RESIDUE   000      9
CONECT      C      3 O    OA   OXT
CONECT      O      1 C
CONECT      OA     2 C    CB
CONECT      CB     4 OA   HB   HBA  HBB
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HXT    1 OXT
END   
HET    000              9
HETNAM     000 methyl hydrogen carbonate
FORMUL      000    C2 H4 O3

RESIDUE   001     87
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  O03
CONECT      C04    3 C03  C05  O04
CONECT      C05    3 C04  C06  O05
CONECT      C06    3 C01  C05 H061
CONECT      O03    2 C03  C07
CONECT      C07    4 O03 H071 H072 H073
CONECT      O04    2 C04  C08
CONECT      C08    4 O04 H081 H082 H083
CONECT      O05    2 C05  C09
CONECT      C09    4 O05 H091 H092 H093
CONECT      C10    4 C01  F10  F11  C11
CONECT      F10    1 C10
CONECT      F11    1 C10
CONECT      C11    3 C10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11  C12  C16
CONECT      C12    4 N12  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N12  C15  C17 H161
CONECT      C17    3 C16  O17  O18
CONECT      O17    1 C17
CONECT      O18    2 C17  C18
CONECT      C18    4 O18  C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  N23 H231
CONECT      N23    2 C23  C24
CONECT      C24    3 N23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C22  C25 H261
CONECT      C27    4 C18  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
END   
HET    001             87
HETSYN     001 FKB-001
HETNAM     001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP
HETNAM   2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR
HETNAM   3 001 OPYL)-BUTYL ESTER
FORMUL      001    C35 H42 F2 N2 O6

RESIDUE   002     67
CONECT      C1     4 C2   C6   N3   H1
CONECT      C2     4 C1   C3   C12  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 N3   C22  O4
CONECT      C6     3 C1   O6   N2
CONECT      C7     4 C8   C11  N2   H7
CONECT      C8     4 C7   C13  H81  H82
CONECT      C9     3 C10  N1   O3
CONECT      C10    4 C9   C22 H101 H102
CONECT      C11    3 C7   O1   O5
CONECT      C12    4 C2  H121 H122 H123
CONECT      N3     3 C1   C5   HN3
CONECT      O6     1 C6
CONECT      O1     1 C11
CONECT      O2     2 N1   HO2
CONECT      C13    4 C8   C20  C21  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      N1     3 C9   O2   HN1
CONECT      O3     1 C9
CONECT      C22    4 C5   C10  C23  H22
CONECT      C23    4 C22  C14 H231 H232
CONECT      O4     1 C5
CONECT      N2     3 C6   C7   HN2
CONECT      O5     2 C11  HO5
CONECT      C14    3 C23  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT      HO2    1 O2
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN1    1 N1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    002             67
HETNAM     002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL
HETNAM   2 002 EUCYL-L-LEUCINE
FORMUL      002    C23 H35 N3 O6

RESIDUE   003     58
CONECT      C2     3 O11  N3   N1
CONECT      O11    1 C2
CONECT      N3     3 C2   C7   C4
CONECT      C7     4 N3   C8  H7C1 H7C2
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C4     3 N3   N16  C5
CONECT      N16    2 C4   N15
CONECT      N15    3 N16  C23  C14
CONECT      C23    4 N15  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C30  C28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C28  H33
CONECT      C28    3 C29  C33  C27
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C14    3 N15  C17  C5
CONECT      C17    3 C14  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  N20  H21
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C5     3 C4   C14  C6
CONECT      C6     3 C5   O13  N1
CONECT      O13    1 C6
CONECT      N1     3 C2   C6   C12
CONECT      C12    4 N1  H121 H122 H123
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    003             58
HETNAM     003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3
HETNAM   2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D
HETNAM   3 003 IONE
FORMUL      003    C26 H25 N5 O2

RESIDUE   004     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     3 CA   CG1  CG2
CONECT      CE     3 CD1  CD2  HE
CONECT      CD1    3 CE   CG1  HD1
CONECT      CD2    3 CE   CG2  HD2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HE     1 CE
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    004             20
HETSYN     004 L-Phenylglycine
HETNAM     004 (2S)-amino(phenyl)ethanoic acid
FORMUL      004    C8 H9 N1 O2

RESIDUE   005     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CB1  HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    CB1  OB2  HA
CONECT      CD     3 CG   CE1  CE2
CONECT      CG     4 CD   CB1  HG   HGA
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB1    4 N    CA   CG   HB1
CONECT      OB2    2 CA  HOB2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CH   CE1  HZ1
CONECT      CZ2    3 CH   CE2  HZ2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH     1 CH
CONECT      HB1    1 CB1
CONECT     HOB2    1 OB2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    005             27
HETNAM     005 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
FORMUL      005    C10 H13 N1 O3

RESIDUE   006     86
CONECT      N2     3 C20  C48  HN2
CONECT      C20    4 N2   C21  C28  H20
CONECT      O20    2 C28 HO20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      O21    1 C29
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C20  O20  C29  H28
CONECT      C29    3 O21  C28  N50
CONECT      N30    3 C31  C55 HN30
CONECT      O30    2 C35 HO30
CONECT      C31    4 N30  C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O30  C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT      C40    3 C41  C47  H40
CONECT      O40    1 C48
CONECT      C41    3 C40  C42  H41
CONECT      O41    2 C45  C49
CONECT      C42    3 C41  C43  C45
CONECT      C43    4 C42  H43 H43A H43B
CONECT      C44    4 C46  H44 H44A H44B
CONECT      C45    3 O41  C42  C46
CONECT      C46    3 C44  C45  C47
CONECT      C47    3 C40  C46  H47
CONECT      C48    3 N2   O40  C49
CONECT      C49    4 O41  C48  H49 H49A
CONECT      C50    4 N50  S50  H50 H50A
CONECT      N50    3 C29  C50  C54
CONECT      O50    1 C55
CONECT      S50    2 C50  C51
CONECT      C51    4 S50  C52  C53  C54
CONECT      C52    4 C51  H52 H52A H52B
CONECT      C53    4 C51  H53 H53A H53B
CONECT      C54    4 N50  C51  C55  H54
CONECT      C55    3 N30  O50  C54
CONECT      HN2    1 N2
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN30    1 N30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
END   
HET    006             86
HETSYN     006 KNI-10006
HETNAM     006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-
HETNAM   2 006 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di
HETNAM   3 006 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca
HETNAM   4 006 rboxamide
FORMUL      006    C35 H41 N3 O6 S1

RESIDUE   007     30
CONECT      C1     4 C2   C3  H1C1 H1C2
CONECT      C2     4 C1   C4  H2C1 H2C2
CONECT      C3     4 C1   C5   C6   C12
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C3   C4  H5C1 H5C2
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      C12    4 C3   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    007             30
HETSYN     007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE
HETNAM     007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
FORMUL      007    C12 H17 N1

RESIDUE   008     48
CONECT      F7     1 C1
CONECT      C1     3 F7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      C8     4 C6   C9  H8C1 H8C2
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  H101 H102
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C19  C15
CONECT      C19    4 N14  C18 H191 H192
CONECT      C18    3 C19  C20  C17
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C17    3 C18  C23  C16
CONECT      C23    3 C22  C17  H23
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 N14  C16  C24  H15
CONECT      C24    3 C15  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 H261 H262
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    008             48
HETNAM     008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4
HETNAM   2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
FORMUL      008    C20 H22 F1 N3 O2

RESIDUE   009     88
CONECT      C      3 O    N    C30
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 CA   OG   C2   H1
CONECT      OG     2 C1   HOG
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C20  HN2
CONECT      C20    4 N2   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N27
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C25  C28  C29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      C29    4 N27  H29 H29A H29B
CONECT      C30    4 C    N31  C35  C51
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C36
CONECT      C35    4 C30  N34  H35 H35A
CONECT      C36    4 N34  C41  H36 H36A
CONECT      C41    3 C36  C42  C43
CONECT      C42    3 C41  C45  H42
CONECT      C43    3 C41  C44  H43
CONECT      C44    3 C43  C46  H44
CONECT      C45    3 C42  C46  H45
CONECT      C46    3 C44  C45  H46
CONECT      C51    4 C30  C56  H51 H51A
CONECT      C52    3 C53  C57  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  C57
CONECT      C57    3 C52  C56  H57
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 C1
CONECT      HOG    1 OG
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN31    1 N31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H57    1 C57
END   
HET    009             88
HETNAM     009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylam
HETNAM   2 009 ino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4
HETNAM   3 009 -carboxamide
FORMUL      009    C37 H43 N5 O3

RESIDUE   00A     49
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    1 P
CONECT      O3P    2 P    CC
CONECT      CC     3 O3P  C1C  O2
CONECT      C1C    3 CC   C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C CL4A  C5C
CONECT     CL4A    1 C4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      O2     1 CC
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HO2P    1 O2P
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    00A             49
HETNAM     00A 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosp
HETNAM   2 00A horyl]adenosine
FORMUL      00A    C17 H17 Cl1 N5 O8 P1

RESIDUE   00B     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  SG3
CONECT      CD     4 N    SG3  HD   HDA
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      SG3    2 CB   CD
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    00B             21
HETNAM     00B (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      00B    C6 H11 N1 O2 S1

RESIDUE   00C     17
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    O4
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     4 CB   OD2  O3   OD1
CONECT      OD2    1 SG
CONECT      O3     1 SG
CONECT      O4     2 C    H6
CONECT      OD1    2 SG  HOD1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H6     1 O4
CONECT     HOD1    1 OD1
END   
HET    00C             17
HETSYN     00C D-Cysteine sulfinic acid
HETNAM     00C 3-sulfo-D-alanine
FORMUL      00C    C3 H7 N1 O5 S1

RESIDUE   00D     22
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB1  CB2  HA
CONECT      CB1    4 CA   CD1  CD2  CD3
CONECT      CB2    4 CA   HB2 HB2A HB2B
CONECT      CD1    4 CB1  HD1 HD1A HD1B
CONECT      CD2    4 CB1  HD2 HD2A HD2B
CONECT      CD3    4 CB1  HD3 HD3A HD3B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT     HD3B    1 CD3
END   
HET    00D             22
HETNAM     00D (2R)-3,3-dimethylbutan-2-amine
FORMUL      00D    C6 H15 N1

RESIDUE   00E     21
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    NB   HAA  HAB
CONECT      NB     3 CA   CD1  CD2
CONECT      OZ     2 CE1  CE2
CONECT      CD1    4 NB   CE1  HD1 HD1A
CONECT      CD2    4 NB   CE2  HD2 HD2A
CONECT      CE1    4 OZ   CD1  HE1 HE1A
CONECT      CE2    4 OZ   CD2  HE2 HE2A
CONECT      OXT    2 C    HXT
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HXT    1 OXT
END   
HET    00E             21
HETNAM     00E morpholin-4-ylacetic acid
FORMUL      00E    C6 H11 N1 O3

RESIDUE   00F     36
CONECT      N13    3 C15 HN13 HN1A
CONECT      C15    4 N13  C16  P33  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      P33    4 C15  O36  C37  OP3
CONECT      O36    2 P33 HO36
CONECT      C37    4 P33  C39  H37 H37A
CONECT      C39    4 C37  C40  C45  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C45    3 C39  O46  OXT
CONECT      O46    1 C45
CONECT      OP3    1 P33
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
xxCONECT     HO36    1 O36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      OXT    2 C45  HXT
CONECT      HXT    1 OXT
END   
HET    00F             36
HETNAM     00F (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph
HETNAM   2 00F oryl]-2-methylpropanoic acid
FORMUL      00F    C12 H18 N1 O4 P1

RESIDUE   00G     31
CONECT      C17    3 C16  N13  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  N13  H14
CONECT      N13    3 C17  C14  C12
CONECT      C12    4 N13  C11  H12 H12A
CONECT      C11    4 C12  O10  H11 H11A
CONECT      O10    2 C11  C3
CONECT      C3     3 O10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C9   C6
CONECT      C9     3 C5   C8   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C1
CONECT      C1     3 C2   C6   H1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      HN7    1 N7
END   
HET    00G             31
HETNAM     00G 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
FORMUL      00G    C14 H14 N2 O1

RESIDUE   00H     33
CONECT      N12    3 C13 HN12 HN1A
CONECT      C13    4 N12  C14  P21  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      P21    4 C13  O22  O23  C24
CONECT      O22    2 P21 HO22
CONECT      O23    1 P21
CONECT      C24    4 P21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  O27  OXT
CONECT      O27    1 C26
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      OXT    2 C26  HXT
CONECT      HXT    1 OXT
END   
HET    00H             33
HETNAM     00H 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]
HETNAM   2 00H propanoic acid
FORMUL      00H    C11 H16 N1 O4 P1

RESIDUE   00I     77
CONECT      C      3 O    N1   CA
CONECT      N      3 S    CA   HN
CONECT      O      1 C
CONECT      S      4 N    C2   O1S  O2S
CONECT      C1     3 C2   C9   H1
CONECT      N1     3 C    CA1  HN1
CONECT      O1     1 C21
CONECT      C2     3 S    C1   C3
CONECT      N2     3 C21  C22  C62
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CF     3 CZ   NG1  NG2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 CF   CE1  CE2
CONECT      C10    3 C4   C5   C9
CONECT      O1S    1 S
CONECT      C21    3 O1   N2   CA1
CONECT      C22    4 N2   C32  H22 H22A
CONECT      O2S    1 S
CONECT      C32    4 C22  C42  H32 H32A
CONECT      C42    4 C32  C52  H42 H42A
CONECT      C52    4 C42  C62  H52 H52A
CONECT      C62    4 N2   C52  H62 H62A
CONECT      CA1    4 N1   C21  CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CD2    3 CE2  CG1  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      OE1    1 CD
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG1    3 CB1  CD1  CD2
CONECT      NG1    2 CF  HNG1
CONECT      NG2    3 CF  HNG2 HNGA
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      OE2    2 CD  HOE2
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNG1    1 NG1
CONECT     HNG2    1 NG2
CONECT     HNGA    1 NG2
CONECT     HOE2    1 OE2
END   
HET    00I             77
HETNAM     00I N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-y
HETNAM   2 00I lethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamin
HETNAM   3 00I e
FORMUL      00I    C30 H35 N5 O6 S1

RESIDUE   00J     61
CONECT      O30    1 C26
CONECT      C26    3 O30  N28  C25
CONECT      N28    3 C26  C2   H28
CONECT      C2     4 N28 H21C H22C H23C
CONECT      C25    3 C26  C21  C17
CONECT      C21    3 C25  C6   C24
CONECT      C6     3 C21  C4   H6
CONECT      C24    3 C21  O31  C10
CONECT      O31    2 C24  C17
CONECT      C17    3 C25  O31  C1
CONECT      C1     4 C17 H11C H12C H13C
CONECT      C10    3 C24  C19  H10
CONECT      C19    3 C10  C4   O34
CONECT      C4     3 C6   C19  H4
CONECT      O34    2 C19  C22
CONECT      C22    3 O34  C7   C20
CONECT      C7     3 C22  C8   H7
CONECT      C20    3 C22  C5   C23
CONECT      C5     3 C20  C3   H5
CONECT      C23    3 C20  N27  C9
CONECT      N27    2 C23  C8
CONECT      C8     3 C7   N27  H8
CONECT      C9     3 C23  C18  H9
CONECT      C18    3 C9   C3   O33
CONECT      C3     3 C5   C18  H3
CONECT      O33    2 C18  C16
CONECT      C16    4 O33  C15 H161 H162
CONECT      C15    4 C16  N29 H151 H152
CONECT      N29    3 C15  C11  C12
CONECT      C11    4 N29  C13 H111 H112
CONECT      C12    4 N29  C14 H121 H122
CONECT      C14    4 C12  O32 H141 H142
CONECT      O32    2 C14  C13
CONECT      C13    4 C11  O32 H131 H132
CONECT      H28    1 N28
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    00J             61
HETSYN     00J PF-00337210
HETNAM     00J N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-Y
HETNAM   2 00J L]OXY}-1-BENZOFURAN-3-CARBOXAMIDE
FORMUL      00J    C26 H27 N3 O5

RESIDUE   00K     82
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   N
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C      4 O    CA   CX   H40
CONECT      N      3 C8   CA   HN
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   H41
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   H42
CONECT      CG     4 CB   CD   HG   H43
CONECT      CX     3 C    OX   NX
CONECT      OX     1 CX
CONECT      NZ     3 CE   HNZ  H44
CONECT      C1X    4 C6X  C2X  NX   H1X
CONECT      C6X    4 C1X  C5X  H6X H6XA
CONECT      C5X    4 C6X  C4X  H5X H5XA
CONECT      C4X    4 C5X  C3X  H4X H4XA
CONECT      C3X    4 C4X  C2X  H3X H3XA
CONECT      C2X    4 C1X  C3X  H2X H2XA
CONECT      NX     3 CX   C1X  HNX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HNZ    1 NZ
CONECT      H40    1 C
CONECT      H41    1 CB
CONECT      H42    1 CE
CONECT      H43    1 CG
CONECT      H44    1 NZ
CONECT      H6X    1 C6X
CONECT      H5X    1 C5X
CONECT      H4X    1 C4X
CONECT      H3X    1 C3X
CONECT      H2X    1 C2X
CONECT      HNX    1 NX
CONECT      H1X    1 C1X
CONECT     H2XA    1 C2X
CONECT     H3XA    1 C3X
CONECT     H4XA    1 C4X
CONECT     H5XA    1 C5X
CONECT     H6XA    1 C6X
END   
HET    00K             82
HETSYN     00K MOL-106
HETNAM     00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-
HETNAM   2 00K 2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-
HETNAM   3 00K pyrazolo[1,2-a]pyridazine-1-carboxamide
FORMUL      00K    C28 H44 N6 O4

RESIDUE   00L     84
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   N
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C      4 O    CA   C9X  H41
CONECT      N      3 C8   CA   HN
CONECT      O      2 C    H42
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      O1X    1 C9X
CONECT      C9X    3 C    O1X  N1X
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      C1X    3 C6X  C2X  C7X
CONECT      C6X    3 C1X  C5X  H6X
CONECT      C5X    3 C6X  C4X  H5X
CONECT      C4X    3 C5X  C3X  H4X
CONECT      C3X    3 C4X  C2X  H3X
CONECT      C2X    3 C1X  C3X  H2X
CONECT      C7X    4 C1X  C8X  H7X H7XA
CONECT      C8X    4 C7X  N1X  H8X H8XA
CONECT      N1X    3 C9X  C8X HN1X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H41    1 C
CONECT      H42    1 O
CONECT      H6X    1 C6X
CONECT      H5X    1 C5X
CONECT      H4X    1 C4X
CONECT      H3X    1 C3X
CONECT      H2X    1 C2X
CONECT      H7X    1 C7X
CONECT     H7XA    1 C7X
CONECT      H8X    1 C8X
CONECT     H8XA    1 C8X
CONECT     HN1X    1 N1X
END   
HET    00L             84
HETSYN     00L MOL-126
HETNAM     00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(
HETNAM   2 00L 1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl
HETNAM   3 00L ]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxa
HETNAM   4 00L mide
FORMUL      00L    C30 H42 N8 O4

RESIDUE   00M     27
CONECT      C60    4 N    C61  C68  H60
CONECT      N      3 C60  H    H2
CONECT      O60    2 C68 HO60
CONECT      C61    4 C60  C62  H61 H61A
CONECT      O      1 C
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C68    4 C60  O60  C    H68
CONECT      C      3 O    C68  OXT
CONECT      H60    1 C60
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HO60    1 O60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    00M             27
HETNAM     00M (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
FORMUL      00M    C10 H13 N1 O3

RESIDUE   00N     70
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   N
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C      4 O    CA   C1X  H33
CONECT      N      3 C8   CA   HN
CONECT      O      2 C    H34
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      C1X    3 C    N1X  S1X
CONECT      N1X    2 C1X  C2X
CONECT      S1X    2 C1X  C3X
CONECT      C2X    3 N1X  C3X  H2X
CONECT      C3X    3 S1X  C2X  H3X
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H33    1 C
CONECT      H34    1 O
END   
HET    00N             70
HETSYN     00N MOL-127
HETNAM     00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(
HETNAM   2 00N S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydr
HETNAM   3 00N o-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide
FORMUL      00N    C24 H34 N8 O3 S1

RESIDUE   00O     33
CONECT      C37    3 C26  C7   H37
CONECT      C26    3 C37  C25  H26
CONECT      C25    3 C26  C34  H25
CONECT      C34    3 C25  C23  H34
CONECT      C23    3 C34  C7   H23
CONECT      C7     3 C37  C23  CB
CONECT      CB     4 C7   CA   C1   HB1
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C1     3 CB   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2A
CONECT      H37    1 C37
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H34    1 C34
CONECT      H23    1 C23
CONECT      HB1    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2A    1 C2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    00O             33
HETNAM     00O beta-phenyl-D-phenylalanine
FORMUL      00O    C15 H15 N1 O2

RESIDUE   00P     62
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C18  HN1
CONECT      C2     4 C1   C3   C7   H2
CONECT      N2     3 C5   HN2 HN2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N2   C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C2   C6   H7   H7A
CONECT      N07    3 C08  C12  C31
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  N11  C14
CONECT      N11    3 N10  C12  C17
CONECT      C12    3 N07  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N10  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 N11  C16  C18  H17
CONECT      C18    3 N1   C17  O19
CONECT      O19    1 C18
CONECT      C31    4 N07  C32  H31 H31A
CONECT      C32    4 C31  S33  H32 H32A
CONECT      S33    4 C32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    3 S33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    00P             62
HETNAM     00P (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2
HETNAM   2 00P -(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]tr
HETNAM   3 00P iazolo[1,2-a]pyridazine-5-carboxamide
FORMUL      00P    C22 H29 N5 O5 S1

RESIDUE   00Q     73
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NX
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NX     3 C    CAX  CDX
CONECT      CAX    4 NX   CX   CBX  HAX
CONECT      CX     3 CAX  OX   NY
CONECT      OX     1 CX
CONECT      CBX    4 CAX  CGX  HBX HBXA
CONECT      CGX    4 CBX  CDX  HGX  H17
CONECT      CDX    4 NX   CGX  HDX  H12
CONECT      CY     4 OY   CAY  C17  HY
CONECT      NY     3 CX   CAY  HNY
CONECT      OY     2 CY   HOY
CONECT      CAY    4 CY   NY   CBY  HAY
CONECT      CBY    4 CAY  CGY  HBY HBYA
CONECT      CDY    4 NEY  CGY  HDY HDYA
CONECT      NEY    3 CDY  CZY HNEY
CONECT      CGY    4 CBY  CDY  HGY HGYA
CONECT      NH1    2 CZY HNH1
CONECT      NH2    3 CZY HNH2 HNHA
CONECT      CZY    3 NEY  NH1  NH2
CONECT      S1     2 C17  C71
CONECT      N11    2 C17  C21
CONECT      C17    3 CY   S1   N11
CONECT      C21    3 N11  C31  C71
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  H41
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 S1   C21  C61
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HAX    1 CAX
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HGX    1 CGX
CONECT      H17    1 CGX
CONECT      HDX    1 CDX
CONECT      H12    1 CDX
CONECT     HNH1    1 NH1
CONECT      HY     1 CY
CONECT      HNY    1 NY
CONECT      HOY    1 OY
CONECT      HAY    1 CAY
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HDY    1 CDY
CONECT     HDYA    1 CDY
CONECT     HNEY    1 NEY
CONECT      HGY    1 CGY
CONECT     HGYA    1 CGY
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H61    1 C61
END   
HET    00Q             73
HETSYN     00Q RWJ-30353
HETNAM     00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hyd
HETNAM   2 00Q roxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
FORMUL      00Q    C27 H35 N7 O3 S1

RESIDUE   00R     66
CONECT      C01    4 C02  C06  H01 H01A
CONECT      C02    4 C01  C03  N20  H02
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  C22  H05
CONECT      C06    4 C01  C05  H06 H06A
CONECT      N07    3 C08  C12  C31
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  N11  C14
CONECT      N11    3 N10  C12  C17
CONECT      C12    3 N07  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N10  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 N11  C16  C18  H17
CONECT      C18    3 C17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C02  C18 HN20
CONECT      C22    3 C05  N23  C26
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C22  N25  H26
CONECT      N27    3 C24 HN27 HN2A
CONECT      C31    4 N07  C32  H31 H31A
CONECT      C32    4 C31  S33  H32 H32A
CONECT      S33    4 C32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    3 S33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     HN23    1 N23
END   
HET    00R             66
HETNAM     00R (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1
HETNAM   2 00R ,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro
HETNAM   3 00R -1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
FORMUL      00R    C24 H29 N7 O5 S1

RESIDUE   00S     22
CONECT      N23    3 C16 HN23  H2
CONECT      C16    4 N23  C17  H16 H16A
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C24  H21
CONECT      C24    3 C21  C27  C19
CONECT      C27    3 C24  N35  N34
CONECT      N35    2 C27 HN35
CONECT      N34    3 C27 HN34 HN3A
CONECT      C19    3 C24  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT     HN23    1 N23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN35    1 N35
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H2     1 N23
END   
HET    00S             22
HETNAM     00S 4-(aminomethyl)benzenecarboximidamide
FORMUL      00S    C8 H11 N3

RESIDUE   00T     22
CONECT      N19    3 C10 HN19  H2
CONECT      C10    4 N19  C6   H10 H10A
CONECT      C6     3 C10  C5   C7
CONECT      C5     3 C6   C32  C4
CONECT      C32    4 C5   N33  H32 H32A
CONECT      N33    3 C32 HN33 HN3A
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C7
CONECT      CL1    1 C2
CONECT      C7     3 C6   C2   H7
CONECT     HN19    1 N19
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H2     1 N19
END   
HET    00T             22
HETNAM     00T (4-chlorobenzene-1,2-diyl)dimethanamine
FORMUL      00T    C8 H11 Cl1 N2

RESIDUE   00U     40
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   OXT
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
END   
HET    00U             40
HETNAM     00U (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2
HETNAM   2 00U -a]pyridazine-1-carboxylic acid
FORMUL      00U    C15 H19 N3 O3

RESIDUE   00V     28
CONECT      C      4 O    CA   CX   H40
CONECT      N      3 CA   HN   H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   H41
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   H42
CONECT      CG     4 CB   CD   HG   H43
CONECT      CX     3 C    OX   OXT
CONECT      OX     1 CX
CONECT      NZ     3 CE   HNZ  H44
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HNZ    1 NZ
CONECT      H40    1 C
CONECT      H41    1 CB
CONECT      H42    1 CE
CONECT      H43    1 CG
CONECT      H44    1 NZ
CONECT      H2     1 N
CONECT      OXT    2 CX   HXT
CONECT      HXT    1 OXT
END   
HET    00V             28
HETNAM     00V (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
FORMUL      00V    C7 H16 N2 O3

RESIDUE   00W     30
CONECT      C      4 O    CA   CX   H41
CONECT      N      3 CA   HN   H2
CONECT      O      2 C    H42
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      OX     1 CX
CONECT      CX     3 C    OX   OXT
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H41    1 C
CONECT      H42    1 O
CONECT      H2     1 N
CONECT      OXT    2 CX   HXT
CONECT      HXT    1 OXT
END   
HET    00W             30
HETNAM     00W 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-
HETNAM   2 00W hexonic acid
FORMUL      00W    C7 H16 N4 O3

RESIDUE   00X     22
CONECT      N30    3 C31 HN30 HN3A
CONECT      O30    2 C35 HO30
CONECT      C31    4 N30  C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O30  C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
END   
HET    00X             22
HETNAM     00X (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
FORMUL      00X    C9 H11 N1 O1

RESIDUE   00Y     33
CONECT      C      4 O    CA   C1X  H33
CONECT      N      3 CA   HN   H2
CONECT      O      2 C    H34
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      C1X    3 C    N1X  S1X
CONECT      N1X    2 C1X  C2X
CONECT      S1X    2 C1X  C3X
CONECT      C2X    3 N1X  C3X  H2X
CONECT      C3X    3 S1X  C2X  H3X
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H33    1 C
CONECT      H34    1 O
CONECT      H2     1 N
END   
HET    00Y             33
HETNAM     00Y 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl
HETNAM   2 00Y ]guanidine
FORMUL      00Y    C9 H17 N5 O1 S1

RESIDUE   010     16
CONECT      C      4 O    C6   H    HA
CONECT      O      2 C    HO
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C    C1   C5
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    010             16
HETNAM     010 phenylmethanol
FORMUL      010    C7 H8 O1

RESIDUE   011     25
CONECT      C5     4 C4   C6   HAA HAAA
CONECT      C4     4 C5   C3   HAB HABA
CONECT      O      1 C1
CONECT      C6     4 C5   C7   HAU HAUA
CONECT      C3     4 C4   C2   HAV HAVA
CONECT      C7     4 C6   N    HAW HAWA
CONECT      C2     4 C3   C1   HAX HAXA
CONECT      N      3 C7  HNBA  H2
CONECT      C1     3 O    C2   OXT
CONECT      HAA    1 C5
CONECT     HAAA    1 C5
CONECT      HAB    1 C4
CONECT     HABA    1 C4
CONECT      HAU    1 C6
CONECT     HAUA    1 C6
CONECT      HAV    1 C3
CONECT     HAVA    1 C3
CONECT      HAW    1 C7
CONECT     HAWA    1 C7
CONECT      HAX    1 C2
CONECT     HAXA    1 C2
CONECT     HNBA    1 N
CONECT      H2     1 N
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    011             25
HETNAM     011 7-aminoheptanoic acid
FORMUL      011    C7 H15 N1 O2

RESIDUE   012     79
CONECT      C      3 O    N    C30
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 CA   OG   C2   H1
CONECT      OG     2 C1   HOG
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C20  HN2
CONECT      C20    4 N2   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N27
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C25  C28  C29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      C29    4 N27  H29 H29A H29B
CONECT      C30    4 C    N31  C35  H30
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C36
CONECT      C35    4 C30  N34  H35 H35A
CONECT      C36    4 N34  C41  H36 H36A
CONECT      C41    3 C36  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  O47
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C43  C48
CONECT      C48    4 O47  H48 H48A H48B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 C1
CONECT      HOG    1 OG
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     HN31    1 N31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    012             79
HETSYN     012 (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxyl
HETSYN   2 012 ic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino
HETSYN   3 012 )-2-hydroxy-propyl]-amide
HETNAM     012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]am
HETNAM   2 012 ino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazol
HETNAM   3 012 idine-4-carboxamide
FORMUL      012    C31 H39 N5 O4

RESIDUE   013     15
CONECT      C1     3 C2   N5   H1
CONECT      C2     3 C1   S3   C6
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     4 C2   O7   H61 H62A
CONECT      O7     2 C6   C10
CONECT      C10    3 O7   O24  OXT
CONECT      O24    1 C10
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
END   
HET    013             15
HETNAM     013 1,3-thiazol-5-ylmethyl hydrogen carbonate
FORMUL      013    C5 H5 N1 O3 S1

RESIDUE   014     25
CONECT      F      1 C8
CONECT      CL     1 C10
CONECT      C1     3 O1   C2   O2
CONECT      N1     2 N2   C3
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C4
CONECT      N2     3 N1   C4   C5
CONECT      O2     1 C1
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C5   C6   HN3
CONECT      C4     3 C2   N2   H4
CONECT      N4     2 C5   C12
CONECT      C5     3 N2   N3   N4
CONECT      C6     3 N3   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 F    C7   C10
CONECT      C10    3 CL   C8   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N4   C6   C11
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HN3    1 N3
END   
HET    014             25
HETNAM     014 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-
HETNAM   2 014 4-carboxylic acid
FORMUL      014    C11 H6 Cl1 F1 N4 O2

RESIDUE   015     45
CONECT      N11    3 C12  H11  H2
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    4 C12  C14  O41  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C44  N58  H15
CONECT      C26    4 C12  C28 H261 H262
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O41    2 C13  HO4
CONECT      C44    4 C15  C45 H441 H442
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C45  C51  H52
CONECT      N58    3 C15  H58  H1
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HO4    1 O41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H58    1 N58
CONECT      H2     1 N11
CONECT      H1     1 N58
END   
HET    015             45
HETNAM     015 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
FORMUL      015    C18 H24 N2 O1

RESIDUE   016     86
CONECT      N30    3 C31  C55 HN30
CONECT      O30    2 C35 HO30
CONECT      C31    4 N30  C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O30  C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT      C40    3 O40  C41  N60
CONECT      O40    1 C40
CONECT      C41    4 C40  O41  H41 H41A
CONECT      O41    2 C41  C42
CONECT      C42    3 O41  C43  C48
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43  H44 H44A H44B
CONECT      C45    3 C43  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C42  C47  C49
CONECT      C49    4 C48  H49 H49A H49B
CONECT      C50    4 N50  S50  H50 H50A
CONECT      N50    3 C50  C54  C69
CONECT      O50    1 C55
CONECT      S50    2 C50  C51
CONECT      C51    4 S50  C52  C53  C54
CONECT      C52    4 C51  H52 H52A H52B
CONECT      C53    4 C51  H53 H53A H53B
CONECT      C54    4 N50  C51  C55  H54
CONECT      C55    3 N30  O50  C54
CONECT      C60    4 N60  C61  C68  H60
CONECT      N60    3 C40  C60 HN60
CONECT      O60    2 C68 HO60
CONECT      C61    4 C60  C62  H61 H61A
CONECT      O61    1 C69
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C68    4 C60  O60  C69  H68
CONECT      C69    3 N50  O61  C68
CONECT     HN30    1 N30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
CONECT      H60    1 C60
CONECT     HN60    1 N60
CONECT     HO60    1 O60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
END   
HET    016             86
HETSYN     016 KNI-10772
HETNAM     016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-
HETNAM   2 016 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di
HETNAM   3 016 hydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-c
HETNAM   4 016 arboxamide
FORMUL      016    C35 H41 N3 O6 S1

RESIDUE   017     75
CONECT      N1     3 C2   H11  H12
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38 H321 H322
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 N20
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    017             75
HETSYN     017 Darunavir; TMC114; UIC-94017
HETNAM     017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[
HETNAM   2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD
HETNAM   3 017 ROXYPROPYLCARBAMATE
FORMUL      017    C27 H37 N3 O7 S

RESIDUE   018     29
CONECT      OAR    1 NAQ
CONECT      NAQ    3 OAR  OAP  CAI
CONECT      OAP    1 NAQ
CONECT      CAI    3 NAQ  CAH  CAJ
CONECT      CAH    3 CAI  CAD  HAH
CONECT      CAD    3 CAH  CAC  CAE
CONECT      CAC    4 CAD  FAA  FAG  FAB
CONECT      FAA    1 CAC
CONECT      FAG    1 CAC
CONECT      FAB    1 CAC
CONECT      CAJ    3 CAI  CAF  NAK
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    4 NAK  CAM  HAL HALA
CONECT      CAM    3 CAL  CAN  CAS
CONECT      CAN    3 CAM  SAO  HAN
CONECT      SAO    2 CAN  CAT
CONECT      CAT    3 SAO  CAS  HAT
CONECT      CAS    3 CAM  CAT  HAS
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
END   
HET    018             29
HETNAM     018 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)anil
HETNAM   2 018 ine
FORMUL      018    C12 H9 F3 N2 O2 S1

RESIDUE   019     28
CONECT      C21    3 N74  O76  OXT
CONECT      N74    3 C21  C75  C95
CONECT      C75    4 N74  C77 H751 H752
CONECT      O76    1 C21
CONECT      C77    3 C75  C80  N83
CONECT      C80    3 C77  S81  H80
CONECT      S81    2 C80  C82
CONECT      C82    3 S81  N83  C85
CONECT      N83    2 C77  C82
CONECT      C85    4 C82  C86  C90  H85
CONECT      C86    4 C85 H861 H862 H863
CONECT      C90    4 C85 H901 H902 H903
CONECT      C95    4 N74 H951 H952 H953
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H80    1 C80
CONECT      H85    1 C85
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT     H903    1 C90
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
CONECT      OXT    2 C21  HXT
CONECT      HXT    1 OXT
END   
HET    019             28
HETNAM     019 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbami
HETNAM   2 019 c acid
FORMUL      019    C9 H14 N2 O2 S1

RESIDUE   01A     99
CONECT      O7A    2 P3A HO7A
CONECT      P3A    4 O7A  O9A  O8A O3A'
CONECT      O9A    2 P3A HO9A
CONECT      O8A    1 P3A
CONECT     O3A'    2 P3A C3A'
CONECT     C3A'    4O3A' C2A' C4A' H3A'
CONECT     C2A'    4C3A' O2A' C1A' H2A'
CONECT     O2A'    2C2A' H2AA
CONECT     C1A'    4C2A'  N9A O4A' H1A'
CONECT      N9A    3C1A'  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C4A  C2A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT     O4A'    2C1A' C4A'
CONECT     C4A'    4C3A' O4A' C5A' H4A'
CONECT     C5A'    4C4A' O5A' H5A' H5AA
CONECT     O5A'    2C5A'  P1A
CONECT      P1A    4O5A'  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HO2A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HO5A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      CAP    4 CBP  OAP  C9P  HAP
CONECT      OAP    2 CAP HOAP
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P HN8P
CONECT      C7P    4 N8P  C6P  H7P H7PA
CONECT      C6P    4 C7P  C5P  H6P H6PA
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P HN4P
CONECT      C3P    4 N4P  C2P  H3P H3PA
CONECT      C2P    4 C3P  S1P  H2P H2PA
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C    H1   H1A
CONECT      C      3 C1   O2   C1'
CONECT      O2     1 C
CONECT      C1'    3 C    C6   C2
CONECT      C6     3 C1'  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1'  C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3  CL4A
CONECT     CL4A    1 C4
xxCONECT     HO7A    1 O7A
xxCONECT     HO9A    1 O9A
CONECT     H3A'    1C3A'
CONECT     H2A'    1C2A'
CONECT     H2AA    1O2A'
CONECT     H1A'    1C1A'
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     H4A'    1C4A'
CONECT     H5A'    1C5A'
CONECT     H5AA    1C5A'
xxCONECT     HO2A    1 O2A
xxCONECT     HO5A    1 O5A
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT     HN8P    1 N8P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT     HN4P    1 N4P
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    01A             99
HETNAM     01A 4-Chlorophenacyl-coenzyme A
FORMUL      01A    C29 H41 Cl1 N7 O17 P3 S1

RESIDUE   01B     27
CONECT      C1     4 C2   N2   C6   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C1   HN2 HN2A
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   OXT  O3
CONECT      OXT    2 C3   HXT
CONECT      C6     4 C1   C7   H6   H6A
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O3     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    01B             27
HETNAM     01B (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
FORMUL      01B    C10 H13 N1 O3

RESIDUE   01C     32
CONECT      N      3 CA   HN3  H2
CONECT      CA     4 N    CB   C    H25
CONECT      CB     4 CA   CG  H261 H262
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H30
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2 HN33
CONECT      CZ2    3 CE2  CH2  H34
CONECT      CH2    3 CZ2  CZ3  H35
CONECT      CZ3    3 CH2  CE3  H36
CONECT      CE3    3 CD2  CZ3  H37
CONECT      C      3 CA   O    C1
CONECT      O      1 C
CONECT      C1     4 C    F11  F12  C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      C2     4 C1   F21  F22  F23
CONECT      F21    1 C2
CONECT      F22    1 C2
CONECT      F23    1 C2
CONECT      HN3    1 N
CONECT      H25    1 CA
CONECT     H261    1 CB
CONECT     H262    1 CB
CONECT      H30    1 CD1
CONECT     HN33    1 NE1
CONECT      H34    1 CZ2
CONECT      H35    1 CH2
CONECT      H36    1 CZ3
CONECT      H37    1 CE3
CONECT      H2     1 N
END   
HET    01C             32
HETNAM     01C (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pen
HETNAM   2 01C tan-3-one
FORMUL      01C    C13 H11 F5 N2 O1

RESIDUE   01E     87
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB   H11  H12  H13
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CG3    4 CB   H31  H32  H33
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    CB1  C1   HA
CONECT      CB1    4 CA1 CG11 CG21 CG31
CONECT     CG11    4 CB1 HG11 HG12 HG13
CONECT     CG21    4 CB1 HG21 HG22 HG23
CONECT     CG31    4 CB1 HG31 HG32 HG33
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB2  C2   HA3
CONECT      CB2    4 CA2  CG   HB2  HB3
CONECT      CG     3 CB2  OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    3 ND2  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CE2    3 ND2  CH2  HE2
CONECT      CH2    3 CH1  CE2  HH2
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  H2
CONECT      CA3    4 N2   C3   CB3  HA4
CONECT      C3     4 CA3  O3   C11  H43
CONECT      O3     2 C3   H44
CONECT      CB3    4 CA3  HB1 HB21 HB31
CONECT      C11    3 C3   O11  N21
CONECT      O11    1 C11
CONECT      N21    3 C11  C31  HN2
CONECT      C31    4 N21  C4  H311 H321
CONECT      C4     3 C31  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   I7   C8
CONECT      I7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 CG1
CONECT      H12    1 CG1
CONECT      H13    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      H31    1 CG3
CONECT      H32    1 CG3
CONECT      H33    1 CG3
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1CG21
CONECT     HG22    1CG21
CONECT     HG23    1CG21
CONECT     HG31    1CG31
CONECT     HG32    1CG31
CONECT     HG33    1CG31
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT      HB2    1 CB2
CONECT      HB3    1 CB2
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HE2    1 CE2
CONECT      HH2    1 CH2
CONECT      H2     1 N2
CONECT      HA4    1 CA3
CONECT      HB1    1 CB3
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT      HN2    1 N21
CONECT     H311    1 C31
CONECT     H321    1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H43    1 C3
CONECT      H44    1 O3
END   
HET    01E             87
HETSYN     01E BILC 821
HETNAM     01E (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-
HETNAM   2 01E 3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-y
HETNAM   3 01E l]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimet
HETNAM   4 01E hyl-butanamide
FORMUL      01E    C31 H44 I1 N5 O6

RESIDUE   01F     12
CONECT      C      3 O    O1   OXT
CONECT      O      1 C
CONECT      O1     2 C    C1
CONECT      C1     4 O1   C2  H241 H242
CONECT      C2     4 C1  H251 H252 H253
CONECT     H241    1 C1
CONECT     H242    1 C1
CONECT     H251    1 C2
CONECT     H252    1 C2
CONECT     H253    1 C2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    01F             12
HETNAM     01F ethyl hydrogen carbonate
FORMUL      01F    C3 H6 O3

RESIDUE   01G     61
CONECT      CAA    4 CAC  NAE HAA1 HAA2
CONECT      CAC    4 CAA  OAF HAC1 HAC2
CONECT      OAF    2 CAC  CAD
CONECT      CAD    4 OAF  CAB HAD1 HAD2
CONECT      CAB    4 CAD  NAE HAB1 HAB2
CONECT      NAE    3 CAA  CAB  C8
CONECT      C8     3 NAE  N7   N9
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    2 PA  HO2A
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB  HO2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O3G  O1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      O1G    2 PG  HO1G
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO1G    1 O1G
END   
HET    01G             61
HETNAM     01G 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphat
HETNAM   2 01G e)
FORMUL      01G    C14 H23 N6 O15 P3

RESIDUE   01H     20
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 N6   HN7  H2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H2     1 N7
END   
HET    01H             20
HETNAM     01H 4-hydrazinylbutan-1-amine
FORMUL      01H    C4 H13 N3

RESIDUE   01I     30
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAK
CONECT      CAC    3 CAB  CAD  OAM
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  CAN
CONECT      CAH    3 CAG  CAI  OAP
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      CAK    3 CAB  CAL  HAK
CONECT      CAL    3 CAK  OAM  CAR
CONECT      OAM    2 CAC  CAL
CONECT      CAN    3 CAG  CAO  HAN
CONECT      CAO    3 CAN  OAP  CAQ
CONECT      OAP    2 CAH  CAO
CONECT      CAQ    3 CAO  OAT  OAU
CONECT      CAR    3 CAL  OAS  OAV
CONECT      OAS    1 CAR
CONECT      OAT    2 CAQ HOAT
CONECT      OAU    1 CAQ
CONECT      OAV    2 CAR HOAV
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HOAT    1 OAT
CONECT     HOAV    1 OAV
END   
HET    01I             30
HETNAM     01I naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
FORMUL      01I    C16 H8 O6

RESIDUE   01J     50
CONECT      C10    3 O10  C11  OXT
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    4 C11  C21  C31  H12
CONECT      N13    3 C11  C14  HN3
CONECT      C14    4 N13  O14  N41  H14
CONECT      O14    2 C14  HO4
CONECT      C21    3 C12  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C12  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N41    3 C14  C42  C46
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  C45
CONECT      C45    4 O44  C46 H451 H452
CONECT      C46    4 N41  C45 H461 H462
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N13
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
END   
HET    01J             50
HETNAM     01J N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phe
HETNAM   2 01J nylalanine
FORMUL      01J    C20 H24 N2 O4

RESIDUE   01K    117
CONECT      O1     2 P2   HO1
CONECT      P2     4 O1   O3   O37  O38
CONECT      O3     2 P2   P4
CONECT      P4     4 O3   O5   O35  O36
CONECT      O5     2 P4   C6
CONECT      C6     4 O5   C7   H6   H6A
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    3 C10  N13  O34
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  N17  O33
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  C22  H21 H21A
CONECT      C22    3 C21  NZ   O32
CONECT      NZ     3 C22  CE   HNZ
CONECT      CE     4 NZ   CD   HE   HEA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   C61  HN
CONECT      C      3 CA   O    N64
CONECT      O      1 C
CONECT      O33    1 C16
CONECT      O34    1 C12
CONECT      O35    1 P4
CONECT      O36    2 P4  HO36
CONECT      O37    1 P2
CONECT      O38    2 P2   C39
CONECT      C40    4 C41  C39  O60  H40
CONECT      C41    4 C40  O42  C47  H41
CONECT      O45    2 P43 HO45
CONECT      O46    2 P43 HO46
CONECT      C54    3 N50  C53  N55
CONECT      C63    4 C61  H63 H63A H63B
CONECT      C61    3 N    C63  O62
CONECT      O62    1 C61
CONECT      N64    3 C   HN64 HN6A
CONECT      O32    1 C22
CONECT      C39    4 O38  C40  H39 H39A
CONECT      O60    2 C40  C49
CONECT      O42    2 C41  P43
CONECT      P43    4 O45  O46  O42  O44
CONECT      O44    1 P43
CONECT      C47    4 C41  O48  C49  H47
CONECT      O48    2 C47 HO48
CONECT      C49    4 O60  C47  N50  H49
CONECT      N50    3 C54  C49  C51
CONECT      C51    3 N50  N52  H51
CONECT      N52    2 C51  C53
CONECT      C53    3 C54  N52  C58
CONECT      N55    2 C54  C56
CONECT      C56    3 N55  N57  H56
CONECT      N57    2 C56  C58
CONECT      C58    3 C53  N57  N59
CONECT      N59    3 C58 HN59 HN5A
xxCONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HNZ    1 NZ
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
xxCONECT     HO36    1 O36
CONECT      H40    1 C40
CONECT      H41    1 C41
xxCONECT     HO45    1 O45
xxCONECT     HO46    1 O46
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     H63B    1 C63
CONECT     HN64    1 N64
CONECT     HN6A    1 N64
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H47    1 C47
CONECT     HO48    1 O48
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H56    1 C56
CONECT     HN59    1 N59
CONECT     HN5A    1 N59
END   
HET    01K            117
HETSYN     01K Lysine-COENZYME A derivative
HETNAM     01K [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p
HETNAM   2 01K hosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-car
HETNAM   3 01K bamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thi
HETNAM   4 01K a-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
FORMUL      01K    C31 H53 N10 O19 P3 S1

RESIDUE   01L     24
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21 H22A
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   B    N6   H5
CONECT      B      3 C5   O1A  O1B
CONECT      O1A    2 B    HOA
CONECT      O1B    2 B    HOB
CONECT      N6     3 C5   HN6  H2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HOA    1 O1A
CONECT      HOB    1 O1B
CONECT      HN6    1 N6
CONECT      H2     1 N6
END   
HET    01L             24
HETNAM     01L [(1R)-1-amino-4-methoxybutyl]boronic acid
FORMUL      01L    C5 H14 B1 N1 O3

RESIDUE   01M     25
CONECT      C27    3 O28  C29  OXT
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  C34  H29
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C35
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 N31  N37  N36
CONECT      N37    2 C35  HN7
CONECT      N36    3 C35 HN61 HN62
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HN7    1 N37
CONECT     HN61    1 N36
CONECT     HN62    1 N36
CONECT      OXT    2 C27  HXT
CONECT      HXT    1 OXT
END   
HET    01M             25
HETNAM     01M (3S)-1-carbamimidoylpiperidine-3-carboxylic acid
FORMUL      01M    C7 H13 N3 O2

RESIDUE   01N     35
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H13
CONECT      CB     4 CA   CG  H141 H142
CONECT      CG     4 CB   CD1  CD2  H15
CONECT      CD1    4 CG   CE1 H161 H162
CONECT      CE1    4 CD1  CZ  H171 H172
CONECT      CZ     4 CE1  CE2 H181 H182
CONECT      CE2    4 CZ   CD2 H191 H192
CONECT      CD2    4 CG   CE2 H201 H202
CONECT      N      3 CA   C1   H5
CONECT      C1     4 N    C2  H211 H212
CONECT      C2     3 C1   O21  O22
CONECT      O21    2 C2   HO2
CONECT      O22    1 C2
CONECT      H13    1 CA
CONECT     H141    1 CB
CONECT     H142    1 CB
CONECT      H15    1 CG
CONECT     H161    1 CD1
CONECT     H162    1 CD1
CONECT     H171    1 CE1
CONECT     H172    1 CE1
CONECT     H181    1 CZ
CONECT     H182    1 CZ
CONECT     H191    1 CE2
CONECT     H192    1 CE2
CONECT     H201    1 CD2
CONECT     H202    1 CD2
CONECT      H5     1 N
CONECT     H211    1 C1
CONECT     H212    1 C1
CONECT      HO2    1 O21
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    01N             35
HETNAM     01N N-(carboxymethyl)-3-cyclohexyl-D-alanine
FORMUL      01N    C11 H19 N1 O4

RESIDUE   01O     23
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C4
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 N2   C5   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C3   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   HN3  H2
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 N3
END   
HET    01O             23
HETNAM     01O 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
FORMUL      01O    C7 H12 N4

RESIDUE   01P     56
CONECT      C1     3 C23  C24  H1
CONECT      N1     3 C3   C5   C15
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H2   H2A
CONECT      N2     3 C18  C24  HN2
CONECT      O2     2 C14  C17
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     2 C21  C22
CONECT      C4     3 N4   N5   N6
CONECT      N4     2 C4   C23
CONECT      C5     4 N1   C6   H5   H5A
CONECT      N5     2 C4   C24
CONECT      C6     4 O1   C5   H6   H6A
CONECT      N6     3 C4   C12  HN6
CONECT      C7     3 C8   C20  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C21  H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 N6   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O2   C13  C15
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 O2   H17 H17A H17B
CONECT      C18    3 N2   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C7   C19  C21
CONECT      C21    3 N3   C10  C20
CONECT      C22    3 N3   C18  H22
CONECT      C23    3 C1   N4   H23
CONECT      C24    3 C1   N2   N5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    01P             56
HETNAM     01P N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinoli
HETNAM   2 01P n-3-yl)pyrimidine-2,4-diamine
FORMUL      01P    C24 H24 N6 O2

RESIDUE   01Q     23
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C3
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   HN3  H2
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 N3
END   
HET    01Q             23
HETNAM     01Q 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
FORMUL      01Q    C7 H12 N4

RESIDUE   01R     21
CONECT      N19    3 C20  H19  H2
CONECT      C20    4 N19  C30 H201 H202
CONECT      C30    4 C20  N27 H301 H302
CONECT      N27    3 C30  C21  H27
CONECT      C21    3 N27  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H2     1 N19
END   
HET    01R             21
HETNAM     01R N-(pyridin-4-yl)ethane-1,2-diamine
FORMUL      01R    C7 H11 N3

RESIDUE   01S     43
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1 HB11 HB21  HB3
CONECT      N2     3 C2   CA2  H1
CONECT      CA2    4 N2   C3   HA2  HA3
CONECT      C3     3 CA2  O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   HN1  HN2
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT      HN1    1 N3
CONECT      HN2    1 N3
END   
HET    01S             43
HETNAM     01S N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alany
HETNAM   2 01S lglycinamide
FORMUL      01S    C12 H22 N4 O5

RESIDUE   01T     56
CONECT      C5     3 C6   N4   C11
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C10  C9
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C15    3 C16  C3   C14
CONECT      C17    3 O19  O18  C16
CONECT      C20    3 C21  C26  C14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    3 C20  C25  H26
CONECT      O19    2 C17 HO19
CONECT      O18    1 C17
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C3     3 C15  C2   N4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N4     2 C5   C3
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C11    3 C5   C12  C14
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12 HN13 HN1A
CONECT      C14    3 C15  C20  C11
CONECT      C25    3 C26  C23  H25
CONECT      C23    3 C22  C24  C25
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     HO19    1 O19
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H25    1 C25
END   
HET    01T             56
HETSYN     01T TAK-100
HETNAM     01T [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-me
HETNAM   2 01T thylphenyl)pyridin-3-yl]acetic acid
FORMUL      01T    C22 H30 N2 O2

RESIDUE   01U     18
CONECT      N25    3 C26  H25  H2
CONECT      C26    3 N25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  S34  C29
CONECT      S34    2 C30  C33
CONECT      C33    3 S34  N35  N32
CONECT      N35    3 C33 H351 H352
CONECT      N32    2 C33  C29
CONECT      C29    3 C30  N32  C28
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      H25    1 N25
CONECT      H31    1 C31
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H2     1 N25
END   
HET    01U             18
HETNAM     01U 1,3-benzothiazole-2,6-diamine
FORMUL      01U    C7 H7 N3 S1

RESIDUE   01V     17
CONECT      N'     3 CA'  HN'  H2
CONECT      CA'    4 N'   CB' HA11 HA12
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  CL1
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL2
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL1    1 CG'
CONECT      CL2    1 CDB
CONECT      HN'    1 N'
CONECT     HA11    1 CA'
CONECT     HA12    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      H2     1 N'
END   
HET    01V             17
HETNAM     01V 1-(2,5-dichlorophenyl)methanamine
FORMUL      01V    C7 H7 Cl2 N1

RESIDUE   01W     32
CONECT      O52    1 N5
CONECT      N5     3 O52  O5   C5
CONECT      O5     1 N5
CONECT      C5     3 N5   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N3   C2
CONECT      N3     3 C3   O32  O3
CONECT      O32    1 N3
CONECT      O3     1 N3
CONECT      C2     3 C7   C3   N13
CONECT      N13    3 C2   C1  HN13
CONECT      C1     4 N13  CB   H11  H21
CONECT      CB     4 C1   CA   H1B  H2B
CONECT      CA     4 CB   N    C    HA
CONECT      N      4 CA   H1N  H2N  H3N
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     HN13    1 N13
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      H3N    1 N
END   
HET    01W             32
HETNAM     01W (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
FORMUL      01W    C10 H12 N4 O6

RESIDUE   01X     24
CONECT      N'     3 CA'  H'   H2
CONECT      CA'    4 N'   CB' HA'1 HA'2
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  OL
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL     1 CDB
CONECT      OL     2 CG'  CF
CONECT      CF     4 OL   CH   HF1  HF2
CONECT      CH     3 CF   OH   OXT
CONECT      OH     1 CH
CONECT      H'     1 N'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      H2     1 N'
CONECT      OXT    2 CH   HXT
CONECT      HXT    1 OXT
END   
HET    01X             24
HETNAM     01X [2-(aminomethyl)-4-chlorophenoxy]acetic acid
FORMUL      01X    C9 H10 Cl1 N1 O3

RESIDUE   01Y     22
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   OXT
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C45  H47 H47A
CONECT      C45    4 C44  C47  H45 H45A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    01Y             22
HETNAM     01Y (cyclopentyloxy)acetic acid
FORMUL      01Y    C7 H12 O3

RESIDUE   01Z     25
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   OXT
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    01Z             25
HETNAM     01Z (cyclohexyloxy)acetic acid
FORMUL      01Z    C8 H14 O3

RESIDUE   020     29
CONECT      FAB    1 CAC
CONECT      CAC    4 FAB  FAG  FAA  CAD
CONECT      FAG    1 CAC
CONECT      FAA    1 CAC
CONECT      CAD    3 CAC  CAE  CAH
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAH  NAQ  CAJ
CONECT      NAQ    3 CAI  OAR  OAP
CONECT      OAR    1 NAQ
CONECT      OAP    1 NAQ
CONECT      CAJ    3 CAF  CAI  NAK
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    4 NAK  CAM  HAL HALA
CONECT      CAM    3 CAL  CAS  OAN
CONECT      CAS    3 CAM  CAT  HAS
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  CAT  HAO
CONECT      CAT    3 CAS  CAO  HAT
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
END   
HET    020             29
HETNAM     020 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
FORMUL      020    C12 H9 F3 N2 O3

RESIDUE   021     23
CONECT      C14    3 O32  C15  OXT
CONECT      O32    1 C14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C21  C18  H17
CONECT      C21    4 C17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    021             23
HETNAM     021 N-cyclopentylglycine
FORMUL      021    C7 H13 N1 O2

RESIDUE   022     53
CONECT      C1     3 N2   N5   H1
CONECT      N2     3 C1   C3   C11
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C11    3 N2   C13  C17
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  H17
CONECT      C24    3 C15  C26  N29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  C35
CONECT      N29    3 C24  C28  C45
CONECT      C35    4 C28  C37  H35 H35A
CONECT      C37    4 C35  C38  H37 H37A
CONECT      C38    3 C37  O41  O43
CONECT      O41    1 C38
CONECT      O43    2 C38 HO43
CONECT      C45    3 N29  C47  C51
CONECT      C47    3 C45  C48  C64
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C58
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C45  C50  H51
CONECT      C58    3 C49  O59  N62
CONECT      O59    1 C58
CONECT      N62    3 C58 HN62 HN6A
CONECT      C64    4 C47  H64 H64A H64B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO43    1 O43
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
END   
HET    022             53
HETSYN     022 N6022
HETNAM     022 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-y
HETNAM   2 022 l)phenyl]-1H-pyrrol-2-yl}propanoic acid
FORMUL      022    C24 H22 N4 O3

RESIDUE   023     61
CONECT      C25    4 N18 H251 H252 H253
CONECT      N18    3 C25  C14  H18
CONECT      C14    3 N18  O19  C10
CONECT      O19    1 C14
CONECT      C10    4 C14  C15  N5   H10
CONECT      C15    4 C10  C22  C21  C20
CONECT      C22    4 C15 H221 H222 H223
CONECT      C21    4 C15 H211 H212 H213
CONECT      C20    4 C15 H201 H202 H203
CONECT      N5     3 C10  C2   H5
CONECT      C2     3 N5   O6   C1
CONECT      O6     1 C2
CONECT      C1     4 C2   C3   C4   H1
CONECT      C3     4 C1   C8   N7   H3
CONECT      C8     4 C3  H81C H82C H83C
CONECT      N7     3 C3   O12  C11
CONECT      O12    2 N7   H12
CONECT      C11    3 N7   O16  H11
CONECT      O16    1 C11
CONECT      C4     4 C1   C9  H41C H42C
CONECT      C9     4 C4   C13 H91C H92C
CONECT      C13    4 C9   C17 H131 H132
CONECT      C17    3 C13  C23  C24
CONECT      C23    3 C17  C26  H23
CONECT      C26    3 C23  C28  H26
CONECT      C28    3 C26  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C17  C27  H24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H18    1 N18
CONECT      H10    1 C10
CONECT      H5     1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H12    1 O12
CONECT      H11    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    023             61
HETNAM     023 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHE
HETNAM   2 023 NYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
FORMUL      023    C21 H33 N3 O4

RESIDUE   024     47
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N27    3 C11  C28 HN27
CONECT      C28    4 N27  C30  C34  H28
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C28  C33 H341 H342
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    024             47
HETNAM     024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL
HETNAM   2 024 ]THIOPHENE-2-CARBOXYLIC ACID
FORMUL      024    C19 H20 Br1 N1 O5 S1

RESIDUE   025     19
CONECT      C1     3 S11  C2   C10
CONECT      S11    4 C1   O24  O25  O1
CONECT      O24    1 S11
CONECT      O25    1 S11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   F61  F1   F6
CONECT      F61    1 C6
CONECT      F1     1 C6
CONECT      F6     1 C6
CONECT      C10    3 C1   C5   H10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      O1     2 S11  H1
CONECT      H1     1 O1
END   
HET    025             19
HETNAM     025 3-(trifluoromethyl)benzenesulfonic acid
FORMUL      025    C7 H5 F3 O3 S1

RESIDUE   026     27
CONECT      N26    3 C27  C31  H2
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    4 N29  C33 H321 H322
CONECT      C33    4 C32  C8  H331 H332
CONECT      C8     4 C33  N9  H8C1 H8C2
CONECT      N9     3 C8  H9N1 H9N2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H2     1 N26
END   
HET    026             27
HETNAM     026 3-(piperazin-1-yl)propan-1-amine
FORMUL      026    C7 H17 N3

RESIDUE   027     55
CONECT      N1     2 N2   C3
CONECT      N2     3 N1   C4   C19
CONECT      C3     3 N1   C6   N8
CONECT      C4     3 N2   C5   O18
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C3   C5   C16
CONECT      C7     3 N8   C9   N11
CONECT      N8     3 C3   C7   HN8
CONECT      C9     3 C7   C15  H9
CONECT      N10    3 N11  C15 HN10
CONECT      N11    2 C7   N10
CONECT      N12    3 C14  C21  C22
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 N12  C13  C20
CONECT      C15    3 C9   N10  C26
CONECT      C16    3 C6   C20  H16
CONECT      N17    3 C23  C24  C25
CONECT      O18    1 C4
CONECT      C19    4 N2   C27  C28  H19
CONECT      C20    3 C14  C16  H20
CONECT      C21    4 N12  C24  H21 H21A
CONECT      C22    4 N12  C23  H22 H22A
CONECT      C23    4 N17  C22  H23 H23A
CONECT      C24    4 N17  C21  H24 H24A
CONECT      C25    4 N17  H25 H25A H25B
CONECT      C26    4 C15  H26 H26A H26B
CONECT      C27    4 C19  H27 H27A H27B
CONECT      C28    4 C19  H28 H28A H28B
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN10    1 N10
END   
HET    027             55
HETNAM     027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl
HETNAM   2 027 )amino]-2-(propan-2-yl)phthalazin-1(2H)-one
FORMUL      027    C20 H27 N7 O1

RESIDUE   028     34
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  PAO  PAP  OAD
CONECT      PAO    4 CAN  OAE  OAF  OAB
CONECT      OAE    1 PAO
CONECT      OAF    2 PAO HOAF
CONECT      OAB    2 PAO HOAB
CONECT      PAP    4 CAN  OAG  OAH  OAC
CONECT      OAG    2 PAP HOAG
CONECT      OAH    2 PAP HOAH
CONECT      OAC    1 PAP
CONECT      OAD    2 CAN HOAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
xxCONECT     HOAF    1 OAF
xxCONECT     HOAB    1 OAB
xxCONECT     HOAG    1 OAG
xxCONECT     HOAH    1 OAH
CONECT     HOAD    1 OAD
END   
HET    028             34
HETNAM     028 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
FORMUL      028    C7 H18 O7 P2

RESIDUE   029     31
CONECT      C1     4 C6   C2  H11A  H12
CONECT      C6     4 C1   C7   C5   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N11  N10
CONECT      N11    2 C9   H11
CONECT      N10    3 C9  H101 H102
CONECT      C5     4 C6   C4   H51 H52A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C12  C2   H3
CONECT      C12    3 C3   O13  OXT
CONECT      O13    1 C12
CONECT      C2     4 C1   C3   H21  H22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    029             31
HETNAM     029 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
FORMUL      029    C9 H17 N3 O2

RESIDUE   02A     14
CONECT      N25    3 C28  C26  H2
CONECT      C28    4 N25  C29  C27  H28
CONECT      C29    3 C28  O30  OXT
CONECT      O30    1 C29
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 N25  C27 H261 H262
CONECT      H28    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H2     1 N25
CONECT      OXT    2 C29  HXT
CONECT      HXT    1 OXT
END   
HET    02A             14
HETNAM     02A (2S)-azetidine-2-carboxylic acid
FORMUL      02A    C4 H7 N1 O2

RESIDUE   02B     29
CONECT      S20    4 O21  O22  C11  O1
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C11    3 S20  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O11
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15  C10
CONECT      C17    4 C12 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C10    4 C16 H101 H102 H103
CONECT      O11    2 C14  C19
CONECT      C19    4 O11 H191 H192 H193
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      O1     2 S20  H1
CONECT      H1     1 O1
END   
HET    02B             29
HETNAM     02B 4-methoxy-2,3,6-trimethylbenzenesulfonic acid
FORMUL      02B    C10 H14 O4 S1

RESIDUE   02C     18
CONECT      C1     3 C2   S5   H1
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C7
CONECT      S5     2 C1   C4
CONECT      C6     3 C2   N28  N29
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C7   HN8  H2
CONECT      N28    2 C6  HN28
CONECT      N29    3 C6  H291 H292
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     HN28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H2     1 N8
END   
HET    02C             18
HETNAM     02C 2-(aminomethyl)-1,3-thiazole-4-carboximidamide
FORMUL      02C    C5 H8 N4 S1

RESIDUE   02D     19
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S5   C9
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   N7   N8
CONECT      N7     2 C6   HN7
CONECT      N8     3 C6  HN81 HN82
CONECT      C9     4 C4   N10  H91  H92
CONECT      N10    3 C9  HN10  H1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT      H1     1 N10
END   
HET    02D             19
HETNAM     02D 5-(aminomethyl)thiophene-2-carboximidamide
FORMUL      02D    C6 H9 N3 S1

RESIDUE   02E     46
CONECT      OP1    2 P   HOP1
CONECT      OP4    2 P    H50
CONECT      OP3    2 P    C61
CONECT      C1     4 O2  HC11 HC12 HC13
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   P    N6   HC5
CONECT      O2     2 C1   C2
CONECT      C61    3 OP3 C411 C421
CONECT      OP2    2 P    C51
CONECT      C51    3 OP2  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      N6     3 C5   HN6  H1
CONECT     C411    3 C61 C451 H441
CONECT     C421    3 C61 C431 H451
CONECT     C431    3C421 C441 H461
CONECT     C441    3C431 C451  H47
CONECT     C451    3C411 C441  H48
xxCONECT     HOP1    1 OP1
xxCONECT      H50    1 OP4
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      HN6    1 N6
CONECT     H441    1C411
CONECT     H451    1C421
CONECT     H461    1C431
CONECT      H47    1C441
CONECT      H48    1C451
CONECT      H1     1 N6
END   
HET    02E             46
HETNAM     02E (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-met
HETNAM   2 02E hoxy-but-3-en-1-amine
FORMUL      02E    C17 H22 N1 O5 P1

RESIDUE   02F     25
CONECT      P      4 C5   OP1  OP2  OP3
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      C2     4 O2   C3   H2   H2A
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 P    C4   N6   H5
CONECT      N6     3 C5   HN6  H6
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 N6
END   
HET    02F             25
HETNAM     02F [(1S)-1-amino-4-methoxybutyl]phosphonic acid
FORMUL      02F    C5 H14 N1 O4 P1

RESIDUE   02G     23
CONECT      C2     4 C3   C1   H01 H01A
CONECT      C7     4 C6   S    H02 H02A
CONECT      C6     4 C7   C5   H03 H03A
CONECT      C5     3 C6   C4   H04
CONECT      C4     3 C5   C3   H05
CONECT      C3     4 C2   C4   O2   H06
CONECT      C1     3 C2   O1   OXT
CONECT      O2     2 C3   H2
CONECT      O1     1 C1
CONECT      S      2 C7  HS30
CONECT      H01    1 C2
CONECT     H01A    1 C2
CONECT      H02    1 C7
CONECT     H02A    1 C7
CONECT      H03    1 C6
CONECT     H03A    1 C6
CONECT      H04    1 C5
CONECT      H05    1 C4
CONECT      H06    1 C3
CONECT     HS30    1 S
CONECT      H2     1 O2
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    02G             23
HETNAM     02G (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
FORMUL      02G    C7 H12 O3 S1

RESIDUE   02H     54
CONECT      N1     3 C2   HN1  H1
CONECT      C4     4 C7   C3   H4   H4A
CONECT      C5     4 C15  C2   H5   H5A
CONECT      C7     4 C4   C8   N6   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C5   C20  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C2     4 N1   C5   C3   H2
CONECT      C3     4 C4   C2   O51  H3
CONECT      N6     3 C7   HN6  H6
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  C44
CONECT      C19    3 C20  C18  H19
CONECT      C44    3 C18  C45  C49
CONECT      C45    3 C44  N46  H45
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      O51    2 C3  HO51
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HO51    1 O51
CONECT      H1     1 N1
CONECT      H6     1 N6
END   
HET    02H             54
HETNAM     02H (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phen
HETNAM   2 02H yl]hexan-3-ol
FORMUL      02H    C23 H27 N3 O1

RESIDUE   02I     34
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C8   C4'  O5'  H5'
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H1'    1 C1'
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP1    1 P
END   
HET    02I             34
HETNAM     02I (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H
HETNAM   2 02I -7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphat
HETNAM   3 02I e
FORMUL      02I    C10 H12 N5 O6 P1

RESIDUE   02J     14
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C5   N2
CONECT      N2     2 O1   C3
CONECT      C3     3 C4   N2   C41
CONECT      C41    3 C3   O42  OXT
CONECT      O42    1 C41
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      OXT    2 C41  HXT
CONECT      HXT    1 OXT
END   
HET    02J             14
HETNAM     02J 5-methyl-1,2-oxazole-3-carboxylic acid
FORMUL      02J    C5 H5 N1 O3

RESIDUE   02K     23
CONECT      O      1 C
CONECT      CD     4 CG   CE   HAP HAPA
CONECT      CG     4 CD   CB   HAQ HAQA
CONECT      CE     4 CD   CH   HAR HARA
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CH     4 CE   CA   HAT HATA
CONECT      N      3 CA   H    H2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 CB   CH   N    C
CONECT      HAP    1 CD
CONECT     HAPA    1 CD
CONECT      HAQ    1 CG
CONECT     HAQA    1 CG
CONECT      HAR    1 CE
CONECT     HARA    1 CE
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAT    1 CH
CONECT     HATA    1 CH
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    02K             23
HETNAM     02K 1-aminocyclohexanecarboxylic acid
FORMUL      02K    C7 H13 N1 O2

RESIDUE   02L     32
CONECT      CA     4 C    N    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   C36 HD21
CONECT      C36    4 ND2  C37  H36 H36A
CONECT      C37    4 C36  C40  C38  C39
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    4 C37  H39 H39A H39B
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    02L             32
HETSYN     02L N-beta-neopentyl asparagine
HETNAM     02L N-(2,2-dimethylpropyl)-L-asparagine
FORMUL      02L    C9 H18 N2 O3

RESIDUE   02N     20
CONECT      C20    4 C21  N16  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C27  C25
CONECT      C26    3 C21  C25  H26
CONECT      N16    3 C20 HN16  H2
CONECT      C23    3 C22  C24  H23
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C24  C26  H25
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H25    1 C25
CONECT      H2     1 N16
END   
HET    02N             20
HETNAM     02N 1-(4-methylphenyl)methanamine
FORMUL      02N    C8 H11 N1

RESIDUE   02O     30
CONECT      C      3 CA   O    OXT
CONECT      C41    4 C40  H41 H41A H41B
CONECT      C40    4 C41  C42  C43  C37
CONECT      C42    4 C40  H42 H42A H42B
CONECT      C43    4 C40  H43 H43A H43B
CONECT      C37    3 C40  N36  N38
CONECT      N36    2 C37  C1
CONECT      N38    2 C37  O39
CONECT      O39    2 N38  C1
CONECT      C1     3 N36  O39  CB
CONECT      CB     4 C1   CA   HB1  HB2
CONECT      CA     4 C    CB   N    HA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    02O             30
HETNAM     02O 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
FORMUL      02O    C9 H15 N3 O3

RESIDUE   02P     54
CONECT      N10    3 C8  HN10 HN1A
CONECT      C8     4 N10  C9   C7   H8
CONECT      C9     3 C8   O12  N11
CONECT      O12    1 C9
CONECT      C7     4 C8   C4   H7   H7A
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C26  H3
CONECT      C5     3 C4   C6   H5
CONECT      C26    3 C3   C1   H26
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C26  C6   H1
CONECT      N11    3 C9   C13  C14
CONECT      C13    4 N11  C17  C15  H13
CONECT      C17    3 C13  O28  N18
CONECT      O28    1 C17
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C14  H16 H16A
CONECT      C14    4 N11  C16  H14 H14A
CONECT      CL2    1 C23
CONECT      N18    3 C17  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  C25  C27
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 CL2  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N21  C24  H25
CONECT      C27    4 N21  H27 H27A H27B
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H26    1 C26
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    02P             54
HETNAM     02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)met
HETNAM   2 02P hyl]-L-prolinamide
FORMUL      02P    C21 H26 Cl1 N4 O2 1+

RESIDUE   02Q     24
CONECT      C28    3 C9   O29  OXT
CONECT      C38    4 C33  H38 H38A H38B
CONECT      C33    3 C38  C34  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C36  H37
CONECT      C36    3 C37  C32  H36
CONECT      C32    3 C33  C36  C31
CONECT      C31    4 C32  C9   H31 H31A
CONECT      C9     4 C28  C31  H9   H9A
CONECT      O29    1 C28
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      OXT    2 C28  HXT
CONECT      HXT    1 OXT
END   
HET    02Q             24
HETNAM     02Q 3-(2-methylphenyl)propanoic acid
FORMUL      02Q    C10 H12 O2

RESIDUE   02R     17
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   CL7
CONECT      C8     4 N30  C1   H8   H8A
CONECT      N30    3 C8  HN30  H1
CONECT      C1     3 C6   C8   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      CL7    1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN30    1 N30
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 N30
END   
HET    02R             17
HETNAM     02R 1-(2-chlorophenyl)methanamine
FORMUL      02R    C7 H8 Cl1 N1

RESIDUE   02S     29
CONECT      C8     3 C27  C34  C30
CONECT      C27    3 C8   O28  OXT
CONECT      O28    1 C27
CONECT      C34    3 C8   C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C30    3 C8   C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  O35
CONECT      O35    2 C32  C36
CONECT      C36    4 O35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      OXT    2 C27  HXT
CONECT      HXT    1 OXT
END   
HET    02S             29
HETNAM     02S 4-(benzyloxy)benzoic acid
FORMUL      02S    C14 H12 O3

RESIDUE   02T     17
CONECT      C4     3 C5   S3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      S3     2 C4   C1
CONECT      C1     3 C6   S3   C2
CONECT      C2     4 C1   N29  H2   H2A
CONECT      N29    3 C2  HN29  H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HN29    1 N29
CONECT      H1     1 N29
END   
HET    02T             17
HETNAM     02T 1-(3-methylthiophen-2-yl)methanamine
FORMUL      02T    C6 H9 N1 S1

RESIDUE   02U     51
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CH3    4 C    H1   H2   C1
CONECT      HXT    1 OXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      C1     4 CH3  C2   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  C14  H23
CONECT      C13    4 C12  H24  H25  H26
CONECT      C14    4 C12  C15  H27  H28
CONECT      C15    4 C14  H29  H30  H31
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C15
END   
HET    02U             51
HETNAM     02U 14-methylhexadec-9-enoic acid
FORMUL      02U    C17 H32 O2

RESIDUE   02V     25
CONECT      N      3 C1   CA   H2
CONECT      C1     4 N    H17 H17A H17B
CONECT      CA     4 N    C19  C    H18
CONECT      C19    3 CA   C20  C21
CONECT      C20    3 C19  C22  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 C20  C24  H1
CONECT      C23    3 C21  C24  O2
CONECT      C24    3 C22  C23  O1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O2     2 C23 HO81
CONECT      H17    1 C1
CONECT     H17A    1 C1
CONECT     H17B    1 C1
CONECT      H18    1 CA
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO81    1 O2
CONECT      H2     1 N
CONECT      H1     1 C22
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      O1     2 C24  H3
CONECT      H3     1 O1
END   
HET    02V             25
HETNAM     02V (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
FORMUL      02V    C9 H11 N1 O4

RESIDUE   02W     26
CONECT      C1     4 C2   N4   H1   H1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   HN1  H3
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  N4
CONECT      N3     2 C14  C20
CONECT      N4     3 C1   C19  C20
CONECT      C20    3 N3   N4   C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H3     1 N1
END   
HET    02W             26
HETNAM     02W 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine
FORMUL      02W    C10 H13 N3

RESIDUE   02X     23
CONECT      C3     3 O1   C4   OXT
CONECT      O1     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   C8   C9   H6
CONECT      C7     3 C5   O2   O3
CONECT      O2     1 C7
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      OXT    2 C3   HXT
CONECT      HXT    1 OXT
CONECT      O3     2 C7   H1
CONECT      H1     1 O3
END   
HET    02X             23
HETNAM     02X (2S)-2-(propan-2-yl)butanedioic acid
FORMUL      02X    C7 H12 O4

RESIDUE   02Y     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   HA   C1
CONECT      C2     4 CA   C3   HB1  HB2
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     3 C3   O2   C6
CONECT      O      1 C1
CONECT      O2     1 C4
CONECT      C6     4 C4   N2   H42  H10
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 C2
CONECT      HB2    1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      N2     2 C6   N3
CONECT      N3     1 N2
CONECT      H42    1 C6
CONECT      H2     1 N
CONECT      H10    1 C6
CONECT      C1     3 CA   O    OXT
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    02Y             22
HETNAM     02Y 6-diazonio-5-oxo-L-norleucine
FORMUL      02Y    C6 H10 N3 O3 1+

RESIDUE   02Z     26
CONECT      C1     3 C12  O21  N22
CONECT      N1     2 C13  C14
CONECT      S1     2 C12  C14
CONECT      N2     3 C13  HN2 HN2A
CONECT      N3     3 C14  C15  HN3
CONECT      C12    3 C1   S1   C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    1 C1
CONECT      N22    3 C1  HN22 HN2B
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT     HN2B    1 N22
END   
HET    02Z             26
HETNAM     02Z 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
FORMUL      02Z    C10 H10 N4 O1 S1

RESIDUE   030     25
CONECT      C21    3 O22  O23  OXT
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  O27  C30  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  O41  H29
CONECT      C30    4 C26  C29  C31  H30
CONECT      C31    4 C24  C30  H31 H31A
CONECT      O41    2 C29 HO41
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO41    1 O41
CONECT      OXT    2 C21  HXT
CONECT      HXT    1 OXT
END   
HET    030             25
HETNAM     030 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura
HETNAM   2 030 n-5-yl hydrogen carbonate
FORMUL      030    C8 H12 O5

RESIDUE   031     81
CONECT      O39    2 C40  C2
CONECT      C40    4 O39  H40 H40A H40B
CONECT      C2     3 O39  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  N15  H13
CONECT      C14    4 C13  C47  H14 H14A
CONECT      N15    3 C13  C45 HN15
CONECT      C45    3 N15  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C14  C45  H47 H47A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C25
CONECT      C24    4 C25  C31  H24 H24A
CONECT      C25    4 O23  C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    031             81
HETNAM     031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,
HETNAM   2 031 2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[
HETNAM   3 031 (2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
FORMUL      031    C30 H39 N3 O8 S1

RESIDUE   032     51
CONECT      C10    3 C09  C11 CL13
CONECT      C15    3 N14  C16  H15
CONECT      C17    3 C16  C18  O19
CONECT      C20    3 C21  C18  F26
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C18  C23  F25
CONECT      C01    3 C02  C04  C07
CONECT      C02    3 C01  N03  H02
CONECT      N03    2 C02  C06
CONECT      C04    3 C01  C05  H04
CONECT      N14    3 C15  C06  H18
CONECT      C16    3 C15  C17  C05
CONECT      C05    3 C04  C16  C06
CONECT      C06    3 N03  N14  C05
CONECT      C07    3 C01  C08  C12
CONECT      C18    3 C17  C20  C24
CONECT      C23    3 C22  C24  H23
CONECT      F25    1 C24
CONECT      F26    1 C20
CONECT      N27    3 C21  S28 HN27
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C10  C08  H09
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT     CL13    1 C10
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      O19    1 C17
CONECT      H18    1 N14
END   
HET    032             51
HETSYN     032 Vemurafenib; PLX4032
HETNAM     032 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl
HETNAM   2 032 ]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
FORMUL      032    C23 H18 Cl F2 N3 O3 S

RESIDUE   033     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   C9   C41  H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C4   C12
CONECT      C14    3 C12  N15  O17
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C18  C22
CONECT      O17    1 C14
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C27    3 C20  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  S37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      S37    4 C30  N38  O39  O40
CONECT      N38    3 S37  C41  H38
CONECT      O39    1 S37
CONECT      O40    1 S37
CONECT      C41    4 C7   N38  C42  H41
CONECT      C42    3 C41  O45  O50
CONECT      O45    1 C42
CONECT      O50    2 C42  H50
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H38    1 N38
CONECT      H41    1 C41
CONECT      H50    1 O50
END   
HET    033             59
HETSYN     033 WAY033
HETNAM     033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL
HETNAM   2 033 -4-YL}SULFONYL)-L-VALINE
FORMUL      033    C26 H24 N2 O6 S1

RESIDUE   034     58
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      CL3    1 C30
CONECT      C4     3 C2   O5   C8
CONECT      O5     2 C4   N6
CONECT      N6     2 O5   C7
CONECT      CL6    1 C35
CONECT      C7     3 N6   C8   C29
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C25
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C24
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C20  C23  C25
CONECT      C25    3 C17  C24  H25
CONECT      C26    3 C22  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      C29    3 C7   C30  C35
CONECT      C30    3 CL3  C29  C32
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 CL6  C29  C34
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN21    1 N21
END   
HET    034             58
HETNAM     034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo
HETNAM   2 034 l-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
FORMUL      034    C28 H22 Cl2 N2 O4

RESIDUE   035     35
CONECT      C1     3 C2   O8   O9
CONECT      C2     4 C1   C3   O10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O11  H7   H7A
CONECT      O8     2 C1   HO8
CONECT      O9     1 C1
CONECT      O10    2 C2   P12
CONECT      O11    2 C7   P16
CONECT      P12    4 O10  O13  O14  O15
CONECT      O13    1 P12
CONECT      O14    2 P12 HO14
CONECT      O15    2 P12 HO15
CONECT      P16    4 O11  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
xxCONECT     HO14    1 O14
xxCONECT     HO15    1 O15
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    035             35
HETNAM     035 (2S)-2,7-bis(phosphonooxy)heptanoic acid
FORMUL      035    C7 H16 O10 P2

RESIDUE   036     35
CONECT      C1     3 C2   O8   O9
CONECT      C2     4 C1   C3   O10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O11  H7   H7A
CONECT      O8     1 C1
CONECT      O9     2 C1   HO9
CONECT      O10    2 C2   P12
CONECT      O11    2 C7   P16
CONECT      P12    4 O10  O13  O14  O15
CONECT      O13    2 P12 HO13
CONECT      O14    1 P12
CONECT      O15    2 P12 HO15
CONECT      P16    4 O11  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO9    1 O9
xxCONECT     HO13    1 O13
xxCONECT     HO15    1 O15
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    036             35
HETNAM     036 (2R)-2,7-bis(phosphonooxy)heptanoic acid
FORMUL      036    C7 H16 O10 P2

RESIDUE   037     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   H
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CBE  HB2
CONECT      CG     4 CB   CD   CD2  HG2
CONECT      CBE    4 CB   CBF  HBE HBEA
CONECT      CBF    4 CBE  CD2  HBF HBFA
CONECT      CD     4 N    CG   HD2  HD3
CONECT      CD2    4 CG   CBF  H1  HD2A
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HG2    1 CG
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 CD2
CONECT     HD2A    1 CD2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H      1 N
END   
HET    037             24
HETNAM     037 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic
HETNAM   2 037  acid
FORMUL      037    C8 H13 N1 O2

RESIDUE   038     98
CONECT      O1     1 C7
CONECT      O2     1 C4
CONECT      N3     3 C6   C7   HN3
CONECT      C4     3 O2   C5   N2
CONECT      N7     2 N6   C8
CONECT      C5     4 C4   C6   N8   H5
CONECT      N6     2 N7   N5
CONECT      C6     4 N3   C5   H6   H6A
CONECT      N5     2 N6   N4
CONECT      C7     3 O1   N3   C8
CONECT      N4     3 N5   C8   HN4
CONECT      C8     3 N7   C7   N4
CONECT      N8     3 C5   HN8 HN8A
CONECT      N2     3 C4   C3   HN2
CONECT      C3     4 N2   C2   C9   H3
CONECT      C2     3 C3   O3   N1
CONECT      O3     1 C2
CONECT      C9     4 C3   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      N1     3 C2   C1   HN1
CONECT      C1     4 N1   C19  C12  H1
CONECT      C19    3 C1   O4   N9
CONECT      O4     1 C19
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C18    4 C13  H18 H18A H18B
CONECT      O5     2 C20  HO5
CONECT      O6     1 C29
CONECT      N9     3 C19  C21  HN9
CONECT      C20    4 O5   C21  C22  C29
CONECT      C21    4 N9   C20  H21 H21A
CONECT      C22    4 C20  C52  H22 H22A
CONECT      C23    3 C24  C28  C52
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 O6   C20  N10
CONECT      C52    4 C22  C23  H52 H52A
CONECT      C36    3 O8   O7   C34
CONECT      O8     1 C36
CONECT      O7     2 C36  HO7
CONECT      C34    3 C36  C33  C35
CONECT      C33    3 C34  C30  H33
CONECT      C30    3 C33  C31  N10
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C35  H32
CONECT      C35    3 C34  C32  H35
CONECT      N10    3 C29  C30 HN10
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN4    1 N4
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HO5    1 O5
CONECT      HN9    1 N9
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      HO7    1 O7
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     HN10    1 N10
END   
HET    038             98
HETNAM     038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2
HETNAM   2 038 ,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-meth
HETNAM   3 038 yl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-h
HETNAM   4 038 ydroxy-4-phenyl-butanoyl]amino]benzoic acid
FORMUL      038    C34 H46 N10 O8

RESIDUE   039     46
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      OAT    2 CAU  CAP
CONECT      CAP    3 OAT  CAQ  CAH
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAJ  HAR
CONECT      CAJ    3 CAR  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAP  CAI  NAG
CONECT      NAG    3 CAH  CAF  CAO
CONECT      CAF    3 NAG  OAB  CAE
CONECT      OAB    1 CAF
CONECT      CAE    3 CAF  CAD  CAM
CONECT      CAD    3 CAE  CL   CAC
CONECT      CL     1 CAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  NAN
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAG  NAN  CAS
CONECT      CAS    4 CAO  S6  HAS1 HAS2
CONECT      S6     2 CAS  C6
CONECT      C6     3 S6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 C2
END   
HET    039             46
HETSYN     039 PIK-39
HETNAM     039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN
HETNAM   2 039 YL)QUINAZOLIN-4(3H)-ONE
FORMUL      039    C21 H15 Cl1 N6 O2 S1

RESIDUE   03A     29
CONECT      NAA    3 CAM  CAN HNAA
CONECT      NAE    3 CAH HNAE  H2
CONECT      CAH    4 NAE  CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAM  OBR
CONECT      CAJ    4 CAH  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAM    3 NAA  CAI  OBS
CONECT      CAN    4 NAA  CAO  CAP  HAN
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAN  CAO  HAP HAPA
CONECT      OBS    1 CAM
CONECT     HNAA    1 NAA
CONECT     HNAE    1 NAE
CONECT      H2     1 NAE
CONECT      HAH    1 CAH
CONECT      OBR    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    03A             29
HETNAM     03A (3S)-3-amino-N-cyclopropyl-2-oxohexanamide
FORMUL      03A    C9 H16 N2 O2

RESIDUE   03B    113
CONECT      N1     3 C2   C3   C26
CONECT      N2     3 C27  C28  C39
CONECT      N3     3 C29  C30  C40
CONECT      N4     3 C4   C36  C46
CONECT      N5     3 O2   O6   C43
CONECT      S1     4 N7   O3   O4   C42
CONECT      N6     3 C41  C47  H46
CONECT      N7     3 S1   C34  H62
CONECT      S2     2 C31  C35
CONECT      C1     4 C36  HAA HAAA HAAB
CONECT      C2     4 N1   HAB HABA HABB
CONECT      C3     4 N1   HAC HACA HACB
CONECT      C4     4 N4   HAD HADA HADB
CONECT      O1     1 C32
CONECT      O2     1 N5
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C32 HOAI
CONECT      O6     1 N5
CONECT      CL1    1 C33
CONECT      C5     3 C6   C7   HAL
CONECT      C6     3 C5   C13  HAM
CONECT      C7     3 C5   C14  HAN
CONECT      C8     3 C15  C18  HAO
CONECT      C9     3 C16  C33  HAP
CONECT      C10    3 C17  C33  HAQ
CONECT      C11    3 C19  C34  HAR
CONECT      C12    3 C20  C34  HAS
CONECT      C13    3 C6   C35  HAT
CONECT      C14    3 C7   C35  HAU
CONECT      C15    3 C8   C38  HAV
CONECT      C16    3 C9   C37  HAW
CONECT      C17    3 C10  C37  HAX
CONECT      C18    3 C8   C40  HAY
CONECT      C19    3 C11  C39  HAZ
CONECT      C20    3 C12  C39  HBA
CONECT      C21    3 C22  C41  HBB
CONECT      C22    3 C21  C42  HBC
CONECT      C23    3 C38  C40  HBD
CONECT      C24    3 C42  C43  HBE
CONECT      C25    4 C26  C47  HBF HBFA
CONECT      C26    4 N1   C25  HBG HBGA
CONECT      C27    4 N2   C29  HBH HBHA
CONECT      C28    4 N2   C30  HBI HBIA
CONECT      C29    4 N3   C27  HBJ HBJA
CONECT      C30    4 N3   C28  HBK HBKA
CONECT      C31    4 S2   C47  HBL HBLA
CONECT      C32    3 O1   O5   C44
CONECT      C33    3 CL1  C9   C10
CONECT      C34    3 N7   C11  C12
CONECT      C35    3 S2   C13  C14
CONECT      C36    3 N4   C1   C44
CONECT      C37    3 C16  C17  C46
CONECT      C38    3 C15  C23  C45
CONECT      C39    3 N2   C19  C20
CONECT      C40    3 N3   C18  C23
CONECT      C41    3 N6   C21  C43
CONECT      C42    3 S1   C22  C24
CONECT      C43    3 N5   C24  C41
CONECT      C44    3 C32  C36  C45
CONECT      C45    3 C38  C44  C46
CONECT      C46    3 N4   C37  C45
CONECT      C47    4 N6   C25  C31  HCE
CONECT      HAA    1 C1
CONECT     HAAA    1 C1
CONECT     HAAB    1 C1
CONECT      HAB    1 C2
CONECT     HABA    1 C2
CONECT     HABB    1 C2
CONECT      HAC    1 C3
CONECT     HACA    1 C3
CONECT     HACB    1 C3
CONECT      HAD    1 C4
CONECT     HADA    1 C4
CONECT     HADB    1 C4
CONECT     HOAI    1 O5
CONECT      HAL    1 C5
CONECT      HAM    1 C6
CONECT      HAN    1 C7
CONECT      HAQ    1 C10
CONECT      HAR    1 C11
CONECT      HAS    1 C12
CONECT      HAT    1 C13
CONECT      HAU    1 C14
CONECT      HAV    1 C15
CONECT      HAW    1 C16
CONECT      HAY    1 C18
CONECT      HAZ    1 C19
CONECT      HBA    1 C20
CONECT      HBB    1 C21
CONECT      HBC    1 C22
CONECT      HBE    1 C24
CONECT      HBF    1 C25
CONECT     HBFA    1 C25
CONECT      HBG    1 C26
CONECT     HBGA    1 C26
CONECT      HBH    1 C27
CONECT     HBHA    1 C27
CONECT      HBI    1 C28
CONECT     HBIA    1 C28
CONECT      HBJ    1 C29
CONECT     HBJA    1 C29
CONECT      HBK    1 C30
CONECT     HBKA    1 C30
CONECT      HBL    1 C31
CONECT     HBLA    1 C31
CONECT      HCE    1 C47
CONECT      H62    1 N7
CONECT      H46    1 N6
CONECT      HAO    1 C8
CONECT      HAP    1 C9
CONECT      HAX    1 C17
CONECT      HBD    1 C23
END   
HET    03B            113
HETNAM     03B 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylam
HETNAM   2 03B ino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)
HETNAM   3 03B sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimeth
HETNAM   4 03B yl-1H-pyrrole-3-carboxylic acid
FORMUL      03B    C47 H50 Cl1 N7 O6 S2

RESIDUE   03C     57
CONECT      N1     3 C2   C3   N4
CONECT      C2     3 N1   C5   C6
CONECT      C3     3 N1   C7   N8
CONECT      N4     2 N1   C9
CONECT      C5     3 C2   C10  C11
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C3   C9   C13
CONECT      N8     3 C3   HN8 HN8A
CONECT      C9     3 N4   C7   H9
CONECT      C10    3 C5   C14  H10
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C12    3 C6   C14  H12
CONECT      C13    3 C7   C15  O16
CONECT      C14    3 C10  C12  H14
CONECT      C15    3 C13  C17  C18
CONECT      O16    1 C13
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C15  C20  H18
CONECT      C19    3 C17  C21  C22
CONECT      C20    3 C18  C22  H20
CONECT      C21    4 C19  C23  C24  H21
CONECT      C22    3 C19  C20  H22
CONECT      C23    4 C21  C25  H23 H23A
CONECT      C24    4 C21  C26  H24 H24A
CONECT      C25    4 C23  N27  H25 H25A
CONECT      C26    4 C24  N27  H26 H26A
CONECT      N27    3 C25  C26  S28
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28  H31 H31A H31B
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    03C             57
HETNAM     03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(meth
HETNAM   2 03C ylsulfonyl)piperidin-4-yl]phenyl}methanone
FORMUL      03C    C23 H26 N4 O3 S1

RESIDUE   03D     85
CONECT      C1     4 C2   O10  C14  H1
CONECT      C2     4 C1   C3   O11  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      O10    2 C1  HO10
CONECT      O11    2 C2  HO11
CONECT      C12    3 C13  O19  N29
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C1   C13  H14 H14A
CONECT      C15    4 C16  C17  C18  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C15  C16  H17 H17A
CONECT      C18    4 C13  C15  H18 H18A
CONECT      O19    1 C12
CONECT      C20    4 C21  O30  C31  H20
CONECT      C21    4 C20  C22  N29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C28  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C23  C27  H28 H28A
CONECT      N29    3 C12  C21 HN29
CONECT      O30    2 C20 HO30
CONECT      C31    4 C20  C32  O36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      O36    2 C31 HO36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     HO36    1 O36
END   
HET    03D             85
HETNAM     03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-m
HETNAM   2 03D ethylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6
HETNAM   3 03D -phenylhexanamide
FORMUL      03D    C30 H49 N1 O5

RESIDUE   03E     26
CONECT      O      1 C
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  CAR  HAP  H12
CONECT      CAQ    4 CAO  CAS  HAQ HAQA
CONECT      CAR    4 CAP  CAT  HAR  H13
CONECT      CAS    4 CAQ  CA   HAS HASA
CONECT      CAT    4 CAR  CA   HAT HATA
CONECT      N      3 CA   HN   H2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 CAS  CAT  N    C
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HN     1 N
CONECT      OXT    2 C    HXT
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    03E             26
HETNAM     03E 1-aminocycloheptanecarboxylic acid
FORMUL      03E    C8 H15 N1 O2

RESIDUE   03F    130
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ H1AR  HAR HARA
CONECT     HO4A    1 O4A
CONECT      H2     1 C2
CONECT     HO3A    1 O3A
CONECT     HO2A    1 O2A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H1A    1 C1
CONECT     H11A    1 C11
CONECT     H1AA    1 C1A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H1AR    1 CAR
CONECT      H2A    1 C2A
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H3A    1 C3A
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H4A    1 C4A
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H15A    1 C15
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H6A    1 C6
CONECT     H16A    1 C16
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT      H7A    1 C7
CONECT     H17A    1 C17
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H8A    1 C8
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HN2    1 N2
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HO3    1 O3
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    03F            130
HETSYN     03F N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
HETNAM     03F (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydro
HETNAM   2 03F xyoctadec-4-en-2-yl]octadec-9-enamide
FORMUL      03F    C42 H79 N1 O8

RESIDUE   03G     47
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      N1     3 C4   C7   H5
CONECT      C7     3 N1   C8   O2
CONECT      CL1    1 C1
CONECT      C8     3 C7   N2   O1
CONECT      N2     3 C8   C9   H6
CONECT      C9     4 N2   C10  C13  H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    4 C10  N3   C14  C15
CONECT      N3     3 C11  C12  H10
CONECT      C12    4 N3   C13  C16  C17
CONECT      C13    4 C9   C12  H11  H12
CONECT      C14    4 C11  H13  H14  H15
CONECT      C15    4 C11  H16  H17  H18
CONECT      C16    4 C12  H19  H20  H21
CONECT      C17    4 C12  H22  H23  H24
CONECT      O1     1 C8
CONECT      O2     1 C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
END   
HET    03G             47
HETSYN     03G NBD-556
HETNAM     03G N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-y
HETNAM   2 03G l)ethanediamide
FORMUL      03G    C17 H24 Cl1 N3 O2

RESIDUE   03H     20
CONECT      CL     1 C2
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 CL   C1   C3   H2
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    03H             20
HETSYN     03H (S)-alpha-chloroisocaproate
HETNAM     03H (2S)-2-chloro-4-methylpentanoic acid
FORMUL      03H    C6 H11 Cl1 O2

RESIDUE   03I     68
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C25
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C11  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  S18  C22
CONECT      C17    3 C16  N23  O24
CONECT      S18    4 C16  C19  O20  O21
CONECT      C19    4 S18  H19 H19A H19B
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT      C22    4 C16  H22 H22A H22B
CONECT      N23    3 C17  O28 HN23
CONECT      O24    1 C17
CONECT      C25    4 O7   C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N29  H27 H27A
CONECT      O28    2 N23 HO28
CONECT      N29    3 C27  C30  C34
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H33 H33A
CONECT      C34    4 N29  C33  H34 H34A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    03I             68
HETNAM     03I (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(mo
HETNAM   2 03I rpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
FORMUL      03I    C25 H34 N2 O6 S1

RESIDUE   03J     38
CONECT      O2     1 C11
CONECT      S7     2 C18  C29
CONECT      C11    3 O2   C12  OXT
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C27  H13 H13A
CONECT      C14    3 C17  C27  H14
CONECT      C15    3 C16  C28  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C14  C16  H17
CONECT      C18    3 S7   C16  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C13  C14  C28
CONECT      C28    3 C15  C27  H28
CONECT      C29    3 S7   C20  H29
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
END   
HET    03J             38
HETNAM     03J 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
FORMUL      03J    C19 H16 O2 S1

RESIDUE   03K     34
CONECT      N1L    3 CAO  CAR HN1L
CONECT      N2A    3 CAN HN2A HN2B
CONECT      N3K    3 N4M  CAS HN3K
CONECT      N4M    2 N3K  CAR
CONECT      OAB    1 CAN
CONECT      OAC    1 CAO
CONECT      CAD    3 CAF  CAP  HAD
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAR  CAS  HAH
CONECT      CAI    4 CAJ  CAT  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      CAN    3 N2A  OAB  CAP
CONECT      CAO    3 N1L  OAC  CAQ
CONECT      CAP    3 CAD  CAE  CAN
CONECT      CAQ    3 CAF  CAG  CAO
CONECT      CAR    3 N1L  N4M  CAH
CONECT      CAS    3 N3K  CAH  CAT
CONECT      CAT    4 CAI  CAJ  CAS  HAT
CONECT     HN1L    1 N1L
CONECT     HN2A    1 N2A
CONECT     HN2B    1 N2A
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAT    1 CAT
CONECT     HN3K    1 N3K
END   
HET    03K             34
HETNAM     03K N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxam
HETNAM   2 03K ide
FORMUL      03K    C14 H14 N4 O2

RESIDUE   03L     43
CONECT      OAA    1 CAT
CONECT      OAB    1 CAU
CONECT      OAC    2 CAT HOAC
CONECT     CLAD    1 CAV
CONECT     CLAE    1 CAW
CONECT      CAF    3 CAG  CAK  HAF
CONECT     CLAF    1 CAP
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 CAH  CAY  HAJ
CONECT      CAK    3 CAF  CAZ  HAK
CONECT      CAL    3 CAG  CBA  HAL
CONECT      CAM    3 CAO  CAV  HAM
CONECT      CAN    3 CAP  CAV  HAN
CONECT      CAO    3 CAM  CAX  HAO
CONECT      CAP    3CLAF  CAN  CAX
CONECT      CAQ    4 NAR  CBB  HAQ HAQA
CONECT      NAR    3 CAQ  CAU HNAR
CONECT      SAS    2 CAX  CAY
CONECT      CAT    3 OAA  OAC  CAZ
CONECT      CAU    3 OAB  NAR  CBA
CONECT      CAV    3CLAD  CAM  CAN
CONECT      CAW    3CLAE  CAI  CBB
CONECT      CAX    3 CAO  CAP  SAS
CONECT      CAY    3 CAJ  SAS  CBB
CONECT      CAZ    3 CAK  CAT  CBA
CONECT      CBA    3 CAL  CAU  CAZ
CONECT      CBB    3 CAQ  CAW  CAY
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
END   
HET    03L             43
HETNAM     03L 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}car
HETNAM   2 03L bamoyl)benzoic acid
FORMUL      03L    C21 H14 Cl3 N1 O3 S1

RESIDUE   03M     42
CONECT      C4     3 C8   C1   H4
CONECT      C6     3 C7   N5   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C10    3 C7   C11  H10
CONECT      N12    3 C13  C11  H14
CONECT      C13    3 N12  N14  O16
CONECT      C15    3 C11  N14  O17
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F26
CONECT      C24    3 C19  C23  H24
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   CL
CONECT      C3     3 C2   C9   C27
CONECT      N5     3 C6   C9   HN5
CONECT      C9     3 C8   C3   N5
CONECT      C11    3 C10  N12  C15
CONECT      N14    3 C13  C15  C18
CONECT      O16    1 C13
CONECT      O17    1 C15
CONECT      C18    4 N14  C19  H18 H18A
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  F25
CONECT      F25    1 C23
CONECT      F26    1 C22
CONECT      C27    4 C3   H27 H27A H27B
CONECT      CL     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      HN5    1 N5
CONECT      H14    1 N12
END   
HET    03M             42
HETNAM     03M (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3
HETNAM   2 03M -(3,4-difluorobenzyl)imidazolidine-2,4-dione
FORMUL      03M    C20 H14 Cl1 F2 N3 O2

RESIDUE   03N     27
CONECT      N24    3 C25 HN24  H2
CONECT      C25    4 N24  C26 H125 H225
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H127 H227
CONECT      C28    4 C27  N29 H128 H228
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H130 H230
CONECT      C31    4 C26  C30 H131 H231
CONECT      C32    3 N29  N33  N34
CONECT      N33    3 C32 H133 H233
CONECT      N34    2 C32 H134
CONECT     HN24    1 N24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT      H26    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H133    1 N33
CONECT     H233    1 N33
CONECT     H134    1 N34
CONECT      H2     1 N24
END   
HET    03N             27
HETNAM     03N 4-(aminomethyl)piperidine-1-carboximidamide
FORMUL      03N    C7 H16 N4

RESIDUE   03O     42
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C15  HN1
CONECT      C11    4 N5  H111 H112 H113
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    OXT
CONECT      O      1 C
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    03O             42
HETSYN     03O 5-methyl tetrahydropteroic acid
HETNAM     03O 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydrop
HETNAM   2 03O teridin-6-yl]methyl}amino)benzoic acid
FORMUL      03O    C15 H18 N6 O3

RESIDUE   03P     63
CONECT      N1     2 C1   C
CONECT      N3     3 C7   C8   HN3
CONECT      C4     3 C5   N2   H4
CONECT      C5     3 C4   C2   H5
CONECT      C6     4 C7   N2   H6   H6A
CONECT      C7     4 N3   C6   H7   H7A
CONECT      C8     3 N3   O    C9
CONECT      C10    3 C15  C11  N4
CONECT      C13    3 O1   C12  C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C21  C22  C19
CONECT      C21    3 C20  C16  H21
CONECT      C22    4 C20  F2   F    F1
CONECT      C24    4 C23  H24 H24A H24B
CONECT      F2     1 C22
CONECT      F      1 C22
CONECT      F1     1 C22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C16    3 C17  C21  O1
CONECT      O1     2 C13  C16
CONECT      C12    3 C13  CL   C11
CONECT      CL     1 C12
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C13  C15  H14
CONECT      N4     3 C10  C1   HN4
CONECT      C1     3 N1   N4   C3
CONECT      C      3 N1   N    H
CONECT      C3     3 C1   C2   N2
CONECT      C2     3 C5   C3   N
CONECT      N      2 C    C2
CONECT      N2     3 C4   C6   C3
CONECT      O      1 C8
CONECT      C9     4 C8   C23  H9   H9A
CONECT      C23    4 C24  C9   O2   C25
CONECT      O2     2 C23  HO2
CONECT      C25    4 C23  H25 H25A H25B
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HN4    1 N4
CONECT      H      1 C
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO2    1 O2
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    03P             63
HETSYN     03P TAK-285
HETNAM     03P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl
HETNAM   2 03P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydrox
HETNAM   3 03P y-3-methylbutanamide
FORMUL      03P    C26 H25 Cl1 F3 N5 O3

RESIDUE   03Q     53
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   C34
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  C34
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C34
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C33
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  O20  C31
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C25  F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      C31    3 C19 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C16  C31  H33
CONECT      C34    3 N7   C10  C14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H33    1 C33
END   
HET    03Q             53
HETNAM     03Q 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridi
HETNAM   2 03Q n-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}et
HETNAM   3 03Q hanol
FORMUL      03Q    C22 H19 Cl1 F3 N5 O3

RESIDUE   03R     65
CONECT      C1     3 N2   C3   O4
CONECT      N2     2 C1   C5
CONECT      C3     3 C1   C6   F7
CONECT      O4     2 C1   C8
CONECT      C5     3 N2   C9   O10
CONECT      C6     3 C3   C9   N11
CONECT      F7     1 C3
CONECT      C8     3 O4   C12  C13
CONECT      C9     3 C5   C6   F14
CONECT      O10    2 C5   C15
CONECT      N11    3 C6   C16  H11
CONECT      C12    3 C8   C17  C18
CONECT      C13    3 C8   C19  H13
CONECT      F14    1 C9
CONECT      C15    3 O10  C20  C21
CONECT      C16    4 N11  C22  C23  H16
CONECT      C17    3 C12  C24  H17
CONECT      C18    3 C12  O25  O26
CONECT      C19    3 C13  C24  H19
CONECT      C20    3 C15  C27  H20
CONECT      C21    3 C15  C28  H21
CONECT      C22    4 C16  C29 H221 H222
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    3 C17  C19  H24
CONECT      O25    1 C18
CONECT      O26    2 C18  H26
CONECT      C27    3 C20  C30  C31
CONECT      C28    3 C21  C30  H28
CONECT      C29    4 C22  C32 H291 H292
CONECT      C30    3 C27  C28  H30
CONECT      C31    3 C27  N33  N34
CONECT      C32    3 C29  C35  C36
CONECT      N33    2 C31  H33
CONECT      N34    3 C31 H341 H342
CONECT      C35    3 C32  C37  H35
CONECT      C36    3 C32  C38  H36
CONECT      C37    3 C35  C39  H37
CONECT      C38    3 C36  C39  H38
CONECT      C39    3 C37  C38  H39
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    03R             65
HETNAM     03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(
HETNAM   2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC 
HETNAM   3 03R ACID
FORMUL      03R    C29 H26 F2 N4 O4

RESIDUE   03S      9
CONECT      S10    4 O11  O12  C13  OXT
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 S10 H113 H213 H313
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H313    1 C13
CONECT      OXT    2 S10  HXT
CONECT      HXT    1 OXT
END   
HET    03S              9
HETNAM     03S methanesulfonic acid
FORMUL      03S    C1 H4 O3 S1

RESIDUE   03T     20
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   C2   O2
CONECT      O1     1 S
CONECT      S1     2 C2   C8
CONECT      C2     3 S    S1   C3
CONECT      O2     1 S
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    03T             20
HETNAM     03T 1-benzothiophene-2-sulfonamide
FORMUL      03T    C8 H7 N1 O2 S2

RESIDUE   03U     44
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   C7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   F13
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C2   C8   C9
CONECT      C8     3 C7   C10  C14
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C10  C11  N18
CONECT      F13    1 C5
CONECT      C14    3 C8   O15  O16
CONECT      O15    2 C14  C17
CONECT      O16    1 C14
CONECT      C17    4 O15  H17 H17A H17B
CONECT      N18    3 C12  C19 HN18
CONECT      C19    3 N18  C20  O21
CONECT      C20    3 C19  C22  C23
CONECT      O21    1 C19
CONECT      C22    3 C20  O25  C26
CONECT      C23    2 C20  N24
CONECT      N24    1 C23
CONECT      O25    2 C22 H171
CONECT      C26    4 C22  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     H171    1 O25
END   
HET    03U             44
HETNAM     03U methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'
HETNAM   2 03U -fluorobiphenyl-2-carboxylate
FORMUL      03U    C20 H17 F1 N2 O4

RESIDUE   03V     19
CONECT      C1     3 C2   C7   H1
CONECT      O1     2 C2   HO1
CONECT      C2     3 C1   O1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C7   C8
CONECT      C7     3 C1   C5   H7
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C4   C10  H11
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    03V             19
HETSYN     03V 2-Naphtol
HETNAM     03V naphthalen-2-ol
FORMUL      03V    C10 H8 O1

RESIDUE   03W     15
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H3   H3A
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H1     1 C1
END   
HET    03W             15
HETNAM     03W (2R)-propane-1,1,2,3-tetrol
FORMUL      03W    C3 H8 O4

RESIDUE   03X     64
CONECT      N1     2 C6   C7
CONECT      N3     3 C20  C23  N4
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   C3
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C13  C17  O1
CONECT      C13    3 C10  C14  F1
CONECT      C15    3 C14  C16  N2
CONECT      C17    3 C10  C16  H17
CONECT      C20    3 N3   C22  C19
CONECT      C21    3 C19  O5   N4
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C24    3 N4   C25  C29
CONECT      C26    3 C25  C27  H26
CONECT      C28    3 C27  C29  H28
CONECT      C11    4 O3   H11 H11A H11B
CONECT      O3     2 C11  C2
CONECT      C2     3 O3   C3   C1
CONECT      C3     3 C6   C2   H3
CONECT      C1     3 C4   C2   O2
CONECT      O2     2 C1   C12
CONECT      C12    4 O2   H12 H12A H12B
CONECT      C9     3 C5   C8   O1
CONECT      O1     2 C10  C9
CONECT      C14    3 C13  C15  H14
CONECT      F1     1 C13
CONECT      C16    3 C15  C17  H16
CONECT      N2     3 C15  C18  HN2
CONECT      C18    3 N2   O4   C19
CONECT      O4     1 C18
CONECT      C19    3 C20  C21  C18
CONECT      O5     1 C21
CONECT      C23    4 N3   H23 H23A H23B
CONECT      N4     3 N3   C21  C24
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C24  C28  H29
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    03X             64
HETNAM     03X N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-
HETNAM   2 03X 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-c
HETNAM   3 03X arboxamide
FORMUL      03X    C29 H25 F1 N4 O5

RESIDUE   03Y     17
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      CA     4 CB   C    CM   N
CONECT      CM     4 CA   H21 H21A H21B
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      SG     2 CB   HG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H21    1 CM
CONECT     H21A    1 CM
CONECT     H21B    1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG     1 SG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    03Y             17
HETNAM     03Y 2-methyl-L-cysteine
FORMUL      03Y    C4 H9 N1 O2 S1

RESIDUE   03Z     39
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 S2   HN4 HN4A
CONECT      C5     3 C1   C4   H5
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    03Z             39
HETNAM     03Z 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul
HETNAM   2 03Z fonamide
FORMUL      03Z    C16 H14 N4 O3 S2

RESIDUE   040     25
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C15
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    3 C06  C08  O11
CONECT      C08    3 C07  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08 HO10
CONECT      O11    1 C07
CONECT      C12    3 C03  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C02  C14  H15
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    040             25
HETNAM     040 4-(2-methylphenyl)-2,4-dioxobutanoic acid
FORMUL      040    C11 H10 O4

RESIDUE   041     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C24
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O21
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   N11  C12
CONECT      N11    2 C4   C10
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C12  C16  H17
CONECT      O21    2 C6   H21
CONECT      F22    1 C16
CONECT      O23    2 C15  H23
CONECT      C24    3 C2   C25  H24
CONECT      C25    3 C24 H251 H252
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H23    1 O23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    041             30
HETNAM     041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O
HETNAM   2 041 L
FORMUL      041    C15 H10 F1 N1 O3

RESIDUE   042     52
CONECT      C10    4 C11  O3  H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C3     4 C2   O1   C4   H3
CONECT      C2     4 C3   O1   C9   H2
CONECT      O1     2 C3   C2
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   O8   C13  H12
CONECT      O8     2 C12  HO8
CONECT      C13    4 C12 H131 H132 H133
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C14  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   HO7
CONECT      C14    4 C7   C16  C15  H14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C15    4 C14 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      O6     1 C8
CONECT      C9     3 C2   O2   O3
CONECT      O2     1 C9
CONECT      O3     2 C10  C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      HO8    1 O8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    042             52
HETSYN     042 CA042; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 042 -THREONYL-L-ISOLEUCINE
HETNAM     042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T
HETNAM   2 042 HREONYL-L-ISOLEUCINE
FORMUL      042    C16 H26 N2 O8

RESIDUE   043     22
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02 HO03
CONECT      C04    3 C02  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C15
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 BR14  C15
CONECT     BR14    1 C13
CONECT      C15    3 C09  C13  H15
CONECT     HO03    1 O03
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    043             22
HETNAM     043 4-(3-bromophenyl)-2,4-dioxobutanoic acid
FORMUL      043    C10 H7 Br1 O4

RESIDUE   044     67
CONECT      CAA    3 CAH  CAI  OBM
CONECT      CAB    3 CAC  CAG  HAB
CONECT      CAC    3 CAB  NAD  HAC
CONECT      NAD    2 CAC  CAE
CONECT      CAE    3 NAD  CAF  CAH
CONECT      CAF    3 CAE  CAG  CAJ
CONECT      CAG    3 CAB  CAF  OAK
CONECT      CAH    3 CAA  CAE  HAH
CONECT      CAI    3 CAA  CAJ  HAI
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      OAK    2 CAG  CAL
CONECT      CAL    3 OAK  CAM  CAN
CONECT      CAM    3 CAL  CAQ  HAM
CONECT      CAN    3 CAL  CAO  FBG
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  NAR
CONECT      CAQ    3 CAM  CAP  HAQ
CONECT      NAR    3 CAP  CAU HNAR
CONECT      CAS    3 CAT  NAY  OAZ
CONECT      CAT    3 CAS  CAU  CAX
CONECT      CAU    3 NAR  CAT  OAV
CONECT      OAV    1 CAU
CONECT      NAW    3 CAX  NAY  CBI
CONECT      CAX    3 CAT  NAW  CBH
CONECT      NAY    3 CAS  NAW  CBA
CONECT      OAZ    1 CAS
CONECT      CBA    3 NAY  CBB  CBC
CONECT      CBB    3 CBA  CBE  HBB
CONECT      CBC    3 CBA  CBD  HBC
CONECT      CBD    3 CBC  CBF  HBD
CONECT      CBE    3 CBB  CBF  HBE
CONECT      CBF    3 CBD  CBE  HBF
CONECT      FBG    1 CAN
CONECT      CBH    4 CAX  HBH HBHA HBHB
CONECT      CBI    4 NAW  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  OBL  HBJ
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      OBL    2 CBJ HOBL
CONECT      OBM    2 CAA  CBN
CONECT      CBN    4 OBM  HBN HBNA HBNB
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HNAR    1 NAR
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
CONECT     HOBL    1 OBL
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HBNB    1 CBN
END   
HET    044             67
HETNAM     044 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(
HETNAM   2 044 2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydr
HETNAM   3 044 o-1H-pyrazole-4-carboxamide
FORMUL      044    C30 H27 F1 N4 O5

RESIDUE   045     66
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      CBA    4 CAQ  OAJ  HBA HBAA
CONECT      CAQ    4 CBA  CAS  O1   OAA
CONECT      CAS    4 CAQ  CAT  OAF  HAS
CONECT      CAT    4 CAS  CAR  OAG  HAT
CONECT      CAR    4 CAT  CAW  OAA  HAR
CONECT      CAW    4 CAR  OAC  HAW HAWA
CONECT      OAJ    2 CBA HOAJ
CONECT      O1     2 C1   CAQ
CONECT      OAF    2 CAS HOAF
CONECT      OAG    2 CAT HOAG
CONECT      OAA    2 CAQ  CAR
CONECT      OAC    2 CAW  CAU
CONECT      CBF    4 CAU  OAN  HBF HBFA
CONECT      CAU    4 OAC  CBF  CAV  OAD
CONECT      CAV    4 CAU  CAX  OAH  HAV
CONECT      CAX    4 CAV  CAZ  OAI  HAX
CONECT      CAZ    4 CAX  CBG  OAD  HAZ
CONECT      CBG    4 CAZ  OAO  HBG HBGA
CONECT      OAN    2 CBF HOAN
CONECT      OAH    2 CAV HOAH
CONECT      OAI    2 CAX HOAI
CONECT      OAD    2 CAU  CAZ
CONECT      OAO    2 CBG HOAO
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HOAJ    1 OAJ
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HOAN    1 OAN
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT     HOAO    1 OAO
END   
HET    045             66
HETSYN     045 6-KESTOSE
HETNAM     045 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl al
HETNAM   2 045 pha-D-glucopyranoside
FORMUL      045    C18 H32 O16

RESIDUE   046     71
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C12
CONECT      C6     3 C5   C7   C51
CONECT      C7     3 C6   C9   H1
CONECT      C9     3 C7   C11  H2
CONECT      C11    3 C9   C12  N14
CONECT      C12    3 C5   C11  H3
CONECT      N14    3 C11  C16  H4
CONECT      C16    3 N14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C26
CONECT      C19    4 N18  C22  H5   H31
CONECT      C22    4 C19  C25  H6   H32
CONECT      C25    3 C22  C26  C32
CONECT      C26    3 N18  C25  C27
CONECT      C27    3 C26  C29  H7
CONECT      C29    3 C27  C31  H8
CONECT      C31    3 C29  C32  O34
CONECT      C32    3 C25  C31  H9
CONECT      O34    2 C31  C35
CONECT      C35    3 O34  N36  C41
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  N39  H10
CONECT      N39    2 C37  C40
CONECT      C40    3 N39  C41  N43
CONECT      C41    3 C35  C40  H11
CONECT      N43    3 C40  C45  H12
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  H13  H14  H15
CONECT      C51    4 C6   N54  H16  H17
CONECT      N54    3 C51  C55  C65
CONECT      C55    4 N54  C58  H19  H20
CONECT      C58    4 C55  N61  H21  H22
CONECT      N61    3 C58  C62  C68
CONECT      C62    4 N61  C65  H24  H25
CONECT      C65    4 N54  C62  H26  H27
CONECT      C68    4 N61  H28  H29  H30
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 N14
CONECT      H5     1 C19
CONECT      H6     1 C22
CONECT      H7     1 C27
CONECT      H8     1 C29
CONECT      H9     1 C32
CONECT      H10    1 C37
CONECT      H11    1 C41
CONECT      H12    1 N43
CONECT      H13    1 C47
CONECT      H14    1 C47
CONECT      H15    1 C47
CONECT      H16    1 C51
CONECT      H17    1 C51
CONECT      H19    1 C55
CONECT      H20    1 C55
CONECT      H21    1 C58
CONECT      H22    1 C58
CONECT      H24    1 C62
CONECT      H25    1 C62
CONECT      H26    1 C65
CONECT      H27    1 C65
CONECT      H28    1 C68
CONECT      H29    1 C68
CONECT      H30    1 C68
CONECT      H31    1 C19
CONECT      H32    1 C22
END   
HET    046             71
HETNAM     046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylp
HETNAM   2 046 iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-di
HETNAM   3 046 hydro-1H-indole-1-carboxamide
FORMUL      046    C28 H30 F3 N7 O3

RESIDUE   047     53
CONECT      N1     3 C2   C5   C40
CONECT      C2     3 N1   C3   C38
CONECT      C3     3 C2   C4   C32
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   H5
CONECT      C7     4 C4   N10  H71  H72
CONECT      N10    3 C7   C12 HN10
CONECT      C12    4 N10  C15 H121 H122
CONECT      C15    4 C12  C17  C29  H15
CONECT      C17    4 C15  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C15  C26 H291 H292
CONECT      C32    3 C3   C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C34  C38  H36
CONECT      C38    3 C2   C36  H38
CONECT      C40    3 N1   C41  C48
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C46  C50
CONECT      C46    3 C45  C48  H46
CONECT      C48    3 C40  C46  H48
CONECT      C50    4 C45 H501 H502 H503
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    047             53
HETNAM     047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY
HETNAM   2 047 L}METHANAMINE
FORMUL      047    C23 H28 N2

RESIDUE   048     50
CONECT      OAA    1 CAU
CONECT      OAB    1 CAV
CONECT      FAC    1 CAW
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAZ  HAG
CONECT      CAH    3 CAF  CAZ  HAH
CONECT      CAI    3 CAJ  CAW  HAI
CONECT      CAJ    3 CAI  CAY  HAJ
CONECT      CAK    3 CAL  CAX  HAK
CONECT      CAL    3 CAK  CBC  HAL
CONECT      CAM    3 CAX  CBA  HAM
CONECT      CAN    3 CAY  CBB  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  CAR  HAP HAPA
CONECT      CAQ    4 CAO  CAU  HAQ HAQA
CONECT      CAR    4 CAP  CBA  HAR HARA
CONECT      NAS    3 CAV  CBB HNAS
CONECT      NAT    3 CAX  CAY HNAT
CONECT      CAU    3 OAA  CAQ  CBC
CONECT      CAV    3 OAB  NAS  CAZ
CONECT      CAW    3 FAC  CAI  CBB
CONECT      CAX    3 CAK  CAM  NAT
CONECT      CAY    3 CAJ  CAN  NAT
CONECT      CAZ    3 CAG  CAH  CAV
CONECT      CBA    3 CAM  CAR  CBC
CONECT      CBB    3 CAN  NAS  CAW
CONECT      CBC    3 CAL  CAU  CBA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    048             50
HETNAM     048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]ann
HETNAM   2 048 ulen-2-yl)amino]phenyl}benzamide
FORMUL      048    C24 H21 F1 N2 O2

RESIDUE   049     37
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   C1
CONECT      C7     4 C8   C9   N22  H7
CONECT      C8     4 C6   C7   H8   H8A
CONECT      C10    4 C9   C12  O13  C11
CONECT      O21    2 C9  HO21
CONECT      C9     4 C7   C10  O21  H9
CONECT      C12    4 C10  O13  H12 H12A
CONECT      O13    2 C10  C12
CONECT      C11    4 C10  H11 H11A H11B
CONECT      N22    3 C7   C23 HN22
CONECT      C23    3 N22  C18  O49
CONECT      C18    4 C23  H18 H18A H18B
CONECT      O49    1 C23
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO21    1 O21
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HN22    1 N22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    049             37
HETNAM     049 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phen
HETNAM   2 049 yl-D-xylitol
FORMUL      049    C14 H19 N1 O3

RESIDUE   04A     59
CONECT      OAA    1 CBB
CONECT      OAB    1 CBC
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAD  CAK  HAG
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAI    3 CAE  CBD  HAI
CONECT      CAJ    3 CAF  CBD  HAJ
CONECT      CAK    3 CAG  CBE  HAK
CONECT      CAL    3 CAH  CBE  HAL
CONECT      CAM    4 CAO  SAY  HAM HAMA
CONECT      CAN    4 CAP  SAY  HAN HANA
CONECT      CAO    4 CAM  CBF  HAO HAOA
CONECT      CAP    4 CAN  CBG  HAP HAPA
CONECT      CAQ    4 CBB  CBD  HAQ HAQA
CONECT      CAR    4 CBC  CBE  HAR HARA
CONECT      NAS    2 NAU  CBF
CONECT      NAT    2 NAV  CBG
CONECT      NAU    2 NAS  CBH
CONECT      NAV    2 NAT  CBI
CONECT      NAW    3 CBB  CBH HNAW
CONECT      NAX    3 CBC  CBI HNAX
CONECT      SAY    2 CAM  CAN
CONECT      SAZ    2 CBF  CBH
CONECT      SBA    2 CBG  CBI
CONECT      CBB    3 OAA  CAQ  NAW
CONECT      CBC    3 OAB  CAR  NAX
CONECT      CBD    3 CAI  CAJ  CAQ
CONECT      CBE    3 CAK  CAL  CAR
CONECT      CBF    3 CAO  NAS  SAZ
CONECT      CBG    3 CAP  NAT  SBA
CONECT      CBH    3 NAU  NAW  SAZ
CONECT      CBI    3 NAV  NAX  SBA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
END   
HET    04A             59
HETSYN     04A BPTES
HETNAM     04A N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-
HETNAM   2 04A 5,2-diyl)]bis(2-phenylacetamide)
FORMUL      04A    C24 H24 N6 O2 S3

RESIDUE   04B     34
CONECT      N22    3 C8   H28  H2
CONECT      C8     4 N22  C9   C7   H29
CONECT      C9     4 C8   H3   O20  C10
CONECT      H3     1 C9
CONECT      O20    2 C9   H1
CONECT      C10    4 C9   C11  C12  H32
CONECT      C11    4 C10  H35  H36  H37
CONECT      C12    4 C10  O13  H38  H39
CONECT      O13    2 C12  H40
CONECT      C7     4 C8   C6   H45  H46
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H47
CONECT      C4     3 C5   C3   H48
CONECT      C3     3 C4   C2   H49
CONECT      C2     3 C3   C1   H50
CONECT      C1     3 C6   C2   H51
CONECT      H28    1 N22
CONECT      H29    1 C8
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C12
CONECT      H39    1 C12
CONECT      H40    1 O13
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C5
CONECT      H48    1 C4
CONECT      H49    1 C3
CONECT      H50    1 C2
CONECT      H51    1 C1
CONECT      H2     1 N22
CONECT      H1     1 O20
CONECT      H32    1 C10
END   
HET    04B             34
HETNAM     04B 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
FORMUL      04B    C12 H19 N1 O2

RESIDUE   04C     86
CONECT      C29    3 O37  C30  N28
CONECT      O37    1 C29
CONECT      C30    4 C29  N31  H1   H2
CONECT      N31    3 C30  C36  C32
CONECT      O34    2 C35  C33
CONECT      C36    4 N31  C35  H4   H5
CONECT      C32    4 N31  C33  H10  H11
CONECT      C35    4 O34  C36  H6   H7
CONECT      C33    4 O34  C32  H8   H9
CONECT      N28    3 C29  C27  H12
CONECT      C27    4 N28  C26  C38  H13
CONECT      C26    3 C27  O39  N25
CONECT      O39    1 C26
CONECT      C38    4 C27  H14  H15  H16
CONECT      N25    3 C26  C24  H17
CONECT      C24    4 N25  C40  C23  H18
CONECT      C40    4 C24  C41  H19  H20
CONECT      C41    3 C40  C48  C42
CONECT      C48    3 C41  C47  H21
CONECT      C47    3 C48  C44  H22
CONECT      C44    3 C47  O45  C43
CONECT      O45    2 C44  C46
CONECT      C46    4 O45  H23  H24  H25
CONECT      C43    3 C44  C42  H26
CONECT      C42    3 C41  C43  H27
CONECT      C23    3 C24  O49  N22
CONECT      O49    1 C23
CONECT      N22    3 C23  C8   H28
CONECT      C8     4 N22  C9   C7   H29
CONECT      C9     4 C8   O21  C10  H30
CONECT      O21    2 C9   H31
CONECT      C10    4 C9   C11  C12  H32
CONECT      C11    4 C10  H33  H34  H35
CONECT      C12    4 C10  O13  H36  H37
CONECT      O13    2 C12  H38
CONECT      C7     4 C8   C6   H39  H40
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H41
CONECT      C4     3 C5   C3   H42
CONECT      C3     3 C4   C2   H43
CONECT      C2     3 C3   C1   H44
CONECT      C1     3 C6   C2   H45
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H4     1 C36
CONECT      H5     1 C36
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H12    1 N28
CONECT      H13    1 C27
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 N25
CONECT      H18    1 C24
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C48
CONECT      H27    1 C42
CONECT      H22    1 C47
CONECT      H26    1 C43
CONECT      H23    1 C46
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H30    1 C9
CONECT      H28    1 N22
CONECT      H29    1 C8
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H38    1 O13
CONECT      H39    1 C7
CONECT      H40    1 C7
CONECT      H41    1 C5
CONECT      H42    1 C4
CONECT      H43    1 C3
CONECT      H44    1 C2
CONECT      H45    1 C1
CONECT      H31    1 O21
CONECT      H32    1 C10
END   
HET    04C             86
HETNAM     04C 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-
HETNAM   2 04C alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
FORMUL      04C    C31 H44 N4 O7

RESIDUE   04D     33
CONECT      N5     3 C20  HN5  H2
CONECT      O6     2 C21  HO6
CONECT      O7     2 C27  HO7
CONECT      C20    4 N5   C21  C26  H20
CONECT      C21    4 O6   C20  C29  H21
CONECT      C23    4 C24  C25  C26  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C26    4 C20  C23  H26 H26A
CONECT      C27    4 O7   C29  H27 H27A
CONECT      C28    4 C29  H28 H28A H28B
CONECT      C29    4 C21  C27  C28  H29
CONECT      HN5    1 N5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H2     1 N5
END   
HET    04D             33
HETNAM     04D (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
FORMUL      04D    C9 H21 N1 O2

RESIDUE   04E      8
CONECT      C1     3 O1   CH3  OXT
CONECT      O1     1 C1
CONECT      CH3    4 C1   H1   H2   I1
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      I1     1 CH3
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    04E              8
HETNAM     04E iodoacetic acid
FORMUL      04E    C2 H3 I1 O2

RESIDUE   04F     29
CONECT      N19    3 C20  H15  H2
CONECT      C20    4 N19  C21  C24  H16
CONECT      C21    4 C20  O22  H17  S1
CONECT      O22    2 C21  H19
CONECT      C24    4 C20  C25  H20  H21
CONECT      C25    4 C24  C26  C29  H22
CONECT      C26    4 C25  C27  H23  H24
CONECT      C27    4 C26  N28  H25  H26
CONECT      N28    3 C27  C29  H27
CONECT      C29    3 C25  N28  O30
CONECT      O30    1 C29
CONECT      H15    1 N19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H19    1 O22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 N28
CONECT      S1     4 C21  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H31
CONECT      H31    1 O3
CONECT      H2     1 N19
END   
HET    04F             29
HETNAM     04F (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]
HETNAM   2 04F propane-1-sulfonic acid
FORMUL      04F    C7 H14 N2 O5 S1

RESIDUE   04G     23
CONECT      O4     2 C23  HO4
CONECT      O5     2 C25  C28
CONECT      N6     2 C26  C27
CONECT      O6     1 C30
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 O4   C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 O5   C24  C26
CONECT      C26    3 N6   C21  C25
CONECT      C27    3 N6   C28  C32
CONECT      C28    3 O5   C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 O6   C29  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      HO4    1 O4
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    04G             23
HETSYN     04G RESORUFIN
HETNAM     04G 7-hydroxy-3H-phenoxazin-3-one
FORMUL      04G    C12 H7 N1 O3

RESIDUE   04H     27
CONECT      N19    3 C23  H19  H2
CONECT      C23    4 N19  C26 H231 H232
CONECT      C26    4 C23  C28  C29  H26
CONECT      C28    4 C26  N30 H281 H282
CONECT      C29    4 C26  C31 H291 H292
CONECT      N30    3 C28  C32  C33
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 N30  C31 H321 H322
CONECT      C33    3 N30  N34  N35
CONECT      N34    3 C33 H341 H342
CONECT      N35    2 C33  H35
CONECT      H19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 N35
CONECT      H2     1 N19
END   
HET    04H             27
HETNAM     04H (3S)-3-(aminomethyl)piperidine-1-carboximidamide
FORMUL      04H    C7 H16 N4

RESIDUE   04J     52
CONECT      C      3 N    O    C11
CONECT      N      3 C    CA   HN
CONECT      O      1 C
CONECT      N1     2 C2   C8A
CONECT      O1     1 CT
CONECT      C2     3 N1   N3   NA2
CONECT      O2     2 CT   HO2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CT     3 O1   O2   CA
CONECT      N10    3 C9   C14 HN10
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN     1 N
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
CONECT     HOE2    1 OE2
END   
HET    04J             52
HETSYN     04J N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-
HETSYN   2 04J L-glutamic acid
HETNAM     04J Aminopterin
FORMUL      04J    C19 H20 N8 O5

RESIDUE   04K     63
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N13
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C6   C8   C29
CONECT      C8     3 N7   C9   O28
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    3 O11  C30  C34
CONECT      N13    3 C2   C14 HN13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 N23  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O28    1 C8
CONECT      C29    4 N7   H29 H29A H29B
CONECT      C30    3 C12  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  F35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C12  C33  H34
CONECT      F35    1 C32
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    04K             63
HETNAM     04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluoro
HETNAM   2 04K phenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      04K    C26 H28 F1 N5 O3

RESIDUE   04L     59
CONECT      C1     3 N2   N3   C17
CONECT      N2     3 C1   C4   HN2
CONECT      N3     2 C1   C6
CONECT      C4     3 N2   C6   N8
CONECT      C5     3 C7   N9   O18
CONECT      C6     3 N3   C4   C10
CONECT      C7     3 C5   C16  C19
CONECT      N8     2 C4   C22
CONECT      N9     3 C5   C14  HN9
CONECT      C10    3 C6   C14  H10
CONECT      C11    3 C12  N13  O21
CONECT      C12    3 C11  C15  H12
CONECT      N13    3 C11  C20 HN13
CONECT      C14    3 N9   C10  C22
CONECT      C15    3 C12  C25  H15
CONECT      C16    3 C7   C20  H16
CONECT      C17    3 C1   C27  C28
CONECT      O18    1 C5
CONECT      C19    3 C7   C23  C26
CONECT      C20    3 N13  C16  C24
CONECT      O21    1 C11
CONECT      C22    3 N8   C14  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      C25    3 C15  C29  C30
CONECT      C26    4 C19  H26 H26A H26B
CONECT      C27    3 C17  C31  H27
CONECT      C28    3 C17  C32  H28
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C25  C34  H30
CONECT      C31    3 C27  C35  H31
CONECT      C32    3 C28  C35  H32
CONECT      C33    3 C29  C36  H33
CONECT      C34    3 C30  C36  H34
CONECT      C35    3 C31  C32  H35
CONECT      C36    3 C33  C34  H36
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HN2    1 N2
END   
HET    04L             59
HETNAM     04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{
HETNAM   2 04L [(2E)-3-phenylprop-2-enoyl]amino}benzamide
FORMUL      04L    C29 H23 N5 O2

RESIDUE   04M     70
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAB    2 CBB HOAB
CONECT      OAC    1 SBI
CONECT      OAD    1 SBI
CONECT      OAE    1 CBB
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CBC  HAG
CONECT      CAH    3 CAF  CBD  HAH
CONECT      CAI    3 CAJ  CBE  HAI
CONECT      CAJ    3 CAI  CBF  HAJ
CONECT      CAK    3 CBC  CBD  HAK
CONECT      CAL    3 CBE  CBG  HAL
CONECT      CAM    4 CAA  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  OAZ  HAS HASA
CONECT      CAT    4 CAW  OAY  HAT HATA
CONECT      CAU    4 CAX  OAY  HAU HAUA
CONECT      CAV    4 OBA  CBC  HAV HAVA
CONECT      CAW    4 CAT  NBH  HAW HAWA
CONECT      CAX    4 CAU  NBH  HAX HAXA
CONECT      OAY    2 CAT  CAU
CONECT      OAZ    2 CAS  CBD
CONECT      OBA    2 CAV  CBF
CONECT      CBB    3 OAB  OAE  CBG
CONECT      CBC    3 CAG  CAK  CAV
CONECT      CBD    3 CAH  CAK  OAZ
CONECT      CBE    3 CAI  CAL  SBI
CONECT      CBF    3 CAJ  OBA  CBG
CONECT      CBG    3 CAL  CBB  CBF
CONECT      NBH    3 CAW  CAX  SBI
CONECT      SBI    4 OAC  OAD  CBE  NBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
END   
HET    04M             70
HETSYN     04M BPH-1158
HETNAM     04M 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}b
HETNAM   2 04M enzoic acid
FORMUL      04M    C26 H35 N1 O7 S1

RESIDUE   04N     36
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   H7
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CBP
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CBP
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  HAM
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 CAM  CBC  HAO
CONECT      CAP    3 CAN  CBC  HAP
CONECT      CBC    3 CAO  CAP  CBP
CONECT      CBP    4 O4   O6   CBC  HBP
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HBP    1 CBP
CONECT      H7     1 O1
END   
HET    04N             36
HETNAM     04N 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-gluco
HETNAM   2 04N pyranose
FORMUL      04N    C13 H17 N1 O5

RESIDUE   04O     42
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  H2
CONECT      C16    3 C26  C45  C66
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN2A
CONECT      C26    3 C16  C36  H26
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C35    4 C45  CBJ  H35 H35A
CONECT      C36    3 C26  C46  H36
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  CBJ
CONECT      C45    4 C16  C35  H45 H45A
CONECT      C46    3 C36  C56  H46
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C56    3 C46  C66  H56
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61  CBJ
CONECT      C66    3 C16  C56  H66
CONECT      CBJ    4 C35  O41  O61  HBJ
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H41    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT      H51    1 C51
CONECT      H56    1 C56
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H66    1 C66
CONECT      HBJ    1 CBJ
CONECT      H2     1 O11
END   
HET    04O             42
HETNAM     04O 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-
HETNAM   2 04O D-glucopyranose
FORMUL      04O    C15 H21 N1 O5

RESIDUE   04P     26
CONECT      C20    4 C27 H201 H202  OXT
CONECT      C27    4 C20  C32  C33  H27
CONECT      C32    4 C27  N37 H321 H322
CONECT      C33    4 C27  C38 H331 H332
CONECT      N37    3 C32  C40  C41
CONECT      C38    4 C33  C40 H381 H382
CONECT      C40    4 N37  C38 H401 H402
CONECT      C41    3 N37  N42  N43
CONECT      N42    2 C41  H42
CONECT      N43    3 C41 H431 H432
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 N42
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      OXT    2 C20  HXT
CONECT      HXT    1 OXT
END   
HET    04P             26
HETNAM     04P (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide
FORMUL      04P    C7 H15 N3 O1

RESIDUE   04Q     23
CONECT      N5     3 C9   C10  H2
CONECT      C9     4 N5   C16 H91C H92C
CONECT      C10    4 N5   C17 H101 H102
CONECT      C16    3 C9   C21  C22
CONECT      C17    3 C10  O23  O24
CONECT      C21    3 C16  C28  H21
CONECT      C22    3 C16  C29  H22
CONECT      O23    2 C17  H23
CONECT      O24    1 C17
CONECT      C28    3 C21  C34  H28
CONECT      C29    3 C22  C34  H29
CONECT      C34    3 C28  C29  H34
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H2     1 N5
END   
HET    04Q             23
HETNAM     04Q N-benzylglycine
FORMUL      04Q    C9 H11 N O2

RESIDUE   04R     28
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C9
CONECT      N6     2 C5   N
CONECT      N      3 N6   C8   CA
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      CA     4 N    C    H14 H14A
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 CA
CONECT     H14A    1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    04R             28
HETNAM     04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl
HETNAM   2 04R ]acetic acid
FORMUL      04R    C10 H11 F3 N2 O2

RESIDUE   04S     16
CONECT      N29    3 C30 HN29  H2
CONECT      C30    4 N29  C31  C34  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33 HN32
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C30  C33  H34 H34A
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H2     1 N29
END   
HET    04S             16
HETNAM     04S (3R)-pyrrolidin-3-amine
FORMUL      04S    C4 H10 N2

RESIDUE   04T     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N14
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    4 S7   H10 H10A H10B
CONECT      N11    3 C4   O12  O13
CONECT      O12    1 N11
CONECT      O13    1 N11
CONECT      N14    3 C3   C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22 HN21
CONECT      C22    3 N21  C23  O24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      O24    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    04T             39
HETNAM     04T N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)ac
HETNAM   2 04T etamide
FORMUL      04T    C15 H15 N3 O5 S1

RESIDUE   04U     20
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  OXT
CONECT      C10    4 C8   C25  N11  H10
CONECT      C25    4 C10  C24 H251 H252
CONECT      C24    4 C25  N26  C23  H24
CONECT      N26    2 C24  N27
CONECT      N27    2 N26  N28
CONECT      N28    2 N27  H28
CONECT      C23    4 C24  N11 H231 H232
CONECT      N11    3 C10  C23  H2
CONECT      H10    1 C10
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 N28
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N11
END   
HET    04U             20
HETNAM     04U azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-aza
HETNAM   2 04U nium
FORMUL      04U    C5 H9 N4 O2 1+

RESIDUE   04V     18
CONECT      N7     3 C6   C3   H2
CONECT      C6     4 N7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 N7   C4   C1   H3
CONECT      C1     3 C3   N2   OXT
CONECT      N2     2 C1  H21N
CONECT      OXT    2 C1   HXT
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21N    1 N2
CONECT      HXT    1 OXT
CONECT      H2     1 N7
END   
HET    04V             18
HETNAM     04V (2S)-pyrrolidine-2-carboximidic acid
FORMUL      04V    C5 H10 N2 O1

RESIDUE   04W     62
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAB    2 CAY HOAB
CONECT      OAC    1 NBE
CONECT      OAD    1 CAY
CONECT      OAE    1 NBE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAZ  HAG
CONECT      CAH    3 CAF  CBA  HAH
CONECT      CAI    3 CAJ  CBB  HAI
CONECT      CAJ    3 CAI  CBC  HAJ
CONECT      CAK    3 CAZ  CBA  HAK
CONECT      CAL    3 CBB  CBD  HAL
CONECT      CAM    4 CAA  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  OAW  HAU HAUA
CONECT      CAV    4 OAX  CAZ  HAV HAVA
CONECT      OAW    2 CAU  CBA
CONECT      OAX    2 CAV  CBC
CONECT      CAY    3 OAB  OAD  CBD
CONECT      CAZ    3 CAG  CAK  CAV
CONECT      CBA    3 CAH  CAK  OAW
CONECT      CBB    3 CAI  CAL  NBE
CONECT      CBC    3 CAJ  OAX  CBD
CONECT      CBD    3 CAL  CAY  CBC
CONECT      NBE    3 OAC  OAE  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    04W             62
HETSYN     04W BPH-1186
HETNAM     04W 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
FORMUL      04W    C24 H31 N1 O6

RESIDUE   04X     34
CONECT      C2     4 C1   O1   H4   H5
CONECT      C      3 CA   O    OXT
CONECT      N1     3 C1   C4   C0
CONECT      C1     4 C2   N1   H15  H16
CONECT      O1     2 C2   C3
CONECT      CA     4 C    N    CB   H18
CONECT      N      3 CA   CE   H2
CONECT      O      1 C
CONECT      C4     4 N1   C3   H32  H33
CONECT      CB     4 CA   CG   H39  H40
CONECT      CG     3 CB   CD   H41
CONECT      CD     3 CG   CE   C0
CONECT      CE     4 N    CD   H44  H45
CONECT      C0     4 N1   CD   H55  H56
CONECT      C3     4 O1   C4   H63  H64
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H18    1 CA
CONECT      H32    1 C4
CONECT      H33    1 C4
CONECT      H39    1 CB
CONECT      H40    1 CB
CONECT      H41    1 CG
CONECT      H44    1 CE
CONECT      H45    1 CE
CONECT      H55    1 C0
CONECT      H56    1 C0
CONECT      H63    1 C3
CONECT      H64    1 C3
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    04X             34
HETNAM     04X (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridin
HETNAM   2 04X e-2-carboxylic acid
FORMUL      04X    C11 H18 N2 O3

RESIDUE   04Y     47
CONECT      C4     3 C2   C9   H1
CONECT      C5     3 C3   C9   H2
CONECT      C6     3 C7   C10  H3
CONECT      C7     3 C6   N21  H4
CONECT      C8     3 C11  N21  H5
CONECT      C10    3 C6   C9   C11
CONECT      C13    4 C20  C14  H6   H7
CONECT      C15    4 C17  C19  H8   H9
CONECT      C17    4 C15  N22  H10  H11
CONECT      C20    4 C13  C14  N23  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C4   C1   H14
CONECT      C3     3 C5   C1   H15
CONECT      C9     3 C4   C5   C10
CONECT      C11    3 C8   C10  N22
CONECT      C12    3 C19  N23  O24
CONECT      C14    4 C13  C20  H16  H17
CONECT      C16    4 C18  C19  H18  H19
CONECT      C18    4 C16  N22  H20  H21
CONECT      C19    4 C15  C12  C16  H22
CONECT      N21    2 C7   C8
CONECT      N22    3 C17  C11  C18
CONECT      N23    3 C20  C12  H23
CONECT      O24    1 C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 N23
END   
HET    04Y             47
HETNAM     04Y N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carb
HETNAM   2 04Y oxamide
FORMUL      04Y    C20 H23 N3 O1

RESIDUE   04Z     43
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   O6
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 S2   HN4 HN4A
CONECT      C5     3 C1   C4   H5
CONECT      O6     2 C2   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    04Z             43
HETNAM     04Z 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino
HETNAM   2 04Z }benzenesulfonamide
FORMUL      04Z    C17 H16 N4 O4 S2

RESIDUE   051     60
CONECT      N30    1 C30
CONECT      C30    2 N30  C27
CONECT      C27    3 C30  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  F25  C24
CONECT      F25    1 C25
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C24    3 C25  C29  C23
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  C21  C19
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C21  C14  C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C16  H18
CONECT      C16    3 C15  C18  C17
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  S11
CONECT      S11    4 C12  O32  O33  N
CONECT      O32    1 S11
CONECT      O33    1 S11
CONECT      N      3 S11  C1   H
CONECT      C1     4 N    C3   C2   H1
CONECT      C3     4 C1   C6  H31C H32C
CONECT      C6     4 C3   C4  H61C H62C
CONECT      C4     4 C6   C8   C5   H4
CONECT      C8     3 C4   O4   O3
CONECT      O4     2 C8   HA
CONECT      O3     1 C8
CONECT      C5     4 C4   C2  H51C H52C
CONECT      C2     4 C1   C5   C7   H2
CONECT      C7     3 C2   O1   O2
CONECT      O1     2 C7   HB
CONECT      O2     1 C7
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H      1 N
CONECT      H1     1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      HA     1 O4
CONECT      HB     1 O1
END   
HET    051             60
HETNAM     051 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHAL
HETNAM   2 051 EN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACI
HETNAM   3 051 D
FORMUL      051    C26 H23 F1 N2 O7 S1

RESIDUE   052     70
CONECT      C11    3 C21  C10  C12
CONECT      C13    3 C14  C18  H1
CONECT      C14    3 C13  C15  H2
CONECT      C16    3 C17  O2   C15
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C13  C17  H4
CONECT      C19    3 C24  C25  C20
CONECT      C21    3 C11  C22  C20
CONECT      C22    3 C21  C23  H5
CONECT      C23    3 C22  C25  H6
CONECT      C24    4 C19  H7   H8   H9
CONECT      C25    3 C19  C23  C26
CONECT      C26    3 C25  O3   N6
CONECT      C28    4 C29  C27  H10  H11
CONECT      C29    4 C28  C27  H12  H13
CONECT      C1     4 C2   N1   H14  H15
CONECT      C2     4 C1   O1   H16  H17
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H18  H19
CONECT      C4     4 C3   N1   H20  H21
CONECT      N1     3 C1   C4   C5
CONECT      C5     4 N1   C6   H23  H24
CONECT      C6     4 C5   N2   H25  H26
CONECT      N2     3 C6   C7   H27
CONECT      N3     2 C9   C12
CONECT      C7     3 N2   C8   N4
CONECT      C8     3 C7   C9   H28
CONECT      C9     3 N3   C8   O2
CONECT      C10    3 C11  N5   H29
CONECT      C12    3 C11  N3   N4
CONECT      N4     3 C7   C12  N5
CONECT      N5     2 C10  N4
CONECT      O2     2 C16  C9
CONECT      C15    3 C14  C16  H30
CONECT      C20    3 C19  C21  H31
CONECT      O3     1 C26
CONECT      N6     3 C26  C27  H32
CONECT      C27    4 C28  C29  N6   H33
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 N2
CONECT      H28    1 C8
CONECT      H29    1 C10
CONECT      H30    1 C15
CONECT      H31    1 C20
CONECT      H32    1 N6
CONECT      H33    1 C27
END   
HET    052             70
HETNAM     052 N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]a
HETNAM   2 052 mino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
FORMUL      052    C29 H32 N6 O3

RESIDUE   053     46
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O30
CONECT      C7     3 C8   C12  C24
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  N31
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C14  C16  C25
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C18  H15
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C15  C17  N19
CONECT      N19    3 C18  C20  C24
CONECT      C20    3 N19  C21  C22
CONECT      C21    3 C1   C17  C20
CONECT      C22    3 C20  O23  O26
CONECT      O23    1 C22
CONECT      C24    4 C7   N19  H24 H24A
CONECT      C25    4 C13  F27  F28  F29
CONECT      O26    2 C22 HO26
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      F29    1 C25
CONECT      O30    1 C6
CONECT      N31    3 C9  HN31 HN3A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO26    1 O26
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
END   
HET    053             46
HETNAM     053 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyr
HETNAM   2 053 idin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic a
HETNAM   3 053 cid
FORMUL      053    C21 H15 F3 N4 O3

RESIDUE   054     49
CONECT      C1     3 C2   C4   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   C13
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   N21
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT      C13    4 N7   C14  H13 H13A
CONECT      C14    3 C13  C16  C20
CONECT      C15    4 C1   F32  F33  F34
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N35
CONECT      C20    3 C14  C19  H20
CONECT      N21    3 C9   C22  C24
CONECT      C22    3 N21  N23  O26
CONECT      N23    3 C22  C29 HN23
CONECT      C24    3 N21  O25  C28
CONECT      O25    1 C24
CONECT      O26    1 C22
CONECT      C27    3 C28  S31  H27
CONECT      C28    3 C24  C27  C29
CONECT      C29    3 N23  C28  C30
CONECT      C30    3 C29  S31  H30
CONECT      S31    2 C27  C30
CONECT      F32    1 C15
CONECT      F33    1 C15
CONECT      F34    1 C15
CONECT      N35    3 C19 HN35 HN3A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
END   
HET    054             49
HETNAM     054 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydr
HETNAM   2 054 othieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1
HETNAM   3 054 H-indole-2-carboxylic acid
FORMUL      054    C22 H14 F3 N5 O4 S1

RESIDUE   055     57
CONECT      CL1    1 C30
CONECT      C30    3 CL1  C29  C25
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C31  C25
CONECT      C31    4 C26  H31 H31A H31B
CONECT      C25    3 C30  C26  N24
CONECT      N24    3 C25  C23 HN24
CONECT      C23    3 N24  O33  N22
CONECT      O33    1 C23
CONECT      N22    3 C23  C5  HN22
CONECT      C5     3 N22  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C7   C2
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C2     3 C1   C10  C3
CONECT      C10    3 C9   C2   H10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C11
CONECT      C11    3 C4   O14  N12
CONECT      O14    1 C11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C16  C46  H13
CONECT      C16    3 C13  O21  O20
CONECT      O21    2 C16 HO21
CONECT      O20    1 C16
CONECT      C46    3 C13  C47  C51
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C46  C50  H51
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HN24    1 N24
CONECT     HN22    1 N22
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     HO21    1 O21
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
END   
HET    055             57
HETNAM     055 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}na
HETNAM   2 055 phthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
FORMUL      055    C27 H22 Cl1 N3 O4

RESIDUE   056     32
CONECT      O17    2 C16  H17
CONECT      C16    3 O17  O18  C12
CONECT      O18    1 C16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      S8     2 C9   C7
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C10  S8  H91C H92C
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     4 S8   C2  H71C H72C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   CL2
CONECT      CL2    1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 O17
END   
HET    056             32
HETNAM     056 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACI
HETNAM   2 056 D
FORMUL      056    C15 H12 Cl2 O2 S1

RESIDUE   057     49
CONECT      O21    1 C20
CONECT      C20    3 O21  N22  C15
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C26  C27  C24
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24 HO25
CONECT      C15    3 C20  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C16  C13  H18
CONECT      C13    3 C18  N11  C14
CONECT      N11    3 C13  C19  C12
CONECT      C19    4 N11  H19 H19A H19B
CONECT      C12    3 N11  C10  H12
CONECT      C17    3 C15  C14  H17
CONECT      C14    3 C13  C17  C10
CONECT      C10    3 C12  C14  C9
CONECT      C9     3 C10  N5   C8
CONECT      N5     3 C9   C6   HN5
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C3   C6
CONECT      C3     3 C7   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 N5   C7   N4
CONECT      N4     2 C6   C1
CONECT      C1     3 C2   N4   H1
CONECT     HN22    1 N22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    057             49
HETNAM     057 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[
HETNAM   2 057 2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
FORMUL      057    C21 H22 N4 O2

RESIDUE   058     42
CONECT      C1     3 CL1  C2   C4
CONECT      F1     1 C16
CONECT      N1     3 C5   C8   C9
CONECT      O1     2 C10  HO1
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C10
CONECT      C3     3 C2   C8   H3
CONECT      C4     3 C1   C7   H4
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 N1   C3   C7
CONECT      C9     4 N1   C17  H9   H9A
CONECT      C10    3 O1   O2   C5
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 F1   C11  C15
CONECT      C17    3 C9   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    058             42
HETNAM     058 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carbox
HETNAM   2 058 ylic acid
FORMUL      058    C22 H15 Cl1 F1 N1 O2

RESIDUE   059     63
CONECT      C36    3 C37  C35  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C35  H40
CONECT      C35    3 C36  C40  C34
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  S32 H331 H332
CONECT      S32    4 C33  O32  O33  N31
CONECT      O32    1 S32
CONECT      O33    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO25    1 O25
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    059             63
HETNAM     059 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-ME
HETNAM   2 059 THYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORY
HETNAM   3 059 L}PROPANOIC ACID
FORMUL      059    C22 H31 N2 O6 P1 S1

RESIDUE   05A     73
CONECT      C1     4 O3  C4'1  H1   H2
CONECT      C1'    4 C2'  N1   O4'  H3
CONECT      C11    4 C4'  O31  H4   H5
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3'  O31  H6
CONECT      C21    3 N11  N31  O21
CONECT      C3     4 C8  C3'1  H7   H8
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C4     3 C5   N31  O4
CONECT      C4'    4 C11  C3'  C5'  O4'
CONECT      C41    3 C51  N3   O41
CONECT      C5     3 C4   C61  C7
CONECT      C5'    4 C4'  N2   H10  H11
CONECT      C51    3 C41  C6   C71
CONECT      C6     3 C51  N1   H12
CONECT      C61    3 C5   N11  H13
CONECT      C7     4 C5   H14  H15  H16
CONECT      C71    4 C51  H17  H18  H19
CONECT      C8     3 C3   N2   O5
CONECT      N1     3 C1'  C2   C6
CONECT      N11    3 C21  C61 C1'1
CONECT      N2     3 C5'  C8   H20
CONECT      N3     3 C2   C41  H21
CONECT      N31    3 C21  C4   H22
CONECT      O2     1 C2
CONECT      O21    1 C21
CONECT      O3     2 C1  C2'1
CONECT      O3'    2 C3'  H23
CONECT      O31    2 C11  C2'
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O41    1 C41
CONECT      O5     1 C8
CONECT      O5'    2 P   C5'1
CONECT      OP1    2 P    H24
CONECT      OP2    2 P    H25
CONECT      P      3 O5'  OP1  OP2
CONECT     C1'1    4 N11 C2'1 O4'1  H26
CONECT     C2'1    4 O3  C1'1 C3'1  H27
CONECT     C3'1    4 C3  C2'1 C4'1  H28
CONECT     C4'1    4 C1  C3'1 C5'1 O4'1
CONECT     C5'1    4 O5' C4'1  H29  H30
CONECT     O4'1    2C1'1 C4'1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1'
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C2'
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 C6
CONECT      H13    1 C61
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C71
CONECT      H18    1 C71
CONECT      H19    1 C71
CONECT      H20    1 N2
CONECT      H21    1 N3
CONECT      H22    1 N31
CONECT      H23    1 O3'
CONECT      H24    1 OP1
CONECT      H25    1 OP2
CONECT      H26    1C1'1
CONECT      H27    1C2'1
CONECT      H28    1C3'1
CONECT      H29    1C5'1
CONECT      H30    1C5'1
END   
HET    05A             73
HETNAM     05A [(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanyl
HETNAM   2 05A idene)pyrimidin-1-yl]-7-[2-[[(1~{S},3~{R},4~{R},7~{S})-
HETNAM   3 05A 3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxi
HETNAM   4 05A danyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2
HETNAM   5 05A -oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-y
HETNAM   6 05A l]methyl dihydrogen phosphite
FORMUL      05A    C24 H30 N5 O13 P

RESIDUE   05B     51
CONECT      C1     4 C2   C6   C7   C11
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O10  C12
CONECT      N5     3 C8   C9   HN5
CONECT      C6     4 C1   C9   H6   H6A
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     4 N5   C7   H8   H8A
CONECT      C9     4 N5   C6   H9   H9A
CONECT      O10    1 C4
CONECT      C11    3 C1   C12  N15
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C16
CONECT      N15    3 C11  C14 HN15
CONECT      C16    3 C14  C17  N21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  C22
CONECT      N21    2 C16  C20
CONECT      C22    3 C20  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  O30
CONECT      C27    3 C24  C26  O28
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  O30  H29 H29A
CONECT      O30    2 C26  C29
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    05B             51
HETNAM     05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihyd
HETNAM   2 05B rospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-
HETNAM   3 05B one
FORMUL      05B    C22 H21 N5 O3

RESIDUE   05C     74
CONECT      C10    3 C09  C36  N11
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    3 C14  C16  N17
CONECT      C20    4 C21  O19  H3   H4
CONECT      C21    4 C20  C22  N25  H5
CONECT      C22    4 C21  C23  H6   H7
CONECT      C24    4 C23  N25  H8   H9
CONECT      C26    4 N25  H10  H11  H12
CONECT      C28    3 C14  N27  N29
CONECT      C01    4 C02  H13  H14  H15
CONECT      C02    3 C01  C03  C36
CONECT      C03    3 C02  C04  H16
CONECT      C04    3 C03  C05  H17
CONECT      C05    3 C04  C06  H18
CONECT      C06    3 C05  C07  C36
CONECT      C07    3 C06  C08  H19
CONECT      C08    3 C07  C09  H20
CONECT      C09    3 C10  C08  H21
CONECT      C12    4 C13  N11  H22  H23
CONECT      C14    3 C13  C15  C28
CONECT      C16    4 C15  N11  H24  H25
CONECT      C18    3 N17  N27  O19
CONECT      C23    4 C22  C24  H26  H27
CONECT      C30    4 C31  N29  H28  H29
CONECT      C31    4 C30  N32  H30  H31
CONECT      C33    4 C34  N32  H32  H33
CONECT      C34    4 C33  C35  N29  H34
CONECT      C35    4 C34  H35  H36  H37
CONECT      C36    3 C10  C02  C06
CONECT      N11    3 C10  C12  C16
CONECT      N17    2 C15  C18
CONECT      N25    3 C21  C24  C26
CONECT      N27    2 C28  C18
CONECT      N29    3 C28  C30  C34
CONECT      N32    3 C31  C33  H39
CONECT      O19    2 C20  C18
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C07
CONECT      H20    1 C08
CONECT      H21    1 C09
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H39    1 N32
END   
HET    05C             74
HETNAM     05C 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazi
HETNAM   2 05C n-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,
HETNAM   3 05C 8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
FORMUL      05C    C29 H38 N6 O1

RESIDUE   05D     46
CONECT      C4     3 C8   N18  H1
CONECT      C5     3 C6   N20  H2
CONECT      C6     3 C5   C15  C3
CONECT      C7     3 C8   C1   N20
CONECT      C8     3 C4   C7   N21
CONECT      C10    4 C12  C14  H3   H4
CONECT      C13    4 C11  N21  H5   H6
CONECT      C15    4 C6   H7   H8   H9
CONECT      C17    4 N22  H10  H11  H12
CONECT      C1     3 C7   C2   H13
CONECT      C2     3 C1   N18  H14
CONECT      C3     3 C6   N19  H15
CONECT      C9     3 C14  N22  O23
CONECT      C11    4 C13  C14  H16  H17
CONECT      C12    4 C10  N21  H18  H19
CONECT      C14    4 C10  C9   C11  H20
CONECT      C16    4 N22  H21  H22  H23
CONECT      N18    2 C4   C2
CONECT      N19    2 C3   N20
CONECT      N20    3 C5   C7   N19
CONECT      N21    3 C8   C13  C12
CONECT      N22    3 C17  C9   C16
CONECT      O23    1 C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
END   
HET    05D             46
HETNAM     05D N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-y
HETNAM   2 05D l]piperidine-4-carboxamide
FORMUL      05D    C17 H23 N5 O1

RESIDUE   05E     37
CONECT      C80    4 C81  O97  O1   H1
CONECT      C81    4 C80  C90  O82  H2
CONECT      C85    4 C86  O84  H3   H4
CONECT      C86    4 C85  N87  H5   H6
CONECT      C90    4 C81  C92  O91  H7
CONECT      C92    4 C90  C94  O93  H8
CONECT      C94    4 C92  C95  O97  H9
CONECT      C95    4 C94  O96  H10  H11
CONECT      N87    3 C86  H12  H13
CONECT      O82    2 C81  P83
CONECT      O84    2 C85  P83
CONECT      O88    2 P83  H15
CONECT      O89    1 P83
CONECT      O91    2 C90  H16
CONECT      O93    2 C92  H17
CONECT      O96    2 C95  H18
CONECT      O97    2 C80  C94
CONECT      P83    4 O82  O84  O88  O89
CONECT      O1     2 C80  H19
CONECT      H1     1 C80
CONECT      H2     1 C81
CONECT      H3     1 C85
CONECT      H4     1 C85
CONECT      H5     1 C86
CONECT      H6     1 C86
CONECT      H7     1 C90
CONECT      H8     1 C92
CONECT      H9     1 C94
CONECT      H10    1 C95
CONECT      H11    1 C95
CONECT      H12    1 N87
CONECT      H13    1 N87
xxCONECT      H15    1 O88
CONECT      H16    1 O91
CONECT      H17    1 O93
CONECT      H18    1 O96
CONECT      H19    1 O1
END   
HET    05E             37
HETNAM     05E 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydro
HETNAM   2 05E xymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosp
HETNAM   3 05E hate
FORMUL      05E    C8 H18 N1 O9 P1

RESIDUE   05F     75
CONECT      C14    3 C13  C15  C28
CONECT      C10    3 C09  C37  N11
CONECT      C12    4 C13  N11  H1   H2
CONECT      C13    4 C14  C12  H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C37
CONECT      C03    3 C02  C04  H8
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  C37
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C10  C08  H13
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15  N11  H14  H15
CONECT      C18    3 N17  N27  O19
CONECT      C20    4 C21  O19  H16  H17
CONECT      C21    4 C20  C22  N25  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  N25  H23  H24
CONECT      C26    4 N25  H25  H26  H27
CONECT      C28    3 C14  N27  N29
CONECT      C30    4 C31  C36  N29  H28
CONECT      C31    4 C30  C32  H29  H30
CONECT      C32    4 C31  C33  H31  H32
CONECT      C33    4 C32  C34  N29  H33
CONECT      C34    4 C33  N35  H34  H35
CONECT      C36    4 C30  N35  H36  H37
CONECT      C37    3 C10  C02  C06
CONECT      N11    3 C10  C12  C16
CONECT      N17    2 C15  C18
CONECT      N25    3 C21  C24  C26
CONECT      N27    2 C18  C28
CONECT      N29    3 C28  C30  C33
CONECT      N35    3 C34  C36  H39
CONECT      O19    2 C18  C20
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H39    1 N35
END   
HET    05F             75
HETNAM     05F 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(
HETNAM   2 05F 8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin
HETNAM   3 05F -2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin
HETNAM   4 05F e
FORMUL      05F    C30 H38 N6 O1

RESIDUE   05G     46
CONECT      C13    3 C12  C14  C18
CONECT      C12    3 C13  C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  C09  O08
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  N01
CONECT      C05    3 C04  C06  O04
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C02  C06  S01
CONECT      C08    4 O04  H8   H9   H10
CONECT      C09    3 C10  C14  N02
CONECT      C14    3 C13  C09  C15
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  S02
CONECT      C18    3 C13  C17  H13
CONECT      N01    2 C04  N02
CONECT      N02    2 C09  N01
CONECT      O01    1 S01
CONECT      O02    2 S01  H15
CONECT      O03    1 S01
CONECT      O04    2 C05  C08
CONECT      O05    1 S02
CONECT      O06    1 S02
CONECT      O07    2 S02  H16
CONECT      O08    2 C10  H14
CONECT      S01    4 C07  O01  O02  O03
CONECT      S02    4 C17  O05  O06  O07
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 O08
CONECT      H15    1 O02
CONECT      H16    1 O07
END   
HET    05G             46
HETNAM     05G 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diaz
HETNAM   2 05G enyl]naphthalene-2-sulfonic acid
FORMUL      05G    C18 H16 N2 O8 S2

RESIDUE   05H     71
CONECT      C1     3 C71  N5'  O3
CONECT      C1'    4 C2'  N1   O4'  H1
CONECT      C11    4 C51  H2   H3   H4
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3'  H5   H6
CONECT      C21    3 N11  N31  O21
CONECT      C3     4 O2' C4'1  H7   H8
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C4     3 C5   N3   O4
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C41    3 C51  N31  O41
CONECT      C5     3 C4   C6   C7
CONECT      C5'    4 C4'  N5'  H11  H12
CONECT      C51    3 C11  C41  C61
CONECT      C6     3 C5   N1   H13
CONECT      C61    3 C51  N11  H14
CONECT      C7     4 C5   H15  H16  H17
CONECT      C71    4 C1  C3'1  H18  H19
CONECT      N1     3 C1'  C2   C6
CONECT      N11    3 C21  C61 C1'1
CONECT      N3     3 C2   C4   H20
CONECT      N31    3 C21  C41  H21
CONECT      N5'    3 C1   C5'  H22
CONECT      O2     1 C2
CONECT      O2'    2 C3  C2'1
CONECT      O21    1 C21
CONECT      O3     1 C1
CONECT      O3'    2 C3'  H23
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O41    1 C41
CONECT      O5'    2 P   C5'1
CONECT      OP1    2 P    H24
CONECT      OP2    2 P    H25
CONECT      P      3 O5'  OP1  OP2
CONECT     C1'1    4 N11 C2'1 O4'1  H26
CONECT     C2'1    4 O2' C1'1 C3'1  H27
CONECT     C3'1    4 C71 C2'1 C4'1  H28
CONECT     C4'1    4 C3  C3'1 C5'1 O4'1
CONECT     C5'1    4 O5' C4'1  H29  H30
CONECT     O4'1    2C1'1 C4'1
CONECT      H1     1 C1'
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C6
CONECT      H14    1 C61
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C71
CONECT      H19    1 C71
CONECT      H20    1 N3
CONECT      H21    1 N31
CONECT      H22    1 N5'
CONECT      H23    1 O3'
CONECT      H24    1 OP1
CONECT      H25    1 OP2
CONECT      H26    1C1'1
CONECT      H27    1C2'1
CONECT      H28    1C3'1
CONECT      H29    1C5'1
CONECT      H30    1C5'1
END   
HET    05H             71
HETNAM     05H [(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanyl
HETNAM   2 05H idene)pyrimidin-1-yl]-7-[2-[[(2~{R},3~{S},5~{R})-5-[5-m
HETNAM   3 05H ethyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-
HETNAM   4 05H oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dio
HETNAM   5 05H xabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphite
FORMUL      05H    C23 H30 N5 O12 P

RESIDUE   05I     75
CONECT      C4     3 C5   N3   CAK
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   OAL
CONECT      CAH    4 C5   CAI  H1   H2
CONECT      CAI    4 CAH  NAJ  H3   H4
CONECT      CAK    4 C4   NAJ  H5   H6
CONECT      CAM    4 CBD  OAL  H7   H8
CONECT      CAN    4 CAO  NAG  H9   H10
CONECT      CAO    4 CAN  CBK  NAP  H11
CONECT      CAQ    4 CAR  CBJ  NAP  H12
CONECT      CAR    4 CAQ  NAG  H13  H14
CONECT      CAS    3 CAT  CAX  NAJ
CONECT      CAT    3 CAS  CAU  H15
CONECT      CAU    3 CAT  CAV  H16
CONECT      CAV    3 CAU  CAW  H17
CONECT      CAW    3 CAV  CAX  CAY
CONECT      CAX    3 CAS  CAW  CBB
CONECT      CAY    3 CAW  CAZ  H18
CONECT      CAZ    3 CAY  CBA  H19
CONECT      CBA    3 CAZ  CBB  H20
CONECT      CBB    3 CAX  CBA  CBC
CONECT      CBC    4 CBB  H21  H22  H23
CONECT      CBD    4 CAM  CBH  NBE  H24
CONECT      CBF    4 CBG  NBE  H25  H26
CONECT      CBG    4 CBF  CBH  H27  H28
CONECT      CBH    4 CBD  CBG  H29  H30
CONECT      CBI    4 NBE  H31  H32  H33
CONECT      CBJ    4 CAQ  CBK  H34  H35
CONECT      CBK    4 CAO  CBJ  H36  H37
CONECT      NAG    3 C6   CAN  CAR
CONECT      NAJ    3 CAI  CAK  CAS
CONECT      NAP    3 CAO  CAQ  H38
CONECT      NBE    3 CBD  CBF  CBI
CONECT      OAL    2 C2   CAM
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAO
CONECT      H12    1 CAQ
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 CAV
CONECT      H18    1 CAY
CONECT      H19    1 CAZ
CONECT      H20    1 CBA
CONECT      H21    1 CBC
CONECT      H22    1 CBC
CONECT      H23    1 CBC
CONECT      H24    1 CBD
CONECT      H25    1 CBF
CONECT      H26    1 CBF
CONECT      H27    1 CBG
CONECT      H28    1 CBG
CONECT      H29    1 CBH
CONECT      H30    1 CBH
CONECT      H31    1 CBI
CONECT      H32    1 CBI
CONECT      H33    1 CBI
CONECT      H34    1 CBJ
CONECT      H35    1 CBJ
CONECT      H36    1 CBK
CONECT      H37    1 CBK
CONECT      H38    1 NAP
END   
HET    05I             75
HETNAM     05I 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(
HETNAM   2 05I 8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin
HETNAM   3 05I -2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin
HETNAM   4 05I e
FORMUL      05I    C30 H38 N6 O1

RESIDUE   05J     73
CONECT      N1     3 C6   C7   C2
CONECT      C5     4 C6   N4   H2   H3
CONECT      C6     4 N1   C5   H4   H5
CONECT      C7     4 N1   H6   H7   H8
CONECT      C8     3 C13  N4   C9
CONECT      C10    3 C9   C11  H9
CONECT      C13    3 C8   C12  H10
CONECT      C15    3 N14  N16  N20
CONECT      C17    3 N16  C18  N21
CONECT      C26    3 C25  C27  H11
CONECT      C28    3 N21  C29  N33
CONECT      C2     4 N1   C3   H12  H13
CONECT      C3     4 C2   N4   H14  H15
CONECT      N4     3 C5   C8   C3
CONECT      C9     3 C8   C10  H16
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C13  C11  H17
CONECT      N14    3 C15  C11  H18
CONECT      N16    2 C15  C17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C15  C19
CONECT      N21    3 C17  C28  N22
CONECT      N22    3 N21  C23  C25
CONECT      C23    3 C18  N22  O24
CONECT      O24    1 C23
CONECT      C25    4 C26  N22  H20  H21
CONECT      C27    3 C26  H22  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  N33  C36
CONECT      N33    2 C28  C32
CONECT      C34    4 C31  C35  H26  H1
CONECT      C35    4 C34  C36  H27  H34
CONECT      C36    4 C32  C35  C37  O39
CONECT      C37    4 C36  C38  H28  H29
CONECT      C38    4 C37  H30  H31  H32
CONECT      O39    2 C36  H33
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C26
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C12
CONECT      H18    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 O39
CONECT      H1     1 C34
CONECT      H34    1 C35
END   
HET    05J             73
HETNAM     05J 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]p
HETNAM   2 05J yridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(p
HETNAM   3 05J rop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-
HETNAM   4 05J 3-one
FORMUL      05J    C29 H34 N8 O2

RESIDUE   05K     69
CONECT      C1     3 C71  N5'  O3
CONECT      C1'    4 C2'  N1   O4'  H1
CONECT      C11    4 C51  H2   H3   H4
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3'  H5   H6
CONECT      C21    3 N11  N31  O21
CONECT      C3'    4 C2'  C4'  O3'  H7
CONECT      C4     3 C5   N3   O4
CONECT      C4'    4 C3'  C5'  O4'  H8
CONECT      C41    3 C51  N31  O41
CONECT      C5     3 C4   C6   C7
CONECT      C5'    4 C4'  N5'  H9   H10
CONECT      C51    3 C11  C41  C61
CONECT      C6     3 C5   N1   H11
CONECT      C61    3 C51  N11  H12
CONECT      C7     4 C5   H13  H14  H15
CONECT      C71    4 C1  C3'1  H16  H17
CONECT      N1     3 C1'  C2   C6
CONECT      N11    3 C21  C61 C1'1
CONECT      N3     3 C2   C4   H18
CONECT      N31    3 C21  C41  H19
CONECT      N5'    3 C1   C5'  H20
CONECT      O2     1 C2
CONECT      O21    1 C21
CONECT      O3     1 C1
CONECT      O3'    2 C3'  H21
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O41    1 C41
CONECT      O5'    2 P   C5'1
CONECT      OP1    2 P    H22
CONECT      OP2    2 P    H23
CONECT      P      3 O5'  OP1  OP2
CONECT     C1'1    4 N11 C2'1 O4'1  H24
CONECT     C2'1    4C1'1 C3'1  H25  H26
CONECT     C3'1    4 C71 C2'1 C4'1  H27
CONECT     C4'1    4C3'1 C5'1 O4'1  H28
CONECT     C5'1    4 O5' C4'1  H29  H30
CONECT     O4'1    2C1'1 C4'1
CONECT      H1     1 C1'
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 C6
CONECT      H12    1 C61
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C71
CONECT      H17    1 C71
CONECT      H18    1 N3
CONECT      H19    1 N31
CONECT      H20    1 N5'
CONECT      H21    1 O3'
CONECT      H22    1 OP1
CONECT      H23    1 OP2
CONECT      H24    1C1'1
CONECT      H25    1C2'1
CONECT      H26    1C2'1
CONECT      H27    1C3'1
CONECT      H28    1C4'1
CONECT      H29    1C5'1
CONECT      H30    1C5'1
END   
HET    05K             69
HETNAM     05K [(2~{S},3~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)
HETNAM   2 05K pyrimidin-1-yl]-3-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-
HETNAM   3 05K 2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan
HETNAM   4 05K -2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]me
HETNAM   5 05K thyl dihydrogen phosphite
FORMUL      05K    C22 H30 N5 O11 P

RESIDUE   05L     45
CONECT      SE     2 C1   C1'
CONECT      C1     4 SE   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 SE   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  C7'  H6' H6'A
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
END   
HET    05L             45
HETSYN     05L heptyl 1-seleno-beta-D-glucoside; heptyl 1-seleno-D-glu
HETSYN   2 05L coside; heptyl 1-seleno-glucoside
HETNAM     05L heptyl 1-seleno-beta-D-glucopyranoside
FORMUL      05L    C13 H26 O5 Se1

RESIDUE   05M     87
CONECT      C10    4 C05  H1   H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C21    4 P22  H6   H7   C6
CONECT      C24    3 C26  C30  P22
CONECT      C26    3 C24  C27  H9
CONECT      C28    3 C27  C29  H10
CONECT      C01    3 C02  C06  O11
CONECT      C02    3 C01  C03  O07
CONECT      C03    3 C02  C04  O08
CONECT      C04    3 C03  C05  O09
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  C12
CONECT      C12    4 C13  C06  H11  H12
CONECT      C14    4 C13  H13  H14  C1
CONECT      C23    3 C36  C40  P22
CONECT      C25    3 C31  C35  P22
CONECT      C27    3 C26  C28  H16
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C24  C29  H18
CONECT      C31    3 C25  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C25  C34  H23
CONECT      C36    3 C23  C37  H24
CONECT      C37    3 C36  C38  H25
CONECT      C38    3 C37  C39  H26
CONECT      C39    3 C38  C40  H27
CONECT      C40    3 C23  C39  H28
CONECT      C41    4 O07  H29  H30  H31
CONECT      C42    4 O08  H32  H33  H34
CONECT      O07    2 C02  C41
CONECT      O08    2 C03  C42
CONECT      O09    1 C04
CONECT      O11    1 C01
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C37
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C40
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C41
CONECT      H32    1 C42
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      C1     4 C14  C2   H15  H35
CONECT      C2     4 C1   C3   H36  H37
CONECT      C3     4 C2   C4   H38  H39
CONECT      C4     4 C3   C5   H40  H41
CONECT      C5     4 C4   C6   H42  H43
CONECT      C6     4 C21  C5   H44  H45
CONECT      H8     1 P22
CONECT      H15    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C2
CONECT      H37    1 C2
CONECT      H38    1 C3
CONECT      H39    1 C3
CONECT      H40    1 C4
CONECT      H41    1 C4
CONECT      H42    1 C5
CONECT      H43    1 C5
CONECT      H44    1 C6
CONECT      H45    1 C6
END   
HET    05M             87
HETNAM     05M 2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphan
HETNAM   2 05M yl)decyl]cyclohexa-2,5-diene-1,4-dione
FORMUL      05M    C37 H45 O4 P1

RESIDUE   05N     21
CONECT      N3     3 C19  C52  H2
CONECT      C19    4 N3   C20  C22  H15
CONECT      C20    4 C19  C21  C53  H16
CONECT      C21    4 C20  O9   C52  H17
CONECT      C22    3 C19  O2   O3
CONECT      O9     2 C21  H40
CONECT      C52    4 N3   C21  H41  H42
CONECT      C53    4 C20  H43  H44  H45
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H40    1 O9
CONECT      H41    1 C52
CONECT      H42    1 C52
CONECT      H43    1 C53
CONECT      H44    1 C53
CONECT      H45    1 C53
CONECT      H2     1 N3
CONECT      O2     2 C22  H11
CONECT      O3     1 C22
CONECT      H11    1 O2
END   
HET    05N             21
HETNAM     05N (3R,4R)-4-hydroxy-3-methyl-L-proline
FORMUL      05N    C6 H11 N1 O3

RESIDUE   05O     27
CONECT      N      3 CA   H    H2
CONECT      CD1    3 CE1  CG   H4
CONECT      CE1    3 CD1  CZ   H5
CONECT      CE2    3 CD2  CZ   H6
CONECT      CD2    3 CE2  CG   H7
CONECT      OH     2 CZ   CT
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   H9
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     3 CD1  CD2  CB
CONECT      CZ     3 CE1  CE2  OH
CONECT      CT     4 OH   F1   F2   F3
CONECT      F1     1 CT
CONECT      F2     1 CT
CONECT      F3     1 CT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H4     1 CD1
CONECT      H5     1 CE1
CONECT      H6     1 CE2
CONECT      H7     1 CD2
CONECT      H9     1 CA
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    05O             27
HETNAM     05O (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal
FORMUL      05O    C10 H10 F3 N1 O3

RESIDUE   05Q     27
CONECT      C6     3 C5   N1   O1
CONECT      C11    3 C10  C12  H1
CONECT      C15    3 C14  C10  H5
CONECT      C14    3 C15  C13  H4
CONECT      C2     3 N1   N3   CL1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C6   C4   N7
CONECT      C8     3 N9   N7   H6
CONECT      C9     4 C10  O1   H7   H8
CONECT      C10    3 C11  C15  C9
CONECT      C13    3 C14  C12  H3
CONECT      C12    3 C11  C13  H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C2   C4
CONECT      N9     2 C4   C8
CONECT      N7     3 C5   C8   H9
CONECT      O1     2 C6   C9
CONECT      CL1    1 C2
CONECT      H1     1 C11
CONECT      H5     1 C15
CONECT      H4     1 C14
CONECT      H3     1 C13
CONECT      H2     1 C12
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N7
END   
HET    05Q             27
HETSYN     05Q 2-chloranyl-6-phenylmethoxy-7H-purine
HETNAM     05Q 6-benzyloxo-2-chloropurine
FORMUL      05Q    C12 H9 Cl1 N4 O1

RESIDUE   05R     18
CONECT      CBE    3 OBF  CBG  OXT
CONECT      OBF    1 CBE
CONECT      CBG    4 CBE  CBH  HBG HBGA
CONECT      CBH    3 CBG  CBI  CBO
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CLL  CBM
CONECT      CLL    1 CBK
CONECT      CBM    3 CBK  CLN  CBO
CONECT      CLN    1 CBM
CONECT      CBO    3 CBH  CBM  HBO
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBO    1 CBO
CONECT      OXT    2 CBE  HXT
CONECT      HXT    1 OXT
END   
HET    05R             18
HETNAM     05R 2-(3,4-dichlorophenyl)ethanoic acid
FORMUL      05R    C8 H6 Cl2 O2

RESIDUE   05S     62
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  C23  H18
CONECT      C19    4 C18  N3   H19  H20
CONECT      N3     3 C19  C20  H21
CONECT      C20    4 N3   C21  H23  H24
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    4 C3   C21  H27  H28
CONECT      C23    4 C18  H29  H30  H31
CONECT      C24    3 C15  O2   N4
CONECT      O2     1 C24
CONECT      N4     3 C24  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N3
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 N4
CONECT      H33    1 N4
END   
HET    05S             62
HETNAM     05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16
HETNAM   2 05S ,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetrad
HETNAM   3 05S ecino[9,8-a]indole-9-carboxamide
FORMUL      05S    C24 H32 N4 O2

RESIDUE   05T     30
CONECT      CAA    4 CAB  CAJ  HAA HAAA
CONECT      CAB    4 CAA  NAC  CAG  HAB
CONECT      NAC    3 CAB  CAD HNAC
CONECT      CAD    3 NAC  NAE  NAF
CONECT      NAE    3 CAD HNAE HNAA
CONECT      NAF    2 CAD HNAF
CONECT      CAG    4 CAB  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  CAK  HAI
CONECT      CAJ    4 CAA  CAI  HAJ HAJA
CONECT      CAK    4 CAI  NAL  HAK HAKA
CONECT      NAL    3 CAK HNAL  H2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT     HNAF    1 NAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      H2     1 NAL
END   
HET    05T             30
HETNAM     05T 1-[4-(aminomethyl)cyclohexyl]guanidine
FORMUL      05T    C8 H18 N4

RESIDUE   05U     32
CONECT      N3     3 C11  H33  H2
CONECT      C11    4 N3   C12  C16  H34
CONECT      C12    4 C11  C13  H35  H36
CONECT      C13    4 C12  C15  C14  H37
CONECT      C15    4 C13  H38  H39  H40
CONECT      C14    4 C13  H41  H42  H43
CONECT      C16    4 C11  O6   C17  H44
CONECT      O6     2 C16  H45
CONECT      C17    4 C16  C23  C18  H46
CONECT      C23    4 C17  H47  H48  H49
CONECT      C18    4 C17  H50  H51  H52
CONECT      H33    1 N3
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C13
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C14
CONECT      H44    1 C16
CONECT      H45    1 O6
CONECT      H46    1 C17
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H49    1 C23
CONECT      H50    1 C18
CONECT      H51    1 C18
CONECT      H52    1 C18
CONECT      H2     1 N3
END   
HET    05U             32
HETNAM     05U (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol
FORMUL      05U    C9 H21 N1 O1

RESIDUE   05W     33
CONECT      N4     3 C16  H12  H2
CONECT      C16    4 N4   C25  C17  H13
CONECT      C25    4 C16  C26  H14  H15
CONECT      C26    4 C25  C28  C27  H16
CONECT      C28    4 C26  H17  H18  H19
CONECT      C27    4 C26  H20  H21  H22
CONECT      C17    4 C16  C22  O4   H23
CONECT      C22    4 C17  C23  C24  H24
CONECT      C23    4 C22  H25  H26  H27
CONECT      C24    4 C22  O7   H28  H29
CONECT      O7     2 C24  H30
CONECT      O4     2 C17  H31
CONECT      H12    1 N4
CONECT      H13    1 C16
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C17
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 O7
CONECT      H31    1 O4
CONECT      H2     1 N4
END   
HET    05W             33
HETNAM     05W (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
FORMUL      05W    C9 H21 N1 O2

RESIDUE   05X     45
CONECT      C10    3 C15  C8   N11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C17    3 N16  O18  C19
CONECT      C20    3 C21  C19  F27
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  F26
CONECT      C24    3 C19  C23  F25
CONECT      C1     4 N2   H4   H5   H6
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H8   H9
CONECT      C4     4 C3   C5   H10  H11
CONECT      C5     4 C4   C6   C8   H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 N2   C6   H15  H16
CONECT      C8     3 C10  C5   O9
CONECT      O9     1 C8
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  N16
CONECT      C14    3 C13  C15  H17
CONECT      N16    3 C17  C12  H18
CONECT      O18    1 C17
CONECT      C19    3 C17  C20  C24
CONECT      C23    3 C22  C24  H19
CONECT      F25    1 C24
CONECT      F26    1 C22
CONECT      F27    1 C20
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C14
CONECT      H18    1 N16
CONECT      H19    1 C23
END   
HET    05X             45
HETNAM     05X 2,4,6-tris(fluoranyl)-N-[6-(1-methylpiperidin-4-yl)carb
HETNAM   2 05X onylpyridin-2-yl]benzamide
FORMUL      05X    C19 H18 F3 N3 O2

RESIDUE   05Y     40
CONECT      C05    4 C06  H1   H2   H3
CONECT      C06    4 C05  C07  H4   H5
CONECT      C07    3 C06  N08  O26
CONECT      C09    3 N08  N10  N17
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  N17
CONECT      C18    4 C19  N17  H10  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C20    3 C19  C25  N21
CONECT      C22    3 C23  N21  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  H17
CONECT      N08    3 C07  C09  H18
CONECT      N10    2 C09  C11
CONECT      N17    3 C09  C16  C18
CONECT      N21    2 C20  C22
CONECT      O26    1 C07
CONECT      H1     1 C05
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 N08
END   
HET    05Y             40
HETNAM     05Y ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanam
HETNAM   2 05Y ide
FORMUL      05Y    C17 H18 N4 O1

RESIDUE   05Z     27
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C10  C14  H5
CONECT      C2     3 N1   N3   CL1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   S1
CONECT      C8     3 N7   N9   H6
CONECT      C9     4 C10  S1   H7   H8
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H9
CONECT      N9     2 C4   C8
CONECT      S1     2 C6   C9
CONECT      CL1    1 C2
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H6     1 C8
CONECT      H9     1 N7
END   
HET    05Z             27
HETSYN     05Z 2-chloranyl-6-phenylmethylsulfanyl-7H-purine
HETNAM     05Z 6-benzylthio-2-chloropurine
FORMUL      05Z    C12 H9 Cl1 N4 S1

RESIDUE   060     17
CONECT      C      4 S    H    HA   HB
CONECT      N      3 C2   HN   H3
CONECT      S      2 C    C1
CONECT      C1     4 S    C2   H1   H1A
CONECT      C2     4 N    C1   C13  H2
CONECT      O4     2 C13  HO4
CONECT      O5     1 C13
CONECT      C13    3 C2   O4   O5
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H3     1 N
END   
HET    060             17
HETNAM     060 S-methyl-D-cysteine
FORMUL      060    C4 H9 N1 O2 S1

RESIDUE   061     58
CONECT      N1     2 N2   C5
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   N4
CONECT      N4     3 N3   C5   HN4
CONECT      C5     3 N1   N4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C15  N19 H181 H182
CONECT      N19    3 C18  C20  C33
CONECT      C20    3 N19  C21  N25
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      N25    2 C20  C26
CONECT      C26    3 N25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O30  C31
CONECT      O30    2 C29  HOU
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C26  C31  C33
CONECT      C33    3 N19  C32  O34
CONECT      O34    1 C33
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HOU    1 O30
CONECT      H31    1 C31
END   
HET    061             58
HETSYN     061 L-159,061
HETNAM     061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y
HETNAM   2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE
FORMUL      061    C26 H24 N6 O2

RESIDUE   062     60
CONECT      N1     3 C2   C6   O60
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C10    3 C3   C11  C13
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C4   C11  O21  C22
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O21    2 C12  H21
CONECT      C22    3 C12  N23  O63
CONECT      N23    3 C22  C24  C27
CONECT      C24    4 N23  C25  C34  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N23  C26 H271 H272
CONECT      C34    3 C24  N36  O64
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  C41  C45
CONECT      C41    3 C38  C42  H41
CONECT      C42    3 C41  C43  CL1
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C38  C44  C53
CONECT      CL1    1 C42
CONECT      C53    4 C45  N54 H531 H532
CONECT      N54    3 C53 H541 H542
CONECT      O60    1 N1
CONECT      O63    1 C22
CONECT      O64    1 C34
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    062             60
HETNAM     062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET
HETNAM   2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE
FORMUL      062    C26 H25 Cl1 N4 O4

RESIDUE   063    145
CONECT      N1     3 C17  C18  H1
CONECT      N2     3 C28  C29  H3
CONECT      O3     1 C28
CONECT      N4     2 C29  C30
CONECT      S5     2 C29  C31
CONECT      O6     2 C23  C32
CONECT      O7     2 C24  C39
CONECT      F8     1 C36
CONECT      O9     2 C40  C41
CONECT      O10    1 C47
CONECT      O11    2 C47  H4
CONECT      O12    1 C50
CONECT      N13    3 C54  C55  H5
CONECT      N14    2 C55  C68
CONECT      N15    3 C55  C61  H6
CONECT      N16    3 C51  C75  H7
CONECT      C17    4 N1   C21  H8   H9
CONECT      C18    4 N1   C19  C26  C27
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  C25
CONECT      C21    4 C17  C20  H10  H11
CONECT      C22    3 C19  C23  H12
CONECT      C23    3 O6   C22  C24
CONECT      C24    3 O7   C23  C25
CONECT      C25    3 C20  C24  H13
CONECT      C26    4 C18  C28  H14  H15
CONECT      C27    4 C18  H16  H17  H18
CONECT      C28    3 N2   O3   C26
CONECT      C29    3 N2   N4   S5
CONECT      C30    3 N4   C31  H19
CONECT      C31    3 S5   C30  H20
CONECT      C32    3 O6   C33  C37
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C34  C36  C38
CONECT      C36    3 F8   C35  C37
CONECT      C37    3 C32  C36  H23
CONECT      C38    3 C35  C42  C46
CONECT      C39    4 O7   C40  H24  H25
CONECT      C40    4 O9   C39  H26  H27
CONECT      C41    4 O9   C48  H28  H29
CONECT      C42    3 C38  C43  H30
CONECT      C43    3 C42  C44  H31
CONECT      C44    3 C43  C45  C47
CONECT      C45    3 C44  C46  H32
CONECT      C46    3 C38  C45  H33
CONECT      C47    3 O10  O11  C44
CONECT      C48    4 C41  N49  H34  H35
CONECT      N49    3 C48  C50  H36
CONECT      C50    3 O12  N49  C51
CONECT      C51    4 N16  C50  C52  H37
CONECT      C52    4 C51  C53  H38  H39
CONECT      C53    4 C52  C54  H40  H41
CONECT      C54    4 N13  C53  H42  H43
CONECT      C55    3 N13  N14  N15
CONECT      O56    2 C57  C61
CONECT      C57    4 O56  C58  C59  C60
CONECT      C58    4 C57  H44  H45  H46
CONECT      C59    4 C57  H47  H48  H49
CONECT      C60    4 C57  H50  H51  H52
CONECT      C61    3 N15  O56  O62
CONECT      O62    1 C61
CONECT      O63    2 C64  C68
CONECT      C64    4 O63  C65  C66  C67
CONECT      C65    4 C64  H53  H54  H55
CONECT      C66    4 C64  H56  H57  H58
CONECT      C67    4 C64  H59  H60  H61
CONECT      C68    3 N14  O63  O69
CONECT      O69    1 C68
CONECT      O70    2 C71  C75
CONECT      C71    4 O70  C72  C73  C74
CONECT      C72    4 C71  H62  H63  H64
CONECT      C73    4 C71  H65  H66  H67
CONECT      C74    4 C71  H68  H69  H70
CONECT      C75    3 N16  O70  O76
CONECT      O76    1 C75
CONECT      H1     1 N1
CONECT      H3     1 N2
CONECT      H4     1 O11
CONECT      H5     1 N13
CONECT      H6     1 N15
CONECT      H7     1 N16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C37
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C43
CONECT      H32    1 C45
CONECT      H33    1 C46
CONECT      H34    1 C48
CONECT      H35    1 C48
CONECT      H36    1 N49
CONECT      H37    1 C51
CONECT      H38    1 C52
CONECT      H39    1 C52
CONECT      H40    1 C53
CONECT      H41    1 C53
CONECT      H42    1 C54
CONECT      H43    1 C54
CONECT      H44    1 C58
CONECT      H45    1 C58
CONECT      H46    1 C58
CONECT      H47    1 C59
CONECT      H48    1 C59
CONECT      H49    1 C59
CONECT      H50    1 C60
CONECT      H51    1 C60
CONECT      H52    1 C60
CONECT      H53    1 C65
CONECT      H54    1 C65
CONECT      H55    1 C65
CONECT      H56    1 C66
CONECT      H57    1 C66
CONECT      H58    1 C66
CONECT      H59    1 C67
CONECT      H60    1 C67
CONECT      H61    1 C67
CONECT      H62    1 C72
CONECT      H63    1 C72
CONECT      H64    1 C72
CONECT      H65    1 C73
CONECT      H66    1 C73
CONECT      H67    1 C73
CONECT      H68    1 C74
CONECT      H69    1 C74
CONECT      H70    1 C74
END   
HET    063            145
HETNAM     063 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)
HETNAM   2 063 carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}am
HETNAM   3 063 ino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-
HETNAM   4 063 yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}
HETNAM   5 063 -2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
FORMUL      063    C53 H69 F1 N8 O13 S1

RESIDUE   064     58
CONECT      C1     3 N4   C2   C3
CONECT      N4     2 C1   O9
CONECT      C5     3 C10  C2   O9
CONECT      C6     4 C2   O11  H6   H6A
CONECT      C7     3 C3   C12 CL13
CONECT      C8     3 C3   C14 CL15
CONECT      C10    4 C5   C16  C17  H10
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C17    4 C10  H17 H17A H17B
CONECT      C18    3 C20  C21  O11
CONECT      C19    3 C12  C14  H19
CONECT      C20    3 C18  C22  H20
CONECT      C21    3 C18  C23  H21
CONECT      C22    3 C20  C24 CL25
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C22  C23  C26
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C33  H32
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      O9     2 N4   C5
CONECT      O11    2 C6   C18
CONECT      C12    3 C7   C19  H12
CONECT     CL13    1 C7
CONECT      C14    3 C8   C19  H14
CONECT     CL15    1 C8
CONECT     CL25    1 C22
CONECT      C31    3 C29  C33  C34
CONECT      C33    3 C32  C31  H33
CONECT      C34    3 C31  O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34 HO36
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H33    1 C33
CONECT     HO36    1 O36
END   
HET    064             58
HETNAM     064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-meth
HETNAM   2 064 ylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic ac
HETNAM   3 064 id
FORMUL      064    C28 H22 Cl3 N1 O4

RESIDUE   065     76
CONECT      C2     3 O39  C3   C7
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  O41 H401 H402
CONECT      O41    2 C40  C3
CONECT      C3     3 C2   O41  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38 H321 H322
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H24    1 C24
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H20    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H4     1 C4
END   
HET    065             76
HETSYN     065 RL-98065; [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N
HETSYN   2 065 -[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METH
HETSYN   3 065 YLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMAT
HETSYN   4 065 E
HETNAM     065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HY
HETNAM   2 065 DROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-
HETNAM   3 065 1-PHENYLBUTAN-2-YLCARBAMATE
FORMUL      065    C28 H36 N2 O9 S

RESIDUE   066     63
CONECT      O5     1 C26
CONECT      C26    3 O5   N4   C8
CONECT      N4     3 C26  HN4 HN4A
CONECT      C8     3 C26  C9   C7
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C16  C11
CONECT      C16    3 C10  C15  C7
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  S    C13
CONECT      S      4 C14  O3   C17  O2
CONECT      O3     1 S
CONECT      C17    3 S    C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C23  C20
CONECT      C23    3 C21  N3   O4
CONECT      N3     3 C23  C25  C24
CONECT      C25    4 N3   H25 H25A H25B
CONECT      C24    4 N3   H24 H24A H24B
CONECT      O4     1 C23
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      O2     1 S
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C10  C13  C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C7     3 C8   C16  N1
CONECT      N1     3 C7   C6   HN1
CONECT      C6     3 N1   C27  C5
CONECT      C27    3 C6   C2   H27
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C27  C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN1    1 N1
CONECT      H27    1 C27
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    066             63
HETNAM     066 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxy
HETNAM   2 066 phenyl)amino]-8-methylquinoline-3-carboxamide
FORMUL      066    C27 H26 N4 O5 S1

RESIDUE   067     34
CONECT      NAA    2 NAB  CAF
CONECT      NAB    2 NAA  NAG
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      OAE    1 SAJ
CONECT      CAF    3 NAA  CAL  CAP
CONECT      NAG    3 NAB  CAH  CAL
CONECT      CAH    3 CAC  NAG  CAM
CONECT      CAI    3 CAD  SAJ  CAN
CONECT      SAJ    4 OAE  CAI  NAK  OAO
CONECT      NAK    3 SAJ HNAK HNAA
CONECT      CAL    3 CAF  NAG  HAL
CONECT      CAM    3 CAH  CAN  HAM
CONECT      CAN    3 CAI  CAM  HAN
CONECT      OAO    1 SAJ
CONECT      CAP    4 RU   CAF  CAQ  CAT
CONECT      CAQ    3 RU   CAP  CAR
CONECT      CAR    3 RU   CAQ  CAS
CONECT      CAS    3 RU   CAR  CAT
CONECT      CAT    3 RU   CAP  CAS
CONECT      CAU    4 RU   CAV  CAY  HAU
CONECT      CAV    3 RU   CAU  CAW
CONECT      CAW    3 RU   CAV  CAX
CONECT      CAX    3 RU   CAW  CAY
CONECT      CAY    3 RU   CAU  CAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAK    1 NAK
CONECT     HNAA    1 NAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
END   
HET    067             34
HETNAM     067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam
HETNAM   2 067 ide
FORMUL      067    C18 H8 N4 O2 Ru1 S1

RESIDUE   068     43
CONECT      C19    4 C1  H191 H192 H193
CONECT      C1     3 C19  O2   C14
CONECT      O2     1 C1
CONECT      C14    3 C1   C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C8
CONECT      C8     3 C11  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   O1   C17  H2
CONECT      O1     2 C2   H1
CONECT      C17    4 C2   C18 H171 H172
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT      H1     1 O1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 O19
END   
HET    068             43
HETNAM     068 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
FORMUL      068    C19 H20 O4

RESIDUE   069     18
CONECT      C3     3 O3   C2   C4
CONECT      O3     2 C3   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    C6
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    O2   H
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O2     2 N    HA
CONECT      H3     1 O3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H      1 N
CONECT      HA     1 O2
CONECT      H5     1 C5
END   
HET    069             18
HETNAM     069 N,3-DIHYDROXYBENZAMIDE
FORMUL      069    C7 H7 N1 O3

RESIDUE   06A     53
CONECT      C1     3 N1   N4   N
CONECT      C2     3 C3   N1   N3
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   N2   H1
CONECT      C5     4 C6   C9   N3   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C5   C8   H9   H10
CONECT      C10    4 C11  C18  N4   H11
CONECT      C11    3 C10  O1   N5
CONECT      C12    4 C13  N5   H12  H13
CONECT      C13    4 C12  C14  C15  C17
CONECT      C14    4 C13  N5   H14  H15
CONECT      C15    4 C13  C16  H16  H17
CONECT      C16    4 C15  C17  F    H18
CONECT      C17    4 C13  C16  H19  H20
CONECT      C18    4 C10  H21  H22  H23
CONECT      N1     2 C1   C2
CONECT      N2     2 C4   N3
CONECT      O1     1 C11
CONECT      F      1 C16
CONECT      N5     3 C11  C12  C14
CONECT      N4     3 C1   C10  H24
CONECT      N      3 C1   C    H25
CONECT      N3     3 C2   C5   N2
CONECT      C      3 C3   N    O
CONECT      O      1 C
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N4
CONECT      H25    1 N
END   
HET    06A             53
HETNAM     06A  1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]h
HETNAM   2 06A eptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyraz
HETNAM   3 06A olo[3,4-d]pyrimidin-4-one
FORMUL      06A    C19 H25 F1 N6 O2

RESIDUE   06B     23
CONECT      BR     1 C10
CONECT      C10    3 BR   C12  C9
CONECT      C12    3 C10  O13  C4
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  H1   H2   H3
CONECT      C4     3 C12  C2   C5
CONECT      C2     3 C4   O3   O1
CONECT      O3     2 C2   H4
CONECT      O1     1 C2
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C9   C5   H6
CONECT      C5     3 C4   C8   O6
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   H7   H8   H9
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 O3
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
END   
HET    06B             23
HETNAM     06B 3-bromo-2,6-dimethoxybenzoic acid
FORMUL      06B    C9 H9 Br1 O4

RESIDUE   06C      5
CONECT      C1     4 H    HA   HB   I1
CONECT      H      1 C1
CONECT      HA     1 C1
CONECT      HB     1 C1
CONECT      I1     1 C1
END   
HET    06C              5
HETSYN     06C Methyl iodine
HETNAM     06C Iodomethane
FORMUL      06C    C1 H3 I1

RESIDUE   06D     36
CONECT      C13    4 C14  C22  N12  H1
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H2
CONECT      C02    3 C03  N12  O01
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  H5   H6   H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C20  O18
CONECT      C19    4 O18  H9   H10  H11
CONECT      C20    3 C17  C21  H12
CONECT      C21    3 C14  C20  H13
CONECT      C22    4 C13  C23  H14  H15
CONECT      C23    4 C22  C24  H16  H17
CONECT      C24    4 C23  N12  H18  H19
CONECT      N12    3 C13  C02  C24
CONECT      O01    1 C02
CONECT      O18    2 C17  C19
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
END   
HET    06D             36
HETNAM     06D 1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-
HETNAM   2 06D one
FORMUL      06D    C14 H19 N1 O2

RESIDUE   06E     42
CONECT      C27    3 O1   C28  OXT
CONECT      O1     1 C27
CONECT      C28    4 C27  C29  H2   H3
CONECT      C29    4 C28  C30  H4   H5
CONECT      C30    4 C29  C31  H6   H7
CONECT      C31    4 C30  C32  H8   H9
CONECT      C32    4 C31  N17  H10  H11
CONECT      N17    3 C32  C33  H12
CONECT      C33    4 N17  C34  H14  H15
CONECT      C34    3 C33  N19  N18
CONECT      N19    2 C34  C36
CONECT      C36    3 N19  C42  C37
CONECT      C42    3 C36  N20  C38
CONECT      N20    2 C42  C41
CONECT      C41    3 N20  C40  H16
CONECT      C40    3 C41  BR   C39
CONECT      BR     1 C40
CONECT      C39    3 C40  C38  H17
CONECT      C38    3 C42  C39  S
CONECT      S      2 C38  C37
CONECT      C37    3 C36  S    C35
CONECT      C35    3 C37  O    N18
CONECT      O      1 C35
CONECT      N18    3 C34  C35  H18
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 N17
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C41
CONECT      H17    1 C39
CONECT      H18    1 N18
CONECT      OXT    2 C27  H1
CONECT      H1     1 OXT
END   
HET    06E             42
HETNAM     06E 6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatri
HETNAM   2 06E cyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4
HETNAM   3 06E -yl)methylamino]hexanoic acid
FORMUL      06E    C16 H17 Br1 N4 O3 S1

RESIDUE   06F     74
CONECT      CAA    4 CBC  HAA HAAA HAAB
CONECT      CAB    4 CBM  HAB HABA HABB
CONECT      CAC    4 CBM  HAC HACA HACB
CONECT      CAD    4 CBM  HAD HADA HADB
CONECT      OAE    1 CBA
CONECT      OAF    1 CBB
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CBD  HAH
CONECT      CAI    3 CAG  CBE  HAI
CONECT      CAJ    3 CAM  CBC  HAJ
CONECT      CAK    3 CAN  CBC  HAK
CONECT      CAL    3 CAO  CBF  HAL
CONECT      CAM    3 CAJ  CBG  HAM
CONECT      CAN    3 CAK  CBG  HAN
CONECT      CAO    3 CAL  CBK  HAO
CONECT      CAP    3 CBD  CBE  HAP
CONECT      CAQ    3 CBF  CBH  HAQ
CONECT      CAR    3 CBI  CBJ  HAR
CONECT      CAS    4 CAT  CAU  HAS HASA
CONECT      CAT    4 CAS  CAV  HAT HATA
CONECT      CAU    4 CAS  CBA  HAU HAUA
CONECT      CAV    4 CAT  CBH  HAV HAVA
CONECT      NAW    2 CBJ  NBL
CONECT      NAX    3 CBB  CBD HNAX
CONECT      NAY    3 CBB  CBI HNAY
CONECT      NAZ    3 CBE  CBF HNAZ
CONECT      CBA    3 OAE  CAU  CBK
CONECT      CBB    3 OAF  NAX  NAY
CONECT      CBC    3 CAA  CAJ  CAK
CONECT      CBD    3 CAH  CAP  NAX
CONECT      CBE    3 CAI  CAP  NAZ
CONECT      CBF    3 CAL  CAQ  NAZ
CONECT      CBG    3 CAM  CAN  NBL
CONECT      CBH    3 CAQ  CAV  CBK
CONECT      CBI    3 CAR  NAY  NBL
CONECT      CBJ    3 CAR  NAW  CBM
CONECT      CBK    3 CAO  CBA  CBH
CONECT      NBL    3 NAW  CBG  CBI
CONECT      CBM    4 CAB  CAC  CAD  CBJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
END   
HET    06F             74
HETNAM     06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{
HETNAM   2 06F 3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)am
HETNAM   3 06F ino]phenyl}urea
FORMUL      06F    C32 H35 N5 O2

RESIDUE   06H     64
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  C24  H18
CONECT      C19    3 C18  O2   N3
CONECT      O2     1 C19
CONECT      N3     3 C19  C20  C23
CONECT      C20    4 N3   C21  H19  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C3   C21  H23  H24
CONECT      C23    4 N3   H25  H26  H27
CONECT      C24    4 C18  H28  H29  H30
CONECT      C25    3 C15  O3   N4
CONECT      O3     1 C25
CONECT      N4     3 C25  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 N4
CONECT      H32    1 N4
END   
HET    06H             64
HETNAM     06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14
HETNAM   2 06H ,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclo
HETNAM   3 06H tetradecino[9,8-a]indole-9-carboxamide
FORMUL      06H    C25 H32 N4 O3

RESIDUE   06I     54
CONECT      C1     3 C2   N4   O1
CONECT      C2     3 C1   C14  C3
CONECT      N3     3 C18  C19  H19
CONECT      N4     3 C1   C20  C21
CONECT      C5     3 C6   C4   CL1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C13  O2
CONECT      C8     4 C9   O2   H4   H3
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  S1
CONECT      C11    4 C10  H7   H5   H6
CONECT      C12    3 N1   S1   H8
CONECT      C14    3 C2   C15  H10
CONECT      C15    3 C14  C20  C16
CONECT      C17    3 C16  N2   O3
CONECT      C18    3 N3   C16  H12
CONECT      C19    3 N3   N2   O4
CONECT      C20    3 N4   C15  H13
CONECT      C22    3 C23  C21  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  N5   H16
CONECT      C13    3 C7   C3   H9
CONECT      C16    3 C15  C17  C18
CONECT      C21    3 N4   C22  C25
CONECT      C25    3 C21  N5   H17
CONECT      C3     3 C2   C13  C4
CONECT      C4     3 C5   C3   H1
CONECT      N1     2 C9   C12
CONECT      N2     3 C17  C19  H11
CONECT      N5     2 C24  C25
CONECT      O1     1 C1
CONECT      O2     2 C7   C8
CONECT      O3     1 C17
CONECT      O4     1 C19
CONECT      S1     2 C10  C12
CONECT      CL1    1 C5
CONECT      H2     1 C6
CONECT      H4     1 C8
CONECT      H3     1 C8
CONECT      H7     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H8     1 C12
CONECT      H10    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H9     1 C13
CONECT      H17    1 C25
CONECT      H1     1 C4
CONECT      H11    1 N2
CONECT      H19    1 N3
END   
HET    06I             54
HETNAM     06I 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]ph
HETNAM   2 06I enyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,
HETNAM   3 06I 3H)-dione
FORMUL      06I    C25 H18 Cl1 N5 O4 S1

RESIDUE   06J     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C25
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  H18  H19
CONECT      C19    4 C18  C20  N3   H20
CONECT      C20    4 C19  C21  H21  H22
CONECT      C21    4 C20  C22  H23  H24
CONECT      C22    4 C21  N3   H25  H26
CONECT      N3     3 C19  C22  C23
CONECT      C23    4 N3   C24  H28  H29
CONECT      C24    4 C23  C25  H30  H31
CONECT      C25    4 C3   C24  H32  H33
CONECT      C26    3 C15  O2   N4
CONECT      O2     1 C26
CONECT      N4     3 C26  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 N4
CONECT      H35    1 N4
END   
HET    06J             66
HETNAM     06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,1
HETNAM   2 06J 7,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4
HETNAM   3 06J ][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxami
HETNAM   4 06J de
FORMUL      06J    C26 H34 N4 O2

RESIDUE   06K     13
CONECT      C2     3 N1   N3   CL1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   CL2
CONECT      C8     3 N7   N9   H1
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H2
CONECT      N9     2 C4   C8
CONECT      CL1    1 C2
CONECT      CL2    1 C6
CONECT      H1     1 C8
CONECT      H2     1 N7
END   
HET    06K             13
HETSYN     06K 2,6-dichloropurine
HETNAM     06K 2,6-bis(chloranyl)-7H-purine
FORMUL      06K    C5 H2 Cl2 N4

RESIDUE   06M     61
CONECT      C10    3 C09  C11  H1
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  N17
CONECT      C15    3 C14  C16  H2
CONECT      C20    4 C26  C19  C25  S21
CONECT      C26    4 C20  C25  H3   H4
CONECT      C28    3 C05  N29  H5
CONECT      C02    3 C03  N29  O01
CONECT      C03    3 C02  C04  N36
CONECT      C04    3 C03  C05  C34
CONECT      C05    3 C28  C04  C06
CONECT      C06    3 C05  C27  N07
CONECT      C08    3 C09  N07  N18
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  N12  H6
CONECT      C14    3 C13  C15  C09
CONECT      C16    3 C15  N17  H7
CONECT      C19    3 C20  C27  N18
CONECT      C23    4 S21  H8   H9   H10
CONECT      C25    4 C20  C26  H11  H12
CONECT      C27    3 C06  C19  H13
CONECT      C30    4 C31  N29  H14  H15
CONECT      C31    4 C30  C32  H16  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C32  H19  H20
CONECT      C34    3 C04  C35  H21
CONECT      C35    3 C34  N36  H22
CONECT      N07    2 C06  C08
CONECT      N17    3 C13  C16  H23
CONECT      N18    2 C08  C19
CONECT      N22    2 S21  H24
CONECT      N29    3 C28  C02  C30
CONECT      N36    3 C03  C35  H26
CONECT      O01    1 C02
CONECT      O24    1 S21
CONECT      S21    4 C20  C23  N22  O24
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C11
CONECT      H7     1 C16
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 N17
CONECT      H24    1 N22
CONECT      H26    1 N36
END   
HET    06M             61
HETNAM     06M 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]c
HETNAM   2 06M yclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-
HETNAM   3 06M 4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
FORMUL      06M    C26 H25 N7 O2 S1

RESIDUE   06N     33
CONECT      C7     3 C8   C1   N11
CONECT      C8     3 C7   N9   H1
CONECT      C1     3 C7   C6   C2
CONECT      C5     3 C6   C4   H2
CONECT      C6     3 C1   C5   H3
CONECT      C4     3 C5   C3   O19
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  S12
CONECT      N11    3 C7   C10  N14
CONECT      S12    2 C10  C13
CONECT      C13    3 S12  N14  N15
CONECT      N14    2 N11  C13
CONECT      N15    3 C13  C16  H6
CONECT      C16    4 N15  C17  H7   H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      O19    2 C4   H14
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 N15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 O19
END   
HET    06N             33
HETNAM     06N 4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]
HETNAM   2 06N phenol
FORMUL      06N    C13 H14 N4 O1 S1

RESIDUE   06O    183
CONECT      C14    4 C13  C15  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C10    4 C11  C09  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C20    4 C21  C19  H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  H19  H20  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C02    4 C03  CA2  O01  H26
CONECT      C03    4 C02  C05  O04  H27
CONECT      C05    4 C03  C24  O06  H28
CONECT      C07    3 C08  O06  O23
CONECT      C08    4 C07  C09  H29  H30
CONECT      C09    4 C10  C08  H31  H32
CONECT      C19    4 C20  C18  H33  H34
CONECT      C24    4 C05  C71  O25  H35
CONECT      C28    4 C29  O27  H36  H37
CONECT      C29    4 C28  C50  O30  H38
CONECT      C31    3 C32  O30  O49
CONECT      C32    4 C31  C33  H39  H40
CONECT      C33    4 C32  C34  H41  H42
CONECT      C34    4 C33  C35  H43  H44
CONECT      C35    4 C34  C36  H45  H46
CONECT      C36    4 C35  C37  H47  H48
CONECT      C37    4 C36  C38  H49  H50
CONECT      C38    4 C37  C39  H51  H52
CONECT      C39    3 C38  C40  H53
CONECT      C40    3 C39  C41  H54
CONECT      C41    3 C40  C42  H55
CONECT      C42    3 C41  C43  H56
CONECT      C43    4 C42  C44  H57  H58
CONECT      C44    4 C43  C45  H59  H60
CONECT      C45    4 C44  C46  H61  H62
CONECT      C46    4 C45  C47  H63  H64
CONECT      C47    4 C46  C48  H65  H66
CONECT      C48    4 C47  H67  H68  H69
CONECT      C50    4 C29  O51  H70  H71
CONECT      C52    3 C53  O51  O68
CONECT      C53    4 C52  C54  H72  H73
CONECT      C54    4 C53  C55  H74  H75
CONECT      C55    4 C54  C56  H76  H77
CONECT      C56    4 C55  C57  H78  H79
CONECT      C57    4 C56  C58  H80  H81
CONECT      C58    4 C57  C59  H82  H83
CONECT      C59    4 C58  C60  H84  H85
CONECT      C60    4 C59  C61  H86  H87
CONECT      C61    4 C60  C62  H88  H89
CONECT      C62    4 C61  C63  H90  H91
CONECT      C63    4 C62  C64  H92  H93
CONECT      C64    4 C63  C65  H94  H95
CONECT      C65    4 C64  C66  H96  H97
CONECT      C66    4 C65  C67  H98  H99
CONECT      C67    4 C66 H100 H101 H102
CONECT      C71    4 C24  CA2  O72 H103
CONECT      CA2    4 C02  C71  OA3 H104
CONECT      O01    2 C02 H105
CONECT      O04    2 C03 H106
CONECT      O06    2 C05  C07
CONECT      O23    1 C07
CONECT      O25    2 C24  P26
CONECT      O27    2 C28  P26
CONECT      O30    2 C29  C31
CONECT      O49    1 C31
CONECT      O51    2 C50  C52
CONECT      O68    1 C52
CONECT      O69    2 P26 H107
CONECT      O70    1 P26
CONECT      O72    2 C71 H108
CONECT      OA3    2 CA2 H109
CONECT      P26    4 O25  O27  O69  O70
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C02
CONECT      H27    1 C03
CONECT      H28    1 C05
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C24
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C38
CONECT      H52    1 C38
CONECT      H53    1 C39
CONECT      H54    1 C40
CONECT      H55    1 C41
CONECT      H56    1 C42
CONECT      H57    1 C43
CONECT      H58    1 C43
CONECT      H59    1 C44
CONECT      H60    1 C44
CONECT      H61    1 C45
CONECT      H62    1 C45
CONECT      H63    1 C46
CONECT      H64    1 C46
CONECT      H65    1 C47
CONECT      H66    1 C47
CONECT      H67    1 C48
CONECT      H68    1 C48
CONECT      H69    1 C48
CONECT      H70    1 C50
CONECT      H71    1 C50
CONECT      H72    1 C53
CONECT      H73    1 C53
CONECT      H74    1 C54
CONECT      H75    1 C54
CONECT      H76    1 C55
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C56
CONECT      H80    1 C57
CONECT      H81    1 C57
CONECT      H82    1 C58
CONECT      H83    1 C58
CONECT      H84    1 C59
CONECT      H85    1 C59
CONECT      H86    1 C60
CONECT      H87    1 C60
CONECT      H88    1 C61
CONECT      H89    1 C61
CONECT      H90    1 C62
CONECT      H91    1 C62
CONECT      H92    1 C63
CONECT      H93    1 C63
CONECT      H94    1 C64
CONECT      H95    1 C64
CONECT      H96    1 C65
CONECT      H97    1 C65
CONECT      H98    1 C66
CONECT      H99    1 C66
CONECT     H100    1 C67
CONECT     H101    1 C67
CONECT     H102    1 C67
CONECT     H103    1 C71
CONECT     H104    1 CA2
CONECT     H105    1 O01
CONECT     H106    1 O04
xxCONECT     H107    1 O69
CONECT     H108    1 O72
CONECT     H109    1 OA3
END   
HET    06O            183
HETNAM     06O [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S}
HETNAM   2 06O ,5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidan
HETNAM   3 06O yl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] 
HETNAM   4 06O (9~{Z},11~{Z})-octadeca-9,11-dienoate
FORMUL      06O    C59 H109 O14 P1

RESIDUE   06P     54
CONECT      N4     3 C3   HN4 HN4A
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H8
CONECT      C12    3 C1   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N6   C20  H21 H21A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  C27
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 N24  H25 H25A H25B
CONECT      C26    3 N24  C27  H26
CONECT      C27    3 C18  C26  H27
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    06P             54
HETNAM     06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-pr
HETNAM   2 06P olinamide
FORMUL      06P    C21 H27 N4 O2 1+

RESIDUE   06R     30
CONECT      FAA    1 CAB
CONECT      CAB    4 FAA  FAC  FAD  CAE
CONECT      FAC    1 CAB
CONECT      FAD    1 CAB
CONECT      CAE    3 CAB  CAF  CAJ
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAK    3 CAH  NAL  NAU
CONECT      NAL    2 CAK  CAM
CONECT      CAM    3 NAL  CAN  CAR
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAM  CAQ  CAS
CONECT      CAS    3 CAR  OAT  NAU
CONECT      OAT    1 CAS
CONECT      NAU    3 CAK  CAS HNAU
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HNAU    1 NAU
END   
HET    06R             30
HETNAM     06R 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
FORMUL      06R    C15 H9 F3 N2 O1

RESIDUE   06S     74
CONECT      O13    1 C12
CONECT      C12    3 O13  C10  N3
CONECT      C10    3 C12  N4   C11
CONECT      N4     2 C10  C14
CONECT      C14    3 N4   N1   H1
CONECT      N3     2 C12  C13
CONECT      C13    3 N3   N5   N2
CONECT      N5     3 C13  H2   H3
CONECT      N2     3 C13  C11  H4
CONECT      C11    3 C10  N2   N1
CONECT      N1     3 C14  C11  C5
CONECT      C5     4 N1   C6   O6   H5
CONECT      C6     4 C5   O8   C7   H6
CONECT      O8     2 C6   H7
CONECT      C7     4 C6   O9   C8   H8
CONECT      O9     2 C7   P2
CONECT      P2     4 O9   S2   O11  O12
CONECT      S2     2 P2   H9
CONECT      O11    1 P2
CONECT      O12    2 P2   H10
CONECT      O6     2 C5   C8
CONECT      C8     4 C7   O6   C9   H11
CONECT      C9     4 C8   O7   H12  H13
CONECT      O7     2 C9   P1
CONECT      P1     4 O7   O10  S1   O3
CONECT      O10    1 P1
CONECT      S1     2 P1   H14
CONECT      O3     2 P1   C2
CONECT      C2     4 O3   C3   C1   H15
CONECT      C3     4 C2   C4   O    H16
CONECT      C4     4 C3   O1   H17  H18
CONECT      O1     2 C4   P
CONECT      P      4 O1   S    O4   O5
CONECT      S      2 P    H19
CONECT      O4     2 P    H20
CONECT      O5     1 P
CONECT      O      2 C3   C
CONECT      C1     4 C2   O2   C    H21
CONECT      O2     2 C1   H22
CONECT      C      4 O    C1   N    H23
CONECT      N      3 C    C18  C16
CONECT      C18    3 N    O15  N6
CONECT      O15    1 C18
CONECT      C16    3 N    C15  H24
CONECT      C15    3 C16  C17  H25
CONECT      C17    3 C15  N6   O14
CONECT      N6     3 C18  C17  H26
CONECT      O14    1 C17
CONECT      H1     1 C14
CONECT      H2     1 N5
CONECT      H3     1 N5
CONECT      H4     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 O8
CONECT      H8     1 C7
CONECT      H9     1 S2
xxCONECT      H10    1 O12
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 S1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 S
xxCONECT      H20    1 O4
CONECT      H21    1 C1
CONECT      H22    1 O2
CONECT      H23    1 C
CONECT      H24    1 C16
CONECT      H25    1 C15
CONECT      H26    1 N6
END   
HET    06S             74
HETNAM     06S O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-
HETNAM   2 06S 9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro
HETNAM   3 06S pyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)meth
HETNAM   4 06S yl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}me
HETNAM   5 06S thyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-pho
HETNAM   6 06S sphorothioate
FORMUL      06S    C19 H26 N7 O16 P3 S3

RESIDUE   06T     75
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C28
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  C27  H18
CONECT      C19    4 C18  C20  C26  H19
CONECT      C20    4 C19  N3   H20  H21
CONECT      N3     3 C20  C21  C23
CONECT      C21    4 N3   C22  H22  H23
CONECT      C22    4 C3   C21  H24  H25
CONECT      C23    3 N3   O2   C24
CONECT      O2     1 C23
CONECT      C24    4 C23  C25  N4   H26
CONECT      C25    4 C24  H27  H28  H29
CONECT      N4     3 C24  H30  H31
CONECT      C26    4 C19  H33  H34  H35
CONECT      C27    4 C18  H36  H37  H38
CONECT      C28    3 C15  O3   N5
CONECT      O3     1 C28
CONECT      N5     3 C28  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 N4
CONECT      H31    1 N4
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 N5
CONECT      H40    1 N5
END   
HET    06T             75
HETNAM     06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,
HETNAM   2 06T 3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9
HETNAM   3 06T ]triazacyclotetradecino[1,2-a]indole-9-carboxamide
FORMUL      06T    C28 H39 N5 O3

RESIDUE   06U     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAH
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   NAJ
CONECT      CAA    3 CAU  CAY  HAA
CONECT      NAH    3 C2  HNAH HNAA
CONECT      CAI    4 C4   CAZ  HAI HAIA
CONECT      NAJ    3 C6  HNAJ HNAB
CONECT      CAK    2 C5   CAL
CONECT      CAL    2 CAK  CAM
CONECT      CAM    4 CAL  CAN  CAO  HAM
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    3 CAM  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  CAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      CAU    3 CAA  CAS  CAV
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  NAX  HAW
CONECT      NAX    2 CAW  CAY
CONECT      CAY    3 CAA  NAX  HAY
CONECT      CAZ    4 CAI  HAZ HAZA HAZB
CONECT      OBA    2 CAQ  CBB
CONECT      CBB    4 OBA  HBB HBBA HBBB
CONECT      HAA    1 CAA
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAB    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    06U             51
HETNAM     06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but
HETNAM   2 06U -1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      06U    C22 H23 N5 O1

RESIDUE   06V     55
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAH
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   NAJ
CONECT      CAA    4 NAU  CAY  HAA HAAA
CONECT      NAH    3 C2  HNAH HNAA
CONECT      CAI    4 C4   CAZ  HAI HAIA
CONECT      NAJ    3 C6  HNAJ HNAB
CONECT      CAK    2 C5   CAL
CONECT      CAL    2 CAK  CAM
CONECT      CAM    4 CAL  CAN  CAO  HAM
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    3 CAM  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  NAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      NAU    3 CAA  CAS  CAV
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  OAX  HAW HAWA
CONECT      OAX    2 CAW  CAY
CONECT      CAY    4 CAA  OAX  HAY HAYA
CONECT      CAZ    4 CAI  HAZ HAZA HAZB
CONECT      OBA    2 CAQ  CBB
CONECT      CBB    4 OBA  HBB HBBA HBBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAB    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    06V             55
HETNAM     06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]b
HETNAM   2 06V ut-1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      06V    C21 H27 N5 O2

RESIDUE   06W     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAH
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   NAJ
CONECT      CAA    3 CAU  CAY  HAA
CONECT      NAH    3 C2  HNAH HNAA
CONECT      CAI    4 C4   CAZ  HAI HAIA
CONECT      NAJ    3 C6  HNAJ HNAB
CONECT      CAK    2 C5   CAL
CONECT      CAL    2 CAK  CAM
CONECT      CAM    4 CAL  CAN  CAO  HAM
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    3 CAM  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  CAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      CAU    3 CAA  CAS  CAV
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  NAX  HAW
CONECT      NAX    2 CAW  CAY
CONECT      CAY    3 CAA  NAX  HAY
CONECT      CAZ    4 CAI  HAZ HAZA HAZB
CONECT      OBA    2 CAQ  CBB
CONECT      CBB    4 OBA  HBB HBBA HBBB
CONECT      HAA    1 CAA
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAB    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    06W             51
HETNAM     06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but
HETNAM   2 06W -1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      06W    C22 H23 N5 O1

RESIDUE   06X     53
CONECT     CLAG    1 CAZ
CONECT      CAZ    3CLAG  CAJ  CBA
CONECT      CAJ    3 CAZ  CAH  H1
CONECT      CAH    3 CAJ  CAI  H2
CONECT      CAI    3 CAH  CAK  H3
CONECT      CAK    3 CAI  CBA  H4
CONECT      CBA    3 CAZ  CAK  CBB
CONECT      CBB    4 CBA  CAY  CAX  H25
CONECT      CAY    3 CBB  CAV  CAW
CONECT      CAV    3 CAY  OAF  OAS
CONECT      OAF    1 CAV
CONECT      OAS    2 CAV  CAL
CONECT      CAL    4 OAS  CAA  H5   H6
CONECT      CAA    4 CAL  H7   H8   H9
CONECT      CAX    3 CBB  CAU  CAT
CONECT      CAU    3 CAX  OAE  OAQ
CONECT      OAE    1 CAU
CONECT      OAQ    2 CAU  CAB
CONECT      CAB    4 OAQ  H10  H11  H12
CONECT      CAT    3 CAX  CAC  NAP
CONECT      CAC    4 CAT  H13  H14  H15
CONECT      NAP    3 CAT  CAW  H26
CONECT      CAW    3 CAY  NAP  CAO
CONECT      CAO    4 CAW  OAR  H16  H17
CONECT      OAR    2 CAO  CAN
CONECT      CAN    4 OAR  CAM  H18  H19
CONECT      CAM    4 CAN  NAD  H20  H21
CONECT      NAD    3 CAM  H22  H23
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 NAD
CONECT      H23    1 NAD
CONECT      H25    1 CBB
CONECT      H26    1 NAP
END   
HET    06X             53
HETSYN     06X O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chloro
HETSYN   2 06X phenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
HETNAM     06X Amlodipine
FORMUL      06X    C20 H25 Cl1 N2 O5

RESIDUE   06Y     19
CONECT      C1     3 O1   C2   OXT
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H30  H31
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   H35
CONECT      C8     3 C3   C7   H36
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    06Y             19
HETNAM     06Y 2-phenoxyethanoic acid
FORMUL      06Y    C8 H8 O3

RESIDUE   06Z     34
CONECT      F      1 C18
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 F    C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    06Z             34
HETNAM     06Z {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(ph
HETNAM   2 06Z enyl)methanone
FORMUL      06Z    C16 H12 F1 N3 O1 S1

RESIDUE   070     42
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  C23
CONECT      C23    4 C24  O5   C22  H9
CONECT      C22    4 C23  O4   C14  H10
CONECT      O4     2 C22  H11
CONECT      C14    4 C22  C15  N2   H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C16  C20  H19
CONECT      N2     3 C14  H20  H21
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 O4
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 N2
CONECT      H21    1 N2
END   
HET    070             42
HETNAM     070 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)ox
HETNAM   2 070 iran-2-yl]propan-1-ol
FORMUL      070    C18 H21 N1 O2

RESIDUE   071     61
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N18
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 N3   C5   C10
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C5   C7   H8   H8A
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C6   C9   N11
CONECT      N11    3 C10  N12  C17
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    3 C13  N15  O16
CONECT      N15    3 C14 HN15 HN1A
CONECT      O16    1 C14
CONECT      C17    4 N11  H17 H17A H17B
CONECT      N18    3 C2   C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  O25
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H26 H26A H26B
CONECT      N30    3 C21  C31  C35
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C31  N33  H32 H32A
CONECT      N33    3 C32  C34  C36
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 N30  C34  H35 H35A
CONECT      C36    4 N33  H36 H36A H36B
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    071             61
HETNAM     071 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1
HETNAM   2 071 -methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-car
HETNAM   3 071 boxamide
FORMUL      071    C23 H28 N8 O2

RESIDUE   072     90
CONECT      S1B    2 C1B  C2A
CONECT      C1A    3 C1B  O1A  N3A
CONECT      C1B    4 S1B  C1A  C1C  H1B
CONECT      O1A    1 C1A
CONECT      C1C    4 C1B  C1D H1C1 H1C2
CONECT      C1D    3 C1C  O1D  N4A
CONECT      O1D    1 C1D
CONECT      C2A    4 S1B  C2B  N3A  H2A
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G H2H1 H2H2 H2H3
CONECT      N3A    3 C1A  C2A  C3B
CONECT      C3B    4 N3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    3 C3E  C3G  C3H
CONECT      C3G    3 C3F  C3I  H3G
CONECT      C3H    3 C3F  C3J  H3H
CONECT      C3I    3 C3G  C3K  H3I
CONECT      C3J    3 C3H  C3K  H3J
CONECT      C3K    3 C3I  C3J  C3L
CONECT      C3L    3 C3K  O3M  O3N
CONECT      O3M    2 C3L HOM3
CONECT      O3N    1 C3L
CONECT      N4A    3 C1D  C4B  C5B
CONECT      C4B    4 N4A  C4C H4B1 H4B2
CONECT      C4C    3 C4B  C4E  C4D
CONECT      C4E    3 C4C  C4G  H4E
CONECT      C4D    3 C4C  C4F  H4D
CONECT      C4G    3 C4E  C4H  H4G
CONECT      C4F    3 C4D  C4H  H4F
CONECT      C4H    3 C4G  C4F  H4H
CONECT      C5B    4 N4A  C5C H5B1 H5B2
CONECT      C5C    3 C5B  C5D  C5E
CONECT      C5D    3 C5C  C5F  H5D
CONECT      C5E    3 C5C  C5G  H5E
CONECT      C5F    3 C5D  C5H  H5F
CONECT      C5G    3 C5E  C5H  H5G
CONECT      C5H    3 C5F  C5G  H5H
CONECT      H1B    1 C1B
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT      H2A    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2H3    1 C2H
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT      H3G    1 C3G
CONECT      H3H    1 C3H
CONECT      H3I    1 C3I
CONECT      H3J    1 C3J
CONECT     HOM3    1 O3M
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H4E    1 C4E
CONECT      H4D    1 C4D
CONECT      H4G    1 C4G
CONECT      H4F    1 C4F
CONECT      H4H    1 C4H
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT      H5F    1 C5F
CONECT      H5G    1 C5G
CONECT      H5H    1 C5H
END   
HET    072             90
HETSYN     072 THIAZOLIDINONE; GW0072
HETNAM     072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX
HETNAM   2 072 O-5-THIAZOLIDINE
FORMUL      072    C37 H46 N2 O4 S1

RESIDUE   073     71
CONECT      O71    1 C65
CONECT      C65    3 O71  O66  C58
CONECT      O66    2 C65  C67
CONECT      C67    4 O66 H671 H672 H673
CONECT      C58    3 C65  C57  C59
CONECT      C57    3 C58  C56  H57
CONECT      C56    3 C57  C55  H56
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C55  H60
CONECT      C55    3 C56  C60  C11
CONECT      C11    4 C55  N12  C13  C37
CONECT      N12    3 C11  N23  C19
CONECT      N23    2 N12  N22
CONECT      N22    2 N23  C18
CONECT      C18    3 N22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 N12  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  H16
CONECT      C13    4 C11  C2  H131 H132
CONECT      C2     3 C13  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C28  C6
CONECT      C28    4 C5   F30  P31  F29
CONECT      F30    1 C28
CONECT      P31    4 C28  O34  O33  O32
CONECT      O34    2 P31  H34
CONECT      O33    1 P31
CONECT      O32    2 P31  H32
CONECT      F29    1 C28
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C37    4 C11  C38 H371 H372
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C43  H41
CONECT      C43    3 C41  C49  C45
CONECT      C49    3 C43  C48  H49
CONECT      C48    3 C49  C47  H48
CONECT      C47    3 C48  C46  H47
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C43  C46  H45
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT      H57    1 C57
CONECT      H56    1 C56
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H3     1 C3
CONECT      H4     1 C4
xxCONECT      H34    1 O34
xxCONECT      H32    1 O32
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H45    1 C45
END   
HET    073             71
HETNAM     073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX
HETNAM   2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)
HETNAM   3 073 METHYLPHOSPHONIC ACID
FORMUL      073    C32 H28 F2 N3 O5 P1

RESIDUE   074     58
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4  HN11
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   O2   C6   H51
CONECT      O2     2 C5  HO21
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8  HN21
CONECT      C8     4 N2   C13  C9   H81
CONECT      C13    3 C8   O4   N3
CONECT      O4     1 C13
CONECT      C9     4 C8   C11  C10  H91
CONECT      C11    4 C9   C12 H111 H112
CONECT      C10    4 C9  H101 H102 H103
CONECT      C12    4 C11 H121 H122 H123
CONECT      N3     3 C13  C17  C14
CONECT      C17    4 N3   C18  C16 H171
CONECT      C18    3 C17  O    OT
CONECT      O      1 C18
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 N3   C15 H141 H142
CONECT      OT     2 C18  HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HO21    1 O2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H171    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HXT    1 OT
END   
HET    074             58
HETSYN     074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY
HETSYN   2 074 L)-L-ISOLEUCYL-L-PROLINE]
HETNAM     074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL
HETNAM   2 074 INE
FORMUL      074    C18 H31 N3 O6

RESIDUE   075    101
CONECT      C      3 C1   N    H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N    H4
CONECT      C5     3 C2   C6   O
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C10  O    H91  H92
CONECT      C10    3 C9   O2   N1
CONECT      N      2 C    C4
CONECT      O      2 C5   C9
CONECT      O2     1 C10
CONECT      C12    3 O5   C21  N2
CONECT      O5     1 C12
CONECT      C21    4 C12  C11  N1   H21
CONECT      C11    4 C21  S   H111 H112
CONECT      S      4 C11  O8   C28  O6
CONECT      O8     1 S
CONECT      C28    4 S   H281 H282 H283
CONECT      O6     1 S
CONECT      N1     3 C10  C21  HN1
CONECT      C16    3 O3   C14  N3
CONECT      N2     3 C12  C13  HN2
CONECT      O3     1 C16
CONECT      C14    4 C16  C13  O1   H14
CONECT      C22    3 C15  C23  C27
CONECT      C15    4 C22  C13 H151 H152
CONECT      C25    3 C24  C26  H25
CONECT      C13    4 N2   C14  C15  H13
CONECT      O1     2 C14  HO1
CONECT      C23    3 C22  C24  H23
CONECT      C27    3 C22  C26  H27
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C27  H26
CONECT      C20    3 O4   C17  N4
CONECT      N3     3 C16  C17  C19
CONECT      O4     1 C20
CONECT      C17    4 C20  N3   C18  H17
CONECT      C18    4 C17  C29  C30  S1
CONECT      C19    4 N3   S1  H191 H192
CONECT      C29    4 C18 H291 H292 H293
CONECT      C30    4 C18 H301 H302 H303
CONECT      S1     2 C18  C19
CONECT      N4     3 C20  C31  HN4
CONECT      O7     2 C35  HO7
CONECT      C31    4 N4   C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O7   C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36 H391 H392
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    075            101
HETSYN     075 KNI-10075
HETNAM     075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-
HETNAM   2 075 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-
HETNAM   3 075 3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5
HETNAM   4 075 ,5-dimethyl-1,3-thiazolidine-4-carboxamide
FORMUL      075    C40 H45 N5 O9 S2

RESIDUE   076     74
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H30  H31
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   H35
CONECT      C8     3 C3   C7   H36
CONECT      N1     3 C1   C9   H29
CONECT      C9     4 N1   C13  C10  H21
CONECT      C13    3 C9   O3   N2
CONECT      O3     1 C13
CONECT      C10    4 C9   C11  C12  H22
CONECT      C11    4 C10  H26  H27  H28
CONECT      C12    4 C10  H23  H24  H25
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  C23
CONECT      C23    4 C24  O5   C22  H9
CONECT      C22    4 C23  O4   C14  H10
CONECT      O4     2 C22  H11
CONECT      C14    4 C22  C15  N2   H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C16  C20  H19
CONECT      N2     3 C13  C14  H20
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      H29    1 N1
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 O4
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 N2
END   
HET    076             74
HETNAM     076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydrox
HETNAM   2 076 y-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)b
HETNAM   3 076 utanamide
FORMUL      076    C31 H36 N2 O5

RESIDUE   077     38
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C2   C3   C8
CONECT      C8     3 C6   C10  C14
CONECT      O1     2 C20  HA
CONECT      C10    3 C8   C60  H10
CONECT      C11    3 C13  C14  H11
CONECT      C12    4 C20  C16 H121 H122
CONECT      C20    4 O1   C12  C17  H20
CONECT      C13    3 C11  C60  C16
CONECT      C14    3 C8   C11  H14
CONECT      C60    3 C10  C13  H60
CONECT      C16    4 C12  C13 H161 H162
CONECT      C17    4 C20  C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     1 C18
CONECT      O4     2 C18  HB
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      HA     1 O1
CONECT      H20    1 C20
CONECT      H60    1 C60
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HB     1 O4
END   
HET    077             38
HETNAM     077 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
FORMUL      077    C17 H18 O3

RESIDUE   078     46
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  H9
CONECT      C23    4 C24  N3   C22  H10
CONECT      N3     3 C23  H11  H12
CONECT      C22    4 C23  O4   C14  H14
CONECT      O4     2 C22  H15
CONECT      C14    4 C22  C15  N2   H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C16  C20  H23
CONECT      N2     3 C14  H24  H25
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 O5
CONECT      H10    1 C23
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 C22
CONECT      H15    1 O4
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 N2
CONECT      H25    1 N2
END   
HET    078             46
HETNAM     078 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-d
HETNAM   2 078 iol
FORMUL      078    C18 H24 N2 O2

RESIDUE   079     78
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H34  H35
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H36
CONECT      C5     3 C4   C6   H37
CONECT      C6     3 C5   C7   H38
CONECT      C7     3 C6   C8   H39
CONECT      C8     3 C3   C7   H40
CONECT      N1     3 C1   C9   H33
CONECT      C9     4 N1   C13  C10  H25
CONECT      C13    3 C9   O3   N2
CONECT      O3     1 C13
CONECT      C10    4 C9   C11  C12  H26
CONECT      C11    4 C10  H30  H31  H32
CONECT      C12    4 C10  H27  H28  H29
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  H9
CONECT      C23    4 C24  N3   C22  H10
CONECT      N3     3 C23  H11  H12
CONECT      C22    4 C23  O4   C14  H14
CONECT      O4     2 C22  H15
CONECT      C14    4 C22  C15  N2   H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C16  C20  H23
CONECT      N2     3 C13  C14  H24
CONECT      H34    1 C2
CONECT      H35    1 C2
CONECT      H36    1 C4
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C7
CONECT      H40    1 C8
CONECT      H33    1 N1
CONECT      H25    1 C9
CONECT      H26    1 C10
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 O5
CONECT      H10    1 C23
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 C22
CONECT      H15    1 O4
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 N2
END   
HET    079             78
HETNAM     079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenyl
HETNAM   2 079 hexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
FORMUL      079    C31 H39 N3 O5

RESIDUE   07B     32
CONECT      CBK    4 CAR  CBJ  OX0  HBK
CONECT      CAR    4 CBK  CBO HAR1 HAR2
CONECT      CBO    4 CAR  CBA  CBN  HBO
CONECT      CBA    3 CBO  OAE  OAT
CONECT      OAE    1 CBA
CONECT      OAT    2 CBA  CAB
CONECT      CAB    4 OAT HAB1 HAB2 HAB3
CONECT      CBN    4 CBO  CAZ  CAQ  HBN
CONECT      CAZ    3 CBN  OAD  OAS
CONECT      OAD    1 CAZ
CONECT      OAS    2 CAZ  CAA
CONECT      CAA    4 OAS HAA1 HAA2 HAA3
CONECT      CAQ    4 CBN  CBJ HAQ1 HAQ2
CONECT      CBJ    4 CBK  CAQ  OAV  HBJ
CONECT      OAV    2 CBJ  HAV
CONECT      OX0    2 CBK  HX0
CONECT      HBK    1 CBK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBJ    1 CBJ
CONECT      HX0    1 OX0
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAV    1 OAV
END   
HET    07B             32
HETNAM     07B dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dic
HETNAM   2 07B arboxylate
FORMUL      07B    C10 H16 O6

RESIDUE   07C     27
CONECT      N1     2 C6   C7
CONECT      C2     3 C3   N    H1
CONECT      N3     3 O1   O    C10
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   H3
CONECT      O1     1 N3
CONECT      O      1 N3
CONECT      C10    3 N3   C9   C11
CONECT      C9     3 C5   C10  C8
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 N1   C8   H5
CONECT      C11    3 C10  C3   N2
CONECT      C3     3 C2   C4   C11
CONECT      N      2 C2   C1
CONECT      N2     2 C11  C1
CONECT      C1     3 N    N2   S
CONECT      S      2 C1   C
CONECT      C      4 S    H6   H7   H8
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
END   
HET    07C             27
HETNAM     07C 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
FORMUL      07C    C12 H8 N4 O2 S1

RESIDUE   07D    130
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     4 C6   C3   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11  H9   H10
CONECT      C13    3 C15  C12  C14
CONECT      C15    4 C13  C16  H11  H12
CONECT      C17    3 C16  C18  H13
CONECT      C20    4 C18  H14  H15  H16
CONECT      C1     4 C2   O2A  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    3 C13  C11  H21
CONECT      C14    4 C13  H22  H23  H24
CONECT      C16    4 C15  C17  H25  H26
CONECT      C18    3 C17  C20  C19
CONECT      C19    4 C18  H27  H28  H29
CONECT      C2     3 C1   C3   H30
CONECT      C3     3 C4   C5   C2
CONECT      C9     4 C8   H31  H32  H33
CONECT      NB     3 C1B  C4B  MG
CONECT      ND     3 C1D  C4D  MG
CONECT      C1A    3 C2A  CHA  NA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 C2C  CHC  NC
CONECT      C1D    3 ND   C2D  CHD
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 C3A  CHB  NA
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 C3C  CHD  NC
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  H34  H35
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CAC    4 C3C  CBC  H36  H37
CONECT      CAD    3 C3D  CBD  OBD
CONECT      CBA    4 CAA  CGA  H38  H39
CONECT      CBB    4 CAB  H40  H41  H42
CONECT      CBC    4 CAC  H43  H44  H45
CONECT      CBD    4 CAD  CGD  CHA  H46
CONECT      CED    4 O2D  H47  H48  H49
CONECT      CGA    3 CBA  O1A  O2A
CONECT      CGD    3 CBD  O1D  O2D
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C1B  C4A  H50
CONECT      CHC    3 C1C  C4B  H51
CONECT      CHD    3 C1D  C4C  H52
CONECT      CMA    4 C3A  H53  H54  H55
CONECT      CMB    4 C2B  H56  H57  H58
CONECT      CMC    4 C2C  H59  H60  H61
CONECT      CMD    4 C2D  H62  H63  H64
CONECT      NA     3 C1A  C4A  MG
CONECT      NC     3 C1C  C4C  MG
CONECT      O1A    1 CGA
CONECT      O1D    1 CGD
CONECT      O2A    2 C1   CGA
CONECT      O2D    2 CED  CGD
CONECT      OBB    1 CAB
CONECT      OBD    1 CAD
CONECT      MG     4 NB   ND   NA   NC
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C2
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 C9
CONECT      H34    1 CAA
CONECT      H35    1 CAA
CONECT      H36    1 CAC
CONECT      H37    1 CAC
CONECT      H38    1 CBA
CONECT      H39    1 CBA
CONECT      H40    1 CBB
CONECT      H41    1 CBB
CONECT      H42    1 CBB
CONECT      H43    1 CBC
CONECT      H44    1 CBC
CONECT      H45    1 CBC
CONECT      H46    1 CBD
CONECT      H47    1 CED
CONECT      H48    1 CED
CONECT      H49    1 CED
CONECT      H50    1 CHB
CONECT      H51    1 CHC
CONECT      H52    1 CHD
CONECT      H53    1 CMA
CONECT      H54    1 CMA
CONECT      H55    1 CMA
CONECT      H56    1 CMB
CONECT      H57    1 CMB
CONECT      H58    1 CMB
CONECT      H59    1 CMC
CONECT      H60    1 CMC
CONECT      H61    1 CMC
CONECT      H62    1 CMD
CONECT      H63    1 CMD
CONECT      H64    1 CMD
END   
HET    07D            130
HETNAM     07D Trans-Geranyl BACTERIOCHLOROPHYLL A
FORMUL      07D    C55 H64 Mg1 N4 O6 2+

RESIDUE   07E     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2'  H10  H11
CONECT      C2'    4 C1'  C3'  H12  H13
CONECT      C3'    4 C2'  C4'  O'   H14
CONECT      C4'    4 C3'  H15  H16  H17
CONECT      O'     2 C3'  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H10    1 C1'
CONECT      H11    1 C1'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 C3'
CONECT      H15    1 C4'
CONECT      H16    1 C4'
CONECT      H17    1 C4'
CONECT      H18    1 O'
END   
HET    07E             33
HETSYN     07E (3S)-3-hydroxybutyl beta-D-xyloside; (3S)-3-hydroxybuty
HETSYN   2 07E l D-xyloside; (3S)-3-hydroxybutyl xyloside
HETNAM     07E (3S)-3-hydroxybutyl beta-D-xylopyranoside
FORMUL      07E    C9 H18 O6

RESIDUE   07F     54
CONECT      N1     2 C2   C3
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   F1   C9
CONECT      C10    4 N2   C11  H4   H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C12  C16  H8
CONECT      C20    4 C21  C19  H9   H10
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H11
CONECT      C24    3 C23  C25  H12
CONECT      C26    3 C21  C25  H13
CONECT      C1     4 C2   H14  H15  H16
CONECT      C2     3 N1   C1   C19
CONECT      C3     3 N1   C4   N2
CONECT      F1     1 C8
CONECT      C9     3 C4   C8   O1
CONECT      O1     2 C9   H17
CONECT      N2     3 C10  C3   C18
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C17  H21
CONECT      C18    3 N2   O2   C19
CONECT      O2     1 C18
CONECT      C19    3 C20  C2   C18
CONECT      C23    3 C22  C24  H22
CONECT      C25    3 C24  C26  H23
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 O1
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C23
CONECT      H23    1 C25
END   
HET    07F             54
HETNAM     07F 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phe
HETNAM   2 07F nylethyl)pyrimidin-4(3H)-one
FORMUL      07F    C26 H23 F1 N2 O2

RESIDUE   07G     54
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   F1   C5
CONECT      F1     1 C4
CONECT      C5     3 C4   F2   C6
CONECT      F2     1 C5
CONECT      C6     3 C5   C1   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C3   C1   C7
CONECT      C7     4 C2   N1   H4   H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     3 N1   O1   H6
CONECT      O1     1 C8
CONECT      C9     3 N1   C10  C11
CONECT      C10    3 C9   O2   N3
CONECT      O2     1 C10
CONECT      N3     3 C10  C20  H8
CONECT      C20    4 N3   C22  C23  C21
CONECT      C22    4 C20  H9   H10  H11
CONECT      C23    4 C20  H12  H13  H14
CONECT      C21    4 C20  H15  H16  H17
CONECT      C11    3 C9   C14  C12
CONECT      C14    3 C11  C15  C13
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C13  H20
CONECT      C13    3 C14  C18  N2
CONECT      N2     3 C13  C12  H21
CONECT      C12    3 C11  N2   C19
CONECT      C19    3 C12  O4   O3
CONECT      O4     2 C19  H22
CONECT      O3     1 C19
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H8     1 N3
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 N2
CONECT      H22    1 O4
END   
HET    07G             54
HETNAM     07G 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl
HETNAM   2 07G )-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
FORMUL      07G    C23 H21 Cl1 F2 N3 O4 1+

RESIDUE   07H     54
CONECT      C1     3 C4   C2   C3
CONECT      C4     3 C1   C8   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C6   H3
CONECT      C6     3 C10  C2   H4
CONECT      C2     3 C1   C6   O5
CONECT      O5     2 C2   C9
CONECT      C9     4 O5   C7   H5   H6
CONECT      C7     3 C9   C3   C26
CONECT      C3     3 C1   C7   H7
CONECT      C26    4 C7   N23  H8   H9
CONECT      N23    3 C26  C22  C24
CONECT      C22    4 N23  C21  H11  H12
CONECT      C21    4 C22  N19  H13  H14
CONECT      N19    3 C21  C25  C18
CONECT      C25    4 N19  C24  H15  H16
CONECT      C24    4 N23  C25  H17  H18
CONECT      C18    3 N19  O20  C14
CONECT      O20    1 C18
CONECT      C14    3 C18  C13  C16
CONECT      C13    3 C14  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C11    3 C12  C15  H21
CONECT      C15    3 C11  C16  C17
CONECT      C16    3 C14  C15  H22
CONECT      C17    3 C15  N27  C30
CONECT      N27    3 C17  N28  H23
CONECT      N28    2 N27  C29
CONECT      C29    3 N28  C30  H24
CONECT      C30    3 C17  C29  H25
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C3
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C13
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C16
CONECT      H23    1 N27
CONECT      H24    1 C29
CONECT      H25    1 C30
END   
HET    07H             54
HETNAM     07H [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazo
HETNAM   2 07H l-5-yl)phenyl]methanone
FORMUL      07H    C24 H24 N4 O2

RESIDUE   07I     70
CONECT      C1     4 C2   C5   C    H1
CONECT      O1     1 C16
CONECT      C2     4 C1   C3   H2   H3
CONECT      O2     2 C12  C16
CONECT      C3     4 C2   N    C4   H4
CONECT      C5     4 C1   C6   O    H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H9   H10  H11
CONECT      C10    3 C8   C11  H12
CONECT      N      3 C3   C19  H13
CONECT      C      4 C1   H14  H15  H16
CONECT      O      2 C5   C4
CONECT      C11    3 C10  C12  H17
CONECT      C12    4 O2   C11  C13  H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 O1   O2   C15
CONECT      C17    4 C14  H22  H23  H24
CONECT      C18    4 C4   H25  H26  H27
CONECT      C19    3 N    C20  O3
CONECT      C20    3 C19  C21  H28
CONECT      C21    3 C20  C22  H29
CONECT      C22    4 C21  C23  O4   H30
CONECT      C23    4 C22  H31  H32  H33
CONECT      C24    3 C25  O4   O5
CONECT      C25    4 C24  H34  H35  H36
CONECT      C4     4 C3   O    C18  H37
CONECT      O3     1 C19
CONECT      O4     2 C22  C24
CONECT      O5     1 C24
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 N
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H37    1 C4
END   
HET    07I             70
HETSYN     07I [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-met
HETSYN   2 07I hyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2
HETSYN   3 07I -yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-p
HETSYN   4 07I ent-3-en-2-yl] ethanoate; [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5
HETSYN   5 07I -dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,
HETSYN   6 07I 3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5
HETSYN   7 07I -oxopent-3-en-2-yl] acetate; 90123658
HETNAM     07I Spliceostatin E (form I)
FORMUL      07I    C26 H37 N1 O6

RESIDUE   07J     69
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N16
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   C14
CONECT      C5     3 C4   CL1  C7
CONECT      CL1    1 C5
CONECT      C7     3 C5   O8   C10
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H2   H3   H4
CONECT      C10    3 C7   C11  H5
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H6   H7   H8
CONECT      C14    3 C4   C11  CL2
CONECT      CL2    1 C14
CONECT      N16    3 C2   C17  C18
CONECT      C17    4 N16  H9   H10  H11
CONECT      C18    3 N16  C19  N23
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  N21  N24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  H13
CONECT      N23    2 C18  C22
CONECT      N24    3 C20  C25  H14
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  N31
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C25  C29  H18
CONECT      N31    3 C28  C32  C38
CONECT      C32    4 N31  C33  H19  H20
CONECT      C33    4 C32  N34  H21  H22
CONECT      N34    3 C33  C35  C37
CONECT      C35    4 N34  C36  H24  H25
CONECT      C36    4 C35  H26  H27  H28
CONECT      C37    4 N34  C38  H29  H30
CONECT      C38    4 N31  C37  H31  H32
CONECT      H1     1 N3
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 N24
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C38
END   
HET    07J             69
HETSYN     07J BGJ398
HETNAM     07J 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylp
HETNAM   2 07J iperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
FORMUL      07J    C26 H31 Cl2 N7 O3

RESIDUE   07K     22
CONECT      C10    3 C09  C11  H1
CONECT      C01    3 C02  C06  C11
CONECT      C02    3 C01  N03  C08
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  H4   H5
CONECT      C08    3 C02  C09  C12
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C01  H7
CONECT      C12    4 C08  H8   H9   H10
CONECT      H1     1 C10
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 N07
CONECT      H5     1 N07
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
END   
HET    07K             22
HETNAM     07K 8-methylquinolin-4-amine
FORMUL      07K    C10 H10 N2

RESIDUE   07L     18
CONECT      O11    1 C9
CONECT      C9     3 O11  C8   O10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C2   H2
CONECT      C2     3 C7   C3   C1
CONECT      O10    2 C9   C3
CONECT      C3     3 C2   O10  C4
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   O12  C6
CONECT      O12    2 C5   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 O12
CONECT      H5     1 C6
CONECT      H6     1 C1
END   
HET    07L             18
HETSYN     07L 7-hydroxycoumarin
HETNAM     07L 7-hydroxy-2H-chromen-2-one
FORMUL      07L    C9 H6 O3

RESIDUE   07M     35
CONECT      C1     3 C2   C17  C21
CONECT      C2     4 C1   S16  H1   H2
CONECT      C3     4 O4   C6   H3   H4
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C8   H5   H6
CONECT      C6     4 C3   C7   H7   H8
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   N10  S16
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  O15
CONECT      C12    3 C7   C11  C13
CONECT      C13    2 C12  N14
CONECT      N14    1 C13
CONECT      O15    2 C11  H9
CONECT      S16    2 C2   C9
CONECT      C17    3 C1   N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C1   C20  H12
CONECT      C22    2 C17  N23
CONECT      N23    1 C22
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H9     1 O15
END   
HET    07M             35
HETNAM     07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4
HETNAM   2 07M -dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
FORMUL      07M    C16 H12 N4 O2 S1

RESIDUE   07N     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C4
CONECT      C2     3 C1   C3   N6
CONECT      CL2    1 C3
CONECT      C3     3 C2   CL2  C4
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   HN6
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C13  C17  H11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16  C20
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C11  C16  F19  H17
CONECT      F19    1 C17
CONECT      C20    3 N15  N21  S24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  S24  C25
CONECT      S24    2 C20  C23
CONECT      C25    3 C23  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 HO27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     HO27    1 O27
CONECT      HN6    1 N6
END   
HET    07N             41
HETNAM     07N 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)ca
HETNAM   2 07N rbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-ca
HETNAM   3 07N rboxylic acid
FORMUL      07N    C15 H15 Cl2 F1 N4 O3 S1

RESIDUE   07O     32
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   CD
CONECT      CD     3 SG   OD   C1
CONECT      OD     1 CD
CONECT      C1     4 CD   C1A  C2   H7
CONECT      C1A    4 C1   H8   H9   H10
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C7   H14
CONECT      C7     3 C2   C6   H15
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1A
CONECT      H9     1 C1A
CONECT      H10    1 C1A
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    07O             32
HETNAM     07O S-[(2S)-2-phenylpropanoyl]-L-cysteine
FORMUL      07O    C12 H15 N1 O3 S1

RESIDUE   07P    171
CONECT      CCL    4 CCK  H1   H2   H3
CONECT      CCK    4 CCL  CCJ  H4   H5
CONECT      CCJ    4 CCK  CCI  H6   H7
CONECT      CCI    4 CCJ  CCH  H8   H9
CONECT      CCH    4 CCI  CCG  H10  H11
CONECT      CCG    4 CCH  CCF  H12  H13
CONECT      CCF    4 CCG  CCE  H14  H15
CONECT      CCE    4 CCF  CCD  H16  H17
CONECT      CCD    4 CCE  CCC  H18  H19
CONECT      CCC    4 CCD  CCB  H20  H21
CONECT      CCB    4 CCC  CCA  CBZ  H22
CONECT      CCA    4 CCB  CBZ  H23  H24
CONECT      CBZ    4 CCB  CCA  CBY  H25
CONECT      CBY    4 CBZ  CAH  H26  H27
CONECT      CAH    4 CBY  CAI  H28  H29
CONECT      CAI    4 CAH  CAJ  H30  H31
CONECT      CAJ    4 CAI  CAF  H32  H33
CONECT      CAF    4 CAJ  CAE  H34  H35
CONECT      CAE    4 CAF  CAD  H36  H37
CONECT      CAD    4 CAE  CAC  H38  H39
CONECT      CAC    4 CAD  OAG  CAB  H40
CONECT      OAG    2 CAC  H41
CONECT      CAB    4 CAC  CAA  NAW  H42
CONECT      CAA    4 CAB  O1   H43  H44
CONECT      O1     2 CAA  C1
CONECT      C1     4 O1   O5   C2   H45
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H46
CONECT      C6     4 C5   O6   H47  H48
CONECT      O6     2 C6   H49
CONECT      C4     4 C5   O4   C3   H50
CONECT      O4     2 C4   H51
CONECT      C3     4 C4   O3   C2   H52
CONECT      O3     2 C3   H53
CONECT      C2     4 C1   C3   O2   H54
CONECT      O2     2 C2   H55
CONECT      NAW    3 CAB  CAX  H56
CONECT      CAX    3 NAW  OAY  CAZ
CONECT      OAY    1 CAX
CONECT      CAZ    4 CAX  CBA  H57  H58
CONECT      CBA    4 CAZ  CBB  H59  H60
CONECT      CBB    4 CBA  CBC  H61  H62
CONECT      CBC    4 CBB  CBD  H63  H64
CONECT      CBD    4 CBC  CBE  H65  H66
CONECT      CBE    4 CBD  CBF  H67  H68
CONECT      CBF    4 CBE  CBG  H69  H70
CONECT      CBG    4 CBF  CBH  H71  H72
CONECT      CBH    4 CBG  CBI  H73  H74
CONECT      CBI    4 CBH  CBJ  H75  H76
CONECT      CBJ    4 CBI  CBK  H77  H78
CONECT      CBK    4 CBJ  CBL  H79  H80
CONECT      CBL    4 CBK  CBM  H81  H82
CONECT      CBM    4 CBL  CBN  H83  H84
CONECT      CBN    4 CBM  CBO  H85  H86
CONECT      CBO    4 CBN  CBP  H87  H88
CONECT      CBP    4 CBO  CBQ  H89  H90
CONECT      CBQ    4 CBP  CBR  H91  H92
CONECT      CBR    4 CBQ  CBS  H93  H94
CONECT      CBS    4 CBR  CBT  H95  H96
CONECT      CBT    4 CBS  CBU  H97  H98
CONECT      CBU    4 CBT  CBV  H99 H100
CONECT      CBV    4 CBU  CBW H101 H102
CONECT      CBW    4 CBV  CBX H103 H104
CONECT      CBX    4 CBW H105 H106 H107
CONECT      H1     1 CCL
CONECT      H2     1 CCL
CONECT      H3     1 CCL
CONECT      H4     1 CCK
CONECT      H5     1 CCK
CONECT      H6     1 CCJ
CONECT      H7     1 CCJ
CONECT      H8     1 CCI
CONECT      H9     1 CCI
CONECT      H10    1 CCH
CONECT      H11    1 CCH
CONECT      H12    1 CCG
CONECT      H13    1 CCG
CONECT      H14    1 CCF
CONECT      H15    1 CCF
CONECT      H16    1 CCE
CONECT      H17    1 CCE
CONECT      H18    1 CCD
CONECT      H19    1 CCD
CONECT      H20    1 CCC
CONECT      H21    1 CCC
CONECT      H22    1 CCB
CONECT      H23    1 CCA
CONECT      H24    1 CCA
CONECT      H25    1 CBZ
CONECT      H26    1 CBY
CONECT      H27    1 CBY
CONECT      H28    1 CAH
CONECT      H29    1 CAH
CONECT      H30    1 CAI
CONECT      H31    1 CAI
CONECT      H32    1 CAJ
CONECT      H33    1 CAJ
CONECT      H34    1 CAF
CONECT      H35    1 CAF
CONECT      H36    1 CAE
CONECT      H37    1 CAE
CONECT      H38    1 CAD
CONECT      H39    1 CAD
CONECT      H40    1 CAC
CONECT      H41    1 OAG
CONECT      H42    1 CAB
CONECT      H43    1 CAA
CONECT      H44    1 CAA
CONECT      H45    1 C1
CONECT      H46    1 C5
CONECT      H47    1 C6
CONECT      H48    1 C6
CONECT      H49    1 O6
CONECT      H50    1 C4
CONECT      H51    1 O4
CONECT      H52    1 C3
CONECT      H53    1 O3
CONECT      H54    1 C2
CONECT      H55    1 O2
CONECT      H56    1 NAW
CONECT      H57    1 CAZ
CONECT      H58    1 CAZ
CONECT      H59    1 CBA
CONECT      H60    1 CBA
CONECT      H61    1 CBB
CONECT      H62    1 CBB
CONECT      H63    1 CBC
CONECT      H64    1 CBC
CONECT      H65    1 CBD
CONECT      H66    1 CBD
CONECT      H67    1 CBE
CONECT      H68    1 CBE
CONECT      H69    1 CBF
CONECT      H70    1 CBF
CONECT      H71    1 CBG
CONECT      H72    1 CBG
CONECT      H73    1 CBH
CONECT      H74    1 CBH
CONECT      H75    1 CBI
CONECT      H76    1 CBI
CONECT      H77    1 CBJ
CONECT      H78    1 CBJ
CONECT      H79    1 CBK
CONECT      H80    1 CBK
CONECT      H81    1 CBL
CONECT      H82    1 CBL
CONECT      H83    1 CBM
CONECT      H84    1 CBM
CONECT      H85    1 CBN
CONECT      H86    1 CBN
CONECT      H87    1 CBO
CONECT      H88    1 CBO
CONECT      H89    1 CBP
CONECT      H90    1 CBP
CONECT      H91    1 CBQ
CONECT      H92    1 CBQ
CONECT      H93    1 CBR
CONECT      H94    1 CBR
CONECT      H95    1 CBS
CONECT      H96    1 CBS
CONECT      H97    1 CBT
CONECT      H98    1 CBT
CONECT      H99    1 CBU
CONECT     H100    1 CBU
CONECT     H101    1 CBV
CONECT     H102    1 CBV
CONECT     H103    1 CBW
CONECT     H104    1 CBW
CONECT     H105    1 CBX
CONECT     H106    1 CBX
CONECT     H107    1 CBX
END   
HET    07P            171
HETSYN     07P SMC124
HETNAM     07P N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-g
HETNAM   2 07P alactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide
FORMUL      07P    C55 H107 N1 O8

RESIDUE   07Q     43
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N14
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  C06  H2
CONECT      C05    4 C04  H3   H4   H5
CONECT      C06    3 C04  C07  C13
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H9   H10  H11
CONECT      C13    3 C06  C10  H12
CONECT      N14    3 C02  C15  H13
CONECT      C15    3 N14  N16  S25
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  N21  H15
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H16
CONECT      C23    3 C18  C22  H17
CONECT      C24    3 C17  S25  H18
CONECT      S25    2 C15  C24
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 N14
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
END   
HET    07Q             43
HETNAM     07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3
HETNAM   2 07Q -thiazol-2-yl)urea
FORMUL      07Q    C18 H18 N4 O2 S1

RESIDUE   07R     37
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N12
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  H2   H3
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H5
CONECT      C09    3 C07  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C05  C10  H8
CONECT      N12    3 C02  C13  H9
CONECT      C13    3 N12  N14  S23
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C22
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  N19  H11
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      C22    3 C15  S23  H14
CONECT      S23    2 C13  C22
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 O08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N12
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
END   
HET    07R             37
HETNAM     07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiaz
HETNAM   2 07R ol-2-yl)urea
FORMUL      07R    C16 H14 N4 O2 S1

RESIDUE   07S     60
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N6   H4
CONECT      N6     2 C1   C5
CONECT      C11    3 C4   S12  C15
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  N14  N16
CONECT      N14    2 C13  C15
CONECT      C15    3 C11  N14  H5
CONECT      N16    3 C13  C17  H6
CONECT      C17    3 N16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  N26
CONECT      C22    3 C17  C21  H9
CONECT      N26    3 C21  C27  C31
CONECT      C27    4 N26  C28  H10  H11
CONECT      C28    4 C27  N29  H12  H13
CONECT      N29    3 C28  C30  C40
CONECT      C30    4 N29  C31  H15  H16
CONECT      C31    4 N26  C30  H17  H18
CONECT      C40    4 N29  C41  H19  H20
CONECT      C41    3 C40  N44  O58
CONECT      N44    3 C41  C45  C49
CONECT      C45    4 N44  C46  H21  H22
CONECT      C46    4 C45  O47  H23  H24
CONECT      O47    2 C46  C48
CONECT      C48    4 O47  C49  H25  H26
CONECT      C49    4 N44  C48  H27  H28
CONECT      O58    1 C41
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C15
CONECT      H6     1 N16
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C46
CONECT      H24    1 C46
CONECT      H25    1 C48
CONECT      H26    1 C48
CONECT      H27    1 C49
CONECT      H28    1 C49
END   
HET    07S             60
HETNAM     07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiaz
HETNAM   2 07S ol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
FORMUL      07S    C23 H27 N7 O2 S1

RESIDUE   07T     41
CONECT      OAD    1 CAR
CONECT      CAR    3 OAD  CAV  NAX
CONECT      CAV    3 CAR  NAW  CAS
CONECT      NAW    3 CAV  CAA  CAT
CONECT      CAA    4 NAW  H1   H2   H3
CONECT      CAT    3 NAW  CAK  CAU
CONECT      CAK    3 CAT  CAQ  H4
CONECT      CAQ    3 CAK  SAY  SAN
CONECT      SAY    3 CAQ  CAB  OAE
CONECT      CAB    4 SAY  H5   H6   H7
CONECT      OAE    1 SAY
CONECT      SAN    2 CAQ  CAU
CONECT      CAU    3 CAT  SAN  CAS
CONECT      CAS    3 CAV  CAU  CAJ
CONECT      CAJ    3 CAS  NAM  H9
CONECT      NAM    2 CAJ  NAX
CONECT      NAX    3 CAR  NAM  CAL
CONECT      CAL    4 NAX  CAP  H10  H11
CONECT      CAP    3 CAL  CAI  CAH
CONECT      CAI    3 CAP  CAO  H12
CONECT      CAH    3 CAP  CAF  H13
CONECT      CAF    3 CAH  CAG  H14
CONECT      CAG    3 CAF  CAO  H15
CONECT      CAO    3 CAI  CAG  NAC
CONECT      NAC    3 CAO  H16  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H9     1 CAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAG
CONECT      H16    1 NAC
CONECT      H17    1 NAC
END   
HET    07T             41
HETNAM     07T 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro
HETNAM   2 07T -5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
FORMUL      07T    C17 H16 N4 O2 S2

RESIDUE   07U     41
CONECT      N1     3 C3   C18  H1
CONECT      C6     4 C10  C3   N7   C14
CONECT      C10    4 C6   H2   H3   H4
CONECT      C20    3 C21  N19  C32
CONECT      C21    3 C20  C23  H5
CONECT      C24    3 C23  N26  H6
CONECT      C3     4 N1   C6   H7   H8
CONECT      N7     3 C6   H9   H10
CONECT      C14    4 C6   H12  H13  H14
CONECT      C18    3 N1   N19  C31
CONECT      N19    2 C20  C18
CONECT      C23    3 C21  C24  C31
CONECT      N26    2 C24  C27
CONECT      C27    3 N26  C29  H15
CONECT      C29    3 C27  C31  H16
CONECT      C31    3 C18  C23  C29
CONECT      C32    3 C20  C33  C40
CONECT      C33    3 C32  C35  H17
CONECT      C35    3 C33  N37  H18
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C40  H19
CONECT      C40    3 C32  C38  H20
CONECT      H1     1 N1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N7
CONECT      H10    1 N7
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C40
END   
HET    07U             41
HETNAM     07U 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]p
HETNAM   2 07U ropane-1,2-diamine
FORMUL      07U    C17 H19 N5

RESIDUE   07V     25
CONECT      CAG    4 CAJ  CAK  H1   H2
CONECT      CAJ    3 CAG  OAD  CAI
CONECT      OAD    1 CAJ
CONECT      CAI    3 CAJ  CAC  CAE
CONECT      CAC    4 CAI  H3   H4   H5
CONECT      CAE    3 CAI  CAF  H6
CONECT      CAF    4 CAE  CAK  H7   H8
CONECT      CAK    4 CAG  CAF  CAH  H9
CONECT      CAH    3 CAK  CAB  CAA
CONECT      CAB    4 CAH  H10  H11  H12
CONECT      CAA    3 CAH  H13  H14
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAK
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAA
CONECT      H14    1 CAA
END   
HET    07V             25
HETSYN     07V R-carvone
HETNAM     07V (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
FORMUL      07V    C10 H14 O1

RESIDUE   07Y     32
CONECT      C1     4 C2   O4   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   C4   O3   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H6   H7
CONECT      O5     2 C5   H8
CONECT      C18    3 C19  C17  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  N11  C21
CONECT      N11    3 C20  O18  O17
CONECT      O18    1 N11
CONECT      O17    1 N11
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C17  H12
CONECT      C17    3 C18  C22  O1
CONECT      O1     2 C1   C17
CONECT      O3     2 C3   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 O3
END   
HET    07Y             32
HETNAM     07Y (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxola
HETNAM   2 07Y ne-3,4-diol
FORMUL      07Y    C11 H13 N1 O7

RESIDUE   07Z     36
CONECT      C1     3 N2   C17  C21
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   S7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   S7   C9
CONECT      S7     2 C3   C6
CONECT      N8     3 C5   HN8 HN8A
CONECT      C9     3 C6   C10  O16
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 C10  N14  H15
CONECT      O16    1 C9
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT      C22    3 C19  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22 HO24
CONECT      HN2    1 N2
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO24    1 O24
END   
HET    07Z             36
HETNAM     07Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a
HETNAM   2 07Z mino}benzoic acid
FORMUL      07Z    C16 H12 N4 O3 S1

RESIDUE   082     56
CONECT      C11    3 C10  C12  H1
CONECT      C10    3 C11  C13  H2
CONECT      C21    3 C20  C22  H3
CONECT      C2     3 C3   C1   H4
CONECT      C20    3 C21  C19  H5
CONECT      C22    3 C21  C17  H6
CONECT      C12    3 C11  C8   H7
CONECT      C13    3 C10  C7   H8
CONECT      C3     3 C2   C4   H9
CONECT      C18    3 C19  C17  H10
CONECT      C5     3 C6   C4   H11
CONECT      C1     3 C2   C6   C14
CONECT      C19    3 C20  C18  C23
CONECT      C17    3 C22  C18  C16
CONECT      C8     3 C12  C7   N1
CONECT      C7     3 C13  C8   N2
CONECT      C6     3 C5   C1   O2
CONECT      C4     3 C3   C5   O3
CONECT      C14    3 C1   N3   N1
CONECT      C24    3 C23  N4   O6
CONECT      C25    3 N4   O5   O4
CONECT      C9     3 N1   N2   O1
CONECT      C23    4 C19  C24  C26  O4
CONECT      C26    4 C23  H12  H13  H14
CONECT      C15    4 O3   H15  H16  H17
CONECT      C16    4 C17  N2   H18  H19
CONECT      N3     2 C14  O2
CONECT      N4     3 C24  C25  H20
CONECT      N1     3 C8   C14  C9
CONECT      N2     3 C7   C9   C16
CONECT      O6     1 C24
CONECT      O5     1 C25
CONECT      O1     1 C9
CONECT      O2     2 C6   N3
CONECT      O4     2 C25  C23
CONECT      O3     2 C4   C15
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C21
CONECT      H4     1 C2
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C18
CONECT      H11    1 C5
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 N4
END   
HET    082             56
HETNAM     082 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3
HETNAM   2 082 -dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1
HETNAM   3 082 ,3-oxazolidine-2,4-dione
FORMUL      082    C26 H20 N4 O6

RESIDUE   083     45
CONECT      N2     3 C7  H21N H22N
CONECT      C7     3 N2   C6   N3
CONECT      C6     3 C7   N1   N6
CONECT      N1     2 C6   C4
CONECT      C4     3 N1   C5   C3
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C3     3 C4   C2   H3
CONECT      N6     2 C6   C2
CONECT      C2     3 C3   N6   C1
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C21  N4
CONECT      C21    3 C8   C20  C16
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  C15
CONECT      C15    3 C16  C9   H15
CONECT      C9     3 C15  N4   C10
CONECT      N4     2 C8   C9
CONECT      C10    3 C9   N5   C11
CONECT      N5     2 C10  C14
CONECT      C14    3 N5   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    083             45
HETNAM     083 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimid
HETNAM   2 083 ine-2-carboximidamide
FORMUL      083    C21 H18 N6

RESIDUE   084     66
CONECT      C50    4 C49 H501 H502 H503
CONECT      C49    4 C50  N48  C54  H49
CONECT      N48    3 C49  C40  H48
CONECT      C40    3 N48  N39  N41
CONECT      N39    2 C40  C38
CONECT      C38    3 N39  C37  H38
CONECT      C37    3 C38  C12  H37
CONECT      C12    3 C37  N41  C1
CONECT      N41    2 C40  C12
CONECT      C1     3 C12  C5   N2
CONECT      C5     3 C1   N4   C11
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C10  N2
CONECT      C10    4 C3   C13  C17  H10
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C10  C16 H171 H172
CONECT      N2     3 C1   C3   C6
CONECT      C6     4 N2   H61  H62  H63
CONECT      C11    3 C5   C28  C32
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C28  C30  C44
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C11  C31  H32
CONECT      C44    4 C29  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      C54    3 C49  C60  C56
CONECT      C60    3 C54  C59  H60
CONECT      C59    3 C60  C58  H59
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C58  C56  H57
CONECT      C56    3 C54  C57  H56
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H49    1 C49
CONECT      H48    1 N48
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H58    1 C58
CONECT      H57    1 C57
CONECT      H56    1 C56
END   
HET    084             66
HETNAM     084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-
HETNAM   2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN
HETNAM   3 084 E
FORMUL      084    C28 H29 F3 N6

RESIDUE   085     45
CONECT      CAM    3 CAZ  CAW  H1
CONECT      CAZ    3 CAM  OAS  CAY
CONECT      OAS    2 CAZ  CAN
CONECT      CAN    4 OAS  OAR  H2   H17
CONECT      OAR    2 CAN  CAY
CONECT      CAY    3 CAZ  OAR  CAL
CONECT      CAL    3 CAY  CAK  H3
CONECT      CAK    3 CAL  CAW  H4
CONECT      CAW    3 CAM  CAK  CBB
CONECT      CBB    3 CAW  NAP  CBC
CONECT      NAP    3 CBB  CBA  H5
CONECT      CBA    3 NAP  CAV  NAQ
CONECT      CAV    3 CBA  CAJ  CAI
CONECT      CAJ    3 CAV  CAH  H6
CONECT      CAH    3 CAJ  CAU  H7
CONECT      CAI    3 CAV  CAG  H8
CONECT      CAG    3 CAI  CAU  H9
CONECT      CAU    3 CAH  CAG  CAT
CONECT      CAT    3 CAU  OAB  NAA
CONECT      OAB    1 CAT
CONECT      NAA    3 CAT  H10  H11
CONECT      NAQ    2 CBA  CBC
CONECT      CBC    3 CBB  NAQ  CAX
CONECT      CAX    3 CBC  CAF  NAO
CONECT      CAF    3 CAX  CAD  H13
CONECT      CAD    3 CAF  CAC  H14
CONECT      CAC    3 CAD  CAE  H15
CONECT      CAE    3 CAC  NAO  H16
CONECT      NAO    2 CAX  CAE
CONECT      H1     1 CAM
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 NAP
CONECT      H6     1 CAJ
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 NAA
CONECT      H11    1 NAA
CONECT      H13    1 CAF
CONECT      H14    1 CAD
CONECT      H15    1 CAC
CONECT      H16    1 CAE
CONECT      H17    1 CAN
END   
HET    085             45
HETSYN     085 SB431542
HETNAM     085 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazo
HETNAM   2 085 l-2-yl]benzamide
FORMUL      085    C22 H16 N4 O3

RESIDUE   087     45
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C21
CONECT      C2     3 C1   C3   N6
CONECT      CL2    1 C4
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 CL2  C3   C5
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   HN6
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C11  C15  H16 H16A
CONECT      C17    3 N14  C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 CL1  C20  N22
CONECT      N22    2 C17  C21
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 HN26 HN2A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      HN6    1 N6
END   
HET    087             45
HETNAM     087 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)c
HETNAM   2 087 arbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
FORMUL      087    C17 H18 Cl3 N5 O2

RESIDUE   088     61
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   O5   C8
CONECT      O5     2 C4   N6
CONECT      N6     2 O5   C7
CONECT      C7     3 N6   C8   C30
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C28
CONECT      N15    3 C14  C16  C26
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C21  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      C26    3 N15  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C14  C27  C29
CONECT      C29    3 C11  C28  H29
CONECT      C30    3 C7   C31  C36
CONECT      C31    3 C30 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C30  C35 CL37
CONECT     CL37    1 C36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     HO24    1 O24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    088             61
HETNAM     088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazo
HETNAM   2 088 l-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
FORMUL      088    C29 H24 Cl2 N2 O4

RESIDUE   08A     66
CONECT      N      2 CA   N2
CONECT      CA     3 N    CB   C2
CONECT      O      1 C21
CONECT      CB     3 CA   CG   C7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    4 CG   CE1  C11  H1
CONECT      CD2    3 CG   C3   H2
CONECT      CE1    4 CD1  CZ   H3   H4
CONECT      CZ     3 CE1  OH   O2
CONECT      OH     1 CZ
CONECT      C11    3 CD1  C12  C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H6
CONECT      C17    4 C15  H7   H8   H9
CONECT      C18    4 C14  C19  H10  H11
CONECT      C19    4 C18  N4   H12  H13
CONECT      C2     3 CA   C3   N1
CONECT      C20    4 C13  N4   H14  H15
CONECT      C21    3 O    C22  N4
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C22  C26  H20
CONECT      C28    4 C29  N1   H21  H22
CONECT      C29    4 C28  H23  H24  H25
CONECT      C3     3 CD2  C2   H26
CONECT      C7     4 CB   H27  H28  H29
CONECT      N1     3 C2   C28  N2
CONECT      N2     2 N    N1
CONECT      N4     3 C19  C20  C21
CONECT      O2     2 CZ   H30
CONECT      H1     1 CD1
CONECT      H2     1 CD2
CONECT      H3     1 CE1
CONECT      H4     1 CE1
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C3
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 O2
END   
HET    08A             66
HETNAM     08A (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydro
HETNAM   2 08A isoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5
HETNAM   3 08A -yl)propanoic acid
FORMUL      08A    C29 H30 N4 O3

RESIDUE   08B     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   BR
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   H5
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H6
CONECT      C11    4 N10  C12  C16  H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  N14  H10  H11
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H12  H13
CONECT      C16    4 C11  C15  H14  H15
CONECT      C17    3 N14  C18  N22
CONECT      C18    3 C17  C19  N23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  N22  H18
CONECT      N22    2 C17  C21
CONECT      N23    3 C18  O24  O25
CONECT      O24    1 N23
CONECT      O25    1 N23
CONECT      BR     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 N6
CONECT      H6     1 N10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
END   
HET    08B             43
HETNAM     08B 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-
HETNAM   2 08B yl]-1H-pyrrole-2-carboxamide
FORMUL      08B    C16 H18 Br1 N5 O3

RESIDUE   08C     31
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C8
CONECT      N1     3 C13  C6   H1
CONECT      C6     3 N1   C3   N
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C      3 C5   O    C1
CONECT      O      2 C    CAA
CONECT      C1     3 C    C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      N      2 C6   C7
CONECT      C7     3 N    C8   C12
CONECT      C8     3 C13  C7   C9
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      CAA    4 O   HAA1 HAA2 HAA3
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 C1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    08C             31
HETNAM     08C 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
FORMUL      08C    C15 H12 N2 O2

RESIDUE   08D     28
CONECT      O12    1 S10
CONECT      S10    4 O12  O11  C4   N13
CONECT      O11    1 S10
CONECT      C4     3 S10  C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C2   C6   N7
CONECT      N7     3 C1   H5   H6
CONECT      N13    3 S10  C15  H7
CONECT      C15    3 N13  N19  C16
CONECT      N19    2 C15  O18
CONECT      O18    2 N19  C17
CONECT      C17    3 O18  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C20    4 C17  H9   H10  H11
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 N7
CONECT      H7     1 N13
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
END   
HET    08D             28
HETSYN     08D 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;
HETSYN   2 08D  SMX; SMZ
HETNAM     08D Sulfamethoxazole
FORMUL      08D    C10 H11 N3 O3 S

RESIDUE   08E     43
CONECT      C10    3 C9   C5   H1
CONECT      C9     3 C10  C3   H2
CONECT      C21    3 C22  C20  H3
CONECT      C2     3 C4   C3   H4
CONECT      C25    3 C20  C24  H5
CONECT      C22    3 C21  N23  H6
CONECT      C4     3 C2   C8   C5
CONECT      C8     3 C4   C7   C1
CONECT      C20    3 C21  C25  C12
CONECT      C5     3 C10  C4   N6
CONECT      C3     3 C9   C2   CL2
CONECT      C7     3 C8   C11  N6
CONECT      C24    3 C25  N23  N27
CONECT      C18    3 C17  C19  H7
CONECT      C17    3 C18  C1   H8
CONECT      C19    3 C18  N16  H9
CONECT      C1     3 C8   C17  C15
CONECT      C15    3 C1   N16  O28
CONECT      C11    3 C7   O13  O14
CONECT      C12    4 C20  N6   H11  H12
CONECT      N23    2 C22  C24
CONECT      N6     3 C5   C7   C12
CONECT      N16    3 C19  C15  H10
CONECT      N27    3 C24  H13  H14
CONECT      O28    1 C15
CONECT      O13    1 C11
CONECT      O14    2 C11  H15
CONECT      CL2    1 C3
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C21
CONECT      H4     1 C2
CONECT      H5     1 C25
CONECT      H6     1 C22
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N27
CONECT      H14    1 N27
CONECT      H15    1 O14
CONECT      H10    1 N16
END   
HET    08E             43
HETNAM     08E 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-d
HETNAM   2 08E ihydropyridin-3-yl)-1H-indole-2-carboxylic acid
FORMUL      08E    C20 H15 Cl1 N4 O3

RESIDUE   08F     65
CONECT      S1     4 O1   O2   N6   C27
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S2     4 O3   O4   N3   C16
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C1     3 C7   C12  C15
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C8   CL1
CONECT      C4     3 C2   C5   C7
CONECT      C5     3 C4   N1   C9
CONECT      N1     3 C5   C6   C11
CONECT      C6     3 N1   C7   C10
CONECT      C7     3 C1   C4   C6
CONECT      C8     3 C3   C9   H3
CONECT      C9     3 C5   C8   H4
CONECT      C10    3 C6   O5   N3
CONECT      C11    4 N1   C17  H5   H6
CONECT      O5     1 C10
CONECT      C12    3 C1   N2   O6
CONECT      N2     3 C12  C13  H1
CONECT      C13    3 N2   C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C1   C14  H9
CONECT      O6     1 C12
CONECT      N3     3 S2   C10  H10
CONECT      C16    3 S2   C22  C26
CONECT      C17    3 C11  C18  C21
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  N4   H12
CONECT      N4     2 C19  C20
CONECT      C20    3 N4   C21  N5
CONECT      C21    3 C17  C20  H13
CONECT      N5     3 C20  H14  H15
CONECT      CL1    1 C3
CONECT      C22    3 C16  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  N6
CONECT      C26    3 C16  C25  H19
CONECT      N6     3 S1   C25  H20
CONECT      C27    4 S1   H21  H22  H23
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 N3
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 N5
CONECT      H15    1 N5
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 N6
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H1     1 N2
END   
HET    08F             65
HETNAM     08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methyl
HETNAM   2 08F sulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyr
HETNAM   3 08F idin-3-yl)-1H-indole-2-carboxamide
FORMUL      08F    C27 H23 Cl1 N6 O6 S2

RESIDUE   08G     40
CONECT      C12    3 C13  N11  H1
CONECT      C13    3 C12  C14  C09
CONECT      C14    3 C13  C15  N17
CONECT      C15    4 C14  O16  H2   H3
CONECT      C19    3 C20  C18  H4
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C18  N03  H11
CONECT      C04    3 N03  N06  O05
CONECT      C07    3 C08  N06  N17
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C13  C08  N10
CONECT      C18    3 C19  C02  C23
CONECT      C23    3 C22  C18  H13
CONECT      N03    3 C02  C04  H14
CONECT      N06    3 C04  C07  H15
CONECT      N10    3 C09  N11  H16
CONECT      N11    2 C12  N10
CONECT      N17    2 C14  C07
CONECT      O05    1 C04
CONECT      O16    2 C15  H17
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C08
CONECT      H13    1 C23
CONECT      H14    1 N03
CONECT      H15    1 N06
CONECT      H16    1 N10
CONECT      H17    1 O16
END   
HET    08G             40
HETNAM     08G 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-
HETNAM   2 08G [(1S)-1-phenylethyl]urea
FORMUL      08G    C16 H17 N5 O2

RESIDUE   08H     35
CONECT      CAS    3 CAJ  CAU  CAO
CONECT      CAJ    3 CAS  CAP  H1
CONECT      CAP    3 CAJ CLAB  CAH
CONECT     CLAB    1 CAP
CONECT      CAH    3 CAP  CAI  H2
CONECT      CAI    3 CAH  CAU  H3
CONECT      CAU    3 CAS  CAI  NAV
CONECT      NAV    3 CAU  CAR  CAT
CONECT      CAR    3 NAV  CAA  NAM
CONECT      CAA    4 CAR  H4   H5   H6
CONECT      NAM    2 CAR  NAN
CONECT      NAN    2 NAM  CAT
CONECT      CAT    3 NAV  NAN  CAK
CONECT      CAK    4 CAT  NAL  H7   H8
CONECT      NAL    2 CAK  CAO
CONECT      CAO    3 CAS  NAL  CAQ
CONECT      CAQ    3 CAO  CAF  CAG
CONECT      CAF    3 CAQ  CAD  H12
CONECT      CAD    3 CAF  CAC  H13
CONECT      CAC    3 CAD  CAE  H14
CONECT      CAE    3 CAC  CAG  H15
CONECT      CAG    3 CAQ  CAE  H16
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H12    1 CAF
CONECT      H13    1 CAD
CONECT      H14    1 CAC
CONECT      H15    1 CAE
CONECT      H16    1 CAG
END   
HET    08H             35
HETSYN     08H ALPRAZOLAM
HETNAM     08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,
HETNAM   2 08H 4]benzodiazepine
FORMUL      08H    C17 H13 Cl1 N4

RESIDUE   08I    131
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     4 C3   C6   H4   H5
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11  H7   H8
CONECT      C1     4 C2   O2A  H9   H10
CONECT      C3     3 C4   C5   C2
CONECT      C11    4 C10  C12  H11  H12
CONECT      C9     4 C8   H13  H14  H15
CONECT      NB     2 C1B  C4B
CONECT      ND     2 C1D  C4D
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H17  H18  H19
CONECT      C15    4 C13  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H25  H26  H27
CONECT      C1A    3 C2A  CHA  NA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 C2C  CHC  NC
CONECT      C1D    3 ND   C2D  CHD
CONECT      C2     3 C1   C3   H28
CONECT      C20    4 C18  H29  H30  H31
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 C3A  CHB  NA
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 C3C  CHD  NC
CONECT      C4D    3 ND   C3D  CHA
CONECT      C6     4 C5   C7   H32  H33
CONECT      CAA    4 C2A  CBA  H34  H35
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CAC    4 C3C  CBC  H36  H37
CONECT      CAD    3 C3D  CBD  OBD
CONECT      CBA    4 CAA  CGA  H38  H39
CONECT      CBB    4 CAB  H40  H41  H42
CONECT      CBC    4 CAC  H43  H44  H45
CONECT      CBD    4 CAD  CGD  CHA  H46
CONECT      CED    4 O2D  H47  H48  H49
CONECT      CGA    3 CBA  O1A  O2A
CONECT      CGD    3 CBD  O1D  O2D
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C1B  C4A  H50
CONECT      CHC    3 C1C  C4B  H51
CONECT      CHD    3 C1D  C4C  H52
CONECT      CMA    4 C3A  H53  H54  H55
CONECT      CMB    4 C2B  H56  H57  H58
CONECT      CMC    4 C2C  H59  H60  H61
CONECT      CMD    4 C2D  H62  H63  H64
CONECT      NA     3 C1A  C4A  H65
CONECT      NC     3 C1C  C4C  H66
CONECT      O1A    1 CGA
CONECT      O1D    1 CGD
CONECT      O2A    2 C1   CGA
CONECT      O2D    2 CED  CGD
CONECT      OBB    1 CAB
CONECT      OBD    1 CAD
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C2
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H34    1 CAA
CONECT      H35    1 CAA
CONECT      H36    1 CAC
CONECT      H37    1 CAC
CONECT      H38    1 CBA
CONECT      H39    1 CBA
CONECT      H40    1 CBB
CONECT      H41    1 CBB
CONECT      H42    1 CBB
CONECT      H43    1 CBC
CONECT      H44    1 CBC
CONECT      H45    1 CBC
CONECT      H46    1 CBD
CONECT      H47    1 CED
CONECT      H48    1 CED
CONECT      H49    1 CED
CONECT      H50    1 CHB
CONECT      H51    1 CHC
CONECT      H52    1 CHD
CONECT      H53    1 CMA
CONECT      H54    1 CMA
CONECT      H55    1 CMA
CONECT      H56    1 CMB
CONECT      H57    1 CMB
CONECT      H58    1 CMB
CONECT      H59    1 CMC
CONECT      H60    1 CMC
CONECT      H61    1 CMC
CONECT      H62    1 CMD
CONECT      H63    1 CMD
CONECT      H64    1 CMD
CONECT      H65    1 NA
CONECT      H66    1 NC
END   
HET    08I            131
HETNAM     08I Trans-Geranyl BACTERIOPHEOPHYTIN A
FORMUL      08I    C55 H66 N4 O6

RESIDUE   08J     36
CONECT      CAU    3 CAK  CAV  CAO
CONECT      CAK    3 CAU  CAP  H1
CONECT      CAP    3 CAK CLAC  CAH
CONECT     CLAC    1 CAP
CONECT      CAH    3 CAP  CAI  H2
CONECT      CAI    3 CAH  CAV  H3
CONECT      CAV    3 CAU  CAI  NAW
CONECT      NAW    3 CAV  CAR  CAS
CONECT      CAR    3 NAW  CAA  NAN
CONECT      CAA    4 CAR  H4   H5   H6
CONECT      NAN    2 CAR  CAJ
CONECT      CAJ    3 NAN  CAS  H7
CONECT      CAS    3 NAW  CAJ  CAL
CONECT      CAL    4 CAS  NAM  H8   H9
CONECT      NAM    2 CAL  CAO
CONECT      CAO    3 CAU  NAM  CAT
CONECT      CAT    3 CAO  CAG  CAQ
CONECT      CAG    3 CAT  CAE  H10
CONECT      CAE    3 CAG  CAD  H11
CONECT      CAD    3 CAE  CAF  H12
CONECT      CAF    3 CAD  CAQ  H13
CONECT      CAQ    3 CAT  CAF  FAB
CONECT      FAB    1 CAQ
CONECT      H1     1 CAK
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAG
CONECT      H11    1 CAE
CONECT      H12    1 CAD
CONECT      H13    1 CAF
END   
HET    08J             36
HETSYN     08J Midazolam
HETNAM     08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][
HETNAM   2 08J 1,4]benzodiazepine
FORMUL      08J    C18 H13 Cl1 F1 N3

RESIDUE   08K     37
CONECT      CLA    1 CAP
CONECT      CAP    3 CLA  CAJ  CAH
CONECT      CAJ    3 CAP  CAS  H1
CONECT      CAS    3 CAJ  CAO  CAU
CONECT      CAO    3 CAS  CAQ  NAL
CONECT      CAQ    3 CAO  CAG  CAF
CONECT      CAG    3 CAQ  CAE  H2
CONECT      CAE    3 CAG  CAC  H3
CONECT      CAC    3 CAE  CAD  H4
CONECT      CAD    3 CAC  CAF  H5
CONECT      CAF    3 CAQ  CAD  H6
CONECT      NAL    2 CAO  NAK
CONECT      NAK    3 NAL  C23  CAT
CONECT      C23    4 NAK  H7   H8   H9
CONECT      CAT    3 NAK  NAV  NAN
CONECT      NAV    3 CAT  CAR  CAU
CONECT      CAR    3 NAV  CAA  NAM
CONECT      CAA    4 CAR  H10  H11  H12
CONECT      NAM    2 CAR  NAN
CONECT      NAN    2 CAT  NAM
CONECT      CAU    3 CAS  NAV  CAI
CONECT      CAI    3 CAU  CAH  H13
CONECT      CAH    3 CAP  CAI  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAI
CONECT      H14    1 CAH
END   
HET    08K             37
HETNAM     08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a
HETNAM   2 08K ][1,3,4]benzotriazepine
FORMUL      08K    C17 H14 Cl1 N5

RESIDUE   08L     98
CONECT      C6     3 O7   C8   N5
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   H4
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H8
CONECT      C13    4 N12  C14  C16  H9
CONECT      C14    3 C13  O15  N28
CONECT      O15    1 C14
CONECT      C16    4 C13  C17  H10  H11
CONECT      C17    4 C16  C52  C48  H12
CONECT      C52    4 C17  C51  H47  H48
CONECT      C51    4 C52  C50  H45  H46
CONECT      C50    4 C51  C49  H43  H44
CONECT      C49    4 C50  C48  H41  H42
CONECT      C48    4 C17  C49  H39  H40
CONECT      N28    3 C14  C27  H21
CONECT      C27    4 N28  C25  C29  H20
CONECT      C25    3 C27  O26  N24
CONECT      O26    1 C25
CONECT      C29    4 C27  C30  H22  H23
CONECT      C30    3 C29  C47  C43
CONECT      C47    3 C30  C46  H38
CONECT      C43    3 C30  C44  H34
CONECT      C46    3 C47  C45  H37
CONECT      C44    3 C43  C45  H35
CONECT      C45    3 C46  C44  H36
CONECT      C21    3 O22  C23  N20
CONECT      O22    1 C21
CONECT      C23    4 C21  N24  C31  H18
CONECT      N24    3 C25  C23  H19
CONECT      C31    4 C23  C32  H24  H25
CONECT      C32    4 C31  C33  H26  H27
CONECT      C33    4 C32  N34  H28  H29
CONECT      N34    3 C33  C35  H30
CONECT      C35    3 N34  O36  C37
CONECT      O36    1 C35
CONECT      C37    3 C35  N38  C42
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H31
CONECT      C40    3 C39  N41  H32
CONECT      N41    2 C40  C42
CONECT      C42    3 C37  N41  H33
CONECT      N5     3 C6   C3   H3
CONECT      C3     4 N5   C2   C18  H2
CONECT      C2     3 C3   O4   O1
CONECT      O4     1 C2
CONECT      C18    4 C3   C19  H13  H14
CONECT      C19    4 C18  N20  H15  H16
CONECT      N20    3 C21  C19  H17
CONECT      O1     2 C2   H1
CONECT      H8     1 N12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H47    1 C52
CONECT      H48    1 C52
CONECT      H45    1 C51
CONECT      H46    1 C51
CONECT      H43    1 C50
CONECT      H44    1 C50
CONECT      H41    1 C49
CONECT      H42    1 C49
CONECT      H39    1 C48
CONECT      H40    1 C48
CONECT      H21    1 N28
CONECT      H20    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H38    1 C47
CONECT      H34    1 C43
CONECT      H37    1 C46
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 N34
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C42
CONECT      H3     1 N5
CONECT      H2     1 C3
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 N20
CONECT      H1     1 O1
CONECT      H4     1 C8
CONECT      H6     1 C9
END   
HET    08L             98
HETNAM     08L (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,
HETNAM   2 08L 15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl
HETNAM   3 08L }-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic
HETNAM   4 08L  acid
FORMUL      08L    C36 H46 N8 O8

RESIDUE   08M     31
CONECT      C21    3 O22  C23  OXT
CONECT      O22    1 C21
CONECT      C23    4 C21  N24  C31  H18
CONECT      N24    3 C23  H19  H2
CONECT      C31    4 C23  C32  H24  H25
CONECT      C32    4 C31  C33  H26  H27
CONECT      C33    4 C32  N34  H28  H29
CONECT      N34    3 C33  C35  H30
CONECT      C35    3 N34  O36  C37
CONECT      O36    1 C35
CONECT      C37    3 C35  N38  C42
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H31
CONECT      C40    3 C39  N41  H32
CONECT      N41    2 C40  C42
CONECT      C42    3 C37  N41  H33
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 N34
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C42
CONECT      H2     1 N24
CONECT      OXT    2 C21  HXT
CONECT      HXT    1 OXT
END   
HET    08M             31
HETNAM     08M N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine
FORMUL      08M    C10 H14 N4 O3

RESIDUE   08N     53
CONECT      C02    3 C14  O01  O03
CONECT      C04    4 C05  C15  O03  H1
CONECT      C05    3 C04  C06  C14
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C11  O09
CONECT      C10    4 O09  H4   H5   H6
CONECT      C11    3 C08  C14  O12
CONECT      C13    4 O12  H7   H8   H9
CONECT      C14    3 C02  C05  C11
CONECT      C15    4 C04  C21  N16  H10
CONECT      C17    4 N16  H11  H12  H13
CONECT      C18    4 C19  N16  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    3 C19  C21  C30
CONECT      C21    3 C15  C20  C22
CONECT      C22    3 C21  C25  O23
CONECT      C24    4 O23  H18  H19  H20
CONECT      C25    3 C22  C29  O26
CONECT      C27    4 O26  O28  H21  H22
CONECT      C29    3 C25  C30  O28
CONECT      C30    3 C20  C29  H23
CONECT      N16    3 C15  C17  C18
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      O09    2 C08  C10
CONECT      O12    2 C11  C13
CONECT      O23    2 C22  C24
CONECT      O26    2 C25  C27
CONECT      O28    2 C27  C29
CONECT      H1     1 C04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C30
END   
HET    08N             53
HETSYN     08N (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-t
HETSYN   2 08N etrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-ben
HETSYN   3 08N zofuran-1(3H)-one
HETNAM     08N noscapine
FORMUL      08N    C22 H23 N O7

RESIDUE   08O     66
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H43
CONECT      C3     4 C2   C4   H3   H44
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    3 C12  C14  H22
CONECT      C14    3 C13  C15  H24
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  H40  H41  H42
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H24    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C22
CONECT      H43    1 C2
CONECT      H44    1 C3
END   
HET    08O             66
HETNAM     08O (Z)-docos-13-enoic acid
FORMUL      08O    C22 H42 O2

RESIDUE   08P     19
CONECT      OAY    2 CAS  H1
CONECT      CAS    3 OAY  OAX  CAR
CONECT      OAX    1 CAS
CONECT      CAR    3 CAS  OAW  N
CONECT      OAW    1 CAR
CONECT      N      3 CAR  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H2
CONECT      CB     4 CA   S    HB2  HB3
CONECT      S      2 CB   H3
CONECT      H1     1 OAY
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H2     1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3     1 S
END   
HET    08P             19
HETSYN     08P N-oxalyl-D-cysteine
HETNAM     08P N-(carboxycarbonyl)-D-cysteine
FORMUL      08P    C5 H7 N1 O5 S1

RESIDUE   08Q     44
CONECT      P      4 OP1  O5'  N4   OP3
CONECT      OP1    1 P
CONECT      C8'    4 C7'  S    H1   H2
CONECT      C7'    4 C8'  N4   H3   H4
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      C1'    4 O4'  C2'  N1   H12
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C4     3 N3   O4   C5
CONECT      N4     3 P    C7'  H14
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H15  H16  H17
CONECT      C6     3 N1   C5   H18
CONECT      S      2 C8'  H19
CONECT      OP3    2 P   HOP3
CONECT      H1     1 C8'
CONECT      H2     1 C8'
CONECT      H3     1 C7'
CONECT      H4     1 C7'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 N3
CONECT      H14    1 N4
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C6
CONECT      H19    1 S
xxCONECT     HOP3    1 OP3
END   
HET    08Q             44
HETNAM     08Q 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy
HETNAM   2 08Q midine
FORMUL      08Q    C12 H20 N3 O7 P1 S1

RESIDUE   08R     57
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04  H4   H5   H6
CONECT      C05    3 C04  C06  H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C3'  H8   H9
CONECT      C3'    4 C08  C2'  C4'  H10
CONECT      C2'    4 C3'  N1'  H11  H12
CONECT      N1'    3 C2'  C5'  H13
CONECT      C5'    4 N1'  C4'  H15  H16
CONECT      C4'    4 C3'  C5'  O09  H17
CONECT      O09    2 C4'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  N12  H20  H21
CONECT      N12    3 C11  C13  H22
CONECT      C13    4 N12  C21  H24  H25
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C27
CONECT      C27    4 O22  H26  H27  H28
CONECT      C26    3 C21  C25  H29
CONECT      C25    3 C26  C24  H30
CONECT      C24    3 C25  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT      H13    1 N1'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 N12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C26
CONECT      H30    1 C25
CONECT      H31    1 C24
CONECT      H32    1 C23
END   
HET    08R             57
HETNAM     08R 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrroli
HETNAM   2 08R din-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      08R    C21 H30 N4 O2

RESIDUE   08S     54
CONECT      C1     4 C21 H11C H12C H13C
CONECT      C2     4 C21 H21C H22C H23C
CONECT      C3     3 C5   C12  H3
CONECT      C4     3 C6   C12  H4
CONECT      C5     3 C3   C13  H5
CONECT      C6     3 C4   C13  H6
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     3 C14  C16  H9
CONECT      C10    4 C11  C12 H101 H102
CONECT      C11    4 C10  N25 H111 H112
CONECT      C12    3 C3   C4   C10
CONECT      C13    3 C5   C6   S33
CONECT      C14    3 C7   C9   F30
CONECT      C15    3 C8   C16  C17
CONECT      C16    3 C9   C15  S31
CONECT      C17    3 C15  C18  CL
CONECT      C18    3 C17  C22  S31
CONECT      C19    3 C21  N23  S32
CONECT      C20    3 N24  N26  S32
CONECT      C21    4 C1   C2   C19  H21
CONECT      C22    3 C18  N25  O27
CONECT      N23    2 C19  N24
CONECT      N24    2 C20  N23
CONECT      N25    3 C11  C22  H25
CONECT      N26    3 C20  S33  H26
CONECT      O27    1 C22
CONECT      O28    1 S33
CONECT      O29    1 S33
CONECT      F30    1 C14
CONECT      S31    2 C16  C18
CONECT      S32    2 C19  C20
CONECT      S33    4 C13  N26  O28  O29
CONECT      CL     1 C17
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H21    1 C21
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H25    1 N25
CONECT      H26    1 N26
END   
HET    08S             54
HETNAM     08S 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIA
HETNAM   2 08S ZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CAR
HETNAM   3 08S BOXAMIDE
FORMUL      08S    C22 H20 Cl1 F1 N4 O3 S3

RESIDUE   08T     45
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      BE     4 F1   F2   O3B  F3
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N1     2 C2   C6
CONECT      O1A    2 PA   H9
CONECT      O1B    1 PB
CONECT      F1     1 BE
CONECT      C2     3 N1   N3   H10
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H11
CONECT      F2     1 BE
CONECT      N3     2 C2   C4
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   BE
CONECT      F3     1 BE
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H12  H13
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H14
CONECT      N9     3 C1'  C4   C8
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
xxCONECT      H9     1 O1A
CONECT      H10    1 C2
xxCONECT      H11    1 O2B
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C8
END   
HET    08T             45
HETNAM     08T [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl
HETNAM   2 08T )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p
HETNAM   3 08T hosphoryl]oxy-tris(fluoranyl)beryllium 
FORMUL      08T    C10 H14 Be1 F3 N5 O10 P2

RESIDUE   08U     26
CONECT      C1     4 C2   O4   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H5   H6
CONECT      C6     3 C7   O6   N1
CONECT      C7     4 C6   BR   H8   H9
CONECT      O2     2 C2   H10
CONECT      O3     2 C3   H11
CONECT      O4     2 C1   C4
CONECT      O5     2 C5   H12
CONECT      O6     1 C6
CONECT      N1     3 C1   C6   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      BR     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 O2
CONECT      H11    1 O3
CONECT      H12    1 O5
CONECT      H13    1 N1
END   
HET    08U             26
HETNAM     08U 2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(o
HETNAM   2 08U xidanyl)oxolan-2-yl]ethanamide
FORMUL      08U    C7 H12 Br1 N1 O5

RESIDUE   08V     51
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    4 C04  N02  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  O25
CONECT      C08    3 C07  C09  O23
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  C11
CONECT      C11    4 C10  C12  N02  H9
CONECT      C12    4 C11  C13  H10  H11
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H13
CONECT      C20    4 O19  H14  H15  H16
CONECT      C22    4 O21  H17  H18  H19
CONECT      C24    4 O23  H20  H21  H22
CONECT      C26    4 O25  H23  H24  H25
CONECT      N02    3 C01  C03  C11
CONECT      O19    2 C17  C20
CONECT      O21    2 C16  C22
CONECT      O23    2 C08  C24
CONECT      O25    2 C07  C26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
END   
HET    08V             51
HETSYN     08V (6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetr
HETSYN   2 08V ahydro-4H-dibenzo[de,g]quinoline
HETNAM     08V glaucine
FORMUL      08V    C21 H25 N O4

RESIDUE   08W     43
CONECT      O37    1 C36
CONECT      C36    3 O37  N38  C33
CONECT      N38    3 C36  C40  H1
CONECT      C40    4 N38  H2   H3   H4
CONECT      C33    3 C36  N32  C34
CONECT      N32    2 C33  C30
CONECT      C30    3 N32  N29  H5
CONECT      C34    3 C33  N29  H6
CONECT      N29    3 C30  C34  C6
CONECT      C6     3 N29  C7   C5
CONECT      C7     3 C6   C9   H7
CONECT      C9     3 C7   C17  C10
CONECT      C17    3 C9   O18  N16
CONECT      O18    1 C17
CONECT      N16    3 C17  N19  C15
CONECT      N19    3 N16  S21  H8
CONECT      S21    4 N19  O23  C24  O22
CONECT      O23    1 S21
CONECT      C24    4 S21  H9   H10  H11
CONECT      O22    1 S21
CONECT      C15    3 N16  O28  N13
CONECT      O28    1 C15
CONECT      N13    3 C15  C10  H12
CONECT      C10    3 C9   N13  C11
CONECT      C11    3 C10  C5   H13
CONECT      C5     3 C6   C11  C2
CONECT      C2     4 C5   F1   F3   F4
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      H1     1 N38
CONECT      H2     1 C40
CONECT      H3     1 C40
CONECT      H4     1 C40
CONECT      H5     1 C30
CONECT      H6     1 C34
CONECT      H7     1 C7
CONECT      H8     1 N19
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 N13
CONECT      H13    1 C11
END   
HET    08W             43
HETNAM     08W N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trif
HETNAM   2 08W luoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imid
HETNAM   3 08W azole-4-carboxamide
FORMUL      08W    C15 H13 F3 N6 O5 S1

RESIDUE   08X    103
CONECT      C26    3 O27  C28  N25
CONECT      O27    1 C26
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  N32
CONECT      O31    1 C30
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C04  C08 H107
CONECT      C08    3 C07  C09 H108
CONECT      C09    4 C08  C10 H109 H209
CONECT      C10    4 C09  C11  N32  H10
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N32    3 C30  C10 HN32
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C48  H14
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      C48    4 C14  C49 H148 H248
CONECT      C49    4 C48  C50  C54  H49
CONECT      C50    4 C49  C51 H150 H250
CONECT      C51    4 C50  C52 H151 H251
CONECT      C52    4 C51  C53 H152 H252
CONECT      C53    4 C52  C54 H153 H253
CONECT      C54    4 C49  C53 H154 H254
CONECT      C19    3 O20  C18  N21
CONECT      O20    1 C19
CONECT      C18    4 C19  N17  C36  H18
CONECT      N17    3 C15  C18 HN17
CONECT      C36    4 C18  C37 H136 H236
CONECT      C37    4 C36  C38 H137 H237
CONECT      C38    4 C37  N39 H138 H238
CONECT      N39    3 C38  C40 HN39
CONECT      C40    3 N39  O41  C42
CONECT      O41    1 C40
CONECT      C42    3 C40  N47  C43
CONECT      N47    2 C42  C46
CONECT      C46    3 N47  C45  H46
CONECT      C45    3 C46  N44  H45
CONECT      N44    2 C45  C43
CONECT      C43    3 C42  N44  H43
CONECT      N25    3 C26  C24 HN25
CONECT      C24    4 N25  C33  C23  H24
CONECT      C33    3 C24  O34  N35
CONECT      O34    1 C33
CONECT      C23    4 C24  C22 H123 H223
CONECT      C22    4 C23  N21 H122 H222
CONECT      N21    3 C19  C22 HN21
CONECT      N35    3 C33 H135 H235
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H109    1 C09
CONECT     H209    1 C09
CONECT      H10    1 C10
CONECT     HN32    1 N32
CONECT     H107    1 C07
CONECT     H108    1 C08
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H148    1 C48
CONECT     H248    1 C48
CONECT      H49    1 C49
CONECT     H150    1 C50
CONECT     H250    1 C50
CONECT     H151    1 C51
CONECT     H251    1 C51
CONECT     H152    1 C52
CONECT     H252    1 C52
CONECT     H153    1 C53
CONECT     H253    1 C53
CONECT     H154    1 C54
CONECT     H254    1 C54
CONECT      H18    1 C18
CONECT     HN17    1 N17
CONECT     H136    1 C36
CONECT     H236    1 C36
CONECT     H137    1 C37
CONECT     H237    1 C37
CONECT     H138    1 C38
CONECT     H238    1 C38
CONECT     HN39    1 N39
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H43    1 C43
CONECT     HN25    1 N25
CONECT      H24    1 C24
CONECT     H123    1 C23
CONECT     H223    1 C23
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     HN21    1 N21
CONECT     H135    1 N35
CONECT     H235    1 N35
END   
HET    08X            103
HETNAM     08X (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pen
HETNAM   2 08X taoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcar
HETNAM   3 08X bonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16
HETNAM   4 08X -ene-13-carboxamide
FORMUL      08X    C38 H49 N9 O7

RESIDUE   08Y     83
CONECT      O5     1 C15
CONECT      C15    3 O5   C16  N3
CONECT      C16    4 C15  C18  C22  H1
CONECT      C18    4 C16  N4   H2   H3
CONECT      N4     3 C18  C27  C17
CONECT      C27    4 N4   H5   H6   H7
CONECT      C22    3 C16  C21  H8
CONECT      C21    3 C22  C24  C17
CONECT      C24    3 C21  C30  C26
CONECT      C30    3 C24  C32  H9
CONECT      C32    3 C30  C31  H10
CONECT      C31    3 C32  C28  H11
CONECT      C28    3 C31  C26  N5
CONECT      C26    3 C24  C28  C25
CONECT      C25    3 C26  C23  C29
CONECT      C23    4 C25  C17  H12  H13
CONECT      C17    4 N4   C21  C23  H14
CONECT      C29    3 C25  N5   BR
CONECT      N5     3 C28  C29  H15
CONECT      BR     1 C29
CONECT      N3     3 C15  C5   H16
CONECT      C5     4 N3   O1   C11  C8
CONECT      O1     2 C5   C2
CONECT      C11    4 C5   C14  C13  H17
CONECT      C14    4 C11  H18  H19  H20
CONECT      C13    4 C11  H21  H22  H23
CONECT      C8     3 C5   O3   N1
CONECT      O3     1 C8
CONECT      N1     3 C8   C3   C2
CONECT      C3     4 N1   C10  C9   H24
CONECT      C10    4 C3   C12  H25  H26
CONECT      C12    4 C10  C20  C19  H27
CONECT      C20    4 C12  H28  H29  H30
CONECT      C19    4 C12  H31  H32  H33
CONECT      C9     3 C3   O4   N2
CONECT      O4     1 C9
CONECT      N2     3 C9   C6   C1
CONECT      C6     4 N2   C7   H34  H35
CONECT      C7     4 C6   C4   H36  H37
CONECT      C4     4 C7   C1   H38  H39
CONECT      C1     4 N2   C4   C2   H40
CONECT      C2     4 O1   N1   C1   O2
CONECT      O2     2 C2   H41
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C22
CONECT      H9     1 C30
CONECT      H10    1 C32
CONECT      H11    1 C31
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C17
CONECT      H15    1 N5
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C3
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 C12
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 C7
CONECT      H37    1 C7
CONECT      H38    1 C4
CONECT      H39    1 C4
CONECT      H40    1 C1
CONECT      H41    1 O2
END   
HET    08Y             83
HETSYN     08Y bromocriptine
HETNAM     08Y bromoergocryptine
FORMUL      08Y    C32 H40 Br1 N5 O5

RESIDUE   08Z     37
CONECT      C1     3 N2   C17  C21
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   S7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   S7   C9
CONECT      S7     2 C3   C6
CONECT      N8     3 C5   HN8 HN8A
CONECT      C9     3 C6   C10  O16
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 C10  N14  H15
CONECT      O16    1 C9
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT      C22    3 C19  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22 HN24 HN2A
CONECT      HN2    1 N2
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    08Z             37
HETNAM     08Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a
HETNAM   2 08Z mino}benzamide
FORMUL      08Z    C16 H13 N5 O2 S1

RESIDUE   090     42
CONECT      OAU    1 CAO
CONECT      CAO    3 OAU  CAP  NAN
CONECT      CAP    3 CAO  CAQ  CAV
CONECT      CAQ    3 CAP  NAR  HAQ
CONECT      NAR    2 CAQ  CAX
CONECT      CAX    3 NAR  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAP  CAW  HAV
CONECT      NAN    3 CAO  CAM  HAN
CONECT      CAM    3 NAN  NAL  NAG
CONECT      NAL    2 CAM  CAK
CONECT      CAK    3 NAL  CAJ  CAE
CONECT      CAJ    3 CAK  OAT  CAI
CONECT      OAT    2 CAJ  CAZ
CONECT      CAZ    4 OAT HAZ1 HAZ2 HAZ3
CONECT      CAE    3 CAK  CAF  CAD
CONECT      CAF    3 CAE  NAG  NAA
CONECT      NAG    3 CAM  CAF  CAH
CONECT      CAH    3 NAG  CAB  HAH
CONECT      CAB    3 CAH  NAA  HAB
CONECT      NAA    3 CAF  CAB  HAA
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAJ  CAC  OAS
CONECT      OAS    2 CAI  CAY
CONECT      CAY    4 OAS HAY1 HAY2 HAY3
CONECT      HAQ    1 CAQ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAN    1 NAN
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAH    1 CAH
CONECT      HAB    1 CAB
CONECT      HAA    1 NAA
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    090             42
HETSYN     090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-
HETSYN   2 090 YL)NICOTINAMIDE; PIK-90
HETNAM     090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5
HETNAM   2 090 -YL)NICOTINAMIDE
FORMUL      090    C18 H16 N5 O3

RESIDUE   091     26
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     3 C1   N1   O1
CONECT      C4     4 C1   C8   H1   H2
CONECT      C5     4 C1   N2   H3   H4
CONECT      C6     3 C2   N1   C9
CONECT      C7     3 C2   C10  H5
CONECT      N1     3 C3   C6   H6
CONECT      O1     1 C3
CONECT      C8     4 C4   N2   H7   H8
CONECT      N2     3 C5   C8   H9
CONECT      C9     3 C6   C11  H11
CONECT      C10    3 C7   C11  H12
CONECT      C11    3 C9   C10  H13
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 N1
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
END   
HET    091             26
HETNAM     091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
FORMUL      091    C11 H12 N2 O1

RESIDUE   092     32
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C8   C17  H4
CONECT      C1     3 C3   C17  C2
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C4     4 C7   C2   H5   H6
CONECT      C13    4 C2   N10  H7   H8
CONECT      C7     4 C9   C4   N10  H9
CONECT      C2     4 C1   C14  C4   C13
CONECT      C18    4 O11  H10  H11  H12
CONECT      N16    3 C17  C14  H13
CONECT      N10    3 C13  C7   H14
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C7
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N16
CONECT      H14    1 N10
END   
HET    092             32
HETNAM     092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr
HETNAM   2 092 olidine]-5'-carboxylate
FORMUL      092    C13 H14 N2 O3

RESIDUE   093     40
CONECT      OAM    1 SAN
CONECT      SAN    4 OAM  OAO  NAU  CAF
CONECT      OAO    1 SAN
CONECT      NAU    3 SAN  CAV  HAU
CONECT      CAV    4 NAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  OAX HAW1 HAW2
CONECT      OAX    2 CAW  HAX
CONECT      CAF    3 SAN  CAB  CAG
CONECT      CAB    3 CAF  CL   CAC
CONECT      CL     1 CAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAD  CAG  CAI
CONECT      CAI    3 CAH  CAJ  SAP
CONECT      CAJ    3 CAI  CAE  NAK
CONECT      CAE    4 CAJ HAE1 HAE2 HAE3
CONECT      NAK    3 CAJ  CAQ  HAK
CONECT      SAP    2 CAI  CAQ
CONECT      CAQ    3 NAK  SAP  NAR
CONECT      NAR    2 CAQ  CAS
CONECT      CAS    3 NAR  OAL  CAT
CONECT      OAL    1 CAS
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      HAU    1 NAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAX    1 OAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAK    1 NAK
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
END   
HET    093             40
HETSYN     093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S
HETSYN   2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET
HETSYN   3 093 AMIDE
HETNAM     093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA
HETNAM   2 093 ZOLE-2-YL)-ACETAMIDE
FORMUL      093    C14 H16 Cl1 N3 O4 S2

RESIDUE   094     52
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S1   C23
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C6   N3
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C11
CONECT      N1     3 C8   C9   C12
CONECT      C9     3 N1   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HN2
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C8   C10  N3
CONECT      N3     2 C5   C11
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  CL1  C14
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  CL2
CONECT      CL2    1 C17
CONECT      C18    3 C6   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  N4  H201 H202
CONECT      N4     3 C20  C21  HN4
CONECT      C21    4 N4   C22 H211 H212
CONECT      C22    4 C18  C21 H221 H222
CONECT      C23    3 C4   F2   C24
CONECT      F2     1 C23
CONECT      C24    3 C1   C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN4    1 N4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
END   
HET    094             52
HETNAM     094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]
HETNAM   2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3
HETNAM   3 094 ,2-D]PYRIMIDIN-2(1H)-ONE
FORMUL      094    C24 H18 Cl2 F2 N4 O1 S1

RESIDUE   095     43
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C8   C17  H4
CONECT      C1     3 C3   C17  C2
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C19    4 C20  C18  H5   H6
CONECT      C23    4 C22  C18  H7   H8
CONECT      C4     4 C7   C2   H9   H10
CONECT      C13    4 C2   N10  H11  H12
CONECT      C20    4 C19  O21  H13  H14
CONECT      C22    4 C23  O21  H15  H16
CONECT      C7     4 C9   C4   N10  H17
CONECT      C18    4 C19  C23  O11  H18
CONECT      C2     4 C1   C14  C4   C13
CONECT      N16    3 C17  C14  H19
CONECT      N10    3 C13  C7   H20
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O21    2 C20  C22
CONECT      O11    2 C9   C18
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C7
CONECT      H18    1 C18
CONECT      H19    1 N16
CONECT      H20    1 N10
END   
HET    095             43
HETNAM     095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospir
HETNAM   2 095 o[indole-3,3'-pyrrolidine]-5'-carboxylate
FORMUL      095    C17 H20 N2 O4

RESIDUE   096     61
CONECT      S      2 C5   C6
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C5   C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C23
CONECT      N2     2 C11  C12
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C16  C17  C21
CONECT      O3     2 C23  HO3
CONECT      C4     3 C3   C5   C13
CONECT      N4     3 C18  C19  C20
CONECT      C5     4 S    N1   C4   H5
CONECT      C6     4 S    C7   H6   H6A
CONECT      C7     3 N1   O2   C6
CONECT      C8     3 N1   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N2   C10  H11
CONECT      C12    3 N2   C8   H12
CONECT      C13    3 C4   C14  C22
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N3   C15  H16 H16A
CONECT      C17    4 N3   C18  H17 H17A
CONECT      C18    4 N4   C17  H18 H18A
CONECT      C19    4 N4   H19 H19A H19B
CONECT      C20    4 N4   C21  H20 H20A
CONECT      C21    4 N3   C20  H21 H21A
CONECT      C22    3 C13  C23  H22
CONECT      C23    3 C2   O3   C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
END   
HET    096             61
HETNAM     096 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-y
HETNAM   2 096 l)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
FORMUL      096    C23 H30 N4 O3 S1

RESIDUE   097     52
CONECT      N1     3 C4   C5   HN1
CONECT      C2     4 C1   H21  H22  H23
CONECT      O2     1 C10
CONECT      C4     3 N1   C14  O1
CONECT      O3     2 N3   HO3
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     4 C5   C8   C9   C7
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    3 O2   C5   N2
CONECT      C11    4 N2  H111 H112 H113
CONECT      N3     3 O3   C12  HN3
CONECT      C12    3 N3   O4   C13
CONECT      O4     1 C12
CONECT      C13    4 C12  O5   C14  H28
CONECT      O5     2 C13  HO5
CONECT      C14    4 C4   C13  C15  H29
CONECT      C15    4 C14  C1  H151 H152
CONECT      C1     4 C2   C15  C3   H1
CONECT      C3     4 C1   H31  H32  H33
CONECT      O1     1 C4
CONECT      C7     4 C6   H71  H72  H73
CONECT      N2     3 C10  C11  HN2
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN2    1 N2
CONECT      H28    1 C13
CONECT      H29    1 C14
END   
HET    097             52
HETSYN     097 MARIMASTAT
HETNAM     097 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)prop
HETNAM   2 097 yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
FORMUL      097    C15 H29 N3 O5

RESIDUE   098     61
CONECT      C5     4 C3   N6   C11  H5
CONECT      C7     4 C8   N6   H7   H7A
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C13    3 C12  C14  C19
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  O18  C19
CONECT      C20    3 C11  O21  N22
CONECT      C24    4 C26  C23  O25  H24
CONECT      C26    4 C24  C27  H26 H26A
CONECT      C28    3 C27  C29  H28
CONECT      O1     2 N2   HO1
CONECT      N2     3 O1   C3   HN2
CONECT      C3     3 C5   N2   O4
CONECT      O4     1 C3
CONECT      N6     3 C5   C7   HN6
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 C5   C20  C12  H11
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      O18    2 C17 HO18
CONECT      C19    3 C13  C17  H19
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 C24  N22  C32  H23
CONECT      O25    2 C24 HO25
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C23  C27  C31
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    098             61
HETNAM     098 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxy
HETNAM   2 098 benzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-
HETNAM   3 098 yl]-L-aspartamide
FORMUL      098    C24 H29 N3 O5

RESIDUE   099     49
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C15  C2   H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C13  C3   H7
CONECT      C8     3 C13  C12  H8
CONECT      C10    4 C20  C12  H10 H10A
CONECT      C13    3 C7   C8   O23
CONECT      C15    3 C5   C14  C19
CONECT      C17    3 C20  N22  O27
CONECT      C20    4 C10  C17  C11  H20
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C6   C7   H3
CONECT      C9     4 C14  C18  H9   H9A
CONECT      C11    4 C20  C16  H11 H11A
CONECT      C12    3 C6   C8   C10
CONECT      C14    3 C4   C15  C9
CONECT      C16    3 C11  N21  O26
CONECT      C18    4 C9   C19  O24  H18
CONECT      C19    4 C15  C18  N22  H19
CONECT      N21    3 C16  O25 HN21
CONECT      N22    3 C17  C19 HN22
CONECT      O23    2 C13 HO23
CONECT      O24    2 C18 HO24
CONECT      O25    2 N21 HO25
CONECT      O26    1 C16
CONECT      O27    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     HN22    1 N22
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT     HO25    1 O25
END   
HET    099             49
HETNAM     099 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-h
HETNAM   2 099 ydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
FORMUL      099    C20 H22 N2 O5

RESIDUE   09A     42
CONECT      C22    3 C21  C23  H1
CONECT      C5     3 C8   C3   H2
CONECT      C21    3 C22  C20  H3
CONECT      C23    3 C22  C24  H4
CONECT      C8     3 C5   C6   H5
CONECT      C3     3 C5   C1   H6
CONECT      C20    3 C21  C19  H7
CONECT      C24    3 C23  C19  H8
CONECT      C6     3 C8   C17  H9
CONECT      C1     3 C3   C17  C2
CONECT      C19    3 C20  C24  C18
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C4     4 C7   C2   H10  H11
CONECT      C13    4 C2   N10  H12  H13
CONECT      C7     4 C9   C4   N10  H14
CONECT      C2     4 C1   C14  C4   C13
CONECT      C18    4 C19  O11  H15  H16
CONECT      N16    3 C17  C14  H17
CONECT      N10    3 C13  C7   H18
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      H1     1 C22
CONECT      H2     1 C5
CONECT      H3     1 C21
CONECT      H4     1 C23
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C6
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C7
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 N16
CONECT      H18    1 N10
END   
HET    09A             42
HETNAM     09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr
HETNAM   2 09A olidine]-5'-carboxylate
FORMUL      09A    C19 H18 N2 O3

RESIDUE   09B     43
CONECT      C4     2 C1   N7
CONECT      C13    3 C14  C12  H1
CONECT      C14    3 C13  C15  H2
CONECT      C2     3 C5   C1   H3
CONECT      C3     3 C6   C1   H4
CONECT      C12    3 C13  C11  H5
CONECT      C5     3 C2   C8   H6
CONECT      C6     3 C3   C8   H7
CONECT      C15    3 C14  C10  H8
CONECT      C1     3 C4   C2   C3
CONECT      C11    3 C12  C10  C16
CONECT      C8     3 C5   C6   C9
CONECT      C10    3 C15  C11  N17
CONECT      C18    3 C16  N17  O23
CONECT      C24    3 C22  O25  O26
CONECT      C21    4 C22  C16  H9   H10
CONECT      C20    4 C16  N19  H11  H12
CONECT      C22    4 C24  C21  N19  H13
CONECT      C16    4 C11  C18  C21  C20
CONECT      C9     4 C8   O26  H14  H15
CONECT      N7     1 C4
CONECT      N17    3 C10  C18  H16
CONECT      N19    3 C20  C22  H17
CONECT      O23    1 C18
CONECT      O25    1 C24
CONECT      O26    2 C24  C9
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N17
CONECT      H17    1 N19
END   
HET    09B             43
HETNAM     09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,
HETNAM   2 09B 3'-pyrrolidine]-5'-carboxylate
FORMUL      09B    C20 H17 N3 O3

RESIDUE   09C     43
CONECT      C1     3 O1   C2   N2
CONECT      N1     3 C2   C12  H12
CONECT      O1     1 C1
CONECT      C2     4 C1   N1   C16  HA
CONECT      N2     3 C1   C11  H13
CONECT      N3     3 C7   C17  H14
CONECT      N4     3 C8   C18  H15
CONECT      BR1    1 C13
CONECT      BR2    1 C14
CONECT      C3     3 C5   C13  HAD
CONECT      C4     3 C6   C14  HAE
CONECT      C5     3 C3   C19  HAF
CONECT      C6     3 C4   C20  HAG
CONECT      C7     3 N3   C15  HAH
CONECT      C8     3 N4   C16  HAI
CONECT      C9     3 C13  C17  HAJ
CONECT      C10    3 C14  C18  HAK
CONECT      C11    4 N2   C12 H1AL H2AL
CONECT      C12    4 N1   C11  C15  H16
CONECT      C13    3 BR1  C3   C9
CONECT      C14    3 BR2  C4   C10
CONECT      C15    3 C7   C12  C19
CONECT      C16    3 C2   C8   C20
CONECT      C17    3 N3   C9   C19
CONECT      C18    3 N4   C10  C20
CONECT      C19    3 C5   C15  C17
CONECT      C20    3 C6   C16  C18
CONECT      HA     1 C2
CONECT      HAD    1 C3
CONECT      HAE    1 C4
CONECT      HAF    1 C5
CONECT      HAG    1 C6
CONECT      HAH    1 C7
CONECT      HAI    1 C8
CONECT      HAJ    1 C9
CONECT      HAK    1 C10
CONECT     H1AL    1 C11
CONECT     H2AL    1 C11
CONECT      H12    1 N1
CONECT      H13    1 N2
CONECT      H14    1 N3
CONECT      H15    1 N4
CONECT      H16    1 C12
END   
HET    09C             43
HETSYN     09C cis-3,4-dihydrohamacanthin B
HETNAM     09C (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
FORMUL      09C    C20 H16 Br2 N4 O1

RESIDUE   09D     47
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C12  H6
CONECT      C7     3 C9   C12  H7
CONECT      C8     3 C3   C10  C21
CONECT      C9     3 C7   C11  C19
CONECT      C10    3 C4   C8   N22
CONECT      C11    3 C5   C9   S27
CONECT      C12    3 C6   C7   BR2
CONECT      C13    3 C21  N22  O24
CONECT      C14    3 C20  O25  O26
CONECT      C15    4 C18  C19  H8   H9
CONECT      C16    4 C20  C21  H10  H11
CONECT      C17    4 C21  N23  H12  H13
CONECT      C18    4 C15  S27  H14  H15
CONECT      C19    4 C9   C15  O26  H16
CONECT      C20    4 C14  C16  N23  H17
CONECT      C21    4 C8   C13  C16  C17
CONECT      N22    3 C10  C13  H18
CONECT      N23    3 C17  C20  H19
CONECT      O24    1 C13
CONECT      O25    1 C14
CONECT      O26    2 C14  C19
CONECT      S27    2 C11  C18
CONECT      BR2    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 N22
CONECT      H19    1 N23
CONECT      H7     1 C7
END   
HET    09D             47
HETNAM     09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2
HETNAM   2 09D -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo
HETNAM   3 09D xylate
FORMUL      09D    C21 H19 Br1 N2 O3 S1

RESIDUE   09E     49
CONECT      C1     3 C2   C3   C12
CONECT      C2     4 C1   C4   C10  C11
CONECT      C3     3 C1   C5   H1
CONECT      C4     4 C2   C7   H2   H3
CONECT      C5     3 C3   C8   H4
CONECT      C6     3 C8   C12  H5
CONECT      C7     4 C4   C9   N1   H6
CONECT      C8     3 C5   C6   H7
CONECT      C9     3 C7   O1   O3
CONECT      N1     3 C7   C10  H8
CONECT      O1     1 C9
CONECT      C10    4 C2   N1   H10  H11
CONECT      C11    3 C2   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  C12  H12
CONECT      C12    3 C1   C6   N2
CONECT      C13    4 C14  O3   C17  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      O3     2 C9   C13
CONECT      C15    4 C14  S1   H16  H17
CONECT      S1     4 C15  C16  O4   O5
CONECT      C16    3 S1   C17  C21
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  BR1
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C16  C20  H20
CONECT      BR1    1 C19
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C21
END   
HET    09E             49
HETNAM     09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-y
HETNAM   2 09E l (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidi
HETNAM   3 09E ne]-5'-carboxylate
FORMUL      09E    C21 H19 Br1 N2 O5 S1

RESIDUE   09F     46
CONECT      C24    2 C18  N25
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C8   C17  H4
CONECT      C1     3 C3   C17  C2
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C21    4 C20  C22  H5   H6
CONECT      C20    4 C21  C19  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C19    4 C20  C18  H11  H12
CONECT      C23    4 C22  C18  H13  H14
CONECT      C4     4 C7   C2   H15  H16
CONECT      C13    4 C2   N10  H17  H18
CONECT      C7     4 C9   C4   N10  H19
CONECT      C18    4 C24  C19  C23  O11
CONECT      C2     4 C1   C14  C4   C13
CONECT      N25    1 C24
CONECT      N16    3 C17  C14  H20
CONECT      N10    3 C13  C7   H21
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C7
CONECT      H20    1 N16
CONECT      H21    1 N10
END   
HET    09F             46
HETNAM     09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indol
HETNAM   2 09F e-3,3'-pyrrolidine]-5'-carboxylate
FORMUL      09F    C19 H21 N3 O3

RESIDUE   09G     43
CONECT      C25    2 C22  N26
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C23    3 C24  C22  H3
CONECT      C3     3 C5   C1   H4
CONECT      C24    3 C23  C19  H5
CONECT      C6     3 C8   C17  H6
CONECT      C20    3 C19  C21  H7
CONECT      C22    3 C25  C23  C21
CONECT      C1     3 C3   C17  C2
CONECT      C19    3 C24  C20  C18
CONECT      C17    3 C6   C1   N16
CONECT      C21    3 C20  C22  BR2
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C4     4 C7   C2   H8   H9
CONECT      C13    4 C2   N10  H10  H11
CONECT      C7     4 C9   C4   N10  H12
CONECT      C2     4 C1   C14  C4   C13
CONECT      C18    4 C19  O11  H13  H14
CONECT      N26    1 C25
CONECT      N16    3 C17  C14  H15
CONECT      N10    3 C13  C7   H16
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      BR2    1 C21
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C23
CONECT      H4     1 C3
CONECT      H5     1 C24
CONECT      H6     1 C6
CONECT      H7     1 C20
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C7
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 N16
CONECT      H16    1 N10
END   
HET    09G             43
HETNAM     09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[i
HETNAM   2 09G ndole-3,3'-pyrrolidine]-5'-carboxylate
FORMUL      09G    C20 H16 Br1 N3 O3

RESIDUE   09H     51
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N13
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H4
CONECT      N07    3 C05  C08  C12
CONECT      C08    4 N07  C09  H5   H6
CONECT      C09    4 C08  N10  H7   H8
CONECT      N10    3 C09  C11  H9
CONECT      C11    4 N10  C12  H11  H12
CONECT      C12    4 N07  C11  H13  H14
CONECT      N13    3 C04  C14  H15
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  N17  C20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  C21
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H16
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C21  C25  H19
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  C29  H20  H21
CONECT      C29    4 C25  C28  H22  H23
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 N10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N13
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    09H             51
HETNAM     09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)
HETNAM   2 09H phenyl]-1,3-thiazole-4-carboxamide
FORMUL      09H    C22 H22 N4 O2 S1

RESIDUE   09I     52
CONECT      C5     3 C6   C4   F1
CONECT      C8     3 C9   C7   O1
CONECT      C3     3 C4   C2   H1
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   C2   O1
CONECT      C17    4 C18  C16  H2   H3
CONECT      C14    4 N3   C15  H4   H5
CONECT      C9     3 C8   C12  N1
CONECT      C20    3 N5   N7   N6
CONECT      C19    4 C18  N3   H6   H7
CONECT      C4     3 C5   C3   H8
CONECT      C13    3 C10  O2   N5
CONECT      C7     3 C8   C6   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      C2     3 C3   C1   H12
CONECT      F1     1 C5
CONECT      O1     2 C8   C1
CONECT      C12    3 C9   N3   N2
CONECT      N3     3 C14  C19  C12
CONECT      C16    4 C17  C15  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      N2     2 C12  C11
CONECT      C11    3 N2   N4   C10
CONECT      N4     3 C11  H17  H18
CONECT      C10    3 C13  C11  N1
CONECT      N1     2 C9   C10
CONECT      O2     1 C13
CONECT      N5     3 C20  C13  H19
CONECT      N7     2 C20  H20
CONECT      N6     3 C20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C4
CONECT      H9     1 C7
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C2
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 N4
CONECT      H18    1 N4
CONECT      H19    1 N5
CONECT      H20    1 N7
CONECT      H21    1 N6
CONECT      H22    1 N6
END   
HET    09I             52
HETNAM     09I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl
HETNAM   2 09I -1-benzofuran-2-yl)pyrazine-2-carboxamide
FORMUL      09I    C20 H22 F1 N7 O2

RESIDUE   09J     54
CONECT      C23    4 C24  C22  H1   H2
CONECT      C24    4 C23  C22  H3   H4
CONECT      C22    4 C23  C24  N5   H5
CONECT      N5     3 C22  C21  H6
CONECT      C21    3 N5   O2   C11
CONECT      O2     1 C21
CONECT      C11    3 C21  C10  C12
CONECT      C10    3 C11  C9   H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C20  C9
CONECT      C20    4 C14  H10  H11  H12
CONECT      C9     3 C10  C14  C4
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C1   H13
CONECT      C3     3 C4   O1   N4
CONECT      O1     1 C3
CONECT      N4     3 C3   C7   N3
CONECT      C7     4 N4   C8   H14  H15
CONECT      C8     4 C7   H16  H17  H18
CONECT      N3     3 N4   C1   C2
CONECT      C1     3 C5   N3   N1
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 N3   N2   C6
CONECT      C6     3 C2   C15  C19
CONECT      C15    3 C6   CL1  C16
CONECT      CL1    1 C15
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C6   C18  F1
CONECT      F1     1 C19
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C22
CONECT      H6     1 N5
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
END   
HET    09J             54
HETNAM     09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydr
HETNAM   2 09J o[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-
HETNAM   3 09J methylbenzamide
FORMUL      09J    C24 H21 Cl1 F1 N5 O2

RESIDUE   09K     37
CONECT      C1     4 F1   O1   F2   F3
CONECT      F1     1 C1
CONECT      N1     3 C9   C10  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      F2     1 C1
CONECT      N2     3 N3   C10  HN2
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C1
CONECT      N3     2 N2   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   H8   H8A
CONECT      C9     3 N1   O2   C8
CONECT      C10    3 N1   N2   C12
CONECT      C11    3 N3   C12  C13
CONECT      C12    3 C10  C11  H12
CONECT      C13    4 C11  C14  C15  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C13  C14  H15 H15A
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN2    1 N2
END   
HET    09K             37
HETNAM     09K N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethox
HETNAM   2 09K y)phenyl]acetamide
FORMUL      09K    C15 H14 F3 N3 O2

RESIDUE   09L     55
CONECT      CAJ    4 CAK  CAI  H1   H2
CONECT      CAK    4 CAJ  CAI  H3   H4
CONECT      CAI    4 CAJ  CAK  CAL  H5
CONECT      CAL    3 CAI  OAB  NAE
CONECT      OAB    1 CAL
CONECT      NAE    3 CAL  CAM  CAN
CONECT      CAM    4 NAE  CAO  H6   H7
CONECT      CAO    4 CAM  NAF  H8   H9
CONECT      CAN    4 NAE  CAP  H10  H11
CONECT      CAP    4 CAN  NAF  H12  H13
CONECT      NAF    3 CAO  CAP  CAQ
CONECT      CAQ    3 NAF  OAC  CAR
CONECT      OAC    1 CAQ
CONECT      CAR    3 CAQ  CAS  CAU
CONECT      CAS    3 CAR  CAT  H14
CONECT      CAU    3 CAR  FAA  CAX
CONECT      FAA    1 CAU
CONECT      CAX    3 CAU  CAW  H15
CONECT      CAW    3 CAX  CAT  H16
CONECT      CAT    3 CAS  CAW  CAV
CONECT      CAV    4 CAT  CAY  H17  H18
CONECT      CAY    3 CAV  CAZ  NAG
CONECT      CAZ    3 CAY  CBB  CBA
CONECT      CBB    3 CAZ  CBE  H19
CONECT      CBE    3 CBB  CBF  H20
CONECT      CBF    3 CBE  CBD  H21
CONECT      CBD    3 CBF  CBA  H22
CONECT      CBA    3 CAZ  CBD  CBC
CONECT      CBC    3 CBA  OAD  NAH
CONECT      OAD    1 CBC
CONECT      NAH    3 CBC  NAG  H23
CONECT      NAG    2 CAY  NAH
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAS
CONECT      H15    1 CAX
CONECT      H16    1 CAW
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 CBB
CONECT      H20    1 CBE
CONECT      H21    1 CBF
CONECT      H22    1 CBD
CONECT      H23    1 NAH
END   
HET    09L             55
HETSYN     09L Olaparib
HETNAM     09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-
HETNAM   2 09L 4-fluorobenzyl)phthalazin-1(2H)-one
FORMUL      09L    C24 H23 F1 N4 O3

RESIDUE   09M     46
CONECT      N3     3 C7   C10  O5
CONECT      C4     3 C2   C15  C5
CONECT      N2     3 C6   C5   H1
CONECT      C7     3 N3   C6   O4
CONECT      C6     3 N2   C7   C8
CONECT      C9     3 C8   C14  C10
CONECT      C13    3 C14  C12  H2
CONECT      C8     3 C6   C9   H3
CONECT      C16    3 N1   C17  C15
CONECT      O7     2 P    H4
CONECT      P      4 O7   O1   O2   O3
CONECT      O1     2 P    H5
CONECT      O2     1 P
CONECT      O3     2 P    C1
CONECT      C1     4 O3   C2   H6   H7
CONECT      C2     3 C4   C1   C3
CONECT      C3     3 C2   N1   H8
CONECT      N1     2 C16  C3
CONECT      C17    4 C16  H9   H10  H11
CONECT      C15    3 C4   C16  O6
CONECT      O6     2 C15  H12
CONECT      C5     4 C4   N2   H13  H14
CONECT      C14    3 C9   C13  H15
CONECT      C12    3 C13  C11  H16
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 N3   C9   C11
CONECT      O5     2 N3   H18
CONECT      O4     1 C7
CONECT      H1     1 N2
CONECT      H2     1 C13
CONECT      H3     1 C8
xxCONECT      H4     1 O7
xxCONECT      H5     1 O1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 O6
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 O5
END   
HET    09M             46
HETNAM     09M (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-y
HETNAM   2 09M l)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen 
HETNAM   3 09M phosphate
FORMUL      09M    C17 H18 N3 O7 P1

RESIDUE   09N    137
CONECT      CAR    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAR  CAP  H4   H5
CONECT      CAP    4 CAQ  CAO  H6   H7
CONECT      CAO    4 CAP  CAN  H8   H9
CONECT      CAN    4 CAO  CAM  H10  H11
CONECT      CAM    4 CAN  CAL  H12  H13
CONECT      CAL    4 CAM  CAK  H14  H15
CONECT      CAK    4 CAL  CAJ  H16  H17
CONECT      CAJ    4 CAK  CAI  H18  H19
CONECT      CAI    4 CAJ  CAH  H20  H21
CONECT      CAH    4 CAI  CAG  H22  H23
CONECT      CAG    4 CAH  CAF  H24  H25
CONECT      CAF    4 CAG  CAE  H26  H27
CONECT      CAE    4 CAF  CAD  H28  H29
CONECT      CAD    4 CAE  OAX  CAC  H30
CONECT      OAX    2 CAD  H31
CONECT      CAC    4 CAD  OAV  CAB  H32
CONECT      OAV    2 CAC  H33
CONECT      CAB    4 CAC  CAA  NAS  H34
CONECT      CAA    4 CAB  O1   H35  H36
CONECT      O1     2 CAA  C1
CONECT      C1     4 O1   O5   C2   H37
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H38
CONECT      C6     4 C5   O6   H39  H40
CONECT      O6     2 C6   H41
CONECT      C4     4 C5   O4   C3   H42
CONECT      O4     2 C4   H43
CONECT      C3     4 C4   O3   C2   H44
CONECT      O3     2 C3   H45
CONECT      C2     4 C1   C3   O2   H46
CONECT      O2     2 C2   H47
CONECT      NAS    3 CAB  CAT  H48
CONECT      CAT    3 NAS  OAW  CAU
CONECT      OAW    1 CAT
CONECT      CAU    4 CAT  CAY  H49  H50
CONECT      CAY    4 CAU  CAZ  H51  H52
CONECT      CAZ    4 CAY  CBA  H53  H54
CONECT      CBA    4 CAZ  CBB  H55  H56
CONECT      CBB    4 CBA  CBC  H57  H58
CONECT      CBC    4 CBB  CBD  H59  H60
CONECT      CBD    4 CBC  CBE  H61  H62
CONECT      CBE    4 CBD  CBF  H63  H64
CONECT      CBF    4 CBE  CBG  H65  H66
CONECT      CBG    3 CBF  CBJ  H67
CONECT      CBJ    3 CBG  CBH  H68
CONECT      CBH    4 CBJ  CBI  H69  H70
CONECT      CBI    3 CBH  CBP  H71
CONECT      CBP    3 CBI  CBK  H72
CONECT      CBK    4 CBP  CBL  H73  H74
CONECT      CBL    4 CBK  CBM  H75  H76
CONECT      CBM    4 CBL  CBN  H77  H78
CONECT      CBN    4 CBM  CBO  H79  H80
CONECT      CBO    4 CBN  H81  H82  H83
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAI
CONECT      H21    1 CAI
CONECT      H22    1 CAH
CONECT      H23    1 CAH
CONECT      H24    1 CAG
CONECT      H25    1 CAG
CONECT      H26    1 CAF
CONECT      H27    1 CAF
CONECT      H28    1 CAE
CONECT      H29    1 CAE
CONECT      H30    1 CAD
CONECT      H31    1 OAX
CONECT      H32    1 CAC
CONECT      H33    1 OAV
CONECT      H34    1 CAB
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 C1
CONECT      H38    1 C5
CONECT      H39    1 C6
CONECT      H40    1 C6
CONECT      H41    1 O6
CONECT      H42    1 C4
CONECT      H43    1 O4
CONECT      H44    1 C3
CONECT      H45    1 O3
CONECT      H46    1 C2
CONECT      H47    1 O2
CONECT      H48    1 NAS
CONECT      H49    1 CAU
CONECT      H50    1 CAU
CONECT      H51    1 CAY
CONECT      H52    1 CAY
CONECT      H53    1 CAZ
CONECT      H54    1 CAZ
CONECT      H55    1 CBA
CONECT      H56    1 CBA
CONECT      H57    1 CBB
CONECT      H58    1 CBB
CONECT      H59    1 CBC
CONECT      H60    1 CBC
CONECT      H61    1 CBD
CONECT      H62    1 CBD
CONECT      H63    1 CBE
CONECT      H64    1 CBE
CONECT      H65    1 CBF
CONECT      H66    1 CBF
CONECT      H67    1 CBG
CONECT      H68    1 CBJ
CONECT      H69    1 CBH
CONECT      H70    1 CBH
CONECT      H71    1 CBI
CONECT      H72    1 CBP
CONECT      H73    1 CBK
CONECT      H74    1 CBK
CONECT      H75    1 CBL
CONECT      H76    1 CBL
CONECT      H77    1 CBM
CONECT      H78    1 CBM
CONECT      H79    1 CBN
CONECT      H80    1 CBN
CONECT      H81    1 CBO
CONECT      H82    1 CBO
CONECT      H83    1 CBO
END   
HET    09N            137
HETSYN     09N C20:2-alpha-galactosylceramide
HETNAM     09N (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)
HETNAM   2 09N -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
FORMUL      09N    C44 H83 N1 O9

RESIDUE   09O     28
CONECT      C1     4 C2   N2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     3 C2   C3   H5
CONECT      C3     4 N1   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N2   H11  H12
CONECT      N2     3 C1   C5   C8
CONECT      C6     3 N3   C10  H13
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   C8   H14
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C6   C9   H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C9
CONECT      H16    1 C10
END   
HET    09O             28
HETNAM     09O 1-(pyridin-3-yl)-1,4-diazepane
FORMUL      09O    C10 H15 N3

RESIDUE   09P     35
CONECT      C1     4 N1   C5   H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   N2   H9   H10
CONECT      N2     3 C4   C5   C9
CONECT      C5     4 C1   N2   H11  H12
CONECT      C6     3 C7   N3   H13
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 N2   C8   C10
CONECT      C10    3 C9   N3   H15
CONECT      N3     2 C6   C10
CONECT      O1     2 C7   C11
CONECT      C11    4 O1   C12  H16  H17
CONECT      C12    4 C11  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
END   
HET    09P             35
HETNAM     09P 1-(5-ethoxypyridin-3-yl)-1,4-diazepane
FORMUL      09P    C12 H19 N3 O1

RESIDUE   09Q     38
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C11  N3   H6
CONECT      C8     3 C9   N3   H7
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C7   C10  N1
CONECT      C12    4 C13  N1   H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  N2   H13  H14
CONECT      C15    4 C16  N2   H15  H16
CONECT      C16    4 C15  N1   H17  H18
CONECT      N1     3 C11  C12  C16
CONECT      N2     3 C14  C15  H19
CONECT      N3     2 C7   C8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N2
END   
HET    09Q             38
HETNAM     09Q 1-(5-phenylpyridin-3-yl)-1,4-diazepane
FORMUL      09Q    C16 H19 N3

RESIDUE   09R     28
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   N1   BR1
CONECT      N1     2 C1   C5
CONECT      BR1    1 C5
CONECT      N2     3 C2   C6   C10
CONECT      C6     4 N2   C7   H4   H5
CONECT      C7     4 C6   N3   H6   H7
CONECT      N3     3 C7   C8   H8
CONECT      C8     4 N3   C9   H9  H121
CONECT      C9     4 C8   C10  H10  H14
CONECT      C10    4 N2   C9   H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N3
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H9     1 C8
CONECT     H121    1 C8
CONECT      H10    1 C9
CONECT      H14    1 C9
END   
HET    09R             28
HETNAM     09R 1-(6-bromopyridin-3-yl)-1,4-diazepane
FORMUL      09R    C10 H14 Br1 N3

RESIDUE   09S     35
CONECT      C1     4 C2   N2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     3 C2   C3   H5
CONECT      C3     4 N1   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N2   H11  H12
CONECT      N2     3 C1   C5   C8
CONECT      C6     3 N3   C10  BR1
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   C8   H13
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C6   C9   O1
CONECT      BR1    1 C6
CONECT      O1     2 C10  C11
CONECT      C11    4 O1   C12  H15  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
END   
HET    09S             35
HETNAM     09S 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
FORMUL      09S    C12 H18 Br1 N3 O1

RESIDUE   09T     34
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   CL8  C2
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C20  C14
CONECT      C15    3 C17  C16  C14
CONECT      C17    3 C15  C19  C18
CONECT      C20    3 C13  N10  C19
CONECT      CL8    1 C7
CONECT      C2     3 C7   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C4   C2   H3
CONECT      C9     4 C5   N10  H4   H5
CONECT      N10    3 C20  C9   C11
CONECT      C11    3 N12  N10  H6
CONECT      C19    3 C17  C20  H7
CONECT      C18    4 C17  H8   H9   H10
CONECT      C16    4 C15  H11  H12  H13
CONECT      C14    3 C13  C15  H14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C14
END   
HET    09T             34
HETNAM     09T 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
FORMUL      09T    C16 H14 Cl2 N2

RESIDUE   09U     16
CONECT      C1     4 C2   O1   H1   H2
CONECT      C2     4 C1   C3   C4   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C2   C3   H6   H7
CONECT      C5     4 O1   H8   H9   H10
CONECT      O1     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
END   
HET    09U             16
HETNAM     09U (methoxymethyl)cyclopropane
FORMUL      09U    C5 H10 O1

RESIDUE   09V     13
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C2   C3   H7   H8
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
END   
HET    09V             13
HETNAM     09V cyclopropylmethanol
FORMUL      09V    C4 H8 O1

RESIDUE   09W     46
CONECT      C02    3 C04  N01  N03
CONECT      C04    3 C02  C05  S21
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C22
CONECT      C07    3 C06  C08  S21
CONECT      C08    4 C07  N09 H081 H082
CONECT      C10    3 C12  N09  O11
CONECT      C12    3 C10  C13  C20
CONECT      C13    3 C12  C17  O14
CONECT      C15    4 C16  O14 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C12  C19 H201
CONECT      C22    3 C06  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT      N01    3 C02 H011 H012
CONECT      N03    2 C02 H031
CONECT      N09    3 C08  C10 H091
CONECT      O11    1 C10
CONECT      O14    2 C13  C15
CONECT      S21    2 C04  C07
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H011    1 N01
CONECT     H031    1 N03
CONECT     H091    1 N09
CONECT     H012    1 N01
END   
HET    09W             46
HETNAM     09W ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2
HETNAM   2 09W ,3-dihydro-1-benzofuran-7-carboxamide
FORMUL      09W    C21 H19 N3 O2 S

RESIDUE   09X     26
CONECT      C2     4 C3   C1   O2   H1
CONECT      C3     4 C2   C4   O3   H2
CONECT      C4     4 C3   C5   O4   H3
CONECT      C5     4 C4   O5   H4   H5
CONECT      CAH    4 CAG  BR   H7   H8
CONECT      CAG    3 CAH  OAK  NAF
CONECT      OAK    1 CAG
CONECT      NAF    3 CAG  C1   H9
CONECT      C1     4 C2   NAF  O4   H10
CONECT      O4     2 C4   C1
CONECT      O5     2 C5   H11
CONECT      O3     2 C3   H12
CONECT      O2     2 C2   H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      BR     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 NAF
CONECT      H10    1 C1
CONECT      H11    1 O5
CONECT      H12    1 O3
CONECT      H13    1 O2
END   
HET    09X             26
HETNAM     09X 2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(o
HETNAM   2 09X xidanyl)oxolan-2-yl]ethanamide
FORMUL      09X    C7 H12 Br1 N1 O5

RESIDUE   09Y     48
CONECT      C14    3 C12  N16  O15
CONECT      C19    3 C20  C17  C24
CONECT      C20    3 C19  C21  H1
CONECT      C01    4 O02  H2   H3   H4
CONECT      C03    3 C04  N28  O02
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C26
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C06  N08  H8   H9
CONECT      C09    3 C11  N08  O10
CONECT      C11    3 C09  C12  N18
CONECT      C12    3 C14  C11  O13
CONECT      C17    3 C19  N16  N18
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  H13  H14  H15
CONECT      C26    3 C05  C27  H16
CONECT      C27    3 C26  N28  H17
CONECT      N08    3 C07  C09  H18
CONECT      N16    3 C14  C17  H19
CONECT      N18    2 C11  C17
CONECT      N28    2 C03  C27
CONECT      O02    2 C01  C03
CONECT      O10    1 C09
CONECT      O13    2 C12  H20
CONECT      O15    1 C14
CONECT      H1     1 C20
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 N08
CONECT      H19    1 N16
CONECT      H20    1 O13
END   
HET    09Y             48
HETNAM     09Y 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methy
HETNAM   2 09Y lphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
FORMUL      09Y    C20 H20 N4 O4

RESIDUE   09Z     32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N4     3 C2   C5   HN4
CONECT      C5     3 N4   N6   S9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N10
CONECT      C8     3 C7   S9   C11
CONECT      S9     2 C5   C8
CONECT      N10    3 C7  HN10 HN1A
CONECT      C11    3 C8   C12  O18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  H17
CONECT      O18    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN4    1 N4
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    09Z             32
HETNAM     09Z [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin
HETNAM   2 09Z -3-yl)methanone
FORMUL      09Z    C12 H14 N4 O1 S1

RESIDUE    0A     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    0A              37
HETNAM     0A  L-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      0A     C10 H14 N5 O7 P1

RESIDUE   0A0     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   CM
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   H8
CONECT      OXT    2 C    HXT
CONECT      CM     4 CA  HMC1 HMC2 HMC3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H8     1 OD2
CONECT      HXT    1 OXT
END   
HET    0A0             19
HETNAM     0A0 2-methyl-L-aspartic acid
FORMUL      0A0    C5 H9 N1 O4

RESIDUE   0A1     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   CM
CONECT      CM     4 OH  HMC1 HMC2 HMC3
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    0A1             27
HETNAM     0A1 O-methyl-L-tyrosine
FORMUL      0A1    C10 H13 N1 O3

RESIDUE   0A2     39
CONECT      C01    4 C02  O11 H011 H012
CONECT      C02    4 C01 H021 H022 H023
CONECT      N03    3 C04 H031 H032
CONECT      C04    4 N03  C05  B10  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08 H091 H092
CONECT      B10    4 C04  O11  O12  OXT
CONECT      O11    2 C01  B10
CONECT      O12    2 B10  C18
CONECT      C18    4 O12  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      OXT    2 B10  HXT
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT     H031    1 N03
CONECT     H032    1 N03
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 N09
CONECT     H092    1 N09
CONECT      HXT    1 OXT
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    0A2             39
HETNAM     0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(
HETNAM   2 0A2 1-)
FORMUL      0A2    C9 H24 B1 N2 O3 1-

RESIDUE   0A3     44
CONECT      OG     2 C8   H17
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  H4B
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  HA1  HB2
CONECT      N19    2 C14  C17
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      H5     1 N5
CONECT      H4B    1 O4B
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      HA1    1 N18
CONECT      HB2    1 N18
CONECT      H17    1 OG
END   
HET    0A3             44
HETNAM     0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth
HETNAM   2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih
HETNAM   3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      0A3    C14 H17 N5 O6 S2

RESIDUE   0A4     37
CONECT      OG     2 C8   H14
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4A    1 O4A
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H14    1 OG
END   
HET    0A4             37
HETNAM     0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-
HETNAM   2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic 
HETNAM   3 0A4 acid
FORMUL      0A4    C14 H14 N2 O5 S2

RESIDUE   0A5     14
CONECT      C1     4 C4   BR1  H    HA
CONECT      C2     3 O1   C3   OXT
CONECT      O1     1 C2
CONECT      C3     4 C2   C4   H2   H2A
CONECT      C4     4 C1   C3   H3   H3A
CONECT      OXT    2 C2   HXT
CONECT      BR1    1 C1
CONECT      H      1 C1
CONECT      HA     1 C1
CONECT      H2     1 C3
CONECT      H2A    1 C3
CONECT      H3     1 C4
CONECT      H3A    1 C4
CONECT      HXT    1 OXT
END   
HET    0A5             14
HETNAM     0A5 4-bromobutanoic acid
FORMUL      0A5    C4 H7 Br1 O2

RESIDUE   0A6     21
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O10
CONECT      C03    4 C02  O04  C05  H03
CONECT      O04    2 C03  H04
CONECT      C05    4 C03  C06 H051 H052
CONECT      C06    3 C05  O07  OXT
CONECT      O07    1 C06
CONECT      C08    4 C09  O10 H081 H082
CONECT      C09    4 C08 H091 H092 H093
CONECT      O10    2 C02  C08
CONECT      OXT    2 C06  HOT
CONECT      H03    1 C03
CONECT      H04    1 O04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      HOT    1 OXT
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
END   
HET    0A6             21
HETNAM     0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid
FORMUL      0A6    C6 H10 O5

RESIDUE   0A7     21
CONECT      O01    1 C11
CONECT      C02    3 C03  C07  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C05  O09  OXT
CONECT      O09    1 C08
CONECT      C10    4 C04  C11 H101 H102
CONECT      C11    3 O01  C10  O12
CONECT      O12    2 C11  H12
CONECT      OXT    2 C08  HOT
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H06    1 C06
CONECT      HOT    1 OXT
CONECT      H12    1 O12
END   
HET    0A7             21
HETNAM     0A7 2-(carboxymethyl)benzoic acid
FORMUL      0A7    C9 H8 O4

RESIDUE   0A8     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      SG     2 CB   C1
CONECT      C1     3 SG   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   H1
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   CL1 H3C1 H3C2
CONECT      CL1    1 C3
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    0A8             24
HETNAM     0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine
FORMUL      0A8    C6 H11 Cl1 N2 O3 S1

RESIDUE   0A9     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      CM     4 OXT HMC1 HMC2 HMC3
CONECT      OXT    2 C    CM
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    0A9             26
HETNAM     0A9 methyl L-phenylalaninate
FORMUL      0A9    C10 H13 N1 O2

RESIDUE   0AA     22
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HB
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      O1     2 C    C1
CONECT      C1     4 O1  H1C1 H1C2 H1C3
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    0AA             22
HETNAM     0AA methyl L-valinate
FORMUL      0AA    C6 H13 N1 O2

RESIDUE   0AB     18
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HB
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    3 CB   C1   HG2
CONECT      O1     2 C    C1
CONECT      C1     3 CG2  O1   H1
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG2    1 CG2
CONECT      H1     1 C1
END   
HET    0AB             18
HETNAM     0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one
FORMUL      0AB    C6 H9 N1 O2

RESIDUE   0AC     33
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C2   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 C2   CA1 H1C1 H1C2
CONECT      C2     4 CA   C1   O    H2
CONECT      O      2 C2   H
CONECT      CA1    4 C1   C   HA11 HA12
CONECT      C      3 CA1  O1   OXT
CONECT      O1     1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H2     1 C2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H      1 O
CONECT      HXT    1 OXT
END   
HET    0AC             33
HETNAM     0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid
FORMUL      0AC    C12 H17 N1 O3

RESIDUE   0AD     46
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    HP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C4A  H2
CONECT      C4A    4 N2   C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A H5A1 H5A2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    4 C5A  H17  H18  H19
CONECT      OP3    2 P    H20
xxCONECT      HP1    1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H17    1 C6A
CONECT      H18    1 C6A
CONECT      H19    1 C6A
xxCONECT      H20    1 OP3
END   
HET    0AD             46
HETNAM     0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
FORMUL      0AD    C13 H20 N5 O7 P1

RESIDUE   0AE     91
CONECT      C10    3 C09  C11  C38
CONECT      N12    3 C13  C11  H48
CONECT      C13    4 N12  C14  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C16  N19  H5   H6
CONECT      C20    3 C33  N19  N21
CONECT      C22    3 N21  N23  H7
CONECT      C24    3 C33  N23  N25
CONECT      C26    4 C27  N25  H8   H9
CONECT      C28    3 C27  C29  H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C02    4 C01  C03  C04  H14
CONECT      C03    4 C02  H15  H16  H17
CONECT      C04    4 C02  C41  N05  H18
CONECT      C06    4 C07  N05  H19  H20
CONECT      C07    3 C06  C08  C39
CONECT      C08    3 C07  C09  H21
CONECT      C09    3 C10  C08  H22
CONECT      C11    3 C10  N12  C35
CONECT      C14    4 C13  C15  C18  O34
CONECT      C16    4 C15  C17  H23  H24
CONECT      C18    4 C14  N19  H25  H26
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C27  C31  H30
CONECT      C33    3 C20  C24  H31
CONECT      C35    3 C11  C36  H32
CONECT      C36    3 C35  C37  H33
CONECT      C37    3 C36  C38  H34
CONECT      C38    3 C10  C37  C39
CONECT      C39    3 C07  C38  H36
CONECT      C40    4 C41  N05  H37  H38
CONECT      C41    4 C04  C40  C42  C44
CONECT      C42    4 C41  C43  H39  H40
CONECT      C43    4 C42  C44  H41  H42
CONECT      C44    4 C41  C43  H43  H44
CONECT      N05    4 C04  C06  C40  H35
CONECT      N19    3 C17  C20  C18
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  C24
CONECT      N25    3 C24  C26  H46
CONECT      O34    2 C14  H47
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C06
CONECT      H20    1 C06
CONECT      H21    1 C08
CONECT      H22    1 C09
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H36    1 C39
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 C42
CONECT      H40    1 C42
CONECT      H41    1 C43
CONECT      H42    1 C43
CONECT      H43    1 C44
CONECT      H44    1 C44
CONECT      H46    1 N25
CONECT      H47    1 O34
CONECT      H48    1 N12
CONECT      H35    1 N05
END   
HET    0AE             91
HETNAM     0AE (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[
HETNAM   2 0AE 6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl
HETNAM   3 0AE ]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
FORMUL      0AE    C37 H47 N6 O1 1+

RESIDUE   0AF     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  O1   CH2
CONECT      O1     2 CZ2  H1
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      H1     1 O1
CONECT      HH2    1 CH2
END   
HET    0AF             28
HETNAM     0AF 7-hydroxy-L-tryptophan
FORMUL      0AF    C11 H12 N2 O3

RESIDUE   0AG     31
CONECT      C3     4 C4   H31  H32  H33
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C1
CONECT      C1     3 O2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    0AG             31
HETNAM     0AG N-(ethoxycarbonyl)-L-leucine
FORMUL      0AG    C9 H17 N1 O4

RESIDUE   0AH     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   O2  HBC1 HBC2
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 CB   C1
CONECT      C2     4 C1   BR2 H2C1 H2C2
CONECT      BR2    1 C2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
END   
HET    0AH             19
HETNAM     0AH O-(bromoacetyl)-L-serine
FORMUL      0AH    C5 H8 Br1 N1 O4

RESIDUE   0AI     32
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   O71
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      C5     4 C6   O5   C4   H5
CONECT      O1     2 C1   CM
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HA
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      O71    2 C6   H15
CONECT      H15    1 O71
END   
HET    0AI             32
HETNAM     0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid
HETNAM   2 0AI uronic acid
FORMUL      0AI    C9 H15 N1 O7

RESIDUE   0AJ     19
CONECT      CA     4 CB  HAC1 HAC2 HAC3
CONECT      CB     4 CA   SG   S    HB
CONECT      SG     2 CB   CD
CONECT      CD     4 SG  HDC1 HDC2 HDC3
CONECT      S      2 CB   C1
CONECT      C1     4 S    C2  H1C1 H1C2
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HAC3    1 CA
CONECT      HB     1 CB
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HDC3    1 CD
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
END   
HET    0AJ             19
HETNAM     0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane
FORMUL      0AJ    C5 H12 S2

RESIDUE   0AK     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   C1
CONECT      C1     4 OD2  C2  H1C1 H1C2
CONECT      C2     4 C1   CL  H2C1 H2C2
CONECT      CL     1 C2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
END   
HET    0AK             22
HETNAM     0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid
FORMUL      0AK    C6 H10 Cl1 N1 O4

RESIDUE   0AL     33
CONECT      C1     4 C2   O5   OXT  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7  H7C1 H7C2
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   P
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HC
CONECT      O7     2 C7   H7
CONECT      P      4 O4   O2P  O3P  O4P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O4P    2 P    H4P
CONECT      OXT    2 C1   HOT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HOT    1 OXT
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HC     1 O6
CONECT      H7     1 O7
xxCONECT      H2P    1 O2P
xxCONECT      H4P    1 O4P
END   
HET    0AL             33
HETNAM     0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
FORMUL      0AL    C7 H15 O10 P1

RESIDUE   0AM     56
CONECT      P1     4 O1   O2   O3   O6
CONECT      O1     1 P1
CONECT      O2     2 P1   H1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H3   H4
CONECT      C2     4 C1   O4   C3   H5
CONECT      O4     2 C2   C5
CONECT      C3     4 C2   O5   C4   H6
CONECT      O5     2 C3   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 O4   C4   N1   H7
CONECT      N1     3 C5   C6   C16
CONECT      C6     3 N1   N2   H11
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C16
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8   C9   H26
CONECT      S1     2 S2   C11
CONECT      S2     2 S1   C14
CONECT      C9     4 N3   C10  H12  H13
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 S1   C10  H14  H15
CONECT      C12    4 C13  H20  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 S2   C13  H16  H17
CONECT      N4     2 C8   C15
CONECT      C15    3 N4   N5   H25
CONECT      C16    3 N1   C7   N5
CONECT      N5     2 C15  C16
CONECT      O6     2 P1   H2
xxCONECT      H1     1 O2
xxCONECT      H2     1 O6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 N3
END   
HET    0AM             56
HETNAM     0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di
HETNAM   2 0AM hydrogen phosphate)
FORMUL      0AM    C16 H26 N5 O6 P1 S2

RESIDUE   0AO     28
CONECT      N1     3 C1   HN1  HN2
CONECT      C1     4 N1   C2   C3   H8
CONECT      C2     3 C1   O1   H10
CONECT      C3     4 C1   C4   H11  H12
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   HXT
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C4   C8   C12
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HXT    1 C5
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      O1     1 C2
CONECT      H8     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C7
END   
HET    0AO             28
HETNAM     0AO (2S)-2-amino-3-naphthalen-1-ylpropanal
FORMUL      0AO    C13 H13 N1 O1

RESIDUE   0AP     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H10
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      P1     4 O3'  O11  O21  O31
CONECT      O11    1 P1
CONECT      O21    2 P1   H11
CONECT      O31    2 P1   H12
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 N1   C5   H14
CONECT      OP3    2 P    H15
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
xxCONECT      H10    1 OP2
xxCONECT      H11    1 O21
xxCONECT      H12    1 O31
CONECT      H13    1 C5
CONECT      H14    1 C6
xxCONECT      H15    1 OP3
END   
HET    0AP             39
HETNAM     0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
FORMUL      0AP    C9 H15 N3 O10 P2

RESIDUE   0AR     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      C0B    3 O0C  C1B  NH2
CONECT      O0C    1 C0B
CONECT      C1B    4 C0B  H1B H1BA H1BB
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ   C0B HNH2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    0AR             31
HETNAM     0AR N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoy
HETNAM   2 0AR l]ethanamide
FORMUL      0AR    C8 H16 N4 O3

RESIDUE   0AS     83
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C10    4 C1   C25  C9   C5
CONECT      C25    4 C10 H251 H252 H253
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C18  C14
CONECT      C18    4 C13  C19  C17  H18
CONECT      C19    4 C18  C29  C20  H19
CONECT      C29    4 C19 H291 H292 H293
CONECT      C20    4 C19  C30  C21  H20
CONECT      C30    4 C20 H301 H302 H303
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C17    4 C18  C22  C28  C16
CONECT      C28    3 C17  O29  O28
CONECT      O29    2 C28 HO29
CONECT      O28    1 C28
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C27  C8
CONECT      C27    4 C14 H271 H272 H273
CONECT      C8     4 C9   C14  C26  C7
CONECT      C26    4 C8  H261 H262 H263
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C10  C6   C4   H5
CONECT      C4     4 C3   C5   C24  C23
CONECT      C24    4 C4  H241 H242 H243
CONECT      C23    4 C4   O23 H231 H232
CONECT      O23    2 C23 HO23
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H20    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO29    1 O29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HO23    1 O23
END   
HET    0AS             83
HETSYN     0AS (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-
HETSYN   2 0AS 28-oic acid
HETNAM     0AS asiatic acid
FORMUL      0AS    C30 H48 O5

RESIDUE   0AT     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   O71
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N2     3 C2   C7   HB
CONECT      O1     2 C1   HA
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O71    1 C7
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H15
CONECT      O3P    2 P    H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 N2
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      H5     1 C5
CONECT      HD     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
xxCONECT      H15    1 O2P
xxCONECT      H16    1 O3P
END   
HET    0AT             35
HETNAM     0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra
HETNAM   2 0AT nose
FORMUL      0AT    C8 H16 N1 O9 P1

RESIDUE   0AU     34
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    1 P
CONECT      OP2    2 P    H11
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   I
CONECT      C6     3 N1   C5   H6
CONECT      I      1 C5
CONECT      OXT    2 P    H12
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H6     1 C6
CONECT      H3     1 N3
xxCONECT      H11    1 OP2
xxCONECT      H12    1 OXT
END   
HET    0AU             34
HETNAM     0AU 5-iodouridine 5'-(dihydrogen phosphate)
FORMUL      0AU    C9 H12 I1 N2 O9 P1

RESIDUE   0AV     40
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    1 P
CONECT      OP2    2 P    H15
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1  HA2
CONECT      C4'    4 C5'  O4'  C3'  HA
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HB
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  HD
CONECT      O2'    2 C2'  CM
CONECT      C1'    4 O4'  C2'  N9   HC
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM     4 O2' HMC1 HMC2 HMC3
CONECT      OXT    2 P    H16
CONECT     H5'1    1 C5'
CONECT      HA2    1 C5'
CONECT      HA     1 C4'
CONECT      HB     1 C3'
CONECT      HC     1 C1'
CONECT      H3'    1 O3'
CONECT      HD     1 C2'
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
xxCONECT      H15    1 OP2
xxCONECT      H16    1 OXT
END   
HET    0AV             40
HETNAM     0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate)
FORMUL      0AV    C11 H16 N5 O7 P1

RESIDUE   0AW     46
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C06  C14  S27
CONECT      C17    3 C16  C18  C25
CONECT      C20    4 C21  C19 H202 H201
CONECT      C21    4 C20  O22 H212 H211
CONECT      C24    3 C23  C25 H241
CONECT      C02    3 C04  N01  N03
CONECT      C04    3 C02  C05  S27
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C13  C05  C07
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C07  C11 H121
CONECT      C14    4 C13  N15 H141 H142
CONECT      C16    3 C17  N15  O26
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18  C23
CONECT      C23    3 C24  C19  O22
CONECT      C25    3 C17  C24 H251
CONECT      N01    3 C02 H011  H1
CONECT      N03    2 C02 H031
CONECT      N15    3 C14  C16 H151
CONECT      O22    2 C21  C23
CONECT      O26    1 C16
CONECT      S27    2 C13  C04
CONECT     H101    1 C10
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H251    1 C25
CONECT     H011    1 N01
CONECT     H031    1 N03
CONECT     H151    1 N15
CONECT      H1     1 N01
END   
HET    0AW             46
HETNAM     0AW ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2
HETNAM   2 0AW ,3-dihydro-1-benzofuran-5-carboxamide
FORMUL      0AW    C21 H19 N3 O2 S1

RESIDUE   0AY     37
CONECT      N      3 CA   H1N  H2N
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CD     4 CG   CE   H1D  H2D
CONECT      CE     4 CD   NZ   H1E  H2E
CONECT      NZ     3 CE  H1NZ H2NZ
CONECT      B      3 CA   OXT  O
CONECT      OXT    2 B    C1
CONECT      C1     4 OXT  C2   H11  H21
CONECT      C2     4 C1   H12  H22  H32
CONECT      O      2 B    C3
CONECT      C3     4 O    C5   H13  H23
CONECT      C5     4 C3   H15  H25  H35
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      H1E    1 CE
CONECT      H2E    1 CE
CONECT     H1NZ    1 NZ
CONECT     H2NZ    1 NZ
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H32    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H35    1 C5
END   
HET    0AY             37
HETNAM     0AY diethyl [(1R)-1,5-diaminopentyl]boronate
FORMUL      0AY    C9 H23 B1 N2 O2

RESIDUE   0AZ     18
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   OD1  HG
CONECT      CD     4 N    CG  HD22 HD23
CONECT      OD1    2 CG   HD1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD22    1 CD
CONECT     HD23    1 CD
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    0AZ             18
HETNAM     0AZ (4R)-4-hydroxy-D-proline
FORMUL      0AZ    C5 H9 N1 O3

RESIDUE   0B0     55
CONECT      N1     3 C7   C22  C1
CONECT      N3     2 C2   C3
CONECT      C4     3 C5   N4   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   C3
CONECT      C7     4 N1   C8   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C10    4 C22  C9   N5   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C15    3 C20  C16  N6
CONECT      C17    3 C16  C18  H10
CONECT      C20    3 C15  C19  H11
CONECT      C21    3 C14  N5   O1
CONECT      C22    4 N1   C10  H12  H13
CONECT      C1     3 N1   C6   N2
CONECT      C11    4 C12  N5   H14  H15
CONECT      C12    4 C13  C11  H16  H17
CONECT      C14    4 C13  C21  N6   H18
CONECT      C16    3 C15  C17  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C18  H21
CONECT      C2     3 N3   N2   H22
CONECT      C3     3 N3   C6   N4
CONECT      C9     4 C8   C10  H23  H24
CONECT      N2     2 C1   C2
CONECT      N4     3 C4   C3   H25
CONECT      N5     3 C10  C21  C11
CONECT      N6     3 C15  C14  H26
CONECT      O1     1 C21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C2
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 N4
CONECT      H26    1 N6
END   
HET    0B0             55
HETNAM     0B0 (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)
HETNAM   2 0B0 [1,3'-bipiperidin]-2-one
FORMUL      0B0    C22 H26 N6 O1

RESIDUE   0B1     47
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   C2
CONECT      N2     3 C1   C5   C4
CONECT      C5     4 N2   H1   H2   H3
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   H5   H6
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   C6
CONECT      C2     3 C1   C3   H8
CONECT      C6     4 C3   C21  C7   H10
CONECT      C21    4 C6   C7   H11  H12
CONECT      C7     4 C6   C21  C8   H13
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C11  C9   C14
CONECT      C9     3 C8   C10  H17
CONECT      C14    3 C10  C20  C15
CONECT      C20    3 C14  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C16  H20
CONECT      C16    3 C18  C15  O2
CONECT      C15    3 C14  C16  H21
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   H22  H23  H24
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H8     1 C2
CONECT      H10    1 C6
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C7
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C18
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
END   
HET    0B1             47
HETNAM     0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cycloprop
HETNAM   2 0B1 yl]-3-methylpyrimidin-4(3H)-one
FORMUL      0B1    C21 H21 N3 O2

RESIDUE   0B2     38
CONECT      N28    3 C29  H28  H2
CONECT      C29    4 N28  C30  C31  H29
CONECT      C30    4 C29  C41  H30  H31
CONECT      C41    4 C30  C42  C46  H32
CONECT      C42    4 C41  C43  H33  H34
CONECT      C43    4 C42  C44  H35  H36
CONECT      C44    4 C43  C45  H37  H38
CONECT      C45    4 C44  C46  H39  H40
CONECT      C46    4 C41  C45  H41  H42
CONECT      C31    3 C29  O32  C37
CONECT      O32    1 C31
CONECT      C37    4 C31  C38  C39  H45
CONECT      C38    4 C37  H46  H47  H48
CONECT      C39    4 C37  O40  H49  H50
CONECT      O40    2 C39  H51
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C43
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 C46
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      H49    1 C39
CONECT      H50    1 C39
CONECT      H51    1 O40
CONECT      H2     1 N28
END   
HET    0B2             38
HETNAM     0B2 (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3
HETNAM   2 0B2 -one
FORMUL      0B2    C12 H23 N1 O2

RESIDUE   0B3     37
CONECT      O      1 C5
CONECT      C5     3 O    N3   C6
CONECT      N3     3 C5   C4   C3
CONECT      C4     4 N3   H1   H2   H3
CONECT      C3     3 N3   N2   N1
CONECT      N2     3 C3   H4   H5
CONECT      N1     2 C3   C2
CONECT      C6     4 C5   C2   H6   H7
CONECT      C2     4 N1   C6   C1   C7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C7     4 C2   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C11    3 C12  C10  H18
CONECT      C10    3 C9   C11  H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C10
END   
HET    0B3             37
HETNAM     0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydro
HETNAM   2 0B3 pyrimidin-4(3H)-one
FORMUL      0B3    C14 H19 N3 O1

RESIDUE   0B4     38
CONECT      O      1 C5
CONECT      C5     3 O    N3   C6
CONECT      N3     3 C5   C4   C3
CONECT      C4     4 N3   H1   H2   H3
CONECT      C3     3 N3   N2   N1
CONECT      N2     3 C3   H5   H6
CONECT      N1     2 C3   C2
CONECT      C6     4 C5   C2   H10  H11
CONECT      C2     4 N1   C6   C1   C7
CONECT      C1     4 C2   H12  H13  H14
CONECT      C7     4 C2   C9   C8   H15
CONECT      C9     4 C7   C8   H16  H17
CONECT      C8     4 C7   C9   C10  H18
CONECT      C10    3 C8   C15  C11
CONECT      C15    3 C10  C14  H19
CONECT      C14    3 C15  C13  H20
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C11    3 C10  C12  H23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C11
END   
HET    0B4             38
HETNAM     0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropy
HETNAM   2 0B4 l]-5,6-dihydropyrimidin-4(3H)-one
FORMUL      0B4    C15 H19 N3 O1

RESIDUE   0B5     50
CONECT      F4     1 C18
CONECT      C18    3 F4   C7   C17
CONECT      C7     3 C18  C1   C8
CONECT      C1     4 C7   N1   C2   C
CONECT      N1     2 C1   C6
CONECT      C6     3 N1   N    O
CONECT      N      3 C6   H1   H2
CONECT      O      2 C6   C3
CONECT      C3     4 O    C4   C2   H3
CONECT      C4     4 C3   F1   F2   C5
CONECT      F1     1 C4
CONECT      F2     1 C4
CONECT      C5     4 C4   H4   H5   H6
CONECT      C2     4 C1   C3   F    H7
CONECT      F      1 C2
CONECT      C      4 C1   H8   H9   H10
CONECT      C17    3 C18  C16  H11
CONECT      C16    3 C17  C9   H12
CONECT      C9     3 C16  C8   N2
CONECT      C8     3 C7   C9   H13
CONECT      N2     3 C9   C10  H14
CONECT      C10    3 N2   O2   C11
CONECT      O2     1 C10
CONECT      C11    3 C10  C15  N3
CONECT      C15    3 C11  N4   H15
CONECT      N4     2 C15  C13
CONECT      C13    3 N4   C12  O1
CONECT      C12    3 C13  N3   H16
CONECT      N3     2 C11  C12
CONECT      O1     2 C13  C14
CONECT      C14    4 O1   F3   H17  H18
CONECT      F3     1 C14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C17
CONECT      H12    1 C16
CONECT      H13    1 C8
CONECT      H14    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
END   
HET    0B5             50
HETNAM     0B5 ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluora
HETNAM   2 0B5 nyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-
HETNAM   3 0B5 4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-
HETNAM   4 0B5 2-carboxamide
FORMUL      0B5    C19 H18 F5 N5 O3

RESIDUE   0B6     43
CONECT      F2     1 C19
CONECT      C19    3 F2   C7   C18
CONECT      C7     3 C19  C2   C8
CONECT      C2     4 C7   N2   C3   C1
CONECT      N2     2 C2   C6
CONECT      C6     3 N2   N1   O1
CONECT      N1     3 C6   H1   H2
CONECT      O1     2 C6   C4
CONECT      C4     3 O1   C5   C3
CONECT      C5     4 C4   F1   H3   H4
CONECT      F1     1 C5
CONECT      C3     3 C2   C4   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C18    3 C19  C17  H9
CONECT      C17    3 C18  C9   H10
CONECT      C9     3 C17  C8   N3
CONECT      C8     3 C7   C9   H11
CONECT      N3     3 C9   C10  H12
CONECT      C10    3 N3   O2   C11
CONECT      O2     1 C10
CONECT      C11    3 C10  C15  N4
CONECT      C15    3 C11  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C13  N4   H15
CONECT      N4     2 C11  C12
CONECT      C16    2 C13  N5
CONECT      N5     1 C16
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C8
CONECT      H12    1 N3
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C12
END   
HET    0B6             43
HETNAM     0B6 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-
HETNAM   2 0B6 1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2
HETNAM   3 0B6 -carboxamide
FORMUL      0B6    C19 H15 F2 N5 O2

RESIDUE   0B7     45
CONECT      C02    3 C04  N01  N03
CONECT      C04    3 C02  C05  S21
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C22
CONECT      C07    3 C06  C08  S21
CONECT      C08    4 C07  N09 H082 H081
CONECT      C10    3 C12  N09  O11
CONECT      C12    3 C10  C13  C20
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15  N18
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  N18 H171
CONECT      C19    3 C15  C20 H191
CONECT      C20    3 C12  C19 H201
CONECT      C22    3 C06  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT      N01    3 C02 H011 H012
CONECT      N03    2 C02 H031
CONECT      N09    3 C08  C10 H091
CONECT      N18    3 C14  C17 H181
CONECT      O11    1 C10
CONECT      S21    2 C04  C07
CONECT     H051    1 C05
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H011    1 N01
CONECT     H031    1 N03
CONECT     H091    1 N09
CONECT     H181    1 N18
CONECT     H012    1 N01
END   
HET    0B7             45
HETNAM     0B7 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1
HETNAM   2 0B7 ~{H}-indole-6-carboxamide
FORMUL      0B7    C21 H18 N4 O S

RESIDUE   0B8     77
CONECT      C13    3 C12  C14  N16
CONECT      C15    3 C22  C9   C14
CONECT      C17    3 N16  N18  O23
CONECT      C21    4 N16  H1   H2   H3
CONECT      C22    4 C15  H4   H5   H6
CONECT      C24    4 C25  N18  H7   H8
CONECT      C28    4 C29  O26  H9   H10
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H13  H14
CONECT      C3     4 C2   C4   H15  H16
CONECT      C4     3 C3   C5   O47
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      C8     3 C5   C9   O10
CONECT      C9     3 C15  C8   C11
CONECT      C11    3 C9   C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C14    3 C13  C15  C19
CONECT      C19    3 C14  N18  O20
CONECT      C25    3 C24  O26  O27
CONECT      C29    4 C28  O30  H21  H22
CONECT      C31    3 C32  C36  O30
CONECT      C32    3 C31  C33  C45
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  C40
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C31  C35  H24
CONECT      C37    3 C33  C38  C41
CONECT      C38    3 C37  C39  C44
CONECT      C39    3 C38  C40  H25
CONECT      C40    3 C34  C39  H26
CONECT      C41    3 C37  C42  C46
CONECT      C42    3 C41  C43  H27
CONECT      C43    3 C42  C44  H28
CONECT      C44    3 C38  C43  H29
CONECT      C45    3 C32  C46  H30
CONECT      C46    3 C41  C45  H31
CONECT      N16    3 C13  C17  C21
CONECT      N18    3 C17  C24  C19
CONECT      O7     2 C6   H32
CONECT      O10    1 C8
CONECT      O20    1 C19
CONECT      O23    1 C17
CONECT      O26    2 C28  C25
CONECT      O27    1 C25
CONECT      O30    2 C29  C31
CONECT      O47    1 C4
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C42
CONECT      H28    1 C43
CONECT      H29    1 C44
CONECT      H30    1 C45
CONECT      H31    1 C46
CONECT      H32    1 O7
END   
HET    0B8             77
HETNAM     0B8 2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylid
HETNAM   2 0B8 ene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carb
HETNAM   3 0B8 onyl-quinazolin-3-yl]ethanoate
FORMUL      0B8    C37 H30 N2 O8

RESIDUE   0B9     55
CONECT      N1     3 C18  C2   C3
CONECT      N3     3 C8   C12  H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C18  N2   H6
CONECT      C7     3 C8   N2   O1
CONECT      C8     4 N3   C7   C9   H7
CONECT      C10    4 C11  C9   H8   H9
CONECT      C13    3 C12  C14  H10
CONECT      C15    3 C14  C16  H11
CONECT      C17    3 C12  C16  H12
CONECT      C20    3 C1   N5   N6
CONECT      C21    3 C22  N6   H13
CONECT      C22    3 C21  C1   H14
CONECT      C1     3 C20  C22  C2
CONECT      C11    4 C10  C9   H15  H16
CONECT      C12    3 N3   C13  C17
CONECT      C14    3 C13  C15  F1
CONECT      C16    3 C15  C17  CL1
CONECT      C18    4 N1   C6   H17  H18
CONECT      C19    3 N4   N5   H19
CONECT      C2     3 N1   C1   N4
CONECT      C3     4 N1   C4   H20  H21
CONECT      C9     4 C8   C10  C11  H22
CONECT      F1     1 C14
CONECT      N2     3 C6   C7   H23
CONECT      N4     2 C19  C2
CONECT      N5     2 C20  C19
CONECT      N6     3 C20  C21  H24
CONECT      O1     1 C7
CONECT      CL1    1 C16
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C9
CONECT      H23    1 N2
CONECT      H24    1 N6
END   
HET    0B9             55
HETNAM     0B9 (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)
HETNAM   2 0B9 -1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acet
HETNAM   3 0B9 amide
FORMUL      0B9    C22 H24 Cl1 F1 N6 O1

RESIDUE   0BA     76
CONECT      C10    3 C07  C11  H1
CONECT      C13    3 C09  C11  C14
CONECT      C17    4 C21  C16  C18  O32
CONECT      C20    4 C19  N22  H2   H3
CONECT      C21    4 C17  N22  H4   H5
CONECT      C28    3 C23  C27  C29
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      C04    4 C02  C35  N05  H13
CONECT      C06    4 C07  N05  H14  H15
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C13  C08  H17
CONECT      C11    3 C10  C13  O12
CONECT      C14    3 C13  N15  O33
CONECT      C16    4 C17  N15  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C20  C18  H22  H23
CONECT      C23    3 C28  N22  N24
CONECT      C25    3 N24  N26  H24
CONECT      C27    3 C28  N26  N31
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  N31  H26
CONECT      C34    4 C35  N05  H27  H28
CONECT      C35    4 C04  C34  C36  C38
CONECT      C36    4 C35  C37  H29  H30
CONECT      C37    4 C36  C38  H31  H32
CONECT      C38    4 C35  C37  H33  H34
CONECT      N05    3 C04  C06  C34
CONECT      N15    3 C14  C16  H36
CONECT      N22    3 C20  C21  C23
CONECT      N24    2 C23  C25
CONECT      N26    2 C25  C27
CONECT      N31    3 C27  C30  H37
CONECT      O12    2 C11  H38
CONECT      O32    2 C17  H39
CONECT      O33    1 C14
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C25
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H36    1 N15
CONECT      H37    1 N31
CONECT      H38    1 O12
CONECT      H39    1 O32
END   
HET    0BA             76
HETNAM     0BA 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyri
HETNAM   2 0BA midin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-y
HETNAM   3 0BA l-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
FORMUL      0BA    C29 H38 N6 O3

RESIDUE   0BB     47
CONECT      C1     4 N11  C12  H1   H1A
CONECT      O1     1 C10
CONECT      C3     3 C4   C8   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  C17
CONECT      C10    3 O1   N9   N11
CONECT      N11    3 C1   C7   C10
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  C39  H13 H13A
CONECT      C17    4 N9   C18  H17 H17A
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  S21  C26
CONECT      S21    2 C20  C22
CONECT      C22    3 C18  S21  H22
CONECT      C23    3 C19  C24  C34
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C34    4 C23  H34 H34A H34B
CONECT      C39    3 C13  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39 HO41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT     HO41    1 O41
END   
HET    0BB             47
HETNAM     0BB 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-
HETNAM   2 0BB dihydro-1H-benzimidazol-1-yl}butanoic acid
FORMUL      0BB    C21 H20 N2 O3 S1

RESIDUE   0BC     49
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAB    4 CAV  H4   H5   H6
CONECT      CAE    3 CAF  CAX  H7
CONECT      CAF    3 CAE  CBD  H8
CONECT      CAG    3 NAN  SAU  H9
CONECT      CAH    3 CBB  SAU  H10
CONECT      CAI    3 CAY  CAZ  H11
CONECT      CAJ    3 CAY  CBA  H12
CONECT      CAK    3 CAZ  CBA  H13
CONECT      CAL    3 CAX  CBC  H14
CONECT      CAM    4 CAA  OAT  H15  H16
CONECT      CAV    3 CAB  CAX  OAC
CONECT      CAW    3 CAY  NAR  OAD
CONECT      CAX    3 CAE  CAL  CAV
CONECT      CAY    3 CAI  CAJ  CAW
CONECT      CAZ    3 CAI  CAK  CBB
CONECT      CBA    3 CAJ  CAK  CBE
CONECT      CBB    3 CAH  CAZ  NAN
CONECT      CBC    3 CAL  CBD  NAR
CONECT      CBD    3 CAF  CBC  OAT
CONECT      CBE    3 CBA  NAP  NAQ
CONECT      NAN    2 CAG  CBB
CONECT      NAO    3 NAP  NAS  H17
CONECT      NAP    2 CBE  NAO
CONECT      NAQ    2 CBE  NAS
CONECT      NAR    3 CAW  CBC  H18
CONECT      NAS    2 NAO  NAQ
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT      OAT    2 CAM  CBD
CONECT      SAU    2 CAG  CAH
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 NAO
CONECT      H18    1 NAR
END   
HET    0BC             49
HETNAM     0BC ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetr
HETNAM   2 0BC azol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
FORMUL      0BC    C21 H18 N6 O3 S1

RESIDUE   0BD     72
CONECT      C1     4 C2   C6   O49  H1
CONECT      C2     4 C1   C3   O55  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C57  H4
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   O16  H6
CONECT      O7     2 C3   C10
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19  C    H18
CONECT      C19    4 C18  C22  H19 H19A
CONECT      C22    4 C19  C14  C13  H22
CONECT      O49    2 C1  HO49
CONECT      O55    2 C2  HO55
CONECT      C57    4 C4   O61  H57 H57A
CONECT      O61    2 C57 HO61
CONECT      C10    4 O7   O71  C17  H10
CONECT      C14    4 C22  H14 H14A H14B
CONECT      C13    4 C22  H13 H13A H13B
CONECT      C      4 C18  C12  H    HA
CONECT      C12    4 C    C16  C15  H12
CONECT      C16    4 C12  H16 H16A H16B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      O71    2 C10 C181
CONECT      C17    4 C10 C191  O8   H31
CONECT     C181    4 O71  C20  C21  H32
CONECT     C191    4 C17  C20  O9   H33
CONECT      C20    4C181 C191  O10  H34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     HO49    1 O49
CONECT     HO55    1 O55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO61    1 O61
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      O8     2 C17  H37
CONECT      H31    1 C17
CONECT      C21    4C181  H35  O11  H36
CONECT      H32    1C181
CONECT      O9     2C191  H38
CONECT      H33    1C191
CONECT      O10    2 C20  H39
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      O11    2 C21  H40
CONECT      H36    1 C21
CONECT      H37    1 O8
CONECT      H38    1 O9
CONECT      H39    1 O10
CONECT      H40    1 O11
END   
HET    0BD             72
HETSYN     0BD 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside
HETNAM     0BD 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranos
HETNAM   2 0BD yl-beta-D-glucopyranoside
FORMUL      0BD    C21 H40 O11

RESIDUE   0BE      1
END   
HET    0BE              1
HETNAM     0BE BERYLLIUM
FORMUL      0BE    Be1 2+

RESIDUE   0BF     54
CONECT      C01    4 C06  N02  H1   H2
CONECT      C03    4 C04  N02  H3   H4
CONECT      C04    4 C03  C05  H5   H23
CONECT      C05    4 C04  C06  N10  S07
CONECT      C06    4 C01  C05  H6   H24
CONECT      C08    4 C09  S07  H7   H8
CONECT      C09    3 C08  N10  O14
CONECT      C11    3 C12  N02  O13
CONECT      C12    4 C11  H9   H10  CL
CONECT      C15    4 C16  N10  H12  H13
CONECT      C16    3 C15  C20  O17
CONECT      C18    3 C19  C21  O17
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C16  C19  H15
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  C30
CONECT      C27    3 C25  C28  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C26  C29  H22
CONECT      N02    3 C01  C03  C11
CONECT      N10    3 C05  C09  C15
CONECT      O13    1 C11
CONECT      O14    1 C09
CONECT      O17    2 C16  C18
CONECT      S07    2 C05  C08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      CL     1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C04
CONECT      H24    1 C06
END   
HET    0BF             54
HETNAM     0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl
HETNAM   2 0BF )methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
FORMUL      0BF    C24 H23 Cl1 N2 O3 S1

RESIDUE   0BG     44
CONECT      N1     2 C1   C19
CONECT      N3     3 C5   C6   C18
CONECT      C4     3 C5   C1   C3
CONECT      C5     3 N3   C4   N6
CONECT      C6     4 N3   H1   H2   H3
CONECT      C10    3 C11  N4   O1
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C12  C16  H6
CONECT      C1     3 N1   C4   N2
CONECT      C11    4 C10  N5   H7   H8
CONECT      C12    3 C13  C17  N5
CONECT      C14    3 C13  C15  H9
CONECT      C16    3 C15  C17  H10
CONECT      C18    4 N3   C9   H11  H12
CONECT      C19    3 N1   N6   H13
CONECT      C2     3 C3   N2   H14
CONECT      C3     3 C4   C2   H15
CONECT      C9     4 C18  N4   H16  H17
CONECT      N2     3 C1   C2   H18
CONECT      N4     3 C10  C9   H19
CONECT      N5     3 C11  C12  H20
CONECT      N6     2 C5   C19
CONECT      O1     1 C10
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 N2
CONECT      H19    1 N4
CONECT      H20    1 N5
END   
HET    0BG             44
HETNAM     0BG N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethy
HETNAM   2 0BG l}-N~2~-phenylglycinamide
FORMUL      0BG    C17 H20 N6 O1

RESIDUE   0BH     90
CONECT      C10    3 C07  C11  H1
CONECT      C13    3 C09  C11  C14
CONECT      C17    4 C21  C16  C18  O40
CONECT      C20    4 C19  N22  H2   H3
CONECT      C21    4 C17  N22  H4   H5
CONECT      C24    3 C23  C25  H6
CONECT      C28    3 C27  C29  C33
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C04  H11
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    4 C02  C43  N05  H15
CONECT      C06    4 C07  N05  H16  H17
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H18
CONECT      C09    3 C13  C08  H19
CONECT      C11    3 C10  C13  O12
CONECT      C14    3 C13  N15  O41
CONECT      C16    4 C17  N15  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C20  C18  H24  H25
CONECT      C23    3 C24  N22  N39
CONECT      C25    3 C24  N26  N37
CONECT      C27    4 C28  N26  H26  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C31  C33  S36
CONECT      C33    3 C28  C32  C34
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  S36  H32
CONECT      C38    3 N37  N39  H34
CONECT      C42    4 C43  N05  H35  H36
CONECT      C43    4 C04  C42  C44  C46
CONECT      C44    4 C43  C45  H37  H38
CONECT      C45    4 C44  C46  H39  H40
CONECT      C46    4 C43  C45  H41  H42
CONECT      N05    3 C04  C06  C42
CONECT      N15    3 C14  C16  H44
CONECT      N22    3 C20  C21  C23
CONECT      N26    3 C25  C27  H45
CONECT      N37    2 C25  C38
CONECT      N39    2 C23  C38
CONECT      O12    2 C11  H46
CONECT      O40    2 C17  H47
CONECT      O41    1 C14
CONECT      S36    2 C32  C35
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H34    1 C38
CONECT      H35    1 C42
CONECT      H36    1 C42
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 C46
CONECT      H44    1 N15
CONECT      H45    1 N26
CONECT      H46    1 O12
CONECT      H47    1 O40
END   
HET    0BH             90
HETNAM     0BH N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidi
HETNAM   2 0BH n-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-
HETNAM   3 0BH [[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]
HETNAM   4 0BH benzamide
FORMUL      0BH    C36 H44 N6 O3 S1

RESIDUE   0BI     87
CONECT      N1     3 C3   C50  HN1
CONECT      C3     4 N1   C5   C52  H3
CONECT      C5     4 C3   C8   H5   H5A
CONECT      C8     3 C5   C9   C16
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C12  O18
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C8   C14  H16
CONECT      O18    2 C11  C19
CONECT      C19    4 O18  C22  H19 H19A
CONECT      C22    4 C19  C25  H22 H22A
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C28    4 C25  N31  H28 H28A
CONECT      N31    3 C28  C33 HN31
CONECT      C33    3 N31  C34  C40
CONECT      C34    3 C33  C36  H34
CONECT      C36    3 C34  C37  C50
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C37  C40  C42
CONECT      C40    3 C33  C39  H40
CONECT      C42    4 C39  O45  H42 H42A
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H46 H46A H46B
CONECT      C50    3 N1   C36  O51
CONECT      O51    1 C50
CONECT      C52    4 C3   O54  C56  H52
CONECT      O54    2 C52 HO54
CONECT      C56    4 C52  N59  H56 H56A
CONECT      N59    3 C56  C61 HN59
CONECT      C61    4 N59  C62  C65  C68
CONECT      C62    4 C61  C65  H62 H62A
CONECT      C65    4 C61  C62  H65 H65A
CONECT      C68    3 C61  C69  C76
CONECT      C69    3 C68  C71  H69
CONECT      C71    3 C69  C72  C78
CONECT      C72    3 C71  C74  H72
CONECT      C74    3 C72  C76  H74
CONECT      C76    3 C68  C74  H76
CONECT      C78    4 C71  C80  C84  H78
CONECT      C80    4 C78  H80 H80A H80B
CONECT      C84    4 C78  H84 H84A H84B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN31    1 N31
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H52    1 C52
CONECT     HO54    1 O54
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN59    1 N59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H69    1 C69
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT     H84B    1 C84
END   
HET    0BI             87
HETSYN     0BI (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopro
HETSYN   2 0BI pylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tri
HETSYN   3 0BI cyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hex
HETSYN   4 0BI aen-2-one
HETNAM     0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]c
HETNAM   2 0BI yclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-
HETNAM   3 0BI diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17
HETNAM   4 0BI ,19-hexaen-2-one
FORMUL      0BI    C35 H45 N3 O4

RESIDUE   0BJ     36
CONECT      C14    3 C13  C15  O23
CONECT      C5     4 O4   H1   H2   H3
CONECT      C6     3 C8   C1   H4
CONECT      C11    3 C10  C13  O12
CONECT      C8     3 C6   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C13    3 C14  C11  C1
CONECT      C1     3 C6   C13  C2
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C16  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C2     3 C1   O3   O4
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C15  C20  O22
CONECT      O12    2 C11  H12
CONECT      O17    2 C16  H13
CONECT      O22    2 C21  H14
CONECT      O23    1 C14
CONECT      O3     1 C2
CONECT      O4     2 C5   C2
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 O12
CONECT      H13    1 O17
CONECT      H14    1 O22
END   
HET    0BJ             36
HETNAM     0BJ methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-o
HETNAM   2 0BJ xidanyl-benzoate
FORMUL      0BJ    C16 H14 O6

RESIDUE   0BK     55
CONECT      C1     4 O2   H2   H1   H3
CONECT      C3     3 C4   O2   N8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C9
CONECT      C7     3 N6   N8   H5
CONECT      C12    3 C18  N11  C13
CONECT      C15    3 C17  C14  F16
CONECT      C17    3 C15  C18  C19
CONECT      C18    3 C12  C17  H9
CONECT      C19    4 C17  C20  C22  N28
CONECT      C23    4 C24  C22  H14  H15
CONECT      C24    4 C23  C25  C26  S29
CONECT      C30    4 S29  H22  H23  H21
CONECT      O2     2 C1   C3
CONECT      N6     2 C5   C7
CONECT      N8     2 C3   C7
CONECT      C9     3 C5   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C12  C9   H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      F16    1 C15
CONECT      C20    4 C19  F21  H11  H10
CONECT      F21    1 C20
CONECT      C22    4 C19  C23  H13  H12
CONECT      C25    4 C24  H18  H17  H16
CONECT      C26    3 C24  N27  N28
CONECT      N27    3 C26  H19  H20
CONECT      N28    2 C19  C26
CONECT      S29    4 C24  C30  O31  O32
CONECT      O31    1 S29
CONECT      O32    1 S29
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H9     1 C18
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H21    1 C30
CONECT      H6     1 N11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H11    1 C20
CONECT      H10    1 C20
CONECT      H13    1 C22
CONECT      H12    1 C22
CONECT      H18    1 C25
CONECT      H17    1 C25
CONECT      H16    1 C25
CONECT      H19    1 N27
CONECT      H20    1 N27
END   
HET    0BK             55
HETNAM     0BK N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfon
HETNAM   2 0BK yl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluoroph
HETNAM   3 0BK enyl}-6-methoxypyrimidine-4-carboxamide
FORMUL      0BK    C20 H23 F2 N5 O4 S1

RESIDUE   0BL     49
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    4 C01  C03  C06 H021
CONECT      C03    4 C02  C11  O04 H031
CONECT      C05    3 C06  C10  O04
CONECT      C06    3 C02  C05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C05  C09 H101
CONECT      C11    3 C03  N13  O12
CONECT      C14    4 C15  N13 H141 H142
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C20  S19
CONECT      C20    3 C18  N21  N22
CONECT      C23    3 C16  C24  C28
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C23  C27 H281
CONECT      N13    3 C11  C14 H131
CONECT      N21    3 C20 H212 H211
CONECT      N22    2 C20 H221
CONECT      O04    2 C03  C05
CONECT      O12    1 C11
CONECT      S19    2 C15  C18
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H131    1 N13
CONECT     H212    1 N21
CONECT     H221    1 N22
CONECT     H211    1 N21
END   
HET    0BL             49
HETNAM     0BL (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-
HETNAM   2 0BL 2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carbox
HETNAM   3 0BL amide
FORMUL      0BL    C22 H21 N3 O2 S

RESIDUE   0BM     67
CONECT      S10    4 O11  O12  C13  N9
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 S10 H113 H213 H313
CONECT      N9     3 S10  C8   HN9
CONECT      C8     4 N9   C15  C7   H8
CONECT      C15    3 C8   O16  N17
CONECT      O16    1 C15
CONECT      C7     4 C8   C6   H17  H27
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N17    3 C15  C21  C18
CONECT      C21    4 N17  C22  C20  H21
CONECT      C22    3 C21  O23  N24
CONECT      O23    1 C22
CONECT      C20    4 C21  C19 H120 H220
CONECT      C19    4 C20  C18 H119 H219
CONECT      C18    4 N17  C19 H118 H218
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C26 H125 H225
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H127 H227
CONECT      C28    4 C27  N29 H128 H228
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H130 H230
CONECT      C31    4 C26  C30 H131 H231
CONECT      C32    3 N29  N33  N34
CONECT      N33    3 C32 H133 H233
CONECT      N34    2 C32 H134
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H313    1 C13
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     HN24    1 N24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT      H26    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H133    1 N33
CONECT     H233    1 N33
CONECT     H134    1 N34
END   
HET    0BM             67
HETNAM     0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpi
HETNAM   2 0BM peridin-4-yl)methyl]-L-prolinamide
FORMUL      0BM    C22 H34 N6 O4 S1

RESIDUE   0BN     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C9   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N2     3 C10  H3   H4
CONECT      N3     2 C10  H5
CONECT      C3     3 C4   C8   C9
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C3   C7   H9
CONECT      C9     4 CA   C3   H10  H11
CONECT      C10    3 N2   N3   C6
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0BN             28
HETNAM     0BN 4-carbamimidoyl-L-phenylalanine
FORMUL      0BN    C10 H13 N3 O2

RESIDUE   0BP     20
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C12    3 C11  C7   H3
CONECT      C11    3 C12  C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C9     3 C10  N8   H6
CONECT      N8     2 C9   C7
CONECT      C7     3 C2   C12  N8
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 N1   C5   H8
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C5
CONECT      H8     1 C6
END   
HET    0BP             20
HETNAM     0BP 2,2'-bipyridine
FORMUL      0BP    C10 H8 N2

RESIDUE   0BQ     22
CONECT      N3     3 C2   N5   H1
CONECT      C6     3 N5   N7   C9
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      O1     1 C2
CONECT      C2     3 N3   O1   N7
CONECT      N5     2 N3   C6
CONECT      N7     3 C6   C2   H4
CONECT      C9     3 C6   N10  N17
CONECT      N10    3 C9   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C11  H6
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C15  C11  N17
CONECT      N17    2 C9   C16
CONECT      H1     1 N3
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 N7
CONECT      H5     1 N10
CONECT      H6     1 C12
CONECT      H7     1 C14
END   
HET    0BQ             22
HETNAM     0BQ 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3
HETNAM   2 0BQ -one
FORMUL      0BQ    C9 H7 N5 O1

RESIDUE   0BR     50
CONECT      CAX    4 OAB  H1   H2   H3
CONECT      OAB    2 CAX  CAV
CONECT      CAV    3 OAB  CAS  CAW
CONECT      CAS    3 CAV  CAP  H4
CONECT      CAP    3 CAS  CAR  CAN
CONECT      CAW    3 CAV  CAU  H5
CONECT      CAU    3 CAW  CAR  H6
CONECT      CAR    3 CAP  CAU  NAD
CONECT      NAD    2 CAR  CAT
CONECT      CAT    3 NAD  CAQ  H7
CONECT      CAQ    3 CAT  CAN  H8
CONECT      CAN    3 CAP  CAQ  CAL
CONECT      CAL    4 CAN  OAA  CAF  H9
CONECT      OAA    2 CAL  H10
CONECT      CAF    4 CAL  CAG  NAC  H11
CONECT      CAG    4 CAF  CAE  H12  H13
CONECT      CAE    4 CAG  CAI  CAH  H14
CONECT      CAI    4 CAE  CAK  H15  H16
CONECT      CAK    4 CAI  NAC  H17  H18
CONECT      NAC    3 CAF  CAK  CAJ
CONECT      CAJ    4 NAC  CAH  H20  H21
CONECT      CAH    4 CAE  CAJ  CAM  H22
CONECT      CAM    4 CAH  CAO  H23  H24
CONECT      CAO    4 CAM  H25  H26  H27
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAS
CONECT      H5     1 CAW
CONECT      H6     1 CAU
CONECT      H7     1 CAT
CONECT      H8     1 CAQ
CONECT      H9     1 CAL
CONECT      H10    1 OAA
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAE
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAH
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAO
END   
HET    0BR             50
HETNAM     0BR (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-o
HETNAM   2 0BR l
FORMUL      0BR    C20 H26 N2 O2

RESIDUE   0BS     47
CONECT      C02    3 C04  N01  N03
CONECT      C04    3 C02  C05  S22
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C23
CONECT      C07    3 C06  C08  S22
CONECT      C08    4 C07  N09 H082 H081
CONECT      C10    3 C12  N09  O11
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C20  O17
CONECT      C18    4 O17  O19 H182 H181
CONECT      C20    3 C16  C21 H201
CONECT      C21    3 C13  C20 H211
CONECT      C23    3 C06  C24  C28
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C23  C27 H281
CONECT      N01    3 C02 H012 H011
CONECT      N03    2 C02 H031
CONECT      N09    3 C08  C10 H091
CONECT      O11    1 C10
CONECT      O17    2 C16  C18
CONECT      O19    2 C15  C18
CONECT      S22    2 C04  C07
CONECT     H051    1 C05
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H012    1 N01
CONECT     H031    1 N03
CONECT     H091    1 N09
CONECT     H011    1 N01
END   
HET    0BS             47
HETNAM     0BS 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-pheny
HETNAM   2 0BS l-thiophen-2-yl)methyl]ethanamide
FORMUL      0BS    C21 H19 N3 O3 S

RESIDUE   0BT     47
CONECT      CAV    3 CAW  CAU  H1
CONECT      CAW    3 CAV  CAX  H2
CONECT      CAX    3 CAW  I1   CAY
CONECT      I1     1 CAX
CONECT      CAY    3 CAX  CAZ  H3
CONECT      CAZ    3 CAY  CAU  H4
CONECT      CAU    3 CAV  CAZ  CAB
CONECT      CAB    4 CAU  PAA  OAH  OAD
CONECT      PAA    4 CAB  OBC  OBA  OBB
CONECT      OBC    2 PAA  H5
CONECT      OBA    1 PAA
CONECT      OBB    2 PAA  H6
CONECT      OAH    2 CAB  CAG
CONECT      OAD    2 CAB  CAC
CONECT      CAC    4 OAD  CAE  H7   H8
CONECT      CAE    4 CAC  OAF  CAG  H9
CONECT      OAF    2 CAE  CAJ
CONECT      CAG    4 OAH  CAE  CAI  H10
CONECT      CAI    4 CAG  CAJ  H11  H12
CONECT      CAJ    4 OAF  CAI  N1   H13
CONECT      N1     3 CAJ  C6   C2
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C6   CAR  C4
CONECT      CAR    4 C5   H15  H16  H17
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H18
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H1     1 CAV
CONECT      H2     1 CAW
CONECT      H3     1 CAY
CONECT      H4     1 CAZ
xxCONECT      H5     1 OBC
xxCONECT      H6     1 OBB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAE
CONECT      H10    1 CAG
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 C6
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 N3
END   
HET    0BT             47
HETNAM     0BT 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]
HETNAM   2 0BT -beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H
HETNAM   3 0BT ,3H)-dione
FORMUL      0BT    C17 H18 I1 N2 O8 P1

RESIDUE   0BU     92
CONECT      OAA    1 CBP
CONECT      OAB    1 CBQ
CONECT      OAC    1 CBR
CONECT      OAD    2 SCI HOAD
CONECT      OAE    1 SCI
CONECT      OAF    1 SCJ
CONECT      OAG    1 SCJ
CONECT      OAH    1 SCK
CONECT      OAI    1 SCK
CONECT      OAJ    1 SCL
CONECT      OAK    2 SCL HOAK
CONECT      OAL    1 SCM
CONECT      OAM    1 SCM
CONECT      OAN    1 SCN
CONECT      OAO    2 SCN HOAO
CONECT      OAP    1 SCI
CONECT      OAQ    2 SCJ HOAQ
CONECT      OAR    2 SCK HOAR
CONECT      OAS    1 SCL
CONECT      OAT    2 SCM HOAT
CONECT      OAU    1 SCN
CONECT      CAV    3 CAX  CAZ  HAV
CONECT      CAW    3 CAY  CBA  HAW
CONECT      CAX    3 CAV  CBS  HAX
CONECT      CAY    3 CAW  CBT  HAY
CONECT      CAZ    3 CAV  CBU  HAZ
CONECT      CBA    3 CAW  CBV  HBA
CONECT      CBB    3 CBD  CBY  HBB
CONECT      CBC    3 CBE  CBZ  HBC
CONECT      CBD    3 CBB  CCA  HBD
CONECT      CBE    3 CBC  CCB  HBE
CONECT      CBF    3 CBS  CBU  HBF
CONECT      CBG    3 CBT  CBV  HBG
CONECT      CBH    3 CBW  CCC  HBH
CONECT      CBI    3 CBX  CCD  HBI
CONECT      CBJ    3 CBW  CCE  HBJ
CONECT      CBK    3 CBX  CCF  HBK
CONECT      NBL    3 CBP  CBS HNBL
CONECT      NBM    3 CBP  CBT HNBM
CONECT      NBN    3 CBQ  CBY HNBN
CONECT      NBO    3 CBR  CBZ HNBO
CONECT      CBP    3 OAA  NBL  NBM
CONECT      CBQ    3 OAB  NBN  CBU
CONECT      CBR    3 OAC  NBO  CBV
CONECT      CBS    3 CAX  CBF  NBL
CONECT      CBT    3 CAY  CBG  NBM
CONECT      CBU    3 CAZ  CBF  CBQ
CONECT      CBV    3 CBA  CBG  CBR
CONECT      CBW    3 CBH  CBJ  SCI
CONECT      CBX    3 CBI  CBK  SCJ
CONECT      CBY    3 CBB  NBN  CCG
CONECT      CBZ    3 CBC  NBO  CCH
CONECT      CCA    3 CBD  CCE  SCK
CONECT      CCB    3 CBE  CCF  SCL
CONECT      CCC    3 CBH  CCG  SCM
CONECT      CCD    3 CBI  CCH  SCN
CONECT      CCE    3 CBJ  CCA  CCG
CONECT      CCF    3 CBK  CCB  CCH
CONECT      CCG    3 CBY  CCC  CCE
CONECT      CCH    3 CBZ  CCD  CCF
CONECT      SCI    4 OAD  OAE  OAP  CBW
CONECT      SCJ    4 OAF  OAG  OAQ  CBX
CONECT      SCK    4 OAH  OAI  OAR  CCA
CONECT      SCL    4 OAJ  OAK  OAS  CCB
CONECT      SCM    4 OAL  OAM  OAT  CCC
CONECT      SCN    4 OAN  OAO  OAU  CCD
CONECT     HOAD    1 OAD
CONECT     HOAK    1 OAK
CONECT     HOAO    1 OAO
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAT    1 OAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HNBL    1 NBL
CONECT     HNBM    1 NBM
CONECT     HNBN    1 NBN
CONECT     HNBO    1 NBO
END   
HET    0BU             92
HETSYN     0BU NF023
HETNAM     0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]ph
HETNAM   2 0BU enyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-tr
HETNAM   3 0BU isulfonic  acid
FORMUL      0BU    C35 H26 N4 O21 S6

RESIDUE   0BV     29
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAL  H1
CONECT      CAL    4 CAB  CAM  H2   H3
CONECT      CAM    3 CAL  CAO  CAK
CONECT      CAO    3 CAM  CAH  CAQ
CONECT      CAH    3 CAO  CAD  H4
CONECT      CAD    3 CAH  CAF  H5
CONECT      CAF    3 CAD  CAJ  H6
CONECT      CAJ    3 CAF  CAQ  H7
CONECT      CAQ    3 CAO  CAJ  CAP
CONECT      CAP    3 CAQ  CAI  CAN
CONECT      CAI    3 CAP  CAE  H8
CONECT      CAE    3 CAI  CAC  H9
CONECT      CAC    3 CAE  CAG  H10
CONECT      CAG    3 CAC  CAN  H11
CONECT      CAN    3 CAP  CAG  CAK
CONECT      CAK    3 CAM  CAN  H12
CONECT      H1     1 CAB
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAH
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAE
CONECT      H10    1 CAC
CONECT      H11    1 CAG
CONECT      H12    1 CAK
END   
HET    0BV             29
HETSYN     0BV 9-ethylphenanthrene, oxidized and bound form
HETNAM     0BV phenanthren-9-ylacetaldehyde
FORMUL      0BV    C16 H12 O1

RESIDUE   0BW     53
CONECT      CAO    4 CAM  NBB  H1   H2
CONECT      CAM    4 CAO  NBA  H3   H4
CONECT      NBA    3 CAM  CAC  CAN
CONECT      CAC    4 NBA  H6   H7   H8
CONECT      CAN    4 NBA  CAP  H9   H10
CONECT      CAP    4 CAN  NBB  H11  H12
CONECT      NBB    3 CAO  CAP  CAZ
CONECT      CAZ    3 NBB  CAJ  CAY
CONECT      CAJ    3 CAZ  CAI  H13
CONECT      CAI    3 CAJ  CAX  H14
CONECT      CAX    3 CAI  CAU  CAL
CONECT      CAU    3 CAX  OAE  OAR
CONECT      OAE    1 CAU
CONECT      OAR    2 CAU  CAA
CONECT      CAA    4 OAR  H15  H16  H17
CONECT      CAL    3 CAX  CAY  H18
CONECT      CAY    3 CAZ  CAL  NAQ
CONECT      NAQ    3 CAY  CAT  H19
CONECT      CAT    3 NAQ  OAD  CAW
CONECT      OAD    1 CAT
CONECT      CAW    3 CAT  CAK  CAH
CONECT      CAK    3 CAW  CAV  H20
CONECT      CAH    3 CAW  CAF  H21
CONECT      CAF    3 CAH  CAG  H22
CONECT      CAG    3 CAF  CAV  H23
CONECT      CAV    3 CAK  CAG  OAS
CONECT      OAS    2 CAV  CAB
CONECT      CAB    4 OAS  H24  H25  H26
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAJ
CONECT      H14    1 CAI
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAL
CONECT      H19    1 NAQ
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAF
CONECT      H23    1 CAG
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
END   
HET    0BW             53
HETNAM     0BW methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin
HETNAM   2 0BW -1-yl)benzoate
FORMUL      0BW    C21 H25 N3 O4

RESIDUE   0BX     37
CONECT      C06    3 C11  C05  C07
CONECT      C11    3 C06  O22  O23
CONECT      C05    3 C06  C10  H1
CONECT      C10    3 C05  C09  H2
CONECT      C09    3 C10  C08  N01
CONECT      C08    3 C09  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      N01    3 C09  C12  H5
CONECT      C12    3 N01  N03  N02
CONECT      N03    2 C12  C15
CONECT      C15    3 N03  C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  N02  N04
CONECT      N02    2 C12  C13
CONECT      N04    3 C13  C16  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      O22    2 C11  H14
CONECT      O23    1 C11
CONECT      H1     1 C05
CONECT      H2     1 C10
CONECT      H3     1 C08
CONECT      H4     1 C07
CONECT      H5     1 N01
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 N04
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 O22
END   
HET    0BX             37
HETNAM     0BX 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid
FORMUL      0BX    C17 H14 N4 O2

RESIDUE   0BY     37
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  CL2
CONECT      O25    1 C11
CONECT      O26    2 C11  H13
CONECT      CL2    1 C21
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O26
END   
HET    0BY             37
HETNAM     0BY 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzo
HETNAM   2 0BY ic acid
FORMUL      0BY    C17 H13 Cl1 N4 O2

RESIDUE   0BZ     37
CONECT      F24    1 C21
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 F24  C16  C20
CONECT      O25    2 C11  H13
CONECT      O26    1 C11
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O25
END   
HET    0BZ             37
HETNAM     0BZ 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzo
HETNAM   2 0BZ ic acid
FORMUL      0BZ    C17 H13 F1 N4 O2

RESIDUE    0C     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0C              35
HETNAM     0C  L-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      0C     C9 H14 N3 O8 P1

RESIDUE   0C0     47
CONECT      N01    2 C05  C06
CONECT      N02    2 C06  C07
CONECT      N03    3 C07  C09  H1
CONECT      N04    3 C06  C16  H2
CONECT      C05    3 N01  C08  H3
CONECT      C06    3 N01  N02  N04
CONECT      C07    3 N02  N03  C08
CONECT      C08    3 C05  C07  H4
CONECT      C09    3 N03  C10  C14
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C23  C27
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O28  O29
CONECT      C23    3 C15  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C15  C26  H17
CONECT      O28    1 C22
CONECT      O29    2 C22  H18
CONECT      H1     1 N03
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 O29
END   
HET    0C0             47
HETNAM     0C0 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic 
HETNAM   2 0C0 acid
FORMUL      0C0    C23 H18 N4 O2

RESIDUE   0C1     54
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C10  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C9   C12  H5
CONECT      C6     3 C7   C10  C11
CONECT      C7     3 C6   C14  C18
CONECT      C8     3 C1   C11  C21
CONECT      C9     3 C5   C13  C24
CONECT      C10    3 C2   C6   N1
CONECT      C11    3 C6   C8   O5
CONECT      C12    3 C3   C5   F1
CONECT      C13    3 C4   C9   F2
CONECT      C14    3 C7   C20  N1
CONECT      C15    3 C16  C17  H6
CONECT      C16    3 C15  C18  H7
CONECT      C17    3 C15  N2   H8
CONECT      C18    3 C7   C16  C19
CONECT      C19    3 C18  N2   O1
CONECT      C20    3 C14  N3   O2
CONECT      C21    4 C8   C22  H10  H11
CONECT      C22    4 C21  O5   H12  H13
CONECT      C23    4 S1   H14  H15  H16
CONECT      C24    4 C9   N1   H17  H18
CONECT      N1     3 C10  C14  C24
CONECT      N2     3 C17  C19  H9
CONECT      N3     3 C20  S1   H19
CONECT      O1     1 C19
CONECT      O2     1 C20
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C11  C22
CONECT      F1     1 C12
CONECT      F2     1 C13
CONECT      S1     4 C23  N3   O3   O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 N3
CONECT      H9     1 N2
END   
HET    0C1             54
HETNAM     0C1 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-
HETNAM   2 0C1 dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7
HETNAM   3 0C1 -carboxamide
FORMUL      0C1    C24 H19 F2 N3 O5 S1

RESIDUE   0C2     57
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C10  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C9   C12  H5
CONECT      C6     3 C7   C10  C11
CONECT      C7     3 C6   C14  C18
CONECT      C8     3 C1   C11  C22
CONECT      C9     3 C5   C13  C25
CONECT      C10    3 C2   C6   N1
CONECT      C11    3 C6   C8   O5
CONECT      C12    3 C3   C5   F1
CONECT      C13    3 C4   C9   F2
CONECT      C14    3 C7   C20  N1
CONECT      C15    3 C16  C17  H6
CONECT      C16    3 C15  C18  H7
CONECT      C17    3 C15  N2   H8
CONECT      C18    3 C7   C16  C19
CONECT      C19    3 C18  N2   O1
CONECT      C20    3 C14  N3   O2
CONECT      C21    4 C22  O5   H10  H11
CONECT      C22    4 C8   C21  C23  H12
CONECT      C23    4 C22  H13  H14  H15
CONECT      C24    4 S1   H16  H17  H18
CONECT      C25    4 C9   N1   H19  H20
CONECT      N1     3 C10  C14  C25
CONECT      N2     3 C17  C19  H9
CONECT      N3     3 C20  S1   H21
CONECT      O1     1 C19
CONECT      O2     1 C20
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C11  C21
CONECT      F1     1 C12
CONECT      F2     1 C13
CONECT      S1     4 C24  N3   O3   O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 N3
CONECT      H9     1 N2
END   
HET    0C2             57
HETNAM     0C2 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)
HETNAM   2 0C2 -8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[
HETNAM   3 0C2 2,3-e]indole-7-carboxamide
FORMUL      0C2    C25 H21 F2 N3 O5 S1

RESIDUE   0C3     40
CONECT      N01    2 C05  C06
CONECT      N02    2 C06  C07
CONECT      N03    3 C07  C09  H1
CONECT      N04    3 C06  C16  H2
CONECT      C05    3 N01  C08  H3
CONECT      C06    3 N01  N02  N04
CONECT      C07    3 N02  N03  C08
CONECT      C08    3 C05  C07  H4
CONECT      C09    3 N03  C10  C14
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  C15
CONECT      C15    4 C14  F25  F26  F27
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O23  O24
CONECT      O23    2 C22  H13
CONECT      O24    1 C22
CONECT      F25    1 C15
CONECT      F26    1 C15
CONECT      F27    1 C15
CONECT      H1     1 N03
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 O23
END   
HET    0C3             40
HETNAM     0C3 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)
HETNAM   2 0C3 amino]benzoic acid
FORMUL      0C3    C18 H13 F3 N4 O2

RESIDUE   0C4     37
CONECT      BR2    1 C21
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 BR2  C16  C20
CONECT      O25    2 C11  H13
CONECT      O26    1 C11
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O25
END   
HET    0C4             37
HETNAM     0C4 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoi
HETNAM   2 0C4 c acid
FORMUL      0C4    C17 H13 Br1 N4 O2

RESIDUE   0C5     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O25
CONECT      C03    3 C02  C04  C06
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C08  H2
CONECT      C06    3 C03  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C05  C07  N09
CONECT      N09    3 C08  C10  H5
CONECT      C10    3 N09  N11  N24
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C22
CONECT      N13    3 C12  C14  H6
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  C20
CONECT      C20    2 C19  N21
CONECT      N21    1 C20
CONECT      C22    3 C12  C23  H11
CONECT      C23    3 C22  N24  H12
CONECT      N24    2 C10  C23
CONECT      O25    2 C02  H13
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N09
CONECT      H6     1 N13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 O25
END   
HET    0C5             38
HETNAM     0C5 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoi
HETNAM   2 0C5 c acid
FORMUL      0C5    C18 H13 N5 O2

RESIDUE   0C6     37
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 N08  C10  N25
CONECT      C10    3 C09  C12  F11
CONECT      C12    3 C10  N13  H6
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N25
CONECT      N15    3 C14  C16  H7
CONECT      C16    3 N15  C17  C24
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  O21  O22
CONECT      O21    2 C20  H10
CONECT      O22    1 C20
CONECT      C23    3 C19  C24  H11
CONECT      C24    3 C16  C23  H12
CONECT      N25    2 C09  C14
CONECT      F11    1 C10
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C12
CONECT      H7     1 N15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 O21
CONECT      H11    1 C23
CONECT      H12    1 C24
END   
HET    0C6             37
HETNAM     0C6 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}am
HETNAM   2 0C6 ino)benzoic acid
FORMUL      0C6    C17 H12 Cl1 F1 N4 O2

RESIDUE   0C7     39
CONECT      CL2    1 C02
CONECT      C02    3 CL2  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 N08  C10  N26
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  N12  H7
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  N26
CONECT      N14    3 C13  C15  H8
CONECT      C15    3 N14  C16  C25
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  N20  N23
CONECT      N20    3 C19  N21  H11
CONECT      N21    2 N20  N22
CONECT      N22    2 N21  N23
CONECT      N23    2 C19  N22
CONECT      C24    3 C18  C25  H12
CONECT      C25    3 C15  C24  H13
CONECT      N26    2 C09  C13
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 N20
CONECT      H12    1 C24
CONECT      H13    1 C25
END   
HET    0C7             39
HETNAM     0C7 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]
HETNAM   2 0C7 pyrimidine-2,4-diamine
FORMUL      0C7    C17 H13 Cl1 N8

RESIDUE   0C8     41
CONECT      N01    2 C05  C06
CONECT      N02    2 C06  C07
CONECT      N03    3 C07  C09  H1
CONECT      N04    3 C06  C16  H2
CONECT      C05    3 N01  C08  H3
CONECT      C06    3 N01  N02  N04
CONECT      C07    3 N02  N03  C08
CONECT      C08    3 C05  C07  H4
CONECT      C09    3 N03  C10  C14
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  O25
CONECT      C15    4 O25  F26  F27  F28
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H13
CONECT      O25    2 C14  C15
CONECT      F26    1 C15
CONECT      F27    1 C15
CONECT      F28    1 C15
CONECT      H1     1 N03
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 O24
END   
HET    0C8             41
HETNAM     0C8 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl
HETNAM   2 0C8 )amino]benzoic acid
FORMUL      0C8    C18 H13 F3 N4 O3

RESIDUE   0C9     40
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H13
CONECT      O24    1 C22
CONECT      O25    1 C11
CONECT      O26    2 C11  H14
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O23
CONECT      H14    1 O26
END   
HET    0C9             40
HETNAM     0C9 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benz
HETNAM   2 0C9 oic acid
FORMUL      0C9    C18 H14 N4 O4

RESIDUE   0CA     74
CONECT      C13    3 C14  C18  C35
CONECT      C30    3 C31  C32  C29
CONECT      C14    3 C13  C11  H1
CONECT      C16    3 C21  N15  C17
CONECT      C21    4 C16  C38  C39  H2
CONECT      C22    3 C23  C25  C20
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  H4
CONECT      C25    3 C22  C26  H5
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C24  C26  C28
CONECT      C11    3 C14  C12  O10
CONECT      N9     2 C7   H6
CONECT      C2     4 C3   N1   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     4 C3   C5   O10  H13
CONECT      C5     4 C4   C6   H14  H15
CONECT      C6     4 C5   N1   H16  H17
CONECT      C7     3 N9   N1   C8
CONECT      C31    3 C30  C26  H19
CONECT      C32    3 C30  N33  N34
CONECT      N33    2 C32  H20
CONECT      N34    3 C32  H21  H22
CONECT      C29    3 C30  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C20    4 C22  N15  H25  H26
CONECT      N15    3 C16  C20  C19
CONECT      C38    4 C21  H27  H28  H29
CONECT      C39    4 C21  H30  H31  H32
CONECT      C17    3 C16  C18  H33
CONECT      C18    3 C13  C17  C19
CONECT      C35    3 C13  O36  O37
CONECT      O36    2 C35  H34
CONECT      O37    1 C35
CONECT      C19    3 N15  C18  C12
CONECT      C12    3 C11  C19  H35
CONECT      O10    2 C11  C4
CONECT      N1     3 C2   C6   C7
CONECT      C8     4 C7   H37  H38  H39
CONECT      H1     1 C14
CONECT      H2     1 C21
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H19    1 C31
CONECT      H20    1 N33
CONECT      H21    1 N34
CONECT      H22    1 N34
CONECT      H23    1 C29
CONECT      H24    1 C28
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C17
CONECT      H34    1 O36
CONECT      H35    1 C12
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C8
CONECT      H6     1 N9
END   
HET    0CA             74
HETNAM     0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-
HETNAM   2 0CA ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-ind
HETNAM   3 0CA ole-4-carboxylic acid
FORMUL      0CA    C31 H35 N5 O3

RESIDUE   0CB     69
CONECT      C13    3 C14  C6   H1
CONECT      C14    3 C13  C15  H2
CONECT      C16    3 C5   C15  H3
CONECT      C22    3 C15  N26  N24
CONECT      C1     3 C2   C6   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C16  C4   C6
CONECT      C6     3 C13  C1   C5
CONECT      O36    1 S32
CONECT      S32    4 O36  O38  C34  N30
CONECT      O38    1 S32
CONECT      C34    4 S32  C53  H7   H8
CONECT      C53    3 C34  O57  O54
CONECT      O57    2 C53  H9
CONECT      O54    1 C53
CONECT      N30    3 S32  C28  C40
CONECT      C28    4 C3   N30  H10  H11
CONECT      C15    3 C14  C16  C22
CONECT      N26    3 C22  H12  H13
CONECT      N24    2 C22  H14
CONECT      C40    3 N30  C46  C42
CONECT      C46    3 C40  C45  H15
CONECT      C45    3 C46  C44  H16
CONECT      C44    3 C45  C43  O59
CONECT      C43    3 C44  C42  H17
CONECT      C42    3 C40  C43  H18
CONECT      O59    2 C44  C61
CONECT      C61    4 O59  C67  C63  H19
CONECT      C67    4 C61  C66  H20  H21
CONECT      C66    4 C67  N65  H22  H23
CONECT      N65    3 C66  C74  C64
CONECT      C74    3 N65  C76  N82
CONECT      C76    4 C74  H24  H25  H26
CONECT      N82    2 C74  H27
CONECT      C64    4 N65  C63  H28  H29
CONECT      C63    4 C61  C64  H30  H31
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 O57
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 N26
CONECT      H13    1 N26
CONECT      H14    1 N24
CONECT      H15    1 C46
CONECT      H16    1 C45
CONECT      H17    1 C43
CONECT      H18    1 C42
CONECT      H19    1 C61
CONECT      H20    1 C67
CONECT      H21    1 C67
CONECT      H22    1 C66
CONECT      H23    1 C66
CONECT      H24    1 C76
CONECT      H25    1 C76
CONECT      H26    1 C76
CONECT      H27    1 N82
CONECT      H28    1 C64
CONECT      H29    1 C64
CONECT      H30    1 C63
CONECT      H31    1 C63
END   
HET    0CB             69
HETNAM     0CB {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-e
HETNAM   2 0CB thanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic 
HETNAM   3 0CB acid
FORMUL      0CB    C27 H31 N5 O5 S1

RESIDUE   0CC     59
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  OAL
CONECT      CAC    4 CAB  CAD  CAM  CAN
CONECT      CAD    4 CAC  CAE  CAG  H2
CONECT      CAE    4 CAD  CAF  CAJ  CAK
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    4 CAD  CAH  H4   H5
CONECT      CAH    4 CAG  CAI  H6   H7
CONECT      CAI    4 CAH  CAJ  CAO  CAX
CONECT      CAJ    4 CAE  CAI  CAQ  H8
CONECT      CAK    4 CAE  H9   H10  H11
CONECT      CAM    4 CAC  H12  H13  H14
CONECT      CAN    4 CAC  H15  H16  H17
CONECT      CAO    4 CAI  CAP  CAR  CAZ
CONECT      CAP    4 CAO  CAQ  CAU  CAV
CONECT      CAQ    4 CAJ  CAP  H18  H19
CONECT      CAR    3 CAO  CAS  CBB
CONECT      CAS    3 CAR  CAT  H21
CONECT      CAT    4 CAS  CAU  CAX  CAY
CONECT      CAU    3 CAP  CAT  OAW
CONECT      CAV    4 CAP  H23  H24  H25
CONECT      CAX    4 CAI  CAT  H26  H27
CONECT      CAY    4 CAT  H28  H29  H30
CONECT      CAZ    4 CAO  OBA  H31  H32
CONECT      CBB    3 CAR  OBA  OBC
CONECT      OAL    1 CAB
CONECT      OAW    1 CAU
CONECT      OBA    2 CAZ  CBB
CONECT      OBC    1 CBB
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H21    1 CAS
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CAX
CONECT      H27    1 CAX
CONECT      H28    1 CAY
CONECT      H29    1 CAY
CONECT      H30    1 CAY
CONECT      H31    1 CAZ
CONECT      H32    1 CAZ
END   
HET    0CC             59
HETNAM     0CC Andiconin D
FORMUL      0CC    C25 H30 O4

RESIDUE   0CE     62
CONECT      C1     3 C2   C12  C19
CONECT      N1     2 N2   C6
CONECT      O1     1 C14
CONECT      C2     3 C1   C3   N4
CONECT      N2     3 N1   C7   C8
CONECT      O2     2 C22  C26
CONECT      C3     3 C2   C4   C10
CONECT      N3     2 C13  C14
CONECT      C4     3 C3   C5   C11
CONECT      N4     3 C2   C15  C18
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   C9
CONECT      C7     3 N2   C5   H7
CONECT      C8     4 N2   H8   H8A  H8B
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    4 C3   C9   H10 H10A
CONECT      C11    3 C4   C12  C14
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 N3   C12  H13
CONECT      C14    3 O1   N3   C11
CONECT      C15    4 N4   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    3 N4   C19  C28
CONECT      C19    3 C1   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C27
CONECT      C22    4 O2   C21  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 O2   C25  H26 H26A
CONECT      C27    3 C21  C28  H27
CONECT      C28    3 C18  C27  H28
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    0CE             62
HETNAM     0CE 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran
HETNAM   2 0CE -2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[
HETNAM   3 0CE 3,4-c]carbazol-4-one
FORMUL      0CE    C28 H28 N4 O2

RESIDUE   0CG     18
CONECT      O20    1 P17
CONECT      P17    4 O20  O18  O19  O16
CONECT      O18    2 P17  H1
CONECT      O19    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O14  O15  O29
CONECT      O14    1 P13
CONECT      O15    2 P13  H3
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    2 C28  C30
CONECT      C30    2 C27  H6
xxCONECT      H1     1 O18
xxCONECT      H2     1 O19
xxCONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C30
END   
HET    0CG             18
HETNAM     0CG prop-2-yn-1-yl trihydrogen diphosphate
FORMUL      0CG    C3 H6 O7 P2

RESIDUE   0CH     26
CONECT      O20    1 P17
CONECT      P17    4 O20  O19  O18  O16
CONECT      O19    2 P17  H1
CONECT      O18    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    2 P13  H3
CONECT      O14    1 P13
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    4 C27  C13  H8   H9
CONECT      C13    4 C30  O33  H10  H11
CONECT      O33    2 C13  H12
xxCONECT      H1     1 O19
xxCONECT      H2     1 O18
xxCONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 O33
END   
HET    0CH             26
HETNAM     0CH 4-hydroxybutyl trihydrogen diphosphate
FORMUL      0CH    C4 H12 O8 P2

RESIDUE   0CI     45
CONECT      C6     4 C7   N5   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C10  O11  H5
CONECT      C10    4 C8   N5   H6   H7
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C16  C18  H9
CONECT      C20    3 C21  C19  H10
CONECT      C21    3 C20  C12  C16
CONECT      C22    3 C14  N23  N28
CONECT      C26    3 N24  O27  N28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H14  H15
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C6   C10  C3
CONECT      O11    2 C8   C12
CONECT      C12    3 C21  O11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  C22  N13
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      N23    2 C22  N24
CONECT      N24    3 C26  N23  H18
CONECT      O27    1 C26
CONECT      N28    3 C22  C26  H19
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 N24
CONECT      H19    1 N28
END   
HET    0CI             45
HETNAM     0CI 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-
HETNAM   2 0CI 3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
FORMUL      0CI    C18 H19 N5 O3

RESIDUE   0CJ     27
CONECT      O25    1 C13
CONECT      C13    3 O25  C22  C30
CONECT      C22    4 C13  H1   H2   H3
CONECT      C30    4 C13  C27  H4   H5
CONECT      C27    4 C30  C28  H6   H7
CONECT      C28    4 C27  O29  H8   H9
CONECT      O29    2 C28  P13
CONECT      P13    4 O29  O15  O14  O16
CONECT      O15    2 P13  H10
CONECT      O14    1 P13
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O20  O18  O19
CONECT      O20    1 P17
CONECT      O18    2 P17  H11
CONECT      O19    2 P17  H12
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
xxCONECT      H10    1 O15
xxCONECT      H11    1 O18
xxCONECT      H12    1 O19
END   
HET    0CJ             27
HETNAM     0CJ 4-oxopentyl trihydrogen diphosphate
FORMUL      0CJ    C5 H12 O8 P2

RESIDUE   0CK     45
CONECT      C7     3 N2   C9   C13
CONECT      N2     3 C7   C8   C15
CONECT      C8     3 N2   N3   H1
CONECT      N3     2 C8   C9
CONECT      C9     3 C7   N3   C5
CONECT      C10    3 C11  C13  H2
CONECT      C11    3 C10  N4   H3
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   N5   N1
CONECT      N5     2 C12  C13
CONECT      C13    3 C7   C10  N5
CONECT      N1     3 C12  H4   H5
CONECT      C14    4 C15  C19  H6   H7
CONECT      C15    4 N2   C14  C16  H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C14  C18  H15  H16
CONECT      C1     3 C2   C6   H17
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C1   C5   H20
CONECT      F1     1 C2
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C6
END   
HET    0CK             45
HETNAM     0CK 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyr
HETNAM   2 0CK imidin-2-amine
FORMUL      0CK    C19 H20 F1 N5

RESIDUE   0CL     11
CONECT      CL1    1 C2
CONECT      C2     4 CL1  C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   CL5  H4   H4A
CONECT      CL5    1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
END   
HET    0CL             11
HETNAM     0CL 1,3-dichloropropane
FORMUL      0CL    C3 H6 Cl2

RESIDUE   0CM     21
CONECT      O12    2 P8   H1
CONECT      P8     4 O12  O13  O9   O7
CONECT      O13    1 P8
CONECT      O9     2 P8   H2
CONECT      O7     2 P8   P6
CONECT      P6     4 O7   O10  O11  O5
CONECT      O10    1 P6
CONECT      O11    2 P6   H3
CONECT      O5     2 P6   C4
CONECT      C4     4 O5   C3   H4   H5
CONECT      C3     2 C4   C2
CONECT      C2     2 C3   C1
CONECT      C1     4 C2   H6   H7   H8
xxCONECT      H1     1 O12
xxCONECT      H2     1 O9
xxCONECT      H3     1 O11
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
END   
HET    0CM             21
HETNAM     0CM but-2-yn-1-yl trihydrogen diphosphate
FORMUL      0CM    C4 H8 O7 P2

RESIDUE   0CN     21
CONECT      O15    2 P13  H1
CONECT      P13    4 O15  O14  O16  O29
CONECT      O14    1 P13
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O19  O18  O20
CONECT      O19    1 P17
CONECT      O18    2 P17  H2
CONECT      O20    2 P17  H3
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    3 C28  C30  H6
CONECT      C30    2 C27  C13
CONECT      C13    3 C30  H10  H11
xxCONECT      H1     1 O15
xxCONECT      H2     1 O18
xxCONECT      H3     1 O20
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H10    1 C13
CONECT      H11    1 C13
END   
HET    0CN             21
HETNAM     0CN buta-2,3-dien-1-yl trihydrogen diphosphate
FORMUL      0CN    C4 H8 O7 P2

RESIDUE   0CO     76
CONECT      C5     3 C4   C10  C6
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C10  O1   H1
CONECT      C10    3 C5   C1   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10  H19 H19A
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  O21  C21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C28  C24  H23
CONECT      C28    4 C23  O21  H28 H28A
CONECT      O21    2 C20  C28
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  O25  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O25    2 C25 HO25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    0CO             76
HETNAM     0CO (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methyl
HETNAM   2 0CO propyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-di
HETNAM   3 0CO ol
FORMUL      0CO    C28 H44 O4

RESIDUE   0CP     47
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C16  C17  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C14
CONECT      N2     3 C17  C18  HN2
CONECT      O2     2 C3   C4
CONECT      C3     3 C2   O2   C11
CONECT      O3     1 C17
CONECT      C4     4 O2   C5   C9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 C6   C9   H10 H10A
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      C15    4 C12  C16  C18  H15
CONECT      C16    4 N1   C15  H16 H16A
CONECT      C17    3 N1   N2   O3
CONECT      C18    4 N2   C15  H18 H18A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    0CP             47
HETNAM     0CP 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp
HETNAM   2 0CP henyl}tetrahydropyrimidin-2(1H)-one
FORMUL      0CP    C18 H24 N2 O3

RESIDUE   0CR    177
CONECT      N1     3 S1   HN1 HN1A
CONECT      N2     2 N3   C71
CONECT      N3     2 N2   N4
CONECT      C01    4 C02  C21  H01 H01A
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  O01
CONECT      C05    3 C04  C06  O02
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  O04
CONECT      C12    3 C11  C13  O05
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  C15
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O07
CONECT      C19    3 C18  C20  O08
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C01  C16  C20
CONECT      C22    4 C23  C42  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O09
CONECT      C26    3 C25  C27  O10
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  O03
CONECT      C33    3 C32  C34  O11
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  C36
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  O06
CONECT      C40    3 C39  C41  O12
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C22  C37  C41
CONECT      C46    4 C47  O11  H46  H71
CONECT      C47    4 C46  O01  H47 H721
CONECT      C51    4 O03  H51 H51A H51B
CONECT      C52    4 C60  O12  H52  H73
CONECT      C56    4 O09  H56 H56A H56B
CONECT      C57    4 O07  C70  H57 H57A
CONECT      C58    4 O02  C71  H58 H58A
CONECT      C59    4 O06  H59 H59A H59B
CONECT      C60    4 C52  O04  H60  H74
CONECT      O01    2 C04  C47
CONECT      O02    2 C05  C58
CONECT      O03    2 C32  C51
CONECT      O04    2 C11  C60
CONECT      O05    2 C12  CT5
CONECT      O06    2 C39  C59
CONECT      O07    2 C18  C57
CONECT      O08    2 C19  CT3
CONECT      O09    2 C25  C56
CONECT      O10    2 C26  C70
CONECT      O11    2 C33  C46
CONECT      O12    2 C40  C52
CONECT      C61    3 C62  C67  S1
CONECT      C62    3 C61  C64  H62
CONECT      C64    3 C62  C65  H64
CONECT      C65    3 C64  C66  C68
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C61  C66  H67
CONECT      C68    4 C65  C69  H68 H68A
CONECT      C69    4 C68  N4   H69 H69A
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      S1     4 N1   C61  O13  O14
CONECT      C70    4 C57  O10  H70 H70A
CONECT      C71    3 N2   C58  C72
CONECT      C72    3 C71  N4   H72
CONECT      N4     3 N3   C69  C72
CONECT      CT5    4 O05  CN5  HT5 HT5A
CONECT      CN5    3 CT5  CN6  NN7
CONECT      CN6    3 CN5  NN9  HN6
CONECT      NN7    2 CN5  NN8
CONECT      NN8    2 NN7  NN9
CONECT      NN9    3 CN6  NN8  CI5
CONECT      CI5    4 NN9  CI6  HI5 HI5A
CONECT      CI6    4 CI5  CO5  HI6 HI6A
CONECT      CO5    3 CI6  O51  O52
CONECT      O51    2 CO5 HO51
CONECT      O52    1 CO5
CONECT      CO3    3 O31  O32  CI4
CONECT      O31    2 CO3 HO31
CONECT      O32    1 CO3
CONECT      CI3    4 CI4  NN6  HI3 HI3A
CONECT      CI4    4 CO3  CI3  HI4 HI4A
CONECT      NN4    2 NN5  CN3
CONECT      NN5    2 NN4  NN6
CONECT      NN6    3 CI3  NN5  CN4
CONECT      CT3    4 O08  CN3  HT3 HT3A
CONECT      CN3    3 NN4  CT3  CN4
CONECT      CN4    3 NN6  CN3  HN4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H52    1 C52
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT      H72    1 C72
CONECT      HT5    1 CT5
CONECT     HT5A    1 CT5
CONECT      HN6    1 CN6
CONECT      HI5    1 CI5
CONECT     HI5A    1 CI5
CONECT      HI6    1 CI6
CONECT     HI6A    1 CI6
CONECT     HO51    1 O51
CONECT     HO31    1 O31
CONECT      HI3    1 CI3
CONECT     HI3A    1 CI3
CONECT      HI4    1 CI4
CONECT     HI4A    1 CI4
CONECT      HT3    1 CT3
CONECT     HT3A    1 CT3
CONECT      HN4    1 CN4
CONECT      H71    1 C46
CONECT     H721    1 C47
CONECT      H73    1 C52
CONECT      H74    1 C60
END   
HET    0CR            177
HETSYN     0CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl
HETSYN   2 0CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46
HETSYN   3 0CR -hexaoxad ecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~
HETSYN   4 0CR 34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentacont
HETSYN   5 0CR a-1(42),2,5,7,13(54) ,14,16,19,21,23,26,28,34(47),35,37
HETSYN   6 0CR ,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1
HETSYN   7 0CR ,2,3-triazole-4,1-diyl)}dipropa noic acid
HETNAM     0CR MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b
HETNAM   2 0CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr
HETNAM   3 0CR iazol-1-y l)propanoic acid]-cryptophane-A
FORMUL      0CR    C74 H74 N10 O18 S1

RESIDUE   0CS     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      SG     3 CB   OD1  OD2
CONECT      OD1    1 SG
CONECT      OD2    2 SG   OD3
CONECT      OD3    2 OD2  HD3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD3    1 OD3
CONECT      HXT    1 OXT
END   
HET    0CS             17
HETNAM     0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE
FORMUL      0CS    C3 H7 N1 O5 S1

RESIDUE   0CT     14
CONECT      NAF    3 CAH  NAE  H1
CONECT      CAH    3 NAF  CAC  CAI
CONECT      CAC    3 CAH  CAA  H2
CONECT      CAA    3 CAC  CAB  H3
CONECT      CAB    3 CAA  CAD  H4
CONECT      CAD    3 CAB  CAI  H5
CONECT      CAI    3 CAH  CAD  NAG
CONECT      NAG    2 CAI  NAE
CONECT      NAE    2 NAF  NAG
CONECT      H1     1 NAF
CONECT      H2     1 CAC
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAD
END   
HET    0CT             14
HETNAM     0CT 1H-benzotriazole
FORMUL      0CT    C6 H5 N3

RESIDUE   0CU     14
CONECT      CAK    3 NAG  CAJ  CAI
CONECT      NAG    3 CAK  NAE  H1
CONECT      NAE    2 NAG  NAF
CONECT      NAF    2 NAE  CAJ
CONECT      CAJ    3 CAK  NAF  CAD
CONECT      CAD    3 CAJ  CAH  H2
CONECT      CAH    3 CAD  CLA  CAC
CONECT      CLA    1 CAH
CONECT      CAC    3 CAH  CAI  H3
CONECT      CAI    3 CAK  CAC  CLB
CONECT      CLB    1 CAI
CONECT      H1     1 NAG
CONECT      H2     1 CAD
CONECT      H3     1 CAC
END   
HET    0CU             14
HETNAM     0CU 5,7-dichloro-1H-benzotriazole
FORMUL      0CU    C6 H3 Cl2 N3

RESIDUE   0CV     44
CONECT      C11    3 C8   C16  H11
CONECT      C20    3 C15  C16  H20
CONECT      C8     3 C11  C10  C7
CONECT      C9     3 C7   C13  C12
CONECT      C15    3 C20  C10  C23
CONECT      C10    3 C8   C15  N14
CONECT      C7     3 C8   C9   N1
CONECT      C16    3 C11  C20  O21
CONECT      C13    3 C9   C19  N18
CONECT      C12    3 C9   N17  N14
CONECT      C2     4 C3   N1   H21  H22
CONECT      C6     4 C5   N1   H62  H61
CONECT      C3     4 C2   N4   H32  H31
CONECT      C5     4 C6   N4   H51  H52
CONECT      C23    4 C15 H233 H232 H231
CONECT      C19    4 C13 H193 H191 H192
CONECT      C22    4 O21 H221 H223 H222
CONECT      N18    2 C13  N17
CONECT      N17    3 C12  N18  H17
CONECT      N14    2 C10  C12
CONECT      N1     3 C7   C2   C6
CONECT      N4     3 C3   C5   H1
CONECT      O21    2 C16  C22
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT      H17    1 N17
CONECT      H1     1 N4
END   
HET    0CV             44
HETNAM     0CV 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3
HETNAM   2 0CV ,4-b]quinoline
FORMUL      0CV    C17 H21 N5 O1

RESIDUE   0CX     63
CONECT      O4     1 C15
CONECT      C15    3 O4   C16  C14
CONECT      C16    4 C15  C24  C17  H1
CONECT      C24    4 C16  H2   H3   H4
CONECT      C17    4 C16  O5   C18  H5
CONECT      O5     2 C17  H6
CONECT      C18    4 C17  C19  H7   H8
CONECT      C19    4 C18  C20  H9   H10
CONECT      C20    4 C19  C21  H11  H12
CONECT      C21    4 C20  C22  O1   H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C23    4 C22  H16  H17  H18
CONECT      O1     2 C21  C1
CONECT      C14    3 C15  C13  C3
CONECT      C13    3 C14  C12  H20
CONECT      C12    4 C13  C11  C4   H22
CONECT      C11    4 C12  C10  C7   H23
CONECT      C10    4 C11  C9   H24  H25
CONECT      C9     4 C10  C8   O2   H26
CONECT      C8     4 C9   C7   H27  H28
CONECT      O2     2 C9   H29
CONECT      C7     4 C11  C8   C6   H30
CONECT      C6     3 C7   C5   H31
CONECT      C5     3 C6   C4   H32
CONECT      C4     4 C12  C5   C3   H33
CONECT      C3     4 C14  C4   C2   H34
CONECT      C2     4 C3   C1   H35  H36
CONECT      C1     3 O1   C2   O3
CONECT      O3     1 C1
CONECT      H1     1 C16
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C17
CONECT      H6     1 O5
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H20    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C9
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 O2
CONECT      H30    1 C7
CONECT      H31    1 C6
CONECT      H32    1 C5
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C2
CONECT      H36    1 C2
END   
HET    0CX             63
HETNAM     0CX (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihy
HETNAM   2 0CX droxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b
HETNAM   3 0CX -tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7
HETNAM   4 0CX ,15-dione
FORMUL      0CX    C24 H34 O5

RESIDUE   0CZ     33
CONECT      CAM    3 CAI  CAS  H1
CONECT      CAI    3 CAM  CAQ  H2
CONECT      CAQ    3 CAI  OAA  CAJ
CONECT      OAA    2 CAQ  H3
CONECT      CAJ    3 CAQ  CAN  H4
CONECT      CAN    3 CAJ  CAS  H5
CONECT      CAS    3 CAM  CAN  CAW
CONECT      CAW    4 CAS  CAU  CAV  CAT
CONECT      CAU    4 CAW  FAD  FAE  FAC
CONECT      FAD    1 CAU
CONECT      FAE    1 CAU
CONECT      FAC    1 CAU
CONECT      CAV    4 CAW  FAG  FAH  FAF
CONECT      FAG    1 CAV
CONECT      FAH    1 CAV
CONECT      FAF    1 CAV
CONECT      CAT    3 CAW  CAO  CAP
CONECT      CAO    3 CAT  CAK  H6
CONECT      CAK    3 CAO  CAR  H7
CONECT      CAR    3 CAK  OAB  CAL
CONECT      OAB    2 CAR  H8
CONECT      CAL    3 CAR  CAP  H9
CONECT      CAP    3 CAT  CAL  H10
CONECT      H1     1 CAM
CONECT      H2     1 CAI
CONECT      H3     1 OAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 CAK
CONECT      H8     1 OAB
CONECT      H9     1 CAL
CONECT      H10    1 CAP
END   
HET    0CZ             33
HETSYN     0CZ BISPHENOL AF
HETNAM     0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol
FORMUL      0CZ    C15 H10 F6 O2

RESIDUE   0D1     28
CONECT      CAI    3 CAE  CAQ  H1
CONECT      CAE    3 CAI  CAO  H2
CONECT      CAO    3 CAE  OAA  CAF
CONECT      OAA    2 CAO  H3
CONECT      CAF    3 CAO  CAJ  H4
CONECT      CAJ    3 CAF  CAQ  H5
CONECT      CAQ    3 CAI  CAJ  CAN
CONECT      CAN    3 CAQ  CAM  CAR
CONECT      CAM    3 CAN  CLD  CLC
CONECT      CLD    1 CAM
CONECT      CLC    1 CAM
CONECT      CAR    3 CAN  CAK  CAL
CONECT      CAK    3 CAR  CAG  H6
CONECT      CAG    3 CAK  CAP  H7
CONECT      CAP    3 CAG  OAB  CAH
CONECT      OAB    2 CAP  H8
CONECT      CAH    3 CAP  CAL  H9
CONECT      CAL    3 CAR  CAH  H10
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 OAA
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAG
CONECT      H8     1 OAB
CONECT      H9     1 CAH
CONECT      H10    1 CAL
END   
HET    0D1             28
HETNAM     0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
FORMUL      0D1    C14 H10 Cl2 O2

RESIDUE   0D2     40
CONECT      O20    1 C19
CONECT      C19    3 O20  N16  C18
CONECT      N16    3 C19  C15  H1
CONECT      C18    4 C19  N17  C21  C5
CONECT      N17    3 C18  C15  H2
CONECT      C15    3 N16  N17  O14
CONECT      O14    1 C15
CONECT      C21    3 C18  C26  C22
CONECT      C26    3 C21  C25  H3
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C5     4 C18  N4   C1   C6
CONECT      N4     3 C5   C3   H8
CONECT      C3     3 N4   O13  N2
CONECT      O13    1 C3
CONECT      C1     3 C5   O12  N2
CONECT      O12    1 C1
CONECT      N2     3 C3   C1   H9
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C6   C10  H14
CONECT      H1     1 N16
CONECT      H2     1 N17
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C22
CONECT      H8     1 N4
CONECT      H9     1 N2
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
END   
HET    0D2             40
HETNAM     0D2 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-t
HETNAM   2 0D2 etrone
FORMUL      0D2    C18 H14 N4 O4

RESIDUE   0D3     43
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C'   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     4 C2   S'   H'1  H'2
CONECT      S'     2 C'   HS'
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C4   HA2  HA3
CONECT      C4     3 CA1  O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   HN1  HN2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      HS'    1 S'
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      HN1    1 N2
CONECT      HN2    1 N2
END   
HET    0D3             43
HETNAM     0D3 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinami
HETNAM   2 0D3 de
FORMUL      0D3    C15 H21 N3 O3 S1

RESIDUE   0D6     77
CONECT      N1     3 C1   C2   C6
CONECT      C1     3 N1   O1   N
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C11    4 C21  S1   H11  H12
CONECT      C21    4 C11  C31 H211 H221
CONECT      C31    4 C21  N2   C4   H3
CONECT      N2     3 C    C31  HN2
CONECT      C4     4 C31  C51  H41  H42
CONECT      C51    4 C4   C1' H511 H521
CONECT      C1'    3 C51  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C12    3 C22  C61  H1
CONECT      C22    3 C12  C32  H2
CONECT      C32    3 C22  C41  H33
CONECT      C41    3 C32  S1   C52
CONECT      S1     4 C11  C41  O11  O2
CONECT      O11    1 S1
CONECT      O2     1 S1
CONECT      C52    3 C41  C61  H5
CONECT      C61    3 C12  C52  H6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H3     1 C31
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H511    1 C51
CONECT     H521    1 C51
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 C12
CONECT      H2     1 C22
CONECT      H33    1 C32
CONECT      H5     1 C52
CONECT      H6     1 C61
END   
HET    0D6             77
HETSYN     0D6 APC3328
HETNAM     0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2
HETNAM   2 0D6 ~-(piperazin-1-ylcarbonyl)-L-leucinamide
FORMUL      0D6    C28 H40 N4 O4 S1

RESIDUE   0D8     14
CONECT      OH     2 C8   H2
CONECT      N3     3 CA3  H3   H1
CONECT      CA3    4 N3   C7  HA21  HA3
CONECT      C7     4 CA3  C8   H89  H99
CONECT      C8     4 OH   C7   H14  H24
CONECT      H3     1 N3
CONECT     HA21    1 CA3
CONECT      HA3    1 CA3
CONECT      H14    1 C8
CONECT      H24    1 C8
CONECT      H89    1 C7
CONECT      H99    1 C7
CONECT      H2     1 OH
CONECT      H1     1 N3
END   
HET    0D8             14
HETNAM     0D8 3-aminopropan-1-ol
FORMUL      0D8    C3 H9 N1 O1

RESIDUE   0DA     36
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    3 C8A  C4A  C1'
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C8A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP3  OP1
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P   HOP3
CONECT      OP1    1 P
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    0DA             36
HETNAM     0DA 2'-DEOXY-L-RIBO-FURANOSYL ADENOSINE-5'-MONOPHOSPHATE
FORMUL      0DA    C10 H14 N5 O6 P1

RESIDUE   0DB     67
CONECT      CA     4 CB1  CB2  CH2  HA1
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      CH2    4 CA   CA1 HH21 HH22
CONECT      CA1    4 CH2 CB11 CB21  C
CONECT     CB11    4 CA1  CG1 HB13 HB14
CONECT     CB21    4 CA1  CG2 HB21 HB22
CONECT      CG1    4CB11  CG2 HG11 HG12
CONECT      CG2    4CB21  CG1 HG21 HG22
CONECT      C      3 CA1  O    N
CONECT      O      1 C
CONECT      N      3 C    CA2  H
CONECT      CA2    4 N    C1   CB   HA
CONECT      C1     3 CA2  O1   OXT
CONECT      O1     1 C1
CONECT      CB     4 CA2  CG3  HB2  HB3
CONECT      CG3    3 CB   CD1  CD2
CONECT      CD1    3 CG3  NE1  HD1
CONECT      CD2    3 CG3 CE21  CE3
CONECT      NE1    3 CD1 CE21 HE11
CONECT     CE21    3 CD2  NE1 CZ21
CONECT      CE3    3 CD2  CZ3  HE3
CONECT     CZ21    3CE21 CH21 HZ21
CONECT      CZ3    3 CE3 CH21  HZ3
CONECT     CH21    3CZ21  CZ3  HH2
CONECT      OXT    2 C1   HXT
CONECT      HA1    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HO2    1 OG2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HB13    1CB11
CONECT     HB14    1CB11
CONECT     HB21    1CB21
CONECT     HB22    1CB21
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      H      1 N
CONECT      HA     1 CA2
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT     HE11    1 NE1
CONECT      HE3    1 CE3
CONECT     HZ21    1CZ21
CONECT      HZ3    1 CZ3
CONECT      HH2    1CH21
CONECT      HXT    1 OXT
END   
HET    0DB             67
HETSYN     0DB CCT
HETNAM     0DB N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbony
HETNAM   2 0DB l)-L-tryptophan
FORMUL      0DB    C28 H32 N2 O5

RESIDUE   0DC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0DC             34
HETNAM     0DC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
FORMUL      0DC    C9 H14 N3 O7 P1

RESIDUE   0DF     28
CONECT      O1     1 C3
CONECT      C3     3 O1   N1   N2
CONECT      N1     3 C3   C7   C2
CONECT      C7     4 N1   H1   H2   H3
CONECT      C2     3 N1   C6   C1
CONECT      C6     3 C2   C5   H4
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   N3   H5
CONECT      N3     2 C4   C1
CONECT      C1     3 C2   N3   N2
CONECT      N2     3 C3   C1   H6
CONECT      C8     3 C5   C13  C9
CONECT      C13    3 C8   C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 N2
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C9
END   
HET    0DF             28
HETNAM     0DF 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-
HETNAM   2 0DF 2-one
FORMUL      0DF    C13 H11 N3 O1

RESIDUE   0DG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    0DG             37
HETNAM     0DG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
FORMUL      0DG    C10 H14 N5 O7 P1

RESIDUE   0DI     48
CONECT      C1     4 N1   C2   H1   H1A
CONECT      F1     1 C19
CONECT      N1     3 C1   C4   C14
CONECT      O1     1 C5
CONECT      CL1    1 C10
CONECT      C2     4 C1   N2   H2   H2A
CONECT      F2     1 C16
CONECT      N2     3 C2   C3   C5
CONECT      O2     1 C14
CONECT      C3     4 N2   C4   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      C5     3 O1   N2   C6
CONECT      C6     4 N3   C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 CL1  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 N1   O2   C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 F2   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 F1   C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    0DI             48
HETNAM     0DI (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzo
HETNAM   2 0DI yl)piperazin-1-yl]propan-1-one
FORMUL      0DI    C20 H20 Cl1 F2 N3 O2

RESIDUE   0DJ     32
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   N6   N9
CONECT      N6     2 C1   C5
CONECT      N7     3 C4   C8   C10
CONECT      C8     3 N7   N9   O11
CONECT      N9     3 C5   C8   H3
CONECT      C10    4 N7   H4   H5   H6
CONECT      O11    1 C8
CONECT      C12    3 C2   C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H10
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 N9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 N20
CONECT      H12    1 N20
END   
HET    0DJ             32
HETNAM     0DJ 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-
HETNAM   2 0DJ 6-yl)benzamide
FORMUL      0DJ    C14 H12 N4 O2

RESIDUE   0DN     30
CONECT      O4     1 C6
CONECT      C6     3 O4   N2   N1
CONECT      N2     3 C6   C7   H1
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H2   H3   H4
CONECT      C9     3 C8   N1   H5
CONECT      N1     3 C6   C9   C4
CONECT      C4     4 N1   C3   O1   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C2     4 C3   O2   C1   H9
CONECT      O2     2 C2   H10
CONECT      O1     2 C4   C1
CONECT      C1     4 C2   O1   C5   H11
CONECT      C5     4 C1   F1   H12  H13
CONECT      F1     1 C5
CONECT      H1     1 N2
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C5
CONECT      H13    1 C5
END   
HET    0DN             30
HETNAM     0DN 5'-deoxy-5'-fluorothymidine
FORMUL      0DN    C10 H13 F1 N2 O4

RESIDUE   0DO     92
CONECT      C1     3 C2   O1   N
CONECT      C2     4 C1   O1'  H21  H22
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CM2
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  CM6
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      O1     1 C1
CONECT      O1'    2 C2   C1'
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  CM   HC
CONECT      OXT    2 C    HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    N1   HM2  HM3
CONECT      N1     3 CM   C21  C6
CONECT      C21    4 N1   C3   C7   H2
CONECT      C3     4 C21  C4   H31  H32
CONECT      C4     4 C3   C5   S    H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     3 C21  O    N2
CONECT      O      1 C7
CONECT      N11    2 C22  C61
CONECT      C22    3 N11  C31  H23
CONECT      C31    3 C22  C41  H3
CONECT      C41    3 C31  C51  S
CONECT      C51    3 C41  C61  H5
CONECT      C61    3 N11  C51  H6
CONECT      S      4 C4   C41  O1S  O2S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N2     3 C7  C1'1  HN
CONECT     C1'1    4 N2  C2'1 C3'1 C4'1
CONECT     C2'1    4C1'1 H2'1 H2'2 H2'3
CONECT     C3'1    4C1'1 H3'1 H3'2 H3'3
CONECT     C4'1    4C1'1 H4'1 H4'2 H4'3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H23    1 C22
CONECT      H3     1 C31
CONECT      H5     1 C51
CONECT      H6     1 C61
CONECT      HN     1 N2
CONECT     H2'1    1C2'1
CONECT     H2'2    1C2'1
CONECT     H2'3    1C2'1
CONECT     H3'1    1C3'1
CONECT     H3'2    1C3'1
CONECT     H3'3    1C3'1
CONECT     H4'1    1C4'1
CONECT     H4'2    1C4'1
CONECT     H4'3    1C4'1
END   
HET    0DO             92
HETNAM     0DO (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenox
HETNAM   2 0DO y)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-y
HETNAM   3 0DO lsulfonyl)piperidine-2-carboxamide
FORMUL      0DO    C35 H46 N4 O6 S1

RESIDUE   0DQ     19
CONECT      N25    3 C26  H25  H2
CONECT      C26    3 N25  C27  S30
CONECT      C27    3 C26  N28  C31
CONECT      N28    2 C27  N29
CONECT      N29    2 N28  S30
CONECT      S30    2 C26  N29
CONECT      C31    3 C27  C32  C36
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C34  C36  H29
CONECT      C36    3 C31  C35  H30
CONECT      H25    1 N25
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H2     1 N25
END   
HET    0DQ             19
HETNAM     0DQ 4-phenyl-1,2,3-thiadiazol-5-amine
FORMUL      0DQ    C8 H7 N3 S1

RESIDUE   0DS     68
CONECT      C11    4 C21  C2   H12  H13
CONECT      C21    3 C11  O21  N3
CONECT      O21    1 C21
CONECT      N3     3 C21  O3   HN
CONECT      O3     2 N3   HO
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C11  C1   C3   H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   CM4  H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C6   CB1  HA1
CONECT      C6     3 CA1  O2   N2
CONECT      O2     1 C6
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  CE1  HD1
CONECT     CD21    3 CG1  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N2     3 C6   HN1  HN2
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      HN     1 N3
CONECT      HO     1 O3
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN1    1 N2
CONECT      HN2    1 N2
END   
HET    0DS             68
HETSYN     0DS ICI U24522
HETNAM     0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano
HETNAM   2 0DS yl}-L-leucyl-L-phenylalaninamide
FORMUL      0DS    C23 H36 N4 O5

RESIDUE   0DT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    0DT             36
HETNAM     0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE 
FORMUL      0DT    C10 H15 N2 O8 P1

RESIDUE   0DU     54
CONECT      C10    3 C09  C11  C31
CONECT      C13    3 C12  C14  C30
CONECT      C15    4 C14  N16  C27  H15
CONECT      C17    3 N16  O18  C19
CONECT      C20    3 C22  C19  CL1
CONECT      C22    3 C20  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  N34
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C09
CONECT      C05    4 C04  F06  F07  F08
CONECT      F06    1 C05
CONECT      F07    1 C05
CONECT      F08    1 C05
CONECT      C09    3 C10  C04  C32
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    4 C13  C15  H14 H14A
CONECT      N16    3 C15  C17 HN16
CONECT      O18    1 C17
CONECT      C19    3 C17  C20  C25
CONECT      CL1    1 C20
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C19  CL2
CONECT      CL2    1 C25
CONECT      C27    3 C15  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27 HO29
CONECT      C30    3 C13  C31  H30
CONECT      C31    3 C10  C30  H31
CONECT      C32    3 C09  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C02  C32  C35
CONECT      C35    4 N34  H35 H35A H35B
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    0DU             54
HETNAM     0DU N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(triflu
HETNAM   2 0DU oromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
FORMUL      0DU    C24 H19 Cl2 F3 N2 O4

RESIDUE   0DV     76
CONECT      CAQ    4 CAP  H1   H2   H3
CONECT      CAP    4 CAQ  CAR  CAN  H4
CONECT      CAR    4 CAP  H5   H6   H7
CONECT      CAN    3 CAP  CAF  CAM
CONECT      CAF    3 CAN  CAE  CAG
CONECT      CAM    4 CAN  CAL  H8   H9
CONECT      CAL    4 CAM  CAE  H10  H11
CONECT      CAE    4 CAF  CAL  CAO  CAD
CONECT      CAO    4 CAE  H12  H13  H14
CONECT      CAD    3 CAE  CAC  H15
CONECT      CAC    3 CAD  CAK  CAB
CONECT      CAK    4 CAC  CAV  CAJ  H16
CONECT      CAV    4 CAK  OBH  H17  H18
CONECT      OBH    2 CAV  H19
CONECT      CAJ    4 CAK  CAI  H20  H21
CONECT      CAI    4 CAJ  CAB  H22  H23
CONECT      CAB    4 CAC  CAI  CAA  H24
CONECT      CAA    4 CAB  CAS  CAH  H25
CONECT      CAS    4 CAA  H26  H27  H28
CONECT      CAH    4 CAA  OAU  CAG  H29
CONECT      OAU    2 CAH  H30
CONECT      CAG    4 CAF  CAH  O1   H31
CONECT      O1     2 CAG  C1
CONECT      C1     4 O1   O5   C2   H32
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H33
CONECT      C6     4 C5   O6   H34  H35
CONECT      O6     2 C6   H36
CONECT      C4     4 C5   O4   C3   H37
CONECT      O4     2 C4   H38
CONECT      C3     4 C4   O3   C2   H39
CONECT      O3     2 C3   H40
CONECT      C2     4 C1   C3   O2   H41
CONECT      O2     2 C2   H42
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAP
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAD
CONECT      H16    1 CAK
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 OBH
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAI
CONECT      H23    1 CAI
CONECT      H24    1 CAB
CONECT      H25    1 CAA
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H29    1 CAH
CONECT      H30    1 OAU
CONECT      H31    1 CAG
CONECT      H32    1 C1
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 O6
CONECT      H37    1 C4
CONECT      H38    1 O4
CONECT      H39    1 C3
CONECT      H40    1 O3
CONECT      H41    1 C2
CONECT      H42    1 O2
END   
HET    0DV             76
HETSYN     0DV Fusicoccin H
HETNAM     0DV (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-
HETNAM   2 0DV 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d
HETNAM   3 0DV ecahydrod icyclopenta[a,d][8]annulen-4-yl alpha-D-gulop
HETNAM   4 0DV yranoside
FORMUL      0DV    C26 H42 O8

RESIDUE   0DX    126
CONECT      CAA    4 NCA  HAA HAAA HAAB
CONECT      CAB    4 NCB  HAB HABA HABB
CONECT      OAE    1 CBQ
CONECT      OAF    1 CBR
CONECT      OAG    1 CBS
CONECT      OAH    1 CBT
CONECT      CAI    3 CBP  CBU  HAI
CONECT      CAJ    3 CBO  CBV  HAJ
CONECT      CAK    4 CAO  CAQ  HAK HAKA
CONECT      CAL    4 CAP  CAR  HAL HALA
CONECT      CAM    4 CAS  CBK  HAM HAMA
CONECT      CAN    4 CAT  CBL  HAN HANA
CONECT      CAO    4 CAK  NBM  HAO HAOA
CONECT      CAP    4 CAL  NBN  HAP HAPA
CONECT      CAQ    4 CAK  NCE  HAQ HAQA
CONECT      CAR    4 CAL  NCF  HAR HARA
CONECT      CAS    4 CAM  NCG  HAS HASA
CONECT      CAT    4 CAN  NCH  HAT HATA
CONECT      CAU    4 CBC  NCA  HAU HAUA
CONECT      CAV    4 CBD  NCA  HAV HAVA
CONECT      CAW    4 CBE  NCB  HAW HAWA
CONECT      CAX    4 CBF  NCB  HAX HAXA
CONECT      CAY    4 CBG  OCC  HAY HAYA
CONECT      CAZ    4 CBH  OCC  HAZ HAZA
CONECT      CBA    4 CBI  OCD  HBA HBAA
CONECT      CBB    4 CBJ  OCD  HBB HBBA
CONECT      CBC    4 CAU  NCE  HBC HBCA
CONECT      CBD    4 CAV  NCE  HBD HBDA
CONECT      CBE    4 CAW  NCF  HBE HBEA
CONECT      CBF    4 CAX  NCF  HBF HBFA
CONECT      CBG    4 CAY  NCG  HBG HBGA
CONECT      CBH    4 CAZ  NCG  HBH HBHA
CONECT      CBI    4 CBA  NCH  HBI HBIA
CONECT      CBJ    4 CBB  NCH  HBJ HBJA
CONECT      CBK    4 CAM  NCI  HBK HBKA
CONECT      CBL    4 CAN  NCJ  HBL HBLA
CONECT      NBM    3 CAO  CBO HNBM
CONECT      NBN    3 CAP  CBP HNBN
CONECT      CBO    3 CAJ  NBM  CBW
CONECT      CBP    3 CAI  NBN  CBX
CONECT      CBQ    3 OAE  CBU  NCI
CONECT      CBR    3 OAF  CBV  NCJ
CONECT      CBS    3 OAG  CBW  NCI
CONECT      CBT    3 OAH  CBX  NCJ
CONECT      CBU    3 CAI  CBQ  CBY
CONECT      CBV    3 CAJ  CBR  CBZ
CONECT      CBW    3 CBO  CBS  CBY
CONECT      CBX    3 CBP  CBT  CBZ
CONECT      CBY    3 CBU  CBW  CBZ
CONECT      CBZ    3 CBV  CBX  CBY
CONECT      NCA    3 CAA  CAU  CAV
CONECT      NCB    3 CAB  CAW  CAX
CONECT      OCC    2 CAY  CAZ
CONECT      OCD    2 CBA  CBB
CONECT      NCE    3 CAQ  CBC  CBD
CONECT      NCF    3 CAR  CBE  CBF
CONECT      NCG    3 CAS  CBG  CBH
CONECT      NCH    3 CAT  CBI  CBJ
CONECT      NCI    3 CBK  CBQ  CBS
CONECT      NCJ    3 CBL  CBR  CBT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBM    1 NBM
CONECT     HNBN    1 NBN
END   
HET    0DX            126
HETNAM     0DX 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bi
HETNAM   2 0DX s[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthrolin
HETNAM   3 0DX e-1,3,6,8(2H,7H)-tetrone
FORMUL      0DX    C44 H66 N10 O6

RESIDUE   0DY     55
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1  OD1  ND2
CONECT      OD1    1 CG1
CONECT      ND2    3 CG1 HD24 HD25
CONECT      N2     3 C2   CB2  HN1
CONECT      CB2    4 N2   CG2 HB11 HB22
CONECT      CG2    3 CB2 CD11 CD21
CONECT     CD11    3 CG2  CE1 HD14
CONECT      CE1    3CD11  CZ  HC11
CONECT     CD21    3 CG2  CE2 HC21
CONECT      CE2    3CD21  CZ   NE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT      NE2    3 CE2 HE21 HE22
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD24    1 ND2
CONECT     HD25    1 ND2
CONECT      HN1    1 N2
CONECT     HB11    1 CB2
CONECT     HB22    1 CB2
CONECT     HD14    1CD11
CONECT     HC11    1 CE1
CONECT     HC21    1CD21
CONECT     HCZ1    1 CZ
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    0DY             55
HETSYN     0DY HONH-iBM-Asn-NHBn(m-NH2)
HETNAM     0DY N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-
HETNAM   2 0DY methylpentanoyl]-L-aspartamide
FORMUL      0DY    C18 H27 N5 O5

RESIDUE   0E0     39
CONECT      C1     3 N2   C7   C16
CONECT      N2     3 C1   C3   H20
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C20
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C1   C6   C8
CONECT      C8     4 C7   O9   H2   H3
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11  C16  H4
CONECT      C11    4 C10  C12  C13  C15
CONECT      C12    4 C11  H5   H6   H7
CONECT      C13    4 C11  O14  H8   H9
CONECT      O14    2 C13  H10
CONECT      C15    4 C11  H11  H12  H13
CONECT      C16    4 C1   C10  H14  H15
CONECT      C17    3 C6   C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C5   C19  H19
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 O14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N2
END   
HET    0E0             39
HETNAM     0E0 (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahyd
HETNAM   2 0E0 ro-6H-pyrano[4,3-c]isoquinolin-6-one
FORMUL      0E0    C16 H19 N1 O3

RESIDUE   0E1     30
CONECT      C1     3 C2   C4   C8
CONECT      C2     2 C1   N3
CONECT      N3     1 C2
CONECT      C4     3 C1   C5   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   C16
CONECT      N7     2 C6   C8
CONECT      C8     3 C1   N7   O9
CONECT      O9     2 C8   H2
CONECT      C10    4 C5   O11  H3   H4
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C16  H5
CONECT      C13    4 C12  C14  C15  H6
CONECT      C14    4 C13  H7   H8   H9
CONECT      C15    4 C13  H10  H11  H12
CONECT      C16    4 C6   C12  H13  H14
CONECT      H1     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H2     1 O9
END   
HET    0E1             30
HETNAM     0E1 (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,
HETNAM   2 0E1 3-b]pyridine-3-carbonitrile
FORMUL      0E1    C12 H14 N2 O2

RESIDUE   0E5     23
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   C19  O3
CONECT      C4     4 C3   H6   H7   H8
CONECT      N1     3 C19  H30  H10
CONECT      C19    4 C3   N1   C20  H31
CONECT      C20    3 C19  O6   OXT
CONECT      O6     1 C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H30    1 N1
CONECT      H31    1 C19
CONECT      OXT    2 C20  HXT
CONECT      HXT    1 OXT
CONECT      H10    1 N1
CONECT      O3     2 C3   H9
CONECT      H9     1 O3
END   
HET    0E5             23
HETNAM     0E5 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid
FORMUL      0E5    C6 H13 N1 O3

RESIDUE   0E6     69
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N3
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C21    3 O21  C31  C11
CONECT      O21    1 C21
CONECT      C31    4 C21  N3   C41  H3
CONECT      N3     3 C    C31 HN32
CONECT      C41    4 C31  O'  H411  H42
CONECT      O'     2 C41  C'
CONECT      C'     4 O'   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    4 C21  CL   H11  H12
CONECT      CL     1 C11
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H3     1 C31
CONECT     HN32    1 N3
CONECT     H411    1 C41
CONECT      H42    1 C41
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H11    1 C11
CONECT      H12    1 C11
END   
HET    0E6             69
HETSYN     0E6 benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone
HETNAM     0E6 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(
HETNAM   2 0E6 benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]
HETNAM   3 0E6 amino}met haniminium
FORMUL      0E6    C25 H33 Cl1 N5 O5 1+

RESIDUE   0E7     78
CONECT      C      3 O    CA   N
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     4 CB   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C1   CB1  HA
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG  HB21  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB2  C2   HA3
CONECT      CB2    4 CA2  CG2  OG1  HB
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT      OG1    2 CB2  HG1
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  HN2
CONECT      CA3    4 N2   C3   CB3  HA4
CONECT      C3     3 CA3  O3   OXT
CONECT      CB3    4 CA3  CG1 HBC1 HBC2
CONECT      CG1    3 CB3 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD12
CONECT     CD21    3 CG1 CE21 HD22
CONECT     CE11    3CD11  CZ2 HE11
CONECT     CE21    3CD21  CZ2 HE21
CONECT      CZ2    3CE11 CE21  HZ1
CONECT      O3     1 C3
CONECT      CM     4 OXT HMC1 HMC2 HMC3
CONECT      OXT    2 C3   CM
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ1
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT      HB     1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HN2    1 N2
CONECT      HA4    1 CA3
CONECT     HBC1    1 CB3
CONECT     HBC2    1 CB3
CONECT     HD12    1CD11
CONECT     HD22    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    0E7             78
HETSYN     0E7 BMS-183507
HETNAM     0E7 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-a
HETNAM   2 0E7 llothreonyl-L-phenylalaninate
FORMUL      0E7    C28 H38 N6 O6

RESIDUE   0E8     84
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C4     4 O    CA   C21  HC
CONECT      O      2 C4   HO
CONECT      CA     4 C4   N    CB   HA
CONECT      N      3 C    CA   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C21  C31  HN1
CONECT      C21    4 C4   N1  H221 H231
CONECT      C31    4 N1   C5  H321 H331
CONECT      C5     4 C31  O3   CA1  HC1
CONECT      O3     2 C5   HO1
CONECT      CA1    4 C5   N2   CB1  HA1
CONECT      N2     3 CA1  C6   H1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      O11    1 C6
CONECT      C6     3 N2   O11  O21
CONECT      O21    2 C6   CT1
CONECT      CT1    4 O21  C11  C22  C32
CONECT      C11    4 CT1 H111 H121 H131
CONECT      C22    4 CT1 H211 H222 H232
CONECT      C32    4 CT1 H311 H322 H332
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HC     1 C4
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN1    1 N1
CONECT     H221    1 C21
CONECT     H231    1 C21
CONECT     H321    1 C31
CONECT     H331    1 C31
CONECT      HC1    1 C5
CONECT      HO1    1 O3
CONECT      HA1    1 CA1
CONECT      H1     1 N2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT     H111    1 C11
CONECT     H121    1 C11
CONECT     H131    1 C11
CONECT     H211    1 C22
CONECT     H222    1 C22
CONECT     H232    1 C22
CONECT     H311    1 C32
CONECT     H322    1 C32
CONECT     H332    1 C32
END   
HET    0E8             84
HETSYN     0E8 BMS-182193
HETNAM     0E8 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutan
HETNAM   2 0E8 e-4,2-diyl]}biscarbamate
FORMUL      0E8    C30 H45 N3 O6

RESIDUE   0E9    106
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C11    4 C21  C1A  H11  H12
CONECT      C21    4 C11  N2   C31  H2
CONECT      N2     3 C    C21 HN22
CONECT      C31    4 C21  O3   C41  H3
CONECT      O3     2 C31  HO3
CONECT      C41    4 C31  N4   C51  H4
CONECT      N4     3 C41  C9  HN42
CONECT      C51    4 C41  C1B H511  H52
CONECT      C1A    3 C11  C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1B    3 C51  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N1     3 CA1  C12  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 N4   CA1  O4
CONECT      O4     1 C9
CONECT      CB1    4 CA1 CG11 CG21  HB1
CONECT     CG11    4 CB1 HG14 HG15 HG16
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      C12    3 N1   O11  O21
CONECT      O11    1 C12
CONECT      O21    2 C12  C22
CONECT      C22    4 O21  C32 H211 H221
CONECT      C32    3 C22  C42  C81
CONECT      C42    3 C32  C52 H411
CONECT      C52    3 C42  C61 H512
CONECT      C61    3 C52  C71 H611
CONECT      C71    3 C61  C81 H711
CONECT      C81    3 C32  C71 H811
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H2     1 C21
CONECT     HN22    1 N2
CONECT      H3     1 C31
CONECT      HO3    1 O3
CONECT      H4     1 C41
CONECT     HN42    1 N4
CONECT     H511    1 C51
CONECT      H52    1 C51
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     H211    1 C22
CONECT     H221    1 C22
CONECT     H411    1 C42
CONECT     H512    1 C52
CONECT     H611    1 C61
CONECT     H711    1 C71
CONECT     H811    1 C81
END   
HET    0E9            106
HETSYN     0E9 A-74704
HETNAM     0E9 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-
HETNAM   2 0E9 methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-tria
HETNAM   3 0E9 zatridec-1-yl]carbamate
FORMUL      0E9    C43 H52 N4 O7

RESIDUE   0EA     29
CONECT      O1     2 C5   H2
CONECT      C5     3 O1   C6   C7
CONECT      C6     3 C5   C10  H9
CONECT      C7     3 C5   O5   C8
CONECT      O5     2 C7   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C6   C9   C11
CONECT      C11    4 C10  O8   C12  H13
CONECT      O8     2 C11  H14
CONECT      C12    4 C11  N6   C14  H15
CONECT      N6     3 C12  C13  H16
CONECT      C13    4 N6   H18  H19  H20
CONECT      C14    3 C12  O3   OXT
CONECT      O3     1 C14
CONECT      H9     1 C6
CONECT      H10    1 O5
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 O8
CONECT      H15    1 C12
CONECT      H16    1 N6
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H2     1 O1
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    0EA             29
HETNAM     0EA (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine
FORMUL      0EA    C10 H13 N1 O5

RESIDUE   0EC     40
CONECT      C1     3 N2   N6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   N5   N6
CONECT      N5     3 C5   HN5 HN5A
CONECT      N6     2 C1   C5
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   C8A
CONECT      C9     3 C8   O9   C10
CONECT      O9     2 C9   C9A
CONECT      C10    3 C4   C9   H10
CONECT      N11    3 C1   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C8A    4 O8   H8A H8AA H8AB
CONECT      C9A    4 O9   H9A H9AA H9AB
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN14    1 N14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     HN5A    1 N5
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
CONECT      H9A    1 C9A
CONECT     H9AA    1 C9A
CONECT     H9AB    1 C9A
END   
HET    0EC             40
HETNAM     0EC 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
FORMUL      0EC    C14 H19 N5 O2

RESIDUE   0ED     92
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   N1   HG1
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 CG   CA1  H1
CONECT      CA1    4 N1   C    CB1  HA
CONECT      C      3 CA1  O    N2
CONECT      O      1 C
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      N2     3 C    CA2  H2
CONECT      CA2    4 N2   C9   CB2  HA3
CONECT      C9     3 CA2  O3   N2'
CONECT      O3     1 C9
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    3 CB2 CD11 CD21
CONECT     CD11    3 CG2  CE1  HD1
CONECT     CD21    3 CG2  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O11    2 C21  C61
CONECT      C21    4 O11  C31 H211 H221
CONECT      C31    4 C21  N4   H31  H32
CONECT      N4     3 C31  C51  C1'
CONECT      C51    4 N4   C61 H511  H52
CONECT      C61    4 O11  C51 H611  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C9   C2' HN21
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA     1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H2     1 N2
CONECT      HA3    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ     1 CZ
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT     H511    1 C51
CONECT      H52    1 C51
CONECT     H611    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
END   
HET    0ED             92
HETNAM     0ED N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]
HETNAM   2 0ED -L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
FORMUL      0ED    C33 H47 N5 O7

RESIDUE   0EF     64
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG  HB21 HB31
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  H1
CONECT      CA2    4 N2   CB2  NHO  HA2
CONECT      CB2    4 CA2  CG1 HB22 HB32
CONECT      CG1    3 CB2  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NHO    3 CA2  C6   HN
CONECT      C6     3 NHO  O4   OXT
CONECT      O4     1 C6
CONECT      OXT    2 C6   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 NHO
CONECT      HXT    1 OXT
END   
HET    0EF             64
HETSYN     0EF N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BE
HETSYN   2 0EF NZOYL HYDROXYLAMINE
HETNAM     0EF N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamin
HETNAM   2 0EF o)-2-phenylethyl]-L-prolinamide
FORMUL      0EF    C22 H32 N4 O6

RESIDUE   0EG     59
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG  HB21 HB31
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  HN2
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG1  CG2  HB
CONECT      CG1    4 CB2 HG11 HG12 HG13
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT      B      3 CA2  O11  O21
CONECT      O11    2 B    HO1
CONECT      O21    2 B    HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O11
CONECT      HO2    1 O21
END   
HET    0EG             59
HETSYN     0EG N-tert-butyloxycarbonylalanylprolylvaline boronic acid
HETNAM     0EG N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxybo
HETNAM   2 0EG ranyl)-2-methylpropyl]-L-prolinamide
FORMUL      0EG    C17 H32 B1 N3 O6

RESIDUE   0EH     34
CONECT      OAD    1 CAE
CONECT      CAE    3 OAD  CAF  O1
CONECT      CAF    4 CAE  CAA  CAB  NAC
CONECT      CAA    4 CAF  H2   H3   H4
CONECT      CAB    4 CAF  CAO  H5   H6
CONECT      NAC    3 CAF  H7   H8
CONECT      CAO    4 CAB  CAP  H10  H11
CONECT      CAP    4 CAO  CAQ  H12  H13
CONECT      CAQ    4 CAP  CAR  H14  H15
CONECT      CAR    4 CAQ  CAS  H16  H17
CONECT      CAS    4 CAR  CAT  H18  H19
CONECT      CAT    4 CAS  H20  H21  H22
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      O1     2 CAE  H1
CONECT      H1     1 O1
END   
HET    0EH             34
HETNAM     0EH (2R)-2-amino-2-methylnonanoic acid
FORMUL      0EH    C10 H21 N1 O2

RESIDUE   0EI     84
CONECT      N1     2 C4   N2
CONECT      C2     3 C3   C1   H1
CONECT      N3     3 C15  C8   H2
CONECT      C4     3 N1   C13  C3
CONECT      N4     2 C19  C26
CONECT      C5     3 C6   C10  N2
CONECT      C6     3 C5   C7   H3
CONECT      F      1 C23
CONECT      C23    3 F    C22  C24
CONECT      C22    3 C23  C21  H4
CONECT      C21    3 C22  C20  H5
CONECT      C24    3 C23  C25  H6
CONECT      C25    3 C24  C20  H7
CONECT      C20    3 C21  C25  C19
CONECT      C19    3 N4   C20  C18
CONECT      C26    3 N4   S    N5
CONECT      S      2 C26  C27
CONECT      C27    4 S    H8   H9   H10
CONECT      N5     3 C26  C28  C18
CONECT      C28    4 N5   H11  H12  H13
CONECT      C18    3 C19  N5   C17
CONECT      C17    3 C18  C16  C29
CONECT      C16    3 C17  C15  H14
CONECT      C29    3 C17  C30  H15
CONECT      C30    3 C29  N6   H16
CONECT      N6     2 C30  C15
CONECT      C15    3 N3   C16  N6
CONECT      C8     3 N3   C7   C9
CONECT      C7     3 C6   C8   H17
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C5   C9   C11
CONECT      N2     2 N1   C5
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    3 C4   C12  C14
CONECT      C3     3 C2   C4   H23
CONECT      C14    3 C13  C1   H24
CONECT      C1     3 C2   C14  N
CONECT      N      3 C1   C    H25
CONECT      C      3 N    O    C31
CONECT      O      1 C
CONECT      C31    4 C    C32  H26  H27
CONECT      C32    4 C31  C33  H28  H29
CONECT      C33    4 C32  N7   H30  H31
CONECT      N7     3 C33  C35  C34
CONECT      C35    4 N7   H33  H34  H35
CONECT      C34    4 N7   H36  H37  H38
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C22
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C16
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C3
CONECT      H24    1 C14
CONECT      H25    1 N
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C34
END   
HET    0EI             84
HETNAM     0EI 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-m
HETNAM   2 0EI ethyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino
HETNAM   3 0EI ]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanami
HETNAM   4 0EI de
FORMUL      0EI    C36 H37 F1 N8 O1 S1

RESIDUE   0EJ     59
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   PA1
CONECT      O12    2 C2   PA2
CONECT      O13    2 C3   PA3
CONECT      O14    2 C4   PA4
CONECT      O15    2 C5   CA5
CONECT      O16    2 C6   PA6
CONECT      O21    2 PA1 HO21
CONECT      O22    2 PA2 HO22
CONECT      O23    2 PA3 HO23
CONECT      O24    2 PA4 HO24
CONECT      O25    1 CA5
CONECT      O26    2 PA6 HO26
CONECT      O31    2 PA1 HO31
CONECT      O32    1 PA2
CONECT      O33    1 PA3
CONECT      O34    1 PA4
CONECT      O36    2 PA6 HO36
CONECT      O41    1 PA1
CONECT      O42    2 PA2 HO42
CONECT      O43    2 PA3 HO43
CONECT      O44    2 PA4 HO44
CONECT      O45    2 PB5 HO45
CONECT      O46    1 PA6
CONECT      O55    2 PB5 HO55
CONECT      O65    1 PB5
CONECT      PA1    4 O11  O21  O31  O41
CONECT      PA2    4 O12  O22  O32  O42
CONECT      PA3    4 O13  O23  O33  O43
CONECT      PA4    4 O14  O24  O34  O44
CONECT      CA5    3 O15  O25  CB5
CONECT      PA6    4 O16  O26  O36  O46
CONECT      CB5    4 CA5  PB5  HB5 HB5A
CONECT      PB5    4 O45  O55  O65  CB5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO21    1 O21
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO24    1 O24
xxCONECT     HO26    1 O26
xxCONECT     HO31    1 O31
xxCONECT     HO36    1 O36
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO44    1 O44
xxCONECT     HO45    1 O45
xxCONECT     HO55    1 O55
CONECT      HB5    1 CB5
CONECT     HB5A    1 CB5
END   
HET    0EJ             59
HETNAM     0EJ (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosp
HETNAM   2 0EJ honooxy)cyclohexyl]oxy}ethyl)phosphonic acid
FORMUL      0EJ    C8 H20 O25 P6

RESIDUE   0EK    145
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 CE12 HD12 HD13
CONECT     CD22    4 CG2 CE21 HD23 HD22
CONECT     CE12    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD22  CZ1 HE23 HE22
CONECT      CZ1    4CE12 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N11  HM1  HM2
CONECT      N11    3 CM  CB21  C6
CONECT     CB21    4 N11 CG21 HB23 HB24
CONECT     CG21    4CB21  CD3  CD4  HG2
CONECT      CD3    4CG21 HD31 HD32 HD33
CONECT      CD4    4CG21 HD41 HD42 HD43
CONECT      C6     3 N11  O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O5   N4
CONECT      O5     1 C7
CONECT      CB3    4 CA3  CG3 HB25 HB33
CONECT      CG3    4 CB3  CD  HG21  HG3
CONECT      CD     4 CG3  CE  HD24  HD3
CONECT      CE     4 CD   NZ  HE24  HE3
CONECT      NZ     4 CE   HZ1 HZ21 HZ31
CONECT      N4     3 C7   CA4  H4
CONECT      CA4    4 N4   C8   CB4  HA4
CONECT      C8     3 CA4  O6   OXT
CONECT      O6     1 C8
CONECT      CB4    4 CA4  CG4 HB26 HB34
CONECT      CG4    3 CB4 CD12 CD23
CONECT     CD12    3 CG4 CE13 HD14
CONECT     CD23    3 CG4 CE22 HD25
CONECT     CE13    3CD12  CZ2 HE14
CONECT     CE22    3CD23  CZ2 HE25
CONECT      CZ2    3CE13 CE22  HZ4
CONECT      OXT    2 C8   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD22
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE13    1CE12
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HB23    1CB21
CONECT     HB24    1CB21
CONECT      HG2    1CG21
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB25    1 CB3
CONECT     HB33    1 CB3
CONECT     HG21    1 CG3
CONECT      HG3    1 CG3
CONECT     HD24    1 CD
CONECT      HD3    1 CD
CONECT     HE24    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT     HZ21    1 NZ
CONECT     HZ31    1 NZ
CONECT      H4     1 N4
CONECT      HA4    1 CA4
CONECT     HB26    1 CB4
CONECT     HB34    1 CB4
CONECT     HD14    1CD12
CONECT     HD25    1CD23
CONECT     HE14    1CE13
CONECT     HE25    1CE22
CONECT      HZ4    1 CZ2
CONECT      HXT    1 OXT
END   
HET    0EK            145
HETSYN     0EK CP-69,799
HETNAM     0EK 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phe
HETNAM   2 0EK nylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-
HETNAM   3 0EK cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-
HETNAM   4 0EK norleucyl-L-phenylalanine
FORMUL      0EK    C50 H77 N9 O9 2+

RESIDUE   0EL    146
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 CE12 HD12 HD13
CONECT     CD22    4 CG2 CE21 HD23 HD22
CONECT     CE12    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD22  CZ1 HE23 HE22
CONECT      CZ1    4CE12 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH  CA21  HM1  HM2
CONECT     CA21    4 CM  CB21  C6  HA21
CONECT     CB21    4CA21 CG21 HB23 HB24
CONECT     CG21    4CB21  CD3  CD4  HG2
CONECT      CD3    4CG21 HD31 HD32 HD33
CONECT      CD4    4CG21 HD41 HD42 HD43
CONECT      C6     3CA21  O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O5   N4
CONECT      O5     1 C7
CONECT      CB3    4 CA3  CG3 HB25 HB33
CONECT      CG3    4 CB3  CD  HG21  HG3
CONECT      CD     4 CG3  CE  HD24  HD3
CONECT      CE     4 CD   NZ  HE24  HE3
CONECT      NZ     4 CE   HZ1 HZ21 HZ31
CONECT      N4     3 C7   CA4  H4
CONECT      CA4    4 N4   C8   CB4  HA4
CONECT      C8     3 CA4  O6   OXT
CONECT      O6     1 C8
CONECT      CB4    4 CA4  CG4 HB26 HB34
CONECT      CG4    3 CB4 CD12 CD23
CONECT     CD12    3 CG4 CE13 HD14
CONECT     CD23    3 CG4 CE22 HD25
CONECT     CE13    3CD12  CZ2 HE14
CONECT     CE22    3CD23  CZ2 HE25
CONECT      CZ2    3CE13 CE22  HZ4
CONECT      OXT    2 C8   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD22
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE13    1CE12
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HA21    1CA21
CONECT     HB23    1CB21
CONECT     HB24    1CB21
CONECT      HG2    1CG21
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB25    1 CB3
CONECT     HB33    1 CB3
CONECT     HG21    1 CG3
CONECT      HG3    1 CG3
CONECT     HD24    1 CD
CONECT      HD3    1 CD
CONECT     HE24    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT     HZ21    1 NZ
CONECT     HZ31    1 NZ
CONECT      H4     1 N4
CONECT      HA4    1 CA4
CONECT     HB26    1 CB4
CONECT     HB34    1 CB4
CONECT     HD14    1CD12
CONECT     HD25    1CD23
CONECT     HE14    1CE13
CONECT     HE25    1CE22
CONECT      HZ4    1 CZ2
CONECT      HXT    1 OXT
END   
HET    0EL            146
HETNAM     0EL 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-p
HETNAM   2 0EL henylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-
HETNAM   3 0EL 6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-no
HETNAM   4 0EL rleucylphenylalanine
FORMUL      0EL    C51 H78 N8 O9 2+

RESIDUE   0EM     98
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   CB2  P    HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 HD12 HD13 HD14
CONECT     CD22    4 CG2 HD22 HD23 HD24
CONECT      P      4 CA2  O1P  O2P  CM
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CM     4 P    C6   HM1  HM2
CONECT      C6     3 CM   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   CA3  HN2
CONECT      CA3    4 N3   CB3 HA11 HA21
CONECT      CB3    4 CA3 CG11 CG21  HB
CONECT     CG11    4 CB3 CD12 HG11 HG12
CONECT     CG21    4 CB3 HG21 HG22 HG23
CONECT     CD12    4CG11 HD15 HD25  HD3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD14    1CD11
CONECT     HD22    1CD22
CONECT     HD23    1CD22
CONECT     HD24    1CD22
xxCONECT     HOP2    1 O2P
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN2    1 N3
CONECT     HA11    1 CA3
CONECT     HA21    1 CA3
CONECT      HB     1 CB3
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG21    1CG21
CONECT     HG22    1CG21
CONECT     HG23    1CG21
CONECT     HD15    1CD12
CONECT     HD25    1CD12
CONECT      HD3    1CD12
END   
HET    0EM             98
HETSYN     0EM PD-130,328
HETNAM     0EM N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-h
HETNAM   2 0EM ydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phospho
HETNAM   3 0EM ryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alanin
HETNAM   4 0EM amide
FORMUL      0EM    C32 H52 N6 O7 P1 1+

RESIDUE   0EN     63
CONECT      O1     1 C1
CONECT      C1     3 O1   C4   N1
CONECT      C4     3 C1   C5   O3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   O3   H3
CONECT      O3     2 C4   C7
CONECT      N1     3 C1   C8   C2
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C14  C12
CONECT      C14    4 C11  C15  C16  C17
CONECT      C15    4 C14  H6   H7   H8
CONECT      C16    4 C14  H9   H10  H11
CONECT      C17    4 C14  H12  H13  H14
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C8   C12  H16
CONECT      C2     4 N1   C3   C18  H17
CONECT      C3     3 C2   N2   O2
CONECT      N2     3 C3   C23  H18
CONECT      C23    4 N2   C24  C25  C26
CONECT      C24    4 C23  H19  H20  H21
CONECT      C25    4 C23  H22  H23  H24
CONECT      C26    4 C23  H25  H26  H27
CONECT      O2     1 C3
CONECT      C18    3 C2   C19  C22
CONECT      C19    3 C18  C20  H28
CONECT      C20    3 C19  C21  H29
CONECT      C21    3 C20  N3   H30
CONECT      N3     2 C21  C22
CONECT      C22    3 C18  N3   H31
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C2
CONECT      H18    1 N2
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C22
END   
HET    0EN             63
HETNAM     0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl
HETNAM   2 0EN ]-N-(4-tert-butylphenyl)furan-2-carboxamide
FORMUL      0EN    C26 H31 N3 O3

RESIDUE   0EO    100
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C4     3 O11  CA1  N1
CONECT      O11    1 C4
CONECT      CA1    4 C4   CM   HA1  HA2
CONECT      CM     4 CA1  CH   HM   HM1
CONECT      CH     4 CM   OH   CA   HCH
CONECT      OH     2 CH   HO1
CONECT      CA     4 CH   N    CB   HA
CONECT      N      3 C    CA   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA2  H1
CONECT      CA2    4 N1   CB1  CH1  HA3
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1 CD11 CD21  HG
CONECT     CD11    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1 CE21 HD23 HD22
CONECT     CE11    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD21  CZ1 HE23 HE22
CONECT      CZ1    4CE11 CE21  HZ2  HZ3
CONECT      CH1    4 CA2  OH1  CM1  HH
CONECT      OH1    2 CH1  HO
CONECT      CM1    4 CH1  C5  HM11  HM2
CONECT      C5     3 CM1  O    N2
CONECT      O      1 C5
CONECT      N2     3 C5   CA3  H2
CONECT      CA3    4 N2   C6   CB2  HA4
CONECT      C6     3 CA3  O3   OXT
CONECT      O3     1 C6
CONECT      CB2    4 CA3  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD12 CD22  HG1
CONECT     CD12    4 CG2 HD11 HD14 HD15
CONECT     CD22    4 CG2 HD21 HD24 HD25
CONECT      OXT    2 C6   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HA1    1 CA1
CONECT      HM     1 CM
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HCH    1 CH
CONECT      HO1    1 OH
CONECT      HM1    1 CM
CONECT      HA2    1 CA1
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH1
CONECT      HO     1 OH1
CONECT     HM11    1 CM1
CONECT      HM2    1 CM1
CONECT      H2     1 N2
CONECT      HA4    1 CA3
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG1    1 CG2
CONECT     HD11    1CD12
CONECT     HD14    1CD12
CONECT     HD15    1CD12
CONECT     HD21    1CD22
CONECT     HD24    1CD22
CONECT     HD25    1CD22
CONECT      HXT    1 OXT
END   
HET    0EO            100
HETSYN     0EO PD125754
HETNAM     0EO (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylp
HETNAM   2 0EO ropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexano
HETNAM   3 0EO yl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentano
HETNAM   4 0EO ic acid
FORMUL      0EO    C34 H55 N3 O8

RESIDUE   0ER     37
CONECT      C14    3 C13  C15  O23
CONECT      C5     4 O4   H1   H2   H3
CONECT      C6     3 C8   C1   O7
CONECT      C11    3 C10  C13  O12
CONECT      C8     3 C6   C9   C10
CONECT      C9     4 C8   H4   H5   H6
CONECT      C10    3 C11  C8   H7
CONECT      C13    3 C14  C11  C1
CONECT      C1     3 C6   C13  C2
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C16  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C2     3 C1   O3   O4
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C15  C20  O22
CONECT      O12    2 C11  H11
CONECT      O17    2 C16  H12
CONECT      O22    2 C21  H13
CONECT      O23    1 C14
CONECT      O3     1 C2
CONECT      O4     2 C5   C2
CONECT      O7     2 C6   H14
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 O12
CONECT      H12    1 O17
CONECT      H13    1 O22
CONECT      H14    1 O7
END   
HET    0ER             37
HETNAM     0ER methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6
HETNAM   2 0ER -bis(oxidanyl)benzoate
FORMUL      0ER    C16 H14 O7

RESIDUE   0ET    118
CONECT      S1     2 C2   CP
CONECT      C2     4 S1   C3   H1   H2
CONECT      C3     4 C2   N4   H3   H4
CONECT      N4     3 C3   C5   H5
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 C6   N8   H8   H9
CONECT      N8     3 C7   C9   H10
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      CP     4 S1   C1M  H11  H12
CONECT      C10    4 C9   O10  C11  H13
CONECT      O10    2 C10  H14
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  O6A  H15  H16
CONECT      C13    4 C11  H17  H18  H19
CONECT      C14    4 C11  H20  H21  H22
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 P1A  H23
CONECT      P1A    4 O1A  O2A  O3A  O5X
CONECT      C1M    4 CP   O1M  C2M  H24
CONECT      O1M    2 C1M  H25
CONECT      C1X    4 C2X  O4X  N9A  H26
CONECT      C2A    3 N1A  N3A  H27
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2M    4 C1M  C3M  H28  H29
CONECT      C2X    4 C1X  O2X  C3X  H30
CONECT      O2X    2 C2X  H31
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3M    4 C2M  C4M  H32  H33
CONECT      C3X    4 C2X  O3X  C4X  H34
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O7A  O8A  O9A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A  H35
CONECT      C4M    4 C3M  C5M  H36  H57
CONECT      C4X    4 C3X  O4X  C5X  H37
CONECT      O4X    2 C1X  C4X
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5M    4 C4M  C6M  H38  H58
CONECT      C5X    4 C4X  O5X  H39  H40
CONECT      O5X    2 P1A  C5X
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H41  H42
CONECT      O6A    2 C12  P2A
CONECT      C6M    4 C5M  C7M  H43  H44
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3X  H45
CONECT      C7M    4 C6M  C8M  H46  H47
CONECT      C8A    3 N7A  N9A  H48
CONECT      O8A    1 P3X
CONECT      C8M    4 C7M  C9M  H49  H50
CONECT      N9A    3 C1X  C4A  C8A
CONECT      O9A    2 P3X  H51
CONECT      C9M    4 C8M  CAM  H52  H53
CONECT      CAM    4 C9M  H54  H55  H56
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N8
CONECT      H11    1 CP
CONECT      H12    1 CP
CONECT      H13    1 C10
CONECT      H14    1 O10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
xxCONECT      H23    1 O1A
CONECT      H24    1 C1M
CONECT      H25    1 O1M
CONECT      H26    1 C1X
CONECT      H27    1 C2A
CONECT      H28    1 C2M
CONECT      H29    1 C2M
CONECT      H30    1 C2X
CONECT      H31    1 O2X
CONECT      H32    1 C3M
CONECT      H33    1 C3M
CONECT      H34    1 C3X
xxCONECT      H35    1 O4A
CONECT      H36    1 C4M
CONECT      H37    1 C4X
CONECT      H38    1 C5M
CONECT      H39    1 C5X
CONECT      H40    1 C5X
CONECT      H41    1 N6A
CONECT      H42    1 N6A
CONECT      H43    1 C6M
CONECT      H44    1 C6M
xxCONECT      H45    1 O7A
CONECT      H46    1 C7M
CONECT      H47    1 C7M
CONECT      H48    1 C8A
CONECT      H49    1 C8M
CONECT      H50    1 C8M
xxCONECT      H51    1 O9A
CONECT      H52    1 C9M
CONECT      H53    1 C9M
CONECT      H54    1 CAM
CONECT      H55    1 CAM
CONECT      H56    1 CAM
CONECT      H57    1 C4M
CONECT      H58    1 C5M
END   
HET    0ET            118
HETSYN     0ET undecan-2-one-CoA
HETNAM     0ET [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 0ET phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 0ET -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 0ET idene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]p
HETNAM   5 0ET ropyl]amino]butyl] hydrogen phosphate
FORMUL      0ET    C32 H58 N7 O17 P3 S1

RESIDUE   0EU     72
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S7
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   N9   C14
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C35 HN11
CONECT      C14    3 C1   C8   C15
CONECT      C15    3 C14  N15  O15
CONECT      N15    3 C15  C16  C18
CONECT      O15    1 C15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C20  H17 H17A
CONECT      C18    4 N15  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C17  C19  N20  H20
CONECT      N20    3 C20  C21  C24
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C25  H23 H23A
CONECT      C24    4 N20  C25  H24 H24A
CONECT      C25    4 C23  C24  C26  C28
CONECT      C26    3 C25  O26  O27
CONECT      O26    1 C26
CONECT      O27    2 C26  C29
CONECT      C28    4 C25  C29  H28 H28A
CONECT      C29    4 O27  C28  C30  C31
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C35    4 N11  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    0EU             72
HETNAM     0EU 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]
HETNAM   2 0EU dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]
HETNAM   3 0EU -3-ethylurea
FORMUL      0EU    C27 H36 N4 O4 S1

RESIDUE   0EV     65
CONECT      C1     4 N1   H1   H2   C14
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   H9
CONECT      N3     3 C6   C7   H10
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H12
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H14
CONECT      C13    4 N6   H15  H16  C20
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 N3
CONECT      H11    1 C9
CONECT      H12    1 N4
CONECT      H14    1 N6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      C14    4 C1   C15  C19  H4
CONECT      C15    4 C14  C16  H13  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C14  C18  H24  H25
CONECT      C20    4 C13  C21  H26  H27
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C23  C25  H30
CONECT      C25    3 C24  C26  H31
CONECT      C26    3 C21  C25  H32
CONECT      H4     1 C14
CONECT      H13    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C26
END   
HET    0EV             65
HETNAM     0EV 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)
HETNAM   2 0EV amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      0EV    C26 H32 N6 O1

RESIDUE   0EW     58
CONECT      C1     4 S    C    H1   H2
CONECT      C2     4 C3   C4   C8   S
CONECT      C3     4 C2   H3   H4   H5
CONECT      C4     4 C2   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   C9   N
CONECT      N1     3 C8   H10  H11
CONECT      N2     3 C11  C15  H12
CONECT      N3     2 C21  C16
CONECT      O1     1 S
CONECT      C7     4 C6   F    H13  H14
CONECT      C8     3 C2   N1   N
CONECT      C9     3 C6   C10  C14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C9   C13  F1
CONECT      C15    3 N2   O2   C16
CONECT      O2     1 C15
CONECT      F3     1 C19
CONECT      C19    4 F3   O3   F2   O4
CONECT      O3     2 C19  C18
CONECT      F2     1 C19
CONECT      O4     2 C19  C20
CONECT      C20    3 O4   C18  C21
CONECT      C18    3 O3   C20  C17
CONECT      C17    3 C18  C16  H18
CONECT      C21    3 N3   C20  H19
CONECT      C16    3 N3   C15  C17
CONECT      F1     1 C14
CONECT      F      1 C7
CONECT      N      2 C6   C8
CONECT      S      4 C1   C2   O1   O
CONECT      O      1 S
CONECT      C      4 C1   H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 N2
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C17
CONECT      H19    1 C21
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    0EW             58
HETNAM     0EW N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethy
HETNAM   2 0EW l)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophe
HETNAM   3 0EW nyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carb
HETNAM   4 0EW oxamide
FORMUL      0EW    C22 H22 F4 N4 O5 S1

RESIDUE   0EX     61
CONECT      N1     3 C3   C17  H1
CONECT      C3     3 N1   C2   C16
CONECT      C2     3 C3   C4   H2
CONECT      C4     3 C2   C5   C19
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 C5   C7   C16
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   N2   H5   H6
CONECT      N2     3 C8   C9   H7
CONECT      C9     4 N2   C10  H9   H10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C3   C6   N3
CONECT      N3     2 C16  C17
CONECT      C17    3 N1   N3   N4
CONECT      N4     3 C17  C1   H17
CONECT      C1     4 N4   H18  H19  C20
CONECT      N5     2 C5   C18
CONECT      C18    3 N5   N6   N7
CONECT      N6     3 C18  H21  H22
CONECT      N7     3 C18  C19  H23
CONECT      C19    3 C4   N7   O1
CONECT      O1     1 C19
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N4
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H21    1 N6
CONECT      H22    1 N6
CONECT      H23    1 N7
CONECT      C20    4 C1   C21  H8   H16
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C21  C25  H27
CONECT      H8     1 C20
CONECT      H16    1 C20
CONECT      H20    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
END   
HET    0EX             61
HETNAM     0EX 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amin
HETNAM   2 0EX o]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      0EX    C26 H27 N7 O1

RESIDUE   0EY     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      C7     4 C8   N1   H3   H4
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   N7   H5
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 C4   C2   H6
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      O4     1 C4
CONECT      N5     2 C8   N6
CONECT      N6     2 N5   N7
CONECT      N7     3 C9   N6   C1'
CONECT      C1'    4 N7   O4'  C2'  H7
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H8
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      O5'    2 C5'  H11
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C1'  C3'  O2'  H14
CONECT      O2'    2 C2'  H15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 N3
CONECT      H7     1 C1'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 O5'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
END   
HET    0EY             38
HETNAM     0EY 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 0EY methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
FORMUL      0EY    C12 H15 N5 O6

RESIDUE   0EZ     91
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OXT  CM   HC
CONECT      OXT    2 C4   HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM2  HM3
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  OH
CONECT      OH     2 CZ1  C8
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2 CG11  CG2  HB
CONECT     CG11    4 CB2 CD12 HG12 HG13
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT     CD12    4CG11 HD12 HD13 HD14
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7  HA21  HA3
CONECT      C7     4 CA3  C8   H89  H99
CONECT      C8     4 OH   C7   H14  H24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD12    1CD12
CONECT     HD13    1CD12
CONECT     HD14    1CD12
CONECT      H3     1 N3
CONECT     HA21    1 CA3
CONECT      HA3    1 CA3
CONECT      H14    1 C8
CONECT      H24    1 C8
CONECT      H89    1 C7
CONECT      H99    1 C7
END   
HET    0EZ             91
HETNAM     0EZ tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[
HETNAM   2 0EZ (1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[
HETNAM   3 0EZ 11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]c
HETNAM   4 0EZ arbamate
FORMUL      0EZ    C33 H48 N4 O6

RESIDUE   0F0     66
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  C09
CONECT      N08    2 C07  C12
CONECT      C09    3 C07  C10  H5
CONECT      C10    3 C09  N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  N13
CONECT      N13    3 C12  C14  H7
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C19  H9
CONECT      C17    3 C14  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21  H12
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  N29
CONECT      C28    3 C23  C27  H16
CONECT      N29    3 C27  C30  H17
CONECT      C30    3 N29  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  C33  H18  H19
CONECT      C33    4 C32  C34  H20  H30
CONECT      C34    4 C33  N35  H21  H22
CONECT      N35    3 C34  C36  C37
CONECT      C36    4 N35  H24  H25  H26
CONECT      C37    4 N35  H27  H28  H29
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 N20
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 N29
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C33
END   
HET    0F0             66
HETNAM     0F0 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-
HETNAM   2 0F0 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
FORMUL      0F0    C28 H29 N7 O2

RESIDUE   0F1     18
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C6   C4   C8
CONECT      C8     3 C5   CL2  C7
CONECT      CL2    1 C8
CONECT      S      2 C4   C7
CONECT      C7     3 C8   S    C9
CONECT      C9     3 C7   O1   O2
CONECT      O1     2 C9   H4
CONECT      O2     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 O1
END   
HET    0F1             18
HETNAM     0F1 3,6-dichloro-1-benzothiophene-2-carboxylic acid
FORMUL      0F1    C9 H4 Cl2 O2 S1

RESIDUE   0F2     62
CONECT      CAN    4 CAO  NAM  H1   H2
CONECT      CAO    4 CAN  OAP  H3   H4
CONECT      OAP    2 CAO  CAQ
CONECT      CAQ    4 OAP  CAR  H5   H6
CONECT      CAR    4 CAQ  NAM  H7   H8
CONECT      NAM    3 CAN  CAR  CAL
CONECT      CAL    4 NAM  CAK  H10  H11
CONECT      CAK    4 CAL  OAJ  H12  H13
CONECT      OAJ    2 CAK  CAD
CONECT      CAD    3 OAJ  CAA  CAE
CONECT      CAA    3 CAD  CAB  H14
CONECT      CAB    3 CAA  CAS  CAC
CONECT      CAS    4 CAB  CBB  CBC  OBF
CONECT      CBB    4 CAS  CBD  H15  H16
CONECT      CBD    4 CBB  H17  H18  H19
CONECT      CBC    4 CAS  CBE  H20  H21
CONECT      CBE    4 CBC  H22  H23  H24
CONECT      OBF    2 CAS  H25
CONECT      CAC    3 CAB  CAF  H26
CONECT      CAF    3 CAC  NAG  CAE
CONECT      NAG    3 CAF  CAH  H27
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAI    3 CAE  CAH  H28
CONECT      CAH    3 NAG  CAI  CAT
CONECT      CAT    3 CAH  CAW  NAU
CONECT      CAW    3 CAT  S1   CAX
CONECT      S1     2 CAW  CAZ
CONECT      CAZ    3 S1   CAY  H29
CONECT      CAY    3 CAZ  CAX  H30
CONECT      CAX    3 CAW  CAY  NAV
CONECT      NAV    3 CAX  NAU  H31
CONECT      NAU    2 CAT  NAV
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAA
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CBE
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 OBF
CONECT      H26    1 CAC
CONECT      H27    1 NAG
CONECT      H28    1 CAI
CONECT      H29    1 CAZ
CONECT      H30    1 CAY
CONECT      H31    1 NAV
END   
HET    0F2             62
HETNAM     0F2 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyr
HETNAM   2 0F2 azol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
FORMUL      0F2    C24 H30 N4 O3 S1

RESIDUE   0F3     24
CONECT      S1     4 O1   O2   N1   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   H1   H2
CONECT      C1     3 C2   C6   H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   S2   H7
CONECT      S2     4 N2   O3   O4   N3
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 S2   H8   H9
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 N2
CONECT      H8     1 N3
CONECT      H9     1 N3
END   
HET    0F3             24
HETNAM     0F3 4-(sulfamoylamino)benzenesulfonamide
FORMUL      0F3    C6 H9 N3 O4 S2

RESIDUE   0F4     57
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C38
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C38
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 N13  C15  C37
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  C37
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  C21  C36
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  C36
CONECT      N25    3 C24  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    3 C23  C26  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  N34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N34  H33
CONECT      N34    3 C30  C33 HN34
CONECT      C36    3 C20  C24  H36
CONECT      C37    3 C14  C18  H37
CONECT      C38    3 C5   C9   H38
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HN34    1 N34
END   
HET    0F4             57
HETNAM     0F4 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dih
HETNAM   2 0F4 ydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)
HETNAM   3 0F4 phenyl]urea
FORMUL      0F4    C27 H20 F3 N5 O2

RESIDUE   0F5     49
CONECT      C10    3 C12  C08  H1
CONECT      C13    3 C14  C12  H2
CONECT      C15    3 O19  N16  C14
CONECT      C17    3 N16  O20  S18
CONECT      C21    4 C22  C26  N28  H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C24    4 C23  N27  C25  H7
CONECT      C26    4 C21  C25  H8   H9
CONECT      O19    1 C15
CONECT      N16    3 C15  C17  H10
CONECT      O20    1 C17
CONECT      S18    2 C17  C14
CONECT      C14    3 C13  C15  S18
CONECT      C12    3 C10  C13  C11
CONECT      C11    3 C12  C07  H11
CONECT      C08    3 C10  C09  H12
CONECT      C09    3 C08  C07  H13
CONECT      C07    3 C11  C09  C03
CONECT      C03    3 C07  N02  C01
CONECT      N02    2 C03  C04
CONECT      C01    3 C03  N05  H14
CONECT      N05    2 C01  C06
CONECT      C06    3 N05  C04  H15
CONECT      C04    3 N02  C06  N28
CONECT      N28    3 C21  C04  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      N27    3 C24  H19  H20
CONECT      C25    4 C24  C26  H22  H23
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 N16
CONECT      H11    1 C11
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C01
CONECT      H15    1 C06
CONECT      H16    1 N28
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N27
CONECT      H20    1 N27
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    0F5             49
HETNAM     0F5 (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-y
HETNAM   2 0F5 l]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
FORMUL      0F5    C20 H21 N5 O2 S1

RESIDUE   0F7     72
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 CA1  O3   N2
CONECT      O3     1 C9
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1 CD11  CD2  HG
CONECT     CD11    4 CG  HD14 HD15 HD16
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C9   CA2  H11
CONECT      CA2    4 N2   CC   CB2  HA2
CONECT      CC     3 CA2  O4   CD
CONECT      O4     1 CC
CONECT      CB2    4 CA2  CG3 HB21  HB1
CONECT      CG3    4 CB2  F1   F2   HG1
CONECT      F1     1 CG3
CONECT      F2     1 CG3
CONECT      CD     3 CC   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG     1 CG
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H11    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT      HB1    1 CB2
CONECT      HG1    1 CG3
CONECT      HE1    1 OE1
END   
HET    0F7             72
HETNAM     0F7 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxyc
HETNAM   2 0F7 arbonyl)-3,3-difluoropropyl]-L-leucinamide
FORMUL      0F7    C25 H35 F2 N3 O7

RESIDUE   0F9     20
CONECT      CAC    3 CAD  CAB  H1
CONECT      CAD    3 CAC  NAE  H2
CONECT      NAE    3 CAD  NAF  H3
CONECT      NAF    2 NAE  CAB
CONECT      CAB    3 CAC  NAF  CAA
CONECT      CAA    3 CAB  CAK  CAG
CONECT      CAK    3 CAA  CAJ  H4
CONECT      CAJ    3 CAK  CL1  CAI
CONECT      CL1    1 CAJ
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAH    3 CAI  CAG  H6
CONECT      CAG    3 CAA  CAH  OAM
CONECT      OAM    2 CAG  H7
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 NAE
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAH
CONECT      H7     1 OAM
END   
HET    0F9             20
HETNAM     0F9 4-chloro-2-(1H-pyrazol-3-yl)phenol
FORMUL      0F9    C9 H7 Cl1 N2 O1

RESIDUE   0FA     28
CONECT      C      3 O    N1   CA
CONECT      N      3 P    CA   HN
CONECT      O      1 C
CONECT      P      4 N    O1   O2   O3
CONECT      N1     3 C    HN1 HN1A
CONECT      O1     2 P    HO1
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    0FA             28
HETNAM     0FA N~2~-phosphono-L-leucinamide
FORMUL      0FA    C6 H15 N2 O4 P1

RESIDUE   0FG     56
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  CE1  HD1
CONECT     CD21    3 CG1  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C11    3 C2   C6   C7
CONECT      C2     3 C11  C3   H21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C11  N2   H11  H2A
CONECT      N2     3 C1   C7   HN2
CONECT      F      1 C4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C7
CONECT      H2A    1 C7
CONECT      HN2    1 N2
END   
HET    0FG             56
HETNAM     0FG D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
FORMUL      0FG    C22 H28 F1 N3 O2

RESIDUE   0FI     16
CONECT      N2     3 C4   C5   H8
CONECT      S2     1 C4
CONECT      C4     3 N2   S2   H2
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 N2
END   
HET    0FI             16
HETSYN     0FI PHENYL ISOTHIOCYANATE, bound form
HETNAM     0FI N-phenylthioformamide
FORMUL      0FI    C7 H7 N1 S1

RESIDUE   0FK     22
CONECT      CAG    3 CAI  CAC  H1
CONECT      CAI    3 CAG  CAH  H2
CONECT      CAH    3 CAI  CAN  CAB
CONECT      CAN    3 CAH  CAL  H3
CONECT      CAL    3 CAN  CAM  H4
CONECT      CAM    3 CAL  CAE  H5
CONECT      CAE    3 CAM  OAK  CAB
CONECT      OAK    2 CAE  H6
CONECT      CAB    3 CAH  CAE  NAA
CONECT      NAA    2 CAB  CAC
CONECT      CAC    3 CAG  NAA  CAD
CONECT      CAD    3 CAC  OAF  NAJ
CONECT      OAF    1 CAD
CONECT      NAJ    3 CAD  H7   H8
CONECT      H1     1 CAG
CONECT      H2     1 CAI
CONECT      H3     1 CAN
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 OAK
CONECT      H7     1 NAJ
CONECT      H8     1 NAJ
END   
HET    0FK             22
HETNAM     0FK 8-hydroxyquinoline-2-carboxamide
FORMUL      0FK    C10 H8 N2 O2

RESIDUE   0FL     17
CONECT      C1     3 O1   N    H1
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   N2   HB1  HB2
CONECT      OXT    2 C    HXT
CONECT      N2     3 CB   HA1  HB3
CONECT      H1     1 C1
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 N2
CONECT      HXT    1 OXT
CONECT      HB3    1 N2
END   
HET    0FL             17
HETNAM     0FL 3-amino-N-formyl-L-alanine
FORMUL      0FL    C4 H8 N2 O3

RESIDUE   0FN     18
CONECT      OAH    1 CAC
CONECT      CAC    3 OAH  CAD  CAA
CONECT      CAD    3 CAC  CAK  CAE
CONECT      CAK    3 CAD  CAL  H1
CONECT      CAL    3 CAK  CAM  H2
CONECT      CAM    3 CAL  CAJ  H3
CONECT      CAJ    3 CAM  CAE  H4
CONECT      CAE    3 CAD  CAJ  CAB
CONECT      CAB    3 CAE  OAI  CAA
CONECT      OAI    1 CAB
CONECT      CAA    4 CAC  CAB  CAF  H5
CONECT      CAF    2 CAA  NAG
CONECT      NAG    1 CAF
CONECT      H1     1 CAK
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAJ
CONECT      H5     1 CAA
END   
HET    0FN             18
HETNAM     0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
FORMUL      0FN    C10 H5 N1 O2

RESIDUE   0FO     18
CONECT      CAD    3 CAE  CAC  H1
CONECT      CAE    3 CAD  OAG  OAF
CONECT      OAG    1 CAE
CONECT      OAF    2 CAE  CAA
CONECT      CAA    3 OAF  CAL  CAB
CONECT      CAL    3 CAA  CAK  H2
CONECT      CAK    3 CAL  CAJ  H3
CONECT      CAJ    3 CAK  BR1  CAI
CONECT      BR1    1 CAJ
CONECT      CAI    3 CAJ  CAB  H4
CONECT      CAB    3 CAA  CAI  CAC
CONECT      CAC    3 CAD  CAB  OAH
CONECT      OAH    2 CAC  H5
CONECT      H1     1 CAD
CONECT      H2     1 CAL
CONECT      H3     1 CAK
CONECT      H4     1 CAI
CONECT      H5     1 OAH
END   
HET    0FO             18
HETNAM     0FO 6-bromo-4-hydroxy-2H-chromen-2-one
FORMUL      0FO    C9 H5 Br1 O3

RESIDUE   0FP    114
CONECT      CA     4 C    CB   HA2  HA
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  CG2  CG3
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      CG3    4 CB1 HG31 HG32 HG33
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB2  C2   HA3
CONECT      CB2    4 CA2 CG11 CG21 CG31
CONECT     CG11    4 CB2 HG14 HG15 HG16
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT     CG31    4 CB2 HG34 HG35 HG36
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  H2
CONECT      CA3    4 N2   CB3  C3  HA11
CONECT      CB3    4 CA3  CG4 HB21  HB3
CONECT      CG4    3 CB3  OD1  ND2
CONECT      OD1    1 CG4
CONECT      ND2    3 CG4  CE1  CE2
CONECT      CE1    4 ND2 HE11 HE12 HE13
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      C3     3 CA3  O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   CA4  H3
CONECT      CA4    4 N3   C4   CB4  HA4
CONECT      C4     4 CA4  O4   C11  H62
CONECT      O4     2 C4   H63
CONECT      CB4    4 CA4 HB11 HB22 HB31
CONECT      C11    3 C4   O11  N21
CONECT      O11    1 C11
CONECT      N21    3 C11  C31  HN2
CONECT      C31    4 N21 C311  C41  HC3
CONECT     C311    4 C31  C32 H311 H312
CONECT      C32    4C311 H321 H322 H323
CONECT      C41    3 C31  C5   C9
CONECT      C5     3 C41  C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C41  C8   HC9
CONECT      HA2    1 CA
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HG34    1CG31
CONECT     HG35    1CG31
CONECT     HG36    1CG31
CONECT      H2     1 N2
CONECT     HA11    1 CA3
CONECT     HB21    1 CB3
CONECT      HB3    1 CB3
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      H3     1 N3
CONECT      HA4    1 CA4
CONECT     HB11    1 CB4
CONECT     HB22    1 CB4
CONECT     HB31    1 CB4
CONECT      HN2    1 N21
CONECT      HC3    1 C31
CONECT     H311    1C311
CONECT     H312    1C311
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H62    1 C4
CONECT      H63    1 O4
END   
HET    0FP            114
HETSYN     0FP BILC 408
HETNAM     0FP N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N
HETNAM   2 0FP ~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]am
HETNAM   3 0FP ino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide
FORMUL      0FP    C37 H63 N7 O7

RESIDUE   0FQ     99
CONECT      CB     4 C1B  S1P  HB   HBA
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5D
CONECT      C1B    3 CB   O1B  C2B
CONECT      O1B    1 C1B
CONECT      C1D    4 C2D  O4D  N9A  H1D
CONECT      S1P    2 CB   C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    2 P2A HO5A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P1A  C5D
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3D
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3D HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1D  C4A  C8A
CONECT      O9A    2 P3D HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3D    1 C3D
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HN4P    1 N4P
xxCONECT     HO5A    1 O5A
CONECT      H5B    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6B    1 C6B
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7B    1 C7B
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    0FQ             99
HETNAM     0FQ phenacyl coenzyme A
FORMUL      0FQ    C29 H42 N7 O17 P3 S1

RESIDUE   0FR     25
CONECT      CAI    3 CAH  CAD  H1
CONECT      CAH    3 CAI  CAG  H2
CONECT      CAG    3 CAH  CAF  H3
CONECT      CAF    3 CAG  CAE  H4
CONECT      CAE    3 CAF  CAD  CAA
CONECT      CAD    3 CAI  CAE  NAC
CONECT      NAC    3 CAD  CAB  H5
CONECT      CAB    3 NAC  CAA  H6
CONECT      CAA    3 CAE  CAB  CAJ
CONECT      CAJ    3 CAA  OAP  CAK
CONECT      OAP    1 CAJ
CONECT      CAK    3 CAJ  OAL  CAO
CONECT      OAL    2 CAK  CAM
CONECT      CAM    3 OAL  CAN  H7
CONECT      CAN    3 CAM  CAO  H8
CONECT      CAO    3 CAK  CAN  H9
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAF
CONECT      H5     1 NAC
CONECT      H6     1 CAB
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAO
END   
HET    0FR             25
HETNAM     0FR furan-2-yl(1H-indol-3-yl)methanone
FORMUL      0FR    C13 H9 N1 O2

RESIDUE   0FS     24
CONECT      C01    3 C03  C05  H1
CONECT      C02    3 C03  C04  H2
CONECT      C03    3 C01  C02  H3
CONECT      C04    3 C02  C06  C12
CONECT      C05    3 C01  C06  C13
CONECT      C06    3 C04  C05  H4
CONECT      C07    3 N08  C11  O14
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 N08  S10  O15
CONECT      S10    2 C09  C11
CONECT      C11    3 C07  S10  C13
CONECT      C12    4 C04  F16  F17  F18
CONECT      C13    3 C05  C11  H6
CONECT      O14    1 C07
CONECT      O15    1 C09
CONECT      F16    1 C12
CONECT      F17    1 C12
CONECT      F18    1 C12
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C13
END   
HET    0FS             24
HETNAM     0FS (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin
HETNAM   2 0FS e-2,4-dione
FORMUL      0FS    C11 H6 F3 N1 O2 S1

RESIDUE   0FT     41
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H1
CONECT      C7     4 C8   N1   H2   H3
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   N7   H4
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 C4   C2   H5
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      O4     1 C4
CONECT      C5A    4 C5   H6   H7   H8
CONECT      N5     2 C8   N6
CONECT      N6     2 N5   N7
CONECT      N7     3 C9   N6   C1'
CONECT      C1'    4 N7   O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  H13
CONECT      C3'    4 C4'  O3'  C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      C2'    4 C1'  C3'  O2'  H16
CONECT      O2'    2 C2'  H17
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 N3
CONECT      H6     1 C5A
CONECT      H7     1 C5A
CONECT      H8     1 C5A
CONECT      H9     1 C1'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 O5'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
END   
HET    0FT             41
HETNAM     0FT 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 0FT methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
FORMUL      0FT    C13 H17 N5 O6

RESIDUE   0FU     17
CONECT      C4     3 N3   C5   O4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAA  N1
CONECT      NAA    3 C2   H1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAB  C5
CONECT      NAB    3 C6   H3   H4
CONECT      C5     3 C4   C6   NAC
CONECT      NAC    3 C5   H7   H8
CONECT      O4     2 C4   H71
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H3     1 NAB
CONECT      H4     1 NAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H71    1 O4
END   
HET    0FU             17
HETSYN     0FU 4-hydroxy-2,5,6-triaminopyrimidine
HETNAM     0FU 2,5,6-triaminopyrimidin-4-ol
FORMUL      0FU    C4 H7 N5 O1

RESIDUE   0FV     39
CONECT      C1     4 O1   C2   H1   H2
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H3   H4   H5
CONECT      C5     4 C3   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H11  H12  H13
CONECT      C10    4 C8   H14  H15  H16
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H17
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H18
CONECT      O2B    2 PB   H19
CONECT      O3B    1 PB
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
xxCONECT      H17    1 O2A
xxCONECT      H18    1 O1B
xxCONECT      H19    1 O2B
END   
HET    0FV             39
HETSYN     0FV 2-fluorogeranyl diphosphate
HETNAM     0FV (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge
HETNAM   2 0FV n diphosphate
FORMUL      0FV    C10 H19 F1 O7 P2

RESIDUE   0FW     53
CONECT      OAA    1 CAX
CONECT      OAB    2 CAY HOAB
CONECT      OAC    1 CAZ
CONECT      OAD    2 CAX HOAD
CONECT      OAE    1 CAY
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAF  CAM  HAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CBA  HAJ
CONECT      CAK    3 CAI  CBB  HAK
CONECT      CAL    3 CAG  CBE  HAL
CONECT      CAM    3 CAH  CBE  HAM
CONECT      CAN    3 CAS  CBC  HAN
CONECT      CAO    3 CAQ  CBD  HAO
CONECT      CAP    3 CAR  CBD  HAP
CONECT      CAQ    3 CAO  CBF  HAQ
CONECT      CAR    3 CAP  CBF  HAR
CONECT      CAS    3 CAN  CBG  HAS
CONECT      CAT    3 CBA  CBB  HAT
CONECT      CAU    3 CBC  CBH  HAU
CONECT      NAV    3 CAZ  CBA HNAV
CONECT      OAW    2 CBB  CBC
CONECT      CAX    3 OAA  OAD  CBG
CONECT      CAY    3 OAB  OAE  CBH
CONECT      CAZ    3 OAC  NAV  CBD
CONECT      CBA    3 CAJ  CAT  NAV
CONECT      CBB    3 CAK  CAT  OAW
CONECT      CBC    3 CAN  CAU  OAW
CONECT      CBD    3 CAO  CAP  CAZ
CONECT      CBE    3 CAL  CAM  CBF
CONECT      CBF    3 CAQ  CAR  CBE
CONECT      CBG    3 CAS  CAX  CBH
CONECT      CBH    3 CAU  CAY  CBG
CONECT     HOAB    1 OAB
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HNAV    1 NAV
END   
HET    0FW             53
HETNAM     0FW 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-
HETNAM   2 0FW dicarboxylic acid
FORMUL      0FW    C27 H19 N1 O6

RESIDUE   0FX     62
CONECT      O4P    2 P2   H1
CONECT      P2     4 O4P  O3P  O1G  OPP
CONECT      O3P    1 P2
CONECT      O1G    2 P2   C1G
CONECT      C1G    4 O1G  C2G  O5G  H2
CONECT      C2G    4 C1G  O2G  C3G  H3
CONECT      O2G    2 C2G  H4
CONECT      C3G    4 C2G  O3G  C4G  H5
CONECT      O3G    2 C3G  H6
CONECT      C4G    4 C3G  N4A  C5G  H7
CONECT      N4A    3 C4G  H8   H9
CONECT      C5G    4 C4G  C6G  O5G  H11
CONECT      C6G    4 C5G  H12  H13  H14
CONECT      O5G    2 C1G  C5G
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5
CONECT      O1P    2 P    H15
CONECT      O2P    1 P
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H16  H17
CONECT      C4     4 C5   O4   C3   H18
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H19
CONECT      O3     2 C3   H20
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 O4   C2   N11  H23
CONECT      N11    3 C1   C61  C21
CONECT      C61    3 N11  C51  H24
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51  H25  H26  H27
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H28
CONECT      C41    3 C51  N31  O41
CONECT      O41    1 C41
xxCONECT      H1     1 O4P
CONECT      H2     1 C1G
CONECT      H3     1 C2G
CONECT      H4     1 O2G
CONECT      H5     1 C3G
CONECT      H6     1 O3G
CONECT      H7     1 C4G
CONECT      H8     1 N4A
CONECT      H9     1 N4A
CONECT      H11    1 C5G
CONECT      H12    1 C6G
CONECT      H13    1 C6G
CONECT      H14    1 C6G
xxCONECT      H15    1 O1P
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C1
CONECT      H24    1 C61
CONECT      H25    1 C5A
CONECT      H26    1 C5A
CONECT      H27    1 C5A
CONECT      H28    1 N31
END   
HET    0FX             62
HETNAM     0FX dTDP-4-amino-4,6-dideoxyglucose
FORMUL      0FX    C16 H27 N3 O14 P2

RESIDUE   0FY     72
CONECT      C34    3 C35  C33  H34
CONECT      C14    3 C15  C13  H14
CONECT      C28    3 C10  N27  H28
CONECT      C25    3 C10  N26  H25
CONECT      C35    3 C34  N36  H35
CONECT      C37    3 C38  N36  H37
CONECT      C8     3 C9   N7   H8
CONECT      C10    3 C28  C25  C9
CONECT      C33    3 C34  C38  N32
CONECT      C38    3 C37  C33  F39
CONECT      C9     3 C8   C10  N5
CONECT      C15    3 C14  C18  N16
CONECT      C13    3 C14  N12  S17
CONECT      C4     3 C3   N5   N7
CONECT      C6     3 C1   N5   H6
CONECT      C3     3 C4   N2   N12
CONECT      C1     3 C6   C11  N2
CONECT      C30    3 C29  N32  O31
CONECT      C21    4 C22  C20 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C20    4 C21  N19 H201 H202
CONECT      C24    4 C23  N19 H242 H241
CONECT      C23    4 C22  C24  C40  H23
CONECT      C11    4 C1  H111 H113 H112
CONECT      C40    4 C23 H402 H403 H401
CONECT      C18    4 C15  N19 H181 H182
CONECT      C29    4 C30  N26 H292 H291
CONECT      N27    2 C28  N26
CONECT      N16    2 C15  S17
CONECT      N2     2 C3   C1
CONECT      N26    3 C25  C29  N27
CONECT      N5     3 C9   C4   C6
CONECT      N36    3 C35  C37  H36
CONECT      N7     3 C8   C4   H7
CONECT      N32    3 C33  C30  H32
CONECT      N12    3 C13  C3   H12
CONECT      N19    4 C20  C24  C18  H19
CONECT      O31    1 C30
CONECT      F39    1 C38
CONECT      S17    2 C13  N16
CONECT      H34    1 C34
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT      H23    1 C23
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H401    1 C40
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H32    1 N32
CONECT      H12    1 N12
CONECT      H36    1 N36
CONECT      H7     1 N7
CONECT      H19    1 N19
END   
HET    0FY             72
HETNAM     0FY 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H
HETNAM   2 0FY -pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperid
HETNAM   3 0FY inium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a
HETNAM   4 0FY ]pyrazin-1-ium
FORMUL      0FY    C27 H32 F1 N10 O1 S1 3+

RESIDUE   0FZ     38
CONECT      CAB    4 OAR  H1   H2   H3
CONECT      OAR    2 CAB  CAX
CONECT      CAX    3 OAR  CAM  CAW
CONECT      CAM    3 CAX  CAT  H4
CONECT      CAW    3 CAX  CAL  H5
CONECT      CAL    3 CAW  CAG  H6
CONECT      CAG    3 CAL  CAT  CAS
CONECT      CAT    3 CAM  CAG  CAO
CONECT      CAO    4 CAT  CAN  H7   H8
CONECT      CAN    4 CAO  NAP  H9   H10
CONECT      NAP    2 CAN  CAS
CONECT      CAS    3 CAG  NAP  CAU
CONECT      CAU    3 CAS  CAI  CAH
CONECT      CAI    3 CAU  CAK  H14
CONECT      CAK    3 CAI  CAV  H15
CONECT      CAH    3 CAU  CAJ  H16
CONECT      CAJ    3 CAH  CAV  H17
CONECT      CAV    3 CAK  CAJ  SAY
CONECT      SAY    4 CAV  OAE  OAF  NAC
CONECT      OAE    1 SAY
CONECT      OAF    1 SAY
CONECT      NAC    3 SAY  H18  H19
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAW
CONECT      H6     1 CAL
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 CAH
CONECT      H17    1 CAJ
CONECT      H18    1 NAC
CONECT      H19    1 NAC
END   
HET    0FZ             38
HETNAM     0FZ 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfona
HETNAM   2 0FZ mide
FORMUL      0FZ    C16 H16 N2 O3 S1

RESIDUE    0G     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    0G              38
HETNAM     0G  L-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      0G     C10 H14 N5 O8 P1

RESIDUE   0G0     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   F5A
CONECT      C6     3 C5   N1   H1
CONECT      C7     4 C8   N1   H2   H3
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   N7   H4
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 C4   C2   H5
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      O4     1 C4
CONECT      F5A    1 C5
CONECT      N5     2 C8   N6
CONECT      N6     2 N5   N7
CONECT      N7     3 C9   N6   C1'
CONECT      C1'    4 N7   O4'  C2'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      C3'    4 C4'  O3'  C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      C2'    4 C1'  C3'  O2'  H13
CONECT      O2'    2 C2'  H14
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C2'
CONECT      H14    1 O2'
END   
HET    0G0             38
HETNAM     0G0 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 0G0 methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
FORMUL      0G0    C12 H14 F1 N5 O6

RESIDUE   0G1     56
CONECT      CBE    4 OBD  H1   H2   H3
CONECT      OBD    2 CBE  CBA
CONECT      CBA    3 OBD  CBB  CAZ
CONECT      CBB    3 CBA  CBC  H4
CONECT      CBC    3 CBB  CAX  H5
CONECT      CAZ    3 CBA  CAY  H6
CONECT      CAY    3 CAZ  CAX  H7
CONECT      CAX    3 CBC  CAY  CAG
CONECT      CAG    3 CAX  CAH  CAF
CONECT      CAH    3 CAG  CAA  CAI
CONECT      CAA    3 CAH  CAB  H8
CONECT      CAB    3 CAA  CAC  H9
CONECT      CAC    3 CAB  CAJ  CAD
CONECT      CAJ    4 CAC  CAK  CAM  OAL
CONECT      CAK    4 CAJ  CAO  H10  H11
CONECT      CAO    4 CAK  H12  H13  H14
CONECT      CAM    4 CAJ  CAN  H15  H16
CONECT      CAN    4 CAM  H17  H18  H19
CONECT      OAL    2 CAJ  H20
CONECT      CAD    3 CAC  CAI  H21
CONECT      CAI    3 CAH  CAD  NAE
CONECT      NAE    3 CAI  CAF  H22
CONECT      CAF    3 CAG  NAE  CAP
CONECT      CAP    3 CAF  CAT  NAQ
CONECT      CAT    3 CAP  SAS  CAU
CONECT      SAS    2 CAT  CAW
CONECT      CAW    3 SAS  CAV  H23
CONECT      CAV    3 CAW  CAU  H24
CONECT      CAU    3 CAT  CAV  NAR
CONECT      NAR    3 CAU  NAQ  H25
CONECT      NAQ    2 CAP  NAR
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBB
CONECT      H5     1 CBC
CONECT      H6     1 CAZ
CONECT      H7     1 CAY
CONECT      H8     1 CAA
CONECT      H9     1 CAB
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 OAL
CONECT      H21    1 CAD
CONECT      H22    1 NAE
CONECT      H23    1 CAW
CONECT      H24    1 CAV
CONECT      H25    1 NAR
END   
HET    0G1             56
HETNAM     0G1 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)
HETNAM   2 0G1 -1H-indol-6-yl]pentan-3-ol
FORMUL      0G1    C25 H25 N3 O2 S1

RESIDUE   0G2     52
CONECT      CBB    4 CAY  H1   H2   H3
CONECT      CAY    4 CBB  CAS  H4   H5
CONECT      CAS    4 CAY  CAZ  OBA  CAH
CONECT      CAZ    4 CAS  CBC  H6   H7
CONECT      CBC    4 CAZ  H8   H9   H10
CONECT      OBA    2 CAS  H11
CONECT      CAH    3 CAS  CAI  CAG
CONECT      CAI    3 CAH  CAD  H12
CONECT      CAG    3 CAH  CAF  H13
CONECT      CAF    3 CAG  CAE  H14
CONECT      CAE    3 CAF  CAB  CAD
CONECT      CAB    3 CAE  CAA  H15
CONECT      CAD    3 CAI  CAE  NAC
CONECT      NAC    3 CAD  CAA  H16
CONECT      CAA    3 CAB  NAC  CAJ
CONECT      CAJ    3 CAA  NAK  CAM
CONECT      NAK    3 CAJ  NAL  H17
CONECT      NAL    2 NAK  CAN
CONECT      CAN    3 NAL  CAO  CAM
CONECT      CAO    3 CAN  CAP  H18
CONECT      CAM    3 CAJ  CAN  SAQ
CONECT      SAQ    2 CAM  CAP
CONECT      CAP    3 CAO  SAQ  CAR
CONECT      CAR    3 CAP  CAT  CAX
CONECT      CAT    3 CAR  CAU  H19
CONECT      CAU    3 CAT  CAV  H20
CONECT      CAV    3 CAU  CAW  H21
CONECT      CAW    3 CAV  CAX  H22
CONECT      CAX    3 CAR  CAW  H23
CONECT      H1     1 CBB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CBC
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 OBA
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 CAF
CONECT      H15    1 CAB
CONECT      H16    1 NAC
CONECT      H17    1 NAK
CONECT      H18    1 CAO
CONECT      H19    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAV
CONECT      H22    1 CAW
CONECT      H23    1 CAX
END   
HET    0G2             52
HETNAM     0G2 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6
HETNAM   2 0G2 -yl]pentan-3-ol
FORMUL      0G2    C24 H23 N3 O1 S1

RESIDUE   0G3     71
CONECT      C      3 C1   C31  F
CONECT      O      1 C20
CONECT      O1     1 C14
CONECT      C14    3 O1   C15  N2
CONECT      C15    3 C14  C23  C16
CONECT      C23    3 C15  C19  H1
CONECT      C19    3 C23  N3   C18
CONECT      N3     3 C19  C20  H2
CONECT      C20    3 O    N3   C21
CONECT      C21    4 C20  C22  H3   H4
CONECT      C22    4 C21  H5   H6   H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      N2     3 C14  C13  H11
CONECT      C13    3 N2   C12  C24
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C24    3 C13  C25  H14
CONECT      C25    3 C24  C10  H15
CONECT      C10    3 C11  C25  N1
CONECT      N1     3 C10  C9   H16
CONECT      C9     3 N1   N    C26
CONECT      N      2 C9   C8
CONECT      C8     3 N    C7   H17
CONECT      C7     3 C8   C6   H18
CONECT      C26    3 C9   C6   H19
CONECT      C6     3 C7   C26  C5
CONECT      C5     3 C6   N4   C4
CONECT      N4     3 C5   C27  C28
CONECT      C27    4 N4   H20  H21  H22
CONECT      C28    3 N4   S    N5
CONECT      S      2 C28  C29
CONECT      C29    4 S    H23  H24  H25
CONECT      N5     2 C28  C4
CONECT      C4     3 C5   N5   C3
CONECT      C3     3 C4   C2   C30
CONECT      C2     3 C3   C1   H26
CONECT      C1     3 C    C2   H27
CONECT      C30    3 C3   C31  H28
CONECT      C31    3 C    C30  H29
CONECT      F      1 C
CONECT      H1     1 C23
CONECT      H2     1 N3
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 N1
CONECT      H17    1 C8
CONECT      H18    1 C7
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C2
CONECT      H27    1 C1
CONECT      H28    1 C30
CONECT      H29    1 C31
END   
HET    0G3             71
HETNAM     0G3 N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-
HETNAM   2 0G3 imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylam
HETNAM   3 0G3 ino)benzamide
FORMUL      0G3    C32 H29 F1 N6 O2 S1

RESIDUE   0G4     42
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H1   H2
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  S3'  H5   H6
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 O4'  S3'  C5'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H10
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  N3B
CONECT      O2B    2 PB   H11
CONECT      O1B    1 PB
CONECT      N3B    3 PB   PG   H12
CONECT      PG     4 N3B  O3G  O1G  O2C
CONECT      O3G    2 PG   H13
CONECT      O1G    1 PG
CONECT      O2C    2 PG   H14
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
xxCONECT      H10    1 O2A
xxCONECT      H11    1 O2B
CONECT      H12    1 N3B
xxCONECT      H13    1 O3G
xxCONECT      H14    1 O2C
END   
HET    0G4             42
HETSYN     0G4 dCTP analog
HETNAM     0G4 [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyr
HETNAM   2 0G4 imidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosp
HETNAM   3 0G4 horyl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid
FORMUL      0G4    C8 H14 F1 N4 O11 P3 S1

RESIDUE   0G5     33
CONECT      N2     3 C11  H2   H1
CONECT      N4     3 C15  C16  H5
CONECT      C11    4 N2   C12  C13  H13
CONECT      C12    3 C11  O5   OXT
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      C16    3 N4   C17  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H23
CONECT      O5     1 C12
CONECT      O6     1 C16
CONECT      I      1 C21
CONECT      H2     1 N2
CONECT      H5     1 N4
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N2
END   
HET    0G5             33
HETNAM     0G5 N~5~-(3-iodobenzoyl)-L-ornithine
FORMUL      0G5    C12 H15 I1 N2 O3

RESIDUE   0G6     65
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG1 HD21  HD3
CONECT      N2     3 C1   CA2  H1
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     4 CA2  O2   C3   H33
CONECT      O2     2 C2   H34
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD3 HG21 HG31
CONECT      CD3    4 CG2  NE  HD22 HD31
CONECT      NE     3 CD3  CZ1  HE
CONECT      CZ1    3 NE   NH1  NH2
CONECT      NH1    3 CZ1 HH11 HH12
CONECT      NH2    3 CZ1 HH21 HH22
CONECT      C3     4 C2   CL   H11  H21
CONECT      CL     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT     HD21    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT     HG21    1 CG2
CONECT     HG31    1 CG2
CONECT     HD22    1 CD3
CONECT     HD31    1 CD3
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C3
CONECT      H21    1 C3
CONECT      H33    1 C2
CONECT      H34    1 O2
END   
HET    0G6             65
HETSYN     0G6 PPACK
HETNAM     0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino
HETNAM   2 0G6 }-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
FORMUL      0G6    C21 H34 Cl1 N6 O3 1+

RESIDUE   0G7     62
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 CB1  CD   HG1  H31
CONECT      CD     4 N1   CG1  HD   H29
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   C3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    4 CB2  CD3  HG2 HG2A
CONECT      CD3    4 CG2  NE   HD3 HD3A
CONECT      NE     3 CD3  CZ1  HNE
CONECT      CZ1    3 NE   NH1  NH2
CONECT      NH1    3 CZ1 HNH1 HNHA
CONECT      NH2    2 CZ1 HNH2
CONECT      C3     4 C2   CL1  H3   H3A
CONECT      CL1    1 C3
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT      H31    1 CG1
CONECT      HD     1 CD
CONECT      H29    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    0G7             62
HETSYN     0G7 d-Phe-Pro-Arg chloromethylketone (PPACK)
HETNAM     0G7 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo
HETNAM   2 0G7 hexan-3-yl]-L-prolinamide
FORMUL      0G7    C21 H31 Cl1 N6 O3

RESIDUE   0G8     36
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  S3'  H6   H7
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 O4'  S3'  C5'  H8
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H11
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O3B  O2B
CONECT      O1B    2 PB   H12
CONECT      O3B    2 PB   H13
CONECT      O2B    1 PB
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
xxCONECT      H11    1 O1A
xxCONECT      H12    1 O1B
xxCONECT      H13    1 O3B
END   
HET    0G8             36
HETNAM     0G8 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathi
HETNAM   2 0G8 olan-2-yl]methyl trihydrogen diphosphate
FORMUL      0G8    C8 H13 N3 O9 P2 S1

RESIDUE   0GA     27
CONECT      OAD    1 CAL
CONECT      CAL    3 OAD  OAB  CAN
CONECT      OAB    2 CAL  H1
CONECT      CAN    3 CAL  CAG  OAK
CONECT      CAG    3 CAN  CAA  H2
CONECT      CAA    4 CAG  H3   H4   H5
CONECT      OAK    2 CAN  CAP
CONECT      CAP    3 OAK  CAI  CAO
CONECT      CAI    3 CAP  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAQ  H8
CONECT      CAO    3 CAP  OAF  CAQ
CONECT      OAF    2 CAO  H9
CONECT      CAQ    3 CAJ  CAO  CAM
CONECT      CAM    3 CAQ  OAC  OAE
CONECT      OAC    2 CAM  H10
CONECT      OAE    1 CAM
CONECT      H1     1 OAB
CONECT      H2     1 CAG
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 OAF
CONECT      H10    1 OAC
END   
HET    0GA             27
HETNAM     0GA 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic 
HETNAM   2 0GA acid
FORMUL      0GA    C11 H10 O6

RESIDUE   0GD     47
CONECT      C08    4 C04 H081 H082 H083
CONECT      C04    3 C08  C05  C03
CONECT      C05    3 C04  C06  H05
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  N07  N01
CONECT      N07    3 C02 H071 H072
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C09
CONECT      C09    3 C06  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C09  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  C15
CONECT      C15    4 C12  N16 H151 H152
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  F25  C22
CONECT      F25    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT      H05    1 C05
CONECT      H03    1 C03
CONECT     H071    1 N07
CONECT     H072    1 N07
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    0GD             47
HETNAM     0GD 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-
HETNAM   2 0GD methylpyridin-2-amine
FORMUL      0GD    C21 H22 F1 N3

RESIDUE   0GE     80
CONECT      C11    3 C21  C8A  S
CONECT      C21    3 C11  C3   H21
CONECT      C3     3 C21  C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C11  C4A  C8
CONECT      N3     3 C5   CM1  CM2
CONECT      CM1    4 N3  HM11 HM12 HM13
CONECT      CM2    4 N3  HM21 HM22 HM23
CONECT      S      4 C11  O1S  O2S  N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   HA2  HA3
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H2
CONECT      CA2    4 N2   C2   CB1  HA1
CONECT      C2     4 CA2  O2   CM   H37
CONECT      O2     2 C2   H38
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE   HD2  HD3
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      CM     4 C2   CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H21    1 C21
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H2     1 N2
CONECT      HA1    1 CA2
CONECT      H37    1 C2
CONECT      H38    1 O2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0GE             80
HETSYN     0GE 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form
HETNAM     0GE N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-
HETNAM   2 0GE glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydrox
HETNAM   3 0GE yhexan-3-yl]glycinamide
FORMUL      0GE    C26 H38 Cl1 N7 O7 S1

RESIDUE   0GF     18
CONECT      C23    3 C24  O7   OXT
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  BR
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C24  C28  H26
CONECT      C30    4 C26  H27  H28  H29
CONECT      O7     1 C23
CONECT      BR     1 C27
CONECT      H24    1 C25
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      OXT    2 C23  HXT
CONECT      HXT    1 OXT
END   
HET    0GF             18
HETNAM     0GF 4-bromo-3-methylbenzoic acid
FORMUL      0GF    C8 H7 Br1 O2

RESIDUE   0GG     35
CONECT      N4     3 C31  H4   H2
CONECT      N6     3 C33  C34  H7
CONECT      C31    4 N4   C32  C33  H32
CONECT      C32    3 C31  O8   OXT
CONECT      C33    4 N6   C31  H33  H34
CONECT      C34    3 N6   C35  O9
CONECT      C35    4 C34  C36  H35  H36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  O10
CONECT      C39    3 C38  C40  O11
CONECT      C40    3 C39  C41  H38
CONECT      C41    3 C36  C40  H39
CONECT      C42    4 O10  H40  H41  H42
CONECT      O8     1 C32
CONECT      O9     1 C34
CONECT      O10    2 C38  C42
CONECT      O11    2 C39  H45
CONECT      H4     1 N4
CONECT      H7     1 N6
CONECT      H32    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C42
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H45    1 O11
CONECT      H2     1 N4
CONECT      OXT    2 C32  HXT
CONECT      HXT    1 OXT
END   
HET    0GG             35
HETNAM     0GG 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
FORMUL      0GG    C12 H16 N2 O5

RESIDUE   0GH     94
CONECT      CBK    4 CBL  H1   H2   H3
CONECT      CBL    4 CBK  CBM  CBN  H4
CONECT      CBM    4 CBL  H5   H6   H7
CONECT      CBN    4 CBL  NBO  H8   H9
CONECT      NBO    3 CBN  CBP  H10
CONECT      CBP    3 NBO  OBV  CBG
CONECT      OBV    1 CBP
CONECT      CBG    4 CBP  CBH  NBF  H11
CONECT      CBH    4 CBG  CBJ  OBI  H12
CONECT      CBJ    4 CBH  H13  H14  H15
CONECT      OBI    2 CBH  H16
CONECT      NBF    3 CBG  CAX  H17
CONECT      CAX    4 NBF  CAW  H19  H20
CONECT      CAW    4 CAX  CAY  NAV  H21
CONECT      CAY    4 CAW  CAZ  H22  H23
CONECT      CAZ    3 CAY  CBA  CBE
CONECT      CBA    3 CAZ  CBB  H24
CONECT      CBB    3 CBA  CBC  H25
CONECT      CBC    3 CBB  CBD  H26
CONECT      CBD    3 CBC  CBE  H27
CONECT      CBE    3 CAZ  CBD  H28
CONECT      NAV    3 CAW  CAT  H29
CONECT      CAT    3 NAV  OAU  CAP
CONECT      OAU    1 CAT
CONECT      CAP    3 CAT  CAQ  CAO
CONECT      CAQ    3 CAP  CAR  H30
CONECT      CAO    3 CAP  CAN  H31
CONECT      CAN    3 CAO  NAE  CAS
CONECT      NAE    3 CAN  CBT  SAB
CONECT      CBT    4 NAE  H32  H33  H34
CONECT      SAB    4 NAE  OAC  OAD  CAA
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      CAA    4 SAB  H35  H36  H37
CONECT      CAS    3 CAN  CAR  H38
CONECT      CAR    3 CAQ  CAS  CAL
CONECT      CAL    3 CAR  OAM  NBQ
CONECT      OAM    1 CAL
CONECT      NBQ    3 CAL  CBR  H39
CONECT      CBR    4 NBQ  CBS  CAI  H40
CONECT      CBS    4 CBR  H41  H42  H43
CONECT      CAI    3 CBR  CAH  CAJ
CONECT      CAH    3 CAI  CAG  H44
CONECT      CAG    3 CAH  CAF  H45
CONECT      CAF    3 CAG  CAK  H46
CONECT      CAK    3 CAF  CAJ  H47
CONECT      CAJ    3 CAI  CAK  H48
CONECT      H1     1 CBK
CONECT      H2     1 CBK
CONECT      H3     1 CBK
CONECT      H4     1 CBL
CONECT      H5     1 CBM
CONECT      H6     1 CBM
CONECT      H7     1 CBM
CONECT      H8     1 CBN
CONECT      H9     1 CBN
CONECT      H10    1 NBO
CONECT      H11    1 CBG
CONECT      H12    1 CBH
CONECT      H13    1 CBJ
CONECT      H14    1 CBJ
CONECT      H15    1 CBJ
CONECT      H16    1 OBI
CONECT      H17    1 NBF
CONECT      H19    1 CAX
CONECT      H20    1 CAX
CONECT      H21    1 CAW
CONECT      H22    1 CAY
CONECT      H23    1 CAY
CONECT      H24    1 CBA
CONECT      H25    1 CBB
CONECT      H26    1 CBC
CONECT      H27    1 CBD
CONECT      H28    1 CBE
CONECT      H29    1 NAV
CONECT      H30    1 CAQ
CONECT      H31    1 CAO
CONECT      H32    1 CBT
CONECT      H33    1 CBT
CONECT      H34    1 CBT
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAS
CONECT      H39    1 NBQ
CONECT      H40    1 CBR
CONECT      H41    1 CBS
CONECT      H42    1 CBS
CONECT      H43    1 CBS
CONECT      H44    1 CAH
CONECT      H45    1 CAG
CONECT      H46    1 CAF
CONECT      H47    1 CAK
CONECT      H48    1 CAJ
END   
HET    0GH             94
HETNAM     0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]
HETNAM   2 0GH -1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(
HETNAM   3 0GH methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,
HETNAM   4 0GH 3-dicarboxamide
FORMUL      0GH    C35 H47 N5 O6 S1

RESIDUE   0GI     42
CONECT      C10    4 C8   C11  H1   H2
CONECT      C13    4 C1   C14  H3   H4
CONECT      C15    4 C14  H5   H6   H7
CONECT      C1     3 C13  C2   C6
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H9
CONECT      C7     3 C8   C9   N1
CONECT      C8     3 C10  C5   C7
CONECT      C9     3 C7   O1   O2
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  O3   O4
CONECT      C14    4 C13  C15  C16  H12
CONECT      C16    4 C14  H13  H14  H15
CONECT      N1     3 C4   C7   H16
CONECT      N2     3 C3   O5   O6
CONECT      O1     1 C9
CONECT      O2     2 C9   H17
CONECT      O3     2 C12  H18
CONECT      O4     1 C12
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C2
CONECT      H9     1 C6
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N1
CONECT      H17    1 O2
CONECT      H18    1 O3
END   
HET    0GI             42
HETNAM     0GI 3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H
HETNAM   2 0GI -indole-2-carboxylic acid
FORMUL      0GI    C16 H18 N2 O6

RESIDUE   0GJ     54
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   HA2  HA3
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   C2   CB1  HA1
CONECT      C2     4 CA2  O2   C3   H27
CONECT      O2     2 C2   H28
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE   HD2  HD3
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C3     4 C2   CL   H11  H21
CONECT      CL     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H3     1 N2
CONECT      HA1    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H27    1 C2
CONECT      H28    1 O2
CONECT      H11    1 C3
CONECT      H21    1 C3
END   
HET    0GJ             54
HETNAM     0GJ L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}
HETNAM   2 0GJ -1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
FORMUL      0GJ    C14 H28 Cl1 N6 O5 1+

RESIDUE   0GM    123
CONECT      C      3 O    CA   N
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A  HB1 HB1A
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B  HB2 HB2A
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      N      3 C    CA1  HN
CONECT      CA1    4 N    C1   CB   HA1
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA1  CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE1  N4
CONECT      OE1    1 CD
CONECT      N1     3 C1   CA2  HN1
CONECT      CA2    4 N1   CB3  CH   HA2
CONECT      CB3    4 CA2  CG1  HB3 HB3A
CONECT      CG1    4 CB3  CD1  CD2  HG1
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      CD2    4 CG1  HD2 HD2A HD2B
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HOH
CONECT      CM     4 CH   C2   HM   HMA
CONECT      C2     3 CM   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  HN2
CONECT      CA3    4 N2   C3   CB4  HA3
CONECT      C3     3 CA3  O3   N3
CONECT      O3     1 C3
CONECT      CB4    4 CA3  CG2  HB4 HB4A
CONECT      CG2    4 CB4  CD3  CD4  H17
CONECT      CD3    4 CG2  HD3 HD3A  H13
CONECT      CD4    4 CG2  HD4 HD4A HD4B
CONECT      N3     3 C3   CA4  HN3
CONECT      CA4    4 N3   CG3  HA4 HA4A
CONECT      CG3    3 CA4  CD5  CD6
CONECT      CD5    3 CG3  CE1  HD5
CONECT      CD6    3 CG3  CE2  HD6
CONECT      CE1    3 CD5  CZ   CB5
CONECT      CE2    3 CD6  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CB5    4 CE1  N4   HB5 HB5A
CONECT      N4     3 CD   CB5  HN4
CONECT      HA     1 CA
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      HN     1 N
CONECT      HA1    1 CA1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HH     1 CH
CONECT      HOH    1 OH
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HN2    1 N2
CONECT      HA3    1 CA3
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT      H17    1 CG2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      H13    1 CD3
CONECT      HD4    1 CD4
CONECT     HD4A    1 CD4
CONECT     HD4B    1 CD4
CONECT      HN3    1 N3
CONECT      HA4    1 CA4
CONECT     HA4A    1 CA4
CONECT      HD5    1 CD5
CONECT      HD6    1 CD6
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HB5    1 CB5
CONECT     HB5A    1 CB5
CONECT      HN4    1 N4
END   
HET    0GM            123
HETSYN     0GM CP-129,541
HETNAM     0GM N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4
HETNAM   2 0GM ,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tric
HETNAM   3 0GM osa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(nap
HETNAM   4 0GM hthalen-1-ylmethyl)propanamide
FORMUL      0GM    C51 H61 N5 O6

RESIDUE   0GO     88
CONECT      N1     3 C2   C5   C15
CONECT      C2     4 N1   C3   C6   C9
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 N1   C4   H6   H7
CONECT      C6     4 C2   C7   H8   H9
CONECT      C7     4 C6   N8   H10  H11
CONECT      N8     3 C7   C9   C11
CONECT      C9     3 C2   N8   O10
CONECT      O10    1 C9
CONECT      C11    4 N8   C12  C18  H12
CONECT      C12    3 C11  N13  O14
CONECT      N13    3 C12  C19  H13
CONECT      O14    1 C12
CONECT      C15    4 N1   C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 C16  H18  H19  H20
CONECT      C18    4 C11  H21  H22  H23
CONECT      C19    4 N13  C20  C24  H24
CONECT      C20    4 C19  C21  O31  H25
CONECT      C21    4 C20  N22  H26  H27
CONECT      N22    3 C21  C23  H28
CONECT      C23    4 N22  C32  H30  H31
CONECT      C24    4 C19  C25  H32  H33
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C28  H35
CONECT      C28    3 C27  C29  H36
CONECT      C29    3 C28  C30  H37
CONECT      C30    3 C25  C29  H38
CONECT      O31    2 C20  H39
CONECT      C32    3 C23  C33  C37
CONECT      C33    3 C32  C34  H40
CONECT      C34    3 C33  C35  H41
CONECT      C35    3 C34  C36  H42
CONECT      C36    3 C35  C37  C38
CONECT      C37    3 C32  C36  H43
CONECT      C38    4 C36  C39  C40  H44
CONECT      C39    4 C38  H45  H46  H47
CONECT      C40    4 C38  H48  H49  H50
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 O31
CONECT      H40    1 C33
CONECT      H41    1 C34
CONECT      H42    1 C35
CONECT      H43    1 C37
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 C39
CONECT      H48    1 C40
CONECT      H49    1 C40
CONECT      H50    1 C40
END   
HET    0GO             88
HETNAM     0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)b
HETNAM   2 0GO enzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diaz
HETNAM   3 0GO aspiro[4.4]non-7-yl]propanamide
FORMUL      0GO    C33 H48 N4 O3

RESIDUE   0GQ    121
CONECT      NB     3 CM1 HNB1 HNB2
CONECT      CM1    4 NB   CM2  CM5  HM1
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM5    4 CM1  CM4 HM51 HM52
CONECT      CM3    4 CM2  NM  HM31 HM32
CONECT      NM     3 CM3  CM4  C
CONECT      CM4    4 CM5  NM  HM41 HM42
CONECT      C      3 NM   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C1   CB1  H1
CONECT      CB1    4 N1   CA1 HB31 HB21
CONECT      CA1    4 CB1  C2   HA1  HA2
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA3
CONECT      CB2    4 CA2  CG1 HB22 HB32
CONECT      CG1    4 CB2 CD11 CD21  HG
CONECT     CD11    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1 CE21 HD23 HD22
CONECT     CE11    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD21  CZ1 HE23 HE22
CONECT      CZ1    4CE11 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   C3  HM11  HM2
CONECT      C3     3 CM   O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   CA3  H3
CONECT      CA3    4 N3   C4   CB3  HA4
CONECT      C4     3 CA3  O4   N4
CONECT      O4     1 C4
CONECT      CB3    4 CA3 CG11  CG2  HB
CONECT     CG11    4 CB3 CD12 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT     CD12    4CG11 HD11 HD14 HD15
CONECT      N4     3 C4   CA4  HN2
CONECT      CA4    4 N4   CP  HCA1 HCA2
CONECT      CP     3 CA4  CQ1  CQ2
CONECT      CQ1    3 CP   NR1  HQ1
CONECT      CQ2    3 CP   NQ2  NR2
CONECT      NR1    2 CQ1  CS
CONECT      NQ2    3 CQ2 HQ21 HQ22
CONECT      NR2    2 CQ2  CS
CONECT      CS     3 NR1  NR2  CS1
CONECT      CS1    4 CS  HS11 HS12 HS13
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT      HM1    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT     HB31    1 CB1
CONECT     HB21    1 CB1
CONECT      HA1    1 CA1
CONECT      HA2    1 CA1
CONECT      H2     1 N2
CONECT      HA3    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG1
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT     HM11    1 CM
CONECT      HM2    1 CM
CONECT      H3     1 N3
CONECT      HA4    1 CA3
CONECT      HB     1 CB3
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1CD12
CONECT     HD14    1CD12
CONECT     HD15    1CD12
CONECT      HN2    1 N4
CONECT     HCA1    1 CA4
CONECT     HCA2    1 CA4
CONECT      HQ1    1 CQ1
CONECT     HQ21    1 NQ2
CONECT     HQ22    1 NQ2
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS13    1 CS1
END   
HET    0GQ            121
HETNAM     0GQ 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin
HETNAM   2 0GQ -5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)
HETNAM   3 0GQ -1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazah
HETNAM   4 0GQ exadec-1-yl}piperidine-1-carboxamide
FORMUL      0GQ    C41 H64 N10 O6

RESIDUE   0GR     55
CONECT      C2     3 C4   O3   N
CONECT      C4     3 C2   C5   O8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O3     1 C2
CONECT      O8     2 C4   C7
CONECT      N      3 C2   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   OXT
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  NE1  HD1
CONECT     CD21    3 CG1  CE2  CE3
CONECT      NE1    3CD11  CE2  HE1
CONECT      CE2    3CD21  NE1  CZ2
CONECT      CE3    3CD21  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C1   HXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    0GR             55
HETNAM     0GR N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
FORMUL      0GR    C22 H25 N3 O5

RESIDUE   0GS     55
CONECT      BR1    1 C2
CONECT      C2     3 BR1  C3   C8
CONECT      C3     3 C2   C4   N53
CONECT      C4     3 C3   C5   F52
CONECT      C5     3 C4   C7   H1
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C2   C7   H2
CONECT      C10    4 C7   C13  H3   H4
CONECT      C13    4 C10  C15  C23  H5
CONECT      C15    4 C13  C17  O50  H6
CONECT      C17    4 C15  C19  N28  H7
CONECT      C19    4 C17  S22  H8   H9
CONECT      S22    4 C19  C23  O26  O27
CONECT      C23    4 C13  S22  H10  H11
CONECT      O26    1 S22
CONECT      O27    1 S22
CONECT      N28    3 C17  C30  H12
CONECT      C30    4 N28  C33  H14  H15
CONECT      C33    3 C30  C34  C41
CONECT      C34    3 C33  C36  H16
CONECT      C36    3 C34  C37  C43
CONECT      C37    3 C36  C39  H17
CONECT      C39    3 C37  C41  H18
CONECT      C41    3 C33  C39  H19
CONECT      C43    4 C36  F44  F45  C46
CONECT      F44    1 C43
CONECT      F45    1 C43
CONECT      C46    4 C43  H20  H21  H22
CONECT      O50    2 C15  H23
CONECT      F52    1 C4
CONECT      N53    3 C3   H24  H25
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 N28
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C34
CONECT      H17    1 C37
CONECT      H18    1 C39
CONECT      H19    1 C41
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 O50
CONECT      H24    1 N53
CONECT      H25    1 N53
END   
HET    0GS             55
HETNAM     0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,
HETNAM   2 0GS 1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-
HETNAM   3 0GS ol 1,1-dioxide
FORMUL      0GS    C21 H24 Br1 F3 N2 O3 S1

RESIDUE   0GT     69
CONECT      F1     1 C2
CONECT      C2     4 F1   F4   C5   H1
CONECT      F4     1 C2
CONECT      C5     4 C2   C8   H2   H3
CONECT      C8     3 C5   C9   C14
CONECT      C9     3 C8   N11  H4
CONECT      N11    3 C9   C13  H5
CONECT      C13    3 N11  C14  C20
CONECT      C14    3 C8   C13  C15
CONECT      C15    3 C14  C17  H6
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C20  H7
CONECT      C20    3 C13  C18  H8
CONECT      C22    4 C17  C25  H9   H10
CONECT      C25    4 C22  C27  C35  H11
CONECT      C27    4 C25  C29  O68  H12
CONECT      C29    4 C27  C31  N40  H13
CONECT      C31    4 C29  S34  H14  H15
CONECT      S34    4 C31  C35  O38  O39
CONECT      C35    4 C25  S34  H16  H17
CONECT      O38    1 S34
CONECT      O39    1 S34
CONECT      N40    3 C29  C42  H18
CONECT      C42    4 N40  C45  H20  H21
CONECT      C45    3 C42  C46  C53
CONECT      C46    3 C45  C48  H22
CONECT      C48    3 C46  C49  C55
CONECT      C49    3 C48  C51  H23
CONECT      C51    3 C49  C53  H24
CONECT      C53    3 C45  C51  H25
CONECT      C55    4 C48  C56  C60  C64
CONECT      C56    4 C55  H26  H27  H28
CONECT      C60    4 C55  H29  H30  H31
CONECT      C64    4 C55  H32  H33  H34
CONECT      O68    2 C27  H35
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 N11
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 N40
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C46
CONECT      H23    1 C49
CONECT      H24    1 C51
CONECT      H25    1 C53
CONECT      H26    1 C56
CONECT      H27    1 C56
CONECT      H28    1 C56
CONECT      H29    1 C60
CONECT      H30    1 C60
CONECT      H31    1 C60
CONECT      H32    1 C64
CONECT      H33    1 C64
CONECT      H34    1 C64
CONECT      H35    1 O68
END   
HET    0GT             69
HETNAM     0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-dif
HETNAM   2 0GT luoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyra
HETNAM   3 0GT n-4-ol 1,1-dioxide
FORMUL      0GT    C27 H34 F2 N2 O3 S1

RESIDUE   0GU     78
CONECT      F1     1 C2
CONECT      C2     4 F1   C3   C75  F78
CONECT      C3     4 C2   C6   H1   H2
CONECT      C6     4 C3   C9   H3   H4
CONECT      C9     4 C6   C10  C16  C72
CONECT      C10    4 C9   N13  H5   H6
CONECT      N13    3 C10  C15  H7
CONECT      C15    3 N13  C16  C22
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C19  H8
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C22  H9
CONECT      C22    3 C15  C20  F23
CONECT      F23    1 C22
CONECT      C24    4 C19  C27  H10  H11
CONECT      C27    4 C24  C29  C37  H12
CONECT      C29    4 C27  C31  O70  H13
CONECT      C31    4 C29  C33  N42  H14
CONECT      C33    4 C31  S36  H15  H16
CONECT      S36    4 C33  C37  O40  O41
CONECT      C37    4 C27  S36  H17  H18
CONECT      O40    1 S36
CONECT      O41    1 S36
CONECT      N42    3 C31  C44  H19
CONECT      C44    4 N42  C47  H21  H22
CONECT      C47    3 C44  C48  C55
CONECT      C48    3 C47  C50  H23
CONECT      C50    3 C48  C51  C57
CONECT      C51    3 C50  C53  H24
CONECT      C53    3 C51  C55  H25
CONECT      C55    3 C47  C53  H26
CONECT      C57    4 C50  C58  C62  C66
CONECT      C58    4 C57  H27  H28  H29
CONECT      C62    4 C57  H30  H31  H32
CONECT      C66    4 C57  H33  H34  H35
CONECT      O70    2 C29  H36
CONECT      C72    4 C9   C75  H37  H38
CONECT      C75    4 C2   C72  H39  H40
CONECT      F78    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 N42
CONECT      H21    1 C44
CONECT      H22    1 C44
CONECT      H23    1 C48
CONECT      H24    1 C51
CONECT      H25    1 C53
CONECT      H26    1 C55
CONECT      H27    1 C58
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 C62
CONECT      H31    1 C62
CONECT      H32    1 C62
CONECT      H33    1 C66
CONECT      H34    1 C66
CONECT      H35    1 C66
CONECT      H36    1 O70
CONECT      H37    1 C72
CONECT      H38    1 C72
CONECT      H39    1 C75
CONECT      H40    1 C75
END   
HET    0GU             78
HETNAM     0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-tri
HETNAM   2 0GU fluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl
HETNAM   3 0GU )methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      0GU    C30 H39 F3 N2 O3 S1

RESIDUE   0GV     73
CONECT      C10    4 C9   C19  C1   C5
CONECT      C11    4 C12  C9   H1   H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H5
CONECT      C15    4 C14  C16  H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C13  C16  C20  H10
CONECT      C18    4 C13  H11  H12  H13
CONECT      C9     4 C10  C11  C8   H14
CONECT      C19    4 C10  H15  H16  H17
CONECT      C1     4 C10  C2   H18  H19
CONECT      C2     4 C1   C3   H20  H21
CONECT      C3     4 C2   O1   C4   H22
CONECT      O1     2 C3   H23
CONECT      C4     4 C3   C5   H24  H25
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H26
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C14  C9   C7   H27
CONECT      C20    4 C17  C21  C22  H28
CONECT      C21    4 C20  H29  H30  H31
CONECT      C22    4 C20  C23  H32  H33
CONECT      C23    4 C22  C24  H34  H35
CONECT      C24    4 C23  C25  H36  H37
CONECT      C25    4 C24  C26  C27  H38
CONECT      C26    4 C25  H39  H40  H41
CONECT      C27    4 C25  H42  H43  H44
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C9
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 O1
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C6
CONECT      H27    1 C8
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C27
END   
HET    0GV             73
HETSYN     0GV 7-ketocholesterol
HETNAM     0GV (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
FORMUL      0GV    C27 H44 O2

RESIDUE   0GW     31
CONECT      C4     3 C13  O3   N5
CONECT      C6     3 C7   N5   C14
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C4   C8   C12
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     4 C1   O3   H6   H7
CONECT      O3     2 C4   C2
CONECT      N5     2 C4   C6
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C6   N15  N20
CONECT      N15    2 C14  N16
CONECT      N16    3 N15  C18  H11
CONECT      C18    3 N16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C14  C18  H12
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 N16
CONECT      H12    1 N20
END   
HET    0GW             31
HETNAM     0GW 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triaz
HETNAM   2 0GW ol-3-one
FORMUL      0GW    C13 H12 N4 O2

RESIDUE   0GX     58
CONECT      CBD    4 CAT  H1   H2   H3
CONECT      CAT    4 CBD  CAS  H4   H5
CONECT      CAS    4 CAT  OAR  H6   H7
CONECT      OAR    2 CAS  CAN
CONECT      CAN    3 OAR  SAO  CAM
CONECT      SAO    2 CAN  CAK
CONECT      CAM    3 CAN  BR1  CAL
CONECT      BR1    1 CAM
CONECT      CAL    3 CAM  CAP  CAK
CONECT      CAP    4 CAL  H8   H9   H10
CONECT      CAK    3 SAO  CAL  CAI
CONECT      CAI    3 CAK  OAJ  NAE
CONECT      OAJ    1 CAI
CONECT      NAE    3 CAI  CAD  CAA
CONECT      CAD    4 NAE  CAC  CAG  H11
CONECT      CAC    4 CAD  CAB  H12  H13
CONECT      CAG    4 CAD  CAH  H14  H15
CONECT      CAH    4 CAG  CAA  H16  H17
CONECT      CAA    4 NAE  CAH  CAF  H18
CONECT      CAF    4 CAA  CAB  H19  H20
CONECT      CAB    4 CAC  CAF  CAU  H21
CONECT      CAU    3 CAB  CAZ  CAV
CONECT      CAZ    3 CAU  CAY  H22
CONECT      CAV    3 CAU  FBA  CAW
CONECT      FBA    1 CAV
CONECT      CAW    3 CAV  CAX  H23
CONECT      CAX    3 CAW  CAY  H24
CONECT      CAY    3 CAZ  CAX  CBB
CONECT      CBB    4 CAY  NBC  H25  H26
CONECT      NBC    3 CBB  H27  H28
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAD
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAA
CONECT      H19    1 CAF
CONECT      H20    1 CAF
CONECT      H21    1 CAB
CONECT      H22    1 CAZ
CONECT      H23    1 CAW
CONECT      H24    1 CAX
CONECT      H25    1 CBB
CONECT      H26    1 CBB
CONECT      H27    1 NBC
CONECT      H28    1 NBC
END   
HET    0GX             58
HETNAM     0GX {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicycl
HETNAM   2 0GX o[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-
HETNAM   3 0GX yl)methanone
FORMUL      0GX    C23 H28 Br1 F1 N2 O2 S1

RESIDUE   0GY     20
CONECT      C2     3 C3   O2   O1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C6A  O6
CONECT      O6B    2 C6A  H3
CONECT      C6A    3 C6   O6B  O6A
CONECT      O6A    1 C6A
CONECT      O6     2 C6   H4
CONECT      C4A    3 C4   O4A  O4B
CONECT      O4A    2 C4A  H5
CONECT      O4B    1 C4A
CONECT      O2     2 C2   H6
CONECT      O1     1 C2
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 O6B
CONECT      H4     1 O6
CONECT      H5     1 O4A
CONECT      H6     1 O2
END   
HET    0GY             20
HETNAM     0GY (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic aci
HETNAM   2 0GY d
FORMUL      0GY    C7 H6 O7

RESIDUE   0GZ     17
CONECT      C8     3 C4   O10  O9
CONECT      C11    3 C6   O13  O12
CONECT      C6     3 C11  C5   O1
CONECT      C4     3 C8   C5   C3
CONECT      C2     3 C3   O7   O1
CONECT      C5     3 C6   C4   H1
CONECT      C3     3 C4   C2   H2
CONECT      O10    2 C8   H3
CONECT      O9     1 C8
CONECT      O7     1 C2
CONECT      O1     2 C6   C2
CONECT      O13    2 C11  H4
CONECT      O12    1 C11
CONECT      H1     1 C5
CONECT      H2     1 C3
CONECT      H3     1 O10
CONECT      H4     1 O13
END   
HET    0GZ             17
HETNAM     0GZ 2-oxo-2H-pyran-4,6-dicarboxylic acid
FORMUL      0GZ    C7 H4 O6

RESIDUE   0H0     52
CONECT      O2     2 C12  C2
CONECT      C12    4 O2   C13  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  C15  H5   H6
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   O4   H9
CONECT      C5     4 C4   C6   N5   H10
CONECT      C6     4 C5   C7   O6   H11
CONECT      C7     4 C6   C8   O7   H12
CONECT      C8     4 C7   C9   O8   H13
CONECT      C9     4 C8   O9   H14  H15
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10  H16  H17  H18
CONECT      N5     3 C5   C10  H19
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H20
CONECT      O4     2 C4   H21
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   H22
CONECT      O8     2 C8   H23
CONECT      O9     2 C9   H24
CONECT      O10    1 C10
CONECT      C15    4 C14  H25  H26  H27
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 N5
CONECT      H20    1 O1B
CONECT      H21    1 O4
CONECT      H22    1 O7
CONECT      H23    1 O8
CONECT      H24    1 O9
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C15
END   
HET    0H0             52
HETSYN     0H0 (1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-h
HETSYN   2 0H0 ydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propan
HETSYN   3 0H0 e-1,2,3-triol; (2R,4S,5R,6R)-5-acetamido-2-butoxy-4-oxi
HETSYN   4 0H0 danyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-car
HETSYN   5 0H0 boxylic acid
HETNAM     0H0 Carbohydrate component from a pentavalent N-acetylneura
HETNAM   2 0H0 minic acid conjugate
FORMUL      0H0    C15 H27 N1 O9

RESIDUE   0H1     47
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   N28
CONECT      C6     3 C5   C23  N7
CONECT      C8     3 C25  C9   N7
CONECT      C10    4 C11  C9   H2   H3
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  S22  H5
CONECT      C24    3 C23  C3   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  N14  O13
CONECT      C18    3 C19  S15  S22
CONECT      C19    3 C20  C18  H12
CONECT      C2     4 C1   C3   H13  H14
CONECT      C23    3 C6   C24  C9
CONECT      C25    3 C8   O26  O27
CONECT      C3     3 C4   C24  C2
CONECT      C9     3 C8   C10  C23
CONECT      N14    3 C12  S15  H15
CONECT      N28    3 C5   O29  O30
CONECT      N7     3 C6   C8   H16
CONECT      O13    1 C12
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      O26    1 C25
CONECT      O27    2 C25  H17
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT      S15    4 C18  N14  O16  O17
CONECT      S22    2 C21  C18
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 N14
CONECT      H16    1 N7
CONECT      H17    1 O27
END   
HET    0H1             47
HETNAM     0H1 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulf
HETNAM   2 0H1 onylamino)propyl]-1H-indole-2-carboxylic acid
FORMUL      0H1    C18 H17 N3 O7 S2

RESIDUE   0H2     49
CONECT      O47    1 C45
CONECT      C45    3 O47  C26  N46
CONECT      C26    3 C45  C29  C25
CONECT      N46    3 C45  C27  H1
CONECT      C27    3 N46  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C26  C27  C30
CONECT      C30    3 C29  C32  H2
CONECT      C32    3 C30  C34  RU1
CONECT      C34    3 C32  C25  C35
CONECT      C25    3 C26  C34  H3
CONECT      C35    3 C34  N49  C37
CONECT      N49    3 C35  C40  RU1
CONECT      C40    3 N49  C39  H4
CONECT      C39    3 C40  C38  H5
CONECT      C38    3 C39  C37  H6
CONECT      C37    3 C35  C38  H7
CONECT      N23    2 RU1  C24
CONECT      C24    2 N23  S44
CONECT      S44    1 C24
CONECT      S2     3 RU1  C7   C3
CONECT      C7     4 S2   C8   H12  H13
CONECT      C8     4 C7   S9   H14  H15
CONECT      S9     3 RU1  C8   C10
CONECT      C10    4 S9   C6   H16  H17
CONECT      C6     4 C10  S5   H18  H19
CONECT      S5     3 RU1  C6   C4
CONECT      C4     4 S5   C3   H20  H21
CONECT      C3     4 S2   C4   H22  H23
CONECT      H1     1 N46
CONECT      H2     1 C30
CONECT      H3     1 C25
CONECT      H4     1 C40
CONECT      H5     1 C39
CONECT      H6     1 C38
CONECT      H7     1 C37
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C3
CONECT      H23    1 C3
END   
HET    0H2             49
HETNAM     0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoin
HETNAM   2 0H2 dol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](
HETNAM   3 0H2 1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
FORMUL      0H2    C20 H19 N3 O2 Ru1 S4

RESIDUE   0H3     63
CONECT      N3     3 C13  C10  C11
CONECT      C4     4 C1   H8   H9   H7
CONECT      N2     2 C7   C6
CONECT      C7     3 N2   C8   C18
CONECT      C6     3 N2   C9   H12
CONECT      C9     3 C6   C10  C12
CONECT      C13    4 N3   C14  H15  H16
CONECT      C20    3 N5   C18  H27
CONECT      C21    3 C19  C22  H28
CONECT      C8     3 C7   C10  H14
CONECT      N5     2 C20  C22
CONECT      C18    3 C7   C20  C19
CONECT      C16    4 C15  C17  H22  H21
CONECT      C19    3 C21  C18  H26
CONECT      O1     2 C1   C2
CONECT      C1     4 C4   O1   C3   H1
CONECT      C2     4 O1   C5   H3   H2
CONECT      C3     4 C1   H5   H6   H4
CONECT      C5     4 C2   N1   H11  H10
CONECT      N1     3 C5   C12  H13
CONECT      C10    3 N3   C9   C8
CONECT      C11    3 N3   N4   O2
CONECT      N4     2 C11  C12
CONECT      C12    3 C9   N1   N4
CONECT      O2     1 C11
CONECT      C14    4 C13  O3   H18  H17
CONECT      O3     2 C14  C15
CONECT      C15    4 C16  O3   H19  H20
CONECT      C17    4 C16  H25  H24  H23
CONECT      C22    3 C21  N5   O4
CONECT      O4     2 C22  C23
CONECT      C23    4 O4   H31  H29  H30
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H7     1 C4
CONECT      H12    1 C6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H14    1 C8
CONECT      H22    1 C16
CONECT      H21    1 C16
CONECT      H26    1 C19
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H2     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H4     1 C3
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H13    1 N1
CONECT      H18    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H25    1 C17
CONECT      H24    1 C17
CONECT      H23    1 C17
CONECT      H31    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
END   
HET    0H3             63
HETNAM     0H3 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]a
HETNAM   2 0H3 mino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-on
HETNAM   3 0H3 e
FORMUL      0H3    C23 H31 N5 O4

RESIDUE   0H4     50
CONECT      N3     2 C19  C3
CONECT      C4     3 N1   C5   H3
CONECT      N2     3 C2   C3   H2
CONECT      C7     3 C6   C9   H5
CONECT      C6     3 C7   C8   C5
CONECT      C9     3 C7   N1   O2
CONECT      C13    4 C12  C14  H12  H11
CONECT      C20    4 C18  H22  H21  H20
CONECT      C8     4 C6   F1   F2   F3
CONECT      C18    3 C20  C19  C17
CONECT      C16    3 C3   C17  H17
CONECT      C19    3 N3   C18  H19
CONECT      N1     3 C4   C9   C1
CONECT      C1     4 N1   C2   C10  H1
CONECT      C2     3 N2   C1   O1
CONECT      O1     1 C2
CONECT      C3     3 N3   N2   C16
CONECT      C5     3 C4   C6   H4
CONECT      O2     1 C9
CONECT      C10    4 C1   C11  H6   H7
CONECT      C11    4 C10  C12  C15  H8
CONECT      C12    4 C13  C11  H9   H10
CONECT      C14    4 C13  C15  H14  H13
CONECT      C15    4 C11  C14  H16  H15
CONECT      C17    3 C18  C16  H18
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H3     1 C4
CONECT      H2     1 N2
CONECT      H5     1 C7
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H22    1 C20
CONECT      H21    1 C20
CONECT      H20    1 C20
CONECT      H17    1 C16
CONECT      H19    1 C19
CONECT      H1     1 C1
CONECT      H4     1 C5
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H16    1 C15
CONECT      H15    1 C15
CONECT      H18    1 C17
END   
HET    0H4             50
HETNAM     0H4 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-
HETNAM   2 0H4 (trifluoromethyl)pyridin-1(2H)-yl]propanamide
FORMUL      0H4    C20 H22 F3 N3 O2

RESIDUE   0H5     32
CONECT      C4     3 C3   C5   N7
CONECT      C6     3 C1   C5   H1
CONECT      C13    4 O11  H2   H3   H4
CONECT      C8     3 N7   N9   H5
CONECT      C18    3 C14  C17  H6
CONECT      C19    4 N16  H7   H8   H9
CONECT      C1     3 C6   C2   O11
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      C5     3 C4   C6   C10
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N12
CONECT      O11    2 C13  C1
CONECT      N12    3 C10  C14  H12
CONECT      C14    3 C18  N12  N15
CONECT      N15    2 C14  N16
CONECT      N16    3 C19  N15  C17
CONECT      C17    3 C18  N16  H13
CONECT      H1     1 C6
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C8
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 N12
CONECT      H13    1 C17
END   
HET    0H5             32
HETNAM     0H5 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amin
HETNAM   2 0H5 e
FORMUL      0H5    C13 H13 N5 O1

RESIDUE   0H6     47
CONECT      C4     4 C2   C5   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C9     4 C8   C5   H7   H8
CONECT      C13    3 C12  C14  H9
CONECT      C21    3 N1   C22  H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C18    3 C15  O19  O20
CONECT      C16    3 C15  N17  H13
CONECT      N1     3 C21  C2   C24
CONECT      C2     4 C4   N1   C3   H14
CONECT      C3     3 C2   N10  O11
CONECT      C5     4 C4   C6   C9   H15
CONECT      N10    3 C3   C12  H16
CONECT      O11    1 C3
CONECT      C12    3 C13  N10  N17
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C18  C16  C14
CONECT      N17    2 C16  C12
CONECT      O19    1 C18
CONECT      O20    2 C18  H18
CONECT      C22    3 C21  N23  C25
CONECT      N23    2 C22  C24
CONECT      C24    3 N1   N23  H19
CONECT      C25    4 C22  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C21
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C2
CONECT      H15    1 C5
CONECT      H16    1 N10
CONECT      H17    1 C14
CONECT      H18    1 O20
CONECT      H19    1 C24
END   
HET    0H6             47
HETNAM     0H6 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidaz
HETNAM   2 0H6 ol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
FORMUL      0H6    C18 H19 F3 N4 O3

RESIDUE   0H7     39
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   C11  C17
CONECT      C3     4 C2   C4   C8   H2
CONECT      C4     4 C3   N5   H3   H4
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 N5   C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C3   C7   C9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 N5   C9   H13  H14
CONECT      C11    3 C2   C12  S16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  CL1  S16
CONECT      CL1    1 C14
CONECT      S16    2 C11  C14
CONECT      C17    3 C2   C18  S22
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  CL2  S22
CONECT      CL2    1 C20
CONECT      S22    2 C17  C20
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C18
CONECT      H18    1 C19
END   
HET    0H7             39
HETNAM     0H7 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2
HETNAM   2 0H7 -yl)]methanol
FORMUL      0H7    C16 H17 Cl2 N1 O1 S2

RESIDUE   0H8     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   N
CONECT      O4     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  HN2
CONECT      CA2    4 N2   P    CB2  HA2
CONECT      P      4 CA2  O1P  O2P  O8
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    4 CB2  CD1  HG1 HG24
CONECT      CD1    4 CG3  CE   HD1 HD21
CONECT      CE     4 CD1  NZ   HE1  HE2
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT      HG1    1 CG3
CONECT     HG24    1 CG3
CONECT      HD1    1 CD1
CONECT     HD21    1 CD1
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      O8     2 P    H35
xxCONECT      H35    1 O8
END   
HET    0H8             67
HETNAM     0H8 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosph
HETNAM   2 0H8 onopentyl]-L-prolinamide
FORMUL      0H8    C19 H35 N4 O8 P1

RESIDUE   0H9     31
CONECT      CAA    4 OAM  H1   H2   H3
CONECT      CAE    3 CAG  CAN  H4
CONECT      CAF    3 CAH  CAN  H5
CONECT      CAG    3 CAE  CAO  H6
CONECT      CAH    3 CAF  CAO  H7
CONECT      CAI    4 CAK  NAL  H8   H9
CONECT      CAJ    4 CAN  NAL  H10  H11
CONECT      CAK    4 CAI  SAP  H12  H13
CONECT      CAN    3 CAE  CAF  CAJ
CONECT      CAO    3 CAG  CAH  OAM
CONECT      NAL    3 CAI  CAJ  H14
CONECT      OAB    1 SAP
CONECT      OAC    2 SAP  H15
CONECT      OAD    1 SAP
CONECT      OAM    2 CAA  CAO
CONECT      SAP    4 CAK  OAB  OAC  OAD
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 NAL
CONECT      H15    1 OAC
END   
HET    0H9             31
HETNAM     0H9 2-[(4-methoxybenzyl)amino]ethanesulfonic acid
FORMUL      0H9    C10 H15 N1 O4 S1

RESIDUE   0HD     37
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C13  C02  H2
CONECT      C13    3 N12  C21  C14
CONECT      C15    3 C14  C16  C19
CONECT      C20    3 C21  C16  H3
CONECT      C21    3 C13  C20  H4
CONECT      O01    1 C02
CONECT      C02    3 N12  O01  N03
CONECT      N03    3 C02  C04  H5
CONECT      C04    4 N03  C05  H6   H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C10  C06  H13
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C20  N17
CONECT      N17    3 C16  N18  H15
CONECT      N18    2 N17  C19
CONECT      C19    3 C15  N18  H16
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 N03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 N17
CONECT      H16    1 C19
END   
HET    0HD             37
HETNAM     0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
FORMUL      0HD    C16 H16 N4 O1

RESIDUE   0HG     51
CONECT      N      4 CA   H    H2   H3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N1     3 CD   CA1  H1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  C7
CONECT      BR     1 C4
CONECT      C11    3 C2   C6   C7
CONECT      C2     3 C11  C3   HC2
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 BR   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 SG   C11  H71  H72
CONECT      N2     3 C1   CA2  H4
CONECT      CA2    4 N2   C8   HA2  HA3
CONECT      C8     3 CA2  O2  OXT1
CONECT      O2     1 C8
CONECT     OXT1    2 C8  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H3     1 N
CONECT      HA1    1 CA1
CONECT      H1     1 N1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HC2    1 C2
CONECT      H31    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    0HG             51
HETSYN     0HG S-(p-bromobenzyl)-glutathione
HETNAM     0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-
HETNAM   2 0HG L-cysteinylglycine
FORMUL      0HG    C17 H23 Br1 N3 O6 S1 1+

RESIDUE   0HH     64
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      N1     3 CD   CA1  H1
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  C11
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      C11    4 SG   C2   H11  H12
CONECT      C2     4 C11  C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   CC   HA2  HA3
CONECT      CC     3 CA2  O2  OXT1
CONECT      O2     1 CC
CONECT     OXT1    2 CC  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    0HH             64
HETNAM     0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine
FORMUL      0HH    C19 H35 N3 O6 S1

RESIDUE   0HJ    193
CONECT      C10    4 C09  C11  O19  H1
CONECT      C21    4 C12  O23  H2   H3
CONECT      C24    3 C26  O23  O25
CONECT      C26    4 C24  C27  C43  H4
CONECT      C28    4 C27  C29  H5   H6
CONECT      C01    4 C02  C06  O16  H7
CONECT      C02    4 C01  C03  O17  H8
CONECT      C03    4 C02  C04  O22  H9
CONECT      C04    4 C03  O05  O07  H10
CONECT      C06    4 C01  C14  O05  H11
CONECT      C08    4 C09  O07  O13  H12
CONECT      C09    4 C10  C08  O18  H13
CONECT      C11    4 C10  C12  O20  H14
CONECT      C12    4 C21  C11  O13  H15
CONECT      C14    4 C06  O15  H16  H17
CONECT      C27    4 C26  C28  H18  H19
CONECT      C29    4 C28  C30  H20  H21
CONECT      C30    4 C29  C31  H22  H23
CONECT      C31    4 C30  C32  H24  H25
CONECT      C32    4 C31  C33  H26  H27
CONECT      C33    4 C32  C34  H28  H29
CONECT      C34    4 C33  C35  H30  H31
CONECT      C35    4 C34  C36  H32  H33
CONECT      C36    4 C35  C37  H34  H35
CONECT      C37    4 C36  C38  H36  H37
CONECT      C38    4 C37  C39  H38  H39
CONECT      C39    4 C38  C40  H40  H41
CONECT      C40    4 C39  C41  H42  H43
CONECT      C41    4 C40  C42  H44  H45
CONECT      C42    4 C41  C62  H46  H47
CONECT      C43    4 C26  C45  O44  H48
CONECT      C45    4 C43  C46  H49  H50
CONECT      C46    4 C45  C47  H51  H52
CONECT      C47    4 C46  C48  H53  H54
CONECT      C48    4 C47  C49  H55  H56
CONECT      C49    4 C48  C50  H57  H58
CONECT      C50    4 C49  C51  H59  H60
CONECT      C51    4 C50  C52  H61  H62
CONECT      C52    4 C51  C53  H63  H64
CONECT      C53    4 C52  C54  H65  H66
CONECT      C54    4 C53  C55  H67  H68
CONECT      C55    4 C54  C56  H69  H70
CONECT      C56    4 C55  C57  H71  H72
CONECT      C57    4 C56  C58  H73  H74
CONECT      C58    4 C57  C59  H75  H76
CONECT      C59    4 C58  C60  H77  H78
CONECT      C60    4 C59  C61  H79  H80
CONECT      C61    4 C60  C67  H81  H82
CONECT      C62    4 C42  C63  H83  H84
CONECT      C63    4 C62  C64  H85  H86
CONECT      C64    4 C63  C65  H87  H88
CONECT      C65    4 C64  C66  H89  H90
CONECT      C66    4 C65  H91  H92  H93
CONECT      C67    4 C61  C68  C71  H94
CONECT      C68    4 C67  C69  C71  H95
CONECT      C69    4 C68  C70  H96  H97
CONECT      C70    4 C69  H98  H99  C1
CONECT      C71    4 C67  C68 H101 H102
CONECT      O05    2 C04  C06
CONECT      O07    2 C04  C08
CONECT      O13    2 C08  C12
CONECT      O15    2 C14 H103
CONECT      O16    2 C01 H104
CONECT      O17    2 C02 H105
CONECT      O18    2 C09 H106
CONECT      O19    2 C10 H107
CONECT      O20    2 C11 H108
CONECT      O22    2 C03 H109
CONECT      O23    2 C21  C24
CONECT      O25    1 C24
CONECT      O44    2 C43 H110
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C37
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C38
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 C40
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C41
CONECT      H46    1 C42
CONECT      H47    1 C42
CONECT      H48    1 C43
CONECT      H49    1 C45
CONECT      H50    1 C45
CONECT      H51    1 C46
CONECT      H52    1 C46
CONECT      H53    1 C47
CONECT      H54    1 C47
CONECT      H55    1 C48
CONECT      H56    1 C48
CONECT      H57    1 C49
CONECT      H58    1 C49
CONECT      H59    1 C50
CONECT      H60    1 C50
CONECT      H61    1 C51
CONECT      H62    1 C51
CONECT      H63    1 C52
CONECT      H64    1 C52
CONECT      H65    1 C53
CONECT      H66    1 C53
CONECT      H67    1 C54
CONECT      H68    1 C54
CONECT      H69    1 C55
CONECT      H70    1 C55
CONECT      H71    1 C56
CONECT      H72    1 C56
CONECT      H73    1 C57
CONECT      H74    1 C57
CONECT      H75    1 C58
CONECT      H76    1 C58
CONECT      H77    1 C59
CONECT      H78    1 C59
CONECT      H79    1 C60
CONECT      H80    1 C60
CONECT      H81    1 C61
CONECT      H82    1 C61
CONECT      H83    1 C62
CONECT      H84    1 C62
CONECT      H85    1 C63
CONECT      H86    1 C63
CONECT      H87    1 C64
CONECT      H88    1 C64
CONECT      H89    1 C65
CONECT      H90    1 C65
CONECT      H91    1 C66
CONECT      H92    1 C66
CONECT      H93    1 C66
CONECT      H94    1 C67
CONECT      H95    1 C68
CONECT      H96    1 C69
CONECT      H97    1 C69
CONECT      H98    1 C70
CONECT      H99    1 C70
CONECT     H101    1 C71
CONECT     H102    1 C71
CONECT     H103    1 O15
CONECT     H104    1 O16
CONECT     H105    1 O17
CONECT     H106    1 O18
CONECT     H107    1 O19
CONECT     H108    1 O20
CONECT     H109    1 O22
CONECT     H110    1 O44
CONECT      C1     4 C70  C2  H100 H111
CONECT      C2     4 C1   C3  H112 H113
CONECT      C3     4 C2   C4  H114 H115
CONECT      C4     4 C3  H116 H117 H118
CONECT     H100    1 C1
CONECT     H111    1 C1
CONECT     H112    1 C2
CONECT     H113    1 C2
CONECT     H114    1 C3
CONECT     H115    1 C3
CONECT     H116    1 C4
CONECT     H117    1 C4
CONECT     H118    1 C4
END   
HET    0HJ            193
HETNAM     0HJ 6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hyd
HETNAM   2 0HJ roxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha
HETNAM   3 0HJ -D-glucopyranoside
FORMUL      0HJ    C62 H118 O13

RESIDUE   0HK     48
CONECT      C28    3 O29  O11  C30
CONECT      O29    1 C28
CONECT      C31    3 C34  S37  C30
CONECT      C32    3 C41  S44  C30
CONECT      C34    3 C31  C35  H1
CONECT      C35    3 C34  C36  H2
CONECT      C36    3 C35  S37  H3
CONECT      C41    3 C32  C42  H4
CONECT      C42    3 C41  C43  H5
CONECT      C43    3 C42  S44  H6
CONECT      O10    2 C8   C9
CONECT      O11    2 C28  C5
CONECT      O33    2 C30  H7
CONECT      S37    2 C31  C36
CONECT      S44    2 C32  C43
CONECT      C1     4 N2   H8   H9   H10
CONECT      C3     4 C4   C9   N2   H11
CONECT      C4     4 C3   C5   H12  H13
CONECT      C5     4 O11  C4   C6   H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C6   C8   N2   H17
CONECT      C8     4 O10  C7   C9   H18
CONECT      C9     4 O10  C3   C8   H19
CONECT      C12    4 N2   H20  H21  H22
CONECT      C30    4 C28  C31  C32  O33
CONECT      N2     4 C1   C3   C7   C12
CONECT      H1     1 C34
CONECT      H2     1 C35
CONECT      H3     1 C36
CONECT      H4     1 C41
CONECT      H5     1 C42
CONECT      H6     1 C43
CONECT      H7     1 O33
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
END   
HET    0HK             48
HETSYN     0HK Tiotropium
HETNAM     0HK (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy
HETNAM   2 0HK }-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nona
HETNAM   3 0HK ne
FORMUL      0HK    C19 H22 N1 O4 S2 1+

RESIDUE   0HL     63
CONECT      CAN    3 CAS  CAG  H1
CONECT      CAS    3 CAN  CAY  CAX
CONECT      CAY    3 CAS  CBC  H2
CONECT      CBC    3 CAY  OBG  CBF
CONECT      OBG    2 CBC  CBI
CONECT      CBI    4 OBG  H3   H4   H5
CONECT      CBF    3 CBC  CBB  H6
CONECT      CBB    3 CBF  CAX  H7
CONECT      CAX    3 CAS  CBB  CAT
CONECT      CAT    3 CAX  CAO  H8
CONECT      CAO    3 CAT  CAG  H9
CONECT      CAG    3 CAN  CAO  SAC
CONECT      SAC    4 CAG  OAH  OAI  N
CONECT      OAH    1 SAC
CONECT      OAI    1 SAC
CONECT      N      3 SAC  CAD  CA
CONECT      CAD    4 N    CAJ  H10  H11
CONECT      CAJ    3 CAD  CAP  CAQ
CONECT      CAP    3 CAJ  CAU  H12
CONECT      CAU    3 CAP  SAV  H13
CONECT      SAV    2 CAU  CAQ
CONECT      CAQ    3 CAJ  SAV  H14
CONECT      CA     4 N    C    CB   H15
CONECT      C      3 CA   O    NAK
CONECT      O      1 C
CONECT      CB     4 CA   CAM  H16  H17
CONECT      CAM    4 CB   NAK  H18  H19
CONECT      NAK    3 C    CAM  CAR
CONECT      CAR    4 NAK  CAW  H20  H21
CONECT      CAW    3 CAR  CAZ  CBA
CONECT      CAZ    3 CAW  CBD  H22
CONECT      CBA    3 CAW  SBE  H23
CONECT      SBE    2 CBA  CBD
CONECT      CBD    3 CAZ  SBE  CBH
CONECT      CBH    3 CBD  NBK  NBJ
CONECT      NBK    2 CBH  H24
CONECT      NBJ    3 CBH  H25  H26
CONECT      H1     1 CAN
CONECT      H2     1 CAY
CONECT      H3     1 CBI
CONECT      H4     1 CBI
CONECT      H5     1 CBI
CONECT      H6     1 CBF
CONECT      H7     1 CBB
CONECT      H8     1 CAT
CONECT      H9     1 CAO
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAP
CONECT      H13    1 CAU
CONECT      H14    1 CAQ
CONECT      H15    1 CA
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 NBK
CONECT      H25    1 NBJ
CONECT      H26    1 NBJ
END   
HET    0HL             63
HETNAM     0HL 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thioph
HETNAM   2 0HL en-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thioph
HETNAM   3 0HL ene-2-carboximidamide
FORMUL      0HL    C26 H26 N4 O4 S3

RESIDUE   0HM     55
CONECT      CAB    3 CAC  CAA  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAE  CAA  H5
CONECT      CAA    3 CAB  CAF  CAL
CONECT      CAL    4 CAA  NAG  H6   H7
CONECT      NAG    3 CAL  CAK  CAH
CONECT      CAK    3 NAG  CAJ  H8
CONECT      CAJ    3 CAK  NAI  H9
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAG  NAI  CBD
CONECT      CBD    4 CAH  NAN  H10  H11
CONECT      NAN    3 CBD  CAM  CAO
CONECT      CAM    3 NAN  CAQ  H12
CONECT      CAQ    3 CAM  CAR  H13
CONECT      CAR    3 CAQ  CAP  H14
CONECT      CAP    3 CAR  OBE  CAO
CONECT      OBE    2 CAP  H15
CONECT      CAO    3 NAN  CAP  CAS
CONECT      CAS    3 CAO  OAU  NAT
CONECT      OAU    1 CAS
CONECT      NAT    3 CAS  CAX  H16
CONECT      CAX    3 NAT  CAY  CAW
CONECT      CAY    3 CAX  CAZ  H17
CONECT      CAZ    3 CAY  CBA  H18
CONECT      CAW    3 CAX  CAV  H19
CONECT      CAV    3 CAW  CBA  H20
CONECT      CBA    3 CAZ  CAV  CBB
CONECT      CBB    4 CBA  NBC  H21  H22
CONECT      NBC    3 CBB  H23  H24
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CAM
CONECT      H13    1 CAQ
CONECT      H14    1 CAR
CONECT      H15    1 OBE
CONECT      H16    1 NAT
CONECT      H17    1 CAY
CONECT      H18    1 CAZ
CONECT      H19    1 CAW
CONECT      H20    1 CAV
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 NBC
CONECT      H24    1 NBC
END   
HET    0HM             55
HETNAM     0HM 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-im
HETNAM   2 0HM idazol-2-yl)methyl]-3-hydroxypyridinium
FORMUL      0HM    C24 H24 N5 O2 1+

RESIDUE   0HN     18
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAJ
CONECT      OAB    2 CAI  H1
CONECT      CAJ    3 CAI  CAE  CAC
CONECT      CAE    3 CAJ  CAL  H2
CONECT      CAL    3 CAE  OAH  CAK
CONECT      OAH    2 CAL  CAF
CONECT      CAF    4 OAH  OAG  H3   H6
CONECT      OAG    2 CAF  CAK
CONECT      CAK    3 CAL  OAG  CAD
CONECT      CAD    3 CAK  CAC  H4
CONECT      CAC    3 CAJ  CAD  H5
CONECT      H1     1 OAB
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAF
END   
HET    0HN             18
HETSYN     0HN benzo[d][1,3]dioxole-5-carboxylic acid
HETNAM     0HN 1,3-benzodioxole-5-carboxylic acid
FORMUL      0HN    C8 H6 O4

RESIDUE   0HO     16
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAJ
CONECT      OAB    2 CAI  H1
CONECT      CAJ    3 CAI  CAE  CAC
CONECT      CAE    3 CAJ  CAL  H2
CONECT      CAL    3 CAE  NAG  CAK
CONECT      NAG    2 CAL  SAH
CONECT      SAH    2 NAG  NAF
CONECT      NAF    2 SAH  CAK
CONECT      CAK    3 CAL  NAF  CAD
CONECT      CAD    3 CAK  CAC  H3
CONECT      CAC    3 CAJ  CAD  H4
CONECT      H1     1 OAB
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAC
END   
HET    0HO             16
HETNAM     0HO 2,1,3-benzothiadiazole-5-carboxylic acid
FORMUL      0HO    C7 H4 N2 O2 S1

RESIDUE   0HP     48
CONECT      C02    3 C04  N01  N03
CONECT      C04    3 C02  C05  S22
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C23
CONECT      C07    3 C06  C08  S22
CONECT      C08    4 C07  N09 H081 H082
CONECT      C10    3 C12  N09  O11
CONECT      C12    4 C10  C13 H122 H121
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  N19 H181
CONECT      C20    3 C16  C21 H201
CONECT      C21    3 C13  C20 H211
CONECT      C23    3 C06  C24  C28
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C23  C27 H281
CONECT      N01    3 C02 H012 H011
CONECT      N03    2 C02 H031
CONECT      N09    3 C08  C10 H091
CONECT      N19    3 C15  C18 H191
CONECT      O11    1 C10
CONECT      S22    2 C04  C07
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H012    1 N01
CONECT     H031    1 N03
CONECT     H091    1 N09
CONECT     H191    1 N19
CONECT     H011    1 N01
END   
HET    0HP             48
HETNAM     0HP ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2
HETNAM   2 0HP -(1~{H}-indol-6-yl)ethanamide
FORMUL      0HP    C22 H20 N4 O S

RESIDUE   0HQ      5
CONECT      C1     3 N1   H1   H2
CONECT      N1     2 C1   N2
CONECT      N2     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C1
END   
HET    0HQ              5
HETSYN     0HQ DIAZOMETHYL GROUP
HETNAM     0HQ diazomethane
FORMUL      0HQ    C1 H2 N2

RESIDUE   0HT     85
CONECT      O      2 C    H47
CONECT      C      4 O    CZ   CA   H48
CONECT      CZ     4 C    N1   HZA  HZB
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      N1     3 CZ   CA1  H
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  CG2  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C1   CA2  H1
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG11 CG21  HB2
CONECT     CG11    4 CB2 CD11 HG14 HG15
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT     CD11    4CG11 HD11 HD12 HD13
CONECT      N3     3 C2   CA3  HN2
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   OXT
CONECT      CB3    4 CA3  CG3 HBC1 HBC2
CONECT      CG3    3 CB3 CD12 CD21
CONECT     CD12    3 CG3  CE1 HD14
CONECT     CD21    3 CG3  CE2 HD21
CONECT      CE1    3CD12  CZ1  HE1
CONECT      CE2    3CD21  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ
CONECT      O3     1 C3
CONECT      CM     4 OXT HMC1 HMC2 HMC3
CONECT      OXT    2 C3   CM
CONECT      HZA    1 CZ
CONECT      HZB    1 CZ
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT      HN2    1 N3
CONECT      HA3    1 CA3
CONECT     HBC1    1 CB3
CONECT     HBC2    1 CB3
CONECT     HD14    1CD12
CONECT     HD21    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ1
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H47    1 O
CONECT      H48    1 C
END   
HET    0HT             85
HETNAM     0HT methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-va
HETNAM   2 0HT lyl-L-isoleucyl-L-phenylalaninate
FORMUL      0HT    C28 H48 N4 O5

RESIDUE   0HV     35
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C18
CONECT      N07    3 C04  C08  H5
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  N21
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C08  C12  C17
CONECT      C14    3 C12  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C13  C16  H11
CONECT      C18    3 C06  O19  O20
CONECT      O19    2 C18  H12
CONECT      O20    1 C18
CONECT      N21    3 C11  O22  O23
CONECT      O22    1 N21
CONECT      O23    1 N21
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 N07
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 O19
END   
HET    0HV             35
HETNAM     0HV 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
FORMUL      0HV    C17 H12 N2 O4

RESIDUE   0HW     52
CONECT      C11    4 C21  O5   H11  H12
CONECT      C21    4 C11  H21  H22  H23
CONECT      O5     2 C11  C1
CONECT      O1     1 C1
CONECT      C1     3 O5   O1   C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C3
CONECT      C3     4 C2   O2   C4   H31
CONECT      C4     3 C3   O4   N
CONECT      O4     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   OXT
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      OXT    2 C5   HXT
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    0HW             52
HETSYN     0HW CA030
HETNAM     0HW N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L
HETNAM   2 0HW -proline
FORMUL      0HW    C17 H26 N2 O7

RESIDUE   0HX     41
CONECT      C14    4 C15  C13 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C5     3 C6   C4   O5
CONECT      C6     3 C5   O6B  O6A
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C2   C4   O3   H3
CONECT      C7     3 C8   N2   O6
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      C13    4 C14  C12  O1   H13
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C13  C11 H121 H122
CONECT      O1     2 C1   C13
CONECT      O5     2 C1   C5
CONECT      O6B    2 C6  HO6B
CONECT      O6A    1 C6
CONECT      O3     2 C3   HO3
CONECT      O6     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO6B    1 O6B
CONECT      HO3    1 O3
END   
HET    0HX             41
HETSYN     0HX pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-h
HETSYN   2 0HX ex-4-enopyranosiduronic acid; pentan-3-yl 2-acetamido-2
HETSYN   3 0HX ,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; penta
HETSYN   4 0HX n-3-yl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduron
HETSYN   5 0HX ic acid; pentan-3-yl 2-acetamido-2,4-dideoxy-threo-hex-
HETSYN   6 0HX 4-enosiduronic acid
HETNAM     0HX pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4
HETNAM   2 0HX -enopyranosiduronic acid
FORMUL      0HX    C13 H21 N1 O6

RESIDUE   0HY     33
CONECT      O1     1 C2
CONECT      N1     3 C9   H1   H2
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 O1   C1   N5
CONECT      N2     2 C6   C9
CONECT      C3     3 C8   O2   O3
CONECT      N3     2 C4   N4
CONECT      C4     3 N3   C7   C11
CONECT      C5     4 O3   H3   H4   H5
CONECT      C6     3 C1   N2   N4
CONECT      C7     3 C1   C4   O4
CONECT      C8     4 C3   C11  H6   H7
CONECT      N4     3 N3   C6   H14
CONECT      C9     3 N1   N2   N5
CONECT      C10    4 C11  H8   H9   H10
CONECT      N5     3 C2   C9   H11
CONECT      O2     1 C3
CONECT      O3     2 C3   C5
CONECT      C11    4 C4   C8   C10  H12
CONECT      O4     1 C7
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N5
CONECT      H12    1 C11
CONECT      H14    1 N4
END   
HET    0HY             33
HETNAM     0HY methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyri
HETNAM   2 0HY mido[4,5-c]pyridazin-3-yl)butanoate
FORMUL      0HY    C11 H13 N5 O4

RESIDUE   0HZ     38
CONECT      N      3 CA   CD   C1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 N    CA1  O1
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE  HD21 HD31
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    0HZ             38
HETSYN     0HZ CI-4; [cyclo-(l-Arg-d-Pro)]
HETNAM     0HZ amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyra
HETNAM   2 0HZ zin-3-yl]propyl}amino)methaniminium
FORMUL      0HZ    C11 H20 N5 O2 1+

RESIDUE   0I0     78
CONECT      C13    3 C12  C14  N16
CONECT      C15    3 C21  C9   C14
CONECT      C17    3 N16  N18  O24
CONECT      C21    4 C15  H1   H2   H3
CONECT      C22    4 N16  H4   H5   H6
CONECT      C26    3 C25  N27  O28
CONECT      C1     4 C2   C6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   C5   O20
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      C8     3 C5   C9   O10
CONECT      C9     3 C15  C8   C11
CONECT      C11    3 C9   C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  C19
CONECT      C19    3 C14  N18  O23
CONECT      C25    4 C26  N18  H17  H18
CONECT      C29    4 C30  N27  H19  H20
CONECT      C30    4 C29  O31  H21  H22
CONECT      C32    3 C33  C37  O31
CONECT      C33    3 C32  C34  C42
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  C41
CONECT      C36    3 C35  C37  H23
CONECT      C37    3 C32  C36  H24
CONECT      C38    3 C34  C39  C44
CONECT      C39    3 C38  C40  C47
CONECT      C40    3 C39  C41  H25
CONECT      C41    3 C35  C40  H26
CONECT      C42    3 C33  C43  H27
CONECT      C43    3 C42  C44  H28
CONECT      C44    3 C38  C43  C45
CONECT      C45    3 C44  C46  H29
CONECT      C46    3 C45  C47  H30
CONECT      C47    3 C39  C46  H31
CONECT      N16    3 C13  C17  C22
CONECT      N18    3 C17  C19  C25
CONECT      N27    3 C26  C29  H32
CONECT      O7     2 C6   H33
CONECT      O10    1 C8
CONECT      O20    1 C4
CONECT      O23    1 C19
CONECT      O24    1 C17
CONECT      O28    1 C26
CONECT      O31    2 C30  C32
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C40
CONECT      H26    1 C41
CONECT      H27    1 C42
CONECT      H28    1 C43
CONECT      H29    1 C45
CONECT      H30    1 C46
CONECT      H31    1 C47
CONECT      H32    1 N27
CONECT      H33    1 O7
END   
HET    0I0             78
HETNAM     0I0 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-
HETNAM   2 0I0 oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]
HETNAM   3 0I0 -N-(2-pyren-1-yloxyethyl)ethanamide
FORMUL      0I0    C37 H31 N3 O7

RESIDUE   0I1     46
CONECT      C5     4 C2   N4   H1   H2
CONECT      C6     3 C8   N4   O7
CONECT      C8     4 C6   C13  C9   H3
CONECT      C10    4 C9   N11  H4   H5
CONECT      C13    4 C8   C12  H6   H7
CONECT      C15    3 C14  N16  H8
CONECT      C17    3 N16  N18  H9
CONECT      C20    3 C21  C26  C19
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C26    3 C20  C25  H12
CONECT      F1     1 C2
CONECT      C2     4 C5   F1   C3   H13
CONECT      C3     4 C2   N4   H14  H15
CONECT      N4     3 C5   C6   C3
CONECT      O7     1 C6
CONECT      C9     4 C8   C10  H16  H17
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 C13  N11  H18  H19
CONECT      C14    3 C15  N11  C19
CONECT      N16    2 C15  C17
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  C14  N18
CONECT      C23    3 C22  F24  C25
CONECT      F24    1 C23
CONECT      C25    3 C26  C23  H20
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C25
END   
HET    0I1             46
HETNAM     0I1 (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-
HETNAM   2 0I1 5-yl]piperidin-4-yl}methanone
FORMUL      0I1    C19 H20 F2 N4 O

RESIDUE   0I2     48
CONECT      C02    3 C04  N01  N03
CONECT      C04    3 C02  C05  S19
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C20
CONECT      C07    3 C06  C08  S19
CONECT      C08    4 C07  N09 H082 H081
CONECT      C10    3 C12  N09  O11
CONECT      C12    4 C10  C13  C18 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  O16 H151 H152
CONECT      C17    4 C18  O16 H172 H171
CONECT      C18    4 C12  C17 H181 H182
CONECT      C20    3 C06  C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      N01    3 C02 H012 H011
CONECT      N03    2 C02 H031
CONECT      N09    3 C08  C10 H091
CONECT      O11    1 C10
CONECT      O16    2 C15  C17
CONECT      S19    2 C04  C07
CONECT     H051    1 C05
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H012    1 N01
CONECT     H031    1 N03
CONECT     H091    1 N09
CONECT     H011    1 N01
END   
HET    0I2             48
HETNAM     0I2 (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)m
HETNAM   2 0I2 ethyl]oxepane-4-carboxamide
FORMUL      0I2    C19 H23 N3 O2 S

RESIDUE   0I3     62
CONECT      CAA    4 CAE  CAI  CAV  CBA
CONECT      CAB    4 CAU  H1   H2   H3
CONECT      CAC    4 CAH  CAU  H4   H5
CONECT      CAD    4 CAE  CAK  CAN  OAZ
CONECT      CAE    4 CAA  CAD  CAF  H6
CONECT      CAF    4 CAE  CAG  H7   H8
CONECT      CAG    4 CAF  CAH  H9   H10
CONECT      CAH    4 CAC  CAG  CAI  CAO
CONECT      CAI    4 CAA  CAH  CAQ  H11
CONECT      CAK    4 CAD  H12  H13  H14
CONECT      CAL    3 CAP  CAU  OAM
CONECT      CAN    4 CAD  H15  H16  H17
CONECT      CAO    4 CAH  CAP  CAS  CBB
CONECT      CAP    4 CAL  CAO  CAQ  CAR
CONECT      CAQ    4 CAI  CAP  H18  H19
CONECT      CAR    4 CAP  H20  H21  H22
CONECT      CAS    4 CAO  CAT  CBC  H23
CONECT      CAT    4 CAS  CAU  H24  H25
CONECT      CAU    4 CAB  CAC  CAL  CAT
CONECT      CAV    3 CAA  CAW  H26
CONECT      CAW    3 CAV  CAX  H27
CONECT      CAX    3 CAW  OAY  OAZ
CONECT      CBA    4 CAA  H28  H29  H30
CONECT      CBB    4 CAO  OAJ  H31  H32
CONECT      CBC    3 CAS  OAJ  OBD
CONECT      OAJ    2 CBB  CBC
CONECT      OAM    1 CAL
CONECT      OAY    1 CAX
CONECT      OAZ    2 CAD  CAX
CONECT      OBD    1 CBC
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAI
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAS
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAV
CONECT      H27    1 CAW
CONECT      H28    1 CBA
CONECT      H29    1 CBA
CONECT      H30    1 CBA
CONECT      H31    1 CBB
CONECT      H32    1 CBB
END   
HET    0I3             62
HETNAM     0I3 Andilesin C
FORMUL      0I3    C25 H32 O5

RESIDUE   0I5     62
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O2   N1
CONECT      O2     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C1   CA1  H1
CONECT      CA1    4 N1   C4   CB1  HA1
CONECT      C4     3 CA1  O3   CM
CONECT      O3     1 C4
CONECT      CB1    4 CA1  CG1  HB1 HB21
CONECT      CG1    4 CB1  CD   HG1  HG2
CONECT      CD     3 CG1  CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH1
CONECT      CM     4 C4   F1   HM1  HM2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      HG1    1 CG1
CONECT      HG2    1 CG1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH1    1 CH
CONECT      F1     1 CM
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0I5             62
HETSYN     0I5 Morpholino-Leu-homoPhe-FMK
HETNAM     0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morph
HETNAM   2 0I5 olin-4-ylcarbonyl)-L-leucinamide
FORMUL      0I5    C22 H32 F1 N3 O4

RESIDUE   0I6     51
CONECT      C1     4 C    H1   H2   TE
CONECT      O5     1 S
CONECT      O4     1 S
CONECT      S      4 O5   O4   N    C15
CONECT      N      3 S    H4   H5
CONECT      C15    3 S    C14  C16
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C12  H9
CONECT      C12    3 C13  C17  SE
CONECT      SE     2 C12  C11
CONECT      C11    4 SE   C    H10  H11
CONECT      C      4 C1   C11  O    H12
CONECT      O      2 C    H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C
CONECT      H13    1 O
CONECT      TE     2 C1   C2
CONECT      C2     3 TE   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   O2
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C2   C6   H14
CONECT      O1     2 C4   C8
CONECT      O2     2 C5   C9
CONECT      O3     2 C6   C10
CONECT      H3     1 C3
CONECT      H14    1 C7
CONECT      C8     4 O1   H15  H16  H17
CONECT      C9     4 O2   H18  H19  H20
CONECT      C10    4 O3   H21  H22  H23
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C10
END   
HET    0I6             51
HETSYN     0I6 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesul
HETSYN   2 0I6 fonamide
HETNAM     0I6 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-pr
HETNAM   2 0I6 opyl]selanylbenzenesulfonamide
FORMUL      0I6    C18 H23 N O6 S Se Te

RESIDUE   0I7     98
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C20  C14  C16
CONECT      C20    3 C15  N19  O24
CONECT      C21    4 C16  H2   H3   H4
CONECT      C22    4 N17  H5   H6   H7
CONECT      C26    4 C25  N27  H8   H9
CONECT      C28    3 C29  N27  H10
CONECT      B51    4 F52  F53  N43  N50
CONECT      C1     3 C2   C6   H11
CONECT      C2     4 C1   C3   H12  H13
CONECT      C3     4 C2   C4   H14  H15
CONECT      C4     3 C3   C5   O11
CONECT      C5     4 C4   C6   C7   H16
CONECT      C6     3 C1   C5   O10
CONECT      C7     3 C5   C8   O9
CONECT      C8     3 C7   C12  C16
CONECT      C12    3 C13  C8   H17
CONECT      C14    3 C13  C15  N17
CONECT      C16    3 C15  C21  C8
CONECT      C18    3 N17  N19  O23
CONECT      C25    4 C26  N19  H18  H19
CONECT      C29    3 C28  C32  N30
CONECT      C32    4 C29  O33  H20  H21
CONECT      C34    3 C35  C39  O33
CONECT      C35    3 C34  C36  H22
CONECT      C36    3 C35  C37  H23
CONECT      C37    3 C36  C38  C40
CONECT      C38    3 C37  C39  H24
CONECT      C39    3 C34  C38  H25
CONECT      C40    4 C37  C41  C42  H26
CONECT      C41    3 C40  C46  N43
CONECT      C42    3 C40  C47  N50
CONECT      C44    3 C45  C54  N43
CONECT      C45    3 C44  C46  H27
CONECT      C46    3 C41  C45  C55
CONECT      C47    3 C42  C48  C57
CONECT      C48    3 C47  C49  H28
CONECT      C49    3 C48  C56  N50
CONECT      C54    4 C44  H29  H30  H31
CONECT      C55    4 C46  H32  H33  H34
CONECT      C56    4 C49  H35  H36  H37
CONECT      C57    4 C47  H38  H39  H40
CONECT      F52    1 B51
CONECT      F53    1 B51
CONECT      N17    3 C22  C14  C18
CONECT      N19    3 C20  C18  C25
CONECT      N27    3 C26  C28  N31
CONECT      N30    2 C29  N31
CONECT      N31    2 N27  N30
CONECT      N43    3 B51  C41  C44
CONECT      N50    3 B51  C42  C49
CONECT      O9     1 C7
CONECT      O10    2 C6   H41
CONECT      O11    1 C4
CONECT      O23    1 C18
CONECT      O24    1 C20
CONECT      O33    2 C32  C34
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C12
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C45
CONECT      H28    1 C48
CONECT      H29    1 C54
CONECT      H30    1 C54
CONECT      H31    1 C54
CONECT      H32    1 C55
CONECT      H33    1 C55
CONECT      H34    1 C55
CONECT      H35    1 C56
CONECT      H36    1 C56
CONECT      H37    1 C56
CONECT      H38    1 C57
CONECT      H39    1 C57
CONECT      H40    1 C57
CONECT      H41    1 O10
END   
HET    0I7             98
HETNAM     0I7 3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1
HETNAM   2 0I7 ,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,
HETNAM   3 0I7 9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]et
HETNAM   4 0I7 hyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cy
HETNAM   5 0I7 clohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione
FORMUL      0I7    C41 H41 B F2 N7 O6

RESIDUE   0IC     51
CONECT      C7     4 O2   H1   H2   H3
CONECT      C8     3 C6   O3   C10
CONECT      C9     4 O3   H4   H5   H6
CONECT      O1     2 C5   C4
CONECT      C1     4 C    TE   H7   H8
CONECT      O5     1 S
CONECT      C5     4 O1   H9   H10  H11
CONECT      C6     3 C8   C4   O2
CONECT      C4     3 O1   C6   C3
CONECT      O4     1 S
CONECT      C3     3 C4   C2   H12
CONECT      O3     2 C8   C9
CONECT      C2     3 C3   TE   C10
CONECT      S      4 O5   O4   N    C15
CONECT      N      3 S    H13  H14
CONECT      C15    3 S    C14  C16
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C12  H18
CONECT      C12    3 C13  C17  SE
CONECT      SE     2 C12  C11
CONECT      C11    4 SE   C    H19  H20
CONECT      C      4 C1   C11  O    H21
CONECT      O      2 C    H22
CONECT      TE     2 C1   C2
CONECT      C10    3 C8   C2   H23
CONECT      O2     2 C7   C6
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C3
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C
CONECT      H22    1 O
CONECT      H23    1 C10
END   
HET    0IC             51
HETSYN     0IC 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propy
HETSYN   2 0IC l)selanyl)benzenesulfonamide
HETNAM     0IC 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-p
HETNAM   2 0IC ropyl]selanylbenzenesulfonamide
FORMUL      0IC    C18 H23 N O6 S Se Te

RESIDUE   0IE    100
CONECT      O1     1 C2
CONECT      C7     3 C6   C21  C8
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   C20
CONECT      C2     3 O1   C3   C30
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C22
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    4 C18  C24  C28  H11
CONECT      C20    4 C3   O29  H12  H13
CONECT      C21    4 C7   H14  H15  H16
CONECT      C22    4 C12  H17  H18  H19
CONECT      C23    4 C16  H20  H21  H22
CONECT      C24    4 C19  C25  C43  C44
CONECT      C25    4 C24  C26  H23  H24
CONECT      C26    4 C25  C27  O42  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C19  C27  C41
CONECT      C30    4 C2   C31  H27  H28
CONECT      C31    3 C30  C32  C36
CONECT      C32    4 C31  C33  C38  C39
CONECT      C33    4 C32  C34  H29  H30
CONECT      C34    4 C33  C35  O40  H31
CONECT      C35    4 C34  C36  H32  H33
CONECT      C36    3 C31  C35  C37
CONECT      C37    4 C36  H34  H35  H36
CONECT      C38    4 C32  H37  H38  H39
CONECT      C39    4 C32  H40  H41  H42
CONECT      C41    4 C28  H43  H44  H45
CONECT      C43    4 C24  H46  H47  H48
CONECT      C44    4 C24  H49  H50  H51
CONECT      C8     3 C7   C9   H52
CONECT      C9     3 C10  C8   H53
CONECT      O29    2 C20  H54
CONECT      O40    2 C34  H55
CONECT      O42    2 C26  H56
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 C38
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C41
CONECT      H44    1 C41
CONECT      H45    1 C41
CONECT      H46    1 C43
CONECT      H47    1 C43
CONECT      H48    1 C43
CONECT      H49    1 C44
CONECT      H50    1 C44
CONECT      H51    1 C44
CONECT      H52    1 C8
CONECT      H53    1 C9
CONECT      H54    1 O29
CONECT      H55    1 O40
CONECT      H56    1 O42
END   
HET    0IE            100
HETNAM     0IE Siphonaxanthin
FORMUL      0IE    C40 H56 O4

RESIDUE   0IG     47
CONECT      O      1 C
CONECT      C      3 O    C1   N4
CONECT      N      3 C2   C1   C7
CONECT      C5     4 N3   H1   H2   H3
CONECT      C4     3 N2   N3   O1
CONECT      C3     3 N1   C7   N2
CONECT      C2     3 N    N1   H4
CONECT      C1     4 C    N    H5   H6
CONECT      N1     2 C3   C2
CONECT      C10    3 C11  C17  N5
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  N6
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  H10
CONECT      C17    3 C10  S    H11
CONECT      C6     4 N2   H12  H13  H14
CONECT      C7     3 N    C3   C8
CONECT      C8     3 C7   N3   O2
CONECT      C9     3 N4   N5   S
CONECT      N2     3 C4   C3   C6
CONECT      N3     3 C5   C4   C8
CONECT      N4     3 C    C9   H15
CONECT      N5     2 C10  C9
CONECT      N6     2 C14  N7
CONECT      N7     2 N6   N8
CONECT      N8     2 N7   H16
CONECT      O1     1 C4
CONECT      O2     1 C8
CONECT      S      2 C17  C9
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 N4
CONECT      H16    1 N8
END   
HET    0IG             47
HETNAM     0IG ~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]pheny
HETNAM   2 0IG l]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylid
HETNAM   3 0IG ene)purin-7-yl]ethanamide
FORMUL      0IG    C18 H16 N9 O3 S

RESIDUE   0IM     25
CONECT      C03    3 C04  C02  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  N07
CONECT      C08    3 C09  C15  N07
CONECT      C10    3 C09  N11  H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C03  C01  H5
CONECT      C06    3 C05  C01  H6
CONECT      C09    3 C08  C10  C12
CONECT      C12    3 C09  O13  O14
CONECT      C15    4 C08  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      N07    3 C05  C08  N11
CONECT      N11    2 C10  N07
CONECT      O13    2 C12  H7
CONECT      O14    1 C12
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C10
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C06
CONECT      H7     1 O13
END   
HET    0IM             25
HETNAM     0IM 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
FORMUL      0IM    C11 H7 F3 N2 O2

RESIDUE   0IN     30
CONECT      CAE    3 CAF  CAG  CAI
CONECT      CAF    4 CAE  CAJ  HAF HAFA
CONECT      CAG    3 CAE  CAH  OAO
CONECT      CAH    3 CAG  NAK  CAM
CONECT      CAI    3 CAE  CAN  HAI
CONECT      CAJ    3 CAF  CAP  CAR
CONECT      NAK    2 CAH  CAQ
CONECT      NAL    2 CAP  CAS
CONECT      CAM    3 CAH  CAN  CAT
CONECT      CAN    3 CAI  CAM  HAN
CONECT      OAO    2 CAG HOAO
CONECT      CAP    3 CAJ  NAL  HAP
CONECT      CAQ    3 NAK  CAV  HAQ
CONECT      CAR    3 CAJ  CAU  HAR
CONECT      CAS    3 NAL  CAU  HAS
CONECT      CAT    3 CAM  CAV  HAT
CONECT      CAU    3 CAR  CAS  HAU
CONECT      CAV    3 CAQ  CAT  HAV
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT     HOAO    1 OAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    0IN             30
HETNAM     0IN 7-(pyridin-3-ylmethyl)quinolin-8-ol
FORMUL      0IN    C15 H12 N2 O1

RESIDUE   0IP     61
CONECT      CAA    4 CAB  CAF  H1   H2
CONECT      CAB    3 CAA  CAC  OAL
CONECT      CAC    4 CAB  CAD  CAM  CAN
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    4 CAD  CAF  CAJ  CAK
CONECT      CAF    4 CAA  CAE  H3   H4
CONECT      CAG    3 CAD  CAH  OAX
CONECT      CAH    3 CAG  CAI  OAY
CONECT      CAI    4 CAH  CAJ  CAP  CBB
CONECT      CAJ    4 CAE  CAI  CAS  OAO
CONECT      CAK    4 CAE  H5   H6   H7
CONECT      CAM    4 CAC  H8   H9   H10
CONECT      CAN    4 CAC  H11  H12  H13
CONECT      CAP    4 CAI  CAQ  CAT  H14
CONECT      CAQ    4 CAP  CAR  CAW  CBD
CONECT      CAR    3 CAQ  CAS  CAZ
CONECT      CAS    4 CAJ  CAR  H16  H17
CONECT      CAT    3 CAP  OAU  OBE
CONECT      CAV    4 CAW  CBC  OAU  H18
CONECT      CAW    3 CAQ  CAV  OBA
CONECT      CAZ    3 CAR  H19  H20
CONECT      CBB    4 CAI  H22  H23  H24
CONECT      CBC    4 CAV  H25  H26  H27
CONECT      CBD    4 CAQ  H28  H29  H30
CONECT      OAL    1 CAB
CONECT      OAO    2 CAJ  H31
CONECT      OAU    2 CAT  CAV
CONECT      OAX    2 CAG  H32
CONECT      OAY    1 CAH
CONECT      OBA    1 CAW
CONECT      OBE    1 CAT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAP
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAV
CONECT      H19    1 CAZ
CONECT      H20    1 CAZ
CONECT      H22    1 CBB
CONECT      H23    1 CBB
CONECT      H24    1 CBB
CONECT      H25    1 CBC
CONECT      H26    1 CBC
CONECT      H27    1 CBC
CONECT      H28    1 CBD
CONECT      H29    1 CBD
CONECT      H30    1 CBD
CONECT      H31    1 OAO
CONECT      H32    1 OAX
END   
HET    0IP             61
HETNAM     0IP Terretonin C
FORMUL      0IP    C24 H30 O7

RESIDUE   0IT     63
CONECT      C3     4 S    C11  H11  H2A
CONECT      S      4 C3   O2S  O1S  N
CONECT      C11    3 C3   C6   C21
CONECT      C6     3 C11  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C31  H4
CONECT      C31    3 C4   C21  H3
CONECT      C21    3 C11  C31  H21
CONECT      O2S    1 S
CONECT      O1S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   N1   HD1  HD2
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 CD   C    CA1
CONECT      CA1    4 N1   C1   HA2  HA3
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H2
CONECT      CA2    4 N2   C2   CB1  HA1
CONECT      C2     3 CA2  O2   HXT
CONECT      O2     1 C2
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE  HD21 HD31
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      H11    1 C3
CONECT      H2A    1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C31
CONECT      H21    1 C21
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      HXT    1 C2
CONECT      H2     1 N2
CONECT      HA1    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    0IT             63
HETSYN     0IT CVS1578
HETNAM     0IT amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopi
HETNAM   2 0IT peridin-1-yl}acetyl)amino]-5-oxopentyl}amino)methanimin
HETNAM   3 0IT ium
FORMUL      0IT    C20 H31 N6 O5 S1 1+

RESIDUE   0IU     98
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    CA
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      N1     3 C3   CA   CB
CONECT      C3     3 N1   O1   CN
CONECT      O1     1 C3
CONECT      CA     4 C    N1   HA2  HA3
CONECT      CB     4 N1   CG2  CG   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C4     3 O2   CA1  N2
CONECT      O2     1 C4
CONECT      CA1    4 C4   CN   CB1  HA
CONECT      CN     4 C3   CA1  HN2  HN3
CONECT      CB1    4 CA1  CG1  HB1  HB2
CONECT      CG1    3 CB1 CD21  ND1
CONECT     CD21    3 CG1  SE2 HD21
CONECT      SE2    2CD21 CE11
CONECT     CE11    3 SE2  ND1  NZ
CONECT      ND1    2 CG1 CE11
CONECT      NZ     3CE11 HNZ1 HNZ2
CONECT      C11    4 C21  O11  C12 H121
CONECT      C21    4 C11  C31  N2   H2
CONECT      C31    4 C21  C1'  H31  H32
CONECT      C1'    4 C31  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C4   C21 HN22
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C22  O12 H122
CONECT      C22    4 C12  C32 H211 H221
CONECT      C32    4 C22  C41  C5   H3
CONECT      C41    4 C32  H41  H42  H43
CONECT      C5     4 C32  H51  H52  H53
CONECT      O12    2 C12 HO11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA     1 CA1
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT     HD21    1CD21
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT     H121    1 C11
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN22    1 N2
CONECT      HO1    1 O11
CONECT     H122    1 C12
CONECT     H211    1 C22
CONECT     H221    1 C22
CONECT      H3     1 C32
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HO11    1 O12
END   
HET    0IU             98
HETSYN     0IU P2-P3 butanediamide renin inhibitor (1)
HETNAM     0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,
HETNAM   2 0IU 3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N
HETNAM   3 0IU ~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenyl
HETNAM   4 0IU ethyl]butanediamide
FORMUL      0IU    C34 H53 N5 O5 S1

RESIDUE   0IV     69
CONECT      C      4 C1   S    H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C    O1S  O2S  N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    CB   C7   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   N1   HD1  HD2
CONECT      C7     3 CA   O    N1
CONECT      O      1 C7
CONECT      N1     3 CD   C7   CA1
CONECT      CA1    4 N1   C8   HA2  HA3
CONECT      C8     3 CA1  O1   N2
CONECT      O1     1 C8
CONECT      C21    4 C31  C11  H21  H22
CONECT      C31    4 C21  NE   H31  H32
CONECT      N2     3 C8   CA2  HN2
CONECT      CA2    4 N2   C9   CB1  HA1
CONECT      C9     3 CA2  O2   H99
CONECT      O2     1 C9
CONECT      CB1    4 CA2  CG1  HB1 HB21
CONECT      CZ     3 NE   NH1  NH2
CONECT      NE     3 C31  CZ   CD1
CONECT      C11    4 C21  CG1  H11  H12
CONECT      CG1    4 CB1  C11  CD1  HG
CONECT      CD1    4 NE   CG1 HD11 HD21
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      HN2    1 N2
CONECT      HA1    1 CA2
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD21    1 CD1
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      H99    1 C9
END   
HET    0IV             69
HETSYN     0IV CVS1694
HETNAM     0IV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-
HETNAM   2 0IV N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopro
HETNAM   3 0IV pan-2-yl}acetamide
FORMUL      0IV    C23 H34 N6 O5 S1

RESIDUE   0IW     81
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    N
CONECT      O      1 C
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   CM   C5
CONECT      CM     4 N4   HM1  HM2  HM3
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C11    4 C21  S1   H11 H221
CONECT      C21    4 C11  C31 H211  H24
CONECT      C31    4 C21  N2   C4   H3
CONECT      N2     3 C1   C31  HN2
CONECT      C4     4 C31  C51  H41  H42
CONECT      C51    4 C4   C1' H511 H521
CONECT      C1'    3 C51  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C12    3 C22  C61  H1
CONECT      C22    3 C12  C32  H2
CONECT      C32    3 C22  C41  H33
CONECT      C41    3 C32  S1   C52
CONECT      S1     4 C11  C41  O11  O2
CONECT      O11    1 S1
CONECT      O2     1 S1
CONECT      C52    3 C41  C61  H5
CONECT      C61    3 C12  C52  H6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C11
CONECT     H221    1 C11
CONECT     H211    1 C21
CONECT      H24    1 C21
CONECT      H3     1 C31
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H511    1 C51
CONECT     H521    1 C51
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 C12
CONECT      H2     1 C22
CONECT      H33    1 C32
CONECT      H5     1 C52
CONECT      H6     1 C61
END   
HET    0IW             81
HETSYN     0IW APC-3316, bound form; 4-Methylpiperazine-1-carboxylic a
HETSYN   2 0IW cid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-
HETSYN   3 0IW 2-phenylethyl]amide, bound form
HETNAM     0IW Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phe
HETNAM   2 0IW nyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
FORMUL      0IW    C32 H40 N4 O4 S1

RESIDUE   0IZ     50
CONECT      N1     3 C4   C5   H1
CONECT      C4     3 N1   O    C3
CONECT      C5     4 N1   C6   C9   H2
CONECT      C6     4 C5   N2   H3   H4
CONECT      C7     4 C8   N2   C9   H5
CONECT      C8     3 C7   O1   O2
CONECT      C10    4 C9   C11  H6   H7
CONECT      O1     1 C8
CONECT      O2     2 C8   H8
CONECT      N2     3 C6   C7   H9
CONECT      C9     4 C5   C7   C10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  B    H14  H15
CONECT      B      4 C12  O5   O4   O3
CONECT      O5     2 B    H10
CONECT      O4     2 B    H17
CONECT      O3     2 B    H18
CONECT      O      1 C4
CONECT      C3     4 C4   N    C1   H19
CONECT      N      3 C3   H20  H21
CONECT      C1     4 C3   C2   C    H23
CONECT      C2     4 C1   H24  H25  H26
CONECT      C      4 C1   H27  H28  H29
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 O2
CONECT      H9     1 N2
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H17    1 O4
CONECT      H18    1 O3
CONECT      H19    1 C3
CONECT      H20    1 N
CONECT      H21    1 N
CONECT      H23    1 C1
CONECT      H24    1 C2
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H10    1 O5
END   
HET    0IZ             50
HETNAM     0IZ 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-bu
HETNAM   2 0IZ tanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-o
HETNAM   3 0IZ xidanyl-bis(oxidanyl)boron
FORMUL      0IZ    C13 H27 B1 N3 O6 1-

RESIDUE   0J0     57
CONECT      C13    3 C12  N14  H13
CONECT      C15    4 C21  N14  C16  H15
CONECT      C17    4 C18  N22  C16  H17
CONECT      C20    4 C21  C19  N22  H20
CONECT      C21    4 C15  C20  H21 H21A
CONECT      C24    4 N22  H24 H24A H24B
CONECT      C28    3 O29  N02  C27
CONECT      O29    1 C28
CONECT      N02    3 C28  C01  C03
CONECT      C01    4 N02  H01 H01A H01B
CONECT      C27    3 C28  C09  H27
CONECT      C09    3 C27  C08  O10
CONECT      C08    3 C09  C07  C03
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 N02  C08  C04
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C13  C11  N26
CONECT      N26    2 C12  N25
CONECT      N25    2 N26  N14
CONECT      N14    3 C13  C15  N25
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N22    4 C17  C20  C24  C23
CONECT      C23    4 N22  H23 H23A H23B
CONECT      C16    4 C15  C17  H16 H16A
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H27    1 C27
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    0J0             57
HETNAM     0J0 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydro
HETNAM   2 0J0 quinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azon
HETNAM   3 0J0 iabicyclo[3.2.1]octane
FORMUL      0J0    C22 H28 N5 O2 1+

RESIDUE   0J1     97
CONECT      C02    4 C03 H021 H022  H1
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    3 C09  O11  O12
CONECT      C13    4 C14  O12 H131 H132
CONECT      C14    4 C13  C15  O36 H141
CONECT      C15    4 C14  O16 H151 H152
CONECT      C21    4 C22  C34  O20 H211
CONECT      C22    4 C21  C24  O23 H221
CONECT      C24    4 C22  C26  O25 H241
CONECT      C26    4 C24  C28  O27 H261
CONECT      C28    4 C26  C34  O29 H281
CONECT      C34    4 C21  C28  O35 H341
CONECT      C37    3 C39  O36  O38
CONECT      C39    4 C37  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45 H462 H461  H2
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      O16    2 C15  P17
CONECT      O18    1 P17
CONECT      O19    2 P17  H3
CONECT      O20    2 C21  P17
CONECT      O23    2 C22 H231
CONECT      O25    2 C24 H251
CONECT      O27    2 C26 H271
CONECT      O29    2 C28  P30
CONECT      O31    2 P30  H4
CONECT      O32    2 P30  H5
CONECT      O33    1 P30
CONECT      O35    2 C34 H351
CONECT      O36    2 C14  C37
CONECT      O38    1 C37
CONECT      P17    4 O16  O18  O19  O20
CONECT      P30    4 O29  O31  O32  O33
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H1     1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H341    1 C34
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H2     1 C46
xxCONECT      H3     1 O19
CONECT     H231    1 O23
CONECT     H251    1 O25
CONECT     H271    1 O27
xxCONECT      H4     1 O31
xxCONECT      H5     1 O32
CONECT     H351    1 O35
END   
HET    0J1             97
HETNAM     0J1 (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetra
HETNAM   2 0J1 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p
HETNAM   3 0J1 ropane-1,2-diyl dinonanoate
FORMUL      0J1    C27 H52 O16 P2

RESIDUE   0J2     30
CONECT      C1     4 C3   C4   H1   H2
CONECT      C2     4 C4   H3   H4   H5
CONECT      C3     3 C1   O1   O2
CONECT      O1     2 C3   H6
CONECT      O2     1 C3
CONECT      N1     2 N2   C8
CONECT      N2     3 N1   C7   H11
CONECT      O3     1 C5
CONECT      C4     4 C1   C2   C8   H7
CONECT      N3     3 C10  H8   H9
CONECT      C5     3 O3   C6   N4
CONECT      C6     3 C5   C7   C9
CONECT      N4     3 C5   C10  H10
CONECT      C7     3 N2   C6   N5
CONECT      C8     3 N1   C4   C9
CONECT      C9     3 C6   C8   O4
CONECT      N5     2 C7   C10
CONECT      O4     1 C9
CONECT      C10    3 N3   N4   N5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 O1
CONECT      H7     1 C4
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 N4
CONECT      H11    1 N2
END   
HET    0J2             30
HETNAM     0J2 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,
HETNAM   2 0J2 5-c]pyridazin-3-yl)butanoic acid
FORMUL      0J2    C10 H11 N5 O4

RESIDUE   0J3     54
CONECT      CAQ    4 CAO  NBE  H1   H2
CONECT      CAO    4 CAQ  NBD  H3   H4
CONECT      NBD    3 CAO  CAA  CAP
CONECT      CAA    4 NBD  H6   H7   H8
CONECT      CAP    4 NBD  CAR  H9   H10
CONECT      CAR    4 CAP  NBE  H11  H12
CONECT      NBE    3 CAQ  CAR  CAX
CONECT      CAX    3 NBE  CAM  CAJ
CONECT      CAM    3 CAX  CBB  H13
CONECT      CBB    3 CAM  CBA  CAZ
CONECT      CAJ    3 CAX  NAT  H14
CONECT      NAT    2 CAJ  CBA
CONECT      CBA    3 CBB  NAT  CAN
CONECT      CAN    3 CBA  CAY  H15
CONECT      CAY    3 CAN  CBF  CAL
CONECT      CBF    4 CAY  FAE  FAF  FAD
CONECT      FAE    1 CBF
CONECT      FAF    1 CBF
CONECT      FAD    1 CBF
CONECT      CAL    3 CAY  CAZ  H16
CONECT      CAZ    3 CBB  CAL  NAU
CONECT      NAU    3 CAZ  CAS  H17
CONECT      CAS    4 NAU  CAV  H18  H19
CONECT      CAV    3 CAS  CAK  CAH
CONECT      CAK    3 CAV  CAW  H20
CONECT      CAH    3 CAV  CAG  H21
CONECT      CAG    3 CAH  CAI  H22
CONECT      CAI    3 CAG  CAW  H23
CONECT      CAW    3 CAK  CAI  NBC
CONECT      NBC    3 CAW  OAC  OAB
CONECT      OAC    1 NBC
CONECT      OAB    1 NBC
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAN
CONECT      H16    1 CAL
CONECT      H17    1 NAU
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAG
CONECT      H23    1 CAI
END   
HET    0J3             54
HETNAM     0J3 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluo
HETNAM   2 0J3 romethyl)quinolin-5-amine
FORMUL      0J3    C22 H22 F3 N5 O2

RESIDUE   0J4     27
CONECT      O1     1 C4
CONECT      C4     3 O1   N1   C3
CONECT      N1     3 C4   C1   H4
CONECT      C1     3 N1   N5   N2
CONECT      N5     3 C1   H1   H2
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   N3
CONECT      C3     3 C4   C2   C6
CONECT      C6     3 C3   O2   C5
CONECT      O2     1 C6
CONECT      N3     3 C2   N4   H3
CONECT      N4     2 N3   C5
CONECT      C5     3 C6   N4   C7
CONECT      C7     4 C5   C10  C8   H5
CONECT      C10    4 C7   H6   H7   H8
CONECT      C8     3 C7   O4   O3
CONECT      O4     2 C8   H9
CONECT      O3     1 C8
CONECT      H1     1 N5
CONECT      H2     1 N5
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 O4
CONECT      H4     1 N1
CONECT      H3     1 N3
END   
HET    0J4             27
HETNAM     0J4 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,
HETNAM   2 0J4 5-c]pyridazin-3-yl)propanoic acid
FORMUL      0J4    C9 H9 N5 O4

RESIDUE   0J5     24
CONECT      O4     2 C8   H1
CONECT      C8     3 O4   O3   C7
CONECT      O3     1 C8
CONECT      C7     4 C8   C5   H2   H3
CONECT      C5     3 C7   C6   N4
CONECT      C6     3 C5   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   O1   N1
CONECT      O1     1 C4
CONECT      N4     2 C5   N3
CONECT      N3     3 N4   C2   H4
CONECT      C2     3 C3   N3   N2
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N5   N1
CONECT      N5     3 C1   H5   H6
CONECT      N1     3 C4   C1   H7
CONECT      H1     1 O4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H7     1 N1
CONECT      H4     1 N3
END   
HET    0J5             24
HETNAM     0J5 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyr
HETNAM   2 0J5 idazin-3-yl)acetic acid
FORMUL      0J5    C8 H7 N5 O4

RESIDUE   0J6     34
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H1
CONECT      C19    3 C20  C23  C18
CONECT      C23    3 C19  N22  H2
CONECT      N22    3 C23  N21  H3
CONECT      N21    2 N22  C18
CONECT      C18    3 C19  N21  C17
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      N12    3 C13  C8   H6
CONECT      C8     3 N12  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C6   H10
CONECT      C6     3 C7   C11  C2
CONECT      C2     3 C6   N3   N1
CONECT      N3     3 C2   N4   H11
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N1
CONECT      N1     2 C2   N5
CONECT      H1     1 C20
CONECT      H2     1 C23
CONECT      H3     1 N22
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 N12
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 N3
END   
HET    0J6             34
HETNAM     0J6 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamid
HETNAM   2 0J6 e
FORMUL      0J6    C15 H11 N7 O1

RESIDUE   0J7     39
CONECT      O26    1 C13
CONECT      C13    3 O26  N12  C14
CONECT      N12    3 C13  C8   H1
CONECT      C8     3 N12  C7   C9
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   N4   N1
CONECT      N4     3 C5   N3   H6
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   N1
CONECT      N1     2 C5   N2
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C16  H9
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C14  C16  H10
CONECT      C20    3 C16  N25  N21
CONECT      N25    2 C20  C24
CONECT      C24    3 N25  C23  H11
CONECT      C23    3 C24  C22  H12
CONECT      C22    3 C23  N21  H13
CONECT      N21    2 C20  C22
CONECT      H1     1 N12
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N4
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C15
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C22
END   
HET    0J7             39
HETNAM     0J7 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzam
HETNAM   2 0J7 ide
FORMUL      0J7    C18 H13 N7 O1

RESIDUE   0J8     57
CONECT      C4     3 C5   N3   NAS
CONECT      C5     3 C4   C6   CAL
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAP    4 CAN  CBG  H1   H2
CONECT      CAN    4 CAP  NAW  H3   H4
CONECT      NAW    3 CAN  CAO  H5
CONECT      CAO    4 NAW  CAQ  H7   H8
CONECT      CAQ    4 CAO  CBG  H9   H10
CONECT      CBG    4 CAP  CAQ  NBI  H11
CONECT      NBI    3 CBG  CAM  NAT
CONECT      CAM    3 NBI  CBA  H12
CONECT      NAT    2 NBI  CAJ
CONECT      CAJ    3 NAT  CBA  H13
CONECT      CBA    3 CAM  CAJ  CAZ
CONECT      CAZ    3 CBA  CAL  CAI
CONECT      CAL    3 C5   CAZ  H14
CONECT      CAI    3 CAZ  NAS  H15
CONECT      NAS    2 C4   CAI
CONECT      C2     3 N1   N3   CBJ
CONECT      CBJ    4 C2   FAD  FAE  FAC
CONECT      FAD    1 CBJ
CONECT      FAE    1 CBJ
CONECT      FAC    1 CBJ
CONECT      NAX    3 C6   CAR  H16
CONECT      CAR    4 NAX  CAY  H17  H18
CONECT      CAY    3 CAR  CAK  CAG
CONECT      CAK    3 CAY  CBB  H19
CONECT      CAG    3 CAY  CAF  H20
CONECT      CAF    3 CAG  CAH  H21
CONECT      CAH    3 CAF  CBB  H22
CONECT      CBB    3 CAK  CAH  NBH
CONECT      NBH    3 CBB  OAB  OAA
CONECT      OAB    1 NBH
CONECT      OAA    1 NBH
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 NAW
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CBG
CONECT      H12    1 CAM
CONECT      H13    1 CAJ
CONECT      H14    1 CAL
CONECT      H15    1 CAI
CONECT      H16    1 NAX
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAK
CONECT      H20    1 CAG
CONECT      H21    1 CAF
CONECT      H22    1 CAH
END   
HET    0J8             57
HETNAM     0J8 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl
HETNAM   2 0J8 ]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
FORMUL      0J8    C23 H21 F3 N8 O2

RESIDUE   0J9     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAW
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAX  H2   H3   H4
CONECT      CAB    4 CAX  H5   H6   H7
CONECT      CAC    4 CAX  H8   H9   H10
CONECT      NAD    3 C6   H11  H12
CONECT      CAE    3 CAF  CAJ  H13
CONECT      CAF    3 CAE  CAL  H14
CONECT      CAI    3 CAQ  CAG  H15
CONECT      CAJ    3 CAE  CAS  H16
CONECT      CAK    3 CAS  CAG  H17
CONECT      CAL    3 CAF  CAT  H18
CONECT      NAO    2 CAR  NAW
CONECT      CAQ    3 CAI  CAR  CAT
CONECT      CAR    3 C5   NAO  CAQ
CONECT      CAS    3 CAJ  CAK  CAT
CONECT      CAT    3 CAL  CAQ  CAS
CONECT      NAW    3 C4   NAO  CAX
CONECT      CAX    4 CAA  CAB  CAC  NAW
CONECT      CAG    3 CAI  CAK  H19
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 NAD
CONECT      H12    1 NAD
CONECT      H13    1 CAE
CONECT      H14    1 CAF
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAG
END   
HET    0J9             43
HETNAM     0J9 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyri
HETNAM   2 0J9 midin-4-amine
FORMUL      0J9    C19 H19 N5

RESIDUE   0JA     57
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C23
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   O6   C22
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   N21
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  C20
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  S19
CONECT      N13    3 C12  C14  H5
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17  C18  H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    4 C16  C17  H9   H10
CONECT      S19    2 C12  C20
CONECT      C20    3 C10  S19  N21
CONECT      N21    2 C7   C20
CONECT      C22    3 C5   C23  H11
CONECT      C23    3 C2   C22  N24
CONECT      N24    3 C23  C25  H12
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C28  C30  H14
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C27  C31  CL3
CONECT      CL3    1 C32
CONECT      C34    4 C31  C35  C36  C37
CONECT      C35    4 C34  C36  H16  H17
CONECT      C36    4 C34  C35  H18  H19
CONECT      C37    2 C34  N38
CONECT      N38    1 C37
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 N24
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C36
CONECT      H19    1 C36
END   
HET    0JA             57
HETNAM     0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylc
HETNAM   2 0JA arbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-f
HETNAM   3 0JA luorophenyl]benzamide
FORMUL      0JA    C27 H19 Cl1 F1 N5 O3 S1

RESIDUE   0JB     34
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  N21  C19
CONECT      N21    3 C20  C22  H1
CONECT      C22    3 N21  N23  H2
CONECT      N23    2 C22  C19
CONECT      C19    3 C20  N23  C18
CONECT      C18    3 C19  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      N12    3 C13  C8   H7
CONECT      C8     3 N12  C7   C9
CONECT      C7     3 C8   C6   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  C2
CONECT      C2     3 C6   N3   N1
CONECT      N3     3 C2   N4   H12
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N1
CONECT      N1     2 C2   N5
CONECT      H1     1 N21
CONECT      H2     1 C22
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 N12
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 N3
END   
HET    0JB             34
HETNAM     0JB N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carbo
HETNAM   2 0JB xamide
FORMUL      0JB    C15 H11 N7 O1

RESIDUE   0JC     28
CONECT      PT1    4 N1   N2   I1   I2
CONECT      N1     4 PT1  C1   H1   H14
CONECT      N2     4 PT1  C2   H2   H16
CONECT      C1     4 N1   C2   H3   H4
CONECT      C2     4 N2   C1   H5   H6
CONECT      I1     2 PT1  PT2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H1     1 N1
CONECT      H14    1 N1
CONECT      H2     1 N2
CONECT      H16    1 N2
CONECT      I2     2 PT1  PT2
CONECT      PT2    4 I1   I2   N3   N4
CONECT      N3     4 PT2  C8   H9   H10
CONECT      N4     4 PT2  C9   H11  H12
CONECT      C8     4 N3   C9   H51  H7
CONECT      C9     4 N4   C8   H61  H8
CONECT      H51    1 C8
CONECT      H61    1 C9
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H11    1 N4
CONECT      H12    1 N4
END   
HET    0JC             28
HETNAM     0JC Di-mu-iodobis(ethylenediamine)diplatinum(II)
FORMUL      0JC    C4 H16 I2 N4 Pt2 2+

RESIDUE   0JD     21
CONECT      OAA    2 CAJ  H1
CONECT      CAJ    3 OAA  OAB  CAM
CONECT      OAB    1 CAJ
CONECT      CAM    4 CAJ  OAI  CAG  H2
CONECT      OAI    2 CAM  CAL
CONECT      CAL    3 OAI  CAF  CAK
CONECT      CAF    3 CAL  CAD  H3
CONECT      CAD    3 CAF  CAC  H4
CONECT      CAC    3 CAD  CAE  H5
CONECT      CAE    3 CAC  CAK  H6
CONECT      CAK    3 CAL  CAE  OAH
CONECT      OAH    2 CAK  CAG
CONECT      CAG    4 CAM  OAH  H7   H8
CONECT      H1     1 OAA
CONECT      H2     1 CAM
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAG
END   
HET    0JD             21
HETNAM     0JD (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
FORMUL      0JD    C9 H8 O4

RESIDUE   0JE     47
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  OAX  H4   H5
CONECT      OAX    2 CAY  CAB
CONECT      CAB    3 OAX  CAC  CAA
CONECT      CAC    3 CAB  CAI  H6
CONECT      CAA    3 CAB  FAW  CAD
CONECT      FAW    1 CAA
CONECT      CAD    3 CAA  CAH  H7
CONECT      CAH    3 CAD  NAG  CAI
CONECT      NAG    3 CAH  CAF  H8
CONECT      CAI    3 CAC  CAH  NAE
CONECT      NAE    2 CAI  CAF
CONECT      CAF    3 NAG  NAE  CAJ
CONECT      CAJ    3 CAF  NAK  CAN
CONECT      NAK    3 CAJ  NAL  H10
CONECT      NAL    2 NAK  CAM
CONECT      CAM    3 NAL  CAN  H11
CONECT      CAN    3 CAJ  CAM  NAO
CONECT      NAO    3 CAN  CAP  H12
CONECT      CAP    3 NAO  OAR  NAQ
CONECT      OAR    1 CAP
CONECT      NAQ    3 CAP  CAU  CAS
CONECT      CAU    4 NAQ  CAV  H13  H14
CONECT      CAV    4 CAU  H15  H16  H17
CONECT      CAS    4 NAQ  CAT  H18  H19
CONECT      CAT    4 CAS  H20  H21  H22
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 NAG
CONECT      H10    1 NAK
CONECT      H11    1 CAM
CONECT      H12    1 NAO
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAT
END   
HET    0JE             47
HETNAM     0JE 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazo
HETNAM   2 0JE l-4-yl]-1,1-diethylurea
FORMUL      0JE    C17 H21 F1 N6 O2

RESIDUE   0JF     69
CONECT      C24    4 O2   H1   H2   H3
CONECT      O2     2 C24  C5
CONECT      C5     3 O2   C6   C4
CONECT      C6     3 C5   C1   H4
CONECT      C4     3 C5   O3   C3
CONECT      O3     2 C4   C25
CONECT      C25    4 O3   H5   H6   H7
CONECT      C3     3 C4   O4   C2
CONECT      O4     2 C3   C26
CONECT      C26    4 O4   H8   H9   H10
CONECT      C2     3 C3   C1   H11
CONECT      C1     3 C6   C2   N5
CONECT      N5     3 C1   C16  H12
CONECT      C16    3 N5   N2   N1
CONECT      N2     2 C16  C13
CONECT      N1     2 C16  C15
CONECT      C15    3 N1   C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 N2   C14  N3
CONECT      N3     3 C13  C19  C18
CONECT      C19    4 N3   C20  H15  H16
CONECT      C18    4 N3   C17  H17  H18
CONECT      C17    4 C18  C21  H19  H20
CONECT      C21    4 C17  C20  H21  H22
CONECT      C20    4 C19  C21  C22  H23
CONECT      C22    3 C20  O1   N4
CONECT      O1     1 C22
CONECT      N4     3 C22  C23  H24
CONECT      C23    4 N4   C7   H25  H26
CONECT      C7     3 C23  C8   C12
CONECT      C8     3 C7   C9   H27
CONECT      C9     3 C8   C10  H28
CONECT      C10    3 C9   C27  C11
CONECT      C27    4 C10  H29  H30  H31
CONECT      C11    3 C10  C12  H32
CONECT      C12    3 C7   C11  H33
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C6
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C2
CONECT      H12    1 N5
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C20
CONECT      H24    1 N4
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C8
CONECT      H28    1 C9
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C11
CONECT      H33    1 C12
END   
HET    0JF             69
HETNAM     0JF (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)a
HETNAM   2 0JF mino]pyrimidin-4-yl}piperidine-3-carboxamide
FORMUL      0JF    C27 H33 N5 O4

RESIDUE   0JG     50
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N29
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  N05  N27
CONECT      N05    3 C04  C06  C10
CONECT      C06    3 N05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    4 C07  O09  H5   H6
CONECT      O09    2 C08  H7
CONECT      C10    3 N05  C11  C19
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C11  C13  C17  H10
CONECT      C13    3 C12  O14  O16
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H11  H12  H13
CONECT      O16    1 C13
CONECT      C17    2 C12  N18
CONECT      N18    1 C17
CONECT      C19    3 C03  C10  C20
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H16  H17  H18
CONECT      C25    3 C23  C26  H19
CONECT      C26    3 C20  C25  H20
CONECT      N27    2 C04  C28
CONECT      C28    3 N27  N29  H21
CONECT      N29    2 C02  C28
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 O09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
END   
HET    0JG             50
HETSYN     0JG (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-
HETSYN   2 0JG pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
HETNAM     0JG methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]
HETNAM   2 0JG -5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-
HETNAM   3 0JG cyanopropanoate
FORMUL      0JG    C21 H21 N5 O3

RESIDUE   0JH     61
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N32
CONECT      C03    3 C02  C04  C22
CONECT      C04    3 C03  N05  N30
CONECT      N05    3 C04  C06  C10
CONECT      C06    4 N05  C07  H3   H4
CONECT      C07    4 C06  C08  H5   H6
CONECT      C08    4 C07  O09  H7   H8
CONECT      O09    2 C08  H9
CONECT      C10    3 N05  C11  C22
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C11  C13  C20  H12
CONECT      C13    3 C12  O14  O19
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C17  C18
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    4 C15  H16  H17  H18
CONECT      C18    4 C15  H19  H20  H21
CONECT      O19    1 C13
CONECT      C20    2 C12  N21
CONECT      N21    1 C20
CONECT      C22    3 C03  C10  C23
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H24  H25  H26
CONECT      C28    3 C26  C29  H27
CONECT      C29    3 C23  C28  H28
CONECT      N30    2 C04  C31
CONECT      C31    3 N30  N32  H29
CONECT      N32    2 C02  C31
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 O09
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C31
END   
HET    0JH             61
HETSYN     0JH (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl
HETSYN   2 0JH -7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, boun
HETSYN   3 0JH d form
HETNAM     0JH tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-met
HETNAM   2 0JH hylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop
HETNAM   3 0JH anoate
FORMUL      0JH    C24 H29 N5 O3

RESIDUE   0JI     24
CONECT      C15    4 C08  H1   H2   H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C01  C05  H8
CONECT      C08    3 C15  C09  N07
CONECT      C09    3 C08  C12  N10
CONECT      C12    3 C09  O13  O14
CONECT      N07    3 C04  C08  N11
CONECT      N10    2 C09  N11
CONECT      N11    2 N07  N10
CONECT      O13    2 C12  H9
CONECT      O14    1 C12
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 O13
END   
HET    0JI             24
HETNAM     0JI 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
FORMUL      0JI    C10 H9 N3 O2

RESIDUE   0JJ     45
CONECT      C7     4 C5   H1   H2   H3
CONECT      C5     3 C7   C6   N2
CONECT      C6     3 C5   C4   H4
CONECT      N2     2 C5   S1
CONECT      S1     2 N2   C4
CONECT      C4     3 C6   S1   C3
CONECT      C3     3 C4   C1   N1
CONECT      C1     3 C3   C2   H5
CONECT      C2     3 C1   C8   H6
CONECT      N1     2 C3   N3
CONECT      N3     3 N1   C8   C9
CONECT      C8     3 C2   N3   N4
CONECT      N4     2 C8   N5
CONECT      N5     2 N4   C9
CONECT      C9     3 N3   N5   C10
CONECT      C10    4 C9   N6   H7   H8
CONECT      N6     3 C10  C11  H9
CONECT      C11    3 N6   C12  C14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  N7   H11
CONECT      N7     2 C13  C15
CONECT      C15    3 N7   C16  C14
CONECT      C16    3 C15  C17  H12
CONECT      C14    3 C11  C15  N8
CONECT      N8     2 C14  C18
CONECT      C18    3 N8   C17  H13
CONECT      C17    3 C16  C18  O1
CONECT      O1     2 C17  C19
CONECT      C19    4 O1   H14  H15  H16
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N6
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
END   
HET    0JJ             45
HETNAM     0JJ 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triaz
HETNAM   2 0JJ olo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-ami
HETNAM   3 0JJ ne
FORMUL      0JJ    C19 H16 N8 O1 S1

RESIDUE   0JK     44
CONECT      C18    3 C17  C13  H1
CONECT      C17    3 C18  C21  C16
CONECT      C21    3 C17  C20  H2
CONECT      C20    3 C21  C19  H3
CONECT      C19    3 C20  N5   H4
CONECT      N5     2 C19  C16
CONECT      C16    3 C17  N5   C15
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C18  C14  C12
CONECT      C12    4 C13  N4   H7   H8
CONECT      N4     3 C12  C10  N3
CONECT      C10    3 N4   C11  C9
CONECT      C11    3 C10  O1   N1
CONECT      O1     1 C11
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   C9
CONECT      C9     3 C10  N2   C8
CONECT      C8     4 C9   C7   H9   H10
CONECT      C7     4 C8   N1   H11  H12
CONECT      N1     3 C11  C7   C4
CONECT      C4     3 N1   C3   C5
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      C5     3 C4   C6   H17
CONECT      H1     1 C18
CONECT      H2     1 C21
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C6
CONECT      H17    1 C5
END   
HET    0JK             44
HETNAM     0JK 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-
HETNAM   2 0JK [1,2,3]triazolo[4,5-c]pyridin-4-one
FORMUL      0JK    C21 H17 N5 O1

RESIDUE   0JL     55
CONECT      CBF    4 CBE  H1   H2   H3
CONECT      CBE    3 CBF  CBB  NBD
CONECT      CBB    3 CBE  CBA  H4
CONECT      NBD    2 CBE  S
CONECT      S      2 NBD  CBA
CONECT      CBA    3 CBB  S    NAZ
CONECT      NAZ    3 CBA  CAT  CAY
CONECT      CAT    3 NAZ  CAS  OBG
CONECT      CAS    3 CAT  CAW  NAR
CONECT      OBG    1 CAT
CONECT      CAY    3 NAZ  CAX  H6
CONECT      CAX    3 CAY  CAW  H7
CONECT      CAW    3 CAS  CAX  NAV
CONECT      NAV    2 CAW  NAU
CONECT      NAU    2 NAV  NAR
CONECT      NAR    3 CAS  NAU  CAP
CONECT      CAP    4 NAR  CAQ  CAO  H8
CONECT      CAQ    4 CAP  H9   H10  H11
CONECT      CAO    3 CAP  CAI  CAN
CONECT      CAI    3 CAO  CAH  H12
CONECT      CAH    3 CAI  CAG  CAL
CONECT      CAG    3 CAH  CAF  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAM    3 CAN  CAL  H15
CONECT      CAL    3 CAH  CAM  NAK
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 NAK  CAF  H16
CONECT      CAF    3 CAG  CAJ  OAE
CONECT      OAE    2 CAF  CAD
CONECT      CAD    4 OAE  CAC  H17  H18
CONECT      CAC    4 CAD  OAB  H19  H20
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB  H21  H22  H23
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBF
CONECT      H4     1 CBB
CONECT      H6     1 CAY
CONECT      H7     1 CAX
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 CAN
CONECT      H15    1 CAM
CONECT      H16    1 CAJ
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
END   
HET    0JL             55
HETNAM     0JL 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3
HETNAM   2 0JL -methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazol
HETNAM   3 0JL o[4,5-c]pyridin-4-one
FORMUL      0JL    C23 H22 N6 O3 S1

RESIDUE   0JM     46
CONECT      O5     2 C16  H1
CONECT      C16    3 O5   O1   C13
CONECT      O1     1 C16
CONECT      C13    4 C16  C12  N2   H2
CONECT      C12    4 C13  C14  C15  S1
CONECT      C14    4 C12  H3   H4   H5
CONECT      C15    4 C12  H6   H7   H8
CONECT      S1     2 C12  C11
CONECT      N2     3 C13  C11  C10
CONECT      C11    4 S1   N2   C9   H10
CONECT      C10    4 N2   O4   C9   H11
CONECT      O4     2 C10  H12
CONECT      C9     4 C11  C10  N1   H13
CONECT      N1     3 C9   C8   H14
CONECT      C8     3 N1   O6   C7
CONECT      O6     1 C8
CONECT      C7     4 C8   C17  C1   H15
CONECT      C17    3 C7   O2   O3
CONECT      O2     2 C17  H16
CONECT      O3     1 C17
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H17
CONECT      C2     3 C1   C3   H18
CONECT      C3     3 C2   C4   H19
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 C6   C4   H21
CONECT      H1     1 O5
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 O4
CONECT      H13    1 C9
CONECT      H14    1 N1
CONECT      H15    1 C7
CONECT      H16    1 O2
CONECT      H17    1 C6
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C5
END   
HET    0JM             46
HETSYN     0JM Carbenicillin
HETNAM     0JM (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-
HETNAM   2 0JM 7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan
HETNAM   3 0JM e-2-carbo xylic acid
FORMUL      0JM    C17 H20 N2 O6 S1

RESIDUE   0JN     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAX
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAY  H2   H3   H4
CONECT      CAB    4 CAY  H5   H6   H7
CONECT      CAE    3 CAF  CAI  H8
CONECT      CAF    3 CAE  CAK  H9
CONECT      CAG    3 CAH  CAJ  H10
CONECT      CAH    3 CAG  CAR  H11
CONECT      CAI    3 CAE  CAT  H12
CONECT      CAJ    3 CAG  CAT  H13
CONECT      CAR    3 CAH  CAM  CAU
CONECT      CAS    3 C5   NAP  CAM
CONECT      CAT    3 CAI  CAJ  CAU
CONECT      NAX    3 C4   CAY  NAP
CONECT      CAY    4 CAA  CAB  NAX  CAC
CONECT      CAC    4 CAY  H14  H15  H16
CONECT      NAP    2 CAS  NAX
CONECT      NAD    3 C6   H17  H18
CONECT      CAM    4 CAR  CAS  H19  H20
CONECT      CAU    3 CAR  CAT  CAK
CONECT      CAK    3 CAF  CAU  H21
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 NAD
CONECT      H18    1 NAD
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAK
END   
HET    0JN             46
HETNAM     0JN 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-
HETNAM   2 0JN d]pyrimidin-4-amine
FORMUL      0JN    C20 H21 N5

RESIDUE   0JO     34
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     3 C    CB   N
CONECT      CB     3 CA   H2   H3
CONECT      N      2 CA   C4A
CONECT      C4A    3 N    C4   H4
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H5
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H6   H7   H8
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H9
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4  H10  H11
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP3  OP1  OP2
CONECT      OP3    1 P
CONECT      OP1    2 P    H12
CONECT      OP2    2 P    H13
CONECT      H1     1 OXT
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 C4A
CONECT      H5     1 O3
CONECT      H6     1 C2A
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 C6
CONECT      H10    1 C5A
CONECT      H11    1 C5A
xxCONECT      H12    1 OP1
xxCONECT      H13    1 OP2
END   
HET    0JO             34
HETNAM     0JO 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr
HETNAM   2 0JO idin-4-yl}methylidene]amino}prop-2-enoic acid
FORMUL      0JO    C11 H13 N2 O7 P1

RESIDUE   0JP     37
CONECT      C17    3 C16  C18  H17
CONECT      C2     3 C3   C1   H2
CONECT      C11    3 C10  N12  H11
CONECT      C7     3 N8   N6   H7
CONECT      C13    3 N12  S14  H13
CONECT      C16    3 C17  C3   C15
CONECT      C3     3 C2   C16  C4
CONECT      C18    3 C17  C1   O19
CONECT      C1     3 C2   C18  O20
CONECT      C9     3 C15  C10  N8
CONECT      C15    3 C16  C9   N6
CONECT      C10    3 C11  C9   S14
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   N6   H52  H51
CONECT      C22    4 O19 H223 H221 H222
CONECT      C21    4 O20 H213 H212 H211
CONECT      N12    2 C11  C13
CONECT      N8     2 C7   C9
CONECT      N6     3 C7   C15  C5
CONECT      O19    2 C18  C22
CONECT      O20    2 C1   C21
CONECT      S14    2 C13  C10
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT     H223    1 C22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
END   
HET    0JP             37
HETNAM     0JP 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5
HETNAM   2 0JP ,1-a]isoquinoline
FORMUL      0JP    C16 H15 N3 O2 S1

RESIDUE   0JQ     61
CONECT      C11    4 O2   H1   H2   H3
CONECT      O2     2 C11  C9
CONECT      C9     3 O2   C5   C6
CONECT      C5     3 C9   C2   H4
CONECT      C6     3 C9   O1   C3
CONECT      O1     2 C6   C10
CONECT      C10    4 O1   H5   H6   H7
CONECT      C3     3 C6   C1   H8
CONECT      C1     3 C3   C2   C4
CONECT      C2     3 C5   C1   N1
CONECT      N1     2 C2   N2
CONECT      N2     2 N1   C7
CONECT      C7     3 N2   C4   H9
CONECT      C4     3 C1   C7   C8
CONECT      C8     3 C4   C12  C15
CONECT      C12    3 C8   C13  H10
CONECT      C13    3 C12  C16  C14
CONECT      C16    4 C13  H11  H12  H13
CONECT      C15    3 C8   N3   H14
CONECT      N3     2 C15  C14
CONECT      C14    3 C13  N3   N4
CONECT      N4     3 C14  C24  C20
CONECT      C24    4 N4   C23  H15  H16
CONECT      C23    4 C24  C22  H17  H18
CONECT      C20    4 N4   C21  H19  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C23  C21  C18  H23
CONECT      C18    4 C22  C17  C19  O3
CONECT      C17    4 C18  H24  H25  H26
CONECT      C19    4 C18  H27  H28  H29
CONECT      O3     2 C18  H30
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C3
CONECT      H9     1 C7
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 O3
END   
HET    0JQ             61
HETNAM     0JQ 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-
HETNAM   2 0JQ yl]piperidin-4-yl}propan-2-ol
FORMUL      0JQ    C24 H30 N4 O3

RESIDUE   0JR     45
CONECT      OAE    1 CAU
CONECT      CAU    3 OAE  CAV  NAR
CONECT      CAV    4 CAU  OAG  CAW  H13
CONECT      OAG    2 CAV  H14
CONECT      CAW    4 CAV  CAB  CAC  CAP
CONECT      CAB    4 CAW  H15  H16  H17
CONECT      CAC    4 CAW  H18  H19  H20
CONECT      CAP    4 CAW  OAS  H21  H22
CONECT      OAS    2 CAP  H23
CONECT      NAR    3 CAU  CAN  H12
CONECT      CAN    4 NAR  CAO  H11  H10
CONECT      CAO    4 CAN  CAT  H8   H9
CONECT      CAT    3 CAO  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      NAQ    3 CAT  CAM  H7
CONECT      CAM    4 NAQ  CAL  H5   H6
CONECT      CAL    3 CAM  C2   C4
CONECT      C2     3 CAL  N1   H4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H3
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 CAL  C5   H1
CONECT      H13    1 CAV
CONECT      H14    1 OAG
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 OAS
CONECT      H12    1 NAR
CONECT      H11    1 CAN
CONECT      H10    1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H7     1 NAQ
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H4     1 C2
CONECT      H3     1 C6
CONECT      H2     1 C5
CONECT      H1     1 C4
END   
HET    0JR             45
HETNAM     0JR (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-
HETNAM   2 0JR ylmethyl)amino]propyl}butanamide
FORMUL      0JR    C15 H23 N3 O4

RESIDUE   0JT     25
CONECT      N22    3 C18  H29  H2
CONECT      C18    4 N22  C19  C17  H30
CONECT      C19    4 C18  C21  C20  H31
CONECT      C21    4 C19  H32  H33  H34
CONECT      C20    4 C19  H35  H36  H37
CONECT      C17    4 C18  C16  H38  H39
CONECT      C16    4 C17  C14  H40  H41
CONECT      C14    3 C16  O15  OXT
CONECT      O15    1 C14
CONECT      H29    1 N22
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C17
CONECT      H39    1 C17
CONECT      H40    1 C16
CONECT      H41    1 C16
CONECT      H2     1 N22
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    0JT             25
HETNAM     0JT (4R)-4-amino-5-methylhexanoic acid
FORMUL      0JT    C7 H15 N1 O2

RESIDUE   0JU     20
CONECT      C      3 NF   CA   H1
CONECT      NF     2 C    H2
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CD   H9   H10
CONECT      CD     3 CG   OE   NE
CONECT      OE     1 CD
CONECT      NE     3 CD   H11  H12
CONECT      H1     1 C
CONECT      H2     1 NF
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 NE
CONECT      H12    1 NE
END   
HET    0JU             20
HETNAM     0JU (4S,5Z)-4-amino-5-iminopentanamide
FORMUL      0JU    C5 H11 N3 O1

RESIDUE   0JV     87
CONECT      O39    2 C40  C2
CONECT      C40    4 O39  H1   H2   H3
CONECT      C2     3 O39  C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  H14  H15  H16
CONECT      C16    4 N11  C17  H17  H18
CONECT      C17    4 C16  O18  C19  H19
CONECT      O18    2 C17  H20
CONECT      C19    4 C17  N20  C32  H21
CONECT      N20    3 C19  C21  H22
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  O27  C30  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H27  H28
CONECT      C29    4 C28  C30  N41  H29
CONECT      C30    4 C26  C29  C31  H30
CONECT      C31    4 C24  C30  H31  H32
CONECT      N41    3 C29  C42  H33
CONECT      C42    3 N41  O43  O44
CONECT      O43    1 C42
CONECT      O44    2 C42  C45
CONECT      C45    4 O44  H34  H35  H36
CONECT      C32    4 C19  C38  H37  H38
CONECT      C33    3 C34  C38  H39
CONECT      C34    3 C33  C35  H40
CONECT      C35    3 C34  C36  H41
CONECT      C36    3 C35  C37  H42
CONECT      C37    3 C36  C38  H43
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C40
CONECT      H2     1 C40
CONECT      H3     1 C40
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 N20
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 N41
CONECT      H34    1 C45
CONECT      H35    1 C45
CONECT      H36    1 C45
CONECT      H37    1 C32
CONECT      H38    1 C32
CONECT      H39    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C37
END   
HET    0JV             87
HETNAM     0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphen
HETNAM   2 0JV yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-
HETNAM   3 0JV butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyc
HETNAM   4 0JV lopenta[b]furan-3-yl]carbamate
FORMUL      0JV    C31 H43 N3 O9 S1

RESIDUE   0JW     25
CONECT      N2     1 C12
CONECT      C12    2 N2   C10
CONECT      C10    3 C12  C11  C9
CONECT      C11    4 C10  O14  N12  H1
CONECT      O14    2 C11  H2
CONECT      N12    3 C11  H3   H4
CONECT      C9     3 C10  C5   H6
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   H8
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C1   C3   O8
CONECT      O8     2 C2   H11
CONECT      H1     1 C11
CONECT      H2     1 O14
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H6     1 C9
CONECT      H7     1 C6
CONECT      H8     1 O7
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 O8
END   
HET    0JW             25
HETNAM     0JW (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxypheny
HETNAM   2 0JW l)prop-2-enenitrile
FORMUL      0JW    C10 H10 N2 O3

RESIDUE   0JX     24
CONECT      O20    1 P17
CONECT      P17    4 O20  O19  O18  O16
CONECT      O19    2 P17  H1
CONECT      O18    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    2 P13  H3
CONECT      O14    1 P13
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    3 C27  C13  H9
CONECT      C13    3 C30  O33  H11
CONECT      O33    2 C13  H12
xxCONECT      H1     1 O19
xxCONECT      H2     1 O18
xxCONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H9     1 C30
CONECT      H11    1 C13
CONECT      H12    1 O33
END   
HET    0JX             24
HETNAM     0JX (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
FORMUL      0JX    C4 H10 O8 P2

RESIDUE   0JY     25
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAI  H6   H7
CONECT      CAI    4 CB   CAB  CAC  CAA
CONECT      CAB    4 CAI  H8   H9   H10
CONECT      CAC    4 CAI  H11  H12  H13
CONECT      CAA    4 CAI  H14  H15  H16
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    0JY             25
HETNAM     0JY 4-methyl-L-leucine
FORMUL      0JY    C7 H15 N1 O2

RESIDUE   0JZ     66
CONECT      SE1    2 C05  C07
CONECT      SE2    2 C12  C14
CONECT      SE3    2 C19  C21
CONECT      C01    3 C02  C21  N22
CONECT      C02    3 C01  N03  O25
CONECT      N03    3 C02  C04 HN03
CONECT      C04    4 N03  C05  C28  H04
CONECT      C05    3 SE1  C04  N24
CONECT      C07    3 SE1  C08  H07
CONECT      C08    3 C07  C09  N24
CONECT      C09    3 C08  N10  O26
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C31  H11
CONECT      C12    3 SE2  C11  N23
CONECT      C14    3 SE2  C15  H14
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  N17  O27
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  C34  H18
CONECT      C19    3 SE3  C18  N22
CONECT      C21    3 SE3  C01  H21
CONECT      N22    2 C01  C19
CONECT      N23    2 C12  C15
CONECT      N24    2 C05  C08
CONECT      O25    1 C02
CONECT      O26    1 C09
CONECT      O27    1 C16
CONECT      C28    4 C04  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C31    4 C11  C32  C33  H31
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C18  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT     HN03    1 N03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    0JZ             66
HETSYN     0JZ cyclic-tris-(R)-valineselenazole; QZ59-RRR
HETNAM     0JZ (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena
HETNAM   2 0JZ -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,
HETNAM   3 0JZ 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,
HETNAM   4 0JZ 9,16-trione
FORMUL      0JZ    C24 H30 N6 O3 Se3

RESIDUE   0K0     52
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   N24
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C1   C8   N9
CONECT      C8     3 C7   N10  H5
CONECT      N10    2 C8   C12
CONECT      C11    3 C12  N9   C13
CONECT      C12    3 N10  C11  N23
CONECT      O14    1 C13
CONECT      C16    4 C17  N15  H6   H7
CONECT      C17    4 C16  C18  C19  H8
CONECT      C18    4 C17  C20  H9   H10
CONECT      C19    4 C17  C21  H11  H12
CONECT      C21    4 C19  N22  H13  H14
CONECT      N22    3 C21  C20  H15
CONECT      O26    1 S25
CONECT      C27    4 S25  H17  H18  H19
CONECT      O28    1 S25
CONECT      S25    4 O26  C27  O28  N24
CONECT      N24    3 C4   S25  H20
CONECT      N9     2 C7   C11
CONECT      N23    3 C12  H21  H22
CONECT      C13    3 C11  O14  N15
CONECT      N15    3 C16  C13  H23
CONECT      C20    4 C18  N22  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N22
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 N24
CONECT      H21    1 N23
CONECT      H22    1 N23
CONECT      H23    1 N15
CONECT      H24    1 C20
CONECT      H25    1 C20
END   
HET    0K0             52
HETNAM     0K0 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidi
HETNAM   2 0K0 n-4-ylmethyl)pyrazine-2-carboxamide
FORMUL      0K0    C18 H24 N6 O3 S1

RESIDUE   0K1     61
CONECT      C1     3 C2   C3   C12
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   C17
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C8   N13  N9
CONECT      C8     3 C7   N10  C14
CONECT      N10    2 C8   C12
CONECT      C11    3 C12  N9   H5
CONECT      C12    3 C1   N10  C11
CONECT      N13    3 C7   H6   H7
CONECT      C17    3 C4   C18  C19
CONECT      C18    3 C17  N20  H8
CONECT      C19    3 C17  N21  H9
CONECT      C23    4 C24  C27  N16  H10
CONECT      C24    4 C23  C25  C26  H11
CONECT      C27    4 C23  C29  C28  H12
CONECT      C30    4 C32  O33  C28  C25
CONECT      C31    4 C32  C29  C26  H13
CONECT      C32    4 C30  C31  H14  H15
CONECT      O15    1 C14
CONECT      C14    3 C8   O15  N16
CONECT      N16    3 C23  C14  H16
CONECT      C29    4 C27  C31  H17  H18
CONECT      O33    2 C30  H19
CONECT      C28    4 C27  C30  H20  H21
CONECT      C25    4 C24  C30  H22  H23
CONECT      C26    4 C24  C31  H24  H25
CONECT      N9     2 C7   C11
CONECT      N21    2 C19  N20
CONECT      N20    3 C18  N21  C22
CONECT      C22    4 N20  H26  H27  H28
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 N13
CONECT      H7     1 N13
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 N16
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 O33
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
END   
HET    0K1             61
HETNAM     0K1 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2
HETNAM   2 0K1 r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxam
HETNAM   3 0K1 ide
FORMUL      0K1    C25 H28 N6 O2

RESIDUE   0K2     24
CONECT      O20    1 P17
CONECT      P17    4 O20  O18  O19  O16
CONECT      O18    2 P17  H1
CONECT      O19    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    1 P13
CONECT      O14    2 P13  H3
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    4 C27  C13  H8   H9
CONECT      C13    3 C30  O33  H10
CONECT      O33    1 C13
xxCONECT      H1     1 O18
xxCONECT      H2     1 O19
xxCONECT      H3     1 O14
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C13
END   
HET    0K2             24
HETNAM     0K2 4-oxobutyl trihydrogen diphosphate
FORMUL      0K2    C4 H10 O8 P2

RESIDUE   0K3    112
CONECT      O2     1 P
CONECT      P      4 O2   O    O1   O3
CONECT      O      2 P    H1
CONECT      O1     2 P    H2
CONECT      O3     2 P    C
CONECT      C      4 O3   C1   H3   H4
CONECT      C1     3 C    C2   H5
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H6   H7   H8
CONECT      C4     4 C2   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     3 C5   C7   H13
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H14  H15  H16
CONECT      C9     4 C7   C10  H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H22  H23  H24
CONECT      C14    4 C12  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    3 C15  C17  H29
CONECT      C17    3 C16  C39  C18
CONECT      C39    4 C17  H30  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C18  C20  H35  H36
CONECT      C20    3 C19  C21  H37
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  H38  H39  H40
CONECT      C23    4 C21  C24  H41  H42
CONECT      C24    4 C23  C25  H43  H44
CONECT      C25    3 C24  C26  H45
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H46  H47  H48
CONECT      C28    4 C26  C29  H49  H50
CONECT      C29    4 C28  C30  H51  H52
CONECT      C30    3 C29  C31  H53
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31  H54  H55  H56
CONECT      C33    4 C31  C34  H57  H58
CONECT      C34    4 C33  C35  H59  H60
CONECT      C35    3 C34  C36  H61
CONECT      C36    3 C35  C38  C37
CONECT      C38    4 C36  H62  H63  H64
CONECT      C37    4 C36  H65  H66  H67
xxCONECT      H1     1 O
xxCONECT      H2     1 O1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C27
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C29
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C32
CONECT      H55    1 C32
CONECT      H56    1 C32
CONECT      H57    1 C33
CONECT      H58    1 C33
CONECT      H59    1 C34
CONECT      H60    1 C34
CONECT      H61    1 C35
CONECT      H62    1 C38
CONECT      H63    1 C38
CONECT      H64    1 C38
CONECT      H65    1 C37
CONECT      H66    1 C37
CONECT      H67    1 C37
END   
HET    0K3            112
HETNAM     0K3 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam
HETNAM   2 0K3 ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihy
HETNAM   3 0K3 drogen phosphate
FORMUL      0K3    C40 H67 O4 P1

RESIDUE   0K5     57
CONECT      C35    3 C34  C30  H1
CONECT      C33    3 C34  C32  H2
CONECT      C34    3 C35  C33  H3
CONECT      C32    3 C33  C31  H4
CONECT      C4     3 C7   N18  H5
CONECT      C7     3 C4   C5   C17
CONECT      C6     3 C8   C1   C14
CONECT      C9     3 C3   C2   H6
CONECT      C13    4 C5   N19  H7   H8
CONECT      C8     3 C6   C3   N20
CONECT      C16    4 C11  H9   H10  H11
CONECT      C3     3 C9   C8   H12
CONECT      C31    3 C32  C30  H13
CONECT      C1     3 C6   C2   H14
CONECT      C5     3 C7   C13  C10
CONECT      C30    3 C35  C31  O29
CONECT      C2     3 C9   C1   O29
CONECT      C10    3 C5   C11  O25
CONECT      C11    3 C16  C10  N18
CONECT      C14    3 C6   C15  H15
CONECT      C15    3 C14  C12  N19
CONECT      C12    3 C15  N20  O23
CONECT      C17    4 C7   O27  H16  H17
CONECT      N18    2 C4   C11
CONECT      N20    3 C8   C12  O26
CONECT      N19    3 C13  C15  H18
CONECT      O22    2 P28  H19
CONECT      O24    1 P28
CONECT      O23    1 C12
CONECT      O21    2 P28  H20
CONECT      O25    2 C10  H21
CONECT      O26    2 N20  H22
CONECT      O29    2 C30  C2
CONECT      O27    2 C17  P28
CONECT      P28    4 O22  O24  O21  O27
CONECT      H1     1 C35
CONECT      H2     1 C33
CONECT      H3     1 C34
CONECT      H4     1 C32
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C3
CONECT      H13    1 C31
CONECT      H14    1 C1
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 N19
xxCONECT      H19    1 O22
xxCONECT      H20    1 O21
CONECT      H21    1 O25
CONECT      H22    1 O26
END   
HET    0K5             57
HETNAM     0K5 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroqu
HETNAM   2 0K5 inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d
HETNAM   3 0K5 ihydrogen phosphate
FORMUL      0K5    C23 H22 N3 O8 P1

RESIDUE   0K6     63
CONECT      O2     1 C19
CONECT      C19    3 O2   N7   C18
CONECT      N7     3 C19  H1   H2
CONECT      C18    3 C19  N6   C20
CONECT      N6     3 C18  C13  C12
CONECT      C13    4 N6   C17  C14  H3
CONECT      C17    4 C13  C16  H4   H5
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C20    3 C18  C21  H12
CONECT      C21    3 C20  C12  C22
CONECT      C12    3 N6   C21  N5
CONECT      N5     2 C12  C11
CONECT      C22    3 C21  N8   H13
CONECT      N8     2 C22  C11
CONECT      C11    3 N5   N8   N4
CONECT      N4     3 C11  C10  H14
CONECT      C10    3 N4   C9   C23
CONECT      C9     3 C10  N3   H15
CONECT      N3     3 C9   C8   C7
CONECT      C8     4 N3   H16  H17  H18
CONECT      C23    3 C10  C7   H19
CONECT      C7     3 N3   C23  C1
CONECT      C1     3 C7   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C6   C2
CONECT      C6     4 N1   C5   H20  H21
CONECT      C5     4 C6   N2   H22  H23
CONECT      N2     3 C5   C4   C3
CONECT      C4     4 N2   H25  H26  H27
CONECT      C3     4 N2   C2   H28  H29
CONECT      C2     4 N1   C3   H30  H31
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 N4
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C23
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
END   
HET    0K6             63
HETNAM     0K6 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)c
HETNAM   2 0K6 arbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimid
HETNAM   3 0K6 ine-6-carboxamide
FORMUL      0K6    C23 H30 N8 O2

RESIDUE   0K7     24
CONECT      CAF    3 CAD  CAM  H1
CONECT      CAD    3 CAF  CAL  H2
CONECT      CAL    3 CAD  CAA  CAE
CONECT      CAA    4 CAL  H3   H4   H5
CONECT      CAE    3 CAL  CAG  H6
CONECT      CAG    3 CAE  CAM  H7
CONECT      CAM    3 CAF  CAG  CAO
CONECT      CAO    3 CAM  NAI  SAJ
CONECT      NAI    2 CAO  CAN
CONECT      SAJ    2 CAO  CAH
CONECT      CAH    3 SAJ  CAN  H8
CONECT      CAN    3 NAI  CAH  CAK
CONECT      CAK    3 CAN  OAC  OAB
CONECT      OAC    2 CAK  H9
CONECT      OAB    1 CAK
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 OAC
END   
HET    0K7             24
HETSYN     0K7 MO07123
HETNAM     0K7 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
FORMUL      0K7    C11 H9 N1 O2 S1

RESIDUE   0K8     89
CONECT      C10    3 C11  C13  C9
CONECT      C11    3 C10  C12  H62
CONECT      C12    3 C11  C15  H63
CONECT      C13    3 C10  C14  C52
CONECT      C14    3 C13  C15  N1
CONECT      C15    3 C12  C14  N2
CONECT      C17    3 C16  C24  N2
CONECT      C16    3 C17  N1   C18
CONECT      N7     3 C40  C44  RU1
CONECT      N6     3 C38  C39  RU1
CONECT      N1     2 C14  C16
CONECT      N3     3 C21  C22  RU1
CONECT      C18    3 C16  C19  C22
CONECT      C19    3 C18  C20  H64
CONECT      C20    3 C19  C21  H65
CONECT      C21    3 N3   C20  H66
CONECT      C22    3 N3   C18  C23
CONECT      C23    3 C22  C24  N4
CONECT      C24    3 C17  C23  C27
CONECT      C25    3 C26  N4   H67
CONECT      C26    3 C25  C27  H68
CONECT      C27    3 C24  C26  H69
CONECT      C28    3 C29  N5   H70
CONECT      C29    3 C28  C30  H71
CONECT      C30    3 C29  C32  H72
CONECT      C31    3 C32  C39  N5
CONECT      C32    3 C30  C31  C33
CONECT      C33    3 C32  C34  H73
CONECT      C34    3 C33  C35  H74
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C35  C37  H75
CONECT      C37    3 C36  C38  H76
CONECT      C38    3 N6   C37  H77
CONECT      C39    3 N6   C31  C35
CONECT      C40    3 N7   C41  H78
CONECT      C41    3 C40  C42  H79
CONECT      C42    3 C41  C43  H80
CONECT      C43    3 C42  C44  C45
CONECT      C44    3 N7   C43  C48
CONECT      C45    3 C43  C46  H81
CONECT      C46    3 C45  C47  H82
CONECT      C47    3 C46  C48  C49
CONECT      C48    3 C44  C47  N8
CONECT      C49    3 C47  C50  H83
CONECT      C50    3 C49  C51  H84
CONECT      C51    3 C50  N8   H85
CONECT      C52    3 C13  C53  O59
CONECT      C53    3 C52  C54  C55
CONECT      C54    3 C53  C58  C9
CONECT      C55    3 C53  C56  H86
CONECT      C56    3 C55  C57  H87
CONECT      C57    3 C56  C58  H88
CONECT      C58    3 C54  C57  H89
CONECT      C9     3 C10  C54  O60
CONECT      N2     2 C15  C17
CONECT      N4     3 C23  C25  RU1
CONECT      N5     3 C28  C31  RU1
CONECT      N8     3 C48  C51  RU1
CONECT      O59    1 C52
CONECT      O60    1 C9
CONECT      H62    1 C11
CONECT      H63    1 C12
CONECT      H64    1 C19
CONECT      H65    1 C20
CONECT      H66    1 C21
CONECT      H67    1 C25
CONECT      H68    1 C26
CONECT      H69    1 C27
CONECT      H70    1 C28
CONECT      H71    1 C29
CONECT      H72    1 C30
CONECT      H73    1 C33
CONECT      H74    1 C34
CONECT      H75    1 C36
CONECT      H76    1 C37
CONECT      H77    1 C38
CONECT      H78    1 C40
CONECT      H79    1 C41
CONECT      H80    1 C42
CONECT      H81    1 C45
CONECT      H82    1 C46
CONECT      H83    1 C49
CONECT      H84    1 C50
CONECT      H85    1 C51
CONECT      H86    1 C55
CONECT      H87    1 C56
CONECT      H88    1 C57
CONECT      H89    1 C58
END   
HET    0K8             89
HETSYN     0K8 Ruthenium polypridyl complex
HETNAM     0K8 Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodip
HETNAM   2 0K8 yridophenazine-12,17-dione
FORMUL      0K8    C50 H28 N8 O2 Ru1 2+

RESIDUE   0K9     86
CONECT      C24    4 C25  C18  H1   H2
CONECT      C25    4 C24  C26  H3   H4
CONECT      C26    4 C25  C18  H5   H6
CONECT      C18    4 C24  C26  C19  O17
CONECT      C19    4 C18  C14  H7   H8
CONECT      O17    2 C18  C16
CONECT      C16    3 O17  N23  C15
CONECT      N23    2 C16  C22
CONECT      C22    3 N23  C21  H9
CONECT      C21    3 C22  C27  C20
CONECT      C27    4 C21  C28  H10  H11
CONECT      C28    4 C27  C30  C31  C29
CONECT      C30    4 C28  H12  H13  H14
CONECT      C31    4 C28  H15  H16  H17
CONECT      C29    4 C28  H18  H19  H20
CONECT      C20    3 C21  C15  H21
CONECT      C15    3 C16  C20  C14
CONECT      C14    4 C19  C15  N4   H22
CONECT      N4     3 C14  C3   H23
CONECT      C3     4 N4   C2   H25  H26
CONECT      C2     4 C3   O5   C1   H27
CONECT      O5     2 C2   H28
CONECT      C1     4 C2   N6   C7   H29
CONECT      N6     3 C1   C33  H30
CONECT      C33    3 N6   O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C42  O36  H31
CONECT      C42    4 C35  H32  H33  H34
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  H35  H36  H37
CONECT      C7     4 C1   C8   H38  H39
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H40
CONECT      C13    3 C8   C12  H41
CONECT      C12    3 C13  C11  H42
CONECT      C11    3 C12  C10  H43
CONECT      C10    3 C9   C11  C32
CONECT      C32    3 C10  N38  S41
CONECT      N38    2 C32  C39
CONECT      C39    3 N38  C40  H44
CONECT      C40    3 C39  S41  H45
CONECT      S41    2 C32  C40
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C20
CONECT      H22    1 C14
CONECT      H23    1 N4
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 O5
CONECT      H29    1 C1
CONECT      H30    1 N6
CONECT      H31    1 C35
CONECT      H32    1 C42
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C37
CONECT      H38    1 C7
CONECT      H39    1 C7
CONECT      H40    1 C9
CONECT      H41    1 C13
CONECT      H42    1 C12
CONECT      H43    1 C11
CONECT      H44    1 C39
CONECT      H45    1 C40
END   
HET    0K9             86
HETNAM     0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'
HETNAM   2 0K9 -dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'
HETNAM   3 0K9 -yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]buta
HETNAM   4 0K9 n-2-yl}-2-methoxypropanamide
FORMUL      0K9    C33 H44 N4 O4 S1

RESIDUE   0KA      8
CONECT      AG1    3 S1   S3   S4
CONECT      FE1    3 S1   S2   S4
CONECT      FE2    3 S2   S3   S4
CONECT      FE3    3 S1   S2   S3
CONECT      S1     3 AG1  FE1  FE3
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     3 AG1  FE2  FE3
CONECT      S4     3 AG1  FE1  FE2
END   
HET    0KA              8
HETNAM     0KA SILVER/IRON/SULFUR CLUSTER
FORMUL      0KA    Ag1 Fe3 S4

RESIDUE   0KB     38
CONECT      OAW    2 PAV  H1
CONECT      PAV    4 OAW  OAY  OAX  CAQ
CONECT      OAY    1 PAV
CONECT      OAX    2 PAV  H2
CONECT      CAQ    3 PAV  CAR  CAP
CONECT      CAR    3 CAQ  CAS  H3
CONECT      CAS    3 CAR  CAT  H4
CONECT      CAT    3 CAS  CAU  H5
CONECT      CAU    3 CAT  CAP  H6
CONECT      CAP    3 CAQ  CAU  OAO
CONECT      OAO    2 CAP  CAA
CONECT      CAA    4 OAO  CAB  H7   H8
CONECT      CAB    3 CAA  OAD  NAC
CONECT      OAD    1 CAB
CONECT      NAC    3 CAB  CAE  H9
CONECT      CAE    3 NAC  CAF  CAJ
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAF  CAK  CAH
CONECT      CAK    4 CAG  FAM  FAN  FAL
CONECT      FAM    1 CAK
CONECT      FAN    1 CAK
CONECT      FAL    1 CAK
CONECT      CAH    3 CAG  CAI  H11
CONECT      CAI    3 CAH  CAJ  H12
CONECT      CAJ    3 CAE  CAI  H13
xxCONECT      H1     1 OAW
xxCONECT      H2     1 OAX
CONECT      H3     1 CAR
CONECT      H4     1 CAS
CONECT      H5     1 CAT
CONECT      H6     1 CAU
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAC
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
END   
HET    0KB             38
HETNAM     0KB [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)ph
HETNAM   2 0KB enyl]phosphonic acid
FORMUL      0KB    C15 H13 F3 N1 O5 P1

RESIDUE   0KC     38
CONECT      CAS    4 CAR  CAP  H1   H2
CONECT      CAR    4 CAS  CAQ  H3   H4
CONECT      CAQ    4 CAR  CAT  H5   H6
CONECT      CAT    4 CAQ  CAP  H7   H8
CONECT      CAP    4 CAS  CAT  NAN  H9
CONECT      NAN    3 CAP  CAM  H10
CONECT      CAM    3 NAN  OAO  CAL
CONECT      OAO    1 CAM
CONECT      CAL    4 CAM  OAK  H11  H12
CONECT      OAK    2 CAL  CAB
CONECT      CAB    3 OAK  CAA  CAC
CONECT      CAA    3 CAB  CAF  H13
CONECT      CAF    3 CAA  CAE  H14
CONECT      CAE    3 CAF  CAD  H15
CONECT      CAD    3 CAE  CAC  H16
CONECT      CAC    3 CAB  CAD  PAG
CONECT      PAG    4 CAC  OAI  OAJ  OAH
CONECT      OAI    2 PAG  H17
CONECT      OAJ    1 PAG
CONECT      OAH    2 PAG  H18
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAP
CONECT      H10    1 NAN
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAA
CONECT      H14    1 CAF
CONECT      H15    1 CAE
CONECT      H16    1 CAD
xxCONECT      H17    1 OAI
xxCONECT      H18    1 OAH
END   
HET    0KC             38
HETNAM     0KC {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic 
HETNAM   2 0KC acid
FORMUL      0KC    C13 H18 N1 O5 P1

RESIDUE   0KD     34
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   S3   H2
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   H3
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   N7   N10
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   C9   N11
CONECT      C9     3 C8   N10  C14
CONECT      N10    2 C6   C9
CONECT      N11    2 C8   C12
CONECT      C12    3 N11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H8
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  N21  H11
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H12
CONECT      O23    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N7
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C22
END   
HET    0KD             34
HETNAM     0KD N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyr
HETNAM   2 0KD idine-7-carboxamide
FORMUL      0KD    C16 H11 N5 O1 S1

RESIDUE   0KE     50
CONECT      C14    3 C13  C1   H1
CONECT      C13    3 C14  C12  H2
CONECT      C15    3 C16  C12  H3
CONECT      C21    3 C22  N20  H4
CONECT      C1     3 C14  C16  C2
CONECT      C22    3 C21  C17  C25
CONECT      C17    3 C22  C18  C11
CONECT      C16    3 C15  C1   N5
CONECT      C12    3 C13  C15  O9
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C24  N20
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   N5   O7
CONECT      C24    4 C19  H6   H7   H8
CONECT      C10    4 O9   H9   H10  H11
CONECT      C11    4 C17  N8   H12  H13
CONECT      C25    4 C22  O26  H14  H15
CONECT      N20    2 C21  C19
CONECT      N5     3 C16  C4   O6
CONECT      N8     3 C3   C11  H16
CONECT      O29    2 P27  H17
CONECT      O30    2 P27  H18
CONECT      O7     1 C4
CONECT      O28    1 P27
CONECT      O23    2 C18  H19
CONECT      O6     2 N5   H20
CONECT      O9     2 C12  C10
CONECT      O26    2 C25  P27
CONECT      P27    4 O29  O30  O28  O26
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C2
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 N8
xxCONECT      H17    1 O29
xxCONECT      H18    1 O30
CONECT      H19    1 O23
CONECT      H20    1 O6
END   
HET    0KE             50
HETNAM     0KE (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqu
HETNAM   2 0KE inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d
HETNAM   3 0KE ihydrogen phosphate
FORMUL      0KE    C18 H20 N3 O8 P1

RESIDUE   0KF     53
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C2     3 C3   C1   H3
CONECT      C6     3 C5   C1   H4
CONECT      C11    3 C10  C12  H5
CONECT      C23    3 C24  N22  H6
CONECT      C5     3 C4   C6   N7
CONECT      C1     3 C2   C6   O17
CONECT      C10    3 C11  C8   N14
CONECT      C12    3 C11  C16  N13
CONECT      C24    3 C23  N25  N26
CONECT      C21    3 C20  N25  N22
CONECT      C20    3 C21  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C19  N32  O17
CONECT      C8     3 C10  N7   O9
CONECT      C27    3 C29  N26  O28
CONECT      C30    4 C31  C29  H9   H10
CONECT      C31    4 C30  C29  H11  H12
CONECT      C29    4 C27  C30  C31  H13
CONECT      C16    4 C12  H14  H15  H16
CONECT      C15    4 N14  H17  H18  H19
CONECT      N13    2 C12  N14
CONECT      N25    2 C24  C21
CONECT      N32    2 C18  N22
CONECT      N22    3 C23  C21  N32
CONECT      N14    3 C10  C15  N13
CONECT      N7     3 C5   C8   H20
CONECT      N26    3 C24  C27  H21
CONECT      O9     1 C8
CONECT      O28    1 C27
CONECT      O17    2 C1   C18
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C23
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C29
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 N7
CONECT      H21    1 N26
END   
HET    0KF             53
HETNAM     0KF N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyri
HETNAM   2 0KF dazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carbo
HETNAM   3 0KF xamide
FORMUL      0KF    C22 H21 N7 O3

RESIDUE   0KG     41
CONECT      CAT    4 CAS  CAP  H1   H2
CONECT      CAS    4 CAT  CAR  H3   H4
CONECT      CAR    4 CAS  CAQ  H5   H6
CONECT      CAQ    4 CAR  CAU  H7   H8
CONECT      CAU    4 CAQ  CAP  H9   H10
CONECT      CAP    4 CAT  CAU  NAN  H11
CONECT      NAN    3 CAP  CAM  H12
CONECT      CAM    3 NAN  OAO  CAL
CONECT      OAO    1 CAM
CONECT      CAL    4 CAM  OAK  H13  H14
CONECT      OAK    2 CAL  CAB
CONECT      CAB    3 OAK  CAA  CAC
CONECT      CAA    3 CAB  CAF  H15
CONECT      CAF    3 CAA  CAE  H16
CONECT      CAE    3 CAF  CAD  H17
CONECT      CAD    3 CAE  CAC  H18
CONECT      CAC    3 CAB  CAD  PAG
CONECT      PAG    4 CAC  OAI  OAJ  OAH
CONECT      OAI    2 PAG  H19
CONECT      OAJ    2 PAG  H20
CONECT      OAH    1 PAG
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAP
CONECT      H12    1 NAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAA
CONECT      H16    1 CAF
CONECT      H17    1 CAE
CONECT      H18    1 CAD
xxCONECT      H19    1 OAI
xxCONECT      H20    1 OAJ
END   
HET    0KG             41
HETNAM     0KG {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic a
HETNAM   2 0KG cid
FORMUL      0KG    C14 H20 N1 O5 P1

RESIDUE   0KH     35
CONECT      OAC    2 PAW  H1
CONECT      PAW    4 OAC  OAD  OAB  CAV
CONECT      OAD    2 PAW  H2
CONECT      OAB    1 PAW
CONECT      CAV    3 PAW  CAM  CAU
CONECT      CAM    3 CAV  CAH  H3
CONECT      CAH    3 CAM  CAG  H4
CONECT      CAG    3 CAH  CAL  H5
CONECT      CAL    3 CAG  CAU  H6
CONECT      CAU    3 CAV  CAL  OAP
CONECT      OAP    2 CAU  CAN
CONECT      CAN    4 OAP  CAQ  H7   H8
CONECT      CAQ    3 CAN  OAA  NAO
CONECT      OAA    1 CAQ
CONECT      NAO    3 CAQ  CAS  H9
CONECT      CAS    3 NAO  CAT  CAK
CONECT      CAT    3 CAS  CL1  CAR
CONECT      CL1    1 CAT
CONECT      CAR    3 CAT  CL2  CAJ
CONECT      CL2    1 CAR
CONECT      CAJ    3 CAR  CAI  H10
CONECT      CAI    3 CAJ  CAK  H11
CONECT      CAK    3 CAS  CAI  H12
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAD
CONECT      H3     1 CAM
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 NAO
CONECT      H10    1 CAJ
CONECT      H11    1 CAI
CONECT      H12    1 CAK
END   
HET    0KH             35
HETNAM     0KH (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph
HETNAM   2 0KH osphonic acid
FORMUL      0KH    C14 H12 Cl2 N1 O5 P1

RESIDUE   0KI     34
CONECT      C10    4 C9   H1   H2   H3
CONECT      C13    3 C12  O1   O2
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C8   C14  N1
CONECT      C8     3 C5   C7   C11
CONECT      C9     4 C10  C1   H6   H7
CONECT      C11    4 C8   C12  H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C14    3 C7   O3   O4
CONECT      N1     3 C4   C7   H12
CONECT      O1     2 C13  H13
CONECT      O2     1 C13
CONECT      O3     1 C14
CONECT      O4     2 C14  H14
CONECT      CL1    1 C3
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N1
CONECT      H13    1 O1
CONECT      H14    1 O4
END   
HET    0KI             34
HETNAM     0KI 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole
HETNAM   2 0KI -2-carboxylic acid
FORMUL      0KI    C14 H14 Cl1 N1 O4

RESIDUE   0KJ     76
CONECT      O28    1 C27
CONECT      C27    3 O28  N29  C26
CONECT      N29    3 C27  C24  H1
CONECT      C24    4 N29  C25  C22  H2
CONECT      C25    4 C24  C26  H3   H4
CONECT      C26    4 C27  C25  H5   H6
CONECT      C22    4 C24  O23  H7   H8
CONECT      O23    2 C22  C21
CONECT      C21    3 O23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19  H9
CONECT      C19    4 N20  C32  C17  H10
CONECT      C32    4 C19  C38  H11  H12
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H13
CONECT      C36    3 C37  C35  H14
CONECT      C35    3 C36  C34  H15
CONECT      C34    3 C35  C33  H16
CONECT      C33    3 C38  C34  H17
CONECT      C17    4 C19  O18  C16  H18
CONECT      O18    2 C17  H19
CONECT      C16    4 C17  N11  H20  H21
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H22  H23
CONECT      C13    4 C12  C14  C15  H24
CONECT      C14    4 C13  H25  H26  H27
CONECT      C15    4 C13  C18  H28  H29
CONECT      C18    4 C15  H30  H31  H32
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H33
CONECT      C7     3 C6   C2   H34
CONECT      C4     3 C5   C3   H35
CONECT      C3     3 C4   S1   C2
CONECT      S1     2 C3   C1
CONECT      C1     3 S1   N1   H36
CONECT      N1     2 C1   C2
CONECT      C2     3 C7   C3   N1
CONECT      H1     1 N29
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 N20
CONECT      H10    1 C19
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C37
CONECT      H14    1 C36
CONECT      H15    1 C35
CONECT      H16    1 C34
CONECT      H17    1 C33
CONECT      H18    1 C17
CONECT      H19    1 O18
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C4
CONECT      H36    1 C1
END   
HET    0KJ             76
HETNAM     0KJ [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benz
HETNAM   2 0KJ othiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydr
HETNAM   3 0KJ oxy-1-phenylbutan-2-yl]carbamate
FORMUL      0KJ    C28 H36 N4 O6 S2

RESIDUE   0KK     35
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 C1   N1   C5   C11
CONECT      N1     3 C2   C3   H16
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  H15
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 N1
END   
HET    0KK             35
HETNAM     0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
FORMUL      0KK    C16 H15 N3 O1

RESIDUE   0KL     56
CONECT      O3G    2 PG   H1
CONECT      PG     4 O3G  O2G  O1G  O3B
CONECT      O2G    2 PG   H2
CONECT      O1G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H12
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C6   C4   C29
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      C29    2 C5   C30
CONECT      C30    2 C29  C31
CONECT      C31    4 C30  C32  H15  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      N34    3 C33  H21  H22
xxCONECT      H1     1 O3G
xxCONECT      H2     1 O2G
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O2A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 N3
CONECT      H14    1 C6
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N34
CONECT      H22    1 N34
END   
HET    0KL             56
HETNAM     0KL 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydr
HETNAM   2 0KL ogen triphosphate)
FORMUL      0KL    C14 H22 N3 O14 P3

RESIDUE   0KM     49
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 C1   N1   C5   C11
CONECT      N1     3 C2   C3   H22
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 C21  C22  H15
CONECT      C18    3 C19  C22  H16
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C17  C20  H18
CONECT      C22    3 C17  C18  O2
CONECT      O2     2 C22  C23
CONECT      C23    4 O2   H19  H20  H21
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N1
END   
HET    0KM             49
HETNAM     0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-
HETNAM   2 0KM phenylimidazolidin-4-one
FORMUL      0KM    C23 H21 N3 O2

RESIDUE   0KN     83
CONECT      C29    4 C30  C18  H1   H2
CONECT      C30    4 C29  C31  H3   H4
CONECT      C31    4 C30  C18  H5   H6
CONECT      C18    4 C29  C31  C19  O17
CONECT      C19    4 C18  C6   H7   H8
CONECT      O17    2 C18  C16
CONECT      C16    3 O17  N23  C15
CONECT      N23    2 C16  C22
CONECT      C22    3 N23  C21  H9
CONECT      C21    3 C22  C24  C20
CONECT      C24    4 C21  C25  H10  H11
CONECT      C25    4 C24  C27  C28  C26
CONECT      C27    4 C25  H12  H13  H14
CONECT      C28    4 C25  H15  H16  H17
CONECT      C26    4 C25  H18  H19  H20
CONECT      C20    3 C21  C15  H21
CONECT      C15    3 C16  C20  C6
CONECT      C6     4 C19  C15  N5   H22
CONECT      N5     3 C6   C4   H23
CONECT      C4     4 N5   C3   H25  H26
CONECT      C3     4 C4   O14  C2   H27
CONECT      O14    2 C3   H28
CONECT      C2     4 C3   N1   C7   H29
CONECT      N1     3 C2   C35  H30
CONECT      C35    3 N1   O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  C38  O39  H31
CONECT      C38    4 C37  H32  H33  H34
CONECT      O39    2 C37  C40
CONECT      C40    4 O39  H35  H36  H37
CONECT      C7     4 C2   C8   H38  H39
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H40
CONECT      C10    3 C9   O32  C11
CONECT      O32    2 C10  C33
CONECT      C33    4 O32  O34  H41  H42
CONECT      O34    2 C33  C11
CONECT      C11    3 C10  O34  C12
CONECT      C12    3 C11  C13  H43
CONECT      C13    3 C8   C12  H44
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C20
CONECT      H22    1 C6
CONECT      H23    1 N5
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C3
CONECT      H28    1 O14
CONECT      H29    1 C2
CONECT      H30    1 N1
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C7
CONECT      H39    1 C7
CONECT      H40    1 C9
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C12
CONECT      H44    1 C13
END   
HET    0KN             83
HETSYN     0KN (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-
HETSYN   2 0KN 4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'
HETSYN   3 0KN -pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methox
HETSYN   4 0KN ypropanamide
HETNAM     0KN (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(
HETNAM   2 0KN 2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'
HETNAM   3 0KN -pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl
HETNAM   4 0KN ]-2-methoxypropanamide
FORMUL      0KN    C31 H43 N3 O6

RESIDUE   0KO     61
CONECT      C31    4 O30  H1   H2   H3
CONECT      O30    2 C31  C27
CONECT      C27    3 O30  C28  N26
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C24  H5
CONECT      N26    2 C27  C25
CONECT      C25    3 N26  C24  H6
CONECT      C24    3 C29  C25  N7
CONECT      N7     3 C24  C2   H7
CONECT      C2     3 N7   N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H8
CONECT      C5     3 C6   C9   C4
CONECT      C9     4 C5   N10  H9   H10
CONECT      N10    3 C9   C15  C11
CONECT      C15    4 N10  C14  H12  H13
CONECT      C14    4 C15  N13  H14  H15
CONECT      C11    4 N10  C12  H16  H17
CONECT      C12    4 C11  N13  H18  H19
CONECT      N13    3 C14  C12  S16
CONECT      S16    4 N13  C32  O34  O33
CONECT      C32    4 S16  H20  H21  H22
CONECT      O34    1 S16
CONECT      O33    1 S16
CONECT      C4     3 C5   C3   H23
CONECT      C3     3 C2   C4   C8
CONECT      C8     3 C3   N21  N17
CONECT      N21    2 C8   C20
CONECT      N17    2 C8   C18
CONECT      C18    3 N17  C22  N19
CONECT      C22    4 C18  H24  H25  H26
CONECT      N19    2 C18  C20
CONECT      C20    3 N21  N19  N23
CONECT      N23    3 C20  H27  H28
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 C25
CONECT      H7     1 N7
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C4
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 N23
CONECT      H28    1 N23
END   
HET    0KO             61
HETNAM     0KO 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfon
HETNAM   2 0KO yl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-t
HETNAM   3 0KO riazin-2-amine
FORMUL      0KO    C21 H27 N9 O3 S1

RESIDUE   0KP     44
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 C1   N1   C5   C11
CONECT      N1     3 C2   C3   H19
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 N4   C21  H15
CONECT      N4     2 C17  C18
CONECT      C18    3 N4   C19  H16
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C17  C20  H18
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 N1
END   
HET    0KP             44
HETNAM     0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)ph
HETNAM   2 0KP enyl]imidazolidin-4-one
FORMUL      0KP    C21 H18 N4 O1

RESIDUE   0KQ     41
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   N1   C5   C6
CONECT      N1     3 C2   C3   H18
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      O1     1 C1
CONECT      C5     3 C2   C7   C11
CONECT      C6     4 C2   C17  C18  H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C5   C10  H10
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  N5   H11
CONECT      C15    3 N5   C19  H12
CONECT      C16    3 C12  C19  H13
CONECT      N5     2 C13  C15
CONECT      C17    4 C6   C18  H14  H15
CONECT      C18    4 C6   C17  H16  H17
CONECT      C19    3 C15  C16  CL1
CONECT      CL1    1 C19
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N1
END   
HET    0KQ             41
HETNAM     0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropy
HETNAM   2 0KQ l-2-imino-3-methylimidazolidin-4-one
FORMUL      0KQ    C18 H17 Cl1 N4 O1

RESIDUE   0KR     46
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   H21
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C11
CONECT      C3     3 C1   N2   O1
CONECT      C4     4 C1   C12  C13  H1
CONECT      O1     1 C3
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      N3     2 C2   H6
CONECT      C11    4 N2   H8   H9   H10
CONECT      C12    4 C4   C13  H11  H12
CONECT      C13    4 C4   C12  H13  H14
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N5   H16
CONECT      C19    3 C14  N5   H17
CONECT      C21    2 C16  C22
CONECT      N5     2 C17  C19
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N3
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N1
END   
HET    0KR             46
HETNAM     0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-
HETNAM   2 0KR yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
FORMUL      0KR    C21 H20 N4 O1

RESIDUE   0KS     40
CONECT      C1     3 C2   C3   C18
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   H4
CONECT      C6     3 C4   C5   N1
CONECT      N1     3 C6   S2   C7
CONECT      S2     4 N1   O4   O5   C8
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C8     3 S2   C9   C10
CONECT      C9     3 C8   C12  H5
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C10  C13  H7
CONECT      C12    3 C9   C13  H8
CONECT      C13    3 C11  C12  H9
CONECT      C7     4 N1   H10  H11  H12
CONECT      C18    4 C1   C19  C20  O1
CONECT      C19    4 C18  F5   F4   F6
CONECT      C20    4 C18  F7   F9   F8
CONECT      F5     1 C19
CONECT      F4     1 C19
CONECT      F6     1 C19
CONECT      F7     1 C20
CONECT      F9     1 C20
CONECT      F8     1 C20
CONECT      O1     2 C18  H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 O1
END   
HET    0KS             40
HETNAM     0KS N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pheny
HETNAM   2 0KS l]-N-methylbenzenesulfonamide
FORMUL      0KS    C16 H13 F6 N1 O3 S1

RESIDUE   0KT     55
CONECT      C1     3 C2   C3   C18
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   H4
CONECT      C6     3 C4   C5   N1
CONECT      N1     3 C6   S2   C7
CONECT      S2     4 N1   O4   O5   C8
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C8     3 S2   C9   C10
CONECT      C9     3 C8   C12  H5
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C10  C13  H7
CONECT      C12    3 C9   C13  H8
CONECT      C13    3 C11  C12  H9
CONECT      C7     4 N1   H10  H11  H12
CONECT      C18    4 C1   C19  C20  O1
CONECT      C19    3 C18  C14  N2
CONECT      C20    4 C18  F7   F9   F8
CONECT      F7     1 C20
CONECT      F9     1 C20
CONECT      F8     1 C20
CONECT      O1     2 C18  H13
CONECT      C14    3 C19  C17  H14
CONECT      N2     3 C19  C16  C15
CONECT      C16    3 N2   C17  H15
CONECT      C17    3 C14  C16  H16
CONECT      C15    4 N2   C21  H17  H18
CONECT      C21    4 C15  O2   H19  H20
CONECT      O2     2 C21  C23
CONECT      C23    4 O2   H21  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 O1
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
END   
HET    0KT             55
HETNAM     0KT N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-m
HETNAM   2 0KT ethoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfona
HETNAM   3 0KT mide
FORMUL      0KT    C22 H23 F3 N2 O4 S1

RESIDUE   0KU     51
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      CL1    1 C01
CONECT      N08    3 C04  C09  H5
CONECT      C09    3 N08  C10  O13
CONECT      C10    3 C09  N11  O12
CONECT      N11    3 C10  C14  H6
CONECT      O12    1 C10
CONECT      O13    1 C09
CONECT      C14    4 N11  C15  C16  H7
CONECT      C15    4 C14  C17  N21  H8
CONECT      C16    3 C14  N22  S25
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    4 C17  C19  H12  H11
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C19  N21  H16  H15
CONECT      N21    3 C15  C20  H17
CONECT      N22    2 C16  C23
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  S25  C27
CONECT      S25    2 C16  C24
CONECT      C26    4 C23  H21  H19  H20
CONECT      C27    4 C24  O28  H23  H22
CONECT      O28    2 C27  H24
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 N11
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H12    1 C18
CONECT      H11    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H15    1 C20
CONECT      H17    1 N21
CONECT      H21    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H23    1 C27
CONECT      H22    1 C27
CONECT      H24    1 O28
END   
HET    0KU             51
HETNAM     0KU N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-
HETNAM   2 0KU 1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediam
HETNAM   3 0KU ide
FORMUL      0KU    C19 H23 Cl1 N4 O3 S1

RESIDUE   0KV     69
CONECT      C7     4 C8   S    H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S      4 C7   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA1  HN1
CONECT      C1     3 O1   CA1  N2
CONECT      O1     1 C1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CD1    4 CG1  N2   HD1 HD1A
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      C2     3 O2   CA2  N3
CONECT      N2     3 C1   CD1  CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   N2   HA2 HA2A
CONECT      C3     3 O3   CA3  H3
CONECT      N3     3 C2   CA3  HN3
CONECT      O3     1 C3
CONECT      C4     4 C5   CG3  H4A  H4
CONECT      C5     4 C4   C6   H5A  H5
CONECT      C6     4 C5   NE3  H6A  H6
CONECT      CA3    4 C3   N3   CB3  HA3
CONECT      CB3    4 CA3  CG3  HB3 HB3A
CONECT      CD3    4 NE3  CG3  HD3 HD3A
CONECT      NE3    3 C6   CD3  CZ3
CONECT      CG3    4 C4   CB3  CD3  HG3
CONECT      CZ3    3 NE3  NH1  NH2
CONECT      NH1    3 CZ3 HNH1 HNHA
CONECT      NH2    2 CZ3 HNH2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HA1    1 CA1
CONECT      HN1    1 N1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT      HN3    1 N3
CONECT      H4A    1 C4
CONECT      H5A    1 C5
CONECT      H6A    1 C6
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      HG3    1 CG3
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0KV             69
HETSYN     0KV CVS1695
HETNAM     0KV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-
HETNAM   2 0KV N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopro
HETNAM   3 0KV pan-2-yl}acetamide
FORMUL      0KV    C23 H34 N6 O5 S1

RESIDUE   0KW     54
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      CL1    1 C01
CONECT      N08    3 C04  C09  H5
CONECT      C09    3 N08  C10  O13
CONECT      C10    3 C09  N11  O12
CONECT      N11    3 C10  C14  H6
CONECT      O12    1 C10
CONECT      O13    1 C09
CONECT      C14    4 N11  C15  C16  H7
CONECT      C15    4 C14  C17  N21  H8
CONECT      C16    3 C14  N22  S25
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    4 C17  C19  H12  H11
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C19  N21  H16  H15
CONECT      N21    3 C15  C20  H17
CONECT      N22    2 C16  C23
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  S25  C27
CONECT      S25    2 C16  C24
CONECT      C26    4 C23  H20  H19  H21
CONECT      C27    4 C24  C28  H22  H23
CONECT      C28    4 C27  O29  H25  H24
CONECT      O29    2 C28  H26
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 N11
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H12    1 C18
CONECT      H11    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H15    1 C20
CONECT      H17    1 N21
CONECT      H20    1 C26
CONECT      H19    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H25    1 C28
CONECT      H24    1 C28
CONECT      H26    1 O29
END   
HET    0KW             54
HETNAM     0KW N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl
HETNAM   2 0KW -1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanedia
HETNAM   3 0KW mide
FORMUL      0KW    C20 H25 Cl1 N4 O3 S1

RESIDUE   0KX     45
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H2
CONECT      PB     4 O1B  O2B  O3B  N3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4
CONECT      N3A    3 PB   PA   H5
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C3'  C1'  H11  H12
CONECT      C1'    4 O4'  C2'  N1   H13
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 N1   C5   H15
CONECT      O2     1 C2
CONECT      N4     3 C4   H16  H17
xxCONECT      H1     1 O1G
xxCONECT      H2     1 O3G
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O2A
CONECT      H5     1 N3A
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT      H13    1 C1'
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 N4
CONECT      H17    1 N4
END   
HET    0KX             45
HETNAM     0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph
HETNAM   2 0KX osphoryl]amino}phosphoryl]cytidine
FORMUL      0KX    C9 H17 N4 O12 P3

RESIDUE   0KY     31
CONECT      S      1 C9
CONECT      C9     3 S    N2   N1
CONECT      N2     3 C9   C8   H1
CONECT      N1     3 C9   C5   C6
CONECT      C5     4 N1   C3   H2   H3
CONECT      C3     4 C5   O1   C4   H4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C4     4 C3   H10  H11  H12
CONECT      C6     3 N1   N4   C7
CONECT      N4     3 C6   C10  H13
CONECT      C10    3 N4   N3   H14
CONECT      N3     2 C10  C7
CONECT      C7     3 C6   N3   C8
CONECT      C8     3 N2   C7   O2
CONECT      O2     1 C8
CONECT      H1     1 N2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N4
CONECT      H14    1 C10
END   
HET    0KY             31
HETNAM     0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-
HETNAM   2 0KY purin-6-one
FORMUL      0KY    C10 H14 N4 O2 S1

RESIDUE   0KZ     39
CONECT      C2     3 N3   N1   O2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H2
CONECT      C7     4 C5   H3   H4   H5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H7
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H8   H9
CONECT      C4'    4 C5'  C6'  C7'  C3'
CONECT      C6'    4 C4'  C7'  C1'  H10
CONECT      C7'    4 C4'  C6'  H11  H12
CONECT      C1'    4 C6'  N1   C2'  H13
CONECT      N1     3 C2   C6   C1'
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C2'    4 C1'  C3'  H14  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      O3'    2 C3'  H17
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
xxCONECT      H7     1 OP2
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C6'
CONECT      H11    1 C7'
CONECT      H12    1 C7'
CONECT      H13    1 C1'
CONECT      H14    1 C2'
CONECT      H15    1 C2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      OP3    2 P    H19
xxCONECT      H19    1 OP3
END   
HET    0KZ             39
HETSYN     0KZ 2'-exo-methanocarba-thymidine monophosphate; North-meth
HETSYN   2 0KZ anocarba-thymidine monophosphate
HETNAM     0KZ [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihy
HETNAM   2 0KZ dropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dih
HETNAM   3 0KZ ydrogen phosphate
FORMUL      0KZ    C12 H17 N2 O7 P1

RESIDUE   0L0     63
CONECT      N44    3 C26  C30  O31
CONECT      C33    4 C1   N10  H1   H2
CONECT      C7     4 C3   H3   H4   H5
CONECT      C6     3 C8   C1   C5
CONECT      C13    3 C12  C14  H6
CONECT      C8     4 C6   O47  H7   H8
CONECT      C16    3 C15  C17  H9
CONECT      C19    4 O18  H10  H11  H12
CONECT      C26    3 N44  C25  C27
CONECT      C1     3 C33  C6   C2
CONECT      C2     3 C1   C3   O45
CONECT      C3     3 C7   C2   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   H13
CONECT      O9     1 C30
CONECT      N10    3 C33  C29  H14
CONECT      C11    4 C12  C23  H15  H16
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C16  C14  H18
CONECT      C17    3 C16  C12  H19
CONECT      O18    2 C19  C22
CONECT      C22    3 O18  C23  C25
CONECT      C23    3 C11  C22  C24
CONECT      C24    3 C23  C27  H20
CONECT      C25    3 C26  C22  H21
CONECT      C27    3 C26  C24  C28
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 N10  C28  C30
CONECT      C30    3 N44  O9   C29
CONECT      O31    2 N44  H23
CONECT      O45    2 C2   H24
CONECT      P46    4 O47  O48  O49  O50
CONECT      O47    2 C8   P46
CONECT      O48    1 P46
CONECT      O49    2 P46  H25
CONECT      O50    2 P46  H26
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C5
CONECT      H14    1 N10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C28
CONECT      H23    1 O31
CONECT      H24    1 O45
xxCONECT      H25    1 O49
xxCONECT      H26    1 O50
END   
HET    0L0             63
HETNAM     0L0 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqui
HETNAM   2 0L0 nolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl
HETNAM   3 0L0 )methyl dihydrogen phosphate
FORMUL      0L0    C25 H26 N3 O8 P1

RESIDUE   0L1     20
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   H10
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O3
END   
HET    0L1             20
HETSYN     0L1 Adipic acid
HETNAM     0L1 hexanedioic acid
FORMUL      0L1    C6 H10 O4

RESIDUE   0L3     90
CONECT      O1G    1 PG
CONECT      PG     4 O1G  O3G  O2G  O3B
CONECT      O3G    2 PG   H1
CONECT      O2G    2 PG   H2
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H14  H15
CONECT      C5     3 C4   C6   C7
CONECT      C8     3 N9   C7   H16
CONECT      C7     3 C5   C8   C31
CONECT      C31    2 C7   C32
CONECT      C32    2 C31  C33
CONECT      C33    4 C32  C34  H17  H18
CONECT      C34    4 C33  C35  H19  H20
CONECT      C35    4 C34  N36  H21  H22
CONECT      N36    3 C35  C37  H23
CONECT      C37    3 N36  O38  C39
CONECT      O38    1 C37
CONECT      C39    4 C37  C40  H24  H25
CONECT      C40    4 C39  C41  H26  H27
CONECT      C41    4 C40  C42  H28  H29
CONECT      C42    4 C41  C43  H30  H31
CONECT      C43    4 C42  C44  H32  H33
CONECT      C44    4 C43  C45  H34  H35
CONECT      C45    4 C44  C46  H36  H37
CONECT      C46    4 C45  C47  H38  H39
CONECT      C47    4 C46  O48  H40  H41
CONECT      O48    2 C47  H42
xxCONECT      H1     1 O3G
xxCONECT      H2     1 O2G
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O1A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 C2
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C8
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 N36
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C47
CONECT      H41    1 C47
CONECT      H42    1 O48
END   
HET    0L3             90
HETNAM     0L3 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)p
HETNAM   2 0L3 hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl
HETNAM   3 0L3 }-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-py
HETNAM   4 0L3 rrolo[2,3-d]pyrimidin-4-amine
FORMUL      0L3    C26 H42 N5 O14 P3

RESIDUE   0L4     60
CONECT      O2A    1 PA
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O1B  O2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O3T  O1G
CONECT      O2G    2 PG   H2
CONECT      O3T    2 PG   H3
CONECT      O1G    1 PG
CONECT      O1B    2 PB   H4
CONECT      O2B    1 PB
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      C3'    4 C4'  C2'  O3'  H11
CONECT      O3'    2 C3'  H12
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H13
CONECT      C7     3 C8   C5   C42
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H14  H15
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H16
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C42    2 C7   C43
CONECT      C43    2 C42  C44
CONECT      C44    4 C43  C45  H17  H18
CONECT      C45    4 C44  C46  H19  H20
CONECT      C46    4 C45  N47  H21  H22
CONECT      N47    3 C46  H23  H24
xxCONECT      H1     1 O1A
xxCONECT      H2     1 O2G
xxCONECT      H3     1 O3T
xxCONECT      H4     1 O1B
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C8
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C2
CONECT      H17    1 C44
CONECT      H18    1 C44
CONECT      H19    1 C45
CONECT      H20    1 C45
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 N47
CONECT      H24    1 N47
END   
HET    0L4             60
HETNAM     0L4 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[
HETNAM   2 0L4 (S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-bet
HETNAM   3 0L4 a-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   4 0L4 4-amine
FORMUL      0L4    C16 H24 N5 O12 P3

RESIDUE   0L5     86
CONECT      O36    1 C35
CONECT      C35    3 O36  C37  N34
CONECT      C37    4 C35  C38  H1   H2
CONECT      C38    4 C37  C39  H3   H4
CONECT      C39    4 C38  C40  H5   H6
CONECT      C40    4 C39  C41  H7   H8
CONECT      C41    4 C40  C42  H9   H10
CONECT      C42    4 C41  C43  H11  H12
CONECT      C43    4 C42  C44  H13  H14
CONECT      C44    4 C43  C45  H15  H16
CONECT      C45    4 C44  O46  H17  H18
CONECT      O46    2 C45  H19
CONECT      N34    3 C35  C33  H20
CONECT      C33    4 N34  C32  H21  H22
CONECT      C32    4 C33  C31  H23  H24
CONECT      C31    4 C32  C30  H25  H26
CONECT      C30    2 C31  C29
CONECT      C29    2 C30  C5
CONECT      C5     3 C29  C6   C4
CONECT      C6     3 C5   N1   H27
CONECT      N1     3 C6   C2   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H28
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C1'    4 N1   O4'  C2'  H29
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H30
CONECT      C3'    4 C4'  O3'  C2'  H31
CONECT      O3'    2 C3'  H32
CONECT      C2'    4 C1'  C3'  H33  H34
CONECT      C5'    4 C4'  O5'  H35  H36
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H37
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H38
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    1 PG
CONECT      O3G    2 PG   H39
CONECT      O2G    2 PG   H40
CONECT      H1     1 C37
CONECT      H2     1 C37
CONECT      H3     1 C38
CONECT      H4     1 C38
CONECT      H5     1 C39
CONECT      H6     1 C39
CONECT      H7     1 C40
CONECT      H8     1 C40
CONECT      H9     1 C41
CONECT      H10    1 C41
CONECT      H11    1 C42
CONECT      H12    1 C42
CONECT      H13    1 C43
CONECT      H14    1 C43
CONECT      H15    1 C44
CONECT      H16    1 C44
CONECT      H17    1 C45
CONECT      H18    1 C45
CONECT      H19    1 O46
CONECT      H20    1 N34
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C6
CONECT      H28    1 N3
CONECT      H29    1 C1'
CONECT      H30    1 C4'
CONECT      H31    1 C3'
CONECT      H32    1 O3'
CONECT      H33    1 C2'
CONECT      H34    1 C2'
CONECT      H35    1 C5'
CONECT      H36    1 C5'
xxCONECT      H37    1 O1A
xxCONECT      H38    1 O2B
xxCONECT      H39    1 O3G
xxCONECT      H40    1 O2G
END   
HET    0L5             86
HETNAM     0L5 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl
HETNAM   2 0L5 }uridine 5'-(tetrahydrogen triphosphate)
FORMUL      0L5    C24 H40 N3 O16 P3

RESIDUE   0L6     59
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H2   H3
CONECT      C5     3 C4   C29  C6
CONECT      C29    2 C5   C30
CONECT      C30    2 C29  C31
CONECT      C31    4 C30  C32  H4   H5
CONECT      C32    4 C31  C33  H6   H7
CONECT      C33    4 C32  N34  H8   H9
CONECT      N34    3 C33  H10  H11
CONECT      C6     4 C5   N1   H13  H14
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H15
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H16  H17
CONECT      C3'    4 C2'  O3'  C4'  H18
CONECT      O3'    2 C3'  H19
CONECT      C4'    4 O4'  C3'  C5'  H20
CONECT      C5'    4 C4'  O5'  H21  H22
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H23
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H24
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H25
CONECT      O2G    2 PG   H26
CONECT      O3G    1 PG
CONECT      H1     1 N3
CONECT      H2     1 N4
CONECT      H3     1 N4
CONECT      H4     1 C31
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 N34
CONECT      H11    1 N34
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C1'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C4'
CONECT      H21    1 C5'
CONECT      H22    1 C5'
xxCONECT      H23    1 O1A
xxCONECT      H24    1 O2B
xxCONECT      H25    1 O1G
xxCONECT      H26    1 O2G
END   
HET    0L6             59
HETNAM     0L6 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahyd
HETNAM   2 0L6 rogen triphosphate)
FORMUL      0L6    C14 H25 N4 O13 P3

RESIDUE   0L7     61
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H2   H3
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 N3   C5   N9
CONECT      C7     3 C5   C32  C8
CONECT      C32    2 C7   C33
CONECT      C33    2 C32  C34
CONECT      C34    4 C33  C35  H4   H5
CONECT      C35    4 C34  C36  H6   H7
CONECT      C36    4 C35  N37  H8   H9
CONECT      N37    3 C36  H10  H11
CONECT      C8     3 C7   N9   H13
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H14
CONECT      C2'    4 C1'  C3'  H15  H16
CONECT      C3'    4 C2'  O3'  C4'  H17
CONECT      O3'    2 C3'  H18
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H19
CONECT      C5'    4 C4'  O5'  H20  H21
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H22
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H23
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O2G  O1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H24
CONECT      O1G    2 PG   H25
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 N37
CONECT      H11    1 N37
CONECT      H13    1 C8
CONECT      H14    1 C1'
CONECT      H15    1 C2'
CONECT      H16    1 C2'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C4'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
xxCONECT      H22    1 O1A
xxCONECT      H23    1 O2B
xxCONECT      H24    1 O2G
xxCONECT      H25    1 O1G
END   
HET    0L7             61
HETNAM     0L7 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-h
HETNAM   2 0L7 ydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phospho
HETNAM   3 0L7 ryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrr
HETNAM   4 0L7 olo[2,3-d]pyrimidin-4-one
FORMUL      0L7    C16 H24 N5 O13 P3

RESIDUE   0L8     34
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   BR1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  O14
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  H6
CONECT      C13    3 C5   C14  C17
CONECT      O14    2 C10  H7
CONECT      BR1    1 C3
CONECT      C16    4 C1   O17  H8   H9
CONECT      O17    2 C16  H10
CONECT      C14    3 C13  C15  H11
CONECT      C17    3 C13  O1   H12
CONECT      C15    3 C14  O1   H13
CONECT      O1     2 C17  C15
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 O14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 O17
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C15
END   
HET    0L8             34
HETNAM     0L8 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-o
HETNAM   2 0L8 l
FORMUL      0L8    C17 H13 Br1 O3

RESIDUE   0L9     40
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C20  C18
CONECT      C20    3 C19  C21  H1
CONECT      C21    3 C20  C10  H2
CONECT      C18    3 C19  C17  H3
CONECT      C17    3 C18  C10  H4
CONECT      C10    3 C21  C17  C9
CONECT      C9     3 C10  C8   C5
CONECT      C8     3 C9   C11  C7
CONECT      C11    4 C8   O13  C12  H5
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  H6   H7   H8
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H9
CONECT      O2     1 C12
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H10
CONECT      C1     3 C6   BR   C2
CONECT      BR     1 C1
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C5   C3   N
CONECT      N      2 C4   C7
CONECT      C7     3 C8   N    C16
CONECT      C16    4 C7   H13  H14  H15
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 O1
CONECT      H10    1 C6
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
END   
HET    0L9             40
HETNAM     0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]
HETNAM   2 0L9 (methoxy)ethanoic acid
FORMUL      0L9    C19 H15 Br1 Cl1 N1 O3

RESIDUE   0LA     31
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C9A  H2
CONECT      C9A    3 C1   N9   C4A
CONECT      N9     3 C9A  C8A  H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C9A  C4   C4B
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8A    3 N9   C4B  C8
CONECT      C8     3 C8A  C7   H7
CONECT      C7     3 C6   C8   C10
CONECT      C10    4 C7   C14  C11  H8
CONECT      C14    4 C10  H9   H10  H11
CONECT      C11    3 C10  O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H12
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 N9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 O12
END   
HET    0LA             31
HETSYN     0LA (S)-carprofen
HETNAM     0LA (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
FORMUL      0LA    C15 H12 Cl1 N1 O2

RESIDUE   0LB     56
CONECT      N29    1 C28
CONECT      C28    2 N29  C25
CONECT      C25    4 C28  C27  C26  N24
CONECT      C27    4 C25  C26  H3   H4
CONECT      C26    4 C25  C27  H5   H6
CONECT      N24    3 C25  C22  H7
CONECT      C22    3 N24  O23  C18
CONECT      O23    1 C22
CONECT      C18    4 C22  C16  C20  H8
CONECT      C16    4 C18  C17  H9   H10
CONECT      C20    4 C18  C21  C14  H11
CONECT      C21    4 C20  C19  H12  H13
CONECT      C19    4 C21  C17  H14  H15
CONECT      C17    4 C16  C19  H16  H17
CONECT      C14    3 C20  O15  N8
CONECT      O15    1 C14
CONECT      N8     3 C14  C10  C7
CONECT      C10    4 N8   C12  H18  H19
CONECT      C12    4 C10  N11  H20  H21
CONECT      N11    3 C12  C9   C2
CONECT      C9     4 N11  C7   H22  H23
CONECT      C7     4 N8   C9   H24  H25
CONECT      C2     3 N11  C4   C1
CONECT      C4     3 C2   C6   H26
CONECT      C6     3 C4   C5   H27
CONECT      C5     3 C6   F13  C3
CONECT      F13    1 C5
CONECT      C3     3 C5   C1   H28
CONECT      C1     3 C2   C3   H29
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 N24
CONECT      H8     1 C18
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C4
CONECT      H27    1 C6
CONECT      H28    1 C3
CONECT      H29    1 C1
END   
HET    0LB             56
HETNAM     0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)pi
HETNAM   2 0LB perazin-1-yl]carbonyl}cyclohexanecarboxamide
FORMUL      0LB    C22 H27 F1 N4 O2

RESIDUE   0LC     55
CONECT      O24    1 C23
CONECT      C23    3 O24  N25  C18
CONECT      N25    3 C23  C26  H1
CONECT      C26    4 N25  C29  C28  C27
CONECT      C29    2 C26  N30
CONECT      N30    1 C29
CONECT      C28    4 C26  C27  H4   H5
CONECT      C27    4 C26  C28  H6   H7
CONECT      C18    4 C23  C19  C17  H8
CONECT      C19    4 C18  C20  H9   H10
CONECT      C20    4 C19  C22  H11  H12
CONECT      C22    4 C20  C21  H13  H14
CONECT      C21    4 C22  C17  H15  H16
CONECT      C17    4 C18  C21  C15  H17
CONECT      C15    3 C17  O16  N10
CONECT      O16    1 C15
CONECT      N10    3 C15  C12  C11
CONECT      C12    4 N10  C13  H18  H19
CONECT      C13    4 C12  C1   H20  H21
CONECT      C1     3 C13  C2   N3
CONECT      C11    4 N10  C2   H22  H23
CONECT      C2     3 C1   C11  C5
CONECT      C5     3 C2   C7   C4
CONECT      C7     3 C5   C6   H24
CONECT      C6     3 C7   F14  C8
CONECT      F14    1 C6
CONECT      C8     3 C6   C9   H25
CONECT      C9     3 C8   C4   H26
CONECT      C4     3 C5   C9   N3
CONECT      N3     3 C1   C4   H27
CONECT      H1     1 N25
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C17
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 N3
END   
HET    0LC             55
HETNAM     0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tet
HETNAM   2 0LC rahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexane
HETNAM   3 0LC carboxamide
FORMUL      0LC    C23 H25 F1 N4 O2

RESIDUE   0LD     53
CONECT      C33    3 C32  C28  H1
CONECT      C32    3 C33  C31  H2
CONECT      C4     3 C20  C3   H3
CONECT      C13    4 C19  O24  H4   H5
CONECT      C20    3 C4   C16  C22
CONECT      C21    3 C19  N12  H6
CONECT      C18    3 C19  C17  C14
CONECT      C16    3 C20  N11  H7
CONECT      C19    3 C13  C21  C18
CONECT      C31    3 C32  C30  H8
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C30  C28  H10
CONECT      C28    3 C33  C29  N11
CONECT      C17    3 C18  C15  O26
CONECT      C15    3 C17  C1   N12
CONECT      C22    3 C20  N10  N9
CONECT      C3     3 C4   C2   N8
CONECT      C2     3 C3   N9   O5
CONECT      C1     4 C15  H11  H12  H13
CONECT      C14    4 C18  N8   H14  H15
CONECT      N12    2 C21  C15
CONECT      N10    2 C22  N11
CONECT      N11    3 C16  C28  N10
CONECT      N9     3 C22  C2   O25
CONECT      N8     3 C3   C14  H16
CONECT      O6     2 P23  H17
CONECT      O27    1 P23
CONECT      O5     1 C2
CONECT      O7     2 P23  H18
CONECT      O26    2 C17  H19
CONECT      O25    2 N9   H20
CONECT      O24    2 C13  P23
CONECT      P23    4 O6   O27  O7   O24
CONECT      H1     1 C33
CONECT      H2     1 C32
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C21
CONECT      H7     1 C16
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 N8
xxCONECT      H17    1 O6
xxCONECT      H18    1 O7
CONECT      H19    1 O26
CONECT      H20    1 O25
END   
HET    0LD             53
HETNAM     0LD (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H
HETNAM   2 0LD -pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyri
HETNAM   3 0LD din-3-yl)methyl dihydrogen phosphate
FORMUL      0LD    C20 H20 N5 O7 P1

RESIDUE   0LF     40
CONECT      N      3 CA   CD   H2
CONECT      CA     4 N    C    CB   H02
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CD     4 N    CG   H33  H32
CONECT      CG     4 CD   CB   O26  H34
CONECT      CB     4 CA   CG   H36  H35
CONECT      O26    2 CG   C27
CONECT      C27    4 O26  C28  H44  H43
CONECT      C28    4 C27  C29  H46  H45
CONECT      C29    4 C28  C30  H48  H47
CONECT      C30    4 C29  C31  H49  H50
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H51
CONECT      C33    3 C32  C34  H52
CONECT      C34    3 C33  C35  H53
CONECT      C35    3 C34  C36  H54
CONECT      C36    3 C31  C35  H
CONECT      H02    1 CA
CONECT      H33    1 CD
CONECT      H32    1 CD
CONECT      H34    1 CG
CONECT      H36    1 CB
CONECT      H35    1 CB
CONECT      H44    1 C27
CONECT      H43    1 C27
CONECT      H46    1 C28
CONECT      H45    1 C28
CONECT      H48    1 C29
CONECT      H47    1 C29
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 C32
CONECT      H52    1 C33
CONECT      H53    1 C34
CONECT      H54    1 C35
CONECT      H      1 C36
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0LF             40
HETNAM     0LF (4R)-4-(4-phenylbutoxy)-L-proline
FORMUL      0LF    C15 H21 N1 O3

RESIDUE   0LG     90
CONECT      O14    1 S11
CONECT      S11    4 O14  O13  C12  N7
CONECT      O13    1 S11
CONECT      C12    4 S11  H1   H2   H3
CONECT      N7     3 S11  C10  C6
CONECT      C10    4 N7   H4   H5   H6
CONECT      C6     3 N7   C1   C5
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   C9
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C2   C4   H9
CONECT      C8     3 C4   O15  N16
CONECT      O15    1 C8
CONECT      N16    3 C8   C17  H10
CONECT      C17    4 N16  C18  C22  H11
CONECT      C18    4 C17  C19  O21  H12
CONECT      C19    4 C18  N20  H13  H14
CONECT      N20    3 C19  C37  H15
CONECT      C37    4 N20  C38  H17  H18
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  C40  H19
CONECT      C40    3 C39  C44  C41
CONECT      C44    4 C40  C45  C46  H20
CONECT      C45    4 C44  H21  H22  H23
CONECT      C46    4 C44  H24  H25  H26
CONECT      C41    3 C40  C42  H27
CONECT      C42    3 C41  C43  H28
CONECT      C43    3 C38  C42  H29
CONECT      O21    2 C18  H30
CONECT      C22    4 C17  O34  H31  H32
CONECT      O34    2 C22  C35
CONECT      C35    4 O34  C36  H33  H34
CONECT      C36    3 C35  C33  H35
CONECT      C33    3 C36  C26  H36
CONECT      C26    4 C33  C25  H37  H38
CONECT      C25    4 C26  N23  C27  H39
CONECT      N23    3 C25  C9   H40
CONECT      C9     3 C2   N23  O24
CONECT      O24    1 C9
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H41
CONECT      C29    3 C28  C30  H42
CONECT      C30    3 C29  C31  H43
CONECT      C31    3 C30  C32  H44
CONECT      C32    3 C27  C31  H45
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C1
CONECT      H8     1 C5
CONECT      H9     1 C3
CONECT      H10    1 N16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N20
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C39
CONECT      H20    1 C44
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H27    1 C41
CONECT      H28    1 C42
CONECT      H29    1 C43
CONECT      H30    1 O21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C33
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C25
CONECT      H40    1 N23
CONECT      H41    1 C28
CONECT      H42    1 C29
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C32
END   
HET    0LG             90
HETNAM     0LG N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)ben
HETNAM   2 0LG zyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazab
HETNAM   3 0LG icyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-m
HETNAM   4 0LG ethylmethanesulfonamide
FORMUL      0LG    C35 H44 N4 O6 S1

RESIDUE   0LH     24
CONECT      CAG    3 CAF  NAL  H1
CONECT      CAF    3 CAG  CAJ  H2
CONECT      CAJ    3 CAF  CAD  CAK
CONECT      CAD    3 CAJ  CAB  H3
CONECT      CAB    3 CAD  CAC  H4
CONECT      CAC    3 CAB  CAE  H5
CONECT      CAE    3 CAC  CAK  H6
CONECT      CAK    3 CAJ  CAE  NAL
CONECT      NAL    3 CAG  CAK  CAI
CONECT      CAI    4 NAL  CAH  H7   H8
CONECT      CAH    4 CAI  NAA  H9   H10
CONECT      NAA    3 CAH  H11  H12
CONECT      H1     1 CAG
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 NAA
CONECT      H12    1 NAA
END   
HET    0LH             24
HETNAM     0LH 2-(1H-indol-1-yl)ethanamine
FORMUL      0LH    C10 H12 N2

RESIDUE   0LI     66
CONECT      N1     2 C84  C1
CONECT      N3     3 C20  C21  C24
CONECT      C4     2 C5   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 N2   C14  C18
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  C19
CONECT      C20    4 N3   C16  H20 H20A
CONECT      C21    4 N3   C22  H21 H21A
CONECT      C22    4 C21  N4   H22 H22A
CONECT      C24    4 N3   C23  H24 H24A
CONECT      C81    3 C82  C84  H81
CONECT      C82    3 C81  C83  H82
CONECT      C83    3 C82  N81  H83
CONECT      N81    2 C83  N82
CONECT      N82    3 N81  C84  C2
CONECT      C84    3 N1   C81  N82
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 N82  C1   C3
CONECT      C3     2 C4   C2
CONECT      C9     3 C8   C10  C12
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    3 C9   O1   N2
CONECT      O1     1 C12
CONECT      N2     3 C13  C12  HN2
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C17  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      C23    4 C24  N4   H23 H23A
CONECT      C25    4 N4   H25 H25A H25B
CONECT      N4     3 C22  C23  C25
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H81    1 C81
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    0LI             66
HETSYN     0LI Ponatinib
HETNAM     0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[
HETNAM   2 0LI (4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen
HETNAM   3 0LI yl}benzam ide
FORMUL      0LI    C29 H27 F3 N6 O1

RESIDUE   0LJ     44
CONECT      C10    3 N09  O11  C12
CONECT      C15    4 N13  C16  C19  H1
CONECT      C17    4 C16  C18  H2   H3
CONECT      C21    3 C22  C18  H4
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C19  C23  H6
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  CL7
CONECT      C03    3 C02  C04  F08
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  H9
CONECT      CL7    1 C02
CONECT      F08    1 C03
CONECT      N09    3 C10  C05  H10
CONECT      O11    1 C10
CONECT      C12    3 C10  N13  O14
CONECT      N13    3 C15  C12  H11
CONECT      O14    1 C12
CONECT      C16    4 C15  C17  N20  H12
CONECT      C18    3 C17  C21  C19
CONECT      C19    3 C15  C24  C18
CONECT      N20    3 C16  C25  H13
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 N20  N26  N27
CONECT      N26    2 C25  H15
CONECT      N27    3 C25  H16  H17
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 N09
CONECT      H11    1 N13
CONECT      H12    1 C16
CONECT      H13    1 N20
CONECT      H14    1 C23
CONECT      H15    1 N26
CONECT      H16    1 N27
CONECT      H17    1 N27
END   
HET    0LJ             44
HETNAM     0LJ N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]
HETNAM   2 0LJ -N'-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      0LJ    C18 H17 Cl1 F1 N5 O2

RESIDUE   0LK     44
CONECT      C13    3 C12  N14  O16
CONECT      C15    3 C22  N14  C18
CONECT      C20    3 C21  C19  CL
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C15  C21  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C03  C08  N11  H6
CONECT      C08    4 C07  C09  N10  H7
CONECT      C09    4 C04  C08  H8   H9
CONECT      N10    3 C08  C25  H10
CONECT      N11    3 C07  C12  H11
CONECT      C12    3 C13  N11  O17
CONECT      N14    3 C13  C15  H12
CONECT      O16    1 C13
CONECT      O17    1 C12
CONECT      C18    3 C15  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      CL     1 C20
CONECT      F24    1 C21
CONECT      C25    3 N10  N26  N27
CONECT      N26    3 C25  H15  H16
CONECT      N27    2 C25  H17
CONECT      H1     1 C22
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT      H12    1 N14
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 N26
CONECT      H16    1 N26
CONECT      H17    1 N27
END   
HET    0LK             44
HETNAM     0LK N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]
HETNAM   2 0LK -N'-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      0LK    C18 H17 Cl1 F1 N5 O2

RESIDUE   0LL     39
CONECT      C13    3 C12  N14  O16
CONECT      C15    3 C22  N14  C18
CONECT      C20    3 C21  C19  CL
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C15  C21  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C03  C08  N11  H6
CONECT      C08    4 C07  C09  N10  H7
CONECT      C09    4 C04  C08  H8   H9
CONECT      N10    3 C08  H10  H11
CONECT      N11    3 C07  C12  H13
CONECT      C12    3 C13  N11  O17
CONECT      N14    3 C13  C15  H14
CONECT      O16    1 C13
CONECT      O17    1 C12
CONECT      C18    3 C15  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      CL     1 C20
CONECT      F24    1 C21
CONECT      H1     1 C22
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 N10
CONECT      H11    1 N10
CONECT      H13    1 N11
CONECT      H14    1 N14
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    0LL             39
HETNAM     0LL N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chl
HETNAM   2 0LL oro-3-fluorophenyl)ethanediamide
FORMUL      0LL    C17 H15 Cl1 F1 N3 O2

RESIDUE   0LM     50
CONECT      C10    3 C08  N11  O12
CONECT      C13    4 N11  C14  C18  H1
CONECT      C15    4 C21  C22  C14  N16
CONECT      C17    4 C20  N16  C18  C19
CONECT      C20    4 C17  H2   H3   H4
CONECT      C21    4 C15  H5   H6   H7
CONECT      C22    4 C15  H8   H9   H10
CONECT      C01    3 C02  C06  H11
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C02  C04  F25
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H13
CONECT      N07    3 C05  C08  H14
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      N11    3 C10  C13  H15
CONECT      O12    1 C10
CONECT      C14    4 C13  C15  H16  H17
CONECT      N16    3 C15  C17  C23
CONECT      C18    4 C13  C17  H19  H20
CONECT      C19    4 C17  H21  H22  H23
CONECT      C23    4 N16  H24  H25  H26
CONECT      CL     1 C02
CONECT      F25    1 C03
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 N07
CONECT      H15    1 N11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
END   
HET    0LM             50
HETNAM     0LM N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpi
HETNAM   2 0LM peridin-4-yl)ethanediamide
FORMUL      0LM    C18 H25 Cl1 F1 N3 O2

RESIDUE   0LN     80
CONECT      O36    1 C34
CONECT      C34    3 O36  N35  C19
CONECT      N35    3 C34  C38  C37
CONECT      C38    4 N35  H1   H2   H3
CONECT      C37    4 N35  C39  H4   H5
CONECT      C39    4 C37  C40  H6   H7
CONECT      C40    4 C39  C41  H8   H9
CONECT      C41    4 C40  N31  H10  H11
CONECT      N31    3 C41  C42  S30
CONECT      C42    4 N31  H12  H13  H14
CONECT      S30    4 N31  O32  O33  N29
CONECT      O32    1 S30
CONECT      O33    1 S30
CONECT      N29    3 S30  C27  H15
CONECT      C27    3 N29  O28  C1
CONECT      O28    1 C27
CONECT      C1     3 C27  C6   C2
CONECT      C19    3 C34  C20  C18
CONECT      C20    4 C19  N9   H16  H17
CONECT      N9     3 C20  C5   C8
CONECT      C5     3 N9   C6   C4
CONECT      C6     3 C1   C5   H18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C24  C16
CONECT      C24    3 C17  C23  H20
CONECT      C23    3 C24  O25  C22
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  H21  H22  H23
CONECT      C22    3 C23  C21  H24
CONECT      C21    3 C22  C16  H25
CONECT      C16    3 C17  C21  C8
CONECT      C8     3 N9   C16  C7
CONECT      C7     3 C8   C4   C10
CONECT      C4     3 C5   C7   C3
CONECT      C3     3 C4   C2   H26
CONECT      C2     3 C1   C3   H27
CONECT      C10    4 C7   C15  C11  H28
CONECT      C15    4 C10  C14  H29  H30
CONECT      C14    4 C15  C13  H31  H32
CONECT      C13    4 C14  C12  H33  H34
CONECT      C12    4 C13  C11  H35  H36
CONECT      C11    4 C10  C12  H37  H38
CONECT      H1     1 C38
CONECT      H2     1 C38
CONECT      H3     1 C38
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C39
CONECT      H7     1 C39
CONECT      H8     1 C40
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 C41
CONECT      H12    1 C42
CONECT      H13    1 C42
CONECT      H14    1 C42
CONECT      H15    1 N29
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C6
CONECT      H19    1 C18
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C22
CONECT      H25    1 C21
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 C10
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C11
CONECT      H38    1 C11
END   
HET    0LN             80
HETNAM     0LN 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methano
HETNAM   2 0LN iminothioiminobutanoiminomethano)indolo[2,1-a][2]benzaz
HETNAM   3 0LN epine-14,23-dione 16,16-dioxide
FORMUL      0LN    C32 H38 N4 O5 S1

RESIDUE   0LO     24
CONECT      CAF    3 CAD  CAN  H1
CONECT      CAD    3 CAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAG  H4
CONECT      CAG    3 CAE  CAN  H5
CONECT      CAN    3 CAF  CAG  CAO
CONECT      CAO    3 CAN  CAJ  CAI
CONECT      CAJ    3 CAO  CAM  H6
CONECT      CAI    3 CAO  NAK  H7
CONECT      NAK    2 CAI  CAH
CONECT      CAH    3 NAK  CAM  H8
CONECT      CAM    3 CAJ  CAH  CAL
CONECT      CAL    3 CAM  OAB  OAA
CONECT      OAB    2 CAL  H9
CONECT      OAA    1 CAL
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 OAB
END   
HET    0LO             24
HETNAM     0LO 5-phenylpyridine-3-carboxylic acid
FORMUL      0LO    C12 H9 N1 O2

RESIDUE   0LP     54
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    3 C11  O10  N5
CONECT      O10    1 C10
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      O6     2 C6   C2
CONECT      C2     3 O6   C1   C3
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      C3     3 C4   C2   CAQ
CONECT      CAQ    4 C3   CAI  H17  H18
CONECT      CAI    3 CAQ  CAJ  H19
CONECT      CAJ    3 CAI  CAX  H20
CONECT      CAX    3 CAJ  CAN  CAO
CONECT      CAN    3 CAX  CAL  H21
CONECT      CAL    3 CAN  CAK  H22
CONECT      CAK    3 CAL  CAM  H23
CONECT      CAM    3 CAK  CAO  H24
CONECT      CAO    3 CAX  CAM  H25
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT     HO1B    1 O1B
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAI
CONECT      H20    1 CAJ
CONECT      H21    1 CAN
CONECT      H22    1 CAL
CONECT      H23    1 CAK
CONECT      H24    1 CAM
CONECT      H25    1 CAO
END   
HET    0LP             54
HETSYN     0LP 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-pheny
HETSYN   2 0LP lprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
HETNAM     0LP 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylpro
HETNAM   2 0LP p-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
FORMUL      0LP    C20 H25 N1 O8

RESIDUE   0LQ     66
CONECT      C1     4 N1   C17  C19  H1
CONECT      N1     3 C1   C2   C20
CONECT      C2     3 N1   O1   C3
CONECT      O1     1 C2
CONECT      C3     3 C2   O2   N2
CONECT      O2     1 C3
CONECT      N2     3 C3   C4   C17
CONECT      C4     4 N2   C5   C11  H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C11  C15  H12
CONECT      C17    4 C1   N2   C18  H13
CONECT      C18    4 C17  N3   H14  H15
CONECT      N3     3 C18  C19  H16
CONECT      C19    4 C1   N3   H18  H19
CONECT      C20    4 N1   C21  C27  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      C27    3 C20  C28  C32
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C27  C31  H30
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 N3
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
END   
HET    0LQ             66
HETNAM     0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3
HETNAM   2 0LQ ,4-b]pyrazine-2,3-dione
FORMUL      0LQ    C32 H29 N3 O2

RESIDUE   0LR     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C3   C8   C10  H6
CONECT      C8     4 C7   C12  O13  H7
CONECT      C9     4 C10  N11  H8   H9
CONECT      C10    4 C7   C9   H10  H11
CONECT      N11    3 C9   C12  H12
CONECT      C12    4 C8   N11  H14  H15
CONECT      O13    2 C8   C14
CONECT      C14    4 O13  C15  H16  H17
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  C20  H19
CONECT      C18    3 C15  C19  H20
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C17  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    0LR             47
HETNAM     0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
FORMUL      0LR    C22 H23 N1 O1

RESIDUE   0LS     52
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C3   H3   H4
CONECT      C3     4 C2   C4   C8   H5
CONECT      C4     4 C3   C5   C6   H6
CONECT      C5     4 N1   C4   H7   H8
CONECT      C6     4 C4   C7   H9   H10
CONECT      C7     3 C6   C22  C26
CONECT      C8     4 C3   N9   H11  H12
CONECT      N9     3 C8   C10  C11
CONECT      C10    3 N9   C12  C16
CONECT      C11    3 N9   C17  C21
CONECT      C12    3 C10  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  CL2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C17    3 C11  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C11  C20  H21
CONECT      C22    3 C7   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C7   C25  H26
CONECT      CL2    1 C14
CONECT      H1     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    0LS             52
HETNAM     0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-
HETNAM   2 0LS phenylaniline
FORMUL      0LS    C24 H25 Cl1 N2

RESIDUE   0LT     71
CONECT      C1     3 N2   C4   O10
CONECT      N2     3 C1   C3   C14
CONECT      C3     4 N2   C5   H1   H2
CONECT      C4     3 C1   C6   C12
CONECT      C5     4 C3   C9   C16  H3
CONECT      C6     3 C4   C7   H4
CONECT      C7     3 C6   C11  O18
CONECT      N8     3 C16  C17  H5
CONECT      C9     4 C5   C13  C17  H7
CONECT      O10    1 C1
CONECT      C11    3 C7   C15  O20
CONECT      C12    3 C4   C15  H8
CONECT      C13    4 C9   C19  H9   H10
CONECT      C14    4 N2   C25  C26  H11
CONECT      C15    3 C11  C12  H12
CONECT      C16    4 C5   N8   H13  H14
CONECT      C17    4 N8   C9   H15  H16
CONECT      O18    2 C7   C23
CONECT      C19    3 C13  C27  C28
CONECT      O20    2 C11  C29
CONECT      C21    4 C23  C24  H17  H18
CONECT      O22    2 C24  C30
CONECT      C23    4 O18  C21  H19  H20
CONECT      C24    4 C21  O22  H21  H22
CONECT      C25    4 C14  H23  H24  H25
CONECT      C26    4 C14  H26  H27  H28
CONECT      C27    3 C19  C31  H29
CONECT      C28    3 C19  C32  H30
CONECT      C29    4 O20  H31  H32  H33
CONECT      C30    4 O22  H34  H35  H36
CONECT      C31    3 C27  C33  H37
CONECT      C32    3 C28  C33  H38
CONECT      C33    3 C31  C32  H39
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N8
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C33
END   
HET    0LT             71
HETNAM     0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3
HETNAM   2 0LT -(3-methoxypropoxy)-N-(propan-2-yl)benzamide
FORMUL      0LT    C27 H38 N2 O4

RESIDUE   0LU     46
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C5   C6   H1
CONECT      C3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H2
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   C12  H3   H4
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C13  H5
CONECT      C9     3 C4   C13  H6
CONECT      C10    3 C5   S7   C14
CONECT      C11    3 C5   C15  H7
CONECT      C12    4 C6   C16  O17  H8
CONECT      C13    3 C8   C9   H9
CONECT      C14    3 C10  C18  H10
CONECT      C15    3 C11  C18  H11
CONECT      C16    4 C12  N19  H12  H13
CONECT      O17    2 C12  H14
CONECT      C18    3 C14  C15  H15
CONECT      N19    3 C16  C20  C21
CONECT      C20    4 N19  C22  H17  H18
CONECT      C21    4 N19  C23  H19  H20
CONECT      C22    4 C20  C23  H21  H22
CONECT      C23    4 C21  C22  H23  H24
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 O17
CONECT      H15    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    0LU             46
HETNAM     0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-
HETNAM   2 0LU 2-ol
FORMUL      0LU    C20 H23 N1 O1 S1

RESIDUE   0LV     27
CONECT      CAH    4 CAM  CAK  H1   H2
CONECT      CAM    4 CAH  CAA  CAB  OAI
CONECT      CAA    4 CAM  H3   H4   H5
CONECT      CAB    4 CAM  H6   H7   H8
CONECT      OAI    2 CAM  CAL
CONECT      CAL    3 OAI  CAK  CAJ
CONECT      CAK    3 CAH  CAL  CAF
CONECT      CAF    3 CAK  CAD  H9
CONECT      CAD    3 CAF  CAE  H10
CONECT      CAE    3 CAD  CAJ  H11
CONECT      CAJ    3 CAL  CAE  CAG
CONECT      CAG    4 CAJ  OAC  H12  H13
CONECT      OAC    2 CAG  H14
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAF
CONECT      H10    1 CAD
CONECT      H11    1 CAE
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 OAC
END   
HET    0LV             27
HETNAM     0LV (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
FORMUL      0LV    C11 H14 O2

RESIDUE   0LW     46
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C5   C6   H1
CONECT      C3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H2
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   C12  H3   H4
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C13  H5
CONECT      C9     3 C4   C13  H6
CONECT      C10    3 C5   S7   C14
CONECT      C11    3 C5   C15  H7
CONECT      C12    4 C6   C16  O17  H8
CONECT      C13    3 C8   C9   H9
CONECT      C14    3 C10  C18  H10
CONECT      C15    3 C11  C18  H11
CONECT      C16    4 C12  N19  H12  H13
CONECT      O17    2 C12  H14
CONECT      C18    3 C14  C15  H15
CONECT      N19    3 C16  C20  C21
CONECT      C20    4 N19  C22  H17  H18
CONECT      C21    4 N19  C23  H19  H20
CONECT      C22    4 C20  C23  H21  H22
CONECT      C23    4 C21  C22  H23  H24
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 O17
CONECT      H15    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    0LW             46
HETNAM     0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-
HETNAM   2 0LW 2-ol
FORMUL      0LW    C20 H23 N1 O1 S1

RESIDUE   0LX     57
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H1
CONECT      O04    2 N03  H2
CONECT      C05    4 C02  C06  C19  H3
CONECT      C06    4 C05  C07  H4   H5
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C08  N10  H10  H11
CONECT      N10    3 C09  C11  H12
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  F18
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C12  C16  H19
CONECT      F18    1 C15
CONECT      C19    4 C05  C20  H20  H21
CONECT      C20    4 C19  O21  C23  H22
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H23  H24  H25
CONECT      C23    3 C20  C24  C28
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  F29
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C23  C27  H29
CONECT      F29    1 C26
CONECT      H1     1 N03
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 N10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C28
END   
HET    0LX             57
HETNAM     0LX (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluoropheny
HETNAM   2 0LX l)-2-methoxyethyl]-N-hydroxyhexanamide
FORMUL      0LX    C22 H28 F2 N2 O3

RESIDUE   0LY     47
CONECT      C2     3 C7   C3   BR
CONECT      C7     3 C2   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   N8   C4
CONECT      N8     3 C5   C9   H3
CONECT      C9     3 N8   O23  C10
CONECT      O23    1 C9
CONECT      C10    3 C9   O22  N11
CONECT      O22    1 C10
CONECT      N11    3 C10  C12  H4
CONECT      C12    4 N11  C17  C13  H5
CONECT      C17    4 C12  C16  H6   H7
CONECT      C16    4 C17  C21  C20  N15
CONECT      C21    4 C16  H8   H9   H10
CONECT      C20    4 C16  H11  H12  H13
CONECT      N15    3 C16  C14  H14
CONECT      C14    4 N15  C19  C18  C13
CONECT      C19    4 C14  H16  H17  H18
CONECT      C18    4 C14  H19  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C2   C4   H25
CONECT      BR     1 C2
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 N8
CONECT      H4     1 N11
CONECT      H5     1 C12
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N15
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C4
CONECT      H25    1 C3
END   
HET    0LY             47
HETSYN     0LY NBD-557
HETNAM     0LY N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl
HETNAM   2 0LY )ethanediamide
FORMUL      0LY    C17 H24 Br1 N3 O2

RESIDUE   0LZ     42
CONECT      N01    3 C02  C15  H1
CONECT      C02    3 N01  C03  O07
CONECT      C03    3 C02  N04  O06
CONECT      N04    3 C03  C05  H2
CONECT      C05    3 N04  C08  C12
CONECT      O06    1 C03
CONECT      O07    1 C02
CONECT      C08    3 C05  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  CL1
CONECT      C11    3 C10  C12  F14
CONECT      C12    3 C05  C11  H5
CONECT      CL1    1 C10
CONECT      F14    1 C11
CONECT      C15    4 N01  C16  H7   H6
CONECT      C16    4 C15  N17  C21  H8
CONECT      N17    3 C16  C18  H9
CONECT      C18    4 N17  C19  H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  C25
CONECT      C22    3 C20  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C21  C24  H18
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H7     1 C15
CONECT      H6     1 C15
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
END   
HET    0LZ             42
HETNAM     0LZ N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydro
HETNAM   2 0LZ isoquinolin-1-ylmethyl]ethanediamide
FORMUL      0LZ    C18 H17 Cl1 F1 N3 O2

RESIDUE   0M1     43
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  F08
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  H3
CONECT      CL1    1 C01
CONECT      F08    1 C02
CONECT      N09    3 C04  C10  H4
CONECT      C10    3 N09  C11  O14
CONECT      C11    3 C10  N12  O13
CONECT      N12    3 C11  C15  H5
CONECT      O13    1 C11
CONECT      O14    1 C10
CONECT      C15    4 N12  C16  H6   H7
CONECT      C16    4 C15  C17  O20  H8
CONECT      C17    4 C16  O18  C21  H9
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  O20  C23  C24
CONECT      O20    2 C16  C19
CONECT      C21    4 C17  N22  H10  H11
CONECT      N22    3 C21  H12  H13
CONECT      C23    4 C19  H15  H16  H17
CONECT      C24    4 C19  H18  H19  H20
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 N09
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 N22
CONECT      H13    1 N22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
END   
HET    0M1             43
HETNAM     0M1 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4
HETNAM   2 0M1 -yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      0M1    C15 H19 Cl1 F1 N3 O4

RESIDUE   0M2     42
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C4     4 C1   N9   H1   H2
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   N9   H3   H4
CONECT      C7     3 C3   N12  C13
CONECT      C8     3 C3   C14  H5
CONECT      N9     3 C4   C6   C15
CONECT      C10    3 C5   N12  C16
CONECT      C11    3 C5   C17  H7
CONECT      N12    3 C7   C10  H8
CONECT      C13    3 C7   C18  H9
CONECT      C14    3 C8   C18  H10
CONECT      C15    4 N9   C19  H11  H12
CONECT      C16    3 C10  C20  H13
CONECT      C17    3 C11  C20  H14
CONECT      C18    3 C13  C14  H15
CONECT      C19    4 C15  C21  O22  H16
CONECT      C20    3 C16  C17  H17
CONECT      C21    4 C19  H18  H19  H20
CONECT      O22    2 C19  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H7     1 C11
CONECT      H8     1 N12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 O22
END   
HET    0M2             42
HETNAM     0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1
HETNAM   2 0M2 H)-yl)propan-2-ol
FORMUL      0M2    C19 H20 N2 O1

RESIDUE   0M3     65
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  H8
CONECT      C12    4 N11  C13  C17  H9
CONECT      C13    4 C12  N14  H10  H11
CONECT      N14    3 C13  C15  H12
CONECT      C15    4 N14  C16  H14  H15
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C12  C16  H17  H18
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H19
CONECT      C21    4 N20  C22  H20  H21
CONECT      C22    4 C21  C23  C29  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C23  C27  H27
CONECT      C29    3 C22  C30  C34
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C29  C33  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 N11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
END   
HET    0M3             65
HETNAM     0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfo
HETNAM   2 0M3 nyl]amino}piperidine-3-carboxamide
FORMUL      0M3    C27 H31 N3 O3 S1

RESIDUE   0M4     42
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  F08
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  H3
CONECT      CL1    1 C01
CONECT      F08    1 C02
CONECT      N09    3 C04  C10  H4
CONECT      C10    3 N09  C11  O14
CONECT      C11    3 C10  N12  O13
CONECT      N12    3 C11  C15  H5
CONECT      O13    1 C11
CONECT      O14    1 C10
CONECT      C15    4 N12  C16  H6   H7
CONECT      C16    4 C15  C17  C20  C21
CONECT      C17    4 C16  N18  H9   H8
CONECT      N18    3 C17  C19  H10
CONECT      C19    4 N18  C20  H12  H13
CONECT      C20    4 C16  C19  C22  H14
CONECT      C21    4 C16  C23  H15  H16
CONECT      C22    4 C20  C23  H18  H17
CONECT      C23    4 C21  C22  H20  H19
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 N09
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H9     1 C17
CONECT      H8     1 C17
CONECT      H10    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H18    1 C22
CONECT      H17    1 C22
CONECT      H20    1 C23
CONECT      H19    1 C23
END   
HET    0M4             42
HETNAM     0M4 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocycl
HETNAM   2 0M4 openta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
FORMUL      0M4    C16 H19 Cl1 F1 N3 O2

RESIDUE   0M5     42
CONECT      C01    3 C02  C06  F
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C02  C04  H01
CONECT      C04    3 C03  C05  H02
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C01  C05  H03
CONECT      C10    4 C11  C09  C13  H08
CONECT      C11    4 C10  C12  H09  H10
CONECT      C15    4 C14  C    H17  H16
CONECT      CL     1 C02
CONECT      F      1 C01
CONECT      N01    3 C05  C07  H04
CONECT      C07    3 N01  O01  C08
CONECT      O01    1 C07
CONECT      C08    3 C07  N02  O
CONECT      N02    3 C08  C09  H05
CONECT      O      1 C08
CONECT      C09    4 C10  N02  H06  H07
CONECT      C12    4 C11  N    H11  H12
CONECT      N      3 C12  C13  C14
CONECT      C13    4 C10  N    H13  H14
CONECT      C14    4 C15  N    C    H15
CONECT      C      4 C15  C14  H    H18
CONECT      H01    1 C03
CONECT      H02    1 C04
CONECT      H03    1 C06
CONECT      H08    1 C10
CONECT      H09    1 C11
CONECT      H10    1 C11
CONECT      H17    1 C15
CONECT      H16    1 C15
CONECT      H04    1 N01
CONECT      H05    1 N02
CONECT      H06    1 C09
CONECT      H07    1 C09
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H      1 C
CONECT      H18    1 C
END   
HET    0M5             42
HETNAM     0M5 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrr
HETNAM   2 0M5 olidin-3-yl]methyl}ethanediamide
FORMUL      0M5    C16 H19 Cl1 F1 N3 O2

RESIDUE   0M6     51
CONECT      CAK    3 CAI  CAV  H1
CONECT      CAI    3 CAK  CAH  H2
CONECT      CAH    3 CAI  CAJ  H3
CONECT      CAJ    3 CAH  CAL  H4
CONECT      CAL    3 CAJ  CAV  H5
CONECT      CAV    3 CAK  CAL  NAP
CONECT      NAP    3 CAV  CAU  H6
CONECT      CAU    3 NAP  SAG  N
CONECT      SAG    1 CAU
CONECT      N      3 CAU  CA   H7
CONECT      CA     4 N    CB   C    H8
CONECT      CB     4 CA   CG   H9   H10
CONECT      CG     4 CB   CD2  CD1  H11
CONECT      CD2    4 CG   H12  H13  H14
CONECT      CD1    4 CG   H15  H16  H17
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    CAZ  H18
CONECT      CAZ    4 NAQ  CAX  CAN  H19
CONECT      CAX    4 CAZ  OAF  H20  H21
CONECT      OAF    2 CAX  H22
CONECT      CAN    4 CAZ  CAM  H23  H24
CONECT      CAM    4 CAN  OAE  H25  H26
CONECT      OAE    2 CAM  H27
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 NAP
CONECT      H7     1 N
CONECT      H8     1 CA
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CG
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CD2
CONECT      H15    1 CD1
CONECT      H16    1 CD1
CONECT      H17    1 CD1
CONECT      H18    1 NAQ
CONECT      H19    1 CAZ
CONECT      H20    1 CAX
CONECT      H21    1 CAX
CONECT      H22    1 OAF
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 OAE
END   
HET    0M6             51
HETSYN     0M6 SNJ-1715, bound form
HETNAM     0M6 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothi
HETNAM   2 0M6 oyl)-L-leucinamide
FORMUL      0M6    C17 H27 N3 O3 S1

RESIDUE   0M7     35
CONECT      O11    2 P3   H1
CONECT      P3     4 O11  O13  O12  C2
CONECT      O13    1 P3
CONECT      O12    2 P3   H2
CONECT      C2     4 P3   P1   C4   H3
CONECT      P1     4 C2   O15  O14  O16
CONECT      O15    2 P1   H4
CONECT      O14    1 P1
CONECT      O16    2 P1   H5
CONECT      C4     4 C2   N5   H6   H7
CONECT      N5     3 C4   C6   H8
CONECT      C6     4 N5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   H18  H19  H20
xxCONECT      H1     1 O11
xxCONECT      H2     1 O12
CONECT      H3     1 C2
xxCONECT      H4     1 O15
xxCONECT      H5     1 O16
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C10
END   
HET    0M7             35
HETNAM     0M7 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0M7    C7 H19 N1 O6 P2

RESIDUE   0M8     41
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O2   O3   C9
CONECT      O2     1 P1
CONECT      O3     2 P1   H2
CONECT      C9     4 P1   P2   C8   H3
CONECT      P2     4 C9   O5   O4   O6
CONECT      O5     1 P2
CONECT      O4     2 P2   H4
CONECT      O6     2 P2   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   C4   H14  H15
CONECT      C4     4 C5   C3   H16  H17
CONECT      C3     4 C4   C2   H18  H19
CONECT      C2     4 C3   C1   H20  H21
CONECT      C1     4 C2   H22  H23  H24
xxCONECT      H1     1 O1
xxCONECT      H2     1 O3
CONECT      H3     1 C9
xxCONECT      H4     1 O4
xxCONECT      H5     1 O6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    0M8             41
HETNAM     0M8 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0M8    C9 H23 N1 O6 P2

RESIDUE   0M9     29
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O3   O2   C9
CONECT      O3     2 P1   H2
CONECT      O2     1 P1
CONECT      C9     4 P1   P2   C8   H3
CONECT      P2     4 C9   O4   O5   O6
CONECT      O4     2 P2   H4
CONECT      O5     2 P2   H5
CONECT      O6     1 P2
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   H14  H15  H16
xxCONECT      H1     1 O1
xxCONECT      H2     1 O3
CONECT      H3     1 C9
xxCONECT      H4     1 O4
xxCONECT      H5     1 O5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C5
END   
HET    0M9             29
HETNAM     0M9 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0M9    C5 H15 N1 O6 P2

RESIDUE   0MA     80
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   C23  C24  C5
CONECT      C23    4 C4  H231 H232 H233
CONECT      C24    4 C4  H241 H242 H243
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C26  C14  C9
CONECT      C26    4 C8  H261 H262 H263
CONECT      C14    4 C8   C27  C15  C13
CONECT      C27    4 C14 H271 H272 H273
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C28  C22  C18
CONECT      C28    3 C17  O28  O29
CONECT      O28    1 C28
CONECT      O29    2 C28 HO29
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    4 C21  C29  C30  C19
CONECT      C29    4 C20 H291 H292 H293
CONECT      C30    4 C20 H301 H302 H303
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C17  C19  C13  H18
CONECT      C13    3 C14  C18  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C5   C9   C25  C1
CONECT      C25    4 C10 H251 H252 H253
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO29    1 O29
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    0MA             80
HETSYN     0MA (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-d
HETSYN   2 0MA ien-28-oic acid
HETNAM     0MA maslinic acid
FORMUL      0MA    C30 H46 O4

RESIDUE   0MB     34
CONECT      NJ     2 SAM  CAO
CONECT      NK     2 CAO  CAP
CONECT      NL     3 CAF  CAG  HL
CONECT      NQ     3 CAI  CAP  C10
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAD    3 CAB  CAN  HAD
CONECT      CAF    4 NL   C9  HAF1 HAF2
CONECT      CAG    4 NL   CAI HAG1 HAG2
CONECT      CAI    4 NQ   CAG HAI1 HAI2
CONECT      SAM    2 NJ   CAP
CONECT      CAN    3 CAE  CAD  CAO
CONECT      CAO    3 NJ   NK   CAN
CONECT      C9     4 CAF  C10 H91C H92C
CONECT      CAP    3 NK   NQ   SAM
CONECT      C10    4 NQ   C9  H101 H102
CONECT      HL     1 NL
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    0MB             34
HETNAM     0MB 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
FORMUL      0MB    C13 H16 N4 S1

RESIDUE   0MC     91
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAA  CBQ  H4   H5
CONECT      CBQ    4 CAQ  CAX  CBT  H6
CONECT      CAX    4 CBQ  CAS  H7   H8
CONECT      CAS    4 CAX  CAU  H9   H10
CONECT      CAU    4 CAS  CBB  H11  H12
CONECT      CBB    4 CAU  CBT  H13  H14
CONECT      CBT    4 CBQ  CBB  OAI  CBJ
CONECT      OAI    2 CBT  H15
CONECT      CBJ    3 CBT  OAG  CBI
CONECT      OAG    1 CBJ
CONECT      CBI    3 CBJ  OAF  N
CONECT      OAF    1 CBI
CONECT      N      3 CBI  CBA  CA
CONECT      CBA    4 N    CAT  H16  H17
CONECT      CAT    4 CBA  CAR  H18  H19
CONECT      CAR    4 CAT  CB   H20  H21
CONECT      CB     4 CAR  CA   H22  H23
CONECT      CA     4 N    CB   C    H24
CONECT      C      3 CA   O    OBF
CONECT      O      1 C
CONECT      OBF    2 C    CBP
CONECT      CBP    4 OBF  CAZ  CBM  H25
CONECT      CAZ    4 CBP  CAV  H26  H27
CONECT      CAV    4 CAZ  CBK  H28  H29
CONECT      CBK    3 CAV  CAO  CAM
CONECT      CAO    3 CBK  CBO  H30
CONECT      CAM    3 CBK  CAN  H31
CONECT      CAN    3 CAM  CBN  H32
CONECT      CBN    3 CAN  OBC  CBO
CONECT      OBC    2 CBN  CAB
CONECT      CAB    4 OBC  H33  H34  H35
CONECT      CBO    3 CAO  CBN  OBD
CONECT      OBD    2 CBO  CAC
CONECT      CAC    4 OBD  H36  H37  H38
CONECT      CBM    3 CBP  CAP  CAL
CONECT      CAP    3 CBM  CBL  H39
CONECT      CAL    3 CBM  CAJ  H40
CONECT      CAJ    3 CAL  CAK  H41
CONECT      CAK    3 CAJ  CBL  H42
CONECT      CBL    3 CAP  CAK  OBE
CONECT      OBE    2 CBL  CAW
CONECT      CAW    4 OBE  CBG  H43  H44
CONECT      CBG    3 CAW  OAH  OAD
CONECT      OAH    1 CBG
CONECT      OAD    2 CBG  H45
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CBQ
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 OAI
CONECT      H16    1 CBA
CONECT      H17    1 CBA
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 CA
CONECT      H25    1 CBP
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAO
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAB
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAC
CONECT      H37    1 CAC
CONECT      H38    1 CAC
CONECT      H39    1 CAP
CONECT      H40    1 CAL
CONECT      H41    1 CAJ
CONECT      H42    1 CAK
CONECT      H43    1 CAW
CONECT      H44    1 CAW
CONECT      H45    1 OAD
END   
HET    0MC             91
HETNAM     0MC {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-
HETNAM   2 0MC 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]
HETNAM   3 0MC carbonyl}oxy)propyl]phenoxy}acetic acid
FORMUL      0MC    C35 H45 N1 O10

RESIDUE   0MD     91
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAA  CBQ  H4   H5
CONECT      CBQ    4 CAQ  CAX  CBT  H6
CONECT      CAX    4 CBQ  CAS  H7   H8
CONECT      CAS    4 CAX  CAU  H9   H10
CONECT      CAU    4 CAS  CBB  H11  H12
CONECT      CBB    4 CAU  CBT  H13  H14
CONECT      CBT    4 CBQ  CBB  OAI  CBJ
CONECT      OAI    2 CBT  H15
CONECT      CBJ    3 CBT  OAG  CBI
CONECT      OAG    1 CBJ
CONECT      CBI    3 CBJ  OAF  N
CONECT      OAF    1 CBI
CONECT      N      3 CBI  CBA  CA
CONECT      CBA    4 N    CAT  H16  H17
CONECT      CAT    4 CBA  CAR  H18  H19
CONECT      CAR    4 CAT  CB   H20  H21
CONECT      CB     4 CAR  CA   H22  H23
CONECT      CA     4 N    CB   C    H24
CONECT      C      3 CA   O    OBF
CONECT      O      1 C
CONECT      OBF    2 C    CBP
CONECT      CBP    4 OBF  CAZ  CBM  H25
CONECT      CAZ    4 CBP  CAV  H26  H27
CONECT      CAV    4 CAZ  CBK  H28  H29
CONECT      CBK    3 CAV  CAO  CAM
CONECT      CAO    3 CBK  CBO  H30
CONECT      CAM    3 CBK  CAN  H31
CONECT      CAN    3 CAM  CBN  H32
CONECT      CBN    3 CAN  OBC  CBO
CONECT      OBC    2 CBN  CAB
CONECT      CAB    4 OBC  H33  H34  H35
CONECT      CBO    3 CAO  CBN  OBD
CONECT      OBD    2 CBO  CAC
CONECT      CAC    4 OBD  H36  H37  H38
CONECT      CBM    3 CBP  CAP  CAL
CONECT      CAP    3 CBM  CBL  H39
CONECT      CAL    3 CBM  CAJ  H40
CONECT      CAJ    3 CAL  CAK  H41
CONECT      CAK    3 CAJ  CBL  H42
CONECT      CBL    3 CAP  CAK  OBE
CONECT      OBE    2 CBL  CAW
CONECT      CAW    4 OBE  CBG  H43  H44
CONECT      CBG    3 CAW  OAH  OAD
CONECT      OAH    1 CBG
CONECT      OAD    2 CBG  H45
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CBQ
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 OAI
CONECT      H16    1 CBA
CONECT      H17    1 CBA
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 CA
CONECT      H25    1 CBP
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAO
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAB
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAC
CONECT      H37    1 CAC
CONECT      H38    1 CAC
CONECT      H39    1 CAP
CONECT      H40    1 CAL
CONECT      H41    1 CAJ
CONECT      H42    1 CAK
CONECT      H43    1 CAW
CONECT      H44    1 CAW
CONECT      H45    1 OAD
END   
HET    0MD             91
HETNAM     0MD {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-
HETNAM   2 0MD 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]
HETNAM   3 0MD carbonyl}oxy)propyl]phenoxy}acetic acid
FORMUL      0MD    C35 H45 N1 O10

RESIDUE   0ME     46
CONECT      C1     3 C2   C4   C8
CONECT      C2     3 C1   O3   C7
CONECT      O3     2 C2   C10
CONECT      C4     4 C1   C9   C15  H1
CONECT      C5     3 C6   C8   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 C1   C5   H5
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 O3   C9   C11
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      C15    4 C4   N16  H10  H11
CONECT      N16    3 C15  C17  H12
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C24  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  N23  H18  H19
CONECT      N23    3 C22  C24  H20
CONECT      C24    4 C19  N23  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 N23
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    0ME             46
HETNAM     0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
FORMUL      0ME    C20 H22 N2 O2

RESIDUE   0MF     64
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C15  H5
CONECT      C6     3 C3   C18  H6
CONECT      C7     3 C12  C13  H7
CONECT      C8     3 C14  C16  H8
CONECT      C9     3 C3   O37  H9
CONECT      C10    3 C4   C15  C17
CONECT      C11    3 C17  C19  C20
CONECT      C12    3 C7   C16  N29
CONECT      C13    3 C7   C14  N31
CONECT      C14    3 C8   C13  N32
CONECT      C15    3 C5   C10  O39
CONECT      C16    3 C8   C12  CL4
CONECT      C17    3 C10  C11  N28
CONECT      C18    3 C6   C21  O37
CONECT      C19    3 C11  C26  O38
CONECT      C20    3 C11  N30  O34
CONECT      C21    3 C18  N31  O35
CONECT      C22    4 C24  N29  H10  H11
CONECT      C23    4 C25  N29  H12  H13
CONECT      C24    4 C22  N30  H14  H15
CONECT      C25    4 C23  N30  H16  H17
CONECT      C26    4 C19  H18  H19  H20
CONECT      C27    4 O39  H21  H22  H23
CONECT      N28    2 C17  O38
CONECT      N29    3 C12  C22  C23
CONECT      N30    3 C20  C24  C25
CONECT      N31    3 C13  C21  H24
CONECT      N32    3 C14  O33  O36
CONECT      O33    1 N32
CONECT      O34    1 C20
CONECT      O35    1 C21
CONECT      O36    1 N32
CONECT      O37    2 C9   C18
CONECT      O38    2 C19  N28
CONECT      O39    2 C15  C27
CONECT      CL4    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 N31
END   
HET    0MF             64
HETNAM     0MF N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-
HETNAM   2 0MF oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]fur
HETNAM   3 0MF an-2-carboxamide
FORMUL      0MF    C27 H24 Cl1 N5 O7

RESIDUE   0MG     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   C3   H1
CONECT      C2     3 CA   O1   C
CONECT      O1     1 C2
CONECT      C3     4 CA   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   N2   H7   H8
CONECT      N2     3 C5   C6   H9
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6   H10  H11
CONECT      N4     3 C6   H12  H13
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0MG             29
HETNAM     0MG amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methani
HETNAM   2 0MG minium
FORMUL      0MG    C7 H15 N4 O3 1+

RESIDUE   0MH     64
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C15  H5
CONECT      C6     3 C3   C18  H6
CONECT      C7     3 C12  C13  H7
CONECT      C8     3 C14  C16  H8
CONECT      C9     3 C3   S39  H9
CONECT      C10    3 C4   C15  C17
CONECT      C11    3 C17  C19  C20
CONECT      C12    3 C7   C16  N29
CONECT      C13    3 C7   C14  N31
CONECT      C14    3 C8   C13  N32
CONECT      C15    3 C5   C10  O38
CONECT      C16    3 C8   C12  CL4
CONECT      C17    3 C10  C11  N28
CONECT      C18    3 C6   C21  S39
CONECT      C19    3 C11  C26  O37
CONECT      C20    3 C11  N30  O34
CONECT      C21    3 C18  N31  O35
CONECT      C22    4 C24  N29  H10  H11
CONECT      C23    4 C25  N29  H12  H13
CONECT      C24    4 C22  N30  H14  H15
CONECT      C25    4 C23  N30  H16  H17
CONECT      C26    4 C19  H18  H19  H20
CONECT      C27    4 O38  H21  H22  H23
CONECT      N28    2 C17  O37
CONECT      N29    3 C12  C22  C23
CONECT      N30    3 C20  C24  C25
CONECT      N31    3 C13  C21  H24
CONECT      N32    3 C14  O33  O36
CONECT      O33    1 N32
CONECT      O34    1 C20
CONECT      O35    1 C21
CONECT      O36    1 N32
CONECT      O37    2 C19  N28
CONECT      O38    2 C15  C27
CONECT      S39    2 C9   C18
CONECT      CL4    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 N31
END   
HET    0MH             64
HETNAM     0MH N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-
HETNAM   2 0MH oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thi
HETNAM   3 0MH ophene-2-carboxamide
FORMUL      0MH    C27 H24 Cl1 N5 O6 S1

RESIDUE   0MI     33
CONECT      N1     2 C7   N2
CONECT      C7     4 N1   C6   H1   H2
CONECT      C8     3 N4   N    O2
CONECT      N2     2 N1   N3
CONECT      C9     3 C1   O3   N4
CONECT      O1     2 C6   C3
CONECT      C1     3 C9   C2   C
CONECT      C5     4 C6   C4   O    H3
CONECT      C6     4 C7   O1   C5   H4
CONECT      N3     2 N2   H5
CONECT      C4     4 C5   C3   H6   H7
CONECT      C3     4 O1   C4   N    H8
CONECT      O3     1 C9
CONECT      C2     3 C1   N    H9
CONECT      N4     3 C8   C9   H10
CONECT      N      3 C8   C3   C2
CONECT      C      4 C1   H11  H12  H13
CONECT      O      2 C5   H14
CONECT      O2     1 C8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 N4
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 O
END   
HET    0MI             33
HETNAM     0MI 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylid
HETNAM   2 0MI ene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyri
HETNAM   3 0MI midine-2,4-dione
FORMUL      0MI    C10 H14 N5 O4

RESIDUE   0MJ     64
CONECT      C1     4 C3   C4   C7   H1
CONECT      O2     2 C5   C6
CONECT      C3     3 C1   C5   C9
CONECT      C4     3 C1   C6   C8
CONECT      C5     3 O2   C3   C10
CONECT      C6     3 O2   C4   C11
CONECT      C7     4 C1   N16  H2   H3
CONECT      C8     3 C4   C13  H4
CONECT      C9     3 C3   C12  H5
CONECT      C10    3 C5   C14  H6
CONECT      C11    3 C6   C15  H7
CONECT      C12    3 C9   C14  H8
CONECT      C13    3 C8   C15  H9
CONECT      C14    3 C10  C12  H10
CONECT      C15    3 C11  C13  H11
CONECT      N16    3 C7   C17  H12
CONECT      C17    3 N16  C18  O24
CONECT      C18    4 C17  C19  C23  H13
CONECT      C19    4 C18  C22  H14  H15
CONECT      C20    4 N21  C22  H16  H17
CONECT      N21    3 C20  C23  H18
CONECT      C22    4 C19  C20  N25  H20
CONECT      C23    4 C18  N21  H21  H22
CONECT      O24    1 C17
CONECT      N25    3 C22  S26  H23
CONECT      S26    4 N25  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    3 S26  C30  C34
CONECT      C30    3 C29  C33  H24
CONECT      C31    3 C32  C33  C35
CONECT      C32    3 C31  C34  H25
CONECT      C33    3 C30  C31  H26
CONECT      C34    3 C29  C32  H27
CONECT      C35    4 C31  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 N25
CONECT      H24    1 C30
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
END   
HET    0MJ             64
HETNAM     0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanth
HETNAM   2 0MJ en-9-ylmethyl)piperidine-3-carboxamide
FORMUL      0MJ    C27 H29 N3 O4 S1

RESIDUE   0MK     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    0MK             20
HETSYN     0MK beta-L-ribose; L-ribose; ribose; L-ribopyranose
HETNAM     0MK beta-L-ribopyranose
FORMUL      0MK    C5 H10 O5

RESIDUE   0ML     31
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   O1   C4   H14
CONECT      O1     2 C2   H15
CONECT      C3     4 C1   H3   H4   H5
CONECT      C4     3 C2   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   H6
CONECT      C5     4 N2   C6   H7   H8
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C8   I1   C10
CONECT      I1     1 C9
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C6   C10  H12
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N2
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H2     1 N
CONECT      H14    1 C2
CONECT      H15    1 O1
END   
HET    0ML             31
HETNAM     0ML (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide
FORMUL      0ML    C11 H15 I1 N2 O2

RESIDUE   0MM     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C4   C9   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C10  C11  H5
CONECT      C6     3 C1   N21  H6
CONECT      C7     3 C2   C12  C14
CONECT      C8     3 C12  C13  C15
CONECT      C9     3 C3   C11  N23
CONECT      C10    3 C4   C5   N25
CONECT      C11    3 C5   C9  CL30
CONECT      C12    3 C7   C8   N22
CONECT      C13    3 C8   C20  O29
CONECT      C14    3 C7   N21 CL31
CONECT      C15    3 C8   N24  O27
CONECT      C16    4 C18  N23  H16 H16A
CONECT      C17    4 C19  N23  H17 H17A
CONECT      C18    4 C16  N24  H18 H18A
CONECT      C19    4 C17  N24  H19 H19A
CONECT      C20    4 C13  H20 H20A H20B
CONECT      N21    2 C6   C14
CONECT      N22    2 C12  O29
CONECT      N23    3 C9   C16  C17
CONECT      N24    3 C15  C18  C19
CONECT      N25    3 C10  O26  O28
CONECT      O26    1 N25
CONECT      O27    1 C15
CONECT      O28    1 N25
CONECT      O29    2 C13  N22
CONECT     CL30    1 C11
CONECT     CL31    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    0MM             48
HETNAM     0MM [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chlorop
HETNAM   2 0MM yridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
FORMUL      0MM    C20 H17 Cl2 N5 O4

RESIDUE   0MN     46
CONECT      O3     1 C8
CONECT      C8     3 O3   C7   N1
CONECT      C7     4 C8   O2   H1   H2
CONECT      O2     2 C7   C6
CONECT      C6     3 O2   C5   C22
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C22    3 C6   C2   H6
CONECT      C2     3 C3   C22  O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H7   H8   H9
CONECT      N1     3 C8   C9   H10
CONECT      C9     3 N1   C14  C10
CONECT      C14    3 C9   C13  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C11  C15
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C15    3 C12  S    N2
CONECT      S      2 C15  C21
CONECT      C21    3 S    C16  C20
CONECT      C16    3 C21  N2   C17
CONECT      N2     2 C15  C16
CONECT      C20    3 C21  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N1
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C17
END   
HET    0MN             46
HETNAM     0MN N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy
HETNAM   2 0MN )acetamide
FORMUL      0MN    C22 H18 N2 O3 S1

RESIDUE   0MO     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C13  C14  H41
CONECT      O1     2 C4   C5
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C12  C14  HN2
CONECT      O2     2 C6   C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C14
CONECT      C4     4 O1   C3   H4   H4A
CONECT      C5     3 O1   C6   C15
CONECT      C6     3 O2   C5   C8
CONECT      C7     4 O2   H7   H7A  H7B
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 N2   C11  C13  H12
CONECT      C13    4 N1   C12  H13  H22
CONECT      C14    3 N1   N2   O3
CONECT      C15    3 C5   C10  H15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H41    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H22    1 C13
END   
HET    0MO             42
HETSYN     0MO 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
HETNAM     0MO (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
FORMUL      0MO    C15 H22 N2 O3

RESIDUE   0MP     73
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C13  O12
CONECT      C13    4 C1   C11  H7   H8
CONECT      O12    2 C1   C5
CONECT      C5     3 O12  N10  C6
CONECT      N10    2 C5   C9
CONECT      C9     3 N10  C8   H9
CONECT      C8     3 C9   C14  C7
CONECT      C14    4 C8   C15  H10  H11
CONECT      C15    4 C14  C17  C18  C16
CONECT      C17    4 C15  H12  H13  H14
CONECT      C18    4 C15  H15  H16  H17
CONECT      C16    4 C15  H18  H19  H20
CONECT      C7     3 C8   C6   H21
CONECT      C6     3 C5   C7   C11
CONECT      C11    4 C13  C6   N29  H22
CONECT      N29    3 C11  C28  H23
CONECT      C28    4 N29  C26  H25  H26
CONECT      C26    4 C28  O30  C25  H27
CONECT      O30    2 C26  H28
CONECT      C25    4 C26  N27  C31  H29
CONECT      N27    3 C25  C33  H30
CONECT      C33    3 N27  C35  O34
CONECT      C35    4 C33  H31  H32  H33
CONECT      O34    1 C33
CONECT      C31    4 C25  C19  H34  H35
CONECT      C19    3 C31  C20  C24
CONECT      C20    3 C19  C21  H36
CONECT      C21    3 C20  C22  H37
CONECT      C22    3 C21  F32  C23
CONECT      F32    1 C22
CONECT      C23    3 C22  C24  H38
CONECT      C24    3 C19  C23  H39
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C7
CONECT      H22    1 C11
CONECT      H23    1 N29
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C26
CONECT      H28    1 O30
CONECT      H29    1 C25
CONECT      H30    1 N27
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C23
CONECT      H39    1 C24
END   
HET    0MP             73
HETNAM     0MP N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopenty
HETNAM   2 0MP l-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyri
HETNAM   3 0MP din]-4'-yl)amino)butan-2-yl)acetamide
FORMUL      0MP    C28 H38 F1 N3 O3

RESIDUE   0MQ     36
CONECT      O6     2 P2   H1
CONECT      P2     4 O6   O4   O5   C1
CONECT      O4     2 P2   H2
CONECT      O5     1 P2
CONECT      C1     4 P2   P1   C2   H3
CONECT      P1     4 C1   O3   O2   O1
CONECT      O3     1 P1
CONECT      O2     2 P1   H4
CONECT      O1     2 P1   H5
CONECT      C2     4 C1   N1   H6   H7
CONECT      N1     3 C2   C3   H8
CONECT      C3     4 N1   C4   C8   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C6   C8   H17  H18
CONECT      C8     4 C3   C7   H19  H20
xxCONECT      H1     1 O6
xxCONECT      H2     1 O4
CONECT      H3     1 C1
xxCONECT      H4     1 O2
xxCONECT      H5     1 O1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
END   
HET    0MQ             36
HETNAM     0MQ [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
FORMUL      0MQ    C8 H19 N1 O6 P2

RESIDUE   0MR     66
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C4   C7   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C1   C11  H5
CONECT      C6     3 C2   C16  H6
CONECT      C7     3 C3   C19  H7
CONECT      C8     3 C13  C14  H8
CONECT      C9     3 C15  C17  H9
CONECT      C10    3 C4   N29  H10
CONECT      C11    3 C5   C16  C18
CONECT      C12    3 C18  C20  C21
CONECT      C13    3 C8   C17  N31
CONECT      C14    3 C8   C15  N33
CONECT      C15    3 C9   C14  N34
CONECT      C16    3 C6   C11  O40
CONECT      C17    3 C9   C13  CL4
CONECT      C18    3 C11  C12  N30
CONECT      C19    3 C7   C22  N29
CONECT      C20    3 C12  C27  O39
CONECT      C21    3 C12  N32  O36
CONECT      C22    3 C19  N33  O37
CONECT      C23    4 C25  N31  H11  H12
CONECT      C24    4 C26  N31  H13  H14
CONECT      C25    4 C23  N32  H15  H16
CONECT      C26    4 C24  N32  H17  H18
CONECT      C27    4 C20  H19  H20  H21
CONECT      C28    4 O40  H22  H23  H24
CONECT      N29    2 C10  C19
CONECT      N30    2 C18  O39
CONECT      N31    3 C13  C23  C24
CONECT      N32    3 C21  C25  C26
CONECT      N33    3 C14  C22  H25
CONECT      N34    3 C15  O35  O38
CONECT      O35    1 N34
CONECT      O36    1 C21
CONECT      O37    1 C22
CONECT      O38    1 N34
CONECT      O39    2 C20  N30
CONECT      O40    2 C16  C28
CONECT      CL4    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 N33
END   
HET    0MR             66
HETNAM     0MR N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-
HETNAM   2 0MR oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyr
HETNAM   3 0MR idine-2-carboxamide
FORMUL      0MR    C28 H25 Cl1 N6 O6

RESIDUE   0MS     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C9   C11  H5
CONECT      C6     3 C11  N22  H6
CONECT      C7     3 C3   C10  C12
CONECT      C8     3 C12  C13  C15
CONECT      C9     3 C5   C14  C20
CONECT      C10    3 C4   C7   CL2
CONECT      C11    3 C5   C6   BR2
CONECT      C12    3 C7   C8   N23
CONECT      C13    3 C8   C21  O27
CONECT      C14    3 C9   N22  N24
CONECT      C15    3 C8   N25  O26
CONECT      C16    4 C18  N24  H7   H8
CONECT      C17    4 C19  N24  H9   H10
CONECT      C18    4 C16  N25  H11  H12
CONECT      C19    4 C17  N25  H13  H14
CONECT      C20    4 C9   H15  H16  H17
CONECT      C21    4 C13  H18  H19  H20
CONECT      N22    2 C6   C14
CONECT      N23    2 C12  O27
CONECT      N24    3 C14  C16  C17
CONECT      N25    3 C15  C18  C19
CONECT      O26    1 C15
CONECT      O27    2 C13  N23
CONECT      CL2    1 C10
CONECT      BR2    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
END   
HET    0MS             49
HETNAM     0MS [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3
HETNAM   2 0MS -(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
FORMUL      0MS    C21 H20 Br1 Cl1 N4 O2

RESIDUE   0MT     49
CONECT      CAO    3 CAI  CAZ  H1
CONECT      CAI    3 CAO  CAW  H2
CONECT      CAW    3 CAI  CAU  CAJ
CONECT      CAU    3 CAW  OAD  OAA
CONECT      OAD    2 CAU  H3
CONECT      OAA    1 CAU
CONECT      CAJ    3 CAW  CAP  H4
CONECT      CAP    3 CAJ  CAZ  H5
CONECT      CAZ    3 CAO  CAP  NBF
CONECT      NBF    3 CAZ  CAV  CBE
CONECT      CAV    3 NBF  OAB  CBC
CONECT      OAB    1 CAV
CONECT      CBC    3 CAV  NAT  CBD
CONECT      NAT    3 CBC  NAS  H6
CONECT      NAS    2 NAT  CBB
CONECT      CBB    3 NAS  CAX  CBD
CONECT      CAX    3 CBB  CAK  CAL
CONECT      CAK    3 CAX  CAG  H7
CONECT      CAG    3 CAK  CAF  H8
CONECT      CAF    3 CAG  CAH  H9
CONECT      CAH    3 CAF  CAL  H10
CONECT      CAL    3 CAX  CAH  H11
CONECT      CBD    3 CBC  CBB  CBE
CONECT      CBE    4 NBF  CBD  CAY  H12
CONECT      CAY    3 CBE  CAM  CAN
CONECT      CAM    3 CAY  CAQ  H13
CONECT      CAQ    3 CAM  CBA  H14
CONECT      CBA    3 CAQ  NBG  CAR
CONECT      NBG    3 CBA  OAE  OAC
CONECT      OAE    1 NBG
CONECT      OAC    1 NBG
CONECT      CAR    3 CBA  CAN  H15
CONECT      CAN    3 CAY  CAR  H16
CONECT      H1     1 CAO
CONECT      H2     1 CAI
CONECT      H3     1 OAD
CONECT      H4     1 CAJ
CONECT      H5     1 CAP
CONECT      H6     1 NAT
CONECT      H7     1 CAK
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAL
CONECT      H12    1 CBE
CONECT      H13    1 CAM
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAN
END   
HET    0MT             49
HETNAM     0MT 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-
HETNAM   2 0MT dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
FORMUL      0MT    C24 H16 N4 O5

RESIDUE   0MU     51
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H1   H24
CONECT      C3     4 C2   C3'  C4   H25
CONECT      C3'    4 C3   H3   H4   O3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  H6
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   H9
CONECT      C7     4 C6   C8   N10  H10
CONECT      C8     3 C7   O9   H11
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H12
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  N17  C18  H19
CONECT      N17    3 C16  H20  H21
CONECT      C18    3 C16  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H23
CONECT      H1     1 C2
CONECT      H3     1 C3'
CONECT      H4     1 C3'
CONECT      H6     1 O4B
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 N17
CONECT      H21    1 N17
CONECT      H23    1 O20
CONECT      O3     2 C3'  C12
CONECT      C12    3 O3   O1   C1
CONECT      O1     1 C12
CONECT      C1     4 C12  H2   H8   H22
CONECT      H2     1 C1
CONECT      H8     1 C1
CONECT      H22    1 C1
CONECT      H24    1 C2
CONECT      H25    1 C3
END   
HET    0MU             51
HETSYN     0MU CEPHALOSPORIN C, bound form
HETNAM     0MU (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-ox
HETNAM   2 0MU idanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-
HETNAM   3 0MU ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      0MU    C16 H23 N3 O8 S1

RESIDUE   0MV     38
CONECT      O      1 C
CONECT      C      3 O    NAM  CA
CONECT      NAM    3 C    CAS  H1
CONECT      CAS    3 NAM  CAG  CAT
CONECT      CAG    3 CAS  CAC  H2
CONECT      CAC    3 CAG  CAD  H3
CONECT      CAD    3 CAC  CAH  H4
CONECT      CAH    3 CAD  CAT  H5
CONECT      CAT    3 CAS  CAH  CAP
CONECT      CAP    3 CAT  OAA  N
CONECT      OAA    1 CAP
CONECT      N      3 CAP  CA   H6
CONECT      CA     4 C    N    CB   H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  H10
CONECT      CZ3    3 CE3  CH2  H11
CONECT      CH2    3 CZ3  CZ2  H12
CONECT      CZ2    3 CH2  CE2  H13
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  H14
CONECT      CD1    3 CG   NE1  H15
CONECT      H1     1 NAM
CONECT      H2     1 CAG
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 N
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CE3
CONECT      H11    1 CZ3
CONECT      H12    1 CH2
CONECT      H13    1 CZ2
CONECT      H14    1 NE1
CONECT      H15    1 CD1
END   
HET    0MV             38
HETNAM     0MV (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodi
HETNAM   2 0MV azepine-2,5-dione
FORMUL      0MV    C18 H15 N3 O2

RESIDUE   0MW     38
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   C9
CONECT      O2     2 P1   H1
CONECT      O3     2 P1   H2
CONECT      C9     4 P1   P2   C8   H3
CONECT      P2     4 C9   O5   O4   O6
CONECT      O5     2 P2   H4
CONECT      O4     1 P2
CONECT      O6     2 P2   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   C4   H14  H15
CONECT      C4     4 C5   C3   H16  H17
CONECT      C3     4 C4   C2   H18  H19
CONECT      C2     4 C3   H20  H21  H22
xxCONECT      H1     1 O2
xxCONECT      H2     1 O3
CONECT      H3     1 C9
xxCONECT      H4     1 O5
xxCONECT      H5     1 O6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    0MW             38
HETNAM     0MW [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0MW    C8 H21 N1 O6 P2

RESIDUE   0MX     51
CONECT      C1     3 C2   C4   C8
CONECT      N1     3 N2   C6   HN1
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N4   C14
CONECT      CL1    1 C18
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N1   C7
CONECT      O2     1 S1
CONECT      C3     3 C2   C6   H3
CONECT      N3     3 C7   C20  HN3
CONECT      O3     1 C20
CONECT      C4     3 C1   C5   H4
CONECT      N4     3 S1   C11  HN4
CONECT      O4     2 C21  C22
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C3   C5
CONECT      C7     3 N2   N3   C5
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N4   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 S1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL1  C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 N3   O3   C21
CONECT      C21    3 O4   C20  C24
CONECT      C22    3 O4   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C21  C23  H24
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    0MX             51
HETNAM     0MX N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-ind
HETNAM   2 0MX azol-3-yl]furan-2-carboxamide
FORMUL      0MX    C24 H17 Cl1 N4 O4 S1

RESIDUE   0MY     42
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C14  N4
CONECT      O1     1 S1
CONECT      C14    3 S1   C17  C15
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  CL1  C19
CONECT      CL1    1 C18
CONECT      C19    3 C18  C16  H19
CONECT      C16    3 C19  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N4     3 S1   C11  HN4
CONECT      C11    3 N4   C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C1
CONECT      C1     3 C8   C4   C2
CONECT      C4     3 C1   C6   H4
CONECT      C6     3 C4   C5   C7
CONECT      C5     3 C6   N3   N2
CONECT      N3     3 C5   HN3 HN3A
CONECT      N2     2 C5   N1
CONECT      C7     3 C6   N1   C3
CONECT      N1     3 N2   C7   HN1
CONECT      C3     3 C7   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    0MY             42
HETNAM     0MY N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesu
HETNAM   2 0MY lfonamide
FORMUL      0MY    C19 H15 Cl1 N4 O2 S1

RESIDUE   0MZ     45
CONECT      F28    1 C27
CONECT      C27    4 F28  F30  F29  C25
CONECT      F30    1 C27
CONECT      F29    1 C27
CONECT      C25    3 C27  C26  C24
CONECT      C26    3 C25  C21  H26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C26  C22  N18
CONECT      N18    3 C21  C17  H1
CONECT      C17    3 N18  O19  C16
CONECT      O19    1 C17
CONECT      C16    4 C17  C13 H161 H162
CONECT      C13    4 C16  C14  S12  H13
CONECT      C14    3 C13  O20  N15
CONECT      O20    2 C14 HO20
CONECT      N15    2 C14  C11
CONECT      C11    3 N15  S12  N10
CONECT      S12    2 C13  C11
CONECT      N10    2 C11  N9
CONECT      N9     2 N10  C8
CONECT      C8     3 N9   C6   H8
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H1     1 N18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT     HO20    1 O20
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    0MZ             45
HETNAM     0MZ 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydr
HETNAM   2 0MZ azinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(triflu
HETNAM   3 0MZ oromethyl)phenyl]acetamide
FORMUL      0MZ    C19 H15 F3 N4 O3 S1

RESIDUE   0N0     80
CONECT      C1     4 C2   N6   H1   H2
CONECT      C2     4 C1   C3   N7   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   C8   H6
CONECT      C5     4 C4   N6   H7   H8
CONECT      N6     3 C1   C5   H9
CONECT      N7     3 C2   S9   H11
CONECT      C8     3 C4   O19  N20
CONECT      S9     4 N7   C10  O11  O12
CONECT      C10    3 S9   C13  C17
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    3 C10  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C10  C16  H15
CONECT      C18    4 C15  H16  H17  H18
CONECT      O19    1 C8
CONECT      N20    3 C8   C21  H19
CONECT      C21    4 N20  C22  H20  H21
CONECT      C22    4 C21  C24  C31  C36
CONECT      O23    2 C25  C30
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 O23  C24  C26
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C24  C28  H25
CONECT      C30    3 O23  C31  C35
CONECT      C31    3 C22  C30  C32
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C30  C34  H29
CONECT      C36    4 C22  C37  H30  H31
CONECT      C37    4 C36  C38  H32  H33
CONECT      C38    4 C37  C39  H34  H35
CONECT      C39    4 C38  O40  H36  H37
CONECT      O40    2 C39  C41
CONECT      C41    4 O40  H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N6
CONECT      H11    1 N7
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C38
CONECT      H36    1 C39
CONECT      H37    1 C39
CONECT      H38    1 C41
CONECT      H39    1 C41
CONECT      H40    1 C41
END   
HET    0N0             80
HETNAM     0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-
HETNAM   2 0N0 5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxa
HETNAM   3 0N0 mide
FORMUL      0N0    C32 H39 N3 O5 S1

RESIDUE   0N1     82
CONECT      C12    3 C17  C11  C13
CONECT      C6     3 C1   C5   H1
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   C25
CONECT      C8     3 C5   N10  O9
CONECT      C17    3 C12  C16  H4
CONECT      C18    4 C19  C11  H5   H6
CONECT      C19    3 C18  C20  H7
CONECT      C37    3 C36  C32  H8
CONECT      C38    4 C39  C40  C36  H9
CONECT      C39    4 C38  H10  H11  H12
CONECT      C40    4 C38  H13  H14  H15
CONECT      C41    4 C23  O22  H16  H17
CONECT      C35    3 C36  C34  H18
CONECT      C36    3 C37  C38  C35
CONECT      C33    3 C32  C34  H19
CONECT      C25    3 C3   O26  N24
CONECT      C27    4 C29  C23  O28  H20
CONECT      C29    4 C27  N30  H21  H22
CONECT      C31    4 C32  N30  H23  H24
CONECT      C32    3 C37  C33  C31
CONECT      O26    1 C25
CONECT      N24    3 C25  C23  H25
CONECT      C23    4 C41  C27  N24  H26
CONECT      N30    3 C29  C31  H27
CONECT      C34    3 C35  C33  H29
CONECT      O28    2 C27  H30
CONECT      O22    2 C41  C21
CONECT      C21    4 O22  C20  H31  H32
CONECT      C20    3 C19  C21  H33
CONECT      C11    4 C12  C18  N10  H34
CONECT      C16    3 C17  C15  H35
CONECT      C15    3 C16  C14  H36
CONECT      C14    3 C15  C13  H37
CONECT      C13    3 C12  C14  H38
CONECT      N10    3 C8   C11  H39
CONECT      O9     1 C8
CONECT      C7     4 C1   H40  H41  H42
CONECT      H1     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C37
CONECT      H9     1 C38
CONECT      H10    1 C39
CONECT      H11    1 C39
CONECT      H12    1 C39
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 C40
CONECT      H16    1 C41
CONECT      H17    1 C41
CONECT      H18    1 C35
CONECT      H19    1 C33
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 N24
CONECT      H26    1 C23
CONECT      H27    1 N30
CONECT      H29    1 C34
CONECT      H30    1 O28
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C20
CONECT      H34    1 C11
CONECT      H35    1 C16
CONECT      H36    1 C15
CONECT      H37    1 C14
CONECT      H38    1 C13
CONECT      H39    1 N10
CONECT      H40    1 C7
CONECT      H41    1 C7
CONECT      H42    1 C7
END   
HET    0N1             82
HETNAM     0N1 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl
HETNAM   2 0N1 ]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyc
HETNAM   3 0N1 lo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
FORMUL      0N1    C34 H41 N3 O4

RESIDUE   0N2     61
CONECT      O41    1 C41
CONECT      C41    3 O41  C51  N31
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H1   H2   H3
CONECT      C61    3 C51  N11  H4
CONECT      N31    3 C41  C21  H5
CONECT      C21    3 N31  O21  N11
CONECT      O21    1 C21
CONECT      N11    3 C61  C21  C1X
CONECT      C1X    4 N11  O4X  C2X  H6
CONECT      O4X    2 C1X  C4X
CONECT      C2X    4 C1X  C3X  H7   H8
CONECT      C3X    4 C2X  O3X  C4X  H9
CONECT      O3X    2 C3X  H10
CONECT      C4X    4 O4X  C3X  C5X  H11
CONECT      C5X    4 C4X  O5X  H12  H13
CONECT      O5X    2 C5X  P
CONECT      P      4 O5X  O1P  O2P  OPP
CONECT      O1P    2 P    H14
CONECT      O2P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 OPP  O3P  O4P  O1
CONECT      O3P    1 P2
CONECT      O4P    2 P2   H15
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H16
CONECT      C2     4 C1   C3   H17  H18
CONECT      C3     4 C2   N3   C4   H19
CONECT      N3     3 C3   H20  H21
CONECT      C4     4 C3   O4   C5   H23
CONECT      O4     2 C4   H24
CONECT      C5     4 C4   O5   C6   H25
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H26  H27  H28
CONECT      H1     1 C5A
CONECT      H2     1 C5A
CONECT      H3     1 C5A
CONECT      H4     1 C61
CONECT      H5     1 N31
CONECT      H6     1 C1X
CONECT      H7     1 C2X
CONECT      H8     1 C2X
CONECT      H9     1 C3X
CONECT      H10    1 O3X
CONECT      H11    1 C4X
CONECT      H12    1 C5X
CONECT      H13    1 C5X
xxCONECT      H14    1 O1P
xxCONECT      H15    1 O4P
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 N3
CONECT      H21    1 N3
CONECT      H23    1 C4
CONECT      H24    1 O4
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C6
END   
HET    0N2             61
HETNAM     0N2 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-p
HETNAM   2 0N2 yran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3
HETNAM   3 0N2 ,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methy
HETNAM   4 0N2 l dihydrogen diphosphate
FORMUL      0N2    C16 H27 N3 O13 P2

RESIDUE   0N3     30
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    4 S08  C12  H6   H7
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H11
CONECT      O19    1 C17
CONECT      C20    3 C12  C16  H12
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 O18
CONECT      H12    1 C20
END   
HET    0N3             30
HETNAM     0N3 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic 
HETNAM   2 0N3 acid
FORMUL      0N3    C9 H12 B1 N1 O6 S1

RESIDUE   0N4     29
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H9
CONECT      N07    3 C06  S08  H10
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H6
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  C21  H7
CONECT      C21    3 C11  C20  H8
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 N16
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C06
CONECT      H10    1 N07
END   
HET    0N4             29
HETNAM     0N4 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]bo
HETNAM   2 0N4 ronic acid
FORMUL      0N4    C8 H10 B1 N5 O4 S1

RESIDUE   0N5     47
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   O2
CONECT      O2     2 C7   H6
CONECT      N1     2 C5   C8
CONECT      C8     3 N1   N2   H7
CONECT      N2     2 C8   C9
CONECT      C9     3 C4   N2   N3
CONECT      N3     3 C9   C10  H8
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  N4
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C14  H12
CONECT      N4     3 C13  C16  H13
CONECT      C16    3 N4   O3   C17
CONECT      O3     1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C17  C21  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 O2
CONECT      H7     1 C8
CONECT      H8     1 N3
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 N4
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
END   
HET    0N5             47
HETNAM     0N5 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}
HETNAM   2 0N5 benzamide
FORMUL      0N5    C22 H18 N4 O3

RESIDUE   0N6     57
CONECT      C9     3 C5   C8   H1
CONECT      C5     3 C9   C3   C4
CONECT      C3     4 C5   C2   H2   H3
CONECT      C2     4 C3   N1   H4   H5
CONECT      N1     3 C2   C1   H6
CONECT      C1     4 N1   C4   H8   H9
CONECT      C4     3 C5   C1   C6
CONECT      C6     3 C4   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C9   C7   S1
CONECT      S1     4 C8   O1   O3   N2
CONECT      O1     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C10  H12
CONECT      C10    4 N2   C12  C11  H13
CONECT      C12    3 C10  O2   N3
CONECT      O2     1 C12
CONECT      N3     3 C12  C13  C16
CONECT      C13    4 N3   C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 N3   C15  H20  H21
CONECT      C11    4 C10  C17  H22  H23
CONECT      C17    3 C11  C22  C18
CONECT      C22    3 C17  C21  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C21  H27
CONECT      C21    3 C22  C20  C23
CONECT      C23    2 C21  N4
CONECT      N4     1 C23
CONECT      H1     1 C9
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 N2
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C22
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
END   
HET    0N6             57
HETNAM     0N6 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-
HETNAM   2 0N6 2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
FORMUL      0N6    C23 H26 N4 O3 S1

RESIDUE   0N7     20
CONECT      O13    1 C10
CONECT      C10    3 O13  N9   C3
CONECT      N9     3 C10  O12  C8
CONECT      O12    2 N9   H1
CONECT      C8     3 N9   O11  C7
CONECT      O11    1 C8
CONECT      C7     4 C8   C2   H2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H7
CONECT      H1     1 O12
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
END   
HET    0N7             20
HETNAM     0N7 2-hydroxyisoquinoline-1,3(2H,4H)-dione
FORMUL      0N7    C9 H7 N1 O3

RESIDUE   0N8     53
CONECT      CL2    1 C19
CONECT      C19    3 CL2  C18  C20
CONECT      C18    3 C19  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C20    3 C19  C21  H3
CONECT      C21    3 C20  C16  H4
CONECT      C16    3 C17  C21  C15
CONECT      C15    4 C16  C11  H5   H6
CONECT      C11    4 C15  C10  C14  C12
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     4 C10  N8   H9   H10
CONECT      C14    3 C11  O27  C22
CONECT      O27    1 C14
CONECT      C22    3 C14  C23  H11
CONECT      C23    3 C22  O28  C24
CONECT      O28    2 C23  H14
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H15
CONECT      O25    1 C24
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  N8   H18  H19
CONECT      N8     3 C9   C13  C7
CONECT      C7     4 N8   C2   H21  H22
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H23
CONECT      C4     3 C3   C5   H24
CONECT      C5     3 C4   C6   H25
CONECT      C6     3 C5   C1   H26
CONECT      C1     3 C2   C6   H27
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C22
CONECT      H14    1 O28
CONECT      H15    1 O26
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C3
CONECT      H24    1 C4
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C1
END   
HET    0N8             53
HETNAM     0N8 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hy
HETNAM   2 0N8 droxy-4-oxobut-2-enoic acid
FORMUL      0N8    C23 H24 Cl1 N1 O4

RESIDUE   0N9     25
CONECT      O16    2 C14  H1
CONECT      C14    3 O16  O15  C3
CONECT      O15    1 C14
CONECT      C3     3 C14  C2   N4
CONECT      C2     3 C3   O13  C1
CONECT      O13    2 C2   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   C7
CONECT      N6     3 C5   C1   H2
CONECT      C1     3 C2   N6   O12
CONECT      O12    1 C1
CONECT      C7     3 C5   N11  C8
CONECT      N11    2 C7   C10
CONECT      C10    3 N11  N9   H4
CONECT      N9     3 C10  C17  C8
CONECT      C17    4 N9   H5   H6   H7
CONECT      C8     3 C7   N9   H8
CONECT      H1     1 O16
CONECT      H3     1 O13
CONECT      H4     1 C10
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C8
CONECT      H2     1 N6
END   
HET    0N9             25
HETNAM     0N9 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihyd
HETNAM   2 0N9 ropyrimidine-4-carboxylic acid
FORMUL      0N9    C9 H8 N4 O4

RESIDUE   0NA     28
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H8
CONECT      N07    3 C06  S08  H9
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H6
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      N20    2 C14  C21
CONECT      C21    3 C11  N20  H7
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 N16
CONECT      H7     1 C21
CONECT      H8     1 C06
CONECT      H9     1 N07
END   
HET    0NA             28
HETNAM     0NA [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)met
HETNAM   2 0NA hyl]boronic acid
FORMUL      0NA    C7 H9 B1 N6 O4 S1

RESIDUE   0NB     29
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C22
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  CL2  C22
CONECT      CL2    1 C20
CONECT      C22    3 C11  C20  H9
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C22
END   
HET    0NB             29
HETNAM     0NB [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)
HETNAM   2 0NB methyl]boronic acid
FORMUL      0NB    C8 H9 B1 Cl1 N5 O4 S1

RESIDUE   0NC     17
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      HN     1 N
CONECT      N1     3 C    C1   HN1
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      HN1    1 N1
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    0NC             17
HETNAM     0NC N-methyl-L-alaninamide
FORMUL      0NC    C4 H10 N2 O1

RESIDUE   0ND     29
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  C21  H9
CONECT      C21    3 C11  C20  CL2
CONECT      CL2    1 C21
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C20
END   
HET    0ND             29
HETNAM     0ND [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)
HETNAM   2 0ND methyl]boronic acid
FORMUL      0ND    C8 H9 B1 Cl1 N5 O4 S1

RESIDUE   0NE     32
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  C21  H9
CONECT      C21    3 C11  C20  C22
CONECT      C22    4 C21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C20
END   
HET    0NE             32
HETNAM     0NE [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulf
HETNAM   2 0NE onyl}amino)methyl]boronic acid
FORMUL      0NE    C9 H9 B1 F3 N5 O4 S1

RESIDUE   0NF     68
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C9   O31  N7
CONECT      C10    4 C4   C9   H10 H10A
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C18  C16  C14
CONECT      C17    3 C16  C12  H17
CONECT      C20    4 C21  C22  C19  H20
CONECT      C21    4 C20  C16  H21 H21A
CONECT      C22    3 C20  N24  O23
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C29  C27  H28
CONECT      N33    3 C32 HN33 HN3A
CONECT      C32    4 N33  C38  C39  C29
CONECT      C38    4 C32  H38 H38A H38B
CONECT      C39    4 C32  H39 H39A H39B
CONECT      C29    3 C28  C32  C30
CONECT      C30    3 C29  C25  H30
CONECT      C27    3 C26  C28  C34
CONECT      C34    4 C27  F37  F35  F36
CONECT      F37    1 C34
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      C25    3 C26  C30  N24
CONECT      N24    3 C22  C25 HN24
CONECT      O23    1 C22
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C16    3 C15  C17  C21
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C17  O11
CONECT      O11    2 C5   C12
CONECT      C1     3 C6   N2   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   N7
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O31    1 C8
CONECT      N7     3 C8   C3   HN7
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H30    1 C30
CONECT     HN24    1 N24
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H14    1 C14
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN7    1 N7
END   
HET    0NF             68
HETNAM     0NF (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)pheny
HETNAM   2 0NF l]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)o
HETNAM   3 0NF xy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
FORMUL      0NF    C29 H29 F3 N4 O3

RESIDUE   0NG     17
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    4 S08  CL1  H6   H7
CONECT      CL1    1 C11
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C11
CONECT      H7     1 C11
END   
HET    0NG             17
HETNAM     0NG ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
FORMUL      0NG    C2 H7 B1 Cl1 N1 O4 S1

RESIDUE   0NH     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C7   N12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   S8
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C2   C6   H7   H7A
CONECT      S8     4 N5   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    4 S8   H11 H11A H11B
CONECT      N12    3 C2   C13  C16
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C24
CONECT      C16    3 N12  C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    3 C19  C22 HN20
CONECT      C22    3 C17  N20  N23
CONECT      N23    2 C22  C24
CONECT      C24    3 C15  N23  H24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
END   
HET    0NH             42
HETNAM     0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihyd
HETNAM   2 0NH roimidazo[4,5-d]pyrrolo[2,3-b]pyridine
FORMUL      0NH    C15 H19 N5 O2 S1

RESIDUE   0NI     60
CONECT      N      3 C1   C9   H24
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C3
CONECT      C1     3 N    C    C2
CONECT      C10    4 C11  C2   H4   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H9   H10  H11
CONECT      C14    4 C12  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H19  H20  H21
CONECT      C19    4 C17  C20  H22  H23
CONECT      C2     3 C1   C10  C3
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    3 C20  C22  H27
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H30  H31  H32
CONECT      C24    4 C22  H33  H34  H35
CONECT      C3     3 O    C2   C4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H36
CONECT      C6     3 C5   C7   H37
CONECT      C7     3 C6   C8   H38
CONECT      C8     3 C7   C9   H39
CONECT      C9     3 N    C4   C8
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 C8
CONECT      H24    1 N
END   
HET    0NI             60
HETSYN     0NI 2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien
HETSYN   2 0NI yl]-1H-quinolin-4-one
HETNAM     0NI Aurachin D
FORMUL      0NI    C25 H33 N1 O1

RESIDUE   0NJ     28
CONECT      F16    1 C11
CONECT      C11    3 F16  C12  C10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      C10    3 C11  C15  C8
CONECT      C8     3 C10  S7   N9
CONECT      S7     2 C8   C2
CONECT      C2     3 S7   C3   C1
CONECT      N9     2 C8   C3
CONECT      C3     3 C2   N9   C4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   O17
CONECT      C1     3 C2   C6   H7
CONECT      O17    2 C6   C18
CONECT      C18    4 O17  H8   H9   H10
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
END   
HET    0NJ             28
HETNAM     0NJ 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
FORMUL      0NJ    C14 H10 F1 N1 O1 S1

RESIDUE   0NK     45
CONECT      N1     3 C5   C12  H1
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   O1
CONECT      N2     2 C1   C7
CONECT      C4     3 C2   C8   H2
CONECT      C5     3 N1   C2   N3
CONECT      C6     3 C3   C8   O2
CONECT      O1     2 C3   C9
CONECT      C7     3 N2   N3   H3
CONECT      C8     3 C4   C6   O3
CONECT      N3     2 C5   C7
CONECT      O2     2 C6   C10
CONECT      C9     4 O1   H4   H5   H6
CONECT      O3     2 C8   C11
CONECT      C10    4 O2   H7   H8   H9
CONECT      C11    4 O3   H10  H11  H12
CONECT      C12    4 N1   C13  C14  H13
CONECT      C13    4 C12  C15  H14  H15
CONECT      C14    4 C12  C16  H16  H17
CONECT      C15    4 C13  H18  H19  H20
CONECT      C16    4 C14  H21  H22  H23
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
END   
HET    0NK             45
HETNAM     0NK 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
FORMUL      0NK    C16 H23 N3 O3

RESIDUE   0NL     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      O5     2 C2   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C11  C15  H9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C15  N16  H13
CONECT      C15    4 C9   C13  H15 H15A
CONECT      N16    3 C13  C17  C20
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C28
CONECT      C20    3 N16  C19  C21
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  C26 HN24
CONECT      C26    3 C21  N24  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 C19  N27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN24    1 N24
CONECT      H28    1 C28
END   
HET    0NL             48
HETNAM     0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyri
HETNAM   2 0NL din-1(6H)-yl)cyclopentyl]carbamate
FORMUL      0NL    C18 H23 N5 O2

RESIDUE   0NM      4
CONECT      N      1 C
CONECT      C      2 N    O
CONECT      O      2 C    H
CONECT      H      1 O
END   
HET    0NM              4
HETNAM     0NM cyanic acid
FORMUL      0NM    C1 H1 N1 O1

RESIDUE   0NN     67
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      O2     1 C16
CONECT      C1     3 C2   C6   C8
CONECT      O1     2 C7   C8
CONECT      N1     3 C10  C12  C13
CONECT      C10    4 N1   C9   H5   H6
CONECT      C11    4 C12  C8   H7   H8
CONECT      C12    4 N1   C11  H9   H10
CONECT      C13    4 N1   C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  N2   H15  H16
CONECT      C16    3 O2   C17  N2
CONECT      C17    4 C16  C18  N3   H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C18  C20  H20  H21
CONECT      N2     3 C15  C16  H22
CONECT      C20    4 C19  N3   H23  H24
CONECT      C21    4 C22  N3   H25  H26
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C23  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C22  C26  H31
CONECT      N3     3 C17  C20  C21
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O1   C6   H34  H35
CONECT      C8     4 C1   O1   C11  C9
CONECT      C9     4 C10  C8   H36  H37
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N2
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H33    1 C5
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C9
CONECT      H37    1 C9
END   
HET    0NN             67
HETNAM     0NN 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin
HETNAM   2 0NN ]-1'-yl)propyl]-D-prolinamide
FORMUL      0NN    C27 H35 N3 O2

RESIDUE   0NP     30
CONECT      C2     3 O2   N1   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H1
CONECT      N19    2 N18  H2
CONECT      N18    2 N19  N3'
CONECT      N3'    2 N18  C3'
CONECT      C3'    4 N3'  C4'  C2'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      O5'    2 C5'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 C3'  F2'  C1'  H8
CONECT      F2'    1 C2'
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H10
CONECT      C5     3 C6   C4   H11
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      H1     1 C6
CONECT      H2     1 N19
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 O5'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 C5
END   
HET    0NP             30
HETNAM     0NP 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-ylur
HETNAM   2 0NP idine
FORMUL      0NP    C9 H11 F1 N5 O4 1+

RESIDUE   0NQ     73
CONECT      O26    1 C24
CONECT      C24    3 O26  N23  C1
CONECT      N23    3 C24  C31  C22
CONECT      C31    4 N23  C32  H1   H2
CONECT      C32    4 C31  C33  H3   H4
CONECT      C33    4 C32  C36  C35  C34
CONECT      C36    4 C33  H5   H6   H7
CONECT      C35    4 C33  H8   H9   H10
CONECT      C34    4 C33  H11  H12  H13
CONECT      C22    4 N23  C27  C21  H14
CONECT      C27    4 C22  C30  C29  C28
CONECT      C30    4 C27  H15  H16  H17
CONECT      C29    4 C27  H18  H19  H20
CONECT      C28    4 C27  H21  H22  H23
CONECT      C21    3 C22  O25  C1
CONECT      O25    2 C21  H24
CONECT      C1     3 C24  C21  C2
CONECT      C2     3 C1   N5   N3
CONECT      N5     2 C2   P4
CONECT      P4     4 N5   O6   O7   C8
CONECT      O6     1 P4
CONECT      O7     2 P4   C19
CONECT      C19    4 O7   C20  H25  H26
CONECT      C20    4 C19  H27  H28  H29
CONECT      C8     3 P4   C13  C9
CONECT      C13    3 C8   C12  H30
CONECT      C12    3 C13  N14  C11
CONECT      N14    3 C12  S15  H31
CONECT      S15    4 N14  C18  O17  O16
CONECT      C18    4 S15  H32  H33  H34
CONECT      O17    1 S15
CONECT      O16    1 S15
CONECT      C11    3 C12  C10  H35
CONECT      C10    3 C11  C9   H36
CONECT      C9     3 C8   C10  N3
CONECT      N3     3 C2   C9   H37
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C32
CONECT      H4     1 C32
CONECT      H5     1 C36
CONECT      H6     1 C36
CONECT      H7     1 C36
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H10    1 C35
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C22
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 O25
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C13
CONECT      H31    1 N14
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C11
CONECT      H36    1 C10
CONECT      H37    1 N3
END   
HET    0NQ             73
HETSYN     0NQ IDX375
HETNAM     0NQ N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hy
HETNAM   2 0NQ droxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxid
HETNAM   3 0NQ o-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesu
HETNAM   4 0NQ lfonamide
FORMUL      0NQ    C24 H37 N4 O6 P1 S1

RESIDUE   0NR     76
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N5   H3
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   C8   C9
CONECT      C8     3 N7   C15  C19
CONECT      C9     3 N7   C10  C20
CONECT      C10    3 C9   C11  C13
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    3 C11  C24  C28
CONECT      C13    3 C1   C10  O14
CONECT      O14    1 C13
CONECT      C15    3 C8   C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C8   C18  H10
CONECT      C20    3 C9   O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  H11  H12  H13
CONECT      C24    3 C12  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C12  C27  H17
CONECT      C29    3 C26  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H18
CONECT      C32    4 N31  C33  C37  H19
CONECT      C33    4 C32  C34  C41  H20
CONECT      C34    4 C33  C35  H21  H22
CONECT      C35    4 C34  C36  C38  H23
CONECT      C36    4 C35  C37  H24  H25
CONECT      C37    4 C32  C36  C40  H26
CONECT      C38    4 C35  C39  H27  H28
CONECT      C39    4 C38  C40  C41  N42
CONECT      C40    4 C37  C39  H29  H30
CONECT      C41    4 C33  C39  H31  H32
CONECT      N42    3 C39  H33  H34
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 N31
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 N42
CONECT      H34    1 N42
END   
HET    0NR             76
HETNAM     0NR methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~
HETNAM   2 0NR 3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihy
HETNAM   3 0NR dro-1,8-naphthyridine-2-carboxylate
FORMUL      0NR    C34 H34 N4 O4

RESIDUE   0NS     41
CONECT      CAX    4 OAW  H1   H2   H3
CONECT      OAW    2 CAX  CAE
CONECT      CAE    3 OAW  CAF  CAD
CONECT      CAF    3 CAE  CAA  H4
CONECT      CAA    3 CAF  CAB  H5
CONECT      CAB    3 CAA  CAC  H6
CONECT      CAC    3 CAB  CAD  H7
CONECT      CAD    3 CAE  CAC  SAT
CONECT      SAT    4 CAD  OAU  OAV  NAG
CONECT      OAU    1 SAT
CONECT      OAV    1 SAT
CONECT      NAG    3 SAT  CAH  H8
CONECT      CAH    3 NAG  CAM  CAI
CONECT      CAM    3 CAH  CAL  H9
CONECT      CAL    3 CAM  CAQ  CAK
CONECT      CAQ    4 CAL  NAP  H10  H11
CONECT      NAP    3 CAQ  CAS  CAO
CONECT      CAS    4 NAP  H12  H13  H14
CONECT      CAO    3 NAP  OAR  NAN
CONECT      OAR    1 CAO
CONECT      NAN    3 CAO  CAK  H15
CONECT      CAK    3 CAL  NAN  CAJ
CONECT      CAJ    3 CAK  CAI  H16
CONECT      CAI    3 CAH  CAJ  H17
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAF
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 NAG
CONECT      H9     1 CAM
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 NAN
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
END   
HET    0NS             41
HETNAM     0NS 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoli
HETNAM   2 0NS n-6-yl)benzenesulfonamide
FORMUL      0NS    C16 H17 N3 O4 S1

RESIDUE   0NT     56
CONECT      C7     4 C6   C8   H1   H2
CONECT      C2     4 C1   C3   N4   H3
CONECT      C10    3 C8   O11  N12
CONECT      C6     4 C7   C5   H4   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C3     4 C2   H10  H11  H12
CONECT      N4     3 C2   C5   C8
CONECT      C5     4 C6   N4   H14  H15
CONECT      C8     4 C7   C10  N4   H9
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C17
CONECT      C13    4 N12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C16  N18  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 N12  C16  H23  H24
CONECT      N18    3 C15  C19  C22
CONECT      C19    3 N18  N20  H25
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C30
CONECT      C22    3 N18  C21  C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  N26  H28
CONECT      N26    3 C25  C28  H27
CONECT      C28    3 C23  N26  N29
CONECT      N29    2 C28  C30
CONECT      C30    3 C21  N29  H29
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H9     1 C8
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C19
CONECT      H26    1 C24
CONECT      H28    1 C25
CONECT      H27    1 N26
CONECT      H29    1 C30
END   
HET    0NT             56
HETNAM     0NT [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperi
HETNAM   2 0NT din-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
FORMUL      0NT    C21 H28 N6 O1

RESIDUE   0NU     39
CONECT      N5     1 C15
CONECT      C15    2 N5   C14
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    3 C14  O    N4
CONECT      O      1 C13
CONECT      N4     3 C13  C11  C12
CONECT      C11    4 N4   C10  H11  H10
CONECT      C10    4 C11  C9   H8   H9
CONECT      C9     4 C10  C8   H6   H7
CONECT      C12    4 N4   C8   H13  H12
CONECT      C8     4 C9   C12  N3   H1
CONECT      N3     3 C8   C4   C7
CONECT      C4     3 N3   C3   C5
CONECT      C3     3 C4   C    C2
CONECT      C      3 C3   C1   H2
CONECT      C7     3 N3   N2   H5
CONECT      N2     2 C7   C5
CONECT      C5     3 C4   N2   C6
CONECT      C6     3 C5   N1   H4
CONECT      N1     2 C6   C2
CONECT      C2     3 C3   N1   N
CONECT      N      3 C2   C1   H
CONECT      C1     3 C    N    H3
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H1     1 C8
CONECT      H2     1 C
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H      1 N
CONECT      H3     1 C1
END   
HET    0NU             39
HETNAM     0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl
HETNAM   2 0NU )piperidin-1-yl]-3-oxopropanenitrile
FORMUL      0NU    C16 H16 N6 O1

RESIDUE   0NV     46
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      N3     3 C2   C4   C19
CONECT      C4     4 N3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   N7   H10
CONECT      N7     3 C6   C8   C18
CONECT      C8     3 N7   N9   H11
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C18
CONECT      C11    3 C10  N12  H12
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  C17
CONECT      N14    3 C13  C15  H5
CONECT      C15    3 N14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 N7   C10  C17
CONECT      C19    4 N3   C20  H16  H17
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C20  C24  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C11
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H5     1 N14
END   
HET    0NV             46
HETNAM     0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyr
HETNAM   2 0NV rolo[2,3-b]pyridine
FORMUL      0NV    C20 H21 N5

RESIDUE   0NW     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C44  C4
CONECT      C7     4 C8   C5   H3   H4
CONECT      C8     4 C7   C9   N24  H5
CONECT      C9     3 C8   N11  O10
CONECT      C12    4 C13  N11  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  C17  H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  N11  H13  H14
CONECT      C30    3 C31  C29  H15
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C32  C28  H17
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  CL1
CONECT      C44    3 C3   N46  N45
CONECT      N46    2 C44  H18
CONECT      N45    3 C44  H19  H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C7   C4   C6
CONECT      N24    3 C8   S25  H22
CONECT      S25    4 N24  C28  O27  O26
CONECT      C28    3 C33  S25  C29
CONECT      C39    3 C34  C38  H23
CONECT      C38    3 C39  C37  H24
CONECT      C37    3 C38  CL2  C36
CONECT      CL2    1 C37
CONECT      C36    3 C35  C37  H25
CONECT      CL1    1 C35
CONECT      C29    3 C30  C28  H26
CONECT      O27    1 S25
CONECT      O26    1 S25
CONECT      N11    3 C9   C12  C16
CONECT      C17    4 C14  C18  H27  H28
CONECT      C18    4 C17  N19  H29  H30
CONECT      N19    3 C18  H31  H32
CONECT      O10    1 C9
CONECT      C6     3 C1   C5   H34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 N46
CONECT      H19    1 N45
CONECT      H20    1 N45
CONECT      H21    1 C4
CONECT      H22    1 N24
CONECT      H23    1 C39
CONECT      H24    1 C38
CONECT      H25    1 C36
CONECT      H26    1 C29
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 N19
CONECT      H32    1 N19
CONECT      H34    1 C6
END   
HET    0NW             73
HETNAM     0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-d
HETNAM   2 0NW ichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzen
HETNAM   3 0NW ecarboximidamide
FORMUL      0NW    C29 H33 Cl2 N5 O3 S1

RESIDUE   0NX     22
CONECT      O13    2 C12  H1
CONECT      C12    4 O13  C9   H2   H3
CONECT      C9     3 C12  C8   N10
CONECT      C8     3 C9   C7   H4
CONECT      N10    2 C9   O11
CONECT      O11    2 N10  C7
CONECT      C7     3 C8   O11  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C1     3 C2   C6   H9
CONECT      H1     1 O13
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C1
END   
HET    0NX             22
HETNAM     0NX (5-phenyl-1,2-oxazol-3-yl)methanol
FORMUL      0NX    C10 H9 N1 O2

RESIDUE   0NY     45
CONECT      C1     3 C2   N2   C8
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   N1   N3
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   N2   H1
CONECT      N2     2 C1   C4
CONECT      C5     3 C6   C8   O2
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H3
CONECT      C8     3 C1   C5   O1
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   H4   H5   H6
CONECT      O2     2 C5   C10
CONECT      C10    4 O2   H7   H8   H9
CONECT      N3     3 C3   C11  H10
CONECT      C11    4 N3   C12  C13  H11
CONECT      C12    4 C11  H12  H13  H14
CONECT      C13    4 C11  C14  H15  H16
CONECT      C14    3 C13  N4   C16
CONECT      N4     3 C14  N5   H17
CONECT      N5     2 N4   C15
CONECT      C15    3 N5   C16  C17
CONECT      C16    3 C14  C15  H18
CONECT      C17    4 C15  H19  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 N4
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C17
END   
HET    0NY             45
HETNAM     0NY 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propa
HETNAM   2 0NY n-2-yl]quinazolin-4-amine
FORMUL      0NY    C17 H21 N5 O2

RESIDUE   0NZ     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H3A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H12
CONECT      O3P    2 P    H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      H12    1 O2P
xxCONECT      H13    1 O3P
END   
HET    0NZ             28
HETSYN     0NZ 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose; 2-de
HETSYN   2 0NZ oxy-beta-D-glucopyranose 6-phosphate; 2-deoxy-6-O-phosp
HETSYN   3 0NZ hono-beta-D-glucose; 2-deoxy-6-O-phosphono-D-glucose; 2
HETSYN   4 0NZ -deoxy-6-O-phosphono-glucose
HETNAM     0NZ 2-deoxy-6-O-phosphono-beta-D-glucopyranose
FORMUL      0NZ    C6 H13 O8 P1

RESIDUE   0O0     53
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  C19
CONECT      C20    4 N8   H3   H4   H5
CONECT      C24    3 C28  C1   C25
CONECT      C28    3 C24  C31  N27
CONECT      C1     3 C24  C2   O21
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H7
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C2   C6   C18
CONECT      C9     3 N8   N10  O23
CONECT      C11    3 C6   N10  O22
CONECT      C12    3 C13  C17  N10
CONECT      C14    3 C13  C15  H9
CONECT      C16    3 C15  C17  H10
CONECT      C18    4 C7   H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C25    3 C24  N26  O30
CONECT      C29    4 N26  H17  H18  H19
CONECT      C31    4 C28  H20  H21  H22
CONECT      N8     3 C20  C5   C9
CONECT      N10    3 C9   C11  C12
CONECT      N26    3 C25  C29  N27
CONECT      N27    2 C28  N26
CONECT      O21    1 C1
CONECT      O22    1 C11
CONECT      O23    1 C9
CONECT      O30    2 C25  H6
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H6     1 O30
END   
HET    0O0             53
HETNAM     0O0 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-di
HETNAM   2 0O0 methyl-3-(2-methylphenyl)quinazoline-2,4-dione
FORMUL      0O0    C23 H22 N4 O4

RESIDUE   0O1     64
CONECT      C1     4 N1   C14  H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   N7
CONECT      N3     3 C6   C7   H9
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H11
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H13
CONECT      C13    4 N6   C15  H14  H15
CONECT      O1     1 C7
CONECT      C14    4 C1   C22  C23  H16
CONECT      N7     3 C6   H17  H18
CONECT      C15    4 C13  C16  H19  H20
CONECT      C16    3 C15  C18  C20
CONECT      C17    3 C18  C19  H21
CONECT      C18    3 C16  C17  H22
CONECT      C19    3 C17  C21  H23
CONECT      C20    3 C16  C21  H24
CONECT      C21    3 C19  C20  H25
CONECT      C22    4 C14  C24  H26  H27
CONECT      C23    4 C14  C25  H28  H29
CONECT      C24    4 C22  C25  H30  H31
CONECT      C25    4 C23  C24  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N3
CONECT      H10    1 C9
CONECT      H11    1 N4
CONECT      H13    1 N6
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 N7
CONECT      H18    1 N7
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
END   
HET    0O1             64
HETNAM     0O1 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phe
HETNAM   2 0O1 nylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin
HETNAM   3 0O1 -8-one
FORMUL      0O1    C25 H31 N7 O1

RESIDUE   0O2     58
CONECT      PD     4 O1D  O2D  O3D  O3C
CONECT      O1D    2 PD   H1
CONECT      O2D    1 PD
CONECT      O3D    2 PD   H2
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H3
CONECT      O3G    2 PG   H4
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    2 PB   H5
CONECT      O2B    1 PB
CONECT      O3B    2 PG   PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H6
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H7   H8
CONECT      C4'    4 C5'  O4'  C3'  H9
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H10
CONECT      O3'    2 C3'  PC
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H14
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H19
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H15  H16
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      PC     4 O3'  O1C  O2C  O3C
CONECT      O1C    2 PC   H18
CONECT      O2C    1 PC
CONECT      O3C    2 PD   PC
xxCONECT      H1     1 O1D
xxCONECT      H2     1 O3D
xxCONECT      H3     1 O2G
xxCONECT      H4     1 O3G
xxCONECT      H5     1 O1B
xxCONECT      H6     1 O1A
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C4'
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 C8
CONECT      H15    1 N2
CONECT      H16    1 N2
xxCONECT      H18    1 O1C
CONECT      H19    1 N1
END   
HET    0O2             58
HETNAM     0O2 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrog
HETNAM   2 0O2 en diphosphate)
FORMUL      0O2    C10 H18 N5 O20 P5

RESIDUE   0O3     27
CONECT      O20    2 P17  H1
CONECT      P17    4 O20  O19  O18  O16
CONECT      O19    1 P17
CONECT      O18    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    2 P13  H3
CONECT      O14    1 P13
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    3 C27  C1   C13
CONECT      C1     3 C30  H8   H9
CONECT      C13    4 C30  O3   H10  H11
CONECT      O3     2 C13  H12
xxCONECT      H1     1 O20
xxCONECT      H2     1 O18
xxCONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 O3
END   
HET    0O3             27
HETNAM     0O3 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
FORMUL      0O3    C5 H12 O8 P2

RESIDUE   0O4     50
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C12
CONECT      N3     3 C2   C4   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     4 C4   N6   H4   H5
CONECT      N6     3 C5   C11  C7
CONECT      C11    4 N6   C10  H7   H8
CONECT      C10    4 C11  O9   H9   H10
CONECT      O9     2 C10  C8
CONECT      C8     4 O9   C7   H11  H12
CONECT      C7     4 N6   C8   H13  H14
CONECT      C12    3 C2   C13  C17
CONECT      C13    3 C12  C14  H15
CONECT      C17    3 C12  C16  H16
CONECT      C16    3 C17  C15  H17
CONECT      C15    3 C16  C14  C18
CONECT      C14    3 C13  C15  H18
CONECT      C18    3 C15  N19  C27
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H19
CONECT      C27    3 C18  C26  C22
CONECT      C26    3 C27  C25  H20
CONECT      C25    3 C26  C24  H21
CONECT      C22    3 C27  C21  C23
CONECT      C21    3 C20  C22  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C25  C23  H24
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C13
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C20
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    0O4             50
HETNAM     0O4 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzami
HETNAM   2 0O4 de
FORMUL      0O4    C22 H23 N3 O2

RESIDUE   0O5     53
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  C13
CONECT      N20    3 C18  C21  H1
CONECT      C21    4 N20  C22  H2   H3
CONECT      C22    4 C21  N23  H4   H5
CONECT      N23    3 C22  C28  C27
CONECT      C28    4 N23  C24  H7   H8
CONECT      C24    4 C28  O26  H9   H10
CONECT      O26    2 C24  C25
CONECT      C25    4 O26  C27  H11  H12
CONECT      C27    4 N23  C25  H13  H14
CONECT      C13    3 C18  C17  C16
CONECT      C17    3 C13  C14  H15
CONECT      C14    3 C17  C9   H16
CONECT      C16    3 C13  C15  H17
CONECT      C15    3 C16  C9   H18
CONECT      C9     3 C14  C15  C4
CONECT      C4     3 C9   N6   C7
CONECT      N6     2 C4   C2
CONECT      C2     3 N6   C1   C3
CONECT      C1     4 C2   H19  H20  H21
CONECT      C7     3 C4   C12  C5
CONECT      C12    3 C7   C11  H22
CONECT      C11    3 C12  C10  H23
CONECT      C10    3 C11  C8   H24
CONECT      C8     3 C10  C5   H25
CONECT      C5     3 C7   C8   C3
CONECT      C3     3 C2   C5   H26
CONECT      H1     1 N20
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C17
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C8
CONECT      H26    1 C3
END   
HET    0O5             53
HETNAM     0O5 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl
HETNAM   2 0O5 ]benzamide
FORMUL      0O5    C23 H25 N3 O2

RESIDUE   0O6    174
CONECT      C      3 O    CA   NCE
CONECT      N      3 CA   CAC  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAA  HB   HBA
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 N    HAC HACA HACB
CONECT      CAD    4 NCB  HAD HADA HADB
CONECT      OAF    1 CCH
CONECT      OAG    1 CCI
CONECT      OAH    1 CCJ
CONECT      OAI    1 CCK
CONECT      OAJ    1 CCL
CONECT      OAK    2 CBI HOAK
CONECT      OAL    2 CBJ HOAL
CONECT      CAM    3 CAO  CAP  HAM
CONECT      CAN    3 CAQ  CAR  HAN
CONECT      CAO    3 CAM  CAS  HAO
CONECT      CAP    3 CAM  CAT  HAP
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAR    3 CAN  CAV  HAR
CONECT      CAS    3 CAO  CCO  HAS
CONECT      CAT    3 CAP  CCO  HAT
CONECT      CAU    3 CAQ  CCP  HAU
CONECT      CAV    3 CAR  CCP  HAV
CONECT      CAW    3 CAX  CCM  HAW
CONECT      CAX    3 CAW  CCN  HAX
CONECT      CAY    3 CAZ  CCM  HAY
CONECT      CAZ    3 CAY  CCN  HAZ
CONECT      CBA    3 CCQ  NDG HBAA
CONECT      CBB    3 CCR  NDH  HBB
CONECT      CBD    4 CAB  CCV  HBD HBDA
CONECT      CBE    4 CBG  CBK  HBE HBEA
CONECT      CBF    4 CBH  CBL  HBF HBFA
CONECT      CBG    4 CBE  CBU  HBG HBGA
CONECT      CBH    4 CBF  CBV  HBH HBHA
CONECT      CBI    4 OAK  CCS  HBI HBIA
CONECT      CBJ    4 OAL  CCT  HBJ HBJA
CONECT      CBK    4 CBE  CCM  HBK HBKA
CONECT      CBL    4 CBF  CCN  HBL HBLA
CONECT      CBM    4 CBO  CCS  HBM HBMA
CONECT      CBN    4 CBP  CCT  HBN HBNA
CONECT      CBO    4 CBM  CCW  HBO HBOA
CONECT      CBP    4 CBN  CCX  HBP HBPA
CONECT      CBQ    4 CBS  CCW  HBQ HBQA
CONECT      CBR    4 CBT  CCX  HBR HBRA
CONECT      CBS    4 CBQ  CCY  HBS HBSA
CONECT      CBT    4 CBR  CCZ  HBT HBTA
CONECT      CBU    4 CBG  NDG  HBU HBUA
CONECT      CBV    4 CBH  NDH  HBV HBVA
CONECT      NBW    2 NBY  CCQ
CONECT      NBX    2 NBZ  CCR
CONECT      NBY    2 NBW  NDG
CONECT      NBZ    2 NBX  NDH
CONECT      NCB    3 CAD  CCV HNCB
CONECT      NCC    3 CCI  CDA HNCC
CONECT      NCD    3 CCJ  CDB HNCD
CONECT      NCE    3 C    CDC HNCE
CONECT      NCF    3 CCH  CDD HNCF
CONECT      CCH    3 OAF  NCF  CCV
CONECT      CCI    3 OAG  NCC  CCY
CONECT      CCJ    3 OAH  NCD  CCZ
CONECT      CCK    3 OAI  CDC  NDE
CONECT      CCL    3 OAJ  CDD  NDF
CONECT      CCM    3 CAW  CAY  CBK
CONECT      CCN    3 CAX  CAZ  CBL
CONECT      CCO    3 CAS  CAT  CDA
CONECT      CCP    3 CAU  CAV  CDB
CONECT      CCQ    3 CBA  NBW  CDA
CONECT      CCR    3 CBB  NBX  CDB
CONECT      CCS    4 CBI  CBM  CDC  HCS
CONECT      CCT    4 CBJ  CBN  CDD  HCT
CONECT      CCV    4 CBD  NCB  CCH  HCV
CONECT      CCW    4 CBO  CBQ  NDE  HCW
CONECT      CCX    4 CBP  CBR  NDF  HCX
CONECT      CCY    4 CBS  CCI  NDE  HCY
CONECT      CCZ    4 CBT  CCJ  NDF  HCZ
CONECT      CDA    4 NCC  CCO  CCQ  HDA
CONECT      CDB    4 NCD  CCP  CCR  HDB
CONECT      CDC    4 NCE  CCK  CCS  HDC
CONECT      CDD    4 NCF  CCL  CCT  HDD
CONECT      NDE    3 CCK  CCW  CCY
CONECT      NDF    3 CCL  CCX  CCZ
CONECT      NDG    3 CBA  CBU  NBY
CONECT      NDH    3 CBB  CBV  NBZ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT     HNCB    1 NCB
CONECT     HNCC    1 NCC
CONECT     HNCD    1 NCD
CONECT     HNCE    1 NCE
CONECT     HNCF    1 NCF
CONECT      HCS    1 CCS
CONECT      HCT    1 CCT
CONECT      HCV    1 CCV
CONECT      HCW    1 CCW
CONECT      HCX    1 CCX
CONECT      HCY    1 CCY
CONECT      HCZ    1 CCZ
CONECT      HDA    1 CDA
CONECT      HDB    1 CDB
CONECT      HDC    1 CDC
CONECT      HDD    1 CDD
END   
HET    0O6            174
HETNAM     0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylb
HETNAM   2 0O6 is{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-pheny
HETNAM   3 0O6 lmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methyl
HETNAM   4 0O6 amino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]a
HETNAM   5 0O6 zepine-3-carboxamide]
FORMUL      0O6    C64 H88 N14 O8

RESIDUE   0O7     41
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C3   C7   H9
CONECT      C9     3 C6   C10  C25
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C24
CONECT      N13    3 C12  C14  S15
CONECT      C14    4 N13  H12  H13  H14
CONECT      S15    4 N13  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C23
CONECT      C19    3 C18  N20  H15
CONECT      N20    3 C19  N22  H16
CONECT      N22    2 N20  C23
CONECT      C23    3 C18  N22  C24
CONECT      C24    3 C12  C23  C25
CONECT      C25    3 C9   C24  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 N20
CONECT      H17    1 C25
END   
HET    0O7             41
HETNAM     0O7 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2
HETNAM   2 0O7 ,1]benzothiazine 4,4-dioxide
FORMUL      0O7    C18 H17 N3 O2 S1

RESIDUE   0O8     84
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   H21  H22  C11
CONECT      O4     2 P1   C4
CONECT      C4     4 O4   C5   C10  H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   N1   H9   H10
CONECT      N1     4 C6   C7   C8   C9
CONECT      C7     4 N1   H11  H12  H13
CONECT      C8     4 N1   H14  H15  H16
CONECT      C9     4 N1   C10  H17  H18
CONECT      C10    4 C4   C9   H19  H20
xxCONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      C11    4 C3   C12  H23  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    4 C14  C16  H31  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    4 C16  C18  H35  H36
CONECT      C18    4 C17  C19  H37  H38
CONECT      C19    4 C18  C20  H39  H40
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    4 C20  C22  H43  H44
CONECT      C22    4 C21  C23  H45  H46
CONECT      C23    4 C22  C24  H47  H48
CONECT      C24    4 C23  C25  H49  H50
CONECT      C25    4 C24  H51  H52  H53
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H36    1 C17
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H43    1 C21
CONECT      H44    1 C21
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H49    1 C24
CONECT      H50    1 C24
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C25
END   
HET    0O8             84
HETSYN     0O8 PERIFOSINE
HETNAM     0O8 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen p
HETNAM   2 0O8 hosphate
FORMUL      0O8    C25 H53 N1 O4 P1 1+

RESIDUE   0O9    108
CONECT      C5     4 C6   C4   O10  H1
CONECT      C6     4 C5   C1   H2   H3
CONECT      O7     2 C3   H4
CONECT      O19    1 P16
CONECT      P16    4 O19  O18  O17  O15
CONECT      O18    2 P16  H5
CONECT      O17    2 P16  C20
CONECT      C20    4 O17  C21  H6   H7
CONECT      C21    4 C20  O26  C22  H8
CONECT      O26    2 C21  C27
CONECT      C27    4 O26  H9   H10  H11
CONECT      C22    4 C21  O23  H12  H13
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H14  H15
CONECT      C25    4 C24  H16  H17  C7
CONECT      O15    2 P16  C4
CONECT      C4     4 C5   O15  C3   H19
CONECT      C3     4 O7   C4   C2   H20
CONECT      C2     4 C3   O8   C1   H21
CONECT      O8     2 C2   H22
CONECT      C1     4 C6   C2   O9   H23
CONECT      O9     2 C1   H24
CONECT      O10    2 C5   C11
CONECT      C11    4 O10  C12  H25  H26
CONECT      C12    4 C11  C14  C13  H27
CONECT      C14    4 C12  H28  H29  H30
CONECT      C13    4 C12  H31  H32  H33
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 O7
xxCONECT      H5     1 O18
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H19    1 C4
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 O8
CONECT      H23    1 C1
CONECT      H24    1 O9
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      C7     4 C25  C8   H18  H34
CONECT      C8     4 C7   C9   H35  H36
CONECT      C9     4 C8   C10  H37  H38
CONECT      C10    4 C9   C15  H39  H40
CONECT      C15    4 C10  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C16  C18  H45  H46
CONECT      C18    4 C17  C19  H47  H48
CONECT      C19    4 C18  C23  H49  H50
CONECT      C23    4 C19  C26  H51  H52
CONECT      C26    4 C23  C28  H53  H54
CONECT      C28    4 C26  C29  H55  H56
CONECT      C29    4 C28  C30  H57  H58
CONECT      C30    4 C29  C31  H59  H60
CONECT      C31    4 C30  C32  H61  H62
CONECT      C32    4 C31  H63  H64  H65
CONECT      H18    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H38    1 C9
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C18
CONECT      H48    1 C18
CONECT      H49    1 C19
CONECT      H50    1 C19
CONECT      H51    1 C23
CONECT      H52    1 C23
CONECT      H53    1 C26
CONECT      H54    1 C26
CONECT      H55    1 C28
CONECT      H56    1 C28
CONECT      H57    1 C29
CONECT      H58    1 C29
CONECT      H59    1 C30
CONECT      H60    1 C30
CONECT      H61    1 C31
CONECT      H62    1 C31
CONECT      H63    1 C32
CONECT      H64    1 C32
CONECT      H65    1 C32
END   
HET    0O9            108
HETNAM     0O9 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-
HETNAM   2 0O9 2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen
HETNAM   3 0O9  (S)-phosphate
FORMUL      0O9    C32 H65 O10 P1

RESIDUE   0OA    115
CONECT      O15    2 P12  H1
CONECT      P12    4 O15  O14  O13  O11
CONECT      O14    1 P12
CONECT      O13    2 P12  C16
CONECT      C16    4 O13  C17  H2   H3
CONECT      C17    4 C16  O22  C18  H4
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  H5   H6   H7
CONECT      C18    4 C17  O19  H8   H9
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H10  H11
CONECT      C21    4 C20  H12  H13  C13
CONECT      O11    2 P12  C4
CONECT      C4     4 O11  C3   C5   H15
CONECT      C3     4 C4   O7   C2   H16
CONECT      O7     2 C3   H17
CONECT      C2     4 C3   O8   C1   H18
CONECT      O8     2 C2   H19
CONECT      C5     4 C4   C6   O10  H20
CONECT      C6     4 C5   C1   H21  H22
CONECT      C1     4 C2   C6   O9   H23
CONECT      O9     2 C1   H24
CONECT      O10    2 C5   C7
xxCONECT      H1     1 O15
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 O7
CONECT      H18    1 C2
CONECT      H19    1 O8
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C1
CONECT      H24    1 O9
CONECT      C7     4 O10  C8   H14  H25
CONECT      C13    4 C21  C14  H35  H36
CONECT      C14    4 C13  C15  H37  H38
CONECT      C15    4 C14  C19  H39  H40
CONECT      C19    4 C15  C22  H41  H42
CONECT      C22    4 C19  C24  H43  H44
CONECT      C24    4 C22  C25  H45  H46
CONECT      C25    4 C24  C26  H47  H48
CONECT      C26    4 C25  C27  H49  H50
CONECT      C27    4 C26  C28  H51  H52
CONECT      C28    4 C27  C29  H53  H54
CONECT      C29    4 C28  C30  H55  H56
CONECT      C30    4 C29  C31  H57  H58
CONECT      C31    4 C30  C32  H59  H60
CONECT      C32    4 C31  C33  H61  H62
CONECT      C33    4 C32  C34 H541 H551
CONECT      C34    4 C33 H561 H571 H581
CONECT      H35    1 C13
CONECT      H36    1 C13
CONECT      H37    1 C14
CONECT      H38    1 C14
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C19
CONECT      H42    1 C19
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C25
CONECT      H48    1 C25
CONECT      H49    1 C26
CONECT      H50    1 C26
CONECT      H51    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H55    1 C29
CONECT      H56    1 C29
CONECT      H57    1 C30
CONECT      H58    1 C30
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H61    1 C32
CONECT      H62    1 C32
CONECT      C8     4 C7   C9   C35 H591
CONECT      C9     4 C8   C10 H601 H611
CONECT      C10    4 C9   C11 H621  H63
CONECT      C11    4 C10  C12  H64  H65
CONECT      C12    4 C11  C35  H66  H67
CONECT      C35    4 C8   C12  H68  H69
CONECT      H14    1 C7
CONECT      H25    1 C7
CONECT     H541    1 C33
CONECT     H551    1 C33
CONECT     H561    1 C34
CONECT     H571    1 C34
CONECT     H581    1 C34
CONECT     H591    1 C8
CONECT     H601    1 C9
CONECT     H611    1 C9
CONECT     H621    1 C10
CONECT      H63    1 C10
CONECT      H64    1 C11
CONECT      H65    1 C11
CONECT      H66    1 C12
CONECT      H67    1 C12
CONECT      H68    1 C35
CONECT      H69    1 C35
END   
HET    0OA            115
HETSYN     0OA phosphatidylinositol ether lipid analogue 24 (PIA24)
HETNAM     0OA (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxy
HETNAM   2 0OA cyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrog
HETNAM   3 0OA en (S)-phosphate
FORMUL      0OA    C35 H69 O10 P1

RESIDUE   0OB     24
CONECT      CAU    3 OAC  CAM  O1
CONECT      OAC    1 CAU
CONECT      CAM    4 CAU  CAN  H2   H3
CONECT      CAN    4 CAM  CAW  H4   H5
CONECT      CAW    3 CAN  CAK  SAS
CONECT      CAK    3 CAW  CAX  H6
CONECT      SAS    2 CAW  CAY
CONECT      CAX    3 CAK  CAY  CAI
CONECT      CAY    3 SAS  CAX  CAJ
CONECT      CAJ    3 CAY  CAH  H7
CONECT      CAH    3 CAJ  CAG  H8
CONECT      CAG    3 CAH  CAI  H9
CONECT      CAI    3 CAX  CAG  H10
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAI
CONECT      O1     2 CAU  H1
CONECT      H1     1 O1
END   
HET    0OB             24
HETNAM     0OB 3-(1-benzothiophen-2-yl)propanoic acid
FORMUL      0OB    C11 H10 O2 S1

RESIDUE   0OC     20
CONECT      CAA    4 NAJ  H1   H2   H3
CONECT      NAJ    3 CAA  CAB  SAK
CONECT      CAB    4 NAJ  H4   H5   H6
CONECT      SAK    4 NAJ  OAC  OAD  CAI
CONECT      OAC    1 SAK
CONECT      OAD    1 SAK
CONECT      CAI    3 SAK  CAF  CAG
CONECT      CAF    3 CAI  CAE  H7
CONECT      CAE    3 CAF  SAH  H8
CONECT      SAH    2 CAE  CAG
CONECT      CAG    3 CAI  SAH  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 CAG
END   
HET    0OC             20
HETNAM     0OC N,N-dimethylthiophene-3-sulfonamide
FORMUL      0OC    C6 H9 N1 O2 S2

RESIDUE   0OD     63
CONECT      CL1    1 RH
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      S1     2 C3   C5
CONECT      C2     4 N1   C3   C4   H2
CONECT      N2     3 C1   C4   H3
CONECT      O2     1 C10
CONECT      C3     4 S1   C2   H4   H5
CONECT      N3     3 C10  C11  H6
CONECT      C4     4 C2   N2   C5   H7
CONECT      C5     4 S1   C4   C6   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    3 O2   N3   C9
CONECT      C11    4 N3   C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 RH   C12  C14  C17
CONECT      C14    4 RH   C13  C15  C18
CONECT      C15    4 RH   C14  C16  C19
CONECT      C16    4 RH   C15  C17  C20
CONECT      C17    4 RH   C13  C16  C21
CONECT      C18    4 C14  H21  H22  H23
CONECT      C19    4 C15  H24  H25  H26
CONECT      C20    4 C16  H27  H28  H29
CONECT      C21    4 C17  H30  H31  H32
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      CL2    1 RH
CONECT      CL3    1 RH
END   
HET    0OD             63
HETSYN     0OD [Cp*(Biot-methylene)RhCl(H2O)2]+
HETNAM     0OD trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-
HETNAM   2 0OD [(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4
HETNAM   3 0OD -yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)
FORMUL      0OD    C21 H32 Cl3 N3 O2 Rh1 S1 1+

RESIDUE   0OE     61
CONECT      N1     3 N2   C5   H1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H2
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  H6
CONECT      C12    3 C4   N13  N16
CONECT      N13    3 C12  C14  C31
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  N16  C20
CONECT      N16    2 C12  C15
CONECT      C17    3 C14  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H9
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      C27    3 C24  O28  O29
CONECT      O28    2 C27  H14
CONECT      O29    1 C27
CONECT      CL     1 C8
CONECT      C31    4 N13  C32  H15  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      N34    3 C33  C35  C38
CONECT      C35    3 N34  N36  H21
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38  H22
CONECT      C38    3 N34  C37  H23
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 O28
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C37
CONECT      H23    1 C38
END   
HET    0OE             61
HETNAM     0OE 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imid
HETNAM   2 0OE azol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
FORMUL      0OE    C29 H23 Cl1 N6 O2

RESIDUE   0OF     60
CONECT      C1     4 C2   C7   C26  H1
CONECT      C2     3 C1   N3   O8
CONECT      N3     3 C2   C4   C24
CONECT      C4     3 N3   C5   C13
CONECT      C5     3 C4   N6   C10
CONECT      N6     3 C5   C7   C14
CONECT      C7     3 C1   N6   O9
CONECT      O8     1 C2
CONECT      O9     1 C7
CONECT      C10    3 C5   C11  H2
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C4   C12  H4
CONECT      C14    3 N6   C15  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C20    4 C11  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 N3   C25  H10  H11
CONECT      C25    4 C24  H12  H13  H14
CONECT      C26    3 C1   C27  C31
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C27  C29  O32
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  C33
CONECT      C31    3 C26  C30  H17
CONECT      O32    2 C28  H18
CONECT      C33    3 C30  C34  C38
CONECT      C34    3 C33  N35  H19
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  C37  H20
CONECT      C37    3 C36  C38  H21
CONECT      C38    3 C33  C37  H22
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 O32
CONECT      H19    1 C34
CONECT      H20    1 C36
CONECT      H21    1 C37
CONECT      H22    1 C38
END   
HET    0OF             60
HETNAM     0OF (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phe
HETNAM   2 0OF nyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H
HETNAM   3 0OF )-dione
FORMUL      0OF    C29 H22 F3 N3 O3

RESIDUE   0OG     65
CONECT      C01    3 C02  N05  C27
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  N04  C21
CONECT      N04    3 C03  N05  C06
CONECT      N05    2 C01  N04
CONECT      C06    3 N04  C07  C11
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  N12
CONECT      C10    3 C09  C11  N14
CONECT      C11    3 C06  C10  H4
CONECT      N12    3 C09  C13  C29
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C10  C13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C15  C19  O37
CONECT      C21    3 C03  C22  O25
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  O25  C26
CONECT      O25    2 C21  C24
CONECT      C26    4 C24  H10  H11  H12
CONECT      C27    4 C01  C28  H13  H14
CONECT      C28    4 C27  H15  H16  H17
CONECT      C29    4 N12  C30  H18  H19
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  N32  H21
CONECT      N32    3 C31  C33  H20
CONECT      C33    3 N32  C34  O36
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C30  C34  H23
CONECT      O36    1 C33
CONECT      O37    2 C20  H24
CONECT      C38    3 C17  O39  O40
CONECT      O39    2 C38  H25
CONECT      O40    1 C38
CONECT      H1     1 C02
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 O37
CONECT      H25    1 O39
CONECT      H20    1 N32
END   
HET    0OG             65
HETNAM     0OG 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1
HETNAM   2 0OG -[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazo
HETNAM   3 0OG l-2-yl}-4-hydroxybenzoic acid
FORMUL      0OG    C30 H25 N5 O5

RESIDUE   0OH     49
CONECT      OAF    2 PBC  H1
CONECT      PBC    4 OAF  OAG  OAB  OAS
CONECT      OAG    1 PBC
CONECT      OAB    2 PBC  H2
CONECT      OAS    2 PBC  PBE
CONECT      PBE    4 OAS  OAI  OAD  OAT
CONECT      OAI    2 PBE  H3
CONECT      OAD    1 PBE
CONECT      OAT    2 PBE  PBD
CONECT      PBD    4 OAT  OAH  OAC  OAR
CONECT      OAH    2 PBD  H4
CONECT      OAC    1 PBD
CONECT      OAR    2 PBD  CAL
CONECT      CAL    4 OAR  CBB  H5   H6
CONECT      CBB    4 CAL  CAZ  CAN  CAX
CONECT      CAZ    4 CBB  CAN  CAY  H7
CONECT      CAN    4 CBB  CAZ  H8   H9
CONECT      CAX    4 CBB  OAE  CAM  H10
CONECT      OAE    2 CAX  H11
CONECT      CAM    4 CAX  CAY  H12  H13
CONECT      CAY    4 CAZ  CAM  N9   H14
CONECT      N9     3 CAY  C8   C4
CONECT      C8     3 N9   N7   H15
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAB
xxCONECT      H3     1 OAI
xxCONECT      H4     1 OAH
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAZ
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAX
CONECT      H11    1 OAE
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAY
CONECT      H15    1 C8
CONECT      H16    1 C2
CONECT      H17    1 N6
CONECT      H18    1 N6
END   
HET    0OH             49
HETNAM     0OH North-methanocarba-2'-deoxyadenosine triphosphate
FORMUL      0OH    C12 H18 N5 O11 P3

RESIDUE   0OI     21
CONECT      O12    1 C03
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 O12  N02  N04
CONECT      C05    3 C06  C10  N04
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C05  C09  F11
CONECT      F11    1 C10
CONECT      N02    3 C01  C03  H8
CONECT      N04    3 C03  C05  H9
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 N02
CONECT      H9     1 N04
END   
HET    0OI             21
HETNAM     0OI N-(2-fluorophenyl)-N'-methylurea
FORMUL      0OI    C8 H9 F1 N2 O1

RESIDUE   0OJ     49
CONECT      OAF    2 PBC  H1
CONECT      PBC    4 OAF  OAG  OAB  OAS
CONECT      OAG    2 PBC  H2
CONECT      OAB    1 PBC
CONECT      OAS    2 PBC  PBE
CONECT      PBE    4 OAS  OAI  OAD  OAT
CONECT      OAI    1 PBE
CONECT      OAD    2 PBE  H3
CONECT      OAT    2 PBE  PBD
CONECT      PBD    4 OAT  OAH  OAC  OAR
CONECT      OAH    1 PBD
CONECT      OAC    2 PBD  H4
CONECT      OAR    2 PBD  CAL
CONECT      CAL    4 OAR  CAY  H5   H6
CONECT      CAY    4 CAL  CAZ  CAX  H7
CONECT      CAZ    4 CAY  CAN  CBB  H8
CONECT      CAN    4 CAZ  CBB  H9   H10
CONECT      CAX    4 CAY  OAE  CAM  H11
CONECT      OAE    2 CAX  H12
CONECT      CAM    4 CAX  CBB  H13  H14
CONECT      CBB    4 CAZ  CAN  CAM  N9
CONECT      N9     3 CBB  C8   C4
CONECT      C8     3 N9   N7   H15
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAG
xxCONECT      H3     1 OAD
xxCONECT      H4     1 OAC
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAY
CONECT      H8     1 CAZ
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAX
CONECT      H12    1 OAE
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 C8
CONECT      H16    1 C2
CONECT      H17    1 N6
CONECT      H18    1 N6
END   
HET    0OJ             49
HETNAM     0OJ South-methanocarba-2'-deoxyadenosine triphosphate
FORMUL      0OJ    C12 H18 N5 O11 P3

RESIDUE   0OK     27
CONECT      CAG    3 CAC  CAM  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAM  H5
CONECT      CAM    3 CAG  CAH  NAQ
CONECT      NAQ    3 CAM  CAK  CAN
CONECT      CAK    3 NAQ  NAL  H6
CONECT      NAL    2 CAK  CAO
CONECT      CAO    3 NAL  CAI  CAP
CONECT      CAI    3 CAO  CAE  H7
CONECT      CAE    3 CAI  CAF  H8
CONECT      CAF    3 CAE  CAJ  H9
CONECT      CAJ    3 CAF  CAP  H10
CONECT      CAP    3 CAO  CAJ  CAN
CONECT      CAN    3 NAQ  CAP  OAA
CONECT      OAA    1 CAN
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAJ
END   
HET    0OK             27
HETNAM     0OK 3-phenylquinazolin-4(3H)-one
FORMUL      0OK    C14 H10 N2 O1

RESIDUE   0OL     29
CONECT      CAJ    4 CAH  NAN  H1   H2
CONECT      CAH    4 CAJ  CAG  H3   H4
CONECT      CAG    4 CAH  CAI  H5   H6
CONECT      CAI    4 CAG  CAK  H7   H8
CONECT      CAK    4 CAI  NAN  H9   H10
CONECT      NAN    3 CAJ  CAK  CAL
CONECT      CAL    3 NAN  OAA  CAM
CONECT      OAA    1 CAL
CONECT      CAM    3 CAL  CAE  CAF
CONECT      CAE    3 CAM  CAC  H11
CONECT      CAC    3 CAE  CAB  H12
CONECT      CAB    3 CAC  CAD  H13
CONECT      CAD    3 CAB  CAF  H14
CONECT      CAF    3 CAM  CAD  H15
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAB
CONECT      H14    1 CAD
CONECT      H15    1 CAF
END   
HET    0OL             29
HETNAM     0OL phenyl(piperidin-1-yl)methanone
FORMUL      0OL    C12 H15 N1 O1

RESIDUE   0OM     27
CONECT      CAG    3 CAC  CAO  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAO  H5
CONECT      CAO    3 CAG  CAH  CAK
CONECT      CAK    4 CAO  OAM  H6   H7
CONECT      OAM    2 CAK  CAN
CONECT      CAN    3 OAM  OAA  CAP
CONECT      OAA    1 CAN
CONECT      CAP    3 CAN  CAI  CAJ
CONECT      CAI    3 CAP  CAE  H8
CONECT      CAE    3 CAI  CAF  H9
CONECT      CAF    3 CAE  NAL  H10
CONECT      NAL    2 CAF  CAJ
CONECT      CAJ    3 CAP  NAL  H11
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAI
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAJ
END   
HET    0OM             27
HETSYN     0OM Benzyl nicotinate
HETNAM     0OM benzyl pyridine-3-carboxylate
FORMUL      0OM    C13 H11 N1 O2

RESIDUE   0ON     25
CONECT      CAG    3 CAC  CAN  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAN  H5
CONECT      CAN    3 CAG  CAH  NAL
CONECT      NAL    3 CAN  CAM  H6
CONECT      CAM    3 NAL  OAA  CAO
CONECT      OAA    1 CAM
CONECT      CAO    3 CAM  CAI  CAJ
CONECT      CAI    3 CAO  CAE  H7
CONECT      CAE    3 CAI  CAF  H8
CONECT      CAF    3 CAE  NAK  H9
CONECT      NAK    2 CAF  CAJ
CONECT      CAJ    3 CAO  NAK  H10
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 NAL
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAJ
END   
HET    0ON             25
HETSYN     0ON N-phenylnicotinamide
HETNAM     0ON N-phenylpyridine-3-carboxamide
FORMUL      0ON    C12 H10 N2 O1

RESIDUE   0OO     27
CONECT      CAG    3 CAC  CAN  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAN  H5
CONECT      CAN    3 CAG  CAH  OAL
CONECT      OAL    2 CAN  CAO
CONECT      CAO    3 OAL  CAJ  CAI
CONECT      CAJ    3 CAO  CAM  H6
CONECT      CAI    3 CAO  CAE  H7
CONECT      CAE    3 CAI  CAF  H8
CONECT      CAF    3 CAE  CAM  H9
CONECT      CAM    3 CAJ  CAF  CAK
CONECT      CAK    4 CAM  OAA  H10  H11
CONECT      OAA    2 CAK  H12
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 OAA
END   
HET    0OO             27
HETNAM     0OO (3-phenoxyphenyl)methanol
FORMUL      0OO    C13 H12 O2

RESIDUE   0OP     30
CONECT      CAF    3 CAC  CAN  H1
CONECT      CAC    3 CAF  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAG  H4
CONECT      CAG    3 CAD  CAN  H5
CONECT      CAN    3 CAF  CAG  CAL
CONECT      CAL    4 CAN  OAM  H6   H7
CONECT      OAM    2 CAL  CAP
CONECT      CAP    3 OAM  CAJ  CAI
CONECT      CAJ    3 CAP  CAO  H8
CONECT      CAI    3 CAP  CAE  H9
CONECT      CAE    3 CAI  CAH  H10
CONECT      CAH    3 CAE  CAO  H11
CONECT      CAO    3 CAJ  CAH  CAK
CONECT      CAK    4 CAO  OAA  H12  H13
CONECT      OAA    2 CAK  H14
CONECT      H1     1 CAF
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAG
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAE
CONECT      H11    1 CAH
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 OAA
END   
HET    0OP             30
HETNAM     0OP [3-(benzyloxy)phenyl]methanol
FORMUL      0OP    C14 H14 O2

RESIDUE   0OQ     43
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  CAL  NAY
CONECT      CAL    3 CAU  CAF  H1
CONECT      CAF    3 CAL  CAG  H2
CONECT      CAG    3 CAF  CAT  H3
CONECT      CAT    3 CAG  NAY  CAW
CONECT      NAY    3 CAU  CAT  CAP
CONECT      CAP    4 NAY  CAV  H4   H5
CONECT      CAV    4 CAP  CAN  CAM  H6
CONECT      CAN    4 CAV  NAX  H7   H8
CONECT      CAM    4 CAV  CAW  H9   H10
CONECT      CAW    4 CAT  CAM  CAO  H11
CONECT      CAO    4 CAW  NAX  H12  H13
CONECT      NAX    3 CAN  CAO  CAQ
CONECT      CAQ    3 NAX  OAA  CAR
CONECT      OAA    1 CAQ
CONECT      CAR    3 CAQ  CAH  CAI
CONECT      CAH    3 CAR  CAJ  H14
CONECT      CAJ    3 CAH  CAS  H15
CONECT      CAS    3 CAJ  CAZ  CAK
CONECT      CAZ    4 CAS  FAD  FAE  FAC
CONECT      FAD    1 CAZ
CONECT      FAE    1 CAZ
CONECT      FAC    1 CAZ
CONECT      CAK    3 CAS  CAI  H16
CONECT      CAI    3 CAR  CAK  H17
CONECT      H1     1 CAL
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAV
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAW
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAI
END   
HET    0OQ             43
HETNAM     0OQ (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexa
HETNAM   2 0OQ hydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
FORMUL      0OQ    C19 H17 F3 N2 O2

RESIDUE   0OR     43
CONECT      O19    2 P20  H1
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    1 P20
CONECT      O22    2 P20  H2
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24  H3
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H4   H5
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H6   H7   H8
CONECT      C31    4 C29  H9   H10  H11
CONECT      C32    4 C29  O33  C34  H12
CONECT      O33    2 C32  H13
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H14
CONECT      C37    4 N36  C38  H15  H16
CONECT      C38    4 C37  C39  H17  H18
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  H19  H20
xxCONECT      H1     1 O19
xxCONECT      H2     1 O22
xxCONECT      H3     1 O26
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 O33
CONECT      H14    1 N36
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 N41
CONECT      H20    1 N41
END   
HET    0OR             43
HETNAM     0OR N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp
HETNAM   2 0OR horyl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
FORMUL      0OR    C9 H20 N2 O10 P2

RESIDUE   0OS     77
CONECT      CBM    3 CAQ  CBL  O5
CONECT      CAQ    3 CBM  CBI  H2
CONECT      CBL    3 CBM  CAN  O4
CONECT      CAN    3 CBL  CAM  H1
CONECT      CAM    3 CAN  CBI  H5
CONECT      CBI    3 CAQ  CAM  CAV
CONECT      CAV    4 CBI  CAY  H6   H7
CONECT      CAY    4 CAV  CBO  H8   H9
CONECT      CBO    4 CAY  CBK  OBD  H10
CONECT      CBK    3 CBO  CAP  CAL
CONECT      CAP    3 CBK  CBJ  H11
CONECT      CAL    3 CBK  CAJ  H12
CONECT      CAJ    3 CAL  CAK  H13
CONECT      CAK    3 CAJ  CBJ  H14
CONECT      CBJ    3 CAP  CAK  O1
CONECT      OBD    2 CBO  C
CONECT      C      3 OBD  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H16
CONECT      CB     4 CA   CAT  H17  H18
CONECT      CAT    4 CB   CAU  H19  H20
CONECT      CAU    4 CAT  CAZ  H21  H22
CONECT      CAZ    4 CAU  N    H23  H24
CONECT      N      3 CA   CAZ  S1
CONECT      S1     4 N    OAE  OAF  CBN
CONECT      OAE    1 S1
CONECT      OAF    1 S1
CONECT      CBN    3 S1   CAR  CAS
CONECT      CAR    3 CBN  CBG  H27
CONECT      CBG    3 CAR  CL2  CAO
CONECT      CL2    1 CBG
CONECT      CAO    3 CBG  CBH  H28
CONECT      CBH    3 CAO  CL1  CAS
CONECT      CL1    1 CBH
CONECT      CAS    3 CBN  CBH  H29
CONECT      H2     1 CAQ
CONECT      H5     1 CAM
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAY
CONECT      H9     1 CAY
CONECT      H10    1 CBO
CONECT      H11    1 CAP
CONECT      H12    1 CAL
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H16    1 CA
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAZ
CONECT      H24    1 CAZ
CONECT      H27    1 CAR
CONECT      H28    1 CAO
CONECT      H29    1 CAS
CONECT      O1     2 CBJ  C2
CONECT      C2     4 O1   H26  H30  C3
CONECT      H26    1 C2
CONECT      H30    1 C2
CONECT      C3     3 C2   O2   O3
CONECT      O2     2 C3   H33
CONECT      H33    1 O2
CONECT      O3     1 C3
CONECT      O4     2 CBL  C4
CONECT      C4     4 O4   H3   H4   H15
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H15    1 C4
CONECT      O5     2 CBM  C5
CONECT      C5     4 O5   H25  H31  H32
CONECT      H1     1 CAN
CONECT      H25    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C5
END   
HET    0OS             77
HETNAM     0OS {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]pipe
HETNAM   2 0OS ridin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]
HETNAM   3 0OS phenoxy}acetic acid
FORMUL      0OS    C31 H33 Cl2 N1 O9 S1

RESIDUE   0OT     51
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  OAT  H4   H5
CONECT      OAT    2 CAL  CAY
CONECT      CAY    3 OAT  CAV  CAX
CONECT      CAV    3 CAY  BR2  CAI
CONECT      BR2    1 CAV
CONECT      CAI    3 CAV  CAU  H6
CONECT      CAU    3 CAI  BR1  CAJ
CONECT      BR1    1 CAU
CONECT      CAJ    3 CAU  CAX  H7
CONECT      CAX    3 CAY  CAJ  CAP
CONECT      CAP    4 CAX  NAQ  H8   H9
CONECT      NAQ    3 CAP  CAN  H10
CONECT      CAN    4 NAQ  CAM  H12  H13
CONECT      CAM    4 CAN  CAO  H14  H15
CONECT      CAO    4 CAM  NAR  H16  H17
CONECT      NAR    3 CAO  CAW  H18
CONECT      CAW    3 NAR  CAK  NAS
CONECT      CAK    3 CAW  CAZ  H19
CONECT      CAZ    3 CAK  OAB  CBB
CONECT      OAB    1 CAZ
CONECT      CBB    3 CAZ  CAH  CBA
CONECT      CAH    3 CBB  CAF  H21
CONECT      CAF    3 CAH  CAE  H22
CONECT      CAE    3 CAF  CAG  H23
CONECT      CAG    3 CAE  CBA  H24
CONECT      CBA    3 CBB  CAG  NAS
CONECT      NAS    3 CAW  CBA  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 NAQ
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 NAR
CONECT      H19    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAF
CONECT      H23    1 CAE
CONECT      H24    1 CAG
CONECT      H11    1 NAS
END   
HET    0OT             51
HETNAM     0OT 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)q
HETNAM   2 0OT uinolin-4(1H)-one
FORMUL      0OT    C21 H23 Br2 N3 O2

RESIDUE   0OU     44
CONECT      CAI    3 CAS  CAU  H1
CONECT      CAS    3 CAI  CL1  CAH
CONECT      CL1    1 CAS
CONECT      CAH    3 CAS  CAT  H2
CONECT      CAT    3 CAH  CL2  CAJ
CONECT      CL2    1 CAT
CONECT      CAJ    3 CAT  CAU  H3
CONECT      CAU    3 CAI  CAJ  CAO
CONECT      CAO    4 CAU  NAP  H4   H5
CONECT      NAP    3 CAO  CAM  H6
CONECT      CAM    4 NAP  CAL  H8   H9
CONECT      CAL    4 CAM  CAN  H10  H11
CONECT      CAN    4 CAL  NAQ  H12  H13
CONECT      NAQ    3 CAN  CAV  H14
CONECT      CAV    3 NAQ  CAK  NAR
CONECT      CAK    3 CAV  CAW  H15
CONECT      CAW    3 CAK  OAA  CAY
CONECT      OAA    1 CAW
CONECT      CAY    3 CAW  CAG  CAX
CONECT      CAG    3 CAY  CAE  H17
CONECT      CAE    3 CAG  CAD  H18
CONECT      CAD    3 CAE  CAF  H19
CONECT      CAF    3 CAD  CAX  H20
CONECT      CAX    3 CAY  CAF  NAR
CONECT      NAR    3 CAV  CAX  H7
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAJ
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAP
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 CAK
CONECT      H17    1 CAG
CONECT      H18    1 CAE
CONECT      H19    1 CAD
CONECT      H20    1 CAF
CONECT      H7     1 NAR
END   
HET    0OU             44
HETNAM     0OU 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-
HETNAM   2 0OU 4(1H)-one
FORMUL      0OU    C19 H19 Cl2 N3 O1

RESIDUE   0OV     42
CONECT      C24    3 C15  N20  N25
CONECT      C22    2 C21  N23
CONECT      C21    4 C22  N20  H1   H2
CONECT      C18    3 C16  C19  H3
CONECT      C16    3 C18  C15  O17
CONECT      C15    3 C24  C16  C13
CONECT      C6     4 C5   C7   H4   H5
CONECT      C4     4 C2   C5   H6   H7
CONECT      C2     4 C4   C1   C8   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C11    3 O10  N12  N25
CONECT      C5     4 C6   C4   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C2   C7   O10  H16
CONECT      O10    2 C11  C8
CONECT      N12    2 C11  C13
CONECT      C13    3 C15  N12  N14
CONECT      N14    3 C13  H17  H18
CONECT      O17    1 C16
CONECT      C19    3 C18  N20  H19
CONECT      N20    3 C24  C21  C19
CONECT      N23    1 C22
CONECT      N25    2 C24  C11
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C18
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 N14
CONECT      H18    1 N14
CONECT      H19    1 C19
END   
HET    0OV             42
HETNAM     0OV [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrid
HETNAM   2 0OV o[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
FORMUL      0OV    C16 H19 N5 O2

RESIDUE   0OW     45
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   C4   O3
CONECT      C4     3 C2   C5   C16
CONECT      C5     3 C4   N6   N7
CONECT      C10    4 C11  C14  O9   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C10  C13  H10  H11
CONECT      O3     1 C2
CONECT      N6     3 C5   H12  H13
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   O9   N15
CONECT      O9     2 C10  C8
CONECT      N15    2 C8   C16
CONECT      C16    3 C4   N15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C20  C23  H14
CONECT      C20    4 C18  C21  H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C18  C22  O25  H21
CONECT      O25    2 C23  H22
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 O25
END   
HET    0OW             45
HETNAM     0OW 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclope
HETNAM   2 0OW ntyl]oxy}pyrimidine-5-carboxamide
FORMUL      0OW    C15 H22 N4 O4

RESIDUE   0OX     30
CONECT      C2     3 C4   N1   O3
CONECT      C4     3 C2   C5   C15
CONECT      C5     3 C4   N6   H1
CONECT      C10    4 C11  C9   H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C9   H8   H9
CONECT      N1     3 C2   H10  H11
CONECT      O3     1 C2
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   O8   N14
CONECT      O8     2 C7   C9
CONECT      C9     4 C10  C13  O8   H12
CONECT      N14    2 C7   C15
CONECT      C15    3 C4   N14  N16
CONECT      N16    3 C15  H13  H14
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C9
CONECT      H13    1 N16
CONECT      H14    1 N16
END   
HET    0OX             30
HETNAM     0OX 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
FORMUL      0OX    C10 H14 N4 O2

RESIDUE   0OY     28
CONECT      O1     1 C1
CONECT      C1     3 O1   N    C2
CONECT      N      3 C1   C11  C8
CONECT      C11    4 N    C10  H1   H2
CONECT      C10    4 C11  O3   H3   H4
CONECT      O3     2 C10  C9
CONECT      C9     4 O3   C8   H5   H6
CONECT      C8     4 N    C9   H7   H8
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H9
CONECT      C6     3 C7   C5   H10
CONECT      C5     3 C6   O2   C4
CONECT      O2     2 C5   H11
CONECT      C4     3 C5   C3   H12
CONECT      C3     3 C2   C4   H13
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 O2
CONECT      H12    1 C4
CONECT      H13    1 C3
END   
HET    0OY             28
HETNAM     0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone
FORMUL      0OY    C11 H13 N1 O3

RESIDUE   0P0     38
CONECT      N      4 CA   H    H2   H3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      N1     3 CD   CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  HG
CONECT      N2     3 C1   CA2  H4
CONECT      CA2    4 N2   C2   HA2  HA3
CONECT      C2     3 CA2  O2  OXT1
CONECT      O2     1 C2
CONECT     OXT1    2 C2  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 SG
CONECT      H4     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    0P0             38
HETSYN     0P0 glutathione
HETNAM     0P0 N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
FORMUL      0P0    C10 H18 N3 O6 S1 1+

RESIDUE   0P1     82
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 CA1  O3   N2
CONECT      O3     1 C9
CONECT      CB1    4 CA1 HB11 HB21 HB31
CONECT      CA2    4 CB2  N2   P    HA2
CONECT      CB2    4 CA2  CG  HB12 HB22
CONECT      CG     4 CB2  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C9   CA2  HN2
CONECT      P      4 CA2  O11  O21  OP
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      CA3    4 CB3  CC   OP   HA3
CONECT      CB3    4 CA3  CG1 HB13 HB23
CONECT      CG1    3 CB3 CD11 CD21
CONECT     CD11    3 CG1  CE1  HD1
CONECT     CD21    3 CG1  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CC     3 CA3  OS   O4
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA3
CONECT      OS     2 CC   CS
CONECT      O4     1 CC
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HA2    1 CA2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN2    1 N2
xxCONECT      HO2    1 O21
CONECT      HA3    1 CA3
CONECT     HB13    1 CB3
CONECT     HB23    1 CB3
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    0P1             82
HETSYN     0P1 Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe
HETNAM     0P1 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1
HETNAM   2 0P1 -benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-me
HETNAM   3 0P1 thylbutyl }-L-alaninamide
FORMUL      0P1    C29 H40 N3 O9 P1

RESIDUE   0P2     49
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  HN2
CONECT      CA1    4 N1   CB1  B    HA1
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      B      3 CA1  O11  O21
CONECT      O11    2 B    HO1
CONECT      O21    2 B    HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN2    1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HO1    1 O11
CONECT      HO2    1 O21
END   
HET    0P2             49
HETSYN     0P2 ZAIB
HETNAM     0P2 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboran
HETNAM   2 0P2 yl)-2-methylbutyl]-L-alaninamide
FORMUL      0P2    C16 H25 B1 N2 O5

RESIDUE   0P4     41
CONECT      CAH    3 CAR  CAT  H1
CONECT      CAR    3 CAH  CL1  CAG
CONECT      CL1    1 CAR
CONECT      CAG    3 CAR  CAS  H2
CONECT      CAS    3 CAG  CL2  CAI
CONECT      CL2    1 CAS
CONECT      CAI    3 CAS  CAT  H3
CONECT      CAT    3 CAH  CAI  CAM
CONECT      CAM    4 CAT  NAO  H4   H5
CONECT      NAO    3 CAM  CAK  H6
CONECT      CAK    4 NAO  CAJ  H8   H9
CONECT      CAJ    4 CAK  CAL  H10  H11
CONECT      CAL    4 CAJ  NAP  H12  H13
CONECT      NAP    3 CAL  CAU  H14
CONECT      CAU    3 NAP  NAQ  NAN
CONECT      NAQ    3 CAU  CAW  H15
CONECT      CAW    3 NAQ  CAF  CAV
CONECT      CAF    3 CAW  CAD  H16
CONECT      CAD    3 CAF  CAC  H17
CONECT      CAC    3 CAD  CAE  H18
CONECT      CAE    3 CAC  CAV  H19
CONECT      CAV    3 CAW  CAE  NAN
CONECT      NAN    2 CAU  CAV
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAI
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 NAO
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAP
CONECT      H15    1 NAQ
CONECT      H16    1 CAF
CONECT      H17    1 CAD
CONECT      H18    1 CAC
CONECT      H19    1 CAE
END   
HET    0P4             41
HETNAM     0P4 N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane
HETNAM   2 0P4 -1,3-diamine
FORMUL      0P4    C17 H18 Cl2 N4

RESIDUE   0P5     56
CONECT      CL1    1 CAY
CONECT      CAY    3 CL1  CAJ  CBD
CONECT      CAJ    3 CAY  CAZ  H1
CONECT      CAZ    3 CAJ  OAV  CAF
CONECT      OAV    2 CAZ  CAA
CONECT      CAA    4 OAV  H2   H3   H4
CONECT      CAF    3 CAZ  CAG  H5
CONECT      CAG    3 CAF  CBD  H6
CONECT      CBD    3 CAY  CAG  OAW
CONECT      OAW    2 CBD  C4
CONECT      C4     3 OAW  C5   N3
CONECT      C5     3 C4   C6   H7
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N    N1
CONECT      N      3 C2   CA   CAM
CONECT      CA     4 N    C    H8   H9
CONECT      CAM    4 N    CAL  H10  H11
CONECT      CAL    4 CAM  NAS  H12  H13
CONECT      NAS    3 CAL  C    H14
CONECT      C      3 CA   NAS  O
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAT
CONECT      NAT    3 C6   CAN  H15
CONECT      CAN    4 NAT  CBC  H16  H17
CONECT      CBC    3 CAN  NAU  NAR
CONECT      NAU    3 CBC  CBG  H18
CONECT      CBG    3 NAU  CAI  CBF
CONECT      CAI    3 CBG  CAE  H19
CONECT      CAE    3 CAI  CAD  H20
CONECT      CAD    3 CAE  CAH  H21
CONECT      CAH    3 CAD  CBF  H22
CONECT      CBF    3 CBG  CAH  NAR
CONECT      NAR    2 CBC  CBF
CONECT      H1     1 CAJ
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 C5
CONECT      H8     1 CA
CONECT      H9     1 CA
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAS
CONECT      H15    1 NAT
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 NAU
CONECT      H19    1 CAI
CONECT      H20    1 CAE
CONECT      H21    1 CAD
CONECT      H22    1 CAH
END   
HET    0P5             56
HETNAM     0P5 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-
HETNAM   2 0P5 methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
FORMUL      0P5    C23 H22 Cl1 N7 O3

RESIDUE   0P6     20
CONECT      CAE    3 CAG  CAI  H1
CONECT      CAG    3 CAE  CAK  H2
CONECT      CAK    3 CAG  CAF  CAL
CONECT      CAF    3 CAK  CAC  H3
CONECT      CAC    3 CAF  CAD  H4
CONECT      CAD    3 CAC  CAJ  H5
CONECT      CAJ    3 CAD  OAB  CAL
CONECT      OAB    2 CAJ  H6
CONECT      CAL    3 CAK  CAJ  NAH
CONECT      NAH    2 CAL  CAI
CONECT      CAI    3 CAE  NAH  NAA
CONECT      NAA    3 CAI  H7   H8
CONECT      H1     1 CAE
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 OAB
CONECT      H7     1 NAA
CONECT      H8     1 NAA
END   
HET    0P6             20
HETNAM     0P6 2-aminoquinolin-8-ol
FORMUL      0P6    C9 H8 N2 O1

RESIDUE   0P8     48
CONECT      CAA    4 OAS  H1   H2   H3
CONECT      OAS    2 CAA  CAX
CONECT      CAX    3 OAS  CAU  CAW
CONECT      CAU    3 CAX  BR1  CAI
CONECT      BR1    1 CAU
CONECT      CAI    3 CAU  CAT  H4
CONECT      CAT    3 CAI  BR2  CAJ
CONECT      BR2    1 CAT
CONECT      CAJ    3 CAT  CAW  H5
CONECT      CAW    3 CAX  CAJ  CAO
CONECT      CAO    4 CAW  NAP  H6   H7
CONECT      NAP    3 CAO  CAM  H8
CONECT      CAM    4 NAP  CAL  H10  H11
CONECT      CAL    4 CAM  CAN  H12  H13
CONECT      CAN    4 CAL  NAQ  H14  H15
CONECT      NAQ    3 CAN  CAV  H16
CONECT      CAV    3 NAQ  CAK  NAR
CONECT      CAK    3 CAV  CAY  H17
CONECT      CAY    3 CAK  OAB  CBA
CONECT      OAB    1 CAY
CONECT      CBA    3 CAY  CAH  CAZ
CONECT      CAH    3 CBA  CAF  H19
CONECT      CAF    3 CAH  CAE  H20
CONECT      CAE    3 CAF  CAG  H21
CONECT      CAG    3 CAE  CAZ  H22
CONECT      CAZ    3 CBA  CAG  NAR
CONECT      NAR    3 CAV  CAZ  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 NAP
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 NAQ
CONECT      H17    1 CAK
CONECT      H19    1 CAH
CONECT      H20    1 CAF
CONECT      H21    1 CAE
CONECT      H22    1 CAG
CONECT      H9     1 NAR
END   
HET    0P8             48
HETNAM     0P8 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)
HETNAM   2 0P8 quinolin-4(1H)-one
FORMUL      0P8    C20 H21 Br2 N3 O2

RESIDUE   0PA     21
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C3   C6   H7   H7A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    0PA             21
HETNAM     0PA cyclopentylacetic acid
FORMUL      0PA    C7 H12 O2

RESIDUE   0PC     51
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 CA1  O3   CM
CONECT      O3     1 C9
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      CM     4 C9   CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0PC             51
HETSYN     0PC ZPACK
HETNAM     0PC Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-
HETNAM   2 0PC 2-oxopropyl]-L-phenylalaninamide
FORMUL      0PC    C21 H23 Cl1 N2 O4

RESIDUE   0PF     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C3   C7   H9
CONECT      C9     3 C6   C10  C26
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C25
CONECT      N13    3 C12  C14  S15
CONECT      C14    4 N13  H12  H13  H14
CONECT      S15    4 N13  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C24
CONECT      C19    3 C18  N20  H15
CONECT      N20    2 C19  N21
CONECT      N21    3 N20  C22  C24
CONECT      C22    4 N21  C23  H16  H17
CONECT      C23    4 C22  H18  H19  H20
CONECT      C24    3 C18  N21  C25
CONECT      C25    3 C12  C24  C26
CONECT      C26    3 C9   C25  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C26
END   
HET    0PF             47
HETNAM     0PF 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[
HETNAM   2 0PF 4,3-c][2,1]benzothiazine 4,4-dioxide
FORMUL      0PF    C20 H21 N3 O2 S1

RESIDUE   0PI     65
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   C    HN2
CONECT      C      4 N    P    H1   H2
CONECT      P      4 C    O11  O21  OS
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      OS     2 P    CA
CONECT      CA     4 OS   C9   CB   HA
CONECT      C9     3 CA   O    N1
CONECT      O      1 C9
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C9   CA1  H
CONECT      CA1    4 N1   CC   CB1  HA1
CONECT      CC     3 CA1  O3   OXT
CONECT      O3     1 CC
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      OXT    2 CC   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
xxCONECT      HO2    1 O21
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HXT    1 OXT
END   
HET    0PI             65
HETSYN     0PI ZGP(O)LL
HETNAM     0PI N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9
HETNAM   2 0PI -phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine
FORMUL      0PI    C21 H33 N2 O8 P1

RESIDUE   0PJ     66
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   C    HN2
CONECT      C      4 N    P    H1   H2
CONECT      P      4 C    O11  O21  N1
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      N1     3 P    CA   H
CONECT      CA     4 N1   C9   CB   HA
CONECT      C9     3 CA   O    N2
CONECT      O      1 C9
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C9   CA1  H3
CONECT      CA1    4 N2   CC   CB1  HA1
CONECT      CC     3 CA1  O3   OXT
CONECT      O3     1 CC
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      OXT    2 CC   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
xxCONECT      HO2    1 O21
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H3     1 N2
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HXT    1 OXT
END   
HET    0PJ             66
HETSYN     0PJ ZGPLL
HETNAM     0PJ N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 0PJ sphoryl]-L-leucyl-L-leucine
FORMUL      0PJ    C21 H34 N3 O7 P1

RESIDUE   0PK     70
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   HN2
CONECT      CA     4 N    P    CB   HA
CONECT      P      4 CA   O1P  O2P  N1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 P    CA1  H
CONECT      CA1    4 N1   C    CB1  HA1
CONECT      C      3 CA1  O    N2
CONECT      O      1 C
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    4 CB1 CD11 CD21  HG
CONECT     CD11    4 CG1 HD11 HD12 HD13
CONECT     CD21    4 CG1 HD21 HD22 HD23
CONECT      N2     3 C    CA2  H1
CONECT      CA2    4 N2   C9   CB2  HA2
CONECT      C9     3 CA2  O3   OXT
CONECT      O3     1 C9
CONECT      CB2    4 CA2 HB11 HB22 HB31
CONECT      OXT    2 C9   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      HN2    1 N
CONECT      HA     1 CA
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD21    1CD21
CONECT     HD22    1CD21
CONECT     HD23    1CD21
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB11    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HXT    1 OXT
END   
HET    0PK             70
HETSYN     0PK ZFPLA
HETNAM     0PK N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenyleth
HETNAM   2 0PK yl](hydroxy)phosphoryl]-L-leucyl-L-alanine
FORMUL      0PK    C25 H34 N3 O7 P1

RESIDUE   0PL     57
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   S27
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   CL1
CONECT      CL1    1 C9
CONECT      C11    4 C6   C13  C17  H11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14 HO16
CONECT      C17    3 C11  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C25
CONECT      N21    3 C20  C22  N23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      N23    2 N21  N24
CONECT      N24    2 N23  C25
CONECT      C25    3 C20  N24  C26
CONECT      C26    3 C17  C25  H26
CONECT      S27    4 N2   O28  O29  C30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    3 S27  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HO16    1 O16
END   
HET    0PL             57
HETNAM     0PL (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl
HETNAM   2 0PL ]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propano
HETNAM   3 0PL ic acid
FORMUL      0PL    C24 H23 Cl1 N4 O4 S1

RESIDUE   0PO    104
CONECT      C      3 O1   C2   N
CONECT      O1     1 C
CONECT      N1     2 C2   C10
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   H4
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C4   C5   C10
CONECT      C10    3 N1   C8   C9
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O    N2
CONECT      O      1 C1
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N2     3 C1   CA1  H1
CONECT      CA1    4 N2   CC   CB1  HA1
CONECT      CC     4 CA1  OXT  CM   HC
CONECT      OXT    2 CC   HOR
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 CC   N11  HM1  HM2
CONECT      N11    3 CM   C21  C61
CONECT      C21    4 N11  C31  CD   H2
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  S    H41
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      CD     3 C21  O2   N3
CONECT      O2     1 CD
CONECT      N12    2 C22  C62
CONECT      C22    3 N12  C32  H21
CONECT      C32    3 C22  C42  CE
CONECT      C42    3 C32  C52  H42
CONECT      C52    3 C42  C62  H53
CONECT      C62    3 N12  C52  H63
CONECT      CE     4 C32  S    H11  H2A
CONECT      S      2 C41  CE
CONECT      N3     3 CD   C1'  HN
CONECT      C1'    4 N3   C2'  C3'  C4'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      C4'    4 C1' H4'1 H4'2 H4'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT      HC     1 CC
CONECT      HOR    1 OXT
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H21    1 C22
CONECT      H42    1 C42
CONECT      H53    1 C52
CONECT      H63    1 C62
CONECT      H11    1 CE
CONECT      H2A    1 CE
CONECT      HN     1 N3
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    0PO            104
HETNAM     0PO N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylca
HETNAM   2 0PO rbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl
HETNAM   3 0PO }-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2
HETNAM   4 0PO -carboxamide
FORMUL      0PO    C41 H52 N6 O4 S1

RESIDUE   0PP     99
CONECT      C      3 O    C2   N
CONECT      O      1 C
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N2     3 C1   CA1  H1
CONECT      CA1    4 N2   C9   CB1  HA1
CONECT      C9     4 CA1  OXT  CM   HC
CONECT      OXT    2 C9   HOR
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C9   N'   HM2  HM3
CONECT      N'     3 CM   C'  HN'2
CONECT      C'     3 N'   O'   C2'
CONECT      O'     1 C'
CONECT      C2'    4 C'   CT1  C1'  H2'
CONECT      CT1    4 C2'  CT2  CT3  CT4
CONECT      CT2    4 CT1 HT21 HT22 HT23
CONECT      CT3    4 CT1 HT31 HT32 HT33
CONECT      CT4    4 CT1 HT41 HT42 HT43
CONECT      C1'    4 C2'  CC  H1'1 H1'2
CONECT      CC     3 C1'  O2   N3
CONECT      O2     1 CC
CONECT      N3     3 CC   C31  HN
CONECT      C31    4 N3   C41  C21  H31
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  H51  H52  H53
CONECT      C21    4 C31  C11  H21  H22
CONECT      C11    4 C21  H11  H12  H13
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT      HC     1 C9
CONECT      HOR    1 OXT
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT     HN'2    1 N'
CONECT      H2'    1 C2'
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT23    1 CT2
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HN     1 N3
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H53    1 C51
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
END   
HET    0PP             99
HETNAM     0PP (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-
HETNAM   2 0PP hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threon
HETNAM   3 0PP yl]amino}butyl]butanediamide
FORMUL      0PP    C37 H51 N5 O6

RESIDUE   0PQ     66
CONECT      N      3 C20  HN1  HN2
CONECT      C20    4 N    P    CB   HA
CONECT      P      4 C20  O1P  O2P  CM
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB     4 C20  CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 P    CA1  HM1  HM2
CONECT      CA1    4 CM   CB1  C21  HA1
CONECT      CB1    4 CA1  CG1 HB11 HB21
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      C21    3 CA1  O7   N1
CONECT      O7     1 C21
CONECT      N1     3 C21  CA   H
CONECT      CA     4 N1   C    CB2  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB2    4 CA   CG2 HB22  HB3
CONECT      CG2    3 CB2 CD12 CD22
CONECT     CD12    3 CG2 CE12 HD12
CONECT     CD22    3 CG2 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE22
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 C20
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H      1 N1
CONECT      HA2    1 CA
CONECT     HB22    1 CB2
CONECT      HB3    1 CB2
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE22    1CE22
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    0PQ             66
HETNAM     0PQ N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho
HETNAM   2 0PQ sphoryl]-2-benzylpropanoyl}-L-phenylalanine
FORMUL      0PQ    C27 H31 N2 O5 P1

RESIDUE   0PR     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N    H4A  HA1
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
CONECT      HA1    1 C4A
END   
HET    0PR             49
HETSYN     0PR PHOSPHO-5'-PYRIDOXYL TYROSINE
HETNAM     0PR N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 0PR 4-yl}methyl)-L-tyrosine
FORMUL      0PR    C17 H21 N2 O8 P1

RESIDUE   0PX     95
CONECT      O      1 C
CONECT      C      3 O    C2   N
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      N2     3 C1   CA1  H1
CONECT      CA1    4 N2   CB1  CH   HA1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1  CE1 HD12 HD13
CONECT      CD2    4 CG1  CE2 HD23 HD24
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA1  OH  CB11  HH
CONECT      OH     2 CH   HO
CONECT     CB11    4 CH   CA' HB11 HB12
CONECT      CA'    4CB11  CB'  C9   HA'
CONECT      CB'    4 CA' CG11  CG2  HB'
CONECT     CG11    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      C9     3 CA'  O2   N3
CONECT      O2     1 C9
CONECT      N3     3 C9   C11  HN2
CONECT      C11    4 N3   C21  H11  H12
CONECT      C21    4 C11  C31  C41  C51
CONECT      C31    4 C21  H31  H32  H33
CONECT      C41    4 C21  H41  H42  H43
CONECT      C51    4 C21  H51  H52  H53
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD24    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT     HB11    1CB11
CONECT     HB12    1CB11
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN2    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H53    1 C51
END   
HET    0PX             95
HETSYN     0PX U92163
HETNAM     0PX N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylp
HETNAM   2 0PX ropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinoli
HETNAM   3 0PX n-2-ylcar bonyl)-L-aspartamide
FORMUL      0PX    C34 H51 N5 O5

RESIDUE   0PY     11
CONECT      C5     3 N1   C4   H5
CONECT      N1     2 C5   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 N1   C2   H1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    0PY             11
HETSYN     0PY Azabenzene; Azine
HETNAM     0PY pyridine
FORMUL      0PY    C5 H5 N

RESIDUE   0PZ     19
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   O    C6   H10
CONECT      O      2 C5   C6
CONECT      C6     4 C5   O    H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
END   
HET    0PZ             19
HETNAM     0PZ (2R)-2-butyloxirane
FORMUL      0PZ    C6 H12 O1

RESIDUE   0Q1     42
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    3 CAU  OAV  CAC
CONECT      OAV    2 CAT  NAW
CONECT      NAW    2 OAV  CAB
CONECT      CAB    3 NAW  CAA  CAC
CONECT      CAA    4 CAB  H4   H5   H6
CONECT      CAC    3 CAT  CAB  CAD
CONECT      CAD    3 CAC  CAR  CAE
CONECT      CAR    3 CAD  CAQ  H7
CONECT      CAQ    3 CAR  CAG  CAJ
CONECT      CAE    3 CAD  CAF  H8
CONECT      CAF    3 CAE  CAG  H9
CONECT      CAG    3 CAQ  CAF  CAH
CONECT      CAH    4 CAG  CAI  H10  H11
CONECT      CAI    4 CAH  CAJ  H12  H13
CONECT      CAJ    4 CAQ  CAI  OAS  CAK
CONECT      OAS    2 CAJ  H14
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  H15
CONECT      CAM    3 CAL  CAN  H16
CONECT      CAN    3 CAM  CAO  H17
CONECT      CAO    3 CAN  CAP  H18
CONECT      CAP    3 CAK  CAO  H19
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAR
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 OAS
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAP
END   
HET    0Q1             42
HETNAM     0Q1 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihy
HETNAM   2 0Q1 dro-1H-inden-1-ol
FORMUL      0Q1    C20 H19 N1 O2

RESIDUE   0Q2     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   N10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H4
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N22
CONECT      C8     3 C7   C9   C20
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C13  C18  H6
CONECT      C13    4 C11  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C18  O19  H13
CONECT      C18    4 C11  C16  H14  H15
CONECT      O19    2 C16  H16
CONECT      C20    4 C8   C21  H17  H5
CONECT      C21    3 C20  N22  H18
CONECT      N22    2 C7   C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 O19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H5     1 C20
END   
HET    0Q2             38
HETNAM     0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-
HETNAM   2 0Q2 1(8H)-yl)cyclohexanol
FORMUL      0Q2    C15 H18 N4 O1

RESIDUE   0Q4    129
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     4 CA2  N3   HC1  HC2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    4 CB2  CD1  CD2  HG
CONECT      CD1    4 CG3 HD11 HD12 HD13
CONECT      CD2    4 CG3 HD21 HD22 HD23
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O2   N4
CONECT      O2     1 C3
CONECT      CB3    4 CA3  CG4 HB22 HB31
CONECT      CG4    3 CB3 CD11 CD21
CONECT     CD11    3 CG4  CE1  HD1
CONECT     CD21    3 CG4  CE2 HD24
CONECT      CE1    3CD11  CZ1  HE1
CONECT      CE2    3CD21  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ
CONECT      N4     3 C3   CA4  H4
CONECT      CA4    4 N4   C4   CB4  HA4
CONECT      C4     3 CA4  O3   N5
CONECT      O3     1 C4
CONECT      CB4    4 CA4  CG5 HB23 HB32
CONECT      CG5    4 CB4  CD3 HG24 HG31
CONECT      CD3    3 CG5  OE1  OE2
CONECT      OE1    1 CD3
CONECT      OE2    2 CD3 HE21
CONECT      N5     3 C4   CA5  H5
CONECT      CA5    4 N5   C5   CB5  HA5
CONECT      C5     3 CA5  O4   N6
CONECT      O4     1 C5
CONECT      CB5    4 CA5 HB11 HB24 HB33
CONECT      N6     3 C5   CA6  H6
CONECT      CA6    4 N6   C6   CB6  HA6
CONECT      C6     3 CA6  O5   N7
CONECT      O5     1 C6
CONECT      CB6    4 CA6  CG6 HB25 HB34
CONECT      CG6    4 CB6  CD4 HG25 HG32
CONECT      CD4    4 CG6  CE  HD25 HD31
CONECT      CE     4 CD4 HE11 HE22  HE3
CONECT      N7     3 C6   HN1 HN21
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HC1    1 C2
CONECT      HC2    1 C2
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT      HG     1 CG3
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB22    1 CB3
CONECT     HB31    1 CB3
CONECT      HD1    1CD11
CONECT     HD24    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ1
CONECT      H4     1 N4
CONECT      HA4    1 CA4
CONECT     HB23    1 CB4
CONECT     HB32    1 CB4
CONECT     HG24    1 CG5
CONECT     HG31    1 CG5
CONECT     HE21    1 OE2
CONECT      H5     1 N5
CONECT      HA5    1 CA5
CONECT     HB11    1 CB5
CONECT     HB24    1 CB5
CONECT     HB33    1 CB5
CONECT      H6     1 N6
CONECT      HA6    1 CA6
CONECT     HB25    1 CB6
CONECT     HB34    1 CB6
CONECT     HG25    1 CG6
CONECT     HG32    1 CG6
CONECT     HD25    1 CD4
CONECT     HD31    1 CD4
CONECT     HE11    1 CE
CONECT     HE22    1 CE
CONECT      HE3    1 CE
CONECT      HN1    1 N7
CONECT     HN21    1 N7
END   
HET    0Q4            129
HETSYN     0Q4 Inhibitor analogues of CA-p2
HETNAM     0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-val
HETNAM   2 0Q4 yl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutam
HETNAM   3 0Q4 yl-L-alanyl-L-norleucinamide
FORMUL      0Q4    C40 H70 N11 O8 1+

RESIDUE   0Q5     91
CONECT      O4     1 C27
CONECT      C27    3 O4   N3   C
CONECT      N3     3 C27  C36  C28
CONECT      C36    4 N3   C35  H1   H2
CONECT      C35    4 C36  C30  H3   H4
CONECT      C30    3 C35  C31  C29
CONECT      C31    3 C30  C32  H5
CONECT      C32    3 C31  C33  H6
CONECT      C33    3 C32  C34  H7
CONECT      C34    3 C33  C29  H8
CONECT      C29    3 C30  C34  C28
CONECT      C28    4 N3   C29  H9   H10
CONECT      C      3 C27  C5   C1
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   C9   N1
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C9   C11  H13  H14
CONECT      C11    4 C10  C12  H15  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      N1     3 C8   C13  N
CONECT      C13    3 N1   C18  C14
CONECT      C18    3 C13  C17  H20
CONECT      C17    3 C18  C16  H21
CONECT      C16    3 C17  C15  H22
CONECT      C15    3 C16  C14  H23
CONECT      C14    3 C13  C15  H24
CONECT      N      2 N1   C7
CONECT      C7     3 C6   N    C19
CONECT      C19    4 C7   O    H25  H26
CONECT      O      2 C19  H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      C2     3 C3   C1   C20
CONECT      C1     3 C    C2   H30
CONECT      C20    3 C2   O1   N2
CONECT      O1     1 C20
CONECT      N2     3 C20  S    H31
CONECT      S      4 N2   O2   O3   C21
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C21    4 S    C22  H32  H33
CONECT      C22    4 C21  SI1  H34  H35
CONECT      SI1    4 C22  C26  C25  C24
CONECT      C26    4 SI1  H36  H37  H38
CONECT      C25    4 SI1  H39  H40  H41
CONECT      C24    4 SI1  H42  H43  H44
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H3     1 C35
CONECT      H4     1 C35
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C33
CONECT      H8     1 C34
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 C14
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 O
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C1
CONECT      H31    1 N2
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C24
END   
HET    0Q5             91
HETNAM     0Q5 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-
HETNAM   2 0Q5 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trim
HETNAM   3 0Q5 ethylsilyl)ethyl]sulfonyl}benzamide
FORMUL      0Q5    C36 H44 N4 O5 S1 Si1

RESIDUE   0Q6     30
CONECT      CAK    3 CAL  CAJ  H1
CONECT      CAL    3 CAK  BR   CAN
CONECT      BR     1 CAL
CONECT      CAN    3 CAL  CAO  H2
CONECT      CAO    3 CAN  CAP  H3
CONECT      CAP    3 CAO  CAJ  H4
CONECT      CAJ    3 CAK  CAP  CAI
CONECT      CAI    4 CAJ  OAH  H5   H6
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAF  CAQ
CONECT      CAF    3 CAG  CAE  H7
CONECT      CAE    3 CAF  CAD  H8
CONECT      CAD    3 CAE  CAB  CAR
CONECT      CAB    3 CAD  OAC  NAA
CONECT      OAC    1 CAB
CONECT      NAA    3 CAB  H9   H10
CONECT      CAR    3 CAD  CAQ  H11
CONECT      CAQ    3 CAG  CAR  H12
CONECT      H1     1 CAK
CONECT      H2     1 CAN
CONECT      H3     1 CAO
CONECT      H4     1 CAP
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 NAA
CONECT      H10    1 NAA
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
END   
HET    0Q6             30
HETNAM     0Q6 4-[(3-bromophenyl)methoxy]benzamide
FORMUL      0Q6    C14 H12 Br1 N1 O2

RESIDUE   0QA     28
CONECT      O2     1 N3
CONECT      N3     2 O2   N2
CONECT      N2     3 N3   C10  C9
CONECT      C10    4 N2   H1   H2   H3
CONECT      C9     4 N2   C8   H4   H5
CONECT      C8     4 C9   C7   H6   H7
CONECT      C7     4 C8   C6   H8   H9
CONECT      C6     3 C7   O1   C5
CONECT      O1     1 C6
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C5   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   N1   H12
CONECT      N1     2 C3   C4
CONECT      C4     3 C5   N1   H13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C4
END   
HET    0QA             28
HETNAM     0QA 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
FORMUL      0QA    C10 H13 N3 O2

RESIDUE   0QB    102
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    CA
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      N1     3 C3   CA   CB
CONECT      C3     3 N1   O1   CN
CONECT      O1     1 C3
CONECT      CA     4 C    N1   HA2  HA3
CONECT      CB     4 N1   CG2  CG   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C4     3 O2   CA1  N2
CONECT      O2     1 C4
CONECT      CA1    4 C4   CN   CB1  HA
CONECT      CN     4 C3   CA1  HN2  HN3
CONECT      CB1    4 CA1  CG1  HB1  HB2
CONECT      CG1    3 CB1 CD21  ND1
CONECT     CD21    3 CG1  SE2 HD21
CONECT      SE2    2CD21 CE11
CONECT     CE11    3 SE2  ND1  NZ
CONECT      ND1    2 CG1 CE11
CONECT      NZ     3CE11 HNZ1 HNZ2
CONECT      C11    4 C21  O11  C32 H121
CONECT      C21    4 C11  C31  N2   H2
CONECT      C31    4 C21  C1'  H31  H32
CONECT      C1'    4 C31  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C4   C21 HN22
CONECT      O11    2 C11  HO1
CONECT      N11    3 C22  C5   CM1
CONECT      C22    3 N11  O21  C32
CONECT      O21    1 C22
CONECT      C32    4 C11  C22  C41 H321
CONECT      C41    4 C32  C5   H41  H42
CONECT      C5     4 N11  C41  CM2  CM3
CONECT      CM1    4 N11 HM11 HM12 HM13
CONECT      CM2    4 C5  HM21 HM22 HM23
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA     1 CA1
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT     HD21    1CD21
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT     H121    1 C11
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN22    1 N2
CONECT      HO1    1 O11
CONECT     H321    1 C32
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    0QB            102
HETSYN     0QB P2-P3 butanediamide renin inhibitor (3)
HETNAM     0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)
HETNAM   2 0QB -1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl
HETNAM   3 0QB -2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-
HETNAM   4 0QB oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
FORMUL      0QB    C36 H54 N6 O5 S1

RESIDUE   0QE      5
CONECT      C1     4 CL1  H    HA   HB
CONECT      CL1    1 C1
CONECT      H      1 C1
CONECT      HA     1 C1
CONECT      HB     1 C1
END   
HET    0QE              5
HETSYN     0QE Chloro Methyl group
HETNAM     0QE chloromethane
FORMUL      0QE    C1 H3 Cl1

RESIDUE   0QF     96
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   S
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S      4 N4   O1S  O2S  N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   S1   HA1
CONECT      C1     3 CA1  O2   N2
CONECT      O2     1 C1
CONECT      S1     2 CA1  C11
CONECT      C11    4 S1   C21  H11  H12
CONECT      C21    4 C11 H211 H221  H23
CONECT      C12    4 N2   C22  C7'  H13
CONECT      N2     3 C1   C12  HN1
CONECT      C22    4 C12  O21  C31  H2
CONECT      O21    2 C22  HO2
CONECT      C31    4 C22  O3   C4   H3
CONECT      O3     2 C31  HO3
CONECT      C4     4 C31  C51  H41  H42
CONECT      C51    4 C4   C61  C7   H5
CONECT      C61    4 C51 H611 H621  H63
CONECT      C7     4 C51  H71  H72  H73
CONECT      C7'    4 C12  C1' H7'1 H7'2
CONECT      C1'    4 C7'  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H23    1 C21
CONECT      H13    1 C12
CONECT      HN1    1 N2
CONECT      H2     1 C22
CONECT      HO2    1 O21
CONECT      H3     1 C31
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C51
CONECT     H611    1 C61
CONECT     H621    1 C61
CONECT      H63    1 C61
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    0QF             96
HETSYN     0QF PD-133,450
HETNAM     0QF N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-met
HETNAM   2 0QF hylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nal
HETNAM   3 0QF pha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide
FORMUL      0QF    C31 H52 N4 O7 S2

RESIDUE   0QG     55
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C1   CA2  H1
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG11 CG21  HB
CONECT     CG11    4 CB2  CD1 HG14 HG15
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT      CD1    4CG11 HD11 HD12 HD13
CONECT      OXT    2 C2   HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    0QG             55
HETNAM     0QG 3-methyl-L-valyl-L-prolyl-L-isoleucine
FORMUL      0QG    C17 H31 N3 O4

RESIDUE   0QH     73
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N2
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     4 N2   C3   C1M  CA2
CONECT      N2     3 C    N1  HN22
CONECT      C3     4 N1   C11  H1   H2A
CONECT      C11    3 C3   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1M    4 N1  H1M1 H1M2 H1M3
CONECT      CA2    4 N1   CA1 HA21 HA22
CONECT      CA1    3 CA2  O2   N11
CONECT      O2     1 CA1
CONECT      C12    3 N11  C22  C61
CONECT      N11    3 CA1  C12 HN12
CONECT      C22    3 C12  C32  H21
CONECT      C32    3 C22  C41  H31
CONECT      C41    3 C32  C51  C1'
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C12  C51  H61
CONECT      C1'    4 C41  C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN22    1 N2
CONECT      H1     1 C3
CONECT      H2A    1 C3
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HN12    1 N11
CONECT      H21    1 C22
CONECT      H31    1 C32
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0QH             73
HETNAM     0QH (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]a
HETNAM   2 0QH mino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)
HETNAM   3 0QH amino]pentanoyl}diazanium
FORMUL      0QH    C27 H36 F3 N4 O3 1+

RESIDUE   0QI     48
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   CH   C3   H2
CONECT      CH     4 C2   S    HH1  HH2
CONECT      S      2 CH   HS
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CM   C5   H4
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      C5     4 C4   H51  H52  H53
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C6
CONECT      OXT    2 C    HXT
CONECT      C6     4 OH   HC1  HC2  HC3
CONECT      H2     1 C2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HS     1 S
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT      HC1    1 C6
CONECT      HC2    1 C6
CONECT      HC3    1 C6
END   
HET    0QI             48
HETNAM     0QI O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-
HETNAM   2 0QI L-tyrosine
FORMUL      0QI    C17 H25 N1 O4 S1

RESIDUE   0QJ     73
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H2
CONECT      CBA    4 CAZ  H3   H4   H5
CONECT      CAZ    4 CBA  CBB  CBC  CAY
CONECT      CBB    4 CAZ  H6   H7   H8
CONECT      CBC    4 CAZ  H9   H10  H11
CONECT      CAY    3 CAZ  CBD  CAX
CONECT      CBD    3 CAY  CBE  H12
CONECT      CBE    3 CBD  CAV  H13
CONECT      CAX    3 CAY  CAW  H14
CONECT      CAW    3 CAX  CAV  H15
CONECT      CAV    3 CBE  CAW  NAU
CONECT      NAU    3 CAV  CAT  H16
CONECT      CAT    3 NAU  OBF  NAS
CONECT      OBF    1 CAT
CONECT      NAS    3 CAT  CAR  H17
CONECT      CAR    4 NAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  NAN  H22  H23
CONECT      NAN    3 CAP  CAO  CAM
CONECT      CAO    4 NAN  H25  H26  H27
CONECT      CAM    4 NAN  CAL  H28  H29
CONECT      CAL    4 CAM  OBG  CAJ  H30
CONECT      OBG    2 CAL  CAG
CONECT      CAJ    4 CAL  OAK  CAH  H31
CONECT      OAK    2 CAJ  H32
CONECT      CAH    4 CAJ  OAI  CAG  H33
CONECT      OAI    2 CAH  H34
CONECT      CAG    4 OBG  CAH  N9   H35
CONECT      N9     3 C4   C8   CAG
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H36  H37
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 CBD
CONECT      H13    1 CBE
CONECT      H14    1 CAX
CONECT      H15    1 CAW
CONECT      H16    1 NAU
CONECT      H17    1 NAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAL
CONECT      H31    1 CAJ
CONECT      H32    1 OAK
CONECT      H33    1 CAH
CONECT      H34    1 OAI
CONECT      H35    1 CAG
CONECT      H36    1 N6
CONECT      H37    1 N6
END   
HET    0QJ             73
HETNAM     0QJ 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(me
HETNAM   2 0QJ thyl)amino]-5'-deoxyadenosine
FORMUL      0QJ    C25 H36 N8 O4

RESIDUE   0QK     80
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   NAG  N3
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAJ
CONECT      CBI    4 CBH  H2   H3   H4
CONECT      CBH    4 CBI  CBJ  CBK  CBE
CONECT      CBJ    4 CBH  H5   H6   H7
CONECT      CBK    4 CBH  H8   H9   H10
CONECT      CBE    3 CBH  CBF  CBD
CONECT      CBF    3 CBE  CBG  H11
CONECT      CBG    3 CBF  CBB  H12
CONECT      CBD    3 CBE  CBC  H13
CONECT      CBC    3 CBD  CBB  H14
CONECT      CBB    3 CBG  CBC  NAZ
CONECT      NAZ    3 CBB  CAY  H15
CONECT      CAY    3 NAZ  OBA  NAX
CONECT      OBA    1 CAY
CONECT      NAX    3 CAY  CAW  H16
CONECT      CAW    4 NAX  CAV  H17  H18
CONECT      CAV    4 CAW  CAT  H19  H20
CONECT      CAT    4 CAV  NAS  H21  H22
CONECT      NAS    3 CAT  CAU  CAR
CONECT      CAU    4 NAS  CBM  CBL  H24
CONECT      CBM    4 CAU  H25  H26  H27
CONECT      CBL    4 CAU  H28  H29  H30
CONECT      CAR    4 NAS  CAN  H31  H32
CONECT      CAN    4 CAR  OAO  CAM  H33
CONECT      OAO    2 CAN  CAK
CONECT      CAM    4 CAN  OAQ  CAL  H34
CONECT      OAQ    2 CAM  H35
CONECT      CAL    4 CAM  OAP  CAK  H36
CONECT      OAP    2 CAL  H37
CONECT      CAK    4 OAO  CAL  NAG  H38
CONECT      NAG    3 C4   CAK  CAH
CONECT      CAH    3 NAG  CAI  H39
CONECT      CAI    3 C5   CAH  H40
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      NAJ    3 C6   H41  H42
CONECT      H1     1 C2
CONECT      H2     1 CBI
CONECT      H3     1 CBI
CONECT      H4     1 CBI
CONECT      H5     1 CBJ
CONECT      H6     1 CBJ
CONECT      H7     1 CBJ
CONECT      H8     1 CBK
CONECT      H9     1 CBK
CONECT      H10    1 CBK
CONECT      H11    1 CBF
CONECT      H12    1 CBG
CONECT      H13    1 CBD
CONECT      H14    1 CBC
CONECT      H15    1 NAZ
CONECT      H16    1 NAX
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      H24    1 CAU
CONECT      H25    1 CBM
CONECT      H26    1 CBM
CONECT      H27    1 CBM
CONECT      H28    1 CBL
CONECT      H29    1 CBL
CONECT      H30    1 CBL
CONECT      H31    1 CAR
CONECT      H32    1 CAR
CONECT      H33    1 CAN
CONECT      H34    1 CAM
CONECT      H35    1 OAQ
CONECT      H36    1 CAL
CONECT      H37    1 OAP
CONECT      H38    1 CAK
CONECT      H39    1 CAH
CONECT      H40    1 CAI
CONECT      H41    1 NAJ
CONECT      H42    1 NAJ
END   
HET    0QK             80
HETNAM     0QK 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(
HETNAM   2 0QK propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyr
HETNAM   3 0QK rolo[2,3-d]pyrimidin-4-amine
FORMUL      0QK    C28 H41 N7 O4

RESIDUE   0QL     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H7   H8
CONECT      C2     4 C1   N3   H9   H10
CONECT      N3     3 C2   H11  H12
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      HXT    1 OXT
END   
HET    0QL             23
HETSYN     0QL CYS-MTSEA
HETNAM     0QL 3-[(2-aminoethyl)disulfanyl]-L-alanine
FORMUL      0QL    C5 H12 N2 O2 S2

RESIDUE   0QN     48
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1  HB2  HB3
CONECT      N2     3 C3   C11  HN2
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HN2    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0QN             48
HETNAM     0QN N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)pheny
HETNAM   2 0QN l]-L-alaninamide
FORMUL      0QN    C17 H19 F6 N3 O3

RESIDUE   0QQ     50
CONECT      C11    3 C09  N12  C20
CONECT      C13    3 C14  N12  H1
CONECT      C14    3 C13  O15  C19
CONECT      N01    3 C02  H2   H3
CONECT      C02    3 N01  N03  S29
CONECT      N03    2 C02  C04
CONECT      C04    4 N03  C05  C25  C26
CONECT      C05    3 C04  C06  C23
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  N08  C21
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 C11  N08  O10
CONECT      O10    1 C09
CONECT      N12    2 C11  C13
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H6   H7
CONECT      C17    4 C16  O18  H8   H9
CONECT      O18    2 C17  C19
CONECT      C19    3 C14  O18  C20
CONECT      C20    3 C11  C19  H10
CONECT      C21    3 C07  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C05  C22  F24
CONECT      F24    1 C23
CONECT      C25    4 C04  H13  H14  H15
CONECT      C26    4 C04  F27  C28  H16
CONECT      F27    1 C26
CONECT      C28    4 C26  S29  C30  H17
CONECT      S29    2 C02  C28
CONECT      C30    4 C28  H18  H19  H20
CONECT      H1     1 C13
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
END   
HET    0QQ             50
HETNAM     0QQ N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-
HETNAM   2 0QQ dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihyd
HETNAM   3 0QQ ro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
FORMUL      0QQ    C20 H20 F2 N4 O3 S1

RESIDUE   0QR     28
CONECT      CAD    3 CAE  CAC  H1
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAE  FAG  CAH
CONECT      FAG    1 CAF
CONECT      CAH    3 CAF  CAI  H3
CONECT      CAI    3 CAH  CAC  H4
CONECT      CAC    3 CAD  CAI  SAB
CONECT      SAB    4 CAC  OAA  OAR  NA2
CONECT      OAA    1 SAB
CONECT      OAR    1 SAB
CONECT      NA2    3 SAB  CAK  H5
CONECT      CAK    3 NA2  NA3  CAQ
CONECT      NA3    2 CAK  CAM
CONECT      CAQ    3 CAK  CAP  H6
CONECT      CAP    3 CAQ  CAO  H7
CONECT      CAO    3 CAP  CAM  H8
CONECT      CAM    3 NA3  CAO  NA1
CONECT      NA1    3 CAM  H9   H10
CONECT      H1     1 CAD
CONECT      H2     1 CAE
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 NA2
CONECT      H6     1 CAQ
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H9     1 NA1
CONECT      H10    1 NA1
END   
HET    0QR             28
HETNAM     0QR N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
FORMUL      0QR    C11 H10 F1 N3 O2 S1

RESIDUE   0QS    110
CONECT      S      4 O1S  O2S  C    N3
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C      4 S    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      N3     3 S    CA   HM2
CONECT      CA     4 N3   CB   C4   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C4     3 CA   O    N
CONECT      O      1 C4
CONECT      N      3 C4   CA1  H
CONECT      CA1    4 N    C5   CB1  HA1
CONECT      C5     3 CA1  O1   N1
CONECT      O1     1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N1     3 C5   CA2  H1
CONECT      CA2    4 N1   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 CE12 HD12 HD13
CONECT     CD22    4 CG2 CE21 HD23 HD22
CONECT     CE12    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD22  CZ1 HE23 HE22
CONECT      CZ1    4CE12 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH1  OH2  CM1
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM1    4 CH   F1   F2   C6
CONECT      F1     1 CM1
CONECT      F2     1 CM1
CONECT      C6     3 CM1  O2   N2'
CONECT      O2     1 C6
CONECT      O11    2 C21  C61
CONECT      C21    4 O11  C31 H211 H221
CONECT      C31    4 C21  N4  H311 H321
CONECT      N4     3 C31  C51  C1'
CONECT      C51    4 N4   C61  H51  H52
CONECT      C61    4 O11  C51  H61  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C6   C2' HN21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HM2    1 N3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H1     1 N1
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD22
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE13    1CE12
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT     H311    1 C31
CONECT     H321    1 C31
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
END   
HET    0QS            110
HETSYN     0QS PD-135,040
HETNAM     0QS N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-
HETNAM   2 0QS {(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4
HETNAM   3 0QS -[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imida
HETNAM   4 0QS zol-3-ium-4-yl)-L-alaninamide
FORMUL      0QS    C36 H56 F2 N7 O8 S1 1+

RESIDUE   0QV     34
CONECT      CAJ    4 CAH  NAR  H1   H2
CONECT      CAH    4 CAJ  CAQ  H3   H4
CONECT      CAQ    4 CAH  OAA  CAI  H5
CONECT      OAA    2 CAQ  H6
CONECT      CAI    4 CAQ  CAK  H7   H8
CONECT      CAK    4 CAI  NAR  H9   H10
CONECT      NAR    3 CAJ  CAK  CAM
CONECT      CAM    3 NAR  SAB  CAN
CONECT      SAB    1 CAM
CONECT      CAN    3 CAM  CAP  CAG
CONECT      CAP    3 CAN  CAF  CAO
CONECT      CAF    3 CAP  CAD  H11
CONECT      CAD    3 CAF  CAC  H12
CONECT      CAC    3 CAD  CAE  H13
CONECT      CAE    3 CAC  CAO  H14
CONECT      CAO    3 CAP  CAE  NAL
CONECT      NAL    3 CAO  CAG  H15
CONECT      CAG    3 CAN  NAL  H16
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAQ
CONECT      H6     1 OAA
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAF
CONECT      H12    1 CAD
CONECT      H13    1 CAC
CONECT      H14    1 CAE
CONECT      H15    1 NAL
CONECT      H16    1 CAG
END   
HET    0QV             34
HETNAM     0QV (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
FORMUL      0QV    C14 H16 N2 O1 S1

RESIDUE   0QW     27
CONECT      C8     4 C9   N1   H1   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  N1   H7   H8
CONECT      N1     3 C8   C11  C7
CONECT      C7     3 N1   S1   C6
CONECT      S1     1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H13
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 O1
END   
HET    0QW             27
HETNAM     0QW (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
FORMUL      0QW    C11 H13 N1 O1 S1

RESIDUE   0QX     31
CONECT      CAS    3 CAE  CAQ  CAN
CONECT      CAE    3 CAS  CAB  H1
CONECT      CAB    3 CAE  CAA  H2
CONECT      CAA    3 CAB  CAD  H3
CONECT      CAD    3 CAA  CAQ  H4
CONECT      CAQ    3 CAS  CAD  NAL
CONECT      NAL    3 CAQ  CAH  H5
CONECT      CAH    3 NAL  CAN  H6
CONECT      CAN    3 CAS  CAH  CAI
CONECT      CAI    4 CAN  CAO  H7   H8
CONECT      CAO    3 CAI  NAM  NAK
CONECT      NAM    3 CAO  CAR  H9
CONECT      CAR    3 NAM  CAF  CAP
CONECT      CAF    3 CAR  CAC  H10
CONECT      CAC    3 CAF  NAJ  H11
CONECT      NAJ    2 CAC  CAG
CONECT      CAG    3 NAJ  CAP  H12
CONECT      CAP    3 CAR  CAG  NAK
CONECT      NAK    2 CAO  CAP
CONECT      H1     1 CAE
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 NAL
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 NAM
CONECT      H10    1 CAF
CONECT      H11    1 CAC
CONECT      H12    1 CAG
END   
HET    0QX             31
HETNAM     0QX 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine
FORMUL      0QX    C15 H12 N4

RESIDUE   0QY     48
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N08
CONECT      C03    4 C02  N04  C07  H1
CONECT      N04    3 C03  C05  H2
CONECT      C05    4 N04  C06  H4   H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C03  C06  H8   H9
CONECT      N08    3 C02  C09  H10
CONECT      C09    3 N08  C10  C12
CONECT      C10    3 C09  C11  H11
CONECT      C11    3 C10  C14  H12
CONECT      C12    3 C09  C13  H13
CONECT      C13    3 C12  C14  N27
CONECT      C14    3 C11  C13  N15
CONECT      N15    3 C14  C16  H14
CONECT      C16    3 N15  C17  N27
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  N20  H17
CONECT      N20    3 C19  C21  H18
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C18  C21  C25
CONECT      N27    2 C13  C16
CONECT      H1     1 C03
CONECT      H2     1 N04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 N08
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 N20
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
END   
HET    0QY             48
HETNAM     0QY N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prol
HETNAM   2 0QY inamide
FORMUL      0QY    C21 H21 N5 O1

RESIDUE   0QZ     14
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    CA   H11  H12
CONECT      CA     4 C1   C    OB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OB     2 CA   HOB
CONECT      H      1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HA     1 CA
CONECT      HOB    1 OB
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    0QZ             14
HETSYN     0QZ (2R)-3-amino-2-hydroxypropanoic acid
HETNAM     0QZ D-Isoserine
FORMUL      0QZ    C3 H7 N1 O3

RESIDUE   0R0     14
CONECT      NAA    1 CAC
CONECT      CAC    2 NAA  CAI
CONECT      CAI    3 CAC  CAG  CAH
CONECT      CAG    3 CAI  CAE  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAI  CAF  OAB
CONECT      OAB    2 CAH  H5
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 OAB
END   
HET    0R0             14
HETSYN     0R0 2-Cyanophenol
HETNAM     0R0 2-hydroxybenzonitrile
FORMUL      0R0    C7 H5 N1 O1

RESIDUE   0R1     14
CONECT      CAI    3 CAD  CAH  OAG
CONECT      CAD    3 CAI  CAB  H1
CONECT      CAB    3 CAD  CAA  H2
CONECT      CAA    3 CAB  CAC  H3
CONECT      CAC    3 CAA  CAH  H4
CONECT      CAH    3 CAI  CAC  CAE
CONECT      CAE    3 CAH  NAF  H5
CONECT      NAF    2 CAE  OAG
CONECT      OAG    2 CAI  NAF
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAE
END   
HET    0R1             14
HETNAM     0R1 1,2-benzisoxazole
FORMUL      0R1    C7 H5 N1 O1

RESIDUE   0R2     66
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C16  H5
CONECT      N1     3 C7   C8   C11
CONECT      C8     4 N1   C9   C10  H6
CONECT      C9     3 C8   O4   O5
CONECT      O4     1 C9
CONECT      C11    3 N1   O1   C12
CONECT      O1     1 C11
CONECT      C12    4 C11  C13  C15  H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    3 C13  O2   O3
CONECT      O2     2 C14  H10
CONECT      O3     1 C14
CONECT      C15    4 C12  C16  H11  H12
CONECT      C16    4 C7   C15  C17  H13
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C17  C21  H17
CONECT      C10    4 C8   C23  H18  H19
CONECT      C23    4 C10  H20  H21  H22
CONECT      O5     2 C9   C24
CONECT      C24    4 O5   C25  C26  C27
CONECT      C25    4 C24  H23  H24  H25
CONECT      C26    4 C24  H26  H27  H28
CONECT      C27    4 C24  H29  H30  H31
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 O2
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
END   
HET    0R2             66
HETNAM     0R2 [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3
HETNAM   2 0R2 -chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]a
HETNAM   3 0R2 cetic acid
FORMUL      0R2    C27 H31 Cl2 N1 O5

RESIDUE   0R3     61
CONECT      C17    3 C16  C6   H1
CONECT      C16    3 C17  CL2  C15
CONECT      CL2    1 C16
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C14  C6   H4
CONECT      C6     3 C17  C13  C2
CONECT      C2     4 C6   C3   C1   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C23  C24  C5
CONECT      C23    4 C4   C25  H8   H9
CONECT      C25    3 C23  O3   O2
CONECT      O3     1 C25
CONECT      O2     2 C25  H10
CONECT      C24    4 C4   H11  H12  H13
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C18  C1
CONECT      C18    4 N1   C19  C20  H14
CONECT      C19    4 C18  C22  H15  H16
CONECT      C22    4 C19  H17  H18  H19
CONECT      C20    4 C18  O4   C21  H20
CONECT      O4     2 C20  H21
CONECT      C21    4 C20  H22  H23  H24
CONECT      C1     4 C2   N1   C7   H25
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H26
CONECT      C9     3 C8   C10  H27
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H28
CONECT      C12    3 C7   C11  H29
CONECT      H1     1 C17
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 O2
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C20
CONECT      H21    1 O4
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C1
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H28    1 C11
CONECT      H29    1 C12
END   
HET    0R3             61
HETNAM     0R3 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2
HETNAM   2 0R3 S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-y
HETNAM   3 0R3 l}acetic acid
FORMUL      0R3    C25 H29 Cl2 N1 O4

RESIDUE   0R4     69
CONECT      O1     1 C21
CONECT      C21    3 O1   C22  N5
CONECT      C22    4 C21  H1   H2   H3
CONECT      N5     3 C21  C17  H4
CONECT      C17    3 N5   C18  C16
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C15  H7
CONECT      C16    3 C17  C15  H8
CONECT      C15    3 C20  C16  C3
CONECT      C3     3 C15  C2   N1
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C4   H10
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C4   N3
CONECT      C4     3 C1   C5   N2
CONECT      N2     2 C4   C6
CONECT      C6     3 N2   C23  N3
CONECT      C23    3 C6   C24  C27
CONECT      C24    3 C23  N7   N6
CONECT      N7     3 C24  H11  H12
CONECT      N6     2 C24  C25
CONECT      C25    3 N6   C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C23  C26  H15
CONECT      N3     3 C5   C6   C7
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      C12    3 C7   C11  H18
CONECT      C11    3 C12  C10  H19
CONECT      C10    3 C9   C11  C13
CONECT      C13    4 C10  N4   H20  H21
CONECT      N4     3 C13  C14  H22
CONECT      C14    3 N4   O2   C28
CONECT      O2     1 C14
CONECT      C28    3 C14  C33  C29
CONECT      C33    3 C28  C32  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C33  C31  F1
CONECT      F1     1 C32
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 N5
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C16
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 N7
CONECT      H12    1 N7
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N4
CONECT      H23    1 C33
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C31
END   
HET    0R4             69
HETNAM     0R4 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)
HETNAM   2 0R4 -3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamid
HETNAM   3 0R4 e
FORMUL      0R4    C33 H26 F1 N7 O2

RESIDUE   0R5     57
CONECT      O2G    2 PG   H1
CONECT      PG     4 O2G  O1G  O3G  O3B
CONECT      O1G    2 PG   H2
CONECT      O3G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H12
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C4   C6   C5M
CONECT      C5M    2 C5   C30
CONECT      C30    2 C5M  C31
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H15
CONECT      C35    3 C36  C34  H16
CONECT      C34    3 C35  C37  C33
CONECT      C37    2 C34  C38
CONECT      C38    2 C37  H17
CONECT      C33    3 C34  C32  H18
CONECT      C32    3 C31  C33  H19
xxCONECT      H1     1 O2G
xxCONECT      H2     1 O1G
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O2A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 N3
CONECT      H14    1 C6
CONECT      H15    1 C36
CONECT      H16    1 C35
CONECT      H17    1 C38
CONECT      H18    1 C33
CONECT      H19    1 C32
END   
HET    0R5             57
HETNAM     0R5 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrah
HETNAM   2 0R5 ydrogen triphosphate)
FORMUL      0R5    C19 H19 N2 O14 P3

RESIDUE   0R6     58
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C29  C6
CONECT      C29    2 C5   C30
CONECT      C30    2 C29  C31
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H3
CONECT      C35    3 C36  C34  H4
CONECT      C34    3 C35  C37  C33
CONECT      C37    2 C34  C38
CONECT      C38    2 C37  H5
CONECT      C33    3 C34  C32  H6
CONECT      C32    3 C31  C33  H7
CONECT      C6     3 C5   N1   H8
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H9
CONECT      C2'    4 C1'  C3'  H10  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H17
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H18
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O1G  O2G
CONECT      O3G    2 PG   H19
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H20
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C36
CONECT      H4     1 C35
CONECT      H5     1 C38
CONECT      H6     1 C33
CONECT      H7     1 C32
CONECT      H8     1 C6
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 O2A
xxCONECT      H18    1 O2B
xxCONECT      H19    1 O3G
xxCONECT      H20    1 O2G
END   
HET    0R6             58
HETNAM     0R6 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetra
HETNAM   2 0R6 hydrogen triphosphate)
FORMUL      0R6    C19 H20 N3 O13 P3

RESIDUE   0R7     57
CONECT      O5'    2 P1   C5'
CONECT      P1     4 O5'  O1   O10  O11
CONECT      O1     2 P1   P2
CONECT      P2     4 O1   O3   O8   O9
CONECT      O3     2 P2   P3
CONECT      P3     4 O3   O5   O6   O7
CONECT      O5     2 P3   H1
CONECT      O6     2 P3   H2
CONECT      O7     1 P3
CONECT      O8     2 P2   H3
CONECT      O9     1 P2
CONECT      O10    2 P1   H4
CONECT      O11    1 P1
CONECT      C1'    4 N1   O4'  C2'  H5
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C1   C4
CONECT      C1     2 C5   C3
CONECT      C3     2 C1   C01
CONECT      N2     2 C4   C2
CONECT      C4     3 C5   N2   N3
CONECT      C2     3 N1   N2   O2
CONECT      O2     1 C2
CONECT      N3     3 C4   H7   H8
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C3'    4 C4'  C2'  H10  H11
CONECT      C2'    4 C1'  C3'  H12  H13
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C01    3 C3   C02  C
CONECT      C02    3 C01  C03  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C05  C7
CONECT      C05    3 C04  C    H18
CONECT      C      3 C01  C05  H19
CONECT      C7     2 C04  C8
CONECT      C8     2 C7   H20
xxCONECT      H1     1 O5
xxCONECT      H2     1 O6
xxCONECT      H3     1 O8
xxCONECT      H4     1 O10
CONECT      H5     1 C1'
CONECT      H6     1 C6
CONECT      H7     1 N3
CONECT      H8     1 N3
CONECT      H9     1 C4'
CONECT      H10    1 C3'
CONECT      H11    1 C3'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C05
CONECT      H19    1 C
CONECT      H20    1 C8
END   
HET    0R7             57
HETNAM     0R7 [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-
HETNAM   2 0R7 oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidan
HETNAM   3 0R7 yl-phosphoryl] phosphono hydrogen phosphate
FORMUL      0R7    C19 H20 N3 O12 P3

RESIDUE   0R8     47
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C1   C4
CONECT      C1     2 C5   C3
CONECT      C3     2 C1   C01
CONECT      N3     2 C4   C2
CONECT      C4     3 C5   N3   N4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H7
CONECT      C3'    4 C4'  C2'  H3' H3''
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C01    3 C3   C02  C
CONECT      C02    3 C01  C03  H14
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 C03  C05  C7
CONECT      C05    3 C04  C    H16
CONECT      C      3 C01  C05  H17
CONECT      C7     2 C04  C8
CONECT      C8     2 C7   H18
xxCONECT     HOP2    1 OP2
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H7     1 C4'
CONECT      H3'    1 C3'
CONECT     H3''    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C
CONECT      H18    1 C8
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    0R8             47
HETNAM     0R8 [(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxop
HETNAM   2 0R8 yrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydroge
HETNAM   3 0R8 n phosphate
FORMUL      0R8    C19 H18 N3 O6 P1

RESIDUE   0R9     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      N3     3 C2   C4   H6
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   N14
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  N24
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  N12  H8
CONECT      N12    2 C11  C13
CONECT      C13    3 C8   N12  N14
CONECT      N14    3 C6   C13  H9
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  H11
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H12
CONECT      C21    3 C17  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H13
CONECT      N24    3 C9   C25  N28
CONECT      C25    3 N24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  N28  C29
CONECT      N28    2 N24  C27
CONECT      C29    4 C27  F30  F31  F32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 N14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 O23
CONECT      H14    1 C25
CONECT      H15    1 C26
END   
HET    0R9             47
HETNAM     0R9 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol
HETNAM   2 0R9 -1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxy
HETNAM   3 0R9 lic acid
FORMUL      0R9    C20 H15 F3 N6 O3

RESIDUE   0RA     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C13
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  N1   H7
CONECT      N1     3 C11  C12  H8
CONECT      C12    3 C9   N1   N2
CONECT      N2     2 C12  C13
CONECT      C13    3 C7   N2   H9
CONECT      C14    4 C3   C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    3 C15  O1   O2
CONECT      O1     1 C16
CONECT      O2     2 C16  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N1
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O2
END   
HET    0RA             34
HETNAM     0RA 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic ac
HETNAM   2 0RA id
FORMUL      0RA    C16 H14 N2 O2

RESIDUE   0RB     30
CONECT      C1     3 N2   N3   N1
CONECT      C2     3 C3   O1   N2
CONECT      C3     3 C2   C4   N5
CONECT      C4     3 C3   N4   N3
CONECT      C5     3 C6   C7   N4
CONECT      C6     3 C5   N5   H1
CONECT      O2     1 C7
CONECT      C7     3 C5   O2   N6
CONECT      N5     2 C3   C6
CONECT      O1     1 C2
CONECT      N2     2 C1   C2
CONECT      N4     2 C4   C5
CONECT      N3     3 C1   C4   H2
CONECT      N1     3 C1   H3   H4
CONECT      N6     3 C7   C8   H5
CONECT      C8     4 N6   C9   H6   H7
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   N8   H8
CONECT      N8     2 N9   N7
CONECT      N7     2 N8   C10
CONECT      C10    3 C9   N7   H9
CONECT      H1     1 C6
CONECT      H2     1 N3
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N9
CONECT      H9     1 C10
END   
HET    0RB             30
HETNAM     0RB 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihyd
HETNAM   2 0RB ropteridine-7-carboxamide
FORMUL      0RB    C10 H9 N9 O2

RESIDUE   0RC     47
CONECT      O3B    1 PB
CONECT      PB     4 O3B  O2B  C1B  O3A
CONECT      O2B    2 PB  HO2B
CONECT      C1B    4 PB   C14 H1B1 H1B2
CONECT      C14    4 C1B  N15 H141 H142
CONECT      N15    3 C14 H151 H152
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HO2B    1 O2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    0RC             47
HETNAM     0RC 5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(
HETNAM   2 0RC hydroxy)phosphoryl]cytidine
FORMUL      0RC    C11 H20 N4 O10 P2

RESIDUE   0RD     55
CONECT      CL1    1 C23
CONECT      C23    3 CL1  C11  C30
CONECT      C11    3 C23  C3   H1
CONECT      C30    3 C23  C22  H2
CONECT      C22    3 C30  C18  H3
CONECT      C18    3 C22  O32  C3
CONECT      O32    2 C18  C34
CONECT      C34    4 O32  H4   H5   H6
CONECT      C3     3 C11  C18  S1
CONECT      S1     4 C3   O12  O13  N2
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      N2     3 S1   C9   C4
CONECT      C9     4 N2   C17  H7   H8
CONECT      C17    4 C9   C5   H9   H10
CONECT      C5     3 C17  C4   C10
CONECT      C4     3 N2   C5   C7
CONECT      C10    3 C5   C33  C16
CONECT      C33    4 C10  H11  H12  H13
CONECT      C16    3 C10  C8   H14
CONECT      C8     3 C16  C7   C6
CONECT      C7     3 C4   C8   H15
CONECT      C6     3 C8   O20  N14
CONECT      O20    1 C6
CONECT      N14    3 C6   C24  H16
CONECT      C24    3 N14  C28  C29
CONECT      C28    3 C24  C25  H17
CONECT      C25    3 C28  C19  H18
CONECT      C29    3 C24  C26  H19
CONECT      C26    3 C29  C19  H20
CONECT      C19    3 C25  C26  C15
CONECT      C15    3 C19  O21  O27
CONECT      O21    1 C15
CONECT      O27    2 C15  H21
CONECT      H1     1 C11
CONECT      H2     1 C30
CONECT      H3     1 C22
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C16
CONECT      H15    1 C7
CONECT      H16    1 N14
CONECT      H17    1 C28
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C26
CONECT      H21    1 O27
END   
HET    0RD             55
HETNAM     0RD 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,
HETNAM   2 0RD 3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
FORMUL      0RD    C24 H21 Cl1 N2 O6 S1

RESIDUE   0RE     22
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  H2   H3
CONECT      C03    4 C02  O04  C05  H4
CONECT      O04    2 C03  H5
CONECT      C05    4 C03  C06  H6   H7
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  H12  H13  H14
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 O04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C08
END   
HET    0RE             22
HETNAM     0RE (2S)-hexane-1,2-diol
FORMUL      0RE    C6 H14 O2

RESIDUE   0RF     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   N10
CONECT      C7     4 C4   C8   O12  H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     4 C5   C8   C11  H5
CONECT      N10    3 C6   C13  C17
CONECT      C11    4 C9   H6   H7   H8
CONECT      O12    2 C7   H9
CONECT      C13    4 N10  C14  H10  H11
CONECT      C14    4 C13  N15  H12  H13
CONECT      N15    3 C14  C16  C18
CONECT      C16    4 N15  C17  H14  H15
CONECT      C17    4 N10  C16  H16  H17
CONECT      C18    3 N15  C19  O20
CONECT      C19    4 C18  C21  C22  H18
CONECT      O20    1 C18
CONECT      C21    3 C19  C24  C28
CONECT      C22    4 C19  N23  H19  H20
CONECT      N23    3 C22  C29  H21
CONECT      C24    3 C21  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  CL1
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C21  C27  H26
CONECT      CL1    1 C26
CONECT      C29    4 N23  C30  C31  H27
CONECT      C30    4 C29  H28  H29  H30
CONECT      C31    4 C29  H31  H32  H33
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 O12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 N23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
END   
HET    0RF             64
HETNAM     0RF (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methy
HETNAM   2 0RF l-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-
HETNAM   3 0RF 1-yl}-3-(propan-2-ylamino)propan-1-one
FORMUL      0RF    C24 H32 Cl1 N5 O2

RESIDUE   0RI     67
CONECT      N3     3 C21  N15  C10
CONECT      C4     3 C6   C1   H4
CONECT      C6     3 C4   C10  H6
CONECT      C1     3 C4   C14  H1
CONECT      O9     1 C17
CONECT      N8     3 C28  H83  H81
CONECT      N      1 C
CONECT      C      2 N    C39
CONECT      C39    3 C    C38  C34
CONECT      C38    3 C39  C37  H38
CONECT      C34    3 C39  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  C24
CONECT      C24    4 C37  N25  C27  H24
CONECT      N25    3 C24  C26  H84
CONECT      C26    4 N25  C32  H6M  H26
CONECT      C32    4 C26  C31  C33  H32
CONECT      C31    4 C32  C33  H31  H6N
CONECT      C33    4 C32  C31  H6O  H33
CONECT      C27    3 C24  C29  C23
CONECT      C29    3 C27  C16  H29
CONECT      C23    3 C27  C22  H23
CONECT      C22    3 C23  C30  H22
CONECT      C30    3 C22  F11  C16
CONECT      F11    1 C30
CONECT      C16    3 C29  C30  N13
CONECT      N13    3 C16  C17  H13
CONECT      C17    3 O9   N13  C21
CONECT      C21    3 N3   C17  C20
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C20  C19  N15
CONECT      C19    4 C18  F5   F7   F2
CONECT      F5     1 C19
CONECT      F7     1 C19
CONECT      F2     1 C19
CONECT      N15    2 N3   C18
CONECT      C10    3 N3   C6   C12
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C1   C12  C28
CONECT      C28    4 N8   C14  H28  H6L
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H83    1 N8
CONECT      H81    1 N8
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H24    1 C24
CONECT      H84    1 N25
CONECT      H6M    1 C26
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H6N    1 C31
CONECT      H6O    1 C33
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H13    1 N13
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT      H28    1 C28
CONECT      H6L    1 C28
END   
HET    0RI             67
HETSYN     0RI 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phe
HETSYN   2 0RI nyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3
HETSYN   3 0RI -(trifluoromethyl)-1H-pyrazole-5-carboxamide
HETNAM     0RI Orladeyo
FORMUL      0RI    C30 H26 F4 N6 O1

RESIDUE   0RJ     17
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      N      3 CA   H2   H
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     3 CB   CD   HG1
CONECT      CD     3 NG   OE   HD1
CONECT      OE     1 CD
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HD1    1 CD
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    0RJ             17
HETNAM     0RJ 3-(formylamino)-L-alanine
FORMUL      0RJ    C4 H8 N2 O3

RESIDUE   0RK     55
CONECT      CL2    1 C27
CONECT      C27    3 CL2  C14  C31
CONECT      C14    3 C27  C3   H1
CONECT      C31    3 C27  C26  H2
CONECT      C26    3 C31  C21  H3
CONECT      C21    3 C26  O33  C3
CONECT      O33    2 C21  C35
CONECT      C35    4 O33  H4   H5   H6
CONECT      C3     3 C14  C21  S1
CONECT      S1     4 C3   O16  O17  N2
CONECT      O16    1 S1
CONECT      O17    1 S1
CONECT      N2     3 S1   C12  C4
CONECT      C12    4 N2   C19  H7   H8
CONECT      C19    4 C12  C6   H9   H10
CONECT      C6     3 C19  C4   C13
CONECT      C4     3 N2   C6   C8
CONECT      C13    3 C6   C34  C18
CONECT      C34    4 C13  H11  H12  H13
CONECT      C18    3 C13  C9   H14
CONECT      C9     3 C18  C8   C7
CONECT      C8     3 C4   C9   H15
CONECT      C7     3 C9   O24  N15
CONECT      O24    1 C7
CONECT      N15    3 C7   C23  H16
CONECT      C23    3 N15  C20  C29
CONECT      C20    3 C23  C10  H17
CONECT      C10    3 C20  CL1  C5
CONECT      CL1    1 C10
CONECT      C29    3 C23  C22  H18
CONECT      C22    3 C29  C5   H19
CONECT      C5     3 C10  C22  C11
CONECT      C11    3 C5   O25  O30
CONECT      O25    2 C11  H20
CONECT      O30    1 C11
CONECT      H1     1 C14
CONECT      H2     1 C31
CONECT      H3     1 C26
CONECT      H4     1 C35
CONECT      H5     1 C35
CONECT      H6     1 C35
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C18
CONECT      H15    1 C8
CONECT      H16    1 N15
CONECT      H17    1 C20
CONECT      H18    1 C29
CONECT      H19    1 C22
CONECT      H20    1 O25
END   
HET    0RK             55
HETNAM     0RK 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-
HETNAM   2 0RK methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic
HETNAM   3 0RK  acid
FORMUL      0RK    C24 H20 Cl2 N2 O6 S1

RESIDUE   0RM     49
CONECT      O16    1 C15
CONECT      C15    3 O16  N14  C17
CONECT      N14    3 C15  C9   H1
CONECT      C9     4 N14  C5   C7   H2
CONECT      C5     4 C9   S1   N4   H3
CONECT      S1     2 C5   C2
CONECT      C2     4 S1   C10  C6   C3
CONECT      C10    4 C2   H4   H5   H6
CONECT      C6     4 C2   H7   H8   H9
CONECT      C3     4 C2   C11  N4   H10
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H11
CONECT      N4     3 C5   C3   H12
CONECT      C7     3 C9   O8   OG
CONECT      O8     1 C7
CONECT      OG     2 C7   H14
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  O25  C19
CONECT      O25    2 C18  C26
CONECT      C26    4 O25  H15  H16  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H21  H22  H23
CONECT      H1     1 N14
CONECT      H2     1 C9
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C3
CONECT      H11    1 O13
CONECT      H12    1 N4
CONECT      H14    1 OG
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    0RM             49
HETSYN     0RM METHICILLIN, hydroxylated form
HETNAM     0RM (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]meth
HETNAM   2 0RM yl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      0RM    C17 H22 N2 O7 S1

RESIDUE   0RN     26
CONECT      CG2    4 CB   H1   H2   H3
CONECT      CB     4 CG2  CG1  SAO  CA
CONECT      CG1    4 CB   H4   H5   H6
CONECT      SAO    4 CB   OAE  OAF  CAK
CONECT      OAE    1 SAO
CONECT      OAF    1 SAO
CONECT      CAK    4 SAO  CAH  N    H7
CONECT      CAH    4 CAK  CAJ  H8   H9
CONECT      CAJ    3 CAH  OAD  N
CONECT      OAD    1 CAJ
CONECT      N      3 CAK  CAJ  CA
CONECT      CA     4 CB   N    C    H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H11
CONECT      H1     1 CG2
CONECT      H2     1 CG2
CONECT      H3     1 CG2
CONECT      H4     1 CG1
CONECT      H5     1 CG1
CONECT      H6     1 CG1
CONECT      H7     1 CAK
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CA
CONECT      H11    1 O
END   
HET    0RN             26
HETSYN     0RN (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he
HETSYN   2 0RN ptane-2-carboxylic acid 4,4-dioxide
HETNAM     0RN SULBACTAM
FORMUL      0RN    C8 H11 N1 O5 S1

RESIDUE   0RO     50
CONECT      CAB    4 CAY  H1   H2   H3
CONECT      CAY    4 CAB  CAC  SAP  CAL
CONECT      CAC    4 CAY  H4   H5   H6
CONECT      SAP    2 CAY  CAR
CONECT      CAL    4 CAY  NAM  H7   H8
CONECT      NAM    2 CAL  CAR
CONECT      CAR    3 SAP  NAM  NAW
CONECT      NAW    3 CAR  CAI  CAH
CONECT      CAI    4 NAW  CAK  H13  H14
CONECT      CAK    4 CAI  NAX  H15  H16
CONECT      CAH    4 NAW  CAJ  H17  H18
CONECT      CAJ    4 CAH  NAX  H19  H20
CONECT      NAX    3 CAK  CAJ  C6
CONECT      C6     3 NAX  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   SAQ  C5
CONECT      SAQ    2 C4   CAS
CONECT      C5     3 C6   C4   CAE
CONECT      CAE    3 C5   CAS  H22
CONECT      CAS    3 SAQ  CAE  CAG
CONECT      CAG    4 CAS  CAF  H23  H24
CONECT      CAF    4 CAG  CAA  H25  H26
CONECT      CAA    4 CAF  H27  H28  H29
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 C2
CONECT      H22    1 CAE
CONECT      H23    1 CAG
CONECT      H24    1 CAG
CONECT      H25    1 CAF
CONECT      H26    1 CAF
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    0RO             50
HETNAM     0RO 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz
HETNAM   2 0RO in-1-yl]-6-propylthieno[2,3-d]pyrimidine
FORMUL      0RO    C18 H25 N5 S2

RESIDUE   0RP     66
CONECT      C1     4 C2   H4   H5   H3
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     4 C2   C4   N1   H1
CONECT      C4     4 C3   C5   H9   H8
CONECT      C5     4 C4   C6   N2   H2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  N1
CONECT      N1     3 C3   C11  C12
CONECT      C12    3 N1   O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  C13
CONECT      C13    4 O2   C14  H14  H13
CONECT      C14    4 C13  H17  H16  H15
CONECT      C15    4 C8   F1   F2   F3
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      N2     3 C5   C16  C25
CONECT      C16    4 N2   C17  H19  H18
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C21  F4   F5   F6
CONECT      F4     1 C23
CONECT      F5     1 C23
CONECT      F6     1 C23
CONECT      C24    4 C19  F7   F8   F9
CONECT      F7     1 C24
CONECT      F8     1 C24
CONECT      F9     1 C24
CONECT      C25    3 N2   O3   O4
CONECT      O3     1 C25
CONECT      O4     2 C25  C26
CONECT      C26    4 O4   H24  H25  H23
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H1     1 C3
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H2     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H14    1 C13
CONECT      H13    1 C13
CONECT      H17    1 C14
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H19    1 C16
CONECT      H18    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H23    1 C26
END   
HET    0RP             66
HETSYN     0RP Torcetrapib
HETNAM     0RP ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](metho
HETNAM   2 0RP xycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihyd
HETNAM   3 0RP roquinoline-1(2H )-carboxylate
FORMUL      0RP    C26 H25 F9 N2 O4

RESIDUE   0RQ     91
CONECT      O3B    2 C3B  P3B
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  H1
CONECT      O9A    2 P3B  H2
CONECT      O4B    2 C1B  C4B
CONECT      O5B    2 C5B  P1A
CONECT      O1A    2 P1A  H3
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H4
CONECT      O6A    2 CCP  P2A
CONECT      CDP    4 CBP  H5   H6   H7
CONECT      CEP    4 CBP  H8   H9   H10
CONECT      CCP    4 O6A  CBP  H11  H12
CONECT      CAP    4 CBP  C9P  OAP  H13
CONECT      CBP    4 CDP  CEP  CCP  CAP
CONECT      C1B    4 O4B  C2B  N9A  H14
CONECT      C2B    4 C1B  C3B  O2B  H15
CONECT      C3B    4 O3B  C2B  C4B  H16
CONECT      C5B    4 O5B  C4B  H17  H18
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2P    4 C3P  C1P  H19  H20
CONECT      C3P    4 C2P  N4P  H21  H39
CONECT      C7P    4 C6P  N8P  H22  H23
CONECT      C6P    4 C7P  C5P  H24  H25
CONECT      C5P    3 C6P  O5P  N4P
CONECT      C9P    3 CAP  O9P  N8P
CONECT      C4B    4 O4B  C3B  C5B  H26
CONECT      OAP    2 CAP  H27
CONECT      O9P    1 C9P
CONECT      O5P    1 C5P
CONECT      N8P    3 C7P  C9P  H28
CONECT      N4P    3 C3P  C5P  H40
CONECT      O2B    2 C2B  H29
CONECT      C2A    3 N1A  N3A  H30
CONECT      C6A    3 C5M  N6A  N1A
CONECT      C5M    3 C6A  C4A  N7A
CONECT      C4A    3 C5M  N3A  N9A
CONECT      C8A    3 N9A  N7A  H31
CONECT      N6A    3 C6A  H32  H33
CONECT      N1A    2 C2A  C6A
CONECT      N3A    2 C2A  C4A
CONECT      N9A    3 C1B  C4A  C8A
CONECT      N7A    2 C5M  C8A
CONECT      C1P    4 C2P  C    H34  H35
CONECT      C      3 C1P  O    CH3
CONECT      O      1 C
CONECT      CH3    4 C    H36  H37  H38
xxCONECT      H1     1 O8A
xxCONECT      H2     1 O9A
xxCONECT      H3     1 O1A
xxCONECT      H4     1 O5A
CONECT      H5     1 CDP
CONECT      H6     1 CDP
CONECT      H7     1 CDP
CONECT      H8     1 CEP
CONECT      H9     1 CEP
CONECT      H10    1 CEP
CONECT      H11    1 CCP
CONECT      H12    1 CCP
CONECT      H13    1 CAP
CONECT      H14    1 C1B
CONECT      H15    1 C2B
CONECT      H16    1 C3B
CONECT      H17    1 C5B
CONECT      H18    1 C5B
CONECT      H19    1 C2P
CONECT      H20    1 C2P
CONECT      H21    1 C3P
CONECT      H22    1 C7P
CONECT      H23    1 C7P
CONECT      H24    1 C6P
CONECT      H25    1 C6P
CONECT      H26    1 C4B
CONECT      H27    1 OAP
CONECT      H28    1 N8P
CONECT      H29    1 O2B
CONECT      H30    1 C2A
CONECT      H31    1 C8A
CONECT      H32    1 N6A
CONECT      H33    1 N6A
CONECT      H34    1 C1P
CONECT      H35    1 C1P
CONECT      H36    1 CH3
CONECT      H37    1 CH3
CONECT      H38    1 CH3
CONECT      H39    1 C3P
CONECT      H40    1 N4P
END   
HET    0RQ             91
HETSYN     0RQ dethiaacetyl-coenzyme A
HETNAM     0RQ [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 0RQ phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 0RQ -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 0RQ idene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl]
HETNAM   5 0RQ  hydrogen phosphate
FORMUL      0RQ    C24 H40 N7 O17 P3

RESIDUE   0RR     45
CONECT      OAA    2 CAS  H1
CONECT      CAS    3 OAA  OAD  CAO
CONECT      OAD    1 CAS
CONECT      CAO    4 CAS  CAP  H2   H3
CONECT      CAP    4 CAO  NBE  H4   H5
CONECT      NBE    3 CAP  CAX  CAZ
CONECT      CAX    3 NBE  OAB  CBA
CONECT      OAB    1 CAX
CONECT      CAZ    3 NBE  SAE  SAR
CONECT      SAE    1 CAZ
CONECT      SAR    2 CAZ  CBA
CONECT      CBA    3 CAX  SAR  CBB
CONECT      CBB    3 CBA  CAY  CBC
CONECT      CAY    3 CBB  OAC  NBF
CONECT      OAC    1 CAY
CONECT      CBC    3 CBB  CAN  CBD
CONECT      CAN    3 CBC  CAT  H6
CONECT      CAT    3 CAN  CLF  CAL
CONECT      CLF    1 CAT
CONECT      CAL    3 CAT  CAM  H7
CONECT      CAM    3 CAL  CBD  H8
CONECT      CBD    3 CBC  CAM  NBF
CONECT      NBF    3 CAY  CBD  CAQ
CONECT      CAQ    4 NBF  CAW  H9   H10
CONECT      CAW    3 CAQ  CAU  CAV
CONECT      CAU    3 CAW  CLG  CAJ
CONECT      CLG    1 CAU
CONECT      CAJ    3 CAU  CAI  H11
CONECT      CAI    3 CAJ  CAK  H12
CONECT      CAK    3 CAI  CAV  H13
CONECT      CAV    3 CAW  CAK  CLH
CONECT      CLH    1 CAV
CONECT      H1     1 OAA
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAN
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAK
END   
HET    0RR             45
HETNAM     0RR 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-di
HETNAM   2 0RR hydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidi
HETNAM   3 0RR n-3-yl}propanoic acid
FORMUL      0RR    C21 H13 Cl3 N2 O4 S2

RESIDUE   0RS     63
CONECT      C1     4 N1   H1   H2   H3
CONECT      C2     4 N1   H4   H5   H6
CONECT      C3     4 N1   C4   C7   H7
CONECT      O1     1 C14
CONECT      C11    3 C13  C10  N3
CONECT      C12    3 C14  N3   N4
CONECT      C13    3 C11  N4   N5
CONECT      C14    3 O1   C12  C15
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  N6   H9
CONECT      C18    3 C19  C20  N6
CONECT      C19    3 C15  C18  H10
CONECT      C20    3 C18  C21  C28
CONECT      C21    3 C20  N7   H11
CONECT      C22    3 C23  N7   H12
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C20  C23  C27
CONECT      N1     3 C1   C2   C3
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     4 C4   N2   H20  H21
CONECT      N2     3 C5   C6   C8
CONECT      C6     4 N2   C7   H22  H23
CONECT      C7     4 C3   C6   H24  H25
CONECT      C8     3 N2   C9   N5
CONECT      C9     3 C8   C10  H26
CONECT      C10    3 C11  C9   H27
CONECT      N3     3 C11  C12  H28
CONECT      N4     2 C12  C13
CONECT      N5     2 C13  C8
CONECT      N6     2 C17  C18
CONECT      N7     2 C21  C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 N3
END   
HET    0RS             63
HETNAM     0RS {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]p
HETNAM   2 0RS yridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
FORMUL      0RS    C28 H27 N7 O1

RESIDUE   0RT     47
CONECT      FAC    1 CAZ
CONECT      CAZ    4 FAC  FAD  FAE  CAM
CONECT      FAD    1 CAZ
CONECT      FAE    1 CAZ
CONECT      CAM    4 CAZ  CAT  H1   H2
CONECT      CAT    3 CAM  SAR  CAG
CONECT      SAR    2 CAT  C4
CONECT      CAG    3 CAT  C5   H3
CONECT      C5     3 CAG  C4   C6
CONECT      C4     3 SAR  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAY
CONECT      NAY    3 C6   CAK  CAJ
CONECT      CAK    4 NAY  CAI  H5   H6
CONECT      CAI    4 CAK  NAX  H7   H8
CONECT      CAJ    4 NAY  CAH  H9   H10
CONECT      CAH    4 CAJ  NAX  H11  H12
CONECT      NAX    3 CAI  CAH  CAS
CONECT      CAS    3 NAX  SAQ  NAN
CONECT      SAQ    2 CAS  CBA
CONECT      CBA    4 SAQ  CAA  CAB  CAL
CONECT      CAA    4 CBA  H15  H16  H17
CONECT      CAB    4 CBA  H18  H19  H20
CONECT      CAL    4 CBA  NAN  H21  H22
CONECT      NAN    2 CAS  CAL
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAG
CONECT      H4     1 C2
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAL
CONECT      H22    1 CAL
END   
HET    0RT             47
HETNAM     0RT 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz
HETNAM   2 0RT in-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin
HETNAM   3 0RT e
FORMUL      0RT    C17 H20 F3 N5 S2

RESIDUE   0RU     32
CONECT      NAJ    2 CAE  CAQ
CONECT      CAE    3 NAJ  CAC  H1
CONECT      CAC    3 CAE  CAF  H2
CONECT      CAF    3 CAC  NAK  H3
CONECT      NAK    2 CAF  CAQ
CONECT      CAQ    3 NAJ  NAK  SAN
CONECT      SAN    2 CAQ  CAI
CONECT      CAI    4 SAN  CAP  H4   H5
CONECT      CAP    3 CAI  NAL  NAM
CONECT      NAL    3 CAP  CAT  H6
CONECT      CAT    3 NAL  CAO  CAS
CONECT      CAO    3 CAT  CAA  CAG
CONECT      CAA    4 CAO  H7   H8   H9
CONECT      CAG    3 CAO  CAD  H10
CONECT      CAD    3 CAG  CAH  H11
CONECT      CAH    3 CAD  CAS  H12
CONECT      CAS    3 CAT  CAH  CAR
CONECT      CAR    3 CAS  OAB  NAM
CONECT      OAB    1 CAR
CONECT      NAM    2 CAP  CAR
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 NAL
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAG
CONECT      H11    1 CAD
CONECT      H12    1 CAH
END   
HET    0RU             32
HETNAM     0RU 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4
HETNAM   2 0RU (1H)-one
FORMUL      0RU    C14 H12 N4 O1 S1

RESIDUE   0RV     52
CONECT      O      1 C
CONECT      C      3 O    NAY  CA
CONECT      NAY    3 C    CAC  CAD
CONECT      CAC    4 NAY  H1   H2   H3
CONECT      CAD    4 NAY  H4   H5   H6
CONECT      CA     4 C    CB   N    H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      N      3 CA   CD   H10
CONECT      CD     4 N    CG   H12  H13
CONECT      CG     4 CB   CD   SAO  H14
CONECT      SAO    2 CG   CAT
CONECT      CAT    3 SAO  CAV  CAS
CONECT      CAV    3 CAT  CAB  CAZ
CONECT      CAB    4 CAV  H15  H16  H17
CONECT      CAS    3 CAT  CAP  NAN
CONECT      CAP    3 CAS  OAE  OAH
CONECT      OAE    2 CAP  H18
CONECT      OAH    1 CAP
CONECT      NAN    2 CAS  CAZ
CONECT      CAZ    4 CAV  NAN  CBA  H19
CONECT      CBA    4 CAZ  CAQ  CAU  H20
CONECT      CAQ    3 CBA  OAF  OAI
CONECT      OAF    1 CAQ
CONECT      OAI    2 CAQ  H21
CONECT      CAU    4 CBA  OAJ  CAA  H22
CONECT      OAJ    2 CAU  H23
CONECT      CAA    4 CAU  H24  H25  H26
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 N
CONECT      H12    1 CD
CONECT      H13    1 CD
CONECT      H14    1 CG
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 OAE
CONECT      H19    1 CAZ
CONECT      H20    1 CBA
CONECT      H21    1 OAI
CONECT      H22    1 CAU
CONECT      H23    1 OAJ
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
END   
HET    0RV             52
HETSYN     0RV Meropenem, hydroxylated form
HETNAM     0RV (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-
HETNAM   2 0RV 5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl
HETNAM   3 0RV -2H-pyrro le-5-carboxylic acid
FORMUL      0RV    C17 H25 N3 O6 S1

RESIDUE   0RW     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C11    3 C3   N12  C14
CONECT      N12    3 C11  N13  H5
CONECT      N13    2 C4   N12
CONECT      C14    4 C11  H6   H7   H8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N12
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
END   
HET    0RW             18
HETNAM     0RW 3-methyl-2H-indazole
FORMUL      0RW    C8 H8 N2

RESIDUE   0RX     48
CONECT      O1     1 C1
CONECT      C1     3 O1   C13  N1
CONECT      C13    3 C1   C21  C14
CONECT      C21    3 C13  C16  H1
CONECT      C16    3 C21  N4   N3
CONECT      N4     3 C16  C20  C17
CONECT      C20    4 N4   C19  H2   H3
CONECT      C19    4 C20  O3   H4   H5
CONECT      O3     2 C19  C18
CONECT      C18    4 O3   C17  H6   H7
CONECT      C17    4 N4   C18  H8   H9
CONECT      N3     2 C16  C15
CONECT      C15    3 N3   C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      N1     3 C1   C2   H12
CONECT      C2     3 N1   C12  C3
CONECT      C12    3 C2   C11  H13
CONECT      C11    3 C12  C5   H14
CONECT      C5     3 C11  C4   O2
CONECT      C4     3 C5   C3   H15
CONECT      C3     3 C2   C4   H16
CONECT      O2     2 C5   C6
CONECT      C6     3 O2   C10  C7
CONECT      C10    3 C6   C9   H17
CONECT      C9     3 C10  N2   H18
CONECT      N2     2 C9   C8
CONECT      C8     3 N2   C7   H19
CONECT      C7     3 C6   C8   H20
CONECT      H1     1 C21
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 N1
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C7
END   
HET    0RX             48
HETNAM     0RX 2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridin
HETNAM   2 0RX e-4-carboxamide
FORMUL      0RX    C21 H20 N4 O3

RESIDUE   0RY     27
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  OAE  CAF
CONECT      OAE    2 CAM  H1
CONECT      CAF    3 CAM  CAG  H2
CONECT      CAG    3 CAF  CAO  H3
CONECT      CAO    3 CAG  OAD  NAL
CONECT      OAD    1 CAO
CONECT      NAL    3 CAO  CAP  H4
CONECT      CAP    3 NAL  CAK  CAI
CONECT      CAK    3 CAP  CAQ  H5
CONECT      CAI    3 CAP  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAQ  H8
CONECT      CAQ    3 CAK  CAJ  CAN
CONECT      CAN    3 CAQ  OAC  NAA
CONECT      OAC    1 CAN
CONECT      NAA    3 CAN  H9   H10
CONECT      H1     1 OAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAL
CONECT      H5     1 CAK
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    0RY             27
HETNAM     0RY (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
FORMUL      0RY    C11 H10 N2 O4

RESIDUE   0RZ     27
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  OAE  CAF
CONECT      OAE    2 CAM  H1
CONECT      CAF    3 CAM  CAG  H2
CONECT      CAG    3 CAF  CAO  H3
CONECT      CAO    3 CAG  OAD  NAL
CONECT      OAD    1 CAO
CONECT      NAL    3 CAO  CAP  H4
CONECT      CAP    3 NAL  CAK  CAI
CONECT      CAK    3 CAP  CAQ  H5
CONECT      CAI    3 CAP  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAQ  H8
CONECT      CAQ    3 CAK  CAJ  CAN
CONECT      CAN    3 CAQ  OAC  NAA
CONECT      OAC    1 CAN
CONECT      NAA    3 CAN  H9   H10
CONECT      H1     1 OAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAL
CONECT      H5     1 CAK
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    0RZ             27
HETNAM     0RZ (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
FORMUL      0RZ    C11 H10 N2 O4

RESIDUE   0S0     30
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C08
CONECT      N03    3 C02  C04  H1
CONECT      C04    3 N03  O05  C06
CONECT      O05    2 C04  H11
CONECT      C06    3 C04  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C02  C07  N09
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  C11
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  S15  C19
CONECT      S15    4 C14  O16  N17  O18
CONECT      O16    1 S15
CONECT      N17    3 S15  H7   H8
CONECT      O18    1 S15
CONECT      C19    3 C14  C20  H9
CONECT      C20    3 C11  C19  H10
CONECT      H1     1 N03
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N17
CONECT      H8     1 N17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 O05
END   
HET    0S0             30
HETNAM     0S0 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazeny
HETNAM   2 0S0 l]benzenesulfonamide
FORMUL      0S0    C11 H10 N4 O4 S1

RESIDUE   0S1     38
CONECT      C1     4 O1   C3   C4   H
CONECT      O1     2 C1   HO
CONECT      C2     4 C3   C4   C5   HG
CONECT      C3     4 C1   C2   HGA  H14
CONECT      C4     4 C1   C2   N1   HB1
CONECT      H      1 C1
CONECT      HO     1 O1
CONECT      C5     4 C2   C13  H15  H16
CONECT      HG     1 C2
CONECT      HGA    1 C3
CONECT      N1     3 C4   S1   HB2
CONECT      HB1    1 C4
CONECT      S1     4 N1   C6   O2   O3
CONECT      C6     3 S1   C7   C11
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  H10
CONECT      C12    4 C9   H11  H12  H13
CONECT      HB2    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      C13    3 C5   C14  H17
CONECT      C14    3 C13  H18  H19
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
END   
HET    0S1             38
HETNAM     0S1 N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulf
HETNAM   2 0S1 onamide, bound form
FORMUL      0S1    C14 H19 N1 O3 S1

RESIDUE   0S2     58
CONECT      C12    4 C11  H1   H2   H3
CONECT      C11    4 C12  C13  N07  H4
CONECT      C14    3 C15  N07  O16
CONECT      C13    4 C11  H5   H6   H7
CONECT      C15    4 C14  C17  C21  H8
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  C22  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C15  C20  H16  H17
CONECT      C01    2 C03  C23
CONECT      C02    3 C03  C06  H18
CONECT      C03    3 C01  C02  S04
CONECT      S04    2 C03  C05
CONECT      C05    3 S04  C06  C08
CONECT      C06    3 C02  C05  N07
CONECT      N07    3 C11  C14  C06
CONECT      C08    3 C05  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08  H19
CONECT      O16    1 C14
CONECT      C22    4 C19  H20  H21  H22
CONECT      C23    2 C01  C24
CONECT      C24    4 C23  C25  C26  C27
CONECT      C25    4 C24  H23  H24  H25
CONECT      C26    4 C24  H26  H27  H28
CONECT      C27    4 C24  H29  H30  H31
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C02
CONECT      H19    1 O10
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
END   
HET    0S2             58
HETNAM     0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcycloh
HETNAM   2 0S2 exyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic
HETNAM   3 0S2  acid
FORMUL      0S2    C22 H31 N1 O3 S1

RESIDUE   0S3     57
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  C03  N12
CONECT      C03    3 C02  S04  C25
CONECT      S04    2 C03  C05
CONECT      C05    3 C01  S04  C06
CONECT      C06    2 C05  C07
CONECT      C07    2 C06  C08
CONECT      C08    4 C07  C09  C10  C11
CONECT      C09    4 C08  H2   H3   H4
CONECT      C10    4 C08  H5   H6   H7
CONECT      C11    4 C08  H8   H9   H10
CONECT      N12    3 C02  C13  N14
CONECT      C13    3 N12  C15  O16
CONECT      N14    3 N12  C23  C24
CONECT      C15    4 C13  C17  C21  H11
CONECT      O16    1 C13
CONECT      C17    4 C15  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  C22  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C15  C20  H19  H20
CONECT      C22    4 C19  H21  H22  H23
CONECT      C23    4 N14  H24  H25  H26
CONECT      C24    4 N14  H27  H28  H29
CONECT      C25    3 C03  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H30
CONECT      H1     1 C01
CONECT      H2     1 C09
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 O27
END   
HET    0S3             57
HETNAM     0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans
HETNAM   2 0S3 -4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-car
HETNAM   3 0S3 boxylic acid
FORMUL      0S3    C21 H30 N2 O3 S1

RESIDUE   0S4     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O19
CONECT      C3     3 C2   C4   C33
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     3 C7   C13  C18
CONECT      C9     4 C7   C12  H4   H5
CONECT      C10    4 C7   C11  H6   H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C9   H11  H12  H13
CONECT      C13    3 C8   C14  H14
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  O30
CONECT      C16    4 C14  H15  H16  H17
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C8   C17  H19
CONECT      O19    2 C2   C20
CONECT      O22    2 N23  H20
CONECT      C20    4 O19  C21  H21  H22
CONECT      C21    3 C20  N23  O24
CONECT      N23    3 O22  C21  H23
CONECT      O24    1 C21
CONECT      C25    4 C26  C27  C28  C31
CONECT      C26    4 C25  H24  H25  H26
CONECT      C27    4 C25  H27  H28  H29
CONECT      C28    4 C25  H30  H31  H32
CONECT      C29    4 O30  C31  H33  H34
CONECT      O30    2 C15  C29
CONECT      C31    4 C25  C29  O32  H35
CONECT      O32    2 C31  H36
CONECT      C33    4 C3   H37  H38  H39
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 O22
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 O32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    0S4             72
HETNAM     0S4 N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl
HETNAM   2 0S4 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta
HETNAM   3 0S4 mide
FORMUL      0S4    C27 H39 N1 O5

RESIDUE   0S5     59
CONECT      C26    3 C25  C27  H1
CONECT      C25    3 C26  C24  H2
CONECT      C27    3 C26  C28  H3
CONECT      C24    3 C25  C23  H4
CONECT      C28    3 C27  C23  H5
CONECT      C23    3 C24  C28  C21
CONECT      C29    3 N2   O30  H6
CONECT      C21    3 C23  N20  O22
CONECT      C18    3 C17  N20  O19
CONECT      C11    3 C4   N13  O12
CONECT      C8     4 C9   C7   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C15    4 C16  C14  H11  H28
CONECT      C16    4 C15  C17  H12  H13
CONECT      C7     4 C8   C6   H14  H15
CONECT      C10    4 C9   C6   H16  H17
CONECT      C14    4 C15  N13  H18  H29
CONECT      C17    4 C18  C16  N13  H19
CONECT      C6     4 C7   C10  C5   H20
CONECT      C5     4 C6   C4   H21  H22
CONECT      C3     4 C4   N2   H23  H24
CONECT      C4     4 C11  C5   C3   H25
CONECT      N13    3 C11  C14  C17
CONECT      N20    3 C21  C18  H26
CONECT      N2     3 C29  C3   O1
CONECT      O30    1 C29
CONECT      O22    1 C21
CONECT      O19    1 C18
CONECT      O12    1 C11
CONECT      O1     2 N2   H27
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C29
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C14
CONECT      H19    1 C17
CONECT      H20    1 C6
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 N20
CONECT      H27    1 O1
CONECT      H28    1 C15
CONECT      H29    1 C14
END   
HET    0S5             59
HETNAM     0S5 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amin
HETNAM   2 0S5 o]methyl}propanoyl]-L-prolinamide
FORMUL      0S5    C22 H29 N3 O5

RESIDUE   0S6     47
CONECT      CL1    1 C15
CONECT      C15    3 CL1  C16  C13
CONECT      C16    3 C15  C17  H1
CONECT      C17    3 C16  C12  H2
CONECT      C13    3 C15  C14  H3
CONECT      C14    3 C13  C12  H4
CONECT      C12    3 C17  C14  C8
CONECT      C8     3 C12  C5   N10
CONECT      C5     3 C8   C4   C3
CONECT      C4     3 C5   C7   C2
CONECT      C7     4 C4   H6   H7   H8
CONECT      C2     3 C4   C6   S1
CONECT      C6     4 C2   H9   H10  H11
CONECT      S1     2 C2   C3
CONECT      C3     3 C5   S1   N9
CONECT      N9     3 C3   C11  C19
CONECT      C11    3 N9   C28  N27
CONECT      C28    4 C11  H12  H13  H14
CONECT      N27    2 C11  N21
CONECT      N21    2 N27  C19
CONECT      C19    3 N9   N21  C20
CONECT      N10    2 C8   C20
CONECT      C20    4 C19  N10  C22  H17
CONECT      C22    4 C20  C23  H18  H19
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  H20  H21  H22
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    0S6             47
HETNAM     0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thie
HETNAM   2 0S6 no[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]aceta
HETNAM   3 0S6 te
FORMUL      0S6    C20 H19 Cl1 N4 O2 S1

RESIDUE   0S7     39
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N24
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N5   N22
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   N7   C20
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   N18
CONECT      N9     3 C8   C10  H6
CONECT      C10    4 N9   C11  H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  N16  H13
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  H14
CONECT      N18    2 C8   C19
CONECT      C19    3 N18  C20  H15
CONECT      C20    3 C6   C19  BR1
CONECT      BR1    1 C20
CONECT      N22    3 C4   N24  H16
CONECT      N24    2 C2   N22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N5
CONECT      H6     1 N9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 N22
END   
HET    0S7             39
HETNAM     0S7 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridi
HETNAM   2 0S7 n-3-yl)ethyl]pyrimidine-2,4-diamine
FORMUL      0S7    C15 H16 Br1 N7

RESIDUE   0S8     46
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     3 C5   C7   N27
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   N9   N25
CONECT      N9     3 C8   C10  H11
CONECT      C10    3 N9   N11  C23
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N21
CONECT      N13    3 C12  C14  H12
CONECT      C14    4 N13  C15  H13  H14
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  N19
CONECT      C18    4 C17  H16  H17  H18
CONECT      N19    2 C17  O20
CONECT      O20    2 C15  N19
CONECT      N21    2 C12  C22
CONECT      C22    3 N21  C23  H19
CONECT      C23    3 C10  C22  BR1
CONECT      BR1    1 C23
CONECT      N25    3 C8   N27  H20
CONECT      N27    2 C6   N25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 N9
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C22
CONECT      H20    1 N25
END   
HET    0S8             46
HETNAM     0S8 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~
HETNAM   2 0S8 -[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diami
HETNAM   3 0S8 ne
FORMUL      0S8    C16 H20 Br1 N7 O2

RESIDUE   0S9     49
CONECT      C26    3 C25  C27  H1
CONECT      C25    3 C26  C24  H2
CONECT      C27    3 C26  C28  H3
CONECT      C24    3 C25  C23  H4
CONECT      C28    3 C27  C23  H5
CONECT      C3     3 C2   C4   H6
CONECT      C17    3 C18  C16  H7
CONECT      C11    3 C12  N10  H8
CONECT      C23    3 C24  C28  C22
CONECT      C12    3 C11  C13  BR1
CONECT      C2     3 C3   C1   N6
CONECT      C18    3 C17  C21  N19
CONECT      C4     3 C3   C7   O5
CONECT      C16    3 C17  N20  N15
CONECT      C13    3 C12  N14  N15
CONECT      C9     3 N10  N14  N8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C22    4 C23  C21  H12  H13
CONECT      C21    4 C18  C22  H14  H15
CONECT      C7     4 C4   N8   H16  H17
CONECT      N10    2 C11  C9
CONECT      N6     2 C2   O5
CONECT      N14    2 C13  C9
CONECT      N20    3 C16  N19  H18
CONECT      N19    2 C18  N20
CONECT      N15    3 C16  C13  H19
CONECT      N8     3 C9   C7   H20
CONECT      O5     2 C4   N6
CONECT      BR1    1 C12
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C3
CONECT      H7     1 C17
CONECT      H8     1 C11
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 N20
CONECT      H19    1 N15
CONECT      H20    1 N8
END   
HET    0S9             49
HETNAM     0S9 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3
HETNAM   2 0S9 -(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
FORMUL      0S9    C20 H20 Br1 N7 O1

RESIDUE   0SA     78
CONECT      CL     4 CK   H1   H2   H3
CONECT      CK     4 CL   CJ   H4   H5
CONECT      CJ     4 CK   CI   H6   H7
CONECT      CI     4 CJ   CH   H8   H9
CONECT      CH     4 CI   CG   H10  H11
CONECT      CG     4 CH   CF   H12  H13
CONECT      CF     4 CG   CD   H14  H15
CONECT      CD     4 CF   CC   H16  H17
CONECT      CC     4 CD   CB   H18  H19
CONECT      CB     4 CC   CA   H20  H21
CONECT      CA     4 CB   S1'  H22  H23
CONECT      S1'    2 CA   C1'
CONECT      C1'    4 S1'  C2'  O5'  H24
CONECT      C2'    4 C1'  O2'  C3'  H25
CONECT      O2'    2 C2'  H26
CONECT      C3'    4 C2'  O3'  C4'  H27
CONECT      O3'    2 C3'  H28
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H29
CONECT      C6'    4 C5'  O6'  H30  H31
CONECT      O6'    2 C6'  H32
CONECT      C4'    4 C3'  C5'  O1   H33
CONECT      O1     2 C4'  C1
CONECT      C1     4 O1   O5   C2   H34
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H35
CONECT      C6     4 C5   O6   H36  H37
CONECT      O6     2 C6   H38
CONECT      C4     4 C5   O4   C3   H39
CONECT      O4     2 C4   H40
CONECT      C3     4 C4   O3   C2   H41
CONECT      O3     2 C3   H42
CONECT      C2     4 C1   C3   O2   H43
CONECT      O2     2 C2   H44
CONECT      H1     1 CL
CONECT      H2     1 CL
CONECT      H3     1 CL
CONECT      H4     1 CK
CONECT      H5     1 CK
CONECT      H6     1 CJ
CONECT      H7     1 CJ
CONECT      H8     1 CI
CONECT      H9     1 CI
CONECT      H10    1 CH
CONECT      H11    1 CH
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 CF
CONECT      H15    1 CF
CONECT      H16    1 CD
CONECT      H17    1 CD
CONECT      H18    1 CC
CONECT      H19    1 CC
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CA
CONECT      H23    1 CA
CONECT      H24    1 C1'
CONECT      H25    1 C2'
CONECT      H26    1 O2'
CONECT      H27    1 C3'
CONECT      H28    1 O3'
CONECT      H29    1 C5'
CONECT      H30    1 C6'
CONECT      H31    1 C6'
CONECT      H32    1 O6'
CONECT      H33    1 C4'
CONECT      H34    1 C1
CONECT      H35    1 C5
CONECT      H36    1 C6
CONECT      H37    1 C6
CONECT      H38    1 O6
CONECT      H39    1 C4
CONECT      H40    1 O4
CONECT      H41    1 C3
CONECT      H42    1 O3
CONECT      H43    1 C2
CONECT      H44    1 O2
END   
HET    0SA             78
HETNAM     0SA undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucop
HETNAM   2 0SA yranoside
FORMUL      0SA    C23 H44 O10 S1

RESIDUE   0SB     49
CONECT      C1     3 C2   C3   N24
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C4   N8   C9
CONECT      C11    3 C12  C9   H5
CONECT      C12    3 C11  C10  H6
CONECT      N13    3 C14  C10  H7
CONECT      C15    3 C17  C14  H8
CONECT      C17    3 C15  C19  C20
CONECT      C18    3 C19  N16  H9
CONECT      C19    3 C17  C18  H10
CONECT      C27    4 N29  C25  H11  H12
CONECT      F23    1 C20
CONECT      C20    4 C17  F23  F21  F22
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      N16    2 C18  C14
CONECT      C14    3 N13  C15  N16
CONECT      C10    3 C12  N13  N8
CONECT      N8     2 C7   C10
CONECT      C9     3 C7   C11  H13
CONECT      N24    3 C1   C26  C25
CONECT      C26    4 N24  C28  H14  H15
CONECT      C28    4 C26  N29  H16  H17
CONECT      N29    3 C27  C28  H18
CONECT      C25    4 C27  N24  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 N13
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C9
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 N29
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    0SB             49
HETNAM     0SB N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluo
HETNAM   2 0SB romethyl)pyridin-2-amine
FORMUL      0SB    C21 H20 F3 N5

RESIDUE   0SC     70
CONECT      F      1 C24
CONECT      C24    3 F    C23  C17
CONECT      C23    3 C24  C22  H1
CONECT      C22    3 C23  C21  H2
CONECT      C21    3 C22  N5   C18
CONECT      N5     3 C21  C20  H3
CONECT      C20    3 N5   C19  H4
CONECT      C19    3 C20  C18  H5
CONECT      C18    3 C21  C19  C17
CONECT      C17    3 C24  C18  C16
CONECT      C16    3 C17  N4   N3
CONECT      N4     2 C16  C13
CONECT      C13    3 N4   C12  C14
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      N3     2 C16  C15
CONECT      C15    3 N3   N6   C14
CONECT      N6     3 C15  C28  C25
CONECT      C28    4 N6   C27  H8   H9
CONECT      C27    4 C28  O1   H10  H11
CONECT      O1     2 C27  C26
CONECT      C26    4 O1   C25  H12  H13
CONECT      C25    4 N6   C26  H14  H15
CONECT      C14    3 C13  C15  N2
CONECT      N2     2 C14  C10
CONECT      C10    3 C11  N2   C9
CONECT      C9     4 C10  N1   H16  H17
CONECT      N1     3 C9   C6   C7
CONECT      C6     4 N1   C5   H19  H20
CONECT      C5     4 C6   C4   H21  H22
CONECT      C7     4 N1   C8   H23  H24
CONECT      C8     4 C7   C4   H25  H26
CONECT      C4     4 C5   C8   C2   H27
CONECT      C2     4 C4   O2   C3   C1
CONECT      O2     2 C2   H28
CONECT      C3     4 C2   H29  H30  H31
CONECT      C1     4 C2   H32  H33  H34
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 N5
CONECT      H4     1 C20
CONECT      H5     1 C19
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C4
CONECT      H28    1 O2
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C1
END   
HET    0SC             70
HETNAM     0SC 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyr
HETNAM   2 0SC ido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2
HETNAM   3 0SC -ol
FORMUL      0SC    C28 H33 F1 N6 O2

RESIDUE   0SD     69
CONECT      N      3 C5   C6   C8
CONECT      C      4 C1   H2   H3   H4
CONECT      O      2 C24  C25
CONECT      C1     4 C    O1   C2   C3
CONECT      N1     2 C9   C13
CONECT      O1     2 C1   H5
CONECT      C2     4 C1   H6   H7   H8
CONECT      N2     2 C14  C15
CONECT      C3     4 C1   C4   C7   H9
CONECT      N3     2 C12  C15
CONECT      C4     4 C3   C5   H10  H11
CONECT      N4     3 N5   C22  H12
CONECT      C5     4 N    C4   H13  H14
CONECT      N5     2 N4   C20
CONECT      C6     4 N    C7   H15  H16
CONECT      N6     3 C14  C23  C26
CONECT      C7     4 C3   C6   H17  H18
CONECT      C8     4 N    C9   H19  H20
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C9   C11  H21
CONECT      C11    3 C10  C12  H22
CONECT      C12    3 N3   C11  C13
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 N2   N6   C13
CONECT      C15    3 N2   N3   C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  H24
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 N5   C19  C21
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 N4   C21  H26
CONECT      C23    4 N6   C24  H27  H28
CONECT      C24    4 O    C23  H29  H30
CONECT      C25    4 O    C26  H31  H32
CONECT      C26    4 N6   C25  H33  H34
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 O1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 N4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
END   
HET    0SD             69
HETNAM     0SD 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2
HETNAM   2 0SD -d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
FORMUL      0SD    C27 H33 N7 O2

RESIDUE   0SE     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   O34
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   C5   C9   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   N7   H10  H11
CONECT      N7     3 C6   C8   C10
CONECT      C8     4 N7   C9   H13  H14
CONECT      C9     4 C4   C8   H15  H16
CONECT      C10    4 N7   C11  H17  H18
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C11  C15
CONECT      C17    3 C15  N18  N28
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C21
CONECT      N20    2 C14  C19
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  N23  H21
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C21  N25  H22
CONECT      N27    3 C24  H23  H24
CONECT      N28    3 C17  C29  C33
CONECT      C29    4 N28  C30  H25  H26
CONECT      C30    4 C29  O31  H27  H28
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H29  H30
CONECT      C33    4 N28  C32  H31  H32
CONECT      O34    2 C2   H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C22
CONECT      H22    1 C26
CONECT      H23    1 N27
CONECT      H24    1 N27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 O34
END   
HET    0SE             66
HETNAM     0SE 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyri
HETNAM   2 0SE do[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-
HETNAM   3 0SE ol
FORMUL      0SE    C24 H32 N8 O2

RESIDUE   0SF     59
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     4 C1   C3   H6   H5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C3   C7   CL1
CONECT      CL1    1 C8
CONECT      O1     2 C5   C9
CONECT      C9     3 O1   C10  N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N1   H11
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   N2   N3
CONECT      N2     2 C9   C12
CONECT      N3     3 C12  C13  C22
CONECT      C13    4 N3   C14  H12  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  O2
CONECT      C19    3 C14  C18  H17
CONECT      O2     2 C18  C20
CONECT      C20    4 O2   C21  F3   F4
CONECT      C21    4 C20  F1   F2   H18
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C20
CONECT      F4     1 C20
CONECT      C22    4 N3   C23  H20  H19
CONECT      C23    4 C22  C24  O3   H1
CONECT      C24    4 C23  F5   F6   F7
CONECT      F5     1 C24
CONECT      F6     1 C24
CONECT      F7     1 C24
CONECT      O3     2 C23  H21
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H20    1 C22
CONECT      H19    1 C22
CONECT      H1     1 C23
CONECT      H21    1 O3
END   
HET    0SF             59
HETNAM     0SF (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(
HETNAM   2 0SF 1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoro
HETNAM   3 0SF propan-2-ol
FORMUL      0SF    C24 H21 Cl1 F7 N3 O3

RESIDUE   0SG    122
CONECT      C17    4 C16  H1   H2   H3
CONECT      C16    4 C17  C15  H4   H5
CONECT      C15    4 C16  C14  H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  C10  H14  H15
CONECT      C10    4 C11  C9   H16  H17
CONECT      C9     4 C10  C8   H18  H19
CONECT      C8     4 C9   C7   H20  H21
CONECT      C7     4 C8   C6   H22  H23
CONECT      C6     4 C7   C5   H24  H25
CONECT      C5     4 C6   C4   H26  H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H30
CONECT      C2     4 C3   O1   C1   H32
CONECT      O1     2 C2   H33
CONECT      C1     4 C2   C    N    H34
CONECT      C      4 C1   O    H35  H36
CONECT      O      2 C    C43
CONECT      C43    4 O    O6   C44  H37
CONECT      O6     2 C43  C47
CONECT      C44    4 C43  O3   C45  H38
CONECT      O3     2 C44  H39
CONECT      C45    4 C44  O4   C46  H40
CONECT      O4     2 C45  S
CONECT      S      4 O4   O9   O8   O10
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      O10    2 S    H29
CONECT      C46    4 C45  O5   C47  H41
CONECT      O5     2 C46  H42
CONECT      C47    4 O6   C46  C48  H43
CONECT      C48    4 C47  O11  H44  H45
CONECT      O11    2 C48  S1
CONECT      S1     4 O11  O13  O14  O12
CONECT      O13    1 S1
CONECT      O14    2 S1   H31
CONECT      O12    1 S1
CONECT      N      3 C1   C18  H46
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20  H47  H48
CONECT      C20    4 C19  C21  H49  H50
CONECT      C21    4 C20  C22  H51  H52
CONECT      C22    4 C21  C23  H53  H54
CONECT      C23    4 C22  C24  H55  H56
CONECT      C24    4 C23  C25  H57  H58
CONECT      C25    4 C24  C26  H59  H60
CONECT      C26    4 C25  C27  H61  H62
CONECT      C27    4 C26  C28  H63  H64
CONECT      C28    4 C27  C29  H65  H66
CONECT      C29    4 C28  H67  H68  H69
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H30    1 C3
CONECT      H32    1 C2
CONECT      H33    1 O1
CONECT      H34    1 C1
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      H37    1 C43
CONECT      H38    1 C44
CONECT      H39    1 O3
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 O5
CONECT      H43    1 C47
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 N
CONECT      H47    1 C19
CONECT      H48    1 C19
CONECT      H49    1 C20
CONECT      H50    1 C20
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H56    1 C23
CONECT      H57    1 C24
CONECT      H58    1 C24
CONECT      H59    1 C25
CONECT      H60    1 C25
CONECT      H61    1 C26
CONECT      H62    1 C26
CONECT      H63    1 C27
CONECT      H64    1 C27
CONECT      H65    1 C28
CONECT      H66    1 C28
CONECT      H67    1 C29
CONECT      H68    1 C29
CONECT      H69    1 C29
CONECT      H29    1 O10
CONECT      H31    1 O14
END   
HET    0SG            122
HETNAM     0SG N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosy
HETNAM   2 0SG l)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
FORMUL      0SG    C36 H69 N1 O14 S2

RESIDUE   0SH    129
CONECT      C18    4 C17  H1   H2   H3
CONECT      C17    4 C18  C16  H4   H5
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 C13  C11  H14  H15
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    4 C11  C9   H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     4 C9   C7   H22  H23
CONECT      C7     4 C8   C6   H24  H25
CONECT      C6     4 C7   C5   H26  H27
CONECT      C5     4 C6   C4   H28  H29
CONECT      C4     4 C5   O4   C3   H30
CONECT      O4     2 C4   H31
CONECT      C3     4 C4   O3   C2   H32
CONECT      O3     2 C3   H33
CONECT      C2     4 C3   C1   N2   H34
CONECT      C1     4 C2   O1A  H35  H36
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H37
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H38
CONECT      C6A    4 C5M  O5A  H39  H40
CONECT      O5A    2 C6A  H41
CONECT      C4A    4 C5M  O4A  C3A  H42
CONECT      O4A    2 C4A  H43
CONECT      C3A    4 C4A  O3A  C2A  H44
CONECT      O3A    2 C3A  H45
CONECT      C2A    4 C1A  C3A  O2A  H46
CONECT      O2A    2 C2A  H47
CONECT      N2     3 C2   CAA  H48
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  H49  H50
CONECT      CAC    4 CAB  CAD  H51  H52
CONECT      CAD    4 CAC  CAE  H53  H54
CONECT      CAE    4 CAD  CAF  H55  H56
CONECT      CAF    4 CAE  CAG  H57  H58
CONECT      CAG    4 CAF  CAH  H59  H60
CONECT      CAH    4 CAG  CAI  H61  H62
CONECT      CAI    4 CAH  CAJ  H63  H64
CONECT      CAJ    4 CAI  CAK  H65  H66
CONECT      CAK    4 CAJ  CAL  H67  H68
CONECT      CAL    4 CAK  CAM  H69  H70
CONECT      CAM    4 CAL  CAN  H71  H72
CONECT      CAN    4 CAM  CAO  H73  H74
CONECT      CAO    4 CAN  CAP  H75  H76
CONECT      CAP    4 CAO  H77  H78  H79
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C6
CONECT      H28    1 C5
CONECT      H30    1 C4
CONECT      H31    1 O4
CONECT      H32    1 C3
CONECT      H33    1 O3
CONECT      H34    1 C2
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C1A
CONECT      H38    1 C5M
CONECT      H39    1 C6A
CONECT      H40    1 C6A
CONECT      H41    1 O5A
CONECT      H42    1 C4A
CONECT      H43    1 O4A
CONECT      H44    1 C3A
CONECT      H45    1 O3A
CONECT      H46    1 C2A
CONECT      H47    1 O2A
CONECT      H48    1 N2
CONECT      H49    1 CAB
CONECT      H50    1 CAB
CONECT      H51    1 CAC
CONECT      H52    1 CAC
CONECT      H53    1 CAD
CONECT      H54    1 CAD
CONECT      H55    1 CAE
CONECT      H56    1 CAE
CONECT      H57    1 CAF
CONECT      H58    1 CAF
CONECT      H59    1 CAG
CONECT      H60    1 CAG
CONECT      H61    1 CAH
CONECT      H62    1 CAH
CONECT      H63    1 CAI
CONECT      H64    1 CAI
CONECT      H65    1 CAJ
CONECT      H66    1 CAJ
CONECT      H67    1 CAK
CONECT      H68    1 CAK
CONECT      H69    1 CAL
CONECT      H70    1 CAL
CONECT      H71    1 CAM
CONECT      H72    1 CAM
CONECT      H73    1 CAN
CONECT      H74    1 CAN
CONECT      H75    1 CAO
CONECT      H76    1 CAO
CONECT      H77    1 CAP
CONECT      H78    1 CAP
CONECT      H79    1 CAP
CONECT      H27    1 C6
CONECT      H29    1 C5
END   
HET    0SH            129
HETNAM     0SH N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd
HETNAM   2 0SH roxyoctadecan-2-yl]hexadecanamide
FORMUL      0SH    C40 H79 N1 O9

RESIDUE   0SI     35
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   C2
CONECT      C6     3 C5   C7   C18
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   O2   C16
CONECT      C9     4 C10  O2   H5   H6
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C1   C2   H9
CONECT      C3     3 C4   S1   H10
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   C18
CONECT      C2     3 C5   N1   S1
CONECT      S1     2 C3   C2
CONECT      O2     2 C8   C9
CONECT      C15    3 C14  C10  H11
CONECT      C16    3 C8   C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C6   C1   C17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
END   
HET    0SI             35
HETNAM     0SI 8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
FORMUL      0SI    C18 H13 N1 O2 S1

RESIDUE   0SJ     40
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  CAL  NAY
CONECT      CAL    3 CAU  CAF  H1
CONECT      CAF    3 CAL  CAG  H2
CONECT      CAG    3 CAF  CAT  H3
CONECT      CAT    3 CAG  NAY  CAW
CONECT      NAY    3 CAU  CAT  CAP
CONECT      CAP    4 NAY  CAV  H4   H5
CONECT      CAV    4 CAP  CAN  CAM  H6
CONECT      CAN    4 CAV  NAX  H7   H8
CONECT      CAM    4 CAV  CAW  H9   H10
CONECT      CAW    4 CAT  CAM  CAO  H11
CONECT      CAO    4 CAW  NAX  H12  H13
CONECT      NAX    3 CAN  CAO  CAQ
CONECT      CAQ    3 NAX  OAA  CAR
CONECT      OAA    1 CAQ
CONECT      CAR    3 CAQ  CAH  CAI
CONECT      CAH    3 CAR  CAJ  H14
CONECT      CAJ    3 CAH  CAS  H15
CONECT      CAS    3 CAJ  CL1  CAK
CONECT      CL1    1 CAS
CONECT      CAK    3 CAS  CAI  H19
CONECT      CAI    3 CAR  CAK  H20
CONECT      H1     1 CAL
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAV
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAW
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAI
END   
HET    0SJ             40
HETNAM     0SJ (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,
HETNAM   2 0SJ 5-methanopyrido[1,2-a][1,5]diazocin-8-one
FORMUL      0SJ    C18 H17 Cl1 N2 O2

RESIDUE   0SK     46
CONECT      NBE    3 OAE  CAX  H1
CONECT      OAE    2 NBE  H2
CONECT      CAX    3 NBE  CBB  CAJ
CONECT      CBB    3 CAX  SAV  CBA
CONECT      SAV    2 CBB  CAY
CONECT      CAJ    3 CAX  CAW  H3
CONECT      CAW    3 CAJ  CBG  CAK
CONECT      CBG    4 CAW  FAG  FAH  FAF
CONECT      FAG    1 CBG
CONECT      FAH    1 CBG
CONECT      FAF    1 CBG
CONECT      CAK    3 CAW  CBA  H4
CONECT      CBA    3 CBB  CAK  CAZ
CONECT      CAZ    3 CBA  OAD  NAR
CONECT      OAD    1 CAZ
CONECT      NAR    2 CAZ  CAY
CONECT      CAY    3 SAV  NAR  NBF
CONECT      NBF    3 CAY  CAM  CAL
CONECT      CAM    4 NBF  CAO  H5   H6
CONECT      CAO    4 CAM  CBH  H7   H8
CONECT      CAL    4 NBF  CAN  H9   H10
CONECT      CAN    4 CAL  CBH  H11  H12
CONECT      CBH    4 CAO  CAN  OAT  OAS
CONECT      OAT    2 CBH  CBD
CONECT      OAS    2 CBH  CAP
CONECT      CAP    4 OAS  CBD  H13  H14
CONECT      CBD    4 OAT  CAP  CAA  H15
CONECT      CAA    4 CBD  H16  H17  H18
CONECT      H1     1 NBE
CONECT      H2     1 OAE
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CBD
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    0SK             46
HETNAM     0SK 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[
HETNAM   2 0SK 4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4
HETNAM   3 0SK -one
FORMUL      0SK    C17 H18 F3 N3 O4 S1

RESIDUE   0SL     39
CONECT      CAK    3 CAS  CAQ  H1
CONECT      CAS    3 CAK  CAI  CAR
CONECT      CAI    3 CAS  CAF  H2
CONECT      CAF    3 CAI  CAE  H3
CONECT      CAE    3 CAF  CAH  H4
CONECT      CAH    3 CAE  CAR  H5
CONECT      CAR    3 CAS  CAH  CAJ
CONECT      CAJ    3 CAR  CAG  H6
CONECT      CAG    3 CAJ  CAQ  H7
CONECT      CAQ    3 CAK  CAG  SAV
CONECT      SAV    4 CAQ  OAB  OAC  NAU
CONECT      OAB    1 SAV
CONECT      OAC    1 SAV
CONECT      NAU    3 SAV  CAO  CAN
CONECT      CAO    4 NAU  CAT  H8   H9
CONECT      CAN    4 NAU  CAL  H10  H11
CONECT      CAL    4 CAN  CAM  H12  H13
CONECT      CAM    4 CAL  CAT  H14  H15
CONECT      CAT    4 CAO  CAM  CAP  H16
CONECT      CAP    3 CAT  OAD  OAA
CONECT      OAD    1 CAP
CONECT      OAA    2 CAP  H17
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAG
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAT
CONECT      H17    1 OAA
END   
HET    0SL             39
HETNAM     0SL (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic
HETNAM   2 0SL  acid
FORMUL      0SL    C16 H17 N1 O4 S1

RESIDUE   0SM     94
CONECT      C1     4 O3P  CBV H11C H12C
CONECT      C3     4 CBU H31C H32C H33C
CONECT      C4     4 C5   O4P H41C H42C
CONECT      C5     4 C4   N   H51C H52C
CONECT      C6     4 N   H61C H62C H63C
CONECT      C7     4 N   H71C H72C H73C
CONECT      C8     4 N   H81C H82C H83C
CONECT      C11    3 C12  O11  NBQ
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 CBU  H2
CONECT      O11    1 C11
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      NBQ    3 C11  CBV  HBQ
CONECT      O4P    2 C4   P
CONECT      CBV    4 C1   NBQ  CBU  HBV
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      CBU    4 C3   O2   CBV  HBU
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HBV    1 CBV
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      HBU    1 CBU
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HBQ    1 NBQ
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H2     1 O2
xxCONECT      H1P    1 O1P
END   
HET    0SM             94
HETSYN     0SM N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE
HETNAM     0SM TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL
HETNAM   2 0SM -BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM
FORMUL      0SM    C27 H58 N2 O6 P1 1+

RESIDUE   0SN     62
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C22    3 C23  C27  C21
CONECT      C25    3 C24  C26  C28
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C17    3 C19  N16  O18
CONECT      C30    3 C29  O31  O32
CONECT      C33    3 C29  O34  O35
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C22  C20 H211 H212
CONECT      C28    4 C25  C29 H281 H282
CONECT      C14    4 C12  C15 H141 H142
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C21  C19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C29    4 C30  C33  C28  H29
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O32    2 C30  H32
CONECT      O35    2 C33  H35
CONECT      S10    2 C9   C2
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H16    1 N16
CONECT      H29    1 C29
CONECT      H32    1 O32
CONECT      H35    1 O35
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    0SN             62
HETNAM     0SN {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO
HETNAM   2 0SN PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
FORMUL      0SN    C25 H27 N3 O6 S1

RESIDUE   0SO     66
CONECT      O27    1 C25
CONECT      C25    3 O27  O26  N24
CONECT      O26    2 C25  C28
CONECT      C28    4 O26  C31  C30  C29
CONECT      C31    4 C28  H1   H2   H3
CONECT      C30    4 C28  H4   H5   H6
CONECT      C29    4 C28  H7   H8   H9
CONECT      N24    3 C25  C23  H34
CONECT      C23    4 N24  C22  H10  H35
CONECT      C22    4 C23  C21  H11  H12
CONECT      C21    4 C22  N19  H13  H14
CONECT      N19    3 C21  C18  H15
CONECT      C18    3 N19  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C11  H16
CONECT      C11    3 N17  C12  N8
CONECT      C12    3 C11  C10  H17
CONECT      C10    3 C12  C13  N9
CONECT      C13    4 C10  C16  C15  C14
CONECT      C16    4 C13  H18  H19  H20
CONECT      C15    4 C13  H21  H22  H23
CONECT      C14    4 C13  H24  H25  H26
CONECT      N9     2 C10  N8
CONECT      N8     3 C11  N9   C4
CONECT      C4     3 N8   C2   C6
CONECT      C2     3 C4   C1   H27
CONECT      C6     3 C4   C5   H28
CONECT      C5     3 C6   C3   H29
CONECT      C3     3 C5   C7   C1
CONECT      C7     4 C3   H30  H31  H32
CONECT      C1     3 C2   C3   H33
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N19
CONECT      H16    1 N17
CONECT      H17    1 C12
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C2
CONECT      H28    1 C6
CONECT      H29    1 C5
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C7
CONECT      H33    1 C1
CONECT      H34    1 N24
CONECT      H35    1 C23
END   
HET    0SO             66
HETNAM     0SO tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyr
HETNAM   2 0SO azol-5-yl]carbamoyl}amino)propyl]carbamate
FORMUL      0SO    C23 H35 N5 O3

RESIDUE   0SP     56
CONECT      OXT    2 P   HOXT
CONECT      P      4 OXT  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA1  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S1     2 S2   CG1
CONECT      S2     2 S1   CG2
CONECT      CA1    4 N6   CB1  HA1 HA1A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 S1   CB1  HG1 HG1A
CONECT      CA2    4 CB2  HA2 HA2A HA2B
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    4 S2   CB2  HG2 HG2A
xxCONECT     HOXT    1 OXT
xxCONECT     HOP1    1 OP1
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT     HA2B    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
END   
HET    0SP             56
HETNAM     0SP 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di
HETNAM   2 0SP hydrogen phosphate)
FORMUL      0SP    C16 H26 N5 O6 P1 S2

RESIDUE   0SQ     40
CONECT      O14    1 C12
CONECT      C12    3 O14  N13  N11
CONECT      N13    3 C12  H1   H2
CONECT      N11    3 C12  C1   H3
CONECT      C1     3 N11  C3   N2
CONECT      C3     3 C1   C5   H4
CONECT      C5     3 C3   C6   N4
CONECT      C6     4 C5   C9   C8   C7
CONECT      C9     4 C6   H5   H6   H7
CONECT      C8     4 C6   H8   H9   H10
CONECT      C7     4 C6   H11  H12  H13
CONECT      N4     2 C5   N2
CONECT      N2     3 C1   N4   C10
CONECT      C10    3 N2   C19  C16
CONECT      C19    3 C10  C18  H14
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C18  C20  C15
CONECT      C20    4 C17  H16  H17  H18
CONECT      C15    3 C17  C16  H19
CONECT      C16    3 C10  C15  H20
CONECT      H1     1 N13
CONECT      H2     1 N13
CONECT      H3     1 N11
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C15
CONECT      H20    1 C16
END   
HET    0SQ             40
HETNAM     0SQ 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      0SQ    C15 H20 N4 O1

RESIDUE   0SR     62
CONECT      O28    1 C17
CONECT      C17    3 O28  N16  N18
CONECT      N16    3 C17  C10  H1
CONECT      C10    3 N16  C11  N7
CONECT      C11    3 C10  C9   H2
CONECT      C9     3 C11  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12  H3   H4   H5
CONECT      C14    4 C12  H6   H7   H8
CONECT      C13    4 C12  H9   H10  H11
CONECT      N8     2 C9   N7
CONECT      N7     3 C10  N8   C4
CONECT      C4     3 N7   C2   C6
CONECT      C2     3 C4   C1   H12
CONECT      C6     3 C4   C5   H13
CONECT      C5     3 C6   C3   H14
CONECT      C3     3 C5   C29  C1
CONECT      C29    4 C3   H15  H16  H17
CONECT      C1     3 C2   C3   H18
CONECT      N18    3 C17  C19  H19
CONECT      C19    4 N18  C20  H20  H21
CONECT      C20    4 C19  C21  H22  H23
CONECT      C21    4 C20  N22  H24  H25
CONECT      N22    3 C21  C27  C25
CONECT      C27    4 N22  C26  H27  H28
CONECT      C26    4 C27  O24  H29  H30
CONECT      O24    2 C26  C23
CONECT      C23    4 O24  C25  H31  H32
CONECT      C25    4 N22  C23  H33  H34
CONECT      H1     1 N16
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C2
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C1
CONECT      H19    1 N18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C25
CONECT      H34    1 C25
END   
HET    0SR             62
HETNAM     0SR 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 0SR 3-(morpholin-4-yl)propyl]urea
FORMUL      0SR    C22 H33 N5 O2

RESIDUE   0SS     96
CONECT      O31    1 C29
CONECT      C29    3 O31  N30  N28
CONECT      N30    3 C29  C32  H1
CONECT      C32    3 N30  N35  C33
CONECT      N35    3 C32  C41  N36
CONECT      C41    3 N35  C46  C42
CONECT      C46    3 C41  C45  H2
CONECT      C45    3 C46  C44  H3
CONECT      C44    3 C45  C47  C43
CONECT      C47    4 C44  H4   H5   H6
CONECT      C43    3 C44  C42  H7
CONECT      C42    3 C41  C43  H8
CONECT      N36    2 N35  C34
CONECT      C34    3 N36  C37  C33
CONECT      C37    4 C34  C40  C39  C38
CONECT      C40    4 C37  H9   H10  H11
CONECT      C39    4 C37  H12  H13  H14
CONECT      C38    4 C37  H15  H16  H17
CONECT      C33    3 C32  C34  H18
CONECT      N28    3 C29  C27  H19
CONECT      C27    4 N28  C26  H20  H21
CONECT      C26    4 C27  N24  H22  H23
CONECT      N24    3 C26  C23  C25
CONECT      C23    4 N24  C21  H25  H26
CONECT      C21    4 C23  N19  H27  H28
CONECT      C25    4 N24  C22  H29  H30
CONECT      C22    4 C25  N19  H31  H32
CONECT      N19    3 C21  C22  C18
CONECT      C18    3 N19  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C10  H33
CONECT      C10    3 N17  C12  N8
CONECT      C12    3 C10  C11  H34
CONECT      C11    3 C12  C13  N9
CONECT      C13    4 C11  C16  C15  C14
CONECT      C16    4 C13  H35  H36  H37
CONECT      C15    4 C13  H38  H39  H40
CONECT      C14    4 C13  H41  H42  H43
CONECT      N9     2 C11  N8
CONECT      N8     3 C10  N9   C4
CONECT      C4     3 N8   C2   C6
CONECT      C2     3 C4   C1   H44
CONECT      C6     3 C4   C5   H45
CONECT      C5     3 C6   C3   H46
CONECT      C3     3 C5   C7   C1
CONECT      C7     4 C3   H47  H48  H49
CONECT      C1     3 C2   C3   H50
CONECT      H1     1 N30
CONECT      H2     1 C46
CONECT      H3     1 C45
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C47
CONECT      H7     1 C43
CONECT      H8     1 C42
CONECT      H9     1 C40
CONECT      H10    1 C40
CONECT      H11    1 C40
CONECT      H12    1 C39
CONECT      H13    1 C39
CONECT      H14    1 C39
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C33
CONECT      H19    1 N28
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 N17
CONECT      H34    1 C12
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C16
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C14
CONECT      H44    1 C2
CONECT      H45    1 C6
CONECT      H46    1 C5
CONECT      H47    1 C7
CONECT      H48    1 C7
CONECT      H49    1 C7
CONECT      H50    1 C1
END   
HET    0SS             96
HETNAM     0SS N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[
HETNAM   2 0SS 2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca
HETNAM   3 0SS rbamoyl}amino)ethyl]piperazine-1-carboxamide
FORMUL      0SS    C36 H49 N9 O2

RESIDUE   0ST     59
CONECT      O21    1 C18
CONECT      C18    3 O21  N17  N19
CONECT      N17    3 C18  C11  H1
CONECT      C11    3 N17  C12  N8
CONECT      C12    3 C11  C10  H2
CONECT      C10    3 C12  C13  N9
CONECT      C13    4 C10  C16  C15  C14
CONECT      C16    4 C13  H3   H4   H5
CONECT      C15    4 C13  H6   H7   H8
CONECT      C14    4 C13  H9   H10  H11
CONECT      N9     2 C10  N8
CONECT      N8     3 C11  N9   C4
CONECT      C4     3 N8   C2   C6
CONECT      C2     3 C4   C1   H12
CONECT      C6     3 C4   C5   H13
CONECT      C5     3 C6   C3   H14
CONECT      C3     3 C5   C7   C1
CONECT      C7     4 C3   H15  H16  H17
CONECT      C1     3 C2   C3   H18
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19  C22  H20  H21
CONECT      C22    4 C20  N23  H22  H23
CONECT      N23    3 C22  C28  C26
CONECT      C28    4 N23  C27  H25  H26
CONECT      C27    4 C28  O25  H27  H28
CONECT      O25    2 C27  C24
CONECT      C24    4 O25  C26  H29  H30
CONECT      C26    4 N23  C24  H31  H32
CONECT      H1     1 N17
CONECT      H2     1 C12
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C2
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C1
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C26
CONECT      H32    1 C26
END   
HET    0ST             59
HETNAM     0ST 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 0ST 2-(morpholin-4-yl)ethyl]urea
FORMUL      0ST    C21 H31 N5 O2

RESIDUE   0SU     47
CONECT      O23    1 C18
CONECT      C18    3 O23  N19  N17
CONECT      N19    3 C18  C20  H1
CONECT      C20    4 N19  C21  H2   H3
CONECT      C21    4 C20  O22  H4   H5
CONECT      O22    2 C21  H6
CONECT      N17    3 C18  C10  H7
CONECT      C10    3 N17  C11  N7
CONECT      C11    3 C10  C9   H8
CONECT      C9     3 C11  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12  H9   H10  H11
CONECT      C14    4 C12  H12  H13  H14
CONECT      C13    4 C12  H15  H16  H17
CONECT      N8     2 C9   N7
CONECT      N7     3 C10  N8   C4
CONECT      C4     3 N7   C2   C6
CONECT      C2     3 C4   C1   H18
CONECT      C6     3 C4   C5   H19
CONECT      C5     3 C6   C3   H20
CONECT      C3     3 C5   C16  C1
CONECT      C16    4 C3   H21  H22  H23
CONECT      C1     3 C2   C3   H24
CONECT      H1     1 N19
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 O22
CONECT      H7     1 N17
CONECT      H8     1 C11
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C2
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C1
END   
HET    0SU             47
HETNAM     0SU 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(
HETNAM   2 0SU 2-hydroxyethyl)urea
FORMUL      0SU    C17 H24 N4 O2

RESIDUE   0SV     56
CONECT      O20    1 C18
CONECT      C18    3 O20  N19  N17
CONECT      N19    3 C18  C21  H1
CONECT      C21    4 N19  C22  H2   H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      C23    4 C22  C24  H6   H7
CONECT      C24    4 C23  C25  H8   H9
CONECT      C25    4 C24  O26  H10  H11
CONECT      O26    2 C25  H12
CONECT      N17    3 C18  C1   H13
CONECT      C1     3 N17  N5   C2
CONECT      N5     3 C1   N4   C6
CONECT      N4     2 N5   C3
CONECT      C3     3 N4   C12  C2
CONECT      C12    4 C3   C15  C14  C13
CONECT      C15    4 C12  H14  H15  H16
CONECT      C14    4 C12  H17  H18  H19
CONECT      C13    4 C12  H20  H21  H22
CONECT      C2     3 C1   C3   H23
CONECT      C6     3 N5   C11  C10
CONECT      C11    3 C6   C9   H24
CONECT      C9     3 C11  C7   H25
CONECT      C7     3 C9   C16  C8
CONECT      C16    4 C7   H26  H27  H28
CONECT      C8     3 C7   C10  H29
CONECT      C10    3 C6   C8   H30
CONECT      H1     1 N19
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 O26
CONECT      H13    1 N17
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C2
CONECT      H24    1 C11
CONECT      H25    1 C9
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C8
CONECT      H30    1 C10
END   
HET    0SV             56
HETNAM     0SV 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(
HETNAM   2 0SV 5-hydroxypentyl)urea
FORMUL      0SV    C20 H30 N4 O2

RESIDUE   0SW     34
CONECT      N11    3 C10  C12  H1
CONECT      C10    3 N11  C2   N8
CONECT      C2     3 C10  C4   C1
CONECT      C4     3 C2   C6   H2
CONECT      C6     3 C4   C5   H3
CONECT      C5     3 C6   C3   H4
CONECT      C3     3 C5   C1   H5
CONECT      N8     2 C10  C7
CONECT      C7     3 N8   N9   H6
CONECT      N9     2 C7   C1
CONECT      C1     3 C2   C3   N9
CONECT      C12    4 N11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    3 C13  C19  C17
CONECT      C19    3 C14  C18  H11
CONECT      C18    3 C19  C16  H12
CONECT      C16    3 C18  C15  H13
CONECT      C15    3 C16  C17  H14
CONECT      C17    3 C14  C15  H15
CONECT      H1     1 N11
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C17
END   
HET    0SW             34
HETNAM     0SW N-(2-phenylethyl)quinazolin-4-amine
FORMUL      0SW    C16 H15 N3

RESIDUE   0SX     32
CONECT      CAH    4 CAF  CAT  H1   H2
CONECT      CAF    4 CAH  CAG  H3   H4
CONECT      CAG    4 CAF  NAJ  H5   H6
CONECT      NAJ    3 CAG  CAT  H7
CONECT      CAT    4 CAH  NAJ  CAN  H9
CONECT      CAN    3 CAT  NAI  NAK
CONECT      NAI    2 CAN  CAR
CONECT      CAR    3 NAI  CAQ  CAS
CONECT      CAQ    3 CAR  CAE  CAP
CONECT      CAE    3 CAQ  CAM  H10
CONECT      CAM    3 CAE  CL   CAC
CONECT      CL     1 CAM
CONECT      CAC    3 CAM  CAD  H11
CONECT      CAD    3 CAC  CAP  H12
CONECT      CAP    3 CAQ  CAD  OAL
CONECT      OAL    2 CAP  CAS
CONECT      CAS    3 CAR  OAL  CAO
CONECT      CAO    3 CAS  OAA  NAK
CONECT      OAA    1 CAO
CONECT      NAK    3 CAN  CAO  H13
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 NAJ
CONECT      H9     1 CAT
CONECT      H10    1 CAE
CONECT      H11    1 CAC
CONECT      H12    1 CAD
CONECT      H13    1 NAK
END   
HET    0SX             32
HETNAM     0SX 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyr
HETNAM   2 0SX imidin-4(3H)-one
FORMUL      0SX    C14 H12 Cl1 N3 O2

RESIDUE   0SY     27
CONECT      CAF    3 CAO  CAN  H1
CONECT      CAO    3 CAF  CAL  CAP
CONECT      CAL    3 CAO  OAA  NAJ
CONECT      OAA    1 CAL
CONECT      NAJ    3 CAL  CAG  H2
CONECT      CAG    4 NAJ  CAH  H3   H10
CONECT      CAH    4 CAG  CAP  H4   H11
CONECT      CAP    3 CAO  CAH  NAK
CONECT      NAK    3 CAP  CAN  H5
CONECT      CAN    3 CAF  NAK  CAM
CONECT      CAM    3 CAN  CAD  CAE
CONECT      CAD    3 CAM  CAB  H6
CONECT      CAB    3 CAD  NAI  H7
CONECT      NAI    2 CAB  CAC
CONECT      CAC    3 NAI  CAE  H8
CONECT      CAE    3 CAM  CAC  H9
CONECT      H1     1 CAF
CONECT      H2     1 NAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 NAK
CONECT      H6     1 CAD
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAE
CONECT      H10    1 CAG
CONECT      H11    1 CAH
END   
HET    0SY             27
HETNAM     0SY 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]py
HETNAM   2 0SY ridin-4-one
FORMUL      0SY    C12 H11 N3 O1

RESIDUE   0SZ     37
CONECT      OAA    2 CAP  H1
CONECT      CAP    3 OAA  OAD  CAQ
CONECT      OAD    1 CAP
CONECT      CAQ    3 CAP  CAL  CAH
CONECT      CAL    3 CAQ  CAT  H2
CONECT      CAH    3 CAQ  CAG  H3
CONECT      CAG    3 CAH  CAK  H4
CONECT      CAK    3 CAG  CAT  H5
CONECT      CAT    3 CAL  CAK  SAV
CONECT      SAV    4 CAT  OAB  OAC  NAU
CONECT      OAB    1 SAV
CONECT      OAC    1 SAV
CONECT      NAU    3 SAV  CAN  CAO
CONECT      CAN    4 NAU  CAM  H6   H7
CONECT      CAM    4 CAN  CAR  H8   H9
CONECT      CAR    3 CAM  CAI  CAS
CONECT      CAI    3 CAR  CAE  H10
CONECT      CAE    3 CAI  CAF  H11
CONECT      CAF    3 CAE  CAJ  H12
CONECT      CAJ    3 CAF  CAS  H13
CONECT      CAS    3 CAR  CAJ  CAO
CONECT      CAO    4 NAU  CAS  H14  H15
CONECT      H1     1 OAA
CONECT      H2     1 CAL
CONECT      H3     1 CAH
CONECT      H4     1 CAG
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAI
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAJ
CONECT      H14    1 CAO
CONECT      H15    1 CAO
END   
HET    0SZ             37
HETNAM     0SZ 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
FORMUL      0SZ    C16 H15 N1 O4 S1

RESIDUE   0T0     41
CONECT      CAN    4 CAM  NAV  H1   H2
CONECT      CAM    4 CAN  CAT  H3   H4
CONECT      CAT    3 CAM  CAJ  CAU
CONECT      CAJ    3 CAT  CAE  H5
CONECT      CAE    3 CAJ  CAF  H6
CONECT      CAF    3 CAE  CAK  H7
CONECT      CAK    3 CAF  CAU  H8
CONECT      CAU    3 CAT  CAK  CAO
CONECT      CAO    4 CAU  NAV  H9   H10
CONECT      NAV    3 CAN  CAO  SAW
CONECT      SAW    4 NAV  OAC  OAD  CAS
CONECT      OAC    1 SAW
CONECT      OAD    1 SAW
CONECT      CAS    3 SAW  CAL  CAI
CONECT      CAL    3 CAS  CAR  H11
CONECT      CAI    3 CAS  CAG  H12
CONECT      CAG    3 CAI  CAH  H13
CONECT      CAH    3 CAG  CAR  H14
CONECT      CAR    3 CAL  CAH  CAQ
CONECT      CAQ    3 CAR  OAB  NAP
CONECT      OAB    1 CAQ
CONECT      NAP    3 CAQ  CAA  H15
CONECT      CAA    4 NAP  H16  H17  H18
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAJ
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAK
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAL
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 NAP
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    0T0             41
HETNAM     0T0 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylben
HETNAM   2 0T0 zamide
FORMUL      0T0    C17 H18 N2 O3 S1

RESIDUE   0T1     86
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5M  N9A
CONECT      C5M    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5M  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5M  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H5
CONECT      C2B    4 C1B  O2B  C3B  H6
CONECT      O2B    2 C2B  H7
CONECT      C3B    4 C2B  O3B  C4B  H8
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H9
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  H10
CONECT      C4B    4 C3B  O4B  C5B  H11
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H12  H13
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  H14
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  H15
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H16  H17
CONECT      CDP    4 CBP  H18  H19  H20
CONECT      CEP    4 CBP  H21  H22  H23
CONECT      CAP    4 CBP  OAP  C9P  H24
CONECT      OAP    2 CAP  H25
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H26
CONECT      C7P    4 N8P  C6P  H27  H28
CONECT      C6P    4 C7P  C5P  H29  H30
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H31
CONECT      C3P    4 N4P  C2P  H32  H33
CONECT      C2P    4 C3P  C1P  H34  H35
CONECT      C1P    4 C2P  H36  H37  H38
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 C1B
CONECT      H6     1 C2B
CONECT      H7     1 O2B
CONECT      H8     1 C3B
xxCONECT      H9     1 O7A
xxCONECT      H10    1 O9A
CONECT      H11    1 C4B
CONECT      H12    1 C5B
CONECT      H13    1 C5B
xxCONECT      H14    1 O2A
xxCONECT      H15    1 O4A
CONECT      H16    1 CCP
CONECT      H17    1 CCP
CONECT      H18    1 CDP
CONECT      H19    1 CDP
CONECT      H20    1 CDP
CONECT      H21    1 CEP
CONECT      H22    1 CEP
CONECT      H23    1 CEP
CONECT      H24    1 CAP
CONECT      H25    1 OAP
CONECT      H26    1 N8P
CONECT      H27    1 C7P
CONECT      H28    1 C7P
CONECT      H29    1 C6P
CONECT      H30    1 C6P
CONECT      H31    1 N4P
CONECT      H32    1 C3P
CONECT      H33    1 C3P
CONECT      H34    1 C2P
CONECT      H35    1 C2P
CONECT      H36    1 C1P
CONECT      H37    1 C1P
CONECT      H38    1 C1P
END   
HET    0T1             86
HETSYN     0T1 DETHIACOENZYME A
HETNAM     0T1 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 0T1 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 0T1 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 0T1 idene-3-(propylamino)propyl]amino]butyl] hydrogen phosp
HETNAM   5 0T1 hate
FORMUL      0T1    C22 H38 N7 O16 P3

RESIDUE   0T2     64
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C26
CONECT      C3     3 N2   C4   C25
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   F7   C8
CONECT      F7     1 C6
CONECT      C8     3 C6   N9   C25
CONECT      N9     3 C8   C10  H6
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C23
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  O17  C23
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C19    4 C18  H10  H11  H12
CONECT      C20    4 C18  H13  H14  H15
CONECT      C21    2 C18  N22
CONECT      N22    1 C21
CONECT      C23    3 C12  C16  CL2
CONECT      CL2    1 C23
CONECT      C25    3 C3   C8   H16
CONECT      C26    3 N2   C27  N40
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  N30  C39
CONECT      N30    2 C29  C31
CONECT      C31    3 N30  N32  S38
CONECT      N32    3 C31  C33  H19
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  C37  H20
CONECT      C36    4 C35  C37  H21  H22
CONECT      C37    4 C35  C36  H23  H24
CONECT      S38    2 C31  C39
CONECT      C39    3 C29  S38  N40
CONECT      N40    2 C26  C39
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N9
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 N32
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C37
END   
HET    0T2             64
HETNAM     0T2 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopr
HETNAM   2 0T2 opylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(me
HETNAM   3 0T2 thyl)amino]-2-fluorophenyl}benzamide
FORMUL      0T2    C28 H24 Cl1 F1 N6 O3 S1

RESIDUE   0T3     30
CONECT      C01    4 C02  C09  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  N04  C10  H5
CONECT      N04    3 C03  C05  C08
CONECT      C05    3 N04  N06  H6
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H7
CONECT      C08    3 N04  C07  C09
CONECT      C09    4 C01  C08  H8   H9
CONECT      C10    3 C03  C11  C15
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C10  C14  H13
CONECT      C16    2 C13  N17
CONECT      N17    1 C16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C15
END   
HET    0T3             30
HETSYN     0T3 fadrozole
HETNAM     0T3 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]be
HETNAM   2 0T3 nzonitrile
FORMUL      0T3    C14 H13 N3

RESIDUE   0T4     38
CONECT      O15    1 C14
CONECT      C14    3 O15  C4   N13
CONECT      C4     3 C14  C5   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   F29  F27  F28
CONECT      F29    1 C7
CONECT      F27    1 C7
CONECT      F28    1 C7
CONECT      C1     3 C6   C2   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N8
CONECT      N8     3 C2   O10 H141
CONECT      O10    2 N8  H151
CONECT      N13    3 C14  C12  H6
CONECT      C12    4 N13  C13  C20  H7
CONECT      C13    4 C12  H8   H9   H10
CONECT      C20    3 C12  C21  C25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C20  C24  H15
CONECT      H1     1 C5
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H6     1 N13
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT     H141    1 N8
CONECT     H151    1 O10
END   
HET    0T4             38
HETNAM     0T4 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromet
HETNAM   2 0T4 hyl)benzamide
FORMUL      0T4    C16 H15 F3 N2 O2

RESIDUE   0T5     37
CONECT      O38    1 N8
CONECT      N8     3 O38  O10  C2
CONECT      O10    1 N8
CONECT      C2     3 N8   C1   C3
CONECT      C1     3 C2   C6   H11
CONECT      C6     3 C1   C7   C5
CONECT      C7     4 C6   F28  F27  F29
CONECT      F28    1 C7
CONECT      F27    1 C7
CONECT      F29    1 C7
CONECT      C5     3 C6   C4   H51
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C5   C3   C14
CONECT      C14    3 C4   O15  N13
CONECT      O15    1 C14
CONECT      N13    3 C14  C12 H131
CONECT      C12    4 N13  C13  C20 H121
CONECT      C13    4 C12 H132 H134 H133
CONECT      C20    3 C12  C25  C21
CONECT      C25    3 C20  C24 H251
CONECT      C24    3 C25  C23 H241
CONECT      C23    3 C24  C22 H231
CONECT      C22    3 C23  C21 H221
CONECT      C21    3 C20  C22 H211
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H31    1 C3
CONECT     H131    1 N13
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H134    1 C13
CONECT     H133    1 C13
CONECT     H251    1 C25
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     H221    1 C22
CONECT     H211    1 C21
END   
HET    0T5             37
HETNAM     0T5 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benza
HETNAM   2 0T5 mide
FORMUL      0T5    C16 H13 F3 N2 O3

RESIDUE   0T6     40
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   N1   N3
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   C4
CONECT      C4     3 N2   C5   C16
CONECT      C5     3 C4   N3   C13
CONECT      N3     3 C3   C5   C6
CONECT      C6     3 N3   N4   C7
CONECT      N4     2 C2   C6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  CL1
CONECT      CL1    1 C12
CONECT      C13    3 C5   C14  H8
CONECT      C14    3 C13  C15  O2
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C4   C15  O1
CONECT      O1     2 C16  C17
CONECT      C17    4 O1   H10  H11  H12
CONECT      O2     2 C14  C18
CONECT      C18    4 O2   H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
END   
HET    0T6             40
HETNAM     0T6 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c]
HETNAM   2 0T6 [1,2,4]benzotriazine
FORMUL      0T6    C18 H15 Cl1 N4 O2

RESIDUE   0T7     54
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   N1   N2
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   C6   C25
CONECT      C6     3 C5   N2   C13
CONECT      N2     3 C4   C6   C7
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O1
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  N3
CONECT      N3     2 C12  C13
CONECT      C13    3 C6   N3   C14
CONECT      C14    4 C13  H11  H12  H13
CONECT      O1     2 C10  C15
CONECT      C15    4 O1   C16  H14  H15
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  N4
CONECT      N4     2 C16  C24
CONECT      C25    4 C5   H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
END   
HET    0T7             54
HETNAM     0T7 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1
HETNAM   2 0T7 ,5-a]quinoxaline
FORMUL      0T7    C25 H24 N4 O1

RESIDUE   0T8     66
CONECT      N1     2 C5   C1
CONECT      N3     2 C5   C3
CONECT      C4     3 N4   O1   C2
CONECT      C5     3 N1   N3   N5
CONECT      C6     4 C7   C8   N2   H6
CONECT      C7     4 C6   C11  H7   H7A
CONECT      C8     4 C6   C12  H8   H8A
CONECT      C10    4 N5   C14  H10 H10A
CONECT      C13    4 C15  C9   H13 H13A
CONECT      C15    4 C13  N6   H15 H15A
CONECT      C20    3 C24  O25  N6
CONECT      C21    4 C26  N6   H21 H21A
CONECT      C22    3 N7   C18  H22
CONECT      C24    4 C20  C26  H24 H24A
CONECT      C26    4 C21  C24  H26 H26A
CONECT      O25    1 C20
CONECT      N6     3 C15  C20  C21
CONECT      C9     4 C13  N4   H9   H9A
CONECT      N4     3 C4   C9   HN4
CONECT      O1     1 C4
CONECT      C2     3 C4   C1   C3
CONECT      C1     3 N1   C2   N2
CONECT      N2     3 C6   C1   HN2
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C11    4 C7   C12  H11 H11A
CONECT      C3     3 N3   C2   H3
CONECT      N5     3 C5   C10  HN5
CONECT      C14    4 C10  C16  H14 H14A
CONECT      C16    3 C14  C19  C18
CONECT      C19    3 C16  C23  H19
CONECT      C23    3 C19  N7   H23
CONECT      N7     2 C22  C23
CONECT      C18    3 C22  C16  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN4    1 N4
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H18    1 C18
END   
HET    0T8             66
HETNAM     0T8 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]
HETNAM   2 0T8 -2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxami
HETNAM   3 0T8 de
FORMUL      0T8    C24 H33 N7 O2

RESIDUE   0T9     75
CONECT      C2     4 C6   C1   H1   H2
CONECT      C4     3 C5   C3   C11
CONECT      C5     4 C4   C6   C8   C7
CONECT      C6     4 C2   C5   H3   H4
CONECT      C8     4 C5   C12  C9   H5
CONECT      C16    4 C14  H6   H7   H8
CONECT      C14    4 C16  C13  C15  C17
CONECT      C13    4 C14  C12  H9   H10
CONECT      C12    4 C8   C13  H11  H12
CONECT      C7     4 C5   H13  H14  H15
CONECT      C1     4 C2   O1   C3   H16
CONECT      O1     2 C1   H17
CONECT      C3     4 C4   C1   H18  H19
CONECT      C11    3 C4   C10  H20
CONECT      C10    4 C11  C9   H21  H22
CONECT      C9     4 C8   C10  C15  H23
CONECT      C15    4 C14  C9   C21  H24
CONECT      C21    4 C15  C18  H25  H26
CONECT      C18    3 C21  O2   C17
CONECT      O2     1 C18
CONECT      C17    4 C14  C18  C19  H27
CONECT      C19    4 C17  C22  C20  H28
CONECT      C22    4 C19  H29  H30  H31
CONECT      C20    3 C19  O3   C23
CONECT      O3     1 C20
CONECT      C23    4 C20  C24  H32  H33
CONECT      C24    4 C23  C25  H34  H35
CONECT      C25    4 C24  C27  C26  H36
CONECT      C27    4 C25  H37  H38  H39
CONECT      C26    4 C25  C28  H40  H41
CONECT      C28    4 C26  H42  H43  H44
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C1
CONECT      H17    1 O1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C11
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 C15
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C17
CONECT      H28    1 C19
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 C28
END   
HET    0T9             75
HETNAM     0T9  (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17
HETNAM   2 0T9 -[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11
HETNAM   3 0T9 ,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenant
HETNAM   4 0T9 hren-16-one
FORMUL      0T9    C28 H44 O3

RESIDUE   0TA     41
CONECT      N1     3 C2   H5   H4
CONECT      N3     3 C4   C9   C3
CONECT      C4     4 N3   C5   C8   H6
CONECT      C5     4 C4   C6   H8   H7
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H12  H11
CONECT      C8     4 C4   C7   H13  H14
CONECT      C10    3 C13  C9   C11
CONECT      C13    3 C10  C15  C14
CONECT      C15    3 C13  N5   H17
CONECT      O      1 C9
CONECT      C9     3 N3   C10  O
CONECT      N5     3 C15  N4   H
CONECT      N4     2 N5   C14
CONECT      C14    3 C13  N4   H16
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C1   C3
CONECT      C1     3 C12  C    N
CONECT      C      4 C1   H2   H1   H3
CONECT      C3     3 N3   C12  N2
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N
CONECT      N      2 C1   C2
CONECT      H5     1 N1
CONECT      H4     1 N1
CONECT      H6     1 C4
CONECT      H8     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H12    1 C7
CONECT      H11    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H17    1 C15
CONECT      H      1 N5
CONECT      H16    1 C14
CONECT      H15    1 C11
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H3     1 C
END   
HET    0TA             41
HETNAM     0TA 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrid
HETNAM   2 0TA o[2,3-d]pyrimidin-7(8H)-one
FORMUL      0TA    C16 H18 N6 O1

RESIDUE   0TB     46
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   C8
CONECT      C8     4 C6   H1   H2   H3
CONECT      C13    3 C15  C11  C12
CONECT      C15    3 C13  C20  C16
CONECT      C17    3 C16  C18  F27
CONECT      C20    3 C15  N19  H4
CONECT      C22    4 O21  H5   H6   H7
CONECT      C24    4 C23  C25  H8   H9
CONECT      C26    4 N10  C25  H10  H11
CONECT      C2     3 N1   N3   N7
CONECT      N7     3 C2   H12  H13
CONECT      N9     3 C4   N10  C12
CONECT      N10    3 C26  N9   C23
CONECT      C11    3 C5   C13  H14
CONECT      C12    3 C13  N9   O14
CONECT      O14    1 C12
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  N19  O21
CONECT      N19    2 C20  C18
CONECT      O21    2 C22  C18
CONECT      C23    4 C24  N10  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      F27    1 C17
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H14    1 C11
CONECT      H15    1 C16
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    0TB             46
HETNAM     0TB 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(
HETNAM   2 0TB pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      0TB    C18 H19 F1 N6 O2

RESIDUE   0TD     20
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CSB    4 SB   H3   H5   H8
CONECT      SB     2 CSB  CB
CONECT      CB     4 CA   SB   CG   H6
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG   H7
CONECT      OD1    1 CG
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 OD2
CONECT      OXT    2 C    H9
CONECT      H3     1 CSB
CONECT      H5     1 CSB
CONECT      H8     1 CSB
CONECT      H9     1 OXT
END   
HET    0TD             20
HETNAM     0TD (3S)-3-(methylsulfanyl)-L-aspartic acid
FORMUL      0TD    C5 H9 N1 O4 S1

RESIDUE   0TE     32
CONECT      CL1    1 CU1
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C5   CU1
CONECT      S1     2 C12  CU1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C7   C11
CONECT      S2     2 C12  C13
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 N4   C6   CU1
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 N3   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 N2   C10  H8
CONECT      C12    3 S1   S2   N4
CONECT      C13    4 S2   H9   H10  H11
CONECT      CU1    4 CL1  N1   S1   N3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
END   
HET    0TE             32
HETNAM     0TE chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl
HETNAM   2 0TE (pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydra
HETNAM   3 0TE zonate}copper
FORMUL      0TE    C13 H11 Cl1 Cu1 N4 S2

RESIDUE   0TF     42
CONECT      O18    1 C11
CONECT      C11    3 O18  C12  N6
CONECT      C12    4 C11  C14  N13  H1
CONECT      C14    4 C12  C15  H2   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    4 C15  N17  H6   H7
CONECT      N17    3 C16  H8   H9
CONECT      N13    3 C12  H11  H12
CONECT      N6     3 C11  C5   H14
CONECT      C5     4 N6   C4   H15  H16
CONECT      C4     4 C5   C3   H17  H18
CONECT      C3     4 C4   C2   H19  H20
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N7   C8   H23
CONECT      N7     3 C1   H24  H25
CONECT      C8     3 C1   O10  O9
CONECT      O10    2 C8   H27
CONECT      O9     1 C8
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H11    1 N13
CONECT      H12    1 N13
CONECT      H14    1 N6
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C1
CONECT      H24    1 N7
CONECT      H25    1 N7
CONECT      H27    1 O10
END   
HET    0TF             42
HETNAM     0TF N~6~-D-ornithyl-L-lysine
FORMUL      0TF    C11 H24 N4 O3

RESIDUE   0TH     29
CONECT      C15    3 O1   C5   OXT
CONECT      O1     1 C15
CONECT      C1     4 O2   C5   C3   H1
CONECT      O2     2 C1   HO2
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   H71  H72  H73
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      OXT    2 C15  HXT
CONECT      HXT    1 OXT
END   
HET    0TH             29
HETNAM     0TH N-(propylsulfonyl)-D-threonine
FORMUL      0TH    C7 H15 N1 O5 S1

RESIDUE   0TI     18
CONECT      C      3 C1   C5   H
CONECT      F      1 C5
CONECT      N      3 C2   C7   HN
CONECT      O      1 C7
CONECT      C1     3 C    C2   H1
CONECT      O1     2 C6   HO1
CONECT      C2     3 N    C1   C3
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    F    C4
CONECT      C6     4 O1   C3   C7   H6
CONECT      C7     3 N    O    C6
CONECT      H      1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    0TI             18
HETNAM     0TI (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
FORMUL      0TI    C8 H6 F1 N1 O2

RESIDUE   0TJ     39
CONECT      BR1    1 CAM
CONECT      CAM    3 BR1  CAK  CAO
CONECT      CAK    3 CAM  BR2  CAL
CONECT      BR2    1 CAK
CONECT      CAL    3 CAK  BR3  CAN
CONECT      BR3    1 CAL
CONECT      CAN    3 CAL  BR4  CAP
CONECT      BR4    1 CAN
CONECT      CAP    3 CAN  CAO  N
CONECT      CAO    3 CAM  CAP  NAI
CONECT      NAI    2 CAO  CAG
CONECT      CAG    3 NAI  N    H1
CONECT      N      3 CAP  CAG  CA
CONECT      CA     4 N    C    H2   H3
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C    H4   C1
CONECT      H1     1 CAG
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 NAA
CONECT      C1     4 NAA  C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   H13  H14  C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      C6     3 C5   O1   H15
CONECT      O1     1 C6
CONECT      H15    1 C6
END   
HET    0TJ             39
HETNAM     0TJ N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-
HETNAM   2 0TJ yl)acetamide
FORMUL      0TJ    C15 H15 Br4 N3 O2

RESIDUE   0TK     26
CONECT      C1     4 C2   C8   N7   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      O12    2 P11  H6
CONECT      P11    4 O12  O13  O14  O10
CONECT      O13    2 P11  H7
CONECT      O14    1 P11
CONECT      O10    2 P11  C8
CONECT      C8     3 C1   O10  O9
CONECT      O9     1 C8
CONECT      N7     3 C1   H8   H9
CONECT      C4     4 C3   N5   H11  H12
CONECT      N5     3 C4   H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
xxCONECT      H6     1 O12
xxCONECT      H7     1 O13
CONECT      H8     1 N7
CONECT      H9     1 N7
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N5
CONECT      H14    1 N5
END   
HET    0TK             26
HETSYN     0TK phosphorylated D-ornithine
HETNAM     0TK (2R)-2,5-diaminopentanoyl dihydrogen phosphate
FORMUL      0TK    C5 H13 N2 O5 P1

RESIDUE   0TL     41
CONECT      C1     3 C4   N1   N2
CONECT      C2     3 N2   N3   H1
CONECT      C3     3 C4   N3   N5
CONECT      C4     3 C1   C3   N4
CONECT      C5     3 N4   N5   H2
CONECT      O5     2 P1   H3
CONECT      C6     4 C7   C11  N5   O2
CONECT      C7     4 C6   O1   H4   H5
CONECT      O1     2 C7   H6
CONECT      C10    4 C11  C8   O7   H7
CONECT      C11    4 C6   C10  O8   H8
CONECT      C8     4 C10  C9   O2   H9
CONECT      C9     4 C8   O3   H10  H11
CONECT      N1     3 C1   H12  H13
CONECT      N2     2 C1   C2
CONECT      N3     2 C2   C3
CONECT      N4     2 C4   C5
CONECT      N5     3 C3   C5   C6
CONECT      O2     2 C6   C8
CONECT      O3     2 C9   P1
CONECT      O4     1 P1
CONECT      O6     2 P1   H14
CONECT      O7     2 C10  H15
CONECT      O8     2 C11  H16
CONECT      P1     4 O5   O3   O4   O6
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 O5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 O1
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 O6
CONECT      H15    1 O7
CONECT      H16    1 O8
END   
HET    0TL             41
HETNAM     0TL [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-
HETNAM   2 0TL 3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphat
HETNAM   3 0TL e
FORMUL      0TL    C11 H16 N5 O8 P

RESIDUE   0TM     47
CONECT      C14    4 O1   H1   H2   H3
CONECT      O1     2 C14  C5
CONECT      C5     3 O1   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   O2   C1
CONECT      O2     2 C6   C17
CONECT      C17    4 O2   H5   H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   CL   C3
CONECT      CL     1 C2
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   N1   C9
CONECT      N1     2 C7   C8
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  C11
CONECT      C13    2 C12  N4
CONECT      N4     1 C13
CONECT      C11    3 C12  N3   H9
CONECT      N3     3 C11  C10  H10
CONECT      C10    3 C9   N3   N2
CONECT      N2     2 C10  C8
CONECT      C8     3 N1   N2   S
CONECT      S      2 C8   C15
CONECT      C15    4 S    C16  H11  H12
CONECT      C16    3 C15  O3   N5
CONECT      O3     1 C16
CONECT      N5     3 C16  C18  C19
CONECT      C18    4 N5   H13  H14  H15
CONECT      C19    4 N5   H16  H17  H18
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C4
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C1
CONECT      H9     1 C11
CONECT      H10    1 N3
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
END   
HET    0TM             47
HETNAM     0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo
HETNAM   2 0TM [2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
FORMUL      0TM    C19 H18 Cl1 N5 O3 S1

RESIDUE   0TN     77
CONECT      C1     3 N2   C5   C10
CONECT      N1     3 RU   C10  C12
CONECT      C2     3 N2   C3   H1
CONECT      N2     3 RU   C1   C2
CONECT      C3     3 C2   C4   H2
CONECT      N3     2 C6   C15
CONECT      C4     3 C3   C5   H3
CONECT      N4     2 C7   C13
CONECT      C5     3 C1   C4   C6
CONECT      N5     3 RU   C19  C20
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 N4   C6   C8
CONECT      C8     3 C7   C9   C10
CONECT      N8     3 RU   C26  C28
CONECT      C9     3 C8   C11  H4
CONECT      N9     3 RU   C29  C30
CONECT      C10    3 C1   N1   C8
CONECT      C11    3 C9   C12  H5
CONECT      C12    3 N1   C11  H6
CONECT      N12    3 RU   C36  C38
CONECT      C13    3 N4   C14  C15
CONECT      C14    3 C13  C18  H7
CONECT      C15    3 N3   C13  C16
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C14  C17  H10
CONECT      C19    3 N5   C22  C26
CONECT      C20    3 N5   C21  H11
CONECT      C21    3 C20  C41  H12
CONECT      C22    3 C19  C23  C41
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  C42
CONECT      C26    3 N8   C19  C25
CONECT      C27    3 C28  C42  H15
CONECT      C28    3 N8   C27  H16
CONECT      C29    3 N9   C32  C36
CONECT      C30    3 N9   C31  H17
CONECT      C31    3 C30  C43  H18
CONECT      C32    3 C29  C33  C43
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 C34  C36  C44
CONECT      C36    3 N12  C29  C35
CONECT      C37    3 C38  C44  H21
CONECT      C38    3 N12  C37  H22
CONECT      C41    3 C21  C22  H23
CONECT      C42    3 C25  C27  H24
CONECT      C43    3 C31  C32  H25
CONECT      C44    3 C35  C37  H26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C37
CONECT      H22    1 C38
CONECT      H23    1 C41
CONECT      H24    1 C42
CONECT      H25    1 C43
CONECT      H26    1 C44
END   
HET    0TN             77
HETNAM     0TN Delta-Ru(phen)2(dppz) complex
FORMUL      0TN    C42 H26 N8 Ru1

RESIDUE   0TO     36
CONECT      C21    3 C20  C19  H1
CONECT      C20    3 C21  CL   C18
CONECT      CL     1 C20
CONECT      C18    3 C20  C7   H2
CONECT      C19    3 C21  C17  H3
CONECT      C17    3 C19  C7   H4
CONECT      C7     3 C18  C17  N6
CONECT      N6     3 C7   C4   H5
CONECT      C4     3 N6   N5   C2
CONECT      N5     2 C4   C8
CONECT      C8     3 N5   N9   H6
CONECT      N9     2 C8   C1
CONECT      C2     3 C4   C1   C3
CONECT      C1     3 N9   C2   C15
CONECT      C3     3 C2   C10  H7
CONECT      C10    3 C3   O11  C12
CONECT      O11    2 C10  C14
CONECT      C14    4 O11  H8   H9   H10
CONECT      C12    3 C10  C15  O13
CONECT      C15    3 C1   C12  H11
CONECT      O13    2 C12  C16
CONECT      C16    4 O13  H12  H13  H14
CONECT      H1     1 C21
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C17
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C3
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
END   
HET    0TO             36
HETNAM     0TO N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
FORMUL      0TO    C16 H14 Cl1 N3 O2

RESIDUE   0TP     46
CONECT      C1     4 O1   C6   H1   H1A
CONECT      N1     2 C10  C13
CONECT      O1     2 C1   C3
CONECT      S1     2 C9   C14
CONECT      C2     3 C16  C17  H2
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C12
CONECT      C3     4 O1   C4   H3   H3A
CONECT      N3     3 C12  C15  HN3
CONECT      C4     4 C3   N4   H4   H4A
CONECT      N4     3 C4   C6   C18
CONECT      C5     3 C18  C19  H5
CONECT      C6     4 C1   N4   H6   H6A
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 S1   C8   C11
CONECT      C10    3 N1   N2   C8
CONECT      C11    3 C9   C12  C13
CONECT      C12    3 O2   N3   C11
CONECT      C13    3 N1   C11  H13
CONECT      C14    3 S1   C7   C16
CONECT      C15    4 N3   H15 H15A H15B
CONECT      C16    3 C2   C14  C19
CONECT      C17    3 C2   C18  H17
CONECT      C18    3 N4   C5   C17
CONECT      C19    3 C5   C16  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    0TP             46
HETNAM     0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2
HETNAM   2 0TP -c]pyridine-7-carboxamide
FORMUL      0TP    C19 H20 N4 O2 S1

RESIDUE   0TQ     87
CONECT      O8     1 C34
CONECT      C34    3 O8   N3   C35
CONECT      N3     3 C34  C31  H1
CONECT      C35    3 C34  C36  C32
CONECT      C36    3 C35  C37  N4
CONECT      C37    4 C36  H2   H3   H4
CONECT      N4     3 C36  C38  H5
CONECT      C38    4 N4   H6   H7   H8
CONECT      C32    3 C35  C31  C33
CONECT      C31    3 N3   C32  C30
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C30  C28  H10
CONECT      C33    3 C32  C28  H11
CONECT      C28    3 C29  C33  S1
CONECT      S1     4 C28  O4   O5   N2
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N2     3 S1   C15  C14
CONECT      C15    4 N2   C16  H12  H13
CONECT      C16    4 C15  C24  C23  H14
CONECT      C24    4 C16  H15  H16  H17
CONECT      C23    4 C16  H18  H19  H20
CONECT      C14    4 N2   C6   H21  H22
CONECT      C6     4 C14  O3   C5   H23
CONECT      O3     2 C6   H24
CONECT      C5     4 C6   C7   N1   H25
CONECT      C7     4 C5   C8   H26  H27
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   C12  H28
CONECT      C12    3 C10  C13  H29
CONECT      C13    3 C12  C11  H30
CONECT      C11    3 C13  C9   H31
CONECT      C9     3 C8   C11  H32
CONECT      N1     3 C5   C3   H33
CONECT      C3     3 N1   O2   O1
CONECT      O2     1 C3
CONECT      O1     2 C3   C4
CONECT      C4     4 O1   C2   C1   H34
CONECT      C2     4 C4   C26  C25  H35
CONECT      C26    4 C2   C27  H36  H37
CONECT      C27    4 C26  O7   H38  H39
CONECT      O7     2 C27  C25
CONECT      C25    4 C2   O7   O6   H40
CONECT      O6     2 C25  C1
CONECT      C1     4 C4   O6   H41  H42
CONECT      H1     1 N3
CONECT      H2     1 C37
CONECT      H3     1 C37
CONECT      H4     1 C37
CONECT      H5     1 N4
CONECT      H6     1 C38
CONECT      H7     1 C38
CONECT      H8     1 C38
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C33
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C6
CONECT      H24    1 O3
CONECT      H25    1 C5
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C10
CONECT      H29    1 C12
CONECT      H30    1 C13
CONECT      H31    1 C11
CONECT      H32    1 C9
CONECT      H33    1 N1
CONECT      H34    1 C4
CONECT      H35    1 C2
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C25
CONECT      H41    1 C1
CONECT      H42    1 C1
END   
HET    0TQ             87
HETNAM     0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-
HETNAM   2 0TQ hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2
HETNAM   3 0TQ ,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino
HETNAM   4 0TQ ]-1-phenylbutan-2-yl}carbamate
FORMUL      0TQ    C32 H42 N4 O8 S1

RESIDUE   0TR     15
CONECT      CA1    3 OA1  CA2  CA6
CONECT      OA1    1 CA1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  CB3  HA3
CONECT      CB3    3 CA3  CAE  HB3
CONECT      CA5    3 CA6  CAE  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CAE    3 CB3  CA5  HAE
CONECT      HA6    1 CA6
CONECT      HA2    1 OA2
CONECT      HAE    1 CAE
CONECT      HA5    1 CA5
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
END   
HET    0TR             15
HETSYN     0TR TROPOLONE
HETNAM     0TR 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE
FORMUL      0TR    C7 H6 O2

RESIDUE   0TS    108
CONECT      C1A    4 S1A  C2A  O5A  H1
CONECT      S1A    2 C1A  H52
CONECT      C2A    4 C1A  O2A  C3A  H2
CONECT      O2A    2 C2A  H8
CONECT      C3A    4 C2A  O3A  C4A  H3
CONECT      O3A    2 C3A  H9
CONECT      C4A    4 C3A  O4A  C5A  H4
CONECT      O4A    2 C4A  C1B
CONECT      C5A    4 C4A  O5A  C6A  H5
CONECT      O5A    2 C1A  C5A
CONECT      C6A    4 C5A  O6A  H6   H7
CONECT      O6A    2 C6A  H10
CONECT      C1B    4 O4A  C2B  O5B  H11
CONECT      C2B    4 C1B  O2B  C3B  H12
CONECT      O2B    2 C2B  H18
CONECT      C3B    4 C2B  O3B  C4B  H13
CONECT      O3B    2 C3B  H19
CONECT      C4B    4 C3B  C5B  S4B  H14
CONECT      C5B    4 C4B  O5B  C6B  H15
CONECT      O5B    2 C1B  C5B
CONECT      C6B    4 C5B  O6B  H17  H16
CONECT      O6B    2 C6B  H20
CONECT      S4B    2 C4B  C1C
CONECT      C2C    4 C3C  C1C  O2C  H22
CONECT      C3C    4 C2C  C4C  O3C  H23
CONECT      C4C    4 C3C  C5C  O4C  H24
CONECT      C5C    4 C4C  C6C  O5C  H25
CONECT      C6C    4 C5C  O6C  H26  H27
CONECT      C1C    4 S4B  C2C  O5C  H21
CONECT      O2C    2 C2C  H28
CONECT      O3C    2 C3C  H29
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C  H30
CONECT      C1D    4 O4C  C2D  O5D  H31
CONECT      C2D    4 C1D  O2D  C3D  H32
CONECT      O2D    2 C2D  H38
CONECT      C3D    4 C2D  O3D  C4D  H33
CONECT      O3D    2 C3D  H39
CONECT      C4D    4 C3D  C5D  S4D  H34
CONECT      C5D    4 C4D  O5D  C6D  H35
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  O6D  H37  H36
CONECT      O6D    2 C6D  H40
CONECT      S4D    2 C4D  C1E
CONECT      C2E    4 C3E  C1E  O2E  H49
CONECT      C3E    4 C2E  C4E  O3E  H47
CONECT      C4E    4 C3E  C5E  O4E  H42
CONECT      C5E    4 C4E  C6E  O5E  H43
CONECT      C6E    4 C5E  O6E  H44  H45
CONECT      C1E    4 S4D  C2E  O5E  H51
CONECT      O2E    2 C2E  H50
CONECT      O3E    2 C3E  H48
CONECT      O4E    2 C4E  H41
CONECT      O5E    2 C5E  C1E
CONECT      O6E    2 C6E  H46
CONECT      H1     1 C1A
CONECT      H52    1 S1A
CONECT      H2     1 C2A
CONECT      H8     1 O2A
CONECT      H3     1 C3A
CONECT      H9     1 O3A
CONECT      H4     1 C4A
CONECT      H5     1 C5A
CONECT      H6     1 C6A
CONECT      H7     1 C6A
CONECT      H10    1 O6A
CONECT      H11    1 C1B
CONECT      H12    1 C2B
CONECT      H18    1 O2B
CONECT      H13    1 C3B
CONECT      H19    1 O3B
CONECT      H14    1 C4B
CONECT      H15    1 C5B
CONECT      H17    1 C6B
CONECT      H16    1 C6B
CONECT      H20    1 O6B
CONECT      H22    1 C2C
CONECT      H23    1 C3C
CONECT      H24    1 C4C
CONECT      H25    1 C5C
CONECT      H26    1 C6C
CONECT      H27    1 C6C
CONECT      H21    1 C1C
CONECT      H28    1 O2C
CONECT      H29    1 O3C
CONECT      H30    1 O6C
CONECT      H31    1 C1D
CONECT      H32    1 C2D
CONECT      H38    1 O2D
CONECT      H33    1 C3D
CONECT      H39    1 O3D
CONECT      H34    1 C4D
CONECT      H35    1 C5D
CONECT      H37    1 C6D
CONECT      H36    1 C6D
CONECT      H40    1 O6D
CONECT      H49    1 C2E
CONECT      H47    1 C3E
CONECT      H42    1 C4E
CONECT      H43    1 C5E
CONECT      H44    1 C6E
CONECT      H45    1 C6E
CONECT      H51    1 C1E
CONECT      H50    1 O2E
CONECT      H48    1 O3E
CONECT      H41    1 O4E
CONECT      H46    1 O6E
END   
HET    0TS            108
HETSYN     0TS hemithiocellodextrin
HETNAM     0TS beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranos
HETNAM   2 0TS yl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-gl
HETNAM   3 0TS ucopyrano  syl-(1->4)-1-thio-beta-D-glucopyranose
FORMUL      0TS    C30 H52 O23 S3

RESIDUE   0TT     62
CONECT      O8     2 C6   H1
CONECT      C6     4 O8   C5   H2   H3
CONECT      C5     4 C6   O7   C4   H4
CONECT      O7     2 C5   C2
CONECT      C4     4 C5   O9   C3   H5
CONECT      O9     2 C4   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C2     4 O7   C3   N3   H9
CONECT      N3     3 C2   CJ   CK
CONECT      CJ     4 N3   CI   H10  H11
CONECT      CK     3 N3   O5   N4
CONECT      O5     1 CK
CONECT      N4     3 CK   CL   H12
CONECT      CL     3 N4   O6   CI
CONECT      O6     1 CL
CONECT      CI     4 CJ   CL   C1   CH
CONECT      C1     4 CI   H13  H14  H15
CONECT      CH     4 CI   CF   H16  H17
CONECT      CF     3 CH   CE   CG
CONECT      CE     3 CF   N1   H18
CONECT      CG     3 CF   O4   N2
CONECT      O4     1 CG
CONECT      N2     3 CG   CB   H19
CONECT      CB     3 N2   O3   N1
CONECT      O3     1 CB
CONECT      N1     3 CE   CB   CD
CONECT      CD     4 N1   OB   CM   H20
CONECT      OB     2 CD   C9
CONECT      CM     4 CD   CA   H21  H22
CONECT      CA     4 CM   O1   C9   H23
CONECT      O1     2 CA   H24
CONECT      C9     4 OB   CA   C8   H25
CONECT      C8     4 C9   OA   H26  H27
CONECT      OA     2 C8   H28
CONECT      H1     1 O8
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O9
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 CJ
CONECT      H11    1 CJ
CONECT      H12    1 N4
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 CH
CONECT      H17    1 CH
CONECT      H18    1 CE
CONECT      H19    1 N2
CONECT      H20    1 CD
CONECT      H21    1 CM
CONECT      H22    1 CM
CONECT      H23    1 CA
CONECT      H24    1 O1
CONECT      H25    1 C9
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 OA
END   
HET    0TT             62
HETNAM     0TT 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]
HETNAM   2 0TT -5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-ox
HETNAM   3 0TT olan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan
HETNAM   4 0TT -5-yl]methyl]pyrimidine-2,4-dione
FORMUL      0TT    C20 H28 N4 O10

RESIDUE   0TU     18
CONECT      CL     1 C6
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C4   C6   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C1   C4   N10
CONECT      C6     3 CL   C2   C3
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C5   C9  HN10
CONECT      O11    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
END   
HET    0TU             18
HETNAM     0TU 6-chloroquinolin-2(1H)-one
FORMUL      0TU    C9 H6 Cl1 N1 O1

RESIDUE   0TX     48
CONECT      CL     1 C7
CONECT      N1     2 C1   C9
CONECT      C1     3 N1   C2   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 CL   C6   C8
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 N1   C4   C8
CONECT      N2     3 C3   C10 HN21
CONECT      C10    4 N2   C11  C18 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H132 H131
CONECT      N3     3 C13  C14  C16
CONECT      C14    4 N3   C15 H142 H141
CONECT      C15    4 C14 H151 H153 H152
CONECT      C16    4 N3   C17 H162 H161
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C10 H182 H181 H183
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H183    1 C18
END   
HET    0TX             48
HETNAM     0TX (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpent
HETNAM   2 0TX ane-1,4-diamine
FORMUL      0TX    C18 H26 Cl1 N3

RESIDUE   0TZ     36
CONECT      N8     3 N9   C11  H1
CONECT      N9     2 N8   C12
CONECT      C12    3 N9   C13  H2
CONECT      C13    3 C12  C11  H3
CONECT      C11    3 N8   C13  N7
CONECT      N7     3 C11  C6   H4
CONECT      C6     3 N7   N6   C4
CONECT      N6     2 C6   C5
CONECT      C5     3 N6   C10  N5
CONECT      C10    3 C5   C9   H5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   N5   H8
CONECT      N5     3 C5   C7   C4
CONECT      C4     3 C6   N5   C3
CONECT      C3     3 C4   N3   N1
CONECT      N3     2 C3   C2
CONECT      N1     2 C3   C1
CONECT      C1     3 N1   C14  N2
CONECT      C14    4 C1   H9   H10  H11
CONECT      N2     2 C1   C2
CONECT      C2     3 N3   N2   N4
CONECT      N4     3 C2   H12  H13
CONECT      H1     1 N8
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 N7
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N4
CONECT      H13    1 N4
END   
HET    0TZ             36
HETNAM     0TZ 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5
HETNAM   2 0TZ -yl)imidazo[1,2-a]pyridin-2-amine
FORMUL      0TZ    C14 H13 N9

RESIDUE    0U     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0U              34
HETNAM     0U  L-URIDINE-5'-MONOPHOSPHATE
FORMUL      0U     C9 H13 N2 O9 P1

RESIDUE   0U0     44
CONECT      C15    3 N10  C14  H1
CONECT      N10    2 C15  C16
CONECT      C16    3 N10  C17  H2
CONECT      C17    3 C16  N11  H3
CONECT      N11    2 C17  C14
CONECT      C14    3 C15  N11  N7
CONECT      N7     3 C14  C9   H4
CONECT      C9     3 N7   C8   N5
CONECT      C8     3 C9   C7   H5
CONECT      N5     2 C9   C10
CONECT      C10    3 N5   C18  N6
CONECT      C18    4 C10  H6   H7   H8
CONECT      N6     2 C10  C7
CONECT      C7     3 C8   N6   C5
CONECT      C5     3 C7   N2   C6
CONECT      N2     3 C5   N1   C3
CONECT      N1     2 N2   C2
CONECT      C2     3 N1   C1   H9
CONECT      C1     3 C2   C4   H10
CONECT      C4     3 C1   C3   H11
CONECT      C3     3 N2   C4   N3
CONECT      N3     2 C3   C6
CONECT      C6     3 C5   N3   N4
CONECT      N4     3 C6   C11  H12
CONECT      C11    3 N4   C13  N8
CONECT      C13    3 C11  C12  H13
CONECT      C12    3 C13  N9   H14
CONECT      N9     3 C12  N8   H15
CONECT      N8     2 C11  N9
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C4
CONECT      H12    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 N9
END   
HET    0U0             44
HETNAM     0U0 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-
HETNAM   2 0U0 pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
FORMUL      0U0    C18 H15 N11

RESIDUE   0U1     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  SE   H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      SE     2 C2'  CSE
CONECT      CSE    4 SE   HC1  HC2  HC3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOP2    1 OP2
CONECT      HC1    1 CSE
CONECT      HC2    1 CSE
CONECT      HC3    1 CSE
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    0U1             37
HETNAM     0U1 2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE
FORMUL      0U1    C10 H15 N2 O8 P1 Se1

RESIDUE   0U3     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O19
CONECT      C3     3 C2   C4   C33
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     3 C7   C13  C18
CONECT      C9     4 C7   C12  H4   H5
CONECT      C10    4 C7   C11  H6   H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C9   H11  H12  H13
CONECT      C13    3 C8   C14  H14
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  O30
CONECT      C16    4 C14  H15  H16  H17
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C8   C17  H19
CONECT      O19    2 C2   C20
CONECT      O22    2 N23  H20
CONECT      C20    4 O19  C21  H21  H22
CONECT      C21    3 C20  N23  O24
CONECT      N23    3 O22  C21  H23
CONECT      O24    1 C21
CONECT      C25    4 C26  C27  C28  C31
CONECT      C26    4 C25  H24  H25  H26
CONECT      C27    4 C25  H27  H28  H29
CONECT      C28    4 C25  H30  H31  H32
CONECT      C29    4 O30  C31  H33  H34
CONECT      O30    2 C15  C29
CONECT      C31    4 C25  C29  O32  H35
CONECT      O32    2 C31  H36
CONECT      C33    4 C3   H37  H38  H39
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 O22
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 O32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    0U3             72
HETNAM     0U3 N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl
HETNAM   2 0U3 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta
HETNAM   3 0U3 mide
FORMUL      0U3    C27 H39 N1 O5

RESIDUE   0U4    106
CONECT      CAV    3 CAP  CBS  H1
CONECT      CAP    3 CAV  CAK  H2
CONECT      CAK    3 CAP  CAQ  H3
CONECT      CAQ    3 CAK  CAW  H4
CONECT      CAW    3 CAQ  CBS  H5
CONECT      CBS    3 CAV  CAW  CBU
CONECT      CBU    4 CBS  CAA  NBK  H6
CONECT      CAA    4 CBU  H7   H8   H9
CONECT      NBK    3 CBU  CBM  H10
CONECT      CBM    3 NBK  OAD  CBQ
CONECT      OAD    1 CBM
CONECT      CBQ    3 CBM  CAX  CAY
CONECT      CAX    3 CBQ  CBR  H11
CONECT      CAY    3 CBQ  CBT  H12
CONECT      CBT    3 CAY  NBY  CAZ
CONECT      NBY    3 CBT  CAB  SCA
CONECT      CAB    4 NBY  H13  H14  H15
CONECT      SCA    4 NBY  CAC  OAG  OAF
CONECT      CAC    4 SCA  H16  H17  H18
CONECT      OAG    1 SCA
CONECT      OAF    1 SCA
CONECT      CAZ    3 CBT  CBR  H19
CONECT      CBR    3 CAX  CAZ  CBN
CONECT      CBN    3 CBR  OAE  NBL
CONECT      OAE    1 CBN
CONECT      NBL    3 CBN  CBX  H20
CONECT      CBX    4 NBL  CBH  CBV  H21
CONECT      CBH    4 CBX  CBO  H22  H23
CONECT      CBO    3 CBH  CAR  CAS
CONECT      CAR    3 CBO  CAL  H24
CONECT      CAL    3 CAR  CAI  H25
CONECT      CAI    3 CAL  CAM  H26
CONECT      CAM    3 CAI  CAS  H27
CONECT      CAS    3 CBO  CAM  H28
CONECT      CBV    4 CBX  OAH  CBE  H29
CONECT      OAH    2 CBV  H30
CONECT      CBE    4 CBV  NBJ  H31  H32
CONECT      NBJ    3 CBE  CBA  H33
CONECT      CBA    4 NBJ  CBB  H35  H36
CONECT      CBB    4 CBA  CBW  H37  H38
CONECT      CBW    4 CBB  CBD  CBC  H39
CONECT      CBD    4 CBW  CBG  H40  H41
CONECT      CBG    4 CBD  NBZ  H42  H43
CONECT      CBC    4 CBW  CBF  H44  H45
CONECT      CBF    4 CBC  NBZ  H46  H47
CONECT      NBZ    3 CBG  CBF  CBI
CONECT      CBI    4 NBZ  CBP  H49  H50
CONECT      CBP    3 CBI  CAT  CAU
CONECT      CAT    3 CBP  CAN  H51
CONECT      CAN    3 CAT  CAJ  H52
CONECT      CAJ    3 CAN  CAO  H53
CONECT      CAO    3 CAJ  CAU  H54
CONECT      CAU    3 CBP  CAO  H55
CONECT      H1     1 CAV
CONECT      H2     1 CAP
CONECT      H3     1 CAK
CONECT      H4     1 CAQ
CONECT      H5     1 CAW
CONECT      H6     1 CBU
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NBK
CONECT      H11    1 CAX
CONECT      H12    1 CAY
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAZ
CONECT      H20    1 NBL
CONECT      H21    1 CBX
CONECT      H22    1 CBH
CONECT      H23    1 CBH
CONECT      H24    1 CAR
CONECT      H25    1 CAL
CONECT      H26    1 CAI
CONECT      H27    1 CAM
CONECT      H28    1 CAS
CONECT      H29    1 CBV
CONECT      H30    1 OAH
CONECT      H31    1 CBE
CONECT      H32    1 CBE
CONECT      H33    1 NBJ
CONECT      H35    1 CBA
CONECT      H36    1 CBA
CONECT      H37    1 CBB
CONECT      H38    1 CBB
CONECT      H39    1 CBW
CONECT      H40    1 CBD
CONECT      H41    1 CBD
CONECT      H42    1 CBG
CONECT      H43    1 CBG
CONECT      H44    1 CBC
CONECT      H45    1 CBC
CONECT      H46    1 CBF
CONECT      H47    1 CBF
CONECT      H49    1 CBI
CONECT      H50    1 CBI
CONECT      H51    1 CAT
CONECT      H52    1 CAN
CONECT      H53    1 CAJ
CONECT      H54    1 CAO
CONECT      H55    1 CAU
END   
HET    0U4            106
HETNAM     0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3
HETNAM   2 0U4 -hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)a
HETNAM   3 0U4 mino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
FORMUL      0U4    C42 H53 N5 O5 S1

RESIDUE   0U5     76
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H09 H09A H09B
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  O30
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H23 H23A  H22
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H31
CONECT      C32    3 C03  N33  C38
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34 HN35 HN3A
CONECT      N36    2 C02  C34
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C32  C39  H38 H38A
CONECT      C39    4 C38  C40  H39  H36
CONECT      C40    4 C39  H40 H40A H391
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H36    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H391    1 C40
CONECT      H21    1 C21
CONECT      H19    1 C19
END   
HET    0U5             76
HETNAM     0U5 (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-
HETNAM   2 0U5 2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)
HETNAM   3 0U5 phthalazin-2(1H)-yl]prop-2-en-1-one
FORMUL      0U5    C31 H36 N6 O3

RESIDUE   0U6     73
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H09 H09A H09B
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  O30
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H23 H23A  H33
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H31
CONECT      C32    3 C03  N33  C38
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34 HN35 HN3A
CONECT      N36    2 C02  C34
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C32  C39  H38 H38A
CONECT      C39    4 C38  H39 H39A H39B
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H33    1 C23
CONECT      H19    1 C19
END   
HET    0U6             73
HETNAM     0U6 (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2
HETNAM   2 0U6 ,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)p
HETNAM   3 0U6 hthalazin-2(1H)-yl]prop-2-en-1-one
FORMUL      0U6    C30 H34 N6 O3

RESIDUE   0U7     30
CONECT      C7     3 C8   S3   C12
CONECT      C8     3 C7   C9   H1
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      S3     4 C7   O4   O5   F1
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H6
CONECT      C13    3 C11  O14  N17
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  N16  C19
CONECT      N16    2 C15  N17
CONECT      N17    2 C13  N16
CONECT      C19    3 C15  C20  C24
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  CL2
CONECT      C24    3 C19  C23  H9
CONECT      CL1    1 C21
CONECT      CL2    1 C23
CONECT      H1     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      F1     1 S3
END   
HET    0U7             30
HETNAM     0U7 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenes
HETNAM   2 0U7 ulfonyl fluoride
FORMUL      0U7    C14 H7 Cl2 F1 N2 O3 S1

RESIDUE   0U8     42
CONECT      O1'    2 C1'  H1
CONECT      C1'    4 O1'  C2'  H2   H3
CONECT      C2'    4 C1'  O6   O5'  C3'
CONECT      O6     2 C2'  C6
CONECT      C6     4 O6   C5   H4   H5
CONECT      C5     4 C6   O5   C4   H6
CONECT      O5     2 C5   C2
CONECT      C2     4 O5   C1   O2   C3
CONECT      C1     4 C2   O1   H7   H8
CONECT      O1     2 C1   H9
CONECT      O2     2 C2   C6'
CONECT      C6'    4 O2   C5'  H10  H11
CONECT      C5'    4 C6'  O5'  C4'  H12
CONECT      O5'    2 C2'  C5'
CONECT      C4'    4 C5'  O4'  C3'  H13
CONECT      O4'    2 C4'  H14
CONECT      C3'    4 C2'  C4'  O3'  H15
CONECT      O3'    2 C3'  H16
CONECT      C3     4 C2   O3   C4   H17
CONECT      O3     2 C3   H18
CONECT      C4     4 C5   C3   O4   H19
CONECT      O4     2 C4   H20
CONECT      H1     1 O1'
CONECT      H2     1 C1'
CONECT      H3     1 C1'
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 O1
CONECT      H10    1 C6'
CONECT      H11    1 C6'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 O4'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 C4
CONECT      H20    1 O4
END   
HET    0U8             42
HETNAM     0U8 (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8
HETNAM   2 0U8 ,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11
HETNAM   3 0U8 ,12-tetrol
FORMUL      0U8    C12 H20 O10

RESIDUE   0U9     43
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C7
CONECT      C6     3 C5   C12  H1
CONECT      C7     3 C5   C8   C10
CONECT      C8     2 C7   N9
CONECT      N9     1 C8
CONECT      C10    3 C7   C11  H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C6   C11  N13
CONECT      N13    3 C12  C14  H4
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  O17  C18  C19
CONECT      O17    2 C16  H5
CONECT      C18    4 C16  H6   H7   H8
CONECT      C19    4 C16  S20  H9   H10
CONECT      S20    4 C19  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 S20  C24  C25
CONECT      C24    3 C23  C29  H11
CONECT      C25    3 C23  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C24  C27  H14
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 N13
CONECT      H5     1 O17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C29
END   
HET    0U9             43
HETSYN     0U9 (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluoro
HETSYN   2 0U9 phenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
HETNAM     0U9 S-bicalutamide
FORMUL      0U9    C18 H14 F4 N2 O4 S1

RESIDUE   0UA     31
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      CL8    1 C7
CONECT      C7     3 C2   C6   CL8
CONECT      CL9    1 C3
CONECT      C10    3 C5   O11  N14
CONECT      O11    2 C10  C12
CONECT      N14    2 C10  N13
CONECT      N13    2 N14  C12
CONECT      C12    3 O11  N13  C15
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  H6
CONECT      C20    3 C15  C19  H7
CONECT      C19    3 C18  C20  S21
CONECT      S21    4 C19  O23  O22  F1
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      F1     1 S21
END   
HET    0UA             31
HETNAM     0UA 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-y
HETNAM   2 0UA l]benzenesulfonyl fluoride
FORMUL      0UA    C14 H7 Cl2 F1 N2 O4 S1

RESIDUE   0UB     66
CONECT      C1'    4 C2'  O1'  H18  H19
CONECT      C2'    4 C1'  C3'  O2'  O5'
CONECT      C3'    4 C2'  C4'  O3'  H21
CONECT      C4'    4 C3'  C5'  O4'  H23
CONECT      C5'    4 C4'  C6'  O5'  H16
CONECT      C6'    4 C5'  O2   H14  H15
CONECT      O1'    2 C1'  H20
CONECT      O2'    2 C2'  H17
CONECT      O3'    2 C3'  H22
CONECT      O4'    2 C4'  H24
CONECT      O5'    2 C2'  C5'
CONECT      O2     2 C6'  C2
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 O2   C1   C3   O5
CONECT      C3     4 C2   C4   O3   H25
CONECT      C4     4 C3   C5   O4   H27
CONECT      C5     4 C4   C6   O5   H10
CONECT      C6     4 C5   O2A  H8   H9
CONECT      O1     2 C1   H13
CONECT      O3     2 C3   H26
CONECT      O4     2 C4   H28
CONECT      O5     2 C2   C5
CONECT      O2A    2 C6   C2A
CONECT      C1A    4 C2A  O1A  H5   H6
CONECT      C2A    4 O2A  C1A  C3A  O5A
CONECT      C3A    4 C2A  C4A  O3A  H29
CONECT      C4A    4 C3A  C5A  O4A  H31
CONECT      C5A    4 C4A  C6A  O5A  H4
CONECT      C6A    4 C5A  O6A  H2   H3
CONECT      O1A    2 C1A  H7
CONECT      O3A    2 C3A  H30
CONECT      O4A    2 C4A  H32
CONECT      O5A    2 C2A  C5A
CONECT      O6A    2 C6A  H1
CONECT      H18    1 C1'
CONECT      H19    1 C1'
CONECT      H21    1 C3'
CONECT      H23    1 C4'
CONECT      H16    1 C5'
CONECT      H14    1 C6'
CONECT      H15    1 C6'
CONECT      H20    1 O1'
CONECT      H17    1 O2'
CONECT      H22    1 O3'
CONECT      H24    1 O4'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H25    1 C3
CONECT      H27    1 C4
CONECT      H10    1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H13    1 O1
CONECT      H26    1 O3
CONECT      H28    1 O4
CONECT      H5     1 C1A
CONECT      H6     1 C1A
CONECT      H29    1 C3A
CONECT      H31    1 C4A
CONECT      H4     1 C5A
CONECT      H2     1 C6A
CONECT      H3     1 C6A
CONECT      H7     1 O1A
CONECT      H30    1 O3A
CONECT      H32    1 O4A
CONECT      H1     1 O6A
END   
HET    0UB             66
HETSYN     0UB Levantriose
HETNAM     0UB beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2
HETNAM   2 0UB ->6)-beta-D-fructofuranose
FORMUL      0UB    C18 H32 O16

RESIDUE   0UC     31
CONECT      CL8    1 C7
CONECT      C7     3 CL8  C2   C6
CONECT      C2     3 C7   O1   C3
CONECT      O1     2 C2   H1
CONECT      C3     3 C2   CL9  C4
CONECT      CL9    1 C3
CONECT      C4     3 C3   C5   H2
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C5   O11  N14
CONECT      O11    2 C10  C12
CONECT      N14    2 C10  N13
CONECT      N13    2 N14  C12
CONECT      C12    3 O11  N13  C15
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  BR1
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  C19  H5
CONECT      C20    3 C15  C19  H6
CONECT      C19    3 C18  C20  S21
CONECT      S21    4 C19  O23  O22  F1
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      BR1    1 C16
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C20
CONECT      F1     1 S21
END   
HET    0UC             31
HETNAM     0UC 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadi
HETNAM   2 0UC azol-2-yl]benzenesulfonyl fluoride
FORMUL      0UC    C14 H6 Br1 Cl2 F1 N2 O4 S1

RESIDUE   0UD     47
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    3 C02  C05  C12
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  C12
CONECT      C09    4 C08  C10  C11  H11
CONECT      C10    4 C09  H12  H13  H14
CONECT      C11    4 C09  H15  H16  H17
CONECT      C12    3 C04  C08  N13
CONECT      C14    3 N13  N15  O21
CONECT      C16    3 N15  N17  N20
CONECT      C18    4 C19  N17  H18  H19
CONECT      C19    4 C18  H20  H21  H22
CONECT      N13    3 C12  C14  H23
CONECT      N15    3 C14  C16  H24
CONECT      N17    3 C16  C18  H25
CONECT      N20    2 C16  H26
CONECT      O21    1 C14
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 N13
CONECT      H24    1 N15
CONECT      H25    1 N17
CONECT      H26    1 N20
END   
HET    0UD             47
HETNAM     0UD N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)
HETNAM   2 0UD urea
FORMUL      0UD    C16 H26 N4 O1

RESIDUE   0UE     85
CONECT      O11    2 FE   N11
CONECT      O12    2 FE   C11
CONECT      O21    2 FE   N21
CONECT      O22    2 FE   C21
CONECT      O31    2 FE   N31
CONECT      O32    2 FE   C31
CONECT      N11    3 O11  C11  C39
CONECT      C11    3 O12  N11  C12
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C14    3 C13  O13  N12
CONECT      O13    1 C14
CONECT      N12    3 C14  C15  H6
CONECT      C15    4 N12  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C19    4 C18  N21  H15  H16
CONECT      N21    3 O21  C19  C21
CONECT      C21    3 O22  N21  C22
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    3 C23  O23  N22
CONECT      O23    1 C24
CONECT      N22    3 C24  C25  H22
CONECT      C25    4 N22  C26  H23  H24
CONECT      C26    4 C25  C27  H25  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      C28    4 C27  C29  H29  H30
CONECT      C29    4 C28  N31  H31  H32
CONECT      N31    3 O31  C29  C31
CONECT      C31    3 O32  N31  C32
CONECT      C32    4 C31  H34  H35  H36
CONECT      C39    4 N11  C40  H37  H38
CONECT      C40    4 C39  C41  H39  H40
CONECT      C41    4 C40  C42  H41  H42
CONECT      C42    4 C41  C43  H43  H44
CONECT      C43    4 C42  N44  H45  H46
CONECT      N44    3 C43  H47  H48
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 N12
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N22
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C39
CONECT      H38    1 C39
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C42
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 N44
CONECT      H48    1 N44
END   
HET    0UE             85
HETNAM     0UE Ferrioxamine B
FORMUL      0UE    C25 H45 Fe1 N6 O8

RESIDUE   0UF     70
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   O6   C13
CONECT      O4     1 S1
CONECT      O6     2 S1   H38
CONECT      C13    4 S1   C4   H1   H2
CONECT      C4     4 C13  C1   H3   H4
CONECT      C1     4 C4   N1   H5   H6
CONECT      N1     3 C1   C8   C9
CONECT      C8     3 N1   C17  C14
CONECT      C17    3 C8   C23  H7
CONECT      C23    3 C17  C26  H8
CONECT      C26    3 C23  C20  H9
CONECT      C20    3 C26  C14  H10
CONECT      C14    3 C8   C20  O1
CONECT      O1     2 C14  C9
CONECT      C9     3 N1   O1   C18
CONECT      C18    3 C9   C24  H11
CONECT      C24    3 C18  C25  H13
CONECT      C25    3 C24  C19  H15
CONECT      C19    3 C25  C10  H17
CONECT      C10    3 C19  C12  C11
CONECT      C12    3 C10  O3   N3
CONECT      O3     1 C12
CONECT      C11    3 C10  O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  C2   C7
CONECT      C2     4 N2   C5   H20  H21
CONECT      C5     4 C2   C15  H22  H23
CONECT      C15    4 C5   C21  H24  H25
CONECT      C21    4 C15  H26  H27  H28
CONECT      C7     3 N2   S2   N3
CONECT      S2     1 C7
CONECT      N3     3 C12  C7   C3
CONECT      C3     4 N3   C6   H29  H30
CONECT      C6     4 C3   C16  H31  H32
CONECT      C16    4 C6   C22  H33  H34
CONECT      C22    4 C16  H35  H36  H37
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C17
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C20
CONECT      H11    1 C18
CONECT      H13    1 C24
CONECT      H15    1 C25
CONECT      H17    1 C19
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 O6
END   
HET    0UF             70
HETNAM     0UF 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrah
HETNAM   2 0UF ydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-ben
HETNAM   3 0UF zoxazol-3(2H)-yl]propane-1-sulfonic acid
FORMUL      0UF    C26 H33 N3 O6 S2

RESIDUE   0UH     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2     1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      OP3    2 P    H1
xxCONECT      H1     1 OP3
END   
HET    0UH             37
HETNAM     0UH 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate)
FORMUL      0UH    C10 H14 N5 O7 P1

RESIDUE   0UI     22
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C2
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  C1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      N1     3 C1   C2   H5
CONECT      C3     3 C4   S1   H6
CONECT      O1     1 C1
CONECT      C1     3 C11  N1   O1
CONECT      C2     3 C5   N1   S1
CONECT      S1     2 C3   C2
CONECT      O2     2 C8   H7
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 N1
CONECT      H6     1 C3
CONECT      H7     1 O2
END   
HET    0UI             22
HETNAM     0UI 8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
FORMUL      0UI    C11 H7 N1 O2 S1

RESIDUE   0UJ     46
CONECT      C4     4 C5   N3   H1   H2
CONECT      C14    4 C7   C12  H3   H4
CONECT      C5     3 C4   N6   N27
CONECT      C11    4 C9   C12  H5   H6
CONECT      C7     4 C14  C9   N6   H7
CONECT      C9     4 C11  C7   C15  H8
CONECT      C12    4 C14  C11  C16  H9
CONECT      N3     3 C4   S2   H10
CONECT      C1     4 S2   H11  H12  H13
CONECT      S2     4 N3   C1   O28  O29
CONECT      N6     3 C5   C7   C17
CONECT      C15    4 C9   C16  H14  H15
CONECT      C16    4 C12  C15  H16  H17
CONECT      C17    3 N6   C18  C26
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  N21  H19
CONECT      N21    3 C20  C23  H20
CONECT      C23    3 C18  N21  N24
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H21
CONECT      C26    3 C17  C25  N27
CONECT      N27    2 C5   C26
CONECT      O28    1 S2
CONECT      O29    1 S2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N21
CONECT      H21    1 C25
END   
HET    0UJ             46
HETNAM     0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroi
HETNAM   2 0UJ midazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanes
HETNAM   3 0UJ ulfonamide
FORMUL      0UJ    C17 H21 N5 O2 S1

RESIDUE   0UK    125
CONECT      C1     4 C2   C19  C20  N21
CONECT      C2     4 C1   C3   C25  C26
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   C35
CONECT      C6     3 C5   C7   N22
CONECT      C7     4 C6   C8   C36  C37
CONECT      C8     4 C7   C9   C41  H8
CONECT      C9     3 C8   C10  N22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C11  C13  C46  C47
CONECT      C13    4 C12  C14  C48  H13
CONECT      C14    4 C13  C15  N23  H14
CONECT      C15    4 C14  C16  C64  H15
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C16  C18  C54  C55
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C1   C18  N24  H19
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    2 C1   C4
CONECT      N22    2 C6   C9
CONECT      N23    3 C11  C14 HN23
CONECT      N24    2 C16  C19
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  O33  O34
CONECT      O33    2 C32 HO33
CONECT      O34    1 C32
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38 HO40
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 HO45
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50 HO52
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C55    4 C17  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  O58  O59
CONECT      O58    2 C57 HO58
CONECT      O59    1 C57
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  O62  O63
CONECT      O62    2 C61 HO62
CONECT      O63    1 C61
CONECT      C64    4 C15  H64 H64A H64B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO33    1 O33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO40    1 O40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO45    1 O45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     HO52    1 O52
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HO58    1 O58
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HO62    1 O62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
END   
HET    0UK            125
HETNAM     0UK 3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13,
HETNAM   2 0UK 18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-
HETNAM   3 0UK oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,
HETNAM   4 0UK 17,22-octahydrocorrin-7-yl]propanoic acid
FORMUL      0UK    C45 H62 N4 O14

RESIDUE   0UL     25
CONECT      CAE    3 CAC  CAM  H1
CONECT      CAC    3 CAE  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAF  H4
CONECT      CAF    3 CAD  CAM  H5
CONECT      CAM    3 CAE  CAF  CAN
CONECT      CAN    3 CAM  NAI  CAH
CONECT      NAI    2 CAN  CAG
CONECT      CAG    3 NAI  CAO  H6
CONECT      CAO    3 CAG  NAJ  NAP
CONECT      NAJ    2 CAO  CAL
CONECT      CAL    3 NAJ  NAA  NAK
CONECT      NAA    3 CAL  H7   H8
CONECT      NAK    2 CAL  NAP
CONECT      NAP    3 CAO  NAK  CAH
CONECT      CAH    3 CAN  NAP  H9
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 NAA
CONECT      H8     1 NAA
CONECT      H9     1 CAH
END   
HET    0UL             25
HETNAM     0UL 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
FORMUL      0UL    C11 H9 N5

RESIDUE   0UM     59
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      O      2 C    H2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CAM  H7   H8
CONECT      CAM    4 CB   CAY  H9   H10
CONECT      CAY    4 CAM  NAR  CAN  H11
CONECT      NAR    3 CAY  CAK  H12
CONECT      CAK    4 NAR  CAJ  H14  H15
CONECT      CAJ    4 CAK  CAA  H16  H17
CONECT      CAA    4 CAJ  H18  H19  H20
CONECT      CAN    4 CAY  CBB  H21  H22
CONECT      CBB    4 CAN  OAS  CAZ  H23
CONECT      OAS    2 CBB  CBC
CONECT      CAZ    4 CBB  OAF  CBA  H24
CONECT      OAF    2 CAZ  H25
CONECT      CBA    4 CAZ  OAG  CBC  H26
CONECT      OAG    2 CBA  H27
CONECT      CBC    4 OAS  CBA  N9   H28
CONECT      N9     3 C4   C8   CBC
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H29
CONECT      N6     3 C6   H30  H31
CONECT      OXT    1 C
CONECT      H1     1 C8
CONECT      H2     1 O
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAY
CONECT      H12    1 NAR
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CBB
CONECT      H24    1 CAZ
CONECT      H25    1 OAF
CONECT      H26    1 CBA
CONECT      H27    1 OAG
CONECT      H28    1 CBC
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
END   
HET    0UM             59
HETNAM     0UM (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-
HETNAM   2 0UM yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)h
HETNAM   3 0UM exanoic acid
FORMUL      0UM    C18 H29 N7 O5

RESIDUE   0UN     62
CONECT      CAT    4 CAR  NBO  HAT HATA
CONECT      CAR    4 CAT  NBN  HAR HARA
CONECT      NBN    3 CAR  CAB  CAS
CONECT      CAB    4 NBN  HAB HABA HABB
CONECT      CAS    4 NBN  CAU  HAS HASA
CONECT      CAU    4 CAS  NBO  HAU HAUA
CONECT      NBO    3 CAT  CAU  CBH
CONECT      CBH    3 NBO  CAO  CAK
CONECT      CAO    3 CBH  CBK  HAO
CONECT      CBK    3 CAO  OBA  CBJ
CONECT      OBA    2 CBK  CAA
CONECT      CAA    4 OBA  HAA HAAA HAAB
CONECT      CAK    3 CBH  CAL  HAK
CONECT      CAL    3 CAK  CBJ  HAL
CONECT      CBJ    3 CBK  CAL  NAZ
CONECT      NAZ    3 CBJ  C2  HNAZ
CONECT      C2     3 NAZ  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   CL5  C4
CONECT      CL5    1 C5
CONECT      C4     3 N3   C5   OBB
CONECT      OBB    2 C4   CBG
CONECT      CBG    3 OBB  CAN  CAJ
CONECT      CAN    3 CBG  CBF  HAN
CONECT      CAJ    3 CBG  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CBF  HAI
CONECT      CBF    3 CAN  CAI  NAY
CONECT      NAY    3 CBF  CBD HNAY
CONECT      CBD    3 NAY  OAE  CAQ
CONECT      OAE    1 CBD
CONECT      CAQ    3 CBD  CAP  HAQ
CONECT      CAP    3 CAQ  HAP HAPA
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAO    1 CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAZ    1 NAZ
CONECT      H6     1 C6
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAY    1 NAY
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    0UN             62
HETNAM     0UN N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl
HETNAM   2 0UN )phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
FORMUL      0UN    C25 H27 Cl1 N6 O3

RESIDUE   0UO     31
CONECT      O3     2 C17  C19
CONECT      C11    3 C10  N6   H7
CONECT      C13    3 C14  C18  N6
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 O3   C16  C18
CONECT      C18    3 C13  C17  C10
CONECT      C19    4 O3   H11  H12  H13
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    C9   N    H28
CONECT      C9     4 CA   C10  H29  H30
CONECT      C10    3 C11  C18  C9
CONECT      N      3 CA   H35  H2
CONECT      O      1 C
CONECT      N6     3 C11  C13  H41
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H28    1 CA
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H35    1 N
CONECT      H41    1 N6
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0UO             31
HETNAM     0UO 4-methoxy-L-tryptophan
FORMUL      0UO    C12 H14 N2 O3

RESIDUE   0UP     65
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C8   H2
CONECT      C3     3 C1   C9   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C1   C12  H5
CONECT      C6     3 C8   C11  H6
CONECT      C7     3 C9   C12  H7
CONECT      C8     3 C2   C6   C23
CONECT      C9     3 C3   C7   N25
CONECT      C10    3 C4   C11  O30
CONECT      C11    3 C6   C10  O31
CONECT      C12    3 C5   C7   F32
CONECT      C13    4 C16  C18  H8   H9
CONECT      C14    4 C17  C18  H10  H11
CONECT      C15    4 C18  N26  H12  H13
CONECT      C16    4 C13  N27  H14  H15
CONECT      C17    4 C14  C19  N27  H16
CONECT      C18    4 C13  C14  C15  N25
CONECT      C19    4 C17  H17  H18  H19
CONECT      C20    4 C24  H20  H21  H22
CONECT      C21    4 C24  H23  H24  H25
CONECT      C22    4 N26  H26  H27  H28
CONECT      C23    4 C8   N27  H29  H30
CONECT      C24    4 C20  C21  O31  H31
CONECT      N25    3 C9   C18  S33
CONECT      N26    3 C15  C22  S33
CONECT      N27    3 C16  C17  C23
CONECT      O28    1 S33
CONECT      O29    1 S33
CONECT      O30    2 C10  H33
CONECT      O31    2 C11  C24
CONECT      F32    1 C12
CONECT      S33    4 N25  N26  O28  O29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H33    1 O30
END   
HET    0UP             65
HETNAM     0UP 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido
HETNAM   2 0UP -2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propa
HETNAM   3 0UP n-2-yloxy)phenol
FORMUL      0UP    C24 H32 F1 N3 O4 S1

RESIDUE   0UQ     64
CONECT      C1     4 C2   C5   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     3 C2   C3   C14
CONECT      C3     4 N1   C4   C6   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C1   C4   N2   C7
CONECT      C6     4 C3   H9   H10  H11
CONECT      N2     3 C5   C8   S1
CONECT      C7     4 C5   N3   H12  H13
CONECT      C8     3 N2   C9   C13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C8   C12  H17
CONECT      F1     1 C12
CONECT      C14    4 N1   C15  H18  H19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H20
CONECT      C17    3 C16  C18  O1
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C15  C19  H23
CONECT      O1     2 C17  C21
CONECT      C21    4 O1   C22  C23  H24
CONECT      C22    4 C21  H25  H26  H27
CONECT      C23    4 C21  H28  H29  H30
CONECT      S1     4 N2   N3   O2   O3
CONECT      N3     3 C7   S1   C24
CONECT      O2     1 S1
CONECT      C24    4 N3   H31  H32  H33
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C24
END   
HET    0UQ             64
HETNAM     0UQ (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-
HETNAM   2 0UQ yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-d
HETNAM   3 0UQ ioxide
FORMUL      0UQ    C24 H32 F1 N3 O3 S1

RESIDUE   0UR    133
CONECT      C28    4 C29  C38  C19  C36
CONECT      C29    4 C28  C30  H1   H2
CONECT      C30    4 C29  C31  O40  H3
CONECT      C31    3 C30  C32  H4
CONECT      C32    3 C31  C19  C33
CONECT      C34    4 C27  H5   H6   H7
CONECT      C37    4 C23  H8   H9   H10
CONECT      C38    4 C28  H11  H12  H13
CONECT      O40    2 C30  H14
CONECT      C43    4 C3   O44  H15  H16
CONECT      C1     3 C23  C27  C41
CONECT      C2     3 C3   C41  O42
CONECT      C3     3 C43  C2   C4
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C5   C7   H19
CONECT      C10    3 C11  C9   H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C11  C13  C21
CONECT      C13    3 C12  C14  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H25
CONECT      C18    3 C17  C19  H26
CONECT      C19    4 C28  C32  C18  H27
CONECT      C20    4 C7   H28  H29  H30
CONECT      C21    4 C12  H31  H32  H33
CONECT      C22    4 C16  H34  H35  H36
CONECT      C23    4 C37  C1   C24  C35
CONECT      C24    4 C23  C25  H37  H38
CONECT      C25    4 C24  C26  O39  H39
CONECT      C26    4 C25  C27  H40  H41
CONECT      C27    3 C34  C1   C26
CONECT      C33    4 C32  H42  H43  H44
CONECT      C35    4 C23  H45  H46  H47
CONECT      C36    4 C28  H48  H49  H50
CONECT      C41    4 C1   C2   H51  H52
CONECT      C45    3 C46  O44  O57
CONECT      C46    3 C45  C47  H53
CONECT      C47    3 C46  C48  H54
CONECT      C48    4 C47  C49  H55  H56
CONECT      C49    4 C48  C50  H57  H58
CONECT      C50    4 C49  C51  H59  H60
CONECT      C51    4 C50  C52  H61  H62
CONECT      C52    4 C51  C53  H63  H64
CONECT      C53    4 C52  C54  H65  H66
CONECT      C54    4 C53  C55  H67  H68
CONECT      C55    4 C54  C56  H69  H70
CONECT      C56    4 C55  H71  H72  H73
CONECT      C7     3 C6   C20  C8
CONECT      C8     3 C7   C9   H74
CONECT      C9     3 C10  C8   H75
CONECT      O39    2 C25  H76
CONECT      O42    1 C2
CONECT      O44    2 C43  C45
CONECT      O57    1 C45
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C30
CONECT      H4     1 C31
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C34
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C38
CONECT      H12    1 C38
CONECT      H13    1 C38
CONECT      H14    1 O40
CONECT      H15    1 C43
CONECT      H16    1 C43
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C25
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C33
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 C36
CONECT      H49    1 C36
CONECT      H50    1 C36
CONECT      H51    1 C41
CONECT      H52    1 C41
CONECT      H53    1 C46
CONECT      H54    1 C47
CONECT      H55    1 C48
CONECT      H56    1 C48
CONECT      H57    1 C49
CONECT      H58    1 C49
CONECT      H59    1 C50
CONECT      H60    1 C50
CONECT      H61    1 C51
CONECT      H62    1 C51
CONECT      H63    1 C52
CONECT      H64    1 C52
CONECT      H65    1 C53
CONECT      H66    1 C53
CONECT      H67    1 C54
CONECT      H68    1 C54
CONECT      H69    1 C55
CONECT      H70    1 C55
CONECT      H71    1 C56
CONECT      H72    1 C56
CONECT      H73    1 C56
CONECT      H74    1 C8
CONECT      H75    1 C9
CONECT      H76    1 O39
END   
HET    0UR            133
HETNAM     0UR Siphonein
FORMUL      0UR    C52 H76 O5

RESIDUE   0US     79
CONECT      C16    3 C15  H16 H16A
CONECT      C15    3 C16  C21  H15
CONECT      C21    4 C15  N5   H21 H21A
CONECT      N5     3 C21  S1   HN5
CONECT      S1     4 N5   O1   O2   C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     3 S1   C7   C22
CONECT      C7     3 C5   C6   H7
CONECT      C22    3 C5   C26  H22
CONECT      C26    3 C22  C23  H26
CONECT      C23    3 C26  C6   H23
CONECT      C6     3 C7   C23  C4
CONECT      C4     3 C6   O3   N3
CONECT      O3     1 C4
CONECT      N3     3 C4   C1   HN3
CONECT      C1     3 N3   N1   N2
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C10  C3
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    4 C11  N4   H12 H12A
CONECT      N4     3 C12  C24  C25
CONECT      C24    4 N4   C29  H24 H24A
CONECT      C29    4 C24  C30  H29 H29A
CONECT      C30    4 C29  C28  H30 H30A
CONECT      C28    4 C30  C25  H28 H28A
CONECT      C25    4 N4   C28  H25 H25A
CONECT      C17    3 C11  C9   H17
CONECT      C9     3 C17  C3   H9
CONECT      C3     3 C2   C9   N2
CONECT      N2     3 C1   C3   C8
CONECT      C8     4 N2   C14  C13  H8
CONECT      C14    4 C8   C19  H14 H14A
CONECT      C19    4 C14  C20  H19 H19A
CONECT      C13    4 C8   C18  H13 H13A
CONECT      C18    4 C13  C20  H18 H18A
CONECT      C20    4 C19  C18  C27  H20
CONECT      C27    4 C20  O4   H27 H27A
CONECT      O4     2 C27  HO4
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      HO4    1 O4
END   
HET    0US             79
HETNAM     0US N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-y
HETNAM   2 0US lmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamo
HETNAM   3 0US yl)benzamide
FORMUL      0US    C30 H39 N5 O4 S1

RESIDUE   0UT     29
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    4 C02  O05  C07  C06
CONECT      O05    2 C04  H2
CONECT      C07    3 C04  C6   C10
CONECT      H1     1 O03
CONECT      H2     1 O05
CONECT      C1     3 C2   C06  H9
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C06  H13
CONECT      C06    3 C04  C1   C5
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      C6     3 C07  C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C07  C9   H7
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
END   
HET    0UT             29
HETSYN     0UT Benzillic acid
HETNAM     0UT hydroxy(diphenyl)acetic acid
FORMUL      0UT    C14 H12 O3

RESIDUE   0UU     69
CONECT      C28    4 O2   H1   H2   H3
CONECT      O2     2 C28  C27
CONECT      C27    3 O2   O3   C15
CONECT      O3     1 C27
CONECT      C15    4 C27  C16  C14  H4
CONECT      C16    4 C15  C17  H5   H6
CONECT      C17    4 C16  C12  H7   H8
CONECT      C14    4 C15  C13  H9   H10
CONECT      C13    4 C14  C12  H11  H12
CONECT      C12    4 C17  C13  N2   H13
CONECT      N2     3 C12  C3   C19
CONECT      C3     3 N2   C5   C1
CONECT      C5     3 C3   C6   H14
CONECT      C6     3 C5   C18  C4
CONECT      C18    4 C6   N3   H15  H16
CONECT      N3     3 C18  C7   C11
CONECT      C7     4 N3   C8   H18  H19
CONECT      C8     4 C7   C9   H20  H21
CONECT      C9     4 C8   C10  H22  H23
CONECT      C10    4 C9   C11  H24  H25
CONECT      C11    4 N3   C10  H26  H27
CONECT      C4     3 C6   C2   H28
CONECT      C2     3 C4   C1   H29
CONECT      C1     3 C3   C2   N1
CONECT      N1     2 C1   C19
CONECT      C19    3 N2   N1   N4
CONECT      N4     3 C19  C20  H30
CONECT      C20    3 N4   O1   C21
CONECT      O1     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C23  C25  H33
CONECT      C25    3 C24  C26  H34
CONECT      C26    3 C21  C25  H35
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C5
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C4
CONECT      H29    1 C2
CONECT      H30    1 N4
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C26
END   
HET    0UU             69
HETNAM     0UU methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)
HETNAM   2 0UU -1H-benzimidazol-1-yl]cyclohexanecarboxylate
FORMUL      0UU    C28 H34 N4 O3

RESIDUE   0UV     86
CONECT      C24    4 C23  H1   H2   H3
CONECT      C23    4 C24  C25  N5   H4
CONECT      C25    4 C23  H5   H6   H7
CONECT      N5     3 C23  C22  H8
CONECT      C22    3 N5   O2   C19
CONECT      O2     1 C22
CONECT      C19    4 C22  C20  C18  H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  C16  H12  H13
CONECT      C18    4 C19  C17  H14  H15
CONECT      C17    4 C18  C16  H16  H17
CONECT      C16    4 C21  C17  N1   H18
CONECT      N1     3 C16  C4   C7
CONECT      C4     3 N1   C3   C5
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C15  C1
CONECT      C15    4 C2   N4   H20  H21
CONECT      N4     3 C15  C30  C26
CONECT      C30    4 N4   C29  H23  H24
CONECT      C29    4 C30  C28  H25  H26
CONECT      C26    4 N4   C27  H27  H28
CONECT      C27    4 C26  C28  H29  H30
CONECT      C28    4 C29  C27  C31  H31
CONECT      C31    4 C28  C32  C33  O3
CONECT      C32    4 C31  H32  H33  H34
CONECT      C33    4 C31  H35  H36  H37
CONECT      O3     2 C31  H38
CONECT      C1     3 C2   C6   H39
CONECT      C6     3 C1   C5   H40
CONECT      C5     3 C4   C6   N2
CONECT      N2     3 C5   C7   H22
CONECT      C7     3 N1   N2   N3
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   O1   C9
CONECT      O1     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H42
CONECT      C11    3 C10  C12  H43
CONECT      C12    3 C11  F1   C13
CONECT      F1     1 C12
CONECT      C13    3 C12  C14  H44
CONECT      C14    3 C9   C13  H45
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 N5
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C16
CONECT      H19    1 C3
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 O3
CONECT      H39    1 C1
CONECT      H40    1 C6
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H44    1 C13
CONECT      H45    1 C14
CONECT      H22    1 N2
END   
HET    0UV             86
HETNAM     0UV 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-
HETNAM   2 0UV 1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]
HETNAM   3 0UV -1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
FORMUL      0UV    C33 H44 F1 N5 O3

RESIDUE   0UW     19
CONECT      N3     3 C4   C2   H6
CONECT      C4     3 N3   C8   N5
CONECT      C8     3 C4   C13  C9
CONECT      C10    3 C9   C11  H1
CONECT      C13    3 C8   C12  H2
CONECT      O1     1 C2
CONECT      C2     3 N3   O1   N6
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   H7
CONECT      C9     3 C8   C10  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C13  C11  H5
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 N3
CONECT      H7     1 N6
END   
HET    0UW             19
HETNAM     0UW 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
FORMUL      0UW    C8 H7 N3 O1

RESIDUE   0UX     62
CONECT      N1     3 C1   C4   H1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   C8
CONECT      N2     2 C3   C4
CONECT      C4     3 N1   N2   N3
CONECT      N3     3 C4   H2   H3
CONECT      C5     3 C2   C6   H4
CONECT      C6     3 C5   C7   N5
CONECT      C7     3 C6   C8   N7
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   N4   H7   H8
CONECT      N4     3 C10  C11  H9
CONECT      C11    4 N4   C14  H11  H12
CONECT      N5     3 C6   C12  H13
CONECT      C12    3 N5   N6   N7
CONECT      N6     3 C12  C13  H14
CONECT      C13    4 N6   H15  H16  H17
CONECT      N7     2 C7   C12
CONECT      C14    4 C11  C15  C19  C21
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  C22  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  C20  H24
CONECT      C19    4 C14  C18  H25  H26
CONECT      C20    4 C18  C23  H27  H28
CONECT      C21    4 C14  C23  H29  H30
CONECT      C22    4 C16  C23  H31  H32
CONECT      C23    4 C20  C21  C22  H33
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N4
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N5
CONECT      H14    1 N6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
END   
HET    0UX             62
HETNAM     0UX 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.
HETNAM   2 0UX 1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imi
HETNAM   3 0UX dazo[4,5-g]quinazolin-8-one
FORMUL      0UX    C23 H31 N7 O1

RESIDUE   0UZ     21
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    C1   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C1   C5   H9
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 C2
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    0UZ             21
HETNAM     0UZ (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
FORMUL      0UZ    C8 H8 Cl1 N1 O3

RESIDUE   0V0     46
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O3   H2   H2A
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C23
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   C21
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     2 C8   C10
CONECT      C10    2 C9   C11
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C11  C19  H20
CONECT      C21    3 C6   C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C4   C22  C24
CONECT      C24    4 C23  N25  H24 H24A
CONECT      N25    4 C24 HN25 HN2A HN2B
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT     HN2B    1 N25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    0V0             46
HETNAM     0V0 (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}ph
HETNAM   2 0V0 enyl)methanaminium
FORMUL      0V0    C21 H21 N2 O2 1+

RESIDUE   0V1     17
CONECT      C1     4 C2   O1   H1   H2
CONECT      C2     4 C1   C3   O2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   O4   H6   H7
CONECT      O4     2 C4   H8
CONECT      O2     2 C2   H9
CONECT      O1     2 C1   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 O4
CONECT      H9     1 O2
CONECT      H10    1 O1
END   
HET    0V1             17
HETSYN     0V1 (S)-1,2,4-butanentriol
HETNAM     0V1 (2~{S})-butane-1,2,4-triol
FORMUL      0V1    C4 H10 O3

RESIDUE   0V2     76
CONECT      N1     2 C1   C42
CONECT      C1     3 N1   C2   C40
CONECT      C2     3 C1   C3   C26
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   N2   H4   H5
CONECT      N2     3 C4   C5   H6
CONECT      C5     4 N2   C6   H8   H9
CONECT      C6     4 C5   C7   C25  H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C24  H15  C10
CONECT      C24    4 C9   C25  H17  H18
CONECT      C25    4 C6   C24  H19  H20
CONECT      C26    3 C2   C27  N5
CONECT      C27    3 C26  N3   C30
CONECT      N3     3 C27  C28  H21
CONECT      C28    3 N3   N4   N5
CONECT      N4     3 C28  C29  H22
CONECT      C29    4 N4   H23  H24  H25
CONECT      N5     2 C26  C28
CONECT      C30    3 C27  C40  H27
CONECT      C40    3 C1   C30  C41
CONECT      C41    3 C40  O1   N6
CONECT      O1     1 C41
CONECT      N6     3 C41  C42 H351
CONECT      C42    3 N1   N6   N7
CONECT      N7     3 C42  H28  H29
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 N2
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 N3
CONECT      H22    1 N4
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H27    1 C30
CONECT      H28    1 N7
CONECT      H29    1 N7
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H30
CONECT      C17    3 C12  C16  H31
CONECT      H7     1 C13
CONECT      H16    1 C14
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C21  H32
CONECT      C21    3 C20  C22  H33
CONECT      C22    3 C21  C23  H34
CONECT      C23    3 C18  C22  H35
CONECT      H26    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C23
CONECT     H351    1 N6
END   
HET    0V2             76
HETNAM     0V2 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexy
HETNAM   2 0V2 l]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-im
HETNAM   3 0V2 idazo[4,5-g]quinazolin-8-one
FORMUL      0V2    C33 H35 N7 O1

RESIDUE   0V3     65
CONECT      N2     2 C1   C26
CONECT      C1     3 N2   C2   C8
CONECT      C2     3 C1   C3   C25
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N3   C7
CONECT      N3     3 C4   C5   H3
CONECT      C5     3 N3   N4   N5
CONECT      N4     3 C5   C6   H4
CONECT      C6     4 N4   H5   H6   H7
CONECT      N5     2 C5   C7
CONECT      C7     3 C4   N5   C8
CONECT      C8     3 C1   C7   C9
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   N6   H11  H12
CONECT      N6     3 C10  C11  H13
CONECT      C11    4 N6   C12  H15  H16
CONECT      C12    4 C11  C13  C24  H17
CONECT      C13    4 C12  C14  H18  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C15    4 C14  C16  C23  H22
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C23    4 C15  C24  H24  H25
CONECT      C24    4 C12  C23  H26  H27
CONECT      C25    3 C2   O1   N8
CONECT      O1     1 C25
CONECT      N8     3 C25  C26  H1
CONECT      C26    3 N2   N8   N9
CONECT      N9     3 C26  H28  H29
CONECT      H2     1 C3
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N6
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 N9
CONECT      H29    1 N9
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C18  N1   H8
CONECT      N1     2 C19  C21
CONECT      C21    3 N1   C22  H14
CONECT      C22    3 C21  C27  H23
CONECT      C27    3 C18  C22  H30
CONECT      H8     1 C19
CONECT      H14    1 C21
CONECT      H23    1 C22
CONECT      H30    1 C27
CONECT      H1     1 N8
END   
HET    0V3             65
HETNAM     0V3 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylet
HETNAM   2 0V3 hynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imi
HETNAM   3 0V3 dazo[4,5-g]quinazolin-8-one
FORMUL      0V3    C26 H30 N8 O1

RESIDUE   0V4     79
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAH
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    2 CAP  CBI
CONECT      CAB    4 CAC  CAI  CAQ  HAB
CONECT      CAC    4 CAB  CAD  CAM  HAC
CONECT      CAD    3 CAC  CAE  CAO
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    4 CAE  CAG  CAJ  CAW
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    4 O1   CAG  CAI  HAH
CONECT      CAI    4 CAB  CAH  OAR  HAI
CONECT      CAJ    4 CAF  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    3 CAG  CAK  CAT
CONECT      CAM    4 CAC  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAD  CAN  CAP  HAO
CONECT      CAP    4 OAA  CAO  HAP HAPA
CONECT      CAQ    4 CAB  HAQ HAQA HAQB
CONECT      OAR    2 CAI HOAR
CONECT      CAT    4 CAL  CAU  CAV  HAT
CONECT      CAU    4 CAT  HAU HAUA HAUB
CONECT      CAV    4 CAT  HAV HAVA HAVB
CONECT      CAW    4 CAF  HAW HAWA HAWB
CONECT      CBI    4 OAA  HBI HBIA HBIB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
END   
HET    0V4             79
HETSYN     0V4 16-O-Me-Fusicoccin H
HETNAM     0V4 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-
HETNAM   2 0V4 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d
HETNAM   3 0V4 ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucop
HETNAM   4 0V4 yranoside
FORMUL      0V4    C27 H44 O8

RESIDUE   0V5     17
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H3   H4   H5
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H6
CONECT      O3P    2 P    H7
CONECT      H1     1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
xxCONECT      H6     1 O2P
xxCONECT      H7     1 O3P
END   
HET    0V5             17
HETNAM     0V5 (2R)-2-(phosphonooxy)propanoic acid
FORMUL      0V5    C3 H7 O6 P1

RESIDUE   0V6     42
CONECT      C2     3 S1   C3   C11
CONECT      S1     2 C2   C5
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 S1   C4   C14
CONECT      C6     4 C7   C11  H2   H3
CONECT      C7     3 C6   N8   O21
CONECT      N8     3 C7   C9   C22
CONECT      C9     3 N8   N10  N20
CONECT      N10    3 C9   C11  H4
CONECT      C11    4 C2   C6   N10  C12
CONECT      C12    4 C11  H5   H6   H7
CONECT      CL     1 C3
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 C16  N18  H12
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H13
CONECT      N20    2 C9   H14
CONECT      O21    1 C7
CONECT      C22    4 N8   H15  H16  H17
CONECT      C23    2 C16  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 N20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    0V6             42
HETNAM     0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]t
HETNAM   2 0V6 hiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4
HETNAM   3 0V6 (1H)-one
FORMUL      0V6    C18 H17 Cl1 N4 O1 S1

RESIDUE   0V7     27
CONECT      OAC    2 SAO  H13
CONECT      SAO    4 OAC  OAA  OAB  CAJ
CONECT      OAA    1 SAO
CONECT      OAB    1 SAO
CONECT      CAJ    4 SAO  CAI  H1   H2
CONECT      CAI    4 CAJ  NAL  H3   H4
CONECT      NAL    3 CAI  CAK  H5
CONECT      CAK    4 NAL  CAN  H7   H8
CONECT      CAN    3 CAK  CAH  CAG
CONECT      CAH    3 CAN  CAM  H9
CONECT      CAM    3 CAH  FAD  CAF
CONECT      FAD    1 CAM
CONECT      CAF    3 CAM  CAE  H10
CONECT      CAE    3 CAF  CAG  H11
CONECT      CAG    3 CAN  CAE  H12
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 NAL
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAH
CONECT      H10    1 CAF
CONECT      H11    1 CAE
CONECT      H12    1 CAG
CONECT      H13    1 OAC
END   
HET    0V7             27
HETNAM     0V7 2-[(3-fluorobenzyl)amino]ethanesulfonic acid
FORMUL      0V7    C9 H12 F1 N1 O3 S1

RESIDUE   0V8     27
CONECT      CAE    3 CAF  CAG  H1
CONECT      CAF    3 CAE  CAM  H2
CONECT      CAG    3 CAE  CAN  H3
CONECT      CAH    3 CAM  CAN  H4
CONECT      CAI    4 CAJ  NAL  H5   H6
CONECT      CAJ    4 CAI  SAO  H7   H8
CONECT      CAK    4 CAN  NAL  H9   H10
CONECT      CAM    3 CAF  CAH  BR
CONECT      CAN    3 CAG  CAH  CAK
CONECT      NAL    3 CAI  CAK  H11
CONECT      OAA    2 SAO  H12
CONECT      OAB    1 SAO
CONECT      OAC    1 SAO
CONECT      SAO    4 CAJ  OAA  OAB  OAC
CONECT      BR     1 CAM
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 NAL
CONECT      H12    1 OAA
END   
HET    0V8             27
HETNAM     0V8 2-[(3-bromobenzyl)amino]ethanesulfonic acid
FORMUL      0V8    C9 H12 Br1 N1 O3 S1

RESIDUE   0V9    119
CONECT      C2     4 C1   C3   O2   H1
CONECT      C1     4 C2   O3P  H2   H3
CONECT      N      3 C5   H4   H5
CONECT      C3     4 C2   O3   H7   H8
CONECT      C4     4 C5   O4P  H9   H10
CONECT      C5     4 N    C4   H11  H12
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  C16  H21  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      C17    4 C16  C18  H25  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C18  C20  H28
CONECT      C20    4 C19  C21  H29  H30
CONECT      C21    4 C20  C22  H31  H32
CONECT      C22    4 C21  C23  H33  H34
CONECT      C23    4 C22  C24  H35  H36
CONECT      C24    4 C23  C25  H37  H38
CONECT      C25    4 C24  H39  H40  H41
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32  H42  H43
CONECT      C32    4 C31  C33  H44  H45
CONECT      C33    4 C32  C34  H46  H47
CONECT      C34    4 C33  C35  H48  H49
CONECT      C35    4 C34  C36  H50  H51
CONECT      C36    4 C35  C37  H52  H53
CONECT      C37    4 C36  C38  H54  H55
CONECT      C38    4 C37  C39  H56  H57
CONECT      C39    4 C38  C40  H58  H59
CONECT      C40    4 C39  C41  H60  H61
CONECT      C41    4 C40  C42  H62  H63
CONECT      C42    4 C41  C43  H64  H65
CONECT      C43    4 C42  C44  H66  H67
CONECT      C44    4 C43  C45  H68  H69
CONECT      C45    4 C44  H70  H71  H72
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O1P    2 P    H73
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 C31
CONECT      H43    1 C31
CONECT      H44    1 C32
CONECT      H45    1 C32
CONECT      H46    1 C33
CONECT      H47    1 C33
CONECT      H48    1 C34
CONECT      H49    1 C34
CONECT      H50    1 C35
CONECT      H51    1 C35
CONECT      H52    1 C36
CONECT      H53    1 C36
CONECT      H54    1 C37
CONECT      H55    1 C37
CONECT      H56    1 C38
CONECT      H57    1 C38
CONECT      H58    1 C39
CONECT      H59    1 C39
CONECT      H60    1 C40
CONECT      H61    1 C40
CONECT      H62    1 C41
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C42
CONECT      H66    1 C43
CONECT      H67    1 C43
CONECT      H68    1 C44
CONECT      H69    1 C44
CONECT      H70    1 C45
CONECT      H71    1 C45
CONECT      H72    1 C45
xxCONECT      H73    1 O1P
END   
HET    0V9            119
HETNAM     0V9 (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-
HETNAM   2 0V9 trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec
HETNAM   3 0V9 -9-enoate
FORMUL      0V9    C37 H72 N1 O8 P1

RESIDUE   0VA     49
CONECT      C01    3 C03  C07  H1
CONECT      C02    3 C04  C07  H2
CONECT      C03    3 C01  C11  H3
CONECT      C04    3 C02  C11  H4
CONECT      C05    3 C09  C12  H5
CONECT      C06    3 C09  C13  H6
CONECT      C07    3 C01  C02  C14
CONECT      C08    3 C14  C15  C16
CONECT      C09    3 C05  C06  C20
CONECT      C10    3 C12  C13  N23
CONECT      C11    3 C03  C04  O27
CONECT      C12    3 C05  C10  CL1
CONECT      C13    3 C06  C10  CL2
CONECT      C14    3 C07  C08  N21
CONECT      C15    3 C08  C18  S28
CONECT      C16    3 C08  N22  O26
CONECT      C17    3 N22  N24  N25
CONECT      C18    4 C15  H7   H8   H9
CONECT      C19    4 O27  H10  H11  H12
CONECT      C20    4 C09  N25  H13  H14
CONECT      N21    2 C14  S28
CONECT      N22    3 C16  C17  H15
CONECT      N23    3 C10  H16  H17
CONECT      N24    2 C17  H18
CONECT      N25    3 C17  C20  H19
CONECT      O26    1 C16
CONECT      O27    2 C11  C19
CONECT      S28    2 C15  N21
CONECT      CL1    1 C12
CONECT      CL2    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 N23
CONECT      H17    1 N23
CONECT      H18    1 N24
CONECT      H19    1 N25
END   
HET    0VA             49
HETNAM     0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-me
HETNAM   2 0VA thoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
FORMUL      0VA    C20 H19 Cl2 N5 O2 S1

RESIDUE   0VB     57
CONECT      C01    3 C03  C07  H1
CONECT      C02    3 C04  C07  H2
CONECT      C03    3 C01  C12  H3
CONECT      C04    3 C02  C12  H4
CONECT      C05    3 C09  C10  H5
CONECT      C06    3 C09  C13  H6
CONECT      C07    3 C01  C02  C14
CONECT      C08    3 C14  C15  C16
CONECT      C09    3 C05  C06  C23
CONECT      C10    3 C05  C11  C19
CONECT      C11    3 C10  C13  N27
CONECT      C12    3 C03  C04  O31
CONECT      C13    3 C06  C11  CL1
CONECT      C14    3 C07  C08  N24
CONECT      C15    3 C08  C20  S32
CONECT      C16    3 C08  N25  O29
CONECT      C17    3 C21  N27  O30
CONECT      C18    3 N25  N26  N28
CONECT      C19    4 C10  H7   H8   H9
CONECT      C20    4 C15  H10  H11  H12
CONECT      C21    4 C17  H13  H14  H15
CONECT      C22    4 O31  H16  H17  H18
CONECT      C23    4 C09  N28  H19  H20
CONECT      N24    2 C14  S32
CONECT      N25    3 C16  C18  H21
CONECT      N26    2 C18  H22
CONECT      N27    3 C11  C17  H23
CONECT      N28    3 C18  C23  H24
CONECT      O29    1 C16
CONECT      O30    1 C17
CONECT      O31    2 C12  C22
CONECT      S32    2 C15  N24
CONECT      CL1    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N25
CONECT      H22    1 N26
CONECT      H23    1 N27
CONECT      H24    1 N28
END   
HET    0VB             57
HETNAM     0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimi
HETNAM   2 0VB doyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbo
HETNAM   3 0VB xamide
FORMUL      0VB    C23 H24 Cl1 N5 O3 S1

RESIDUE   0VC     41
CONECT      C18    4 O17  H1   H2   H3
CONECT      O17    2 C18  C16
CONECT      C16    4 O17  C15  H4   H5
CONECT      C15    4 C16  C13  H6   H7
CONECT      C13    4 C15  C12  C14  H8
CONECT      C12    4 C13  C14  C6   H9
CONECT      C14    4 C13  C12  H10  H11
CONECT      C6     3 C12  C5   C1
CONECT      C5     3 C6   N4   H12
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H13
CONECT      C2     3 C3   C1   O7
CONECT      C1     3 C6   C2   H14
CONECT      O7     2 C2   C39
CONECT      C39    4 O7   C8   H15  H16
CONECT      C8     4 C39  C9   N11  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   N11  H20  H21
CONECT      N11    3 C8   C10  H22
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C5
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C39
CONECT      H16    1 C39
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 N11
END   
HET    0VC             41
HETNAM     0VC 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyet
HETNAM   2 0VC hyl)cyclopropyl]pyridine
FORMUL      0VC    C15 H22 N2 O2

RESIDUE   0VD     46
CONECT      C1     3 N1   C3   H1
CONECT      N1     3 C1   C2   H2
CONECT      C2     3 N1   N2   H3
CONECT      N2     2 C2   C3
CONECT      C12    3 C13  C11  H5
CONECT      C13    3 C12  C8   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C5     4 C4   C6   N3   H9
CONECT      C6     3 C5   C7   O1
CONECT      C8     3 C13  C9   C7
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C8   C10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C11    3 C12  C10  O2
CONECT      C19    3 C18  C20  H14
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C18  C16  H16
CONECT      C20    3 C19  C15  H17
CONECT      C16    3 C17  C15  H18
CONECT      C15    3 C20  C16  C14
CONECT      C14    4 C15  O2   H19  H20
CONECT      N3     3 C5   H21  H22
CONECT      C3     3 C1   N2   C4
CONECT      O1     1 C6
CONECT      O2     2 C11  C14
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N3
CONECT      H22    1 N3
END   
HET    0VD             46
HETNAM     0VD (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-y
HETNAM   2 0VD l)butan-2-one
FORMUL      0VD    C20 H21 N3 O2

RESIDUE   0VE     52
CONECT      N1     3 C2   C4   C10
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   N5   N9
CONECT      C4     3 N1   C6   C8
CONECT      N5     2 C3   C6
CONECT      C6     3 C4   N5   H1
CONECT      N7     2 C2   C11
CONECT      C8     3 C4   C13  C22
CONECT      N9     3 C3   C15  H2
CONECT      C10    3 N1   C11  H3
CONECT      C11    3 N7   C10  H4
CONECT      C12    3 N14  C16  C17
CONECT      C13    3 C8   C18  H5
CONECT      N14    3 C12  C25  C26
CONECT      C15    3 N9   C19  C20
CONECT      C16    3 C12  C19  H6
CONECT      C17    3 C12  C20  H7
CONECT      C18    3 C13  O21  C27
CONECT      C19    3 C15  C16  H8
CONECT      C20    3 C15  C17  H9
CONECT      O21    2 C18  H10
CONECT      C22    3 C8   C24  H11
CONECT      O23    2 C28  H12
CONECT      C24    3 C22  C27  H13
CONECT      C25    4 N14  C28  H14  H15
CONECT      C26    4 N14  C29  H16  H17
CONECT      C27    3 C18  C24  H18
CONECT      C28    4 O23  C25  H19  H20
CONECT      C29    4 C26  H21  H22  H23
CONECT      H1     1 C6
CONECT      H2     1 N9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 O21
CONECT      H11    1 C22
CONECT      H12    1 O23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    0VE             52
HETNAM     0VE 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imida
HETNAM   2 0VE zo[1,2-a]pyrazin-5-yl]phenol
FORMUL      0VE    C22 H23 N5 O2

RESIDUE   0VF     61
CONECT      C1     3 N2   N3   N7
CONECT      N2     2 C1   C4
CONECT      N3     2 C1   C5
CONECT      C4     3 N2   C6   N11
CONECT      C5     3 N3   C6   S9
CONECT      C6     3 C4   C5   N8
CONECT      N7     3 C1   C17  C21
CONECT      N8     2 C6   C12
CONECT      S9     2 C5   C12
CONECT      C10    3 N13  C18  O24
CONECT      N11    3 C4   C19  H1
CONECT      C12    3 N8   S9   H2
CONECT      N13    3 C10  C22  H3
CONECT      C14    3 C20  O25  O32
CONECT      C15    3 C16  C19  H4
CONECT      C16    3 C15  C23  O34
CONECT      C17    4 N7   C22  H5   H6
CONECT      C18    3 C10  C27  C28
CONECT      C19    3 N11  C15  C33
CONECT      C20    3 C14  C29  C30
CONECT      C21    4 N7   C26  H7   H8
CONECT      C22    4 N13  C17  C26  H9
CONECT      C23    3 C16  C31  O35
CONECT      O24    1 C10
CONECT      O25    1 C14
CONECT      C26    4 C21  C22  H10  H11
CONECT      C27    3 C18  C30  H12
CONECT      C28    3 C18  C29  H13
CONECT      C29    3 C20  C28  H14
CONECT      C30    3 C20  C27  H15
CONECT      C31    3 C23  C33  H16
CONECT      O32    2 C14  H17
CONECT      C33    3 C19  C31  H18
CONECT      O34    2 C16  C36
CONECT      O35    2 C23  C37
CONECT      C36    4 O34  H19  H20  H21
CONECT      C37    4 O35  H22  H23  H24
CONECT      H1     1 N11
CONECT      H2     1 C12
CONECT      H3     1 N13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 O32
CONECT      H18    1 C33
CONECT      H19    1 C36
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C37
END   
HET    0VF             61
HETNAM     0VF 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo
HETNAM   2 0VF [5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic
HETNAM   3 0VF  acid
FORMUL      0VF    C25 H24 N6 O5 S1

RESIDUE   0VG     50
CONECT      C1     3 N2   C3   N10
CONECT      N2     3 C1   N4   C13
CONECT      C3     3 C1   C5   N11
CONECT      N4     2 N2   C6
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 N4   C5   C15
CONECT      N7     2 C8   C12
CONECT      C8     3 N7   N9   C18
CONECT      N9     3 C8   C16  C17
CONECT      N10    2 C1   C14
CONECT      N11    3 C3   C12  H2
CONECT      C12    3 N7   N11  C19
CONECT      C13    3 N2   C14  H3
CONECT      C14    3 N10  C13  H4
CONECT      C15    3 C6   C23  C24
CONECT      C16    4 N9   C22  C25  H5
CONECT      C17    4 N9   C21  H6   H7
CONECT      C18    3 C8   C20  H8
CONECT      C19    3 C12  C20  H9
CONECT      C20    3 C18  C19  H10
CONECT      C21    4 C17  C22  H11  H12
CONECT      C22    4 C16  C21  H13  H14
CONECT      C23    3 C15  C26  H15
CONECT      C24    3 C15  C27  H16
CONECT      C25    4 C16  H17  H18  H19
CONECT      C26    3 C23  C28  H20
CONECT      C27    3 C24  C28  H21
CONECT      C28    3 C26  C27  H22
CONECT      H1     1 C5
CONECT      H2     1 N11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
END   
HET    0VG             50
HETNAM     0VG N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phen
HETNAM   2 0VG ylimidazo[1,2-b]pyridazin-8-amine
FORMUL      0VG    C22 H22 N6

RESIDUE   0VH     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   C9   H4
CONECT      C8     4 C4   C26  H5   H6
CONECT      C9     3 N7   C10  C14
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  N12  N18
CONECT      N12    2 C11  N13
CONECT      N13    2 N12  C14
CONECT      C14    3 C9   N13  C15
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  H8   H9
CONECT      N18    3 C11  C19  H10
CONECT      C19    4 N18  C20  C24  H11
CONECT      C20    4 C19  C21  N25  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C23  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C24    4 C19  C23  H19  H20
CONECT      N25    3 C20  H21  H22
CONECT      C26    4 C8   H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H10    1 N18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N25
CONECT      H22    1 N25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
END   
HET    0VH             51
HETNAM     0VH 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin
HETNAM   2 0VH -2-yl)amino]pyridazine-3-carboxamide
FORMUL      0VH    C18 H25 N7 O1

RESIDUE   0VJ     36
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C04  C08  O03
CONECT      C08    3 C07  C09  O
CONECT      C09    3 C08  C10  C11
CONECT      C10    3 C05  C09  O02
CONECT      C11    4 C09  C12  H5   H6
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  O01
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      O01    2 C15  C
CONECT      O02    1 C10
CONECT      O03    1 C07
CONECT      O      2 C08  H11
CONECT      C      4 O01  H12  H13  H14
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 O
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    0VJ             36
HETNAM     0VJ 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
FORMUL      0VJ    C18 H14 O4

RESIDUE   0VK     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C48    4 C3   O49  H4   H5
CONECT      O49    2 C48  H6
CONECT      C52    4 C2   O53  H7   H8
CONECT      O53    2 C52  H9
CONECT      C10    4 C5   O1   H10  H11
CONECT      O1     2 C10  C14
CONECT      C14    3 O1   C17  C21
CONECT      C17    3 C14  C18  H12
CONECT      C18    3 C17  C19  C7
CONECT      C19    3 C18  C20  C8
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C14  C20  H14
CONECT      C8     4 C19  H15  H16  H17
CONECT      C7     3 C18  C9   C11
CONECT      C9     3 C7   C13  H18
CONECT      C11    3 C7   C12  C15
CONECT      C12    3 C11  C16  H19
CONECT      C13    3 C9   C16  H20
CONECT      C16    3 C12  C13  C24
CONECT      C15    4 C11  C22  H21  H22
CONECT      C22    4 C15  C23  H23  H24
CONECT      C24    4 C16  C25  C26  O2
CONECT      C25    4 C24  C29  H25  H26
CONECT      C26    4 C24  C28  H27  H28
CONECT      O2     2 C24  H29
CONECT      C28    4 C26  H30  H31  H32
CONECT      C29    4 C25  H33  H34  H35
CONECT      C23    4 C22  H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C48
CONECT      H5     1 C48
CONECT      H6     1 O49
CONECT      H7     1 C52
CONECT      H8     1 C52
CONECT      H9     1 O53
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 O2
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
END   
HET    0VK             72
HETNAM     0VK 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-p
HETNAM   2 0VK ropylbiphenyl-4-yl)pentan-3-ol
FORMUL      0VK    C30 H38 O4

RESIDUE   0VL     58
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C12  N1
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     3 N1   O1   O2
CONECT      N5     2 C19  C20
CONECT      C6     3 C7   C11  C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C14    3 C13  N4   O3
CONECT      C15    4 C16  N4   H11  H12
CONECT      C18    3 C19  C17  H13
CONECT      C19    3 N5   C18  H14
CONECT      C20    3 N5   C21  H15
CONECT      C21    3 C20  C17  H16
CONECT      C22    3 C23  C13  O4
CONECT      C23    3 C22  N2   O5
CONECT      C11    3 C6   C10  H18
CONECT      C12    3 C2   N2   N3
CONECT      C13    3 C14  C22  N3
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    3 C18  C21  C16
CONECT      C5     4 C6   O1   H21  H22
CONECT      N1     3 C2   C4   H23
CONECT      N2     3 C23  C12  H17
CONECT      N3     2 C12  C13
CONECT      N4     3 C14  C15  H24
CONECT      O1     2 C4   C5
CONECT      O2     1 C4
CONECT      O3     1 C14
CONECT      O4     2 C22  H25
CONECT      O5     1 C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H18    1 C11
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 N1
CONECT      H24    1 N4
CONECT      H25    1 O4
CONECT      H17    1 N2
END   
HET    0VL             58
HETNAM     0VL benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)eth
HETNAM   2 0VL yl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}car
HETNAM   3 0VL bamate
FORMUL      0VL    C23 H25 N5 O5

RESIDUE   0VM     41
CONECT      C8     3 C9   C14  C7
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C10  C13  N4
CONECT      C13    3 C11  C14  H2
CONECT      C14    3 C8   C13  H3
CONECT      N3     3 C10  C12  H4
CONECT      C12    3 N3   N4   N1
CONECT      N4     2 C11  C12
CONECT      C15    3 C16  C20  O1
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  N1
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C15  C19  H9
CONECT      N1     3 C12  C18  H10
CONECT      C7     2 C8   N2
CONECT      N2     1 C7
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   N5   O1
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H13
CONECT      O1     2 C15  C4
CONECT      C5     4 C3   F1   F3   F2
CONECT      F1     1 C5
CONECT      F3     1 C5
CONECT      F2     1 C5
CONECT      H1     1 C9
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 N3
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C6
END   
HET    0VM             41
HETNAM     0VM 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amin
HETNAM   2 0VM o]-1H-benzimidazole-6-carbonitrile
FORMUL      0VM    C20 H12 F3 N5 O1

RESIDUE   0VN     40
CONECT      C4     3 C5   C10  C7
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C8   N3
CONECT      C8     3 C6   C9   N4
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C4   C9   H3
CONECT      N3     3 C6   C11  H4
CONECT      C11    3 N3   N4   N1
CONECT      N4     2 C8   C11
CONECT      N1     3 C11  C15  H6
CONECT      C7     2 C4   N2
CONECT      N2     1 C7
CONECT      C12    3 C13  C17  C18
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      C18    4 C12  C1   C2   C3
CONECT      C1     4 C18  H11  H12  H13
CONECT      C2     4 C18  H14  H15  H16
CONECT      C3     4 C18  H17  H18  H19
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 N3
CONECT      H6     1 N1
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C3
END   
HET    0VN             40
HETNAM     0VN 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbon
HETNAM   2 0VN itrile
FORMUL      0VN    C18 H18 N4

RESIDUE   0VO     64
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C10  C4
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C9   C11  C18
CONECT      C9     4 C7   C8   H4   H5
CONECT      C10    4 C5   O1   H6   H7
CONECT      C11    3 C7   C12  H8
CONECT      C12    3 C11  C16  H10
CONECT      C16    3 C12  C24  H12
CONECT      C18    3 C7   C19  C17
CONECT      C19    3 C18  C20  H14
CONECT      C24    4 C16  C25  C26  O2
CONECT      C25    4 C24  C29  H15  H16
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C5   C3   H17
CONECT      C48    4 C3   O49  H18  H19
CONECT      O49    2 C48  H20
CONECT      C52    4 C2   O53  H21  H22
CONECT      O53    2 C52  H23
CONECT      O1     2 C10  C14
CONECT      C14    3 O1   C17  C21
CONECT      C17    3 C18  C14  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C14  C20  H26
CONECT      C26    4 C24  C28  H27  H28
CONECT      O2     2 C24  H29
CONECT      C28    4 C26  H30  H31  H32
CONECT      C29    4 C25  H33  H34  H35
CONECT      C8     4 C9   H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H10    1 C12
CONECT      H12    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C4
CONECT      H18    1 C48
CONECT      H19    1 C48
CONECT      H20    1 O49
CONECT      H21    1 C52
CONECT      H22    1 C52
CONECT      H23    1 O53
CONECT      H24    1 C17
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 O2
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      H38    1 C8
END   
HET    0VO             64
HETNAM     0VO (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)
HETNAM   2 0VO -3-ethylnona-4,6-dien-3-ol
FORMUL      0VO    C26 H34 O4

RESIDUE   0VP     75
CONECT      O1     2 C10  C14
CONECT      O2     2 C24  H1
CONECT      C9     3 C13  C7   H2
CONECT      C10    4 O1   C5   H3   H4
CONECT      C11    3 C12  C15  C7
CONECT      C12    3 C11  C16  H5
CONECT      C13    3 C9   C16  H6
CONECT      C14    3 O1   C17  C21
CONECT      C15    4 C11  C22  H7   H8
CONECT      C16    3 C12  C13  C24
CONECT      C17    3 C14  C18  H9
CONECT      C18    3 C17  C19  C7
CONECT      C19    3 C18  C20  C8
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C14  C20  H11
CONECT      C22    4 C15  C23  H12  H13
CONECT      C23    4 C22  H14  H15  H16
CONECT      C24    4 O2   C16  C25  C26
CONECT      C25    4 C24  C29  H17  H18
CONECT      C26    4 C24  C28  H19  H20
CONECT      C27    4 C8   H21  H22  H23
CONECT      C28    4 C26  H24  H25  H26
CONECT      C29    4 C25  H27  H28  H29
CONECT      C1     3 C2   C6   H30
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H31
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C1   C5   H32
CONECT      C48    4 C3   O49  H33  H34
CONECT      O49    2 C48  H35
CONECT      C52    4 C2   O53  H36  H37
CONECT      O53    2 C52  H38
CONECT      C8     4 C19  C27  H39  H40
CONECT      C7     3 C9   C11  C18
CONECT      H1     1 O2
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C1
CONECT      H31    1 C4
CONECT      H32    1 C6
CONECT      H33    1 C48
CONECT      H34    1 C48
CONECT      H35    1 O49
CONECT      H36    1 C52
CONECT      H37    1 C52
CONECT      H38    1 O53
CONECT      H39    1 C8
CONECT      H40    1 C8
END   
HET    0VP             75
HETNAM     0VP 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-pr
HETNAM   2 0VP opylbiphenyl-4-yl)pentan-3-ol
FORMUL      0VP    C31 H40 O4

RESIDUE   0VQ     60
CONECT      C10    4 C5   C11  H1   H2
CONECT      C1     3 C2   C6   H3
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C10  C4   C6
CONECT      C26    3 C27  C34  C18
CONECT      C27    4 C26  C28  H6   H7
CONECT      C28    4 C27  H8   H9   H10
CONECT      C34    3 C26  C35  H11
CONECT      C35    3 C34  C37  H12
CONECT      C37    3 C35  C38  H13
CONECT      C38    4 C37  O39  C40  C44
CONECT      O39    2 C38  H14
CONECT      C40    4 C38  F41  F42  F43
CONECT      F41    1 C40
CONECT      F42    1 C40
CONECT      F43    1 C40
CONECT      C44    4 C38  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      C14    3 C17  C21  C11
CONECT      C17    3 C14  C18  H15
CONECT      C18    3 C26  C17  C19
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C14  C20  H18
CONECT      C11    4 C10  C14  H19  H20
CONECT      C48    4 C3   O49  H21  H22
CONECT      O49    2 C48  H23
CONECT      C52    4 C2   O53  H24  H25
CONECT      O53    2 C52  H26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C34
CONECT      H12    1 C35
CONECT      H13    1 C37
CONECT      H14    1 O39
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C48
CONECT      H22    1 C48
CONECT      H23    1 O49
CONECT      H24    1 C52
CONECT      H25    1 C52
CONECT      H26    1 O53
END   
HET    0VQ             60
HETNAM     0VQ (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phe
HETNAM   2 0VQ nyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2
HETNAM   3 0VQ -ol
FORMUL      0VQ    C25 H26 F6 O3

RESIDUE   0VR     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H1
CONECT      O3P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 C2'  NH   H11  H12
CONECT      NH     3 C1'  C2   H13
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 NH   C1   C3
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C1   C5   H17
CONECT      C7     3 C1   O71  O72
CONECT      O71    2 C7   H18
CONECT      O72    1 C7
xxCONECT      H1     1 O2P
xxCONECT      H2     1 O3P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H13    1 NH
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 O71
END   
HET    0VR             41
HETSYN     0VR 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribi
HETSYN   2 0VR tol
HETNAM     0VR 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphat
HETNAM   2 0VR e
FORMUL      0VR    C12 H18 N1 O9 P1

RESIDUE   0VS     56
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    3 C14  O16  O17
CONECT      C20    3 C09  N21  O26
CONECT      C22    4 N21  C23  H3   H4
CONECT      C28    4 C27  H5   H6   H7
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C27
CONECT      C03    3 C02  C04  C33
CONECT      C04    3 C03  C05  C30
CONECT      C05    3 C04  C06  O29
CONECT      C06    3 C05  S07  C27
CONECT      S07    2 C06  C08
CONECT      C08    4 S07  C09  H8   H9
CONECT      C09    4 C20  C08  N10  H10
CONECT      N10    3 C09  C11  H11
CONECT      C11    3 N10  C12  O19
CONECT      C12    4 C13  C11  H12  H13
CONECT      C14    4 C13  C15  N18  H14
CONECT      O16    2 C15  H15
CONECT      O17    1 C15
CONECT      N18    3 C14  H16  H17
CONECT      O19    1 C11
CONECT      N21    3 C20  C22  H19
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H20
CONECT      O25    1 C23
CONECT      O26    1 C20
CONECT      C27    3 C28  C02  C06
CONECT      O29    1 C05
CONECT      C30    3 C04  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C03  C32  H24
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 O16
CONECT      H16    1 N18
CONECT      H17    1 N18
CONECT      H19    1 N21
CONECT      H20    1 O24
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C33
END   
HET    0VS             56
HETNAM     0VS L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronapht
HETNAM   2 0VS halen-2-yl)-L-cysteinylglycine
FORMUL      0VS    C21 H23 N3 O8 S1

RESIDUE   0VT     23
CONECT      C4     4 C5   C3   H42  H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C8   O9
CONECT      C7     4 C2   H73  H72  H71
CONECT      C8     4 C6   H83  H82  H81
CONECT      C1     4 C2   H11  H13  H12
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H31
CONECT      O9     1 C6
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H11    1 C1
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
END   
HET    0VT             23
HETSYN     0VT 6-methyl-5-hepten-2-one
HETNAM     0VT 6-methylhept-5-en-2-one
FORMUL      0VT    C8 H14 O1

RESIDUE   0VU     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   N1   O1
CONECT      N1     3 C7   C8   C12
CONECT      N2     2 C15  C16
CONECT      N3     2 C13  C16
CONECT      N4     3 C16  C17  H5
CONECT      C8     4 N1   C9   H6   H7
CONECT      O1     1 C7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 N1   C11  H14  H15
CONECT      C13    3 C3   N3   C14
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 N2   C14  H17
CONECT      C16    3 N2   N3   N4
CONECT      C17    3 N4   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S1
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C17  C21  H21
CONECT      S1     4 C20  O2   O3   N5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N5     3 S1   H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 N4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 N5
CONECT      H23    1 N5
END   
HET    0VU             54
HETNAM     0VU 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}
HETNAM   2 0VU amino)benzenesulfonamide
FORMUL      0VU    C22 H23 N5 O3 S1

RESIDUE   0VV     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   H4   H5
CONECT      C10    3 N7   N9   N11
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C10  C4   H7
CONECT      N9     3 C8   C10  H11
CONECT      N11    2 C10  S12
CONECT      S12    4 N11  N13  O14  O15
CONECT      N13    3 S12  H9   H10
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H9     1 N13
CONECT      H10    1 N13
CONECT      H11    1 N9
END   
HET    0VV             25
HETNAM     0VV N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric di
HETNAM   2 0VV amide
FORMUL      0VV    C8 H10 N4 O2 S1

RESIDUE   0VW     21
CONECT      C1     3 N2   N3   N7
CONECT      N2     2 C1   S8
CONECT      N3     3 C1   C4   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   N7   H6   H7
CONECT      N7     3 C1   C6   H8
CONECT      S8     4 N2   N9   O10  O11
CONECT      N9     3 S8   H9   H10
CONECT      O10    1 S8
CONECT      O11    1 S8
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N7
CONECT      H9     1 N9
CONECT      H10    1 N9
CONECT      H1     1 N3
END   
HET    0VW             21
HETNAM     0VW N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide
FORMUL      0VW    C4 H10 N4 O2 S1

RESIDUE   0VX     17
CONECT      C2     3 O4   N1   N3
CONECT      O4     2 C2   C6
CONECT      N1     3 C2   C5   H1
CONECT      N3     2 C2   S7
CONECT      C5     4 N1   C6   H2   H3
CONECT      C6     4 O4   C5   H4   H5
CONECT      S7     4 N3   N8   O9   O10
CONECT      N8     3 S7   H6   H7
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N8
CONECT      H7     1 N8
END   
HET    0VX             17
HETNAM     0VX N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
FORMUL      0VX    C3 H7 N3 O3 S1

RESIDUE   0VY     24
CONECT      C2     3 N1   N3   N4
CONECT      C7     4 C8   C6   H1   H9
CONECT      C8     4 C7   N1   H2   H10
CONECT      N1     3 C2   C8   C5
CONECT      N3     2 C2   S9
CONECT      N4     3 C2   H4   H3
CONECT      C5     4 N1   C6   H5   H11
CONECT      C6     4 C7   C5   H6   H12
CONECT      S9     4 N3   N10  O11  O12
CONECT      N10    3 S9   H7   H8
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N10
CONECT      H8     1 N10
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H3     1 N4
CONECT      H11    1 C5
CONECT      H12    1 C6
END   
HET    0VY             24
HETNAM     0VY N'-sulfamoylpyrrolidine-1-carboximidamide
FORMUL      0VY    C5 H12 N4 O2 S1

RESIDUE   0VZ     26
CONECT      C2     3 S1   N3   N4
CONECT      C11    3 C5   O12  O13
CONECT      C14    4 C15  O13  H1   H2
CONECT      C15    4 C14  H3   H4   H5
CONECT      S1     2 C2   C6
CONECT      N3     2 C2   S7
CONECT      N4     3 C2   C5   H6
CONECT      C5     4 C11  N4   C6   H7
CONECT      C6     4 S1   C5   H8   H9
CONECT      S7     4 N3   N8   O9   O10
CONECT      N8     3 S7   H10  H11
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 N4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N8
CONECT      H11    1 N8
END   
HET    0VZ             26
HETNAM     0VZ ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-car
HETNAM   2 0VZ boxylate
FORMUL      0VZ    C6 H11 N3 O4 S2

RESIDUE   0W0     69
CONECT      C      3 CA   O    H1
CONECT      CA     4 C    N    C23  H2
CONECT      N      3 CA   C24  H3
CONECT      O      1 C
CONECT      C2     3 C1   C3   H4
CONECT      C21    3 C35  S20  H5
CONECT      C1     3 C2   C6   N5
CONECT      C35    3 C21  C26  N18
CONECT      C3     3 C2   C14  O4
CONECT      C19    3 N18  N36  S20
CONECT      C11    3 C6   C10  H6
CONECT      C8     3 C9   N7   H7
CONECT      C6     3 C1   C11  N7
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C11  C9   O12
CONECT      C26    3 C35  C24  N27
CONECT      C14    3 C3   N15  O16
CONECT      C24    3 N    C26  O25
CONECT      C30    3 C29  O34  O33
CONECT      C31    4 C29  H8   H9   H10
CONECT      C32    4 C29  H11  H12  H13
CONECT      C37    4 C23  N15  H14  H15
CONECT      C23    4 CA   C37  N22  H16
CONECT      C29    4 C30  C31  C32  O28
CONECT      N5     2 C1   O4
CONECT      N18    2 C35  C19
CONECT      N27    2 C26  O28
CONECT      N7     3 C8   C6   O17
CONECT      N36    3 C19  H17  H18
CONECT      N15    3 C14  C37  H19
CONECT      N22    3 C23  S38  H20
CONECT      O34    2 C30  H21
CONECT      O41    2 S38  H24
CONECT      O12    1 C10
CONECT      O16    1 C14
CONECT      O25    1 C24
CONECT      O33    1 C30
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O4     2 C3   N5
CONECT      O13    2 C9   H22
CONECT      O17    2 N7   H23
CONECT      O28    2 C29  N27
CONECT      S20    2 C21  C19
CONECT      S38    4 N22  O41  O39  O40
CONECT      H1     1 C
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 C2
CONECT      H5     1 C21
CONECT      H6     1 C11
CONECT      H7     1 C8
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C23
CONECT      H17    1 N36
CONECT      H18    1 N36
CONECT      H19    1 N15
CONECT      H20    1 N22
CONECT      H21    1 O34
CONECT      H22    1 O13
CONECT      H23    1 O17
CONECT      H24    1 O41
END   
HET    0W0             69
HETNAM     0W0 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihyd
HETNAM   2 0W0 roxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-
HETNAM   3 0W0 formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2
HETNAM   4 0W0 ,6,9-triazadodec-8-en-12-oic acid
FORMUL      0W0    C22 H24 N8 O13 S2

RESIDUE   0W1     21
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  OAD  CAJ
CONECT      OAD    2 CAH  H1
CONECT      CAJ    3 CAH  CAE  SAG
CONECT      CAE    3 CAJ  CAK  H2
CONECT      SAG    2 CAJ  CAL
CONECT      CAL    3 SAG  CAK  NAM
CONECT      CAK    3 CAE  CAL  CAI
CONECT      CAI    3 CAK  CAA  NAF
CONECT      CAA    4 CAI  H3   H4   H5
CONECT      NAF    2 CAI  NAM
CONECT      NAM    3 CAL  NAF  CAB
CONECT      CAB    4 NAM  H6   H7   H8
CONECT      H1     1 OAD
CONECT      H2     1 CAE
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
END   
HET    0W1             21
HETNAM     0W1 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
FORMUL      0W1    C8 H8 N2 O2 S1

RESIDUE   0W2     71
CONECT      C5     4 N3   C4   C66  H1
CONECT      C6     3 N3   N4   O1
CONECT      N1     3 C11  N2   C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      N3     3 C5   C6   H4
CONECT      C4     3 C5   O2   N2
CONECT      C11    3 N1   C12  C16
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C31    4 N4   C36  C32  H9
CONECT      N4     3 C6   C31  H10
CONECT      O1     1 C6
CONECT      C66    4 C5   H11  H12  H13
CONECT      O2     1 C4
CONECT      N2     3 N1   C4   C3
CONECT      F1     1 C12
CONECT      C1     4 N1   C2   C21  H14
CONECT      C21    3 C1   C26  C22
CONECT      C26    3 C21  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C24    3 C25  C23  H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C21  C23  CL1
CONECT      CL1    1 C22
CONECT      C3     4 C2   N2   H19  H20
CONECT      C36    4 C31  C37  C35  H21
CONECT      C37    4 C36  C38  H22  H23
CONECT      C38    4 C37  C40  C39  H24
CONECT      C40    4 C38  C32  H25  H26
CONECT      C32    4 C31  C40  C33  H27
CONECT      C33    4 C32  C34  H28  H29
CONECT      C34    4 C33  C39  C35  H30
CONECT      C39    4 C38  C34  H31  H32
CONECT      C35    4 C36  C34  H33  H34
CONECT      H1     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C31
CONECT      H10    1 N4
CONECT      H11    1 C66
CONECT      H12    1 C66
CONECT      H13    1 C66
CONECT      H14    1 C1
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 C40
CONECT      H26    1 C40
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C35
CONECT      H34    1 C35
END   
HET    0W2             71
HETNAM     0W2 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)py
HETNAM   2 0W2 razolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tric
HETNAM   3 0W2 yclo[3.3.1.1~3,7~]dec-2-yl]urea
FORMUL      0W2    C29 H34 Cl1 F1 N4 O2

RESIDUE   0W3    122
CONECT      O0     2 C2   C4
CONECT      O1     2 C3   C5
CONECT      C2     4 O0   C3   C6   H2
CONECT      O2     2 C11  HO2
CONECT      C3     4 O1   C2   C7   C10
CONECT      O3     2 C14  HO3
CONECT      C4     4 O0   C8   C11  C13
CONECT      O4     2 C17  HO4
CONECT      C5     4 O1   C9   C12  H5
CONECT      O5     1 C26
CONECT      C6     4 C2   C8   H6   H6A
CONECT      O6     1 C27
CONECT      C7     4 C3   C9   H7   H7A
CONECT      O7     1 C42
CONECT      C8     4 C4   C6   H8   H8A
CONECT      O8     2 C42  HO8
CONECT      C9     4 C5   C7   H9   H9A
CONECT      C10    4 C3   H10 H10A H10B
CONECT      C11    4 O2   C4   C15  H11
CONECT      C12    4 C5   C14  H12 H12A
CONECT      C13    4 C4   H13 H13A H13B
CONECT      C14    4 O3   C12  C16  H14
CONECT      C15    4 C11  H15 H15A H15B
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 O4   C16  C19  H17
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C17  C20  C21  H19
CONECT      C20    3 C19  C22  H20
CONECT      C21    4 C19  H21 H21A H21B
CONECT      C22    3 C20  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C28  C33  H24
CONECT      C25    4 C26  C28  C34  H25
CONECT      C26    3 O5   C25  C30
CONECT      C27    3 O6   C29  C30
CONECT      C28    4 C24  C25  H28 H28A
CONECT      C29    4 C27  C31  C36  H29
CONECT      C30    4 C26  C27  H30 H30A
CONECT      C31    4 C29  C32  H31 H31A
CONECT      C32    4 C31  C35  C38  H32
CONECT      C33    4 C24  H33 H33A H33B
CONECT      C34    4 C25  H34 H34A H34B
CONECT      C35    4 C32  C37  H35 H35A
CONECT      C36    4 C29  H36 H36A H36B
CONECT      C37    4 C35  C39  C40  H37
CONECT      C38    4 C32  H38 H38A H38B
CONECT      C39    4 C37  C41  H39 H39A
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C41    4 C39  C42  H41 H41A
CONECT      C42    3 O7   O8   C41
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
END   
HET    0W3            122
HETSYN     0W3 Ionomycin
HETNAM     0W3 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-
HETNAM   2 0W3 22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimet
HETNAM   3 0W3 hyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-hepta
HETNAM   4 0W3 methyl-9,11-dioxodocos-16-enoic acid
FORMUL      0W3    C41 H72 O9

RESIDUE   0W4     42
CONECT      C19    4 C20  N9   H1   H2
CONECT      C20    3 C19  C21  C25
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C7   C3
CONECT      C7     3 C2   N9   O8
CONECT      C6     3 N1   C5   H3
CONECT      C5     3 C6   N4   H4
CONECT      C3     3 C2   N10  N4
CONECT      C11    4 C12  N10  H5   H6
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H7
CONECT      C16    3 C17  C15  H8
CONECT      C15    3 C16  C14  H9
CONECT      C14    3 C15  C13  H10
CONECT      C13    3 C12  C14  CL1
CONECT      C21    3 C20  C22  CL2
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C20  C24  H14
CONECT      N10    3 C3   C11  H15
CONECT      N4     2 C5   C3
CONECT      N9     3 C19  C7   H16
CONECT      O8     1 C7
CONECT      CL1    1 C13
CONECT      CL2    1 C21
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C17
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 N10
CONECT      H16    1 N9
END   
HET    0W4             42
HETNAM     0W4 ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methyl
HETNAM   2 0W4 amino]pyrazine-2-carboxamide
FORMUL      0W4    C19 H16 Cl2 N4 O1

RESIDUE   0W5     37
CONECT      O1     1 C2
CONECT      C2     3 O1   C27  OXT
CONECT      C27    3 C2   C28  H28
CONECT      C28    3 C27  C29  H29
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C31  H31
CONECT      C31    4 C30  C32  H32  H33
CONECT      C32    4 C31  C33  H34  H35
CONECT      C33    4 C32  C34  H36  H37
CONECT      C34    4 C33  C35  H38  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  C38  H42
CONECT      C37    4 C36  H43  H44  H45
CONECT      C38    4 C36  H46  H47  H48
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      OXT    2 C2   HXT
CONECT      HXT    1 OXT
END   
HET    0W5             37
HETNAM     0W5 (2E,4E)-11-methyldodeca-2,4-dienoic acid
FORMUL      0W5    C13 H22 O2

RESIDUE   0W6     19
CONECT      N14    3 C15  H10  H2
CONECT      C15    4 N14  C16  C17  H11
CONECT      C16    4 C15  H12  H13  H14
CONECT      C17    4 C15  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    3 C18  O20  OXT
CONECT      O20    1 C19
CONECT      H10    1 N14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      OXT    2 C19  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N14
END   
HET    0W6             19
HETSYN     0W6 (2E,4S)-4-aminopent-2-enoic acid, Bound form
HETNAM     0W6 (4S)-4-aminopentanoic acid
FORMUL      0W6    C5 H11 N1 O2

RESIDUE   0W7     41
CONECT      O17    1 C14
CONECT      C14    3 O17  N15  C13
CONECT      N15    3 C14  C16  H1
CONECT      C16    3 N15  C19  C23
CONECT      C19    3 C16  C20  H2
CONECT      C20    3 C19  C21  H3
CONECT      C23    3 C16  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C20  C22  H6
CONECT      C13    4 C14  C2   H7   H8
CONECT      C2     3 C13  N3   N1
CONECT      N3     3 C2   C4   H9
CONECT      C4     3 N3   O18  C5
CONECT      O18    1 C4
CONECT      C5     3 C4   C6   H10
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N7
CONECT      N7     3 C6   C8   C12
CONECT      C8     4 N7   C9   H11  H12
CONECT      C12    4 N7   C11  H13  H14
CONECT      C11    4 C12  O10  H15  H16
CONECT      O10    2 C11  C9
CONECT      C9     4 C8   O10  H17  H18
CONECT      H1     1 N15
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N3
CONECT      H10    1 C5
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C9
END   
HET    0W7             41
HETNAM     0W7 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-
HETNAM   2 0W7 N-phenylacetamide
FORMUL      0W7    C16 H18 N4 O3

RESIDUE   0W8     22
CONECT      O      1 C8
CONECT      C8     3 O    N    N1
CONECT      N      3 C8   C1   C2
CONECT      C1     4 N    C    H3   H4
CONECT      C      4 C1   H2   H    H1
CONECT      N1     3 C8   C7   H9
CONECT      C7     3 N1   C2   C6
CONECT      C2     3 N    C7   C3
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C2   C4   H8
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H9     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C3
END   
HET    0W8             22
HETNAM     0W8 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
FORMUL      0W8    C9 H10 N2 O1

RESIDUE   0WA     30
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C7   F6
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C2   N9
CONECT      C10    3 N9   N11  S14
CONECT      C13    3 C12  S14  H3
CONECT      C15    3 C20  C12  C16
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C15  C19  H5
CONECT      O1     2 C2   H6
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H7
CONECT      F6     1 C5
CONECT      N9     3 C8   C10  H8
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  C15  N11
CONECT      S14    2 C10  C13
CONECT      C16    3 C15  C17  H9
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  H10
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 O1
CONECT      H7     1 C3
CONECT      H8     1 N9
CONECT      H9     1 C16
CONECT      H10    1 C19
END   
HET    0WA             30
HETNAM     0WA 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}ph
HETNAM   2 0WA enol
FORMUL      0WA    C14 H10 F1 N3 O1 S1

RESIDUE   0WB     32
CONECT      C7     3 C5   C8   H1
CONECT      C2     3 O1   C3   C8
CONECT      C10    3 N9   N11  S14
CONECT      C4     3 C3   C5   H2
CONECT      O1     2 C2   H3
CONECT      C3     3 C2   C4   H4
CONECT      C5     3 C7   C4   F6
CONECT      F6     1 C5
CONECT      C8     3 C7   C2   N9
CONECT      N9     3 C10  C8   H5
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C15
CONECT      C13    3 C12  S14  H6
CONECT      S14    2 C10  C13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C15  C19  H10
CONECT      C21    2 C17  N22
CONECT      N22    1 C21
CONECT      H1     1 C7
CONECT      H2     1 C4
CONECT      H3     1 O1
CONECT      H4     1 C3
CONECT      H5     1 N9
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
END   
HET    0WB             32
HETNAM     0WB 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl
HETNAM   2 0WB }benzonitrile
FORMUL      0WB    C16 H10 F1 N3 O1 S1

RESIDUE   0WC     43
CONECT      C4     2 C5   C2
CONECT      C5     2 C4   C6
CONECT      C6     3 C5   C7   C14
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C10    4 C9   C11  H3   H4
CONECT      N12    3 C13  C15  C11
CONECT      C13    3 N12  C9   C14
CONECT      C15    3 N12  C21  N16
CONECT      C17    3 N16  N18  N19
CONECT      C20    3 C21  N19  H5
CONECT      C21    3 C15  C20  CL
CONECT      C26    3 C25  S27  H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C4   C1   O3   C23
CONECT      O3     2 C2   H10
CONECT      C9     3 C8   C10  C13
CONECT      C11    4 C10  N12  H11  H12
CONECT      C14    3 C6   C13  H13
CONECT      N16    2 C15  C17
CONECT      N18    3 C17  H14  H15
CONECT      N19    2 C17  C20
CONECT      CL     1 C21
CONECT      C23    3 C2   N24  S27
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H16
CONECT      S27    2 C26  C23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C26
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 O3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 N18
CONECT      H15    1 N18
CONECT      H16    1 C25
END   
HET    0WC             43
HETNAM     0WC (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-
HETNAM   2 0WC 1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
FORMUL      0WC    C19 H16 Cl1 N5 O1 S1

RESIDUE   0WD     78
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N  H1   H2
CONECT      C3N    3 C7N  C2N  C4N
CONECT      C2N    3 C3N  N1N  H3
CONECT      C4N    4 C3N  C5N  H4   H30
CONECT      C5N    3 C4N  C6N  H5
CONECT      C6N    3 C5N  N1N  H6
CONECT      N1N    3 C2N  C6N  C1M
CONECT      C1M    4 N1N  C2M  O4M  H7
CONECT      C2M    4 C1M  O2M  C3M  H8
CONECT      O2M    2 C2M  H9
CONECT      C3M    4 C2M  O3M  C4M  H10
CONECT      O3M    2 C3M  H11
CONECT      O4M    2 C1M  C4M
CONECT      C4M    4 C3M  O4M  C5M  H12
CONECT      C5M    4 C4M  O5M  H13  H14
CONECT      O5M    2 C5M  PN
CONECT      PN     4 O5M  O1N  O2N  O3P
CONECT      O1N    2 PN   H15
CONECT      O2N    1 PN
CONECT      O3P    2 PN   PA
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H16
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H17  H18
CONECT      C4B    4 C5B  C3B  O4B  H19
CONECT      C3B    4 C4B  O3B  C2B  H20
CONECT      O3B    2 C3B  P2'
CONECT      P2'    4 O3B  OP2  OP1  OP3
CONECT      OP2    2 P2'  H21
CONECT      OP1    2 P2'  H22
CONECT      OP3    1 P2'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H23
CONECT      C2B    4 C3B  C1B  O2B  H24
CONECT      O2B    2 C2B  H25
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H26
CONECT      N1A    2 C2A  C6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H27  H28
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H29
CONECT      H1     1 N7N
CONECT      H2     1 N7N
CONECT      H3     1 C2N
CONECT      H4     1 C4N
CONECT      H5     1 C5N
CONECT      H6     1 C6N
CONECT      H7     1 C1M
CONECT      H8     1 C2M
CONECT      H9     1 O2M
CONECT      H10    1 C3M
CONECT      H11    1 O3M
CONECT      H12    1 C4M
CONECT      H13    1 C5M
CONECT      H14    1 C5M
xxCONECT      H15    1 O1N
xxCONECT      H16    1 O2A
CONECT      H17    1 C5B
CONECT      H18    1 C5B
CONECT      H19    1 C4B
CONECT      H20    1 C3B
xxCONECT      H21    1 OP2
xxCONECT      H22    1 OP1
CONECT      H23    1 C1B
CONECT      H24    1 C2B
CONECT      H25    1 O2B
CONECT      H26    1 C2A
CONECT      H27    1 N6A
CONECT      H28    1 N6A
CONECT      H29    1 C8A
CONECT      H30    1 C4N
END   
HET    0WD             78
HETNAM     0WD [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4
HETNAM   2 0WD -bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 
HETNAM   3 0WD [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosp
HETNAM   4 0WD honooxy-oxolan-2-yl]methyl hydrogen phosphate
FORMUL      0WD    C21 H30 N7 O17 P3

RESIDUE   0WE     51
CONECT      O2     1 C1
CONECT      C1     3 O2   C17  N3
CONECT      C17    4 C1   C18  H1   H2
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H5
CONECT      C23    3 C24  C26  C22
CONECT      C26    4 C23  C25  H6   H7
CONECT      C25    4 C26  C37  H8   H9
CONECT      C20    3 C19  N21  H10
CONECT      N21    2 C20  C22
CONECT      C22    3 C23  N21  N36
CONECT      N36    3 C22  C37  H11
CONECT      C37    3 C25  N36  O28
CONECT      O28    1 C37
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   O10  C7
CONECT      O10    2 C6   C9
CONECT      C9     3 O10  C8   C14
CONECT      C8     3 C9   C7   C11
CONECT      C7     3 C6   C8   C38
CONECT      C38    4 C7   H17  H18  H19
CONECT      C14    3 C9   C13  H20
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C11    3 C8   C12  H23
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C20
CONECT      H11    1 N36
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C11
END   
HET    0WE             51
HETNAM     0WE N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-ox
HETNAM   2 0WE o-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
FORMUL      0WE    C22 H23 N3 O3

RESIDUE   0WF     53
CONECT      C1     4 C2   H3   H4   H2
CONECT      C2     4 C1   C3   N5   H5
CONECT      C3     3 C2   N1   N4
CONECT      N1     3 C3   C4   H1
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N2   H6
CONECT      N2     2 C6   N3
CONECT      N3     3 N2   C7   C8
CONECT      C7     3 C5   N3   N4
CONECT      N4     2 C3   C7
CONECT      C8     4 N3   C9   C12  H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C8   C11  H15  H14
CONECT      N5     3 C2   C13  C15
CONECT      C13    4 N5   C14  H17  H16
CONECT      C14    4 C13  C15  O2   H18
CONECT      C15    4 N5   C14  H19  H20
CONECT      O2     2 C14  C16
CONECT      C16    3 O2   C17  C21
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C16  C20  H25
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C2
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C12
CONECT      H14    1 C12
CONECT      H17    1 C13
CONECT      H16    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
END   
HET    0WF             53
HETNAM     0WF 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-
HETNAM   2 0WF 1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      0WF    C21 H25 N5 O2

RESIDUE   0WG     40
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C23
CONECT      C3     3 N2   N4   C18
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   C7
CONECT      N6     3 C5   H4   H5
CONECT      C7     3 C5   C8   C10
CONECT      C8     4 C7   N9   H6   H7
CONECT      N9     3 C8   H8   H9
CONECT      C10    3 C7   C11  C18
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  BR1
CONECT      BR1    1 C16
CONECT      C18    3 C3   C10  C19
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  H15  H16  H17
CONECT      C23    3 N2   N21  O24
CONECT      O24    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N6
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N9
CONECT      H9     1 N9
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    0WG             40
HETNAM     0WG 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylp
HETNAM   2 0WG yrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
FORMUL      0WG    C16 H16 Br1 N5 O2

RESIDUE   0WH     53
CONECT      C      3 N    N01  C21
CONECT      F      1 C20
CONECT      N      2 C    C23
CONECT      O      1 C12
CONECT      C01    4 N01  H01 H01A H01B
CONECT      F01    1 C20
CONECT      N01    3 C    C01  C02
CONECT      C02    3 N01  C03  H02
CONECT      F02    1 C20
CONECT      N02    3 C07  C08  C12
CONECT      C03    3 C02  C04  C21
CONECT      N03    3 C22 HN03 HN0A
CONECT      C04    3 C03  C05  C11
CONECT      N04    2 C22  C23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 N02  C06  C10
CONECT      C08    4 N02  C09  H08 H191
CONECT      C09    4 C08  C10  H09  H20
CONECT      C10    3 C07  C09  C11
CONECT      C11    3 C04  C10  H11
CONECT      C12    3 O    N02  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 F    F01  F02  C18
CONECT      C21    3 C    C03  C22
CONECT      C22    3 N03  N04  C21
CONECT      C23    3 N    N04  H23
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H191    1 C08
CONECT      H20    1 C09
END   
HET    0WH             53
HETNAM     0WH 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)
HETNAM   2 0WH -2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)pheny
HETNAM   3 0WH l]ethanone
FORMUL      0WH    C24 H20 F3 N5 O1

RESIDUE   0WK     28
CONECT      C1     4 C2   O5   H1   H2A
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H12
CONECT      O3P    2 P    H13
CONECT      H1     1 C1
CONECT      H2A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      H12    1 O2P
xxCONECT      H13    1 O3P
END   
HET    0WK             28
HETNAM     0WK 1,5-anhydro-6-O-phosphono-D-glucitol
FORMUL      0WK    C6 H13 O8 P1

RESIDUE   0WL     50
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   N20  H2
CONECT      C3     3 C1   N21  H3
CONECT      C4     3 C5   N22  H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N23  N24
CONECT      C7     3 C16  N20  N21
CONECT      C8     3 C5   N25  O27
CONECT      C9     3 C19  N23  N25
CONECT      C10    4 C11  C12  H5   H6
CONECT      C11    4 C10  C13  H7   H8
CONECT      C12    4 C10  C17  H9   H10
CONECT      C13    4 C11  C17  H11  H12
CONECT      C14    4 C16  N26  H13  H14
CONECT      C15    4 C16  N26  H15  H16
CONECT      C16    4 C7   C14  C15  H17
CONECT      C17    4 C12  C13  N24  H18
CONECT      C18    4 C19  H19  H20  H21
CONECT      C19    4 C9   C18  N26  H22
CONECT      N20    2 C2   C7
CONECT      N21    2 C3   C7
CONECT      N22    2 C4   N24
CONECT      N23    2 C6   C9
CONECT      N24    3 C6   C17  N22
CONECT      N25    3 C8   C9   H23
CONECT      N26    3 C14  C15  C19
CONECT      O27    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 N25
END   
HET    0WL             50
HETNAM     0WL 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-y
HETNAM   2 0WL l]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      0WL    C19 H23 N7 O1

RESIDUE   0WM     59
CONECT      C1     3 N2   N3   H1
CONECT      N2     2 C1   C4
CONECT      N3     2 C1   C5
CONECT      C4     3 N2   C6   N11
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9   N26
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 C7   C10  O20
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C4   C16 HN11
CONECT      C12    3 C13  C14  CL1
CONECT      C13    3 C12  C15  F18
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 N11  C14  C17
CONECT      C17    3 C15  C16  H17
CONECT      F18    1 C13
CONECT      CL1    1 C12
CONECT      O20    2 C9   C21
CONECT      C21    4 O20  C22  C25  H21
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H24 H24A
CONECT      C25    4 C21  C24  H25 H25A
CONECT      N26    3 C7   C27 HN26
CONECT      C27    3 N26  C28  O29
CONECT      C28    3 C27  C30  H28
CONECT      O29    1 C27
CONECT      C30    3 C28  C31  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 N32  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    0WM             59
HETSYN     0WM Afatinib
HETNAM     0WM (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetr
HETNAM   2 0WM ahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)b
HETNAM   3 0WM ut-2-enamide
FORMUL      0WM    C24 H25 Cl1 F1 N5 O3

RESIDUE   0WN     61
CONECT      C1     3 N2   N3   H1
CONECT      N2     2 C1   C4
CONECT      N3     2 C1   C5
CONECT      C4     3 N2   C6   N11
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9   N26
CONECT      C8     3 C6   C7   H2
CONECT      C9     3 C7   C10  O20
CONECT      C10    3 C5   C9   H3
CONECT      N11    3 C4   C16  H4
CONECT      C12    3 C13  C14  CL1
CONECT      C13    3 C12  C15  F18
CONECT      C14    3 C12  C16  H5
CONECT      C15    3 C13  C17  H6
CONECT      C16    3 N11  C14  C17
CONECT      C17    3 C15  C16  H7
CONECT      F18    1 C13
CONECT      CL1    1 C12
CONECT      O20    2 C9   C21
CONECT      C21    4 O20  C22  C25  H8
CONECT      C22    4 C21  O23  H9   H10
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H11  H12
CONECT      C25    4 C21  C24  H13  H14
CONECT      N26    3 C7   C27  H15
CONECT      C27    3 N26  C28  O29
CONECT      C28    4 C27  C30  H16  H17
CONECT      O29    1 C27
CONECT      C30    4 C28  C31  H18  H19
CONECT      C31    4 C30  N32  H20  H21
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H23  H24  H25
CONECT      C34    4 N32  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 N11
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 N26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C34
END   
HET    0WN             61
HETSYN     0WN Afatinib, bound form
HETNAM     0WN N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydr
HETNAM   2 0WN ofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butana
HETNAM   3 0WN mide
FORMUL      0WN    C24 H27 Cl1 F1 N5 O3

RESIDUE   0WO     50
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAU  HN
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAP  SAR  HB
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      OAH    2 CAT HOAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 CAK  CAW  HAM
CONECT      NAN    2 OAQ  CAX
CONECT      NAP    3 CB   CBB HNAP
CONECT      OAQ    2 NAN  CAV
CONECT      SAR    2 CB   CBC
CONECT      CAT    3 OAE  OAH  CBB
CONECT      CAU    3 N    OAF  CAY
CONECT      CAV    3 CAA  OAQ  CAY
CONECT      CAW    3 CAL  CAM  CAX
CONECT      CAX    3 NAN  CAW  CAY
CONECT      CAY    3 CAU  CAV  CAX
CONECT      CBB    4 NAP  CAT  CBC  HBB
CONECT      CBC    4 CAB  CAC  SAR  CBB
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAP    1 NAP
CONECT      HBB    1 CBB
END   
HET    0WO             50
HETSYN     0WO Oxacillin, hydroxylated form
HETNAM     0WO (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4
HETNAM   2 0WO -yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidin
HETNAM   3 0WO e-4-carbo xylic acid
FORMUL      0WO    C19 H21 N3 O6 S1

RESIDUE   0WP     56
CONECT      C1     3 C2   O3   N12
CONECT      C2     3 C1   C4   C8
CONECT      O3     1 C1
CONECT      C4     3 C2   C5   F10
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C2   C7   F9
CONECT      F9     1 C8
CONECT      F10    1 C4
CONECT      N11    3 C5   C13  H3
CONECT      N12    3 C1   C24  H4
CONECT      C13    3 N11  C14  O15
CONECT      C14    3 C13  C16  C20
CONECT      O15    1 C13
CONECT      C16    3 C14  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C14  C19  H8
CONECT      C21    4 C19  C22  C23  C33
CONECT      C22    4 C21  H9   H10  H11
CONECT      C23    4 C21  H12  H13  H14
CONECT      C24    3 N12  C25  C29
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  N28  N32
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H16
CONECT      C30    3 C26  N31  O35
CONECT      N31    3 C30  N32  H17
CONECT      N32    2 C27  N31
CONECT      C33    2 C21  N34
CONECT      N34    1 C33
CONECT      O35    2 C30  C36
CONECT      C36    4 O35  H18  H19  H20
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 N11
CONECT      H4     1 N12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 N31
CONECT      H18    1 C36
CONECT      H19    1 C36
CONECT      H20    1 C36
END   
HET    0WP             56
HETNAM     0WP 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N
HETNAM   2 0WP -(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
FORMUL      0WP    C25 H20 F2 N6 O3

RESIDUE   0WQ     22
CONECT      C11    3 C10  C12  H1
CONECT      C10    3 C11  C08  H2
CONECT      C12    3 C11  C06  H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  C06  H7
CONECT      C03    3 C02  N04  H8
CONECT      C06    3 C12  C02  C07
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C10  C07  BR9
CONECT      N04    2 C03  O05
CONECT      O05    2 N04  H10
CONECT      BR9    1 C08
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C07
CONECT      H10    1 O05
END   
HET    0WQ             22
HETNAM     0WQ Z-2-(3-bromophenyl) propanal oxime
FORMUL      0WQ    C9 H10 Br1 N1 O1

RESIDUE   0WR     78
CONECT      C1     4 C2   H1   H2   H3
CONECT      N1     3 C6   C7   C9
CONECT      O1     2 C17  C18
CONECT      C2     4 C1   O2   C3   C4
CONECT      N2     2 C10  C11
CONECT      O2     2 C2   H5
CONECT      C3     4 C2   H6   H7   H8
CONECT      N3     3 C10  C12  C13
CONECT      C4     4 C2   C5   C8   H9
CONECT      N4     2 C12  C14
CONECT      C5     4 C4   C6   H10  H11
CONECT      N5     2 C14  C15
CONECT      C6     4 N1   C5   H12  H13
CONECT      N6     3 C15  C16  C19
CONECT      C7     4 N1   C8   H14  H15
CONECT      C8     4 C4   C7   H16  H17
CONECT      C9     4 N1   C10  H18  H19
CONECT      C10    3 N2   N3   C9
CONECT      C11    3 N2   C12  C15
CONECT      C12    3 N3   N4   C11
CONECT      C13    4 N3   H20  H21  H22
CONECT      C14    3 N4   N5   N7
CONECT      C15    3 N5   N6   C11
CONECT      C16    4 N6   C17  H23  H24
CONECT      C17    4 O1   C16  H25  H26
CONECT      C18    4 O1   C19  H27  H28
CONECT      C19    4 N6   C18  H29  H30
CONECT      N7     3 C14  C20  C26
CONECT      C20    3 N7   C21  C25
CONECT      C21    3 C20  C22  H31
CONECT      C22    3 C21  C23  H32
CONECT      C23    3 C22  C24  H33
CONECT      C24    3 C23  C25  H34
CONECT      C25    3 C20  C24  N8
CONECT      N8     2 C25  C26
CONECT      C26    3 N7   N8   N9
CONECT      N9     3 C26  C27  C28
CONECT      C27    4 N9   H35  H36  H37
CONECT      C28    4 N9   H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C28
CONECT      H40    1 C28
END   
HET    0WR             78
HETNAM     0WR 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-met
HETNAM   2 0WR hyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4
HETNAM   3 0WR -yl]propan-2-ol
FORMUL      0WR    C28 H39 N9 O2

RESIDUE   0WS     21
CONECT      C5     3 C4   C1   H4
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C6   N
CONECT      C4     3 C5   N    H3
CONECT      C6     3 C3   C8   N1
CONECT      O      2 C    H1
CONECT      C1     3 C5   C2   C
CONECT      O1     1 C
CONECT      C      3 O    C1   O1
CONECT      N      2 C3   C4
CONECT      C8     3 C6   C7   H6
CONECT      C7     3 C8   N2   H5
CONECT      N2     3 C7   N1   H
CONECT      N1     2 C6   N2
CONECT      H4     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H1     1 O
CONECT      H6     1 C8
CONECT      H5     1 C7
CONECT      H      1 N2
END   
HET    0WS             21
HETNAM     0WS 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid
FORMUL      0WS    C9 H7 N3 O2

RESIDUE   0WT     44
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C5   C3
CONECT      C5     3 C4   C10  N1
CONECT      C10    4 C5   C11  H1   H2
CONECT      C11    4 C10  H3   H4   H5
CONECT      N1     3 C5   C2   H6
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   N13  N7
CONECT      N13    3 C6   C17  C14
CONECT      C17    4 N13  C16  H7   H8
CONECT      C16    4 C17  C18  C15  H9
CONECT      C18    4 C16  N19  C15  H10
CONECT      N19    3 C18  H11  H12
CONECT      C15    4 C16  C18  C14  H14
CONECT      C14    4 N13  C15  H15  H16
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   O20
CONECT      N9     2 C8   C2
CONECT      C2     3 N1   C3   N9
CONECT      O20    2 C8   C21
CONECT      C21    3 O20  C26  C22
CONECT      C26    3 C21  N25  H17
CONECT      N25    2 C26  C24
CONECT      C24    3 N25  N23  H18
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 N1
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 N19
CONECT      H12    1 N19
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C26
CONECT      H18    1 C24
CONECT      H19    1 C22
END   
HET    0WT             44
HETNAM     0WT (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H
HETNAM   2 0WT -pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan
HETNAM   3 0WT -6-amine
FORMUL      0WT    C17 H18 Cl1 N7 O1

RESIDUE   0WU     25
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C8   H3
CONECT      C6     4 C5   C1   H4   H5
CONECT      C7     4 C2   H6   H7   H8
CONECT      C8     3 C5   C9   C10
CONECT      C9     3 C8   H9   H10
CONECT      C10    4 C8   H11  H12  H13
CONECT      C3     3 C4   C2   H14
CONECT      C1     3 C6   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C7   C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C3
END   
HET    0WU             25
HETSYN     0WU S-carvone
HETNAM     0WU (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
FORMUL      0WU    C10 H14 O1

RESIDUE   0WV     23
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C2   H3   H4   H5
CONECT      C8     3 C5   C9   C10
CONECT      C9     3 C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C3     3 C4   C2   H11
CONECT      C1     3 C6   O1   C2
CONECT      O1     2 C1   H12
CONECT      C2     3 C7   C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C3
CONECT      H12    1 O1
END   
HET    0WV             23
HETNAM     0WV 2-methyl-5-(prop-1-en-2-yl)phenol
FORMUL      0WV    C10 H12 O1

RESIDUE   0WW     59
CONECT      C1     4 N1   C14  H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   H9
CONECT      N3     3 C6   C7   H10
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H12
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H14
CONECT      C13    4 N6   C23  H15  H16
CONECT      O1     1 C7
CONECT      C14    4 C1   C15  C19  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C14  C18  H26  H27
CONECT      S1     2 C20  C23
CONECT      C20    3 S1   C21  H28
CONECT      C21    3 C20  C22  H29
CONECT      C22    3 C21  C23  H30
CONECT      C23    3 C13  S1   C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 N3
CONECT      H11    1 C9
CONECT      H12    1 N4
CONECT      H14    1 N6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C22
END   
HET    0WW             59
HETNAM     0WW 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylm
HETNAM   2 0WW ethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-
HETNAM   3 0WW one
FORMUL      0WW    C23 H28 N6 O1 S1

RESIDUE   0WX     68
CONECT      C2     3 O14  N3   C1
CONECT      O14    1 C2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   N5   H2
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C18  C9
CONECT      C18    4 C10  C19  H3   H4
CONECT      C19    4 C18  N20  H5   H26
CONECT      N20    3 C19  C21  H27
CONECT      C21    4 N20  C22  H6   H7
CONECT      C22    4 C21  C27  C23  H8
CONECT      C27    4 C22  C26  H9   H10
CONECT      C26    4 C27  C25  H11  H12
CONECT      C25    4 C26  C24  H13  H14
CONECT      C24    4 C25  C23  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C9     3 C10  N11  C8
CONECT      N11    3 C9   C12  H19
CONECT      C12    3 N11  N16  N13
CONECT      N16    3 C12  C17  H20
CONECT      C17    4 N16  H21  H22  C3
CONECT      N13    2 C12  C8
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H25
CONECT      C1     3 C2   C6   C7
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N11
CONECT      H20    1 N16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H25    1 C7
CONECT      C3     4 C17  N1   H23  H24
CONECT      N1     3 C3   C11  C16
CONECT      C11    4 N1   C13  H28  H29
CONECT      C13    4 C11  O1   H30  H31
CONECT      O1     2 C13  C15
CONECT      C15    4 O1   C16  H32  H33
CONECT      C16    4 N1   C15  H34  H35
CONECT      H26    1 C19
CONECT      H27    1 N20
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C13
CONECT      H31    1 C13
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C16
CONECT      H35    1 C16
END   
HET    0WX             68
HETNAM     0WX 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4
HETNAM   2 0WX -yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazoli
HETNAM   3 0WX n-8-one
FORMUL      0WX    C24 H35 N7 O2

RESIDUE   0WY     67
CONECT      C1     4 N1   C14  H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   N7
CONECT      N3     3 C6   C7   H9
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H11
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H13
CONECT      C13    4 N6   C20  H14  H15
CONECT      O1     1 C7
CONECT      C14    4 C1   C15  C19  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C14  C18  H25  H26
CONECT      N7     3 C6   H27  H28
CONECT      C20    4 C13  C21  H29  H30
CONECT      C21    3 C20  C23  C25
CONECT      C22    3 C23  C24  H31
CONECT      C23    3 C21  C22  H32
CONECT      C24    3 C22  C26  H33
CONECT      C25    3 C21  C26  H34
CONECT      C26    3 C24  C25  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N3
CONECT      H10    1 C9
CONECT      H11    1 N4
CONECT      H13    1 N6
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 N7
CONECT      H28    1 N7
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C26
END   
HET    0WY             67
HETNAM     0WY 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phen
HETNAM   2 0WY ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-
HETNAM   3 0WY 8-one
FORMUL      0WY    C26 H33 N7 O1

RESIDUE   0WZ     31
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   N2   H2
CONECT      N2     3 C3   N1   CE2
CONECT      C5     3 C4   N1   H3
CONECT      N1     2 N2   C5
CONECT      N      3 CA   H4   H5
CONECT      CA     4 N    CB   C    H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H10
CONECT      CE1    3 CD1  CZ   H11
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   H12
CONECT      CE2    3 N2   CZ   CD2
CONECT      CD2    3 CG   CE2  H13
CONECT      C      3 CA   O1   OXT
CONECT      O1     1 C
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CD1
CONECT      H11    1 CE1
CONECT      H12    1 OH
CONECT      H13    1 CD2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    0WZ             31
HETNAM     0WZ 3-(1H-pyrazol-1-yl)-L-tyrosine
FORMUL      0WZ    C12 H13 N3 O3

RESIDUE   0X0     66
CONECT      O4     1 S
CONECT      S      4 O4   O3   C17  N
CONECT      O3     1 S
CONECT      C17    3 S    C23  C18
CONECT      C23    3 C17  C22  H23
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C22  C21  C19
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      N      3 S    C8   C4
CONECT      C8     4 N    C9   H8   H8A
CONECT      C9     3 C8   N1   O2
CONECT      N1     3 C9   C10  HN1
CONECT      C10    4 N1   C14  C11  H10
CONECT      C14    4 C10  C16  C15  H14
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C11    4 C10  C13  C12  H11
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O2     1 C9
CONECT      C4     3 N    C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   C1
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H    HA   HB
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
END   
HET    0X0             66
HETNAM     0X0 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino
HETNAM   2 0X0 ]-N-(2,4-dimethylpentan-3-yl)ethanamide
FORMUL      0X0    C24 H34 N2 O5 S1

RESIDUE   0X1     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C9   O28
CONECT      C3     3 C8   C9   H3
CONECT      C4     3 C7   N18  H4
CONECT      C5     3 C7   C10  C13
CONECT      C6     3 C1   C8   C14
CONECT      C7     3 C4   C5   C17
CONECT      C8     3 C3   C6   N20
CONECT      C9     3 C2   C3   H9
CONECT      C10    3 C5   C11  O24
CONECT      C11    3 C10  C16  N18
CONECT      C12    3 C15  N20  N37
CONECT      C13    4 C5   N19 H113 H213
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C12  C14  N19
CONECT      C16    4 C11 H116 H216 H316
CONECT      C17    4 C7   O26 H117 H217
CONECT      N18    2 C4   C11
CONECT      N19    3 C13  C15 HN19
CONECT      N20    3 C8   C12  C25
CONECT      O21    2 P27  H21
CONECT      O22    1 P27
CONECT      O23    2 P27  H22
CONECT      O24    2 C10 HO24
CONECT      C25    3 N20  N35  O36
CONECT      O26    2 C17  P27
CONECT      P27    4 O21  O22  O23  O26
CONECT      O28    2 C2   C29
CONECT      C29    3 O28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      N35    3 C25  N37 HN35
CONECT      O36    1 C25
CONECT      N37    2 C12  N35
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H14    1 C14
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     HN19    1 N19
CONECT     HO24    1 O24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN35    1 N35
xxCONECT      H21    1 O21
xxCONECT      H22    1 O23
END   
HET    0X1             59
HETNAM     0X1 (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,
HETNAM   2 0X1 2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3
HETNAM   3 0X1 -yl)methyl dihydrogen phosphate
FORMUL      0X1    C24 H22 N5 O7 P1

RESIDUE   0X2     26
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C12  N2   O2
CONECT      C7     3 C4   N1   O1
CONECT      C8     3 C9   C12  N1
CONECT      C9     4 C8   C10  H2   H3
CONECT      C10    3 C9   N2   H4
CONECT      C12    3 C11  C8   H5
CONECT      N1     3 C7   C8   H6
CONECT      N2     2 C11  C10
CONECT      C3     3 C4   CL2  C2
CONECT      O2     1 C11
CONECT      O1     1 C7
CONECT      CL2    1 C3
CONECT      C2     3 C3   C1   H7
CONECT      CL1    1 C5
CONECT      C1     3 C6   C2   H8
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 N1
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    0X2             26
HETNAM     0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
FORMUL      0X2    C12 H8 Cl2 N2 O2

RESIDUE   0X3     27
CONECT      CL1    1 CAH
CONECT      CAH    3 CL1  CAG  CAI
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAI  FAR  CAP
CONECT      FAR    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAG  CAP  NAN
CONECT      NAN    3 CAO  CAM HNAN
CONECT      CAM    3 NAN  CAL  CAF
CONECT      CAL    3 CAM  NAT  CAK
CONECT      NAT    3 CAL  OAS  OAU
CONECT      OAS    1 NAT
CONECT      OAU    1 NAT
CONECT      CAF    3 CAM  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAK  NAC
CONECT      CAK    3 CAL  CAD  NAJ
CONECT      NAC    2 CAD  OAB
CONECT      OAB    2 NAC  NAJ
CONECT      NAJ    2 CAK  OAB
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HNAN    1 NAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    0X3             27
HETNAM     0X3 N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol
HETNAM   2 0X3 -5-amine
FORMUL      0X3    C12 H6 Cl1 F1 N4 O3

RESIDUE   0X5     36
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C12  N10  C16
CONECT      C8     3 C4   O9   N10
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  N14  H3
CONECT      C3     3 C4   C2   CL2
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      CL1    1 C5
CONECT      O9     1 C8
CONECT      N10    3 C11  C8   H6
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N17
CONECT      C16    3 C11  C15  H7
CONECT      N17    3 C15  C18  H8
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  C22  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C20  C21  H12  H13
CONECT      CL2    1 C3
CONECT      H1     1 C6
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N10
CONECT      H7     1 C16
CONECT      H8     1 N17
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
END   
HET    0X5             36
HETNAM     0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4
HETNAM   2 0X5 -yl}benzamide
FORMUL      0X5    C16 H13 Cl2 N3 O2

RESIDUE   0X6     37
CONECT      C4     3 C5   N3   N20
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   N7
CONECT      C11    3 C10  C12  CL2
CONECT      C8     3 C10  N7   O9
CONECT      C10    3 C11  C8   C15
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C14  C12  C17
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 N3   C1   H5
CONECT      N7     3 C6   C8   H6
CONECT      O9     1 C8
CONECT      C15    3 C14  C10  CL1
CONECT      CL1    1 C15
CONECT      C17    2 C13  N18
CONECT      N18    1 C17
CONECT      CL2    1 C11
CONECT      N20    3 C4   C21  H7
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24  C25  H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C25    4 C23  C24  H11  H12
CONECT      H1     1 C14
CONECT      H2     1 C5
CONECT      H3     1 C12
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N7
CONECT      H7     1 N20
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
END   
HET    0X6             37
HETNAM     0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]p
HETNAM   2 0X6 yridin-4-yl}benzamide
FORMUL      0X6    C17 H12 Cl2 N4 O2

RESIDUE   0X7     32
CONECT      N4     2 C3   C5
CONECT      C6     3 C5   N1   H1
CONECT      C7     3 N9   C2   O8
CONECT      N9     3 C7   H2   H3
CONECT      C14    3 C15  C13  H4
CONECT      C15    3 C14  C16  H5
CONECT      C18    4 C13  H6   H7   H8
CONECT      C11    4 C12  N10  H9   H10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C14  C18  C12
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      C2     3 C7   C3   N1
CONECT      C3     3 N4   C2   N10
CONECT      C5     3 N4   C6   H13
CONECT      N1     2 C6   C2
CONECT      N10    3 C11  C3   H14
CONECT      O8     1 C7
CONECT      H1     1 C6
CONECT      H2     1 N9
CONECT      H3     1 N9
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C5
CONECT      H14    1 N10
END   
HET    0X7             32
HETNAM     0X7 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
FORMUL      0X7    C13 H14 N4 O1

RESIDUE   0X8     64
CONECT      C1     3 C2   C6   O22
CONECT      C2     3 C1   C3   O24
CONECT      C3     3 C2   C4   H1
CONECT      C8     3 C9   C11  O7
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C25
CONECT      O36    1 C34
CONECT      C34    3 O36  O35  C33
CONECT      O35    2 C34  H2
CONECT      C33    3 C34  C32  H3
CONECT      C32    3 C33  C31  H4
CONECT      C31    4 C32  O30  H5   H6
CONECT      O30    2 C31  C14
CONECT      C14    3 O30  C9   C13
CONECT      C9     3 C8   C14  C10
CONECT      C10    3 C5   C9   O19
CONECT      O19    1 C10
CONECT      C25    4 C6   C26  H7   H8
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C26  C29  C28
CONECT      C29    4 C27  H10  H11  H12
CONECT      C28    4 C27  H13  H14  H15
CONECT      O22    2 C1   C23
CONECT      C23    4 O22  H16  H17  H18
CONECT      C13    3 C14  C18  C12
CONECT      C18    3 C13  C17  H19
CONECT      C17    3 C18  C16  H20
CONECT      C16    4 C17  C20  C21  O15
CONECT      C20    4 C16  H21  H22  H23
CONECT      C21    4 C16  H24  H25  H26
CONECT      O15    2 C16  C12
CONECT      C12    3 C13  O15  C11
CONECT      C11    3 C8   C12  H27
CONECT      O7     2 C8   C4
CONECT      O24    2 C2   H28
CONECT      H1     1 C3
CONECT      H2     1 O35
CONECT      H3     1 C33
CONECT      H4     1 C32
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C11
CONECT      H28    1 O24
END   
HET    0X8             64
HETNAM     0X8 (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)
HETNAM   2 0X8 -9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]o
HETNAM   3 0X8 xybut-2-enoic acid
FORMUL      0X8    C28 H28 O8

RESIDUE   0X9     31
CONECT      O15    1 C14
CONECT      C14    3 O15  O16  C13
CONECT      O16    2 C14  H1
CONECT      C13    4 C14  N17  C12  H2
CONECT      N17    3 C13  S18  H3
CONECT      S18    4 N17  O20  N19  O21
CONECT      O20    1 S18
CONECT      N19    3 S18  H4   H5
CONECT      O21    1 S18
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  C30  H8   H9
CONECT      C30    4 C11  N13  H10  H11
CONECT      N13    3 C30  C31  H12
CONECT      C31    3 N13  N16  N15
CONECT      N16    2 C31  H13
CONECT      N15    3 C31  H15  H16
CONECT      H1     1 O16
CONECT      H2     1 C13
CONECT      H3     1 N17
CONECT      H4     1 N19
CONECT      H5     1 N19
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 N13
CONECT      H13    1 N16
CONECT      H15    1 N15
CONECT      H16    1 N15
END   
HET    0X9             31
HETNAM     0X9 N~2~-sulfamoyl-L-arginine
FORMUL      0X9    C6 H15 N5 O4 S1

RESIDUE   0XA     78
CONECT      O21    1 C18
CONECT      C18    3 O21  C3   N19
CONECT      C3     3 C18  C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      N19    3 C18  C20  H2
CONECT      C20    4 N19  C22  C16  H3
CONECT      C22    4 C20  O28  C23  H4
CONECT      O28    2 C22  H5
CONECT      C23    4 C22  N24  H6   H7
CONECT      N24    3 C23  C25  H8
CONECT      C25    4 N24  C27  C29  C26
CONECT      C27    4 C25  H10  H11  H12
CONECT      C29    3 C25  O33  N30
CONECT      O33    2 C29  C32
CONECT      C32    3 O33  C34  C31
CONECT      C34    4 C32  C37  C36  C35
CONECT      C37    4 C34  H13  H14  H15
CONECT      C36    4 C34  H16  H17  H18
CONECT      C35    4 C34  H19  H20  H21
CONECT      C31    3 C32  N30  H22
CONECT      N30    2 C29  C31
CONECT      C26    4 C25  H23  H24  H25
CONECT      C16    4 C20  O15  H26  H27
CONECT      O15    2 C16  C14
CONECT      C14    4 O15  C13  H28  H29
CONECT      C13    3 C14  C12  H30
CONECT      C12    3 C13  C11  H31
CONECT      C11    4 C12  C10  H32  H33
CONECT      C10    4 C11  C9   H34  H35
CONECT      C9     4 C10  C8   H36  H37
CONECT      C8     3 C9   O17  C5
CONECT      O17    1 C8
CONECT      C5     3 C8   C4   C6
CONECT      C4     3 C3   C5   H38
CONECT      C6     3 C5   C1   H39
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   H40  H41  H42
CONECT      H1     1 C2
CONECT      H2     1 N19
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 O28
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 N24
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C37
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C31
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C13
CONECT      H31    1 C12
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C10
CONECT      H35    1 C10
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H38    1 C4
CONECT      H39    1 C6
CONECT      H40    1 C7
CONECT      H41    1 C7
CONECT      H42    1 C7
END   
HET    0XA             78
HETNAM     0XA (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)pro
HETNAM   2 0XA pan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabi
HETNAM   3 0XA cyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
FORMUL      0XA    C29 H41 N3 O5

RESIDUE   0XB     27
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAI  FAR  CAP
CONECT      FAR    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAG  CAP  NAN
CONECT      NAN    3 CAO  CAM HNAN
CONECT      CAM    3 NAN  CAL  CAF
CONECT      CAL    3 CAM  NAT  CAK
CONECT      NAT    3 CAL  OAS  OAU
CONECT      OAS    1 NAT
CONECT      OAU    1 NAT
CONECT      CAF    3 CAM  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAK  NAC
CONECT      CAK    3 CAL  CAD  NAJ
CONECT      NAC    2 CAD  OAB
CONECT      OAB    2 NAC  NAJ
CONECT      NAJ    2 CAK  OAB
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HNAN    1 NAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    0XB             27
HETNAM     0XB N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
FORMUL      0XB    C12 H7 F1 N4 O3

RESIDUE   0XC     22
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     3 C    N    CB
CONECT      N      2 CA   H3
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   CE   H10  H11
CONECT      CE     4 CD   NZ   H12  H13
CONECT      NZ     3 CE   H14  H15
CONECT      H1     1 O
CONECT      H3     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H14    1 NZ
CONECT      H15    1 NZ
END   
HET    0XC             22
HETNAM     0XC (2E)-6-amino-2-iminohexanoic acid
FORMUL      0XC    C6 H12 N2 O2

RESIDUE   0XD     18
CONECT      CE     4 SD   H1   H2   H3
CONECT      SD     2 CE   CG
CONECT      CG     4 SD   CB   H4   H5
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     3 CB   C    N
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H9
CONECT      N      2 CA   H10
CONECT      H1     1 CE
CONECT      H2     1 CE
CONECT      H3     1 CE
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H9     1 O
CONECT      H10    1 N
END   
HET    0XD             18
HETNAM     0XD (2E)-2-imino-4-(methylsulfanyl)butanoic acid
FORMUL      0XD    C5 H9 N1 O2 S1

RESIDUE   0XE     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C5   C8   O12
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   O9   C10
CONECT      O9     1 C9
CONECT      O12    2 C7   C11
CONECT      C11    3 O12  C10  C14
CONECT      C10    3 C9   C11  C17
CONECT      C17    3 C10  O17  C16
CONECT      O17    2 C17  H8
CONECT      C16    3 C17  O16  C15
CONECT      O16    2 C16  H9
CONECT      C14    3 C11  C15  H10
CONECT      C15    3 C16  C14  O18
CONECT      O18    2 C15  C18
CONECT      C18    4 O18  O22  C19  H11
CONECT      O22    2 C18  C22
CONECT      C22    4 O22  C23  C21  H12
CONECT      C23    3 C22  O24  O23
CONECT      O24    1 C23
CONECT      O23    2 C23  H13
CONECT      C19    4 C18  O19  C20  H14
CONECT      O19    2 C19  H15
CONECT      C20    4 C19  O20  C21  H16
CONECT      O20    2 C20  H17
CONECT      C21    4 C22  C20  O21  H18
CONECT      O21    2 C21  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H8     1 O17
CONECT      H9     1 O16
CONECT      H10    1 C14
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 O23
CONECT      H14    1 C19
CONECT      H15    1 O19
CONECT      H16    1 C20
CONECT      H17    1 O20
CONECT      H18    1 C21
CONECT      H19    1 O21
END   
HET    0XE             50
HETSYN     0XE Baicalin
HETNAM     0XE 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glu
HETNAM   2 0XE copyranosiduronic acid
FORMUL      0XE    C21 H18 O11

RESIDUE   0XF     51
CONECT      N3     2 C1   N4
CONECT      C5     3 C6   N4   C9
CONECT      C6     3 C5   C8   N7
CONECT      C8     3 C6   C1   H1
CONECT      C13    4 C12  H2   H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C20    4 C21  C26  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C24    4 C26  C23  N25  H12
CONECT      C26    4 C20  C24  H13  H14
CONECT      C1     3 N3   C8   N2
CONECT      N2     3 C1   C23  H15
CONECT      N4     2 N3   C5
CONECT      N7     3 C6   C16  H16
CONECT      C9     3 C5   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   H17  H18
CONECT      C12    3 C13  C14  C18
CONECT      C14    3 C15  C12  H19
CONECT      C16    3 C15  N7   N17
CONECT      N17    2 C16  C18
CONECT      C18    3 C12  N17  C19
CONECT      C19    4 C18  H20  H21  H22
CONECT      C23    4 C22  C24  N2   H23
CONECT      N25    3 C24  H24  H25
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 N2
CONECT      H16    1 N7
CONECT      H17    1 N11
CONECT      H18    1 N11
CONECT      H19    1 C14
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C23
CONECT      H24    1 N25
CONECT      H25    1 N25
END   
HET    0XF             51
HETNAM     0XF 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpy
HETNAM   2 0XF ridin-2-yl)amino]pyridazine-3-carboxamide
FORMUL      0XF    C18 H25 N7 O1

RESIDUE   0XG     46
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   H4   H5   H6
CONECT      O5     1 C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N12
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C6   H10
CONECT      C13    3 N18  N12  N14
CONECT      C15    3 C16  N14  H11
CONECT      C16    3 C15  C21  C17
CONECT      N18    2 C13  C17
CONECT      C20    4 O19  H12  H13  H14
CONECT      C21    3 C16  C22  S25
CONECT      C22    3 C21  C23  H15
CONECT      C24    3 C23  S25  H16
CONECT      O28    1 C26
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 O5   N2   C6
CONECT      C6     3 C7   C11  C4
CONECT      N12    3 C9   C13  H17
CONECT      N14    2 C13  C15
CONECT      C17    3 C16  N18  O19
CONECT      O19    2 C20  C17
CONECT      C23    3 C22  C24  C26
CONECT      S25    2 C21  C24
CONECT      C26    3 O28  C23  O27
CONECT      O27    2 C26  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 N12
CONECT      H18    1 O27
END   
HET    0XG             46
HETNAM     0XG 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyri
HETNAM   2 0XG midin-5-yl)thiophene-3-carboxylic acid
FORMUL      0XG    C19 H18 N4 O4 S1

RESIDUE   0XH     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   H3
CONECT      CL1    1 C5
CONECT      C8     3 C4   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H4
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  N14  H6
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N17
CONECT      C16    3 C11  C15  H7
CONECT      N17    3 C15  C18  H8
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C22  C23  H21
CONECT      C22    4 C20  C23  H9   H10
CONECT      C23    4 C20  C22  F1   H24
CONECT      F1     1 C23
CONECT      CL2    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 N10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 N17
CONECT      H21    1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H24    1 C23
END   
HET    0XH             36
HETNAM     0XH 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbon
HETNAM   2 0XH yl}amino)pyridin-4-yl]benzamide
FORMUL      0XH    C16 H12 Cl2 F1 N3 O2

RESIDUE   0XI     28
CONECT      C02    3 C01  C08  C1
CONECT      C09    4 C08  O10  H1   H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C08    3 C02  C09  H6
CONECT      C1     3 C02  C2   C6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C1   C5   H11
CONECT      O10    2 C09  P11
CONECT      O12    2 P11  H12
CONECT      O13    2 P11  H13
CONECT      O14    1 P11
CONECT      P11    4 O10  O12  O13  O14
CONECT      H1     1 C09
CONECT      H2     1 C09
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C08
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
xxCONECT      H12    1 O12
xxCONECT      H13    1 O13
END   
HET    0XI             28
HETNAM     0XI (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate
FORMUL      0XI    C10 H13 O4 P1

RESIDUE   0XJ     57
CONECT      C8     4 C14  C9   C7   H1
CONECT      C5     3 C6   C4   C10
CONECT      C6     4 C5   C7   O    H2
CONECT      C2     3 C1   C3   H3
CONECT      C4     3 C5   C3   H4
CONECT      O2     1 C17
CONECT      C17    3 O2   C13  C16
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H5   H6   H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    4 C12  C9   H10  H11
CONECT      C16    4 C17  C15  H12  H13
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C8   C13  C15  H16
CONECT      C9     4 C8   C11  C10  H17
CONECT      C7     4 C8   C6   H18  H19
CONECT      C10    4 C5   C9   C19  C1
CONECT      C19    4 C10  H20  H21  H22
CONECT      C1     3 C2   C10  H23
CONECT      C3     3 C2   C4   O1
CONECT      O1     1 C3
CONECT      O      2 C6   C20
CONECT      C20    4 O    C21  H24  H25
CONECT      C21    2 C20  C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  C24  H26  H27
CONECT      C24    4 C23  H28  H29  H30
CONECT      H1     1 C8
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C9
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C1
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
END   
HET    0XJ             57
HETNAM     0XJ (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene
HETNAM   2 0XJ -3,17-dione
FORMUL      0XJ    C24 H30 O3

RESIDUE   0XL     22
CONECT      CAD    4 CAE  CAZ  NAC  CBA
CONECT      CAE    3 CAD  OAG  OXT
CONECT      CAZ    4 CAD  CBE  H8   H9
CONECT      NAC    3 CAD  H10  H2
CONECT      OAG    1 CAE
CONECT      CBA    4 CAD  CBD  H14  H15
CONECT      CBD    4 CBA  H20  H21  H22
CONECT      CBE    4 CAZ  H23  H24  H25
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 NAC
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CBE
CONECT      H2     1 NAC
CONECT      OXT    2 CAE  HXT
CONECT      HXT    1 OXT
END   
HET    0XL             22
HETNAM     0XL 2-amino-2-ethylbutanoic acid
FORMUL      0XL    C6 H13 N1 O2

RESIDUE   0XM     27
CONECT      NAV    3 CBF  H12  H2
CONECT      CBF    4 NAV  CBG  CBH  H26
CONECT      CBG    3 CBF  CBN  CBR
CONECT      CBH    3 CBF  CBI  CBM
CONECT      CBI    3 CBH  CBJ  H27
CONECT      CBJ    3 CBI  CBK  H28
CONECT      CBK    3 CBJ  CBL  H29
CONECT      CBL    3 CBK  CBM  H30
CONECT      CBM    3 CBH  CBL  H31
CONECT      CBN    3 CBG  CBO  H32
CONECT      CBO    3 CBN  CBP  H33
CONECT      CBP    3 CBO  CBQ  H34
CONECT      CBQ    3 CBP  CBR  H35
CONECT      CBR    3 CBG  CBQ  H36
CONECT      H12    1 NAV
CONECT      H26    1 CBF
CONECT      H27    1 CBI
CONECT      H28    1 CBJ
CONECT      H29    1 CBK
CONECT      H30    1 CBL
CONECT      H31    1 CBM
CONECT      H32    1 CBN
CONECT      H33    1 CBO
CONECT      H34    1 CBP
CONECT      H35    1 CBQ
CONECT      H36    1 CBR
CONECT      H2     1 NAV
END   
HET    0XM             27
HETNAM     0XM 1,1-diphenylmethanamine
FORMUL      0XM    C13 H13 N1

RESIDUE   0XN     27
CONECT      NAV    3 CBF  H12  H2
CONECT      CBF    4 NAV  CBG  CBH  H27
CONECT      CBG    3 CBF  CBN  CBR
CONECT      CBH    3 CBF  CBI  CBM
CONECT      CBI    3 CBH  CBJ  H28
CONECT      CBJ    3 CBI  CBK  H29
CONECT      CBK    3 CBJ  CBL  F01
CONECT      CBL    3 CBK  CBM  H30
CONECT      CBM    3 CBH  CBL  H31
CONECT      CBN    3 CBG  CBO  H32
CONECT      CBO    3 CBN  CBP  H33
CONECT      CBP    3 CBO  CBQ  F02
CONECT      CBQ    3 CBP  CBR  H34
CONECT      CBR    3 CBG  CBQ  H35
CONECT      F01    1 CBK
CONECT      F02    1 CBP
CONECT      H12    1 NAV
CONECT      H27    1 CBF
CONECT      H28    1 CBI
CONECT      H29    1 CBJ
CONECT      H30    1 CBL
CONECT      H31    1 CBM
CONECT      H32    1 CBN
CONECT      H33    1 CBO
CONECT      H34    1 CBQ
CONECT      H35    1 CBR
CONECT      H2     1 NAV
END   
HET    0XN             27
HETNAM     0XN 1,1-bis(4-fluorophenyl)methanamine
FORMUL      0XN    C13 H11 F2 N1

RESIDUE   0XO     27
CONECT      CAD    4 CAE  CAZ  NAC  CBA
CONECT      CAE    3 CAD  OAG  OXT
CONECT      CAZ    4 CAD  C4   H7   H8
CONECT      NAC    3 CAD  H9   H2
CONECT      OAG    1 CAE
CONECT      CBA    4 CAD  H14  H15  H16
CONECT      C02    4 N02  C3   H41  H42
CONECT      N02    3 C02  H43  H1
CONECT      C3     4 C02  C4   H44  H45
CONECT      C4     4 CAZ  C3   H46  H47
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H9     1 NAC
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H41    1 C02
CONECT      H42    1 C02
CONECT      H43    1 N02
CONECT      H44    1 C3
CONECT      H45    1 C3
CONECT      H46    1 C4
CONECT      H47    1 C4
CONECT      OXT    2 CAE  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 NAC
CONECT      H1     1 N02
END   
HET    0XO             27
HETNAM     0XO 2-methyl-D-lysine
FORMUL      0XO    C7 H16 N2 O2

RESIDUE   0XP     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N20
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  CL2
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C10  C14  CL1
CONECT      CL1    1 C15
CONECT      C17    2 C13  N18
CONECT      N18    1 C17
CONECT      CL2    1 C11
CONECT      N20    3 C4   C21  H7
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C25  C26  H24
CONECT      C25    4 C23  C26  H8   H9
CONECT      C26    4 C23  C25  F1   H27
CONECT      F1     1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 N7
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 N20
CONECT      H24    1 C23
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H27    1 C26
END   
HET    0XP             37
HETNAM     0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropy
HETNAM   2 0XP l]carbonyl}amino)pyridin-4-yl]benzamide
FORMUL      0XP    C17 H11 Cl2 F1 N4 O2

RESIDUE   0XQ     33
CONECT      CAD    4 CAE  CAZ  NAC  CBA
CONECT      CAE    3 CAD  OAG  OXT
CONECT      CAZ    4 CAD  C05  H7   H51
CONECT      NAC    3 CAD  H8   H2
CONECT      OAG    1 CAE
CONECT      CBA    4 CAD  H13  H14  H15
CONECT      C01    4 C02  C3   H41  H42
CONECT      C02    4 C01  N02  H43  H44
CONECT      N02    3 C02  H45  H1
CONECT      C3     4 C01  C06  H46  H47
CONECT      C05    4 CAZ  C06  H48  H34
CONECT      C06    4 C3   C05  H49  H50
CONECT      H7     1 CAZ
CONECT      H8     1 NAC
CONECT      H13    1 CBA
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H41    1 C01
CONECT      H42    1 C01
CONECT      H43    1 C02
CONECT      H44    1 C02
CONECT      H45    1 N02
CONECT      H46    1 C3
CONECT      H47    1 C3
CONECT      H48    1 C05
CONECT      H49    1 C06
CONECT      H50    1 C06
CONECT      H51    1 CAZ
CONECT      H34    1 C05
CONECT      OXT    2 CAE  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 NAC
CONECT      H1     1 N02
END   
HET    0XQ             33
HETNAM     0XQ (2R)-2,8-diamino-2-methyloctanoic acid
FORMUL      0XQ    C9 H20 N2 O2

RESIDUE   0XR     27
CONECT      C5'    4 C4'  H1   H2   H3
CONECT      C4'    4 C5'  O2'  H4   H5
CONECT      O2'    2 C4'  C3'
CONECT      C3'    3 O2'  O1'  C2'
CONECT      O1'    1 C3'
CONECT      C2'    3 C3'  C1'  H6
CONECT      C1'    3 C2'  C1   H8
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H10
CONECT      C6     3 C1   C5   H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 C4   H13
CONECT      C3     3 C2   C4   O3
CONECT      O3     2 C3   H14
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C4'
CONECT      H6     1 C2'
CONECT      H8     1 C1'
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 O4
CONECT      H14    1 O3
END   
HET    0XR             27
HETSYN     0XR ethyl caffeate
HETNAM     0XR ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
FORMUL      0XR    C11 H12 O4

RESIDUE   0XS     25
CONECT      C4     3 C7   C2   H1
CONECT      C6     4 C3   F9   F10  F11
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   N13  N5
CONECT      C12    3 C7   C14  H2
CONECT      C14    3 C12  C15  C16
CONECT      C15    3 C14  N17  N13
CONECT      O18    1 C16
CONECT      C16    3 C14  O18  N19
CONECT      N19    3 C16  H3   H4
CONECT      C2     3 C4   BR1  C3
CONECT      BR1    1 C2
CONECT      N17    3 C15  H5   H6
CONECT      N13    2 C8   C15
CONECT      N5     2 C8   C3
CONECT      C3     3 C6   C2   N5
CONECT      F9     1 C6
CONECT      F10    1 C6
CONECT      F11    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C12
CONECT      H3     1 N19
CONECT      H4     1 N19
CONECT      H5     1 N17
CONECT      H6     1 N17
END   
HET    0XS             25
HETNAM     0XS 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3
HETNAM   2 0XS -carboxamide
FORMUL      0XS    C10 H6 Br1 F3 N4 O1

RESIDUE   0XT     25
CONECT      C5     3 C8   C2   N7
CONECT      C6     3 C10  N4   N9
CONECT      C8     4 C5   H1   H2   H3
CONECT      C10    3 C6   C12  N7
CONECT      C11    3 N14  N13  N9
CONECT      C12    3 C10  N13  N15
CONECT      N4     2 C6   C2
CONECT      N14    3 C11  H4   H5
CONECT      N13    2 C11  C12
CONECT      N9     2 C6   C11
CONECT      C2     3 C5   N4   O1
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   H6   H7   H8
CONECT      N7     2 C5   C10
CONECT      N15    3 C12  H9   H10
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N14
CONECT      H5     1 N14
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N15
CONECT      H10    1 N15
END   
HET    0XT             25
HETNAM     0XT 7-methoxy-6-methylpteridine-2,4-diamine
FORMUL      0XT    C8 H10 N6 O1

RESIDUE   0XU     48
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H5
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   C5'  H10
CONECT      NE     3 CD   H11  H12
CONECT      C5'    3 CD   C4'  H14
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H15
CONECT      O3'    2 C3'  H16
CONECT      C2'    4 C3'  O2'  C1'  H17
CONECT      O2'    2 C2'  H18
CONECT      C1'    4 O4'  C2'  N9   H19
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H20
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H21  H22
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 OXT
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 NE
CONECT      H12    1 NE
CONECT      H14    1 C5'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C2'
CONECT      H18    1 O2'
CONECT      H19    1 C1'
CONECT      H20    1 C8
CONECT      H21    1 N6
CONECT      H22    1 N6
CONECT      H23    1 C2
END   
HET    0XU             48
HETNAM     0XU (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-puri
HETNAM   2 0XU n-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoi
HETNAM   3 0XU c acid
FORMUL      0XU    C15 H21 N7 O5

RESIDUE   0XV     37
CONECT      CAV    4 CAI  H1   H2   H3
CONECT      CAI    3 CAV  OAH  CAG
CONECT      OAH    2 CAI  CAB
CONECT      CAB    3 OAH  CAC  CAA
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAE  CAA  H7
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAG    3 CAI  CAA  CAJ
CONECT      CAJ    3 CAG  OAK  CAL
CONECT      OAK    1 CAJ
CONECT      CAL    3 CAJ  CAM  CAU
CONECT      CAM    3 CAL  CAN  H8
CONECT      CAN    3 CAM  CAO  CAP
CONECT      CAO    4 CAN  H9   H10  H11
CONECT      CAP    3 CAN  OAW  CAQ
CONECT      OAW    2 CAP  H12
CONECT      CAQ    3 CAP  CAT  CAU
CONECT      CAT    4 CAQ  H13  H14  H15
CONECT      CAU    3 CAL  CAQ  H16
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 OAW
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAU
END   
HET    0XV             37
HETNAM     0XV (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-
HETNAM   2 0XV yl)methanone
FORMUL      0XV    C18 H16 O3

RESIDUE   0XW     24
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    4 C01  C03  C04  C08
CONECT      C03    4 N02  H4   H5   H6
CONECT      C04    4 N02  C05  H7   H8
CONECT      C05    4 C04  O06  C07  H9
CONECT      O06    2 C05  H10
CONECT      C07    4 C05  C08  H11  H12
CONECT      C08    4 N02  C07  C09  H13
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 O06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
END   
HET    0XW             24
HETSYN     0XW Betonicine; L-4-Hydroxyproline betaine
HETNAM     0XW (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxyla
HETNAM   2 0XW te
FORMUL      0XW    C7 H13 N O3

RESIDUE   0XX    144
CONECT      C2     3 C3   C7   S1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      N16    3 C20  O17  S1
CONECT      O78    1 C75
CONECT      C75    3 O78  N76  C54
CONECT      N76    3 C75  O77  H9
CONECT      O77    2 N76  H10
CONECT      C54    4 C75  N55  C51  H11
CONECT      N55    3 C54  S60  O56
CONECT      S60    4 N55  O62  C63  O61
CONECT      O62    1 S60
CONECT      C63    3 S60  C68  C64
CONECT      C68    3 C63  C67  H12
CONECT      C67    3 C68  C66  H13
CONECT      C66    3 C67  C69  C65
CONECT      C69    3 C66  C74  C70
CONECT      C74    3 C69  C73  H14
CONECT      C73    3 C74  C72  H15
CONECT      C72    3 C73  C71  H16
CONECT      C71    3 C72  C70  H17
CONECT      C70    3 C69  C71  H18
CONECT      C65    3 C66  C64  H19
CONECT      C64    3 C63  C65  H20
CONECT      O61    1 S60
CONECT      O56    2 N55  C57
CONECT      C57    4 O56  C59  C58  H21
CONECT      C59    4 C57  H22  H23  H24
CONECT      C58    4 C57  H25  H26  H27
CONECT      C51    4 C54  C50  H28  H29
CONECT      C50    4 C51  N49  H30  H31
CONECT      N49    3 C50  C48  H32
CONECT      C48    3 N49  O53  C47
CONECT      O53    1 C48
CONECT      C47    4 C48  C46  H33  H34
CONECT      C46    4 C47  C45  H35  H36
CONECT      C45    4 C46  N44  H37  H38
CONECT      N44    3 C45  C43  H39
CONECT      C43    3 N44  O52  C39
CONECT      O52    1 C43
CONECT      C39    3 C43  C38  C40
CONECT      C38    3 C39  C37  H40
CONECT      C40    3 C39  C41  H41
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C37  H43
CONECT      C37    3 C38  C42  C34
CONECT      C34    3 C37  O35  N33
CONECT      O35    1 C34
CONECT      N33    3 C34  C32  H44
CONECT      C32    4 N33  C31  H45  H46
CONECT      C31    4 C32  C30  H47  H48
CONECT      C30    4 C31  C29  H49  H50
CONECT      C29    3 C30  O36  N28
CONECT      O36    1 C29
CONECT      N28    3 C29  C27  H51
CONECT      C27    4 N28  C26  H52  H53
CONECT      C26    4 C27  C20  H54  H55
CONECT      C20    4 N16  C26  C21  H56
CONECT      C21    3 C20  O25  N22
CONECT      O25    1 C21
CONECT      N22    3 C21  O23  H57
CONECT      O23    2 N22  H58
CONECT      O17    2 N16  C19
CONECT      C19    4 O17  C24  C23  H59
CONECT      C24    4 C19  H60  H61  H62
CONECT      C23    4 C19  H63  H64  H65
CONECT      S1     4 C2   N16  O14  O15
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C10    3 C9   C11  H66
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N76
CONECT      H10    1 O77
CONECT      H11    1 C54
CONECT      H12    1 C68
CONECT      H13    1 C67
CONECT      H14    1 C74
CONECT      H15    1 C73
CONECT      H16    1 C72
CONECT      H17    1 C71
CONECT      H18    1 C70
CONECT      H19    1 C65
CONECT      H20    1 C64
CONECT      H21    1 C57
CONECT      H22    1 C59
CONECT      H23    1 C59
CONECT      H24    1 C59
CONECT      H25    1 C58
CONECT      H26    1 C58
CONECT      H27    1 C58
CONECT      H28    1 C51
CONECT      H29    1 C51
CONECT      H30    1 C50
CONECT      H31    1 C50
CONECT      H32    1 N49
CONECT      H33    1 C47
CONECT      H34    1 C47
CONECT      H35    1 C46
CONECT      H36    1 C46
CONECT      H37    1 C45
CONECT      H38    1 C45
CONECT      H39    1 N44
CONECT      H40    1 C38
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 N33
CONECT      H45    1 C32
CONECT      H46    1 C32
CONECT      H47    1 C31
CONECT      H48    1 C31
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 N28
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C26
CONECT      H55    1 C26
CONECT      H56    1 C20
CONECT      H57    1 N22
CONECT      H58    1 O23
CONECT      H59    1 C19
CONECT      H60    1 C24
CONECT      H61    1 C24
CONECT      H62    1 C24
CONECT      H63    1 C23
CONECT      H64    1 C23
CONECT      H65    1 C23
CONECT      H66    1 C10
END   
HET    0XX            144
HETNAM     0XX N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)a
HETNAM   2 0XX mino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'
HETNAM   3 0XX -(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)am
HETNAM   4 0XX ino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benz
HETNAM   5 0XX ene-1,3-dicarboxamide
FORMUL      0XX    C54 H66 N8 O14 S2

RESIDUE   0XY     30
CONECT      N2     3 C4   C7   H1
CONECT      C5     4 C4   O5   H5   O1
CONECT      C4     4 N2   C5   C3   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O4   H2
CONECT      C1     4 C2   C6   O5   F
CONECT      C6     4 C1   O6   H7   H8
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   H9   H10  H11
CONECT      O3     2 C3   HO3
CONECT      O4     2 C2   H13
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H14
CONECT      O7     1 C7
CONECT      F      1 C1
CONECT      H1     1 N2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      HO3    1 O3
CONECT      H13    1 O4
CONECT      H14    1 O6
CONECT      O1     2 C5   HO1
CONECT      HO1    1 O1
END   
HET    0XY             30
HETSYN     0XY N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydrox
HETSYN   2 0XY ymethyl)tetrahydro-2H-pyran-3-yl]acetamide
HETNAM     0XY 5-fluoro-N-acetyl-alpha-D-glucosamine
FORMUL      0XY    C8 H14 F1 N1 O6

RESIDUE   0XZ     55
CONECT      CL3    1 C27
CONECT      C27    3 CL3  C26  C28
CONECT      C26    3 C27  C25  H1
CONECT      C25    3 C26  C24  H2
CONECT      C28    3 C27  C29  H3
CONECT      C29    3 C28  C24  H4
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 C24  C21  N19  H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  O23  H8   H9
CONECT      O23    2 C22  H10
CONECT      N19    3 C20  C17  H11
CONECT      C17    3 N19  O18  C13
CONECT      O18    1 C17
CONECT      C13    4 C17  C12  N16  C14
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  N10  H14  H15
CONECT      N16    3 C13  H16  H17
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  N10  H21  H22
CONECT      N10    3 C11  C15  C3
CONECT      C3     3 N10  N5   C1
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N4   H23
CONECT      N4     2 C6   C2
CONECT      C1     3 C3   C9   C2
CONECT      C9     3 C1   C8   H24
CONECT      C8     3 C9   N7   H25
CONECT      N7     3 C8   C2   H26
CONECT      C2     3 N4   C1   N7
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 O23
CONECT      H11    1 N19
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N16
CONECT      H17    1 N16
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C6
CONECT      H24    1 C9
CONECT      H25    1 C8
CONECT      H26    1 N7
END   
HET    0XZ             55
HETNAM     0XZ 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(
HETNAM   2 0XZ 7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamid
HETNAM   3 0XZ e
FORMUL      0XZ    C21 H25 Cl1 N6 O2

RESIDUE   0Y0     47
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAS  H6   H7
CONECT      CAS    4 CB   NAR  H8   H9
CONECT      NAR    3 CAS  CAF  H10
CONECT      CAF    4 NAR  CAA  H12  H13
CONECT      CAA    4 CAF  OAE  CAB  H14
CONECT      OAE    2 CAA  CAD
CONECT      CAB    4 CAA  OAH  CAC  H15
CONECT      OAH    2 CAB  H16
CONECT      CAC    4 CAB  OAI  CAD  H17
CONECT      OAI    2 CAC  H18
CONECT      CAD    4 OAE  CAC  N9   H19
CONECT      N9     3 CAD  C8   C4
CONECT      C8     3 N9   N7   H20
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H21
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H22  H23
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 NAR
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAA
CONECT      H15    1 CAB
CONECT      H16    1 OAH
CONECT      H17    1 CAC
CONECT      H18    1 OAI
CONECT      H19    1 CAD
CONECT      H20    1 C8
CONECT      H21    1 C2
CONECT      H22    1 N6
CONECT      H23    1 N6
END   
HET    0Y0             47
HETNAM     0Y0 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenos
HETNAM   2 0Y0 ine
FORMUL      0Y0    C14 H21 N7 O5

RESIDUE   0Y1     67
CONECT      CBC    3 CBG  CBD  CBB
CONECT      CBG    3 CBC  CBH  H1
CONECT      CBH    3 CBG  CBI  H2
CONECT      CBI    3 CBH  CBJ  H3
CONECT      CBJ    3 CBI  CBD  H4
CONECT      CBD    3 CBC  CBJ  NBE
CONECT      NBE    3 CBD  CBF  H5
CONECT      CBF    3 NBE  CBB  H6
CONECT      CBB    3 CBC  CBF  CBA
CONECT      CBA    4 CBB  CAZ  H7   H8
CONECT      CAZ    4 CBA  NAR  H9   H10
CONECT      NAR    3 CAZ  CAS  CAF
CONECT      CAS    4 NAR  CB   H12  H13
CONECT      CB     4 CAS  CA   H14  H15
CONECT      CA     4 CB   C    N    H16
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H17
CONECT      N      3 CA   H18  H19
CONECT      CAF    4 NAR  CAA  H21  H22
CONECT      CAA    4 CAF  OAE  CAB  H23
CONECT      OAE    2 CAA  CAD
CONECT      CAB    4 CAA  OAH  CAC  H24
CONECT      OAH    2 CAB  H25
CONECT      CAC    4 CAB  OAI  CAD  H26
CONECT      OAI    2 CAC  H27
CONECT      CAD    4 OAE  CAC  N9   H28
CONECT      N9     3 CAD  C8   C4
CONECT      C8     3 N9   N7   H29
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H30
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H31  H32
CONECT      H1     1 CBG
CONECT      H2     1 CBH
CONECT      H3     1 CBI
CONECT      H4     1 CBJ
CONECT      H5     1 NBE
CONECT      H6     1 CBF
CONECT      H7     1 CBA
CONECT      H8     1 CBA
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CA
CONECT      H17    1 O
CONECT      H18    1 N
CONECT      H19    1 N
CONECT      H21    1 CAF
CONECT      H22    1 CAF
CONECT      H23    1 CAA
CONECT      H24    1 CAB
CONECT      H25    1 OAH
CONECT      H26    1 CAC
CONECT      H27    1 OAI
CONECT      H28    1 CAD
CONECT      H29    1 C8
CONECT      H30    1 C2
CONECT      H31    1 N6
CONECT      H32    1 N6
END   
HET    0Y1             67
HETNAM     0Y1 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)eth
HETNAM   2 0Y1 yl]amino}-5'-deoxyadenosine
FORMUL      0Y1    C24 H30 N8 O5

RESIDUE   0Y2     66
CONECT      CBC    3 CBG  CBD  CBB
CONECT      CBG    3 CBC  CBH  H1
CONECT      CBH    3 CBG  CBI  H2
CONECT      CBI    3 CBH  CBJ  H3
CONECT      CBJ    3 CBI  CBD  H4
CONECT      CBD    3 CBC  CBJ  S1E
CONECT      S1E    2 CBD  CBF
CONECT      CBF    3 S1E  CBB  H5
CONECT      CBB    3 CBC  CBF  CBA
CONECT      CBA    4 CBB  CAZ  H6   H7
CONECT      CAZ    4 CBA  NAR  H8   H9
CONECT      NAR    3 CAZ  CAS  CAF
CONECT      CAS    4 NAR  CB   H11  H12
CONECT      CB     4 CAS  CA   H13  H14
CONECT      CA     4 CB   C    N    H15
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H16
CONECT      N      3 CA   H17  H18
CONECT      CAF    4 NAR  CAA  H20  H21
CONECT      CAA    4 CAF  OAE  CAB  H22
CONECT      OAE    2 CAA  CAD
CONECT      CAB    4 CAA  OAH  CAC  H23
CONECT      OAH    2 CAB  H24
CONECT      CAC    4 CAB  OAI  CAD  H25
CONECT      OAI    2 CAC  H26
CONECT      CAD    4 OAE  CAC  N9   H27
CONECT      N9     3 CAD  C8   C4
CONECT      C8     3 N9   N7   H28
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H29
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H30  H31
CONECT      H1     1 CBG
CONECT      H2     1 CBH
CONECT      H3     1 CBI
CONECT      H4     1 CBJ
CONECT      H5     1 CBF
CONECT      H6     1 CBA
CONECT      H7     1 CBA
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CA
CONECT      H16    1 O
CONECT      H17    1 N
CONECT      H18    1 N
CONECT      H20    1 CAF
CONECT      H21    1 CAF
CONECT      H22    1 CAA
CONECT      H23    1 CAB
CONECT      H24    1 OAH
CONECT      H25    1 CAC
CONECT      H26    1 OAI
CONECT      H27    1 CAD
CONECT      H28    1 C8
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
END   
HET    0Y2             66
HETNAM     0Y2 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3
HETNAM   2 0Y2 -yl)ethyl]amino}-5'-deoxyadenosine
FORMUL      0Y2    C24 H29 N7 O5 S1

RESIDUE   0Y3    144
CONECT      C2     3 C3   C7   S1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      N16    3 C20  O17  S1
CONECT      O78    1 C75
CONECT      C75    3 O78  N76  C54
CONECT      N76    3 C75  O77  H9
CONECT      O77    2 N76  H10
CONECT      C54    4 C75  N55  C51  H11
CONECT      N55    3 C54  S60  O56
CONECT      S60    4 N55  O62  C63  O61
CONECT      O62    1 S60
CONECT      C63    3 S60  C68  C64
CONECT      C68    3 C63  C67  H12
CONECT      C67    3 C68  C66  H13
CONECT      C66    3 C67  C69  C65
CONECT      C69    3 C66  C74  C70
CONECT      C74    3 C69  C73  H14
CONECT      C73    3 C74  C72  H15
CONECT      C72    3 C73  C71  H16
CONECT      C71    3 C72  C70  H17
CONECT      C70    3 C69  C71  H18
CONECT      C65    3 C66  C64  H19
CONECT      C64    3 C63  C65  H20
CONECT      O61    1 S60
CONECT      O56    2 N55  C57
CONECT      C57    4 O56  C59  C58  H21
CONECT      C59    4 C57  H22  H23  H24
CONECT      C58    4 C57  H25  H26  H27
CONECT      C51    4 C54  C50  H28  H29
CONECT      C50    4 C51  N49  H30  H31
CONECT      N49    3 C50  C48  H32
CONECT      C48    3 N49  O53  C47
CONECT      O53    1 C48
CONECT      C47    4 C48  C46  H33  H34
CONECT      C46    4 C47  C45  H35  H36
CONECT      C45    4 C46  N44  H37  H38
CONECT      N44    3 C45  C43  H39
CONECT      C43    3 N44  O52  C39
CONECT      O52    1 C43
CONECT      C39    3 C43  C38  C40
CONECT      C38    3 C39  C37  H40
CONECT      C40    3 C39  C41  H41
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C37  H43
CONECT      C37    3 C38  C42  C34
CONECT      C34    3 C37  O35  N33
CONECT      O35    1 C34
CONECT      N33    3 C34  C32  H44
CONECT      C32    4 N33  C31  H45  H46
CONECT      C31    4 C32  C30  H47  H48
CONECT      C30    4 C31  C29  H49  H50
CONECT      C29    3 C30  O36  N28
CONECT      O36    1 C29
CONECT      N28    3 C29  C27  H51
CONECT      C27    4 N28  C26  H52  H53
CONECT      C26    4 C27  C20  H54  H55
CONECT      C20    4 N16  C26  C21  H56
CONECT      C21    3 C20  O25  N22
CONECT      O25    1 C21
CONECT      N22    3 C21  O23  H57
CONECT      O23    2 N22  H58
CONECT      O17    2 N16  C19
CONECT      C19    4 O17  C24  C23  H59
CONECT      C24    4 C19  H60  H61  H62
CONECT      C23    4 C19  H63  H64  H65
CONECT      S1     4 C2   N16  O14  O15
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C10    3 C9   C11  H66
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N76
CONECT      H10    1 O77
CONECT      H11    1 C54
CONECT      H12    1 C68
CONECT      H13    1 C67
CONECT      H14    1 C74
CONECT      H15    1 C73
CONECT      H16    1 C72
CONECT      H17    1 C71
CONECT      H18    1 C70
CONECT      H19    1 C65
CONECT      H20    1 C64
CONECT      H21    1 C57
CONECT      H22    1 C59
CONECT      H23    1 C59
CONECT      H24    1 C59
CONECT      H25    1 C58
CONECT      H26    1 C58
CONECT      H27    1 C58
CONECT      H28    1 C51
CONECT      H29    1 C51
CONECT      H30    1 C50
CONECT      H31    1 C50
CONECT      H32    1 N49
CONECT      H33    1 C47
CONECT      H34    1 C47
CONECT      H35    1 C46
CONECT      H36    1 C46
CONECT      H37    1 C45
CONECT      H38    1 C45
CONECT      H39    1 N44
CONECT      H40    1 C38
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 N33
CONECT      H45    1 C32
CONECT      H46    1 C32
CONECT      H47    1 C31
CONECT      H48    1 C31
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 N28
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C26
CONECT      H55    1 C26
CONECT      H56    1 C20
CONECT      H57    1 N22
CONECT      H58    1 O23
CONECT      H59    1 C19
CONECT      H60    1 C24
CONECT      H61    1 C24
CONECT      H62    1 C24
CONECT      H63    1 C23
CONECT      H64    1 C23
CONECT      H65    1 C23
CONECT      H66    1 C10
END   
HET    0Y3            144
HETNAM     0Y3 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-y
HETNAM   2 0Y3 loxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobut
HETNAM   3 0Y3 yl)benzene-1,3-dicarboxamide
FORMUL      0Y3    C54 H66 N8 O14 S2

RESIDUE   0Y4     49
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C7     3 C2   C6   N8
CONECT      C9     3 C11  N8   O10
CONECT      C11    4 C9   H5   H6   H7
CONECT      C13    3 C14  N18  N12
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  N24
CONECT      N18    2 C13  C17
CONECT      C19    3 C20  C22  C17
CONECT      C20    3 C19  N21  H9
CONECT      C22    2 C19  N23
CONECT      N23    1 C22
CONECT      N29    2 C25  C28
CONECT      C30    4 N27  H10  H11  H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C7   C5   H14
CONECT      N8     3 C7   C9   H15
CONECT      O10    1 C9
CONECT      N12    3 C13  C5   H16
CONECT      N16    3 C15  C17  N21
CONECT      C17    3 N18  C19  N16
CONECT      N21    2 C20  N16
CONECT      N24    3 C15  C25  H17
CONECT      C25    3 N29  N24  C26
CONECT      C26    3 C25  N27  H18
CONECT      N27    3 C30  C26  C28
CONECT      C28    3 N29  N27  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C20
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 N8
CONECT      H16    1 N12
CONECT      H17    1 N24
CONECT      H18    1 C26
CONECT      H19    1 C28
END   
HET    0Y4             49
HETNAM     0Y4 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyra
HETNAM   2 0Y4 zolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetami
HETNAM   3 0Y4 de
FORMUL      0Y4    C20 H19 N9 O1

RESIDUE   0Y5     60
CONECT      C26    3 C27  C25  H1
CONECT      C19    3 C18  C20  H2
CONECT      C27    3 C26  C28  H3
CONECT      C18    3 C19  C17  H4
CONECT      C25    3 C26  C24  H5
CONECT      C22    3 C17  C21  H6
CONECT      C29    3 C28  C24  H7
CONECT      C20    3 C19  C21  C34
CONECT      C17    3 C18  C22  C16
CONECT      C28    3 C27  C29  C30
CONECT      C24    3 C25  C29  O23
CONECT      C21    3 C22  C20  O23
CONECT      C3     3 C2   N4   H8
CONECT      C2     3 C3   C8   C1
CONECT      C8     3 C2   N7   O9
CONECT      C5     3 N7   N4   O6
CONECT      C34    3 C20  O35  O36
CONECT      C12    4 C11  C13  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C13    4 C12  N14  H13  H14
CONECT      C15    4 C10  N14  H15  H16
CONECT      C10    4 C11  C15  N4   H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C16    4 C17  N14  H21  H22
CONECT      C30    4 C28  F31  F32  F33
CONECT      N7     3 C8   C5   H23
CONECT      N4     3 C3   C5   C10
CONECT      N14    3 C13  C15  C16
CONECT      O9     1 C8
CONECT      O6     1 C5
CONECT      O35    2 C34  H25
CONECT      O36    1 C34
CONECT      O23    2 C24  C21
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C26
CONECT      H2     1 C19
CONECT      H3     1 C27
CONECT      H4     1 C18
CONECT      H5     1 C25
CONECT      H6     1 C22
CONECT      H7     1 C29
CONECT      H8     1 C3
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C10
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 N7
CONECT      H25    1 O35
END   
HET    0Y5             60
HETNAM     0Y5 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2
HETNAM   2 0Y5 H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phen
HETNAM   3 0Y5 oxy]benzoic acid
FORMUL      0Y5    C25 H24 F3 N3 O5

RESIDUE   0Y7     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C16  H5
CONECT      N1     3 C7   C8   C11
CONECT      C8     4 N1   C9   C10  H6
CONECT      C9     4 C8   O4   H7   H8
CONECT      O4     2 C9   H9
CONECT      C11    3 N1   O1   C12
CONECT      O1     1 C11
CONECT      C12    4 C11  C13  C15  H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    3 C13  O2   O3
CONECT      O2     2 C14  H13
CONECT      O3     1 C14
CONECT      C15    4 C12  C16  H14  H15
CONECT      C16    4 C7   C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C17  C21  H20
CONECT      C10    4 C8   C23  H21  H22
CONECT      C23    4 C10  H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O4
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O2
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C22
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
END   
HET    0Y7             55
HETNAM     0Y7 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2
HETNAM   2 0Y7 S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
FORMUL      0Y7    C23 H25 Cl2 N1 O4

RESIDUE   0Y8     33
CONECT      C1     3 N2   C3   H1
CONECT      N2     2 C1   C4
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 N2   C6   O12
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9   BR1
CONECT      C8     3 C6   C7   H3
CONECT      C9     3 C7   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      BR1    1 C7
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  C14  C17  H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  N16  C18  H9
CONECT      N16    3 C15  C17  H12
CONECT      C17    4 C13  N16  H10  H11
CONECT      C18    3 C15  O19  OXT
CONECT      O19    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 N16
CONECT      OXT    2 C18  HXT
CONECT      HXT    1 OXT
END   
HET    0Y8             33
HETNAM     0Y8 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
FORMUL      0Y8    C14 H13 Br1 N2 O3

RESIDUE   0Y9     18
CONECT      N20    3 C21  H12  H2
CONECT      C21    4 N20  C22  C23  C26
CONECT      C22    4 C21  C23  C24  H13
CONECT      C23    4 C21  C22  H14  H15
CONECT      C24    3 C22  C25  H16
CONECT      C25    3 C24  H17  H18
CONECT      C26    3 C21  O27  OXT
CONECT      O27    1 C26
CONECT      H12    1 N20
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H2     1 N20
CONECT      OXT    2 C26  HXT
CONECT      HXT    1 OXT
END   
HET    0Y9             18
HETNAM     0Y9 (1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid
FORMUL      0Y9    C6 H9 N1 O2

RESIDUE   0YA     14
CONECT      N28    3 S29  H19  H2
CONECT      S29    4 N28  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    4 S29  C33  C34  H20
CONECT      C33    4 C32  C34  H21  H22
CONECT      C34    4 C32  C33  H23  H24
CONECT      H19    1 N28
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H2     1 N28
END   
HET    0YA             14
HETNAM     0YA cyclopropanesulfonamide
FORMUL      0YA    C3 H7 N1 O2 S1

RESIDUE   0YB     72
CONECT      C31    3 C30  C32  H1
CONECT      C24    3 C23  C25  H2
CONECT      C23    3 C24  C22  H3
CONECT      C30    3 C31  C29  H4
CONECT      C32    3 C31  C33  H5
CONECT      C27    3 C22  C26  H6
CONECT      C34    3 C29  C33  H7
CONECT      C25    3 C24  C26  C36
CONECT      C22    3 C23  C27  C16
CONECT      C29    3 C30  C34  O28
CONECT      C26    3 C27  C25  O28
CONECT      C33    3 C32  C34  BR3
CONECT      C3     3 C2   N4   H8
CONECT      C2     3 C3   C8   C1
CONECT      C8     3 C2   N7   O9
CONECT      C5     3 N7   N4   O6
CONECT      C36    3 C25  O37  O38
CONECT      C12    4 C11  C13  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C13    4 C12  N14  H13  H14
CONECT      C15    4 C10  N14  H15  H16
CONECT      C10    4 C11  C15  N4   H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C19    4 C18  H21  H22  H23
CONECT      C20    4 C18  H24  H25  H26
CONECT      C21    4 C18  H27  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C16    4 C22  C17  N14  H32
CONECT      C18    4 C19  C20  C21  C17
CONECT      N7     3 C8   C5   H33
CONECT      N4     3 C3   C5   C10
CONECT      N14    3 C13  C15  C16
CONECT      O9     1 C8
CONECT      O6     1 C5
CONECT      O37    1 C36
CONECT      O38    2 C36  H35
CONECT      O28    2 C29  C26
CONECT      BR3    1 C33
CONECT      H1     1 C31
CONECT      H2     1 C24
CONECT      H3     1 C23
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C27
CONECT      H7     1 C34
CONECT      H8     1 C3
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C10
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C16
CONECT      H33    1 N7
CONECT      H35    1 O38
END   
HET    0YB             72
HETNAM     0YB 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-me
HETNAM   2 0YB thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-
HETNAM   3 0YB 1-yl]butyl}benzoic acid
FORMUL      0YB    C29 H34 Br1 N3 O5

RESIDUE   0YC     16
CONECT      N16    3 C17  H13  H2
CONECT      C17    4 N16  C18  H14  H15
CONECT      C18    3 C17  C22  C26
CONECT      C22    3 C18  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C18  C25  H25
CONECT      H13    1 N16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H2     1 N16
END   
HET    0YC             16
HETNAM     0YC 1-(pyridin-3-yl)methanamine
FORMUL      0YC    C6 H8 N2

RESIDUE   0YD     37
CONECT      C1     4 C2   C12  H1   H2
CONECT      CL1    1 C20
CONECT      C2     4 C1   C3   H4   H5
CONECT      O2     1 C12
CONECT      C3     3 C2   C4   O12
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  H13
CONECT      C12    3 C1   O2   OXT
CONECT      N12    2 C5   O12
CONECT      O12    2 C3   N12
CONECT      C18    3 C9   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL1  C19  C21
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C18  C22  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    0YD             37
HETNAM     0YD 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic
HETNAM   2 0YD  acid
FORMUL      0YD    C18 H14 Cl1 N1 O3

RESIDUE   0YE     27
CONECT      O2     1 C11
CONECT      N3     2 O5   C16
CONECT      O5     2 N3   C27
CONECT      C11    3 O2   C12  OXT
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C27  H18  H19
CONECT      C14    3 C16  C27  H20
CONECT      C16    3 N3   C14  C21
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      C27    3 O5   C13  C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
END   
HET    0YE             27
HETNAM     0YE 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
FORMUL      0YE    C12 H11 N1 O3

RESIDUE   0YF     31
CONECT      C1     4 C2   C14  H1   H2
CONECT      C2     3 C1   O2   OXT
CONECT      O2     1 C2
CONECT      C14    4 C1   C18  H16  H17
CONECT      C15    3 C16  C18  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C19  C30
CONECT      C18    3 C14  C15  C31
CONECT      C19    3 C17  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C27  H21
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C19  C22  H23
CONECT      C27    3 C21  C22  H24
CONECT      C30    3 C17  C31  H25
CONECT      C31    3 C18  C30  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      OXT    2 C2   HXT
CONECT      HXT    1 OXT
END   
HET    0YF             31
HETNAM     0YF 3-(biphenyl-4-yl)propanoic acid
FORMUL      0YF    C15 H14 O2

RESIDUE   0YG     29
CONECT      C      3 O    CA3  O4
CONECT      O      1 C
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  HN2 HN2A
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CA2    3 C2   N2   CB2
CONECT      CA3    4 C    N3   HA3 HA3A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      O4     2 C    H12
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      HOH    1 OH
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H12    1 O4
END   
HET    0YG             29
HETNAM     0YG N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine
FORMUL      0YG    C11 H12 N2 O4

RESIDUE   0YH     64
CONECT      C1     4 C16  H1   H2   H3
CONECT      C2     4 C17  H4   H5   H6
CONECT      C3     4 C26  H7   H8   H9
CONECT      C4     4 C26  H10  H11  H12
CONECT      C5     4 C26  H13  H14  H15
CONECT      C6     4 O34  H16  H17  H18
CONECT      C7     3 C9   C16  H19
CONECT      C8     3 C10  C16  H20
CONECT      C9     3 C7   C18  H21
CONECT      C10    3 C8   C18  H22
CONECT      C11    3 C12  C19  H23
CONECT      C12    3 C11  C20  H24
CONECT      C13    3 C17  C19  H25
CONECT      C14    3 C21  C23  H26
CONECT      C15    3 C22  C24  H27
CONECT      C16    3 C1   C7   C8
CONECT      C17    3 C2   C13  C20
CONECT      C18    3 C9   C10  N32
CONECT      C19    3 C11  C13  O34
CONECT      C20    3 C12  C17  C21
CONECT      C21    3 C14  C20  N28
CONECT      C22    3 C15  C26  N29
CONECT      C23    3 C14  N27  N30
CONECT      C24    3 C15  N31  N32
CONECT      C25    3 N30  N31  O33
CONECT      C26    4 C3   C4   C5   C22
CONECT      N27    3 C23  N28  H28
CONECT      N28    2 C21  N27
CONECT      N29    2 C22  N32
CONECT      N30    3 C23  C25  H29
CONECT      N31    3 C24  C25  H30
CONECT      N32    3 C18  C24  N29
CONECT      O33    1 C25
CONECT      O34    2 C6   C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 N27
CONECT      H29    1 N30
CONECT      H30    1 N31
END   
HET    0YH             64
HETNAM     0YH 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 0YH 3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      0YH    C26 H30 N6 O2

RESIDUE   0YI     29
CONECT      C3     3 C2   N10  N4
CONECT      C5     3 C6   N4   H1
CONECT      C11    4 C12  N10  H2   H3
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      N9     3 C7   H7   H8
CONECT      C17    3 C12  C16  H9
CONECT      C2     3 C3   C7   N1
CONECT      C6     3 C5   N1   H10
CONECT      C7     3 N9   C2   O8
CONECT      N1     2 C2   C6
CONECT      N10    3 C3   C11  H11
CONECT      N4     2 C3   C5
CONECT      O8     1 C7
CONECT      CL1    1 C13
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 N9
CONECT      H8     1 N9
CONECT      H9     1 C17
CONECT      H10    1 C6
CONECT      H11    1 N10
END   
HET    0YI             29
HETNAM     0YI 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
FORMUL      0YI    C12 H11 Cl1 N4 O1

RESIDUE   0YJ     67
CONECT      C1     4 C16  H1   H2   H3
CONECT      C2     4 C24  H4   H5   H6
CONECT      C3     4 C24  H7   H8   H9
CONECT      C4     4 C27  H10  H11  H12
CONECT      C5     4 C27  H13  H14  H15
CONECT      C6     4 C27  H16  H17  H18
CONECT      C7     3 C8   C9   H19
CONECT      C8     3 C7   C18  H20
CONECT      C9     3 C7   C19  H21
CONECT      C10    3 C12  C16  H22
CONECT      C11    3 C13  C16  H23
CONECT      C12    3 C10  C17  H24
CONECT      C13    3 C11  C17  H25
CONECT      C14    3 C18  C20  H26
CONECT      C15    3 C21  C22  H27
CONECT      C16    3 C1   C10  C11
CONECT      C17    3 C12  C13  N33
CONECT      C18    3 C8   C14  C23
CONECT      C19    3 C9   C23  N30
CONECT      C20    3 C14  C25  N28
CONECT      C21    3 C15  C27  N29
CONECT      C22    3 C15  N31  N33
CONECT      C23    3 C18  C19  N28
CONECT      C24    4 C2   C3   N32  H28
CONECT      C25    3 C20  N32  O34
CONECT      C26    3 N30  N31  O35
CONECT      C27    4 C4   C5   C6   C21
CONECT      N28    3 C20  C23  H29
CONECT      N29    2 C21  N33
CONECT      N30    3 C19  C26  H30
CONECT      N31    3 C22  C26  H31
CONECT      N32    3 C24  C25  H32
CONECT      N33    3 C17  C22  N29
CONECT      O34    1 C25
CONECT      O35    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C24
CONECT      H29    1 N28
CONECT      H30    1 N30
CONECT      H31    1 N31
CONECT      H32    1 N32
END   
HET    0YJ             67
HETNAM     0YJ 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca
HETNAM   2 0YJ rbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
FORMUL      0YJ    C27 H32 N6 O2

RESIDUE   0YK     49
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C8   C1   C2
CONECT      C6     3 C4   C3   O25
CONECT      C7     3 C9   N22  H2
CONECT      C8     3 C5   C10  N20
CONECT      C10    3 C8   N21  N22
CONECT      C13    4 C15  C11  H3   H4
CONECT      C15    4 C13  C18  H5   H6
CONECT      C17    4 C16  S26  H7   H8
CONECT      C1     3 C5   C3   H9
CONECT      C2     3 C4   C5   H10
CONECT      C3     3 C6   C1   H11
CONECT      C9     3 C7   C19  N20
CONECT      C11    4 C13  C12  H12  H13
CONECT      C12    4 C11  C14  H14  H15
CONECT      C14    4 C12  C18  H16  H17
CONECT      C16    4 C17  N22  H18  H19
CONECT      C18    4 C15  C14  O25  H20
CONECT      C19    4 C9   H21  H22  H23
CONECT      N20    2 C8   C9
CONECT      N21    2 C10  S26
CONECT      N22    3 C7   C10  C16
CONECT      O23    1 S26
CONECT      O24    1 S26
CONECT      O25    2 C6   C18
CONECT      S26    4 C17  N21  O23  O24
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
END   
HET    0YK             49
HETNAM     0YK 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4}
HETNAM   2 0YK ,5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-diox
HETNAM   3 0YK ide
FORMUL      0YK    C19 H23 N3 O3 S1

RESIDUE   0YL     54
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  OXT
CONECT      C17    4 C25  C16  C18  H10
CONECT      C16    4 C17  C15  H8   H9
CONECT      C14    3 C13  C15  H7
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 C11  C7   H18
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C12  C8   H6
CONECT      C15    3 O1   C16  C14
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C3
CONECT      C2     3 C1   C6   H1
CONECT      C3     3 C1   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C2   C5
CONECT      C18    4 C17  P1   H12  H11
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H31
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      H10    1 C17
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H7     1 C14
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H12    1 C18
CONECT      H11    1 C18
xxCONECT      H31    1 O2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    0YL             54
HETNAM     0YL (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(
HETNAM   2 0YL 3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoi
HETNAM   3 0YL c acid
FORMUL      0YL    C25 H20 Br1 Cl1 N1 O5 P1

RESIDUE   0YN     35
CONECT      C2A    4 C2'  H1   H2   H3
CONECT      C35    4 C5'  C3   H4   H5
CONECT      C2     3 S1   C3   H6
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4   H7   H8   H9
CONECT      C5A    4 C5   C5B  H10  H11
CONECT      C5B    4 C5A  O5G  H12  H13
CONECT      O5G    2 C5B  H14
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 C2A  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4'  H15  H16
CONECT      C5'    3 C35  C4'  C6'
CONECT      C6'    3 N1'  C5'  H17
CONECT      C3     3 C35  C2   C4
CONECT      H1     1 C2A
CONECT      H2     1 C2A
CONECT      H3     1 C2A
CONECT      H4     1 C35
CONECT      H5     1 C35
CONECT      H6     1 C2
CONECT      H7     1 C4A
CONECT      H8     1 C4A
CONECT      H9     1 C4A
CONECT      H10    1 C5A
CONECT      H11    1 C5A
CONECT      H12    1 C5B
CONECT      H13    1 C5B
CONECT      H14    1 O5G
CONECT      H15    1 N4'
CONECT      H16    1 N4'
CONECT      H17    1 C6'
END   
HET    0YN             35
HETNAM     0YN 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylt
HETNAM   2 0YN hiophen-2-yl}ethanol
FORMUL      0YN    C13 H17 N3 O1 S1

RESIDUE   0YO     45
CONECT      C1     3 N2   N1   C5
CONECT      C2     3 C3   N1   H1
CONECT      C3     3 C2   C4   O2
CONECT      C7     3 C8   C5   H2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C8   C12  H6
CONECT      C14    3 C15  N4   C4
CONECT      C15    3 C14  C17  H7
CONECT      C16    3 C20  C17  N4
CONECT      C19    4 C20  N5   H8   H16
CONECT      C20    4 C16  C19  H9   H10
CONECT      C21    4 O2   H11  H12  H13
CONECT      C17    3 C15  C16  C18
CONECT      C18    3 C17  O1   N5
CONECT      O1     1 C18
CONECT      N5     3 C19  C18  H17
CONECT      N4     3 C14  C16  H14
CONECT      C4     3 C3   C14  N2
CONECT      N2     2 C1   C4
CONECT      N1     2 C1   C2
CONECT      C5     3 C1   C7   C6
CONECT      N3     2 C9   C6
CONECT      C6     3 C5   N3   H15
CONECT      O2     2 C3   C21
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N4
CONECT      H15    1 C6
CONECT      H16    1 C19
CONECT      H17    1 N5
END   
HET    0YO             45
HETNAM     0YO 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-t
HETNAM   2 0YO etrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
FORMUL      0YO    C21 H17 N5 O2

RESIDUE   0YP     53
CONECT      C1     3 N1   O1   C16
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      C2     3 N1   C3   C9
CONECT      N2     3 C3   C4   C8
CONECT      O2     1 C3
CONECT      C3     3 C2   N2   O2
CONECT      C4     4 N2   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 N2   C7   H11  H12
CONECT      C9     3 C2   C10  BR1
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  O03
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C10  C14  H17
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  N01
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N01    3 C19  O01  O02
CONECT      O01    1 N01
CONECT      C02    4 O03  H01  H04  H05
CONECT      O02    1 N01
CONECT      O03    2 C11  C02
CONECT      BR1    1 C9
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H01    1 C02
CONECT      H04    1 C02
CONECT      H05    1 C02
END   
HET    0YP             53
HETNAM     0YP N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-
HETNAM   2 0YP 1-yl)prop-1-en-2-yl]-4-nitrobenzamide
FORMUL      0YP    C22 H22 Br1 N3 O5

RESIDUE   0YQ     56
CONECT      O33    1 C31
CONECT      C31    3 O33  O32  C30
CONECT      O32    2 C31  H1
CONECT      C30    4 C31  N25  H2   H3
CONECT      N25    3 C30  C26  C23
CONECT      C26    4 N25  C27  H5   H6
CONECT      C27    3 C26  O29  O28
CONECT      O29    1 C27
CONECT      O28    2 C27  H7
CONECT      C23    4 N25  C22  H8   H9
CONECT      C22    3 C23  O24  N21
CONECT      O24    1 C22
CONECT      N21    3 C22  C20  H10
CONECT      C20    4 N21  C19  H11  H12
CONECT      C19    4 C20  N17  H13  H14
CONECT      N17    3 C19  C16  H15
CONECT      C16    3 N17  O18  C12
CONECT      O18    1 C16
CONECT      C12    4 C16  C11  O13  H16
CONECT      C11    4 C12  O15  C10  H17
CONECT      O15    2 C11  H18
CONECT      C10    4 C11  O14  C9   H19
CONECT      O14    2 C10  H20
CONECT      O13    2 C12  C9
CONECT      C9     4 C10  O13  N5   H21
CONECT      N5     3 C9   C6   C4
CONECT      C6     3 N5   C1   H22
CONECT      C1     3 C6   C2   H23
CONECT      C4     3 N5   O8   N3
CONECT      O8     1 C4
CONECT      N3     3 C4   C2   H24
CONECT      C2     3 C1   N3   O7
CONECT      O7     1 C2
CONECT      H1     1 O32
CONECT      H2     1 C30
CONECT      H3     1 C30
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 O28
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 N21
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N17
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 O15
CONECT      H19    1 C10
CONECT      H20    1 O14
CONECT      H21    1 C9
CONECT      H22    1 C6
CONECT      H23    1 C1
CONECT      H24    1 N3
END   
HET    0YQ             56
HETNAM     0YQ 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydrop
HETNAM   2 0YQ yrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ca
HETNAM   3 0YQ rbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic aci
HETNAM   4 0YQ d (non-preferred name)
FORMUL      0YQ    C17 H23 N5 O11

RESIDUE   0YR     23
CONECT      CAG    4 CAJ  OAB  H1   H2
CONECT      NAH    3 CAI  OAC  H3
CONECT      CAI    3 NAH  CAK  OAA
CONECT      CAJ    4 CAG  CAL  OAD  H4
CONECT      CAK    4 CAI  CAL  OAE  H5
CONECT      CAL    4 CAJ  CAK  OAF  H6
CONECT      OAB    2 CAG  H7
CONECT      OAD    2 CAJ  H8
CONECT      OAF    2 CAL  H9
CONECT      OAE    2 CAK  H10
CONECT      OAA    1 CAI
CONECT      OAC    2 NAH  H11
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 NAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 OAB
CONECT      H8     1 OAD
CONECT      H9     1 OAF
CONECT      H10    1 OAE
CONECT      H11    1 OAC
END   
HET    0YR             23
HETSYN     0YR D-ribonohydroxamate
HETNAM     0YR (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide
FORMUL      0YR    C5 H11 N1 O6

RESIDUE   0YS     53
CONECT      O7     1 C17
CONECT      C17    3 O7   O8   C9
CONECT      O8     2 C17  H1
CONECT      C9     4 C17  N1   C8   H2
CONECT      N1     3 C9   C10  H3
CONECT      C10    3 N1   C11  O5
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H4
CONECT      C15    3 C16  CL1  C14
CONECT      CL1    1 C15
CONECT      C14    3 C15  O6   C13
CONECT      O6     2 C14  H5
CONECT      C13    3 C14  CL   C12
CONECT      CL     1 C13
CONECT      C12    3 C11  C13  H6
CONECT      O5     1 C10
CONECT      C8     4 C9   C7   H7   H8
CONECT      C7     4 C8   C6   N2   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C5     4 C6   C3   H12  H13
CONECT      N2     3 C7   C3   H14
CONECT      C3     4 C5   N2   C4   C2
CONECT      C4     3 C3   O4   O3
CONECT      O4     2 C4   H16
CONECT      O3     1 C4
CONECT      C2     4 C3   O2   C    H17
CONECT      O2     2 C2   H18
CONECT      C      4 C2   N    C1   H19
CONECT      N      3 C    H20  H21
CONECT      C1     3 C    O    O1
CONECT      O      2 C1   H23
CONECT      O1     1 C1
CONECT      H1     1 O8
CONECT      H2     1 C9
CONECT      H3     1 N1
CONECT      H4     1 C16
CONECT      H5     1 O6
CONECT      H6     1 C12
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 N2
CONECT      H16    1 O4
CONECT      H17    1 C2
CONECT      H18    1 O2
CONECT      H19    1 C
CONECT      H20    1 N
CONECT      H21    1 N
CONECT      H23    1 O
END   
HET    0YS             53
HETSYN     0YS (-)-kaitocephalin
HETNAM     0YS (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2
HETNAM   2 0YS S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]et
HETNAM   3 0YS hyl}-L-proline
FORMUL      0YS    C18 H21 Cl2 N3 O9

RESIDUE   0YT     30
CONECT      C1     4 C2   S5   O1   H1
CONECT      C2     4 C1   N2   C3   H3
CONECT      N2     3 C2   C7   H4
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H5   H6   H7
CONECT      C3     4 C2   O3   C4   H8
CONECT      O3     2 C3   H9
CONECT      C4     4 C3   O4   C5   H10
CONECT      O4     2 C4   H11
CONECT      C5     4 C4   C6   S5   H12
CONECT      C6     4 C5   O6   H13  H14
CONECT      O6     2 C6   H15
CONECT      S5     2 C1   C5
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C3
CONECT      H9     1 O3
CONECT      H10    1 C4
CONECT      H11    1 O4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 O6
CONECT      O1     2 C1   H2
CONECT      H1     1 C1
CONECT      H2     1 O1
END   
HET    0YT             30
HETSYN     0YT 2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose; 2-
HETSYN   2 0YT acetamido-2-deoxy-5-thio-beta-D-glucose; 2-acetamido-2-
HETSYN   3 0YT deoxy-5-thio-D-glucose; 2-acetamido-2-deoxy-5-thio-gluc
HETSYN   4 0YT ose
HETNAM     0YT 2-acetamido-2-deoxy-5-thio-beta-D-glucopyranose
FORMUL      0YT    C8 H15 N1 O5 S1

RESIDUE   0YU     58
CONECT      NAU    3 CAQ  CBC  H1
CONECT      CAQ    3 NAU  CAS  H2
CONECT      CAS    3 CAQ  NAY  H3
CONECT      NAY    2 CAS  CBC
CONECT      CBC    3 NAU  NAY  CBG
CONECT      CBG    3 CBC  CAL  CAK
CONECT      CAL    3 CBG  CAH  H5
CONECT      CAH    3 CAL  CBE  H6
CONECT      CAK    3 CBG  CAG  H7
CONECT      CAG    3 CAK  CBE  H8
CONECT      CBE    3 CAH  CAG  NAW
CONECT      NAW    3 CBE  CBA  H9
CONECT      CBA    3 NAW  OAB  CBI
CONECT      OAB    1 CBA
CONECT      CBI    3 CBA  CBJ  CAN
CONECT      CBJ    3 CBI  CAO  NBK
CONECT      CAO    3 CBJ  CBH  H10
CONECT      NBK    3 CBJ  OAD  OAC
CONECT      OAD    1 NBK
CONECT      OAC    1 NBK
CONECT      CAN    3 CBI  CAM  H11
CONECT      CAM    3 CAN  CBH  H12
CONECT      CBH    3 CAO  CAM  CAZ
CONECT      CAZ    3 CBH  OAA  NAV
CONECT      OAA    1 CAZ
CONECT      NAV    3 CAZ  CBD  H13
CONECT      CBD    3 NAV  CAF  CAE
CONECT      CAF    3 CBD  CAJ  H14
CONECT      CAJ    3 CAF  CBF  H15
CONECT      CAE    3 CBD  CAI  H16
CONECT      CAI    3 CAE  CBF  H17
CONECT      CBF    3 CAJ  CAI  CBB
CONECT      CBB    3 CBF  NAX  NAT
CONECT      NAX    2 CBB  CAR
CONECT      CAR    4 NAX  CAP  H21  H22
CONECT      CAP    4 CAR  NAT  H23  H24
CONECT      NAT    3 CBB  CAP  H25
CONECT      H1     1 NAU
CONECT      H2     1 CAQ
CONECT      H3     1 CAS
CONECT      H5     1 CAL
CONECT      H6     1 CAH
CONECT      H7     1 CAK
CONECT      H8     1 CAG
CONECT      H9     1 NAW
CONECT      H10    1 CAO
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 NAV
CONECT      H14    1 CAF
CONECT      H15    1 CAJ
CONECT      H16    1 CAE
CONECT      H17    1 CAI
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 NAT
END   
HET    0YU             58
HETNAM     0YU N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(
HETNAM   2 0YU 1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxami
HETNAM   3 0YU de
FORMUL      0YU    C26 H21 N7 O4

RESIDUE   0YV     52
CONECT      NAA    3 CAS  H1   H2
CONECT      CAS    4 NAA  CAU  H4   H5
CONECT      CAU    4 CAS  CBC  H6   H7
CONECT      CBC    3 CAU  CAQ  CAN
CONECT      CAQ    3 CBC  CBA  H8
CONECT      CAN    3 CBC  CAW  H9
CONECT      CAW    3 CAN  BRC  CAL
CONECT      BRC    1 CAW
CONECT      CAL    3 CAW  CBA  H10
CONECT      CBA    3 CAQ  CAL  CAG
CONECT      CAG    2 CBA  CAE
CONECT      CAE    2 CAG  CAY
CONECT      CAY    3 CAE  CAP  CAJ
CONECT      CAP    3 CAY  CAZ  H11
CONECT      CAJ    3 CAY  CAI  H12
CONECT      CAI    3 CAJ  CAK  H13
CONECT      CAK    3 CAI  CAZ  H14
CONECT      CAZ    3 CAP  CAK  CAF
CONECT      CAF    2 CAZ  CAH
CONECT      CAH    2 CAF  CBB
CONECT      CBB    3 CAH  CAR  CAM
CONECT      CAR    3 CBB  CBD  H15
CONECT      CAM    3 CBB  CAX  H16
CONECT      CAX    3 CAM  BRD  CAO
CONECT      BRD    1 CAX
CONECT      CAO    3 CAX  CBD  H17
CONECT      CBD    3 CAR  CAO  CAV
CONECT      CAV    4 CBD  CAT  H18  H19
CONECT      CAT    4 CAV  NAB  H20  H21
CONECT      NAB    3 CAT  H22  H23
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAQ
CONECT      H9     1 CAN
CONECT      H10    1 CAL
CONECT      H11    1 CAP
CONECT      H12    1 CAJ
CONECT      H13    1 CAI
CONECT      H14    1 CAK
CONECT      H15    1 CAR
CONECT      H16    1 CAM
CONECT      H17    1 CAO
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 NAB
CONECT      H23    1 NAB
END   
HET    0YV             52
HETNAM     0YV 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzen
HETNAM   2 0YV e-3,1-diyl)]}diethanamine
FORMUL      0YV    C26 H22 Br2 N2

RESIDUE   0YW     62
CONECT      OAB    1 CAY
CONECT      CAY    3 OAB  OAE  CBE
CONECT      OAE    2 CAY  H1
CONECT      CBE    3 CAY  CAM  CBD
CONECT      CAM    3 CBE  CBC  H2
CONECT      CBC    3 CAM  NBF  CAJ
CONECT      NBF    3 CBC  OAF  OAD
CONECT      OAF    1 NBF
CONECT      OAD    1 NBF
CONECT      CAJ    3 CBC  CAK  H3
CONECT      CAK    3 CAJ  CBD  H4
CONECT      CBD    3 CBE  CAK  NAW
CONECT      NAW    3 CBD  CAZ  H5
CONECT      CAZ    3 NAW  OAC  CBB
CONECT      OAC    1 CAZ
CONECT      CBB    3 CAZ  CAL  CAI
CONECT      CAL    3 CBB  CBA  H6
CONECT      CAI    3 CBB  CAG  H7
CONECT      CAG    3 CAI  CAH  H8
CONECT      CAH    3 CAG  CBA  H9
CONECT      CBA    3 CAL  CAH  OAX
CONECT      OAX    2 CBA  CAV
CONECT      CAV    4 OAX  CAU  H10  H11
CONECT      CAU    4 CAV  CAT  H12  H13
CONECT      CAT    4 CAU  CAS  H14  H15
CONECT      CAS    4 CAT  CAR  H16  H17
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  CAO  H22  H23
CONECT      CAO    4 CAP  CAN  H24  H25
CONECT      CAN    4 CAO  CAA  H26  H27
CONECT      CAA    4 CAN  H28  H29  H30
CONECT      H1     1 OAE
CONECT      H2     1 CAM
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 NAW
CONECT      H6     1 CAL
CONECT      H7     1 CAI
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
END   
HET    0YW             62
HETNAM     0YW 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
FORMUL      0YW    C24 H30 N2 O6

RESIDUE   0YX     56
CONECT      OAC    2 PBB  H1
CONECT      PBB    4 OAC  OAD  OAB  CBA
CONECT      OAD    2 PBB  H2
CONECT      OAB    1 PBB
CONECT      CBA    3 PBB  CAL  CAZ
CONECT      CAL    3 CBA  CAW  H3
CONECT      CAW    3 CAL  BRE  CAI
CONECT      BRE    1 CAW
CONECT      CAI    3 CAW  CAJ  H4
CONECT      CAJ    3 CAI  CAZ  H5
CONECT      CAZ    3 CBA  CAJ  OAV
CONECT      OAV    2 CAZ  CAT
CONECT      CAT    4 OAV  CAX  H6   H7
CONECT      CAX    3 CAT  CAK  CAG
CONECT      CAK    3 CAX  CAY  H8
CONECT      CAG    3 CAX  CAF  H9
CONECT      CAF    3 CAG  CAH  H10
CONECT      CAH    3 CAF  CAY  H11
CONECT      CAY    3 CAK  CAH  OAU
CONECT      OAU    2 CAY  CAS
CONECT      CAS    4 OAU  CAR  H12  H13
CONECT      CAR    4 CAS  CAQ  H14  H15
CONECT      CAQ    4 CAR  CAP  H16  H17
CONECT      CAP    4 CAQ  CAO  H18  H19
CONECT      CAO    4 CAP  CAN  H20  H21
CONECT      CAN    4 CAO  CAM  H22  H23
CONECT      CAM    4 CAN  CAA  H24  H25
CONECT      CAA    4 CAM  H26  H27  H28
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAD
CONECT      H3     1 CAL
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAK
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    0YX             56
HETNAM     0YX (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic a
HETNAM   2 0YX cid
FORMUL      0YX    C21 H28 Br1 O5 P1

RESIDUE   0YY     47
CONECT      OAB    1 CAS
CONECT      CAS    3 OAB  OAD  CAU
CONECT      OAD    2 CAS  H1
CONECT      CAU    3 CAS  OAE  CAF
CONECT      OAE    2 CAU  H2
CONECT      CAF    3 CAU  CAT  H3
CONECT      CAT    3 CAF  OAC  CAW
CONECT      OAC    1 CAT
CONECT      CAW    3 CAT  CAJ  CAI
CONECT      CAJ    3 CAW  CAH  H4
CONECT      CAH    3 CAJ  CAV  H5
CONECT      CAI    3 CAW  CAG  H6
CONECT      CAG    3 CAI  CAV  H7
CONECT      CAV    3 CAH  CAG  OAR
CONECT      OAR    2 CAV  CAQ
CONECT      CAQ    4 OAR  CAP  H8   H9
CONECT      CAP    4 CAQ  CAO  H10  H11
CONECT      CAO    4 CAP  CAN  H12  H13
CONECT      CAN    4 CAO  CAM  H14  H15
CONECT      CAM    4 CAN  CAL  H16  H17
CONECT      CAL    4 CAM  CAK  H18  H19
CONECT      CAK    4 CAL  CAA  H20  H21
CONECT      CAA    4 CAK  H22  H23  H24
CONECT      H1     1 OAD
CONECT      H2     1 OAE
CONECT      H3     1 CAF
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAG
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
END   
HET    0YY             47
HETNAM     0YY (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic 
HETNAM   2 0YY acid
FORMUL      0YY    C18 H24 O5

RESIDUE   0YZ     53
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  OAD  CAW
CONECT      OAD    2 CAU  H1
CONECT      CAW    3 CAU  OAE  CAF
CONECT      OAE    2 CAW  H2
CONECT      CAF    3 CAW  CAV  H3
CONECT      CAV    3 CAF  OAC  CAY
CONECT      OAC    1 CAV
CONECT      CAY    3 CAV  CAJ  CAI
CONECT      CAJ    3 CAY  CAX  H4
CONECT      CAI    3 CAY  CAG  H5
CONECT      CAG    3 CAI  CAH  H6
CONECT      CAH    3 CAG  CAX  H7
CONECT      CAX    3 CAJ  CAH  OAT
CONECT      OAT    2 CAX  CAS
CONECT      CAS    4 OAT  CAR  H8   H9
CONECT      CAR    4 CAS  CAQ  H10  H11
CONECT      CAQ    4 CAR  CAP  H12  H13
CONECT      CAP    4 CAQ  CAO  H14  H15
CONECT      CAO    4 CAP  CAN  H16  H17
CONECT      CAN    4 CAO  CAM  H18  H19
CONECT      CAM    4 CAN  CAL  H20  H21
CONECT      CAL    4 CAM  CAK  H22  H23
CONECT      CAK    4 CAL  CAA  H24  H25
CONECT      CAA    4 CAK  H26  H27  H28
CONECT      H1     1 OAD
CONECT      H2     1 OAE
CONECT      H3     1 CAF
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    0YZ             53
HETNAM     0YZ (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic 
HETNAM   2 0YZ acid
FORMUL      0YZ    C20 H28 O5

RESIDUE   0Z0     52
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      N2     3 C3   C11  HN1
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN1    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0Z0             52
HETSYN     0Z0 TFAP
HETNAM     0Z0 N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethy
HETNAM   2 0Z0 l)phenyl]-L-alaninamide
FORMUL      0Z0    C21 H19 F6 N3 O3

RESIDUE   0Z1     64
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  CD1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N11
CONECT      O2     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 N1   CG1 HD21 HD31
CONECT      C11    3 N11  C21  C6
CONECT      N11    3 C3   C11 HN11
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT     HN11    1 N11
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0Z1             64
HETNAM     0Z1 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy
HETNAM   2 0Z1 lethyl)phenyl]-L-prolinamide
FORMUL      0Z1    C22 H32 F3 N4 O3 1+

RESIDUE   0Z2     51
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      N2     3 C3   C11  HN1
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN1    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0Z2             51
HETSYN     0Z2 TFLA
HETNAM     0Z2 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phen
HETNAM   2 0Z2 yl]-L-alaninamide
FORMUL      0Z2    C18 H21 F6 N3 O3

RESIDUE   0Z3     70
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N11
CONECT      O2     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C11    3 N11  C21  C6
CONECT      N11    3 C3   C11 HN11
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ     1 CZ
CONECT     HN11    1 N11
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0Z3             70
HETNAM     0Z3 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy
HETNAM   2 0Z3 lethyl)phenyl]-L-phenylalaninamide
FORMUL      0Z3    C26 H34 F3 N4 O3 1+

RESIDUE   0Z4     69
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N11
CONECT      O2     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C11    3 N11  C21  C6
CONECT      N11    3 C3   C11 HN11
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN11    1 N11
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0Z4             69
HETNAM     0Z4 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy
HETNAM   2 0Z4 lethyl)phenyl]-L-leucinamide
FORMUL      0Z4    C23 H36 F3 N4 O3 1+

RESIDUE   0Z6     71
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     4 CA2  O2   C3   H35
CONECT      O2     2 C2   H36
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     4 CG2  NE  HD22  HD3
CONECT      NE     3 CD   CZ2  HE
CONECT      CZ2    3 NE   NH1  NH2
CONECT      NH1    3 CZ2 HH11 HH12
CONECT      NH2    3 CZ2 HH21 HH22
CONECT      C3     4 C2   CL   H11  H21
CONECT      CL     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H3     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HD22    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C3
CONECT      H21    1 C3
CONECT      H35    1 C2
CONECT      H36    1 O2
END   
HET    0Z6             71
HETSYN     0Z6 FFRCK
HETNAM     0Z6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino
HETNAM   2 0Z6 }-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
FORMUL      0Z6    C25 H36 Cl1 N6 O3 1+

RESIDUE   0Z7     76
CONECT      C1     4 C2   H1   H2   CL1
CONECT      C2     4 C1   C21  O3   H4
CONECT      C3     3 C13  O2   N3
CONECT      N1     3 C4   C26  H5
CONECT      C4     4 N1   C5   C6   H6
CONECT      C5     3 C4   O1   N2
CONECT      O1     1 C5
CONECT      C6     4 C4   C7   H7   H8
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   C10  H9
CONECT      C9     3 C7   C11  H10
CONECT      C10    3 C8   C12  H11
CONECT      C11    3 C9   C12  H12
CONECT      C12    3 C10  C11  H13
CONECT      N2     3 C5   C13  H14
CONECT      C13    4 C3   N2   C14  H15
CONECT      O2     1 C3
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C18  H18
CONECT      C17    3 C15  C19  H19
CONECT      C18    3 C16  C20  H20
CONECT      C19    3 C17  C20  H21
CONECT      C20    3 C18  C19  H22
CONECT      N3     3 C3   C21  H23
CONECT      C21    4 C2   N3   C22  H24
CONECT      O3     2 C2   H25
CONECT      C22    4 C21  C23  H26  H27
CONECT      C23    4 C22  C24  H28  H29
CONECT      C24    4 C23  N4   H30  H31
CONECT      N4     3 C24  C25  H32
CONECT      C25    3 N4   N5   N6
CONECT      N5     3 C25  H33  H34
CONECT      N6     3 C25  H35  H39
CONECT      C26    3 N1   O4   C27
CONECT      O4     1 C26
CONECT      C27    4 C26  H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N2
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 N3
CONECT      H24    1 C21
CONECT      H25    1 O3
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 N4
CONECT      H33    1 N5
CONECT      H34    1 N5
CONECT      H35    1 N6
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      CL1    1 C1
CONECT      H39    1 N6
END   
HET    0Z7             76
HETNAM     0Z7 N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-
HETNAM   2 0Z7 chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
FORMUL      0Z7    C27 H38 Cl1 N6 O4 1+

RESIDUE   0Z9     50
CONECT      O4     2 C11  C10
CONECT      O5     1 C10
CONECT      C11    4 O4   C12  H19  H20
CONECT      C12    3 C11  C15  C16
CONECT      C13    3 C14  C17  H21
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C12  C14  H23
CONECT      C16    3 C12  C17  H24
CONECT      C17    3 C13  C16  H25
CONECT      C10    3 O4   O5   N
CONECT      N      3 C10  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  HN1
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   OH   HN2
CONECT      OH     2 N2   HO
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    0Z9             50
HETNAM     0Z9 N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamid
HETNAM   2 0Z9 e
FORMUL      0Z9    C17 H25 N3 O5

RESIDUE   0ZA     49
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C5   C1
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C6   C2   H3
CONECT      C10    3 C3   N9   N13
CONECT      N9     2 C10  C8
CONECT      C8     4 N9   C11  C12  C7
CONECT      C11    4 C8   H4   H5   H6
CONECT      C12    4 C8   H7   H8   H9
CONECT      C7     4 C2   C8   H10  H11
CONECT      N13    3 C10  C14  H12
CONECT      C14    4 N13  C25  C18  H13
CONECT      C25    3 C14  N24  N27
CONECT      N24    2 C25  C29
CONECT      C29    3 N24  O28  O26
CONECT      O28    1 C29
CONECT      O26    2 C29  N27
CONECT      N27    3 C25  O26  H14
CONECT      C18    4 C14  C19  H15  H16
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C23  C21  H19
CONECT      C21    3 C22  C20  H20
CONECT      C20    3 C19  C21  H21
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 N27
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C20
END   
HET    0ZA             49
HETNAM     0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli
HETNAM   2 0ZA n-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
FORMUL      0ZA    C21 H21 Cl1 N4 O2

RESIDUE   0ZB     52
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1  OD1  OD2
CONECT      OD1    1 CG1
CONECT      OD2    2 CG1  HD2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C11  H1   H2A
CONECT      C11    3 C3   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HD2    1 OD2
CONECT      HN2    1 N2
CONECT      H1     1 C3
CONECT      H2A    1 C3
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0ZB             52
HETNAM     0ZB N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentan
HETNAM   2 0ZB oyl]-L-alpha-asparagine
FORMUL      0ZB    C18 H25 N3 O6

RESIDUE   0ZC     56
CONECT      N      3 CA   C2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      C2     3 N    O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   O8   C5
CONECT      O8     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O8   C6   H7
CONECT      N1     3 C    CA1  C9
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  HB1 HB21
CONECT      CG1    3 CB1 CD21 CD11
CONECT     CD21    3 CG1  CE2  CE3
CONECT      CE2    3CD21  NE1  CZ2
CONECT      CE3    3CD21  CZ3  HE3
CONECT     CD11    3 CG1  NE1  C9
CONECT      NE1    3 CE2 CD11  HNE
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C9     4 N1  CD11  H91  H92
CONECT      C1     3 CA1  O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      HE3    1 CE3
CONECT      HNE    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
END   
HET    0ZC             56
HETSYN     0ZC Furoyl-LeusycloTrp; Po1656
HETNAM     0ZC (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrah
HETNAM   2 0ZC ydro-1H-beta-carboline-3-carboxylic acid
FORMUL      0ZC    C23 H25 N3 O5

RESIDUE   0ZD    112
CONECT      O62    2 C60  H1
CONECT      C60    3 O62  O61  C56
CONECT      O61    1 C60
CONECT      C56    4 C60  C57  N40  H2
CONECT      C57    4 C56  C59  C58  H3
CONECT      C59    4 C57  H4   H5   H6
CONECT      C58    4 C57  H7   H8   H9
CONECT      N40    3 C56  S41  C39
CONECT      S41    4 N40  O43  C45  O42
CONECT      O43    1 S41
CONECT      C45    3 S41  C5A  C46
CONECT      C5A    3 C45  C49  H10
CONECT      C49    3 C5A  C48  H11
CONECT      C48    3 C49  C50  C47
CONECT      C50    3 C48  C55  C51
CONECT      C55    3 C50  C54  H12
CONECT      C54    3 C55  C53  H13
CONECT      C53    3 C54  C52  H14
CONECT      C52    3 C53  C51  H15
CONECT      C51    3 C50  C52  H16
CONECT      C47    3 C48  C46  H17
CONECT      C46    3 C45  C47  H18
CONECT      O42    1 S41
CONECT      C39    4 N40  C38  H19  H20
CONECT      C38    4 C39  N37  H21  H22
CONECT      N37    3 C38  C35  H23
CONECT      C35    3 N37  O36  C33
CONECT      O36    1 C35
CONECT      C33    3 C35  C32  C34
CONECT      C32    3 C33  C31  H24
CONECT      C31    3 C32  C30  H25
CONECT      C30    3 C31  C29  H26
CONECT      C34    3 C33  C29  H27
CONECT      C29    3 C30  C34  C27
CONECT      C27    3 C29  O28  N26
CONECT      O28    1 C27
CONECT      N26    3 C27  C25  H28
CONECT      C25    4 N26  C24  H29  H30
CONECT      C24    4 C25  N16  H31  H32
CONECT      N16    3 C24  C17  S13
CONECT      C17    4 N16  C21  C18  H33
CONECT      C21    3 C17  O23  O22
CONECT      O23    2 C21  H34
CONECT      O22    1 C21
CONECT      C18    4 C17  C20  C19  H35
CONECT      C20    4 C18  H36  H37  H38
CONECT      C19    4 C18  H39  H40  H41
CONECT      S13    4 N16  O14  O15  C10
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C10    3 S13  C9   C11
CONECT      C9     3 C10  C8   H42
CONECT      C8     3 C9   C7   H43
CONECT      C11    3 C10  C12  H44
CONECT      C12    3 C11  C7   H45
CONECT      C7     3 C8   C12  C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H46
CONECT      C5     3 C6   C4   H47
CONECT      C4     3 C5   C3   H48
CONECT      C3     3 C4   C2   H49
CONECT      C2     3 C1   C3   H50
CONECT      H1     1 O62
CONECT      H2     1 C56
CONECT      H3     1 C57
CONECT      H4     1 C59
CONECT      H5     1 C59
CONECT      H6     1 C59
CONECT      H7     1 C58
CONECT      H8     1 C58
CONECT      H9     1 C58
CONECT      H10    1 C5A
CONECT      H11    1 C49
CONECT      H12    1 C55
CONECT      H13    1 C54
CONECT      H14    1 C53
CONECT      H15    1 C52
CONECT      H16    1 C51
CONECT      H17    1 C47
CONECT      H18    1 C46
CONECT      H19    1 C39
CONECT      H20    1 C39
CONECT      H21    1 C38
CONECT      H22    1 C38
CONECT      H23    1 N37
CONECT      H24    1 C32
CONECT      H25    1 C31
CONECT      H26    1 C30
CONECT      H27    1 C34
CONECT      H28    1 N26
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C17
CONECT      H34    1 O23
CONECT      H35    1 C18
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C19
CONECT      H42    1 C9
CONECT      H43    1 C8
CONECT      H44    1 C11
CONECT      H45    1 C12
CONECT      H46    1 C6
CONECT      H47    1 C5
CONECT      H48    1 C4
CONECT      H49    1 C3
CONECT      H50    1 C2
END   
HET    0ZD            112
HETNAM     0ZD N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-met
HETNAM   2 0ZD hyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxam
HETNAM   3 0ZD ide
FORMUL      0ZD    C46 H50 N4 O10 S2

RESIDUE   0ZE     78
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   C10
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C2   C5   C9
CONECT      N2     3 C8  HN21 HN22
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    C17  H37
CONECT      O      2 C    H38
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C17    3 C    N11  S1
CONECT      N11    2 C17  C21
CONECT      C21    3 N11  C31  C71
CONECT      C31    3 C21  C41  H3
CONECT      C41    3 C31  C51  H4
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H6
CONECT      C71    3 C21  C61  S1
CONECT      S1     2 C17  C71
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H3     1 C31
CONECT      H4     1 C41
CONECT      H51    1 C51
CONECT      H6     1 C61
CONECT      H37    1 C
CONECT      H38    1 O
END   
HET    0ZE             78
HETSYN     0ZE MOL-168
HETNAM     0ZE [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmeth
HETNAM   2 0ZE yl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]
HETNAM   3 0ZE -5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-aza
HETNAM   4 0ZE nyl-methylidene]azanium
FORMUL      0ZE    C29 H38 N7 O3 S1 1+

RESIDUE   0ZG     58
CONECT      S      4 O1S  O2S  C1   N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C4   H1   H2A  H3A
CONECT      N1     3 C21  C61  C7
CONECT      C21    4 N1   C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N1   C51  H61  H62
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C7   CB   HA
CONECT      C7     3 N1   CA   O
CONECT      O      1 C7
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CF     3 CE1  NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
END   
HET    0ZG             58
HETSYN     0ZG 4-TAPAP
HETNAM     0ZG 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-pip
HETNAM   2 0ZG eridin-1-ylpropyl]benzenecarboximidamide
FORMUL      0ZG    C22 H28 N4 O3 S1

RESIDUE   0ZI     74
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA   H
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    N11
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N11    3 C    C21  C61
CONECT      C21    4 N11  C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  C1'  H41
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      C1'    4 C41  C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    0ZI             74
HETSYN     0ZI DAPA
HETNAM     0ZI amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo
HETNAM   2 0ZI nyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}
HETNAM   3 0ZI methaniminium
FORMUL      0ZI    C25 H39 N6 O3 S1 1+

RESIDUE   0ZJ     71
CONECT      C1     3 O2   C2   N
CONECT      O2     1 C1
CONECT      C2     4 C1   S2   H21  H22
CONECT      S2     2 C2   HS2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O1   N2
CONECT      O1     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG1 HD21  HD3
CONECT      N2     3 C3   CA2  H1
CONECT      CA2    4 N2   C4   CB2  HA2
CONECT      C4     4 CA2  O3   CM   H35
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD3 HG21 HG31
CONECT      CD3    4 CG2  NE  HD22 HD31
CONECT      NE     3 CD3  CZ1  HE
CONECT      CZ1    3 NE   NH1  NH2
CONECT      NH1    3 CZ1  HH1  H34
CONECT      NH2    3 CZ1 HH21 HH22
CONECT      O3     2 C4   H36
CONECT      CM     4 C4   CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS2    1 S2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT     HD21    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      H35    1 C4
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT     HG21    1 CG2
CONECT     HG31    1 CG2
CONECT     HD22    1 CD3
CONECT     HD31    1 CD3
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H36    1 O3
CONECT      H34    1 NH1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0ZJ             71
HETSYN     0ZJ ATA-FPR-CH2Cl; ATA-PPACK
HETNAM     0ZJ N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(
HETNAM   2 0ZJ iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-pr
HETNAM   3 0ZJ olinamide
FORMUL      0ZJ    C23 H36 Cl N6 O4 S

RESIDUE   0ZL     93
CONECT      C3     4 C4   H31  H32  H33
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C1
CONECT      C1     3 O2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O3   N2
CONECT      O3     1 C2
CONECT      CB1    4 CA1  CG1  HB2  HB3
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      C11    4 N2   C21  C7'  H11
CONECT      N2     3 C2   C11  HN2
CONECT      C21    4 C11  O21  C31  H2
CONECT      O21    2 C21  HO2
CONECT      C31    4 C21  O31  C41  H3
CONECT      O31    2 C31  HO3
CONECT      C41    4 C31  C5  H411 H421
CONECT      C5     4 C41  C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C7'    4 C11  C1' H7'1 H7'2
CONECT      C1'    4 C7'  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H2     1 C21
CONECT      HO2    1 O21
CONECT      H3     1 C31
CONECT      HO3    1 O31
CONECT     H411    1 C41
CONECT     H421    1 C41
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    0ZL             93
HETNAM     0ZL N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexyl
HETNAM   2 0ZL methyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
FORMUL      0ZL    C29 H55 N3 O6

RESIDUE   0ZN     68
CONECT      CA     4 CB1  CB2  N    HA2
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      N      3 CA   CA1  H
CONECT      CA1    4 N    C    CB   HA
CONECT      C      3 CA1  O    N1
CONECT      O      1 C
CONECT      CB     4 CA1  CG1  HB2  HB3
CONECT      CG1    4 CB   CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      N1     3 C    CA2  H1
CONECT      CA2    4 N1   C1   CB3  HA1
CONECT      C1     3 CA2  O1   OXT
CONECT      O1     1 C1
CONECT      CB3    4 CA2  CG2 HB21 HB31
CONECT      CG2    3 CB3 CD11 CD21
CONECT     CD11    3 CG2  NE1  HD1
CONECT     CD21    3 CG2 CE21  CE3
CONECT      NE1    3CD11 CE21 HE11
CONECT     CE21    3CD21  NE1 CZ21
CONECT      CE3    3CD21  CZ3  HE3
CONECT     CZ21    3CE21  CH2 HZ21
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3CZ21  CZ3  HH2
CONECT      OXT    2 C1   HXT
CONECT      HA2    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HO2    1 OG2
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA2
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT      HD1    1CD11
CONECT     HE11    1 NE1
CONECT      HE3    1 CE3
CONECT     HZ21    1CZ21
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    0ZN             68
HETNAM     0ZN N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
FORMUL      0ZN    C27 H33 N3 O5

RESIDUE   0ZO     72
CONECT      C6     3 O4   C4   N
CONECT      O4     1 C6
CONECT      C4     4 C6   C7   H5   H6
CONECT      C7     4 C4   C8   H7   H8
CONECT      C8     3 C7   O5   O6
CONECT      O5     1 C8
CONECT      O6     2 C8   H9
CONECT      N      3 C6   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1 HB11 HB21 HB31
CONECT      N2     3 C1   CA2  CD
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG  HB22 HB32
CONECT      CG     4 CB2  CD   HG2  HG3
CONECT      CD     4 N2   CG   HD2  HD3
CONECT      C3     4 O3   CA3  CM   H2
CONECT      O3     2 C3   H4
CONECT      CA3    4 C3   N3   CB3  HA3
CONECT      N3     3 C2   CA3  H3
CONECT      CB3    4 CA3  CG1 HB23 HB33
CONECT      CG1    3 CB3  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C3   CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 O6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H4     1 O3
CONECT      HA3    1 CA3
CONECT      H3     1 N3
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H2     1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0ZO             72
HETSYN     0ZO AAPF-chloromethylketone; AAPF-cmk
HETNAM     0ZO N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c
HETNAM   2 0ZO hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
FORMUL      0ZO    C25 H35 Cl1 N4 O7

RESIDUE   0ZP    128
CONECT      C      3 O    CA   N
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A HB11 HB12
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B HB21 HB22
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C1   CB   HA1
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA1  CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB3  CH   HA2
CONECT      CB3    4 CA2  CG1 HB23 HB31
CONECT      CG1    4 CB3  CD1 CD21  HG
CONECT      CD1    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1  CE2 HD23 HD22
CONECT     CE11    4 CD1  CZ  HE12 HE13
CONECT      CE2    4CD21  CZ  HE23 HE22
CONECT      CZ     4CE11  CE2  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH  CA21  HM1  HM2
CONECT     CA21    4 CM  CB21  C2  HA21
CONECT     CB21    4CA21  CG2 HB24 HB25
CONECT      CG2    4CB21  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C2     3CA21  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  HN1
CONECT      CA3    4 N2   CB4 HA11 HA22
CONECT      CB4    4 CA3 CG11 CG21  HB
CONECT     CG11    4 CB4 CD11 HG11 HG12
CONECT     CG21    4 CB4 HG21 HG22 HG23
CONECT     CD11    4CG11 HD11 HD21  HD3
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H1     1 N1
CONECT      HA2    1 CA2
CONECT     HB23    1 CB3
CONECT     HB31    1 CB3
CONECT      HG     1 CG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HA21    1CA21
CONECT     HB24    1CB21
CONECT     HB25    1CB21
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN1    1 N2
CONECT     HA11    1 CA3
CONECT     HA22    1 CA3
CONECT      HB     1 CB4
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG21    1CG21
CONECT     HG22    1CG21
CONECT     HG23    1CG21
CONECT     HD11    1CD11
CONECT     HD21    1CD11
CONECT      HD3    1CD11
END   
HET    0ZP            128
HETSYN     0ZP PD125967
HETNAM     0ZP N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4
HETNAM   2 0ZP -{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-
HETNAM   3 0ZP 3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-yl
HETNAM   4 0ZP methyl)propanoyl]-L-alaninamide
FORMUL      0ZP    C51 H68 N5 O4 1+

RESIDUE   0ZQ     99
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   CM   HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM1  HM2
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE22
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB32
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE23
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC1    1 C4
CONECT      HC2    1 C4
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 OE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB32    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE23    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZQ             99
HETNAM     0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L
HETNAM   2 0ZQ -phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
FORMUL      0ZQ    C38 H49 N5 O7

RESIDUE   0ZR    101
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OS   CM   HC
CONECT      OS     2 C4   HOS
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM1  HM2
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE22 HE23
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB32
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE24
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOS    1 OS
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 NE2
CONECT     HE23    1 NE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB32    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE24    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZR            101
HETNAM     0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p
HETNAM   2 0ZR henylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalanina
HETNAM   3 0ZR mide
FORMUL      0ZR    C38 H50 N6 O7

RESIDUE   0ZS    100
CONECT      O1     1 C
CONECT      C      3 O1   O2   N1
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     4 CA1  OXT  CM   HC
CONECT      OXT    2 C5   HOR
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      CM     4 C5   N    HM1  HM2
CONECT      N      3 CM   CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N2
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N2     3 C4   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE22
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB33
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE23
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HC     1 C5
CONECT      HOR    1 OXT
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 OE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE23    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZS            100
HETNAM     0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p
HETNAM   2 0ZS henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala
HETNAM   3 0ZS ninamide
FORMUL      0ZS    C38 H49 N5 O8

RESIDUE   0ZT    100
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OS   CM   HC
CONECT      OS     2 C4   HOS
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM1  HM2
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE22
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB32
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE23
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOS    1 OS
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 OE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB32    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE23    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZT            100
HETNAM     0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p
HETNAM   2 0ZT henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala
HETNAM   3 0ZT ninamide
FORMUL      0ZT    C38 H49 N5 O8

RESIDUE   0ZW     77
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C5   CA2  HN1
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG  HB11 HB21
CONECT      CG     4 CB2  CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      B      3 CA2  O4   O11
CONECT      O4     2 B    HO
CONECT      C11    4 O11  C21 H111 H121
CONECT      O11    2 B    C11
CONECT      C21    4 C11  C31 H211 H221
CONECT      C31    4 C21  O31 H311 H321
CONECT      O31    2 C31  HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN1    1 N2
CONECT      HA2    1 CA2
CONECT     HB11    1 CB2
CONECT     HB21    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HO     1 O4
CONECT     H111    1 C11
CONECT     H121    1 C11
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT     H311    1 C31
CONECT     H321    1 C31
CONECT      HO3    1 O31
END   
HET    0ZW             77
HETNAM     0ZW N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[h
HETNAM   2 0ZW ydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
FORMUL      0ZW    C21 H44 B1 N4 O7 1+

RESIDUE   0ZX     78
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C5   CA2  H2N
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG   H1B  H2B
CONECT      CG     4 CB2  CD   H1G  H2G
CONECT      CD     4 CG   CE   H1D  H2D
CONECT      CE     4 CD   NZ   H1E  H2E
CONECT      NZ     3 CE  H1NZ H2NZ
CONECT      B      3 CA2  OXT  O4
CONECT      OXT    2 B    C11
CONECT      C11    4 OXT  C21 H111 H211
CONECT      C21    4 C11 H121 H221 H321
CONECT      O4     2 B    C31
CONECT      C31    4 O4   C51 H131 H231
CONECT      C51    4 C31  H15  H25  H35
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H2N    1 N2
CONECT      HA2    1 CA2
CONECT      H1B    1 CB2
CONECT      H2B    1 CB2
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      H1E    1 CE
CONECT      H2E    1 CE
CONECT     H1NZ    1 NZ
CONECT     H2NZ    1 NZ
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT      H15    1 C51
CONECT      H25    1 C51
CONECT      H35    1 C51
END   
HET    0ZX             78
HETNAM     0ZX N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(die
HETNAM   2 0ZX thoxyboranyl)pentyl]-L-valinamide
FORMUL      0ZX    C22 H45 B1 N4 O6

RESIDUE   0ZY     70
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C5   CA2  HN
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG   HB4  HBA
CONECT      CG     4 CB2  CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     4 CE   HNZ HNZA HNZB
CONECT      B      3 CA2  O4   O21
CONECT      O4     2 B    HO
CONECT      O21    2 B    C6
CONECT      C6     4 O21  H2   HC   HF
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN     1 N2
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT     HNZB    1 NZ
CONECT      HO     1 O4
CONECT      HA2    1 CA2
CONECT      HB4    1 CB2
CONECT      HBA    1 CB2
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      H2     1 C6
CONECT      HC     1 C6
CONECT      HF     1 C6
END   
HET    0ZY             70
HETNAM     0ZY N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[h
HETNAM   2 0ZY ydroxy(methoxy)boranyl]pentyl}-L-valinamide
FORMUL      0ZY    C19 H40 B1 N4 O6 1+

RESIDUE   0ZZ     69
CONECT      C2     3 C3   O1   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 C2   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      BR1    1 C5
CONECT      C1     3 C2   C6   CH3
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C1   C    H1   H2
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C8   CB   HA
CONECT      C8     3 CA   O2   N1
CONECT      O2     1 C8
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C8   CA1  H5
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     4 CA1  O3   C11  H80
CONECT      O3     2 C9   H81
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C11    4 C9   S2   H11  H12
CONECT      S2     2 C11  C31
CONECT      C31    4 S2   C41  H31  H32
CONECT      C41    3 C31  C51  C91
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 C61  C81  H7
CONECT      C81    3 C71  C91  H8
CONECT      C91    3 C41  C81  H9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H5     1 N1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD2    1 OD2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT      H7     1 C71
CONECT      H8     1 C81
CONECT      H9     1 C91
CONECT      H80    1 C9
CONECT      H81    1 O3
END   
HET    0ZZ             69
HETNAM     0ZZ 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-va
HETNAM   2 0ZZ lyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
FORMUL      0ZZ    C26 H33 Br1 N2 O6 S1

RESIDUE   100     28
CONECT      N1     3 N3   N2   HN1
CONECT      N3     2 N1   C3
CONECT      C3     3 N3   N4   C8
CONECT      N4     2 C3   N2
CONECT      N2     2 N1   N4
CONECT      C8     3 C3   C9   O1
CONECT      C9     3 C8   C11  H9
CONECT      O1     2 C8   HO1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C10  CL1
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C5   C7
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C12  C11
CONECT      C12    3 C7   N9   H12
CONECT      N9     3 C5   C12  HN9
CONECT      C11    3 C9   C7   O2
CONECT      O2     1 C11
CONECT      CL1    1 C2
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      HN9    1 N9
END   
HET    100             28
HETNAM     100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P
HETNAM   2 100 ROPENONE
FORMUL      100    C12 H8 Cl1 N5 O2

RESIDUE   101     36
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    101             36
HETNAM     101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE
FORMUL      101    C10 H14 N5 O6 P1

RESIDUE   102     48
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    102             48
HETNAM     102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      102    C10 H16 N5 O13 P3 S1

RESIDUE   103     35
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    103             35
HETNAM     103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE
FORMUL      103    C10 H14 N5 O5 P1

RESIDUE   104     28
CONECT      N1     3 C2   H11  H12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    104             28
HETSYN     104 TRIENTINE
HETNAM     104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
FORMUL      104    C6 H18 N4

RESIDUE   105     32
CONECT      B      3 O1   O2   C3
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C3     4 B    N4   H31  H32
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      N11    2 O10  C12
CONECT      O10    2 N11  C8
CONECT      C8     3 C7   O10  C9
CONECT      C12    3 C7   N11  C13
CONECT      C9     4 C8   H91  H92  H93
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    105             32
HETSYN     105 CLOXACILLIN DERIVATIVE
HETNAM     105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE
HETNAM   2 105 ] BORONIC ACID
FORMUL      105    C12 H12 B1 Cl1 N2 O4

RESIDUE   106     34
CONECT      N1     3 C2   C8   H1
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   N12
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   BR4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      N12    2 C3   N17
CONECT      BR4    1 C5
CONECT      N17    3 N12  C19  H2
CONECT      C19    3 N17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      S27    4 C22  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27 H301 H302
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H1     1 N1
CONECT      H2     1 N17
END   
HET    106             34
HETNAM     106 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene
HETNAM   2 106 )hydrazinyl]benzene-1-sulfonamide
FORMUL      106    C14 H11 Br1 N4 O3 S1

RESIDUE   107     46
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C13
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   S10  H9
CONECT      S10    2 C9   C11
CONECT      C11    3 C7   S10  C12
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C2   C12  C14
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      S22    4 C19  O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22  C31  H25
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 N25  N30  C32
CONECT      C32    3 C27  C31  H32
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
END   
HET    107             46
HETNAM     107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-
HETNAM   2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE
FORMUL      107    C21 H15 N5 O3 S2

RESIDUE   108     32
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   N    H71  H72
CONECT      C8     3 C1   N1   N2
CONECT      O1     2 C4   HO1
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     2 C8   HN2
CONECT      N      3 C7   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    108             32
HETNAM     108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETNAM   2 108 D
FORMUL      108    C11 H15 N3 O3

RESIDUE   109     32
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N    H71  H72
CONECT      C8     3 C1   N1   N2
CONECT      O1     2 C3   HO1
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     2 C8   HN2
CONECT      N      3 C7   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    109             32
HETNAM     109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETNAM   2 109 D
FORMUL      109    C11 H15 N3 O3

RESIDUE   10A     71
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     4 C10  C11  C12  C13
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    10A             71
HETNAM     10A DIDECYL-DIMETHYL-AMMONIUM
FORMUL      10A    C22 H48 N1 1+

RESIDUE   10B     45
CONECT      O14    1 S13
CONECT      S13    4 O14  O13  N12  C28
CONECT      O13    1 S13
CONECT      N12    3 S13  O15  C31
CONECT      O15    2 N12  C67
CONECT      C67    4 O15  C69  C68  H1
CONECT      C69    4 C67  H2   H3   H4
CONECT      C68    4 C67  H5   H6   H7
CONECT      C31    4 N12  C11  H8   H9
CONECT      C11    3 C31  O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  O7   H10
CONECT      O7     2 N2   H11
CONECT      C28    3 S13  C14  C29
CONECT      C14    3 C28  C17  H12
CONECT      C17    3 C14  C16  H13
CONECT      C16    3 C17  C15  C21
CONECT      C15    3 C16  C29  H14
CONECT      C29    3 C28  C15  H15
CONECT      C21    3 C16  C26  C30
CONECT      C26    3 C21  C25  H16
CONECT      C25    3 C26  C24  H17
CONECT      C24    3 C25  C23  H18
CONECT      C23    3 C24  C30  H19
CONECT      C30    3 C21  C23  H20
CONECT      H1     1 C67
CONECT      H2     1 C69
CONECT      H3     1 C69
CONECT      H4     1 C69
CONECT      H5     1 C68
CONECT      H6     1 C68
CONECT      H7     1 C68
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 N2
CONECT      H11    1 O7
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C15
CONECT      H15    1 C29
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C30
END   
HET    10B             45
HETSYN     10B N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-y
HETSYN   2 10B loxy)glycinamide
HETNAM     10B N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohyd
HETNAM   2 10B roxamic acid
FORMUL      10B    C17 H20 N2 O5 S1

RESIDUE   10C     36
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  H3T
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      O3P    1 P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H2'1    1 C2'
CONECT      H3T    1 O3'
END   
HET    10C             36
HETNAM     10C 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L
HETNAM   2 10C -LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE
FORMUL      10C    C10 H14 N3 O8 P1

RESIDUE   10D     26
CONECT      O14    2 P10  H1
CONECT      P10    4 O14  O11  O15  O9
CONECT      O11    1 P10
CONECT      O15    2 P10  H2
CONECT      O9     2 P10  P8
CONECT      P8     4 O9   O12  O13  O7
CONECT      O12    1 P8
CONECT      O13    2 P8   H3
CONECT      O7     2 P8   C6
CONECT      C6     4 O7   C5   H4   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C5   C4   C1
CONECT      C4     4 C3   H9   H10  H11
CONECT      C1     4 C3   F2   H12  H13
CONECT      F2     1 C1
xxCONECT      H1     1 O14
xxCONECT      H2     1 O15
xxCONECT      H3     1 O13
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    10D             26
HETNAM     10D (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosp
HETNAM   2 10D hate
FORMUL      10D    C5 H11 F1 O7 P2

RESIDUE   10E     28
CONECT      O13    1 P12
CONECT      P12    4 O13  O14  O15  O11
CONECT      O14    2 P12  H1
CONECT      O15    2 P12  H2
CONECT      O11    2 P12  P8
CONECT      P8     4 O11  O9   O10  O7
CONECT      O9     1 P8
CONECT      O10    2 P8   H3
CONECT      O7     2 P8   C6
CONECT      C6     4 O7   C5   H4   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C5   C4   C1
CONECT      C4     4 C3   H7   H8   H9
CONECT      C1     4 C3   N2   H10  H11
CONECT      N2     3 C1   H12  H13
xxCONECT      H1     1 O14
xxCONECT      H2     1 O15
xxCONECT      H3     1 O10
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 N2
CONECT      H13    1 N2
END   
HET    10E             28
HETNAM     10E (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosph
HETNAM   2 10E ate
FORMUL      10E    C5 H13 N1 O7 P2

RESIDUE   10F     63
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     4 N1   NA2  N3   H2
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C4A  H4
CONECT      O4     2 C4   HO4
CONECT      C4A    4 C4   N5   C8A  H4A
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    4 N1   C4A  N8   H8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   C14  C18
CONECT      C11    3 C12  C16  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C11  N    O
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      CT     3 CA   O2   O1
CONECT      O2     1 CT
CONECT      O1     2 CT   HO1
CONECT      C18    3 N10  O5   H18
CONECT      O5     1 C18
CONECT      O      1 C17
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H4A    1 C4A
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOE1    1 OE1
CONECT      HO1    1 O1
CONECT      H18    1 C18
END   
HET    10F             63
HETNAM     10F N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydrop
HETNAM   2 10F teridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-gl
HETNAM   3 10F utamic acid
FORMUL      10F    C20 H29 N7 O7

RESIDUE   10G     27
CONECT      O13    1 P12
CONECT      P12    4 O13  O14  O15  O11
CONECT      O14    2 P12  H1
CONECT      O15    2 P12  H2
CONECT      O11    2 P12  P8
CONECT      P8     4 O11  O9   O10  O7
CONECT      O9     2 P8   H3
CONECT      O10    1 P8
CONECT      O7     2 P8   C6
CONECT      C6     4 O7   C5   H4   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C5   C4   C1
CONECT      C4     4 C3   H7   H8   H9
CONECT      C1     4 C3   S2   H10  H11
CONECT      S2     2 C1   H12
xxCONECT      H1     1 O14
xxCONECT      H2     1 O15
xxCONECT      H3     1 O9
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 S2
END   
HET    10G             27
HETNAM     10G (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen dipho
HETNAM   2 10G sphate
FORMUL      10G    C5 H12 O7 P2 S1

RESIDUE   10H     42
CONECT      CAA    4 CAS  H1   H2   H3
CONECT      CAS    4 CAA  CAM  NAU  H4
CONECT      CAM    4 CAS  CAI  H5   H6
CONECT      CAI    4 CAM  CAJ  H7   H8
CONECT      CAJ    4 CAI  CAO  H9   H10
CONECT      CAO    4 CAJ  NAU  H11  H12
CONECT      NAU    3 CAS  CAO  SAV
CONECT      SAV    4 NAU  OAC  OAD  CAR
CONECT      OAC    1 SAV
CONECT      OAD    1 SAV
CONECT      CAR    3 SAV  CAH  CAG
CONECT      CAH    3 CAR  CAF  H13
CONECT      CAF    3 CAH  CAQ  H14
CONECT      CAG    3 CAR  CAE  H15
CONECT      CAE    3 CAG  CAQ  H16
CONECT      CAQ    3 CAF  CAE  NAT
CONECT      NAT    3 CAQ  CAN  CAP
CONECT      CAN    3 NAT  CAK  H17
CONECT      CAK    3 CAN  CAL  H18
CONECT      CAL    4 CAK  CAP  H19  H20
CONECT      CAP    3 NAT  CAL  OAB
CONECT      OAB    1 CAP
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAS
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAG
CONECT      H16    1 CAE
CONECT      H17    1 CAN
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAL
END   
HET    10H             42
HETNAM     10H 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3
HETNAM   2 10H -dihydro-2H-pyrrol-2-one
FORMUL      10H    C16 H20 N2 O3 S1

RESIDUE   10I     44
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  N04  H6   H7
CONECT      C05    3 N04  N06  N07
CONECT      C08    3 N07  N09  O20
CONECT      C10    3 C11  C17  N09
CONECT      C11    3 C10  C12  C14
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  H10  H11  H12
CONECT      C14    3 C11  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C10  C16  C18
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  H18  H19  H20
CONECT      N04    3 C03  C05  H21
CONECT      N06    2 C05  H22
CONECT      N07    3 C05  C08  H23
CONECT      N09    3 C08  C10  H24
CONECT      O20    1 C08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N04
CONECT      H22    1 N06
CONECT      H23    1 N07
CONECT      H24    1 N09
END   
HET    10I             44
HETNAM     10I N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea
FORMUL      10I    C15 H24 N4 O1

RESIDUE   10J     54
CONECT      C1     4 C2   N6   C8   C9
CONECT      C2     4 C1   C5   C11  H1
CONECT      N3     3 C4   C5   C29
CONECT      C4     3 N3   N6   N21
CONECT      C5     3 C2   N3   O23
CONECT      N6     3 C1   C4   H22
CONECT      N7     3 C9   C10  C11
CONECT      C8     3 C1   C12  S14
CONECT      C9     4 C1   N7   H2   H3
CONECT      C10    3 N7   C17  O25
CONECT      C11    4 C2   N7   H4   H5
CONECT      C12    3 C8   C13  H6
CONECT      C13    3 C12  C15  C18
CONECT      S14    2 C8   C15
CONECT      C15    3 C13  S14  H7
CONECT      C16    3 C20  C22  C24
CONECT      C17    3 C10  C26  C31
CONECT      C18    3 C13  C22  C27
CONECT      N19    1 C20
CONECT      C20    2 C16  N19
CONECT      N21    2 C4   H8
CONECT      C22    3 C16  C18  H10
CONECT      O23    1 C5
CONECT      C24    3 C16  C28  H11
CONECT      O25    1 C10
CONECT      C26    3 C17  C30  H12
CONECT      C27    3 C18  C28  H13
CONECT      C28    3 C24  C27  H14
CONECT      C29    4 N3   H15  H16  H17
CONECT      C30    3 C26  C33  H18
CONECT      C31    3 C17  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C30  C32  H21
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 N21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 N6
END   
HET    10J             54
HETNAM     10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxoocta
HETNAM   2 10J hydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}b
HETNAM   3 10J enzonitrile
FORMUL      10J    C25 H21 N5 O2 S1

RESIDUE   10K     40
CONECT      O      1 C12
CONECT      S      2 C1   C4
CONECT      C1     3 S    C2   H1
CONECT      N1     3 C12  C13  HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C13  HN2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C14
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 O    N1   C11
CONECT      C13    3 N1   N2   C15
CONECT      C14    3 N3   C15  C16
CONECT      C15    3 C13  C14  H15
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C16  C17  H18 H18A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN2    1 N2
END   
HET    10K             40
HETNAM     10K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)p
HETNAM   2 10K henyl]acetamide
FORMUL      10K    C18 H17 N3 O1 S1

RESIDUE   10L     17
CONECT      N3     3 C3  H31N H32N
CONECT      C3     3 N3   C2   C4
CONECT      C2     3 C3   C1   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C1'
CONECT      C1'    3 C1   N1'  H1'
CONECT      N1'    2 C1'  N9
CONECT      N9     3 C2   N1'  H9
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H4     1 C4
CONECT      H9     1 N9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
END   
HET    10L             17
HETNAM     10L 1H-indazol-7-amine
FORMUL      10L    C7 H7 N3

RESIDUE   10M     75
CONECT      O10    2 C22 HO10
CONECT      C22    4 O10  C21  C11  H22
CONECT      C21    4 C22  O9   C14  H21
CONECT      O9     2 C21  HO9
CONECT      C14    4 C21  O3   C12  H14
CONECT      O3     2 C14  C15
CONECT      C15    4 O3   C20  O4   H15
CONECT      C20    4 C15  O8   C19  H20
CONECT      O8     2 C20  HO8
CONECT      C19    4 C20  O7   C18  H19
CONECT      O7     2 C19  HO7
CONECT      C18    4 C19  O6   C16  H18
CONECT      O6     2 C18  HO6
CONECT      C16    4 C18  C17  O4   H16
CONECT      C17    4 C16  O5   H17 H17A
CONECT      O5     2 C17  HO5
CONECT      O4     2 C15  C16
CONECT      C12    4 C14  C13  O1   H12
CONECT      C13    4 C12  O2   H13 H13A
CONECT      O2     2 C13  HO2
CONECT      O1     2 C12  C11
CONECT      C11    4 C22  O1   S    H11
CONECT      S      2 C11  C10
CONECT      C10    4 S    C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HO9    1 O9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      HO7    1 O7
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HO5    1 O5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    10M             75
HETSYN     10M (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,
HETSYN   2 10M 5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6
HETSYN   3 10M -hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-be
HETSYN   4 10M ta-D-thiomaltoside
HETNAM     10M decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyr
HETNAM   2 10M anoside
FORMUL      10M    C22 H42 O10 S1

RESIDUE   10N     51
CONECT      N1     2 C2   C20
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   C4   C30
CONECT      C4     3 C3   N5   C19
CONECT      N5     3 C4   C6   H2
CONECT      C6     4 N5   C7   H3   H4
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   N11  H7
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  N13
CONECT      N13    3 C12  S14  C18
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    4 S14  H8   H9   H10
CONECT      C18    4 N13  H11  H12  H13
CONECT      C19    3 C4   C20  C23
CONECT      C20    3 N1   C19  N21
CONECT      N21    3 C20  C22  H14
CONECT      C22    3 N21  C23  C24
CONECT      C23    3 C19  C22  H15
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C24  C28  H20
CONECT      C30    2 C3   N31
CONECT      N31    1 C30
CONECT      H1     1 C2
CONECT      H2     1 N5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 N21
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
END   
HET    10N             51
HETNAM     10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)
HETNAM   2 10N amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
FORMUL      10N    C22 H20 N6 O2 S1

RESIDUE   10O     55
CONECT      C1     4 C2   N2   C5   C6
CONECT      C2     4 C1   C4   C7   H1
CONECT      N1     3 C3   C4   C15
CONECT      C3     3 N1   N2   N5
CONECT      C4     3 C2   N1   O1
CONECT      N2     3 C1   C3   H23
CONECT      C5     3 C1   C8   S1
CONECT      N3     3 C6   C7   C11
CONECT      C6     4 C1   N3   H2   H3
CONECT      C7     4 C2   N3   H4   H5
CONECT      C8     3 C5   C9   H6
CONECT      C9     3 C8   C10  C12
CONECT      S1     2 C5   C10
CONECT      C10    3 C9   S1   H7
CONECT      C11    3 N3   N6   C18
CONECT      N4     1 C13
CONECT      N5     2 C3   H8
CONECT      C12    3 C9   C14  C17
CONECT      C13    2 N4   C16
CONECT      O1     1 C4
CONECT      N6     2 C11  C20
CONECT      C14    3 C12  C16  H10
CONECT      C15    4 N1   H11  H12  H13
CONECT      C16    3 C13  C14  C21
CONECT      C17    3 C12  C19  H14
CONECT      C18    3 C11  C22  H15
CONECT      C19    3 C17  C21  H16
CONECT      C20    3 N6   C23  O2
CONECT      C21    3 C16  C19  H17
CONECT      C22    3 C18  C23  H18
CONECT      C23    3 C20  C22  H19
CONECT      O2     2 C20  C24
CONECT      C24    4 O2   H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N5
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 N2
END   
HET    10O             55
HETNAM     10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-
HETNAM   2 10O methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl
HETNAM   3 10O ]thiophen-3-yl}benzonitrile
FORMUL      10O    C24 H22 N6 O2 S1

RESIDUE   10P     54
CONECT      N22    3 C3  HN22 HN2A
CONECT      C3     4 N22  C4   C2   H3
CONECT      C4     3 C3   O24  N23
CONECT      O24    1 C4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C5   C9
CONECT      C5     3 C1   C6   H5
CONECT      C9     3 C1   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N23    3 C4   C10  C16
CONECT      C10    4 N23  C11  C14  H10
CONECT      C11    3 C10  O25  N26
CONECT      O25    1 C11
CONECT      C14    4 C10  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N23  C15  H16 H16A
CONECT      C12    4 C13  N26  H12 H12A
CONECT      C13    3 C12  C17  C21
CONECT      C17    3 C13  N27  H17
CONECT      C18    4 N27  H18 H18A H18B
CONECT      C19    3 C20  N27  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  H21
CONECT      N26    3 C11  C12 HN26
CONECT      N27    3 C17  C18  C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN26    1 N26
END   
HET    10P             54
HETNAM     10P D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-pr
HETNAM   2 10P olinamide
FORMUL      10P    C21 H27 N4 O2 1+

RESIDUE   10Q     52
CONECT      C1     4 C2   N2   C5   C6
CONECT      C2     4 C1   C4   C7   H1
CONECT      N1     3 C3   C4   C17
CONECT      C3     3 N1   N2   N5
CONECT      C4     3 C2   N1   O1
CONECT      N2     3 C1   C3   H20
CONECT      C5     3 C1   C8   S1
CONECT      N3     3 C6   C7   C11
CONECT      C6     4 C1   N3   H2   H3
CONECT      C7     4 C2   N3   H4   H5
CONECT      C8     3 C5   C9   H6
CONECT      C9     3 C8   C10  C12
CONECT      S1     2 C5   C10
CONECT      C10    3 C9   S1   H7
CONECT      C11    3 N3   C13  N6
CONECT      N4     1 C14
CONECT      N5     2 C3   H8
CONECT      C12    3 C9   C16  C19
CONECT      C13    3 C11  C15  C24
CONECT      C14    2 N4   C18
CONECT      O1     1 C4
CONECT      C15    3 C13  C22  H10
CONECT      C16    3 C12  C18  H11
CONECT      C17    4 N1   H12  H13  H14
CONECT      C18    3 C14  C16  C23
CONECT      N6     2 C11  C20
CONECT      C19    3 C12  C21  H15
CONECT      C20    3 N6   C22  H16
CONECT      C21    3 C19  C23  H17
CONECT      C22    3 C15  C20  H18
CONECT      C23    3 C18  C21  H19
CONECT      C24    2 C13  N7
CONECT      N7     1 C24
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N5
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 N2
END   
HET    10Q             52
HETNAM     10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-i
HETNAM   2 10Q mino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin
HETNAM   3 10Q -6-yl}pyridine-3-carbonitrile
FORMUL      10Q    C24 H19 N7 O1 S1

RESIDUE   10R     73
CONECT      O1     2 C9   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C23  C24
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C27  HO4
CONECT      C5     4 C4   C9   H5   H5A
CONECT      C6     4 C9   C10  H6   H6A
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 O1   C5   C6   C7
CONECT      C10    4 C6   H10 H10A H10B
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 O2   C22  H23 H23A
CONECT      C24    4 O2   C25  H24 H24A
CONECT      C25    4 O3   C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 O4   C26  H27 H27A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HB10    1 B10
CONECT      H25    1 C25
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT      H2A    1 C2
CONECT     H22A    1 C22
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H3A    1 C3
CONECT     H23A    1 C23
CONECT      H4     1 C4
CONECT      H24    1 C24
CONECT      H4A    1 C4
CONECT     H24A    1 C24
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H26    1 C26
CONECT      H6A    1 C6
CONECT     H26A    1 C26
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT      H7A    1 C7
CONECT     H27A    1 C27
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HB1    1 B1
CONECT      HB2    1 B2
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    10R             73
HETNAM     10R 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr
HETNAM   2 10R oxyheptyl)-1,12-dicarba-closo-dodecaborane
FORMUL      10R    C17 H42 B10 O4

RESIDUE   10S     73
CONECT      O1     2 C9   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C23  C24
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C27  HO4
CONECT      C5     4 C4   C9   H5   H5A
CONECT      C6     4 C9   C10  H6   H6A
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 O1   C5   C6   C7
CONECT      C10    4 C6   H10 H10A H10B
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 O2   C22  H23 H23A
CONECT      C24    4 O2   C25  H24 H24A
CONECT      C25    4 O3   C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 O4   C26  H27 H27A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HB10    1 B10
CONECT      H25    1 C25
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT      H2A    1 C2
CONECT     H22A    1 C22
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H3A    1 C3
CONECT     H23A    1 C23
CONECT      H4     1 C4
CONECT      H24    1 C24
CONECT      H4A    1 C4
CONECT     H24A    1 C24
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H26    1 C26
CONECT      H6A    1 C6
CONECT     H26A    1 C26
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT      H7A    1 C7
CONECT     H27A    1 C27
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HB1    1 B1
CONECT      HB2    1 B2
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    10S             73
HETNAM     10S 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr
HETNAM   2 10S oxyheptyl)-1,12-dicarba-closo-dodecaborane
FORMUL      10S    C17 H42 B10 O4

RESIDUE   10T     47
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C5     3 C4   C17  N6
CONECT      C7     3 C8   C12  N6
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C13    3 O14  O15  C12
CONECT      C17    3 C5   C16  C18
CONECT      C20    3 C21  C26  C16
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    3 C20  C25  H26
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      C12    3 C7   C13  C16
CONECT      C16    3 C17  C20  C12
CONECT      C23    3 C22  C24  C25
CONECT      C25    3 C26  C23  H25
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18 HN19 HN1A
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N6     2 C5   C7
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     HO15    1 O15
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
END   
HET    10T             47
HETSYN     10T TAK-986
HETNAM     10T 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methyl
HETNAM   2 10T propyl)pyridine-3-carboxic acid
FORMUL      10T    C19 H24 N2 O2

RESIDUE   10U     56
CONECT      C14    3 O32  C15  N1
CONECT      O32    1 C14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C21  C18  H17
CONECT      C21    4 C17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N1     3 C14  C2   C5
CONECT      C2     4 N1   C7   C3   H2
CONECT      C7     3 C2   O22  N23
CONECT      O22    1 C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C31  C27
CONECT      C31    3 C28  N49  N48
CONECT      N49    2 C31 HN49
CONECT      N48    3 C31 HN48 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN49    1 N49
CONECT     HN48    1 N48
CONECT     HN4A    1 N48
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    10U             56
HETSYN     10U (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methy
HETSYN   2 10U l]benzyl}pyrrolidine-2-carboxamide
HETNAM     10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)et
HETNAM   2 10U hanoyl)pyrrolidine-2-carboxamide
FORMUL      10U    C20 H29 N5 O2

RESIDUE   10V     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   S1   C11
CONECT      S1     2 C9   C10
CONECT      C10    3 C7   S1   H6
CONECT      C11    4 C9   C12  N2   C15
CONECT      C12    4 C11  C13  C18  H7
CONECT      C13    3 C12  N1   O1
CONECT      N1     3 C13  C14  C16
CONECT      C14    3 N1   N2   N3
CONECT      N2     3 C11  C14  H23
CONECT      N3     2 C14  H8
CONECT      C15    4 C11  N5   H10  H11
CONECT      C16    4 N1   H12  H13  H14
CONECT      O1     1 C13
CONECT      C17    2 C3   N4
CONECT      N4     1 C17
CONECT      C18    4 C12  N5   H15  H16
CONECT      N5     3 C15  C18  C21
CONECT      C19    3 C20  C24  H17
CONECT      C20    3 C19  C21  O2
CONECT      C21    3 N5   C20  N6
CONECT      C23    3 C24  N6   H18
CONECT      C24    3 C19  C23  H19
CONECT      C25    4 O2   H20  H21  H22
CONECT      O2     2 C20  C25
CONECT      N6     2 C21  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 N3
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N2
END   
HET    10V             55
HETNAM     10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-
HETNAM   2 10V methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl
HETNAM   3 10V ]thiophen-3-yl}benzonitrile
FORMUL      10V    C24 H22 N6 O2 S1

RESIDUE   10W     52
CONECT      C1     3 N1   O1   C4
CONECT      N1     3 C1   C2   C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C5   H21
CONECT      N3     2 C2   H1
CONECT      C3     4 N1   H3   H4   H5
CONECT      O1     1 C1
CONECT      C4     4 C1   C5   C7   H6
CONECT      C5     4 N2   C4   C6   C8
CONECT      C6     4 C5   N4   H7   H8
CONECT      N4     3 C6   C7   C19
CONECT      C7     4 C4   N4   H9   H10
CONECT      C8     3 C5   C9   S1
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  S1   C12
CONECT      S1     2 C8   C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      C18    2 C14  N5
CONECT      N5     1 C18
CONECT      F1     1 C15
CONECT      C19    3 N4   C20  C24
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  H20
CONECT      H1     1 N3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 N2
END   
HET    10W             52
HETNAM     10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-ph
HETNAM   2 10W enyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophe
HETNAM   3 10W n-2-yl}benzonitrile
FORMUL      10W    C24 H20 F1 N5 O1 S1

RESIDUE   10X     51
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAD  H4   H5
CONECT      CAD    3 CAH  CAF  H6
CONECT      CAF    3 CAD  CAO  H7
CONECT      CAO    4 CAF  CAT  H8   H9
CONECT      CAT    4 CAO  OAR  CAU  H10
CONECT      OAR    2 CAT  CAU
CONECT      CAU    4 CAT  OAR  CAP  H11
CONECT      CAP    4 CAU  CAG  H12  H13
CONECT      CAG    3 CAP  CAE  H14
CONECT      CAE    3 CAG  CAI  H15
CONECT      CAI    4 CAE  CAJ  H16  H17
CONECT      CAJ    4 CAI  CAK  H18  H19
CONECT      CAK    4 CAJ  CAL  H20  H21
CONECT      CAL    4 CAK  CAM  H22  H23
CONECT      CAM    4 CAL  CAN  H24  H25
CONECT      CAN    4 CAM  CAQ  H26  H27
CONECT      CAQ    4 CAN  CAS  H28  H29
CONECT      CAS    3 CAQ  OAC  OAB
CONECT      OAC    1 CAS
CONECT      OAB    2 CAS  H30
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAQ
CONECT      H29    1 CAQ
CONECT      H30    1 OAB
END   
HET    10X             51
HETNAM     10X (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und
HETNAM   2 10X ec-9-enoic acid
FORMUL      10X    C18 H30 O3

RESIDUE   10Y     51
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  O3   C13  H20
CONECT      O3     2 C12  C13
CONECT      C13    4 C12  O3   C14  H21
CONECT      C14    4 C13  C15  H22  H23
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C15  C17  H25
CONECT      C17    4 C16  C18  H26  H27
CONECT      C18    4 C17  H28  H29  H30
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C18
END   
HET    10Y             51
HETNAM     10Y (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und
HETNAM   2 10Y ec-9-enoic acid
FORMUL      10Y    C18 H30 O3

RESIDUE   10Z     52
CONECT      C29    4 O28  H1   H2   H3
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26  H4   H5
CONECT      C26    4 C27  N25  H6   H7
CONECT      N25    3 C26  C24  H8
CONECT      C24    4 N25  C18  H10  H11
CONECT      C18    3 C24  C20  C19
CONECT      C20    3 C18  C22  H12
CONECT      C22    3 C20  C23  H13
CONECT      C23    3 C22  C21  N17
CONECT      C21    3 C23  C19  H14
CONECT      C19    3 C18  C21  H15
CONECT      N17    3 C23  C8   H16
CONECT      C8     3 N17  N10  N7
CONECT      N10    2 C8   C12
CONECT      C12    3 N10  C14  C11
CONECT      C14    3 C12  C13  H17
CONECT      C13    3 C14  C15  H18
CONECT      C15    3 C13  C16  C2
CONECT      C16    3 C15  C11  H19
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  N7   H20
CONECT      N7     2 C8   C9
CONECT      C2     3 C15  C4   C1
CONECT      C4     3 C2   C6   H21
CONECT      C6     3 C4   N5   H22
CONECT      N5     2 C6   C3
CONECT      C3     3 N5   C1   H23
CONECT      C1     3 C2   C3   H24
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 N25
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C19
CONECT      H16    1 N17
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C16
CONECT      H20    1 C9
CONECT      H21    1 C4
CONECT      H22    1 C6
CONECT      H23    1 C3
CONECT      H24    1 C1
END   
HET    10Z             52
HETNAM     10Z N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-
HETNAM   2 10Z 4-yl)quinazolin-2-amine
FORMUL      10Z    C23 H23 N5 O1

RESIDUE   110     78
CONECT      N1     3 C1   C14  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      O3     2 C10  C9
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C9     3 O3   O2   C3
CONECT      O2     1 C9
CONECT      C14    3 N1   O4   C15
CONECT      O4     1 C14
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  N3   C19
CONECT      N3     3 C18  C15  C20
CONECT      C15    3 C14  N3   C16
CONECT      C16    3 C17  C15  H16
CONECT      C21    4 C20  N4  H211 H212
CONECT      C20    3 N3   C21  O5
CONECT      S1     4 O6   O7   C22  N4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      C24    3 C23  C29  H24
CONECT      C23    3 C24  C22  C26
CONECT      C22    4 S1   C23 H221 H222
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O5     1 C20
CONECT      C19    4 C18  N4  H191 H192
CONECT      N4     3 C21  S1   C19
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C2     4 C1   C4   C8   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N2   C7   H6
CONECT      N2     3 C6  HD21 HD22
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C2   C7   H81  H82
CONECT      C3     4 C1   C9   O1   H3
CONECT      O1     2 C3   HO1
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HD21    1 N2
CONECT     HD22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      HO1    1 O1
END   
HET    110             78
HETSYN     110 BCH-10556
HETNAM     110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH
HETNAM   2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6
HETNAM   3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER
FORMUL      110    C28 H38 N4 O7 S1

RESIDUE   111     53
CONECT      O5     1 S2
CONECT      S2     4 O5   O4   C13  N2
CONECT      O4     1 S2
CONECT      C13    4 S2  H131 H132 H133
CONECT      N2     3 S2   C17  HN2
CONECT      C17    4 N2   C11  C9   H17
CONECT      C11    4 C17  N1  H111 H112
CONECT      C9     4 C17  C8   H91  H92
CONECT      C8     4 C9   C20  N1   H8
CONECT      C20    3 C8   OB   NA
CONECT      OB     1 C20
CONECT      NA     3 C20  OA   HNA
CONECT      OA     2 NA   HOA
CONECT      N1     3 C11  C8   S1
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C4   C7
CONECT      C7     4 O3   C10  H71  H72
CONECT      C10    4 C7   C12 H101 H102
CONECT      C12    4 C10  C14 H121 H122
CONECT      C14    4 C12 H141 H142 H143
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    111             53
HETNAM     111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO
HETNAM   2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE
FORMUL      111    C16 H25 N3 O7 S2

RESIDUE   112     54
CONECT      NS     3 C2S HNS1 HNS2
CONECT      C2S    3 NS   O2S  C1S
CONECT      O2S    1 C2S
CONECT      C1S    4 C2S  S1G H1S1 H1S2
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    2 C1S  PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    1 PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    112             54
HETNAM     112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE
HETNAM   2 112 TAMIDYL-DIESTER
FORMUL      112    C12 H19 N6 O13 P3 S1

RESIDUE   113     37
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   O16
CONECT      O8     2 C3   C9
CONECT      C9     3 O8   C10  C12
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C4   C10  O31
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  O14  C26  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 C10  O14  O20  H15
CONECT      O16    2 C6   H16
CONECT      O17    2 C1   H17
CONECT      C18    3 C5   O19  O30
CONECT      O19    2 C18  H19
CONECT      O20    2 C15  C22
CONECT      C22    4 O20 H221 H222 H223
CONECT      C26    4 C13 H261 H262 H263
CONECT      O30    1 C18
CONECT      O31    1 C11
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT      H17    1 O17
CONECT      H19    1 O19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    113             37
HETNAM     113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H
HETNAM   2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
FORMUL      113    C15 H14 O8

RESIDUE   114     65
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   HO5
CONECT      O14    2 C14  C18
CONECT      O18    1 C18
CONECT      C1     3 O1A  O1B  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  C9A  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 O14  C15  C13  H14
CONECT      C13    4 C8   C12  C14  H13
CONECT      C9A    4 C9  H9A1 H9A2 H9A3
CONECT      C18    3 O14  O18  C19
CONECT      C19    4 C18  C20  C22  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    114             65
HETSYN     114 Hydrolyzed Compactin; Hydrolyzed Mevastatin
HETNAM     114 (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2
HETNAM   2 114 S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthal
HETNAM   3 114 en-1-yl]h eptanoic acid
FORMUL      114    C23 H36 O6

RESIDUE   115     56
CONECT      C10    3 C15  C11  C8
CONECT      C15    3 C10  C14  N1
CONECT      C14    3 C15  C13  H1
CONECT      C13    3 C14  C12  H2
CONECT      C12    3 C13  C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C8     3 C10  C9   C81
CONECT      C9     3 C8   N1   C7
CONECT      N1     3 C15  C9   C91
CONECT      C83    3 C82  C84  H5
CONECT      C82    3 C83  C81  H6
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H7
CONECT      C85    3 C86  C84  H8
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    1 C1
CONECT      O1A    2 C1   H9
CONECT      O3     2 C3   H10
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H11  H12
CONECT      C3     4 O3   C2   C4   H13
CONECT      C4     4 C3   C5   H14  H15
CONECT      C5     4 C4   C6   O5   H16
CONECT      C6     3 C5   C7   H17
CONECT      C7     3 C9   C6   H18
CONECT      C91    4 N1   C92  C93  H19
CONECT      C92    4 C91  H20  H21  H22
CONECT      C93    4 C91  H23  H24  H25
CONECT      O5     2 C5   H26
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C83
CONECT      H6     1 C82
CONECT      H7     1 C86
CONECT      H8     1 C85
CONECT      H9     1 O1A
CONECT      H10    1 O3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C91
CONECT      H20    1 C92
CONECT      H21    1 C92
CONECT      H22    1 C92
CONECT      H23    1 C93
CONECT      H24    1 C93
CONECT      H25    1 C93
CONECT      H26    1 O5
END   
HET    115             56
HETSYN     115 FLUVASTATIN
HETNAM     115 (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-ind
HETNAM   2 115 ol-2-yl]-3,5-dihydroxyhept-6-enoic acid
FORMUL      115    C24 H26 F1 N1 O4

RESIDUE   116     69
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C13
CONECT      C13    4 O13  C11 H131 H132
CONECT      C15    4 C17  C16  C12  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      C8     3 C10  C11  C81
CONECT      C10    3 C8   C9   C7
CONECT      C9     3 C10  N1   C91
CONECT      N1     2 C9   C12
CONECT      C12    3 C15  N1   C11
CONECT      C11    3 C13  C8   C12
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    1 C1
CONECT      O1A    2 C1   H1A
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C10  C6   H71  H72
CONECT      C91    4 C9   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1A    1 O1A
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    116             69
HETSYN     116 CERIVASTATIN
HETNAM     116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-
HETNAM   2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID
FORMUL      116    C26 H36 F1 N1 O5

RESIDUE   117     76
CONECT      C17    3 C12  C16  H17
CONECT      C12    3 C17  C13  C10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C82  C86  C8
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      C8     3 C81  N1   C10
CONECT      C19    3 C20  C24  N2
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N1   H71  H72
CONECT      N1     3 C8   C7   C9
CONECT      C10    3 C12  C8   C11
CONECT      C11    3 C10  C18  C9
CONECT      C18    3 C11  N2   O18
CONECT      N2     3 C19  C18  HN2
CONECT      O18    1 C18
CONECT      C9     3 N1   C11  C91
CONECT      C91    4 C9   C93  C92  H91
CONECT      C93    4 C91 H931 H932 H933
CONECT      C92    4 C91 H921 H922 H923
CONECT      O5     2 C5   HO5
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C91
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      HO5    1 O5
END   
HET    117             76
HETSYN     117 ATORVASTATIN
HETNAM     117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR
HETNAM   2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID
FORMUL      117    C33 H35 F1 N2 O5

RESIDUE   118     45
CONECT      SB     4 C1A  C1C  C1D  C1B
CONECT      C1A    3 SB   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 SB   C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 SB   C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 SB   C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    118             45
HETNAM     118 TETRAPHENYLANTIMONIUM ION
FORMUL      118    C24 H20 Sb1 1+

RESIDUE   119     45
CONECT      P      4 C1A  C1C  C1D  C1B
CONECT      C1A    3 P    C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 P    C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 P    C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 P    C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    119             45
HETNAM     119 TETRAPHENYLPHOSPHONIUM ION
FORMUL      119    C24 H20 P1 1+

RESIDUE   11A     35
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    3 CAL  OAC  OAB
CONECT      OAC    2 CAM  HAC
CONECT      OAB    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 OAC
END   
HET    11A             35
HETNAM     11A UNDECANOIC ACID
FORMUL      11A    C11 H22 O2

RESIDUE   11B     66
CONECT      C39    3 C40  C38  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C38  H43
CONECT      C38    3 C39  C43  C35
CONECT      C35    4 C38  O34 H351 H352
CONECT      O34    2 C35  C32
CONECT      C32    3 O34  O33  N31
CONECT      O33    1 C32
CONECT      N31    3 C32  C25 HN31
CONECT      C25    4 N31  C26  P24  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      P24    4 C25  O36  O37  O23
CONECT      O36    1 P24
CONECT      O37    2 P24 HO37
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN31    1 N31
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
xxCONECT     HO37    1 O37
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    11B             66
HETNAM     11B (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY
HETNAM   2 11B DROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHA
HETNAM   3 11B NONAN-9-OIC ACID 6-OXIDE
FORMUL      11B    C23 H31 N4 O7 P1

RESIDUE   11C     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAF  HB   HBA
CONECT      OAB    2 CAI HOAB
CONECT      OAD    1 CAI
CONECT      CAF    4 CB   CAG  HAF HAFA
CONECT      CAG    4 CAF  CAI  HAG HAGA
CONECT      CAI    3 OAB  OAD  CAG
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HOXT    1 OXT
END   
HET    11C             22
HETSYN     11C D-2-aminoadipate
HETNAM     11C (2R)-2-aminohexanedioic acid
FORMUL      11C    C6 H11 N1 O4

RESIDUE   11D     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   S14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   N11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      N11    3 C7   C12  C13
CONECT      C12    4 N11  H12 H12A H12B
CONECT      C13    4 N11  H13 H13A H13B
CONECT      S14    4 C4   O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28 HO30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO30    1 O30
END   
HET    11D             64
HETSYN     11D 11-(Dansylamino)undecanoic acid
HETNAM     11D 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)u
HETNAM   2 11D ndecanoic acid
FORMUL      11D    C23 H34 N2 O4 S1

RESIDUE   11E     26
CONECT      O3     2 C9   H1
CONECT      C9     3 O3   O2   C8
CONECT      O2     1 C9
CONECT      C8     4 C9   N1   H2   H3
CONECT      N1     3 C8   C7   H4
CONECT      C7     3 N1   O1   C3
CONECT      O1     1 C7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   S1   C6
CONECT      S1     2 C5   C10
CONECT      C6     3 C5   C1   N2
CONECT      C1     3 C2   C6   H7
CONECT      N2     2 C6   C10
CONECT      C10    3 S1   N2   N3
CONECT      N3     3 C10  H8   H9
CONECT      H1     1 O3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C1
CONECT      H8     1 N3
CONECT      H9     1 N3
END   
HET    11E             26
HETNAM     11E N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
FORMUL      11E    C10 H9 N3 O3 S1

RESIDUE   11F     49
CONECT      C1K    3 C1I  C1V  H1K
CONECT      C1I    3 C1K  C1H  H1I
CONECT      C1H    3 C1I  C1J  H1H
CONECT      C1J    3 C1H  C1L  H1J
CONECT      C1L    3 C1J  C1V  H1L
CONECT      C1V    3 C1K  C1L  C1Z
CONECT      C1Z    3 C1V  C1Y  C1N
CONECT      C1Y    3 C1Z  C1O  O1R
CONECT      C1O    3 C1Y  C1W  H1O
CONECT      O1R    2 C1Y  C1A
CONECT      C1A    4 O1R  H1A H1AA H1AB
CONECT      C1N    3 C1Z  C1M  H1N
CONECT      C1M    3 C1N  C1W  H1M
CONECT      C1W    3 C1O  C1M  C2A
CONECT      C2A    4 C1W  C1C  C1G  H2A
CONECT      C1C    4 C2A  H1C H1CA H1CB
CONECT      C1G    2 C2A  C1F
CONECT      C1F    2 C1G  C5
CONECT      C5     3 C1F  C6   C4
CONECT      C6     3 C5   C1B  N1
CONECT      C1B    4 C6   H1B H1BA H1BB
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N1D  N3
CONECT      N1D    3 C2  HN1D HN1A
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N1E
CONECT      N1E    3 C4  HN1E HN1B
CONECT      H1K    1 C1K
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1J    1 C1J
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1N    1 C1N
CONECT      H1M    1 C1M
CONECT      H2A    1 C2A
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HN1D    1 N1D
CONECT     HN1A    1 N1D
CONECT     HN1E    1 N1E
CONECT     HN1B    1 N1E
END   
HET    11F             49
HETSYN     11F 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]
HETSYN   2 11F -6-methylpyrimidine
HETNAM     11F 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth
HETNAM   2 11F ylpyrimidine-2,4-diamine
FORMUL      11F    C22 H22 N4 O1

RESIDUE   11G     39
CONECT      O18    1 C8
CONECT      C8     3 O18  N7   C9
CONECT      N7     3 C8   C19  C2
CONECT      C19    4 N7   H1   H2   H3
CONECT      C2     3 N7   C3   C1
CONECT      C9     4 C8   C16  N10  H4
CONECT      C16    4 C9   C17  H5   H6
CONECT      C17    4 C16  H7   H8   H9
CONECT      N10    3 C9   C11  C3
CONECT      C11    4 N10  C15  C12  H10
CONECT      C15    4 C11  C14  H11  H12
CONECT      C14    4 C15  C13  H13  H14
CONECT      C13    4 C14  C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C3     3 C2   N10  N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H19
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H20
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C9
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C5
CONECT      H20    1 C1
END   
HET    11G             39
HETNAM     11G (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin
HETNAM   2 11G -6(5H)-one
FORMUL      11G    C14 H20 N4 O1

RESIDUE   11H     32
CONECT      O01    1 S02
CONECT      S02    4 O01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    2 S02  H7
CONECT      C05    3 S02  C06  C24
CONECT      C06    3 C05  C07  H1
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  C23
CONECT      C09    3 C08  O10  C11
CONECT      O10    1 C09
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  C21
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  S17
CONECT      C16    3 C11  C15  H5
CONECT      S17    4 C15  O18  O19  O20
CONECT      O18    1 S17
CONECT      O19    2 S17  H8
CONECT      O20    1 S17
CONECT      C21    3 C12  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C08  C21  C24
CONECT      C24    3 C05  C23  H6
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C24
CONECT      H7     1 O04
CONECT      H8     1 O19
END   
HET    11H             32
HETNAM     11H 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
FORMUL      11H    C14 H8 O8 S2

RESIDUE   11I     59
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C5   O2   O4
CONECT      C5     3 C3   C7   O6
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C10  O9
CONECT      C10    4 C8   C11  C19  C31
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C17  CL1
CONECT      C17    3 C15  C18  H9
CONECT      C18    3 C12  C17  H10
CONECT      C19    4 C10  C20  H11  H12
CONECT      C20    4 C19  N21  H13  H14
CONECT      C22    4 C23  N21  H15  H16
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24  H17  H18  H19
CONECT      C26    3 C24  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C23  C28  H23
CONECT      C30    4 C31  N21  H24  H25
CONECT      C31    4 C10  C30  H26  H27
CONECT      N21    3 C20  C22  C30
CONECT      O2     2 C1   C3
CONECT      O4     1 C3
CONECT      O6     2 C5   H29
CONECT      O9     1 C8
CONECT      CL1    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H29    1 O6
END   
HET    11I             59
HETNAM     11I methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)pipe
HETNAM   2 11I ridin-4-yl)-2-hydroxy-4-oxobut-2-enoate
FORMUL      11I    C25 H28 Cl1 N1 O4

RESIDUE   11J     36
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    11J             36
HETNAM     11J N-biphenyl-3-yl-2-iodobenzamide
FORMUL      11J    C19 H14 I1 N1 O1

RESIDUE   11K     52
CONECT      N1     3 N2   CAX  HN1
CONECT      N2     2 N1   CAW
CONECT      N3     3 CAT  CAW  HN3
CONECT      N4     3 CAL  CAM  CAN
CONECT      OAA    1 CAT
CONECT      CAB    3 CAD  CAU  HAB
CONECT      CAC    3 CAE  CAU  HAC
CONECT      CAD    3 CAB  CAV  HAD
CONECT      CAE    3 CAC  CAV  HAE
CONECT      CAF    3 CAW  CAX  HAF
CONECT      CAG    4 CAH  CAL  HAG HAGA
CONECT      CAH    4 CAG  CAM  HAH HAHA
CONECT      CAI    4 CAN  OAS  HAI HAIA
CONECT      CAJ    4 CAK  CAY  HAJ HAJA
CONECT      CAK    4 CAJ  CAY  HAK HAKA
CONECT      CAL    4 N4   CAG  HAL HALA
CONECT      CAM    4 N4   CAH  HAM HAMA
CONECT      CAN    4 N4   CAI  HAN HANA
CONECT      CAO    4 CAT  CAU  HAO HAOA
CONECT      OAS    2 CAI  CAV
CONECT      CAT    3 N3   OAA  CAO
CONECT      CAU    3 CAB  CAC  CAO
CONECT      CAV    3 CAD  CAE  OAS
CONECT      CAW    3 N2   N3   CAF
CONECT      CAX    3 N1   CAF  CAY
CONECT      CAY    4 CAJ  CAK  CAX  HAY
CONECT      HN3    1 N3
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAY    1 CAY
CONECT      HN1    1 N1
END   
HET    11K             52
HETNAM     11K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-
HETNAM   2 11K ylethoxy)phenyl]acetamide
FORMUL      11K    C20 H26 N4 O2

RESIDUE   11M     53
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C30
CONECT      C8     4 C15  O13  H8   H8A
CONECT      C10    4 C15  C11  H10 H10A
CONECT      C13    4 N22  C14  H13 H13A
CONECT      C15    4 C8   C10  C2   C14
CONECT      C17    3 N22  O61  C39
CONECT      C22    3 C42  S44  S59
CONECT      C24    3 C42  C25  H24
CONECT      C26    3 C25  C27  H26
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C15  C1   C3
CONECT      C3     3 C4   C2   O13
CONECT      O13    2 C8   C3
CONECT      C11    4 C10  N22  H11 H11A
CONECT      N22    3 C13  C17  C11
CONECT      C14    4 C13  C15  H14 H14A
CONECT      O61    1 C17
CONECT      C30    4 C6   N64  H30 H30A
CONECT      N64    3 C30 HN64 HN6A
CONECT      C39    3 C17  C41  S44
CONECT      C41    3 C39  C42  C27
CONECT      C42    3 C22  C24  C41
CONECT      S44    2 C22  C39
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C41  H27
CONECT      S59    2 C22  C29
CONECT      C29    4 S59  H29 H29A H29B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN64    1 N64
CONECT     HN6A    1 N64
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    11M             53
HETNAM     11M 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbony
HETNAM   2 11M l}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
FORMUL      11M    C23 H24 N2 O2 S2

RESIDUE   11N     50
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C8   C10  C3   C14
CONECT      C8     4 C7   O15  H8   H8A
CONECT      C10    4 C7   C11  H10 H10A
CONECT      C13    4 N22  C14  H13 H13A
CONECT      C15    4 C5   N33  H15 H15A
CONECT      C17    3 N22  O37  C19
CONECT      C20    3 C19  C41  H20
CONECT      C22    3 C41  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C41  C25  H26
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   O15
CONECT      C3     3 C4   C7   C2
CONECT      O15    2 C8   C2
CONECT      C11    4 C10  N22  H11 H11A
CONECT      N22    3 C13  C17  C11
CONECT      C14    4 C7   C13  H14 H14A
CONECT      N33    3 C15 HN33 HN3A
CONECT      O37    1 C17
CONECT      C19    3 C17  C20  H19
CONECT      C41    3 C20  C22  C26
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    11N             50
HETNAM     11N 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperid
HETNAM   2 11N in]-5-yl]methanamine
FORMUL      11N    C22 H24 N2 O2

RESIDUE   11O     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    4 C10  C12  O21 H111
CONECT      C12    4 C11  C13  O22 H121
CONECT      C13    4 C12  C14  O22 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H2O1
CONECT      O21    2 C11 H211
CONECT      O22    2 C12  C13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H2O1    1 O20
CONECT     H211    1 O21
END   
HET    11O             54
HETNAM     11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID
FORMUL      11O    C18 H32 O4

RESIDUE   11P     32
CONECT      O5     2 P4   HO5
CONECT      O6     1 P4
CONECT      O7     2 P4   HO7
CONECT      O8     2 P1   HO8
CONECT      P4     4 O5   O6   O7   C1
CONECT      C1     4 P4   O2   P1   C3
CONECT      O2     2 C1   HO2
CONECT      P1     4 O8   C1   O10  O9
CONECT      O10    1 P1
CONECT      O9     2 P1   HO9
CONECT      C3     4 C1   C16  C27  H3
CONECT      C16    4 C3   C17 H161 H162
CONECT      C17    4 C16  C23 H171 H172
CONECT      C23    3 C17  C26  C27
CONECT      C26    3 C23  C29  H26
CONECT      C29    3 C26  N25  H29
CONECT      N25    2 C29  C28
CONECT      C28    3 N25  C27  H28
CONECT      C27    3 C3   C23  C28
xxCONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      HO2    1 O2
xxCONECT      HO9    1 O9
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    11P             32
HETNAM     11P [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)
HETNAM   2 11P methylene]bis(phosphonic acid)
FORMUL      11P    C9 H13 N1 O7 P2

RESIDUE   11Q     36
CONECT      N      3 CA   CX   CD
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG   H4   H5
CONECT      O      1 C
CONECT      CX     4 N    C1   H6   H7
CONECT      C1     4 CX   C6   C2   H8
CONECT      C6     4 C1   C5   H9   H10
CONECT      C5     4 C6   C4   H11  H12
CONECT      C4     4 C5   C3   H13  H14
CONECT      C3     4 C4   C2   H15  H16
CONECT      C2     4 C1   C3   H17  H18
CONECT      CD     4 N    CG   H19  H20
CONECT      CG     4 CB   CD   H21  H22
CONECT      H2     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CX
CONECT      H7     1 CX
CONECT      H8     1 C1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 CD
CONECT      H20    1 CD
CONECT      H21    1 CG
CONECT      H22    1 CG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    11Q             36
HETNAM     11Q 1-(cyclohexylmethyl)-L-proline
FORMUL      11Q    C12 H21 N O2

RESIDUE   11R    135
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CX6
CONECT      CX6    4 OL5  CX5 HX61 HX62
CONECT      CX5    4 CX6  CX4 HX51 HX52
CONECT      CX4    4 CX5  CX3 HX41 HX42
CONECT      CX3    4 CX4  CX2 HX31 HX32
CONECT      CX2    4 CX3  CL6 HX21 HX22
CONECT      CL6    4 CX2  CL5 HL61 HL62
CONECT      CL5    4 CL6  CL4 HL51 HL52
CONECT      CL4    4 CL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    4 CL2  CAL HL11 HL12
CONECT      CAL    3 CL1  CAK  CAM
CONECT      CAK    4 CAL  CAJ  CAB  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    4 NAA  CAM  HAN HAN1
CONECT      CAM    3 CAL  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    11R            135
HETSYN     11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~
HETSYN   3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     11R RUTHENIUM WIRE, 11 CARBON LINKER
FORMUL      11R    C51 H75 N7 O1 Ru1

RESIDUE   11S     16
CONECT      C8     3 C9   N7   H8
CONECT      C9     3 C8   C5   H9
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4  CL10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C1   C5   N7
CONECT     CL10    1 C3
CONECT      N7     3 C8   C6   HN7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
END   
HET    11S             16
HETNAM     11S 5-chloro-1H-indole
FORMUL      11S    C8 H6 Cl1 N1

RESIDUE   11U     59
CONECT      C14    3 O32  C15  N1
CONECT      O32    1 C14
CONECT      C15    4 C14  N5   H15 H15A
CONECT      N5     3 C15  C16  H20
CONECT      C16    4 N5   C21  C17  H21
CONECT      C21    4 C16  C20 H301  H31
CONECT      C20    4 C21  C19  H28 H291
CONECT      C19    4 C20  C18 H261 H271
CONECT      C18    4 C19  C17 H241  H25
CONECT      C17    4 C16  C18  H22  H23
CONECT      N1     3 C14  C2   C5
CONECT      C2     4 N1   C7   C3   H2
CONECT      C7     3 C2   O22  N23
CONECT      O22    1 C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C31  C29
CONECT      C31    3 C28  N49  N48
CONECT      N49    2 C31 HN49
CONECT      N48    3 C31 HN48 HN4A
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 N5
CONECT      H21    1 C16
CONECT     H301    1 C21
CONECT      H31    1 C21
CONECT      H28    1 C20
CONECT     H291    1 C20
CONECT     H261    1 C19
CONECT     H271    1 C19
CONECT     H241    1 C18
CONECT      H25    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN49    1 N49
CONECT     HN48    1 N48
CONECT     HN4A    1 N48
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    11U             59
HETSYN     11U (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl
HETSYN   2 11U ]benzyl}pyrrolidine-2-carboxamide
HETNAM     11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)eth
HETNAM   2 11U anoyl)pyrrolidine-2-carboxamide
FORMUL      11U    C21 H31 N5 O2

RESIDUE   11V     61
CONECT      CAP    4 CAM  NBG  H1   H2
CONECT      CAM    4 CAP  OAX  H3   H4
CONECT      OAX    2 CAM  CAN
CONECT      CAN    4 OAX  CAQ  H5   H6
CONECT      CAQ    4 CAN  NBG  H7   H8
CONECT      NBG    3 CAP  CAQ  CAR
CONECT      CAR    4 NBG  CAO  H10  H11
CONECT      CAO    4 CAR  SAY  H12  H13
CONECT      SAY    2 CAO  C2
CONECT      C2     3 SAY  N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAW  C5
CONECT      NAW    3 C6   CAZ  H14
CONECT      CAZ    3 NAW  CAH  CAI
CONECT      CAH    3 CAZ  CAD  H15
CONECT      CAD    3 CAH  CAB  H16
CONECT      CAB    3 CAD  CAE  H17
CONECT      CAE    3 CAB  CAI  H18
CONECT      CAI    3 CAZ  CAE  H19
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBH
CONECT      C5     3 C6   C4   CAL
CONECT      CAL    3 C5   NAT  H20
CONECT      NAT    2 CAL  NBH
CONECT      NBH    3 C4   NAT  CAS
CONECT      CAS    4 NBH  CBF  H21  H22
CONECT      CBF    4 CAS  CLA  CBA  H23
CONECT      CLA    1 CBF
CONECT      CBA    3 CBF  CAJ  CAK
CONECT      CAJ    3 CBA  CAF  H24
CONECT      CAF    3 CAJ  CAC  H25
CONECT      CAC    3 CAF  CAG  H26
CONECT      CAG    3 CAC  CAK  H27
CONECT      CAK    3 CBA  CAG  H28
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 NAW
CONECT      H15    1 CAH
CONECT      H16    1 CAD
CONECT      H17    1 CAB
CONECT      H18    1 CAE
CONECT      H19    1 CAI
CONECT      H20    1 CAL
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CBF
CONECT      H24    1 CAJ
CONECT      H25    1 CAF
CONECT      H26    1 CAC
CONECT      H27    1 CAG
CONECT      H28    1 CAK
END   
HET    11V             61
HETNAM     11V 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)e
HETNAM   2 11V thyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-a
HETNAM   3 11V mine
FORMUL      11V    C25 H27 Cl1 N6 O1 S1

RESIDUE   11W     48
CONECT      CAK    3 CAI  CAX  H1
CONECT      CAI    3 CAK  CAH  H2
CONECT      CAH    3 CAI  CAJ  H3
CONECT      CAJ    3 CAH  CAL  H4
CONECT      CAL    3 CAJ  CAX  H5
CONECT      CAX    3 CAK  CAL  NAS
CONECT      NAS    2 CAX  NAT
CONECT      NAT    2 NAS  CAY
CONECT      CAY    3 NAT  CAP  CAO
CONECT      CAP    3 CAY  CAN  H6
CONECT      CAN    3 CAP  CAW  H7
CONECT      CAO    3 CAY  CAM  H8
CONECT      CAM    3 CAO  CAW  H9
CONECT      CAW    3 CAN  CAM  CAG
CONECT      CAG    3 CAW  CAF  H10
CONECT      CAF    3 CAG  CD1  H11
CONECT      CD1    4 CAF  CG   H12  H13
CONECT      CG     4 CD1  CD2  CB   H14
CONECT      CD2    3 CG   OAE  OAC
CONECT      OAE    1 CD2
CONECT      OAC    2 CD2  H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 CB   C    N    H18
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H19
CONECT      N      3 CA   H20  H21
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 CAP
CONECT      H7     1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAM
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CD1
CONECT      H13    1 CD1
CONECT      H14    1 CG
CONECT      H15    1 OAC
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 O
CONECT      H20    1 N
CONECT      H21    1 N
END   
HET    11W             48
HETSYN     11W trans-GluAzo
HETNAM     11W (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-
HETNAM   2 11W 1-yl]-L-glutamic acid
FORMUL      11W    C20 H21 N3 O4

RESIDUE   11X     26
CONECT      N1     2 C2   C6
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C10  C14  N8
CONECT      C14    3 C9   C13  H14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      C2     3 N1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C3   N8   H7   H7A
CONECT      C3     3 C2   C4   C7
CONECT      N8     3 C9   C7   HN8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
END   
HET    11X             26
HETSYN     11X PHENYL-PYRIDIN-3-YLMETHYL-AMINE
HETNAM     11X N-(pyridin-3-ylmethyl)aniline
FORMUL      11X    C12 H12 N2

RESIDUE   11Y     44
CONECT      OAA    1 CAS
CONECT      CAS    3 OAA  OAD  CBC
CONECT      OAD    2 CAS  H1
CONECT      CBC    3 CAS  CAQ  CAY
CONECT      CAQ    3 CBC  CBB  H2
CONECT      CAY    3 CBC  CLA  CAM
CONECT      CLA    1 CAY
CONECT      CAM    3 CAY  CAN  H3
CONECT      CAN    3 CAM  CBB  H4
CONECT      CBB    3 CAQ  CAN  NBE
CONECT      NBE    3 CBB  CBD  CAV
CONECT      CBD    4 NBE  CBA  CAW  H5
CONECT      CBA    3 CBD  SAR  CAP
CONECT      SAR    2 CBA  CAO
CONECT      CAO    3 SAR  CAX  H6
CONECT      CAX    3 CAO  BRA  CAP
CONECT      BRA    1 CAX
CONECT      CAP    3 CBA  CAX  H7
CONECT      CAV    3 NBE  OAC  CAU
CONECT      OAC    1 CAV
CONECT      CAU    3 CAV  OAE  CAW
CONECT      OAE    2 CAU  H8
CONECT      CAW    3 CBD  CAU  CAT
CONECT      CAT    3 CAW  OAB  CAZ
CONECT      OAB    1 CAT
CONECT      CAZ    3 CAT  CAK  CAL
CONECT      CAK    3 CAZ  CAI  H9
CONECT      CAI    3 CAK  CAH  H10
CONECT      CAH    3 CAI  CAJ  H11
CONECT      CAJ    3 CAH  CAL  H12
CONECT      CAL    3 CAZ  CAJ  H13
CONECT      H1     1 OAD
CONECT      H2     1 CAQ
CONECT      H3     1 CAM
CONECT      H4     1 CAN
CONECT      H5     1 CBD
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 OAE
CONECT      H9     1 CAK
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAJ
CONECT      H13    1 CAL
END   
HET    11Y             44
HETNAM     11Y 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-
HETNAM   2 11Y oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid
FORMUL      11Y    C22 H13 Br1 Cl1 N1 O5 S1

RESIDUE   11Z     51
CONECT      C4     4 C8   C1   H1   H2
CONECT      C5     4 C7   C2   H3   H4
CONECT      C6     4 C7   C3   H5   H6
CONECT      C7     4 C5   C6   H7   H8
CONECT      C8     4 C4   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C9   C11  H13  H14
CONECT      C11    4 C10  C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    4 C14  C16  H23  H24
CONECT      O2     1 C17
CONECT      C17    3 O2   O1   C16
CONECT      O1     2 C17  H25
CONECT      C16    4 C15  C17  H26  H27
CONECT      C1     4 C4   C3   C2   H28
CONECT      C3     4 C6   C1   H29  H30
CONECT      C2     4 C5   C1   H31  H32
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 O1
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C1
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C2
CONECT      H32    1 C2
END   
HET    11Z             51
HETNAM     11Z 11-cyclohexylundecanoic acid
FORMUL      11Z    C17 H32 O2

RESIDUE   120     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  N5' HC4'
CONECT      N5'    3 C4'  C6' HN5'
CONECT      C6'    3 C1'  N5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HN5'    1 N5'
END   
HET    120             31
HETNAM     120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-
HETNAM   2 120 CARBOXAMIDINE
FORMUL      120    C13 H12 N5 O1 1+

RESIDUE   121     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   N2'  C6'
CONECT      N2'    2 C1'  C3'
CONECT      C3'    3 N2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    121             31
HETNAM     121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM
HETNAM   2 121 IDINE
FORMUL      121    C13 H12 N5 O1 1+

RESIDUE   122     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    122             32
HETNAM     122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      122    C14 H13 N4 O1 1+

RESIDUE   123     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  CM3
CONECT      CM3    4 O3' H3'1 H3'2 H3'3
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H3'1    1 CM3
CONECT     H3'2    1 CM3
CONECT     H3'3    1 CM3
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    123             36
HETNAM     123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB
HETNAM   2 123 OXAMIDINE
FORMUL      123    C15 H15 N4 O2 1+

RESIDUE   124     33
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      C9     3 C5   C8   HC9
CONECT      C8     3 N3   C9   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    124             33
HETNAM     124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      124    C15 H14 N3 O1 1+

RESIDUE   125     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  FC' HB'1 HB'2
CONECT      FC'    1 CB'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    125             43
HETNAM     125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      125    C12 H18 F1 N2 O9 P1

RESIDUE   126     61
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  OF' HE'1 HE'2
CONECT      OF'    2 CE'  CG'
CONECT      CG'    4 OF'  CH' HG'1 HG'2
CONECT      CH'    4 CG'  OI' HH'1 HH'2
CONECT      OI'    2 CH'  CK'
CONECT      CK'    4 OI' HK'1 HK'2 HK'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HH'1    1 CH'
CONECT     HH'2    1 CH'
CONECT     HK'1    1 CK'
CONECT     HK'2    1 CK'
CONECT     HK'3    1 CK'
END   
HET    126             61
HETNAM     126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO
HETNAM   2 126 SPHATE
FORMUL      126    C17 H29 N2 O12 P1

RESIDUE   127     46
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  ND'
CONECT      ND'    3 OC' HD'1 HD'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    127             46
HETNAM     127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      127    C12 H20 N3 O10 P1

RESIDUE   128     63
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  C1F
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C1F
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1F    4 O3'  O2'  C2F  C6F
CONECT      C2F    3 C1F  C3F  N2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    3 C3F  C5F  N4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C1F  C5F  N6F
CONECT      N2F    3 C2F  O2F  O3F
CONECT      N4F    3 C4F  O4F  O5F
CONECT      N6F    3 C6F  O6F  O7F
CONECT      O2F    1 N2F
CONECT      O3F    1 N2F
CONECT      O4F    2 N4F  H4F
CONECT      O5F    1 N4F
CONECT      O6F    1 N6F
CONECT      O7F    1 N6F
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3F    1 C3F
CONECT      H4F    1 O4F
CONECT      H5F    1 C5F
END   
HET    128             63
HETNAM     128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE
HETNAM   2 128 NINE-TRIPHOSPHATE
FORMUL      128    C16 H17 N8 O19 P3

RESIDUE   129     18
CONECT      P      4 O1P  O2P  O3P  C4
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C4     4 P    C3   H41  H42
CONECT      C3     4 C4   N2   H31  H32
CONECT      N2     3 C3   C1   O2
CONECT      C1     3 N2   O1   H1
CONECT      O1     1 C1
CONECT      O2     2 N2   HO2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    129             18
HETNAM     129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID
FORMUL      129    C3 H8 N1 O5 P1

RESIDUE   12A     58
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CC   HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   S2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S2     2 C2   C2M
CONECT      C2M    4 S2  H2M1 H2M2 H2M3
CONECT      CC     3 N6   OO   N
CONECT      OO     1 CC
CONECT      N      3 CC   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
END   
HET    12A             58
HETNAM     12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'
HETNAM   2 12A -MONOPHOSPHATE
FORMUL      12A    C16 H23 N6 O11 P1 S1

RESIDUE   12B     20
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAB    3 CAA  CAF  NAE
CONECT      CAF    3 CAB  CAK  HAF
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAJ    3 CAK  CAD  HAJ
CONECT      CAD    3 CAA  CAJ  CAI
CONECT      CAI    3 CAD  CAM  HAI
CONECT      CAM    3 CAI  CAH  HAM
CONECT      CAH    3 CAM  CAC  HAH
CONECT      CAC    3 CAA  CAH  CAG
CONECT      CAG    3 CAC  OAL  NAE
CONECT      OAL    1 CAG
CONECT      NAE    3 CAB  CAG  HAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAE    1 NAE
END   
HET    12B             20
HETNAM     12B BENZO[CD]INDOL-2(1H)-ONE
FORMUL      12B    C11 H7 N1 O1

RESIDUE   12C     52
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N3   N4
CONECT      C10    3 C1   C8   N2
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C18  C23  H11
CONECT      N3     3 C9   C12  HN3
CONECT      C12    3 N3   C13  C14
CONECT      C13    3 C12  N4   C17
CONECT      N4     2 C9   C13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      C18    4 C11  N5  H181 H182
CONECT      N5     3 C18  C19  C21
CONECT      C19    4 N5   C20 H191 H192
CONECT      C20    4 C19  C23 H201 H202
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C11  C20  C22  H23
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
END   
HET    12C             52
HETNAM     12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI
HETNAM   2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
FORMUL      12C    C23 H22 Cl1 N5 O1

RESIDUE   12D     58
CONECT      P1     4 O1   O2   O3   O6
CONECT      O1     2 P1   H14
CONECT      O2     1 P1
CONECT      O3     2 P1   H15
CONECT      P2     4 O4   O5   O6   O7
CONECT      O4     1 P2
CONECT      O5     2 P2   H16
CONECT      O6     2 P1   P2
CONECT      O7     2 P2   C1
CONECT      C1     4 O7   C2   H1   H2
CONECT      C2     4 C1   O8   C3   H3
CONECT      O8     2 C2   C5
CONECT      C3     4 C2   O9   C4   H4
CONECT      O9     2 C3   C11
CONECT      C4     4 C3   O10  C5   H5
CONECT      O10    2 C4   C11
CONECT      C5     4 O8   C4   N1   H6
CONECT      N1     3 C5   C6   C10
CONECT      C6     3 N1   N2   H7
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C10
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8   H8   H9
CONECT      N4     2 C8   C9
CONECT      C9     3 N4   N5   H10
CONECT      N5     2 C9   C10
CONECT      C10    3 N1   C7   N5
CONECT      C11    4 O9   O10  C12  C16
CONECT      C12    4 C11  C13  N6   H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  N7
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  N8
CONECT      N6     3 C12  O11  O12
CONECT      N7     3 C14  O13  O14
CONECT      N8     3 C16  O15  O16
CONECT      O11    1 N6
CONECT      O12    1 N6
CONECT      O13    1 N7
CONECT      O14    1 N7
CONECT      O15    1 N8
CONECT      O16    1 N8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C15
xxCONECT      H14    1 O1
xxCONECT      H15    1 O3
xxCONECT      H16    1 O5
END   
HET    12D             58
HETNAM     12D 2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-
HETNAM   2 12D diyl]adenosine 5'-(trihydrogen diphosphate)
FORMUL      12D    C16 H16 N8 O16 P2

RESIDUE   12E     41
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      N4     2 C11  C12
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N4   C10  H11
CONECT      C12    3 N4   C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    12E             41
HETSYN     12E 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thio
HETSYN   2 12E semicarbazone; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydr
HETSYN   3 12E azino]carbonothioyl}-beta-D-glucosylamine; N-{[(2E)-2-(
HETSYN   4 12E pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-gluc
HETSYN   5 12E osylamine; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazin
HETSYN   6 12E o]carbonothioyl}-glucosylamine
HETNAM     12E N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonoth
HETNAM   2 12E ioyl}-beta-D-glucopyranosylamine
FORMUL      12E    C13 H18 N4 O5 S1

RESIDUE   12F    120
CONECT      C01    3 C02  C06  C07
CONECT      O01    2 C07  CAO
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  O01  H07 H07A
CONECT      C1'    4 C2'  O4'  NBS  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PCR
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  CBL
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 O01  CAM  CAQ
CONECT      CAP    3 CAN  CAQ  HAP
CONECT      CAQ    3 CAO  CAP  FBR
CONECT      CAR    3 CAU  NBS  NBT
CONECT      CAS    3 NBT  NBU  HAS
CONECT      CAT    3 CAU  NBU  NBV
CONECT      CAU    3 CAR  CAT  NBW
CONECT      CAV    3 NBS  NBW  HAV
CONECT      CAW    4 CAX  OCK  HAW HAWA
CONECT      CAX    4 CAW  CAY  OCL  HAX
CONECT      CAY    4 CAX  CAZ  OCM  HAY
CONECT      CAZ    4 CAY  CBA  OCN  HAZ
CONECT      CBA    4 CAZ  NBX  HBA HBAA
CONECT      CBB    3 CBE  NBX  NBY
CONECT      CBC    3 NBY  NBZ  OCO
CONECT      CBD    3 CBE  NBZ  OCP
CONECT      CBE    4 CBB  CBD  CBL  NCA
CONECT      CBF    3 CBG  CBH  NBX
CONECT      CBG    3 CBF  CBI  NCA
CONECT      CBH    3 CBF  CBP  HBH
CONECT      CBI    3 CBG  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  CBP
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      CBL    4 CAM  CBE  CBM  HBL
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  NCA  OCQ HCBN
CONECT      CBO    4 CBP  HBO HBOA HBOB
CONECT      CBP    3 CBH  CBJ  CBO
CONECT      FBR    1 CAQ
CONECT      NBS    3 C1'  CAR  CAV
CONECT      NBT    2 CAR  CAS
CONECT      NBU    2 CAS  CAT
CONECT      NBV    3 CAT HNBV HNBA
CONECT      NBW    2 CAU  CAV
CONECT      NBX    3 CBA  CBB  CBF
CONECT      NBY    2 CBB  CBC
CONECT      NBZ    3 CBC  CBD HNBZ
CONECT      NCA    3 CBE  CBG  CBN
CONECT      OCF    2 PCR HOCF
CONECT      OCG    1 PCR
CONECT      OCH    2 PCR  PCS
CONECT      OCI    1 PCS
CONECT      OCJ    2 PCS HOCJ
CONECT      OCK    2 CAW  PCS
CONECT      OCL    2 CAX HOCL
CONECT      OCM    2 CAY HOCM
CONECT      OCN    2 CAZ HOCN
CONECT      OCO    1 CBC
CONECT      OCP    1 CBD
CONECT      OCQ    2 CBN HOCQ
CONECT      PCR    4 O5'  OCF  OCG  OCH
CONECT      PCS    4 OCH  OCI  OCJ  OCK
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT     HBOB    1 CBO
CONECT     HNBV    1 NBV
CONECT     HNBA    1 NBV
CONECT     HNBZ    1 NBZ
CONECT     HOCL    1 OCL
CONECT     HOCM    1 OCM
CONECT     HOCN    1 OCN
xxCONECT     HOCF    1 OCF
xxCONECT     HOCJ    1 OCJ
CONECT     HOCQ    1 OCQ
CONECT     HCBN    1 CBN
END   
HET    12F            120
HETSYN     12F [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETSYN   2 12F ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-
HETSYN   3 12F HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOX
HETSYN   4 12F YPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]P
HETSYN   5 12F TERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIP
HETSYN   6 12F HOSPHATE
HETNAM     12F [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 12F etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-
HETNAM   3 12F [2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl
HETNAM   4 12F -4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]
HETNAM   5 12F pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen di
HETNAM   6 12F phosphate
FORMUL      12F    C43 H48 F1 N9 O17 P2

RESIDUE   12G     50
CONECT      CLA    1 CBB
CONECT      CBB    3 CLA  CAM  CBE
CONECT      CAM    3 CBB  CAI  H1
CONECT      CAI    3 CAM  CAK  H2
CONECT      CAK    3 CAI  CAO  H3
CONECT      CAO    3 CAK  CBE  H4
CONECT      CBE    3 CBB  CAO  CBF
CONECT      CBF    4 CBE  NBG  CAY  H5
CONECT      NBG    3 CBF  CBC  CAX
CONECT      CBC    3 NBG  CAR  CAS
CONECT      CAR    3 CBC  CAP  H6
CONECT      CAP    3 CAR  CAZ  H7
CONECT      CAZ    3 CAP  CAT  CAQ
CONECT      CAT    4 CAZ  CAU  H8   H9
CONECT      CAU    3 CAT  OAD  OAA
CONECT      OAD    1 CAU
CONECT      OAA    2 CAU  H10
CONECT      CAQ    3 CAZ  CAS  H11
CONECT      CAS    3 CBC  CAQ  H12
CONECT      CAX    3 NBG  OAC  CAW
CONECT      OAC    1 CAX
CONECT      CAW    3 CAX  OAE  CAY
CONECT      OAE    2 CAW  H13
CONECT      CAY    3 CBF  CAW  CAV
CONECT      CAV    3 CAY  OAB  CBD
CONECT      OAB    1 CAV
CONECT      CBD    3 CAV  CBA  CAN
CONECT      CBA    3 CBD  CL2  CAL
CONECT      CL2    1 CBA
CONECT      CAL    3 CBA  CAH  H14
CONECT      CAH    3 CAL  CAJ  H15
CONECT      CAJ    3 CAH  CAN  H16
CONECT      CAN    3 CBD  CAJ  H17
CONECT      H1     1 CAM
CONECT      H2     1 CAI
CONECT      H3     1 CAK
CONECT      H4     1 CAO
CONECT      H5     1 CBF
CONECT      H6     1 CAR
CONECT      H7     1 CAP
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 OAA
CONECT      H11    1 CAQ
CONECT      H12    1 CAS
CONECT      H13    1 OAE
CONECT      H14    1 CAL
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAN
END   
HET    12G             50
HETNAM     12G {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydro
HETNAM   2 12G xy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
FORMUL      12G    C25 H17 Cl2 N1 O5

RESIDUE   12H     39
CONECT      C1     4 C2   O13  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O14  O15
CONECT      O13    2 C1   H13
CONECT      O14    1 C12
CONECT      O15    2 C12  H15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 O13
CONECT      H15    1 O15
END   
HET    12H             39
HETNAM     12H 12-HYDROXYDODECANOIC ACID
FORMUL      12H    C12 H24 O3

RESIDUE   12I     33
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N9   H2
CONECT      C3     3 N1   C4   C17
CONECT      N3     3 C8   C9   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C10  C11  C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C17  H7
CONECT      C8     3 N3   C4   N9
CONECT      C9     4 N3   C10 H91C H92C
CONECT      C10    4 N4   C9  H101 H102
CONECT      C11    4 N4   C12 H111 H112
CONECT      C17    3 C3   C7   H17
CONECT      C12    4 N3   C11 H121 H122
CONECT      N9     2 C2   C8
CONECT      C13    4 N4  H131 H132 H133
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    12I             33
HETNAM     12I 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE
FORMUL      12I    C13 H16 N4

RESIDUE   12J     36
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      C1     3 I    C2   C6
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   C7
CONECT      O2     2 C10  C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O1   C2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O2   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O2   C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    12J             36
HETSYN     12J 2-Iodo-N-(3-isopropoxyphenyl)benzamide
HETNAM     12J 2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide
FORMUL      12J    C16 H16 I1 N1 O2

RESIDUE   12K     26
CONECT      C1     3 O2   N3   OXT
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H1
CONECT      C4     4 N3   C5   C6   C10
CONECT      C5     4 C4   H2   H3   H4
CONECT      C6     4 C4   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C4   C9   H13  H14
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    12K             26
HETNAM     12K (1-methylcyclohexyl)carbamic acid
FORMUL      12K    C8 H15 N1 O2

RESIDUE   12L     24
CONECT      N19    3 C20  C21  H2
CONECT      C20    4 N19  C23  H26  H27
CONECT      C21    4 N19  C22  C27  H28
CONECT      C22    4 C21  C23  C24  H29
CONECT      C23    4 C20  C22  C24  H30
CONECT      C24    4 C22  C23  C25  C26
CONECT      C25    4 C24  H31  H32  H33
CONECT      C26    4 C24  H34  H35  H36
CONECT      C27    3 C21  O28  OXT
CONECT      O28    1 C27
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H2     1 N19
CONECT      OXT    2 C27  HXT
CONECT      HXT    1 OXT
END   
HET    12L             24
HETNAM     12L (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-car
HETNAM   2 12L boxylic acid
FORMUL      12L    C8 H13 N1 O2

RESIDUE   12M     22
CONECT      CAH    4 CAD HAH1 HAH2 HAH3
CONECT      CAD    4 CAH  CAA HAD1 HAD2
CONECT      CAA    3 CAD  CAC  CAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAI  CAB  HAE
CONECT      CAB    3 CAA  CAE  CAF
CONECT      CAF    4 CAB  OAJ HAF1 HAF2
CONECT      OAJ    2 CAF  HAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAJ    1 OAJ
END   
HET    12M             22
HETNAM     12M (2-ETHYLPHENYL)METHANOL
FORMUL      12M    C9 H12 O1

RESIDUE   12N     27
CONECT      N29    3 C30  H37  H2
CONECT      C30    4 N29  C31  C37  H38
CONECT      C31    4 C30  C32  H39  H40
CONECT      C32    4 C31  C33  C34  H41
CONECT      C33    4 C32  C35  H42  H43
CONECT      C34    4 C32  C35  H44  H45
CONECT      C35    4 C33  C34  H46  H47
CONECT      O36    2 C37  H48
CONECT      C37    4 C30  O36  C40  H49
CONECT      O38    1 C40
CONECT      C40    3 C37  O38  OXT
CONECT      H37    1 N29
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 O36
CONECT      H49    1 C37
CONECT      H2     1 N29
CONECT      OXT    2 C40  HXT
CONECT      HXT    1 OXT
END   
HET    12N             27
HETNAM     12N (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid
FORMUL      12N    C8 H15 N1 O3

RESIDUE   12O     59
CONECT      O33    2 C31  H1
CONECT      C31    3 O33  O32  C26
CONECT      O32    1 C31
CONECT      C26    4 C31  C27  C25  H2
CONECT      C27    4 C26  C28  H3   H4
CONECT      C28    4 C27  C29  H5   H6
CONECT      C29    4 C28  C30  H7   H8
CONECT      C30    4 C29  C25  H9   H10
CONECT      C25    4 C26  C30  C23  H11
CONECT      C23    3 C25  O24  N14
CONECT      O24    1 C23
CONECT      N14    3 C23  C15  C13
CONECT      C15    4 N14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H16
CONECT      C21    3 C22  C20  H17
CONECT      C20    3 C21  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  C13
CONECT      C13    4 N14  C18  C12  H20
CONECT      C12    4 C13  N8   H21  H22
CONECT      N8     3 C12  C7   C9
CONECT      C7     3 N8   O11  C2
CONECT      O11    1 C7
CONECT      C2     3 C7   C3   C1
CONECT      C9     3 N8   O10  C3
CONECT      O10    1 C9
CONECT      C3     3 C2   C9   C4
CONECT      C4     3 C3   C5   H23
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C5   C1   H25
CONECT      C1     3 C2   C6   H26
CONECT      H1     1 O33
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C25
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C13
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C1
END   
HET    12O             59
HETNAM     12O (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-
HETNAM   2 12O 2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}c
HETNAM   3 12O yclohexanecarboxylic acid
FORMUL      12O    C26 H26 N2 O5

RESIDUE   12P     87
CONECT      O37    2 C36  H37
CONECT      C36    4 O37  C35 H361 H362
CONECT      C35    4 C36  O34 H351 H352
CONECT      O34    2 C35  C33
CONECT      C33    4 O34  C32 H331 H332
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C30
CONECT      C30    4 O31  C29 H301 H302
CONECT      C29    4 C30  O28 H291 H292
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26 H271 H272
CONECT      C26    4 C27  O25 H261 H262
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C21
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      H37    1 O37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    12P             87
HETSYN     12P POLYETHYLENE GLYCOL PEG400
HETNAM     12P DODECAETHYLENE GLYCOL
FORMUL      12P    C24 H50 O13

RESIDUE   12Q     21
CONECT      CAH    4 NAC HAH1 HAH2 HAH3
CONECT      NAC    3 CAH  CAA  CAG
CONECT      CAA    3 NAC  CAD  CAB
CONECT      CAD    3 CAA  CAI  HAD
CONECT      CAI    3 CAD  CAK  HAI
CONECT      CAK    3 CAI  CAF  HAK
CONECT      CAF    3 CAK  CAB  HAF
CONECT      CAB    3 CAA  CAF  CAE
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      CAJ    3 CAE  CAG  HAJ
CONECT      CAG    3 NAC  CAJ  OAL
CONECT      OAL    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
END   
HET    12Q             21
HETSYN     12Q 1-METHYL-2-QUINOLONE
HETNAM     12Q 1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      12Q    C10 H9 N1 O1

RESIDUE   12R     27
CONECT      C4     3 C5   N3   N11
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N1   N7
CONECT      C10    3 C5   N9   H2
CONECT      C13    3 C14  N12  C18
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H3
CONECT      N7     3 C6   N9   H4
CONECT      N9     2 C10  N7
CONECT      N11    3 C4   N12  H5
CONECT      N12    3 C13  N11  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C13  C17  H10
CONECT      H1     1 C14
CONECT      H2     1 C10
CONECT      H3     1 C2
CONECT      H4     1 N7
CONECT      H5     1 N11
CONECT      H6     1 N12
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
END   
HET    12R             27
HETNAM     12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
FORMUL      12R    C11 H10 N6

RESIDUE   12S     63
CONECT      N26    3 C26  H1   H2
CONECT      C26    3 N26  C25  N21
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C25  C27  C23
CONECT      C27    4 C24  H4   H5   H6
CONECT      C23    3 C24  C22  H7
CONECT      N21    2 C26  C22
CONECT      C22    3 C23  N21  C28
CONECT      C28    4 C22  C29  H8   H9
CONECT      C29    4 C28  C5   H10  H11
CONECT      C5     3 C29  C4   C6
CONECT      C4     3 C5   C3   H12
CONECT      C6     3 C5   C1   H13
CONECT      C1     3 C6   C7   C2
CONECT      C7     4 C1   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   N10  H18  H19
CONECT      N10    3 C9   H20  H21
CONECT      C2     3 C1   C3   H23
CONECT      C3     3 C4   C2   C19
CONECT      C19    4 C3   C18  H24  H25
CONECT      C18    4 C19  C12  H26  H27
CONECT      C12    3 C18  C13  N11
CONECT      C13    3 C12  C14  H28
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  N16  C15
CONECT      N16    3 C16  H29  H30
CONECT      C15    3 C16  C14  H31
CONECT      C14    3 C13  C15  C17
CONECT      C17    4 C14  H32  H33  H34
CONECT      H1     1 N26
CONECT      H2     1 N26
CONECT      H3     1 C25
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C23
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N10
CONECT      H21    1 N10
CONECT      H23    1 C2
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C13
CONECT      H29    1 N16
CONECT      H30    1 N16
CONECT      H31    1 C15
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C17
END   
HET    12S             63
HETNAM     12S 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d
HETNAM   2 12S iyl}bis(4-methylpyridin-2-amine)
FORMUL      12S    C25 H33 N5

RESIDUE   12T     20
CONECT      NAA    3 CAK HNAA HNAB
CONECT      OAB    2 CAI HOAB
CONECT      OAC    1 CAJ
CONECT      OAD    1 CAI
CONECT      OAE    2 CAJ HOAE
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAI    3 OAB  OAD  CAL
CONECT      CAJ    3 OAC  OAE  CAM
CONECT      CAK    3 NAA  CAH  CAM
CONECT      CAL    3 CAF  CAH  CAI
CONECT      CAM    3 CAG  CAJ  CAK
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAB    1 OAB
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    12T             20
HETNAM     12T 2-aminobenzene-1,4-dicarboxylic acid
FORMUL      12T    C8 H7 N1 O4

RESIDUE   12U     62
CONECT      C14    3 O32  C5   N1
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C50  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C52  H46 H46A
CONECT      C52    4 C46  C51  H52 H52A
CONECT      C51    4 C52  C50  H51 H51A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C9   C27
CONECT      C9     3 C28  N10  N11
CONECT      N10    2 C9  HN10
CONECT      N11    3 C9  HN11 HN1A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN10    1 N10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    12U             62
HETSYN     12U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohepty
HETSYN   2 12U lamino)ethanoyl]pyrrolidine-2-carboxamide
HETNAM     12U N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolina
HETNAM   2 12U mide
FORMUL      12U    C22 H33 N5 O2

RESIDUE   12V     66
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5B
CONECT      PB     4 O1'  O1B  O2B  O3A
CONECT      C1'    4 O1'  C2'  S5'  H1'
CONECT      O1'    2 PB   C1'
CONECT      O1A    1 PA
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    2 PB  HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5'    4 C4'  S5'  C6'  H5'
CONECT      S5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      HN3    1 N3
END   
HET    12V             66
HETSYN     12V URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE
HETNAM     12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro
HETNAM   2 12V xymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-
HETNAM   3 12V (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy
HETNAM   4 12V tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      12V    C17 H27 N3 O16 P2 S1

RESIDUE   12W     19
CONECT      C25    3 O26  O27  OXT
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  C29  C32  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C28  C31  H33  H34
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    12W             19
HETNAM     12W cyclopentyl hydrogen carbonate
FORMUL      12W    C6 H10 O3

RESIDUE   12X     56
CONECT      C10    3 O11  C12  OXT
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N16  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  O33  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C12  C15  H2
CONECT      O33    2 C14  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C47
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C34  C38  C40
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  O45
CONECT      C43    3 C38  C42 BR44
CONECT     BR44    1 C43
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H38  H39  H40
CONECT      C47    3 C36  C48  N51
CONECT      C48    3 C47  S49  H41
CONECT      S49    2 C48  C50
CONECT      C50    3 S49  N51  N52
CONECT      N51    2 C47  C50
CONECT      N52    3 C50  C53  H42
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  C57  H43
CONECT      C56    4 C55  H44  H45  H46
CONECT      C57    4 C55  H47  H48  H49
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H35    1 C35
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C48
CONECT      H42    1 N52
CONECT      H43    1 C55
CONECT      H44    1 C56
CONECT      H45    1 C56
CONECT      H46    1 C56
CONECT      H47    1 C57
CONECT      H48    1 C57
CONECT      H49    1 C57
CONECT      H2     1 N16
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
END   
HET    12X             56
HETNAM     12X (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)ami
HETNAM   2 12X no]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
FORMUL      12X    C22 H23 Br1 N4 O5 S1

RESIDUE   12Y     56
CONECT      C10    3 O11  C12  OXT
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N16  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  O33  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C12  C15  H2
CONECT      O33    2 C14  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C47
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C34  C38  C40
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  O45
CONECT      C43    3 C38  C42  H38
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H39  H40  H41
CONECT      C47    3 C36  C48  N51
CONECT      C48    3 C47  S49  H42
CONECT      S49    2 C48  C50
CONECT      C50    3 S49  N51  N52
CONECT      N51    2 C47  C50
CONECT      N52    3 C50  C53  H43
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  C57  H44
CONECT      C56    4 C55  H45  H46  H47
CONECT      C57    4 C55  H48  H49  H50
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H35    1 C35
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      H38    1 C43
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C46
CONECT      H42    1 C48
CONECT      H43    1 N52
CONECT      H44    1 C55
CONECT      H45    1 C56
CONECT      H46    1 C56
CONECT      H47    1 C56
CONECT      H48    1 C57
CONECT      H49    1 C57
CONECT      H50    1 C57
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N16
END   
HET    12Y             56
HETNAM     12Y (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-
HETNAM   2 12Y thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
FORMUL      12Y    C22 H24 N4 O5 S1

RESIDUE   12Z     39
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   N8
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   O9   C13
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   C18  HN8
CONECT      O9     1 C6
CONECT      C10    3 N11  C15  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C6   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C17  C21  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N8   C17  C19  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    12Z             39
HETNAM     12Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-
HETNAM   2 12Z 3-yl)methanone
FORMUL      12Z    C15 H18 N4 O1 S1

RESIDUE   130     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  C5B  H4'
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C1B  C5B  H6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT      HO6    1 O6'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5'    1 C5B
CONECT      H6'    1 C6B
END   
HET    130             41
HETNAM     130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN
HETNAM   2 130 E
FORMUL      130    C20 H16 N4 O1

RESIDUE   132     43
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      C9     3 C5   C8   HC9
CONECT      C8     3 N3   C9   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  C5B  H4'
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C1B  C5B  H6'
CONECT      CL2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT      HO6    1 O6'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5'    1 C5B
CONECT      H6'    1 C6B
END   
HET    132             43
HETNAM     132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX
HETNAM   2 132 AMIDINE
FORMUL      132    C21 H17 Cl1 N3 O1 1+

RESIDUE   133     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H101 H102
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H301 H302 H303
CONECT      C40    4 C20 H401 H402 H403
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT     HO'6    1 O6'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H20    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    133             44
HETNAM     133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA
HETNAM   2 133 ZOLE-5-CARBOXAMIDINE
FORMUL      133    C18 H19 F1 N4 O2

RESIDUE   134     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C5'  C6B
CONECT      C1B    4 C2B  C6B  CM   H1'
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  C4B H3'1 H3'2
CONECT      C4B    4 C3B  C5B H4'1 H4'2
CONECT      C5B    4 C4B  C6B H5'1 H5'2
CONECT      C6B    4 O5'  C1B  C5B  H6'
CONECT      CM     4 C1B  HM1  HM2  HM3
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT     HO'6    1 O6'
CONECT      H1'    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H4'1    1 C4B
CONECT     H4'2    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H6'    1 C6B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    134             52
HETNAM     134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL
HETNAM   2 134 ]-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      134    C22 H24 F1 N3 O2

RESIDUE   135     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  O14
CONECT      O14    2 C14  H14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
END   
HET    135             32
HETNAM     135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE
FORMUL      135    C14 H13 N3 O2

RESIDUE   136     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C21  C12
CONECT      C21    4 C11 H211 H212 H213
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  I13  C14
CONECT      I13    1 C13
CONECT      C14    3 C9   C13  O14
CONECT      O14    2 C14  H14
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H12    1 C12
CONECT      H14    1 O14
END   
HET    136             35
HETNAM     136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M
HETNAM   2 136 ETHYL-BENZAMIDE
FORMUL      136    C15 H13 Cl1 I1 N3 O2

RESIDUE   137     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 C2'  NH  H1'1 H1'2
CONECT      NH     3 C1'  C2   HNH
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 NH   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O71  O72
CONECT      O71    2 C7   HO7
CONECT      O72    1 C7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HNH    1 NH
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O71
END   
HET    137             41
HETNAM     137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT
HETNAM   2 137 E
FORMUL      137    C12 H18 N1 O9 P1

RESIDUE   138     89
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     2 C4   HO4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 N1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C9   C5
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   OA2  CA1  C14
CONECT      OA2    2 C10  HA2
CONECT      CA1    4 C10  N18 HA11 HA12
CONECT      C5     3 C4A  C6   H5
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C17  C16
CONECT      C17    3 C11  O17  N
CONECT      O17    1 C17
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C10  C13  C15
CONECT      N      3 C17  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      2 C    HO
CONECT      OT     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   HE1
CONECT      C24    4 O24  C23  C25  H24
CONECT      O24    2 C24  HO5
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23  HO3
CONECT      C22    4 C23  O26  N21  H22
CONECT      O26    2 C22  C25
CONECT      C25    4 C24  O26  C27  H25
CONECT      C27    4 C25  O28 H271 H272
CONECT      O28    2 C27  P29
CONECT      N21    3 C22  C20  H21
CONECT      C20    3 N21  O20  C19
CONECT      O20    1 C20
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 CA1  C19  H18
CONECT      P29    4 O28  O30  O31  O32
CONECT      O30    2 P29  HO0
CONECT      O31    2 P29  HO1
CONECT      O32    1 P29
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HO4    1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA2    1 OA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      H24    1 C24
CONECT      HO5    1 O24
CONECT      H23    1 C23
CONECT      HO3    1 O23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H21    1 N21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 N18
xxCONECT      HO0    1 O30
xxCONECT      HO1    1 O31
END   
HET    138             89
HETNAM     138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU
HETNAM   2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN
HETNAM   3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
FORMUL      138    C30 H37 N6 O15 P1

RESIDUE   139     67
CONECT      PA     4 O1A  O2A  O5D  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PA   PB
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5D    4 O5D  C4D HA51 HA52
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  HD2
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D  HD3
CONECT      O5B    2 C5B  HB5
CONECT      C5B    4 O5B  C4B HU51 HU52
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N1U  H1B
CONECT      C2B    4 C1B  C3B HU21 HU22
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 PB   C3B
CONECT      N1U    3 C1B  C6U  C2U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C6U  C4U  H5U
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     HA51    1 C5D
CONECT     HA52    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      HD2    1 O2D
CONECT      H3D    1 C3D
CONECT      HD3    1 O3D
CONECT      HB5    1 O5B
CONECT     HU51    1 C5B
CONECT     HU52    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT     HU21    1 C2B
CONECT     HU22    1 C2B
CONECT      H3B    1 C3B
CONECT      H6U    1 C6U
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
END   
HET    139             67
HETNAM     139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH
HETNAM   2 139  2'-DEOXYURIDINE
FORMUL      139    C19 H25 N7 O14 P2

RESIDUE   13A     33
CONECT      O21    1 S16
CONECT      S16    4 O21  O20  N17  N15
CONECT      O20    1 S16
CONECT      N17    3 S16  C18  H17
CONECT      C18    3 N17  O19  C13
CONECT      O19    1 C18
CONECT      C13    3 C18  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  H11
CONECT      N15    3 S16  C14  H15
CONECT      C14    3 C13  N15  N10
CONECT      N10    3 C11  C14  C5
CONECT      C5     4 N10  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C4     4 C5   O7   C3   H4
CONECT      O7     2 C4   HO7
CONECT      C3     4 C4   O6   C2   H3
CONECT      O6     2 C3   HO6
CONECT      C2     4 O1   C3   C8   H2
CONECT      C8     4 C2   O9   H81  H82
CONECT      O9     2 C8   HO9
CONECT      H17    1 N17
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
END   
HET    13A             33
HETNAM     13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-
HETNAM   2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6
HETNAM   3 13A ]THIADIAZIN-4S-ONE
FORMUL      13A    C9 H12 N4 O7 S1

RESIDUE   13C     43
CONECT      C1     3 C2   O2   N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N1  H171 H172
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      N1     3 C1   C17  H1
CONECT      O5     1 C9
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      HA     1 O4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    13C             43
HETNAM     13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2
HETNAM   2 13C -BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE
FORMUL      13C    C17 H20 Cl1 N1 O4

RESIDUE   13D     15
CONECT      CA     4 CB   NAA HAC1 HAC2
CONECT      CB     4 CA   CC  HBC1 HBC2
CONECT      CC     4 CB   ND  HCC1 HCC2
CONECT      ND     3 CC  HDN1 HDN2
CONECT      NAA    3 CA  HAA1 HAA2
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDN1    1 ND
CONECT     HDN2    1 ND
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    13D             15
HETNAM     13D 1,3-DIAMINOPROPANE
FORMUL      13D    C3 H10 N2

RESIDUE   13E     41
CONECT      N      3 C1   H1   H2
CONECT      C1     4 N    C2   C9   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H7
CONECT      C5     3 C3   C7   H8
CONECT      C6     3 C4   C8   H9
CONECT      C7     3 C5   C8   H10
CONECT      C8     3 C6   C7   H11
CONECT      C9     4 C1   N2   H12  H13
CONECT      N2     3 C9   C10  H14
CONECT      C10    4 N2   C11  C    H16
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  SD   H19  H20
CONECT      SD     2 C12  C13
CONECT      C13    4 SD   H21  H22  H23
CONECT      C      3 C10  O    O1
CONECT      O      1 C
CONECT      O1     2 C    H24
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 N2
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 O1
END   
HET    13E             41
HETNAM     13E N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
FORMUL      13E    C14 H22 N2 O2 S1

RESIDUE   13F     37
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  N    H2   H3
CONECT      C5     3 C4   C12  S
CONECT      C6     3 C11  C7   N2
CONECT      C11    3 C6   C10  H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C5   C13  H9
CONECT      C13    3 C14  C12  C2
CONECT      N1     3 C1   C2   H10
CONECT      N2     3 C6   S    H11
CONECT      C3     3 C4   C2   H12
CONECT      O2     1 C1
CONECT      C1     3 N1   O2   N
CONECT      C2     3 C13  N1   C3
CONECT      N      3 C14  C1   C
CONECT      C      4 N    H13  H14  H15
CONECT      S      4 C5   N2   O    O1
CONECT      O      1 S
CONECT      O1     1 S
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    13F             37
HETNAM     13F 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6
HETNAM   2 13F -sulfonamide
FORMUL      13F    C15 H15 N3 O3 S1

RESIDUE   13H     53
CONECT      C18    4 C17 H118 H218 H318
CONECT      C17    4 C18  C16 H117 H217
CONECT      C16    4 C17  C15 H116 H216
CONECT      C15    4 C16  C14 H115 H215
CONECT      C14    4 C15  C13 H114 H214
CONECT      C13    4 C14  O3   C12  H13
CONECT      O3     2 C13  H3
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     4 C9   C7  H18C H28C
CONECT      C7     4 C8   C6  H17C H27C
CONECT      C6     4 C7   C5  H16C H26C
CONECT      C5     4 C6   C4  H15C H25C
CONECT      C4     4 C5   C3  H14C H24C
CONECT      C3     4 C4   C2  H13C H23C
CONECT      C2     4 C3   C1  H12C H22C
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT      H13    1 C13
CONECT      H3     1 O3
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H18C    1 C8
CONECT     H28C    1 C8
CONECT     H17C    1 C7
CONECT     H27C    1 C7
CONECT     H16C    1 C6
CONECT     H26C    1 C6
CONECT     H15C    1 C5
CONECT     H25C    1 C5
CONECT     H14C    1 C4
CONECT     H24C    1 C4
CONECT     H13C    1 C3
CONECT     H23C    1 C3
CONECT     H12C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 O1
END   
HET    13H             53
HETNAM     13H (9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID
FORMUL      13H    C18 H32 O3

RESIDUE   13I     54
CONECT      C01    3 C02  C06  O28
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  O27
CONECT      C04    3 C03  C05  CL
CONECT      C05    3 C04  C06  C19
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  H09
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    3 C17  C19  O20
CONECT      C19    4 C05  C18 H191 H192
CONECT      O20    1 C18
CONECT      C21    4 C17  O22  O23  H21
CONECT      O22    2 C21  H22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      CL     1 C04
CONECT      O27    2 C03  H27
CONECT      O28    2 C01  H28
CONECT      H02    1 C02
CONECT      H28    1 O28
CONECT      H27    1 O27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H09    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 O22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    13I             54
HETNAM     13I (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,
HETNAM   2 13I 7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-
HETNAM   3 13I 10-CARBOXYLATE
FORMUL      13I    C20 H26 Cl1 N1 O6

RESIDUE   13J     71
CONECT      C4     3 C6   C13  H1
CONECT      C7     3 C5   C14  H2
CONECT      C6     3 C4   C14  H3
CONECT      C9     3 N30  N31  H4
CONECT      C13    3 C4   C5   C29
CONECT      C20    4 C21  C22  H5   H6
CONECT      C21    4 C20  C24  H7   H8
CONECT      C8     3 C11  C12  H9
CONECT      C18    3 C12  N36  O37
CONECT      C16    3 C10  N30  N33
CONECT      C19    3 C28  N34  O38
CONECT      C26    4 C29  H10  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C11  H14
CONECT      C3     3 C1   C12  H15
CONECT      C5     3 C7   C13  H16
CONECT      C10    3 C16  C15  C17
CONECT      C11    3 C8   C2   C15
CONECT      C12    3 C8   C18  C3
CONECT      C14    3 C7   C6   N36
CONECT      C15    3 C10  C11  N32
CONECT      C17    3 C10  N31  N35
CONECT      C22    4 C20  N34  H17  H18
CONECT      C23    4 C24  N34  H19  H20
CONECT      C24    4 C21  C23  N33  H21
CONECT      C25    4 C28  H22  H23  H24
CONECT      C27    4 C29  H25  H26  H27
CONECT      C28    4 C19  C25  H28  H29
CONECT      C29    4 C13  C26  C27  H30
CONECT      N30    2 C9   C16
CONECT      N31    2 C9   C17
CONECT      N32    2 C15  N33
CONECT      N33    3 C16  C24  N32
CONECT      N34    3 C19  C22  C23
CONECT      N35    3 C17  H31  H32
CONECT      N36    3 C18  C14  H33
CONECT      O37    1 C18
CONECT      O38    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C8
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 N35
CONECT      H32    1 N35
CONECT      H33    1 N36
END   
HET    13J             71
HETNAM     13J 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazo
HETNAM   2 13J lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza
HETNAM   3 13J mide
FORMUL      13J    C29 H33 N7 O2

RESIDUE   13K     53
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  N03  N05
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C07  H04
CONECT      N05    2 C02  C06
CONECT      C06    3 N05  C07  H06
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  N10
CONECT      C09    3 C08  C19  H09
CONECT      N10    2 C08  C11
CONECT      C11    3 N10  N12  N18
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 N12  C16  H17 H17A
CONECT      N18    2 C11  C19
CONECT      C19    3 C09  N18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C24    3 C21  C25  H24
CONECT      C25    3 C24  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      C28    3 C23  C25  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  H30 H30A H30B
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    13K             53
HETNAM     13K N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipy
HETNAM   2 13K rimidine-2',6-diamine
FORMUL      13K    C20 H23 N7 O3

RESIDUE   13L     71
CONECT      C4     3 C6   C13  H1
CONECT      C7     3 C5   C14  H2
CONECT      C6     3 C4   C14  H3
CONECT      C9     3 N30  N31  H4
CONECT      C13    3 C4   C5   C29
CONECT      C20    4 C21  C22  H5   H6
CONECT      C21    4 C20  C24  H7   H8
CONECT      C8     3 C11  C12  H9
CONECT      C18    3 C12  N36  O37
CONECT      C16    3 C10  N30  N33
CONECT      C19    3 C28  N34  O38
CONECT      C26    4 C29  H10  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C11  H14
CONECT      C3     3 C1   C12  H15
CONECT      C5     3 C7   C13  H16
CONECT      C10    3 C16  C15  C17
CONECT      C11    3 C8   C2   C15
CONECT      C12    3 C8   C18  C3
CONECT      C14    3 C7   C6   N36
CONECT      C15    3 C10  C11  N32
CONECT      C17    3 C10  N31  N35
CONECT      C22    4 C20  N34  H17  H18
CONECT      C23    4 C24  N34  H19  H20
CONECT      C24    4 C21  C23  N33  H21
CONECT      C25    4 C28  H22  H23  H24
CONECT      C27    4 C29  H25  H26  H27
CONECT      C28    4 C19  C25  H28  H29
CONECT      C29    4 C13  C26  C27  H30
CONECT      N30    2 C9   C16
CONECT      N31    2 C9   C17
CONECT      N32    2 C15  N33
CONECT      N33    3 C16  C24  N32
CONECT      N34    3 C19  C22  C23
CONECT      N35    3 C17  H31  H32
CONECT      N36    3 C18  C14  H33
CONECT      O37    1 C18
CONECT      O38    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C8
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 N35
CONECT      H32    1 N35
CONECT      H33    1 N36
END   
HET    13L             71
HETNAM     13L 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazo
HETNAM   2 13L lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza
HETNAM   3 13L mide
FORMUL      13L    C29 H33 N7 O2

RESIDUE   13M     62
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C5   H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C9   C12
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3   H12 H12A H12B
CONECT      C15    4 C8   N99  H15 H15A
CONECT      C17    3 C19  C87  C93
CONECT      C19    3 C17  C96  C98
CONECT      C22    3 C87  C99  H22
CONECT      C85    3 C86  C95  H85
CONECT      C86    3 C85  C88  H86
CONECT      C87    3 C17  C22  C97
CONECT      C88    3 C86  C89  H88
CONECT      C89    3 C88  C91  C96
CONECT      C91    3 C89  C92  H91
CONECT      C92    3 C91  C98  H92
CONECT      C93    3 C17  C94  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C85  C94  C96
CONECT      C96    3 C19  C89  C95
CONECT      C97    3 C87  N99  O99
CONECT      C98    3 C19  C92  C99
CONECT      C99    3 C22  C98  H99
CONECT      N99    3 C15  C97 HN99
CONECT      O99    1 C97
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H22    1 C22
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT      H88    1 C88
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H99    1 C99
CONECT     HN99    1 N99
END   
HET    13M             62
HETNAM     13M (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}
HETNAM   2 13M benzyl)butanoic acid
FORMUL      13M    C30 H27 N1 O4

RESIDUE   13N     60
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CAJ    3 CAL  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CBC    3 CAL  CAM  CAT
CONECT      CAT    4 CBC  NAW HAT1 HAT2
CONECT      NAW    3 CAT  CAZ  HAW
CONECT      CAZ    3 NAW  OAC  CBG
CONECT      OAC    1 CAZ
CONECT      CBG    4 CAZ  CAS  CAX  HBG
CONECT      CAS    4 CBG  CAQ HAS1 HAS2
CONECT      CAQ    4 CAS  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAG HAO1 HAO2
CONECT      CAG    3 CAO  CAH  HAG
CONECT      CAH    3 CAG  CAP  HAH
CONECT      CAP    4 CAH  CAR HAP1 HAP2
CONECT      CAR    4 CAP  NAV HAR1 HAR2
CONECT      NAV    3 CAR  CAY  HAV
CONECT      CAY    3 NAV  OAB  CBF
CONECT      OAB    1 CAY
CONECT      CBF    3 CAY  CBB  CBE
CONECT      CBB    3 CBF  OAE  CAN
CONECT      OAE    2 CBB  HAE
CONECT      CAN    3 CBB  CBA  HAN
CONECT      CBA    3 CAN  OAD  CBD
CONECT      OAD    2 CBA  HAD
CONECT      CBD    3 CBA  CL1  CBE
CONECT      CL1    1 CBD
CONECT      CBE    3 CBF  CBD  CAU
CONECT      CAU    4 CBE  CAX HAU1 HAU2
CONECT      CAX    3 CBG  CAU  OAA
CONECT      OAA    1 CAX
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAW    1 NAW
CONECT      HBG    1 CBG
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAV    1 NAV
CONECT      HAE    1 OAE
CONECT      HAN    1 CAN
CONECT      HAD    1 OAD
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
END   
HET    13N             60
HETNAM     13N (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-
HETNAM   2 13N 1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADEC
HETNAM   3 13N INE-10-CARBOXAMIDE
FORMUL      13N    C25 H27 Cl1 N2 O5

RESIDUE   13P     17
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    13P             17
HETNAM     13P 1,3-DIHYDROXYACETONEPHOSPHATE
FORMUL      13P    C3 H7 O6 P1

RESIDUE   13Q     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N1   C11  H5
CONECT      N1     3 C7   C8   C18
CONECT      O1     1 C8
CONECT      C8     3 N1   O1   C9
CONECT      O2     1 C23
CONECT      C9     4 C8   C10  C22  H6
CONECT      C10    4 C9   C11  H8   H7
CONECT      C11    4 C7   C10  C12  H9
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C17  H10
CONECT      C14    3 C12  C15  H11
CONECT      C15    3 C14  C16  CL2
CONECT      O3     2 C23  H23
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C13  C16  H13
CONECT      C18    4 N1   C19  H15  H14
CONECT      C19    4 C18  C20  C21  H16
CONECT      C20    4 C19  C21  H18  H17
CONECT      C21    4 C19  C20  H20  H19
CONECT      C22    4 C9   C23  H22  H21
CONECT      C23    3 O2   O3   C22
CONECT      CL1    1 C3
CONECT      CL2    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H23    1 O3
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H15    1 C18
CONECT      H14    1 C18
CONECT      H16    1 C19
CONECT      H18    1 C20
CONECT      H17    1 C20
CONECT      H20    1 C21
CONECT      H19    1 C21
CONECT      H22    1 C22
CONECT      H21    1 C22
END   
HET    13Q             52
HETNAM     13Q [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cy
HETNAM   2 13Q clopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
FORMUL      13Q    C23 H23 Cl2 N1 O3

RESIDUE   13R     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14  O21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C13  O22
CONECT      O22    2 O21 H221
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H221    1 O22
END   
HET    13R             54
HETNAM     13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
FORMUL      13R    C18 H32 O4

RESIDUE   13S     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14  O21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C13  O22
CONECT      O22    2 O21 H221
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H221    1 O22
END   
HET    13S             54
HETNAM     13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
FORMUL      13S    C18 H32 O4

RESIDUE   13T     92
CONECT      O1     2 C1   C29
CONECT      O2     1 C1
CONECT      O3     2 C2   HO3
CONECT      O4     2 C3   C32
CONECT      O5     1 C5
CONECT      O6     2 C7   HO6
CONECT      O7     1 C11
CONECT      O9     1 C15
CONECT      O10    2 C17 HO10
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 O3   C1   C3   H2
CONECT      C3     4 O4   C2   C4   H3
CONECT      C4     4 C3   C5   C24  H4
CONECT      C5     3 O5   C4   C6
CONECT      C6     4 C5   C7   C25  H6
CONECT      C7     4 O6   C6   C8   H7
CONECT      C8     3 C7   C9   C26
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C27  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    3 O9   C14  C16
CONECT      C16    4 C15  C17  C29  H16
CONECT      C17    4 O10  C16  C18  H17
CONECT      C18    4 C17  C19  C30  O11
CONECT      C19    4 C18  C20  O11  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C6  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C10 H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    4 O1   C16 H291 H292
CONECT      C30    4 C18 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 O4  H321 H322 H323
CONECT      O11    2 C18  C19
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    13T             92
HETNAM     13T 13-DEOXYTEDANOLIDE
FORMUL      13T    C32 H50 O10

RESIDUE   13U     65
CONECT      C14    3 O32  C5   N1
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C42  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C46  C44  H45 H45A
CONECT      C44    4 C45  C43  H44 H44A
CONECT      C43    4 C44  C42  H43 H43A
CONECT      C42    4 C49  C43  H42 H42A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    13U             65
HETSYN     13U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctyl
HETSYN   2 13U amino)ethanoyl]pyrrolidine-2-carboxamide
HETNAM     13U N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinam
HETNAM   2 13U ide
FORMUL      13U    C23 H35 N5 O2

RESIDUE   13V     49
CONECT      N3     3 C15  H1   H2
CONECT      C15    3 N3   N2   N4
CONECT      N2     2 C15  C14
CONECT      N4     2 C15  C16
CONECT      C16    3 N4   C17  H3
CONECT      C17    3 C16  O2   C14
CONECT      O2     2 C17  C18
CONECT      C18    4 O2   C19  H4   H5
CONECT      C19    4 C18  O3   H6   H7
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   H8   H9   H10
CONECT      C14    3 N2   C17  C11
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  N1   H11
CONECT      N1     3 C10  C9   H12
CONECT      C12    3 C11  C9   C13
CONECT      C9     3 N1   C12  C8
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C8   C6   H14
CONECT      C13    3 C12  C6   H15
CONECT      C6     3 C7   C13  C5
CONECT      C5     2 C6   C4
CONECT      C4     2 C5   C1
CONECT      C1     4 C4   C3   C2   O1
CONECT      C3     4 C1   H16  H17  H18
CONECT      C2     4 C1   H19  H20  H21
CONECT      O1     2 C1   H22
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C10
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C13
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 O1
END   
HET    13V             49
HETNAM     13V 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-ind
HETNAM   2 13V ol-5-yl}-2-methylbut-3-yn-2-ol
FORMUL      13V    C20 H22 N4 O3

RESIDUE   13W     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   S1   C11
CONECT      S1     2 C9   C10
CONECT      C10    3 C7   S1   H6
CONECT      C11    4 C9   C12  N2   C15
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    3 C12  N1   O1
CONECT      N1     3 C13  C14  C16
CONECT      C14    3 N1   N2   N3
CONECT      N2     3 C11  C14  H17
CONECT      N3     2 C14  H9
CONECT      C15    4 C11  H11  H12  H13
CONECT      C16    4 N1   H14  H15  H16
CONECT      O1     1 C13
CONECT      C17    2 C3   N4
CONECT      N4     1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N3
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N2
END   
HET    13W             39
HETNAM     13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimi
HETNAM   2 13W din-4-yl]thiophen-3-yl}benzonitrile
FORMUL      13W    C17 H16 N4 O1 S1

RESIDUE   13X     15
CONECT      O9     2 C4   H1
CONECT      C4     3 O9   C3   C5
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   O8   C1
CONECT      O8     2 C2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   O7   C1
CONECT      O7     2 C6   H5
CONECT      C1     3 C2   C6   H6
CONECT      H1     1 O9
CONECT      H2     1 C3
CONECT      H3     1 O8
CONECT      H4     1 C5
CONECT      H5     1 O7
CONECT      H6     1 C1
END   
HET    13X             15
HETSYN     13X Phloroglucinol
HETNAM     13X benzene-1,3,5-triol
FORMUL      13X    C6 H6 O3

RESIDUE   13Y     69
CONECT      C2     3 CL1  C3   C7
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   O8
CONECT      CL1    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   H4
CONECT      O8     2 C6   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  C37
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H7
CONECT      C15    4 C13  C16  N20  H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  C19  H11
CONECT      C18    4 C17  H12  H13  H14
CONECT      C19    4 C17  H15  H16  H17
CONECT      N20    3 C15  C22  C26
CONECT      C22    4 N20  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    4 N20  C25  H26  H27
CONECT      N27    3 C25  C28  C34
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C34  H29
CONECT      C34    3 N27  N32  O35
CONECT      O35    1 C34
CONECT      C36    4 C29  H30  H31  H32
CONECT      C37    3 C10  O38  O39
CONECT      O38    2 C37  H33
CONECT      O39    1 C37
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 N32
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 O38
END   
HET    13Y             69
HETNAM     13Y 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methy
HETNAM   2 13Y l-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-y
HETNAM   3 13Y l]butyl}benzoic acid
FORMUL      13Y    C28 H32 Cl1 N3 O5

RESIDUE   13Z     55
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   F1   H3
CONECT      C4     4 C3   N1   H4   H4A
CONECT      C5     3 C6   N1   O1
CONECT      C6     4 C5   N4   H6   H6A
CONECT      C7     4 C1   C8   O2   H7
CONECT      N1     3 C1   C4   C5
CONECT      N2     2 N3   C8
CONECT      N3     2 N2   C9
CONECT      N4     3 C6   C11  HN4
CONECT      C8     3 C7   N2   O3
CONECT      C10    4 C9   C12  C14  C16
CONECT      F1     1 C3
CONECT      O1     1 C5
CONECT      O2     2 C7   HO2
CONECT      C9     3 N3   C10  O3
CONECT      O3     2 C8   C9
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C14    4 C10  H14 H14A H14B
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C11    4 N4   C13  C15  C17
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C15    4 C11  O4   H15 H15A
CONECT      C17    4 C11  H17 H17A H17B
CONECT      O4     2 C15  HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HN4    1 N4
CONECT      HO2    1 O2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      HO4    1 O4
END   
HET    13Z             55
HETNAM     13Z 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-y
HETNAM   2 13Z l)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)
HETNAM   3 13Z amino]-2-methylpropan-1-ol
FORMUL      13Z    C17 H29 F1 N4 O4

RESIDUE   140     57
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N    H21  H22
CONECT      N      3 C2   C3   HN
CONECT      C3     3 N    O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    140             57
HETSYN     140 N-HEXADECANOYLGLYCINE
HETNAM     140 N-PALMITOYLGLYCINE
FORMUL      140    C18 H35 N1 O3

RESIDUE   141     15
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   N8   H1
CONECT      N8     3 C7   N9   H2
CONECT      N9     3 N8   C4   H5
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      O2     1 C2
CONECT      C2     3 N3   O2   N1
CONECT      N1     3 C6   C2   H4
CONECT      H1     1 C7
CONECT      H2     1 N8
CONECT      H4     1 N1
CONECT      H5     1 N9
END   
HET    141             15
HETSYN     141 Alloxanthine
HETNAM     141 Oxypurinol
FORMUL      141    C5 H4 N4 O2

RESIDUE   142     30
CONECT      NN     3 N    CA   HNN
CONECT      N      3 NN   HN1  HN2
CONECT      CA     4 NN   CB   CB1  C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   OE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE1    2 CE1  HE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOX
CONECT      HNN    1 NN
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HE1    1 OE1
CONECT      HOX    1 OXT
END   
HET    142             30
HETSYN     142 KINSON; 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P
HETSYN   2 142 ROPIONIC ACID
HETNAM     142 CARBIDOPA
FORMUL      142    C10 H14 N2 O4

RESIDUE   143     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CI     4 NI   CJ   CF   HI
CONECT      NI     3 CI   HI1  HI2
CONECT      CJ     3 CI   OJ1  OJ2
CONECT      OJ1    2 CJ   HJ1
CONECT      OJ2    1 CJ
CONECT      CF     3 CI   OF   CE
CONECT      OF     2 CF   NX
CONECT      NX     3 OF   CD   HX
CONECT      CD     4 SG   NX   CE   HD
CONECT      CE     3 CF   CD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HI     1 CI
CONECT      HI1    1 NI
CONECT      HI2    1 NI
CONECT      HJ1    1 OJ1
CONECT      HX     1 NX
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HXT    1 OXT
END   
HET    143             30
HETSYN     143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO
HETSYN   2 143 L-3-YLSULFANYL]-PROPIONIC ACID
HETNAM     143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE
FORMUL      143    C8 H13 N3 O5 S1

RESIDUE   144     20
CONECT      C1     4 N    H11  H12  H13
CONECT      N      4 C1   C2   C3   C4
CONECT      C2     4 N    O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      C3     4 N    O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    144             20
HETNAM     144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM
FORMUL      144    C4 H12 N1 O3 1+

RESIDUE   145     36
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   C1'
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  N1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C2'  O2'  O3'
CONECT      O2'    1 N1'
CONECT      O3'    1 N1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    145             36
HETSYN     145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 2-nitrophen
HETSYN   2 145 yl beta-D-galactoside; 2-nitrophenyl D-galactoside; 2-n
HETSYN   3 145 itrophenyl galactoside
HETNAM     145 2-nitrophenyl beta-D-galactopyranoside
FORMUL      145    C12 H15 N1 O8

RESIDUE   146    106
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7  H71A  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N3   N27
CONECT      C9     3 C11  C29  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C28  H14
CONECT      C28    3 C14  C29  N27
CONECT      C29    3 C9   C28  N3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C76    3 C72  N76  O76
CONECT      C77    3 N76  N1   N77
CONECT      C15    3 C8   C79  H15
CONECT      C8     3 C15  C10  H8
CONECT      C10    3 C8   C12  H10
CONECT      C12    3 C10  C78  H12
CONECT      C78    3 C12  C79  N77
CONECT      C79    3 C15  C78  N1
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N3     3 C27  C29  HN3
CONECT      N27    2 C27  C28
CONECT      N76    3 C76  C77  HN7
CONECT      N1     2 C77  C79
CONECT      N77    3 C77  C78 HN77
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      O76    1 C76
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN6    1 N26
CONECT      HN3    1 N3
CONECT      HN7    1 N76
CONECT     HN77    1 N77
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    146            106
HETSYN     146 SD146
HETNAM     146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,
HETNAM   2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN
HETNAM   3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y
HETNAM   4 146 LBENZAMIDE]
FORMUL      146    C49 H44 N8 O5

RESIDUE   147     36
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   C1'
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N1'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C4'  O2'  O3'
CONECT      O2'    1 N1'
CONECT      O3'    1 N1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    147             36
HETSYN     147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 4-nitrophen
HETSYN   2 147 yl beta-D-galactoside; 4-nitrophenyl D-galactoside; 4-n
HETSYN   3 147 itrophenyl galactoside
HETNAM     147 4-nitrophenyl beta-D-galactopyranoside
FORMUL      147    C12 H15 N1 O8

RESIDUE   148     33
CONECT      O1     2 C2   HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     2 C6   HO4
CONECT      O5     2 C8   HO5
CONECT      N1     3 C1   C5   C7
CONECT      C1     4 N1   C2   C3   C4
CONECT      C2     4 O1   C1   H21  H22
CONECT      C3     4 O2   C1   H31  H32
CONECT      C4     4 O3   C1   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 O4   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 O5   C7   H81  H82
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    148             33
HETNAM     148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE
HETNAM   2 148 -1,3-DIOL
FORMUL      148    C8 H19 N1 O5

RESIDUE   149     22
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    149             22
HETSYN     149 (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-
HETSYN   2 149 one
HETNAM     149 D-galactonolactone
FORMUL      149    C6 H10 O6

RESIDUE   14A     54
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   O5   HN4
CONECT      O5     2 N4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13 CL16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C10  C14  H15
CONECT     CL16    1 C12
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C23
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C23    4 N19  C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    14A             54
HETNAM     14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN
HETNAM   2 14A TYLBENZAMIDE
FORMUL      14A    C19 H27 Cl1 N4 O3

RESIDUE   14B     23
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAB    4 CAJ  HAB HABA HABB
CONECT      NAC    3 CAK HNAC HNAA
CONECT      OAD    2 CAH HOAD
CONECT      OAE    1 CAH
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAI  CAL  HAG
CONECT      CAH    3 OAD  OAE  CAL
CONECT      CAI    3 CAA  CAF  CAG
CONECT      CAJ    3 CAB  CAF  CAK
CONECT      CAK    3 NAC  CAJ  CAL
CONECT      CAL    3 CAG  CAH  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    14B             23
HETNAM     14B 2-amino-3,5-dimethylbenzoic acid
FORMUL      14B    C9 H11 N1 O2

RESIDUE   14C     28
CONECT      C10    3 C13  C8   C1
CONECT      C13    4 C10  H13 H13A H13B
CONECT     CL39    1 C30
CONECT      C30    3CL39  C28  N32
CONECT      C28    3 C30  C26  H28
CONECT      N32    2 C30  C34
CONECT      C34    3 N32  C36  H34
CONECT      C36    3 C34  C26  H36
CONECT      C26    3 C28  C36  N19
CONECT      N19    3 C26  C21  C15
CONECT      C21    3 N19  O23  C6
CONECT      O23    1 C21
CONECT      C6     3 C21  C4   C8
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C15    3 N19  O17  C8
CONECT      O17    1 C15
CONECT      C8     3 C10  C6   C15
CONECT      C1     3 C10  C2   H1
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    14C             28
HETNAM     14C 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-
HETNAM   2 14C dione
FORMUL      14C    C14 H9 Cl1 N2 O2

RESIDUE   14D     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   H4
CONECT      N1     3 C3   C4   C6
CONECT      C4     3 N1   O1   N2
CONECT      O1     1 C4
CONECT      N2     3 C4   C5   H5
CONECT      C5     3 C2   N2   O2
CONECT      O2     1 C5
CONECT      C6     4 N1   C7   C10  H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   N3   H11  H12
CONECT      N3     3 C9   C10  C11
CONECT      C10    4 C6   N3   H14  H15
CONECT      C11    4 N3   C12  H16  H17
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  H20
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C12  C16  H21
CONECT      O3     2 C16  C18
CONECT      C18    3 O3   C19  C23
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H25
CONECT      C24    4 C22  F1   F2   F3
CONECT      F1     1 C24
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C23
END   
HET    14D             57
HETNAM     14D 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzy
HETNAM   2 14D l}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione
FORMUL      14D    C24 H24 F3 N3 O3

RESIDUE   14E     44
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  OXT
CONECT      C17    4 C25  C16  C18  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C14    3 C13  C15  H4
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C7   H6
CONECT      C7     3 C10  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 O1   C16  C14
CONECT      C18    4 C17  P1   H10  H11
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H12
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C18
CONECT      H11    1 C18
xxCONECT      H12    1 O2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    14E             44
HETNAM     14E (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-p
HETNAM   2 14E henyl-1,2-oxazol-5-yl)methyl]propanoic acid
FORMUL      14E    C19 H17 Br1 N1 O5 P1

RESIDUE   14F     25
CONECT      CAA    4 OAH  HAA HAAA HAAB
CONECT      CAB    4 OAI  HAB HABA HABB
CONECT      NAC    3 CAK HNAC HNAA
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    1 CAJ
CONECT      CAF    3 CAK  CAL  HAF
CONECT      CAG    3 CAM  CAN  HAG
CONECT      OAH    2 CAA  CAL
CONECT      OAI    2 CAB  CAM
CONECT      CAJ    3 OAD  OAE  CAN
CONECT      CAK    3 NAC  CAF  CAN
CONECT      CAL    3 CAF  OAH  CAM
CONECT      CAM    3 CAG  OAI  CAL
CONECT      CAN    3 CAG  CAJ  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    14F             25
HETNAM     14F 2-amino-4,5-dimethoxybenzoic acid
FORMUL      14F    C9 H11 N1 O4

RESIDUE   14H     69
CONECT      O21    1 C21
CONECT      C21    3 O21  N2   C22
CONECT      N2     3 C21  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O4     2 C4   HO4
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    14H             69
HETNAM     14H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t
HETNAM   2 14H etradecanamide
FORMUL      14H    C24 H41 N1 O3

RESIDUE   14I     30
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  OAM
CONECT      CAD    3 CAC  CAE  CAK
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  CAN
CONECT      CAH    3 CAG  CAI  OAP
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      CAK    3 CAD  CAL  HAK
CONECT      CAL    3 CAK  OAM  CAR
CONECT      OAM    2 CAC  CAL
CONECT      CAN    3 CAG  CAO  HAN
CONECT      CAO    3 CAN  OAP  CAQ
CONECT      OAP    2 CAH  CAO
CONECT      CAQ    3 CAO  OAT  OAU
CONECT      CAR    3 CAL  OAS  OAV
CONECT      OAS    2 CAR HOAS
CONECT      OAT    1 CAQ
CONECT      OAU    2 CAQ HOAU
CONECT      OAV    1 CAR
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HOAS    1 OAS
CONECT     HOAU    1 OAU
END   
HET    14I             30
HETNAM     14I naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
FORMUL      14I    C16 H8 O6

RESIDUE   14J     12
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  O03  C07
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  BR1
CONECT      C05    3 C01  C04  H2
CONECT      BR1    1 C04
CONECT      C07    3 C02  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H3
CONECT      H1     1 C01
CONECT      H2     1 C05
CONECT      H3     1 O09
END   
HET    14J             12
HETNAM     14J 5-bromofuran-2-carboxylic acid
FORMUL      14J    C5 H3 Br1 O3

RESIDUE   14K     64
CONECT      C15    4 O14  H1   H2   H3
CONECT      O14    2 C15  C11
CONECT      C11    3 O14  C12  N10
CONECT      C12    3 C11  C13  F16
CONECT      C13    3 C12  C8   H4
CONECT      F16    1 C12
CONECT      N10    2 C11  C9
CONECT      C9     3 N10  C8   H5
CONECT      C8     3 C13  C9   N7
CONECT      N7     3 C8   C2   H6
CONECT      C2     3 N7   N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H7
CONECT      C5     3 C6   C25  C4
CONECT      C25    4 C5   C36  N26  H8
CONECT      C36    4 C25  H9   H10  H11
CONECT      N26    3 C25  C31  C27
CONECT      C31    4 N26  C30  H13  H14
CONECT      C30    4 C31  N29  H15  H16
CONECT      C27    4 N26  C28  H17  H18
CONECT      C28    4 C27  N29  H19  H20
CONECT      N29    3 C30  C28  S32
CONECT      S32    4 N29  C33  O35  O34
CONECT      C33    4 S32  H21  H22  H23
CONECT      O35    1 S32
CONECT      O34    1 S32
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C2   C4   C17
CONECT      C17    3 C3   N22  N18
CONECT      N22    2 C17  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C23  N20
CONECT      C23    4 C19  H25  H26  H27
CONECT      N20    2 C19  C21
CONECT      C21    3 N22  N20  N24
CONECT      N24    3 C21  H28  H29
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C13
CONECT      H5     1 C9
CONECT      H6     1 N7
CONECT      H7     1 C6
CONECT      H8     1 C25
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C36
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C4
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 N24
CONECT      H29    1 N24
END   
HET    14K             64
HETNAM     14K 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-
HETNAM   2 14K [4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6
HETNAM   3 14K -methyl-1,3,5-triazin-2-amine
FORMUL      14K    C22 H28 F1 N9 O3 S1

RESIDUE   14L     45
CONECT      C14    4 C13  C15  H14  H15
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  O11  C16  H11
CONECT      O11    2 C11 HO11
CONECT      C16    3 C11  C10  C15
CONECT      C10    3 C16  C17  H10
CONECT      C17    3 C10  C18  C9
CONECT      C18    3 C17  C21  C19
CONECT      C9     3 C17  C8   H9
CONECT      C8     3 C9   C20  H8
CONECT      C20    3 C8   C21  C7
CONECT      C21    3 C18  C20  C22
CONECT      C7     3 C20  C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C22  H5
CONECT      C22    3 C21  C5   C23
CONECT      C23    3 C22  C4   C24
CONECT      C4     3 C23  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C24  H1
CONECT      C24    3 C23  C1   C19
CONECT      C19    3 C18  C24  C15
CONECT      C15    3 C14  C16  C19
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    14L             45
HETNAM     14L (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr
HETNAM   2 14L ]tetraphene-11,12,13-triol
FORMUL      14L    C24 H18 O3

RESIDUE   14M     62
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C7   C4   H3
CONECT      C7     4 C3   C6   H4   H5
CONECT      C8     3 C12  N1   N2
CONECT      C9     3 C10  S1   N2
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C8   C11  H7
CONECT      C13    3 C10  O3   N3
CONECT      C14    4 C15  C19  N3   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C19    4 C14  C18  H13  H14
CONECT      C20    4 C21  S1   H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  H19  H20  H21
CONECT      S1     2 C9   C20
CONECT      O1     1 C1
CONECT      O2     2 C1   H22
CONECT      O3     1 C13
CONECT      N1     3 C8   C4   C5
CONECT      N2     2 C8   C9
CONECT      N3     3 C13  C14  H23
CONECT      C4     4 C3   N1   H24  H25
CONECT      C5     4 N1   C6   H26  H27
CONECT      C6     4 C7   C5   H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C19  C17  H32  H33
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 O2
CONECT      H23    1 N3
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C6
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
END   
HET    14M             62
HETNAM     14M {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyri
HETNAM   2 14M din-2-yl]piperidin-3-yl}acetic acid
FORMUL      14M    C22 H33 N3 O3 S1

RESIDUE   14N     32
CONECT      C3     4 C2   N2   H1   H2
CONECT      C2     4 C3   N1   H3   H4
CONECT      N1     3 C2   C1   C5
CONECT      C1     4 N1   H6   H7   H8
CONECT      C5     4 N1   C4   H9   H10
CONECT      C4     4 C5   N2   H11  H12
CONECT      N2     3 C3   C4   C6
CONECT      C6     3 N2   C7   C11
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C12  C10
CONECT      C12    3 C9   O2   O1
CONECT      O2     1 C12
CONECT      O1     2 C12  H15
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C6   C10  H17
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 O1
CONECT      H16    1 C10
CONECT      H17    1 C11
END   
HET    14N             32
HETNAM     14N 4-(4-methylpiperazin-1-yl)benzoic acid
FORMUL      14N    C12 H16 N2 O2

RESIDUE   14O     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   N7
CONECT      C8     3 C9   N7   H8
CONECT      C9     3 C5   C8   H9
CONECT      F10    1 C3
CONECT      N7     3 C6   C8   HN7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN7    1 N7
END   
HET    14O             16
HETNAM     14O 5-fluoro-1H-indole
FORMUL      14O    C8 H6 F1 N1

RESIDUE   14Q     52
CONECT      CAY    4 CAH  H1   H2   H3
CONECT      CAH    4 CAY  C4   H4   H5
CONECT      C4     3 CAH  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAG  N1
CONECT      NAG    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAI  C5
CONECT      NAI    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAJ
CONECT      CAJ    2 C5   CAK
CONECT      CAK    2 CAJ  CAL
CONECT      CAL    4 CAK  CAM  H10  H11
CONECT      CAM    3 CAL  CAR  CAN
CONECT      CAR    3 CAM  CAQ  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAN  OAZ  CAP
CONECT      OAZ    2 CAO  CBA
CONECT      CBA    4 OAZ  H14  H15  H16
CONECT      CAP    3 CAO  CAQ  H17
CONECT      CAQ    3 CAR  CAP  CAS
CONECT      CAS    3 CAQ  CAX  CAT
CONECT      CAX    3 CAS  CAW  H18
CONECT      CAW    3 CAX  OBB  CAV
CONECT      OBB    2 CAW  CBC
CONECT      CBC    4 OBB  OBD  H19  H20
CONECT      OBD    2 CBC  CAV
CONECT      CAV    3 CAW  OBD  CAU
CONECT      CAU    3 CAV  CAT  H21
CONECT      CAT    3 CAS  CAU  H22
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 NAG
CONECT      H7     1 NAG
CONECT      H8     1 NAI
CONECT      H9     1 NAI
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAR
CONECT      H13    1 CAN
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CAP
CONECT      H18    1 CAX
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CAU
CONECT      H22    1 CAT
END   
HET    14Q             52
HETNAM     14Q 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-y
HETNAM   2 14Q n-1-yl}-6-ethylpyrimidine-2,4-diamine
FORMUL      14Q    C23 H22 N4 O3

RESIDUE   14R     66
CONECT      C1     4 C2   H5   H3   H4
CONECT      C2     4 C1   C3   H7   H6
CONECT      C3     3 C2   N1   N3
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   N2   H9
CONECT      N2     3 C6   C7   C25
CONECT      C7     3 N2   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C4   C7   N3
CONECT      N3     3 C3   C8   C9
CONECT      C9     4 N3   C10  C13  H1
CONECT      C10    4 C9   C11  H11  H10
CONECT      C11    4 C10  C12  H13  H12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 C23  N4   N7
CONECT      N4     3 C24  N5   H2
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   N7
CONECT      N7     2 C24  N6
CONECT      C25    4 N2   C26  H22  H21
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C26  C30  H27
CONECT      H5     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H7     1 C2
CONECT      H6     1 C2
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H1     1 C9
CONECT      H11    1 C10
CONECT      H10    1 C10
CONECT      H13    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H2     1 N4
CONECT      H22    1 C25
CONECT      H21    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
END   
HET    14R             66
HETNAM     14R 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]
HETNAM   2 14R -2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-
HETNAM   3 14R c]pyridin-4-one
FORMUL      14R    C31 H27 N7 O1

RESIDUE   14S     68
CONECT      O33    1 C28
CONECT      C28    3 O33  C32  N24
CONECT      C32    4 C28  C34  H1   H2
CONECT      C34    4 C32  C29  H3   H4
CONECT      C29    4 C34  N24  H5   H6
CONECT      N24    3 C28  C29  C21
CONECT      C21    4 N24  C19  H7   H8
CONECT      C19    4 C21  C15  H9   H10
CONECT      C15    4 C19  N10  H11  H12
CONECT      N10    3 C15  C6   H13
CONECT      C6     3 N10  O11  C2
CONECT      O11    1 C6
CONECT      C2     3 C6   C1   C5
CONECT      C1     3 C2   N4   N3
CONECT      N4     3 C1   C8   H14
CONECT      C8     4 N4   C14  C13  H15
CONECT      C14    4 C8   C18  H16  H17
CONECT      C18    4 C14  C17  H18  H19
CONECT      C17    4 C18  C13  H20  H21
CONECT      C13    4 C8   C17  H22  H23
CONECT      C5     3 C2   N9   H24
CONECT      N9     2 C5   C7
CONECT      C7     3 N9   N3   N12
CONECT      N3     2 C1   C7
CONECT      N12    3 C7   C16  H25
CONECT      C16    4 N12  C20  H26  H27
CONECT      C20    3 C16  C23  C22
CONECT      C23    3 C20  C27  H28
CONECT      C27    3 C23  C30  H29
CONECT      C30    3 C27  C25  H30
CONECT      C25    3 C30  C22  H31
CONECT      C22    3 C20  C25  O26
CONECT      O26    2 C22  C31
CONECT      C31    4 O26  H32  H33  H34
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C34
CONECT      H4     1 C34
CONECT      H5     1 C29
CONECT      H6     1 C29
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 N10
CONECT      H14    1 N4
CONECT      H15    1 C8
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C5
CONECT      H25    1 N12
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C25
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
END   
HET    14S             68
HETNAM     14S 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2
HETNAM   2 14S -oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
FORMUL      14S    C25 H34 N6 O3

RESIDUE   14T     40
CONECT      F1     1 C8
CONECT      C8     4 F1   F2   C7   H81
CONECT      F2     1 C8
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   HN2
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C10
CONECT      C10    3 O1   C9   C11
CONECT      C9     3 C10  C14  H9
CONECT      C14    3 C9   F3   C13
CONECT      F3     1 C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  F4
CONECT      F4     1 C13
CONECT      H81    1 C8
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    14T             40
HETSYN     14T 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-be
HETSYN   2 14T ta-D-glucoside; 3,4-difluorophenyl 2-deoxy-2-[(difluoro
HETSYN   3 14T acetyl)amino]-D-glucoside; 3,4-difluorophenyl 2-deoxy-2
HETSYN   4 14T -[(difluoroacetyl)amino]-glucoside
HETNAM     14T 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-be
HETNAM   2 14T ta-D-glucopyranoside
FORMUL      14T    C14 H15 F4 N1 O6

RESIDUE   14U     58
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      OAC    1 CAE
CONECT      OAD    1 CAT
CONECT      CAE    3 OAC  CAU  O3
CONECT      CAF    4 CAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    3 OAD  CAS  CAU
CONECT      CAU    4 CAB  CAE  CAT  HAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      O3     2 CAE  H36
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT      H36    1 O3
END   
HET    14U             58
HETNAM     14U (2S)-2-methyl-3-oxooctadecanoic acid
FORMUL      14U    C19 H36 O3

RESIDUE   14V     60
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      OAB    1 CAE
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT      CAE    3 OAB  CAS  O4
CONECT      CAF    4 CAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAT  HAR HARA
CONECT      CAS    4 CAE  CAV  HAS HASA
CONECT      CAT    4 CAR  CAW  HAT HATA
CONECT      CAU    4 CAV  CAW  HAU HAUA
CONECT      CAV    3 OAC  CAS  CAU
CONECT      CAW    3 OAD  CAT  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      O4     2 CAE  H36
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      H36    1 O4
END   
HET    14V             60
HETNAM     14V 3,5-dioxoicosanoic acid
FORMUL      14V    C20 H36 O4

RESIDUE   14W     28
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  N11
CONECT      C10    4 C9  H101 H102 H103
CONECT      N11    2 C9   H11
CONECT      C12    4 C3   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    14W             28
HETNAM     14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
FORMUL      14W    C10 H15 N3

RESIDUE   14X     37
CONECT      C4     3 C5   C3   S
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C7     3 C6   N1   C2
CONECT      C8     3 N1   O    N
CONECT      C9     4 C10  N2   H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C12    4 C11  N2   H9   H10
CONECT      N1     3 C7   C8   H11
CONECT      N2     3 C9   C12  S
CONECT      C3     3 C4   C2   H12
CONECT      O2     1 S
CONECT      S      4 C4   N2   O2   O1
CONECT      O1     1 S
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   N    H13  H14
CONECT      O      1 C8
CONECT      N      3 C8   C1   C
CONECT      C      4 N    H15  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    14X             37
HETNAM     14X 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazo
HETNAM   2 14X lin-2(1H)-one
FORMUL      14X    C13 H17 N3 O3 S1

RESIDUE   14Y     57
CONECT      O2     2 C1   CA4
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      CA4    4 O2  HA41 HA42 HA43
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    14Y             57
HETNAM     14Y METHYL(E)-OCTADEC-9-ENOATE
FORMUL      14Y    C19 H36 O2

RESIDUE   14Z     33
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  NAM  H4   H5
CONECT      NAM    3 CAN  SAP  H6
CONECT      SAP    4 NAM  OAQ  OAR  CAA
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAA    3 SAP  CAF  CAB
CONECT      CAF    3 CAA  CAE  H7
CONECT      CAE    3 CAF  CAJ  CAD
CONECT      CAJ    4 CAE  NAI  H8   H9
CONECT      NAI    3 CAJ  CAL  CAH
CONECT      CAL    4 NAI  H10  H11  H12
CONECT      CAH    3 NAI  OAK  NAG
CONECT      OAK    1 CAH
CONECT      NAG    3 CAH  CAD  H13
CONECT      CAD    3 CAE  NAG  CAC
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAB    3 CAA  CAC  H15
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 NAM
CONECT      H7     1 CAF
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 NAG
CONECT      H14    1 CAC
CONECT      H15    1 CAB
END   
HET    14Z             33
HETNAM     14Z N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-
HETNAM   2 14Z sulfonamide
FORMUL      14Z    C11 H15 N3 O3 S1

RESIDUE   150     22
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C2  HN21 HN22
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    150             22
HETNAM     150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE
FORMUL      150    C8 H12 N2

RESIDUE   151     60
CONECT      O3     1 C2
CONECT      C2     3 O3   N1   C4
CONECT      N1     3 C2   C26  C8
CONECT      C26    4 N1   C28 H261 H262
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  N2   C8   H29
CONECT      N2     3 C29  S1   H2
CONECT      S1     4 N2   C3   O1   O2
CONECT      C3     4 S1  H3C1 H3C2 H3C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     4 N1   C29  C7   H8
CONECT      C7     4 C8   C27  C30  H7
CONECT      C27    4 C7   C1   C17  H27
CONECT      C1     4 C27 H1C1 H1C2 H1C3
CONECT      C17    4 C27 H171 H172 H173
CONECT      C30    3 C7   O5   O51
CONECT      O5     1 C30
CONECT      C4     3 C2   N3   C6
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   O4   C9
CONECT      O4     2 C5   C6
CONECT      C6     3 C4   O4   H6
CONECT      C9     4 C5   N4  H9C1 H9C2
CONECT      N4     3 C9   C11  C12
CONECT      C11    4 N4   C13 H111 H112
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    4 N4   C14 H121 H122
CONECT      O51    2 C30  HO'
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H2     1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO'    1 O51
END   
HET    151             60
HETNAM     151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[
HETNAM   2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR
HETNAM   3 151 OLIDIN-2-YL)BUTANOIC ACID
FORMUL      151    C19 H30 N4 O6 S1

RESIDUE   152     27
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     4 C4   C5A  C5B  C5C
CONECT      C5A    4 N5  H5A1 H5A2 H5A3
CONECT      C5B    4 N5  H5B1 H5B2 H5B3
CONECT      C5C    4 N5  H5C1 H5C2 H5C3
CONECT      H1B    1 O1B
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
END   
HET    152             27
HETSYN     152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
HETNAM     152 CARNITINE
FORMUL      152    C7 H16 N1 O3 1+

RESIDUE   153     51
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   C16  H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     3 N1   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12 CL15
CONECT     CL14    1 C11
CONECT     CL15    1 C13
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N1   C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    153             51
HETNAM     153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY
HETNAM   2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      153    C24 H18 Cl2 F3 N1 O3

RESIDUE   154     58
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   C16  H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     3 N1   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12 CL15
CONECT     CL14    1 C11
CONECT     CL15    1 C13
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N1   C24 H231 H232
CONECT      C24    3 C23  C25  S28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  S28  C29
CONECT      S28    2 C24  C27
CONECT      C29    3 C27  C30  O37
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  O37
CONECT      O37    2 C29  C36
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    154             58
HETNAM     154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI
HETNAM   2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      154    C29 H21 Cl2 N1 O4 S1

RESIDUE   155     53
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C4   H13
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C20    3 C1   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  C35
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C32    4 C26  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    2 C33  C35
CONECT      C35    3 C27  N34  C40
CONECT      C40    4 C35  C41  C45  H40
CONECT      C41    4 C40 H411 H412 H413
CONECT      C45    4 C40 H451 H452 H453
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H22    1 N22
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    155             53
HETSYN     155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]
HETSYN   2 155 -2-NAPHTHALENECARBOXAMIDINE
HETNAM     155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS
HETNAM   2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      155    C24 H24 N4 O1

RESIDUE   156     53
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  C15  C21  C22
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C24
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C21    4 C14 H211 H212 H213
CONECT      C22    4 C14 H221 H222 H223
CONECT      C23    4 C17 H231 H232 H233
CONECT      C24    4 C17 H241 H242 H243
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO2    1 O2
END   
HET    156             53
HETNAM     156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID
FORMUL      156    C24 H26 O3

RESIDUE   157     38
CONECT      C1     4 C2   C16  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5  HN61 HN62
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O9     2 C13  HO9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    4 C12  C14 H111 H112
CONECT      C12    4 C10  C11 H121 H122
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H141 H142
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   C16  H15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    157             38
HETSYN     157 GR157368
HETNAM     157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE
FORMUL      157    C12 H22 N2 O2

RESIDUE   158     24
CONECT      O13    1 C5
CONECT      C5     3 O13  C6   N4
CONECT      C6     4 C5   S7   H61  H62
CONECT      S7     2 C6   H7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C2   C9   H3
CONECT      C2     3 C3   O8   C1
CONECT      O8     1 C2
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C9     4 C3   C10  H91  H92
CONECT      C10    3 C9   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 S7
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 O12
END   
HET    158             24
HETNAM     158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID
FORMUL      158    C7 H11 N1 O4 S1

RESIDUE   159     28
CONECT      O5     2 C12  HO5
CONECT      C12    3 O5   O4   C8
CONECT      O4     1 C12
CONECT      C8     3 C12  C9   C7
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      O3     2 C9   HO3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   S2
CONECT      S2     4 C6   O1   O2   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      N1     3 S2   C5   H1
CONECT      C5     4 N1   C4   H51  H52
CONECT      C4     4 C5   S1   H41  H42
CONECT      S1     2 C4   HS1
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS1    1 S1
END   
HET    159             28
HETNAM     159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
FORMUL      159    C9 H11 N1 O5 S2

RESIDUE   15A     32
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   N5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HB
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HD
CONECT      N5     3 C5   C1   HA
CONECT      C1     3 C2   N5   N1
CONECT      N1     2 C1   C7
CONECT      C7     4 N1   C8  H7C1 H7C2
CONECT      C8     4 C7   N2  H8C1 H8C2
CONECT      N2     3 C8  H2N1 H2N2
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 N5
CONECT      HB     1 O4
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H2     1 C2
CONECT      HD     1 O2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    15A             32
HETNAM     15A (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymeth
HETNAM   2 15A yl)piperidine-3,4,5-triol
FORMUL      15A    C8 H17 N3 O4

RESIDUE   15B     74
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N14  C10
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  N18  O17
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      O17    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    15B             74
HETNAM     15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR
HETNAM   2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
FORMUL      15B    C23 H37 N5 O9

RESIDUE   15C     34
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N9   O11
CONECT      C8     3 C5   N9   O12
CONECT      N9     3 C7   C8   C13
CONECT      C10    4 C1   H10 H10A H10B
CONECT      O11    1 C7
CONECT      O12    1 C8
CONECT      C13    3 N9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  C20  O21
CONECT      C20    4 C19  H20 H20A H20B
CONECT      O21    1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    15C             34
HETNAM     15C 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione
FORMUL      15C    C17 H13 N1 O3

RESIDUE   15E     22
CONECT      OAM    1 CAH
CONECT      CAH    3 OAM  NAG  NAI
CONECT      NAG    3 CAH  CAD  H1
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H2
CONECT      CAB    3 CAC  CAA  H3
CONECT      CAA    3 CAB  BR   CAF
CONECT      BR     1 CAA
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    4 CAE  NAI  H5   H6
CONECT      NAI    3 CAH  CAJ  CAL
CONECT      CAL    4 NAI  H7   H8   H9
CONECT      H1     1 NAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAL
END   
HET    15E             22
HETNAM     15E 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
FORMUL      15E    C9 H9 Br1 N2 O1

RESIDUE   15F     35
CONECT      CAR    3 CAK  CAJ  CAN
CONECT      CAK    3 CAR  CAM  HAK
CONECT      CAM    3 CAK  NAT  HAM
CONECT      CAJ    3 CAR  CAL  HAJ
CONECT      CAL    3 CAJ  NAT  HAL
CONECT      NAT    3 CAM  CAL  CAO
CONECT      CAO    4 NAT  CAS HAO1 HAO2
CONECT      CAS    3 CAO  CAH  CAI
CONECT      CAH    3 CAS  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAS  CAG  HAI
CONECT      CLB    1 CAU
CONECT      CAU    4 CLB  CLC  CLD  CAQ
CONECT      CLC    1 CAU
CONECT      CLD    1 CAU
CONECT      CAQ    3 CAU  NAA  OAP
CONECT      NAA    2 CAQ  HAA
CONECT      OAP    2 CAQ  CAN
CONECT      CAN    4 CAR  OAP HAN1 HAN2
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAA    1 NAA
END   
HET    15F             35
HETNAM     15F 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METH
HETNAM   2 15F YL)PYRIDINIUM
FORMUL      15F    C15 H14 Cl3 N2 O1 1+

RESIDUE   15G     45
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     4 O2   H3   H4   H5
CONECT      C8     3 C9   C14  H6
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   O1   N2
CONECT      C11    4 C12  N2   H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    3 C9   C12  N3
CONECT      C14    3 C8   C15  N3
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C19  H11
CONECT      C19    3 C16  C20  N1
CONECT      C20    4 C19  O3   H12  H13
CONECT      O1     1 C10
CONECT      N2     3 C10  C11  H14
CONECT      N3     3 C13  C14  H15
CONECT      C17    3 C15  C18  O2
CONECT      C18    3 C17  N1   H16
CONECT      N1     2 C19  C18
CONECT      O2     2 C7   C17
CONECT      O3     2 C20  C4
CONECT      C4     3 C3   O3   C5
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C1   C5   F2
CONECT      F1     1 C1
CONECT      F2     1 C6
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N2
CONECT      H15    1 N3
CONECT      H16    1 C18
CONECT      H17    1 C5
END   
HET    15G             45
HETNAM     15G 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-y
HETNAM   2 15G l}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
FORMUL      15G    C20 H17 F2 N3 O3

RESIDUE   15H     57
CONECT      N4     2 C13  C11
CONECT      C13    3 N4   C17  C12
CONECT      C17    3 C13  C16  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C12  H4
CONECT      C12    3 C13  C14  S1
CONECT      S1     2 C12  C11
CONECT      C11    3 N4   S1   N3
CONECT      N3     3 C11  C8   H5
CONECT      C8     3 N3   C9   C7
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C5   H7
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C10  C6   O1
CONECT      O1     2 C5   C3
CONECT      C3     3 O1   N2   C4
CONECT      N2     2 C3   C2
CONECT      C2     3 N2   C1   H10
CONECT      C1     3 C2   N1   H11
CONECT      N1     2 C1   C4
CONECT      C4     3 C3   N1   N5
CONECT      N5     3 C4   C22  C18
CONECT      C22    4 N5   C21  H12  H13
CONECT      C21    4 C22  C20  H14  H15
CONECT      C18    4 N5   C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C21  C19  C23  H20
CONECT      C23    4 C20  C24  O2   H21
CONECT      C24    4 C23  H22  H23  H24
CONECT      O2     2 C23  H25
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 N3
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 O2
END   
HET    15H             57
HETNAM     15H (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyr
HETNAM   2 15H azin-2-yl}piperidin-4-yl)ethanol
FORMUL      15H    C24 H25 N5 O2 S1

RESIDUE   15I     40
CONECT      C12    3 N3   N4   H12
CONECT      N3     2 C12  C11
CONECT      N4     3 C12  C13  H4
CONECT      C13    3 N4   N5   C11
CONECT      N5     2 C13  C
CONECT      C      3 N5   N    H
CONECT      C11    3 N3   C13  C1
CONECT      C1     3 C11  N    N1
CONECT      N      2 C    C1
CONECT      N1     3 C1   C10  C2
CONECT      C10    4 N1   C9  H101 H102
CONECT      C9     4 C10  C4  H91C H92C
CONECT      C4     4 C9   C3   C8   C5
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 N1   C3  H21C H22C
CONECT      C8     4 C4   N2  H81C H82C
CONECT      N2     3 C8   C7   H2
CONECT      C7     4 N2   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      H12    1 C12
CONECT      H4     1 N4
CONECT      H      1 C
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H2     1 N2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    15I             40
HETNAM     15I 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine
FORMUL      15I    C14 H20 N6

RESIDUE   15J     56
CONECT      O2     2 C24  H1
CONECT      C24    4 O2   C21  H2   H3
CONECT      C21    4 C24  C22  C20  H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C23    4 C22  N2   H7   H8
CONECT      C20    4 C21  C19  H9   H10
CONECT      C19    4 C20  N2   H11  H12
CONECT      N2     3 C23  C19  C4
CONECT      C4     3 N2   N1   C5
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C2   C5   H15
CONECT      C5     3 C4   C1   O1
CONECT      O1     2 C5   C6
CONECT      C6     3 O1   C11  C7
CONECT      C11    3 C6   C10  H16
CONECT      C10    3 C11  C9   H17
CONECT      C7     3 C6   C8   H18
CONECT      C8     3 C7   C9   H19
CONECT      C9     3 C10  C8   N3
CONECT      N3     3 C9   C12  H20
CONECT      C12    3 N3   N5   N4
CONECT      N5     3 C12  C14  H21
CONECT      C14    3 N5   C18  C13
CONECT      C18    3 C14  C17  H22
CONECT      C17    3 C18  C16  H23
CONECT      C16    3 C17  C15  H24
CONECT      C15    3 C16  C13  H25
CONECT      C13    3 C14  C15  N4
CONECT      N4     2 C12  C13
CONECT      H1     1 O2
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 N3
CONECT      H21    1 N5
CONECT      H22    1 C18
CONECT      H23    1 C17
CONECT      H24    1 C16
CONECT      H25    1 C15
END   
HET    15J             56
HETNAM     15J (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-y
HETNAM   2 15J l}piperidin-4-yl)methanol
FORMUL      15J    C24 H25 N5 O2

RESIDUE   15L     21
CONECT      C1     3 O1   C2   O5
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   H8
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H8     1 O6B
END   
HET    15L             21
HETSYN     15L galactaro-1,5-lactone; (2S,3R,4S,5R,6S)-3,4,5-trihydrox
HETSYN   2 15L y-6-oxidotetrahydro-2H-pyran-2-carboxylate
HETNAM     15L D-galactaro-1,5-lactone
FORMUL      15L    C6 H8 O7

RESIDUE   15M     67
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C25 H241 H242 H243
CONECT      C25    4 C24  N   H251 H252
CONECT      N      3 C1   C25  HN
CONECT      O1     1 C1
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11  H1
CONECT      O15    2 C15  H2
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN     1 N
CONECT      HO9    1 O9
CONECT      H1     1 O11
CONECT      H2     1 O15
END   
HET    15M             67
HETSYN     15M BIMATOPROST
HETNAM     15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX
HETNAM   2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID
HETNAM   3 15M E
FORMUL      15M    C25 H37 N1 O4

RESIDUE   15N     21
CONECT      OAA    2 CAJ  H1
CONECT      CAJ    3 OAA  OAB  CAM
CONECT      OAB    1 CAJ
CONECT      CAM    4 CAJ  OAI  CAG  H2
CONECT      OAI    2 CAM  CAL
CONECT      CAL    3 OAI  CAF  CAK
CONECT      CAF    3 CAL  CAD  H3
CONECT      CAD    3 CAF  CAC  H4
CONECT      CAC    3 CAD  CAE  H5
CONECT      CAE    3 CAC  CAK  H6
CONECT      CAK    3 CAL  CAE  OAH
CONECT      OAH    2 CAK  CAG
CONECT      CAG    4 CAM  OAH  H7   H8
CONECT      H1     1 OAA
CONECT      H2     1 CAM
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAG
END   
HET    15N             21
HETNAM     15N (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
FORMUL      15N    C9 H8 O4

RESIDUE   15O     18
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C04  C09  CL1
CONECT      CL1    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
END   
HET    15O             18
HETNAM     15O 1-chloronaphthalene
FORMUL      15O    C10 H7 Cl1

RESIDUE   15P    244
CONECT      OXT    2 C1   HXT
CONECT      C1     4 OXT  C2   H11  H21
CONECT      C2     4 C1   O1   H12  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H13  H23
CONECT      C4     4 C3   O2   H14  H24
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H15  H25
CONECT      C6     4 C5   O3   H16  H26
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H17  H27
CONECT      C8     4 C7   O4   H18  H28
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H19  H29
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  O8  H161 H162
CONECT      O8     2 C16  C17
CONECT      C17    4 O8   C18 H171 H172
CONECT      C18    4 C17  O9  H181 H182
CONECT      O9     2 C18  C19
CONECT      C19    4 O9   C20 H191 H192
CONECT      C20    4 C19  O10 H201 H202
CONECT      O10    2 C20  C21
CONECT      C21    4 O10  C22 H211 H212
CONECT      C22    4 C21  O11 H221 H222
CONECT      O11    2 C22  C23
CONECT      C23    4 O11  C24 H231 H232
CONECT      C24    4 C23  O12 H241 H242
CONECT      O12    2 C24  C25
CONECT      C25    4 O12  C26 H251 H252
CONECT      C26    4 C25  O13 H261 H262
CONECT      O13    2 C26  C27
CONECT      C27    4 O13  C28 H271 H272
CONECT      C28    4 C27  O14 H281 H282
CONECT      O14    2 C28  C29
CONECT      C29    4 O14  C30 H291 H292
CONECT      C30    4 C29  O15 H301 H302
CONECT      O15    2 C30  C31
CONECT      C31    4 O15  C32 H311 H312
CONECT      C32    4 C31  O16 H321 H322
CONECT      O16    2 C32  C33
CONECT      C33    4 O16  C34 H331 H332
CONECT      C34    4 C33  O17 H341 H342
CONECT      O17    2 C34  C35
CONECT      C35    4 O17  C36 H351 H352
CONECT      C36    4 C35  O18 H361 H362
CONECT      O18    2 C36  C37
CONECT      C37    4 O18  C38 H371 H372
CONECT      C38    4 C37  O19 H381 H382
CONECT      O19    2 C38  C39
CONECT      C39    4 O19  C40 H391 H392
CONECT      C40    4 C39  O20 H401 H402
CONECT      O20    2 C40  C41
CONECT      C41    4 O20  C42 H411 H412
CONECT      C42    4 C41  O21 H421 H422
CONECT      O21    2 C42  C43
CONECT      C43    4 O21  C44 H431 H432
CONECT      C44    4 C43  O22 H441 H442
CONECT      O22    2 C44  C45
CONECT      C45    4 O22  C46 H451 H452
CONECT      C46    4 C45  O23 H461 H462
CONECT      O23    2 C46  C47
CONECT      C47    4 O23  C48 H471 H472
CONECT      C48    4 C47  O24 H481 H482
CONECT      O24    2 C48  C49
CONECT      C49    4 O24  C50 H491 H492
CONECT      C50    4 C49  O25 H501 H502
CONECT      O25    2 C50  C51
CONECT      C51    4 O25  C52 H511 H512
CONECT      C52    4 C51  O26 H521 H522
CONECT      O26    2 C52  C53
CONECT      C53    4 O26  C54 H531 H532
CONECT      C54    4 C53  O27 H541 H542
CONECT      O27    2 C54  C55
CONECT      C55    4 O27  C56 H551 H552
CONECT      C56    4 C55  O28 H561 H562
CONECT      O28    2 C56  C57
CONECT      C57    4 O28  C58 H571 H572
CONECT      C58    4 C57  O29 H581 H582
CONECT      O29    2 C58  C59
CONECT      C59    4 O29  C60 H591 H592
CONECT      C60    4 C59  O30 H601 H602
CONECT      O30    2 C60  C61
CONECT      C61    4 O30  C62 H611 H612
CONECT      C62    4 C61  O31 H621 H622
CONECT      O31    2 C62  C63
CONECT      C63    4 O31  C64 H631 H632
CONECT      C64    4 C63  O32 H641 H642
CONECT      O32    2 C64  C65
CONECT      C65    4 O32  C66 H651 H652
CONECT      C66    4 C65  O33 H661 H662
CONECT      O33    2 C66  C67
CONECT      C67    4 O33  C68 H671 H672
CONECT      C68    4 C67  O34 H681 H682
CONECT      O34    2 C68  CM
CONECT      CM     4 O34 HCM1 HCM2 HCM3
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
END   
HET    15P            244
HETSYN     15P PEG 1500
HETNAM     15P POLYETHYLENE GLYCOL (N=34)
FORMUL      15P    C69 H140 O35

RESIDUE   15Q     28
CONECT      CAK    3 CAO  CAR  H1
CONECT      CAO    3 CAK  FAD  CAM
CONECT      FAD    1 CAO
CONECT      CAM    3 CAO  OAB  CAG
CONECT      OAB    2 CAM  H2
CONECT      CAG    3 CAM  CAI  H3
CONECT      CAI    3 CAG  CAR  H4
CONECT      CAR    3 CAK  CAI  CAS
CONECT      CAS    3 CAR  CAP  CAJ
CONECT      CAP    3 CAS  CL   CAQ
CONECT      CL     1 CAP
CONECT      CAJ    3 CAS  CAH  H5
CONECT      CAH    3 CAJ  CAN  H6
CONECT      CAN    3 CAH  OAC  CAQ
CONECT      OAC    2 CAN  H7
CONECT      CAQ    3 CAP  CAN  CAF
CONECT      CAF    3 CAQ  NAL  H8
CONECT      NAL    2 CAF  OAA
CONECT      OAA    2 NAL  H11
CONECT      H1     1 CAK
CONECT      H2     1 OAB
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAH
CONECT      H7     1 OAC
CONECT      H8     1 CAF
CONECT      H11    1 OAA
END   
HET    15Q             28
HETNAM     15Q 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl
HETNAM   2 15Q -4,4'-diol
FORMUL      15Q    C13 H9 Cl1 F1 N1 O3

RESIDUE   15R     73
CONECT      OAA    1 CBA
CONECT      CBA    3 OAA  NAY  CBG
CONECT      NAY    3 CBA  CAV  H29
CONECT      CAV    4 NAY  CBO  H1   H30
CONECT      CBO    4 CAV  CBJ  NBQ  H2
CONECT      CBJ    3 CBO  CBG  CBF
CONECT      CBG    3 CBA  CBJ  CAJ
CONECT      CAJ    3 CBG  CAH  H3
CONECT      CAH    3 CAJ  CAI  H4
CONECT      CAI    3 CAH  CBF  H5
CONECT      CBF    3 CBJ  CAI  CAP
CONECT      CAP    4 CBF  CAS  H6   H7
CONECT      CAS    4 CAP  NBQ  H8   H9
CONECT      NBQ    3 CBO  CAS  CBC
CONECT      CBC    3 NBQ  OAC  CBN
CONECT      OAC    1 CBC
CONECT      CBN    4 CBC  CAR  CAQ  H10
CONECT      CAR    4 CBN  CAU  H11  H12
CONECT      CAU    4 CAR  NBP  H13  H14
CONECT      CAQ    4 CBN  CAT  H15  H16
CONECT      CAT    4 CAQ  NBP  H17  H18
CONECT      NBP    3 CAU  CAT  CBB
CONECT      CBB    3 NBP  OAB  CBH
CONECT      OAB    1 CBB
CONECT      CBH    3 CBB  CAO  CBE
CONECT      CAO    3 CBH  CBD  H19
CONECT      CBE    3 CBH  FAE  CAL
CONECT      FAE    1 CBE
CONECT      CAL    3 CBE  CAK  H20
CONECT      CAK    3 CAL  CBD  H21
CONECT      CBD    3 CAO  CAK  CAW
CONECT      CAW    4 CBD  CBI  H22  H23
CONECT      CBI    3 CAW  NAX  CBL
CONECT      NAX    2 CBI  NAZ
CONECT      NAZ    3 NAX  CBK  H24
CONECT      CBK    3 NAZ  OAD  CBM
CONECT      OAD    1 CBK
CONECT      CBM    3 CBK  CBL  CAN
CONECT      CBL    3 CBI  CBM  CAM
CONECT      CAM    3 CBL  CAF  H25
CONECT      CAF    3 CAM  CAG  H26
CONECT      CAG    3 CAF  CAN  H27
CONECT      CAN    3 CBM  CAG  H28
CONECT      H1     1 CAV
CONECT      H2     1 CBO
CONECT      H3     1 CAJ
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CBN
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 CAO
CONECT      H20    1 CAL
CONECT      H21    1 CAK
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 NAZ
CONECT      H25    1 CAM
CONECT      H26    1 CAF
CONECT      H27    1 CAG
CONECT      H28    1 CAN
CONECT      H29    1 NAY
CONECT      H30    1 CAV
END   
HET    15R             73
HETNAM     15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1
HETNAM   2 15R -yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9
HETNAM   3 15R a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
FORMUL      15R    C33 H30 F1 N5 O4

RESIDUE   15S     64
CONECT      OAC    1 CAX
CONECT      CAX    3 OAC  NAU  CBD
CONECT      NAU    3 CAX  CAS  H3
CONECT      CAS    4 NAU  CBG  H5   H6
CONECT      CBG    4 CAS  CBE  NBI  H7
CONECT      CBE    3 CBG  CBD  CBC
CONECT      CBD    3 CAX  CBE  CAI
CONECT      CAI    3 CBD  CAG  H8
CONECT      CAG    3 CAI  CAH  H9
CONECT      CAH    3 CAG  CBC  H10
CONECT      CBC    3 CBE  CAH  CAP
CONECT      CAP    4 CBC  CAR  H11  H12
CONECT      CAR    4 CAP  NBI  H13  H14
CONECT      NBI    3 CBG  CAR  CAT
CONECT      CAT    4 NBI  CAW  H16  H17
CONECT      CAW    3 CAT  OAB  N
CONECT      OAB    1 CAW
CONECT      N      3 CAW  CA   H18
CONECT      CA     4 N    CB   C    H19
CONECT      CB     4 CA   H20  H21  H22
CONECT      C      3 CA   O    NBH
CONECT      O      1 C
CONECT      NBH    3 C    CAQ  CAN
CONECT      CAQ    4 NBH  CAO  H23  H24
CONECT      CAO    3 CAQ  CAY  H25
CONECT      CAN    4 NBH  CAF  H27  H28
CONECT      CAF    4 CAN  CAY  H29  H30
CONECT      CAY    3 CAO  CAF  CBB
CONECT      CBB    3 CAY  CAL  CAM
CONECT      CAL    3 CBB  CAJ  H32
CONECT      CAJ    3 CAL  CBA  H33
CONECT      CBA    3 CAJ  FAE  CAK
CONECT      FAE    1 CBA
CONECT      CAK    3 CBA  CAM  H34
CONECT      CAM    3 CBB  CAK  H35
CONECT      H3     1 NAU
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CBG
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 N
CONECT      H19    1 CA
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CB
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAO
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAF
CONECT      H30    1 CAF
CONECT      H32    1 CAL
CONECT      H33    1 CAJ
CONECT      H34    1 CAK
CONECT      H35    1 CAM
END   
HET    15S             64
HETNAM     15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-
HETNAM   2 15S yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexah
HETNAM   3 15S ydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide
FORMUL      15S    C27 H29 F1 N4 O3

RESIDUE   15T     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C5   H4
CONECT      O4     2 C2   H5
CONECT      C5     3 C2   N6   N9
CONECT      N6     3 C5   C7   C18
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C7   C12  C14
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  H9
CONECT      N16    3 C12  C15  H7
CONECT      C18    4 N6   C20  C25  H10
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C24  C26  H15
CONECT      C24    4 C22  C25  H16  H17
CONECT      C25    4 C18  C24  H18  H19
CONECT      C26    4 C22  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    2 C27  N29
CONECT      N29    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O4
CONECT      H6     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H7     1 N16
END   
HET    15T             48
HETNAM     15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrol
HETNAM   2 15T o[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
FORMUL      15T    C19 H23 N5 O1

RESIDUE   15U     71
CONECT      S      4 O1   O2   C8   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   C10  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H9   H10  H11
CONECT      N      3 C1   C9   H12
CONECT      N1     3 S    CA   H13
CONECT      CA     4 N1   C    CB   H14
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     4 CB   CD   H17  H18
CONECT      CD     4 CG   NE   H19  H20
CONECT      NE     3 CD   CZ   H21
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   H22  H23
CONECT      NH2    2 CZ   H24
CONECT      N2     3 C    C11  C51
CONECT      C11    4 N2   C21  C61  H26
CONECT      C21    4 C11  C31  H27  H28
CONECT      C31    4 C21  C41  C71  H29
CONECT      C41    4 C31  C51  H30  H31
CONECT      C51    4 N2   C41  H32  H33
CONECT      C61    3 C11  O11  O21
CONECT      O11    1 C61
CONECT      O21    2 C61  H34
CONECT      C71    4 C31  H35  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N
CONECT      H13    1 N1
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CG
CONECT      H18    1 CG
CONECT      H19    1 CD
CONECT      H20    1 CD
CONECT      H21    1 NE
CONECT      H22    1 NH1
CONECT      H23    1 NH1
CONECT      H24    1 NH2
CONECT      H26    1 C11
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C31
CONECT      H30    1 C41
CONECT      H31    1 C41
CONECT      H32    1 C51
CONECT      H33    1 C51
CONECT      H34    1 O21
CONECT      H35    1 C71
CONECT      H36    1 C71
CONECT      H37    1 C71
END   
HET    15U             71
HETSYN     15U S-argatroban
HETNAM     15U (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrah
HETNAM   2 15U ydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carb
HETNAM   3 15U oxylic acid
FORMUL      15U    C23 H36 N6 O5 S1

RESIDUE   15V     38
CONECT      C4     3 N2   C1   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C6   C7   C3
CONECT      C6     3 C5   N3   H3
CONECT      C11    3 C13  C17  N5
CONECT      C7     3 C5   N6   O1
CONECT      C8     3 C9   C12  N4
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N5   N6
CONECT      C12    4 C8   H5   H6   H7
CONECT      C13    3 C14  C11  H8
CONECT      N1     2 C3   C2
CONECT      N2     3 C4   C3   N3
CONECT      C3     3 C5   N1   N2
CONECT      N3     2 C6   N2
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C15  C17
CONECT      C15    3 C14  C16  H9
CONECT      C17    3 C11  C16  H10
CONECT      N5     3 C11  C10  N4
CONECT      N4     2 C8   N5
CONECT      N6     3 C7   C10  H11
CONECT      O1     1 C7
CONECT      C2     3 N1   C1   H12
CONECT      C1     3 C4   C2   H13
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 N6
CONECT      H12    1 C2
CONECT      H13    1 C1
END   
HET    15V             38
HETNAM     15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo
HETNAM   2 15V [1,5-a]pyrimidine-3-carboxamide
FORMUL      15V    C17 H13 Cl1 N6 O1

RESIDUE   15W     32
CONECT      CAS    4 OAR  H1   H2   H3
CONECT      OAR    2 CAS  CAP
CONECT      CAP    3 OAR  CAO  CAL
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAL    3 CAP  CAM  H6
CONECT      CAM    3 CAL  CAK  H7
CONECT      CAK    3 CAN  CAM  CAI
CONECT      CAI    3 CAK  OAJ  CAH
CONECT      OAJ    2 CAI  CAF
CONECT      CAF    3 OAJ  CAA  CAE
CONECT      CAA    3 CAF  CAB  H8
CONECT      CAB    3 CAA  OAT  CAC
CONECT      OAT    2 CAB  H9
CONECT      CAC    3 CAB  CAD  H10
CONECT      CAD    3 CAC  CAE  H11
CONECT      CAE    3 CAF  CAD  CAG
CONECT      CAG    3 CAE  OAQ  CAH
CONECT      OAQ    1 CAG
CONECT      CAH    3 CAI  CAG  H12
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAL
CONECT      H7     1 CAM
CONECT      H8     1 CAA
CONECT      H9     1 OAT
CONECT      H10    1 CAC
CONECT      H11    1 CAD
CONECT      H12    1 CAH
END   
HET    15W             32
HETSYN     15W 7-hydroxy-4'-methoxyflavone
HETNAM     15W 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
FORMUL      15W    C16 H12 O4

RESIDUE   15X     47
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N47
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  C26
CONECT      C15    3 C14  C16  F59
CONECT      C16    3 C1   C15  C17
CONECT      C17    3 C16  C18  O43
CONECT      C18    3 C13  C17  H18
CONECT      C26    4 C14  C28  H26 H26A
CONECT      C28    3 C26  C30  C34
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  N51
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C28  C33  H34
CONECT      C43    4 O43  H43 H43A H43B
CONECT      O43    2 C17  C43
CONECT      N47    3 C3   O49  O51
CONECT      O49    1 N47
CONECT      N51    3 C32  C53 HN51
CONECT      O51    1 N47
CONECT      C53    3 N51  N55  O57
CONECT      N55    3 C53 HN55 HN5A
CONECT      O57    1 C53
CONECT      F59    1 C15
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT     HN51    1 N51
CONECT     HN55    1 N55
CONECT     HN5A    1 N55
END   
HET    15X             47
HETNAM     15X 1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]
HETNAM   2 15X phenyl}urea
FORMUL      15X    C21 H18 F1 N3 O4

RESIDUE   15Y     28
CONECT      S      4 O1   O2   C8   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   C10  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H9   H10  H11
CONECT      N      3 C1   C9   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N
CONECT      O3     2 S    HXT
CONECT      HXT    1 O3
END   
HET    15Y             28
HETNAM     15Y (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic ac
HETNAM   2 15Y id
FORMUL      15Y    C10 H13 N1 O3 S1

RESIDUE   15Z     30
CONECT      CAM    3 CAL  CAK  H1
CONECT      CAL    3 CAM  OAT  CAP
CONECT      OAT    2 CAL  H2
CONECT      CAP    3 CAL  OAS  CAO
CONECT      OAS    2 CAP  H3
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAK    3 CAM  CAN  CAJ
CONECT      CAJ    3 CAK  OAG  CAI
CONECT      OAG    2 CAJ  CAF
CONECT      CAF    3 OAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  OAR  CAC
CONECT      OAR    2 CAB  H7
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAH
CONECT      CAH    3 CAE  OAQ  CAI
CONECT      OAQ    1 CAH
CONECT      CAI    3 CAJ  CAH  H10
CONECT      H1     1 CAM
CONECT      H2     1 OAT
CONECT      H3     1 OAS
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 OAR
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAI
END   
HET    15Z             30
HETSYN     15Z 7,3',4'-Trihydroxyflavone
HETNAM     15Z 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
FORMUL      15Z    C15 H10 O5

RESIDUE   160     59
CONECT      O35    1 C18
CONECT      C18    3 O35  C19  N17
CONECT      C19    3 C18  S20  C23
CONECT      S20    2 C19  C21
CONECT      C21    3 S20  S24  C22
CONECT      S24    4 C21  O33  O34  C25
CONECT      O33    1 S24
CONECT      O34    1 S24
CONECT      C25    4 S24 H251 H252 H253
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  S14 H151 H152
CONECT      S14    2 C15  S13
CONECT      S13    2 S14  C12
CONECT      C12    4 S13  C8  H121 H122
CONECT      C8     3 C12  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   S5
CONECT      S5     4 C6   O27  O28  N4
CONECT      O27    1 S5
CONECT      O28    1 S5
CONECT      N4     3 S5   C3   H4
CONECT      C3     4 N4   C2   C29  H3
CONECT      C2     3 C3   O26  C1
CONECT      O26    1 C2
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C29    4 C3   C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 O31
END   
HET    160             59
HETNAM     160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO
HETNAM   2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P
HETNAM   3 160 ENTANOIC ACID
FORMUL      160    C20 H24 N2 O8 S5

RESIDUE   161     52
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   O24  C3
CONECT      O24    1 C2
CONECT      C3     4 C2   C25  N4   H3
CONECT      C25    4 C3   C26 H251 H252
CONECT      C26    3 C25  O28  O27
CONECT      O28    2 C26  H28
CONECT      O27    1 C26
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O29  C6
CONECT      O29    1 C5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C12
CONECT      C12    4 C9   N13 H121 H122
CONECT      N13    3 C12  S14  H13
CONECT      S14    4 N13  O30  O31  C15
CONECT      O30    1 S14
CONECT      O31    1 S14
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  O23  C17
CONECT      O23    2 C18  H23
CONECT      C17    3 C16  C18  C21
CONECT      C21    3 C17  O32  O22
CONECT      O32    2 C21  H32
CONECT      O22    1 C21
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H32    1 O32
END   
HET    161             52
HETNAM     161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF
HETNAM   2 161 AMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      161    C20 H20 N2 O9 S1

RESIDUE   162     65
CONECT      C12    3 O1   C13  N4
CONECT      O1     1 C12
CONECT      C13    4 C12  C14  N5   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C15  C19 H201 H202
CONECT      N5     3 C13  C21  H5
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    3 C21  O2   O3
CONECT      O2     2 C22  HO2
CONECT      O3     1 C22
CONECT      O      1 C7
CONECT      C7     3 O    C8   N3
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     3 C12  C8   C11
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C4
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 N2   C5   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C3   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C7   C6   HN3
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
END   
HET    162             65
HETNAM     162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-
HETNAM   2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL
HETNAM   3 162 AMINO)-ACETIC ACID
FORMUL      162    C23 H32 N6 O4

RESIDUE   163     65
CONECT      C12    3 O1   C13  N4
CONECT      O1     1 C12
CONECT      C13    4 C12  C14  N5   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C15  C19 H201 H202
CONECT      N5     3 C13  C21  H5
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    3 C21  O2   O3
CONECT      O2     2 C22  HO2
CONECT      O3     1 C22
CONECT      O      1 C7
CONECT      C7     3 O    C8   N3
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     3 C12  C8   C11
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C3
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C7   C6   HN3
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
END   
HET    163             65
HETNAM     163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-
HETNAM   2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL
HETNAM   3 163 AMINO)-ACETIC ACID
FORMUL      163    C23 H32 N6 O4

RESIDUE   164     29
CONECT      O1     1 C7
CONECT      C7     3 O1   O2   C2
CONECT      O2     2 C7   HO2
CONECT      C2     4 C7   C3   C1   H2
CONECT      C3     4 C2   C4   O9   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O9     2 C3   HO9
CONECT      C1     3 C2   C6   C8
CONECT      C8     3 C1   O3   C9
CONECT      O3     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O5   O4
CONECT      O5     2 C11  HO5
CONECT      O4     1 C11
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO5    1 O5
END   
HET    164             29
HETNAM     164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA
HETNAM   2 164 RBOXYLIC ACID
FORMUL      164    C11 H12 O6

RESIDUE   165     74
CONECT      C7     4 S8   C5   H71  H72
CONECT      S8     4 C7   O36  O37  N9
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      O36    1 S8
CONECT      O37    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C18  C11  H10
CONECT      C18    3 C10  O38  N19
CONECT      O38    1 C18
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C17    4 C12  C16 H171 H172
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      N19    3 C18  C23  C20
CONECT      C23    4 N19  C24  C22  H23
CONECT      C24    3 C23  O39  N25
CONECT      O39    1 C24
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 N19  C21 H201 H202
CONECT      N25    3 C24  C26  H25
CONECT      C26    3 N25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  S34  C29
CONECT      S34    2 C30  C33
CONECT      C33    3 S34  N35  N32
CONECT      N35    3 C33 H351 H352
CONECT      N32    2 C33  C29
CONECT      C29    3 C30  N32  C28
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H151    1 C15
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H31    1 C31
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    165             74
HETNAM     165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE
HETNAM   2 165 NZOTHIAZOL-6-YL)PROLINAMIDE
FORMUL      165    C28 H35 N5 O4 S2

RESIDUE   166     54
CONECT      C1     4 C2   C16  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5   H62  H61
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O8A    2 C15  H8A
CONECT      O9     2 C13  H9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C39
CONECT      C12    3 C10  C11  C36
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C36    3 C12  C37  H36
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C11  C38  H39
CONECT      C43    3 C37  C44  C8
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C6   H45
CONECT      C6     3 C45  C7   O54
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C43  C7   H8
CONECT      O54    2 C6   H54
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   O8A  C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      HN7    1 N7
CONECT      H8A    1 O8A
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H54    1 O54
CONECT      H16    1 C16
END   
HET    166             54
HETSYN     166 GR166081
HETNAM     166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN
HETNAM   2 166 -1-YL]-HEXANOIC ACID
FORMUL      166    C22 H26 N2 O4

RESIDUE   167     57
CONECT      C1     4 C2   C16  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5   H62  H61
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O8A    2 C15  H8
CONECT      O9     2 C13  H9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C39
CONECT      C12    3 C10  C11  C36
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C36    3 C12  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C11  C38  H39
CONECT      C43    3 C38  C44  C6
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C24  O54
CONECT      C24    3 C45  C25  H24
CONECT      C25    3 C24  C6   H25
CONECT      C6     3 C43  C25  H6
CONECT      C53    4 O54 H533 H532 H531
CONECT      O54    2 C45  C53
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   O8A  C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 O8A
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H44    1 C44
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H6     1 C6
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT      H16    1 C16
END   
HET    167             57
HETSYN     167 GR167088
HETNAM     167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN
HETNAM   2 167 -1-YL]-HEXANOIC ACID
FORMUL      167    C23 H28 N2 O4

RESIDUE   168     59
CONECT      C2     4 C1   H21  H22  H23
CONECT      C1     3 C2   O1   OP1
CONECT      O1     1 C1
CONECT      OP1    2 C1   CP2
CONECT      CP2    4 OP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  NP4 HP31 HP32
CONECT      NP4    3 CP3  CP5  HP4
CONECT      CP5    3 NP4  OP5  CP6
CONECT      OP5    1 CP5
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  NP8 HP71 HP72
CONECT      NP8    3 CP7  CP9  HP8
CONECT      CP9    3 NP8  OP9  CPA
CONECT      OP9    1 CP9
CONECT      CPA    4 CP9  OPA  CPB  HPA
CONECT      OPA    2 CPA HPA0
CONECT      CPB    4 CPA  CPD  CPE  CPC
CONECT      CPD    4 CPB HPD1 HPD2 HPD3
CONECT      CPE    4 CPB HPE1 HPE2 HPE3
CONECT      CPC    4 CPB  OA6 HPC1 HPC2
CONECT      OA6    2 CPC  CT1
CONECT      CT1    3 OA6  OT1  CT2
CONECT      OT1    1 CT1
CONECT      CT2    4 CT1  CT3  CT4  CT5
CONECT      CT3    4 CT2 HT31 HT32 HT33
CONECT      CT4    4 CT2 HT41 HT42 HT43
CONECT      CT5    4 CT2 HT51 HT52 HT53
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 NP4
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT      HP8    1 NP8
CONECT      HPA    1 CPA
CONECT     HPA0    1 OPA
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HPD3    1 CPD
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPE3    1 CPE
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     HT51    1 CT5
CONECT     HT52    1 CT5
CONECT     HT53    1 CT5
END   
HET    168             59
HETNAM     168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID
FORMUL      168    C18 H32 N2 O7

RESIDUE   169     63
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C1   C3   C4   N7
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      N1     3 C5   C7   C18
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   N2   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 O1   N2   N3
CONECT      O1     1 C9
CONECT      N2     3 C6   C8   C9
CONECT      C10    4 C11  C12  C13  H10
CONECT      C11    3 C10  O2   H11
CONECT      N3     3 C9   C12  HN3
CONECT      C12    4 C10  N3   C17  H12
CONECT      O2     1 C11
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  HN4
CONECT      C16    3 N4   N5   N6
CONECT      N5     3 C16 HN51 HN55
CONECT      N6     2 C16  HN6
CONECT      C17    3 C12  O3   O4
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      C18    3 N1   O5   N7
CONECT      O5     1 C18
CONECT      N7     3 C2   C18  HN7
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN55    1 N5
CONECT      HN6    1 N6
CONECT      HO3    1 O3
CONECT      HN7    1 N7
END   
HET    169             63
HETNAM     169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU
HETNAM   2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID
FORMUL      169    C18 H33 N7 O5

RESIDUE   16A     62
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     4 C16  C17  C18  C19
CONECT      C17    4 N1  H171 H172 H173
CONECT      C18    4 N1  H181 H182 H183
CONECT      C19    4 N1  H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    16A             62
HETNAM     16A CETYL-TRIMETHYL-AMMONIUM
FORMUL      16A    C19 H42 N1 1+

RESIDUE   16B     36
CONECT      OP1    1 P
CONECT      P      4 OP1  OP3  OP2  O5'
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 N3   C5   N4
CONECT      N4     3 C4   OAC  H41
CONECT      OAC    2 N4   H14
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 N4
CONECT      H14    1 OAC
END   
HET    16B             36
HETNAM     16B N-hydroxycytidine 5'-(dihydrogen phosphate)
FORMUL      16B    C9 H14 N3 O9 P1

RESIDUE   16C    105
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    16C            105
HETSYN     16C C16-CERAMIDE; N-PALMITOYL-D-ERYTHRO-SPHINGOSINE; (2S,3R
HETSYN   2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)
HETSYN   3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE
FORMUL      16C    C34 H67 N O3

RESIDUE   16D     24
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N2   H61  H62
CONECT      N2     3 C6  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    16D             24
HETSYN     16D 1,6-DIAMINOHEXANE
HETNAM     16D HEXANE-1,6-DIAMINE
FORMUL      16D    C6 H16 N2

RESIDUE   16E     66
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C12
CONECT      N03    3 C02  C04  H03
CONECT      C04    4 N03  C05  C09  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  O08  OXT
CONECT      O08    1 C07
CONECT      C09    3 C04  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H11
CONECT      C12    4 C02  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      OXT    2 C07  HXT
CONECT      H03    1 N03
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      HXT    1 OXT
CONECT      H11    1 O11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
END   
HET    16E             66
HETNAM     16E N-(16-Carboxyhexadecanoyl)-L-glutamic acid
FORMUL      16E    C21 H37 N1 O7

RESIDUE   16F     43
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      O7     2 C11  HO7
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    16F             43
HETSYN     16F 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 16F icarbazone; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hy
HETSYN   3 16F drazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2
HETSYN   4 16F -[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)
HETSYN   5 16F -D-glucosylamine; N-({(2Z)-2-[(3-hydroxyphenyl)methylid
HETSYN   6 16F ene]hydrazino}carbonothioyl)-glucosylamine
HETNAM     16F N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carb
HETNAM   2 16F onothioyl)-beta-D-glucopyranosylamine
FORMUL      16F    C14 H19 N3 O6 S1

RESIDUE   16G     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O7     1 C7
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    16G             35
HETSYN     16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE; N-acetyl-6-O-phosph
HETSYN   2 16G ono-alpha-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosph
HETSYN   3 16G ono-alpha-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-
HETSYN   4 16G D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose
HETNAM     16G 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
FORMUL      16G    C8 H16 N1 O9 P1

RESIDUE   16H     75
CONECT      O21    1 C21
CONECT      C21    3 O21  N2   C22
CONECT      N2     3 C21  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O4     2 C4   HO4
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    16H             75
HETNAM     16H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]h
HETNAM   2 16H exadecanamide
FORMUL      16H    C26 H45 N1 O3

RESIDUE   16I     38
CONECT      O      1 C4
CONECT      C4     3 O    C3   N
CONECT      C3     3 C4   C1   S
CONECT      C1     3 C3   C    H1
CONECT      C      3 C1   C19  HA
CONECT      N      3 C4   C5   H
CONECT      C5     3 N    C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C11
CONECT      C11    3 C8   N2   N1
CONECT      N2     3 C11  C18  H2
CONECT      C18    3 N2   O1   C17
CONECT      O1     1 C18
CONECT      C19    3 C    S    H19
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C18  C12  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      S      2 C3   C19
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      HA     1 C
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    16I             38
HETNAM     16I N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE
HETNAM   2 16I -2-CARBOXAMIDE
FORMUL      16I    C19 H13 N3 O2 S1

RESIDUE   16J     41
CONECT      CAI    4 CAG  NAS  H1   H2
CONECT      CAG    4 CAI  OAO  H3   H4
CONECT      OAO    2 CAG  CAH
CONECT      CAH    4 OAO  CAJ  H5   H6
CONECT      CAJ    4 CAH  NAS  H7   H8
CONECT      NAS    3 CAI  CAJ  CAP
CONECT      CAP    3 NAS  OAA  NAT
CONECT      OAA    1 CAP
CONECT      NAT    3 CAP  CAL  CAK
CONECT      CAL    4 NAT  CAN  H9   H10
CONECT      CAN    4 CAL  NAU  H11  H12
CONECT      CAK    4 NAT  CAM  H13  H14
CONECT      CAM    4 CAK  NAU  H15  H16
CONECT      NAU    3 CAN  CAM  CAR
CONECT      CAR    3 NAU  CAE  CAF
CONECT      CAE    3 CAR  CAC  H17
CONECT      CAC    3 CAE  CAQ  H18
CONECT      CAQ    3 CAC  CLA  CAD
CONECT      CLA    1 CAQ
CONECT      CAD    3 CAQ  CAF  H19
CONECT      CAF    3 CAR  CAD  H20
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAE
CONECT      H18    1 CAC
CONECT      H19    1 CAD
CONECT      H20    1 CAF
END   
HET    16J             41
HETNAM     16J [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)metha
HETNAM   2 16J none
FORMUL      16J    C15 H20 Cl1 N3 O2

RESIDUE   16K     36
CONECT      S      2 C1   C13
CONECT      C1     3 S    C2   C12
CONECT      N1     2 C2   C3
CONECT      O1     1 N4
CONECT      C2     3 C1   N1   C5
CONECT      N2     2 C3   C4
CONECT      O2     1 N4
CONECT      C3     3 N1   N2   N3
CONECT      N3     3 C3   C6   HN3
CONECT      C4     3 N2   C5   H4
CONECT      N4     3 O1   O2   C8
CONECT      C5     3 C2   C4   H5
CONECT      N5     2 C12  C13
CONECT      C6     3 N3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C1   N5   C15
CONECT      C13    3 S    N5   C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    16K             36
HETNAM     16K 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyri
HETNAM   2 16K midin-2-amine
FORMUL      16K    C15 H13 N5 O2 S1

RESIDUE   16L     41
CONECT      CAB    4 CAQ  H1   H2   H3
CONECT      CAQ    3 CAB  CAL  CAV
CONECT      CAL    3 CAQ  CAT  H4
CONECT      CAV    3 CAQ  OAE  CAR
CONECT      OAE    2 CAV  H5
CONECT      CAR    3 CAV  CAC  CAM
CONECT      CAC    4 CAR  H6   H7   H8
CONECT      CAM    3 CAR  CAT  H9
CONECT      CAT    3 CAL  CAM  CAH
CONECT      CAH    3 CAT  CAG  H10
CONECT      CAG    3 CAH  CAS  H11
CONECT      CAS    3 CAG  CAN  CAJ
CONECT      CAN    3 CAS  CAU  H12
CONECT      CAJ    3 CAS  CAI  H13
CONECT      CAI    3 CAJ  CAK  H14
CONECT      CAK    3 CAI  CAU  H15
CONECT      CAU    3 CAN  CAK  NAO
CONECT      NAO    3 CAU  CAP  H16
CONECT      CAP    3 NAO  OAD  CAF
CONECT      OAD    1 CAP
CONECT      CAF    3 CAP  CAA  H17
CONECT      CAA    3 CAF  H19  H20
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAL
CONECT      H5     1 OAE
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAM
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAN
CONECT      H13    1 CAJ
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 NAO
CONECT      H17    1 CAF
CONECT      H19    1 CAA
CONECT      H20    1 CAA
END   
HET    16L             41
HETNAM     16L N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny
HETNAM   2 16L l}prop-2-enamide
FORMUL      16L    C19 H19 N1 O2

RESIDUE   16M     19
CONECT      C9     4 C8   H1   H2   H3
CONECT      C8     4 C9   S7   H4   H5
CONECT      S7     2 C8   C4
CONECT      C4     3 S7   C3   C5
CONECT      C3     3 C4   C2   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C3   C1   H10
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C1
CONECT      H10    1 C2
END   
HET    16M             19
HETSYN     16M ethy lphenyl sulfide
HETNAM     16M (ethylsulfanyl)benzene
FORMUL      16M    C8 H10 S1

RESIDUE   16N     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C7   C5
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 C8   C5   H7   H8
CONECT      C5     3 C6   C9   C4
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C4
CONECT      H10    1 C3
END   
HET    16N             19
HETSYN     16N indan
HETNAM     16N 2,3-dihydro-1H-indene
FORMUL      16N    C9 H10

RESIDUE   16O     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      BR1    1 C12
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 BR1  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    16O             42
HETSYN     16O 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 16O arbazone; N-({(2E)-2-[(4-bromophenyl)methylidene]hydraz
HETSYN   3 16O ino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4
HETSYN   4 16O -bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glu
HETSYN   5 16O cosylamine; N-({(2E)-2-[(4-bromophenyl)methylidene]hydr
HETSYN   6 16O azino}carbonothioyl)-glucosylamine
HETNAM     16O N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbon
HETNAM   2 16O othioyl)-beta-D-glucopyranosylamine
FORMUL      16O    C14 H18 Br1 N3 O5 S1

RESIDUE   16P     50
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H51  H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    16P             50
HETNAM     16P 3,6,9,12,15,18-HEXAOXAICOSANE
FORMUL      16P    C14 H30 O6

RESIDUE   16Q     19
CONECT      C9     4 C8   H1   H2   H3
CONECT      C8     4 C9   O7   H4   H5
CONECT      O7     2 C8   C1
CONECT      C1     3 O7   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     3 C1   C5   H7
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C3
END   
HET    16Q             19
HETNAM     16Q ethoxybenzene
FORMUL      16Q    C8 H10 O1

RESIDUE   16R     16
CONECT      C8     4 S7   H1   H2   H3
CONECT      S7     2 C8   C4
CONECT      C4     3 S7   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C2
END   
HET    16R             16
HETSYN     16R methyl phenyl sulfide
HETNAM     16R (methylsulfanyl)benzene
FORMUL      16R    C7 H8 S1

RESIDUE   16S     29
CONECT      CAM    3 CAL  CAK  H1
CONECT      CAL    3 CAM  OAR  CAP
CONECT      OAR    2 CAL  H2
CONECT      CAP    3 CAL  OAS  CAO
CONECT      OAS    2 CAP  H3
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAK    3 CAM  CAN  CAJ
CONECT      CAJ    3 CAK  OAG  CAI
CONECT      OAG    2 CAJ  CAF
CONECT      CAF    3 OAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  CAC  H7
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAH
CONECT      CAH    3 CAE  OAQ  CAI
CONECT      OAQ    1 CAH
CONECT      CAI    3 CAJ  CAH  H10
CONECT      H1     1 CAM
CONECT      H2     1 OAR
CONECT      H3     1 OAS
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAI
END   
HET    16S             29
HETSYN     16S 3',4'-Dihydroxyflavone
HETNAM     16S 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
FORMUL      16S    C15 H10 O4

RESIDUE   16T     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N4   H4
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H5
CONECT      C8     3 C2   N7   O9
CONECT      O9     1 C8
CONECT      C10    4 N4   C11  C15  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  N14  H11  H12
CONECT      N14    3 C13  C15  S16
CONECT      C15    4 C10  N14  H13  H14
CONECT      S16    4 N14  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C24
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  O33
CONECT      C23    3 C22  C24  O25
CONECT      C24    3 C19  C23  H17
CONECT      O25    2 C23  C26
CONECT      C26    3 O25  C27  C31
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C29  C31  CL1
CONECT      C31    3 C26  C30  H21
CONECT      CL1    1 C30
CONECT      O33    2 C22  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C24
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 O33
END   
HET    16T             55
HETNAM     16T 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfony
HETNAM   2 16T l}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
FORMUL      16T    C22 H22 Cl1 N3 O6 S1

RESIDUE   16U     48
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C10    4 C15  C11  H10 H10A
CONECT      C11    4 C10  C12  C18  H11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    16U             48
HETNAM     16U N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
FORMUL      16U    C18 H25 Cl1 N2 O2

RESIDUE   16V     38
CONECT      OAC    1 CAO
CONECT      CAO    3 OAC  OAD  CAS
CONECT      OAD    2 CAO  H1
CONECT      CAS    3 CAO  CAH  CAG
CONECT      CAH    3 CAS  CAT  H2
CONECT      CAG    3 CAS  CAF  H3
CONECT      CAF    3 CAG  CAR  H4
CONECT      CAR    3 CAF  FAE  CAT
CONECT      FAE    1 CAR
CONECT      CAT    3 CAH  CAR  OAN
CONECT      OAN    2 CAT  CAJ
CONECT      CAJ    4 OAN  CAI  H5   H6
CONECT      CAI    4 CAJ  CAK  H7   H8
CONECT      CAK    4 CAI  CAU  H9   H10
CONECT      CAU    3 CAK  CAP  CAQ
CONECT      CAP    3 CAU  CAA  NAL
CONECT      CAA    4 CAP  H11  H12  H13
CONECT      NAL    3 CAP  NAM  H14
CONECT      NAM    2 NAL  CAQ
CONECT      CAQ    3 CAU  NAM  CAB
CONECT      CAB    4 CAQ  H15  H16  H17
CONECT      H1     1 OAD
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 NAL
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
END   
HET    16V             38
HETNAM     16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoroben
HETNAM   2 16V zoic acid
FORMUL      16V    C15 H17 F1 N2 O3

RESIDUE   16W     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 N2   N4   H3
CONECT      C8     3 C9   N2   N5
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   N4   N3
CONECT      C11    3 C9   C12  N1
CONECT      C12    4 C11  O2   H4   H5
CONECT      C13    4 O1   C17  H6   H7
CONECT      C14    4 C15  O1   H8   H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  N5   C17  H12
CONECT      N2     2 C7   C8
CONECT      N4     2 C7   C10
CONECT      N5     3 C8   C16  N1
CONECT      N1     2 C11  N5
CONECT      N3     3 C10  H13  H14
CONECT      O2     2 C2   C12
CONECT      O1     2 C13  C14
CONECT      C17    4 C13  C16  H15  H16
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C1   C5   CL1
CONECT      CL1    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 N3
CONECT      H14    1 N3
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C4
CONECT      H18    1 C5
END   
HET    16W             43
HETNAM     16W 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl
HETNAM   2 16W )-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      16W    C17 H18 Cl1 N5 O2

RESIDUE   16X     35
CONECT      N7A    3 C3A H7A1 H7A2
CONECT      C3A    3 N7A  N2A  S4A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C3A  C5A
CONECT      C5A    3 C1A  S4A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C1B  H7
CONECT      C1B    3 N7   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  N7B  C4B
CONECT      N7B    3 C3B  O8B  O9B
CONECT      O8B    2 N7B  O9B
CONECT      O9B    2 N7B  O8B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C6B  C4B  H5B
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
END   
HET    16X             35
HETNAM     16X 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin
HETNAM   2 16X -3-ylphenyl)pyrimidin-2-amine
FORMUL      16X    C14 H12 N6 O2 S1

RESIDUE   16Y     51
CONECT      O19    1 C17
CONECT      C17    3 O19  O18  C16
CONECT      O18    2 C17  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C15    4 C16  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H31
CONECT      C13    4 C14  C12  H7   H32
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    4 C12  C10  H10  H11
CONECT      C10    4 C11  C1   H12  H13
CONECT      C1     4 C10  C2   H14  H15
CONECT      C2     4 C1   C3   H16  H17
CONECT      C3     4 C2   C4   H18  H19
CONECT      C4     4 C3   C5   H20  H21
CONECT      C5     4 C4   C6   H22  H23
CONECT      C6     4 C5   C7   H24  H25
CONECT      C7     4 C6   C8   H26  H27
CONECT      C8     4 C7   O9   H28  H29
CONECT      O9     2 C8   H30
CONECT      H1     1 O18
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 O9
CONECT      H31    1 C14
CONECT      H32    1 C13
END   
HET    16Y             51
HETNAM     16Y 16-hydroxyhexadecanoic acid
FORMUL      16Y    C16 H32 O3

RESIDUE   16Z     36
CONECT      CAQ    4 OAP  H1   H2   H3
CONECT      OAP    2 CAQ  CAM
CONECT      CAM    3 OAP  CAN  CAL
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAN  CAJ  H5
CONECT      CAL    3 CAM  CAK  H6
CONECT      CAK    3 CAL  CAJ  H7
CONECT      CAJ    3 CAO  CAK  CAE
CONECT      CAE    4 CAJ  CAG  NAH  H8
CONECT      CAG    4 CAE  OAD  CAA  H9
CONECT      OAD    2 CAG  H10
CONECT      CAA    4 CAG  OAC  CAF  H11
CONECT      OAC    2 CAA  H12
CONECT      CAF    4 CAA  CAB  NAH  H13
CONECT      CAB    4 CAF  H14  H15  H16
CONECT      NAH    3 CAE  CAF  CAI
CONECT      CAI    4 NAH  H18  H19  H20
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAL
CONECT      H7     1 CAK
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 OAD
CONECT      H11    1 CAA
CONECT      H12    1 OAC
CONECT      H13    1 CAF
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H18    1 CAI
CONECT      H19    1 CAI
CONECT      H20    1 CAI
END   
HET    16Z             36
HETSYN     16Z 4-epi-(+)-Codonopsinine
HETNAM     16Z (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidi
HETNAM   2 16Z ne-3,4-diol
FORMUL      16Z    C13 H19 N1 O3

RESIDUE   170     54
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   N1   C11
CONECT      N1     3 C2   C4   O1
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1   F1   F2
CONECT      C1     4 C11  N18  H11  H12
CONECT      N18    3 C1   C21  HN1
CONECT      C21    3 N18  C22  N3
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  CL2
CONECT      C25    3 C24  N3   H25
CONECT      N3     2 C21  C25
CONECT      O28    1 C22
CONECT      CL2    1 C24
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  C50
CONECT      C43    3 C40  C44  H43
CONECT      C44    3 C43  C45  CL1
CONECT      C45    3 C44  C47  H45
CONECT      C50    3 C40  C47  N11
CONECT      C47    3 C45  C50  H47
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      CL1    1 C44
CONECT      O1     1 N1
CONECT      N14    2 N13  C46
CONECT      N13    2 N14  N12
CONECT      N12    2 N13  N11
CONECT      N11    3 C50  N12  C46
CONECT      C46    3 N14  N11  H46
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N18
CONECT      H25    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H46    1 C46
END   
HET    170             54
HETNAM     170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET
HETNAM   2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET
HETNAM   3 170 RAZOL-1-YL)BENZYL]ACETAMIDE
FORMUL      170    C21 H17 Cl2 F2 N9 O3

RESIDUE   171     24
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  N
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C1'  C1   HN
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   S    H21  H22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O3
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
END   
HET    171             24
HETNAM     171 2-PHENYLAMINO-ETHANESULFONIC ACID
FORMUL      171    C8 H11 N1 O3 S1

RESIDUE   172     18
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N10    2 C3   C11
CONECT      C11    3 N10  N12  N14
CONECT      N12    3 C4   C11  H12
CONECT      N14    3 C11 H141 H142
CONECT      O17    2 C1   H17
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H12    1 N12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H17    1 O17
END   
HET    172             18
HETNAM     172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE
FORMUL      172    C7 H7 N3 O1

RESIDUE   173     17
CONECT      O1B    2 C1   HOX
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     3 C1   O2   C1G
CONECT      O2     1 C2
CONECT      C1G    3 C2   C2D  C1D
CONECT      C2D    3 C1G  C2E  H2D
CONECT      C2E    3 C2D  C3   H2E
CONECT      C3     3 C2E  C1E  H3
CONECT      C1E    3 C3   C1D  H1E
CONECT      C1D    3 C1G  C1E  H1D
CONECT      HOX    1 O1B
CONECT      H2D    1 C2D
CONECT      H2E    1 C2E
CONECT      H3     1 C3
CONECT      H1E    1 C1E
CONECT      H1D    1 C1D
END   
HET    173             17
HETSYN     173 OXO(PHENYL)ACETIC ACID
HETNAM     173 BENZOYL-FORMIC ACID
FORMUL      173    C8 H6 O3

RESIDUE   174     15
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O1   O2
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    174             15
HETNAM     174 4-CHLORO-BENZOIC ACID
FORMUL      174    C7 H5 Cl1 O2

RESIDUE   175     31
CONECT      N      3 C0   H    H2
CONECT      C0     4 N    C2   CB   HC0
CONECT      C2     4 C0   N2   N0   HC2
CONECT      CB     4 C0   HB1  HB2  HB3
CONECT      N2     3 C2   C3  HN2A
CONECT      C3     4 N2   C5   C4   H3
CONECT      C5     3 C3   O6   N0
CONECT      O6     1 C5
CONECT      C4     4 C3   N5   H41  H42
CONECT      N0     3 C2   C5   CA
CONECT      CA     4 N0   C    HA1  HA2
CONECT      N5     3 C4  HN51 HN52
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC0    1 C0
CONECT      HC2    1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HXT    1 OXT
END   
HET    175             31
HETNAM     175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON
FORMUL      175    C8 H16 N4 O3

RESIDUE   176     61
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CD2  HE2
CONECT      CD2    3 CE2  CG1  HD2
CONECT      CG1    3 CD1  CD2  CB0
CONECT      CB0    4 CG1  CA0  CG2  HB0
CONECT      CA0    4 CB0  C0   N0   HA0
CONECT      C0     3 CA0  O0   N
CONECT      O0     1 C0
CONECT      N0     3 CA0 HN01 HN02
CONECT      CG2    3 CB0  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CE4    3 CZ2  CD4  HE4
CONECT      CD4    3 CG2  CE4  HD4
CONECT      N      3 C0   CA   CD
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG  HD1A HD2A
CONECT      N'     3 C    CA'  HN'
CONECT      CA'    4 N'   CB' HA11 HA12
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  CL1
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL2
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL1    1 CG'
CONECT      CL2    1 CDB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB0    1 CB0
CONECT      HA0    1 CA0
CONECT     HN01    1 N0
CONECT     HN02    1 N0
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HE4    1 CE4
CONECT      HD4    1 CD4
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HN'    1 N'
CONECT     HA11    1 CA'
CONECT     HA12    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
END   
HET    176             61
HETNAM     176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX
HETNAM   2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE
FORMUL      176    C27 H27 Cl2 N3 O2

RESIDUE   177     68
CONECT      N0     3 CA0  H01  H02
CONECT      CA0    4 N0   CB0  C0   HA0
CONECT      CB0    4 CA0  CG1  CG2  HB0
CONECT      CG1    4 CB0  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE0 HD11 HD12
CONECT      CE0    4 CD1  CD2 HE01 HE02
CONECT      CD2    4 CE0  CG2 HD21 HD22
CONECT      CG2    4 CB0  CD2 HG21 HG22
CONECT      C0     3 CA0  O0   N
CONECT      O0     1 C0
CONECT      N      3 C0   CA   CD
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      N'     3 C    CA'  H'
CONECT      CA'    4 N'   CB' HA'1 HA'2
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  OL
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL     1 CDB
CONECT      OL     2 CG'  CF
CONECT      CF     4 OL   CH   HF1  HF2
CONECT      CH     3 CF   OH   N2
CONECT      OH     1 CH
CONECT      N2     3 CH   CM   HN2
CONECT      CM     4 N2   CN   HM1  HM2
CONECT      CN     4 CM   HN1 HN2A  HN3
CONECT      H01    1 N0
CONECT      H02    1 N0
CONECT      HA0    1 CA0
CONECT     HG11    1 CG1
CONECT     HD11    1 CD1
CONECT     HE01    1 CE0
CONECT     HD21    1 CD2
CONECT     HG21    1 CG2
CONECT      HB0    1 CB0
CONECT     HG12    1 CG1
CONECT     HG22    1 CG2
CONECT     HD12    1 CD1
CONECT     HD22    1 CD2
CONECT     HE02    1 CE0
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H'     1 N'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN2    1 N2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 CN
CONECT     HN2A    1 CN
CONECT      HN3    1 CN
END   
HET    177             68
HETNAM     177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI
HETNAM   2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
FORMUL      177    C24 H35 Cl1 N4 O4

RESIDUE   178     43
CONECT      O      2 C1   HO
CONECT      C1     3 O    C2   C6
CONECT      C2     3 C1   C2A  C3
CONECT      C2A    4 C2   C2B  C2G  H2A
CONECT      C2B    4 C2A H2B1 H2B2 H2B3
CONECT      C2G    4 C2A H2G1 H2G2 H2G3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      2 C4   C4'
CONECT      O'     2 C1'  HO'
CONECT      C1'    3 O'   C2'  C6'
CONECT      C2'    3 C1'  C2X  C3'
CONECT      C2X    4 C2'  C2Y  C2Z  H2X
CONECT      C2Y    4 C2X H2Y1 H2Y2 H2Y3
CONECT      C2Z    4 C2X H2Z1 H2Z2 H2Z3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 S    C3'  C5'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO     1 O
CONECT      H2A    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2G3    1 C2G
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO'    1 O'
CONECT      H2X    1 C2X
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT     H2Y3    1 C2Y
CONECT     H2Z1    1 C2Z
CONECT     H2Z2    1 C2Z
CONECT     H2Z3    1 C2Z
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    178             43
HETNAM     178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
FORMUL      178    C18 H22 O2 S1

RESIDUE   179     47
CONECT      C18    3 C17  C9   H18
CONECT      C17    3 C18  C16  C12
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  C11
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C18  C10  N2
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    179             47
HETNAM     179 N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyran
HETNAM   2 179 osylamine
FORMUL      179    C18 H20 N2 O7

RESIDUE   17A     67
CONECT      C41    3 C42  C40  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C41  C45  C37
CONECT      C37    3 C40  C38  C36
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C34  H39
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C39  C35  S32
CONECT      S32    4 C34  O33  O32  N31
CONECT      O33    1 S32
CONECT      O32    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    17A             67
HETNAM     17A (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENY
HETNAM   2 17A L-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORY
HETNAM   3 17A L]PROPANOIC ACID
FORMUL      17A    C26 H31 N2 O6 P1 S1

RESIDUE   17B     38
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C2     4 C3   O2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      N5     3 C5   C1  H1N3
CONECT      O6     2 C6   H6
CONECT      N1     3 C7  H1N1 H1N2
CONECT      C7     4 C8   N1  H7C1 H7C2
CONECT      C10    4 C9   N2  H101 H102
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      N2     2 C10  C1
CONECT      C1     3 C2   N5   N2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H1N3    1 N5
END   
HET    17B             38
HETNAM     17B (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymeth
HETNAM   2 17B yl)piperidine-3,4,5-triol
FORMUL      17B    C10 H21 N3 O4

RESIDUE   17C     30
CONECT      OAA    2 CAN HOAA
CONECT      OAB    2 CAO HOAB
CONECT      OAC    1 CAN
CONECT      OAD    1 CAO
CONECT      CAE    3 CAG  CAI  HAE
CONECT      CAF    3 CAH  CAJ  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAJ    3 CAF  CAQ  HAJ
CONECT      CAK    3 CAG  CAR  HAK
CONECT      CAL    3 CAH  CAS  HAL
CONECT      NAM    3 CAP  CAQ HNAM
CONECT      CAN    3 OAA  OAC  CAR
CONECT      CAO    3 OAB  OAD  CAS
CONECT      CAP    3 CAI  NAM  CAR
CONECT      CAQ    3 CAJ  NAM  CAS
CONECT      CAR    3 CAK  CAN  CAP
CONECT      CAS    3 CAL  CAO  CAQ
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAM    1 NAM
END   
HET    17C             30
HETNAM     17C 2,2'-iminodibenzoic acid
FORMUL      17C    C14 H11 N1 O4

RESIDUE   17D     28
CONECT      OAA    1 CAM
CONECT      OAB    2 CAM HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAG  CAJ  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAI    3 CAE  CAN  HAI
CONECT      CAJ    3 CAF  CAO  HAJ
CONECT      CAK    3 CAG  CAP  HAK
CONECT      CAL    4 CAN  CAO  HAL HALA
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAH  CAI  CAL
CONECT      CAO    3 CAJ  CAL  CAP
CONECT      CAP    3 CAK  CAM  CAO
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    17D             28
HETNAM     17D 2-benzylbenzoic acid
FORMUL      17D    C14 H12 O2

RESIDUE   17E     16
CONECT      N1     3 C2   C6   H8
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H4
CONECT      CM5    4 C5   H5   H6   H7
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H4     1 C6
CONECT      H5     1 CM5
CONECT      H6     1 CM5
CONECT      H7     1 CM5
CONECT      H8     1 N1
END   
HET    17E             16
HETSYN     17E 4-amino-5-methylpyrimidin-2(1H)-one
HETNAM     17E 5-methylcytosine
FORMUL      17E    C5 H7 N3 O1

RESIDUE   17F    132
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O6
CONECT      C2     4 C1   N1   C3   H2
CONECT      O2     2 P1   HO2
CONECT      C3     3 C2   O4   O5
CONECT      O3     2 C1   P1
CONECT      C4     4 C5   O6   H4   H4A
CONECT      O4     1 C3
CONECT      C5     4 C4   C6   O9   H5
CONECT      O5     2 C3   HO5
CONECT      C6     4 C5   O7   H6   H6A
CONECT      O6     2 P1   C4
CONECT      C7     3 O7   C8   O8
CONECT      O7     2 C6   C7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     1 C7
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C5   C17
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O10    1 C17
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C1X  H12 H12A
CONECT      C17    3 O9   O10  C18
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C1Y  H20 H20A
CONECT      C1X    4 C12  C2X  H29  H30
CONECT      C1Y    4 C20  C1Z  H31  H32
CONECT      C1Z    4 C1Y  C31  H33  H34
CONECT      C2X    4 C1X  C21  H35  H36
CONECT      C21    3 C2X  C22  H37
CONECT      C22    3 C21  C23  H38
CONECT      C23    4 C22  C24  H39  H40
CONECT      C24    4 C23  C25  H41  H42
CONECT      C25    4 C24  C26  H43  H44
CONECT      C26    4 C25  C27  H45  H46
CONECT      C27    4 C26  C28  H47  H48
CONECT      C28    4 C27  C29  H49  H50
CONECT      C29    4 C28  C30  H51  H52
CONECT      C30    4 C29  H53  H54  H55
CONECT      C31    4 C1Z  C32  H56  H57
CONECT      C32    4 C31  C33  H58  H59
CONECT      C33    3 C32  C34  H60
CONECT      C34    3 C33  C35  H61
CONECT      C35    4 C34  C36  H62  H63
CONECT      C36    4 C35  C37  H64  H65
CONECT      C37    4 C36  C38  H66  H67
CONECT      C38    4 C37  C39  H68  H69
CONECT      C39    4 C38  C40  H70  H71
CONECT      C40    4 C39  C41  H72  H73
CONECT      C41    4 C40  C42  H74  H75
CONECT      C42    4 C41  H76  H77  H78
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
xxCONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H29    1 C1X
CONECT      H30    1 C1X
CONECT      H31    1 C1Y
CONECT      H32    1 C1Y
CONECT      H33    1 C1Z
CONECT      H34    1 C1Z
CONECT      H35    1 C2X
CONECT      H36    1 C2X
CONECT      H37    1 C21
CONECT      H38    1 C22
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C25
CONECT      H44    1 C25
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C29
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C31
CONECT      H57    1 C31
CONECT      H58    1 C32
CONECT      H59    1 C32
CONECT      H60    1 C33
CONECT      H61    1 C34
CONECT      H62    1 C35
CONECT      H63    1 C35
CONECT      H64    1 C36
CONECT      H65    1 C36
CONECT      H66    1 C37
CONECT      H67    1 C37
CONECT      H68    1 C38
CONECT      H69    1 C38
CONECT      H70    1 C39
CONECT      H71    1 C39
CONECT      H72    1 C40
CONECT      H73    1 C40
CONECT      H74    1 C41
CONECT      H75    1 C41
CONECT      H76    1 C42
CONECT      H77    1 C42
CONECT      H78    1 C42
END   
HET    17F            132
HETSYN     17F 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
HETNAM     17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}ox
HETNAM   2 17F y)(hydroxy)phosphoryl]-L-serine
FORMUL      17F    C42 H78 N1 O10 P1

RESIDUE   17G     47
CONECT      O5     1 C27
CONECT      C27    3 O5   N8   C32
CONECT      N8     3 C27  C19  C23
CONECT      C19    3 N8   C21  C20
CONECT      C21    3 C19  C18  H1
CONECT      C18    3 C21  C15  H2
CONECT      C15    3 C18  C16  H3
CONECT      C20    3 C19  C16  H4
CONECT      C16    3 C15  C20  C24
CONECT      C24    4 C16  F3   F2   F1
CONECT      F3     1 C24
CONECT      F2     1 C24
CONECT      F1     1 C24
CONECT      C32    3 C27  C31  H5
CONECT      C31    3 C32  C26  H6
CONECT      C26    3 C31  C34  C23
CONECT      C34    3 C26  N9   H7
CONECT      N9     2 C34  C29
CONECT      C23    3 N8   C26  C25
CONECT      C25    3 C23  C30  C29
CONECT      C30    3 C25  C33  H8
CONECT      C33    3 C30  C36  C37
CONECT      C36    3 C33  C35  H9
CONECT      C35    3 C36  C29  H10
CONECT      C29    3 N9   C25  C35
CONECT      C37    3 C33  C39  C38
CONECT      C39    3 C37  N10  H11
CONECT      C38    3 C37  C40  H12
CONECT      C40    3 C38  C41  H13
CONECT      C41    3 C40  N10  N43
CONECT      N10    2 C39  C41
CONECT      N43    3 C41  H14  H15
CONECT      H1     1 C21
CONECT      H2     1 C18
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C32
CONECT      H6     1 C31
CONECT      H7     1 C34
CONECT      H8     1 C30
CONECT      H9     1 C36
CONECT      H10    1 C35
CONECT      H11    1 C39
CONECT      H12    1 C38
CONECT      H13    1 C40
CONECT      H14    1 N43
CONECT      H15    1 N43
END   
HET    17G             47
HETNAM     17G 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]be
HETNAM   2 17G nzo[h][1,6]naphthyridin-2(1H)-one
FORMUL      17G    C24 H15 F3 N4 O1

RESIDUE   17H     51
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     3 C3   C5   H4
CONECT      C7     4 C6   C8   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C9     3 C11  C8   C10
CONECT      C11    3 C9   C12  H11
CONECT      C1     4 C2   C10 H11A H12A
CONECT      C3     3 C2   C4   O3
CONECT      C5     3 C4   C6   C10
CONECT      C8     4 C7   C9   C14  H8
CONECT      C10    3 C9   C1   C5
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C18    4 C13  C22 H181 H182
CONECT      C22    4 C18 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C17  C21 H201 H202
CONECT      O3     1 C3
CONECT      O17    2 C17  H17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 O17
END   
HET    17H             51
HETNAM     17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-
HETNAM   2 17H 3-ONE
FORMUL      17H    C21 H28 O2

RESIDUE   17I     38
CONECT      C10    3 C03  C07  N11
CONECT      C12    3 N11  N13  O19
CONECT      C14    3 N13  N15  N18
CONECT      C16    4 N15  H1   H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  H7   H8
CONECT      C03    3 C10  C02  C04
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C10  C06  C08
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    4 C08  H14  H15  H16
CONECT      N11    3 C10  C12  H17
CONECT      N13    3 C12  C14  H18
CONECT      N15    3 C14  C16  H19
CONECT      N18    2 C14  H20
CONECT      O19    1 C12
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 N11
CONECT      H18    1 N13
CONECT      H19    1 N15
CONECT      H20    1 N18
END   
HET    17I             38
HETNAM     17I N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea
FORMUL      17I    C13 H20 N4 O1

RESIDUE   17J     44
CONECT      C2     3 O1   N10  N1
CONECT      O1     1 C2
CONECT      N10    3 C2   C15  C11
CONECT      C15    4 N10  C14  H2   H3
CONECT      C14    4 C15  N13  H4   H5
CONECT      N13    3 C14  C12  C16
CONECT      C12    4 N13  C11  H6   H7
CONECT      C11    4 N10  C12  H8   H9
CONECT      C16    3 N13  S20  N17
CONECT      S20    2 C16  N19
CONECT      N19    2 S20  C18
CONECT      C18    3 N19  N17  C21
CONECT      N17    2 C16  C18
CONECT      C21    3 C18  C26  C22
CONECT      C26    3 C21  C25  H10
CONECT      C25    3 C26  C24  H11
CONECT      C24    3 C25  C23  H12
CONECT      C23    3 C24  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C26
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      C3     3 N1   C4   C7
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C3   C1   H15
CONECT      C1     3 C4   C5   H16
CONECT      C5     3 C1   N2   H17
CONECT      N2     2 C5   C7
CONECT      C7     3 C3   N2   H18
CONECT      H1     1 N1
CONECT      H15    1 C4
CONECT      H16    1 C1
CONECT      H17    1 C5
CONECT      H18    1 C7
END   
HET    17J             44
HETNAM     17J 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)pipe
HETNAM   2 17J razine-1-carboxamide
FORMUL      17J    C18 H18 N6 O1 S1

RESIDUE   17K     54
CONECT      CAN    3 CAJ  CAY  H1
CONECT      CAJ    3 CAN  CAI  H2
CONECT      CAI    3 CAJ  CAK  H3
CONECT      CAK    3 CAI  CAO  H4
CONECT      CAO    3 CAK  CAY  H5
CONECT      CAY    3 CAN  CAO  CAS
CONECT      CAS    4 CAY  CAX  H6   H7
CONECT      CAX    3 CAS  OAD  OAV
CONECT      OAD    1 CAX
CONECT      OAV    2 CAX  CG1
CONECT      CG1    4 OAV  CB   H8   H9
CONECT      CB     4 CG1  SBE  CG2  CA
CONECT      SBE    3 CB   OAE  OAF
CONECT      OAE    1 SBE
CONECT      OAF    2 SBE  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      CA     4 CB   C    N    H15
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H16
CONECT      O      1 C
CONECT      N      3 CA   CBA  H17
CONECT      CBA    3 N    NBD  CAZ
CONECT      NBD    3 CBA  CAQ  CBB
CONECT      CAQ    3 NBD  CAM  H18
CONECT      CAM    3 CAQ  CAL  H19
CONECT      CAL    3 CAM  CAP  H20
CONECT      CAP    3 CAL  CBB  H21
CONECT      CBB    3 NBD  CAP  CAR
CONECT      CAR    3 CBB  CAZ  H22
CONECT      CAZ    3 CBA  CAR  CAH
CONECT      CAH    3 CAZ  OAB  H23
CONECT      OAB    1 CAH
CONECT      H1     1 CAN
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAO
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CG1
CONECT      H9     1 CG1
CONECT      H11    1 OAF
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 CA
CONECT      H16    1 OXT
CONECT      H17    1 N
CONECT      H18    1 CAQ
CONECT      H19    1 CAM
CONECT      H20    1 CAL
CONECT      H21    1 CAP
CONECT      H22    1 CAR
CONECT      H23    1 CAH
END   
HET    17K             54
HETSYN     17K penam sulfone SA1-204, open form
HETNAM     17K (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3
HETNAM   2 17K -sulfino-D-valine
FORMUL      17K    C22 H22 N2 O7 S1

RESIDUE   17L     66
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     4 C4   C6   C9   C19
CONECT      C6     3 C1   C5   O14
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  C21
CONECT      C11    3 C10  C12  O35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C9   C12  O20
CONECT      O14    1 C6
CONECT      C15    3 C1   C16  O17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      O17    1 C15
CONECT      O18    2 C2  HO18
CONECT      C19    4 C5   H19 H19A H19B
CONECT      O20    2 C13 HO20
CONECT      C21    3 C10  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      O35    2 C11  C36
CONECT      C36    4 O35  H36 H36A H36B
CONECT      O37    2 C27  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    4 C38  H39 H39A H39B
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO20    1 O20
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    17L             66
HETNAM     17L (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-
HETNAM   2 17L dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo
HETNAM   3 17L [b,d]furan-4-carboxamide
FORMUL      17L    C30 H27 N1 O8

RESIDUE   17M     43
CONECT      CAR    4 CAB HAR1 HAR2 HAR3
CONECT      CAB    4 CAR  CAP  CAD  CAA
CONECT      CAP    4 CAB  CAJ HAP1 HAP2
CONECT      CAJ    4 CAP  CAF HAJ1 HAJ2
CONECT      CAF    3 CAJ  CAG  CAE
CONECT      CAG    3 CAF  CAK  CAH
CONECT      CAK    3 CAG  CAN  HAK
CONECT      CAN    3 CAK  CAO  HAN
CONECT      CAO    3 CAN  OAT  CAL
CONECT      OAT    2 CAO  HAT
CONECT      CAL    3 CAO  CAH  HAL
CONECT      CAH    3 CAG  CAL  CAM
CONECT      CAM    3 CAH  CAI  HAM
CONECT      CAI    3 CAM  CAE  HAI
CONECT      CAE    3 CAF  CAI  CAD
CONECT      CAD    4 CAB  CAE  CAQ  HAD
CONECT      CAQ    4 CAD  CAC HAQ1 HAQ2
CONECT      CAC    4 CAQ  CAA HAC1 HAC2
CONECT      CAA    4 CAB  CAC  CAS  OAU
CONECT      CAS    4 CAA HAS1 HAS2 HAS3
CONECT      OAU    2 CAA  HAU
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAT    1 OAT
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAU    1 OAU
END   
HET    17M             43
HETNAM     17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
FORMUL      17M    C19 H22 O2

RESIDUE   17N     37
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAB    1 CAO
CONECT      OAC    1 CAY
CONECT      OAD    2 CAO HOAD
CONECT      OAE    2 CAY HOAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAP  CAR  HAI
CONECT      CAJ    3 CAS  CAU  HAJ
CONECT      CAK    4 OAM  OAN  HAK HAKA
CONECT      OAL    2 CAA  CAQ
CONECT      OAM    2 CAK  CAP
CONECT      OAN    2 CAK  CAT
CONECT      CAO    3 OAB  OAD  CAR
CONECT      CAP    3 CAI  OAM  CAT
CONECT      CAQ    3 CAG  OAL  CAU
CONECT      CAR    3 CAI  CAO  CAW
CONECT      CAS    3 CAJ  CAW  CAY
CONECT      CAT    3 OAN  CAP  CAX
CONECT      CAU    3 CAJ  CAQ  CAV
CONECT      CAV    3 CAH  CAU  CAX
CONECT      CAW    3 CAR  CAS  CAX
CONECT      CAX    3 CAT  CAV  CAW
CONECT      CAY    3 OAC  OAE  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    17N             37
HETNAM     17N 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic
HETNAM   2 17N  acid
FORMUL      17N    C18 H12 O7

RESIDUE   17O     31
CONECT      OAC    1 CAN
CONECT      CAN    3 OAC  OAB  CAP
CONECT      OAB    2 CAN  H1
CONECT      CAP    3 CAN  NAK  CAF
CONECT      NAK    3 CAP  CAE  H2
CONECT      CAE    3 NAK  CAO  H3
CONECT      CAF    3 CAP  SAM  H5
CONECT      SAM    2 CAF  CAS
CONECT      CAS    4 SAM  CAO  CAQ  H6
CONECT      CAO    3 CAE  CAS  CAD
CONECT      CAD    3 CAO  OAA  H8
CONECT      OAA    1 CAD
CONECT      CAQ    3 CAS  NAJ  CAG
CONECT      NAJ    2 CAQ  NAT
CONECT      NAT    3 NAJ  CAI  CAR
CONECT      CAI    4 NAT  SAL  H9   H13
CONECT      SAL    2 CAI  CAH
CONECT      CAH    4 SAL  CAR  H10  H11
CONECT      CAR    3 NAT  CAH  CAG
CONECT      CAG    3 CAQ  CAR  H12
CONECT      H1     1 OAB
CONECT      H2     1 NAK
CONECT      H5     1 CAF
CONECT      H6     1 CAS
CONECT      H8     1 CAD
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAG
CONECT      H13    1 CAI
CONECT      H3     1 CAE
END   
HET    17O             31
HETNAM     17O (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4
HETNAM   2 17O ,7-dihydro-1,4-thiazepine-3-carboxylic acid
FORMUL      17O    C12 H11 N3 O3 S2

RESIDUE   17P     53
CONECT      C      3 C1   C3   C8
CONECT      C1     3 C    N    C11
CONECT      N      3 C1   C2   HN
CONECT      C2     3 N    C3   C4
CONECT      C3     3 C    C2   C7
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 C3   N6   N13
CONECT      C8     3 C    C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C4   N20  O
CONECT      N13    3 C7   C14 HN13
CONECT      C14    4 N13  C15  C19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  H19 H19A
CONECT      N20    3 C12 HN20 HN2A
CONECT      O      1 C12
CONECT      C21    3 C10  C22  C25
CONECT      C22    3 C21  N23  H22
CONECT      N23    3 C22  N24  C26
CONECT      N24    2 N23  C25
CONECT      C25    3 C21  N24  H25
CONECT      C26    4 N23  H26 H26A H26B
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    17P             53
HETNAM     17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyr
HETNAM   2 17P ido[4,3-b]indole-4-carboxamide
FORMUL      17P    C22 H24 N6 O1

RESIDUE   17Q     60
CONECT      C15    4 N   H151 H152 H153
CONECT      N      3 C15  C14  C13
CONECT      C14    4 N   H141 H142 H143
CONECT      C13    4 N    C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  O   H91C H92C
CONECT      O      2 C9   C8
CONECT      C8     4 O    C16  C7   H8
CONECT      C16    4 C8   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C1  H191 H192
CONECT      C1     4 C19  C2  H11C H12C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C1   C3  H21C H22C
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
END   
HET    17Q             60
HETNAM     17Q 1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine
FORMUL      17Q    C19 H39 N1 O1

RESIDUE   17R     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N1   H3   H3A
CONECT      N1     3 C3   C4   C14
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C2   C5   S1
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C10  C12  N5
CONECT      C12    3 N3   N4   H12
CONECT      N4     2 C12  C13
CONECT      C13    3 N4   N5   H13
CONECT      N5     2 N3   C13
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  F4
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19  F1   F2   F3
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      F4     1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
END   
HET    17R             51
HETSYN     17R (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fl
HETSYN   2 17R uoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
HETNAM     17R (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-
HETNAM   2 17R {[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
FORMUL      17R    C20 H19 F4 N5 O2 S1

RESIDUE   17S     46
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      O7     2 C12  C15
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O7   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 O7   H15 H15A H15B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    17S             46
HETSYN     17S 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 17S icarbazone
HETNAM     17S N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carb
HETNAM   2 17S onothioyl)-beta-D-glucopyranosylamine
FORMUL      17S    C15 H21 N3 O6 S1

RESIDUE   17T     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      CL1    1 C12
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CL1  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    17T             42
HETSYN     17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo
HETSYN   2 17T nothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4-chloroph
HETSYN   3 17T enyl)methylidene]hydrazino}carbonothioyl)-D-glucosylami
HETSYN   4 17T ne; N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}c
HETSYN   5 17T arbonothioyl)-glucosylamine
HETNAM     17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo
HETNAM   2 17T nothioyl)-beta-D-glucopyranosylamine
FORMUL      17T    C14 H18 Cl1 N3 O5 S1

RESIDUE   17U     30
CONECT      N3     3 C11  H12  H2
CONECT      C11    4 N3   C16  C12  H13
CONECT      C16    4 C11  O6   C17  H14
CONECT      O6     2 C16  H15
CONECT      C17    3 C16  C23  C18
CONECT      C23    4 C17  H16  H17  H18
CONECT      C18    3 C17  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C15  C14  H23
CONECT      C15    4 C13  H24  H25  H26
CONECT      C14    4 C13  H27  H28  H29
CONECT      H12    1 N3
CONECT      H13    1 C11
CONECT      H14    1 C16
CONECT      H15    1 O6
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H2     1 N3
END   
HET    17U             30
HETNAM     17U (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol
FORMUL      17U    C9 H19 N1 O1

RESIDUE   17V     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      N4     3 C2   C5   N8
CONECT      C5     3 N4   N6   C9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H8
CONECT      N8     2 N4   C7
CONECT      C9     3 C5   C10  S13
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C22
CONECT      C12    3 C11  S13  C14
CONECT      S13    2 C9   C12
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H13  H14
CONECT      C22    4 C11  C21  H15  H16
CONECT      C23    3 C17  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 N25
CONECT      H18    1 N25
END   
HET    17V             43
HETNAM     17V 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydroth
HETNAM   2 17V ieno[3,2-d][1]benzoxepine-8-carboxamide
FORMUL      17V    C18 H18 N4 O2 S1

RESIDUE   17W     33
CONECT      C19    3 C18  C14  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C19  C15  O13
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11  H6   H7
CONECT      C11    4 C12  S10  H8   H9
CONECT      S10    2 C11  C8
CONECT      C8     3 S10  N9   N7
CONECT      N9     3 C8   C2   H10
CONECT      C2     3 N9   C3   C1
CONECT      N7     2 C8   C3
CONECT      C3     3 C2   N7   C4
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N9
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C1
END   
HET    17W             33
HETNAM     17W 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
FORMUL      17W    C15 H14 N2 O1 S1

RESIDUE   17X     90
CONECT      CAI    3 CAJ  CAH  H1
CONECT      CAJ    3 CAI  CAK  H2
CONECT      CAK    3 CAJ  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAH  H5
CONECT      CAH    3 CAI  CAM  CAG
CONECT      CAG    4 CAH  NAD  H6   H7
CONECT      NAD    3 CAG  CAC  CAB
CONECT      CAC    3 NAD  CAF  CAV
CONECT      CAF    3 CAC  CAE  H8
CONECT      CAE    3 CAF  CAX  H9
CONECT      CAX    3 CAE  CAW  H10
CONECT      CAW    3 CAX  CAV  H11
CONECT      CAV    3 CAC  CAW  NAY
CONECT      NAY    2 CAV  CAB
CONECT      CAB    3 NAD  NAY  NAA
CONECT      NAA    3 CAB  CAR  CAN
CONECT      CAR    4 NAA  CAQ  H12  H13
CONECT      CAQ    4 CAR  CAP  H14  H15
CONECT      CAN    4 NAA  CAO  H16  H17
CONECT      CAO    4 CAN  CAP  H18  H19
CONECT      CAP    4 CAQ  CAO  CAS  H20
CONECT      CAS    3 CAP  OAT  OAU
CONECT      OAT    1 CAS
CONECT      OAU    2 CAS  CBP
CONECT      CBP    4 OAU  CBO  H21  H22
CONECT      CBO    4 CBP  CBQ  NBH  H23
CONECT      CBQ    4 CBO  CBR  CBU  H24
CONECT      CBR    4 CBQ  CBS  H25  H26
CONECT      CBS    4 CBR  NBV  H27  H28
CONECT      NBV    3 CBS  CBT  H29
CONECT      CBT    4 NBV  CBU  H31  H32
CONECT      CBU    4 CBQ  CBT  H33  H34
CONECT      NBH    3 CBO  CBD  CBG
CONECT      CBD    3 NBH  CBE  CBC
CONECT      CBE    3 CBD  CAZ  H35
CONECT      CAZ    3 CBE  CBA  H36
CONECT      CBA    3 CAZ  CBB  H37
CONECT      CBB    3 CBA  CBC  H38
CONECT      CBC    3 CBD  CBB  NBF
CONECT      NBF    2 CBC  CBG
CONECT      CBG    3 NBH  NBF  CBI
CONECT      CBI    3 CBG  CBJ  CBN
CONECT      CBJ    3 CBI  CBK  H39
CONECT      CBK    3 CBJ  CBL  H40
CONECT      CBL    3 CBK  CBM  H41
CONECT      CBM    3 CBL  CBN  H42
CONECT      CBN    3 CBI  CBM  H43
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CAE
CONECT      H10    1 CAX
CONECT      H11    1 CAW
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CBP
CONECT      H22    1 CBP
CONECT      H23    1 CBO
CONECT      H24    1 CBQ
CONECT      H25    1 CBR
CONECT      H26    1 CBR
CONECT      H27    1 CBS
CONECT      H28    1 CBS
CONECT      H29    1 NBV
CONECT      H31    1 CBT
CONECT      H32    1 CBT
CONECT      H33    1 CBU
CONECT      H34    1 CBU
CONECT      H35    1 CBE
CONECT      H36    1 CAZ
CONECT      H37    1 CBA
CONECT      H38    1 CBB
CONECT      H39    1 CBJ
CONECT      H40    1 CBK
CONECT      H41    1 CBL
CONECT      H42    1 CBM
CONECT      H43    1 CBN
END   
HET    17X             90
HETNAM     17X (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-y
HETNAM   2 17X l)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-c
HETNAM   3 17X arboxylate
FORMUL      17X    C40 H42 N6 O2

RESIDUE   17Y     17
CONECT      OAA    2 CAF  H1
CONECT      CAF    4 OAA  CAD  CAG  H2
CONECT      CAD    4 CAF  CAC  H3   H4
CONECT      CAC    4 CAD  CAE  H5   H6
CONECT      CAE    4 CAC  CAG  H7   H8
CONECT      CAG    4 CAF  CAE  OAB  H9
CONECT      OAB    2 CAG  H10
CONECT      H1     1 OAA
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 OAB
END   
HET    17Y             17
HETNAM     17Y (1R,2S)-cyclopentane-1,2-diol
FORMUL      17Y    C5 H10 O2

RESIDUE   17Z     23
CONECT      C8     3 C13  C9   H1
CONECT      C13    3 C8   O20  C12
CONECT      O20    2 C13  H2
CONECT      C12    3 C13  C17  C11
CONECT      C17    3 C12  C16  H3
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C15  C11  H6
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C11  O19  C9
CONECT      O19    2 C10  H7
CONECT      C9     3 C8   C10  C18
CONECT      C18    4 C9   H8   H9   H10
CONECT      H1     1 C8
CONECT      H2     1 O20
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 O19
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
END   
HET    17Z             23
HETSYN     17Z Menadione, bound form
HETNAM     17Z 2-methylnaphthalene-1,4-diol
FORMUL      17Z    C11 H10 O2

RESIDUE   180     60
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     3 N1   O3   C5
CONECT      O3     1 C4
CONECT      C5     3 C4   C6   S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S1
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C14  C15  HN2
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      S1     2 C9   C17
CONECT      C17    3 C7   S1   S2
CONECT      S2     2 C5   C17
CONECT      N3     3 C2   S3   HN3
CONECT      S3     4 N3   O4   O5   C18
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      C18    3 S3   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N4   H21
CONECT      N4     2 C21  C22
CONECT      C22    3 C18  N4   H22
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    180             60
HETSYN     180 MERCK L739758
HETNAM     180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-
HETNAM   2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-
HETNAM   3 180 PROPIONIC ACID
FORMUL      180    C22 H26 N4 O5 S3

RESIDUE   181     34
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAN HAK1 HAK2
CONECT      OAN    2 CAK  CAL
CONECT      CAL    4 OAN  NAT HAL1 HAL2
CONECT      NAT    3 CAL  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAR  HAM
CONECT      CAR    3 NAM  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  SAO
CONECT      SAO    2 CAQ  CAP
CONECT      CAP    3 SAO  CAH  CAG
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAG    3 CAP  CAE  HAG
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    181             34
HETNAM     181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,
HETNAM   2 181 4(1H,3H)-DIONE
FORMUL      181    C13 H14 N2 O4 S1

RESIDUE   182     34
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAN HAK1 HAK2
CONECT      OAN    2 CAK  CAL
CONECT      CAL    4 OAN  NAT HAL1 HAL2
CONECT      NAT    3 CAL  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAR  HAM
CONECT      CAR    3 NAM  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  SE
CONECT      SE     2 CAQ  CAP
CONECT      CAP    3 SE   CAH  CAG
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAG    3 CAP  CAE  HAG
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    182             34
HETNAM     182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE
HETNAM   2 182 -2,4(1H,3H)-DIONE
FORMUL      182    C13 H14 N2 O4 Se1

RESIDUE   183     50
CONECT      OAC    2 CAN  HAC
CONECT      CAN    4 OAC  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAR
CONECT      CAR    4 OAT  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBB  CAY
CONECT      CBB    3 NBC  OAB  NAS
CONECT      OAB    1 CBB
CONECT      NAS    3 CBB  CBA  HAS
CONECT      CBA    3 NAS  OAA  CAZ
CONECT      OAA    1 CBA
CONECT      CAY    3 NBC  CAZ  HAY
CONECT      CAZ    3 CBA  CAY  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CAK  CAM
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAX    3 CAL  CAM  OAU
CONECT      OAU    2 CAX  CAP
CONECT      CAP    4 OAU  CAV HAP1 HAP2
CONECT      CAV    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      HAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 NAS
CONECT      HAY    1 CAY
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
END   
HET    183             50
HETNAM     183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI
HETNAM   2 183 MIDINE-2,4(1H,3H)-DIONE
FORMUL      183    C21 H22 N2 O5

RESIDUE   184     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    4 C7   C13  O3   H12
CONECT      O3     2 C12  HO3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H12    1 C12
CONECT      HO3    1 O3
END   
HET    184             57
HETSYN     184 BMS184394
HETNAM     184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      184    C26 H28 O3

RESIDUE   185     45
CONECT      C1     3 O17  C2   C6
CONECT      O17    2 C1   C13
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C6'
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C13    3 O17  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N5   N16
CONECT      N5     3 C11  C21  HN5
CONECT      N16    2 C11  C15
CONECT      C15    3 N16  C18  C14
CONECT      C18    4 C15  O18 H181 H182
CONECT      C14    3 C13  C15  BR
CONECT      C21    3 N5   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    2 C24  N27
CONECT      N27    1 C27
CONECT      C4'    2 C4   N4'
CONECT      N4'    1 C4'
CONECT      O18    2 C18  H18
CONECT      BR     1 C14
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H18    1 O18
END   
HET    185             45
HETNAM     185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME
HETNAM   2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
FORMUL      185    C21 H16 Br1 N5 O2

RESIDUE   186     54
CONECT      O34    1 C18
CONECT      C18    3 O34  O26  N17
CONECT      O26    2 C18  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      N17    3 C18  C13  H17
CONECT      C13    4 N17  C16  C12  H13
CONECT      C16    4 C13  C20 H161 H162
CONECT      C20    3 C16  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      C12    3 C13  O19  N11
CONECT      O19    1 C12
CONECT      N11    3 C12  C8   H11
CONECT      C8     4 N11  C14  C7   H8
CONECT      C14    4 C8  H141 H142 H143
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O10  C4
CONECT      O10    1 C5
CONECT      C4     3 C5   O9   H4
CONECT      O9     1 C4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H11    1 N11
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
END   
HET    186             54
HETNAM     186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E
HETNAM   2 186 THYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      186    C23 H24 N2 O5

RESIDUE   187     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C20
CONECT      C20    3 C6   N3   N4
CONECT      N3     2 C20  HN3
CONECT      N4     3 C20 HN41 HN42
CONECT      N1     3 C4   N6   C13
CONECT      N6     2 N1   C10
CONECT      N5     3 C7   C8   HN5
CONECT      C7     3 N5   C44  C22
CONECT      C44    3 C7   C14  F4
CONECT      C14    3 C44  C16  H14
CONECT      C16    3 C14  N7   C18
CONECT      N7     3 C16  C9   C15
CONECT      C18    3 C16  C22  H18
CONECT      C22    3 C7   C18  H22
CONECT      C9     3 N7   C23  C27
CONECT      C15    3 N7   N2   H15
CONECT      C23    3 C9   N2   C17
CONECT      N2     2 C15  C23
CONECT      C13    3 N1   C12  C8
CONECT      C12    3 C13  C10  H12
CONECT      C8     3 N5   C13  O3
CONECT      C10    3 N6   C12  C11
CONECT      O3     1 C8
CONECT      C11    4 C10  F1   F3   F2
CONECT      F1     1 C11
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      C17    3 C23  C21  H17
CONECT      C21    3 C17  C25  H21
CONECT      C25    3 C21  C27  H25
CONECT      C27    3 C9   C25  H27
CONECT      F4     1 C44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    187             54
HETNAM     187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-
HETNAM   2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5
HETNAM   3 187 -CARBOXAMIDE
FORMUL      187    C25 H17 F4 N7 O1

RESIDUE   188     36
CONECT      S1     2 C12  C13
CONECT      S2     2 C15  C16
CONECT      O1     2 C1   FE3
CONECT      N1     3 C12  C14  FE3
CONECT      N2     4 C15  C17  C18  FE3
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 S1   N1   C6
CONECT      C13    4 S1   C14 H131 H132
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 S2   N2   C14  H15
CONECT      C16    4 S2   C17 H161 H162
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2  H181 H182 H183
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  FE3
CONECT      FE3    4 O1   N1   N2   O21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    188             36
HETNAM     188 PYOCHELIN FE(III)
FORMUL      188    C14 H14 Fe1 N2 O3 S2

RESIDUE   189     84
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   S10  C3
CONECT      S10    4 C4   O15  O14  N13
CONECT      O15    1 S10
CONECT      O14    1 S10
CONECT      N13    3 S10  C20  C19
CONECT      C20    4 N13  C21 H201 H202
CONECT      C21    4 C20  C25  C22  H21
CONECT      C25    4 C21  C26  C24  H25
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C35  C28
CONECT      C35    3 N27  O46  C36
CONECT      O46    1 C35
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C43  C39
CONECT      C43    3 C38  C45  C42
CONECT      C45    4 C43 H451 H452 H453
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C38  C40  C44
CONECT      C44    4 C39 H441 H442 H443
CONECT      C24    4 C25  N23 H241 H242
CONECT      N23    3 C24  C22  H23
CONECT      C22    4 C21  N23 H221 H222
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 C16  C19  C18  H17
CONECT      C19    4 N13  C17 H191 H192
CONECT      C18    4 C17 H181 H182 H183
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  C34  C30
CONECT      C34    3 C29  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C29  C31  H30
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 N23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
END   
HET    189             84
HETNAM     189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT
HETNAM   2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A
HETNAM   3 189 CETAMIDE
FORMUL      189    C33 H43 N3 O4 S1

RESIDUE   18A     43
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     3 C2   O4   N5
CONECT      C4     3 C5   C13  C17
CONECT      O4     1 C3
CONECT      C5     3 C4   C14  H3
CONECT      C6     3 C7   N5   C11
CONECT      C7     3 C6   C8   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C8     3 C7   C9   H8
CONECT      N5     3 C3   C6   H9
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C4   C12  H13
CONECT      C14    3 C5   C15  C21
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C4   C16  H14
CONECT      O18    2 C15  H15
CONECT      C19    4 C16  H16  H17  H18
CONECT      C21    4 C14  H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C8
CONECT      H9     1 N5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C17
CONECT      H15    1 O18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
END   
HET    18A             43
HETSYN     18A (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionam
HETSYN   2 18A ide, bound form
HETNAM     18A N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny
HETNAM   2 18A l}propanamide
FORMUL      18A    C19 H21 N1 O2

RESIDUE   18B     79
CONECT      NA     3 C1A  C4A  HNA
CONECT      NB     3 C1B  C4B  HNB
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HNC
CONECT      OC     1 C1C
CONECT      ND     2 C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 CGA HO1A
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   OC   C2C
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CGD HO2D
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   OB   C3B
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    4 C3B  CBB  HAB HABA
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    4 CAB  HBB HBBA HBBB
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      HNA    1 NA
CONECT      HNB    1 NB
CONECT      HNC    1 NC
CONECT     HO1A    1 O1A
CONECT     HO2D    1 O2D
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    18B             79
HETSYN     18B 181,182-dihydrobiliverdin
HETNAM     18B 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy
HETNAM   2 18B l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid
HETNAM   3 18B ene]methy l]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-yl
HETNAM   4 18B idene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      18B    C33 H36 N4 O6

RESIDUE   18C    111
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    18C            111
HETSYN     18C C18-CERAMIDE; N-STEAROYL-D-ERYTHRO-SPHINGOSINE; (2S,3R,
HETSYN   2 18C 4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2
HETSYN   3 18C -STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     18C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE
FORMUL      18C    C36 H71 N O3

RESIDUE   18D     43
CONECT      C1     3 C2   O1B  O1A
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10  C22 H111 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      C22    4 C11 H221 H222 H223
CONECT      O10    1 C10
CONECT      HO2    1 O2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO7    1 O7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HO1B    1 O1B
END   
HET    18D             43
HETSYN     18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galact
HETSYN   2 18D o-non-2-ulosonic acid; 3,5-dideoxy-5-(propanoylamino)-D
HETSYN   3 18D -glycero-D-galacto-non-2-ulosonic acid; 3,5-dideoxy-5-(
HETSYN   4 18D propanoylamino)-D-glycero-galacto-non-2-ulosonic acid
HETNAM     18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galact
HETNAM   2 18D o-non-2-ulopyranosonic acid
FORMUL      18D    C12 H21 N1 O9

RESIDUE   18E     31
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C7   C12 HN11
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 C8   C12  C18
CONECT      C14    3 C12  C15  C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    3 C14  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17 CL18
CONECT     CL18    1 C18
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     HN11    1 N11
END   
HET    18E             31
HETNAM     18E 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
FORMUL      18E    C16 H11 Cl1 N2 O1

RESIDUE   18F     38
CONECT      CAR    3 CAS  CAQ  H1
CONECT      CAS    3 CAR  CAT  H2
CONECT      CAT    3 CAS  CAU  H3
CONECT      CAU    3 CAT  CAV  H4
CONECT      CAV    3 CAU  CAQ  H5
CONECT      CAQ    3 CAR  CAV  CAP
CONECT      CAP    4 CAQ  NAE  H6   H7
CONECT      NAE    3 CAP  CAD  CAA
CONECT      CAD    3 NAE  CAI  CAC
CONECT      CAI    3 CAD  CAH  H8
CONECT      CAH    3 CAI  CAG  H9
CONECT      CAG    3 CAH  CAF  H10
CONECT      CAF    3 CAG  CAC  H11
CONECT      CAC    3 CAD  CAF  NAB
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 NAE  NAB  CAJ
CONECT      CAJ    3 CAA  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H12
CONECT      CAL    3 CAK  CAM  H13
CONECT      CAM    3 CAL  CAN  H14
CONECT      CAN    3 CAM  CAO  H15
CONECT      CAO    3 CAJ  CAN  H16
CONECT      H1     1 CAR
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAU
CONECT      H5     1 CAV
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAI
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAO
END   
HET    18F             38
HETNAM     18F 1-benzyl-2-phenyl-1H-benzimidazole
FORMUL      18F    C20 H16 N2

RESIDUE   18G     53
CONECT      N2     3 C14  H1   H2
CONECT      C14    3 N2   N1   N3
CONECT      N1     2 C14  C13
CONECT      C13    3 N1   N    C12
CONECT      N      3 C13  H3   H4
CONECT      N3     2 C14  C15
CONECT      C15    3 N3   C16  C12
CONECT      C16    4 C15  H5   H6   H7
CONECT      C12    3 C13  C15  C11
CONECT      C11    2 C12  C10
CONECT      C10    2 C11  C8
CONECT      C8     4 C10  C9   C7   H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      C7     3 C8   C1   C6
CONECT      C1     3 C7   O    C2
CONECT      O      2 C1   C
CONECT      C      4 O    H12  H13  H14
CONECT      C6     3 C7   C4   H15
CONECT      C4     3 C6   O1   C3
CONECT      O1     2 C4   C5
CONECT      C5     4 O1   H16  H17  H18
CONECT      C3     3 C4   C2   C17
CONECT      C2     3 C1   C3   H19
CONECT      C17    3 C3   C22  C18
CONECT      C22    3 C17  C21  H20
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H22
CONECT      C19    3 C20  C18  H23
CONECT      C18    3 C17  C19  H24
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C2
CONECT      H20    1 C22
CONECT      H21    1 C21
CONECT      H22    1 C20
CONECT      H23    1 C19
CONECT      H24    1 C18
END   
HET    18G             53
HETSYN     18G 5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6-
HETSYN   2 18G methylpyrimidine-2,4-diamine
HETNAM     18G 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-met
HETNAM   2 18G hylpyrimidine-2,4-diamine
FORMUL      18G    C23 H24 N4 O2

RESIDUE   18H     49
CONECT      CAB    4 C6   H1   H2   H3
CONECT      C6     3 CAB  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAD  N3
CONECT      NAD    3 C2   H4   H5
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAE  C5
CONECT      NAE    3 C4   H6   H7
CONECT      C5     3 C6   C4   CAF
CONECT      CAF    2 C5   CAG
CONECT      CAG    2 CAF  CBA
CONECT      CBA    4 CAG  CAC  CAZ  H8
CONECT      CAC    4 CBA  H9   H10  H11
CONECT      CAZ    3 CBA  CAY  CAN
CONECT      CAY    3 CAZ  CAO  OAR
CONECT      CAO    3 CAY  CAW  H12
CONECT      OAR    2 CAY  CAA
CONECT      CAA    4 OAR  H13  H14  H15
CONECT      CAN    3 CAZ  CAM  H16
CONECT      CAM    3 CAN  CAW  H17
CONECT      CAW    3 CAO  CAM  CAV
CONECT      CAV    3 CAW  CAK  CAL
CONECT      CAK    3 CAV  CAI  H18
CONECT      CAI    3 CAK  CAH  H19
CONECT      CAH    3 CAI  CAJ  H20
CONECT      CAJ    3 CAH  CAL  H21
CONECT      CAL    3 CAV  CAJ  H22
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 NAD
CONECT      H5     1 NAD
CONECT      H6     1 NAE
CONECT      H7     1 NAE
CONECT      H8     1 CBA
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAO
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAN
CONECT      H17    1 CAM
CONECT      H18    1 CAK
CONECT      H19    1 CAI
CONECT      H20    1 CAH
CONECT      H21    1 CAJ
CONECT      H22    1 CAL
END   
HET    18H             49
HETSYN     18H 5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth
HETSYN   2 18H ylpyrimidine-2,4-diamine
HETNAM     18H 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylp
HETNAM   2 18H yrimidine-2,4-diamine
FORMUL      18H    C22 H22 N4 O1

RESIDUE   18I     59
CONECT      C1     3 C2   C5   H1
CONECT      F1     1 C17
CONECT      N1     2 C2   C3
CONECT      O1     1 C8
CONECT      C2     3 C1   N1   H2
CONECT      F2     1 C20
CONECT      N2     3 C5   C6   HN2
CONECT      O2     1 C6
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C7   C8   HN3
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C23  C24  HN4
CONECT      C5     3 C1   N2   C4
CONECT      C6     3 N2   O2   C7
CONECT      C7     4 N3   C6   C21  H7
CONECT      C8     3 O1   N3   C9
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 F1   C16  C18
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 F2   C9   C19
CONECT      C21    4 C7   C22  H21 H21A
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 N4   C22  H23
CONECT      C24    3 N4   C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C24  C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    18I             59
HETNAM     18I 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridi
HETNAM   2 18I n-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
FORMUL      18I    C29 H22 F2 N4 O2

RESIDUE   18J     44
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   H3   H4   H5
CONECT      C25    4 C24  H6   H7   H8
CONECT      C24    4 C25  S21  H9   H10
CONECT      S21    4 C24  O23  O22  N20
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      N20    3 S21  C17  H11
CONECT      C17    3 N20  C18  C16
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C14  H13
CONECT      C14    3 C19  C15  C12
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C17  C15  H15
CONECT      C12    3 C14  C11  H16
CONECT      C11    3 C5   C12  H17
CONECT      O1     2 C2   H18
CONECT      C10    4 C3   H19  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 N20
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 O1
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
END   
HET    18J             44
HETSYN     18J (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMID
HETSYN   2 18J E, bound form
HETNAM     18J N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny
HETNAM   2 18J l}ethanesulfonamide
FORMUL      18J    C18 H21 N1 O3 S1

RESIDUE   18K     41
CONECT      S      2 C3   C4
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C3
CONECT      C2     3 C1   N1   C4
CONECT      N2     3 C3   HN2 HN2A
CONECT      C3     3 S    N1   N2
CONECT      N3     2 C7   C8
CONECT      C4     3 S    C2   C5
CONECT      N4     3 C8   C9   HN4
CONECT      C5     3 C4   C6   N6
CONECT      N5     3 C12  C13  C14
CONECT      C6     3 C5   C7   H6
CONECT      N6     2 C5   C8
CONECT      C7     3 N3   C6   H7
CONECT      C8     3 N3   N4   N6
CONECT      C9     3 N4   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N5   C11  C15
CONECT      C13    4 N5   H13 H13A H13B
CONECT      C14    4 N5   H14 H14A H14B
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C9   C15  H16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    18K             41
HETNAM     18K N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl
HETNAM   2 18K ]-N,N-dimethylbenzene-1,4-diamine
FORMUL      18K    C16 H18 N6 S1

RESIDUE   18L     68
CONECT      C1     4 C2   O4   H1   H1A
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O2   O3   O4
CONECT      C2     4 C1   C3   O5   H2
CONECT      O2     1 P1
CONECT      C3     4 C2   O6   H3   H3A
CONECT      O3     2 P1   HO3
CONECT      C4     3 C5   O6   O7
CONECT      O4     2 C1   P1
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 C2   HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 C3   C4
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     1 C4
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
xxCONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    18L             68
HETSYN     18L D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate
HETNAM     18L (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca
HETNAM   2 18L -9,12-dienoate
FORMUL      18L    C21 H39 O7 P1

RESIDUE   18M     46
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N9   C5   N3
CONECT      P1     4 O3'  O11  O12  O13
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      CM2    4 O2'  HM2 HM2A HM2B
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
xxCONECT     HO11    1 O11
xxCONECT     HO13    1 O13
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    18M             46
HETNAM     18M 2'-O-methylguanosine 3',5'-bis(dihydrogen phosphate)
FORMUL      18M    C11 H17 N5 O11 P2

RESIDUE   18N     22
CONECT      CAO    3 CAM  CAL  CAN
CONECT      CAM    3 CAO  CAG  CAJ
CONECT      CAG    3 CAM  CAC  HAG
CONECT      CAC    3 CAG  CAE  HAC
CONECT      CAE    3 CAC  CAL  HAE
CONECT      CAL    3 CAO  CAE  CAF
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAN    3 CAO  CAH  CAK
CONECT      CAK    3 CAN  OAB  NAI
CONECT      OAB    1 CAK
CONECT      NAI    3 CAK  CAJ HNAI
CONECT      CAJ    3 CAM  NAI  OAA
CONECT      OAA    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HNAI    1 NAI
END   
HET    18N             22
HETSYN     18N 1,8-NAPHTHALIMIDE
HETNAM     18N 1H-benzo[de]isoquinoline-1,3(2H)-dione
FORMUL      18N    C12 H7 N1 O2

RESIDUE   18O     44
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      N4     3 O7   O8   C12
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      O7     1 N4
CONECT      C8     3 N3   C9   H8
CONECT      O8     1 N4
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N4   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    18O             44
HETSYN     18O 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 18O arbazone; N-({(2E)-2-[(4-nitrophenyl)methylidene]hydraz
HETSYN   3 18O ino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4
HETSYN   4 18O -nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glu
HETSYN   5 18O cosylamine; N-({(2E)-2-[(4-nitrophenyl)methylidene]hydr
HETSYN   6 18O azino}carbonothioyl)-glucosylamine
HETNAM     18O N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbon
HETNAM   2 18O othioyl)-beta-D-glucopyranosylamine
FORMUL      18O    C14 H18 N4 O7 S1

RESIDUE   18P     44
CONECT      C      3 N    C17  H
CONECT      N      2 C    C14
CONECT      O      1 C13
CONECT      CL     1 C17
CONECT      C01    4 N01  H01 H01A H01B
CONECT      N01    3 C01  C02  C06
CONECT      O01    1 C06
CONECT      C02    4 N01  C03  H02 H02A
CONECT      N02    3 C03 HN02 HN0A
CONECT      C03    3 C02  N02  N03
CONECT      N03    2 C03  C04
CONECT      C04    4 N03  C05  C06  C07
CONECT      N04    3 C11  C13 HN04
CONECT      C05    4 C04  H05 H05A H05B
CONECT      C06    3 N01  O01  C04
CONECT      C07    3 C04  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 N04  C10  C12
CONECT      C12    3 C07  C11  H12
CONECT      C13    3 O    N04  C14
CONECT      C14    3 N    C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C    CL   C16
CONECT      H      1 C
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN04    1 N04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    18P             44
HETNAM     18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydr
HETNAM   2 18P opyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
FORMUL      18P    C18 H18 Cl1 N5 O2

RESIDUE   18Q     47
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    3 C5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  S26  C29
CONECT      S26    2 C25  C27
CONECT      C27    3 S26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    18Q             47
HETNAM     18Q 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(
HETNAM   2 18Q dihydrogen phosphate)
FORMUL      18Q    C15 H18 N3 O9 P1 S1

RESIDUE   18R     72
CONECT      C1     3 N1   O1   C15
CONECT      N1     3 C1   C25  H1
CONECT      O1     1 C1
CONECT      N2     3 C2   C6   C7
CONECT      C2     3 N2   O2   C19
CONECT      O2     1 C2
CONECT      C3     4 C4   C7   N5   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 N2   C5   H7   H8
CONECT      C7     4 N2   C3   H9   H10
CONECT      N3     2 C8   C9
CONECT      C8     3 N3   N4   H11
CONECT      N4     2 C8   C12
CONECT      C9     3 N3   C11  N7
CONECT      N5     3 C3   N6   C12
CONECT      N6     2 N5   C10
CONECT      C10    3 N6   C11  C13
CONECT      C11    3 C9   C10  C12
CONECT      C12    3 N4   N5   C11
CONECT      N7     3 C9   H12  H13
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C1   C14  C16
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  H17
CONECT      C19    3 C2   C20  H18
CONECT      C20    3 C19  H19  H20
CONECT      C21    3 C22  C23  C24
CONECT      C22    3 C21  C25  H21
CONECT      C23    3 C21  C26  H22
CONECT      C24    4 C21  C27  C28  C29
CONECT      C25    3 N1   C22  C30
CONECT      C26    3 C23  C30  H23
CONECT      C27    4 C24  H24  H25  H26
CONECT      C28    4 C24  H27  H28  H29
CONECT      C29    4 C24  H30  H31  H32
CONECT      C30    3 C25  C26  H33
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
END   
HET    18R             72
HETNAM     18R 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazol
HETNAM   2 18R o[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
FORMUL      18R    C30 H33 N7 O2

RESIDUE   18S     45
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C12  H15 H15A H15B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    18S             45
HETSYN     18S 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi
HETSYN   2 18S carbazone
HETNAM     18S N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbo
HETNAM   2 18S nothioyl)-beta-D-glucopyranosylamine
FORMUL      18S    C15 H21 N3 O5 S1

RESIDUE   18T     61
CONECT      C2     4 C3   O2   C1   H1
CONECT      C3     4 C2   O3   C4   H2
CONECT      C5     4 C6   C4   O5   H3
CONECT      C6     4 C5   H4   H5   H6
CONECT      O1     2 P2   C1
CONECT      O2     2 C2   H7
CONECT      O41    1 C41
CONECT      C41    3 O41  C51  N31
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H8   H9   H10
CONECT      C61    3 C51  N11  H11
CONECT      N31    3 C41  C21  H12
CONECT      C21    3 N31  O21  N11
CONECT      O21    1 C21
CONECT      N11    3 C61  C21  C1,
CONECT      C1,    4 N11  O4,  C2,  H13
CONECT      O4,    2 C1,  C4,
CONECT      C2,    4 C1,  C3,  H14  H15
CONECT      C3,    4 C2,  O3,  C4,  H16
CONECT      O3,    2 C3,  H17
CONECT      C4,    4 O4,  C3,  C5,  H18
CONECT      C5,    4 C4,  O5,  H19  H20
CONECT      O5,    2 C5,  P
CONECT      P      4 O5,  O1P  O2P  OPP
CONECT      O1P    2 P    H21
CONECT      O2P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 O1   OPP  O3P  O4P
CONECT      O3P    2 P2   H22
CONECT      O4P    1 P2
CONECT      C1     4 C2   O1   O5   H23
CONECT      O3     2 C3   H24
CONECT      C4     4 C3   C5   O4   H25
CONECT      O4     2 C4   H26
CONECT      O5     2 C5   C1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 O2
CONECT      H8     1 C5A
CONECT      H9     1 C5A
CONECT      H10    1 C5A
CONECT      H11    1 C61
CONECT      H12    1 N31
CONECT      H13    1 C1,
CONECT      H14    1 C2,
CONECT      H15    1 C2,
CONECT      H16    1 C3,
CONECT      H17    1 O3,
CONECT      H18    1 C4,
CONECT      H19    1 C5,
CONECT      H20    1 C5,
xxCONECT      H21    1 O1P
xxCONECT      H22    1 O3P
CONECT      H23    1 C1
CONECT      H24    1 O3
CONECT      H25    1 C4
CONECT      H26    1 O4
END   
HET    18T             61
HETSYN     18T dTDP-6-deoxy-d-allose
HETNAM     18T [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro
HETNAM   2 18T pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4
HETNAM   3 18T S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2
HETNAM   4 18T -yl dihydrogen diphosphate
FORMUL      18T    C16 H26 N2 O15 P2

RESIDUE   18U     33
CONECT      C4     3 C6   C3   H1
CONECT      C6     3 C4   C8   H2
CONECT      C8     3 C6   C9   C7
CONECT      C9     3 C8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   H3
CONECT      C7     3 C8   C5   H4
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C4   C5   C2
CONECT      C2     4 C3   N1   H6   H7
CONECT      N1     3 C2   S13  H8
CONECT      S13    4 N1   O16  O17  C15
CONECT      O16    1 S13
CONECT      O17    1 S13
CONECT      C15    3 S13  C19  C18
CONECT      C19    3 C15  C22  H9
CONECT      C22    3 C19  S20  H10
CONECT      S20    2 C22  C18
CONECT      C18    3 C15  S20  C21
CONECT      C21    3 C18  O24  O23
CONECT      O24    2 C21  H11
CONECT      O23    1 C21
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 O11
CONECT      H4     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N1
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 O24
END   
HET    18U             33
HETNAM     18U 3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic ac
HETNAM   2 18U id
FORMUL      18U    C13 H11 N1 O6 S2

RESIDUE   18V     54
CONECT      FAE    1 CAK
CONECT      CAK    4 FAE  CAL  H1   H2
CONECT      CAL    4 CAK  OAS  H3   H4
CONECT      OAS    2 CAL  CBA
CONECT      CBA    3 OAS  CAI  CAZ
CONECT      CAI    3 CBA  CAX  H5
CONECT      CAZ    3 CBA  OAR  CAG
CONECT      OAR    2 CAZ  CAB
CONECT      CAB    4 OAR  H6   H7   H8
CONECT      CAG    3 CAZ  CAF  H9
CONECT      CAF    3 CAG  CAX  H10
CONECT      CAX    3 CAI  CAF  CBD
CONECT      CBD    3 CAX  NAQ  SAU
CONECT      NAQ    2 CBD  CBB
CONECT      SAU    2 CBD  CBC
CONECT      CBC    3 SAU  CAM  CBB
CONECT      CAM    4 CBC  CAJ  H11  H12
CONECT      CAJ    4 CAM  CAA  H13  H14
CONECT      CAA    4 CAJ  H15  H16  H17
CONECT      CBB    3 NAQ  CBC  CAN
CONECT      CAN    4 CBB  SAT  H18  H19
CONECT      SAT    2 CAN  C2
CONECT      C2     3 SAT  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H20  H21
CONECT      C5     3 C6   C4   H22
CONECT      C4     3 N3   C5   NAD
CONECT      NAD    3 C4   H23  H24
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAI
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 NAC
CONECT      H21    1 NAC
CONECT      H22    1 C5
CONECT      H23    1 NAD
CONECT      H24    1 NAD
END   
HET    18V             54
HETNAM     18V 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,
HETNAM   2 18V 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
FORMUL      18V    C20 H24 F1 N5 O2 S2

RESIDUE   18W     53
CONECT      O3A    1 C9A
CONECT      C9A    3 O3A  O4A  C8A
CONECT      O4A    2 C9A  H1
CONECT      C8A    4 C9A  C7A  H2   H3
CONECT      C7A    4 C8A  C3A  H4   H5
CONECT      C3A    3 C7A  C2A  C4A
CONECT      C2A    3 C3A  C5A  C1A
CONECT      C5A    4 C2A  C6A  H6   H7
CONECT      C6A    3 C5A  O2A  O1A
CONECT      O2A    2 C6A  H8
CONECT      O1A    1 C6A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    4 C1A  H9   H10  H11
CONECT      NA     3 C1A  C4A  H12
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    3 C4A  C1B  H13
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C5B  C3B
CONECT      C5B    4 C2B  C6B  H15  H16
CONECT      C6B    3 C5B  O2B  O1B
CONECT      O2B    1 C6B
CONECT      O1B    2 C6B  H17
CONECT      NB     3 C1B  C4B  H14
CONECT      C4B    3 NB   O5B  C3B
CONECT      O5B    1 C4B
CONECT      C3B    3 C2B  C4B  C7B
CONECT      C7B    4 C3B  C8B  H18  H19
CONECT      C8B    4 C7B  C9B  H20  H21
CONECT      C9B    3 C8B  O4B  O3B
CONECT      O4B    2 C9B  H22
CONECT      O3B    1 C9B
CONECT      H1     1 O4A
CONECT      H2     1 C8A
CONECT      H3     1 C8A
CONECT      H4     1 C7A
CONECT      H5     1 C7A
CONECT      H6     1 C5A
CONECT      H7     1 C5A
CONECT      H8     1 O2A
CONECT      H9     1 CHA
CONECT      H10    1 CHA
CONECT      H11    1 CHA
CONECT      H12    1 NA
CONECT      H13    1 CHB
CONECT      H15    1 C5B
CONECT      H16    1 C5B
CONECT      H17    1 O1B
CONECT      H18    1 C7B
CONECT      H19    1 C7B
CONECT      H20    1 C8B
CONECT      H21    1 C8B
CONECT      H22    1 O4B
CONECT      H14    1 NB
END   
HET    18W             53
HETNAM     18W 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth
HETNAM   2 18W yl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-
HETNAM   3 18W 2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
FORMUL      18W    C20 H22 N2 O9

RESIDUE   18X     39
CONECT      C1     3 C2   C3   C8
CONECT      C2     3 C1   O5   O6
CONECT      C3     2 C1   N4
CONECT      N4     1 C3
CONECT      O5     1 C2
CONECT      O6     2 C2   C7
CONECT      C7     4 O6   H1   H2   H3
CONECT      C8     3 C1   N9   S12
CONECT      N9     3 C8   C10  C13
CONECT      C10    3 N9   C11  O26
CONECT      C11    4 C10  S12  H4   H5
CONECT      S12    2 C8   C11
CONECT      C13    3 N9   C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C13  C17  F25
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C19  C23  H13
CONECT      F25    1 C18
CONECT      O26    1 C10
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
END   
HET    18X             39
HETNAM     18X methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-t
HETNAM   2 18X hiazolidin-2-ylidene]acetate
FORMUL      18X    C19 H13 F1 N2 O3 S1

RESIDUE   18Y     87
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C5     3 C6   C23  H5
CONECT      O1     1 C1
CONECT      C7'    3 O7'  C8'  C4'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7' H81' H82' H83'
CONECT      C1     3 O1   C2   C20
CONECT      C2     4 C3   C1   H2B  H2A
CONECT      C4     4 C3   C21  H4A  H4B
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   C11
CONECT      O8     2 C8   C13
CONECT      C8     3 C7   O8   C22
CONECT      O9     2 C9   H9
CONECT      C9     3 O9   C20  C22
CONECT      O10    2 C19  C24
CONECT      C19    3 O10  C21  C23
CONECT      O11    2 C11  C15
CONECT      C11    4 C7   O11  C12  H11
CONECT      O12    2 C12  C15
CONECT      C12    4 C11  O12  C13  H12
CONECT      O13    2 C13  C1'
CONECT      C13    4 O8   C12  O13  C14
CONECT      O14    2 C14  H1
CONECT      C14    4 C13  O14  C15  C17
CONECT      C15    4 O11  O12  C14  C25
CONECT      C25    4 C15  O26  O16  H16
CONECT      O1'    2 C1'  C5'
CONECT      C1'    4 O13  O1'  C2'  H1'
CONECT      C2'    4 C1'  C3'  H2'  H2
CONECT      O3'    2 C3'  HO3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O4'    2 C4'  H4'
CONECT      C4'    4 C7'  C3'  O4'  C5'
CONECT      C5'    4 O1'  C4'  C6'  H5'
CONECT      C6'    4 C5' H61' H62' H63'
CONECT      C20    3 C1   C9   C21
CONECT      C21    3 C4   C19  C20
CONECT      C18    4 C6  H61A H63A H62A
CONECT      C22    3 C8   C9   C23
CONECT      C23    3 C5   C19  C22
CONECT      C24    4 O10 H111 H112 H113
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H62B H63B H61B
CONECT      C28    4 O16 H63C H61C H62C
CONECT      C17    4 C14 H171 H172  H3
CONECT      O16    2 C25  C28
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT     H81'    1 C8'
CONECT     H82'    1 C8'
CONECT     H83'    1 C8'
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H9     1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H1     1 O14
CONECT      H16    1 C25
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 C2'
CONECT      HO3    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H61'    1 C6'
CONECT     H62'    1 C6'
CONECT     H63'    1 C6'
CONECT     H61A    1 C18
CONECT     H63A    1 C18
CONECT     H62A    1 C18
CONECT     H111    1 C24
CONECT     H112    1 C24
CONECT     H113    1 C24
CONECT     H62B    1 C27
CONECT     H63B    1 C27
CONECT     H61B    1 C27
CONECT     H63C    1 C28
CONECT     H61C    1 C28
CONECT     H62C    1 C28
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H3     1 C17
END   
HET    18Y             87
HETSYN     18Y (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-
HETSYN   2 18Y 7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahy
HETSYN   3 18Y dro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-
HETSYN   4 18Y yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside
HETNAM     18Y Trioxacarcin A analogue, bound form
FORMUL      18Y    C33 H40 O14

RESIDUE   18Z     55
CONECT      N01    3 C16 HN01 HN0A
CONECT      N02    3 C14  C22 HN02
CONECT      N03    3 C12  C17 HN03
CONECT      N04    2 C19  C20
CONECT      N05    2 C20  C21
CONECT      N06    3 C20 HN06 HN0B
CONECT      N07    3 C23  C24  C27
CONECT      N08    3 C25  C26 HN08
CONECT      N09    3 C15  O29  O30
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N03  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N02  C13  C15
CONECT      C15    3 N09  C10  C14
CONECT      C16    3 N01  C11  O28
CONECT      C17    4 N03  C18  H17 H17A
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 N04  C18  H19
CONECT      C20    3 N04  N05  N06
CONECT      C21    3 N05  C18  H21
CONECT      C22    4 N02  C23  H22 H22A
CONECT      C23    4 N07  C22  H23 H23A
CONECT      C24    4 N07  C25  H24 H24A
CONECT      C25    4 N08  C24  H25 H25A
CONECT      C26    4 N08  C27  H26 H26A
CONECT      C27    4 N07  C26  H27 H27A
CONECT      O28    1 C16
CONECT      O29    1 N09
CONECT      O30    1 N09
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN06    1 N06
CONECT     HN0B    1 N06
CONECT     HN08    1 N08
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    18Z             55
HETNAM     18Z 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-
HETNAM   2 18Z (piperazin-1-yl)ethyl]amino}benzamide
FORMUL      18Z    C18 H25 N9 O3

RESIDUE   190     77
CONECT      C4     3 C3   C5   O9
CONECT      C3     3 C4   C8   C2
CONECT      C8     4 C3   H81  H82  H83
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   H71  H72  H73
CONECT      O9     2 C4   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C16  C23  H14
CONECT      C16    4 C14  C15 H161 H162
CONECT      C15    3 C16  C42  C46
CONECT      C42    3 C15  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT     BR17    1 C45
CONECT      C45    3 C44 BR17  C46
CONECT      C46    3 C15  C45  H46
CONECT      C23    4 C14  O38  C24  H23
CONECT      O38    2 C23  H38
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  S30  C26  H25
CONECT      S30    4 C25  O39  O40  C31
CONECT      O39    1 S30
CONECT      O40    1 S30
CONECT      C31    3 S30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  F37  C35
CONECT      F37    1 C34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H23    1 C23
CONECT      H38    1 O38
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    190             77
HETNAM     190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6
HETNAM   2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
FORMUL      190    C31 H37 Br1 F1 N1 O5 S1

RESIDUE   191     93
CONECT      C3     4 C2   H31 H32A H33A
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   S4
CONECT      O1     1 C1
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  O15  C16  H14
CONECT      O15    2 C14  H15
CONECT      C16    4 C14  C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16  O20 H191 H192
CONECT      O20    2 C19  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H22
CONECT      O23    1 P21
CONECT      O24    2 P21  P25
CONECT      O27    2 P25  H27
CONECT      P25    4 O24  O27  O26  O5'
CONECT      O26    1 P25
CONECT      O5'    2 P25  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P28
CONECT      P28    4 O3'  O32  O31  O33
CONECT      O32    2 P28  H32
CONECT      O31    1 P28
CONECT      O33    2 P28  H33
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N29  H1'
CONECT      N29    3 C1'  C30  C36
CONECT      C30    3 N29  N34  H30
CONECT      N34    2 C30  C35
CONECT      C35    3 N34  C36  C40
CONECT      C36    3 N29  C35  N37
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  N39  H38
CONECT      N39    3 C38  C40  H39
CONECT      C40    3 C35  N39  N41
CONECT      N41    3 C40 H411 H412
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H33A    1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 O15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      H22    1 O22
xxCONECT      H27    1 O27
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H30    1 C30
CONECT      H38    1 C38
CONECT      H39    1 N39
CONECT     H411    1 N41
CONECT     H412    1 N41
END   
HET    191             93
HETNAM     191 PROPIONYL COENZYME A
FORMUL      191    C24 H41 N7 O17 P3 S1 1+

RESIDUE   192     17
CONECT      N      3 CA   H    HN2
CONECT      O      1 C
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 O    CA   OXT
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CB2  HG1  HG2
CONECT      CB2    4 CA   CG  HB21 HB22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
END   
HET    192             17
HETNAM     192 1-AMINOCYCLOBUTANECARBOXLIC ACID
FORMUL      192    C5 H9 N1 O2

RESIDUE   193     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   ND   HG2  HG1
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   OE   CZ
CONECT      OE     1 CE
CONECT      CZ     4 CE   CT   HZ2  HZ1
CONECT      CT     4 CZ   NH   HT2  HT1
CONECT      NH     3 CT   HH   HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD     1 ND
CONECT      HZ2    1 CZ
CONECT      HZ1    1 CZ
CONECT      HT2    1 CT
CONECT      HT1    1 CT
CONECT      HH     1 NH
CONECT      HH2    1 NH
CONECT      HXT    1 OXT
END   
HET    193             28
HETNAM     193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID
FORMUL      193    C7 H15 N3 O3

RESIDUE   194     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   O1   O2
CONECT      O1     2 C10  HO1
CONECT      O2     1 C10
CONECT      C20    3 C5   O5   O4
CONECT      O5     2 C20  HO5
CONECT      O4     1 C20
CONECT      O3     2 C3   C31
CONECT      C31    3 O3   C34  C38
CONECT      C34    3 C31  C35  N1
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      N1     3 C34  C44  HN1
CONECT      C44    3 N1   O6   C51
CONECT      O6     1 C44
CONECT      C51    3 C44  C53  C57
CONECT      C53    3 C51  C54  H53
CONECT      C54    3 C53  C55  N2
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C51  C56  H57
CONECT      N2     3 C54  O7   O8
CONECT      O7     1 N2
CONECT      O8     1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HN1    1 N1
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    194             45
HETNAM     194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
FORMUL      194    C21 H14 N2 O8

RESIDUE   195     61
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  O2   O3
CONECT      O2     1 C13
CONECT      O3     2 C13  HO3
CONECT      C14    3 C9   O4   O5
CONECT      O4     1 C14
CONECT      O5     2 C14  HO5
CONECT      N1     3 C2   C15  HN1
CONECT      C15    3 N1   C16  O6
CONECT      C16    3 C15  C17  C21
CONECT      O6     1 C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N4
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N4     3 C18  O7   O8
CONECT      O7     1 N4
CONECT      O8     1 N4
CONECT      N2     3 C4   C22  HN2
CONECT      C22    3 N2   O9   C23
CONECT      O9     1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N3
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N3     3 C25  O10  O11
CONECT      O10    1 N3
CONECT      O11    1 N3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HN2    1 N2
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    195             61
HETNAM     195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
FORMUL      195    C28 H18 N4 O11

RESIDUE   196     31
CONECT      C1     3 C2   C6   O10
CONECT      C2     3 C1   C3   F11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C1   H10
CONECT      F11    1 C2
CONECT      C12    3 C4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O29
CONECT      C23    3 C15  C22  H23
CONECT      C27    2 C16  N28
CONECT      N28    1 C27
CONECT      O29    2 C22  H29
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 O10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H29    1 O29
END   
HET    196             31
HETNAM     196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE
FORMUL      196    C17 H10 F1 N1 O2

RESIDUE   197     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C68
CONECT      C4     3 C3   C5   C71
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8  H71A  H72
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C9   C16  H10
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12 H131 H132 H133
CONECT      O14    1 C12
CONECT      O15    1 C9
CONECT      C16    4 N10  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 C16  N21  O25
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    3 C23  C46  C50
CONECT      O25    1 C22
CONECT      C46    3 C24  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  C55
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C24  C49  H50
CONECT      C55    3 C48  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      C68    3 C3   O69  O70
CONECT      O69    2 C68  H69
CONECT      O70    1 C68
CONECT      C71    3 C4   O72  H71
CONECT      O72    1 C71
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H69    1 O69
CONECT      H71    1 C71
END   
HET    197             74
HETSYN     197 RU82197
HETNAM     197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-
HETNAM   2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID
FORMUL      197    C32 H33 N3 O6

RESIDUE   198     43
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  F18  C19
CONECT      F18    1 C18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  S14
CONECT      S14    4 C15  O14  O15  C13
CONECT      O14    1 S14
CONECT      O15    1 S14
CONECT      C13    4 S14  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C1   HN9
CONECT      C1     3 N9   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C8     2 C4   N8
CONECT      N8     1 C8
CONECT      C3     3 C2   C4   C7
CONECT      C7     4 C3   F7B  F7C  F7A
CONECT      F7B    1 C7
CONECT      F7C    1 C7
CONECT      F7A    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    198             43
HETSYN     198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO
HETSYN   2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
HETNAM     198 R-BICALUTAMIDE
FORMUL      198    C18 H14 F4 N2 O4 S1

RESIDUE   199     55
CONECT      C01    3 C02  C09  H01
CONECT      C02    3 C01  C03  C15
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C09
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N10
CONECT      C09    3 C01  C05  C08
CONECT      N10    3 C08  C17  H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  N30
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C02  C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 N10  O18  C23
CONECT      O18    1 C17
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C17  C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C26  N30 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C31
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C12  C25  C29
CONECT      C31    4 N27 H311 H312 H313
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H07    1 C07
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    199             55
HETNAM     199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-
HETNAM   2 199 B]PYRIDIN-3-YL}NICOTINAMIDE
FORMUL      199    C24 H24 N6 O1

RESIDUE   19A     37
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H31  H32  H33
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C6   C9  HN10
CONECT      C12    3 C8   N13  C17
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C16 HN14
CONECT      C16    3 N14  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    19A             37
HETNAM     19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-
HETNAM   2 19A CARBOXAMIDE
FORMUL      19A    C16 H16 N4 O1

RESIDUE   19B     69
CONECT      O25    1 C22
CONECT      C22    3 O25  N24  C19
CONECT      N24    3 C22  C26 HN24
CONECT      C26    3 N24  C27  C28
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C32  N31
CONECT      C32    3 C29  C30  H32
CONECT      C30    3 C32  C28  H30
CONECT      C28    3 C26  C30  H28
CONECT      N31    3 C29  C33  C34
CONECT      C33    4 N31  C35  H33 H33A
CONECT      C35    4 C33  O37  H35 H35A
CONECT      O37    2 C35  C36
CONECT      C36    4 O37  C34  H36 H36A
CONECT      C34    4 N31  C36  H34 H34A
CONECT      C19    3 C22  C23  C17
CONECT      C23    3 C19  C20  H23
CONECT      C20    3 C23  C18  H20
CONECT      C18    3 C20  C21  C15
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C15    3 C18  C17  C12
CONECT      C17    3 C19  C15  H17
CONECT      C12    3 C15  C9   C7
CONECT      C9     3 C12  C4   H9
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C1   O8   C7
CONECT      O8     2 C3   N6
CONECT      C7     3 C12  C3   H7
CONECT      C2     3 C1   N6   C5
CONECT      N6     2 O8   C2
CONECT      C5     4 C2   C10  C11  H5
CONECT      C10    4 C5   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C14 HN16
CONECT      C14    4 N16  C11  H14 H14A
CONECT      C11    4 C5   C14  H11 H11A
CONECT     HN24    1 N24
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN16    1 N16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    19B             69
HETNAM     19B 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl
HETNAM   2 19B -1,2-benzisoxazol-6-yl)benzamide
FORMUL      19B    C30 H32 N4 O3

RESIDUE   19C     32
CONECT      OAA    1 CAM
CONECT      OAB    2 CAN HOAB
CONECT      OAC    2 CAP HOAC
CONECT      FAD    1 CAO
CONECT      CLA    1 CAQ
CONECT      CAF    3 CAI  CAN  HAF
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 CAG  CAR  HAH
CONECT      CAI    3 CAF  CAS  HAI
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAK    4 CAR  NAU  HAK HAKA
CONECT      CAL    4 CAS  NAU HAL1 HAL2
CONECT      CAM    3 OAA  CAT  NAU
CONECT      CAN    3 OAB  CAF  CAP
CONECT      CAO    3 FAD  CAG  CAQ
CONECT      CAP    3 OAC  CAN  CAT
CONECT      CAQ    3 CLA  CAJ  CAO
CONECT      CAR    3 CAH  CAJ  CAK
CONECT      CAS    3 CAI  CAL  CAT
CONECT      CAT    3 CAM  CAP  CAS
CONECT      NAU    3 CAK  CAL  CAM
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
END   
HET    19C             32
HETNAM     19C 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxid
HETNAM   2 19C anyl)isoindol-1-one
FORMUL      19C    C15 H11 Cl1 F1 N1 O3

RESIDUE   19D     37
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   O7
CONECT      C3     4 C2   C4   F1   H2
CONECT      C4     4 C3   O4   C5   H3
CONECT      O4     2 C4   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  H6
CONECT      C6     4 C5   O6   C7   H7
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H8
CONECT      O7     2 C2   C7
CONECT      C8     4 C7   O8   C9   H9
CONECT      O8     2 C8   H10
CONECT      C9     4 C8   O9   H11  H12
CONECT      O9     2 C9   H13
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H14  H15  H16
CONECT      F1     1 C3
CONECT      H1     1 O1A
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 N5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 O8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
END   
HET    19D             37
HETNAM     19D (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydro
HETNAM   2 19D xyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octa
HETNAM   3 19D ne-5-carboxylic acid
FORMUL      19D    C11 H16 F1 N1 O8

RESIDUE   19E     31
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C4   C9   C13
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 C10  C12  C18
CONECT      C14    3 C12  C15  C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    3 C14  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17 CL18
CONECT     CL18    1 C18
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     HN11    1 N11
END   
HET    19E             31
HETNAM     19E 11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol
FORMUL      19E    C16 H11 Cl1 N2 O1

RESIDUE   19F     67
CONECT      CAB    4 OAW  H1   H2   H3
CONECT      OAW    2 CAB  CBC
CONECT      CBC    3 OAW  CAN  CBB
CONECT      CAN    3 CBC  CAY  H4
CONECT      CBB    3 CBC  OAV  CAM
CONECT      OAV    2 CBB  CAA
CONECT      CAA    4 OAV  H5   H6   H7
CONECT      CAM    3 CBB  CAL  H8
CONECT      CAL    3 CAM  CAY  H9
CONECT      CAY    3 CAN  CAL  CAR
CONECT      CAR    4 CAY  CBA  H10  H11
CONECT      CBA    3 CAR  NAU  NAT
CONECT      NAU    3 CBA  CBE  H12
CONECT      CBE    3 NAU  OAE  CBF
CONECT      OAE    1 CBE
CONECT      NAT    2 CBA  NBI
CONECT      NBI    3 NAT  CBF  CBD
CONECT      CBF    3 CBE  NBI  CAZ
CONECT      CAZ    3 CBF  CAC  NAS
CONECT      CAC    4 CAZ  H13  H14  H15
CONECT      NAS    2 CAZ  CBD
CONECT      CBD    3 NBI  NAS  CBH
CONECT      CBH    4 CBD  CBG  CAQ  H16
CONECT      CBG    4 CBH  CAD  OAF  H17
CONECT      CAD    4 CBG  H18  H19  H20
CONECT      OAF    2 CBG  H21
CONECT      CAQ    4 CBH  CAO  H22  H23
CONECT      CAO    4 CAQ  CAP  H24  H25
CONECT      CAP    4 CAO  CAX  H26  H27
CONECT      CAX    3 CAP  CAJ  CAK
CONECT      CAJ    3 CAX  CAH  H28
CONECT      CAH    3 CAJ  CAG  H29
CONECT      CAG    3 CAH  CAI  H30
CONECT      CAI    3 CAG  CAK  H31
CONECT      CAK    3 CAX  CAI  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAN
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAM
CONECT      H9     1 CAL
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 NAU
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CBH
CONECT      H17    1 CBG
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CAD
CONECT      H21    1 OAF
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 CAJ
CONECT      H29    1 CAH
CONECT      H30    1 CAG
CONECT      H31    1 CAI
CONECT      H32    1 CAK
END   
HET    19F             67
HETSYN     19F BAY60-7550
HETNAM     19F 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhe
HETNAM   2 19F xan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-on
HETNAM   3 19F e
FORMUL      19F    C27 H32 N4 O4

RESIDUE   19G     44
CONECT      OAC    1 CAQ
CONECT      CAQ    3 OAC  OAD  CAW
CONECT      OAD    2 CAQ  H1
CONECT      CAW    3 CAQ  S    CAV
CONECT      S      2 CAW  CAX
CONECT      CAX    3 S    CAH  CAY
CONECT      CAH    3 CAX  CAF  H2
CONECT      CAF    3 CAH  CAG  H3
CONECT      CAG    3 CAF  CAI  H4
CONECT      CAI    3 CAG  CAY  H5
CONECT      CAY    3 CAX  CAI  CAV
CONECT      CAV    3 CAW  CAY  CAN
CONECT      CAN    4 CAV  CAL  H6   H7
CONECT      CAL    4 CAN  CAM  H8   H9
CONECT      CAM    4 CAL  OAO  H10  H11
CONECT      OAO    2 CAM  CAT
CONECT      CAT    3 OAO  CAJ  CAK
CONECT      CAJ    3 CAT  CAR  H12
CONECT      CAR    3 CAJ  CAA  CAU
CONECT      CAA    4 CAR  H13  H14  H15
CONECT      CAU    3 CAR  CL   CAS
CONECT      CL     1 CAU
CONECT      CAS    3 CAU  CAB  CAK
CONECT      CAB    4 CAS  H16  H17  H18
CONECT      CAK    3 CAT  CAS  H19
CONECT      H1     1 OAD
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAI
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAJ
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAK
END   
HET    19G             44
HETNAM     19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiop
HETNAM   2 19G hene-2-carboxylic acid
FORMUL      19G    C20 H19 Cl1 O3 S1

RESIDUE   19H     45
CONECT      OAC    2 CAQ  H1
CONECT      CAQ    3 OAC  OAD  CAW
CONECT      OAD    1 CAQ
CONECT      CAW    3 CAQ  NAO  CAX
CONECT      NAO    3 CAW  CAY  H2
CONECT      CAY    3 NAO  CAK  CAZ
CONECT      CAK    3 CAY  CAT  H3
CONECT      CAT    3 CAK  CL2  CAG
CONECT      CL2    1 CAT
CONECT      CAG    3 CAT  CAH  H4
CONECT      CAH    3 CAG  CAZ  H5
CONECT      CAZ    3 CAY  CAH  CAX
CONECT      CAX    3 CAW  CAZ  CAN
CONECT      CAN    4 CAX  CAL  H6   H7
CONECT      CAL    4 CAN  CAM  H8   H9
CONECT      CAM    4 CAL  OAP  H10  H11
CONECT      OAP    2 CAM  CAU
CONECT      CAU    3 OAP  CAI  CAJ
CONECT      CAI    3 CAU  CAR  H12
CONECT      CAR    3 CAI  CAA  CAV
CONECT      CAA    4 CAR  H13  H14  H15
CONECT      CAV    3 CAR  CL1  CAS
CONECT      CL1    1 CAV
CONECT      CAS    3 CAV  CAB  CAJ
CONECT      CAB    4 CAS  H16  H17  H18
CONECT      CAJ    3 CAU  CAS  H19
CONECT      H1     1 OAC
CONECT      H2     1 NAO
CONECT      H3     1 CAK
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAI
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAJ
END   
HET    19H             45
HETNAM     19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-
HETNAM   2 19H indole-2-carboxylic acid
FORMUL      19H    C20 H19 Cl2 N1 O3

RESIDUE   19J     34
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   H1   H2
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     2 C1   C2
CONECT      C3     3 C2   C4   N5
CONECT      N3     3 C1   C4   H11
CONECT      O2     1 C7
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H10
CONECT      C7     3 O2   C5   N6
CONECT      N6     3 C7   C8   H9
CONECT      C8     4 N6   C9   H7   H8
CONECT      C9     3 C8   O3   N7
CONECT      O3     1 C9
CONECT      N7     3 C9   C10  H6
CONECT      C10    4 N7   C11  H4   H5
CONECT      C11    3 C10  O5   O4
CONECT      O5     1 C11
CONECT      O4     2 C11  H3
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H11    1 N3
CONECT      H10    1 C6
CONECT      H9     1 N6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H6     1 N7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H3     1 O4
END   
HET    19J             34
HETNAM     19J 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbon
HETNAM   2 19J ylamino]ethanoylamino]ethanoic acid
FORMUL      19J    C11 H11 N7 O5

RESIDUE   19K     44
CONECT      S      2 C2   C5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C3
CONECT      O1     1 N5
CONECT      C2     3 S    C1   N1
CONECT      N2     2 C8   C9
CONECT      C3     3 N1   C4   C5
CONECT      N3     3 C9   C10  HN3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N4     3 C13  C14  C15
CONECT      C5     3 S    C3   C6
CONECT      N5     3 O1   C16  O2
CONECT      C6     3 C5   N6   C7
CONECT      N6     2 C6   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   H8
CONECT      C9     3 N2   N3   N6
CONECT      C10    3 N3   C11  C17
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N4   C12  C16
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C15    4 N4   H15 H15A H15B
CONECT      C16    3 N5   C13  C17
CONECT      C17    3 C10  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      O2     1 N5
END   
HET    19K             44
HETNAM     19K N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-
HETNAM   2 19K N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
FORMUL      19K    C17 H18 N6 O2 S1

RESIDUE   19L     55
CONECT      C      3 N    N1   N2
CONECT      N      3 C    H1   H2
CONECT      O      1 C1
CONECT      C1     3 O    N1   C2
CONECT      N1     2 C    C1
CONECT      C2     3 C1   C3   N4
CONECT      N2     3 C    C3   H20
CONECT      O1     1 C6
CONECT      C3     3 C2   N2   N3
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   C6
CONECT      N4     2 C2   C5
CONECT      C5     3 C4   N4   H19
CONECT      C6     3 O1   C4   N5
CONECT      N5     3 C6   C7   H18
CONECT      C7     4 N5   C9   C8   H14
CONECT      C9     3 C7   O3   N6
CONECT      O3     1 C9
CONECT      C8     4 C7   O2   H15  H16
CONECT      O2     2 C8   H17
CONECT      N6     3 C9   C10  H13
CONECT      C10    4 N6   C20  C11  H4
CONECT      C20    3 C10  O4   O5
CONECT      O4     1 C20
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N7   H12
CONECT      C15    3 C12  C14  C16
CONECT      N7     3 C13  C14  H11
CONECT      C14    3 C15  N7   C19
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C14  C18  H10
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C19  C17  H9
CONECT      O5     2 C20  H3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H20    1 N2
CONECT      H19    1 C5
CONECT      H18    1 N5
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 O2
CONECT      H13    1 N6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H12    1 C13
CONECT      H11    1 N7
CONECT      H7     1 C16
CONECT      H10    1 C19
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H3     1 O5
END   
HET    19L             55
HETNAM     19L (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-
HETNAM   2 19L 7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-i
HETNAM   3 19L ndol-3-yl)propanoic acid
FORMUL      19L    C21 H20 N8 O6

RESIDUE   19M     67
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   H2   H3
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     2 C1   C2
CONECT      C3     3 C2   C4   N5
CONECT      N3     3 C1   C4   H4
CONECT      O2     1 C7
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H1
CONECT      C7     3 O2   C5   N6
CONECT      N6     3 C7   C8   H26
CONECT      C8     4 N6   C9   H5   H6
CONECT      C9     3 C8   O3   N7
CONECT      O3     1 C9
CONECT      N7     3 C9   C10  H25
CONECT      C10    4 N7   C18  C11  H17
CONECT      C18    3 C10  O4   N8
CONECT      O4     1 C18
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H24
CONECT      C17    3 C12  C16  H20
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 C17  C15  H21
CONECT      C15    3 C14  C16  H22
CONECT      N8     3 C18  C19  H16
CONECT      C19    4 N8   C27  C20  H8
CONECT      C27    3 C19  O6   O5
CONECT      O6     1 C27
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H15
CONECT      C26    3 C21  C25  H11
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 C26  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      O5     2 C27  H7
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 N3
CONECT      H1     1 C6
CONECT      H26    1 N6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H25    1 N7
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H24    1 C13
CONECT      H20    1 C17
CONECT      H23    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H16    1 N8
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H15    1 C22
CONECT      H11    1 C26
CONECT      H14    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C24
CONECT      H7     1 O5
END   
HET    19M             67
HETNAM     19M (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pterid
HETNAM   2 19M in-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl
HETNAM   3 19M ]amino]-3-phenyl-propanoic acid
FORMUL      19M    C27 H26 N8 O6

RESIDUE   19N     31
CONECT      N1     3 C1   H1   H2
CONECT      C1     3 N1   N2   N3
CONECT      N2     2 C1   H3
CONECT      N3     3 C1   C2   H4
CONECT      C2     4 N3   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   N4   P    H13
CONECT      N4     3 C6   H14  H15
CONECT      P      4 C6   O1   O3   O2
CONECT      O1     2 P    H17
CONECT      O3     1 P
CONECT      O2     2 P    H18
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 N4
CONECT      H15    1 N4
xxCONECT      H17    1 O1
xxCONECT      H18    1 O2
END   
HET    19N             31
HETNAM     19N [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid
FORMUL      19N    C6 H17 N4 O3 P1

RESIDUE   19O     88
CONECT      OAC    2 P1   H1
CONECT      P1     4 OAC  OAD  OAA  CAW
CONECT      OAD    2 P1   H2
CONECT      OAA    1 P1
CONECT      CAW    4 P1   CBK  H3   H4
CONECT      CBK    3 CAW  CBM  CBO
CONECT      CBM    3 CBK  CBU  CBN
CONECT      CBU    4 CBM  CAU  CBG  H5
CONECT      CAU    4 CBU  CBV  H6   H7
CONECT      CBG    3 CBU  CAO  CBH
CONECT      CAO    3 CBG  CBC  H8
CONECT      CBC    3 CAO  CBQ  CBD
CONECT      CBQ    4 CBC  CAS  CAY  H9
CONECT      CAS    4 CBQ  CBR  H10  H11
CONECT      CAY    3 CBQ  CAK  CAZ
CONECT      CAK    3 CAY  CAG  H12
CONECT      CAG    3 CAK  CAH  H13
CONECT      CAH    3 CAG  CAL  H14
CONECT      CAL    3 CAH  CAZ  H15
CONECT      CAZ    3 CAY  CAL  CBR
CONECT      CBR    4 CAS  CAZ  CBD  H16
CONECT      CBD    3 CBC  CBR  CAP
CONECT      CAP    3 CBD  CBH  H17
CONECT      CBH    3 CBG  CAP  CBV
CONECT      CBV    4 CAU  CBH  CBN  H18
CONECT      CBN    3 CBM  CBV  CBL
CONECT      CBL    3 CBN  CAX  CBP
CONECT      CAX    4 CBL  P2   H19  H20
CONECT      P2     4 CAX  OAE  OAF  OAB
CONECT      OAE    2 P2   H21
CONECT      OAF    1 P2
CONECT      OAB    2 P2   H22
CONECT      CBP    3 CBL  CBO  CBX
CONECT      CBO    3 CBK  CBP  CBW
CONECT      CBW    4 CBO  CAV  CBI  H23
CONECT      CAV    4 CBW  CBX  H24  H25
CONECT      CBX    4 CBP  CAV  CBJ  H26
CONECT      CBJ    3 CBX  CBI  CAR
CONECT      CBI    3 CBW  CBJ  CAQ
CONECT      CAQ    3 CBI  CBE  H27
CONECT      CBE    3 CAQ  CBS  CBF
CONECT      CBS    4 CBE  CAT  CBA  H28
CONECT      CAT    4 CBS  CBT  H29  H30
CONECT      CBA    3 CBS  CAM  CBB
CONECT      CAM    3 CBA  CAI  H31
CONECT      CAI    3 CAM  CAJ  H32
CONECT      CAJ    3 CAI  CAN  H33
CONECT      CAN    3 CAJ  CBB  H34
CONECT      CBB    3 CBA  CAN  CBT
CONECT      CBT    4 CAT  CBB  CBF  H35
CONECT      CBF    3 CBE  CBT  CAR
CONECT      CAR    3 CBJ  CBF  H36
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAD
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CBU
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAO
CONECT      H9     1 CBQ
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAK
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAL
CONECT      H16    1 CBR
CONECT      H17    1 CAP
CONECT      H18    1 CBV
CONECT      H19    1 CAX
CONECT      H20    1 CAX
xxCONECT      H21    1 OAE
xxCONECT      H22    1 OAB
CONECT      H23    1 CBW
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CBX
CONECT      H27    1 CAQ
CONECT      H28    1 CBS
CONECT      H29    1 CAT
CONECT      H30    1 CAT
CONECT      H31    1 CAM
CONECT      H32    1 CAI
CONECT      H33    1 CAJ
CONECT      H34    1 CAN
CONECT      H35    1 CBT
CONECT      H36    1 CAR
END   
HET    19O             88
HETSYN     19O [(1R,5S,9S,16R,20R,24S,28S,35R)-tridecacyclo[22.14.1.1~
HETSYN   2 19O 5,20~.1~9,16~.1~28,35~.0~2,23~.0~4,21~.0~6,19~.0~8,17~.
HETSYN   3 19O 0~10,15~.0~25,38~.0~27,36~.0~29,34~]dotetraconta-2(23),
HETSYN   4 19O 3,6(19),7,10,12,14,17,21,25(38),26,29,31,33,36-pentadec
HETSYN   5 19O aene-3,22-diyldimethanediyl]bis(phosphonic acid)
HETNAM     19O Natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20
HETNAM   2 19O ,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen-
HETNAM   3 19O 8,19-bisphosphate
FORMUL      19O    C44 H36 O6 P2

RESIDUE   19P     59
CONECT      C1     3 C2   N6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   H3
CONECT      C9     3 C8   C10  N18
CONECT      C10    3 C5   C9   N20
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  N13  H4
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C11  C15  H6
CONECT      C17    4 C14  H7   H8   H9
CONECT      N18    3 C9   C19  C28
CONECT      C19    3 N18  N20  O27
CONECT      N20    3 C10  C19  C21
CONECT      C21    4 N20  C22  C26  H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  N24  H13  H14
CONECT      N24    3 C23  C25  C29
CONECT      C25    4 N24  C26  H15  H16
CONECT      C26    4 C21  C25  H17  H18
CONECT      O27    1 C19
CONECT      C28    4 N18  H19  H20  H21
CONECT      C29    3 N24  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  O32  C33  H22
CONECT      O32    2 C31  H23
CONECT      C33    4 C31  H24  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C31
CONECT      H23    1 O32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
END   
HET    19P             59
HETNAM     19P 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-
HETNAM   2 19P 8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][
HETNAM   3 19P 1,5]naphthyridin-2-one
FORMUL      19P    C24 H26 N6 O3

RESIDUE   19Q     41
CONECT      C1     3 C2   C4   C10
CONECT      C2     3 C1   N3   H1
CONECT      N3     3 C2   C5   H2
CONECT      C4     3 C1   C5   N9
CONECT      C5     3 N3   C4   N6
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H3
CONECT      C8     3 C7   N9   C19
CONECT      N9     2 C4   C8
CONECT      C10    3 C1   N11  O12
CONECT      N11    3 C10  C13  H4
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H5
CONECT      C14    4 C13  H6   H7   H8
CONECT      C15    4 C13  C16  C17  O18
CONECT      C16    4 C15  H9   H10  H11
CONECT      C17    4 C15  H12  H13  H14
CONECT      O18    2 C15  H15
CONECT      C19    4 C8   C20  C21  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C19  C20  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 O18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
END   
HET    19Q             41
HETNAM     19Q 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-
HETNAM   2 19Q pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      19Q    C15 H20 N4 O2

RESIDUE   19R     41
CONECT      C1     3 C2   N4   H1
CONECT      C2     3 C1   N3   C12
CONECT      N3     2 C2   C6
CONECT      N4     2 C1   C5
CONECT      C5     3 N4   C6   N9
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C5   C8   H3
CONECT      C10    3 C7   O11  N13
CONECT      O11    1 C10
CONECT      C12    4 C2   C14  C15  H4
CONECT      N13    3 C10  C16  H5
CONECT      C14    4 C12  C15  H6   H7
CONECT      C15    4 C12  C14  H8   H9
CONECT      C16    4 N13  C17  C21  H10
CONECT      C17    4 C16  C18  C19  O20
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      O20    2 C17  H17
CONECT      C21    4 C16  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 C12
CONECT      H5     1 N13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 O20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
END   
HET    19R             41
HETNAM     19R 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-
HETNAM   2 19R pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      19R    C15 H20 N4 O2

RESIDUE   19S     48
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 N1   C5   H9   H10
CONECT      N7     2 C9   C12
CONECT      C8     3 C9   N10  C20
CONECT      C9     3 N7   C8   H11
CONECT      N10    2 C8   C11
CONECT      C11    3 N10  C12  C15
CONECT      C12    3 N7   C11  N13
CONECT      N13    3 C12  C14  H12
CONECT      C14    3 N13  C15  H13
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C19  H14
CONECT      O18    1 C16
CONECT      C19    4 N17  C23  C24  H15
CONECT      C20    4 C8   C21  C22  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C20  C21  H19  H20
CONECT      C23    3 N1   C19  O25
CONECT      C24    4 C19  H21  H22  H23
CONECT      O25    1 C23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    19S             48
HETNAM     19S 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-
HETNAM   2 19S yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      19S    C18 H23 N5 O2

RESIDUE   19T     44
CONECT      C2     3 N3   N7   C7
CONECT      C4     3 C5   C13  N3
CONECT      C5     3 C4   C6   C14
CONECT      C9     3 C10  S8   CL1
CONECT      O26    2 C24  H1
CONECT      C24    3 O26  O25  C23
CONECT      O25    1 C24
CONECT      C23    4 C24  C20  H2   H3
CONECT      C20    3 C23  C19  C21
CONECT      C19    3 C20  C18  H4
CONECT      C18    3 C19  C17  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C17  H7
CONECT      C17    3 C18  C22  N16
CONECT      N16    3 C17  C6   H8
CONECT      C6     3 C5   N16  N7
CONECT      C14    4 C5   C15  H9   H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      C13    4 C4   H14  H15  H16
CONECT      N3     2 C2   C4
CONECT      N7     2 C2   C6
CONECT      C7     3 C2   C11  S8
CONECT      C11    3 C7   C10  H17
CONECT      C10    3 C9   C11  H18
CONECT      S8     2 C9   C7
CONECT      CL1    1 C9
CONECT      H1     1 O26
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C19
CONECT      H5     1 C18
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 N16
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C11
CONECT      H18    1 C10
END   
HET    19T             44
HETNAM     19T (4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidi
HETNAM   2 19T n-4-yl]amino}phenyl)acetic acid
FORMUL      19T    C19 H18 Cl1 N3 O2 S1

RESIDUE   19U     44
CONECT      N      3 C15  HN   HNA
CONECT      C15    4 N    C14  C1   H15
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      C1     4 C15  C17  H1   H1A
CONECT      C17    4 C1   H17 H17A H17B
CONECT      N1     3 C14  C12  C4
CONECT      C12    4 N1   C7   C2   H12
CONECT      C7     3 C12  O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C12  C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    19U             44
HETNAM     19U 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinami
HETNAM   2 19U de
FORMUL      19U    C16 H22 Cl1 N3 O2

RESIDUE   19V     87
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   C9   C11
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C1   C5   C8   H7
CONECT      C8     4 C6   C10  H8   H9
CONECT      C9     4 C4   C10  H10  H11
CONECT      C10    4 C8   C9   C7   H12
CONECT      C11    3 C4   O1   N2
CONECT      C15    3 C16  C12  H13
CONECT      C16    3 C15  C17  N4
CONECT      C18    4 N3   C19  H14  H15
CONECT      C20    3 C21  N5   N3
CONECT      C21    3 C20  C22  H16
CONECT      C24    3 C23  N5   H17
CONECT      C25    4 C26  N6   H18  H19
CONECT      C26    4 C25  N7   H20  H21
CONECT      C28    4 C27  N6   H22  H23
CONECT      C29    4 C31  C32  N7   C30
CONECT      C31    4 C29  H24  H25  H26
CONECT      C32    4 C29  H27  H28  H29
CONECT      N7     3 C26  C29  C27
CONECT      C30    4 C29  H31  H32  H33
CONECT      C27    4 C28  N7   H34  H35
CONECT      N6     3 C25  C28  C23
CONECT      C23    3 C24  N6   C22
CONECT      C22    3 C21  C23  H36
CONECT      N5     2 C20  C24
CONECT      N3     3 C18  C20  C17
CONECT      C19    4 C18  N4   H37  H38
CONECT      C17    3 C16  N3   C14
CONECT      C14    3 C17  C13  H39
CONECT      C13    3 C14  C12  H40
CONECT      C12    3 C15  C13  H41
CONECT      N4     3 C16  C19  C33
CONECT      C33    3 N4   O2   N1
CONECT      O2     1 C33
CONECT      N1     3 C1   C33  H42
CONECT      C7     4 C2   C10  H43  H44
CONECT      O1     1 C11
CONECT      N2     3 C11  H45  H46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C22
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 C14
CONECT      H40    1 C13
CONECT      H41    1 C12
CONECT      H42    1 N1
CONECT      H43    1 C7
CONECT      H44    1 C7
CONECT      H45    1 N2
CONECT      H46    1 N2
END   
HET    19V             87
HETNAM     19V 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2
HETNAM   2 19V S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-
HETNAM   3 19V 3,4-dihydroquinoxaline-1(2H)-carboxamide
FORMUL      19V    C33 H45 N7 O2

RESIDUE   19W     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   OE   H10  H11
CONECT      OE     2 CD   NZ
CONECT      NZ     3 OE   H12  H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NZ
CONECT      H13    1 NZ
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    19W             22
HETNAM     19W 5-(aminooxy)-L-norvaline
FORMUL      19W    C5 H12 N2 O3

RESIDUE   19X     48
CONECT      O29    1 C28
CONECT      C28    3 O29  C22  N27
CONECT      C22    3 C28  C21  C23
CONECT      C21    3 C22  C20  H1
CONECT      N27    2 C28  C26
CONECT      C26    3 N27  C23  H2
CONECT      C23    3 C22  C26  C24
CONECT      C24    3 C23  C25  H3
CONECT      C25    3 C24  C20  H4
CONECT      C20    3 C21  C25  S19
CONECT      S19    2 C20  C10
CONECT      C10    3 S19  N11  N9
CONECT      N11    2 C10  C2
CONECT      C2     3 N11  C3   N1
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   N13  C3
CONECT      N13    3 C8   C17  C14
CONECT      C17    4 N13  C16  H5   H6
CONECT      C16    4 C17  N18  C15  H7
CONECT      N18    3 C16  H8   H9
CONECT      C15    4 C16  C14  H11  H12
CONECT      C14    4 N13  C15  H13  H14
CONECT      C3     3 C2   C8   C4
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   N1   C6
CONECT      N1     3 C2   C5   H15
CONECT      C6     4 C5   C7   H16  H17
CONECT      C7     4 C6   H18  H19  H20
CONECT      H1     1 C21
CONECT      H2     1 C26
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 N18
CONECT      H9     1 N18
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 N1
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
END   
HET    19X             48
HETNAM     19X 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H
HETNAM   2 19X -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-o
HETNAM   3 19X ne
FORMUL      19X    C20 H19 Cl1 N6 O1 S1

RESIDUE   19Y     36
CONECT      O20    1 C19
CONECT      C19    3 O20  C5   H1
CONECT      C5     3 C19  C1   C4
CONECT      C1     3 C5   C21  N2
CONECT      C21    4 C1   C22  H2   H3
CONECT      C22    4 C21  H4   H5   H6
CONECT      C4     3 C5   C6   C3
CONECT      C6     3 C4   O17  N7
CONECT      O17    2 C6   C18
CONECT      C18    4 O17  H7   H8   H9
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   S10
CONECT      N9     2 C8   C3
CONECT      C3     3 C4   N9   N2
CONECT      N2     3 C1   C3   H10
CONECT      S10    2 C8   C11
CONECT      C11    3 S10  C16  C12
CONECT      C16    3 C11  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  N13  H13
CONECT      N13    2 C14  C12
CONECT      C12    3 C11  N13  H14
CONECT      H1     1 C19
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 N2
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C12
END   
HET    19Y             36
HETNAM     19Y 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2
HETNAM   2 19Y ,3-d]pyrimidine-5-carbaldehyde
FORMUL      19Y    C15 H14 N4 O2 S1

RESIDUE   19Z     34
CONECT      N01    3 C06  C11 HN01
CONECT      N02    3 C10 HN02 HN0A
CONECT      N03    3 C09  O20  O21
CONECT      C04    3 C05  C09  H04
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 N01  C05  C07
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C04  C08
CONECT      C10    3 N02  C05  O18
CONECT      C11    4 N01  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C10
CONECT      O19    2 C15 HO19
CONECT      O20    1 N03
CONECT      O21    1 N03
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO19    1 O19
END   
HET    19Z             34
HETNAM     19Z 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
FORMUL      19Z    C14 H13 N3 O4

RESIDUE   1A0     48
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C5   C3
CONECT      C5     3 C4   C6   N1
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   H3   H4   H5
CONECT      N1     3 C5   C2   H6
CONECT      C3     3 C4   C8   C2
CONECT      C8     3 C3   N13  N9
CONECT      N13    3 C8   C17  C14
CONECT      C17    4 N13  C16  H7   H8
CONECT      C16    4 C17  N18  C15  H9
CONECT      N18    3 C16  H10  H11
CONECT      C15    4 C16  C14  H13  H14
CONECT      C14    4 N13  C15  H15  H16
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  S19
CONECT      N11    2 C10  C2
CONECT      C2     3 N1   C3   N11
CONECT      S19    2 C10  C20
CONECT      C20    3 S19  C25  C21
CONECT      C25    3 C20  N24  H17
CONECT      N24    2 C25  C23
CONECT      C23    3 N24  N26  C22
CONECT      N26    2 C23  C27
CONECT      C27    3 N26  C28  H18
CONECT      C28    3 C27  N29  H19
CONECT      N29    2 C28  C22
CONECT      C22    3 C23  N29  C21
CONECT      C21    3 C20  C22  H20
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N1
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C21
END   
HET    1A0             48
HETNAM     1A0 (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsu
HETNAM   2 1A0 lfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-am
HETNAM   3 1A0 ine
FORMUL      1A0    C19 H19 Cl1 N8 S1

RESIDUE   1A1     39
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N7
CONECT      C10    4 C8   C12  C11  H1
CONECT      C12    4 C10  C11  H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      N7     3 C8   C6   H6
CONECT      C6     3 N7   N1   N5
CONECT      N1     2 C6   C2
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   N22  C3
CONECT      N22    3 C4   C26  C23
CONECT      C26    3 N22  C25  H7
CONECT      C25    3 C26  N24  H8
CONECT      N24    2 C25  C23
CONECT      C23    3 N22  N24  H9
CONECT      C3     3 C4   N13  C2
CONECT      N13    2 C3   C14
CONECT      C14    3 N13  S15  C16
CONECT      S15    2 C14  C2
CONECT      C2     3 N1   C3   S15
CONECT      C16    3 C14  C21  C17
CONECT      C21    3 C16  N20  H10
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H11
CONECT      C18    3 C19  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 N7
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C23
CONECT      H10    1 C21
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C17
END   
HET    1A1             39
HETNAM     1A1 N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5
HETNAM   2 1A1 ,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
FORMUL      1A1    C17 H13 N7 O1 S1

RESIDUE   1A2     52
CONECT      C8     4 N8   C13  H81  H82
CONECT      C5     3 N6   C4A  N18
CONECT      N6     2 C5   C7
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C3   C4A  F9
CONECT      C1     3 C2   C8A  F10
CONECT      C3     3 C2   C4   H3
CONECT      C4A    3 C5   C4   C8A
CONECT      C7     4 N6   N8   C11  C15
CONECT      N8     3 C8   C7   C8A
CONECT      C8A    3 C1   C4A  N8
CONECT      F9     1 C4
CONECT      F10    1 C1
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C7   C14 H151 H152
CONECT      C16    3 N13  O17  C19
CONECT      O17    1 C16
CONECT      N18    3 C5  H181 H182
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C25
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C19  C23 H241 H242
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C13    4 C8  H131 H132 H133
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    1A2             52
HETNAM     1A2 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDIN
HETNAM   2 1A2 E-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
FORMUL      1A2    C21 H22 F2 N6 O1

RESIDUE   1A3     37
CONECT      CAH    3 CAE  CAR  H1
CONECT      CAE    3 CAH  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAI  H4
CONECT      CAI    3 CAF  CAR  H5
CONECT      CAR    3 CAH  CAI  CAN
CONECT      CAN    4 CAR  SAW  H6   H7
CONECT      SAW    4 CAN  OAB  OAC  NAO
CONECT      OAB    1 SAW
CONECT      OAC    1 SAW
CONECT      NAO    3 SAW  CAS  H8
CONECT      CAS    3 NAO  CAM  CAJ
CONECT      CAM    3 CAS  CAT  H9
CONECT      CAJ    3 CAS  CAG  H10
CONECT      CAG    3 CAJ  CAK  H11
CONECT      CAK    3 CAG  CAT  H12
CONECT      CAT    3 CAM  CAK  CAU
CONECT      CAU    3 CAT  CAL  NAP
CONECT      CAL    3 CAU  SAQ  H13
CONECT      SAQ    2 CAL  CAV
CONECT      CAV    3 SAQ  OAA  NAP
CONECT      OAA    1 CAV
CONECT      NAP    3 CAU  CAV  H14
CONECT      H1     1 CAH
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAI
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 NAO
CONECT      H9     1 CAM
CONECT      H10    1 CAJ
CONECT      H11    1 CAG
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 NAP
END   
HET    1A3             37
HETNAM     1A3 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phen
HETNAM   2 1A3 ylmethanesulfonamide
FORMUL      1A3    C16 H14 N2 O3 S2

RESIDUE   1A4     31
CONECT      CAI    3 CAD  CAS  H1
CONECT      CAD    3 CAI  CAF  H2
CONECT      CAF    3 CAD  SAN  H3
CONECT      SAN    2 CAF  CAS
CONECT      CAS    3 CAI  SAN  SAU
CONECT      SAU    4 CAS  OAB  OAC  NAL
CONECT      OAB    1 SAU
CONECT      OAC    1 SAU
CONECT      NAL    3 SAU  CAP  H4
CONECT      CAP    3 NAL  CAK  CAG
CONECT      CAK    3 CAP  CAQ  H5
CONECT      CAG    3 CAP  CAE  H6
CONECT      CAE    3 CAG  CAH  H7
CONECT      CAH    3 CAE  CAQ  H8
CONECT      CAQ    3 CAK  CAH  CAR
CONECT      CAR    3 CAQ  CAJ  NAM
CONECT      CAJ    3 CAR  SAO  H9
CONECT      SAO    2 CAJ  CAT
CONECT      CAT    3 SAO  OAA  NAM
CONECT      OAA    1 CAT
CONECT      NAM    3 CAR  CAT  H10
CONECT      H1     1 CAI
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 NAL
CONECT      H5     1 CAK
CONECT      H6     1 CAG
CONECT      H7     1 CAE
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 NAM
END   
HET    1A4             31
HETNAM     1A4 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophe
HETNAM   2 1A4 ne-2-sulfonamide
FORMUL      1A4    C13 H10 N2 O3 S3

RESIDUE   1A5     25
CONECT      OAC    1 CAL
CONECT      CAL    3 OAC  OAJ  NAO
CONECT      OAJ    2 CAL  CAH
CONECT      CAH    4 OAJ  CAI  H1   H2
CONECT      CAI    4 CAH  NAO  H3   H4
CONECT      NAO    3 CAL  CAI  CAN
CONECT      CAN    3 NAO  CAF  CAG
CONECT      CAF    3 CAN  CAD  H5
CONECT      CAD    3 CAF  CAM  H6
CONECT      CAM    3 CAD  CAK  CAE
CONECT      CAK    3 CAM  OAB  NAA
CONECT      OAB    1 CAK
CONECT      NAA    3 CAK  H7   H8
CONECT      CAE    3 CAM  CAG  H9
CONECT      CAG    3 CAN  CAE  H10
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 NAA
CONECT      H8     1 NAA
CONECT      H9     1 CAE
CONECT      H10    1 CAG
END   
HET    1A5             25
HETNAM     1A5 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
FORMUL      1A5    C10 H10 N2 O3

RESIDUE   1A6     27
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    3 CAA  CAF  NAJ
CONECT      CAF    3 CAM  CAN  H4
CONECT      NAJ    2 CAM  OAK
CONECT      OAK    2 NAJ  CAN
CONECT      CAN    3 CAF  OAK  CAG
CONECT      CAG    4 CAN  SAL  H5   H6
CONECT      SAL    2 CAG  CAO
CONECT      CAO    3 SAL  NAH  NAQ
CONECT      NAH    2 CAO  NAI
CONECT      NAI    2 NAH  CAP
CONECT      CAP    3 NAI  NAQ  CAD
CONECT      NAQ    3 CAO  CAP  CAE
CONECT      CAE    3 NAQ  CAC  H7
CONECT      CAC    3 CAE  CAB  H8
CONECT      CAB    3 CAC  CAD  H9
CONECT      CAD    3 CAP  CAB  H10
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAE
CONECT      H8     1 CAC
CONECT      H9     1 CAB
CONECT      H10    1 CAD
END   
HET    1A6             27
HETNAM     1A6 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]tr
HETNAM   2 1A6 iazolo[4,3-a]pyridine
FORMUL      1A6    C11 H10 N4 O1 S1

RESIDUE   1A7     19
CONECT      FAB    1 CAJ
CONECT      CAJ    3 FAB  CAE  CAL
CONECT      CAE    3 CAJ  CAC  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  CAF  H3
CONECT      CAF    3 CAD  CAL  H4
CONECT      CAL    3 CAJ  CAF  CAK
CONECT      CAK    3 CAL  CAG  NAH
CONECT      CAG    3 CAK  SAI  H5
CONECT      SAI    2 CAG  CAM
CONECT      CAM    3 SAI  OAA  NAH
CONECT      OAA    1 CAM
CONECT      NAH    3 CAK  CAM  H6
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 NAH
END   
HET    1A7             19
HETNAM     1A7 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
FORMUL      1A7    C9 H6 F1 N1 O1 S1

RESIDUE   1A8     44
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    4 CAA  CAN  H4   H5
CONECT      CAN    4 CAM  CAT  H6   H7
CONECT      CAT    3 CAN  OAB  NAO
CONECT      OAB    1 CAT
CONECT      NAO    3 CAT  CAU  H8
CONECT      CAU    3 NAO  CAJ  CAK
CONECT      CAJ    3 CAU  CAV  H9
CONECT      CAK    3 CAU  CAW  H10
CONECT      CAW    3 CAK  CAX  CAL
CONECT      CAX    3 CAW  CAI  NAQ
CONECT      CAI    3 CAX  SAS  H11
CONECT      SAS    2 CAI  CAZ
CONECT      CAZ    3 SAS  OAC  NAQ
CONECT      OAC    1 CAZ
CONECT      NAQ    3 CAX  CAZ  H17
CONECT      CAL    3 CAW  CAV  H12
CONECT      CAV    3 CAJ  CAL  NAP
CONECT      NAP    3 CAV  SBA  H13
CONECT      SBA    4 NAP  OAD  OAE  CAY
CONECT      OAD    1 SBA
CONECT      OAE    1 SBA
CONECT      CAY    3 SBA  SAR  CAH
CONECT      SAR    2 CAY  CAG
CONECT      CAG    3 SAR  CAF  H14
CONECT      CAF    3 CAG  CAH  H15
CONECT      CAH    3 CAY  CAF  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 NAO
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAL
CONECT      H13    1 NAP
CONECT      H14    1 CAG
CONECT      H15    1 CAF
CONECT      H16    1 CAH
CONECT      H17    1 NAQ
END   
HET    1A8             44
HETNAM     1A8 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-
HETNAM   2 1A8 2-ylsulfonyl)amino]phenyl}butanamide
FORMUL      1A8    C17 H17 N3 O4 S3

RESIDUE   1A9     57
CONECT      CAP    4 CAM  CBE  H1   H2
CONECT      CAM    4 CAP  CAL  H3   H4
CONECT      CAL    4 CAM  CAN  H5   H6
CONECT      CAN    4 CAL  CAQ  H7   H23
CONECT      CAQ    4 CAN  CBE  H8   H24
CONECT      CBE    4 CAP  CAQ  CAR  H9
CONECT      CAR    4 CBE  CAO  H10  H11
CONECT      CAO    4 CAR  CAX  H12  H13
CONECT      CAX    3 CAO  OAA  NAS
CONECT      OAA    1 CAX
CONECT      NAS    3 CAX  CAY  H14
CONECT      CAY    3 NAS  CAI  CAJ
CONECT      CAI    3 CAY  CAZ  H15
CONECT      CAJ    3 CAY  CBA  H16
CONECT      CBA    3 CAJ  CBB  CAK
CONECT      CBB    3 CBA  CAH  NAU
CONECT      CAH    3 CBB  SAW  H17
CONECT      SAW    2 CAH  CBD
CONECT      CBD    3 SAW  OAB  NAU
CONECT      OAB    1 CBD
CONECT      NAU    3 CBB  CBD  H25
CONECT      CAK    3 CBA  CAZ  H18
CONECT      CAZ    3 CAI  CAK  NAT
CONECT      NAT    3 CAZ  SBF  H19
CONECT      SBF    4 NAT  OAC  OAD  CBC
CONECT      OAC    1 SBF
CONECT      OAD    1 SBF
CONECT      CBC    3 SBF  SAV  CAG
CONECT      SAV    2 CBC  CAF
CONECT      CAF    3 SAV  CAE  H20
CONECT      CAE    3 CAF  CAG  H21
CONECT      CAG    3 CBC  CAE  H22
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAQ
CONECT      H9     1 CBE
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 NAS
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 CAK
CONECT      H19    1 NAT
CONECT      H20    1 CAF
CONECT      H21    1 CAE
CONECT      H22    1 CAG
CONECT      H23    1 CAN
CONECT      H24    1 CAQ
CONECT      H25    1 NAU
END   
HET    1A9             57
HETNAM     1A9 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-
HETNAM   2 1A9 5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
FORMUL      1A9    C22 H25 N3 O4 S3

RESIDUE   1AA     61
CONECT      O1     1 C1
CONECT      C1     3 O1   N4   N2
CONECT      N4     2 C1   C9'
CONECT      C9'    3 N4   N3   C8'
CONECT      N3     3 C9' HN31 HN32
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  N2   H7'
CONECT      N2     3 C1   C7'  C2
CONECT      C2     4 N2   O2'  C3   H2
CONECT      O2'    2 C2   C5
CONECT      C3     4 C2   O4'  C4   H3
CONECT      O4'    2 C3   H4'
CONECT      C4     4 C3   O3'  C5   H4
CONECT      O3'    2 C4   H6
CONECT      C5     4 O2'  C4   C6   H5
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   P1
CONECT      P1     4 O2   O1'  O9   O3
CONECT      O1'    1 P1
CONECT      O9     2 P1   HO9
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O8   O7   O4
CONECT      O8     1 P2
CONECT      O7     2 P2   HO7
CONECT      O4     2 P2   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C1'
CONECT      O6     1 C9
CONECT      C1'    3 C9   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H1
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  N1
CONECT      N1     3 C6' HN11 HN12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4'    1 O4'
CONECT      H4     1 C4
CONECT      H6     1 O3'
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      HO9    1 O9
xxCONECT      HO7    1 O7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 C4'
CONECT      H5'    1 C5'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    1AA             61
HETNAM     1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO
HETNAM   2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE
FORMUL      1AA    C18 H24 N4 O13 P2

RESIDUE   1AB     20
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     3 C2   C5   HN1
CONECT      C5     4 C4   N1   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    1AB             20
HETNAM     1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL
FORMUL      1AB    C5 H11 N1 O3

RESIDUE   1AC     14
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CA   HG1  HG2
CONECT      CA     4 CB   CG   C    N
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    1AC             14
HETNAM     1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID
FORMUL      1AC    C4 H7 N1 O2

RESIDUE   1AD     44
CONECT      C2     4 C5   C6   N1   H2
CONECT      C3     4 C7   C8   N1   H3
CONECT      C4     3 C9   N1   O10
CONECT      C5     4 C2   C7   H51  H52
CONECT      C6     2 C2   C11
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     4 C3   N12  H81  H82
CONECT      C9     4 C4   C13  N14  H9
CONECT      N1     3 C2   C3   C4
CONECT      O10    1 C4
CONECT      C11    2 C6   C15
CONECT      N12    3 C8  H121 H122
CONECT      C13    4 C9   C16  C17  H13
CONECT      N14    3 C9  H141 H142
CONECT      C15    4 C11 H151 H152 H153
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    4 C13  C19 H171 H172
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C17  C18 H191 H192
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    1AD             44
HETNAM     1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI
HETNAM   2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      1AD    C15 H25 N3 O1

RESIDUE   1AE     24
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   O7   H62
CONECT      O7     2 C6   P
CONECT      P      4 O7   O8   O9   O10
CONECT      O8     2 P    HO8
CONECT      O9     1 P
CONECT      O10    2 P   HO10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
CONECT      H62    1 C6
xxCONECT     HO10    1 O10
xxCONECT      HO8    1 O8
END   
HET    1AE             24
HETSYN     1AE 2,3-DIKETOHEXANE 1-PHOSPHATE
HETNAM     1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE
FORMUL      1AE    C6 H11 O6 P1

RESIDUE   1AF     69
CONECT      C1     4 C2   C5   H34  H35
CONECT      C2     4 C1   C3   H37  H36
CONECT      C3     4 C2   C4   H39  H38
CONECT      C4     4 C3   C5   H41  H40
CONECT      C5     4 C1   C4   N6   H42
CONECT      N6     3 C5   C7   H43
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   H44  H45
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  H48
CONECT      C13    3 C12  C14  H49
CONECT      C10    3 C9   C11  H46
CONECT      C11    3 C10  C14  H47
CONECT      C14    3 C13  C11  C15
CONECT      C15    3 C14  C17  C16
CONECT      C17    3 C15  O18  H51
CONECT      O18    2 C17  C19
CONECT      C16    3 C15  C19  H50
CONECT      C19    3 O18  C16  C20
CONECT      C20    3 C19  C23  C21
CONECT      C23    3 C20  C24  H54
CONECT      C24    3 C23  C25  H55
CONECT      C21    3 C20  C22  H52
CONECT      C22    3 C21  C25  H53
CONECT      C25    3 C24  C22  C26
CONECT      C26    4 C25  N27  N28  H26
CONECT      N27    3 C26  H56  H57
CONECT      N28    3 C26  C29  H58
CONECT      C29    4 N28  C30  C33  H59
CONECT      C30    4 C29  C31  H60  H61
CONECT      C31    4 C30  C32  H62  H63
CONECT      C32    4 C31  C33  H64  H65
CONECT      C33    4 C29  C32  H67  H66
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H37    1 C2
CONECT      H36    1 C2
CONECT      H39    1 C3
CONECT      H38    1 C3
CONECT      H41    1 C4
CONECT      H40    1 C4
CONECT      H42    1 C5
CONECT      H43    1 N6
CONECT      H7     1 C7
CONECT      H44    1 N8
CONECT      H45    1 N8
CONECT      H48    1 C12
CONECT      H49    1 C13
CONECT      H46    1 C10
CONECT      H47    1 C11
CONECT      H51    1 C17
CONECT      H50    1 C16
CONECT      H54    1 C23
CONECT      H55    1 C24
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H26    1 C26
CONECT      H56    1 N27
CONECT      H57    1 N27
CONECT      H58    1 N28
CONECT      H59    1 C29
CONECT      H60    1 C30
CONECT      H61    1 C30
CONECT      H62    1 C31
CONECT      H63    1 C31
CONECT      H64    1 C32
CONECT      H65    1 C32
CONECT      H67    1 C33
CONECT      H66    1 C33
END   
HET    1AF             69
HETNAM     1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      1AF    C28 H36 N4 O1

RESIDUE   1AG     65
CONECT      C01    3 O01  C02  O03
CONECT      O01    2 C01  C21
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      O03    1 C01
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 O01  C22  H21 H21A
CONECT      C22    4 C21  C23  O26  H22
CONECT      C23    4 C22  O27  H23  H38
CONECT      O26    2 C22 HO26
CONECT      O27    2 C23  H37
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO26    1 O26
CONECT      H37    1 O27
CONECT      H38    1 C23
END   
HET    1AG             65
HETNAM     1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,1
HETNAM   2 1AG 4-tetraenoate
FORMUL      1AG    C23 H38 O4

RESIDUE   1AH     86
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  BR
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C1   N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 O11  N12  C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  C86
CONECT      C43    4 C42 H431 H432 H433
CONECT      C1     4 C4   C22  O6   C10
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      BR     1 C36
CONECT      C86    4 C42 H861 H862 H863
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
END   
HET    1AH             86
HETNAM     1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      1AH    C34 H41 Br1 N4 O6

RESIDUE   1AI     48
CONECT      C11    4 C12  N10  H1   H2
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  H6
CONECT      C18    4 C13  H7   H8   H9
CONECT      C19    4 C20  N9   H10  H11
CONECT      C2     3 C3   C7   N1
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C20  C24  H15
CONECT      C26    4 C21  H16  H17  H18
CONECT      C3     3 C2   N10  N4
CONECT      C5     3 C6   N4   H19
CONECT      C6     3 C5   N1   H20
CONECT      C7     3 C2   N9   O8
CONECT      N1     2 C2   C6
CONECT      N10    3 C11  C3   H21
CONECT      N4     2 C3   C5
CONECT      N9     3 C19  C7   H22
CONECT      O8     1 C7
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 N10
CONECT      H22    1 N9
END   
HET    1AI             48
HETNAM     1AI ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methyl
HETNAM   2 1AI amino]pyrazine-2-carboxamide
FORMUL      1AI    C21 H22 N4 O1

RESIDUE   1AJ     27
CONECT      CAH    4 CAG  NAO  H1   H9
CONECT      CAG    4 CAH  CAN  H2   H10
CONECT      CAN    3 CAG  SAK  CAM
CONECT      SAK    2 CAN  CAC
CONECT      CAC    3 SAK  CAD  H3
CONECT      CAD    3 CAC  CAM  H4
CONECT      CAM    3 CAN  CAD  CAI
CONECT      CAI    4 CAM  NAO  H5   H11
CONECT      NAO    3 CAH  CAI  CAL
CONECT      CAL    3 NAO  OAA  NAP
CONECT      OAA    1 CAL
CONECT      NAP    3 CAL  CAE  CAF
CONECT      CAE    3 NAP  CAB  H6
CONECT      CAB    3 CAE  NAJ  H7
CONECT      NAJ    2 CAB  CAF
CONECT      CAF    3 NAP  NAJ  H8
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAI
CONECT      H6     1 CAE
CONECT      H7     1 CAB
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAI
END   
HET    1AJ             27
HETNAM     1AJ 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-
HETNAM   2 1AJ yl)methanone
FORMUL      1AJ    C11 H11 N3 O1 S1

RESIDUE   1AK     53
CONECT      CL1    1 C06
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 CL1  C01  C05
CONECT      N08    3 C05  C09  C12
CONECT      C09    3 N08  N10  C28
CONECT      N10    2 C09  N11
CONECT      N11    2 N10  C12
CONECT      C12    3 N08  N11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  O27
CONECT      N16    2 C15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  O27
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      O27    2 C15  C18
CONECT      C28    3 C09  C29  N33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S34
CONECT      C32    3 C31  N33  H32
CONECT      N33    2 C28  C32
CONECT      S34    4 C31  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34  H37 H37A H37B
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    1AK             53
HETNAM     1AK 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)py
HETNAM   2 1AK ridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadia
HETNAM   3 1AK zol-2-yl}benzonitrile
FORMUL      1AK    C25 H16 Cl1 N7 O3 S1

RESIDUE   1AL     19
CONECT      C1     3 O2   N3   N4
CONECT      O2     1 C1
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C1   C8   HN4
CONECT      C5     3 O6   O7   C8
CONECT      O6     1 C5
CONECT      O7     1 C5
CONECT      C8     4 N4   C5   N12  H8
CONECT      C9     3 O10  N11  N12
CONECT      O10    1 C9
CONECT      N11    3 C9  H111 H112
CONECT      N12    3 C8   C9   H12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
END   
HET    1AL             19
HETSYN     1AL DIUREIDO-ACETATE
HETNAM     1AL ALLANTOATE ION
FORMUL      1AL    C4 H7 N4 O4 1-

RESIDUE   1AM     54
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H2
CONECT      C04    3 C03  C05  N13
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H3
CONECT      N07    3 C05  C08  C12
CONECT      C08    4 N07  C09  H4   H5
CONECT      C09    4 C08  N10  H6   H7
CONECT      N10    3 C09  C11  H8
CONECT      C11    4 N10  C12  H10  H11
CONECT      C12    4 N07  C11  H12  H13
CONECT      N13    3 C04  C14  H14
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  N17  C20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  N21
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H15
CONECT      N21    3 C18  C22  C25
CONECT      C22    3 N21  C23  O30
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    4 N21  C24  H16  H17
CONECT      C26    3 C23  C27  H18
CONECT      C27    3 C26  C28  O31
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C24  C28  H20
CONECT      O30    1 C22
CONECT      O31    2 C27  C32
CONECT      C32    4 O31  H21  H22  H23
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 N10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 N13
CONECT      H15    1 C20
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    1AM             54
HETNAM     1AM 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(
HETNAM   2 1AM piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
FORMUL      1AM    C22 H22 N6 O3 S1

RESIDUE   1AN     14
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C3     3 C4   C2   HC3
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   F2
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   HN1  HN2
CONECT      F2     1 C2
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    1AN             14
HETNAM     1AN 2-FLUOROANILINE
FORMUL      1AN    C6 H6 F1 N1

RESIDUE   1AO     49
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N13
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H4
CONECT      N07    3 C05  C08  C12
CONECT      C08    4 N07  C09  H5   H6
CONECT      C09    4 C08  N10  H7   H8
CONECT      N10    3 C09  C11  H9
CONECT      C11    4 N10  C12  H11  H12
CONECT      C12    4 N07  C11  H13  H14
CONECT      N13    3 C04  C14  H15
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  N17  C20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  N21
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H16
CONECT      N21    3 C18  N22  C29
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  C24  H17
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 N21  C24  C28
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 N10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N13
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
END   
HET    1AO             49
HETNAM     1AO 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-th
HETNAM   2 1AO iazole-4-carboxamide
FORMUL      1AO    C21 H20 N6 O1 S1

RESIDUE   1AP     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H81
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  HN61 HN62
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H52  H51
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H11
CONECT      C2'    4 C1'  C3'  H21  H22
CONECT      C3'    4 C4'  C2'  O3'  H31
CONECT      O3'    2 C3' HO31
CONECT      OP3    2 P    H3P
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
xxCONECT      H1P    1 OP1
CONECT      H52    1 C5'
CONECT      H51    1 C5'
CONECT      H4     1 C4'
CONECT      H11    1 C1'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H31    1 C3'
CONECT     HO31    1 O3'
xxCONECT      H3P    1 OP3
END   
HET    1AP             38
HETNAM     1AP 2,6-DIAMINOPURINE NUCLEOTIDE
FORMUL      1AP    C10 H15 N6 O6 P1

RESIDUE   1AQ     88
CONECT      N40    3 C41  C37  H34
CONECT      C41    4 N40  H36  H37  H38
CONECT      C37    4 N40  C39  C35  H30
CONECT      C39    4 C37  H31  H32  H33
CONECT      C35    3 C37  O36  N34
CONECT      O36    1 C35
CONECT      C30    3 O31  C32  N10
CONECT      O31    1 C30
CONECT      C32    4 C30  N34  C42  H28
CONECT      N34    3 C35  C32  H29
CONECT      C42    4 C32  C43  C49  H39
CONECT      C43    4 C42  C44  H40  H41
CONECT      C44    4 C43  C45  H42  H43
CONECT      C45    4 C44  F46  F47  C48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      C48    4 C45  C49  H44  H45
CONECT      C49    4 C42  C48  H46  H47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O3   H4   H5
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C6   C15  H6
CONECT      C6     4 C4   C7   H7   H8
CONECT      C7     4 C6   C9   N14  H9
CONECT      C9     4 C7   N10  H10  H11
CONECT      N10    3 C30  C9   C11
CONECT      C11    4 N10  C13  C16  H12
CONECT      C13    4 C11  N14  H13  H14
CONECT      N14    3 C7   C13  C15
CONECT      C15    4 C4   N14  H16  H17
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C21  C29  H19
CONECT      C21    4 C19  C22  H20  H21
CONECT      C22    4 C21  O23  H22  H23
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C19  C24  C28
CONECT      H34    1 N40
CONECT      H36    1 C41
CONECT      H37    1 C41
CONECT      H38    1 C41
CONECT      H30    1 C37
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H28    1 C32
CONECT      H29    1 N34
CONECT      H39    1 C42
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 C44
CONECT      H43    1 C44
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 C49
CONECT      H47    1 C49
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
END   
HET    1AQ             88
HETNAM     1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-me
HETNAM   2 1AQ thyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chro
HETNAM   3 1AQ men-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-car
HETNAM   4 1AQ boxamide
FORMUL      1AQ    C31 H45 F2 N5 O5

RESIDUE   1AR     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   CC3  C4
CONECT      O3     2 C3   HO3
CONECT      CC3    4 C3  HM31 HM32 HM33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4 HM41 HM42 HM43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT     HM31    1 CC3
CONECT     HM32    1 CC3
CONECT     HM33    1 CC3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    1AR             30
HETNAM     1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP
HETNAM   2 1AR YRANOSE
FORMUL      1AR    C9 H16 O5

RESIDUE   1AS     77
CONECT      O22    2 C23  C1
CONECT      C21    4 C16  H1   H2   H3
CONECT      C23    4 O22  H4   H5   H6
CONECT      C25    4 C6   C26  H7   H8
CONECT      C28    4 C27  H9   H10  H11
CONECT      C32    4 C33  O30  H12  H13
CONECT      C38    3 C31  C39  C43
CONECT      C35    3 C34  O36  O37
CONECT      C34    3 C35  C33  H14
CONECT      C33    3 C32  C34  H15
CONECT      C17    3 C16  C18  H16
CONECT      C16    4 C21  C17  O15  C20
CONECT      C12    3 C13  C11  O15
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C9   O30
CONECT      C18    3 C17  C13  H17
CONECT      C5     3 C4   C6   C10
CONECT      C4     3 C5   C3   O7
CONECT      C3     3 C4   C2   H18
CONECT      C6     3 C25  C5   C1
CONECT      C2     3 C3   C1   O24
CONECT      C1     3 O22  C6   C2
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C5   C9   O19
CONECT      C11    3 C12  C8   H19
CONECT      O15    2 C16  C12
CONECT      O19    1 C10
CONECT      C20    4 C16  H20  H21  H22
CONECT      O24    2 C2   C31
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C28  C26  C29
CONECT      C29    4 C27  H24  H25  H26
CONECT      O30    2 C32  C14
CONECT      C31    4 C38  O24  H27  H28
CONECT      O36    1 C35
CONECT      O37    2 C35  H29
CONECT      C39    3 C38  C40  H30
CONECT      C40    3 C39  C41  H31
CONECT      C41    3 C40  C42  F44
CONECT      C42    3 C41  C43  H32
CONECT      C43    3 C38  C42  H33
CONECT      F44    1 C41
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C34
CONECT      H15    1 C33
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C3
CONECT      H19    1 C11
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C26
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 O37
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C42
CONECT      H33    1 C43
END   
HET    1AS             77
HETNAM     1AS (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dim
HETNAM   2 1AS ethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2
HETNAM   3 1AS -b]xanthen-5-yl]oxybut-2-enoic acid
FORMUL      1AS    C35 H33 F1 O8

RESIDUE   1AT     74
CONECT      C5N    4 C4N  H1   H2   C7
CONECT      C4N    4 C5N  C3N  H4   H5
CONECT      C3N    4 C4N  C2N  H6   H7
CONECT      C2N    4 C3N  C1N  H8   H9
CONECT      C1N    3 C2N  O1N  O6
CONECT      O1N    1 C1N
CONECT      O6     2 C1N  C6
CONECT      C6     4 O6   C5   H10  H11
CONECT      C5     4 C6   C4   O5   H12
CONECT      C4     4 C5   C3   O4   H13
CONECT      C3     4 C4   C2   O3   H14
CONECT      C2     4 C3   C1   O2   H15
CONECT      C1     4 C2   O5   O1   H16
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C2'
CONECT      C2'    4 O1   C3'  O2'  C1'
CONECT      C3'    4 C2'  C4'  O3'  H17
CONECT      C4'    4 C3'  C5'  O4'  H18
CONECT      C5'    4 C4'  O2'  C6'  H19
CONECT      O2'    2 C2'  C5'
CONECT      C6'    4 C5'  O6'  H20  H21
CONECT      O6'    2 C6'  H22
CONECT      O4'    2 C4'  H23
CONECT      O3'    2 C3'  H24
CONECT      C1'    4 C2'  O1'  H25  H26
CONECT      O1'    2 C1'  H27
CONECT      O2     2 C2   H28
CONECT      O3     2 C3   H29
CONECT      O4     2 C4   H30
CONECT      H1     1 C5N
CONECT      H2     1 C5N
CONECT      H4     1 C4N
CONECT      H5     1 C4N
CONECT      H6     1 C3N
CONECT      H7     1 C3N
CONECT      H8     1 C2N
CONECT      H9     1 C2N
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C3'
CONECT      H18    1 C4'
CONECT      H19    1 C5'
CONECT      H20    1 C6'
CONECT      H21    1 C6'
CONECT      H22    1 O6'
CONECT      H23    1 O4'
CONECT      H24    1 O3'
CONECT      H25    1 C1'
CONECT      H26    1 C1'
CONECT      H27    1 O1'
CONECT      H28    1 O2
CONECT      H29    1 O3
CONECT      H30    1 O4
CONECT      C7     4 C5N  C8   H3   H31
CONECT      C8     4 C7   C9   H32  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  H38  H39  H40
CONECT      H3     1 C7
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
END   
HET    1AT             74
HETNAM     1AT beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyrano
HETNAM   2 1AT side
FORMUL      1AT    C22 H40 O12

RESIDUE   1AU     55
CONECT      CBB    3 CAO  CBA  CAX
CONECT      CAO    3 CBB  CAG  HAO
CONECT      CAG    3 CAO  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    3 CAF  CBA  HAM
CONECT      CBA    3 CBB  CAM  CAN
CONECT      CAN    3 CBA  CAI  HAN
CONECT      CAI    3 CAN  CAL  HAI
CONECT      CAL    3 CAI  CAX  HAL
CONECT      CAX    3 CBB  CAL  NAS
CONECT      NAS    3 CAX  CAU HNAS
CONECT      CAU    3 NAS  OAE  NAT
CONECT      OAE    1 CAU
CONECT      NAT    3 CAU  CAZ HNAT
CONECT      CAZ    3 NAT  CAQ  NBC
CONECT      CAQ    3 CAZ  CAY  HAQ
CONECT      CAY    3 CAQ  CBD  NAR
CONECT      CBD    4 CAY  CAB  CAC  CAA
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA HACB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      NAR    2 CAY  NBC
CONECT      NBC    3 CAZ  NAR  CAW
CONECT      CAW    3 NBC  CAP  CAK
CONECT      CAP    3 CAW  CAV  HAP
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAP  CAJ  NAD
CONECT      NAD    3 CAV HNAD HNAA
CONECT      HAO    1 CAO
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
CONECT      HAQ    1 CAQ
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
END   
HET    1AU             55
HETSYN     1AU 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-n
HETSYN   2 1AU aphthalen-1-yl-urea
HETNAM     1AU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-na
HETNAM   2 1AU phthalen-1-ylurea
FORMUL      1AU    C24 H25 N5 O1

RESIDUE   1AV     30
CONECT      N7     3 C6   H1   H2
CONECT      C6     3 N7   N1   N5
CONECT      N1     2 C6   C2
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   N8   C3
CONECT      N8     3 C4   C12  C9
CONECT      C12    3 N8   C11  H3
CONECT      C11    3 C12  N10  H4
CONECT      N10    2 C11  C9
CONECT      C9     3 N8   N10  H5
CONECT      C3     3 C4   N13  C2
CONECT      N13    2 C3   C14
CONECT      C14    3 N13  S15  C16
CONECT      S15    2 C14  C2
CONECT      C2     3 N1   C3   S15
CONECT      C16    3 C14  C21  C17
CONECT      C21    3 C16  N20  H6
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C21
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C17
END   
HET    1AV             30
HETNAM     1AV 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-
HETNAM   2 1AV d]pyrimidin-5-amine
FORMUL      1AV    C13 H9 N7 S1

RESIDUE   1AW     49
CONECT      CBB    3 CBA  CAX  HBB
CONECT      CBA    3 CBB  CAN  HBA
CONECT      CAN    3 CBA  CAI  HAN
CONECT      CAI    3 CAN  CAL  HAI
CONECT      CAL    3 CAI  CAX  HAL
CONECT      CAX    3 CBB  CAL  NAS
CONECT      NAS    3 CAX  CAU HNAS
CONECT      CAU    3 NAS  OAE  NAT
CONECT      OAE    1 CAU
CONECT      NAT    3 CAU  CAZ HNAT
CONECT      CAZ    3 NAT  CAQ  NBC
CONECT      CAQ    3 CAZ  CAY  HAQ
CONECT      CAY    3 CAQ  CBD  NAR
CONECT      CBD    4 CAY  CAB  CAC  CAA
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA HACB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      NAR    2 CAY  NBC
CONECT      NBC    3 CAZ  NAR  CAW
CONECT      CAW    3 NBC  CAP  CAK
CONECT      CAP    3 CAW  CAV  HAP
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAP  CAJ  NAD
CONECT      NAD    3 CAV HNAD HNAA
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
CONECT      HAQ    1 CAQ
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
END   
HET    1AW             49
HETSYN     1AW 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-p
HETSYN   2 1AW henyl-urea
HETNAM     1AW 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-ph
HETNAM   2 1AW enylurea
FORMUL      1AW    C20 H23 N5 O1

RESIDUE   1AX     25
CONECT      OAA    2 CAE  H1
CONECT      CAE    4 OAA  CAJ  H2   H3
CONECT      CAJ    4 CAE  OAC  CAG  H4
CONECT      OAC    2 CAJ  H5
CONECT      CAG    4 CAJ  OAI  H6   H7
CONECT      OAI    2 CAG  CAH
CONECT      CAH    4 OAI  CAK  H8   H9
CONECT      CAK    4 CAH  OAD  CAF  H10
CONECT      OAD    2 CAK  H11
CONECT      CAF    4 CAK  OAB  H12  H13
CONECT      OAB    2 CAF  H14
CONECT      H1     1 OAA
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAJ
CONECT      H5     1 OAC
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAK
CONECT      H11    1 OAD
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 OAB
END   
HET    1AX             25
HETNAM     1AX (2R,2'R)-3,3'-oxydipropane-1,2-diol
FORMUL      1AX    C6 H14 O5

RESIDUE   1AY     64
CONECT      C3     3 C5   C4   N2
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C4     3 C3   N25  N9
CONECT      N2     2 C3   C1
CONECT      CL8    1 C7
CONECT      C7     3 C6   CL8  C1
CONECT      C1     3 N2   C7   H3
CONECT      N25    2 C4   C23
CONECT      C23    3 N25  C24  C21
CONECT      C24    4 C23  H4   H5   H6
CONECT      N9     2 C4   C10
CONECT      C10    3 N9   C21  N11
CONECT      C21    3 C23  C10  CL2
CONECT      CL2    1 C21
CONECT      N11    3 C10  C12  H7
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  N15  H10
CONECT      C14    3 C13  C26  C30
CONECT      C26    3 C14  C27  H11
CONECT      C27    3 C26  C28  H12
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C28  C30  H14
CONECT      C30    3 C14  C29  H15
CONECT      N15    3 C13  C16  H16
CONECT      C16    4 N15  C17  H18  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C31  H24  H25
CONECT      C31    3 C19  C36  C32
CONECT      C36    3 C31  C35  H26
CONECT      C35    3 C36  C34  H27
CONECT      C34    3 C35  C33  H28
CONECT      C33    3 C34  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 N11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 N15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C36
CONECT      H27    1 C35
CONECT      H28    1 C34
CONECT      H29    1 C33
CONECT      H30    1 C32
END   
HET    1AY             64
HETNAM     1AY (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpy
HETNAM   2 1AY rimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-d
HETNAM   3 1AY iamine
FORMUL      1AY    C28 H29 Cl2 N5

RESIDUE   1AZ     47
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   C6
CONECT      N1     3 C5   C4   C15
CONECT      C4     4 N1   C3  H41C H42C
CONECT      C3     3 C4   C2   C16
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   CL1  C18
CONECT      CL1    1 C1
CONECT      C16    3 C3   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C1   C17  CL2
CONECT      CL2    1 C18
CONECT      C6     3 C5   N2   C13
CONECT      N2     3 C6   C7   C8
CONECT      C7     4 N2  H71C H72C H73C
CONECT      C8     3 N2   N4   N3
CONECT      N4     2 C8   C13
CONECT      C13    3 C6   N4   N5
CONECT      N5     3 C13  C14  C15
CONECT      C14    4 N5  H141 H142 H143
CONECT      C15    3 N1   N5   O3
CONECT      O3     1 C15
CONECT      N3     3 C8   C9   C12
CONECT      C9     4 N3   C10 H91C H92C
CONECT      C10    4 C9   O2  H101 H102
CONECT      O2     2 C10  C11
CONECT      C11    4 O2   C12 H111 H112
CONECT      C12    4 N3   C11 H121 H122
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    1AZ             47
HETNAM     1AZ 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,
HETNAM   2 1AZ 7-dihydro-1H-purine-2,6-dione
FORMUL      1AZ    C18 H19 Cl2 N5 O3

RESIDUE   1B0     59
CONECT      O24    1 C23
CONECT      C23    3 O24  N4   C25
CONECT      N4     3 C23  C5   H4
CONECT      C5     4 N4   C13  C6   H5
CONECT      C13    3 C5   N15  O14
CONECT      N15    3 C13  C17  C16
CONECT      C17    3 N15  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C16    4 N15 H161 H162 H163
CONECT      O14    1 C13
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      C25    4 C23  C1  H251 H252
CONECT      C1     3 C25  C26  C2
CONECT      C26    3 C1   C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  N3
CONECT      N3     3 C27  C2   H3
CONECT      C2     3 C1   N3   C32
CONECT      C32    4 C2  H321 H322 H323
CONECT      H4     1 N4
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H3     1 N3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    1B0             59
HETNAM     1B0 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHEN
HETNAM   2 1B0 YL-L-PHENYLALANINAMIDE
FORMUL      1B0    C27 H27 N3 O2

RESIDUE   1B1     45
CONECT      C1     4 N1   C4   C5   N17
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N3   C18
CONECT      C4     4 C1   C13  C12  H4
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N3     3 C2  H31N H32N
CONECT      C11    4 C18 H111 H112 H113
CONECT      C13    4 C4   C12 H131 H132
CONECT      C12    4 C4   C13 H121 H122
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N5   H17
CONECT      C19    3 C14  N5   H19
CONECT      C21    2 C16  C22
CONECT      N17    2 C1   C18
CONECT      N5     2 C17  C19
CONECT      C18    3 C2   C11  N17
CONECT      C22    2 C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      H4     1 C4
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    1B1             45
HETNAM     1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyrid
HETNAM   2 1B1 in-3-yl)phenyl]-2H-imidazol-4-amine
FORMUL      1B1    C21 H20 N4

RESIDUE   1B2     44
CONECT      O8     1 C4
CONECT      C4     3 O8   C3   N5
CONECT      C3     4 C4   C2   N7   H1
CONECT      C2     4 C3   C1   O6   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      O6     2 C2   H6
CONECT      N7     3 C3   H7   H8
CONECT      N5     3 C4   S9   H10
CONECT      S9     4 N5   O10  O11  C12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      C12    3 S9   C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H14
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C26  C21
CONECT      C26    3 C20  N25  H16
CONECT      N25    3 C26  N24  H17
CONECT      N24    2 N25  C21
CONECT      C21    3 C20  N24  C22
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 N7
CONECT      H10    1 N5
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C26
CONECT      H17    1 N25
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    1B2             44
HETNAM     1B2 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
FORMUL      1B2    C17 H18 N4 O4 S1

RESIDUE   1B3     47
CONECT      CL2    1 C25
CONECT      C25    3 CL2  N24  N26
CONECT      N24    2 C25  C22
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  C21
CONECT      N28    3 C27  H1   H2
CONECT      C21    3 C27  C22  C20
CONECT      C22    3 N24  C21  C23
CONECT      C23    3 C22  C18  H3
CONECT      C20    3 C21  C19  H4
CONECT      C19    3 C20  C18  H5
CONECT      C18    3 C23  C19  C16
CONECT      C16    3 C18  C17  C15
CONECT      C17    3 C16  C12  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C17  C13  S9
CONECT      S9     4 C12  O10  O11  N5
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N5     3 S9   C4   H10
CONECT      C4     3 N5   O8   C3
CONECT      O8     1 C4
CONECT      C3     4 C4   N7   C2   H11
CONECT      N7     3 C3   H12  H13
CONECT      C2     4 C3   C1   O6   H15
CONECT      C1     4 C2   H16  H17  H18
CONECT      O6     2 C2   H19
CONECT      H1     1 N28
CONECT      H2     1 N28
CONECT      H3     1 C23
CONECT      H4     1 C20
CONECT      H5     1 C19
CONECT      H6     1 C17
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 N5
CONECT      H11    1 C3
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 O6
END   
HET    1B3             47
HETNAM     1B3 N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}
HETNAM   2 1B3 -L-threoninamide
FORMUL      1B3    C18 H18 Cl1 N5 O4 S1

RESIDUE   1B4     49
CONECT      C1     3 C4   C11  C15
CONECT      N2     2 C3   C6
CONECT      C3     3 N2   C4   H1
CONECT      C4     3 C1   C3   N5
CONECT      N5     2 C4   C7
CONECT      C6     3 N2   C7   N10
CONECT      C7     3 N5   C6   C8
CONECT      C8     3 C7   C9   C22
CONECT      C9     3 C8   N10  H2
CONECT      N10    3 C6   C9   H3
CONECT      C11    3 C1   C12  H4
CONECT      C12    3 C11  C13  O16
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C1   C14  H5
CONECT      O16    2 C12  C17
CONECT      C17    4 O16  H6   H7   H8
CONECT      O18    2 C13  C19
CONECT      C19    4 O18  H9   H10  H11
CONECT      O20    2 C14  C21
CONECT      C21    4 O20  H12  H13  H14
CONECT      C22    3 C8   N23  O24
CONECT      N23    3 C22  C25  H15
CONECT      O24    1 C22
CONECT      C25    4 N23  C26  C27  H16
CONECT      C26    4 C25  H17  H18  H19
CONECT      C27    4 C25  H20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 N10
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
END   
HET    1B4             49
HETNAM     1B4 N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2
HETNAM   2 1B4 ,3-b]pyrazine-7-carboxamide
FORMUL      1B4    C19 H22 N4 O4

RESIDUE   1B5     43
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   N3   C10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   N6   N9
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   C11
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C5   C8   H3
CONECT      C10    3 C2   N15  C18
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H4
CONECT      C14    4 N13  C25  C26  H5
CONECT      N15    2 C10  N16
CONECT      N16    3 N15  C17  C23
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C10  C17  C22
CONECT      C19    3 C17  C20  H6
CONECT      C20    3 C19  C21  CL2
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C18  C21  H8
CONECT      C23    4 N16  H9   H10  H11
CONECT      CL2    1 C20
CONECT      C25    4 C14  H12  H13  H14
CONECT      C26    4 C14  H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 N13
CONECT      H5     1 C14
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
END   
HET    1B5             43
HETNAM     1B5 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5
HETNAM   2 1B5 H-pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      1B5    C18 H17 Cl1 N6 O1

RESIDUE   1B6     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   N4   C10
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 N1   C5   N9
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C6   C8   H3
CONECT      C10    3 C3   N17  C20
CONECT      C11    3 C7   N12  O13
CONECT      N12    3 C11  C14  H4
CONECT      O13    1 C11
CONECT      C14    4 N12  C15  C16  C21
CONECT      C15    4 C14  H5   H6   H7
CONECT      C16    4 C14  H8   H9   H10
CONECT      N17    2 C10  C18
CONECT      C18    3 N17  N19  H11
CONECT      N19    3 C18  C20  C22
CONECT      C20    3 C10  N19  C25
CONECT      C21    4 C14  H12  H13  H14
CONECT      C22    4 N19  C23  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C24    4 C23  C25  H19  H20
CONECT      C25    4 C20  C24  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 N12
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    1B6             47
HETNAM     1B6 N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin
HETNAM   2 1B6 -1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      1B6    C18 H22 N6 O1

RESIDUE   1B7     52
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C10  C2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   CL1
CONECT      C7     4 C8   C2   H4   H5
CONECT      C8     4 C7   C11  C12  N9
CONECT      C10    3 C3   N9   N13
CONECT      C11    4 C8   H6   H7   H8
CONECT      C12    4 C8   H9   H10  H11
CONECT      C15    3 C14  O17  O16
CONECT      C18    4 C19  C14  H12  H13
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  S21  H14
CONECT      C23    3 C19  C22  C24
CONECT      CL1    1 C6
CONECT      C2     3 C1   C3   C7
CONECT      N9     2 C8   C10
CONECT      N13    3 C10  C14  H15
CONECT      C14    4 C15  C18  N13  H16
CONECT      O17    1 C15
CONECT      O16    2 C15  H17
CONECT      S21    2 C20  C22
CONECT      C22    3 C23  S21  H18
CONECT      C24    4 C23  C26  H19  H20
CONECT      C26    4 C24  C27  H21  H22
CONECT      C27    4 C26  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 N13
CONECT      H16    1 C14
CONECT      H17    1 O16
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
END   
HET    1B7             52
HETNAM     1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3
HETNAM   2 1B7 -(4-propylthiophen-3-yl)-L-alanine
FORMUL      1B7    C21 H25 Cl1 N2 O2 S1

RESIDUE   1B8     50
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C7     3 C2   C6   H3
CONECT      C6     3 C7   C5   C11
CONECT      C5     3 C4   C6   C8
CONECT      C11    4 C6   C10  H4   H5
CONECT      C10    4 C11  C29  C28  N9
CONECT      C29    4 C10  H6   H7   H8
CONECT      C28    4 C10  H9   H10  H11
CONECT      N9     2 C10  C8
CONECT      C8     3 C5   N9   N12
CONECT      N12    3 C8   C13  H12
CONECT      C13    4 N12  C25  C14  H13
CONECT      C25    3 C13  O26  O27
CONECT      O26    2 C25  H14
CONECT      O27    1 C25
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  BR1  S17
CONECT      BR1    1 C16
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H17
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  N22  H18
CONECT      N22    3 C21  N23  H19
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H20
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 O26
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 N22
CONECT      H20    1 C24
END   
HET    1B8             50
HETNAM     1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chlor
HETNAM   2 1B8 o-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
FORMUL      1B8    C21 H20 Br1 Cl1 N4 O2 S1

RESIDUE   1B9     43
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C5   C1
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C4   C2   C10
CONECT      C7     4 C2   C8   H4   H5
CONECT      C8     4 C7   C11  C12  N9
CONECT      C11    4 C8   H6   H7   H8
CONECT      C12    4 C8   H9   H10  H11
CONECT      N9     2 C8   C10
CONECT      C10    3 C3   N9   N13
CONECT      N13    3 C10  C14  H12
CONECT      C14    4 N13  C15  C18  H13
CONECT      C15    3 C14  O17  O16
CONECT      O17    1 C15
CONECT      O16    2 C15  H14
CONECT      C18    4 C14  C19  H15  H16
CONECT      C19    3 C18  C23  C20
CONECT      C23    3 C19  BR2  C22
CONECT      BR2    1 C23
CONECT      C20    3 C19  S21  H17
CONECT      S21    2 C20  C22
CONECT      C22    3 C23  S21  H18
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 O16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C22
END   
HET    1B9             43
HETNAM     1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-d
HETNAM   2 1B9 ihydroisoquinolin-1-yl)-L-alanine
FORMUL      1B9    C18 H18 Br1 Cl1 N2 O2 S1

RESIDUE   1BA     41
CONECT      N1     3 C8   N2   HN1
CONECT      C4     3 C5   C17  C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C16
CONECT      C8     4 N1   C7   H81  H82
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  O2   C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C4   C16  H17
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C4   C1   C3   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      N2     3 N1   C9   HN2
CONECT      C9     3 C10  N2   O1
CONECT      O1     1 C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      O2     2 C13  HO2
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C7   C17  H16
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    1BA             41
HETNAM     1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
FORMUL      1BA    C17 H20 N2 O2

RESIDUE   1BB     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C9     4 C3   C10  H4   H5
CONECT      C10    4 C9   N11  C27  C28
CONECT      N11    2 C10  C12
CONECT      C12    3 C4   N11  N13
CONECT      N13    3 C12  C14  H6
CONECT      C14    4 N13  C15  C7   H7
CONECT      C15    4 C14  C26  H8   H9
CONECT      C27    4 C10  H10  H11  H12
CONECT      C28    4 C10  H13  H14  H15
CONECT      C7     3 C14  N8   N24
CONECT      N8     3 C7   C11  H16
CONECT      C11    3 N8   C13  H17
CONECT      C13    3 C11  C19  C8
CONECT      C19    3 C13  N24  O25
CONECT      N24    2 C7   C19
CONECT      O25    1 C19
CONECT      C26    3 C15  C29  C33
CONECT      C29    3 C26  C30  H18
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  C33  H21
CONECT      C33    3 C26  C32  H22
CONECT      C8     2 C13  N9
CONECT      N9     1 C8
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 N13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 N8
CONECT      H17    1 C11
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
END   
HET    1BB             53
HETNAM     1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli
HETNAM   2 1BB n-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidin
HETNAM   3 1BB e-5-carbonitrile
FORMUL      1BB    C24 H22 Cl1 N5 O1

RESIDUE   1BC     65
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C6   C2
CONECT      C6     3 C1   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C12  C3
CONECT      C12    3 C4   N11  N13
CONECT      N11    3 C12  C10  H3
CONECT      C10    4 N11  C28  C27  C9
CONECT      C28    4 C10  H4   H5   H6
CONECT      C27    4 C10  H7   H8   H9
CONECT      C9     4 C10  C3   H10  H11
CONECT      C3     3 C4   C9   C2
CONECT      C2     3 C1   C3   H12
CONECT      N13    2 C12  C14
CONECT      C14    4 N13  C15  C30  H13
CONECT      C15    4 C14  C11  H14  H15
CONECT      C11    3 C15  C13  C18
CONECT      C13    3 C11  C16  C23
CONECT      C16    3 C13  S17  H16
CONECT      S17    2 C16  C18
CONECT      C18    3 C11  S17  C19
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  C21  H19  H20
CONECT      C21    4 C20  H21  H22  H23
CONECT      C23    3 C13  C24  C29
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 C24  N26  H25
CONECT      N26    2 N25  C29
CONECT      C29    3 C23  N26  H26
CONECT      C30    3 C14  N31  N35
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  O36
CONECT      C33    4 C32  C34  H27  H28
CONECT      C34    3 C33  N35  H29
CONECT      N35    2 C30  C34
CONECT      O36    1 C32
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 N11
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C2
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C29
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
END   
HET    1BC             65
HETNAM     1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoqu
HETNAM   2 1BC inolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4
HETNAM   3 1BC -yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
FORMUL      1BC    C27 H29 Cl1 N6 O1 S1

RESIDUE   1BD     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    4 O9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      C15    4 C4   F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO14    1 O14
END   
HET    1BD             28
HETSYN     1BD (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic
HETSYN   2 1BD  acid
HETNAM     1BD 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)
HETNAM   2 1BD oxy]propanoic acid
FORMUL      1BD    C11 H10 F3 N1 O3

RESIDUE   1BE     59
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C6   C2
CONECT      C6     3 C1   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C12  C3
CONECT      C12    3 C4   N11  N13
CONECT      N11    2 C12  C10
CONECT      C10    4 N11  C28  C27  C9
CONECT      C28    4 C10  H3   H4   H5
CONECT      C27    4 C10  H6   H7   H8
CONECT      C9     4 C10  C3   H9   H10
CONECT      C3     3 C4   C9   C2
CONECT      C2     3 C1   C3   H11
CONECT      N13    3 C12  C14  H12
CONECT      C14    4 N13  C15  C7   H13
CONECT      C15    4 C14  C11  H14  H15
CONECT      C7     3 C14  O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H16
CONECT      C11    3 C15  C13  C18
CONECT      C13    3 C11  C16  C23
CONECT      C16    3 C13  S17  H17
CONECT      S17    2 C16  C18
CONECT      C18    3 C11  S17  C19
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  C21  H20  H21
CONECT      C21    4 C20  H22  H23  H24
CONECT      C23    3 C13  C24  C29
CONECT      C24    3 C23  N25  H25
CONECT      N25    3 C24  N26  H26
CONECT      N26    2 N25  C29
CONECT      C29    3 C23  N26  H27
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C2
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 O9
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C24
CONECT      H26    1 N25
CONECT      H27    1 C29
END   
HET    1BE             59
HETNAM     1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3
HETNAM   2 1BE -[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
FORMUL      1BE    C24 H27 Cl1 N4 O2 S1

RESIDUE   1BF     50
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C7     3 C2   C6   H3
CONECT      C6     3 C7   C5   C11
CONECT      C5     3 C4   C6   C8
CONECT      C11    4 C6   C10  H4   H5
CONECT      C10    4 C11  C28  C29  N9
CONECT      C28    4 C10  H6   H7   H8
CONECT      C29    4 C10  H9   H10  H11
CONECT      N9     2 C10  C8
CONECT      C8     3 C5   N9   N12
CONECT      N12    3 C8   C13  H12
CONECT      C13    4 N12  C25  C14  H13
CONECT      C25    3 C13  O26  O27
CONECT      O26    2 C25  H14
CONECT      O27    1 C25
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  S17  H17
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H18
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  N22  H19
CONECT      N22    3 C21  N23  H20
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H21
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 O26
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 N22
CONECT      H21    1 C24
END   
HET    1BF             50
HETNAM     1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3
HETNAM   2 1BF -[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
FORMUL      1BF    C21 H21 Cl1 N4 O2 S1

RESIDUE   1BG     83
CONECT      N2     3 C1   C3   H4
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   C5   C6   H6
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C17  C11  H11
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      C11    4 C9   C16  C12  H12
CONECT      C16    4 C11  C15  H21  H22
CONECT      C15    4 C16  C14  H19  H20
CONECT      C14    4 C15  C13  H17  H18
CONECT      C13    4 C14  C12  H15  H16
CONECT      C12    4 C11  C13  H13  H14
CONECT      N19    3 C17  C20  C28
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N26  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  N26  H30  H31
CONECT      N26    3 C21  C25  C27
CONECT      C27    4 N26  C28  H33  H34
CONECT      C28    4 N19  C27  C30  H35
CONECT      C30    3 C28  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H36
CONECT      C33    4 N32  C34  C42  H37
CONECT      C34    4 C33  C35  H38  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  H42  H43
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H44
CONECT      C39    3 C38  C40  H45
CONECT      C40    3 C39  C41  H46
CONECT      C41    3 C40  C42  H47
CONECT      C42    3 C33  C37  C41
CONECT      H4     1 N2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 N32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C40
CONECT      H47    1 C41
END   
HET    1BG             83
HETNAM     1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)ami
HETNAM   2 1BG no]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oc
HETNAM   3 1BG tahydropyrrolo[1,2-a]pyrazine-3-carboxamide
FORMUL      1BG    C30 H45 N5 O3

RESIDUE   1BH     67
CONECT      C1     4 C21  O1   H11  H12
CONECT      C3     3 N1   O1   O2
CONECT      O4     1 C7
CONECT      O5     2 C9   HO5
CONECT      C7     3 O4   C6   N3
CONECT      C8     4 C9   N3   C81  H8
CONECT      C9     4 O5   C8   CC   H9
CONECT      C21    3 C1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C41  C5   H4
CONECT      C41    4 C4  H411 H412 H413
CONECT      C5     3 C4   O3   N2
CONECT      O3     1 C5
CONECT      N2     3 C5   CD   C6
CONECT      CD     4 N2   CG   HD1  HD2
CONECT      C6     4 C7   N2   C61  H6
CONECT      C61    4 C6   CG  H611 H612
CONECT      CG     4 CD   C61  HG1  HG2
CONECT      N3     3 C7   C8   HN3
CONECT      C81    4 C8   C82 H811 H812
CONECT      C82    3 C81  C83  C87
CONECT      C83    3 C82  C84  H83
CONECT      C87    3 C82  C86  H87
CONECT      C84    3 C83  C85  H84
CONECT      C86    3 C87  C85  H86
CONECT      C85    3 C84  C86  H85
CONECT      CC     4 C9   HC1  HC2  HC3
CONECT      O1     2 C1   C3
CONECT      C26    3 C21  C25  H26
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      O2     1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H6     1 C6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN3    1 N3
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H83    1 C83
CONECT      H87    1 C87
CONECT      H84    1 C84
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HC3    1 CC
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    1BH             67
HETNAM     1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
FORMUL      1BH    C26 H33 N3 O5

RESIDUE   1BI     74
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      N7     3 C3   C8   C24
CONECT      C8     3 N7   C9   C16
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C15  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C10  C14  H13  H14
CONECT      C16    3 C8   C17  C20
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  O19  H16
CONECT      O19    2 C18  C20
CONECT      C20    3 C16  O19  H17
CONECT      C21    3 C1   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  S36  H18
CONECT      C24    4 N7   C25  H19  H20
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  C32
CONECT      C28    4 N27  C29  H21  H22
CONECT      C29    4 C28  O30  H23  H24
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32  H25  H26
CONECT      C32    4 N27  C31  H27  H28
CONECT      S36    4 N23  O37  O38  C39
CONECT      O37    1 S36
CONECT      O38    1 S36
CONECT      C39    3 S36  C40  C44
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C40  C42  H30
CONECT      C42    3 C41  C43  H31
CONECT      C43    3 C42  C44  H32
CONECT      C44    3 C39  C43  H33
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 N23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C40
CONECT      H30    1 C41
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C44
END   
HET    1BI             74
HETNAM     1BI 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxo
HETNAM   2 1BI ethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
FORMUL      1BI    C31 H33 N3 O6 S1

RESIDUE   1BJ     42
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N8
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C6   N17  C19
CONECT      N8     3 C2   C9   H3
CONECT      C9     4 N8   C10  C14  H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  O15  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C9   C13  H12  H13
CONECT      O15    2 C12  H14
CONECT      C16    3 N17  C18  H15
CONECT      N17    2 N7   C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 N7   C18  C20
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 O15
CONECT      H15    1 C16
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    1BJ             42
HETNAM     1BJ trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclo
HETNAM   2 1BJ hexanol
FORMUL      1BJ    C17 H19 N5 O1

RESIDUE   1BK     58
CONECT      N1     3 C2   C17  H1
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N7   N8
CONECT      N7     2 C2   C6
CONECT      N8     3 C6   N9   C11
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H4
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C12  C14  O24
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  H7
CONECT      C17    4 N1   C18  C22  H8
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C19  C21  O23  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C17  C21  H16  H17
CONECT      O23    2 C20  H18
CONECT      O24    2 C13  C25
CONECT      C25    4 O24  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 C26  S28  H23  H24
CONECT      S28    4 C27  C29  O30  O31
CONECT      C29    4 S28  H25  H26  H27
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 O23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    1BK             58
HETNAM     1BK trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1
HETNAM   2 1BK -yl}pyrimidin-2-yl)amino]cyclohexanol
FORMUL      1BK    C21 H27 N5 O4 S1

RESIDUE   1BL     82
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   C9
CONECT      C5     3 C4   C6   F8
CONECT      C4     3 C3   C5   H2
CONECT      C10    4 C11  C9   N16  H3
CONECT      C11    4 C10  C12  O40  H4
CONECT      C12    4 C11  N13  H5   H6
CONECT      C9     4 C3   C10  H7   H8
CONECT      C1     3 C2   C6   F7
CONECT      C6     3 C5   C1   H9
CONECT      O24    1 C17
CONECT      C17    3 O24  C18  N16
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C20    4 C19  O41  C21  H14
CONECT      O41    2 C20  H15
CONECT      C21    3 C20  O23  O22
CONECT      O23    1 C21
CONECT      O22    2 C21  H16
CONECT      N16    3 C10  C17  H17
CONECT      F8     1 C5
CONECT      F7     1 C1
CONECT      O40    2 C11  H18
CONECT      N13    3 C12  C14  H19
CONECT      C14    4 N13  C29  C25  C30
CONECT      C29    4 C14  C28  H21  H22
CONECT      C28    4 C29  C27  H23  H24
CONECT      C27    4 C28  C26  H25  H26
CONECT      C26    4 C27  C25  H27  H28
CONECT      C25    4 C14  C26  H29  H30
CONECT      C30    3 C14  C35  C31
CONECT      C35    3 C30  C34  H31
CONECT      C34    3 C35  C36  C33
CONECT      C36    4 C34  C39  C38  C37
CONECT      C39    4 C36  H32  H33  H34
CONECT      C38    4 C36  H35  H36  H37
CONECT      C37    4 C36  H38  H39  H40
CONECT      C33    3 C34  C32  H41
CONECT      C32    3 C33  C31  H42
CONECT      C31    3 C30  C32  H43
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C6
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 O41
CONECT      H16    1 O22
CONECT      H17    1 N16
CONECT      H18    1 O40
CONECT      H19    1 N13
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C35
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C38
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C33
CONECT      H42    1 C32
CONECT      H43    1 C31
END   
HET    1BL             82
HETNAM     1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]a
HETNAM   2 1BL mino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}
HETNAM   3 1BL -2-hydroxy-5-oxopentanoic acid
FORMUL      1BL    C31 H42 F2 N2 O5

RESIDUE   1BM     61
CONECT      O21    2 C17 HO21
CONECT      C17    3 O21  C13  C14
CONECT      C13    3 C17  C16  H13
CONECT      C16    3 C13  C15  H16
CONECT      C15    3 C16  C19  C11
CONECT      C19    4 C15 H191 H192 H193
CONECT      C14    3 C17  C11  H14
CONECT      C11    3 C15  C14  N3
CONECT      N3     3 C11  C2   HN3
CONECT      C2     3 N3   N1   C9
CONECT      N1     2 C2   C5
CONECT      C9     3 C2   C8   H9
CONECT      C8     3 C9   N10  N6
CONECT      N10    3 C8   C27 HN10
CONECT      C27    4 N10  C30 H271 H272
CONECT      C30    4 C27  N34 H301 H302
CONECT      N34    3 C30  C36  C35
CONECT      C36    4 N34  C42 H361 H362
CONECT      C42    4 C36 H421 H422 H423
CONECT      C35    4 N34  C38 H351 H352
CONECT      C38    4 C35 H381 H382 H383
CONECT      N6     2 C8   C5
CONECT      C5     3 N1   N6   N7
CONECT      N7     3 C5   C49  C50
CONECT      C49    3 N7   C54  C53
CONECT      C54    3 C49  C58  H54
CONECT      C53    3 C49  N51  C55
CONECT      N51    2 C53  C50
CONECT      C50    3 N7   N51  H50
CONECT      C55    3 C53  C56  H55
CONECT      C56    3 C55  C58  H56
CONECT      C58    3 C54  C56  H58
CONECT     HO21    1 O21
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H54    1 C54
CONECT      H50    1 C50
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H58    1 C58
END   
HET    1BM             61
HETNAM     1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]
HETNAM   2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
FORMUL      1BM    C24 H29 N7 O1

RESIDUE   1BN     22
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   N2   H2
CONECT      N1     3 C1   C3   C4
CONECT      C3     3 N1   N2   H3
CONECT      N2     2 C2   C3
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C8   C9   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1BN             22
HETSYN     1BN 1-BENZYLIMIDAZOLE
HETNAM     1BN 1-BENZYL-1H-IMIDAZOLE
FORMUL      1BN    C10 H10 N2

RESIDUE   1BO     15
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   OH   H41  H42
CONECT      OH     2 C4   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO     1 OH
END   
HET    1BO             15
HETSYN     1BO BUTAN-1-OL
HETNAM     1BO 1-BUTANOL
FORMUL      1BO    C4 H10 O1

RESIDUE   1BP     12
CONECT      BR     1 C1
CONECT      C1     4 BR   C2   H11  H12
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2  HO21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HO21    1 O2
END   
HET    1BP             12
HETNAM     1BP 1-BROMOPROPANE-2-OL
FORMUL      1BP    C3 H7 Br1 O1

RESIDUE   1BQ     59
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   S15
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C9   N12  H7
CONECT      N12    2 N10  C13
CONECT      C13    3 N12  C14  H8
CONECT      C14    3 C9   C13  S15
CONECT      S15    4 N2   C14  O16  O17
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 C6   C19  C23
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  H12
CONECT      C24    3 C21  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C34
CONECT      C27    4 N26  C28  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C29    4 C28  C30  C33  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C30  O32  H20  H21
CONECT      O32    2 C31  H22
CONECT      C33    4 C29  C34  H23  H24
CONECT      C34    4 N26  C33  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 N10
CONECT      H8     1 C13
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 O32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
END   
HET    1BQ             59
HETNAM     1BQ [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-diox
HETNAM   2 1BQ ido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)ph
HETNAM   3 1BQ enyl]methanone
FORMUL      1BQ    C24 H26 N4 O4 S1

RESIDUE   1BR     55
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   S27
CONECT      C3     3 N2   C4   C20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     3 C6   C8   H6
CONECT      C8     4 N7   C9   H7   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C9   C13  H12
CONECT      C15    4 C12  C16  C17  C18
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    4 C15  H16  H17  H18
CONECT      C18    4 C15  H19  H20  H21
CONECT      C19    3 C6   C20  H22
CONECT      C20    3 C3   C19  C21
CONECT      C21    3 C20  C22  N25
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  N25
CONECT      N25    3 C21  N24  C26
CONECT      C26    4 N25  H24  H25  H26
CONECT      S27    4 N2   C22  O28  O29
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
END   
HET    1BR             55
HETNAM     1BR N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo
HETNAM   2 1BR [4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
FORMUL      1BR    C22 H26 N4 O2 S1

RESIDUE   1BS     57
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C9     4 C3   C10  H4   H5
CONECT      C10    4 C9   N11  C27  C28
CONECT      N11    2 C10  C12
CONECT      C12    3 C4   N11  N13
CONECT      N13    3 C12  C14  H6
CONECT      C14    4 N13  C15  C7   H7
CONECT      C15    4 C14  C26  H8   H9
CONECT      C27    4 C10  H10  H11  H12
CONECT      C28    4 C10  H13  H14  H15
CONECT      C7     3 C14  N8   N24
CONECT      N8     3 C7   C16  H16
CONECT      C19    3 N24  O25  C8
CONECT      N24    2 C7   C19
CONECT      O25    1 C19
CONECT      C26    3 C15  C29  C33
CONECT      C29    3 C26  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C26  C32  H21
CONECT      C8     3 C19  C16  C21
CONECT      C16    3 N8   C8   C17
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  N20  H23
CONECT      N20    2 C18  C21
CONECT      C21    3 C8   N20  H24
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 N13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 N8
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C21
END   
HET    1BS             57
HETNAM     1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli
HETNAM   2 1BS n-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H
HETNAM   3 1BS )-one
FORMUL      1BS    C26 H24 Cl1 N5 O1

RESIDUE   1BT     50
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  C12
CONECT      C08    4 C07  H4   H5   H6
CONECT      C09    3 C05  C10  H7
CONECT      C10    3 C09  C11  C12
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    3 C07  C10  N13
CONECT      N13    3 C12  C14  H11
CONECT      C14    3 N13  N15  N32
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  C20
CONECT      N17    3 C16  C18  H12
CONECT      C18    3 N17  N19  H13
CONECT      N19    2 C18  C20
CONECT      C20    3 C16  N19  C21
CONECT      C21    3 C20  N22  N32
CONECT      N22    3 C21  C23  H15
CONECT      C23    3 N22  C24  C31
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  N26  C29
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  S28  H17
CONECT      S28    2 C27  C29
CONECT      C29    3 C25  S28  C30
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C23  C30  H19
CONECT      N32    2 C14  C21
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 N13
CONECT      H12    1 N17
CONECT      H13    1 C18
CONECT      H15    1 N22
CONECT      H16    1 C24
CONECT      H17    1 C27
CONECT      H18    1 C30
CONECT      H19    1 C31
END   
HET    1BT             50
HETNAM     1BT (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-y
HETNAM   2 1BT l]amino}-3,5-dimethylphenyl)prop-2-enenitrile
FORMUL      1BT    C23 H18 N8 S1

RESIDUE   1BU     68
CONECT      C4     3 C5   N3   CAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CBA    3 CAA  CAQ  CAI
CONECT      CAQ    3 CBA  CBE  HAQ
CONECT      CAI    3 CBA  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CBE  HAJ
CONECT      CBE    3 CAQ  CAJ  NBK
CONECT      NBK    3 CBE  NAV  CBG
CONECT      NAV    2 NBK  CBF
CONECT      CBF    3 NAV  CBL  CAR
CONECT      CBL    4 CBF  CAC  CAD  CAB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      CAD    4 CBL  HAD HADA HADB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAR    3 CBF  CBG  HAR
CONECT      CBG    3 NBK  CAR  NAX
CONECT      NAX    3 CBG  CAZ HNAX
CONECT      CAZ    3 NAX  OAF  NAW
CONECT      OAF    1 CAZ
CONECT      NAW    3 CAZ  CBC HNAW
CONECT      CBC    3 NAW  CAL  CAK
CONECT      CAL    3 CBC  CAN  HAL
CONECT      CAN    3 CAL  CBD  HAN
CONECT      CAK    3 CBC  CAM  HAK
CONECT      CAM    3 CAK  CBD  HAM
CONECT      CBD    3 CAN  CAM  NAY
CONECT      NAY    3 C6   CBD HNAY
CONECT      CAS    3 C5   CBB  HAS
CONECT      CBB    3 CAS  NAE  CAO
CONECT      NAE    3 CBB HNAE HNAA
CONECT      CAO    3 CBB  CAP  HAO
CONECT      CAP    3 C4   CAO  HAP
CONECT      C2     3 N1   N3   H2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAQ    1 CAQ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAR    1 CAR
CONECT     HNAX    1 NAX
CONECT     HNAW    1 NAW
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HNAY    1 NAY
CONECT      HAS    1 CAS
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H2     1 C2
END   
HET    1BU             68
HETSYN     1BU 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-b
HETSYN   2 1BU utyl-2-m-tolyl-2H-pyrazol-3-yl)-urea
HETNAM     1BU 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b
HETNAM   2 1BU utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      1BU    C29 H30 N8 O1

RESIDUE   1BV    109
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C1   C2   S4   C40
CONECT      S4     4 C3   O5   O6   N7
CONECT      O5     1 S4
CONECT      O6     1 S4
CONECT      N7     3 S4   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  C12  N15
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C10  C11  C13  H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  C30  H11  H12
CONECT      N15    3 C10  C16  H13
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  N22  H14
CONECT      C19    4 C18  C20  H15  H16
CONECT      C20    4 C19  C21  O41  H17
CONECT      C21    4 C20  N22  H18  H19
CONECT      N22    3 C18  C21  C23
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  N31  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    4 C27  C29  H23  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C14  C29  H26
CONECT      N31    3 C25  C32  H27
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    3 C32  N35  C38
CONECT      N35    2 C34  N36
CONECT      N36    3 N35  C37  C39
CONECT      C37    3 N36  C38  H28
CONECT      C38    3 C34  C37  H29
CONECT      C39    4 N36  H30  H31  H32
CONECT      C40    4 C3   H33  H34  H35
CONECT      O41    2 C20  C42
CONECT      C42    3 O41  C43  C47
CONECT      C43    3 C42  C44  H36
CONECT      C44    3 C43  N45  O52
CONECT      N45    2 C44  C46
CONECT      C46    3 N45  C47  C51
CONECT      C47    3 C42  C46  C48
CONECT      C48    3 C47  C49  H37
CONECT      C49    3 C48  C50  H38
CONECT      C50    3 C49  C51  O56
CONECT      C51    3 C46  C50  C58
CONECT      O52    2 C44  C53
CONECT      C53    4 O52  C54  C55  H39
CONECT      C54    4 C53  H40  H41  H42
CONECT      C55    4 C53  H43  H44  H45
CONECT      O56    2 C50  C57
CONECT      C57    4 O56  H46  H47  H48
CONECT      C58    4 C51  H49  H50  H51
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N15
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 N31
CONECT      H28    1 C37
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C43
CONECT      H37    1 C48
CONECT      H38    1 C49
CONECT      H39    1 C53
CONECT      H40    1 C54
CONECT      H41    1 C54
CONECT      H42    1 C54
CONECT      H43    1 C55
CONECT      H44    1 C55
CONECT      H45    1 C55
CONECT      H46    1 C57
CONECT      H47    1 C57
CONECT      H48    1 C57
CONECT      H49    1 C58
CONECT      H50    1 C58
CONECT      H51    1 C58
END   
HET    1BV            109
HETNAM     1BV (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-
HETNAM   2 1BV (propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopro
HETNAM   3 1BV pyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]am
HETNAM   4 1BV ino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodeca
HETNAM   5 1BV hydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadec
HETNAM   6 1BV ine-14a(5H)-carboxamide
FORMUL      1BV    C41 H51 N7 O9 S1

RESIDUE   1BW     36
CONECT      C1     4 C2   N5   H1   H2
CONECT      C2     4 C1   N2   C3   H3
CONECT      N2     3 C2   C7   H4
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   C9   H5   H6
CONECT      O7     1 C7
CONECT      C3     4 C2   O3   C4   H7
CONECT      O3     2 C3   H8
CONECT      C4     4 C3   O4   C5   H9
CONECT      O4     2 C4   H10
CONECT      C5     4 C4   C6   N5   H11
CONECT      C6     4 C5   O6   H12  H13
CONECT      O6     2 C6   H14
CONECT      N5     3 C1   C5   H15
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   H19  H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 O6
CONECT      H15    1 N5
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
END   
HET    1BW             36
HETNAM     1BW N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid
HETNAM   2 1BW in-3-yl]butanamide
FORMUL      1BW    C10 H20 N2 O4

RESIDUE   1BX     30
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  C07  N
CONECT      C03    3 C04  N    O01
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C01  C04  C06
CONECT      C06    4 C05  H3   H4   H5
CONECT      C07    4 C02  C08  H6   H7
CONECT      C08    3 C07  C09  C
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  O02
CONECT      C12    3 C11  C    H10
CONECT      C      3 C08  C12  H11
CONECT      N      3 C02  C03  O
CONECT      O01    1 C03
CONECT      O02    2 C11  H12
CONECT      O      2 N    H13
CONECT      H1     1 C01
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C
CONECT      H12    1 O02
CONECT      H13    1 O
END   
HET    1BX             30
HETNAM     1BX 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
FORMUL      1BX    C13 H13 N1 O3

RESIDUE   1BY     29
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N2   H7
CONECT      N2     2 C7   C3
CONECT      C3     3 C4   N2   N1
CONECT      N1     3 C3   C2   HN1
CONECT      C2     4 N1   C1   H21  H22
CONECT      C1     4 C2   P1   P2   H1
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     2 P2   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
END   
HET    1BY             29
HETNAM     1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC
HETNAM   2 1BY ID)
FORMUL      1BY    C7 H12 N2 O6 P2

RESIDUE   1BZ     29
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   N1   C6
CONECT      N1     3 C2   C3   O2
CONECT      C3     3 N1   C4   O1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C1   C4   C13
CONECT      O1     1 C3
CONECT      C6     4 C2   C10  H5   H6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      C13    4 C5   H12  H13  H14
CONECT      O2     2 N1   H15
CONECT      H1     1 C1
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 O2
END   
HET    1BZ             29
HETNAM     1BZ 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
FORMUL      1BZ    C13 H13 N1 O2

RESIDUE   1C0     65
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C30
CONECT      C06    3 C05  O07  C34
CONECT      O07    2 C06  C08
CONECT      C08    3 O07  C09  C30
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  N11  C28
CONECT      N11    3 C10  C12  S24
CONECT      C12    4 N11  C13  H6   H7
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C15  O17  H9   H10
CONECT      O17    2 C16  B18
CONECT      B18    3 O17  O19  C20
CONECT      O19    2 B18  H11
CONECT      C20    3 C15  B18  C21
CONECT      C21    3 C20  F22  C23
CONECT      F22    1 C21
CONECT      C23    3 C13  C21  H12
CONECT      S24    4 N11  C25  O26  O27
CONECT      C25    4 S24  H13  H14  H15
CONECT      O26    1 S24
CONECT      O27    1 S24
CONECT      C28    3 C10  C29  C31
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C05  C08  C29
CONECT      C31    4 C28  C32  C33  H17
CONECT      C32    4 C31  C33  H18  H19
CONECT      C33    4 C31  C32  H20  H21
CONECT      C34    3 C06  C35  C40
CONECT      C35    3 C34  C36  H22
CONECT      C36    3 C35  C37  H23
CONECT      C37    3 C36  F38  C39
CONECT      F38    1 C37
CONECT      C39    3 C37  C40  H24
CONECT      C40    3 C34  C39  H25
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C09
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 O19
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C39
CONECT      H25    1 C40
END   
HET    1C0             65
HETNAM     1C0 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-b
HETNAM   2 1C0 enzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-flu
HETNAM   3 1C0 orophenyl)-N-methyl-1-benzofuran-3-carboxamide
FORMUL      1C0    C28 H25 B1 F2 N2 O6 S1

RESIDUE   1C1     48
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N28
CONECT      N03    3 C02  C04  H3
CONECT      C04    4 N03  C05  H4   H5
CONECT      C05    4 C04  C06  C13  H6
CONECT      C06    4 C05  C07  H7   H8
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C09  C11  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C07  C11  C13
CONECT      C13    4 C05  C12  N14  H13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H15
CONECT      C20    3 N19  C21  C27
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  F23  C24
CONECT      F23    1 C22
CONECT      C24    3 C22  CL1  C26
CONECT      CL1    1 C24
CONECT      C26    3 C24  C27  H17
CONECT      C27    3 C20  C26  H18
CONECT      N28    3 C02  H19  H20
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H15    1 N19
CONECT      H16    1 C21
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 N28
CONECT      H20    1 N28
END   
HET    1C1             48
HETSYN     1C1 [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoy
HETSYN   2 1C1 l]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)me
HETSYN   3 1C1 thylidene]azanium
HETNAM     1C1 amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](ox
HETNAM   2 1C1 o)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)
HETNAM   3 1C1 methanimi nium
FORMUL      1C1    C19 H20 Cl1 F1 N5 O2 1+

RESIDUE   1C2     49
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N3     3 S1   C15  HN3
CONECT      C15    3 N3   C16  C14
CONECT      C16    3 C15  C1   H16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C2
CONECT      C12    4 C13  N2  H121 H122
CONECT      N2     3 C12  C7   C4
CONECT      C7     3 N2   O3   O2
CONECT      O3     1 C7
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C11  C10  C9
CONECT      C11    4 C8  H111 H112 H113
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C4     4 N2   C5   C3   H4
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C13  C3   C1
CONECT      C1     3 C16  C2   H1
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
END   
HET    1C2             49
HETNAM     1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      1C2    C16 H23 N3 O6 S1

RESIDUE   1C3     42
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C9   C8
CONECT      C4     4 C3   N    H2   H3
CONECT      C5     3 C6   C3   H4
CONECT      C6     3 C5   C8   O1
CONECT      C9     4 O2   H5   H6   H7
CONECT      C8     3 O2   C6   C1
CONECT      C1     3 C2   C8   O20
CONECT      O20    2 C1   C10
CONECT      C10    4 O20  H8   H9   H10
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   H11  H12  H13
CONECT      C3     3 C2   C4   C5
CONECT      N      3 C4   CD   CA
CONECT      CD     4 N    CG   H15  H16
CONECT      CA     4 N    CB   C    H17
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     4 CD   CB   H20  H21
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H15    1 CD
CONECT      H16    1 CD
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    1C3             42
HETNAM     1C3 1-(3,4,5-trimethoxybenzyl)-L-proline
FORMUL      1C3    C15 H21 N1 O5

RESIDUE   1C4    106
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H5
CONECT      C2B    4 C1B  O2B  C3B  H6
CONECT      O2B    2 C2B  H7
CONECT      C3B    4 C2B  O3B  C4B  H8
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H9
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  H10
CONECT      C4B    4 C3B  O4B  C5B  H11
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H12  H13
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  H14
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H15
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H16  H17
CONECT      CDP    4 CBP  H18  H19  H20
CONECT      CEP    4 CBP  H21  H22  H23
CONECT      CAP    4 CBP  OAP  C9P  H24
CONECT      OAP    2 CAP  H25
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H26
CONECT      C7P    4 N8P  C6P  H27  H28
CONECT      C6P    4 C7P  C5P  H29  H30
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H31
CONECT      C3P    4 N4P  C2P  H32  H33
CONECT      C2P    4 C3P  S1P  H34  H35
CONECT      S1P    2 C2P  C8
CONECT      CA     4 C    CB   N2   H36
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H37
CONECT      O      1 C
CONECT      CB     4 CA   CG   H38  H39
CONECT      CG     4 CB   CD   H40  H41
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   H42
CONECT      OE2    1 CD
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 S1P  C7   H43  H44
CONECT      O7     1 C7
CONECT      N2     3 CA   C7   H45
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 C1B
CONECT      H6     1 C2B
CONECT      H7     1 O2B
CONECT      H8     1 C3B
xxCONECT      H9     1 O7A
xxCONECT      H10    1 O9A
CONECT      H11    1 C4B
CONECT      H12    1 C5B
CONECT      H13    1 C5B
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O5A
CONECT      H16    1 CCP
CONECT      H17    1 CCP
CONECT      H18    1 CDP
CONECT      H19    1 CDP
CONECT      H20    1 CDP
CONECT      H21    1 CEP
CONECT      H22    1 CEP
CONECT      H23    1 CEP
CONECT      H24    1 CAP
CONECT      H25    1 OAP
CONECT      H26    1 N8P
CONECT      H27    1 C7P
CONECT      H28    1 C7P
CONECT      H29    1 C6P
CONECT      H30    1 C6P
CONECT      H31    1 N4P
CONECT      H32    1 C3P
CONECT      H33    1 C3P
CONECT      H34    1 C2P
CONECT      H35    1 C2P
CONECT      H36    1 CA
CONECT      H37    1 OXT
CONECT      H38    1 CB
CONECT      H39    1 CB
CONECT      H40    1 CG
CONECT      H41    1 CG
CONECT      H42    1 OE1
CONECT      H43    1 C8
CONECT      H44    1 C8
CONECT      H45    1 N2
END   
HET    1C4            106
HETNAM     1C4 (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-puri
HETNAM   2 1C4 n-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]
HETNAM   3 1C4 -3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-tri
HETNAM   4 1C4 oxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda
HETNAM   5 1C4 ~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-
HETNAM   6 1C4 preferred name)
FORMUL      1C4    C28 H45 N8 O21 P3 S1

RESIDUE   1C5     80
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    3 C9   N1   O1
CONECT      C11    3 C12  N2   O2
CONECT      C12    4 C11  C13  N3   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O3   O4
CONECT      C16    3 C17  N3   O5
CONECT      C17    4 C16  C18  N4   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O4P
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C26  N4   O6
CONECT      C26    4 C25 H261 H262 H263
CONECT      N1     3 C10 HN11 HN12
CONECT      N2     3 C9   C11  HN2
CONECT      N3     3 C12  C16  HN3
CONECT      N4     3 C17  C25  HN4
CONECT      O1     1 C10
CONECT      O2     1 C11
CONECT      O3     1 C15
CONECT      O4     2 C15  HO4
CONECT      O5     1 C16
CONECT      O6     1 C25
CONECT      O4P    2 C22  P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    1C5             80
HETNAM     1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL
HETNAM   2 1C5 METHYL]ALANINYL]-AMINE
FORMUL      1C5    C26 H39 N4 O10 P1

RESIDUE   1C6     42
CONECT      S      2 CB   CF1
CONECT      CB     4 S    CG   H1   H2
CONECT      CG     3 CB   CD1  N1
CONECT      CD1    3 CG   C3   CE1
CONECT      C3     4 CD1  H3   H4   H5
CONECT      CE1    3 CD1  O2   CZ
CONECT      O2     2 CE1  C2
CONECT      C2     4 O2   H6   H7   H8
CONECT      CZ     3 CE1  C1   CE2
CONECT      C1     4 CZ   H9   H10  H11
CONECT      CE2    3 CZ   N1   H12
CONECT      N1     2 CG   CE2
CONECT      CF1    3 S    NV   NE1
CONECT      NV     3 CF1  CX2  H13
CONECT      CX2    3 NV   CS2  CE3
CONECT      CS2    3 CX2  NE1  CZ2
CONECT      NE1    2 CF1  CS2
CONECT      CE3    3 CX2  CZ3  H15
CONECT      CZ3    3 CE3  O3   CH2
CONECT      O3     2 CZ3  C4
CONECT      C4     4 O3   H16  H17  H18
CONECT      CH2    3 CZ3  CZ2  H19
CONECT      CZ2    3 CS2  CH2  H20
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 CE2
CONECT      H13    1 NV
CONECT      H15    1 CE3
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 CH2
CONECT      H20    1 CZ2
END   
HET    1C6             42
HETSYN     1C6 omeprazole; prilosec
HETNAM     1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methy
HETNAM   2 1C6 l]sulfanyl}-1H-benzimidazole
FORMUL      1C6    C17 H19 N3 O2 S

RESIDUE   1C7     56
CONECT      O18    1 C8
CONECT      C8     3 O18  N7   C9
CONECT      N7     3 C8   C19  C2
CONECT      C19    4 N7   H1   H2   H3
CONECT      C2     3 N7   C3   C1
CONECT      C9     4 C8   C16  N10  H4
CONECT      C16    4 C9   C17  H5   H6
CONECT      C17    4 C16  H7   H8   H9
CONECT      N10    3 C9   C11  C3
CONECT      C11    4 N10  C15  C12  H10
CONECT      C15    4 C11  C14  H11  H12
CONECT      C14    4 C15  C13  H13  H14
CONECT      C13    4 C14  C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C3     3 C2   N10  N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N20
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H19
CONECT      N20    3 C5   C24  C21
CONECT      C24    3 N20  C23  H20
CONECT      C23    3 C24  N22  H21
CONECT      N22    2 C23  C21
CONECT      C21    3 N20  N22  C25
CONECT      C25    3 C21  C30  C26
CONECT      C30    3 C25  C29  H22
CONECT      C29    3 C30  C28  H23
CONECT      C28    3 C29  C27  H24
CONECT      C27    3 C28  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C9
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C1
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C30
CONECT      H23    1 C29
CONECT      H24    1 C28
CONECT      H25    1 C27
CONECT      H26    1 C26
END   
HET    1C7             56
HETNAM     1C7 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imid
HETNAM   2 1C7 azol-1-yl)-7,8-dihydropteridin-6(5H)-one
FORMUL      1C7    C23 H26 N6 O1

RESIDUE   1C8     52
CONECT      O12    1 C9
CONECT      C9     3 O12  N10  C8
CONECT      N10    3 C9   C11  C2
CONECT      C11    4 N10  H1   H2   H3
CONECT      C2     3 N10  C3   C1
CONECT      C8     4 C9   C13  N7   H4
CONECT      C13    4 C8   C14  H5   H6
CONECT      C14    4 C13  H7   H8   H9
CONECT      N7     3 C8   C15  C3
CONECT      C15    4 N7   C19  C16  H10
CONECT      C19    4 C15  C18  H11  H12
CONECT      C18    4 C19  C17  H13  H14
CONECT      C17    4 C18  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C3     3 C2   N7   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N20
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H19
CONECT      N20    3 C5   C24  C21
CONECT      C24    3 N20  C23  H20
CONECT      C23    3 C24  N22  H21
CONECT      N22    2 C23  C21
CONECT      C21    3 N20  N22  C25
CONECT      C25    3 C21  C29  N26
CONECT      C29    3 C25  S28  H22
CONECT      S28    2 C29  C27
CONECT      C27    3 S28  N26  H23
CONECT      N26    2 C25  C27
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C1
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C29
CONECT      H23    1 C27
END   
HET    1C8             52
HETNAM     1C8 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4
HETNAM   2 1C8 -yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
FORMUL      1C8    C20 H23 N7 O1 S1

RESIDUE   1C9     58
CONECT      C1     3 C2   C6   N13
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N14
CONECT      N14    3 C10  C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      F21    1 C18
CONECT      CL     1 C17
CONECT      O11    2 C2   C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      N13    3 C1   C26 HN13
CONECT      C26    3 N13  C24  O27
CONECT      C24    3 C26  C23  H24
CONECT      C23    3 C24  C25  H23
CONECT      C25    4 C23  N33  H25 H25A
CONECT      N33    3 C25  C30  C34
CONECT      O27    1 C26
CONECT      C30    4 N33  C31 H161  H17
CONECT      C31    4 C30  C32  H18 H191
CONECT      C32    4 C31  C33 H201  H21
CONECT      C33    4 C32  C34  H22 H231
CONECT      C34    4 N33  C33 H241 H251
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN14    1 N14
CONECT     HN13    1 N13
CONECT     H161    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT     H191    1 C31
CONECT     H201    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT     H231    1 C33
CONECT     H241    1 C34
CONECT     H251    1 C34
END   
HET    1C9             58
HETSYN     1C9 Dacomitinib
HETNAM     1C9 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyqui
HETNAM   2 1C9 nazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
FORMUL      1C9    C24 H25 Cl1 F1 N5 O2

RESIDUE   1CA     54
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20  O21 H211 H212
CONECT      O3     1 C3
CONECT      O20    1 C20
CONECT      O21    2 C21  HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO     1 O21
END   
HET    1CA             54
HETSYN     1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE
HETNAM     1CA DESOXYCORTICOSTERONE
FORMUL      1CA    C21 H30 O3

RESIDUE   1CB     17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C1     4 C2   C4   N2   H1
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     4 C4   C3   H51  H52
CONECT      C3     4 C2   C5   H31  H32
CONECT      N2     3 C1  HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    1CB             17
HETNAM     1CB CYCLOPENTANAMINE
FORMUL      1CB    C5 H11 N1

RESIDUE   1CC     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N1   H9
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C5     3 C6   C4   C21
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H11  H12
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C21    3 C5   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H13
CONECT      O3'    2 C3'  H14
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 N4
CONECT      H12    1 N4
CONECT      H13    1 O23
CONECT      H14    1 O3'
CONECT      OP3    2 P    H16
xxCONECT      H16    1 OP3
END   
HET    1CC             37
HETNAM     1CC 5-carboxy-2'-deoxycytidine monophosphate
FORMUL      1CC    C10 H14 N3 O9 P1

RESIDUE   1CD     51
CONECT      C1     4 C6  H11A  H12 H13A
CONECT      N2     3 C3   C6   C30
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   O12  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   N2   C5   H6
CONECT      C7     3 C8   C9   N10
CONECT      C8     3 C7   C11  O12
CONECT      C9     3 C7   C13  N14
CONECT      N10    2 C7   C15
CONECT      C11    3 C8   C16  H11
CONECT      O12    2 C4   C8
CONECT      C13    3 C9   C16  H13
CONECT      N14    3 C9   C17  H14
CONECT      C15    3 N10  C17  C18
CONECT      C16    3 C11  C13  H16
CONECT      C17    3 N14  C15  O19
CONECT      C18    3 C15  C20  C21
CONECT      O19    1 C17
CONECT      C20    3 C18  C22  N23
CONECT      C21    3 C18  C24  H21
CONECT      C22    3 C20  C25  C26
CONECT      N23    3 C20  N27  H23
CONECT      C24    3 C21  C26  H24
CONECT      C25    3 C22  N27  O29
CONECT      C26    3 C22  C24  H26
CONECT      N27    3 N23  C25  C28
CONECT      C28    4 N27  C30 H281 H282
CONECT      O29    1 C25
CONECT      C30    4 N2   C28 H301 H302
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H23    1 N23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    1CD             51
HETSYN     1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,
HETSYN   2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7
HETSYN   3 1CD ,8,11,12- TETRAHYDRO-10-METHYL-,(10R,12S)
HETNAM     1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC
HETNAM   2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,
HETNAM   3 1CD 4,6,17(25 ),18,20-HEPTAENE-23,26-DIONE
FORMUL      1CD    C22 H21 N5 O3

RESIDUE   1CE     32
CONECT      O20    1 C12
CONECT      C12    3 O20  N7   C11
CONECT      N7     3 C12  C6   C8
CONECT      C6     4 N7   C3   H6   H6A
CONECT      C3     3 C6   N2   N4
CONECT      N2     2 C3   N1
CONECT      N4     3 C3   N5   HN4
CONECT      N5     2 N4   N1
CONECT      N1     2 N2   N5
CONECT      C11    3 C12  C13  C10
CONECT      C13    3 C11  C16  C14
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C14  H19 H19A
CONECT      C14    3 C13  C19  S15
CONECT      S15    2 C14  C10
CONECT      C10    3 C11  S15  N9
CONECT      N9     2 C10  C8
CONECT      C8     3 N7   N9   H8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H8     1 C8
END   
HET    1CE             32
HETNAM     1CE 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzoth
HETNAM   2 1CE ieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      1CE    C12 H12 N6 O1 S1

RESIDUE   1CF     30
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C11    4 C12  O11  H11  H12
CONECT      C12    4 C11  O1   H21  H22
CONECT      C3     4 C4   C2   O3   H3
CONECT      O11    2 C11  H6
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O1     2 C12  C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H3     1 C3
CONECT      H6     1 O11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    1CF             30
HETSYN     1CF 2-hydroxyethyl 6-deoxy-beta-L-galactoside; 2-hydroxyeth
HETSYN   2 1CF yl 6-deoxy-L-galactoside; 2-hydroxyethyl 6-deoxy-galact
HETSYN   3 1CF oside
HETNAM     1CF 2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside
FORMUL      1CF    C8 H16 O6

RESIDUE   1CG     52
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C1   H2
CONECT      C13    3 C12  O30  N27
CONECT      C15    3 C20  C16  C14
CONECT      C17    3 C18  C16  H3
CONECT      C20    3 C15  C19  H4
CONECT      C22    3 C23  O24  N21
CONECT      C28    3 C29  C31  N27
CONECT      O26    2 C23  H5
CONECT      C23    3 C22  O26  O25
CONECT      O25    1 C23
CONECT      O24    1 C22
CONECT      N21    3 C22  C18  H6
CONECT      C18    3 C17  N21  C19
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C20  C18  H8
CONECT      C14    4 C15  C12  H9   H10
CONECT      C12    4 C13  C14  S9   H11
CONECT      S9     4 C12  O10  O11  N8
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N8     3 C5   S9   H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   F7   C1
CONECT      F7     1 C2
CONECT      C1     3 C6   C2   H14
CONECT      O30    2 C13  C29
CONECT      C29    3 C28  O30  C34
CONECT      C34    3 C29  C33  H15
CONECT      C33    3 C34  C32  H16
CONECT      C32    3 C33  C31  H17
CONECT      C31    3 C28  C32  H18
CONECT      N27    2 C13  C28
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 O26
CONECT      H6     1 N21
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C12
CONECT      H12    1 N8
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C34
CONECT      H16    1 C33
CONECT      H17    1 C32
CONECT      H18    1 C31
END   
HET    1CG             52
HETNAM     1CG [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)su
HETNAM   2 1CG lfamoyl]ethyl}phenyl)amino](oxo)acetic acid
FORMUL      1CG    C23 H18 F1 N3 O6 S1

RESIDUE   1CH     46
CONECT      O17    2 C15  H1
CONECT      C15    3 O17  O16  C14
CONECT      O16    1 C15
CONECT      C14    4 C15  C18  N13  H2
CONECT      C18    4 C14  C19  H3   H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C23  C21  H7
CONECT      C21    3 C22  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      N13    3 C14  C10  H10
CONECT      C10    3 N13  N9   C3
CONECT      N9     2 C10  C8
CONECT      C8     4 N9   C12  C11  C7
CONECT      C12    4 C8   H11  H12  H13
CONECT      C11    4 C8   H14  H15  H16
CONECT      C7     4 C8   C2   H17  H18
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C5   C1   H21
CONECT      C1     3 C2   C6   H22
CONECT      H1     1 O17
CONECT      H2     1 C14
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C22
CONECT      H8     1 C21
CONECT      H9     1 C20
CONECT      H10    1 N13
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C1
END   
HET    1CH             46
HETNAM     1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylal
HETNAM   2 1CH anine
FORMUL      1CH    C20 H22 N2 O2

RESIDUE   1CI     19
CONECT      C11    3 C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  CL   C8
CONECT      CL     1 C9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   N1
CONECT      N1     3 C6   C5   C2
CONECT      C5     3 N1   C4   H5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    1CI             19
HETNAM     1CI 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE
FORMUL      1CI    C9 H7 Cl1 N2

RESIDUE   1CJ     26
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   O2   C2   H2
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   C10  H3   H4
CONECT      C10    4 C9   H5   H6   H7
CONECT      C2     3 C1   C8   C3
CONECT      C8     3 C2   N2   H8
CONECT      N2     2 C8   N1
CONECT      N1     3 N2   C3   C7
CONECT      C3     3 C2   N1   C4
CONECT      C7     3 N1   C6   H9
CONECT      C6     3 C7   C5   H10
CONECT      C5     3 C6   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C4
END   
HET    1CJ             26
HETNAM     1CJ (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
FORMUL      1CJ    C10 H12 N2 O2

RESIDUE   1CK     26
CONECT      N1I    2 N1K  CAP
CONECT      N1J    3 CAL  CAP HN1J
CONECT      N1K    3 N1I  CAM  H10
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAB    1 CAL
CONECT     BRAC    1 CAN
CONECT      CAD    3 CAF  CAN  HAD
CONECT      CAE    3 CAG  CAN  HAE
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAH    3 CAM  CAP  HAH
CONECT      CAL    3 N1J  OAB  CAO
CONECT      CAM    3 N1K  CAA  CAH
CONECT      CAN    3BRAC  CAD  CAE
CONECT      CAO    3 CAF  CAG  CAL
CONECT      CAP    3 N1I  N1J  CAH
CONECT     HN1J    1 N1J
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      H10    1 N1K
END   
HET    1CK             26
HETNAM     1CK 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
FORMUL      1CK    C11 H10 Br1 N3 O1

RESIDUE   1CL     15
CONECT      S1     4 FE1  FE2  FE4  FE8
CONECT      FE1    3 S1   S2A  S3A
CONECT      FE2    3 S1   S2A  S4A
CONECT      FE3    3 S2A  S3A  S4A
CONECT      FE4    3 S1   S3A  S4A
CONECT      FE5    2 S2B  S4B
CONECT      FE6    2 S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1   S3B  S4B
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3A    3 FE1  FE3  FE4
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    1CL             15
HETNAM     1CL FE(8)-S(7) CLUSTER, OXIDIZED
FORMUL      1CL    Fe8 S7

RESIDUE   1CM     34
CONECT      O23    1 C22
CONECT      C22    3 O23  C31  N21
CONECT      C31    4 C22  C36  C32  H31
CONECT      C36    4 C31  C35 H361 H362
CONECT      C35    4 C36 H351 H352 H353
CONECT      C33    3 C32  C11  H33
CONECT      C32    3 C31  C33  C10
CONECT      C41    3 C42  C10  H41
CONECT      C42    3 C41  C11  H42
CONECT      N21    3 C22  C14  H21
CONECT      C14    3 N21  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C11    3 C33  C42  H11
CONECT      C16    3 C15  N11  H16
CONECT      N11    2 C16  C12
CONECT      C12    3 N11  C13  H12
CONECT      C10    3 C32  C41  H10
CONECT      C13    3 C14  C12  H13
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H33    1 C33
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H21    1 N21
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    1CM             34
HETNAM     1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE
FORMUL      1CM    C15 H16 N2 O1

RESIDUE   1CN     29
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 N3   C1
CONECT      N3     2 N2   C2
CONECT      S2     2 C1   C2
CONECT      C1     3 S1   N2   S2
CONECT      C2     3 N3   S2   N4
CONECT      N4     3 C2   S3   HN4
CONECT      S3     4 N4   O3   O4   C3
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      C4     3 C5   C3   H4
CONECT      C8     3 C6   C3   H8
CONECT      C5     3 C4   C7   F
CONECT      C7     3 C5   C6   N5
CONECT      C6     3 C8   C7   CL
CONECT      C3     3 S3   C4   C8
CONECT      F      1 C5
CONECT      CL     1 C6
CONECT      N5     3 C7  HN51 HN52
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    1CN             29
HETNAM     1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,
HETNAM   2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1CN    C8 H7 Cl1 F1 N5 O4 S3

RESIDUE   1CO     22
CONECT      C2     4 C3   C1   H1   H2
CONECT      C6     4 C3   H3   H4   H5
CONECT      C5     3 C4   O4   O3
CONECT      C4     4 C5   C3   H6   H7
CONECT      C3     4 C2   C6   C4   O7
CONECT      C1     4 C2   S2   H8   H9
CONECT      O4     2 C5   H10
CONECT      O3     1 C5
CONECT      O7     2 C3   H11
CONECT      S2     2 C1   H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 O4
CONECT      H11    1 O7
CONECT      H12    1 S2
END   
HET    1CO             22
HETNAM     1CO (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
FORMUL      1CO    C6 H12 O3 S1

RESIDUE   1CP     92
CONECT      O18    2 C43  H18
CONECT      C43    3 O18  O28  C42
CONECT      O28    1 C43
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C8  H411 H412
CONECT      C8     3 C41  C7   C9
CONECT      C7     3 C8   C7A  C6
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C9     3 C8   C10  N22
CONECT      C10    4 C9   C11 H101 H102
CONECT      N22    3 C9   C6   H22
CONECT      C6     3 C7   N22  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C4   C1   H21
CONECT      C3     3 C4   C31  C2
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O23  O13
CONECT      O23    1 C33
CONECT      O13    2 C33  H13
CONECT      C2     3 C3   C2A  C1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C1     3 N21  C2   C20
CONECT      C20    4 C1   C19 H201 H202
CONECT      C19    3 C20  N24  C18
CONECT      N24    3 C19  C16  H24
CONECT      C18    3 C19  C61  C17
CONECT      C61    4 C18  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  O1R  O2R
CONECT      O1R    2 C63  H1R
CONECT      O2R    1 C63
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17 H861 H862 H863
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  H23
CONECT      C11    3 C10  N23  C12
CONECT      C12    3 C11  C81  C13
CONECT      C81    4 C12 H811 H812 H813
CONECT      C13    3 C14  C12  C91
CONECT      C91    4 C13  C92 H911 H912
CONECT      C92    4 C91  C53 H921 H922
CONECT      C53    3 C92  O2M  O1M
CONECT      O2M    1 C53
CONECT      O1M    2 C53  H1M
CONECT      H18    1 O18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H22    1 N22
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H21    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H13    1 O13
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 N24
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H1R    1 O1R
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 N23
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H1M    1 O1M
END   
HET    1CP             92
HETNAM     1CP COPROPORPHYRINOGEN I
FORMUL      1CP    C36 H44 N4 O8

RESIDUE   1CQ     44
CONECT      CAO    3 CAP  CAF  H1
CONECT      CAP    3 CAO  CAQ  H2
CONECT      CAQ    3 CAP  OAY  CAR
CONECT      OAY    2 CAQ  H3
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAF  H5
CONECT      CAF    3 CAO  CAS  CAB
CONECT      CAB    3 CAF  CAC  CAA
CONECT      CAC    3 CAB  CAG  NAD
CONECT      CAG    3 CAC  CAT  CAX
CONECT      CAT    3 CAG  CAU  H6
CONECT      CAU    3 CAT  CAV  H7
CONECT      CAV    3 CAU  OAZ  CAW
CONECT      OAZ    2 CAV  H8
CONECT      CAW    3 CAV  CAX  H9
CONECT      CAX    3 CAG  CAW  H10
CONECT      NAD    3 CAC  NAE  H11
CONECT      NAE    2 NAD  CAA
CONECT      CAA    3 CAB  NAE  NAH
CONECT      NAH    3 CAA  CAI  H12
CONECT      CAI    3 NAH  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  H13
CONECT      CAK    3 CAJ  CAL  H14
CONECT      CAL    3 CAK  OBA  CAM
CONECT      OBA    2 CAL  H15
CONECT      CAM    3 CAL  CAN  H16
CONECT      CAN    3 CAI  CAM  H17
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 OAY
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAT
CONECT      H7     1 CAU
CONECT      H8     1 OAZ
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 NAD
CONECT      H12    1 NAH
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 OBA
CONECT      H16    1 CAM
CONECT      H17    1 CAN
END   
HET    1CQ             44
HETNAM     1CQ 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}d
HETNAM   2 1CQ iphenol
FORMUL      1CQ    C21 H17 N3 O3

RESIDUE   1CR    177
CONECT      C01    4 C02  C21  H01 H01A
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  O01
CONECT      C05    3 C04  C06  O02
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  O04
CONECT      C12    3 C11  C13  O05
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  C15
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O07
CONECT      C19    3 C18  C20  O08
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C01  C16  C20
CONECT      C22    4 C23  C42  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O09
CONECT      C26    3 C25  C27  O10
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  O03
CONECT      C33    3 C32  C34  O11
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  C36
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  O06
CONECT      C40    3 C39  C41  O12
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C22  C37  C41
CONECT      C46    4 O04  H46 H46A H46B
CONECT      C47    4 C51  O06  H47 H47A
CONECT      C51    4 C47  O05  H51 H51A
CONECT      C52    4 C60  O08  H52 H52A
CONECT      C56    4 C58  O03  H56 H56A
CONECT      C57    4 O01  H57 H57A H57B
CONECT      C58    4 C56  O02  H58 H58A
CONECT      C59    4 O07  H59 H59A H59B
CONECT      C60    4 C52  O09  H60 H60A
CONECT      O01    2 C04  C57
CONECT      O02    2 C05  C58
CONECT      O03    2 C32  C56
CONECT      O04    2 C11  C46
CONECT      O05    2 C12  C51
CONECT      O06    2 C39  C47
CONECT      O07    2 C18  C59
CONECT      O08    2 C19  C52
CONECT      O09    2 C25  C60
CONECT      O10    2 C26  C70
CONECT      O11    2 C33  CT5
CONECT      O12    2 C40  CT3
CONECT      C61    3 C62  C67  S1
CONECT      C62    3 C61  C64  H62
CONECT      C64    3 C62  C65  H64
CONECT      C65    3 C64  C66  C68
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C61  C66  H67
CONECT      C68    4 C65  C69  H68 H68A
CONECT      C69    4 C68  N4   H69 H69A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      S1     4 C61  N1   O13  O14
CONECT      C70    4 O10  C71  H70 H70A
CONECT      C71    3 C70  C72  N2
CONECT      C72    3 C71  N4   H72
CONECT      N2     2 C71  N3
CONECT      N3     2 N2   N4
CONECT      N4     3 C69  C72  N3
CONECT      CT5    4 O11  CN5  HT5 HT5A
CONECT      CN5    3 CT5  CN6  NN7
CONECT      CN6    3 CN5  NN9  HN6
CONECT      NN7    2 CN5  NN8
CONECT      NN8    2 NN7  NN9
CONECT      NN9    3 CN6  NN8  CI5
CONECT      CI5    4 NN9  CI6  HI5 HI5A
CONECT      CI6    4 CI5  CO5  HI6 HI6A
CONECT      CO5    3 CI6  O51  O52
CONECT      O51    1 CO5
CONECT      O52    2 CO5 HO52
CONECT      CO3    3 O31  O32  CI4
CONECT      O31    2 CO3 HO31
CONECT      O32    1 CO3
CONECT      CI3    4 CI4  NN6  HI3 HI3A
CONECT      CI4    4 CO3  CI3  HI4 HI4A
CONECT      NN4    2 NN5  CN3
CONECT      NN5    2 NN4  NN6
CONECT      NN6    3 CI3  NN5  CN4
CONECT      CT3    4 O12  CN3  HT3 HT3A
CONECT      CN3    3 NN4  CT3  CN4
CONECT      CN4    3 NN6  CN3  HN4
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT      H72    1 C72
CONECT      HT5    1 CT5
CONECT     HT5A    1 CT5
CONECT      HN6    1 CN6
CONECT      HI5    1 CI5
CONECT     HI5A    1 CI5
CONECT      HI6    1 CI6
CONECT     HI6A    1 CI6
CONECT     HO52    1 O52
CONECT     HO31    1 O31
CONECT      HI3    1 CI3
CONECT     HI3A    1 CI3
CONECT      HI4    1 CI4
CONECT     HI4A    1 CI4
CONECT      HT3    1 CT3
CONECT     HT3A    1 CT3
CONECT      HN4    1 CN4
END   
HET    1CR            177
HETSYN     1CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl
HETSYN   2 1CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46
HETSYN   3 1CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3
HETSYN   4 1CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta
HETSYN   5 1CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4
HETSYN   6 1CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2
HETSYN   7 1CR ,3-triazole-4,1-diyl)}dipropanoic acid
HETNAM     1CR PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b
HETNAM   2 1CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr
HETNAM   3 1CR iazol-1-yl)propanoic acid]-cryptophane-A
FORMUL      1CR    C74 H74 N10 O18 S1

RESIDUE   1CS     35
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      O4'    2 C5'  C4'
CONECT      C4'    3 O4'  N5'  N3'
CONECT      N5'    2 C4'  C6'
CONECT      C6'    3 N5'  C7'  N1'
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  N10  N3'
CONECT      N10    3 C2'  C9   H10
CONECT      C9     3 N10  O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   S7   HN8
CONECT      S7     4 N8   O7A  O7B  C2
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      C2     3 S7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6  CL11
CONECT      N3'    2 C4'  C2'
CONECT     CL11    1 C1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H10    1 N10
CONECT      HN8    1 N8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1CS             35
HETNAM     1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-
HETNAM   2 1CS TRIAZIN-2-YL)UREA
FORMUL      1CS    C12 H12 Cl1 N5 O4 S1

RESIDUE   1CT     38
CONECT      OAA    1 CAS
CONECT      OAB    1 PAY
CONECT      OAC    2 PAY HOAC
CONECT      OAD    2 PAY HOAD
CONECT      FAE    1 CAX
CONECT      FAF    1 CAX
CONECT      FAG    1 CAX
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAK  CAM  HAI
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAK    3 CAI  CAO  HAK
CONECT      CAL    3 CAH  CAT  HAL
CONECT      CAM    3 CAI  CAU  HAM
CONECT      CAN    3 CAJ  CAV  HAN
CONECT      CAO    3 CAK  CAW  HAO
CONECT      CAP    4 OAR  CAS  HAP HAPA
CONECT      NAQ    3 CAS  CAT HNAQ
CONECT      OAR    2 CAP  CAU
CONECT      CAS    3 OAA  CAP  NAQ
CONECT      CAT    3 CAL  NAQ  CAV
CONECT      CAU    3 CAM  OAR  CAW
CONECT      CAV    3 CAN  CAT  CAX
CONECT      CAW    3 CAO  CAU  PAY
CONECT      CAX    4 FAE  FAF  FAG  CAV
CONECT      PAY    4 OAB  OAC  OAD  CAW
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    1CT             38
HETNAM     1CT [2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)ph
HETNAM   2 1CT enyl]phosphonic acid
FORMUL      1CT    C15 H13 F3 N1 O5 P1

RESIDUE   1CU      4
CONECT      CU     1 O1
CONECT      O1     3 CU  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    1CU              4
HETNAM     1CU COPPER ION, 1 WATER COORDINATED
FORMUL      1CU    Cu1 H2 O1 2+

RESIDUE   1CV    104
CONECT      C1     4 C2   S2   S1P  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      S2     2 C1   HS2
CONECT      C3     4 C2   C4   C6   O7
CONECT      O3     1 C5
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C5   HO4
CONECT      C5     3 O3   C4   O4
CONECT      C6     4 C3   H6   H6A  H6B
CONECT      O7     2 C3   HO7
CONECT      C1'    4 C2'  O4'  N9A  H1'
CONECT      C10    4 O10  C11  C9P  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  O6A  H12 H12A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5'
CONECT      S1P    2 C1   C2P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O7A  O8A  O9A
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1A  C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 C12  P2A
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3'
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3' HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1'  C4A  C8A
CONECT      O9A    2 P3' HO9A
CONECT      C9P    3 C10  N8P  O9P
CONECT      O9P    1 C9P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HS2    1 S2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO7    1 O7
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H2AA    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3'    1 C3'
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4'    1 C4'
xxCONECT     HO4A    1 O4A
CONECT     HN4P    1 N4P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
END   
HET    1CV            104
HETNAM     1CV (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin
HETNAM   2 1CV -9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-
HETNAM   3 1CV 3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-s
HETNAM   4 1CV ulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat
HETNAM   5 1CV ricosan-23-oic acid 3,5-dioxide
FORMUL      1CV    C27 H46 N7 O19 P3 S2

RESIDUE   1CW     18
CONECT      O      1 C5
CONECT      C5     3 O    O1   C4
CONECT      O1     2 C5   H1
CONECT      C4     3 C5   C3   C6
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   C    H4
CONECT      C6     3 C4   O2   C
CONECT      O2     2 C6   H5
CONECT      C      3 C1   C6   N
CONECT      N      3 C    H6   H7
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 O2
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    1CW             18
HETNAM     1CW 3-amino-2-hydroxybenzoic acid
FORMUL      1CW    C7 H7 N1 O3

RESIDUE   1CX     36
CONECT      N1     2 C3   C12
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   I1
CONECT      C7     3 C8   C13  C12
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  F1
CONECT      C13    3 C7   O1   N2
CONECT      C15    4 C14  O3   H15 H15A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   F3
CONECT      C3     3 N1   C4   C2
CONECT      I1     1 C6
CONECT      C9     3 C8   C10  H9
CONECT      C11    4 C10  C12  F2   H11
CONECT      C12    3 N1   C7   C11
CONECT      F1     1 C10
CONECT      F2     1 C11
CONECT      F3     1 C2
CONECT      O1     1 C13
CONECT      N2     3 C13  O2   HN2
CONECT      O2     2 N2   C14
CONECT      C14    4 C15  O2   H14 H14A
CONECT      O3     2 C15  HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HO3    1 O3
END   
HET    1CX             36
HETNAM     1CX (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2
HETNAM   2 1CX -hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
FORMUL      1CX    C15 H12 F3 I1 N2 O3

RESIDUE   1CY     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     3 C4   C6   C11
CONECT      C6     4 N1   N5   C9   C10
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   HN8 HN8A
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C10    4 C6   H10 H10A H10B
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15 CL17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     CL17    1 C14
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    1CY             31
HETSYN     1CY Cycloguanil
HETNAM     1CY 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triaz
HETNAM   2 1CY ine-2,4-diamine
FORMUL      1CY    C11 H14 Cl1 N5

RESIDUE   1CZ    102
CONECT      O4     2 C5   H1
CONECT      C5     3 O4   O3   C4
CONECT      O3     1 C5
CONECT      C4     4 C5   C3   H2   H3
CONECT      C3     4 C4   O7   C6   C2
CONECT      O7     2 C3   H4
CONECT      C6     4 C3   H5   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     3 C2   S2P  S1P
CONECT      S2P    1 C1
CONECT      S1P    2 C1   C2P
CONECT      C2P    4 S1P  C3P  H10  H11
CONECT      C3P    4 C2P  N4P  H12  H13
CONECT      N4P    3 C3P  C5P  H14
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H15  H16
CONECT      C7P    4 C6P  N8P  H17  H18
CONECT      N8P    3 C7P  C9P  H19
CONECT      C9P    3 N8P  O9P  C10
CONECT      O9P    1 C9P
CONECT      C10    4 C9P  O10  C11  H20
CONECT      O10    2 C10  H21
CONECT      C11    4 C10  C13  C14  C12
CONECT      C13    4 C11  H22  H23  H24
CONECT      C14    4 C11  H25  H26  H27
CONECT      C12    4 C11  O6A  H28  H29
CONECT      O6A    2 C12  P2A
CONECT      P2A    4 O6A  O5A  O4A  O3A
CONECT      O5A    1 P2A
CONECT      O4A    2 P2A  H30
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5'
CONECT      O1A    2 P1A  H31
CONECT      O2A    1 P1A
CONECT      O5'    2 P1A  C5'
CONECT      C5'    4 O5'  C4'  H32  H33
CONECT      C4'    4 C5'  C3'  O4'  H34
CONECT      C3'    4 C4'  O3'  C2'  H35
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O9A  O8A  O7A
CONECT      O9A    1 P3'
CONECT      O8A    2 P3'  H36
CONECT      O7A    2 P3'  H37
CONECT      C2'    4 C3'  O2'  C1'  H38
CONECT      O2'    2 C2'  H39
CONECT      C1'    4 C2'  O4'  N9A  H40
CONECT      O4'    2 C4'  C1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H41
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H42  H43
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H44
CONECT      N3A    2 C4A  C2A
CONECT      H1     1 O4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 O7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C2P
CONECT      H11    1 C2P
CONECT      H12    1 C3P
CONECT      H13    1 C3P
CONECT      H14    1 N4P
CONECT      H15    1 C6P
CONECT      H16    1 C6P
CONECT      H17    1 C7P
CONECT      H18    1 C7P
CONECT      H19    1 N8P
CONECT      H20    1 C10
CONECT      H21    1 O10
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C12
CONECT      H29    1 C12
xxCONECT      H30    1 O4A
xxCONECT      H31    1 O1A
CONECT      H32    1 C5'
CONECT      H33    1 C5'
CONECT      H34    1 C4'
CONECT      H35    1 C3'
xxCONECT      H36    1 O8A
xxCONECT      H37    1 O7A
CONECT      H38    1 C2'
CONECT      H39    1 O2'
CONECT      H40    1 C1'
CONECT      H41    1 C8A
CONECT      H42    1 N6A
CONECT      H43    1 N6A
CONECT      H44    1 C2A
END   
HET    1CZ            102
HETNAM     1CZ  (3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-
HETNAM   2 1CZ yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5
HETNAM   3 1CZ ,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thio
HETNAM   4 1CZ xo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos
HETNAM   5 1CZ an-23-oic acid 3,5-dioxide
FORMUL      1CZ    C27 H44 N7 O19 P3 S2

RESIDUE   1D0     49
CONECT      N1     2 C61  C21
CONECT      C2     3 O    C3   C1
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      O      2 C2   H4
CONECT      C3     3 C2   C4   H5
CONECT      C1     3 C2   C6   N
CONECT      N      3 C1   CB   H6
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P    H7
CONECT      O2P    2 P    H8
CONECT      O4P    2 P    C5M
CONECT      C5M    4 O4P  C51  H9   H10
CONECT      C51    3 C5M  C61  C41
CONECT      C61    3 N1   C51  H11
CONECT      C41    3 C51  C31  C4A
CONECT      C31    3 C41  O3   C21
CONECT      O3     2 C31  H12
CONECT      C21    3 N1   C31  C2A
CONECT      C2A    4 C21  H13  H14  H15
CONECT      C4A    4 C41  N2   H16  H17
CONECT      N2     2 C4A  CA
CONECT      CA     3 N2   C    CB
CONECT      C      3 CA   O1   OXT
CONECT      O1     2 C    H18
CONECT      OXT    1 C
CONECT      CB     4 N    CA   H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O
CONECT      H5     1 C3
CONECT      H6     1 N
xxCONECT      H7     1 O1P
xxCONECT      H8     1 O2P
CONECT      H9     1 C5M
CONECT      H10    1 C5M
CONECT      H11    1 C61
CONECT      H12    1 O3
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C2A
CONECT      H16    1 C4A
CONECT      H17    1 C4A
CONECT      H18    1 O1
CONECT      H19    1 CB
CONECT      H20    1 CB
END   
HET    1D0             49
HETNAM     1D0 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETNAM   2 1D0 ridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]prop
HETNAM   3 1D0 anoic acid
FORMUL      1D0    C17 H20 N3 O8 P1

RESIDUE   1D1     47
CONECT      O23    1 C13
CONECT      C13    3 O23  N12  C14
CONECT      N12    3 C13  C24  C9
CONECT      C24    4 N12  H1   H2   H3
CONECT      C9     3 N12  C8   C10
CONECT      C8     3 C9   N7   H4
CONECT      N7     2 C8   C6
CONECT      C14    4 C13  C21  N15  H5
CONECT      C21    4 C14  C22  H6   H7
CONECT      C22    4 C21  H8   H9   H10
CONECT      N15    3 C14  C16  C10
CONECT      C16    4 N15  C20  C17  H11
CONECT      C20    4 C16  C19  H12  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C10    3 C9   N15  N11
CONECT      N11    2 C10  C6
CONECT      C6     3 N7   N11  C2
CONECT      C2     3 C6   C3   N1
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C4   N1   H22
CONECT      N1     3 C2   C5   H23
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C8
CONECT      H5     1 C14
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 N1
END   
HET    1D1             47
HETNAM     1D1 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-
HETNAM   2 1D1 7,8-dihydropteridin-6(5H)-one
FORMUL      1D1    C18 H23 N5 O1

RESIDUE   1D2     63
CONECT      O2     2 C10 H22O
CONECT      C10    4 O2   C9   C11  H10
CONECT      C9     4 C10  O3   O1   H9
CONECT      O3     2 C9   C15
CONECT      C15    4 O3   C16  C14  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C14    4 C15  C11 H141 H142
CONECT      C11    4 C10  C14  N    H11
CONECT      N      3 C11  C12  C13
CONECT      C12    4 N   H121 H122 H123
CONECT      C13    4 N   H131 H132 H133
CONECT      O1     2 C9   C8
CONECT      C8     4 O1   C7   C17  H8
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   C20 H11C H12C
CONECT      C20    4 C1   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C8   C18 H171 H172
CONECT     H22O    1 O2
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H123    1 C12
END   
HET    1D2             63
HETNAM     1D2 CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XY
HETNAM   2 1D2 LO-HEXOPYRANOSIDE
FORMUL      1D2    C20 H39 N1 O3

RESIDUE   1D4     66
CONECT      O3     2 C12  H3
CONECT      C12    4 O3   C5   C9   H12
CONECT      C5     4 C12  O2   O1   H5
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   C7   C8   H6
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C8     4 C6   C9  H81C H82C
CONECT      C9     4 C12  C8   N    H9
CONECT      N      3 C9   C10  C11
CONECT      C10    4 N   H101 H102 H103
CONECT      C11    4 N   H111 H112 H113
CONECT      O1     2 C5   C4
CONECT      C4     4 O1   C13  C3   H4
CONECT      C13    4 C4   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C1  H211 H212
CONECT      C1     4 C21  C2  H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      H3     1 O3
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
END   
HET    1D4             66
HETNAM     1D4 CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-X
HETNAM   2 1D4 YLO-HEXOPYRANOSIDE
FORMUL      1D4    C21 H41 N1 O3

RESIDUE   1D5     44
CONECT      OAA    2 CAS  H1
CONECT      CAS    3 OAA  OAD  CAP
CONECT      OAD    1 CAS
CONECT      CAP    4 CAS  CAZ  H2   H3
CONECT      CAZ    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAZ  CAM  H4
CONECT      CAM    3 CAJ  CBB  H5
CONECT      CAI    3 CAZ  CAL  H6
CONECT      CAL    3 CAI  CBB  H7
CONECT      CBB    3 CAM  CAL  NBE
CONECT      NBE    3 CBB  CBD  CAV
CONECT      CBD    4 NBE  CBC  CAW  H8
CONECT      CBC    3 CBD  SAQ  CAO
CONECT      SAQ    2 CBC  CAN
CONECT      CAN    3 SAQ  CAX  H9
CONECT      CAX    3 CAN  BRA  CAO
CONECT      BRA    1 CAX
CONECT      CAO    3 CBC  CAX  H10
CONECT      CAV    3 NBE  OAC  CAU
CONECT      OAC    1 CAV
CONECT      CAU    3 CAV  OAE  CAW
CONECT      OAE    2 CAU  H11
CONECT      CAW    3 CBD  CAU  CAT
CONECT      CAT    3 CAW  OAB  CBA
CONECT      OAB    1 CAT
CONECT      CBA    3 CAT  SAR  CAK
CONECT      SAR    2 CBA  CAY
CONECT      CAY    3 SAR  CLA  CAH
CONECT      CLA    1 CAY
CONECT      CAH    3 CAY  CAK  H12
CONECT      CAK    3 CBA  CAH  H13
CONECT      H1     1 OAA
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAJ
CONECT      H5     1 CAM
CONECT      H6     1 CAI
CONECT      H7     1 CAL
CONECT      H8     1 CBD
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 OAE
CONECT      H12    1 CAH
CONECT      H13    1 CAK
END   
HET    1D5             44
HETNAM     1D5 (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-
HETNAM   2 1D5 2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-
HETNAM   3 1D5 yl}phenyl)acetic acid
FORMUL      1D5    C21 H13 Br1 Cl1 N1 O5 S2

RESIDUE   1D6     56
CONECT      CAA    4 CBA  H1   H2   H3
CONECT      CBA    3 CAA  CAO  CAI
CONECT      CAO    3 CBA  CBD  H4
CONECT      CAI    3 CBA  CAH  H5
CONECT      CAH    3 CAI  CAJ  H6
CONECT      CAJ    3 CAH  CBD  H7
CONECT      CBD    3 CAO  CAJ  CAW
CONECT      CAW    3 CBD  OAC  CAZ
CONECT      OAC    1 CAW
CONECT      CAZ    3 CAW  CAY  CBI
CONECT      CAY    3 CAZ  OAF  CAX
CONECT      OAF    2 CAY  H10
CONECT      CAX    3 CAY  OAD  NBJ
CONECT      OAD    1 CAX
CONECT      NBJ    3 CAX  CBF  CBI
CONECT      CBF    3 NBJ  CAM  CAN
CONECT      CAM    3 CBF  CAK  H11
CONECT      CAK    3 CAM  CBB  H12
CONECT      CBB    3 CAK  CAS  CAL
CONECT      CAS    4 CBB  CAV  H13  H14
CONECT      CAV    3 CAS  OAE  OAB
CONECT      OAE    2 CAV  H15
CONECT      OAB    1 CAV
CONECT      CAL    3 CBB  CAN  H16
CONECT      CAN    3 CBF  CAL  H17
CONECT      CBI    4 CAZ  NBJ  CBE  H18
CONECT      CBE    3 CBI  CAQ  CAP
CONECT      CAQ    3 CBE  CBG  H19
CONECT      CBG    3 CAQ  OAT  CBH
CONECT      OAT    2 CBG  CAR
CONECT      CAR    4 OAT  OAU  H20  H8
CONECT      OAU    2 CAR  CBH
CONECT      CBH    3 CBG  OAU  CBC
CONECT      CBC    3 CBH  CLA  CAP
CONECT      CLA    1 CBC
CONECT      CAP    3 CBE  CBC  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAI
CONECT      H6     1 CAH
CONECT      H7     1 CAJ
CONECT      H10    1 OAF
CONECT      H11    1 CAM
CONECT      H12    1 CAK
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 OAE
CONECT      H16    1 CAL
CONECT      H17    1 CAN
CONECT      H18    1 CBI
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAP
CONECT      H8     1 CAR
END   
HET    1D6             56
HETNAM     1D6 {4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-
HETNAM   2 1D6 (3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phen
HETNAM   3 1D6 yl}acetic acid
FORMUL      1D6    C27 H20 Cl1 N1 O7

RESIDUE   1D8     53
CONECT      FAF    1 CBL
CONECT      CBL    4 FAF  FAG  FAH  CBH
CONECT      FAG    1 CBL
CONECT      FAH    1 CBL
CONECT      CBH    3 CBL  CAR  CAO
CONECT      CAR    3 CBH  CBD  H1
CONECT      CAO    3 CBH  CAK  H2
CONECT      CAK    3 CAO  CAM  H3
CONECT      CAM    3 CAK  CBD  H4
CONECT      CBD    3 CAR  CAM  CAX
CONECT      CAX    3 CBD  OAB  CBA
CONECT      OAB    1 CAX
CONECT      CBA    3 CAX  CAY  CBJ
CONECT      CAY    3 CBA  OAE  CAZ
CONECT      OAE    2 CAY  H5
CONECT      CAZ    3 CAY  OAC  NBK
CONECT      OAC    1 CAZ
CONECT      NBK    3 CAZ  CBF  CBJ
CONECT      CBF    3 NBK  CAQ  CAN
CONECT      CAQ    3 CBF  CBC  H6
CONECT      CBC    3 CAQ  CAW  CAL
CONECT      CAW    3 CBC  OAD  OAA
CONECT      OAD    2 CAW  H7
CONECT      OAA    1 CAW
CONECT      CAL    3 CBC  CAJ  H8
CONECT      CAJ    3 CAL  CAN  H9
CONECT      CAN    3 CBF  CAJ  H10
CONECT      CBJ    4 CBA  NBK  CBE  H11
CONECT      CBE    3 CBJ  CAS  CAP
CONECT      CAS    3 CBE  CBG  H12
CONECT      CBG    3 CAS  OAU  CBI
CONECT      OAU    2 CBG  CAT
CONECT      CAT    4 OAU  OAV  H13  H14
CONECT      OAV    2 CAT  CBI
CONECT      CBI    3 CBG  OAV  CBB
CONECT      CBB    3 CBI  CLA  CAP
CONECT      CLA    1 CBB
CONECT      CAP    3 CBE  CBB  H15
CONECT      H1     1 CAR
CONECT      H2     1 CAO
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 OAE
CONECT      H6     1 CAQ
CONECT      H7     1 OAD
CONECT      H8     1 CAL
CONECT      H9     1 CAJ
CONECT      H10    1 CAN
CONECT      H11    1 CBJ
CONECT      H12    1 CAS
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAP
END   
HET    1D8             53
HETNAM     1D8 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-o
HETNAM   2 1D8 xo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol
HETNAM   3 1D8 -1-yl}benzoic acid
FORMUL      1D8    C26 H15 Cl1 F3 N1 O7

RESIDUE   1D9     53
CONECT      FAI    1 CBL
CONECT      CBL    4 FAI  FAJ  FAK  CBH
CONECT      FAJ    1 CBL
CONECT      FAK    1 CBL
CONECT      CBH    3 CBL  CAW  CAT
CONECT      CAW    3 CBH  CBE  H1
CONECT      CAT    3 CBH  CAN  H2
CONECT      CAN    3 CAT  CAQ  H3
CONECT      CAQ    3 CAN  CBE  H4
CONECT      CBE    3 CAW  CAQ  CBI
CONECT      CBI    4 CBE  NBJ  CBB  H5
CONECT      NBJ    3 CBI  CBF  CBA
CONECT      CBF    3 NBJ  CAU  CAR
CONECT      CAU    3 CBF  CBC  H6
CONECT      CBC    3 CAU  CAX  CAO
CONECT      CAX    3 CBC  OAD  OAA
CONECT      OAD    1 CAX
CONECT      OAA    2 CAX  H7
CONECT      CAO    3 CBC  CAL  H8
CONECT      CAL    3 CAO  CAR  H9
CONECT      CAR    3 CBF  CAL  H10
CONECT      CBA    3 NBJ  OAC  CAZ
CONECT      OAC    1 CBA
CONECT      CAZ    3 CBA  OAE  CBB
CONECT      OAE    2 CAZ  H11
CONECT      CBB    3 CBI  CAZ  CAY
CONECT      CAY    3 CBB  OAB  CBD
CONECT      OAB    1 CAY
CONECT      CBD    3 CAY  CAV  CAP
CONECT      CAV    3 CBD  CBG  H12
CONECT      CBG    3 CAV  CBK  CAS
CONECT      CBK    4 CBG  FAG  FAH  FAF
CONECT      FAG    1 CBK
CONECT      FAH    1 CBK
CONECT      FAF    1 CBK
CONECT      CAS    3 CBG  CAM  H13
CONECT      CAM    3 CAS  CAP  H14
CONECT      CAP    3 CBD  CAM  H15
CONECT      H1     1 CAW
CONECT      H2     1 CAT
CONECT      H3     1 CAN
CONECT      H4     1 CAQ
CONECT      H5     1 CBI
CONECT      H6     1 CAU
CONECT      H7     1 OAA
CONECT      H8     1 CAO
CONECT      H9     1 CAL
CONECT      H10    1 CAR
CONECT      H11    1 OAE
CONECT      H12    1 CAV
CONECT      H13    1 CAS
CONECT      H14    1 CAM
CONECT      H15    1 CAP
END   
HET    1D9             53
HETNAM     1D9 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-
HETNAM   2 1D9 5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-y
HETNAM   3 1D9 l}benzoic acid
FORMUL      1D9    C26 H15 F6 N1 O5

RESIDUE   1DA     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   C1
CONECT      N6     3 C6  HN61 HN62
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    1DA             33
HETNAM     1DA 1-DEAZA-ADENOSINE
FORMUL      1DA    C11 H14 N4 O4

RESIDUE   1DB     36
CONECT      O3     1 S
CONECT      S      4 O3   O1   O2   C1
CONECT      O1     2 S    H1
CONECT      O2     1 S
CONECT      C1     4 S    C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    1DB             36
HETSYN     1DB DECANE-1-SULFONIC ACID
HETNAM     1DB 1-DECANE-SULFONIC-ACID
FORMUL      1DB    C10 H22 O3 S1

RESIDUE   1DC     42
CONECT      CAH    3 CAF  CAS  H1
CONECT      CAF    3 CAH  NAN  H2
CONECT      NAN    2 CAF  CAG
CONECT      CAG    3 NAN  CAI  H3
CONECT      CAI    3 CAG  CAS  H4
CONECT      CAS    3 CAH  CAI  CAX
CONECT      CAX    4 CAS  CAA  NAP  H5
CONECT      CAA    4 CAX  H6   H7   H8
CONECT      NAP    3 CAX  CAR  H9
CONECT      CAR    3 NAP  OAB  CAL
CONECT      OAB    1 CAR
CONECT      CAL    4 CAR  CAM  H10  H11
CONECT      CAM    4 CAL  CAT  H12  H13
CONECT      CAT    3 CAM  NAO  NAQ
CONECT      NAO    2 CAT  CAV
CONECT      CAV    3 NAO  CAJ  CAW
CONECT      CAJ    3 CAV  CAD  H14
CONECT      CAD    3 CAJ  CAE  H15
CONECT      CAE    3 CAD  CAK  H16
CONECT      CAK    3 CAE  CAW  H17
CONECT      CAW    3 CAV  CAK  CAU
CONECT      CAU    3 CAW  OAC  NAQ
CONECT      OAC    1 CAU
CONECT      NAQ    3 CAT  CAU  H18
CONECT      H1     1 CAH
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 CAX
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAP
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAD
CONECT      H16    1 CAE
CONECT      H17    1 CAK
CONECT      H18    1 NAQ
END   
HET    1DC             42
HETNAM     1DC 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin
HETNAM   2 1DC -4-yl)ethyl]propanamide
FORMUL      1DC    C18 H18 N4 O2

RESIDUE   1DD     31
CONECT      F20    1 C17
CONECT      C17    3 F20  C16  C18
CONECT      C16    3 C17  C15  H1
CONECT      C15    3 C16  C14  H2
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C18  C14  H4
CONECT      C14    3 C15  C19  S10
CONECT      S10    4 C14  O11  O12  N9
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N9     3 S10  C8   C3
CONECT      C8     3 N9   C13  N7
CONECT      C13    4 C8   H5   H6   H7
CONECT      N7     2 C8   C2
CONECT      C2     3 N7   C3   C1
CONECT      C3     3 N9   C2   C4
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C1   H10
CONECT      C1     3 C2   C6   H11
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C1
END   
HET    1DD             31
HETNAM     1DD 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
FORMUL      1DD    C14 H11 F1 N2 O2 S1

RESIDUE   1DE     47
CONECT      CAO    3 CBD  CBB  H1
CONECT      CBD    3 CAO  OAQ  CBF
CONECT      OAQ    2 CBD  CAP
CONECT      CAP    4 OAQ  OAR  H2   H3
CONECT      OAR    2 CAP  CBF
CONECT      CBF    3 CBD  OAR  CAZ
CONECT      CAZ    3 CBF  CL2  CAM
CONECT      CL2    1 CAZ
CONECT      CAM    3 CAZ  CBB  H4
CONECT      CBB    3 CAO  CAM  CBG
CONECT      CBG    4 CBB  CAX  NBH  H5
CONECT      CAX    3 CBG  CAU  CAV
CONECT      CAU    3 CAX  OAB  CBE
CONECT      OAB    1 CAU
CONECT      CBE    3 CAU  CAL  SAS
CONECT      CAL    3 CBE  CAK  H6
CONECT      CAK    3 CAL  CAY  H7
CONECT      CAY    3 CAK  CL1  SAS
CONECT      CL1    1 CAY
CONECT      SAS    2 CBE  CAY
CONECT      CAV    3 CAX  OAE  CAW
CONECT      OAE    2 CAV  H8
CONECT      CAW    3 CAV  OAC  NBH
CONECT      OAC    1 CAW
CONECT      NBH    3 CBG  CAW  CBC
CONECT      CBC    3 NBH  CAN  CAJ
CONECT      CAN    3 CBC  CBA  H9
CONECT      CAJ    3 CBC  CAH  H10
CONECT      CAH    3 CAJ  CAI  H11
CONECT      CAI    3 CAH  CBA  H12
CONECT      CBA    3 CAN  CAI  CAT
CONECT      CAT    3 CBA  OAD  OAA
CONECT      OAD    1 CAT
CONECT      OAA    2 CAT  H13
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAM
CONECT      H5     1 CBG
CONECT      H6     1 CAL
CONECT      H7     1 CAK
CONECT      H8     1 OAE
CONECT      H9     1 CAN
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 OAA
END   
HET    1DE             47
HETNAM     1DE 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorot
HETNAM   2 1DE hiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-p
HETNAM   3 1DE yrrol-1-yl}benzoic acid
FORMUL      1DE    C23 H13 Cl2 N1 O7 S1

RESIDUE   1DF     22
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  H1
CONECT      CO2    3 C1   CM2  H2
CONECT      CM1    3 CO1  CZ   N
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  O3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM   H3   H4   H5
CONECT      O1     2 CC   H6
CONECT      O2     1 CC
CONECT      O3     2 CZ   H7
CONECT      N      3 CM1  O11  O22
CONECT      O11    1 N
CONECT      O22    1 N
CONECT      H1     1 CO1
CONECT      H2     1 CO2
CONECT      H3     1 CV
CONECT      H4     1 CV
CONECT      H5     1 CV
CONECT      H6     1 O1
CONECT      H7     1 O3
END   
HET    1DF             22
HETNAM     1DF 4-hydroxy-3-methoxy-5-nitrobenzoic acid
FORMUL      1DF    C8 H7 N1 O6

RESIDUE   1DG     89
CONECT      CAT    3 CAR  CBN  HAT
CONECT      CAR    3 CAT  NAZ  HAR
CONECT      NAZ    2 CAR  CAS
CONECT      CAS    3 NAZ  CAU  HAS
CONECT      CAU    3 CAS  CBN  HAU
CONECT      CBN    3 CAT  CAU  CBK
CONECT      CBK    3 CBN  OAD  CBT
CONECT      OAD    1 CBK
CONECT      CBT    4 CBK  CBL  CAO  HBT
CONECT      CBL    3 CBT  CAQ  CBJ
CONECT      CAQ    3 CBL  NBZ  HAQ
CONECT      CBJ    3 CBL  OAC  NAA
CONECT      OAC    1 CBJ
CONECT      NAA    3 CBJ HAA1 HAA2
CONECT      CAO    3 CBT  CAP  HAO
CONECT      CAP    3 CAO  NBZ  HAP
CONECT      NBZ    3 CAQ  CAP  C1'
CONECT      C1'    4 NBZ  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAM  OAF  OBI
CONECT      OAM    2 PCC  HAM
CONECT      OAF    1 PCC
CONECT      OBI    2 PCC  PCD
CONECT      PCD    4 OBI  OAN  OAG  OBE
CONECT      OAN    2 PCD  HAN
CONECT      OAG    1 PCD
CONECT      OBE    2 PCD  CAY
CONECT      CAY    4 OBE  CBV HAY1 HAY2
CONECT      CBV    4 CAY  OBG  CBS  HBV
CONECT      OBG    2 CBV  CBY
CONECT      CBS    4 CBV  OAJ  CBW  HBS
CONECT      OAJ    2 CBS  HAJ
CONECT      CBW    4 CBS  OBH  CBY  HBW
CONECT      OBH    2 CBW  PCB
CONECT      PCB    4 OBH  OAK  OAL  OAE
CONECT      OAK    2 PCB  HAK
CONECT      OAL    2 PCB  HAL
CONECT      OAE    1 PCB
CONECT      CBY    4 OBG  CBW  N9   HBY
CONECT      N9     3 CBY  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HBT    1 CBT
CONECT      HAQ    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HAM    1 OAM
xxCONECT      HAN    1 OAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT      HAJ    1 OAJ
CONECT      HBW    1 CBW
xxCONECT      HAK    1 OAK
xxCONECT      HAL    1 OAL
CONECT      HBY    1 CBY
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    1DG             89
HETNAM     1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT
HETNAM   2 1DG IDE
FORMUL      1DG    C27 H33 N8 O18 P3

RESIDUE   1DH     10
CONECT      NAD    2 CAC  CAF
CONECT      CAC    3 NAD  CAG  H1
CONECT      CAG    3 CAC  CLG  SAE
CONECT      CLG    1 CAG
CONECT      SAE    2 CAG  CAF
CONECT      CAF    3 NAD  SAE  NAA
CONECT      NAA    3 CAF  H2   H3
CONECT      H1     1 CAC
CONECT      H2     1 NAA
CONECT      H3     1 NAA
END   
HET    1DH             10
HETNAM     1DH 5-chloro-1,3-thiazol-2-amine
FORMUL      1DH    C3 H3 Cl1 N2 S1

RESIDUE   1DI     38
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C12  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9  CL11
CONECT     CL11    1 C10
CONECT      C12    3 C2   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C22
CONECT      C15    4 N14  C16  H15 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 N14  C21  H22  H16
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT      H16    1 C22
END   
HET    1DI             38
HETNAM     1DI (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-i
HETNAM   2 1DI soindol-2-yl)propan-1-one
FORMUL      1DI    C17 H16 Cl2 N2 O1

RESIDUE   1DJ     18
CONECT      CAG    3 CAE  CAI  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAF  CAI  H5
CONECT      CAI    3 CAG  CAH  CAJ
CONECT      CAJ    4 CAI  OAB  CAC  H6
CONECT      OAB    2 CAJ  H7
CONECT      CAC    2 CAJ  CAA
CONECT      CAA    2 CAC  H8
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 OAB
CONECT      H8     1 CAA
END   
HET    1DJ             18
HETNAM     1DJ (1R)-1-phenylprop-2-yn-1-ol
FORMUL      1DJ    C9 H8 O1

RESIDUE   1DK     56
CONECT      CAC    4 CBA  H1   H2   H3
CONECT      CBA    3 CAC  CAP  CBE
CONECT      CAP    3 CBA  CAY  H4
CONECT      CAY    3 CAP  CAA  CAZ
CONECT      CAA    4 CAY  H5   H6   H7
CONECT      CAZ    3 CAY  CAB  CAQ
CONECT      CAB    4 CAZ  H8   H9   H10
CONECT      CAQ    3 CAZ  CBE  H11
CONECT      CBE    3 CBA  CAQ  CBF
CONECT      CBF    4 CBE  CAX  NBG  H24
CONECT      CAX    3 CBF  CAU  CAW
CONECT      CAU    3 CAX  OAE  CBC
CONECT      OAE    1 CAU
CONECT      CBC    3 CAU  CAK  SAS
CONECT      CAK    3 CBC  CAI  H12
CONECT      CAI    3 CAK  CAJ  H13
CONECT      CAJ    3 CAI  SAS  H14
CONECT      SAS    2 CBC  CAJ
CONECT      CAW    3 CAX  OAG  CAV
CONECT      OAG    2 CAW  H16
CONECT      CAV    3 CAW  OAF  NBG
CONECT      OAF    1 CAV
CONECT      NBG    3 CBF  CAV  CBD
CONECT      CBD    3 NBG  CAO  CAN
CONECT      CAO    3 CBD  CAM  H17
CONECT      CAM    3 CAO  CBB  H18
CONECT      CAN    3 CBD  CAL  H19
CONECT      CAL    3 CAN  CBB  H20
CONECT      CBB    3 CAM  CAL  CAR
CONECT      CAR    4 CBB  CAT  H21  H22
CONECT      CAT    3 CAR  OAH  OAD
CONECT      OAH    1 CAT
CONECT      OAD    2 CAT  H23
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAP
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAQ
CONECT      H12    1 CAK
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H16    1 OAG
CONECT      H17    1 CAO
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAL
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 OAD
CONECT      H24    1 CBF
END   
HET    1DK             56
HETNAM     1DK {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2
HETNAM   2 1DK ,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl
HETNAM   3 1DK }acetic acid
FORMUL      1DK    C26 H23 N1 O5 S1

RESIDUE   1DL     47
CONECT      OAB    2 CAS  H1
CONECT      CAS    3 OAB  OAE  CBC
CONECT      OAE    1 CAS
CONECT      CBC    3 CAS  CAQ  CAX
CONECT      CAQ    3 CBC  CBB  H2
CONECT      CAX    3 CBC  CAA  CAK
CONECT      CAA    4 CAX  H3   H4   H5
CONECT      CAK    3 CAX  CAN  H6
CONECT      CAN    3 CAK  CBB  H7
CONECT      CBB    3 CAQ  CAN  NBE
CONECT      NBE    3 CBB  CBD  CAV
CONECT      CBD    4 NBE  CBA  CAW  H8
CONECT      CBA    3 CBD  SAR  CAP
CONECT      SAR    2 CBA  CAO
CONECT      CAO    3 SAR  CAY  H9
CONECT      CAY    3 CAO  BRA  CAP
CONECT      BRA    1 CAY
CONECT      CAP    3 CBA  CAY  H10
CONECT      CAV    3 NBE  OAD  CAU
CONECT      OAD    1 CAV
CONECT      CAU    3 CAV  OAF  CAW
CONECT      OAF    2 CAU  H11
CONECT      CAW    3 CBD  CAU  CAT
CONECT      CAT    3 CAW  OAC  CAZ
CONECT      OAC    1 CAT
CONECT      CAZ    3 CAT  CAL  CAM
CONECT      CAL    3 CAZ  CAI  H12
CONECT      CAI    3 CAL  CAH  H13
CONECT      CAH    3 CAI  CAJ  H14
CONECT      CAJ    3 CAH  CAM  H15
CONECT      CAM    3 CAZ  CAJ  H16
CONECT      H1     1 OAB
CONECT      H2     1 CAQ
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAK
CONECT      H7     1 CAN
CONECT      H8     1 CBD
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 OAF
CONECT      H12    1 CAL
CONECT      H13    1 CAI
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 CAM
END   
HET    1DL             47
HETNAM     1DL 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-
HETNAM   2 1DL oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid
FORMUL      1DL    C23 H16 Br1 N1 O5 S1

RESIDUE   1DM     75
CONECT      C21    4 C22  N20 H211 H212
CONECT      C22    4 C21  O22 H221 H222
CONECT      O22    2 C22  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  N20 H241 H242
CONECT      N20    3 C21  C24  C20
CONECT      C20    4 N20  C19 H201 H202
CONECT      C19    4 C20  C30  N18  H19
CONECT      C30    4 C19  N19 H301 H302
CONECT      N19    3 C30  C25  C28
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  O23 H261 H262
CONECT      O23    2 C26  C27
CONECT      C27    4 O23  C28 H271 H272
CONECT      C28    4 N19  C27 H281 H282
CONECT      N18    3 C19  C13  H18
CONECT      C13    3 N18  O17  C11
CONECT      O17    1 C13
CONECT      C11    3 C13  C12  C10
CONECT      C12    3 C11  C7   H12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  C8
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   O1
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H18    1 N18
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    1DM             75
HETNAM     1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT
HETNAM   2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN
HETNAM   3 1DM -2-YLOXY)-BENZAMIDE
FORMUL      1DM    C24 H36 N4 O11

RESIDUE   1DN     47
CONECT      N12    3 C3   H1   H2
CONECT      C3     3 N12  N2   N4
CONECT      N2     2 C3   C1
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C10  C6
CONECT      C10    3 C5   C9   H3
CONECT      C9     3 C10  C8   N13
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C1     3 N2   C6   N11
CONECT      N11    3 C1   H6   H7
CONECT      N13    3 C9   C17  C14
CONECT      C17    3 N13  C22  N16
CONECT      C22    3 C17  N26  S23
CONECT      N26    2 C22  C25
CONECT      C25    3 N26  C24  H8
CONECT      C24    3 C25  S23  H9
CONECT      S23    2 C22  C24
CONECT      N16    2 C17  C15
CONECT      C15    3 N16  C21  C14
CONECT      C21    3 C15  C20  H10
CONECT      C20    3 C21  O29  C19
CONECT      O29    2 C20  C30
CONECT      C30    4 O29  H11  H12  H13
CONECT      C19    3 C20  C18  O27
CONECT      C18    3 C19  C14  H14
CONECT      C14    3 N13  C15  C18
CONECT      O27    2 C19  C28
CONECT      C28    4 O27  H15  H16  H17
CONECT      H1     1 N12
CONECT      H2     1 N12
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 N11
CONECT      H7     1 N11
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C21
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C18
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
END   
HET    1DN             47
HETNAM     1DN 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1
HETNAM   2 1DN -yl]quinazoline-2,4-diamine
FORMUL      1DN    C20 H17 N7 O2 S1

RESIDUE   1DO     39
CONECT      O2S    2 C1   H2S
CONECT      C1     4 O2S  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H2S    1 O2S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    1DO             39
HETNAM     1DO 1-DODECANOL
FORMUL      1DO    C12 H26 O1

RESIDUE   1DP     38
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    1DP             38
HETSYN     1DP 3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b
HETSYN   2 1DP ]pyridin-7-amine
HETNAM     1DP N1-deaza-adenosine-5'-monophosphate
FORMUL      1DP    C11 H15 N4 O7 P1

RESIDUE   1DQ     12
CONECT      FAA    1 CAI
CONECT      CAI    4 FAA  FAB  FAC  CAH
CONECT      FAB    1 CAI
CONECT      FAC    1 CAI
CONECT      CAH    3 CAI  CAE  NAF
CONECT      CAE    3 CAH  NAG  H1
CONECT      NAG    2 CAE  CAD
CONECT      CAD    3 NAG  NAF  H3
CONECT      NAF    3 CAH  CAD  H4
CONECT      H1     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 NAF
END   
HET    1DQ             12
HETNAM     1DQ 5-(trifluoromethyl)-1H-imidazole
FORMUL      1DQ    C4 H3 F3 N2

RESIDUE   1DR     28
CONECT      CAA    3 CAB  CAF  NAI
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAH  CAJ
CONECT      CAH    3 CAG  NAI  CAM
CONECT      NAI    3 CAA  CAH HNAI
CONECT      CAJ    3 CAG  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  CAN
CONECT      CAM    3 CAH  CAL  NAP
CONECT      CAN    3 CAL  CAO  CAQ
CONECT      CAO    3 CAN  NAP  HAO
CONECT      NAP    3 CAM  CAO HNAP
CONECT      CAQ    3 CAN  OAR  HAQ
CONECT      OAR    1 CAQ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAI    1 NAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAQ    1 CAQ
END   
HET    1DR             28
HETNAM     1DR 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
FORMUL      1DR    C15 H10 N2 O1

RESIDUE   1DS     74
CONECT      O6     2 C6   H1
CONECT      C6     4 O6   C5   H2   H3
CONECT      C5     4 C6   C4   O5   H4
CONECT      C4     4 C5   C3   O4   H5
CONECT      C3     4 C4   C2   O3   H6
CONECT      C2     4 C3   C1   O2   H7
CONECT      C1     4 C2   O5   O1   H8
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C2'
CONECT      C2'    4 O1   C3'  O2'  C1'
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C5'    4 C4'  O2'  C6'  H11
CONECT      O2'    2 C2'  C5'
CONECT      C6'    4 C5'  O6'  H12  H13
CONECT      O6'    2 C6'  H14
CONECT      O4'    2 C4'  H15
CONECT      O3'    2 C3'  H16
CONECT      C1'    4 C2'  O1'  H17  H18
CONECT      O1'    2 C1'  C1N
CONECT      O2     2 C2   H19
CONECT      O3     2 C3   H20
CONECT      O4     2 C4   H21
CONECT      C1N    3 O1'  C2N  O1N
CONECT      C2N    4 C1N  C3N  H22  H23
CONECT      O1N    1 C1N
CONECT      C3N    4 C2N  C4N  H24  H25
CONECT      C4N    4 C3N  C5N  H26  H27
CONECT      C5N    4 C4N  H28  H29  C7
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
CONECT      H14    1 O6'
CONECT      H15    1 O4'
CONECT      H16    1 O3'
CONECT      H17    1 C1'
CONECT      H18    1 C1'
CONECT      H19    1 O2
CONECT      H20    1 O3
CONECT      H21    1 O4
CONECT      H22    1 C2N
CONECT      H23    1 C2N
CONECT      H24    1 C3N
CONECT      H25    1 C3N
CONECT      H26    1 C4N
CONECT      H27    1 C4N
CONECT      H28    1 C5N
CONECT      H29    1 C5N
CONECT      C7     4 C5N  C8   H30  H31
CONECT      C8     4 C7   C9   H32  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  H38  H39  H40
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
END   
HET    1DS             74
HETNAM     1DS 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranosi
HETNAM   2 1DS de
FORMUL      1DS    C22 H40 O12

RESIDUE   1DT     42
CONECT      C1     3 C2   C4   C10
CONECT      C2     3 C1   N3   H1
CONECT      N3     3 C2   C5   H2
CONECT      C4     3 C1   C5   N9
CONECT      C5     3 N3   C4   N6
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H3
CONECT      C8     3 C7   N9   O18
CONECT      N9     2 C4   C8
CONECT      C10    3 C1   N11  O12
CONECT      N11    3 C10  C13  H4
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H5
CONECT      C14    4 C13  C16  C17  H6
CONECT      C15    4 C13  H7   H8   H9
CONECT      C16    4 C14  C17  H10  H11
CONECT      C17    4 C14  C16  H12  H13
CONECT      O18    2 C8   C19
CONECT      C19    3 O18  C20  C24
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C19  C23  H18
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
END   
HET    1DT             42
HETNAM     1DT N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]
HETNAM   2 1DT pyrazine-7-carboxamide
FORMUL      1DT    C18 H18 N4 O2

RESIDUE   1DU     16
CONECT      CAD    3 CAB  NAH  H1
CONECT      CAB    3 CAD  CAC  H2
CONECT      CAC    3 CAB  NAG  H3
CONECT      NAG    2 CAC  NAH
CONECT      NAH    3 CAD  NAG  CAF
CONECT      CAF    4 NAH  CAE  H4   H5
CONECT      CAE    4 CAF  OAA  H6   H7
CONECT      OAA    2 CAE  H8
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 OAA
END   
HET    1DU             16
HETNAM     1DU 2-(1H-pyrazol-1-yl)ethanol
FORMUL      1DU    C5 H8 N2 O1

RESIDUE   1DV     15
CONECT      FAB    1 CAJ
CONECT      CAJ    4 FAB  FAC  FAD  CAI
CONECT      FAC    1 CAJ
CONECT      FAD    1 CAJ
CONECT      CAI    3 CAJ  CAE  NAF
CONECT      CAE    3 CAI  CAH  H1
CONECT      CAH    3 CAE  CAA  NAG
CONECT      CAA    4 CAH  H2   H3   H4
CONECT      NAG    3 CAH  NAF  H5
CONECT      NAF    2 CAI  NAG
CONECT      H1     1 CAE
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 NAG
END   
HET    1DV             15
HETNAM     1DV 5-methyl-3-(trifluoromethyl)-1H-pyrazole
FORMUL      1DV    C5 H5 F3 N2

RESIDUE   1DW     15
CONECT      OAA    1 CAD
CONECT      CAD    3 OAA  CAJ  H1
CONECT      CAJ    3 CAD  CAI  CAG
CONECT      CAI    3 CAJ  BR1  CAF
CONECT      BR1    1 CAI
CONECT      CAF    3 CAI  CAE  H2
CONECT      CAE    3 CAF  CAH  H3
CONECT      CAH    3 CAE  OAB  CAG
CONECT      OAB    2 CAH  H4
CONECT      CAG    3 CAJ  CAH  H5
CONECT      H1     1 CAD
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 OAB
CONECT      H5     1 CAG
END   
HET    1DW             15
HETNAM     1DW 2-bromo-5-hydroxybenzaldehyde
FORMUL      1DW    C7 H5 Br1 O2

RESIDUE   1DX     78
CONECT      FAA    1 CAC
CONECT      OAA    1 CBG
CONECT      CAB    3 CAC  CAE  HAB
CONECT      OAB    2 CBH  H2
CONECT      CAC    3 FAA  CAB  CAD
CONECT      OAC    2 CBG  H3
CONECT      CAD    3 CAC  CBN  HAD
CONECT      OAD    1 CBH
CONECT      CAE    3 CAB  CBO  HAE
CONECT      FAE    1 CAI
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAH    3 CAG  CAI  CZD
CONECT      CAI    4 FAE  CAH  FAJ  FAK
CONECT      CAJ    3 CAG  CBI  HAJ
CONECT      FAJ    1 CAI
CONECT      CAK    3 CBI  CZD  HAK
CONECT      FAK    1 CAI
CONECT      CAN    3 CAP  CBJ  HAN
CONECT      CAO    3 CAQ  CBJ  HAO
CONECT      CAP    3 CAN  CBK  HAP
CONECT      CAQ    3 CAO  CBK  HAQ
CONECT      CAR    3 CAT  CBL  HAR
CONECT      CAS    3 CAU  CBL  HAS
CONECT      CAT    3 CAR  CBM  HAT
CONECT      CAU    3 CAS  CBM  HAU
CONECT      CAV    4 CAW  CAX  HAV HAVA
CONECT      CAW    4 CAV  CBB  HAW HAWA
CONECT      CAX    4 CAV  CBG  HAX HAXA
CONECT      CBA    4 CBC  CBN  HBA HBAA
CONECT      CBB    4 CAW  NBP  HBB HBBA
CONECT      CBC    4 CBA  NBP  HBC HBCA
CONECT      CBD    4 OBF  CBK  HBD HBDA
CONECT      CBE    4 CBL  NBP  HBE HBEA
CONECT      OBF    2 CBD  CBO
CONECT      CBG    3 OAA  OAC  CAX
CONECT      CBH    3 OAB  OAD  CBM
CONECT      CBI    3 CAJ  CAK  CBJ
CONECT      CBJ    3 CAN  CAO  CBI
CONECT      CBK    3 CAP  CAQ  CBD
CONECT      CBL    3 CAR  CAS  CBE
CONECT      CBM    3 CAT  CAU  CBH
CONECT      CBN    3 CAD  CBA  CBO
CONECT      CBO    3 CAE  OBF  CBN
CONECT      NBP    3 CBB  CBC  CBE
CONECT      CZD    3 CAH  CAK  HZD
CONECT      HAB    1 CAB
CONECT      H2     1 OAB
CONECT      H3     1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HZD    1 CZD
END   
HET    1DX             78
HETNAM     1DX 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethy
HETNAM   2 1DX l)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzo
HETNAM   3 1DX ic acid
FORMUL      1DX    C35 H33 F4 N1 O5

RESIDUE   1DY     55
CONECT      N1     3 C1   C8   H1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   N2
CONECT      N2     2 C7   C8
CONECT      C8     3 N1   N2   C9
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  H10
CONECT      C12    3 N3   C13  C15
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C17  H12
CONECT      C15    3 C12  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  O3   N4
CONECT      O3     1 C18
CONECT      N4     3 C18  C19  H15
CONECT      C19    3 N4   C20  C24
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  O4
CONECT      O4     2 C24  C25
CONECT      C25    4 O4   H20  H21  H22
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 N4
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    1DY             55
HETNAM     1DY N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-
HETNAM   2 1DY 2-yl)propanoyl]amino}benzamide
FORMUL      1DY    C25 H22 N4 O4

RESIDUE   1DZ     35
CONECT      C01    3 N02  C05  C06
CONECT      N02    3 C01  N03  C07
CONECT      N03    2 N02  C04
CONECT      C04    3 N03  C05  C19
CONECT      C05    3 C01  C04 H051
CONECT      C06    3 C01  C08  C12
CONECT      C07    3 N02  C13  C17
CONECT      C08    3 C06  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C06  C11 H121
CONECT      C13    3 C07  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C07  C16 H171
CONECT      C18    4 C16 H181 H183 H182
CONECT      C19    3 C04  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H1
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT      H1     1 O21
END   
HET    1DZ             35
HETNAM     1DZ 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic ac
HETNAM   2 1DZ id
FORMUL      1DZ    C17 H14 N2 O2

RESIDUE   1E0     45
CONECT      N1     3 N2   C3   C6
CONECT      N2     2 N1   C1
CONECT      C1     3 N2   C2   C5
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 N1   C2   H1
CONECT      N3     3 C2   C4   H2
CONECT      C4     3 N3   N4   O1
CONECT      N4     3 C4   H4   H3
CONECT      O1     1 C4
CONECT      C5     3 C1   N5   O2
CONECT      N5     3 C5   H5   H6
CONECT      O2     1 C5
CONECT      C6     3 N1   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C6   C11  C15
CONECT      C11    3 C9   C10  C12
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  O3
CONECT      C15    3 C10  C14  H12
CONECT      O3     2 C14  C16
CONECT      C16    4 O3   C17  H14  H13
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  H18  H17  H19
CONECT      H1     1 C3
CONECT      H2     1 N3
CONECT      H4     1 N4
CONECT      H3     1 N4
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H14    1 C16
CONECT      H13    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H18    1 C18
CONECT      H17    1 C18
CONECT      H19    1 C18
END   
HET    1E0             45
HETNAM     1E0 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyra
HETNAM   2 1E0 zole-3-carboxamide
FORMUL      1E0    C18 H19 N5 O3

RESIDUE   1E1     25
CONECT      N26    3 C27  H32  H2
CONECT      C27    4 N26  C28  C33  H33
CONECT      C28    4 C27  C29  H34  H35
CONECT      C29    4 C28  C30  C31  H36
CONECT      C30    4 C29  C31  H37  H38
CONECT      C31    4 C29  C30  H39  H40
CONECT      O32    2 C33  H41
CONECT      C33    4 C27  O32  C36  H42
CONECT      O34    1 C36
CONECT      N35    3 C36  H43  H44
CONECT      C36    3 C33  O34  N35
CONECT      H32    1 N26
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 O32
CONECT      H42    1 C33
CONECT      H43    1 N35
CONECT      H44    1 N35
CONECT      H2     1 N26
END   
HET    1E1             25
HETNAM     1E1 (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide
FORMUL      1E1    C7 H14 N2 O2

RESIDUE   1E2     43
CONECT      C2     4 C1   O2   C3   H1
CONECT      C4     4 C5   C3   O4   H2
CONECT      C6     4 C5   S    H3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O10    1 C23
CONECT      C23    3 O10  C24  O48
CONECT      C24    4 C23  H6   H7   H8
CONECT      O48    2 C23  C46
CONECT      C46    4 O48  C45  H9   H10
CONECT      C45    4 C46  O47  C44  H11
CONECT      O47    2 C45  H12
CONECT      C44    4 C45  O6   H13  H14
CONECT      O6     2 C44  C1
CONECT      C1     4 C2   O6   O5   H15
CONECT      O2     2 C2   H16
CONECT      C3     4 C2   C4   O3   H17
CONECT      O3     2 C3   H18
CONECT      O4     2 C4   H19
CONECT      O5     2 C5   C1
CONECT      S      4 C6   O9   O7   O8
CONECT      O9     1 S
CONECT      O7     1 S
CONECT      O8     2 S    H20
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C46
CONECT      H10    1 C46
CONECT      H11    1 C45
CONECT      H12    1 O47
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 C1
CONECT      H16    1 O2
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 O4
CONECT      H20    1 O8
END   
HET    1E2             43
HETNAM     1E2 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta
HETNAM   2 1E2 -D-glucopyranoside
FORMUL      1E2    C11 H20 O11 S1

RESIDUE   1E3     33
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   CAJ  H5   H6
CONECT      CAJ    4 CB   CAI  H7   H8
CONECT      CAI    4 CAJ  CAH  H9   H10
CONECT      CAH    4 CAI  CAG  H11  H12
CONECT      CAG    4 CAH  CAF  H13  H14
CONECT      CAF    4 CAG  CAE  H15  H16
CONECT      CAE    4 CAF  NAA  H17  H18
CONECT      NAA    3 CAE  H19  H20
CONECT      OXT    2 C    HXT
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      H17    1 CAE
CONECT      H18    1 CAE
CONECT      H19    1 NAA
CONECT      H20    1 NAA
CONECT      HXT    1 OXT
END   
HET    1E3             33
HETNAM     1E3 (2S)-2,9-diaminononanoic acid
FORMUL      1E3    C9 H20 N2 O2

RESIDUE   1E4     82
CONECT      C1     3 C2   C6   N47
CONECT      C2     3 C1   C3   O42
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   CL4
CONECT      C6     3 C1   C5   H2
CONECT      O9     2 C4   C10
CONECT      C10    4 O9   C11  H3   H4
CONECT      C11    4 C10  C14  O71  H5
CONECT      C14    4 C11  C40  O75  H6
CONECT      C15    4 C16  C40  O77  H7
CONECT      C16    4 C15  O17  H8   H9
CONECT      O17    2 C16  C20
CONECT      C20    3 O17  C21  C25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  F30
CONECT      C25    3 C20  C24  H12
CONECT      C29    3 C22  C31  N35
CONECT      F30    1 C24
CONECT      C31    3 C29  C32  H13
CONECT      C32    3 C31  C33  H14
CONECT      C33    3 C32  C34  C39
CONECT      C34    3 C33  N35  H15
CONECT      N35    2 C29  C34
CONECT      C39    3 C33  O65  O67
CONECT      C40    4 C14  C15  O74  H16
CONECT      CL4    1 C5
CONECT      O42    2 C2   C43
CONECT      C43    4 O42  H17  H18  H19
CONECT      N47    3 C1   C48  H20
CONECT      C48    3 N47  C49  O50
CONECT      C49    4 C48  S51  H21  H22
CONECT      O50    1 C48
CONECT      S51    2 C49  C54
CONECT      C54    3 S51  C55  N59
CONECT      C55    3 C54  C56  H23
CONECT      C56    3 C55  C57  H24
CONECT      C57    3 C56  C58  C63
CONECT      C58    3 C57  N59  H25
CONECT      N59    2 C54  C58
CONECT      C63    3 C57  O64  O66
CONECT      O64    1 C63
CONECT      O65    2 C39  H26
CONECT      O66    2 C63  H27
CONECT      O67    1 C39
CONECT      O71    2 C11  H28
CONECT      O74    2 C40  H29
CONECT      O75    2 C14  H30
CONECT      O77    2 C15  H31
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C34
CONECT      H16    1 C40
CONECT      H17    1 C43
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 N47
CONECT      H21    1 C49
CONECT      H22    1 C49
CONECT      H23    1 C55
CONECT      H24    1 C56
CONECT      H25    1 C58
CONECT      H26    1 O65
CONECT      H27    1 O66
CONECT      H28    1 O71
CONECT      H29    1 O74
CONECT      H30    1 O75
CONECT      H31    1 O77
END   
HET    1E4             82
HETNAM     1E4 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-(
HETNAM   2 1E4 {[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chlor
HETNAM   3 1E4 o-5-methoxyphenyl]-D-mannitol
FORMUL      1E4    C33 H31 Cl1 F1 N3 O12 S1

RESIDUE   1E5     31
CONECT      C1     3 C2   C6   C17
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F31
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   H4   H5
CONECT      C9     3 C8   O12  O13
CONECT      O12    1 C9
CONECT      O13    2 C9   H6
CONECT      C17    3 C1   N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H7
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C17  C21  H9
CONECT      C23    3 C20  O24  O25
CONECT      O24    2 C23  H10
CONECT      O25    1 C23
CONECT      F31    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 O13
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 O24
END   
HET    1E5             31
HETNAM     1E5 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxy
HETNAM   2 1E5 lic acid
FORMUL      1E5    C14 H10 F1 N1 O5

RESIDUE   1E6     48
CONECT      C1     3 C2   O3   O4
CONECT      C2     3 C1   C5   C9
CONECT      O3     2 C1   H1
CONECT      O4     1 C1
CONECT      C5     3 C2   N6   H2
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   S10
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C2   C8   H4
CONECT      S10    2 C7   C11
CONECT      C11    4 S10  C12  H5   H6
CONECT      C12    3 C11  N15  O43
CONECT      N15    3 C12  C16  H7
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  CL3
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  O37
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  C24  H10  H11
CONECT      C24    4 C23  C27  O44  H12
CONECT      C27    4 C24  O28  H13  H14
CONECT      O28    2 C27  H15
CONECT      CL3    1 C18
CONECT      O37    2 C21  C38
CONECT      C38    4 O37  H16  H17  H18
CONECT      O43    1 C12
CONECT      O44    2 C24  H19
CONECT      H1     1 O3
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 N15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 O28
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 O44
END   
HET    1E6             48
HETNAM     1E6 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-me
HETNAM   2 1E6 thoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carbo
HETNAM   3 1E6 xylic acid
FORMUL      1E6    C18 H19 Cl1 N2 O7 S1

RESIDUE   1E7     36
CONECT      C1     3 N2   O4   C6
CONECT      N2     3 C1   C3   H1
CONECT      C3     3 N2   C23  C27
CONECT      O4     1 C1
CONECT      C6     4 C1   S7   H2   H3
CONECT      S7     2 C6   C10
CONECT      C10    3 S7   C11  N15
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  N15  H6
CONECT      N15    2 C10  C14
CONECT      C19    3 C13  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H7
CONECT      C23    3 C3   C24  H8
CONECT      C24    3 C23  C25  CL3
CONECT      C25    3 C24  C26  H9
CONECT      C26    3 C25  C27  H10
CONECT      C27    3 C3   C26  O31
CONECT      O31    2 C27  C33
CONECT      CL3    1 C24
CONECT      C33    4 O31  H11  H12  H13
CONECT      H1     1 N2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 O21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C33
END   
HET    1E7             36
HETNAM     1E7 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulf
HETNAM   2 1E7 anyl)pyridine-3-carboxylic acid
FORMUL      1E7    C15 H13 Cl1 N2 O4 S1

RESIDUE   1E8     57
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBF
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAB
CONECT      CAA    3 CAD  HAA HAAA
CONECT      NAB    3 C6  HNAB HNAA
CONECT      OAC    1 CAW
CONECT      CAD    3 CAA  CAW  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAI    3 CAF  CAY  HAI
CONECT      CAJ    3 CAG  CAY  HAJ
CONECT      CAK    3 CAM  CAZ  HAK
CONECT      CAL    3 CAN  CAZ  HAL
CONECT      CAM    3 CAK  CBA  HAM
CONECT      CAN    3 CAL  CBA  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  CBE  HAP HAPA
CONECT      CAQ    4 CAO  NBG  HAQ HAQA
CONECT      CAR    4 CBE  NBG  HAR HARA
CONECT      NAU    2 CBB  NBF
CONECT      OAV    2 CAY  CAZ
CONECT      CAW    3 OAC  CAD  NBG
CONECT      CAY    3 CAI  CAJ  OAV
CONECT      CAZ    3 CAK  CAL  OAV
CONECT      CBA    3 CAM  CAN  CBB
CONECT      CBB    3 C5   NAU  CBA
CONECT      CBE    4 CAP  CAR  NBF  HBE
CONECT      NBF    3 C4   NAU  CBE
CONECT      NBG    3 CAQ  CAR  CAW
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBE    1 CBE
END   
HET    1E8             57
HETSYN     1E8 Imbruvica; PCI-32765
HETNAM     1E8 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-
HETNAM   2 1E8 d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
FORMUL      1E8    C25 H24 N6 O2

RESIDUE   1E9    103
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C4   N2   H3
CONECT      C3     4 C1   N1   H4   H5
CONECT      C4     4 C2   S1   H6   H7
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C8   C12
CONECT      N1     3 C3   C6   C7
CONECT      C6     4 N1   H9   H10  H11
CONECT      C7     4 N1   H12  H13  H14
CONECT      C8     3 C5   C9   H15
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C5   C11  H19
CONECT      N2     3 C2   C17  H20
CONECT      C13    3 C14  C18  H21
CONECT      C14    3 C13  C15  S2
CONECT      C15    3 C14  C16  H22
CONECT      C16    3 C15  C17  N7
CONECT      C17    3 N2   C16  C18
CONECT      C18    3 C13  C17  H23
CONECT      S2     4 C14  O1   O2   N6
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C19    3 C20  C24  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  C31
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C19  C23  H27
CONECT      C25    3 C21  C26  C30
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  CL1
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C25  C29  H31
CONECT      C31    4 C22  N3   H32  H33
CONECT      N3     3 C31  C32  C35
CONECT      C32    4 N3   C33  H35  H36
CONECT      C33    4 C32  N4   H37  H38
CONECT      N4     3 C33  C34  C36
CONECT      C34    4 N4   C35  H39  H40
CONECT      C35    4 N3   C34  H41  H42
CONECT      C36    3 N4   C37  C39
CONECT      C37    3 C36  C41  H43
CONECT      C38    3 C39  C40  H44
CONECT      C39    3 C36  C38  H45
CONECT      C40    3 C38  C41  C42
CONECT      C41    3 C37  C40  S3
CONECT      S3     4 C41  N5   O3   O4
CONECT      N5     2 S3   C42
CONECT      C42    3 C40  N5   N6
CONECT      N6     3 S2   C42  H46
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      CL1    1 C28
CONECT      N7     3 C16  O5   O6
CONECT      O5     1 N7
CONECT      O6     1 N7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 N2
CONECT      H21    1 C13
CONECT      H22    1 C15
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C37
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 N6
END   
HET    1E9            103
HETNAM     1E9 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}
HETNAM   2 1E9 -1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethy
HETNAM   3 1E9 lamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenz
HETNAM   4 1E9 enesulfonamide
FORMUL      1E9    C42 H44 Cl1 N7 O6 S3

RESIDUE   1EA     53
CONECT      O1     1 C22
CONECT      C22    3 O1   O2   C3
CONECT      O2     2 C22  H1
CONECT      C3     3 C22  C4   C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   F1   C7
CONECT      F1     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   N1
CONECT      N1     2 C9   C1
CONECT      C1     3 N1   C2   C10
CONECT      C2     3 C3   C1   H2
CONECT      C10    3 C1   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C24  C13
CONECT      C24    4 C14  C26  C25  H3
CONECT      C26    4 C24 H262 H261 H263
CONECT      C25    4 C24 H252 H251  H4
CONECT      C13    3 C14  C12  O3
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  C23
CONECT      C23    4 C11 H232 H233 H231
CONECT      O3     2 C13  C16
CONECT      C16    3 O3   C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H1     1 O2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H15    1 C15
CONECT      H3     1 C24
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT      H4     1 C25
CONECT      H12    1 C12
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H231    1 C23
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    1EA             53
HETNAM     1EA 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]qu
HETNAM   2 1EA inoline-4-carboxylic acid
FORMUL      1EA    C26 H22 F1 N1 O3

RESIDUE   1EB     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  C12  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C10  C11  H9   H10
CONECT      N13    3 C3   O14  O15
CONECT      O14    1 N13
CONECT      O15    1 N13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
END   
HET    1EB             25
HETNAM     1EB N-(4-nitrophenyl)cyclopropanecarboxamide
FORMUL      1EB    C10 H10 N2 O3

RESIDUE   1EC     38
CONECT      O3     2 C1   H1
CONECT      C1     3 O3   O2   C5
CONECT      O2     1 C1
CONECT      C5     4 C1   N16  C15  C6
CONECT      N16    3 C5   H2   H3
CONECT      C15    4 C5   C19  H5   H6
CONECT      C19    4 C15  C20  H7   H8
CONECT      C20    4 C19  O21  H9   H10
CONECT      O21    2 C20  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   B10  H18  H19
CONECT      B10    4 C9   O23  O13  O11
CONECT      O23    2 B10  H20
CONECT      O13    2 B10  H21
CONECT      O11    2 B10  H22
CONECT      H1     1 O3
CONECT      H2     1 N16
CONECT      H3     1 N16
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 O21
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 O23
CONECT      H21    1 O13
CONECT      H22    1 O11
END   
HET    1EC             38
HETNAM     1EC [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)bora
HETNAM   2 1EC te(1-)
FORMUL      1EC    C9 H21 B1 N1 O6 1-

RESIDUE   1ED     41
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  CZB  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     3 NB   OA   CAA
CONECT      OA     1 CA
CONECT      NA     3 CB   CAA  H10
CONECT      CAA    4 CA   NA   CBA  H11
CONECT      CBA    4 CAA  CGA  H12  H13
CONECT      CGA    3 CBA  CD1  CD2
CONECT      CD1    3 CGA  CE1  H14
CONECT      CE1    3 CD1  CZA  H15
CONECT      CZA    3 CE1  CE2  H16
CONECT      CE2    3 CZA  CD2  H17
CONECT      CD2    3 CGA  CE2  H18
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 CE4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H10    1 NA
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CD1
CONECT      H15    1 CE1
CONECT      H16    1 CZA
CONECT      H17    1 CE2
CONECT      H18    1 CD2
END   
HET    1ED             41
HETNAM     1ED (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dion
HETNAM   2 1ED e
FORMUL      1ED    C18 H18 N2 O3

RESIDUE   1EE     50
CONECT      O3     2 C1   H1
CONECT      C1     3 O3   O2   C4
CONECT      O2     1 C1
CONECT      C4     4 C1   N5   C6   C13
CONECT      N5     3 C4   H2   H3
CONECT      C6     4 C4   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   B10  H11  H12
CONECT      B10    4 C9   O22  O12  O11
CONECT      O22    2 B10  H13
CONECT      O12    2 B10  H14
CONECT      O11    2 B10  H15
CONECT      C13    4 C4   C14  H16  H17
CONECT      C14    4 C13  N15  H18  H19
CONECT      N15    3 C14  C20  C16
CONECT      C20    4 N15  C19  H21  H22
CONECT      C19    4 C20  C18  H23  H24
CONECT      C18    4 C19  O21  C17  H25
CONECT      O21    2 C18  H26
CONECT      C17    4 C18  C16  H27  H28
CONECT      C16    4 N15  C17  H29  H30
CONECT      H1     1 O3
CONECT      H2     1 N5
CONECT      H3     1 N5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O22
CONECT      H14    1 O12
CONECT      H15    1 O11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 O21
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C16
CONECT      H30    1 C16
END   
HET    1EE             50
HETNAM     1EE [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)hept
HETNAM   2 1EE yl](trihydroxy)borate(1-)
FORMUL      1EE    C13 H28 B1 N2 O6 1-

RESIDUE   1EF     58
CONECT      CAU    3 CAV  CAT  H1
CONECT      CAV    3 CAU  CAZ  CAW
CONECT      CAZ    3 CAV  CBA  H2
CONECT      CBA    3 CAZ  CBB  H3
CONECT      CBB    3 CBA  CBC  H4
CONECT      CBC    3 CBB  CAW  H5
CONECT      CAW    3 CAV  CBC  CAX
CONECT      CAX    3 CAW  CAY  H6
CONECT      CAY    3 CAX  CAT  H7
CONECT      CAT    3 CAU  CAY  CAR
CONECT      CAR    4 CAT  CAQ  H8   H9
CONECT      CAQ    4 CAR  CAS  NAB  H10
CONECT      CAS    4 CAQ  CBD  H11  H12
CONECT      CBD    3 CAS  NBF  OBE
CONECT      NBF    3 CBD  OBG  H13
CONECT      OBG    2 NBF  H14
CONECT      OBE    1 CBD
CONECT      NAB    3 CAQ  CAC  NAA
CONECT      CAC    3 NAB  CAD  H15
CONECT      NAA    2 NAB  NAE
CONECT      NAE    2 NAA  CAD
CONECT      CAD    3 CAC  NAE  CAF
CONECT      CAF    4 CAD  NAG  H16  H17
CONECT      NAG    3 CAF  CAH  H18
CONECT      CAH    3 NAG  OAJ  CAI
CONECT      OAJ    1 CAH
CONECT      CAI    3 CAH  CAK  CAO
CONECT      CAK    3 CAI  CAL  H19
CONECT      CAL    3 CAK  CAM  H20
CONECT      CAM    3 CAL  CAP  CAN
CONECT      CAP    4 CAM  H21  H22  H23
CONECT      CAN    3 CAM  CAO  H24
CONECT      CAO    3 CAI  CAN  H25
CONECT      H1     1 CAU
CONECT      H2     1 CAZ
CONECT      H3     1 CBA
CONECT      H4     1 CBB
CONECT      H5     1 CBC
CONECT      H6     1 CAX
CONECT      H7     1 CAY
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 NBF
CONECT      H14    1 OBG
CONECT      H15    1 CAC
CONECT      H16    1 CAF
CONECT      H17    1 CAF
CONECT      H18    1 NAG
CONECT      H19    1 CAK
CONECT      H20    1 CAL
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAN
CONECT      H25    1 CAO
END   
HET    1EF             58
HETNAM     1EF N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxob
HETNAM   2 1EF utan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzam
HETNAM   3 1EF ide
FORMUL      1EF    C25 H25 N5 O3

RESIDUE   1EG     54
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H1   H2
CONECT      N3     3 C2   C4   H3
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      C4'    4 O4'  C3'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  SBG
CONECT      SBG    4 O5'  OAF  OAG  NAQ
CONECT      OAF    1 SBG
CONECT      OAG    1 SBG
CONECT      NAQ    3 SBG  C    H15
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H16
CONECT      N      3 CA   H17  H18
CONECT      CB     4 CA   CG   H20  H21
CONECT      CG     4 CB   CD   H22  H23
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H24
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H15    1 NAQ
CONECT      H16    1 CA
CONECT      H17    1 N
CONECT      H18    1 N
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CG
CONECT      H23    1 CG
CONECT      H24    1 OE2
END   
HET    1EG             54
HETNAM     1EG 5'-O-(L-alpha-glutamylsulfamoyl)guanosine
FORMUL      1EG    C15 H21 N7 O10 S1

RESIDUE   1EH     42
CONECT      CAB    3 CAE  CAA  H1
CONECT      CAE    3 CAB  CL   NAH
CONECT      CL     1 CAE
CONECT      NAH    2 CAE  CAF
CONECT      CAF    3 NAH  CAC  H2
CONECT      CAC    3 CAF  CAA  H3
CONECT      CAA    3 CAB  CAC  CAD
CONECT      CAD    4 CAA  NAG  H4   H5
CONECT      NAG    3 CAD  CAM  H6
CONECT      CAM    3 NAG  OAP  CAL
CONECT      OAP    1 CAM
CONECT      CAL    3 CAM  SAK  CAO
CONECT      SAK    2 CAL  CAJ
CONECT      CAO    3 CAL  CAN  H7
CONECT      CAN    3 CAO  CAJ  H8
CONECT      CAJ    3 SAK  CAN  CAV
CONECT      CAV    3 CAJ  CAY  CAR
CONECT      CAY    3 CAV  CAX  H9
CONECT      CAX    3 CAY  CAT  H10
CONECT      CAT    3 CAX  CAQ  H11
CONECT      CAQ    3 CAT  SAS  CAR
CONECT      SAS    2 CAQ  CAW
CONECT      CAR    3 CAV  CAQ  CAU
CONECT      CAU    3 CAR  CAW  H12
CONECT      CAW    3 SAS  CAU  CAZ
CONECT      CAZ    3 CAW  OBB  NBA
CONECT      OBB    1 CAZ
CONECT      NBA    3 CAZ  H13  H14
CONECT      H1     1 CAB
CONECT      H2     1 CAF
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 NAG
CONECT      H7     1 CAO
CONECT      H8     1 CAN
CONECT      H9     1 CAY
CONECT      H10    1 CAX
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 NBA
CONECT      H14    1 NBA
END   
HET    1EH             42
HETNAM     1EH 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-
HETNAM   2 1EH 2-yl)-1-benzothiophene-2-carboxamide
FORMUL      1EH    C20 H14 Cl1 N3 O2 S2

RESIDUE   1EI     52
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H5
CONECT      O2'    2 C2'  H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      O5'    2 C5'  SBF
CONECT      SBF    4 O5'  OAE  OAF  NAQ
CONECT      OAE    1 SBF
CONECT      OAF    1 SBF
CONECT      NAQ    3 SBF  C    H14
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H15
CONECT      N      3 CA   H16  H17
CONECT      CB     4 CA   CG   H19  H20
CONECT      CG     4 CB   CD   H21  H22
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   H23
CONECT      OE2    1 CD
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 O2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H14    1 NAQ
CONECT      H15    1 CA
CONECT      H16    1 N
CONECT      H17    1 N
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 CG
CONECT      H22    1 CG
CONECT      H23    1 OE1
END   
HET    1EI             52
HETNAM     1EI 5'-O-(L-alpha-glutamylsulfamoyl)inosine
FORMUL      1EI    C15 H20 N6 O10 S1

RESIDUE   1EJ     35
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  F26
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C05  N08  N11
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 N08  N10  S18
CONECT      N10    2 C09  N11
CONECT      N11    2 C07  N10
CONECT      C12    3 N08  C13  C17
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C12  C16 H171
CONECT      S18    2 C09 H181
CONECT      S19    2 C14  C20
CONECT      C20    3 S19  C21  C22
CONECT      C21    3 C15  C20  CL2
CONECT      C22    3 C20  O23  O24
CONECT      O23    2 C22  H1
CONECT      O24    1 C22
CONECT      CL2    1 C21
CONECT      F26    1 C02
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 S18
CONECT      H1     1 O23
END   
HET    1EJ             35
HETNAM     1EJ 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-tria
HETNAM   2 1EJ zol-4-yl]-1-benzothiophene-2-carboxylic acid
FORMUL      1EJ    C17 H9 Cl1 F1 N3 O2 S2

RESIDUE   1EK     38
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  S07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      S07    2 C03  C08
CONECT      C08    3 S07  C09  C10
CONECT      C09    3 C04  C08  CL2
CONECT      C10    3 C08  N11  N14
CONECT      N11    3 C10  C12  C20
CONECT      C12    3 N11  N13  S15
CONECT      N13    2 C12  N14
CONECT      N14    2 C10  N13
CONECT      S15    2 C12  C16
CONECT      C16    4 S15  C17  H5   H6
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H7
CONECT      O19    1 C17
CONECT      C20    3 N11  C21  C25
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C20  C24  H12
CONECT      CL2    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 O18
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
END   
HET    1EK             38
HETNAM     1EK {[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-t
HETNAM   2 1EK riazol-3-yl]sulfanyl}acetic acid
FORMUL      1EK    C18 H12 Cl1 N3 O2 S2

RESIDUE   1EL     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   C14
CONECT      C10    3 C8   C11  C12
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C12  C17  H16 H16A
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C13  N18  O19
CONECT      O19    1 C19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      HN7    1 N7
END   
HET    1EL             35
HETNAM     1EL 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]car
HETNAM   2 1EL bazol-1-one
FORMUL      1EL    C17 H14 N2 O2

RESIDUE   1EM     81
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O41
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O42
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C11  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C21  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    1EM             81
HETNAM     1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
FORMUL      1EM    C26 H50 O5

RESIDUE   1EN     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   O20
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 N3   N8   C10
CONECT      N8     2 C7   N9
CONECT      N9     2 C4   N8
CONECT      C10    4 C7   C11  C12  C13
CONECT      C11    3 C10  C14  C18
CONECT      C12    4 C10  C13  H4   H5
CONECT      C13    4 C10  C12  H6   H7
CONECT      C14    3 C11  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17 CL19
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C11  C17  H11
CONECT     CL19    1 C16
CONECT      O20    2 C5   C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  F27
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C21  C25  H15
CONECT      F27    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
END   
HET    1EN             42
HETNAM     1EN 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1
HETNAM   2 1EN ,2,4]triazolo[4,3-a]pyridine
FORMUL      1EN    C21 H15 Cl1 F1 N3 O1

RESIDUE   1EO     43
CONECT      C1     3 C2   C6   O24
CONECT      C2     3 C1   C3   F25
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 N10  C12  N15
CONECT      C8     3 N9   N15  C16
CONECT      N9     2 C8   N10
CONECT      N10    2 C7   N9
CONECT      C11    3 C14  N15  H6
CONECT      C12    3 C7   C13  O24
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C11  C13  H8
CONECT      N15    3 C7   C8   C11
CONECT      C16    4 C8   C17  C21  C22
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  C22  O23
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    4 C16  C20  H15  H16
CONECT      C22    4 C16  C19  H17  H18
CONECT      O23    2 C19  H19
CONECT      O24    2 C1   C12
CONECT      F25    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 O23
END   
HET    1EO             43
HETNAM     1EO (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyr
HETNAM   2 1EO idin-3-yl]bicyclo[2.2.1]heptan-1-ol
FORMUL      1EO    C19 H18 F1 N3 O2

RESIDUE   1EP     45
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H1
CONECT      C5     4 N4   C6   C8   H2
CONECT      C6     3 N1   C5   O7
CONECT      O7     1 C6
CONECT      C8     4 C5   C9   C10  H3
CONECT      C9     4 C8   H4   H5   H6
CONECT      C10    4 C8   H7   H8   H9
CONECT      C11    4 N1   C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      C18    4 C15  C19  C20  C21
CONECT      C19    4 C18  H16  H17  H18
CONECT      C20    4 C18  H19  H20  H21
CONECT      C21    4 C18  H22  H23  H24
CONECT      H1     1 N4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
END   
HET    1EP             45
HETNAM     1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidin
HETNAM   2 1EP e-2,4-dione
FORMUL      1EP    C17 H24 N2 O2

RESIDUE   1EQ     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 N3   N8   C10
CONECT      N8     2 C7   N9
CONECT      N9     2 C4   N8
CONECT      C10    4 C7   C11  C12  C13
CONECT      C11    3 C10  C14  C18
CONECT      C12    4 C10  C13  H4   H5
CONECT      C13    4 C10  C12  H6   H7
CONECT      C14    3 C11  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17 CL19
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C11  C17  H11
CONECT     CL19    1 C16
CONECT      C20    4 C5   C21  C22  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C20  C21  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
END   
HET    1EQ             38
HETNAM     1EQ 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]t
HETNAM   2 1EQ riazolo[4,3-a]pyridine
FORMUL      1EQ    C18 H16 Cl1 N3

RESIDUE   1ER     34
CONECT      O      1 C13
CONECT      C13    3 O    N    C9
CONECT      N      3 C13  C12  H4
CONECT      C12    3 N    C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C13  C10  C8
CONECT      C8     3 C9   C7   C14
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C14    3 C8   C4   H8
CONECT      C4     3 C5   C14  C1
CONECT      C1     4 C4   C3   C2   C
CONECT      C3     4 C1   H9   H10  H11
CONECT      C2     4 C1   H12  H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C14
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H4     1 N
END   
HET    1ER             34
HETNAM     1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one
FORMUL      1ER    C15 H17 N1 O1

RESIDUE   1ES     27
CONECT      CAK    3 CAJ  CAL  CAE
CONECT      CAJ    3 CAK  CAG  CAI
CONECT      CAA    4 NAM  H1   H2   H3
CONECT      NAM    3 CAA  CAG  CAL
CONECT      CAG    3 CAJ  NAM  H4
CONECT      CAL    3 CAK  NAM  CAF
CONECT      CAF    3 CAL  CAD  H5
CONECT      CAD    3 CAF  CAC  H6
CONECT      CAC    3 CAD  CAE  H7
CONECT      CAE    3 CAK  CAC  H8
CONECT      CAI    4 CAJ  CAH  H9   H10
CONECT      CAH    4 CAI  NAB  H11  H12
CONECT      NAB    3 CAH  H13  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAC
CONECT      H8     1 CAE
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 NAB
CONECT      H14    1 NAB
END   
HET    1ES             27
HETNAM     1ES 2-(1-methyl-1H-indol-3-yl)ethanamine
FORMUL      1ES    C11 H14 N2

RESIDUE   1ET     57
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  C29  H8   H9
CONECT      C29    4 C28  C15  H10  H11
CONECT      C15    3 C29  C14  C16
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C14  C17  C12
CONECT      C17    4 C13  N18  H13  H14
CONECT      N18    3 C17  H15  H16
CONECT      C12    3 C13  C11  H18
CONECT      C16    3 C15  C11  H19
CONECT      C11    3 C12  C16  C09
CONECT      C09    4 C11  C08  H20  H21
CONECT      C08    4 C09  C06  H22  H23
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H24  H25
CONECT      C03    3 C02  C04  H26
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H27
CONECT      C07    4 C04  H28  H29  H30
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N18
CONECT      H16    1 N18
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 N02
CONECT      H25    1 N02
CONECT      H26    1 C03
CONECT      H27    1 C05
CONECT      H28    1 C07
CONECT      H29    1 C07
CONECT      H30    1 C07
END   
HET    1ET             57
HETNAM     1ET 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diy
HETNAM   2 1ET l}bis(4-methylpyridin-2-amine)
FORMUL      1ET    C23 H29 N5

RESIDUE   1EU     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 N6   N8   N18
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    3 C9   C13  N18
CONECT      N18    2 C7   C17
CONECT      C20    3 C11  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      HN8    1 N8
END   
HET    1EU             41
HETNAM     1EU 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethy
HETNAM   2 1EU lurea
FORMUL      1EU    C17 H17 N5 O2

RESIDUE   1EV     53
CONECT      N10    1 C10
CONECT      C10    2 N10  C11
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C09  C14
CONECT      C09    4 C13  C08  H3   H4
CONECT      C08    4 C09  C06  H5   H6
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H7   H8
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H10
CONECT      C07    4 C04  H11  H12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  C29
CONECT      C29    4 C15  C28  H15  H16
CONECT      C28    4 C29  C26  H17  H18
CONECT      C26    3 C28  N21  C25
CONECT      N21    2 C26  C22
CONECT      C22    3 N21  N22  C23
CONECT      N22    3 C22  H19  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H22  H23  H24
CONECT      C25    3 C26  C24  H25
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 N02
CONECT      H8     1 N02
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C14
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 N22
CONECT      H20    1 N22
CONECT      H21    1 C23
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C25
END   
HET    1EV             53
HETNAM     1EV 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitr
HETNAM   2 1EV ile
FORMUL      1EV    C23 H25 N5

RESIDUE   1EW     63
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  C29  H8   H9
CONECT      C29    4 C28  C15  H10  H11
CONECT      C15    3 C29  C14  C16
CONECT      C14    3 C15  C17  C13
CONECT      C17    4 C14  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  N20  H16  H17
CONECT      N20    3 C19  H18  H19
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C16    3 C15  C11  H23
CONECT      C11    3 C12  C16  C09
CONECT      C09    4 C11  C08  H24  H25
CONECT      C08    4 C09  C06  H26  H27
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H28
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H29  H30
CONECT      C03    3 C02  C04  H31
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  H32  H33  H34
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N20
CONECT      H19    1 N20
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C16
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C05
CONECT      H29    1 N02
CONECT      H30    1 N02
CONECT      H31    1 C03
CONECT      H32    1 C07
CONECT      H33    1 C07
CONECT      H34    1 C07
END   
HET    1EW             63
HETNAM     1EW 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d
HETNAM   2 1EW iyl}bis(4-methylpyridin-2-amine)
FORMUL      1EW    C25 H33 N5

RESIDUE   1EX     47
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAF  H4   H5
CONECT      CAF    3 CAH  CAD  H6
CONECT      CAD    3 CAF  CAE  H7
CONECT      CAE    3 CAD  CAG  H8
CONECT      CAG    3 CAE  CAJ  H9
CONECT      CAJ    4 CAG  CAL  H10  H11
CONECT      CAL    4 CAJ  CAN  H12  H13
CONECT      CAN    4 CAL  CAP  H14  H15
CONECT      CAP    4 CAN  CAQ  H16  H17
CONECT      CAQ    4 CAP  CAO  H18  H19
CONECT      CAO    4 CAQ  CAM  H20  H21
CONECT      CAM    4 CAO  CAK  H22  H23
CONECT      CAK    4 CAM  CAI  H24  H25
CONECT      CAI    4 CAK  CAC  H26  H27
CONECT      CAC    4 CAI  OAB  H28  H29
CONECT      OAB    2 CAC  H30
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAF
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAI
CONECT      H27    1 CAI
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 OAB
END   
HET    1EX             47
HETNAM     1EX (11Z,13Z)-hexadeca-11,13-dien-1-ol
FORMUL      1EX    C16 H30 O1

RESIDUE   1EY     45
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAE  H4   H5
CONECT      CAE    3 CAG  CAC  H6
CONECT      CAC    3 CAE  CAD  H7
CONECT      CAD    3 CAC  CAF  H8
CONECT      CAF    3 CAD  CAI  H9
CONECT      CAI    4 CAF  CAK  H10  H11
CONECT      CAK    4 CAI  CAM  H12  H13
CONECT      CAM    4 CAK  CAO  H14  H15
CONECT      CAO    4 CAM  CAQ  H16  H17
CONECT      CAQ    4 CAO  CAP  H18  H19
CONECT      CAP    4 CAQ  CAN  H20  H21
CONECT      CAN    4 CAP  CAL  H22  H23
CONECT      CAL    4 CAN  CAJ  H24  H25
CONECT      CAJ    4 CAL  CAH  H26  H27
CONECT      CAH    3 CAJ  OAB  H28
CONECT      OAB    1 CAH
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAF
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H26    1 CAJ
CONECT      H27    1 CAJ
CONECT      H28    1 CAH
END   
HET    1EY             45
HETNAM     1EY (11Z,13Z)-hexadeca-11,13-dienal
FORMUL      1EY    C16 H28 O1

RESIDUE   1EZ     48
CONECT      C10    3 N09  O11  C12
CONECT      C13    4 C21  C22  C12  C14
CONECT      C15    4 C20  C14  C16  H1
CONECT      C17    4 C22  C16  C18  H2
CONECT      C20    4 C15  C19  H3   H4
CONECT      C21    4 C13  C19  H5   H6
CONECT      C22    4 C13  C17  H7   H8
CONECT      C24    3 C05  C23  H9
CONECT      N01    3 S02  H10  H11
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 C24  S02  C06
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C07  N09  C23
CONECT      N09    3 C10  C08  H14
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C20  C21  C18  H23
CONECT      C23    3 C24  C08  H24
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 N09
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C23
END   
HET    1EZ             48
HETNAM     1EZ N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,
HETNAM   2 1EZ 7~]dec-1-yl]acetamide
FORMUL      1EZ    C18 H24 N2 O3 S1

RESIDUE   1F0     97
CONECT      N1     3 C5   C2   C10
CONECT      C5     4 N1   C57  C51  C4
CONECT      C57    4 C5   H1   H2   H3
CONECT      C51    3 C5   C56  C52
CONECT      C4     4 C5   C47  C41  N3
CONECT      C47    4 C4   H4   H5   H6
CONECT      C41    3 C4   C42  C46
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   C21
CONECT      C21    3 C2   C22  C26
CONECT      C56    3 C51  C55  H10
CONECT      C55    3 C56  C54  H11
CONECT      C54    3 C55  CL5  C53
CONECT      CL5    1 C54
CONECT      C53    3 C54  C52  H12
CONECT      C52    3 C51  C53  H13
CONECT      C42    3 C41  C43  H14
CONECT      C43    3 C42  C44  H15
CONECT      C44    3 C43  CL4  C45
CONECT      CL4    1 C44
CONECT      C45    3 C44  C46  H16
CONECT      C46    3 C41  C45  H17
CONECT      C10    3 N1   O10  N10
CONECT      O10    1 C10
CONECT      N10    3 C10  C14  C11
CONECT      C14    4 N10  C13  H18  H19
CONECT      C13    4 C14  N12  H20  H21
CONECT      N12    3 C13  C12  C15
CONECT      C12    4 N12  C11  H23  H24
CONECT      C11    4 N10  C12  H25  H26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C30  C25
CONECT      C30    4 C24  C33  C31  C32
CONECT      C33    4 C30  H29  H30  H31
CONECT      C31    4 C30  H32  H33  H34
CONECT      C25    3 C24  C26  H35
CONECT      C26    3 C21  C25  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H36  H37
CONECT      C29    4 C28  H38  H39  H40
CONECT      C32    4 C30  H41  H42  H43
CONECT      C16    4 C17  C15  H44  H45
CONECT      C17    4 C16  S17  H46  H47
CONECT      S17    4 C17  C19  O17  O18
CONECT      C19    4 S17  H48  H49  H50
CONECT      O17    1 S17
CONECT      O18    1 S17
CONECT      C15    4 N12  C16  H51  H52
CONECT      H1     1 C57
CONECT      H2     1 C57
CONECT      H3     1 C57
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C47
CONECT      H10    1 C56
CONECT      H11    1 C55
CONECT      H12    1 C53
CONECT      H13    1 C52
CONECT      H14    1 C42
CONECT      H15    1 C43
CONECT      H16    1 C45
CONECT      H17    1 C46
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C25
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C32
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C16
CONECT      H45    1 C16
CONECT      H46    1 C17
CONECT      H47    1 C17
CONECT      H48    1 C19
CONECT      H49    1 C19
CONECT      H50    1 C19
CONECT      H51    1 C15
CONECT      H52    1 C15
END   
HET    1F0             97
HETSYN     1F0 RO5045337; RG7112
HETNAM     1F0 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlo
HETNAM   2 1F0 rophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-
HETNAM   3 1F0 [3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
FORMUL      1F0    C38 H48 Cl2 N4 O4 S

RESIDUE   1F1     19
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO3
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 C7   N10  C12
CONECT      C12    3 C4   C11  H12
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     HN10    1 N10
END   
HET    1F1             19
HETNAM     1F1 1H-indole-6-carboxylic acid
FORMUL      1F1    C9 H7 N1 O2

RESIDUE   1F2    120
CONECT      O1     2 C14  C44
CONECT      C2     4 C4   C5   C17  H1
CONECT      C3     4 C4   C8   C20  H2
CONECT      C4     3 C2   C3   O16
CONECT      C5     4 C2   C6   N29  H3
CONECT      C6     4 C5   C7   O18  C25
CONECT      C7     4 C6   O11  C24  H4
CONECT      C8     4 C3   C10  H5   H6
CONECT      C9     4 C10  C15  O21  H7
CONECT      C10    4 C8   C9   O19  C23
CONECT      O11    2 C7   C12
CONECT      C12    3 O11  C13  O27
CONECT      C13    4 C12  C14  C28  H8
CONECT      C14    4 O1   C13  C15  H9
CONECT      C15    4 C9   C14  C22  H10
CONECT      O16    1 C4
CONECT      C17    4 C2   H11  H12  H13
CONECT      O18    2 C6   C30
CONECT      O19    2 C10  C43
CONECT      C20    4 C3   H14  H15  H16
CONECT      O21    2 C9   C32
CONECT      C22    4 C15  H17  H18  H19
CONECT      C23    4 C10  H20  H21  H22
CONECT      C24    4 C7   C26  H23  H24
CONECT      C25    4 C6   H25  H26  H27
CONECT      C26    4 C24  H28  H29  H30
CONECT      O27    1 C12
CONECT      C28    4 C13  H31  H32  H33
CONECT      N29    3 C5   C30  H34
CONECT      C30    3 O18  N29  O31
CONECT      O31    1 C30
CONECT      C32    4 O21  O33  C37  H35
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35  C42  H36
CONECT      C35    4 C34  C36  H37  H38
CONECT      C36    4 C35  C37  N38  H39
CONECT      C37    4 C32  C36  O41  H40
CONECT      N38    3 C36  C39  C40
CONECT      C39    4 N38  H42  H43  H44
CONECT      C40    4 N38  H45  H46  H47
CONECT      O41    2 C37  H48
CONECT      C42    4 C34  H49  H50  H51
CONECT      C43    4 O19  H52  H53  H54
CONECT      C44    3 O1   N45  O46
CONECT      N45    3 C44  C47  C50
CONECT      O46    1 C44
CONECT      C47    4 N45  C48  C51  H55
CONECT      C48    4 C47  C49  H56  H57
CONECT      C49    4 C48  C50  H58  H59
CONECT      C50    4 N45  C49  H60  H61
CONECT      C51    3 C47  C52  C56
CONECT      C52    3 C51  C53  H62
CONECT      C53    3 C52  C54  H63
CONECT      C54    3 C53  N55  H64
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H65
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 N29
CONECT      H35    1 C32
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 C40
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H48    1 O41
CONECT      H49    1 C42
CONECT      H50    1 C42
CONECT      H51    1 C42
CONECT      H52    1 C43
CONECT      H53    1 C43
CONECT      H54    1 C43
CONECT      H55    1 C47
CONECT      H56    1 C48
CONECT      H57    1 C48
CONECT      H58    1 C49
CONECT      H59    1 C49
CONECT      H60    1 C50
CONECT      H61    1 C50
CONECT      H62    1 C52
CONECT      H63    1 C53
CONECT      H64    1 C54
CONECT      H65    1 C56
END   
HET    1F2            120
HETNAM     1F2 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho
HETNAM   2 1F2 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-
HETNAM   3 1F2 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox
HETNAM   4 1F2 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz
HETNAM   5 1F2 ol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
FORMUL      1F2    C41 H64 N4 O11

RESIDUE   1F3    126
CONECT      C52    3 C53  C51  H1
CONECT      C56    3 C55  C51  H2
CONECT      C53    3 C52  C54  H3
CONECT      C55    3 C56  C54  H4
CONECT      C51    3 C52  C56  C47
CONECT      C54    3 C53  C55  N57
CONECT      C3     3 C2   C1   O15
CONECT      C11    3 C12  O26  O10
CONECT      C41    3 N40  O42  O17
CONECT      C58    3 C59  N57  O60
CONECT      C44    3 N45  O46  O43
CONECT      C49    3 C48  C50  H5
CONECT      C48    4 C49  C47  H6   H7
CONECT      C7     4 C2   C9   H8   H9
CONECT      C31    4 C32  C30  H10  H11
CONECT      C50    3 C49  N45  H12
CONECT      C47    4 C51  C48  N45  H13
CONECT      C2     4 C3   C7   C19  H14
CONECT      C1     4 C3   C4   C16  H15
CONECT      C12    4 C11  C13  C27  H16
CONECT      C14    4 C13  C8   C21  H17
CONECT      C4     4 C1   C5   N40  H18
CONECT      C32    4 C31  C33  N34  H19
CONECT      C13    4 C12  C14  O43  H20
CONECT      C8     4 C14  C9   O20  H21
CONECT      C33    4 C32  C28  O37  H22
CONECT      C30    4 C31  C38  O29  H23
CONECT      C6     4 C5   C23  O10  H24
CONECT      C28    4 C33  O29  O20  H25
CONECT      C5     4 C4   C6   C24  O17
CONECT      C9     4 C7   C8   C22  O18
CONECT      C59    4 C58  H26  H27  H28
CONECT      C19    4 C2   H29  H30  H31
CONECT      C16    4 C1   H32  H33  H34
CONECT      C27    4 C12  H35  H36  H37
CONECT      C21    4 C14  H38  H39  H40
CONECT      C38    4 C30  H41  H42  H43
CONECT      C24    4 C5   H44  H45  H46
CONECT      C22    4 C9   H47  H48  H49
CONECT      C25    4 C23  H50  H51  H52
CONECT      C35    4 N34  H53  H54  H55
CONECT      C36    4 N34  H56  H57  H58
CONECT      C39    4 O18  H59  H60  H61
CONECT      C23    4 C6   C25  H62  H63
CONECT      N40    3 C41  C4   H64
CONECT      N45    3 C44  C50  C47
CONECT      N57    3 C54  C58  H65
CONECT      N34    3 C32  C35  C36
CONECT      O15    1 C3
CONECT      O26    1 C11
CONECT      O42    1 C41
CONECT      O60    1 C58
CONECT      O46    1 C44
CONECT      O10    2 C11  C6
CONECT      O17    2 C41  C5
CONECT      O29    2 C30  C28
CONECT      O37    2 C33  H67
CONECT      O43    2 C44  C13
CONECT      O20    2 C8   C28
CONECT      O18    2 C9   C39
CONECT      H1     1 C52
CONECT      H2     1 C56
CONECT      H3     1 C53
CONECT      H4     1 C55
CONECT      H5     1 C49
CONECT      H6     1 C48
CONECT      H7     1 C48
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C50
CONECT      H13    1 C47
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C4
CONECT      H19    1 C32
CONECT      H20    1 C13
CONECT      H21    1 C8
CONECT      H22    1 C33
CONECT      H23    1 C30
CONECT      H24    1 C6
CONECT      H25    1 C28
CONECT      H26    1 C59
CONECT      H27    1 C59
CONECT      H28    1 C59
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C22
CONECT      H48    1 C22
CONECT      H49    1 C22
CONECT      H50    1 C25
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C35
CONECT      H54    1 C35
CONECT      H55    1 C35
CONECT      H56    1 C36
CONECT      H57    1 C36
CONECT      H58    1 C36
CONECT      H59    1 C39
CONECT      H60    1 C39
CONECT      H61    1 C39
CONECT      H62    1 C23
CONECT      H63    1 C23
CONECT      H64    1 N40
CONECT      H65    1 N57
CONECT      H67    1 O37
END   
HET    1F3            126
HETNAM     1F3 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho
HETNAM   2 1F3 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-
HETNAM   3 1F3 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox
HETNAM   4 1F3 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz
HETNAM   5 1F3 ol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-p
HETNAM   6 1F3 yrrole-1-carboxylate
FORMUL      1F3    C44 H66 N4 O12

RESIDUE   1F4    126
CONECT      C1     4 C3   C4   C16  H1
CONECT      C2     4 C3   C7   C19  H2
CONECT      C3     3 C1   C2   O15
CONECT      C4     4 C1   C5   N40  H3
CONECT      C5     4 C4   C6   O17  C24
CONECT      C6     4 C5   O10  C23  H4
CONECT      C7     4 C2   C9   H5   H6
CONECT      C8     4 C9   C14  O20  H7
CONECT      C9     4 C7   C8   O18  C22
CONECT      O10    2 C6   C11
CONECT      C11    3 O10  C12  O26
CONECT      C12    4 C11  C13  C27  H8
CONECT      C13    4 C12  C14  O43  H9
CONECT      C14    4 C8   C13  C21  H10
CONECT      O15    1 C3
CONECT      C16    4 C1   H11  H12  H13
CONECT      O17    2 C5   C41
CONECT      O18    2 C9   C39
CONECT      C19    4 C2   H14  H15  H16
CONECT      O20    2 C8   C28
CONECT      C21    4 C14  H17  H18  H19
CONECT      C22    4 C9   H20  H21  H22
CONECT      C23    4 C6   C25  H23  H24
CONECT      C24    4 C5   H25  H26  H27
CONECT      C25    4 C23  H28  H29  H30
CONECT      O26    1 C11
CONECT      C27    4 C12  H31  H32  H33
CONECT      C28    4 O20  O29  C33  H34
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  C38  H35
CONECT      C31    4 C30  C32  H36  H37
CONECT      C32    4 C31  C33  N34  H38
CONECT      C33    4 C28  C32  O37  H39
CONECT      N34    3 C32  C35  C36
CONECT      C35    4 N34  H41  H42  H43
CONECT      C36    4 N34  H44  H45  H46
CONECT      O37    2 C33  H47
CONECT      C38    4 C30  H48  H49  H50
CONECT      C39    4 O18  H51  H52  H53
CONECT      N40    3 C4   C41  H54
CONECT      C41    3 O17  N40  O42
CONECT      O42    1 C41
CONECT      O43    2 C13  C44
CONECT      C44    3 O43  N45  O46
CONECT      N45    3 C44  C47  C50
CONECT      O46    1 C44
CONECT      C47    4 N45  C48  C51  H55
CONECT      C48    4 C47  C49  H56  H57
CONECT      C49    4 C48  C50  C57  C58
CONECT      C50    4 N45  C49  H58  H59
CONECT      C51    3 C47  C52  C56
CONECT      C52    3 C51  C53  H60
CONECT      C53    3 C52  C54  H61
CONECT      C54    3 C53  N55  H62
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H63
CONECT      C57    4 C49  H64  H65  H66
CONECT      C58    4 C49  H67  H68  H69
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C33
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C36
CONECT      H47    1 O37
CONECT      H48    1 C38
CONECT      H49    1 C38
CONECT      H50    1 C38
CONECT      H51    1 C39
CONECT      H52    1 C39
CONECT      H53    1 C39
CONECT      H54    1 N40
CONECT      H55    1 C47
CONECT      H56    1 C48
CONECT      H57    1 C48
CONECT      H58    1 C50
CONECT      H59    1 C50
CONECT      H60    1 C52
CONECT      H61    1 C53
CONECT      H62    1 C54
CONECT      H63    1 C56
CONECT      H64    1 C57
CONECT      H65    1 C57
CONECT      H66    1 C57
CONECT      H67    1 C58
CONECT      H68    1 C58
CONECT      H69    1 C58
END   
HET    1F4            126
HETNAM     1F4 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-metho
HETNAM   2 1F4 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-
HETNAM   3 1F4 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox
HETNAM   4 1F4 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz
HETNAM   5 1F4 ol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1
HETNAM   6 1F4 -carboxylate
FORMUL      1F4    C43 H68 N4 O11

RESIDUE   1F5     94
CONECT      CBP    4 OBQ  CBO  H1   H2
CONECT      OBQ    2 CBP  CBO
CONECT      CBO    4 CBP  OBQ  CBM  H3
CONECT      CBM    4 CBO  CBN  OBJ  CBI
CONECT      CBN    4 CBM  H4   H5   H6
CONECT      OBJ    2 CBM  CBG
CONECT      CBG    4 OBJ  CBA  OBH  CBF
CONECT      CBA    4 CBG  OAZ  CBB  H7
CONECT      OAZ    2 CBA  CAY
CONECT      CBB    4 CBA  OBC  H8   H9
CONECT      OBC    2 CBB  CBD
CONECT      CBD    4 OBC  H10  H11  H12
CONECT      OBH    2 CBG  CBI
CONECT      CBI    4 CBM  OBH  OBL  H13
CONECT      OBL    2 CBI  CBF
CONECT      CBF    4 CBG  OBL  CBE  H14
CONECT      CBE    4 CBF  OBK  CAY  H15
CONECT      OBK    2 CBE  H16
CONECT      CAY    4 OAZ  CBE  OAX  H17
CONECT      OAX    2 CAY  CAW
CONECT      CAW    4 OAX  CAB  CAV  H18
CONECT      CAB    4 CAW  OAA  CAC  H19
CONECT      OAA    2 CAB  H20
CONECT      CAC    4 CAB  CAD  CAE  H21
CONECT      CAD    4 CAC  H22  H23  H24
CONECT      CAV    3 CAW  CAQ  CAN
CONECT      CAQ    3 CAV  CAR  CAP
CONECT      CAR    4 CAQ  CAT  CAS  H25
CONECT      CAT    4 CAR  H26  H27  H28
CONECT      CAS    4 CAR  H29  H30  H31
CONECT      CAP    4 CAQ  CAO  H32  H33
CONECT      CAO    4 CAP  CAN  H34  H35
CONECT      CAN    4 CAV  CAO  CAU  CAM
CONECT      CAU    4 CAN  H36  H37  H38
CONECT      CAM    3 CAN  CAL  H39
CONECT      CAL    3 CAM  CAE  CAH
CONECT      CAE    4 CAC  CAL  CAF  H40
CONECT      CAF    4 CAE  CAG  H41  H42
CONECT      CAG    4 CAF  CAH  H43  H44
CONECT      CAH    4 CAL  CAG  OBR  CAI
CONECT      OBR    2 CAH  H45
CONECT      CAI    4 CAH  OAJ  H46  H47
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  H48  H49  H50
CONECT      H1     1 CBP
CONECT      H2     1 CBP
CONECT      H3     1 CBO
CONECT      H4     1 CBN
CONECT      H5     1 CBN
CONECT      H6     1 CBN
CONECT      H7     1 CBA
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 CBI
CONECT      H14    1 CBF
CONECT      H15    1 CBE
CONECT      H16    1 OBK
CONECT      H17    1 CAY
CONECT      H18    1 CAW
CONECT      H19    1 CAB
CONECT      H20    1 OAA
CONECT      H21    1 CAC
CONECT      H22    1 CAD
CONECT      H23    1 CAD
CONECT      H24    1 CAD
CONECT      H25    1 CAR
CONECT      H26    1 CAT
CONECT      H27    1 CAT
CONECT      H28    1 CAT
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAP
CONECT      H33    1 CAP
CONECT      H34    1 CAO
CONECT      H35    1 CAO
CONECT      H36    1 CAU
CONECT      H37    1 CAU
CONECT      H38    1 CAU
CONECT      H39    1 CAM
CONECT      H40    1 CAE
CONECT      H41    1 CAF
CONECT      H42    1 CAF
CONECT      H43    1 CAG
CONECT      H44    1 CAG
CONECT      H45    1 OBR
CONECT      H46    1 CAI
CONECT      H47    1 CAI
CONECT      H48    1 CAK
CONECT      H49    1 CAK
CONECT      H50    1 CAK
END   
HET    1F5             94
HETSYN     1F5 Cotylenin A
HETNAM     1F5 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-
HETNAM   2 1F5 hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]
HETNAM   3 1F5 -3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}ox
HETNAM   4 1F5 y)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,
HETNAM   5 1F5 3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulen
HETNAM   6 1F5 e-1,5-diol
FORMUL      1F5    C33 H50 O11

RESIDUE   1F6     50
CONECT      C1     3 C2   C6   C25
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      N7     3 C3   C8   C18
CONECT      C8     3 N7   C9   O29
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   N11  O30
CONECT      N11    3 C4   C10  C24
CONECT      C12    3 C9   N13  H5
CONECT      N13    3 C12  C14  H4
CONECT      C14    4 N13  C15  H6   H7
CONECT      C15    4 C14  O16  H8   H9
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H10  H11  H12
CONECT      C18    3 N7   C19  C23
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C18  C22  H17
CONECT      C24    4 N11  H18  H19  H20
CONECT      C25    4 C1   F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      O29    1 C8
CONECT      O30    1 C10
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H4     1 N13
END   
HET    1F6             50
HETNAM     1F6 (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-
HETNAM   2 1F6 phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H
HETNAM   3 1F6 ,5H)-dione
FORMUL      1F6    C21 H20 F3 N3 O3

RESIDUE   1F7     87
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O2P    2 P    H1
CONECT      O3P    2 P    C28
CONECT      C1     3 O1C  C2   S44
CONECT      O1C    1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   O3C  C4   H4
CONECT      O3C    2 C3   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  H26  H27  H28
CONECT      C28    4 O3P  C29  H29  H30
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H31  H32  H33
CONECT      C31    4 C29  H34  H35  H36
CONECT      C32    4 C29  O33  C34  H37
CONECT      O33    2 C32  H38
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H39
CONECT      C37    4 N36  C38  H40  H41
CONECT      C38    4 C37  C39  H42  H43
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H44
CONECT      C42    4 N41  C43  H45  H46
CONECT      C43    4 C42  S44  H47  H48
CONECT      S44    2 C1   C43
CONECT      O1     2 P    H49
xxCONECT      H1     1 O2P
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O3C
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 O33
CONECT      H39    1 N36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 N41
CONECT      H45    1 C42
CONECT      H46    1 C42
CONECT      H47    1 C43
CONECT      H48    1 C43
xxCONECT      H49    1 O1
END   
HET    1F7             87
HETNAM     1F7 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 1F7 utanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetrade
HETNAM   3 1F7 canethioate
FORMUL      1F7    C25 H49 N2 O9 P1 S1

RESIDUE   1F8     29
CONECT      SD     2 C15  HSD
CONECT      C15    4 SD   C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C24
CONECT      C21    3 C20  C22  C28
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    3 C20  O23  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C21  C27  H28
CONECT      C29    4 C24  H29 H29A H29B
CONECT      HSD    1 SD
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    1F8             29
HETNAM     1F8 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
FORMUL      1F8    C12 H13 N1 O2 S1

RESIDUE   1FA     69
CONECT      F25    1 C24
CONECT      C24    4 F25  F27  F26  C21
CONECT      F27    1 C24
CONECT      F26    1 C24
CONECT      C21    3 C24  C22  C20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  C17
CONECT      C17    2 C18  C16
CONECT      C16    2 C17  C3
CONECT      C3     3 C16  C4   N2
CONECT      C4     3 C3   C5   H4
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   C7   C6
CONECT      C7     2 C1   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 N10  C14 H151 H152
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   S28
CONECT      S28    2 C5   C29
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C34    3 C29  C35  C33
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C33 H371 H372
CONECT      C33    3 C34  C37  C32
CONECT      C32    3 C31  C33  O38
CONECT      O38    2 C32  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    3 C39  O42  O41
CONECT      O42    1 C40
CONECT      O41    2 C40 HO41
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H6     1 C6
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HO41    1 O41
END   
HET    1FA             69
HETSYN     1FA {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETH
HETSYN   2 1FA YL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}
HETSYN   3 1FA -ACETIC ACID
HETNAM     1FA [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUO
HETNAM   2 1FA ROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-
HETNAM   3 1FA 1H-INDEN- 4-YL)OXY]ACETIC ACID
FORMUL      1FA    C32 H27 F3 N2 O4 S1

RESIDUE   1FB     38
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    4 CAA  CAB  CAC  NAU
CONECT      CAB    4 CAV  H4   H5   H6
CONECT      CAC    4 CAV  H7   H8   H9
CONECT      NAU    3 CAV  NAM  C4
CONECT      NAM    2 NAU  CAR
CONECT      C4     3 NAU  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H10
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H11  H12
CONECT      C5     3 C4   C6   CAR
CONECT      CAR    3 NAM  C5   OAN
CONECT      OAN    2 CAR  CAQ
CONECT      CAQ    3 OAN  CAJ  CAH
CONECT      CAJ    3 CAQ  CAO  H13
CONECT      CAO    3 CAJ  CL1  CAG
CONECT      CL1    1 CAO
CONECT      CAG    3 CAO  CAF  H14
CONECT      CAF    3 CAG  CAH  H15
CONECT      CAH    3 CAQ  CAF  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 C2
CONECT      H11    1 NAD
CONECT      H12    1 NAD
CONECT      H13    1 CAJ
CONECT      H14    1 CAG
CONECT      H15    1 CAF
CONECT      H16    1 CAH
END   
HET    1FB             38
HETNAM     1FB 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyri
HETNAM   2 1FB midin-4-amine
FORMUL      1FB    C15 H16 Cl1 N5 O1

RESIDUE   1FC     37
CONECT      F24    1 C2'
CONECT      C2'    4 F24  C3'  C1'  H1
CONECT      C3'    4 C2'  O3'  C4'  H2
CONECT      O3'    2 C3'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P    H7
CONECT      OP1    1 P
CONECT      C1'    4 C2'  O4'  N1   H9
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C5     3 C6   C21  C4
CONECT      C21    3 C5   O23  O22
CONECT      O23    2 C21  H11
CONECT      O22    1 C21
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H12  H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H1     1 C2'
CONECT      H2     1 C3'
CONECT      H3     1 O3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
xxCONECT      H7     1 OP2
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 O23
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      OP3    2 P    H8
xxCONECT      H8     1 OP3
END   
HET    1FC             37
HETNAM     1FC 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 1FC ofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic ac
HETNAM   3 1FC id
FORMUL      1FC    C10 H13 F1 N3 O9 P1

RESIDUE   1FD     21
CONECT      F3     1 C1
CONECT      C1     4 F3   F1   F2   O
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      O      2 C1   C2
CONECT      C2     3 O    C7   C3
CONECT      C7     3 C2   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   C8   C4
CONECT      C8     4 C5   N    H3   H4
CONECT      N      3 C8   H5   H6
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C4
CONECT      H9     1 C3
END   
HET    1FD             21
HETNAM     1FD 1-[4-(trifluoromethoxy)phenyl]methanamine
FORMUL      1FD    C8 H8 F3 N1 O1

RESIDUE   1FE     25
CONECT      O2     1 C6
CONECT      C6     3 O2   N2   N3
CONECT      N2     3 C6   C5   H1
CONECT      N3     3 C6   C7   H2
CONECT      C7     3 N3   C5   C8
CONECT      C5     3 N2   C7   C4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C8     3 C7   C2   H5
CONECT      C2     3 C3   C8   N1
CONECT      N1     3 C2   C1   H6
CONECT      C1     3 N1   O1   C9
CONECT      O1     1 C1
CONECT      C9     4 C1   N4   H7   H8
CONECT      N4     3 C9   H9   H10
CONECT      H1     1 N2
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 N1
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N4
CONECT      H10    1 N4
END   
HET    1FE             25
HETNAM     1FE N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide
FORMUL      1FE    C9 H10 N4 O2

RESIDUE   1FF     25
CONECT      O1     2 C11  H1
CONECT      C11    3 O1   O2   C1
CONECT      O2     1 C11
CONECT      C1     3 C11  C3   C2
CONECT      C3     3 C1   N2   H2
CONECT      N2     2 C3   N1
CONECT      N1     3 N2   C4   C2
CONECT      C4     4 N1   H3   H4   H5
CONECT      C2     3 C1   N1   C5
CONECT      C5     3 C2   C10  C6
CONECT      C10    3 C5   C9   H6
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H9
CONECT      C6     3 C5   C7   H10
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
END   
HET    1FF             25
HETNAM     1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
FORMUL      1FF    C11 H10 N2 O2

RESIDUE   1FG     49
CONECT      O2     1 C15
CONECT      C15    3 O2   N3   C16
CONECT      N3     2 C15  C14
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  N4
CONECT      C20    3 C21  C19  H1
CONECT      C19    3 C20  C18  H2
CONECT      C18    3 C19  C17  H3
CONECT      C17    3 C16  C18  H4
CONECT      N4     3 C21  C14  H5
CONECT      C14    3 N3   N4   C13
CONECT      C13    4 C14  N1   H6   H7
CONECT      N1     3 C13  C1   C2
CONECT      C1     4 N1   H9   H10  H11
CONECT      C2     4 N1   C3   H12  H13
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C12  C4
CONECT      C12    3 N2   C11  C7
CONECT      C11    3 C12  C10  H14
CONECT      C10    3 C11  C9   H15
CONECT      C9     3 C10  C8   H16
CONECT      C8     3 C9   C7   H17
CONECT      C7     3 C12  C8   C6
CONECT      C6     4 C7   C5   H18  H19
CONECT      C5     4 C6   C4   H20  H21
CONECT      C4     4 N2   C5   H22  H23
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 N4
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C8
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C4
CONECT      H23    1 C4
END   
HET    1FG             49
HETNAM     1FG 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methy
HETNAM   2 1FG l)amino}methyl)quinazolin-4(1H)-one
FORMUL      1FG    C21 H22 N4 O2

RESIDUE   1FH     87
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  CG
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    4 C1C  CMC  C3C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    4 C4C  C2C  CAC  H3C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CG     3 CHC  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H3C    1 C3C
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    1FH             87
HETNAM     1FH 12-PHENYLHEME
FORMUL      1FH    C40 H38 Fe1 N4 O4 2+

RESIDUE   1FI     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   N10  N4
CONECT      C11    4 C12  N10  H1   H2
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  H6
CONECT      C18    4 C13  F19  F20  F21
CONECT      C5     3 C6   N4   H7
CONECT      C6     3 N1   C5   H8
CONECT      C7     3 C2   N9   O8
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      N10    3 C3   C11  H9
CONECT      N4     2 C3   C5
CONECT      N9     3 C7   H10  H11
CONECT      O8     1 C7
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 N10
CONECT      H10    1 N9
CONECT      H11    1 N9
END   
HET    1FI             32
HETNAM     1FI 3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-ca
HETNAM   2 1FI rboxamide
FORMUL      1FI    C13 H11 F3 N4 O1

RESIDUE   1FJ     38
CONECT      C10    3 C03  N11  O19
CONECT      C13    3 C17  C05  H1
CONECT      C17    3 C13  S12  H2
CONECT      C20    3 C24  C16  C25
CONECT      C21    3 C22  C14  H3
CONECT      C22    3 C21  C24  H4
CONECT      C24    3 C20  C22  H5
CONECT      N01    3 C02  C04  C05
CONECT      C02    3 N01  C03  N07
CONECT      C03    3 C10  C02  S08
CONECT      C04    3 N01  S08  S15
CONECT      C05    3 C13  N01  C06
CONECT      C06    3 C05  C09  S12
CONECT      N07    3 C02  C09  H13
CONECT      S08    2 C03  C04
CONECT      C09    3 C06  N07  O18
CONECT      N11    3 C10  C14  H6
CONECT      S12    2 C17  C06
CONECT      C14    3 C21  N11  C16
CONECT      S15    1 C04
CONECT      C16    3 C20  C14  C23
CONECT      O18    1 C09
CONECT      O19    1 C10
CONECT      C23    4 C16  H7   H8   H9
CONECT      C25    4 C20  H10  H11  H12
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 N11
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 N07
END   
HET    1FJ             38
HETNAM     1FJ ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylid
HETNAM   2 1FJ ene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-
HETNAM   3 1FJ 2(6),3,9-triene-10-carboxamide
FORMUL      1FJ    C17 H13 N3 O2 S3

RESIDUE   1FK     31
CONECT      O      1 C1
CONECT      C1     3 O    C    C2
CONECT      C      4 C1   H1   H2   H3
CONECT      C2     3 C1   N3   C3
CONECT      N3     3 C2   C13  C9
CONECT      C13    3 N3   C12  H4
CONECT      C12    3 C13  C11  H5
CONECT      C11    3 C12  N2   C10
CONECT      N2     3 C11  H6   H7
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 N3   C10  C4
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C2   C4   H9
CONECT      C5     3 C4   N1   N
CONECT      N1     2 C5   C8
CONECT      C8     3 N1   C7   H10
CONECT      C7     3 C8   C6   H11
CONECT      C6     3 C7   N    H12
CONECT      N      2 C5   C6
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H8     1 C10
CONECT      H9     1 C3
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C6
END   
HET    1FK             31
HETNAM     1FK 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
FORMUL      1FK    C14 H12 N4 O1

RESIDUE   1FL     26
CONECT      FAT    1 CAN
CONECT      CAN    3 FAT  CAM  CAO
CONECT      CAM    3 CAN  CAF  HAM
CONECT      CAF    3 CAM  FAE  CAG
CONECT      FAE    1 CAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAN  CAH  CAP
CONECT      CAP    3 CAO  CAI  CAQ
CONECT      CAI    3 CAP  CAJ  HAI
CONECT      CAJ    3 CAI  CAC  CAK
CONECT      CAC    3 CAJ  OAD  OAB
CONECT      OAD    2 CAC  HAD
CONECT      OAB    1 CAC
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAK  HAR
CONECT      CAK    3 CAJ  CAR  OAL
CONECT      OAL    2 CAK  HAL
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAL    1 OAL
END   
HET    1FL             26
HETSYN     1FL Diflunisal
HETNAM     1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
FORMUL      1FL    C13 H8 F2 O3

RESIDUE   1FM     48
CONECT      C2     3 C3   C11  C26
CONECT      C3     3 C2   C14  C23
CONECT      C11    3 C2   C16  O46
CONECT      C14    3 C3   C15  H14
CONECT      C15    3 C14  C16  O48
CONECT      O15    2 C26  C31
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C23  C34  H17
CONECT      C18    4 C31  C42  H18 H18A
CONECT      C23    3 C3   C17  H23
CONECT      C24    4 C34  C39  O42  H24
CONECT      C26    3 C2   O15  O38
CONECT      C31    4 O15  C18  C62  H31
CONECT      C34    4 C17  C24  H34 H34A
CONECT      O38    1 C26
CONECT      C39    4 C24  C40  O44  H39
CONECT      C40    3 C39  O40  C41
CONECT      O40    1 C40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C18  C41  H42
CONECT      O42    2 C24 HO42
CONECT      O44    2 C39 HO44
CONECT      O46    2 C11 HO46
CONECT      O48    2 C15  C59
CONECT      C59    4 O48  H59 H59A H59B
CONECT      C62    4 C31  H62 H62A H62B
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT     HO44    1 O44
CONECT     HO46    1 O46
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
END   
HET    1FM             48
HETSYN     1FM (5Z)-7-Oxozeaenol
HETNAM     1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl
HETNAM   2 1FM -3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8
HETNAM   3 1FM H)-dione
FORMUL      1FM    C19 H22 O7

RESIDUE   1FN     50
CONECT      C13    3 C12  C8   F14
CONECT      C18    3 C17  C20  C24
CONECT      C17    3 C18  N15  O19
CONECT      C20    3 C18  N21  O25
CONECT      C22    3 C23  N21  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      C11    3 C12  C10  N15
CONECT      C12    3 C13  C11  H12
CONECT      C34    3 C33  C26  H34
CONECT      C27    3 C1   C28  H27
CONECT      C33    3 C34  C32  H33
CONECT      C1     3 C27  C2   C6
CONECT      C2     3 C1   N3   N29
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 C13  O7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      F14    1 C13
CONECT      N15    3 C17  C11 HN15
CONECT      O19    1 C17
CONECT      N21    3 C20  C22  C26
CONECT      O25    1 C20
CONECT      C26    3 C34  N21  C30
CONECT      C28    3 C27  N29  H28
CONECT      N29    3 C2   C28 HN29
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  F35
CONECT      F35    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H12    1 C12
CONECT      H34    1 C34
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN15    1 N15
CONECT      H28    1 C28
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    1FN             50
HETNAM     1FN 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyri
HETNAM   2 1FN din-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxa
HETNAM   3 1FN mide
FORMUL      1FN    C25 H16 F2 N4 O3

RESIDUE   1FO     36
CONECT      OAA    1 CAQ
CONECT      OAB    1 CAR
CONECT      OAC    1 CAT
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 CAS  H12
CONECT      FAF    1 CAU
CONECT      CAG    3 CAH  CAQ  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      CAI    3 CAQ  CAS  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAU  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 NAP  CAX  HAM
CONECT      CAN    3 CAU  CAW  HAN
CONECT      CAO    3 CAV  CAX  HAO
CONECT      NAP    3 CAM  CAV HNAP
CONECT      CAQ    3 OAA  CAG  CAI
CONECT      CAR    3 OAB  OAD  CAS
CONECT      CAS    3 OAE  CAI  CAR
CONECT      CAT    3 OAC  CAW  CAX
CONECT      CAU    3 FAF  CAK  CAN
CONECT      CAV    3 CAH  CAO  NAP
CONECT      CAW    3 CAL  CAN  CAT
CONECT      CAX    3 CAM  CAO  CAT
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      H12    1 OAE
END   
HET    1FO             36
HETNAM     1FO 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxoh
HETNAM   2 1FO exa-2,5-dienoic acid
FORMUL      1FO    C17 H12 F1 N1 O5

RESIDUE   1FP     18
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAH  HAB
CONECT      CAC    4 CAE  NAG  HAC HACA
CONECT      CAD    4 CAF  NAG  HAD HADA
CONECT      CAE    4 CAC  NAH  HAE HAEA
CONECT      CAF    4 CAD  NAH  HAF HAFA
CONECT      NAG    3 CAC  CAD HNAG
CONECT      NAH    3 CAB  CAE  CAF
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
END   
HET    1FP             18
HETNAM     1FP piperazine-1-carbaldehyde
FORMUL      1FP    C5 H10 N2 O1

RESIDUE   1FQ     36
CONECT      OAA    1 CAQ
CONECT      OAB    2 CAR HOAB
CONECT      OAC    1 CAT
CONECT      OAD    1 CAR
CONECT      OAE    2 CAS  H12
CONECT      FAF    1 CAU
CONECT      CAG    3 CAH  CAQ  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      CAI    3 CAQ  CAS  HAI
CONECT      CAJ    3 CAL  CAU  HAJ
CONECT      CAK    3 CAM  CAU  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAN    3 NAP  CAX  HAN
CONECT      CAO    3 CAV  CAX  HAO
CONECT      NAP    3 CAN  CAV HNAP
CONECT      CAQ    3 OAA  CAG  CAI
CONECT      CAR    3 OAB  OAD  CAS
CONECT      CAS    3 OAE  CAI  CAR
CONECT      CAT    3 OAC  CAW  CAX
CONECT      CAU    3 FAF  CAJ  CAK
CONECT      CAV    3 CAH  CAO  NAP
CONECT      CAW    3 CAL  CAM  CAT
CONECT      CAX    3 CAN  CAO  CAT
CONECT     HOAB    1 OAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      H12    1 OAE
END   
HET    1FQ             36
HETNAM     1FQ (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydrox
HETNAM   2 1FQ y-4-oxohexa-2,5-dienoic acid
FORMUL      1FQ    C17 H12 F1 N1 O5

RESIDUE   1FR     51
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C28  C24  C22
CONECT      C22    4 C23  N7   C29  H22
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C15    3 C14  C10  H15
CONECT      C12    3 C13  C11  CL
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C17  C15  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     3 C10  C4   N9
CONECT      C4     3 C8   C5   C3
CONECT      C5     3 C4   C6   O21
CONECT      C6     3 C5   N1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   N7
CONECT      CL     1 C12
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  O20  H19 H19A
CONECT      O20    2 C19 HO20
CONECT      O21    2 C5   N9
CONECT      N9     2 C8   O21
CONECT      N1     2 C6   C2
CONECT      N7     3 C22  C2   HN7
CONECT      C29    4 C22  H29 H29A H29B
CONECT      C25    3 C26  C24  H25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO20    1 O20
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H25    1 C25
END   
HET    1FR             51
HETSYN     1FR 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]
HETSYN   2 1FR pyridin-3-yl]-phenyl}-propan-1-ol
HETNAM     1FR 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5
HETNAM   2 1FR ,4-c]pyridin-3-yl)phenyl]propan-1-ol
FORMUL      1FR    C23 H22 Cl1 N3 O2

RESIDUE   1FS     40
CONECT      O3     2 C7   C8
CONECT      O5     1 N3
CONECT      C1     2 C2   N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 O3   C2   C6
CONECT      C8     3 O3   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  CL
CONECT      C12    3 C11  C13  H6
CONECT      C17    3 C16  C18  N3
CONECT      C16    3 C17  C15  H7
CONECT      C15    3 C16  C14  H8
CONECT      C14    3 C15  C19  O4
CONECT      C13    3 C8   C12  O4
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C14  C18  C20
CONECT      C20    2 C19  N4
CONECT      N3     3 O5   C17  O6
CONECT      O6     1 N3
CONECT      N4     1 C20
CONECT      O4     2 C14  C13
CONECT      CL     1 C11
CONECT      N2     3 C4   O2   O1
CONECT      O2     1 N2
CONECT      O1     1 N2
CONECT      N1     1 C1
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C18
END   
HET    1FS             40
HETNAM     1FS 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitroben
HETNAM   2 1FS zonitrile)
FORMUL      1FS    C20 H9 Cl1 N4 O6

RESIDUE   1FT     50
CONECT      CAQ    4 OAB  CAT  OAN  H18
CONECT      OAB    2 CAQ  H19
CONECT      CAT    4 CAQ  OAC  CAX  H16
CONECT      OAC    2 CAT  H17
CONECT      CAX    4 CAT  OAG  CAZ  H14
CONECT      OAG    2 CAX  H15
CONECT      CAZ    4 CAX  CAR  SAP  H13
CONECT      CAR    4 CAZ  OAN  CAK  H20
CONECT      OAN    2 CAQ  CAR
CONECT      CAK    4 CAR  OAA  H22  H21
CONECT      OAA    2 CAK  H23
CONECT      SAP    2 CAZ  C1
CONECT      OAH    1 PBA
CONECT      PBA    4 OAH  OAI  OAJ  O6
CONECT      OAI    2 PBA  H1
CONECT      OAJ    2 PBA  H2
CONECT      O6     2 PBA  C6
CONECT      C6     4 O6   C5   H3   H4
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H6
CONECT      O4     2 C4   H7
CONECT      C3     4 C4   O3   C2   H8
CONECT      O3     2 C3   H9
CONECT      C2     4 C3   O2   C1   H10
CONECT      O2     2 C2   H11
CONECT      C1     4 SAP  O5   C2   H12
CONECT      H18    1 CAQ
CONECT      H19    1 OAB
CONECT      H16    1 CAT
CONECT      H17    1 OAC
CONECT      H14    1 CAX
CONECT      H15    1 OAG
CONECT      H13    1 CAZ
CONECT      H20    1 CAR
CONECT      H22    1 CAK
CONECT      H21    1 CAK
CONECT      H23    1 OAA
xxCONECT      H1     1 OAI
xxCONECT      H2     1 OAJ
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C3
CONECT      H9     1 O3
CONECT      H10    1 C2
CONECT      H11    1 O2
CONECT      H12    1 C1
END   
HET    1FT             50
HETSYN     1FT thiocellobiose-6P
HETNAM     1FT 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-
HETNAM   2 1FT glucopyranose
FORMUL      1FT    C12 H23 O13 P1 S1

RESIDUE   1FV     70
CONECT      CAM    4 CAH  CBF  H1   H2
CONECT      CAH    4 CAM  CAN  H3   H4
CONECT      CAN    4 CAH  CBF  H5   H6
CONECT      CBF    4 CAM  CAN  CAZ  H7
CONECT      CAZ    3 CBF  OAA  NAV
CONECT      OAA    1 CAZ
CONECT      NAV    3 CAZ  CAI  H8
CONECT      CAI    4 NAV  CAG  H9   H10
CONECT      CAG    4 CAI  CAJ  H11  H12
CONECT      CAJ    4 CAG  NAW  H13  H14
CONECT      NAW    3 CAJ  C4   H15
CONECT      C4     3 NAW  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CBG  C6
CONECT      CBG    4 C5   CAO  CAP  H16
CONECT      CAO    4 CBG  CAP  H17  H18
CONECT      CAP    4 CBG  CAO  H19  H20
CONECT      C6     3 C5   N1   H21
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   NAX
CONECT      NAX    3 C2   CBB  H22
CONECT      CBB    3 NAX  CAF  CAD
CONECT      CAF    3 CBB  CBA  H23
CONECT      CAD    3 CBB  CAB  H24
CONECT      CAB    3 CAD  CAC  H25
CONECT      CAC    3 CAB  CBA  H26
CONECT      CBA    3 CAF  CAC  CAS
CONECT      CAS    4 CBA  NBH  H27  H28
CONECT      NBH    3 CAS  CAQ  CAR
CONECT      CAQ    4 NBH  CAK  H30  H31
CONECT      CAK    4 CAQ  OAY  H32  H33
CONECT      OAY    2 CAK  CAL
CONECT      CAL    4 OAY  CAR  H34  H35
CONECT      CAR    4 NBH  CAL  H36  H37
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CBF
CONECT      H8     1 NAV
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 NAW
CONECT      H16    1 CBG
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 C6
CONECT      H22    1 NAX
CONECT      H23    1 CAF
CONECT      H24    1 CAD
CONECT      H25    1 CAB
CONECT      H26    1 CAC
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 CAK
CONECT      H33    1 CAK
CONECT      H34    1 CAL
CONECT      H35    1 CAL
CONECT      H36    1 CAR
CONECT      H37    1 CAR
END   
HET    1FV             70
HETSYN     1FV MRT67307
HETNAM     1FV N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl
HETNAM   2 1FV ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami
HETNAM   3 1FV de
FORMUL      1FV    C26 H36 N6 O2

RESIDUE   1FW     49
CONECT      O26    1 C25
CONECT      C25    3 O26  C27  N8
CONECT      C27    3 C25  C28  C5
CONECT      C28    3 C27  C2   H1
CONECT      C5     3 C27  N6   C4
CONECT      N6     2 C5   C7
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C28  C3   F1
CONECT      F1     1 C2
CONECT      N8     3 C25  C7   C9
CONECT      C7     3 N6   N8   H4
CONECT      C9     4 N8   C17  C10  H5
CONECT      C17    3 C9   N19  O18
CONECT      N19    3 C17  C20  H6
CONECT      C20    3 N19  N21  S24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H7
CONECT      C23    3 C22  S24  H8
CONECT      S24    2 C20  C23
CONECT      O18    1 C17
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C11  C15  H20  H21
CONECT      H1     1 C28
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 N19
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
END   
HET    1FW             49
HETNAM     1FW (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)
HETNAM   2 1FW -N-(1,3-thiazol-2-yl)propanamide
FORMUL      1FW    C20 H21 F1 N4 O2 S1

RESIDUE   1FX     50
CONECT      O28    1 C27
CONECT      C27    3 O28  C29  N10
CONECT      C29    3 C27  C30  C5
CONECT      C30    3 C29  C2   H1
CONECT      C5     3 C29  N6   C4
CONECT      N6     3 C5   C8   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C30  C3   F1
CONECT      F1     1 C2
CONECT      N10    3 C27  C8   C11
CONECT      C8     3 N6   N10  O9
CONECT      O9     1 C8
CONECT      C11    4 N10  C19  C12  H5
CONECT      C19    3 C11  N21  O20
CONECT      N21    3 C19  C22  H6
CONECT      C22    3 N21  N23  S26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H7
CONECT      C25    3 C24  S26  H8
CONECT      S26    2 C22  C25
CONECT      O20    1 C19
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  C18  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C13  C17  H20  H21
CONECT      H1     1 C30
CONECT      H2     1 N6
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 N21
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
END   
HET    1FX             50
HETNAM     1FX (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquin
HETNAM   2 1FX azolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
FORMUL      1FX    C20 H21 F1 N4 O3 S1

RESIDUE   1FY     53
CONECT      O18    1 C17
CONECT      C17    3 O18  N19  C9
CONECT      N19    3 C17  C20  H1
CONECT      C20    3 N19  N21  S24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H2
CONECT      C23    3 C22  S24  H3
CONECT      S24    2 C20  C23
CONECT      C9     4 C17  N8   C10  H4
CONECT      N8     3 C9   C7   C25
CONECT      C7     4 N8   C6   H5   H6
CONECT      C6     4 C7   N5   H7   H8
CONECT      N5     3 C6   S2   C27
CONECT      S2     4 N5   O4   C1   O3
CONECT      O4     1 S2
CONECT      C1     4 S2   H9   H10  H11
CONECT      O3     1 S2
CONECT      C27    4 N5   C25  H12  H13
CONECT      C25    3 N8   C27  O26
CONECT      O26    1 C25
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    4 C10  C12  C16  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    4 C14  C16  H23  H24
CONECT      C16    4 C11  C15  H25  H26
CONECT      H1     1 N19
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C9
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
END   
HET    1FY             53
HETNAM     1FY (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-
HETNAM   2 1FY 1-yl]-N-(1,3-thiazol-2-yl)propanamide
FORMUL      1FY    C17 H26 N4 O4 S2

RESIDUE   1FZ     47
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 C5   N1   H1
CONECT      C5M    4 C5   H2   H3   H4
CONECT      N3     3 C4   C2   H5
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      C2'    4 C1'  C3'  H7   H8
CONECT      C3'    4 C2'  O3'  C4'  H9
CONECT      O3'    2 C3'  H10
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H11
CONECT      C5'    4 C4'  O5'  H12  H13
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      N3A    3 PA   PB   H15
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H16
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    2 PG   H17
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H18
CONECT      H1     1 C6
CONECT      H2     1 C5M
CONECT      H3     1 C5M
CONECT      H4     1 C5M
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
xxCONECT      H14    1 O2A
CONECT      H15    1 N3A
xxCONECT      H16    1 O1B
xxCONECT      H17    1 O1G
xxCONECT      H18    1 O2G
END   
HET    1FZ             47
HETNAM     1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]
HETNAM   2 1FZ amino}phosphoryl]thymidine
FORMUL      1FZ    C10 H18 N3 O13 P3

RESIDUE   1G0     48
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C4   C7   H2
CONECT      C4     4 C2   C5   H3   H4
CONECT      C5     4 C4   C7   C8   H5
CONECT      C7     4 C2   C5   H6   H7
CONECT      C8     3 C5   N9   N17
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C18
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C11  N13  N14
CONECT      N13    3 C12  H8   H9
CONECT      N14    2 C12  C15
CONECT      C15    3 N14  C16  H10
CONECT      C16    3 C15  N17  H11
CONECT      N17    3 C8   C11  C16
CONECT      C18    3 C10  C19  C30
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  O22  C29
CONECT      O22    2 C21  C23
CONECT      C23    3 O22  C24  C28
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C23  C27  H18
CONECT      C29    3 C21  C30  H19
CONECT      C30    3 C18  C29  H20
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N13
CONECT      H9     1 N13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
END   
HET    1G0             48
HETNAM     1G0 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin
HETNAM   2 1G0 -3-yl]cyclobutanol
FORMUL      1G0    C22 H20 N4 O2

RESIDUE   1G1     95
CONECT      C12    3 O13  C8   N14
CONECT      O13    1 C12
CONECT      C8     4 C12  N9   C7   H43
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C7     4 C8   C3   H45  H46
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H47
CONECT      C1     3 C2   C6   H48
CONECT      C4     3 C3   C5   H49
CONECT      C5     3 C4   C6   H50
CONECT      C6     3 C1   C5   H51
CONECT      N14    3 C12  C15  H42
CONECT      C15    4 N14  C25  C16  H32
CONECT      C25    3 C15  O26  N27
CONECT      O26    1 C25
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    4 C16  C18  C19  H35
CONECT      C18    4 C17  H39  H40  H41
CONECT      C19    4 C17  H36  H37  H38
CONECT      N27    3 C25  C28  H31
CONECT      C28    4 N27  C33  C29  H21
CONECT      C33    3 C28  O34  N35
CONECT      O34    1 C33
CONECT      C29    4 C28  C30  H22  H23
CONECT      C30    4 C29  C31  C32  H24
CONECT      C31    4 C30  H28  H29  H30
CONECT      C32    4 C30  H25  H26  H27
CONECT      O50    1 S48
CONECT      S48    4 O50  O49  C51  C47
CONECT      O49    1 S48
CONECT      C51    4 S48  H1   H2   H3
CONECT      C47    4 S48  C46  H4   H5
CONECT      C46    4 C47  C36  H6   H7
CONECT      C36    4 C46  C37  N35  H8
CONECT      C37    4 C36  C38  H9   H10
CONECT      C38    3 C37  C43  C39
CONECT      C43    3 C38  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C42  C44  C40
CONECT      C44    4 C41  N45  H13  H14
CONECT      N45    3 C44  H15  H16
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      N35    3 C33  C36  H20
CONECT      H43    1 C8
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C2
CONECT      H48    1 C1
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C6
CONECT      H42    1 N14
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H31    1 N27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H1     1 C51
CONECT      H2     1 C51
CONECT      H3     1 C51
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 N45
CONECT      H16    1 N45
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 N35
END   
HET    1G1             95
HETNAM     1G1 N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound
HETNAM   2 1G1  form
FORMUL      1G1    C33 H49 N7 O5 S1

RESIDUE   1G2     23
CONECT      C12    3 O13  C8   OXT
CONECT      O13    1 C12
CONECT      C8     4 C12  N9   C7   H43
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C7     4 C8   C3   H45  H46
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H47
CONECT      C1     3 C2   C6   H48
CONECT      C4     3 C3   C5   H49
CONECT      C5     3 C4   C6   H50
CONECT      C6     3 C1   C5   H51
CONECT      H43    1 C8
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C2
CONECT      H48    1 C1
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C6
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    1G2             23
HETNAM     1G2 (2S)-2-azido-3-phenylpropanoic acid
FORMUL      1G2    C9 H9 N3 O2

RESIDUE   1G3     37
CONECT      O50    1 S48
CONECT      S48    4 O50  O49  C51  C47
CONECT      O49    1 S48
CONECT      C51    4 S48  H1   H2   H3
CONECT      C47    4 S48  C46  H4   H5
CONECT      C46    4 C47  C36  H6   H7
CONECT      C36    4 C46  C37  N35  H8
CONECT      C37    4 C36  C38  H9   H10
CONECT      C38    3 C37  C43  C39
CONECT      C43    3 C38  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C42  C44  C40
CONECT      C44    4 C41  N45  H13  H14
CONECT      N45    3 C44  H15  H16
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      N35    3 C36  H20  H21
CONECT      H1     1 C51
CONECT      H2     1 C51
CONECT      H3     1 C51
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 N45
CONECT      H16    1 N45
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 N35
CONECT      H21    1 N35
END   
HET    1G3             37
HETNAM     1G3 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-
HETNAM   2 1G3 2-amine
FORMUL      1G3    C12 H20 N2 O2 S1

RESIDUE   1G4     43
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  CZB  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     4 NB   CAA  H11  H12
CONECT      CAA    4 CA   NA   CBA  H13
CONECT      NA     3 CB   CAA  H14
CONECT      CBA    4 CAA  CGA  H15  H16
CONECT      CGA    3 CBA  CD2  CD1
CONECT      CD2    3 CGA  CE2  H17
CONECT      CE2    3 CD2  CZA  H18
CONECT      CZA    3 CE2  OHA  CE1
CONECT      OHA    2 CZA  H19
CONECT      CE1    3 CZA  CD1  H20
CONECT      CD1    3 CGA  CE1  H21
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 CE4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 CAA
CONECT      H14    1 NA
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CD2
CONECT      H18    1 CE2
CONECT      H19    1 OHA
CONECT      H20    1 CE1
CONECT      H21    1 CD1
END   
HET    1G4             43
HETNAM     1G4 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
FORMUL      1G4    C18 H20 N2 O3

RESIDUE   1G5     80
CONECT      C1     3 C6   C2   H5
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   O8
CONECT      C7     4 C3   H1   H2   H3
CONECT      C9     3 C4   O32  N10
CONECT      O8     2 C2   H4
CONECT      O32    1 C9
CONECT      N10    3 C9   C11  H8
CONECT      C11    4 N10  C15  C12  H9
CONECT      C15    3 C11  O16  N17
CONECT      O16    1 C15
CONECT      C12    4 C11  C13  C14  H10
CONECT      C13    4 C12  H11  H12  H13
CONECT      C14    4 C12  H14  H15  H16
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C40  H18
CONECT      C19    3 C18  O33  N20
CONECT      O33    1 C19
CONECT      C40    4 C18  O41  H19  H20
CONECT      O41    2 C40  H21
CONECT      O38    1 S36
CONECT      S36    4 O38  O37  C39  C35
CONECT      O37    1 S36
CONECT      C39    4 S36  H28  H29  H30
CONECT      C35    4 S36  C23  H26  H27
CONECT      C23    4 C35  C21  H24  H25
CONECT      C21    4 C23  C22  N20  H23
CONECT      C22    4 C21  C24  H31  H32
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H33
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C30  C28
CONECT      C30    4 C27  N31  H35  H36
CONECT      N31    3 C30  H37  H38
CONECT      C28    3 C27  C29  H40
CONECT      C29    3 C24  C28  H41
CONECT      N20    3 C19  C21  H22
CONECT      H5     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 O8
CONECT      H8     1 N10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 O41
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H23    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 N31
CONECT      H38    1 N31
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H22    1 N20
END   
HET    1G5             80
HETNAM     1G5 HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound f
HETNAM   2 1G5 orm
FORMUL      1G5    C28 H40 N4 O7 S1

RESIDUE   1G6    101
CONECT      C12    3 O13  C8   N14
CONECT      O13    1 C12
CONECT      C8     4 C12  N9   C7   H45
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C7     4 C8   C3   H47  H48
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H49
CONECT      C1     3 C2   C6   H53
CONECT      C4     3 C3   C5   H50
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H52
CONECT      C25    3 O26  C15  N27
CONECT      O26    1 C25
CONECT      C15    4 C25  C16  N14  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H35
CONECT      C21    3 C22  C20  H36
CONECT      C20    3 C21  C23  C19
CONECT      C23    4 C20  N24  H37  H38
CONECT      N24    3 C23  H39  H40
CONECT      C19    3 C20  C18  H42
CONECT      C18    3 C17  C19  H43
CONECT      N14    3 C12  C15  H44
CONECT      N27    3 C25  C28  H31
CONECT      C28    4 N27  C33  C29  H21
CONECT      C33    3 C28  O34  N35
CONECT      O34    1 C33
CONECT      C29    4 C28  C30  H22  H23
CONECT      C30    4 C29  C31  C32  H24
CONECT      C31    4 C30  H28  H29  H30
CONECT      C32    4 C30  H25  H26  H27
CONECT      O50    1 S48
CONECT      S48    4 O50  O49  C51  C47
CONECT      O49    1 S48
CONECT      C51    4 S48  H1   H2   H3
CONECT      C47    4 S48  C46  H4   H5
CONECT      C46    4 C47  C36  H6   H7
CONECT      C36    4 C46  C37  N35  H8
CONECT      C37    4 C36  C38  H9   H10
CONECT      C38    3 C37  C43  C39
CONECT      C43    3 C38  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C42  C44  C40
CONECT      C44    4 C41  N45  H13  H14
CONECT      N45    3 C44  H15  H16
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      N35    3 C33  C36  H20
CONECT      H45    1 C8
CONECT      H47    1 C7
CONECT      H48    1 C7
CONECT      H49    1 C2
CONECT      H53    1 C1
CONECT      H50    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C6
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C22
CONECT      H36    1 C21
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 N24
CONECT      H40    1 N24
CONECT      H42    1 C19
CONECT      H43    1 C18
CONECT      H44    1 N14
CONECT      H31    1 N27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H1     1 C51
CONECT      H2     1 C51
CONECT      H3     1 C51
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 N45
CONECT      H16    1 N45
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 N35
END   
HET    1G6            101
HETNAM     1G6 N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulf
HETNAM   2 1G6 one, bound form
FORMUL      1G6    C37 H50 N8 O5 S1

RESIDUE   1G7     43
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  OH4  CZB
CONECT      OH4    2 CE4  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     3 NB   OA   CAA
CONECT      OA     1 CA
CONECT      NA     3 CB   CAA  H10
CONECT      CAA    4 CA   NA   CBA  H11
CONECT      CBA    4 CAA  CGA  H12  H13
CONECT      CGA    3 CBA  CD1  CD2
CONECT      CD1    3 CGA  CE1  H14
CONECT      CE1    3 CD1  CZA  H15
CONECT      CZA    3 CE1  OHA  CE2
CONECT      OHA    2 CZA  H16
CONECT      CE2    3 CZA  CD2  H17
CONECT      CD2    3 CGA  CE2  H18
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 OH4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H10    1 NA
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CD1
CONECT      H15    1 CE1
CONECT      H16    1 OHA
CONECT      H17    1 CE2
CONECT      H18    1 CD2
END   
HET    1G7             43
HETNAM     1G7 (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)pipe
HETNAM   2 1G7 razine-2,5-dione
FORMUL      1G7    C18 H18 N2 O5

RESIDUE   1G8     28
CONECT      C25    3 O26  C15  OXT
CONECT      O26    1 C25
CONECT      C15    4 C25  C16  N14  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H35
CONECT      C21    3 C22  C20  H36
CONECT      C20    3 C21  C23  C19
CONECT      C23    4 C20  N24  H37  H38
CONECT      N24    3 C23  H39  H40
CONECT      C19    3 C20  C18  H42
CONECT      C18    3 C17  C19  H43
CONECT      N14    3 C15  H44  H2
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C22
CONECT      H36    1 C21
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 N24
CONECT      H40    1 N24
CONECT      H42    1 C19
CONECT      H43    1 C18
CONECT      H44    1 N14
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N14
END   
HET    1G8             28
HETNAM     1G8 4-(aminomethyl)-D-phenylalanine
FORMUL      1G8    C10 H14 N2 O2

RESIDUE   1G9     31
CONECT      OB     1 CB
CONECT      CB     3 OB   NA   CAB
CONECT      NA     3 CB   CAA  H1
CONECT      CAA    4 NA   CBA  CA   H2
CONECT      CBA    4 CAA  H3   H4   H5
CONECT      CAB    4 CB   NB   CBB  H6
CONECT      NB     3 CAB  CA   H7
CONECT      CA     3 CAA  NB   OA
CONECT      OA     1 CA
CONECT      CBB    4 CAB  CGB  H8   H9
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H10
CONECT      CE4    3 CD4  CZB  H11
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H12
CONECT      CE3    3 CZB  CD3  H13
CONECT      CD3    3 CGB  CE3  H14
CONECT      H1     1 NA
CONECT      H2     1 CAA
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 CAB
CONECT      H7     1 NB
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CD4
CONECT      H11    1 CE4
CONECT      H12    1 OHB
CONECT      H13    1 CE3
CONECT      H14    1 CD3
END   
HET    1G9             31
HETNAM     1G9 (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dion
HETNAM   2 1G9 e
FORMUL      1G9    C12 H14 N2 O3

RESIDUE   1GA     38
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  C04  H5
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  N09  C16
CONECT      N09    3 C08  C10  H11
CONECT      C10    4 N09  C11  H12  H13
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H15
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C02  C13  H19  H20
CONECT      C15    4 C11  H21  H22  H23
CONECT      C16    3 C08  C17  H24
CONECT      C17    3 C05  C16  H25
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 N09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H15    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C17
END   
HET    1GA             38
HETSYN     1GA (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13)
HETSYN   2 1GA ,4,8,11,14-pentaene
HETNAM     1GA Geraniline
FORMUL      1GA    C16 H21 N1

RESIDUE   1GB     45
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  CZB  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     3 NB   OA   CAA
CONECT      OA     1 CA
CONECT      NA     3 CB   CAA  H10
CONECT      CAA    4 CA   NA   CBA  H11
CONECT      CBA    4 CAA  CGA  H12  H13
CONECT      CGA    3 CBA  CD2  CD1
CONECT      CD2    3 CGA  CE2  CE1
CONECT      CE2    3 CD2  CZ3  H14
CONECT      CZ3    3 CE2  CH2  H15
CONECT      CH2    3 CZ3  CZ2  H16
CONECT      CZ2    3 CH2  CE1  H17
CONECT      CE1    3 CD2  CZ2  NE1
CONECT      NE1    3 CE1  CD1  H18
CONECT      CD1    3 CGA  NE1  H19
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 CE4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H10    1 NA
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CE2
CONECT      H15    1 CZ3
CONECT      H16    1 CH2
CONECT      H17    1 CZ2
CONECT      H18    1 NE1
CONECT      H19    1 CD1
END   
HET    1GB             45
HETNAM     1GB (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)pipe
HETNAM   2 1GB razine-2,5-dione
FORMUL      1GB    C20 H19 N3 O3

RESIDUE   1GC     49
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    1GC             49
HETNAM     1GC 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)ph
HETNAM   2 1GC osphoryl]methyl}phosphoryl]guanosine
FORMUL      1GC    C11 H18 N5 O12 P3

RESIDUE   1GD     37
CONECT      C13    4 C11  C14  H1   H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C21  C8   H5
CONECT      C21    3 C20  C5   H6
CONECT      N1     3 S02  H7   H8
CONECT      S02    4 N1   O3   O4   C5
CONECT      O3     1 S02
CONECT      O4     1 S02
CONECT      C5     3 C21  S02  C6
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C20  C7   C9
CONECT      C9     4 C8   N10  H11  H12
CONECT      N10    3 C9   C11  H13
CONECT      C11    3 C13  N10  O12
CONECT      O12    1 C11
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C14  C18  H16
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N10
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    1GD             37
HETNAM     1GD 2-phenyl-N-(4-sulfamoylbenzyl)acetamide
FORMUL      1GD    C15 H16 N2 O3 S1

RESIDUE   1GE     65
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C1   C5   H3
CONECT      C10    3 C1   N11  N12
CONECT      N11    2 C10  H4
CONECT      N12    3 C10  H5   H6
CONECT      N13    3 C4   C14  H7
CONECT      C14    4 N13  C15  C32  H8
CONECT      C15    4 C14  C16  C17  H9
CONECT      C16    4 C5   C15  C19  H10
CONECT      C17    4 C15  C18  H11  H12
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C16  C18  C27
CONECT      C24    3 C18  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C19  C26  H16
CONECT      C32    3 C14  C34  C38
CONECT      C34    3 C32  C35  C41
CONECT      C35    3 C34  C36  H17
CONECT      C36    3 C35  C37  O59
CONECT      C37    3 C36  C38  O54
CONECT      C38    3 C32  C37  H18
CONECT      C41    3 C34  C42  C46
CONECT      C42    3 C41  C43  H19
CONECT      C43    3 C42  C44  H20
CONECT      C44    3 C43  C45  C51
CONECT      C45    3 C44  C46  H21
CONECT      C46    3 C41  C45  H22
CONECT      C51    3 C44  O52  O53
CONECT      O52    2 C51  H23
CONECT      O53    1 C51
CONECT      O54    2 C37  C55
CONECT      C55    4 O54  H24  H25  H26
CONECT      O59    2 C36  H27
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N11
CONECT      H5     1 N12
CONECT      H6     1 N12
CONECT      H7     1 N13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C35
CONECT      H18    1 C38
CONECT      H19    1 C42
CONECT      H20    1 C43
CONECT      H21    1 C45
CONECT      H22    1 C46
CONECT      H23    1 O52
CONECT      H24    1 C55
CONECT      H25    1 C55
CONECT      H26    1 C55
CONECT      H27    1 O59
END   
HET    1GE             65
HETNAM     1GE 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro
HETNAM   2 1GE -5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybi
HETNAM   3 1GE phenyl-4-carboxylic acid
FORMUL      1GE    C31 H27 N3 O4

RESIDUE   1GF     77
CONECT      C1     3 C2   C6   O19
CONECT      C2     3 C1   C3   O21
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   O18
CONECT      C11    3 C12  C8   H2
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C9   O27
CONECT      C36    3 C37  C35  H3
CONECT      C37    3 C36  C32  H4
CONECT      C39    4 O27  C40  H5   H6
CONECT      C43    3 C44  O41  O42
CONECT      C44    3 C43  C40  H7
CONECT      C24    3 C25  C23  C26
CONECT      C25    4 C24  H8   H9   H10
CONECT      C6     3 C1   C5   C22
CONECT      C16    3 C17  C28  H11
CONECT      O7     2 C4   C8
CONECT      C8     3 C11  O7   C9
CONECT      C9     3 C10  C14  C8
CONECT      O15    2 C12  C28
CONECT      C17    3 C13  C16  H12
CONECT      O18    1 C10
CONECT      O19    2 C1   C20
CONECT      C20    4 O19  H13  H14  H15
CONECT      O21    2 C2   C31
CONECT      C22    4 C6   C23  H16  H17
CONECT      C23    3 C24  C22  H18
CONECT      C26    4 C24  H19  H20  H21
CONECT      O27    2 C14  C39
CONECT      C28    4 C16  O15  C29  C30
CONECT      C29    4 C28  H22  H23  H24
CONECT      C30    4 C28  H25  H26  H27
CONECT      C31    4 O21  C32  H28  H29
CONECT      C32    3 C37  C31  C33
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C36  C34  F38
CONECT      F38    1 C35
CONECT      C40    3 C39  C44  H32
CONECT      O41    1 C43
CONECT      O42    2 C43  H33
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C36
CONECT      H4     1 C37
CONECT      H5     1 C39
CONECT      H6     1 C39
CONECT      H7     1 C44
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C40
CONECT      H33    1 O42
END   
HET    1GF             77
HETNAM     1GF (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dim
HETNAM   2 1GF ethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2
HETNAM   3 1GF -b]xanthen-5-yl]oxybut-2-enoic acid
FORMUL      1GF    C35 H33 F1 O8

RESIDUE   1GG     64
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      CL4    1 C42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C1   N12  N13
CONECT      N12    2 C11 HN12
CONECT      N13    3 C11 HN13 HN1A
CONECT      C14    4 C4   N15  H14 H14A
CONECT      N15    3 C14  C18 HN15
CONECT      C18    3 N15  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  N24  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C28  C29
CONECT      C23    3 C22  N24  C42
CONECT      N24    3 C20  C23  C45
CONECT      C28    4 C22  C30  H28  H27
CONECT      C29    4 C22  C36  H29 H281
CONECT      C30    4 C28  H30 H30A H291
CONECT      C36    4 C29  H36 H36A H301
CONECT      C42    3 CL4  C23  N43
CONECT      N43    2 C42  C44
CONECT      C44    3 N43  C45  N48
CONECT      C45    3 N24  C44  O46
CONECT      O46    1 C45
CONECT      N48    3 C44  C49  H31
CONECT      C49    4 N48  C50  C52  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C49  C51  H52 H52A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN12    1 N12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H27    1 C28
CONECT     H281    1 C29
CONECT     H291    1 C30
CONECT     H301    1 C36
CONECT      H31    1 N48
END   
HET    1GG             64
HETNAM     1GG (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylam
HETNAM   2 1GG ino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]
HETNAM   3 1GG pyrazine-6-carboxamide
FORMUL      1GG    C24 H31 Cl1 N6 O2

RESIDUE   1GH     52
CONECT      O2     1 C13
CONECT      C13    3 O2   N1   N3
CONECT      N1     3 C13  C6   C5
CONECT      C6     4 N1   C8   C7   H6
CONECT      C8     3 C6   N2   C9
CONECT      N2     2 C8   C12
CONECT      C12    3 N2   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C7     4 C6  H71C H72C H73C
CONECT      N3     3 C13  C14  H3
CONECT      C14    3 N3   C5   C15
CONECT      C5     3 N1   C14  C4
CONECT      C15    3 C14  N4   H15
CONECT      N4     2 C15  C16
CONECT      C16    3 N4   C4   C17
CONECT      C4     3 C5   C16  C3
CONECT      C3     3 C4   C2   HA
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C2   C19
CONECT      C2     3 C3   C18  O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1  H11C H12C H13C
CONECT      C19    3 C18  C22  C20
CONECT      C22    3 C19  C23  O3
CONECT      C23    4 C22 H231 H232 H233
CONECT      O3     2 C22  N5
CONECT      N5     2 O3   C20
CONECT      C20    3 C19  N5   C21
CONECT      C21    4 C20 H211 H212 H213
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HA     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    1GH             52
HETNAM     1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(P
HETNAM   2 1GH YRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ON
HETNAM   3 1GH E
FORMUL      1GH    C23 H21 N5 O3

RESIDUE   1GI     57
CONECT      C17    3 C18  C16  H1
CONECT      C12    3 C11  C14  C18
CONECT      C11    4 C12  N10  H2   H3
CONECT      C1     3 C6   N2   N28
CONECT      C6     3 C1   C5   N10
CONECT      C5     3 C6   N8   N4
CONECT      C3     3 C7   N4   N2
CONECT      C13    3 C23  C19  C9
CONECT      C23    3 C13  C22  H4
CONECT      C25    3 C26  C20  H5
CONECT      C30    4 C29  C31  C32  H6
CONECT      C29    4 C30  C33  N28  H7
CONECT      C26    3 C25  S27  H8
CONECT      C14    3 C12  C15  H9
CONECT      C18    3 C17  C12  H10
CONECT      C22    3 C23  C21  H11
CONECT      C15    3 C14  C16  H12
CONECT      C19    3 C13  C20  H13
CONECT      C20    3 C25  C19  C21
CONECT      C21    3 C22  C20  S27
CONECT      C16    3 C17  C15 CL24
CONECT      C9     3 C13  N8   N10
CONECT      C7     3 C3   O35  O34
CONECT      C31    4 C30  C32  H14  H15
CONECT      C32    4 C30  C31  H16  H17
CONECT      C33    4 C29  H18  H19  H20
CONECT      N8     2 C5   C9
CONECT      N4     2 C5   C3
CONECT      N2     2 C1   C3
CONECT      N10    3 C11  C6   C9
CONECT      N28    3 C1   C29  H21
CONECT      O35    1 C7
CONECT      O34    2 C7   H22
CONECT      S27    2 C26  C21
CONECT     CL24    1 C16
CONECT      H1     1 C17
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C23
CONECT      H5     1 C25
CONECT      H6     1 C30
CONECT      H7     1 C29
CONECT      H8     1 C26
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N28
CONECT      H22    1 O34
END   
HET    1GI             57
HETNAM     1GI 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{
HETNAM   2 1GI [(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic 
HETNAM   3 1GI acid
FORMUL      1GI    C26 H22 Cl1 N5 O2 S1

RESIDUE   1GJ     43
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C28
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C26
CONECT      C06    3 C05  C07  N18
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      C16    3 C07  C11  N17
CONECT      N17    2 C16  N18
CONECT      N18    3 C06  N17  C19
CONECT      C19    4 N18  C20  H7   H8
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C20  C24  H13
CONECT      C26    3 C05  O27  C28
CONECT      O27    2 C26  H14
CONECT      C28    3 C02  C26  H15
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 O27
CONECT      H15    1 C28
END   
HET    1GJ             43
HETNAM     1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene
HETNAM   2 1GJ -1,3-diol
FORMUL      1GJ    C21 H15 F3 N2 O2

RESIDUE   1GK     39
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  C15
CONECT      C14    3 C10  C13  H14
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  O23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O23  H22
CONECT      O23    2 C19  C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN12    1 N12
END   
HET    1GK             39
HETNAM     1GK N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-py
HETNAM   2 1GK rrole-2-carboxamide
FORMUL      1GK    C18 H16 N2 O3

RESIDUE   1GL     25
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4  HM41 HM42 HM43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    1GL             25
HETSYN     1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE; 2-
HETSYN   2 1GL deoxy-4-O-methyl-alpha-D-fucopyranose; 2,6-dideoxy-4-O-
HETSYN   3 1GL methyl-alpha-D-galactose; 2,6-dideoxy-4-O-methyl-D-gala
HETSYN   4 1GL ctose; 2,6-dideoxy-4-O-methyl-galactose
HETNAM     1GL 2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose
FORMUL      1GL    C7 H14 O4

RESIDUE   1GM     36
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N01  H4   H5
CONECT      N01    3 C02  N02  C10
CONECT      N02    2 N01  C03
CONECT      C03    3 N02  C04  C09
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  F01  F02  F03
CONECT      F01    1 C05
CONECT      F02    1 C05
CONECT      F03    1 C05
CONECT      C06    3 C04  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C03  C08  C10
CONECT      C10    3 N01  C09  C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  O01  C15
CONECT      O01    2 C14  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  O02
CONECT      O02    2 C16  H13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 O01
CONECT      H12    1 C15
CONECT      H13    1 O02
END   
HET    1GM             36
HETNAM     1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-
HETNAM   2 1GM 1,3-diol
FORMUL      1GM    C16 H13 F3 N2 O2

RESIDUE   1GN     25
CONECT      C2     4 C3   C1   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O5     2 C1   C5
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    1GN             25
HETSYN     1GN beta-D-galactosamine; 2-amino-2-deoxy-beta-D-galactose;
HETSYN   2 1GN  2-amino-2-deoxy-D-galactose; 2-amino-2-deoxy-galactose
HETSYN   3 1GN ; 2-DEOXY-2-AMINOGALACTOSE
HETNAM     1GN 2-amino-2-deoxy-beta-D-galactopyranose
FORMUL      1GN    C6 H13 N1 O5

RESIDUE   1GO     26
CONECT      C10    3 N09  O11  C12
CONECT      C13    3 C12  C14  S17
CONECT      C15    3 C14  C16  H1
CONECT      N01    3 S02  H2   H3
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 S02  N06  S18
CONECT      N06    2 C05  N07
CONECT      N07    2 N06  C08
CONECT      C08    3 N07  N09  S18
CONECT      N09    3 C10  C08  H4
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  H5   H6
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C15  S17  H8
CONECT      S17    2 C13  C16
CONECT      S18    2 C05  C08
CONECT      H1     1 C15
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 N09
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
END   
HET    1GO             26
HETNAM     1GO N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)
HETNAM   2 1GO acetamide
FORMUL      1GO    C8 H8 N4 O3 S3

RESIDUE   1GP     19
CONECT      C3     4 C2   O2   H31  H32
CONECT      O3     2 C2   HO3
CONECT      C2     4 C3   O3   C1   H2
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   O1P  H11  H12
CONECT      O1P    2 C1   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P   HO4P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO3P    1 O3P
xxCONECT     HO4P    1 O4P
END   
HET    1GP             19
HETNAM     1GP SN-GLYCEROL-1-PHOSPHATE
FORMUL      1GP    C3 H9 O6 P1

RESIDUE   1GQ     42
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C11  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C21  C19  C25
CONECT      C21    4 C20  F22  F23  F24
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  H7   H8
CONECT      C03    4 C02  C04  H9   H10
CONECT      C04    4 C03  N05  H11  H12
CONECT      N05    3 C04  N06  C25
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C08  C16
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C10  C08  H13
CONECT      C11    3 C10  C13  O12
CONECT      O12    2 C11  H14
CONECT      C14    3 C13  C08  O15
CONECT      O15    2 C14  H15
CONECT      C16    3 C17  C07  C25
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C25    3 C20  N05  C16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C09
CONECT      H14    1 O12
CONECT      H15    1 O15
CONECT      H16    1 C18
CONECT      H17    1 C19
END   
HET    1GQ             42
HETNAM     1GQ 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-
HETNAM   2 1GQ 1,3-diol
FORMUL      1GQ    C18 H17 F3 N2 O2

RESIDUE   1GR     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  N01  H8   H9
CONECT      N01    3 C04  N02  C05
CONECT      N02    2 N01  C12
CONECT      C05    3 N01  C06  C11
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT      C08    3 C06  C09  H10
CONECT      C09    3 C08  C10  H11
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C05  C10  C12
CONECT      C12    3 N02  C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  O01  C17
CONECT      O01    2 C16  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  O02
CONECT      O02    2 C18  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 O01
CONECT      H16    1 C17
CONECT      H17    1 O02
END   
HET    1GR             42
HETNAM     1GR 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-
HETNAM   2 1GR yl]benzene-1,3-diol
FORMUL      1GR    C18 H17 F3 N2 O2

RESIDUE   1GS     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  N01  H8   H9
CONECT      N01    3 C04  N02  C12
CONECT      N02    2 N01  C05
CONECT      C05    3 N02  C06  C11
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT      C08    3 C06  C09  H10
CONECT      C09    3 C08  C10  H11
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C05  C10  C12
CONECT      C12    3 N01  C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  O01  C17
CONECT      O01    2 C16  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  O02
CONECT      O02    2 C18  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 O01
CONECT      H16    1 C17
CONECT      H17    1 O02
END   
HET    1GS             42
HETNAM     1GS 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-
HETNAM   2 1GS yl]benzene-1,3-diol
FORMUL      1GS    C18 H17 F3 N2 O2

RESIDUE   1GT     40
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H4
CONECT      C03    4 C02  C04  H5   H3
CONECT      C04    4 C03  N05  H6   H7
CONECT      N05    3 C04  N06  C25
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C08  C16
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H10
CONECT      C13    3 C11  C14  H11
CONECT      C14    3 C08  C13  O15
CONECT      O15    2 C14  H12
CONECT      C16    3 C07  C17  C25
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  C25
CONECT      C21    4 C20  F22  F23  F24
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C25    3 N05  C16  C20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 O12
CONECT      H11    1 C13
CONECT      H12    1 O15
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H3     1 C03
END   
HET    1GT             40
HETNAM     1GT 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-y
HETNAM   2 1GT l]benzene-1,3-diol
FORMUL      1GT    C18 H15 F3 N2 O2

RESIDUE   1GU     40
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H4
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  N05  H8   H9
CONECT      N05    3 C04  N06  C17
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C08  C16
CONECT      C08    3 C07  C09  C13
CONECT      C09    4 C08  F10  F11  F12
CONECT      F10    1 C09
CONECT      F11    1 C09
CONECT      F12    1 C09
CONECT      C13    3 C08  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C07  C15  C17
CONECT      C17    3 N05  C16  C18
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21  H15
CONECT      C23    3 C21  C24  H16
CONECT      C24    3 C18  C23  O25
CONECT      O25    2 C24  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H4     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 O22
CONECT      H16    1 C23
CONECT      H17    1 O25
END   
HET    1GU             40
HETNAM     1GU 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-y
HETNAM   2 1GU l]benzene-1,3-diol
FORMUL      1GU    C18 H15 F3 N2 O2

RESIDUE   1GV     37
CONECT      C01    3 C02  C06  O02
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C18
CONECT      C06    3 C01  C05  H3
CONECT      C07    3 C04  S01  C10
CONECT      S01    2 C07  C08
CONECT      C08    3 S01  C09  C11
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C07  C09  H5
CONECT      C11    3 C08  C12  C16
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  O01
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  C17
CONECT      O01    2 C14  H9
CONECT      O02    2 C01  H10
CONECT      C17    4 C16  H11  H12  H13
CONECT      C18    4 C05  H14  H15  H16
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 O01
CONECT      H10    1 O02
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    1GV             37
HETNAM     1GV 4,4'-thiene-2,5-diylbis(3-methylphenol)
FORMUL      1GV    C18 H16 O2 S1

RESIDUE   1GW     69
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CBF
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PA   C5D
CONECT      C6'    4 C5'  O6'  H6'  H22
CONECT      O6'    2 C6'  H23
CONECT      OAB    1 CBA
CONECT      CAP    3 CAQ  CBE  HAP
CONECT      CAQ    3 CAP  CBF  HAQ
CONECT      SAZ    2 CBE  CBF
CONECT      CBA    3 OAB  CBE  HBA
CONECT      CBE    3 CAP  SAZ  CBA
CONECT      CBF    3 C5   CAQ  SAZ
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H6'    1 C6'
CONECT      H22    1 C6'
CONECT      H23    1 O6'
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HBA    1 CBA
END   
HET    1GW             69
HETNAM     1GW 5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-G
HETNAM   2 1GW ALACTOSE
FORMUL      1GW    C20 H26 N2 O18 P2 S1

RESIDUE   1GZ     94
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 SBK  H2   H3   H4
CONECT      SBK    2 CAA  CAQ
CONECT      CAQ    3 SBK  CAR  H5
CONECT      CAR    3 CAQ  CBM  H7
CONECT      CBM    3 CAR  OAE  SBL
CONECT      OAE    1 CBM
CONECT      SBL    2 CBM  CAV
CONECT      CAV    4 SBL  CAT  H9   H10
CONECT      CAT    4 CAV  NBC  H11  H12
CONECT      NBC    3 CAT  CBN  H13
CONECT      CBN    3 NBC  OAF  CAW
CONECT      OAF    1 CBN
CONECT      CAW    4 CBN  CAU  H14  H15
CONECT      CAU    4 CAW  NBD  H16  H17
CONECT      NBD    3 CAU  CBO  H18
CONECT      CBO    3 NBD  OAG  CBT
CONECT      OAG    1 CBO
CONECT      CBT    4 CBO  OAL  CBY  H19
CONECT      OAL    2 CBT  H20
CONECT      CBY    4 CBT  CAB  CAC  CAZ
CONECT      CAB    4 CBY  H21  H22  H23
CONECT      CAC    4 CBY  H24  H25  H26
CONECT      CAZ    4 CBY  OBG  H27  H28
CONECT      OBG    2 CAZ  PCB
CONECT      PCB    4 OBG  OAP  OAJ  OBJ
CONECT      OAP    1 PCB
CONECT      OAJ    2 PCB  H29
CONECT      OBJ    2 PCB  PCA
CONECT      PCA    4 OBJ  OAO  OAI  O5'
CONECT      OAO    1 PCA
CONECT      OAI    2 PCA  H30
CONECT      O5'    2 PCA  C5'
CONECT      C5'    4 O5'  C4'  H31  H32
CONECT      C4'    4 C5'  O4'  C3'  H33
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H34
CONECT      O3'    2 C3'  PBZ
CONECT      PBZ    4 O3'  OAM  OAN  OAH
CONECT      OAM    1 PBZ
CONECT      OAN    2 PBZ  H35
CONECT      OAH    2 PBZ  H36
CONECT      C2'    4 C3'  O2'  C1'  H37
CONECT      O2'    2 C2'  H38
CONECT      C1'    4 O4'  C2'  N9   H39
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H40
CONECT      N6     3 C6   H41  H42
CONECT      H1     1 C8
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAQ
CONECT      H7     1 CAR
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 NBC
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 NBD
CONECT      H19    1 CBT
CONECT      H20    1 OAL
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 CAC
CONECT      H27    1 CAZ
CONECT      H28    1 CAZ
xxCONECT      H29    1 OAJ
xxCONECT      H30    1 OAI
CONECT      H31    1 C5'
CONECT      H32    1 C5'
CONECT      H33    1 C4'
CONECT      H34    1 C3'
xxCONECT      H35    1 OAN
xxCONECT      H36    1 OAH
CONECT      H37    1 C2'
CONECT      H38    1 O2'
CONECT      H39    1 C1'
CONECT      H40    1 C2
CONECT      H41    1 N6
CONECT      H42    1 N6
END   
HET    1GZ             94
HETNAM     1GZ methylthioacryloyl-CoA
FORMUL      1GZ    C25 H40 N7 O17 P3 S2

RESIDUE   1H1     22
CONECT      O2     1 C3
CONECT      C3     3 O2   O1   C4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H1   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   O3   C6   H8
CONECT      O3     2 C5   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     2 C6   N
CONECT      N      1 C7
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 O3
CONECT      H10    1 C6
CONECT      H11    1 C6
END   
HET    1H1             22
HETNAM     1H1 ethyl (3R)-4-cyano-3-hydroxybutanoate
FORMUL      1H1    C7 H11 N1 O3

RESIDUE   1H2     39
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C6   C8   O
CONECT      C8     3 C7   C3   H5
CONECT      C9     4 C5   C10  O1   H6
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C3     3 C4   C8   C2
CONECT      O1     2 C9   H9
CONECT      C15    3 C14  C10  H10
CONECT      O      2 C7   H11
CONECT      C2     3 C3   C16  C1
CONECT      C16    3 C2   C17  O2
CONECT      C17    4 C16  H12  H13  H14
CONECT      O2     2 C16  N
CONECT      N      2 O2   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 O1
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    1H2             39
HETNAM     1H2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)
HETNAM   2 1H2 methyl]phenol
FORMUL      1H2    C18 H17 N1 O3

RESIDUE   1H3     39
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C6   C8   O
CONECT      C8     3 C7   C3   H5
CONECT      C9     4 C5   C10  O1   H6
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C3     3 C4   C8   C2
CONECT      O1     2 C9   H9
CONECT      C15    3 C14  C10  H10
CONECT      O      2 C7   H11
CONECT      C2     3 C3   C16  C1
CONECT      C16    3 C2   C17  O2
CONECT      C17    4 C16  H12  H13  H14
CONECT      O2     2 C16  N
CONECT      N      2 O2   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 O1
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    1H3             39
HETNAM     1H3 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)
HETNAM   2 1H3 methyl]phenol
FORMUL      1H3    C18 H17 N1 O3

RESIDUE   1H4     65
CONECT      C14    4 C13  C15  H1   H2
CONECT      C11    3 C12  N04  H3
CONECT      C10    3 N03  N04  N05
CONECT      C12    3 C11  C13  C09
CONECT      C13    4 C14  C12  C15  H4
CONECT      C01    4 C02  C04  H5   H6
CONECT      C02    4 C01  C03  H7   H8
CONECT      C03    4 C02  C04  H9   H10
CONECT      C04    4 C01  C03  C05  H11
CONECT      C05    3 C04  O01  N01
CONECT      O01    1 C05
CONECT      N01    3 C05  C06  H12
CONECT      C06    4 N01  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  N02  H17  H18
CONECT      N02    3 C08  C09  H19
CONECT      C09    3 C12  N02  N03
CONECT      N03    2 C10  C09
CONECT      N04    2 C11  C10
CONECT      C15    4 C14  C13  H20  H21
CONECT      N05    3 C10  C16  H22
CONECT      C16    3 N05  C17  C21
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  N
CONECT      C19    3 C18  C20  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C16  C20  H26
CONECT      N      3 C18  C22  C
CONECT      C22    4 N    C23  H27  H31
CONECT      C23    4 C22  C24  H28  H32
CONECT      C24    4 C23  C    H29  H30
CONECT      C      3 N    C24  O
CONECT      O      1 C
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 N01
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 N02
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 N05
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C22
CONECT      H32    1 C23
END   
HET    1H4             65
HETNAM     1H4 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl
HETNAM   2 1H4 ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami
HETNAM   3 1H4 de
FORMUL      1H4    C25 H32 N6 O2

RESIDUE   1H5     42
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H3
CONECT      C8     4 C5   C9   C10  N14
CONECT      C9     4 C8   F28  H4   H5
CONECT      C10    4 C8   C11  F15  H6
CONECT      C11    4 C10  O12  H7   H8
CONECT      C13    3 N14  O12  N16
CONECT      N14    2 C8   C13
CONECT      C1     3 C2   C6   N17
CONECT      F7     1 C4
CONECT      O12    2 C11  C13
CONECT      F15    1 C10
CONECT      N16    3 C13  H9   H10
CONECT      N17    3 C1   C18  H11
CONECT      C18    3 N17  C19  O20
CONECT      C19    3 C18  N21  C25
CONECT      O20    1 C18
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  H12
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C19  C24  H14
CONECT      C26    2 C23  N27
CONECT      N27    1 C26
CONECT      F28    1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 N16
CONECT      H10    1 N16
CONECT      H11    1 N17
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
END   
HET    1H5             42
HETNAM     1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dih
HETNAM   2 1H5 ydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridin
HETNAM   3 1H5 e-2-carboxamide
FORMUL      1H5    C18 H14 F3 N5 O2

RESIDUE   1H6     42
CONECT      C13    3 O12  N14  N16
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   N17
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H3
CONECT      C10    4 C8   C11  F15  H4
CONECT      C9     4 C8   H5   H6   H7
CONECT      C8     4 C5   C10  C9   N14
CONECT      C11    4 C10  O12  H8   H9
CONECT      F7     1 C4
CONECT      O12    2 C13  C11
CONECT      N14    2 C13  C8
CONECT      F15    1 C10
CONECT      N16    3 C13  H10  H11
CONECT      N17    3 C1   C18  H12
CONECT      C18    3 N17  C19  O20
CONECT      C19    3 C18  N21  C25
CONECT      O20    1 C18
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  H13
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C19  C24  H15
CONECT      C26    2 C23  N27
CONECT      N27    1 C26
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N16
CONECT      H11    1 N16
CONECT      H12    1 N17
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
END   
HET    1H6             42
HETNAM     1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-
HETNAM   2 1H6 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb
HETNAM   3 1H6 oxamide
FORMUL      1H6    C18 H15 F2 N5 O2

RESIDUE   1H7     42
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C7   C3   N5
CONECT      C6     3 C1   N5   H2
CONECT      C7     3 C4   N8   O9
CONECT      C10    2 C1   N11
CONECT      C1     3 C2   C6   C10
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C4   C6
CONECT      N8     3 C7   C12  H4
CONECT      O9     1 C7
CONECT      N11    1 C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  F27
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H7
CONECT      C18    4 C16  C19  N23  C25
CONECT      C19    4 C18  H8   H9   H10
CONECT      C20    4 O21  C25  H11  H12
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  N23  N24
CONECT      N23    2 C18  C22
CONECT      N24    3 C22  H13  H14
CONECT      C25    4 C18  C20  F26  H15
CONECT      F26    1 C25
CONECT      F27    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 N8
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 N24
CONECT      H14    1 N24
CONECT      H15    1 C25
END   
HET    1H7             42
HETNAM     1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-
HETNAM   2 1H7 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb
HETNAM   3 1H7 oxamide
FORMUL      1H7    C18 H15 F2 N5 O2

RESIDUE   1H8     42
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C10    2 C1   N11
CONECT      C14    3 C16  C12  H4
CONECT      C15    3 C17  C13  H5
CONECT      C16    3 C14  C17  N9
CONECT      C17    3 C15  C16  H6
CONECT      C19    4 C12  C20  N21  C22
CONECT      C23    4 C22  O24  H7   H8
CONECT      C25    3 N21  O24  N26
CONECT      C7     3 C4   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C16  C7   H9
CONECT      N11    1 C10
CONECT      C12    3 C14  C19  C13
CONECT      C13    3 C15  C12  F18
CONECT      F18    1 C13
CONECT      C20    4 C19  H10  H11  H12
CONECT      N21    2 C19  C25
CONECT      C22    4 C19  C23  H13  H14
CONECT      O24    2 C23  C25
CONECT      N26    3 C25  H15  H16
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 N9
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 N26
CONECT      H16    1 N26
END   
HET    1H8             42
HETNAM     1H8 N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4
HETNAM   2 1H8 -yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
FORMUL      1H8    C18 H16 F1 N5 O2

RESIDUE   1H9     35
CONECT      CAV    3 CAU  CAI  H1
CONECT      CAU    3 CAV  CAQ  CAL
CONECT      CAQ    3 CAU  CAR  CAP
CONECT      CAR    3 CAQ  CAS  H2
CONECT      CAS    3 CAR  SAT  H3
CONECT      SAT    2 CAS  CAP
CONECT      CAP    3 CAQ  SAT  NAO
CONECT      NAO    3 CAP  CAM  H4
CONECT      CAM    3 NAO  OAN  CAL
CONECT      OAN    1 CAM
CONECT      CAL    3 CAU  CAM  CAK
CONECT      CAK    3 CAL  CAJ  H5
CONECT      CAJ    3 CAK  CAI  H6
CONECT      CAI    3 CAV  CAJ  OAH
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAF  H7   H8
CONECT      CAF    3 CAG  CAW  CAE
CONECT      CAW    3 CAF  CAB  H9
CONECT      CAB    3 CAW  BR1  CAC
CONECT      BR1    1 CAB
CONECT      CAC    3 CAB  CAD  H10
CONECT      CAD    3 CAC  CAE  H11
CONECT      CAE    3 CAF  CAD  H12
CONECT      H1     1 CAV
CONECT      H2     1 CAR
CONECT      H3     1 CAS
CONECT      H4     1 NAO
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAW
CONECT      H10    1 CAC
CONECT      H11    1 CAD
CONECT      H12    1 CAE
END   
HET    1H9             35
HETNAM     1H9 8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinol
HETNAM   2 1H9 in-5-one
FORMUL      1H9    C18 H12 Br1 N1 O2 S1

RESIDUE   1HA    103
CONECT      OAJ    2 CBT  H1
CONECT      CBT    3 OAJ  CBW  CBU
CONECT      CBW    3 CBT  CAV  CBV
CONECT      CAV    3 CBW  CAR  H2
CONECT      CAR    3 CAV  CAQ  H3
CONECT      CAQ    3 CAR  CAU  H4
CONECT      CAU    3 CAQ  CBV  H5
CONECT      CBV    3 CBW  CAU  CAW
CONECT      CAW    3 CBV  CAT  H6
CONECT      CAT    3 CAW  CBU  H7
CONECT      CBU    3 CBT  CAT  CBR
CONECT      CBR    3 CBU  OAF  SBO
CONECT      OAF    1 CBR
CONECT      SBO    2 CBR  CBA
CONECT      CBA    4 SBO  CAY  H8   H9
CONECT      CAY    4 CBA  NBH  H10  H11
CONECT      NBH    3 CAY  CBP  H12
CONECT      CBP    3 NBH  OAD  CBB
CONECT      OAD    1 CBP
CONECT      CBB    4 CBP  CAZ  H13  H14
CONECT      CAZ    4 CBB  NBI  H15  H16
CONECT      NBI    3 CAZ  CBQ  H17
CONECT      CBQ    3 NBI  OAE  CBZ
CONECT      OAE    1 CBQ
CONECT      CBZ    4 CBQ  OAK  CCF  H18
CONECT      OAK    2 CBZ  H19
CONECT      CCF    4 CBZ  CAA  CAB  CBD
CONECT      CAA    4 CCF  H20  H21  H22
CONECT      CAB    4 CCF  H23  H24  H25
CONECT      CBD    4 CCF  OBK  H26  H27
CONECT      OBK    2 CBD  PCI
CONECT      PCI    4 OBK  OAP  OAI  OBN
CONECT      OAP    2 PCI  H28
CONECT      OAI    1 PCI
CONECT      OBN    2 PCI  PCH
CONECT      PCH    4 OBN  OAO  OAH  O5'
CONECT      OAO    1 PCH
CONECT      OAH    2 PCH  H29
CONECT      O5'    2 PCH  C5'
CONECT      C5'    4 O5'  C4'  H30  H31
CONECT      C4'    4 C5'  O4'  C3'  H32
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H33
CONECT      O3'    2 C3'  PCG
CONECT      PCG    4 O3'  OAM  OAN  OAG
CONECT      OAM    1 PCG
CONECT      OAN    2 PCG  H34
CONECT      OAG    2 PCG  H35
CONECT      C2'    4 C3'  O2'  C1'  H36
CONECT      O2'    2 C2'  H37
CONECT      C1'    4 O4'  C2'  N9   H38
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H39
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H40
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H41  H42
CONECT      H1     1 OAJ
CONECT      H2     1 CAV
CONECT      H3     1 CAR
CONECT      H4     1 CAQ
CONECT      H5     1 CAU
CONECT      H6     1 CAW
CONECT      H7     1 CAT
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 CAY
CONECT      H11    1 CAY
CONECT      H12    1 NBH
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 NBI
CONECT      H18    1 CBZ
CONECT      H19    1 OAK
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CBD
CONECT      H27    1 CBD
xxCONECT      H28    1 OAP
xxCONECT      H29    1 OAH
CONECT      H30    1 C5'
CONECT      H31    1 C5'
CONECT      H32    1 C4'
CONECT      H33    1 C3'
xxCONECT      H34    1 OAN
xxCONECT      H35    1 OAG
CONECT      H36    1 C2'
CONECT      H37    1 O2'
CONECT      H38    1 C1'
CONECT      H39    1 C8
CONECT      H40    1 C2
CONECT      H41    1 N6
CONECT      H42    1 N6
END   
HET    1HA            103
HETNAM     1HA 1-hydroxy-2-naphthoyl-CoA
FORMUL      1HA    C32 H42 N7 O18 P3 S1

RESIDUE   1HB     27
CONECT      C      4 CA   O    H16  H17
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CD   CB   H1   H2
CONECT      N      3 CA   H3   H4
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CH1  CH2
CONECT      CH1    4 NE2  H6   H7   H8
CONECT      CH2    4 NE2  H9   H10  H11
CONECT      CA     4 C    N    CB   H12
CONECT      CB     4 CG   CA   H13  H14
CONECT      O      2 C    H15
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CH1
CONECT      H7     1 CH1
CONECT      H8     1 CH1
CONECT      H9     1 CH2
CONECT      H10    1 CH2
CONECT      H11    1 CH2
CONECT      H12    1 CA
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 O
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    1HB             27
HETSYN     1HB N,N-dimethyl-L-glutamine aldehyde, bound form
HETNAM     1HB (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide
FORMUL      1HB    C7 H16 N2 O2

RESIDUE   1HC     10
CONECT      C3     3 C2   H1   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   H4   H5
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 N
CONECT      H5     1 N
END   
HET    1HC             10
HETNAM     1HC prop-2-enamide
FORMUL      1HC    C3 H5 N1 O1

RESIDUE   1HD     21
CONECT      C      4 CA   O1   H12  H13
CONECT      CD     3 OE1  C1   N1
CONECT      N      3 CA   H1   H2
CONECT      OE1    1 CD
CONECT      CA     4 C    N    CB   H4
CONECT      CB     4 CA   N1   H5   H6
CONECT      C1     4 CD   H7   H8   H9
CONECT      N1     3 CD   CB   H10
CONECT      O1     2 C    H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N1
CONECT      H11    1 O1
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    1HD             21
HETNAM     1HD N-[(2S)-2-amino-3-hydroxypropyl]acetamide
FORMUL      1HD    C5 H12 N2 O2

RESIDUE   1HE     96
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NBC    3 CBN  CAT  H2
CONECT      CBN    3 NBC  OAF  CAW
CONECT      OAF    1 CBN
CONECT      CAW    4 CBN  CAU  H3   H4
CONECT      CAU    4 CAW  NBD  H5   H6
CONECT      NBD    3 CAU  CBO  H7
CONECT      CBO    3 NBD  OAG  CBT
CONECT      OAG    1 CBO
CONECT      CBT    4 CBO  OAL  CBY  H8
CONECT      OAL    2 CBT  H9
CONECT      CBY    4 CBT  CAB  CAC  CAZ
CONECT      CAB    4 CBY  H10  H11  H12
CONECT      CAC    4 CBY  H13  H14  H15
CONECT      CAZ    4 CBY  OBG  H16  H17
CONECT      OBG    2 CAZ  PCB
CONECT      PCB    4 OBG  OAP  OAJ  OBJ
CONECT      OAP    2 PCB  H18
CONECT      OAJ    1 PCB
CONECT      OBJ    2 PCB  PCA
CONECT      PCA    4 OBJ  OAO  OAI  O5'
CONECT      OAO    2 PCA  H19
CONECT      OAI    1 PCA
CONECT      O5'    2 PCA  C5'
CONECT      C5'    4 O5'  C4'  H20  H21
CONECT      C4'    4 C5'  O4'  C3'  H22
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H23
CONECT      O3'    2 C3'  PBZ
CONECT      PBZ    4 O3'  OAM  OAN  OAH
CONECT      OAM    2 PBZ  H24
CONECT      OAN    1 PBZ
CONECT      OAH    2 PBZ  H25
CONECT      C2'    4 C3'  O2'  C1'  H26
CONECT      O2'    2 C2'  H27
CONECT      C1'    4 O4'  C2'  N9   H28
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H29
CONECT      N6     3 C6   H30  H31
CONECT      CAA    4 SBK  H32  H33  H34
CONECT      SBK    2 CAA  CAQ
CONECT      CAQ    4 SBK  CAR  H35  H36
CONECT      CAR    4 CAQ  CBM  H37  H38
CONECT      CBM    3 CAR  OAE  SBL
CONECT      OAE    1 CBM
CONECT      SBL    2 CBM  CAV
CONECT      CAV    4 SBL  CAT  H39  H40
CONECT      CAT    4 NBC  CAV  H41  H42
CONECT      H1     1 C8
CONECT      H2     1 NBC
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 NBD
CONECT      H8     1 CBT
CONECT      H9     1 OAL
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
xxCONECT      H18    1 OAP
xxCONECT      H19    1 OAO
CONECT      H20    1 C5'
CONECT      H21    1 C5'
CONECT      H22    1 C4'
CONECT      H23    1 C3'
xxCONECT      H24    1 OAM
xxCONECT      H25    1 OAH
CONECT      H26    1 C2'
CONECT      H27    1 O2'
CONECT      H28    1 C1'
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H35    1 CAQ
CONECT      H36    1 CAQ
CONECT      H37    1 CAR
CONECT      H38    1 CAR
CONECT      H39    1 CAV
CONECT      H40    1 CAV
CONECT      H41    1 CAT
CONECT      H42    1 CAT
END   
HET    1HE             96
HETNAM     1HE 3-methylmercaptopropionate-CoA (MMPA-CoA)
FORMUL      1HE    C25 H42 N7 O17 P3 S2

RESIDUE   1HF     38
CONECT      C9     3 C10  S    C12
CONECT      C10    3 C9   C11  H9
CONECT      C13    3 O2   C14  H12
CONECT      C6     3 C5   N    C8
CONECT      C4     3 C3   C5   H4
CONECT      C3     3 C4   C2   S1
CONECT      N1     2 N    C7
CONECT      C2     3 C3   C1   H6
CONECT      C      3 C1   C5   N2
CONECT      C1     3 C2   C    H7
CONECT      C5     3 C6   C4   C
CONECT      N      2 C6   N1
CONECT      C7     3 N1   S    N3
CONECT      C8     3 C6   O    N2
CONECT      O      1 C8
CONECT      N2     3 C    C8   H1
CONECT      S      2 C9   C7
CONECT      C11    3 C10  O2   C15
CONECT      C12    3 C9   O1   N3
CONECT      O1     1 C12
CONECT      N3     3 C7   C12  H8
CONECT      O2     2 C13  C11
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C11  C14  H10
CONECT      S1     4 C3   O3   O4   O5
CONECT      O3     1 S1
CONECT      O4     2 S1   H2
CONECT      O5     1 S1
CONECT      H9     1 C10
CONECT      H12    1 C13
CONECT      H4     1 C4
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H1     1 N2
CONECT      H8     1 N3
CONECT      H11    1 C14
CONECT      H10    1 C15
CONECT      H2     1 O4
END   
HET    1HF             38
HETNAM     1HF (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-
HETNAM   2 1HF thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydr
HETNAM   3 1HF o-1H-indole-5-sulfonic acid
FORMUL      1HF    C16 H10 N4 O6 S2

RESIDUE   1HG     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   F31  H2
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4   H6   H7
CONECT      C15    4 C6   H8   H9   H10
CONECT      N16    3 C9   C17  H11
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H12
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C18  C23  H14
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N14
CONECT      H7     1 N14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N16
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    1HG             45
HETNAM     1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoro
HETNAM   2 1HG methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}
HETNAM   3 1HG -5-cyanopyridine-2-carboxamide
FORMUL      1HG    C19 H14 F5 N5 O2

RESIDUE   1HH     45
CONECT      C8     3 C9   C7   H1
CONECT      C3     4 C2   O4   C31  H2
CONECT      C5     3 O4   N6   N19
CONECT      C9     3 C8   C10  H3
CONECT      C11    3 C14  C7   H4
CONECT      C14    3 C11  C10  C1
CONECT      C7     3 C8   C11  N20
CONECT      C2     4 C3   C1   F18  H5
CONECT      C21    3 C22  N20  O23
CONECT      C22    3 C21  C24  N28
CONECT      C12    4 C1   H6   H7   H8
CONECT      C10    3 C9   C14  F13
CONECT      C1     4 C14  C2   C12  N6
CONECT      O4     2 C3   C5
CONECT      N6     2 C5   C1
CONECT      F13    1 C10
CONECT      F15    1 C31
CONECT      F16    1 C31
CONECT      F17    1 C31
CONECT      F18    1 C2
CONECT      N19    3 C5   H9   H10
CONECT      N20    3 C7   C21  H11
CONECT      O23    1 C21
CONECT      C24    3 C22  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  N28  H14
CONECT      N28    2 C22  C27
CONECT      C29    2 C26  N30
CONECT      N30    1 C29
CONECT      C31    4 C3   F15  F16  F17
CONECT      H1     1 C8
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N19
CONECT      H10    1 N19
CONECT      H11    1 N20
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C27
END   
HET    1HH             45
HETNAM     1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoro
HETNAM   2 1HH methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}
HETNAM   3 1HH -5-cyanopyridine-2-carboxamide
FORMUL      1HH    C19 H14 F5 N5 O2

RESIDUE   1HJ     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   H2   H3
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4   H7   H8
CONECT      C15    4 C6   H9   H10  H11
CONECT      N16    3 C9   C17  H12
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H13
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C18  C23  H15
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 N14
CONECT      H8     1 N14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    1HJ             45
HETNAM     1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-
HETNAM   2 1HJ dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri
HETNAM   3 1HJ dine-2-carboxamide
FORMUL      1HJ    C19 H15 F4 N5 O2

RESIDUE   1HK     41
CONECT      O1     2 C1   H2
CONECT      C1     3 O1   C18  C2
CONECT      C18    3 C1   O2   C17
CONECT      O2     2 C18  C19
CONECT      C19    4 O2  H192 H191 H193
CONECT      C17    3 C18  C4   H13
CONECT      C4     3 C17  C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H3
CONECT      C5     4 C4   C6   H5   H14
CONECT      C6     4 C5   C7   H6   H15
CONECT      C7     3 C6   C9   N1
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C8   C15
CONECT      C8     3 C9   C16  N2
CONECT      N2     2 C8   N1
CONECT      N1     3 C7   N2   H1
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C11  C13  H9
CONECT      H2     1 O1
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H193    1 C19
CONECT      H13    1 C17
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H5     1 C5
CONECT      H14    1 C5
CONECT      H6     1 C6
CONECT      H15    1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H1     1 N1
CONECT      H12    1 C15
CONECT      H11    1 C14
CONECT      H10    1 C13
CONECT      H9     1 C12
END   
HET    1HK             41
HETNAM     1HK 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-met
HETNAM   2 1HK hoxyphenol
FORMUL      1HK    C19 H18 N2 O2

RESIDUE   1HL     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   H2   H3
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4   H7   H8
CONECT      C15    4 C6   H9   H10  H11
CONECT      N16    3 C9   C17  H12
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H13
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C18  C23  H15
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 N14
CONECT      H8     1 N14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    1HL             45
HETNAM     1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-
HETNAM   2 1HL dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri
HETNAM   3 1HL dine-2-carboxamide
FORMUL      1HL    C19 H15 F4 N5 O2

RESIDUE   1HM     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   H2   H3
CONECT      C4     3 O3   N5   N14
CONECT      C6     4 C2   C15  N5   C7
CONECT      C12    3 C7   C11  F13
CONECT      C15    4 C6   F31  H4   H5
CONECT      C17    3 C18  N16  O19
CONECT      C18    3 C17  N20  C24
CONECT      O3     2 C1   C4
CONECT      N5     2 C4   C6
CONECT      C7     3 C6   C12  C8
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C12  C10  H8
CONECT      F13    1 C12
CONECT      N14    3 C4   H9   H10
CONECT      N16    3 C17  C9   H11
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H12
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C18  C23  H14
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N14
CONECT      H10    1 N14
CONECT      H11    1 N16
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    1HM             45
HETNAM     1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluorometh
HETNAM   2 1HM yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-c
HETNAM   3 1HM yanopyridine-2-carboxamide
FORMUL      1HM    C19 H14 F5 N5 O2

RESIDUE   1HN     22
CONECT      C1     3 O1   C2   C8A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C9
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C9   HO3
CONECT      C4     3 C3   C4A  H4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C9     3 C2   O2   O3
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 C1   C8   C4A
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    1HN             22
HETNAM     1HN 1-hydroxynaphthalene-2-carboxylic acid
FORMUL      1HN    C11 H8 O3

RESIDUE   1HO     42
CONECT      C27    3 C26  C21  H1
CONECT      C28    2 C25  N29
CONECT      C26    3 C27  C25  H2
CONECT      O22    1 C20
CONECT      C20    3 O22  N19  C21
CONECT      N19    3 C20  C14  H3
CONECT      C15    3 C16  C14  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C8   F18
CONECT      C1     3 N2   O6   N7
CONECT      C3     4 C8   C4   C9   N2
CONECT      C8     3 C17  C3   C13
CONECT      C4     4 C3   C5   F11  F12
CONECT      C5     4 C4   O6   H6   H7
CONECT      C9     4 C3   F10  H8   H9
CONECT      N2     2 C1   C3
CONECT      O6     2 C1   C5
CONECT      N7     3 C1   H10  H11
CONECT      F10    1 C9
CONECT      F11    1 C4
CONECT      F12    1 C4
CONECT      C13    3 C8   C14  H12
CONECT      C14    3 N19  C15  C13
CONECT      F18    1 C17
CONECT      C21    3 C27  C20  N23
CONECT      N23    2 C21  C24
CONECT      C24    3 N23  C25  H13
CONECT      C25    3 C28  C26  C24
CONECT      N29    1 C28
CONECT      H1     1 C27
CONECT      H2     1 C26
CONECT      H3     1 N19
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 N7
CONECT      H11    1 N7
CONECT      H12    1 C13
CONECT      H13    1 C24
END   
HET    1HO             42
HETNAM     1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-di
HETNAM   2 1HO hydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridi
HETNAM   3 1HO ne-2-carboxamide
FORMUL      1HO    C18 H13 F4 N5 O2

RESIDUE   1HP     30
CONECT      CAI    3 CAQ  CAO  HAI
CONECT      CAQ    3 CAI  NAR  CAP
CONECT      NAR    3 CAQ  CAA  CAM
CONECT      CAA    4 NAR HAA1 HAA2 HAA3
CONECT      CAM    3 NAR  NAB  NAK
CONECT      NAB    3 CAM HAB1 HAB2
CONECT      NAK    2 CAM  CAP
CONECT      CAP    3 CAQ  NAK  NAJ
CONECT      NAJ    2 CAP  CAH
CONECT      CAH    3 NAJ  CAO  HAH
CONECT      CAO    3 CAI  CAH  CAN
CONECT      CAN    3 CAO  CAF  CAG
CONECT      CAF    3 CAN  CAD  HAF
CONECT      CAD    3 CAF  CAL  HAD
CONECT      CAL    3 CAD  OAC  CAE
CONECT      OAC    2 CAL HOAC
CONECT      CAE    3 CAL  CAG  HAE
CONECT      CAG    3 CAN  CAE  HAG
CONECT      HAI    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    1HP             30
HETNAM     1HP 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pheno
HETNAM   2 1HP l
FORMUL      1HP    C13 H12 N4 O1

RESIDUE   1HQ     42
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   H3
CONECT      N9     3 C7   C12  H4
CONECT      C15    3 C14  C16  F18
CONECT      C1     3 C2   C6   C10
CONECT      C7     3 C4   N9   O8
CONECT      O8     1 C7
CONECT      C10    2 C1   N11
CONECT      N11    1 C10
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C12  C16  H7
CONECT      F18    1 C15
CONECT      C19    4 C16  C20  N24  C25
CONECT      C20    4 C19  C21  H8   H9
CONECT      C21    4 C20  O22  H10  H11
CONECT      O22    2 C21  C23
CONECT      C23    3 O22  N24  N28
CONECT      N24    2 C19  C23
CONECT      C25    4 C19  F26  F27  H12
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      N28    3 C23  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N9
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 N28
CONECT      H14    1 N28
END   
HET    1HQ             42
HETNAM     1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,
HETNAM   2 1HQ 3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carbox
HETNAM   3 1HQ amide
FORMUL      1HQ    C18 H14 F3 N5 O2

RESIDUE   1HR     24
CONECT      OAA    2 CAJ  H1
CONECT      CAJ    3 OAA  OAC  CAO
CONECT      OAC    1 CAJ
CONECT      CAO    4 CAJ  CAI  CAP  H2
CONECT      CAI    4 CAO  CAP  H3   H4
CONECT      CAP    4 CAO  CAI  CAK  H5
CONECT      CAK    3 CAP  OAB  CAN
CONECT      OAB    1 CAK
CONECT      CAN    3 CAK  CAH  CAG
CONECT      CAH    3 CAN  CAM  H6
CONECT      CAM    3 CAH  CL2  CAL
CONECT      CL2    1 CAM
CONECT      CAL    3 CAM  CLA  CAF
CONECT      CLA    1 CAL
CONECT      CAF    3 CAL  CAG  H7
CONECT      CAG    3 CAN  CAF  H8
CONECT      H1     1 OAA
CONECT      H2     1 CAO
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAP
CONECT      H6     1 CAH
CONECT      H7     1 CAF
CONECT      H8     1 CAG
END   
HET    1HR             24
HETNAM     1HR (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic a
HETNAM   2 1HR cid
FORMUL      1HR    C11 H8 Cl2 O3

RESIDUE   1HS     23
CONECT      CAK    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAK  OAC  CAI  H4
CONECT      OAC    2 CAJ  H5
CONECT      CAI    4 CAJ  SAH  H6   H7
CONECT      SAH    2 CAI  CAG
CONECT      CAG    4 SAH  CAF  H8   H9
CONECT      CAF    4 CAG  SAE  H10  H11
CONECT      SAE    4 CAF  OAD  OAL  OAB
CONECT      OAD    1 SAE
CONECT      OAL    1 SAE
CONECT      OAB    2 SAE  H12
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAJ
CONECT      H5     1 OAC
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 OAB
END   
HET    1HS             23
HETNAM     1HS 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
FORMUL      1HS    C5 H12 O4 S2

RESIDUE   1HT    107
CONECT      CAB    4 CAR  H1   H2   H3
CONECT      CAR    4 CAB  CAU  H4   H5
CONECT      CAU    4 CAR  CAV  H6   H63
CONECT      CAV    4 CAU  CAW  H7   H64
CONECT      CAW    4 CAV  CAX  H8   H9
CONECT      CAX    4 CAW  CBA  H10  H11
CONECT      CBA    4 CAX  CBL  H12  H13
CONECT      CBL    3 CBA  OAL  OBD
CONECT      OAL    1 CBL
CONECT      OBD    2 CBL  CBT
CONECT      CBT    4 OBD  CBV  CBS  H14
CONECT      CBV    4 CBT  CBX  CBQ  H15
CONECT      CBX    4 CBV  OBG  CAI  CBB
CONECT      OBG    2 CBX  CBI
CONECT      CBI    3 OBG  OAJ  CAE
CONECT      OAJ    1 CBI
CONECT      CAE    4 CBI  H16  H17  H18
CONECT      CAI    4 CBX  H19  H20  H21
CONECT      CBB    4 CBX  CBR  H22  H23
CONECT      CBR    4 CBB  OBC  CBY  H24
CONECT      OBC    2 CBR  CBK
CONECT      CBK    3 OBC  OAK  CAY
CONECT      OAK    1 CBK
CONECT      CAY    4 CBK  CAS  H27  H28
CONECT      CAS    4 CAY  CAC  H29  H30
CONECT      CAC    4 CAS  H31  H32  H33
CONECT      CBY    4 CBR  OBH  CBW  CBU
CONECT      OBH    2 CBY  CBM
CONECT      CBM    3 OBH  OAM  CAZ
CONECT      OAM    1 CBM
CONECT      CAZ    4 CBM  CAT  H36  H25
CONECT      CAT    4 CAZ  CAD  H37  H26
CONECT      CAD    4 CAT  H38  H39  H40
CONECT      CBW    4 CBY  CAH  OAP  CBP
CONECT      CAH    4 CBW  H41  H42  H43
CONECT      OAP    2 CBW  H44
CONECT      CBP    3 CBW  OAO  OBF
CONECT      OAO    1 CBP
CONECT      OBF    2 CBP  CBU
CONECT      CBU    4 CBY  OBF  CBQ  H47
CONECT      CBQ    3 CBV  CBU  CBN
CONECT      CBN    3 CBQ  CAG  CBS
CONECT      CAG    4 CBN  H50  H51  H52
CONECT      CBS    4 CBT  CBN  OBE  H53
CONECT      OBE    2 CBS  CBO
CONECT      CBO    3 OBE  OAN  CBJ
CONECT      OAN    1 CBO
CONECT      CBJ    3 CBO  CAF  CAQ
CONECT      CAF    4 CBJ  H55  H56  H57
CONECT      CAQ    3 CBJ  CAA  H58
CONECT      CAA    4 CAQ  H60  H61  H62
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAU
CONECT      H7     1 CAV
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CBT
CONECT      H15    1 CBV
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAE
CONECT      H19    1 CAI
CONECT      H20    1 CAI
CONECT      H21    1 CAI
CONECT      H22    1 CBB
CONECT      H23    1 CBB
CONECT      H24    1 CBR
CONECT      H27    1 CAY
CONECT      H28    1 CAY
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAC
CONECT      H32    1 CAC
CONECT      H33    1 CAC
CONECT      H36    1 CAZ
CONECT      H37    1 CAT
CONECT      H38    1 CAD
CONECT      H39    1 CAD
CONECT      H40    1 CAD
CONECT      H41    1 CAH
CONECT      H42    1 CAH
CONECT      H43    1 CAH
CONECT      H44    1 OAP
CONECT      H47    1 CBU
CONECT      H50    1 CAG
CONECT      H51    1 CAG
CONECT      H52    1 CAG
CONECT      H53    1 CBS
CONECT      H55    1 CAF
CONECT      H56    1 CAF
CONECT      H57    1 CAF
CONECT      H58    1 CAQ
CONECT      H60    1 CAA
CONECT      H61    1 CAA
CONECT      H62    1 CAA
CONECT      H63    1 CAU
CONECT      H64    1 CAV
CONECT      H25    1 CAZ
CONECT      H26    1 CAT
END   
HET    1HT            107
HETNAM     1HT (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(but
HETNAM   2 1HT anoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbu
HETNAM   3 1HT t-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroaz
HETNAM   4 1HT uleno[4,5-b]furan-7-yl octanoate
FORMUL      1HT    C38 H56 O13

RESIDUE   1HU     27
CONECT      CAA    4 NAI  H1   H2   H3
CONECT      NAI    3 CAA  CAG  H4
CONECT      CAG    4 NAI  CAH  H6   H7
CONECT      CAH    4 CAG  CAK  H8   H9
CONECT      CAK    3 CAH  CAM  CAF
CONECT      CAM    3 CAK  CAE  CAL
CONECT      CAE    3 CAM  CAC  H10
CONECT      CAC    3 CAE  CAB  H11
CONECT      CAB    3 CAC  CAD  H12
CONECT      CAD    3 CAB  CAL  H13
CONECT      CAL    3 CAM  CAD  NAJ
CONECT      NAJ    3 CAL  CAF  H14
CONECT      CAF    3 CAK  NAJ  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAI
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAE
CONECT      H11    1 CAC
CONECT      H12    1 CAB
CONECT      H13    1 CAD
CONECT      H14    1 NAJ
CONECT      H15    1 CAF
END   
HET    1HU             27
HETNAM     1HU 2-(1H-indol-3-yl)-N-methylethanamine
FORMUL      1HU    C11 H14 N2

RESIDUE   1HV     57
CONECT      C11    3 C8   C9   H1
CONECT      C12    3 C7   C10  H2
CONECT      C13    3 C16  C5   H3
CONECT      C14    3 C15  C16  C23
CONECT      C15    3 C14  C17  H4
CONECT      C16    3 C13  C14  H5
CONECT      C17    3 C15  C5   H6
CONECT      C18    3 C21  C6   H7
CONECT      C19    3 C20  C21  C26
CONECT      C20    3 C19  C22  H8
CONECT      C21    3 C18  C19  H9
CONECT      C22    3 C20  C6   H10
CONECT      C23    3 C14  N24  O25
CONECT      C26    3 C19  O27  N28
CONECT      C29    4 C30  N24  H11  H12
CONECT      C30    4 C29  C31  H13  H14
CONECT      N1     3 C31  H15  H16
CONECT      N2     2 N3   C4
CONECT      N3     3 N2   C6   C7
CONECT      C4     3 N2   C5   C8
CONECT      C5     3 C13  C17  C4
CONECT      C6     3 C18  C22  N3
CONECT      C7     3 C12  N3   C8
CONECT      C8     3 C11  C4   C7
CONECT      C9     3 C11  C10  H18
CONECT      C10    3 C12  C9   H19
CONECT      N24    3 C23  C29  H20
CONECT      O25    1 C23
CONECT      O27    1 C26
CONECT      N28    3 C26  C32  H21
CONECT      C31    4 C30  N1   H22  H23
CONECT      C32    4 N28  H24  H25  H26
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 N24
CONECT      H21    1 N28
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
END   
HET    1HV             57
HETNAM     1HV 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-
HETNAM   2 1HV yl)-N-methylbenzamide
FORMUL      1HV    C25 H25 N5 O2

RESIDUE   1HW     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O24
CONECT      C10    3 C3   C9   N13
CONECT      C11    4 C9   C14  N12  H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C2   C8   H6   H7
CONECT      C9     4 C10  C11  C8   H8
CONECT      F31    1 C28
CONECT      C28    4 F31  F29  F30  O27
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      O27    2 C28  C17
CONECT      C17    3 O27  C16  C18
CONECT      C16    3 C17  F26  C15
CONECT      F26    1 C16
CONECT      C15    3 C16  C14  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C14  H11
CONECT      C14    3 C11  C15  C19
CONECT      C8     4 C7   C9   H12  H13
CONECT      N12    3 C11  C20  N13
CONECT      C20    3 N12  O23  C21
CONECT      O23    1 C20
CONECT      C21    4 C20  O22  H14  H15
CONECT      O22    2 C21  H16
CONECT      N13    2 C10  N12
CONECT      O24    2 C5   C25
CONECT      C25    4 O24  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H4     1 C11
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 O22
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    1HW             49
HETNAM     1HW 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-m
HETNAM   2 1HW ethoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-h
HETNAM   3 1HW ydroxyethanone
FORMUL      1HW    C21 H18 F4 N2 O4

RESIDUE   1HX     34
CONECT      C4     3 C3   C5   C7
CONECT      C6     3 C1   C5   H1
CONECT      C1     3 C6   C2   H2
CONECT      C3     3 C4   C2   F20
CONECT      C2     3 C1   C3   H3
CONECT      C5     3 C4   C6   CL2
CONECT      C7     4 C4   C10  N8   H4
CONECT      C9     3 N8   O11  C12
CONECT      CL2    1 C5
CONECT      F20    1 C3
CONECT      C10    4 C7   H5   H6   H7
CONECT      N8     3 C7   C9   H8
CONECT      O11    1 C9
CONECT      C12    3 C9   C16  N13
CONECT      C16    3 C12  C15  H9
CONECT      C15    3 C16  C14  H10
CONECT      C14    3 C15  C18  N13
CONECT      C18    2 C14  N19
CONECT      N19    1 C18
CONECT      N13    3 C12  C14  C17
CONECT      C17    4 N13  H11  H12  H13
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 N8
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
END   
HET    1HX             34
HETNAM     1HX N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-met
HETNAM   2 1HX hyl-1H-pyrrole-2-carboxamide
FORMUL      1HX    C15 H13 Cl1 F1 N3 O1

RESIDUE   1HZ     54
CONECT      O1P    1 S
CONECT      S      4 O1P  O2P  C22  N5'
CONECT      O2P    1 S
CONECT      C22    4 S    C21  H1   H2
CONECT      C21    4 C22  C19  H3   H4
CONECT      C19    3 C21  C18  C14
CONECT      C18    3 C19  C17  H5
CONECT      C17    3 C18  C16  H6
CONECT      C16    3 C17  C15  H7
CONECT      C15    3 C16  O15  C14
CONECT      O15    2 C15  H8
CONECT      C14    3 C19  C15  O14
CONECT      O14    2 C14  H9
CONECT      N5'    3 S    C5'  H10
CONECT      C5'    4 N5'  C4'  H11  H12
CONECT      C4'    4 C5'  O4'  C3'  H13
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H14
CONECT      C2'    4 C1'  O2'  C3'  H15
CONECT      O2'    2 C2'  H16
CONECT      C3'    4 C4'  C2'  O3'  H17
CONECT      O3'    2 C3'  H18
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H19
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H20  H21
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 O15
CONECT      H9     1 O14
CONECT      H10    1 N5'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 C1'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C8
CONECT      H20    1 N6
CONECT      H21    1 N6
CONECT      H22    1 C2
END   
HET    1HZ             54
HETNAM     1HZ 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}am
HETNAM   2 1HZ ino)adenosine
FORMUL      1HZ    C18 H22 N6 O7 S1

RESIDUE   1I0     71
CONECT      C1     3 C2   C34  N26
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C24  N4
CONECT      C5     3 N4   N6   N15
CONECT      C7     4 C8   N6   H2   H3
CONECT      C8     4 C7   O9   H4   H5
CONECT      O9     2 C8   C10
CONECT      C11    4 C12  C10  H6   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C16    4 C17  N15  H10  H11
CONECT      C17    4 C16  C18  C23  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C18  C20  H15  H16
CONECT      C21    4 C20  H17  H18  H19
CONECT      C23    4 C17  C22  H20  H21
CONECT      C24    3 C3   N15  C25
CONECT      C27    3 C33  C25  C28
CONECT      C30    3 C31  N29  H22
CONECT      C31    3 C30  C33 CL32
CONECT      C33    3 C27  C31  H23
CONECT      C34    3 C1   N35  N39
CONECT      C37    3 O36  O38  N39
CONECT      N4     2 C3   C5
CONECT      N6     3 C5   C7   C14
CONECT      C10    4 O9   C11  C14  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 N6   C10  C13  H27
CONECT      N15    3 C5   C16  C24
CONECT      C20    4 C19  C21  C22  H28
CONECT      C22    4 C23  C20  H29  H30
CONECT      C25    3 C24  C27  N26
CONECT      N26    2 C1   C25
CONECT      C28    3 C27  N29  H31
CONECT      N29    2 C30  C28
CONECT     CL32    1 C31
CONECT      N35    2 C34  O36
CONECT      O36    2 C37  N35
CONECT      O38    1 C37
CONECT      N39    3 C34  C37  H32
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C30
CONECT      H23    1 C33
CONECT      H24    1 C10
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C20
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C28
CONECT      H32    1 N39
END   
HET    1I0             71
HETNAM     1I0 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclo
HETNAM   2 1I0 penta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcycl
HETNAM   3 1I0 ohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxa
HETNAM   4 1I0 diazol-5(4H)-one
FORMUL      1I0    C28 H32 Cl1 N7 O3

RESIDUE   1I1     39
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H1
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10  H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  N13  H5   H6
CONECT      C14    4 C15  C17  N13  H7
CONECT      C15    4 C14  O16  H8   H9
CONECT      C17    3 C14  N18  O23
CONECT      N01    3 C02  H10  H11
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      N13    3 C12  C14  H12
CONECT      N18    3 C17  P19  H14
CONECT      O16    2 C15  H15
CONECT      O20    1 P19
CONECT      O21    2 P19  H16
CONECT      O22    2 P19  H17
CONECT      O23    1 C17
CONECT      P19    4 N18  O20  O21  O22
CONECT      H1     1 C04
CONECT      H2     1 C09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N13
CONECT      H14    1 N18
CONECT      H15    1 O16
xxCONECT      H16    1 O21
xxCONECT      H17    1 O22
END   
HET    1I1             39
HETNAM     1I1 ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidi
HETNAM   2 1I1 c acid
FORMUL      1I1    C10 H16 N7 O5 P1

RESIDUE   1I2     68
CONECT      C02    3 C03  N24  O01
CONECT      C03    3 C02  C22  N04
CONECT      C06    3 C07  C13  N05
CONECT      C07    3 C06  C09  F08
CONECT      C09    3 C07  C10  H1
CONECT      C10    3 C09  C12  F11
CONECT      C12    3 C10  C13  H2
CONECT      C13    3 C06  C12  H3
CONECT      C14    3 C15  C22  N05
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C20  CL1
CONECT      C20    3 C18  C21  H6
CONECT      C21    3 C15  C20  H7
CONECT      C22    3 C03  C14  C23
CONECT      C23    4 C22  H8   H9   H10
CONECT      C25    4 C26  N24  H11  H12
CONECT      C26    4 C25  N27  H13  H14
CONECT      C28    4 C29  C31  N27  H15
CONECT      C29    4 C28  C30  C36  H16
CONECT      C30    4 C29  C33  H17  H18
CONECT      C31    4 C28  C32  C37  H19
CONECT      C32    4 C31  C33  H20  H21
CONECT      C33    4 C30  C32  C34  H22
CONECT      C34    4 C33  C35  H23  H24
CONECT      C35    4 C34  C36  C37  H25
CONECT      C36    4 C29  C35  H26  H27
CONECT      C37    4 C31  C35  H28  H29
CONECT      F08    1 C07
CONECT      F11    1 C10
CONECT      N04    2 C03  N05
CONECT      N05    3 C06  C14  N04
CONECT      N24    3 C02  C25  H30
CONECT      N27    3 C26  C28  H31
CONECT      O01    1 C02
CONECT      CL1    1 C18
CONECT      H1     1 C09
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 N24
CONECT      H31    1 N27
END   
HET    1I2             68
HETNAM     1I2 N-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phen
HETNAM   2 1I2 yl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide
FORMUL      1I2    C29 H31 Cl F2 N4 O

RESIDUE   1I3     67
CONECT      C1     3 C2   C31  N23
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C21  N4
CONECT      C5     3 C6   N4   N11
CONECT      C6     4 C5   C7   C8   H2
CONECT      C7     4 C6   H3   H4   H5
CONECT      C8     4 C6   O9   H6   H7
CONECT      O9     2 C8   C10
CONECT      C12    4 N11  C13  C14  H8
CONECT      C15    4 C16  C14  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  C19  H13
CONECT      C18    4 C17  H14  H15  H16
CONECT      C19    4 C17  C20  H17  H18
CONECT      C21    3 C3   N11  C22
CONECT      C24    3 C30  C22  C25
CONECT      C27    3 N26  C28  H19
CONECT      C30    3 C24  C28  H20
CONECT      C31    3 C1   N32  N36
CONECT      C34    3 O33  O35  N36
CONECT      N4     2 C3   C5
CONECT      C10    4 O9   H21  H22  H23
CONECT      N11    3 C5   C12  C21
CONECT      C13    4 C12  H24  H25  H26
CONECT      C14    4 C12  C15  C20  H27
CONECT      C20    4 C19  C14  H28  H29
CONECT      C22    3 C21  C24  N23
CONECT      N23    2 C1   C22
CONECT      C25    3 C24  N26  H30
CONECT      N26    2 C27  C25
CONECT      C28    3 C27  C30 CL29
CONECT     CL29    1 C28
CONECT      N32    2 C31  O33
CONECT      O33    2 C34  N32
CONECT      O35    1 C34
CONECT      N36    3 C31  C34  H31
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C27
CONECT      H20    1 C30
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C25
CONECT      H31    1 N36
END   
HET    1I3             67
HETNAM     1I3 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-y
HETNAM   2 1I3 l]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imid
HETNAM   3 1I3 azo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
FORMUL      1I3    C26 H31 Cl1 N6 O3

RESIDUE   1I4     43
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H1
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10  H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  C13  N14  H5
CONECT      C13    4 C12  H6   H7   H8
CONECT      C15    4 C16  N14  H9   H10
CONECT      C16    4 C15  P17  H11  H12
CONECT      C21    4 C22  N14  H13  H14
CONECT      C22    3 C21  O23  O24
CONECT      N01    3 C02  H15  H16
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      N14    3 C12  C15  C21
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H19
CONECT      O23    1 C22
CONECT      O24    2 C22  H20
CONECT      P17    4 C16  O18  O19  O20
CONECT      H1     1 C04
CONECT      H2     1 C09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N01
CONECT      H16    1 N01
xxCONECT      H18    1 O18
xxCONECT      H19    1 O20
CONECT      H20    1 O24
END   
HET    1I4             43
HETNAM     1I4 (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosp
HETNAM   2 1I4 honoethyl)glycine
FORMUL      1I4    C12 H19 N6 O5 P1

RESIDUE   1I6     60
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C5   O2   O4
CONECT      C5     3 C3   C7   O6
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C10  O9
CONECT      C10    4 C8   C11  C19  C32
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C17  CL1
CONECT      C17    3 C15  C18  H9
CONECT      C18    3 C12  C17  H10
CONECT      C19    4 C10  C20  H11  H12
CONECT      C20    4 C19  N21  H13  H14
CONECT      C22    4 C23  N21  H15  H16
CONECT      C23    3 C22  C24  C30
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C28  O26
CONECT      C27    4 O26  H18  H19  H20
CONECT      C28    3 C25  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C23  C29  H23
CONECT      C31    4 C32  N21  H24  H25
CONECT      C32    4 C10  C31  H26  H27
CONECT      N21    3 C20  C22  C31
CONECT      O2     2 C1   C3
CONECT      O4     1 C3
CONECT      O6     2 C5   H29
CONECT      O9     1 C8
CONECT      O26    2 C25  C27
CONECT      CL1    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H29    1 O6
END   
HET    1I6             60
HETNAM     1I6 methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)pip
HETNAM   2 1I6 eridin-4-yl)-2-hydroxy-4-oxobut-2-enoate
FORMUL      1I6    C25 H28 Cl1 N1 O5

RESIDUE   1I7    106
CONECT      N12    3 C29  C31 H121
CONECT      C20    4 C21  C30  N10 H201
CONECT      C21    4 C20  C24 H212 H211
CONECT      C22    4 C23  C27  N11 H221
CONECT      C24    3 C21  C26  C31
CONECT      C26    3 C24  C29  C34
CONECT      C28    3 C25  C32  C36
CONECT      C23    4 C22  C25 H231 H232
CONECT      C25    3 C28  C23  C33
CONECT      C27    3 C22  N10  O02
CONECT      C29    3 N12  C26  C35
CONECT      C30    3 C20  N14  O04
CONECT      C31    3 N12  C24 H311
CONECT      C32    3 C28  C38  N13
CONECT      C33    3 C25  N13 H331
CONECT      C34    3 C26  C37  O03
CONECT      C35    3 C29  C41 H351
CONECT      C36    3 C28  C42 H361
CONECT      C37    3 C34  C41 H371
CONECT      C38    3 C32  C43 H381
CONECT      C39    3 C44  N11  O05
CONECT      C40    4 C46  N14 H402 H401
CONECT      C41    3 C35  C37 H411
CONECT      C42    3 C36  C43 H421
CONECT      C43    3 C38  C42 H431
CONECT      C44    3 C39  C50  N16
CONECT      C45    4 C47  C51  N15 H451
CONECT      C46    3 C40  N15  O06
CONECT      C47    4 C45  C53 H472 H471
CONECT      C48    4 C49  C54  N17 H481
CONECT      C49    3 C48  N16  S01
CONECT      C50    3 C44  S01 H501
CONECT      C51    3 C45  N18  O07
CONECT      C52    4 O03 H523 H522 H521
CONECT      C53    4 C47 H532 H533 H531
CONECT      C54    4 C48 H543 H542 H541
CONECT      C55    4 C56  N19 H552 H551
CONECT      C56    3 C55  N17  O08
CONECT      C57    3 C58  C60  N18
CONECT      C58    3 C57  N19  O09
CONECT      C59    4 N19 H592 H593 H591
CONECT      C60    3 C57 H602  H2
CONECT      N10    3 C20  C27 H101
CONECT      N11    3 C22  C39 H111
CONECT      N13    3 C32  C33 H131
CONECT      N14    3 C30  C40 H141
CONECT      N15    3 C45  C46 H151
CONECT      N16    2 C44  C49
CONECT      N17    3 C48  C56 H171
CONECT      N18    3 C51  C57 H181
CONECT      N19    3 C55  C58  C59
CONECT      O02    1 C27
CONECT      O03    2 C34  C52
CONECT      O04    1 C30
CONECT      O05    1 C39
CONECT      O06    1 C46
CONECT      O07    1 C51
CONECT      O08    1 C56
CONECT      O09    1 C58
CONECT      S01    2 C49  C50
CONECT     H121    1 N12
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H451    1 C45
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H501    1 C50
CONECT     H523    1 C52
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H531    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H591    1 C59
CONECT     H602    1 C60
CONECT      H2     1 C60
CONECT     H101    1 N10
CONECT     H111    1 N11
CONECT     H131    1 N13
CONECT     H141    1 N14
CONECT     H151    1 N15
CONECT     H171    1 N17
CONECT     H181    1 N18
END   
HET    1I7            106
HETSYN     1I7 (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-
HETSYN   2 1I7 methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methyli
HETSYN   3 1I7 dene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]
HETSYN   4 1I7 hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
HETNAM     1I7 Argyrin B
FORMUL      1I7    C41 H46 N10 O8 S1

RESIDUE   1I8     83
CONECT      C10    4 C13  C11  C12  C16
CONECT      C13    4 C10  C18  H1   H2
CONECT      C15    4 C20  C11  H3   H4
CONECT      C17    4 C12  N04  H5   H6
CONECT      C20    4 C15  C21  H7   H8
CONECT      C21    4 C20  C19  H9   H10
CONECT      C22    3 C23  N04  O02
CONECT      C24    3 N05  N08  H11
CONECT      C26    3 N06  N08  H12
CONECT      C28    3 C29  N07  O03
CONECT      C11    4 C10  C15  C14  H13
CONECT      C12    4 C10  C17  H14  H15
CONECT      C14    4 C11  C19  H16  H17
CONECT      C16    4 C10  N05  H18  H19
CONECT      C18    4 C13  N04  H20  H21
CONECT      C19    4 C21  C14  H22  H23
CONECT      C23    4 C22  C25  N07  H24
CONECT      C25    4 C23  C27  H25  H26
CONECT      C27    3 C25  C31  C32
CONECT      C29    4 C28  C30  N09  H27
CONECT      C30    4 C29  C33  H28  H29
CONECT      C31    3 C27  C36  H30
CONECT      C32    3 C27  C37  H31
CONECT      C33    3 C30  C35  C38
CONECT      C34    4 C35  N09  H32  H33
CONECT      C35    3 C33  C34  C39
CONECT      C36    3 C31  C40  H34
CONECT      C37    3 C32  C40  H35
CONECT      C38    3 C33  C41  H36
CONECT      C39    3 C35  C42  H37
CONECT      C40    3 C36  C37  CL1
CONECT      C41    3 C38  C42  H38
CONECT      C42    3 C39  C41  H39
CONECT      N04    3 C17  C22  C18
CONECT      N05    3 C24  C16  N06
CONECT      N06    2 C26  N05
CONECT      N07    3 C28  C23  H40
CONECT      N08    2 C24  C26
CONECT      N09    3 C29  C34  H41
CONECT      O02    1 C22
CONECT      O03    1 C28
CONECT      CL1    1 C40
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C39
CONECT      H38    1 C41
CONECT      H39    1 C42
CONECT      H40    1 N07
CONECT      H41    1 N09
END   
HET    1I8             83
HETNAM     1I8 (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,
HETNAM   2 1I8 4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-pr
HETNAM   3 1I8 opan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
FORMUL      1I8    C33 H41 Cl1 N6 O2

RESIDUE   1I9     71
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C7   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   C8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C2   C6   H12  H13
CONECT      C8     4 C5   C10  N11  H14
CONECT      C12    3 C17  N11  C13
CONECT      C15    3 C16  N14  C28
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  N18
CONECT      C19    3 N11  N18  C20
CONECT      C23    4 C24  O22  H16  H17
CONECT      C24    4 C23  H18  H19  H20
CONECT      C27    4 C25  C26  H21  H22
CONECT      C30    3 N29  O31  O32
CONECT      C34    3 C35  C40  C13
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C35  C38 CL37
CONECT      C38    3 C36  N39  H24
CONECT      C40    3 C34  N39  H25
CONECT      C10    4 C8   H26  H27  H28
CONECT      N11    3 C8   C12  C19
CONECT      C13    3 C12  C34  N14
CONECT      N14    2 C15  C13
CONECT      N18    2 C17  C19
CONECT      C20    4 C19  O22  C25  H29
CONECT      O22    2 C23  C20
CONECT      C25    4 C27  C20  C26  H30
CONECT      C26    4 C27  C25  H31  H32
CONECT      C28    3 C15  N29  N33
CONECT      N29    3 C30  C28  H33
CONECT      O31    1 C30
CONECT      O32    2 C30  N33
CONECT      N33    2 C28  O32
CONECT     CL37    1 C36
CONECT      N39    2 C38  C40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C16
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C38
CONECT      H25    1 C40
CONECT      H26    1 C10
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C20
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 N29
END   
HET    1I9             71
HETNAM     1I9 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)m
HETNAM   2 1I9 ethyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-
HETNAM   3 1I9 imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
FORMUL      1I9    C28 H33 Cl1 N6 O3

RESIDUE   1IA     37
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H1
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10  H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  N13  H5   H6
CONECT      C14    4 C15  C20  N13  H7
CONECT      C15    4 C14  P16  H8   H9
CONECT      C20    3 C14  O21  O22
CONECT      N01    3 C02  H10  H11
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      N13    3 C12  C14  H12
CONECT      O17    1 P16
CONECT      O18    2 P16  H14
CONECT      O19    2 P16  H15
CONECT      O21    1 C20
CONECT      O22    2 C20  H16
CONECT      P16    4 C15  O17  O18  O19
CONECT      H1     1 C04
CONECT      H2     1 C09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N13
xxCONECT      H14    1 O18
xxCONECT      H15    1 O19
CONECT      H16    1 O22
END   
HET    1IA             37
HETNAM     1IA (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono
HETNAM   2 1IA -propanoic acid
FORMUL      1IA    C10 H15 N6 O5 P1

RESIDUE   1IB     47
CONECT      CAN    4 CAQ  NAD  H1   H2
CONECT      CAQ    4 CAN  CAR  H3   H4
CONECT      CAR    4 CAQ  CAO  H5   H6
CONECT      CAO    4 CAR  NAD  H7   H8
CONECT      NAD    3 CAN  CAO  CAP
CONECT      CAP    4 NAD  CAS  H10  H11
CONECT      CAS    3 CAP  CAT  CAU
CONECT      CAT    3 CAS  FAB  CAL
CONECT      FAB    1 CAT
CONECT      CAL    3 CAT  CAJ  H12
CONECT      CAU    3 CAS  CAM  H13
CONECT      CAM    3 CAU  CAJ  H14
CONECT      CAJ    3 CAL  CAM  CAF
CONECT      CAF    4 CAJ  CAI  FAA  CAH
CONECT      CAI    4 CAF  CAG  H15  H16
CONECT      FAA    1 CAF
CONECT      CAH    4 CAF  CAG  H17  H18
CONECT      CAG    4 CAI  CAH  CAK  H19
CONECT      CAK    3 CAG  OAC  NAE
CONECT      OAC    1 CAK
CONECT      NAE    3 CAK  CAV  H20
CONECT      CAV    4 NAE  CAW  H21  H22
CONECT      CAW    4 CAV  H23  H24  H25
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAL
CONECT      H13    1 CAU
CONECT      H14    1 CAM
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAG
CONECT      H20    1 NAE
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CAW
CONECT      H24    1 CAW
CONECT      H25    1 CAW
END   
HET    1IB             47
HETNAM     1IB N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylme
HETNAM   2 1IB thyl)phenyl]cyclobutane-1-carboxamide
FORMUL      1IB    C18 H24 F2 N2 O

RESIDUE   1IC     37
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   OG   H5   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OG     2 CB   C08
CONECT      C08    3 OG   C09  O16
CONECT      C09    4 C08  C10  H8   H9
CONECT      C10    4 C09  C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  H20  H21  H22
CONECT      O16    1 C08
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    1IC             37
HETNAM     1IC O-octanoyl-D-serine
FORMUL      1IC    C11 H21 N1 O4

RESIDUE   1IF     42
CONECT      C11    3 C16  N10  C12
CONECT      C13    3 C12  C14  H35
CONECT      C15    3 C16  C17  C14
CONECT      C16    3 C11  C15  H37
CONECT      C17    4 C15  F18  F19  F20
CONECT      C21    2 C22  C7
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  N24  H38
CONECT      C25    3 C26  N24  N28
CONECT      C26    3 C25  C27  H39
CONECT      C27    3 C22  C26  H40
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H29
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   H31
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H32
CONECT      C7     2 C21  C5
CONECT      C8     3 C1   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C11  C8   H33
CONECT      C12    3 C11  C13  H34
CONECT      C14    3 C13  C15  H36
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      N24    2 C23  C25
CONECT      N28    3 C25  H42  H41
CONECT      H35    1 C13
CONECT      H37    1 C16
CONECT      H38    1 C23
CONECT      H39    1 C26
CONECT      H40    1 C27
CONECT      H29    1 C2
CONECT      H30    1 C3
CONECT      H31    1 C4
CONECT      H32    1 C6
CONECT      H33    1 N10
CONECT      H34    1 C12
CONECT      H36    1 C14
CONECT      H42    1 N28
CONECT      H41    1 N28
END   
HET    1IF             42
HETNAM     1IF 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)
HETNAM   2 1IF phenyl]benzamide
FORMUL      1IF    C21 H14 F3 N3 O

RESIDUE   1IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S1
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      S1     2 C9   C14
CONECT      C14    4 S1   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  N6  H171 H172
CONECT      N6     3 C17  C13  HN6
CONECT      C13    3 N6   C19  O1
CONECT      C19    4 C13 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      O1     1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN6    1 N6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    1IG             55
HETNAM     1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY
HETNAM   2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET
HETNAM   3 1IG AMIDE
FORMUL      1IG    C20 H26 N6 O2 S1

RESIDUE   1IH     37
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H1
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10  H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  N13  H5   H6
CONECT      C14    4 C15  C20  N13  H7
CONECT      C15    4 C14  P16  H8   H9
CONECT      C20    3 C14  O21  O22
CONECT      N01    3 C02  H10  H11
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      N13    3 C12  C14  H12
CONECT      O17    2 P16  H14
CONECT      O18    2 P16  H15
CONECT      O19    1 P16
CONECT      O21    1 C20
CONECT      O22    2 C20  H16
CONECT      P16    4 C15  O17  O18  O19
CONECT      H1     1 C04
CONECT      H2     1 C09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N13
xxCONECT      H14    1 O17
xxCONECT      H15    1 O18
CONECT      H16    1 O22
END   
HET    1IH             37
HETNAM     1IH (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phospho
HETNAM   2 1IH nopropanoic acid
FORMUL      1IH    C10 H15 N6 O5 P1

RESIDUE   1II     63
CONECT      C07    4 C08  C09  N05  H1
CONECT      C08    4 C07  C10  H2   H3
CONECT      C09    4 C07  C11  H4   H5
CONECT      C10    4 C08  N04  H6   H7
CONECT      C11    4 C09  N04  H8   H9
CONECT      C12    4 C13  N04  H10  H11
CONECT      C13    4 C12  C15  H12  H13
CONECT      C14    3 C18  C19  N05
CONECT      C15    4 C13  C17  H14  H15
CONECT      C16    3 N05  N06  O03
CONECT      C17    4 C15  C20  C21  H16
CONECT      C18    3 C14  C22  N06
CONECT      C19    3 C14  C23  H17
CONECT      C20    3 C17  C25  C27
CONECT      C21    3 C17  C26  C28
CONECT      C22    3 C18  C24  H18
CONECT      C23    3 C19  C24  H19
CONECT      C24    3 C22  C23  H20
CONECT      C25    3 C20  C29  H21
CONECT      C26    3 C21  C30  H22
CONECT      C27    3 C20  C31  H23
CONECT      C28    3 C21  C32  H24
CONECT      C29    3 C25  C33  H25
CONECT      C30    3 C26  C34  H26
CONECT      C31    3 C27  C33  H27
CONECT      C32    3 C28  C34  H28
CONECT      C33    3 C29  C31  F01
CONECT      C34    3 C30  C32  F02
CONECT      F01    1 C33
CONECT      F02    1 C34
CONECT      N04    3 C10  C11  C12
CONECT      N05    3 C07  C14  C16
CONECT      N06    3 C16  C18  H30
CONECT      O03    1 C16
CONECT      H1     1 C07
CONECT      H2     1 C08
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H30    1 N06
END   
HET    1II             63
HETNAM     1II 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H
HETNAM   2 1II }-benzimidazol-2-one
FORMUL      1II    C28 H29 F2 N3 O1

RESIDUE   1IJ     47
CONECT      C13    3 C21  C28  O11
CONECT      C18    3 N5   C9   H33
CONECT      C19    3 N4   C9   H34
CONECT      C21    3 C13  C22  H37
CONECT      C22    3 C21  C29  C30
CONECT      C23    4 N14  C29  H39  H38
CONECT      C24    3 C25  C6   H40
CONECT      C25    3 C24  C27  H41
CONECT      C26    3 C28  C30  H42
CONECT      C27    3 C25  C12  H43
CONECT      C28    3 C13  C26  H44
CONECT      C1     4 O7   F15  F16  F17
CONECT      C2     3 N4   N5   N20
CONECT      C3     3 C6   O10  N14
CONECT      N4     2 C19  C2
CONECT      N5     2 C18  C2
CONECT      C6     3 C24  C3   C8
CONECT      O7     2 C1   C12
CONECT      C8     3 C6   C12  H31
CONECT      C9     3 C18  C19  O11
CONECT      O10    1 C3
CONECT      O11    2 C13  C9
CONECT      C12    3 C27  O7   C8
CONECT      N14    3 C23  C3   H32
CONECT      F15    1 C1
CONECT      F16    1 C1
CONECT      F17    1 C1
CONECT      N20    3 C2   H35  H36
CONECT      C29    4 C22  C23  H46  H45
CONECT      C30    3 C22  C26  H47
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H37    1 C21
CONECT      H39    1 C23
CONECT      H38    1 C23
CONECT      H40    1 C24
CONECT      H41    1 C25
CONECT      H42    1 C26
CONECT      H43    1 C27
CONECT      H44    1 C28
CONECT      H31    1 C8
CONECT      H32    1 N14
CONECT      H35    1 N20
CONECT      H36    1 N20
CONECT      H46    1 C29
CONECT      H45    1 C29
CONECT      H47    1 C30
END   
HET    1IJ             47
HETNAM     1IJ N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(tr
HETNAM   2 1IJ ifluoromethoxy)benzamide
FORMUL      1IJ    C20 H17 F3 N4 O3

RESIDUE   1IK     40
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H1
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10  H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  N14  H7   H8
CONECT      C15    4 C16  C19  N14  H9
CONECT      C16    3 C15  O17  O18
CONECT      C19    4 C15  P20  H10  H11
CONECT      N01    3 C02  H12  H13
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      N14    3 C13  C15  H14
CONECT      O17    2 C16  H16
CONECT      O18    1 C16
CONECT      O21    1 P20
CONECT      O22    2 P20  H17
CONECT      O23    2 P20  H18
CONECT      P20    4 C19  O21  O22  O23
CONECT      H1     1 C04
CONECT      H2     1 C09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 N01
CONECT      H13    1 N01
CONECT      H14    1 N14
CONECT      H16    1 O17
xxCONECT      H17    1 O22
xxCONECT      H18    1 O23
END   
HET    1IK             40
HETNAM     1IK (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosph
HETNAM   2 1IK onopropanoic acid
FORMUL      1IK    C11 H17 N6 O5 P1

RESIDUE   1IM     43
CONECT      C13    3 C12  C14  H36
CONECT      C15    3 C16  C14  H38
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C12  H39
CONECT      C18    4 C16  F19  F20  F21
CONECT      C22    2 C23  C7
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H40
CONECT      C26    3 C27  N25  H41
CONECT      C27    3 C26  C28  H42
CONECT      C28    3 C23  C27  H43
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H29
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   H31
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H32
CONECT      C7     2 C22  C5
CONECT      C8     4 C1   C9   H34  H33
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C12  H35
CONECT      O11    1 C9
CONECT      C12    3 C13  C17  N10
CONECT      C14    3 C13  C15  H37
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      N25    2 C24  C26
CONECT      H36    1 C13
CONECT      H38    1 C15
CONECT      H39    1 C17
CONECT      H40    1 C24
CONECT      H41    1 C26
CONECT      H42    1 C27
CONECT      H43    1 C28
CONECT      H29    1 C2
CONECT      H30    1 C3
CONECT      H31    1 C4
CONECT      H32    1 C6
CONECT      H34    1 C8
CONECT      H33    1 C8
CONECT      H35    1 N10
CONECT      H37    1 C14
END   
HET    1IM             43
HETNAM     1IM 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluorometh
HETNAM   2 1IM yl)phenyl]acetamide
FORMUL      1IM    C22 H15 F3 N2 O

RESIDUE   1IN     96
CONECT      C1     4 C2   N1  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O4     2 C23  HO4
CONECT      O5     1 C31
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      C22    4 C30  N4   C23  H22
CONECT      C24    4 C23  C25 H241 H242
CONECT      C27    4 C26  C28 H271 H272
CONECT      C30    4 C22  C25  C29  H30
CONECT      C31    3 O5   N1   C26
CONECT      C32    3 C33  C28  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  N5   H34
CONECT      C35    3 C28  N5   H35
CONECT      N1     3 C1   C9   C31
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C7   N2   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      N3     3 C2   C8   C10
CONECT      O2     2 C11  HO2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C23    4 O4   C22  C24  H23
CONECT      C25    4 C24  C30 H251 H252
CONECT      C29    4 C30 H291 H292 H293
CONECT      C26    4 C27  C31 H261 H262
CONECT      C28    3 C27  C32  C35
CONECT      N5     2 C34  C35
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    1IN             96
HETSYN     1IN L-738,317
HETNAM     1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL
HETNAM   2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI
HETNAM   3 1IN NE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE
FORMUL      1IN    C35 H51 N5 O5

RESIDUE   1IO     36
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H1
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10  H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  O13  H5   H6
CONECT      C14    4 C15  C20  O13  H7
CONECT      C15    4 C14  P16  H8   H9
CONECT      C20    3 C14  O21  O22
CONECT      N01    3 C02  H10  H11
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      O13    2 C12  C14
CONECT      O17    1 P16
CONECT      O18    2 P16  H12
CONECT      O19    2 P16  H13
CONECT      O21    1 C20
CONECT      O22    2 C20  H14
CONECT      P16    4 C15  O17  O18  O19
CONECT      H1     1 C04
CONECT      H2     1 C09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N01
CONECT      H11    1 N01
xxCONECT      H12    1 O18
xxCONECT      H13    1 O19
CONECT      H14    1 O22
END   
HET    1IO             36
HETNAM     1IO (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonoprop
HETNAM   2 1IO anoic acid
FORMUL      1IO    C10 H14 N5 O6 P1

RESIDUE   1IP     27
CONECT      OAG    1 PAP
CONECT      PAP    4 OAG  OAH  OAE  CAJ
CONECT      OAH    2 PAP HOAH
CONECT      OAE    2 PAP HOAE
CONECT      CAJ    4 PAP  CAM HAJ1 HAJ2
CONECT      CAM    3 CAJ  OAC  N
CONECT      OAC    1 CAM
CONECT      N      3 CAM  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   O
CONECT      O1     1 C
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
xxCONECT     HOAH    1 OAH
xxCONECT     HOAE    1 OAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
END   
HET    1IP             27
HETNAM     1IP N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
FORMUL      1IP    C6 H11 N2 O7 P1

RESIDUE   1IQ     40
CONECT      C5'    3 C6'  CA'  C4'
CONECT      C6'    3 C5'  C7'  N1'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 C8'  CA'  H9'
CONECT      CA'    3 C5'  C9' H10'
CONECT      N1'    2 C6'  C2'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  CB'
CONECT      C2'    3 N1'  C3'  C2
CONECT      CB'    3 C3'  OC'  OD'
CONECT      OC'    2 CB' H12'
CONECT      OD'    1 CB'
CONECT      N3     2 C2   C4
CONECT      C2     3 C2'  N3   N1
CONECT      N1     3 C2   C5   HN1
CONECT      C5     3 N1   C4   O6
CONECT      C4     4 N3   C5   C8   C7
CONECT      O6     1 C5
CONECT      C8     4 C4   C10  C9   H8
CONECT      C7     4 C4   H71  H72  H73
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H10'    1 CA'
CONECT      H4'    1 C4'
CONECT     H12'    1 OC'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    1IQ             40
HETSYN     1IQ IMAZAQUIN
HETNAM     1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2
HETNAM   2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID
FORMUL      1IQ    C17 H17 N3 O3

RESIDUE   1IR     42
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  N04  N11
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 C05  N09  N11
CONECT      N11    3 C03  C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  N16  H14
CONECT      C15    4 C12  C14  H15 H15A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    3 N16  N18  S25
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  S25
CONECT      S25    2 C17  C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    1IR             42
HETSYN     1IR N-((1r,3r)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)c
HETSYN   2 1IR yclobutyl)benzo[d]thiazol-2-amine
HETNAM     1IR N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclo
HETNAM   2 1IR butyl]-1,3-benzothiazol-2-amine
FORMUL      1IR    C18 H17 N5 O1 S1

RESIDUE   1IS     42
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  N04  N11
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 C05  N09  N11
CONECT      N11    3 C03  C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  N16  H14
CONECT      C15    4 C12  C14  H15 H15A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    3 N16  N18  S25
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  S25
CONECT      S25    2 C17  C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    1IS             42
HETSYN     1IS N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)c
HETSYN   2 1IS yclobutyl)benzo[d]thiazol-2-amine
HETNAM     1IS N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyc
HETNAM   2 1IS lobutyl]-1,3-benzothiazol-2-amine
FORMUL      1IS    C18 H17 N5 O1 S1

RESIDUE   1IT     21
CONECT      C13    3 C1   C12  H13
CONECT      C1     3 C13  C9   C2
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C1   C10  O8
CONECT      O8     2 C9   C7
CONECT      C7     3 O8   C2   C6
CONECT      C2     3 C1   C7   C3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    1IT             21
HETNAM     1IT DIBENZOFURAN
FORMUL      1IT    C12 H8 O1

RESIDUE   1IU     62
CONECT      NAS    2 NAR  CBB
CONECT      NAR    2 NAS  NAW
CONECT      NAW    2 NAR  NAT
CONECT      NAT    3 NAW  CBB  HAT
CONECT      CBB    3 NAS  NAT  CAP
CONECT      CAP    4 CBB  CBE HAP1 HAP2
CONECT      CBE    4 CAP  NAD  CAZ  HBE
CONECT      NAD    3 CBE HAD1 HAD2
CONECT      CAZ    3 CBE  OAG  NAV
CONECT      OAG    1 CAZ
CONECT      NAV    3 CAZ  CBF  HAV
CONECT      CBF    4 NAV  CAO  PBG  HBF
CONECT      CAO    4 CBF  CBA HAO1 HAO2
CONECT      CBA    3 CAO  CAM  CAN
CONECT      CAM    3 CBA  CAK  HAM
CONECT      CAK    3 CAM  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAN    3 CBA  CAL  HAN
CONECT      PBG    4 CBF  OAI  OAH  CAQ
CONECT      OAI    1 PBG
CONECT      OAH    2 PBG HOAH
CONECT      CAQ    4 PBG  CBC HAQ1 HAQ2
CONECT      CBC    4 CAQ  CAA  CAY  HBC
CONECT      CAA    4 CBC HAA1 HAA2 HAA3
CONECT      CAY    3 CBC  OAF  N
CONECT      OAF    1 CAY
CONECT      N      3 CAY  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      C      3 CA   O    NAC
CONECT      O      1 C
CONECT      NAC    3 C   HAC1 HAC2
CONECT      HAT    1 NAT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HBE    1 CBE
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HAV    1 NAV
CONECT      HBF    1 CBF
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HBC    1 CBC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
xxCONECT     HOAH    1 OAH
END   
HET    1IU             62
HETNAM     1IU [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2
HETNAM   2 1IU -methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl
HETNAM   3 1IU -3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-
HETNAM   4 1IU ethyl]phosphinic acid
FORMUL      1IU    C19 H29 N8 O5 P1

RESIDUE   1IV     71
CONECT      C1     3 C2   C15  C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C14  N
CONECT      C5     4 C6   N    H3   H4
CONECT      C6     3 C5   C7   C11
CONECT      N1     3 C20  C19  C16
CONECT      N2     2 C23  C22
CONECT      N3     3 C24  C23  H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  CL
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C6   C10  H9
CONECT      C12    3 C13  C16  N
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C4   C13  C15
CONECT      C15    3 C1   C14  H11
CONECT      O      1 C20
CONECT      C20    3 N1   O    C21
CONECT      C21    3 C20  C27  C22
CONECT      C27    3 C21  C26  H12
CONECT      C26    3 C27  C25  C23
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 N3   C25  H14
CONECT      C23    3 N2   N3   C26
CONECT      C22    3 N2   C21  H15
CONECT      C19    4 N1   C18  H16  H17
CONECT      C18    4 C19  N4   C17  H18
CONECT      N4     3 C18  C30  C28
CONECT      C30    3 N4   C31  N5
CONECT      C31    4 C30  N6   H19  H20
CONECT      N6     3 C31  H21  H22
CONECT      N5     2 C30  C29
CONECT      C29    3 N5   C28  H24
CONECT      C28    3 N4   C29  H25
CONECT      C17    4 C18  C16  H26  H27
CONECT      C16    4 N1   C12  C17  H28
CONECT      C      4 C1   H29  H30  H31
CONECT      N      3 C4   C5   C12
CONECT      CL     1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 N3
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C27
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C22
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 N6
CONECT      H22    1 N6
CONECT      H24    1 C29
CONECT      H25    1 C28
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C16
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 C
END   
HET    1IV             71
HETNAM     1IV [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(
HETNAM   2 1IV 4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1
HETNAM   3 1IV -yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone
FORMUL      1IV    C32 H30 Cl N7 O

RESIDUE   1IW     52
CONECT      C11    3 C19  C12 CL28
CONECT      C13    3 C26  C1  CL30
CONECT      C15    3 C21  N10  H39
CONECT      C16    3 C20  C25  N6
CONECT      C17    3 N7   C14  C29
CONECT      C19    3 C11  C24  N27
CONECT      C20    3 C16  C9   H40
CONECT      C21    3 C15  C9   H41
CONECT      C23    3 C24  C8   H42
CONECT      C24    3 C19  C23  H43
CONECT      C25    3 C16  N5   H44
CONECT      C26    3 C13  C29  H45
CONECT      C1     3 C13  C2   C14
CONECT      C2     3 C1   N6   O18
CONECT      C3     3 N7   C8   O22
CONECT      C4     3 N5   C9   N10
CONECT      N5     2 C25  C4
CONECT      N6     3 C16  C2   H34
CONECT      N7     3 C17  C3   H35
CONECT      C8     3 C23  C3   C12
CONECT      C9     3 C20  C21  C4
CONECT      N10    3 C15  C4   H36
CONECT      C12    3 C11  C8   H37
CONECT      C14    3 C17  C1   H38
CONECT      O18    1 C2
CONECT      O22    1 C3
CONECT      N27    3 C19  C32  H46
CONECT     CL28    1 C11
CONECT      C29    3 C17  C26  H47
CONECT     CL30    1 C13
CONECT      O31    2 C33  H48
CONECT      C32    4 N27  C33  H49  H50
CONECT      C33    4 O31  C32  H52  H51
CONECT      H39    1 C15
CONECT      H40    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H45    1 C26
CONECT      H34    1 N6
CONECT      H35    1 N7
CONECT      H36    1 N10
CONECT      H37    1 C12
CONECT      H38    1 C14
CONECT      H46    1 N27
CONECT      H47    1 C29
CONECT      H48    1 O31
CONECT      H49    1 C32
CONECT      H50    1 C32
CONECT      H52    1 C33
CONECT      H51    1 C33
END   
HET    1IW             52
HETNAM     1IW 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido
HETNAM   2 1IW }-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
FORMUL      1IW    C23 H19 Cl2 N5 O3

RESIDUE   1IX     55
CONECT      C10    3 C11  C15  C09
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  F32
CONECT      C15    3 C10  C14  H2
CONECT      N17    2 C18  C16
CONECT      C18    3 N17  N19  H3
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  C16
CONECT      C22    3 C21  C23  H4
CONECT      C01    4 O02  H5   H6   H7
CONECT      C03    3 C08  N04  O02
CONECT      C06    3 C07  C09  N05
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C03  C07  H9
CONECT      C09    4 C10  C06  O34  H10
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 N17  C21  C14
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  N26
CONECT      C25    3 C20  C24  H12
CONECT      C27    4 C28  N26  H13  H14
CONECT      C28    4 C27  O29  H15  H16
CONECT      C30    4 C31  O29  H17  H18
CONECT      C31    4 C30  N26  H19  H20
CONECT      F32    1 C13
CONECT      N04    2 C03  N05
CONECT      N05    2 C06  N04
CONECT      N26    3 C24  C27  C31
CONECT      O02    2 C01  C03
CONECT      O29    2 C28  C30
CONECT      O34    2 C09  H21
CONECT      CL1    1 C11
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C22
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 O34
END   
HET    1IX             55
HETSYN     1IX Nedisertib
HETNAM     1IX (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquin
HETNAM   2 1IX azolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
FORMUL      1IX    C24 H21 Cl F N5 O3

RESIDUE   1IY     51
CONECT      C10    3 N11  N15  S16
CONECT      C13    3 C26  C12  C14
CONECT      C17    4 S16  H1   H2   H3
CONECT      C20    4 C19  N21  H4   H5
CONECT      C22    4 N21  H6   H7   H8
CONECT      C26    3 C13  C25  H9
CONECT      C01    3 C02  C06  H10
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  H12
CONECT      C07    3 C04  C08  H13
CONECT      C08    3 C07  N09  H14
CONECT      C12    3 C13  N11  N24
CONECT      C14    3 C13  C02  N15
CONECT      C18    4 C19  N09  H15  H16
CONECT      C19    4 C20  C18  H17  H18
CONECT      C23    4 N21  H19  H20  H21
CONECT      C25    3 C26  N24  H22
CONECT      N09    3 C05  C08  C18
CONECT      N11    2 C10  C12
CONECT      N15    2 C10  C14
CONECT      N21    3 C20  C22  C23
CONECT      N24    3 C12  C25  H23
CONECT      O27    1 S16
CONECT      O28    1 S16
CONECT      S16    4 C10  C17  O27  O28
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 N24
END   
HET    1IY             51
HETNAM     1IY N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]py
HETNAM   2 1IY rimidin-4-yl)indol-1-yl]propan-1-amine
FORMUL      1IY    C20 H23 N5 O2 S

RESIDUE   1IZ     55
CONECT      C10    3 C11  C9   H38
CONECT      C11    3 C10  C12  H39
CONECT      C15    3 C16  C7   H42
CONECT      C16    3 C15  C17  O20
CONECT      C17    3 C16  C18  H43
CONECT      C18    3 C17  C19  H44
CONECT      C19    3 C18  C7   H45
CONECT      C21    4 O20  F22  F23  F24
CONECT      C25    4 C26  C2   C30  H46
CONECT      C26    4 C25  C27  C1   H47
CONECT      C27    4 C26  C28  H48  H49
CONECT      C28    4 C27  C29  H50  H51
CONECT      C1     4 C26  C4   H31  H32
CONECT      C2     4 C25  N3   H33  H34
CONECT      N3     3 C2   C5   H35
CONECT      C4     4 C1   O8   H37  H36
CONECT      C5     3 N3   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C15  C19  C5
CONECT      O8     2 C4   C9
CONECT      C9     3 C10  O8   C14
CONECT      C12    3 C11  N13  H40
CONECT      N13    2 C12  C14
CONECT      C14    3 C9   N13  H41
CONECT      O20    2 C16  C21
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C29    4 C28  C30  H53  H52
CONECT      C30    4 C25  C29  H55  H54
CONECT      H38    1 C10
CONECT      H39    1 C11
CONECT      H42    1 C15
CONECT      H43    1 C17
CONECT      H44    1 C18
CONECT      H45    1 C19
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H31    1 C1
CONECT      H32    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C2
CONECT      H35    1 N3
CONECT      H37    1 C4
CONECT      H36    1 C4
CONECT      H40    1 C12
CONECT      H41    1 C14
CONECT      H53    1 C29
CONECT      H52    1 C29
CONECT      H55    1 C30
CONECT      H54    1 C30
END   
HET    1IZ             55
HETNAM     1IZ N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]me
HETNAM   2 1IZ thyl}-3-(trifluoromethoxy)benzamide
FORMUL      1IZ    C22 H25 F3 N2 O3

RESIDUE   1J0     57
CONECT      C13    4 C14  C15  O01  C19
CONECT      C14    4 C13  C16  O02  C20
CONECT      C15    4 C13  C17  H1   H2
CONECT      C16    3 C14  C18  C23
CONECT      O01    2 C13  H3
CONECT      O02    2 C14  H4
CONECT      O03    2 C19  H5
CONECT      O04    2 C20  H6
CONECT      O05    2 C23  H7
CONECT      O06    2 C32  C35
CONECT      O07    1 C27
CONECT      O08    1 C28
CONECT      O09    1 C32
CONECT      O10    1 C33
CONECT      O11    1 C34
CONECT      O12    2 C36  C39
CONECT      C17    4 C15  C18  H8   H9
CONECT      C18    3 C16  C17  C24
CONECT      C19    3 C13  O03  C21
CONECT      C20    3 C14  O04  C22
CONECT      C21    3 C19  C22  C27
CONECT      C22    3 C20  C21  C28
CONECT      C23    3 C16  O05  C25
CONECT      C24    3 C18  C26  H12
CONECT      C25    3 C23  C26  C32
CONECT      C26    3 C24  C25  C31
CONECT      C27    3 O07  C21  C30
CONECT      C28    3 O08  C22  C29
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C27  C29  C34
CONECT      C31    3 C26  C35  H13
CONECT      C32    3 O06  O09  C25
CONECT      C33    3 O10  C29  C36
CONECT      C34    3 O11  C30  C37
CONECT      C35    3 O06  C31  C38
CONECT      C36    3 O12  C33  C37
CONECT      C37    3 C34  C36  H14
CONECT      C38    4 C35  H15  H16  H17
CONECT      C39    4 O12  H18  H19  H20
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 O01
CONECT      H4     1 O02
CONECT      H5     1 O03
CONECT      H6     1 O04
CONECT      H7     1 O05
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H12    1 C24
CONECT      H13    1 C31
CONECT      H14    1 C37
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C39
END   
HET    1J0             57
HETSYN     1J0 135469160
HETNAM     1J0 Collinone
FORMUL      1J0    C27 H18 O12

RESIDUE   1J1     36
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   N7   H5   H6
CONECT      C10    3 N7   O16  C11
CONECT      C13    4 C12  C14  H7   H8
CONECT      O8     1 C1
CONECT      C1     3 O8   O9   C2
CONECT      O9     2 C1   H9
CONECT      C2     4 C1   N18  C3   H10
CONECT      N18    3 C2   H11  H12
CONECT      C3     4 C4   C2   H14  H15
CONECT      N7     3 C6   C10  H16
CONECT      O16    1 C10
CONECT      C11    4 C10  C12  N17  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    3 C13  N17  H20
CONECT      N17    2 C11  C14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 O9
CONECT      H10    1 C2
CONECT      H11    1 N18
CONECT      H12    1 N18
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 N7
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
END   
HET    1J1             36
HETSYN     1J1 pyrroline-carboxy-lysine; PCL
HETNAM     1J1 N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine
FORMUL      1J1    C11 H19 N3 O3

RESIDUE   1J2     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N17
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 N1   C5   H2
CONECT      N7     3 C4   C9   C11
CONECT      C8     3 C9   C10  H3
CONECT      C9     3 N7   C8   H4
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 N7   C10  C12
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  C25  C29
CONECT      N17    3 C2   C18  H8
CONECT      C18    4 N17  C19  C23  H9
CONECT      C19    4 C18  C20  H10  H11
CONECT      C20    4 C19  C21  H12  H13
CONECT      C21    4 C20  C22  O24  H14
CONECT      C22    4 C21  C23  H15  H16
CONECT      C23    4 C18  C22  H17  H18
CONECT      O24    2 C21  H19
CONECT      C25    4 N16  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  S30  H24
CONECT      C28    4 C27  C29  H25  H26
CONECT      C29    4 N16  C28  H27  H28
CONECT      S30    4 C27  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    4 S30  H29  H30  H31
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 N17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 O24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
END   
HET    1J2             64
HETNAM     1J2 trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-in
HETNAM   2 1J2 dol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
FORMUL      1J2    C24 H31 N5 O3 S1

RESIDUE   1J3     77
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C31
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  H7
CONECT      C10    3 N9   N11  N28
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H8
CONECT      C13    3 C12  N14  C27
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 N14  H9   H10  H11
CONECT      C16    3 N14  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  F19  C20  C29
CONECT      F19    1 C18
CONECT      C20    4 C18  N21  H12  H13
CONECT      N21    3 C20  C22  C27
CONECT      C22    4 N21  C23  C26  H14
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C22  C25  H21  H22
CONECT      C27    3 C13  N21  N28
CONECT      N28    2 C10  C27
CONECT      C29    3 C18  C30  H23
CONECT      C30    3 C29  H24  H25
CONECT      C31    3 C5   O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  N34  H26
CONECT      N34    3 N33  C35  C40
CONECT      C35    4 N34  C36  H27  H28
CONECT      C36    4 C35  N37  H29  H30
CONECT      N37    3 C36  C38  C39
CONECT      C38    4 N37  H32  H33  H34
CONECT      C39    4 N37  C40  H35  H36
CONECT      C40    4 N34  C39  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N9
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 N33
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C39
CONECT      H37    1 C40
CONECT      H38    1 C40
END   
HET    1J3             77
HETNAM     1J3 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-ox
HETNAM   2 1J3 o-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-
HETNAM   3 1J3 yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
FORMUL      1J3    C28 H37 F1 N8 O3

RESIDUE   1J4     74
CONECT      O7     1 C6
CONECT      C6     3 O7   N8   C5
CONECT      N8     3 C6   C9   H1
CONECT      C9     4 N8   C10  C15  H2
CONECT      C10    4 C9   C11  H3   H4
CONECT      C11    4 C10  N12  H5   H6
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12  H8   H9   H10
CONECT      C14    4 N12  C15  H11  H12
CONECT      C15    4 C9   C14  H13  H14
CONECT      C5     3 C6   C4   C16
CONECT      C4     3 C5   C3   H15
CONECT      C3     3 C4   O2   C19
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H16  H17  H18
CONECT      C16    3 C5   F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H19
CONECT      C19    3 C3   C18  N20
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  N22  N40
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H21
CONECT      C24    3 C23  N25  C39
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25  H22  H23  H24
CONECT      C27    3 N25  O28  C29
CONECT      O28    1 C27
CONECT      N40    2 C21  C39
CONECT      C39    3 C24  N40  N33
CONECT      N33    3 C39  C32  C34
CONECT      C32    4 N33  C29  H25  H26
CONECT      C29    4 C27  C32  F30  F31
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      C34    4 N33  C35  C38  H27
CONECT      C35    4 C34  C36  H28  H29
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 C36  C38  H32  H33
CONECT      C38    4 C34  C37  H34  H35
CONECT      H1     1 N8
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C4
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C18
CONECT      H20    1 N20
CONECT      H21    1 C23
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C38
END   
HET    1J4             74
HETNAM     1J4 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-t
HETNAM   2 1J4 etrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2
HETNAM   3 1J4 -fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
FORMUL      1J4    C27 H34 F3 N7 O3

RESIDUE   1J5     42
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C5   H4
CONECT      O4     2 C2   H5
CONECT      C5     3 C2   N6   N9
CONECT      N6     3 C5   C7   C18
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C7   C12  C14
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  H9
CONECT      N16    3 C12  C15  H7
CONECT      C18    4 N6   C20  C25  H10
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C24  C26  H15
CONECT      C24    4 C22  C25  H16  H17
CONECT      C25    4 C18  C24  H18  H19
CONECT      C26    2 C22  N27
CONECT      N27    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O4
CONECT      H6     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H7     1 N16
END   
HET    1J5             42
HETNAM     1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2
HETNAM   2 1J5 ,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
FORMUL      1J5    C17 H19 N5 O1

RESIDUE   1J6     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C5   H4
CONECT      O4     2 C2   H5
CONECT      C5     3 C2   N6   N9
CONECT      N6     3 C5   C7   C18
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C7   C12  C14
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  H9
CONECT      N16    3 C12  C15  H7
CONECT      C18    4 N6   C20  C25  H10
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C24  C26  H15
CONECT      C24    4 C22  C25  H16  H17
CONECT      C25    4 C18  C24  H18  H19
CONECT      C26    4 C22  C27  H20  H21
CONECT      C27    2 C26  N28
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O4
CONECT      H6     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H7     1 N16
END   
HET    1J6             45
HETNAM     1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[
HETNAM   2 1J6 2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
FORMUL      1J6    C18 H21 N5 O1

RESIDUE   1J9     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL2
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H4
CONECT      N1     3 C5   C7   N2
CONECT      C7     3 N1   C8   N4
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N2   H5
CONECT      N2     2 N1   C9
CONECT      C10    3 C8   N3   O1
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   N4   H6
CONECT      N4     2 C7   C11
CONECT      O1     2 C10  C12
CONECT      C12    4 O1   C13  C16  H7
CONECT      C13    4 C12  O2   H8   H9
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   C15  H10  H11
CONECT      C15    4 C14  O3   H12  H13
CONECT      O3     2 C15  H14
CONECT      C16    3 C12  O4   N5
CONECT      O4     1 C16
CONECT      N5     3 C16  C17  H15
CONECT      C17    3 N5   C18  N6
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  CL1
CONECT      C21    3 C20  N6   H18
CONECT      N6     2 C17  C21
CONECT      CL1    1 C20
CONECT      CL2    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O3
CONECT      H15    1 N5
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C21
END   
HET    1J9             51
HETNAM     1J9 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin
HETNAM   2 1J9 -4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)
HETNAM   3 1J9 propanamide
FORMUL      1J9    C21 H18 Cl2 N6 O4

RESIDUE   1JA     21
CONECT      C01    4 C02  C05 H012 H011
CONECT      C02    3 C01  C03  N01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C06  C08
CONECT      C05    4 C01 H052 H051 H053
CONECT      C06    3 C04  C07 H061
CONECT      C07    3 C06  N01 H071
CONECT      C08    3 C04  N02  S01
CONECT      N01    2 C02  C07
CONECT      N02    2 C08  H1
CONECT      S01    2 C08 H013
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H053    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT      H1     1 N02
CONECT     H013    1 S01
END   
HET    1JA             21
HETNAM     1JA 2-ethylpyridine-4-carboximidothioic acid
FORMUL      1JA    C8 H10 N2 S

RESIDUE   1JB     61
CONECT      N1     3 C6   C1X  C2
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H2
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H3
CONECT      O3B    2 PB   C1Q
CONECT      C1Q    4 O3B  O5Q  C2Q  H4
CONECT      O5Q    2 C1Q  C5Q
CONECT      C5Q    4 O5Q  C6Q  C4Q  H5
CONECT      C6Q    4 C5Q  H6   H7   H8
CONECT      C4Q    4 C5Q  O4Q  C3Q  H9
CONECT      O4Q    2 C4Q  H10
CONECT      C3Q    4 C4Q  O3Q  C2Q  H11
CONECT      O3Q    2 C3Q  H12
CONECT      C2Q    4 C1Q  C3Q  O2Q  H13
CONECT      O2Q    2 C2Q  H14
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5X
CONECT      O1A    2 PA   H15
CONECT      O2A    1 PA
CONECT      O5X    2 PA   C5X
CONECT      C5X    4 O5X  C4X  H16  H17
CONECT      C4X    4 C5X  O4X  C3X  H18
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H19
CONECT      O3X    2 C3X  H20
CONECT      C2X    4 C3X  C1X  H21  H22
CONECT      C1X    4 N1   O4X  C2X  H23
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C5M    4 C5   H24  H25  H26
CONECT      O4     1 C4
CONECT      H1     1 N3
CONECT      H2     1 C6
xxCONECT      H3     1 O2B
CONECT      H4     1 C1Q
CONECT      H5     1 C5Q
CONECT      H6     1 C6Q
CONECT      H7     1 C6Q
CONECT      H8     1 C6Q
CONECT      H9     1 C4Q
CONECT      H10    1 O4Q
CONECT      H11    1 C3Q
CONECT      H12    1 O3Q
CONECT      H13    1 C2Q
CONECT      H14    1 O2Q
xxCONECT      H15    1 O1A
CONECT      H16    1 C5X
CONECT      H17    1 C5X
CONECT      H18    1 C4X
CONECT      H19    1 C3X
CONECT      H20    1 O3X
CONECT      H21    1 C2X
CONECT      H22    1 C2X
CONECT      H23    1 C1X
CONECT      H24    1 C5M
CONECT      H25    1 C5M
CONECT      H26    1 C5M
END   
HET    1JB             61
HETSYN     1JB dTDP-fucose
HETNAM     1JB [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidi
HETNAM   2 1JB n-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho
HETNAM   3 1JB ryl] [(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxa
HETNAM   4 1JB n-2-yl] hydrogen phosphate
FORMUL      1JB    C16 H26 N2 O15 P2

RESIDUE   1JC     67
CONECT      C      3 C1   C4   C18
CONECT      C1     3 C    N    H1
CONECT      N      2 C1   C2
CONECT      C2     3 N    C3   C5
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C    C3   H2
CONECT      C5     3 C2   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C3   C8   O
CONECT      C10    3 C7   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H7
CONECT      C14    4 C12  S    H8   H9
CONECT      S      4 C14  N15  O16  O17
CONECT      N15    3 S    C23  H10
CONECT      O      1 C9
CONECT      O16    1 S
CONECT      O17    1 S
CONECT      C18    3 C    C19  C22
CONECT      C19    3 C18  N20  H11
CONECT      N20    3 C19  N21  C30
CONECT      N21    2 N20  C22
CONECT      C22    3 C18  N21  H12
CONECT      C23    4 N15  C24  H13  H14
CONECT      C24    3 C23  N25  C29
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C24  C28  H18
CONECT      C30    4 N20  C31  C35  H19
CONECT      C31    4 C30  C32  H20  H21
CONECT      C32    4 C31  N33  H22  H23
CONECT      N33    3 C32  C34  H24
CONECT      C34    4 N33  C35  H26  H27
CONECT      C35    4 C30  C34  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 N15
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 N33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
END   
HET    1JC             67
HETNAM     1JC 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz
HETNAM   2 1JC o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet
HETNAM   3 1JC hyl)methanesulfonamide
FORMUL      1JC    C29 H28 N6 O3 S1

RESIDUE   1JD     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   N1   N2
CONECT      N1     2 C5   C6
CONECT      C6     3 C2   N1   H6
CONECT      N2     3 C5   C7   H7
CONECT      C7     3 N2   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9   O3   H8
CONECT      C9     4 C8   O2   H9   H10
CONECT      O2     2 C9   C10
CONECT      C10    4 O2   C11  C12  H11
CONECT      C11    4 C10  H12  H13  H14
CONECT      C12    4 C10  H15  H16  H17
CONECT      O3     2 C8   C13
CONECT      C13    3 O3   C14  N6
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  N3   H18
CONECT      N3     2 C15  N4
CONECT      N4     3 N3   C16  C18
CONECT      C16    3 C14  N4   N5
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   N6   H19
CONECT      N6     2 C13  C17
CONECT      C18    3 N4   C19  N7
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N7   H22
CONECT      N7     2 C18  C22
CONECT      CL1    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    1JD             55
HETNAM     1JD (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyr
HETNAM   2 1JD imidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-y
HETNAM   3 1JD loxy)propanamide
FORMUL      1JD    C22 H22 Cl1 N7 O3

RESIDUE   1JE     39
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   C9
CONECT      N7     3 C1   C8   H3
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C6   C8   C13
CONECT      C10    4 C8   O11  C16  C20
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  H4   H5
CONECT      C13    4 C9   C12  H6   H7
CONECT      CL1    1 C2
CONECT      CL2    1 C5
CONECT      C16    4 C10  C17  H8   H9
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H10
CONECT      C20    4 C10  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N7
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 O19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    1JE             39
HETNAM     1JE [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,
HETNAM   2 1JE 4-b]indol-1-yl]acetic acid
FORMUL      1JE    C16 H17 Cl2 N1 O3

RESIDUE   1JF     30
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   CL2
CONECT      C5     3 C4   C6   CL3
CONECT      C6     3 C1   C5   H2
CONECT      S7     4 C1   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H3
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  CL4
CONECT      C16    3 C11  C15  H6
CONECT      CL1    1 C2
CONECT      CL2    1 C4
CONECT      CL3    1 C5
CONECT      C20    3 C12  O21  O22
CONECT      O21    2 C20  H7
CONECT      O22    1 C20
CONECT      CL4    1 C15
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 O21
END   
HET    1JF             30
HETNAM     1JF 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benz
HETNAM   2 1JF oic acid
FORMUL      1JF    C13 H7 Cl4 N1 O4 S1

RESIDUE   1JG     27
CONECT      BR1    1 C3
CONECT      S2     2 C3   C6
CONECT      C3     3 BR1  S2   C4
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 S2   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H3
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C11  C15  H6
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H7
CONECT      O19    1 C17
CONECT      CL1    1 C15
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 O18
END   
HET    1JG             27
HETNAM     1JG 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzo
HETNAM   2 1JG ic acid
FORMUL      1JG    C11 H7 Br1 Cl1 N1 O4 S2

RESIDUE   1JH     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C12  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H9
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  H14
CONECT      C28    4 C3   H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 O19
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
END   
HET    1JH             44
HETNAM     1JH 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic ac
HETNAM   2 1JH id
FORMUL      1JH    C20 H17 N1 O5 S1

RESIDUE   1JI     55
CONECT      C10    3 C4   O11  N12
CONECT      C13    3 C18  C19  C14
CONECT      C16    3 C17  N15  H39
CONECT      C17    3 C16  C18  O8
CONECT      C18    3 C13  C17  H40
CONECT      C19    3 C13  C20  H41
CONECT      C20    3 C19  N21  H42
CONECT      C22    4 C23  C26  N12  H44
CONECT      C23    4 C22  N24  H45  H46
CONECT      C25    4 C26  N24  H49  H48
CONECT      C26    4 C22  C25  C27  H50
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H51
CONECT      C1     3 C2   C6   CL9
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H33
CONECT      C4     3 C10  C3   C5
CONECT      C5     3 C4   C6   H34
CONECT      C6     3 C1   C5   H35
CONECT      C7     4 C2   O8   H36  H37
CONECT      O8     2 C17  C7
CONECT      CL9    1 C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C22  H38
CONECT      C14    3 C13  N15  N21
CONECT      N15    2 C16  C14
CONECT      N21    3 C20  C14  H43
CONECT      N24    3 C23  C25  H47
CONECT      C29    3 C28  C30  H52
CONECT      C30    3 C29  C31  H53
CONECT      C31    3 C30  C32  H54
CONECT      C32    3 C27  C31  H55
CONECT      H39    1 C16
CONECT      H40    1 C18
CONECT      H41    1 C19
CONECT      H42    1 C20
CONECT      H44    1 C22
CONECT      H45    1 C23
CONECT      H46    1 C23
CONECT      H49    1 C25
CONECT      H48    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C28
CONECT      H33    1 C3
CONECT      H34    1 C5
CONECT      H35    1 C6
CONECT      H36    1 C7
CONECT      H37    1 C7
CONECT      H38    1 N12
CONECT      H43    1 N21
CONECT      H47    1 N24
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C31
CONECT      H55    1 C32
END   
HET    1JI             55
HETNAM     1JI 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-py
HETNAM   2 1JI rrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
FORMUL      1JI    C25 H23 Cl N4 O2

RESIDUE   1JJ     17
CONECT      C1     4 C2   P1   O3   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   H4   H5   H6
CONECT      O1     2 P1   H7
CONECT      O2     1 P1
CONECT      P1     4 C1   O1   O2   O4
CONECT      O3     2 C1   H8
CONECT      O4     2 P1   H9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
xxCONECT      H7     1 O1
CONECT      H8     1 O3
xxCONECT      H9     1 O4
END   
HET    1JJ             17
HETNAM     1JJ [(1S)-1-hydroxypropyl]phosphonic acid
FORMUL      1JJ    C3 H9 O4 P1

RESIDUE   1JK     30
CONECT      OAC    1 CBN
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAO    3 CAJ  CAU  HAO
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAU    3 CAO  CBT  HAU
CONECT      CAV    3 CAP  CBT  HAV
CONECT      CBA    3 CBS  CBU HBAA
CONECT      CBC    4 CBS  CBV  HBC HBCA
CONECT      CBF    4 CBV  HBF HBFA  H2
CONECT      NBG    2 OBK  CBU
CONECT      OBK    2 NBG  CBS
CONECT      CBN    3 OAC  CBV  OXT
CONECT      CBS    3 CBA  CBC  OBK
CONECT      CBT    3 CAU  CAV  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBV    1 CBV
CONECT      OXT    2 CBN  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 CBF
END   
HET    1JK             30
HETNAM     1JK (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci
HETNAM   2 1JK d
FORMUL      1JK    C13 H13 N1 O3

RESIDUE   1JL     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C27
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H9
CONECT      O19    1 C17
CONECT      O20    2 C15  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  H14
CONECT      C27    4 C3   H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 O18
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
END   
HET    1JL             44
HETNAM     1JL 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic ac
HETNAM   2 1JL id
FORMUL      1JL    C20 H17 N1 O5 S1

RESIDUE   1JM     29
CONECT      CAA    4 N    H1   H2   H3
CONECT      N      3 CAA  CA   H4
CONECT      CA     4 N    C    CB   H6
CONECT      C      3 CA   O    O1
CONECT      O      2 C    H5
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CE1    3 CD1  CZ   H13
CONECT      CZ     3 CE1  CAL  CE2
CONECT      CAL    3 CZ   OAB  OAD
CONECT      OAB    2 CAL  H14
CONECT      OAD    1 CAL
CONECT      CE2    3 CZ   CD2  H15
CONECT      CD2    3 CG   CE2  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CD1
CONECT      H13    1 CE1
CONECT      H14    1 OAB
CONECT      H15    1 CE2
CONECT      H16    1 CD2
CONECT      O1     1 C
CONECT      H5     1 O
END   
HET    1JM             29
HETNAM     1JM 4-carboxy-N-methyl-D-phenylalanine
FORMUL      1JM    C11 H13 N1 O4

RESIDUE   1JN     42
CONECT      C4     3 C8   C3   H1
CONECT      C5     3 C6   C7   C3
CONECT      C6     4 C5   H2   H3   H4
CONECT      C7     3 C5   C9   H5
CONECT      C8     3 C4   C9   H6
CONECT      C10    3 C13  N11  C14
CONECT      C13    3 C10  C20  N21
CONECT      C15    4 C17  C16  H7   H8
CONECT      C17    4 C15  C19  H9   H10
CONECT      C20    3 C13  C19  H11
CONECT      C22    4 C9   N21  H12  H13
CONECT      C1     4 O2   H14  H15  H16
CONECT      O2     2 C1   C3
CONECT      C3     3 C4   C5   O2
CONECT      C9     3 C7   C8   C22
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N21  H17
CONECT      C14    3 C10  C18  H18
CONECT      C16    4 C15  C18  H19  H20
CONECT      C18    3 C14  C16  C19
CONECT      C19    3 C17  C20  C18
CONECT      N21    3 C13  C22  C12
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
END   
HET    1JN             42
HETNAM     1JN 1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5
HETNAM   2 1JN ,6-d]imidazole
FORMUL      1JN    C19 H20 N2 O1

RESIDUE   1JO     59
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CBD  H10
CONECT      CBD    4 NE2  CBA  CAT  H11
CONECT      CBA    3 CBD  OAE  NAU
CONECT      OAE    1 CBA
CONECT      NAU    3 CBA  CAQ  H12
CONECT      CAQ    4 NAU  CAX  H13  H14
CONECT      CAX    3 CAQ  OAF  OAB
CONECT      OAF    1 CAX
CONECT      OAB    2 CAX  H15
CONECT      CAT    4 CBD  SAW  H16  H17
CONECT      SAW    2 CAT  CAO
CONECT      CAO    4 SAW  CAM  H18  H19
CONECT      CAM    4 CAO  CAN  H20  H21
CONECT      CAN    4 CAM  CAR  H22  H23
CONECT      CAR    4 CAN  CBB  H24  H25
CONECT      CBB    3 CAR  CAK  CAL
CONECT      CAK    3 CBB  CAI  H26
CONECT      CAI    3 CAK  CAH  H27
CONECT      CAH    3 CAI  CAJ  H28
CONECT      CAJ    3 CAH  CAL  H29
CONECT      CAL    3 CBB  CAJ  H30
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 NE2
CONECT      H11    1 CBD
CONECT      H12    1 NAU
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 OAB
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAK
CONECT      H27    1 CAI
CONECT      H28    1 CAH
CONECT      H29    1 CAJ
CONECT      H30    1 CAL
END   
HET    1JO             59
HETNAM     1JO D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
FORMUL      1JO    C20 H29 N3 O6 S1

RESIDUE   1JP     58
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CBE  H10
CONECT      CBE    4 NE2  CBA  CAT  H11
CONECT      CBA    3 CBE  OAE  NAU
CONECT      OAE    1 CBA
CONECT      NAU    2 CBA  CAO
CONECT      CAO    3 NAU  CAX  H12
CONECT      CAX    3 CAO  OAF  OAB
CONECT      OAF    2 CAX  H13
CONECT      OAB    1 CAX
CONECT      CAT    4 CBE  S1   H14  H15
CONECT      S1     2 CAT  CAS
CONECT      CAS    4 S1   CBD  H16  H17
CONECT      CBD    4 CAS  OAH  CAR  H18
CONECT      OAH    2 CBD  H19
CONECT      CAR    4 CBD  CAP  H20  H21
CONECT      CAP    4 CAR  CBB  H22  H23
CONECT      CBB    3 CAP  CAL  CAM
CONECT      CAL    3 CBB  CAJ  H24
CONECT      CAJ    3 CAL  CAI  H25
CONECT      CAI    3 CAJ  CAK  H26
CONECT      CAK    3 CAI  CAM  H27
CONECT      CAM    3 CBB  CAK  H28
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 NE2
CONECT      H11    1 CBE
CONECT      H12    1 CAO
CONECT      H13    1 OAF
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CBD
CONECT      H19    1 OAH
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAL
CONECT      H25    1 CAJ
CONECT      H26    1 CAI
CONECT      H27    1 CAK
CONECT      H28    1 CAM
END   
HET    1JP             58
HETNAM     1JP D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-h
HETNAM   2 1JP ydroxy-4-phenylbutyl]-L-cysteinamide
FORMUL      1JP    C20 H27 N3 O7 S1

RESIDUE   1JQ     30
CONECT      CBC    4 CBS  CBV HBC1 HBC2
CONECT      CBS    3 CBC  CBA  OBK
CONECT      CBA    3 CBS  CBU  HBA
CONECT      OBK    2 CBS  NBG
CONECT      NBG    2 OBK  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBT    3 CBU  CAU  CAV
CONECT      CAU    3 CBT  CAO  HAU
CONECT      CAO    3 CAU  CAJ  HAO
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAV    3 CBT  CAP  HAV
CONECT      CBF    4 CBV HBF1 HBF2 HBF3
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      CBN    3 CBV  OAC  OX0
CONECT      OAC    1 CBN
CONECT      OX0    2 CBN  HX0
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBV    1 CBV
CONECT      HBA    1 CBA
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAO    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBF3    1 CBF
CONECT      HX0    1 OX0
END   
HET    1JQ             30
HETNAM     1JQ (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci
HETNAM   2 1JQ d
FORMUL      1JQ    C13 H13 N1 O3

RESIDUE   1JR     33
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C7   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C3   C10  H6
CONECT      C7     3 C4   C11  H7
CONECT      C8     3 C4   N17  H8
CONECT      C9     3 C11  N17  H9
CONECT      C10    3 C5   C6   C13
CONECT      C11    3 C7   C9   C16
CONECT      C12    3 C13  C14  C16
CONECT      C13    3 C10  C12  N18
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  N20  O21
CONECT      C16    4 C11  C12  N20  H10
CONECT      N17    2 C8   C9
CONECT      N18    3 C13  N19  H11
CONECT      N19    2 C14  N18
CONECT      N20    3 C15  C16  H12
CONECT      O21    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C16
CONECT      H11    1 N18
CONECT      H12    1 N20
END   
HET    1JR             33
HETNAM     1JR (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c
HETNAM   2 1JR ]pyrazol-6(2H)-one
FORMUL      1JR    C16 H12 N4 O1

RESIDUE   1JS     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     2 C8   C4
CONECT      C8     2 C7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C9   C13  H7
CONECT      C15    3 C12  O16  N17
CONECT      C20    4 C21  C18  H8   H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    3 C21  O23  N24
CONECT      C27    4 O28  C26  H12  H13
CONECT      O28    2 C27  H14
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 C20  N17  C29  H18
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H19
CONECT      C25    4 N24  C26  H20  H21
CONECT      C26    4 C27  C25  H22  H23
CONECT      C29    3 C18  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  O32  H24
CONECT      O32    2 N31  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 O28
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 N31
CONECT      H25    1 O32
END   
HET    1JS             56
HETNAM     1JS N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethy
HETNAM   2 1JS nyl)benzoyl]-L-glutamamide
FORMUL      1JS    C23 H25 N3 O5

RESIDUE   1JT     45
CONECT      C1     3 C2   C3   C20
CONECT      C2     3 C1   C4   C17
CONECT      C3     3 C1   C6   H1
CONECT      C4     3 C2   C5   H2
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C3   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     3 C5   C8   C10
CONECT      C10    4 N9   C11  H4   H5
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    4 C2   C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C1   C19  H15  H16
CONECT      O21    2 C14  C22
CONECT      C22    4 O21  H17  H18  H19
CONECT      C23    4 C13  H20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
END   
HET    1JT             45
HETNAM     1JT 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naph
HETNAM   2 1JT tho[2,3-d]imidazole
FORMUL      1JT    C20 H22 N2 O1

RESIDUE   1JU     41
CONECT      C1     4 C2   N12  H1   H2
CONECT      C2     3 C1   C16  C17
CONECT      C3     4 C4   C5   H3   H4
CONECT      C4     3 C3   C8   C10
CONECT      C5     4 C3   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C8   C11  H11
CONECT      C10    3 C4   C14  H12
CONECT      C11    3 C9   N12  C14
CONECT      N12    3 C1   C11  C13
CONECT      C13    3 N12  N15  H13
CONECT      C14    3 C10  C11  N15
CONECT      N15    2 C13  C14
CONECT      C16    3 C2   C23  H14
CONECT      C17    3 C2   C22  H15
CONECT      O18    2 C19  C20
CONECT      C19    3 O18  C22  C23
CONECT      C20    4 O18  O21  H16  H18
CONECT      O21    2 C20  C22
CONECT      C22    3 C17  C19  O21
CONECT      C23    3 C16  C19  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C20
END   
HET    1JU             41
HETNAM     1JU 1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-na
HETNAM   2 1JU phtho[2,3-d]imidazole
FORMUL      1JU    C19 H18 N2 O2

RESIDUE   1JV     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   O4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      O4     2 C2   H7
CONECT      C5     4 C2   N6   H8   H9
CONECT      N6     3 C5   C7   N10
CONECT      C7     3 N6   C8   H10
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N10  H11
CONECT      N10    2 N6   C9
CONECT      C11    3 C8   C12  C34
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  O16  C34
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    3 C18  C20  S23
CONECT      C20    3 C14  C19  N21
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  S23  C24
CONECT      S23    2 C19  C22
CONECT      C24    3 C22  N25  N28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  H18
CONECT      N27    2 C26  N28
CONECT      N28    3 C24  N27  C29
CONECT      C29    4 N28  C30  H19  H20
CONECT      C30    4 C29  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      C34    3 C11  C15  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C26
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C34
END   
HET    1JV             55
HETNAM     1JV 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-tri
HETNAM   2 1JV azol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol
HETNAM   3 1JV -8-yl}-1H-pyrazol-1-yl)propan-2-ol
FORMUL      1JV    C22 H21 F3 N6 O2 S1

RESIDUE   1JW     23
CONECT      C01    4 C02  C05  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  O04  H5   H6
CONECT      O04    2 C03  H7
CONECT      C05    4 C01  C06  H8   H9
CONECT      C06    4 C05  C07  O09  H10
CONECT      C07    4 C06  O08  H11  H12
CONECT      O08    2 C07  H13
CONECT      O09    2 C06  H14
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 O04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 O08
CONECT      H14    1 O09
END   
HET    1JW             23
HETSYN     1JW (-)-1,2,6-Hexanetriol; 6999990
HETNAM     1JW (2S)-hexane-1,2,6-triol
FORMUL      1JW    C6 H14 O3

RESIDUE   1JX     21
CONECT      O      1 C
CONECT      C      3 O    NAG  CA
CONECT      NAG    3 C    CAK  H1
CONECT      CAK    3 NAG  NAF  CAJ
CONECT      NAF    2 CAK  CAD
CONECT      CAD    3 NAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAJ  H4
CONECT      CAJ    3 CAK  CAE  N
CONECT      N      3 CAJ  CA   H5
CONECT      CA     4 C    N    CB   H6
CONECT      CB     4 CA   H7   H8   H9
CONECT      H1     1 NAG
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CB
END   
HET    1JX             21
HETNAM     1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
FORMUL      1JX    C8 H9 N3 O1

RESIDUE   1JY     80
CONECT      OAF    1 CBI
CONECT      CBI    3 OAF  NBA  CBR
CONECT      NBA    2 CBI  CBL
CONECT      CBL    3 NBA  CAT  NBB
CONECT      CAT    4 CBL  OAH  H1   H2
CONECT      OAH    2 CAT  H3
CONECT      NBB    3 CBL  CBM  H4
CONECT      CBM    3 NBB  CBR  CAN
CONECT      CBR    3 CBI  CBM  CAO
CONECT      CAO    3 CBR  CBN  H5
CONECT      CAN    3 CBM  CBK  H6
CONECT      CBK    3 CAN  CBN  CAV
CONECT      CBN    3 CAO  CBK  CBO
CONECT      CAV    4 CBK  CAM  H7   H8
CONECT      CAM    4 CAV  CBO  H9   H10
CONECT      CBO    4 CBN  CAM  NBU  H11
CONECT      NBU    3 CBO  CAU  CBQ
CONECT      CAU    4 NBU  CAL  H12  H13
CONECT      CAL    2 CAU  CAA
CONECT      CAA    2 CAL  H14
CONECT      CBQ    3 NBU  CAS  CAR
CONECT      CAS    3 CBQ  CAQ  H15
CONECT      CAQ    3 CAS  CBP  H16
CONECT      CAR    3 CBQ  CAP  H17
CONECT      CAP    3 CAR  CBP  H18
CONECT      CBP    3 CAQ  CAP  CBJ
CONECT      CBJ    3 CBP  OAG  NBD
CONECT      OAG    1 CBJ
CONECT      NBD    3 CBJ  CBT  H19
CONECT      CBT    4 NBD  CBG  CAZ  H20
CONECT      CBG    3 CBT  OAD  OAK
CONECT      OAD    2 CBG  H21
CONECT      OAK    1 CBG
CONECT      CAZ    4 CBT  CAX  H22  H23
CONECT      CAX    4 CAZ  CBH  H24  H25
CONECT      CBH    3 CAX  OAE  N
CONECT      OAE    1 CBH
CONECT      N      3 CBH  CA   H26
CONECT      CA     4 N    C    CB   H27
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H28
CONECT      CB     4 CA   CG   H29  H30
CONECT      CG     4 CB   CD   H31  H32
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H33
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 OAH
CONECT      H4     1 NBB
CONECT      H5     1 CAO
CONECT      H6     1 CAN
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CBO
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAA
CONECT      H15    1 CAS
CONECT      H16    1 CAQ
CONECT      H17    1 CAR
CONECT      H18    1 CAP
CONECT      H19    1 NBD
CONECT      H20    1 CBT
CONECT      H21    1 OAD
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CAX
CONECT      H25    1 CAX
CONECT      H26    1 N
CONECT      H27    1 CA
CONECT      H28    1 OXT
CONECT      H29    1 CB
CONECT      H30    1 CB
CONECT      H31    1 CG
CONECT      H32    1 CG
CONECT      H33    1 OE2
END   
HET    1JY             80
HETNAM     1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-
HETNAM   2 1JY 1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}b
HETNAM   3 1JY enzoyl)-L-gamma-glutamyl-D-glutamic acid
FORMUL      1JY    C32 H33 N5 O10

RESIDUE   1JZ     23
CONECT      C10    3 N3   N4   N5
CONECT      C12    3 C6   C11  H12
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     4 O2   C6   H5   H5A
CONECT      O2     2 C5   HO2
CONECT      C6     3 C12  C7   C5
CONECT      C9     3 C8   C11  N3
CONECT      C11    3 C12  C9   H11
CONECT      N3     3 C10  C9   HN3
CONECT      N4     3 C10  HN4 HN4A
CONECT      N5     2 C10  HN5
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
END   
HET    1JZ             23
HETNAM     1JZ 1-[4-(hydroxymethyl)phenyl]guanidine
FORMUL      1JZ    C8 H11 N3 O1

RESIDUE   1K0     49
CONECT      O1     2 C1   C2
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 O1   C3   C20
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   O2   C6
CONECT      N1     3 C7   C8   H5
CONECT      C5     4 O2   H6   H7   H8
CONECT      O2     2 C4   C5
CONECT      C6     3 C4   C7   C19
CONECT      O3     2 C13  C14
CONECT      N2     2 C8   C19
CONECT      C7     3 N1   C6   O5
CONECT      C8     3 N1   N2   C9
CONECT      O4     2 C15  H9
CONECT      O5     1 C7
CONECT      C9     3 C8   C18  C10
CONECT      C18    3 C9   C16  H10
CONECT      C16    3 C18  C17  C13
CONECT      C17    4 C16  H11  H12  H13
CONECT      C13    3 O3   C16  C11
CONECT      C14    4 O3   C15  H14  H15
CONECT      C15    4 O4   C14  H16  H17
CONECT      C11    3 C13  C12  C10
CONECT      C12    4 C11  H18  H19  H20
CONECT      C10    3 C9   C11  H21
CONECT      C19    3 C6   N2   C20
CONECT      C20    3 C2   C19  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 O4
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C10
CONECT      H22    1 C20
END   
HET    1K0             49
HETNAM     1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethox
HETNAM   2 1K0 yquinazolin-4(3H)-one
FORMUL      1K0    C20 H22 N2 O5

RESIDUE   1K1    149
CONECT      C1     4 C2   C19  O10  H1
CONECT      C2     4 C1   O1   H2   H3
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   O2   C4
CONECT      O2     1 C3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  H32  H33  H34
CONECT      C19    4 C1   O3   H35  H36
CONECT      O3     2 C19  P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   H37
CONECT      O6     2 P1   C20
CONECT      C20    4 O6   C21  H38  H39
CONECT      C21    4 C20  O7   C22  H40
CONECT      O7     2 C21  H41
CONECT      C22    4 C21  O8   H42  H43
CONECT      O8     2 C22  C23
CONECT      C23    3 O8   O9   C24
CONECT      O9     1 C23
CONECT      C24    4 C23  N1   C25  H44
CONECT      N1     3 C24  H45  H46
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  N2   H54  H55
CONECT      N2     3 C28  H56  H57
CONECT      O10    2 C1   C29
CONECT      C29    3 O10  O11  C30
CONECT      O11    1 C29
CONECT      C30    4 C29  C31  H59  H60
CONECT      C31    4 C30  C32  H61  H62
CONECT      C32    4 C31  C33  H63  H64
CONECT      C33    4 C32  C34  H65  H66
CONECT      C34    4 C33  C35  H67  H68
CONECT      C35    4 C34  C36  H69  H70
CONECT      C36    4 C35  C37  H71  H72
CONECT      C37    3 C36  C38  H73
CONECT      C38    3 C37  C39  H74
CONECT      C39    4 C38  C40  H75  H76
CONECT      C40    4 C39  C41  H77  H78
CONECT      C41    4 C40  C42  H79  H80
CONECT      C42    4 C41  C43  H81  H82
CONECT      C43    4 C42  C44  H83  H47
CONECT      C44    4 C43  C45  H84  H58
CONECT      C45    4 C44  C46  H85  H86
CONECT      C46    4 C45  H87  H88  H89
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 O5
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 O7
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C24
CONECT      H45    1 N1
CONECT      H46    1 N1
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 N2
CONECT      H57    1 N2
CONECT      H59    1 C30
CONECT      H60    1 C30
CONECT      H61    1 C31
CONECT      H62    1 C31
CONECT      H63    1 C32
CONECT      H64    1 C32
CONECT      H65    1 C33
CONECT      H66    1 C33
CONECT      H67    1 C34
CONECT      H68    1 C34
CONECT      H69    1 C35
CONECT      H70    1 C35
CONECT      H71    1 C36
CONECT      H72    1 C36
CONECT      H73    1 C37
CONECT      H74    1 C38
CONECT      H75    1 C39
CONECT      H76    1 C39
CONECT      H77    1 C40
CONECT      H78    1 C40
CONECT      H79    1 C41
CONECT      H80    1 C41
CONECT      H81    1 C42
CONECT      H82    1 C42
CONECT      H83    1 C43
CONECT      H84    1 C44
CONECT      H85    1 C45
CONECT      H86    1 C45
CONECT      H87    1 C46
CONECT      H88    1 C46
CONECT      H89    1 C46
CONECT      H47    1 C43
CONECT      H58    1 C44
END   
HET    1K1            149
HETNAM     1K1 [(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-ox
HETNAM   2 1K1 idanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoylo
HETNAM   3 1K1 xy-propan-2-yl] (E)-octadec-9-enoate
FORMUL      1K1    C46 H89 N2 O11 P

RESIDUE   1K2     50
CONECT      C10    3 C5   C9   H40
CONECT      C11    3 O12  C13  N1
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C29
CONECT      C15    3 C16  C14 CL30
CONECT      C16    3 C15  C17  H42
CONECT      C17    3 C16  C18  C29
CONECT      C18    4 C17  O19  H44  H43
CONECT      C20    3 C21  C28  O19
CONECT      C21    3 C20  C22  H45
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  N24  N27
CONECT      C25    3 C26  N24  H47
CONECT      C26    3 C22  C25  H48
CONECT      C28    3 C20  N27  H49
CONECT      N1     3 C11  C2   H31
CONECT      C2     4 N1   C3   C4   H32
CONECT      C3     4 C2   C4   C5   H33
CONECT      C4     4 C2   C3   H34  H35
CONECT      C5     3 C10  C3   C6
CONECT      C6     3 C5   C7   H36
CONECT      C7     3 C6   C8   H37
CONECT      C8     3 C7   C9   H38
CONECT      C9     3 C10  C8   H39
CONECT      C14    3 C13  C15  H41
CONECT      O19    2 C18  C20
CONECT      N24    3 C23  C25  H46
CONECT      N27    2 C23  C28
CONECT      C29    3 C13  C17  H50
CONECT     CL30    1 C15
CONECT      H40    1 C10
CONECT      H42    1 C16
CONECT      H44    1 C18
CONECT      H43    1 C18
CONECT      H45    1 C21
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C28
CONECT      H31    1 N1
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H38    1 C8
CONECT      H39    1 C9
CONECT      H41    1 C14
CONECT      H46    1 N24
CONECT      H50    1 C29
END   
HET    1K2             50
HETNAM     1K2 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrol
HETNAM   2 1K2 o[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
FORMUL      1K2    C24 H20 Cl N3 O2

RESIDUE   1K3     57
CONECT      C24    4 O1   H1   H2   H3
CONECT      O1     2 C24  C10
CONECT      C10    3 O1   C9   C11
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C9   C7   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C7   H7
CONECT      C7     3 C8   C12  C3
CONECT      C3     3 C7   C2   N1
CONECT      C2     3 C3   C1   H8
CONECT      N1     3 C3   N2   C4
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   N3   N4
CONECT      N3     2 C6   C4
CONECT      C4     3 N1   N3   C5
CONECT      C5     3 C4   C1   H9
CONECT      C1     3 C2   C5   H10
CONECT      N4     3 C6   C13  H11
CONECT      C13    3 N4   C18  C14
CONECT      C18    3 C13  C17  H12
CONECT      C17    3 C18  C16  H13
CONECT      C16    3 C17  C15  N5
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      N5     3 C16  C22  C19
CONECT      C22    4 N5   C21  H16  H17
CONECT      C21    4 C22  N6   H18  H19
CONECT      N6     3 C21  C23  C20
CONECT      C23    4 N6   H21  H22  H23
CONECT      C20    4 N6   C19  H24  H25
CONECT      C19    4 N5   C20  H26  H27
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C2
CONECT      H9     1 C5
CONECT      H10    1 C1
CONECT      H11    1 N4
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C19
CONECT      H27    1 C19
END   
HET    1K3             57
HETNAM     1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl
HETNAM   2 1K3 ][1,2,4]triazolo[1,5-a]pyridin-2-amine
FORMUL      1K3    C24 H26 N6 O1

RESIDUE   1K4     46
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CAG  H3   H4
CONECT      CAG    4 CB   OAD  H5   H6
CONECT      OAD    2 CAG  H7
CONECT      N      3 CA   CAQ  H8
CONECT      CAQ    3 N    OAB  CAN
CONECT      OAB    1 CAQ
CONECT      CAN    4 CAQ  CAM  H9   H10
CONECT      CAM    4 CAN  CAL  H11  H12
CONECT      CAL    4 CAM  CAK  H13  H14
CONECT      CAK    4 CAL  CAJ  H15  H16
CONECT      CAJ    4 CAK  CAI  H17  H18
CONECT      CAI    4 CAJ  CAH  H19  H20
CONECT      CAH    4 CAI  CAF  H21  H22
CONECT      CAF    4 CAH  CAA  H23  H24
CONECT      CAA    4 CAF  H25  H26  H27
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 OAD
CONECT      H8     1 N
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H19    1 CAI
CONECT      H20    1 CAI
CONECT      H21    1 CAH
CONECT      H22    1 CAH
CONECT      H23    1 CAF
CONECT      H24    1 CAF
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAA
END   
HET    1K4             46
HETNAM     1K4 N-decanoyl-L-homoserine
FORMUL      1K4    C14 H27 N1 O4

RESIDUE   1K5     30
CONECT      C10    3 N07  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C10  C06  C16
CONECT      C08    3 C05  C09  O15
CONECT      C09    3 C10  C08  C12
CONECT      C11    3 C10  C14  H6
CONECT      C12    3 C13  C09  H7
CONECT      C14    3 C13  C11  H8
CONECT      O15    1 C08
CONECT      C16    4 N07  C19  H9   H10
CONECT      O17    2 C19  H11
CONECT      O18    1 C19
CONECT      C19    3 C16  O17  O18
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 O17
END   
HET    1K5             30
HETNAM     1K5 (9-oxoacridin-10(9H)-yl)acetic acid
FORMUL      1K5    C15 H11 N1 O3

RESIDUE   1K6     26
CONECT      O40    1 C39
CONECT      C39    3 O40  C34  H2
CONECT      C34    4 C39  C35  C32  H4
CONECT      C35    4 C34  C37  C36  H5
CONECT      C37    4 C35  C38  H6   H7
CONECT      C38    4 C37  H8   H9   H10
CONECT      C36    4 C35  H11  H12  H13
CONECT      C32    4 C34  O33  C30  H14
CONECT      O33    2 C32  H15
CONECT      C30    3 C32  O31  OXT
CONECT      O31    1 C30
CONECT      H2     1 C39
CONECT      H4     1 C34
CONECT      H5     1 C35
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C38
CONECT      H9     1 C38
CONECT      H10    1 C38
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C36
CONECT      H14    1 C32
CONECT      H15    1 O33
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    1K6             26
HETNAM     1K6 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid
FORMUL      1K6    C8 H14 O4

RESIDUE   1K7     35
CONECT      N29    3 C28  H22  H1
CONECT      C28    4 N29  C27  C26  H23
CONECT      C27    4 C28  C26  H24  H25
CONECT      C26    4 C28  C27  C25  H26
CONECT      C25    4 C26  C9   H27  H28
CONECT      C9     4 C25  C8   N10  H29
CONECT      C8     4 C9   C7   H30  H3
CONECT      C7     4 C8   C6   H31  H4
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H32
CONECT      C2     3 C1   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C4     3 C3   C5   H35
CONECT      C5     3 C6   C4   H36
CONECT      N10    3 C9   H37  H2
CONECT      H22    1 N29
CONECT      H23    1 C28
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C26
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C9
CONECT      H30    1 C8
CONECT      H31    1 C7
CONECT      H32    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 N10
CONECT      H2     1 N10
CONECT      H1     1 N29
CONECT      H3     1 C8
CONECT      H4     1 C7
END   
HET    1K7             35
HETNAM     1K7 (1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-a
HETNAM   2 1K7 mine
FORMUL      1K7    C13 H20 N2

RESIDUE   1K8     31
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      C3     3 C6   C11  H5
CONECT      C4     4 C5   N3   H6   H7
CONECT      C5     4 C4   N1   H8   H9
CONECT      C6     3 C3   C7   H10
CONECT      C8     3 N3   C9   N13
CONECT      C10    3 C9   C11  H11
CONECT      C12    3 C13  C11  N13
CONECT      C13    3 C12  C7   H12
CONECT      N1     3 C1   C5   H13
CONECT      N3     3 C2   C4   C8
CONECT      C9     3 C8   C10  CL1
CONECT      C11    3 C3   C10  C12
CONECT      N13    2 C8   C12
CONECT      CL1    1 C9
CONECT      C7     3 C6   C13  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 N1
CONECT      H15    1 C7
END   
HET    1K8             31
HETSYN     1K8 BDM88855; 153987774
HETNAM     1K8 3-chloranyl-2-piperazin-1-yl-quinoline
FORMUL      1K8    C13 H14 Cl1 N3

RESIDUE   1K9     50
CONECT      FAD    1 CBE
CONECT      CBE    4 FAD  FAE  FAF  CAZ
CONECT      FAE    1 CBE
CONECT      FAF    1 CBE
CONECT      CAZ    3 CBE  CAO  CAJ
CONECT      CAO    3 CAZ  CAX  H1
CONECT      CAJ    3 CAZ  CAG  H2
CONECT      CAG    3 CAJ  CAI  H3
CONECT      CAI    3 CAG  CAX  H4
CONECT      CAX    3 CAO  CAI  NAS
CONECT      NAS    3 CAX  CAW  H5
CONECT      CAW    3 NAS  OAA  NAT
CONECT      OAA    1 CAW
CONECT      NAT    3 CAW  CBB  H6
CONECT      CBB    3 NAT  CAP  CBC
CONECT      CAP    3 CBB  CBA  H7
CONECT      CBA    3 CAP  SBF  CAL
CONECT      SBF    4 CBA  OAB  OAC  NAU
CONECT      OAB    1 SBF
CONECT      OAC    1 SBF
CONECT      NAU    3 SBF  CBD  H8
CONECT      CBD    4 NAU  CAQ  CAR  H9
CONECT      CAQ    4 CBD  CAR  H10  H11
CONECT      CAR    4 CBD  CAQ  H12  H13
CONECT      CAL    3 CBA  CAM  H14
CONECT      CAM    3 CAL  CBC  H15
CONECT      CBC    3 CBB  CAM  CAY
CONECT      CAY    3 CBC  CAK  CAN
CONECT      CAK    3 CAY  CAH  H16
CONECT      CAH    3 CAK  SAV  H17
CONECT      SAV    2 CAH  CAN
CONECT      CAN    3 CAY  SAV  H18
CONECT      H1     1 CAO
CONECT      H2     1 CAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 NAS
CONECT      H6     1 NAT
CONECT      H7     1 CAP
CONECT      H8     1 NAU
CONECT      H9     1 CBD
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAK
CONECT      H17    1 CAH
CONECT      H18    1 CAN
END   
HET    1K9             50
HETNAM     1K9 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[
HETNAM   2 1K9 3-(trifluoromethyl)phenyl]urea
FORMUL      1K9    C21 H18 F3 N3 O3 S2

RESIDUE   1KA     15
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H2   H3
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   O4   H6   H7
CONECT      O4     2 C4   H8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 O4
END   
HET    1KA             15
HETNAM     1KA (2-hydroxyethoxy)acetaldehyde
FORMUL      1KA    C4 H8 O3

RESIDUE   1KC     26
CONECT      CAS    4 CBA  CBI  H1   H2
CONECT      CBA    3 CAS  OAH  OXT
CONECT      OAH    1 CBA
CONECT      OAX    2 CBI  H3
CONECT      CBI    4 CAS  OAX  CAO  H35
CONECT      CAO    3 CBI  CAM  H36
CONECT      CAM    3 CAO  CAP  H38
CONECT      CAP    4 CAM  CAQ  H40  H41
CONECT      CAQ    4 CAP  SAY  H42  H43
CONECT      SAY    2 CAQ  CAB
CONECT      CAB    4 SAY  H44  H45  H46
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H35    1 CBI
CONECT      H36    1 CAO
CONECT      H38    1 CAM
CONECT      H40    1 CAP
CONECT      H41    1 CAP
CONECT      H42    1 CAQ
CONECT      H43    1 CAQ
CONECT      H44    1 CAB
CONECT      H45    1 CAB
CONECT      H46    1 CAB
CONECT      H3     1 OAX
CONECT      OXT    2 CBA  HXT
CONECT      HXT    1 OXT
END   
HET    1KC             26
HETNAM     1KC (3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
FORMUL      1KC    C8 H14 O3 S1

RESIDUE   1KD     73
CONECT      C28    3 C29  C33  N27
CONECT      C26    4 C23  N27  H1   H2
CONECT      C25    4 C24  N20  H3   H4
CONECT      C24    4 C25  C23  H5   H6
CONECT      C11    4 C03  O12  H7   H8
CONECT      C10    4 C07  H9   H10  H11
CONECT      C17    3 C18  C16  H12
CONECT      C18    3 C17  C19  H13
CONECT      C16    3 C17  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  C19
CONECT      C13    4 C14  O12  H16  H17
CONECT      C23    4 C26  C24  C22  C29
CONECT      C19    3 C18  C14  H18
CONECT      C21    4 C22  N20  H19  H20
CONECT      C22    4 C23  C21  H21  H22
CONECT      C02    3 C03  N20  O01
CONECT      C03    4 C11  C02  N04  H23
CONECT      C05    3 C07  N04  O06
CONECT      C07    4 C10  C05  C09  N08
CONECT      C09    4 C07  H24  H25  H26
CONECT      C29    3 C28  C23  C30
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C30  C32  H28
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C28  C32  H30
CONECT      C37    4 S34  H31  H32  H33
CONECT      N04    3 C03  C05  H34
CONECT      N08    3 C07  H35  H36
CONECT      N20    3 C25  C21  C02
CONECT      N27    3 C28  C26  S34
CONECT      O01    1 C02
CONECT      O06    1 C05
CONECT      O12    2 C11  C13
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      S34    4 C37  N27  O35  O36
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C03
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C09
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 N04
CONECT      H35    1 N08
CONECT      H36    1 N08
END   
HET    1KD             73
HETNAM     1KD 1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-se
HETNAM   2 1KD ryl)-1,2-dihydrospiro[indole-3,4'-piperidine]
FORMUL      1KD    C27 H36 N4 O5 S1

RESIDUE   1KE     25
CONECT      CL1    1 C9
CONECT      C9     3 CL1  C10  C8
CONECT      C10    3 C9   C11  H1
CONECT      C11    3 C10  I1   C12
CONECT      I1     1 C11
CONECT      C12    3 C11  N13  H2
CONECT      N13    2 C12  C8
CONECT      C8     3 C9   N13  N3
CONECT      N3     3 C8   C2   C4
CONECT      C2     4 N3   C1   H3   H4
CONECT      C1     4 C2   N1   H5   H6
CONECT      C4     4 N3   C5   H7   H8
CONECT      C5     4 C4   N1   H9   H10
CONECT      N1     3 C1   C5   H11
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 N1
END   
HET    1KE             25
HETSYN     1KE BDM88832
HETNAM     1KE 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine
FORMUL      1KE    C9 H11 Cl1 I1 N3

RESIDUE   1KF     60
CONECT      C4     4 C5   C6   C3   H34
CONECT      C5     4 C4   H38  H37  H39
CONECT      C6     4 C4   C7   H41  H40
CONECT      C7     4 C6   C8   H42  H43
CONECT      C8     4 C7   O9   H45  H44
CONECT      C10    3 C15  O9   C11
CONECT      C13    3 C14  C12  H48
CONECT      C15    3 C10  C14  C16
CONECT      C20    3 C21  C19  H52
CONECT      C21    3 C20  C22  H53
CONECT      C22    3 C21  C27  C23
CONECT      C28    3 C19  C27  H55
CONECT      O33    1 C2
CONECT      C2     3 O33  O1   C3
CONECT      O1     2 C2   H1
CONECT      C3     4 C4   C2   H36  H35
CONECT      O9     2 C8   C10
CONECT      C14    3 C13  C15  H49
CONECT      C12    3 C13  C11  H47
CONECT      C11    3 C10  C12  H46
CONECT      C16    4 C15  N17  H51  H50
CONECT      N17    3 C16  C31  C18
CONECT      C31    3 N17  C32  C30
CONECT      C32    4 C31  H57  H59  H58
CONECT      C30    3 C31  N29  H56
CONECT      N29    2 C30  C18
CONECT      C18    3 N17  N29  C19
CONECT      C19    3 C20  C28  C18
CONECT      C27    3 C22  C28  H54
CONECT      C23    4 C22  F26  F25  F24
CONECT      F26    1 C23
CONECT      F25    1 C23
CONECT      F24    1 C23
CONECT      H34    1 C4
CONECT      H38    1 C5
CONECT      H37    1 C5
CONECT      H39    1 C5
CONECT      H41    1 C6
CONECT      H40    1 C6
CONECT      H42    1 C7
CONECT      H43    1 C7
CONECT      H45    1 C8
CONECT      H44    1 C8
CONECT      H48    1 C13
CONECT      H52    1 C20
CONECT      H53    1 C21
CONECT      H55    1 C28
CONECT      H1     1 O1
CONECT      H36    1 C3
CONECT      H35    1 C3
CONECT      H49    1 C14
CONECT      H47    1 C12
CONECT      H46    1 C11
CONECT      H51    1 C16
CONECT      H50    1 C16
CONECT      H57    1 C32
CONECT      H59    1 C32
CONECT      H58    1 C32
CONECT      H56    1 C30
CONECT      H54    1 C27
END   
HET    1KF             60
HETNAM     1KF (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phe
HETNAM   2 1KF nyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
FORMUL      1KF    C25 H27 F3 N2 O3

RESIDUE   1KG     82
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C22  H4
CONECT      C3     4 C2   C4   C21  H5
CONECT      C4     4 C3   C5   C6   C19
CONECT      C5     4 C4   H6   H7   H8
CONECT      C6     4 C4   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C18  H13
CONECT      C9     4 C8   C10  C11  C15
CONECT      C10    4 C9   H14  H15  H16
CONECT      C11    4 C9   C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 C12  O1   C14  H21
CONECT      O1     2 C13  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    3 C9   C14  C16
CONECT      C16    3 C15  C17  H25
CONECT      C17    4 C16  C18  H26  H27
CONECT      C18    4 C8   C17  C19  H28
CONECT      C19    4 C4   C18  C20  H29
CONECT      C20    4 C19  C21  H30  H31
CONECT      C21    4 C3   C20  O2   H32
CONECT      O2     2 C21  C22
CONECT      C22    4 C2   O2   C23  H33
CONECT      C23    4 C22  C24  H34  H35
CONECT      C24    4 C23  C25  H36  H37
CONECT      C25    4 C24  C26  C27  H38
CONECT      C26    4 C25  H39  H40  H41
CONECT      C27    4 C25  O3   H42  H43
CONECT      O3     2 C27  C28
CONECT      C28    3 O3   O4   C29
CONECT      O4     1 C28
CONECT      C29    4 C28  C30  H44  H45
CONECT      C30    4 C29  H46  H47  H48
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 O1
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C29
CONECT      H45    1 C29
CONECT      H46    1 C30
CONECT      H47    1 C30
CONECT      H48    1 C30
END   
HET    1KG             82
HETNAM     1KG (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propan
HETNAM   2 1KG oate
FORMUL      1KG    C30 H48 O4

RESIDUE   1KH     27
CONECT      O5     2 C4   H1
CONECT      C4     4 O5   O4   C3   H14
CONECT      O4     2 C4   H2
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   H4
CONECT      C2     4 C3   O2   C1   H5
CONECT      O2     2 C2   H6
CONECT      C1     4 C2   O1   C1P  H7
CONECT      O1     2 C1   H8
CONECT      C1P    4 C1   AS   H9   H10
CONECT      AS     4 C1P  O2P  O4P  O3P
CONECT      O2P    1 AS
CONECT      O4P    2 AS   H12
CONECT      O3P    2 AS   H13
CONECT      H1     1 O5
CONECT      H2     1 O4
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C2
CONECT      H6     1 O2
CONECT      H7     1 C1
CONECT      H8     1 O1
CONECT      H9     1 C1P
CONECT      H10    1 C1P
CONECT      H12    1 O4P
CONECT      H13    1 O3P
CONECT      H14    1 C4
END   
HET    1KH             27
HETNAM     1KH arsenoribose
FORMUL      1KH    C5 H13 As1 O8

RESIDUE   1KI     50
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C28
CONECT      C03    3 C02  N04  C12
CONECT      C05    4 C06  N04  H4   H5
CONECT      C06    4 C05  O07  H6   H7
CONECT      C16    3 C17  N15  S27
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H12
CONECT      N04    3 C03  C05  C11
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  C09  H13  H14
CONECT      C09    4 C08  F10  H15  H16
CONECT      C11    4 N04  H17  H18  H19
CONECT      C12    3 C03  C13  H20
CONECT      C13    3 C12  C14  S27
CONECT      C14    3 C13  N15  C28
CONECT      N15    2 C16  C14
CONECT      C21    3 C20  C23  BR2
CONECT      C23    3 C21  O24  C25
CONECT      O24    2 C23  H21
CONECT      C25    3 C23  C26  H22
CONECT      C26    3 C19  C25  H23
CONECT      S27    2 C16  C13
CONECT      C28    3 C02  C14  H24
CONECT      BR2    1 C21
CONECT      F10    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C17
CONECT      H10    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 O24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C28
END   
HET    1KI             50
HETNAM     1KI 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-m
HETNAM   2 1KI ethyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phe
HETNAM   3 1KI nol
FORMUL      1KI    C21 H22 Br F N2 O2 S

RESIDUE   1KJ     30
CONECT      OA2    2 C    H1
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H13
CONECT      NH1    3 CZ   OH   H15
CONECT      OH     2 NH1  C1
CONECT      C1     4 OH   H16  H17  H18
CONECT      H1     1 OA2
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH2
CONECT      H15    1 NH1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
END   
HET    1KJ             30
HETNAM     1KJ N~5~-(N-methoxycarbamimidoyl)-L-ornithine
FORMUL      1KJ    C7 H16 N4 O3

RESIDUE   1KK     39
CONECT      C02    3 C03  N01  N23
CONECT      C03    3 C02  C04  N20
CONECT      C04    3 C03  N05  N21
CONECT      C06    4 C07  N05  H1   H2
CONECT      C07    4 C06  C08  H3   H4
CONECT      C08    4 C07  O09  H5   H6
CONECT      C10    4 C11  C16  O09  H7
CONECT      C11    4 C10  P12  H8   H9
CONECT      C16    3 C10  O17  O18
CONECT      C19    3 N05  N20  H10
CONECT      C22    3 N21  N23  H11
CONECT      N01    3 C02  H12  H13
CONECT      N05    3 C04  C06  C19
CONECT      N20    2 C03  C19
CONECT      N21    2 C04  C22
CONECT      N23    2 C02  C22
CONECT      O09    2 C08  C10
CONECT      O13    1 P12
CONECT      O14    2 P12  H14
CONECT      O15    2 P12  H15
CONECT      O17    2 C16  H16
CONECT      O18    1 C16
CONECT      P12    4 C11  O13  O14  O15
CONECT      H1     1 C06
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C19
CONECT      H11    1 C22
CONECT      H12    1 N01
CONECT      H13    1 N01
xxCONECT      H14    1 O14
xxCONECT      H15    1 O15
CONECT      H16    1 O17
END   
HET    1KK             39
HETNAM     1KK (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopro
HETNAM   2 1KK panoic acid
FORMUL      1KK    C11 H16 N5 O6 P1

RESIDUE   1KL     55
CONECT      C1     3 C2   C4   C8
CONECT      C2     2 C1   N3
CONECT      C4     3 C1   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C7
CONECT      C7     4 O6   H1   H2   H3
CONECT      C8     3 C1   N9   S12
CONECT      C10    3 C11  N9   O13
CONECT      C11    4 C10  S12  H4   H5
CONECT      C14    3 C15  C19  N9
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C20    3 C17  O21  N22
CONECT      N3     1 C2
CONECT      N9     3 C8   C10  C14
CONECT      S12    2 C8   C11
CONECT      O13    1 C10
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H10
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H13
CONECT      C28    3 C23  C27  H14
CONECT      C29    4 C26  C30  C31  C32
CONECT      C30    4 C29  H15  H16  H17
CONECT      C31    4 C29  H18  H19  H20
CONECT      C32    4 C29  H21  H22  H23
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 N22
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    1KL             55
HETNAM     1KL methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl
HETNAM   2 1KL }-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
FORMUL      1KL    C24 H23 N3 O4 S1

RESIDUE   1KM     29
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   SAJ  H6   H7
CONECT      SAJ    2 CB   CAN
CONECT      CAN    4 SAJ  PAO  CAL  H8
CONECT      PAO    4 CAN  OAG  OAH  OAF
CONECT      OAG    2 PAO  H9
CONECT      OAH    1 PAO
CONECT      OAF    2 PAO  H10
CONECT      CAL    4 CAN  CAA  OAE  H11
CONECT      CAA    4 CAL  H12  H13  H14
CONECT      OAE    2 CAL  H15
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAN
xxCONECT      H9     1 OAG
xxCONECT      H10    1 OAF
CONECT      H11    1 CAL
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 OAE
END   
HET    1KM             29
HETNAM     1KM (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]
HETNAM   2 1KM sulfanyl-propanoic acid
FORMUL      1KM    C6 H14 N1 O6 P1 S1

RESIDUE   1KN     33
CONECT      CAP    4 OAO  H1   H2   H3
CONECT      OAO    2 CAP  CAL
CONECT      CAL    3 OAO  CAM  CAK
CONECT      CAM    3 CAL  CAN  H4
CONECT      CAN    3 CAM  CAI  H5
CONECT      CAK    3 CAL  CAJ  H6
CONECT      CAJ    3 CAK  CAI  H7
CONECT      CAI    3 CAN  CAJ  CAC
CONECT      CAC    4 CAI  NAD  CAB  H8
CONECT      NAD    3 CAC  CAE  H9
CONECT      CAE    4 NAD  CAF  CAA  H11
CONECT      CAF    4 CAE  H12  H13  H14
CONECT      CAA    4 CAE  OAH  CAB  H15
CONECT      OAH    2 CAA  H16
CONECT      CAB    4 CAC  CAA  OAG  H17
CONECT      OAG    2 CAB  H18
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAC
CONECT      H9     1 NAD
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAA
CONECT      H16    1 OAH
CONECT      H17    1 CAB
CONECT      H18    1 OAG
END   
HET    1KN             33
HETSYN     1KN N-desmethyl-4-epi-(+)-Codonopsinine
HETNAM     1KN (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3
HETNAM   2 1KN ,4-diol
FORMUL      1KN    C12 H17 N1 O3

RESIDUE   1KO     45
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  N04  H1
CONECT      N04    3 C03  C05  C06
CONECT      C05    3 N01  N04  C09
CONECT      C06    3 N04  N07  C12
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  H2
CONECT      C09    3 C05  C08  N10
CONECT      N10    3 C09  C13  H3
CONECT      C11    3 C02  C19  C23
CONECT      C12    3 C06  N25  O26
CONECT      C13    4 N10  C14  C18  H4
CONECT      C14    4 C13  N15  H5   H6
CONECT      N15    3 C14  C16  H7
CONECT      C16    4 N15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C13  C17  H13  H14
CONECT      C19    3 C11  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  CL
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C11  C22  H18
CONECT      CL     1 C21
CONECT      N25    3 C12  H19  H20
CONECT      O26    1 C12
CONECT      H1     1 C03
CONECT      H2     1 C08
CONECT      H3     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 N15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 N25
CONECT      H20    1 N25
END   
HET    1KO             45
HETNAM     1KO 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[
HETNAM   2 1KO 1,2-c]pyrimidine-5-carboxamide
FORMUL      1KO    C18 H19 Cl1 N6 O1

RESIDUE   1KP     18
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   CL   C6
CONECT      CL     1 C5
CONECT      C6     3 C5   C1   N1
CONECT      C1     3 C2   C6   C
CONECT      N1     3 C6   C7   H3
CONECT      C7     3 N1   O1   C
CONECT      O1     1 C7
CONECT      C      3 C1   C7   N
CONECT      N      2 C    O
CONECT      O      2 N    H6
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H6     1 O
END   
HET    1KP             18
HETNAM     1KP (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol
HETNAM   2 1KP -2-one
FORMUL      1KP    C8 H4 Cl2 N2 O2

RESIDUE   1KQ     69
CONECT      C11    3 C12  C10  C16
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C08  H1
CONECT      C14    4 C12  C15  H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    3 C01  C07  N03
CONECT      C04    3 N03  N05  H7
CONECT      C06    3 C07  C08  N05
CONECT      C07    3 C02  C06  H8
CONECT      C08    3 C13  C06  C09
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C11  C09  H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C11  C15  N17  H13
CONECT      C18    4 C19  N17  H14  H15
CONECT      C19    4 C18  C20  C21  C25
CONECT      C20    4 C19  N17  H16  H17
CONECT      C21    4 C19  C22  H18  H19
CONECT      C22    4 C21  N23  H20  H21
CONECT      C24    4 C25  N23  H22  H23
CONECT      C25    4 C19  C24  H24  H25
CONECT      C26    3 C28  N23  O27
CONECT      C28    4 C26  C29  H26  H27
CONECT      C29    3 C28  C33  N30
CONECT      C31    3 N30  N32  S36
CONECT      C33    3 C29  N32  H28
CONECT      C34    3 C35  N32  H29
CONECT      C35    3 C34  C37  S36
CONECT      C37    4 C35  H30  H31  H32
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N17    3 C16  C18  C20
CONECT      N23    3 C22  C24  C26
CONECT      N30    2 C29  C31
CONECT      N32    3 C31  C33  C34
CONECT      O27    1 C26
CONECT      S36    2 C31  C35
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C37
END   
HET    1KQ             69
HETNAM     1KQ  2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)
HETNAM   2 1KQ -5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-
HETNAM   3 1KQ 2,7-diazaspiro[3.5]nonan-7-yl]ethanone
FORMUL      1KQ    C29 H32 N6 O1 S1

RESIDUE   1KR     84
CONECT      C16    3 O17  O24  N15
CONECT      O17    1 C16
CONECT      O24    2 C16  C41
CONECT      C41    4 O24  C18  H37  H38
CONECT      C18    3 C41  C19  C23
CONECT      C19    3 C18  C20  H39
CONECT      C20    3 C19  C21  H40
CONECT      C21    3 C20  C22  H41
CONECT      C22    3 C21  C23  H42
CONECT      C23    3 C18  C22  H43
CONECT      N15    3 C16  C13  H36
CONECT      C13    4 N15  C11  C14  H32
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      C14    4 C13  H33  H34  H35
CONECT      N29    3 C28  C30  H16
CONECT      C28    4 N29  C27  C26  H17
CONECT      C27    4 C28  C26  H18  H19
CONECT      C26    4 C28  C27  C25  H20
CONECT      C25    4 C26  C9   H21  H22
CONECT      C9     4 C25  C8   N10  H23
CONECT      C8     4 C9   C7   H24  H1
CONECT      C7     4 C8   C6   H25  H3
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H26
CONECT      C2     3 C1   C3   H27
CONECT      C3     3 C2   C4   H28
CONECT      C4     3 C3   C5   H29
CONECT      C5     3 C6   C4   H30
CONECT      N10    3 C11  C9   H31
CONECT      O40    1 C39
CONECT      C39    3 O40  C34  H2
CONECT      C34    4 C39  C35  C32  H4
CONECT      C35    4 C34  C37  C36  H5
CONECT      C37    4 C35  C38  H6   H7
CONECT      C38    4 C37  H8   H9   H10
CONECT      C36    4 C35  H11  H12  H13
CONECT      C32    4 C34  O33  C30  H14
CONECT      O33    2 C32  H15
CONECT      C30    3 N29  C32  O31
CONECT      O31    1 C30
CONECT      H37    1 C41
CONECT      H38    1 C41
CONECT      H39    1 C19
CONECT      H40    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C23
CONECT      H36    1 N15
CONECT      H32    1 C13
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H16    1 N29
CONECT      H17    1 C28
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C7
CONECT      H26    1 C1
CONECT      H27    1 C2
CONECT      H28    1 C3
CONECT      H29    1 C4
CONECT      H30    1 C5
CONECT      H31    1 N10
CONECT      H1     1 C8
CONECT      H3     1 C7
CONECT      H2     1 C39
CONECT      H4     1 C34
CONECT      H5     1 C35
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C38
CONECT      H9     1 C38
CONECT      H10    1 C38
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C36
CONECT      H14    1 C32
CONECT      H15    1 O33
END   
HET    1KR             84
HETNAM     1KR benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formy
HETNAM   2 1KR l-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-pheny
HETNAM   3 1KR lbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
FORMUL      1KR    C32 H43 N3 O6

RESIDUE   1KS     61
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C7
CONECT      O1     1 C8
CONECT      N1     3 C10  C8   C9
CONECT      C10    4 N1   C11  C14  H1
CONECT      C11    4 C10  C12  H2   H3
CONECT      C12    4 C11  N2   H4   H5
CONECT      C13    4 C14  N2   H6   H7
CONECT      C14    4 C10  C13  H8   H9
CONECT      C15    3 C16  N2   N4
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C2     3 C1   C3   H12
CONECT      F2     1 C4
CONECT      N2     3 C12  C13  C15
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  H14
CONECT      C22    3 C17  C23  N3
CONECT      C23    3 C22  C24  N6
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  N5   H16
CONECT      C26    4 N6   H17  H18  H19
CONECT      C3     3 C2   C4   C5
CONECT      F3     1 C4
CONECT      N3     2 C22  N4
CONECT      C4     4 F2   C3   F3   F4
CONECT      F4     1 C4
CONECT      N4     2 C15  N3
CONECT      C5     3 C3   C6   C8
CONECT      N5     2 C25  N6
CONECT      C6     3 C5   C7   H20
CONECT      N6     3 C23  C26  N5
CONECT      C7     3 C1   C6   H21
CONECT      C8     3 O1   N1   C5
CONECT      C9     4 N1   H22  H23  H24
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
END   
HET    1KS             61
HETNAM     1KS 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)pht
HETNAM   2 1KS halazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzami
HETNAM   3 1KS de
FORMUL      1KS    C26 H24 F4 N6 O1

RESIDUE   1KT     70
CONECT      O3     1 C11
CONECT      C11    3 O3   C12  N10
CONECT      C12    4 C11  C13  N17  H1
CONECT      N10    3 C11  C9   C1
CONECT      C9     4 N10  C8   H2   H3
CONECT      C8     4 C9   C7   H4   H5
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O2   C4
CONECT      O2     2 C5   C27
CONECT      C27    4 O2   H7   H8   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   O1   C2
CONECT      O1     2 C3   C26
CONECT      C26    4 O1   H11  H12  H13
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 N10  C2   C16  H14
CONECT      C16    4 C1   C15  N17  H15
CONECT      C15    4 C16  C14  H16  H17
CONECT      C14    4 C15  C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      N17    3 C12  C16  C18
CONECT      C18    3 N17  O4   C19
CONECT      O4     1 C18
CONECT      C19    3 C18  O5   C20
CONECT      O5     1 C19
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H22
CONECT      C25    3 C20  C24  H23
CONECT      C24    3 C25  O8   C23
CONECT      O8     2 C24  C30
CONECT      C30    4 O8   H24  H25  H26
CONECT      C23    3 C24  O7   C22
CONECT      O7     2 C23  C29
CONECT      C29    4 O7   H27  H28  H29
CONECT      C22    3 C21  C23  O6
CONECT      O6     2 C22  C28
CONECT      C28    4 O6   H30  H31  H32
CONECT      H1     1 C12
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C6
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C4
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C1
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C21
CONECT      H23    1 C25
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
END   
HET    1KT             70
HETNAM     1KT 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,
HETNAM   2 1KT 13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-
HETNAM   3 1KT 14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
FORMUL      1KT    C28 H32 N2 O8

RESIDUE   1KU     65
CONECT      C      3 O    CA   NAN
CONECT      N      3 CA   CAS  SAY
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAU  HB   HBA
CONECT      CAA    4 OAB  HAA HAAA HAAB
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  CAD  CAE
CONECT      CAD    3 CAC  CAJ  HAD
CONECT      CAE    3 CAC  OAF  CAH
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  HAG HAGA HAGB
CONECT      CAH    3 CAE  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAD  CAI  OAK
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    4 OAK  CAM  HAL HALA
CONECT      CAM    4 CAL  NAN  HAM HAMA
CONECT      NAN    3 C    CAM  CAQ
CONECT      CAQ    4 NAN  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 N    CAR  CAT  HAS
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CB   CAT  HAU HAUA
CONECT      SAY    4 N    OAZ  OBA  CBB
CONECT      OAZ    1 SAY
CONECT      OBA    1 SAY
CONECT      CBB    3 SAY  CBC  CBJ
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CBC  SBE  CBH
CONECT      SBE    2 CBD  CBF
CONECT      CBF    3 SBE  NBG  HBF
CONECT      NBG    2 CBF  CBH
CONECT      CBH    3 CBD  NBG  CBI
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBB  CBI  HBJ
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBC    1 CBC
CONECT      HBF    1 CBF
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
END   
HET    1KU             65
HETNAM     1KU (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-di
HETNAM   2 1KU methoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-o
HETNAM   3 1KU ne
FORMUL      1KU    C25 H29 N3 O6 S2

RESIDUE   1KV     63
CONECT      CAB    4 OAS  H1   H2   H3
CONECT      OAS    2 CAB  CBB
CONECT      CBB    4 OAS  CAH  CBA  H4
CONECT      CAH    4 CBB  CAG  H5   H6
CONECT      CAG    4 CAH  CAZ  H7   H8
CONECT      CAZ    4 CAG  OAR  CAO  H9
CONECT      OAR    2 CAZ  CAA
CONECT      CAA    4 OAR  H10  H11  H12
CONECT      CAO    4 CAZ  CBA  H13  H14
CONECT      CBA    4 CBB  CAO  NAQ  H15
CONECT      NAQ    3 CBA  C    H16
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H17  H18
CONECT      N      3 CA   CAK  CAJ
CONECT      CAK    4 N    CAM  H20  H21
CONECT      CAM    4 CAK  NBD  H22  H23
CONECT      CAJ    4 N    CAL  H24  H25
CONECT      CAL    4 CAJ  NBD  H26  H27
CONECT      NBD    3 CAM  CAL  CAP
CONECT      CAP    4 NBD  CAW  H29  H30
CONECT      CAW    3 CAP  CAF  CAD
CONECT      CAF    3 CAW  CAY  H31
CONECT      CAY    3 CAF  OAU  CAX
CONECT      OAU    2 CAY  CAI
CONECT      CAI    4 OAU  OAT  H32  H33
CONECT      OAT    2 CAI  CAX
CONECT      CAX    3 CAY  OAT  CAE
CONECT      CAE    3 CAX  CAD  H34
CONECT      CAD    3 CAW  CAE  H35
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CBB
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAZ
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CBA
CONECT      H16    1 NAQ
CONECT      H17    1 CA
CONECT      H18    1 CA
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAJ
CONECT      H25    1 CAJ
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H29    1 CAP
CONECT      H30    1 CAP
CONECT      H31    1 CAF
CONECT      H32    1 CAI
CONECT      H33    1 CAI
CONECT      H34    1 CAE
CONECT      H35    1 CAD
END   
HET    1KV             63
HETNAM     1KV 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S
HETNAM   2 1KV ,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
FORMUL      1KV    C22 H33 N3 O5

RESIDUE   1KW     12
END   
HET    1KW             12
HETNAM     1KW ortho-carborane
FORMUL      1KW    C2 B10

RESIDUE   1KX     39
CONECT      C      4 C12  C13  H    HA
CONECT      N      3 C10  C12  HN
CONECT      O      2 C08  H16
CONECT      C01    3 N01  C02  N03
CONECT      N01    2 C01  C11
CONECT      C02    3 C01  N02  C10
CONECT      N02    2 C02  C03
CONECT      C03    3 N02  N03  H03
CONECT      N03    3 C01  C03  C04
CONECT      C04    4 N03  C05  C09  H04
CONECT      N04    2 C10  C11
CONECT      C05    3 C04  C06  H05
CONECT      N05    3 C11 HN05 HN0A
CONECT      C06    3 C05  C07  H06
CONECT      C07    4 C06  C08  C09  H07
CONECT      C08    4 O    C07  H08  H18
CONECT      C09    4 C04  C07  H09 H09A
CONECT      C10    3 N    C02  N04
CONECT      C11    3 N01  N04  N05
CONECT      C12    4 C    N    C13  H12
CONECT      C13    4 C    C12  H13 H13A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     HN05    1 N05
CONECT     HN0A    1 N05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 O
CONECT      H08    1 C08
CONECT      H18    1 C08
END   
HET    1KX             39
HETSYN     1KX Abacavir
HETNAM     1KX {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]
HETNAM   2 1KX cyclopent-2-en-1-yl}methanol
FORMUL      1KX    C14 H18 N6 O1

RESIDUE   1KY     63
CONECT      C      3 O    CA   NBH
CONECT      N      3 CA   CBF  SBJ
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAM  HB   HBA
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 OAU  HAB HABA HABB
CONECT      OAD    1 CBC
CONECT      OAE    1 SBJ
CONECT      OAF    1 SBJ
CONECT      CAG    3 CAH  CAY  HAG
CONECT      CAH    3 CAG  CBA  HAH
CONECT      CAI    3 CAJ  CAZ  HAI
CONECT      CAJ    3 CAI  CBD  HAJ
CONECT      CAK    3 CAY  CBB  HAK
CONECT      CAL    3 CAZ  CBE  HAL
CONECT      CAM    4 CB   CAO  HAM HAMA
CONECT      CAN    4 CAQ  OAV  HAN HANA
CONECT      CAO    4 CAM  CBF  HAO HAOA
CONECT      CAQ    4 CAN  NBH  HAQ HAQA
CONECT      CAR    4 CBF  NBH  HAR HARA
CONECT      NAS    3 CBC  CBD HNAS
CONECT      OAT    2 CAA  CBA
CONECT      OAU    2 CAB  CBB
CONECT      OAV    2 CAN  CAY
CONECT      SAW    2 CBC  CBE
CONECT      CAY    3 CAG  CAK  OAV
CONECT      CAZ    3 CAI  CAL  SBJ
CONECT      CBA    3 CAH  OAT  CBB
CONECT      CBB    3 CAK  OAU  CBA
CONECT      CBC    3 OAD  NAS  SAW
CONECT      CBD    3 CAJ  NAS  CBE
CONECT      CBE    3 CAL  SAW  CBD
CONECT      CBF    4 N    CAO  CAR  HBF
CONECT      NBH    3 C    CAQ  CAR
CONECT      SBJ    4 N    OAE  OAF  CAZ
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HBF    1 CBF
END   
HET    1KY             63
HETNAM     1KY 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9
HETNAM   2 1KY -diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol
HETNAM   3 1KY -2(3H)-one
FORMUL      1KY    C24 H27 N3 O7 S2

RESIDUE   1KZ     61
CONECT      CAB    4 OAU  H1   H2   H3
CONECT      OAU    2 CAB  CBC
CONECT      CBC    3 OAU  CAK  CBB
CONECT      CAK    3 CBC  CAZ  H4
CONECT      CBB    3 CBC  OAT  CAH
CONECT      OAT    2 CBB  CAA
CONECT      CAA    4 OAT  H5   H6   H7
CONECT      CAH    3 CBB  CAG  H8
CONECT      CAG    3 CAH  CAZ  H9
CONECT      CAZ    3 CAK  CAG  OAW
CONECT      OAW    2 CAZ  CAP
CONECT      CAP    4 OAW  CAO  H10  H11
CONECT      CAO    4 CAP  OAV  H12  H13
CONECT      OAV    2 CAO  C
CONECT      C      3 OAV  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H14
CONECT      CB     4 CA   CAM  H15  H16
CONECT      CAM    4 CB   CAN  H17  H18
CONECT      CAN    4 CAM  CAR  H19  H20
CONECT      CAR    4 CAN  N    H21  H22
CONECT      N      3 CA   CAR  S1
CONECT      S1     4 N    OAE  OAF  CBA
CONECT      OAE    1 S1
CONECT      OAF    1 S1
CONECT      CBA    3 S1   CAL  CAI
CONECT      CAL    3 CBA  CBF  H25
CONECT      CBF    3 CAL  SAX  CBE
CONECT      SAX    2 CBF  CBD
CONECT      CBD    3 SAX  OAD  NAS
CONECT      OAD    1 CBD
CONECT      NAS    3 CBD  CBE  H26
CONECT      CBE    3 CBF  NAS  CAJ
CONECT      CAJ    3 CBE  CAI  H27
CONECT      CAI    3 CBA  CAJ  H28
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H25    1 CAL
CONECT      H26    1 NAS
CONECT      H27    1 CAJ
CONECT      H28    1 CAI
END   
HET    1KZ             61
HETNAM     1KZ 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydr
HETNAM   2 1KZ o-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxyla
HETNAM   3 1KZ te
FORMUL      1KZ    C23 H26 N2 O8 S2

RESIDUE   1L0     53
CONECT      C13    3 C08  N14  O15
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  F23
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C17  C21  H2
CONECT      C26    4 C25  C27  H3   H4
CONECT      C01    3 C02  N06  H5
CONECT      C02    3 C01  C03  C25
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  N06  N10
CONECT      C07    3 C04  C08  N24
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C08  N10  O12
CONECT      C16    4 C17  N14  H7   H8
CONECT      C18    3 C17  C19  F32
CONECT      C19    3 C20  C18  H9
CONECT      C25    4 C26  C02  H10  H11
CONECT      C27    3 C26  N28  O29
CONECT      C30    4 N28  H12  H13  H14
CONECT      C31    4 N28  H15  H16  H17
CONECT      F23    1 C20
CONECT      F32    1 C18
CONECT      N06    2 C01  C05
CONECT      N10    3 C05  C09  O11
CONECT      N14    3 C13  C16  H18
CONECT      N24    3 C07  H19  H20
CONECT      N28    3 C27  C30  C31
CONECT      O11    2 N10  H21
CONECT      O12    1 C09
CONECT      O15    1 C13
CONECT      O29    1 C27
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 N14
CONECT      H19    1 N24
CONECT      H20    1 N24
CONECT      H21    1 O11
END   
HET    1L0             53
HETNAM     1L0 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(
HETNAM   2 1L0 dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxi
HETNAM   3 1L0 danylidene-1,8-naphthyridine-3-carboxamide
FORMUL      1L0    C21 H21 F2 N5 O4

RESIDUE   1L1     34
CONECT      C17    3 C18  O21  OXT
CONECT      C18    4 C17  N19  C20  H15
CONECT      N19    3 C18  S28  H16
CONECT      C20    4 C18  C25  H17  H18
CONECT      O21    1 C17
CONECT      C22    4 C23  C27  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 C20  C24  C26  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    4 C22  C26  H28  H29
CONECT      S28    4 N19  N29  O30  O31
CONECT      N29    3 S28  H30  H31
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      H15    1 C18
CONECT      H16    1 N19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 N29
CONECT      H31    1 N29
CONECT      OXT    2 C17  HXT
CONECT      HXT    1 OXT
END   
HET    1L1             34
HETNAM     1L1 3-cyclohexyl-N-sulfamoyl-D-alanine
FORMUL      1L1    C9 H18 N2 O4 S1

RESIDUE   1L2    135
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAL
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C54    4 C55  CBE  H54 H54A
CONECT      C55    4 C54  H55 H55A H55B
CONECT      CAL    4 O1   CAM  HAL HALA
CONECT      CAM    4 CAL  OAN  CBF  HAM
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAO  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 C54  CBD  HBE HBEA
CONECT      CBF    4 CAM  OBG  HBF HBFA
CONECT      OBG    2 CBF  CBH
CONECT      CBH    3 OBG  OBI  CBJ
CONECT      OBI    1 CBH
CONECT      CBJ    4 CBH  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    3 CBP  CBR  HBQ
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    3 CBS  CBU  HBT
CONECT      CBU    3 CBT  CBV  HBU
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBZ  HBX HBXA
CONECT      CBZ    4 CBX  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  HCA HCAA HCAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
END   
HET    1L2            135
HETSYN     1L2 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-
HETSYN   2 1L2 glycerol
HETNAM     1L2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-
HETNAM   2 1L2 enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
FORMUL      1L2    C45 H80 O10

RESIDUE   1L3     73
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    4 C16  H3   H4   H5
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  H7   H8   H9
CONECT      C24    4 C23  C25  H10  H11
CONECT      C26    3 C28  C25  C27
CONECT      C28    4 C26  C29  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    3 C01  C03  C12
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  C06  O05
CONECT      C06    3 C04  C07  C11
CONECT      C07    3 C06  C08  H17
CONECT      C08    3 C07  C09  H18
CONECT      C09    3 C10  C08  H19
CONECT      C11    3 C10  C06  C12
CONECT      C12    3 C02  C11  O13
CONECT      C14    4 C15  C03  H20  H21
CONECT      C16    3 C15  C17  C18
CONECT      C18    4 C16  C19  H22  H23
CONECT      C19    4 C20  C18  H24  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C25    3 C24  C26  H28
CONECT      C27    4 C26  H29  H30  H31
CONECT      C29    4 C28  C30  H32  H33
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31  H35  H36  H37
CONECT      C33    4 C31  H38  H39  H40
CONECT      O05    1 C04
CONECT      O13    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H38    1 C33
CONECT      H39    1 C33
CONECT      H40    1 C33
END   
HET    1L3             73
HETSYN     1L3 vitamin K2
HETNAM     1L3 Menaquinone-4
FORMUL      1L3    C31 H40 O2

RESIDUE   1L4     57
CONECT      NAA    1 CAF
CONECT      CAF    2 NAA  CAX
CONECT      CAX    3 CAF  CD2  CAH
CONECT      CD2    3 CAX  CG   H1
CONECT      CAH    3 CAX  CAG  H2
CONECT      CAG    3 CAH  CD1  H3
CONECT      CD1    3 CAG  CG   H4
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H5   H6
CONECT      CA     4 CB   C    N    H7
CONECT      C      3 CA   O    NBE
CONECT      O      1 C
CONECT      NBE    3 C    CAR  CAS
CONECT      CAR    4 NBE  CAM  H8   H9
CONECT      CAM    4 CAR  CAN  H10  H11
CONECT      CAN    4 CAM  CAS  H12  H13
CONECT      CAS    4 NBE  CAN  H14  H15
CONECT      N      3 CA   S1   H16
CONECT      S1     4 N    OAC  OAD  CBB
CONECT      OAC    1 S1
CONECT      OAD    1 S1
CONECT      CBB    3 S1   CAL  CAK
CONECT      CAL    3 CBB  CBA  H19
CONECT      CBA    3 CAL  CAP  CBC
CONECT      CAP    4 CBA  CAO  H20  H21
CONECT      CAO    4 CAP  NAU  H22  H23
CONECT      NAU    3 CAO  CAQ  H24
CONECT      CAQ    4 NAU  CBC  H26  H27
CONECT      CBC    3 CBA  CAQ  CAY
CONECT      CAY    3 CBC  FAE  CAK
CONECT      FAE    1 CAY
CONECT      CAK    3 CBB  CAY  H28
CONECT      H1     1 CD2
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CD1
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CA
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 N
CONECT      H19    1 CAL
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 NAU
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAK
END   
HET    1L4             57
HETNAM     1L4 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)prop
HETNAM   2 1L4 an-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulf
HETNAM   3 1L4 onamide
FORMUL      1L4    C23 H25 F1 N4 O3 S1

RESIDUE   1L5     21
CONECT      C1     3 C2   C8   C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C2   C6   H5
CONECT      C8     3 C1   N    H6
CONECT      O1     1 N
CONECT      N      3 C8   O1   O
CONECT      O      1 N
CONECT      C      4 C1   H7   H8   H9
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    1L5             21
HETNAM     1L5 [(1E)-1-nitroprop-1-en-2-yl]benzene
FORMUL      1L5    C9 H9 N1 O2

RESIDUE   1L6     59
CONECT      N3     2 N4   C2
CONECT      C7     4 C5   H1   H2   H3
CONECT      C6     4 C5   H4   H5   H6
CONECT      C9     4 C8   H7   H8   H9
CONECT      C13    3 C18  C14  H10
CONECT      C20    3 C21  N19  H11
CONECT      C21    3 C20  N22  H12
CONECT      C8     4 C9   C5   H13  H14
CONECT      C18    3 C13  C17  H15
CONECT      C16    3 C17  C15  H16
CONECT      C26    3 O31  C1   N27
CONECT      O31    1 C26
CONECT      C1     3 C26  N4   C12
CONECT      N4     3 N3   C1   C10
CONECT      C10    4 N4   C11  H17  H18
CONECT      C11    4 C10  O25  H19  H20
CONECT      O25    2 C11  H21
CONECT      N27    3 C26  C28  H22
CONECT      C28    4 N27  C29  H23  H24
CONECT      C29    3 C28  N30  C17
CONECT      N30    2 C29  C12
CONECT      C12    3 C1   N30  C2
CONECT      C2     3 N3   C12  C5
CONECT      C5     4 C7   C6   C8   C2
CONECT      C17    3 C18  C16  C29
CONECT      C15    3 C16  C14  H27
CONECT      C14    3 C13  C15  N19
CONECT      N19    3 C20  C14  C23
CONECT      C23    3 N19  C24  N22
CONECT      C24    4 C23  H28  H29  H30
CONECT      N22    2 C21  C23
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C13
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C18
CONECT      H16    1 C16
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 O25
CONECT      H22    1 N27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H27    1 C15
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
END   
HET    1L6             59
HETNAM     1L6 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methy
HETNAM   2 1L6 l-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1
HETNAM   3 1L6 ,4]diazepin-8(1H)-one
FORMUL      1L6    C23 H28 N6 O2

RESIDUE   1L7     33
CONECT      C10    3 C13  C09  C11
CONECT      N12    1 C11
CONECT      C13    3 C10  C14  H2
CONECT      C15    3 C14  C16  H4
CONECT      C01    3 C02  C06  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H9
CONECT      C07    4 C05  N08  H10  H11
CONECT      N08    3 C07  C09  H12
CONECT      C09    3 C10  N08  O20
CONECT      C11    2 C10  N12
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H14
CONECT      C19    3 C14  C18  H15
CONECT      O20    1 C09
CONECT      H2     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 N08
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    1L7             33
HETNAM     1L7 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
FORMUL      1L7    C16 H13 N3 O1

RESIDUE   1L8     59
CONECT      FAE    1 CBG
CONECT      CBG    4 FAE  FAF  FAG  CBB
CONECT      FAF    1 CBG
CONECT      FAG    1 CBG
CONECT      CBB    3 CBG  CD2  CAJ
CONECT      CD2    3 CBB  CG   H1
CONECT      CAJ    3 CBB  CAH  H2
CONECT      CAH    3 CAJ  CD1  H3
CONECT      CD1    3 CAH  CG   H4
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H5   H6
CONECT      CA     4 CB   C    N    H7
CONECT      C      3 CA   O    NBF
CONECT      O      1 C
CONECT      NBF    3 C    CAR  CAS
CONECT      CAR    4 NBF  CAN  H8   H9
CONECT      CAN    4 CAR  CAO  H10  H11
CONECT      CAO    4 CAN  CAS  H12  H13
CONECT      CAS    4 NBF  CAO  H14  H15
CONECT      N      3 CA   SBH  H16
CONECT      SBH    4 N    OAB  OAC  CBC
CONECT      OAB    1 SBH
CONECT      OAC    1 SBH
CONECT      CBC    3 SBH  CAM  CAL
CONECT      CAM    3 CBC  CBA  H17
CONECT      CBA    3 CAM  CAQ  CBD
CONECT      CAQ    4 CBA  CAP  H18  H19
CONECT      CAP    4 CAQ  NAV  H20  H21
CONECT      NAV    3 CAP  CAT  H22
CONECT      CAT    4 NAV  CBD  H24  H25
CONECT      CBD    3 CBA  CAT  CAZ
CONECT      CAZ    3 CBD  FAD  CAL
CONECT      FAD    1 CAZ
CONECT      CAL    3 CBC  CAZ  H26
CONECT      H1     1 CD2
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CD1
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CA
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 N
CONECT      H17    1 CAM
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 NAV
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAL
END   
HET    1L8             59
HETNAM     1L8 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(triflu
HETNAM   2 1L8 oromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquin
HETNAM   3 1L8 oline-6-sulfonamide
FORMUL      1L8    C23 H25 F4 N3 O3 S1

RESIDUE   1L9    173
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  CAX  H4   H5
CONECT      CAX    4 CAY  CAW  H6   H7
CONECT      CAW    4 CAX  CAV  H8   H9
CONECT      CAV    4 CAW  CAU  H10  H11
CONECT      CAU    4 CAV  CAT  H12  H13
CONECT      CAT    4 CAU  CAS  H14  H15
CONECT      CAS    4 CAT  CAR  H16  H17
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  CAO  H22  H23
CONECT      CAO    4 CAP  CAN  H24  H25
CONECT      CAN    4 CAO  CAM  H26  H27
CONECT      CAM    4 CAN  CAL  H28  H29
CONECT      CAL    4 CAM  CAK  H30  H31
CONECT      CAK    4 CAL  CAJ  H32  H33
CONECT      CAJ    4 CAK  CAI  H34  H35
CONECT      CAI    4 CAJ  CAH  H36  H37
CONECT      CAH    4 CAI  CAG  H38  H39
CONECT      CAG    4 CAH  CAF  H40  H41
CONECT      CAF    4 CAG  CAE  H42  H43
CONECT      CAE    4 CAF  CAD  H44  H45
CONECT      CAD    4 CAE  CAC  H46  H47
CONECT      CAC    4 CAD  CAB  H48  H49
CONECT      CAB    4 CAC  CAA  H50  H51
CONECT      CAA    3 CAB  OAA  N2
CONECT      OAA    1 CAA
CONECT      N2     3 CAA  C2   H52
CONECT      C2     4 N2   C3   C1   H53
CONECT      C3     4 C2   O3   C4   H54
CONECT      O3     2 C3   H55
CONECT      C4     4 C3   O4   C5   H56
CONECT      O4     2 C4   H57
CONECT      C5     4 C4   C6   H58  H59
CONECT      C6     4 C5   C7   H60  H61
CONECT      C7     4 C6   C8   H62  H63
CONECT      C8     4 C7   C9   H64  H65
CONECT      C9     4 C8   C10  H66  H67
CONECT      C10    4 C9   C11  H68  H69
CONECT      C11    4 C10  C12  H70  H71
CONECT      C12    4 C11  C13  H72  H73
CONECT      C13    4 C12  C14  H74  H75
CONECT      C14    4 C13  C15  H76  H77
CONECT      C15    4 C14  C16  H78  H79
CONECT      C16    4 C15  C17  H80  H81
CONECT      C17    4 C16  C18  H82  H83
CONECT      C18    4 C17  H84  H85  H86
CONECT      C1     4 C2   O1A  H87  H88
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H89
CONECT      O6A    2 C1A  C5M
CONECT      C2A    4 C1A  O2A  C3A  H90
CONECT      O2A    2 C2A  H91
CONECT      C3A    4 C2A  O3A  C4A  H92
CONECT      O3A    2 C3A  H93
CONECT      C4A    4 C3A  O4A  C5M  H94
CONECT      O4A    2 C4A  H95
CONECT      C5M    4 O6A  C4A  C6A  H96
CONECT      C6A    4 C5M  OAZ  H97  H98
CONECT      OAZ    2 C6A  CCI
CONECT      CCI    3 OAZ  OCK  NCJ
CONECT      OCK    1 CCI
CONECT      NCJ    3 CCI  CCU  H99
CONECT      CCU    3 NCJ  CCL  CCT
CONECT      CCL    3 CCU  CCQ H100
CONECT      CCQ    3 CCL  CCR H101
CONECT      CCR    3 CCQ  CL1  CCS
CONECT      CL1    1 CCR
CONECT      CCS    3 CCR  CCT H102
CONECT      CCT    3 CCU  CCS H103
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAL
CONECT      H31    1 CAL
CONECT      H32    1 CAK
CONECT      H33    1 CAK
CONECT      H34    1 CAJ
CONECT      H35    1 CAJ
CONECT      H36    1 CAI
CONECT      H37    1 CAI
CONECT      H38    1 CAH
CONECT      H39    1 CAH
CONECT      H40    1 CAG
CONECT      H41    1 CAG
CONECT      H42    1 CAF
CONECT      H43    1 CAF
CONECT      H44    1 CAE
CONECT      H45    1 CAE
CONECT      H46    1 CAD
CONECT      H47    1 CAD
CONECT      H48    1 CAC
CONECT      H49    1 CAC
CONECT      H50    1 CAB
CONECT      H51    1 CAB
CONECT      H52    1 N2
CONECT      H53    1 C2
CONECT      H54    1 C3
CONECT      H55    1 O3
CONECT      H56    1 C4
CONECT      H57    1 O4
CONECT      H58    1 C5
CONECT      H59    1 C5
CONECT      H60    1 C6
CONECT      H61    1 C6
CONECT      H62    1 C7
CONECT      H63    1 C7
CONECT      H64    1 C8
CONECT      H65    1 C8
CONECT      H66    1 C9
CONECT      H67    1 C9
CONECT      H68    1 C10
CONECT      H69    1 C10
CONECT      H70    1 C11
CONECT      H71    1 C11
CONECT      H72    1 C12
CONECT      H73    1 C12
CONECT      H74    1 C13
CONECT      H75    1 C13
CONECT      H76    1 C14
CONECT      H77    1 C14
CONECT      H78    1 C15
CONECT      H79    1 C15
CONECT      H80    1 C16
CONECT      H81    1 C16
CONECT      H82    1 C17
CONECT      H83    1 C17
CONECT      H84    1 C18
CONECT      H85    1 C18
CONECT      H86    1 C18
CONECT      H87    1 C1
CONECT      H88    1 C1
CONECT      H89    1 C1A
CONECT      H90    1 C2A
CONECT      H91    1 O2A
CONECT      H92    1 C3A
CONECT      H93    1 O3A
CONECT      H94    1 C4A
CONECT      H95    1 O4A
CONECT      H96    1 C5M
CONECT      H97    1 C6A
CONECT      H98    1 C6A
CONECT      H99    1 NCJ
CONECT     H100    1 CCL
CONECT     H101    1 CCQ
CONECT     H102    1 CCS
CONECT     H103    1 CCT
END   
HET    1L9            173
HETNAM     1L9 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha
HETNAM   2 1L9 -D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]he
HETNAM   3 1L9 xacosanamide
FORMUL      1L9    C57 H103 Cl1 N2 O10

RESIDUE   1LA    172
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  CAX  H4   H5
CONECT      CAX    4 CAY  CAW  H6   H7
CONECT      CAW    4 CAX  CAV  H8   H9
CONECT      CAV    4 CAW  CAU  H10  H11
CONECT      CAU    4 CAV  CAT  H12  H13
CONECT      CAT    4 CAU  CAS  H14  H15
CONECT      CAS    4 CAT  CAR  H16  H17
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  CAO  H22  H23
CONECT      CAO    4 CAP  CAN  H24  H25
CONECT      CAN    4 CAO  CAM  H26  H27
CONECT      CAM    4 CAN  CAL  H28  H29
CONECT      CAL    4 CAM  CAK  H30  H31
CONECT      CAK    4 CAL  CAJ  H32  H33
CONECT      CAJ    4 CAK  CAI  H34  H35
CONECT      CAI    4 CAJ  CAH  H36  H37
CONECT      CAH    4 CAI  CAG  H38  H39
CONECT      CAG    4 CAH  CAF  H40  H41
CONECT      CAF    4 CAG  CAE  H42  H43
CONECT      CAE    4 CAF  CAD  H44  H45
CONECT      CAD    4 CAE  CAC  H46  H47
CONECT      CAC    4 CAD  CAB  H48  H49
CONECT      CAB    4 CAC  CAA  H50  H51
CONECT      CAA    3 CAB  OAA  N2
CONECT      OAA    1 CAA
CONECT      N2     3 CAA  C2   H52
CONECT      C2     4 N2   C3   C1   H53
CONECT      C3     4 C2   O3   C4   H54
CONECT      O3     2 C3   H55
CONECT      C4     4 C3   O4   C5   H56
CONECT      O4     2 C4   H57
CONECT      C5     4 C4   C6   H58  H59
CONECT      C6     4 C5   C7   H60  H61
CONECT      C7     4 C6   C8   H62  H63
CONECT      C8     4 C7   C9   H64  H65
CONECT      C9     4 C8   C10  H66  H67
CONECT      C10    4 C9   C11  H68  H69
CONECT      C11    4 C10  C12  H70  H71
CONECT      C12    4 C11  C13  H72  H73
CONECT      C13    4 C12  C14  H74  H75
CONECT      C14    4 C13  C15  H76  H77
CONECT      C15    4 C14  C16  H78  H79
CONECT      C16    4 C15  C17  H80  H81
CONECT      C17    4 C16  C18  H82  H83
CONECT      C18    4 C17  H84  H85  H86
CONECT      C1     4 C2   O1A  H87  H88
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H89
CONECT      O6A    2 C1A  C5M
CONECT      C2A    4 C1A  O2A  C3A  H90
CONECT      O2A    2 C2A  H91
CONECT      C3A    4 C2A  O3A  C4A  H92
CONECT      O3A    2 C3A  H93
CONECT      C4A    4 C3A  O4A  C5M  H94
CONECT      O4A    2 C4A  H95
CONECT      C5M    4 O6A  C4A  C6A  H96
CONECT      C6A    4 C5M  OAZ  H97  H98
CONECT      OAZ    2 C6A  CCI
CONECT      CCI    3 OAZ  OCK  NCJ
CONECT      OCK    1 CCI
CONECT      NCJ    3 CCI  CCU  H99
CONECT      CCU    3 NCJ  CCL  CCT
CONECT      CCL    3 CCU  CCQ H100
CONECT      CCQ    3 CCL  N   H101
CONECT      N      2 CCQ  CCS
CONECT      CCS    3 N    CCT H102
CONECT      CCT    3 CCU  CCS H103
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAL
CONECT      H31    1 CAL
CONECT      H32    1 CAK
CONECT      H33    1 CAK
CONECT      H34    1 CAJ
CONECT      H35    1 CAJ
CONECT      H36    1 CAI
CONECT      H37    1 CAI
CONECT      H38    1 CAH
CONECT      H39    1 CAH
CONECT      H40    1 CAG
CONECT      H41    1 CAG
CONECT      H42    1 CAF
CONECT      H43    1 CAF
CONECT      H44    1 CAE
CONECT      H45    1 CAE
CONECT      H46    1 CAD
CONECT      H47    1 CAD
CONECT      H48    1 CAC
CONECT      H49    1 CAC
CONECT      H50    1 CAB
CONECT      H51    1 CAB
CONECT      H52    1 N2
CONECT      H53    1 C2
CONECT      H54    1 C3
CONECT      H55    1 O3
CONECT      H56    1 C4
CONECT      H57    1 O4
CONECT      H58    1 C5
CONECT      H59    1 C5
CONECT      H60    1 C6
CONECT      H61    1 C6
CONECT      H62    1 C7
CONECT      H63    1 C7
CONECT      H64    1 C8
CONECT      H65    1 C8
CONECT      H66    1 C9
CONECT      H67    1 C9
CONECT      H68    1 C10
CONECT      H69    1 C10
CONECT      H70    1 C11
CONECT      H71    1 C11
CONECT      H72    1 C12
CONECT      H73    1 C12
CONECT      H74    1 C13
CONECT      H75    1 C13
CONECT      H76    1 C14
CONECT      H77    1 C14
CONECT      H78    1 C15
CONECT      H79    1 C15
CONECT      H80    1 C16
CONECT      H81    1 C16
CONECT      H82    1 C17
CONECT      H83    1 C17
CONECT      H84    1 C18
CONECT      H85    1 C18
CONECT      H86    1 C18
CONECT      H87    1 C1
CONECT      H88    1 C1
CONECT      H89    1 C1A
CONECT      H90    1 C2A
CONECT      H91    1 O2A
CONECT      H92    1 C3A
CONECT      H93    1 O3A
CONECT      H94    1 C4A
CONECT      H95    1 O4A
CONECT      H96    1 C5M
CONECT      H97    1 C6A
CONECT      H98    1 C6A
CONECT      H99    1 NCJ
CONECT     H100    1 CCL
CONECT     H101    1 CCQ
CONECT     H102    1 CCS
CONECT     H103    1 CCT
END   
HET    1LA            172
HETNAM     1LA N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbam
HETNAM   2 1LA oyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexaco
HETNAM   3 1LA sanamide
FORMUL      1LA    C56 H103 N3 O10

RESIDUE   1LB     26
CONECT      C01    4 C02  C04  C07 H011
CONECT      C02    2 C01  N03
CONECT      N03    1 C02
CONECT      C04    3 C01  N05  O06
CONECT      N05    3 C04 H051 H052
CONECT      O06    1 C04
CONECT      C07    4 C01  C08 H071 H072
CONECT      C08    3 C07  C09  C16
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  N12  C15
CONECT      N12    3 C11  N13 H121
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  C15 H141
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C08  C15 H161
CONECT     H011    1 C01
CONECT     H051    1 N05
CONECT     H052    1 N05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H141    1 C14
CONECT     H161    1 C16
END   
HET    1LB             26
HETNAM     1LB (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
FORMUL      1LB    C11 H10 N4 O1

RESIDUE   1LC     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C16
CONECT      C03    3 C02  C04  C15
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C13
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08  C10 H071
CONECT      C08    2 C07  N09
CONECT      N09    1 C08
CONECT      C10    3 C07  N11  O12
CONECT      N11    3 C10 H112 H111
CONECT      O12    1 C10
CONECT      C13    3 C05  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C03  C14 H151
CONECT      C16    3 C02  C17  C24
CONECT      C17    3 C16  N18 H171
CONECT      N18    3 C17  C19 H181
CONECT      C19    3 N18  N20  C24
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22 H211
CONECT      C22    3 C21  C23  H1
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C16  C19  C23
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H112    1 N11
CONECT     H111    1 N11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 N18
CONECT     H211    1 C21
CONECT      H1     1 C22
CONECT     H231    1 C23
END   
HET    1LC             38
HETNAM     1LC (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbony
HETNAM   2 1LC l)phenyl]propanamide
FORMUL      1LC    C18 H14 N4 O2

RESIDUE   1LD     13
CONECT      N1     3 C6   C2   H1
CONECT      C6     3 N1   C5   H2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H3   H4
CONECT      C5     3 C6   C4   F
CONECT      F      1 C5
CONECT      H1     1 N1
CONECT      H2     1 C6
CONECT      H3     1 N4
CONECT      H4     1 N4
END   
HET    1LD             13
HETSYN     1LD 4-amino-5-fluoropyrimidin-2(1H)-one
HETNAM     1LD 5-fluorocytosine
FORMUL      1LD    C4 H4 F1 N3 O1

RESIDUE   1LE     61
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C09
CONECT      N03    3 C02  C04 H031
CONECT      C04    4 N03  C05  C06  C07
CONECT      C05    4 C04 H052 H053 H051
CONECT      C06    4 C04 H063 H061 H062
CONECT      C07    4 C04  O08 H071 H072
CONECT      O08    2 C07 H081
CONECT      C09    4 C02  C10  C12 H091
CONECT      C10    2 C09  N11
CONECT      N11    1 C10
CONECT      C12    4 C09  C13 H121 H122
CONECT      C13    3 C12  C14  C33
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  N17  C32
CONECT      N17    3 C16  N18 H171
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C20  C32
CONECT      C20    3 C19  C21  C31
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H242 H243 H241
CONECT      C25    3 C22  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H272 H273 H271
CONECT      C28    3 C25  O29  C31
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H302 H303 H301
CONECT      C31    3 C20  C28 H311
CONECT      C32    3 C16  C19  C33
CONECT      C33    3 C13  C32 H331
CONECT     H031    1 N03
CONECT     H052    1 C05
CONECT     H053    1 C05
CONECT     H051    1 C05
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 O08
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 N17
CONECT     H211    1 C21
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H241    1 C24
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H331    1 C33
END   
HET    1LE             61
HETNAM     1LE (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,
HETNAM   2 1LE 4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
FORMUL      1LE    C24 H28 N4 O5

RESIDUE   1LF     52
CONECT      N1     3 C11  C12  H1
CONECT      C10    4 N05  C09  H2   H3
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  H5
CONECT      C01    4 N01  H6   H7   H8
CONECT      N01    3 C01  C02  H9
CONECT      C02    3 N01  N02  N04
CONECT      N02    2 C02  C03
CONECT      C03    3 N02  C04  N03
CONECT      C04    4 C03  H10  H11  H12
CONECT      N03    2 C03  C05
CONECT      C05    3 N03  N04  N05
CONECT      N04    2 C02  C05
CONECT      N05    3 C10  C05  C06
CONECT      C06    4 N05  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  C09  C11  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      C11    3 N1   C08  O1
CONECT      O1     1 C11
CONECT      C12    4 N1   C13  H20  H21
CONECT      C14    3 C13  C15  H22
CONECT      C16    3 C15  C17  H23
CONECT      C18    3 C13  C17  C1
CONECT      C1     4 C18  F01  F02  F
CONECT      F01    1 C1
CONECT      F02    1 C1
CONECT      F      1 C1
CONECT      H1     1 N1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 N01
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C16
END   
HET    1LF             52
HETNAM     1LF 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(t
HETNAM   2 1LF rifluoromethyl)benzyl]piperidine-4-carboxamide
FORMUL      1LF    C19 H23 F3 N6 O1

RESIDUE   1LG     50
CONECT      C4     4 C1   C9   H41  H42
CONECT      C5     3 C2   S7   N10
CONECT      C6     2 C2   N11
CONECT      C8     4 C3   C12  H81  H82
CONECT      C13    3 N10  C14  O15
CONECT      C17    3 C14  C19 CL20
CONECT      C22    3 C18  C19 CL26
CONECT      C28    4 N23  C30 H281 H282
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C8   C1   S7
CONECT      S7     2 C5   C3
CONECT      C9     4 C4   C12  H91  H92
CONECT      N10    3 C5   C13  H10
CONECT      N11    1 C6
CONECT      C12    4 C8   C9  H121 H122
CONECT      C14    3 C13  C17  C16
CONECT      O15    1 C13
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C22  C16  S21
CONECT      C19    3 C17  C22  H19
CONECT     CL20    1 C17
CONECT      S21    4 C18  N23  O24  O25
CONECT      N23    3 C28  S21  C27
CONECT      O24    1 S21
CONECT      O25    1 S21
CONECT     CL26    1 C22
CONECT      C27    4 N23  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C29  C30
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    1LG             50
HETNAM     1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE
HETNAM   2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
FORMUL      1LG    C20 H19 Cl2 N3 O4 S2

RESIDUE   1LH     57
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N5   C21  H3
CONECT      N5     4 C3   C8   HN5 HN5A
CONECT      C8     4 N5   C10  C11  H8
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    4 C16 HN17 HN1A HN1B
CONECT      C21    3 C3   C22  C34
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  CL2  C26
CONECT      CL2    1 C24
CONECT      C26    3 C24  O27  C34
CONECT      O27    2 C26  C28
CONECT      C28    3 O27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C21  C26  F35
CONECT      F35    1 C34
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H8     1 C8
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN1B    1 N17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    1LH             57
HETNAM     1LH (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fl
HETNAM   2 1LH uoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
FORMUL      1LH    C21 H29 Cl1 F1 N3 O2 2+

RESIDUE   1LI     72
CONECT      C4     3 N6   O5   C3
CONECT      C7     4 C17  C31  O18  H7
CONECT      C8     4 C9   C31  H8   H8A
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 F16  C14  C12
CONECT      C17    4 C7   N19  H17 H17A
CONECT      C20    4 C21  C24  N19  C32
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C34  H22 H22A
CONECT      C24    3 C20  C28  C23
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C24  C27  H28
CONECT      F16    1 C13
CONECT      C14    3 C13  C9   H14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  F15
CONECT      F15    1 C11
CONECT      C9     3 C8   C10  C14
CONECT      C31    4 C7   C8   N6   H31
CONECT      N6     3 C4   C31  HN6
CONECT      O5     1 C4
CONECT      C3     4 C4   H3   H3A  H3B
CONECT      O18    2 C7  HO18
CONECT      N19    3 C17  C20 HN19
CONECT      C34    4 C22  C33  H34 H34A
CONECT      C33    4 C34  C32  H33 H33A
CONECT      C32    4 C20  C33  H32 H32A
CONECT      C23    3 C24  C25  H23
CONECT      C27    3 C26  C28  C29
CONECT      C25    3 C26  C23  H25
CONECT      C29    4 C27  C30  C2   C1
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C2     4 C29  H2   H2A  H2B
CONECT      C1     4 C29  H1   H1A  H1B
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H31    1 C31
CONECT      HN6    1 N6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT     HO18    1 O18
CONECT     HN19    1 N19
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    1LI             72
HETNAM     1LI N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-
HETNAM   2 1LI 1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
FORMUL      1LI    C28 H38 F2 N2 O2

RESIDUE   1LJ     45
CONECT      C4     3 C5   C3   S7
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C10    3 C15  S7   C11
CONECT      C13    3 C12  C14  N16
CONECT      C15    3 C10  C14  H3
CONECT      C17    3 N16  O18  N19
CONECT      C20    4 C21  N19  H4   H5
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C23  N25  N27
CONECT      C26    3 C21  N25  H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      S7     4 C4   C10  O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H13
CONECT      N16    3 C13  C17  H14
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H15
CONECT      C23    3 C22  C24  H16
CONECT      N25    2 C24  C26
CONECT      N27    3 C24  H17  H18
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 N16
CONECT      H15    1 N19
CONECT      H16    1 C23
CONECT      H17    1 N27
CONECT      H18    1 N27
END   
HET    1LJ             45
HETNAM     1LJ 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)ph
HETNAM   2 1LJ enyl]urea
FORMUL      1LJ    C19 H18 N4 O3 S1

RESIDUE   1LK     28
CONECT      C1     4 C2   C    F    H1
CONECT      C2     4 C1   C3   O8   H2
CONECT      C3     4 C2   C4   O    H3
CONECT      C4     4 C3   O1   H5   H6
CONECT      O1     2 C4   P
CONECT      O2     1 P
CONECT      O3     2 P    H7
CONECT      O4     2 P    P1
CONECT      O5     1 P1
CONECT      C      4 C1   O    H4   H11
CONECT      O      2 C3   C
CONECT      F      1 C1
CONECT      O6     2 P1   H8
CONECT      O7     2 P1   H9
CONECT      O8     2 C2   H10
CONECT      P      4 O1   O2   O3   O4
CONECT      P1     4 O4   O5   O6   O7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
xxCONECT      H7     1 O3
CONECT      H4     1 C
CONECT      H11    1 C
xxCONECT      H8     1 O6
xxCONECT      H9     1 O7
CONECT      H10    1 O8
END   
HET    1LK             28
HETNAM     1LK 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphono
HETNAM   2 1LK oxy)phosphoryl]-D-arabinitol
FORMUL      1LK    C5 H11 F1 O9 P2

RESIDUE   1LL     45
CONECT      C1     4 C2   O5   SAW  H11
CONECT      C2     4 C1   O2   C3   H6
CONECT      O2     2 C2   H5
CONECT      C3     4 C2   O3   C4   H7
CONECT      O3     2 C3   H8
CONECT      C4     4 C3   O4   C5   H1
CONECT      O4     2 C4   H9
CONECT      C5     4 C4   O5   C6   H2
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H3   H4
CONECT      O6     2 C6   H10
CONECT      SAW    2 C1   CAL
CONECT      CAL    4 SAW  OAM  CAQ  H12
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 OAM  CAU  CAO  H13
CONECT      CAU    4 CAN  OAV  H14  H15
CONECT      OAV    2 CAU  H16
CONECT      CAO    4 CAN  OAT  CAP  H17
CONECT      OAT    2 CAO  H18
CONECT      CAP    4 CAO  OAS  CAQ  H19
CONECT      OAS    2 CAP  H20
CONECT      CAQ    4 CAL  CAP  OAR  H21
CONECT      OAR    2 CAQ  H22
CONECT      H11    1 C1
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H1     1 C4
CONECT      H9     1 O4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H10    1 O6
CONECT      H8     1 O3
CONECT      H5     1 O2
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 OAV
CONECT      H17    1 CAO
CONECT      H18    1 OAT
CONECT      H19    1 CAP
CONECT      H20    1 OAS
CONECT      H21    1 CAQ
CONECT      H22    1 OAR
END   
HET    1LL             45
HETSYN     1LL beta-D-talopyranosyl 1-thio-beta-D-talopyranoside
HETNAM     1LL thioditaloside
FORMUL      1LL    C12 H22 O10 S1

RESIDUE   1LM     19
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N10
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  C08  N11
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  N10  H6
CONECT      N10    2 C04  C09
CONECT      N11    3 C07  H7   H8
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 N11
CONECT      H8     1 N11
END   
HET    1LM             19
HETNAM     1LM quinolin-4-amine
FORMUL      1LM    C9 H8 N2

RESIDUE   1LN     21
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  N04  H3
CONECT      N04    3 C03  C05  C08
CONECT      C05    3 N04  C06  N07
CONECT      C06    3 C01  C05  H4
CONECT      N07    3 C05  H5   H6
CONECT      C08    4 N04  C09  H7   H8
CONECT      C09    4 C08  O10  H9   H10
CONECT      O10    2 C09  H11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 N07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 O10
END   
HET    1LN             21
HETNAM     1LN 2-(2-aminopyridin-1-ium-1-yl)ethanol
FORMUL      1LN    C7 H11 N2 O1 1+

RESIDUE   1LP     20
CONECT      O2     1 C1
CONECT      C1     3 O2   C2  H1C1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    1LP             20
HETSYN     1LP (2S)-2-PHENYLPROPANAL
HETNAM     1LP TRANYLCYPROMINE
FORMUL      1LP    C9 H10 O1

RESIDUE   1LQ     18
CONECT      CAE    3 CAB  C4   H1
CONECT      CAB    3 CAE  CAC  H2
CONECT      CAC    3 CAB  CAF  H3
CONECT      CAF    3 CAC  C5   H4
CONECT      C5     3 CAF  C4   C6
CONECT      C4     3 CAE  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H5
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAA
CONECT      NAA    3 C6   H6   H7
CONECT      H1     1 CAE
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 C2
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    1LQ             18
HETNAM     1LQ quinazolin-4-amine
FORMUL      1LQ    C8 H7 N3

RESIDUE   1LR     30
CONECT      OAJ    2 CAC  H10
CONECT      CAC    3 OAJ  CAD  CAB
CONECT      CAD    3 CAC  CAG  CAE
CONECT      CAG    3 CAD  OAH  OAI
CONECT      OAH    2 CAG  H1
CONECT      OAI    1 CAG
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAE  CAA  H3
CONECT      CAA    3 CAF  CAB  H4
CONECT      CAB    3 CAC  CAA  NAK
CONECT      NAK    3 CAB  CAL  H11
CONECT      CAL    3 NAK  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    3 CAL  CAO  CAS
CONECT      CAO    3 CAN  CAP  H5
CONECT      CAP    3 CAO  CAQ  H6
CONECT      CAQ    3 CAP  CAR  H7
CONECT      CAR    3 CAQ  CAS  H8
CONECT      CAS    3 CAN  CAR  H9
CONECT      H1     1 OAH
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAA
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAS
CONECT      H10    1 OAJ
CONECT      H11    1 NAK
END   
HET    1LR             30
HETNAM     1LR 3-(benzoylamino)-2-hydroxybenzoic acid
FORMUL      1LR    C14 H11 N1 O4

RESIDUE   1LS     48
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C1   N5   H2
CONECT      C7     4 C3   N8   H3   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C14  C16  S18
CONECT      C17    3 C12  C16  H6
CONECT      C22    4 N21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 N21  C25  H11  H12
CONECT      C1     3 C6   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C4   C7   C2
CONECT      N5     2 C4   C6
CONECT      N8     3 C7   C9   H15
CONECT      C9     3 N8   S10  N11
CONECT      S10    1 C9
CONECT      N11    3 C9   C12  H16
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H17
CONECT      C16    3 C15  C17  H18
CONECT      S18    4 C15  O19  O20  N21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N21    3 C22  C26  S18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 N8
CONECT      H16    1 N11
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    1LS             48
HETNAM     1LS 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmet
HETNAM   2 1LS hyl)thiourea
FORMUL      1LS    C18 H22 N4 O2 S2

RESIDUE   1LT     52
CONECT      C1     3 C9   C    N
CONECT      C2     3 S    N    N1
CONECT      C3     3 N1   O    N2
CONECT      O1     1 C8
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  N4   H2
CONECT      C13    3 C14  C15  N4
CONECT      C14    3 C13  C10  H3
CONECT      C15    4 C13  C16  C17  C18
CONECT      C16    4 C15  H4   H5   H6
CONECT      C17    4 C15  H7   H8   H9
CONECT      C18    4 C15  F2   F    F1
CONECT      F2     1 C18
CONECT      F      1 C18
CONECT      F1     1 C18
CONECT      N4     2 C12  C13
CONECT      C10    3 C11  C14  C9
CONECT      C9     3 C1   C10  S
CONECT      C      4 C1   H10  H11  H12
CONECT      S      2 C2   C9
CONECT      N      2 C1   C2
CONECT      N1     3 C2   C3   H13
CONECT      O      1 C3
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H14
CONECT      C8     3 O1   C7   N3
CONECT      N3     3 C8   H15  H16
CONECT      C6     4 C7   C5   H17  H18
CONECT      C5     4 C6   C4   H19  H20
CONECT      C4     4 N2   C5   H21  H22
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 N1
CONECT      H14    1 C7
CONECT      H15    1 N3
CONECT      H16    1 N3
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C5
CONECT      H20    1 C5
CONECT      H21    1 C4
CONECT      H22    1 C4
END   
HET    1LT             52
HETSYN     1LT Alpelisib
HETNAM     1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropa
HETNAM   2 1LT n-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-d
HETNAM   3 1LT icarboxamide
FORMUL      1LT    C19 H22 F3 N5 O2 S

RESIDUE   1LU     21
CONECT      OS     2 CA   HOS
CONECT      CA     4 OS   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HOS    1 OS
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    1LU             21
HETNAM     1LU (2S)-2-hydroxy-4-methyl-pentanoic acid
FORMUL      1LU    C6 H12 O3

RESIDUE   1LW     26
CONECT      C01    3 C02  C05 H011
CONECT      C02    3 C01  S03 H021
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  N09
CONECT      C05    3 C01  C04  C06
CONECT      C06    3 C05  C07  N14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  N09  C10
CONECT      N09    2 C04  C08
CONECT      C10    4 C08  C11 H101 H102
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C07  C12 H132 H131
CONECT      N14    3 C06 H142 H141
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 N14
CONECT     H141    1 N14
END   
HET    1LW             26
HETNAM     1LW 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
FORMUL      1LW    C11 H12 N2 S1

RESIDUE   1LX     17
CONECT      C01    3 C02  C09  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  N04  N10
CONECT      N04    3 C03  C05  C08
CONECT      C05    3 N04  C06  H3
CONECT      C06    3 C05  N07  H4
CONECT      N07    2 C06  C08
CONECT      C08    3 N04  N07  C09
CONECT      C09    3 C01  C08  H5
CONECT      N10    3 C03  H6   H7
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 N10
CONECT      H7     1 N10
END   
HET    1LX             17
HETNAM     1LX imidazo[1,2-a]pyridin-5-amine
FORMUL      1LX    C7 H7 N3

RESIDUE   1LY     17
CONECT      CAC    3 CAD  CAH  H1
CONECT      CAD    3 CAC  CAI  H2
CONECT      CAI    3 CAD  NAG  NAJ
CONECT      NAG    2 CAI  CAB
CONECT      CAB    3 NAG  CAE  H3
CONECT      CAE    3 CAB  NAJ  H4
CONECT      NAJ    3 CAI  CAE  CAF
CONECT      CAF    3 NAJ  CAH  H5
CONECT      CAH    3 CAC  CAF  NAA
CONECT      NAA    3 CAH  H6   H7
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAB
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    1LY             17
HETNAM     1LY imidazo[1,2-a]pyridin-6-amine
FORMUL      1LY    C7 H7 N3

RESIDUE   1LZ     19
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  N03  H2
CONECT      N03    3 C02  C04  H3
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C01  C04  N06
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H4
CONECT      C08    3 C07  C09  C10
CONECT      C09    3 C04  C08  H5
CONECT      C10    4 C08  O11  H6   H7
CONECT      O11    2 C10  H8
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 N03
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 O11
END   
HET    1LZ             19
HETNAM     1LZ 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
FORMUL      1LZ    C8 H8 N2 O1

RESIDUE   1M0     75
CONECT      CBK    3 CBL  CBI  H1
CONECT      CBL    3 CBK  CBM  H2
CONECT      CBM    3 CBL  CBN  H3
CONECT      CBN    3 CBM  CBO  H4
CONECT      CBO    3 CBN  CBI  H5
CONECT      CBI    3 CBK  CBO  CBH
CONECT      CBH    4 CBI  NBC  H6   H7
CONECT      NBC    3 CBH  CBB  CAY
CONECT      CBB    3 NBC  CBG  CBA
CONECT      CBG    3 CBB  CBF  H8
CONECT      CBF    3 CBG  CBE  H9
CONECT      CBE    3 CBF  CBD  H10
CONECT      CBD    3 CBE  CBA  H11
CONECT      CBA    3 CBB  CBD  NAZ
CONECT      NAZ    2 CBA  CAY
CONECT      CAY    3 NBC  NAZ  CAV
CONECT      CAV    3 CAY  CAU  CAW
CONECT      CAU    3 CAV  CAT  H12
CONECT      CAT    3 CAU  CAS  H13
CONECT      CAW    3 CAV  CAX  H14
CONECT      CAX    3 CAW  CAS  H15
CONECT      CAS    3 CAT  CAX  OAR
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    4 OAR  CAJ  H16  H17
CONECT      CAJ    4 CAQ  CBJ  NAI  H18
CONECT      CBJ    4 CAJ  CBP  H19  H20
CONECT      CBP    3 CBJ  CBQ  H21
CONECT      CBQ    3 CBP  H23  H24
CONECT      NAI    3 CAJ  CAE  CAH
CONECT      CAE    3 NAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H26
CONECT      CAA    3 CAF  CAB  H27
CONECT      CAB    3 CAA  CAC  H28
CONECT      CAC    3 CAB  CAD  H29
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAI  NAG  CAK
CONECT      CAK    3 CAH  CAL  CAP
CONECT      CAL    3 CAK  CAM  H30
CONECT      CAM    3 CAL  CAN  H31
CONECT      CAN    3 CAM  CAO  H32
CONECT      CAO    3 CAN  CAP  H33
CONECT      CAP    3 CAK  CAO  H34
CONECT      H1     1 CBK
CONECT      H2     1 CBL
CONECT      H3     1 CBM
CONECT      H4     1 CBN
CONECT      H5     1 CBO
CONECT      H6     1 CBH
CONECT      H7     1 CBH
CONECT      H8     1 CBG
CONECT      H9     1 CBF
CONECT      H10    1 CBE
CONECT      H11    1 CBD
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 CAW
CONECT      H15    1 CAX
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAJ
CONECT      H19    1 CBJ
CONECT      H20    1 CBJ
CONECT      H21    1 CBP
CONECT      H23    1 CBQ
CONECT      H24    1 CBQ
CONECT      H26    1 CAF
CONECT      H27    1 CAA
CONECT      H28    1 CAB
CONECT      H29    1 CAC
CONECT      H30    1 CAL
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAO
CONECT      H34    1 CAP
END   
HET    1M0             75
HETNAM     1M0 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)p
HETNAM   2 1M0 ent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
FORMUL      1M0    C38 H32 N4 O1

RESIDUE   1M1     37
CONECT      CAS    3 CAT  CAR  H1
CONECT      CAT    3 CAS  CAU  H2
CONECT      CAU    3 CAT  CAV  H3
CONECT      CAV    3 CAU  NAW  H4
CONECT      NAW    2 CAV  CAR
CONECT      CAR    3 CAS  NAW  CAQ
CONECT      CAQ    4 CAR  NAE  NAP  H5
CONECT      NAE    3 CAQ  CAD  CAA
CONECT      CAD    3 NAE  CAI  CAC
CONECT      CAI    3 CAD  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAG    3 CAH  CAF  H8
CONECT      CAF    3 CAG  CAC  H9
CONECT      CAC    3 CAD  CAF  NAB
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 NAE  NAB  CAJ
CONECT      CAJ    3 CAA  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAJ  CAN  NAP
CONECT      NAP    3 CAQ  CAO  H14
CONECT      H1     1 CAS
CONECT      H2     1 CAT
CONECT      H3     1 CAU
CONECT      H4     1 CAV
CONECT      H5     1 CAQ
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 NAP
END   
HET    1M1             37
HETNAM     1M1 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quin
HETNAM   2 1M1 azoline
FORMUL      1M1    C19 H14 N4

RESIDUE   1M2     20
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  N04  N11
CONECT      N04    3 C03  C05  H5
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C05  C09  N11
CONECT      N11    2 C03  C10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 N04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
END   
HET    1M2             20
HETNAM     1M2 N-methyl-1H-benzimidazol-2-amine
FORMUL      1M2    C8 H9 N3

RESIDUE   1M3     71
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N7   C21
CONECT      O1     1 S1
CONECT      N7     3 S1   C23  H1
CONECT      C23    4 N7   C26  C25  C24
CONECT      C26    4 C23  H2   H3   H4
CONECT      C25    4 C23  H5   H6   H7
CONECT      C24    4 C23  H8   H9   H10
CONECT      C21    3 S1   C20  C22
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C20  C18  H12
CONECT      C18    3 C19  C17  H13
CONECT      C22    3 C21  C17  H14
CONECT      C17    3 C18  C22  N1
CONECT      N1     3 C17  C1   H15
CONECT      C1     3 N1   N3   C2
CONECT      N3     2 C1   C4
CONECT      C4     3 N3   N2   N4
CONECT      N2     2 C4   C3
CONECT      C3     3 N2   C2   H16
CONECT      C2     3 C1   C3   C5
CONECT      C5     4 C2   H17  H18  H19
CONECT      N4     3 C4   C6   H20
CONECT      C6     3 N4   C11  C7
CONECT      C11    3 C6   C10  H21
CONECT      C10    3 C11  C9   H22
CONECT      C9     3 C10  C8   N5
CONECT      C8     3 C9   C7   H23
CONECT      C7     3 C6   C8   H24
CONECT      N5     3 C9   C15  C12
CONECT      C15    4 N5   C14  H25  H26
CONECT      C14    4 C15  N6   H27  H28
CONECT      N6     3 C14  C16  C13
CONECT      C16    4 N6   H30  H31  H32
CONECT      C13    4 N6   C12  H33  H34
CONECT      C12    4 N5   C13  H35  H36
CONECT      H1     1 N7
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C22
CONECT      H15    1 N1
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 N4
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
END   
HET    1M3             71
HETNAM     1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl
HETNAM   2 1M3 )phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
FORMUL      1M3    C26 H35 N7 O2 S1

RESIDUE   1M4     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   C8   C11  N14
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   O10  C18  C19
CONECT      O10    2 C2   C9
CONECT      C11    3 C7   N12  O15
CONECT      N12    3 C11  C13  C17
CONECT      C13    3 N12  N14  N16
CONECT      N14    2 C7   C13
CONECT      O15    1 C11
CONECT      N16    3 C13  H6   H7
CONECT      C17    4 N12  H8   H9   H10
CONECT      BR1    1 C5
CONECT      C18    4 C9   H11  H12  H13
CONECT      C19    4 C9   H14  H15  H16
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N16
CONECT      H7     1 N16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
END   
HET    1M4             36
HETNAM     1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro
HETNAM   2 1M4 [chromene-4,4'-imidazol]-5'(1'H)-one
FORMUL      1M4    C14 H16 Br1 N3 O2

RESIDUE   1M5     46
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C9   C12  C13
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C5   C9   C14  N17
CONECT      C11    3 C1   C21  C25
CONECT      C12    4 C8   H6   H7   H8
CONECT      C13    4 C8   H9   H10  H11
CONECT      C14    3 C10  N15  O19
CONECT      N15    3 C14  C16  C20
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C10  C16
CONECT      N18    3 C16  H12  H13
CONECT      O19    1 C14
CONECT      C20    4 N15  H14  H15  H16
CONECT      C21    3 C11  C22  H17
CONECT      C22    3 C21  C23  CL1
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C11  C24  H20
CONECT      CL1    1 C22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N18
CONECT      H13    1 N18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
END   
HET    1M5             46
HETNAM     1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-d
HETNAM   2 1M5 ihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
FORMUL      1M5    C20 H20 Cl1 N3 O2

RESIDUE   1M6     47
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C9   C24  C25
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C5   C9   C11  N14
CONECT      C11    3 C10  N12  O23
CONECT      N12    3 C11  C13  C16
CONECT      C13    3 N12  N14  N17
CONECT      N14    2 C10  C13
CONECT      C15    3 C1   C18  C22
CONECT      C16    4 N12  H6   H7   H8
CONECT      N17    3 C13  H9   H10
CONECT      C18    3 C15  C19  H11
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C15  C21  H14
CONECT      O23    1 C11
CONECT      C24    4 C8   H15  H16  H17
CONECT      C25    4 C8   H18  H19  H20
CONECT      C26    2 C19  N27
CONECT      N27    1 C26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H10    1 N17
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    1M6             47
HETNAM     1M6 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetr
HETNAM   2 1M6 ahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
FORMUL      1M6    C21 H20 N4 O2

RESIDUE   1M7     46
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   C8   H4   H5
CONECT      C8     4 C7   C9   C24  C25
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C5   C9   C12  N15
CONECT      C11    3 C1   C19  C23
CONECT      C12    3 C10  N13  O16
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  N15  N18
CONECT      N15    2 C10  C14
CONECT      O16    1 C12
CONECT      C17    4 N13  H8   H9   H10
CONECT      N18    3 C14  H11  H12
CONECT      C19    3 C11  N20  H13
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  H14
CONECT      N22    2 C21  C23
CONECT      C23    3 C11  N22  H15
CONECT      C24    4 C8   H16  H17  H18
CONECT      C25    4 C8   H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 N18
CONECT      H12    1 N18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    1M7             46
HETNAM     1M7 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4
HETNAM   2 1M7 '-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-on
HETNAM   3 1M7 e
FORMUL      1M7    C19 H21 N5 O1

RESIDUE   1M8     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   N8
CONECT      C7     4 C5   H4   H5   H6
CONECT      N8     3 C6   C15  H7
CONECT      C9     3 C2   N10  O11
CONECT      N10    3 C9   C12  H8
CONECT      O11    1 C9
CONECT      C12    4 N10  C13  C14  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C12  C13  H12  H13
CONECT      C15    3 N8   C16  O21
CONECT      C16    3 C15  C17  S20
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  S20  C22
CONECT      S20    2 C16  C19
CONECT      O21    1 C15
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C22  C26  CL1
CONECT      CL1    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N8
CONECT      H8     1 N10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
END   
HET    1M8             47
HETNAM     1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl
HETNAM   2 1M8 phenyl]thiophene-2-carboxamide
FORMUL      1M8    C22 H19 Cl1 N2 O2 S1

RESIDUE   1M9     61
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C28  H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   C7   H10
CONECT      C7     3 C6   O8   N10
CONECT      O8     1 C7
CONECT      C9     4 N10  C29  C30  H11
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 C12  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H15
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F31  F32  F33
CONECT      C28    4 C3   H20  H21  H22
CONECT      C29    4 C9   H23  H24  H25
CONECT      C30    4 C9   H26  H27  H28
CONECT      F31    1 C27
CONECT      F32    1 C27
CONECT      F33    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 O19
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C30
END   
HET    1M9             61
HETNAM     1M9 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami
HETNAM   2 1M9 no}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
FORMUL      1M9    C25 H28 F3 N1 O4

RESIDUE   1MA     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6  HN61
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H2     1 C2
END   
HET    1MA             40
HETNAM     1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      1MA    C11 H16 N5 O7 P1

RESIDUE   1MB     43
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H4   H5
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H6
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  H9
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  N22  C26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
END   
HET    1MB             43
HETNAM     1MB 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2
HETNAM   2 1MB -yl]oxy}quinazolin-4(1H)-one
FORMUL      1MB    C21 H12 F5 N3 O2

RESIDUE   1MC     16
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N4   C5
CONECT      N1     3 CN1  C2   C6
CONECT      CN1    4 N1   H11  H12  H13
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H11    1 CN1
CONECT      H12    1 CN1
CONECT      H13    1 CN1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1MC             16
HETNAM     1MC 1-METHYLCYTOSINE
FORMUL      1MC    C5 H7 N3 O1

RESIDUE   1MD     47
CONECT      C1     3 C2   C4   C14
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N4   C13
CONECT      N4     2 C3   C6
CONECT      C4     3 C1   C6   C9
CONECT      C6     3 N4   C4   C5
CONECT      C5     4 C6   N1   H1   H2
CONECT      N1     3 C5   C9   C10
CONECT      C9     3 C4   N1   O1
CONECT      C10    4 N1   C7   H3   H4
CONECT      C7     3 C10  N2   O2
CONECT      C13    4 C3   H5   H6   H7
CONECT      C14    3 C1   C17  C21
CONECT      C15    4 C2   N16  H8   H9
CONECT      N16    3 C15  H10  H11
CONECT      C17    3 C14  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  CL2
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C14  C20  CL1
CONECT      CL1    1 C21
CONECT      CL2    1 C19
CONECT      N2     3 C7   C25  C8
CONECT      C25    4 N2   H16  H17  H18
CONECT      O2     1 C7
CONECT      O1     1 C9
CONECT      C8     4 N2   H19  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H11    1 N16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C8
END   
HET    1MD             47
HETNAM     1MD 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-ox
HETNAM   2 1MD o-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimeth
HETNAM   3 1MD ylacetamide
FORMUL      1MD    C19 H20 Cl2 N4 O2

RESIDUE   1ME     20
CONECT      CAN    4 SAM HAN1 HAN2 HAN3
CONECT      SAM    2 CAN  CAK
CONECT      CAK    4 SAM  CAO  CAJ  HAK
CONECT      CAO    4 CAK HAO1 HAO2 HAO3
CONECT      CAJ    4 CAK  CAP  NAI  HAJ
CONECT      CAP    3 CAJ  OAR  OAQ
CONECT      OAR    2 CAP  HAR
CONECT      OAQ    1 CAP
CONECT      NAI    3 CAJ  HAI  H2
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAK    1 CAK
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAI    1 NAI
CONECT      HAR    1 OAR
CONECT      H2     1 NAI
END   
HET    1ME             20
HETNAM     1ME (2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID
FORMUL      1ME    C5 H11 N1 O2 S1

RESIDUE   1MF     86
CONECT      OAD    2 CBK  H1
CONECT      CBK    3 OAD  OAB  CBP
CONECT      OAB    1 CBK
CONECT      CBP    3 CBK  CAU  CAT
CONECT      CAU    3 CBP  CAM  H2
CONECT      CAM    3 CAU  CBM  H3
CONECT      CAT    3 CBP  CAL  H4
CONECT      CAL    3 CAT  CBM  H5
CONECT      CBM    3 CAM  CAL  CBG
CONECT      CBG    4 CBM  NBU  H6   H7
CONECT      NBU    3 CBG  CBD  CBE
CONECT      CBD    4 NBU  CBA  H9   H10
CONECT      CBA    4 CBD  CAZ  H11  H12
CONECT      CAZ    4 CBA  CBB  H13  H14
CONECT      CBB    4 CAZ  CBJ  H15  H16
CONECT      CBJ    3 CBB  OAC  OAA
CONECT      OAC    1 CBJ
CONECT      OAA    2 CBJ  H17
CONECT      CBE    4 NBU  CBC  H18  H19
CONECT      CBC    4 CBE  CBS  H20  H21
CONECT      CBS    3 CBC  CAP  CBT
CONECT      CAP    3 CBS  CAH  H22
CONECT      CAH    3 CAP  CAI  H23
CONECT      CAI    3 CAH  CAQ  H24
CONECT      CAQ    3 CAI  CBT  H25
CONECT      CBT    3 CBS  CAQ  OBH
CONECT      OBH    2 CBT  CBF
CONECT      CBF    4 OBH  CBL  H26  H27
CONECT      CBL    3 CBF  CAO  CAN
CONECT      CAO    3 CBL  CAW  H28
CONECT      CAW    3 CAO  CBQ  H29
CONECT      CBQ    3 CAW  CAV  CBR
CONECT      CAV    3 CBQ  CAN  H30
CONECT      CAN    3 CBL  CAV  H31
CONECT      CBR    3 CBQ  CAY  CAX
CONECT      CAY    3 CBR  CAS  H32
CONECT      CAS    3 CAY  CBO  H33
CONECT      CBO    3 CAS  CAR  OBI
CONECT      CAR    3 CBO  CAX  H34
CONECT      CAX    3 CBR  CAR  H35
CONECT      OBI    2 CBO  CBN
CONECT      CBN    3 OBI  CAJ  CAK
CONECT      CAJ    3 CBN  CAF  H36
CONECT      CAF    3 CAJ  CAE  H37
CONECT      CAE    3 CAF  CAG  H38
CONECT      CAG    3 CAE  CAK  H39
CONECT      CAK    3 CBN  CAG  H40
CONECT      H1     1 OAD
CONECT      H2     1 CAU
CONECT      H3     1 CAM
CONECT      H4     1 CAT
CONECT      H5     1 CAL
CONECT      H6     1 CBG
CONECT      H7     1 CBG
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CBA
CONECT      H12    1 CBA
CONECT      H13    1 CAZ
CONECT      H14    1 CAZ
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 OAA
CONECT      H18    1 CBE
CONECT      H19    1 CBE
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CAP
CONECT      H23    1 CAH
CONECT      H24    1 CAI
CONECT      H25    1 CAQ
CONECT      H26    1 CBF
CONECT      H27    1 CBF
CONECT      H28    1 CAO
CONECT      H29    1 CAW
CONECT      H30    1 CAV
CONECT      H31    1 CAN
CONECT      H32    1 CAY
CONECT      H33    1 CAS
CONECT      H34    1 CAR
CONECT      H35    1 CAX
CONECT      H36    1 CAJ
CONECT      H37    1 CAF
CONECT      H38    1 CAE
CONECT      H39    1 CAG
CONECT      H40    1 CAK
END   
HET    1MF             86
HETNAM     1MF 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)met
HETNAM   2 1MF hoxy]phenyl}ethyl)amino]methyl}benzoic acid
FORMUL      1MF    C40 H39 N1 O6

RESIDUE   1MG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    1MG             41
HETNAM     1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      1MG    C11 H16 N5 O8 P1

RESIDUE   1MH     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   C6   H5   H6
CONECT      C6     3 CB   C7   C11
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  H10
CONECT      O1     2 C    H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 O1
END   
HET    1MH             22
HETNAM     1MH 3-pyridin-3-yl-L-alanine
FORMUL      1MH    C8 H10 N2 O2

RESIDUE   1MI     20
CONECT      C1     4 C4   C    H1   H2
CONECT      C2     4 C    O    H3   H4
CONECT      C3     4 C    O1   H5   H6
CONECT      C4     4 C1   O2   H7   H8
CONECT      O2     2 C4   H9
CONECT      C      4 C1   C2   C3   H10
CONECT      O1     2 C3   H11
CONECT      O      2 C2   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 O2
CONECT      H10    1 C
CONECT      H11    1 O1
CONECT      H12    1 O
END   
HET    1MI             20
HETNAM     1MI 2-(hydroxymethyl)butane-1,4-diol
FORMUL      1MI    C5 H12 O3

RESIDUE   1MJ     17
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  N03  H2
CONECT      N03    3 C02  C04  H3
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C01  C04  N06
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H4
CONECT      C08    3 C07  C09  C10
CONECT      C09    3 C04  C08  H5
CONECT      C10    3 C08  O11  H7
CONECT      O11    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 N03
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H7     1 C10
END   
HET    1MJ             17
HETNAM     1MJ 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
FORMUL      1MJ    C8 H6 N2 O1

RESIDUE   1MK     51
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   S1   N2
CONECT      N1     3 C1   C5   OS1
CONECT      C7     3 C8   C12  N2
CONECT      S1     2 C6   OS1
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  F1
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      C13    4 OS1  C14  C18  C19
CONECT      C14    4 OS1  C13  C15 H201
CONECT      C15    4 OS1  C14  C16 H211
CONECT      C16    4 OS1  C15  C17  C20
CONECT      C17    4 OS1  C16  C18 H221
CONECT      N2     3 C6   C7   H12
CONECT      C18    4 OS1  C13  C17 H231
CONECT      C19    4 C13  H14  H15  H16
CONECT      C20    4 C16  C21  C22  H17
CONECT      C21    4 C20  H18  H19  H20
CONECT      C22    4 C20  H21  H22  H23
CONECT      F1     1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H12    1 N2
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT     H201    1 C14
CONECT     H211    1 C15
CONECT     H221    1 C17
CONECT     H231    1 C18
CONECT      CL1    1 OS1
END   
HET    1MK             51
HETNAM     1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbo
HETNAM   2 1MK thioamide)osmium(II)
FORMUL      1MK    C22 H23 Cl1 F1 N2 Os1 S1

RESIDUE   1ML     76
CONECT      C01    3 C02  C06  C14
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  O07
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  N17
CONECT      O07    2 C03  C08
CONECT      C08    3 O07  C09  C13
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  N30
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C08  C12  H7
CONECT      C14    3 C01  O15  O16
CONECT      O15    2 C14  H8
CONECT      O16    1 C14
CONECT      N17    3 C06  C18  C21
CONECT      C18    4 N17  C19  C20  H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      C20    4 C18  H13  H14  H15
CONECT      C21    3 N17  C23  O22
CONECT      C23    4 C21  C24  C28  H16
CONECT      O22    1 C21
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C25  C27  C29  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C23  C27  H24  H25
CONECT      C29    4 C26  H26  H27  H28
CONECT      N30    3 C11  C31  H29
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C38
CONECT      C34    3 C33  C35  H30
CONECT      C35    3 C34  C36  H31
CONECT      C36    3 C35  C37  O39
CONECT      C37    3 C36  C38  H32
CONECT      C38    3 C33  C37  H33
CONECT      O39    2 C36  C40
CONECT      C40    4 O39  H34  H35  H36
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 O15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 N30
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C37
CONECT      H33    1 C38
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C40
END   
HET    1ML             76
HETNAM     1ML 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-met
HETNAM   2 1ML hylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
FORMUL      1ML    C32 H36 N2 O6

RESIDUE   1MM     41
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   N10  O9
CONECT      N10    3 C9   C2'  H10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  N5'  C7'
CONECT      N5'    2 C6'  C4'
CONECT      C4'    3 N5'  N3'  O4'
CONECT      N3'    2 C2'  C4'
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      O4'    2 C4'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1MM             41
HETSYN     1MM METSULFURON METHYL
HETNAM     1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI
HETNAM   2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE
FORMUL      1MM    C14 H15 N5 O6 S1

RESIDUE   1MN     50
CONECT      C3     3 C2   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   BR1  C4
CONECT      BR1    1 C1
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C18  H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1   H6   H7   H8
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   C11  O2   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  H16
CONECT      O2     2 C10  C18
CONECT      C18    4 C7   O2   C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  BR2  C23
CONECT      BR2    1 C22
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
END   
HET    1MN             50
HETNAM     1MN (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorp
HETNAM   2 1MN holin-3-one
FORMUL      1MN    C24 H21 Br2 N1 O2

RESIDUE   1MO     50
CONECT      C3     3 C2   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   CL1  C4
CONECT      CL1    1 C1
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C18  H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1   H6   H7   H8
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   C11  O2   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  H16
CONECT      O2     2 C10  C18
CONECT      C18    4 C7   O2   C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  CL2  C23
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
END   
HET    1MO             50
HETNAM     1MO (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmor
HETNAM   2 1MO pholin-3-one
FORMUL      1MO    C24 H21 Cl2 N1 O2

RESIDUE   1MQ     60
CONECT      C3     3 C2   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   CL1  C4
CONECT      CL1    1 C1
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C18  H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1   C25  C26  H6
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   C11  O2   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      O2     2 C10  C18
CONECT      C18    4 C7   O2   C19  H14
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  CL2  C23
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C19  C23  H18
CONECT      C25    3 C8   C27  H19
CONECT      C26    3 C8   O3   O4
CONECT      O3     1 C26
CONECT      O4     2 C26  H20
CONECT      C27    3 C25  C28  H21
CONECT      C28    4 C27  H22  H23  H24
CONECT      F1     1 C15
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 O4
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
END   
HET    1MQ             60
HETNAM     1MQ (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluo
HETNAM   2 1MQ robenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
FORMUL      1MQ    C28 H24 Cl2 F1 N1 O4

RESIDUE   1MR     17
CONECT      CAA    4 NAG HAA1 HAA2 HAA3
CONECT      NAG    3 CAA  CAH HNAG
CONECT      CAH    3 NAG  CAE  CAF
CONECT      CAE    3 CAH  CAC  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAH  CAD  HAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HNAG    1 NAG
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    1MR             17
HETNAM     1MR N-METHYLANILINE
FORMUL      1MR    C7 H9 N1

RESIDUE   1MS     34
CONECT      O8     1 N7
CONECT      N7     3 O8   O9   C1
CONECT      O9     1 N7
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   S10
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10  C14 HN13
CONECT      C14    3 N13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C18 HN16
CONECT      C18    3 N16  N17  N19
CONECT      N17    2 C18  C23
CONECT      C23    3 N17  C22  H23
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C22  C21  N19
CONECT      C21    4 C20  H21 H21A H21B
CONECT      N19    2 C18  C20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN13    1 N13
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    1MS             34
HETNAM     1MS N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesul
HETNAM   2 1MS fonamide
FORMUL      1MS    C12 H11 N5 O5 S1

RESIDUE   1MT     63
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C3
CONECT      C2     3 C1   C6   F1
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C2   C5   C7
CONECT      C7     4 C6   C8   C18  H4
CONECT      C8     4 C7   C15  N4   H5
CONECT      C9     4 C10  C18  N4   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  H9   H10  H11
CONECT      C13    4 C11  H12  H13  H14
CONECT      C14    4 C11  H15  H16  H17
CONECT      C15    3 C8   O1   N1
CONECT      O1     1 C15
CONECT      N1     3 C15  C17  H18
CONECT      C17    4 N1   C16  H19  H20
CONECT      C18    4 C7   C9   C19  C25
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  CL2  C23
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  N2
CONECT      N2     3 C24  C25  H24
CONECT      C25    3 C18  N2   O2
CONECT      O2     1 C25
CONECT      F1     1 C2
CONECT      C16    4 C17  N3   H25  H26
CONECT      N3     3 C16  H27  H28
CONECT      N4     3 C8   C9   H30
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 N1
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H24    1 N2
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 N3
CONECT      H28    1 N3
CONECT      H30    1 N4
END   
HET    1MT             63
HETNAM     1MT (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro
HETNAM   2 1MT -2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihy
HETNAM   3 1MT drospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
FORMUL      1MT    C25 H29 Cl2 F1 N4 O2

RESIDUE   1MU     36
CONECT      CAI    3 CAK  CAS  H1
CONECT      CAK    3 CAI  CAT  H2
CONECT      CAT    3 CAK  CAQ  CAL
CONECT      CAQ    3 CAT  OAE  OAA
CONECT      OAE    2 CAQ  H3
CONECT      OAA    1 CAQ
CONECT      CAL    3 CAT  CAJ  H4
CONECT      CAJ    3 CAL  CAS  H5
CONECT      CAS    3 CAI  CAJ  CAN
CONECT      CAN    4 CAS  CAM  H6   H7
CONECT      CAM    4 CAN  NAO  H8   H9
CONECT      NAO    3 CAM  SAW  H10
CONECT      SAW    4 NAO  OAC  OAD  CAU
CONECT      OAC    1 SAW
CONECT      OAD    1 SAW
CONECT      CAU    3 SAW  CAH  CAV
CONECT      CAH    3 CAU  CAG  H11
CONECT      CAG    3 CAH  SAP  H12
CONECT      SAP    2 CAG  CAV
CONECT      CAV    3 CAU  SAP  CAR
CONECT      CAR    3 CAV  OAF  OAB
CONECT      OAF    2 CAR  H13
CONECT      OAB    1 CAR
CONECT      H1     1 CAI
CONECT      H2     1 CAK
CONECT      H3     1 OAE
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 NAO
CONECT      H11    1 CAH
CONECT      H12    1 CAG
CONECT      H13    1 OAF
END   
HET    1MU             36
HETNAM     1MU 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carb
HETNAM   2 1MU oxylic acid
FORMUL      1MU    C14 H13 N1 O6 S2

RESIDUE   1MV     41
CONECT      OAU    1 PAS
CONECT      PAS    4 OAU  OAV  OAW  CAR
CONECT      OAV    2 PAS  H1
CONECT      OAW    2 PAS  H2
CONECT      CAR    4 PAS  PAT  NAJ  H3
CONECT      PAT    4 CAR  OAX  OAZ  OAY
CONECT      OAX    1 PAT
CONECT      OAZ    2 PAT  H4
CONECT      OAY    2 PAT  H5
CONECT      NAJ    3 CAR  C4   H6
CONECT      C4     3 NAJ  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   SAE  C5
CONECT      SAE    2 C6   CAD
CONECT      C5     3 C4   C6   CAC
CONECT      CAC    3 C5   CAD  H8
CONECT      CAD    3 SAE  CAC  CAK
CONECT      CAK    3 CAD  CAL  CAP
CONECT      CAL    3 CAK  CAM  H10
CONECT      CAM    3 CAL  CAN  H11
CONECT      CAN    3 CAM  CAQ  CAO
CONECT      CAQ    4 CAN  H12  H13  H14
CONECT      CAO    3 CAN  CAP  H15
CONECT      CAP    3 CAK  CAO  H16
xxCONECT      H1     1 OAV
xxCONECT      H2     1 OAW
CONECT      H3     1 CAR
xxCONECT      H4     1 OAZ
xxCONECT      H5     1 OAY
CONECT      H6     1 NAJ
CONECT      H7     1 C2
CONECT      H8     1 CAC
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAO
CONECT      H16    1 CAP
END   
HET    1MV             41
HETNAM     1MV ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}
HETNAM   2 1MV methanediyl)bis(phosphonic acid)
FORMUL      1MV    C14 H15 N3 O6 P2 S1

RESIDUE   1MW     39
CONECT      CAI    3 CAK  CAT  H1
CONECT      CAK    3 CAI  CAU  H2
CONECT      CAU    3 CAK  CAR  CAL
CONECT      CAR    3 CAU  OAE  OAA
CONECT      OAE    2 CAR  H3
CONECT      OAA    1 CAR
CONECT      CAL    3 CAU  CAJ  H4
CONECT      CAJ    3 CAL  CAT  H5
CONECT      CAT    3 CAI  CAJ  CAO
CONECT      CAO    4 CAT  CAM  H6   H7
CONECT      CAM    4 CAO  CAN  H8   H9
CONECT      CAN    4 CAM  NAP  H10  H11
CONECT      NAP    3 CAN  SAX  H12
CONECT      SAX    4 NAP  OAC  OAD  CAV
CONECT      OAC    1 SAX
CONECT      OAD    1 SAX
CONECT      CAV    3 SAX  CAH  CAW
CONECT      CAH    3 CAV  CAG  H13
CONECT      CAG    3 CAH  SAQ  H14
CONECT      SAQ    2 CAG  CAW
CONECT      CAW    3 CAV  SAQ  CAS
CONECT      CAS    3 CAW  OAF  OAB
CONECT      OAF    2 CAS  H15
CONECT      OAB    1 CAS
CONECT      H1     1 CAI
CONECT      H2     1 CAK
CONECT      H3     1 OAE
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 NAP
CONECT      H13    1 CAH
CONECT      H14    1 CAG
CONECT      H15    1 OAF
END   
HET    1MW             39
HETNAM     1MW 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-car
HETNAM   2 1MW boxylic acid
FORMUL      1MW    C15 H15 N1 O6 S2

RESIDUE   1MX     43
CONECT      C      3 N    N1   N2
CONECT      N      3 C    HN   HNA
CONECT      O      1 C1
CONECT      C1     3 O    N1   C2
CONECT      N1     3 C    C1   HN1
CONECT      O1     1 C6
CONECT      C2     3 C1   C3   N4
CONECT      N2     2 C    C3
CONECT      O2     1 C9
CONECT      C3     3 C2   N2   N3
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   C6
CONECT      N4     2 C2   C5
CONECT      C5     3 C4   N4   H5
CONECT      N5     3 C6   C7   HN5
CONECT      C6     3 O1   C4   N5
CONECT      N6     3 C8   C9   HN6
CONECT      C7     4 N5   C8   H7   H7A
CONECT      N7     3 C9   C10  HN7
CONECT      C8     4 N6   C7   H8   H8A
CONECT      C9     3 O2   N6   N7
CONECT      C10    3 N7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    1MX             43
HETNAM     1MX 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-d
HETNAM   2 1MX ihydropteridine-7-carboxamide
FORMUL      1MX    C16 H16 N8 O3

RESIDUE   1MY     53
CONECT      C20    3 C19  C10  H1
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C10  H4
CONECT      C10    3 C20  C16  C6
CONECT      C6     4 C10  O1   C5   H5
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C21  C8   H6
CONECT      C21    4 C7   C22  H7   H8
CONECT      C22    3 C21  O5   O4
CONECT      O5     2 C22  H9
CONECT      O4     1 C22
CONECT      C8     3 C7   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C1   C5
CONECT      C1     4 N1   C3   C2   H10
CONECT      C3     4 C1   C4   H11  H12
CONECT      C4     4 C3   H13  H14  H15
CONECT      C2     4 C1   O3   H16  H17
CONECT      O3     2 C2   H18
CONECT      C5     4 C6   N1   C9   H19
CONECT      C9     3 C5   C11  C15
CONECT      C11    3 C9   C12  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  CL1  C14
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C9   C14  H23
CONECT      H1     1 C20
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 O5
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 O3
CONECT      H19    1 C5
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C15
END   
HET    1MY             53
HETNAM     1MY {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2
HETNAM   2 1MY S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
FORMUL      1MY    C22 H23 Cl2 N1 O5

RESIDUE   1MZ     13
CONECT      N1     3 C2   C5   CM1
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
END   
HET    1MZ             13
HETNAM     1MZ 1-METHYLIMIDAZOLE
FORMUL      1MZ    C4 H7 N2 1+

RESIDUE    1N     80
CONECT      N13    3 C28  H1   H2
CONECT      C28    3 N13  N12  N11
CONECT      N12    2 C28  H3
CONECT      N11    3 C28  C18  H4
CONECT      C18    4 N11  C10  C19  H5
CONECT      C10    4 C18  C9   O2   H6
CONECT      C9     4 C10  C8   H7   H8
CONECT      O2     2 C10  C11
CONECT      C11    3 O2   C17  C12
CONECT      C17    3 C11  C16  H9
CONECT      C16    3 C17  C14  H10
CONECT      C14    3 C16  C13  N4
CONECT      C13    3 C14  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      N4     3 C14  C15  H13
CONECT      C15    3 N4   N6   N5
CONECT      N6     2 C15  H14
CONECT      N5     3 C15  H15  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  N7   C8   H19
CONECT      N7     3 C20  C21  H20
CONECT      C21    3 N7   C27  C22
CONECT      C27    3 C21  C26  H21
CONECT      C26    3 C27  C24  H22
CONECT      C24    3 C26  C23  N8
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      N8     3 C24  C25  H25
CONECT      C25    3 N8   N10  N9
CONECT      N10    2 C25  H26
CONECT      N9     3 C25  H27  H28
CONECT      C8     4 C9   C20  O1   H29
CONECT      O1     2 C8   C5
CONECT      C5     3 O1   C4   C6
CONECT      C4     3 C5   C3   H30
CONECT      C3     3 C4   C2   H31
CONECT      C6     3 C5   C7   H32
CONECT      C7     3 C6   C2   H33
CONECT      C2     3 C3   C7   N3
CONECT      N3     3 C2   C1   H34
CONECT      C1     3 N3   N2   N1
CONECT      N2     3 C1   H35  H36
CONECT      N1     2 C1   H37
CONECT      H1     1 N13
CONECT      H2     1 N13
CONECT      H3     1 N12
CONECT      H4     1 N11
CONECT      H5     1 C18
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 N4
CONECT      H14    1 N6
CONECT      H15    1 N5
CONECT      H16    1 N5
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N7
CONECT      H21    1 C27
CONECT      H22    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C22
CONECT      H25    1 N8
CONECT      H26    1 N10
CONECT      H27    1 N9
CONECT      H28    1 N9
CONECT      H29    1 C8
CONECT      H30    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C6
CONECT      H33    1 C7
CONECT      H34    1 N3
CONECT      H35    1 N2
CONECT      H36    1 N2
CONECT      H37    1 N1
END   
HET    1N              80
HETNAM     1N  1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidop
HETNAM   2 1N  henoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]gu
HETNAM   3 1N  anidine
FORMUL      1N     C28 H37 N13 O2

RESIDUE   1N0     40
CONECT      O20    1 C15
CONECT      C15    3 O20  C16  N14
CONECT      C16    4 C15  C17  H1   H17
CONECT      C17    4 C16  C18  H2   H18
CONECT      C18    3 C17  O19  N14
CONECT      O19    1 C18
CONECT      N14    3 C15  C18  C13
CONECT      C13    4 N14  C12  H3   H4
CONECT      C12    4 C13  C11  H5   H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C9   N4   H13  H14
CONECT      N4     3 C8   C3   C5
CONECT      C3     3 N4   O7   C2
CONECT      O7     1 C3
CONECT      C2     4 C3   C1   H15  H19
CONECT      C5     3 N4   O6   C1
CONECT      O6     1 C5
CONECT      C1     4 C2   C5   H16  H20
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C2
CONECT      H20    1 C1
END   
HET    1N0             40
HETSYN     1N0 bis(maleimido)hexane, bound form
HETNAM     1N0 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione
FORMUL      1N0    C14 H20 N2 O4

RESIDUE   1N1     59
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   N2   O
CONECT      N6     3 C20  C17  C18
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C4
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C12  N    N4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   N5
CONECT      C14    3 C15  N3   N4
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 N5   C17 H161 H162
CONECT      C19    4 N5   C18 H191 H192
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 C20  O1  H211 H212
CONECT      N      3 C11  C    HN
CONECT      C      3 N    N1   S
CONECT      N1     2 C1   C
CONECT      S      2 C2   C
CONECT      N2     3 C3   C4   HN2
CONECT      C4     3 C9   N2   C5
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C7   C5   H6
CONECT      CL     1 C5
CONECT      O      1 C3
CONECT      N3     2 C13  C14
CONECT      N4     2 C11  C14
CONECT      N5     3 C13  C16  C19
CONECT      C17    4 N6   C16 H171 H172
CONECT      C18    4 N6   C19 H181 H182
CONECT      O1     2 C21  HO1
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN     1 N
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO1    1 O1
END   
HET    1N1             59
HETSYN     1N1 Dasatinib
HETNAM     1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI
HETNAM   2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL
HETNAM   3 1N1 E-5-CARBOXAMIDE
FORMUL      1N1    C22 H26 Cl1 N7 O2 S1

RESIDUE   1N2     28
CONECT      OAA    1 CAK
CONECT      CAK    3 OAA  CAE  NAO
CONECT      CAE    4 CAK  CAF  H1   H9
CONECT      CAF    4 CAE  CAL  H2   H10
CONECT      CAL    3 CAF  OAB  NAO
CONECT      OAB    1 CAL
CONECT      NAO    3 CAK  CAL  CAI
CONECT      CAI    4 NAO  CAJ  H3   H4
CONECT      CAJ    4 CAI  NAP  H5   H6
CONECT      NAP    3 CAJ  CAM  CAN
CONECT      CAM    3 NAP  OAC  CAG
CONECT      OAC    1 CAM
CONECT      CAG    4 CAM  CAH  H7   H11
CONECT      CAH    4 CAG  CAN  H8   H12
CONECT      CAN    3 NAP  CAH  OAD
CONECT      OAD    1 CAN
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAH
END   
HET    1N2             28
HETNAM     1N2 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione
FORMUL      1N2    C10 H12 N2 O4

RESIDUE   1N3     55
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   H7
CONECT      C9     3 C6   N10  N13
CONECT      N10    3 C9   C11  H8
CONECT      C11    3 N10  C12  N17
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 C9   C12
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  N17  H10
CONECT      N17    2 C11  C16
CONECT      BR1    1 C15
CONECT      N19    3 C14  C20  H11
CONECT      C20    4 N19  C21  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N23  H16  H17
CONECT      N23    3 C22  C24  H18
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  C28  C29
CONECT      C27    4 C26  C28  H19  H20
CONECT      C28    4 C26  C27  H21  H22
CONECT      C29    4 C26  N30  H23  H24
CONECT      N30    3 C29  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 N10
CONECT      H10    1 C16
CONECT      H11    1 N19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 N23
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 N30
CONECT      H26    1 N30
END   
HET    1N3             55
HETNAM     1N3 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-i
HETNAM   2 1N3 midazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarb
HETNAM   3 1N3 oxamide
FORMUL      1N3    C21 H25 Br1 N6 O2

RESIDUE   1N4     27
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAH  H4   H5
CONECT      CAH    4 CAG  CAK  H6   H7
CONECT      CAK    3 CAH  CAF  CAL
CONECT      CAF    3 CAK  NAI  H8
CONECT      NAI    2 CAF  NAN
CONECT      NAN    3 NAI  OAE  CAL
CONECT      OAE    2 NAN  H9
CONECT      CAL    3 CAK  NAN  CA
CONECT      CA     4 CAL  C    N    H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H11
CONECT      N      3 CA   H12  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 OAE
CONECT      H10    1 CA
CONECT      H11    1 O
CONECT      H12    1 N
CONECT      H13    1 N
END   
HET    1N4             27
HETNAM     1N4 (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic 
HETNAM   2 1N4 acid
FORMUL      1N4    C8 H13 N3 O3

RESIDUE   1N5     26
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O4     2 C4   HO4
CONECT      C7     4 C6   O7   H7   H7A
CONECT      C4     4 C3   O4   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      O2     2 C2   HO2
CONECT      O7     2 C7   HO7
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO7    1 O7
CONECT     HO1A    1 O1A
END   
HET    1N5             26
HETNAM     1N5 (2R,4S)-2,4,7-trihydroxyheptanoic acid
FORMUL      1N5    C7 H14 O5

RESIDUE   1N6     51
CONECT      FAC    1 CBD
CONECT      CBD    4 FAC  FAD  FAE  CAV
CONECT      FAD    1 CBD
CONECT      FAE    1 CBD
CONECT      CAV    3 CBD  CAK  CAI
CONECT      CAK    3 CAV  CAU  H1
CONECT      CAI    3 CAV  CAF  H2
CONECT      CAF    3 CAI  CAH  H3
CONECT      CAH    3 CAF  CAU  H4
CONECT      CAU    3 CAK  CAH  NAR
CONECT      NAR    3 CAU  C6   H5
CONECT      C6     3 NAR  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAY  C4
CONECT      CAY    3 C5   OAB  NAT
CONECT      OAB    1 CAY
CONECT      NAT    3 CAY  CAG  H23
CONECT      CAG    3 NAT  CAJ  H6
CONECT      CAJ    3 CAG  C4   H7
CONECT      C4     3 C5   CAJ  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAS
CONECT      NAS    3 C2   CBC  H9
CONECT      CBC    4 NAS  CAN  CAO  H10
CONECT      CAN    4 CBC  CAL  H11  H12
CONECT      CAL    4 CAN  CBB  H13  H14
CONECT      CBB    4 CAL  NAA  CAM  H15
CONECT      NAA    3 CBB  H16  H17
CONECT      CAM    4 CBB  CAO  H19  H20
CONECT      CAO    4 CBC  CAM  H21  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 NAR
CONECT      H6     1 CAG
CONECT      H7     1 CAJ
CONECT      H9     1 NAS
CONECT      H10    1 CBC
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CBB
CONECT      H16    1 NAA
CONECT      H17    1 NAA
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 NAT
END   
HET    1N6             51
HETNAM     1N6 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluorometh
HETNAM   2 1N6 yl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one
FORMUL      1N6    C20 H21 F3 N6 O1

RESIDUE   1N7    102
CONECT      C1     4 C2   C12  H1   H2
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C5   C8   C20  H11
CONECT      C10    4 C5   H12  H13  H14
CONECT      C11    4 C2   H15  H16  H17
CONECT      C12    4 C1   C13  H18  H19
CONECT      C13    4 C12  C14  O2   H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    4 C2   C14  C16  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C17    4 C16  C18  O3   H26
CONECT      C18    4 C6   C17  C19  H27
CONECT      C19    4 C2   C3   C18  H28
CONECT      C20    4 C9   C21  C22  H29
CONECT      C21    4 C20  H30  H31  H32
CONECT      C22    4 C20  C23  H33  H34
CONECT      C23    4 C22  C24  H35  H36
CONECT      C24    3 C23  N1   O1
CONECT      N1     3 C24  H41  C25
CONECT      O1     1 C24
CONECT      O2     2 C13  H43
CONECT      O3     2 C17  H44
CONECT      O4     2 C4   H45
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H41    1 N1
CONECT      H43    1 O2
CONECT      H44    1 O3
CONECT      H45    1 O4
CONECT      C25    4 N1   C26  H37  H38
CONECT      C26    4 C25  C27  H39  H40
CONECT      C27    4 C26  N2   H42  H46
CONECT      N2     4 C27  C28  C29  C30
CONECT      C28    4 N2   C31  H47  H48
CONECT      C29    4 N2   H49  H50  H51
CONECT      C30    4 N2   H52  H53  H54
CONECT      C31    4 C28  C32  O5   H55
CONECT      C32    4 C31  S1   H56  H57
CONECT      O5     2 C31  H58
CONECT      S1     4 C32  O7   O8   O6
CONECT      O7     1 S1
CONECT      O8     2 S1   H59
CONECT      O6     1 S1
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H42    1 C27
CONECT      H46    1 C27
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C29
CONECT      H52    1 C30
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H55    1 C31
CONECT      H56    1 C32
CONECT      H57    1 C32
CONECT      H58    1 O5
CONECT      H59    1 O8
END   
HET    1N7            102
HETSYN     1N7 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7bet
HETSYN   2 1N7 a,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}pr
HETSYN   3 1N7 opyl)propan-1-aminium
HETNAM     1N7 CHAPSO
FORMUL      1N7    C32 H59 N2 O8 S1 1+

RESIDUE   1N8     72
CONECT      C22    3 C23  C24  H22
CONECT      C23    3 C22  C11  H23
CONECT      C11    3 C23  C14  C12
CONECT      C14    3 C11  N3   O1
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C20  C16
CONECT      C20    3 C15  C19  N4
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C21    4 C17  F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      O1     1 C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C24  C8
CONECT      C24    3 C22  C13  C25
CONECT      C25    4 C24 H251 H252 H253
CONECT      N4     3 C20  C26  HN4
CONECT      C26    3 N4   C27  O2
CONECT      C27    4 C26  N6  H271 H272
CONECT      N6     3 C27  C28  C29
CONECT      C28    4 N6   C30 H281 H282
CONECT      C29    4 N6   C5  H291 H292
CONECT      C30    4 C28 H301 H302 H303
CONECT      C5     4 C29  H51  H52  H53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N5   C10
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N2
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      N2     3 C6   C1   HN2
CONECT      C1     4 N2   H11 H12A  H13
CONECT      O2     1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN4    1 N4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
END   
HET    1N8             72
HETSYN     1N8 AMINOQUINAZOLINE 36
HETNAM     1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN
HETNAM   2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID
HETNAM   3 1N8 E
FORMUL      1N8    C30 H31 F3 N6 O2

RESIDUE   1N9     96
CONECT      C13    3 N1   N3   N4
CONECT      N1     2 C13  C19
CONECT      C19    3 N1   C20  N6
CONECT      C20    3 C19  C5   H20
CONECT      C5     3 C20  N3   H5
CONECT      N3     2 C13  C5
CONECT      N4     3 C13  C9   HN4
CONECT      C9     3 N4   C18  C24
CONECT      N6     3 C19  C10  C12
CONECT      C10    3 N6   C11  C14
CONECT      C11    3 C10  C17  O4
CONECT      C12    3 N6   O1   O2
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C11  C16  H17
CONECT      C18    3 C9   C21  H18
CONECT      C21    3 C18  C22  O7
CONECT      C22    3 C21  C23  O5
CONECT      C23    3 C22  C24  O6
CONECT      C24    3 C9   C23  H24
CONECT      O1     2 C12  C25
CONECT      C25    3 O1   C26  C30
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C26 H321 H322 H323
CONECT      O6     2 C23  C33
CONECT      C33    4 O6  H331 H332 H333
CONECT      O2     1 C12
CONECT      O3     2 C16  C37
CONECT      O4     2 C11  C36
CONECT      C36    4 O4  H361 H362 H363
CONECT      C37    4 O3  H371 H372 H373
CONECT      O5     2 C22  C7
CONECT      C7     4 O5   C8   H71  H72
CONECT      C8     4 C7   C35  H81  H82
CONECT      C35    4 C8   N5  H351 H352
CONECT      O7     2 C21  C34
CONECT      C34    4 O7  H341 H342 H343
CONECT      C1     4 N2   C6   H11  H12
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C35  C4   C6
CONECT      C6     4 C1   N5   H61  H62
CONECT      C2     4 N2   H21  H22  H23
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    1N9             96
HETNAM     1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER
HETNAM   2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET
HETNAM   3 1N9 HOXYPHENYL)CARBAMATE
FORMUL      1N9    C37 H46 N6 O7

RESIDUE   1NA     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    1NA             33
HETSYN     1NA 1NA
HETNAM     1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE
FORMUL      1NA    C9 H17 N1 O6

RESIDUE   1NB     28
CONECT      C7     4 C8   C27  C30  H7
CONECT      C8     4 C7   C9   C29  H8
CONECT      C9     4 C8   C26  H91  H92
CONECT      C17    3 C27  C19  H17
CONECT      O5     1 C30
CONECT      O4     2 C29  HO4
CONECT      C26    4 C9   C28 H261 H262
CONECT      C29    4 C8   O4   C28  H29
CONECT      C27    4 C7   C17 H271 H272
CONECT      C28    4 C26  C29 H281 H282
CONECT      C19    3 C17 H191 H192
CONECT      C30    3 C7   O5   H30
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H17    1 C17
CONECT      HO4    1 O4
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H30    1 C30
END   
HET    1NB             28
HETSYN     1NB GR143783
HETNAM     1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
FORMUL      1NB    C10 H16 O2

RESIDUE   1ND     46
CONECT      O      1 C15
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     2 C2   N2
CONECT      C2     3 C1   N1   C8
CONECT      F2     1 C1
CONECT      N2     3 N1   C3   C9
CONECT      C3     3 N2   C4   C8
CONECT      F3     1 C1
CONECT      N3     3 C15  C16  C19
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C2   C3   C7
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O    N3   C12
CONECT      C16    4 N3   C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 N3   C18  H19 H19A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    1ND             46
HETNAM     1ND 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL
HETNAM   2 1ND )-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
FORMUL      1ND    C19 H20 F3 N3 O1

RESIDUE   1NE     42
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N12    3 C9   N13  C20
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  C15  C21
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 N12  C15  C19
CONECT      C21    4 C14  F22  F23  F24
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    1NE             42
HETNAM     1NE N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-
HETNAM   2 1NE 1H-INDAZOL-1-YL]BENZAMIDE
FORMUL      1NE    C17 H18 F3 N3 O1

RESIDUE   1NF     46
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C11
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C19
CONECT      N2     3 C3   N3   C18
CONECT      C3     3 C2   N2   C4
CONECT      F3     1 C19
CONECT      N3     2 N2   C12
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C19
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     4 N1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 N1   O1   C10
CONECT      C12    3 N3   C13  C19
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 N2   C13  C17
CONECT      C19    4 F2   F3   F4   C12
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    1NF             46
HETNAM     1NF N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-
HETNAM   2 1NF 1H-INDAZOL-1-YL]BENZAMIDE
FORMUL      1NF    C19 H19 F4 N3 O1

RESIDUE   1NG     49
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C13
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C14
CONECT      C8     3 N7   C9   C13
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C5   C8   C12
CONECT      C14    3 N7   C15  C27
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C26
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N21  C24  H25 H25A
CONECT      C26    3 C17  C27  H26
CONECT      C27    3 C14  C26  H27
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    1NG             49
HETNAM     1NG 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUO
HETNAM   2 1NG ROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
FORMUL      1NG    C20 H22 F3 N3 O1

RESIDUE   1NH     65
CONECT      C4     4 C1   H41  H42  H43
CONECT      C1     3 C4   C3   C2
CONECT      C3     4 C1   C5   H31  H32
CONECT      C5     4 C3   C7   H51  H52
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C8   C9
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   O8   H91  H92
CONECT      O8     2 C9   C11
CONECT      C11    4 O8   C17 H111 H112
CONECT      C17    3 C11  C18  C16
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C16  C15
CONECT      C16    3 C17  C14  H16
CONECT      C15    3 C14  O9   C19
CONECT      O9     1 C15
CONECT      C19    3 C15  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C2     3 C1   C10  H2
CONECT      C10    4 C2   O3  H101 H102
CONECT      O3     2 C10  P2
CONECT      P2     4 O3   O7   O1   O2
CONECT      O7     1 P2
CONECT      O1     2 P2   HO1
CONECT      O2     2 P2   P1
CONECT      P1     4 O2   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO1    1 O1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    1NH             65
HETNAM     1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D
HETNAM   2 1NH IENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      1NH    C24 H30 O9 P2

RESIDUE   1NI    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C11  C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C20    4 C21  N19  C23  H20
CONECT      C21    3 C20  N26  O22
CONECT      C24    4 C23 H241 H242 H243
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C32  C28  H27
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    3 C33  O36  N37
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C7   C5   H61  H62
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  HNJ
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      O34    2 C32  HOY
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN3
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN'
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNJ    1 N19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      HOY    1 O34
CONECT      HN3    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN'    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    1NI            116
HETSYN     1NI LP-130
HETNAM     1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3
HETNAM   2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID
HETNAM   3 1NI  [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP
HETNAM   4 1NI YL]-AMIDE
FORMUL      1NI    C45 H58 N6 O7

RESIDUE   1NJ     70
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C21
CONECT      N3     3 C2   C5   H1
CONECT      C5     3 N3   C6   C19
CONECT      C6     3 C5   C8   H2
CONECT      C8     3 C6   C10  H3
CONECT      C10    3 C8   C11  C17
CONECT      C11    3 C10  N12  N15
CONECT      N12    3 C11  H4   H5
CONECT      N15    2 C11  H6
CONECT      C17    3 C10  C19  H7
CONECT      C19    3 C5   C17  H8
CONECT      C21    3 C2   N22  C33
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  O24  C29
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H9   H10  H11
CONECT      C29    3 C23  C31  H12
CONECT      C31    3 C29  C33  H13
CONECT      C33    3 C21  C31  C34
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C37  H14
CONECT      C37    3 C35  C46  H15
CONECT      C39    3 C34  C40  C44
CONECT      C40    3 C39  O41  O43
CONECT      O41    1 C40
CONECT      O43    2 C40  H16
CONECT      C44    3 C39  C46  H17
CONECT      C46    3 C37  C44  C47
CONECT      C47    3 C46  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47  C51  H18
CONECT      C51    4 N49  C53  C58  H19
CONECT      C53    4 C51  O56  H20  H21
CONECT      O56    2 C53  H22
CONECT      C58    4 C51  C59  C63  C67
CONECT      C59    4 C58  H23  H24  H25
CONECT      C63    4 C58  H26  H27  H28
CONECT      C67    4 C58  H29  H30  H31
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 N12
CONECT      H5     1 N12
CONECT      H6     1 N15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C35
CONECT      H15    1 C37
CONECT      H16    1 O43
CONECT      H17    1 C44
CONECT      H18    1 N49
CONECT      H19    1 C51
CONECT      H20    1 C53
CONECT      H21    1 C53
CONECT      H22    1 O56
CONECT      H23    1 C59
CONECT      H24    1 C59
CONECT      H25    1 C59
CONECT      H26    1 C63
CONECT      H27    1 C63
CONECT      H28    1 C63
CONECT      H29    1 C67
CONECT      H30    1 C67
CONECT      H31    1 C67
END   
HET    1NJ             70
HETNAM     1NJ 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridi
HETNAM   2 1NJ n-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carba
HETNAM   3 1NJ moyl}benzoic acid
FORMUL      1NJ    C28 H31 N5 O6

RESIDUE   1NK     72
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     4 C2   C6   N8   H10
CONECT      C6     4 C5   O7   H11  H12
CONECT      O7     2 C6   H13
CONECT      N8     3 C5   C9   H14
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H17
CONECT      C17    3 C15  O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      C20    3 C14  C21  C25
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  N24  O40
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  C26
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H21
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C31  C33  C38
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C29  C33  H24
CONECT      C35    3 C33  C36  H25
CONECT      C36    3 C35  N37  H26
CONECT      N37    2 C36  C38
CONECT      C38    3 C32  N37  N39
CONECT      N39    3 C38  H27  H28
CONECT      O40    2 C23  C41
CONECT      C41    4 O40  H29  H30  H31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O7
CONECT      H14    1 N8
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 O18
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 N28
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 N39
CONECT      H28    1 N39
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C41
END   
HET    1NK             72
HETNAM     1NK 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyri
HETNAM   2 1NK din-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]car
HETNAM   3 1NK bamoyl}benzoic acid
FORMUL      1NK    C30 H31 N5 O6

RESIDUE   1NL     69
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     4 C2   C6   N8   H10
CONECT      C6     4 C5   O7   H11  H12
CONECT      O7     2 C6   H13
CONECT      N8     3 C5   C9   H14
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H17
CONECT      C17    3 C15  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H18
CONECT      C20    3 C14  C21  C25
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  N24  O38
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  C26
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H21
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C29  C33  H25
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  H26  H27
CONECT      O38    2 C23  C39
CONECT      C39    4 O38  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O7
CONECT      H14    1 N8
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 O19
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 N28
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C34
CONECT      H26    1 N37
CONECT      H27    1 N37
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
END   
HET    1NL             69
HETNAM     1NL 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-
HETNAM   2 1NL yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl
HETNAM   3 1NL }benzoic acid
FORMUL      1NL    C28 H30 N4 O7

RESIDUE   1NM     45
CONECT      FAD    1 CAJ
CONECT      CAJ    4 FAD  CAK  H1   H2
CONECT      CAK    4 CAJ  OAQ  H3   H4
CONECT      OAQ    2 CAK  CAZ
CONECT      CAZ    3 OAQ  CAI  CAY
CONECT      CAI    3 CAZ  CAW  H5
CONECT      CAY    3 CAZ  OAP  CAF
CONECT      OAP    2 CAY  CAA
CONECT      CAA    4 OAP  H6   H7   H8
CONECT      CAF    3 CAY  CAE  H9
CONECT      CAE    3 CAF  CAW  H10
CONECT      CAW    3 CAI  CAE  CBA
CONECT      CBA    3 CAW  NAO  SAS
CONECT      NAO    2 CBA  CAV
CONECT      SAS    2 CBA  CAG
CONECT      CAG    3 SAS  CAV  H11
CONECT      CAV    3 NAO  CAG  CAL
CONECT      CAL    4 CAV  SAR  H12  H13
CONECT      SAR    2 CAL  C2
CONECT      C2     3 SAR  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAB  C5
CONECT      NAB    3 C6   H14  H15
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 N3   C5   NAC
CONECT      NAC    3 C4   H17  H18
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAF
CONECT      H10    1 CAE
CONECT      H11    1 CAG
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAB
CONECT      H15    1 NAB
CONECT      H16    1 C5
CONECT      H17    1 NAC
CONECT      H18    1 NAC
END   
HET    1NM             45
HETNAM     1NM 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol
HETNAM   2 1NM -4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
FORMUL      1NM    C17 H18 F1 N5 O2 S2

RESIDUE   1NN     51
CONECT      FAE    1 CAJ
CONECT      CAJ    4 FAE  CAL  H1   H2
CONECT      CAL    4 CAJ  OAR  H3   H4
CONECT      OAR    2 CAL  CAZ
CONECT      CAZ    3 OAR  CAI  CAY
CONECT      CAI    3 CAZ  CAW  H5
CONECT      CAY    3 CAZ  OAQ  CAG
CONECT      OAQ    2 CAY  CAB
CONECT      CAB    4 OAQ  H6   H7   H8
CONECT      CAG    3 CAY  CAF  H9
CONECT      CAF    3 CAG  CAW  H10
CONECT      CAW    3 CAI  CAF  CBC
CONECT      CBC    3 CAW  NAP  SAT
CONECT      NAP    2 CBC  CBA
CONECT      SAT    2 CBC  CBB
CONECT      CBB    3 SAT  CAK  CBA
CONECT      CAK    4 CBB  CAA  H11  H12
CONECT      CAA    4 CAK  H13  H14  H15
CONECT      CBA    3 NAP  CBB  CAM
CONECT      CAM    4 CBA  SAS  H16  H17
CONECT      SAS    2 CAM  C2
CONECT      C2     3 SAS  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H18  H19
CONECT      C5     3 C6   C4   H20
CONECT      C4     3 N3   C5   NAD
CONECT      NAD    3 C4   H21  H22
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAI
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 NAC
CONECT      H19    1 NAC
CONECT      H20    1 C5
CONECT      H21    1 NAD
CONECT      H22    1 NAD
END   
HET    1NN             51
HETNAM     1NN 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3
HETNAM   2 1NN -thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
FORMUL      1NN    C19 H22 F1 N5 O2 S2

RESIDUE   1NO     48
CONECT      FAN    1 CAM
CONECT      CAM    4 FAN  CAL  H1   H2
CONECT      CAL    4 CAM  OAK  H3   H4
CONECT      OAK    2 CAL  CAV
CONECT      CAV    3 OAK  CAU  CAW
CONECT      CAU    3 CAV  CAT  H5
CONECT      CAW    3 CAV  OAX  CBB
CONECT      OAX    2 CAW  CAY
CONECT      CAY    4 OAX  H6   H7   H8
CONECT      CBB    3 CAW  CBA  H9
CONECT      CBA    3 CBB  CAT  H10
CONECT      CAT    3 CAU  CBA  CAS
CONECT      CAS    3 CAT  NAR  SAZ
CONECT      NAR    2 CAS  CAQ
CONECT      SAZ    2 CAS  CAP
CONECT      CAP    3 SAZ  CAO  CAQ
CONECT      CAO    4 CAP  H11  H12  H13
CONECT      CAQ    3 NAR  CAP  CAJ
CONECT      CAJ    4 CAQ  SAI  H14  H15
CONECT      SAI    2 CAJ  C2
CONECT      C2     3 SAI  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAF  C5
CONECT      NAF    3 C4   H16  H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 N1   C5   NAA
CONECT      NAA    3 C6   H19  H20
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAU
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CBB
CONECT      H10    1 CBA
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAF
CONECT      H17    1 NAF
CONECT      H18    1 C5
CONECT      H19    1 NAA
CONECT      H20    1 NAA
END   
HET    1NO             48
HETNAM     1NO 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,
HETNAM   2 1NO 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
FORMUL      1NO    C18 H20 F1 N5 O2 S2

RESIDUE   1NP     19
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C8A  C2
CONECT      C8A    3 C1   C8   C4A
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C8A  C4   C5
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1NP             19
HETSYN     1NP naphthalen-1-ol
HETNAM     1NP 1-NAPHTHOL
FORMUL      1NP    C10 H8 O1

RESIDUE   1NQ     59
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  NAS  H4   H5
CONECT      NAS    3 CAJ  CAX  H6
CONECT      CAX    3 NAS  OAD  CAZ
CONECT      OAD    1 CAX
CONECT      CAZ    3 CAX  SAU  CAG
CONECT      SAU    2 CAZ  CBA
CONECT      CAG    3 CAZ  CAH  H7
CONECT      CAH    3 CAG  CBA  H8
CONECT      CBA    3 SAU  CAH  CAY
CONECT      CAY    3 CBA  OAE  NAT
CONECT      OAE    1 CAY
CONECT      NAT    3 CAY  CAK  H9
CONECT      CAK    4 NAT  CAL  H10  H11
CONECT      CAL    4 CAK  CBF  H12  H13
CONECT      CBF    4 CAL  CAN  CAM  H14
CONECT      CAN    4 CBF  CAP  H15  H16
CONECT      CAP    4 CAN  NBG  H17  H18
CONECT      CAM    4 CBF  CAO  H19  H20
CONECT      CAO    4 CAM  NBG  H21  H22
CONECT      NBG    3 CAP  CAO  C6
CONECT      C6     3 NBG  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H23
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAI  C5
CONECT      CAI    3 C4   CBB  H24
CONECT      C5     3 C6   C4   SAV
CONECT      SAV    2 C5   CBB
CONECT      CBB    3 CAI  SAV  CAW
CONECT      CAW    3 CBB  OAC  NAB
CONECT      OAC    1 CAW
CONECT      NAB    3 CAW  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 NAS
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 NAT
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CBF
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 C2
CONECT      H24    1 CAI
CONECT      H25    1 NAB
CONECT      H26    1 NAB
END   
HET    1NQ             59
HETNAM     1NQ N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperid
HETNAM   2 1NQ in-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
FORMUL      1NQ    C22 H26 N6 O3 S2

RESIDUE   1NR     54
CONECT      CAY    4 CAX  H1   H2   H3
CONECT      CAX    4 CAY  CAZ  CBA  CAA
CONECT      CAZ    4 CAX  H4   H5   H6
CONECT      CBA    4 CAX  H7   H8   H9
CONECT      CAA    3 CAX  OAC  NAB
CONECT      OAC    1 CAA
CONECT      NAB    3 CAA  CAD  H10
CONECT      CAD    4 NAB  CAE  H11  H12
CONECT      CAE    4 CAD  CAF  H13  H14
CONECT      CAF    4 CAE  CAK  CAG  H15
CONECT      CAK    4 CAF  CAJ  H16  H17
CONECT      CAJ    4 CAK  NAI  H18  H19
CONECT      CAG    4 CAF  CAH  H20  H21
CONECT      CAH    4 CAG  NAI  H22  H23
CONECT      NAI    3 CAJ  CAH  C6
CONECT      C6     3 NAI  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H24
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAR  C5
CONECT      CAR    3 C4   CAS  H25
CONECT      C5     3 C6   C4   SAT
CONECT      SAT    2 C5   CAS
CONECT      CAS    3 CAR  SAT  CAU
CONECT      CAU    3 CAS  OAV  NAW
CONECT      OAV    1 CAU
CONECT      NAW    3 CAU  H27  H28
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H7     1 CBA
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 NAB
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAF
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAG
CONECT      H21    1 CAG
CONECT      H22    1 CAH
CONECT      H23    1 CAH
CONECT      H24    1 C2
CONECT      H25    1 CAR
CONECT      H27    1 NAW
CONECT      H28    1 NAW
END   
HET    1NR             54
HETNAM     1NR 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1
HETNAM   2 1NR -yl)thieno[3,2-d]pyrimidine-6-carboxamide
FORMUL      1NR    C19 H27 N5 O2 S1

RESIDUE   1NS     46
CONECT      C01    4 S02  H1   H2   H3
CONECT      S02    4 C01  N03  O24  O25
CONECT      N03    3 S02  C04  H4
CONECT      C04    4 N03  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  C07  C23  H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  N09  H12  H13
CONECT      N09    3 C08  C10  C22
CONECT      C10    3 N09  C11  N21
CONECT      C11    3 C10  C12  S18
CONECT      C12    3 C11  C13  N19
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  S18
CONECT      C15    3 C14  N16  O17
CONECT      N16    3 C15  H15  H16
CONECT      O17    1 C15
CONECT      S18    2 C11  C14
CONECT      N19    2 C12  C20
CONECT      C20    3 N19  N21  H17
CONECT      N21    2 C10  C20
CONECT      C22    4 N09  C23  H18  H19
CONECT      C23    4 C06  C22  H20  H21
CONECT      O24    1 S02
CONECT      O25    1 S02
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C13
CONECT      H15    1 N16
CONECT      H16    1 N16
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    1NS             46
HETNAM     1NS 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thi
HETNAM   2 1NS eno[3,2-d]pyrimidine-6-carboxamide
FORMUL      1NS    C15 H21 N5 O3 S2

RESIDUE   1NT     43
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O3P  O1P  O2
CONECT      O3P    1 P
CONECT      O1P    2 P   HO1P
CONECT      O2     2 P    C2
CONECT      C2     4 O2   C1   O3   CI3
CONECT      C1     3 C2   O1   O2'
CONECT      O1     2 C1   HO1
CONECT      O2'    1 C1
CONECT      O3     2 C2   HO3
CONECT      CI3    4 C2   CA1 HI31 HI32
CONECT      CA1    4 CI3  OA1  CA2  HA1
CONECT      OA1    2 CA1 HOA1
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2 HOA2
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3 HOA3
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4 HOA4
CONECT      CA5    4 CA4  OP4 HA51 HA52
CONECT      OP4    2 CA5  PA
CONECT      PA     4 OP4  OP3  OP1  OP2
CONECT      OP3    2 PA  HOP3
CONECT      OP1    2 PA  HOP1
CONECT      OP2    1 PA
xxCONECT     HO2P    1 O2P
xxCONECT     HO1P    1 O1P
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT     HI31    1 CI3
CONECT     HI32    1 CI3
CONECT      HA1    1 CA1
CONECT     HOA1    1 OA1
CONECT      HA2    1 CA2
CONECT     HOA2    1 OA2
CONECT      HA3    1 CA3
CONECT     HOA3    1 OA3
CONECT      HA4    1 CA4
CONECT     HOA4    1 OA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
END   
HET    1NT             43
HETNAM     1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO
HETNAM   2 1NT NOOXY)OCTANOIC ACID
FORMUL      1NT    C8 H18 O15 P2

RESIDUE   1NU     44
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
END   
HET    1NU             44
HETNAM     1NU 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy
HETNAM   2 1NU ]quinazolin-4(1H)-one
FORMUL      1NU    C22 H12 F6 N2 O2

RESIDUE   1NV     48
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  H12  H13
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 N35
CONECT      H13    1 N35
END   
HET    1NV             48
HETNAM     1NV 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol
HETNAM   2 1NV in-6-yl]oxy}-2-(trifluoromethyl)benzamide
FORMUL      1NV    C23 H13 F6 N3 O3

RESIDUE   1NW     57
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C36  H12
CONECT      C36    3 N35  C37  C41
CONECT      C37    3 C36  N38  H13
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H14
CONECT      C40    3 C39  C41  H15
CONECT      C41    3 C36  C40  H16
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 N35
CONECT      H13    1 C37
CONECT      H14    1 C39
CONECT      H15    1 C40
CONECT      H16    1 C41
END   
HET    1NW             57
HETNAM     1NW 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol
HETNAM   2 1NW in-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzam
HETNAM   3 1NW ide
FORMUL      1NW    C28 H16 F6 N4 O3

RESIDUE   1NX     56
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N4   C31  H2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C15
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N11  C15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  N14  O16
CONECT      N14    2 C13  C15
CONECT      C15    3 C7   C10  N14
CONECT      O16    2 C13  C17
CONECT      C17    3 O16  C18  C30
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C28
CONECT      C20    4 C19  N22  C26  H20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C24  O25
CONECT      C24    4 C23 H241 H242 H243
CONECT      O25    1 C23
CONECT      C26    4 C20  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C19  C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C17  C29  H30
CONECT      C31    4 C2   C32  C33  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C31  C32 H331 H332
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H4     1 N4
CONECT      H31    1 C31
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    1NX             56
HETNAM     1NX 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[
HETNAM   2 1NX (1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-ca
HETNAM   3 1NX rboxamide
FORMUL      1NX    C23 H25 N5 O3

RESIDUE   1NY     53
CONECT      CAN    3 CAP  CAZ  H1
CONECT      CAP    3 CAN  CBA  H2
CONECT      CBA    3 CAP  CAU  CAQ
CONECT      CAU    3 CBA  OAE  OAC
CONECT      OAE    1 CAU
CONECT      OAC    2 CAU  H3
CONECT      CAQ    3 CBA  CAO  H4
CONECT      CAO    3 CAQ  CAZ  H5
CONECT      CAZ    3 CAN  CAO  NAT
CONECT      NAT    3 CAZ  CAW  H6
CONECT      CAW    3 NAT  OAD  CAV
CONECT      OAD    1 CAW
CONECT      CAV    3 CAW  CAH  CAF
CONECT      CAH    3 CAV  CAX  H7
CONECT      CAX    3 CAH  CBC  CAY
CONECT      CAF    3 CAV  CAG  H8
CONECT      CAG    3 CAF  CBC  H9
CONECT      CBC    3 CAX  CAG  CBD
CONECT      CBD    4 CBC  CAA  CAB  CAS
CONECT      CAA    4 CBD  H10  H11  H12
CONECT      CAB    4 CBD  H13  H14  H15
CONECT      CAS    4 CBD  CAR  H16  H17
CONECT      CAR    3 CAS  CAY  H18
CONECT      CAY    3 CAX  CAR  CBB
CONECT      CBB    3 CAY  CAL  CAM
CONECT      CAL    3 CBB  CAJ  H21
CONECT      CAJ    3 CAL  CAI  H22
CONECT      CAI    3 CAJ  CAK  H23
CONECT      CAK    3 CAI  CAM  H24
CONECT      CAM    3 CBB  CAK  H25
CONECT      H1     1 CAN
CONECT      H2     1 CAP
CONECT      H3     1 OAC
CONECT      H4     1 CAQ
CONECT      H5     1 CAO
CONECT      H6     1 NAT
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H21    1 CAL
CONECT      H22    1 CAJ
CONECT      H23    1 CAI
CONECT      H24    1 CAK
CONECT      H25    1 CAM
END   
HET    1NY             53
HETNAM     1NY 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)c
HETNAM   2 1NY arbonyl]amino}benzoic acid
FORMUL      1NY    C26 H23 N1 O3

RESIDUE   1NZ     55
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  O34  N35
CONECT      O34    2 C33  C37
CONECT      N35    2 C33  C36
CONECT      C36    3 N35  C37  N41
CONECT      C37    3 O34  C36  C38
CONECT      C38    3 C37  C39  H12
CONECT      C39    3 C38  C40  H13
CONECT      C40    3 C39  N41  H14
CONECT      N41    2 C36  C40
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C38
CONECT      H13    1 C39
CONECT      H14    1 C40
END   
HET    1NZ             55
HETNAM     1NZ 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluorometh
HETNAM   2 1NZ yl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-o
HETNAM   3 1NZ ne
FORMUL      1NZ    C28 H14 F6 N4 O3

RESIDUE   1O0     53
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  C34  N35
CONECT      C34    3 C33  C38  H12
CONECT      N35    2 C33  C36
CONECT      C36    3 N35  C37  H13
CONECT      C37    3 C36  C38  H14
CONECT      C38    3 C34  C37  H15
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C34
CONECT      H13    1 C36
CONECT      H14    1 C37
CONECT      H15    1 C38
END   
HET    1O0             53
HETNAM     1O0 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,
HETNAM   2 1O0 6-trifluorobenzyl)quinazolin-4(1H)-one
FORMUL      1O0    C27 H15 F6 N3 O2

RESIDUE   1O1     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C12  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H9
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      C27    3 C24  O29  O30
CONECT      C28    4 C3   H14  H15  H16
CONECT      O29    2 C27  H17
CONECT      O30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 O19
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 O29
END   
HET    1O1             47
HETNAM     1O1 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino
HETNAM   2 1O1 }benzoic acid
FORMUL      1O1    C21 H17 N1 O7 S1

RESIDUE   1O2    133
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAL
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAL    4 O1   CAM  HAL HALA
CONECT      CAM    4 CAL  OAN  CBF  HAM
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAO  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  HBE HBEA HBEB
CONECT      CBF    4 CAM  OBG  HBF HBFA
CONECT      OBG    2 CBF  CBH
CONECT      CBH    3 OBG  OBI  CBJ
CONECT      OBI    1 CBH
CONECT      CBJ    4 CBH  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    3 CBP  CBR  HBQ
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBZ  HBX HBXA
CONECT      CBZ    4 CBX  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  HCA HCAA HCAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
END   
HET    1O2            133
HETSYN     1O2 1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-g
HETSYN   2 1O2 lycerol
HETNAM     1O2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy
HETNAM   2 1O2 )propyl (9Z)-octadec-9-enoate
FORMUL      1O2    C43 H80 O10

RESIDUE   1O3     41
CONECT      C1     3 C2   C6   F27
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   BR1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H4
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  H7
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H8
CONECT      O19    1 C17
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      F27    1 C1
CONECT      BR1    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 O18
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
END   
HET    1O3             41
HETNAM     1O3 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybe
HETNAM   2 1O3 nzoic acid
FORMUL      1O3    C19 H13 Br1 F1 N1 O5 S1

RESIDUE   1O4     76
CONECT      C8     4 C7   C9   O5   H6
CONECT      C5     4 C6   O3   H51  H52
CONECT      C6     4 C5   C7   O4   H4
CONECT      N6     3 C17 HN62 HN61
CONECT      N1     2 C10  C11
CONECT      C2     4 C1   C3   O11  H2
CONECT      N3     2 C13  C14
CONECT      C4     4 O    C3   H42  H41
CONECT      N      3 C10  C12  C9
CONECT      C      4 C1   N5   O10  H
CONECT      O      2 C4   P
CONECT      C1     4 C2   C    O12  H1
CONECT      C10    3 N1   N    H10
CONECT      C11    3 N1   C12  C14
CONECT      C12    3 N    C11  N2
CONECT      C13    3 N3   N2   H13
CONECT      C14    3 N3   C11  N4
CONECT      C15    3 C16  N5   H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 N6   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N5   H23
CONECT      C3     4 C2   C4   O10  H3
CONECT      C7     4 C8   C6   O6   H5
CONECT      C9     4 C8   N    O4   H7
CONECT      N2     2 C12  C13
CONECT      N4     3 C14 HN41 HN42
CONECT      N5     3 C    C15  C23
CONECT      O1     2 P    P1
CONECT      O10    2 C    C3
CONECT      O11    2 C2  HO11
CONECT      O12    2 C1  HO12
CONECT      O2     1 P1
CONECT      O3     2 C5   P1
CONECT      O4     2 C6   C9
CONECT      O5     2 C8   HO5
CONECT      O6     2 C7   HO6
CONECT      O7     2 P1   H8
CONECT      O8     2 P    H9
CONECT      O9     1 P
CONECT      P      4 O    O1   O8   O9
CONECT      P1     4 O1   O2   O3   O7
CONECT      H6     1 C8
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C6
CONECT     HN62    1 N6
CONECT     HN61    1 N6
CONECT      H2     1 C2
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H3     1 C3
CONECT      H5     1 C7
CONECT      H7     1 C9
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT      H8     1 O7
xxCONECT      H9     1 O8
END   
HET    1O4             76
HETNAM     1O4 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 1O4 is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(
HETNAM   3 1O4 2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3
HETNAM   4 1O4 ,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FORMUL      1O4    C24 H30 N7 O13 P2 1+

RESIDUE   1O5     50
CONECT      O3     1 S
CONECT      S      4 O3   O2   N3   C12
CONECT      O2     1 S
CONECT      N3     3 S    H1   H2
CONECT      C12    3 S    C11  C13
CONECT      C11    3 C12  C10  H3
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    3 C13  C16  H7
CONECT      C16    3 C15  C10  H8
CONECT      C10    3 C11  C16  C7
CONECT      C7     3 C10  N2   C8
CONECT      N2     2 C7   N1
CONECT      N1     3 N2   C6   H9
CONECT      C8     3 C7   C9   C6
CONECT      C9     3 C8   C3   H10
CONECT      C3     3 C9   O1   C4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H11  H12
CONECT      C1     4 C2   H13  H14  H15
CONECT      C6     3 N1   C8   C5
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 C3   C5   C17
CONECT      C17    3 C4   C20  C18
CONECT      C20    3 C17  N5   H17
CONECT      N5     2 C20  N4
CONECT      N4     3 N5   C19  C18
CONECT      C19    4 N4   H18  H19  H20
CONECT      C18    3 C17  N4   H21
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H10    1 C9
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C5
CONECT      H17    1 C20
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H9     1 N1
END   
HET    1O5             50
HETNAM     1O5 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-y
HETNAM   2 1O5 l]-2-methylbenzenesulfonamide
FORMUL      1O5    C20 H21 N5 O3 S1

RESIDUE   1O6     58
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C28  H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   C7   H10
CONECT      C7     3 C6   O8   N10
CONECT      O8     1 C7
CONECT      C9     4 N10  C29  C30  H11
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H15
CONECT      O19    1 C17
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  H20
CONECT      C28    4 C3   H21  H22  H23
CONECT      C29    4 C9   H24  H25  H26
CONECT      C30    4 C9   H27  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 O18
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
END   
HET    1O6             58
HETNAM     1O6 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami
HETNAM   2 1O6 no}-5-phenoxybenzoic acid
FORMUL      1O6    C24 H29 N1 O4

RESIDUE   1O7     28
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C12
CONECT      C11    3 C8   C10  C12
CONECT      C7     3 C6   N1   O2
CONECT      C8     3 C11  N1   S1
CONECT      C9     3 C10  S1   H3
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C6   C11  C13
CONECT      C13    3 C12  C3   H5
CONECT      N1     3 C7   C8   H6
CONECT      C3     3 C4   C13  O1
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C1   O1   H10  H11
CONECT      O1     2 C3   C2
CONECT      O2     1 C7
CONECT      S1     2 C8   C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 N1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
END   
HET    1O7             28
HETNAM     1O7 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
FORMUL      1O7    C13 H11 N1 O2 S1

RESIDUE   1O8     44
CONECT      C2'    4 C1'  C7   H1   H2
CONECT      C1'    4 C2'  C18  H3   H4
CONECT      C18    4 C1'  C5   H5   H6
CONECT      C5     3 C18  C4   C6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C6   H10
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C2'  C6   C8
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H12  H13  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H18  H19  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C15  H22
CONECT      H1     1 C2'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C8
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C14
CONECT      H22    1 O2
END   
HET    1O8             44
HETNAM     1O8 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3
HETNAM   2 1O8 ,7-dimethylocta-2,4,6-trienoic acid
FORMUL      1O8    C20 H22 O2

RESIDUE   1O9     67
CONECT      N1     3 C2   C5   C13
CONECT      C2     4 N1   C3   C6   C9
CONECT      C3     4 C2   C4   H1   H2
CONECT      C4     4 C3   C5   C26  H3
CONECT      C5     4 N1   C4   C21  H4
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   H5
CONECT      C9     4 C2   C10  H6   H7
CONECT      C10    4 C9   C11  C12  H8
CONECT      C11    4 C10  H9   H10  H11
CONECT      C12    4 C10  H12  H13  H14
CONECT      C13    3 N1   O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  C32
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C15  C19  H18
CONECT      C21    3 C5   S22  N25
CONECT      S22    2 C21  C23
CONECT      C23    3 S22  C24  H19
CONECT      C24    3 C23  N25  H20
CONECT      N25    2 C21  C24
CONECT      C26    3 C4   N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H21
CONECT      C29    3 C28  N30  H22
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H23
CONECT      C32    4 C18  C33  C34  C35
CONECT      C33    4 C32  H24  H25  H26
CONECT      C34    4 C32  H27  H28  H29
CONECT      C35    4 C32  H30  H31  H32
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 O8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C31
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C35
CONECT      H31    1 C35
CONECT      H32    1 C35
END   
HET    1O9             67
HETNAM     1O9 (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-py
HETNAM   2 1O9 razin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
FORMUL      1O9    C27 H32 N4 O3 S1

RESIDUE   1OA     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F26
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  N12  H6
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  C18
CONECT      C14    3 C10  N13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  C20
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 N13  C17  O19
CONECT      O19    2 C18  H8
CONECT      C20    4 C16  C21  C25  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  N23  H12  H13
CONECT      N23    3 C22  C24  H14
CONECT      C24    4 N23  C25  H16  H17
CONECT      C25    4 C20  C24  H18  H19
CONECT      F26    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N7
CONECT      H6     1 C11
CONECT      H7     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 N23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H8     1 O19
END   
HET    1OA             44
HETNAM     1OA N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo
HETNAM   2 1OA [1,5-a]pyrimidine-3-carboxamide
FORMUL      1OA    C18 H18 F1 N5 O2

RESIDUE   1OB     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   N11  O27
CONECT      N11    3 C10  C12  N16
CONECT      C12    3 N11  N13  C14
CONECT      N13    2 C8   C12
CONECT      C14    3 C12  C15  C17
CONECT      C15    3 C14  N16  H9
CONECT      N16    2 N11  C15
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H10
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  F26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C20  C24  H14
CONECT      F26    1 C23
CONECT      O27    2 C10  H8
CONECT      C28    2 C3   N29
CONECT      N29    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H9     1 C15
CONECT      H10    1 N19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H8     1 O27
END   
HET    1OB             43
HETNAM     1OB 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[
HETNAM   2 1OB 1,5-a]pyrimidine-3-carboxamide
FORMUL      1OB    C21 H14 F1 N5 O2

RESIDUE   1OC     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F38
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C16
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  N17
CONECT      C11    3 C10  N12  H6
CONECT      N12    3 C11  C14  H7
CONECT      C14    3 C9   N12  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 C7   N15  H8
CONECT      N17    3 C10  C18  H9
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C24
CONECT      C21    3 C20  N22  H10
CONECT      N22    2 C21  N23
CONECT      N23    3 N22  C24  C28
CONECT      C24    3 C20  N23  N25
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  N29
CONECT      C27    3 C26  C28  H11
CONECT      C28    3 N23  C27  H12
CONECT      N29    3 C26  C30  H13
CONECT      C30    4 N29  C31  H14  H15
CONECT      C31    4 C30  C32  C36  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      N34    3 C33  C35  H21
CONECT      C35    4 N34  C36  H23  H24
CONECT      C36    4 C31  C35  F37  H25
CONECT      F37    1 C36
CONECT      F38    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 N12
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H10    1 C21
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 N29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C36
END   
HET    1OC             61
HETNAM     1OC N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-
HETNAM   2 1OC ({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo
HETNAM   3 1OC [1,5-a]pyrimidine-3-carboxamide
FORMUL      1OC    C26 H24 F2 N8 O1

RESIDUE   1OD     79
CONECT      O34    1 C33
CONECT      C33    3 O34  C35  N32
CONECT      C35    3 C33  C40  C36
CONECT      C40    3 C35  C39  H1
CONECT      C39    3 C40  C38  H2
CONECT      C38    3 C39  C37  H3
CONECT      C37    3 C38  O41  C36
CONECT      O41    2 C37  H4
CONECT      C36    3 C35  C37  O42
CONECT      O42    2 C36  H5
CONECT      N32    3 C33  C31  H6
CONECT      C31    4 N32  C30  H7   H8
CONECT      C30    4 C31  C29  H9   H10
CONECT      C29    4 C30  N14  H11  H12
CONECT      N14    3 C29  C12  C15
CONECT      C12    3 N14  O13  C10
CONECT      O13    1 C12
CONECT      C10    4 C12  C9   N11  H13
CONECT      C9     4 C10  C43  O8   H14
CONECT      C43    4 C9   H15  H16  H17
CONECT      O8     2 C9   C7
CONECT      N11    2 C10  C7
CONECT      C7     3 O8   N11  C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   O44  C5
CONECT      O44    2 C6   H18
CONECT      C5     3 C6   O45  C4
CONECT      O45    2 C5   H19
CONECT      C4     3 C5   C3   H20
CONECT      C3     3 C4   C2   H21
CONECT      C2     3 C1   C3   H22
CONECT      C15    4 N14  C16  H23  H24
CONECT      C16    4 C15  C17  H25  H26
CONECT      C17    4 C16  N18  H27  H28
CONECT      N18    3 C17  C19  H29
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C26  C22
CONECT      C26    3 C21  O27  C25
CONECT      O27    2 C26  H30
CONECT      C25    3 C26  O28  C24
CONECT      O28    2 C25  H31
CONECT      C24    3 C25  C23  H32
CONECT      C23    3 C24  C22  H33
CONECT      C22    3 C21  C23  H34
CONECT      H1     1 C40
CONECT      H2     1 C39
CONECT      H3     1 C38
CONECT      H4     1 O41
CONECT      H5     1 O42
CONECT      H6     1 N32
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C43
CONECT      H16    1 C43
CONECT      H17    1 C43
CONECT      H18    1 O44
CONECT      H19    1 O45
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 N18
CONECT      H30    1 O27
CONECT      H31    1 O28
CONECT      H32    1 C24
CONECT      H33    1 C23
CONECT      H34    1 C22
END   
HET    1OD             79
HETSYN     1OD fluvibactin
HETNAM     1OD (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-
HETNAM   2 1OD 2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol
HETNAM   3 1OD e-4-carboxamide
FORMUL      1OD    C31 H34 N4 O10

RESIDUE   1OE     42
CONECT      N      3 CA   CAY  CBA
CONECT      CA     4 N    C    H1   H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H3
CONECT      CAE    3 CAF  CAI  H4
CONECT      CAF    3 CAE  CAJ  H5
CONECT      CAG    3 CAH  CAK  H6
CONECT      CAH    3 CAG  CAL  H7
CONECT      CAI    3 CAE  CAU  H8
CONECT      CAJ    3 CAF  CAX  H9
CONECT      CAK    3 CAG  CAZ  H10
CONECT      CAL    3 CAH  CBA  H11
CONECT      CAM    3 CAV  SAR  H12
CONECT      CAN    3 CAY  CAZ  H13
CONECT      CAT    3 CAY  NAQ  OAB
CONECT      CAU    3 CAI  CAX  CLA
CONECT      CAV    3 CAM  CAX  NAP
CONECT      CAW    3 NAP  NAQ  SAR
CONECT      CAX    3 CAJ  CAU  CAV
CONECT      CAY    3 N    CAN  CAT
CONECT      CAZ    3 CAK  CAN  CBA
CONECT      CBA    3 N    CAL  CAZ
CONECT      NAP    2 CAV  CAW
CONECT      NAQ    3 CAT  CAW  H14
CONECT      OAB    1 CAT
CONECT      SAR    2 CAM  CAW
CONECT      CLA    1 CAU
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 OXT
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
END   
HET    1OE             42
HETNAM     1OE 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]in
HETNAM   2 1OE dol-1-yl]ethanoic acid
FORMUL      1OE    C20 H14 Cl1 N3 O3 S1

RESIDUE   1OF     74
CONECT      C8     4 C7   C9   O5   H6
CONECT      C5     4 C6   O3   H52  H51
CONECT      C6     4 C5   C7   O4   H4
CONECT      N6     3 C19  C20  HN6
CONECT      N1     2 C10  C11
CONECT      C2     4 C1   C3   O11  H2
CONECT      N3     2 C13  C14
CONECT      C4     4 O    C3   H42  H41
CONECT      N      3 C10  C12  C9
CONECT      C      4 C1   N5   O10  H
CONECT      O      2 C4   P
CONECT      C1     4 C2   C    O12  H1
CONECT      C10    3 N1   N    H10
CONECT      C11    3 N1   C12  C14
CONECT      C12    3 N    C11  N2
CONECT      C13    3 N3   N2   H13
CONECT      C14    3 N3   C11  N4
CONECT      C15    3 C16  N5   H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N6   C18  H19
CONECT      C20    3 N6   C21  O13
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  N5   H22
CONECT      C3     4 C2   C4   O10  H3
CONECT      C7     4 C8   C6   O6   H5
CONECT      C9     4 C8   N    O4   H7
CONECT      N2     2 C12  C13
CONECT      N4     3 C14 HN41 HN42
CONECT      N5     3 C    C15  C22
CONECT      O1     2 P    P1
CONECT      O10    2 C    C3
CONECT      O11    2 C2  HO11
CONECT      O12    2 C1  HO12
CONECT      O13    1 C20
CONECT      O2     1 P1
CONECT      O3     2 C5   P1
CONECT      O4     2 C6   C9
CONECT      O5     2 C8   HO5
CONECT      O6     2 C7   HO6
CONECT      O7     2 P1   H8
CONECT      O8     1 P
CONECT      O9     2 P    H9
CONECT      P      4 O    O1   O8   O9
CONECT      P1     4 O1   O2   O3   O7
CONECT      H6     1 C8
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H4     1 C6
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H5     1 C7
CONECT      H7     1 C9
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT      H8     1 O7
xxCONECT      H9     1 O9
END   
HET    1OF             74
HETNAM     1OF [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 1OF is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(
HETNAM   3 1OF 2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(8-oxidany
HETNAM   4 1OF lidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl h
HETNAM   5 1OF ydrogen phosphate
FORMUL      1OF    C23 H28 N7 O14 P2 1+

RESIDUE   1OG     48
CONECT      CAB    4 CBA  H1   H2   H3
CONECT      CBA    4 CAB  CAC  CAD  OAS
CONECT      CAC    4 CBA  H4   H5   H6
CONECT      CAD    4 CBA  H7   H8   H9
CONECT      OAS    2 CBA  CAW
CONECT      CAW    3 OAS  OAH  CAN
CONECT      OAH    1 CAW
CONECT      CAN    4 CAW  CAV  SAZ  H10
CONECT      CAV    4 CAN  CAL  CAM  H11
CONECT      CAL    3 CAV  OAE  H12
CONECT      OAE    1 CAL
CONECT      CAM    3 CAV  NAQ  H13
CONECT      NAQ    2 CAM  CAY
CONECT      CAY    3 NAQ  CAU  CAX
CONECT      CAU    3 CAY  OAK  OAG
CONECT      OAK    2 CAU  H15
CONECT      OAG    1 CAU
CONECT      CAX    3 CAY  CAP  CAO
CONECT      CAP    4 CAX  SAZ  H16  H17
CONECT      SAZ    4 CAN  CAP  OAI  OAJ
CONECT      OAI    1 SAZ
CONECT      OAJ    1 SAZ
CONECT      CAO    4 CAX  OAR  H18  H14
CONECT      OAR    2 CAO  CAT
CONECT      CAT    3 OAR  CAA  OAF
CONECT      CAA    4 CAT  H19  H20  H21
CONECT      OAF    1 CAT
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAN
CONECT      H11    1 CAV
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H15    1 OAK
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAO
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H14    1 CAO
END   
HET    1OG             48
HETSYN     1OG (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbo
HETSYN   2 1OG nyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxyli
HETSYN   3 1OG c acid 1,1-dioxide
HETNAM     1OG  7-alkylidenecephalosporin DCM-1-10, bound form 
FORMUL      1OG    C16 H21 N1 O9 S1

RESIDUE   1OH     32
CONECT      O2     2 C13  H2
CONECT      C13    3 O2   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C4   H15
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C4   H11
CONECT      C4     3 C15  C11  C2
CONECT      C2     4 C4   C5   C3   C1
CONECT      C5     4 C2   H51  H52  H53
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     3 C2   C6   C10
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      H2     1 O2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1OH             32
HETSYN     1OH 2-(4'-Hydroxyphenyl)-2-phenylpropane; 4-alpha-Cumylphen
HETSYN   2 1OH ol
HETNAM     1OH 4-(1-methyl-1-phenylethyl)phenol
FORMUL      1OH    C15 H16 O1

RESIDUE   1OI     25
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   N1   O2
CONECT      C11    3 C5   C10  C12
CONECT      C7     3 C10  N1   S1
CONECT      C8     3 C9   S1   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C7   C9
CONECT      C12    3 C11  C2   H4
CONECT      N1     3 C6   C7   H5
CONECT      C3     3 C4   C2   H6
CONECT      C1     4 O1   H7   H8   H9
CONECT      O1     2 C1   C2
CONECT      C2     3 C12  C3   O1
CONECT      O2     1 C6
CONECT      S1     2 C7   C8
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 N1
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
END   
HET    1OI             25
HETNAM     1OI 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
FORMUL      1OI    C12 H9 N1 O2 S1

RESIDUE   1OJ     71
CONECT      C13    3 C12  O14  N15
CONECT      C18    3 C17  C19  O23
CONECT      C17    3 C18  C16  H1
CONECT      C16    3 C17  C21  C12
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H2
CONECT      C21    3 C16  C20  H3
CONECT      C24    4 O23  C25  H4   H5
CONECT      C12    4 C13  C16  N11  H6
CONECT      C34    3 C33  C35  H7
CONECT      C27    4 C26  H8   H9   H10
CONECT      C33    3 C34  C32  H11
CONECT      C1     3 N2   C6   H12
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H14
CONECT      C7     3 C4   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H17
CONECT      N11    3 C12  C9   H18
CONECT      O14    1 C13
CONECT      N15    3 C13  S29  H19
CONECT      O22    2 C19  C26
CONECT      O23    2 C18  C24
CONECT      C25    4 C24  H20  H21  H22
CONECT      C26    4 C27  O22  C28  H23
CONECT      C28    4 C26  H24  H25  H26
CONECT      S29    4 N15  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    3 C33  S29  C37
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  S38
CONECT      C37    3 C32  C36  H28
CONECT      S38    4 C36  O39  O40  N41
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      N41    3 S38  H29  H30
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C12
CONECT      H7     1 C34
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C33
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C10
CONECT      H18    1 N11
CONECT      H19    1 N15
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C35
CONECT      H28    1 C37
CONECT      H29    1 N41
CONECT      H30    1 N41
END   
HET    1OJ             71
HETNAM     1OJ (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinol
HETNAM   2 1OJ in-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
FORMUL      1OJ    C28 H30 N4 O7 S2

RESIDUE   1OK     68
CONECT      C13    3 C18  C12  C14
CONECT      C18    3 C13  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C15  N20
CONECT      C15    3 C16  C12  H3
CONECT      C21    4 C22  C23  N20  H4
CONECT      C22    3 C21  C24  C28
CONECT      C23    3 C21  N1   O36
CONECT      C24    3 C22  C25  H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C13  C15  C11
CONECT      C34    4 C33  H7   H8   H9
CONECT      C27    3 C26  C28  H10
CONECT      C33    4 C34  O29  C35  H11
CONECT      N1     3 C23  S2   H12
CONECT      S2     4 N1   C3   O37  O38
CONECT      C3     3 S2   C4   C8
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C5   C7   H15
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C3   C7   H17
CONECT      N9     2 C10  C14
CONECT      C10    3 C11  N9   H18
CONECT      C14    3 C13  N9   N19
CONECT      N19    3 C14  H19  H20
CONECT      N20    3 C16  C21  H21
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C27  C25  O29
CONECT      C28    3 C22  C27  H22
CONECT      O29    2 C33  C26
CONECT      O30    2 C25  C31
CONECT      C31    4 O30  C32  H23  H24
CONECT      C32    4 C31  H25  H26  H27
CONECT      C35    4 C33  H28  H29  H30
CONECT      O36    1 C23
CONECT      O37    1 S2
CONECT      O38    1 S2
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C11
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C27
CONECT      H11    1 C33
CONECT      H12    1 N1
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C10
CONECT      H19    1 N19
CONECT      H20    1 N19
CONECT      H21    1 N20
CONECT      H22    1 C28
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
END   
HET    1OK             68
HETNAM     1OK (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(
HETNAM   2 1OK propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
FORMUL      1OK    C28 H30 N4 O5 S1

RESIDUE   1OL     35
CONECT      C1     4 C3   H1   H20  H3
CONECT      C2     4 C3   H4   H5   H6
CONECT      C3     4 C1   C2   C4   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      N      3 C5   H10  H2
CONECT      C5     4 C4   N    C6   H11
CONECT      C6     4 C5   O1   C7   H12
CONECT      O1     2 C6   H13
CONECT      C7     4 C6   CA   H14  H15
CONECT      CA     4 C7   C9   C    H16
CONECT      C9     4 CA   H17  H18  H19
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H20    1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 O1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 CA
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    1OL             35
HETSYN     1OL Leu*Ala
HETNAM     1OL (2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid
FORMUL      1OL    C10 H21 N1 O3

RESIDUE   1OM     52
CONECT      O1     2 C5   H1
CONECT      C5     3 O1   C4   C6
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C1     4 C2   C14  C8   H27
CONECT      C14    3 C1   C19  C15
CONECT      C19    3 C14  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  N2   C16
CONECT      N2     3 C17  C23  C22
CONECT      C23    4 N2   H9   H10  H11
CONECT      C22    4 N2   H12  H13  H14
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      C8     3 C1   C13  C9
CONECT      C13    3 C8   C12  H17
CONECT      C12    3 C13  C11  H18
CONECT      C11    3 C12  N1   C10
CONECT      N1     3 C11  C21  C20
CONECT      C21    4 N1   H19  H20  H21
CONECT      C20    4 N1   H22  H23  H24
CONECT      C10    3 C11  C9   H25
CONECT      C9     3 C8   C10  H26
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C10
CONECT      H26    1 C9
CONECT      H27    1 C1
END   
HET    1OM             52
HETNAM     1OM 4-{bis[4-(dimethylamino)phenyl]methyl}phenol
FORMUL      1OM    C23 H26 N2 O1

RESIDUE   1ON     18
CONECT      O10    1 C7
CONECT      C7     3 O10  C8   C6
CONECT      C8     4 C7   C9   H1   H7
CONECT      C9     4 C8   C5   H2   H8
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C3   H4
CONECT      C5     3 C9   C6   C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C9
END   
HET    1ON             18
HETSYN     1ON 1-indanone
HETNAM     1ON 2,3-dihydro-1H-inden-1-one
FORMUL      1ON    C9 H8 O1

RESIDUE   1OO     45
CONECT      F33    1 C30
CONECT      C30    4 F33  F31  F32  C27
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      C27    3 C30  C28  C26
CONECT      C28    3 C27  C29  H1
CONECT      C29    3 C28  C24  H2
CONECT      C26    3 C27  C25  H3
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C29  C25  S21
CONECT      S21    4 C24  O22  O23  N20
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N20    3 S21  C19  H5
CONECT      C19    3 N20  C13  C34
CONECT      C13    3 C19  F17  C11
CONECT      F17    1 C13
CONECT      C34    3 C19  C18  H6
CONECT      C18    3 C34  C12  H7
CONECT      C12    3 C18  F16  C11
CONECT      F16    1 C12
CONECT      C11    3 C13  C12  C10
CONECT      C10    3 C11  O15  C09
CONECT      O15    1 C10
CONECT      C09    3 C10  C08  C05
CONECT      C08    3 C09  N07  H8
CONECT      C05    3 C09  C06  C01
CONECT      C06    3 C05  N07  N04
CONECT      N07    3 C08  C06  H9
CONECT      N04    2 C06  C03
CONECT      C03    3 N04  C02  H10
CONECT      C02    3 C03  CL   C01
CONECT      CL     1 C02
CONECT      C01    3 C05  C02  H11
CONECT      H1     1 C28
CONECT      H2     1 C29
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 N20
CONECT      H6     1 C34
CONECT      H7     1 C18
CONECT      H8     1 C08
CONECT      H9     1 N07
CONECT      H10    1 C03
CONECT      H11    1 C01
END   
HET    1OO             45
HETNAM     1OO N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]
HETNAM   2 1OO -2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonam
HETNAM   3 1OO ide
FORMUL      1OO    C21 H11 Cl1 F5 N3 O3 S1

RESIDUE   1OP     40
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  O2   H3   H4
CONECT      N      3 CA   H5   H6
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H9
CONECT      CD2    3 CG   CE2  H10
CONECT      CE1    3 CD1  CZ   H11
CONECT      CE2    3 CD2  CZ   H12
CONECT      CZ     3 CE1  CE2  O1
CONECT      O1     2 CZ   C07
CONECT      C07    4 O1   C08  H13  H14
CONECT      C08    4 C07  C09  H15  H16
CONECT      C09    4 C10  C08  H17  H18
CONECT      O2     2 C11  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H9     1 CD1
CONECT      H10    1 CD2
CONECT      H11    1 CE1
CONECT      H12    1 CE2
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    1OP             40
HETNAM     1OP O-(5-hydroxypentyl)-L-tyrosine
FORMUL      1OP    C14 H21 N1 O4

RESIDUE   1OQ     28
CONECT      F4     1 C14
CONECT      C14    4 F4   F2   F3   C10
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      C10    3 C14  N2   C11
CONECT      N2     2 C10  C9
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C9   H3
CONECT      C9     3 N2   C13  C7
CONECT      C7     4 C9   C8   C4   H4
CONECT      C8     2 C7   N1
CONECT      N1     1 C8
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C1     3 C2   C6   F1
CONECT      F1     1 C1
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C7
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C5
CONECT      H8     1 C6
END   
HET    1OQ             28
HETNAM     1OQ (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]e
HETNAM   2 1OQ thanenitrile
FORMUL      1OQ    C14 H8 F4 N2

RESIDUE   1OR     52
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    2 P    H1
CONECT      O2P    1 P
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H10
CONECT      N9     3 C1'  C4   C8
CONECT      N6     3 C6   C26  C23
CONECT      C26    4 N6   C27  H11  H12
CONECT      C27    4 C26  C28  H13  H14
CONECT      C28    4 C27  H15  H16  H17
CONECT      C23    4 N6   C24  H18  H19
CONECT      C24    4 C23  C25  H20  H21
CONECT      C25    4 C24  H22  H23  H24
xxCONECT      H1     1 O1P
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C2
CONECT      H10    1 C8
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
END   
HET    1OR             52
HETNAM     1OR (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]t
HETNAM   2 1OR etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-dio
HETNAM   3 1OR l 2-oxide
FORMUL      1OR    C16 H24 N5 O6 P1

RESIDUE   1OS     27
CONECT      O1     1 P
CONECT      P      4 O1   O2   O3   C6
CONECT      O2     2 P    H1
CONECT      O3     2 P    H2
CONECT      C6     4 P    N3   C5   H3
CONECT      N3     3 C6   H4   H5
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C2   H8
CONECT      C2     3 C8   C1   C3
CONECT      C1     3 C2   N1   N2
CONECT      N1     3 C1   H9   H10
CONECT      N2     2 C1   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C5   C3   H13
xxCONECT      H1     1 O2
xxCONECT      H2     1 O3
CONECT      H3     1 C6
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C4
END   
HET    1OS             27
HETNAM     1OS [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid
FORMUL      1OS    C8 H12 N3 O3 P1

RESIDUE   1OT     29
CONECT      O1     2 P    H1
CONECT      P      4 O1   O2   O3   C1
CONECT      O2     2 P    H2
CONECT      O3     1 P
CONECT      C1     4 P    N1   C2   H3
CONECT      N1     3 C1   H4   H5
CONECT      C2     3 C1   C10  C3
CONECT      C10    3 C2   C9   H7
CONECT      C9     3 C10  C5   H8
CONECT      C5     3 C9   C4   N2
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      N2     3 C5   N3   C6
CONECT      N3     2 N2   C8
CONECT      C8     3 N3   C7   H11
CONECT      C7     3 C8   C6   H12
CONECT      C6     3 N2   C7   H13
xxCONECT      H1     1 O1
xxCONECT      H2     1 O2
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C6
END   
HET    1OT             29
HETNAM     1OT {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic 
HETNAM   2 1OT acid
FORMUL      1OT    C10 H12 N3 O3 P1

RESIDUE   1OU     29
CONECT      O1     1 P
CONECT      P      4 O1   O2   O3   C6
CONECT      O2     2 P    H1
CONECT      O3     2 P    H2
CONECT      C6     4 P    N4   C5   H3
CONECT      N4     3 C6   H4   H5
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C2   H8
CONECT      C2     3 C8   C3   N3
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      N3     3 C2   C1   H11
CONECT      C1     3 N3   N1   N2
CONECT      N1     2 C1   H12
CONECT      N2     3 C1   H13  H14
xxCONECT      H1     1 O2
xxCONECT      H2     1 O3
CONECT      H3     1 C6
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 N3
CONECT      H12    1 N1
CONECT      H13    1 N2
CONECT      H14    1 N2
END   
HET    1OU             29
HETNAM     1OU [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic ac
HETNAM   2 1OU id
FORMUL      1OU    C8 H13 N4 O3 P1

RESIDUE   1OV     28
CONECT      N1     2 C1   H1
CONECT      C1     3 N1   N2   N3
CONECT      N2     3 C1   H2   H3
CONECT      N3     3 C1   C2   H4
CONECT      C2     4 N3   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N4   P    H11
CONECT      N4     3 C5   H12  H13
CONECT      P      4 C5   O1   O3   O2
CONECT      O1     1 P
CONECT      O3     2 P    H15
CONECT      O2     2 P    H16
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 N4
CONECT      H13    1 N4
xxCONECT      H15    1 O3
xxCONECT      H16    1 O2
END   
HET    1OV             28
HETNAM     1OV [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid
FORMUL      1OV    C5 H15 N4 O3 P1

RESIDUE   1OX     33
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C2   C7   H4
CONECT      C5     3 N17  N19  H5
CONECT      C6     3 C3   C7   N17
CONECT      C7     3 C4   C6   N19
CONECT      C8     3 C9   C10  H6
CONECT      C9     3 C8   C14  H7
CONECT      C10    3 C8   C12  H8
CONECT      C11    3 C13  C15  H9
CONECT      C12    3 C10  N20  H11
CONECT      C13    3 C11  C16  N18
CONECT      C14    3 C9   N18  N20
CONECT      C15    3 C11  N20  O21
CONECT      C16    4 C13  N19  H12  H13
CONECT      N17    2 C5   C6
CONECT      N18    2 C13  C14
CONECT      N19    3 C5   C7   C16
CONECT      N20    3 C12  C14  C15
CONECT      O21    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
END   
HET    1OX             33
HETNAM     1OX 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidi
HETNAM   2 1OX n-4-one
FORMUL      1OX    C16 H12 N4 O1

RESIDUE   1OY     68
CONECT      C1     4 C10  N1   C2   H1
CONECT      C10    3 C1   N11  O10
CONECT      N11    3 C10  C12  H2
CONECT      C12    4 N11  C13  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C13  O14  C15  H7
CONECT      O14    2 C14  H8
CONECT      C15    4 C14  O15  H9   H10
CONECT      O15    2 C15  H11
CONECT      O10    1 C10
CONECT      N1     3 C1   C4   H12
CONECT      C2     4 C1   C21  C3   H14
CONECT      C21    3 C2   C26  C22
CONECT      C26    3 C21  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C22    3 C21  F2   C23
CONECT      F2     1 C22
CONECT      C23    3 C22  CL2  C24
CONECT      CL2    1 C23
CONECT      C24    3 C25  C23  H17
CONECT      C3     4 C2   C37  C31  C4
CONECT      C37    2 C3   N37
CONECT      N37    1 C37
CONECT      C31    3 C3   C32  C36
CONECT      C32    3 C31  F3   C33
CONECT      F3     1 C32
CONECT      C33    3 C32  C34  H18
CONECT      C36    3 C31  C35  H19
CONECT      C35    3 C36  C34  H20
CONECT      C34    3 C33  C35  CL3
CONECT      CL3    1 C34
CONECT      C4     4 N1   C3   C41  H21
CONECT      C41    4 C4   C42  H22  H23
CONECT      C42    4 C41  C45  C44  C43
CONECT      C45    4 C42  H24  H25  H26
CONECT      C44    4 C42  H27  H28  H29
CONECT      C43    4 C42  H30  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 N11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 O15
CONECT      H12    1 N1
CONECT      H14    1 C2
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C33
CONECT      H19    1 C36
CONECT      H20    1 C35
CONECT      H21    1 C4
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C45
CONECT      H25    1 C45
CONECT      H26    1 C45
CONECT      H27    1 C44
CONECT      H28    1 C44
CONECT      H29    1 C44
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 C43
END   
HET    1OY             68
HETNAM     1OY (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fl
HETNAM   2 1OY uorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-
HETNAM   3 1OY dimethylpropyl)-D-prolinamide
FORMUL      1OY    C27 H31 Cl2 F2 N3 O3

RESIDUE   1OZ     51
CONECT      N      2 CA   CAV
CONECT      CA     4 N    C    NAS  H3
CONECT      C      3 CA   O    NBE
CONECT      O      1 C
CONECT      CAA    4 NBE  H4   H5   H6
CONECT      CAD    3 CAE  CAF  H7
CONECT      CAE    3 CAD  CAK  H8
CONECT      CAF    3 CAD  CAL  H9
CONECT      CAG    3 CAH  CAM  H10
CONECT      CAH    3 CAG  CAN  H11
CONECT      CAI    3 CAJ  CAO  H12
CONECT      CAJ    3 CAI  CAP  H13
CONECT      CAK    3 CAE  CAX  H14
CONECT      CAL    3 CAF  CAX  H15
CONECT      CAM    3 CAG  CAZ  H16
CONECT      CAN    3 CAH  CBA  H17
CONECT      CAO    3 CAI  CBB  H18
CONECT      CAP    3 CAJ  CBC  H19
CONECT      CAQ    3 CAY  CBB  H20
CONECT      CAU    3 CAY  NAS  OAB
CONECT      CAV    3 N    CAX  CAZ
CONECT      CAX    3 CAK  CAL  CAV
CONECT      CAY    3 CAQ  CAU  NAT
CONECT      CAZ    3 CAM  CAV  CBA
CONECT      CBA    3 CAN  CAZ  NBE
CONECT      CBB    3 CAO  CAQ  CBC
CONECT      CBC    3 CAP  CBB  NAT
CONECT      NAS    3 CA   CAU  H22
CONECT      NAT    3 CAY  CBC  H23
CONECT      NBE    3 C    CAA  CBA
CONECT      OAB    1 CAU
CONECT      H3     1 CA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAP
CONECT      H20    1 CAQ
CONECT      H22    1 NAS
CONECT      H23    1 NAT
END   
HET    1OZ             51
HETNAM     1OZ N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzod
HETNAM   2 1OZ iazepin-3-yl]-1H-indole-2-carboxamide
FORMUL      1OZ    C25 H20 N4 O2

RESIDUE   1P0     52
CONECT      OAA    2 CAG  H1
CONECT      CAG    4 OAA  CAJ  H2   H3
CONECT      CAJ    4 CAG  NAZ  H4   H5
CONECT      NAZ    3 CAJ  CAD  NAS
CONECT      CAD    3 NAZ  CAV  H6
CONECT      NAS    2 NAZ  NAP
CONECT      NAP    2 NAS  CAV
CONECT      CAV    3 CAD  NAP  CAM
CONECT      CAM    4 CAV  NAY  H7   H8
CONECT      NAY    3 CAM  CAO  CAN
CONECT      CAO    4 NAY  CAX  H10  H11
CONECT      CAX    3 CAO  CAF  NAR
CONECT      CAF    3 CAX  NBB  H12
CONECT      NAR    2 CAX  NAU
CONECT      NAU    2 NAR  NBB
CONECT      NBB    3 CAF  NAU  CAL
CONECT      CAL    4 NBB  CAI  H13  H14
CONECT      CAI    4 CAL  OAC  H15  H16
CONECT      OAC    2 CAI  H17
CONECT      CAN    4 NAY  CAW  H18  H19
CONECT      CAW    3 CAN  CAE  NAQ
CONECT      CAE    3 CAW  NBA  H20
CONECT      NAQ    2 CAW  NAT
CONECT      NAT    2 NAQ  NBA
CONECT      NBA    3 CAE  NAT  CAK
CONECT      CAK    4 NBA  CAH  H21  H22
CONECT      CAH    4 CAK  OAB  H23  H24
CONECT      OAB    2 CAH  H25
CONECT      H1     1 OAA
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAD
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAF
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 OAC
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAE
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 CAH
CONECT      H24    1 CAH
CONECT      H25    1 OAB
END   
HET    1P0             52
HETNAM     1P0 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1
HETNAM   2 1P0 -diyl)]triethanol
FORMUL      1P0    C15 H24 N10 O3

RESIDUE   1P1    146
CONECT      C      3 N    O    C5
CONECT      N      3 C    C25  HN
CONECT      O      1 C
CONECT      C1     3 C2   N2   C3
CONECT      N1     3 C3   C4   C5
CONECT      O1     1 C6
CONECT      C2     3 C1   C5   H2
CONECT      N2     3 C1   C6   HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   N1   H3
CONECT      N3     3 C8   C9   C10
CONECT      O3     1 C17
CONECT      C4     4 N1   H4   H4A  H4B
CONECT      N4     3 C7   C12  HN4
CONECT      O4     1 C22
CONECT      C5     3 C    N1   C2
CONECT      N5     3 C14  C15  C16
CONECT      O5     1 C26
CONECT      C6     3 O1   N2   C10
CONECT      N6     2 C13  C16
CONECT      O6     1 C32
CONECT      C7     3 N4   C8   C11
CONECT      N7     3 C13  C17  HN7
CONECT      O7     1 C38
CONECT      C8     3 N3   C7   H8
CONECT      N8     3 C18  C20  C21
CONECT      O8     1 C43
CONECT      C9     4 N3   H9   H9A  H9B
CONECT      N9     2 C18  C19
CONECT      O9     1 C48
CONECT      C10    3 N3   C6   C11
CONECT      N10    3 C19  C22 HN10
CONECT      C11    3 C7   C10  H11
CONECT      N11    3 C23 HN11 HN1A
CONECT      C12    3 O2   N4   C16
CONECT      N12    3 C26  C51 HN12
CONECT      C13    3 N6   N7   C14
CONECT      N13    3 C29  C30  C31
CONECT      C14    3 N5   C13  H14
CONECT      N14    3 C27  C32 HN14
CONECT      C15    4 N5   H15 H15A H15B
CONECT      N15    3 C35  C36  C37
CONECT      C16    3 N5   N6   C12
CONECT      N16    3 C34  C38 HN16
CONECT      C17    3 O3   N7   C18
CONECT      N17    3 C40  C41  C42
CONECT      C18    3 N8   N9   C17
CONECT      N18    2 C39  C42
CONECT      C19    3 N9   N10  C20
CONECT      N19    3 C39  C43 HN19
CONECT      C20    3 N8   C19  H20
CONECT      N20    3 C44  C46  C47
CONECT      C21    4 N8   H21 H21A H21B
CONECT      N21    2 C44  C45
CONECT      C22    3 O4   N10  C49
CONECT      N22    3 C45  C48 HN22
CONECT      C23    4 N11  C24  C48  H23
CONECT      N23    3 C49 HN23 HN2A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N    C24  H25 H25A
CONECT      C26    3 O5   N12  C31
CONECT      C27    3 N14  C28  C29
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 N13  C27  H29
CONECT      C30    4 N13  H30 H30A H30B
CONECT      C31    3 N13  C26  C28
CONECT      C32    3 O6   N14  C37
CONECT      C33    3 C34  C37  H33
CONECT      C34    3 N16  C33  C35
CONECT      C35    3 N15  C34  H35
CONECT      C36    4 N15  H36 H36A H36B
CONECT      C37    3 N15  C32  C33
CONECT      C38    3 O7   N16  C42
CONECT      C39    3 N18  N19  C40
CONECT      C40    3 N17  C39  H40
CONECT      C41    4 N17  H41 H41A H41B
CONECT      C42    3 N17  N18  C38
CONECT      C43    3 O8   N19  C44
CONECT      C44    3 N20  N21  C43
CONECT      C45    3 N21  N22  C46
CONECT      C46    3 N20  C45  H46
CONECT      C47    4 N20  H47 H47A H47B
CONECT      C48    3 O9   N22  C23
CONECT      C49    4 C22  N23  C50  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 N12  C50  H51 H51A
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
END   
HET    1P1            146
HETSYN     1P1 Cyclic Polyamide
HETNAM     1P1 (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octameth
HETNAM   2 1P1 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6
HETNAM   3 1P1 0,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1
HETNAM   4 1P1 ~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexacon
HETNAM   5 1P1 ta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62),
HETNAM   6 1P1 35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,
HETNAM   7 1P1 32,38,44,50,55-decone
FORMUL      1P1    C52 H60 N24 O10

RESIDUE   1P2    148
CONECT      C      3 N    O    C5
CONECT      N      3 C    C25  HN
CONECT      O      1 C
CONECT      C1     3 C2   N2   C3
CONECT      N1     3 C3   C4   C5
CONECT      O1     1 C6
CONECT      C2     3 C1   C5   H2
CONECT      N2     3 C1   C6   HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   N1   H3
CONECT      N3     3 C8   C9   C10
CONECT      O3     1 C17
CONECT      C4     4 N1   H4   H4A  H4B
CONECT      N4     3 C7   C12  HN4
CONECT      O4     1 C22
CONECT      C5     3 C    N1   C2
CONECT      N5     3 C14  C15  C16
CONECT      O5     1 C26
CONECT      C6     3 O1   N2   C10
CONECT      O6     1 C32
CONECT      C7     3 N4   C8   C11
CONECT      N7     3 C13  C17  HN7
CONECT      O7     1 C38
CONECT      C8     3 N3   C7   H8
CONECT      N8     3 C18  C20  C21
CONECT      O8     1 C43
CONECT      C9     4 N3   H9   H9A  H9B
CONECT      N9     2 C18  C19
CONECT      O9     1 C48
CONECT      C10    3 N3   C6   C11
CONECT      N10    3 C19  C22 HN10
CONECT      C11    3 C7   C10  H11
CONECT      N11    3 C24 HN11 HN1A
CONECT      C12    3 O2   N4   C16
CONECT      N12    3 C26  C51 HN12
CONECT      C13    3 N7   C14  C60
CONECT      N13    3 C29  C30  C31
CONECT      C14    3 N5   C13  H14
CONECT      N14    3 C27  C32 HN14
CONECT      C15    4 N5   H15 H15A H15B
CONECT      N15    3 C35  C36  C37
CONECT      C16    3 N5   C12  C60
CONECT      N16    3 C34  C38 HN16
CONECT      C17    3 O3   N7   C18
CONECT      N17    3 C40  C41  C42
CONECT      C18    3 N8   N9   C17
CONECT      C19    3 N9   N10  C20
CONECT      N19    3 C39  C43 HN19
CONECT      C20    3 N8   C19  H20
CONECT      N20    3 C44  C46  C47
CONECT      C21    4 N8   H21 H21A H21B
CONECT      N21    2 C44  C45
CONECT      C22    3 O4   N10  C49
CONECT      N22    3 C45  C48 HN22
CONECT      C23    4 C24  C48  H23 H23A
CONECT      N23    3 C50 HN23 HN2A
CONECT      C24    4 N11  C23  C25  H24
CONECT      C25    4 N    C24  H25 H25A
CONECT      C26    3 O5   N12  C31
CONECT      C27    3 N14  C28  C29
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 N13  C27  H29
CONECT      C30    4 N13  H30 H30A H30B
CONECT      C31    3 N13  C26  C28
CONECT      C32    3 O6   N14  C37
CONECT      C33    3 C34  C37  H33
CONECT      C34    3 N16  C33  C35
CONECT      C35    3 N15  C34  H35
CONECT      C36    4 N15  H36 H36A H36B
CONECT      C37    3 N15  C32  C33
CONECT      C38    3 O7   N16  C42
CONECT      C39    3 N19  C40  C61
CONECT      C40    3 N17  C39  H40
CONECT      C41    4 N17  H41 H41A H41B
CONECT      C42    3 N17  C38  C61
CONECT      C43    3 O8   N19  C44
CONECT      C44    3 N20  N21  C43
CONECT      C45    3 N21  N22  C46
CONECT      C46    3 N20  C45  H46
CONECT      C47    4 N20  H47 H47A H47B
CONECT      C48    3 O9   N22  C23
CONECT      C49    4 C22  C50  H49 H49A
CONECT      C50    4 N23  C49  C51  H50
CONECT      C51    4 N12  C50  H51 H51A
CONECT      C60    3 C13  C16  H60
CONECT      C61    3 C39  C42  H61
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H60    1 C60
CONECT      H61    1 C61
END   
HET    1P2            148
HETNAM     1P2 (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octameth
HETNAM   2 1P2 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6
HETNAM   3 1P2 0,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.
HETNAM   4 1P2 1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58)
HETNAM   5 1P2 ,4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61)
HETNAM   6 1P2 ,41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,
HETNAM   7 1P2 50,55-decone
FORMUL      1P2    C54 H62 N22 O10

RESIDUE   1P3     25
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C20  C4   H3
CONECT      C20    4 C3   N1  H201 H202
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      N1     3 C20  C6   C10
CONECT      C6     4 C5   N1  H6C1 H6C2
CONECT      C7     4 C10 H7C1 H7C2 H7C3
CONECT      C10    3 N1   C7   O11
CONECT      O11    1 C10
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      H3     1 C3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    1P3             25
HETNAM     1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE
FORMUL      1P3    C8 H15 N1 O1

RESIDUE   1P4     61
CONECT      OAA    2 CAG  H1
CONECT      CAG    4 OAA  CAJ  H2   H3
CONECT      CAJ    4 CAG  CAM  H4   H5
CONECT      CAM    4 CAJ  NBC  H6   H7
CONECT      NBC    3 CAM  CAD  NAV
CONECT      CAD    3 NBC  CAY  H8
CONECT      NAV    2 NBC  NAS
CONECT      NAS    2 NAV  CAY
CONECT      CAY    3 CAD  NAS  CAP
CONECT      CAP    4 CAY  NBB  H9   H10
CONECT      NBB    3 CAP  CAR  CAQ
CONECT      CAR    4 NBB  CBA  H12  H13
CONECT      CBA    3 CAR  CAF  NAU
CONECT      CAF    3 CBA  NBE  H14
CONECT      NAU    2 CBA  NAX
CONECT      NAX    2 NAU  NBE
CONECT      NBE    3 CAF  NAX  CAO
CONECT      CAO    4 NBE  CAL  H15  H16
CONECT      CAL    4 CAO  CAI  H17  H18
CONECT      CAI    4 CAL  OAC  H19  H20
CONECT      OAC    2 CAI  H21
CONECT      CAQ    4 NBB  CAZ  H22  H23
CONECT      CAZ    3 CAQ  CAE  NAT
CONECT      CAE    3 CAZ  NBD  H24
CONECT      NAT    2 CAZ  NAW
CONECT      NAW    2 NAT  NBD
CONECT      NBD    3 CAE  NAW  CAN
CONECT      CAN    4 NBD  CAK  H25  H26
CONECT      CAK    4 CAN  CAH  H27  H28
CONECT      CAH    4 CAK  OAB  H29  H30
CONECT      OAB    2 CAH  H31
CONECT      H1     1 OAA
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAD
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAF
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAI
CONECT      H20    1 CAI
CONECT      H21    1 OAC
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAE
CONECT      H25    1 CAN
CONECT      H26    1 CAN
CONECT      H27    1 CAK
CONECT      H28    1 CAK
CONECT      H29    1 CAH
CONECT      H30    1 CAH
CONECT      H31    1 OAB
END   
HET    1P4             61
HETNAM     1P4 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1
HETNAM   2 1P4 -diyl)]tripropan-1-ol
FORMUL      1P4    C18 H30 N10 O3

RESIDUE   1P5     55
CONECT      N3     3 C4   C6   C2
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 N3   C8   O7
CONECT      C8     4 C6   C10  C14  H8
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C15    3 N13  C16  N20
CONECT      C17    3 C21  C16  N18
CONECT      C21    3 C17  C22  C29
CONECT      C22    3 C21  N23  N27
CONECT      C24    3 N23  C25  H24
CONECT      C26    3 C25  N27  H26
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 N3   C1   H2   H2A
CONECT      O7     1 C6
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C15  C12  C14
CONECT      C14    4 C8   N13  H14 H14A
CONECT      C16    3 C15  C17  H16
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C15  C19
CONECT      N23    2 C22  C24
CONECT      C25    3 C24  C26  H25
CONECT      N27    3 C22  C26  N28
CONECT      N28    2 N27  C29
CONECT      C29    3 C21  N28  N30
CONECT      N30    3 C29 HN30 HN3A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    1P5             55
HETNAM     1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid
HETNAM   2 1P5 in-4-yl]-N,N-diethylpiperidine-3-carboxamide
FORMUL      1P5    C20 H26 N8 O1

RESIDUE   1P6     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N4   C21  H2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     3 N4   N6   C10
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C11  N13  N17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C12  C16  N18
CONECT      N18    2 N17  C19
CONECT      C19    3 C11  N18  N20
CONECT      N20    3 C19 HN20 HN2A
CONECT      C21    3 C2   C22  C27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  F25  C26
CONECT      F25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C21  C26  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    1P6             42
HETNAM     1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-y
HETNAM   2 1P6 l)pyrazolo[1,5-a]pyrimidin-2-amine
FORMUL      1P6    C18 H16 F1 N7

RESIDUE   1P7     17
CONECT      O9     1 C8
CONECT      C8     3 O9   N7   C10
CONECT      N7     3 C8   C6   H5
CONECT      C6     4 N7   C5   H1   H6
CONECT      C10    3 C8   C11  C5
CONECT      C11    3 C10  C2   H2
CONECT      C2     3 C11  CL1  C3
CONECT      CL1    1 C2
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C6
END   
HET    1P7             17
HETNAM     1P7 6-chloro-2,3-dihydro-1H-isoindol-1-one
FORMUL      1P7    C8 H6 Cl1 N1 O1

RESIDUE   1P8     17
CONECT      O8     1 C7
CONECT      C7     3 O8   C6   N9
CONECT      C6     4 C7   C5   H1   H2
CONECT      N9     3 C7   C10  H3
CONECT      C10    3 N9   C11  C5
CONECT      C11    3 C10  C2   H4
CONECT      C2     3 C11  BR1  C3
CONECT      BR1    1 C2
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 N9
CONECT      H4     1 C11
CONECT      H5     1 C4
CONECT      H6     1 C3
END   
HET    1P8             17
HETNAM     1P8 6-bromo-1,3-dihydro-2H-indol-2-one
FORMUL      1P8    C8 H6 Br1 N1 O1

RESIDUE   1P9     52
CONECT      O22    1 C21
CONECT      C21    3 O22  N20  C23
CONECT      N20    3 C21  C19  H1
CONECT      C23    4 C21  C24  H2   H3
CONECT      C24    3 C23  C19  C14
CONECT      C19    3 N20  C24  C18
CONECT      C18    3 C19  C16  H4
CONECT      C16    3 C18  BR1  C15
CONECT      BR1    1 C16
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C24  C15  C13
CONECT      C13    4 C14  N12  H6   H7
CONECT      N12    3 C13  C10  C25
CONECT      C10    3 N12  O11  N9
CONECT      O11    1 C10
CONECT      C25    3 N12  C30  C26
CONECT      C30    3 C25  C29  N9
CONECT      C29    3 C30  C28  H8
CONECT      C28    3 C29  C27  H9
CONECT      C27    3 C28  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      N9     3 C10  C30  C4
CONECT      C4     4 N9   C5   C3   H12
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     3 C5   O8   O7
CONECT      O8     1 C6
CONECT      O7     2 C6   H15
CONECT      C3     4 C4   C2   H16  H17
CONECT      C2     4 C3   C1   H18  H19
CONECT      C1     4 C2   H20  H21  H22
CONECT      H1     1 N20
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C18
CONECT      H5     1 C15
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C29
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C26
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 O7
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1
END   
HET    1P9             52
HETNAM     1P9 (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)met
HETNAM   2 1P9 hyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic ac
HETNAM   3 1P9 id
FORMUL      1P9    C22 H22 Br1 N3 O4

RESIDUE   1PA     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   CO   HH2  HH3
CONECT      CO     3 CH   O1   O2
CONECT      O1     2 CO   HO1
CONECT      O2     1 CO
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    1PA             29
HETSYN     1PA p-(carboxymethyl)phenylalanine
HETNAM     1PA 4-(carboxymethyl)-L-phenylalanine
FORMUL      1PA    C11 H13 N1 O4

RESIDUE   1PB     32
CONECT      CP     3 CO   CQ   HP
CONECT      CA     3 CB   CG   HA
CONECT      CB     3 CA   CC   HB
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   C1  HDC1 HDC2
CONECT      CG     3 CA   CH   CL
CONECT      CH     3 CG   CI   HH
CONECT      CI     3 CH   CJ   HI
CONECT      C1     3 CD   CN   CR
CONECT      CJ     3 CI   CK   HJ
CONECT      CK     3 CJ   CL   HK
CONECT      CL     3 CG   CK   HL
CONECT      CN     3 C1   CO   HN
CONECT      CO     3 CP   CN   HO
CONECT      CQ     3 CP   CR   HQ
CONECT      CR     3 C1   CQ   HR
CONECT      HP     1 CP
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      HH     1 CH
CONECT      HI     1 CI
CONECT      HJ     1 CJ
CONECT      HK     1 CK
CONECT      HL     1 CL
CONECT      HN     1 CN
CONECT      HO     1 CO
CONECT      HQ     1 CQ
CONECT      HR     1 CR
END   
HET    1PB             32
HETSYN     1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE
HETNAM     1PB 1,4-DIPHENYL-2-BUTENE
FORMUL      1PB    C16 H16

RESIDUE   1PC     43
CONECT      CP     4 CO   CQ   HP1  HP2
CONECT      CA     3 CB   CF   CG
CONECT      CB     3 CA   CC   HB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   CF   HE
CONECT      CF     3 CA   CE   HF
CONECT      CG     4 CA   CH   CL   NM
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CG   CK   HL1  HL2
CONECT      NM     3 CG   CN   CR
CONECT      CN     4 NM   CO   HN1  HN2
CONECT      CO     4 CP   CN   HO1  HO2
CONECT      CQ     4 CP   CR   HQ1  HQ2
CONECT      CR     4 NM   CQ   HR1  HR2
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HF     1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HO1    1 CO
CONECT      HO2    1 CO
CONECT      HQ1    1 CQ
CONECT      HQ2    1 CQ
CONECT      HR1    1 CR
CONECT      HR2    1 CR
END   
HET    1PC             43
HETSYN     1PC PHENCYCLIDINE
HETNAM     1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE
FORMUL      1PC    C17 H25 N1

RESIDUE   1PD     57
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C8   N25
CONECT      O30    1 S35
CONECT      C8     3 S35  C3   C6
CONECT      C3     3 C8   C7   H3
CONECT      C7     3 C3   O33  C2
CONECT      O33    2 C7   C18
CONECT      C18    4 O33  C15  H18 H18A
CONECT      C15    3 C18  O29  N27
CONECT      O29    1 C15
CONECT      N27    3 C15 HN27 HN2A
CONECT      C2     3 C7   C1   H2
CONECT      N25    3 S35  C13 HN25
CONECT      C13    3 N25  N23  C11
CONECT      N23    2 C13  C6
CONECT      C6     3 C8   N23  C1
CONECT      C1     3 C2   C6   H1
CONECT      C11    3 C13  C12  C14
CONECT      C12    3 C11  O32  C10
CONECT      O32    2 C12 HO32
CONECT      C14    3 C11  O28  N26
CONECT      O28    1 C14
CONECT      N26    3 C14  C20  N24
CONECT      C20    4 N26  C19  H20 H20A
CONECT      C19    4 C20  C21  H19 H19A
CONECT      C21    4 C19  C17  C16  H21
CONECT      C17    4 C21  H17 H17A H17B
CONECT      C16    4 C21  H16 H16A H16B
CONECT      N24    2 N26  C10
CONECT      C10    3 C12  N24  C9
CONECT      C9     3 C10  S34  C4
CONECT      S34    2 C9   C5
CONECT      C5     3 S34  N22  H5
CONECT      N22    2 C5   C4
CONECT      C4     3 C9   N22  H4
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H2     1 C2
CONECT     HN25    1 N25
CONECT      H1     1 C1
CONECT     HO32    1 O32
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    1PD             57
HETSYN     1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol
HETSYN   2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-be
HETSYN   3 1PD nzothiadi azin-7-yl}oxy)acetamide
HETNAM     1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol
HETNAM   2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-
HETNAM   3 1PD benzothia diazin-7-yl}oxy)acetamide
FORMUL      1PD    C21 H22 N6 O6 S2

RESIDUE   1PE     38
CONECT      OH2    2 C12  HO2
CONECT      C12    4 OH2  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  OH5 H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      OH5    2 C14  C25
CONECT      C15    4 C25  OH6 H151 H152
CONECT      C25    4 OH5  C15 H251 H252
CONECT      OH6    2 C15  C26
CONECT      C16    4 C26  OH7 H161 H162
CONECT      C26    4 OH6  C16 H261 H262
CONECT      OH7    2 C16  HO7
CONECT      HO2    1 OH2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO7    1 OH7
END   
HET    1PE             38
HETSYN     1PE PEG400
HETNAM     1PE PENTAETHYLENE GLYCOL
FORMUL      1PE    C10 H22 O6

RESIDUE   1PF     64
CONECT      C10    3 C28  C09  C11
CONECT      C14    3 C15  N13  C27
CONECT      C15    3 C14  C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C20    4 O19  C21  H4   H5
CONECT      C22    4 C23  C21  H6   H7
CONECT      C23    4 C22  C24  H8   H9
CONECT      C24    4 C23  C25  H10  H11
CONECT      C31    4 C30  N02  H12  H13
CONECT      C30    4 C31  C05  H14  H15
CONECT      C28    3 C10  C29  H16
CONECT      C26    4 C25  C21  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C18    3 C17  O19  C27
CONECT      C01    4 N02  H21  H22  H23
CONECT      N02    3 C31  C01  C03
CONECT      C03    4 N02  C04  H25  H26
CONECT      C04    4 C03  C05  H27  H28
CONECT      C05    4 C30  C04  O06  H29
CONECT      O06    2 C05  C07
CONECT      C07    3 O06  C08  C29
CONECT      C08    3 C07  C09  H30
CONECT      C09    3 C10  C08  H31
CONECT      C11    3 C10  N12  C27
CONECT      N12    3 C11  N13  H32
CONECT      N13    2 C14  N12
CONECT      O19    2 C20  C18
CONECT      C21    4 C20  C22  C26  H33
CONECT      C27    3 C14  C18  C11
CONECT      C29    3 C28  C07  H34
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C28
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C01
CONECT      H22    1 C01
CONECT      H23    1 C01
CONECT      H25    1 C03
CONECT      H26    1 C03
CONECT      H27    1 C04
CONECT      H28    1 C04
CONECT      H29    1 C05
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 N12
CONECT      H33    1 C21
CONECT      H34    1 C29
END   
HET    1PF             64
HETNAM     1PF 4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy
HETNAM   2 1PF ]phenyl}-2H-indazole
FORMUL      1PF    C26 H33 N3 O2

RESIDUE   1PG     41
CONECT      C2     4 O1   C3   H21  H22
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C2   C1
CONECT      O2     2 C3   C4
CONECT      C3     4 C2   O2   H31  H32
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO6    1 O6
END   
HET    1PG             41
HETNAM     1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E
HETNAM   2 1PG THANOL
FORMUL      1PG    C11 H24 O6

RESIDUE   1PH     47
CONECT      C10    3 N11  C09  C28
CONECT      N11    3 C10  N12  H1
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  C28
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  N17  C27
CONECT      C18    3 C20  N17  O19
CONECT      C22    3 C21  C23  H4
CONECT      C20    4 C18  C21  H5   H6
CONECT      C21    3 C22  C20  C26
CONECT      C23    3 C22  C24  H7
CONECT      N01    3 S02  H8   H9
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 S02  C06  C29
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C10  C08  C29
CONECT      N17    3 C16  C18  H13
CONECT      O19    1 C18
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C21  C25  H16
CONECT      C27    3 C16  C28  H17
CONECT      C28    3 C10  C13  C27
CONECT      C29    3 C05  C09  H18
CONECT      H1     1 N11
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C22
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C23
CONECT      H8     1 N01
CONECT      H9     1 N01
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 N17
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C29
END   
HET    1PH             47
HETNAM     1PH 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]aceta
HETNAM   2 1PH mide
FORMUL      1PH    C21 H18 N4 O3 S1

RESIDUE   1PI     32
CONECT      C      3 O    CA   H4
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   CG   H1   H1A
CONECT      C2     4 C1   C3   H2B  H2A
CONECT      C3     4 C2   NE   H3   H3A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 C3   CD   CZ
CONECT      CG     4 C1   CB   CD   HG
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      H4     1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
END   
HET    1PI             32
HETNAM     1PI (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi
HETNAM   2 1PI damide
FORMUL      1PI    C9 H18 N4 O1

RESIDUE   1PJ     26
CONECT      C6     3 C2   C10  H1
CONECT      C5     3 O8   O9   C1
CONECT      C4     4 C1   C3   H2   H3
CONECT      C2     3 C6   C1   C7
CONECT      O8     2 C5   H4
CONECT      O9     1 C5
CONECT      C1     4 C5   C4   C2   C3
CONECT      C3     4 C4   C1   H5   H6
CONECT      C10    3 C6   C12  H7
CONECT      C12    3 C10  O13  C11
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  H8   H9   H10
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C2   C11  H12
CONECT      H1     1 C6
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 O8
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C7
END   
HET    1PJ             26
HETNAM     1PJ 1-(4-methoxyphenyl)cyclopropanecarboxylic acid
FORMUL      1PJ    C11 H12 O3

RESIDUE   1PK     23
CONECT      N14    3 C11  H1   H2
CONECT      C11    3 N14  N5   N7
CONECT      N5     3 C11  C2   H3
CONECT      N7     2 C11  C3
CONECT      C3     3 N7   C8   C1
CONECT      C8     3 C3   C13  H4
CONECT      C13    3 C8   C10  H5
CONECT      C10    3 C13  C4   H6
CONECT      C4     3 C10  C1   C9
CONECT      C1     3 C3   C4   C2
CONECT      C9     3 C4   C12  H7
CONECT      C12    3 C9   C6   H8
CONECT      C6     3 C12  C2   H9
CONECT      C2     3 N5   C1   C6
CONECT      H1     1 N14
CONECT      H2     1 N14
CONECT      H3     1 N5
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C6
END   
HET    1PK             23
HETNAM     1PK 1H-perimidin-2-amine
FORMUL      1PK    C11 H9 N3

RESIDUE   1PL     39
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C11  C4   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C5  H121 H122
CONECT      C5     4 C12  C4   C6   H5
CONECT      C4     4 C9   C5   C3   C8
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C14  C15  C1
CONECT      C14    4 C2  H141 H142 H143
CONECT      C15    4 C2  H151 H152 H153
CONECT      C1     4 C2   C8   H11  H12
CONECT      C8     4 C4   C1   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   C13
CONECT      C13    3 C6   O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HO1    1 O1
END   
HET    1PL             39
HETNAM     1PL (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octa
HETNAM   2 1PL hydrocyclopenta[c]pentalene-4-carboxylic acid
FORMUL      1PL    C15 H22 O2

RESIDUE   1PM     60
CONECT      N3     3 C4   C2   C11
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      C11    3 N3   N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N21
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C11  C15
CONECT      N21    3 C13  C22  C26
CONECT      C22    4 N21  C23  H22 H221
CONECT      C23    4 C22  N24  H23 H231
CONECT      N24    3 C23  C25  C27
CONECT      C25    4 N24  C26  H25  H24
CONECT      C26    4 N21  C25  C31 H251
CONECT      C27    3 N24  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      C31    4 C26  C32 H311 H312
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C36  H35
CONECT      C36    4 N34  C41 H361 H362
CONECT      C41    3 C36  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  O47
CONECT      C45    3 C44  C46  O49
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C44  C48
CONECT      C48    4 O47  O49 H481 H482
CONECT      O49    2 C45  C48
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H35    1 N34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT      H24    1 C25
CONECT     H251    1 C26
END   
HET    1PM             60
HETNAM     1PM methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-
HETNAM   2 1PM oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperaz
HETNAM   3 1PM ine-1-carboxylate
FORMUL      1PM    C23 H25 N7 O5

RESIDUE   1PN     37
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N4   C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 S1   N4   C6   H5
CONECT      C6     4 C5   C7   C15  H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     3 C3   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  H14 H14A
CONECT      C15    4 C6   C16  O17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      O17    2 C15  C18
CONECT      C18    3 O17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  H20 H20A H20B
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    1PN             37
HETSYN     1PN "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROP
HETSYN   2 1PN ANE, Bound form"
HETNAM     1PN prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan
HETNAM   2 1PN -2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
FORMUL      1PN    C13 H17 N1 O5 S1

RESIDUE   1PO     83
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  H1
CONECT      N03    3 C02  C04  C05
CONECT      C04    4 N03  H2   H3   H4
CONECT      C05    3 N03  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  O09  C11  H9
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  H10  H11  H12
CONECT      C11    4 C08  C12  C13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C13    3 C11  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  H17
CONECT      C16    3 C15  C17  H18
CONECT      C17    4 C16  C18  C19  H19
CONECT      C18    4 C17  H20  H21  H22
CONECT      C19    4 C17  O20  C22  H23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  H24  H25  H26
CONECT      C22    4 C19  C23  C24  H27
CONECT      C23    4 C22  H28  H29  H30
CONECT      C24    4 C22  C25  O30  H31
CONECT      C25    4 C24  C26  C27  H32
CONECT      C26    4 C25  H33  H34  H35
CONECT      C27    4 C25  O28  H36  H37
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  O30  C31  H38
CONECT      O30    2 C24  C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H39
CONECT      C33    3 C32  C34  H40
CONECT      C34    3 C33  C35  O37
CONECT      C35    3 C34  C36  H41
CONECT      C36    3 C31  C35  H42
CONECT      O37    2 C34  C38
CONECT      C38    4 O37  H43  H44  H45
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C29
CONECT      H39    1 C32
CONECT      H40    1 C33
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C38
CONECT      H44    1 C38
CONECT      H45    1 C38
END   
HET    1PO             83
HETNAM     1PO N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5
HETNAM   2 1PO S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-di
HETNAM   3 1PO methyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide
FORMUL      1PO    C30 H45 N1 O7

RESIDUE   1PP     47
CONECT      O27    1 C17
CONECT      C17    3 O27  N18  N16
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N16    3 C17  C11  H16
CONECT      C11    3 N16  C10  N7
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT      N8     2 C9   N7
CONECT      N7     3 C11  N8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H18    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H16    1 N16
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    1PP             47
HETNAM     1PP 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlo
HETNAM   2 1PP rophenyl)urea
FORMUL      1PP    C20 H20 Cl2 N4 O1

RESIDUE   1PQ     40
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C15
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N1   C10
CONECT      N1     3 C4   C5   H5
CONECT      C5     4 N1   C6   C7   H6
CONECT      C6     4 C5   H7   H8   H9
CONECT      C7     4 C5   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   N2   H14  H15
CONECT      N2     3 C9   H16  H17
CONECT      C10    3 C4   N3   C14
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   C12  H19
CONECT      C12    3 C11  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C2   C14  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C15
END   
HET    1PQ             40
HETSYN     1PQ primaquine
HETNAM     1PQ (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
FORMUL      1PQ    C15 H21 N3 O1

RESIDUE   1PR     66
CONECT      O9'    2 P7'  H9'
CONECT      O8'    2 P7'  H8'
CONECT      O'1    1 P7'
CONECT      O6'    2 C5'  P7'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C9   C5
CONECT      C9     3 C4   O9   N9
CONECT      O9     1 C9
CONECT      N9     3 C9  HN91 HN92
CONECT      N6     3 C5   C7   HN6
CONECT      C5     3 N1   C4   N6
CONECT      C7     4 N6   N8   H71  H72
CONECT      C1B    4 C2B  N8   H'1  H'2
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O6B H5A1 H5A2
CONECT      N8     3 C7   C1B  HN8
CONECT      O2B    2 C2B  HO2
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O6B    2 C5B  P7B
CONECT      P7B    4 O6B  O'L  O8B  O9B
CONECT      O'L    1 P7B
CONECT      O8B    2 P7B  H8B
CONECT      O9B    2 P7B  H9B
CONECT      P7'    4 O9'  O8'  O'1  O6'
xxCONECT      H9'    1 O9'
xxCONECT      H8'    1 O8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H'1    1 C1B
CONECT      H'2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      HN8    1 N8
CONECT      HO2    1 O2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
xxCONECT      H8B    1 O8B
xxCONECT      H9B    1 O9B
END   
HET    1PR             66
HETNAM     1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX
HETNAM   2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL
HETNAM   3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
FORMUL      1PR    C15 H29 N5 O15 P2

RESIDUE   1PS     24
CONECT      N1     3 C1   C3   C6
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N1   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S1   H81  H82
CONECT      S1     4 C8   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    1PS             24
HETSYN     1PS 1-(3-SULFOPROPYL) PYRIDINIUM; PPS
HETNAM     1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE
FORMUL      1PS    C8 H11 N O3 S

RESIDUE   1PT     23
CONECT      PT     2 N1   N2
CONECT      N1     4 PT   C1   H11  H12
CONECT      N2     4 PT   C2   H21  H22
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 N2   C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    1PT             23
HETSYN     1PT OXALIPLATIN
HETNAM     1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II)
FORMUL      1PT    C6 H14 N2 Pt1 2+

RESIDUE   1PU     39
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C6   N5   H2
CONECT      C3     3 C1   C7   C8
CONECT      C7     3 C3   N5   O13
CONECT      C6     4 C2   C12  H61  H62
CONECT      C4     3 C1   C9   N10
CONECT      N5     3 C2   C7   C11
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 C4   C15  H10
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      O13    1 C7
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  N16  O17
CONECT      N16    3 C15  C18  H16
CONECT      O17    1 C15
CONECT      C18    3 N16  C19  N20
CONECT      C19    3 C18  C21  H19
CONECT      N20    2 C18  C22
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 N20  C23  H22
CONECT      C23    3 C21  C22  H23
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    1PU             39
HETSYN     1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-
HETSYN   2 1PU 2-YL)UREA
HETNAM     1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-
HETNAM   2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA
FORMUL      1PU    C17 H16 N4 O2

RESIDUE   1PV     64
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 C5   O4   N2
CONECT      C5     3 C3   C6   C29
CONECT      C6     3 C5   C33  O7
CONECT      C8     3 C9   C29  O7
CONECT      C9     3 C8   C10  H4
CONECT      C13    3 C22  C12  C14
CONECT      C15    3 C16  C14  H5
CONECT      C16    3 C15  C20  B17
CONECT      O19    2 B17  H6
CONECT      C20    3 C16  C22  F21
CONECT      C22    3 C13  C20  H7
CONECT      C24    4 S23  H8   H9   H10
CONECT      C27    3 C28  C30  C10
CONECT      C28    3 C27  C29  H11
CONECT      C29    3 C5   C8   C28
CONECT      C30    4 C27  C31  C32  H12
CONECT      C31    4 C30  C32  H13  H14
CONECT      C32    4 C30  C31  H15  H16
CONECT      C33    3 C6   C34  C39
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C34  C36  H18
CONECT      C36    3 C35  F37  C38
CONECT      F37    1 C36
CONECT      C38    3 C36  C39  H19
CONECT      C39    3 C33  C38  H20
CONECT      O7     2 C6   C8
CONECT      O4     1 C3
CONECT      N2     3 C1   C3   H21
CONECT      C10    3 C9   C27  N11
CONECT      N11    3 C10  S23  C12
CONECT      S23    4 C24  N11  O25  O26
CONECT      O25    1 S23
CONECT      O26    1 S23
CONECT      C12    4 C13  N11  H22  H23
CONECT      F21    1 C20
CONECT      B17    3 C16  O19  O18
CONECT      O18    2 B17  H24
CONECT      C14    3 C13  C15  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 O19
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C28
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C39
CONECT      H21    1 N2
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 O18
CONECT      H25    1 C14
END   
HET    1PV             64
HETSYN     1PV GSK5852
HETNAM     1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamo
HETNAM   2 1PV yl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-f
HETNAM   3 1PV luorophenyl]boronic acid
FORMUL      1PV    C27 H25 B1 F2 N2 O6 S1

RESIDUE   1PW     68
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  CAL  H4   H5
CONECT      CAL    4 CAJ  CAN  H6   H7
CONECT      CAN    4 CAL  CAP  H8   H9
CONECT      CAP    4 CAN  CAR  H10  H11
CONECT      CAR    4 CAP  CAT  H12  H13
CONECT      CAT    4 CAR  CAU  H14  H15
CONECT      CAU    4 CAT  CAS  H16  H17
CONECT      CAS    4 CAU  CAQ  H18  H19
CONECT      CAQ    4 CAS  CAO  H20  H21
CONECT      CAO    4 CAQ  CAM  H22  H23
CONECT      CAM    4 CAO  CAK  H24  H25
CONECT      CAK    4 CAM  CAH  H26  H27
CONECT      CAH    3 CAK  CAI  H28
CONECT      CAI    3 CAH  CAZ  H29
CONECT      CAZ    4 CAI  OAE  CBA  H30
CONECT      OAE    2 CAZ  H31
CONECT      CBA    4 CAZ  NAW  CAV  H32
CONECT      NAW    3 CBA  CAY  H33
CONECT      CAY    3 NAW  CAB  OAC
CONECT      CAB    4 CAY  H34  H35  H36
CONECT      OAC    1 CAY
CONECT      CAV    4 CBA  OAX  H37  H38
CONECT      OAX    2 CAV  PBB
CONECT      PBB    4 OAX  OAF  OAG  OAD
CONECT      OAF    2 PBB  H39
CONECT      OAG    1 PBB
CONECT      OAD    2 PBB  H40
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAK
CONECT      H27    1 CAK
CONECT      H28    1 CAH
CONECT      H29    1 CAI
CONECT      H30    1 CAZ
CONECT      H31    1 OAE
CONECT      H32    1 CBA
CONECT      H33    1 NAW
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAB
CONECT      H37    1 CAV
CONECT      H38    1 CAV
xxCONECT      H39    1 OAF
xxCONECT      H40    1 OAD
END   
HET    1PW             68
HETNAM     1PW (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl d
HETNAM   2 1PW ihydrogen phosphate
FORMUL      1PW    C20 H40 N1 O6 P1

RESIDUE   1PX    110
CONECT      CAB    4 CAK  H1   H2   H3
CONECT      CAK    4 CAB  CAN  H4   H5
CONECT      CAN    4 CAK  CAQ  H6   H7
CONECT      CAQ    4 CAN  CAT  H8   H9
CONECT      CAT    4 CAQ  CAW  H10  H11
CONECT      CAW    4 CAT  CAZ  H12  H13
CONECT      CAZ    4 CAW  CBB  H14  H15
CONECT      CBB    4 CAZ  CBC  H16  H17
CONECT      CBC    4 CBB  CBD  H18  H19
CONECT      CBD    4 CBC  CBE  H20  H21
CONECT      CBE    4 CBD  CBF  H22  H23
CONECT      CBF    4 CBE  CBG  H24  H25
CONECT      CBG    4 CBF  CBH  H26  H27
CONECT      CBH    4 CBG  CBI  H28  H29
CONECT      CBI    4 CBH  CBM  H30  H31
CONECT      CBM    3 CBI  OAC  NBK
CONECT      OAC    1 CBM
CONECT      NBK    3 CBM  CBO  H32
CONECT      CBO    4 NBK  CBJ  CBN  H33
CONECT      CBJ    4 CBO  OBL  H34  H35
CONECT      OBL    2 CBJ  PBP
CONECT      PBP    4 OBL  OAF  OAG  OAD
CONECT      OAF    2 PBP  H36
CONECT      OAG    2 PBP  H37
CONECT      OAD    1 PBP
CONECT      CBN    4 CBO  OAE  CAI  H38
CONECT      OAE    2 CBN  H39
CONECT      CAI    3 CBN  CAH  H40
CONECT      CAH    3 CAI  CAL  H41
CONECT      CAL    4 CAH  CAO  H42  H43
CONECT      CAO    4 CAL  CAR  H44  H45
CONECT      CAR    4 CAO  CAU  H46  H47
CONECT      CAU    4 CAR  CAX  H48  H49
CONECT      CAX    4 CAU  CBA  H50  H51
CONECT      CBA    4 CAX  CAY  H52  H53
CONECT      CAY    4 CBA  CAV  H54  H55
CONECT      CAV    4 CAY  CAS  H56  H57
CONECT      CAS    4 CAV  CAP  H58  H59
CONECT      CAP    4 CAS  CAM  H60  H61
CONECT      CAM    4 CAP  CAJ  H62  H63
CONECT      CAJ    4 CAM  CAA  H64  H65
CONECT      CAA    4 CAJ  H66  H67  H68
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBE
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBF
CONECT      H26    1 CBG
CONECT      H27    1 CBG
CONECT      H28    1 CBH
CONECT      H29    1 CBH
CONECT      H30    1 CBI
CONECT      H31    1 CBI
CONECT      H32    1 NBK
CONECT      H33    1 CBO
CONECT      H34    1 CBJ
CONECT      H35    1 CBJ
xxCONECT      H36    1 OAF
xxCONECT      H37    1 OAG
CONECT      H38    1 CBN
CONECT      H39    1 OAE
CONECT      H40    1 CAI
CONECT      H41    1 CAH
CONECT      H42    1 CAL
CONECT      H43    1 CAL
CONECT      H44    1 CAO
CONECT      H45    1 CAO
CONECT      H46    1 CAR
CONECT      H47    1 CAR
CONECT      H48    1 CAU
CONECT      H49    1 CAU
CONECT      H50    1 CAX
CONECT      H51    1 CAX
CONECT      H52    1 CBA
CONECT      H53    1 CBA
CONECT      H54    1 CAY
CONECT      H55    1 CAY
CONECT      H56    1 CAV
CONECT      H57    1 CAV
CONECT      H58    1 CAS
CONECT      H59    1 CAS
CONECT      H60    1 CAP
CONECT      H61    1 CAP
CONECT      H62    1 CAM
CONECT      H63    1 CAM
CONECT      H64    1 CAJ
CONECT      H65    1 CAJ
CONECT      H66    1 CAA
CONECT      H67    1 CAA
CONECT      H68    1 CAA
END   
HET    1PX            110
HETNAM     1PX (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-
HETNAM   2 1PX 1-yl dihydrogen phosphate
FORMUL      1PX    C34 H68 N1 O6 P1

RESIDUE   1PY     20
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O      1 CA
CONECT      CA     3 O    CB   C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 O1   O2   CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    1PY             20
HETNAM     1PY 2-OXO-3-PHENYLPROPIONIC ACID
FORMUL      1PY    C9 H8 O3

RESIDUE   1PZ     98
CONECT      CAS    4 CAF  H1   H2   H3
CONECT      CAF    4 CAS  CAG  H4   H5
CONECT      CAG    4 CAF  CAH  H6   H7
CONECT      CAH    4 CAG  CAI  H8   H9
CONECT      CAI    4 CAH  CAJ  H10  H11
CONECT      CAJ    4 CAI  CAK  H12  H13
CONECT      CAK    4 CAJ  CAL  H14  H15
CONECT      CAL    4 CAK  CAM  H16  H17
CONECT      CAM    4 CAL  CAN  H18  H19
CONECT      CAN    4 CAM  CAO  H20  H21
CONECT      CAO    4 CAN  CAP  H22  H23
CONECT      CAP    4 CAO  CAQ  H24  H25
CONECT      CAQ    4 CAP  CAE  H26  H27
CONECT      CAE    3 CAQ  CAD  H28
CONECT      CAD    3 CAE  CAC  H30
CONECT      CAC    4 CAD  OAR  CAB  H32
CONECT      OAR    2 CAC  H33
CONECT      CAB    4 CAC  CAA  NAW  H34
CONECT      CAA    4 CAB  OBB  H35  H36
CONECT      OBB    2 CAA  PAX
CONECT      PAX    4 OBB  OAZ  OBA  OAY
CONECT      OAZ    1 PAX
CONECT      OBA    2 PAX  H37
CONECT      OAY    2 PAX  H38
CONECT      NAW    3 CAB  CAU  H39
CONECT      CAU    3 NAW  OAV  CAT
CONECT      OAV    1 CAU
CONECT      CAT    4 CAU  CBC  H40  H41
CONECT      CBC    4 CAT  CBD  H42  H43
CONECT      CBD    4 CBC  CBE  H44  H45
CONECT      CBE    4 CBD  CBF  H46  H47
CONECT      CBF    4 CBE  CBG  H48  H49
CONECT      CBG    4 CBF  CBH  H50  H51
CONECT      CBH    4 CBG  CBI  H52  H53
CONECT      CBI    4 CBH  CBJ  H54  H55
CONECT      CBJ    4 CBI  CBK  H56  H57
CONECT      CBK    4 CBJ  CBL  H58  H59
CONECT      CBL    4 CBK  H60  H61  H62
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAE
CONECT      H30    1 CAD
CONECT      H32    1 CAC
CONECT      H33    1 OAR
CONECT      H34    1 CAB
CONECT      H35    1 CAA
CONECT      H36    1 CAA
xxCONECT      H37    1 OBA
xxCONECT      H38    1 OAY
CONECT      H39    1 NAW
CONECT      H40    1 CAT
CONECT      H41    1 CAT
CONECT      H42    1 CBC
CONECT      H43    1 CBC
CONECT      H44    1 CBD
CONECT      H45    1 CBD
CONECT      H46    1 CBE
CONECT      H47    1 CBE
CONECT      H48    1 CBF
CONECT      H49    1 CBF
CONECT      H50    1 CBG
CONECT      H51    1 CBG
CONECT      H52    1 CBH
CONECT      H53    1 CBH
CONECT      H54    1 CBI
CONECT      H55    1 CBI
CONECT      H56    1 CBJ
CONECT      H57    1 CBJ
CONECT      H58    1 CBK
CONECT      H59    1 CBK
CONECT      H60    1 CBL
CONECT      H61    1 CBL
CONECT      H62    1 CBL
END   
HET    1PZ             98
HETNAM     1PZ (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-
HETNAM   2 1PZ yl dihydrogen phosphate
FORMUL      1PZ    C30 H60 N1 O6 P1

RESIDUE   1Q0    114
CONECT      CAB    4 CAM  H1   H2   H3
CONECT      CAM    4 CAB  CAR  H4   H5
CONECT      CAR    4 CAM  CAW  H6   H65
CONECT      CAW    4 CAR  CBB  H7   H66
CONECT      CBB    4 CAW  CBE  H8   H67
CONECT      CBE    4 CBB  CBG  H9   H68
CONECT      CBG    4 CBE  CBH  H10  H11
CONECT      CBH    4 CBG  CBF  H12  H13
CONECT      CBF    4 CBH  CBC  H14  H15
CONECT      CBC    4 CBF  CAZ  H16  H17
CONECT      CAZ    4 CBC  CAU  H18  H19
CONECT      CAU    4 CAZ  CAP  H20  H21
CONECT      CAP    4 CAU  CAJ  H22  H23
CONECT      CAJ    3 CAP  CAK  H24
CONECT      CAK    3 CAJ  CBP  H26
CONECT      CBP    4 CAK  OAE  CBQ  H25
CONECT      OAE    2 CBP  H27
CONECT      CBQ    4 CBP  CBL  NBM  H28
CONECT      CBL    4 CBQ  OBN  H29  H30
CONECT      OBN    2 CBL  PBR
CONECT      PBR    4 OBN  OAF  OAG  OAD
CONECT      OAF    2 PBR  H31
CONECT      OAG    1 PBR
CONECT      OAD    2 PBR  H32
CONECT      NBM    3 CBQ  CBO  H33
CONECT      CBO    3 NBM  OAC  CBK
CONECT      OAC    1 CBO
CONECT      CBK    4 CBO  CBJ  H34  H35
CONECT      CBJ    4 CBK  CBI  H36  H69
CONECT      CBI    4 CBJ  CBD  H37  H70
CONECT      CBD    4 CBI  CAY  H38  H39
CONECT      CAY    4 CBD  CAT  H40  H41
CONECT      CAT    4 CAY  CAO  H42  H43
CONECT      CAO    4 CAT  CAI  H44  H45
CONECT      CAI    3 CAO  CAH  H46
CONECT      CAH    3 CAI  CAN  H48
CONECT      CAN    4 CAH  CAS  H50  H51
CONECT      CAS    4 CAN  CAX  H52  H53
CONECT      CAX    4 CAS  CBA  H54  H55
CONECT      CBA    4 CAX  CAV  H56  H47
CONECT      CAV    4 CBA  CAQ  H57  H49
CONECT      CAQ    4 CAV  CAL  H58  H59
CONECT      CAL    4 CAQ  CAA  H60  H61
CONECT      CAA    4 CAL  H62  H63  H64
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAR
CONECT      H7     1 CAW
CONECT      H8     1 CBB
CONECT      H9     1 CBE
CONECT      H10    1 CBG
CONECT      H11    1 CBG
CONECT      H12    1 CBH
CONECT      H13    1 CBH
CONECT      H14    1 CBF
CONECT      H15    1 CBF
CONECT      H16    1 CBC
CONECT      H17    1 CBC
CONECT      H18    1 CAZ
CONECT      H19    1 CAZ
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAJ
CONECT      H26    1 CAK
CONECT      H28    1 CBQ
CONECT      H29    1 CBL
CONECT      H30    1 CBL
xxCONECT      H31    1 OAF
xxCONECT      H32    1 OAD
CONECT      H33    1 NBM
CONECT      H34    1 CBK
CONECT      H35    1 CBK
CONECT      H36    1 CBJ
CONECT      H37    1 CBI
CONECT      H38    1 CBD
CONECT      H39    1 CBD
CONECT      H40    1 CAY
CONECT      H41    1 CAY
CONECT      H42    1 CAT
CONECT      H43    1 CAT
CONECT      H44    1 CAO
CONECT      H45    1 CAO
CONECT      H46    1 CAI
CONECT      H48    1 CAH
CONECT      H50    1 CAN
CONECT      H51    1 CAN
CONECT      H52    1 CAS
CONECT      H53    1 CAS
CONECT      H54    1 CAX
CONECT      H55    1 CAX
CONECT      H56    1 CBA
CONECT      H57    1 CAV
CONECT      H58    1 CAQ
CONECT      H59    1 CAQ
CONECT      H60    1 CAL
CONECT      H61    1 CAL
CONECT      H62    1 CAA
CONECT      H63    1 CAA
CONECT      H64    1 CAA
CONECT      H65    1 CAR
CONECT      H66    1 CAW
CONECT      H67    1 CBB
CONECT      H68    1 CBE
CONECT      H25    1 CBP
CONECT      H27    1 OAE
CONECT      H69    1 CBJ
CONECT      H70    1 CBI
CONECT      H47    1 CBA
CONECT      H49    1 CAV
END   
HET    1Q0            114
HETNAM     1Q0 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octad
HETNAM   2 1Q0 ec-4-en-1-yl dihydrogen phosphate
FORMUL      1Q0    C36 H70 N1 O6 P1

RESIDUE   1Q1     29
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C4   N8   C11
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    4 O9   C11  C12  H5
CONECT      C11    4 C7   C10  H6   H7
CONECT      C12    4 C10  C13  H8   H9
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  H10  H11  H12
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
END   
HET    1Q1             29
HETNAM     1Q1 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-ox
HETNAM   2 1Q1 azol-5-yl]propan-2-one
FORMUL      1Q1    C12 H12 F1 N1 O3

RESIDUE   1Q2     31
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   C11
CONECT      N8     2 C7   HN8
CONECT      O9     2 C10  HO9
CONECT      C10    4 O9   C11  C12  H10
CONECT      C11    4 C7   C10  H11 H11A
CONECT      C12    4 C10  C13  H12 H12A
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    1Q2             31
HETNAM     1Q2 (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminoh
HETNAM   2 1Q2 exan-2-one
FORMUL      1Q2    C12 H14 F1 N1 O3

RESIDUE   1Q3     39
CONECT      C1     4 C2   C8   H1   H2
CONECT      C2     3 C1   N3   H3
CONECT      N3     2 C2   C5
CONECT      C5     3 N3   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   N12
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   N10  N19
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  N12  C13
CONECT      N12    2 C7   C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  N15  H4
CONECT      N15    3 C14  N17  H5
CONECT      N17    2 N15  C18
CONECT      C18    3 C13  N17  H6
CONECT      N19    3 C9   C20  H7
CONECT      C20    4 N19  C21  C24  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  C24  H13  H14
CONECT      C24    4 C20  C23  C25  H15
CONECT      C25    2 C24  N26
CONECT      N26    1 C25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C14
CONECT      H5     1 N15
CONECT      H6     1 C18
CONECT      H7     1 N19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    1Q3             39
HETNAM     1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido
HETNAM   2 1Q3 [3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
FORMUL      1Q3    C16 H15 N7 O1

RESIDUE   1Q4     34
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   N3   H3
CONECT      N3     3 C2   C5   H2
CONECT      C5     3 N3   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   N12
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   N10  N13
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  N12  H4
CONECT      N12    2 C7   C11
CONECT      N13    3 C9   C14  H5
CONECT      C14    4 N13  C15  C19  H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C14  C18  H15  H16
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C11
CONECT      H5     1 N13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H2     1 N3
END   
HET    1Q4             34
HETNAM     1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
FORMUL      1Q4    C13 H16 N4 O1

RESIDUE   1Q5     54
CONECT      C18    4 C13  H1   H2   H3
CONECT      C20    4 C23  C21  N19  H4
CONECT      C1     3 C6   C2   O10
CONECT      C17    4 C16  H5   H6   H7
CONECT      C16    3 C17  C15  C11
CONECT      C15    3 C16  C14  N19
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C18  C14  N12
CONECT      C11    3 C16  N12  O10
CONECT      C6     3 C1   C8   C5
CONECT      C7     4 C4   H9   H10  H11
CONECT      C8     4 C6   H12  H13  H14
CONECT      C9     4 C2   H15  H16  H17
CONECT      C5     3 C6   C4   H18
CONECT      C4     3 C7   C5   C3
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C1   C9   C3
CONECT      C24    4 C23  H20  H21  H22
CONECT      C23    4 C20  C24  H23  H24
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    4 C21  H27  H28  H29
CONECT      N19    3 C20  C15  H30
CONECT      N12    2 C13  C11
CONECT      O10    2 C1   C11
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C14
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C5
CONECT      H19    1 C3
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 N19
END   
HET    1Q5             54
HETNAM     1Q5 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)
HETNAM   2 1Q5 pyridin-4-amine
FORMUL      1Q5    C21 H30 N2 O1

RESIDUE   1Q6     49
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  O29  H8   H9
CONECT      O29    2 C28  C11
CONECT      C11    4 O29  C12  C10  H10
CONECT      C12    4 C11  N13  H11  H12
CONECT      N13    3 C12  H13  H14
CONECT      C10    4 C11  O09  H16  H17
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H18  H19
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H20
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H21  H22
CONECT      C03    3 C02  C04  H23
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  H24  H25  H26
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 N13
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C05
CONECT      H21    1 N02
CONECT      H22    1 N02
CONECT      H23    1 C03
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
END   
HET    1Q6             49
HETNAM     1Q6 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)
HETNAM   2 1Q6 }bis(4-methylpyridin-2-amine)
FORMUL      1Q6    C17 H25 N5 O2

RESIDUE   1Q7     49
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C15
CONECT      C15    4 C26  O14  H8   H9
CONECT      O14    2 C15  C11
CONECT      C11    4 O14  C12  C10  H10
CONECT      C12    4 C11  N13  H11  H12
CONECT      N13    3 C12  H13  H14
CONECT      C10    4 C11  O09  H16  H17
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H18  H19
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H20  H21
CONECT      C03    3 C02  C04  H22
CONECT      C05    3 C06  C04  H23
CONECT      C04    3 C03  C05  C07
CONECT      C07    4 C04  H24  H25  H26
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 N13
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 N02
CONECT      H21    1 N02
CONECT      H22    1 C03
CONECT      H23    1 C05
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
END   
HET    1Q7             49
HETNAM     1Q7 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)
HETNAM   2 1Q7 }bis(4-methylpyridin-2-amine)
FORMUL      1Q7    C17 H25 N5 O2

RESIDUE   1Q8     20
CONECT      O6     1 C2
CONECT      C2     3 O6   N5   C1
CONECT      N5     3 C2   C9   H1
CONECT      C9     4 N5   O11  H2   H3
CONECT      O11    2 C9   H4
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   C8   H5
CONECT      C8     3 C4   C10  H6
CONECT      C10    3 C8   C7   H7
CONECT      C7     3 C10  C3   H8
CONECT      C3     3 C1   C7   H9
CONECT      H1     1 N5
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 O11
CONECT      H5     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C3
END   
HET    1Q8             20
HETNAM     1Q8 N-(hydroxymethyl)benzamide
FORMUL      1Q8    C8 H9 N1 O2

RESIDUE   1Q9     35
CONECT      C1     3 N1   N3   N6
CONECT      C2     4 N6   CG   H1   H2
CONECT      N1     3 C1   N5   H3
CONECT      C3     4 O1   C4   H4   H5
CONECT      O1     2 C3   CD2
CONECT      C4     4 C3   H6   H7   H8
CONECT      N3     2 C1   N4
CONECT      N4     2 N3   N5
CONECT      N5     2 N1   N4
CONECT      N6     3 C1   C2   H9
CONECT      CG     3 C2   CD1  CD2
CONECT      CD1    3 CG   CE1  H10
CONECT      CE1    3 CD1  CZ   CL1
CONECT      CZ     3 CE1  CE2  H11
CONECT      CE2    3 CZ   CD2  CL2
CONECT      CD2    3 O1   CG   CE2
CONECT      CL1    4 CE1  H12  H13  H14
CONECT      CL2    4 CE2  H15  H16  H17
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N6
CONECT      H10    1 CD1
CONECT      H11    1 CZ
CONECT      H12    1 CL1
CONECT      H13    1 CL1
CONECT      H14    1 CL1
CONECT      H15    1 CL2
CONECT      H16    1 CL2
CONECT      H17    1 CL2
END   
HET    1Q9             35
HETNAM     1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
FORMUL      1Q9    C12 H17 N5 O1

RESIDUE   1QA     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C27
CONECT      C3     3 C2   N4   H2
CONECT      C7     3 C5   N8   S11
CONECT      C9     3 C10  C12  N8
CONECT      C10    3 C9   S11  H3
CONECT      C12    4 C9   C13  H4   H5
CONECT      C13    3 C12  N14  O25
CONECT      C15    4 C16  C19  N14  H6
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H7
CONECT      C19    3 C15  C20  C24
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C19  C23  H11
CONECT      C27    2 C2   N28
CONECT      N4     2 C3   C5
CONECT      C5     3 C7   N4   C6
CONECT      C6     3 C1   C5   O26
CONECT      N8     2 C7   C9
CONECT      S11    2 C7   C10
CONECT      N14    3 C13  C15  H12
CONECT      O18    1 C16
CONECT      C23    3 C22  C24  H13
CONECT      O25    1 C13
CONECT      O26    2 C6   H14
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 O17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 N14
CONECT      H13    1 C23
CONECT      H14    1 O26
END   
HET    1QA             42
HETNAM     1QA (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4
HETNAM   2 1QA -yl]acetyl}amino)(phenyl)ethanoic acid
FORMUL      1QA    C19 H14 N4 O4 S1

RESIDUE   1QB     26
CONECT      O13    1 C11
CONECT      C11    3 O13  C12  N10
CONECT      C12    4 C11  H1   H2   H3
CONECT      N10    3 C11  C7   H4
CONECT      C7     3 N10  C3   C9
CONECT      C3     4 C7   C1   H5   H6
CONECT      C9     3 C7   C5   H7
CONECT      C5     4 C9   C2   H8   H9
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C8   H10
CONECT      C8     3 C6   C4   H11
CONECT      C4     4 C8   C1   H12  H13
CONECT      C1     3 C3   C2   C4
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 N10
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C4
CONECT      H13    1 C4
END   
HET    1QB             26
HETNAM     1QB N-(4,7-dihydro-1H-inden-6-yl)acetamide
FORMUL      1QB    C11 H13 N1 O1

RESIDUE   1QC     62
CONECT      CAC    4 SBH  H1   H2   H3
CONECT      SBH    4 CAC  OAF  OAG  NAT
CONECT      OAF    1 SBH
CONECT      OAG    1 SBH
CONECT      NAT    3 SBH  CAM  H4
CONECT      CAM    4 NAT  CAN  H5   H6
CONECT      CAN    4 CAM  OAV  H7   H8
CONECT      OAV    2 CAN  CBD
CONECT      CBD    3 OAV  CAK  CBC
CONECT      CAK    3 CBD  CBA  H9
CONECT      CBC    3 CBD  OAU  CAI
CONECT      OAU    2 CBC  CAB
CONECT      CAB    4 OAU  H10  H11  H12
CONECT      CAI    3 CBC  CAH  H13
CONECT      CAH    3 CAI  CBA  H14
CONECT      CBA    3 CAK  CAH  CBG
CONECT      CBG    3 CBA  NAS  SAX
CONECT      NAS    2 CBG  CBE
CONECT      SAX    2 CBG  CBF
CONECT      CBF    3 SAX  CAO  CBE
CONECT      CAO    4 CBF  CAL  H19  H20
CONECT      CAL    4 CAO  CAA  H21  H22
CONECT      CAA    4 CAL  H23  H24  H25
CONECT      CBE    3 NAS  CBF  CAP
CONECT      CAP    4 CBE  SAW  H26  H27
CONECT      SAW    2 CAP  C2
CONECT      C2     3 SAW  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H28  H29
CONECT      C5     3 C6   C4   H30
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   H31  H32
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 NAT
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAK
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAI
CONECT      H14    1 CAH
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 NAD
CONECT      H29    1 NAD
CONECT      H30    1 C5
CONECT      H31    1 NAE
CONECT      H32    1 NAE
END   
HET    1QC             62
HETNAM     1QC N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl
HETNAM   2 1QC }-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}met
HETNAM   3 1QC hanesulfonamide
FORMUL      1QC    C21 H28 N6 O4 S3

RESIDUE   1QD     74
CONECT      O10    2 P09  H1
CONECT      C13    4 C12  C14  O17 H131
CONECT      C15    4 C16  C14  O28 H151
CONECT      C16    4 C15  N18  O17 H161
CONECT      C19    3 N18  N20  H2
CONECT      C01    4 C02  N36  O33 H011
CONECT      C02    4 C01  C03  O35 H021
CONECT      C03    4 C02  C04  O34 H031
CONECT      C04    4 C03  C05  O33 H041
CONECT      C05    4 C04  O06  H3   H4
CONECT      C12    4 C13  O11  H5   H6
CONECT      C14    4 C13  C15  O29 H141
CONECT      C21    3 C22  C26  N20
CONECT      C22    3 C21  N18  N23
CONECT      C24    3 N23  N25  H7
CONECT      C26    3 C21  N25  N27
CONECT      C37    3 C38  N36  H8
CONECT      C38    3 C37  C39  C45
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H9
CONECT      C41    3 C40  N36  H10
CONECT      C42    3 C39  C43  I46
CONECT      C43    3 C42  C44  H11
CONECT      C44    3 C43  C45  H12
CONECT      C45    3 C38  C44  H13
CONECT      I46    1 C42
CONECT      N18    3 C16  C19  C22
CONECT      N20    2 C19  C21
CONECT      N23    2 C22  C24
CONECT      N25    2 C24  C26
CONECT      N27    3 C26  H14  H15
CONECT      N36    3 C01  C37  C41
CONECT      O06    2 C05  P07
CONECT      O08    2 P07  P09
CONECT      O11    2 C12  P09
CONECT      O17    2 C13  C16
CONECT      O28    2 C15  H16
CONECT      O29    2 C14  H17
CONECT      O30    1 P09
CONECT      O31    2 P07  H18
CONECT      O32    1 P07
CONECT      O33    2 C01  C04
CONECT      O34    2 C03  H19
CONECT      O35    2 C02  H20
CONECT      P07    4 O06  O08  O31  O32
CONECT      P09    4 O10  O08  O11  O30
xxCONECT      H1     1 O10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT      H2     1 C19
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT     H141    1 C14
CONECT      H7     1 C24
CONECT      H8     1 C37
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 C43
CONECT      H12    1 C44
CONECT      H13    1 C45
CONECT      H14    1 N27
CONECT      H15    1 N27
CONECT      H16    1 O28
CONECT      H17    1 O29
xxCONECT      H18    1 O31
CONECT      H19    1 O34
CONECT      H20    1 O35
END   
HET    1QD             74
HETNAM     1QD [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 1QD is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(
HETNAM   3 1QD 2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-
HETNAM   4 1QD 3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FORMUL      1QD    C24 H28 I1 N6 O13 P2 1+

RESIDUE   1QE     52
CONECT      N08    2 C06  H1
CONECT      C06    3 N08  C05  N07
CONECT      C05    3 C06  S01  C04
CONECT      S01    2 C05  C02
CONECT      C02    3 S01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C05  C03  H4
CONECT      N07    3 C06  C11  H5
CONECT      C11    3 N07  C16  C12
CONECT      C16    3 C11  C15  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C16  C14  C17
CONECT      C17    4 C15  C37  H10  H11
CONECT      C37    4 C17  C35  H12  H13
CONECT      C35    3 C37  C34  C36
CONECT      C34    3 C35  C33  H14
CONECT      C33    3 C34  C32  H15
CONECT      C32    3 C33  C31  H16
CONECT      C36    3 C35  C31  H17
CONECT      C31    3 C32  C36  N27
CONECT      N27    3 C31  C26  H18
CONECT      C26    3 N27  N28  C25
CONECT      N28    2 C26  H19
CONECT      C25    3 C26  S21  C24
CONECT      S21    2 C25  C22
CONECT      C22    3 S21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C25  C23  H22
CONECT      H1     1 N08
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 N07
CONECT      H6     1 C16
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 C34
CONECT      H15    1 C33
CONECT      H16    1 C32
CONECT      H17    1 C36
CONECT      H18    1 N27
CONECT      H19    1 N28
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C24
END   
HET    1QE             52
HETNAM     1QE N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-c
HETNAM   2 1QE arboximidamide
FORMUL      1QE    C24 H22 N4 S2

RESIDUE   1QF     63
CONECT      N06    2 C06  H1
CONECT      C06    3 N06  C05  N07
CONECT      C05    3 C06  S01  C04
CONECT      S01    2 C05  C02
CONECT      C02    3 S01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C05  C03  H4
CONECT      N07    3 C06  C11  H5
CONECT      C11    3 N07  C16  C12
CONECT      C16    3 C11  C15  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C16  C14  C17
CONECT      C17    4 C15  N18  H10  H11
CONECT      N18    3 C17  C19  C38
CONECT      C19    4 N18  C20  H13  H14
CONECT      C20    4 C19  H15  H16  H17
CONECT      C38    4 N18  C37  H18  H19
CONECT      C37    4 C38  C34  H20  H21
CONECT      C34    3 C37  C35  C33
CONECT      C35    3 C34  C36  H22
CONECT      C33    3 C34  C32  H23
CONECT      C32    3 C33  C31  H24
CONECT      C31    3 C32  C36  N27
CONECT      C36    3 C35  C31  H25
CONECT      N27    3 C31  C26  H26
CONECT      C26    3 N27  N26  C25
CONECT      N26    2 C26  H27
CONECT      C25    3 C26  S21  C24
CONECT      S21    2 C25  C22
CONECT      C22    3 S21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C25  C23  H30
CONECT      H1     1 N06
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 N07
CONECT      H6     1 C16
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C35
CONECT      H23    1 C33
CONECT      H24    1 C32
CONECT      H25    1 C36
CONECT      H26    1 N27
CONECT      H27    1 N26
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C24
END   
HET    1QF             63
HETNAM     1QF N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino
HETNAM   2 1QF }benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
FORMUL      1QF    C27 H29 N5 S2

RESIDUE   1QG     44
CONECT      N3     2 C13  C14
CONECT      C4     3 N2   C3   C5
CONECT      N2     2 C4   N1
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C10  H8
CONECT      C13    3 N3   C12  H11
CONECT      C8     3 C7   C9   F1
CONECT      C18    4 C19  O1   H15  H16
CONECT      C16    4 C14  C17  N4   H1
CONECT      C19    4 C18  N4   H17  H18
CONECT      C1     4 N1   H3   H4   H2
CONECT      N1     3 N2   C1   C2
CONECT      C2     3 N1   C3   H5
CONECT      C3     3 C4   C2   C11
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C9   C5   H9
CONECT      F1     1 C8
CONECT      C11    3 C3   C12  C15
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 N3   C16  C15
CONECT      C15    3 C11  C14  H12
CONECT      C17    4 C16  O1   H14  H13
CONECT      O1     2 C18  C17
CONECT      N4     3 C16  C19  H19
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H8     1 C9
CONECT      H11    1 C13
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H1     1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C2
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H12    1 C15
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H19    1 N4
END   
HET    1QG             44
HETNAM     1QG (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]
HETNAM   2 1QG pyridin-2-yl}morpholine
FORMUL      1QG    C19 H19 F1 N4 O1

RESIDUE   1QI     42
CONECT      C1     4 C2   C8   H1   H14
CONECT      C2     4 C1   C3   C14  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   O1   H6
CONECT      C5     4 C4   C34  N1   H7
CONECT      O1     2 C4   H8
CONECT      O      1 C14
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C2   O    OXY
CONECT      C34    4 C5   C35  C36  H15
CONECT      C35    4 C34  H16  H17  H18
CONECT      C36    4 C34  H19  H20  H21
CONECT      N1     3 C5   H2   H
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 O1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C34
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 C36
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H2     1 N1
CONECT      H      1 N1
CONECT      OXY    2 C14  HXY
CONECT      HXY    1 OXY
CONECT      H14    1 C1
END   
HET    1QI             42
HETNAM     1QI (2R,4S,5S)-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl
HETNAM   2 1QI )heptanoic acid
FORMUL      1QI    C15 H23 N1 O3

RESIDUE   1QJ     32
CONECT      N3     2 C13  C12
CONECT      C4     3 C3   C5   H4
CONECT      N2     2 C7   N1
CONECT      C7     3 N2   C6   C8
CONECT      C6     3 C7   C1   C5
CONECT      C9     3 C8   N1   H6
CONECT      C13    3 N3   C14  C15
CONECT      C8     3 C7   C9   C10
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   F1
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 N2   C9   H1
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 N3   C11  H8
CONECT      C14    3 C13  C10  H9
CONECT      C15    4 C13  O1   H10  H11
CONECT      O1     2 C15  H12
CONECT      F1     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C9
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 O1
END   
HET    1QJ             32
HETNAM     1QJ {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}met
HETNAM   2 1QJ hanol
FORMUL      1QJ    C15 H12 F1 N3 O1

RESIDUE   1QK     58
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C13  C11  H2
CONECT      C13    4 N12  C14  H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C16  N18  H6
CONECT      C22    4 N21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 N21  C25  C27  H11
CONECT      C28    4 C27  O29  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  H17  H18
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  N05  H19
CONECT      N05    2 C04  N06
CONECT      N06    3 N05  C07  C11
CONECT      C07    3 C03  N06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 C10  N08  N21
CONECT      C11    3 C10  N12  N06
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H20
CONECT      N18    3 C17  C19  O20
CONECT      C19    3 C14  N18  H21
CONECT      O20    2 N18  H22
CONECT      N21    3 C22  C26  C09
CONECT      C23    4 C22  C24  H23  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      O29    2 C28  H29
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C04
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 O29
END   
HET    1QK             58
HETSYN     1QK DINACICLIB
HETNAM     1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]p
HETNAM   2 1QK yrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyr
HETNAM   3 1QK idinium
FORMUL      1QK    C21 H29 N6 O2 1+

RESIDUE   1QL     47
CONECT      C4     3 C5   C3   S
CONECT      C2     3 N    O1   C3
CONECT      N2     3 C8   C13  H17
CONECT      C6     3 C5   C7   H1
CONECT      O6     2 C15  H2
CONECT      C5     3 C4   C6   H3
CONECT      C8     4 N2   S1   C1   H4
CONECT      C15    3 O6   O5   C13
CONECT      O5     1 C15
CONECT      C13    3 N2   C15  C10
CONECT      C10    3 C13  C11  C9
CONECT      C11    4 C10  H5   H6   O2
CONECT      C9     4 C10  S1   H7   H8
CONECT      S1     2 C8   C9
CONECT      C14    3 O4   C1   H9
CONECT      O4     1 C14
CONECT      C1     4 C8   C14  O    N
CONECT      O      2 C1   C
CONECT      C      4 O    H10  H11  H12
CONECT      N      3 C2   C1   H13
CONECT      O1     1 C2
CONECT      C3     4 C4   C2   H14  H15
CONECT      S      2 C4   C7
CONECT      C7     3 C6   S    H16
CONECT      H1     1 C6
CONECT      H2     1 O6
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C14
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 N
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C7
CONECT      O2     2 C11  C16
CONECT      C16    3 O2   O3   N1
CONECT      H17    1 N2
CONECT      O3     1 C16
CONECT      N1     3 C16  H24  H25
CONECT      H24    1 N1
CONECT      H25    1 N1
END   
HET    1QL             47
HETSYN     1QL Cefoxitin, bound form
HETNAM     1QL (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1
HETNAM   2 1QL -[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-
HETNAM   3 1QL thiazine-4-carboxylic acid
FORMUL      1QL    C16 H19 N3 O7 S2

RESIDUE   1QM     41
CONECT      N3     3 N2   C13  C12
CONECT      C4     3 C1   C5   C12
CONECT      N2     2 N3   C5
CONECT      C7     3 C6   C8   H3
CONECT      C6     3 C7   C5   C11
CONECT      C9     3 C8   C10  F1
CONECT      C13    4 N3   H8   H10  H9
CONECT      C8     3 C7   C9   H4
CONECT      C18    4 C14  N4   H17  H16
CONECT      C16    4 O1   C17  H11  H12
CONECT      C1     3 C4   C2   C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N1   H2
CONECT      N1     2 C3   C14
CONECT      C5     3 C4   N2   C6
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  H6
CONECT      F1     1 C9
CONECT      C12    3 N3   C4   H7
CONECT      C14    3 C18  N1   C15
CONECT      C15    3 C1   C14  O1
CONECT      O1     2 C16  C15
CONECT      N4     3 C18  C17  H13
CONECT      C17    4 C16  N4   H14  H15
CONECT      H3     1 C7
CONECT      H8     1 C13
CONECT      H10    1 C13
CONECT      H9     1 C13
CONECT      H4     1 C8
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H13    1 N4
CONECT      H14    1 C17
CONECT      H15    1 C17
END   
HET    1QM             41
HETNAM     1QM 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5
HETNAM   2 1QM -tetrahydropyrido[2,3-f][1,4]oxazepine
FORMUL      1QM    C18 H17 F1 N4 O1

RESIDUE   1QN     39
CONECT      N3     2 N2   C12
CONECT      C4     3 C3   C5   H3
CONECT      N2     3 N3   C16  C14
CONECT      C7     3 C13  C8   C11
CONECT      C6     3 C1   C5   H4
CONECT      C9     3 C8   N1   H6
CONECT      C13    3 C7   C12  C14
CONECT      C8     3 C7   C9   H5
CONECT      C16    4 N2   H13  H12  H14
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C4   C2   H2
CONECT      C5     3 C4   C6   C12
CONECT      F1     1 C2
CONECT      N1     2 C9   C10
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C7   C10  H7
CONECT      C12    3 N3   C13  C5
CONECT      C14    3 N2   C13  H8
CONECT      C15    4 C10  N4   H9   H10
CONECT      N4     3 C15  C17  H11
CONECT      C17    4 N4   H15  H16  H17
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H6     1 C9
CONECT      H5     1 C8
CONECT      H13    1 C16
CONECT      H12    1 C16
CONECT      H14    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N4
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
END   
HET    1QN             39
HETNAM     1QN 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyrid
HETNAM   2 1QN in-2-yl}-N-methylmethanamine
FORMUL      1QN    C17 H17 F1 N4

RESIDUE   1QO     34
CONECT      N1     3 C2   C1   H3
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C5
CONECT      C4     3 C5   C3   H5
CONECT      N4     2 C9   C10
CONECT      C5     3 N3   C4   C6
CONECT      C6     3 C5   C7   C10
CONECT      C11    3 C12  C1   C16
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C1     4 N1   C11  H2   H1
CONECT      N2     2 C2   C3
CONECT      C3     3 C4   N2   H4
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 N4   C8   H8
CONECT      C10    3 N4   C6   H9
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      H3     1 N1
CONECT      H5     1 C4
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H4     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
END   
HET    1QO             34
HETNAM     1QO N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
FORMUL      1QO    C16 H14 N4

RESIDUE   1QP     24
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   C10  H1   H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C2     3 C1   C8   C3
CONECT      C8     3 C2   N2   H6
CONECT      N2     2 C8   N1
CONECT      N1     3 N2   C3   C7
CONECT      C3     3 C2   N1   C4
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C3   C5   H10
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C4
END   
HET    1QP             24
HETNAM     1QP ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
FORMUL      1QP    C10 H10 N2 O2

RESIDUE   1QQ     19
CONECT      C42    3 C44  O43  OXT
CONECT      C44    3 C42  C46  O45
CONECT      C46    4 C44  C48  C47  H46
CONECT      C48    4 C46 H481 H482 H483
CONECT      C47    4 C46  C49 H471 H472
CONECT      C49    4 C47 H491 H492 H493
CONECT      O45    1 C44
CONECT      O43    1 C42
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      OXT    2 C42  HXT
CONECT      HXT    1 OXT
END   
HET    1QQ             19
HETNAM     1QQ (3S)-3-methyl-2-oxopentanoic acid
FORMUL      1QQ    C6 H10 O3

RESIDUE   1QR     50
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  C14  C18
CONECT      C17    3 C16  C18  H5
CONECT      C26    4 C25  C27  H6   H7
CONECT      C28    4 C27  C29  H8   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   S21
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  N19
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  H15
CONECT      C18    3 C13  C17  N19
CONECT      N19    3 C11  C18  H16
CONECT      S21    4 C3   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C25  C29
CONECT      C25    4 C26  N24  H17  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C29    4 C28  N24  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C17
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N8
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 N19
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    1QR             50
HETNAM     1QR N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]p
HETNAM   2 1QR yridine-2-carboxamide
FORMUL      1QR    C20 H22 N4 O3 S1

RESIDUE   1QS     45
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  C14  H5
CONECT      C17    3 C16  N18  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C23  C27  H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   S20
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  N15  N18
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  H14
CONECT      N18    3 C17  C14  C19
CONECT      C19    3 C11  N18  H15
CONECT      S20    4 C3   O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C24  C28  S20
CONECT      C25    3 C24  C26  F30
CONECT      C27    3 C26  C28  F29
CONECT      F29    1 C27
CONECT      F30    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N8
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C19
END   
HET    1QS             45
HETNAM     1QS N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a
HETNAM   2 1QS ]pyridine-6-carboxamide
FORMUL      1QS    C21 H15 F2 N3 O3 S1

RESIDUE   1QT     81
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C24  O3
CONECT      C24    4 C1   C23  H7   H8
CONECT      O3     2 C1   C26
CONECT      C26    3 O3   C27  C25
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C31  C30
CONECT      C31    4 C29  C32  H11  H12
CONECT      C32    4 C31  H13  H14  H15
CONECT      C30    3 C29  C25  H16
CONECT      C25    3 C26  C30  C23
CONECT      C23    4 C24  C25  N2   H17
CONECT      N2     3 C23  C22  H18
CONECT      C22    4 N2   C21  H20  H21
CONECT      C21    4 C22  O2   C5   H22
CONECT      O2     2 C21  H23
CONECT      C5     4 C21  C20  N1   H24
CONECT      C20    4 C5   C18  H25  H26
CONECT      C18    3 C20  C19  C17
CONECT      C19    3 C18  C14  H27
CONECT      C17    3 C18  C16  H28
CONECT      C16    3 C17  C15  H29
CONECT      C15    3 C16  C14  H30
CONECT      C14    3 C19  C15  C13
CONECT      C13    4 C14  C12  H31  H32
CONECT      C12    4 C13  C11  H33  H34
CONECT      C11    4 C12  C10  H35  H36
CONECT      C10    4 C11  C9   H37  H38
CONECT      C9     4 C10  C8   H39  H40
CONECT      C8     4 C9   C7   H41  H42
CONECT      C7     4 C8   C6   H43  H44
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      N1     3 C5   C6   H45
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C30
CONECT      H17    1 C23
CONECT      H18    1 N2
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C21
CONECT      H23    1 O2
CONECT      H24    1 C5
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C19
CONECT      H28    1 C17
CONECT      H29    1 C16
CONECT      H30    1 C15
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C10
CONECT      H38    1 C10
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H41    1 C8
CONECT      H42    1 C8
CONECT      H43    1 C7
CONECT      H44    1 C7
CONECT      H45    1 N1
END   
HET    1QT             81
HETNAM     1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene
HETNAM   2 1QT -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy
HETNAM   3 1QT clo[11.3.1]heptadeca-1(17),13,15-trien-5-one
FORMUL      1QT    C32 H44 N2 O3

RESIDUE   1QU     81
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N1
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   N1   H5   H6
CONECT      N1     3 C1   C4   C33
CONECT      C33    3 N1   C13  C5
CONECT      C13    3 C33  C12  H7
CONECT      C5     3 C33  O4   N2
CONECT      O4     1 C5
CONECT      N2     3 C5   C6   C11
CONECT      C6     4 N2   C7   C10  H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C6   C9   H15  H16
CONECT      C11    3 N2   C12  H17
CONECT      C12    3 C13  C11  C26
CONECT      C26    3 C12  O2   N3
CONECT      O2     1 C26
CONECT      N3     3 C26  C27  H18
CONECT      C27    4 N3   C31  C28  H19
CONECT      C31    4 C27  C20  H20  H21
CONECT      C20    3 C31  C21  C25
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C20  C24  H26
CONECT      C28    4 C27  O3   C29  H27
CONECT      O3     2 C28  H28
CONECT      C29    4 C28  N4   H29  H30
CONECT      N4     3 C29  C30  H31
CONECT      C30    4 N4   C14  H33  H34
CONECT      C14    3 C30  C15  C19
CONECT      C15    3 C14  C16  H35
CONECT      C19    3 C14  C18  H36
CONECT      C18    3 C19  C17  H37
CONECT      C17    3 C18  C16  H38
CONECT      C16    3 C15  C17  C32
CONECT      C32    4 C16  F2   F3   F1
CONECT      F2     1 C32
CONECT      F3     1 C32
CONECT      F1     1 C32
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C13
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 N3
CONECT      H19    1 C27
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C28
CONECT      H28    1 O3
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N4
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C15
CONECT      H36    1 C19
CONECT      H37    1 C18
CONECT      H38    1 C17
END   
HET    1QU             81
HETSYN     1QU N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)ben
HETSYN   2 1QU zyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrol
HETSYN   3 1QU idinyl)-1,6-dihydro-3-pyridinecarboxamide
HETNAM     1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trif
HETNAM   2 1QU luoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrr
HETNAM   3 1QU olidin-1-yl)-1,6-dihydropyridine-3-carboxamide
FORMUL      1QU    C33 H37 F3 N4 O4

RESIDUE   1QV     19
CONECT      C01    3 C02  C06  F01
CONECT      C02    3 C01  C03  F02
CONECT      C03    3 C02  C04  F03
CONECT      C04    3 C03  C05  S02
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C01  C05  F04
CONECT      C07    3 N01  S01  S02
CONECT      F01    1 C01
CONECT      F02    1 C02
CONECT      F03    1 C03
CONECT      F04    1 C06
CONECT      N01    2 C05  C07
CONECT      N02    3 S01  H1   H2
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      S01    4 C07  N02  O01  O02
CONECT      S02    2 C04  C07
CONECT      H1     1 N02
CONECT      H2     1 N02
END   
HET    1QV             19
HETNAM     1QV 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
FORMUL      1QV    C7 H2 F4 N2 O2 S2

RESIDUE   1QW     49
CONECT      CH1    4 CH2  OH1  H1   H2
CONECT      CH2    4 CH1  CH3  OH2  H3
CONECT      CH3    4 CH2  OH3  H4   H5
CONECT      OH1    2 CH1  C1
CONECT      OH2    2 CH2  H6
CONECT      OH3    2 CH3  H7
CONECT      C1     3 OH1  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C4   H10  H11
CONECT      C4     4 C3   C5   H12  H29
CONECT      C5     4 C4   C6   H13  H30
CONECT      C6     4 C5   C7   H14  H25
CONECT      C7     4 C6   C8   H15  H26
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H27
CONECT      C11    4 C10  C12  H21  H28
CONECT      C12    4 C11  H22  H23  H24
CONECT      H1     1 CH1
CONECT      H2     1 CH1
CONECT      H3     1 CH2
CONECT      H4     1 CH3
CONECT      H5     1 CH3
CONECT      H6     1 OH2
CONECT      H7     1 OH3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C6
CONECT      H26    1 C7
CONECT      H27    1 C10
CONECT      H28    1 C11
CONECT      H29    1 C4
CONECT      H30    1 C5
END   
HET    1QW             49
HETSYN     1QW 1-Lauroyl-rac-glycerol
HETNAM     1QW (2R)-2,3-dihydroxypropyl dodecanoate
FORMUL      1QW    C15 H30 O4

RESIDUE   1QX     54
CONECT      C12    4 C11  H1   H2   H3
CONECT      C11    4 C12  C10  H4   H5
CONECT      C10    4 C11  C9   H6   H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     4 C9   C7   H10  H11
CONECT      C7     4 C8   C6   H12  H13
CONECT      C6     4 C7   C5   H14  H15
CONECT      C5     4 C6   C4   H16  H17
CONECT      C4     4 C5   C3   H18  H19
CONECT      C3     4 C4   C2   H20  H21
CONECT      C2     4 C3   C1   H22  H23
CONECT      C1     4 C2   O1   H24  H25
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   C1H  O3
CONECT      O2     1 P1
CONECT      C1H    4 P1   C2H  H27  H28
CONECT      C2H    4 C1H  C3H  H29  H30
CONECT      C3H    4 C2H  N1   H31  H32
CONECT      N1     2 C3H  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H27    1 C1H
CONECT      H28    1 C1H
CONECT      H29    1 C2H
CONECT      H30    1 C2H
CONECT      H31    1 C3H
CONECT      H32    1 C3H
CONECT      O3     2 P1   H26
xxCONECT      H26    1 O3
END   
HET    1QX             54
HETNAM     1QX dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
FORMUL      1QX    C15 H32 N3 O3 P1

RESIDUE   1QY     60
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C12  H4   H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  C10  H8   H9
CONECT      C10    4 C11  C9   H10  H11
CONECT      C9     4 C10  C8   H12  H13
CONECT      C8     4 C9   C7   H14  H15
CONECT      C7     4 C8   C6   H16  H17
CONECT      C6     4 C7   C5   H18  H19
CONECT      C5     4 C6   C4   H20  H21
CONECT      C4     4 C5   C3   H22  H23
CONECT      C3     4 C4   C2   H24  H25
CONECT      C2     4 C3   C1   H26  H27
CONECT      C1     4 C2   O1   H28  H29
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   C1H  O3
CONECT      O2     1 P1
CONECT      C1H    4 P1   C2H  H31  H32
CONECT      C2H    4 C1H  C3H  H33  H34
CONECT      C3H    4 C2H  N1   H35  H36
CONECT      N1     2 C3H  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H31    1 C1H
CONECT      H32    1 C1H
CONECT      H33    1 C2H
CONECT      H34    1 C2H
CONECT      H35    1 C3H
CONECT      H36    1 C3H
CONECT      O3     2 P1   H30
xxCONECT      H30    1 O3
END   
HET    1QY             60
HETNAM     1QY tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
FORMUL      1QY    C17 H36 N3 O3 P1

RESIDUE   1QZ     57
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAA  C4   H4   H5
CONECT      C4     3 CAQ  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAD  N1
CONECT      NAD    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAF
CONECT      CAF    2 C5   CAG
CONECT      CAG    2 CAF  CBF
CONECT      CBF    4 CAG  CAC  CAZ  H10
CONECT      CAC    4 CBF  H11  H12  H13
CONECT      CAZ    3 CBF  CAP  CAO
CONECT      CAP    3 CAZ  CAY  H14
CONECT      CAO    3 CAZ  CAX  H15
CONECT      CAX    3 CAO  OAU  CAN
CONECT      OAU    2 CAX  CAB
CONECT      CAN    3 CAX  CAY  H16
CONECT      CAY    3 CAP  CAN  CBC
CONECT      CBC    3 CAY  CBE  CAJ
CONECT      CBE    3 CBC  CAL  CBD
CONECT      CAL    3 CBE  CAI  H17
CONECT      CAI    3 CAL  NAR  H18
CONECT      NAR    2 CAI  CAM
CONECT      CAM    3 NAR  CBD  H19
CONECT      CBD    3 CBE  CAM  CAK
CONECT      CAK    3 CBD  CAH  H20
CONECT      CAH    3 CAK  CAJ  H21
CONECT      CAJ    3 CBC  CAH  H22
CONECT      CAB    4 OAU  H23  H24  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 NAD
CONECT      H7     1 NAD
CONECT      H8     1 NAE
CONECT      H9     1 NAE
CONECT      H10    1 CBF
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAP
CONECT      H15    1 CAO
CONECT      H16    1 CAN
CONECT      H17    1 CAL
CONECT      H18    1 CAI
CONECT      H19    1 CAM
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
END   
HET    1QZ             57
HETNAM     1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl
HETNAM   2 1QZ ]but-1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      1QZ    C26 H25 N5 O1

RESIDUE   1R0     54
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAP    4 CAA  C4   H4   H5
CONECT      C4     3 CAP  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAC  N1
CONECT      NAC    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAF
CONECT      CAF    2 C5   CAE
CONECT      CAE    2 CAF  CAQ
CONECT      CAQ    4 CAE  CAW  H10  H11
CONECT      CAW    3 CAQ  CAN  CAM
CONECT      CAN    3 CAW  CAZ  H12
CONECT      CAM    3 CAW  CAY  H13
CONECT      CAY    3 CAM  OAU  CAO
CONECT      OAU    2 CAY  CAB
CONECT      CAB    4 OAU  H14  H15  H16
CONECT      CAO    3 CAY  CAZ  H17
CONECT      CAZ    3 CAN  CAO  CBC
CONECT      CBC    3 CAZ  CBE  CAI
CONECT      CBE    3 CBC  CAK  CBD
CONECT      CAK    3 CBE  CAH  H18
CONECT      CAH    3 CAK  NAR  H19
CONECT      NAR    2 CAH  CAL
CONECT      CAL    3 NAR  CBD  H20
CONECT      CBD    3 CBE  CAL  CAJ
CONECT      CAJ    3 CBD  CAG  H21
CONECT      CAG    3 CAJ  CAI  H22
CONECT      CAI    3 CBC  CAG  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 NAC
CONECT      H7     1 NAC
CONECT      H8     1 NAD
CONECT      H9     1 NAD
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAO
CONECT      H18    1 CAK
CONECT      H19    1 CAH
CONECT      H20    1 CAL
CONECT      H21    1 CAJ
CONECT      H22    1 CAG
CONECT      H23    1 CAI
END   
HET    1R0             54
HETNAM     1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop
HETNAM   2 1R0 -1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      1R0    C25 H23 N5 O1

RESIDUE   1R1     66
CONECT      C16    4 C15  H1   H2   H3
CONECT      C15    4 C16  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C11    4 C12  C10  H12  H13
CONECT      C10    4 C11  C9   H14  H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C9   C7   H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     4 C7   C5   H22  H23
CONECT      C5     4 C6   C4   H24  H25
CONECT      C4     4 C5   C3   H26  H27
CONECT      C3     4 C4   C2   H28  H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C1     4 C2   O1   H32  H33
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   C1H  O3
CONECT      O2     1 P1
CONECT      C1H    4 P1   C2H  H35  H36
CONECT      C2H    4 C1H  C3H  H37  H38
CONECT      C3H    4 C2H  N1   H39  H40
CONECT      N1     2 C3H  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H35    1 C1H
CONECT      H36    1 C1H
CONECT      H37    1 C2H
CONECT      H38    1 C2H
CONECT      H39    1 C3H
CONECT      H40    1 C3H
CONECT      O3     2 P1   H34
xxCONECT      H34    1 O3
END   
HET    1R1             66
HETNAM     1R1 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
FORMUL      1R1    C19 H40 N3 O3 P1

RESIDUE   1R2     29
CONECT      OAA    1 CAN
CONECT      CAN    3 OAA  OAC  CAR
CONECT      OAC    2 CAN  H1
CONECT      CAR    3 CAN  CAK  CAJ
CONECT      CAK    3 CAR  CAQ  H2
CONECT      CAJ    3 CAR  CAO  H3
CONECT      CAO    3 CAJ  OAD  CAI
CONECT      OAD    2 CAO  H4
CONECT      CAI    3 CAO  CAQ  H5
CONECT      CAQ    3 CAK  CAI  OAM
CONECT      OAM    2 CAQ  CAP
CONECT      CAP    3 OAM  CAL  CAG
CONECT      CAL    3 CAP  CAS  H6
CONECT      CAS    3 CAL  NAT  CAH
CONECT      NAT    3 CAS  OAE  OAB
CONECT      OAE    1 NAT
CONECT      OAB    1 NAT
CONECT      CAH    3 CAS  CAF  H7
CONECT      CAF    3 CAH  CAG  H8
CONECT      CAG    3 CAP  CAF  H9
CONECT      H1     1 OAC
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 OAD
CONECT      H5     1 CAI
CONECT      H6     1 CAL
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 CAG
END   
HET    1R2             29
HETNAM     1R2 3-hydroxy-5-(3-nitrophenoxy)benzoic acid
FORMUL      1R2    C13 H9 N1 O6

RESIDUE   1R3     79
CONECT      P02    4 O01  O04  O05  O1
CONECT      O01    2 P02  H1
CONECT      O04    1 P02
CONECT      O05    2 P02  C06
CONECT      C06    4 O05  C09 H061 H062
CONECT      C09    4 C06  C10  C14  C18
CONECT      C10    4 C09 H101 H102 H103
CONECT      C14    4 C09 H141 H142 H143
CONECT      C18    4 C09  O20  C22 H181
CONECT      O20    2 C18 H201
CONECT      C22    3 C18  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C26 H241
CONECT      C26    4 N24  C29 H261 H262
CONECT      C29    4 C26  C32 H291 H292
CONECT      C32    3 C29  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C36 H341
CONECT      C36    4 N34  C39 H361 H362
CONECT      C39    4 C36  C42 H391 H392
CONECT      C42    4 C39  S45 H421 H422
CONECT      S45    4 C42  O46  O47  C48
CONECT      O46    2 S45 H461
CONECT      O47    2 S45 H471
CONECT      C48    4 S45  C51 H481 H482
CONECT      C51    4 C48  C54 H511 H512
CONECT      C54    4 C51  C57 H541 H542
CONECT      C57    4 C54  C60 H571 H572
CONECT      C60    4 C57  C63 H601 H602
CONECT      C63    4 C60  C66 H631 H632
CONECT      C66    4 C63  C69 H661 H662
CONECT      C69    4 C66  C72 H691 H692
CONECT      C72    4 C69 H721 H722 H723
xxCONECT      H1     1 O01
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H181    1 C18
CONECT     H201    1 O20
CONECT     H241    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 N34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H461    1 O46
CONECT     H471    1 O47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT      O1     2 P02  H2
xxCONECT      H2     1 O1
END   
HET    1R3             79
HETNAM     1R3 N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-
HETNAM   2 1R3 [(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-
HETNAM   3 1R3 beta-alaninamide
FORMUL      1R3    C21 H45 N2 O9 P1 S1

RESIDUE   1R4     54
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N28
CONECT      C03    4 C02  N04  C14 H031
CONECT      N04    3 C03  C05 H041
CONECT      C05    3 N04  C06  O13
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  C09  N01 H081
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H1
CONECT      O13    1 C05
CONECT      C14    4 C03  S15 H141 H142
CONECT      S15    2 C14  C16
CONECT      C16    4 S15  C17 H161 H162
CONECT      C17    3 C16  C18  O27
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  N22  C25
CONECT      N22    3 C21  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C18  C25 H261
CONECT      O27    1 C17
CONECT      N28    3 C02  C29 H281
CONECT      C29    4 N28  C30 H292 H291
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H2
CONECT      O32    1 C30
CONECT      N01    3 C08  H01 H011
CONECT     H031    1 C03
CONECT     H041    1 N04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT      H1     1 O11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 N28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H2     1 O31
CONECT      H01    1 N01
CONECT     H011    1 N01
END   
HET    1R4             54
HETSYN     1R4 S-(4-nitrophenacyl)glutathione
HETNAM     1R4 L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cys
HETNAM   2 1R4 teinylglycine
FORMUL      1R4    C18 H22 N4 O9 S1

RESIDUE   1R5     29
CONECT      F      1 C10
CONECT      C10    3 F    C9   C11
CONECT      C9     3 C10  C8   H1
CONECT      C8     3 C9   C7   H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C7   H4
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   C5   C13
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N    C3
CONECT      N      3 C4   C    H6
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C13    3 C6   C14  H7
CONECT      C14    3 C13  C3   H8
CONECT      C3     3 C4   C14  C2
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C    C2   O1
CONECT      O1     2 C1   H10
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C5
CONECT      H6     1 N
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C2
CONECT      H10    1 O1
END   
HET    1R5             29
HETNAM     1R5 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
FORMUL      1R5    C15 H10 F1 N1 O2

RESIDUE   1R6     82
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C19  O1
CONECT      C19    4 C1   C18  H7   H8
CONECT      O1     2 C1   C21
CONECT      C21    3 O1   C22  C20
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C26  C25
CONECT      C26    4 C24  C27  H11  H12
CONECT      C27    4 C26  H13  H14  H15
CONECT      C25    3 C24  C20  H16
CONECT      C20    3 C21  C25  C18
CONECT      C18    4 C19  C20  N2   H17
CONECT      N2     3 C18  C17  H18
CONECT      C17    4 N2   C16  H20  H21
CONECT      C16    4 C17  O2   C12  H22
CONECT      O2     2 C16  H23
CONECT      C12    4 C16  C11  N1   H24
CONECT      C11    4 C12  C9   H25  H26
CONECT      C9     3 C11  C10  C8
CONECT      C10    3 C9   C5   H27
CONECT      C8     3 C9   C7   H28
CONECT      C7     3 C8   C6   H29
CONECT      C6     3 C7   C5   H30
CONECT      C5     3 C10  C6   C13
CONECT      C13    4 C5   C14  H31  H32
CONECT      C14    4 C13  C15  H33  H34
CONECT      C15    4 C14  C34  H35  H36
CONECT      C34    4 C15  N3   H37  H38
CONECT      N3     3 C34  C33  C32
CONECT      C33    3 N3   C29  H39
CONECT      C32    3 N3   O4   C31
CONECT      O4     1 C32
CONECT      C31    3 C32  C30  H40
CONECT      C30    3 C31  C29  H41
CONECT      C29    3 C33  C30  C28
CONECT      C28    3 C29  O3   N1
CONECT      O3     1 C28
CONECT      N1     3 C12  C28  H42
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C25
CONECT      H17    1 C18
CONECT      H18    1 N2
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 O2
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C10
CONECT      H28    1 C8
CONECT      H29    1 C7
CONECT      H30    1 C6
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C33
CONECT      H40    1 C31
CONECT      H41    1 C30
CONECT      H42    1 N1
END   
HET    1R6             82
HETNAM     1R6 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chrome
HETNAM   2 1R6 ne-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-di
HETNAM   3 1R6 azatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pe
HETNAM   4 1R6 ntaene-14,18-dione
FORMUL      1R6    C34 H41 N3 O4

RESIDUE   1R7     64
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  N16  H5
CONECT      C17    3 N16  C18  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C28    4 C23  C27  H9   H10
CONECT      C1     3 C6   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   S20
CONECT      N8     3 C7   C9   H13
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C19
CONECT      C12    3 C13  N11  H14
CONECT      C14    3 C13  C15  H15
CONECT      N16    2 C15  C17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 N11  C18  H16
CONECT      S20    4 C3   O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    4 C24  C28  S20  H17
CONECT      C25    4 C24  N26  H18  H19
CONECT      N26    3 C25  C27  C29
CONECT      C27    4 C28  N26  H21  H22
CONECT      C29    4 N26  C30  C34  H23
CONECT      C30    4 C29  C31  H24  H25
CONECT      C31    4 C30  O32  H26  H27
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H28  H29
CONECT      C34    4 C29  C33  H30  H31
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 N8
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
END   
HET    1R7             64
HETNAM     1R7 N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfo
HETNAM   2 1R7 nyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
FORMUL      1R7    C25 H30 N4 O4 S1

RESIDUE   1R8     78
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C12  O13
CONECT      C12    4 C1   C11  H7   H8
CONECT      O13    2 C1   C15
CONECT      C15    3 O13  C16  C14
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C20  C19
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  H13  H14  H15
CONECT      C19    3 C18  C14  H16
CONECT      C14    3 C15  C19  C11
CONECT      C11    4 C12  C14  N10  H17
CONECT      N10    3 C11  C9   H18
CONECT      C9     4 N10  C6   H20  H21
CONECT      C6     4 C9   O8   C5   H22
CONECT      O8     2 C6   H23
CONECT      C5     4 C6   C22  N7   H24
CONECT      C22    4 C5   C23  H25  H26
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H27
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H29
CONECT      C26    3 C27  C25  H30
CONECT      C25    3 C24  C26  C29
CONECT      C29    4 C25  C30  H31  H32
CONECT      C30    4 C29  C33  H33  H34
CONECT      C33    4 C30  C34  H35  H36
CONECT      C34    4 C33  C35  H37  H38
CONECT      C35    4 C34  C36  H39  H40
CONECT      C36    4 C35  C31  H41  H42
CONECT      C31    3 C36  O32  N7
CONECT      O32    1 C31
CONECT      N7     3 C5   C31  H43
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C19
CONECT      H17    1 C11
CONECT      H18    1 N10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C6
CONECT      H23    1 O8
CONECT      H24    1 C5
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C27
CONECT      H30    1 C26
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 N7
END   
HET    1R8             78
HETNAM     1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene
HETNAM   2 1R8 -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy
HETNAM   3 1R8 clo[10.3.1]hexadeca-1(16),12,14-trien-5-one
FORMUL      1R8    C31 H42 N2 O3

RESIDUE   1R9     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N26
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   H4   H5   H6
CONECT      C8     3 C4   N9   O10
CONECT      N9     3 C8   C11  H7
CONECT      O10    1 C8
CONECT      C11    4 N9   C12  C13  H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C11  C12  H11  H12
CONECT      C14    3 C15  N26  O27
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  C20
CONECT      S19    2 C15  C18
CONECT      C20    3 C18  C21  C25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C20  C24  CL1
CONECT      N26    3 C2   C14  H18
CONECT      O27    1 C14
CONECT      CL1    1 C25
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 N26
END   
HET    1R9             46
HETNAM     1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl
HETNAM   2 1R9 phenyl]-1,3-thiazole-5-carboxamide
FORMUL      1R9    C21 H18 Cl1 N3 O2 S1

RESIDUE   1RA     53
CONECT      C1     3 C2   C6   C7
CONECT      N10    3 C11  C8   H1
CONECT      C11    4 N10  C12  C13  H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    4 C11  C12  H5   H6
CONECT      N14    3 C16  C2   H7
CONECT      C16    3 N14  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C21
CONECT      C19    3 C18  C23  H8
CONECT      C2     3 C1   N14  C3
CONECT      C20    3 C21  C22  H9
CONECT      C21    3 C18  C20  H10
CONECT      C22    3 C20  C23  C26
CONECT      C23    3 C19  C22  N24
CONECT      N24    3 C23  C25  C27
CONECT      C25    3 N24  C26  H11
CONECT      C26    3 C22  C25  H12
CONECT      C27    3 N24  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C3     3 C2   C4   H13
CONECT      C30    4 O29  C31  H14  H15
CONECT      C31    4 C30  H16  H17  H18
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C1   C5   H20
CONECT      C7     4 C1   H21  H22  H23
CONECT      C8     3 N10  C4   O9
CONECT      O9     1 C8
CONECT      H1     1 N10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N14
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C3
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C7
END   
HET    1RA             53
HETNAM     1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carba
HETNAM   2 1RA moyl}-1H-indole-1-carboxylate
FORMUL      1RA    C23 H23 N3 O4

RESIDUE   1RB     37
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H2
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C7A  C6   H7
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO23
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO22
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO23    1 O3'
CONECT      H2'    1 C2'
CONECT     HO22    1 O2'
CONECT      H1'    1 C1'
END   
HET    1RB             37
HETSYN     1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE
HETNAM     1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE
FORMUL      1RB    C12 H15 N2 O7 P1

RESIDUE   1RC     42
CONECT      N1     3 C7   C8   C9
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C3
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     4 N1   C5   C16  H8
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  O2
CONECT      C15    3 C10  C14  O1
CONECT      C17    4 N2   C18  H17 H17A
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C6   C2   H3
CONECT      C9     3 N1   C10  O3
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  CL1
CONECT      C14    3 C13  C15  H14
CONECT      O1     2 C15  HO1
CONECT      O2     2 C13  HO2
CONECT      CL1    1 C12
CONECT      O3     1 C9
CONECT      C16    3 C8   N2   O4
CONECT      N2     3 C17  C16  HN2
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O4     1 C16
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    1RC             42
HETSYN     1RC (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoli
HETSYN   2 1RC ne-1-carboxamide
HETNAM     1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl
HETNAM   2 1RC -2,3-dihydro-1H-isoindole-1-carboxamide
FORMUL      1RC    C18 H17 Cl1 N2 O4

RESIDUE   1RD     71
CONECT      O23    1 C22
CONECT      C22    3 O23  O24  N21
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26  H1   H2
CONECT      C26    3 C25  S30  C27
CONECT      S30    2 C26  C29
CONECT      C29    3 S30  N28  H3
CONECT      N28    2 C29  C27
CONECT      C27    3 C26  N28  H4
CONECT      N21    3 C22  C20  H5
CONECT      C20    4 N21  C19  H6   H7
CONECT      C19    4 C20  C18  H8   H9
CONECT      C18    4 C19  C17  H10  H11
CONECT      C17    4 C18  N16  H12  H13
CONECT      N16    3 C17  C14  H14
CONECT      C14    3 N16  O15  C13
CONECT      O15    1 C14
CONECT      C13    4 C14  C31  N12  H15
CONECT      C31    4 C13  C33  C32  H16
CONECT      C33    4 C31  H17  H18  H19
CONECT      C32    4 C31  H20  H21  H22
CONECT      N12    3 C13  C10  H23
CONECT      C10    3 N12  O11  N08
CONECT      O11    1 C10
CONECT      N08    3 C10  C09  C07
CONECT      C09    4 N08  H24  H25  H26
CONECT      C07    4 N08  C06  H27  H28
CONECT      C06    3 C07  N05  C34
CONECT      N05    2 C06  C04
CONECT      C34    3 C06  S35  H29
CONECT      S35    2 C34  C04
CONECT      C04    3 N05  S35  C02
CONECT      C02    4 C04  C03  C01  H30
CONECT      C03    4 C02  H31  H32  H33
CONECT      C01    4 C02  H34  H35  H36
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C29
CONECT      H4     1 C27
CONECT      H5     1 N21
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N16
CONECT      H15    1 C13
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 N12
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C09
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C34
CONECT      H30    1 C02
CONECT      H31    1 C03
CONECT      H32    1 C03
CONECT      H33    1 C03
CONECT      H34    1 C01
CONECT      H35    1 C01
CONECT      H36    1 C01
END   
HET    1RD             71
HETNAM     1RD N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 1RD arbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amin
HETNAM   3 1RD o}butyl)-L-valinamide
FORMUL      1RD    C23 H36 N6 O4 S2

RESIDUE   1RE     62
CONECT      CAC    4 CAY  H1   H2   H3
CONECT      CAY    4 CAC  CAB  CAF  H4
CONECT      CAB    4 CAY  H5   H6   H7
CONECT      CAF    4 CAY  CAJ  H8   H9
CONECT      CAJ    4 CAF  OAW  H10  H11
CONECT      OAW    2 CAJ  CBE
CONECT      CBA    3 CAH  CAI  NAT
CONECT      CAH    3 CBA  CAG  H12
CONECT      CAG    3 CAH  CAZ  H13
CONECT      CAZ    3 CAG  CBE  CAE
CONECT      CBE    3 OAW  CAZ  CAI
CONECT      CAI    3 CBA  CBE  H14
CONECT      CAE    2 CAZ  NAD
CONECT      NAD    1 CAE
CONECT      NAT    3 CBA  CBB  H15
CONECT      NAR    2 CBB  CBD
CONECT      CBB    3 NAT  NAR  NAQ
CONECT      NAQ    2 CBB  CBC
CONECT      CBC    3 NAQ  NAS  OAU
CONECT      NAS    2 CBC  CBD
CONECT      CBD    3 NAR  NAS  OAX
CONECT      OAU    2 CBC  CAA
CONECT      CAA    4 OAU  H16  H17  H18
CONECT      OAX    2 CBD  CAM
CONECT      CAM    4 OAX  CAP  H19  H20
CONECT      CAP    4 CAM  NBF  H21  H22
CONECT      NBF    3 CAP  CAO  CAN
CONECT      CAO    4 NBF  CAL  H24  H25
CONECT      CAL    4 CAO  OAV  H26  H27
CONECT      OAV    2 CAL  CAK
CONECT      CAK    4 OAV  CAN  H28  H29
CONECT      CAN    4 NBF  CAK  H30  H31
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAY
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 CAI
CONECT      H15    1 NAT
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H28    1 CAK
CONECT      H29    1 CAK
CONECT      H30    1 CAN
CONECT      H31    1 CAN
END   
HET    1RE             62
HETNAM     1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazi
HETNAM   2 1RE n-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
FORMUL      1RE    C22 H30 N6 O4

RESIDUE   1RF     25
CONECT      C1     4 C2   O1   H1   H2
CONECT      C2     4 C1   O8   H3   H4
CONECT      C3     4 C4   O8   H5   H6
CONECT      C4     4 C3   O9   H7   H8
CONECT      O9     2 C4   H9
CONECT      O8     2 C2   C3
CONECT      O1     2 C1   V2
CONECT      O3     2 V2   H10
CONECT      O4     2 V2   H11
CONECT      O7     2 V2   H12
CONECT      O6     2 V2   H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 O9
CONECT      H10    1 O3
CONECT      H11    1 O4
CONECT      H12    1 O7
CONECT      H13    1 O6
END   
HET    1RF             25
HETNAM     1RF vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1
HETNAM   2 1RF :4:1)
FORMUL      1RF    C4 H13 O7 V1

RESIDUE   1RG     60
CONECT      C      3 O    CA   NAX
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   SAK  HG
CONECT      CAA    3 CAB  OAC  HAA
CONECT      CAB    4 CAA  CAD  CAE  HAB
CONECT      OAC    1 CAA
CONECT      CAD    4 CAB  CAH  NAJ  HAD
CONECT      CAE    4 CAB  CAF  OAG  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAE HOAG
CONECT      CAH    4 CAD  CAI  CAS  HAH
CONECT      CAI    3 CAH  SAK  CAL
CONECT      NAJ    3 CAD  CAL HNAJ
CONECT      SAK    2 CG   CAI
CONECT      CAL    3 CAI  NAJ  CAM
CONECT      CAM    3 CAL  OAT  OAU
CONECT      CAS    4 CAH  HAS HASA HASB
CONECT      OAT    1 CAM
CONECT      OAU    2 CAM HOAU
CONECT      NAX    3 C    CAY HNAX
CONECT      CAY    3 NAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAY  CBC  HBD
CONECT      CBE    3 CBA  OBF  OBG
CONECT      OBF    2 CBE HOBF
CONECT      OBG    1 CBE
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT     HNAJ    1 NAJ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT     HNAX    1 NAX
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT     HOAU    1 OAU
CONECT     HOBF    1 OBF
END   
HET    1RG             60
HETSYN     1RG ERTAPENEM, bound form PRE-ISOMERIZED
HETNAM     1RG (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrro
HETNAM   2 1RG lidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy
HETNAM   3 1RG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
FORMUL      1RG    C22 H27 N3 O7 S1

RESIDUE   1RH     74
CONECT      C28    4 O27  H1   H2   H3
CONECT      O27    2 C28  C26
CONECT      C26    3 O27  C25  C21
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C24  C37  C22
CONECT      C37    3 C23  C38  H6
CONECT      C38    3 C37  C39  H7
CONECT      C39    3 C38  C40  H8
CONECT      C40    3 C39  C22  H9
CONECT      C22    3 C23  C40  C21
CONECT      C21    3 C26  C22  C20
CONECT      C20    4 C21  N11  H10  H11
CONECT      N11    3 C20  C9   C12
CONECT      C9     3 N11  O10  C7
CONECT      O10    1 C9
CONECT      C7     4 C9   C15  N6   H12
CONECT      C15    4 C7   N14  H13  H14
CONECT      N6     3 C7   C5   H15
CONECT      C5     3 N6   O8   C3
CONECT      O8     1 C5
CONECT      C3     4 C5   C4   N2   H16
CONECT      C4     4 C3   H17  H18  H19
CONECT      N2     3 C3   C1   H20
CONECT      C1     4 N2   H22  H23  H24
CONECT      C12    3 N11  C16  C13
CONECT      C16    3 C12  C18  H25
CONECT      C18    3 C16  C17  H26
CONECT      C17    3 C18  C19  H27
CONECT      C19    3 C17  C13  H28
CONECT      C13    3 C12  C19  N14
CONECT      N14    3 C15  C13  C29
CONECT      C29    3 N14  O30  C31
CONECT      O30    1 C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  N41  C35
CONECT      N41    3 C34  H31  H32
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C31  C35  H34
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C37
CONECT      H7     1 C38
CONECT      H8     1 C39
CONECT      H9     1 C40
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C7
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N6
CONECT      H16    1 C3
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 N2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C17
CONECT      H28    1 C19
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 N41
CONECT      H32    1 N41
CONECT      H33    1 C35
CONECT      H34    1 C36
END   
HET    1RH             74
HETNAM     1RH N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl
HETNAM   2 1RH )methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-
HETNAM   3 1RH 3-yl}-N~2~-methyl-L-alaninamide
FORMUL      1RH    C32 H33 N5 O4

RESIDUE   1RI     46
CONECT      N1     3 C1   N2   H1
CONECT      N3     2 C20  C19
CONECT      C4     3 C11  C3   O2
CONECT      C5     3 C6   C10  O2
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C5   C9   H5
CONECT      C13    3 C12  C2   H6
CONECT      C15    3 C14  C16  O3
CONECT      C17    3 C16  C18  H7
CONECT      C20    3 N3   C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  N4   H10
CONECT      C1     3 N1   C2   O1
CONECT      C11    3 C4   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C15  N2   H13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  O3   S1
CONECT      C19    3 N3   N4   S1
CONECT      C2     3 C13  C1   C3
CONECT      C3     3 C4   C2   H15
CONECT      C9     3 C8   C10  H16
CONECT      N2     2 N1   C14
CONECT      N4     2 C22  C19
CONECT      O1     1 C1
CONECT      O2     2 C4   C5
CONECT      O3     2 C15  C18
CONECT      S1     2 C18  C19
CONECT      H1     1 N1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C3
CONECT      H16    1 C9
END   
HET    1RI             46
HETNAM     1RI 3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2
HETNAM   2 1RI -yl)methylideneamino]benzamide
FORMUL      1RI    C22 H16 N4 O3 S1

RESIDUE   1RJ     43
CONECT      C1     3 C2   C21  C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F25
CONECT      C7     3 C8   C13  N12
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   N10  N20
CONECT      C11    3 N10  N12  H2
CONECT      C13    3 C7   C14  C17
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C8   C15  H5
CONECT      C21    4 C1   C22  N20  H6
CONECT      C22    4 C21  N23  H7   H8
CONECT      N23    3 C22  C24  H9
CONECT      C24    4 N23  H11  H12  H13
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      N10    2 C9   C11
CONECT      N12    2 C7   C11
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  H17  H18
CONECT      N20    3 C9   C21  H19
CONECT      F25    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 N23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 N19
CONECT      H18    1 N19
CONECT      H19    1 N20
END   
HET    1RJ             43
HETNAM     1RJ 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}
HETNAM   2 1RJ quinazoline-8-carboxamide
FORMUL      1RJ    C18 H18 F N5 O

RESIDUE   1RK     73
CONECT      C29    4 O28  H1   H2   H3
CONECT      O28    2 C29  C27
CONECT      C27    3 O28  C30  C15
CONECT      C30    3 C27  C31  H4
CONECT      C31    3 C30  C32  H5
CONECT      C32    3 C31  C34  C33
CONECT      C34    3 C32  C35  H6
CONECT      C35    3 C34  C38  C36
CONECT      C38    3 C35  O40  O39
CONECT      O40    1 C38
CONECT      O39    2 C38  H7
CONECT      C36    3 C35  C37  H8
CONECT      C37    3 C36  C33  H9
CONECT      C33    3 C32  C37  C15
CONECT      C15    3 C27  C33  C14
CONECT      C14    4 C15  N13  H10  H11
CONECT      N13    3 C14  C16  C12
CONECT      C16    3 N13  O17  C7
CONECT      O17    1 C16
CONECT      C12    3 N13  C21  C11
CONECT      C21    3 C12  C19  H12
CONECT      C19    3 C21  C20  H13
CONECT      C20    3 C19  C18  H14
CONECT      C18    3 C20  C11  H15
CONECT      C11    3 C12  C18  O10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C22  C26  C7
CONECT      C22    4 C9   C23  H16  H17
CONECT      C23    4 C22  O24  H18  H19
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  H20  H21
CONECT      C26    4 C9   C25  H22  H23
CONECT      C7     4 C16  C9   N6   H24
CONECT      N6     3 C7   C5   H25
CONECT      C5     3 N6   O8   C3
CONECT      O8     1 C5
CONECT      C3     4 C5   C4   N1   H26
CONECT      C4     4 C3   H27  H28  H29
CONECT      N1     3 C3   C2   H30
CONECT      C2     4 N1   H32  H33  H34
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C34
CONECT      H7     1 O39
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C21
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C18
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C7
CONECT      H25    1 N6
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 N1
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 C2
END   
HET    1RK             73
HETNAM     1RK 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2
HETNAM   2 1RK ',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4
HETNAM   3 1RK '-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
FORMUL      1RK    C30 H33 N3 O7

RESIDUE   1RL    126
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   O01
CONECT      C4     3 C3   C10  N3
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H143 H141 H142
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    4 C19  C21  C31 H201
CONECT      C21    4 C20  C22  O10 H211
CONECT      C22    4 C21  C23  C32 H221
CONECT      C23    4 C22  C24  O9  H231
CONECT      C24    4 C23  C25  C33 H241
CONECT      C25    4 C24  C26  O7  H251
CONECT      C26    4 C25  C27  C34 H261
CONECT      C27    4 C26  C28  O6  H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  O5  H291
CONECT      C30    4 C16 H302 H303 H301
CONECT      C31    4 C20 H313 H312 H311
CONECT      C32    4 C22 H323 H321 H322
CONECT      C33    4 C24 H331 H333 H332
CONECT      C34    4 C26 H341 H343 H342
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H362 H361 H363
CONECT      C37    4 O6  H373 H371 H372
CONECT      N1     3 C2   C15  H11
CONECT      O01    2 C3   C01
CONECT      C01    3 O01  C02  C03
CONECT      C02    3 C01  N3   C06
CONECT      N3     2 C4   C02
CONECT      O1     1 C1
CONECT      O2     2 C8   H21
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  H91
CONECT      O10    2 C21 H101
CONECT      O11    1 C15
CONECT      C03    3 C01  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C02  C05  O
CONECT      O      2 C06  C07
CONECT      C07    4 O    C08 H072 H071
CONECT      C08    4 C07  N   H081 H082
CONECT      N      3 C08  C09  C39
CONECT      C09    4 N    C38 H092 H091
CONECT      C38    4 C09 H382 H383 H381
CONECT      C39    4 N    C   H391 H392
CONECT      C      4 C39  HC2  HC1  HC3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H323    1 C32
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H343    1 C34
CONECT     H342    1 C34
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H363    1 C36
CONECT     H373    1 C37
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H11    1 N1
CONECT      H21    1 O2
CONECT      H91    1 O9
CONECT     H101    1 O10
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HC2    1 C
CONECT      HC1    1 C
CONECT      HC3    1 C
END   
HET    1RL            126
HETNAM     1RL Benzoxazinorifamycin-2b
FORMUL      1RL    C49 H61 N3 O13

RESIDUE   1RM    145
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   O01
CONECT      C4     3 C3   C10  N3
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12  H01  H02  H03
CONECT      C14    4 C7   H06  H04  H05
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H07
CONECT      C18    3 C17  C19  H08
CONECT      C19    3 C18  C20  H09
CONECT      C20    4 C19  C21  C31  H10
CONECT      C21    4 C20  C22  O10  H11
CONECT      C22    4 C21  C23  C32  H12
CONECT      C23    4 C22  C24  O9   H13
CONECT      C24    4 C23  C25  C33  H14
CONECT      C25    4 C24  C26  O7   H15
CONECT      C26    4 C25  C27  C34  H16
CONECT      C27    4 C26  C28  O6   H17
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  O5   H19
CONECT      C30    4 C16  H20  H22  H21
CONECT      C31    4 C20  H23  H24  H25
CONECT      C32    4 C22  H28  H27  H26
CONECT      C33    4 C24  H29  H30  H31
CONECT      C34    4 C26  H34  H32  H33
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35  H36  H35  H37
CONECT      C37    4 O6   H40  H39  H38
CONECT      N1     3 C2   C15  H41
CONECT      O01    2 C3   C01
CONECT      C01    3 O01  C02  C03
CONECT      C02    3 C01  N3   C06
CONECT      N3     2 C4   C02
CONECT      O1     1 C1
CONECT      O2     2 C8   H42
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  H43
CONECT      O10    2 C21  H44
CONECT      O11    1 C15
CONECT      C03    3 C01  C04  H45
CONECT      C04    3 C03  C05  H46
CONECT      C05    3 C04  C06  H64
CONECT      C06    3 C02  C05  O
CONECT      O      2 C06  C07
CONECT      C07    4 O    C08  H53  H54
CONECT      C08    4 C07  C09  H48  H47
CONECT      C09    4 C08  C38  H50  H49
CONECT      C38    4 C09  N02  H52  H51
CONECT      N01    3 C39  C41  C44
CONECT      C39    4 N01  C40  H3   H56
CONECT      C40    4 C39  N    H57  H55
CONECT      C41    4 N01  C42  H59  H58
CONECT      C42    4 C41  N02  H61  H60
CONECT      N02    3 C38  C42  C43
CONECT      C43    4 N02  C44  H63  H62
CONECT      C44    4 N01  C43  H2   H1
CONECT      N03    2 C45  C
CONECT      C45    3 N03  C46  H65
CONECT      C46    3 C45  N    H66
CONECT      N      3 C40  C46  C
CONECT      C      3 N03  N    H
CONECT      H01    1 C13
CONECT      H02    1 C13
CONECT      H03    1 C13
CONECT      H06    1 C14
CONECT      H04    1 C14
CONECT      H05    1 C14
CONECT      H07    1 C17
CONECT      H08    1 C18
CONECT      H09    1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H22    1 C30
CONECT      H21    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H28    1 C32
CONECT      H27    1 C32
CONECT      H26    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H34    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H36    1 C36
CONECT      H35    1 C36
CONECT      H37    1 C36
CONECT      H40    1 C37
CONECT      H39    1 C37
CONECT      H38    1 C37
CONECT      H41    1 N1
CONECT      H42    1 O2
CONECT      H43    1 O9
CONECT      H44    1 O10
CONECT      H45    1 C03
CONECT      H46    1 C04
CONECT      H64    1 C05
CONECT      H53    1 C07
CONECT      H54    1 C07
CONECT      H48    1 C08
CONECT      H47    1 C08
CONECT      H50    1 C09
CONECT      H49    1 C09
CONECT      H52    1 C38
CONECT      H51    1 C38
CONECT      H3     1 C39
CONECT      H56    1 C39
CONECT      H57    1 C40
CONECT      H55    1 C40
CONECT      H59    1 C41
CONECT      H58    1 C41
CONECT      H61    1 C42
CONECT      H60    1 C42
CONECT      H63    1 C43
CONECT      H62    1 C43
CONECT      H2     1 C44
CONECT      H1     1 C44
CONECT      H65    1 C45
CONECT      H66    1 C46
CONECT      H      1 C
END   
HET    1RM            145
HETNAM     1RM Benzoxazinorifamycin-2c
FORMUL      1RM    C56 H70 N6 O13

RESIDUE   1RN     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   H16
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C3
CONECT      C6     3 N1   C5   H1
CONECT      C1'    4 N1   C2'  O4'  H2
CONECT      O2'    2 C2'  H3
CONECT      C2'    4 C1'  O2'  C3'  H4
CONECT      O3'    2 C3'  H5
CONECT      C3'    4 C2'  O3'  C4'  H6
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    2 P    H10
CONECT      OP2    1 P
CONECT      C3     3 C5   N2   H12
CONECT      N2     2 C3   C7
CONECT      C7     4 N2   C1   H13  H14
CONECT      C1     3 C7   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H15
CONECT      H1     1 C6
CONECT      H2     1 C1'
CONECT      H3     1 O2'
CONECT      H4     1 C2'
CONECT      H5     1 O3'
CONECT      H6     1 C3'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
xxCONECT      H10    1 OP1
CONECT      H12    1 C3
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 O1
CONECT      H16    1 N3
CONECT      OP3    2 P    H18
xxCONECT      H18    1 OP3
END   
HET    1RN             43
HETNAM     1RN (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)
HETNAM   2 1RN -2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}
HETNAM   3 1RN glycine
FORMUL      1RN    C12 H16 N3 O10 P1 S1

RESIDUE   1RO     37
CONECT      O1     1 C13
CONECT      C13    3 O1   N2   C12
CONECT      N2     2 C13  C15
CONECT      C15    3 N2   N3   S1
CONECT      N3     3 C15  C18  H1
CONECT      C18    4 N3   C19  H2   H3
CONECT      C19    3 C18  C23  S2
CONECT      C23    3 C19  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C22  S2   H6
CONECT      S2     2 C19  C21
CONECT      S1     2 C15  C12
CONECT      C12    3 C13  S1   C11
CONECT      C11    3 C12  C1   H7
CONECT      C1     3 C11  C6   C2
CONECT      C6     3 C1   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   N1   C3
CONECT      N1     2 C4   C9
CONECT      C9     3 N1   C8   H10
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C8   C3   H12
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C1   C3   H13
CONECT      H1     1 N3
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C11
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C2
END   
HET    1RO             37
HETNAM     1RO (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth
HETNAM   2 1RO yl)amino]-1,3-thiazol-4(5H)-one
FORMUL      1RO    C18 H13 N3 O1 S2

RESIDUE   1RP     37
CONECT      OAG    2 PAX  H1
CONECT      PAX    4 OAG  OAH  OAC  O5'
CONECT      OAH    2 PAX  H2
CONECT      OAC    1 PAX
CONECT      O5'    2 PAX  C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  NAW  H10
CONECT      NAW    3 C1'  CAQ  CAJ
CONECT      CAQ    3 NAW  OAD  CAR
CONECT      OAD    1 CAQ
CONECT      CAJ    3 NAW  CAP  H11
CONECT      CAP    3 CAJ  FAI  NAL
CONECT      FAI    1 CAP
CONECT      NAL    2 CAP  CAR
CONECT      CAR    3 CAQ  NAL  CAO
CONECT      CAO    3 CAR  OAB  NAA
CONECT      OAB    1 CAO
CONECT      NAA    3 CAO  H14  H15
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAH
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 CAJ
CONECT      H14    1 NAA
CONECT      H15    1 NAA
END   
HET    1RP             37
HETNAM     1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3
HETNAM   2 1RP ,4-dihydropyrazine-2-carboxamide
FORMUL      1RP    C10 H13 F1 N3 O9 P1

RESIDUE   1RQ     66
CONECT      C4     3 C5   N3   NBL
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAQ    4 CAR  CBJ  H3   H4
CONECT      CAR    4 CAQ  CBJ  H5   H6
CONECT      CBJ    4 CAQ  CAR  CAY  H7
CONECT      CAY    3 CBJ  OAA  NBK
CONECT      OAA    1 CAY
CONECT      NBK    3 CAY  CAT  CAS
CONECT      CAT    4 NBK  CBI  H8   H9
CONECT      CAS    4 NBK  CAO  H10  H11
CONECT      CAO    4 CAS  CAP  H12  H13
CONECT      CAP    4 CAO  CBI  H14  H15
CONECT      CBI    4 CAT  CAP  NAX  H16
CONECT      NAX    3 CBI  C2   H17
CONECT      C2     3 N1   N3   NAX
CONECT      NBL    3 C4   CBH  CBD
CONECT      CBH    3 NBL  CAN  CBG
CONECT      CAN    3 CBH  CAZ  H18
CONECT      CAZ    3 CAN  OAB  CAG
CONECT      OAB    2 CAZ  H19
CONECT      CAG    3 CAZ  CAL  H20
CONECT      CAL    3 CAG  CBG  H21
CONECT      CBG    3 CBH  CAL  NAW
CONECT      NAW    2 CBG  CBD
CONECT      CBD    3 NBL  NAW  CBA
CONECT      CBA    3 CBD  CAM  CAH
CONECT      CAM    3 CBA  CBF  H22
CONECT      CBF    3 CAM  CAJ  CBE
CONECT      CAJ    3 CBF  CAD  H23
CONECT      CAD    3 CAJ  CAC  H24
CONECT      CAC    3 CAD  CAI  H25
CONECT      CAI    3 CAC  CBE  H26
CONECT      CBE    3 CBF  CAI  CAK
CONECT      CAK    3 CBE  CAH  H27
CONECT      CAH    3 CBA  CAK  H28
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CBJ
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CBI
CONECT      H17    1 NAX
CONECT      H18    1 CAN
CONECT      H19    1 OAB
CONECT      H20    1 CAG
CONECT      H21    1 CAL
CONECT      H22    1 CAM
CONECT      H23    1 CAJ
CONECT      H24    1 CAD
CONECT      H25    1 CAC
CONECT      H26    1 CAI
CONECT      H27    1 CAK
CONECT      H28    1 CAH
END   
HET    1RQ             66
HETNAM     1RQ cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1
HETNAM   2 1RQ H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl
HETNAM   3 1RQ ]methanone
FORMUL      1RQ    C30 H28 N6 O2

RESIDUE   1RR     97
CONECT      C24    3 N30  O31  N21
CONECT      N30    3 C24  C35  H27
CONECT      O31    1 C24
CONECT      C35    4 N30  C40  C41  C42
CONECT      C40    4 C35  H31  H32  H33
CONECT      C41    4 C35  H34  H35  H36
CONECT      C42    4 C35  H37  H38  H39
CONECT      N21    3 C24  C18  H19
CONECT      C18    4 N21  C22  C16  H18
CONECT      C22    4 C18  C25  C26  C27
CONECT      C25    4 C22  H20  H21  H22
CONECT      C26    4 C22  H7   H8   H9
CONECT      C27    4 C22  H23  H24  H25
CONECT      C16    3 C18  O19  N13
CONECT      O19    1 C16
CONECT      C7     3 C11  O12  N4
CONECT      C15    4 C17  N13  H4   H5
CONECT      C17    4 C15  C14  O20  H6
CONECT      C28    3 C23  C32  C33
CONECT      C11    4 C7   N13  C14  H15
CONECT      O12    1 C7
CONECT      N13    3 C16  C15  C11
CONECT      C14    4 C17  C11  H16  H17
CONECT      O20    2 C17  C23
CONECT      C23    3 C28  O20  C29
CONECT      C29    3 C23  C34  H26
CONECT      C32    3 C28  N36  C37
CONECT      C33    3 C28  C38  H28
CONECT      C34    3 C29  N36  C39
CONECT      N36    2 C32  C34
CONECT      C37    3 C32  C43  H29
CONECT      C38    3 C33  C43  H30
CONECT      C39    3 C34  C44  C45
CONECT      C43    3 C37  C38  O46
CONECT      C44    3 C39  C47  H40
CONECT      C45    3 C39  C48  H41
CONECT      O46    2 C43  C49
CONECT      C47    3 C44  C50  H42
CONECT      C48    3 C45  C50  H43
CONECT      C49    4 O46  H44  H45  H46
CONECT      C50    3 C47  C48  H47
CONECT      N4     3 C7   C1   H13
CONECT      C1     4 N4   C2   C3   C5
CONECT      C2     4 C1   C3   C6   H10
CONECT      C3     4 C1   C2   H11  H12
CONECT      C6     3 C2   C10  H1
CONECT      C10    3 C6   H2   H3
CONECT      C5     3 C1   O8   O9
CONECT      O8     1 C5
CONECT      O9     2 C5   H14
CONECT      H27    1 N30
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 C41
CONECT      H36    1 C41
CONECT      H37    1 C42
CONECT      H38    1 C42
CONECT      H39    1 C42
CONECT      H19    1 N21
CONECT      H18    1 C18
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H26    1 C29
CONECT      H28    1 C33
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H40    1 C44
CONECT      H41    1 C45
CONECT      H42    1 C47
CONECT      H43    1 C48
CONECT      H44    1 C49
CONECT      H45    1 C49
CONECT      H46    1 C49
CONECT      H47    1 C50
CONECT      H13    1 N4
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H14    1 O9
END   
HET    1RR             97
HETNAM     1RR N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S
HETNAM   2 1RR )-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-pheny
HETNAM   3 1RR lquinolin-4-yl)oxy]-L-prolinamide
FORMUL      1RR    C38 H47 N5 O7

RESIDUE   1RS     33
CONECT      C2     3 N3   N10  H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H2
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N19
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C12  C16  H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  N14  H7   H8
CONECT      N14    3 C13  C15  H9
CONECT      C15    4 N14  C16  H11  H12
CONECT      C16    4 C11  C15  H13  H14
CONECT      C17    3 C8   C18  H15
CONECT      C18    3 C17  N19  H16
CONECT      N19    3 C7   C18  H3
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H3     1 N19
END   
HET    1RS             33
HETNAM     1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3
HETNAM   2 1RS -b]pyridine
FORMUL      1RS    C13 H15 N5

RESIDUE   1RT     16
CONECT      N1     3 C2   C6   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H4
CONECT      C21    3 C5   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H5
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H4     1 C6
CONECT      H5     1 O23
CONECT      H6     1 N1
END   
HET    1RT             16
HETNAM     1RT 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
FORMUL      1RT    C5 H5 N3 O3

RESIDUE   1RU     55
CONECT      F12    1 C5
CONECT      C5     3 F12  C6   C3
CONECT      C6     3 C5   C4   H1
CONECT      C4     3 C6   C2   H2
CONECT      C2     3 C4   CL2  C1
CONECT      CL2    1 C2
CONECT      C3     3 C5   CL1  C1
CONECT      CL1    1 C3
CONECT      C1     3 C2   C3   C7
CONECT      C7     4 C1   C8   O9   H3
CONECT      C8     4 C7   H4   H5   H6
CONECT      O9     2 C7   C13
CONECT      C13    3 O9   C18  C14
CONECT      C18    3 C13  O19  C17
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  H7
CONECT      C21    3 C20  C17  C23
CONECT      C17    3 C18  C21  C16
CONECT      C16    3 C17  N15  H8
CONECT      N15    2 C16  C14
CONECT      C14    3 C13  N15  N22
CONECT      N22    3 C14  H9   H10
CONECT      C23    3 C21  C27  C24
CONECT      C27    3 C23  N26  H11
CONECT      N26    3 C27  N25  C28
CONECT      N25    2 N26  C24
CONECT      C24    3 C23  N25  H12
CONECT      C28    4 N26  C33  C29  H13
CONECT      C33    4 C28  C32  H14  H15
CONECT      C32    4 C33  N31  H16  H17
CONECT      N31    3 C32  C30  H18
CONECT      C30    4 N31  C29  H20  H21
CONECT      C29    4 C28  C30  H22  H23
CONECT      H1     1 C6
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C20
CONECT      H8     1 C16
CONECT      H9     1 N22
CONECT      H10    1 N22
CONECT      H11    1 C27
CONECT      H12    1 C24
CONECT      H13    1 C28
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 N31
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    1RU             55
HETNAM     1RU 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(pi
HETNAM   2 1RU peridin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amin
HETNAM   3 1RU e
FORMUL      1RU    C23 H22 Cl2 F1 N5 O2

RESIDUE   1RV     27
CONECT      N01    3 C01  H1   H2
CONECT      C01    3 N01  O01  C02
CONECT      O01    1 C01
CONECT      C02    3 C01  C05  C03
CONECT      C05    3 C02  N02  S02
CONECT      N02    3 C05  C06  H3
CONECT      C06    3 N02  O02  C07
CONECT      O02    1 C06
CONECT      C07    4 C06  S01  H4   H5
CONECT      S01    2 C07  C08
CONECT      C08    3 S01  N03  N05
CONECT      N03    3 C08  N04  H6
CONECT      N04    2 N03  C09
CONECT      C09    3 N04  N05  H7
CONECT      N05    2 C08  C09
CONECT      S02    2 C05  C04
CONECT      C04    3 S02  C03  H8
CONECT      C03    3 C02  C04  H9
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N02
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 N03
CONECT      H7     1 C09
CONECT      H8     1 C04
CONECT      H9     1 C03
END   
HET    1RV             27
HETNAM     1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophe
HETNAM   2 1RV ne-3-carboxamide
FORMUL      1RV    C9 H9 N5 O2 S2

RESIDUE   1RY     41
CONECT      OAC    2 PAZ  H1
CONECT      PAZ    4 OAC  OAF  OAG  OAQ
CONECT      OAF    2 PAZ  H2
CONECT      OAG    1 PAZ
CONECT      OAQ    2 PAZ  PBB
CONECT      PBB    4 OAQ  OAI  OAE  OAR
CONECT      OAI    2 PBB  H3
CONECT      OAE    1 PBB
CONECT      OAR    2 PBB  PBA
CONECT      PBA    4 OAR  OAH  OAD  OAO
CONECT      OAH    1 PBA
CONECT      OAD    2 PBA  H4
CONECT      OAO    2 PBA  CAL
CONECT      CAL    4 OAO  CAW  H5   H6
CONECT      CAW    4 CAL  OAP  SAS  H7
CONECT      OAP    2 CAW  CAX
CONECT      SAS    2 CAW  CAM
CONECT      CAM    4 SAS  CAX  H8   H9
CONECT      CAX    4 OAP  CAM  NAY  H10
CONECT      NAY    3 CAX  CAK  CAV
CONECT      CAK    3 NAY  CAU  H11
CONECT      CAU    3 CAK  FAJ  CAT
CONECT      FAJ    1 CAU
CONECT      CAV    3 NAY  OAB  NAN
CONECT      OAB    1 CAV
CONECT      NAN    2 CAV  CAT
CONECT      CAT    3 CAU  NAN  NAA
CONECT      NAA    3 CAT  H12  H13
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAF
xxCONECT      H3     1 OAI
xxCONECT      H4     1 OAD
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAW
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAX
CONECT      H11    1 CAK
CONECT      H12    1 NAA
CONECT      H13    1 NAA
END   
HET    1RY             41
HETNAM     1RY [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrim
HETNAM   2 1RY idin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phospho
HETNAM   3 1RY ryl] phosphono hydrogen phosphate
FORMUL      1RY    C8 H13 F1 N3 O12 P3 S1

RESIDUE   1RZ     41
CONECT      O3G    2 PG   H1
CONECT      PG     4 O3G  O1G  O3B  O2C
CONECT      O1G    1 PG
CONECT      PB     4 O2B  O1B  O3A  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  S3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      S3'    2 C4'  C2'
CONECT      C2'    4 S3'  C1'  H7   H8
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H10  H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 N1   C5   H13
CONECT      O3B    2 PG   PB
CONECT      O2C    2 PG   H14
xxCONECT      H1     1 O3G
xxCONECT      H2     1 O1B
xxCONECT      H3     1 O2A
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N4
CONECT      H11    1 N4
CONECT      H12    1 C5
CONECT      H13    1 C6
xxCONECT      H14    1 O2C
END   
HET    1RZ             41
HETSYN     1RZ Lamivudine-5'-triphosphate; 3TC Triphosphate; [[(2R,5S)
HETSYN   2 1RZ -5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathi
HETSYN   3 1RZ olan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrog
HETSYN   4 1RZ en phosphate
HETNAM     1RZ Lamivudine Triphosphate
FORMUL      1RZ    C8 H14 N3 O12 P3 S1

RESIDUE   1S0     44
CONECT      OAE    2 CAT  H1
CONECT      OAG    2 PAA  PAB
CONECT      OAH    1 CAZ
CONECT      OAJ    2 PAA  H2
CONECT      OAK    2 PAB  PAC
CONECT      OAL    2 PAB  H3
CONECT      OAO    1 PAC
CONECT      OAI    1 PAA
CONECT      PAA    4 OAG  OAJ  OAI  OAF
CONECT      PAB    4 OAG  OAK  OAL  OAM
CONECT      OAM    1 PAB
CONECT      PAC    4 OAK  OAO  OAP  OAN
CONECT      OAP    2 PAC  H4
CONECT      OAN    2 PAC  H5
CONECT      OAF    2 PAA  CAX
CONECT      CAX    4 OAF  CAU  H6   H7
CONECT      CAU    4 CAX  CAT  OAD  H8
CONECT      CAT    4 OAE  CAU  CAV  H9
CONECT      CAV    4 CAT  CAW  H10  H11
CONECT      CAW    4 CAV  OAD  NAQ  H12
CONECT      OAD    2 CAU  CAW
CONECT      NAQ    3 CAW  CAY  CAZ
CONECT      CAY    3 NAQ  CBA  H13
CONECT      CBA    3 CAY  CBB  H14
CONECT      CBB    3 CBA  NAS  NAR
CONECT      NAS    3 CBB  H15  H16
CONECT      NAR    2 CBB  CAZ
CONECT      CAZ    3 OAH  NAQ  NAR
CONECT      H1     1 OAE
xxCONECT      H2     1 OAJ
xxCONECT      H3     1 OAL
xxCONECT      H4     1 OAP
xxCONECT      H5     1 OAN
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAU
CONECT      H9     1 CAT
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAW
CONECT      H13    1 CAY
CONECT      H14    1 CBA
CONECT      H15    1 NAS
CONECT      H16    1 NAS
END   
HET    1S0             44
HETNAM     1S0 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosph
HETNAM   2 1S0 onooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentof
HETNAM   3 1S0 uranosyl}pyrimidin-2(1H)-one
FORMUL      1S0    C9 H16 N3 O13 P3

RESIDUE   1S1     38
CONECT      C3     3 N1   N5   N2
CONECT      C4     3 N6   N2   N8
CONECT      C7     3 N13  N5   N6
CONECT      N10    2 C12  C9
CONECT      C12    3 N10  N11  H1
CONECT      N13    3 C7   C14  H2
CONECT      C15    4 C16  C18  C20  N1
CONECT      C16    4 C15  C17  H3   H4
CONECT      C17    4 C16  H5   H6   H7
CONECT      C18    4 C15  C19  H8   H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      N21    1 C20
CONECT      C20    2 C15  N21
CONECT      N1     3 C3   C15  H13
CONECT      N5     2 C3   C7
CONECT      C14    4 N13  H14  H15  H16
CONECT      N6     2 C4   C7
CONECT      N2     2 C3   C4
CONECT      N8     3 C4   N11  C9
CONECT      N11    2 C12  N8
CONECT      C9     3 N10  N8   H17
CONECT      H1     1 C12
CONECT      H2     1 N13
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 N1
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C9
END   
HET    1S1             38
HETNAM     1S1 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1
HETNAM   2 1S1 ,3,5-triazin-2-yl]amino}butanenitrile
FORMUL      1S1    C12 H17 N9

RESIDUE   1S2     38
CONECT      C02    3 N01  N03  N22
CONECT      C04    3 C05  C10  N03
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 C05  N01  CL1
CONECT      C08    3 C09  C19  N07
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C04  C09  N11
CONECT      C12    3 C13  C17  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C12  C16  C20
CONECT      C18    4 N07  H7   H8   H9
CONECT      C19    4 C08  H10  H11  H12
CONECT      C20    4 C09  C17  H13  H14
CONECT      N01    2 C02  C06
CONECT      N03    2 C02  C04
CONECT      N07    3 C08  C18  N11
CONECT      N11    2 C10  N07
CONECT      N22    3 C02  H15  H16
CONECT      CL1    1 C06
CONECT      H1     1 C05
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 N22
END   
HET    1S2             38
HETSYN     1S2 inhibitor TDI10229
HETNAM     1S2 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-y
HETNAM   2 1S2 l]pyrimidin-2-amine
FORMUL      1S2    C16 H16 Cl1 N5

RESIDUE   1S3     26
CONECT      C1     4 O1   O5   C2   H1
CONECT      O1     2 C1   P
CONECT      P      4 O1   O2P  O3P  O2
CONECT      O2P    2 P    H2A
CONECT      O3P    1 P
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 P    C2
CONECT      H1     1 C1
xxCONECT      H2A    1 O2P
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
END   
HET    1S3             26
HETSYN     1S3 Glucose1,2cyclic phosphate
HETNAM     1S3 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[
HETNAM   2 1S3 1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide
FORMUL      1S3    C6 H11 O8 P1

RESIDUE   1S4     34
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   C9   C8   H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT     HN21    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      O9     2 C8   HO9
CONECT      HO9    1 O9
CONECT     HN22    1 N2
END   
HET    1S4             34
HETSYN     1S4 muramic acid; 2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy
HETSYN   2 1S4 -alpha-D-glucopyranose
HETNAM     1S4 alpha-muramic acid
FORMUL      1S4    C9 H17 N1 O7

RESIDUE   1S5     49
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAC  CAH
CONECT      CAC    3 CAB  OAD  CAI
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 OAD  CAF  CAJ
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAG    4 CAF  HAG HAGA HAGB
CONECT      CAH    3 CAB  CAL  HAH
CONECT      CAI    3 CAC  NAM  HAI
CONECT      CAJ    3 CAE  CAN  HAJ
CONECT      CAK    3 CAF  CAO  HAK
CONECT      CAL    3 CAH  NAM  CAQ
CONECT      NAM    3 CAI  CAL  CAR
CONECT      CAN    3 CAJ  CAO  HAN
CONECT      CAO    3 CAK  CAN  NAP
CONECT      NAP    3 CAO HNAP HNAA
CONECT      CAQ    4 CAL  CAS  HAQ HAQA
CONECT      CAR    4 NAM  HAR HARA HARB
CONECT      CAS    4 CAQ  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  HAW HAWA HAWB
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HNAP    1 NAP
CONECT     HNAA    1 NAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
END   
HET    1S5             49
HETNAM     1S5 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylp
HETNAM   2 1S5 yridinium
FORMUL      1S5    C19 H26 N2 O2

RESIDUE   1S6     49
CONECT      C      3 CA   OXT  H1
CONECT      N      3 CA   CAU  H2
CONECT      CA     4 C    N    CB   H3
CONECT      CB     4 CA   NAP  SAR  H4
CONECT      CAA    4 CAV  H5   H6   H7
CONECT      CAB    4 CBC  H8   H9   H10
CONECT      CAC    4 CBC  H11  H12  H13
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      OAH    2 CAT  H14
CONECT      CAI    3 CAJ  CAK  H15
CONECT      CAJ    3 CAI  CAL  H16
CONECT      CAK    3 CAI  CAM  H17
CONECT      CAL    3 CAJ  CAW  H18
CONECT      CAM    3 CAK  CAW  H19
CONECT      NAN    2 OAQ  CAX
CONECT      NAP    3 CB   CBB  H20
CONECT      OAQ    2 NAN  CAV
CONECT      SAR    2 CB   CBC
CONECT      CAT    3 OAE  OAH  CBB
CONECT      CAU    3 N    OAF  CAY
CONECT      CAV    3 CAA  OAQ  CAY
CONECT      CAW    3 CAL  CAM  CAX
CONECT      CAX    3 NAN  CAW  CAY
CONECT      CAY    3 CAU  CAV  CAX
CONECT      CBB    4 NAP  CAT  CBC  H22
CONECT      CBC    4 CAB  CAC  SAR  CBB
CONECT      OXT    1 C
CONECT      H1     1 C
CONECT      H2     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 OAH
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 NAP
CONECT      H22    1 CBB
END   
HET    1S6             49
HETSYN     1S6 Oxacillin, bound form
HETNAM     1S6 (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2
HETNAM   2 1S6 -oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidi
HETNAM   3 1S6 ne-4-carb oxylic acid
FORMUL      1S6    C19 H21 N3 O5 S1

RESIDUE   1S7     40
CONECT      C      4 O    H    HA   HB
CONECT      N      3 C1   C2   HN
CONECT      O      2 C    C1
CONECT      S      2 C4   C7
CONECT      C1     4 N    O    C8   C14
CONECT      O1     1 C2
CONECT      S1     2 C8   C9
CONECT      C2     3 N    O1   C3
CONECT      N2     2 C8   C13
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 S    C3   C5
CONECT      O4     1 C14
CONECT      C5     3 C4   C6   H5
CONECT      O5     1 C15
CONECT      C6     3 C5   C7   H6
CONECT      O6     2 C15  HO6
CONECT      C7     3 S    C6   H7
CONECT      C8     4 C1   S1   N2   H8
CONECT      C9     4 S1   C10  H9   H9A
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  H11 H11A
CONECT      C13    3 N2   C10  C15
CONECT      C14    3 C1   O4   H14
CONECT      C15    3 O5   O6   C13
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
END   
HET    1S7             40
HETSYN     1S7 Cefoxitin, bound form
HETNAM     1S7 (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)am
HETNAM   2 1S7 ino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-
HETNAM   3 1S7 carboxylic acid
FORMUL      1S7    C15 H16 N2 O5 S2

RESIDUE   1S8     60
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C5   C7   N10
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   H6
CONECT      N10    2 C6   C11
CONECT      C11    3 N10  N12  C30
CONECT      N12    2 C11  C13
CONECT      C13    3 C5   N12  N14
CONECT      N14    3 C13  C15  H7
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C15  C19  H11
CONECT      N21    3 C18  C22  H12
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C27  C29  H16
CONECT      C29    3 C24  C28  H17
CONECT      C30    4 C11  C31  H18  H19
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C31  C35  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 O9
CONECT      H7     1 N14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 N21
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C36
END   
HET    1S8             60
HETNAM     1S8 N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amin
HETNAM   2 1S8 o]phenyl}benzamide
FORMUL      1S8    C29 H24 N4 O3

RESIDUE   1S9     53
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   N14
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11  H6   H7
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H8
CONECT      O13    1 C11
CONECT      N14    2 C6   C15
CONECT      C15    3 N14  N16  H9
CONECT      N16    2 C15  C17
CONECT      C17    3 C5   N16  N18
CONECT      N18    3 C17  C19  H10
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C19  C23  H14
CONECT      N25    3 C22  C26  H15
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C28  C32  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 O12
CONECT      H9     1 C15
CONECT      H10    1 N18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 N25
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C33
END   
HET    1S9             53
HETNAM     1S9 [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin
HETNAM   2 1S9 -7-yl)oxy]acetic acid
FORMUL      1S9    C24 H20 N4 O5

RESIDUE   1SA     14
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 N3   C1
CONECT      N3     2 N2   C2
CONECT      S2     2 C1   C2
CONECT      C1     3 S1   N2   S2
CONECT      C2     3 N3   S2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    1SA             14
HETNAM     1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1SA    C2 H4 N4 O2 S2

RESIDUE   1SB     37
CONECT      C1     3 C2   C6   C11
CONECT      N1     3 N2   C3   HN1
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 N1   C4
CONECT      O2     2 C9   C10
CONECT      C3     3 N1   O1   C2
CONECT      O3     2 C14  HO3
CONECT      C4     3 N2   C5   H4
CONECT      C5     3 C4   C12  C16
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O2   C8   C11
CONECT      C10    4 O2   H10 H10A H10B
CONECT      C11    3 C1   C9   H11
CONECT      C12    3 C5   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C5   C15  H16
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    1SB             37
HETNAM     1SB N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphen
HETNAM   2 1SB yl)acetohydrazide
FORMUL      1SB    C16 H16 N2 O3

RESIDUE   1SC     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O5'  S
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S      2 P    HS
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS     1 S
END   
HET    1SC             35
HETNAM     1SC 5'-O-THIOPHOSPHONOCYTIDINE
FORMUL      1SC    C9 H14 N3 O7 P1 S1

RESIDUE   1SD     28
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SAI  H1
CONECT      SAI    4 C1   OAM  OAE  NAJ
CONECT      OAM    1 SAI
CONECT      OAE    1 SAI
CONECT      NAJ    3 SAI HNAJ HNAA
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
END   
HET    1SD             28
HETSYN     1SD (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan
HETSYN   2 1SD e-2-sulfonamide; (1S)-D-Galactopyranosylsulfonamide
HETNAM     1SD (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol
FORMUL      1SD    C6 H13 N1 O7 S1

RESIDUE   1SE     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H5
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      N16    3 C13  C17  H10
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  O28
CONECT      C23    3 C22  C24  N25
CONECT      C24    3 C19  C23  H13
CONECT      N25    3 C23  O26  O27
CONECT      O26    1 N25
CONECT      O27    1 N25
CONECT      O28    2 C22  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 N9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 O28
END   
HET    1SE             42
HETNAM     1SE N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2
HETNAM   2 1SE -carboxamide
FORMUL      1SE    C19 H14 N4 O5

RESIDUE   1SF     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H4
CONECT      N7     3 C5   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      N10    3 C3   C11  C16
CONECT      C11    4 N10  C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H9
CONECT      C16    3 N10  N15  O17
CONECT      O17    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N15
END   
HET    1SF             26
HETNAM     1SF 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione
FORMUL      1SF    C10 H9 N3 O4

RESIDUE   1SG     53
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C27
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H6
CONECT      C9     3 C7   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H7
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C12  C16  H11
CONECT      N18    3 C15  C19  H12
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  N26
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  N26  H16
CONECT      N26    2 C21  C25
CONECT      C27    3 C5   C28  C33
CONECT      C28    3 C27  N29  H17
CONECT      N29    3 C28  C30  H18
CONECT      C30    3 N29  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H19
CONECT      C33    3 C27  N32  O34
CONECT      O34    1 C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 N11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 N18
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C28
CONECT      H18    1 N29
CONECT      H19    1 N32
END   
HET    1SG             53
HETNAM     1SG N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5
HETNAM   2 1SG -methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide
FORMUL      1SG    C24 H19 N5 O5

RESIDUE   1SH     19
CONECT      O4     2 P1   H1
CONECT      P1     4 O4   O1   O3   O2
CONECT      O1     1 P1
CONECT      O3     2 P1   H2
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H3   H4
CONECT      C2     4 C1   N1   H5   H6
CONECT      N1     3 C2   C3   H7
CONECT      C3     4 N1   H9   H10  H11
xxCONECT      H1     1 O4
xxCONECT      H2     1 O3
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 N1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
END   
HET    1SH             19
HETNAM     1SH 2-(methylamino)ethyl dihydrogen phosphate
FORMUL      1SH    C3 H10 N1 O4 P1

RESIDUE   1SI     36
CONECT      N1     3 C1   N2   H1
CONECT      N3     2 C13  C14
CONECT      C4     3 C5   C3   F1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   H4
CONECT      C8     3 C9   N2   H5
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 N3   C17  S1
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C13  C16  H8
CONECT      C1     3 N1   C2   O1
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  O2   S1
CONECT      C14    3 N3   C15  H10
CONECT      C16    3 C15  C17  H11
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H12
CONECT      C9     3 C8   C10  O2
CONECT      F1     1 C4
CONECT      N2     2 N1   C8
CONECT      O1     1 C1
CONECT      O2     2 C12  C9
CONECT      S1     2 C13  C12
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C3
END   
HET    1SI             36
HETNAM     1SI 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2
HETNAM   2 1SI -yl)methylideneamino]benzamide
FORMUL      1SI    C17 H12 F1 N3 O2 S1

RESIDUE   1SJ     49
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  CAT  H4   H5
CONECT      CAT    4 CAJ  CAK  OAO  H6
CONECT      CAK    4 CAT  CAB  H7   H8
CONECT      CAB    4 CAK  H9   H10  H11
CONECT      OAO    2 CAT  CAV
CONECT      CAV    4 OAO  CAL  CAW  H12
CONECT      CAL    4 CAV  CAS  H13  H14
CONECT      CAS    3 CAL  CAR  CAI
CONECT      CAR    3 CAS  OAH  OAG
CONECT      OAH    2 CAR  H16
CONECT      OAG    1 CAR
CONECT      CAI    3 CAS  CAU  H17
CONECT      CAU    4 CAI  NAM  CAW  H19
CONECT      NAM    3 CAU  CAQ  H20
CONECT      CAQ    3 NAM  NAE  NAD
CONECT      NAE    2 CAQ  H21
CONECT      NAD    3 CAQ  H22  H23
CONECT      CAW    4 CAV  CAU  NAN  H24
CONECT      NAN    3 CAW  CAP  H25
CONECT      CAP    3 NAN  OAF  CAC
CONECT      OAF    1 CAP
CONECT      CAC    4 CAP  H26  H27  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAT
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAV
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H16    1 OAH
CONECT      H17    1 CAI
CONECT      H19    1 CAU
CONECT      H20    1 NAM
CONECT      H21    1 NAE
CONECT      H22    1 NAD
CONECT      H23    1 NAD
CONECT      H24    1 CAW
CONECT      H25    1 NAN
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAC
END   
HET    1SJ             49
HETNAM     1SJ (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-
HETNAM   2 1SJ 3-yloxy)cyclohex-1-ene-1-carboxylic acid
FORMUL      1SJ    C15 H26 N4 O4

RESIDUE   1SK     50
CONECT      N1     2 C4   C2
CONECT      N3     2 C6   C2
CONECT      C4     3 N1   C5   N14
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C5   C9   H2
CONECT      C15    4 C22  C16  N14  H3
CONECT      C17    3 C18  C16  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C16  H6
CONECT      C22    4 C15  N23  H7   H8
CONECT      C24    4 N23  C25  H9   H10
CONECT      C26    4 N23  C25  H11  H12
CONECT      F31    1 C27
CONECT      C27    4 F31  F29  F30  C18
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      C18    3 C17  C27  C19
CONECT      C19    3 C20  C18 CL28
CONECT     CL28    1 C19
CONECT      C16    3 C15  C17  C21
CONECT      N23    3 C22  C24  C26
CONECT      C25    4 C24  C26  H14  H15
CONECT      N14    3 C4   C15  H16
CONECT      C9     3 C8   C10  H17
CONECT      C11    3 C7   N13  O12
CONECT      N13    3 C11  H18  H19
CONECT      O12    1 C11
CONECT      C2     3 N1   N3   H20
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 N14
CONECT      H17    1 C9
CONECT      H18    1 N13
CONECT      H19    1 N13
CONECT      H20    1 C2
END   
HET    1SK             50
HETNAM     1SK 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluorometh
HETNAM   2 1SK yl)phenyl]ethyl}amino)quinazoline-8-carboxamide
FORMUL      1SK    C21 H19 Cl F3 N5 O

RESIDUE   1SL     58
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      CAK    4 CAA  CAX  H4   H5
CONECT      CAX    4 CAK  CAL  OAS  H6
CONECT      CAL    4 CAX  CAB  H7   H8
CONECT      CAB    4 CAL  H9   H10  H11
CONECT      OAS    2 CAX  CAZ
CONECT      CAZ    4 OAS  CBA  CAO  H12
CONECT      CBA    4 CAZ  NAR  CAY  H13
CONECT      NAR    3 CBA  CAT  H14
CONECT      CAT    3 NAR  CAC  OAD
CONECT      CAC    4 CAT  H15  H16  H17
CONECT      OAD    1 CAT
CONECT      CAO    4 CAZ  CAV  H18  H19
CONECT      CAV    3 CAO  CAU  CAH
CONECT      CAU    3 CAV  OAG  OAE
CONECT      OAG    2 CAU  H21
CONECT      OAE    1 CAU
CONECT      CAH    3 CAV  CAY  H22
CONECT      CAY    4 CBA  CAH  NBB  H24
CONECT      NBB    3 CAY  CAI  NAQ
CONECT      CAI    3 NBB  CAW  H25
CONECT      NAQ    2 NBB  NAP
CONECT      NAP    2 NAQ  CAW
CONECT      CAW    3 CAI  NAP  CAN
CONECT      CAN    4 CAW  CAM  H26  H27
CONECT      CAM    4 CAN  CAJ  H28  H29
CONECT      CAJ    4 CAM  OAF  H30  H31
CONECT      OAF    2 CAJ  H32
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAX
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 NAR
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H21    1 OAG
CONECT      H22    1 CAH
CONECT      H24    1 CAY
CONECT      H25    1 CAI
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAJ
CONECT      H31    1 CAJ
CONECT      H32    1 OAF
END   
HET    1SL             58
HETNAM     1SL (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,
HETNAM   2 1SL 2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-ca
HETNAM   3 1SL rboxylic acid
FORMUL      1SL    C19 H30 N4 O5

RESIDUE   1SM     41
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   N10  O9
CONECT      N10    3 C9   C2'  H10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  C5'  C7'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  N3'  C8'
CONECT      N3'    2 C2'  C4'
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      C8'    4 C4' H8'1 H8'2 H8'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT      H5'    1 C5'
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1SM             41
HETSYN     1SM SULFOMETURON METHYL
HETNAM     1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL
HETNAM   2 1SM }AMINO)SULFONYL]BENZOATE
FORMUL      1SM    C15 H16 N4 O5 S1

RESIDUE   1SN     58
CONECT      CAB    4 CAL  H1   H2   H3
CONECT      CAL    4 CAB  CAX  H4   H5
CONECT      CAX    4 CAL  CAM  OAR  H6
CONECT      CAM    4 CAX  CAC  H7   H8
CONECT      CAC    4 CAM  H9   H10  H11
CONECT      OAR    2 CAX  CAZ
CONECT      CAZ    4 OAR  CBA  CAN  H12
CONECT      CBA    4 CAZ  NAQ  CAY  H13
CONECT      NAQ    3 CBA  CAS  H14
CONECT      CAS    3 NAQ  CAD  OAE
CONECT      CAD    4 CAS  H15  H16  H17
CONECT      OAE    1 CAS
CONECT      CAN    4 CAZ  CAU  H18  H19
CONECT      CAU    3 CAN  CAT  CAI
CONECT      CAT    3 CAU  OAG  OAF
CONECT      OAG    1 CAT
CONECT      OAF    2 CAT  H21
CONECT      CAI    3 CAU  CAY  H22
CONECT      CAY    4 CBA  CAI  NBB  H24
CONECT      NBB    3 CAY  CAJ  NAP
CONECT      CAJ    3 NBB  CAV  H25
CONECT      NAP    2 NBB  NAO
CONECT      NAO    2 NAP  CAV
CONECT      CAV    3 CAJ  NAO  CAW
CONECT      CAW    4 CAV  CAK  OAH  H26
CONECT      CAK    4 CAW  CAA  H27  H28
CONECT      CAA    4 CAK  H29  H30  H31
CONECT      OAH    2 CAW  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAX
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 NAQ
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H21    1 OAF
CONECT      H22    1 CAI
CONECT      H24    1 CAY
CONECT      H25    1 CAJ
CONECT      H26    1 CAW
CONECT      H27    1 CAK
CONECT      H28    1 CAK
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 OAH
END   
HET    1SN             58
HETNAM     1SN (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-
HETNAM   2 1SN 1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene
HETNAM   3 1SN -1-carboxylic acid
FORMUL      1SN    C19 H30 N4 O5

RESIDUE   1SO     58
CONECT      CAD    4 CBB  H1   H2   H3
CONECT      CBB    4 CAD  CAE  OAI  CAV
CONECT      CAE    4 CBB  H4   H5   H6
CONECT      OAI    2 CBB  H7
CONECT      CAV    3 CBB  CAK  NAO
CONECT      CAK    3 CAV  NBA  H8
CONECT      NAO    2 CAV  NAP
CONECT      NAP    2 NAO  NBA
CONECT      NBA    3 CAK  NAP  CAX
CONECT      CAX    4 NBA  CAZ  CAJ  H9
CONECT      CAZ    4 CAX  NAQ  CAY  H10
CONECT      NAQ    3 CAZ  CAS  H11
CONECT      CAS    3 NAQ  OAF  CAC
CONECT      OAF    1 CAS
CONECT      CAC    4 CAS  H12  H13  H14
CONECT      CAJ    3 CAX  CAU  H15
CONECT      CAU    3 CAJ  CAT  CAN
CONECT      CAT    3 CAU  OAH  OAG
CONECT      OAH    1 CAT
CONECT      OAG    2 CAT  H17
CONECT      CAN    4 CAU  CAY  H18  H16
CONECT      CAY    4 CAZ  CAN  OAR  H19
CONECT      OAR    2 CAY  CAW
CONECT      CAW    4 OAR  CAM  CAL  H20
CONECT      CAM    4 CAW  CAB  H21  H22
CONECT      CAB    4 CAM  H23  H24  H25
CONECT      CAL    4 CAW  CAA  H26  H27
CONECT      CAA    4 CAL  H28  H29  H30
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 OAI
CONECT      H8     1 CAK
CONECT      H9     1 CAX
CONECT      H10    1 CAZ
CONECT      H11    1 NAQ
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAJ
CONECT      H17    1 OAG
CONECT      H18    1 CAN
CONECT      H19    1 CAY
CONECT      H20    1 CAW
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H16    1 CAN
END   
HET    1SO             58
HETNAM     1SO (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-
HETNAM   2 1SO 1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene
HETNAM   3 1SO -1-carboxylic acid
FORMUL      1SO    C19 H30 N4 O5

RESIDUE   1SP     19
CONECT      C3     4 C4   C2  H31C H32C
CONECT      O2     2 C2   H2
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C1     4 O1   C2  H11C H12C
CONECT      O1     2 C1   H1
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C2     4 C3   O2   C1   HA
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H1     1 O1
END   
HET    1SP             19
HETNAM     1SP (2S)-pentane-1,2-diol
FORMUL      1SP    C5 H12 O2

RESIDUE   1SQ     19
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C6   C10
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1SQ             19
HETSYN     1SQ 1-AMINO-ISOQUINOLINE
HETNAM     1SQ ISOQUINOLIN-1-AMINE
FORMUL      1SQ    C9 H8 N2

RESIDUE   1SS     41
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   C6   C11
CONECT      C5     4 C4   C9   N1   H7
CONECT      C6     4 C4   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C12  H12
CONECT      C9     4 C5   C8   H13  H14
CONECT      C10    4 N1   H15  H16  H17
CONECT      C11    4 C4   H18  H19  H20
CONECT      C12    3 C8   C13  C14
CONECT      C13    4 C12  H21  H22  H23
CONECT      C14    3 C12  H24  H25
CONECT      N1     4 C1   C5   C10  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 N1
END   
HET    1SS             41
HETNAM     1SS (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahyd
HETNAM   2 1SS roquinolinium
FORMUL      1SS    C14 H26 N1 1+

RESIDUE   1ST     60
CONECT      C1     3 C2   C23  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C23
CONECT      N6     3 C5   C7   C24
CONECT      C7     3 N6   C8   C22
CONECT      C8     3 C7   N9   C16
CONECT      N9     3 C8   C10  C28
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O36
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  O30
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C7   C21  C23
CONECT      C23    3 C1   C5   C22
CONECT      C24    4 N6   C25  O29  C35
CONECT      C25    4 C24  C26  O33  H25
CONECT      C26    4 C25  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N9   C27  O29  H28
CONECT      O29    2 C24  C28
CONECT      O30    1 C18
CONECT      N31    3 C26  C32 HN31
CONECT      C32    4 N31 H321 H322 H323
CONECT      O33    2 C25  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      O36    2 C13 HO36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     HN31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO36    1 O36
END   
HET    1ST             60
HETSYN     1ST 3-HYDROXYSTAUROSPORINE
HETNAM     1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM
HETNAM   2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ
HETNAM   3 1ST ADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IN
HETNAM   4 1ST DACEN-14-ONE
FORMUL      1ST    C28 H24 N4 O4

RESIDUE   1SU     57
CONECT      C4     3 C13  C2   H1
CONECT      C5     3 C6   C14  H2
CONECT      C6     3 C5   C17  H3
CONECT      C7     3 C8   C16  H4
CONECT      C8     3 C7   C18  H5
CONECT      C10    3 C15  C16  H6
CONECT      C13    3 C4   C9   C27
CONECT      C15    3 C10  C18  N30
CONECT      C17    3 C6   C11  O34
CONECT      C20    3 N29  N31  S39
CONECT      C21    3 C25  N31  O32
CONECT      C22    3 C26  N30  O33
CONECT      C24    4 C23  C25  H7   H8
CONECT      C26    4 C22  C12  H9   H10
CONECT      C1     2 C11  N28
CONECT      C2     3 C4   C3   H11
CONECT      C3     3 C2   C12  H12
CONECT      C9     3 C13  C12  H13
CONECT      C11    3 C17  C1   C19
CONECT      C12    3 C26  C3   C9
CONECT      C14    3 C5   C19  N29
CONECT      C16    3 C7   C10  O34
CONECT      C18    3 C8   C15  F35
CONECT      C19    3 C11  C14  S39
CONECT      C23    4 C24  C25  H14  H15
CONECT      C25    4 C21  C24  C23  H16
CONECT      C27    4 C13  F36  F37  F38
CONECT      N28    1 C1
CONECT      N29    2 C20  C14
CONECT      N30    3 C15  C22  H17
CONECT      N31    3 C20  C21  H18
CONECT      O32    1 C21
CONECT      O33    1 C22
CONECT      O34    2 C17  C16
CONECT      F35    1 C18
CONECT      F36    1 C27
CONECT      F37    1 C27
CONECT      F38    1 C27
CONECT      S39    2 C20  C19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 N30
CONECT      H18    1 N31
END   
HET    1SU             57
HETNAM     1SU N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]a
HETNAM   2 1SU cetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropane
HETNAM   3 1SU carboxamide
FORMUL      1SU    C27 H18 F4 N4 O3 S1

RESIDUE   1SV     36
CONECT      C2     4 C1   C3   H1   H2
CONECT      C1     4 C2   N1   H3   H4
CONECT      N1     3 C1   C9   H22
CONECT      C9     3 N1   C4   C8
CONECT      C4     4 C9   C3   C5   C10
CONECT      C3     4 C2   C4   H5   H6
CONECT      C8     4 C9   C7   H7   H8
CONECT      C7     4 C8   C6   C11  H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C5     4 C4   C6   H12  H13
CONECT      C10    4 C4   H14  H15  H16
CONECT      C11    3 C7   C12  C13
CONECT      C12    4 C11  H17  H18  H19
CONECT      C13    3 C11  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N1
END   
HET    1SV             36
HETNAM     1SV (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-
HETNAM   2 1SV octahydroquinolinium
FORMUL      1SV    C13 H22 N1 1+

RESIDUE   1SW     56
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C25
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   O6   C24
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C21
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  C20
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  S19
CONECT      N13    3 C12  C14  H5
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17  C18  H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    4 C16  C17  H9   H10
CONECT      S19    2 C12  C20
CONECT      C20    3 C10  S19  C21
CONECT      C21    3 C7   C20  C22
CONECT      C22    2 C21  N23
CONECT      N23    1 C22
CONECT      C24    3 C5   C25  H11
CONECT      C25    3 C2   C24  N26
CONECT      N26    3 C25  C27  H12
CONECT      C27    3 N26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H13
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  C36
CONECT      C35    3 C30  C34  H17
CONECT      C36    4 C34  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C24
CONECT      H12    1 N26
CONECT      H13    1 N29
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C35
END   
HET    1SW             56
HETNAM     1SW N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]c
HETNAM   2 1SW arbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cycloprop
HETNAM   3 1SW anecarboxamide
FORMUL      1SW    C26 H17 F4 N5 O3 S1

RESIDUE   1SX     39
CONECT      C2     4 S1   C5   H1   H2
CONECT      C12    3 N8   N11  N13
CONECT      C15    3 C17  N13  O16
CONECT      C17    3 C15  C18  C25
CONECT      C18    3 C17  C20  H3
CONECT      C20    3 C18  C22  H4
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 C22  C25  H5
CONECT      C25    3 C17  C23  H6
CONECT      C27    4 C22  C28  C32  C36
CONECT      C28    4 C27  H7   H8   H9
CONECT      S1     2 C2   C9
CONECT      C5     4 C2   N8   H10  H11
CONECT      N8     3 C12  C5   C9
CONECT      C9     3 S1   N8   N10
CONECT      N10    2 C9   N11
CONECT      N11    2 C12  N10
CONECT      N13    3 C12  C15  H12
CONECT      O16    1 C15
CONECT      C32    4 C27  H13  H14  H15
CONECT      C36    4 C27  H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C23
CONECT      H6     1 C25
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 N13
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
END   
HET    1SX             39
HETNAM     1SX 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]t
HETNAM   2 1SX riazol-3-yl)benzamide
FORMUL      1SX    C15 H18 N4 O1 S1

RESIDUE   1SY     69
CONECT      C2     3 N1   N3   H1
CONECT      N01    3 C6   H2   H3
CONECT      C6     3 N01  N1   C5
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  C4'  O28  H8
CONECT      C4'    4 C3'  C16  O4'  H9
CONECT      C16    4 C4'  O17  H10  H11
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O44
CONECT      O19    2 P18  H12
CONECT      O20    2 P18  C21
CONECT      C21    4 O20  C22  C32  H13
CONECT      C22    4 C21  O23  C24  H14
CONECT      O23    2 C22  H15
CONECT      C24    4 C22  C25  O31  H16
CONECT      C25    4 C24  O26  H17  H18
CONECT      O26    2 C25  P27
CONECT      P27    4 O26  O28  O29  O30
CONECT      O28    2 C3'  P27
CONECT      O29    1 P27
CONECT      O30    2 P27  H19
CONECT      O31    2 C24  C32
CONECT      C32    4 C21  O31  N33  H20
CONECT      N33    3 C32  C34  C36
CONECT      C34    3 N33  N35  H21
CONECT      N35    2 C34  C37
CONECT      C36    3 N33  C37  N42
CONECT      C37    3 N35  C36  C38
CONECT      C38    3 C37  N39  O43
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  N41  N42
CONECT      N41    3 C40  H22  H23
CONECT      N42    3 C36  C40  H24
CONECT      O43    1 C38
CONECT      O44    1 P18
CONECT      O4'    2 C1'  C4'
CONECT      H1     1 C2
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C16
CONECT      H11    1 C16
xxCONECT      H12    1 O19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 O23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
xxCONECT      H19    1 O30
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 N41
CONECT      H23    1 N41
CONECT      H24    1 N42
END   
HET    1SY             69
HETSYN     1SY 2',3' cGAMP; c-GMP-AMP; c[G(2',5')pA(3',5')p]
HETNAM     1SY cGAMP
FORMUL      1SY    C20 H24 N10 O13 P2

RESIDUE   1SZ    160
CONECT      C1     3 N1   C2   H1
CONECT      N1     2 C1   C3
CONECT      C2     3 C1   N2   H2
CONECT      C3     3 N1   N2   C5
CONECT      N2     3 C2   C3   C4
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C3   O1   N3
CONECT      O1     1 C5
CONECT      N3     3 C5   C6   H6
CONECT      C6     3 N3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   N4   H8
CONECT      C9     3 C7   N4   C11
CONECT      N4     3 C8   C9   C10
CONECT      C10    4 N4   H10  H11  H9
CONECT      C11    3 C9   O2   N5
CONECT      O2     1 C11
CONECT      N5     3 C11  C12  H12
CONECT      C12    3 N5   N6   C13
CONECT      N6     2 C12  C14
CONECT      C13    3 C12  N7   H13
CONECT      C14    3 N6   N7   C16
CONECT      N7     3 C13  C14  C15
CONECT      C15    4 N7   H14  H15  H16
CONECT      C16    3 C14  O3   N8
CONECT      O3     1 C16
CONECT      N8     3 C16  C17  H17
CONECT      C17    3 N8   C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  N9   H19
CONECT      C20    3 C18  N9   C22
CONECT      N9     3 C19  C20  C21
CONECT      C21    4 N9   H20  H21  H22
CONECT      C22    3 C20  O4   N10
CONECT      O4     1 C22
CONECT      N10    3 C22  C23  H23
CONECT      C23    4 N10  C24  H24  H25
CONECT      C24    4 C23  C25  H26  H27
CONECT      C25    4 C24  C26  H28  H29
CONECT      C26    3 C25  O5   N11
CONECT      O5     1 C26
CONECT      N11    3 C26  C27  H30
CONECT      C27    3 N11  C28  C29
CONECT      C28    3 C27  C30  H31
CONECT      C29    3 C27  N12  H32
CONECT      C30    3 C28  N12  C32
CONECT      N12    3 C29  C30  C31
CONECT      C31    4 N12  H33  H34  H35
CONECT      C32    3 C30  O6   N13
CONECT      O6     1 C32
CONECT      N13    3 C32  C33  H36
CONECT      C33    3 N13  C34  C35
CONECT      C34    3 C33  C36  H37
CONECT      C35    3 C33  N14  H38
CONECT      C36    3 C34  N14  C38
CONECT      N14    3 C35  C36  C37
CONECT      C37    4 N14  H39  H40  H41
CONECT      C38    3 C36  O7   N15
CONECT      O7     1 C38
CONECT      N15    3 C38  C39  H42
CONECT      C39    3 N15  C40  C41
CONECT      C40    3 C39  C42  H43
CONECT      C41    3 C39  N16  H44
CONECT      C42    3 C40  N16  C44
CONECT      N16    3 C41  C42  C43
CONECT      C43    4 N16  H45  H46  H47
CONECT      C44    3 C42  O8   N17
CONECT      O8     1 C44
CONECT      N17    3 C44  C45  H48
CONECT      C45    3 N17  C46  C47
CONECT      C46    3 C45  C48  H49
CONECT      C47    3 C45  N18  H50
CONECT      C48    3 C46  N18  C50
CONECT      N18    3 C47  C48  C49
CONECT      C49    4 N18  H51  H52  H53
CONECT      C50    3 C48  O9   N19
CONECT      O9     1 C50
CONECT      N19    3 C50  C51  H54
CONECT      C51    4 N19  C52  H56  H55
CONECT      C52    4 C51  C53  H57  H58
CONECT      C53    3 C52  O10  N20
CONECT      O10    1 C53
CONECT      N20    3 C53  C54  H71
CONECT      C54    4 N20  C55  H59  H72
CONECT      C55    4 C54  C56  H60  H61
CONECT      C56    4 C55  N21  H62  H63
CONECT      N21    3 C56  C57  C58
CONECT      C57    4 N21  H65  H66  H67
CONECT      C58    4 N21  H68  H69  H70
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H1     1 C1
CONECT      H6     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H9     1 C10
CONECT      H12    1 N5
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 N8
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 N10
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 N11
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 N13
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 N15
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 C43
CONECT      H48    1 N17
CONECT      H49    1 C46
CONECT      H50    1 C47
CONECT      H51    1 C49
CONECT      H52    1 C49
CONECT      H53    1 C49
CONECT      H54    1 N19
CONECT      H56    1 C51
CONECT      H55    1 C51
CONECT      H57    1 C52
CONECT      H58    1 C52
CONECT      H59    1 C54
CONECT      H60    1 C55
CONECT      H61    1 C55
CONECT      H62    1 C56
CONECT      H63    1 C56
CONECT      H65    1 C57
CONECT      H66    1 C57
CONECT      H67    1 C57
CONECT      H68    1 C58
CONECT      H69    1 C58
CONECT      H70    1 C58
CONECT      H71    1 N20
CONECT      H72    1 C54
END   
HET    1SZ            160
HETSYN     1SZ PYRROLE-IMIDAZOLE POLYAMIDE
HETNAM     1SZ N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylam
HETNAM   2 1SZ ino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-
HETNAM   3 1SZ 3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methy
HETNAM   4 1SZ l-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-
HETNAM   5 1SZ oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-
HETNAM   6 1SZ methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonyla
HETNAM   7 1SZ mino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide
FORMUL      1SZ    C58 H71 N21 O10

RESIDUE   1T0     63
CONECT      N1     3 C6   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      N3     3 N2   C16  C17
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   N
CONECT      C6     3 N1   C5   O
CONECT      N2     2 N3   C15
CONECT      N4     3 C18  C22  C3
CONECT      C7     4 N1   C8   H4   H5
CONECT      C8     3 C7   C13  C9
CONECT      C      4 C1   H6   H7   H8
CONECT      C1     3 C2   C    N
CONECT      C10    3 C11  C9   F
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H10
CONECT      C14    3 C12  C15  C17
CONECT      C15    3 N2   C14  H11
CONECT      C16    4 N3   H12  H13  H14
CONECT      C17    3 N3   C14  H15
CONECT      C18    4 N4   C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    2 C20  N5
CONECT      C22    3 N4   C20  O1
CONECT      C23    4 C20  C24  C25  C26
CONECT      C24    4 C23  H20  H21  H22
CONECT      C25    4 C23  C26  H23  H24
CONECT      C26    4 C23  C25  H25  H26
CONECT      C3     3 C2   C4   N4
CONECT      C9     3 C8   C10  H27
CONECT      F      1 C10
CONECT      N      2 C5   C1
CONECT      N5     1 C21
CONECT      O      1 C6
CONECT      O1     1 C22
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C9
END   
HET    1T0             63
HETNAM     1T0 4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene
HETNAM   2 1T0 -pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-
HETNAM   3 1T0 yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
FORMUL      1T0    C27 H27 F N6 O2

RESIDUE   1T1     90
CONECT      C15    4 C14  C16  H1   H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C26    4 C25  C27  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C02    3 C03  N01  N42
CONECT      C03    3 C02  C04  N39
CONECT      C04    3 C03  N05  N40
CONECT      C06    4 C36  N05  O07  H17
CONECT      C08    4 C09  C34  O07  H18
CONECT      C09    4 C08  O10  H19  H20
CONECT      C14    3 C15  O13  O32
CONECT      C16    4 C15  C17  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C20  C18  H25  H26
CONECT      C23    4 C22  C24  H27  H28
CONECT      C25    4 C24  C26  H29  H30
CONECT      C27    4 C26  C28  H31  H32
CONECT      C29    4 C28  C30  H33  H34
CONECT      C30    4 C29  C31  H35  H36
CONECT      C31    4 C30  H37  H38  H39
CONECT      C34    4 C08  C36  O35  H40
CONECT      C36    4 C06  C34  O37  H41
CONECT      C38    3 N05  N39  H42
CONECT      C41    3 N40  N42  H43
CONECT      N01    3 C02  H44  H45
CONECT      N05    3 C04  C06  C38
CONECT      N39    2 C03  C38
CONECT      N40    2 C04  C41
CONECT      N42    2 C02  C41
CONECT      O07    2 C06  C08
CONECT      O10    2 C09  P11
CONECT      O12    1 P11
CONECT      O13    2 C14  P11
CONECT      O32    1 C14
CONECT      O33    2 P11  H46
CONECT      O35    2 C34  H47
CONECT      O37    2 C36  H48
CONECT      P11    4 O10  O12  O13  O33
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C06
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C31
CONECT      H40    1 C34
CONECT      H41    1 C36
CONECT      H42    1 C38
CONECT      H43    1 C41
CONECT      H44    1 N01
CONECT      H45    1 N01
CONECT      H46    1 O33
CONECT      H47    1 O35
CONECT      H48    1 O37
END   
HET    1T1             90
HETSYN     1T1 5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine
HETNAM     1T1 stearoyl adenylate
FORMUL      1T1    C28 H48 N5 O8 P

RESIDUE   1T4     33
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C1   C13  H7
CONECT      C15    3 C8   C16  H8
CONECT      C16    3 C5   C15  H9
CONECT      N1     3 C2   C17  H10
CONECT      C17    3 N1   O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  H11  H12  H13
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 N1
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
END   
HET    1T4             33
HETNAM     1T4 N-(pyren-1-yl)acetamide
FORMUL      1T4    C18 H13 N1 O1

RESIDUE   1T5     82
CONECT      C1     3 C2   C3   H46
CONECT      C2     3 C1   C7   H47
CONECT      C3     3 C1   C8   H48
CONECT      C4     3 C5   C15  H49
CONECT      C5     3 C4   C17  H50
CONECT      C6     3 C9   C18  H51
CONECT      C7     3 C2   C20  H52
CONECT      C8     3 C3   C20  H53
CONECT      C9     3 C6   C23  H54
CONECT      C10    3 C16  C21  H55
CONECT      C11    3 C16  C24  H56
CONECT      C12    3 C17  C19  H57
CONECT      C13    3 C18  C22  H58
CONECT      C14    3 C21  C24  H59
CONECT      C15    3 C4   C16  C19
CONECT      C16    3 C10  C11  C15
CONECT      C17    3 C5   C12  C26
CONECT      C18    3 C6   C13  C25
CONECT      C19    3 C12  C15  C27
CONECT      C20    3 C7   C8   C31
CONECT      C21    3 C10  C14  C30
CONECT      C22    3 C13  C23  C31
CONECT      C23    3 C9   C22  N38
CONECT      C24    3 C11  C14  N41
CONECT      C25    3 C18  N37  N39
CONECT      C26    3 C17  N40  O42
CONECT      C27    3 C19  O43  O45
CONECT      C28    3 C35  N41  O44
CONECT      C29    4 C30  C31  H60  H61
CONECT      C30    4 C21  C29  N38  H62
CONECT      C31    4 C20  C22  C29  C32
CONECT      C32    4 C31  H64  H63  H65
CONECT      C33    4 C36  H68  H67  H66
CONECT      C34    4 C36  H70  H69  H71
CONECT      C35    4 C28  C36  H73  H72
CONECT      C36    4 C33  C34  C35  H74
CONECT      N37    2 C25  H75
CONECT      N38    3 C23  C30  H76
CONECT      N39    3 C25  H78  H77
CONECT      N40    3 C26  H79  H80
CONECT      N41    3 C24  C28  H81
CONECT      O42    1 C26
CONECT      O43    1 C27
CONECT      O44    1 C28
CONECT      O45    2 C27  H82
CONECT      H46    1 C1
CONECT      H47    1 C2
CONECT      H48    1 C3
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C6
CONECT      H52    1 C7
CONECT      H53    1 C8
CONECT      H54    1 C9
CONECT      H55    1 C10
CONECT      H56    1 C11
CONECT      H57    1 C12
CONECT      H58    1 C13
CONECT      H59    1 C14
CONECT      H60    1 C29
CONECT      H61    1 C29
CONECT      H62    1 C30
CONECT      H64    1 C32
CONECT      H63    1 C32
CONECT      H65    1 C32
CONECT      H68    1 C33
CONECT      H67    1 C33
CONECT      H66    1 C33
CONECT      H70    1 C34
CONECT      H69    1 C34
CONECT      H71    1 C34
CONECT      H73    1 C35
CONECT      H72    1 C35
CONECT      H74    1 C36
CONECT      H75    1 N37
CONECT      H76    1 N38
CONECT      H78    1 N39
CONECT      H79    1 N40
CONECT      H80    1 N40
CONECT      H81    1 N41
CONECT      H82    1 O45
CONECT      H77    1 N39
END   
HET    1T5             82
HETNAM     1T5 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-t
HETNAM   2 1T5 etrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutano
HETNAM   3 1T5 yl)amino]biphenyl-2-carboxylic acid
FORMUL      1T5    C36 H37 N5 O4

RESIDUE   1T6     66
CONECT      C13    3 C16  C22  H51
CONECT      C18    3 C7   C14  C26
CONECT      C17    3 C16  C20  C6
CONECT      C16    3 C13  C17  C5
CONECT      C15    3 C19  C23  H53
CONECT      C19    3 C15  C8   C25
CONECT      C20    3 C17  C27  C14
CONECT      C21    3 C9   C10  C30
CONECT      C22    3 C13  C11  C29
CONECT      C23    3 C15  C24  C30
CONECT      C24    3 C23  C12  N33
CONECT      C11    3 C22  C4   H49
CONECT      C12    3 C24  C8   H50
CONECT      C27    3 C20  O37  O38
CONECT      C1     3 C2   C3   H39
CONECT      C2     3 C1   C9   H40
CONECT      C3     3 C1   C10  H41
CONECT      C4     3 C11  C5   H42
CONECT      C5     3 C16  C4   H43
CONECT      C6     3 C17  C7   H44
CONECT      C7     3 C18  C6   H45
CONECT      C8     3 C19  C12  H46
CONECT      C9     3 C21  C2   H47
CONECT      C10    3 C21  C3   H48
CONECT      C14    3 C18  C20  H52
CONECT      C25    3 C19  N32  N34
CONECT      C26    3 C18  N35  O36
CONECT      C28    4 C29  C30  H54  H55
CONECT      C29    4 C22  C28  N33  H56
CONECT      C30    4 C21  C23  C28  C31
CONECT      C31    4 C30  H59  H58  H57
CONECT      N32    2 C25  H60
CONECT      N33    3 C24  C29  H61
CONECT      N34    3 C25  H63  H62
CONECT      N35    3 C26  H64  H65
CONECT      O36    1 C26
CONECT      O37    1 C27
CONECT      O38    2 C27  H66
CONECT      H51    1 C13
CONECT      H53    1 C15
CONECT      H49    1 C11
CONECT      H50    1 C12
CONECT      H39    1 C1
CONECT      H40    1 C2
CONECT      H41    1 C3
CONECT      H42    1 C4
CONECT      H43    1 C5
CONECT      H44    1 C6
CONECT      H45    1 C7
CONECT      H46    1 C8
CONECT      H47    1 C9
CONECT      H48    1 C10
CONECT      H52    1 C14
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H59    1 C31
CONECT      H58    1 C31
CONECT      H57    1 C31
CONECT      H60    1 N32
CONECT      H61    1 N33
CONECT      H63    1 N34
CONECT      H64    1 N35
CONECT      H65    1 N35
CONECT      H66    1 O38
CONECT      H62    1 N34
END   
HET    1T6             66
HETNAM     1T6 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-
HETNAM   2 1T6 4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic ac
HETNAM   3 1T6 id
FORMUL      1T6    C31 H28 N4 O3

RESIDUE   1T7     61
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H36
CONECT      C3     3 C2   C4   H37
CONECT      C4     3 C3   C5   H38
CONECT      C5     3 C4   C6   H39
CONECT      C6     3 C1   C5   C33
CONECT      C7     3 C8   C12  C16
CONECT      C8     3 C7   N9   C15
CONECT      N9     3 C8   C10  H40
CONECT      C10    4 N9   C11  C21  H41
CONECT      C11    4 C10  C12  H42  H43
CONECT      C12    4 C7   C11  C20  H44
CONECT      C13    3 C14  C16  C17
CONECT      C14    3 C13  C15  H45
CONECT      C15    3 C8   C14  H46
CONECT      C16    3 C7   C13  H47
CONECT      C17    3 C13  N18  N19
CONECT      N18    3 C17  H48  H49
CONECT      N19    2 C17  H50
CONECT      C20    3 C12  C27  C31
CONECT      C21    3 C10  C22  C26
CONECT      C22    3 C21  C23  H51
CONECT      C23    3 C1   C22  C24
CONECT      C24    3 C23  C25  H52
CONECT      C25    3 C24  C26  N32
CONECT      C26    3 C21  C25  H53
CONECT      C27    3 C20  C28  H54
CONECT      C28    3 C27  C29  H55
CONECT      C29    3 C28  C30  H56
CONECT      C30    3 C29  C31  H57
CONECT      C31    3 C20  C30  H58
CONECT      N32    3 C25  H60  H59
CONECT      C33    3 C6   O34  O35
CONECT      O34    2 C33  H61
CONECT      O35    1 C33
CONECT      H36    1 C2
CONECT      H37    1 C3
CONECT      H38    1 C4
CONECT      H39    1 C5
CONECT      H40    1 N9
CONECT      H41    1 C10
CONECT      H42    1 C11
CONECT      H43    1 C11
CONECT      H44    1 C12
CONECT      H45    1 C14
CONECT      H46    1 C15
CONECT      H47    1 C16
CONECT      H48    1 N18
CONECT      H50    1 N19
CONECT      H51    1 C22
CONECT      H52    1 C24
CONECT      H53    1 C26
CONECT      H54    1 C27
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H60    1 N32
CONECT      H59    1 N32
CONECT      H61    1 O34
CONECT      H49    1 N18
END   
HET    1T7             61
HETNAM     1T7 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-t
HETNAM   2 1T7 etrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
FORMUL      1T7    C29 H26 N4 O2

RESIDUE   1T8    107
CONECT      CAR    3 CAT  CBQ  HAR
CONECT      CAT    3 CAR  CBS  HAT
CONECT      CBS    3 CAT  CBF  CAU
CONECT      CBF    4 CBS  CCA HBF1 HBF2
CONECT      CAU    3 CBS  CAS  HAU
CONECT      CAS    3 CAU  CBQ  HAS
CONECT      CBQ    3 CAR  CAS  CBB
CONECT      CBB    4 CBQ  CAM HBB1 HBB2
CONECT      CAM    3 CBB  CAL  HAM
CONECT      CAL    3 CAM  CAZ  HAL
CONECT      CAZ    4 CAL  NBH HAZ1 HAZ2
CONECT      NBH    3 CAZ  C    HBH
CONECT      C      3 NBH  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N      3 CA   CBP  H
CONECT      CBP    3 N    OAJ  CCA
CONECT      OAJ    1 CBP
CONECT      CCA    4 CBF  CBP  OAK  CBD
CONECT      OAK    2 CCA  HAK
CONECT      CBD    4 CCA  CBA HBD1 HBD2
CONECT      CBA    4 CBD  CBC HBA1 HBA2
CONECT      CBC    4 CBA  NBY HBC1 HBC2
CONECT      NBY    3 CBC  NBK  CBE
CONECT      NBK    3 NBY  CBO  HBK
CONECT      CBO    3 NBK  OAI  CBX
CONECT      OAI    1 CBO
CONECT      CBX    4 CBO  CBZ  NBI  HBX
CONECT      CBZ    4 CBX  CAD  CAE  CAF
CONECT      CAD    4 CBZ HAD1 HAD2 HAD3
CONECT      CAE    4 CBZ HAE1 HAE2 HAE3
CONECT      CAF    4 CBZ HAF1 HAF2 HAF3
CONECT      NBI    3 CBX  CBM  HBI
CONECT      CBM    3 NBI  OAG  OBL
CONECT      OAG    1 CBM
CONECT      OBL    2 CBM  CAA
CONECT      CAA    4 OBL HAA1 HAA2 HAA3
CONECT      CBE    4 NBY  CBR HBE1 HBE2
CONECT      CBR    3 CBE  CAW  CAV
CONECT      CAW    3 CBR  CAY  HAW
CONECT      CAY    3 CAW  CBU  HAY
CONECT      CAV    3 CBR  CAX  HAV
CONECT      CAX    3 CAV  CBU  HAX
CONECT      CBU    3 CAY  CAX  CBT
CONECT      CBT    3 CBU  CAQ  CAP
CONECT      CAQ    3 CBT  CAO  HAQ
CONECT      CAO    3 CAQ  CAN  HAO
CONECT      CAN    3 CAO  NBG  HAN
CONECT      NBG    2 CAN  CAP
CONECT      CAP    3 CBT  NBG  HAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      HAU    1 CAU
CONECT      HAS    1 CAS
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT      HBH    1 NBH
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H      1 N
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HAK    1 OAK
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBK    1 NBK
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBX    1 CBX
CONECT      HBI    1 NBI
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
END   
HET    1T8            107
HETNAM     1T8 methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6
HETNAM   2 1T8 -(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),
HETNAM   3 1T8 10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl
HETNAM   4 1T8 ]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
FORMUL      1T8    C41 H54 N6 O6

RESIDUE   1T9     86
CONECT      CAI    4 CAJ  H1   H2   C1
CONECT      CAJ    4 CAI  CAK  H4   H5
CONECT      CAK    4 CAJ  CAL  H6   H7
CONECT      CAL    4 CAK  CAM  H8   H9
CONECT      CAM    4 CAL  CAN  H10  H11
CONECT      CAN    4 CAM  CAO  H12  H13
CONECT      CAO    4 CAN  CAP  H14  H15
CONECT      CAP    4 CAO  CAQ  H16  H17
CONECT      CAQ    4 CAP  CAE  H18  H19
CONECT      CAE    3 CAQ  CAD  H20
CONECT      CAD    3 CAE  CAC  H21
CONECT      CAC    4 CAD  OAR  CAB  H22
CONECT      OAR    2 CAC  H23
CONECT      CAB    4 CAC  CAA  NAW  H24
CONECT      CAA    4 CAB  OBB  H25  H26
CONECT      OBB    2 CAA  PAX
CONECT      PAX    4 OBB  OAY  OAZ  OBA
CONECT      OAY    1 PAX
CONECT      OAZ    2 PAX  H27
CONECT      OBA    2 PAX  H28
CONECT      NAW    3 CAB  CAU  H29
CONECT      CAU    3 NAW  OAV  CAT
CONECT      OAV    1 CAU
CONECT      CAT    4 CAU  CBC  H30  H31
CONECT      CBC    4 CAT  CBD  H32  H33
CONECT      CBD    4 CBC  CBE  H34  H35
CONECT      CBE    4 CBD  CBF  H36  H37
CONECT      CBF    4 CBE  CBG  H38  H39
CONECT      CBG    4 CBF  CBH  H40  H41
CONECT      CBH    4 CBG  H42  H43  H44
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAE
CONECT      H21    1 CAD
CONECT      H22    1 CAC
CONECT      H23    1 OAR
CONECT      H24    1 CAB
CONECT      H25    1 CAA
CONECT      H26    1 CAA
xxCONECT      H27    1 OAZ
xxCONECT      H28    1 OBA
CONECT      H29    1 NAW
CONECT      H30    1 CAT
CONECT      H31    1 CAT
CONECT      H32    1 CBC
CONECT      H33    1 CBC
CONECT      H34    1 CBD
CONECT      H35    1 CBD
CONECT      H36    1 CBE
CONECT      H37    1 CBE
CONECT      H38    1 CBF
CONECT      H39    1 CBF
CONECT      H40    1 CBG
CONECT      H41    1 CBG
CONECT      H42    1 CBH
CONECT      H43    1 CBH
CONECT      H44    1 CBH
CONECT      C1     4 CAI  C2   H3   H45
CONECT      C2     4 C1   C3   H46  H47
CONECT      C3     4 C2   C4   H48  H49
CONECT      C4     4 C3   H50  H51  H52
CONECT      H3     1 C1
CONECT      H45    1 C1
CONECT      H46    1 C2
CONECT      H47    1 C2
CONECT      H48    1 C3
CONECT      H49    1 C3
CONECT      H50    1 C4
CONECT      H51    1 C4
CONECT      H52    1 C4
END   
HET    1T9             86
HETNAM     1T9 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl
HETNAM   2 1T9  dihydrogen phosphate
FORMUL      1T9    C26 H52 N1 O6 P1

RESIDUE   1TA     62
CONECT      C02    3 C03  C31  O01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    4 C04  C06  C07  C11
CONECT      C06    4 C05 H062 H063 H061
CONECT      C07    3 C05  C08  C31
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    4 C09  C11  C18 H101
CONECT      C11    4 C05  C10  C13  F12
CONECT      C13    4 C11  C15  O14 H131
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17  C18  C21
CONECT      C17    4 C16 H172 H171 H173
CONECT      C18    4 C10  C16  C19 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21  O26 H201
CONECT      C21    4 C16  C20  C27  O22
CONECT      C23    4 C24  C25  O22  O26
CONECT      C24    4 C23 H241 H243 H242
CONECT      C25    4 C23 H251 H253 H252
CONECT      C27    3 C21  C28  O30
CONECT      C28    4 C27  O29 H282 H281
CONECT      C31    3 C02  C07 H311
CONECT      F12    1 C11
CONECT      O01    1 C02
CONECT      O14    2 C13 H141
CONECT      O22    2 C21  C23
CONECT      O26    2 C20  C23
CONECT      O29    2 C28 H291
CONECT      O30    1 C27
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H141    1 O14
CONECT     H291    1 O29
END   
HET    1TA             62
HETSYN     1TA (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-
HETSYN   2 1TA 6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6
HETSYN   3 1TA b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4
HETSYN   4 1TA ,5]indeno[1,2-d][1,3]dioxol-2-one
HETNAM     1TA Triamcinolone acetonide
FORMUL      1TA    C24 H31 F1 O6

RESIDUE   1TB     44
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   O9   N10
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      N10    3 C9   C2'  C10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  N5'  C7'
CONECT      N5'    2 C6'  C4'
CONECT      C4'    3 N5'  N3'  O4'
CONECT      N3'    2 C2'  C4'
CONECT      C10    4 N10 H101 H102 H103
CONECT      O4'    2 C4'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1TB             44
HETSYN     1TB TRIBENURON METHYL
HETNAM     1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C
HETNAM   2 1TB ARBAMOYLSULFAMOYL]BENZOATE
FORMUL      1TB    C15 H17 N5 O6 S1

RESIDUE   1TC     60
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      CAY    3 CAZ  OBA  NAX
CONECT      OBA    2 CAY  CAV
CONECT      NAX    2 CAY  CAW
CONECT      CAW    3 NAX  CAV  HAW
CONECT      CAV    3 OBA  CAW  CAT
CONECT      CAT    3 CAV  OAU  NAS
CONECT      OAU    1 CAT
CONECT      NAS    3 CAT  CAR  HAS
CONECT      CAR    3 NAS  CAQ  CBB
CONECT      CAQ    3 CAR  CAO  HAQ
CONECT      CAO    3 CAQ  CLA  CAN
CONECT      CLA    1 CAO
CONECT      CBB    3 CAR  CBC  HBB
CONECT      CBC    3 CBB  CAN  HBC
CONECT      CAN    3 CAO  CBC  CAL
CONECT      CAL    3 CAN  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAL  CAJ  HAK
CONECT      CAJ    4 NAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CBD  CBH  CAF
CONECT      CBD    4 CAI  CBE HBD1 HBD2
CONECT      CBE    4 CBD  OBF HBE1 HBE2
CONECT      OBF    2 CBE  CBG
CONECT      CBG    4 OBF  CBH HBG1 HBG2
CONECT      CBH    4 CAI  CBG HBH1 HBH2
CONECT      CAF    3 CAI  CAE  CAG
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  OAB  CAH
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      CAH    3 CAC  CAG  HAH
CONECT      CAG    3 CAF  CAH  HAG
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAW    1 CAW
CONECT      HAS    1 NAS
CONECT      HAQ    1 CAQ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HAK    1 NAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    1TC             60
HETNAM     1TC N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylc
HETNAM   2 1TC arbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide
FORMUL      1TC    C25 H26 Cl1 N3 O5

RESIDUE   1TD     31
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C5   C6   H3
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C3   C10  H5
CONECT      C6     3 C3   C11  H6
CONECT      C7     3 C2   C12  H7
CONECT      C8     3 C10  C11  H8
CONECT      C9     3 C4   C12  C13
CONECT      C10    3 C5   C8   C15
CONECT      C11    3 C6   C8   C16
CONECT      C12    3 C7   C9   N17
CONECT      C13    3 C9   C14  C15
CONECT      C14    3 C13  N17  O19
CONECT      C15    3 C10  C13  H9
CONECT      C16    3 C11  O18  O20
CONECT      N17    3 C12  C14  H10
CONECT      O18    1 C16
CONECT      O19    1 C14
CONECT      O20    2 C16  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C15
CONECT      H10    1 N17
CONECT      H11    1 O20
END   
HET    1TD             31
HETNAM     1TD 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzo
HETNAM   2 1TD ic acid
FORMUL      1TD    C16 H11 N1 O3

RESIDUE   1TE     46
CONECT      OAU    2 CAL  H1
CONECT      CAL    3 OAU  OAV  CAG
CONECT      OAV    1 CAL
CONECT      CAG    4 CAL  NAA  CAH  H2
CONECT      NAA    3 CAG  CAE  CAF
CONECT      CAE    3 NAA  OAT  CAD
CONECT      OAT    1 CAE
CONECT      CAD    4 CAE  CAJ  CAF  H3
CONECT      CAJ    4 CAD  CAK  OAW  H4
CONECT      CAK    4 CAJ  H5   H6   H7
CONECT      OAW    2 CAJ  H8
CONECT      CAF    4 NAA  CAD  CAI  H9
CONECT      CAI    4 CAF  CAS  CAH  H10
CONECT      CAS    4 CAI  H11  H12  H13
CONECT      CAH    4 CAG  CAI  SAX  H14
CONECT      SAX    2 CAH  CAM
CONECT      CAM    4 SAX  CAN  CAO  H15
CONECT      CAN    4 CAM  NAB  H16  H17
CONECT      CAO    4 CAM  NAB  H18  H19
CONECT      NAB    3 CAN  CAO  CAP
CONECT      CAP    3 NAB  NAC  SAY
CONECT      NAC    2 CAP  CAR
CONECT      CAR    3 NAC  CAQ  H20
CONECT      CAQ    3 CAR  SAY  H21
CONECT      SAY    2 CAP  CAQ
CONECT      H1     1 OAU
CONECT      H2     1 CAG
CONECT      H3     1 CAD
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 OAW
CONECT      H9     1 CAF
CONECT      H10    1 CAI
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAH
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAR
CONECT      H21    1 CAQ
END   
HET    1TE             46
HETSYN     1TE (2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo
HETSYN   2 1TE -3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azab
HETSYN   3 1TE icyclo[3.2.0]heptane-2-carboxylic acid
HETNAM     1TE TEBIPENEM
FORMUL      1TE    C16 H21 N3 O4 S2

RESIDUE   1TF     84
CONECT      C15    4 C14  C16  H1   H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C26    4 C25  C27  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C02    3 C03  N01  N40
CONECT      C03    3 C02  C04  N37
CONECT      C04    3 C03  N05  N38
CONECT      C06    4 C34  N05  O07  H17
CONECT      C08    4 C09  C32  O07  H18
CONECT      C09    4 C08  O10  H19  H20
CONECT      C14    3 C15  O13  O30
CONECT      C16    4 C15  C17  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C20  C18  H25  H26
CONECT      C23    4 C22  C24  H27  H28
CONECT      C25    4 C24  C26  H29  H30
CONECT      C27    4 C26  C28  H31  H32
CONECT      C29    4 C28  H33  H34  H35
CONECT      C32    4 C08  C34  O33  H36
CONECT      C34    4 C06  C32  O35  H37
CONECT      C36    3 N05  N37  H38
CONECT      C39    3 N38  N40  H39
CONECT      N01    3 C02  H40  H41
CONECT      N05    3 C04  C06  C36
CONECT      N37    2 C03  C36
CONECT      N38    2 C04  C39
CONECT      N40    2 C02  C39
CONECT      O07    2 C06  C08
CONECT      O10    2 C09  P11
CONECT      O12    1 P11
CONECT      O13    2 C14  P11
CONECT      O30    1 C14
CONECT      O31    2 P11  H42
CONECT      O33    2 C32  H43
CONECT      O35    2 C34  H44
CONECT      P11    4 O10  O12  O13  O31
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C06
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C32
CONECT      H37    1 C34
CONECT      H38    1 C36
CONECT      H39    1 C39
CONECT      H40    1 N01
CONECT      H41    1 N01
CONECT      H42    1 O31
CONECT      H43    1 O33
CONECT      H44    1 O35
END   
HET    1TF             84
HETSYN     1TF 5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosin
HETSYN   2 1TF e
HETNAM     1TF palmitoyl adenylate
FORMUL      1TF    C26 H44 N5 O8 P

RESIDUE   1TH     39
CONECT      CAR    3 CAS  CAQ  H1
CONECT      CAS    3 CAR  CAT  H2
CONECT      CAT    3 CAS  FAW  CAU
CONECT      FAW    1 CAT
CONECT      CAU    3 CAT  CAV  H3
CONECT      CAV    3 CAU  CAQ  H4
CONECT      CAQ    3 CAR  CAV  CAP
CONECT      CAP    4 CAQ  SAO  H5   H6
CONECT      SAO    2 CAP  CAN
CONECT      CAN    4 SAO  CAM  H7   H8
CONECT      CAM    4 CAN  NAD  H9   H10
CONECT      NAD    3 CAM  CAE  CAC
CONECT      CAE    3 NAD  SAF  NAB
CONECT      SAF    1 CAE
CONECT      NAB    3 CAE  NAA  H11
CONECT      NAA    2 NAB  CAC
CONECT      CAC    3 NAD  NAA  CAG
CONECT      CAG    3 CAC  CAH  CAL
CONECT      CAH    3 CAG  CAI  H12
CONECT      CAI    3 CAH  CAJ  H13
CONECT      CAJ    3 CAI  CAK  H14
CONECT      CAK    3 CAJ  CAL  H15
CONECT      CAL    3 CAG  CAK  H16
CONECT      H1     1 CAR
CONECT      H2     1 CAS
CONECT      H3     1 CAU
CONECT      H4     1 CAV
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 NAB
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
END   
HET    1TH             39
HETNAM     1TH 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H
HETNAM   2 1TH -1,2,4-triazole-5-thione
FORMUL      1TH    C17 H16 F1 N3 S2

RESIDUE   1TI     63
CONECT      N      2 C1   C5
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C6
CONECT      C1     3 N    C    C2
CONECT      C10    3 C11  C9   F
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C8   H5
CONECT      C14    3 C12  C15  C17
CONECT      C15    3 C14  N2   H6
CONECT      C16    4 N3   H7   H8   H9
CONECT      C17    3 C14  N3   H10
CONECT      C18    4 C19  N4   H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C2     3 C1   C3   H15
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    2 C20  N5
CONECT      C22    3 C20  N4   O1
CONECT      C23    4 C20  C24  C25  C26
CONECT      C24    4 C23  H16  H17  H18
CONECT      C25    4 C23  C26  H19  H20
CONECT      C26    4 C23  C25  H21  H22
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C3   C5   H23
CONECT      C5     3 N    C4   C6
CONECT      C6     3 O    C5   N1
CONECT      C7     4 C8   N1   H24  H25
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C10  C8   H26
CONECT      F      1 C10
CONECT      N1     3 C6   C7   H27
CONECT      N2     2 C15  N3
CONECT      N3     3 C16  C17  N2
CONECT      N4     3 C18  C22  C3
CONECT      N5     1 C21
CONECT      O1     1 C22
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C4
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C9
CONECT      H27    1 N1
END   
HET    1TI             63
HETNAM     1TI 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene
HETNAM   2 1TI -pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-
HETNAM   3 1TI yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
FORMUL      1TI    C27 H27 F N6 O2

RESIDUE   1TJ     36
CONECT      OAD    1 CAV
CONECT      CAV    3 OAD  CAT  CAW
CONECT      CAT    3 CAV  CAS  CAR
CONECT      CAS    3 CAT  CAO  CAQ
CONECT      CAO    3 CAS  OAE  CAJ
CONECT      OAE    2 CAO  H1
CONECT      CAJ    3 CAO  CAN  H2
CONECT      CAN    3 CAJ  CAA  CAK
CONECT      CAA    4 CAN  H3   H4   H5
CONECT      CAK    3 CAN  CAQ  H6
CONECT      CAQ    3 CAS  CAK  CAL
CONECT      CAL    4 CAQ  CAM  H7   H8
CONECT      CAM    3 CAL  OAB  CAR
CONECT      OAB    1 CAM
CONECT      CAR    3 CAT  CAM  CAU
CONECT      CAU    3 CAR  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    3 CAU  CAW  CAP
CONECT      CAW    3 CAV  CAX  CAI
CONECT      CAI    3 CAW  CAG  H9
CONECT      CAG    3 CAI  CAH  H10
CONECT      CAH    3 CAG  CAP  H11
CONECT      CAP    3 CAX  CAH  OAF
CONECT      OAF    2 CAP  H12
CONECT      H1     1 OAE
CONECT      H2     1 CAJ
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 OAF
END   
HET    1TJ             36
HETSYN     1TJ 11-DEOXY-6-OXYLANDOMYCINONE
HETNAM     1TJ 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione
FORMUL      1TJ    C19 H12 O5

RESIDUE   1TL     38
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2A  C3'  H2'
CONECT      O2A    2 C2'  C6'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 O2A  C4'  C7'  H6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    1TL             38
HETNAM     1TL 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L
HETNAM   2 1TL -mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      1TL    C11 H15 N2 O9 P1

RESIDUE   1TM     33
CONECT      CAO    3 CAP  CAN  H1
CONECT      CAP    3 CAO  CAQ  H2
CONECT      CAQ    3 CAP  OAT  CAR
CONECT      OAT    2 CAQ  H3
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAN  H5
CONECT      CAN    3 CAO  CAS  CAJ
CONECT      CAJ    3 CAN  CAK  CAB
CONECT      CAK    3 CAJ  NAM  NAL
CONECT      NAM    3 CAK  H6   H7
CONECT      NAL    2 CAK  NAA
CONECT      NAA    3 NAL  CAB  H8
CONECT      CAB    3 CAJ  NAA  CAC
CONECT      CAC    3 CAB  CAD  CAH
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAD  CAF  H10
CONECT      CAF    3 CAE  OAI  CAG
CONECT      OAI    2 CAF  H11
CONECT      CAG    3 CAF  CAH  H12
CONECT      CAH    3 CAC  CAG  H13
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 OAT
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 NAM
CONECT      H7     1 NAM
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 OAI
CONECT      H12    1 CAG
CONECT      H13    1 CAH
CONECT      H8     1 NAA
END   
HET    1TM             33
HETNAM     1TM 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
FORMUL      1TM    C15 H13 N3 O2

RESIDUE   1TN     44
CONECT      C10    4 C09  C11  H1   H2
CONECT      C15    3 C20  O14  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C01    3 C02  C06  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  O14
CONECT      C04    3 C03  C05  O13
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  H8   H9
CONECT      C08    4 C07  C09  H10  H18
CONECT      C09    4 C10  C08  H11  H19
CONECT      C11    4 C10  H12  H13  C12
CONECT      O13    2 C04  H15
CONECT      O14    2 C15  C03
CONECT      C16    3 C15  C17  N21
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      N21    3 C16  O22  O23
CONECT      O22    1 N21
CONECT      O23    1 N21
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 O13
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      C12    4 C11  H14  H20  H21
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H14    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
END   
HET    1TN             44
HETNAM     1TN 5-hexyl-2-(2-nitrophenoxy)phenol
FORMUL      1TN    C18 H21 N1 O4

RESIDUE   1TP     58
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     4 N3   S1   C15  H2
CONECT      S1     2 C2   C5
CONECT      C5     4 S1   C4   C5A  H5
CONECT      C4     4 N3   C5   C4A  H4
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  H6B1
CONECT      O23    2 P2  HO23
CONECT      C15    4 C2   O25  C35  C25
CONECT      O25    2 C15  H25
CONECT      C35    4 C15 H351 H352 H353
CONECT      C25    3 C15  O35  O45
CONECT      O35    1 C25
CONECT      O45    2 C25  H45
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     HO13    1 O13
xxCONECT     H6B1    1 O22
xxCONECT     HO23    1 O23
CONECT      H25    1 O25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H45    1 O45
END   
HET    1TP             58
HETNAM     1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET
HETNAM   2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI
HETNAM   3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D
HETNAM   4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE
FORMUL      1TP    C15 H26 N4 O10 P2 S1

RESIDUE   1TQ     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      OXT    2 C    HXT
CONECT      O2     2 CZ2  HO2
CONECT      CH3    3 N2   O1   HH3
CONECT      N2     3 CH2  CH3  HN2
CONECT      O1     1 CH3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
CONECT      HO2    1 O2
CONECT      HH3    1 CH3
CONECT      HN2    1 N2
END   
HET    1TQ             32
HETNAM     1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
FORMUL      1TQ    C12 H13 N3 O4

RESIDUE   1TR     46
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAV    3 CAW  CAU  H3
CONECT      CAW    3 CAV  CAX  H4
CONECT      CAX    3 CAW  FAY  CAZ
CONECT      FAY    1 CAX
CONECT      CAZ    3 CAX  CBA  H5
CONECT      CBA    3 CAZ  CAU  H6
CONECT      CAU    3 CAV  CBA  CAI
CONECT      CAI    3 CAU  NAH  CAJ
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  NAK
CONECT      CAF    3 CAG  CAE  H7
CONECT      CAE    3 CAF  CAD  CAM
CONECT      CAD    4 CAE  NAB  H8   H9
CONECT      NAB    3 CAD  CAC  CAA
CONECT      CAC    4 NAB  H11  H12  H13
CONECT      CAA    4 NAB  H14  H15  H16
CONECT      CAM    3 CAE  CAL  H17
CONECT      CAL    3 CAM  NAK  H18
CONECT      NAK    3 CAG  CAL  CAJ
CONECT      CAJ    3 C4   CAI  NAK
CONECT      C2     3 N1   N3   NAQ
CONECT      NAQ    3 C2   H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAV
CONECT      H4     1 CAW
CONECT      H5     1 CAZ
CONECT      H6     1 CBA
CONECT      H7     1 CAF
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 NAQ
CONECT      H20    1 NAQ
END   
HET    1TR             46
HETNAM     1TR 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[
HETNAM   2 1TR 1,2-a]pyridin-3-yl]pyrimidin-2-amine
FORMUL      1TR    C20 H19 F1 N6

RESIDUE   1TS     81
CONECT      S8     4 C35  O1   O10  N11
CONECT      CL     1 C4
CONECT      C35    3 S8   C7   C3
CONECT      C10    4 O9  H110 H210 H310
CONECT      O9     2 C10  C5
CONECT      C5     3 O9   C6   C4
CONECT      O1     1 S8
CONECT      O10    1 S8
CONECT      C7     3 C35  C6   H7
CONECT      C3     3 C35  C4   H3
CONECT      C6     3 C5   C7   H6
CONECT      C4     3 CL   C5   C3
CONECT      C13    3 O14  C45  N15
CONECT      N11    3 S8   C45 HN11
CONECT      O14    1 C13
CONECT      C15    4 C31  N14 H115 H215
CONECT      C31    3 C15  C32  C9
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C44  H33
CONECT      C44    3 C33  C8   C40
CONECT      C8     3 C44  C9   H8
CONECT      C9     3 C31  C8   H9
CONECT      C40    2 C44  N63
CONECT      N63    1 C40
CONECT      C45    4 C13  N11  C12  H45
CONECT      C12    4 C45  C46 H112 H212
CONECT      C46    3 C12  O22  N14
CONECT      O22    1 C46
CONECT      N14    3 C15  C46 HN14
CONECT      N15    3 C13  C16  C2
CONECT      C16    4 N15  C17  C34  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      C34    4 C16  C1  H134 H234
CONECT      C1     4 C34  C2   H11  H21
CONECT      C2     4 N15  C1   H12  H22
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21 H120 H220
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C27  C23
CONECT      C27    3 C24  N29  N28
CONECT      N29    2 C27 H129
CONECT      N28    3 C27 H128 H228
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23 H22A
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H310    1 C10
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H45    1 C45
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H134    1 C34
CONECT     H234    1 C34
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT     HN19    1 N19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H129    1 N29
CONECT     H128    1 N28
CONECT     H228    1 N28
CONECT      H23    1 C23
CONECT     H22A    1 C22
END   
HET    1TS             81
HETNAM     1TS (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-ch
HETNAM   2 1TS loro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)m
HETNAM   3 1TS ethyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide
FORMUL      1TS    C32 H34 Cl1 N7 O6 S1

RESIDUE   1TT     53
CONECT      C1     3 C2   N5   O12
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     3 C2   N4   N11
CONECT      C8     4 C9   C13  N7   H3
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C9   N5   H6   H7
CONECT      C13    4 C8   F14  F15  F16
CONECT      C20    4 C21  O19  H8   H9
CONECT      C21    4 C20  C30  N11  H10
CONECT      C22    4 N7   C23  H11  H12
CONECT      C24    3 C23  C25  H13
CONECT      C30    4 C21  H14  H15  H16
CONECT      N4     2 C3   C6
CONECT      N5     3 C1   C10  C6
CONECT      C6     4 N4   N5   N7   H17
CONECT      N7     3 C8   C22  C6
CONECT      N11    3 C3   C21  C17
CONECT      O12    1 C1
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      C17    4 N11  C18  H19  H20
CONECT      C18    4 C17  O19  H21  H22
CONECT      O19    2 C20  C18
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C24  C26  CL1
CONECT      C26    3 C25  N27  H23
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H24
CONECT      CL1    1 C25
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C6
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C26
CONECT      H24    1 C28
END   
HET    1TT             53
HETNAM     1TT (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-meth
HETNAM   2 1TT ylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahyd
HETNAM   3 1TT ro-3H-pyrimido[1,2-a]pyrimidin-4-one
FORMUL      1TT    C19 H23 Cl1 F3 N5 O2

RESIDUE   1TU     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   F8
CONECT      C10    4 C2   C11  H3   H4
CONECT      C11    3 C10  C15  N12
CONECT      C13    3 N14  C17  N12
CONECT      O18    2 C15  H5
CONECT      C15    3 C11  O18  N14
CONECT      N14    3 C13  C15  C16
CONECT      C16    4 N14  H6   H7   H8
CONECT      C17    4 C13  H9   H10  H11
CONECT      N12    2 C11  C13
CONECT      F8     1 C6
CONECT      O9     2 C5   H12
CONECT      F7     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 O9
CONECT      H5     1 O18
END   
HET    1TU             30
HETNAM     1TU 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidaz
HETNAM   2 1TU ol-5-ol
FORMUL      1TU    C12 H12 F2 N2 O2

RESIDUE   1TW     41
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  SE2  C3'  H6
CONECT      SE2    2 C2'  CA'
CONECT      CA'    4 SE2  H7   H8   H9
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 C3'  H11
CONECT      C4'    4 O4'  C3'  C5'  H12
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 CA'
CONECT      H8     1 CA'
CONECT      H9     1 CA'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C4'
CONECT      H13    1 C5'
CONECT      H14    1 C5'
xxCONECT      H16    1 OP2
CONECT      OP3    2 P    H15
xxCONECT      H15    1 OP3
END   
HET    1TW             41
HETNAM     1TW 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-ar
HETNAM   2 1TW abinofuranosyl)-1,9-dihydro-6H-purin-6-one
FORMUL      1TW    C11 H16 N5 O7 P1 Se1

RESIDUE   1TX     28
CONECT      C13    3 O8   C14  OXT
CONECT      C21    4 C22  C14  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 O14  H11  H12  H13
CONECT      O8     1 C13
CONECT      C14    4 C13  C21  N7   H24
CONECT      N7     3 C14  H25  H2
CONECT      C23    4 C22  C24  H34  H35
CONECT      C25    3 C24  O13  O14
CONECT      O13    1 C25
CONECT      O14    2 C26  C25
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H24    1 C14
CONECT      H25    1 N7
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H2     1 N7
CONECT      OXT    2 C13  HXT
CONECT      HXT    1 OXT
END   
HET    1TX             28
HETNAM     1TX (2S)-2-amino-7-methoxy-7-oxoheptanoic acid
FORMUL      1TX    C8 H15 N1 O4

RESIDUE   1TY     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OX1  CE1
CONECT      OX1    1 CD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NX1  CZ
CONECT      NX1    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 NX1  C2   H11  H12
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HXT    1 OXT
END   
HET    1TY             41
HETNAM     1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE
HETNAM   2 1TY XA-1,4-DIEN-1-YL}ALANINE
FORMUL      1TY    C17 H18 N2 O4

RESIDUE   1TZ     50
CONECT      C18    3 C01  N24  H1
CONECT      C01    3 C18  C02  C08
CONECT      C02    3 C01  C03  C04
CONECT      C03    4 C02  H2   H3   H4
CONECT      C04    3 C02  C05  H5
CONECT      C05    3 C04  C06  C07
CONECT      C06    4 C05  H6   H7   H8
CONECT      C07    3 C05  C08  H9
CONECT      C08    3 C01  C07  C09
CONECT      C09    4 C08  H10  H11  H12
CONECT      N24    2 C18  N01
CONECT      N01    3 N24  C23  H13
CONECT      C23    3 N01  O23  C11
CONECT      O23    1 C23
CONECT      C11    4 C23  N22  C10  H14
CONECT      N22    3 C11  H15  H16
CONECT      C10    4 C11  C12  H18  H19
CONECT      C12    3 C10  C2   C
CONECT      C2     3 C12  N23  H20
CONECT      N23    3 C2   C13  H21
CONECT      C13    3 N23  C14  C
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C14  C16  H23
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 C16  C    H25
CONECT      C      3 C12  C13  C17
CONECT      H1     1 C18
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 N01
CONECT      H14    1 C11
CONECT      H15    1 N22
CONECT      H16    1 N22
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C2
CONECT      H21    1 N23
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C17
END   
HET    1TZ             50
HETSYN     1TZ (2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylp
HETSYN   2 1TZ henyl)methyleneamino]propanamide
HETNAM     1TZ (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethyl
HETNAM   2 1TZ phenyl)methylideneamino]propanamide
FORMUL      1TZ    C21 H24 N4 O1

RESIDUE   1U0     53
CONECT      O3B    2 PB   H1
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H4   H5
CONECT      C6     4 C7   C5   H6   H7
CONECT      C5     3 C6   C4   S1
CONECT      C4     3 C5   CM4  C3
CONECT      CM4    4 C4   H8   H9   H10
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   C3
CONECT      C8     4 C2   O9   C9   H11
CONECT      O9     2 C8   H12
CONECT      C3     3 C4   C2   C7'
CONECT      C7'    4 C3   C5'  H13  H14
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H15
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2'  H16  H17  H18
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4'  H19  H20
CONECT      C9     4 C8   O10  H21  H22
CONECT      O10    2 C9   H23
xxCONECT      H1     1 O3B
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O2A
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 CM4
CONECT      H9     1 CM4
CONECT      H10    1 CM4
CONECT      H11    1 C8
CONECT      H12    1 O9
CONECT      H13    1 C7'
CONECT      H14    1 C7'
CONECT      H15    1 C6'
CONECT      H16    1 CM2
CONECT      H17    1 CM2
CONECT      H18    1 CM2
CONECT      H19    1 N4'
CONECT      H20    1 N4'
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 O10
END   
HET    1U0             53
HETNAM     1U0 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1
HETNAM   2 1U0 ,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydro
HETNAM   3 1U0 gen diphosphate
FORMUL      1U0    C15 H23 N3 O9 P2 S1

RESIDUE   1U1     17
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  C03  S10
CONECT      C03    3 C02  S04  C07
CONECT      S04    2 C03  C05
CONECT      C05    3 C01  S04  CL6
CONECT      CL6    1 C05
CONECT      C07    3 C03  O08  O09
CONECT      O08    2 C07  H2
CONECT      O09    1 C07
CONECT      S10    4 C02  O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10  H3   H4
CONECT      H1     1 C01
CONECT      H2     1 O08
CONECT      H3     1 N13
CONECT      H4     1 N13
END   
HET    1U1             17
HETNAM     1U1 5-chloro-3-sulfamoylthiophene-2-carboxylic acid
FORMUL      1U1    C5 H4 Cl1 N1 O4 S2

RESIDUE   1U2     39
CONECT      O      1 C8
CONECT      C8     3 O    N4   N3
CONECT      N4     3 C8   C9   H8
CONECT      C9     3 N4   C14  C10
CONECT      C14    3 C9   C13  H13
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C11  H11
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  H9
CONECT      N3     3 C8   C7   H7
CONECT      C7     3 N3   C6   C15
CONECT      C6     3 C7   C5   H6
CONECT      C15    3 C7   C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C5   C18
CONECT      C5     3 C6   C17  C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H4
CONECT      C18    3 C17  C2   H16
CONECT      C2     3 C3   C18  C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   H3   H2
CONECT      N1     2 C1   H1
CONECT      H8     1 N4
CONECT      H13    1 C14
CONECT      H12    1 C13
CONECT      H11    1 C12
CONECT      H10    1 C11
CONECT      H9     1 C10
CONECT      H7     1 N3
CONECT      H6     1 C6
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H16    1 C18
CONECT      H3     1 N2
CONECT      H2     1 N2
CONECT      H1     1 N1
END   
HET    1U2             39
HETNAM     1U2 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide
FORMUL      1U2    C18 H16 N4 O1

RESIDUE   1U3     31
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  O06
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  N05  C07
CONECT      N05    2 C04  O06
CONECT      O06    2 C02  N05
CONECT      C07    3 C04  C08  C12
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C07  C11  CL1
CONECT      CL1    1 C12
CONECT      C14    3 C03  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H8
CONECT      C17    4 N16  C18  H9   H10
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 O20
END   
HET    1U3             31
HETNAM     1U3 N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbony
HETNAM   2 1U3 l}glycine
FORMUL      1U3    C13 H11 Cl1 N2 O4

RESIDUE   1U4     67
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C6   H7   H7A
CONECT      C6     3 C7   C4   C61
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C63  H1
CONECT      C63    3 C1   C61  H63
CONECT      C61    3 C6   C63  H61
CONECT      N11    3 C9   C12 HN11
CONECT      C12    4 N11  P13  H12 H12A
CONECT      P13    4 C12  O54  O55  N14
CONECT      O54    1 P13
CONECT      O55    2 P13 HO55
CONECT      N14    3 P13  C15 HN14
CONECT      C15    4 N14  C16  C38  H15
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      C38    4 C15  C41  H38 H38A
CONECT      C41    3 C38  C42  C50
CONECT      C42    3 C41  C44  H42
CONECT      C50    3 C41  C48  H50
CONECT      C44    3 C42  C46  H44
CONECT      C48    3 C50  C46  H48
CONECT      C46    3 C44  C48  H46
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C33  C20  H19
CONECT      C33    3 C19  O34  O35
CONECT      O34    1 C33
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C26  C22  H21
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C22    4 C21  H22 H22A H22B
CONECT      O35    2 C33 HO35
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H63    1 C63
CONECT      H61    1 C61
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
xxCONECT     HO55    1 O55
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H42    1 C42
CONECT      H50    1 C50
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H46    1 C46
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HO35    1 O35
END   
HET    1U4             67
HETNAM     1U4 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 1U4 sphoryl]-L-phenylalanyl-L-leucine
FORMUL      1U4    C24 H32 N3 O7 P1

RESIDUE   1U5     28
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C08
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  C05  C06  C13
CONECT      C05    4 C04  H7   H8   H9
CONECT      C06    4 C04  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C02  C07  C09  O12
CONECT      C09    3 C08  O10  O11
CONECT      O10    2 C09  H14
CONECT      O11    1 C09
CONECT      O12    2 C08  C13
CONECT      C13    3 C04  O12  O14
CONECT      O14    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 O10
END   
HET    1U5             28
HETNAM     1U5 (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan
HETNAM   2 1U5 e-1-carboxylic acid
FORMUL      1U5    C10 H14 O4

RESIDUE   1U6     25
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  H4   H5
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  H6   H7
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  C12
CONECT      C10    4 N09  C11  H8   H9
CONECT      C11    4 C10  H10  H11  H12
CONECT      C12    3 N03  N09  S13
CONECT      S13    1 C12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
END   
HET    1U6             25
HETNAM     1U6 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
FORMUL      1U6    C8 H12 N2 O2 S1

RESIDUE   1U7     38
CONECT      C01    4 C02  C06  N17  H1
CONECT      C02    4 C01  C03  H2   H3
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C01  C05  C07  H10
CONECT      C07    4 C06  O08  C09  C15
CONECT      O08    2 C07  H11
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C09  C13  H16
CONECT      C15    4 C07  C16  H17  H18
CONECT      C16    4 C15  N17  H19  H20
CONECT      N17    3 C01  C16  H21
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 O08
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 N17
END   
HET    1U7             38
HETNAM     1U7 (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
FORMUL      1U7    C15 H21 N1 O1

RESIDUE   1U8     37
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    C9
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   H7
CONECT      C9     4 C    H8   H9   O1
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 OD2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      O1     2 C9   C2
CONECT      C2     3 O1   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   C3   C7
CONECT      C3     3 C1   C4   C10
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C5   C7   H12
CONECT      C7     3 C1   C6   C8
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      C8     4 C7   H3   H13  H14
CONECT      C10    4 C3   H15  H16  H17
CONECT      H3     1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
END   
HET    1U8             37
HETNAM     1U8 (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoi
HETNAM   2 1U8 c acid
FORMUL      1U8    C14 H17 N1 O5

RESIDUE   1U9     44
CONECT      O      2 C16  H16
CONECT      C16    4 O    C15  H14  H15
CONECT      C15    4 C16  C14  H13  H12
CONECT      C14    3 C15  C13  C17
CONECT      C13    3 C14  C12  H11
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C10  H9
CONECT      C17    3 C14  C10  H17
CONECT      C10    3 C11  C17  C9
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   C18
CONECT      C6     3 C7   C5   H6
CONECT      C18    3 C7   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C5   C21
CONECT      C5     3 C6   C20  C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H4
CONECT      C21    3 C20  C2   H20
CONECT      C2     3 C3   C21  C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   H3   H2
CONECT      N1     2 C1   H1
CONECT      H16    1 O
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H13    1 C15
CONECT      H12    1 C15
CONECT      H11    1 C13
CONECT      H10    1 C12
CONECT      H9     1 C11
CONECT      H17    1 C17
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H20    1 C21
CONECT      H3     1 N2
CONECT      H2     1 N2
CONECT      H1     1 N1
END   
HET    1U9             44
HETNAM     1U9 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-
HETNAM   2 1U9 2-carboximidamide
FORMUL      1U9    C21 H20 N2 O1

RESIDUE   1UA     35
CONECT      O17    1 C6
CONECT      C6     3 O17  C5   N19
CONECT      C5     3 C6   C4   C3
CONECT      C4     3 C5   C2   N18
CONECT      C2     4 C4   C1   H1   H15
CONECT      C3     4 C5   C1   H2   H3
CONECT      C1     4 C2   C3   H4   H16
CONECT      N19    3 C6   C7   H5
CONECT      C7     3 N19  N18  S16
CONECT      N18    2 C4   C7
CONECT      S16    2 C7   C8
CONECT      C8     4 S16  C9   H6   H7
CONECT      C9     3 C8   C11  C10
CONECT      C11    3 C9   C13  H8
CONECT      C13    3 C11  C14  H9
CONECT      C14    3 C13  C15  C12
CONECT      C15    4 C14  H10  H11  H12
CONECT      C12    3 C14  C10  H13
CONECT      C10    3 C9   C12  H14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 N19
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C12
CONECT      H14    1 C10
CONECT      H15    1 C2
CONECT      H16    1 C1
END   
HET    1UA             35
HETNAM     1UA 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cycl
HETNAM   2 1UA openta[d]pyrimidin-4-one
FORMUL      1UA    C15 H16 N2 O1 S1

RESIDUE   1UC     20
CONECT      O3     2 C6   H1
CONECT      C6     3 O3   O4   C2
CONECT      O4     1 C6
CONECT      C2     3 C6   C    C3
CONECT      C      3 C2   C1   N
CONECT      C1     3 C    O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   H4
CONECT      N      3 C    H5   H6
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   O2   H12
CONECT      O2     1 C5
CONECT      H1     1 O3
CONECT      H4     1 O
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H12    1 C5
END   
HET    1UC             20
HETNAM     1UC (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic
HETNAM   2 1UC  acid
FORMUL      1UC    C7 H7 N1 O5

RESIDUE   1UD     53
CONECT      C1     3 C2   C8   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6   C8
CONECT      C6     4 C5   C7   H2   H3
CONECT      C7     4 C6   C24  H4   H5
CONECT      C8     3 C1   C5   N9
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  H6   H7
CONECT      N12    3 C10  C13  H8
CONECT      C13    3 C1   N12  O14
CONECT      O14    1 C13
CONECT      N15    3 C3   C17  H9
CONECT      N16    2 C4   C17
CONECT      C17    3 N15  N16  N18
CONECT      N18    3 C17  C19  H11
CONECT      C19    4 N18  H12  H13  H14
CONECT      C20    4 O21  O23  C27  H15
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H16  H17  H18
CONECT      O23    2 C20  C24
CONECT      C24    4 C7   O23  C25  H19
CONECT      C25    4 C24  O26  C27  H20
CONECT      O26    2 C25  C26
CONECT      C26    4 O26  H21  H22  H23
CONECT      C27    4 C20  C25  O28  H24
CONECT      O28    2 C27  H25
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N11
CONECT      H7     1 N11
CONECT      H8     1 N12
CONECT      H9     1 N15
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 O28
END   
HET    1UD             53
HETNAM     1UD methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-
HETNAM   2 1UD imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-b
HETNAM   3 1UD eta-D-ribo-hexofuranoside
FORMUL      1UD    C18 H24 N6 O5

RESIDUE   1UE     34
CONECT      C2     3 N1   O1   C1
CONECT      C3     3 N3   N2   N1
CONECT      C4     3 N4   N3   C1
CONECT      C9     3 C8   C1'  H1
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C5   H3
CONECT      C5     3 C7   N4   C6
CONECT      N4     3 C4   C5   H4
CONECT      N3     2 C3   C4
CONECT      N2     3 C3   H5   H6
CONECT      N1     3 C2   C3   H7
CONECT      O1     1 C2
CONECT      C1     3 C2   C4   C6
CONECT      C6     3 C5   C1   C1'
CONECT      C1'    3 C9   C6   S1
CONECT      S1     2 C1'  C2'
CONECT      C2'    3 S1   C3'  C7'
CONECT      C3'    3 C2'  C4'  H8
CONECT      C4'    3 C3'  C5'  H9
CONECT      C5'    3 C4'  C6'  H10
CONECT      C6'    3 C5'  C7'  H11
CONECT      C7'    3 C2'  C6'  H12
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 N4
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 N1
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C6'
CONECT      H12    1 C7'
END   
HET    1UE             34
HETNAM     1UE 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-
HETNAM   2 1UE b]indol-4-one
FORMUL      1UE    C16 H12 N4 O1 S1

RESIDUE   1UF     50
CONECT      OE1    2 CD   H1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H7
CONECT      OXT    1 C
CONECT      N      3 CA   CAV  H8
CONECT      CAV    3 N    OAE  CBA
CONECT      OAE    1 CAV
CONECT      CBA    3 CAV  CAZ  CAK
CONECT      CAZ    3 CBA  CL1  CAL
CONECT      CL1    1 CAZ
CONECT      CAL    3 CAZ  CAY  H9
CONECT      CAK    3 CBA  CAJ  H10
CONECT      CAJ    3 CAK  CAY  H11
CONECT      CAY    3 CAL  CAJ  SAS
CONECT      SAS    2 CAY  CBB
CONECT      CBB    3 SAS  CBE  CAX
CONECT      CBE    3 CBB  CBC  CBD
CONECT      CBC    3 CBE  OAF  NAQ
CONECT      OAF    1 CBC
CONECT      NAQ    3 CBC  CAW  H12
CONECT      CAW    3 NAQ  NAB  NAO
CONECT      NAB    3 CAW  H13  H14
CONECT      NAO    2 CAW  CBD
CONECT      CBD    3 CBE  NAO  NAR
CONECT      NAR    3 CBD  CAX  H15
CONECT      CAX    3 CBB  NAR  CAA
CONECT      CAA    4 CAX  H16  H17  H18
CONECT      H1     1 OE1
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 O
CONECT      H8     1 N
CONECT      H9     1 CAL
CONECT      H10    1 CAK
CONECT      H11    1 CAJ
CONECT      H12    1 NAQ
CONECT      H13    1 NAB
CONECT      H14    1 NAB
CONECT      H15    1 NAR
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    1UF             50
HETNAM     1UF N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,
HETNAM   2 1UF 3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutami
HETNAM   3 1UF c acid
FORMUL      1UF    C19 H18 Cl1 N5 O6 S1

RESIDUE   1UG     40
CONECT      CAG    3 CAE  CAR  H1
CONECT      CAE    3 CAG  CAJ  H2
CONECT      CAJ    3 CAE  CAU  H3
CONECT      CAU    3 CAJ  CAI  CAX
CONECT      CAI    3 CAU  CAC  H4
CONECT      CAC    3 CAI  CAD  H5
CONECT      CAD    3 CAC  CAL  H6
CONECT      CAL    3 CAD  CAX  H7
CONECT      CAX    3 CAU  CAL  CAR
CONECT      CAR    3 CAG  CAX  SAP
CONECT      SAP    2 CAR  CAS
CONECT      CAS    3 SAP  CAY  CAH
CONECT      CAY    3 CAS  CAZ  CAV
CONECT      CAZ    3 CAY  CAT  CAW
CONECT      CAT    3 CAZ  OAB  NAN
CONECT      OAB    1 CAT
CONECT      NAN    3 CAT  CAQ  H8
CONECT      CAQ    3 NAN  NAA  NAM
CONECT      NAA    3 CAQ  H9   H10
CONECT      NAM    2 CAQ  CAW
CONECT      CAW    3 CAZ  NAM  NAO
CONECT      NAO    3 CAW  CAV  H11
CONECT      CAV    3 CAY  NAO  CAK
CONECT      CAK    3 CAV  CAF  H12
CONECT      CAF    3 CAK  CAH  H13
CONECT      CAH    3 CAS  CAF  H14
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAJ
CONECT      H4     1 CAI
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAL
CONECT      H8     1 NAN
CONECT      H9     1 NAA
CONECT      H10    1 NAA
CONECT      H11    1 NAO
CONECT      H12    1 CAK
CONECT      H13    1 CAF
CONECT      H14    1 CAH
END   
HET    1UG             40
HETNAM     1UG 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[
HETNAM   2 1UG 4,5-b]indol-4-one
FORMUL      1UG    C20 H14 N4 O1 S1

RESIDUE   1UH     51
CONECT      N19    3 C18  H1   H2
CONECT      C18    3 N19  C12  N17
CONECT      C12    3 C18  O11  C13
CONECT      O11    2 C12  C10
CONECT      N17    2 C18  C16
CONECT      C16    3 N17  C15  H3
CONECT      C15    3 C16  C13  C20
CONECT      C13    3 C12  C15  C14
CONECT      C14    3 C13  C10  H4
CONECT      C10    3 O11  C14  C3
CONECT      C3     3 C10  C5   C1
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H7
CONECT      C1     3 C3   S9   C2
CONECT      S9     2 C1   C8
CONECT      C8     3 S9   C7   H8
CONECT      C7     3 C8   C2   H9
CONECT      C2     3 C4   C1   C7
CONECT      C20    3 C15  C24  C21
CONECT      C24    3 C20  N23  H10
CONECT      N23    3 C24  N22  C25
CONECT      N22    2 N23  C21
CONECT      C21    3 C20  N22  H11
CONECT      C25    4 N23  C30  C26  H12
CONECT      C30    4 C25  C29  H13  H14
CONECT      C29    4 C30  N28  H15  H16
CONECT      N28    3 C29  C27  H17
CONECT      C27    4 N28  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      H1     1 N19
CONECT      H2     1 N19
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C24
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N28
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    1UH             51
HETNAM     1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyraz
HETNAM   2 1UH ol-4-yl]furo[2,3-c]pyridin-7-amine
FORMUL      1UH    C23 H21 N5 O1 S1

RESIDUE   1UI     63
CONECT      O1     1 C12
CONECT      C24    4 C23  C25  H1   H2
CONECT      O2     1 C26
CONECT      C23    4 C24  C25  C21  H3
CONECT      C22    2 C21  N4
CONECT      N2     2 C13  C17
CONECT      C12    3 O1   N1   C13
CONECT      C5     3 C1   C4   H4
CONECT      C2     3 C1   N    H5
CONECT      C1     3 C5   C2   O
CONECT      C      4 O    H6   H7   H8
CONECT      N1     3 C12  C11  H9
CONECT      N      2 C2   C3
CONECT      C3     3 N    C4   H10
CONECT      C4     3 C5   C3   C6
CONECT      C6     3 C4   C7   C27
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   F
CONECT      C25    4 C24  C23  H12  H13
CONECT      C26    3 O2   C21  N3
CONECT      C27    3 C6   C10  H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C27  C9   C11
CONECT      C11    4 N1   C10  H16  H17
CONECT      C13    3 N2   C12  C14
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  N3
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 N2   C16  C18
CONECT      C18    4 C17  H20  H21  H22
CONECT      O      2 C1   C
CONECT      C19    4 C20  N3   H23  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    4 C23  C22  C26  C20
CONECT      F      1 C8
CONECT      N3     3 C26  C15  C19
CONECT      N4     1 C22
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C23
CONECT      H4     1 C5
CONECT      H5     1 C2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C7
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
END   
HET    1UI             63
HETNAM     1UI 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidi
HETNAM   2 1UI n-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl
HETNAM   3 1UI ]methyl]-6-methyl-pyridine-2-carboxamide
FORMUL      1UI    C28 H26 F N5 O3

RESIDUE   1UJ     27
CONECT      O2     1 C7
CONECT      C7     3 O2   C8   N1
CONECT      C8     4 C7   H1   H2   H3
CONECT      N1     3 C7   C6   H4
CONECT      C6     3 N1   N    S
CONECT      N      2 C6   C5
CONECT      S      2 C6   C9
CONECT      C9     3 S    C5   C10
CONECT      C5     3 N    C9   C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C10    3 C9   C2   H7
CONECT      C2     3 C3   C10  C1
CONECT      C1     3 C2   O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   C
CONECT      C      4 O    H8   H9   H10
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    1UJ             27
HETNAM     1UJ methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
FORMUL      1UJ    C11 H10 N2 O3 S1

RESIDUE   1UK     36
CONECT      F2     1 C14
CONECT      C14    4 F2   F    F1   C12
CONECT      F      1 C14
CONECT      F1     1 C14
CONECT      C12    3 C14  C11  C13
CONECT      C11    3 C12  N4   N3
CONECT      N4     3 C11  H1   H2
CONECT      N3     2 C11  C10
CONECT      C10    3 N3   C9   H3
CONECT      C13    3 C12  C9   H4
CONECT      C9     3 C10  C13  C5
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   N1   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   N2
CONECT      N1     3 C4   C8   C3
CONECT      C3     3 N1   C2   H8
CONECT      N2     2 C8   C2
CONECT      C2     3 C3   N2   N
CONECT      N      3 C2   C1   H9
CONECT      C1     3 N    O    C
CONECT      O      1 C1
CONECT      C      4 C1   H10  H11  H12
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C3
CONECT      H9     1 N
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    1UK             36
HETNAM     1UK N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1
HETNAM   2 1UK ,2-a]pyridin-2-yl}acetamide
FORMUL      1UK    C15 H12 F3 N5 O1

RESIDUE   1UL     54
CONECT      O1     1 C1
CONECT      C1     3 O1   C23  N1
CONECT      C23    4 C1   H1   H2   H3
CONECT      N1     3 C1   C22  C2
CONECT      C22    4 N1   C21  H4   H5
CONECT      C21    4 C22  C4   H6   H7
CONECT      C4     4 C21  C3   N2   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      N2     3 C4   C7   N3
CONECT      C7     3 N2   C6   H13
CONECT      C6     3 C7   C5   C8
CONECT      C5     3 C6   N3   H14
CONECT      N3     2 N2   C5
CONECT      C8     3 C6   C14  C9
CONECT      C14    3 C8   N4   H15
CONECT      N4     2 C14  C13
CONECT      C13    3 N4   N5   C12
CONECT      N5     3 C13  H16  H17
CONECT      C12    3 C13  C9   O2
CONECT      C9     3 C8   C12  C10
CONECT      O2     2 C12  C11
CONECT      C11    3 O2   C10  C15
CONECT      C10    3 C9   C11  H18
CONECT      C15    3 C11  C20  C16
CONECT      C20    3 C15  S    C19
CONECT      S      2 C20  N7
CONECT      N7     2 S    N6
CONECT      N6     2 N7   C19
CONECT      C19    3 C20  N6   C18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C7
CONECT      H14    1 C5
CONECT      H15    1 C14
CONECT      H16    1 N5
CONECT      H17    1 N5
CONECT      H18    1 C10
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C16
END   
HET    1UL             54
HETNAM     1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3
HETNAM   2 1UL -c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanon
HETNAM   3 1UL e
FORMUL      1UL    C23 H21 N7 O2 S1

RESIDUE   1UN     85
CONECT      C1     4 C2   C6   C10  H1
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N7     3 C8   C10  C18
CONECT      C8     4 N7   C9   C11  H8
CONECT      C9     4 C2   C8   H91  H92
CONECT      C10    4 C1   N7  H101 H102
CONECT      C11    3 C8   N12  O17
CONECT      N12    3 C11  C13  HNC
CONECT      C13    4 N12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13 H161 H162 H163
CONECT      O17    1 C11
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  N22  C23  H20
CONECT      O21    2 C19  HOL
CONECT      N22    3 C20  C24  HNM
CONECT      C23    4 C20  S74 H231 H232
CONECT      C24    3 N22  O25  C29
CONECT      O25    1 C24
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O38
CONECT      C34    3 C29  C33  C39
CONECT      O38    2 C33  HO
CONECT      C39    4 C34 H391 H392 H393
CONECT      S74    2 C23  C77
CONECT      C77    3 S74  C78  C82
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C82  H81
CONECT      C82    3 C77  C81  H82
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HNC    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HOL    1 O21
CONECT      HNM    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HO     1 O38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H81    1 C81
CONECT      H82    1 C82
END   
HET    1UN             85
HETSYN     1UN NELFINAVIR MESYLATE AG1343
HETNAM     1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN
HETNAM   2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC 
HETNAM   3 1UN ACID TERT-BUTYLAMIDE
FORMUL      1UN    C32 H45 N3 O4 S1

RESIDUE   1UO     51
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C4   C9   H2
CONECT      C4     4 C2   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C8   N10  H7
CONECT      C8     4 C6   C9   H8   H9
CONECT      C9     4 C2   C8   H10  H11
CONECT      N10    3 C6   C11  N14
CONECT      C11    3 N10  C12  H12
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 N10  C13
CONECT      C15    3 C12  C16  C34
CONECT      C16    3 C15  N17  H14
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  C20
CONECT      N19    3 C18  H15  H16
CONECT      C20    3 C18  O21  C34
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C32
CONECT      C23    3 C22  C24  C31
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  N28  C31
CONECT      N28    2 C27  N29
CONECT      N29    2 N28  S30
CONECT      S30    2 N29  C31
CONECT      C31    3 C23  C27  S30
CONECT      C32    3 C22  CL3  C34
CONECT      CL3    1 C32
CONECT      C34    3 C15  C20  C32
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 N19
CONECT      H16    1 N19
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
END   
HET    1UO             51
HETNAM     1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-ch
HETNAM   2 1UO lorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan
HETNAM   3 1UO ol
FORMUL      1UO    C22 H19 Cl1 N6 O2 S1

RESIDUE   1UP     35
CONECT      O3     1 C13
CONECT      C13    3 O3   N1   C12
CONECT      N1     3 C13  H1   H2
CONECT      C12    4 C13  O2   H3   H4
CONECT      O2     2 C12  C11
CONECT      C11    3 O2   C2   C10
CONECT      C2     3 C11  O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H5   H6   H7
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   C14  C7
CONECT      C14    3 C8   N3   N2
CONECT      N3     3 C14  H11  H12
CONECT      N2     2 C14  H13
CONECT      C7     3 C8   C6   H14
CONECT      C6     3 C5   C7   H15
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H13    1 N2
CONECT      H14    1 C7
CONECT      H15    1 C6
END   
HET    1UP             35
HETNAM     1UP 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetam
HETNAM   2 1UP ide
FORMUL      1UP    C14 H15 N3 O3

RESIDUE   1UQ     32
CONECT      C2     3 C6   O1   N3
CONECT      O4     2 N3   H1
CONECT      C5     4 N3   H2   H3   H4
CONECT      C6     4 C2   S7   H5   H6
CONECT      C19    3 C15  C17  H7
CONECT      C15    3 C19  C14  H8
CONECT      C14    3 C15  C13  H9
CONECT      C17    3 C19  C16  H10
CONECT      C16    3 C17  C13  H11
CONECT      C13    3 C14  C16  C8
CONECT      C8     4 C13  P9   S7   H12
CONECT      P9     4 C8   O12  O11  O10
CONECT      O12    2 P9   H13
CONECT      O11    1 P9
CONECT      O10    2 P9   H14
CONECT      S7     2 C6   C8
CONECT      O1     1 C2
CONECT      N3     3 C2   O4   C5
CONECT      H1     1 O4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C19
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C8
xxCONECT      H13    1 O12
xxCONECT      H14    1 O10
END   
HET    1UQ             32
HETNAM     1UQ [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(ph
HETNAM   2 1UQ enyl)methyl]phosphonic acid
FORMUL      1UQ    C10 H14 N1 O5 P1 S1

RESIDUE   1UR     30
CONECT      CAK    3 CAL  CAJ  H1
CONECT      CAL    3 CAK  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    3 CAL  CAO  CAS
CONECT      CAO    3 CAN  CAP  H2
CONECT      CAP    3 CAO  CAQ  H3
CONECT      CAQ    3 CAP  CAR  H4
CONECT      CAR    3 CAQ  CAS  H5
CONECT      CAS    3 CAN  CAR  OAT
CONECT      OAT    2 CAS  CAJ
CONECT      CAJ    3 CAK  OAT  CAG
CONECT      CAG    3 CAJ  CAF  CAH
CONECT      CAF    3 CAG  CAE  H6
CONECT      CAE    3 CAF  CAD  H7
CONECT      CAD    3 CAE  CAB  CAI
CONECT      CAB    3 CAD  OAC  OAA
CONECT      OAC    1 CAB
CONECT      OAA    2 CAB  H8
CONECT      CAI    3 CAD  CAH  H9
CONECT      CAH    3 CAG  CAI  H10
CONECT      H1     1 CAK
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 OAA
CONECT      H9     1 CAI
CONECT      H10    1 CAH
END   
HET    1UR             30
HETNAM     1UR 4-(4-oxo-4H-chromen-2-yl)benzoic acid
FORMUL      1UR    C16 H10 O4

RESIDUE   1US     42
CONECT      C10    4 C09  H1   H2   C11
CONECT      C15    3 C20  O14  C16
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C15  C19  H5
CONECT      C01    3 C02  C06  H6
CONECT      C02    3 C01  C03  H7
CONECT      C03    3 C02  C04  O14
CONECT      C04    3 C03  C05  O13
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  H9   H10
CONECT      C08    4 C07  C09  H11  H3
CONECT      C09    4 C10  C08  H12  H16
CONECT      O13    2 C04  H13
CONECT      O14    2 C15  C03
CONECT      C16    3 C15  C17  CL1
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      CL1    1 C16
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 O13
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  H19  H20  H21
CONECT      H3     1 C08
CONECT      H16    1 C09
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
END   
HET    1US             42
HETNAM     1US 2-(2-chloranylphenoxy)-5-hexyl-phenol
FORMUL      1US    C18 H21 Cl1 O2

RESIDUE   1UT     35
CONECT      CAA    4 NAB  H1   H2   H3
CONECT      NAB    3 CAA  CAC  CAD
CONECT      CAC    4 NAB  H4   H5   H6
CONECT      CAD    3 NAB  CAI  CAE
CONECT      CAI    3 CAD  CAH  H7
CONECT      CAH    3 CAI  CAG  H8
CONECT      CAE    3 CAD  CAF  H9
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAH  CAF  CAJ
CONECT      CAJ    3 CAG  OAT  CAK
CONECT      OAT    2 CAJ  CAS
CONECT      CAS    3 OAT  CAR  CAN
CONECT      CAR    3 CAS  CAQ  H11
CONECT      CAQ    3 CAR  CAP  H12
CONECT      CAP    3 CAQ  CAO  H13
CONECT      CAO    3 CAP  CAN  H14
CONECT      CAN    3 CAS  CAO  CAL
CONECT      CAL    3 CAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    3 CAJ  CAL  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAP
CONECT      H14    1 CAO
CONECT      H15    1 CAK
END   
HET    1UT             35
HETNAM     1UT 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one
FORMUL      1UT    C17 H15 N1 O2

RESIDUE   1UV     47
CONECT      N01    3 C02  C05  C13
CONECT      C02    4 N01  C03  C04 H021
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C02  C03 H042 H041
CONECT      C05    3 N01  C06 H051
CONECT      C06    3 C05  C07  C10
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H1
CONECT      O09    1 C07
CONECT      C10    3 C06  O11  C12
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C27
CONECT      C13    3 N01  C12  C14
CONECT      C14    3 C13  C15  C24
CONECT      C15    4 C14  O16 H152 H151
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  N19  C22 H181
CONECT      N19    3 C18  C20  C24
CONECT      C20    4 N19  C21 H202 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C18  C21  N23 H221
CONECT      N23    3 C22 H231 H232
CONECT      C24    3 C14  N19  C25
CONECT      C25    3 C24  F26  C27
CONECT      F26    1 C25
CONECT      C27    3 C12  C25 H271
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT      H1     1 O08
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H271    1 C27
END   
HET    1UV             47
HETNAM     1UV (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,
HETNAM   2 1UV 6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepin
HETNAM   3 1UV o[5,6-h]quinoline-11-carboxylic acid
FORMUL      1UV    C19 H20 F1 N3 O4

RESIDUE   1UW     36
CONECT      CAV    4 CAS  H1   H2   H3
CONECT      CAS    4 CAV  OAP  H4   H5
CONECT      OAP    2 CAS  CAG
CONECT      CAG    3 OAP  OAK  CAI
CONECT      OAK    1 CAG
CONECT      CAI    3 CAG  CAO  CAN
CONECT      CAO    3 CAI  CAM  H6
CONECT      CAM    3 CAO  CAH  H7
CONECT      CAN    3 CAI  CAL  H8
CONECT      CAL    3 CAN  CAH  H9
CONECT      CAH    3 CAM  CAL  CAA
CONECT      CAA    3 CAH  OAC  CAB
CONECT      OAC    2 CAA  CAF
CONECT      CAF    3 OAC  CAR  CAE
CONECT      CAR    3 CAF  CAU  H10
CONECT      CAU    3 CAR  CAT  H11
CONECT      CAT    3 CAU  CAQ  H12
CONECT      CAQ    3 CAT  CAE  H13
CONECT      CAE    3 CAF  CAQ  CAD
CONECT      CAD    3 CAE  OAJ  CAB
CONECT      OAJ    1 CAD
CONECT      CAB    3 CAA  CAD  H14
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAO
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAL
CONECT      H10    1 CAR
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 CAQ
CONECT      H14    1 CAB
END   
HET    1UW             36
HETNAM     1UW ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
FORMUL      1UW    C18 H14 O4

RESIDUE   1UX     61
CONECT      CAC    4 CBF  H1   H2   H3
CONECT      CBF    4 CAC  CAD  OAG  CAN
CONECT      CAD    4 CBF  H4   H5   H6
CONECT      OAG    2 CBF  H7
CONECT      CAN    4 CBF  OAT  H8   H9
CONECT      OAT    2 CAN  CBB
CONECT      CBB    3 OAT  CAK  CBA
CONECT      CAK    3 CBB  CAY  H10
CONECT      CBA    3 CBB  OAS  CAI
CONECT      OAS    2 CBA  CAB
CONECT      CAB    4 OAS  H11  H12  H13
CONECT      CAI    3 CBA  CAH  H14
CONECT      CAH    3 CAI  CAY  H15
CONECT      CAY    3 CAK  CAH  CBE
CONECT      CBE    3 CAY  NAR  SAV
CONECT      NAR    2 CBE  CBC
CONECT      SAV    2 CBE  CBD
CONECT      CBD    3 SAV  CAM  CBC
CONECT      CAM    4 CBD  CAL  H16  H17
CONECT      CAL    4 CAM  CAA  H18  H19
CONECT      CAA    4 CAL  H20  H21  H22
CONECT      CBC    3 NAR  CBD  CAO
CONECT      CAO    4 CBC  SAU  H23  H24
CONECT      SAU    2 CAO  C2
CONECT      C2     3 SAU  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H25  H26
CONECT      C5     3 C6   C4   H27
CONECT      C4     3 N3   C5   NAF
CONECT      NAF    3 C4   H28  H29
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 OAG
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAK
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAI
CONECT      H15    1 CAH
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 NAE
CONECT      H26    1 NAE
CONECT      H27    1 C5
CONECT      H28    1 NAF
CONECT      H29    1 NAF
END   
HET    1UX             61
HETNAM     1UX 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5
HETNAM   2 1UX -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro
HETNAM   3 1UX pan-2-ol
FORMUL      1UX    C22 H29 N5 O3 S2

RESIDUE   1UZ     28
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  OAA  CAK
CONECT      OAA    1 CAB
CONECT      CAK    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAK  CAI  H2
CONECT      CAI    3 CAJ  CAH  H3
CONECT      CAH    3 CAI  CAG  H4
CONECT      CAG    3 CAH  CAF  H5
CONECT      CAF    3 CAK  CAG  OAE
CONECT      OAE    2 CAF  CAD
CONECT      CAD    3 CAC  OAE  CAL
CONECT      CAL    3 CAD  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H6
CONECT      CAN    3 CAM  CAO  H7
CONECT      CAO    3 CAN  CAR  CAP
CONECT      CAR    2 CAO  NAS
CONECT      NAS    1 CAR
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAL  CAP  H9
CONECT      H1     1 CAC
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
END   
HET    1UZ             28
HETNAM     1UZ 4-(4-oxo-4H-chromen-2-yl)benzonitrile
FORMUL      1UZ    C16 H9 N1 O2

RESIDUE   1V0     29
CONECT      CAC    3 CAE  CAA  H1
CONECT      CAE    3 CAC  OAL  CAF
CONECT      OAL    1 CAE
CONECT      CAF    3 CAE  CAQ  CAG
CONECT      CAQ    3 CAF  CAS  H2
CONECT      CAS    3 CAQ  CAT  H3
CONECT      CAT    3 CAS  CAR  H4
CONECT      CAR    3 CAT  CAG  H5
CONECT      CAG    3 CAF  CAR  OAD
CONECT      OAD    2 CAG  CAA
CONECT      CAA    3 CAC  OAD  CAI
CONECT      CAI    3 CAA  CAO  CAP
CONECT      CAO    3 CAI  CAM  H6
CONECT      CAM    3 CAO  CAH  H7
CONECT      CAH    3 CAM  NAB  CAN
CONECT      NAB    3 CAH  OAK  OAJ
CONECT      OAK    1 NAB
CONECT      OAJ    1 NAB
CONECT      CAN    3 CAH  CAP  H8
CONECT      CAP    3 CAI  CAN  H9
CONECT      H1     1 CAC
CONECT      H2     1 CAQ
CONECT      H3     1 CAS
CONECT      H4     1 CAT
CONECT      H5     1 CAR
CONECT      H6     1 CAO
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAP
END   
HET    1V0             29
HETNAM     1V0 2-(4-nitrophenyl)-4H-chromen-4-one
FORMUL      1V0    C15 H9 N1 O4

RESIDUE   1V1     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAH  CAE
CONECT      OAH    1 CAD
CONECT      CAE    3 CAD  CAO  CAF
CONECT      CAO    3 CAE  CAQ  H2
CONECT      CAQ    3 CAO  CAR  H3
CONECT      CAR    3 CAQ  CAP  H4
CONECT      CAP    3 CAR  CAF  H5
CONECT      CAF    3 CAE  CAP  OAC
CONECT      OAC    2 CAF  CAA
CONECT      CAA    3 CAB  OAC  CAG
CONECT      CAG    3 CAA  CAI  CAJ
CONECT      CAI    3 CAG  CAM  H6
CONECT      CAM    3 CAI  CAK  H7
CONECT      CAK    3 CAM  CL1  CAL
CONECT      CL1    1 CAK
CONECT      CAL    3 CAK  CAJ  H8
CONECT      CAJ    3 CAG  CAL  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAO
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAP
CONECT      H6     1 CAI
CONECT      H7     1 CAM
CONECT      H8     1 CAL
CONECT      H9     1 CAJ
END   
HET    1V1             27
HETNAM     1V1 2-(4-chlorophenyl)-4H-chromen-4-one
FORMUL      1V1    C15 H9 Cl1 O2

RESIDUE   1V2     56
CONECT      C13    3 C14  C12  H1
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C12  H3
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C12  N3   C10
CONECT      N3     2 C11  C9
CONECT      C10    3 C11  S1   H4
CONECT      S1     2 C10  C9
CONECT      C9     3 N3   S1   N1
CONECT      N1     3 C9   C1   H5
CONECT      C1     3 N1   C3   C2
CONECT      C3     3 C1   C5   H6
CONECT      C5     3 C3   C6   H7
CONECT      C2     3 C1   C4   H8
CONECT      C4     3 C2   C6   H9
CONECT      C6     3 C5   C4   C7
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   N2   H12  H13
CONECT      N2     3 C8   C22  C18
CONECT      C22    4 N2   C21  H15  H16
CONECT      C21    4 C22  C20  H17  H18
CONECT      C20    4 C21  O2   C19  H19
CONECT      O2     2 C20  H20
CONECT      C19    4 C20  C18  H21  H22
CONECT      C18    4 N2   C19  C23  H23
CONECT      C23    4 C18  O1   H24  H25
CONECT      O1     2 C23  H26
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C10
CONECT      H5     1 N1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 O2
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 O1
END   
HET    1V2             56
HETNAM     1V2 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-
HETNAM   2 1V2 yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
FORMUL      1V2    C23 H25 Cl2 N3 O2 S1

RESIDUE   1V3     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAI  CAC
CONECT      OAI    1 CAD
CONECT      CAC    3 CAD  CAG  CAF
CONECT      CAG    3 CAC  CAK  H2
CONECT      CAK    3 CAG  CL1  CAL
CONECT      CL1    1 CAK
CONECT      CAL    3 CAK  CAJ  H3
CONECT      CAJ    3 CAL  CAF  H4
CONECT      CAF    3 CAC  CAJ  OAE
CONECT      OAE    2 CAF  CAA
CONECT      CAA    3 CAB  OAE  CAH
CONECT      CAH    3 CAA  CAN  CAO
CONECT      CAN    3 CAH  CAP  H5
CONECT      CAP    3 CAN  CAR  H6
CONECT      CAR    3 CAP  CAQ  H7
CONECT      CAQ    3 CAR  CAO  H8
CONECT      CAO    3 CAH  CAQ  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAG
CONECT      H3     1 CAL
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAR
CONECT      H8     1 CAQ
CONECT      H9     1 CAO
END   
HET    1V3             27
HETNAM     1V3 6-chloro-2-phenyl-4H-chromen-4-one
FORMUL      1V3    C15 H9 Cl1 O2

RESIDUE   1V4     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAI  CAC
CONECT      OAI    1 CAD
CONECT      CAC    3 CAD  CAG  CAF
CONECT      CAG    3 CAC  CAK  H2
CONECT      CAK    3 CAG  F1   CAL
CONECT      F1     1 CAK
CONECT      CAL    3 CAK  CAJ  H3
CONECT      CAJ    3 CAL  CAF  H4
CONECT      CAF    3 CAC  CAJ  OAE
CONECT      OAE    2 CAF  CAA
CONECT      CAA    3 CAB  OAE  CAH
CONECT      CAH    3 CAA  CAN  CAO
CONECT      CAN    3 CAH  CAP  H5
CONECT      CAP    3 CAN  CAR  H6
CONECT      CAR    3 CAP  CAQ  H7
CONECT      CAQ    3 CAR  CAO  H8
CONECT      CAO    3 CAH  CAQ  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAG
CONECT      H3     1 CAL
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAR
CONECT      H8     1 CAQ
CONECT      H9     1 CAO
END   
HET    1V4             27
HETNAM     1V4 6-fluoro-2-phenyl-4H-chromen-4-one
FORMUL      1V4    C15 H9 F1 O2

RESIDUE   1V5     60
CONECT      F60    1 C53
CONECT      C53    3 F60  C52  C54
CONECT      C52    3 C53  C51  H57
CONECT      C51    3 C52  C50  H56
CONECT      C54    3 C53  C55  H58
CONECT      C55    3 C54  C50  H59
CONECT      C50    3 C51  C55  C16
CONECT      C16    4 C50  C47  C31  N48
CONECT      C47    4 C16  C31  H12  H15
CONECT      C31    4 C16  C47  H9   H1
CONECT      N48    3 C16  C27  H49
CONECT      C27    3 N48  O30  C39
CONECT      O30    1 C27
CONECT      C39    3 C27  C45  C40
CONECT      C45    3 C39  C37  H38
CONECT      C37    3 C45  C33  H23
CONECT      C40    3 C39  C32  H24
CONECT      C32    3 C40  N41  C33
CONECT      N41    3 C32  C44  C18
CONECT      C44    3 N41  N28  C43
CONECT      N28    2 C44  C46
CONECT      C46    3 N28  C18  H25
CONECT      C18    3 N41  C46  H22
CONECT      C43    3 C44  N42  N34
CONECT      N42    2 C43  C33
CONECT      C33    3 C37  C32  N42
CONECT      N34    3 C43  C26  H14
CONECT      C26    4 N34  C35  C21  H10
CONECT      C35    4 C26  C19  H8   H13
CONECT      C19    4 C35  C20  H29  H7
CONECT      C21    4 C26  C36  H2   H5
CONECT      C36    4 C21  C20  H3   H6
CONECT      C20    4 C19  C36  O17  H4
CONECT      O17    2 C20  H11
CONECT      H57    1 C52
CONECT      H56    1 C51
CONECT      H58    1 C54
CONECT      H59    1 C55
CONECT      H12    1 C47
CONECT      H15    1 C47
CONECT      H9     1 C31
CONECT      H1     1 C31
CONECT      H49    1 N48
CONECT      H38    1 C45
CONECT      H23    1 C37
CONECT      H24    1 C40
CONECT      H25    1 C46
CONECT      H22    1 C18
CONECT      H14    1 N34
CONECT      H10    1 C26
CONECT      H8     1 C35
CONECT      H13    1 C35
CONECT      H29    1 C19
CONECT      H7     1 C19
CONECT      H2     1 C21
CONECT      H5     1 C21
CONECT      H3     1 C36
CONECT      H6     1 C36
CONECT      H4     1 C20
CONECT      H11    1 O17
END   
HET    1V5             60
HETNAM     1V5 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycy
HETNAM   2 1V5 clohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
FORMUL      1V5    C26 H26 F1 N5 O2

RESIDUE   1V6     33
CONECT      CAE    3 CAC  CAO  H1
CONECT      CAC    3 CAE  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAF  H4
CONECT      CAF    3 CAD  CAO  H5
CONECT      CAO    3 CAE  CAF  CAL
CONECT      CAL    4 CAO  CAP  H6   H7
CONECT      CAP    3 CAL  CAH  CAG
CONECT      CAH    3 CAP  CAJ  H8
CONECT      CAJ    3 CAH  CAQ  H9
CONECT      CAG    3 CAP  CAI  H10
CONECT      CAI    3 CAG  CAQ  H11
CONECT      CAQ    3 CAJ  CAI  CAS
CONECT      CAS    3 CAQ  NAM  CAK
CONECT      NAM    2 CAS  CAR
CONECT      CAR    3 NAM  NAA  SAN
CONECT      NAA    3 CAR  H12  H13
CONECT      SAN    2 CAR  CAK
CONECT      CAK    3 CAS  SAN  H14
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAG
CONECT      H11    1 CAI
CONECT      H12    1 NAA
CONECT      H13    1 NAA
CONECT      H14    1 CAK
END   
HET    1V6             33
HETNAM     1V6 4-(4-benzylphenyl)-1,3-thiazol-2-amine
FORMUL      1V6    C16 H14 N2 S1

RESIDUE   1V7     87
CONECT      C1     4 N    H1   H2   H3
CONECT      N1     2 C7   C6
CONECT      O1     2 C10  H4
CONECT      C2     3 C3   C36  C
CONECT      O2     2 C17  C18
CONECT      O3     1 C16
CONECT      C16    3 O3   C17  N3
CONECT      C17    4 O2   C16  H5   H6
CONECT      C18    3 O2   C27  C19
CONECT      C27    3 C18  C26  H7
CONECT      C26    3 C27  C25  H8
CONECT      C25    3 C26  C24  H9
CONECT      C24    3 C25  C19  H10
CONECT      C19    3 C18  C24  C20
CONECT      C20    4 C19  C23  C22  C21
CONECT      C23    4 C20  H11  H12  H13
CONECT      C22    4 C20  H14  H15  H16
CONECT      C21    4 C20  H17  H18  H19
CONECT      N3     3 C16  C15  H20
CONECT      C15    4 N3   C14  H21  H22
CONECT      C14    4 C15  C28  N2   H23
CONECT      C28    3 C14  C35  C29
CONECT      C35    3 C28  C34  H24
CONECT      C34    3 C35  C32  H25
CONECT      C32    3 C34  O5   C30
CONECT      O5     2 C32  C33
CONECT      C33    4 O5   H26  H27  H28
CONECT      C30    3 C32  O4   C29
CONECT      O4     2 C30  C31
CONECT      C31    4 O4   H29  H30  H31
CONECT      C29    3 C28  C30  H32
CONECT      N2     3 C14  C5   C7
CONECT      C5     3 N2   C4   C6
CONECT      C4     3 C5   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C7     3 N1   N2   C8
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H35
CONECT      C12    3 C13  C11  H36
CONECT      C11    3 C12  BR   C10
CONECT      BR     1 C11
CONECT      C10    3 O1   C11  C9
CONECT      C9     3 C8   C10  H37
CONECT      C6     3 N1   C5   C36
CONECT      C36    3 C2   C6   H38
CONECT      C      3 C2   O    N
CONECT      O      1 C
CONECT      N      3 C1   C    H39
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 O1
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C27
CONECT      H8     1 C26
CONECT      H9     1 C25
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 N3
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C35
CONECT      H25    1 C34
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C29
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C13
CONECT      H36    1 C12
CONECT      H37    1 C9
CONECT      H38    1 C36
CONECT      H39    1 N
END   
HET    1V7             87
HETNAM     1V7 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-b
HETNAM   2 1V7 utylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl
HETNAM   3 1V7 ]-N-methyl-benzimidazole-5-carboxamide
FORMUL      1V7    C37 H39 Br1 N4 O6

RESIDUE   1V8     30
CONECT      CAI    3 CAH  CAG  H1
CONECT      CAH    3 CAI  OAK  CAJ
CONECT      OAK    2 CAH  CAM
CONECT      CAM    4 OAK  OAL  H2   H3
CONECT      OAL    2 CAM  CAJ
CONECT      CAJ    3 CAH  OAL  CAP
CONECT      CAP    3 CAJ  CAO  H4
CONECT      CAO    3 CAP  CAG  H5
CONECT      CAG    3 CAI  CAO  CAA
CONECT      CAA    3 CAG  OAC  CAB
CONECT      OAC    2 CAA  CAF
CONECT      CAF    3 OAC  CAR  CAE
CONECT      CAR    3 CAF  CAT  H6
CONECT      CAT    3 CAR  CAS  H7
CONECT      CAS    3 CAT  CAQ  H8
CONECT      CAQ    3 CAS  CAE  H9
CONECT      CAE    3 CAF  CAQ  CAD
CONECT      CAD    3 CAE  OAN  CAB
CONECT      OAN    1 CAD
CONECT      CAB    3 CAA  CAD  H10
CONECT      H1     1 CAI
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAP
CONECT      H5     1 CAO
CONECT      H6     1 CAR
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAQ
CONECT      H10    1 CAB
END   
HET    1V8             30
HETNAM     1V8 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
FORMUL      1V8    C16 H10 O4

RESIDUE   1V9     46
CONECT      CAI    3 CAE  CAT  H1
CONECT      CAE    3 CAI  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAJ  H4
CONECT      CAJ    3 CAF  CAT  H5
CONECT      CAT    3 CAI  CAJ  CAY
CONECT      CAY    4 CAT  CAM  NAQ  H6
CONECT      CAM    4 CAY  CAA  H7   H8
CONECT      CAA    4 CAM  H9   H10  H11
CONECT      NAQ    3 CAY  CAS  H12
CONECT      CAS    3 NAQ  OAB  CAN
CONECT      OAB    1 CAS
CONECT      CAN    4 CAS  CAO  H13  H14
CONECT      CAO    4 CAN  CAU  H15  H16
CONECT      CAU    3 CAO  NAP  NAR
CONECT      NAP    2 CAU  CAW
CONECT      CAW    3 NAP  CAK  CAX
CONECT      CAK    3 CAW  CAG  H17
CONECT      CAG    3 CAK  CAH  H18
CONECT      CAH    3 CAG  CAL  H19
CONECT      CAL    3 CAH  CAX  H20
CONECT      CAX    3 CAW  CAL  CAV
CONECT      CAV    3 CAX  OAC  NAR
CONECT      OAC    1 CAV
CONECT      NAR    3 CAU  CAV  H21
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAY
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 NAQ
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAK
CONECT      H18    1 CAG
CONECT      H19    1 CAH
CONECT      H20    1 CAL
CONECT      H21    1 NAR
END   
HET    1V9             46
HETNAM     1V9 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpr
HETNAM   2 1V9 opyl]propanamide
FORMUL      1V9    C20 H21 N3 O2

RESIDUE   1VA     47
CONECT      CAI    3 CAE  CAU  H1
CONECT      CAE    3 CAI  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAJ  H4
CONECT      CAJ    3 CAF  CAU  H5
CONECT      CAU    3 CAI  CAJ  CAP
CONECT      CAP    4 CAU  CAZ  H6   H7
CONECT      CAZ    4 CAP  CAM  NAR  H8
CONECT      CAM    4 CAZ  OAC  H9   H10
CONECT      OAC    2 CAM  H11
CONECT      NAR    3 CAZ  CAT  H12
CONECT      CAT    3 NAR  OAA  CAN
CONECT      OAA    1 CAT
CONECT      CAN    4 CAT  CAO  H13  H14
CONECT      CAO    4 CAN  CAV  H15  H16
CONECT      CAV    3 CAO  NAQ  NAS
CONECT      NAQ    2 CAV  CAX
CONECT      CAX    3 NAQ  CAK  CAY
CONECT      CAK    3 CAX  CAG  H17
CONECT      CAG    3 CAK  CAH  H18
CONECT      CAH    3 CAG  CAL  H19
CONECT      CAL    3 CAH  CAY  H20
CONECT      CAY    3 CAX  CAL  CAW
CONECT      CAW    3 CAY  OAB  NAS
CONECT      OAB    1 CAW
CONECT      NAS    3 CAV  CAW  H21
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAZ
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 OAC
CONECT      H12    1 NAR
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAK
CONECT      H18    1 CAG
CONECT      H19    1 CAH
CONECT      H20    1 CAL
CONECT      H21    1 NAS
END   
HET    1VA             47
HETNAM     1VA N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dih
HETNAM   2 1VA ydroquinazolin-2-yl)propanamide
FORMUL      1VA    C20 H21 N3 O3

RESIDUE   1VB     48
CONECT      CAI    3 CAK  CAU  H1
CONECT      CAK    3 CAI  CAV  H2
CONECT      CAV    3 CAK  SBB  CAL
CONECT      SBB    4 CAV  OAE  OAF  NAB
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      NAB    3 SBB  H3   H4
CONECT      CAL    3 CAV  CAJ  H5
CONECT      CAJ    3 CAL  CAU  H6
CONECT      CAU    3 CAI  CAJ  CBA
CONECT      CBA    4 CAU  CAA  NAR  H7
CONECT      CAA    4 CBA  H8   H9   H10
CONECT      NAR    3 CBA  CAT  H11
CONECT      CAT    3 NAR  OAC  CAO
CONECT      OAC    1 CAT
CONECT      CAO    4 CAT  CAP  H12  H13
CONECT      CAP    4 CAO  CAW  H14  H15
CONECT      CAW    3 CAP  NAQ  NAS
CONECT      NAQ    2 CAW  CAY
CONECT      CAY    3 NAQ  CAM  CAZ
CONECT      CAM    3 CAY  CAG  H16
CONECT      CAG    3 CAM  CAH  H17
CONECT      CAH    3 CAG  CAN  H18
CONECT      CAN    3 CAH  CAZ  H19
CONECT      CAZ    3 CAY  CAN  CAX
CONECT      CAX    3 CAZ  OAD  NAS
CONECT      OAD    1 CAX
CONECT      NAS    3 CAW  CAX  H20
CONECT      H1     1 CAI
CONECT      H2     1 CAK
CONECT      H3     1 NAB
CONECT      H4     1 NAB
CONECT      H5     1 CAL
CONECT      H6     1 CAJ
CONECT      H7     1 CBA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 NAR
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAM
CONECT      H17    1 CAG
CONECT      H18    1 CAH
CONECT      H19    1 CAN
CONECT      H20    1 NAS
END   
HET    1VB             48
HETNAM     1VB 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfa
HETNAM   2 1VB moylphenyl)ethyl]propanamide
FORMUL      1VB    C19 H20 N4 O4 S1

RESIDUE   1VC     49
CONECT      CD1    3 CE1  CG   H1
CONECT      CE1    3 CD1  CZ   H2
CONECT      CZ     3 CE1  CE2  H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      CD2    3 CE2  CG   H5
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     4 CB   C    N    H8
CONECT      C      3 CA   O    OAT
CONECT      O      1 C
CONECT      OAT    2 C    CAA
CONECT      CAA    4 OAT  H9   H10  H11
CONECT      N      3 CA   CAU  H12
CONECT      CAU    3 N    OAB  CAN
CONECT      OAB    1 CAU
CONECT      CAN    4 CAU  CAO  H13  H14
CONECT      CAO    4 CAN  CAX  H15  H16
CONECT      CAX    3 CAO  NAQ  NAS
CONECT      NAQ    2 CAX  CAZ
CONECT      CAZ    3 NAQ  CAL  CBA
CONECT      CAL    3 CAZ  CAH  H17
CONECT      CAH    3 CAL  CAI  H18
CONECT      CAI    3 CAH  CAM  H19
CONECT      CAM    3 CAI  CBA  H20
CONECT      CBA    3 CAZ  CAM  CAY
CONECT      CAY    3 CBA  OAD  NAS
CONECT      OAD    1 CAY
CONECT      NAS    3 CAX  CAY  H21
CONECT      H1     1 CD1
CONECT      H2     1 CE1
CONECT      H3     1 CZ
CONECT      H4     1 CE2
CONECT      H5     1 CD2
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 N
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAL
CONECT      H18    1 CAH
CONECT      H19    1 CAI
CONECT      H20    1 CAM
CONECT      H21    1 NAS
END   
HET    1VC             49
HETNAM     1VC methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl
HETNAM   2 1VC ]-L-phenylalaninate
FORMUL      1VC    C21 H21 N3 O4

RESIDUE   1VD     50
CONECT      CAM    3 CAF  NBC  H1
CONECT      CAF    3 CAM  NAQ  H2
CONECT      NAQ    2 CAF  CAN
CONECT      CAN    3 NAQ  NBC  H3
CONECT      NBC    3 CAM  CAN  CAW
CONECT      CAW    3 NBC  CAJ  CAI
CONECT      CAJ    3 CAW  CAH  H4
CONECT      CAH    3 CAJ  CAV  H5
CONECT      CAI    3 CAW  CAG  H6
CONECT      CAG    3 CAI  CAV  H7
CONECT      CAV    3 CAH  CAG  CBB
CONECT      CBB    4 CAV  CAA  NAS  H8
CONECT      CAA    4 CBB  H9   H10  H11
CONECT      NAS    3 CBB  CAU  H12
CONECT      CAU    3 NAS  OAB  CAO
CONECT      OAB    1 CAU
CONECT      CAO    4 CAU  CAP  H13  H14
CONECT      CAP    4 CAO  CAX  H15  H16
CONECT      CAX    3 CAP  NAR  NAT
CONECT      NAR    2 CAX  CAZ
CONECT      CAZ    3 NAR  CAK  CBA
CONECT      CAK    3 CAZ  CAD  H17
CONECT      CAD    3 CAK  CAE  H18
CONECT      CAE    3 CAD  CAL  H19
CONECT      CAL    3 CAE  CBA  H20
CONECT      CBA    3 CAZ  CAL  CAY
CONECT      CAY    3 CBA  OAC  NAT
CONECT      OAC    1 CAY
CONECT      NAT    3 CAX  CAY  H21
CONECT      H1     1 CAM
CONECT      H2     1 CAF
CONECT      H3     1 CAN
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAG
CONECT      H8     1 CBB
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 NAS
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAK
CONECT      H18    1 CAD
CONECT      H19    1 CAE
CONECT      H20    1 CAL
CONECT      H21    1 NAT
END   
HET    1VD             50
HETNAM     1VD N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3
HETNAM   2 1VD ,4-dihydroquinazolin-2-yl)propanamide
FORMUL      1VD    C22 H21 N5 O2

RESIDUE   1VE     38
CONECT      C2     3 C6   N1   N3
CONECT      C6     3 C2   C7   N5
CONECT      C7     3 C6   O8   C9
CONECT      C10    3 C11  C9   H29
CONECT      C11    3 C10  C12  H30
CONECT      C12    3 C11  C13  H31
CONECT      C13    3 C12  C26  O14
CONECT      C15    4 C16  O14  H33  H32
CONECT      C16    3 C15  N17  N24
CONECT      C19    3 C18  C20  H34
CONECT      C21    3 C22  C20  H36
CONECT      C22    3 C21  C23  H37
CONECT      C23    3 C22  C18  N24
CONECT      C26    3 C13  C9   H38
CONECT      N1     3 C2   H28  H27
CONECT      N3     2 C2   O4
CONECT      O4     2 N3   N5
CONECT      N5     2 C6   O4
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C26
CONECT      O14    2 C13  C15
CONECT      N17    2 C16  C18
CONECT      C18    3 C19  C23  N17
CONECT      C20    3 C19  C21  H35
CONECT      N24    3 C16  C23  H25
CONECT      H29    1 C10
CONECT      H30    1 C11
CONECT      H31    1 C12
CONECT      H33    1 C15
CONECT      H32    1 C15
CONECT      H34    1 C19
CONECT      H36    1 C21
CONECT      H37    1 C22
CONECT      H38    1 C26
CONECT      H28    1 N1
CONECT      H27    1 N1
CONECT      H35    1 C20
CONECT      H25    1 N24
END   
HET    1VE             38
HETNAM     1VE (4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-y
HETNAM   2 1VE lmethoxy)phenyl]methanone
FORMUL      1VE    C17 H13 N5 O3

RESIDUE   1VF     46
CONECT      CAD    4 CAC  NAE  H1   H2
CONECT      CAC    4 CAD  NAB  H3   H4
CONECT      NAB    3 CAC  CAA  CAG
CONECT      CAA    4 NAB  H6   H7   H8
CONECT      CAG    4 NAB  CAF  H9   H10
CONECT      CAF    4 CAG  NAE  H11  H12
CONECT      NAE    3 CAD  CAF  CAH
CONECT      CAH    3 NAE  OAI  CAJ
CONECT      OAI    1 CAH
CONECT      CAJ    3 CAH  CAO  CAK
CONECT      CAO    3 CAJ  CAN  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAK    3 CAJ  CAL  H15
CONECT      CAL    3 CAK  CAM  H16
CONECT      CAM    3 CAN  CAL  CAP
CONECT      CAP    3 CAM  OAZ  CAQ
CONECT      OAZ    2 CAP  CAY
CONECT      CAY    3 OAZ  CAX  CAT
CONECT      CAX    3 CAY  CAW  H17
CONECT      CAW    3 CAX  CAV  H18
CONECT      CAV    3 CAW  CAU  H19
CONECT      CAU    3 CAV  CAT  H20
CONECT      CAT    3 CAY  CAU  CAR
CONECT      CAR    3 CAT  OAS  CAQ
CONECT      OAS    1 CAR
CONECT      CAQ    3 CAP  CAR  H21
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAO
CONECT      H14    1 CAN
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAX
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAU
CONECT      H21    1 CAQ
END   
HET    1VF             46
HETNAM     1VF 2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chrom
HETNAM   2 1VF en-4-one
FORMUL      1VF    C21 H20 N2 O3

RESIDUE   1VG     32
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  OAA  CAK
CONECT      OAA    1 CAB
CONECT      CAK    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAK  CAI  H3
CONECT      CAI    3 CAJ  CAH  H4
CONECT      CAH    3 CAI  CAG  H5
CONECT      CAG    3 CAH  CAF  H6
CONECT      CAF    3 CAK  CAG  OAE
CONECT      OAE    2 CAF  CAD
CONECT      CAD    3 CAC  OAE  CAL
CONECT      CAL    3 CAD  CAQ  CAM
CONECT      CAQ    3 CAL  CAP  H8
CONECT      CAP    3 CAQ  CAO  H9
CONECT      CAM    3 CAL  CAN  H10
CONECT      CAN    3 CAM  CAO  H11
CONECT      CAO    3 CAP  CAN  CAR
CONECT      CAR    3 CAO  NAV  NAS
CONECT      NAV    3 CAR  NAU  H12
CONECT      NAU    2 NAV  NAT
CONECT      NAT    2 NAU  NAS
CONECT      NAS    2 CAR  NAT
CONECT      H1     1 CAC
CONECT      H3     1 CAJ
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H8     1 CAQ
CONECT      H9     1 CAP
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 NAV
END   
HET    1VG             32
HETNAM     1VG 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
FORMUL      1VG    C16 H10 N4 O2

RESIDUE   1VI     60
CONECT      CAA    4 OAJ  H1   H2   H3
CONECT      OAJ    2 CAA  CAK
CONECT      CAK    3 OAJ  CAL  CAQ
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAN  H5
CONECT      CAN    3 CAM  OAC  CAO
CONECT      OAC    2 CAN  CAB
CONECT      CAB    4 OAC  H6   H7   H8
CONECT      CAO    3 CAN  CAQ  H9
CONECT      CAQ    3 CAK  CAO  CAR
CONECT      CAR    4 CAQ  CAS  H10  H11
CONECT      CAS    4 CAR  CAT  H12  H13
CONECT      CAT    3 CAS  OAP  NBC
CONECT      OAP    1 CAT
CONECT      NBC    3 CAT  CBG  H14
CONECT      CBG    3 NBC  CBF  NBH
CONECT      CBF    3 CBG  CBE  H15
CONECT      NBH    2 CBG  CBI
CONECT      CBI    3 NBH  CBD  H16
CONECT      CBD    3 CBI  CBE  H17
CONECT      CBE    3 CBF  CBD  CBB
CONECT      CBB    3 CBE  NBA  CAX
CONECT      NBA    3 CBB  CAZ  H18
CONECT      CAZ    3 NBA  SAV  NAY
CONECT      SAV    2 CAZ  CAU
CONECT      CAU    4 SAV  H19  H20  H21
CONECT      NAY    2 CAZ  CAX
CONECT      CAX    3 CBB  NAY  CAW
CONECT      CAW    3 CAX  CAE  CAI
CONECT      CAE    3 CAW  CAF  H23
CONECT      CAF    3 CAE  CAG  H24
CONECT      CAG    3 CAF  FAD  CAH
CONECT      FAD    1 CAG
CONECT      CAH    3 CAG  CAI  H25
CONECT      CAI    3 CAW  CAH  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAO
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 NBC
CONECT      H15    1 CBF
CONECT      H16    1 CBI
CONECT      H17    1 CBD
CONECT      H18    1 NBA
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H23    1 CAE
CONECT      H24    1 CAF
CONECT      H25    1 CAH
CONECT      H26    1 CAI
END   
HET    1VI             60
HETNAM     1VI 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-m
HETNAM   2 1VI ethylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanam
HETNAM   3 1VI ide
FORMUL      1VI    C26 H25 F1 N4 O3 S1

RESIDUE   1VJ     34
CONECT      C1     4 C2   H22  H24  H23
CONECT      C2     4 C1   O3   H25  H26
CONECT      C6     4 C4   O7   H28  H27
CONECT      C8     3 C13  O7   C9
CONECT      C10    3 C11  C9   H30
CONECT      C11    3 C10  C12  H31
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H32
CONECT      C14    3 C12  C16  O15
CONECT      C16    3 C14  N17  C20
CONECT      O3     2 C2   C4
CONECT      C4     3 C6   O3   O5
CONECT      O5     1 C4
CONECT      O7     2 C6   C8
CONECT      C9     3 C8   C10  H29
CONECT      O15    1 C14
CONECT      N17    2 C16  O18
CONECT      O18    2 N17  N19
CONECT      N19    2 O18  C20
CONECT      C20    3 C16  N19  N21
CONECT      N21    3 C20  H34  H33
CONECT      H22    1 C1
CONECT      H24    1 C1
CONECT      H23    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H28    1 C6
CONECT      H27    1 C6
CONECT      H30    1 C10
CONECT      H31    1 C11
CONECT      H32    1 C13
CONECT      H29    1 C9
CONECT      H34    1 N21
CONECT      H33    1 N21
END   
HET    1VJ             34
HETNAM     1VJ ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phe
HETNAM   2 1VJ noxy]ethanoate
FORMUL      1VJ    C13 H13 N3 O5

RESIDUE   1VK     21
CONECT      C2     3 C6   N1   N3
CONECT      C6     3 C2   C7   N5
CONECT      C7     3 C6   O8   C9
CONECT      C10    3 C11  C9   H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C9   H21
CONECT      N1     3 C2   H15  H16
CONECT      N3     2 C2   O4
CONECT      O4     2 N3   N5
CONECT      N5     2 C6   O4
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H15    1 N1
CONECT      H16    1 N1
END   
HET    1VK             21
HETNAM     1VK (4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone
FORMUL      1VK    C9 H7 N3 O2

RESIDUE   1VL     51
CONECT      O10    1 C8
CONECT      C8     3 O10  C7   N9
CONECT      C7     4 C8   O11  C6   H1
CONECT      O11    2 C7   H2
CONECT      N9     3 C8   C5   C12
CONECT      C5     3 N9   C4   C6
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      C6     3 C7   C5   C1
CONECT      C12    4 N9   N13  H7   H8
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15  H10  H11
CONECT      C15    4 C14  N16  H12  H13
CONECT      N16    3 C15  C17  C19
CONECT      C17    4 N16  C18  H16  H17
CONECT      C18    4 N13  C17  H18  H19
CONECT      H1     1 C7
CONECT      H2     1 O11
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      C19    4 N16  C20  H9   H14
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  O28
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C20  C24  H21
CONECT      O27    2 C24  C26
CONECT      O28    2 C23  C26
CONECT      C26    4 O27  O28  H22  H23
CONECT      H9     1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
END   
HET    1VL             51
HETNAM     1VL (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]m
HETNAM   2 1VL ethyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
FORMUL      1VL    C21 H23 N3 O4

RESIDUE   1VM     45
CONECT      N11    3 C1   H1   H2
CONECT      C1     3 N11  N2   C6
CONECT      N2     2 C1   C3
CONECT      C6     3 C1   C5   C7
CONECT      C5     3 C6   N4   C10
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N12
CONECT      N12    3 C3   H3   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  N13
CONECT      C10    3 C5   C9   H7
CONECT      N13    3 C9   C14  C17
CONECT      C14    3 N13  C18  C15
CONECT      C18    3 C14  C19  H8
CONECT      C19    3 C18  C22  C20
CONECT      C22    4 C19  H9   H10  H11
CONECT      C20    3 C19  C23  C21
CONECT      C23    4 C20  H12  H13  H14
CONECT      C21    3 C20  C15  H15
CONECT      C15    3 C14  C21  N16
CONECT      N16    2 C15  C17
CONECT      C17    3 N13  N16  C24
CONECT      C24    3 C17  N25  S28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H16
CONECT      C27    3 C26  S28  H17
CONECT      S28    2 C24  C27
CONECT      H1     1 N11
CONECT      H2     1 N11
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C18
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C21
CONECT      H16    1 C26
CONECT      H17    1 C27
END   
HET    1VM             45
HETNAM     1VM 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-
HETNAM   2 1VM yl]quinazoline-2,4-diamine
FORMUL      1VM    C20 H17 N7 S1

RESIDUE   1VN     45
CONECT      CL1    1 C8
CONECT      C8     3 CL1  C7   C9
CONECT      C7     3 C8   C6   H1
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   N11  N2
CONECT      N11    3 C1   H2   H3
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C9   C5   H4
CONECT      C5     3 C6   C10  N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N12  N2
CONECT      N12    3 C3   H5   H6
CONECT      N2     2 C1   C3
CONECT      N14    3 C9   C18  C15
CONECT      C18    3 N14  C25  N17
CONECT      C25    3 C18  N29  S26
CONECT      N29    2 C25  C28
CONECT      C28    3 N29  C27  H7
CONECT      C27    3 C28  S26  H8
CONECT      S26    2 C25  C27
CONECT      N17    2 C18  C16
CONECT      C16    3 N17  C22  C15
CONECT      C22    3 C16  C21  H9
CONECT      C21    3 C22  C24  C20
CONECT      C24    4 C21  H10  H11  H12
CONECT      C20    3 C21  C23  C19
CONECT      C23    4 C20  H13  H14  H15
CONECT      C19    3 C20  C15  H16
CONECT      C15    3 N14  C16  C19
CONECT      H1     1 C7
CONECT      H2     1 N11
CONECT      H3     1 N11
CONECT      H4     1 C10
CONECT      H5     1 N12
CONECT      H6     1 N12
CONECT      H7     1 C28
CONECT      H8     1 C27
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C19
END   
HET    1VN             45
HETNAM     1VN 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzim
HETNAM   2 1VN idazol-1-yl]quinazoline-2,4-diamine
FORMUL      1VN    C20 H16 Cl1 N7 S1

RESIDUE   1VO     45
CONECT      N12    3 C3   H1   H2
CONECT      C3     3 N12  N2   N4
CONECT      N2     2 C3   C1
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C10  C6
CONECT      C10    3 C5   C9   H3
CONECT      C9     3 C10  C8   N13
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C1     3 N2   C6   N11
CONECT      N11    3 C1   H6   H7
CONECT      N13    3 C9   C17  C14
CONECT      C17    3 N13  C22  N16
CONECT      C22    3 C17  N26  C23
CONECT      N26    2 C22  C25
CONECT      C25    3 N26  S24  H8
CONECT      S24    2 C25  C23
CONECT      C23    3 C22  S24  H9
CONECT      N16    2 C17  C15
CONECT      C15    3 N16  C21  C14
CONECT      C21    3 C15  C20  H10
CONECT      C20    3 C21  C28  C19
CONECT      C28    4 C20  H11  H12  H13
CONECT      C19    3 C20  C27  C18
CONECT      C27    4 C19  H14  H15  H16
CONECT      C18    3 C19  C14  H17
CONECT      C14    3 N13  C15  C18
CONECT      H1     1 N12
CONECT      H2     1 N12
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 N11
CONECT      H7     1 N11
CONECT      H8     1 C25
CONECT      H9     1 C23
CONECT      H10    1 C21
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C18
END   
HET    1VO             45
HETNAM     1VO 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-
HETNAM   2 1VO yl]quinazoline-2,4-diamine
FORMUL      1VO    C20 H17 N7 S1

RESIDUE   1VP     51
CONECT      C5     3 C4   O    N
CONECT      C4     4 C5   C3   H19  H20
CONECT      C3     3 C4   C16  C2
CONECT      C16    3 C3   C17  H23
CONECT      C17    3 C16  C    H24
CONECT      C      3 C17  C1   H25
CONECT      C1     3 C    C2   H22
CONECT      C2     3 C3   C1   H21
CONECT      O      1 C5
CONECT      N      3 C5   C6   H18
CONECT      C6     4 N    C7   H16  H17
CONECT      C7     3 C6   O1   N1
CONECT      O1     1 C7
CONECT      O2     1 C13
CONECT      C13    3 O2   C14  N2
CONECT      C14    4 C13  H12  H13  H14
CONECT      N2     3 C13  C12  H11
CONECT      C12    4 N2   C11  H9   H10
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H5   H6
CONECT      C9     4 C10  C8   H3   H4
CONECT      C8     4 C9   N1   C15  H2
CONECT      N1     3 C7   C8   H15
CONECT      C15    3 C8   O3   O4
CONECT      O3     1 C15
CONECT      O4     2 C15  H1
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C
CONECT      H22    1 C1
CONECT      H21    1 C2
CONECT      H18    1 N
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H11    1 N2
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H2     1 C8
CONECT      H15    1 N1
CONECT      H1     1 O4
END   
HET    1VP             51
HETNAM     1VP N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
FORMUL      1VP    C18 H25 N3 O5

RESIDUE   1VQ     26
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1   H1   H2
CONECT      C1     4 O3   C2   H3   H4
CONECT      C2     4 C1   N2   H5   H6
CONECT      N3     2 C4   C5
CONECT      N4     3 C3   O4   O5
CONECT      C3     3 N4   C4   N2
CONECT      C4     3 N3   C3   H7
CONECT      C5     3 N3   C6   N2
CONECT      C6     4 C5   H8   H9   H10
CONECT      N2     3 C2   C3   C5
CONECT      O4     1 N4
CONECT      O5     1 N4
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
END   
HET    1VQ             26
HETNAM     1VQ 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate
FORMUL      1VQ    C6 H10 N4 O5 S1

RESIDUE   1VR     22
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   H    H1
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   H3   H4   H5
CONECT      CD1    4 CG   H6   H7   H8
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HG     1 CG
CONECT      H3     1 CD2
CONECT      H4     1 CD2
CONECT      H5     1 CD2
CONECT      H6     1 CD1
CONECT      H7     1 CD1
CONECT      H8     1 CD1
CONECT      HXT    1 OXT
END   
HET    1VR             22
HETSYN     1VR beta-3-homovaline
HETNAM     1VR (3R)-3-amino-4-methylpentanoic acid
FORMUL      1VR    C6 H13 N1 O2

RESIDUE   1VS     58
CONECT      C01    3 C02  C06  C08
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      S      2 C07  C15
CONECT      C07    3 S    C08  H6
CONECT      C08    3 C01  C07  C09
CONECT      C09    3 C08  C10  C15
CONECT      C10    3 C09  N01  O3
CONECT      N01    3 C10  C12  H7
CONECT      C12    4 N01  C11  H8   H9
CONECT      C11    4 C12  H10  H11  H12
CONECT      O3     1 C10
CONECT      C15    3 S    C09  N02
CONECT      N02    3 C15  C13  H13
CONECT      C13    3 N02  C1   O11
CONECT      C1     4 C13  N12  H14  H15
CONECT      N12    3 C1   C14  H16
CONECT      C14    4 N12  C23  H18  H19
CONECT      C23    4 C14  C18  H20  H21
CONECT      O11    1 C13
CONECT      C16    3 C17  N    C
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C23  C17  C19
CONECT      C19    3 C18  N    H22
CONECT      N      3 C16  C19  H23
CONECT      C20    3 C17  C21  H24
CONECT      C21    3 C20  C22  H25
CONECT      C22    3 C21  C    H26
CONECT      C      3 C16  C22  H27
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 N01
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N02
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 N12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C19
CONECT      H23    1 N
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C
END   
HET    1VS             58
HETNAM     1VS N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-p
HETNAM   2 1VS henylthiophene-3-carboxamide
FORMUL      1VS    C25 H26 N4 O2 S1

RESIDUE   1VT     61
CONECT      C01    3 C02  C09  C19
CONECT      C02    3 C01  O01  N01
CONECT      O01    1 C02
CONECT      N01    3 C02  C1   H1
CONECT      C1     4 N01  C03  H2   H3
CONECT      C03    3 C1   C04  C08
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C03  C07  H8
CONECT      C09    3 C01  N    S
CONECT      N      3 C09  C10  H9
CONECT      C10    3 N    O    C11
CONECT      O      1 C10
CONECT      C11    4 C10  C2   H10  H11
CONECT      C2     4 C11  N23  H12  H13
CONECT      N23    3 C2   C25  H14
CONECT      C25    4 N23  C12  H16  H17
CONECT      C12    3 C25  C13  C17
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C12  C16  H22
CONECT      S      2 C09  C18
CONECT      C18    3 S    C19  H23
CONECT      C19    3 C01  C18  C20
CONECT      C20    3 C19  C21  C
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C    H27
CONECT      C      3 C20  C24  H28
CONECT      H1     1 N01
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 N
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 N23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C
END   
HET    1VT             61
HETNAM     1VT N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthioph
HETNAM   2 1VT ene-3-carboxamide
FORMUL      1VT    C28 H27 N3 O2 S1

RESIDUE   1VU     92
CONECT      O14    1 P2
CONECT      P2     4 O14  O15  O16  O13
CONECT      O15    2 P2   H1
CONECT      O16    2 P2   H2
CONECT      O13    2 P2   C23
CONECT      C23    4 O13  C22  C15  H3
CONECT      C22    4 C23  O12  C16  H4
CONECT      O12    2 C22  H5
CONECT      C16    4 C22  N2   O11  H6
CONECT      N2     3 C16  C21  C17
CONECT      C21    3 N2   N6   C18
CONECT      N6     2 C21  C20
CONECT      C20    3 N6   N5   H7
CONECT      N5     2 C20  C19
CONECT      C19    3 N5   N4   C18
CONECT      N4     3 C19  H8   H9
CONECT      C18    3 C21  C19  N3
CONECT      N3     2 C18  C17
CONECT      C17    3 N2   N3   H10
CONECT      O11    2 C16  C15
CONECT      C15    4 C23  O11  C14  H11
CONECT      C14    4 C15  O10  H12  H13
CONECT      O10    2 C14  P1
CONECT      P1     4 O10  O8   O9   O7
CONECT      O8     2 P1   H14
CONECT      O9     1 P1
CONECT      O7     2 P1   P
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     1 P
CONECT      O6     2 P    H15
CONECT      O4     2 P    C13
CONECT      C13    4 O4   C10  H16  H17
CONECT      C10    4 C13  C11  C12  C9
CONECT      C11    4 C10  H18  H19  H20
CONECT      C12    4 C10  H21  H22  H23
CONECT      C9     4 C10  O3   C8   H24
CONECT      O3     2 C9   H25
CONECT      C8     3 C9   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C7   H26
CONECT      C7     4 N1   C6   H27  H28
CONECT      C6     4 C7   C5   H29  H30
CONECT      C5     3 C6   O1   N
CONECT      O1     1 C5
CONECT      N      3 C5   C4   H31
CONECT      C4     4 N    C3   H32  H33
CONECT      C3     4 C4   S    H34  H35
CONECT      S      2 C3   C2
CONECT      C2     3 S    O    C1
CONECT      O      1 C2
CONECT      C1     4 C2   C    H36  H37
CONECT      C      4 C1   H38  H39  H40
xxCONECT      H1     1 O15
xxCONECT      H2     1 O16
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 O12
CONECT      H6     1 C16
CONECT      H7     1 C20
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H10    1 C17
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
xxCONECT      H14    1 O8
xxCONECT      H15    1 O6
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C9
CONECT      H25    1 O3
CONECT      H26    1 N1
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 N
CONECT      H32    1 C4
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C
CONECT      H39    1 C
CONECT      H40    1 C
END   
HET    1VU             92
HETNAM     1VU propionyl Coenzyme A
FORMUL      1VU    C24 H40 N7 O17 P3 S1

RESIDUE   1VV     59
CONECT      C16    3 C17  C15  H1
CONECT      C17    3 C16  C18  H2
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C21  H4
CONECT      C15    3 C16  C19  H5
CONECT      C18    3 C17  C13  H6
CONECT      C2     3 C3   C1   H7
CONECT      C21    3 C4   C5   H8
CONECT      C19    3 C15  C13  C12
CONECT      C13    3 C18  C19  C14
CONECT      C1     3 C2   C5   C9
CONECT      C5     3 C21  C1   C6
CONECT      C12    3 C19  N11  O22
CONECT      C14    3 C13  N11  O20
CONECT      C23    3 C25  N7   O24
CONECT      C31    3 C29  O32  O33
CONECT      C9     4 C1   C8   H9   H10
CONECT      C27    4 C28  C26  H11  H12
CONECT      C28    4 C27  C30  H13  H14
CONECT      C26    4 C27  C25  H15  H16
CONECT      C30    4 C28  C29  H17  H18
CONECT      C8     4 C9   N7   H19  H20
CONECT      C6     4 C5   C10  N7   H21
CONECT      C25    4 C23  C26  C29  H22
CONECT      C29    4 C31  C30  C25  H23
CONECT      C10    4 C6   N11  H24  H25
CONECT      N11    3 C12  C14  C10
CONECT      N7     3 C23  C8   C6
CONECT      O22    1 C12
CONECT      O20    1 C14
CONECT      O24    1 C23
CONECT      O32    1 C31
CONECT      O33    2 C31  H26
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C2
CONECT      H8     1 C21
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C6
CONECT      H22    1 C25
CONECT      H23    1 C29
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 O33
END   
HET    1VV             59
HETNAM     1VV (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-
HETNAM   2 1VV 2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}c
HETNAM   3 1VV yclohexanecarboxylic acid
FORMUL      1VV    C26 H26 N2 O5

RESIDUE   1VW     61
CONECT      C5     4 C6   C3   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C11    3 C9   N12  N15
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C11  C8   C3   H9
CONECT      C3     4 C5   C9   C2   H10
CONECT      O1     1 C2
CONECT      C2     3 C3   O1   N16
CONECT      N12    3 C11  N13  H11
CONECT      N13    2 N12  N14
CONECT      N14    2 N13  N15
CONECT      N15    2 C11  N14
CONECT      N16    3 C2   C17  C25
CONECT      C17    4 N16  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C19  C23  H19
CONECT      C25    4 N16  C20  C27  H20
CONECT      C27    4 C25  N28  H21  H22
CONECT      N28    3 C27  C29  C37
CONECT      C29    3 N28  O30  C31
CONECT      O30    1 C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C33  C35  H25
CONECT      C35    3 C34  C36  H26
CONECT      C36    3 C31  C35  C37
CONECT      C37    3 N28  C36  O38
CONECT      O38    1 C37
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C3
CONECT      H11    1 N12
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C35
END   
HET    1VW             61
HETNAM     1VW 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]car
HETNAM   2 1VW bonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-is
HETNAM   3 1VW oindole-1,3(2H)-dione
FORMUL      1VW    C26 H26 N6 O3

RESIDUE   1VX     63
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C11  C7
CONECT      C11    4 C6   C13  N10  H3
CONECT      C7     3 C6   C8   C2
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   N10  H6   H7
CONECT      C13    4 C11  N14  H8   H9
CONECT      C3     3 C4   C2   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C7   C3   C1
CONECT      N10    3 C11  C9   C24
CONECT      N14    3 C13  C15  C22
CONECT      C15    4 N14  C16  H14  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 N14  C21  O23
CONECT      O23    1 C22
CONECT      C24    3 N10  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C28  C32  H20
CONECT      C28    4 C26  C29  H21  H22
CONECT      C29    4 C28  C30  H23  H24
CONECT      C30    4 C29  C31  H25  H26
CONECT      C31    4 C30  C32  H27  H28
CONECT      C32    4 C26  C31  C34  H29
CONECT      C34    3 C32  O35  O36
CONECT      O35    2 C34  H30
CONECT      O36    1 C34
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 O35
END   
HET    1VX             63
HETNAM     1VX (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoi
HETNAM   2 1VX ndol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbo
HETNAM   3 1VX nyl}cyclohexanecarboxylic acid
FORMUL      1VX    C27 H30 N2 O4

RESIDUE   1VY     39
CONECT      O7     2 C7   H17
CONECT      C7     3 O7   C6   N8
CONECT      C6     3 C7   C9   N5
CONECT      C9     4 C6   H1   H2   H3
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H5
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     3 C7   C8A  C1'
CONECT      C1'    4 N8   C2'  H6   H7
CONECT      C2'    4 C1'  O2'  C3'  H8
CONECT      O2'    2 C2'  H9
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 C3'  H11
CONECT      C4'    4 C3'  O4'  C5'  H12
CONECT      O4'    2 C4'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  H16
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C1'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C4'
CONECT      H13    1 O4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 O5'
CONECT      H17    1 O7
END   
HET    1VY             39
HETNAM     1VY 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropter
HETNAM   2 1VY idin-8(2H)-yl)-D-ribitol
FORMUL      1VY    C12 H16 N4 O7

RESIDUE   1VZ     57
CONECT      CAN    4 CAG  NAX  H1   H2
CONECT      CAG    4 CAN  CAH  H3   H4
CONECT      CAH    4 CAG  CAO  H5   H6
CONECT      CAO    4 CAH  NAX  H7   H8
CONECT      NAX    3 CAN  CAO  CAU
CONECT      CAU    4 NAX  CAK  CAJ  H10
CONECT      CAK    4 CAU  CAR  H11  H12
CONECT      CAR    4 CAK  NAW  H13  H14
CONECT      CAJ    4 CAU  CAQ  H15  H16
CONECT      CAQ    4 CAJ  NAW  H17  H18
CONECT      NAW    3 CAR  CAQ  CAT
CONECT      CAT    3 NAW  CAD  CAC
CONECT      CAD    3 CAT  CAB  H19
CONECT      CAB    3 CAD  CAS  H20
CONECT      CAC    3 CAT  CAA  H21
CONECT      CAA    3 CAC  CAS  H22
CONECT      CAS    3 CAB  CAA  CAI
CONECT      CAI    4 CAS  CAP  H23  H24
CONECT      CAP    4 CAI  NAV  H25  H26
CONECT      NAV    3 CAP  CAL  CAM
CONECT      CAL    4 NAV  CAE  H28  H29
CONECT      CAE    4 CAL  CAF  H30  H31
CONECT      CAF    4 CAE  CAM  H32  H33
CONECT      CAM    4 NAV  CAF  H34  H35
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H10    1 CAU
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAD
CONECT      H20    1 CAB
CONECT      H21    1 CAC
CONECT      H22    1 CAA
CONECT      H23    1 CAI
CONECT      H24    1 CAI
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H28    1 CAL
CONECT      H29    1 CAL
CONECT      H30    1 CAE
CONECT      H31    1 CAE
CONECT      H32    1 CAF
CONECT      H33    1 CAF
CONECT      H34    1 CAM
CONECT      H35    1 CAM
END   
HET    1VZ             57
HETNAM     1VZ 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phen
HETNAM   2 1VZ yl}piperidine
FORMUL      1VZ    C21 H33 N3

RESIDUE   1W0     38
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C5   C8   C12  N15
CONECT      C8     4 C7   C9   H3   H4
CONECT      C17    3 C22  C3   C18
CONECT      C20    3 N19  N21  H5
CONECT      C22    3 C17  N21  H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C17  C2
CONECT      C9     4 C8   O10  H9   H10
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H11  H12
CONECT      C12    4 C7   C11  O13  H13
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15  N16
CONECT      N15    2 C7   C14
CONECT      N16    3 C14  H14  H15
CONECT      C18    3 C17  N19  H16
CONECT      N19    2 C20  C18
CONECT      N21    2 C20  C22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N16
CONECT      H15    1 N16
CONECT      H16    1 C18
END   
HET    1W0             38
HETNAM     1W0 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetra
HETNAM   2 1W0 hydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
FORMUL      1W0    C16 H16 N4 O2

RESIDUE   1W1     41
CONECT      C4     3 C3   N5   N7
CONECT      C6     3 C1   N5   H1
CONECT      C8     4 N7   C9   H2   H3
CONECT      C10    4 C17  C9   C11  N15
CONECT      C17    3 C10  C22  C18
CONECT      C20    3 C21  C19  F24
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  F23
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C2   C25
CONECT      N5     2 C4   C6
CONECT      N7     3 C4   C8   C12
CONECT      C9     4 C8   C10  H7   H8
CONECT      C11    4 C10  C12  O13  H9
CONECT      C12    4 N7   C11  H10  H11
CONECT      O13    2 C11  C14
CONECT      C14    3 O13  N15  N16
CONECT      N15    2 C10  C14
CONECT      N16    3 C14  H12  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      F23    1 C22
CONECT      F24    1 C20
CONECT      C25    2 C3   N26
CONECT      N26    1 C25
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C21
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    1W1             41
HETNAM     1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-
HETNAM   2 1W1 tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-
HETNAM   3 1W1 3-carbonitrile
FORMUL      1W1    C18 H15 F2 N5 O1

RESIDUE   1W2     41
CONECT      C4     3 C3   N5   N7
CONECT      C6     3 C1   N5   H1
CONECT      C8     4 N7   C9   H2   H3
CONECT      C10    4 C9   C11  O15  H4
CONECT      C17    3 C22  C11  C18
CONECT      C20    3 C21  C19  F24
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C17  C21  F23
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C2   C25
CONECT      N5     2 C4   C6
CONECT      N7     3 C4   C8   C12
CONECT      C9     4 C8   C10  H8   H9
CONECT      C11    4 C10  C17  C12  N13
CONECT      C12    4 N7   C11  H10  H11
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  O15  N16
CONECT      O15    2 C10  C14
CONECT      N16    3 C14  H12  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      F23    1 C22
CONECT      F24    1 C20
CONECT      C25    2 C3   N26
CONECT      N26    1 C25
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C21
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    1W2             41
HETNAM     1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-
HETNAM   2 1W2 tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-
HETNAM   3 1W2 3-carbonitrile
FORMUL      1W2    C18 H15 F2 N5 O1

RESIDUE   1W3     42
CONECT      CAC    4 CAR  H1   H2   H3
CONECT      CAR    3 CAC  CAX  CAU
CONECT      CAX    3 CAR  CAJ  CAW
CONECT      CAJ    3 CAX  CAI  H4
CONECT      CAI    3 CAJ  CAQ  H5
CONECT      CAQ    3 CAI  OAE  CAM
CONECT      OAE    2 CAQ  H6
CONECT      CAM    3 CAQ  CAW  H7
CONECT      CAW    3 CAX  CAM  OAN
CONECT      OAN    2 CAW  CAV
CONECT      CAV    3 OAN  OAD  CAU
CONECT      OAD    1 CAV
CONECT      CAU    3 CAR  CAV  CAH
CONECT      CAH    3 CAU  CAG  H8
CONECT      CAG    3 CAH  CAS  H9
CONECT      CAS    3 CAG  CAK  CAL
CONECT      CAK    3 CAS  CAO  H10
CONECT      CAO    3 CAK  CAA  CAT
CONECT      CAA    4 CAO  H11  H12  H13
CONECT      CAT    3 CAO  OAF  CAP
CONECT      OAF    2 CAT  H14
CONECT      CAP    3 CAT  CAB  CAL
CONECT      CAB    4 CAP  H15  H16  H17
CONECT      CAL    3 CAS  CAP  H18
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 OAE
CONECT      H7     1 CAM
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAK
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 OAF
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAL
END   
HET    1W3             42
HETSYN     1W3 (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl
HETSYN   2 1W3 -2H-chromen-2-one
HETNAM     1W3 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)etheny
HETNAM   2 1W3 l]-4-methyl-2H-chromen-2-one
FORMUL      1W3    C20 H18 O4

RESIDUE   1W4     54
CONECT      C1     3 O2   C3   S1
CONECT      O2     1 C1
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C3   C7   H3
CONECT      N9     3 C5   C10  C11
CONECT      C10    4 N9   H4   H5   H6
CONECT      C11    4 N9   H7   H8   H9
CONECT      C12    3 C7   C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  O28
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C14  C18  H13
CONECT      C26    4 C16  H14  H15  H16
CONECT      C27    4 C18  H17  H18  H19
CONECT      O28    2 C17  H20
CONECT      S1     2 C1   C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 O28
CONECT      C2     3 S1   C9   C23
CONECT      C9     3 C2   C20  H21
CONECT      C20    3 C9   C21  H22
CONECT      C21    3 C20  C22  F1
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C2   C22  H24
CONECT      F1     1 C21
CONECT      H21    1 C9
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C23
END   
HET    1W4             54
HETNAM     1W4 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydrox
HETNAM   2 1W4 y-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
FORMUL      1W4    C25 H24 F1 N1 O2 S1

RESIDUE   1W5     37
CONECT      N      3 C5   ON1  ON2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   O2   N3
CONECT      O2     2 C2   H15
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 N    C4   C6
CONECT      C6     3 C1   C5   H4
CONECT      C1'    4 C1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 P    C5'
CONECT      ON1    1 N
CONECT      ON2    1 N
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H15    1 O2
END   
HET    1W5             37
HETNAM     1W5 (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhy
HETNAM   2 1W5 dro-2-deoxy-5-O-phosphono-D-erythro-pentitol
FORMUL      1W5    C10 H14 N3 O9 P1

RESIDUE   1W6     38
CONECT      O12    1 C12
CONECT      C12    3 O12  C26  N13
CONECT      C26    3 C12  S27  N30
CONECT      S27    2 C26  C28
CONECT      C28    3 S27  C34  C29
CONECT      C34    3 C28  C33  H1
CONECT      C33    3 C34  C32  H2
CONECT      C32    3 C33  C31  H3
CONECT      C31    3 C32  C29  H4
CONECT      C29    3 C28  C31  N30
CONECT      N30    2 C26  C29
CONECT      N13    3 C12  C14  H5
CONECT      C14    3 N13  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  O19  N20
CONECT      O19    1 C19
CONECT      N20    3 C19  C21  H8
CONECT      C21    3 N20  O22  O21
CONECT      O22    1 C21
CONECT      O21    2 C21  C37
CONECT      C37    4 O21  C38  H9   H10
CONECT      C38    4 C37  H11  H12  H13
CONECT      H1     1 C34
CONECT      H2     1 C33
CONECT      H3     1 C32
CONECT      H4     1 C31
CONECT      H5     1 N13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 N20
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C38
CONECT      H12    1 C38
CONECT      H13    1 C38
END   
HET    1W6             38
HETNAM     1W6 ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophe
HETNAM   2 1W6 n-3-yl}carbonyl)carbamate
FORMUL      1W6    C16 H13 N3 O4 S2

RESIDUE   1W7     44
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C7   C9
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C7   N1
CONECT      C7     3 C2   C5   H3
CONECT      C8     4 N2   H4   H5   H6
CONECT      C9     4 C2   C12  H7   H8
CONECT      C10    3 C11  C18  H9
CONECT      C11    3 C10  C19  C20
CONECT      C12    4 C9   C13  H10  H11
CONECT      C13    3 C12  N2   O2
CONECT      C15    4 C16  S1   H12  H13
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H14
CONECT      C18    3 C10  C16  H15
CONECT      C19    3 C11  C17  H16
CONECT      N1     3 C5   S1   H17
CONECT      N2     3 C1   C8   C13
CONECT      O1     1 S1
CONECT      O2     1 C13
CONECT      O3     1 S1
CONECT      S1     4 C15  N1   O1   O3
CONECT      C20    4 C11  H18  H19  H20
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N1
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
END   
HET    1W7             44
HETNAM     1W7 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4
HETNAM   2 1W7 -methylphenyl)methanesulfonamide
FORMUL      1W7    C18 H20 N2 O3 S1

RESIDUE   1W8     60
CONECT      N      2 O    C2
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      O      2 N    C1
CONECT      C1     4 C    O   H11C H12C
CONECT      N1     2 C3   S
CONECT      O1     1 C5
CONECT      S1     2 C7   C11
CONECT      C2     3 N    C3   C5
CONECT      N2     2 C3   C4
CONECT      O2     1 C8
CONECT      S2     2 C10  C12
CONECT      C3     3 N1   C2   N2
CONECT      N3     3 C4  H31N H32N
CONECT      O3     1 C21
CONECT      S3     2 C12  C14
CONECT      C4     3 N2   N3   S
CONECT      N4     3 C5   C6   H4
CONECT      O4     2 C21  HA
CONECT      C5     3 O1   C2   N4
CONECT      N5     3 C7   C8   C9
CONECT      C6     4 N4   C7   C8   H6
CONECT      N6     2 C12  C13
CONECT      C7     4 S1   N5   C6   H7
CONECT      N7     3 C17  C18  C20
CONECT      C8     3 O2   N5   C6
CONECT      C9     3 N5   C10  C21
CONECT      C10    3 S2   C9   C11
CONECT      C11    4 S1   C10 H111 H112
CONECT      C12    3 S2   S3   N6
CONECT      C13    3 N6   C14  C15
CONECT      C14    3 S3   C13  H14
CONECT      C15    3 C13  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N7   C16  H17
CONECT      C18    3 N7   C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    4 N7  H201 H202 H203
CONECT      C21    3 O3   O4   C9
CONECT      S      2 N1   C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H14    1 C14
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      HA     1 O4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
END   
HET    1W8             60
HETNAM     1W8 Ceftaroline
FORMUL      1W8    C22 H21 N8 O5 S4 1+

RESIDUE   1W9     37
CONECT      C      3 O    CA   OXT
CONECT      N      2 CA   C4A
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H1
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H2
CONECT      CA     4 C    N    CB   H3
CONECT      CB     4 CA   OG   H4   H5
CONECT      OG     2 CB   H6
CONECT      O1P    2 P    H7
CONECT      C2A    4 C2   H8   H9   H10
CONECT      O2P    2 P    H11
CONECT      O3P    1 P
CONECT      C4A    3 N    C4   H12
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H13  H14
CONECT      OXT    2 C    H15
CONECT      H1     1 O3
CONECT      H2     1 C6
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 OG
xxCONECT      H7     1 O1P
CONECT      H8     1 C2A
CONECT      H9     1 C2A
CONECT      H10    1 C2A
xxCONECT      H11    1 O2P
CONECT      H12    1 C4A
CONECT      H13    1 C5A
CONECT      H14    1 C5A
CONECT      H15    1 OXT
END   
HET    1W9             37
HETNAM     1W9 (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)
HETNAM   2 1W9 pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic aci
HETNAM   3 1W9 d
FORMUL      1W9    C11 H15 N2 O8 P1

RESIDUE   1WA     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   N9
CONECT      N5     3 C4   C6   C7
CONECT      C6     3 N1   N5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     3 N5   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
xxCONECT     HOP3    1 OP3
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
CONECT      HO6    1 O6
END   
HET    1WA             39
HETNAM     1WA 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 1WA ranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8
HETNAM   3 1WA -diium
FORMUL      1WA    C10 H16 N5 O7 P1 2+

RESIDUE   1WB     22
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  H1
CONECT      CO2    3 C1   CM2  H2
CONECT      CM1    3 CO1  CZ   CCC
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  H3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM   H4   H5   H6
CONECT      O1     1 CC
CONECT      O2     2 CC   H7
CONECT      CCC    3 CM1  O11  O22
CONECT      O11    2 CCC  H8
CONECT      O22    1 CCC
CONECT      H1     1 CO1
CONECT      H2     1 CO2
CONECT      H3     1 CZ
CONECT      H4     1 CV
CONECT      H5     1 CV
CONECT      H6     1 CV
CONECT      H7     1 O2
CONECT      H8     1 O11
END   
HET    1WB             22
HETNAM     1WB 5-methoxybenzene-1,3-dicarboxylic acid
FORMUL      1WB    C9 H8 O5

RESIDUE   1WC     22
CONECT      C1     4 C2   H16  H17  H15
CONECT      C2     3 C1   C7   N3
CONECT      C6     3 C7   N5   H18
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C9   H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C11  C13  H22
CONECT      C13    3 C8   C12  CL1
CONECT      N3     3 C2   N5   H4
CONECT      N5     2 C6   N3
CONECT      C9     3 C8   C10  H19
CONECT      CL1    1 C13
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H15    1 C1
CONECT      H18    1 C6
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H4     1 N3
CONECT      H19    1 C9
END   
HET    1WC             22
HETNAM     1WC 4-(2-chlorophenyl)-5-methyl-1H-pyrazole
FORMUL      1WC    C10 H9 Cl1 N2

RESIDUE   1WD     15
CONECT      O10    2 C8   H1
CONECT      C8     3 O10  O9   C3
CONECT      O9     1 C8
CONECT      C3     3 C8   N4   C2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C3   C1   S7
CONECT      S7     2 C2   H5
CONECT      H1     1 O10
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 S7
END   
HET    1WD             15
HETNAM     1WD 3-sulfanylpyridine-2-carboxylic acid
FORMUL      1WD    C6 H5 N1 O2 S1

RESIDUE   1WE     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      4 CA   H5   H6   H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H10
CONECT      CD2    3 CG   CE2  H11
CONECT      CE1    3 CD1  CZ   H12
CONECT      CE2    3 CD2  CZ   H13
CONECT      CZ     3 CE1  CE2  H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CE1
CONECT      H13    1 CE2
CONECT      H14    1 CZ
END   
HET    1WE             23
HETSYN     1WE Dextroamphetamine; D-amphetamine; Dexamphetamine; Dexed
HETSYN   2 1WE rine; Dextrostat
HETNAM     1WE (2S)-1-phenylpropan-2-amine
FORMUL      1WE    C9 H13 N

RESIDUE   1WF     27
CONECT      C      4 CA   H1   H2   H3
CONECT      OH     2 CZ   H4
CONECT      CZ     3 OH   CE1  CE2
CONECT      CE1    3 CZ   CD1  H5
CONECT      CD1    3 CE1  CG   H6
CONECT      CE2    3 CZ   CD2  H7
CONECT      CD2    3 CE2  CG   H8
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   H9   H10
CONECT      CA     4 C    CB   N    H11
CONECT      N      3 CA   C10  H12
CONECT      C10    4 N    H14  H15  H16
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 OH
CONECT      H5     1 CE1
CONECT      H6     1 CD1
CONECT      H7     1 CE2
CONECT      H8     1 CD2
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CA
CONECT      H12    1 N
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
END   
HET    1WF             27
HETSYN     1WF 4-Hydroxymethamphetamine
HETNAM     1WF 4-[(2S)-2-(methylamino)propyl]phenol
FORMUL      1WF    C10 H15 N1 O1

RESIDUE   1WG     14
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C10
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  O09  C10
CONECT      O09    2 C08  H3
CONECT      C10    3 C02  C08  H4
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 O09
CONECT      H4     1 C10
END   
HET    1WG             14
HETSYN     1WG 2,5-dihydroxybenzoquinone
HETNAM     1WG 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
FORMUL      1WG    C6 H4 O4

RESIDUE   1WH     44
CONECT      C      3 C7A  N2   O2
CONECT      C7A    3 C    C2   C3A
CONECT      N      3 C1   H1   H2
CONECT      C1     4 N    C3   H4   H5
CONECT      C2     3 C7A  C3   C14
CONECT      C3     3 C1   C2   C5
CONECT      C4     4 C5   H6   H7   H8
CONECT      C5     3 C3   C4   N1
CONECT      N1     2 C5   C3A
CONECT      C3A    3 C7A  N1   C6
CONECT      C6     4 C3A  N2   H9   H10
CONECT      N2     3 C    C6   C7
CONECT      C7     4 N2   C8   H11  H12
CONECT      C8     4 C7   O1   H13  H14
CONECT      O1     2 C8   C10
CONECT      C10    4 O1   H15  H16  H17
CONECT      C14    3 C2   C15  C19
CONECT      C15    3 C14  CL   C16
CONECT      CL     1 C15
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C14  C18  H20
CONECT      O2     1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
END   
HET    1WH             44
HETNAM     1WH 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy
HETNAM   2 1WH l)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
FORMUL      1WH    C18 H19 Cl2 N3 O2

RESIDUE   1WJ     53
CONECT      C1     3 C2   C8   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6   C8
CONECT      C6     4 C5   C7   H2   H3
CONECT      C7     4 C6   C24  H4   H5
CONECT      C8     3 C1   C5   N9
CONECT      C13    3 C1   N12  O14
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  H6   H7
CONECT      N12    3 C13  C10  H8
CONECT      O14    1 C13
CONECT      N15    3 C3   C17  H9
CONECT      N16    2 C4   C17
CONECT      C17    3 N15  N16  N18
CONECT      N18    3 C17  C19  H11
CONECT      C19    4 N18  H12  H13  H14
CONECT      C20    4 O21  O23  C27  H15
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H16  H17  H18
CONECT      O23    2 C20  C24
CONECT      C24    4 C7   O23  C25  H19
CONECT      C25    4 C24  O26  C27  H20
CONECT      O26    2 C25  H21
CONECT      C27    4 C20  C25  O28  H22
CONECT      O28    2 C27  C
CONECT      C      4 O28  H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N11
CONECT      H7     1 N11
CONECT      H8     1 N12
CONECT      H9     1 N15
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 O26
CONECT      H22    1 C27
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    1WJ             53
HETNAM     1WJ methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-
HETNAM   2 1WJ imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-b
HETNAM   3 1WJ eta-D-ribo-hexofuranoside
FORMUL      1WJ    C18 H24 N6 O5

RESIDUE   1WK     50
CONECT      C1     3 C2   C8   C9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6   C8
CONECT      C6     4 C5   C7   H2   H3
CONECT      C7     4 C6   C24  H4   H5
CONECT      C8     3 C1   C5   N10
CONECT      C9     3 C1   N13  O14
CONECT      N10    2 C8   C11
CONECT      C11    3 N10  N12  N13
CONECT      N12    3 C11  H6   H7
CONECT      N13    3 C9   C11  H8
CONECT      O14    1 C9
CONECT      N15    3 C3   C17  H9
CONECT      N16    2 C4   C17
CONECT      C17    3 N15  N16  N18
CONECT      N18    3 C17  C19  H11
CONECT      C19    4 N18  H12  H13  H14
CONECT      C20    4 O21  C22  C26  H15
CONECT      O21    2 C20  H16
CONECT      C22    4 C20  O23  C24  H17
CONECT      O23    2 C22  H18
CONECT      C24    4 C7   C22  O25  H19
CONECT      O25    2 C24  C26
CONECT      C26    4 C20  O25  O27  H20
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  H21  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N12
CONECT      H7     1 N12
CONECT      H8     1 N13
CONECT      H9     1 N15
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 O21
CONECT      H17    1 C22
CONECT      H18    1 O23
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
END   
HET    1WK             50
HETNAM     1WK methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-
HETNAM   2 1WK imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-
HETNAM   3 1WK hexofuranoside
FORMUL      1WK    C17 H22 N6 O5

RESIDUE   1WL     50
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H1
CONECT      O04    2 N03  H2
CONECT      C05    4 C02  N06  C26  H3
CONECT      N06    3 C05  C07  H4
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  H9   H10
CONECT      C22    3 C20  C23  H11
CONECT      C23    3 C17  C22  H12
CONECT      C24    3 C12  C25  H13
CONECT      C25    3 C09  C24  H14
CONECT      C26    4 C05  C27  H15  H16
CONECT      C27    3 C26  N28  C31
CONECT      N28    3 C27  C29  H17
CONECT      C29    3 N28  N30  H18
CONECT      N30    2 C29  C31
CONECT      C31    3 C27  N30  H20
CONECT      H1     1 N03
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 N06
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 N28
CONECT      H18    1 C29
CONECT      H20    1 C31
END   
HET    1WL             50
HETNAM     1WL Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}
HETNAM   2 1WL -N-hydroxy-L-histidinamide
FORMUL      1WL    C23 H19 N5 O3

RESIDUE   1WM     55
CONECT      O01    2 N02  H1
CONECT      N02    3 O01  C03  H2
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  N06  C26  H3
CONECT      N06    3 C05  C07  H4
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  H9   H10
CONECT      C22    3 C20  C23  H11
CONECT      C23    3 C17  C22  H12
CONECT      C24    3 C12  C25  H13
CONECT      C25    3 C09  C24  H14
CONECT      C26    4 C05  O27  C29  H15
CONECT      O27    2 C26  H16
CONECT      C29    3 C26  C30  C35
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  O33  C34
CONECT      O33    2 C32  H19
CONECT      C34    3 C32  C35  H20
CONECT      C35    3 C29  C34  H21
CONECT      H1     1 O01
CONECT      H2     1 N02
CONECT      H3     1 C05
CONECT      H4     1 N06
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 O27
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 O33
CONECT      H20    1 C34
CONECT      H21    1 C35
END   
HET    1WM             55
HETNAM     1WM (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]
HETNAM   2 1WM benzoyl}-N,beta-dihydroxy-L-tyrosinamide
FORMUL      1WM    C26 H21 N3 O5

RESIDUE   1WN     58
CONECT      O01    2 N02  H1
CONECT      N02    3 O01  C03  H2
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  N06  C26  H3
CONECT      N06    3 C05  C07  H4
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  H9   H10
CONECT      C22    3 C20  C23  H11
CONECT      C23    3 C17  C22  H12
CONECT      C24    3 C12  C25  H13
CONECT      C25    3 C09  C24  H14
CONECT      C26    4 C05  O27  C28  C29
CONECT      O27    2 C26  H15
CONECT      C28    4 C26  H16  H17  H18
CONECT      C29    3 C26  C30  C35
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  O33  C34
CONECT      O33    2 C32  H21
CONECT      C34    3 C32  C35  H22
CONECT      C35    3 C29  C34  H23
CONECT      H1     1 O01
CONECT      H2     1 N02
CONECT      H3     1 C05
CONECT      H4     1 N06
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 O27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 O33
CONECT      H22    1 C34
CONECT      H23    1 C35
END   
HET    1WN             58
HETNAM     1WN (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]
HETNAM   2 1WN benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
FORMUL      1WN    C27 H23 N3 O5

RESIDUE   1WO     49
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAC  CAT
CONECT      CAC    3 CAB  OAD  CAE
CONECT      OAD    2 CAC  H1
CONECT      CAE    3 CAC  CAF  CAR
CONECT      CAF    4 CAE  CAG  CAH  CAN
CONECT      CAG    4 CAF  H2   H3   H4
CONECT      CAH    4 CAF  CAI  H5   H6
CONECT      CAI    4 CAH  CAJ  H7   H8
CONECT      CAJ    4 CAI  CAK  H9   H10
CONECT      CAK    4 CAJ  CAL  CAM  CAN
CONECT      CAL    4 CAK  H11  H12  H13
CONECT      CAM    4 CAK  H14  H15  H16
CONECT      CAN    4 CAF  CAK  CAO  H17
CONECT      CAO    3 CAN  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    3 CAO  CAR  H18
CONECT      CAR    3 CAE  CAQ  CAS
CONECT      CAS    3 CAR  CAT  H19
CONECT      CAT    3 CAB  CAS  CAU
CONECT      CAU    4 CAT  CAW  CAV  H20
CONECT      CAW    4 CAU  H21  H22  H23
CONECT      CAV    4 CAU  H24  H25  H26
CONECT      H1     1 OAD
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAQ
CONECT      H19    1 CAS
CONECT      H20    1 CAU
CONECT      H21    1 CAW
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CAV
END   
HET    1WO             49
HETSYN     1WO taxodione
HETNAM     1WO (5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
FORMUL      1WO    C20 H26 O3

RESIDUE   1WP     41
CONECT      C1     4 C2   C6   N7   C10
CONECT      C2     4 C1   C3   O9   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C1   C5   H8   H9
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   O9   N17
CONECT      O9     2 C2   C8
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H14
CONECT      C16    3 C14  C18  C22
CONECT      N17    3 C8   H15  H10
CONECT      C18    3 C16  N19  H16
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H17
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C16  C21  H18
CONECT      CL1    1 C21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 N17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H10    1 N17
END   
HET    1WP             41
HETNAM     1WP (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,
HETNAM   2 1WP 7,7a-hexahydro-1,3-benzoxazol-2-amine
FORMUL      1WP    C18 H18 Cl1 N3 O1

RESIDUE   1WQ     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C26  H4
CONECT      O4     2 C2   C5
CONECT      C5     3 O4   C6   C24
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   C23
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   C11  C15
CONECT      C11    4 N10  C12  H10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 N10  C14  H15  H16
CONECT      C16    3 C13  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  CL   C21
CONECT      CL     1 C19
CONECT      C21    3 C19  C22  H19
CONECT      C22    3 C16  C21  H20
CONECT      C23    3 C8   C24  H21
CONECT      C24    3 C5   C23  N25
CONECT      N25    3 C24  C26  H22
CONECT      C26    3 C2   N25  O27
CONECT      O27    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 N25
END   
HET    1WQ             47
HETNAM     1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl
HETNAM   2 1WQ ]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
FORMUL      1WQ    C21 H21 Cl1 N2 O2

RESIDUE   1WR     50
CONECT      C4     4 C5   C6   C11  H1
CONECT      C5     4 C4   N3   H2   H3
CONECT      C6     4 C4   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   N3   H8   H9
CONECT      C9     4 C10  N3   H10  H11
CONECT      C10    4 C9   C12  H12  H13
CONECT      C11    3 C4   O1   O2
CONECT      C12    3 C10  C13  H14
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  C18
CONECT      C15    3 C13  C17  C19
CONECT      C16    3 C14  C20  H15
CONECT      C17    3 C15  C21  H16
CONECT      C18    3 C14  C22  H17
CONECT      C19    3 C15  C23  H18
CONECT      C20    3 C16  C24  H19
CONECT      C21    3 C17  C25  H20
CONECT      C22    3 C18  C24  H21
CONECT      C23    3 C19  C25  H22
CONECT      C24    3 C20  C22  H23
CONECT      C25    3 C21  C23  H24
CONECT      N3     3 C5   C8   C9
CONECT      O1     2 C11  H26
CONECT      O2     1 C11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H26    1 O1
END   
HET    1WR             50
HETSYN     1WR SKF89976A
HETNAM     1WR (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic 
HETNAM   2 1WR acid
FORMUL      1WR    C22 H25 N O2

RESIDUE   1WS     47
CONECT      O23    1 C21
CONECT      C21    3 O23  N22  C8
CONECT      N22    3 C21  C24  H22
CONECT      C24    4 N22  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26 H271 H272
CONECT      C8     3 C21  C7   N9
CONECT      C7     3 C8   C4   C6
CONECT      C4     4 C7   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      N9     2 C8   N10
CONECT      N10    3 N9   C6   H10
CONECT      C6     3 C7   N10  C1
CONECT      C1     3 C6   C11  C2
CONECT      C11    3 C1   N12  N13
CONECT      N12    3 C11  N5   H12
CONECT      N5     2 N12  C2
CONECT      C2     3 C3   C1   N5
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  F20  C17
CONECT      F20    1 C18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT      H13    1 N13
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    1WS             47
HETNAM     1WS N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tet
HETNAM   2 1WS rahydropyrazolo[3,4-e]indazole-3-carboxamide
FORMUL      1WS    C18 H20 F1 N7 O1

RESIDUE   1WT     57
CONECT      N1     2 C2   C11
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C4A  H3
CONECT      C4A    3 C4   N5   C11
CONECT      N5     3 C4A  C6   C12
CONECT      C6     3 N5   C6A  O13
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   H4
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   N10  H5
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  N11
CONECT      N11    3 C10  C11  C14
CONECT      C11    3 N1   C4A  N11
CONECT      C12    4 N5   H6   H7   H8
CONECT      O13    1 C6
CONECT      C14    4 N11  C15  H9   H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      C16    4 C8   C17  H14  H15
CONECT      C17    4 C16  O18  H16  H17
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C25
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  N22  H19
CONECT      N22    3 C21  O23  C24
CONECT      O23    2 N22  H20
CONECT      C24    3 N22  C25  C26
CONECT      C25    3 C19  C24  C29
CONECT      C26    3 C24  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C25  C28  H24
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 O23
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
END   
HET    1WT             57
HETNAM     1WT 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethy
HETNAM   2 1WT l]dipyrido[3,2-[1,4]diazepin-6-one
FORMUL      1WT    C25 H24 N5 O3

RESIDUE   1WU     33
CONECT      F7     1 C3
CONECT      C3     3 F7   C5   C1
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 C5   C8   C4
CONECT      C8     4 C6   N9   H2   H3
CONECT      N9     3 C8   H4   H5
CONECT      C4     3 C6   C2   H7
CONECT      C2     3 C4   C1   H8
CONECT      C1     3 C3   C2   O10
CONECT      O10    2 C1   C15
CONECT      C15    3 O10  C13  C16
CONECT      C13    3 C15  C11  H9
CONECT      C16    3 C15  C14  H10
CONECT      C14    3 C16  C12  H11
CONECT      C12    3 C14  C18  C11
CONECT      C18    4 C12  O19  H12  H6
CONECT      O19    2 C18  B17
CONECT      B17    3 O19  C11  O20
CONECT      C11    3 C13  C12  B17
CONECT      O20    2 B17  H13
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N9
CONECT      H5     1 N9
CONECT      H7     1 C4
CONECT      H8     1 C2
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 O20
CONECT      H6     1 C18
END   
HET    1WU             33
HETSYN     1WU 6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaboro
HETSYN   2 1WU l-1(3H)-ol
HETNAM     1WU 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(
HETNAM   2 1WU 3H)-ol
FORMUL      1WU    C14 H13 B1 F1 N1 O3

RESIDUE   1WV     53
CONECT      C10    4 C09  C11  H1   H7
CONECT      C13    4 C12  C14  H2   H9
CONECT      C17    4 O16  C18  H3   H4
CONECT      C20    4 C18  O21  H5   H6
CONECT      C07    3 C08  H8   C1
CONECT      C08    3 C07  C09  H10
CONECT      C09    4 C10  C08  H12  H13
CONECT      C11    4 C10  C12  H14  H11
CONECT      C12    4 C13  C11  H15  H19
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C17  C14
CONECT      C18    4 C17  C20  O19  H16
CONECT      O19    2 C18  H17
CONECT      O21    2 C20  H18
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H8     1 C07
CONECT      H10    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C18
CONECT      H17    1 O19
CONECT      H18    1 O21
CONECT      C1     4 C07  C2   H20  H21
CONECT      C2     4 C1   C3   H22  H23
CONECT      C3     4 C2   C4   H24  H25
CONECT      C4     4 C3   C5   H26  H27
CONECT      C5     4 C4   C6   H28  H29
CONECT      C6     4 C5   H30  H31  H32
CONECT      H7     1 C10
CONECT      H9     1 C13
CONECT      H11    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C6
END   
HET    1WV             53
HETNAM     1WV (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
FORMUL      1WV    C17 H32 O4

RESIDUE   1WW     36
CONECT      C1     3 C2   C4   H1
CONECT      CL1    1 C17
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 C1   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   I7
CONECT      I7     1 C6
CONECT      C8     4 C2   N9   H8   H8A
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O11  C13
CONECT      O11    1 C10
CONECT      C12    3 C13  C15  O19
CONECT      C13    3 C10  C12  C14
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C12  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 CL1  C15  C16
CONECT      O19    2 C12  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21 HO23
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO23    1 O23
END   
HET    1WW             36
HETNAM     1WW {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic aci
HETNAM   2 1WW d
FORMUL      1WW    C16 H13 Cl1 I1 N1 O4

RESIDUE   1WX     36
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   F24
CONECT      C3     3 C1   C5   F27
CONECT      C4     3 C2   C6   F25
CONECT      C5     3 C3   C6   F26
CONECT      C6     3 C4   C5   BR2
CONECT      C7     4 C1   N8   H1   H2
CONECT      C9     3 C10  O16  N8
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  O17
CONECT      C12    3 C10  C14  H3
CONECT      C13    3 C11  C15  H4
CONECT      C14    3 C12  C15  H5
CONECT      C15    3 C13  C14  CL2
CONECT      C18    4 C19  O17  H6   H7
CONECT      C19    3 C18  O21  O20
CONECT      O21    2 C19  H8
CONECT      O20    1 C19
CONECT      O17    2 C11  C18
CONECT      CL2    1 C15
CONECT      O16    1 C9
CONECT      N8     3 C7   C9   H9
CONECT      F27    1 C3
CONECT      F24    1 C2
CONECT      F25    1 C4
CONECT      F26    1 C5
CONECT      BR2    1 C6
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 O21
CONECT      H9     1 N8
END   
HET    1WX             36
HETNAM     1WX {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chl
HETNAM   2 1WX orophenoxy}acetic acid
FORMUL      1WX    C16 H9 Br1 Cl1 F4 N1 O4

RESIDUE   1WY     50
CONECT      C2     3 N1   N4   N7
CONECT      C3     3 C5   C22  N1
CONECT      C5     3 C3   C6   CL1
CONECT      C6     3 C5   N4   H1
CONECT      C8     3 N7   C10  C9
CONECT      C11    3 C13  C9   N16
CONECT      C12    3 C10  C13  H2
CONECT      O14    2 C15  C10
CONECT      C15    4 O14  H3   H4   H5
CONECT      C17    3 C19  N16  O18
CONECT      C19    4 C17  C20  H6   H7
CONECT      C23    3 C22  N25  H8
CONECT      C24    3 C27  C22  C26
CONECT      C27    3 C24  C28  H9
CONECT      C30    3 C28  C29  H10
CONECT      CL1    1 C5
CONECT      C22    3 C3   C23  C24
CONECT      C28    3 C27  C30  H11
CONECT      C29    3 C30  C26  H12
CONECT      C26    3 C24  C29  N25
CONECT      N25    3 C23  C26  H13
CONECT      N1     2 C2   C3
CONECT      N4     2 C2   C6
CONECT      N7     3 C2   C8   H14
CONECT      C10    3 C8   C12  O14
CONECT      C13    3 C11  C12  H15
CONECT      C9     3 C8   C11  H16
CONECT      N16    3 C11  C17  H17
CONECT      O18    1 C17
CONECT      C20    4 C19  H18  H19  H20
CONECT      H1     1 C6
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C23
CONECT      H9     1 C27
CONECT      H10    1 C30
CONECT      H11    1 C28
CONECT      H12    1 C29
CONECT      H13    1 N25
CONECT      H14    1 N7
CONECT      H15    1 C13
CONECT      H16    1 C9
CONECT      H17    1 N16
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
END   
HET    1WY             50
HETNAM     1WY N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-
HETNAM   2 1WY 4-methoxyphenyl)propanamide
FORMUL      1WY    C22 H20 Cl1 N5 O2

RESIDUE   1WZ     44
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAP    3 CAA  CAJ  CAT
CONECT      CAJ    3 CAP  CAR  H4
CONECT      CAT    3 CAP  OAG  CAQ
CONECT      OAG    2 CAT  H5
CONECT      CAQ    3 CAT  CAB  CAK
CONECT      CAB    4 CAQ  H6   H7   H8
CONECT      CAK    3 CAQ  CAR  H9
CONECT      CAR    3 CAJ  CAK  CAH
CONECT      CAH    3 CAR  CAI  H10
CONECT      CAI    3 CAH  CAS  H11
CONECT      CAS    3 CAI  CAM  CAL
CONECT      CAM    3 CAS  CAV  H12
CONECT      CAL    3 CAS  CAU  H13
CONECT      CAU    3 CAL  CAO  CAN
CONECT      CAO    3 CAU  OAF  OAE
CONECT      OAF    2 CAO  H14
CONECT      OAE    1 CAO
CONECT      CAN    3 CAU  CAV  H15
CONECT      CAV    3 CAM  CAN  NAW
CONECT      NAW    3 CAV  CAD  CAC
CONECT      CAD    4 NAW  H16  H17  H18
CONECT      CAC    4 NAW  H19  H20  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 OAG
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAK
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 OAF
CONECT      H15    1 CAN
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAC
END   
HET    1WZ             44
HETSYN     1WZ (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)b
HETSYN   2 1WZ enzoic acid
HETNAM     1WZ 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylpheny
HETNAM   2 1WZ l)ethenyl]benzoic acid
FORMUL      1WZ    C19 H21 N1 O3

RESIDUE   1X0     26
CONECT      C17    3 C18  O19  OXT
CONECT      C18    4 C17  N20  C24  H14
CONECT      O19    1 C17
CONECT      N20    3 C18  H15  H1
CONECT      C24    4 C18  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    3 C27  H24  C1
CONECT      H14    1 C18
CONECT      H15    1 N20
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      OXT    2 C17  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N20
CONECT      C1     3 C28  H2   H3
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    1X0             26
HETNAM     1X0 (2S)-2-aminooct-7-enoic acid
FORMUL      1X0    C8 H15 N1 O2

RESIDUE   1X1     24
CONECT      C30    3 N31  O32  OXT
CONECT      N31    3 C30  C33  C37
CONECT      O32    1 C30
CONECT      C33    4 N31  C34  H28  H29
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  C41
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 N31  C36  H32  H33
CONECT      C38    3 C34  C39  H34
CONECT      C39    3 C38  C40  H35
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C35  C40  H37
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    1X1             24
HETNAM     1X1 3,4-dihydroisoquinoline-2(1H)-carboxylic acid
FORMUL      1X1    C10 H11 N1 O2

RESIDUE   1X2     32
CONECT      C10    3 C11  C15  C09
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C10  C14  H5
CONECT      S01    1 C02
CONECT      C02    2 S01  N03
CONECT      N03    2 C02  C04
CONECT      C04    4 N03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  H12  H13
CONECT      C07    4 C06  C08  H14  H15
CONECT      C08    4 C07  C09  H16  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
END   
HET    1X2             32
HETNAM     1X2 6-isothiocyanatohexylbenzene
FORMUL      1X2    C13 H17 N1 S1

RESIDUE   1X3    103
CONECT      C21    3 O22  O23  N20
CONECT      O22    1 C21
CONECT      O23    2 C21  C42
CONECT      C42    4 O23  C46  C43  H38
CONECT      C46    4 C42  C45  H45  H46
CONECT      C45    4 C46  C44  H43  H44
CONECT      C44    4 C45  C43  H41  H42
CONECT      C43    4 C42  C44  H39  H40
CONECT      C17    3 C18  O19  N10
CONECT      C18    4 C17  N20  C24  H14
CONECT      O19    1 C17
CONECT      N20    3 C21  C18  H15
CONECT      C24    4 C18  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C27  C29  H24  H25
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   N4   C6
CONECT      C3     4 C1   C2   C8   H3
CONECT      N4     3 C2   C14  H4
CONECT      O5     1 C6
CONECT      C6     3 C2   O5   N7
CONECT      C8     4 C3   C29  H6   H7
CONECT      C29    4 C28  C8   H26  H27
CONECT      N7     3 C6   S47  H5
CONECT      S47    4 N7   O49  O50  C48
CONECT      O49    1 S47
CONECT      O50    1 S47
CONECT      C48    4 S47  C52  C51  H47
CONECT      C52    4 C48  C51  H50  H51
CONECT      C51    4 C48  C52  H48  H49
CONECT      N10    3 C17  C11  C9
CONECT      C11    4 N10  C14  C12  H10
CONECT      C14    3 N4   C11  O15
CONECT      O15    1 C14
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C9   O16  H13
CONECT      C9     4 N10  C13  H8   H9
CONECT      O16    2 C13  C30
CONECT      C30    3 O16  N31  O32
CONECT      N31    3 C30  C33  C37
CONECT      O32    1 C30
CONECT      C33    4 N31  C34  H28  H29
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  C41
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 N31  C36  H32  H33
CONECT      C38    3 C34  C39  H34
CONECT      C39    3 C38  C40  H35
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C35  C40  H37
CONECT      H38    1 C42
CONECT      H45    1 C46
CONECT      H46    1 C46
CONECT      H43    1 C45
CONECT      H44    1 C45
CONECT      H41    1 C44
CONECT      H42    1 C44
CONECT      H39    1 C43
CONECT      H40    1 C43
CONECT      H14    1 C18
CONECT      H15    1 N20
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 N4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H5     1 N7
CONECT      H47    1 C48
CONECT      H50    1 C52
CONECT      H51    1 C52
CONECT      H48    1 C51
CONECT      H49    1 C51
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C40
CONECT      H37    1 C41
END   
HET    1X3            103
HETNAM     1X3 (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]ami
HETNAM   2 1X3 no}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxoocta
HETNAM   3 1X3 decahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopent
HETNAM   4 1X3 adecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
FORMUL      1X3    C37 H51 N5 O9 S1

RESIDUE   1X4     23
CONECT      O1P    2 P    H1A
CONECT      P      4 O1P  O2P  O3P  O5
CONECT      O2P    1 P
CONECT      O3P    2 P    H2A
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   C2   H3   H7
CONECT      C2     4 C3   C1   H2   H9
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   HO1
xxCONECT      H1A    1 O1P
xxCONECT      H2A    1 O3P
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C3
CONECT      H2     1 C2
CONECT      H9     1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    1X4             23
HETSYN     1X4 2,3-dideoxyribose-5-phosphate; 2,3-dideoxy-5-O-phosphon
HETSYN   2 1X4 o-alpha-D-ribose; 2,3-dideoxy-5-O-phosphono-D-ribose; 2
HETSYN   3 1X4 ,3-dideoxy-5-O-phosphono-ribose
HETNAM     1X4 2,3-dideoxy-5-O-phosphono-alpha-D-ribofuranose
FORMUL      1X4    C5 H11 O6 P1

RESIDUE   1X5     43
CONECT      CAA    3 CAB  CAC  NAD
CONECT      CAB    3 CAA  CAE  CAF
CONECT      CAC    3 CAA  CAG  HAC
CONECT      NAD    3 CAA  CAU HNAD
CONECT      CAE    3 CAB  CAH  HAE
CONECT      CAF    3 CAB  OAI  OAJ
CONECT      CAG    3 CAC  CAH  HAG
CONECT      CAH    3 CAE  CAG  NAQ
CONECT      OAI    2 CAF HOAI
CONECT      OAJ    1 CAF
CONECT      CAK    3 CAL  CAM  CAN
CONECT      CAL    3 CAK  CAO  HAL
CONECT      CAM    3 CAK  NAP  HAM
CONECT      CAN    4 CAK  NAQ  HAN HANA
CONECT      CAO    3 CAL  CAR  HAO
CONECT      NAP    2 CAM  CAR
CONECT      NAQ    3 CAH  CAN  CAS
CONECT      CAR    3 CAO  NAP  HAR
CONECT      CAS    4 NAQ  HAS HASA HASB
CONECT      CAT    4 CAU  CAV  CAW  HAT
CONECT      CAU    3 NAD  CAT  OAX
CONECT      CAV    4 CAT  CAW  HAV HAVA
CONECT      CAW    4 CAT  CAV  HAW HAWA
CONECT      OAX    1 CAU
CONECT      HAC    1 CAC
CONECT     HNAD    1 NAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HOAI    1 OAI
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
END   
HET    1X5             43
HETNAM     1X5 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylme
HETNAM   2 1X5 thyl)amino]benzoic acid
FORMUL      1X5    C18 H19 N3 O3

RESIDUE   1X6     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   C7
CONECT      C7     3 OG   O8   C6
CONECT      O8     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     3 C5  H41N H42N
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      HXT    1 OXT
END   
HET    1X6             22
HETNAM     1X6 O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE
FORMUL      1X6    C6 H10 N2 O4

RESIDUE   1X7     20
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   S12
CONECT      N6     2 C7   C5
CONECT      C7     3 C2   N6   N8
CONECT      C9     3 C4   O10  N11
CONECT      C13    3 C1   S12  BR1
CONECT      C4     3 C3   C9   C5
CONECT      C5     3 N6   C4   H2
CONECT      N8     3 C7   H3   H4
CONECT      O10    1 C9
CONECT      N11    3 C9   H5   H6
CONECT      S12    2 C3   C13
CONECT      BR1    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 N8
CONECT      H4     1 N8
CONECT      H5     1 N11
CONECT      H6     1 N11
END   
HET    1X7             20
HETNAM     1X7 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide
FORMUL      1X7    C8 H6 Br1 N3 O1 S1

RESIDUE   1X8     24
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   S12
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N6   H2
CONECT      N6     2 C5   C7
CONECT      C7     3 C2   N6   N8
CONECT      N8     3 C7   H3   H4
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   H5   H6
CONECT      S12    2 C3   C13
CONECT      C13    3 C1   S12  C14
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  H7   H8
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 N8
CONECT      H4     1 N8
CONECT      H5     1 N11
CONECT      H6     1 N11
CONECT      H7     1 N16
CONECT      H8     1 N16
END   
HET    1X8             24
HETNAM     1X8 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide
FORMUL      1X8    C9 H8 N4 O2 S1

RESIDUE   1X9     33
CONECT      O1     1 C1
CONECT      C1     3 O1   N    C2
CONECT      N      3 C1   H1   H2
CONECT      C2     4 C1   O2   C3   H3
CONECT      O2     2 C2   C3
CONECT      C3     4 C2   O2   C1'  H4
CONECT      C1'    3 C3   O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3'  H5   H6
CONECT      C3'    4 C2'  C4'  H7   H8
CONECT      C4'    3 C3'  C5'  H9
CONECT      C5'    3 C4'  C6'  H10
CONECT      C6'    4 C5'  C7'  H11  H12
CONECT      C7'    3 C6'  C8'  H13
CONECT      C8'    3 C7'  C9'  H14
CONECT      C9'    4 C8'  H15  H16  H17
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C6'
CONECT      H12    1 C6'
CONECT      H13    1 C7'
CONECT      H14    1 C8'
CONECT      H15    1 C9'
CONECT      H16    1 C9'
CONECT      H17    1 C9'
END   
HET    1X9             33
HETSYN     1X9 (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxami
HETSYN   2 1X9 de
HETNAM     1X9 Cerulenin
FORMUL      1X9    C12 H17 N1 O3

RESIDUE   1XA     23
CONECT      CAI    3 CAJ  CAH  H1
CONECT      CAJ    3 CAI  CAK  H2
CONECT      CAK    3 CAJ  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAH  H5
CONECT      CAH    3 CAI  CAM  CAD
CONECT      CAD    3 CAH  CAE  CAC
CONECT      CAE    3 CAD  CAG  NAA
CONECT      CAG    4 CAE  H6   H7   H8
CONECT      NAA    2 CAE  OAB
CONECT      OAB    2 NAA  CAC
CONECT      CAC    3 CAD  OAB  NAF
CONECT      NAF    3 CAC  H9   H10
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 NAF
CONECT      H10    1 NAF
END   
HET    1XA             23
HETNAM     1XA 3-methyl-4-phenyl-1,2-oxazol-5-amine
FORMUL      1XA    C10 H10 N2 O1

RESIDUE   1XB     45
CONECT      C23    3 C24  C22  H1
CONECT      C28    3 C27  C22  H2
CONECT      C24    3 C23  C25  H3
CONECT      C27    3 C28  C25  H4
CONECT      C8     3 C6   C9   C12
CONECT      C22    3 C23  C28  C21
CONECT      C5     3 C3   C6   C21
CONECT      C3     3 C5   C2   C4
CONECT      C25    3 C24  C27  CL2
CONECT      C6     3 C8   C5   S7
CONECT      C9     3 C8   C14  O10
CONECT      C12    3 C8   C13  N11
CONECT      C2     3 C3   C1   S7
CONECT      C21    3 C22  C5   N20
CONECT      C17    3 C16  N18  O19
CONECT      C14    4 C9   C16  N20  H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C13    4 C12  H9   H10  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C16    4 C17  C14  H15  H16
CONECT      N11    2 C12  O10
CONECT      N20    2 C21  C14
CONECT      N18    3 C17  H17  H18
CONECT      O19    1 C17
CONECT      O10    2 C9   N11
CONECT      S7     2 C6   C2
CONECT      CL2    1 C25
CONECT      H1     1 C23
CONECT      H2     1 C28
CONECT      H3     1 C24
CONECT      H4     1 C27
CONECT      H5     1 C14
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N18
CONECT      H18    1 N18
END   
HET    1XB             45
HETNAM     1XB 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxaz
HETNAM   2 1XB olo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
FORMUL      1XB    C20 H18 Cl1 N3 O2 S1

RESIDUE   1XC     68
CONECT      C4     3 C3   S5   C44
CONECT      C7     3 C8   S5   C12
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C13  C9   C11
CONECT      C13    4 C10  N14  H2   H3
CONECT      C15    3 N14  C16  O42
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C19  N21  H5
CONECT      C22    4 C24  N21  O38  H6
CONECT      C24    4 C22  O25  C27  H7
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C47
CONECT      C3     3 C4   C2   H8
CONECT      S5     4 C4   C7   O6   O43
CONECT      O6     1 S5
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      N14    3 C13  C15  H12
CONECT      C16    3 C15  C17  C41
CONECT      N18    3 C17  C19  C39
CONECT      C19    3 C20  N18  H13
CONECT      N21    3 C20  C22  C39
CONECT      O25    2 C24  H14
CONECT      C27    4 C24  O28  C30  H15
CONECT      O28    2 C27  H16
CONECT      C30    4 C27  C31  O38  H17
CONECT      C31    4 C30  O32  H18  H19
CONECT      O32    2 C31  P33
CONECT      P33    4 O32  O34  O35  O36
CONECT      O34    2 P33  H20
CONECT      O35    2 P33  H21
CONECT      O36    1 P33
CONECT      O38    2 C22  C30
CONECT      C39    3 N18  N21  C40
CONECT      C40    3 C39  C41  H22
CONECT      C41    3 C16  C40  H23
CONECT      O42    1 C15
CONECT      O43    1 S5
CONECT      C44    3 C4   C45  H24
CONECT      C45    3 C44  F46  C47
CONECT      F46    1 C45
CONECT      C47    3 C2   C45  H25
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 N14
CONECT      H13    1 C19
CONECT      H14    1 O25
CONECT      H15    1 C27
CONECT      H16    1 O28
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
xxCONECT      H20    1 O34
xxCONECT      H21    1 O35
CONECT      H22    1 C40
CONECT      H23    1 C41
CONECT      H24    1 C44
CONECT      H25    1 C47
END   
HET    1XC             68
HETNAM     1XC 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1
HETNAM   2 1XC -(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyri
HETNAM   3 1XC din-1-ium
FORMUL      1XC    C26 H25 F2 N3 O10 P1 S1 1+

RESIDUE   1XD     45
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  N14  H5
CONECT      C15    3 N14  C16  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C23  C27  H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   S20
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C13  C11  H13
CONECT      N14    3 C13  C15  C18
CONECT      C16    3 C15  N17  H14
CONECT      N17    2 C16  C18
CONECT      C18    3 N14  N17  C19
CONECT      C19    3 C11  C18  H15
CONECT      S20    4 C3   O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C24  C28  S20
CONECT      C25    3 C24  C26  F30
CONECT      C27    3 C26  C28  F29
CONECT      F29    1 C27
CONECT      F30    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N8
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C19
END   
HET    1XD             45
HETNAM     1XD N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a
HETNAM   2 1XD ]pyridine-7-carboxamide
FORMUL      1XD    C21 H15 F2 N3 O3 S1

RESIDUE   1XE     86
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    3 N9A  C2B  O4B
CONECT      C2B    3 C1B  O2B  C3B
CONECT      O2B    2 C2B  H5
CONECT      C3B    3 C2B  O3B  C4B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H6
CONECT      O8A    2 P3B  H7
CONECT      O9A    1 P3B
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H8   H9
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  H10
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H11
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H12  H13
CONECT      CDP    4 CBP  H14  H15  H16
CONECT      CEP    4 CBP  H17  H18  H19
CONECT      CAP    4 CBP  OAP  C9P  H20
CONECT      OAP    2 CAP  H21
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H22
CONECT      C7P    4 N8P  C6P  H23  H24
CONECT      C6P    4 C7P  C5P  H25  H26
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H27
CONECT      C3P    3 N4P  C2P  H28
CONECT      C2P    3 C3P  S1P  H29
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C2   H30  H31
CONECT      C2     4 C1   O21  O1   H34
CONECT      O21    2 C2   H32
CONECT      O1     2 C2   H33
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 O2B
xxCONECT      H6     1 O7A
xxCONECT      H7     1 O8A
CONECT      H8     1 C5B
CONECT      H9     1 C5B
xxCONECT      H10    1 O1A
xxCONECT      H11    1 O5A
CONECT      H12    1 CCP
CONECT      H13    1 CCP
CONECT      H14    1 CDP
CONECT      H15    1 CDP
CONECT      H16    1 CDP
CONECT      H17    1 CEP
CONECT      H18    1 CEP
CONECT      H19    1 CEP
CONECT      H20    1 CAP
CONECT      H21    1 OAP
CONECT      H22    1 N8P
CONECT      H23    1 C7P
CONECT      H24    1 C7P
CONECT      H25    1 C6P
CONECT      H26    1 C6P
CONECT      H27    1 N4P
CONECT      H28    1 C3P
CONECT      H29    1 C2P
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 O21
CONECT      H33    1 O1
CONECT      H34    1 C2
END   
HET    1XE             86
HETNAM     1XE [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)fu
HETNAM   2 1XE ran-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl
HETNAM   3 1XE )sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2
HETNAM   4 1XE ,2-dimethyl-4-oxobutyl dihydrogen diphosphate
FORMUL      1XE    C23 H34 N7 O18 P3 S1

RESIDUE   1XF     27
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N10
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  O08  O09
CONECT      O08    2 C07  H5
CONECT      O09    1 C07
CONECT      N10    3 C04  C11  H6
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  S14  H7   H8
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  H9   H10
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 O08
CONECT      H6     1 N10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N17
CONECT      H10    1 N17
END   
HET    1XF             27
HETNAM     1XF 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
FORMUL      1XF    C10 H10 N2 O4 S1

RESIDUE   1XG     35
CONECT      C1     3 N1   C2   O2
CONECT      N1     3 C1   H1   H2
CONECT      O1     1 C4
CONECT      C2     4 C1   C3   H3   H4
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     3 O1   C3   C5
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
END   
HET    1XG             35
HETNAM     1XG (3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
FORMUL      1XG    C12 H19 N1 O3

RESIDUE   1XH     51
CONECT      CAA    3 CAP  HAA HAAA
CONECT      CAB    4 CAT  HAB HABA HABB
CONECT      CAC    4 CAV  HAC HACA HACB
CONECT      CAD    4 CAW  HAD HADA HADB
CONECT      OAE    1 CAR
CONECT      OAF    1 CAS
CONECT      CAG    3 CAH  CAR  H12
CONECT      CAH    3 CAG  CAS  HAH
CONECT      CAI    3 CAQ  CAR  HAI
CONECT      CAJ    4 CAK  CAL  HAJ HAJA
CONECT      CAK    4 CAJ  CAP  HAK HAKA
CONECT      CAL    4 CAJ  CAU  HAL HALA
CONECT      CAM    4 CAN  CAT  HAM HAMA
CONECT      CAN    4 CAM  CAV  HAN HANA
CONECT      CAO    4 CAQ  CAW  HAO  H26
CONECT      CAP    3 CAA  CAK  CAV
CONECT      CAQ    3 CAI  CAO  CAS
CONECT      CAR    3 OAE  CAG  CAI
CONECT      CAS    3 OAF  CAH  CAQ
CONECT      CAT    4 CAB  CAM  CAW  HAT
CONECT      CAU    4 CAL  CAV  CAW  HAU
CONECT      CAV    4 CAC  CAN  CAP  CAU
CONECT      CAW    4 CAD  CAO  CAT  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      H12    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      H26    1 CAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    1XH             51
HETSYN     1XH Arenarone
HETNAM     1XH 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecah
HETNAM   2 1XH ydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dion
HETNAM   3 1XH e
FORMUL      1XH    C21 H28 O2

RESIDUE   1XI     44
CONECT      C5     4 C6   N2   C20  H5
CONECT      C6     4 C5   C7   O9   H6
CONECT      C7     4 C6   C2   O8   H7
CONECT      N1     3 C32  C2   HN1
CONECT      N2     3 C5   C3   C22
CONECT      C3     4 N2   C2   H3   H31
CONECT      C33    4 C32  H33 H331 H332
CONECT      C32    3 N1   C33  O34
CONECT      O34    1 C32
CONECT      C2     4 C7   N1   C3   H2
CONECT      C22    3 N2   N23  S21
CONECT      N23    2 C22  C24
CONECT      C24    4 N23  C26 H241  H24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30 H311
CONECT      S21    2 C22  C20
CONECT      C20    4 C5   S21  H20 H201
CONECT      O9     2 C6   HO9
CONECT      O8     2 C7   HO8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H33    1 C33
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H2     1 C2
CONECT     H241    1 C24
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT      H20    1 C20
CONECT     H201    1 C20
CONECT      HO9    1 O9
CONECT      HO8    1 O8
END   
HET    1XI             44
HETNAM     1XI ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxida
HETNAM   2 1XI nyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1
HETNAM   3 1XI ,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide
FORMUL      1XI    C16 H21 N3 O3 S1

RESIDUE   1XJ    120
CONECT      C4     3 C17  C14  H1
CONECT      C5     3 C15  C17  H2
CONECT      C6     3 C8   C18  H3
CONECT      C7     3 C9   C18  H4
CONECT      C8     3 C6   C19  H5
CONECT      C10    3 C13  C20  H6
CONECT      C13    3 C10  C22  H7
CONECT      C15    3 C5   C24  H8
CONECT      C17    3 C4   C5   C25
CONECT      C20    3 C10  C23  N51
CONECT      C21    3 C11  C12  S62
CONECT      C22    3 C13  C16  S64
CONECT      C24    3 C15  C14  CL6
CONECT      C26    3 C25  C29  C42
CONECT      C28    4 C25  C30  H9   H10
CONECT      C1     3 C2   C3   H11
CONECT      C2     3 C1   C11  H12
CONECT      C3     3 C1   C12  H13
CONECT      C9     3 C7   C19  H14
CONECT      C11    3 C21  C2   H15
CONECT      C12    3 C21  C3   H16
CONECT      C14    3 C4   C24  H17
CONECT      C16    3 C22  C23  H18
CONECT      C18    3 C6   C7   C27
CONECT      C19    3 C8   C9   N48
CONECT      C23    3 C20  C16  S63
CONECT      C25    3 C17  C26  C28
CONECT      C27    3 C18  N52  O53
CONECT      C29    4 C26  C39  H19  H20
CONECT      C30    4 C28  C39  H21  H22
CONECT      C31    4 C33  N48  H23  H24
CONECT      C32    4 C34  N48  H25  H26
CONECT      C33    4 C31  N49  H27  H28
CONECT      C34    4 C32  N49  H29  H30
CONECT      C35    4 C37  N50  H31  H32
CONECT      C36    4 C38  N50  H33  H34
CONECT      C37    4 C35  O58  H35  H36
CONECT      C38    4 C36  O58  H37  H38
CONECT      C39    4 C29  C30  C40  C41
CONECT      C40    4 C39  H39  H40  H41
CONECT      C41    4 C39  H42  H43  H44
CONECT      C42    4 C26  N49  H45  H46
CONECT      C43    4 C44  C46  H47  H48
CONECT      C44    4 C43  N50  H49  H50
CONECT      C45    4 C46  S62  H51  H52
CONECT      C46    4 C43  C45  N51  H53
CONECT      C47    4 F59  F60  F61  S63
CONECT      N48    3 C19  C31  C32
CONECT      N51    3 C20  C46  H54
CONECT      N52    3 C27  S64  H55
CONECT      N49    3 C33  C34  C42
CONECT      N50    3 C35  C36  C44
CONECT      O53    1 C27
CONECT      O54    1 S63
CONECT      O55    1 S63
CONECT      O56    1 S64
CONECT      O57    1 S64
CONECT      O58    2 C37  C38
CONECT      F59    1 C47
CONECT      F60    1 C47
CONECT      F61    1 C47
CONECT      S62    2 C21  C45
CONECT      S63    4 C23  C47  O54  O55
CONECT      S64    4 C22  N52  O56  O57
CONECT      CL6    1 C24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H44    1 C41
CONECT      H45    1 C42
CONECT      H46    1 C42
CONECT      H47    1 C43
CONECT      H48    1 C43
CONECT      H49    1 C44
CONECT      H50    1 C44
CONECT      H51    1 C45
CONECT      H52    1 C45
CONECT      H53    1 C46
CONECT      H54    1 N51
CONECT      H55    1 N52
END   
HET    1XJ            120
HETNAM     1XJ 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-y
HETNAM   2 1XJ l]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl
HETNAM   3 1XJ )-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluorometh
HETNAM   4 1XJ yl)sulfonyl]phenyl)sulfonyl]benzamide
FORMUL      1XJ    C47 H55 Cl1 F3 N5 O6 S3

RESIDUE   1XK     63
CONECT      C4     3 C3   C5   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      N      2 C1   C5
CONECT      N1     3 C6   C7   H5
CONECT      C3     3 C4   C2   N4
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C    N    C2
CONECT      O      1 C6
CONECT      C10    3 C11  C9   F
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C8   H8
CONECT      C14    3 C12  C15  C17
CONECT      C15    3 C14  N2   H9
CONECT      C16    4 N3   H10  H11  H12
CONECT      C17    3 C14  N3   H13
CONECT      C18    4 C19  N4   H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  C21  C22  C25
CONECT      C21    4 C20  O1   H18  H19
CONECT      C22    4 C20  C23  C24  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C22  C23  H23  H24
CONECT      C25    3 C20  N4   O2
CONECT      C5     3 C4   N    C6
CONECT      C6     3 N1   O    C5
CONECT      C7     4 N1   C8   H25  H26
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C10  C8   H27
CONECT      F      1 C10
CONECT      N2     2 C15  N3
CONECT      N3     3 C16  C17  N2
CONECT      N4     3 C3   C18  C25
CONECT      O1     2 C21  H28
CONECT      O2     1 C25
CONECT      H1     1 C4
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 N1
CONECT      H6     1 C2
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C9
CONECT      H28    1 O1
END   
HET    1XK             63
HETNAM     1XK 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene
HETNAM   2 1XK -pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-
HETNAM   3 1XK yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
FORMUL      1XK    C26 H28 F N5 O3

RESIDUE   1XL     39
CONECT      OAD    2 CAJ  H1
CONECT      CAJ    4 OAD  CAT  H2   H3
CONECT      CAT    4 CAJ  OAE  CAV  H4
CONECT      OAE    2 CAT  H5
CONECT      CAV    4 CAT  OAG  CAU  H6
CONECT      OAG    2 CAV  H7
CONECT      CAU    4 CAV  OAF  CAK  H8
CONECT      OAF    2 CAU  H9
CONECT      CAK    4 CAU  N8   H10  H11
CONECT      N8     3 CAK  C7   C8A
CONECT      C7     3 N8   C6   H12
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H14
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C4A  C6
CONECT      C6     3 C7   N5   CAI
CONECT      CAI    4 C6   OAC  H15  H16
CONECT      OAC    2 CAI  H17
CONECT      H1     1 OAD
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAT
CONECT      H5     1 OAE
CONECT      H6     1 CAV
CONECT      H7     1 OAG
CONECT      H8     1 CAU
CONECT      H9     1 OAF
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 C7
CONECT      H14    1 N3
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 OAC
END   
HET    1XL             39
HETNAM     1XL 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteri
HETNAM   2 1XL din-8(2H)-yl]-D-arabinitol
FORMUL      1XL    C12 H16 N4 O7

RESIDUE   1XM     16
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   N3   C11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   N6
CONECT      S5     1 C4
CONECT      N6     3 C4   C7   H3
CONECT      C7     3 N6   N8   C11
CONECT      N8     3 C7   N9   H4
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C11  H5
CONECT      C11    3 C2   C7   C10
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N6
CONECT      H4     1 N8
CONECT      H5     1 C10
END   
HET    1XM             16
HETNAM     1XM 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thio
HETNAM   2 1XM ne
FORMUL      1XM    C5 H5 N5 S1

RESIDUE   1XN     20
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   N3   C11
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N5   C6
CONECT      N5     3 C4   H4   H5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C2   C6   C10
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N3
CONECT      H4     1 N5
CONECT      H5     1 N5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
END   
HET    1XN             20
HETNAM     1XN 2H-isoindole-1,3-diamine
FORMUL      1XN    C8 H9 N3

RESIDUE   1XO     50
CONECT      S1     2 C2   C7
CONECT      C2     3 S1   C3   C9
CONECT      C3     3 C2   C5   H1
CONECT      C5     3 C3   C7   H2
CONECT      C7     3 S1   C5   H3
CONECT      C9     4 C2   N12  H4   H5
CONECT      N12    3 C9   C13  C32
CONECT      C13    4 N12  C16  H6   H7
CONECT      C16    3 C13  N17  N29
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  C26
CONECT      C19    3 C18  C20  C28
CONECT      C20    3 C19  C22  H8
CONECT      C22    3 C20  C24  H9
CONECT      C24    3 C22  C26  H10
CONECT      C26    3 C18  C24  H11
CONECT      C28    3 C19  N29  O31
CONECT      N29    3 C16  C28  H12
CONECT      O31    1 C28
CONECT      C32    3 N12  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C37  H13  H14
CONECT      C37    4 C34  C40  H15  H16
CONECT      C40    3 C37  C41  C49
CONECT      C41    3 C40  C43  H17
CONECT      C43    3 C41  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C45  C49  H20
CONECT      C49    3 C40  C47  H21
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 N29
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H17    1 C41
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C47
CONECT      H21    1 C49
END   
HET    1XO             50
HETNAM     1XO N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N
HETNAM   2 1XO -(thiophen-2-ylmethyl)propanamide
FORMUL      1XO    C23 H21 N3 O2 S1

RESIDUE   1XP     54
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O1
CONECT      C3     3 C1   C6   H1
CONECT      C4     3 C1   N1   O2
CONECT      C5     3 C2   C7   H2
CONECT      O1     2 C2   C8
CONECT      C6     3 C3   C7   C9
CONECT      N1     3 C4   C10  H3
CONECT      O2     1 C4
CONECT      C7     3 C5   C6   CL1
CONECT      C8     4 O1   H4   H5   H6
CONECT      C9     2 C6   N2
CONECT      C10    4 N1   C11  H7   H8
CONECT      CL1    1 C7
CONECT      N2     1 C9
CONECT      C11    4 C10  N3   H9   H10
CONECT      N3     3 C11  C12  C13
CONECT      C12    4 N3   C14  H12  H13
CONECT      C13    4 N3   C15  H14  H15
CONECT      C14    4 C12  C16  H16  H17
CONECT      C15    4 C13  C16  H18  H19
CONECT      C16    4 C14  C15  C17  H20
CONECT      C17    3 C16  C18  O3
CONECT      C18    3 C17  C19  C20
CONECT      O3     1 C17
CONECT      C19    3 C18  C21  H21
CONECT      C20    3 C18  C22  H22
CONECT      C21    3 C19  C23  H23
CONECT      C22    3 C20  C23  H24
CONECT      C23    3 C21  C22  F1
CONECT      F1     1 C23
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
END   
HET    1XP             54
HETNAM     1XP 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-y
HETNAM   2 1XP l]ethyl}-2-methoxybenzamide
FORMUL      1XP    C23 H23 Cl1 F1 N3 O3

RESIDUE   1XQ     66
CONECT      O1     2 C1   C3
CONECT      C1     4 O1   C2   H1   H2
CONECT      C2     4 C1   C5   H3   H4
CONECT      C3     4 O1   C4   H5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C2   C4   N1
CONECT      N1     2 C5   C6
CONECT      C6     3 N1   N2   C8
CONECT      N2     3 C6   C7   H7
CONECT      C7     3 C4   N2   O2
CONECT      C8     4 C6   N3   H8   H9
CONECT      N3     3 C8   C9   C23
CONECT      O2     1 C7
CONECT      C9     3 N3   O3   C10
CONECT      O3     1 C9
CONECT      C10    4 C9   N4   H10  H11
CONECT      N4     3 C10  C11  C15
CONECT      C11    4 N4   C12  H13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  C16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 N4   C14  H20  H21
CONECT      C16    3 C13  O4   C17
CONECT      O4     1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C21  H22
CONECT      C19    3 C20  C21  F1
CONECT      C20    3 C19  C22  H23
CONECT      C21    3 C18  C19  H24
CONECT      C22    3 C17  C20  H25
CONECT      F1     1 C19
CONECT      C23    4 N3   C24  H26  H27
CONECT      C24    3 C23  C25  S1
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C26  S1   H30
CONECT      S1     2 C24  C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
END   
HET    1XQ             66
HETNAM     1XQ 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8
HETNAM   2 1XQ -tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(t
HETNAM   3 1XQ hiophen-2-ylmethyl)acetamide
FORMUL      1XQ    C27 H29 F1 N4 O4 S1

RESIDUE   1XS     22
CONECT      O01    2 C02  C03
CONECT      C02    3 O01  C04  C06
CONECT      C03    3 O01  C05  C07
CONECT      C04    3 C02  C05 H041
CONECT      C05    3 C03  C04 H051
CONECT      C06    3 C02  O11  O15
CONECT      C07    3 C03  C09  C12
CONECT      C08    3 C09  C10  CL1
CONECT      C09    3 C07  C08 H091
CONECT      C10    3 C08  C13  F16
CONECT      O11    2 C06  H1
CONECT      C12    3 C07  C13 H121
CONECT      C13    3 C10  C12 H131
CONECT      CL1    1 C08
CONECT      O15    1 C06
CONECT      F16    1 C10
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT      H1     1 O11
CONECT     H121    1 C12
CONECT     H131    1 C13
END   
HET    1XS             22
HETNAM     1XS 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
FORMUL      1XS    C11 H6 Cl1 F1 O3

RESIDUE   1XT     59
CONECT      C01    3 O02  O03  C04
CONECT      O02    2 C01  H1
CONECT      O03    1 C01
CONECT      C04    3 C01  C05  O08
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C04  C07
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C09  C13  H7
CONECT      C15    4 C12  O16  H8   H9
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C17  C21  H13
CONECT      C23    3 C20  C24  N27
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  N26  C35
CONECT      N26    2 C25  N27
CONECT      N27    3 C23  N26  C28
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C28  C32  H18
CONECT      C34    4 C30  H19  H20  H21
CONECT      C35    3 C25  O36  O37
CONECT      O36    2 C35  H22
CONECT      O37    1 C35
CONECT      H1     1 O02
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C29
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 O36
END   
HET    1XT             59
HETNAM     1XT 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-m
HETNAM   2 1XT ethylphenyl)-1H-pyrazole-3-carboxylic acid
FORMUL      1XT    C29 H22 N2 O6

RESIDUE   1XU     56
CONECT      C01    3 C02  N05  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  N04  C07
CONECT      N04    3 C03  N05  C06
CONECT      N05    2 C01  N04
CONECT      C06    3 N04  C08  C12
CONECT      C07    3 C03  C15  C19
CONECT      C08    3 C06  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  CL2
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C06  C11  H5
CONECT      CL1    1 C11
CONECT      CL2    1 C10
CONECT      C15    3 C07  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C07  C18  H9
CONECT      C20    4 C17  N21  H10  H11
CONECT      N21    3 C20  C22  H12
CONECT      C22    3 N21  C23  S29
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C23  C27  CL3
CONECT      S29    1 C22
CONECT      C30    3 C26  C31  O34
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C32  O34  C35
CONECT      O34    2 C30  C33
CONECT      C35    3 C33  O36  O37
CONECT      O36    2 C35  H18
CONECT      O37    1 C35
CONECT      CL3    1 C28
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 N21
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 O36
END   
HET    1XU             56
HETNAM     1XU 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-
HETNAM   2 1XU yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
FORMUL      1XU    C28 H18 Cl3 N3 O3 S1

RESIDUE   1XV     86
CONECT      C1     3 C9   C12  H1
CONECT      C2     3 C10  C12  H2
CONECT      C3     3 C5   C13  H3
CONECT      C4     3 C6   C13  H4
CONECT      CL4    1 C18
CONECT      C5     3 C3   C14  H5
CONECT      C6     3 C4   C14  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C17  H8
CONECT      C9     3 C1   C18  H9
CONECT      C10    3 C2   C18  H10
CONECT      C11    3 C16  C17  H11
CONECT      C12    3 C1   C2   C19
CONECT      C13    3 C3   C4   C21
CONECT      C14    3 C5   C6   N35
CONECT      C15    3 C7   C16  N37
CONECT      C16    3 C11  C15  N39
CONECT      C17    3 C8   C11  S47
CONECT      C18    3 CL4  C9   C10
CONECT      C19    3 C12  C20  C22
CONECT      C20    3 C19  C23  C34
CONECT      C21    3 C13  N38  O41
CONECT      C22    4 C19  C30  H22 H22A
CONECT      C23    4 C20  O45  H23 H23A
CONECT      C24    4 C31  C33  H24 H24A
CONECT      C25    4 C32  C33  H25 H25A
CONECT      C26    4 C28  N35  H26 H26A
CONECT      C27    4 C29  N35  H27 H27A
CONECT      C28    4 C26  N36  H28 H28A
CONECT      C29    4 C27  N36  H29 H29A
CONECT      C30    4 C22  O45  H30 H30A
CONECT      C31    4 C24  O46  H31 H31A
CONECT      C32    4 C25  O46  H32 H32A
CONECT      C33    4 C24  C25  N37  H33
CONECT      C34    4 C20  N36  H34 H34A
CONECT      N35    3 C14  C26  C27
CONECT      N36    3 C28  C29  C34
CONECT      N37    3 C15  C33 HN37
CONECT      N38    3 C21  S47 HN38
CONECT      N39    3 C16  O40  O42
CONECT      O40    1 N39
CONECT      O41    1 C21
CONECT      O42    1 N39
CONECT      O43    1 S47
CONECT      O44    1 S47
CONECT      O45    2 C23  C30
CONECT      O46    2 C31  C32
CONECT      S47    4 C17  N38  O43  O44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN37    1 N37
CONECT     HN38    1 N38
END   
HET    1XV             86
HETNAM     1XV 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]met
HETNAM   2 1XV hyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-
HETNAM   3 1XV 4-ylamino)phenyl]sulfonyl}benzamide
FORMUL      1XV    C34 H38 Cl1 N5 O7 S1

RESIDUE   1XW     27
CONECT      N19    3 C20  C30  H2
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N28  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C26  C27  H28
CONECT      C26    4 C24  C27  H29  H30
CONECT      C27    4 C24  C26  N28  H31
CONECT      N28    3 C21  C27  C29
CONECT      C29    4 N28  C30  H33  H34
CONECT      C30    4 N19  C29  C32  H35
CONECT      C32    3 C30  O33  OXT
CONECT      O33    1 C32
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      OXT    2 C32  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N19
END   
HET    1XW             27
HETNAM     1XW (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,
HETNAM   2 1XW 2-a]pyrazine-4-carboxylic acid
FORMUL      1XW    C9 H14 N2 O2

RESIDUE   1XX     17
CONECT      CAA    4 CAF  H1   H2   H3
CONECT      CAF    3 CAA  OAE  CAH
CONECT      OAE    2 CAF  CAI
CONECT      CAI    4 OAE  CAB  CAG  H4
CONECT      CAB    4 CAI  H5   H6   H7
CONECT      CAG    3 CAI  OAC  CAH
CONECT      OAC    1 CAG
CONECT      CAH    3 CAF  CAG  OAD
CONECT      OAD    2 CAH  H8
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 OAD
END   
HET    1XX             17
HETNAM     1XX (2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one
FORMUL      1XX    C6 H8 O3

RESIDUE   1XY     22
CONECT      N34    3 C35  H36  H2
CONECT      C35    4 N34  C37  C45  H37
CONECT      C37    4 C35  C38  H38  H39
CONECT      C38    4 C37  O39  H40  H41
CONECT      O39    2 C38  C40
CONECT      C40    3 O39  C41  C45
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C43  H43
CONECT      C43    3 C42  C44  H44
CONECT      C44    3 C43  C45  H45
CONECT      C45    3 C35  C40  C44
CONECT      H36    1 N34
CONECT      H37    1 C35
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C43
CONECT      H45    1 C44
CONECT      H2     1 N34
END   
HET    1XY             22
HETNAM     1XY (4R)-3,4-dihydro-2H-chromen-4-amine
FORMUL      1XY    C9 H11 N1 O1

RESIDUE   1XZ     68
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  CAM
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  NAH
CONECT      CAE    3 CAD  CAF  H3
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAY  NAV
CONECT      CAI    3 CAJ  NAH  OAK
CONECT      CAJ    4 CAI  CAL  H4   H5
CONECT      CAL    4 CAJ  H6   H7   H8
CONECT      CAM    3 CAB  NAN  OAO
CONECT      CAP    4 CAQ  NAN  H9   H10
CONECT      CAQ    3 CAP  CAR  NAU
CONECT      CAR    3 CAQ  NAS  H11
CONECT      CAX    3 CAY  CAZ  NAW
CONECT      CAY    3 CAG  CAX  CBC
CONECT      CAZ    3 CAX  CBA  H12
CONECT      CBA    3 CAZ  CBB  H13
CONECT      CBB    3 CBA  CBC  H14
CONECT      CBC    3 CAY  CBB  H15
CONECT      CBD    4 CBE  CBI  NAS  H16
CONECT      CBE    4 CBD  CBF  OBJ  H17
CONECT      CBF    4 CBE  CBG  H18  H19
CONECT      CBG    4 CBF  CBH  H20  H21
CONECT      CBH    4 CBG  CBI  H22  H23
CONECT      CBI    4 CBD  CBH  H24  H25
CONECT      CBK    4 OBJ  H26  H27  H28
CONECT      NAH    3 CAD  CAI  H29
CONECT      NAN    3 CAM  CAP  H30
CONECT      NAS    3 CAR  CBD  NAT
CONECT      NAT    2 NAS  NAU
CONECT      NAU    2 CAQ  NAT
CONECT      NAV    3 CAG  NAW  H31
CONECT      NAW    2 CAX  NAV
CONECT      OAK    1 CAI
CONECT      OAO    1 CAM
CONECT      OBJ    2 CBE  CBK
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAE
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAR
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 CBB
CONECT      H15    1 CBC
CONECT      H16    1 CBD
CONECT      H17    1 CBE
CONECT      H18    1 CBF
CONECT      H19    1 CBF
CONECT      H20    1 CBG
CONECT      H21    1 CBG
CONECT      H22    1 CBH
CONECT      H23    1 CBH
CONECT      H24    1 CBI
CONECT      H25    1 CBI
CONECT      H26    1 CBK
CONECT      H27    1 CBK
CONECT      H28    1 CBK
CONECT      H29    1 NAH
CONECT      H30    1 NAN
CONECT      H31    1 NAV
END   
HET    1XZ             68
HETNAM     1XZ 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methox
HETNAM   2 1XZ ycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylami
HETNAM   3 1XZ no)benzamide
FORMUL      1XZ    C27 H31 N7 O3

RESIDUE   1Y0     82
CONECT      N2     3 C1   C3   H1
CONECT      C1     4 N2   H3   H4   H5
CONECT      C3     4 N2   C5   C6   H6
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C17  C11  H11
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      C11    4 C9   C12  C16  H12
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    4 C11  C15  H13  H14
CONECT      N19    3 C17  C20  C30
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N28  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C26  C27  H28
CONECT      C26    4 C24  C27  H29  H30
CONECT      C27    4 C24  C26  N28  H31
CONECT      N28    3 C21  C27  C29
CONECT      C29    4 N28  C30  H33  H34
CONECT      C30    4 N19  C29  C32  H35
CONECT      C32    3 C30  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H36
CONECT      C35    4 N34  C37  C45  H37
CONECT      C37    4 C35  C38  H38  H39
CONECT      C38    4 C37  O39  H40  H41
CONECT      O39    2 C38  C40
CONECT      C40    3 O39  C41  C45
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C43  H43
CONECT      C43    3 C42  C44  H44
CONECT      C44    3 C43  C45  H45
CONECT      C45    3 C35  C40  C44
CONECT      H1     1 N2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 N34
CONECT      H37    1 C35
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C43
CONECT      H45    1 C44
END   
HET    1Y0             82
HETNAM     1Y0 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl
HETNAM   2 1Y0 )amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octa
HETNAM   3 1Y0 hydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carbox
HETNAM   4 1Y0 amide
FORMUL      1Y0    C30 H43 N5 O4

RESIDUE   1Y1    117
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 C1   C21  H2
CONECT      C3     3 C12  C20  H3
CONECT      C4     3 C13  C20  H4
CONECT      C5     3 C7   C22  H5
CONECT      C6     3 C10  C24  H6
CONECT      CL6    1 C32
CONECT      C7     3 C5   C25  H7
CONECT      C8     3 C11  C26  H8
CONECT      C9     3 C1   C29  H9
CONECT      C10    3 C6   C28  H10
CONECT      C11    3 C8   C31  H11
CONECT      C12    3 C3   C32  H12
CONECT      C13    3 C4   C32  H13
CONECT      C14    3 C18  C19  H14
CONECT      C15    3 C19  C28  H15
CONECT      C16    3 C25  C30  H16
CONECT      C17    3 C27  C31  H17
CONECT      C18    3 C14  N49  H18
CONECT      C19    3 C14  C15  C24
CONECT      C20    3 C3   C4   C21
CONECT      C21    3 C2   C20  C23
CONECT      C22    3 C5   C30  C33
CONECT      C23    3 C21  C29  C45
CONECT      C24    3 C6   C19  N49
CONECT      C25    3 C7   C16  N50
CONECT      C26    3 C8   C27  N52
CONECT      C27    3 C17  C26  N55
CONECT      C28    3 C10  C15  O62
CONECT      C29    3 C9   C23  O63
CONECT      C30    3 C16  C22  O62
CONECT      C31    3 C11  C17  S64
CONECT      C32    3 CL6  C12  C13
CONECT      C33    3 C22  N53  O57
CONECT      C34    4 C40  C42  H34 H34A
CONECT      C35    4 C41  C42  H35 H35A
CONECT      C36    4 C38  N50  H36 H36A
CONECT      C37    4 C39  N50  H37 H37A
CONECT      C38    4 C36  N51  H38 H38A
CONECT      C39    4 C37  N51  H39 H39A
CONECT      C40    4 C34  O61  H40 H40A
CONECT      C41    4 C35  O61  H41 H41A
CONECT      C42    4 C34  C35  C46  H42
CONECT      C43    4 N54  H43 H43A H43B
CONECT      C44    4 N54  H44 H44A H44B
CONECT      C45    4 C23  N51  H45 H45A
CONECT      C46    4 C42  N52  H46 H46A
CONECT      C47    4 C48  N54  H47 H47A
CONECT      C48    4 C47  O63  H48 H48A
CONECT      N49    3 C18  C24 HN49
CONECT      N50    3 C25  C36  C37
CONECT      N51    3 C38  C39  C45
CONECT      N52    3 C26  C46 HN52
CONECT      N53    3 C33  S64 HN53
CONECT      N54    3 C43  C44  C47
CONECT      N55    3 C27  O56  O58
CONECT      O56    1 N55
CONECT      O57    1 C33
CONECT      O58    1 N55
CONECT      O59    1 S64
CONECT      O60    1 S64
CONECT      O61    2 C40  C41
CONECT      O62    2 C28  C30
CONECT      O63    2 C29  C48
CONECT      S64    4 C31  N53  O59  O60
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN49    1 N49
CONECT     HN52    1 N52
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN53    1 N53
END   
HET    1Y1            117
HETNAM     1Y1 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-
HETNAM   2 1Y1 yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-ni
HETNAM   3 1Y1 tro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sul
HETNAM   4 1Y1 fonyl)benzamide
FORMUL      1Y1    C48 H52 Cl1 N7 O8 S1

RESIDUE   1Y2     26
CONECT      C30    3 O31  C32  OXT
CONECT      O31    1 C30
CONECT      C32    4 C30  N34  C42  H28
CONECT      N34    3 C32  H29  H2
CONECT      C42    4 C32  C43  C49  H39
CONECT      C43    4 C42  C44  H40  H41
CONECT      C44    4 C43  C45  H42  H43
CONECT      C45    4 C44  F46  F47  C48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      C48    4 C45  C49  H44  H45
CONECT      C49    4 C42  C48  H46  H47
CONECT      H28    1 C32
CONECT      H29    1 N34
CONECT      H39    1 C42
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 C44
CONECT      H43    1 C44
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 C49
CONECT      H47    1 C49
CONECT      H2     1 N34
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    1Y2             26
HETNAM     1Y2 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid
FORMUL      1Y2    C8 H13 F2 N1 O2

RESIDUE   1Y3     33
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O3   H4   H5
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C6   C15  H6
CONECT      C6     4 C4   C7   H7   H8
CONECT      C7     4 C6   C9   N14  H9
CONECT      C9     4 C7   N10  H10  H11
CONECT      N10    3 C9   C11  H18
CONECT      C11    4 N10  C13  C16  H12
CONECT      C13    4 C11  N14  H13  H14
CONECT      N14    3 C7   C13  C15
CONECT      C15    4 C4   N14  H16  H17
CONECT      C16    3 C11  O17  OXT
CONECT      O17    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 N10
CONECT      OXT    2 C16  HXT
CONECT      HXT    1 OXT
END   
HET    1Y3             33
HETNAM     1Y3 (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-c
HETNAM   2 1Y3 arboxylic acid
FORMUL      1Y3    C10 H18 N2 O3

RESIDUE   1Y4     26
CONECT      N19    3 C20  C28  H2
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N26  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  N26  H30  H31
CONECT      N26    3 C21  C25  C27
CONECT      C27    4 N26  C28  H33  H34
CONECT      C28    4 N19  C27  C30  H35
CONECT      C30    3 C28  O31  OXT
CONECT      O31    1 C30
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N19
END   
HET    1Y4             26
HETNAM     1Y4 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic a
HETNAM   2 1Y4 cid
FORMUL      1Y4    C8 H14 N2 O2

RESIDUE   1Y5     24
CONECT      N32    3 C33  H36  H2
CONECT      C33    4 N32  C34  C42  H37
CONECT      C34    4 C33  C35  H38  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  H42  H43
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H44
CONECT      C39    3 C38  C40  H45
CONECT      C40    3 C39  C41  H46
CONECT      C41    3 C40  C42  H47
CONECT      C42    3 C33  C37  C41
CONECT      H36    1 N32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C40
CONECT      H47    1 C41
CONECT      H2     1 N32
END   
HET    1Y5             24
HETNAM     1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine
FORMUL      1Y5    C10 H13 N1

RESIDUE   1Y6     15
CONECT      CBH    3 OAF  CBJ  OXT
CONECT      OAF    1 CBH
CONECT      CBJ    3 CBH  CAP  CAQ
CONECT      CAP    3 CBJ  CAN  H26
CONECT      CAN    3 CAP  CBI  H27
CONECT      CBI    3 CAN  FAM  CAO
CONECT      FAM    1 CBI
CONECT      CAO    3 CBI  CAQ  H28
CONECT      CAQ    3 CBJ  CAO  H29
CONECT      H26    1 CAP
CONECT      H27    1 CAN
CONECT      H28    1 CAO
CONECT      H29    1 CAQ
CONECT      OXT    2 CBH  HXT
CONECT      HXT    1 OXT
END   
HET    1Y6             15
HETNAM     1Y6 4-fluorobenzoic acid
FORMUL      1Y6    C7 H5 F1 O2

RESIDUE   1Y7     35
CONECT      O8     2 P1   H1
CONECT      P1     4 O8   O9   O10  O7
CONECT      O9     1 P1
CONECT      O10    2 P1   H2
CONECT      O7     2 P1   C7
CONECT      C7     4 O7   C6   H3   H4
CONECT      C6     4 C7   O6   C5   H5
CONECT      O6     2 C6   H6
CONECT      C5     4 C6   O5   C4   H7
CONECT      O5     2 C5   H8
CONECT      C4     4 C5   O4   C3   H9
CONECT      O4     2 C4   H10
CONECT      C3     4 C4   O3   C2   H11
CONECT      O3     2 C3   H12
CONECT      C2     4 C3   O2   C1   H13
CONECT      O2     2 C2   H14
CONECT      C1     4 C2   O1   H15  H16
CONECT      O1     2 C1   H17
xxCONECT      H1     1 O8
xxCONECT      H2     1 O10
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 O6
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H11    1 C3
CONECT      H12    1 O3
CONECT      H13    1 C2
CONECT      H14    1 O2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 O1
END   
HET    1Y7             35
HETNAM     1Y7 (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrog
HETNAM   2 1Y7 en phosphate
FORMUL      1Y7    C7 H17 O10 P1

RESIDUE   1Y8     21
CONECT      C4     4 C5   O6   H1   H2
CONECT      C5     4 C4   AS1  H3   H4
CONECT      C6     4 AS1  H5   H6   H7
CONECT      C7     4 AS1  H8   H9   H10
CONECT      C8     4 AS1  H11  H12  H13
CONECT      O6     2 C4   H14
CONECT      AS1    4 C5   C6   C7   C8
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 O6
END   
HET    1Y8             21
HETNAM     1Y8 2-(trimethyl-lambda~5~-arsanyl)ethanol
FORMUL      1Y8    C5 H14 As1 O1

RESIDUE   1Y9     33
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   C15  H2
CONECT      C3     4 C2   C4   C6   C11
CONECT      C4     3 C3   O5   H3
CONECT      O5     1 C4
CONECT      C6     4 C3   C7   H6   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H9   H10  H11
CONECT      C10    4 C8   H12  H13  H14
CONECT      C11    3 C3   C12  H15
CONECT      C12    3 C11  C13  C15
CONECT      C13    4 C12  O14  H18  H19
CONECT      O14    2 C13  H20
CONECT      C15    4 C2   C12  H21  H22
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 O14
CONECT      H21    1 C15
CONECT      H22    1 C15
END   
HET    1Y9             33
HETSYN     1Y9 (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en
HETSYN   2 1Y9 -1-yl)cyclopent-2-ene-1-carbaldehyde
HETNAM     1Y9 vibralactone, bound form
FORMUL      1Y9    C12 H18 O3

RESIDUE   1YA     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2   H1   H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   H5
CONECT      C6     4 N5   C7   C9   H7
CONECT      C7     4 C6   N8   H8   H9
CONECT      N8     3 C7   C8A  H4
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H10  H11
CONECT      N10    3 C9   C14  C18
CONECT      C11    3 C12  C16  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  H15
CONECT      C17    3 C11  N    O
CONECT      N      3 C17  CA   H16
CONECT      CA     4 N    CB   CT   H17
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     4 CB   CD   H20  H21
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   H22
CONECT      OE2    1 CD
CONECT      CT     3 CA   O2   O1
CONECT      O2     1 CT
CONECT      O1     2 CT   H23
CONECT      C18    3 N10  O5   H24
CONECT      O5     1 C18
CONECT      O      1 C17
CONECT      H1     1 NA2
CONECT      H2     1 NA2
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 N
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      H22    1 OE1
CONECT      H23    1 O1
CONECT      H24    1 C18
CONECT      H4     1 N8
END   
HET    1YA             57
HETNAM     1YA N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi
HETNAM   2 1YA n-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
FORMUL      1YA    C20 H23 N7 O7

RESIDUE   1YC     69
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAT  CBE
CONECT      NAT    3 CBC  CBA  H1
CONECT      CBA    3 NAT  NAA  NAS
CONECT      NAA    3 CBA  H2   H3
CONECT      NAS    2 CBA  CBG
CONECT      CBG    3 NAS  CBE  NBQ
CONECT      CBE    3 CBC  CBG  NAR
CONECT      NAR    2 CBE  CAL
CONECT      CAL    3 NAR  NBQ  H4
CONECT      NBQ    3 CBG  CAL  CBO
CONECT      CBO    4 NBQ  OAX  CBM  H5
CONECT      OAX    2 CBO  CBK
CONECT      CBK    4 OAX  CAN  CBI  H6
CONECT      CAN    4 CBK  OP3  H7   H8
CONECT      OP3    2 CAN  P2'
CONECT      P2'    4 OP3  O2'  OP2  OP1
CONECT      O2'    2 P2'  C2'
CONECT      OP2    2 P2'  H9
CONECT      OP1    1 P2'
CONECT      CBI    4 CBK  OAE  CBM  H10
CONECT      OAE    2 CBI  H11
CONECT      CBM    4 CBO  CBI  OAZ  H12
CONECT      OAZ    2 CBM  PBS
CONECT      PBS    4 OAZ  OAH  OAI  O5'
CONECT      OAH    2 PBS  H13
CONECT      OAI    1 PBS
CONECT      O5'    2 PBS  C5'
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H17
CONECT      O3'    2 C3'  H18
CONECT      C2'    4 O2'  C3'  C1'  H19
CONECT      C1'    4 O4'  C2'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 NAT
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAL
CONECT      H5     1 CBO
CONECT      H6     1 CBK
CONECT      H7     1 CAN
CONECT      H8     1 CAN
xxCONECT      H9     1 OP2
CONECT      H10    1 CBI
CONECT      H11    1 OAE
CONECT      H12    1 CBM
xxCONECT      H13    1 OAH
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C2'
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    1YC             69
HETNAM     1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-a
HETNAM   2 1YC mino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxid
HETNAM   3 1YC o-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.
HETNAM   4 1YC 1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one
FORMUL      1YC    C20 H24 N10 O13 P2

RESIDUE   1YD     69
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAT  CBE
CONECT      NAT    3 CBC  CBA  H1
CONECT      CBA    3 NAT  NAA  NAS
CONECT      NAA    3 CBA  H2   H3
CONECT      NAS    2 CBA  CBG
CONECT      CBG    3 NAS  CBE  NBQ
CONECT      CBE    3 CBC  CBG  NAR
CONECT      NAR    2 CBE  CAL
CONECT      CAL    3 NAR  NBQ  H4
CONECT      NBQ    3 CBG  CAL  CBO
CONECT      CBO    4 NBQ  CBI  OAX  H5
CONECT      CBI    4 CBO  OAG  CBM  H6
CONECT      OAG    2 CBI  H7
CONECT      OAX    2 CBO  CBK
CONECT      CBK    4 OAX  CAN  CBM  H8
CONECT      CAN    4 CBK  OAV  H9   H10
CONECT      OAV    2 CAN  PBR
CONECT      PBR    4 OAV  O3'  OAH  OAD
CONECT      O3'    2 PBR  C3'
CONECT      OAH    1 PBR
CONECT      OAD    2 PBR  H11
CONECT      CBM    4 CBI  CBK  OAZ  H12
CONECT      OAZ    2 CBM  PBS
CONECT      PBS    4 OAZ  OAI  OAE  O5'
CONECT      OAI    2 PBS  H13
CONECT      OAE    1 PBS
CONECT      O5'    2 PBS  C5'
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 O3'  C4'  C2'  H17
CONECT      C2'    4 C3'  O2'  C1'  H18
CONECT      O2'    2 C2'  H19
CONECT      C1'    4 O4'  C2'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 NAT
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAL
CONECT      H5     1 CBO
CONECT      H6     1 CBI
CONECT      H7     1 OAG
CONECT      H8     1 CBK
CONECT      H9     1 CAN
CONECT      H10    1 CAN
xxCONECT      H11    1 OAD
CONECT      H12    1 CBM
xxCONECT      H13    1 OAI
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 C2'
CONECT      H19    1 O2'
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    1YD             69
HETNAM     1YD 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6
HETNAM   2 1YD -amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxi
HETNAM   3 1YD dooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tet
HETNAM   4 1YD raoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6
HETNAM   5 1YD -one
FORMUL      1YD    C20 H24 N10 O13 P2

RESIDUE   1YE     35
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  CAS  CAR
CONECT      CAS    3 CAQ  CAJ  CAT
CONECT      CAJ    3 CAS  CAH  H1
CONECT      CAH    3 CAJ  CAN  H2
CONECT      CAN    3 CAH  CAA  CAO
CONECT      CAA    4 CAN  H3   H4   H5
CONECT      CAO    3 CAN  CAB  CAT
CONECT      CAB    4 CAO  H6   H7   H8
CONECT      CAT    3 CAS  CAO  OAL
CONECT      OAL    2 CAT  CAU
CONECT      CAU    3 OAL  CAR  CAP
CONECT      CAR    3 CAQ  CAU  CAI
CONECT      CAI    3 CAR  CAF  H9
CONECT      CAF    3 CAI  CAG  H10
CONECT      CAG    3 CAF  CAP  H11
CONECT      CAP    3 CAU  CAG  CAK
CONECT      CAK    4 CAP  CAM  H12  H13
CONECT      CAM    3 CAK  OAE  OAC
CONECT      OAE    2 CAM  H14
CONECT      OAC    1 CAM
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAI
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 OAE
END   
HET    1YE             35
HETNAM     1YE (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
FORMUL      1YE    C17 H14 O4

RESIDUE   1YF     64
CONECT      O1F    1 C1F
CONECT      C1F    3 O1F  N3Q  H2
CONECT      N3Q    3 C1F  C3Q  H1
CONECT      C3Q    4 N3Q  C2Q  C4Q  H3
CONECT      C2Q    4 C3Q  O2Q  C1Q  H4
CONECT      O2Q    2 C2Q  H5
CONECT      C4Q    4 C3Q  O4Q  C5Q  H6
CONECT      O4Q    2 C4Q  H7
CONECT      C5Q    4 C4Q  C6Q  O5Q  H8
CONECT      C6Q    4 C5Q  H9   H10  H11
CONECT      O5Q    2 C5Q  C1Q
CONECT      C1Q    4 C2Q  O5Q  O3B  H12
CONECT      O3B    2 C1Q  PB
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H13
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H15  H16
CONECT      C4'    4 C5'  O4'  C3'  H17
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H18
CONECT      O3'    2 C3'  H19
CONECT      C2'    4 C3'  C1'  H20  H21
CONECT      C1'    4 O4'  C2'  N1   H22
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H23
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H24  H25  H26
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H27
CONECT      O4     1 C4
CONECT      H2     1 C1F
CONECT      H3     1 C3Q
CONECT      H4     1 C2Q
CONECT      H5     1 O2Q
CONECT      H6     1 C4Q
CONECT      H7     1 O4Q
CONECT      H8     1 C5Q
CONECT      H9     1 C6Q
CONECT      H10    1 C6Q
CONECT      H11    1 C6Q
CONECT      H12    1 C1Q
xxCONECT      H13    1 O1B
xxCONECT      H14    1 O2A
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C2'
CONECT      H21    1 C2'
CONECT      H22    1 C1'
CONECT      H23    1 C6
CONECT      H24    1 C5M
CONECT      H25    1 C5M
CONECT      H26    1 C5M
CONECT      H27    1 N3
CONECT      H1     1 N3Q
END   
HET    1YF             64
HETNAM     1YF  [(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidany
HETNAM   2 1YF l)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanyli
HETNAM   3 1YF dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi
HETNAM   4 1YF danyl-phosphoryl] hydrogen phosphate
FORMUL      1YF    C17 H27 N3 O15 P2

RESIDUE   1YG     50
CONECT      C5     3 C7   C8   O2
CONECT      C7     3 C5   N4   H1
CONECT      C8     4 C5   C10  C11  C12
CONECT      C9     3 C14  S6   S13
CONECT      C10    4 C8   H2   H3   H4
CONECT      C11    4 C8   H5   H6   H7
CONECT      C12    4 C8   H8   H9   H10
CONECT      C14    3 C9   N16  H11
CONECT      C15    3 N16  N17  S13
CONECT      N4     2 C7   C1
CONECT      C1     3 N4   O2   C3
CONECT      O2     2 C5   C1
CONECT      C3     4 C1   S6   H12  H13
CONECT      S6     2 C9   C3
CONECT      N16    2 C14  C15
CONECT      N17    3 C15  C18  H14
CONECT      C18    3 N17  O20  C19
CONECT      O20    1 C18
CONECT      C19    4 C18  C22  C21  H15
CONECT      C22    4 C19  H16  H17  H18
CONECT      C21    3 C19  C24  C23
CONECT      C24    3 C21  C26  H19
CONECT      C26    3 C24  C27  H20
CONECT      C27    3 C26  C25  H21
CONECT      C25    3 C27  C23  H22
CONECT      C23    3 C21  C25  H23
CONECT      S13    2 C9   C15
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C25
CONECT      H23    1 C23
END   
HET    1YG             50
HETNAM     1YG (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfan
HETNAM   2 1YG yl}-1,3-thiazol-2-yl)-2-phenylpropanamide
FORMUL      1YG    C20 H23 N3 O2 S2

RESIDUE   1YH     81
CONECT      N2     3 C1   C3   H1
CONECT      C1     4 N2   H3   H4   H5
CONECT      C3     4 N2   C5   C6   H6
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H14
CONECT      C9     4 N8   C17  C11  H15
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      C11    4 C9   C12  C16  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C11  C15  H21  H22
CONECT      N19    3 C17  C20  C28
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N26  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  N26  H30  H31
CONECT      N26    3 C21  C25  C27
CONECT      C27    4 N26  C28  H33  H34
CONECT      C28    4 N19  C27  C30  H35
CONECT      C30    3 C28  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H36
CONECT      C33    4 N32  C35  C43  H37
CONECT      C35    4 C33  C36  H38  H39
CONECT      C36    4 C35  O37  H40  H41
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C39  C43
CONECT      C39    3 C38  C40  H42
CONECT      C40    3 C39  C41  H43
CONECT      C41    3 C40  C42  H44
CONECT      C42    3 C41  C43  H45
CONECT      C43    3 C33  C38  C42
CONECT      H1     1 N2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H14    1 N8
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 N32
CONECT      H37    1 C33
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C39
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C42
END   
HET    1YH             81
HETNAM     1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S
HETNAM   2 1YH )-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,
HETNAM   3 1YH 2-a]pyrazine-3-carboxamide
FORMUL      1YH    C29 H43 N5 O4

RESIDUE   1YI     89
CONECT      C13    4 C11  C14  O4   H1
CONECT      C15    4 C14  O2   S1   H2
CONECT      C17    3 C16  C19  H3
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C18  H4
CONECT      C22    4 C24  C19  H5   H6
CONECT      C24    3 C22  C28  C27
CONECT      C26    4 C36  C37  C38  N8
CONECT      C28    3 C24  C33  H7
CONECT      C11    4 C13  C12  O3   H8
CONECT      C12    4 C11  C16  O2   H9
CONECT      C14    4 C13  C15  O5   H10
CONECT      C16    3 C17  C12  C18
CONECT      C18    3 C21  C16  H11
CONECT      C19    3 C17  C20  C22
CONECT      C23    4 S1   H12  H13  H14
CONECT      C25    4 C20  H15  H16  H17
CONECT      C27    3 C24  C32  H18
CONECT      C29    3 C30  C32  C33
CONECT      C30    4 C29  C31  H19  H20
CONECT      C31    4 C30  C34  H21  H22
CONECT      C32    3 C27  C29  H23
CONECT      C33    3 C28  C29  H24
CONECT      C34    4 C31  C35  H25  H26
CONECT      C35    3 C34  N8   O6
CONECT      C36    3 C26  N9   O7
CONECT      C37    4 C26  H27  H28  H29
CONECT      C38    4 C26  H30  H31  H32
CONECT      N8     3 C26  C35  H33
CONECT      N9     3 C36  H34  C39
CONECT      O2     2 C15  C12
CONECT      O3     2 C11  H36
CONECT      O4     2 C13  H37
CONECT      O5     2 C14  H38
CONECT      O6     1 C35
CONECT      O7     1 C36
CONECT      S1     2 C15  C23
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C18
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 N8
CONECT      H34    1 N9
CONECT      H36    1 O3
CONECT      H37    1 O4
CONECT      H38    1 O5
CONECT      C39    4 N9   C40  H35  H39
CONECT      C40    4 C39  N41  H40  H41
CONECT      N41    3 C40  C42  C43
CONECT      C42    4 N41  H42  H43  H44
CONECT      C43    4 N41  H45  H46  H47
CONECT      H35    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C42
CONECT      H44    1 C42
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 C43
END   
HET    1YI             89
HETSYN     1YI LX2761
HETNAM     1YI N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-
HETNAM   2 1YI 5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidany
HETNAM   3 1YI l)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanam
HETNAM   4 1YI ide
FORMUL      1YI    C32 H47 N3 O6 S

RESIDUE   1YJ     55
CONECT      N3     3 C2   C4   H23
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C4A    3 C8A  C4   N5
CONECT      C4     3 N3   C4A  O4
CONECT      N8     3 C8A  C7   H1
CONECT      C7     4 N8   C6   H3   H4
CONECT      C6     4 C7   N5   C9   H5
CONECT      N5     3 C4A  C6   H6
CONECT      C9     4 C6   N10  H8   H2
CONECT      N10    3 C9   C4'  H7
CONECT      C4'    3 N10  C3'  C5'
CONECT      C3'    3 C4'  C2'  H9
CONECT      C2'    3 C3'  C1'  H10
CONECT      C1'    3 C2'  C6'  C11
CONECT      C6'    3 C1'  C5'  H11
CONECT      C5'    3 C4'  C6'  H12
CONECT      C11    3 C1'  N    O11
CONECT      N      3 C11  CA   H13
CONECT      CA     4 N    C    CB   H14
CONECT      C      3 CA   OX2  OX1
CONECT      OX2    2 C    H15
CONECT      OX1    1 C
CONECT      CB     4 CA   CG   H16  H17
CONECT      CG     4 CB   CD   H18  H19
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H20
CONECT      O11    1 C11
CONECT      O4     1 C4
CONECT      N2     3 C2   H21  H22
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 N5
CONECT      H8     1 C9
CONECT      H9     1 C3'
CONECT      H10    1 C2'
CONECT      H11    1 C6'
CONECT      H12    1 C5'
CONECT      H13    1 N
CONECT      H14    1 CA
CONECT      H15    1 OX2
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 OE2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N3
CONECT      H1     1 N8
CONECT      H2     1 C9
CONECT      H7     1 N10
END   
HET    1YJ             55
HETNAM     1YJ N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi
HETNAM   2 1YJ n-6-yl]methyl}amino)benzoyl]-L-glutamic acid
FORMUL      1YJ    C19 H23 N7 O6

RESIDUE   1YK     72
CONECT      C26    4 C14  H1   H2   H3
CONECT      C14    4 C26  C15  C13  O8
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    4 C15  C17  H6   H7
CONECT      C17    4 C16  C18  C22  O2
CONECT      C18    4 C17  C13  C19  C25
CONECT      C13    4 C14  C18  C12  O9
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    3 C12  C10  C7
CONECT      C10    3 C11  C9   O8
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   O6   C1
CONECT      O6     2 C8   C7
CONECT      C7     3 C11  O6   O7
CONECT      O7     1 C7
CONECT      C1     3 C8   C6   C2
CONECT      C6     3 C1   C5   H11
CONECT      C5     3 C6   C4   O5
CONECT      C4     3 C5   C3   O4
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C1   C3   H12
CONECT      O3     2 C3   C27
CONECT      C27    4 O3   H13  H14  H15
CONECT      O4     2 C4   C28
CONECT      C28    4 O4   H16  H17  H18
CONECT      O5     2 C5   C29
CONECT      C29    4 O5   H19  H20  H21
CONECT      O8     2 C14  C10
CONECT      O9     2 C13  H22
CONECT      C19    3 C18  O1   C20
CONECT      O1     1 C19
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    4 C17  C21  C24  C23
CONECT      C24    4 C22  H25  H26  H27
CONECT      C23    4 C22  H28  H29  H30
CONECT      C25    4 C18  H31  H32  H33
CONECT      O2     2 C17  H34
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C9
CONECT      H11    1 C6
CONECT      H12    1 C2
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 O9
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 O2
END   
HET    1YK             72
HETSYN     1YK (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetrame
HETSYN   2 1YK thyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexa
HETSYN   3 1YK hydro-4H, 11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-di
HETSYN   4 1YK one
HETNAM     1YK territrem B
FORMUL      1YK    C29 H34 O9

RESIDUE   1YL     35
CONECT      C18    4 C4   H1   H2   H3
CONECT      C4     3 C18  C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C10  H6
CONECT      C10    3 C1   C5   C9
CONECT      C5     3 C4   C10  C6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C10  C8   C11
CONECT      C11    3 C9   O21  C12
CONECT      O21    1 C11
CONECT      C12    3 C11  O20  C13
CONECT      O20    1 C12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C8   C13  O19
CONECT      O19    2 C14  C16
CONECT      C16    4 O19  C15  H11  H12
CONECT      C15    4 C13  C16  C17  H13
CONECT      C17    4 C15  H14  H15  H16
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
END   
HET    1YL             35
HETSYN     1YL (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,
HETSYN   2 1YL 11-dione
HETNAM     1YL Dihydrotanshinone I
FORMUL      1YL    C18 H14 O3

RESIDUE   1YM     44
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      O5     1 C4
CONECT      N6     3 C7   C4   H6
CONECT      C7     3 N6   C8   N12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  N12  H8
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  H10
CONECT      C19    3 C15  O20  O21
CONECT      C22    3 C9   N23  S26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C27  C25
CONECT      C27    4 C24  F28  F29  F30
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 O5   N6   N3
CONECT      N12    2 C7   C11
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H12
CONECT      O20    1 C19
CONECT      O21    2 C19  H13
CONECT      C25    3 C24  S26  H14
CONECT      S26    2 C22  C25
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 N3
CONECT      H12    1 C18
CONECT      H13    1 O21
CONECT      H14    1 C25
END   
HET    1YM             44
HETNAM     1YM 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-
HETNAM   2 1YM thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid
FORMUL      1YM    C18 H14 F3 N5 O3 S1

RESIDUE   1YN     87
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  N08  C16
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  C04  N05  H7
CONECT      C04    4 C03  H8   H9   H10
CONECT      N05    3 C03  C06  N10
CONECT      C06    3 N05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C11  C06  C09
CONECT      C09    3 N08  N10  H11
CONECT      N10    2 N05  C09
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  N17
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      N17    3 C14  C18  C22
CONECT      C18    4 N17  C19  H15  H16
CONECT      C19    4 C18  N20  H17  H18
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22  H19  H20
CONECT      C22    4 N17  C21  H21  H22
CONECT      C23    3 N20  C24  C28
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C23  C27  H26
CONECT      O29    2 C26  C30
CONECT      C30    4 O29  C31  H27  H28
CONECT      C31    4 C30  C32  O35  H29
CONECT      C32    4 C31  O33  H30  H31
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  O35  C36  C42
CONECT      O35    2 C31  C34
CONECT      C36    4 C34  N37  H32  H33
CONECT      N37    3 C36  C38  N41
CONECT      C38    3 N37  N39  H34
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  N41  H35
CONECT      N41    2 N37  C40
CONECT      C42    3 C34  C43  C47
CONECT      C43    3 C42  C44  CL9
CONECT      C44    3 C43  C45  H36
CONECT      C45    3 C44  C46  CL8
CONECT      C46    3 C45  C47  H37
CONECT      C47    3 C42  C46  H38
CONECT      CL8    1 C45
CONECT      CL9    1 C43
CONECT      H1     1 C12
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C09
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C36
CONECT      H33    1 C36
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C44
CONECT      H37    1 C46
CONECT      H38    1 C47
END   
HET    1YN             87
HETSYN     1YN Itraconazole
HETNAM     1YN 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor
HETNAM   2 1YN ophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4
HETNAM   3 1YN -yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3
HETNAM   4 1YN H-1,2,4-triazol-3-one
FORMUL      1YN    C35 H38 Cl2 N8 O4

RESIDUE   1YO     27
CONECT      CAA    4 CAL  HAC  HAA  HAB
CONECT      CAC    3 CAD  CAE  HAD
CONECT      CAD    3 CAC  CAF  HAE
CONECT      CAE    3 CAC  CAL  HAF
CONECT      CAF    3 CAD  CAM  HAG
CONECT      CAG    3 NAI  NAO  HAH
CONECT      CAH    4 CAM  SAK  HAI  HAJ
CONECT      CAL    3 CAA  CAE  CAM
CONECT      CAM    3 CAF  CAH  CAL
CONECT      CAN    3 NAJ  NAO  SAK
CONECT      NAB    3 NAO  HAL  HAK
CONECT      NAI    2 CAG  NAJ
CONECT      NAJ    2 CAN  NAI
CONECT      NAO    3 CAG  CAN  NAB
CONECT      SAK    2 CAH  CAN
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
CONECT      HAB    1 CAA
CONECT      HAD    1 CAC
CONECT      HAE    1 CAD
CONECT      HAF    1 CAE
CONECT      HAG    1 CAF
CONECT      HAH    1 CAG
CONECT      HAI    1 CAH
CONECT      HAJ    1 CAH
CONECT      HAL    1 NAB
CONECT      HAK    1 NAB
END   
HET    1YO             27
HETNAM     1YO 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
FORMUL      1YO    C10 H12 N4 S1

RESIDUE   1YP     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N1   H4   H5
CONECT      C3     3 N1   O1   N2
CONECT      N6     3 C15  N5   H6
CONECT      C7     3 C8   C9   C6
CONECT      C8     3 C7   N3   H7
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N4   H9
CONECT      C13    3 C9   N4   H10
CONECT      C14    3 C11  N5   O3
CONECT      C15    3 N6   O2   O3
CONECT      C16    3 C6   N7   S1
CONECT      C19    4 C17  F1   F2   F3
CONECT      N1     3 C2   C3   H11
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   H12
CONECT      C4     3 N2   C5   N3
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C7   C16  C5
CONECT      N3     2 C8   C4
CONECT      N4     2 C12  C13
CONECT      N5     2 N6   C14
CONECT      O2     1 C15
CONECT      O3     2 C14  C15
CONECT      N7     2 C16  C17
CONECT      C17    3 C19  N7   C18
CONECT      C18    3 C17  S1   H14
CONECT      S1     2 C16  C18
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N1
CONECT      H12    1 N2
CONECT      H13    1 C5
CONECT      H14    1 C18
END   
HET    1YP             47
HETNAM     1YP 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-
HETNAM   2 1YP 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin
HETNAM   3 1YP -6-yl}urea
FORMUL      1YP    C19 H14 F3 N7 O3 S1

RESIDUE   1YQ     45
CONECT      O12    1 C0X
CONECT      C17    2 C15  N19
CONECT      C00    3 C01  C05  H1
CONECT      C01    3 C00  C02  CL1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      CL1    1 C01
CONECT      O0A    2 C04  C0C
CONECT      O0B    2 C05  C0O
CONECT      C0C    3 O0A  C0D  C0H
CONECT      C0D    3 C0C  C0E  H7
CONECT      C0E    3 C0D  C0F  H8
CONECT      C0F    3 C0E  C0G  H9
CONECT      C0G    3 C0F  C0H  C0M
CONECT      C0H    3 C0C  C0G  H10
CONECT      C0M    3 C0G  C15  H11
CONECT      C0O    4 O0B  C0P  H12  H13
CONECT      C0P    4 C0O  N0S  H14  H15
CONECT      N0S    3 C0P  C0V  C0Z
CONECT      C0V    3 N0S  N0W  O10
CONECT      N0W    3 C0V  C0X  H16
CONECT      C0X    3 O12  N0W  C0Y
CONECT      C0Y    3 C0X  C0Z  H17
CONECT      C0Z    3 N0S  C0Y  H18
CONECT      O10    1 C0V
CONECT      C15    3 C17  C0M  H19
CONECT      N19    1 C17
CONECT      H1     1 C00
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H7     1 C0D
CONECT      H8     1 C0E
CONECT      H9     1 C0F
CONECT      H10    1 C0H
CONECT      H11    1 C0M
CONECT      H12    1 C0O
CONECT      H13    1 C0O
CONECT      H14    1 C0P
CONECT      H15    1 C0P
CONECT      H16    1 N0W
CONECT      H17    1 C0Y
CONECT      H18    1 C0Z
CONECT      H19    1 C15
END   
HET    1YQ             45
HETSYN     1YQ (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydrop
HETSYN   2 1YQ yrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile
HETNAM     1YQ (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidi
HETNAM   2 1YQ n-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
FORMUL      1YQ    C21 H16 Cl1 N3 O4

RESIDUE   1YR     45
CONECT      C15    3 C17  C0M  H1
CONECT      C17    2 C15  N19
CONECT      C00    3 C01  C05  H3
CONECT      C01    3 C00  C02  CL1
CONECT      C02    3 C01  C03  H4
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      CL1    1 C01
CONECT      O0A    2 C04  C0C
CONECT      O0B    2 C05  C0O
CONECT      C0C    3 O0A  C0D  C0H
CONECT      C0D    3 C0C  C0E  H9
CONECT      C0E    3 C0D  C0F  BR1
CONECT      C0F    3 C0E  C0G  H10
CONECT      C0G    3 C0F  C0H  C0M
CONECT      C0H    3 C0C  C0G  H11
CONECT      BR1    1 C0E
CONECT      C0M    3 C15  C0G  H12
CONECT      C0O    4 O0B  C0P  H14  H15
CONECT      C0P    4 C0O  N0S  H16  H17
CONECT      N0S    3 C0P  C0V  C0Z
CONECT      C0V    3 N0S  N0W  O10
CONECT      N0W    3 C0V  C0X  H18
CONECT      C0X    3 N0W  C0Y  O12
CONECT      C0Y    3 C0X  C0Z  H19
CONECT      C0Z    3 N0S  C0Y  H20
CONECT      O10    1 C0V
CONECT      O12    1 C0X
CONECT      N19    1 C17
CONECT      H1     1 C15
CONECT      H3     1 C00
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H9     1 C0D
CONECT      H10    1 C0F
CONECT      H11    1 C0H
CONECT      H12    1 C0M
CONECT      H14    1 C0O
CONECT      H15    1 C0O
CONECT      H16    1 C0P
CONECT      H17    1 C0P
CONECT      H18    1 N0W
CONECT      H19    1 C0Y
CONECT      H20    1 C0Z
END   
HET    1YR             45
HETSYN     1YR (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydrop
HETSYN   2 1YR yrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile
HETNAM     1YR (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydro
HETNAM   2 1YR pyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitr
HETNAM   3 1YR ile
FORMUL      1YR    C21 H15 Br1 Cl1 N3 O4

RESIDUE   1YS     70
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C67  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N64
CONECT      C10    3 C9   C11  F63
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O61  H7
CONECT      C23    4 C21  C25  N33  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    3 C25  C29  O32
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      N33    3 C23  C35  H14
CONECT      C35    4 N33  C38  H16  H17
CONECT      C38    3 C35  C39  C46
CONECT      C39    3 C38  C41  H18
CONECT      C41    3 C39  C42  C48
CONECT      C42    3 C41  C44  H19
CONECT      C44    3 C42  C46  H20
CONECT      C46    3 C38  C44  H21
CONECT      C48    4 C41  C49  C53  C57
CONECT      C49    4 C48  H22  H23  H24
CONECT      C53    4 C48  H25  H26  H27
CONECT      C57    4 C48  H28  H29  H30
CONECT      O61    2 C21  H31
CONECT      F63    1 C10
CONECT      N64    3 C9   H32  H33
CONECT      C67    4 C5   F68  F69  F70
CONECT      F68    1 C67
CONECT      F69    1 C67
CONECT      F70    1 C67
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H14    1 N33
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C39
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 N64
CONECT      H33    1 N64
END   
HET    1YS             70
HETNAM     1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf
HETNAM   2 1YS luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami
HETNAM   3 1YS no]tetrahydro-2H-thiopyran-4-ol 1-oxide
FORMUL      1YS    C26 H31 F7 N2 O3 S1

RESIDUE   1YT     74
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C67  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N64
CONECT      C10    3 C9   C11  F63
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O61  H7
CONECT      C23    4 C21  C25  N33  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    3 C25  C29  O32
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      N33    3 C23  C35  H14
CONECT      C35    4 N33  C38  H16  H17
CONECT      C38    3 C35  C39  C46
CONECT      C39    3 C38  C41  H18
CONECT      C41    3 C39  C42  C48
CONECT      C42    3 C41  C44  H19
CONECT      C44    3 C42  C46  H20
CONECT      C46    3 C38  C44  H21
CONECT      C48    4 C41  C49  C53  C57
CONECT      C49    4 C48  H22  H23  H24
CONECT      C53    4 C48  H25  H26  H27
CONECT      C57    4 C48  H28  H29  H30
CONECT      O61    2 C21  H31
CONECT      F63    1 C10
CONECT      N64    3 C9   H32  H33
CONECT      C67    4 C5   O70  H34  H35
CONECT      O70    2 C67  C71
CONECT      C71    4 O70  H36  H37  H38
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H14    1 N33
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C39
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 N64
CONECT      H33    1 N64
CONECT      H34    1 C67
CONECT      H35    1 C67
CONECT      H36    1 C71
CONECT      H37    1 C71
CONECT      H38    1 C71
END   
HET    1YT             74
HETNAM     1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-triflu
HETNAM   2 1YT oro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbe
HETNAM   3 1YT nzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
FORMUL      1YT    C27 H36 F4 N2 O4 S1

RESIDUE   1YU     70
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C67  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N64
CONECT      C10    3 C9   C11  F63
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O61  H7
CONECT      C23    4 C21  C25  N33  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    3 C25  C29  O32
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      N33    3 C23  C35  H14
CONECT      C35    4 N33  C38  H16  H17
CONECT      C38    3 C35  C39  C46
CONECT      C39    3 C38  C41  H18
CONECT      C41    3 C39  C42  C48
CONECT      C42    3 C41  C44  H19
CONECT      C44    3 C42  C46  H20
CONECT      C46    3 C38  C44  H21
CONECT      C48    4 C41  C49  C53  C57
CONECT      C49    4 C48  H22  H23  H24
CONECT      C53    4 C48  H25  H26  H27
CONECT      C57    4 C48  H28  H29  H30
CONECT      O61    2 C21  H31
CONECT      F63    1 C10
CONECT      N64    3 C9   H32  H33
CONECT      C67    4 C5   F68  F69  F70
CONECT      F68    1 C67
CONECT      F69    1 C67
CONECT      F70    1 C67
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H14    1 N33
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C39
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 N64
CONECT      H33    1 N64
END   
HET    1YU             70
HETNAM     1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf
HETNAM   2 1YU luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami
HETNAM   3 1YU no]tetrahydro-2H-thiopyran-4-ol 1-oxide
FORMUL      1YU    C26 H31 F7 N2 O3 S1

RESIDUE   1YV     46
CONECT      O23    1 S24
CONECT      S24    4 O23  O22  C18  N21
CONECT      O22    1 S24
CONECT      C18    4 S24  C2   C1   H1
CONECT      C2     4 C18  H2   H3   H4
CONECT      C1     4 C18  H5   H6   H7
CONECT      N21    3 S24  C12  H8
CONECT      C12    4 N21  C19  H9   H10
CONECT      C19    4 C12  C3   C17  H11
CONECT      C3     4 C19  H12  H13  H14
CONECT      C17    3 C19  C10  C11
CONECT      C10    3 C17  C8   H15
CONECT      C11    3 C17  C9   H16
CONECT      C9     3 C11  C16  H17
CONECT      C16    3 C9   C8   C15
CONECT      C8     3 C10  C16  H18
CONECT      C15    3 C16  C6   C7
CONECT      C6     3 C15  C4   H19
CONECT      C7     3 C15  C5   H20
CONECT      C5     3 C7   C14  H21
CONECT      C14    3 C5   C4   C13
CONECT      C4     3 C6   C14  H22
CONECT      C13    2 C14  N20
CONECT      N20    1 C13
CONECT      H1     1 C18
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N21
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C19
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C5
CONECT      H22    1 C4
END   
HET    1YV             46
HETNAM     1YV N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo
HETNAM   2 1YV namide
FORMUL      1YV    C19 H22 N2 O2 S1

RESIDUE   1YW     42
CONECT      O21    1 C22
CONECT      C22    3 O21  C20  N19
CONECT      C20    4 C22  H1   H2   H3
CONECT      N19    3 C22  C18  H4
CONECT      C18    4 N19  C17  H5   H6
CONECT      C17    4 C18  O8   C9   H7
CONECT      O8     2 C17  N10
CONECT      C9     4 C17  C6   H8   H9
CONECT      C6     3 C9   N10  C4
CONECT      N10    2 O8   C6
CONECT      C4     3 C6   C2   C5
CONECT      C2     3 C4   C1   H10
CONECT      C5     3 C4   C3   H11
CONECT      C3     3 C5   F7   C11
CONECT      F7     1 C3
CONECT      C11    3 C3   C1   N15
CONECT      C1     3 C2   C11  H12
CONECT      N15    3 C11  C13  C14
CONECT      C13    4 N15  C12  H13  H14
CONECT      C14    4 N15  C16  H15  H16
CONECT      C16    4 C14  C12  H17  H18
CONECT      C12    4 C13  C16  H19  H20
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 N19
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C17
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C2
CONECT      H11    1 C5
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C12
CONECT      H20    1 C12
END   
HET    1YW             42
HETNAM     1YW N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dih
HETNAM   2 1YW ydro-1,2-oxazol-5-yl}methyl)acetamide
FORMUL      1YW    C16 H20 F1 N3 O2

RESIDUE   1YX     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   S1   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      S1     4 C2   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C4   H8
CONECT      C4     4 N1   C5   H9   H10
CONECT      C5     4 C4   C6   O3   H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     3 C6   N2   C8
CONECT      N2     2 C7   O3
CONECT      O3     2 C5   N2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  N3
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C8   C12  H16
CONECT      F1     1 C12
CONECT      N3     3 C11  C14  C17
CONECT      C14    4 N3   C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  N4   H21
CONECT      C17    4 N3   C16  H22  H23
CONECT      N4     3 C16  C18  H24
CONECT      C18    3 N4   O4   C19
CONECT      O4     1 C18
CONECT      C19    4 C18  H25  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N1
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 N4
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
END   
HET    1YX             56
HETNAM     1YX N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)am
HETNAM   2 1YX ino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolid
HETNAM   3 1YX in-3-yl]acetamide
FORMUL      1YX    C19 H27 F1 N4 O4 S1

RESIDUE   1YY     65
CONECT      C22    4 C21  H1   H2   H3
CONECT      C21    4 C22  C20  N3   H4
CONECT      C20    4 C21  O4   H5   H6
CONECT      O4     2 C20  C19
CONECT      C19    4 O4   C18  H7   H8
CONECT      C18    4 C19  N3   H9   H10
CONECT      N3     3 C21  C18  C5
CONECT      C5     4 N3   C3   H12  H13
CONECT      C3     4 C5   C2   N2   H14
CONECT      C2     4 C3   N1   H15  H16
CONECT      N1     3 C2   S1   C1
CONECT      S1     4 N1   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   S2
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   S2   H19
CONECT      S2     2 C6   C9
CONECT      C1     4 N1   C4   H20  H21
CONECT      C4     4 C1   N2   H22  H23
CONECT      N2     3 C3   C4   C10
CONECT      C10    3 N2   C15  C11
CONECT      C15    3 C10  C14  H24
CONECT      C14    3 C15  C13  H25
CONECT      C11    3 C10  C12  H26
CONECT      C12    3 C11  C13  H27
CONECT      C13    3 C14  C12  C16
CONECT      C16    4 C13  C23  C17  O3
CONECT      C23    4 C16  F2   F3   F1
CONECT      F2     1 C23
CONECT      F3     1 C23
CONECT      F1     1 C23
CONECT      C17    4 C16  H28  H29  H30
CONECT      O3     2 C16  H31
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C15
CONECT      H25    1 C14
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 O3
END   
HET    1YY             65
HETNAM     1YY (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpho
HETNAM   2 1YY lin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-y
HETNAM   3 1YY l]phenyl}propan-2-ol
FORMUL      1YY    C23 H30 F3 N3 O4 S2

RESIDUE   1YZ     42
CONECT      N1     3 N2   C3   C6
CONECT      N2     2 N1   C1
CONECT      C1     3 N2   C2   C5
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 N1   C2   H1
CONECT      N3     3 C2   C4   H2
CONECT      C4     3 N3   N4   O1
CONECT      N4     3 C4   H4   H3
CONECT      O1     1 C4
CONECT      C5     3 C1   N5   O2
CONECT      N5     3 C5   H5   H6
CONECT      O2     1 C5
CONECT      C6     3 N1   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C6   C11  C15
CONECT      C11    3 C9   C10  C12
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  O3
CONECT      C15    3 C10  C14  H12
CONECT      O3     2 C14  C16
CONECT      C16    4 O3   C17  H14  H13
CONECT      C17    4 C16  H16  H17  H15
CONECT      H1     1 C3
CONECT      H2     1 N3
CONECT      H4     1 N4
CONECT      H3     1 N4
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H14    1 C16
CONECT      H13    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H15    1 C17
END   
HET    1YZ             42
HETNAM     1YZ 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyraz
HETNAM   2 1YZ ole-3-carboxamide
FORMUL      1YZ    C17 H17 N5 O3

RESIDUE   1Z0     77
CONECT      N      3 C3   C1   H
CONECT      C3     4 N    C    C'   H3
CONECT      C      3 C3   O    N1
CONECT      O      1 C
CONECT      C'     4 C3   C1' H'C1 H'C2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C1     4 N   H1C1 H1C2 H1C3
CONECT      N1     3 C    CA   CD
CONECT      CA     4 N1   C2   CB   HA
CONECT      C2     3 CA   O1   N2
CONECT      O1     1 C2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C2   CA1  H1
CONECT      CA1    4 N2   CB1  C4   HA1
CONECT      CB1    4 CA1  CG1  HB1 HB21
CONECT      CG1    4 CB1  CD1  HG1 HG21
CONECT      CD1    4 CG1  NE   HD1 HD21
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N5     2 C5   C61
CONECT      S5     2 C5   C62
CONECT      C5     3 N5   S5   C4
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  C11
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C11    3 C64  O11  O2
CONECT      O11    1 C11
CONECT      O2     2 C11 HO21
CONECT      O3     1 C4
CONECT      C4     3 CA1  C5   O3
CONECT      H      1 N
CONECT      H3     1 C3
CONECT     H'C1    1 C'
CONECT     H'C2    1 C'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      HG1    1 CG1
CONECT     HG21    1 CG1
CONECT      HD1    1 CD1
CONECT     HD21    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     HO21    1 O2
END   
HET    1Z0             77
HETSYN     1Z0 RWJ-51438
HETNAM     1Z0 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6
HETNAM   2 1Z0 -carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolin
HETNAM   3 1Z0 amide
FORMUL      1Z0    C29 H35 N7 O5 S1

RESIDUE   1Z1    104
CONECT      N      3 CA   C    HN1
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  HD1  HD2  HD3
CONECT      N1     3 CA1  C1  HN11
CONECT      CA1    4 N1   CB1  CH   HA
CONECT      CB1    4 CA1  CG   HB1  HB2
CONECT      CG     4 CB1 CD11  CD2  HG
CONECT     CD11    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA1  OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 N    CM   O
CONECT      O      1 C
CONECT      N2     3 CA2  C3   H
CONECT      CA2    4 N2   C1   CB2  HA3
CONECT      C1     3 N1   CA2  O1
CONECT      O1     1 C1
CONECT      CB2    4 CA2  CG3 HB21  HB3
CONECT      CG3    4 CB2  CD   HG2  HG3
CONECT      CD     4 CG3  CE  HD24 HD31
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C2   HZ1
CONECT      C2     3 NZ   S    N3
CONECT      S      1 C2
CONECT      N3     3 C2   CM1  HN
CONECT      CM1    4 N3  HM11 HM21  HM3
CONECT      N4     3 CA3  S1   H1
CONECT      CA3    4 N4   C3   CB3  HA4
CONECT      C3     3 N2   CA3  O2
CONECT      O2     1 C3
CONECT      CB3    4 CA3  CG4 HB22 HB31
CONECT      CG4    3 CB3 CD12 CD21
CONECT     CD12    3 CG4  CE1 HD14
CONECT     CD21    3 CG4  CE2 HD25
CONECT      CE1    3CD12  CZ   HE1
CONECT      CE2    3CD21  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ
CONECT      S1     4 N4   O11  O21  N5
CONECT      O11    1 S1
CONECT      O21    1 S1
CONECT      N5     3 S1   C11  C21
CONECT      C11    4 N5   H11  H12  H13
CONECT      C21    4 N5   H21  H22  H23
CONECT      HN1    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT     HN11    1 N1
CONECT      HA     1 CA1
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT      HG     1 CG
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H      1 N2
CONECT      HA3    1 CA2
CONECT     HB21    1 CB2
CONECT      HG2    1 CG3
CONECT      HG3    1 CG3
CONECT     HD24    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HN     1 N3
CONECT     HM11    1 CM1
CONECT     HM21    1 CM1
CONECT      HM3    1 CM1
CONECT      H1     1 N4
CONECT      HA4    1 CA3
CONECT     HB22    1 CB3
CONECT     HB31    1 CB3
CONECT     HD14    1CD12
CONECT     HD25    1CD21
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      HB3    1 CB2
CONECT     HD31    1 CD
END   
HET    1Z1            104
HETNAM     1Z1 N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydro
HETNAM   2 1Z1 xy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-o
HETNAM   3 1Z1 xobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide
FORMUL      1Z1    C32 H57 N7 O6 S2

RESIDUE   1Z6     22
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C7   N3
CONECT      N4     3 C6   N3   H4
CONECT      C6     3 N4   C7   H5
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C14  C9
CONECT      C10    3 C11  C9   H6
CONECT      C11    3 C10  C13  F12
CONECT      C13    3 C11  C14  H7
CONECT      C14    3 C8   C13  H8
CONECT      N3     2 C2   N4
CONECT      C9     3 C8   C10  H9
CONECT      F12    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N4
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C9
END   
HET    1Z6             22
HETNAM     1Z6 4-(4-fluorophenyl)-3-methyl-1H-pyrazole
FORMUL      1Z6    C10 H9 F1 N2

RESIDUE   1Z7     92
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C1   CB1  HA
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB1    4 CA1 CG11 CG21  HB1
CONECT     CG11    4 CB1 HG14 HG15 HG16
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   C2   CB2  HA3
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG12 CG22  HB2
CONECT     CG12    4 CB2 HG17 HG18 HG19
CONECT     CG22    4 CB2 HG27 HG28 HG29
CONECT      CA3    4 CB3  N2   P    HA4
CONECT      CB3    4 CA3  CG  HB11 HB21
CONECT      CG     4 CB3  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C2   CA3  HN1
CONECT      P      4 CA3  O11  O21  OP
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      CA4    4 CB4  C3   OP   HA5
CONECT      CB4    4 CA4  CG3 HB12 HB22
CONECT      CG3    3 CB4 CD11 CD21
CONECT     CD11    3 CG3  CE1  HD1
CONECT     CD21    3 CG3  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C3     3 CA4  OS   O3
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA4
CONECT      OS     2 C3   CS
CONECT      O3     1 C3
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT      HB1    1 CB1
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT      HB2    1 CB2
CONECT     HG17    1CG12
CONECT     HG18    1CG12
CONECT     HG19    1CG12
CONECT     HG27    1CG22
CONECT     HG28    1CG22
CONECT     HG29    1CG22
CONECT      HA4    1 CA3
CONECT     HB11    1 CB3
CONECT     HB21    1 CB3
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N2
xxCONECT      HO2    1 O21
CONECT      HA5    1 CA4
CONECT     HB12    1 CB4
CONECT     HB22    1 CB4
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    1Z7             92
HETSYN     1Z7 IVA-VAL-VAL-LP(0)FOMe
HETNAM     1Z7 N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-ben
HETNAM   2 1Z7 zyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methyl
HETNAM   3 1Z7 butyl}-L- valinamide
FORMUL      1Z7    C30 H50 N3 O8 P1

RESIDUE   1Z8     22
CONECT      C2     4 C5   F1   F3   F4
CONECT      C5     3 C2   C10  N6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  C15  H20
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C11  C15  H22
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C9   H8
CONECT      C9     3 C10  N7   H17
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H8     1 N7
CONECT      H17    1 C9
END   
HET    1Z8             22
HETNAM     1Z8 4-phenyl-3-(trifluoromethyl)-1H-pyrazole
FORMUL      1Z8    C10 H7 F3 N2

RESIDUE   1ZB     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB   HA
CONECT      C1     3 CA1  O1   C2
CONECT      O1     1 C1
CONECT      CB     4 CA1  CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C2     3 C1   N3   H11
CONECT      N3     2 C2   N4
CONECT      N4     1 N3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      H1     1 N1
CONECT      HA     1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C2
END   
HET    1ZB             32
HETNAM     1ZB N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glyc
HETNAM   2 1ZB inamide
FORMUL      1ZB    C12 H14 N4 O2

RESIDUE   1ZC     25
CONECT      C1     4 O2   H18  H17  H19
CONECT      C3     3 C8   O2   C4
CONECT      C5     3 C6   C4   H21
CONECT      C6     3 C5   C7   H22
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H23
CONECT      C11    3 C15  C9   N12
CONECT      C15    3 C11  N14  N16
CONECT      O2     2 C1   C3
CONECT      C4     3 C3   C5   H20
CONECT      C9     3 C7   C11  O10
CONECT      O10    1 C9
CONECT      N12    2 C11  O13
CONECT      O13    2 N12  N14
CONECT      N14    2 C15  O13
CONECT      N16    3 C15  H25  H24
CONECT      H18    1 C1
CONECT      H17    1 C1
CONECT      H19    1 C1
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H23    1 C8
CONECT      H20    1 C4
CONECT      H25    1 N16
CONECT      H24    1 N16
END   
HET    1ZC             25
HETNAM     1ZC (4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methan
HETNAM   2 1ZC one
FORMUL      1ZC    C10 H9 N3 O3

RESIDUE   1ZD    122
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C1   CA1  H4
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 CG21  HB1
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N2     3 C2   CA2  H5
CONECT      CA2    4 N2   C3   CB2  HA2
CONECT      C3     4 CA2  N3  HC31 HC32
CONECT      CB2    4 CA2  CG   HB2  HB3
CONECT      CG     4 CB2  CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      N3     3 C3   CA3  H6
CONECT      CA3    4 N3   C4   CB3  HA3
CONECT      C4     3 CA3  O3   N4
CONECT      O3     1 C4
CONECT      CB3    4 CA3  CG3 HB21 HB31
CONECT      CG3    4 CB3  CD2 HG27 HG31
CONECT      CD2    4 CG3  CE1 HD21 HD31
CONECT      CE1    4 CD2 HE11 HE21 HE31
CONECT      N4     3 C4   CA4  H7
CONECT      CA4    4 N4   C5   CB4  HA4
CONECT      C5     3 CA4  O4   N5
CONECT      O4     1 C5
CONECT      CB4    4 CA4  CG4 HB22 HB32
CONECT      CG4    4 CB4  CD3 HG28 HG32
CONECT      CD3    3 CG4  OE1  NE2
CONECT      OE1    1 CD3
CONECT      NE2    3 CD3 HE22 HE23
CONECT      N5     3 C5   CA5  H8
CONECT      CA5    4 N5   C6   CB5  HA5
CONECT      C6     3 CA5  O5   N6
CONECT      O5     1 C6
CONECT      CB5    4 CA5  CG5 HB23 HB33
CONECT      CG5    4 CB5  CD4 HG29 HG33
CONECT      CD4    4 CG5  NE  HD22 HD32
CONECT      NE     3 CD4  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N6     3 C6   HN1  HN2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H4     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      H5     1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT      HB3    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      H6     1 N3
CONECT      HA3    1 CA3
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT     HG27    1 CG3
CONECT     HG31    1 CG3
CONECT     HD21    1 CD2
CONECT     HD31    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE1
CONECT     HE31    1 CE1
CONECT      H7     1 N4
CONECT      HA4    1 CA4
CONECT     HB22    1 CB4
CONECT     HB32    1 CB4
CONECT     HG28    1 CG4
CONECT     HG32    1 CG4
CONECT     HE22    1 NE2
CONECT     HE23    1 NE2
CONECT      H8     1 N5
CONECT      HA5    1 CA5
CONECT     HB23    1 CB5
CONECT     HB33    1 CB5
CONECT     HG29    1 CG5
CONECT     HG33    1 CG5
CONECT     HD22    1 CD4
CONECT     HD32    1 CD4
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N6
CONECT      HN2    1 N6
END   
HET    1ZD            122
HETSYN     1ZD Peptide Inhibitor p2/NC
HETNAM     1ZD N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl
HETNAM   2 1ZD }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L
HETNAM   3 1ZD -ornithinamide
FORMUL      1ZD    C35 H68 N11 O8 1+

RESIDUE   1ZG     66
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   N
CONECT      O3     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O4   N2
CONECT      O4     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  HN2
CONECT      CA2    4 N2   P    CB2  HA2
CONECT      P      4 CA2  O1P  O2P  OGG
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    3 CB2  CD1  CD2
CONECT      CD1    3 CG3  CE1  HD1
CONECT      CD2    3 CG3  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OGG    2 P    H1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
xxCONECT      H1     1 OGG
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    1ZG             66
HETNAM     1ZG N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(o
HETNAM   2 1ZG xido)phosphanyl]-2-phenylethyl}-L-prolinamide
FORMUL      1ZG    C22 H32 N3 O8 P1

RESIDUE   1ZK    121
CONECT      C      3 CA   O    N
CONECT      CA     4 C    O1   HA1  HA2
CONECT      C1     3 C2   C1A  O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  H8
CONECT      C1A    3 C1   C4A  C8
CONECT      O      1 C
CONECT      O1     2 CA   C1
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C9   CB   HA
CONECT      C9     3 CA1  O2   N1
CONECT      O2     1 C9
CONECT      CB     4 CA1  CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      N1     3 C9   CA2  H1
CONECT      CA2    4 N1   CB1  CH   HA3
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 CD21  HG
CONECT      CD1    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1  CE2 HD23 HD22
CONECT     CE11    4 CD1  CZ  HE12 HE13
CONECT      CE2    4CD21  CZ  HE23 HE22
CONECT      CZ     4CE11  CE2  HZ2  HZ3
CONECT      CH     4 CA2  OH  CB11  HH
CONECT      OH     2 CH   HO
CONECT     CB11    4 CH   CA'  OB1  HB1
CONECT      CA'    4CB11  CB'  CC   HA'
CONECT      CB'    4 CA' CG11  CG2  HB'
CONECT     CG11    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      OB1    2CB11 HOB1
CONECT      CC     3 CA'  O3   N2
CONECT      O3     1 CC
CONECT      N2     3 CC   CA3  H9
CONECT      CA3    4 N2   CD   CB2  HA4
CONECT      CD     3 CA3  O4   N3
CONECT      O4     1 CD
CONECT      CB2    4 CA3 CG12 CG21  HB
CONECT     CG12    4 CB2 CD11 HG14 HG15
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT     CD11    4CG12 HD11 HD14 HD15
CONECT      N3     3 CD   CM   HN1
CONECT      CM     4 N3   C21  HM1  HM2
CONECT      C21    3 CM   C31  N11
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  H41
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  N11  H61
CONECT      N11    2 C21  C61
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HB1    1CB11
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOB1    1 OB1
CONECT      H9     1 N2
CONECT      HA4    1 CA3
CONECT      HB     1 CB2
CONECT     HG14    1CG12
CONECT     HG15    1CG12
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1CD11
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT      HN1    1 N3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H61    1 C61
END   
HET    1ZK            121
HETSYN     1ZK U75875
HETNAM     1ZK 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihy
HETNAM   2 1ZK droxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmet
HETNAM   3 1ZK hyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphth
HETNAM   4 1ZK alen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-i
HETNAM   5 1ZK um
FORMUL      1ZK    C45 H62 N7 O7 1+

RESIDUE   1ZN     53
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   C10  H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C4   C8   H11
CONECT      C10    4 C2   C11  C12  H12
CONECT      C11    4 C10  H13  H14  H15
CONECT      C12    3 C10  C13  H16
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H17  H18  H19
CONECT      C15    3 C13  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      C17    4 C16  N1   C18  H22
CONECT      N1     3 C17  H23  H24
CONECT      C18    4 C17  C19  C20  H25
CONECT      C19    4 C18  H26  H27  H28
CONECT      C20    3 C18  OXT  O3
CONECT      OXT    2 C20  HXT
CONECT      O3     1 C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 N1
CONECT      H24    1 N1
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      HXT    1 OXT
END   
HET    1ZN             53
HETNAM     1ZN (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-1
HETNAM   2 1ZN 0-phenyldeca-4,6-dienoic acid
FORMUL      1ZN    C20 H29 N1 O3

RESIDUE   1ZQ     33
CONECT      O01    2 C02  H12
CONECT      C02    3 O01  C03  N22
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H6
CONECT      C13    3 C07  C12  H7
CONECT      C14    3 C06  C15  N22
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  F19  C20
CONECT      F19    1 C18
CONECT      C20    3 C18  C21  H10
CONECT      C21    3 C15  C20  H11
CONECT      N22    2 C02  C14
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 O01
END   
HET    1ZQ             33
HETNAM     1ZQ 5,6-bis(4-fluorophenyl)pyridine-2,3-diol
FORMUL      1ZQ    C17 H11 F2 N1 O2

RESIDUE   1ZT     19
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   OXT
CONECT      O1     1 C1
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C1   HXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    1ZT             19
HETNAM     1ZT N-acetyl-L-cysteine
FORMUL      1ZT    C5 H9 N1 O3 S1

RESIDUE   1ZV     92
CONECT      N      3 CA   C81  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   C1   HG2  HG3
CONECT      C1     3 CG   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C7   CB1  HA1
CONECT      C7     3 CA1  O1   N2
CONECT      O1     1 C7
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD  HG21 HG31
CONECT      CD     4 N1   CG1  HD2  HD3
CONECT      N2     3 C7   CA2  H1
CONECT      CA2    4 N2   C8   CB2  HA2
CONECT      C8     3 CA2  O2   C9
CONECT      O2     1 C8
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD1 HG22 HG32
CONECT      CD1    4 CG2  NE  HD21 HD31
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C9     4 C8   O3   N3   H11
CONECT      O3     2 C9   HO
CONECT      N3     3 C9   C11  HN
CONECT      C11    4 N3   C21 H111  H12
CONECT      C21    4 C11  C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 C51  C71  H61  H62
CONECT      C71    4 C61  C81  H71  H72
CONECT      C81    4 N    C71  O8   H81
CONECT      O8     2 C81  HO8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HC2    1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT     HG22    1 CG2
CONECT     HG32    1 CG2
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C9
CONECT      HO     1 O3
CONECT      HN     1 N3
CONECT     H111    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H71    1 C71
CONECT      H72    1 C71
CONECT      H81    1 C81
CONECT      HO8    1 O8
END   
HET    1ZV             92
HETNAM     1ZV amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-tr
HETNAM   2 1ZV ioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4
HETNAM   3 1ZV ,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methanim
HETNAM   4 1ZV inium
FORMUL      1ZV    C30 H50 N7 O5 1+

RESIDUE   1ZW     20
CONECT      CAK    3 SAC  NAJ  H1
CONECT      SAC    1 CAK
CONECT      NAJ    3 CAK  CAI  H2
CONECT      CAI    4 NAJ  CAM  H3   H4
CONECT      CAM    3 CAI  CAG  CAH
CONECT      CAG    3 CAM  CAE  H5
CONECT      CAE    3 CAG  CAL  H6
CONECT      CAL    3 CAE  CAD  CAF
CONECT      CAD    2 CAL  NAB
CONECT      NAB    1 CAD
CONECT      CAF    3 CAL  CAH  H7
CONECT      CAH    3 CAM  CAF  H8
CONECT      H1     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAH
CONECT      H2     1 NAJ
END   
HET    1ZW             20
HETNAM     1ZW N-[(4-cyanophenyl)methyl]methanethioamide
FORMUL      1ZW    C9 H8 N2 S1

RESIDUE   1ZZ     72
CONECT      P      4 O2   O3   O4   O5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C17  C18  C20
CONECT      O1     1 C12
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C18  C19
CONECT      O2     2 P    C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C20  C21
CONECT      O3     1 P
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C21  C22
CONECT      O4     2 P    HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C22  HN5 HN5A
CONECT      O5     2 P    C13
CONECT      C6     4 C5   C7   H6   H34
CONECT      O6     2 C14  C17
CONECT      C7     4 C6   C8   H7   H36
CONECT      O7     2 C16  HO7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     2 C15  HO8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 O1   O2   C11
CONECT      C13    4 O5   C14  H13 H13A
CONECT      C14    4 O6   C13  C15  H14
CONECT      C15    4 O8   C14  C16  H15
CONECT      C16    4 O7   C15  C17  H16
CONECT      C17    4 N1   O6   C16  H17
CONECT      C18    3 N1   N2   H18
CONECT      C19    3 N2   C20  C22
CONECT      C20    3 N1   N3   C19
CONECT      C21    3 N3   N4   H21
CONECT      C22    3 N4   N5   C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H6     1 C6
CONECT      H34    1 C6
CONECT      H7     1 C7
CONECT      H36    1 C7
END   
HET    1ZZ             72
HETNAM     1ZZ 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
FORMUL      1ZZ    C22 H36 N5 O8 P1

RESIDUE   200     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CL
CONECT      CL     1 CZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    200             23
HETNAM     200 4-CHLORO-L-PHENYLALANINE
FORMUL      200    C9 H10 Cl1 N1 O2

RESIDUE   201     39
CONECT      C4     3 C2   C6   C5
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C2   C1   C23
CONECT      C1     3 C3   C7   H1
CONECT      C7     3 C1   C6   C11
CONECT      C6     3 C4   C7   H6
CONECT      C23    3 C3   C8   C9
CONECT      C8     3 C23  C12  H8
CONECT      C12    3 C8   C16  H12
CONECT      C16    3 C12  C13  C17
CONECT      C13    3 C16  C9   H13
CONECT      C9     3 C23  C13  H9
CONECT      C17    3 C16  C19  C18
CONECT      C19    3 C17  C22  H19
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C17  C20  H18
CONECT      C5     3 C4   O1   O2
CONECT      C11    3 C7   O3   N1
CONECT      O3     1 C11
CONECT      N1     3 C11 HN11 HN12
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
END   
HET    201             39
HETSYN     201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC
HETSYN   2 201 ID
HETNAM     201 3-AMIDO-5-BIPHENYL-BENZOIC ACID
FORMUL      201    C20 H15 N1 O3

RESIDUE   202      5
CONECT      BR     3 O1   O2   O3
CONECT      O1     2 BR   H1
CONECT      O2     1 BR
CONECT      O3     1 BR
CONECT      H1     1 O1
END   
HET    202              5
HETNAM     202 BROMIC ACID
FORMUL      202    Br1 H1 O3

RESIDUE   203     16
CONECT      O19    1 C18
CONECT      C18    3 O19  N17  C13
CONECT      N17    3 C18  S16  H17
CONECT      C13    3 C18  C14  N12
CONECT      C14    3 C13  N15  N10
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N17  N15  O20  O21
CONECT      O20    1 S16
CONECT      O21    1 S16
CONECT      N10    2 C14  C11
CONECT      C11    3 N10  N12  H11
CONECT      N12    3 C13  C11  H12
CONECT      H17    1 N17
CONECT      H15    1 N15
CONECT      H11    1 C11
CONECT      H12    1 N12
END   
HET    203             16
HETNAM     203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,
HETNAM   2 203 2-DIOXIDE
FORMUL      203    C4 H4 N4 O3 S1

RESIDUE   204     22
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   O3   H21  H22
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C12
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    2 C9   C12
CONECT      C12    3 C6   N11  O13
CONECT      O13    2 C12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 O13
END   
HET    204             22
HETNAM     204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST
HETNAM   2 204 ER
FORMUL      204    C7 H9 N3 O3

RESIDUE   205     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N17
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C18
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   O17
CONECT      C11    3 C10  C12 CL17
CONECT      C10    3 C11  C8   C15
CONECT      C8     3 C10  O17  N17
CONECT      C12    3 C11  C13  H12
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14 CL16
CONECT      C18    3 C5   O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O17    2 C3   C8
CONECT      N17    2 C2   C8
CONECT     CL16    1 C15
CONECT     CL17    1 C11
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H19    1 O19
END   
HET    205             27
HETNAM     205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI
HETNAM   2 205 D
FORMUL      205    C14 H7 Cl2 N1 O3

RESIDUE   207     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      H3     1 C3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    207             36
HETNAM     207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE
FORMUL      207    C13 H18 N4 O1

RESIDUE   208     54
CONECT      C30    4 C28 H301 H302 H303
CONECT      C28    4 C30  O25 H281 H282
CONECT      O25    2 C28  C15
CONECT      C15    4 O25  C13  C19  H15
CONECT      C13    3 C15  O22  O20
CONECT      O22    2 C13 HO22
CONECT      O20    1 C13
CONECT      C19    4 C15  C18 H191 H192
CONECT      C18    3 C19  C21  C17
CONECT      C21    3 C18  C14  H21
CONECT      C17    3 C18  C11  H17
CONECT      C11    3 C17  C12  C8
CONECT      C12    3 C11  C10  H12
CONECT      C10    3 C12  N4   H10
CONECT      C8     3 C11  C14  N4
CONECT      C14    3 C21  C8   H14
CONECT      N4     3 C10  C8   C9
CONECT      C9     4 N4   C3   H91  H92
CONECT      C3     3 C9   C7   N2
CONECT      C7     3 C3   C26  O5
CONECT      C26    4 C7  H261 H262 H263
CONECT      O5     2 C7   C1
CONECT      N2     2 C3   C1
CONECT      C1     3 O5   N2   C6
CONECT      C6     3 C1   C16  C24
CONECT      C16    3 C6  CL23  C27
CONECT     CL23    1 C16
CONECT      C27    3 C16  C31  H27
CONECT      C31    3 C27  C29  H31
CONECT      C29    3 C31  C24  H29
CONECT      C24    3 C6   C29  H24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H15    1 C15
CONECT     HO22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H24    1 C24
END   
HET    208             54
HETNAM     208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL
HETNAM   2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
FORMUL      208    C24 H23 Cl1 N2 O4

RESIDUE   209     23
CONECT      N1     3 C2   C6   C15
CONECT      C2     3 N1   C3   O20
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   N5   N9
CONECT      N5     3 C4   C6   C11
CONECT      C6     3 N1   N5   O19
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C4   C8   HN9
CONECT      N10    3 C8  H101 H102
CONECT      C11    4 N5  H111 H112 H113
CONECT      C15    4 N1  H151 H152 H153
CONECT      O19    1 C6
CONECT      O20    1 C2
CONECT      HN9    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    209             23
HETNAM     209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
FORMUL      209    C7 H9 N5 O2

RESIDUE   20A     53
CONECT      O14    1 C8
CONECT      C8     3 O14  N5   C3
CONECT      N5     3 C8   C18  HN5
CONECT      C18    4 N5   C22  H18 H18A
CONECT      C22    3 C18  C24  C25
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C4   H26
CONECT      C4     3 C26  C27  H4
CONECT      C27    3 C4   C25  H27
CONECT      C25    3 C22  C27  H25
CONECT      C3     3 C8   C7   C1
CONECT      C7     3 C3   N11  H7
CONECT      N11    2 C7   C13
CONECT      C13    3 N11  N10  C2
CONECT      N10    3 C13  C17  N12
CONECT      C17    4 N10  C21  H17 H17A
CONECT      C21    4 C17  H21 H21A H21B
CONECT      N12    2 N10  C6
CONECT      C2     3 C13  C6   C1
CONECT      C6     3 N12  C2   H6
CONECT      C1     3 C3   C2   N4
CONECT      N4     3 C1   C9   HN4
CONECT      C9     4 N4   C15  C16  H9
CONECT      C15    4 C9   C19  H15 H15A
CONECT      C19    4 C15  O23  H19 H19A
CONECT      O23    2 C19  C20
CONECT      C20    4 O23  C16  H20 H20A
CONECT      C16    4 C9   C20  H16 H16A
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H4     1 C4
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    20A             53
HETSYN     20A N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-p
HETSYN   2 20A yrazolo[3,4-b]pyridine-5-carboxamide
HETNAM     20A 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylami
HETNAM   2 20A no)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
FORMUL      20A    C21 H25 N5 O2

RESIDUE   20B     28
CONECT      CAM    3 CAL  CAK  H1
CONECT      CAL    3 CAM  OAR  CAP
CONECT      OAR    2 CAL  H2
CONECT      CAP    3 CAL  CAO  H3
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAK    3 CAM  CAN  CAI
CONECT      CAI    3 CAK  OAJ  CAH
CONECT      OAJ    2 CAI  CAF
CONECT      CAF    3 OAJ  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  CAC  H7
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAG
CONECT      CAG    3 CAE  OAQ  CAH
CONECT      OAQ    1 CAG
CONECT      CAH    3 CAI  CAG  H10
CONECT      H1     1 CAM
CONECT      H2     1 OAR
CONECT      H3     1 CAP
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAH
END   
HET    20B             28
HETSYN     20B 3'-hydroxyflavone
HETNAM     20B 2-(3-hydroxyphenyl)-4H-chromen-4-one
FORMUL      20B    C15 H10 O3

RESIDUE   20C     33
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C9
CONECT      C7     3 C5   N8   O12
CONECT      N8     3 C7   C9   C10
CONECT      C9     3 C6   N8   O11
CONECT      C10    3 N8   C14  C18
CONECT      O11    1 C9
CONECT      O12    1 C7
CONECT      C13    4 C1   H13 H13A H13B
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C10  C17  H18
CONECT      O19    2 C17 HO19
CONECT      C20    3 C16  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20 HO22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     HO19    1 O19
CONECT     HO22    1 O22
END   
HET    20C             33
HETSYN     20C 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindo
HETSYN   2 20C l-2-yl)benzoic acid
HETNAM     20C 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol
HETNAM   2 20C -2-yl)benzoic acid
FORMUL      20C    C16 H11 N1 O5

RESIDUE   20D     27
CONECT      CAJ    3 CAG  CAI  H1
CONECT      CAG    3 CAJ  OAK  CAF
CONECT      OAK    1 CAG
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H2
CONECT      CAB    3 CAA  CAC  H3
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAF  CAD  OAH
CONECT      OAH    2 CAE  CAI
CONECT      CAI    3 CAJ  OAH  CAL
CONECT      CAL    3 CAI  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H6
CONECT      CAN    3 CAM  CAO  H7
CONECT      CAO    3 CAN  FAR  CAP
CONECT      FAR    1 CAO
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAL  CAP  H9
CONECT      H1     1 CAJ
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
END   
HET    20D             27
HETSYN     20D 4'-fluoroflavone
HETNAM     20D 2-(4-fluorophenyl)-4H-chromen-4-one
FORMUL      20D    C15 H9 F1 O2

RESIDUE   20E     78
CONECT      C19    4 C10 H191 H192 H193
CONECT      C10    4 C19  C1   C5   C9
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C10  C4   C6   H5
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C10  C8   C11  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C14  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C8   C13  O14  C15
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  O20  C21  C22
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  O25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O25    2 C25 HO25
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HO25    1 O25
END   
HET    20E             78
HETSYN     20E 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-e
HETSYN   2 20E n-6- one
HETNAM     20E (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxychol
HETNAM   2 20E est-7-en-6-one
FORMUL      20E    C27 H44 O7

RESIDUE   20F     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N26
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  F13
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C07  C11  H6
CONECT      F13    1 C10
CONECT      C14    3 C06  C15  N26
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C15  C19  H10
CONECT      C21    3 C18  N22  N25
CONECT      N22    3 C21  N23  H11
CONECT      N23    2 N22  N24
CONECT      N24    2 N23  N25
CONECT      N25    2 C21  N24
CONECT      N26    3 C02  C14  H12
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 N22
CONECT      H12    1 N26
END   
HET    20F             38
HETNAM     20F 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phe
HETNAM   2 20F nyl]pyridin-2(1H)-one
FORMUL      20F    C18 H12 F1 N5 O2

RESIDUE   20G     47
CONECT      CL1    1 C02
CONECT      CL2    1 C04
CONECT      C02    3 CL1  C03  C25
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 CL2  C03  C06
CONECT      C06    3 C04  O07  C24
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  C09  H08 H08A
CONECT      C09    3 C08  N10  O23
CONECT      N10    3 C09  C11  C22
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  C21  H13
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O20
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  S19  H18 H18A
CONECT      S19    2 C18 HS19
CONECT      O20    1 C15
CONECT      C21    4 C13  C22  H21 H21A
CONECT      C22    4 N10  C21  H22 H22A
CONECT      O23    1 C09
CONECT      C24    3 C06  C25  H24
CONECT      C25    3 C02  C24  H25
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H11A    1 C11
CONECT     H21A    1 C21
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H12A    1 C12
CONECT     H22A    1 C22
CONECT      H03    1 C03
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H08    1 C08
CONECT      H18    1 C18
CONECT     H08A    1 C08
CONECT     H18A    1 C18
CONECT     HS19    1 S19
END   
HET    20G             47
HETNAM     20G N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sul
HETNAM   2 20G fanylbutanamide
FORMUL      20G    C17 H22 Cl2 N2 O3 S1

RESIDUE   20H     44
CONECT      CL1    1 C02
CONECT      CL2    1 C22
CONECT      C02    3 CL1  C03  C24
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  O06  C22
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08  H07 H07A
CONECT      C08    3 C07  N09  O21
CONECT      N09    3 C08  C10  C20
CONECT      C10    4 N09  C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C19  H12
CONECT      C13    3 C12  N14  O18
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  S17  H16 H16A
CONECT      S17    2 C16 HS17
CONECT      O18    1 C13
CONECT      C19    4 C12  C20  H19 H19A
CONECT      C20    4 N09  C19  H20 H20A
CONECT      O21    1 C08
CONECT      C22    3 CL2  C05  C24
CONECT      C24    3 C02  C22  H24
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H10A    1 C10
CONECT     H20A    1 C20
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     HN14    1 N14
CONECT      H24    1 C24
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HS17    1 S17
END   
HET    20H             44
HETNAM     20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)pipe
HETNAM   2 20H ridine-4-carboxamide
FORMUL      20H    C16 H20 Cl2 N2 O3 S1

RESIDUE   20J     21
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   N13
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   S10
CONECT      S10    4 C9   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 C2   S10  H7
CONECT      CL1    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 N13
END   
HET    20J             21
HETNAM     20J 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
FORMUL      20J    C8 H7 Cl1 N2 O2 S1

RESIDUE   20K     42
CONECT      S      2 C2   C5
CONECT      CL     1 C16
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C3
CONECT      C2     3 S    C1   N1
CONECT      N2     2 C8   C9
CONECT      C3     3 N1   C4   C5
CONECT      N3     3 C9   C10  HN3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N4     3 C13  C14  C15
CONECT      C5     3 S    C3   C6
CONECT      N5     2 C6   C9
CONECT      C6     3 C5   N5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   H8
CONECT      C9     3 N2   N3   N5
CONECT      C10    3 N3   C11  C17
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N4   C12  C16
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C15    4 N4   H15 H15A H15B
CONECT      C16    3 CL   C13  C17
CONECT      C17    3 C10  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
END   
HET    20K             42
HETNAM     20K 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimid
HETNAM   2 20K in-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
FORMUL      20K    C17 H18 Cl1 N5 S1

RESIDUE   20L     29
CONECT      N13    4 C15  H19  H29  H39
CONECT      C15    4 N13  C23  H51  H52
CONECT      C22    3 C21  C17  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  O10
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  H17
CONECT      C23    3 C15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O10
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O10    2 C19  C26
CONECT      H19    1 N13
CONECT      H29    1 N13
CONECT      H39    1 N13
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT      H51    1 C15
CONECT      H52    1 C15
END   
HET    20L             29
HETNAM     20L (4-phenoxyphenyl)methylazanium
FORMUL      20L    C13 H14 N1 O1 1+

RESIDUE   20M     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S21
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   H5   H6
CONECT      N8     3 C7   C9   H7
CONECT      C9     3 N8   N10  N20
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  N14  H9
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H10
CONECT      C16    3 C11  C15  S17
CONECT      S17    4 C16  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 C9   S17  H11
CONECT      S21    4 C3   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C25  C29
CONECT      C25    4 N24  C26  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  C28  N30  H16
CONECT      C28    4 C27  C29  H17  H18
CONECT      C29    4 N24  C28  H19  H20
CONECT      N30    3 C27  C31  C34
CONECT      C31    4 N30  C32  H22  H23
CONECT      C32    4 C31  C33  H24  H25
CONECT      C33    4 C32  C34  H26  H27
CONECT      C34    4 N30  C33  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N8
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 N20
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
END   
HET    20M             62
HETNAM     20M N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzy
HETNAM   2 20M l)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxid
HETNAM   3 20M e
FORMUL      20M    C22 H28 N6 O4 S2

RESIDUE   20N     30
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C5   C9   H8
CONECT      N11    3 C8   C12  H9
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  C15  C16  H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C14  C15  H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 N11
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
END   
HET    20N             30
HETNAM     20N N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
FORMUL      20N    C12 H14 N2 O2

RESIDUE   20O     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      S7     4 C4   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      N16    3 C13  C17  H10
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C21  H11
CONECT      C20    4 C19  C21  H12  H13
CONECT      C21    4 C19  C20  C22  H14
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  N26  H17
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C27
END   
HET    20O             45
HETNAM     20O (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cy
HETNAM   2 20O clopropanecarboxamide
FORMUL      20O    C21 H18 N2 O3 S1

RESIDUE   20P     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C4   C9   C10  H6
CONECT      C9     4 C7   C10  H7   H8
CONECT      C10    4 C7   C9   C12  H9
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H10
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  N18  H12
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H13
CONECT      C20    3 C15  C19  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 N14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
END   
HET    20P             32
HETNAM     20P (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamid
HETNAM   2 20P e
FORMUL      20P    C15 H14 N2 O1

RESIDUE   20Q     50
CONECT      C9     3 C8   N1   C7
CONECT      C2     3 C3   N1   O2
CONECT      C3     4 C2   C8   C10  C31
CONECT      C8     3 C9   C3   C4
CONECT      N1     3 C9   C2   H1
CONECT      C7     3 C9   C6   H2
CONECT      C4     3 C8   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C5   CL6
CONECT      C13    3 CL1  C12  C14
CONECT      CL1    1 C13
CONECT      C12    3 C13  C11  H5
CONECT      C11    3 C12  C10  C16
CONECT      C10    4 C3   C11  H6   H7
CONECT      C31    4 C3   C32  C36  H8
CONECT      C16    3 C11  C15  H9
CONECT      C15    3 C16  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C32    4 C31  N33  H12  H13
CONECT      N33    3 C32  C34  C33
CONECT      C34    4 N33  C35  H14  H15
CONECT      C35    4 C34  C36  H16  H17
CONECT      C36    4 C31  C35  H18  H19
CONECT      O2     1 C2
CONECT      CL6    1 C6
CONECT      C33    3 N33  O33  C37
CONECT      O33    1 C33
CONECT      C37    4 C33  H20  H21  H22
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C12
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C31
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C36
CONECT      H19    1 C36
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C37
END   
HET    20Q             50
HETNAM     20Q (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlo
HETNAM   2 20Q robenzyl)-1,3-dihydro-2H-indol-2-one
FORMUL      20Q    C22 H22 Cl2 N2 O2

RESIDUE   20R     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      S7     4 C4   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    4 C13  N17  H10  H11
CONECT      N17    3 C16  C18  H12
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C29
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  N24  H14
CONECT      N24    3 C23  N25  H15
CONECT      N25    2 N24  C27
CONECT      C27    3 C22  N25  N28
CONECT      N28    2 C27  C29
CONECT      C29    3 C20  N28  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N17
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 N24
CONECT      H16    1 C29
END   
HET    20R             44
HETNAM     20R N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine
HETNAM   2 20R -5-carboxamide
FORMUL      20R    C20 H16 N4 O3 S1

RESIDUE   20S     68
CONECT      C4     3 C7   O17  O7
CONECT      C7     4 C4   C8   H72  H71
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H102 H101
CONECT      C11    4 C10  C12  H11  H4
CONECT      C12    4 C11  C31  H5   H12
CONECT      C21    4 C24  O15  O6   H21
CONECT      C24    4 C21  C27  O9   H24
CONECT      C27    4 C24  C16  O11  H27
CONECT      C16    4 C27  C29  O13  H16
CONECT      C29    4 C16  O15  C32  H29
CONECT      O9     2 C24  HO9
CONECT      O11    2 C27 HO11
CONECT      O13    2 C16 HO13
CONECT      O15    2 C21  C29
CONECT      C32    4 C29  O17 H321 H322
CONECT      O17    2 C4   C32
CONECT      C31    4 C12 H311 H312 H313
CONECT      O7     1 C4
CONECT      C18    4 C13  O3  H181 H182
CONECT      C13    4 C18  C3   O6   O2
CONECT      C3     4 C13  C2   O5   H3
CONECT      C2     4 C3   C1   O4   H2
CONECT      C1     4 C2   C17  O2   H1
CONECT      C17    4 C1   O1  H171 H172
CONECT      O3     2 C18  HO3
CONECT      O6     2 C21  C13
CONECT      O5     2 C3   HO5
CONECT      O4     2 C2   HO4
CONECT      O2     2 C13  C1
CONECT      O1     2 C17  HO1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H102    1 C10
CONECT      H5     1 C12
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H101    1 C10
CONECT      H11    1 C11
CONECT      H4     1 C11
CONECT      H12    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    20S             68
HETNAM     20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO
HETNAM   2 20S SIDE
FORMUL      20S    C20 H36 O12

RESIDUE   20T     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C46
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   S7
CONECT      C6     3 C1   C5   H4
CONECT      S7     4 C5   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C16    4 C13  N17  H9   H10
CONECT      N17    3 C16  C18  H11
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C28
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  N24  H13
CONECT      N24    2 C23  N25
CONECT      N25    3 N24  C26  C29
CONECT      C26    3 C22  N25  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 C20  N27  H14
CONECT      C29    4 N25  C31  O37  H15
CONECT      C31    4 C29  C33  O45  H16
CONECT      C33    4 C31  C35  O44  H17
CONECT      C35    4 C33  O37  C38  H18
CONECT      O37    2 C29  C35
CONECT      C38    4 C35  O39  H19  H20
CONECT      O39    2 C38  P40
CONECT      P40    4 O39  O41  O42  O43
CONECT      O41    2 P40  H21
CONECT      O42    2 P40  H22
CONECT      O43    1 P40
CONECT      O44    2 C33  H23
CONECT      O45    2 C31  H24
CONECT      C46    4 C3   F47  F48  F49
CONECT      F47    1 C46
CONECT      F48    1 C46
CONECT      F49    1 C46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 N17
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C38
xxCONECT      H21    1 O41
xxCONECT      H22    1 O42
CONECT      H23    1 O44
CONECT      H24    1 O45
END   
HET    20T             69
HETNAM     20T 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(triflu
HETNAM   2 20T oromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyr
HETNAM   3 20T idine-5-carboxamide
FORMUL      20T    C26 H24 F3 N4 O10 P1 S1

RESIDUE   20U     69
CONECT      N1     3 C9   C2   H1
CONECT      C9     3 N1   C7   C8
CONECT      C7     3 C9   C6   H2
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    1 C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C11  C14  C8
CONECT      C11    4 C3   C21  N12  H3
CONECT      C21    4 C11  C22  H4   H5
CONECT      C22    4 C21  C25  C24  C23
CONECT      C25    4 C22  H6   H7   H8
CONECT      C24    4 C22  H9   H10  H11
CONECT      C23    4 C22  H12  H13  H14
CONECT      N12    3 C11  C13  H15
CONECT      C14    4 C3   C31  C13  H17
CONECT      C31    3 C14  C36  C32
CONECT      C36    3 C31  C35  H18
CONECT      C35    3 C36  C34  H19
CONECT      C34    3 C35  C33  H20
CONECT      C32    3 C31  F1   C33
CONECT      F1     1 C32
CONECT      C33    3 C34  C32  CL2
CONECT      CL2    1 C33
CONECT      C13    4 N12  C14  C41  H21
CONECT      C41    3 C13  N42  O41
CONECT      N42    3 C41  C43  H22
CONECT      C43    3 N42  C48  C44
CONECT      C48    3 C43  C47  H23
CONECT      C44    3 C43  C45  H24
CONECT      C45    3 C44  C46  H25
CONECT      C46    3 C45  C51  C47
CONECT      C51    3 C46  O51  N51
CONECT      O51    1 C51
CONECT      N51    3 C51  H26  H27
CONECT      C47    3 C48  C46  H28
CONECT      O41    1 C41
CONECT      C8     3 C9   C3   C4
CONECT      C4     3 C8   C5   H29
CONECT      C5     3 C6   C4   H30
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C11
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 N12
CONECT      H17    1 C14
CONECT      H18    1 C36
CONECT      H19    1 C35
CONECT      H20    1 C34
CONECT      H21    1 C13
CONECT      H22    1 N42
CONECT      H23    1 C48
CONECT      H24    1 C44
CONECT      H25    1 C45
CONECT      H26    1 N51
CONECT      H27    1 N51
CONECT      H28    1 C47
CONECT      H29    1 C4
CONECT      H30    1 C5
END   
HET    20U             69
HETNAM     20U (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-c
HETNAM   2 20U hloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2
HETNAM   3 20U -dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
FORMUL      20U    C30 H29 Cl2 F1 N4 O3

RESIDUE   20V     54
CONECT      OAK    2 PBK  H1
CONECT      PBK    4 OAK  OAL  OAC  OAX
CONECT      OAL    1 PBK
CONECT      OAC    2 PBK  H2
CONECT      OAX    2 PBK  CAT
CONECT      CAT    4 OAX  CBE  H3   H4
CONECT      CBE    3 CAT  CBC  CBD
CONECT      CBC    3 CBE  CAO  CBA
CONECT      CAO    3 CBC  OAB  H5
CONECT      OAB    1 CAO
CONECT      CBA    3 CBC  OAH  CAY
CONECT      OAH    2 CBA  H6
CONECT      CAY    3 CBA  CAA  NAW
CONECT      CAA    4 CAY  H7   H8   H9
CONECT      NAW    2 CAY  CBD
CONECT      CBD    3 CBE  NAW  NAV
CONECT      NAV    2 CBD  NAU
CONECT      NAU    2 NAV  CAZ
CONECT      CAZ    3 NAU  CAR  CAP
CONECT      CAR    3 CAZ  CBH  H10
CONECT      CBH    3 CAR  CBG  CBI
CONECT      CBG    3 CBH  SBM  CAQ
CONECT      SBM    4 CBG  OAN  OAG  OAF
CONECT      OAN    2 SBM  H14
CONECT      OAG    1 SBM
CONECT      OAF    1 SBM
CONECT      CAQ    3 CBG  CBB  H11
CONECT      CBB    3 CAQ  NBJ  CAS
CONECT      NBJ    3 CBB  OAJ  OAI
CONECT      OAJ    1 NBJ
CONECT      OAI    1 NBJ
CONECT      CAS    3 CBB  CBI  H12
CONECT      CBI    3 CBH  CAS  CBF
CONECT      CBF    3 CBI  SBL  CAP
CONECT      SBL    4 CBF  OAM  OAE  OAD
CONECT      OAM    1 SBL
CONECT      OAE    2 SBL  H15
CONECT      OAD    1 SBL
CONECT      CAP    3 CAZ  CBF  H13
xxCONECT      H1     1 OAK
xxCONECT      H2     1 OAC
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAO
CONECT      H6     1 OAH
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAR
CONECT      H11    1 CAQ
CONECT      H12    1 CAS
CONECT      H13    1 CAP
CONECT      H14    1 OAN
CONECT      H15    1 OAE
END   
HET    20V             54
HETSYN     20V PPNDS; Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitr
HETSYN   2 20V o-4',8'-disulfonic acid)
HETNAM     20V 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me
HETNAM   2 20V thyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disu
HETNAM   3 20V lfonic acid
FORMUL      20V    C18 H15 N4 O14 P1 S2

RESIDUE   20W     70
CONECT      C2     3 C3   N1   O2
CONECT      C3     4 C2   C7   C11  C14
CONECT      C5     3 C6   CL1  S4
CONECT      C6     3 C5   C8   H1
CONECT      C7     3 C3   C8   S4
CONECT      C8     3 C6   C7   N1
CONECT      C11    4 C3   C21  N12  H2
CONECT      C13    4 C14  N12  C41  H3
CONECT      C14    4 C3   C13  C31  H4
CONECT      C21    4 C11  C22  H5   H6
CONECT      C22    4 C21  C23  C24  C25
CONECT      C23    4 C22  H7   H8   H9
CONECT      C24    4 C22  H10  H11  H12
CONECT      C25    4 C22  H13  H14  H15
CONECT      N1     3 C2   C8   H16
CONECT      CL1    1 C5
CONECT      O2     1 C2
CONECT      N12    3 C11  C13  H17
CONECT      C31    3 C14  C36  C32
CONECT      C36    3 C31  C35  H19
CONECT      C35    3 C36  C34  H20
CONECT      C34    3 C35  C33  H21
CONECT      C32    3 C31  F1   C33
CONECT      F1     1 C32
CONECT      C33    3 C34  C32  CL2
CONECT      CL2    1 C33
CONECT      C41    3 C13  N42  O41
CONECT      N42    3 C41  C43  H22
CONECT      C43    3 N42  C48  C44
CONECT      C48    3 C43  C47  H23
CONECT      C44    3 C43  O49  C45
CONECT      O49    2 C44  C50
CONECT      C50    4 O49  H24  H25  H26
CONECT      C45    3 C44  C46  H27
CONECT      C46    3 C45  C51  C47
CONECT      C51    3 C46  O51  N51
CONECT      O51    1 C51
CONECT      N51    3 C51  H28  H29
CONECT      C47    3 C48  C46  H30
CONECT      O41    1 C41
CONECT      S4     2 C5   C7
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 N1
CONECT      H17    1 N12
CONECT      H19    1 C36
CONECT      H20    1 C35
CONECT      H21    1 C34
CONECT      H22    1 N42
CONECT      H23    1 C48
CONECT      H24    1 C50
CONECT      H25    1 C50
CONECT      H26    1 C50
CONECT      H27    1 C45
CONECT      H28    1 N51
CONECT      H29    1 N51
CONECT      H30    1 C47
END   
HET    20W             70
HETNAM     20W (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro
HETNAM   2 20W -4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-
HETNAM   3 20W oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]py
HETNAM   4 20W rrole]-5-carboxamide
FORMUL      20W    C29 H29 Cl2 F1 N4 O4 S1

RESIDUE   20X     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      F1     1 C12
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O3   H3
CONECT      N3     2 N2   C8
CONECT      O6     2 C6   HO6
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 O6   C5   H61  H62
CONECT      O3     2 C3   HO3
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 F1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    20X             42
HETSYN     20X 4-fluorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemi
HETSYN   2 20X carbazone; N-({(2E)-2-[(4-fluorophenyl)methylidene]hydr
HETSYN   3 20X azino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[
HETSYN   4 20X (4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-D-
HETSYN   5 20X glucosylamine; N-({(2E)-2-[(4-fluorophenyl)methylidene]
HETSYN   6 20X hydrazino}carbonothioyl)-glucosylamine
HETNAM     20X N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbo
HETNAM   2 20X nothioyl)-beta-D-glucopyranosylamine
FORMUL      20X    C14 H18 F1 N3 O5 S1

RESIDUE   20Y     42
CONECT      C14    3 N13  C15  C19
CONECT      C5     3 C6   C10  N4
CONECT      C6     3 C5   C7   H1
CONECT      C11    3 C8   O12  N13
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C5   C9   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C5   C2   H8
CONECT      O12    1 C11
CONECT      N13    3 C14  C11  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  N20
CONECT      N20    3 C19  H13  H14
CONECT      C21    3 C16  C22  S25
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  S25  H17
CONECT      S25    2 C21  C24
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N4
CONECT      H9     1 N13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 N20
CONECT      H14    1 N20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
END   
HET    20Y             42
HETNAM     20Y 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benz
HETNAM   2 20Y amide
FORMUL      20Y    C19 H17 N3 O2 S1

RESIDUE   20Z     45
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C08 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S29 HN04 HN0B
CONECT      C05    3 C06  C09  S28
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S28
CONECT      C08    3 N02  C16  C20
CONECT      C09    3 C05  C10  O25
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C08  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S29
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C08  C19  H20
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C14  C23  H24
CONECT      O25    1 C09
CONECT      O26    1 S29
CONECT      O27    1 S29
CONECT      S28    2 C05  C07
CONECT      S29    4 N04  C18  O26  O27
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    20Z             45
HETNAM     20Z 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-y
HETNAM   2 20Z l]amino}benzenesulfonamide
FORMUL      20Z    C20 H16 N4 O3 S2

RESIDUE   210     24
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 P1
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  N22 H191 H192
CONECT      N22    3 C19 H221 H222
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
END   
HET    210             24
HETSYN     210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID
HETNAM     210 PAMIDRONATE
FORMUL      210    C3 H11 N1 O7 P2

RESIDUE   211     25
CONECT      O1     2 C2   HO1
CONECT      O2     2 C4   HO2
CONECT      C1     4 C2   N1   H11  H12
CONECT      C2     4 O1   C1   H21  H22
CONECT      O3     2 C6   HO3
CONECT      C3     4 C4   N1   H31  H32
CONECT      C4     4 O2   C3   H41  H42
CONECT      C5     4 C6   N1   H51  H52
CONECT      C6     4 O3   C5   H61  H62
CONECT      N1     3 C1   C3   C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    211             25
HETNAM     211 2,2',2''-NITRILOTRIETHANOL
FORMUL      211    C6 H15 N1 O3

RESIDUE   212     27
CONECT      O2     2 P1   HO2
CONECT      C7     4 C16  P1   P8   O14
CONECT      O3     2 P1   HO3
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      O5     1 P1
CONECT      C22    4 C19  N25 H221 H222
CONECT      P1     4 O2   C7   O3   O5
CONECT      O9     1 P8
CONECT      P8     4 C7   O9   O10  O12
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      N25    3 C22 H251 H252
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    212             27
HETSYN     212 (4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID
HETNAM     212 ALENDRONATE
FORMUL      212    C4 H13 N1 O7 P2

RESIDUE   213     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C61
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    1 P55
CONECT      O58    2 P55  H58
CONECT      C61    3 C24  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  P71
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      P71    4 C63  O72  O73  O74
CONECT      O72    1 P71
CONECT      O73    2 P71  H73
CONECT      O74    2 P71  H74
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H58    1 O58
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
xxCONECT      H73    1 O73
xxCONECT      H74    1 O74
END   
HET    213             76
HETNAM     213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(
HETNAM   2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-
HETNAM   3 213 3-YLPHOSPHONIC ACID
FORMUL      213    C34 H29 F2 N3 O6 P2

RESIDUE   214     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C68
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    2 P55  H57
CONECT      O58    1 P55
CONECT      C61    3 C64  C68  H61
CONECT      C62    3 C63  C67  H62
CONECT      C71    4 C67 H711 H712 H713
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C61  C63  C65
CONECT      C65    3 C64  N66  C70
CONECT      N66    2 C65  C67
CONECT      C67    3 C62  C71  N66
CONECT      C68    3 C24  C61  C69
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C65  C69  P79
CONECT      P79    4 C70  O80  O81  O82
CONECT      O80    2 P79  H80
CONECT      O81    2 P79  H81
CONECT      O82    1 P79
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H57    1 O57
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H63    1 C63
CONECT      H69    1 C69
xxCONECT      H80    1 O80
xxCONECT      H81    1 O81
END   
HET    214             84
HETNAM     214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR
HETNAM   2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET
HETNAM   3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      214    C38 H32 F2 N4 O6 P2

RESIDUE   215     61
CONECT      C3     3 C8   C2   N4
CONECT      C5     3 C6   N4   N1
CONECT      C6     3 C5   C21  C17
CONECT      C21    3 C6   C20  H21
CONECT      C23    4 O22  C24 H231 H232
CONECT      C31    4 C32  C30 H311 H312
CONECT      C32    3 C31  N33  C28
CONECT      O34    2 N33  H34
CONECT      N33    2 C32  O34
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C9   C28
CONECT      C9     3 C29  C8   H9
CONECT      C28    3 C32  C29  C10
CONECT      C10    3 C28  C11  H10
CONECT      C11    3 C10  C8   H11
CONECT      C8     3 C3   C9   C11
CONECT      C2     3 C3   C7   N1
CONECT      C7     3 C2   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  N14  H15
CONECT      N14    2 C15  C13
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      N4     2 C3   C5
CONECT      N1     3 C5   C2   HN1
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  O22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C6   C18  H17
CONECT      O22    2 C23  C19
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C27  C26
CONECT      C27    4 N25 H271 H272 H273
CONECT      C26    4 N25 H261 H262 H263
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 O34
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    215             61
HETNAM     215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN
HETNAM   2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME
FORMUL      215    C27 H27 N5 O2

RESIDUE   216     60
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N2     3 C1   C3   C21
CONECT      N7     3 C1   C6   C71
CONECT      C1     3 O1   N2   N7
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 N7   C5   C61  H6
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 H231 H232
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C71    4 N7   C72 H711 H712
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72 H731 H732
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H72    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
END   
HET    216             60
HETSYN     216 XK216
HETNAM     216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-
HETNAM   2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      216    C25 H30 N2 O3

RESIDUE   217     20
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    217             20
HETNAM     217 (2S)-HEX-5-ENE-1,2-DIOL
FORMUL      217    C6 H12 O2

RESIDUE   218     38
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C5A    3 C6A  C7A  C4A
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   CM6  C4
CONECT      CM6    4 C5   CM7 HM61 HM62
CONECT      CM7    4 CM6  OM7 HM71 HM72
CONECT      OM7    2 CM7 HOM7
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C5A  N4A  N3A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      N3A    2 C2A  C4A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HOM7    1 OM7
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    218             38
HETNAM     218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY
HETNAM   2 218 ETHYL)-2-METHYLPYRIDINIUM
FORMUL      218    C14 H19 N4 O1 1+

RESIDUE   219     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O17  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O19
CONECT      O10    2 P9   C12
CONECT      O11    2 P9  HO11
CONECT      C12    4 O10  C21  H12 H12A
CONECT      O17    1 C7
CONECT      O19    1 P9
CONECT      C21    4 C12  C24  C28  H21
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C21  C27  H28 H28A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    219             39
HETSYN     219 PAS219
HETNAM     219 cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate
FORMUL      219    C14 H19 O5 P1

RESIDUE   21A     38
CONECT      O01    2 C02  H13
CONECT      C02    3 O01  C03  N19
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H2
CONECT      C05    3 C03  C06  H3
CONECT      C06    3 C05  C07  C18
CONECT      C07    3 C06  C08  C17
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  C16
CONECT      C11    3 C10  N12  N15
CONECT      N12    3 C11  N13  H6
CONECT      N13    2 N12  N14
CONECT      N14    2 N13  N15
CONECT      N15    2 C11  N14
CONECT      C16    3 C10  C17  H7
CONECT      C17    3 C07  C16  H8
CONECT      C18    3 C06  N19  C20
CONECT      N19    2 C02  C18
CONECT      C20    3 C18  C21  C26
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  F24  C25
CONECT      F24    1 C23
CONECT      C25    3 C23  C26  H11
CONECT      C26    3 C20  C25  H12
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 N12
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 O01
END   
HET    21A             38
HETNAM     21A 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridi
HETNAM   2 21A ne-2,3-diol
FORMUL      21A    C18 H12 F1 N5 O2

RESIDUE   21B     41
CONECT      C16    4 N    H1   H2   H3
CONECT      N      3 C16  C15  H4
CONECT      C15    4 N    C14  H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C13    3 C14  C4   H10
CONECT      C4     3 C13  C3   C5
CONECT      C3     3 C4   C17  C2
CONECT      C17    3 C3   C18  H11
CONECT      C18    3 C17  C    H12
CONECT      C      3 C18  C1   H13
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H14
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C9   C7   H16
CONECT      C7     3 C8   C6   H17
CONECT      C6     3 C5   C7   C11
CONECT      C11    4 C6   C12  H18  H19
CONECT      C12    4 C11  C2   H20  H21
CONECT      C2     3 C3   C12  C1
CONECT      C1     3 C    C2   H22
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 N
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C7
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C1
END   
HET    21B             41
HETSYN     21B 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N
HETSYN   2 21B -methylpropan-1-amine
HETNAM     21B Nortriptyline
FORMUL      21B    C19 H21 N1

RESIDUE   21C     46
CONECT      C13    4 C20  C12  N14 H131
CONECT      C17    4 S15  C18 H171 H172
CONECT      C20    4 C13  C21 H201 H202
CONECT      C21    4 C20  N10 H211 H212
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C25
CONECT      C03    3 C02  CL2  C05
CONECT      CL2    1 C03
CONECT      C05    3 C03  C06 H051
CONECT      C06    3 C05  N07  C23
CONECT      N07    3 C06  C08 H071
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    3 C08  N10  O22
CONECT      N10    3 C21  C09  C11
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      N14    3 C13  S15 H141
CONECT      S15    4 C17  N14  O16  O19
CONECT      O16    1 S15
CONECT      C18    4 C17 H182 H183  H2
CONECT      O19    1 S15
CONECT      O22    1 C09
CONECT      C23    3 C06  O24  C25
CONECT      O24    2 C23 H241
CONECT      C25    3 C02  C23 H251
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H051    1 C05
CONECT     H071    1 N07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C18
CONECT     H241    1 O24
CONECT     H251    1 C25
END   
HET    21C             46
HETNAM     21C N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-
HETNAM   2 21C 4-yl}ethanesulfonamide
FORMUL      21C    C15 H21 Cl2 N3 O4 S1

RESIDUE   21D     26
CONECT      OAE    2 SAQ  H7
CONECT      SAQ    4 OAE  OAA  OAB  CAM
CONECT      OAA    1 SAQ
CONECT      OAB    1 SAQ
CONECT      CAM    3 SAQ  CAI  CAO
CONECT      CAI    3 CAM  CAH  H1
CONECT      CAH    3 CAI  CAL  H2
CONECT      CAL    3 CAH  CAP  H3
CONECT      CAP    3 CAL  CAO  CAN
CONECT      CAO    3 CAM  CAP  CAK
CONECT      CAK    3 CAO  CAG  H4
CONECT      CAG    3 CAK  CAJ  H5
CONECT      CAJ    3 CAG  CAN  H6
CONECT      CAN    3 CAP  CAJ  SAR
CONECT      SAR    4 CAN  OAF  OAD  OAC
CONECT      OAF    1 SAR
CONECT      OAD    2 SAR  H8
CONECT      OAC    1 SAR
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 CAG
CONECT      H6     1 CAJ
CONECT      H7     1 OAE
CONECT      H8     1 OAD
END   
HET    21D             26
HETNAM     21D naphthalene-1,5-disulfonic acid
FORMUL      21D    C10 H8 O6 S2

RESIDUE   21E     42
CONECT      CAI    3 CAL  CAQ  H1
CONECT      CAL    3 CAI  CAT  H2
CONECT      CAT    3 CAL  CAJ  CAU
CONECT      CAJ    3 CAT  CAG  H3
CONECT      CAG    3 CAJ  CAH  H4
CONECT      CAH    3 CAG  CAK  H5
CONECT      CAK    3 CAH  CAU  H6
CONECT      CAU    3 CAT  CAK  NAM
CONECT      NAM    2 CAU  CAQ
CONECT      CAQ    3 CAI  NAM  CAR
CONECT      CAR    3 CAQ  NAN  CAS
CONECT      NAN    2 CAR  NAV
CONECT      NAV    3 NAN  CAW  CAP
CONECT      CAW    4 NAV  CAB  CAC  CAA
CONECT      CAB    4 CAW  H7   H8   H9
CONECT      CAC    4 CAW  H10  H11  H12
CONECT      CAA    4 CAW  H13  H14  H15
CONECT      CAP    3 NAV  NAE  CAS
CONECT      NAE    3 CAP  H16  H17
CONECT      CAS    3 CAR  CAP  CAO
CONECT      CAO    3 CAS  OAF  NAD
CONECT      OAF    1 CAO
CONECT      NAD    3 CAO  H18  H19
CONECT      H1     1 CAI
CONECT      H2     1 CAL
CONECT      H3     1 CAJ
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 NAE
CONECT      H17    1 NAE
CONECT      H18    1 NAD
CONECT      H19    1 NAD
END   
HET    21E             42
HETNAM     21E 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-ca
HETNAM   2 21E rboxamide
FORMUL      21E    C17 H19 N5 O1

RESIDUE   21F     49
CONECT      C13    4 C20  C12  N14 H131
CONECT      C17    4 C16 H171 H172  H1
CONECT      C20    4 C13  C21 H201 H202
CONECT      C21    4 C20  N10 H211 H212
CONECT      C26    3 C02  C23 H261
CONECT      CL1    1 C02
CONECT      C02    3 C26  CL1  C03
CONECT      C03    3 C02  I04  C05
CONECT      I04    1 C03
CONECT      C05    3 C03  C06 H051
CONECT      C06    3 C05  N07  C23
CONECT      N07    3 C06  C08 H071
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    3 C08  N10  O22
CONECT      N10    3 C21  C09  C11
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      N14    3 C13  S15 H141
CONECT      S15    4 N14  C16  O18  O19
CONECT      C16    4 C17  S15 H161 H162
CONECT      O18    1 S15
CONECT      O19    1 S15
CONECT      O22    1 C09
CONECT      C23    3 C26  C06  O24
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H1     1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H261    1 C26
CONECT     H051    1 C05
CONECT     H071    1 N07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    21F             49
HETNAM     21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperid
HETNAM   2 21F in-4-yl}ethanesulfonamide
FORMUL      21F    C16 H23 Cl1 I1 N3 O4 S1

RESIDUE   21G     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F32
CONECT      C3     3 C2   N4   H2
CONECT      C5     3 C6   N4   N9
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      N4     2 C3   C5
CONECT      C8     3 C7   N9   H3
CONECT      N9     3 C5   C8   H4
CONECT      C11    3 C7   N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H5
CONECT      C14    3 C13  C15  F31
CONECT      C15    3 C14  N16  N17
CONECT      N16    2 C11  C15
CONECT      N17    3 C15  C18  H6
CONECT      C18    4 N17  C20  C25  H7
CONECT      C20    4 C18  C22  C28  H8
CONECT      C22    4 C20  C23  C27  H9
CONECT      C23    4 C22  C24  H10  H11
CONECT      C24    4 C23  C25  H12  H13
CONECT      C25    4 C18  C24  C26  H14
CONECT      C26    4 C25  C27  H15  H16
CONECT      C27    4 C22  C26  H17  H18
CONECT      C28    3 C20  O29  O30
CONECT      O29    2 C28  H19
CONECT      O30    1 C28
CONECT      F31    1 C14
CONECT      F32    1 C2
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 N9
CONECT      H5     1 C13
CONECT      H6     1 N17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 O29
END   
HET    21G             48
HETSYN     21G 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)
HETSYN   2 21G pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic 
HETSYN   3 21G acid; VX787; (2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrol
HETSYN   4 21G o[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2
HETSYN   5 21G ]octane-2-carboxylic acid
HETNAM     21G (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b
HETNAM   2 21G ]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane
HETNAM   3 21G -2-carboxylic acid
FORMUL      21G    C20 H19 F2 N5 O2

RESIDUE   21H     11
CONECT      C1     4 O1   O2   H1   H2
CONECT      O1     2 C1   C6
CONECT      O2     2 C1   H3
CONECT      C6     4 O1   O7   H4   H5
CONECT      O7     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O2
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O7
END   
HET    21H             11
HETNAM     21H oxydimethanol
FORMUL      21H    C2 H6 O3

RESIDUE   21I     58
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  NAY
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAG    3 CAD  CAX  NAZ
CONECT      CAH    4 CAI  CAK  H5   H6
CONECT      CAI    4 CAH  CAJ  H7   H8
CONECT      CAJ    4 CAI  CAK  H9   H10
CONECT      CAK    4 CAH  CAJ  NAN  H11
CONECT      CAO    3 CAP  NAN  H12
CONECT      CAP    3 CAO  CAQ  NAL
CONECT      CAQ    4 CAP  NAR  H13  H14
CONECT      CAT    3 CAV  NAR  OAS
CONECT      CAU    4 CBF  H15  H16  H17
CONECT      CAV    3 CAT  CAW  CBA
CONECT      CAW    3 CAV  CAX  H18
CONECT      CAX    3 CAG  CAW  CBC
CONECT      CBA    3 CAV  CBB  H19
CONECT      CBB    3 CBA  CBC  NBD
CONECT      CBC    3 CAX  CBB  H20
CONECT      CBE    3 CBF  NBD  OBG
CONECT      CBF    4 CAU  CBE  H21  H22
CONECT      NAL    2 CAP  NAM
CONECT      NAM    2 NAL  NAN
CONECT      NAN    3 CAK  CAO  NAM
CONECT      NAR    3 CAQ  CAT  H23
CONECT      NAY    3 CAE  NAZ  H24
CONECT      NAZ    2 CAG  NAY
CONECT      NBD    3 CBB  CBE  H25
CONECT      OAS    1 CAT
CONECT      OBG    1 CBE
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAU
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAW
CONECT      H19    1 CBA
CONECT      H20    1 CBC
CONECT      H21    1 CBF
CONECT      H22    1 CBF
CONECT      H23    1 NAR
CONECT      H24    1 NAY
CONECT      H25    1 NBD
END   
HET    21I             58
HETNAM     21I ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}
HETNAM   2 21I -indazol-3-yl)-5-(propanoylamino)benzamide
FORMUL      21I    C24 H25 N7 O2

RESIDUE   21J     53
CONECT      C13    3 C12  O14  C19
CONECT      C15    4 C17  O14  C16  O18
CONECT      C17    4 C15 H171 H172 H173
CONECT      C21    3 C22  C19 H211
CONECT      C22    3 C21  C11  CL2
CONECT      C26    4 C04  C25 H261 H262
CONECT      C28    4 C27 H282 H283  H1
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C27  O29
CONECT      N03    3 S02  C04 H031
CONECT      C04    4 C26  N03  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C06  C08  C25
CONECT      C08    3 N07  C09  O24
CONECT      C09    4 C08  O10 H091 H092
CONECT      O10    2 C09  C11
CONECT      C11    3 C22  O10  C12
CONECT      C12    3 C13  C11  O18
CONECT      O14    2 C13  C15
CONECT      C16    4 C15 H161 H162 H163
CONECT      O18    2 C15  C12
CONECT      C19    3 C13  C21  CL1
CONECT      CL1    1 C19
CONECT      CL2    1 C22
CONECT      O24    1 C08
CONECT      C25    4 C26  N07 H251 H252
CONECT      C27    4 C28  S02 H271 H272
CONECT      O29    1 S02
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C28
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    21J             53
HETNAM     21J N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)
HETNAM   2 21J oxy]acetyl}piperidin-4-yl)ethanesulfonamide
FORMUL      21J    C18 H24 Cl2 N2 O6 S1

RESIDUE   21K     45
CONECT      C13    3 C12  C14 H131
CONECT      C17    3 C11  C16  CL2
CONECT      C20    4 C21  N07 H201 H202
CONECT      C21    4 C20  C04 H211 H212
CONECT      C22    4 S02  C23 H221 H222
CONECT      O01    1 S02
CONECT      S02    4 C22  O01  N03  O24
CONECT      N03    3 S02  C04 H031
CONECT      C04    4 C21  N03  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C20  C06  C08
CONECT      C08    3 N07  C09  O19
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 C17  N10  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  CL1  C16
CONECT      CL1    1 C14
CONECT      C16    3 C17  C14 H161
CONECT      CL2    1 C17
CONECT      O19    1 C08
CONECT      C23    4 C22 H231 H232  H2
CONECT      O24    1 S02
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H2     1 C23
END   
HET    21K             45
HETNAM     21K N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethan
HETNAM   2 21K esulfonamide
FORMUL      21K    C15 H21 Cl2 N3 O3 S1

RESIDUE   21L     71
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C8   C12  H5
CONECT      C6     3 C12  C13  H6
CONECT      C7     3 C15  C16  H7
CONECT      C8     3 C3   C5   C9
CONECT      C9     3 C4   C8   C13
CONECT      C10    3 C14  C15  C22
CONECT      C11    3 C14  C16  C25
CONECT      C12    3 C5   C6   C30
CONECT      C13    3 C6   C9   C31
CONECT      C14    3 C10  C11  O38
CONECT      C15    3 C7   C10  O41
CONECT      C16    3 C7   C11  O39
CONECT      C17    3 C19  C20  H17
CONECT      C18    3 C19  C21  C23
CONECT      C19    3 C17  C18  O40
CONECT      C20    3 C17  C25  O38
CONECT      C21    3 C18  C25  O34
CONECT      C22    3 C10  N33  O35
CONECT      C23    3 C18  C26  O36
CONECT      C24    3 C32  O37  O42
CONECT      C25    4 C11  C20  C21  C27
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 O41  H28 H28A H28B
CONECT      C29    4 O42  H29 H29A H29B
CONECT      C30    4 C12  C32  H30 H30A
CONECT      C31    4 C13  N33  H31 H31A
CONECT      C32    4 C24  C30  H32 H32A
CONECT      N33    3 C22  C31 HN33
CONECT      O34    1 C21
CONECT      O35    1 C22
CONECT      O36    1 C23
CONECT      O37    1 C24
CONECT      O38    2 C14  C20
CONECT      O39    2 C16 HO39
CONECT      O40    2 C19 HO40
CONECT      O41    2 C15  C28
CONECT      O42    2 C24  C29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HO39    1 O39
CONECT     HO40    1 O40
END   
HET    21L             71
HETNAM     21L methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-
HETNAM   2 21L 9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carb
HETNAM   3 21L onyl}amino)methyl]naphthalen-2-yl}propanoate
FORMUL      21L    C32 H29 N1 O9

RESIDUE   21M     44
CONECT      CL1    1 C02
CONECT      CL2    1 C22
CONECT      C02    3 CL1  C03  C24
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  O06  C22
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08 H072 H071
CONECT      C08    3 C07  N09  O21
CONECT      N09    3 C08  C10  C20
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13  C19 H121
CONECT      N13    3 C12  S14 H131
CONECT      S14    4 N13  C15  O17  O18
CONECT      C15    4 S14  C16 H151 H152
CONECT      C16    4 C15 H162 H161  H1
CONECT      O17    1 S14
CONECT      O18    1 S14
CONECT      C19    4 C12  C20 H192 H191
CONECT      C20    4 N09  C19 H202 H201
CONECT      O21    1 C08
CONECT      C22    3 CL2  C05  C24
CONECT      C24    3 C02  C22 H241
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H1     1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H241    1 C24
END   
HET    21M             44
HETNAM     21M N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethane
HETNAM   2 21M sulfonamide
FORMUL      21M    C15 H20 Cl2 N2 O4 S1

RESIDUE   21N     45
CONECT      C1     4 N1   C2   O5   H1
CONECT      F1     1 C15
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      F2     1 C15
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C15
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 F1   F2   F3   C12
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    21N             45
HETSYN     21N 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)
HETSYN   2 21N -thiosemicarbazone
HETNAM     21N N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydr
HETNAM   2 21N azino]carbonothioyl}-beta-D-glucopyranosylamine
FORMUL      21N    C15 H18 F3 N3 O5 S1

RESIDUE   21O     42
CONECT      O43    1 C41
CONECT      C41    3 O43  O42  CAW
CONECT      O42    2 C41  H42
CONECT      CAW    4 C41  CAR  CAX  HAW
CONECT      CAR    3 CAW  OAE  OAB
CONECT      OAE    2 CAR  HAE
CONECT      OAB    1 CAR
CONECT      CAX    4 CAW  CAV  CAP  HAX
CONECT      CAV    3 CAX  CAJ  CAK
CONECT      CAJ    3 CAV  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CAV  CAI  HAK
CONECT      CAP    4 CAX  CAS HAP1 HAP2
CONECT      CAS    3 CAP  OAC  CAU
CONECT      OAC    1 CAS
CONECT      CAU    3 CAS  CAO  CAN
CONECT      CAO    3 CAU  CAM  HAO
CONECT      CAM    3 CAO  CAT  HAM
CONECT      CAT    3 CAM  C36  CAL
CONECT      C36    4 CAT  F39  F38  F37
CONECT      F39    1 C36
CONECT      F38    1 C36
CONECT      F37    1 C36
CONECT      CAL    3 CAT  CAN  HAL
CONECT      CAN    3 CAU  CAL  HAN
CONECT      H42    1 O42
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAE    1 OAE
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
END   
HET    21O             42
HETNAM     21O {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propy
HETNAM   2 21O l}propanedioic acid
FORMUL      21O    C19 H15 F3 O5

RESIDUE   21P     53
CONECT      C11    3 C12  C10  H11
CONECT      C14    4 C15  O3   H14 H14A
CONECT      C9     3 C8   C10  H9
CONECT      C13    4 C10  C16  O4   O3
CONECT      C8     3 C9   SI1  C7
CONECT      C5     4 SI2  H5   H5A  H5B
CONECT      C1     4 SI1  H1   H1A  H1B
CONECT      C12    3 C11  C7   H12
CONECT      C19    3 C18  C20  C22
CONECT      C3     4 SI1  SI2  H3   H3A
CONECT      C6     4 SI2  H6   H6A  H6B
CONECT      C18    3 C19  C17  H18
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C19  C21  H20
CONECT      C10    3 C11  C9   C13
CONECT      C16    3 C13  C21  C17
CONECT      C17    3 C18  C16  H17
CONECT      O2     1 C22
CONECT      C22    3 C19  O2   O1
CONECT      O1     2 C22  HO1
CONECT      O4     2 C13  C15
CONECT      C15    4 C14  O4   H15 H15A
CONECT      O3     2 C14  C13
CONECT      SI1    4 C8   C1   C3   C2
CONECT      C2     4 SI1  H2   H2A  H2B
CONECT      C7     3 C8   C12  SI2
CONECT      SI2    4 C5   C3   C6   C7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    21P             53
HETNAM     21P 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisil
HETNAM   2 21P ol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
FORMUL      21P    C21 H26 O4 Si2

RESIDUE   21Q     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C7   C4
CONECT      N6     3 C7   C5   H6
CONECT      C7     3 C3   N6   C8
CONECT      C8     3 C7   N10  O9
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  S18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  O17
CONECT      O17    2 C16  H10
CONECT      C22    4 C23  N21  H11  H12
CONECT      C24    4 C25  N21  H13  H14
CONECT      C27    3 O28  C4   C29
CONECT      O28    1 C27
CONECT      C4     3 C3   C27  C5
CONECT      C5     3 N6   C4   C26
CONECT      C26    4 C5   H15  H16  H17
CONECT      C29    4 C27  H18  H19  H20
CONECT      C23    4 C22  H21  H22  H23
CONECT      C25    4 C24  H24  H25  H26
CONECT      N10    3 C8   C11  H27
CONECT      N21    3 C22  C24  S18
CONECT      O9     1 C8
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      S18    4 C13  N21  O19  O20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 O17
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 N10
END   
HET    21Q             56
HETNAM     21Q 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-eth
HETNAM   2 21Q yl-5-methyl-1H-pyrrole-2-carboxamide
FORMUL      21Q    C20 H27 N3 O5 S1

RESIDUE   21R     51
CONECT      C13    3 C15  C12  CL1
CONECT      C15    3 C13  C17  CL2
CONECT      C17    3 C15  C18 H171
CONECT      C20    4 C19 H201 H202 H203
CONECT      C22    4 N07  C23 H221 H222
CONECT      C24    4 S02  C25 H241 H242
CONECT      O01    1 S02
CONECT      S02    4 C24  O01  N03  O26
CONECT      N03    3 S02  C04 H031
CONECT      C04    4 N03  C05  C23 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C22  C06  C08
CONECT      C08    3 N07  C09  O21
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N10  C12  C18
CONECT      C12    3 C13  C11 H121
CONECT      CL1    1 C13
CONECT      CL2    1 C15
CONECT      C18    3 C17  C11  C19
CONECT      C19    4 C20  C18 H191 H192
CONECT      O21    1 C08
CONECT      C23    4 C22  C04 H231 H232
CONECT      C25    4 C24 H251 H253  H2
CONECT      O26    1 S02
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT      H2     1 C25
END   
HET    21R             51
HETNAM     21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-
HETNAM   2 21R yl}ethanesulfonamide
FORMUL      21R    C17 H25 Cl2 N3 O3 S1

RESIDUE   21S     46
CONECT      C10    4 C17  C09  N11 H101
CONECT      C13    4 S12  C14 H131 H132
CONECT      C17    4 C10  C18 H171 H172
CONECT      C20    3 C24  C03  N21
CONECT      C24    3 C20  N23  C25
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C27
CONECT      C03    3 C20  C02  N04
CONECT      N04    3 C03  C05 H041
CONECT      C05    4 N04  C06 H051 H052
CONECT      C06    3 C05  N07  O19
CONECT      N07    3 C06  C08  C18
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    4 C10  C08 H091 H092
CONECT      N11    3 C10  S12 H111
CONECT      S12    4 C13  N11  O15  O16
CONECT      C14    4 C13 H141 H142  H1
CONECT      O15    1 S12
CONECT      O16    1 S12
CONECT      C18    4 C17  N07 H181 H182
CONECT      O19    1 C06
CONECT      N21    2 C20  S22
CONECT      S22    2 N21  N23
CONECT      N23    2 C24  S22
CONECT      C25    3 C24  CL2  C27
CONECT      CL2    1 C25
CONECT      C27    3 C02  C25 H271
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H041    1 N04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H111    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H1     1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H271    1 C27
END   
HET    21S             46
HETNAM     21S N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl
HETNAM   2 21S ]piperidin-4-yl}ethanesulfonamide
FORMUL      21S    C15 H19 Cl2 N5 O3 S2

RESIDUE   21T     62
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C7     3 C6   N1   H7
CONECT      C8     3 C9   C13  N2
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C8   C12  H11
CONECT      C14    3 C11  O1   O2
CONECT      C15    3 C6   O3   N3
CONECT      C16    4 C24  N3   C17  H12
CONECT      C19    4 C20  C18  C25  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C20  C22  C23  H16
CONECT      C22    4 C21  C17  H17  H18
CONECT      C24    4 C16  C23  C25  H19
CONECT      C4     4 C2   H20  H21  H22
CONECT      C5     3 C2   C6   N2
CONECT      C6     3 C7   C15  C5
CONECT      N1     2 C7   N2
CONECT      N2     3 C8   C5   N1
CONECT      O1     1 C14
CONECT      O2     2 C14  H23
CONECT      O3     1 C15
CONECT      N3     3 C15  C16  H24
CONECT      C17    4 C16  C22  C18  H25
CONECT      C18    4 C19  C17  H26  H27
CONECT      C23    4 C21  C24  H28  H29
CONECT      C25    4 C19  C24  H30  H31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 O2
CONECT      H24    1 N3
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C25
END   
HET    21T             62
HETNAM     21T 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]b
HETNAM   2 21T enzoic acid
FORMUL      21T    C25 H31 N3 O3

RESIDUE   21U     50
CONECT      N2     3 C15  HN2 HN2A
CONECT      C15    4 N2   C16  C14  H15
CONECT      C16    4 C15  C12  H16 H16A
CONECT      C12    4 C16  C13  C18  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C18    4 C12  H18 H18A H18B
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    21U             50
HETNAM     21U D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
FORMUL      21U    C18 H26 Cl1 N3 O2

RESIDUE   21V     57
CONECT      OE2    2 CD   H1
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   CT   N    H6
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   H7
CONECT      N      3 CA   C    H8
CONECT      C      3 N    O    C11
CONECT      O      1 C
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C16    3 C11  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C13  C15  C10
CONECT      C10    4 C14  C9   H13  H14
CONECT      C9     4 C10  C6   H15  H16
CONECT      C6     4 C9   C7   C5   H17
CONECT      C7     4 C6   N8   H18  H19
CONECT      N8     3 C7   C8A  H26
CONECT      C5     4 C6   C4A  H20  H21
CONECT      C4A    3 C5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      C8A    3 N8   C4A  N1
CONECT      N1     3 C8A  C2   H22
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C4   C2
CONECT      NA2    3 C2   H24  H25
CONECT      H1     1 OE2
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 O2
CONECT      H8     1 N
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H24    1 NA2
CONECT      H25    1 NA2
CONECT      H26    1 N8
CONECT      H22    1 N1
END   
HET    21V             57
HETSYN     21V 5,10-dideazatetrahydrofolic acid
HETNAM     21V N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido
HETNAM   2 21V [2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
FORMUL      21V    C21 H25 N5 O6

RESIDUE   21W     46
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C1     3 C2   C6   H3
CONECT      C5     3 C4   C6   H4
CONECT      C13    3 C12  N14  H5
CONECT      C12    3 C13  N11  H6
CONECT      C20    3 C19  S21  H7
CONECT      C23    3 C19  C22  C24
CONECT      C19    3 C20  C23  C17
CONECT      C3     3 C2   C4   C15
CONECT      C6     3 C1   C5   C7
CONECT      C22    3 C23  N28  S21
CONECT      C10    3 C9   N14  N11
CONECT      C27    3 N28  N26  H8
CONECT      C24    3 C23  N26  O25
CONECT      C17    3 C19  N16  O18
CONECT      C15    4 C3   N16  H9   H10
CONECT      C7     4 C6   N8   H11  H12
CONECT      C9     4 C10  N8   H13  H14
CONECT      N14    3 C13  C10  H15
CONECT      N28    2 C22  C27
CONECT      N11    2 C12  C10
CONECT      N26    3 C27  C24  H17
CONECT      N16    3 C17  C15  H18
CONECT      N8     3 C7   C9   H19
CONECT      O25    1 C24
CONECT      O18    1 C17
CONECT      S21    2 C20  C22
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C27
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N14
CONECT      H17    1 N26
CONECT      H18    1 N16
CONECT      H19    1 N8
END   
HET    21W             46
HETNAM     21W N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-o
HETNAM   2 21W xo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
FORMUL      21W    C19 H18 N6 O2 S1

RESIDUE   21X     36
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H2
CONECT      C2     3 C1   C3   H3
CONECT      C4     3 C5   C3   H4
CONECT      C14    3 C13  S15  H5
CONECT      C17    3 C13  C16  C18
CONECT      C13    3 C14  C17  C11
CONECT      C6     3 C1   C5   C7
CONECT      C3     3 C2   C4   C9
CONECT      C16    3 C17  N22  S15
CONECT      C21    3 N22  N20  H6
CONECT      C18    3 C17  N20  O19
CONECT      C11    3 C13  N10  O12
CONECT      C7     4 C6   N8   H7   H8
CONECT      C9     4 C3   N10  H9   H10
CONECT      N22    2 C16  C21
CONECT      N20    3 C21  C18  H11
CONECT      N8     3 C7   H12  H13
CONECT      N10    3 C11  C9   H15
CONECT      O19    1 C18
CONECT      O12    1 C11
CONECT      S15    2 C14  C16
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C14
CONECT      H6     1 C21
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N20
CONECT      H12    1 N8
CONECT      H13    1 N8
CONECT      H15    1 N10
END   
HET    21X             36
HETNAM     21X N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d
HETNAM   2 21X ]pyrimidine-5-carboxamide
FORMUL      21X    C15 H14 N4 O2 S1

RESIDUE   21Y     45
CONECT      C17    4 C16  N18 H171 H172
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20 H213 H212  H1
CONECT      C24    4 N15  C23 H241 H242
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N15
CONECT      C03    4 C02  N04 H031 H032
CONECT      N04    3 C03  C05 H041
CONECT      C05    3 N04  C06  C12
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  CL1  C09
CONECT      CL1    1 C07
CONECT      C09    3 C07  CL2  C11
CONECT      CL2    1 C09
CONECT      C11    3 C09  C12 H111
CONECT      C12    3 C05  C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H143 H141 H142
CONECT      N15    3 C24  C02  C16
CONECT      C16    4 C17  N15 H162 H161
CONECT      N18    3 C17  C19  C23
CONECT      C19    3 C20  N18  O22
CONECT      O22    1 C19
CONECT      C23    4 C24  N18 H232 H231
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT      H1     1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 N04
CONECT     H061    1 C06
CONECT     H111    1 C11
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H232    1 C23
CONECT     H231    1 C23
END   
HET    21Y             45
HETNAM     21Y 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piper
HETNAM   2 21Y azin-1-yl)propan-1-one
FORMUL      21Y    C16 H21 Cl2 N3 O3

RESIDUE   21Z     39
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C09 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S25 HN04 HN0B
CONECT      C05    3 C06  C08  S24
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S24
CONECT      C08    3 C05  C10  O21
CONECT      C09    3 N02  C11  C15
CONECT      C10    3 C08  C16  C20
CONECT      C11    3 C09  C12  H11
CONECT      C12    3 C11  C13  S25
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C09  C14  H15
CONECT      C16    3 C10  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      O21    1 C08
CONECT      O22    1 S25
CONECT      O23    1 S25
CONECT      S24    2 C05  C07
CONECT      S25    4 N04  C12  O22  O23
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    21Z             39
HETNAM     21Z 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul
HETNAM   2 21Z fonamide
FORMUL      21Z    C16 H14 N4 O3 S2

RESIDUE   220     39
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C15
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O2   H13
CONECT      O2     1 C13
CONECT      C14    3 C10  O3   H14
CONECT      O3     1 C14
CONECT      C15    3 C6   O4   H15
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    220             39
HETNAM     220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
FORMUL      220    C15 H20 O4

RESIDUE   221     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      C7     4 C2   F18  F19  F20
CONECT      C8     4 C6   F21  F22  F23
CONECT      N9     3 C4   C10  HN9
CONECT      C10    4 N9   C11  S14  H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    3 C11  N13  O15
CONECT      N13    3 C12 H131 H132
CONECT      S14    2 C10  HS
CONECT      O15    1 C12
CONECT      C16    2 C11  N17
CONECT      N17    1 C16
CONECT      F18    1 C7
CONECT      F19    1 C7
CONECT      F20    1 C7
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      F23    1 C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      HS     1 S14
CONECT      H10    1 C10
END   
HET    221             32
HETNAM     221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA
HETNAM   2 221 NO-3-THIOXOPROPANAMIDE
FORMUL      221    C12 H9 F6 N3 O1 S1

RESIDUE   222     56
CONECT      C13    3 C14  N11  O18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C14    3 C13  C15  H14
CONECT      N11    3 C13  C2   N17
CONECT      CL1    1 C3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  N21
CONECT      N17    2 N11  C16
CONECT      O18    1 C13
CONECT      N21    3 C16  C22  C23
CONECT      C22    4 N21  C24 H221 H222
CONECT      C23    3 N21  C33  C37
CONECT      C33    3 C23  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  F42
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C23  C36  CL2
CONECT      CL2    1 C37
CONECT      F42    1 C35
CONECT      C24    4 C22  C27 H241 H242
CONECT      C27    4 C24  N30 H271 H272
CONECT      N30    3 C27  C43  C46
CONECT      C43    3 N30  C44  O55
CONECT      C44    3 C43  C45  C47
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 N30  C45  O56
CONECT      C47    3 C44  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      O55    1 C43
CONECT      O56    1 C46
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    222             56
HETNAM     222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX
HETNAM   2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-
HETNAM   3 222 1,3(2H)-DIONE
FORMUL      222    C27 H19 Cl2 F1 N4 O3

RESIDUE   223     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N3   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 C9   N7   H8
CONECT      N6     3 C6  HN61 HN62
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   C10
CONECT      N7     3 C5   C8   HN7
CONECT      C10    4 C9   N1' H101 H102
CONECT      N1'    3 C10  C6'  C2'
CONECT      C6'    4 N1'  C4' H6'1 H6'2
CONECT      C4'    4 C6'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    223             36
HETSYN     223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
HETNAM     223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET
HETNAM   2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL
FORMUL      223    C12 H17 N5 O2

RESIDUE   224     37
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C3   C4
CONECT      C2     3 C1   N2   H2
CONECT      N2     2 C2   C3
CONECT      C3     3 N1   N2   H3
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C7
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   C7   H61  H62
CONECT      C7     4 O1   C6   H71  H72
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C14  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C13  C14  CL
CONECT      CL     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    224             37
HETSYN     224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL
HETSYN   2 224 ]-1,3-DIOXOLANE
HETNAM     224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY
HETNAM   2 224 L)-1H-IMIDAZOLE
FORMUL      224    C15 H17 Cl1 N2 O2

RESIDUE   225     44
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C15  O2  H141 H142
CONECT      O2     2 C14  C13
CONECT      C13    3 O2   O1   C2
CONECT      O1     1 C13
CONECT      C2     3 C13  C1   C3
CONECT      C1     3 C2   C12  N1
CONECT      C12    4 C1  H121 H122 H123
CONECT      N1     3 C1   C5   H18
CONECT      C5     3 N1   C18  C4
CONECT      C18    4 C5  H181 H182 H183
CONECT      C4     3 C5   C16  C3
CONECT      C16    3 C4   O3   O4
CONECT      O3     1 C16
CONECT      O4     2 C16  C17
CONECT      C17    4 O4  H171 H172 H173
CONECT      C3     4 C2   C4   C6   H19
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C6   C10  CL2
CONECT      CL2    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 N1
CONECT      H19    1 C3
END   
HET    225             44
HETSYN     225 ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1
HETSYN   2 225 ,4-dihydropyridine-3,5-dicarboxylate
HETNAM     225 FELODIPINE
FORMUL      225    C18 H19 Cl2 N1 O4

RESIDUE   226     23
CONECT      OAB    2 CAM HOAB
CONECT      CAM    3 OAB  CAN  CAJ
CONECT      CAN    3 CAM  CAH  CAO
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  OAC  CAF
CONECT      OAC    2 CAI HOAC
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAE  CAO
CONECT      OAE    2 CAK HOAE
CONECT      CAO    3 CAN  CAK  CAL
CONECT      CAL    3 CAO  OAA  CAG
CONECT      OAA    2 CAL HOAA
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ HOAD
CONECT     HOAB    1 OAB
CONECT      HAH    1 CAH
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT     HOAE    1 OAE
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT     HOAD    1 OAD
END   
HET    226             23
HETNAM     226 naphthalene-1,2,4,5,7-pentol
FORMUL      226    C10 H8 O5

RESIDUE   227     63
CONECT      C34    4 N33 H341 H342 H343
CONECT      C32    4 C30  N33 H321 H322
CONECT      C4     3 C9   C1   H4
CONECT      C7     3 C13  C3   H7
CONECT      C9     3 C4   C13  O14
CONECT      C13    3 C7   C9   O17
CONECT      C20    3 C16  C15  C24
CONECT      C21    4 O17 H211 H212 H213
CONECT      N5     3 C10  C11  C2
CONECT      C18    4 O14 H181 H182 H183
CONECT      C16    4 C20  C11 H161 H162
CONECT      O17    2 C13  C21
CONECT      C19    3 S22  C23  C15
CONECT      O26    1 S22
CONECT      S22    4 C19  O26  O27  N25
CONECT      O27    1 S22
CONECT      N25    3 S22  C30  C29
CONECT      C30    4 C32  N25 H301 H302
CONECT      N33    3 C34  C32  C31
CONECT      C31    4 N33  C29 H311 H312
CONECT      C29    4 N25  C31 H291 H292
CONECT      C23    3 C19  C28  H23
CONECT      C28    3 C23  C24  H28
CONECT      C15    3 C20  C19  C10
CONECT      C10    4 N5   C15 H101 H102
CONECT      C24    3 C20  C28  H24
CONECT      C11    4 N5   C16 H111 H112
CONECT      C2     3 N5   C1   N6
CONECT      C1     3 C4   C2   C3
CONECT      N6     2 C2   C12
CONECT      C12    3 N6   N8   H12
CONECT      N8     2 C12  C3
CONECT      C3     3 C7   C1   N8
CONECT      O14    2 C9   C18
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H24    1 C24
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
END   
HET    227             63
HETNAM     227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3
HETNAM   2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
FORMUL      227    C24 H29 N5 O4 S1

RESIDUE   228     55
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  O31  C26
CONECT      O31    2 C27  C30
CONECT      C30    4 O31  O29 H301 H302
CONECT      O29    2 C30  C26
CONECT      C26    3 C27  O29  C25
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  C22
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C21  C18 HN20
CONECT      C18    3 N20  O19  C17
CONECT      O19    1 C18
CONECT      C17    4 C18  C16  N13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C17  C14  C1
CONECT      C1     3 N13  N1   C6
CONECT      N1     2 C1   C3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C12  N4
CONECT      C12    4 C5  H121 H122 H123
CONECT      N4     2 C5   C3
CONECT      C3     3 N1   N4   N7
CONECT      N7     3 C3   C8   C11
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   NFE  H9
CONECT      NFE    2 C9   C11
CONECT      C11    3 N7   NFE  H11
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN20    1 N20
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    228             55
HETNAM     228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y
HETNAM   2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
FORMUL      228    C22 H24 N6 O3

RESIDUE   229     35
CONECT      O4     2 C11  HO4
CONECT      C11    4 O4   C6  H111 H112
CONECT      C6     4 C11  O3   C8   H6
CONECT      O3     2 C6   HO3
CONECT      C8     4 C6   C3   N2   H8
CONECT      C3     4 C8   O2   H31  H32
CONECT      O2     2 C3   HO2
CONECT      N2     3 C8   C10  HN2
CONECT      C10    4 N2   C4  H101 H102
CONECT      C4     3 C10  C1   C9
CONECT      C1     3 C4   N4   C2
CONECT      N4     2 C1   C7
CONECT      C7     3 N4   N3   H7
CONECT      N3     3 C7   C5   HN3
CONECT      C9     3 C4   N1   H9
CONECT      N1     3 C9   C2   HN1
CONECT      C2     3 C1   N1   C5
CONECT      C5     3 N3   C2   O1
CONECT      O1     1 C5
CONECT      HO4    1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      HN1    1 N1
END   
HET    229             35
HETNAM     229 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMIN
HETNAM   2 229 O}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE
FORMUL      229    C11 H16 N4 O4

RESIDUE   22A     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   H14
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      N1'    3 C10  C2' HN1'
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      C2'    4 N1'  C3'  C4'  H2'
CONECT      C3'    4 C2'  O6'  H3' H3'A
CONECT      C4'    4 C2'  O5'  H4' H4'A
CONECT      O5'    2 C4' HO5'
CONECT      O6'    2 C3' HO6'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT     HO5'    1 O5'
CONECT     HO6'    1 O6'
CONECT      H14    1 N7
END   
HET    22A             31
HETNAM     22A 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5
HETNAM   2 22A -dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
FORMUL      22A    C10 H14 N4 O3

RESIDUE   22B    130
CONECT      C1     4 C2   C16  C17  O26
CONECT      C2     4 C1   C3   C21  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C45  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C2   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  O27
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    2 C1   H26
CONECT      O27    2 C23  H27
CONECT      C38    3 C39  C27  H38
CONECT      C39    3 C38  C40  C26
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C50
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C15  C44  H45
CONECT      C50    4 C43 H501 H502 H503
CONECT      C26    4 C39 H261 H262 H263
CONECT      C27    3 C38  C28  H1
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 C32  C34  C47  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C46  O1
CONECT      C37    4 C36 H371 H372 H373
CONECT      C46    4 C36 H461 H462 H463
CONECT      O1     2 C36  HO1
CONECT      C47    4 C33  C48  C49  O2
CONECT      C48    4 C47 H481 H482 H483
CONECT      C49    4 C47 H491 H492 H493
CONECT      O2     2 C47  HO2
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 O27
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H26    1 O26
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H38    1 C38
CONECT      H1     1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HO1    1 O1
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      HO2    1 O2
END   
HET    22B            130
HETNAM     22B BACTERIORUBERIN
FORMUL      22B    C50 H76 O4

RESIDUE   22C     40
CONECT      C10    4 O09  C11  H1   H2
CONECT      N12    3 C13  C21  C11
CONECT      C13    4 N12  C14  H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C20    4 C21  N15  H7   H8
CONECT      C21    4 N12  C20  H9   H10
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C08
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  CL2  C06
CONECT      CL2    1 C04
CONECT      C06    3 C04  C07  H12
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C02  C07  O09
CONECT      O09    2 C10  C08
CONECT      C11    3 C10  N12  O22
CONECT      C14    4 C13  N15  H14  H15
CONECT      N15    3 C20  C14  C16
CONECT      C16    3 C17  N15  O19
CONECT      C18    4 C17  H16  H17  H18
CONECT      O19    1 C16
CONECT      O22    1 C11
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C03
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    22C             40
HETNAM     22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan
HETNAM   2 22C -1-one
FORMUL      22C    C15 H18 Cl2 N2 O3

RESIDUE   22D     35
CONECT      C7     3 N8   C6   H1
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H2   H3
CONECT      N3     3 C2   C4   H4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C4A  C6
CONECT      C6     3 C7   N5   C9
CONECT      C9     4 C6   N10  H5   H6
CONECT      N10    3 C9   CBX  H7
CONECT      CBX    3 N10  CAR  CAQ
CONECT      CAR    3 CBX  CAT  H8
CONECT      CAT    3 CAR  CBY  H9
CONECT      CAQ    3 CBX  CAS  H10
CONECT      CAS    3 CAQ  CBY  H11
CONECT      CBY    3 CAT  CAS  CBV
CONECT      CBV    3 CBY  OAJ  OXT
CONECT      OAJ    1 CBV
CONECT      H1     1 C7
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N10
CONECT      H8     1 CAR
CONECT      H9     1 CAT
CONECT      H10    1 CAQ
CONECT      H11    1 CAS
CONECT      OXT    2 CBV  HXT
CONECT      HXT    1 OXT
END   
HET    22D             35
HETNAM     22D 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amin
HETNAM   2 22D o}benzoic acid
FORMUL      22D    C14 H12 N6 O3

RESIDUE   22E     47
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      OAC    1 CAR
CONECT      OAD    1 CAW
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAH    3 CAL  NAO  HAH
CONECT      CAI    3 CAF  CAT  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAL    3 CAH  CAY  HAL
CONECT      CAM    3 CAK  CAX  HAM
CONECT      CAN    3 CAS  CAZ  HAN
CONECT      NAO    3 CAH  CAW HNAO
CONECT      NAP    2 CAX  CBA
CONECT      OAQ    2 CAR  CAS
CONECT      CAR    3 OAC  OAQ  CAT
CONECT      CAS    3 CAK  CAN  OAQ
CONECT      CAT    3 CAI  CAJ  CAR
CONECT      CAU    3 CAA  CAY  CBA
CONECT      CAV    3 CAB  CBB  CBC
CONECT      CAW    3 OAD  NAO  CBB
CONECT      CAX    3 CAM  NAP  CAZ
CONECT      CAY    3 CAL  CAU  CBB
CONECT      CAZ    3 CAN  CAX  CBC
CONECT      CBA    3 NAP  CAU  CBC
CONECT      CBB    4 CAV  CAW  CAY  HBB
CONECT      CBC    3 CAV  CAZ  CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAO    1 NAO
CONECT      HBB    1 CBB
END   
HET    22E             47
HETNAM     22E 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazo
HETNAM   2 22E l-9-yl benzoate
FORMUL      22E    C24 H18 N2 O3

RESIDUE   22F     23
CONECT      F15    1 C12
CONECT      C12    3 F15  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C7
CONECT      C7     3 C9   O8   C1
CONECT      O8     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    22F             23
HETSYN     22F 4-(4-fluorobenzoyl)pyridine
HETNAM     22F (4-fluorophenyl)(pyridin-4-yl)methanone
FORMUL      22F    C12 H8 F1 N1 O1

RESIDUE   22G     45
CONECT      CD1    3 CE1  CG   H1
CONECT      CE1    3 CD1  CZ   H2
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      CD2    3 CE2  CG   H5
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     4 CB   C1   NAA  H8
CONECT      C1     3 CA   O    O1
CONECT      O      1 C1
CONECT      NAA    3 CA   CAN  H10
CONECT      CAN    4 NAA  CAU  H12  H13
CONECT      CAU    4 CAN  N    CAO  H14
CONECT      N      3 CAU  H15  H16
CONECT      CAO    4 CAU  CAS  H18  H19
CONECT      CAS    3 CAO  CAH  CAI
CONECT      CAH    3 CAS  CAF  H20
CONECT      CAF    3 CAH  CAE  H21
CONECT      CAE    3 CAF  CAG  H22
CONECT      CAG    3 CAE  CAI  H23
CONECT      CAI    3 CAS  CAG  H24
CONECT      H1     1 CD1
CONECT      H2     1 CE1
CONECT      H3     1 OH
CONECT      H4     1 CE2
CONECT      H5     1 CD2
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CA
CONECT      O1     2 C1   H9
CONECT      H10    1 NAA
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAU
CONECT      H15    1 N
CONECT      H16    1 N
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAH
CONECT      H21    1 CAF
CONECT      H22    1 CAE
CONECT      H23    1 CAG
CONECT      H24    1 CAI
CONECT      H9     1 O1
END   
HET    22G             45
HETNAM     22G N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine
FORMUL      22G    C18 H22 N2 O3

RESIDUE   22H     46
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAB    4 CAS  H4   H5   H6
CONECT      CAL    4 CAU  OAF  H7   H21
CONECT      CAM    4 CAT  OAO  H8   H9
CONECT      CAQ    3 CAA  NAN  OAC
CONECT      CAR    3 CAS  OAD  OAG
CONECT      CAS    4 CAB  CAR  OAP  H10
CONECT      CAT    4 CAM  CAV  OAH  H11
CONECT      CAU    4 CAL  CAW  NAN  H12
CONECT      CAV    4 CAT  CAW  OAI  H13
CONECT      CAW    4 CAU  CAV  OAP  H14
CONECT      NAN    3 CAQ  CAU  H15
CONECT      OAC    1 CAQ
CONECT      OAD    1 CAR
CONECT      OAE    2 PAX  H16
CONECT      OAF    2 CAL  H22
CONECT      OAG    2 CAR  H17
CONECT      OAH    2 CAT  H18
CONECT      OAI    2 CAV  H19
CONECT      OAJ    2 PAX  H20
CONECT      OAK    1 PAX
CONECT      OAO    2 CAM  PAX
CONECT      OAP    2 CAS  CAW
CONECT      PAX    4 OAE  OAJ  OAK  OAO
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 NAN
xxCONECT      H16    1 OAE
CONECT      H17    1 OAG
CONECT      H18    1 OAH
CONECT      H19    1 OAI
xxCONECT      H20    1 OAJ
CONECT      H21    1 CAL
CONECT      H22    1 OAF
END   
HET    22H             46
HETNAM     22H 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-p
HETNAM   2 22H hosphono-D-glucitol
FORMUL      22H    C11 H22 N1 O11 P1

RESIDUE   22J     26
CONECT      OA1    1 CA1
CONECT      CA1    3 OA1  OA2  CA2
CONECT      OA2    2 CA1  H1
CONECT      CA2    3 CA1  OA3  CA3
CONECT      OA3    1 CA2
CONECT      CA3    3 CA2  CA4  H3
CONECT      CA4    3 CA3  CA5  H5
CONECT      CA5    4 CA4  FA5  CA6  H6
CONECT      FA5    1 CA5
CONECT      CA6    3 CA5  OA4  CB1
CONECT      OA4    1 CA6
CONECT      CB1    3 CA6  CB6  CB2
CONECT      CB6    3 CB1  CB3  H7
CONECT      CB3    3 CB6  CB4  H8
CONECT      CB4    3 CB3  CB5  H9
CONECT      CB5    3 CB4  CB2  H10
CONECT      CB2    3 CB1  CB5  FB2
CONECT      FB2    1 CB2
CONECT      H1     1 OA2
CONECT      H3     1 CA3
CONECT      H5     1 CA4
CONECT      H6     1 CA5
CONECT      H7     1 CB6
CONECT      H8     1 CB3
CONECT      H9     1 CB4
CONECT      H10    1 CB5
END   
HET    22J             26
HETNAM     22J (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoi
HETNAM   2 22J c acid
FORMUL      22J    C12 H8 F2 O4

RESIDUE   22K     44
CONECT      C01    3 C02  C05  C12
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C18
CONECT      C08    3 C07  C09 BR10
CONECT      C09    3 N03  C08  N11
CONECT     BR10    1 C08
CONECT      N11    3 C09 HN11 HN1A
CONECT      C12    3 C01  C13  C16
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  N15
CONECT      N15    3 N14  C16  C17
CONECT      C16    3 C12  N15  H16
CONECT      C17    4 N15  H17 H17A H17B
CONECT      C18    4 C07  C19  C23  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  N24  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C18  C22  H23 H23A
CONECT      N24    3 C20 HN24 HN2A
CONECT      H05    1 C05
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    22K             44
HETNAM     22K 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-py
HETNAM   2 22K razol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
FORMUL      22K    C16 H20 Br1 N7

RESIDUE   22L     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C8   C11  C4
CONECT      C8     3 C7   S9   H4
CONECT      C10    3 C11  S9   N16
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  O13  N14
CONECT      C15    3 N14  N16  H5
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      S9     2 C8   C10
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H8
CONECT      N16    2 C10  C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C15
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N14
END   
HET    22L             24
HETNAM     22L 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      22L    C12 H8 N2 O1 S1

RESIDUE   22M     34
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   N4   N5
CONECT      N4     2 C3   HN4
CONECT      N5     3 C3  HN51 HN52
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   N19
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C1   C8   H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17 H181 H182 H183
CONECT      N19    3 C7   C11 HN19
CONECT      H1     1 C1
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN19    1 N19
END   
HET    22M             34
HETNAM     22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
FORMUL      22M    C16 H15 N3

RESIDUE   22N     44
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  H6
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H7   H8   H9
CONECT      C6     4 C5   C7   O7   H10
CONECT      C7     3 C2   C6   H11
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   C81  H12
CONECT      C9     4 C8   C91  H13  H14
CONECT      C81    4 C8   C82  H15  H16
CONECT      C82    4 C81  H17  H18  H19
CONECT      C91    4 C9   H20  H21  H22
CONECT      N4     3 C4   H23  H24
CONECT      H1     1 O1B
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N5
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C81
CONECT      H16    1 C81
CONECT      H17    1 C82
CONECT      H18    1 C82
CONECT      H19    1 C82
CONECT      H20    1 C91
CONECT      H21    1 C91
CONECT      H22    1 C91
CONECT      H23    1 N4
CONECT      H24    1 N4
END   
HET    22N             44
HETSYN     22N stereomutated oseltamivir carboxylate
HETNAM     22N (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cy
HETNAM   2 22N clohex-1-ene-1-carboxylic acid
FORMUL      22N    C14 H24 N2 O4

RESIDUE   22O     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      BR1    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 BR1  C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    22O             42
HETSYN     22O 3-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 22O arbazone; N-({(2E)-2-[(3-bromophenyl)methylidene]hydraz
HETSYN   3 22O ino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(3
HETSYN   4 22O -bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glu
HETSYN   5 22O cosylamine; N-({(2E)-2-[(3-bromophenyl)methylidene]hydr
HETSYN   6 22O azino}carbonothioyl)-glucosylamine
HETNAM     22O N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbon
HETNAM   2 22O othioyl)-beta-D-glucopyranosylamine
FORMUL      22O    C14 H18 Br1 N3 O5 S1

RESIDUE   22P     30
CONECT      O5     2 C20  HO5
CONECT      O6     1 C29
CONECT      N9     3 C21  HN9 HN9A
CONECT      C20    4 O5   C21  C22  C29
CONECT      C21    4 N9   C20  H21 H21A
CONECT      C22    4 C20  C52  H22 H22A
CONECT      C23    3 C24  C28  C52
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 O6   C20  OXT
CONECT      C52    4 C22  C23  H52 H52A
CONECT      HO5    1 O5
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      OXT    2 C29  HXT
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      HXT    1 OXT
END   
HET    22P             30
HETNAM     22P (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid
FORMUL      22P    C11 H15 N1 O3

RESIDUE   22Q     26
CONECT      C      3 S    CA   H
CONECT      N      2 C1   CA
CONECT      S      2 C    HS
CONECT      C1     3 N    C4   C5
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   O2   CA
CONECT      O2     1 C2
CONECT      O3     1 C5
CONECT      C4     4 C1   C6   H4   H4A
CONECT      C5     3 C1   N1   O3
CONECT      C6     4 C4   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      CA     3 C    N    C2
CONECT      H      1 C
CONECT      HS     1 S
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    22Q             26
HETNAM     22Q (3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine
HETNAM   2 22Q -2,6(1H,3H)-dione
FORMUL      22Q    C9 H12 N2 O2 S1

RESIDUE   22S     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      CL1    1 C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O3   H3
CONECT      N3     2 N2   C8
CONECT      O6     2 C6   HO6
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 O6   C5   H61  H62
CONECT      O3     2 C3   HO3
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 CL1  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    22S             42
HETSYN     22S 2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi
HETSYN   2 22S carbazone; N-({(2E)-2-[(2-chlorophenyl)methylidene]hydr
HETSYN   3 22S azino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[
HETSYN   4 22S (2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-
HETSYN   5 22S glucosylamine; N-({(2E)-2-[(2-chlorophenyl)methylidene]
HETSYN   6 22S hydrazino}carbonothioyl)-glucosylamine
HETNAM     22S N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbo
HETNAM   2 22S nothioyl)-beta-D-glucopyranosylamine
FORMUL      22S    C14 H18 Cl1 N3 O5 S1

RESIDUE   22T     31
CONECT     CL21    1 C14
CONECT      C14    3CL21  C13  C7
CONECT      C13    3 C14  C10  H13
CONECT      C10    3 C13  C11  C9
CONECT      C11    3 C10  O13  N20
CONECT      O13    1 C11
CONECT      N20    3 C11  C12  H20
CONECT      C12    3 N20  C15  H12
CONECT      C9     3 C10  C8   C15
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C14  C8   O9
CONECT      O9     2 C7   C5
CONECT      C5     4 O9   C6   C4   H5
CONECT      C6     4 C5   N1  H61C H62C
CONECT      C15    3 C12  C9   H15
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   N1  H31C H32C
CONECT      N1     3 C6   C3   H1
CONECT      H13    1 C13
CONECT      H20    1 N20
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H1     1 N1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
END   
HET    22T             31
HETNAM     22T 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-
HETNAM   2 22T 1-one
FORMUL      22T    C13 H13 Cl1 N2 O2

RESIDUE   22U     51
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      C1     4 C2   C16  H1   H1A
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C21    3 C16  C20  H21
CONECT      C18    3 C17  C19  H18
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     3 C7   O2   N3
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N2   C5   H4   H4A
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      CL1    1 C12
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
END   
HET    22U             51
HETSYN     22U (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chloroph
HETSYN   2 22U enyl)methyl]pyrrolidine-2-carboxamide
HETNAM     22U D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
FORMUL      22U    C21 H24 Cl1 N3 O2

RESIDUE   22W     26
CONECT      C      2 S    CF
CONECT      N      3 CA   HN   HNA
CONECT      O      2 CE   C83
CONECT      S      1 C
CONECT      CA     4 N    CB   CE   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      NB     2 CE   CF
CONECT      CE     3 O    CA   NB
CONECT      CF     3 C    NB   C83
CONECT      O26    1 C83
CONECT      C83    3 O    CF   O26
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    22W             26
HETNAM     22W 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)
HETNAM   2 22W -1,3-oxazol-5(4H)-one
FORMUL      22W    C9 H12 N2 O2 S1

RESIDUE   22X     81
CONECT      C1     4 O1   C2   C8   C25
CONECT      N1     3 C10  C11  HN1
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C6
CONECT      C2     3 C1   C3   C4
CONECT      N2     3 C14  C28  HN2
CONECT      O2     1 C22
CONECT      C3     3 C2   C5   H3
CONECT      N3     3 C13  C22  HN3
CONECT      O3     1 C11
CONECT      C4     3 C2   C6   H4
CONECT      N4     3 C22  C26  C27
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 CL1  C4   C7
CONECT      C7     3 C5   C6   H7
CONECT      C8     4 C1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 N1   C9   H10 H10A
CONECT      C11    3 N1   O3   C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 N3   C14  C15  H13
CONECT      C14    4 N2   C13  H14 H14A
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  C20  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C21  H19 H19A
CONECT      C20    4 C16  C21  H20 H20A
CONECT      C21    4 C19  C20  H21 H21A
CONECT      C22    3 O2   N3   N4
CONECT      C23    4 C24  C27  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C1   C24  C26  H25
CONECT      C26    4 N4   C25  H26 H26A
CONECT      C27    4 N4   C23  H27 H27A
CONECT      C28    4 N2   H28 H28A H28B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    22X             81
HETNAM     22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydro
HETNAM   2 22X xybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]et
HETNAM   3 22X hyl}piperidine-1-carboxamide
FORMUL      22X    C28 H45 Cl1 N4 O3

RESIDUE   22Y     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C4   N10  H4
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N10    3 C2   C11  H10
CONECT      C11    3 N10  C12  N16
CONECT      C12    3 C11  N13  N27
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H11
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C11  C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C17  C21  CL1
CONECT      CL1    1 C22
CONECT      C24    3 C19  O25  O26
CONECT      O25    2 C24  H15
CONECT      O26    1 C24
CONECT      N27    3 C12  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 O25
CONECT      H16    1 N27
CONECT      H17    1 N27
END   
HET    22Y             43
HETNAM     22Y 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4
HETNAM   2 22Y -chlorobenzoic acid
FORMUL      22Y    C19 H17 Cl1 N4 O2

RESIDUE   22Z     52
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 HN02 HN0A
CONECT      N03    2 C15  C16
CONECT      N04    3 C10  C19 HN04
CONECT      N05    3 C11  O26  O27
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C09  C11
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O25
CONECT      C13    4 N01  C14  H13 H13A
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 N04  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      O25    1 C12
CONECT      O26    1 N05
CONECT      O27    1 N05
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN04    1 N04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    22Z             52
HETNAM     22Z 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]ben
HETNAM   2 22Z zamide
FORMUL      22Z    C19 H25 N5 O3

RESIDUE   230     56
CONECT      N1     3 C4   C7   HN1
CONECT      N3     3 C15  C1   C14
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 N1   C21  O1
CONECT      C8     3 C13  C9   CL1
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 N3   C16  O2
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C7   C20  N4   H21
CONECT      C22    4 C19  N4  H221 H222
CONECT      C24    4 O3  H241 H242 H243
CONECT      C1     3 N3   C6   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      F1     1 C5
CONECT      O1     1 C7
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C13  C11  H12
CONECT      CL1    1 C8
CONECT      N2     3 C11  C23  HN2
CONECT      C14    3 N3   C18  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C14  H18
CONECT      O2     1 C15
CONECT      C19    4 C20  C22  O3   H19
CONECT      N4     3 C21  C22  C23
CONECT      O3     2 C24  C19
CONECT      C23    3 N2   N4   O4
CONECT      O4     1 C23
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    230             56
HETSYN     230 PD-0348292
HETNAM     230 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPY
HETNAM   2 230 RIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBO
HETNAM   3 230 XAMIDE
FORMUL      230    C24 H22 Cl1 F1 N4 O4

RESIDUE   231     19
CONECT      CAI    3 NAJ  NAH  HAI
CONECT      NAJ    3 CAI  CAK HNAJ
CONECT      CAK    3 NAJ  CAG  HAK
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 CAK  NAH  CAD
CONECT      CAD    3 CAG  CAB  CAF
CONECT      CAB    3 CAD  CAA  HAB
CONECT      CAF    3 CAD  CAE  HAF
CONECT      CAE    3 CAF  CAC  HAE
CONECT      CAC    3 CAE  CAA  HAC
CONECT      CAA    3 CAB  CAC  HAA
CONECT      HAI    1 CAI
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
END   
HET    231             19
HETNAM     231 4-PHENYL-1H-IMIDAZOLE
FORMUL      231    C9 H8 N2

RESIDUE   232    113
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  H7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C15  C10  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C19    4 N2   C20 H191 H192
CONECT      C10    3 C9   C11  O10
CONECT      O10    2 C10  C18
CONECT      C18    4 O10 H181 H182 H183
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C27  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    4 C27  CR' H281 H282
CONECT      C1'    3 N2'  CH'  H1'
CONECT      N2'    3 C1'  C3'  CJ'
CONECT      C3'    3 N2'  C4'  H3'
CONECT      C4'    3 C3'  CC'  H4'
CONECT      C5'    3 C6'  CC'  H5'
CONECT      C6'    3 C5'  CD'  H6'
CONECT      N7'    3 CD'  CE'  H7'
CONECT      C8'    3 C9'  CE'  H8'
CONECT      C9'    3 C8'  CA'  H9'
CONECT      CB'    3 CF'  CA' H11'
CONECT      CC'    3 C4'  C5'  CH'
CONECT      CD'    3 C6'  N7'  CG'
CONECT      CE'    3 N7'  C8'  CF'
CONECT      CF'    3 CB'  CE'  CG'
CONECT      CG'    3 CD'  CF'  CH'
CONECT      CH'    3 C1'  CC'  CG'
CONECT      CJ'    4 N2'  CK' H193 H194
CONECT      CA'    3 C9'  CB'  OA'
CONECT      OA'    2 CA'  CI'
CONECT      CI'    4 OA' H184 H185 H186
CONECT      CK'    4 CJ'  NL' H203 H204
CONECT      NL'    3 CK'  CM'  CQ'
CONECT      CM'    4 NL'  CN' H223 H224
CONECT      CN'    4 CM'  CO' H233 H234
CONECT      CO'    4 CN'  CP'  CR' H24'
CONECT      CP'    4 CO'  CQ' H253 H254
CONECT      CQ'    4 NL'  CP' H263 H264
CONECT      CR'    4 C28  CO' H273 H274
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 N7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H11'    1 CB'
CONECT     H193    1 CJ'
CONECT     H194    1 CJ'
CONECT     H184    1 CI'
CONECT     H185    1 CI'
CONECT     H186    1 CI'
CONECT     H203    1 CK'
CONECT     H204    1 CK'
CONECT     H223    1 CM'
CONECT     H224    1 CM'
CONECT     H233    1 CN'
CONECT     H234    1 CN'
CONECT     H24'    1 CO'
CONECT     H253    1 CP'
CONECT     H254    1 CP'
CONECT     H263    1 CQ'
CONECT     H264    1 CQ'
CONECT     H273    1 CR'
CONECT     H274    1 CR'
END   
HET    232            113
HETSYN     232 BIS INTERCALATOR D232
HETNAM     232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E
HETNAM   2 232 THYL]-PIPERIDIN-4-YL]-PROPANE
FORMUL      232    C49 H56 N6 O2 2+

RESIDUE   233     50
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H9   H10
CONECT      O2     2 C2   H6
CONECT      O3     2 C3   H7
CONECT      O4     2 C4   H8
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      N1     3 C1   C7   H12
CONECT      O7     1 C7
CONECT      C7     3 N1   O7   C8
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  N13  H21  H22
CONECT      N13    3 C12  C14  H23
CONECT      C14    3 N13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H6     1 O2
CONECT      H7     1 O3
CONECT      H8     1 O4
CONECT      H11    1 O6
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 N13
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
END   
HET    233             50
HETSYN     233 BMSC-0013
HETNAM     233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2
HETNAM   2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
FORMUL      233    C14 H26 N2 O8

RESIDUE   234     46
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O12  C15
CONECT      O12    2 C7   N13
CONECT      N13    2 O12  C14
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C7   C14  H15
CONECT      C16    3 C14  O1   O2
CONECT      O1     2 C16  HO1
CONECT      O2     1 C16
CONECT      C8     3 C4   C41  H8
CONECT      C32    3 C33  C37  O3
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O4
CONECT      O11    1 C38
CONECT      O4     2 C38  C39
CONECT      C39    4 O4  H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O3     2 C32  C40
CONECT      C40    4 O3   C41 H401 H402
CONECT      C41    3 C8   C40  H41
CONECT      F1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
END   
HET    234             46
HETSYN     234 COMPOUND 9
HETNAM     234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-
HETNAM   2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID
FORMUL      234    C21 H16 F1 N1 O7

RESIDUE   235     57
CONECT      C35    3 C36  C34  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C34  H39
CONECT      C34    3 C35  C39  S32
CONECT      S32    4 C34  O33  O32  N31
CONECT      O33    1 S32
CONECT      O32    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    235             57
HETNAM     235 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-ME
HETNAM   2 235 THYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANO
HETNAM   3 235 IC ACID
FORMUL      235    C20 H27 N2 O6 P1 S1

RESIDUE   237     62
CONECT      N1     3 C1   C23  HN1
CONECT      N3     3 C2   C12  HN3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C8     4 C9   C11  O3   H8
CONECT      C10    4 C1   C9   N2   H10
CONECT      C13    3 C26  C14  C18
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 S1  H201 H202 H203
CONECT      C22    3 C23  C27  H22
CONECT      C24    3 C23  C25  F1
CONECT      C26    3 C13  C25  C27
CONECT      C1     3 N1   C10  O1
CONECT      O1     1 C1
CONECT      C2     3 N3   C7   C3
CONECT      C3     3 C4   C2   H3
CONECT      C9     4 C8   C10  H91  H92
CONECT      N2     3 C10  C11  C12
CONECT      C11    4 C8   N2  H111 H112
CONECT      C12    3 N3   N2   O2
CONECT      O2     1 C12
CONECT      CL1    1 C5
CONECT      O3     2 C8   C19
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C13  C17  S1
CONECT      S1     4 C20  C18  O4   O5
CONECT      C19    4 O3  H191 H192 H193
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C23    3 N1   C22  C24
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C22  C26  H27
CONECT      F1     1 C24
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    237             62
HETNAM     237 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYL
HETNAM   2 237 SULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARB
HETNAM   3 237 OXAMIDE
FORMUL      237    C26 H25 Cl1 F1 N3 O5 S1

RESIDUE   238     43
CONECT      F1     1 C19
CONECT      C19    3 F1   C22  C17
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C20  C17  H18
CONECT      C17    3 C19  C18  C16
CONECT      C16    3 C17  C12  C13
CONECT      C12    3 C16  C8   H12
CONECT      C13    3 C16  C9   H13
CONECT      C9     3 C13  C23  H9
CONECT      C23    3 C9   C8   C3
CONECT      C8     3 C12  C23  H8
CONECT      C3     3 C23  N1   C2
CONECT      N1     2 C3   C7
CONECT      C7     3 N1   C11  C6
CONECT      C11    3 C7   C15  H11
CONECT      C15    3 C11  C14  H15
CONECT      C14    3 C15  CL1  C10
CONECT      CL1    1 C14
CONECT      C10    3 C14  C6   H10
CONECT      C6     3 C7   C10  C4
CONECT      C4     3 C6   C5   C2
CONECT      C5     3 C4   O2   O1
CONECT      O2     1 C5
CONECT      O1     2 C5   HO1
CONECT      C2     3 C3   C4   C1
CONECT      C1     4 C2  H11A H12A H13A
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
END   
HET    238             43
HETNAM     238 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4
HETNAM   2 238 -CARBOXYLIC ACID
FORMUL      238    C23 H15 Cl1 F1 N1 O2

RESIDUE   239     42
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C3   H13
CONECT      C3     3 C13  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C23
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C10
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C23    3 C6   O35  N24
CONECT      O35    1 C23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  C37
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C37    4 C28  N38 H371 H372
CONECT      N38    3 C37 H381 H382
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H24    1 N24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    239             42
HETSYN     239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB
HETSYN   2 239 OXAMIDINE
HETNAM     239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-
HETNAM   2 239 NAPHTHAMIDE
FORMUL      239    C19 H18 N4 O1

RESIDUE   23A     16
CONECT      C7     3 O8   C1   H7
CONECT      O8     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C5   C3   H4
CONECT      O3     2 C3   HO3
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
END   
HET    23A             16
HETNAM     23A 2,3-DIHYDROXYBENZALDEHYDE
FORMUL      23A    C7 H6 O3

RESIDUE   23B     19
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O3   C5
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   O4   H3
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
END   
HET    23B             19
HETNAM     23B (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid
FORMUL      23B    C5 H10 O4

RESIDUE   23C     44
CONECT      CD2    3 CAN  CAX  CG
CONECT      CAN    3 CD2  CAH  HAN
CONECT      CAH    3 CAN  CAG  HAH
CONECT      CAG    3 CAH  CAL  HAG
CONECT      CAL    3 CAG  CAX  HAL
CONECT      CAX    3 CD2  CAL  CAM
CONECT      CAM    3 CAX  CAI  HAM
CONECT      CAI    3 CAM  CD1  HAI
CONECT      CD1    3 CAI  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H14
CONECT      O      1 C
CONECT      N      3 CA   CAW  CAV
CONECT      CAW    3 N    OAD  CBA
CONECT      OAD    1 CAW
CONECT      CBA    3 CAW  CAP  CAZ
CONECT      CAP    3 CBA  CAT  HAP
CONECT      CAT    3 CAP  CAR  CAK
CONECT      CAR    3 CAT  OAE  OAA
CONECT      OAE    1 CAR
CONECT      OAA    2 CAR  H15
CONECT      CAK    3 CAT  CAO  HAK
CONECT      CAO    3 CAK  CAZ  HAO
CONECT      CAZ    3 CBA  CAO  CAV
CONECT      CAV    3 N    CAZ  OAC
CONECT      OAC    1 CAV
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HD1    1 CD1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      H14    1 OXT
CONECT      H15    1 OAA
END   
HET    23C             44
HETNAM     23C 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3
HETNAM   2 23C -dihydro-1H-isoindole-5-carboxylic acid
FORMUL      23C    C22 H15 N1 O6

RESIDUE   23D     51
CONECT      CAS    3 CAQ  CAM  HAS
CONECT      CAQ    3 CAS  CL1  CAP
CONECT      CL1    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAS  CAN  N6
CONECT      N6     3 CAM  C6   HN6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   CAZ  C4
CONECT      CAZ    4 N9   CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAG  HN2
CONECT      CAG    4 N2   CAF  CAA  HAG
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAA HAC1 HAC2
CONECT      CAA    4 CAG  CAC  NAB  HAA
CONECT      NAB    3 CAA HAB1 HAB2
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HN2    1 N2
CONECT      HAG    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAA    1 CAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    23D             51
HETNAM     23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET
HETNAM   2 23D HYL-9H-PURINE-2,6-DIAMINE
FORMUL      23D    C19 H24 Cl1 N7

RESIDUE   23E     85
CONECT      N1     3 C2   C21  HN1
CONECT      C2     4 N1   C3   C16  C17
CONECT      C3     3 C2   N4   O6
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C7   C11
CONECT      O6     1 C3
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O15  O20
CONECT      O15    1 C14
CONECT      C16    4 C2   C18  H16 H16A
CONECT      C17    4 C2   C19  H17 H17A
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C17  C18  H19 H19A
CONECT      O20    2 C14 HO20
CONECT      C21    3 N1   C22  O38
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C28  H24
CONECT      C25    3 C22  C27  H25
CONECT      N26    3 C27  C30  C44
CONECT      C27    3 C25  N26  C28
CONECT      C28    3 C24  C27  C29
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N26  C29  C32
CONECT      C31    4 C29  C33  C37  H31
CONECT      C32    3 C30  C39  C43
CONECT      C33    4 C31  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C31  C36  H37 H37A
CONECT      O38    1 C21
CONECT      C39    3 C32  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C32  C42  N45
CONECT      C44    4 N26  C46  H44 H44A
CONECT      N45    3 C43  C46 HN45
CONECT      C46    3 C44  N45  O47
CONECT      O47    1 C46
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     HN45    1 N45
END   
HET    23E             85
HETNAM     23E (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-in
HETNAM   2 23E dolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cycl
HETNAM   3 23E opentyl)carbonyl]amino}phenyl)prop-2-enoic acid
FORMUL      23E    C38 H38 N4 O5

RESIDUE   23F     21
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 OXT
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    23F             21
HETSYN     23F DEHYDROPHENYLALANINE
HETNAM     23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID
FORMUL      23F    C9 H9 N1 O2

RESIDUE   23G     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PC     4 O2'  O3'  OC1  OC2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OC1    2 PC   H11
CONECT      OC2    1 PC
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT      H11    1 OC1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    23G             40
HETNAM     23G GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      23G    C10 H13 N5 O10 P2

RESIDUE   23H     71
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C4
CONECT      N1     3 C1   C2   C11
CONECT      C2     4 N1   C3   C19  H1
CONECT      C3     3 C2   O2   N2
CONECT      O2     1 C3
CONECT      N2     3 C3   C24  H2
CONECT      C24    4 N2   C25  C27  C26
CONECT      C25    4 C24  H3   H4   H5
CONECT      C27    4 C24  C28  H6   H7
CONECT      C28    4 C27  H8   H9   H10
CONECT      C26    4 C24  H11  H12  H13
CONECT      C19    3 C2   C20  N7
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  N7   H16
CONECT      N7     3 C19  C22  C23
CONECT      C23    4 N7   H17  H18  H19
CONECT      C11    3 N1   C12  C16
CONECT      C12    3 C11  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      C16    3 C11  C15  H22
CONECT      C15    3 C16  C14  H23
CONECT      C14    3 C13  C15  N6
CONECT      N6     3 C14  C17  H24
CONECT      C17    3 N6   C18  O3
CONECT      C18    4 C17  H25  H26  H27
CONECT      O3     1 C17
CONECT      C4     4 C1   N3   H28  H29
CONECT      N3     3 C4   N4   C5
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   C10
CONECT      C10    3 N5   C5   C9
CONECT      C5     3 N3   C10  C6
CONECT      C9     3 C10  C8   H30
CONECT      C8     3 C9   C7   H31
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C5   C7   H33
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 N6
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C9
CONECT      H31    1 C8
CONECT      H32    1 C7
CONECT      H33    1 C6
END   
HET    23H             71
HETNAM     23H N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(
HETNAM   2 23H 1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol
HETNAM   3 23H -2-yl)-2-oxoethyl]acetamide
FORMUL      23H    C28 H33 N7 O3

RESIDUE   23I    104
CONECT      O4     1 C45
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C20    4 S2  H201 H202 H203
CONECT      C21    3 N21  O21  C23
CONECT      C22    3 C27  O22  N3
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C22  C26  C28
CONECT      C30    3 C38  O32  N4
CONECT      C31    4 C32  C33  N3   H31
CONECT      C32    4 C31  C37  O31  H32
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C17    4 C16  C18  N21  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N21    3 C21  C17 HN21
CONECT      O21    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C25    3 C24  C26  N22
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C23  H28
CONECT      N22    3 C25  C29  S2
CONECT      C29    4 N22 H291 H292 H293
CONECT      S2     4 C20  N22  O23  O24
CONECT      O23    1 S2
CONECT      O24    1 S2
CONECT      O22    1 C22
CONECT      N3     3 C22  C31  HN3
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C32  C38 H371 H372
CONECT      C38    4 C30  C37  C39  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      O31    2 C32 HO31
CONECT      O32    1 C30
CONECT      N4     3 C30  C41  HN4
CONECT      C41    4 N4   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 O4   C41  N5
CONECT      N5     3 C45  C51  HN5
CONECT      C51    4 N5   C53  C52  H51
CONECT      C53    4 C51 H531 H532 H533
CONECT      C52    4 C51 H521 H522 H523
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN21    1 N21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN3    1 N3
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     HO31    1 O31
CONECT      HN4    1 N4
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HN5    1 N5
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    23I            104
HETNAM     23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROP
HETNAM   2 23I YLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOP
HETNAM   3 23I ENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENY
HETNAM   4 23I LETHYL]ISOPHTHALAMIDE
FORMUL      23I    C36 H55 N5 O7 S1

RESIDUE   23J     18
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  S12
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  O10  O11
CONECT      O10    2 C09  H5
CONECT      O11    1 C09
CONECT      S12    2 C04  H6
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 O10
CONECT      H6     1 S12
END   
HET    23J             18
HETNAM     23J oxo(2-sulfanylphenyl)acetic acid
FORMUL      23J    C8 H6 O3 S1

RESIDUE   23K     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C1   C5   H3
CONECT      F7     1 C2
CONECT      C8     4 C4   C15  H4   H5
CONECT      S9     4 C5   N10  O11  O12
CONECT      N10    3 S9   C13  C14
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    4 N10  C17  H6   H7
CONECT      C14    4 N10  C15  H8   H9
CONECT      C15    4 C8   C14  C16  H10
CONECT      C16    4 C15  C34  C35  H11
CONECT      C17    4 C13  C18  O19  H12
CONECT      C18    4 C17  N20  C21  H13
CONECT      O19    2 C17  H14
CONECT      N20    3 C18  C28  H15
CONECT      C21    4 C18  C22  H16  H17
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C22  C26  H22
CONECT      C28    3 N20  N29  O30
CONECT      N29    3 C28  C31  H23
CONECT      O30    1 C28
CONECT      C31    4 N29  C32  C33  C36
CONECT      C32    4 C31  H24  H25  H26
CONECT      C33    4 C31  H27  H28  H29
CONECT      C34    4 C16  H30  H31  H32
CONECT      C35    4 C16  H33  H34  H35
CONECT      C36    4 C31  H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 O19
CONECT      H15    1 N20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 N29
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 C36
END   
HET    23K             74
HETNAM     23K 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-
HETNAM   2 23K (propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-
HETNAM   3 23K 3-hydroxy-1-phenylbutan-2-yl}urea
FORMUL      23K    C27 H38 F1 N3 O4 S1

RESIDUE   23L     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C1   C5   H3
CONECT      F7     1 C2
CONECT      C8     4 C4   C15  H4   H5
CONECT      S9     4 C5   N10  O11  O12
CONECT      N10    3 S9   C13  C14
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    4 N10  C17  H6   H7
CONECT      C14    4 N10  C15  H8   H9
CONECT      C15    4 C8   C14  C16  H10
CONECT      C16    4 C15  C36  C37  H11
CONECT      C17    4 C13  C18  O19  H12
CONECT      C18    4 C17  N20  C21  H13
CONECT      O19    2 C17  H14
CONECT      N20    3 C18  C28  H15
CONECT      C21    4 C18  C22  H16  H17
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C22  C26  H22
CONECT      C28    3 N20  O29  O30
CONECT      O29    2 C28  C31
CONECT      O30    1 C28
CONECT      C31    4 O29  C32  C35  H23
CONECT      C32    4 C31  O33  H24  H25
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35  H26  H27
CONECT      C35    4 C31  C34  H28  H29
CONECT      C36    4 C16  H30  H31  H32
CONECT      C37    4 C16  H33  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 O19
CONECT      H15    1 N20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C37
CONECT      H34    1 C37
CONECT      H35    1 C37
END   
HET    23L             72
HETNAM     23L (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1
HETNAM   2 23L -dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin
HETNAM   3 23L -2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
FORMUL      23L    C27 H35 F1 N2 O6 S1

RESIDUE   23M     34
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C1   C15  H16
CONECT      C17    3 C15  N18  N19
CONECT      N18    2 C17 HN18
CONECT      N19    3 C17 H191 H192
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    23M             34
HETNAM     23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      23M    C16 H15 N3

RESIDUE   23N     26
CONECT      CAH    3 CAF  CAM  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAM    3 CAH  CAI  CAJ
CONECT      CAJ    4 CAM  CAN HAJ1 HAJ2
CONECT      CAN    4 CAJ  CAL  CAK  HAN
CONECT      CAL    3 CAN  OAD  OAA
CONECT      OAD    1 CAL
CONECT      OAA    2 CAL HOAA
CONECT      CAK    4 CAN  NAO HAK1 HAK2
CONECT      NAO    3 CAK  OAC  OAB
CONECT      OAC    1 NAO
CONECT      OAB    1 NAO
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAN    1 CAN
CONECT     HOAA    1 OAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
END   
HET    23N             26
HETNAM     23N (2R)-2-benzyl-3-nitropropanoic acid
FORMUL      23N    C10 H11 N1 O4

RESIDUE   23P     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   NG   H5   H6
CONECT      NG     3 CB   CD   H7
CONECT      CD     3 NG   CE   OE
CONECT      CE     4 CD   CZ   H8   H9
CONECT      CZ     4 CE   H10  H11  H12
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      OE     1 CD
CONECT      O1     2 C    H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 NG
CONECT      H8     1 CE
CONECT      H9     1 CE
CONECT      H10    1 CZ
CONECT      H11    1 CZ
CONECT      H12    1 CZ
CONECT      H13    1 O1
END   
HET    23P             23
HETNAM     23P 3-(propanoylamino)-L-alanine
FORMUL      23P    C6 H12 N2 O3

RESIDUE   23Q     54
CONECT      N1     3 C6   C2   C14
CONECT      C4     4 C6   C8   C10  H4
CONECT      C5     4 C8   C2   H5   H5A
CONECT      C6     4 N1   C4   H6   H6A
CONECT      C7     3 C3   C16  C12
CONECT      C8     4 C4   C5   N17  H8
CONECT      C10    3 C4   C15  C22
CONECT      C13    3 C12  O20  C11
CONECT      C15    3 C10  C18  H15
CONECT      C22    3 C10  C23  H22
CONECT      C24    4 F21  C18  H24 H24A
CONECT      C26    4 O20  H26 H26A H26B
CONECT      F21    1 C24
CONECT      C18    3 C15  C24  C25
CONECT      C25    3 C18  C23  H25
CONECT      C23    3 C22  C25  H23
CONECT      N17    3 C8  HN17 HN1A
CONECT      C2     4 N1   C5   C3   H2
CONECT      C3     3 C7   C2   C9
CONECT      C9     3 C3   C11  H9
CONECT      C16    4 C7   C14  H16 H16A
CONECT      C14    4 N1   C16  H14 H14A
CONECT      C12    3 C7   C13  H12
CONECT      O20    2 C13  C26
CONECT      C11    3 C13  C9   O19
CONECT      O19    2 C11  C27
CONECT      C27    4 O19  H27 H27A H27B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    23Q             54
HETNAM     23Q (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-
HETNAM   2 23Q 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-a
HETNAM   3 23Q mine
FORMUL      23Q    C22 H27 F1 N2 O2

RESIDUE   23R     79
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   C29  C1   H2
CONECT      C29    4 C2   H29 H29A H29B
CONECT      C1     4 C2   O1   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C10    3 C1   C19  C5
CONECT      C19    3 C10  H19 H19A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C22  C21  O20
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      O20    2 C20  C24
CONECT      C24    4 O20  C23  H24 H24A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 C25  C28  C27  O26
CONECT      C28    4 C26  H28 H28A H28B
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O26    2 C26 HO26
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HO26    1 O26
END   
HET    23R             79
HETNAM     23R (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-met
HETNAM   2 23R hylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-t
HETNAM   3 23R riene-1,3-diol
FORMUL      23R    C29 H46 O4

RESIDUE   23S     24
CONECT      CD2    3 CE2  CG   CZ3
CONECT      CE2    3 CD2  NE1  SEL
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      SEL    2 CE2  CZ2
CONECT      CZ2    3 SEL  CZ3  HZ2
CONECT      CZ3    3 CD2  CZ2  HZ3
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    23S             24
HETNAM     23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI
HETNAM   2 23S C ACID
FORMUL      23S    C9 H10 N2 O2 Se1

RESIDUE   23T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HO3G
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HO2B    1 O2B
xxCONECT     HO1G    1 O1G
xxCONECT     HO3G    1 O3G
END   
HET    23T             45
HETNAM     23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      23T    C10 H17 N2 O13 P3

RESIDUE   23U     61
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C23  C27
CONECT      C8     4 C1   C7   C9   H8
CONECT      C9     4 C8   N2   C10  H9
CONECT      N2     3 C9   HN2 HN2A
CONECT      C10    3 C9   O32  N1
CONECT      O32    1 C10
CONECT      N1     3 C10  C11  C14
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  N23  O22
CONECT      N23    3 C15  C16 HN23
CONECT      C16    4 N23  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C17  C21  H22
CONECT      CL1    1 C21
CONECT      O22    1 C15
CONECT      C23    3 C7   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C7   C26  H27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     HN23    1 N23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    23U             61
HETNAM     23U beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolina
HETNAM   2 23U mide
FORMUL      23U    C27 H28 Cl1 N3 O2

RESIDUE   23V     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      CL1    1 C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O3   H3
CONECT      N3     2 N2   C8
CONECT      O6     2 C6   HO6
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 O6   C5   H61  H62
CONECT      O3     2 C3   HO3
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL1  C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    23V             42
HETSYN     23V 3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi
HETSYN   2 23V carbazone; N-({(2E)-2-[(3-chlorophenyl)methylidene]hydr
HETSYN   3 23V azino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[
HETSYN   4 23V (3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-
HETSYN   5 23V glucosylamine; N-({(2E)-2-[(3-chlorophenyl)methylidene]
HETSYN   6 23V hydrazino}carbonothioyl)-glucosylamine
HETNAM     23V N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbo
HETNAM   2 23V nothioyl)-beta-D-glucopyranosylamine
FORMUL      23V    C14 H18 Cl1 N3 O5 S1

RESIDUE   23W     16
CONECT      CAB    4 OAF  H1   H2   H3
CONECT      OAF    2 CAB  CAH
CONECT      CAH    3 OAF  OAC  CAG
CONECT      OAC    1 CAH
CONECT      CAG    3 CAH  CAA  CAE
CONECT      CAA    3 CAG  H4   H5
CONECT      CAE    4 CAG  OAD  H6   H7
CONECT      OAD    2 CAE  H8
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 OAD
END   
HET    23W             16
HETSYN     23W methyl 2-(hydroxymethyl)acrylate
HETNAM     23W methyl 2-(hydroxymethyl)prop-2-enoate
FORMUL      23W    C5 H8 O3

RESIDUE   23X     83
CONECT      C27    3 O27  C28  N27
CONECT      O27    1 C27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N27    3 C27  C22 HN27
CONECT      C22    4 N27  C21  C23  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    23X             83
HETNAM     23X N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony
HETNAM   2 23X l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-
HETNAM   3 23X yl]-L-isoleucinamide
FORMUL      23X    C30 H42 N4 O5 S2

RESIDUE   23Y     77
CONECT      CG1    3 CG9  OG2  CG5
CONECT      CG9    3 CG1  CG8 HCG9
CONECT      CG8    3 CG9  CG7  OF1
CONECT      OG2    2 CG1  CG3
CONECT      CG3    4 OG2  CG4  CB6 HCG3
CONECT      CG5    3 CG1  CG6  CG4
CONECT      CG6    3 CG5  CG7  CD1
CONECT      CG7    3 CG8  CG6 HCG7
CONECT      CG4    4 CG3  CG5  CC6 HCG4
CONECT      CB1    3 CB2  CB6 HCB1
CONECT      CB2    3 CB1  CB3 HCB2
CONECT      CB3    3 CB2  OB3  CB4
CONECT      OB3    2 CB3 HOB3
CONECT      CB4    3 CB3  CB5 HCB4
CONECT      CB5    3 CB4  CB6 HCB5
CONECT      CB6    3 CG3  CB1  CB5
CONECT      CC1    3 CC2  CC6 HCC1
CONECT      CC2    3 CC1  OC2  CC3
CONECT      OC2    2 CC2 HOC2
CONECT      CC3    3 CC2  CC4 HCC3
CONECT      CC4    3 CC3  OC4  CC5
CONECT      OC4    2 CC4 HOC4
CONECT      CC5    3 CC4  CC6 HCC5
CONECT      CC6    3 CG4  CC1  CC5
CONECT      CD1    3 CG6  CD2 HCD1
CONECT      CD2    3 CD1  CE5 HCD2
CONECT      CE1    3 CE2  CE6 HCE1
CONECT      CE2    3 CE1  OE2  CE3
CONECT      OE2    2 CE2 HOE2
CONECT      CE3    3 CE2  CE4 HCE3
CONECT      CE4    3 CE3  CE5 HCE4
CONECT      CE5    3 CD2  CE4  CE6
CONECT      CE6    3 CE1  CE5 HCE6
CONECT      CF5    4 OF   CF4  CF6 HCF5
CONECT      OF     2 CF5  CF1
CONECT      CF1    4 OF   OF1  CF2 HCF1
CONECT      OF1    2 CG8  CF1
CONECT      CF2    4 CF1  OF2  CF3 HCF2
CONECT      OF2    2 CF2 HOF2
CONECT      CF3    4 CF2  OF3  CF4 HCF3
CONECT      OF3    2 CF3 HOF3
CONECT      CF4    4 CF5  CF3  OF4 HCF4
CONECT      OF4    2 CF4 HOF4
CONECT      CF6    4 CF5  OF6 HF61 HF62
CONECT      OF6    2 CF6 HCF6
CONECT     HCG9    1 CG9
CONECT     HCG3    1 CG3
CONECT     HCG7    1 CG7
CONECT     HCG4    1 CG4
CONECT     HCB1    1 CB1
CONECT     HCB2    1 CB2
CONECT     HOB3    1 OB3
CONECT     HCB4    1 CB4
CONECT     HCB5    1 CB5
CONECT     HCC1    1 CC1
CONECT     HOC2    1 OC2
CONECT     HCC3    1 CC3
CONECT     HOC4    1 OC4
CONECT     HCC5    1 CC5
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HOE2    1 OE2
CONECT     HCE3    1 CE3
CONECT     HCE4    1 CE4
CONECT     HCE6    1 CE6
CONECT     HCF5    1 CF5
CONECT     HCF1    1 CF1
CONECT     HCF2    1 CF2
CONECT     HOF2    1 OF2
CONECT     HCF3    1 CF3
CONECT     HOF3    1 OF3
CONECT     HCF4    1 CF4
CONECT     HOF4    1 OF4
CONECT     HF61    1 CF6
CONECT     HF62    1 CF6
CONECT     HCF6    1 OF6
END   
HET    23Y             77
HETSYN     23Y POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE
HETNAM     23Y (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[
HETNAM   2 23Y (E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofura
HETNAM   3 23Y n-6-yl beta-D-glucopyranoside
FORMUL      23Y    C34 H32 O11

RESIDUE   23Z     85
CONECT      C1     3 O2   N3   C43
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C8
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   N11
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 N3   C7   H8   H8A
CONECT      C9     3 C7   N10  C23
CONECT      N10    2 C9   N11
CONECT      N11    3 C6   N10  C12
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13 HO14
CONECT      C15    4 C13  N16  H15 H15A
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  C22  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N16  C20  H21 H21A
CONECT      C22    4 C19  O42  C44  C45
CONECT      C23    3 C9   C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C38
CONECT      C27    3 C26  C28  S29
CONECT      C28    3 C23  C27  H28
CONECT      S29    2 C27  C30
CONECT      C30    4 S29  C31  H30 H30A
CONECT      C31    3 C30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  C37
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 N33  C36  H37
CONECT      C38    4 C26  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      O42    2 C22 HO42
CONECT      C43    4 C1   H43 H43A H43B
CONECT      C44    4 C22  H44 H44A H44B
CONECT      C45    4 C22  H45 H45A H45B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    23Z             85
HETSYN     23Z Thioether Acetamide P3 inhibitor
HETNAM     23Z (2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]s
HETNAM   2 23Z ulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-
HETNAM   3 23Z 1H-pyrazo lo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-meth
HETNAM   4 23Z ylethyl)piperidin-1-yl]propan-2-ol
FORMUL      23Z    C32 H40 F3 N5 O4 S1

RESIDUE   240     62
CONECT      OAD    2 CAY HOAD
CONECT      CAY    3 OAD  OAF  CBJ
CONECT      OAF    1 CAY
CONECT      CBJ    4 CAY  CAC  OAW  HBJ
CONECT      CAC    4 CBJ HAC1 HAC2 HAC3
CONECT      OAW    2 CBJ  CBF
CONECT      CBF    3 OAW  CAO  CBE
CONECT      CAO    3 CBF  CAK  HAO
CONECT      CAK    3 CAO  CAJ  HAK
CONECT      CAJ    3 CAK  CAN  HAJ
CONECT      CAN    3 CAJ  CBE  HAN
CONECT      CBE    3 CBF  CAN  CAU
CONECT      CAU    4 CBE  CBG HAU1 HAU2
CONECT      CBG    3 CAU  CBA  CBH
CONECT      CBA    3 CBG  CAB  NBK
CONECT      CAB    4 CBA HAB1 HAB2 HAB3
CONECT      CBH    3 CBG  CAT  CBI
CONECT      CAT    3 CBH  CBC  HAT
CONECT      CBC    3 CAT  OAX  CAR
CONECT      OAX    2 CBC  CBL
CONECT      CBL    4 OAX  FAG  FAI  FAH
CONECT      FAG    1 CBL
CONECT      FAI    1 CBL
CONECT      FAH    1 CBL
CONECT      CAR    3 CBC  CAS  HAR
CONECT      CAS    3 CAR  CBI  HAS
CONECT      CBI    3 CBH  CAS  NBK
CONECT      NBK    3 CBA  CBI  CAZ
CONECT      CAZ    3 NBK  OAE  CBD
CONECT      OAE    1 CAZ
CONECT      CBD    3 CAZ  CAQ  CAP
CONECT      CAQ    3 CBD  CAM  HAQ
CONECT      CAM    3 CAQ  CBB  HAM
CONECT      CAP    3 CBD  CAL  HAP
CONECT      CAL    3 CAP  CBB  HAL
CONECT      CBB    3 CAM  CAL  OAV
CONECT      OAV    2 CBB  CAA
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT     HOAD    1 OAD
CONECT      HBJ    1 CBJ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    240             62
HETSYN     240 MRL20
HETNAM     240 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM
HETNAM   2 240 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID
FORMUL      240    C28 H24 F3 N1 O6

RESIDUE   241     62
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      OAV    2 CAA  CBC
CONECT      CBC    3 OAV  CAM  CAN
CONECT      CAM    3 CBC  CAO  HAM
CONECT      CAO    3 CAM  CBF  HAO
CONECT      CAN    3 CBC  CAP  HAN
CONECT      CAP    3 CAN  CBF  HAP
CONECT      CBF    3 CAO  CAP  CAZ
CONECT      CAZ    3 CBF  OAE  NBK
CONECT      OAE    1 CAZ
CONECT      NBK    3 CAZ  CBB  CBI
CONECT      CBB    3 NBK  CAB  CBG
CONECT      CAB    4 CBB HAB1 HAB2 HAB3
CONECT      CBI    3 NBK  CAR  CBH
CONECT      CAR    3 CBI  CAQ  HAR
CONECT      CAQ    3 CAR  CBE  HAQ
CONECT      CBE    3 CAQ  OAX  CAT
CONECT      OAX    2 CBE  CBL
CONECT      CBL    4 OAX  FAI  FAG  FAH
CONECT      FAI    1 CBL
CONECT      FAG    1 CBL
CONECT      FAH    1 CBL
CONECT      CAT    3 CBE  CBH  HAT
CONECT      CBH    3 CBI  CAT  CBG
CONECT      CBG    3 CBB  CBH  CAU
CONECT      CAU    4 CBG  CBA HAU1 HAU2
CONECT      CBA    3 CAU  CAS  CAK
CONECT      CAS    3 CBA  CBD  HAS
CONECT      CAK    3 CBA  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CBD  HAL
CONECT      CBD    3 CAS  CAL  OAW
CONECT      OAW    2 CBD  CBJ
CONECT      CBJ    4 OAW  CAC  CAY  HBJ
CONECT      CAC    4 CBJ HAC1 HAC2 HAC3
CONECT      CAY    3 CBJ  OAD  OAF
CONECT      OAD    2 CAY HOAD
CONECT      OAF    1 CAY
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAS    1 CAS
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HBJ    1 CBJ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HOAD    1 OAD
END   
HET    241             62
HETSYN     241 MRL24
HETNAM     241 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM
HETNAM   2 241 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID
FORMUL      241    C28 H24 F3 N1 O6

RESIDUE   242     48
CONECT      C4     3 C2   N3   H4
CONECT      C2     3 C4   C3   C8
CONECT      C3     3 C2   N2   C11
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N3   N15
CONECT      N3     2 C4   C1
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C3   C10  H11
CONECT      N15    3 C1  H151 H152
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C29
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C25
CONECT      C25    4 C21 H251 H252 H253
CONECT      C29    3 C18  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32 HN31
CONECT      C32    3 N31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C5
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C5     4 C34  F3   F1   F2
CONECT      F3     1 C5
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    242             48
HETSYN     242 AMINOQUINAZOLINE 1
HETNAM     242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH
HETNAM   2 242 YL)PHENYL]BENZAMIDE
FORMUL      242    C23 H17 F3 N4 O1

RESIDUE   243     53
CONECT      OAS    2 CAA HOAS
CONECT      CAA    3 OAS  OAT  CAB
CONECT      OAT    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    4 CAL  OAU  CAN  HAM
CONECT      OAU    2 CAM HOAU
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT     HOAS    1 OAS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HOAU    1 OAU
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
END   
HET    243             53
HETNAM     243 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
FORMUL      243    C18 H32 O3

RESIDUE   244     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O12
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   C11  C18
CONECT      C11    3 C4   C10  H11
CONECT      O12    2 C6   H12
CONECT      C13    4 C2   C14 H131 H132
CONECT      C14    2 C13  N17
CONECT      N17    1 C14
CONECT      C18    3 C10  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O28
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O28    2 C21  H28
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 O28
END   
HET    244             31
HETNAM     244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON
HETNAM   2 244 ITRILE
FORMUL      244    C16 H11 N1 O3

RESIDUE   245     27
CONECT      CL7    1 C7
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 CL7  N6   C8
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    245             27
HETNAM     245 1-(2-chloropyridin-4-yl)-3-phenylurea
FORMUL      245    C12 H10 Cl1 N3 O1

RESIDUE   246     30
CONECT      CL5    1 C5
CONECT      C1     3 O1   N2   N3
CONECT      O1     1 C1
CONECT      N2     3 C1   C9   HN2
CONECT      C3     3 N3   C4   C8
CONECT      N3     3 C1   C3   HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CL5  C4   N6
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    246             30
HETNAM     246 1-benzyl-3-(2-chloropyridin-4-yl)urea
FORMUL      246    C13 H12 Cl1 N3 O1

RESIDUE   247     24
CONECT      CAB    3 CAD  CAA  HAB
CONECT      CAD    3 CAB  CAE  HAD
CONECT      CAE    3 CAD  OAK  CAF
CONECT      OAK    2 CAE HOAK
CONECT      CAF    3 CAE  CAC  HAF
CONECT      CAC    3 CAF  CAA  HAC
CONECT      CAA    3 CAB  CAC  CAG
CONECT      CAG    4 CAA  NAJ  CAH  HAG
CONECT      NAJ    3 CAG HAJ1 HAJ2
CONECT      CAH    4 CAG  CAI  F1   F2
CONECT      CAI    3 CAH  OAM  OAL
CONECT      OAM    1 CAI
CONECT      OAL    2 CAI HOAL
CONECT      F1     1 CAH
CONECT      F2     1 CAH
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT     HOAK    1 OAK
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT     HAJ1    1 NAJ
CONECT     HAJ2    1 NAJ
CONECT     HOAL    1 OAL
END   
HET    247             24
HETNAM     247 (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic 
HETNAM   2 247 acid
FORMUL      247    C9 H9 F2 N1 O3

RESIDUE   24A     61
CONECT      C0A    4 C1A H0A1 H0A2 H0A3
CONECT      C1A    4 C0A  N9A H1A1 H1A2
CONECT      N9A    3 C1A  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  CS4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A  CR1  H6A
CONECT      CR1    3 N6A  CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  PA
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      PA     4 CR4  OA1  OA2  CAB
CONECT      OA1    2 PA   HA1
CONECT      OA2    1 PA
CONECT      CAB    4 PA   PB  HAB1 HAB2
CONECT      PB     4 CAB  OB1  OB2  OB3
CONECT      OB1    2 PB   HB1
CONECT      OB2    2 PB   HB2
CONECT      OB3    1 PB
CONECT      NS1    3 CS1 HS11 HS12
CONECT      CS1    4 NS1  CS2  CS6  HS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    4 C2A  CS3  CS5  HS4
CONECT      CS5    4 CS4  CS6 HS51 HS52
CONECT      CS6    4 CS1  CS5 HS61 HS62
CONECT     H0A1    1 C0A
CONECT     H0A2    1 C0A
CONECT     H0A3    1 C0A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
xxCONECT      HA1    1 OA1
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
xxCONECT      HB1    1 OB1
xxCONECT      HB2    1 OB2
CONECT     HS11    1 NS1
CONECT     HS12    1 NS1
CONECT      HS1    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT      HS4    1 CS4
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
CONECT     HS61    1 CS6
CONECT     HS62    1 CS6
END   
HET    24A             61
HETNAM     24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN
HETNAM   2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
FORMUL      24A    C20 H28 N6 O5 P2

RESIDUE   24B     16
CONECT      F2     1 C2
CONECT      F4     1 C4
CONECT      O1     2 C7   HO1
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 F2   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 F4   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O1   C1   H71  H72
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    24B             16
HETSYN     24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY
HETSYN   2 24B L)BENZENE
HETNAM     24B (2,4-DIFLUOROPHENYL)METHANOL
FORMUL      24B    C7 H6 F2 O1

RESIDUE   24D     43
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C25
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  C15
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  O16  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N10  C14  H15 H15A
CONECT      O16    2 C13  C17
CONECT      C17    3 O16  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C17  C21
CONECT      C23    3 C5  CL24  C25
CONECT     CL24    1 C23
CONECT      C25    3 C2   C23  H25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
END   
HET    24D             43
HETSYN     24D 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4-
HETSYN   2 24D dichloro-benzylamide
HETNAM     24D N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-
HETNAM   2 24D 1-carboxamide
FORMUL      24D    C17 H18 Cl2 N4 O2

RESIDUE   24E     42
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  C22  H2
CONECT      C22    3 C19  O3   C21
CONECT      O3     2 C22  H3
CONECT      C21    3 C22  C20  H4
CONECT      C20    3 C21  C17  H5
CONECT      C17    3 C18  C20  C16
CONECT      C16    4 C17  C10  H6   H7
CONECT      C10    3 C16  N1   C9
CONECT      N1     3 C10  C11  H8
CONECT      C9     3 C10  O1   C8
CONECT      O1     2 C9   C4
CONECT      C4     3 O1   C6   C2
CONECT      C6     3 C4   C5   H9
CONECT      C5     3 C6   C3   H10
CONECT      C3     3 C5   C1   H11
CONECT      C1     3 C3   C2   H12
CONECT      C2     3 C4   C1   C7
CONECT      C7     3 C2   O2   C8
CONECT      O2     1 C7
CONECT      C8     3 C9   C7   C11
CONECT      C11    3 N1   C8   C12
CONECT      C12    3 C11  S1   C13
CONECT      S1     2 C12  C15
CONECT      C15    3 S1   C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 O3
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C13
END   
HET    24E             42
HETNAM     24E 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyr
HETNAM   2 24E rol-9(2H)-one
FORMUL      24E    C22 H15 N1 O3 S1

RESIDUE   24F     64
CONECT      C01    3 C02  C06  O07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      O07    2 C01  C08
CONECT      C08    4 O07  C28  H08 H08A
CONECT      C09    3 C04  C10  S13
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  S13  S14
CONECT      S13    2 C09  C12
CONECT      S14    4 C12  N15  O16  O17
CONECT      N15    3 S14  C18 HN15
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      C18    4 N15  C19  C22  H18
CONECT      C19    3 C18  OM0  O21
CONECT      OM0    2 C19 HOM0
CONECT      O21    1 C19
CONECT      C22    4 C18  C23  C27  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N25  H24 H24A
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C22  C26  H27 H27A
CONECT      C28    4 C08  H28 H28A H28B
CONECT      C29    3 N25  O30  O31
CONECT      O30    2 C29  C32
CONECT      O31    1 C29
CONECT      C32    4 O30  C33  C34  H32
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C32  H34 H34A H34B
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     HOM0    1 OM0
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    24F             64
HETNAM     24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino)
HETNAM   2 24F {1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic ac
HETNAM   3 24F id
FORMUL      24F    C23 H30 N2 O7 S2

RESIDUE   24G    103
CONECT      C36    3 C37  C35  H1
CONECT      C37    3 C36  N32  H2
CONECT      C35    3 C36  N34  O39
CONECT      C33    3 N34  N32  O38
CONECT      C13    3 C14  O15  O10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C2     4 C3   C1   O10  H4
CONECT      C1     4 C2   C6   O9   H5
CONECT      C26    4 C27  C25  O30  H6
CONECT      C27    4 C26  C28  O31  H7
CONECT      C25    4 C26  C24  O29  H8
CONECT      C6     4 C1   C7   O5   H9
CONECT      C28    4 C27  N32  O29  H10
CONECT      C4     4 C3   O5   O12  H11
CONECT      C52    4 C51  H12  H13  H14
CONECT      C14    4 C13  C40  H15  H16
CONECT      C24    4 C25  O23  H17  H18
CONECT      C7     4 C6   O8   H19  H20
CONECT      C51    4 C52  C50  H21  H22
CONECT      C50    4 C51  C49  H23  H24
CONECT      C49    4 C50  C48  H25  H26
CONECT      C48    4 C49  C47  H27  H28
CONECT      C47    4 C48  C46  H29  H30
CONECT      C46    4 C47  C45  H31  H32
CONECT      C45    4 C46  C44  H33  H34
CONECT      C44    4 C45  C43  H35  H36
CONECT      C43    4 C44  C42  H37  H38
CONECT      C42    4 C43  C40  H39  H40
CONECT      C40    4 C14  C42  O41  H41
CONECT      N34    3 C35  C33  H42
CONECT      N32    3 C37  C33  C28
CONECT      N11    3 C3   H43  H44
CONECT      O39    1 C35
CONECT      O38    1 C33
CONECT      O15    1 C13
CONECT      O18    2 P16  H46
CONECT      O21    2 P20  H47
CONECT      O29    2 C25  C28
CONECT      O5     2 C6   C4
CONECT      O9     2 C1   H48
CONECT      O30    2 C26  H49
CONECT      O31    2 C27  H50
CONECT      O8     2 C7   H51
CONECT      O41    2 C40  H52
CONECT      O17    1 P16
CONECT      O22    1 P20
CONECT      O10    2 C13  C2
CONECT      O12    2 C4   P16
CONECT      O23    2 C24  P20
CONECT      O19    2 P16  P20
CONECT      P16    4 O18  O17  O12  O19
CONECT      P20    4 O21  O22  O23  O19
CONECT      H1     1 C36
CONECT      H2     1 C37
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C25
CONECT      H9     1 C6
CONECT      H10    1 C28
CONECT      H11    1 C4
CONECT      H12    1 C52
CONECT      H13    1 C52
CONECT      H14    1 C52
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C51
CONECT      H22    1 C51
CONECT      H23    1 C50
CONECT      H24    1 C50
CONECT      H25    1 C49
CONECT      H26    1 C49
CONECT      H27    1 C48
CONECT      H28    1 C48
CONECT      H29    1 C47
CONECT      H30    1 C47
CONECT      H31    1 C46
CONECT      H32    1 C46
CONECT      H33    1 C45
CONECT      H34    1 C45
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C43
CONECT      H38    1 C43
CONECT      H39    1 C42
CONECT      H40    1 C42
CONECT      H41    1 C40
CONECT      H42    1 N34
CONECT      H43    1 N11
CONECT      H44    1 N11
xxCONECT      H46    1 O18
xxCONECT      H47    1 O21
CONECT      H48    1 O9
CONECT      H49    1 O30
CONECT      H50    1 O31
CONECT      H51    1 O8
CONECT      H52    1 O41
END   
HET    24G            103
HETSYN     24G (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-
HETSYN   2 24G 5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydro
HETSYN   3 24G xytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}
HETSYN   4 24G (hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tet
HETSYN   5 24G rahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate
HETNAM     24G uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-gluco
HETNAM   2 24G samine
FORMUL      24G    C29 H51 N3 O18 P2

RESIDUE   24H     35
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      C8     3 N7   N9   H8
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      N9     3 C4   C8   CAJ
CONECT      CAJ    4 N9   CAS  HAJ HAJA
CONECT      CAS    4 CAJ  CAH  OAN  HAS
CONECT      CAH    4 CAS  OAD  HAH HAHA
CONECT      OAD    2 CAH HOAD
CONECT      OAN    2 CAS  CAI
CONECT      CAI    4 OAN  PAU  HAI HAIA
CONECT      PAU    4 CAI  OAE  OAF  OAC
CONECT      OAE    1 PAU
CONECT      OAF    2 PAU HOAF
CONECT      OAC    2 PAU HOAC
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAS    1 CAS
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
xxCONECT     HOAF    1 OAF
xxCONECT     HOAC    1 OAC
END   
HET    24H             35
HETNAM     24H {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(h
HETNAM   2 24H ydroxymethyl)ethoxy]methyl}phosphonic acid
FORMUL      24H    C9 H14 N5 O6 P1

RESIDUE   24I     37
CONECT      O5     1 C14
CONECT      C14    3 O5   O6   C13
CONECT      O6     2 C14  H6
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C10 H121 H122
CONECT      C10    4 C12  C9   C7   H10
CONECT      C9     3 C10  O4   O3
CONECT      O4     2 C9   H4
CONECT      O3     1 C9
CONECT      C7     4 C10  P1  H7C1 H7C2
CONECT      P1     4 C7   O1   O2   C6
CONECT      O1     1 P1
CONECT      O2     2 P1   H20
CONECT      C6     4 P1   C8  H6C1 H6C2
CONECT      C8     3 C6   C5   C4
CONECT      C5     3 C8   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C4     3 C8   C2   HA
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   I
CONECT      I      1 C1
CONECT      H6     1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H10    1 C10
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
xxCONECT      H20    1 O2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HA     1 C4
CONECT      H2     1 C2
END   
HET    24I             37
HETNAM     24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE
HETNAM   2 24I DIOIC ACID
FORMUL      24I    C13 H16 I1 O6 P1

RESIDUE   24K     52
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  N05 H042 H041
CONECT      N05    3 C04  C06 H051
CONECT      C06    3 N05  N07  N19
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  N11  N19
CONECT      N11    3 C10  C12 H111
CONECT      C12    4 N11  C13  C18 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  O16  C17 H151
CONECT      O16    2 C15 H161
CONECT      C17    4 C15  C18 H172 H171
CONECT      C18    4 C12  C17 H181 H182
CONECT      N19    2 C06  C10
CONECT      C20    3 C09  C21  N25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25 H241
CONECT      N25    2 C20  C24
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 N05
CONECT     H081    1 C08
CONECT     H111    1 N11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 O16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    24K             52
HETNAM     24K trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl
HETNAM   2 24K ]amino}cyclohexanol
FORMUL      24K    C19 H27 N5 O1

RESIDUE   24L     71
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   O18
CONECT      C6     4 C5   C7   C12  C17
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O19
CONECT      O10    2 C7   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C6   C11  C13
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O21
CONECT      C16    3 C11  C15  C23
CONECT      C17    4 C6   H17 H17A H17B
CONECT      O18    1 C5
CONECT      O19    2 C9  HO19
CONECT      O20    2 C13 HO20
CONECT      O21    2 C15  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C23    3 C16  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  C36
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C28  C35  H36
CONECT      C37    4 C31  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    3 C39  O41  O42
CONECT      O41    2 C40  H41
CONECT      O42    1 C40
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H8     1 C8
CONECT      H41    1 O41
END   
HET    24L             71
HETNAM     24L 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-meth
HETNAM   2 24L yl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}am
HETNAM   3 24L ino)methyl]naphthalen-2-yl}butanoic acid
FORMUL      24L    C32 H29 N1 O9

RESIDUE   24M     39
CONECT      N1     3 C3   HN1  H2
CONECT      C3     4 N1   C5   C36  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   C11  C19  H9
CONECT      C11    4 C9   C13  C22  H11
CONECT      C13    4 C11  C16 H131 H132
CONECT      C16    4 C13  C19 H161 H162
CONECT      C19    4 C9   C16 H191 H192
CONECT      C22    3 C11  O23  OXT
CONECT      O23    1 C22
CONECT      C36    4 C3   C39 H361 H362
CONECT      C39    4 C36  C41  C45  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      C45    4 C39 H451 H452 H453
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2     1 N1
CONECT      OXT    2 C22  HXT
CONECT      HXT    1 OXT
END   
HET    24M             39
HETNAM     24M (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyc
HETNAM   2 24M lopentanecarboxylic acid
FORMUL      24M    C12 H23 N1 O3

RESIDUE   24N     60
CONECT      C4     3 C5   N3   NAG
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAJ
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAI    3 C5   CAK  NAH
CONECT      CAK    3 CAI  CAU  NAX
CONECT      CAL    4 CAM  CAQ  NAG  H2
CONECT      CAM    4 CAL  CAN  H3   H4
CONECT      CAN    4 CAM  CAO  H5   H6
CONECT      CAO    4 CAN  NAP  H7   H8
CONECT      CAQ    4 CAL  NAP  H9   H10
CONECT      CAR    3 CAT  NAP  OAS
CONECT      CAT    4 CAR  CBI  H11  H12
CONECT      CAU    3 CAK  NAV  H13
CONECT      CAY    4 CAZ  NAV  H14  H15
CONECT      CAZ    4 CAY  CBA  FBG  FBH
CONECT      CBA    3 CAZ  CBB  CBF
CONECT      CBB    3 CBA  CBC  H16
CONECT      CBC    3 CBB  CBD  H17
CONECT      CBD    3 CBC  CBE  H18
CONECT      CBE    3 CBD  CBF  H19
CONECT      CBF    3 CBA  CBE  H20
CONECT      CBI    4 CAT  H21  H22  H23
CONECT      FBG    1 CAZ
CONECT      FBH    1 CAZ
CONECT      NAG    3 C4   CAL  NAH
CONECT      NAH    2 CAI  NAG
CONECT      NAJ    3 C6   H24  H25
CONECT      NAP    3 CAO  CAQ  CAR
CONECT      NAV    3 CAU  CAY  NAW
CONECT      NAW    2 NAV  NAX
CONECT      NAX    2 CAK  NAW
CONECT      OAS    1 CAR
CONECT      H1     1 C2
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAU
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CBB
CONECT      H17    1 CBC
CONECT      H18    1 CBD
CONECT      H19    1 CBE
CONECT      H20    1 CBF
CONECT      H21    1 CBI
CONECT      H22    1 CBI
CONECT      H23    1 CBI
CONECT      H24    1 NAJ
CONECT      H25    1 NAJ
END   
HET    24N             60
HETNAM     24N 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-pheny
HETNAM   2 24N l-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-
HETNAM   3 24N yl]piperidin-1-yl]propan-1-one
FORMUL      24N    C23 H25 F2 N9 O

RESIDUE   24O     38
CONECT      N      3 C41  H39  H2
CONECT      C41    4 N    C43  C92  H41
CONECT      C43    4 C41  O45  C47  H43
CONECT      O45    2 C43  H45
CONECT      C47    4 C43  C49  C55  H47
CONECT      C49    4 C47  C51  C59  H49
CONECT      C51    4 C49  C54 H511 H512
CONECT      C54    3 C51  C55  O58
CONECT      C55    4 C47  C54 H551 H552
CONECT      O58    1 C54
CONECT      C59    3 C49  O60  OXT
CONECT      O60    1 C59
CONECT      C92    4 C41  C95 H921 H922
CONECT      C95    4 C92  C97  C98  H95
CONECT      C97    4 C95 H971 H972 H973
CONECT      C98    4 C95 H981 H982 H983
CONECT      H39    1 N
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 O45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H95    1 C95
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H2     1 N
CONECT      OXT    2 C59  HXT
CONECT      HXT    1 OXT
END   
HET    24O             38
HETNAM     24O (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-
HETNAM   2 24O oxocyclopentanecarboxylic acid
FORMUL      24O    C12 H21 N1 O4

RESIDUE   24P     41
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAG    4 CAC  CAH  HAG HAGA
CONECT      CAH    3 CAG  CAM  CAI
CONECT      CAM    3 CAH  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAL  CAJ  OAN
CONECT      OAN    2 CAK  CAO
CONECT      CAO    4 OAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  NAT  HAP
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  NAT  HAS HASA
CONECT      NAT    3 CAP  CAS HNAT
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAT    1 NAT
END   
HET    24P             41
HETNAM     24P (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
FORMUL      24P    C18 H21 N1 O1

RESIDUE   24Q     67
CONECT      C10    3 C09  C11 H101
CONECT      C17    3 N16  C18  C19
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C18 H221
CONECT      C24    3 C26  C23  C27
CONECT      C26    3 C24  C25 H261
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 C02  C06 H011 H012
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04  C07 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C01  C05 H061 H062
CONECT      C07    4 C03  C08 H071 H072
CONECT      C08    3 C07  C09  N13
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 C08  C12
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14 H161
CONECT      C18    3 C17  C22  C23
CONECT      C19    3 C17  C20 H191
CONECT      C23    4 C24  C18 H231 H232
CONECT      C25    3 C26  C29 H251
CONECT      C27    3 C24  C28 H271
CONECT      C29    3 C28  C25 H291
CONECT      C30    3 C21  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  S33  H1
CONECT      S33    4 N32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    4 S33 H361 H362 H363
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H161    1 N16
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT      H1     1 N32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    24Q             67
HETNAM     24Q 6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(
HETNAM   2 24Q phenylmethyl)phenyl]pyridine-2-carboxamide
FORMUL      24Q    C28 H31 N3 O4 S1

RESIDUE   24R     53
CONECT      C      3 C1   N4   H
CONECT      C1     3 C    C2   C14
CONECT      C2     3 C1   N    H2
CONECT      N      2 C2   C3
CONECT      C3     3 N    N4   C6
CONECT      N4     3 C    C3   N5
CONECT      N5     2 N4   C7
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 N5   C6   H7
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C8   S    H9
CONECT      S      2 C9   C10
CONECT      C10    3 S    C11  C12
CONECT      C11    3 C8   C10  H11
CONECT      C12    3 C10  N13  O
CONECT      N13    3 C12  C20 HN13
CONECT      O      1 C12
CONECT      C14    3 C1   C15  C18
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  N17  C19
CONECT      N17    2 N16  C18
CONECT      C18    3 C14  N17  H18
CONECT      C19    4 N16  H19 H19A H19B
CONECT      C20    4 N13  C21  C23  H20
CONECT      C21    4 C20  N22  C26  H21
CONECT      N22    3 C21 HN22 HN2A
CONECT      C23    4 C20  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C21  C25  H26 H26A
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    24R             53
HETNAM     24R N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol
HETNAM   2 24R -4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxa
HETNAM   3 24R mide
FORMUL      24R    C21 H23 N7 O1 S1

RESIDUE   24S     44
CONECT      C1     4 C2   O5   NAL  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      NAL    3 C1   CAM HNAL
CONECT      CAM    3 NAL  NAN  SAO
CONECT      NAN    3 CAM  NAP HNAN
CONECT      SAO    1 CAM
CONECT      NAP    2 NAN  CAQ
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  NAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAR  CAV  HAW
CONECT      NAX    3 CAS  OAY  OAZ
CONECT      OAY    1 NAX
CONECT      OAZ    1 NAX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HNAL    1 NAL
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
END   
HET    24S             44
HETSYN     24S 2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 24S arbazone; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydraz
HETSYN   3 24S ino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2-[(2
HETSYN   4 24S -nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glu
HETSYN   5 24S cosylamine; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydr
HETSYN   6 24S azino}carbonothioyl)-glucosylamine
HETNAM     24S N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbon
HETNAM   2 24S othioyl)-beta-D-glucopyranosylamine
FORMUL      24S    C14 H18 N4 O7 S1

RESIDUE   24T     13
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CM
CONECT      C5     3 S1   C4   H5
CONECT      N      3 C2   HN1  HN2
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    24T             13
HETNAM     24T 2-AMINO-4-METHYLTHIAZOLE
FORMUL      24T    C4 H6 N2 S1

RESIDUE   24U     47
CONECT      C17    4 C33  H17 H17A H17B
CONECT      C33    4 C17  C15  H33 H33A
CONECT      C15    4 C33  C14  H15 H15A
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 C28  N47  N46
CONECT      N47    2 C21 HN47
CONECT      N46    3 C21 HN46 HN4A
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN47    1 N47
CONECT     HN46    1 N46
CONECT     HN4A    1 N46
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    24U             47
HETNAM     24U 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
FORMUL      24U    C17 H24 N4 O2

RESIDUE   24V     57
CONECT      N1     2 C02  C2
CONECT      C10    4 N03  C11  C14  H1
CONECT      C13    4 C12  C14  H2   H3
CONECT      C17    3 N05  C18  H4
CONECT      C20    3 C16  C19  H5
CONECT      C21    4 C22  N06  H6   H7
CONECT      C22    4 C21  N07  H8   H9
CONECT      C24    4 N06  C23  H10  H11
CONECT      C02    3 N1   C03  H12
CONECT      C03    3 C02  C04  N03
CONECT      C04    3 C03  C05  C06
CONECT      C05    3 C04  C2   H13
CONECT      C06    3 C04  C07  C09
CONECT      C07    3 C06  N01  H14
CONECT      N01    2 C07  C08
CONECT      C08    3 N01  N02  N04
CONECT      N02    2 C08  C09
CONECT      C09    3 C06  N02  N03
CONECT      N03    3 C10  C03  C09
CONECT      C11    4 C10  C12  H15  H16
CONECT      C12    4 C13  C11  H17  H18
CONECT      C14    4 C10  C13  H19  H20
CONECT      N04    3 C08  C16  H21
CONECT      C16    3 C20  N04  N05
CONECT      N05    2 C17  C16
CONECT      C18    3 C17  C19  N06
CONECT      C19    3 C20  C18  H22
CONECT      N06    3 C21  C24  C18
CONECT      N07    3 C22  C23  H23
CONECT      C23    4 C24  N07  H25  H26
CONECT      C2     3 N1   C05  H27
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C02
CONECT      H13    1 C05
CONECT      H14    1 C07
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N04
CONECT      H22    1 C19
CONECT      H23    1 N07
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C2
END   
HET    24V             57
HETNAM     24V 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,
HETNAM   2 24V 5]pyrrolo[1,2-d]pyrimidin-2-amine
FORMUL      24V    C23 H26 N8

RESIDUE   24W     23
CONECT      CAG    4 NAH  CAJ  H1   H2
CONECT      NAH    3 CAG  CAE  H3
CONECT      CAE    4 NAH  CAF  H5   H6
CONECT      CAF    4 CAE  CAK  H7   H8
CONECT      CAK    3 CAF  CAJ  CAI
CONECT      CAJ    3 CAG  CAK  CAD
CONECT      CAD    3 CAJ  CAB  H9
CONECT      CAB    3 CAD  CAC  H10
CONECT      CAC    3 CAB  CAI  H11
CONECT      CAI    3 CAK  CAC  NAA
CONECT      NAA    3 CAI  H12  H13
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 NAH
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAD
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 NAA
CONECT      H13    1 NAA
END   
HET    24W             23
HETNAM     24W 1,2,3,4-tetrahydroisoquinolin-5-amine
FORMUL      24W    C9 H12 N2

RESIDUE   24X     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N2
CONECT      C7     4 N2   C24  H71  H72
CONECT      N2     3 C6   C7   HN2
CONECT      C8     3 C17  C29  C27
CONECT      C17    3 C8   C21  H17
CONECT      C21    3 C17  C23  H21
CONECT      C23    3 C21  C26  C10
CONECT      C26    3 C23  C29  H26
CONECT      C29    3 C8   C26  C9
CONECT      C9     3 C29  O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   HO1
CONECT      C10    3 C23  N3   O4
CONECT      N3     3 C10  C11  HN3
CONECT      O4     1 C10
CONECT      C11    4 N3   C18 H111 H112
CONECT      C18    4 C11  C12  C13  H18
CONECT      C12    4 C18 H121 H122 H123
CONECT      C13    4 C18 H131 H132 H133
CONECT      C14    3 C3   N4   N5
CONECT      N4     3 C14 HN41 HN42
CONECT      N5     2 C14  HN5
CONECT      C15    3 C19  C30  H15
CONECT      C19    3 C15  C22  C20
CONECT      C22    3 C19  C24  H22
CONECT      C24    3 C7   C22  C27
CONECT      C27    3 C8   C24  C30
CONECT      C30    3 C15  C27  H30
CONECT      C16    3 C20 H161 H162
CONECT      C20    3 C19  C16  H20
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H30    1 C30
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    24X             64
HETNAM     24X 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUT
HETNAM   2 24X YLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID
FORMUL      24X    C27 H29 N5 O3

RESIDUE   24Y     40
CONECT      CL     1 C9
CONECT      C9     3 CL   C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C10    3 C9   O    N2
CONECT      O      1 C10
CONECT      N2     3 C10  C11  H15
CONECT      C11    3 N2   C7   H2
CONECT      C7     3 C8   C11  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C12
CONECT      C12    3 N3   C13  N4
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      N4     2 C12  N1
CONECT      N1     3 C6   N4   C5
CONECT      C5     3 N1   C1   N
CONECT      C1     3 C5   C    C2
CONECT      C      4 C1   H9   H10  H11
CONECT      N      2 C5   C4
CONECT      C4     3 N    C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      H1     1 C8
CONECT      H2     1 C11
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 N2
END   
HET    24Y             40
HETNAM     24Y 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-
HETNAM   2 24Y triazol-5-yl]pyridin-2(1H)-one
FORMUL      24Y    C19 H14 Cl1 N5 O1

RESIDUE   24Z     46
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 H102 H202
CONECT      N03    2 C15  C16
CONECT      N04    3 C10  C19 HN04
CONECT      N05    3 C11  O26  O27
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C09  C11
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O23
CONECT      C13    4 N01  C14 H113 H213
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 N04  C20 H119 H219
CONECT      C20    4 C19  C21 H120 H220
CONECT      C21    4 C20  C22 H121 H221
CONECT      C22    3 C21  O24  O25
CONECT      O23    1 C12
CONECT      O24    2 C22  H19
CONECT      O25    1 C22
CONECT      O26    1 N05
CONECT      O27    1 N05
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT     HN04    1 N04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT      H19    1 O24
END   
HET    24Z             46
HETNAM     24Z 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]ph
HETNAM   2 24Z enyl}amino)butanoic acid
FORMUL      24Z    C17 H19 N5 O5

RESIDUE   250     37
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   HO4
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C6   H71  H72
CONECT      C6     4 C7   N2   H61  H62
CONECT      N2     3 C6   C5   C8
CONECT      C5     4 N2   C4   H51  H52
CONECT      C4     4 N1   C5   H41  H42
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   HO5
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO5    1 O5
END   
HET    250             37
HETNAM     250 (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop
HETNAM   2 250 ane-1-sulfonic acid
FORMUL      250    C9 H20 N2 O5 S1

RESIDUE   251     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C3   C13  N16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  C17
CONECT      N16    3 C12  C15  C28
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C28    4 N16  C29 H281 H282
CONECT      C29    3 C28  N32  O33
CONECT      N32    3 C29  C34 HN32
CONECT      O33    1 C29
CONECT      C34    3 N32  N35  N36
CONECT      N35    2 C34 HN35
CONECT      N36    3 C34 H361 H362
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN32    1 N32
CONECT     HN35    1 N35
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    251             42
HETNAM     251 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)a
HETNAM   2 251 cetamide
FORMUL      251    C19 H18 N4 O1

RESIDUE   252     40
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  P1P  P1R  OAD
CONECT      P1P    4 CAP  OAE  OAF  OAB
CONECT      OAE    2 P1P HOAE
CONECT      OAF    2 P1P HOAF
CONECT      OAB    1 P1P
CONECT      P1R    4 CAP  OAG  OAH  OAC
CONECT      OAG    2 P1R HOAG
CONECT      OAH    1 P1R
CONECT      OAC    2 P1R HOAC
CONECT      OAD    2 CAP HOAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT     HOAE    1 OAE
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
END   
HET    252             40
HETNAM     252 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
FORMUL      252    C9 H22 O7 P2

RESIDUE   253     43
CONECT      C1     4 O2   H11  H12 H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C23  C4
CONECT      C23    3 C3   O24  C22
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C11  C5
CONECT      C11    3 C21  C12  C8
CONECT      C12    3 C11  C19  C13
CONECT      C19    3 C12  N20  C17
CONECT      N20    2 C19  C9
CONECT      C17    3 C19  C18  C15
CONECT      C18    4 C17 H181 H182 H183
CONECT      C15    3 C17  N16  C14
CONECT      N16    3 C15 H161 H162
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C8     3 C11  C9   C7
CONECT      C9     3 N20  C8   N1
CONECT      N1     3 C9  HN11 HN12
CONECT      C7     3 C8   N6   H7
CONECT      N6     2 C7   C5
CONECT      C5     3 C21  N6   C4
CONECT      C4     3 C3   C5   H4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H4     1 C4
END   
HET    253             43
HETNAM     253 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-
HETNAM   2 253 3,6-diamine
FORMUL      253    C19 H18 N4 O2

RESIDUE   254     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    3 C7   C13  N1
CONECT      N1     2 C12  O3
CONECT      O3     2 N1   HO3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HO3    1 O3
END   
HET    254             57
HETSYN     254 SR11254
HETNAM     254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO
HETNAM   2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      254    C26 H27 N1 O3

RESIDUE   255     55
CONECT      O25    1 S31
CONECT      S31    4 O25  O26  N24  C20
CONECT      O26    1 S31
CONECT      N24    3 S31  C30 HN24
CONECT      C30    4 N24  C01  C02  C03
CONECT      C01    4 C30 H011 H012 H013
CONECT      C02    4 C30 H021 H022 H023
CONECT      C03    4 C30 H031 H032 H033
CONECT      C20    3 S31  C13  C12
CONECT      C13    3 C20  C11  H13
CONECT      C11    3 C13  C17  H11
CONECT      C17    3 C11  C10  C18
CONECT      C10    3 C17  C12  H10
CONECT      C12    3 C20  C10  H12
CONECT      C18    3 C17  C15  C16
CONECT      C15    3 C18  N22  H15
CONECT      N22    2 C15  C28
CONECT      C28    3 N22  C14  C29
CONECT      C14    3 C28  C06  H14
CONECT      C06    3 C14  C09  H06
CONECT      C09    3 C06  C27  H09
CONECT      C27    3 C09  C29  N23
CONECT      C29    3 C28  C27  C16
CONECT      C16    3 C18  C29  H16
CONECT      N23    3 C27  C19 HN23
CONECT      C19    3 N23  N21  C08
CONECT      N21    2 C19  C07
CONECT      C07    3 N21  C04  H07
CONECT      C04    3 C07  C05  H04
CONECT      C05    3 C04  C08  H05
CONECT      C08    3 C19  C05  H08
CONECT     HN24    1 N24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H16    1 C16
CONECT     HN23    1 N23
CONECT      H07    1 C07
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H08    1 C08
END   
HET    255             55
HETNAM     255 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]be
HETNAM   2 255 nzenesulfonamide
FORMUL      255    C24 H24 N4 O2 S1

RESIDUE   256     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   S10  H7
CONECT      C8     3 C7   O9   O13
CONECT      O9     2 C8   H9
CONECT      S10    4 C7   O12  O14  O15
CONECT      O12    2 S10  H12
CONECT      O13    1 C8
CONECT      O14    1 S10
CONECT      O15    1 S10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 O9
CONECT      H12    1 O12
END   
HET    256             22
HETSYN     256 RU79256
HETNAM     256 PHENYL(SULFO)ACETIC ACID
FORMUL      256    C8 H8 O5 S1

RESIDUE   258     19
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAE  CAF  OAI
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    4 OAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH CLAA HAG1 HAG2
CONECT     CLAA    1 CAG
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    258             19
HETNAM     258 (2-chloroethoxy)benzene
FORMUL      258    C8 H9 Cl1 O1

RESIDUE   259     18
CONECT      CAA    4 SAH HAA1 HAA2 HAA3
CONECT      SAH    2 CAA  CAI
CONECT      CAI    3 SAH  CAD  CAE
CONECT      CAD    3 CAI  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  NAK  CAG
CONECT      NAK    3 CAJ  OAC  OAB
CONECT      OAC    1 NAK
CONECT      OAB    1 NAK
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAI  CAG  HAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    259             18
HETNAM     259 1-(methylsulfanyl)-4-nitrobenzene
FORMUL      259    C7 H7 N1 O2 S1

RESIDUE   25A    105
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C6   C2
CONECT      P1     4 O2'  OBP  OCP  OF'
CONECT      OBP    2 P1  H11P
CONECT      OCP    1 P1
CONECT      OF'    2 P1   CF'
CONECT      CF'    4 OF'  CE' H151 H152
CONECT      CE'    4 CF'  OE'  CD' H14'
CONECT      OE'    2 CE'  CB'
CONECT      CB'    4 OE'  N19  CC' H11'
CONECT      N19    3 CB'  C18  C14
CONECT      C18    3 N19  N17  H18
CONECT      N17    2 C18  C15
CONECT      C15    3 N17  C14  C16
CONECT      C14    3 N19  C15  N13
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 C15  N11  N16
CONECT      N16    3 C16 H161 H162
CONECT      CC'    4 CB'  OC'  CD' H12'
CONECT      OC'    2 CC'  P2
CONECT      CD'    4 CE'  CC'  OD' H13'
CONECT      OD'    2 CD'  H1
CONECT      P2     4 OC'  OLP  OMP  OP'
CONECT      OLP    2 P2  H21P
CONECT      OMP    1 P2
CONECT      OP'    2 P2   CP'
CONECT      CP'    4 OP'  CO' H251 H252
CONECT      CO'    4 CP'  OO'  CN' H24'
CONECT      OO'    2 CO'  CL'
CONECT      CL'    4 OO'  N29  CM' H21'
CONECT      N29    3 CL'  C28  C24
CONECT      C28    3 N29  N27  H28
CONECT      N27    2 C28  C25
CONECT      C25    3 N27  C24  C26
CONECT      C24    3 N29  C25  N23
CONECT      N23    2 C24  C22
CONECT      C22    3 N23  N21  H22
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  N26
CONECT      N26    3 C26 H261 H262
CONECT      CM'    4 CL'  OM'  CN' H22'
CONECT      OM'    2 CM'  H5
CONECT      CN'    4 CO'  CM'  ON' H23'
CONECT      ON'    2 CN'  H4
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
xxCONECT     H11P    1 OBP
CONECT     H151    1 CF'
CONECT     H152    1 CF'
CONECT     H14'    1 CE'
CONECT     H11'    1 CB'
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H12'    1 CC'
CONECT     H13'    1 CD'
CONECT      H1     1 OD'
xxCONECT     H21P    1 OLP
CONECT     H251    1 CP'
CONECT     H252    1 CP'
CONECT     H24'    1 CO'
CONECT     H21'    1 CL'
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H22'    1 CM'
CONECT      H5     1 OM'
CONECT     H23'    1 CN'
CONECT      H4     1 ON'
END   
HET    25A            105
HETNAM     25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN
HETNAM   2 25A OSINE
FORMUL      25A    C30 H38 N15 O19 P3

RESIDUE   25B     68
CONECT      O38    1 S29
CONECT      S29    4 O38  O37  C29  C37
CONECT      O37    1 S29
CONECT      C29    3 S29  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C37    4 S29  C10  H37 H37A
CONECT      C10    4 C37  C11  H10 H10A
CONECT      C11    4 C10  C20  N12  H11
CONECT      C20    4 C11  C21  H20 H20A
CONECT      C21    4 C20  C23  H21 H21A
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  O39  C14
CONECT      O39    1 C13
CONECT      C14    4 C13  C15  C19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  C39  H19
CONECT      C39    3 C19  O41  C40
CONECT      O41    1 C39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44 CL22  C42
CONECT     CL22    1 C43
CONECT      C42    3 C41  C43  H42
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H41    1 C41
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT      H42    1 C42
END   
HET    25B             68
HETSYN     25B (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)
HETSYN   2 25B hept-1-en-3-yl)cyclohexanecarboxamide
HETNAM     25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phen
HETNAM   2 25B ylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
FORMUL      25B    C27 H34 Cl1 N1 O4 S1

RESIDUE   25D     72
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C37
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 C4   N7   C35
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  C21
CONECT      C21    3 C20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  C26  C32
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C24  C27  C31  H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C26  C30  H31 H31A
CONECT      C32    3 C24  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32 HO34
CONECT      C35    3 C6   C36  C37
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    3 C2   C35  H37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HN7    1 N7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO34    1 O34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
END   
HET    25D             72
HETNAM     25D 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a
HETNAM   2 25D mino}naphthalen-2-yl)carbonyl]-D-alanine
FORMUL      25D    C30 H35 N3 O4

RESIDUE   25E     43
CONECT      C1     4 C2   O5   NAL  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      NAL    3 C1   CAM HNAL
CONECT      CAM    3 NAL  NAN  SAO
CONECT      NAN    3 CAM  NAP HNAN
CONECT      SAO    1 CAM
CONECT      NAP    2 NAN  CAQ
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  OAX
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAR  CAV  HAW
CONECT      OAX    2 CAU HOAX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HNAL    1 NAL
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HOAX    1 OAX
END   
HET    25E             43
HETSYN     25E 4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 25E icarbazone; N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hy
HETSYN   3 25E drazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2
HETSYN   4 25E -[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)
HETSYN   5 25E -D-glucosylamine; N-({(2Z)-2-[(4-hydroxyphenyl)methylid
HETSYN   6 25E ene]hydrazino}carbonothioyl)-glucosylamine
HETNAM     25E N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carb
HETNAM   2 25E onothioyl)-beta-D-glucopyranosylamine
FORMUL      25E    C14 H19 N3 O6 S1

RESIDUE   25F     27
CONECT      C      3 BR   C1   C5
CONECT      N      2 C6   C7
CONECT      O      1 C13
CONECT      BR     1 C
CONECT      C1     3 C    C2   H1
CONECT      N1     3 C6   C13  HN1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 N    N1   C3
CONECT      C7     3 N    C8   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 O    N1   C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    25F             27
HETNAM     25F 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one
FORMUL      25F    C14 H9 Br1 N2 O1

RESIDUE   25G     62
CONECT      C10    3 C09  C11 H101
CONECT      C17    3 N16  C18  C19
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C18 H221
CONECT      C24    3 C26  C23  C27
CONECT      C26    3 C24  C25 H261
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 C02  C06 H012 H011
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04  C07 H031
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C01  C05 H061 H062
CONECT      C07    4 C03  C08 H071 H072
CONECT      C08    3 C07  C09  N13
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 C08  C12
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14 H161
CONECT      C18    3 C17  C22  C23
CONECT      C19    3 C17  C20 H191
CONECT      C23    4 C24  C18 H232 H231
CONECT      C25    3 C26  C29 H251
CONECT      C27    3 C24  C28 H271
CONECT      C29    3 C28  C25 H291
CONECT      C30    3 C21  N31  N32
CONECT      N31    3 C30  N34  H1
CONECT      N32    2 C30  N33
CONECT      N33    2 N32  N34
CONECT      N34    2 N31  N33
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H161    1 N16
CONECT     H191    1 C19
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT      H1     1 N31
END   
HET    25G             62
HETNAM     25G N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylme
HETNAM   2 25G thyl)pyridine-2-carboxamide
FORMUL      25G    C27 H28 N6 O1

RESIDUE   25H     34
CONECT      N1     3 C6   C2   HN1
CONECT      C8     3 N7   N9   H8
CONECT      C6     3 N1   C5   O6
CONECT      N7     2 C8   C5
CONECT      C5     3 C6   N7   C4
CONECT      C2     3 N1   N3   N2
CONECT      OAD    2 PAT HOAD
CONECT      PAT    4 OAD  OAE  OAC  CAJ
CONECT      OAE    2 PAT HOAE
CONECT      OAC    1 PAT
CONECT      CAJ    4 PAT  CAH  HAJ HAJA
CONECT      CAH    4 CAJ  OAN  HAH HAHA
CONECT      OAN    2 CAH  CAG
CONECT      CAG    4 OAN  CAI  HAG HAGA
CONECT      CAI    4 CAG  N9   HAI HAIA
CONECT      N9     3 C8   CAI  C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      O6     1 C6
CONECT      HN1    1 N1
CONECT      H8     1 C8
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    25H             34
HETSYN     25H 9-(2-phosphonoethoxyethyl)guanine
HETNAM     25H {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]e
HETNAM   2 25H thyl}phosphonic acid
FORMUL      25H    C9 H14 N5 O5 P1

RESIDUE   25J     51
CONECT      C18    3 C17  C19  H15
CONECT      C17    3 C18  C4   H14
CONECT      C19    3 C18  C21  H16
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  H5
CONECT      C3     3 C2   C6   H2
CONECT      C13    3 C8   C12  H6
CONECT      C14    3 C15  N3   H7
CONECT      C15    3 C14  N4   H8
CONECT      C1     3 C2   N1   H1
CONECT      C4     3 C17  C2   C20
CONECT      C2     3 C3   C1   C4
CONECT      C21    3 C19  C20  C22
CONECT      C20    3 C4   C21  C23
CONECT      C8     3 C13  C9   C7
CONECT      C9     3 C10  C8   N2
CONECT      C6     3 C3   C5   O1
CONECT      C12    3 C11  C13  F1
CONECT      C5     3 C6   N1   N5
CONECT      C22    3 C21  N6   O2
CONECT      C23    4 C20  N6   H18  H19
CONECT      C16    4 C7   H10  H11  H9
CONECT      C7     4 C8   C16  O1   H3
CONECT      N1     2 C1   C5
CONECT      N3     2 C14  N2
CONECT      N4     2 C15  N2
CONECT      N2     3 C9   N3   N4
CONECT      N6     3 C22  C23  H17
CONECT      N5     3 C5   H12  H13
CONECT      O2     1 C22
CONECT      O1     2 C6   C7
CONECT      F1     1 C12
CONECT      H15    1 C18
CONECT      H14    1 C17
CONECT      H16    1 C19
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H2     1 C3
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H1     1 C1
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H9     1 C16
CONECT      H3     1 C7
CONECT      H17    1 N6
CONECT      H12    1 N5
CONECT      H13    1 N5
END   
HET    25J             51
HETNAM     25J 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl
HETNAM   2 25J )phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-
HETNAM   3 25J one
FORMUL      25J    C23 H19 F N6 O2

RESIDUE   25K     37
CONECT      C10    4 C9   H1   H2   H3
CONECT      C9     3 C10  C8   N1
CONECT      C8     3 C9   C7   H4
CONECT      N1     2 C9   C11
CONECT      C11    3 N1   N4   N2
CONECT      N4     3 C11  N3   C7
CONECT      N3     2 N4   C12
CONECT      C12    3 N3   N2   H5
CONECT      N2     2 C11  C12
CONECT      C7     3 C8   N4   N
CONECT      N      3 C7   C6   C5
CONECT      C6     4 N    H6   H7   H8
CONECT      C5     4 N    C4   H9   H10
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13  C1   H14
CONECT      C1     3 C2   C14  C
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    25K             37
HETNAM     25K N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]py
HETNAM   2 25K rimidin-7-amine
FORMUL      25K    C15 H17 N5

RESIDUE   25L    115
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PCU
CONECT      NAB    3 CBV HNAB HNAA
CONECT      NAC    3 CBW HNAC HNAD
CONECT      OAD    1 PCS
CONECT      OAE    1 PCT
CONECT      OAF    1 PCU
CONECT      OAG    1 PCV
CONECT      OAH    1 PCW
CONECT      OAK    2 CCF HOAK
CONECT      OAL    2 CCG HOAL
CONECT      OAM    2 PCT HOAM
CONECT      OAN    2 PCS HOAN
CONECT      OAO    2 PCS HOAO
CONECT      OAP    2 PCU HOAP
CONECT      OAQ    2 PCV HOAQ
CONECT      OAR    2 PCW HOAR
CONECT      CAT    3 NBC  NBF  HAT
CONECT      CAU    3 NBD  NBG  HAU
CONECT      CAW    3 NBI  NCQ  HAW
CONECT      CAX    3 NBJ  NCR  HAX
CONECT      CAY    4 OBK  CCI  HAY HAYA
CONECT      CBA    4 OBM  CCJ  HBA HBAA
CONECT      NBC    2 CAT  CBV
CONECT      NBD    2 CAU  CBW
CONECT      NBF    2 CAT  CCB
CONECT      NBG    2 CAU  CCC
CONECT      NBI    2 CAW  CBY
CONECT      NBJ    2 CAX  CBZ
CONECT      OBK    2 CAY  PCT
CONECT      OBM    2 CBA  PCV
CONECT      OBO    2 CCI  CCN
CONECT      OBP    2 CCJ  CCO
CONECT      OBQ    2 CCK  PCV
CONECT      OBR    2 CCL  PCU
CONECT      OBS    2 PCS  PCW
CONECT      OBT    2 PCT  PCW
CONECT      CBV    3 NAB  NBC  CBY
CONECT      CBW    3 NAC  NBD  CBZ
CONECT      CBY    3 NBI  CBV  CCB
CONECT      CBZ    3 NBJ  CBW  CCC
CONECT      CCB    3 NBF  CBY  NCQ
CONECT      CCC    3 NBG  CBZ  NCR
CONECT      CCF    4 OAK  CCI  CCK  HCF
CONECT      CCG    4 OAL  CCJ  CCL  HCG
CONECT      CCI    4 CAY  OBO  CCF  HCI
CONECT      CCJ    4 CBA  OBP  CCG  HCJ
CONECT      CCK    4 OBQ  CCF  CCN  HCK
CONECT      CCL    4 OBR  CCG  CCO  HCL
CONECT      CCN    4 OBO  CCK  NCQ  HCN
CONECT      CCO    4 OBP  CCL  NCR  HCO
CONECT      NCQ    3 CAW  CCB  CCN
CONECT      NCR    3 CAX  CCC  CCO
CONECT      PCS    4 OAD  OAN  OAO  OBS
CONECT      PCT    4 OAE  OAM  OBK  OBT
CONECT      PCU    4 O5'  OAF  OAP  OBR
CONECT      PCV    4 OAG  OAQ  OBM  OBQ
CONECT      PCW    4 OAH  OAR  OBS  OBT
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAC    1 NAC
CONECT     HNAD    1 NAC
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
xxCONECT     HOAM    1 OAM
xxCONECT     HOAN    1 OAN
xxCONECT     HOAO    1 OAO
xxCONECT     HOAP    1 OAP
xxCONECT     HOAQ    1 OAQ
xxCONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HCF    1 CCF
CONECT      HCG    1 CCG
CONECT      HCI    1 CCI
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCN    1 CCN
CONECT      HCO    1 CCO
END   
HET    25L            115
HETSYN     25L 2'-5'-oligoadenylate trimer
HETNAM     25L [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)
HETNAM   2 25L -5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopuri
HETNAM   3 25L n-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosp
HETNAM   4 25L horyl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phospho
HETNAM   5 25L ryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphory
HETNAM   6 25L l] phosphono hydrogen phosphate
FORMUL      25L    C30 H40 N15 O25 P5

RESIDUE   25N     40
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    3 B03  C07  C19
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  C13
CONECT      C09    4 C08  C10  C11  C12
CONECT      C10    4 C09  H4   H5   H6
CONECT      C11    4 C09  H7   H8   H9
CONECT      C12    4 C09  H10  H11  H12
CONECT      C13    3 C08  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  C16  C17  C18
CONECT      C16    4 C15  H14  H15  H16
CONECT      C17    4 C15  H17  H18  H19
CONECT      C18    4 C15  H20  H21  H22
CONECT      C19    3 C06  C14  H23
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C07
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
END   
HET    25N             40
HETNAM     25N (3,5-di-tert-butylphenyl)boronic acid
FORMUL      25N    C14 H23 B1 O2

RESIDUE   25O     28
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 N2   N3   N4
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C4   C8   H5
CONECT      C10    3 N1   N2   N
CONECT      N1     2 C10  C1
CONECT      N2     2 C11  C10
CONECT      C3     3 C4   N    C2
CONECT      N3     3 C11  H6   H7
CONECT      C1     3 N1   C    C2
CONECT      C      4 C1   H8   H9   H10
CONECT      N4     2 C11  N
CONECT      N      3 C10  C3   N4
CONECT      C2     3 C3   C1   H11
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C2
END   
HET    25O             28
HETNAM     25O 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin
HETNAM   2 25O e
FORMUL      25O    C12 H11 N5

RESIDUE   25P     50
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC CLAG  CAA
CONECT     CLAG    1 CAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  OAH
CONECT      OAH    2 CAE  CAI
CONECT      CAI    3 OAH  CAN  CAJ
CONECT      CAN    3 CAI  CAM  HAN
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAM  CAK  OAO
CONECT      OAO    2 CAL  CAP
CONECT      CAP    4 OAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  NAU  HAQ
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  NAU  HAT HATA
CONECT      NAU    3 CAQ  CAT  CAV
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    3 CAX  OBA  OAZ
CONECT      OBA    1 CAY
CONECT      OAZ    1 CAY
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
END   
HET    25P             50
HETNAM     25P 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidi
HETNAM   2 25P n-1-yl]butanoate
FORMUL      25P    C21 H23 Cl1 N1 O4 1-

RESIDUE   25Q     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H4
CONECT      O23    1 C22
CONECT      C22    3 O23  N24  C9
CONECT      N24    3 C22  H5   H6
CONECT      C9     3 C22  C10  C8
CONECT      C10    3 C9   N21  N11
CONECT      N21    3 C10  H7   H8
CONECT      N11    3 C10  C12  C14
CONECT      C12    3 N11  N13  C8
CONECT      N13    2 C4   C12
CONECT      C8     3 C9   C12  N7
CONECT      N7     2 C5   C8
CONECT      C14    3 N11  C19  C15
CONECT      C19    3 C14  C18  H9
CONECT      C18    3 C19  C17  H10
CONECT      C17    3 C18  C16  H11
CONECT      C16    3 C17  C15  O30
CONECT      C15    3 C14  C16  H12
CONECT      O30    2 C16  C35
CONECT      C35    4 O30  H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 N24
CONECT      H6     1 N24
CONECT      H7     1 N21
CONECT      H8     1 N21
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C15
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C35
END   
HET    25Q             40
HETNAM     25Q 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin
HETNAM   2 25Q e-3-carboxamide
FORMUL      25Q    C18 H15 N5 O2

RESIDUE   25R     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C2   H7   H7A  H7B
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    25R             16
HETNAM     25R 2,5-dimethylpyrazine
FORMUL      25R    C6 H8 N2

RESIDUE   25S     73
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   C6
CONECT      N1     3 C5   C4   H1
CONECT      C4     3 N1   C3   C
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N    H2
CONECT      N      2 C2   C1
CONECT      C1     3 N    C    HA
CONECT      C      3 C4   C1   H
CONECT      C6     4 C5   C24  N2   H6
CONECT      C24    4 C6   C25 H241 H242
CONECT      C25    3 C24  C28  C26
CONECT      C28    3 C25  C29  C27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C27  H32
CONECT      C27    3 C28  C32  N5
CONECT      N5     3 C27  C26  H5
CONECT      C26    3 C25  N5   H26
CONECT      N2     3 C6   C7   HB
CONECT      C7     3 N2   O    C8
CONECT      O      1 C7
CONECT      C8     3 C7   C23  C9
CONECT      C23    3 C8   F2   C22
CONECT      F2     1 C23
CONECT      C22    3 C23  C11  H22
CONECT      C11    3 C22  C10  N3
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      N3     3 C11  C21  C12
CONECT      C21    4 N3   C20 H211 H212
CONECT      C20    4 C21  N4  H201 H202
CONECT      N4     3 C20  C13  C14
CONECT      C13    4 N4   C12 H131 H132
CONECT      C12    4 N3   C13 H121 H122
CONECT      C14    3 N4   C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  F1   C16
CONECT      F1     1 C17
CONECT      C16    3 C17  F    C15
CONECT      F      1 C16
CONECT      C15    3 C14  C16  H15
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      HA     1 C1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HB     1 N2
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT      H10    1 C10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H18    1 C18
END   
HET    25S             73
HETNAM     25S (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)pro
HETNAM   2 25S pan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fl
HETNAM   3 25S uorobenzamide
FORMUL      25S    C33 H29 F3 N6 O2

RESIDUE   25T     14
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   CM
CONECT      N      3 C2   HN1  HN2
CONECT      CM     4 C5   HM1  HM2  HM3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    25T             14
HETNAM     25T 2-AMINO-5-METHYLTHIAZOLE
FORMUL      25T    C4 H7 N2 S1 1+

RESIDUE   25U     43
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    4 CAA  C4   H4   H5
CONECT      C4     3 CAO  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAD  N1
CONECT      NAD    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAF
CONECT      CAF    2 C5   CAG
CONECT      CAG    2 CAF  CBB
CONECT      CBB    4 CAG  CAY  H10  H11
CONECT      CAY    3 CBB  CAN  CAM
CONECT      CAN    3 CAY  CAX  H12
CONECT      CAM    3 CAY  CAV  H13
CONECT      CAV    3 CAM  CAL  H14
CONECT      CAL    3 CAV  CAX  H15
CONECT      CAX    3 CAN  CAL  CAW
CONECT      CAW    3 CAX  CAJ  CAK
CONECT      CAJ    3 CAW  NAO  H16
CONECT      NAO    2 CAJ  CAI
CONECT      CAI    3 NAO  NAP  H17
CONECT      NAP    2 CAI  CAK
CONECT      CAK    3 CAW  NAP  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAD
CONECT      H7     1 NAD
CONECT      H8     1 NAE
CONECT      H9     1 NAE
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAV
CONECT      H15    1 CAL
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 CAK
END   
HET    25U             43
HETNAM     25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}p
HETNAM   2 25U yrimidine-2,4-diamine
FORMUL      25U    C19 H18 N6

RESIDUE   25V     38
CONECT      O1     1 C1
CONECT      C1     3 O1   C    N
CONECT      C      4 C1   H1   H2   H3
CONECT      N      3 C1   C2   H4
CONECT      C2     3 N    C17  C3
CONECT      C17    3 C2   C16  H5
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C16  C4   H7
CONECT      C4     3 C15  C3   C5
CONECT      C3     3 C2   C4   H8
CONECT      C5     3 C4   C14  C6
CONECT      C14    3 C5   C13  C9
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      C9     3 C14  C10  N1
CONECT      N1     3 C9   O    C7
CONECT      O      1 N1
CONECT      C7     3 N1   C8   C6
CONECT      C8     4 C7   H14  H15  H16
CONECT      C6     3 C5   C7   H17
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C3
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C6
END   
HET    25V             38
HETNAM     25V N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
FORMUL      25V    C18 H16 N2 O2

RESIDUE   25W     24
CONECT      O1     2 C3   H1
CONECT      O2     2 C4   H2
CONECT      O3     2 C5   H3
CONECT      C5     4 O3   C    C4   H4
CONECT      C      4 C5   N    C1   H5
CONECT      N      3 C    H6   H7
CONECT      C4     4 O2   C5   C3   H9
CONECT      C3     4 O1   C4   C2   H10
CONECT      C2     4 C3   O    C1   H11
CONECT      O      2 C2   H12
CONECT      C1     4 C    C2   H13  H14
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C5
CONECT      H5     1 C
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 O
CONECT      H13    1 C1
CONECT      H14    1 C1
END   
HET    25W             24
HETNAM     25W (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
FORMUL      25W    C6 H13 N1 O4

RESIDUE   25X     23
CONECT      O2     1 S
CONECT      S      4 O2   O1   N2   N1
CONECT      O1     1 S
CONECT      N2     3 S    H1   H2
CONECT      N1     3 S    C3   H3
CONECT      C3     4 N1   C1   H4   H5
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C3
END   
HET    25X             23
HETNAM     25X 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane
FORMUL      25X    C3 H5 B10 N2 O2 S1

RESIDUE   25Y     23
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N2   N1
CONECT      O1     1 S1
CONECT      N2     3 S1   H1   H2
CONECT      N1     3 S1   C3   H3
CONECT      C3     4 N1   C1   H4   H5
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C3
END   
HET    25Y             23
HETNAM     25Y 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane
FORMUL      25Y    C3 H5 B10 N2 O2 S1

RESIDUE   25Z     37
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C7
CONECT      N1     2 C10  C11
CONECT      O1     1 C8
CONECT      S1     2 C9   C10
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C7
CONECT      N2     3 C10  C12  HN2
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C7
CONECT      N3     3 C11  HN3 HN3A
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 F1   C2   F2   F3
CONECT      C8     3 O1   C4   C9
CONECT      C9     3 S1   C8   C11
CONECT      C10    3 N1   S1   N2
CONECT      C11    3 N1   N3   C9
CONECT      C12    3 N2   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    25Z             37
HETNAM     25Z [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoro
HETNAM   2 25Z methyl)phenyl]methanone
FORMUL      25Z    C17 H12 F3 N3 O1 S1

RESIDUE   260     15
CONECT     BRAC    1 CAG
CONECT      CAG    4BRAC  CAJ HAG1 HAG2
CONECT      CAJ    3 CAG  CAH  CAI
CONECT      CAH    3 CAJ  FAA  CAE
CONECT      FAA    1 CAH
CONECT      CAE    3 CAH  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAI  HAF
CONECT      CAI    3 CAJ  CAF  FAB
CONECT      FAB    1 CAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    260             15
HETNAM     260 2-(bromomethyl)-1,3-difluorobenzene
FORMUL      260    C7 H5 Br1 F2

RESIDUE   261     20
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAG    4 CAA  OAH HAG1 HAG2
CONECT      OAH    2 CAG  CAJ
CONECT      CAJ    3 OAH  CAF  CAI
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAI    3 CAJ  CAE  OAB
CONECT      OAB    2 CAI  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAB    1 OAB
END   
HET    261             20
HETNAM     261 2-ethoxyphenol
FORMUL      261    C8 H10 O2

RESIDUE   262     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O12  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O14
CONECT      O10    2 P9   H10
CONECT      O11    2 P9   H11
CONECT      O14    1 P9
CONECT      O12    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
END   
HET    262             20
HETSYN     262 RU78262
HETNAM     262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE
FORMUL      262    C7 H7 O5 P1

RESIDUE   263     20
CONECT      C4     3 C14  C7   H4
CONECT      C14    3 C4   C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C11  H6
CONECT      C11    3 C6   C7   H11
CONECT      C7     3 C4   C11  C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      C13    4 C14  N1  H131 H132
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    263             20
HETNAM     263 1-(azidomethyl)-3-methylbenzene
FORMUL      263    C8 H9 N3

RESIDUE   264     18
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAF  CAG  NAI
CONECT      NAI    3 CAJ  CAH  HAI
CONECT      CAH    4 NAI  CAB HAH1 HAH2
CONECT      CAB    2 CAH  NAA
CONECT      NAA    1 CAB
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 NAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
END   
HET    264             18
HETNAM     264 (phenylamino)acetonitrile
FORMUL      264    C8 H8 N2

RESIDUE   265     11
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  SAF  HAD
CONECT      SAF    2 CAD  CAG
CONECT      CAG    3 CAE  SAF  NAH
CONECT      NAH    3 CAG  OAB  OAA
CONECT      OAB    1 NAH
CONECT      OAA    1 NAH
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
END   
HET    265             11
HETNAM     265 2-nitrothiophene
FORMUL      265    C4 H3 N1 O2 S1

RESIDUE   266     19
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  SAG HAE1 HAE2
CONECT      SAG    2 CAE  CAF
CONECT      CAF    4 SAG  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    266             19
HETNAM     266 2-(propylsulfanyl)ethanol
FORMUL      266    C5 H12 O1 S1

RESIDUE   267     20
CONECT      C4     3 C14  C7   H4
CONECT      C14    3 C4   C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C11  H6
CONECT      C11    3 C6   C7   H11
CONECT      C7     3 C4   C11  C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      C13    4 C14  N1  H131 H132
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    267             20
HETNAM     267 1-(azidomethyl)-3-methylbenzene
FORMUL      267    C8 H9 N3

RESIDUE   268     20
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAE  CAF  OAI
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    4 OAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  OAA HAG1 HAG2
CONECT      OAA    2 CAG  HAA
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAA    1 OAA
END   
HET    268             20
HETNAM     268 2-phenoxyethanol
FORMUL      268    C8 H10 O2

RESIDUE   269     22
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAF  CAG  CAK
CONECT      CAK    4 CAJ  OAA  CAI  HAK
CONECT      OAA    2 CAK  HAA
CONECT      CAI    4 CAK  CAH HAI1 HAI2
CONECT      CAH    4 CAI CLAB HAH1 HAH2
CONECT     CLAB    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAA    1 OAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
END   
HET    269             22
HETNAM     269 (1R)-3-chloro-1-phenylpropan-1-ol
FORMUL      269    C9 H11 Cl1 O1

RESIDUE   26A     38
CONECT      C10    4 N6  H101 H102 H103
CONECT      N6     3 C10  C9   C6
CONECT      C9     4 N6   H91  H92  H93
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    26A             38
HETNAM     26A 6N-DIMETHYLADENOSINE
FORMUL      26A    C12 H17 N5 O4

RESIDUE   26B     72
CONECT      N      3 CA   C8   HN
CONECT      CA     4 N    C    C2   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 CA   C1   O3   H2
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      C7     4 C4   H7   H7A  H7B
CONECT      C8     3 N    O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C10  C18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    3 N23  C25  C31
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C24  C30  C32
CONECT      C32    4 C31  H32 H32A H32B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     HN20    1 N20
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    26B             72
HETNAM     26B O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a
HETNAM   2 26B mino}naphthalen-2-yl)carbonyl]-L-threonine
FORMUL      26B    C29 H35 N3 O5

RESIDUE   26C     25
CONECT      O17    1 C15
CONECT      C15    3 O17  O16  C6
CONECT      O16    2 C15  H16
CONECT      C6     3 C15  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C3   C12  C8
CONECT      C12    3 C7   F2   C11
CONECT      F2     1 C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   F1
CONECT      F1     1 C8
CONECT      H16    1 O16
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    26C             25
HETNAM     26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      26C    C13 H8 F2 O2

RESIDUE   26D     15
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   N3   C5
CONECT      N3     2 C3   C2
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 N3   C4   N2
CONECT      N2     3 C2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    26D             15
HETNAM     26D PYRIDINE-2,6-DIAMINE
FORMUL      26D    C5 H7 N3

RESIDUE   26E     22
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N2   N1
CONECT      O1     1 S1
CONECT      N2     3 S1   H1   H2
CONECT      N1     3 S1   C3   H3
CONECT      C3     4 N1   C7   H4   H5
CONECT      B11    4 C7   B6   B2   B10
CONECT      B10    4 B11  B6   B5   B9
CONECT      B9     4 B5   B10  B4   C8
CONECT      C8     4 C7   B3   B9   B4
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C3
END   
HET    26E             22
HETNAM     26E 7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane
FORMUL      26E    C3 H5 B9 N2 O2 S1

RESIDUE   26F     70
CONECT      C1     3 C3   C10  H1
CONECT      C2     3 C4   C10  H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C11  H4
CONECT      C5     3 C7   C12  H5
CONECT      C6     3 C8   C12  H6
CONECT      C7     3 C5   C13  H7
CONECT      C8     3 C6   C13  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C1   C2   C25
CONECT      C11    3 C3   C4   O35
CONECT      C12    3 C5   C6   O36
CONECT      C13    3 C7   C8   S42
CONECT      C14    3 C9   N27  N29
CONECT      C15    3 C9   N28  O37
CONECT      C16    3 N27  N28  O38
CONECT      C17    3 C21  N31  O32
CONECT      C18    4 C19  N29  H18 H18A
CONECT      C19    4 C18  N30  H19 H19A
CONECT      C20    4 C21  N29  H20 H20A
CONECT      C21    4 C17  C20  N30  H21
CONECT      C22    4 O35  H22 H22A H22B
CONECT      C23    4 O37  H23 H23A H23B
CONECT      C24    4 O38  H24 H24A H24B
CONECT      C25    4 C10  N31  H25 H25A
CONECT      C26    4 O36  F39  F40  F41
CONECT      N27    2 C14  C16
CONECT      N28    2 C15  C16
CONECT      N29    3 C14  C18  C20
CONECT      N30    3 C19  C21  S42
CONECT      N31    3 C17  C25 HN31
CONECT      O32    1 C17
CONECT      O33    1 S42
CONECT      O34    1 S42
CONECT      O35    2 C11  C22
CONECT      O36    2 C12  C26
CONECT      O37    2 C15  C23
CONECT      O38    2 C16  C24
CONECT      F39    1 C26
CONECT      F40    1 C26
CONECT      F41    1 C26
CONECT      S42    4 C13  N30  O33  O34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN31    1 N31
END   
HET    26F             70
HETNAM     26F (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl
HETNAM   2 26F )-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-
HETNAM   3 26F carboxamide
FORMUL      26F    C26 H28 F3 N5 O7 S1

RESIDUE   26G     35
CONECT      CM2    4 C2A  H1   H2   H3
CONECT      N4A    3 C4A  H4   H5
CONECT      C02    4 C6   O31  H6   H7
CONECT      C6     4 C02  C5   H8   H9
CONECT      C2     3 C01  C30  H10
CONECT      C5     3 C6   C4   C28
CONECT      C4     3 C5   C01  H11
CONECT      C01    3 C2   C4   C7A
CONECT      C7A    4 C01  C5A  H12  H13
CONECT      C4A    3 N4A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 CM2  N3A  N1A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H14
CONECT      C5A    3 C7A  C4A  C6A
CONECT      C28    3 C5   C30  H15
CONECT      C30    3 C2   C28  H16
CONECT      O31    2 C02  H17
CONECT      H1     1 CM2
CONECT      H2     1 CM2
CONECT      H3     1 CM2
CONECT      H4     1 N4A
CONECT      H5     1 N4A
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C2
CONECT      H11    1 C4
CONECT      H12    1 C7A
CONECT      H13    1 C7A
CONECT      H14    1 C6A
CONECT      H15    1 C28
CONECT      H16    1 C30
CONECT      H17    1 O31
END   
HET    26G             35
HETNAM     26G 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}eth
HETNAM   2 26G anol
FORMUL      26G    C14 H17 N3 O1

RESIDUE   26J     55
CONECT      NBE    3 OAE  CAX  H1
CONECT      OAE    2 NBE  H2
CONECT      CAX    3 NBE  CBB  CAJ
CONECT      CBB    3 CAX  SAV  CBA
CONECT      SAV    2 CBB  CAY
CONECT      CAY    3 SAV  NAR  NBF
CONECT      NAR    2 CAY  CAZ
CONECT      CAZ    3 NAR  OAD  CBA
CONECT      OAD    1 CAZ
CONECT      CBA    3 CBB  CAZ  CAK
CONECT      CAK    3 CBA  CAW  H3
CONECT      CAW    3 CAK  CBG  CAJ
CONECT      CBG    4 CAW  FAG  FAH  FAF
CONECT      FAG    1 CBG
CONECT      FAH    1 CBG
CONECT      FAF    1 CBG
CONECT      CAJ    3 CAX  CAW  H4
CONECT      NBF    3 CAY  CAM  CAL
CONECT      CAM    4 NBF  CAO  H5   H6
CONECT      CAO    4 CAM  NBH  H7   H8
CONECT      NBH    3 CAO  CAN  C30
CONECT      CAN    4 NBH  CAL  H10  H11
CONECT      CAL    4 NBF  CAN  H12  H13
CONECT      C30    4 NBH  C31  H14  H15
CONECT      C31    4 C30  C32  C36  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  C34  H19  H20
CONECT      C34    4 C33  C35  H21  H22
CONECT      C35    4 C34  C36  H23  H24
CONECT      C36    4 C31  C35  H25  H26
CONECT      H1     1 NBE
CONECT      H2     1 OAE
CONECT      H3     1 CAK
CONECT      H4     1 CAJ
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C36
END   
HET    26J             55
HETNAM     26J 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifl
HETNAM   2 26J uoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
FORMUL      26J    C20 H25 F3 N4 O2 S1

RESIDUE   26K     37
CONECT      N1     3 C2   C1   C3
CONECT      N3     3 C7   C8   N6
CONECT      C4     4 C3   N2   H2   H3
CONECT      C5     3 C6   N2   N7
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N3   C6   H5
CONECT      C8     3 N3   N7   C9
CONECT      C10    3 C9   C12  C11
CONECT      C13    3 C9   N6   H6
CONECT      C2     4 N1   H7   H8   H9
CONECT      C1     4 N1   H10  H11  H12
CONECT      C3     4 N1   C4   H13  H14
CONECT      N2     3 C4   C5   H15
CONECT      N7     2 C5   C8
CONECT      C9     3 C8   C10  C13
CONECT      C12    3 C10  N5   H16
CONECT      N5     3 C12  N4   H17
CONECT      N4     2 N5   C11
CONECT      C11    3 C10  N4   H18
CONECT      N6     2 N3   C13
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N2
CONECT      H16    1 C12
CONECT      H17    1 N5
CONECT      H18    1 C11
END   
HET    26K             37
HETNAM     26K N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyri
HETNAM   2 26K midin-5-yl]ethane-1,2-diamine
FORMUL      26K    C13 H17 N7

RESIDUE   26L     50
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C6   C2   H4
CONECT      C6     4 C1   C5   N2   H5
CONECT      C5     4 C6   C4   H6   H7
CONECT      C4     4 C5   C3   H8   H9
CONECT      C3     4 C4   C2   H10  H11
CONECT      C2     4 C1   C3   H12  H13
CONECT      N2     3 C6   C7   H14
CONECT      C7     3 N2   C22  N3
CONECT      C22    3 C7   C21  H15
CONECT      C21    3 C22  N5   H16
CONECT      N5     3 C21  C8   N4
CONECT      C8     3 N5   N3   C9
CONECT      N3     2 C7   C8
CONECT      N4     2 N5   C20
CONECT      C20    3 N4   C9   H17
CONECT      C9     3 C8   C20  C10
CONECT      C10    3 C9   C19  C11
CONECT      C19    3 C10  C18  H18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C12  C16
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C10  C12  H20
CONECT      C16    3 C17  C15  H21
CONECT      C15    3 C16  C14  H22
CONECT      C14    3 C15  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C1
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 N2
CONECT      H15    1 C22
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C11
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C13
END   
HET    26L             50
HETNAM     26L (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-
HETNAM   2 26L 5-yl]cyclohexane-1,2-diamine
FORMUL      26L    C22 H23 N5

RESIDUE   26M     51
CONECT      C17    3 C16  C12  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C17  C13  C9
CONECT      C9     3 C12  C8   C10
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C6   H9
CONECT      C6     3 C7   C11  O5
CONECT      O5     2 C6   C4
CONECT      C4     4 O5   C2   H10  H11
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H12
CONECT      C1'    4 N1   O5'  C2'  H13
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H14
CONECT      C6'    4 C5'  O6'  H15  H16
CONECT      O6'    2 C6'  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  H19
CONECT      C3'    4 C4'  O3'  C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      C2'    4 C1'  C3'  O2'  H22
CONECT      O2'    2 C2'  H23
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 N1
CONECT      H13    1 C1'
CONECT      H14    1 C5'
CONECT      H15    1 C6'
CONECT      H16    1 C6'
CONECT      H17    1 O6'
CONECT      H18    1 C4'
CONECT      H19    1 O4'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
END   
HET    26M             51
HETNAM     26M N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
FORMUL      26M    C20 H23 N1 O7

RESIDUE   26N     76
CONECT      C      3 C1   C4   H
CONECT      F      1 C18
CONECT      N      2 C1   C2
CONECT      O      1 C7
CONECT      C1     3 C    N    H1
CONECT      F1     1 C18
CONECT      N1     3 C4   C5   HN1
CONECT      O1     1 C5
CONECT      C2     3 N    C3   H2
CONECT      F2     1 C18
CONECT      N2     3 C6   C7   HN2
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C24
CONECT      N3     3 C11  C12  C22
CONECT      C4     3 C    N1   C3
CONECT      N4     3 C13  C14  C21
CONECT      C5     3 N1   O1   C6
CONECT      N5     3 C27  C28  HN5
CONECT      C6     4 N2   C5   C25  H6
CONECT      C7     3 O    N2   C8
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N3   C10  C23
CONECT      C12    4 N3   C13  H12 H12A
CONECT      C13    4 N4   C12  H13 H13A
CONECT      C14    3 N4   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 F    F1   F2   C17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    4 N4   C22  H21 H21A
CONECT      C22    4 N3   C21  H22 H22A
CONECT      C23    3 C11  C24  H23
CONECT      C24    3 F3   C8   C23
CONECT      C25    4 C6   C26  H25 H25A
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 N5   C26  H27
CONECT      C28    3 N5   C29  C33
CONECT      C29    3 C26  C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    26N             76
HETNAM     26N Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]pipera
HETNAM   2 26N zin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
FORMUL      26N    C34 H30 F4 N6 O2

RESIDUE   26O     43
CONECT      C1     4 C2   O5   NAL  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      NAL    3 C1   CAM HNAL
CONECT      CAM    3 NAL  NAN  SAO
CONECT      NAN    3 CAM  NAP HNAN
CONECT      SAO    1 CAM
CONECT      NAP    2 NAN  CAQ
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  OAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAR  CAV  HAW
CONECT      OAX    2 CAS HOAX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HNAL    1 NAL
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HOAX    1 OAX
END   
HET    26O             43
HETSYN     26O 2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 26O icarbazone; N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hy
HETSYN   3 26O drazino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2
HETSYN   4 26O -[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)
HETSYN   5 26O -D-glucosylamine; N-({(2E)-2-[(2-hydroxyphenyl)methylid
HETSYN   6 26O ene]hydrazino}carbonothioyl)-glucosylamine
HETNAM     26O N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carb
HETNAM   2 26O onothioyl)-beta-D-glucopyranosylamine
FORMUL      26O    C14 H19 N3 O6 S1

RESIDUE   26P     24
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   HOC
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO
CONECT      HOC    1 O12
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO     1 O72
END   
HET    26P             24
HETNAM     26P 2-AMINO-6-OXOPIMELIC ACID
FORMUL      26P    C7 H11 N1 O5

RESIDUE   26Q     51
CONECT      C17    3 C16  C12  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C17  C13  C9
CONECT      C9     3 C12  C8   C10
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C6   H9
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C5   C2   H11
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H12
CONECT      C1'    4 N1   O5'  C2'  H13
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H14
CONECT      C6'    4 C5'  O6'  H15  H16
CONECT      O6'    2 C6'  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  H19
CONECT      C3'    4 C4'  O3'  C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      C2'    4 C1'  C3'  O2'  H22
CONECT      O2'    2 C2'  H23
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 N1
CONECT      H13    1 C1'
CONECT      H14    1 C5'
CONECT      H15    1 C6'
CONECT      H16    1 C6'
CONECT      H17    1 O6'
CONECT      H18    1 C4'
CONECT      H19    1 O4'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
END   
HET    26Q             51
HETNAM     26Q N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyra
HETNAM   2 26Q nosylamine
FORMUL      26Q    C21 H23 N1 O6

RESIDUE   26R     55
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C15  C10  H4
CONECT      C15    4 C13  H5   H6   H7
CONECT      C10    3 C13  C9   C11
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C7   H11
CONECT      C7     3 C8   C12  C6
CONECT      C6     4 C7   C4   H12  H13
CONECT      C4     4 C6   C5   C2   H14
CONECT      C5     4 C4   H15  H16  H17
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H18
CONECT      C1'    4 N1   O5'  C2'  H19
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H20
CONECT      C6'    4 C5'  O6'  H21  H22
CONECT      O6'    2 C6'  H23
CONECT      C4'    4 C5'  O4'  C3'  H24
CONECT      O4'    2 C4'  H25
CONECT      C3'    4 C4'  O3'  C2'  H26
CONECT      O3'    2 C3'  H27
CONECT      C2'    4 C1'  C3'  O2'  H28
CONECT      O2'    2 C2'  H29
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 N1
CONECT      H19    1 C1'
CONECT      H20    1 C5'
CONECT      H21    1 C6'
CONECT      H22    1 C6'
CONECT      H23    1 O6'
CONECT      H24    1 C4'
CONECT      H25    1 O4'
CONECT      H26    1 C3'
CONECT      H27    1 O3'
CONECT      H28    1 C2'
CONECT      H29    1 O2'
END   
HET    26R             55
HETNAM     26R N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-be
HETNAM   2 26R ta-D-glucopyranosylamine
FORMUL      26R    C19 H29 N1 O6

RESIDUE   26S     72
CONECT      C1     3 C5   C11  H1
CONECT      C2     3 C6   C11  H2
CONECT      C3     3 C7   C10  H3
CONECT      C4     3 C8   C10  H4
CONECT      C5     3 C1   C12  H5
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C4   C13  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C3   C4   C26
CONECT      C11    3 C1   C2   C27
CONECT      C12    3 C5   C6   O36
CONECT      C13    3 C7   C8   S39
CONECT      C14    3 C9   N28  N30
CONECT      C15    3 C9   N29  O37
CONECT      C16    3 N28  N29  O38
CONECT      C17    3 C21  N32  O33
CONECT      C18    4 C19  N30  H18 H18A
CONECT      C19    4 C18  N31  H19 H19A
CONECT      C20    4 C21  N30  H20 H20A
CONECT      C21    4 C17  C20  N31  H21
CONECT      C22    4 C26  H22 H22A H22B
CONECT      C23    4 O36  H23 H23A H23B
CONECT      C24    4 O37  H24 H24A H24B
CONECT      C25    4 O38  H25 H25A H25B
CONECT      C26    4 C10  C22  H26 H26A
CONECT      C27    4 C11  N32  H27 H27A
CONECT      N28    2 C14  C16
CONECT      N29    2 C15  C16
CONECT      N30    3 C14  C18  C20
CONECT      N31    3 C19  C21  S39
CONECT      N32    3 C17  C27 HN32
CONECT      O33    1 C17
CONECT      O34    1 S39
CONECT      O35    1 S39
CONECT      O36    2 C12  C23
CONECT      O37    2 C15  C24
CONECT      O38    2 C16  C25
CONECT      S39    4 C13  N31  O34  O35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN32    1 N32
END   
HET    26S             72
HETNAM     26S (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)
HETNAM   2 26S sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
FORMUL      26S    C27 H33 N5 O6 S1

RESIDUE   26T     22
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  O13
CONECT      C03    4 C02  C04  O12  H4
CONECT      C04    3 C03  C05  O11
CONECT      C05    4 C04  O06  H5   H6
CONECT      O06    2 C05  P07
CONECT      P07    4 O06  O08  O09  O10
CONECT      O08    2 P07  H7
CONECT      O09    2 P07  H8
CONECT      O10    1 P07
CONECT      O11    1 C04
CONECT      O12    2 C03  H9
CONECT      O13    1 C02
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C05
xxCONECT      H7     1 O08
xxCONECT      H8     1 O09
CONECT      H9     1 O12
END   
HET    26T             22
HETNAM     26T (3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate
FORMUL      26T    C5 H9 O7 P1

RESIDUE   26U     53
CONECT      C15    4 C33  C14  H15 H15A
CONECT      C33    4 C15  C17  H33 H33A
CONECT      C17    4 C33  C12  C49  H17
CONECT      C12    4 C17  H12 H12A H12B
CONECT      C49    4 C17  H49 H49A H49B
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    26U             53
HETNAM     26U N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-proli
HETNAM   2 26U namide
FORMUL      26U    C19 H28 N4 O2

RESIDUE   26V     56
CONECT      C12    3 C11  C7   H1
CONECT      C11    3 C12  C16  C10
CONECT      C16    4 C11  C15  H2   H3
CONECT      C15    4 C16  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H7
CONECT      C13    4 C14  C10  H8   H9
CONECT      C10    3 C11  C13  C9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C12  C8   C6
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   C4   H14  H15
CONECT      C4     4 C5   C2   H16  H17
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H18
CONECT      C1'    4 N1   O5'  C2'  H19
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H20
CONECT      C6'    4 C5'  O6'  H21  H22
CONECT      O6'    2 C6'  H23
CONECT      C4'    4 C5'  O4'  C3'  H24
CONECT      O4'    2 C4'  H25
CONECT      C3'    4 C4'  O3'  C2'  H26
CONECT      O3'    2 C3'  H27
CONECT      C2'    4 C1'  C3'  O2'  H28
CONECT      O2'    2 C2'  H29
CONECT      H1     1 C12
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 N1
CONECT      H19    1 C1'
CONECT      H20    1 C5'
CONECT      H21    1 C6'
CONECT      H22    1 C6'
CONECT      H23    1 O6'
CONECT      H24    1 C4'
CONECT      H25    1 O4'
CONECT      H26    1 C3'
CONECT      H27    1 O3'
CONECT      H28    1 C2'
CONECT      H29    1 O2'
END   
HET    26V             56
HETNAM     26V N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-
HETNAM   2 26V D-glucopyranosylamine
FORMUL      26V    C20 H29 N1 O6

RESIDUE   26W     52
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C10  H4   H5
CONECT      C10    3 C13  C11  C9
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C7   H7
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H9
CONECT      C7     3 C12  C8   C5
CONECT      C5     4 C7   C6   C4   H10
CONECT      C6     4 C5   H11  H12  H13
CONECT      C4     4 C5   C2   H14  H15
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H16
CONECT      C1'    4 N1   O5'  C2'  H17
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H18
CONECT      C6'    4 C5'  O6'  H19  H20
CONECT      O6'    2 C6'  H21
CONECT      C4'    4 C5'  O4'  C3'  H22
CONECT      O4'    2 C4'  H23
CONECT      C3'    4 C4'  O3'  C2'  H24
CONECT      O3'    2 C3'  H25
CONECT      C2'    4 C1'  C3'  O2'  H26
CONECT      O2'    2 C2'  H27
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 N1
CONECT      H17    1 C1'
CONECT      H18    1 C5'
CONECT      H19    1 C6'
CONECT      H20    1 C6'
CONECT      H21    1 O6'
CONECT      H22    1 C4'
CONECT      H23    1 O4'
CONECT      H24    1 C3'
CONECT      H25    1 O3'
CONECT      H26    1 C2'
CONECT      H27    1 O2'
END   
HET    26W             52
HETNAM     26W N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosy
HETNAM   2 26W lamine
FORMUL      26W    C18 H27 N1 O6

RESIDUE   26Y     50
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C15  C10  H4
CONECT      C15    4 C13  H5   H6   H7
CONECT      C10    3 C13  C9   C11
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C7   H11
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   C4   H12
CONECT      C4     3 C6   C2   H13
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H14
CONECT      C1'    4 N1   O5'  C2'  H15
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H16
CONECT      C6'    4 C5'  O6'  H17  H18
CONECT      O6'    2 C6'  H19
CONECT      C4'    4 C5'  O4'  C3'  H20
CONECT      O4'    2 C4'  H21
CONECT      C3'    4 C4'  O3'  C2'  H22
CONECT      O3'    2 C3'  H23
CONECT      C2'    4 C1'  C3'  O2'  H24
CONECT      O2'    2 C2'  H25
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C6
CONECT      H13    1 C4
CONECT      H14    1 N1
CONECT      H15    1 C1'
CONECT      H16    1 C5'
CONECT      H17    1 C6'
CONECT      H18    1 C6'
CONECT      H19    1 O6'
CONECT      H20    1 C4'
CONECT      H21    1 O4'
CONECT      H22    1 C3'
CONECT      H23    1 O3'
CONECT      H24    1 C2'
CONECT      H25    1 O2'
END   
HET    26Y             50
HETNAM     26Y N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-g
HETNAM   2 26Y lucopyranosylamine
FORMUL      26Y    C18 H25 N1 O6

RESIDUE   26Z     41
CONECT      N01    2 C07  C08
CONECT      N02    3 C08  C09 HN02
CONECT      N03    3 C07 HN03 HN0A
CONECT      N04    3 C15 HN04 HN0B
CONECT      N05    3 S26 HN05 HN0C
CONECT      C06    3 C07  C10  S25
CONECT      C07    3 N01  N03  C06
CONECT      C08    3 N01  N02  S25
CONECT      C09    3 N02  C17  C21
CONECT      C10    3 C06  C11  O22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N04  C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C09  C20  H21
CONECT      O22    1 C10
CONECT      O23    1 S26
CONECT      O24    1 S26
CONECT      S25    2 C06  C08
CONECT      S26    4 N05  C19  O23  O24
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT     HN05    1 N05
CONECT     HN0C    1 N05
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    26Z             41
HETNAM     26Z 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}b
HETNAM   2 26Z enzenesulfonamide
FORMUL      26Z    C16 H15 N5 O3 S2

RESIDUE   270     17
CONECT      N1     2 C1   C2
CONECT      C1     4 N1   N3   N2   H1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N3
CONECT      N3     2 C1   C7
CONECT      N2     3 C1   H21  H22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    270             17
HETSYN     270 ZK-800270
HETNAM     270 2H-BENZOIMIDAZOL-2-YLAMINE
FORMUL      270    C7 H7 N3

RESIDUE   271     20
CONECT      N03    3 C04  C23  H03
CONECT      C04    4 N03 H041 H042 H043
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H03    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    271             20
HETNAM     271 N-methyl-1-phenylmethanamine
FORMUL      271    C8 H11 N1

RESIDUE   272     27
CONECT      C1     3 C2   C6   O24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C3   N11
CONECT      N11    2 O10  C12
CONECT      C12    3 C4   N11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O22    2 C16  H22
CONECT      O23    2 C14  H23
CONECT      O24    2 C1   H24
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 O22
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    272             27
HETNAM     272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
FORMUL      272    C13 H9 N1 O4

RESIDUE   273     20
CONECT      C1     4 C2   C5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     3 C5   N7   N8
CONECT      N7     3 C6   H71  H72
CONECT      N8     2 C6   H8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 N8
END   
HET    273             20
HETNAM     273 cyclopentanecarboximidamide
FORMUL      273    C6 H12 N2

RESIDUE   274     69
CONECT      C22    3 O4   C19  N4
CONECT      O4     1 C22
CONECT      C19    3 C22  C18  C20
CONECT      C18    3 C19  C21  C17
CONECT      C21    4 C18 H211 H212 H213
CONECT      C20    3 C19  C23  N3
CONECT      C23    4 C20 H231 H232 H233
CONECT      N3     3 C20  C17  H3
CONECT      C17    3 C18  N3   C16
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C12  C15
CONECT      C12    3 C14  C9   C13
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 C14  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C15  C13  H2
CONECT      C13    3 C12  N2   C11
CONECT      C11    3 C13  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C9   C10  S1
CONECT      S1     4 C8   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   C3
CONECT      C7     4 N1  H7C1 H7C2 H7C3
CONECT      C3     3 N1   C1   C6
CONECT      C1     3 C3   C2   H1
CONECT      C2     3 C1   CL1  C4
CONECT      CL1    1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      C24    4 C27  N4  H241 H242
CONECT      C27    4 C24  N5  H271 H272
CONECT      N5     3 C27  C28  C26
CONECT      C28    4 N5  H281 H282 H283
CONECT      C26    4 N5   C25 H261 H262
CONECT      C25    4 C26  N4  H251 H252
CONECT      N4     3 C22  C24  C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    274             69
HETSYN     274 MET KINASE INHIBITOR
HETNAM     274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI
HETNAM   2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH
HETNAM   3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE
FORMUL      274    C28 H30 Cl1 N5 O4 S1

RESIDUE   275     20
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C7
CONECT      N6     3 C5   H61  H62
CONECT      C7     3 C5   N8   H7
CONECT      N8     3 C2   C7   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    275             20
HETNAM     275 5-amino-1,2-dimethylpyridinium
FORMUL      275    C7 H11 N2 1+

RESIDUE   276     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O17
CONECT      C10    3 C4   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12 H131 H132 H133
CONECT      O17    2 C6   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N27
CONECT      C21    3 C20  C22  N29
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N27    3 C20  C28 HN27
CONECT      C28    3 N27  N29  N32
CONECT      N29    2 C21  C28
CONECT      N32    3 C28  C33 HN32
CONECT      C33    3 N32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C43
CONECT      C36    3 C35  C37 CL44
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C43    4 C35  F45  F46  F47
CONECT     CL44    1 C36
CONECT      F45    1 C43
CONECT      F46    1 C43
CONECT      F47    1 C43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    276             47
HETNAM     276 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-be
HETNAM   2 276 nzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
FORMUL      276    C21 H15 Cl1 F3 N5 O2

RESIDUE   277     53
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C15  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   N20  H6
CONECT      C15    4 C3   C17  C35  H15
CONECT      C17    4 C15  C18  N33  H17
CONECT      C18    3 C17  N19  O32
CONECT      N19    3 C18  C42  C45
CONECT      N20    3 C6   C22  C23
CONECT      C22    3 N20  C27  O31
CONECT      C23    4 N20 H231 H232 H233
CONECT      C27    4 C22 H271 H272 H273
CONECT      O31    1 C22
CONECT      O32    1 C18
CONECT      N33    3 C17 H331 H332
CONECT      C35    4 C15 H351 H352 H353
CONECT      C42    4 N19  C43 H421 H422
CONECT      C43    4 C42  C44  F52  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 N19  C44 H451 H452
CONECT      F52    1 C43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
END   
HET    277             53
HETNAM     277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-
HETNAM   2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID
HETNAM   3 277 E
FORMUL      277    C17 H30 F1 N3 O2

RESIDUE   278     18
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C7
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   H81  H82
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 N8
CONECT      H82    1 N8
END   
HET    278             18
HETNAM     278 1-(1-methyl-1H-pyrrol-2-yl)methanamine
FORMUL      278    C6 H10 N2

RESIDUE   279     50
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C5   C9   H3
CONECT      C4     3 C6   N22  H4
CONECT      C5     3 C1   C3   C13
CONECT      C6     3 C4   C8   C14
CONECT      C7     3 C2   C9   C15
CONECT      C8     3 C6   C10  C16
CONECT      C9     3 C3   C7   N23
CONECT      C10    3 C8   C12  N22
CONECT      C11    3 N20  N21  H11
CONECT      C12    3 C10  N21  N23
CONECT      C13    3 C5   N25  O26
CONECT      C14    3 C6   N24  O27
CONECT      C15    4 C7  H151 H152 H153
CONECT      C16    4 C8  H161 H162 H163
CONECT      C17    4 C19 H171 H172 H173
CONECT      C18    4 O28 H181 H182 H183
CONECT      C19    4 C17  N24 H191 H192
CONECT      N20    2 C11  N22
CONECT      N21    2 C11  C12
CONECT      N22    3 C4   C10  N20
CONECT      N23    3 C9   C12  H23
CONECT      N24    3 C14  C19  H24
CONECT      N25    3 C13  O28  H25
CONECT      O26    1 C13
CONECT      O27    1 C14
CONECT      O28    2 C18  N25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 N23
CONECT      H24    1 N24
CONECT      H25    1 N25
END   
HET    279             50
HETNAM     279 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-
HETNAM   2 279 5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
FORMUL      279    C19 H22 N6 O3

RESIDUE   27A     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   N1   H7   H7A
CONECT      C8     4 C7   N2   H8   H8A
CONECT      C9     4 C10  N2   H9   H9A
CONECT      C10    4 C9   N1   H10 H10A
CONECT      C11    4 N2   H11 H11A H11B
CONECT      C12    4 C4   N3   H12 H12A
CONECT      C13    3 N5   S1   N4
CONECT      N5     3 C13  HN5 HN5A
CONECT      S1     1 C13
CONECT      N4     2 C13  N3
CONECT      N3     2 C12  N4
CONECT      N1     3 C3   C7   C10
CONECT      N2     3 C8   C9   C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    27A             38
HETNAM     27A (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothi
HETNAM   2 27A oamide
FORMUL      27A    C13 H19 N5 S1

RESIDUE   27B     21
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C11
CONECT      O13    2 C12  H1
CONECT      C11    3 C12  C2   C10
CONECT      C2     3 C11  BR1  C3
CONECT      BR1    1 C2
CONECT      C10    3 C11  C9   H2
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C9   C3   C7
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      H1     1 O13
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
END   
HET    27B             21
HETNAM     27B 1-bromonaphthalene-2-carboxylic acid
FORMUL      27B    C11 H7 Br1 O2

RESIDUE   27C     36
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 P    C5
CONECT      C1C    4 C2C  OP3  H1C H1CA
CONECT      C2C    4 C1C  C3C  H2C H2CA
CONECT      C3C    4 C2C  C4C  H3C H3CA
CONECT      C4C    4 C3C  H4C H4CA H4CB
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P    C1C
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H4C    1 C4C
CONECT     H4CA    1 C4C
CONECT     H4CB    1 C4C
xxCONECT     HOP1    1 OP1
END   
HET    27C             36
HETSYN     27C Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynic
HETSYN   2 27C otinamide mononucleotide, bound form; 5-O-[(S)-butoxy(h
HETSYN   3 27C ydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinose; 
HETSYN   4 27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-D-
HETSYN   5 27C arabinose; 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-
HETSYN   6 27C 2-fluoro-arabinose
HETNAM     27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-al
HETNAM   2 27C pha-D-arabinofuranose
FORMUL      27C    C9 H18 F1 O7 P1

RESIDUE   27D     50
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  N
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  N
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    3 C07  O    N01
CONECT      O      1 C08
CONECT      N01    3 C08  C09  C12
CONECT      C09    3 N01  C10  H9
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C
CONECT      C12    3 N01  C11  C13
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  C
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  N02  H13
CONECT      N02    3 C17  C18  C19
CONECT      C18    4 N02  H14  H15  H16
CONECT      C19    3 N02  N03  C22
CONECT      N03    2 C19  C20
CONECT      C20    3 N03  N04  H17
CONECT      N04    2 C20  C21
CONECT      C21    3 N04  N05  C22
CONECT      N05    3 C21  H18  H19
CONECT      C22    3 C16  C19  C21
CONECT      C      3 C11  C15  F
CONECT      F      1 C
CONECT      N      2 C02  C06
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 N05
CONECT      H19    1 N05
END   
HET    27D             50
HETNAM     27D 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)
HETNAM   2 27D -4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethano
HETNAM   3 27D ne
FORMUL      27D    C23 H19 F1 N6 O1

RESIDUE   27E     21
CONECT      OAU    1 CAA
CONECT      CAA    3 OAU  CAB  CAE
CONECT      CAB    4 CAA  CLT  CAC  CAG
CONECT      CLT    1 CAB
CONECT      CAC    4 CAB  CLS  CAH  CAD
CONECT      CLS    1 CAC
CONECT      CAH    4 CAC  CLN  CAG  CAI
CONECT      CLN    1 CAH
CONECT      CAG    4 CAB  CAH  CLO  CAF
CONECT      CLO    1 CAG
CONECT      CAF    4 CAG  CLP  CAE  CAJ
CONECT      CLP    1 CAF
CONECT      CAE    4 CAA  CAF  CLQ  CAD
CONECT      CLQ    1 CAE
CONECT      CAD    4 CAC  CAE  CLR  CAJ
CONECT      CLR    1 CAD
CONECT      CAJ    4 CAF  CAD  CLK  CAI
CONECT      CLK    1 CAJ
CONECT      CAI    4 CAH  CAJ  CLM  CLL
CONECT      CLM    1 CAI
CONECT      CLL    1 CAI
END   
HET    27E             21
HETSYN     27E (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctah
HETSYN   2 27E ydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one
HETNAM     27E chlordecone
FORMUL      27E    C10 Cl10 O1

RESIDUE   27F     28
CONECT      CAB    3 OAA  CAK  N
CONECT      OAA    1 CAB
CONECT      CAK    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAK  CAG  N1
CONECT      CAD    3 CAL  N    N1
CONECT      CAL    3 CAD  CAQ  CAM
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAR  CAN
CONECT      CAR    2 CAO  NAS
CONECT      NAS    1 CAR
CONECT      CAN    3 CAO  CAM  HAN
CONECT      N      3 CAB  CAD  H
CONECT      CAM    3 CAL  CAN  HAM
CONECT      N1     2 CAF  CAD
CONECT      H      1 N
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
END   
HET    27F             28
HETNAM     27F 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE
FORMUL      27F    C15 H9 N3 O1

RESIDUE   27G     43
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    4 CAA  CAN  H4   H5
CONECT      CAN    4 CAM  CAO  H6   H7
CONECT      CAO    4 CAN  OAQ  H8   H9
CONECT      OAQ    2 CAO  CAS
CONECT      CAS    3 OAQ  OAB  CAV
CONECT      OAB    1 CAS
CONECT      CAV    3 CAS  CAK  CAW
CONECT      CAK    3 CAV  CAG  H10
CONECT      CAG    3 CAK  CAH  H11
CONECT      CAH    3 CAG  CAL  H12
CONECT      CAL    3 CAH  CAW  H13
CONECT      CAW    3 CAV  CAL  CAT
CONECT      CAT    3 CAW  OAC  OAR
CONECT      OAC    1 CAT
CONECT      OAR    2 CAT  CAP
CONECT      CAP    4 OAR  CAU  H14  H15
CONECT      CAU    3 CAP  CAI  CAJ
CONECT      CAI    3 CAU  CAE  H16
CONECT      CAE    3 CAI  CAD  H17
CONECT      CAD    3 CAE  CAF  H18
CONECT      CAF    3 CAD  CAJ  H19
CONECT      CAJ    3 CAU  CAF  H20
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAK
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAL
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAI
CONECT      H17    1 CAE
CONECT      H18    1 CAD
CONECT      H19    1 CAF
CONECT      H20    1 CAJ
END   
HET    27G             43
HETNAM     27G benzyl butyl benzene-1,2-dicarboxylate
FORMUL      27G    C19 H20 O4

RESIDUE   27H     56
CONECT      CAB    4 CAV  H1   H2   H3
CONECT      CAV    4 CAB  CAC  CAZ  H4
CONECT      CAC    4 CAV  H5   H6   H7
CONECT      CAZ    4 CAV  CAX  OAG  CAO
CONECT      CAX    4 CAZ  CAY  CAW  H8
CONECT      OAG    2 CAZ  H9
CONECT      CAO    4 CAZ  CAN  H10  H11
CONECT      CAN    4 CAO  CAY  H12  H13
CONECT      CAY    4 CAX  CAN  CAD  CAM
CONECT      CAD    4 CAY  H14  H15  H16
CONECT      CAM    4 CAY  CAH  H17  H18
CONECT      CAH    3 CAM  CAR  H19
CONECT      CAR    3 CAH  CAA  CAP
CONECT      CAA    4 CAR  H20  H21  H22
CONECT      CAP    4 CAR  CAW  H23  H24
CONECT      CAW    4 CAX  CAP  OAQ  H25
CONECT      OAQ    2 CAW  CAS
CONECT      CAS    3 OAQ  OAE  CAU
CONECT      OAE    1 CAS
CONECT      CAU    3 CAS  CAK  CAL
CONECT      CAK    3 CAU  CAI  H26
CONECT      CAI    3 CAK  CAT  H27
CONECT      CAT    3 CAI  OAF  CAJ
CONECT      OAF    2 CAT  H28
CONECT      CAJ    3 CAT  CAL  H29
CONECT      CAL    3 CAU  CAJ  H30
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAV
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAX
CONECT      H9     1 OAG
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAD
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAH
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAW
CONECT      H26    1 CAK
CONECT      H27    1 CAI
CONECT      H28    1 OAF
CONECT      H29    1 CAJ
CONECT      H30    1 CAL
END   
HET    27H             56
HETSYN     27H (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)
HETSYN   2 27H -1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoa
HETSYN   3 27H te
HETNAM     27H ferutinine
FORMUL      27H    C22 H30 O4

RESIDUE   27I     49
CONECT      N1     3 N2   C4   C1
CONECT      O1     1 C9
CONECT      C9     3 O1   N7   C6
CONECT      N7     3 C9   C10  H1
CONECT      C10    3 N7   N9   N8
CONECT      N9     3 C10  H2   H3
CONECT      N8     2 C10  H4
CONECT      C6     3 C9   N3   C7
CONECT      N3     2 C6   C5
CONECT      C7     3 C6   N6   N4
CONECT      N6     3 C7   H5   H6
CONECT      N4     2 C7   C8
CONECT      C8     3 N4   C5   N5
CONECT      C5     3 N3   C8   C3
CONECT      C3     3 C5   C2   C1
CONECT      C2     3 C3   N2   H7
CONECT      N2     2 N1   C2
CONECT      C4     4 N1   H8   H9   H10
CONECT      C1     3 N1   C3   H11
CONECT      N5     3 C8   C16  C11
CONECT      C16    4 N5   C15  H12  H13
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C15  C13  H16  H22
CONECT      C13    4 C14  C12  H17  H23
CONECT      C12    4 C13  C11  H18  H19
CONECT      C11    4 N5   C12  H20  H21
CONECT      H1     1 N7
CONECT      H2     1 N9
CONECT      H3     1 N9
CONECT      H4     1 N8
CONECT      H5     1 N6
CONECT      H6     1 N6
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C14
CONECT      H23    1 C13
END   
HET    27I             49
HETNAM     27I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyr
HETNAM   2 27I azol-4-yl)pyrazine-2-carboxamide
FORMUL      27I    C16 H23 N9 O1

RESIDUE   27J     49
CONECT      CAO    4 CAK  CAW  H1   H2
CONECT      CAK    4 CAO  CAM  H3   H4
CONECT      CAM    4 CAK  CAV  H5   H6
CONECT      CAV    4 CAM  CAA  OAP  H7
CONECT      CAA    4 CAV  H8   H9   H10
CONECT      OAP    2 CAV  CAQ
CONECT      CAQ    3 OAP  OAB  CAU
CONECT      OAB    1 CAQ
CONECT      CAU    3 CAQ  CAS  CAT
CONECT      CAS    3 CAU  OAD  CAF
CONECT      OAD    2 CAS  H11
CONECT      CAF    3 CAS  CAR  H12
CONECT      CAR    3 CAF  OAC  CAG
CONECT      OAC    2 CAR  H13
CONECT      CAG    3 CAR  CAT  H14
CONECT      CAT    3 CAU  CAG  CAL
CONECT      CAL    4 CAT  CAI  H15  H16
CONECT      CAI    4 CAL  CAH  H17  H18
CONECT      CAH    4 CAI  CAJ  H19  H20
CONECT      CAJ    4 CAH  CAN  H21  H22
CONECT      CAN    4 CAJ  CAW  H23  H24
CONECT      CAW    4 CAO  CAN  OAE  H25
CONECT      OAE    2 CAW  H26
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAV
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 OAD
CONECT      H12    1 CAF
CONECT      H13    1 OAC
CONECT      H14    1 CAG
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAH
CONECT      H20    1 CAH
CONECT      H21    1 CAJ
CONECT      H22    1 CAJ
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAW
CONECT      H26    1 OAE
END   
HET    27J             49
HETSYN     27J (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11
HETSYN   2 27J ,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
HETNAM     27J alpha-zearalanol
FORMUL      27J    C18 H26 O5

RESIDUE   27K     28
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAI  H4   H5
CONECT      CAI    4 CAH  CAJ  H6   H7
CONECT      CAJ    4 CAI  OAK  H8   H9
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    3 OAK  OAB  CAN
CONECT      OAB    1 CAL
CONECT      CAN    3 CAL  CAF  CAG
CONECT      CAF    3 CAN  CAD  H10
CONECT      CAD    3 CAF  CAM  H11
CONECT      CAM    3 CAD  OAC  CAE
CONECT      OAC    2 CAM  H12
CONECT      CAE    3 CAM  CAG  H13
CONECT      CAG    3 CAN  CAE  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAF
CONECT      H11    1 CAD
CONECT      H12    1 OAC
CONECT      H13    1 CAE
CONECT      H14    1 CAG
END   
HET    27K             28
HETNAM     27K butyl 4-hydroxybenzoate
FORMUL      27K    C11 H14 O3

RESIDUE   27L     37
CONECT      CAA    4 CAN  H1   H2   H3
CONECT      CAN    4 CAA  CAB  CAC  CAK
CONECT      CAB    4 CAN  H4   H5   H6
CONECT      CAC    4 CAN  H7   H8   H9
CONECT      CAK    4 CAN  CAO  H10  H11
CONECT      CAO    4 CAK  CAD  CAE  CAM
CONECT      CAD    4 CAO  H12  H13  H14
CONECT      CAE    4 CAO  H15  H16  H17
CONECT      CAM    3 CAO  CAI  CAJ
CONECT      CAI    3 CAM  CAG  H18
CONECT      CAG    3 CAI  CAL  H19
CONECT      CAL    3 CAG  OAF  CAH
CONECT      OAF    2 CAL  H20
CONECT      CAH    3 CAL  CAJ  H21
CONECT      CAJ    3 CAM  CAH  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAI
CONECT      H19    1 CAG
CONECT      H20    1 OAF
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
END   
HET    27L             37
HETNAM     27L 4-(2,4,4-trimethylpentan-2-yl)phenol
FORMUL      27L    C14 H22 O1

RESIDUE   27M     28
CONECT      OAD    2 CAO  H1
CONECT      CAO    3 OAD  CAJ  CAQ
CONECT      CAJ    3 CAO  CAM  H2
CONECT      CAM    3 CAJ  OAB  CAF
CONECT      OAB    2 CAM  H3
CONECT      CAF    3 CAM  CAH  H4
CONECT      CAH    3 CAF  CAQ  H5
CONECT      CAQ    3 CAO  CAH  CAL
CONECT      CAL    3 CAQ  OAA  CAR
CONECT      OAA    1 CAL
CONECT      CAR    3 CAL  CAI  CAP
CONECT      CAI    3 CAR  CAG  H6
CONECT      CAG    3 CAI  CAN  H7
CONECT      CAN    3 CAG  OAC  CAK
CONECT      OAC    2 CAN  H8
CONECT      CAK    3 CAN  CAP  H9
CONECT      CAP    3 CAR  CAK  OAE
CONECT      OAE    2 CAP  H10
CONECT      H1     1 OAD
CONECT      H2     1 CAJ
CONECT      H3     1 OAB
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAG
CONECT      H8     1 OAC
CONECT      H9     1 CAK
CONECT      H10    1 OAE
END   
HET    27M             28
HETNAM     27M bis(2,4-dihydroxyphenyl)methanone
FORMUL      27M    C13 H10 O5

RESIDUE   27N     30
CONECT      CAJ    3 CAF  CAP  H1
CONECT      CAF    3 CAJ  CAN  H2
CONECT      CAN    3 CAF  OAA  CAG
CONECT      OAA    2 CAN  H3
CONECT      CAG    3 CAN  CAK  H4
CONECT      CAK    3 CAG  CAP  H5
CONECT      CAP    3 CAJ  CAK  CAR
CONECT      CAR    4 CAP  CAS  CAQ  H6
CONECT      CAS    4 CAR  CLD  CLE  CLC
CONECT      CLD    1 CAS
CONECT      CLE    1 CAS
CONECT      CLC    1 CAS
CONECT      CAQ    3 CAR  CAL  CAM
CONECT      CAL    3 CAQ  CAH  H7
CONECT      CAH    3 CAL  CAO  H8
CONECT      CAO    3 CAH  OAB  CAI
CONECT      OAB    2 CAO  H9
CONECT      CAI    3 CAO  CAM  H10
CONECT      CAM    3 CAQ  CAI  H11
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 OAA
CONECT      H4     1 CAG
CONECT      H5     1 CAK
CONECT      H6     1 CAR
CONECT      H7     1 CAL
CONECT      H8     1 CAH
CONECT      H9     1 OAB
CONECT      H10    1 CAI
CONECT      H11    1 CAM
END   
HET    27N             30
HETNAM     27N 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
FORMUL      27N    C14 H11 Cl3 O2

RESIDUE   27O     43
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C13
CONECT      C7     4 C6   C8   C12  H3
CONECT      C8     4 C7   C9   H4   H21
CONECT      C10    4 C11  C9   H5   H6
CONECT      C13    3 C6   C18  C14
CONECT      C15    3 C16  C14  H7
CONECT      C17    3 C18  C16  H8
CONECT      O1     1 C2
CONECT      C2     3 O1   O    C1
CONECT      O      2 C2   H9
CONECT      C1     4 C2   C    C3   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      C3     3 C4   C1   C18
CONECT      C18    3 C13  C17  C3
CONECT      C16    3 C15  C17  H14
CONECT      C14    3 C13  C15  H15
CONECT      C12    4 C7   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C9     4 C8   C10  H20  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 O
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C9
CONECT      H21    1 C8
CONECT      H22    1 C9
END   
HET    27O             43
HETSYN     27O (R)-Vedaprofen
HETNAM     27O (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
FORMUL      27O    C19 H22 O2

RESIDUE   27P     44
CONECT      CAR    4 CAS  NAA  HAR HARA
CONECT      CAS    4 CAR  CAU  HAS HASA
CONECT      CAU    4 CAS  CAT  HAU HAUA
CONECT      CAT    4 CAU  NAA  HAT HATA
CONECT      NAA    3 CAR  CAT  CAB
CONECT      CAB    4 NAA  CAC  HAB HABA
CONECT      CAC    4 CAB  OAD  HAC HACA
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 OAD  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAI  CAG  CAK
CONECT      CAK    4 CAH  CAL  HAK HAKA
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
END   
HET    27P             44
HETNAM     27P 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
FORMUL      27P    C19 H23 N1 O1

RESIDUE   27Q     59
CONECT      OAH    2 PAX  H1
CONECT      PAX    4 OAH  OAI  OAF  OAS
CONECT      OAI    2 PAX  H2
CONECT      OAF    1 PAX
CONECT      OAS    2 PAX  CAP
CONECT      CAP    4 OAS  CAW  H3   H4
CONECT      CAW    4 CAP  CAB  CAC  CAV
CONECT      CAB    4 CAW  H5   H6   H7
CONECT      CAC    4 CAW  H8   H9   H10
CONECT      CAV    4 CAW  OAG  CAU  H11
CONECT      OAG    2 CAV  H12
CONECT      CAU    3 CAV  OAE  NAR
CONECT      OAE    1 CAU
CONECT      NAR    3 CAU  CAN  H13
CONECT      CAN    4 NAR  CAO  H14  H15
CONECT      CAO    4 CAN  CAT  H16  H17
CONECT      CAT    3 CAO  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      NAQ    3 CAT  CAM  H18
CONECT      CAM    4 NAQ  CAL  H19  H20
CONECT      CAL    4 CAM  CAK  H21  H22
CONECT      CAK    4 CAL  CAJ  H23  H24
CONECT      CAJ    4 CAK  CAA  H25  H26
CONECT      CAA    4 CAJ  CAY  H27  H28
CONECT      CAY    4 CAA  CAZ  H29  H30
CONECT      CAZ    4 CAY  H31  H32  H33
xxCONECT      H1     1 OAH
xxCONECT      H2     1 OAI
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAV
CONECT      H12    1 OAG
CONECT      H13    1 NAR
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 NAQ
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 CAK
CONECT      H24    1 CAK
CONECT      H25    1 CAJ
CONECT      H26    1 CAJ
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAY
CONECT      H30    1 CAY
CONECT      H31    1 CAZ
CONECT      H32    1 CAZ
CONECT      H33    1 CAZ
END   
HET    27Q             59
HETNAM     27Q N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphono
HETNAM   2 27Q oxy)butanoyl]-beta-alaninamide
FORMUL      27Q    C16 H33 N2 O7 P1

RESIDUE   27R     32
CONECT      C4     3 C5   BR   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C8   C14  C
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 O2   O1   C12
CONECT      O2     1 C13
CONECT      O1     2 C13  H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    3 C10  C12  C14
CONECT      C9     3 C8   C10  H8
CONECT      C14    3 C7   C11  N
CONECT      N      3 C14  H9   H10
CONECT      C      3 C7   O    C1
CONECT      O      1 C
CONECT      C1     3 C6   C    C2
CONECT      BR     1 C4
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 O1
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C9
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H11    1 C3
CONECT      H12    1 C2
END   
HET    27R             32
HETSYN     27R Bromfenac
HETNAM     27R [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
FORMUL      27R    C15 H12 Br1 N1 O3

RESIDUE   27S     48
CONECT      OAG    1 CAT
CONECT      CAT    3 OAG  NAM  CAY
CONECT      NAM    2 CAT  CAS
CONECT      CAS    3 NAM  NAD  SAP
CONECT      NAD    3 CAS  H2   H1
CONECT      SAP    2 CAS  CAY
CONECT      CAY    4 CAT  SAP  CAX  CAI
CONECT      CAX    4 CAY  NAN  CAW  H3
CONECT      NAN    3 CAX  CAQ  H4
CONECT      CAQ    3 NAN  OAE  CAC
CONECT      OAE    1 CAQ
CONECT      CAC    4 CAQ  H5   H6   H7
CONECT      CAI    3 CAY  CAU  H8
CONECT      CAU    3 CAI  CAR  CAL
CONECT      CAR    3 CAU  OAH  OAF
CONECT      OAH    2 CAR  H9
CONECT      OAF    1 CAR
CONECT      CAL    4 CAU  CAW  H10  H11
CONECT      CAW    4 CAX  CAL  OAO  H12
CONECT      OAO    2 CAW  CAV
CONECT      CAV    4 OAO  CAK  CAJ  H13
CONECT      CAK    4 CAV  CAB  H14  H15
CONECT      CAB    4 CAK  H16  H17  H18
CONECT      CAJ    4 CAV  CAA  H19  H20
CONECT      CAA    4 CAJ  H21  H22  H23
CONECT      H2     1 NAD
CONECT      H3     1 CAX
CONECT      H4     1 NAN
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAI
CONECT      H9     1 OAH
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAW
CONECT      H13    1 CAV
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H1     1 NAD
END   
HET    27S             48
HETNAM     27S (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-
HETNAM   2 27S yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxyli
HETNAM   3 27S c acid
FORMUL      27S    C16 H23 N3 O5 S1

RESIDUE   27U     54
CONECT      C3     3 O1   C2   N1
CONECT      O1     1 C3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C17  H1   H1A
CONECT      C17    3 C1   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C8   C6   H7
CONECT      C8     3 C7   O2   N2
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C16  C12
CONECT      C16    3 C13  N3   N4
CONECT      N3     2 C16  HN3
CONECT      N4     3 C16  HN4 HN4A
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    27U             54
HETNAM     27U N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-proli
HETNAM   2 27U namide
FORMUL      27U    C22 H26 N4 O2

RESIDUE   27V     48
CONECT      OAG    1 CAT
CONECT      CAT    3 OAG  NAM  CAY
CONECT      NAM    3 CAT  CAS  H1
CONECT      CAS    3 NAM  NAD  SAP
CONECT      NAD    2 CAS  H2
CONECT      SAP    2 CAS  CAY
CONECT      CAY    4 CAT  SAP  CAX  CAI
CONECT      CAX    4 CAY  NAN  CAW  H3
CONECT      NAN    3 CAX  CAQ  H4
CONECT      CAQ    3 NAN  OAE  CAC
CONECT      OAE    1 CAQ
CONECT      CAC    4 CAQ  H5   H6   H7
CONECT      CAI    3 CAY  CAU  H8
CONECT      CAU    3 CAI  CAR  CAL
CONECT      CAR    3 CAU  OAH  OAF
CONECT      OAH    1 CAR
CONECT      OAF    2 CAR  H9
CONECT      CAL    4 CAU  CAW  H10  H11
CONECT      CAW    4 CAX  CAL  OAO  H12
CONECT      OAO    2 CAW  CAV
CONECT      CAV    4 OAO  CAK  CAJ  H13
CONECT      CAK    4 CAV  CAB  H14  H15
CONECT      CAB    4 CAK  H16  H17  H18
CONECT      CAJ    4 CAV  CAA  H19  H20
CONECT      CAA    4 CAJ  H21  H22  H23
CONECT      H1     1 NAM
CONECT      H2     1 NAD
CONECT      H3     1 CAX
CONECT      H4     1 NAN
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAI
CONECT      H9     1 OAF
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAW
CONECT      H13    1 CAV
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
END   
HET    27V             48
HETNAM     27V (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan
HETNAM   2 27V -3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic 
HETNAM   3 27V acid
FORMUL      27V    C16 H23 N3 O5 S1

RESIDUE   27W     35
CONECT      N3     3 C11  H33  H2
CONECT      C11    4 N3   C12  C16  H34
CONECT      C12    4 C11  C13  H35  H36
CONECT      C13    4 C12  C15  C14  H37
CONECT      C15    4 C13  H38  H39  H40
CONECT      C14    4 C13  H41  H42  H43
CONECT      C16    4 C11  O6   C17  H44
CONECT      O6     2 C16  H45
CONECT      C17    4 C16  C23  C18  H46
CONECT      C23    4 C17  H47  H48  H49
CONECT      C18    4 C17  C44  H50  H51
CONECT      C44    4 C18  H52  H53  H54
CONECT      H33    1 N3
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C13
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C14
CONECT      H44    1 C16
CONECT      H45    1 O6
CONECT      H46    1 C17
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H49    1 C23
CONECT      H50    1 C18
CONECT      H51    1 C18
CONECT      H52    1 C44
CONECT      H53    1 C44
CONECT      H54    1 C44
CONECT      H2     1 N3
END   
HET    27W             35
HETNAM     27W (3R,4S,5S)-5-amino-3,7-dimethyloctan-4-ol
FORMUL      27W    C10 H23 N1 O1

RESIDUE   27X     32
CONECT      C01    3 C02  C06  N15
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  N16
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  N12
CONECT      N07    3 C04  C08  C13
CONECT      C08    3 N07  C09  O10
CONECT      C09    3 C05  C08  C11
CONECT      O10    1 C08
CONECT      C11    3 C09  C14  H11
CONECT      N12    2 C06  C14
CONECT      C13    4 N07 H131 H132 H133
CONECT      C14    3 C11  N12  C17
CONECT      N15    3 C01 H151 H152
CONECT      N16    3 C03 H161 H162
CONECT      C17    3 C14  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      H02    1 C02
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    27X             32
HETNAM     27X AMMOSAMIDE 272
FORMUL      27X    C13 H12 N4 O3

RESIDUE   27Y     13
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C08
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  BR   C06
CONECT      BR     1 C04
CONECT      C06    3 C04  N07  H4
CONECT      N07    3 C06  C08  H3
CONECT      C08    3 C02  N07  O09
CONECT      O09    1 C08
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H4     1 C06
CONECT      H3     1 N07
END   
HET    27Y             13
HETNAM     27Y 5-bromo-3-hydroxypyridin-2(1H)-one
FORMUL      27Y    C5 H4 Br1 N1 O2

RESIDUE   27Z     31
CONECT      C1     3 C12  O21  N22
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      N3     3 C14  C15  HN3
CONECT      N4     3 S2   HN4 HN4A
CONECT      C12    3 C1   S1   C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    1 C1
CONECT      N22    3 C1  HN22 HN2B
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT     HN2B    1 N22
END   
HET    27Z             31
HETNAM     27Z 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-car
HETNAM   2 27Z boxamide
FORMUL      27Z    C10 H11 N5 O3 S2

RESIDUE   280     14
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
END   
HET    280             14
HETNAM     280 1-methyl-1H-imidazole-5-carbaldehyde
FORMUL      280    C5 H6 N2 O1

RESIDUE   281     58
CONECT      C35    3 N42  C36  C34
CONECT      N42    2 C35  S41
CONECT      S41    2 N42  N40
CONECT      N40    2 S41  C36
CONECT      C36    3 C35  N40  C37
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C34  H39
CONECT      C34    3 C35  C39  S32
CONECT      S32    4 C34  O33  O32  N31
CONECT      O33    1 S32
CONECT      O32    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO25    1 O25
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    281             58
HETNAM     281 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-B
HETNAM   2 281 ENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDR
HETNAM   3 281 OXY)PHOSPHORYL]PROPANOIC ACID
FORMUL      281    C20 H25 N4 O6 P1 S2

RESIDUE   282     15
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 C3   N7   H8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
END   
HET    282             15
HETNAM     282 3-methoxypyridine
FORMUL      282    C6 H7 N1 O1

RESIDUE   283     37
CONECT      C      3 C1   C4   H
CONECT      C1     3 C    C9   H1
CONECT      C2     3 C3   C9   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C    C3   O
CONECT      O      2 C4   C5
CONECT      C5     4 O    C8   H51  H52
CONECT      C6     4 C7   H61  H62  H63
CONECT      C7     2 C6   C8
CONECT      C8     2 C5   C7
CONECT      C9     3 C1   C2   S
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      S      4 C9   O1   O2   N
CONECT      C10    4 N    C13 H101 H102
CONECT      N      3 S    C10  C11
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11  S1   C13  H12
CONECT      S1     2 C12  HS1
CONECT      C13    4 C10  C12 H131 H132
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HS1    1 S1
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    283             37
HETNAM     283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDIN
HETNAM   2 283 E-3-THIOL
FORMUL      283    C14 H17 N1 O3 S2

RESIDUE   284     20
CONECT      N1     3 C2   C6   H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C7   C5   H4
CONECT      C7     4 C4   H71  H72  H73
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  H71A H72A
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H5     1 C5
CONECT     H71A    1 N7
CONECT     H72A    1 N7
END   
HET    284             20
HETNAM     284 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine
FORMUL      284    C6 H12 N2

RESIDUE   285     21
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C2M  C3   H2
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     4 C2   C3M  O4   H3
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      O4     2 C3   C5
CONECT      C5     4 N1   O4   C5M  H5
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3     1 C3
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H5     1 C5
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
END   
HET    285             21
HETNAM     285 (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine
FORMUL      285    C6 H13 N1 O1

RESIDUE   286     19
CONECT      C1N    4 N1  H1N1 H1N2 H1N3
CONECT      N1     3 C1N  C2   C6
CONECT      C2     3 N1   C3   C21
CONECT      C3     3 C2   C4   H3
CONECT      C21    3 C2   C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H1N3    1 C1N
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    286             19
HETNAM     286 2-ethenyl-1-methylpyridinium
FORMUL      286    C8 H10 N1 1+

RESIDUE   287     60
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C7   C10  H4
CONECT      C5     3 C2   C12  H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C4   C13  H7
CONECT      C8     3 C10  C15  H8
CONECT      C9     3 C11  N28  H9
CONECT      C10    3 C4   C8   C19
CONECT      C11    3 C9   C14  C20
CONECT      C12    3 C5   C6   C25
CONECT      C13    3 C7   C15  C21
CONECT      C14    3 C11  C16  C22
CONECT      C15    3 C8   C13  N29
CONECT      C16    3 C14  C18  N28
CONECT      C17    3 N26  N27  H17
CONECT      C18    3 C16  N27  N29
CONECT      C19    3 C10  N31  O32
CONECT      C20    3 C11  N30  O33
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C14 H221 H222 H223
CONECT      C23    4 C25 H231 H232 H233
CONECT      C24    4 O34 H241 H242 H243
CONECT      C25    4 C12  C23  N30  H25
CONECT      N26    2 C17  N28
CONECT      N27    2 C17  C18
CONECT      N28    3 C9   C16  N26
CONECT      N29    3 C15  C18  H29
CONECT      N30    3 C20  C25  H30
CONECT      N31    3 C19  O34  H31
CONECT      O32    1 C19
CONECT      O33    1 C20
CONECT      O34    2 C24  N31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H29    1 N29
CONECT      H30    1 N30
CONECT      H31    1 N31
END   
HET    287             60
HETNAM     287 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl
HETNAM   2 287 -N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-
HETNAM   3 287 carboxamide
FORMUL      287    C25 H26 N6 O3

RESIDUE   288     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 C2   C7   HN5
CONECT      C6     3 C2   C9   H6
CONECT      C7     3 C3   N5   C10
CONECT      C8     3 C4   C9  CL11
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 C7   N12  O13
CONECT     CL11    1 C8
CONECT      N12    3 C10  C14  H12
CONECT      O13    1 C10
CONECT      C14    4 N12  C15 H141 H142
CONECT      C15    4 C14  N16  O17  H15
CONECT      N16    3 C15  C18  C19
CONECT      O17    2 C15  H17
CONECT      C18    4 N16  C20  C21  H18
CONECT      C19    4 N16  C22 H191 H192
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    4 C18  C24 H211 H212
CONECT      C22    4 C19  O25 H221 H222
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C21  C23 H241 H242
CONECT      O25    2 C22  H25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    288             49
HETNAM     288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY
HETNAM   2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
FORMUL      288    C18 H24 Cl1 N3 O3

RESIDUE   289     28
CONECT      O7     2 C7   HO7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO7    1 O7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    289             28
HETSYN     289 D-glycero-alpha-D-manno-heptose; D-glycero-D-manno-hept
HETSYN   2 289 ose; D-glycero-manno-heptose
HETNAM     289 D-glycero-alpha-D-manno-heptopyranose
FORMUL      289    C7 H14 O7

RESIDUE   28A     27
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C15
CONECT      C03    3 C02  C04  H2
CONECT      C04    4 C03  C05  H3   H4
CONECT      C05    3 C04  C06  N14
CONECT      C06    3 C05  C07  C13
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  O09  C11
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  H6   H7   H8
CONECT      C11    3 C08  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C06  C12  H11
CONECT      N14    2 C05  C15
CONECT      C15    3 C02  N14  O16
CONECT      O16    1 C15
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
END   
HET    28A             27
HETNAM     28A 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one
FORMUL      28A    C12 H11 N1 O3

RESIDUE   28B     24
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N16
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  C15
CONECT      C07    3 C06  C08  C14
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C07  C11  H6
CONECT      C15    3 C06  N16  H7
CONECT      N16    3 C02  C15  H8
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 N16
END   
HET    28B             24
HETNAM     28B 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile
FORMUL      28B    C12 H8 N2 O2

RESIDUE   28C     35
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAP    3 CAA  CAH  NAM
CONECT      CAH    3 CAP  CAR  H4
CONECT      NAM    2 CAP  NAT
CONECT      NAT    3 NAM  CAG  CAS
CONECT      CAG    3 NAT  NAK  H5
CONECT      NAK    2 CAG  NAL
CONECT      NAL    2 NAK  CAS
CONECT      CAS    3 NAT  NAL  CAR
CONECT      CAR    3 CAH  CAS  NAN
CONECT      NAN    3 CAR  CAI  H6
CONECT      CAI    4 NAN  CAJ  H7   H8
CONECT      CAJ    4 CAI  CAQ  H9   H10
CONECT      CAQ    3 CAJ  CAE  CAF
CONECT      CAE    3 CAQ  CAC  H11
CONECT      CAC    3 CAE  CAO  H12
CONECT      CAO    3 CAC  OAB  CAD
CONECT      OAB    2 CAO  H13
CONECT      CAD    3 CAO  CAF  H14
CONECT      CAF    3 CAQ  CAD  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 NAN
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 OAB
CONECT      H14    1 CAD
CONECT      H15    1 CAF
END   
HET    28C             35
HETNAM     28C 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)ami
HETNAM   2 28C no]ethyl}phenol
FORMUL      28C    C14 H15 N5 O1

RESIDUE   28D     48
CONECT      C01    3 C02  N04  C09
CONECT      C02    2 C01  N03
CONECT      N03    1 C02
CONECT      N04    3 C01  C05  N08
CONECT      C05    3 N04  N06 H051
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08 H071
CONECT      N08    2 N04  C07
CONECT      C09    3 C01  C10 H091
CONECT      C10    3 C09  C11  C30
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  N15 H141
CONECT      N15    2 N14  C16
CONECT      C16    3 N15  C17  C29
CONECT      C17    3 C16  C18  C28
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  O20  C22
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H213 H211 H212
CONECT      C22    3 C19  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H243 H241 H242
CONECT      C25    3 C22  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H273 H272 H271
CONECT      C28    3 C17  C25 H281
CONECT      C29    3 C13  C16  C30
CONECT      C30    3 C10  C29 H301
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 N14
CONECT     H181    1 C18
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H243    1 C24
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H301    1 C30
END   
HET    28D             48
HETNAM     28D (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyph
HETNAM   2 28D enyl)-1H-indazol-5-yl]prop-2-enenitrile
FORMUL      28D    C21 H18 N6 O3

RESIDUE   28E     35
CONECT      OAB    2 CAT  H1
CONECT      CAT    3 OAB  CAK  CAN
CONECT      CAK    3 CAT  CAY  H2
CONECT      CAY    3 CAK  OAG  CBD
CONECT      OAG    2 CAY  H3
CONECT      CBD    3 CAY  CAP  CBC
CONECT      CAP    4 CBD  CBE  H4   H5
CONECT      CAN    3 CAT  CBC  H6
CONECT      CBC    3 CBD  CAN  OAR
CONECT      OAR    2 CBC  CBF
CONECT      CBF    4 OAR  CBE  CBA  H7
CONECT      CBE    4 CAP  CBF  OAQ  H8
CONECT      OAQ    2 CBE  H9
CONECT      CBA    3 CBF  CAO  CAJ
CONECT      CAO    3 CBA  CAV  H10
CONECT      CAV    3 CAO  OAD  CAU
CONECT      OAD    2 CAV  H11
CONECT      CAU    3 CAV  OAC  CAI
CONECT      OAC    2 CAU  H12
CONECT      CAI    3 CAU  CAJ  H13
CONECT      CAJ    3 CBA  CAI  H14
CONECT      H1     1 OAB
CONECT      H2     1 CAK
CONECT      H3     1 OAG
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAN
CONECT      H7     1 CBF
CONECT      H8     1 CBE
CONECT      H9     1 OAQ
CONECT      H10    1 CAO
CONECT      H11    1 OAD
CONECT      H12    1 OAC
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
END   
HET    28E             35
HETSYN     28E Epicatechin
HETNAM     28E (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene
HETNAM   2 28E -3,5,7-triol
FORMUL      28E    C15 H14 O6

RESIDUE   28F     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      O5     1 C4
CONECT      N6     3 C7   C4   H6
CONECT      C7     3 N6   N8   S15
CONECT      C9     3 C10  C14  N8
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  N13  O16
CONECT      C14    3 C9   N13  S15
CONECT      C19    4 C20  C18  H8   H9
CONECT      C20    4 C19  O21  H10  H11
CONECT      C22    4 C18  O21  H12  H13
CONECT      C24    3 N25  C23  H14
CONECT      N25    2 C24  C26
CONECT      N3     3 C2   C4   H15
CONECT      C4     3 O5   N6   N3
CONECT      N8     2 C7   C9
CONECT      N13    2 C12  C14
CONECT      S15    2 C7   C14
CONECT      O16    2 C12  C17
CONECT      C17    4 O16  C18  H16  H17
CONECT      C18    4 C19  C22  C17  H18
CONECT      O21    2 C20  C22
CONECT      C23    3 C11  C24  C28
CONECT      C26    3 N25  N27  H19
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C10
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 N3
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C26
CONECT      H20    1 C28
END   
HET    28F             48
HETNAM     28F 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3
HETNAM   2 28F -ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
FORMUL      28F    C18 H20 N6 O3 S1

RESIDUE   28G     55
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     4 C2   N4   H4   H5
CONECT      C8     3 N9   N7   S16
CONECT      C10    3 C11  C15  N9
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C12  O17  N14
CONECT      C15    3 C10  N14  S16
CONECT      O17    2 C13  C18
CONECT      C19    4 C18  N20  H7   H8
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    4 C21  O23  H11  H12
CONECT      C24    4 C25  O23  H13  H14
CONECT      C27    3 C28  C26  H15
CONECT      C31    3 C26  N30  H16
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C28  N30  H18
CONECT      C26    3 C12  C27  C31
CONECT      C5     3 N7   N4   O6
CONECT      C25    4 C24  N20  H19  H20
CONECT      C18    4 O17  C19  H21  H22
CONECT      N30    2 C31  C29
CONECT      N9     2 C8   C10
CONECT      N14    2 C13  C15
CONECT      N20    3 C19  C21  C25
CONECT      N7     3 C8   C5   H24
CONECT      N4     3 C3   C5   H25
CONECT      O6     1 C5
CONECT      O23    2 C22  C24
CONECT      S16    2 C8   C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C31
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H24    1 N7
CONECT      H25    1 N4
END   
HET    28G             55
HETNAM     28G 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]th
HETNAM   2 28G iazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
FORMUL      28G    C21 H24 N6 O3 S1

RESIDUE   28H     24
CONECT      CCB    4 CCA  H1   H2   H3
CONECT      CCA    4 CCB  CCC  CBZ  H4
CONECT      CCC    4 CCA  H5   H6   H7
CONECT      CBZ    4 CCA  OCF  CBY  H8
CONECT      OCF    2 CBZ  H9
CONECT      CBY    4 CBZ  CCE  CBX  H10
CONECT      CCE    4 CBY  H11  H12  H13
CONECT      CBX    3 CBY  OCD  OXT
CONECT      OCD    1 CBX
CONECT      H1     1 CCB
CONECT      H2     1 CCB
CONECT      H3     1 CCB
CONECT      H4     1 CCA
CONECT      H5     1 CCC
CONECT      H6     1 CCC
CONECT      H7     1 CCC
CONECT      H8     1 CBZ
CONECT      H9     1 OCF
CONECT      H10    1 CBY
CONECT      H11    1 CCE
CONECT      H12    1 CCE
CONECT      H13    1 CCE
CONECT      OXT    2 CBX  HXT
CONECT      HXT    1 OXT
END   
HET    28H             24
HETNAM     28H (2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid
FORMUL      28H    C7 H14 O3

RESIDUE   28I     46
CONECT      C1     3 C2   N1   N4
CONECT      C2     3 C1   N2   C5
CONECT      N6     2 C7   H1
CONECT      C7     3 N6   N5   N7
CONECT      C9     3 C8   O2   H2
CONECT      C10    3 C5   O2   H3
CONECT      C11    4 C12  N4   H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      N3     3 C4   H10  H11
CONECT      C4     3 N3   C3   N1
CONECT      O1     1 C6
CONECT      C6     3 O1   N5   C3
CONECT      N5     3 C7   C6   H12
CONECT      N7     3 C7   H13  H14
CONECT      C3     3 C4   C6   N2
CONECT      N1     2 C1   C4
CONECT      N2     2 C2   C3
CONECT      C5     3 C2   C10  C8
CONECT      C8     3 C9   C5   H15
CONECT      O2     2 C9   C10
CONECT      N4     3 C1   C11  C16
CONECT      C16    4 N4   C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      H1     1 N6
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N5
CONECT      H13    1 N7
CONECT      H14    1 N7
CONECT      H15    1 C8
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C13
CONECT      H21    1 C13
END   
HET    28I             46
HETNAM     28I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)
HETNAM   2 28I pyrazine-2-carboxamide
FORMUL      28I    C16 H21 N7 O2

RESIDUE   28J     22
CONECT      N      3 CA   H20  H2
CONECT      CA     4 N    CB   C    H21
CONECT      CB     4 CA   CG2  CG1  H22
CONECT      CG2    4 CB   H23  H24  H25
CONECT      CG1    4 CB   CD1  H26  H27
CONECT      CD1    4 CG1  H28  H29  H30
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H20    1 N
CONECT      H21    1 CA
CONECT      H22    1 CB
CONECT      H23    1 CG2
CONECT      H24    1 CG2
CONECT      H25    1 CG2
CONECT      H26    1 CG1
CONECT      H27    1 CG1
CONECT      H28    1 CD1
CONECT      H29    1 CD1
CONECT      H30    1 CD1
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    28J             22
HETNAM     28J D-alloisoleucine
FORMUL      28J    C6 H13 N1 O2

RESIDUE   28K     21
CONECT      CAH    4 CBP  CAG  H40  O1
CONECT      CBP    4 CAH  H41  H42  H43
CONECT      CAG    4 CAH  OBO  CBN  CAF
CONECT      OBO    2 CAG  CBN
CONECT      CBN    4 CAG  OBO  H44  H45
CONECT      CAF    3 CAG  CAE  H46
CONECT      CAE    3 CAF  CAD  H47
CONECT      CAD    3 CAE  OBM  OXT
CONECT      OBM    1 CAD
CONECT      H40    1 CAH
CONECT      H41    1 CBP
CONECT      H42    1 CBP
CONECT      H43    1 CBP
CONECT      H44    1 CBN
CONECT      H45    1 CBN
CONECT      H46    1 CAF
CONECT      H47    1 CAE
CONECT      OXT    2 CAD  HXT
CONECT      HXT    1 OXT
CONECT      O1     2 CAH  H1
CONECT      H1     1 O1
END   
HET    28K             21
HETNAM     28K (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-
HETNAM   2 28K enoic acid
FORMUL      28K    C7 H10 O4

RESIDUE   28L     65
CONECT      C1     4 S2   H1   H2   H3
CONECT      S2     4 C1   N3   O35  O36
CONECT      N3     3 S2   C4   H4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C6   C8   C10
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  N12  H9
CONECT      N12    2 C11  C15
CONECT      C13    3 C10  C14  H10
CONECT      C14    3 C13  C15  C32
CONECT      C15    3 N12  C14  C16
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C20    3 C19  O21  N23
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H14  H15  H16
CONECT      N23    2 C20  C24
CONECT      C24    3 C17  N23  O25
CONECT      O25    1 C24
CONECT      C26    3 C16  C27  H17
CONECT      C27    3 C26  C28  C32
CONECT      C28    4 C27  C29  C30  C31
CONECT      C29    4 C28  H18  H19  H20
CONECT      C30    4 C28  H21  H22  H23
CONECT      C31    4 C28  H24  H25  H26
CONECT      C32    3 C14  C27  O33
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  H27  H28  H29
CONECT      O35    1 S2
CONECT      O36    1 S2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C34
END   
HET    28L             65
HETNAM     28L N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dih
HETNAM   2 28L ydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamid
HETNAM   3 28L e
FORMUL      28L    C27 H29 N3 O5 S1

RESIDUE   28M     66
CONECT      C1     3 C2   C6   C28
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C24
CONECT      C4     3 C3   C5   O22
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H2
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H3
CONECT      N11    3 C9   C12  C15
CONECT      C12    4 N11  C13  H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  C15  C16  H8
CONECT      C15    4 N11  C14  H9   H10
CONECT      C16    4 C14  N17  H11  H12
CONECT      N17    3 C16  S18  H13
CONECT      S18    4 N17  O19  O20  C21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      C21    4 S18  H14  H15  H16
CONECT      O22    2 C4   C23
CONECT      C23    4 O22  H17  H18  H19
CONECT      C24    4 C3   C25  C26  C27
CONECT      C25    4 C24  H20  H21  H22
CONECT      C26    4 C24  H23  H24  H25
CONECT      C27    4 C24  H26  H27  H28
CONECT      C28    3 C1   C29  C35
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C33  H29
CONECT      C33    3 N31  C34  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C28  C34  H32
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 N17
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 N31
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
END   
HET    28M             66
HETNAM     28M N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydro
HETNAM   2 28M pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)metha
HETNAM   3 28M nesulfonamide
FORMUL      28M    C25 H32 N4 O4 S1

RESIDUE   28N     20
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   O6   C14
CONECT      C7     4 C8   O6   H7   H7A
CONECT      C8     3 C7   N9   N13
CONECT      C15    3 C14  C2   H15
CONECT      O12    1 C11
CONECT      C11    3 O12  O10  N13
CONECT      O10    2 C11  N9
CONECT      N9     2 C8   O10
CONECT      N13    3 C8   C11  C14
CONECT      O6     2 C5   C7
CONECT      C14    3 C5   C15  N13
CONECT      C2     3 C15  BR1  C3
CONECT      BR1    1 C2
CONECT      C3     3 C4   C2   H3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT      H3     1 C3
END   
HET    28N             20
HETNAM     28N 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-on
HETNAM   2 28N e
FORMUL      28N    C9 H5 Br1 N2 O3

RESIDUE   28O     38
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     4 C7   H4   H5   H6
CONECT      C9     4 C7   H7   H8   H9
CONECT      C10    4 C7   H10  H11  H12
CONECT      O11    2 C4   C12
CONECT      C12    4 O11  H13  H14  H15
CONECT      C13    3 C1   C14  C20
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C18  H17
CONECT      C18    3 N16  C19  H16
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C13  C19  H19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H17    1 N16
CONECT      H16    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
END   
HET    28O             38
HETNAM     28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
FORMUL      28O    C16 H19 N1 O2

RESIDUE   28P     49
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAP  HAU
CONECT      CAP    3 CAQ  CAU  CAO
CONECT      CAO    4 CAP  CAN  HAO HAOA
CONECT      CAN    3 CAO  CAV  CAM
CONECT      CAV    3 CAN  CAW  HAV
CONECT      CAW    3 CAV  CAK  HAW
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAW  CAL  OAJ
CONECT      OAJ    2 CAK  CAI
CONECT      CAI    4 OAJ  CAH  HAI HAIA
CONECT      CAH    4 CAI  CAG  HAH HAHA
CONECT      CAG    4 CAH  N1   HAG HAGA
CONECT      N1     3 CAG  CAX  CAB
CONECT      CAX    4 N1   HAX HAXA HAXB
CONECT      CAB    4 N1   CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    3 CAC  OAF  OAE
CONECT      OAF    1 CAD
CONECT      OAE    2 CAD HOAE
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HOAE    1 OAE
END   
HET    28P             49
HETNAM     28P N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
FORMUL      28P    C20 H25 N1 O3

RESIDUE   28Q     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   O28
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  H5
CONECT      N11    3 C10  C13  H6
CONECT      C13    3 C7   N11  O14
CONECT      O14    1 C13
CONECT      C15    4 C4   C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  N23
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C17  C21  H14
CONECT      N23    3 C20  S24  H15
CONECT      S24    4 N23  O25  O26  C27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C27    4 S24  H16  H17  H18
CONECT      O28    2 C3   C29
CONECT      C29    4 O28  H19  H20  H21
CONECT      C30    4 C2   C31  C32  C33
CONECT      C31    4 C30  H22  H23  H24
CONECT      C32    4 C30  H25  H26  H27
CONECT      C33    4 C30  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N11
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 N23
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C33
END   
HET    28Q             62
HETNAM     28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyr
HETNAM   2 28Q idin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
FORMUL      28Q    C25 H30 N2 O4 S1

RESIDUE   28R     58
CONECT      C1     3 C2   C6   C27
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   O21
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C5   N8   O11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C15
CONECT      C10    3 C9   O11  C12
CONECT      O11    2 C7   C10
CONECT      C12    3 C10  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  N16
CONECT      C15    3 C9   C14  H5
CONECT      N16    3 C14  S17  H6
CONECT      S17    4 N16  O18  O19  C20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      C20    4 S17  H7   H8   H9
CONECT      O21    2 C4   C22
CONECT      C22    4 O21  H10  H11  H12
CONECT      C23    4 C3   C24  C25  C26
CONECT      C24    4 C23  H13  H14  H15
CONECT      C25    4 C23  H16  H17  H18
CONECT      C26    4 C23  H19  H20  H21
CONECT      C27    3 C1   C28  C34
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C32  H22
CONECT      C32    3 N30  C33  H23
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C27  C33  H25
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 N16
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 N30
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
END   
HET    28R             58
HETNAM     28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi
HETNAM   2 28R n-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
FORMUL      28R    C24 H25 N3 O5 S1

RESIDUE   28S     25
CONECT      C1     3 BR1  C2   C6
CONECT      N1     2 C7   C8
CONECT      BR1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C4   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C7   C9   HN3
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N3   C5
CONECT      C8     3 N1   N2   H8
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H11A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    28S             25
HETSYN     28S SMER28
HETNAM     28S 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
FORMUL      28S    C11 H10 Br1 N3

RESIDUE   28T     39
CONECT      OAA    1 CAN
CONECT      CAN    3 OAA  OAD  CAR
CONECT      OAD    2 CAN  H1
CONECT      CAR    4 CAN  CAK  NAS  H2
CONECT      CAK    4 CAR  CAF  H3   H4
CONECT      CAF    4 CAK  CAL  H5   H6
CONECT      CAL    4 CAF  NAS  H7   H8
CONECT      NAS    3 CAR  CAL  CAP
CONECT      CAP    3 NAS  OAC  CAI
CONECT      OAC    1 CAP
CONECT      CAI    4 CAP  CAH  H9   H10
CONECT      CAH    4 CAI  C    H11  H12
CONECT      C      3 CAH  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H13
CONECT      CB     4 CA   CG   H14  H15
CONECT      CG     4 CB   CD   H16  H17
CONECT      CD     4 CG   N    H18  H19
CONECT      N      3 CA   CD   H20
CONECT      H1     1 OAD
CONECT      H2     1 CAR
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CA
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CG
CONECT      H17    1 CG
CONECT      H18    1 CD
CONECT      H19    1 CD
CONECT      H20    1 N
END   
HET    28T             39
HETNAM     28T 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline
FORMUL      28T    C13 H20 N2 O4

RESIDUE   28U     42
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     4 C6   C3   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H11  H12  H13
CONECT      C13    3 C15  C12  C14
CONECT      C15    4 C13  H15  H16  H17
CONECT      O16    2 C3   H18
CONECT      C3     4 C4   C5   O16  C2
CONECT      C2     3 C3   C1   H19
CONECT      C1     3 C2   H20  H21
CONECT      C9     4 C8   C11  H22  H23
CONECT      C11    4 C9   C12  H24  H25
CONECT      C12    3 C13  C11  H26
CONECT      C14    4 C13  H28  H29  H30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 O16
CONECT      H19    1 C2
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C14
END   
HET    28U             42
HETSYN     28U trans-Nerolidol
HETNAM     28U (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
FORMUL      28U    C15 H26 O1

RESIDUE   28V     59
CONECT      S1     4 O2   O3   N4   C33
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   C5   H1
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      C11    3 C8   C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O31
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  H9
CONECT      C19    3 C17  C20  C26
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  N24  H10
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  H11
CONECT      C26    3 C19  C25  H12
CONECT      C27    4 C15  C28  C29  C30
CONECT      C28    4 C27  H13  H14  H15
CONECT      C29    4 C27  H16  H17  H18
CONECT      C30    4 C27  H19  H20  H21
CONECT      O31    2 C14  C32
CONECT      C32    4 O31  H22  H23  H24
CONECT      C33    4 S1   H25  H26  H27
CONECT      H1     1 N4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 N22
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C33
END   
HET    28V             59
HETNAM     28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydr
HETNAM   2 28V opyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamid
HETNAM   3 28V e
FORMUL      28V    C24 H27 N3 O4 S1

RESIDUE   28W     63
CONECT      CAL    3 CAJ  CBB  H1
CONECT      CAJ    3 CAL  CAI  H2
CONECT      CAI    3 CAJ  CAK  H3
CONECT      CAK    3 CAI  CAM  H4
CONECT      CAM    3 CAK  CBB  H5
CONECT      CBB    3 CAL  CAM  CAQ
CONECT      CAQ    4 CBB  NAU  H6   H7
CONECT      NAU    3 CAQ  CAZ  H8
CONECT      CAZ    3 NAU  OAE  CBI
CONECT      OAE    1 CAZ
CONECT      CBI    4 CAZ  N    CBD  H9
CONECT      N      3 CBI  CA   H10
CONECT      CA     4 N    CB   C    H12
CONECT      CB     4 CA   CG   H13  H14
CONECT      CG     4 CB   CD2  CD1  H15
CONECT      CD2    4 CG   H16  H17  H18
CONECT      CD1    4 CG   H19  H20  H21
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      NAT    3 C    OAG  H22
CONECT      OAG    2 NAT  H23
CONECT      CBD    3 CBI  CBF  CBC
CONECT      CBF    3 CBD  CAO  CBE
CONECT      CAO    3 CBF  CAN  H24
CONECT      CAN    3 CAO  CBA  H25
CONECT      CBA    3 CAN  CLH  CAP
CONECT      CLH    1 CBA
CONECT      CAP    3 CBA  CBE  H26
CONECT      CBE    3 CBF  CAP  NAW
CONECT      NAW    3 CBE  CBC  H27
CONECT      CBC    3 CBD  NAW  CAX
CONECT      CAX    3 CBC  OAC  NAS
CONECT      OAC    1 CAX
CONECT      NAS    3 CAX  OAF  H28
CONECT      OAF    2 NAS  H29
CONECT      H1     1 CAL
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 NAU
CONECT      H9     1 CBI
CONECT      H10    1 N
CONECT      H12    1 CA
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CG
CONECT      H16    1 CD2
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CD1
CONECT      H20    1 CD1
CONECT      H21    1 CD1
CONECT      H22    1 NAT
CONECT      H23    1 OAG
CONECT      H24    1 CAO
CONECT      H25    1 CAN
CONECT      H26    1 CAP
CONECT      H27    1 NAW
CONECT      H28    1 NAS
CONECT      H29    1 OAF
END   
HET    28W             63
HETNAM     28W 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-met
HETNAM   2 28W hyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydr
HETNAM   3 28W oxy-1H-indole-2-carboxamide
FORMUL      28W    C24 H28 Cl1 N5 O5

RESIDUE   28X     36
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H2   H
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   P59
CONECT      P59    4 OG1  O60  O69  O61
CONECT      O60    1 P59
CONECT      O69    2 P59  H58
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      O      1 C
CONECT      O61    2 P59  C62
CONECT      C62    4 O61  C63  H64  H65
CONECT      C63    4 C62  C64  H66  H67
CONECT      C64    4 C63  O66  C67  H68
CONECT      O66    2 C64  H69
CONECT      C67    4 C64  O68  H70  H71
CONECT      O68    2 C67  H72
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      HB     1 CB
xxCONECT      H58    1 O69
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H64    1 C62
CONECT      H65    1 C62
CONECT      H66    1 C63
CONECT      H67    1 C63
CONECT      H68    1 C64
CONECT      H69    1 O66
CONECT      H70    1 C67
CONECT      H71    1 C67
CONECT      H72    1 O68
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    28X             36
HETNAM     28X O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphory
HETNAM   2 28X l]-L-threonine
FORMUL      28X    C8 H18 N1 O8 P1

RESIDUE   28Y     18
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     2 CAB  C2
CONECT      N3     3 C4   CAD  C2
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   H3
CONECT      N9     2 C4   C8
CONECT      CAD    3 N3   CAB  H5
CONECT      CAB    3 N2   CAD  H6
CONECT      C2     3 N1   N2   N3
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N7
CONECT      H5     1 CAD
CONECT      H6     1 CAB
END   
HET    28Y             18
HETSYN     28Y N2,3-ethenoguanine
HETNAM     28Y 3H-imidazo[2,1-b]purin-4(5H)-one
FORMUL      28Y    C7 H5 N5 O1

RESIDUE   28Z     67
CONECT      O4     1 C4
CONECT      C4     3 O4   C4A  N3
CONECT      C4A    3 C4   C8A  N5
CONECT      N3     3 C4   C2   H4
CONECT      C8A    3 C4A  N8   N1
CONECT      N5     2 C4A  C6
CONECT      C2     3 N3   N1   N2
CONECT      N8     2 C8A  C7
CONECT      N1     2 C8A  C2
CONECT      C6     3 N5   C7   C9
CONECT      N2     3 C2   H2   H3
CONECT      C7     3 N8   C6   H1
CONECT      C9     4 C6   N10  H5   H6
CONECT      N10    3 C9   CBH  H7
CONECT      CBH    3 N10  CAL  CAK
CONECT      CAL    3 CBH  CAN  H10
CONECT      CAK    3 CBH  CAM  H8
CONECT      CAN    3 CAL  CBI  H11
CONECT      CAM    3 CAK  CBI  H9
CONECT      CBI    3 CAN  CAM  CBF
CONECT      CBF    3 CBI  OAF  NBA
CONECT      OAF    1 CBF
CONECT      NBA    3 CBF  CBO  H12
CONECT      CBO    4 NBA  CBD  CAS  H13
CONECT      CBD    3 CBO  OAI  OAD
CONECT      OAI    1 CBD
CONECT      CAS    4 CBO  CAQ  H15  H16
CONECT      CAQ    4 CAS  CBE  H17  H18
CONECT      CBE    3 CAQ  OAE  N
CONECT      OAE    1 CBE
CONECT      OAD    2 CBD  H14
CONECT      N      3 CBE  CA   H19
CONECT      CA     4 N    C    CB   H20
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   H22  H23
CONECT      CG     4 CB   CD   H24  H25
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H26
CONECT      O      2 C    H21
CONECT      H4     1 N3
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H1     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N10
CONECT      H10    1 CAL
CONECT      H8     1 CAK
CONECT      H11    1 CAN
CONECT      H9     1 CAM
CONECT      H12    1 NBA
CONECT      H13    1 CBO
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H14    1 OAD
CONECT      H19    1 N
CONECT      H20    1 CA
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 CG
CONECT      H25    1 CG
CONECT      H26    1 OE2
CONECT      H21    1 O
END   
HET    28Z             67
HETNAM     28Z N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a
HETNAM   2 28Z mino}benzoyl)-L-gamma-glutamyl-L-glutamic acid
FORMUL      28Z    C24 H26 N8 O9

RESIDUE   290     17
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   C61
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     3 C4   C2   HN3
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      C61    4 C6   H61 H61A H61B
CONECT      N9     3 C4   C8   HN9
CONECT      N7     2 C5   C8
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     H61B    1 C61
CONECT      HN9    1 N9
END   
HET    290             17
HETNAM     290 6-methyl-3,9-dihydro-2H-purin-2-one
FORMUL      290    C6 H6 N4 O1

RESIDUE   291     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H71  H72
CONECT      O1     2 C1   C9
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C8
CONECT      C8     3 O7   N1   O8
CONECT      N1     3 C8   HN1 HN1A
CONECT      O8     1 C8
CONECT      C9     4 O1   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H11A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    291             39
HETSYN     291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he
HETSYN   2 291 ptoside; prop-2-en-1-yl 7-O-carbamoyl-L-glycero-D-manno
HETSYN   3 291 -heptoside; prop-2-en-1-yl 7-O-carbamoyl-L-glycero-mann
HETSYN   4 291 o-heptoside
HETNAM     291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he
HETNAM   2 291 ptopyranoside
FORMUL      291    C11 H19 N1 O8

RESIDUE   292     39
CONECT      C1     4 C2   C3  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   N9
CONECT      N7     3 C6   N8   H7
CONECT      N8     2 C4   N7
CONECT      N9     3 C6   C10  H9
CONECT      C10    3 N9   C11  O22
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C21  H18
CONECT      C19    3 C14  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  H21
CONECT      O22    1 C10
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    292             39
HETSYN     292 PNU-292137 INHIBITOR
HETNAM     292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI
HETNAM   2 292 DE
FORMUL      292    C18 H17 N3 O1

RESIDUE   293     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H71  H72
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   HO7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    293             27
HETSYN     293 (2S,4R,5S,6R)-6-((S)-1,2-dihydroxyethyl)tetrahydro-2H-p
HETSYN   2 293 yran-2,4,5-triol; 2-deoxy-L-glycero-D-manno-heptose; 2-
HETSYN   3 293 deoxy-beta-L-galacto-heptose; 2-deoxy-L-galacto-heptose
HETSYN   4 293 ; 2-deoxy-galacto-heptose
HETNAM     293 2-deoxy-beta-L-galacto-heptopyranose
FORMUL      293    C7 H14 O6

RESIDUE   294     48
CONECT      C10    4 C5   C9   H10 H10A
CONECT      C14    3 C15  C19  S11
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C21    3 C22  C26  O20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C24  F28  F29  F30
CONECT      O1     2 N2   HO1
CONECT      N2     3 O1   C3   HN2
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C10  C3   C6   S11
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     4 C10  O8   H9   H9A
CONECT      S11    4 C14  C5   O12  O13
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O20    2 C17  C21
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    294             48
HETNAM     294 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulf
HETNAM   2 294 onyl)tetrahydro-2H-pyran-4-carboxamide
FORMUL      294    C19 H18 F3 N1 O6 S1

RESIDUE   295     23
CONECT      C1     3 C    C2   H1
CONECT      C      3 C1   C5   H
CONECT      C5     3 C    C4   F1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C6
CONECT      C6     4 C2   O4   C7   H6
CONECT      O4     2 C6   HO4
CONECT      C7     4 C6   C8   O3   H7
CONECT      C8     3 C7   O1   O
CONECT      O1     1 C8
CONECT      O      2 C8   HO
CONECT      O3     2 C7   HO3
CONECT      F1     1 C5
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      HO     1 O
CONECT      HO3    1 O3
END   
HET    295             23
HETNAM     295 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
FORMUL      295    C9 H9 F1 O4

RESIDUE   296     27
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   C9
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  HN10 HN1A
CONECT      C11    4 C9   C12  F1   F2
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT     HO14    1 O14
END   
HET    296             27
HETNAM     296 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic 
HETNAM   2 296 acid
FORMUL      296    C10 H11 F2 N1 O3

RESIDUE   297     42
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13 HN14 HN1B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT     HN1B    1 N14
END   
HET    297             42
HETNAM     297 dodecane-1,12-diamine
FORMUL      297    C12 H28 N2

RESIDUE   298     34
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    298             34
HETNAM     298 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylid
HETNAM   2 298 ene]butane-1,4-diamine
FORMUL      298    C12 H20 N2

RESIDUE   299     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   O13
CONECT      C6     3 C1   C5   C12
CONECT      C7     4 C2   H71  H72  H73
CONECT      C11    3 C4   O20  H11
CONECT      C12    3 C6   O22  H12
CONECT      O13    2 C5   P14
CONECT      P14    4 O13  O15  O16  O17
CONECT      O15    2 P14  H15
CONECT      O16    2 P14  H16
CONECT      O17    1 P14
CONECT      O20    1 C11
CONECT      O22    1 C12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
END   
HET    299             25
HETSYN     299 RU78299
HETNAM     299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE
FORMUL      299    C9 H9 O6 P1

RESIDUE   29A     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  N14
CONECT      C10    3 C9   C11 CL23
CONECT      C11    3 C10  N12  O24
CONECT      N12    3 C11  C13  C15
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C9   C13
CONECT      C15    3 N12  C16  C20
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C15  C19  H20
CONECT      F21    1 C2
CONECT      F22    1 C4
CONECT     CL23    1 C10
CONECT      O24    1 C11
CONECT      C25    4 C16  H25 H25A H25B
CONECT      C26    3 C19  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29 HN28
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT     HN28    1 N28
CONECT     HO31    1 O31
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    29A             49
HETNAM     29A 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-
HETNAM   2 29A 1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
FORMUL      29A    C21 H18 Cl1 F2 N3 O4

RESIDUE   29B     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   N10
CONECT      N10    3 N9   C11 HN10
CONECT      C11    3 C7   N10  H11
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      F18    1 C2
CONECT     HN10    1 N10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    29B             28
HETNAM     29B 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
FORMUL      29B    C14 H10 F1 N3

RESIDUE   29C     83
CONECT      O4     1 C4
CONECT      C4     3 O4   C4A  N3
CONECT      C4A    3 C4   C8A  N5
CONECT      N3     3 C4   C2   H4
CONECT      C8A    3 C4A  N8   N1
CONECT      N5     2 C4A  C6
CONECT      C2     3 N3   N1   N2
CONECT      N8     2 C8A  C7
CONECT      N1     2 C8A  C2
CONECT      C6     3 N5   C7   C9
CONECT      N2     3 C2   H2   H3
CONECT      C7     3 N8   C6   H1
CONECT      C9     4 C6   N10  H5   H6
CONECT      N10    3 C9   CBP  H7
CONECT      CBP    3 N10  CAN  CAO
CONECT      CAN    3 CBP  CAP  H10
CONECT      CAO    3 CBP  CAQ  H8
CONECT      CAP    3 CAN  CBQ  H11
CONECT      CAQ    3 CAO  CBQ  H9
CONECT      CBQ    3 CAP  CAQ  CBN
CONECT      CBN    3 CBQ  OAH  NBG
CONECT      OAH    1 CBN
CONECT      NBG    3 CBN  CBX  H12
CONECT      CBX    4 NBG  CBK  CAX  H13
CONECT      CBK    3 CBX  OAE  OAL
CONECT      OAE    1 CBK
CONECT      CAX    4 CBX  CAU  H15  H16
CONECT      CAU    4 CAX  CBM  H17  H18
CONECT      CBM    3 CAU  OAG  NBF
CONECT      OAG    1 CBM
CONECT      OAL    2 CBK  H14
CONECT      NBF    3 CBM  CBW  H19
CONECT      CBW    4 NBF  CBJ  CAW  H20
CONECT      CBJ    3 CBW  OAK  OAD
CONECT      OAK    1 CBJ
CONECT      CAW    4 CBW  CAT  H22  H23
CONECT      CAT    4 CAW  CBL  H24  H25
CONECT      CBL    3 CAT  OAF  N
CONECT      OAF    1 CBL
CONECT      OAD    2 CBJ  H21
CONECT      N      3 CBL  CA   H26
CONECT      CA     4 N    C    CB   H27
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H29  H30
CONECT      CG     4 CB   CD   H31  H32
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H33
CONECT      OXT    2 C    H28
CONECT      H4     1 N3
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H1     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N10
CONECT      H10    1 CAN
CONECT      H8     1 CAO
CONECT      H11    1 CAP
CONECT      H9     1 CAQ
CONECT      H12    1 NBG
CONECT      H13    1 CBX
CONECT      H15    1 CAX
CONECT      H16    1 CAX
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H14    1 OAL
CONECT      H19    1 NBF
CONECT      H20    1 CBW
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H21    1 OAD
CONECT      H26    1 N
CONECT      H27    1 CA
CONECT      H29    1 CB
CONECT      H30    1 CB
CONECT      H31    1 CG
CONECT      H32    1 CG
CONECT      H33    1 OE1
CONECT      H28    1 OXT
END   
HET    29C             83
HETNAM     29C N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a
HETNAM   2 29C mino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gluta
HETNAM   3 29C mic acid
FORMUL      29C    C29 H33 N9 O12

RESIDUE   29D     99
CONECT      O4     1 C4
CONECT      C4     3 O4   C4A  N3
CONECT      C4A    3 C4   C8A  N5
CONECT      N3     3 C4   C2   H4
CONECT      C8A    3 C4A  N8   N1
CONECT      N5     2 C4A  C6
CONECT      C2     3 N3   N1   N2
CONECT      N8     2 C8A  C7
CONECT      N1     2 C8A  C2
CONECT      C6     3 N5   C7   C9
CONECT      N2     3 C2   H2   H3
CONECT      C7     3 N8   C6   H1
CONECT      C9     4 C6   N10  H5   H6
CONECT      N10    3 C9   CBX  H7
CONECT      CBX    3 N10  CAQ  CAR
CONECT      CAQ    3 CBX  CAS  H10
CONECT      CAR    3 CBX  CAT  H8
CONECT      CAS    3 CAQ  CBY  H11
CONECT      CAT    3 CAR  CBY  H9
CONECT      CBY    3 CAS  CAT  CBV
CONECT      CBV    3 CBY  OAJ  NBM
CONECT      OAJ    1 CBV
CONECT      NBM    3 CBV  CCG  H12
CONECT      CCG    4 NBM  CBR  CBC  H13
CONECT      CBR    3 CCG  OAO  OAF
CONECT      OAO    1 CBR
CONECT      CBC    4 CCG  CAY  H15  H16
CONECT      CAY    4 CBC  CBU  H17  H18
CONECT      CBU    3 CAY  OAI  NBL
CONECT      OAI    1 CBU
CONECT      OAF    2 CBR  H14
CONECT      NBL    3 CBU  CCF  H19
CONECT      CCF    4 NBL  CBQ  CBB  H20
CONECT      CBQ    3 CCF  OAN  OAE
CONECT      OAN    1 CBQ
CONECT      CBB    4 CCF  CAX  H22  H23
CONECT      CAX    4 CBB  CBT  H24  H25
CONECT      CBT    3 CAX  OAH  NBK
CONECT      OAH    1 CBT
CONECT      OAE    2 CBQ  H21
CONECT      NBK    3 CBT  CCE  H26
CONECT      CCE    4 NBK  CBP  CBA  H27
CONECT      CBP    3 CCE  OAM  OAD
CONECT      OAM    1 CBP
CONECT      CBA    4 CCE  CAW  H29  H30
CONECT      CAW    4 CBA  CBS  H31  H32
CONECT      CBS    3 CAW  OAG  N
CONECT      OAG    1 CBS
CONECT      OAD    2 CBP  H28
CONECT      N      3 CBS  CA   H33
CONECT      CA     4 N    C    CB   H34
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H36  H37
CONECT      CG     4 CB   CD   H38  H39
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H40
CONECT      OXT    2 C    H35
CONECT      H4     1 N3
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H1     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N10
CONECT      H10    1 CAQ
CONECT      H8     1 CAR
CONECT      H11    1 CAS
CONECT      H9     1 CAT
CONECT      H12    1 NBM
CONECT      H13    1 CCG
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 CAY
CONECT      H18    1 CAY
CONECT      H14    1 OAF
CONECT      H19    1 NBL
CONECT      H20    1 CCF
CONECT      H22    1 CBB
CONECT      H23    1 CBB
CONECT      H24    1 CAX
CONECT      H25    1 CAX
CONECT      H21    1 OAE
CONECT      H26    1 NBK
CONECT      H27    1 CCE
CONECT      H29    1 CBA
CONECT      H30    1 CBA
CONECT      H31    1 CAW
CONECT      H32    1 CAW
CONECT      H28    1 OAD
CONECT      H33    1 N
CONECT      H34    1 CA
CONECT      H36    1 CB
CONECT      H37    1 CB
CONECT      H38    1 CG
CONECT      H39    1 CG
CONECT      H40    1 OE1
CONECT      H35    1 OXT
END   
HET    29D             99
HETNAM     29D N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a
HETNAM   2 29D mino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma
HETNAM   3 29D -glutamyl-L-glutamic acid
FORMUL      29D    C34 H40 N10 O15

RESIDUE   29E     40
CONECT      C      4 N    H1   H2   H3
CONECT      N      3 C    C1   H4
CONECT      C1     4 N    C2   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C14  O    H10
CONECT      C14    3 C3   S    C15
CONECT      S      2 C14  C17
CONECT      C17    3 S    C16  H11
CONECT      C16    3 C17  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      O      2 C3   C4
CONECT      C4     3 O    C13  C5
CONECT      C13    3 C4   C12  C8
CONECT      C12    3 C13  C11  H14
CONECT      C11    3 C12  C10  H15
CONECT      C10    3 C11  C9   H16
CONECT      C9     3 C10  C8   H17
CONECT      C8     3 C13  C9   C7
CONECT      C7     3 C8   C6   H18
CONECT      C6     3 C7   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C17
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C7
CONECT      H19    1 C6
CONECT      H20    1 C5
END   
HET    29E             40
HETSYN     29E Duloxetine
HETNAM     29E (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)p
HETNAM   2 29E ropan-1-amine
FORMUL      29E    C18 H19 N O S

RESIDUE   29F     39
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C10  C11  HN
CONECT      O      1 C11
CONECT      C1     4 C    C2   C3   C4
CONECT      N1     2 C10  C17
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 N    N1   C7
CONECT      C11    3 N    O    C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N1   C12  C16
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    29F             39
HETNAM     29F 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
FORMUL      29F    C18 H18 N2 O1

RESIDUE   29G     18
CONECT      NAB    3 CAJ  H1   H2
CONECT      CAJ    3 NAB  NAG  C5
CONECT      NAG    2 CAJ  CAI
CONECT      C5     3 CAJ  C6   C4
CONECT      C6     3 C5   N1   H3
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAH
CONECT      NAH    2 C4   CAI
CONECT      CAI    3 NAG  NAH  NAA
CONECT      NAA    3 CAI  H5   H6
CONECT      H1     1 NAB
CONECT      H2     1 NAB
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 NAA
CONECT      H6     1 NAA
END   
HET    29G             18
HETNAM     29G pyrimido[4,5-d]pyrimidine-2,4-diamine
FORMUL      29G    C6 H6 N6

RESIDUE   29H     17
CONECT      NAH    3 CAJ  CAI  H1
CONECT      CAJ    3 NAH  OAB  C5
CONECT      OAB    1 CAJ
CONECT      C5     3 CAJ  C6   C4
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAG
CONECT      NAG    2 C4   CAI
CONECT      CAI    3 NAH  NAG  NAA
CONECT      NAA    3 CAI  H4   H5
CONECT      H1     1 NAH
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 NAA
CONECT      H5     1 NAA
END   
HET    29H             17
HETNAM     29H 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one
FORMUL      29H    C6 H5 N5 O1

RESIDUE   29I     75
CONECT      C11    3 C12  C10  H1
CONECT      C14    3 C9   C13  H2
CONECT      C9     3 C14  C8   C10
CONECT      C13    3 C14  C12  O1
CONECT      C8     3 C9   N2   N1
CONECT      C5     3 N2   C6   C4
CONECT      C1     3 C2   O    N
CONECT      N2     3 C8   C5   C15
CONECT      C12    3 C11  C13  BR
CONECT      C19    3 C18  C20  C24
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C5   N1   C7
CONECT      C18    4 C19  O3   H4   H5
CONECT      C21    3 C20  C22  H6
CONECT      C20    3 C19  C21  H7
CONECT      C10    3 C11  C9   H8
CONECT      C16    4 N3   C15  H9   H10
CONECT      C17    3 O2   O3   N3
CONECT      C24    3 C19  C23  H11
CONECT      C28    3 C27  C30  O4
CONECT      C29    4 O4   H12  H13  H14
CONECT      C27    3 C28  C26  H15
CONECT      C25    3 C26  C15  C32
CONECT      C23    3 C24  C22  H16
CONECT      C26    3 C27  C25  H17
CONECT      O2     1 C17
CONECT      O3     2 C18  C17
CONECT      C22    3 C21  C23  H18
CONECT      N3     3 C16  C17  H19
CONECT      C15    4 N2   C16  C25  H20
CONECT      C32    3 C25  C30  H21
CONECT      C30    3 C28  C32  O5
CONECT      O5     2 C30  C31
CONECT      C31    4 O5   H22  H23  H24
CONECT      O4     2 C28  C29
CONECT      C4     3 C5   C3   H25
CONECT      O1     2 C13  H26
CONECT      BR     1 C12
CONECT      N1     2 C8   C6
CONECT      C7     3 C6   C2   H27
CONECT      C2     3 C1   C3   C7
CONECT      O      1 C1
CONECT      N      3 C1   C    H28
CONECT      C      4 N    H29  H30  H31
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C3
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C10
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C24
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C27
CONECT      H16    1 C23
CONECT      H17    1 C26
CONECT      H18    1 C22
CONECT      H19    1 N3
CONECT      H20    1 C15
CONECT      H21    1 C32
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C4
CONECT      H26    1 O1
CONECT      H27    1 C7
CONECT      H28    1 N
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 C
END   
HET    29I             75
HETNAM     29I (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phen
HETNAM   2 29I yl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimeth
HETNAM   3 29I oxyphenyl)ethyl]carbamate
FORMUL      29I    C33 H31 Br1 N4 O6

RESIDUE   29J     44
CONECT      O1     2 C5   H1
CONECT      C5     4 O1   C    C4   C6
CONECT      C      4 C5   C1   H2   H3
CONECT      C4     4 C5   C3   H4   H5
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     4 C    C2   H10  H11
CONECT      C6     4 C5   C13  C7   H12
CONECT      C13    4 C6   N    H13  H14
CONECT      N      3 C13  C15  C14
CONECT      C15    4 N    H16  H17  H18
CONECT      C14    4 N    H19  H20  H21
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H22
CONECT      C11    3 C12  C10  H23
CONECT      C10    3 C11  O    C9
CONECT      O      2 C10  H24
CONECT      C9     3 C10  C8   H25
CONECT      C8     3 C7   C9   H26
CONECT      H1     1 O1
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 O
CONECT      H25    1 C9
CONECT      H26    1 C8
END   
HET    29J             44
HETNAM     29J 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]
HETNAM   2 29J phenol
FORMUL      29J    C16 H25 N1 O2

RESIDUE   29K     63
CONECT      C10    3 C02  C09  C11
CONECT      C13    3 C12  C14  N21
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C15  C19  H2
CONECT      C22    4 N21  C23  H3   H4
CONECT      C24    4 C23  C25  H5   H6
CONECT      C28    3 N27  C29  C33
CONECT      O01    1 C02
CONECT      C02    3 C10  O01  N03
CONECT      N03    3 C02  C04  H7
CONECT      C04    4 N03  C05  C09  H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  C07  C08  H11
CONECT      C07    4 C06  H12  H13  H14
CONECT      C08    4 C06  H15  H16  H17
CONECT      C09    3 C10  C04  C14
CONECT      C11    3 C10  C12  C33
CONECT      C12    3 C13  C11  N27
CONECT      C14    3 C13  C15  C09
CONECT      C16    3 C15  C17  N21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N21    3 C13  C22  C16
CONECT      C23    4 C22  C24  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      N26    3 C25  H24  H25
CONECT      N27    3 C28  C12  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C28  C11  C32
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 N03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N26
CONECT      H25    1 N26
CONECT      H27    1 N27
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
END   
HET    29K             63
HETNAM     29K (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tet
HETNAM   2 29K rahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
FORMUL      29K    C28 H30 N4 O1

RESIDUE   29L     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C21
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N9   H4
CONECT      N9     3 C8   N10  C18
CONECT      N10    2 N9   C11
CONECT      C11    3 C7   N10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  N15  H6
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H7
CONECT      C17    3 C12  C16  H8
CONECT      C18    4 N9   C19  H9   H10
CONECT      C19    4 C18  O20  H11  H12
CONECT      O20    2 C19  H13
CONECT      C21    4 C4   C22  H14  H15
CONECT      C22    4 C21  C23  H16  H17
CONECT      C23    3 C3   C22  N24
CONECT      N24    2 C23  O25
CONECT      O25    2 N24  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 O20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 O25
END   
HET    29L             43
HETNAM     29L 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-
HETNAM   2 29L 3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
FORMUL      29L    C19 H18 N4 O2

RESIDUE   29M     68
CONECT      C      3 C1   C7   C25
CONECT      F      1 C11
CONECT      N      3 C3   C4   H1
CONECT      O      2 C13  C14
CONECT      S      4 O1   N2   O2   C24
CONECT      C1     3 C    C2   H2
CONECT      N1     3 C15  C16  C17
CONECT      O1     1 S
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 S    C2   H4
CONECT      O2     1 S
CONECT      C3     3 N    C2   C6
CONECT      C4     3 N    C5   C15
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C    C6   H5
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 F    C10  C12
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 O    C8   C12
CONECT      C14    4 O    H9   H10  H11
CONECT      C15    4 N1   C4   H12  H13
CONECT      C16    4 N1   H14  H15  H16
CONECT      C17    4 N1   C18  H17  H18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 S    H24  H25  H26
CONECT      C25    4 C    C26  C27  H27
CONECT      C26    4 C25  H28  H29  H30
CONECT      C27    4 C25  H31  H32  H33
CONECT      H1     1 N
CONECT      H2     1 C1
CONECT      H4     1 N2
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
END   
HET    29M             68
HETNAM     29M N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methox
HETNAM   2 29M yphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonami
HETNAM   3 29M de
FORMUL      29M    C28 H32 F1 N3 O3 S1

RESIDUE   29N     39
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   N3   H1   H2
CONECT      N3     3 C2   C4   C13
CONECT      C4     4 N3   N5   H3   H4
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 N1   N5   H5   H6
CONECT      C7     3 N1   C8   O9
CONECT      C8     4 C7   C16  H7   H8
CONECT      O9     1 C7
CONECT      C10    3 N5   C11  O12
CONECT      C11    4 C10  C19  H9   H10
CONECT      O12    1 C10
CONECT      C13    3 N3   C14  O15
CONECT      C14    4 C13  C25  H11  H12
CONECT      O15    1 C13
CONECT      C16    4 C8   H13  H14  H15
CONECT      C19    4 C11  H16  H17  H18
CONECT      C25    4 C14  H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    29N             39
HETSYN     29N 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-o
HETSYN   2 29N ne, bound form
HETNAM     29N 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
FORMUL      29N    C12 H21 N3 O3

RESIDUE   29O     33
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C1   C5   H3
CONECT      N1     3 C1   C8   H4
CONECT      N2     3 C5   C7   H5
CONECT      C7     3 N2   O2   C10
CONECT      C8     3 N1   C9   O1
CONECT      C9     4 C8   H6   H7   BR1
CONECT      O1     1 C8
CONECT      O2     1 C7
CONECT      C10    4 C7   H9   H10  BR2
CONECT      N3     3 C3   C11  H12
CONECT      C11    3 N3   O3   C12
CONECT      O3     1 C11
CONECT      C12    4 C11  H13  H14  BR3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 N2
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H12    1 N3
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      BR1    1 C9
CONECT      BR2    1 C10
CONECT      BR3    1 C12
END   
HET    29O             33
HETNAM     29O N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
FORMUL      29O    C12 H12 Br3 N3 O3

RESIDUE   29P     55
CONECT      O4A    1 C9A
CONECT      C9A    3 O4A  O3A  C8A
CONECT      O3A    2 C9A  H1
CONECT      C8A    4 C9A  C7A  H2   H3
CONECT      C7A    4 C8A  C3A  H4   H5
CONECT      C3A    3 C7A  C2A  C4A
CONECT      C2A    3 C3A  C5A  C1A
CONECT      C5A    4 C2A  C6A  H6   H7
CONECT      C6A    3 C5A  O1A  O2A
CONECT      O1A    2 C6A  H8
CONECT      O2A    1 C6A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    4 C1A  H9   H10  H11
CONECT      NA     3 C1A  C4A  H12
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    4 C4A  C1B  H13  H14
CONECT      C1B    4 CHB  C2B  NB   H15
CONECT      C2B    3 C1B  C5B  C3B
CONECT      C5B    4 C2B  C6B  H16  H17
CONECT      C6B    3 C5B  O1B  O2B
CONECT      O1B    1 C6B
CONECT      O2B    2 C6B  H18
CONECT      NB     3 C1B  C4B  H19
CONECT      C4B    3 NB   O5B  C3B
CONECT      O5B    1 C4B
CONECT      C3B    3 C2B  C4B  C7B
CONECT      C7B    4 C3B  C8B  H20  H21
CONECT      C8B    4 C7B  C9B  H22  H23
CONECT      C9B    3 C8B  O3B  O4B
CONECT      O3B    2 C9B  H24
CONECT      O4B    1 C9B
CONECT      H1     1 O3A
CONECT      H2     1 C8A
CONECT      H3     1 C8A
CONECT      H4     1 C7A
CONECT      H5     1 C7A
CONECT      H6     1 C5A
CONECT      H7     1 C5A
CONECT      H8     1 O1A
CONECT      H9     1 CHA
CONECT      H10    1 CHA
CONECT      H11    1 CHA
CONECT      H12    1 NA
CONECT      H13    1 CHB
CONECT      H14    1 CHB
CONECT      H15    1 C1B
CONECT      H16    1 C5B
CONECT      H17    1 C5B
CONECT      H18    1 O2B
CONECT      H19    1 NB
CONECT      H20    1 C7B
CONECT      H21    1 C7B
CONECT      H22    1 C8B
CONECT      H23    1 C8B
CONECT      H24    1 O3B
END   
HET    29P             55
HETSYN     29P Dipyrromethanone
HETNAM     29P 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth
HETNAM   2 29P yl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-d
HETNAM   3 29P ihydro-1H-pyrrol-3-yl]propanoic acid
FORMUL      29P    C20 H24 N2 O9

RESIDUE   29Q     33
CONECT      CL     1 C13
CONECT      C13    3 CL   C12  C14
CONECT      C12    3 C13  C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      C10    3 C11  C15  C
CONECT      C      4 C10  O    C5   N
CONECT      O      2 C    H5
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C5   C9   C1
CONECT      C1     3 C4   N    N1
CONECT      N      3 C    C1   C3
CONECT      C3     4 N    C2   H10  H12
CONECT      C2     4 C3   N1   H11  H13
CONECT      N1     2 C1   C2
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 O
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C2
END   
HET    29Q             33
HETNAM     29Q (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]is
HETNAM   2 29Q oindol-5-ol
FORMUL      29Q    C16 H13 Cl1 N2 O1

RESIDUE   29R     50
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C31  HN2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CM7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C11
CONECT      C11    4 N9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H17
CONECT      C31    4 N2   C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
CONECT      H17    1 O17
CONECT      H37    1 O37
END   
HET    29R             50
HETNAM     29R 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE
FORMUL      29R    C16 H24 N5 O5 1+

RESIDUE   29S     69
CONECT      CAE    4 CAD  NAF  H1   H2
CONECT      CAD    4 CAE  CAC  H3   H4
CONECT      CAC    4 CAD  CAB  H5   H6
CONECT      CAB    4 CAC  CAA  H7   H8
CONECT      CAA    4 CAB  CAG  H9   H10
CONECT      CAG    4 CAA  NAF  H11  H12
CONECT      NAF    3 CAE  CAG  CAH
CONECT      CAH    4 NAF  CAI  H14  H15
CONECT      CAI    4 CAH  OAJ  H16  H17
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  H18
CONECT      CAM    3 CAL  CAN  H19
CONECT      CAP    3 CAK  CAO  H20
CONECT      CAO    3 CAP  CAN  H21
CONECT      CAN    3 CAM  CAO  CAQ
CONECT      CAQ    4 CAN  NAR  H22  H23
CONECT      NAR    3 CAQ  CAS  CAV
CONECT      CAS    3 NAR  CBD  CAT
CONECT      CBD    3 CAS  CBE  H24
CONECT      CBE    3 CBD  CBF  H25
CONECT      CBF    3 CBE  OBI  CBG
CONECT      OBI    2 CBF  H26
CONECT      CBG    3 CBF  CAT  H27
CONECT      CAT    3 CAS  CBG  CAU
CONECT      CAU    3 CAT  CBH  CAV
CONECT      CBH    4 CAU  H28  H29  H30
CONECT      CAV    3 NAR  CAU  CAW
CONECT      CAW    3 CAV  CAX  CBB
CONECT      CAX    3 CAW  CAY  H31
CONECT      CAY    3 CAX  CAZ  H32
CONECT      CAZ    3 CAY  OBC  CBA
CONECT      OBC    2 CAZ  H33
CONECT      CBA    3 CAZ  CBB  H34
CONECT      CBB    3 CAW  CBA  H35
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAP
CONECT      H21    1 CAO
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CBD
CONECT      H25    1 CBE
CONECT      H26    1 OBI
CONECT      H27    1 CBG
CONECT      H28    1 CBH
CONECT      H29    1 CBH
CONECT      H30    1 CBH
CONECT      H31    1 CAX
CONECT      H32    1 CAY
CONECT      H33    1 OBC
CONECT      H34    1 CBA
CONECT      H35    1 CBB
END   
HET    29S             69
HETSYN     29S 1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)
HETSYN   2 29S -3-methyl-1H-indol-5-ol
HETNAM     29S Bazedoxifene
FORMUL      29S    C30 H34 N2 O3

RESIDUE   29T     45
CONECT      C10    3 C14  C0V  H1
CONECT      C11    3 C14  N0W  H2
CONECT      C14    3 C10  C11  C16
CONECT      C16    2 C14  N19
CONECT      C00    3 C01  C05  H3
CONECT      C01    3 C00  C02  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      O0A    2 C04  C0C
CONECT      C0C    3 O0A  C0V  C0Z
CONECT      C0V    3 C10  C0C  N0W
CONECT      N0W    3 C11  C0V  C0X
CONECT      C0X    3 N0W  C0Y  H7
CONECT      C0Y    3 C0X  C0Z  H8
CONECT      C0Z    3 C0C  C0Y  H9
CONECT      N19    1 C16
CONECT      O0B    2 C05  C0D
CONECT      C0D    4 O0B  C0E  H10  H11
CONECT      C0E    4 C0D  N0H  H12  H13
CONECT      N0H    3 C0E  C0K  C0P
CONECT      C0K    3 N0H  N0M  O0Q
CONECT      N0M    3 C0K  C0N  H14
CONECT      C0N    3 N0M  C0O  O0S
CONECT      C0O    3 C0N  C0P  H15
CONECT      C0P    3 N0H  C0O  H16
CONECT      O0Q    1 C0K
CONECT      O0S    1 C0N
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C00
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C0X
CONECT      H8     1 C0Y
CONECT      H9     1 C0Z
CONECT      H10    1 C0D
CONECT      H11    1 C0D
CONECT      H12    1 C0E
CONECT      H13    1 C0E
CONECT      H14    1 N0M
CONECT      H15    1 C0O
CONECT      H16    1 C0P
END   
HET    29T             45
HETNAM     29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy
HETNAM   2 29T ]phenoxy}indolizine-2-carbonitrile
FORMUL      29T    C21 H16 N4 O4

RESIDUE   29U     49
CONECT      N13    3 C5  HN13 HN1A
CONECT      C5     4 N13  C14  C33  H5
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      C33    4 C5   C48  H33 H33A
CONECT      C48    4 C33  H48 H48A H48B
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H5     1 C5
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    29U             49
HETNAM     29U 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-pr
HETNAM   2 29U olinamide
FORMUL      29U    C17 H25 N5 O2

RESIDUE   29V     49
CONECT      C4'    4 C18  H1   H2   H3
CONECT      C1'    4 C2'  C18  H4   H5
CONECT      C2'    4 C1'  C7   H6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C6   C4   C18
CONECT      C6     3 C5   C1   C7
CONECT      C4     3 C5   C3   H9
CONECT      C2     3 C3   C1   H10
CONECT      C18    4 C4'  C1'  C5   H11
CONECT      C3     3 C4   C2   H12
CONECT      C1     3 C6   C2   H13
CONECT      C7     3 C2'  C8   C6
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H14  H15  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C11  C13  H20
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H21  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C15  H26
CONECT      H1     1 C4'
CONECT      H2     1 C4'
CONECT      H3     1 C4'
CONECT      H4     1 C1'
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C8
CONECT      H9     1 C4
CONECT      H10    1 C2
CONECT      H11    1 C18
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 O2
END   
HET    29V             49
HETNAM     29V (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronap
HETNAM   2 29V hthalen-1(2H)-ylidene]octa-3,6-dienoic acid
FORMUL      29V    C21 H26 O2

RESIDUE   29W     46
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CAZ  CAX
CONECT      CAZ    3 N    CAM  CAY
CONECT      CAM    3 CAZ  CAL  H4
CONECT      CAL    3 CAM  CAV  H5
CONECT      CAV    3 CAL  OAR  CAN
CONECT      OAR    2 CAV  CAA
CONECT      CAA    4 OAR  H6   H7   H8
CONECT      CAN    3 CAV  CAY  H9
CONECT      CAY    3 CAZ  CAN  CAO
CONECT      CAO    3 CAY  CAX  H10
CONECT      CAX    3 N    CAO  CAT
CONECT      CAT    3 CAX  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      NAQ    3 CAT  SBB  H11
CONECT      SBB    4 NAQ  OAE  OAF  CAW
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      CAW    3 SBB  CAJ  CAK
CONECT      CAJ    3 CAW  CAH  H12
CONECT      CAH    3 CAJ  CAU  H13
CONECT      CAU    3 CAH  CAB  CAI
CONECT      CAB    4 CAU  H14  H15  H16
CONECT      CAI    3 CAU  CAK  H17
CONECT      CAK    3 CAW  CAI  H18
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 NAQ
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAI
CONECT      H18    1 CAK
END   
HET    29W             46
HETSYN     29W 2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC AC
HETSYN   2 29W ID
HETNAM     29W (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-i
HETNAM   2 29W ndol-1-yl)acetic acid
FORMUL      29W    C19 H18 N2 O6 S1

RESIDUE   29X     44
CONECT      F21    1 C4
CONECT      C4     3 F21  C5   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C6   C2   C7
CONECT      C7     4 C1   C8   C12  H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   N10  H8   H9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12  H12  H13
CONECT      C12    4 C7   C11  C13  H14
CONECT      C13    4 C12  O14  H15  H16
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H17
CONECT      C20    3 C15  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C22  C17
CONECT      C22    3 C18  O25  N23
CONECT      O25    1 C22
CONECT      C17    3 C16  C18  C24
CONECT      C24    3 C17  N23  H20
CONECT      N23    2 C22  C24
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C24
END   
HET    29X             44
HETNAM     29X 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1
HETNAM   2 29X H-isoindol-1-one
FORMUL      29X    C20 H19 F1 N2 O2

RESIDUE   29Y     53
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H5   H6   H7
CONECT      C4     4 N2   C5   H8   H9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C5   C9   H14
CONECT      C11    4 C8   C13  C14  H12
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    4 C11  C13  C16  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    3 N18  N20  S27
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C21  C25  S27
CONECT      S27    2 C19  C26
CONECT      C28    3 C24  C29  C33
CONECT      C29    3 C28  N30  H22
CONECT      N30    3 C29  N32  H31
CONECT      N32    2 N30  C33
CONECT      C33    3 C28  N32  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H12    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H15    1 C14
CONECT      H18    1 N18
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C29
CONECT      H31    1 N30
CONECT      H23    1 C33
END   
HET    29Y             53
HETNAM     29Y (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-py
HETNAM   2 29Y razol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxami
HETNAM   3 29Y de
FORMUL      29Y    C23 H23 N5 O1 S1

RESIDUE   29Z     55
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H5   H6   H7
CONECT      C4     4 N2   C5   H8   H9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C5   C9   H13
CONECT      C11    4 C8   C12  C13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C11  C12  C14  H17
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H18
CONECT      C17    3 N16  N18  S25
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  S25
CONECT      S25    2 C17  C24
CONECT      C26    3 C22  C27  C31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  N30  H24
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 N16
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C31
END   
HET    29Z             55
HETNAM     29Z (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyrid
HETNAM   2 29Z in-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
FORMUL      29Z    C25 H24 N4 O1 S1

RESIDUE   2A0     42
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   N2   H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   H11  H12  H13
CONECT      N2     3 C2   C7   H14
CONECT      C7     4 N2   C    C9   H15
CONECT      C      3 C7   O    OXT
CONECT      O      1 C
CONECT      C9     4 C7   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  H22  H23  H24
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 N2
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    2A0             42
HETNAM     2A0 N-[(2S)-2-aminohexyl]-L-norleucine
FORMUL      2A0    C12 H26 N2 O2

RESIDUE   2A1     14
CONECT      C1     4 O1   C2   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N1   C3   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
END   
HET    2A1             14
HETNAM     2A1 (2S)-2-aminopropan-1-ol
FORMUL      2A1    C3 H9 N1 O1

RESIDUE   2A2     38
CONECT      C1     4 SD   C15  H1   H1A
CONECT      SD     2 C1   HSD
CONECT      C15    4 C1   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 N19  C23  H24 H24A
CONECT      C25    3 N22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL99
CONECT      C30    3 C25  C29  H30
CONECT     CL99    1 C29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HSD    1 SD
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    2A2             38
HETNAM     2A2 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thio
HETNAM   2 2A2 l
FORMUL      2A2    C14 H19 Cl1 N2 O1 S1

RESIDUE   2A3     14
CONECT      C1     4 O1   C2   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N1   C3   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
END   
HET    2A3             14
HETNAM     2A3 (2R)-2-aminopropan-1-ol
FORMUL      2A3    C3 H9 N1 O1

RESIDUE   2A4    120
CONECT      O8     1 C36
CONECT      C36    3 O8   N5   C34
CONECT      N5     3 C36  C41  C37
CONECT      C41    4 N5   C40  H1   H2
CONECT      C40    4 C41  C39  H3   H4
CONECT      C39    4 C40  C42  C38  H5
CONECT      C42    3 C39  C47  C43
CONECT      C47    3 C42  C46  H6
CONECT      C46    3 C47  C48  C45
CONECT      C48    4 C46  N6   H7   H8
CONECT      N6     3 C48  H9   H10
CONECT      C45    3 C46  C44  H12
CONECT      C44    3 C45  C43  H13
CONECT      C43    3 C42  C44  H14
CONECT      C38    4 C39  C37  H15  H16
CONECT      C37    4 N5   C38  H17  H18
CONECT      C34    3 C36  C33  C35
CONECT      C33    3 C34  C32  H19
CONECT      C32    3 C33  C31  H20
CONECT      C31    3 C32  C30  H21
CONECT      C35    3 C34  C30  H22
CONECT      C30    3 C31  C35  N4
CONECT      N4     3 C30  C29  H23
CONECT      C29    3 N4   O7   C1
CONECT      O7     1 C29
CONECT      C1     4 C29  O6   C2   O3
CONECT      O6     2 C1   H24
CONECT      C2     4 C1   C28  C3   O1
CONECT      C28    4 C2   H25  H26  H27
CONECT      C3     4 C2   H28  H29  H30
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   O1   C5   C8
CONECT      O1     2 C2   C4
CONECT      C5     4 C4   C7   O2   C6
CONECT      C7     4 C5   H31  H32  H33
CONECT      O2     2 C5   H34
CONECT      C6     4 C5   H35  H36  H37
CONECT      C8     3 C4   O4   N1
CONECT      O4     1 C8
CONECT      N1     3 C8   C9   H38
CONECT      C9     3 N1   C14  C10
CONECT      C14    3 C9   C13  H39
CONECT      C13    3 C14  C12  C15
CONECT      C12    3 C13  C11  H40
CONECT      C11    3 C12  C10  H41
CONECT      C10    3 C9   C11  H42
CONECT      C15    3 C13  O5   N2
CONECT      O5     1 C15
CONECT      N2     3 C15  C20  C16
CONECT      C20    4 N2   C19  H43  H44
CONECT      C19    4 C20  C18  H45  H46
CONECT      C18    4 C19  C17  C21  H47
CONECT      C17    4 C18  C16  H48  H49
CONECT      C16    4 N2   C17  H50  H51
CONECT      C21    3 C18  C26  C22
CONECT      C26    3 C21  C25  H52
CONECT      C25    3 C26  C27  C24
CONECT      C27    4 C25  N3   H53  H54
CONECT      N3     3 C27  H55  H56
CONECT      C24    3 C25  C23  H58
CONECT      C23    3 C24  C22  H59
CONECT      C22    3 C21  C23  H60
CONECT      H1     1 C41
CONECT      H2     1 C41
CONECT      H3     1 C40
CONECT      H4     1 C40
CONECT      H5     1 C39
CONECT      H6     1 C47
CONECT      H7     1 C48
CONECT      H8     1 C48
CONECT      H9     1 N6
CONECT      H10    1 N6
CONECT      H12    1 C45
CONECT      H13    1 C44
CONECT      H14    1 C43
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C31
CONECT      H22    1 C35
CONECT      H23    1 N4
CONECT      H24    1 O6
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C7
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 O2
CONECT      H35    1 C6
CONECT      H36    1 C6
CONECT      H37    1 C6
CONECT      H38    1 N1
CONECT      H39    1 C14
CONECT      H40    1 C12
CONECT      H41    1 C11
CONECT      H42    1 C10
CONECT      H43    1 C20
CONECT      H44    1 C20
CONECT      H45    1 C19
CONECT      H46    1 C19
CONECT      H47    1 C18
CONECT      H48    1 C17
CONECT      H49    1 C17
CONECT      H50    1 C16
CONECT      H51    1 C16
CONECT      H52    1 C26
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H55    1 N3
CONECT      H56    1 N3
CONECT      H58    1 C24
CONECT      H59    1 C23
CONECT      H60    1 C22
END   
HET    2A4            120
HETNAM     2A4 (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin
HETNAM   2 2A4 -1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-y
HETNAM   3 2A4 l)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
FORMUL      2A4    C48 H58 N6 O8

RESIDUE   2A5     48
CONECT      O2A    2 PA  HO2A
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB  HO2B
CONECT      O1B    2 PB  HO1B
CONECT      O3B    1 PB
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C01  C3'  H2'
CONECT      C01    4 C2'  C02  H01 H01A
CONECT      C02    4 C01  O01  H02 H02A
CONECT      O01    2 C02 HO01
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1B    1 O1B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     HO01    1 O01
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    2A5             48
HETNAM     2A5 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen d
HETNAM   2 2A5 iphosphate)
FORMUL      2A5    C12 H19 N5 O10 P2

RESIDUE   2A6     45
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C8   C5   H7
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 N7
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    2A6             45
HETNAM     2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
FORMUL      2A6    C18 H21 N5 O1

RESIDUE   2A7     18
CONECT      C7     4 O3  H71C H72C H73C
CONECT      O3     2 C7   C6
CONECT      C6     3 O3   C5   C4
CONECT      C5     3 C6   C3   H5
CONECT      C3     3 C5   O1   C1
CONECT      O1     2 C3   H1
CONECT      C1     3 C3   C2   HA
CONECT      C2     3 C1   C4   O8
CONECT      C4     3 C6   C2   H4
CONECT      O8     2 C2   H8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 O1
CONECT      HA     1 C1
CONECT      H8     1 O8
END   
HET    2A7             18
HETNAM     2A7 5-METHOXY-BENZENE-1,3-DIOL
FORMUL      2A7    C7 H8 O3

RESIDUE   2A8     42
CONECT      NAA    3 CAR HAA1 HAA2
CONECT      OAB    1 CAQ
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAD  CA0  CAT
CONECT      CAJ    3 CAE  CAT  HAJ
CONECT      CAK    3 CAN  CAS  HAK
CONECT      CAL    3 CAO  CAS  HAL
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAN    3 CAK  CA1  CAU
CONECT      CAO    3 CAL  CAU  HAO
CONECT      CA0    4 CAI  CA1 HA01 HA02
CONECT      NAP    3 CAS  CAV  HAP
CONECT      CAQ    3 OAB  CAT  CAU
CONECT      CA1    4 CAN  CA0 HA11 HA12
CONECT      CAR    3 NAA  CAH  CAV
CONECT      CAS    3 CAK  CAL  NAP
CONECT      CAT    3 CAI  CAJ  CAQ
CONECT      CAU    3 CAN  CAO  CAQ
CONECT      CAV    3 CAM  NAP  CAR
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HAP    1 NAP
END   
HET    2A8             42
HETNAM     2A8 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
FORMUL      2A8    C21 H18 N2 O1

RESIDUE   2A9     21
CONECT      O7     2 C11  H7
CONECT      C11    4 O7   C6  H111 H112
CONECT      C6     3 C11  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   O6
CONECT      O8     2 C2   H8
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O6     2 C3   C10
CONECT      C10    4 O6  H101 H102 H103
CONECT      H7     1 O7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H8     1 O8
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    2A9             21
HETNAM     2A9 5-(HYDROXYMETHYL)-2-METHOXYPHENOL
FORMUL      2A9    C8 H10 O3

RESIDUE   2AA     75
CONECT      C13    4 N5  H131 H132 H133
CONECT      N5     3 C13  C12  C11
CONECT      C12    4 N5  H121 H122 H123
CONECT      C11    3 N5   C10  C6'
CONECT      C10    3 C11  C9'  H10
CONECT      C9'    3 C10  C8'  H9'
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  C6'  C2'
CONECT      C6'    3 C11  C7'  C5'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C7'  C3'  S1
CONECT      S1     4 C2'  O3'  O4'  N4
CONECT      O3'    1 S1
CONECT      O4'    1 S1
CONECT      N4     3 S1   C1'  HN4
CONECT      C1'    4 N4   C9  H1'1 H1'2
CONECT      C9     4 C1'  O2'  H91  H92
CONECT      O2'    2 C9   P2
CONECT      P2     4 O2'  O1'  O9   O8
CONECT      O1'    1 P2
CONECT      O9     2 P2   HO9
CONECT      O8     2 P2   P1
CONECT      P1     4 O8   O7   O6   O5
CONECT      O7     1 P1
CONECT      O6     2 P1   HO6
CONECT      O5     2 P1   C14
CONECT      C14    4 O5   C8  H141 H142
CONECT      C8     4 C14  O2   C7   H8
CONECT      O2     2 C8   C5
CONECT      C7     4 C8   O4   C6   H7
CONECT      O4     2 C7   HO4
CONECT      C6     4 C7   O3   C5   H6
CONECT      O3     2 C6   HO3
CONECT      C5     4 O2   C6   N3   H5
CONECT      N3     3 C5   C4   C1
CONECT      C4     3 N3   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C1
CONECT      C1     3 N3   N1   O1
CONECT      O1     1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT      H9'    1 C9'
CONECT      H8'    1 C8'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HN4    1 N4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT      HO9    1 O9
xxCONECT      HO6    1 O6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2AA             75
HETNAM     2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY
HETNAM   2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT
FORMUL      2AA    C23 H31 N5 O13 P2 S1

RESIDUE   2AB     23
CONECT      C1     4 C2   N9   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S10  C7
CONECT      N9     3 C1  HN91 HN92
CONECT      S10    3 C6   O12  O11
CONECT      O12    2 S10  H12
CONECT      O11    1 S10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H12    1 O12
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    2AB             23
HETNAM     2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID
FORMUL      2AB    C8 H11 N1 O2 S1

RESIDUE   2AC     18
CONECT      N      3 C1   HN1  HN2
CONECT      O      2 C2   HO
CONECT      C1     3 N    C2   C6
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C8     4 C5   H81  H82  H83
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    2AC             18
HETNAM     2AC 2-AMINO-P-CRESOL
FORMUL      2AC    C7 H9 N1 O1

RESIDUE   2AD     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  N    H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C2'  HN1  HN2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    2AD             33
HETNAM     2AD 2'-AMINO-2'-DEOXYADENOSINE
FORMUL      2AD    C10 H14 N6 O3

RESIDUE   2AE     18
CONECT      C1     3 C6   C2   C
CONECT      C6     3 C1   C5   N2
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C      3 C1   O1   N
CONECT      O1     1 C
CONECT      N      3 C    HN1  HN2
CONECT      N2     3 C6  H21N H22N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    2AE             18
HETNAM     2AE 2-AMINO-BENZAMIDE
FORMUL      2AE    C7 H8 N2 O1

RESIDUE   2AF     15
CONECT      N      3 C1   HN1  HN2
CONECT      O      2 C2   HO
CONECT      C1     3 N    C2   C6
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2AF             15
HETNAM     2AF 2-AMINOPHENOL
FORMUL      2AF    C6 H7 N1 O1

RESIDUE   2AG     17
CONECT      C1A    3 C1E  H1A H1AA
CONECT      C1E    3 C1A  CB   H1E
CONECT      CB     4 C1E  CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT      H1E    1 C1E
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    2AG             17
HETSYN     2AG L-allylglycine
HETNAM     2AG (2S)-2-aminopent-4-enoic acid
FORMUL      2AG    C5 H9 N1 O2

RESIDUE   2AH     95
CONECT      C1     4 C2   C24  O36  C41
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O36    2 C1   H36
CONECT      C41    4 C1   N42 H411 H412
CONECT      N42    3 C41  N43  C44
CONECT      N43    3 N42  C45  H43
CONECT      C44    4 N42  C78 H441 H442
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  N51  H47
CONECT      C48    4 C47  C49  C50  C92
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      N51    3 C47  C54  H51
CONECT      C54    3 N51  O55  O56
CONECT      O55    1 C54
CONECT      O56    2 C54  C91
CONECT      C78    3 C44  C79  C82
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C83  C96
CONECT      C82    3 C78  C83  H82
CONECT      C83    3 C81  C82  H83
CONECT      C91    4 O56 H911 H912 H913
CONECT      C92    4 C48 H921 H922 H923
CONECT      C93    3 C94  C98  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C94  C96  H95
CONECT      C96    3 C81  C95  N97
CONECT      N97    2 C96  C98
CONECT      C98    3 C93  N97  H98
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H47    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 N51
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H95    1 C95
CONECT      H98    1 C98
END   
HET    2AH             95
HETNAM     2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-
HETNAM   2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B
HETNAM   3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC
HETNAM   4 2AH  ACID METHYL ESTER
FORMUL      2AH    C39 H45 N5 O6

RESIDUE   2AI     11
CONECT      CG     3 CD2  ND1  HG
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    2 CD2  CE1
CONECT      CE1    3 NE2  ND1  NT
CONECT      ND1    3 CG   CE1 HND1
CONECT      NT     3 CE1  HNT HNTA
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT     HND1    1 ND1
CONECT      HNT    1 NT
CONECT     HNTA    1 NT
END   
HET    2AI             11
HETNAM     2AI 1H-imidazol-2-amine
FORMUL      2AI    C3 H5 N3

RESIDUE   2AJ    111
CONECT      O4     1 C35
CONECT      C35    3 O4   N2   C32
CONECT      N2     3 C35  C40  C36
CONECT      C40    4 N2   C39  H1   H2
CONECT      C39    4 C40  C38  H3   H4
CONECT      C38    4 C39  C41  C37  H5
CONECT      C41    3 C38  C47  C42
CONECT      C47    3 C41  C45  H6
CONECT      C45    3 C47  C46  C44
CONECT      C46    4 C45  N3   H7   H8
CONECT      N3     3 C46  H9   H10
CONECT      C44    3 C45  C43  H12
CONECT      C43    3 C44  C42  H13
CONECT      C42    3 C41  C43  H14
CONECT      C37    4 C38  C36  H15  H16
CONECT      C36    4 N2   C37  H17  H18
CONECT      C32    3 C35  C31  C33
CONECT      C31    3 C32  C30  H19
CONECT      C30    3 C31  C29  H20
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  C29  C27
CONECT      C29    3 C30  C34  O3
CONECT      O3     2 C29  C28
CONECT      C28    3 O3   C27  H22
CONECT      C27    3 C34  C28  SI1
CONECT      SI1    4 C27  C1   C2   O
CONECT      C1     4 SI1  H23  H24  H25
CONECT      C2     4 SI1  H26  H27  H28
CONECT      O      2 SI1  SI3
CONECT      SI3    4 O    C4   C5   C6
CONECT      C4     4 SI3  H29  H30  H31
CONECT      C5     4 SI3  H32  H33  H34
CONECT      C6     3 SI3  C13  C7
CONECT      C13    3 C6   C8   C12
CONECT      C8     3 C13  O1   C9
CONECT      O1     2 C8   C7
CONECT      C7     3 C6   O1   H35
CONECT      C12    3 C13  C11  H36
CONECT      C11    3 C12  C10  C14
CONECT      C10    3 C11  C9   H37
CONECT      C9     3 C8   C10  H38
CONECT      C14    3 C11  O2   N
CONECT      O2     1 C14
CONECT      N      3 C14  C19  C15
CONECT      C19    4 N    C18  H39  H40
CONECT      C18    4 C19  C17  H41  H42
CONECT      C17    4 C18  C16  C20  H43
CONECT      C16    4 C17  C15  H44  H45
CONECT      C15    4 N    C16  H46  H47
CONECT      C20    3 C17  C26  C21
CONECT      C26    3 C20  C24  H48
CONECT      C24    3 C26  C25  C23
CONECT      C25    4 C24  N1   H49  H50
CONECT      N1     3 C25  H51  H52
CONECT      C23    3 C24  C22  H54
CONECT      C22    3 C23  C21  H55
CONECT      C21    3 C20  C22  H56
CONECT      H1     1 C40
CONECT      H2     1 C40
CONECT      H3     1 C39
CONECT      H4     1 C39
CONECT      H5     1 C38
CONECT      H6     1 C47
CONECT      H7     1 C46
CONECT      H8     1 C46
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H12    1 C44
CONECT      H13    1 C43
CONECT      H14    1 C42
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C31
CONECT      H20    1 C30
CONECT      H21    1 C33
CONECT      H22    1 C28
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C5
CONECT      H33    1 C5
CONECT      H34    1 C5
CONECT      H35    1 C7
CONECT      H36    1 C12
CONECT      H37    1 C10
CONECT      H38    1 C9
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C18
CONECT      H42    1 C18
CONECT      H43    1 C17
CONECT      H44    1 C16
CONECT      H45    1 C16
CONECT      H46    1 C15
CONECT      H47    1 C15
CONECT      H48    1 C26
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      H51    1 N1
CONECT      H52    1 N1
CONECT      H54    1 C23
CONECT      H55    1 C22
CONECT      H56    1 C21
END   
HET    2AJ            111
HETNAM     2AJ [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofura
HETNAM   2 2AJ n-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl
HETNAM   3 2AJ }methanone)
FORMUL      2AJ    C46 H54 N4 O5 Si2

RESIDUE   2AK     19
CONECT      BR1    1 C5
CONECT      C5     3 BR1  C4   C6
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C12  C2
CONECT      C12    4 C3   H2   H3   H4
CONECT      C2     3 C3   C1   H5
CONECT      C6     3 C5   N7   C1
CONECT      N7     3 C6   C8   H6
CONECT      C8     3 N7   O11  C9
CONECT      O11    1 C8
CONECT      C9     3 C8   C1   O10
CONECT      C1     3 C2   C6   C9
CONECT      O10    1 C9
CONECT      H1     1 C4
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C2
CONECT      H6     1 N7
END   
HET    2AK             19
HETNAM     2AK 7-bromo-5-methyl-1H-indole-2,3-dione
FORMUL      2AK    C9 H6 Br1 N1 O2

RESIDUE   2AL     15
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     2 C4   C8
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2  HN11 HN12
CONECT      O2     1 C2
CONECT      HN7    1 N7
CONECT      HN3    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    2AL             15
HETSYN     2AL ALLANTOIN
HETNAM     2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA
FORMUL      2AL    C4 H4 N4 O3

RESIDUE   2AM     37
CONECT      P      4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2AM             37
HETNAM     2AM ADENOSINE-2'-MONOPHOSPHATE
FORMUL      2AM    C10 H14 N5 O7 P1

RESIDUE   2AN     34
CONECT      C1     3 C2   N    C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      N      3 C1   C11  HN
CONECT      S      4 C9   O1   O2   O3
CONECT      C9     3 C8   S    C10
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 N    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN     1 N
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO3    1 O3
END   
HET    2AN             34
HETNAM     2AN 8-ANILINO-1-NAPHTHALENE SULFONATE
FORMUL      2AN    C16 H13 N1 O3 S1

RESIDUE   2AO     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    2AO             23
HETNAM     2AO (2S)-2-AMINOHEXAN-1-OL
FORMUL      2AO    C6 H15 N1 O1

RESIDUE   2AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   N
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N      3 C2  HN1A  HN2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1A    1 N
CONECT      HN2    1 N
END   
HET    2AP             14
HETNAM     2AP 2-AMINOPYRIDINE
FORMUL      2AP    C5 H7 N2 1+

RESIDUE   2AQ     19
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N11
CONECT      N11    2 C2   C10
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    2AQ             19
HETSYN     2AQ 2-AMINOQUINOLINE
HETNAM     2AQ QUINOLIN-2-AMINE
FORMUL      2AQ    C9 H8 N2

RESIDUE   2AR     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  CX'  C3'  H4'
CONECT      CX'    4 C4'  C1' HX'1 HX'2
CONECT      C1'    4 CX'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2''  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     HX'1    1 CX'
CONECT     HX'2    1 CX'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2AR             38
HETSYN     2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS
HETSYN   2 2AR PHATE
HETNAM     2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE
FORMUL      2AR    C11 H16 N5 O5 P1

RESIDUE   2AS     19
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   C4   HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   HD2
CONECT      C4     4 CB   H4   H4A  H4B
CONECT      OD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HD2    1 OD1
CONECT      HXT    1 OXT
END   
HET    2AS             19
HETNAM     2AS (2S,3S)-3-methyl-aspartic acid
FORMUL      2AS    C5 H9 N1 O4

RESIDUE   2AT     44
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    3 CB'  CD'  HC'
CONECT      CD'    3 CC' HD'1 HD'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HC'    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2AT             44
HETNAM     2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2AT    C13 H19 N2 O9 P1

RESIDUE   2AU     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  O5'  OP2
CONECT      OP1    2 P   H1P1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  N2'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N2'    3 C2'  HA1 H2''
xxCONECT     H1P1    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 N2'
CONECT     H2''    1 N2'
CONECT      OP2    2 P   H2P1
xxCONECT     H2P1    1 OP2
END   
HET    2AU             35
HETNAM     2AU 2'-AMINOURIDINE
FORMUL      2AU    C9 H14 N3 O8 P1

RESIDUE   2AV    111
CONECT      O43    1 C42
CONECT      C42    3 O43  N44  C39
CONECT      N44    3 C42  C49  C60
CONECT      C49    4 N44  C48  H1   H2
CONECT      C48    4 C49  C47  H3   H4
CONECT      C47    4 C48  C50  C46  H5
CONECT      C50    3 C47  C57  C51
CONECT      C57    3 C50  C54  H6
CONECT      C54    3 C57  C55  C53
CONECT      C55    4 C54  N56  H7   H8
CONECT      N56    3 C55  H9   H10
CONECT      C53    3 C54  C52  H12
CONECT      C52    3 C53  C51  H13
CONECT      C51    3 C50  C52  H14
CONECT      C46    4 C47  C60  H15  H16
CONECT      C60    4 N44  C46  H17  H18
CONECT      C39    3 C42  S38  C40
CONECT      S38    2 C39  C37
CONECT      C40    3 C39  C41  H19
CONECT      C41    3 C40  C37  C33
CONECT      C37    3 S38  C41  C36
CONECT      C36    3 C37  C45  H20
CONECT      C45    3 C36  C34  H21
CONECT      C34    3 C45  C33  H22
CONECT      C33    3 C41  C34  SI2
CONECT      SI2    4 C33  C1   C3   O4
CONECT      C1     4 SI2  H23  H24  H25
CONECT      C3     4 SI2  H26  H27  H28
CONECT      O4     2 SI2  SI5
CONECT      SI5    4 O4   C6   C7   C8
CONECT      C6     4 SI5  H29  H30  H31
CONECT      C7     4 SI5  H32  H33  H34
CONECT      C8     3 SI5  C16  C9
CONECT      C16    3 C8   C12  C15
CONECT      C12    3 C16  C11  S13
CONECT      C11    3 C12  C10  H35
CONECT      C10    3 C11  C9   H36
CONECT      C9     3 C8   C10  H37
CONECT      C15    3 C16  C14  H38
CONECT      C14    3 C15  S13  C17
CONECT      S13    2 C12  C14
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C24  C20
CONECT      C24    4 N19  C23  H39  H40
CONECT      C23    4 C24  C22  H41  H42
CONECT      C22    4 C23  C21  C25  H43
CONECT      C21    4 C22  C20  H44  H45
CONECT      C20    4 N19  C21  H46  H47
CONECT      C25    3 C22  C32  C26
CONECT      C32    3 C25  C29  H48
CONECT      C29    3 C32  C30  C28
CONECT      C30    4 C29  N31  H49  H50
CONECT      N31    3 C30  H51  H52
CONECT      C28    3 C29  C27  H54
CONECT      C27    3 C28  C26  H55
CONECT      C26    3 C25  C27  H56
CONECT      H1     1 C49
CONECT      H2     1 C49
CONECT      H3     1 C48
CONECT      H4     1 C48
CONECT      H5     1 C47
CONECT      H6     1 C57
CONECT      H7     1 C55
CONECT      H8     1 C55
CONECT      H9     1 N56
CONECT      H10    1 N56
CONECT      H12    1 C53
CONECT      H13    1 C52
CONECT      H14    1 C51
CONECT      H15    1 C46
CONECT      H16    1 C46
CONECT      H17    1 C60
CONECT      H18    1 C60
CONECT      H19    1 C40
CONECT      H20    1 C36
CONECT      H21    1 C45
CONECT      H22    1 C34
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C11
CONECT      H36    1 C10
CONECT      H37    1 C9
CONECT      H38    1 C15
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C22
CONECT      H44    1 C21
CONECT      H45    1 C21
CONECT      H46    1 C20
CONECT      H47    1 C20
CONECT      H48    1 C32
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 N31
CONECT      H52    1 N31
CONECT      H54    1 C28
CONECT      H55    1 C27
CONECT      H56    1 C26
END   
HET    2AV            111
HETNAM     2AV [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothie
HETNAM   2 2AV ne-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-y
HETNAM   3 2AV l}methanone)
FORMUL      2AV    C46 H54 N4 O3 S2 Si2

RESIDUE   2AW     48
CONECT      OAC    2 CAT  H1
CONECT      CAT    3 OAC  OAH  CAO
CONECT      OAH    1 CAT
CONECT      CAO    4 CAT  CAM  H2   H3
CONECT      CAM    4 CAO  CAN  H4   H5
CONECT      CAN    4 CAM  CAP  H6   H7
CONECT      CAP    4 CAN  CAV  H8   H9
CONECT      CAV    3 CAP  OAE  OAS
CONECT      OAE    1 CAV
CONECT      OAS    2 CAV  CG1
CONECT      CG1    4 OAS  CB   H10  H11
CONECT      CB     4 CG1  CG2  SAX  CA
CONECT      CG2    4 CB   H12  H13  H14
CONECT      SAX    3 CB   OAF  OAG
CONECT      OAF    1 SAX
CONECT      OAG    2 SAX  H15
CONECT      CA     4 CB   C    N    H17
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H18
CONECT      O      1 C
CONECT      N      3 CA   CAL  H23
CONECT      CAL    4 N    CAK  H19  H24
CONECT      CAK    4 CAL  CAJ  H20  H21
CONECT      CAJ    3 CAK  OAB  H22
CONECT      OAB    1 CAJ
CONECT      H1     1 OAC
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CG1
CONECT      H11    1 CG1
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H17    1 CA
CONECT      H18    1 OXT
CONECT      H19    1 CAL
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAJ
CONECT      H23    1 N
CONECT      H24    1 CAL
CONECT      H15    1 OAG
END   
HET    2AW             48
HETNAM     2AW 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2
HETNAM   2 2AW -sulfinopropyl}oxy)-6-oxohexanoic acid
FORMUL      2AW    C14 H23 N1 O9 S1

RESIDUE   2AX     36
CONECT      C4     3 C5   C3   O
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N    H1
CONECT      C7     3 C8   N    H2
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C11  O1   C9
CONECT      C13    4 C14  C1   C12  H4
CONECT      O2     1 C14
CONECT      C14    3 C13  O2   O3
CONECT      O3     2 C14  H5
CONECT      C1     4 C13  C    C2   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C11    4 C10  C12  C3   H12
CONECT      C3     4 C4   C11  S    H13
CONECT      S      2 C3   C2
CONECT      C2     4 C1   S    H14  H15
CONECT      O1     1 C10
CONECT      C9     3 C5   C8   C10
CONECT      O      1 C4
CONECT      N      2 C6   C7
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 O3
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
END   
HET    2AX             36
HETNAM     2AX (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11
HETNAM   2 2AX a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic aci
HETNAM   3 2AX d
FORMUL      2AX    C15 H15 N1 O4 S1

RESIDUE   2AY     61
CONECT      N1     3 S2   C6   H1
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     4 S2   H2   H3   H4
CONECT      C6     3 N1   C7   C16
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  O12  C17
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C9   C13  C16
CONECT      C16    3 C6   C15  H8
CONECT      C17    3 C11  C18  C22
CONECT      C18    3 C17  C19  O35
CONECT      C19    3 C18  C20  C31
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H10
CONECT      C23    3 C21  C24  C30
CONECT      C24    3 C23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C28  H11
CONECT      C28    3 N26  C29  H12
CONECT      C29    3 C28  C30  H13
CONECT      C30    3 C23  C29  H14
CONECT      C31    4 C19  C32  C33  C34
CONECT      C32    4 C31  H15  H16  H17
CONECT      C33    4 C31  H18  H19  H20
CONECT      C34    4 C31  H21  H22  H23
CONECT      O35    2 C18  C36
CONECT      C36    4 O35  H24  H25  H26
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 N26
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
END   
HET    2AY             61
HETNAM     2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi
HETNAM   2 2AY n-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonam
HETNAM   3 2AY ide
FORMUL      2AY    C26 H26 N2 O6 S1

RESIDUE   2AZ     66
CONECT      C1     4 C4   C6   H11  H12
CONECT      C9     4 C11  C4   N38  H9
CONECT      C11    3 C9   N12  N22
CONECT      C14    3 C15  C21  N13
CONECT      C15    3 C14  C16  CL2
CONECT      C16    3 C15  C18  H16
CONECT      C21    3 C14  N22  O37
CONECT      C27    3 C26  C29  H27
CONECT      C31    3 C33  C29  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C26  H35
CONECT      C4     4 C1   C9   C6   H4
CONECT      C6     4 C1   C4  H61A  H62
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  N12  C18
CONECT      C18    3 C16  N13  H18
CONECT      CL2    1 C15
CONECT      N22    3 C11  C21  C23
CONECT      C23    4 N22  C26 H231 H232
CONECT      C26    3 C27  C35  C23
CONECT      C29    3 C27  C31  H29
CONECT      O37    1 C21
CONECT      N38    3 C9   C39  C51
CONECT      C39    4 N38  C42 H391 H392
CONECT      C42    4 C39  C45 H421 H422
CONECT      C45    4 C42  N48 H451 H452
CONECT      N48    3 C45 H481 H482
CONECT      C51    3 N38  O52  C53
CONECT      O52    1 C51
CONECT      C53    3 C51  C54  C61
CONECT      C54    3 C53  C56  H54
CONECT      C56    3 C54  C58  H56
CONECT      C58    3 C56  C59  C63
CONECT      C59    3 C58  C61  H59
CONECT      C61    3 C53  C59  H61
CONECT      C63    4 C58 H631 H632 H633
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H4     1 C4
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 N48
CONECT     H482    1 N48
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
END   
HET    2AZ             66
HETNAM     2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D
HETNAM   2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME
HETNAM   3 2AZ THYL]-4-METHYLBENZAMIDE
FORMUL      2AZ    C28 H30 Cl1 N5 O2

RESIDUE   2B0     28
CONECT      OAE    1 PAP
CONECT      PAP    4 OAE  OAF  OAC  CAJ
CONECT      OAF    2 PAP  H1
CONECT      OAC    2 PAP  H2
CONECT      CAJ    4 PAP  CAI  H3   H4
CONECT      CAI    4 CAJ  CAN  H5   H6
CONECT      CAN    3 CAI  CAH  CAO
CONECT      CAH    3 CAN  NAK  H7
CONECT      NAK    2 CAH  CAL
CONECT      CAL    3 NAK  CAA  CAM
CONECT      CAA    4 CAL  H8   H9   H10
CONECT      CAM    3 CAL  OAD  CAO
CONECT      OAD    2 CAM  H11
CONECT      CAO    3 CAN  CAM  C1
CONECT      C1     3 CAO  H12  O2
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 OAD
CONECT      H12    1 C1
CONECT      O2     1 C1
END   
HET    2B0             28
HETNAM     2B0 [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosp
HETNAM   2 2B0 honic acid
FORMUL      2B0    C9 H12 N1 O5 P1

RESIDUE   2B1     41
CONECT      OAC    1 PAZ
CONECT      PAZ    4 OAC  OAD  OAE  OAQ
CONECT      OAD    2 PAZ  H1
CONECT      OAE    2 PAZ  H2
CONECT      OAQ    2 PAZ  CAL
CONECT      CAL    4 OAQ  CAT  H3   H4
CONECT      CAT    3 CAL  CAJ  CAW
CONECT      CAJ    3 CAT  NAO  H5
CONECT      NAO    2 CAJ  CAS
CONECT      CAS    3 NAO  CAA  CAU
CONECT      CAA    4 CAS  H6   H7   H8
CONECT      CAU    3 CAS  OAB  CAW
CONECT      OAB    2 CAU  H9
CONECT      CAW    3 CAT  CAU  CAK
CONECT      CAK    4 CAW  NAM  H10  H11
CONECT      NAM    2 CAK  NAN
CONECT      NAN    2 NAM  CAV
CONECT      CAV    3 NAN  NAP  SAR
CONECT      NAP    2 CAV  CAX
CONECT      CAX    3 NAP  CAH  CAY
CONECT      CAH    3 CAX  CAF  H12
CONECT      CAF    3 CAH  CAG  H13
CONECT      CAG    3 CAF  CAI  H14
CONECT      CAI    3 CAG  CAY  H15
CONECT      CAY    3 CAX  CAI  SAR
CONECT      SAR    2 CAV  CAY
xxCONECT      H1     1 OAD
xxCONECT      H2     1 OAE
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 OAB
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAH
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAI
END   
HET    2B1             41
HETNAM     2B1 (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydrox
HETNAM   2 2B1 y-6-methylpyridin-3-yl)methyl dihydrogen phosphate
FORMUL      2B1    C15 H15 N4 O5 P1 S1

RESIDUE   2B2     34
CONECT      F3     1 C14
CONECT      C14    4 F3   F1   F2   C13
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      C13    4 C14  C12  H1   H2
CONECT      C12    4 C13  N2   H3   H4
CONECT      N2     3 C12  C11  H5
CONECT      C11    3 N2   O    C8
CONECT      O      1 C11
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H6
CONECT      C6     3 C7   C5   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C5   H9
CONECT      C5     3 C6   C10  C3
CONECT      C3     3 C5   N1   C4
CONECT      N1     2 C3   C2
CONECT      C4     3 C3   S    H10
CONECT      S      2 C4   C2
CONECT      C2     3 N1   S    C1
CONECT      C1     4 C2   H11  H12  H13
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 N2
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    2B2             34
HETNAM     2B2 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)
HETNAM   2 2B2 benzamide
FORMUL      2B2    C14 H13 F3 N2 O1 S1

RESIDUE   2B3     48
CONECT      F3     1 C17
CONECT      C17    4 F3   F1   F2   C16
CONECT      F1     1 C17
CONECT      F2     1 C17
CONECT      C16    4 C17  C15  H1   H2
CONECT      C15    4 C16  N3   H3   H4
CONECT      N3     3 C15  C14  H5
CONECT      C14    3 N3   O3   C11
CONECT      O3     1 C14
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C10  C8   H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C8   H9
CONECT      C8     3 C9   C13  C6
CONECT      C6     3 C8   N2   C7
CONECT      N2     2 C6   C5
CONECT      C7     3 C6   S2   H10
CONECT      S2     2 C7   C5
CONECT      C5     3 N2   S2   C4
CONECT      C4     4 C5   N1   H11  H12
CONECT      N1     3 C4   S1   H13
CONECT      S1     4 N1   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     4 S1   C2   H14  H15
CONECT      C2     4 C3   C1   H16  H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 N3
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N1
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    2B3             48
HETNAM     2B3 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-
HETNAM   2 2B3 N-(3,3,3-trifluoropropyl)benzamide
FORMUL      2B3    C17 H20 F3 N3 O3 S2

RESIDUE   2B4     22
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C1   C5   O7
CONECT      C3     3 C2   C4   BR1
CONECT      C9     3 C8   O10  O11
CONECT      C12    3 C8   O13  O14
CONECT      C8     4 C9   C12  O7   H8
CONECT      O10    1 C9
CONECT      O13    1 C12
CONECT      O11    2 C9   H11
CONECT      O14    2 C12  H14
CONECT      O7     2 C6   C8
CONECT      BR1    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H11    1 O11
CONECT      H14    1 O14
END   
HET    2B4             22
HETNAM     2B4 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID
FORMUL      2B4    C9 H7 Br1 O5

RESIDUE   2B5     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAV  CBA
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAQ HAAA HAAB HAAC
CONECT      OAC    1 CAT
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAJ  CAU  HAG
CONECT      CAH    3 CAE  CAX  HAH
CONECT      CAI    3 CAF  CAZ  HAI
CONECT      CAJ    3 CAG  CBA  HAJ
CONECT      CAK    3 CAU  CAY  HAK
CONECT      CAL    3 CAV  CAY  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAN    4 NAP  CAV  HAN HANA
CONECT      NAP    3 CAN  CAT HNAP
CONECT      OAQ    2 CAA  CAU
CONECT      OAR    2 CAW  CAZ
CONECT      CAT    3 OAC  NAP  CAW
CONECT      CAU    3 CAG  CAK  OAQ
CONECT      CAV    3 N    CAL  CAN
CONECT      CAW    3 CAM  OAR  CAT
CONECT      CAX    3 CAH  CAM  CAZ
CONECT      CAY    3 CAK  CAL  CBA
CONECT      CAZ    3 CAI  OAR  CAX
CONECT      CBA    3 N    CAJ  CAY
CONECT      OXT    2 C   HOXT
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAP    1 NAP
CONECT     HOXT    1 OXT
END   
HET    2B5             46
HETNAM     2B5 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-in
HETNAM   2 2B5 dol-1-yl)acetic acid
FORMUL      2B5    C21 H18 N2 O5

RESIDUE   2B6     43
CONECT      OAE    2 PBB  H1
CONECT      PBB    4 OAE  OAF  OAC  OAR
CONECT      OAF    1 PBB
CONECT      OAC    2 PBB  H2
CONECT      OAR    2 PBB  CAM
CONECT      CAM    4 OAR  CAW  H3   H4
CONECT      CAW    3 CAM  CAL  CAY
CONECT      CAL    3 CAW  NAQ  H5
CONECT      NAQ    2 CAL  CAU
CONECT      CAU    3 NAQ  CAA  CAV
CONECT      CAA    4 CAU  H6   H7   H8
CONECT      CAV    3 CAU  OAD  CAY
CONECT      OAD    2 CAV  H9
CONECT      CAY    3 CAW  CAV  CAG
CONECT      CAG    4 CAY  NAN  H10  H11
CONECT      NAN    2 CAG  NAO
CONECT      NAO    2 NAN  CAT
CONECT      CAT    3 NAO  OAB  CAX
CONECT      OAB    1 CAT
CONECT      CAX    3 CAT  NAP  SAS
CONECT      NAP    2 CAX  CAZ
CONECT      CAZ    3 NAP  CAJ  CBA
CONECT      CAJ    3 CAZ  CAH  H12
CONECT      CAH    3 CAJ  CAI  H13
CONECT      CAI    3 CAH  CAK  H14
CONECT      CAK    3 CAI  CBA  H15
CONECT      CBA    3 CAZ  CAK  SAS
CONECT      SAS    2 CAX  CBA
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAC
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 OAD
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAK
END   
HET    2B6             43
HETNAM     2B6 (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl
HETNAM   2 2B6 }-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phos
HETNAM   3 2B6 phate
FORMUL      2B6    C16 H15 N4 O6 P1 S1

RESIDUE   2B7     51
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      N6     3 C7   C12  C5
CONECT      C7     3 N6   C9   O8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  N15
CONECT      C12    3 N6   C11  S13
CONECT      C14    3 S13  N15  N16
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  H12  H13
CONECT      C24    3 C23  C25  H14
CONECT      C4     4 C2   C5   H15  H16
CONECT      C5     4 N6   C4   H17  H18
CONECT      O8     1 C7
CONECT      S13    2 C12  C14
CONECT      N15    2 C11  C14
CONECT      N16    3 C14  C17  H19
CONECT      C17    3 N16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  H20
CONECT      C23    3 C9   C24  C28
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  N27  H22
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C10
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 N16
CONECT      H20    1 N19
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C28
END   
HET    2B7             51
HETNAM     2B7 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro
HETNAM   2 2B7 [1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
FORMUL      2B7    C20 H23 N5 O2 S1

RESIDUE   2B8     42
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   N4   H6   H7
CONECT      N6     2 C7   C5
CONECT      C7     3 N6   C8   C16
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  C14  C17
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  N13  H14  H15
CONECT      C14    4 C9   C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    3 C7   C15  N4
CONECT      N4     3 C3   C16  C5
CONECT      C5     3 N6   N4   H20
CONECT      N13    3 C12  H21  H22
CONECT      C17    3 C9   O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C5
CONECT      H21    1 N13
CONECT      H22    1 N13
CONECT      H24    1 O19
END   
HET    2B8             42
HETNAM     2B8 (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-b
HETNAM   2 2B8 enzimidazole-5-carboxylic acid
FORMUL      2B8    C14 H23 N3 O2

RESIDUE   2B9     40
CONECT      OAE    1 PAY
CONECT      PAY    4 OAE  OAF  OAC  OAR
CONECT      OAF    2 PAY  H1
CONECT      OAC    2 PAY  H2
CONECT      OAR    2 PAY  CAM
CONECT      CAM    4 OAR  CAW  H3   H4
CONECT      CAW    3 CAM  CAL  CAX
CONECT      CAL    3 CAW  NAP  H5
CONECT      NAP    3 CAL  CAT  H18
CONECT      CAT    3 NAP  CAA  CAV
CONECT      CAA    4 CAT  H6   H7   H8
CONECT      CAV    3 CAT  OAD  CAX
CONECT      OAD    2 CAV  H9
CONECT      CAX    3 CAW  CAV  CAG
CONECT      CAG    3 CAX  NAN  H10
CONECT      NAN    2 CAG  NAQ
CONECT      NAQ    2 NAN  CAS
CONECT      CAS    3 NAQ  OAB  CAU
CONECT      OAB    1 CAS
CONECT      CAU    3 CAS  CAJ  CAK
CONECT      CAJ    3 CAU  CAH  H14
CONECT      CAH    3 CAJ  NAO  H15
CONECT      NAO    2 CAH  CAI
CONECT      CAI    3 NAO  CAK  H16
CONECT      CAK    3 CAU  CAI  H17
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 OAD
CONECT      H10    1 CAG
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAK
CONECT      H18    1 NAP
END   
HET    2B9             40
HETNAM     2B9 [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)
HETNAM   2 2B9 diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl di
HETNAM   3 2B9 hydrogen phosphate
FORMUL      2B9    C14 H15 N4 O6 P1

RESIDUE   2BA     68
CONECT      P      4 O1P  O2P  O5' O3'1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P1     4 O3' O1P1 O2P1 O5'1
CONECT     O1P1    1 P1
CONECT     O2P1    2 P1  H2OP
CONECT     O5'1    2 P1  C5'1
CONECT     C5'1    4O5'1 C4'1 HC5' HC5A
CONECT     C4'1    4C5'1 O4'1 C3'1 HC4'
CONECT     O4'1    2C4'1 C1'1
CONECT     C3'1    4C4'1 O3'1 C2'1 HC3'
CONECT     O3'1    2 P   C3'1
CONECT     C2'1    4C3'1 O2'1 C1'1 HC2'
CONECT     O2'1    2C2'1 HO2A
CONECT     C1'1    4O4'1 C2'1  N91 HC1'
CONECT      N91    3C1'1  C81  C41
CONECT      C81    3 N91  N71  HC8
CONECT      N71    2 C81  C51
CONECT      C51    3 N71  C61  C41
CONECT      C61    3 C51  N61  N11
CONECT      N61    3 C61 H1N6 H1NA
CONECT      N11    2 C61  C21
CONECT      C21    3 N11  N31  HC2
CONECT      N31    2 C21  C41
CONECT      C41    3 N91  C51  N31
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT     HC5'    1C5'1
CONECT     HC5A    1C5'1
CONECT     HC4'    1C4'1
CONECT     HC3'    1C3'1
CONECT     HC2'    1C2'1
CONECT     HO2A    1O2'1
CONECT     HC1'    1C1'1
CONECT      HC8    1 C81
CONECT     H1N6    1 N61
CONECT     H1NA    1 N61
CONECT      HC2    1 C21
xxCONECT      H2P    1 O2P
xxCONECT     H2OP    1O2P1
END   
HET    2BA             68
HETSYN     2BA bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate
HETNAM     2BA (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino
HETNAM   2 2BA -9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,
HETNAM   3 2BA 3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tet
HETNAM   4 2BA rol 5,12-dioxide
FORMUL      2BA    C20 H24 N10 O12 P2

RESIDUE   2BB     55
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 O3   C7   HN1
CONECT      O1     2 C6   HO1
CONECT      C2     4 C1   C3   C4   H2
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 C7
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C10  C11  C12
CONECT      O3     2 N1   HO3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     1 C8
CONECT      C5     4 C4   C6   C8   H5
CONECT      O5     1 C10
CONECT      C6     4 O1   C5   C7   H6
CONECT      C7     3 N1   O2   C6
CONECT      C8     3 N2   O4   C5
CONECT      C9     4 N2   C10  C13  H9
CONECT      C10    3 N3   O5   C9
CONECT      C11    4 N3   H11 H11A H11B
CONECT      C12    4 N3   H12 H12A H12B
CONECT      C13    4 C9   C14  C15  C16
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    2BB             55
HETNAM     2BB (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpr
HETNAM   2 2BB opyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
FORMUL      2BB    C16 H31 N3 O5

RESIDUE   2BC     37
CONECT      CAN    3 CAY  CAV  HAN
CONECT      CAY    3 CAN  CAK  CAX
CONECT      CAK    3 CAY  CAH  HAK
CONECT      CAH    3 CAK  CAG  HAH
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAJ    3 CAG  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  CAL
CONECT      CAL    3 CAX  CAI  HAL
CONECT      CAI    3 CAL  CAV  HAI
CONECT      CAV    3 CAN  CAI  CAQ
CONECT      CAQ    3 CAV  OAA  NAP
CONECT      OAA    1 CAQ
CONECT      NAP    3 CAQ  NAO HNAP
CONECT      NAO    2 NAP  CAF
CONECT      CAF    3 NAO  CAU  HAF
CONECT      CAU    3 CAF  CAM  CAT
CONECT      CAM    3 CAU  CAR  HAM
CONECT      CAR    3 CAM BRAD  CAS
CONECT     BRAD    1 CAR
CONECT      CAS    3 CAR  OAB  CAW
CONECT      OAB    2 CAS HOAB
CONECT      CAW    3 CAS BRAE  CAT
CONECT     BRAE    1 CAW
CONECT      CAT    3 CAU  CAW  OAC
CONECT      OAC    2 CAT HOAC
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT     HNAP    1 NAP
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    2BC             37
HETNAM     2BC N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]n
HETNAM   2 2BC aphthalene-2-carbohydrazide
FORMUL      2BC    C18 H12 Br2 N2 O3

RESIDUE   2BD     46
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C6   C2   CAN
CONECT      CAN    4 N1   CAL  CAO  HAN
CONECT      CAL    3 CAN  CAM HAL2
CONECT      CAM    3 CAL HAM1 HAM2
CONECT      CAO    4 CAN  OAP HAO1 HAO2
CONECT      OAP    2 CAO  HAP
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HAN    1 CAN
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAP    1 OAP
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2BD             46
HETNAM     2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO
HETNAM   2 2BD SPHORIC ACID
FORMUL      2BD    C14 H19 N4 O8 P1

RESIDUE   2BE     31
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAP    3 CAH CLAD  CAI
CONECT     CLAD    1 CAP
CONECT      CAI    3 CAP  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAJ  CAK  CAO
CONECT      CAO    3 CAT  OAA  NAN
CONECT      OAA    1 CAO
CONECT      NAN    3 CAO  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAU  HAG
CONECT      CAU    3 CAG  CAL  CAR
CONECT      CAL    3 CAU  CAS  HAL
CONECT      CAS    3 CAL BRAE  CAQ
CONECT     BRAE    1 CAS
CONECT      CAQ    3 CAS  OAB  CAV
CONECT      OAB    2 CAQ HOAB
CONECT      CAV    3 CAQ BRAF  CAR
CONECT     BRAF    1 CAV
CONECT      CAR    3 CAU  CAV  OAC
CONECT      OAC    2 CAR HOAC
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    2BE             31
HETNAM     2BE 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)meth
HETNAM   2 2BE ylidene]benzohydrazide
FORMUL      2BE    C14 H9 Br2 Cl1 N2 O3

RESIDUE   2BF     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   P    N    H7
CONECT      C8     3 C9   C13  C19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C7   C19  HN
CONECT      C19    4 C8   N   H191 H192
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    2BF             35
HETNAM     2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID
FORMUL      2BF    C14 H16 N1 O3 P1

RESIDUE   2BG     19
CONECT      NAG    2 CAJ  CAI
CONECT      CAJ    3 NAG  CAD  CAK
CONECT      CAD    3 CAJ  CAB  H1
CONECT      CAB    3 CAD  CAC  H2
CONECT      CAC    3 CAB  CAE  H3
CONECT      CAE    3 CAC  CAK  H4
CONECT      CAK    3 CAJ  CAE  SAH
CONECT      SAH    2 CAK  CAI
CONECT      CAI    3 NAG  SAH  CAF
CONECT      CAF    4 CAI  NAA  H5   H6
CONECT      NAA    3 CAF  H7   H8
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 NAA
CONECT      H8     1 NAA
END   
HET    2BG             19
HETNAM     2BG 1-(1,3-benzothiazol-2-yl)methanamine
FORMUL      2BG    C8 H8 N2 S1

RESIDUE   2BH     26
CONECT      NP1    3 C02 HP12 HP11
CONECT      C02    4 NP1  C03  C06  H02
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H04
CONECT      O05    1 C03
CONECT      C06    4 C02  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  B    H09
CONECT      B      4 C09  O11  O12  O13
CONECT      O11    2 B    H11
CONECT      O12    2 B    H12
CONECT      O13    2 B    H13
CONECT     HP12    1 NP1
CONECT     HP11    1 NP1
CONECT      H02    1 C02
CONECT      H04    1 O04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 O11
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    2BH             26
HETSYN     2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
HETNAM     2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT
HETNAM   2 2BH E(1-)
FORMUL      2BH    C6 H13 B1 N1 O5 1-

RESIDUE   2BI     26
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C3   CL7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   CL8
CONECT      C5     3 C4   C6   CL9
CONECT      C6     3 C1   C5   H2
CONECT      S7     4 C1   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H3
CONECT      C11    3 N10  N12  C15
CONECT      N12    2 C11  O13
CONECT      O13    2 N12  C14
CONECT      C14    3 O13  C15  C16
CONECT      C15    3 C11  C14  H4
CONECT      C16    4 C14  H5   H6   H7
CONECT      CL7    1 C2
CONECT      CL8    1 C4
CONECT      CL9    1 C5
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 N10
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
END   
HET    2BI             26
HETNAM     2BI 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulf
HETNAM   2 2BI onamide
FORMUL      2BI    C10 H7 Cl3 N2 O3 S1

RESIDUE   2BJ     48
CONECT      C1     3 C2   C6   C8
CONECT      N1     3 O1   O2   C5
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C7   HO4
CONECT      C5     3 N1   C4   C6
CONECT      O5     1 C8
CONECT      C6     3 C1   C5   H6
CONECT      O6     2 C13  C14
CONECT      C7     3 C2   O3   O4
CONECT      C8     3 C1   N2   O5
CONECT      C9     3 N2   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C14  H12
CONECT      C13    3 O6   C16  C22
CONECT      C14    3 O6   C12  C15
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    3 C18  C21  C22
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 C13  C20  H22
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
END   
HET    2BJ             48
HETNAM     2BJ 2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitroben
HETNAM   2 2BJ zoic acid
FORMUL      2BJ    C22 H18 N2 O6

RESIDUE   2BK     42
CONECT      C      3 CA   O    OT
CONECT      CG     4 CB   H1   H2   H3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H4   H5   H6
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H7
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N    H8   H9
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H10  H11
CONECT      C6     3 N1   C5   H12
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H13
CONECT      O3P    2 P    H14
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   H15
CONECT      CA     4 C    N    CB   H17
CONECT      CB     4 CG   CA   OB   H18
CONECT      OB     2 CB   H19
CONECT      O      2 C    H20
CONECT      OT     1 C
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 C2A
CONECT      H5     1 C2A
CONECT      H6     1 C2A
CONECT      H7     1 O3
CONECT      H8     1 C4A
CONECT      H9     1 C4A
CONECT      H10    1 C5A
CONECT      H11    1 C5A
CONECT      H12    1 C6
xxCONECT      H13    1 O2P
xxCONECT      H14    1 O3P
CONECT      H15    1 N
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 OB
CONECT      H20    1 O
END   
HET    2BK             42
HETNAM     2BK N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 2BK 4-yl}methyl)-L-allothreonine
FORMUL      2BK    C12 H19 N2 O8 P1

RESIDUE   2BL     38
CONECT      C1     3 C2   O5   O6
CONECT      C2     4 C1   C3   C5   HA
CONECT      C3     4 C2   C4   N1   HB
CONECT      C4     3 C3   O1   O2
CONECT      C5     4 C2   C6   HD1  HD2
CONECT      C6     4 C5   HE1  HE2  HE3
CONECT      C7     3 C8   C9   S1
CONECT      C8     3 C7   C10  HG1
CONECT      C9     3 C7   C11  HG2
CONECT      C10    3 C8   C12  HH1
CONECT      C11    3 C9   C12  HH2
CONECT      C12    3 C10  C11  C13
CONECT      C13    4 C12  HJ1  HJ2  HJ3
CONECT      O1     1 C4
CONECT      O2     2 C4   HOB
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      S1     4 C7   O3   O4   N1
CONECT      N1     3 C3   S1   H16
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HD1    1 C5
CONECT      HD2    1 C5
CONECT      HE1    1 C6
CONECT      HE2    1 C6
CONECT      HE3    1 C6
CONECT      HG1    1 C8
CONECT      HG2    1 C9
CONECT      HH1    1 C10
CONECT      HH2    1 C11
CONECT      HJ1    1 C13
CONECT      HJ2    1 C13
CONECT      HJ3    1 C13
CONECT      HOB    1 O2
CONECT      O5     1 C1
CONECT      O6     2 C1   H17
CONECT      H16    1 N1
CONECT      H17    1 O6
END   
HET    2BL             38
HETNAM     2BL (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic ac
HETNAM   2 2BL id
FORMUL      2BL    C13 H17 N1 O6 S1

RESIDUE   2BM      5
CONECT      C      4 BR1  BR2  H1   H2
CONECT      BR1    1 C
CONECT      BR2    1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    2BM              5
HETNAM     2BM DIBROMOMETHANE
FORMUL      2BM    C1 H2 Br2

RESIDUE   2BN     27
CONECT      C2     4 N3   C7   C8   C11
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     4 C2   C5   C9   C10
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      HN3    1 N3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    2BN             27
HETNAM     2BN (1R,4S)-2-AZABORNANE
FORMUL      2BN    C9 H17 N1

RESIDUE   2BO     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H1   H2   H3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H4
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N    H5   H6
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H7   H8
CONECT      C6     3 N1   C5   H9
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H10
CONECT      O3P    2 P    H11
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   H12
CONECT      CA     4 N    CB   C    H14
CONECT      CB     4 CA   OB   CG   H15
CONECT      OB     2 CB   H16
CONECT      C      3 CA   O    OT
CONECT      O      2 C    H17
CONECT      OT     1 C
CONECT      CG     4 CB   H18  H19  H20
CONECT      H1     1 C2A
CONECT      H2     1 C2A
CONECT      H3     1 C2A
CONECT      H4     1 O3
CONECT      H5     1 C4A
CONECT      H6     1 C4A
CONECT      H7     1 C5A
CONECT      H8     1 C5A
CONECT      H9     1 C6
xxCONECT      H10    1 O2P
xxCONECT      H11    1 O3P
CONECT      H12    1 N
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 OB
CONECT      H17    1 O
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 CG
END   
HET    2BO             42
HETNAM     2BO N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 2BO 4-yl}methyl)-L-threonine
FORMUL      2BO    C12 H19 N2 O8 P1

RESIDUE   2BP     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN9    1 N9
END   
HET    2BP             15
HETSYN     2BP 2-AMINOPURINE
HETNAM     2BP 9H-purin-2-amine
FORMUL      2BP    C5 H5 N5

RESIDUE   2BQ     28
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H4
CONECT      C7     4 C6   O4   C8   C9
CONECT      O4     2 C7   H5
CONECT      C8     4 C7   N    H6   H7
CONECT      N      3 C8   H8   H9
CONECT      C9     4 C7   S    H11  H12
CONECT      S      4 C9   O1   O2   O3
CONECT      O1     2 S    H10
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 O4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H10    1 O1
END   
HET    2BQ             28
HETSYN     2BQ (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulf
HETSYN   2 2BQ onic acid
HETNAM     2BQ 2-hydroxysaclofen
FORMUL      2BQ    C9 H12 Cl1 N1 O4 S1

RESIDUE   2BR     13
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O3     2 C16  HO3
CONECT      BR1    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO3    1 O3
END   
HET    2BR             13
HETSYN     2BR BROMOPHENOL
HETNAM     2BR 2-BROMOPHENOL
FORMUL      2BR    C6 H5 Br1 O1

RESIDUE   2BS     25
CONECT      C1     3 O2   C4   O01
CONECT      S1     2 C6   C7
CONECT      C2     4 O2   C3   H2   H2A
CONECT      N2     2 C7   C8
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C1   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 S1   C5   C8
CONECT      C7     3 S1   N2   N02
CONECT      C8     3 N2   C6   C9
CONECT      C9     3 C8   C10  H9
CONECT      O01    1 C1
CONECT      N02    3 C7  HN02 HN0A
CONECT      C10    3 C4   C9   H10
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H10    1 C10
END   
HET    2BS             25
HETSYN     2BS 2-amino-benzothiazole-6-carboxylic acid ethyl ester
HETNAM     2BS ethyl 2-amino-1,3-benzothiazole-6-carboxylate
FORMUL      2BS    C10 H10 N2 O2 S1

RESIDUE   2BT     49
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  CD' HC'1 HC'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    2BT             49
HETSYN     2BT 2'-O-BUTYL-5-METHYLURIDINE
HETNAM     2BT 2'-O-BUTYL-THYMIDINE
FORMUL      2BT    C14 H23 N2 O9 P1

RESIDUE   2BU     51
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB1  H6
CONECT      CB1    4 N6   CB2 HB12 HB11
CONECT      CB2    4 CB1  OH2  CB3  HB2
CONECT      OH2    2 CB2  HO2
CONECT      CB3    4 CB2  OH3  CB4  HB3
CONECT      OH3    2 CB3  HO3
CONECT      CB4    4 CB3  OH4 HB41 HB42
CONECT      OH4    2 CB4  HO4
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT     HB12    1 CB1
CONECT     HB11    1 CB1
CONECT      HB2    1 CB2
CONECT      HO2    1 OH2
CONECT      HB3    1 CB3
CONECT      HO3    1 OH3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT      HO4    1 OH4
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2BU             51
HETNAM     2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO
HETNAM   2 2BU NO PHOSPHORIC ACID
FORMUL      2BU    C14 H22 N5 O9 P1

RESIDUE   2BV     53
CONECT      O1     1 P
CONECT      P      4 O1   O2   C12  C11
CONECT      O2     2 P    H1
CONECT      C12    4 P    C13  H2   H3
CONECT      C13    4 C12  C18  C14  H4
CONECT      C18    4 C13  C17  H5   H6
CONECT      C17    4 C18  C16  H7   H8
CONECT      C16    4 C17  C15  H9   H28
CONECT      C15    4 C16  C14  H10  H29
CONECT      C14    4 C13  C15  H11  H12
CONECT      C11    4 P    C10  H13  H14
CONECT      C10    4 C11  O3   C9   H15
CONECT      O3     2 C10  H16
CONECT      C9     4 C10  N    H17  H18
CONECT      N      3 C9   C2   H19
CONECT      C2     4 N    C1   C3   H21
CONECT      C1     4 C2   H22  H23  H24
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H25
CONECT      C7     3 C8   C6   H26
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    1 C6
CONECT      C5     3 C6   CL2  C4
CONECT      CL2    1 C5
CONECT      C4     3 C3   C5   H27
xxCONECT      H1     1 O2
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 O3
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N
CONECT      H21    1 C2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C8
CONECT      H26    1 C7
CONECT      H27    1 C4
CONECT      H28    1 C16
CONECT      H29    1 C15
END   
HET    2BV             53
HETSYN     2BV CGP 54626
HETNAM     2BV (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophe
HETNAM   2 2BV nyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
FORMUL      2BV    C18 H28 Cl2 N1 O3 P1

RESIDUE   2BW     34
CONECT      O3     2 P    H1
CONECT      P      4 O3   O4   C6   C3
CONECT      O4     1 P
CONECT      C6     4 P    C7   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   N    H6   H7
CONECT      N      3 C8   H8   H9
CONECT      C3     4 P    O2   O1   H11
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H12  H13
CONECT      C5     4 C4   H14  H15  H16
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H17  H18
CONECT      C1     4 C2   H19  H20  H21
xxCONECT      H1     1 O3
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
END   
HET    2BW             34
HETSYN     2BW CGP 35348
HETNAM     2BW (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
FORMUL      2BW    C8 H20 N1 O4 P1

RESIDUE   2BX     27
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C6   O3   H4
CONECT      C6     4 C3   N    H5   H6
CONECT      N      3 C6   C5   H7
CONECT      C5     4 N    C8   C7   C4
CONECT      C8     4 C5   H9   H10  H11
CONECT      C7     4 C5   H12  H13  H14
CONECT      C4     4 C5   O3   H15  H16
CONECT      O3     2 C3   C4
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C4
CONECT      H16    1 C4
END   
HET    2BX             27
HETSYN     2BX SCH50911
HETNAM     2BX [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid
FORMUL      2BX    C8 H15 N1 O3

RESIDUE   2BY     28
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H4
CONECT      C7     4 C6   C8   C9   H5
CONECT      C8     4 C7   N    H6   H7
CONECT      N      3 C8   H8   H9
CONECT      C9     4 C7   P    H11  H12
CONECT      P      4 C9   O1   O3   O2
CONECT      O1     2 P    H13
CONECT      O3     1 P
CONECT      O2     2 P    H14
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C9
CONECT      H12    1 C9
xxCONECT      H13    1 O1
xxCONECT      H14    1 O2
END   
HET    2BY             28
HETSYN     2BY [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
HETNAM     2BY phaclofen
FORMUL      2BY    C9 H13 Cl1 N1 O3 P1

RESIDUE   2BZ     35
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C20  C24
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C1   C14  N15
CONECT      C20    3 C7   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C7   C23 CL25
CONECT      C1     3 C13  C2   N8
CONECT      C2     3 N3   C1   N16
CONECT      N8     2 C6   C1
CONECT      C9     3 C4   C10  H9
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C5   C11  H12
CONECT      C14    4 C13  H14 H14A H14B
CONECT      N15    2 C13  N16
CONECT      N16    2 C2   N15
CONECT      N17    3 C11  O18  O19
CONECT      O18    1 N17
CONECT      O19    1 N17
CONECT      C23    3 C22  C24  H23
CONECT     CL25    1 C24
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H23    1 C23
END   
HET    2BZ             35
HETNAM     2BZ 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]
HETNAM   2 2BZ benzodiazepine
FORMUL      2BZ    C17 H10 Cl1 N5 O2

RESIDUE   2C0     26
CONECT      CL     1 C8
CONECT      C8     3 CL   C7   C9
CONECT      C7     3 C8   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C5   H4
CONECT      C5     3 C6   C10  C2
CONECT      C2     4 C5   C1   C3   H5
CONECT      C1     4 C2   N    H6   H7
CONECT      N      3 C1   H8   H9
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   O2   O1
CONECT      O2     2 C4   H13
CONECT      O1     1 C4
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 O2
END   
HET    2C0             26
HETSYN     2C0 (3R)-4-amino-3-(4-chlorophenyl)butanoic acid
HETNAM     2C0 baclofen
FORMUL      2C0    C10 H12 Cl1 N1 O2

RESIDUE   2C1     49
CONECT      N3     3 C5   S1   H1
CONECT      C5     3 N3   N11  O20
CONECT      C6     3 C15  N9   N11
CONECT      C7     3 N12  N9   C16
CONECT      C8     3 C13  C2   H2
CONECT      C10    3 C13  S4   C23
CONECT      N12    3 C7   C14  H3
CONECT      C13    3 C8   C10  C25
CONECT      C15    3 C6   C19  H4
CONECT      C28    4 N22  H5   H6   H7
CONECT      S1     4 N3   C2   O17  O18
CONECT      C2     3 C8   S1   S4
CONECT      S4     2 C10  C2
CONECT      N9     2 C6   C7
CONECT      N11    3 C5   C6   H8
CONECT      C14    3 N12  O21  N22
CONECT      C16    3 C7   C19  H9
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      C19    3 C15  C16  BR1
CONECT      O20    1 C5
CONECT      O21    1 C14
CONECT      N22    3 C28  C14  H10
CONECT      C23    4 C10  C27  H11  H12
CONECT      BR1    1 C19
CONECT      C25    4 C13  H13  H14  H15
CONECT      O26    2 C27  C29
CONECT      C27    4 C23  O26  H16  H17
CONECT      C29    4 O26  H18  H19  H20
CONECT      H1     1 N3
CONECT      H2     1 C8
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 N11
CONECT      H9     1 C16
CONECT      H10    1 N22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
END   
HET    2C1             49
HETNAM     2C1 N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carb
HETNAM   2 2C1 amoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonami
HETNAM   3 2C1 de
FORMUL      2C1    C16 H20 Br1 N5 O5 S2

RESIDUE   2C2     22
CONECT      O10    2 C10 HO10
CONECT      C10    3 O10  O11  C9
CONECT      O11    1 C10
CONECT      C9     4 C10  O8   O2   C8
CONECT      O8     2 C9   HO8
CONECT      O2     2 C9   C2
CONECT      C2     3 O2   C1   C3
CONECT      C1     3 C2   C7   C6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO10    1 O10
CONECT      HO8    1 O8
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2C2             22
HETNAM     2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID
FORMUL      2C2    C10 H8 O4

RESIDUE   2C3     59
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   O5
CONECT      C6     4 O5   H1   H2   H3
CONECT      C8     3 N9   N7   C1
CONECT      C10    3 O11  N9   C12
CONECT      C13    3 C1   C12  H4
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C17  C21  CL2
CONECT      C24    3 C19  O25  N26
CONECT      C28    4 C27  C29  H7   H8
CONECT      O11    1 C10
CONECT      N9     3 C8   C10  H9
CONECT      N7     2 C4   C8
CONECT      O5     2 C4   C6
CONECT      C2     3 N3   C1   H10
CONECT      C1     3 C8   C13  C2
CONECT      C12    3 C10  C13  C14
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H11
CONECT      C18    3 C17  C19  H12
CONECT      CL2    1 C22
CONECT      C19    3 C20  C24  C18
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H13
CONECT      C27    4 C28  N26  C31  H14
CONECT      C29    4 C28  N30  H15  H16
CONECT      N30    3 C29  H17  H18
CONECT      C31    3 C27  C32  C37
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C32  CL3  C35
CONECT      CL3    1 C33
CONECT      C35    3 C33  C36  H21
CONECT      C36    3 C35  C37  H22
CONECT      C37    3 C31  C36  H23
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 N9
CONECT      H10    1 C2
CONECT      H11    1 N16
CONECT      H12    1 C18
CONECT      H13    1 N26
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N30
CONECT      H18    1 N30
CONECT      H20    1 C32
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C37
END   
HET    2C3             59
HETNAM     2C3 N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}
HETNAM   2 2C3 -2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-
HETNAM   3 2C3 d]pyrimidine-6-carboxamide
FORMUL      2C3    C25 H22 Cl2 N6 O4

RESIDUE   2C4     40
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   O5
CONECT      C6     4 O5   H1   H2   H3
CONECT      C8     3 N9   N7   C1
CONECT      C10    3 O11  N9   C12
CONECT      C13    3 C1   C12  H4
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C17  C21  CL2
CONECT      C24    3 C19  O25  O26
CONECT      O11    1 C10
CONECT      N9     3 C8   C10  H7
CONECT      N7     2 C4   C8
CONECT      O5     2 C4   C6
CONECT      C2     3 N3   C1   H8
CONECT      C1     3 C8   C13  C2
CONECT      C12    3 C10  C13  C14
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H9
CONECT      C18    3 C17  C19  H10
CONECT      CL2    1 C22
CONECT      C19    3 C20  C24  C18
CONECT      O25    1 C24
CONECT      O26    2 C24  C27
CONECT      C27    4 O26  H11  H12  H13
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 N9
CONECT      H8     1 C2
CONECT      H9     1 N16
CONECT      H10    1 C18
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C27
END   
HET    2C4             40
HETNAM     2C4 methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[
HETNAM   2 2C4 2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
FORMUL      2C4    C17 H13 Cl1 N4 O5

RESIDUE   2C5     50
CONECT      O2     2 C38  C1
CONECT      C38    4 O2   C40  C12 HC38
CONECT      C40    3 C38  C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47 HC46
CONECT      C47    3 C40  C46 HC47
CONECT      C52    3 C53  C2  HC52
CONECT      C53    3 C52  CL1  C7
CONECT      CL1    1 C53
CONECT      C65    2 C45  N1
CONECT      C7     3 C53  C3   HC7
CONECT      N1     1 C65
CONECT      C2     3 C52  C4   HC2
CONECT      C3     3 C7   C4   C13
CONECT      C4     3 C2   C3   HC4
CONECT      C1     4 O2   C11 HC11 HC12
CONECT      N3     2 C10  C5
CONECT      C10    3 N3   C12 HC10
CONECT      C12    3 C38  C10  N4
CONECT      N4     3 C12  C5   C15
CONECT      C5     3 N3   N4   HC5
CONECT      C15    4 N4  H151 H152 H153
CONECT      N2     2 C11  C6
CONECT      C11    3 C1   N2   C13
CONECT      C13    3 C3   C11  C14
CONECT      C14    3 C13  C17 HC14
CONECT      C17    3 C14  C6   C9
CONECT      C6     3 N2   C17  CL2
CONECT      C9     2 C17  N5
CONECT      N5     1 C9
CONECT      CL2    1 C6
CONECT     HC38    1 C38
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC46    1 C46
CONECT     HC47    1 C47
CONECT     HC52    1 C52
CONECT      HC7    1 C7
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC10    1 C10
CONECT      HC5    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC14    1 C14
END   
HET    2C5             50
HETNAM     2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET
HETNAM   2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
FORMUL      2C5    C25 H17 Cl2 N5 O1

RESIDUE   2C6     59
CONECT      N1     3 C9   C8   H1
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    3 C9   C11  C7
CONECT      C11    3 C10  C15  H2
CONECT      C15    3 C11  C16  H3
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C7   H5
CONECT      C7     3 C10  C17  N2
CONECT      N2     2 C7   C8
CONECT      C8     3 N1   N2   S1
CONECT      S1     2 C8   C12
CONECT      C18    3 N4   O2   C5
CONECT      N4     2 C18  N5
CONECT      N5     2 N4   C19
CONECT      C19    3 N5   C20  O2
CONECT      C20    3 C19  C21  C25
CONECT      O2     2 C18  C19
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C20  C24  H10
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   N3   H13
CONECT      C3     4 C2   C4   H14  H15
CONECT      C4     4 C3   C5   H16  H17
CONECT      C5     4 C18  C4   C6   H18
CONECT      C6     4 C1   C5   H19  H20
CONECT      C12    4 S1   C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    3 C13  O3   N3
CONECT      O3     1 C14
CONECT      N3     3 C2   C14  H25
CONECT      H1     1 N1
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 N3
END   
HET    2C6             59
HETNAM     2C6 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans
HETNAM   2 2C6 -4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamid
HETNAM   3 2C6 e
FORMUL      2C6    C25 H25 N5 O3 S1

RESIDUE   2C7     45
CONECT      CAE    4 CAA  CAF  HAE HAEA
CONECT      CAA    4 CAE  CAB  HAA HAAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAG  HAD HADA
CONECT      CAG    4 CAD  CAF  HAG HAGA
CONECT      CAF    4 CAE  CAG  CAH  HAF
CONECT      CAH    4 CAF  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  SAP
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      SAP    4 CAI  OAO  OAW  CAQ
CONECT      OAO    1 SAP
CONECT      OAW    1 SAP
CONECT      CAQ    3 SAP  CAR  CAK
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAK    3 CAJ  CAQ  CAL
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAS  HAM
CONECT      CAS    3 CAR  CAM  OAT
CONECT      OAT    2 CAS  SAU
CONECT      SAU    4 OAT  OAA  OAN  NAV
CONECT      OAA    1 SAU
CONECT      OAN    1 SAU
CONECT      NAV    3 SAU HNAV HNAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAV    1 NAV
CONECT     HNAA    1 NAV
END   
HET    2C7             45
HETNAM     2C7 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl 
HETNAM   2 2C7 sulfamate
FORMUL      2C7    C16 H21 N1 O5 S2

RESIDUE   2C8     52
CONECT      N1     3 C1   C8   H1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   N2
CONECT      N2     2 C7   C8
CONECT      C8     3 N1   N2   C9
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  H10
CONECT      C12    3 N3   C13  C15
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C17  H12
CONECT      C15    3 C12  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  N4   O3
CONECT      C17    3 C14  C16  C18
CONECT      N4     2 C18  N5
CONECT      N5     2 N4   C19
CONECT      C19    3 N5   C20  O3
CONECT      C20    3 C19  C21  C25
CONECT      O3     2 C18  C19
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C20  C24  H19
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
END   
HET    2C8             52
HETNAM     2C8 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3
HETNAM   2 2C8 ,4-oxadiazol-2-yl)phenyl]propanamide
FORMUL      2C8    C25 H19 N5 O3

RESIDUE   2C9     19
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    3 CAA  CAE  CAI
CONECT      CAE    3 CAG  CAD  H4
CONECT      CAD    3 CAE  CAF  H5
CONECT      CAF    3 CAD  CAH  H6
CONECT      CAH    3 CAF  NAB  CAI
CONECT      NAB    3 CAH  H7   H8
CONECT      CAI    3 CAG  CAH  NAC
CONECT      NAC    3 CAI  H9   H10
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 NAB
CONECT      H8     1 NAB
CONECT      H9     1 NAC
CONECT      H10    1 NAC
END   
HET    2C9             19
HETNAM     2C9 3-methylbenzene-1,2-diamine
FORMUL      2C9    C7 H10 N2

RESIDUE   2CA     67
CONECT      S1     4 O1   O2   C23  N05
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O4     1 C8
CONECT      O5     1 C14
CONECT      O6     2 C15  C21
CONECT      N2     3 C8   C01  HN2
CONECT      N3     3 C9   C14  HN3
CONECT      N4     2 C23  C27
CONECT      C8     3 O4   N2   C9
CONECT      C9     4 N3   C8   C10  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    3 O5   N3   C15
CONECT      C15    3 O6   C14  C16
CONECT      C16    3 C15  C22  H16
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O6   C20  C22
CONECT      C22    3 C16  C17  C21
CONECT      C23    3 S1   N4   C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N4   C26  H27
CONECT      C01    4 N2   C02  C07  H01
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 S1   C04  C06
CONECT      C06    4 N05  C07 H061 H062
CONECT      O08    1 C07
CONECT      C07    3 C01  C06  O08
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
END   
HET    2CA             67
HETNAM     2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(
HETNAM   2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
FORMUL      2CA    C26 H30 N4 O6 S1

RESIDUE   2CB     57
CONECT      CAN    4 CAL  NAZ HAN1 HAN2
CONECT      CAL    4 CAN  NAY HAL1 HAL2
CONECT      NAY    3 CAL  CAC  CAM
CONECT      CAC    4 NAY HAC1 HAC2 HAC3
CONECT      CAM    4 NAY  CAO HAM1 HAM2
CONECT      CAO    4 CAM  NAZ HAO1 HAO2
CONECT      NAZ    3 CAN  CAO  CAK
CONECT      CAK    4 NAZ  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  NAR HAJ1 HAJ2
CONECT      NAR    3 CAJ  CAU  HAR
CONECT      CAU    3 NAR  CAG  NAP
CONECT      CAG    3 CAU  CAH  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      NAP    2 CAU  CAI
CONECT      CAI    3 NAP  CAV  HAI
CONECT      CAV    3 CAH  CAI  SBB
CONECT      SBB    4 CAV  OAE  OAF  NAS
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      NAS    3 SBB  CAX  HAS
CONECT      CAX    3 NAS  CAW  CAT
CONECT      CAW    3 CAX  CAB  NBA
CONECT      CAB    4 CAW HAB1 HAB2 HAB3
CONECT      NBA    3 CAW  CAD  NAQ
CONECT      CAD    4 NBA HAD1 HAD2 HAD3
CONECT      NAQ    2 NBA  CAT
CONECT      CAT    3 CAX  NAQ  CAA
CONECT      CAA    4 CAT HAA1 HAA2 HAA3
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAR    1 NAR
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAS    1 NAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    2CB             57
HETNAM     2CB 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRI
HETNAM   2 2CB METHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE
FORMUL      2CB    C18 H29 N7 O2 S1

RESIDUE   2CC     44
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  C11
CONECT      C17    3 C16  C12  N2
CONECT      N2     3 C17  C18  HN2
CONECT      C18    3 N2   C11  H18
CONECT      C11    3 C12  C18  C10
CONECT      C10    3 C11  C9   C7
CONECT      C9     3 C10  C26  N1
CONECT      C26    3 C9   O28  O27
CONECT      O28    1 C26
CONECT      O27    2 C26 HO27
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   C29  C7
CONECT      C29    3 C8   O32  O30
CONECT      O32    2 C29 HO32
CONECT      O30    1 C29
CONECT      C7     3 C10  C8   C6
CONECT      C6     3 C7   C19  C5
CONECT      C19    3 C6   N3   H19
CONECT      N3     3 C19  C20  HN3
CONECT      C20    3 N3   C5   C1
CONECT      C5     3 C6   C20  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C20  C2   CL2
CONECT      CL2    1 C1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     HO27    1 O27
CONECT     HO32    1 O32
CONECT      H19    1 C19
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
END   
HET    2CC             44
HETSYN     2CC 11,11'-Dichlorochromopyrrolic Acid
HETNAM     2CC 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarbox
HETNAM   2 2CC ylic acid
FORMUL      2CC    C22 H13 Cl2 N3 O4

RESIDUE   2CD     60
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAB    4 CAV HAB1 HAB2 HAB3
CONECT      CAC    4 NBE HAC1 HAC2 HAC3
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      CLF    1 CAW
CONECT      CLG    1 CAX
CONECT      CAH    3 CAI  C14  HAH
CONECT      CAI    3 CAH  CAY  HAI
CONECT      CAJ    3 CAW  CAZ  HAJ
CONECT      CAK    3 CAX  CAZ  HAK
CONECT      CAL    3 CAY  CBA  HAL
CONECT      CAN    4 CAP  NAS HAN1 HAN2
CONECT      CAM    4 CAO  NAS HAM1 HAM2
CONECT      CAP    4 CAN HAP1 HAP2 HAP3
CONECT      CAO    4 CAM HAO1 HAO2 HAO3
CONECT      NAR    2 CAU  NBE
CONECT      NAS    3 CAN  CAM  C16
CONECT      NAT    3 CBB  SBF  HAT
CONECT      CAU    3 CAA  NAR  CBB
CONECT      CAV    3 CAB  CBB  NBE
CONECT      CAW    3 CLF  CAJ  CBC
CONECT      CAX    3 CLG  CAK  CBC
CONECT      CAY    3 CAI  CAL  CAZ
CONECT      CAZ    3 CAJ  CAK  CAY
CONECT      CBA    3 CAL  C14  C16
CONECT      CBB    3 NAT  CAU  CAV
CONECT      CBC    3 CAW  CAX  SBF
CONECT      C14    3 CAH  CBA  H14
CONECT      NBE    3 CAC  NAR  CAV
CONECT      C16    4 NAS  CBA H161 H162
CONECT      SBF    4 OAD  OAE  NAT  CBC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      H14    1 C14
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HAT    1 NAT
END   
HET    2CD             60
HETNAM     2CD 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETH
HETNAM   2 2CD YL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE
FORMUL      2CD    C23 H28 Cl2 N4 O2 S1

RESIDUE   2CE     68
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C1
CONECT      S8     2 C4   C9
CONECT      C9     4 S8   C10 H9C1 H9C2
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C25  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  N23  N24
CONECT      N23    2 C22  H23
CONECT      N24    3 C22 H241 H242
CONECT      C25    3 C13  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 C31  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    3 C34  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35 H371 H372
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    2CE             68
HETNAM     2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-
HETNAM   2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO
HETNAM   3 2CE PIONAMIDE
FORMUL      2CE    C24 H31 Cl1 N6 O5 S1

RESIDUE   2CF     52
CONECT      F      1 C1
CONECT      C1     3 F    C2   C15
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   C5   H3   H3A
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      PA     4 O1A  O2A  O3A  OB4
CONECT      PB     4 OB1  OB2  OB3  OB4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C7   H14 H14A H14B
CONECT      C15    4 C1   O1A  H15 H15A
CONECT      O1A    2 PA   C15
CONECT      O2A    1 PA
CONECT      O3A    2 PA  HO3A
CONECT      OB1    2 PB  HOB1
CONECT      OB2    1 PB
CONECT      OB3    2 PB  HOB3
CONECT      OB4    2 PA   PB
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
xxCONECT     HO3A    1 O3A
xxCONECT     HOB1    1 OB1
xxCONECT     HOB3    1 OB3
END   
HET    2CF             52
HETNAM     2CF (2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-
HETNAM   2 2CF yl trihydrogen diphosphate
FORMUL      2CF    C15 H27 F1 O7 P2

RESIDUE   2CG     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1  CG2  HG1
CONECT      CD1    3 CG1  O11  O12
CONECT      O11    1 CD1
CONECT      O12    2 CD1 HO12
CONECT      CG2    4 CB   CG1  CD2  HG2
CONECT      CD2    3 CG2  O21  O22
CONECT      O21    2 CD2 HO21
CONECT      O22    1 CD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HO12    1 O12
CONECT      HG2    1 CG2
CONECT     HO21    1 O21
END   
HET    2CG             23
HETSYN     2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine; DCG
HETSYN   2 2CG  IV
HETNAM     2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di
HETNAM   2 2CG carboxylic acid
FORMUL      2CG    C7 H9 N O6

RESIDUE   2CH     13
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL8
CONECT      O      2 C1   H
CONECT      CL8    1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H      1 O
END   
HET    2CH             13
HETNAM     2CH 2-CHLOROPHENOL
FORMUL      2CH    C6 H5 Cl1 O1

RESIDUE   2CJ     63
CONECT      OAA    1 CAX
CONECT      OAB    1 CAY
CONECT      OAC    2 CAX  H32
CONECT      CAD    3 CAF  CAG  HAD
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAD  CAK  HAG
CONECT      CAH    3 CAE  CAL  HAH
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAJ    3 CAF  CAZ  HAJ
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAL    3 CAH  CBA  HAL
CONECT      CAM    3 CAI  CBA  HAM
CONECT      CAN    4 CAO  CAT  HAN HANA
CONECT      CAO    4 CAN  CAU  HAO HAOA
CONECT      CAP    4 CAR  NBC  HAP HAPA
CONECT      CAQ    4 CAS  NBC  HAQ HAQA
CONECT      CAR    4 CAP  NBD  HAR HARA
CONECT      CAS    4 CAQ  NBD  HAS HASA
CONECT      CAT    4 CAN  CBE  HAT HATA
CONECT      CAU    4 CAO  CBE  HAU HAUA
CONECT      CAV    4 CAX  CBE  HAV HAVA
CONECT      CAW    4 CAY  CBE  HAW HAWA
CONECT      CAX    3 OAA  OAC  CAV
CONECT      CAY    3 OAB  CAW  NBC
CONECT      CAZ    3 CAJ  CAK  CBB
CONECT      CBA    3 CAL  CAM  CBB
CONECT      CBB    4 CAZ  CBA  NBD  HBB
CONECT      NBC    3 CAP  CAQ  CAY
CONECT      NBD    3 CAR  CAS  CBB
CONECT      CBE    4 CAT  CAU  CAV  CAW
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBB    1 CBB
CONECT      H32    1 OAC
END   
HET    2CJ             63
HETNAM     2CJ (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyc
HETNAM   2 2CJ lopentyl)acetic acid
FORMUL      2CJ    C26 H32 N2 O3

RESIDUE   2CK     21
CONECT      CAE    4 CAF  NAH  H1   H2
CONECT      CAF    4 CAE  CAI  H3   H4
CONECT      CAI    3 CAF  CAC  CAJ
CONECT      CAC    3 CAI  CAA  H5
CONECT      CAA    3 CAC  CAB  H6
CONECT      CAB    3 CAA  CAD  H7
CONECT      CAD    3 CAB  CAJ  H8
CONECT      CAJ    3 CAI  CAD  CAG
CONECT      CAG    4 CAJ  NAH  H9   H10
CONECT      NAH    3 CAE  CAG  H11
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAD
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 NAH
END   
HET    2CK             21
HETNAM     2CK 1,2,3,4-tetrahydroisoquinoline
FORMUL      2CK    C9 H11 N1

RESIDUE   2CL     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL2
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      CL1    1 C2
CONECT      CL2    1 C6
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
END   
HET    2CL             18
HETNAM     2CL (2,6-DICHLOROPHENYL)ACETIC ACID
FORMUL      2CL    C8 H6 Cl2 O2

RESIDUE   2CM     17
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   CL8
CONECT      N4     3 C1  HN41 HN42
CONECT      C5     3 C2   C9   HC5
CONECT      C6     4 C2  HC61 HC62 HC63
CONECT      C7     3 C3   C9   HC7
CONECT      CL8    1 C3
CONECT      C9     3 C5   C7   HC9
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
END   
HET    2CM             17
HETNAM     2CM 2-CHLORO-6-METHYL-ANILINE
FORMUL      2CM    C7 H8 Cl1 N1

RESIDUE   2CN     54
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    2 CAV  H27
CONECT      OAC    1 CAV
CONECT     BRAD    1 CAW
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAX  HAF
CONECT      CAG    3 CAI  CAW  HAG
CONECT      CAH    3 CAE  CAY  HAH
CONECT      CAI    3 CAG  CAZ  HAI
CONECT      CAJ    3 CAX  CAY  HAJ
CONECT      CAK    3 CAW  CBA  HAK
CONECT      CAL    4 CAA  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  OAT  HAR HARA
CONECT      CAS    4 SAU  CAX  HAS HASA
CONECT      OAT    2 CAR  CAY
CONECT      SAU    2 CAS  CAZ
CONECT      CAV    3 OAB  OAC  CBA
CONECT      CAW    3BRAD  CAG  CAK
CONECT      CAX    3 CAF  CAJ  CAS
CONECT      CAY    3 CAH  CAJ  OAT
CONECT      CAZ    3 CAI  SAU  CBA
CONECT      CBA    3 CAK  CAV  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      H27    1 OAB
END   
HET    2CN             54
HETNAM     2CN 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid
FORMUL      2CN    C22 H27 Br1 O3 S1

RESIDUE   2CO     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   OD
CONECT      OD     2 SG   OE
CONECT      OE     2 OD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 OE
CONECT      HXT    1 OXT
END   
HET    2CO             16
HETNAM     2CO S-HYDROPEROXYCYSTEINE
FORMUL      2CO    C3 H7 N1 O4 S1

RESIDUE   2CP     96
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA  HB1  HB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      S      2 CP1  CS1
CONECT      CS1    4 S    CS2 HS11 HS12
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2 HS31 HS32 HS33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT      HB1    1 CPB
CONECT      HB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT      HN2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HN1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT      HS2    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
CONECT     HOS5    1 OS5
END   
HET    2CP             96
HETNAM     2CP 2-CARBOXYPROPYL-COENZYME A
FORMUL      2CP    C25 H42 N7 O18 P3 S1

RESIDUE   2CQ     19
CONECT      NAB    3 CAH  H1   H2
CONECT      CAH    3 NAB  CAE  CAI
CONECT      CAE    3 CAH  CAG  H3
CONECT      CAG    3 CAE  CAA  CAJ
CONECT      CAA    4 CAG  H4   H5   H6
CONECT      CAJ    3 CAG  CL   CAF
CONECT      CL     1 CAJ
CONECT      CAF    3 CAJ  CAI  H7
CONECT      CAI    3 CAH  CAF  NAC
CONECT      NAC    3 CAI  H8   H9
CONECT      H1     1 NAB
CONECT      H2     1 NAB
CONECT      H3     1 CAE
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAF
CONECT      H8     1 NAC
CONECT      H9     1 NAC
END   
HET    2CQ             19
HETNAM     2CQ 4-chloro-5-methylbenzene-1,2-diamine
FORMUL      2CQ    C7 H9 Cl1 N2

RESIDUE   2CR     78
CONECT      C1     4 C2   C5   C6   H1
CONECT      C2     4 C1   C3   C30  H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C1   C4   H7   H8
CONECT      C6     4 C1   C7   O29  H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C10  C12  C13
CONECT      C12    2 C11  N35
CONECT      C13    4 C11  C14  O33  H17
CONECT      C14    4 C13  C15  C16  H18
CONECT      C15    4 C14  H19  H20  H21
CONECT      C16    4 C14  C17  H22  H23
CONECT      C17    4 C16  C18  C19  H24
CONECT      C18    4 C17  H25  H26  H27
CONECT      C19    4 C17  C20  H28  H29
CONECT      C20    4 C19  C21  C22  H30
CONECT      C21    4 C20  H31  H32  H33
CONECT      C22    4 C20  C23  H34  H35
CONECT      C23    4 C22  C24  C25  H36
CONECT      C24    4 C23  H37  H38  H39
CONECT      C25    4 C23  C26  O34  H40
CONECT      C26    4 C25  C27  H41  H42
CONECT      C27    3 C26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C6   C27
CONECT      C30    3 C2   O31  O32
CONECT      O31    2 C30  H43
CONECT      O32    1 C30
CONECT      O33    2 C13  H44
CONECT      O34    2 C25  H45
CONECT      N35    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H14    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C24
CONECT      H40    1 C25
CONECT      H41    1 C26
CONECT      H42    1 C26
CONECT      H43    1 O31
CONECT      H44    1 O33
CONECT      H45    1 O34
END   
HET    2CR             78
HETSYN     2CR Borrelidin
HETNAM     2CR (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,1
HETNAM   2 2CR 6-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctade
HETNAM   3 2CR ca-4,6-dien-2-yl]cyclopentanecarboxylic acid
FORMUL      2CR    C28 H43 N1 O6

RESIDUE   2CS     76
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   C3   C7   C6
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     3 C7   C36  N9
CONECT      C10    4 C11  N9  H101 H102
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C13  C15 CL17
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C23  H20
CONECT      C21    3 C22  C18  C36
CONECT      C22    3 C21  C23  H22
CONECT      C27    3 C28  C26  H27
CONECT      C30    3 C31  C29  N35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C30  C34  C28
CONECT      N35    2 C30  C26
CONECT      C26    3 C27  N35  C25
CONECT      C25    4 C26  O24 H251 H252
CONECT      O24    2 C25  C23
CONECT      C23    3 C20  C22  O24
CONECT      C18    3 C19  C21  N9
CONECT      C36    3 C8   C21  S37
CONECT      S37    2 C36  C38
CONECT      C38    4 S37  C41  C39  C40
CONECT      C41    4 C38 H411 H412 H413
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C6     4 C2   H61  H62  H63
CONECT      N9     3 C8   C10  C18
CONECT     CL17    1 C16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H28    1 C28
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2CS             76
HETNAM     2CS 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-
HETNAM   2 2CS YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
FORMUL      2CS    C34 H35 Cl1 N2 O3 S1

RESIDUE   2CT     43
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAB    4 OAQ  HAB HABA HABB
CONECT      OAC    1 CAS
CONECT      OAD    2 PAY HOAD
CONECT      OAE    2 PAY HOAE
CONECT      OAF    1 PAY
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAK  HAH
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAJ    3 CAL  CAT  HAJ
CONECT      CAK    3 CAH  CAX  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAT  CAU  HAM
CONECT      CAN    4 OAR  CAS  HAN HANA
CONECT      NAO    3 CAS  CAU HNAO
CONECT      OAP    2 CAA  CAT
CONECT      OAQ    2 CAB  CAV
CONECT      OAR    2 CAN  CAW
CONECT      CAS    3 OAC  CAN  NAO
CONECT      CAT    3 CAJ  CAM  OAP
CONECT      CAU    3 CAM  NAO  CAV
CONECT      CAV    3 CAL  OAQ  CAU
CONECT      CAW    3 CAI  OAR  CAX
CONECT      CAX    3 CAK  CAW  PAY
CONECT      PAY    4 OAD  OAE  OAF  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAO    1 NAO
END   
HET    2CT             43
HETNAM     2CT (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)p
HETNAM   2 2CT hosphonic acid
FORMUL      2CT    C16 H18 N1 O7 P1

RESIDUE   2CU     53
CONECT      C15    3 C16  C13  C17
CONECT      C16    4 C15  H1   H2   H3
CONECT      C18    3 C20  C17  N19
CONECT      C20    3 C18  C24  S21
CONECT      C24    3 C20  O25  N26
CONECT      C22    3 C17  S21  N23
CONECT      C10    4 C08  O11  H4   H5
CONECT      C01    4 N02  H6   H7   H8
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H10  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H14  H15
CONECT      C07    4 N02  C06  H16  H17
CONECT      C08    3 C10  N05  O09
CONECT      O09    1 C08
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  N23
CONECT      C13    3 C15  C12  CL1
CONECT      CL1    1 C13
CONECT      C17    3 C15  C18  C22
CONECT      N19    3 C18  H18  H19
CONECT      S21    2 C20  C22
CONECT      N23    2 C22  C12
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H20
CONECT      C27    4 N26  C28  C29  H21
CONECT      C28    4 C27  C29  H22  H23
CONECT      C29    4 C27  C28  H24  H25
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 N19
CONECT      H19    1 N19
CONECT      H20    1 N26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    2CU             53
HETSYN     2CU LY2119620 positive allosteric modulator of M2/M4 recept
HETSYN   2 2CU or
HETNAM     2CU 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylp
HETNAM   2 2CU iperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carb
HETNAM   3 2CU oxamide
FORMUL      2CU    C19 H24 Cl1 N5 O3 S1

RESIDUE   2CV     63
CONECT      C9     4 C12  C1  H91C H92C
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C21 H181 H182
CONECT      C21    4 C18  C24 H211 H212
CONECT      C24    4 C21  C27 H241 H242
CONECT      C27    4 C24  C30 H271 H272
CONECT      C30    3 C27  N33  O34
CONECT      N33    3 C30  C35  C36
CONECT      O34    1 C30
CONECT      C35    4 N33  C60 H351 H352
CONECT      C36    4 N33  C37 H361 H362
CONECT      C37    4 C36  C40  O47  H37
CONECT      C40    4 C37  C41  O49  H40
CONECT      C41    4 C40  C42  O51  H41
CONECT      C42    4 C41  C43  O53  H42
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  H44
CONECT      O47    2 C37  H47
CONECT      O49    2 C40  H49
CONECT      O51    2 C41  H51
CONECT      O53    2 C42  H53
CONECT      C60    4 C35  O63 H601 H602
CONECT      O63    2 C60  H63
CONECT      C1     4 C9   C0  H11C H12C
CONECT      C0     4 C1  H01C H02C H03C
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H47    1 O47
CONECT      H41    1 C41
CONECT      H49    1 O49
CONECT      H42    1 C42
CONECT      H51    1 O51
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H53    1 O53
CONECT      H44    1 O44
CONECT      H63    1 O63
CONECT     H01C    1 C0
CONECT     H02C    1 C0
CONECT     H03C    1 C0
END   
HET    2CV             63
HETNAM     2CV HEGA-10
FORMUL      2CV    C18 H37 N1 O7

RESIDUE   2CW     48
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    2 C02  O04
CONECT      O04    1 N03
CONECT      C05    4 C02  N06  C26  C29
CONECT      N06    3 C05  C07  H3
CONECT      C07    3 N06  C08  O25
CONECT      C08    3 C07  C09  C24
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  C23
CONECT      C12    2 C11  C13
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  H9
CONECT      N22    3 C19  H10  H11
CONECT      C23    3 C11  C24  H12
CONECT      C24    3 C08  C23  H13
CONECT      O25    1 C07
CONECT      C26    4 C05  O27  C28  H14
CONECT      O27    2 C26  H15
CONECT      C28    4 C26  H16  H17  H18
CONECT      C29    4 C05  H19  H20  H21
CONECT      H3     1 N06
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 N22
CONECT      H11    1 N22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 O27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
END   
HET    2CW             48
HETNAM     2CW 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy
HETNAM   2 2CW droxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
FORMUL      2CW    C22 H19 N3 O4

RESIDUE   2CX     50
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C21    4 C22  N03  H5   H6
CONECT      C22    3 C21  C23  O26
CONECT      C24    3 C23  C25  H7
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C27  O28
CONECT      N03    3 C21  S02  C04
CONECT      C04    4 N03  C05  H8   H9
CONECT      C05    4 C04  O06  C07  H10
CONECT      O06    2 C05  H11
CONECT      C07    4 C05  N08  H12  H13
CONECT      N08    3 C07  C09  C16
CONECT      C09    3 C10  N08  C14
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  C09
CONECT      C16    3 C15  C17  N08
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C23    3 C22  C24  H18
CONECT      C25    3 C24  O26  H19
CONECT      O26    2 C22  C25
CONECT      C27    4 S02  H20  H21  H22
CONECT      O28    1 S02
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 O06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
END   
HET    2CX             50
HETNAM     2CX N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-
HETNAM   2 2CX 2-ylmethyl)methanesulfonamide
FORMUL      2CX    C21 H22 N2 O4 S1

RESIDUE   2CY     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   C10
CONECT      C7     3 C5   C8   O13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      N11    3 C2  HN11 HN1A
CONECT      N12    3 C4  HN12 HN1B
CONECT      O13    2 C7   C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F24
CONECT      C23    3 C18  C22  H23
CONECT      F24    1 C22
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    2CY             41
HETNAM     2CY 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
FORMUL      2CY    C17 H17 F1 N4 O2

RESIDUE   2CZ     30
CONECT      N1     3 C2   C7   H02
CONECT      C2     4 N1   C3   H14  H03
CONECT      N2     3 C3   C8   H04
CONECT      C3     4 C2   N2   C4   H05
CONECT      C4     4 C3   O4   C5   H06
CONECT      O4     2 C4   H07
CONECT      C5     4 C4   O5   C6   H08
CONECT      O5     2 C5   H09
CONECT      C6     4 C5   O6   C7   H10
CONECT      O6     2 C6   H11
CONECT      C7     4 N1   C6   H15  H12
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   H16  H13  H01
CONECT      H02    1 N1
CONECT      H14    1 C2
CONECT      H03    1 C2
CONECT      H04    1 N2
CONECT      H05    1 C3
CONECT      H06    1 C4
CONECT      H07    1 O4
CONECT      H08    1 C5
CONECT      H09    1 O5
CONECT      H10    1 C6
CONECT      H11    1 O6
CONECT      H15    1 C7
CONECT      H12    1 C7
CONECT      H16    1 C9
CONECT      H13    1 C9
CONECT      H01    1 C9
END   
HET    2CZ             30
HETNAM     2CZ N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
FORMUL      2CZ    C8 H16 N2 O4

RESIDUE   2D0     16
CONECT      C1     3 C2   C3   N7
CONECT      C2     3 C1   C4   S9
CONECT      C3     3 C1   C5   CL1
CONECT      C4     3 C2   C6   H1
CONECT      C5     3 C3   C6   H2
CONECT      C6     3 C4   C5   H3
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   S9   N10
CONECT      S9     2 C2   C8
CONECT      N10    3 C8   H4   H5
CONECT      CL1    1 C3
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N10
CONECT      H5     1 N10
END   
HET    2D0             16
HETNAM     2D0 4-chloro-1,3-benzothiazol-2-amine
FORMUL      2D0    C7 H5 Cl1 N2 S1

RESIDUE   2D1     41
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N1   C6
CONECT      O1     1 S1
CONECT      N1     3 S1   C5   H1
CONECT      C5     4 N1   C4   H2   H3
CONECT      C4     4 C5   C2   H4   H5
CONECT      C2     4 C4   C3   C1   H6
CONECT      C3     4 C2   H7   H8   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C6     3 S1   C11  C7
CONECT      C11    3 C6   C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   C12
CONECT      C8     3 C9   C7   H15
CONECT      C7     3 C6   C8   H16
CONECT      C12    3 C9   N2   C13
CONECT      N2     2 C12  C14
CONECT      C14    3 N2   C15  S2
CONECT      C15    4 C14  H17  H18  H19
CONECT      S2     2 C14  C13
CONECT      C13    3 C12  S2   H20
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C13
END   
HET    2D1             41
HETNAM     2D1 N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenes
HETNAM   2 2D1 ulfonamide
FORMUL      2D1    C15 H20 N2 O2 S2

RESIDUE   2D2     25
CONECT      C1     3 C2   C3   O4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   H1
CONECT      O4     2 C1   C8
CONECT      C5     3 C2   C9   H2
CONECT      C6     3 C2   C10  H3
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 O4   C7   C12
CONECT      C9     3 C5   C13  H4
CONECT      C10    3 C6   C13  H5
CONECT      C11    3 C7   O14  O15
CONECT      C12    4 C8   H6   H7   H8
CONECT      C13    3 C9   C10  H9
CONECT      O14    1 C11
CONECT      O15    2 C11  H10
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 O15
END   
HET    2D2             25
HETNAM     2D2 2-methyl-5-phenylfuran-3-carboxylic acid
FORMUL      2D2    C12 H10 O3

RESIDUE   2D3     24
CONECT      CAA    4 OAI HAA1 HAA2 HAA3
CONECT      OAI    2 CAA  CAK
CONECT      CAK    3 OAI  OAC  CAO
CONECT      OAC    1 CAK
CONECT      CAO    3 CAK  CAL  CAN
CONECT      CAL    3 CAO  CAB  NAG
CONECT      CAB    4 CAL HAB1 HAB2 HAB3
CONECT      NAG    3 CAL  NAH  HAG
CONECT      NAH    2 NAG  CAN
CONECT      CAN    3 CAO  NAH  CAM
CONECT      CAM    3 CAN  CAE  OAJ
CONECT      CAE    3 CAM  CAD  HAE
CONECT      CAD    3 CAE  NAF  HAD
CONECT      NAF    2 CAD  OAJ
CONECT      OAJ    2 CAM  NAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 NAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
END   
HET    2D3             24
HETNAM     2D3 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLA
HETNAM   2 2D3 TE
FORMUL      2D3    C9 H9 N3 O3

RESIDUE   2D4     42
CONECT      C8     3 C11  C1   H8
CONECT      C11    3 C8   C10  H11
CONECT      C10    3 C11  S2   H10
CONECT      S2     2 C10  C1
CONECT      C1     3 C8   S2   S1
CONECT      S1     4 C1   O2   O1   N
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N      3 S1   C9   H
CONECT      C9     3 N    C6   C16
CONECT      C6     3 C9   C2   H6
CONECT      C16    3 C9   C15  H16
CONECT      C15    3 C16  C5   H15
CONECT      C5     3 C15  O3   C2
CONECT      O3     2 C5   H3
CONECT      C2     3 C6   C5   C3
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C17  C12
CONECT      C17    3 C4   C19  H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C18  H20
CONECT      C18    3 C20  C12  H18
CONECT      C12    3 C4   C18  C14
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C14  C7   H13
CONECT      C7     3 C3   C13  O4
CONECT      O4     2 C7   H4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H      1 N
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H3     1 O3
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H4     1 O4
END   
HET    2D4             42
HETNAM     2D4 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHE
HETNAM   2 2D4 NE-2-SULFONAMIDE
FORMUL      2D4    C20 H15 N1 O4 S2

RESIDUE   2D5     64
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05 H041
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  N10
CONECT      C07    3 C02  C06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10 H091
CONECT      N10    3 C06  C09  C11
CONECT      C11    4 N10  O12  C16 H111
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C18 H131
CONECT      C14    4 C13  O15  C16 H141
CONECT      O15    2 C14 H151
CONECT      C16    4 C11  C14  O17 H161
CONECT      O17    2 C16 H171
CONECT      C18    4 C13  S19 H181 H182
CONECT      S19    2 C18  C20
CONECT      C20    4 S19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24 H231
CONECT      C24    3 N23  C25  O35
CONECT      C25    4 C24  N26  C34 H251
CONECT      N26    3 C25  C27 H261
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C28  C32  C34
CONECT      C34    4 C25  C33 H341 H342
CONECT      O35    1 C24
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H041    1 C04
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 O15
CONECT     H161    1 C16
CONECT     H171    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 N23
CONECT     H251    1 C25
CONECT     H261    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    2D5             64
HETNAM     2D5 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbon
HETNAM   2 2D5 yl]amino}propyl)-5'-thioadenosine
FORMUL      2D5    C23 H29 N7 O4 S1

RESIDUE   2D6     56
CONECT      N4     3 C8   C21  H1
CONECT      C8     3 N4   O2   C9
CONECT      O2     1 C8
CONECT      C9     4 C8   C10  H2   H3
CONECT      C10    4 C9   S1   H4   H5
CONECT      S1     2 C10  C11
CONECT      C11    3 S1   N2   N3
CONECT      N2     3 C11  C12  H6
CONECT      C12    3 N2   O3   C14
CONECT      O3     1 C12
CONECT      N3     2 C11  C13
CONECT      C13    3 N3   C14  C18
CONECT      C14    3 C12  C13  C15
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C13  C17  H10
CONECT      C19    4 C20  C24  H11  H12
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    4 N4   C20  C22  H15
CONECT      C22    4 C21  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 C19  C23  O1   H20
CONECT      O1     2 C24  C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H22
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H23
CONECT      C6     3 C1   C5   H24
CONECT      C7     2 C4   N1
CONECT      N1     1 C7
CONECT      H1     1 N4
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 N2
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 C5
CONECT      H24    1 C6
END   
HET    2D6             56
HETNAM     2D6 N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-di
HETNAM   2 2D6 hydroquinazolin-2-yl)sulfanyl]propanamide
FORMUL      2D6    C24 H24 N4 O3 S1

RESIDUE   2D7     40
CONECT      O6     1 C17
CONECT      C17    3 O6   C18  C14
CONECT      C18    4 C17 H181 H182 H183
CONECT      C14    3 C17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C10  H3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   N1   H9
CONECT      N1     2 C9   N2
CONECT      N2     3 N1   C7   H2
CONECT      C7     3 C8   N2   C5
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HA
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C5   C3   O4
CONECT      O4     2 C4   H4
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      HA     1 O2
CONECT      HB     1 C3
CONECT      H4     1 O4
END   
HET    2D7             40
HETNAM     2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-
HETNAM   2 2D7 PYRAZOLE-4-CARBOXAMIDE
FORMUL      2D7    C18 H14 Cl1 N3 O4

RESIDUE   2D8     26
CONECT      C4     4 C5   P    H1   H2
CONECT      C5     4 C4   C6   C7   H3
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   H4   H5   H6
CONECT      N1     3 C2   H7   H8
CONECT      P      4 C4   C2   O31  O32
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 N1   P    C1   H13
CONECT      O31    1 P
CONECT      O32    2 P    H14
CONECT      O61    2 C6   H15
CONECT      O62    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
xxCONECT      H14    1 O32
CONECT      H15    1 O61
END   
HET    2D8             26
HETNAM     2D8 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-m
HETNAM   2 2D8 ethylpropanoic acid
FORMUL      2D8    C6 H14 N1 O4 P1

RESIDUE   2D9     54
CONECT      C31    4 S28 H311 H312 H313
CONECT      S28    4 C31  O29  O30  C25
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C25    3 S28  C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C19  H27
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C19  H23
CONECT      C19    3 C27  C23  C18
CONECT      C18    4 C19  N15 H181 H182
CONECT      N15    3 C18  C16  C14
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  N12 H171 H172
CONECT      C14    4 N15  C13 H141 H142
CONECT      C13    4 C14  N12 H131 H132
CONECT      N12    3 C17  C13  C3
CONECT      C3     3 N12  C2   C4
CONECT      C2     3 C3   N1   H2
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7  CL20  C9
CONECT     CL20    1 C8
CONECT      C9     3 C8   O21  C10
CONECT      O21    2 C9   H21
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  O22
CONECT      O22    2 C11  H22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H2     1 C2
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H21    1 O21
CONECT      H10    1 C10
CONECT      H22    1 O22
END   
HET    2D9             54
HETNAM     2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-
HETNAM   2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
FORMUL      2D9    C21 H23 Cl1 N4 O4 S1

RESIDUE   2DA     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2DA             35
HETNAM     2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      2DA    C10 H14 N5 O5 P1

RESIDUE   2DB     20
CONECT      B      4 O6   O4   O5   O1
CONECT      O6     2 B    HO6
CONECT      O4     2 B    HO4
CONECT      O5     2 B    HO5
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 B    C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    2DB             20
HETNAM     2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
FORMUL      2DB    C3 H10 B1 O6 1-

RESIDUE   2DC     76
CONECT      C1     4 C2   C10  H1   H1A
CONECT      O1     2 C3   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C20  HO2
CONECT      C3     4 O1   C2   C4   H3
CONECT      O3     2 C22  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    4 O2   C17  C21  C22
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 O3   C20  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    2DC             76
HETNAM     2DC (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
FORMUL      2DC    C27 H46 O3

RESIDUE   2DD     43
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      O2     2 C2   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   N2   C8
CONECT      N2     3 C7   N1   HA
CONECT      N1     2 N2   C9
CONECT      C9     3 N1   C8   H9
CONECT      C8     3 C7   C9   C10
CONECT      C10    3 C8   O5   N3
CONECT      O5     1 C10
CONECT      N3     3 C10  C17  HB
CONECT      C17    4 N3   C11 H171 H172
CONECT      C11    3 C17  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  S1
CONECT      S1     4 C14  O6   O7   N4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N4     3 S1  H4N1 H4N2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H2     1 O2
CONECT      H6     1 C6
CONECT      HA     1 N2
CONECT      H9     1 C9
CONECT      HB     1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
END   
HET    2DD             43
HETSYN     2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH
HETSYN   2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
HETNAM     2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY
HETNAM   2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE
FORMUL      2DD    C17 H15 Cl1 N4 O5 S1

RESIDUE   2DE     49
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   H3
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H9   H9A
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
END   
HET    2DE             49
HETNAM     2DE (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrog
HETNAM   2 2DE en diphosphate
FORMUL      2DE    C14 H26 O7 P2

RESIDUE   2DF     27
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   H1
CONECT      C2     3 N1   O2   H2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3T    1 O3'
END   
HET    2DF             27
HETNAM     2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO
HETNAM   2 2DF RMAMIDE
FORMUL      2DF    C6 H12 N1 O7 P1

RESIDUE   2DG     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2DG             23
HETSYN     2DG 2-deoxy-alpha-D-lyxo-hexopyranose; 2-deoxy-alpha-D-gala
HETSYN   2 2DG ctose; 2-deoxy-D-galactose; 2-deoxy-galactose
HETNAM     2DG 2-deoxy-alpha-D-galactopyranose
FORMUL      2DG    C6 H12 O5

RESIDUE   2DH     46
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBB  CAZ
CONECT      CBB    3 N    CAO  CBA
CONECT      CAO    3 CBB  CAN  H4
CONECT      CAN    3 CAO  CAW  H5
CONECT      CAW    3 CAN  OAT  CAP
CONECT      OAT    2 CAW  CAA
CONECT      CAA    4 OAT  H6   H7   H8
CONECT      CAP    3 CAW  CBA  H9
CONECT      CBA    3 CBB  CAP  CAQ
CONECT      CAQ    3 CBA  CAZ  H10
CONECT      CAZ    3 N    CAQ  CAV
CONECT      CAV    3 CAZ  OAC  NAS
CONECT      OAC    1 CAV
CONECT      NAS    3 CAV  SBE  H11
CONECT      SBE    4 NAS  OAD  OAE  CAY
CONECT      OAD    1 SBE
CONECT      OAE    1 SBE
CONECT      CAY    3 SBE  CAL  CAM
CONECT      CAL    3 CAY  CAJ  H12
CONECT      CAJ    3 CAL  CAX  H13
CONECT      CAX    3 CAJ  CBD  CAK
CONECT      CBD    4 CAX  FAH  FAI  FAG
CONECT      FAH    1 CBD
CONECT      FAI    1 CBD
CONECT      FAG    1 CBD
CONECT      CAK    3 CAX  CAM  H14
CONECT      CAM    3 CAY  CAK  H15
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 NAS
CONECT      H12    1 CAL
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAM
END   
HET    2DH             46
HETNAM     2DH [5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carb
HETNAM   2 2DH amoyl)-1H-indol-1-yl]acetic acid
FORMUL      2DH    C19 H15 F3 N2 O6 S1

RESIDUE   2DI     29
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    2DI             29
HETSYN     2DI 2',3'-DIDEOXYINOSINE; Didanosine
HETNAM     2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D
HETNAM   2 2DI IHYDRO-6H-PURIN-6-ONE
FORMUL      2DI    C10 H12 N4 O3

RESIDUE   2DJ     55
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBB  CAZ
CONECT      CBB    3 N    CAO  CBA
CONECT      CAO    3 CBB  CAN  H4
CONECT      CAN    3 CAO  CAW  H5
CONECT      CAW    3 CAN  OAT  CAP
CONECT      OAT    2 CAW  CAA
CONECT      CAA    4 OAT  H6   H7   H8
CONECT      CAP    3 CAW  CBA  H9
CONECT      CBA    3 CBB  CAP  CAQ
CONECT      CAQ    3 CBA  CAZ  H10
CONECT      CAZ    3 N    CAQ  CAV
CONECT      CAV    3 CAZ  OAF  NAS
CONECT      OAF    1 CAV
CONECT      NAS    3 CAV  SBE  H11
CONECT      SBE    4 NAS  OAG  OAH  CAY
CONECT      OAG    1 SBE
CONECT      OAH    1 SBE
CONECT      CAY    3 SBE  CAL  CAM
CONECT      CAL    3 CAY  CAJ  H12
CONECT      CAJ    3 CAL  CAX  H13
CONECT      CAX    3 CAJ  CBD  CAK
CONECT      CBD    4 CAX  CAC  CAD  CAB
CONECT      CAC    4 CBD  H14  H15  H16
CONECT      CAD    4 CBD  H17  H18  H19
CONECT      CAB    4 CBD  H20  H21  H22
CONECT      CAK    3 CAX  CAM  H23
CONECT      CAM    3 CAY  CAK  H24
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 NAS
CONECT      H12    1 CAL
CONECT      H13    1 CAJ
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAK
CONECT      H24    1 CAM
END   
HET    2DJ             55
HETNAM     2DJ (2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-
HETNAM   2 2DJ 1H-indol-1-yl)acetic acid
FORMUL      2DJ    C22 H24 N2 O6 S1

RESIDUE   2DK     46
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CAX  CAV
CONECT      CAX    3 N    CAH  CAW
CONECT      CAH    3 CAX  CAG  H4
CONECT      CAG    3 CAH  CAU  H5
CONECT      CAU    3 CAG  OAQ  CAI
CONECT      OAQ    2 CAU  CAA
CONECT      CAA    4 OAQ  H6   H7   H8
CONECT      CAI    3 CAU  CAW  H9
CONECT      CAW    3 CAX  CAI  CAJ
CONECT      CAJ    3 CAW  CAV  H10
CONECT      CAV    3 N    CAJ  CAT
CONECT      CAT    3 CAV  OAC  NAP
CONECT      OAC    1 CAT
CONECT      NAP    3 CAT  SBA  H11
CONECT      SBA    4 NAP  OAD  OAE  NAY
CONECT      OAD    1 SBA
CONECT      OAE    1 SBA
CONECT      NAY    3 SBA  CAM  CAN
CONECT      CAM    4 NAY  CAK  H12  H13
CONECT      CAK    4 CAM  OAR  H14  H15
CONECT      OAR    2 CAK  CAL
CONECT      CAL    4 OAR  CAN  H16  H17
CONECT      CAN    4 NAY  CAL  H18  H19
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 NAP
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAN
CONECT      H19    1 CAN
END   
HET    2DK             46
HETNAM     2DK {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-ind
HETNAM   2 2DK ol-1-yl}acetic acid
FORMUL      2DK    C16 H19 N3 O7 S1

RESIDUE   2DL     33
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   H7
CONECT      C9     4 C10 H91C H92C H93C
CONECT      C10    4 C9   N3  H101 H102
CONECT      C12    4 C13  N3  H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C4   O15  N3
CONECT      O15    1 C14
CONECT      O16    2 C2   C15
CONECT      N3     3 C10  C12  C14
CONECT      C15    4 O16 H151 H152 H153
CONECT      H6     1 C6
CONECT      H7     1 O7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    2DL             33
HETNAM     2DL 2-METHYL-4-DIETHYLAMIDE-PHENOL
FORMUL      2DL    C12 H17 N1 O3

RESIDUE   2DM     46
CONECT      P      4 OP1  OP2  O1'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O1'    2 P    C1'
CONECT      O3'    2 C2' HO3'
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 O3'  C1'  C3'  H2'
CONECT      C3'    4 C2'  O4' H3'1 H3'2
CONECT      O4'    2 C3'  C4'
CONECT      C4'    4 O4'  C1  H4'1 H4'2
CONECT      C1     3 C4'  C2   C11
CONECT      C2     3 C1   C3   H2
CONECT      C11    3 C1   C15  C10
CONECT      C15    3 C11  C12  C16
CONECT      C3     3 C2   C12  H3
CONECT      C12    3 C15  C3   C4
CONECT      C16    3 C15  C14  C13
CONECT      C5     3 C4   C13  H5
CONECT      C4     3 C12  C5   H4
CONECT      C10    3 C11  C9   H10
CONECT      C14    3 C16  C9   C8
CONECT      C9     3 C10  C14  H9
CONECT      C8     3 C14  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C13  H6
CONECT      C13    3 C16  C5   C6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    2DM             46
HETNAM     2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH
HETNAM   2 2DM ATE
FORMUL      2DM    C20 H19 O6 P1

RESIDUE   2DN     45
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBB  CAY
CONECT      CBB    3 N    CAJ  CBA
CONECT      CAJ    3 CBB  CAI  H4
CONECT      CAI    3 CAJ  CAW  H5
CONECT      CAW    3 CAI  OAR  CAK
CONECT      OAR    2 CAW  CAA
CONECT      CAA    4 OAR  H6   H7   H8
CONECT      CAK    3 CAW  CBA  H9
CONECT      CBA    3 CBB  CAK  CAL
CONECT      CAL    3 CBA  CAY  H10
CONECT      CAY    3 N    CAL  CAV
CONECT      CAV    3 CAY  OAE  NAQ
CONECT      OAE    1 CAV
CONECT      NAQ    3 CAV  SBD  H11
CONECT      SBD    4 NAQ  OAF  OAG  CAZ
CONECT      OAF    1 SBD
CONECT      OAG    1 SBD
CONECT      CAZ    3 SBD  SAS  NAO
CONECT      SAS    2 CAZ  CAX
CONECT      NAO    2 CAZ  NAN
CONECT      NAN    2 NAO  CAX
CONECT      CAX    3 SAS  NAN  NAP
CONECT      NAP    3 CAX  CAT  H12
CONECT      CAT    3 NAP  OAC  CAB
CONECT      OAC    1 CAT
CONECT      CAB    4 CAT  H13  H14  H15
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 NAQ
CONECT      H12    1 NAP
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
END   
HET    2DN             45
HETNAM     2DN [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}ca
HETNAM   2 2DN rbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
FORMUL      2DN    C16 H15 N5 O7 S2

RESIDUE   2DO     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      4 CA   O    OXT  HC
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      O      2 C    HO
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    2DO             24
HETNAM     2DO (2S)-2-AMINOHEXANE-1,1-DIOL
FORMUL      2DO    C6 H15 N1 O2

RESIDUE   2DP    158
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O6   H41  H42
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C11    4 C12  O1  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H541 H542 H543
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 C4   P1
CONECT      O7     2 C5   HO7
CONECT      O8     2 C6   P2
CONECT      O9     1 P2
CONECT      O10    2 P2   HOA
CONECT      O11    2 P2   CM
CONECT      P1     4 O3   O4   O5   O6
CONECT      P2     4 O8   O9   O10  O11
CONECT      CM     4 O11  HM1  HM2  HM3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
xxCONECT      HO5    1 O5
CONECT      HO7    1 O7
xxCONECT      HOA    1 O10
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    2DP            158
HETNAM     2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,
HETNAM   2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
FORMUL      2DP    C47 H98 O11 P2

RESIDUE   2DQ     47
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBA  CAY
CONECT      CBA    3 N    CAM  CAZ
CONECT      CAM    3 CBA  CAL  H4
CONECT      CAL    3 CAM  CAW  H5
CONECT      CAW    3 CAL  OAS  CAN
CONECT      OAS    2 CAW  CAB
CONECT      CAB    4 OAS  H6   H7   H8
CONECT      CAN    3 CAW  CAZ  H9
CONECT      CAZ    3 CBA  CAN  CAO
CONECT      CAO    3 CAZ  CAY  H10
CONECT      CAY    3 N    CAO  CAU
CONECT      CAU    3 CAY  OAD  NAQ
CONECT      OAD    1 CAU
CONECT      NAQ    3 CAU  SBC  H11
CONECT      SBC    4 NAQ  OAE  OAF  CAX
CONECT      OAE    1 SBC
CONECT      OAF    1 SBC
CONECT      CAX    3 SBC  CAJ  CAK
CONECT      CAJ    3 CAX  CAH  H12
CONECT      CAH    3 CAJ  CAV  H13
CONECT      CAV    3 CAH  OAR  CAI
CONECT      OAR    2 CAV  CAA
CONECT      CAA    4 OAR  H14  H15  H16
CONECT      CAI    3 CAV  CAK  H17
CONECT      CAK    3 CAX  CAI  H18
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 NAQ
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAI
CONECT      H18    1 CAK
END   
HET    2DQ             47
HETNAM     2DQ (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-
HETNAM   2 2DQ indol-1-yl)acetic acid
FORMUL      2DQ    C19 H18 N2 O7 S1

RESIDUE   2DR     19
CONECT      C2     4 C3   C1   H2  H22C
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   C1
CONECT      O5     2 C5   HO5
CONECT      C1     4 C2   O1   O4   H1
CONECT      H2     1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
CONECT      HO1    1 O1
END   
HET    2DR             19
HETSYN     2DR 2-deoxy-beta-D-ribofuranose; 2-deoxy-beta-D-erythro-pen
HETSYN   2 2DR tose; 2-deoxy-D-erythro-pentose; 2-deoxy-erythro-pentos
HETSYN   3 2DR e
HETNAM     2DR 2-deoxy-beta-D-erythro-pentofuranose
FORMUL      2DR    C5 H10 O4

RESIDUE   2DS     53
CONECT      C1     3 O1   C4   C16
CONECT      N1     3 C19  C22  HN1
CONECT      O1     2 C1   HO1
CONECT      C3     3 O3   C6   C18
CONECT      N3     3 C21  C24  HN3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C1   O4   C7
CONECT      O4     2 C4   HO4
CONECT      C6     3 C3   O6   C9
CONECT      O6     2 C6   HO6
CONECT      C7     3 C4   C10  H7
CONECT      O7     1 C19
CONECT      C9     3 C6   C12  H9
CONECT      O9     1 C21
CONECT      C10    3 C7   C13  H10
CONECT      O10    1 C25
CONECT      C12    3 C9   C15  H12
CONECT      O12    1 C27
CONECT      C13    3 C10  C16  H13
CONECT      O14    2 C27 HO14
CONECT      C15    3 C12  C18  H15
CONECT      O15    2 C25  C30
CONECT      C16    3 C1   C13  C19
CONECT      C18    3 C3   C15  C21
CONECT      C19    3 N1   O7   C16
CONECT      C21    3 N3   O9   C18
CONECT      C22    4 N1   C25  C20  H22
CONECT      C24    4 N3   C27  C30  H24
CONECT      C25    3 O10  O15  C22
CONECT      C27    3 O12  O14  C24
CONECT      C30    4 O15  C24  H30 H30A
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      C20    4 C22  O11  H18  H19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      O11    2 C20  H20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 O11
END   
HET    2DS             53
HETNAM     2DS N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihy
HETNAM   2 2DS droxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serin
HETNAM   3 2DS e
FORMUL      2DS    C20 H20 N2 O11

RESIDUE   2DT     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    2DT             35
HETSYN     2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE
HETNAM     2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
FORMUL      2DT    C10 H15 N2 O7 P1

RESIDUE   2DU     46
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CAZ  CAX
CONECT      CAZ    3 N    CAM  CAY
CONECT      CAM    3 CAZ  CAL  H4
CONECT      CAL    3 CAM  CAW  H5
CONECT      CAW    3 CAL  OAS  CAN
CONECT      OAS    2 CAW  CAA
CONECT      CAA    4 OAS  H6   H7   H8
CONECT      CAN    3 CAW  CAY  H9
CONECT      CAY    3 CAZ  CAN  CAO
CONECT      CAO    3 CAY  CAX  H10
CONECT      CAX    3 N    CAO  CAU
CONECT      CAU    3 CAX  OAC  NAR
CONECT      OAC    1 CAU
CONECT      NAR    3 CAU  SBB  H11
CONECT      SBB    4 NAR  OAD  OAE  CAQ
CONECT      OAD    1 SBB
CONECT      OAE    1 SBB
CONECT      CAQ    4 SBB  CAV  H12  H13
CONECT      CAV    3 CAQ  CAJ  CAK
CONECT      CAJ    3 CAV  CAH  H14
CONECT      CAH    3 CAJ  CAG  H15
CONECT      CAG    3 CAH  CAI  H16
CONECT      CAI    3 CAG  CAK  H17
CONECT      CAK    3 CAV  CAI  H18
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 NAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAG
CONECT      H17    1 CAI
CONECT      H18    1 CAK
END   
HET    2DU             46
HETNAM     2DU {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}
HETNAM   2 2DU acetic acid
FORMUL      2DU    C19 H18 N2 O6 S1

RESIDUE   2DV     49
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBC  CBA
CONECT      CBC    3 N    CAO  CBB
CONECT      CAO    3 CBC  CAN  H4
CONECT      CAN    3 CAO  CAY  H5
CONECT      CAY    3 CAN  OAU  CAP
CONECT      OAU    2 CAY  CAA
CONECT      CAA    4 OAU  H6   H7   H8
CONECT      CAP    3 CAY  CBB  H9
CONECT      CBB    3 CBC  CAP  CAQ
CONECT      CAQ    3 CBB  CBA  H10
CONECT      CBA    3 N    CAQ  CAW
CONECT      CAW    3 CBA  OAC  NAT
CONECT      OAC    1 CAW
CONECT      NAT    3 CAW  SBF  H11
CONECT      SBF    4 NAT  OAD  OAE  CAS
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      CAS    4 SBF  CAX  H12  H13
CONECT      CAX    3 CAS  CAJ  CAK
CONECT      CAJ    3 CAX  CAL  H14
CONECT      CAL    3 CAJ  CAZ  H15
CONECT      CAZ    3 CAL  CBE  CAM
CONECT      CBE    4 CAZ  FAH  FAI  FAG
CONECT      FAH    1 CBE
CONECT      FAI    1 CBE
CONECT      FAG    1 CBE
CONECT      CAM    3 CAZ  CAK  H16
CONECT      CAK    3 CAX  CAM  H17
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 NAT
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAK
END   
HET    2DV             49
HETNAM     2DV [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carb
HETNAM   2 2DV amoyl)-1H-indol-1-yl]acetic acid
FORMUL      2DV    C20 H17 F3 N2 O6 S1

RESIDUE   2DW     49
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBC  CAY
CONECT      CBC    3 N    CAN  CBB
CONECT      CAN    3 CBC  CAI  H4
CONECT      CAI    3 CAN  CAW  H5
CONECT      CAW    3 CAI  OAT  CAO
CONECT      OAT    2 CAW  CAA
CONECT      CAA    4 OAT  H6   H7   H8
CONECT      CAO    3 CAW  CBB  H9
CONECT      CBB    3 CBC  CAO  CAQ
CONECT      CAQ    3 CBB  CAY  H10
CONECT      CAY    3 N    CAQ  CAV
CONECT      CAV    3 CAY  OAC  NAS
CONECT      OAC    1 CAV
CONECT      NAS    3 CAV  SBE  H11
CONECT      SBE    4 NAS  OAD  OAE  CAX
CONECT      OAD    1 SBE
CONECT      OAE    1 SBE
CONECT      CAX    3 SBE  CAP  CAJ
CONECT      CAP    3 CAX  CBA  H12
CONECT      CBA    3 CAP  CAL  CAZ
CONECT      CAL    3 CBA  CAH  H13
CONECT      CAH    3 CAL  CAG  H14
CONECT      CAG    3 CAH  CAK  H15
CONECT      CAK    3 CAG  CAZ  H16
CONECT      CAZ    3 CBA  CAK  CAM
CONECT      CAM    3 CAZ  CAJ  H17
CONECT      CAJ    3 CAX  CAM  H18
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAN
CONECT      H5     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAO
CONECT      H10    1 CAQ
CONECT      H11    1 NAS
CONECT      H12    1 CAP
CONECT      H13    1 CAL
CONECT      H14    1 CAH
CONECT      H15    1 CAG
CONECT      H16    1 CAK
CONECT      H17    1 CAM
CONECT      H18    1 CAJ
END   
HET    2DW             49
HETNAM     2DW {5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-in
HETNAM   2 2DW dol-1-yl}acetic acid
FORMUL      2DW    C22 H18 N2 O6 S1

RESIDUE   2DX     84
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   N5   C7   H6
CONECT      N5     3 C3   C6   H7
CONECT      C6     4 N5   H9   H10  H11
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H12
CONECT      C10    4 N9   C12  C18  H13
CONECT      C12    4 C10  C13  C17  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C12  C16  H23  H24
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C29
CONECT      C21    4 N20  C22  H25  H26
CONECT      C22    4 C21  C24  N27  H27
CONECT      C24    4 C22  C25  H28  H29
CONECT      C25    4 C24  C26  H30  H31
CONECT      C26    4 C25  N27  H32  H33
CONECT      N27    3 C22  C26  C28
CONECT      C28    4 N27  C29  H35  H36
CONECT      C29    4 N20  C28  C31  H37
CONECT      C31    3 C29  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H38
CONECT      C34    4 N33  C35  C43  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  O37  H42  H43
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C39  C43
CONECT      C39    3 C38  C40  H44
CONECT      C40    3 C39  C41  H45
CONECT      C41    3 C40  C42  H46
CONECT      C42    3 C41  C43  H47
CONECT      C43    3 C34  C38  C42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N9
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 N33
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C39
CONECT      H45    1 C40
CONECT      H46    1 C41
CONECT      H47    1 C42
END   
HET    2DX             84
HETNAM     2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)b
HETNAM   2 2DX utanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-
HETNAM   3 2DX yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
FORMUL      2DX    C30 H45 N5 O4

RESIDUE   2DY     88
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   N5   C7   H6
CONECT      N5     3 C3   C6   H7
CONECT      C6     4 N5   H9   H10  H11
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H12
CONECT      C10    4 N9   C12  C18  H13
CONECT      C12    4 C10  C13  C17  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C12  C16  H23  H24
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C33
CONECT      C21    4 N20  C22  H25  H26
CONECT      C22    4 C21  C24  N31  H27
CONECT      C24    4 C22  C25  H28  H29
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C27  C29  H32
CONECT      C29    3 C28  C30  H33
CONECT      C30    3 C25  C29  N31
CONECT      N31    3 C22  C30  C32
CONECT      C32    4 N31  C33  H34  H35
CONECT      C33    4 N20  C32  C35  H36
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  H37
CONECT      C38    4 N37  C40  C48  H38
CONECT      C40    4 C38  C41  H39  H40
CONECT      C41    4 C40  O42  H41  H42
CONECT      O42    2 C41  C43
CONECT      C43    3 O42  C44  C48
CONECT      C44    3 C43  C45  H43
CONECT      C45    3 C44  C46  H44
CONECT      C46    3 C45  C47  H45
CONECT      C47    3 C46  C48  H46
CONECT      C48    3 C38  C43  C47
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N9
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 N37
CONECT      H38    1 C38
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C44
CONECT      H44    1 C45
CONECT      H45    1 C46
CONECT      H46    1 C47
END   
HET    2DY             88
HETNAM     2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)
HETNAM   2 2DY butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4
HETNAM   3 2DY -yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-ca
HETNAM   4 2DY rboxamide
FORMUL      2DY    C34 H45 N5 O4

RESIDUE   2DZ     48
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    H2   H3
CONECT      N      3 CA   CBD  CAZ
CONECT      CBD    3 N    CAO  CBC
CONECT      CAO    3 CBD  CAM  H4
CONECT      CAM    3 CAO  CAX  H5
CONECT      CAX    3 CAM  OAU  CAQ
CONECT      OAU    2 CAX  CAA
CONECT      CAA    4 OAU  H6   H7   H8
CONECT      CAQ    3 CAX  CBC  H9
CONECT      CBC    3 CBD  CAQ  CAR
CONECT      CAR    3 CBC  CAZ  H10
CONECT      CAZ    3 N    CAR  CAW
CONECT      CAW    3 CAZ  OAC  NAT
CONECT      OAC    1 CAW
CONECT      NAT    3 CAW  SBH  H11
CONECT      SBH    4 NAT  OAE  OAF  CBB
CONECT      OAE    1 SBH
CONECT      OAF    1 SBH
CONECT      CBB    3 SBH  CAN  CBA
CONECT      CAN    3 CBB  CAL  H12
CONECT      CAL    3 CAN  CAY  H13
CONECT      CAY    3 CAL  CBG  CAP
CONECT      CBG    4 CAY  FAJ  FAK  FAI
CONECT      FAJ    1 CBG
CONECT      FAK    1 CBG
CONECT      FAI    1 CBG
CONECT      CAP    3 CAY  CBA  H14
CONECT      CBA    3 CBB  CAP  NBF
CONECT      NBF    3 CBA  OAH  OAD
CONECT      OAH    1 NBF
CONECT      OAD    1 NBF
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAO
CONECT      H5     1 CAM
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAQ
CONECT      H10    1 CAR
CONECT      H11    1 NAT
CONECT      H12    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAP
END   
HET    2DZ             48
HETNAM     2DZ [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfo
HETNAM   2 2DZ nyl}carbamoyl)-1H-indol-1-yl]acetic acid
FORMUL      2DZ    C19 H14 F3 N3 O8 S1

RESIDUE   2E1     45
CONECT      C19    4 C20  N24 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      C17    4 C16  N21 H171 H172
CONECT      C16    4 C17  N24 H161 H162
CONECT      N21    3 C20  C17  C3
CONECT      C3     3 N21  C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      N24    3 C19  C16  H24
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  HA
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 N24
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      HA     1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    2E1             45
HETNAM     2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-
HETNAM   2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      2E1    C16 H20 Cl1 N5 O3

RESIDUE   2E2     50
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CAR  C6
CONECT      CAR    4 C5   H2   H3   H4
CONECT      C6     3 C5   N1   H5
CONECT      N1     3 C2   C6   CAJ
CONECT      CAJ    4 N1   OAF  CAI  H6
CONECT      OAF    2 CAJ  CAE
CONECT      CAI    4 CAJ  CAG  H7   H8
CONECT      CAG    4 CAI  OAH  CAE  H9
CONECT      OAH    2 CAG  CAB
CONECT      CAE    4 OAF  CAG  CAC  H10
CONECT      CAC    4 CAE  OAD  H11  H12
CONECT      OAD    2 CAC  CAB
CONECT      CAB    4 OAH  OAD  PAA  CAU
CONECT      PAA    4 CAB  OBB  OBA  OBC
CONECT      OBB    2 PAA  H13
CONECT      OBA    1 PAA
CONECT      OBC    2 PAA  H14
CONECT      CAU    3 CAB  CAV  CAZ
CONECT      CAV    3 CAU  CAW  H15
CONECT      CAW    3 CAV  CAX  H16
CONECT      CAX    3 CAW  CCA  CAY
CONECT      CCA    3 CAX  OCB  OCA
CONECT      OCB    2 CCA  H17
CONECT      OCA    1 CCA
CONECT      CAY    3 CAX  CAZ  H18
CONECT      CAZ    3 CAU  CAY  H19
CONECT      H1     1 N3
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 C6
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAC
CONECT      H12    1 CAC
xxCONECT      H13    1 OBB
xxCONECT      H14    1 OBC
CONECT      H15    1 CAV
CONECT      H16    1 CAW
CONECT      H17    1 OCB
CONECT      H18    1 CAY
CONECT      H19    1 CAZ
END   
HET    2E2             50
HETNAM     2E2 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-de
HETNAM   2 2E2 oxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4
HETNAM   3 2E2 (1H,3H)-dione
FORMUL      2E2    C18 H19 N2 O10 P1

RESIDUE   2E3     55
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      CAS    3 CAA  CAN  CAV
CONECT      CAN    3 CAS  CAX  HAN
CONECT      CAX    3 CAN  CAZ  CAY
CONECT      CAZ    4 CAX  CAB  CAC  CAP
CONECT      CAB    4 CAZ  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAP    4 CAZ  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CBA  HAQ HAQA
CONECT      CBA    4 CAQ  CAD  CAE  CAY
CONECT      CAD    4 CBA  HAD HADA HADB
CONECT      CAE    4 CBA  HAE HAEA HAEB
CONECT      CAY    3 CAX  CBA  CAO
CONECT      CAO    3 CAY  CAV  HAO
CONECT      CAV    3 CAS  CAO  CAW
CONECT      CAW    3 CAV  CAM  CAU
CONECT      CAM    3 CAW  CAT  HAM
CONECT      CAU    3 CAW  OAH  CAL
CONECT      OAH    2 CAU HOAH
CONECT      CAL    3 CAU  CAK  HAL
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAT  CAI  HAJ
CONECT      CAI    3 CAJ  CAR  HAI
CONECT      CAR    3 CAI  OAG  OAF
CONECT      OAG    2 CAR HOAG
CONECT      OAF    1 CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAN    1 CAN
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT     HOAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HOAG    1 OAG
END   
HET    2E3             55
HETNAM     2E3 (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetr
HETNAM   2 2E3 ahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
FORMUL      2E3    C24 H28 O3

RESIDUE   2E4     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      O14    2 P13  H3
CONECT      P13    4 O14  O15  O16  O12
CONECT      O15    1 P13
CONECT      O16    2 P13  H4
CONECT      O12    2 P13  P9
CONECT      P9     4 O12  O10  O11  O8
CONECT      O10    1 P9
CONECT      O11    2 P9   H5
CONECT      O8     2 P9   C7
CONECT      C7     4 O8   C5   H6   H7
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C1   C5   H8
CONECT      C4     3 C5   N3   H9
CONECT      N3     2 C2   C4
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT      H3     1 O14
xxCONECT      H4     1 O16
xxCONECT      H5     1 O11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C4
END   
HET    2E4             25
HETNAM     2E4 pyridin-3-ylmethyl trihydrogen diphosphate
FORMUL      2E4    C6 H9 N1 O7 P2

RESIDUE   2E5     25
CONECT      C1     3 C6   N2   H1
CONECT      C3     3 C4   N2   H2
CONECT      O14    1 P13
CONECT      P13    4 O14  O15  O16  O12
CONECT      O15    2 P13  H3
CONECT      O16    2 P13  H4
CONECT      O12    2 P13  P9
CONECT      P9     4 O12  O10  O11  O8
CONECT      O10    2 P9   H5
CONECT      O11    1 P9
CONECT      O8     2 P9   C7
CONECT      C7     4 O8   C5   H6   H7
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C1   C5   H8
CONECT      C4     3 C3   C5   H9
CONECT      N2     2 C1   C3
CONECT      H1     1 C1
CONECT      H2     1 C3
xxCONECT      H3     1 O15
xxCONECT      H4     1 O16
xxCONECT      H5     1 O10
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C4
END   
HET    2E5             25
HETNAM     2E5 pyridin-4-ylmethyl trihydrogen diphosphate
FORMUL      2E5    C6 H9 N1 O7 P2

RESIDUE   2E6     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      O14    2 P13  H4
CONECT      P13    4 O14  O15  O16  O12
CONECT      O15    1 P13
CONECT      O16    2 P13  H5
CONECT      O12    2 P13  P9
CONECT      P9     4 O12  O10  O11  O8
CONECT      O10    2 P9   H6
CONECT      O11    1 P9
CONECT      O8     2 P9   C7
CONECT      C7     4 O8   C5   H7   H8
CONECT      C5     3 C7   C6   N4
CONECT      C6     3 C1   C5   H9
CONECT      N4     2 C3   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
xxCONECT      H4     1 O14
xxCONECT      H5     1 O16
xxCONECT      H6     1 O10
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C6
END   
HET    2E6             25
HETNAM     2E6 pyridin-2-ylmethyl trihydrogen diphosphate
FORMUL      2E6    C6 H9 N1 O7 P2

RESIDUE   2E7     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   CL
CONECT      O10    2 P9   H2
CONECT      P9     4 O10  O11  O12  O8
CONECT      O11    1 P9
CONECT      O12    2 P9   P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H3
CONECT      O15    2 P13  H4
CONECT      O16    1 P13
CONECT      O8     2 P9   C7
CONECT      C7     4 O8   C5   H5   H6
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   N3   H7
CONECT      N3     2 C2   C4
CONECT      C6     3 C1   C5   H8
CONECT      CL     1 C2
CONECT      H1     1 C1
xxCONECT      H2     1 O10
xxCONECT      H3     1 O14
xxCONECT      H4     1 O15
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C4
CONECT      H8     1 C6
END   
HET    2E7             25
HETNAM     2E7 (6-chloropyridin-3-yl)methyl trihydrogen diphosphate
FORMUL      2E7    C6 H8 Cl1 N1 O7 P2

RESIDUE   2E8     59
CONECT      CAL    4 CAN  CBC  H1   H2
CONECT      CAN    4 CAL  NBD  H3   H4
CONECT      NBD    3 CAN  CAB  CAO
CONECT      CAB    4 NBD  H6   H7   H8
CONECT      CAO    4 NBD  CAM  H9   H10
CONECT      CAM    4 CAO  CBC  H11  H12
CONECT      CBC    4 CAL  CAM  CAP  H13
CONECT      CAP    4 CBC  NBE  H14  H15
CONECT      NBE    3 CAP  NAS  C4
CONECT      NAS    2 NBE  CAX
CONECT      C4     3 NBE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H17  H18
CONECT      C5     3 C4   C6   CAX
CONECT      CAX    3 NAS  C5   CAV
CONECT      CAV    3 CAX  CAJ  CAE
CONECT      CAJ    3 CAV  CAZ  H19
CONECT      CAE    3 CAV  CAG  H20
CONECT      CAG    3 CAE  CAY  H21
CONECT      CAY    3 CAG  CAI  CAZ
CONECT      CAI    3 CAY  CAU  H22
CONECT      CAZ    3 CAJ  CAY  CAF
CONECT      CAF    3 CAZ  CAD  H23
CONECT      CAD    3 CAF  CAU  H24
CONECT      CAU    3 CAI  CAD  OAT
CONECT      OAT    2 CAU  CAK
CONECT      CAK    4 OAT  CAA  H25  H26
CONECT      CAA    4 CAK  H27  H28  H29
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CBC
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 C2
CONECT      H17    1 NAC
CONECT      H18    1 NAC
CONECT      H19    1 CAJ
CONECT      H20    1 CAE
CONECT      H21    1 CAG
CONECT      H22    1 CAI
CONECT      H23    1 CAF
CONECT      H24    1 CAD
CONECT      H25    1 CAK
CONECT      H26    1 CAK
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    2E8             59
HETNAM     2E8 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)
HETNAM   2 2E8 methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      2E8    C24 H28 N6 O1

RESIDUE   2E9     47
CONECT      O1     1 C13
CONECT      C13    3 O1   N2   N1
CONECT      N2     3 C13  C14  H1
CONECT      C14    3 N2   C17  C15
CONECT      C17    3 C14  C16  H2
CONECT      C16    3 C17  S    H3
CONECT      S      2 C16  C15
CONECT      C15    3 C14  S    H4
CONECT      N1     3 C13  C12  H5
CONECT      C12    4 N1   C11  H6   H7
CONECT      C11    4 C12  C10  H8   H9
CONECT      C10    4 C11  N    H10  H11
CONECT      N      3 C10  C9   H12
CONECT      C9     4 N    C5   H14  H15
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   O    C3
CONECT      O      2 C4   H16
CONECT      C6     3 C5   C7   H17
CONECT      C7     3 C6   CL   C8
CONECT      CL     1 C7
CONECT      C8     3 C7   C3   H18
CONECT      C3     3 C4   C8   C2
CONECT      C2     4 C3   C1   H19  H20
CONECT      C1     3 C2   C    H21
CONECT      C      3 C1   H22  H23
CONECT      H1     1 N2
CONECT      H2     1 C17
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 N1
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O
CONECT      H17    1 C6
CONECT      H18    1 C8
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    2E9             47
HETNAM     2E9 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amin
HETNAM   2 2E9 o}propyl)-3-thiophen-3-ylurea
FORMUL      2E9    C18 H22 Cl1 N3 O2 S1

RESIDUE   2EA     52
CONECT      C1     3 C2   C6   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   N1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 C4   N1   H9
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     2 C12  C16
CONECT      C16    3 N2   C17  H16
CONECT      C17    4 C13  C16  C25  H17
CONECT      C18    3 N3   C22  H18
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  O1
CONECT      O1     2 C22  C24
CONECT      C24    4 O1   C23 H241 H242
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    2EA             52
HETNAM     2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3
HETNAM   2 2EA -YL)OXY]METHYL}ETHYLAMINE
FORMUL      2EA    C25 H22 N4 O1

RESIDUE   2EB     40
CONECT      I      1 C14
CONECT      C14    3 I    C    C13
CONECT      C      3 C14  O    C1
CONECT      O      2 C    H1
CONECT      C13    3 C14  C12  H2
CONECT      C12    3 C13  CL   C11
CONECT      CL     1 C12
CONECT      C11    3 C12  C1   H3
CONECT      C1     3 C    C11  C2
CONECT      C2     4 C1   N    H4   H5
CONECT      N      3 C2   C3   H6
CONECT      C3     4 N    C4   H8   H9
CONECT      C4     4 C3   C5   H10  H11
CONECT      C5     4 C4   N1   H12  H13
CONECT      N1     3 C5   C6   H14
CONECT      C6     3 N1   O1   N2
CONECT      O1     1 C6
CONECT      N2     3 C6   C7   H15
CONECT      C7     3 N2   C10  C8
CONECT      C10    3 C7   C9   H16
CONECT      C9     3 C10  S    H17
CONECT      S      2 C9   C8
CONECT      C8     3 C7   S    H18
CONECT      H1     1 O
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 N1
CONECT      H15    1 N2
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C8
END   
HET    2EB             40
HETNAM     2EB 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-
HETNAM   2 2EB thiophen-3-ylurea
FORMUL      2EB    C15 H17 Cl1 I1 N3 O2 S1

RESIDUE   2EC     21
CONECT      N6     3 C6  H61N H62N
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C8   C9M
CONECT      C8     3 N7   N9   H8
CONECT      C9M    4 N9   C50 H9M1 H9M2
CONECT      N3     2 C4   C2
CONECT      C50    4 C9M H501 H502 H503
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H8     1 C8
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H2     1 C2
END   
HET    2EC             21
HETNAM     2EC 9-ETHYL-9H-PURIN-6-YLAMINE
FORMUL      2EC    C7 H9 N5

RESIDUE   2ED     63
CONECT      O2     1 C18
CONECT      O3     2 C    HO3
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   N    C    H1
CONECT      C2     4 O1   C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  C10
CONECT      C18    3 O2   C19  N
CONECT      C19    4 C18  H19 H19A H19B
CONECT      N      3 C1   C18  HN
CONECT      C      4 O3   C1   H    HA
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      HN     1 N
CONECT      H      1 C
CONECT      HA     1 C
CONECT      C10    4 C6   C11  H17  H18
CONECT      C11    4 C10  C12 H191  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16 C181  H31  H32
CONECT     C181    4 C17 C191  H33  H34
CONECT     C191    4C181  C20  H35  H36
CONECT      C20    4C191  H37  H38  H39
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT     H191    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1C181
CONECT      H34    1C181
CONECT      H35    1C191
CONECT      H36    1C191
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
END   
HET    2ED             63
HETSYN     2ED C2-ceramide
HETNAM     2ED N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-
HETNAM   2 2ED 1-yl]acetamide
FORMUL      2ED    C20 H39 N1 O3

RESIDUE   2EE     60
CONECT      CL     1 C5
CONECT      C5     3 CL   C4   C6
CONECT      C4     3 C5   C3   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   O    C3
CONECT      O      2 C8   C9
CONECT      C9     4 O    C10  H3   H4
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C3     3 C4   C8   C2
CONECT      C2     4 C3   C1   H10  H11
CONECT      C1     3 C2   C    H12
CONECT      C      3 C1   H13  H14
CONECT      C16    4 C7   N    H15  H16
CONECT      N      3 C16  C17  H17
CONECT      C17    4 N    C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  N1   H23  H24
CONECT      N1     3 C19  C20  H25
CONECT      C20    3 N1   O1   N2
CONECT      O1     1 C20
CONECT      N2     3 C20  C21  H26
CONECT      C21    3 N2   C24  C22
CONECT      C24    3 C21  C23  H27
CONECT      C23    3 C24  S    H28
CONECT      S      2 C23  C22
CONECT      C22    3 C21  S    H29
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 N1
CONECT      H26    1 N2
CONECT      H27    1 C24
CONECT      H28    1 C23
CONECT      H29    1 C22
END   
HET    2EE             60
HETNAM     2EE 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]
HETNAM   2 2EE amino}propyl)-3-thiophen-3-ylurea
FORMUL      2EE    C25 H28 Cl1 N3 O2 S1

RESIDUE   2EF     46
CONECT      I      1 C16
CONECT      C16    3 I    C2   C15
CONECT      C2     3 C16  O    C3
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H1   H2
CONECT      C      4 C1   H3   H4   H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C15  CL   C13
CONECT      CL     1 C14
CONECT      C13    3 C14  C3   H7
CONECT      C3     3 C2   C13  C4
CONECT      C4     4 C3   N    H8   H9
CONECT      N      3 C4   C5   H10
CONECT      C5     4 N    C6   H12  H13
CONECT      C6     4 C5   C7   H14  H15
CONECT      C7     4 C6   N1   H16  H17
CONECT      N1     3 C7   C8   H18
CONECT      C8     3 N1   O1   N2
CONECT      O1     1 C8
CONECT      N2     3 C8   C9   H19
CONECT      C9     3 N2   C12  C10
CONECT      C12    3 C9   C11  H20
CONECT      C11    3 C12  S    H21
CONECT      S      2 C11  C10
CONECT      C10    3 C9   S    H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C15
CONECT      H7     1 C13
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 N1
CONECT      H19    1 N2
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C10
END   
HET    2EF             46
HETNAM     2EF 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-t
HETNAM   2 2EF hiophen-3-ylurea
FORMUL      2EF    C17 H21 Cl1 I1 N3 O2 S1

RESIDUE   2EG     43
CONECT      OP3    1 P
CONECT      OP1    2 P    HO3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP2    2 P    HO2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N3   N1   N2
CONECT      N2     3 C2   C21  H21
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HO1    1 O3'
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP1
END   
HET    2EG             43
HETNAM     2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE
FORMUL      2EG    C12 H18 N5 O7 P1

RESIDUE   2EH     27
CONECT      C7     4 C7A  O7C  H7   H7A
CONECT      C8     4 C9   C7A  H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C12    4 CBA  CCA  H12 H12A
CONECT      C7A    4 C7   C8   CBA H7AA
CONECT      O7C    2 C7  HO7C
CONECT      CBA    4 C12  C7A  HBA HBAA
CONECT      CCA    4 C12  CCB  HCA HCAA
CONECT      CCB    4 CCA  HCB HCBA HCBB
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H7AA    1 C7A
CONECT     HO7C    1 O7C
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT     HCBB    1 CCB
END   
HET    2EH             27
HETNAM     2EH (2S)-2-ethylhexan-1-ol
FORMUL      2EH    C8 H18 O1

RESIDUE   2EJ     41
CONECT      O      1 C
CONECT      C      3 O    N2   N
CONECT      N2     3 C    C13  H1
CONECT      C13    3 N2   C16  C14
CONECT      C16    3 C13  C15  H2
CONECT      C15    3 C16  S    H3
CONECT      S      2 C15  C14
CONECT      C14    3 C13  S    H4
CONECT      N      3 C    C1   H5
CONECT      C1     4 N    C2   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   N1   H10  H11
CONECT      N1     3 C3   C4   H12
CONECT      C4     4 N1   C5   H14  H15
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H16
CONECT      C9     3 C10  C11  C8
CONECT      C11    2 C9   C12
CONECT      C12    2 C11  H17
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C8   C6   H19
CONECT      C6     3 C5   C7   H20
CONECT      H1     1 N2
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 N1
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C8
CONECT      H19    1 C7
CONECT      H20    1 C6
END   
HET    2EJ             41
HETNAM     2EJ 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylure
HETNAM   2 2EJ a
FORMUL      2EJ    C17 H19 N3 O1 S1

RESIDUE   2EK     36
CONECT      O      1 C8
CONECT      C8     3 O    N2   N1
CONECT      N2     3 C8   C9   H1
CONECT      C9     3 N2   C12  C10
CONECT      C12    3 C9   C11  H2
CONECT      C11    3 C12  S1   H3
CONECT      S1     2 C11  C10
CONECT      C10    3 C9   S1   H4
CONECT      N1     3 C8   C7   H5
CONECT      C7     4 N1   C6   H6   H7
CONECT      C6     4 C7   C5   H8   H9
CONECT      C5     4 C6   N    H10  H11
CONECT      N      3 C5   C4   H12
CONECT      C4     4 N    C2   H14  H15
CONECT      C2     3 C4   C1   C3
CONECT      C1     3 C2   C    H16
CONECT      C3     3 C2   CL1  S
CONECT      CL1    1 C3
CONECT      S      2 C3   C
CONECT      C      3 C1   S    CL
CONECT      CL     1 C
CONECT      H1     1 N2
CONECT      H2     1 C12
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 N
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C1
END   
HET    2EK             36
HETNAM     2EK 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-
HETNAM   2 2EK 3-thiophen-3-ylurea
FORMUL      2EK    C13 H15 Cl2 N3 O1 S2

RESIDUE   2EL     50
CONECT      OAY    2 CAX  H1
CONECT      CAX    4 OAY  CAW  H2   H3
CONECT      CAW    4 CAX  OAV  H4   H5
CONECT      OAV    2 CAW  CAU
CONECT      CAU    4 OAV  CAI  H6   H7
CONECT      CAI    4 CAU  SAH  H8   H9
CONECT      SAH    2 CAI  CAG
CONECT      CAG    4 SAH  CAF  H10  H11
CONECT      CAF    4 CAG  CAE  CAB  H12
CONECT      CAE    4 CAF  NAD  H13  H14
CONECT      CAB    4 CAF  OAA  CAC  H15
CONECT      OAA    2 CAB  H16
CONECT      CAC    4 CAB  NAD  H17  H18
CONECT      NAD    3 CAE  CAC  CAJ
CONECT      CAJ    4 NAD  CAK  H20  H21
CONECT      CAK    3 CAJ  CAN  C6
CONECT      CAN    3 CAK  NAO  H22
CONECT      NAO    3 CAN  C5   H23
CONECT      C5     3 NAO  C6   C4
CONECT      C6     3 CAK  C5   N1
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H24
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAR
CONECT      NAR    3 C4   H25  H26
CONECT      H1     1 OAY
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAF
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAB
CONECT      H16    1 OAA
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAN
CONECT      H23    1 NAO
CONECT      H24    1 C2
CONECT      H25    1 NAR
CONECT      H26    1 NAR
END   
HET    2EL             50
HETSYN     2EL DIETGLYCOL-THIO-DADME-IMMUCILLIN-A
HETNAM     2EL (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 2EL hyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrr
HETNAM   3 2EL olidin-3- ol
FORMUL      2EL    C16 H25 N5 O3 S1

RESIDUE   2EM     45
CONECT      O      1 C7
CONECT      C7     3 O    N2   N1
CONECT      N2     3 C7   C8   H1
CONECT      C8     3 N2   C11  C9
CONECT      C11    3 C8   C10  H2
CONECT      C10    3 C11  S    H3
CONECT      S      2 C10  C9
CONECT      C9     3 C8   S    H4
CONECT      N1     3 C7   C6   H5
CONECT      C6     4 N1   C5   H6   H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      C4     4 C5   N    H10  H11
CONECT      N      3 C4   C3   H12
CONECT      C3     4 N    C2   H14  H15
CONECT      C2     3 C3   C12  C1
CONECT      C12    3 C2   C17  C13
CONECT      C17    3 C12  C16  H16
CONECT      C16    3 C17  C15  H17
CONECT      C15    3 C16  C14  H18
CONECT      C14    3 C15  C13  H19
CONECT      C13    3 C12  C14  S1
CONECT      S1     2 C13  C1
CONECT      C1     3 C2   S1   C
CONECT      C      4 C1   H20  H21  H22
CONECT      H1     1 N2
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 N1
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 N
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    2EM             45
HETNAM     2EM 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}prop
HETNAM   2 2EM yl)-3-thiophen-3-ylurea
FORMUL      2EM    C18 H21 N3 O1 S2

RESIDUE   2EN     54
CONECT      CL     1 C15
CONECT      C15    3 CL   C16  C14
CONECT      C16    3 C15  C17  H1
CONECT      C17    3 C16  C18  C3
CONECT      C18    4 C17  C19  H2   H3
CONECT      C19    3 C18  C20  H4
CONECT      C20    3 C19  H5   H6
CONECT      C3     3 C17  O    C4
CONECT      O      2 C3   C2
CONECT      C2     4 O    C1   H7   H8
CONECT      C1     3 C2   C    H9
CONECT      C      3 C1   H10  H11
CONECT      C14    3 C15  C4   H12
CONECT      C4     3 C3   C14  C5
CONECT      C5     4 C4   N    H13  H14
CONECT      N      3 C5   C6   H15
CONECT      C6     4 N    C7   H17  H18
CONECT      C7     4 C6   C8   H19  H20
CONECT      C8     4 C7   N1   H21  H22
CONECT      N1     3 C8   C9   H23
CONECT      C9     3 N1   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  H24
CONECT      C10    3 N2   C13  C11
CONECT      C13    3 C10  C12  H25
CONECT      C12    3 C13  S    H26
CONECT      S      2 C12  C11
CONECT      C11    3 C10  S    H27
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C14
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 N
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 N1
CONECT      H24    1 N2
CONECT      H25    1 C13
CONECT      H26    1 C12
CONECT      H27    1 C11
END   
HET    2EN             54
HETNAM     2EN 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy
HETNAM   2 2EN )benzyl]amino}propyl)-3-thiophen-3-ylurea
FORMUL      2EN    C21 H26 Cl1 N3 O2 S1

RESIDUE   2EO     50
CONECT      O1     1 C1
CONECT      C1     3 O1   C5   N1
CONECT      C5     4 C1   C6   H1   H2
CONECT      C6     3 C5   N11  C7
CONECT      N11    2 C6   N10
CONECT      N10    3 N11  C17  C9
CONECT      C17    4 N10  H3   H4   H5
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C15  C9
CONECT      C15    3 C8   C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C7   C13  H9
CONECT      C9     3 N10  C8   O16
CONECT      O16    1 C9
CONECT      N1     3 C1   C18  H10
CONECT      C18    3 N1   C19  C23
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C18  C22  H13
CONECT      O24    2 C20  C25
CONECT      C25    3 O24  C26  C27
CONECT      C26    3 C21  C25  C30
CONECT      C27    4 C25  C28  H14  H15
CONECT      C28    4 C27  C29  H16  H17
CONECT      C29    4 C28  C30  H18  H19
CONECT      C30    4 C26  C29  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 N1
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
END   
HET    2EO             50
HETNAM     2EO 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,
HETNAM   2 2EO 9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
FORMUL      2EO    C23 H21 N3 O3

RESIDUE   2EP     23
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   C1'  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    2EP             23
HETNAM     2EP 2-ETHYLPIPERIDINE
FORMUL      2EP    C7 H15 N1

RESIDUE   2EQ     56
CONECT      C20    4 C21  N4  H201 H202
CONECT      C21    4 C20  O4  H211 H212
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   C23 H221 H222
CONECT      C23    4 C22  N4  H231 H232
CONECT      N4     3 C20  C23  C19
CONECT      C19    4 N4   C16 H191 H192
CONECT      C16    3 C19  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C9
CONECT      C9     3 C13  C8   C7
CONECT      C8     3 C9   C10  N2
CONECT      C10    3 C8   O3   N3
CONECT      O3     1 C10
CONECT      N3     3 C10  C11  H3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N2     2 C8   O5
CONECT      O5     2 N2   C7
CONECT      C7     3 C9   O5   C5
CONECT      C5     3 C7   C6   C1
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   CL1  C3
CONECT      CL1    1 C4
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   H2
CONECT      C2     3 C3   C1   HA
CONECT      C1     3 C5   C2   O1
CONECT      O1     2 C1   H1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H1     1 O1
END   
HET    2EQ             56
HETNAM     2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholi
HETNAM   2 2EQ n-4-ylmethyl)phenyl]isoxazole-3-carboxamide
FORMUL      2EQ    C23 H24 Cl1 N3 O5

RESIDUE   2ER     62
CONECT      N1     3 C2   C5   C1'
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C1B
CONECT      C9     3 C4   N9   O9
CONECT      N9     3 C9   HN9 HN9A
CONECT      O9     1 C9
CONECT      O'1    1 P7'
CONECT      O'L    1 P7B
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C1B    4 N8  C2''  H1B H1BA
CONECT     C2''    3 C1B  O2B C3''
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2B    1C2''
CONECT     C3''    4C2''  O3B  C4B H3''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3B    2C3'' HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4B    4C3''  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4B
CONECT      C5'    4 C4'  O6'  H5' H5'A
CONECT      C5B    4 C4B  O6B  H5B H5BA
CONECT      O6'    2 C5'  P7'
CONECT      O6B    2 C5B  P7B
CONECT      P7'    4 O'1  O6'  O8'  O9'
CONECT      P7B    4 O'L  O6B  O8B  O9B
CONECT      O8'    2 P7' HO8'
CONECT      O8B    2 P7B HO8B
CONECT      O9'    2 P7' HO9'
CONECT      O9B    2 P7B HO9B
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H3''    1C3''
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT     HO4B    1 O4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
xxCONECT     HO8'    1 O8'
xxCONECT     HO8B    1 O8B
xxCONECT     HO9'    1 O9'
xxCONECT     HO9B    1 O9B
END   
HET    2ER             62
HETNAM     2ER [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-
HETNAM   2 2ER DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO
HETNAM   3 2ER ]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDR
HETNAM   4 2ER OGEN PHOSPHATE
FORMUL      2ER    C15 H25 N5 O15 P2

RESIDUE   2ET     44
CONECT      C10    4 N09  C11  H1   H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C11  C16  O18
CONECT      C21    3 C22  C19  H4
CONECT      C22    3 C21  C16  C23
CONECT      O01    2 C02  H5
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  N09  H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  C07  C08  H9
CONECT      C07    4 C06  H10  H11  H12
CONECT      C08    4 C06  H13  H14  H15
CONECT      N09    3 C10  C04  H16
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12  H18
CONECT      C14    3 C15  C12  H19
CONECT      C16    3 C15  C17  C22
CONECT      O18    2 C17  C19
CONECT      C19    3 C21  O18  O20
CONECT      O20    1 C19
CONECT      C23    4 C22  H20  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 O01
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 N09
CONECT      H18    1 O13
CONECT      H19    1 C14
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
END   
HET    2ET             44
HETNAM     2ET N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-
HETNAM   2 2ET leucine
FORMUL      2ET    C17 H21 N1 O5

RESIDUE   2EU     46
CONECT      N1     3 C5   C6   S1
CONECT      C4     4 C1   F5   F6   F4
CONECT      C5     4 N1   C10  H1   H2
CONECT      C6     4 N1   C11  H3   H4
CONECT      C7     3 C15  C14  C1
CONECT      C8     3 C17  N2   C16
CONECT      C10    4 C5   N2   H5   H6
CONECT      C13    3 C9   C12  H7
CONECT      C15    3 C7   C17  H8
CONECT      C17    3 C8   C15  H9
CONECT      C9     3 C13  C2   H10
CONECT      C12    3 C13  S2   H11
CONECT      S2     2 C12  C2
CONECT      C2     3 C9   S2   S1
CONECT      S1     4 N1   C2   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C11    4 C6   N2   H12  H13
CONECT      N2     3 C8   C10  C11
CONECT      C16    3 C8   C14  H14
CONECT      C14    3 C7   C16  H15
CONECT      C1     4 C4   C7   C3   O3
CONECT      C3     4 C1   F2   F3   F1
CONECT      F2     1 C3
CONECT      F3     1 C3
CONECT      F1     1 C3
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      F4     1 C4
CONECT      O3     2 C1   H16
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H16    1 O3
END   
HET    2EU             46
HETNAM     2EU 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)p
HETNAM   2 2EU iperazin-1-yl]phenyl}propan-2-ol
FORMUL      2EU    C17 H16 F6 N2 O3 S2

RESIDUE   2EV     52
CONECT      S1     4 N2   C6   O12  O13
CONECT      N2     3 S1   C7   C8
CONECT      C3     4 C4   C5   C7   H1
CONECT      C4     4 C3   C8   C10  H2
CONECT      C5     3 C3   N9   O16
CONECT      C6     3 S1   C15  C21
CONECT      C7     4 N2   C3   H3   H4
CONECT      C8     4 N2   C4   H5   H6
CONECT      N9     3 C5   C22  C23
CONECT      C10    3 C4   O17  N18
CONECT      N11    2 C14  H7
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      C14    3 N11  C24  H8
CONECT      C15    3 C6   CL1  C27
CONECT      O16    1 C5
CONECT      O17    1 C10
CONECT      N18    3 C10  C24  H9
CONECT      O19    2 C25  C26
CONECT      CL1    1 C15
CONECT      C21    3 C6   C28  H10
CONECT      C22    4 N9   C26  H11  H12
CONECT      C23    4 N9   C25  H13  H14
CONECT      C24    4 C14  N18  H15  H16
CONECT      C25    4 O19  C23  H17  H18
CONECT      C26    4 O19  C22  H19  H20
CONECT      C27    3 C15  C29  H21
CONECT      C28    3 C21  C29  H22
CONECT      C29    3 C27  C28  H23
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N11
CONECT      H8     1 C14
CONECT      H9     1 N18
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C29
END   
HET    2EV             52
HETNAM     2EV (3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoeth
HETNAM   2 2EV yl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
FORMUL      2EV    C18 H23 Cl1 N4 O5 S1

RESIDUE   2EW     52
CONECT      S1     4 N2   O11  O12  C13
CONECT      N2     3 S1   C6   C7
CONECT      C3     4 C4   C5   C6   H1
CONECT      C4     4 C3   C7   C9   H2
CONECT      C5     3 C3   N8   O15
CONECT      C6     4 N2   C3   H3   H4
CONECT      C7     4 N2   C4   H5   H6
CONECT      N8     3 C5   C19  C20
CONECT      C9     3 C4   O16  N17
CONECT      N10    2 C14  H7
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      C13    3 S1   C24  C25
CONECT      C14    3 N10  C21  H8
CONECT      O15    1 C5
CONECT      O16    1 C9
CONECT      N17    3 C9   C21  H9
CONECT      O18    2 C22  C23
CONECT      C19    4 N8   C23  H10  H11
CONECT      C20    4 N8   C22  H12  H13
CONECT      C21    4 C14  N17  H14  H15
CONECT      C22    4 O18  C20  H16  H17
CONECT      C23    4 O18  C19  H18  H19
CONECT      C24    3 C13  C27  H20
CONECT      C25    3 C13  C26  H21
CONECT      C26    3 C25  C28  H22
CONECT      C27    3 C24  C28  H23
CONECT      C28    3 C26  C27  H24
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N10
CONECT      H8     1 C14
CONECT      H9     1 N17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
END   
HET    2EW             52
HETNAM     2EW (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl
HETNAM   2 2EW )-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
FORMUL      2EW    C18 H24 N4 O5 S1

RESIDUE   2EX     47
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N5   H3
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   F28
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  O13
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C7   C11  H6
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15  C17  H7
CONECT      C15    4 C14  C16  C20  H8
CONECT      C16    4 C11  C15  N21  C24
CONECT      C17    4 C14  C18  H9   H10
CONECT      C18    4 C17  O19  H11  H12
CONECT      O19    2 C18  C20
CONECT      C20    4 C15  O19  H13  H14
CONECT      N21    2 C16  C22
CONECT      C22    3 N21  N23  N26
CONECT      N23    3 C22  C24  C27
CONECT      C24    3 C16  N23  O25
CONECT      O25    1 C24
CONECT      N26    3 C22  H15  H16
CONECT      C27    4 N23  H17  H18  H19
CONECT      F28    1 C6
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N26
CONECT      H16    1 N26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
END   
HET    2EX             47
HETNAM     2EX (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-met
HETNAM   2 2EX hyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'
HETNAM   3 2EX -pyrano[4,3-b]chromen]-5(1H)-one
FORMUL      2EX    C20 H19 F1 N4 O3

RESIDUE   2EY     41
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C18  C20
CONECT      C18    3 C19  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C21  N3
CONECT      C21    3 C16  C20  H3
CONECT      C20    3 C19  C21  H4
CONECT      N3     3 C16  C15  N2
CONECT      C15    3 N3   C14  H5
CONECT      C14    3 C15  N1   C11
CONECT      N1     2 C14  N2
CONECT      N2     2 N3   N1
CONECT      C11    4 C14  C12  O1   H6
CONECT      C12    4 C11  H7   H8   H9
CONECT      O1     2 C11  C1
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C5   H13
CONECT      C5     3 C6   C10  N4
CONECT      N4     3 C5   C3   H14
CONECT      O2     1 C3
CONECT      C3     3 N4   O2   C2
CONECT      C2     3 C1   C3   H15
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C20
CONECT      H5     1 C15
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 N4
CONECT      H15    1 C2
END   
HET    2EY             41
HETNAM     2EY 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]eth
HETNAM   2 2EY oxy}quinolin-2(1H)-one
FORMUL      2EY    C19 H15 Cl1 N4 O2

RESIDUE   2EZ     15
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    2EZ             15
HETNAM     2EZ 2-ETHYLIMIDAZOLE
FORMUL      2EZ    C5 H8 N2

RESIDUE   2F0     48
CONECT      O1     1 C11
CONECT      C11    3 O1   N3   C7
CONECT      N3     3 C11  H1   H2
CONECT      C7     3 C11  C6   C8
CONECT      C6     3 C7   C5   H3
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C5   H5
CONECT      C5     3 C6   C10  N2
CONECT      N2     3 C5   C4   H6
CONECT      C4     3 N2   O    N1
CONECT      O      1 C4
CONECT      N1     3 C4   C1   H7
CONECT      C1     4 N1   C2   C3   C12
CONECT      C2     4 C1   H8   H9   H10
CONECT      C3     4 C1   H11  H12  H13
CONECT      C12    3 C1   C17  C13
CONECT      C17    3 C12  C16  H14
CONECT      C16    3 C17  C18  C15
CONECT      C18    3 C16  N4   C19
CONECT      N4     2 C18  O2
CONECT      O2     2 N4   H15
CONECT      C19    4 C18  H16  H17  H18
CONECT      C15    3 C16  C14  H19
CONECT      C14    3 C15  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N2
CONECT      H7     1 N1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C17
CONECT      H15    1 O2
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C13
END   
HET    2F0             48
HETSYN     2F0 P32
HETNAM     2F0 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}p
HETNAM   2 2F0 ropan-2-yl)carbamoyl]amino}benzamide
FORMUL      2F0    C19 H21 Cl1 N4 O3

RESIDUE   2F1     44
CONECT      O      1 C
CONECT      C      3 O    N1   N2
CONECT      N1     3 C    C4   H1
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C9     3 C4   C8   H4
CONECT      C8     3 C9   C7   H5
CONECT      C7     3 C6   C8   BR1
CONECT      BR1    1 C7
CONECT      N2     3 C    C12  H6
CONECT      C12    4 N2   C23  C22  C13
CONECT      C23    4 C12  H7   H8   H9
CONECT      C22    4 C12  H10  H11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  H16
CONECT      C19    3 C17  C20  C21
CONECT      C20    3 C19  H17  H18
CONECT      C21    4 C19  H19  H20  H21
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 N2
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
END   
HET    2F1             44
HETNAM     2F1 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan
HETNAM   2 2F1 -2-yl}urea
FORMUL      2F1    C19 H21 Br1 N2 O1

RESIDUE   2F2      9
CONECT      C1     4 O    H1   H2   H3
CONECT      O      2 C1   C
CONECT      C      4 O    H4   H5   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
END   
HET    2F2              9
HETNAM     2F2 dimethyl ether
FORMUL      2F2    C2 H6 O1

RESIDUE   2F3     50
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H1
CONECT      C7     3 C8   C9   C20
CONECT      C8     3 C2   C7   H2
CONECT      C9     3 C7   N1   CL1
CONECT      C10    3 C16  C21  C24
CONECT      C11    3 C12  C13  H4
CONECT      C12    3 C11  C17  C25
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C13  N2   C18
CONECT      C15    3 C16  C19  N2
CONECT      C16    3 C10  C13  C15
CONECT      C19    3 C15  O1   O3
CONECT      C20    4 C7   N2   H5   H6
CONECT      C21    3 C10  N3   O2
CONECT      C22    3 N3   C23  H7
CONECT      C24    3 C10  C23  H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C1   C5   H11
CONECT      N1     2 C1   C9
CONECT      N2     3 C14  C15  C20
CONECT      C17    3 C12  C18  F1
CONECT      C18    3 C14  C17  H12
CONECT      O1     2 C19  H13
CONECT      N3     3 C21  C22  H14
CONECT      C23    3 C22  C24  H15
CONECT      O2     1 C21
CONECT      O3     1 C19
CONECT      C25    4 C12  H16  H17  H18
CONECT      F1     1 C17
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C18
CONECT      H13    1 O1
CONECT      H14    1 N3
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      CL1    1 C9
END   
HET    2F3             50
HETNAM     2F3 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(
HETNAM   2 2F3 2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic a
HETNAM   3 2F3 cid
FORMUL      2F3    C25 H17 Cl1 F1 N3 O3

RESIDUE   2F4     51
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  C04  N08
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  N08  H7
CONECT      N08    2 C03  C07
CONECT      C09    3 C05  C10  C14
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N13  H10
CONECT      N13    2 C12  C14
CONECT      C14    3 C09  N13  O15
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C33
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  N20  C32
CONECT      N20    3 C19  C21  H13
CONECT      C21    3 N20  N22  N31
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C30
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C26  F29  C30
CONECT      F29    1 C28
CONECT      C30    3 C23  C28  N31
CONECT      N31    3 C21  C30  H17
CONECT      C32    3 C19  C33  H18
CONECT      C33    3 C16  C32  H19
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 N20
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 N31
CONECT      H18    1 C32
CONECT      H19    1 C33
END   
HET    2F4             51
HETNAM     2F4 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}
HETNAM   2 2F4 -N-methyl-3,4'-bipyridin-2'-amine
FORMUL      2F4    C24 H18 F2 N6 O1

RESIDUE   2F5     49
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  N04  N11
CONECT      N04    3 C03  C05  H1
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C05  C09  N11
CONECT      N11    2 C03  C10
CONECT      C12    3 C02  C13  C30
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  O16  C29
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H9
CONECT      C20    3 C19  N21  H10
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  N23
CONECT      N23    3 C22  C24  C28
CONECT      C24    4 N23  C25  H11  H12
CONECT      C25    4 C24  O26  H13  H14
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H15  H16
CONECT      C28    4 N23  C27  H17  H18
CONECT      C29    3 C15  C30  H19
CONECT      C30    3 C12  C29  H20
CONECT      H1     1 N04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
END   
HET    2F5             49
HETNAM     2F5 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl
HETNAM   2 2F5 ]oxy}phenyl)methanone
FORMUL      2F5    C22 H19 N5 O3

RESIDUE   2F6     22
CONECT      N3     2 C2   N4
CONECT      C5     4 N4   H1   H2   H3
CONECT      C6     3 C7   N4   H4
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C9   N13
CONECT      C10    3 C9   N11  H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 N3   C7   C1
CONECT      N4     3 N3   C5   C6
CONECT      C9     3 C8   C10  H9
CONECT      N11    3 C10  N13  H10
CONECT      N13    2 C8   N11
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C9
CONECT      H10    1 N11
END   
HET    2F6             22
HETNAM     2F6 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
FORMUL      2F6    C8 H10 N4

RESIDUE   2F7     66
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD   H1
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H7
CONECT      N      3 CA   PBK  H8
CONECT      PBK    4 N    OAL  OAH  OAY
CONECT      OAL    1 PBK
CONECT      OAH    2 PBK  H9
CONECT      OAY    2 PBK  CAU
CONECT      CAU    4 OAY  CBI  H10  H11
CONECT      CBI    4 CAU  CBB  NAW  H12
CONECT      CBB    3 CBI  OAK  OAE
CONECT      OAK    2 CBB  H13
CONECT      OAE    1 CBB
CONECT      NAW    3 CBI  CBD  H14
CONECT      CBD    3 NAW  OAG  CBJ
CONECT      OAG    1 CBD
CONECT      CBJ    4 CBD  CBG  NAV  H15
CONECT      CBG    4 CBJ  CAB  CAR  H16
CONECT      CAB    4 CBG  H17  H18  H19
CONECT      CAR    4 CBG  CAA  H20  H21
CONECT      CAA    4 CAR  H22  H23  H24
CONECT      NAV    3 CBJ  CBC  H25
CONECT      CBC    3 NAV  OAF  CBF
CONECT      OAF    1 CBC
CONECT      CBF    3 CBC  CAP  CAQ
CONECT      CAP    3 CBF  CAN  H26
CONECT      CAN    3 CAP  CBE  H27
CONECT      CBE    3 CAN  FAM  CAO
CONECT      FAM    1 CBE
CONECT      CAO    3 CBE  CAQ  H28
CONECT      CAQ    3 CBF  CAO  H29
CONECT      H1     1 OE2
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 O
CONECT      H8     1 N
xxCONECT      H9     1 OAH
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CBI
CONECT      H13    1 OAK
CONECT      H14    1 NAW
CONECT      H15    1 CBJ
CONECT      H16    1 CBG
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 NAV
CONECT      H26    1 CAP
CONECT      H27    1 CAN
CONECT      H28    1 CAO
CONECT      H29    1 CAQ
END   
HET    2F7             66
HETNAM     2F7 N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-d
HETNAM   2 2F7 icarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
FORMUL      2F7    C21 H29 F1 N3 O11 P1

RESIDUE   2F8     33
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   CM
CONECT      CM     4 O1   H6   H7   H8
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H6     1 CM
CONECT      H7     1 CM
CONECT      H8     1 CM
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    2F8             33
HETSYN     2F8 methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
HETSYN   2 2F8  methyl 2-acetamido-2-deoxy-alpha-D-glucoside; methyl 2
HETSYN   3 2F8 -acetamido-2-deoxy-D-glucoside; methyl 2-acetamido-2-de
HETSYN   4 2F8 oxy-glucoside
HETNAM     2F8 methyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
FORMUL      2F8    C9 H17 N1 O6

RESIDUE   2F9     63
CONECT      OE1    2 CD   H1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H7
CONECT      O      1 C
CONECT      N      3 CA   PBJ  H8
CONECT      PBJ    4 N    OAL  OAH  OAX
CONECT      OAL    1 PBJ
CONECT      OAH    2 PBJ  H9
CONECT      OAX    2 PBJ  CAT
CONECT      CAT    4 OAX  CBH  H10  H11
CONECT      CBH    4 CAT  CBA  NAV  H12
CONECT      CBA    3 CBH  OAK  OAE
CONECT      OAK    1 CBA
CONECT      OAE    2 CBA  H13
CONECT      NAV    3 CBH  CBC  H14
CONECT      CBC    3 NAV  OAG  CBI
CONECT      OAG    1 CBC
CONECT      CBI    4 CBC  CBF  NAU  H15
CONECT      CBF    4 CBI  CAB  CAA  H16
CONECT      CAB    4 CBF  H17  H18  H19
CONECT      CAA    4 CBF  H20  H21  H22
CONECT      NAU    3 CBI  CBB  H23
CONECT      CBB    3 NAU  OAF  CBE
CONECT      OAF    1 CBB
CONECT      CBE    3 CBB  CAP  CAQ
CONECT      CAP    3 CBE  CAN  H24
CONECT      CAN    3 CAP  CBD  H25
CONECT      CBD    3 CAN  FAM  CAO
CONECT      FAM    1 CBD
CONECT      CAO    3 CBD  CAQ  H26
CONECT      CAQ    3 CBE  CAO  H27
CONECT      H1     1 OE1
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 OXT
CONECT      H8     1 N
xxCONECT      H9     1 OAH
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CBH
CONECT      H13    1 OAE
CONECT      H14    1 NAV
CONECT      H15    1 CBI
CONECT      H16    1 CBF
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 NAU
CONECT      H24    1 CAP
CONECT      H25    1 CAN
CONECT      H26    1 CAO
CONECT      H27    1 CAQ
END   
HET    2F9             63
HETNAM     2F9 N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxy
HETNAM   2 2F9 propyl]amino}(hydroxy)phosphoryl]-L-serine
FORMUL      2F9    C20 H27 F1 N3 O11 P1

RESIDUE   2FA     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F    N1
CONECT      F      1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    2FA             32
HETSYN     2FA 2-FLUOROADENOSINE
HETNAM     2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY
HETNAM   2 2FA DRO-FURAN-3,4-DIOL
FORMUL      2FA    C10 H12 F1 N5 O4

RESIDUE   2FB     49
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   N3   S6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   S6   C7
CONECT      S6     2 C2   C5
CONECT      C7     4 C5   N8   C11  C19
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   N10
CONECT      N10    3 C9  H101 H102
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C19    3 C7   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H30
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H28    1 C28
END   
HET    2FB             49
HETNAM     2FB (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylph
HETNAM   2 2FB enyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
FORMUL      2FB    C23 H19 N5 O1 S1

RESIDUE   2FC     57
CONECT      C4     3 C2   C9   H1
CONECT      C5     3 C3   C9   H2
CONECT      C6     3 C7   C10  H3
CONECT      C7     3 C6   C12  H4
CONECT      C8     3 C11  C12  H5
CONECT      C10    3 C6   C15  C11
CONECT      C13    3 C9   N27  O28
CONECT      C15    4 C10  C16  H6   H7
CONECT      C17    4 C22  C16  H8   H9
CONECT      C20    4 C18  N25  H10  H11
CONECT      C21    4 C19  N25  H12  H13
CONECT      C22    4 C17  C11  N27  H14
CONECT      C1     3 C2   C3   H15
CONECT      C2     3 C4   C1   H16
CONECT      C3     3 C5   C1   H17
CONECT      C9     3 C4   C5   C13
CONECT      C11    3 C8   C10  C22
CONECT      C12    3 C7   C8   N26
CONECT      C14    3 N24  N26  O29
CONECT      C16    4 C15  C17  H18  H19
CONECT      C18    4 C20  N24  H20  H21
CONECT      C19    4 C21  N24  H22  H23
CONECT      C23    4 N25  H24  H25  H26
CONECT      N24    3 C14  C18  C19
CONECT      N25    3 C20  C21  C23
CONECT      N26    3 C12  C14  H28
CONECT      N27    3 C13  C22  H29
CONECT      O28    1 C13
CONECT      O29    1 C14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H28    1 N26
CONECT      H29    1 N27
END   
HET    2FC             57
HETNAM     2FC N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2
HETNAM   2 2FC -yl]-4-methylpiperazine-1-carboxamide
FORMUL      2FC    C23 H28 N4 O2

RESIDUE   2FD     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F    N1
CONECT      F      1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    2FD             31
HETSYN     2FD 2-FLUORO-2'-DEOXYADENOSINE
HETNAM     2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY
HETNAM   2 2FD DRO-FURAN-3-OL
FORMUL      2FD    C10 H12 F1 N5 O3

RESIDUE   2FE     38
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      F1'    1 C2'
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 C5   N1   N6
CONECT      C10    3 N1   C11  H10
CONECT      C11    3 C10  N6   H11
CONECT      N6     2 C6   C11
CONECT      C2'    4 F1'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2FE             38
HETSYN     2FE 3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETSYN   2 2FE yl)-3H-imidazo[2,1-i]purine
HETNAM     2FE 2'-fluoro-2'-deoxy-1,N6-ethenoadenine
FORMUL      2FE    C12 H13 F1 N5 O6 P1

RESIDUE   2FF     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C30
CONECT      O13    2 C3   C8
CONECT      C8     4 O13  C7   H81  H82
CONECT      C7     4 C2   C8   C10  C14
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    4 C10  N22 H111 H112
CONECT      N22    3 C11  C13  C15
CONECT      C13    4 N22  C14 H131 H132
CONECT      C14    4 C7   C13 H141 H142
CONECT      C15    3 N22  C32  O61
CONECT      C32    3 C15  O35  C20
CONECT      O35    2 C32  C18
CONECT      C18    3 O35  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C32  C19  H20
CONECT      C21    2 C18  C22
CONECT      C22    2 C21  C46
CONECT      C46    3 C22  C24  C28
CONECT      C24    3 C46  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C46  C27  H28
CONECT      O61    1 C15
CONECT      C30    4 C6   N64 H301 H302
CONECT      N64    3 C30 H641 H642
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H641    1 N64
CONECT     H642    1 N64
END   
HET    2FF             55
HETNAM     2FF (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1
HETNAM   2 2FF '-yl)(5-(phenylethynyl)furan-2-yl)methanone
FORMUL      2FF    C26 H24 N2 O3

RESIDUE   2FG     23
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    2FG             23
HETSYN     2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE; 2-deoxy-2-fluo
HETSYN   2 2FG ro-beta-D-galactose; 2-deoxy-2-fluoro-D-galactose; 2-de
HETSYN   3 2FG oxy-2-fluoro-galactose
HETNAM     2FG 2-deoxy-2-fluoro-beta-D-galactopyranose
FORMUL      2FG    C6 H11 F1 O5

RESIDUE   2FH     85
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CG
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H1A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CG     3 CHA  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O2A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    2FH             85
HETNAM     2FH 2-PHENYLHEME
FORMUL      2FH    C40 H36 Fe1 N4 O4 2+

RESIDUE   2FI     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      F1'    1 C2'
CONECT      C2'    4 F1'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2FI             35
HETSYN     2FI 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETSYN   2 2FI yl)-1,9-dihydro-6H-purin-6-one
HETNAM     2FI 2'-fluoro-2'-deoxyinosine
FORMUL      2FI    C10 H12 F1 N4 O7 P1

RESIDUE   2FJ    124
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C5   RU1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   C11  RU1
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C13  C17  RU1
CONECT      C4     3 C3   C5   C6
CONECT      N4     3 C18  C22  RU1
CONECT      C5     3 N1   C4   C11
CONECT      N5     3 C23  C27  RU1
CONECT      C6     3 C4   N8   C12
CONECT      N6     3 C28  C32  RU1
CONECT      C7     3 N2   C8   H4
CONECT      N7     3 C33  C37  RU2
CONECT      C8     3 C7   C9   H5
CONECT      N8     2 C6   C38
CONECT      C9     3 C8   C10  H6
CONECT      N9     3 C39  C43  RU2
CONECT      C10    3 C9   C11  C12
CONECT      N10    2 C12  C44
CONECT      C11    3 N2   C5   C10
CONECT      N11    3 C45  C49  RU2
CONECT      C12    3 C6   C10  N10
CONECT      N12    3 C50  C54  RU2
CONECT      C13    3 N3   C14  H7
CONECT      N13    3 C55  C59  RU2
CONECT      C14    3 C13  C15  H8
CONECT      N14    3 C60  C64  RU2
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 N3   C16  C22
CONECT      C18    3 N4   C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 N4   C17  C21
CONECT      C23    3 N5   C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 N5   C26  C32
CONECT      C28    3 N6   C29  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C29  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 N6   C27  C31
CONECT      C33    3 N7   C34  H23
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C34  C36  H25
CONECT      C36    3 C35  C37  C38
CONECT      C37    3 N7   C36  C43
CONECT      C38    3 N8   C36  C44
CONECT      C39    3 N9   C40  H26
CONECT      C40    3 C39  C41  H27
CONECT      C41    3 C40  C42  H28
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 N9   C37  C42
CONECT      C44    3 N10  C38  C42
CONECT      C45    3 N11  C46  H29
CONECT      C46    3 C45  C47  H30
CONECT      C47    3 C46  C48  H31
CONECT      C48    3 C47  C49  H32
CONECT      C49    3 N11  C48  C54
CONECT      C50    3 N12  C51  H33
CONECT      C51    3 C50  C52  H34
CONECT      C52    3 C51  C53  H35
CONECT      C53    3 C52  C54  H36
CONECT      C54    3 N12  C49  C53
CONECT      C55    3 N13  C56  H37
CONECT      C56    3 C55  C57  H38
CONECT      C57    3 C56  C58  H39
CONECT      C58    3 C57  C59  H40
CONECT      C59    3 N13  C58  C64
CONECT      C60    3 N14  C61  H41
CONECT      C61    3 C60  C62  H42
CONECT      C62    3 C61  C63  H43
CONECT      C63    3 C62  C64  H44
CONECT      C64    3 N14  C59  C63
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C45
CONECT      H30    1 C46
CONECT      H31    1 C47
CONECT      H32    1 C48
CONECT      H33    1 C50
CONECT      H34    1 C51
CONECT      H35    1 C52
CONECT      H36    1 C53
CONECT      H37    1 C55
CONECT      H38    1 C56
CONECT      H39    1 C57
CONECT      H40    1 C58
CONECT      H41    1 C60
CONECT      H42    1 C61
CONECT      H43    1 C62
CONECT      H44    1 C63
CONECT      H11    1 C18
END   
HET    2FJ            124
HETNAM     2FJ tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy
HETNAM   2 2FJ rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap
HETNAM   3 2FJ pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L e
HETNAM   4 2FJ nantiomer
FORMUL      2FJ    C64 H44 N14 Ru2 4+

RESIDUE   2FK      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    2FK              2
HETNAM     2FK SUPEROXO ION
FORMUL      2FK    O2 1-

RESIDUE   2FL     44
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O1   H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O1     2 C4'  C1
CONECT      O5'    2 C5'  C1'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    2FL             44
HETSYN     2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY
HETSYN   2 2FL RANOSE
HETNAM     2FL 2-FLUORO-2-DEOXY-LACTOSE
FORMUL      2FL    C12 H21 F1 O10

RESIDUE   2FM     20
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   FZ1  FZ2  HE
CONECT      FZ1    1 CE
CONECT      FZ2    1 CE
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE     1 CE
END   
HET    2FM             20
HETSYN     2FM DIFLUOROMETHIONINE
HETNAM     2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE
FORMUL      2FM    C5 H9 F2 N1 O2 S1

RESIDUE   2FN     89
CONECT      C2     3 C4   S3   CL1
CONECT      C4     3 C2   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   S3
CONECT      O8     2 C7   N9
CONECT      C7     3 C6   O8   C10
CONECT      O31    1 C21
CONECT      C21    3 O31  C22  N20
CONECT      C22    4 C21  C30  C23  H3
CONECT      C30    4 C22  C29  H4   H5
CONECT      C29    4 C30  N25  H6   H7
CONECT      N25    3 C29  C26  C24
CONECT      C26    4 N25  C28  C27  H9
CONECT      C28    4 C26  H10  H11  H12
CONECT      C27    4 C26  H13  H14  H15
CONECT      C24    4 N25  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      N20    3 C21  C19  H20
CONECT      C19    3 N20  C14  C18
CONECT      C14    3 C19  O13  C15
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11  H21  H22
CONECT      C11    3 C12  N9   C10
CONECT      N9     2 O8   C11
CONECT      C10    3 C7   C11  H23
CONECT      S3     2 C2   C6
CONECT      CL1    1 C2
CONECT      C18    3 C19  C17  O32
CONECT      C17    3 C18  C16  H24
CONECT      C16    3 C17  C15  H25
CONECT      C15    3 C14  C16  H26
CONECT      O32    2 C18  C33
CONECT      C33    4 O32  C34  H27  H28
CONECT      C34    4 C33  C35  H29  H30
CONECT      C35    4 C34  O36  H31  H32
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C46  O38  H33
CONECT      C46    4 C37  O47  C44  H34
CONECT      O47    2 C46  H35
CONECT      C44    4 C46  O45  C42  H36
CONECT      O45    2 C44  H37
CONECT      C42    4 C44  O42  C39  H38
CONECT      O42    2 C42  H39
CONECT      C39    4 C42  O38  C40  H40
CONECT      O38    2 C37  C39
CONECT      C40    4 C39  O41  H41  H42
CONECT      O41    2 C40  H43
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C22
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 N20
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C10
CONECT      H24    1 C17
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C37
CONECT      H34    1 C46
CONECT      H35    1 O47
CONECT      H36    1 C44
CONECT      H37    1 O45
CONECT      H38    1 C42
CONECT      H39    1 O42
CONECT      H40    1 C39
CONECT      H41    1 C40
CONECT      H42    1 C40
CONECT      H43    1 O41
END   
HET    2FN             89
HETNAM     2FN N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox
HETNAM   2 2FN y}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(pr
HETNAM   3 2FN opan-2-yl)piperidine-4-carboxamide
FORMUL      2FN    C32 H42 Cl1 N3 O10 S1

RESIDUE   2FO     20
CONECT      O3     2 C6   H1
CONECT      C6     3 O3   O4   C2
CONECT      O4     1 C6
CONECT      C2     3 C6   C    C3
CONECT      C      3 C2   C1   N
CONECT      C1     3 C    O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   H4
CONECT      N      2 C    H5
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   O2   H12
CONECT      O2     2 C5   H2
CONECT      H1     1 O3
CONECT      H4     1 O
CONECT      H5     1 N
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H12    1 C5
CONECT      H2     1 O2
END   
HET    2FO             20
HETNAM     2FO (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobu
HETNAM   2 2FO tanedioic acid
FORMUL      2FO    C7 H7 N1 O5

RESIDUE   2FP     34
CONECT      P6     4 O6   O61  O62  O63
CONECT      O6     2 P6   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   O1   H11 H12A
CONECT      O1     2 C1   P1
CONECT      O61    2 P6  HO61
CONECT      O62    2 P6  HO62
CONECT      O63    1 P6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O13    2 P1   H13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT     H12A    1 C1
xxCONECT     HO61    1 O61
xxCONECT     HO62    1 O62
xxCONECT      H12    1 O12
xxCONECT      H13    1 O13
END   
HET    2FP             34
HETNAM     2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
FORMUL      2FP    C6 H14 O12 P2

RESIDUE   2FQ     24
CONECT      O      1 C6
CONECT      C6     3 O    C5   N1
CONECT      C5     3 C6   N3   C4
CONECT      N3     3 C5   H1   H2
CONECT      C4     3 C5   C3   H3
CONECT      N1     3 C6   C8   C7
CONECT      C8     4 N1   H4   H5   H6
CONECT      C7     3 N1   C3   N2
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   N    H7
CONECT      N      2 C2   C1
CONECT      N2     2 C7   C1
CONECT      C1     3 N    N2   C
CONECT      C      4 C1   H8   H9   H10
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    2FQ             24
HETNAM     2FQ 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      2FQ    C9 H10 N4 O1

RESIDUE   2FR     55
CONECT      C30    3 C25  C29  H30
CONECT      C28    3 C27  C29  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C23    4 C24  N7   C25  H23
CONECT      N21    3 C20 HN21 HN2A
CONECT      C16    3 C17  C15  C18
CONECT      C17    3 C16  C12  H17
CONECT      C20    3 N21  O22  C19
CONECT      C15    3 C16  C14  H15
CONECT      C12    3 C17  C13  N8
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C10    3 C11  C5   N9
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   N1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   N7
CONECT      O22    1 C20
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C16  C19  H18 H18A
CONECT      N8     3 C12  C4   N9
CONECT      N9     2 C10  N8
CONECT      N1     2 C6   C2
CONECT      N7     3 C23  C2   HN7
CONECT      C25    3 C30  C26  C23
CONECT      C29    3 C30  C28  H29
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT      H29    1 C29
END   
HET    2FR             55
HETSYN     2FR 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]p
HETSYN   2 2FR yridin-1-yl]-phenyl}-propionamide
HETNAM     2FR 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazol
HETNAM   2 2FR o[4,3-c]pyridin-1-yl)phenyl]propanamide
FORMUL      2FR    C24 H25 N5 O1

RESIDUE   2FS     60
CONECT      C2     3 C4   O1   O3
CONECT      C4     4 C2   C6   C10  H1
CONECT      C6     4 C4   C7   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C12    3 O13  C10  N14
CONECT      O13    1 C12
CONECT      C16    4 C15  C17  H10  H11
CONECT      C18    3 C19  C17  C23
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C17  H15
CONECT      C27    4 C28  N26  H16  H17
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  C33  H21
CONECT      O1     2 C2   H22
CONECT      O3     1 C2
CONECT      C10    4 C4   C9   C12  H23
CONECT      N14    3 C12  C15  C23
CONECT      C15    4 C16  N14  H24  H25
CONECT      C17    3 C16  C18  C22
CONECT      C23    4 C18  N14  C25  H26
CONECT      C25    4 C23  N26  H27  H28
CONECT      N26    3 C27  C25  C34
CONECT      C33    3 C28  C32  C34
CONECT      C34    3 N26  C33  O35
CONECT      O35    1 C34
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 O1
CONECT      H23    1 C10
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    2FS             60
HETNAM     2FS (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl
HETNAM   2 2FS )methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclo
HETNAM   3 2FS hexanecarboxylic acid
FORMUL      2FS    C26 H28 N2 O4

RESIDUE   2FT     17
CONECT      O01    2 C02 HO01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  F07  F08  C09
CONECT      F07    1 C06
CONECT      F08    1 C06
CONECT      C09    3 C06  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09 HO11
CONECT     HO01    1 O01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     HO11    1 O11
END   
HET    2FT             17
HETNAM     2FT 2,2-difluoropentanedioic acid
FORMUL      2FT    C5 H6 F2 O4

RESIDUE   2FU     10
CONECT      C1     3 C2   C5   H1
CONECT      O3     1 C2
CONECT      C2     3 C1   O3   H2
CONECT      C7     3 C5   O8   H7
CONECT      C5     3 C1   C7   H5
CONECT      O8     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
END   
HET    2FU             10
HETNAM     2FU BUT-2-ENEDIAL
FORMUL      2FU    C4 H4 O2

RESIDUE   2FX     21
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C13
CONECT      O3     1 C2
CONECT      C4     3 C5   S12  C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  S12
CONECT      S12    2 C4   C11
CONECT      C13    4 C2   C4   H13 H13A
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    2FX             21
HETNAM     2FX 1-benzothiophen-2-ylacetic acid
FORMUL      2FX    C10 H8 O2 S1

RESIDUE   2FY     22
CONECT      C5     3 C4   C10  O8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C10  H1
CONECT      C6     3 O1   C9   C10
CONECT      C7     4 C9  H71C H72C H73C
CONECT      O1     1 C6
CONECT      O2     2 C3   HA
CONECT      C9     4 C6   C7  H91C H92C
CONECT      C10    3 C5   C1   C6
CONECT      O8     2 C5   H8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HA     1 O2
CONECT      H8     1 O8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
END   
HET    2FY             22
HETNAM     2FY 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE
FORMUL      2FY    C9 H10 O3

RESIDUE   2FZ     64
CONECT      C7     3 C9   C10  H1
CONECT      C6     3 C2   C12  H2
CONECT      C1     3 C5   C8   H3
CONECT      C5     3 C1   C12  H4
CONECT      C4     3 C3   C11  H5
CONECT      C3     3 C4   C10  H6
CONECT      C2     3 C6   C8   H7
CONECT      C8     3 C1   C2   C13
CONECT      C9     3 C7   C11  C22
CONECT      C10    3 C7   C3   N26
CONECT      C11    3 C4   C9   O32
CONECT      C12    3 C6   C5   F35
CONECT      C13    3 C8   N28  O30
CONECT      C14    3 N29  O31  O34
CONECT      C15    4 C17  N26  H8   H9
CONECT      C16    4 C18  N26  H10  H11
CONECT      C17    4 C15  N27  H12  H13
CONECT      C18    4 C16  N27  H14  H15
CONECT      C19    4 C23  O33  H16  H17
CONECT      C20    4 C23  O33  H18  H19
CONECT      C21    4 C24  O32  H20  H21
CONECT      C22    4 C9   C24  N28  H22
CONECT      C23    4 C19  C20  N27  H23
CONECT      C24    4 C21  C22  O34  H24
CONECT      C25    4 N29  H25  H26  H27
CONECT      N26    3 C10  C15  C16
CONECT      N27    3 C17  C18  C23
CONECT      N28    3 C13  C22  H29
CONECT      N29    3 C14  C25  H30
CONECT      O30    1 C13
CONECT      O31    1 C14
CONECT      O32    2 C11  C21
CONECT      O33    2 C19  C20
CONECT      O34    2 C14  C24
CONECT      F35    1 C12
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H29    1 N28
CONECT      H30    1 N29
END   
HET    2FZ             64
HETNAM     2FZ (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)pi
HETNAM   2 2FZ perazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbama
HETNAM   3 2FZ te
FORMUL      2FZ    C25 H29 F1 N4 O5

RESIDUE   2G0     83
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     3 C7   O6   N1
CONECT      O6     1 C8
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    3 C9   O7   N3
CONECT      O7     1 C10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  N2   H14 H14A
CONECT      N2     3 C14  HN2 HN2A
CONECT      N3     3 C10  C15  C19
CONECT      C15    4 N3   C16  C17  H15
CONECT      C16    3 C15  O8   N4
CONECT      O8     1 C16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 N3   C18  H19 H19A
CONECT      N4     3 C16  C20  HN4
CONECT      C20    4 N4   C21  C22  H20
CONECT      C21    3 C20  O9   N5
CONECT      O9     1 C21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C23  H25 H25A H25B
CONECT      N5     3 C21  HN5 HN5A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    2G0             83
HETNAM     2G0 (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihyd
HETNAM   2 2G0 roxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexa
HETNAM   3 2G0 noyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-c
HETNAM   4 2G0 arboxamide
FORMUL      2G0    C25 H45 N5 O8

RESIDUE   2G1     35
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  N03  S06
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C07
CONECT      C05    3 C04  S06  H4
CONECT      S06    2 C02  C05
CONECT      C07    3 C04  C08  C12
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  S13
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C07  C11  H8
CONECT      S13    4 C10  O14  O15  N16
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      N16    3 S13  C17  H9
CONECT      C17    4 N16  C18  H10  H11
CONECT      C18    4 C17  C19  H12  H13
CONECT      C19    4 C18  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 N16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
END   
HET    2G1             35
HETNAM     2G1 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)
HETNAM   2 2G1 benzenesulfonamide
FORMUL      2G1    C13 H13 F3 N2 O2 S2

RESIDUE   2G2     51
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAN  H6   H7
CONECT      CAN    4 CB   CAV  H8   H9
CONECT      CAV    3 CAN  OAC  NAR
CONECT      OAC    1 CAV
CONECT      NAR    3 CAV  CBA  H10
CONECT      CBA    4 NAR  CAX  CAQ  H11
CONECT      CAX    3 CBA  OAJ  OAE
CONECT      OAJ    2 CAX  H12
CONECT      OAE    1 CAX
CONECT      CAQ    4 CBA  OAT  H13  H14
CONECT      OAT    2 CAQ  PBC
CONECT      PBC    4 OAT  OAL  OAG  NAS
CONECT      OAL    2 PBC  H15
CONECT      OAG    1 PBC
CONECT      NAS    3 PBC  CBB  H16
CONECT      CBB    4 NAS  CAY  CAP  H17
CONECT      CAY    3 CBB  OAK  OAF
CONECT      OAK    1 CAY
CONECT      OAF    2 CAY  H18
CONECT      CAP    4 CBB  CAM  H19  H20
CONECT      CAM    4 CAP  CAU  H21  H22
CONECT      CAU    3 CAM  OAH  OAB
CONECT      OAH    1 CAU
CONECT      OAB    2 CAU  H23
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 NAR
CONECT      H11    1 CBA
CONECT      H12    1 OAJ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
xxCONECT      H15    1 OAL
CONECT      H16    1 NAS
CONECT      H17    1 CBB
CONECT      H18    1 OAF
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 OAB
END   
HET    2G2             51
HETNAM     2G2 L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amin
HETNAM   2 2G2 o}(hydroxy)phosphoryl]-L-serine
FORMUL      2G2    C13 H22 N3 O12 P1

RESIDUE   2G3     22
CONECT      N24    3 C25  H12  H2
CONECT      C25    4 N24  C26  H13  H14
CONECT      C26    4 C25  C27  H15  H16
CONECT      C27    4 C26  C28  C30  C29
CONECT      C28    4 C27  H17  H18  H19
CONECT      C30    4 C27  H20  H21  H22
CONECT      C29    4 C27  H23  H24  H25
CONECT      H12    1 N24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H2     1 N24
END   
HET    2G3             22
HETNAM     2G3 3,3-dimethylbutan-1-amine
FORMUL      2G3    C6 H15 N1

RESIDUE   2G4     46
CONECT      CAJ    3 CAH  CAV  H1
CONECT      CAH    3 CAJ  CAG  H2
CONECT      CAG    3 CAH  CAI  H3
CONECT      CAI    3 CAG  CAK  H4
CONECT      CAK    3 CAI  CAV  H5
CONECT      CAV    3 CAJ  CAK  CAP
CONECT      CAP    4 CAV  CAM  H6   H7
CONECT      CAM    4 CAP  CAL  H8   H9
CONECT      CAL    4 CAM  CAN  H10  H11
CONECT      CAN    4 CAL  OAS  H12  H13
CONECT      OAS    2 CAN  PAX
CONECT      PAX    4 OAS  OAF  OAC  N
CONECT      OAF    2 PAX  H14
CONECT      OAC    1 PAX
CONECT      N      3 PAX  CA   H15
CONECT      CA     4 N    C    CB   H16
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H17
CONECT      O      1 C
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     4 CB   CD   H20  H21
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H22
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
xxCONECT      H14    1 OAF
CONECT      H15    1 N
CONECT      H16    1 CA
CONECT      H17    1 OXT
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      H22    1 OE1
END   
HET    2G4             46
HETNAM     2G4 N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic ac
HETNAM   2 2G4 id
FORMUL      2G4    C15 H22 N1 O7 P1

RESIDUE   2G5     47
CONECT      CAM    3 CAK  CAY  H1
CONECT      CAK    3 CAM  CAJ  H2
CONECT      CAJ    3 CAK  CAL  H3
CONECT      CAL    3 CAJ  CAN  H4
CONECT      CAN    3 CAL  CAY  H5
CONECT      CAY    3 CAM  CAN  CAX
CONECT      CAX    3 CAY  OAD  NAR
CONECT      OAD    1 CAX
CONECT      NAR    3 CAX  CBA  H6
CONECT      CBA    4 NAR  CAW  CAQ  H7
CONECT      CAW    3 CBA  OAH  OAC
CONECT      OAH    2 CAW  H8
CONECT      OAC    1 CAW
CONECT      CAQ    4 CBA  OAT  H9   H10
CONECT      OAT    2 CAQ  PBB
CONECT      PBB    4 OAT  OAI  OAE  N
CONECT      OAI    2 PBB  H11
CONECT      OAE    1 PBB
CONECT      N      3 PBB  CA   H12
CONECT      CA     4 N    C    CB   H13
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H14
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     4 CB   CD   H17  H18
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   H19
CONECT      OE1    1 CD
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 NAR
CONECT      H7     1 CBA
CONECT      H8     1 OAH
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
xxCONECT      H11    1 OAI
CONECT      H12    1 N
CONECT      H13    1 CA
CONECT      H14    1 O
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CG
CONECT      H18    1 CG
CONECT      H19    1 OE2
END   
HET    2G5             47
HETNAM     2G5 N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)
HETNAM   2 2G5 phosphoryl]-L-glutamic acid
FORMUL      2G5    C15 H19 N2 O10 P1

RESIDUE   2G6     66
CONECT      C7     4 C6   O8   H29  H30
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H31
CONECT      C2     3 C1   C3   H32
CONECT      C3     3 C2   C4   H33
CONECT      C4     3 C3   C5   H34
CONECT      C5     3 C6   C4   H35
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      N11    3 C9   C12  H36
CONECT      C12    4 N11  P13  H27  H28
CONECT      P13    4 C12  O14  O15  N16
CONECT      O14    1 P13
CONECT      O15    2 P13  H26
CONECT      N16    3 P13  C17  H1
CONECT      C17    4 N16  C22  C18  H2
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C19  H9   H10  H11
CONECT      N24    3 C22  C25  H12
CONECT      C25    4 N24  C26  H13  H14
CONECT      C26    4 C25  C27  H15  H16
CONECT      C27    4 C26  C28  C30  C29
CONECT      C28    4 C27  H23  H24  H25
CONECT      C30    4 C27  H20  H21  H22
CONECT      C29    4 C27  H17  H18  H19
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C1
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C4
CONECT      H35    1 C5
CONECT      H36    1 N11
CONECT      H27    1 C12
CONECT      H28    1 C12
xxCONECT      H26    1 O15
CONECT      H1     1 N16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 N24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
END   
HET    2G6             66
HETSYN     2G6 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2G6 phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide
HETNAM     2G6 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-d
HETNAM   2 2G6 imethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphona
HETNAM   3 2G6 midic acid
FORMUL      2G6    C21 H36 N3 O5 P1

RESIDUE   2G7     60
CONECT      C7     4 C6   O8   H25  H26
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H27
CONECT      C2     3 C1   C3   H28
CONECT      C3     3 C2   C4   H29
CONECT      C4     3 C3   C5   H30
CONECT      C5     3 C6   C4   H31
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      N11    3 C9   C12  H32
CONECT      C12    4 N11  P13  H23  H24
CONECT      P13    4 C12  O14  O15  N16
CONECT      O14    1 P13
CONECT      O15    2 P13  H22
CONECT      N16    3 P13  C17  H1
CONECT      C17    4 N16  C22  C18  H2
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C19  H9   H10  H11
CONECT      C28    4 C26  H19  H20  H21
CONECT      C26    4 C28  C29  C25  H15
CONECT      C29    4 C26  H16  H17  H18
CONECT      C25    4 C26  N24  H13  H14
CONECT      N24    3 C22  C25  H12
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C1
CONECT      H28    1 C2
CONECT      H29    1 C3
CONECT      H30    1 C4
CONECT      H31    1 C5
CONECT      H32    1 N11
CONECT      H23    1 C12
CONECT      H24    1 C12
xxCONECT      H22    1 O15
CONECT      H1     1 N16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H12    1 N24
END   
HET    2G7             60
HETSYN     2G7 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2G7 phosphoryl]-N-(2-methylpropyl)-L-leucinamide
HETNAM     2G7 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobut
HETNAM   2 2G7 ylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid
FORMUL      2G7    C19 H32 N3 O5 P1

RESIDUE   2G8     57
CONECT      C7     4 C6   O8   H23  H24
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H25
CONECT      C2     3 C1   C3   H26
CONECT      C3     3 C2   C4   H27
CONECT      C4     3 C3   C5   H28
CONECT      C5     3 C6   C4   H29
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      N11    3 C9   C12  H30
CONECT      C12    4 N11  P13  H21  H22
CONECT      P13    4 C12  O14  O15  N16
CONECT      O14    1 P13
CONECT      O15    2 P13  H20
CONECT      N16    3 P13  C17  H1
CONECT      C17    4 N16  C22  C18  H2
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C19  H9   H10  H11
CONECT      C29    4 C26  H17  H18  H19
CONECT      C26    4 C29  C25  H15  H16
CONECT      C25    4 C26  N24  H13  H14
CONECT      N24    3 C22  C25  H12
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C1
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C4
CONECT      H29    1 C5
CONECT      H30    1 N11
CONECT      H21    1 C12
CONECT      H22    1 C12
xxCONECT      H20    1 O15
CONECT      H1     1 N16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H12    1 N24
END   
HET    2G8             57
HETSYN     2G8 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2G8 phosphoryl]-N-propyl-L-leucinamide
HETNAM     2G8 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-
HETNAM   2 2G8 1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid
FORMUL      2G8    C18 H30 N3 O5 P1

RESIDUE   2G9     63
CONECT      C7     4 C6   O8   H27  H28
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H29
CONECT      C2     3 C1   C3   H30
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C6   C4   H33
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      N11    3 C9   C12  H34
CONECT      C12    4 N11  P13  H25  H26
CONECT      P13    4 C12  O14  O15  N16
CONECT      O14    1 P13
CONECT      O15    2 P13  H24
CONECT      N16    3 P13  C17  H1
CONECT      C17    4 N16  C22  C18  H2
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C19  H9   H10  H11
CONECT      N24    3 C22  C25  H12
CONECT      C25    4 N24  C26  H13  H14
CONECT      C26    4 C25  C28  C27  H15
CONECT      C28    4 C26  C29  H19  H20
CONECT      C27    4 C26  H16  H17  H18
CONECT      C29    4 C28  H21  H22  H23
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 N11
CONECT      H25    1 C12
CONECT      H26    1 C12
xxCONECT      H24    1 O15
CONECT      H1     1 N16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 N24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    2G9             63
HETSYN     2G9 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2G9 phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide
HETNAM     2G9 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-
HETNAM   2 2G9 1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphon
HETNAM   3 2G9 amidic acid
FORMUL      2G9    C20 H34 N3 O5 P1

RESIDUE   2GA     25
CONECT      C14    4 C10 H141 H142 H143
CONECT      C10    3 C14  N4   C1
CONECT      N4     3 C10  N8   H4
CONECT      N8     2 N4   C9
CONECT      C9     3 N8   C13  C1
CONECT      C13    4 C9  H131 H132 H133
CONECT      C1     3 C10  C9   S11
CONECT      S11    2 C1   C2
CONECT      C2     3 S11  S3   N5
CONECT      S3     2 C2   C6
CONECT      N5     2 C2   N7
CONECT      N7     2 N5   C6
CONECT      C6     3 S3   N7   S12
CONECT      S12    2 C6   C15
CONECT      C15    4 S12 H151 H152 H153
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    2GA             25
HETNAM     2GA 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULF
HETNAM   2 2GA ANYL-1,3,4-THIADIAZOLE
FORMUL      2GA    C8 H10 N4 S3

RESIDUE   2GB     47
CONECT      N      3 CA   PBA  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H3
CONECT      CB     4 CA   CG   H4   H5
CONECT      CG     4 CB   CD   H6   H7
CONECT      OXT    1 C
CONECT      CAP    3 CAS  CAN  H8
CONECT      CAS    3 CAP  CAO  H9
CONECT      CAO    3 CAS  CAR  H10
CONECT      CAR    3 CAO  CAQ  H11
CONECT      CAQ    3 CAR  CAN  H12
CONECT      CAN    3 CAP  CAQ  CAI
CONECT      CAI    3 CAN  CAM  CAL
CONECT      CAM    3 CAI  CAJ  H13
CONECT      CAJ    3 CAM  CAH  H14
CONECT      CAL    3 CAI  CAK  H15
CONECT      CAK    3 CAL  CAH  H16
CONECT      CAH    3 CAJ  CAK  CAB
CONECT      CAB    4 CAH  OAT  H17  H18
CONECT      OAT    2 CAB  PBA
CONECT      PBA    4 N    OAT  OAV  OAU
CONECT      OAV    2 PBA  H19
CONECT      OAU    1 PBA
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H20
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 O
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CG
CONECT      H7     1 CG
CONECT      H8     1 CAP
CONECT      H9     1 CAS
CONECT      H10    1 CAO
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
CONECT      H16    1 CAK
CONECT      H17    1 CAB
CONECT      H18    1 CAB
xxCONECT      H19    1 OAV
CONECT      H20    1 OE1
END   
HET    2GB             47
HETNAM     2GB N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glu
HETNAM   2 2GB tamic acid
FORMUL      2GB    C18 H20 N1 O7 P1

RESIDUE   2GC     64
CONECT      C7     4 C6   O8   H16  H17
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H18
CONECT      C2     3 C1   C3   H19
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C6   C4   H22
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      N11    3 C9   C12  H32
CONECT      C12    4 N11  P13  H14  H15
CONECT      P13    4 C12  O14  O15  N16
CONECT      O14    1 P13
CONECT      O15    2 P13  H13
CONECT      N16    3 P13  C17  H1
CONECT      C17    4 N16  C22  C18  H2
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C19  H9   H10  H11
CONECT      C27    3 C32  C28  C26
CONECT      C32    3 C27  C31  H31
CONECT      C31    3 C32  C30  H30
CONECT      C30    3 C31  C29  H29
CONECT      C29    3 C30  C28  H28
CONECT      C28    3 C27  C29  H27
CONECT      C26    4 C27  C25  H25  H26
CONECT      C25    4 C26  N24  H23  H24
CONECT      N24    3 C22  C25  H12
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H32    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C12
xxCONECT      H13    1 O15
CONECT      H1     1 N16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H31    1 C32
CONECT      H30    1 C31
CONECT      H29    1 C30
CONECT      H28    1 C29
CONECT      H27    1 C28
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H12    1 N24
END   
HET    2GC             64
HETSYN     2GC N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2GC phosphoryl]-N-(2-phenylethyl)-L-leucinamide
HETNAM     2GC P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-
HETNAM   2 2GC 1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid
FORMUL      2GC    C23 H32 N3 O5 P1

RESIDUE   2GD     27
CONECT      C13    3 C04  C14  H1
CONECT      N01    3 C02  H2   H3
CONECT      C02    3 N01  N03  N17
CONECT      N03    2 C02  C04
CONECT      C04    3 C13  N03  C05
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  CL1  C11
CONECT      CL1    1 C09
CONECT      C11    3 C05  C09  CL2
CONECT      CL2    1 C11
CONECT      C14    3 C13  N15  N17
CONECT      N15    3 C14  C16  H13
CONECT      C16    4 N15  H14  H15  H16
CONECT      N17    2 C02  C14
CONECT      H1     1 C13
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H13    1 N15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
END   
HET    2GD             27
HETNAM     2GD 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamin
HETNAM   2 2GD e
FORMUL      2GD    C11 H10 Cl2 N4

RESIDUE   2GE     31
CONECT      C13    3 C04  C14  H1
CONECT      C17    4 C16  C18  H2   H3
CONECT      N01    3 C02  H4   H5
CONECT      C02    3 N01  N03  N19
CONECT      N03    2 C02  C04
CONECT      C04    3 C13  N03  C05
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  CL1  C11
CONECT      CL1    1 C09
CONECT      C11    3 C05  C09  CL2
CONECT      CL2    1 C11
CONECT      C14    3 C13  N15  N19
CONECT      N15    3 C14  C16  H9
CONECT      C16    4 C17  N15  C18  H10
CONECT      C18    4 C17  C16  H11  H12
CONECT      N19    2 C02  C14
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 N15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
END   
HET    2GE             31
HETNAM     2GE N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-d
HETNAM   2 2GE iamine
FORMUL      2GE    C13 H12 Cl2 N4

RESIDUE   2GF     32
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    1 C3'
CONECT      C2'    4 C3'  C1' H2'2  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H42  H41
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 N1   C5   H6
CONECT      CL     1 C5
xxCONECT      H1     1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H2'2    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H42    1 N4
CONECT      H41    1 N4
CONECT      H6     1 C6
CONECT      OP3    2 P    H4
xxCONECT      H4     1 OP3
END   
HET    2GF             32
HETSYN     2GF 5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE
HETNAM     2GF [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3
HETNAM   2 2GF -oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate
FORMUL      2GF    C9 H11 Cl1 N3 O7 P1

RESIDUE   2GG     44
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C18
CONECT      C18    3 O21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C7   H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C7   H16
CONECT      C7     3 C20  C16  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   O3
CONECT      C4     3 C3   C6   O3
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  H24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT      O3     2 N1   C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H11    1 C11
CONECT      H24    1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    2GG             44
HETNAM     2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH
HETNAM   2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE
FORMUL      2GG    C19 H17 Cl1 N2 O5

RESIDUE   2GH     53
CONECT      OAH    2 PAX  H1
CONECT      PAX    4 OAH  OAI  OAF  OAS
CONECT      OAI    2 PAX  H2
CONECT      OAF    1 PAX
CONECT      OAS    2 PAX  CAP
CONECT      CAP    4 OAS  CAW  H3   H4
CONECT      CAW    4 CAP  CAB  CAC  CAV
CONECT      CAB    4 CAW  H5   H6   H7
CONECT      CAC    4 CAW  H8   H9   H10
CONECT      CAV    4 CAW  OAG  CAU  H11
CONECT      OAG    2 CAV  H12
CONECT      CAU    3 CAV  OAE  NAR
CONECT      OAE    1 CAU
CONECT      NAR    3 CAU  CAN  H13
CONECT      CAN    4 NAR  CAO  H14  H15
CONECT      CAO    4 CAN  CAT  H16  H17
CONECT      CAT    3 CAO  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      NAQ    3 CAT  CAM  H18
CONECT      CAM    4 NAQ  CAL  H19  H20
CONECT      CAL    4 CAM  CAK  H21  H22
CONECT      CAK    4 CAL  CAJ  H23  H24
CONECT      CAJ    4 CAK  CAA  H25  H26
CONECT      CAA    4 CAJ  H27  H28  H29
xxCONECT      H1     1 OAH
xxCONECT      H2     1 OAI
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAV
CONECT      H12    1 OAG
CONECT      H13    1 NAR
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 NAQ
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 CAK
CONECT      H24    1 CAK
CONECT      H25    1 CAJ
CONECT      H26    1 CAJ
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    2GH             53
HETNAM     2GH N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan
HETNAM   2 2GH oyl]-N-pentyl-beta-alaninamide
FORMUL      2GH    C14 H29 N2 O7 P1

RESIDUE   2GI     60
CONECT      C02    3 C03  N01  N33
CONECT      C03    3 C02  C04  C17
CONECT      C04    3 C03  N05  N31
CONECT      C06    4 C07  C15  N05  H1
CONECT      C07    4 C06  C08  H2   H3
CONECT      C08    4 C07  C09  H4   H5
CONECT      C09    4 C08  N10  H6   H7
CONECT      C11    3 C12  N10  O14
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  H10  H11  H12
CONECT      C15    4 C06  N10  H13  H14
CONECT      C17    3 C03  C18  N16
CONECT      C18    3 C17  C19  N30
CONECT      C19    3 C18  N20  H15
CONECT      C21    4 C22  N20  H16  H17
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C23  C27  H24
CONECT      C32    3 N31  N33  H25
CONECT      N01    3 C02  H26  H27
CONECT      N05    3 C04  C06  N16
CONECT      N10    3 C09  C11  C15
CONECT      N16    2 C17  N05
CONECT      N20    3 C19  C21  N29
CONECT      N29    2 N20  N30
CONECT      N30    2 C18  N29
CONECT      N31    2 C04  C32
CONECT      N33    2 C02  C32
CONECT      O14    1 C11
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C32
CONECT      H26    1 N01
CONECT      H27    1 N01
END   
HET    2GI             60
HETNAM     2GI 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triaz
HETNAM   2 2GI ol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pr
HETNAM   3 2GI opan-1-one
FORMUL      2GI    C23 H27 N9 O

RESIDUE   2GJ     65
CONECT      C25    4 C26  N24 H251 H252
CONECT      C26    4 C25  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  N24 H291 H292
CONECT      N24    3 C25  C29  C23
CONECT      C23    4 N24  C20 H231 H232
CONECT      C20    3 C23  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C7   H22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C7   H18
CONECT      C7     3 C22  C18  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     2 C2   O5
CONECT      O5     2 N1   C4
CONECT      C4     3 C3   O5   C6
CONECT      C6     3 C4   C13  C17
CONECT      C13    3 C6   C14  H13
CONECT      C14    3 C13  C30  C15
CONECT      C30    4 C14  C32  C31  H30
CONECT      C32    4 C30 H321 H322 H323
CONECT      C31    4 C30 H311 H312 H313
CONECT      C15    3 C14  O34  C16
CONECT      O34    2 C15  H34
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C6   C16  O33
CONECT      O33    2 C17  H33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H34    1 O34
CONECT      H16    1 C16
CONECT      H33    1 O33
END   
HET    2GJ             65
HETNAM     2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-
HETNAM   2 2GJ (MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
FORMUL      2GJ    C26 H31 N3 O5

RESIDUE   2GK     26
CONECT      C16    3 C15  C17  H1
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C11  H3
CONECT      C12    3 C11  S13  C17
CONECT      C9     3 C10  B    S13
CONECT      C10    3 C9   C11  C18
CONECT      B      3 C9   O21  O22
CONECT      C11    3 C14  C12  C10
CONECT      S13    2 C12  C9
CONECT      C17    3 C16  C12  H4
CONECT      C18    3 C10  C19  H5
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  O23  O24
CONECT      O21    2 B    H9
CONECT      O22    2 B    H10
CONECT      O23    1 C20
CONECT      O24    2 C20  H11
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H7     1 C19
CONECT      H9     1 O21
CONECT      H10    1 O22
CONECT      H11    1 O24
END   
HET    2GK             26
HETNAM     2GK (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-
HETNAM   2 2GK 2-enoic acid
FORMUL      2GK    C11 H9 B1 O4 S1

RESIDUE   2GL     27
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4 HM41 HM42 HM43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      O1     2 C1   HO1
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2GL             27
HETSYN     2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE; 4-
HETSYN   2 2GL O-acetyl-2,6-dideoxy-beta-D-galactose; 4-O-acetyl-2,6-d
HETSYN   3 2GL ideoxy-D-galactose; 4-O-acetyl-2,6-dideoxy-galactose
HETNAM     2GL 4-O-acetyl-2,6-dideoxy-beta-D-galactopyranose
FORMUL      2GL    C8 H14 O5

RESIDUE   2GM     80
CONECT      C10    4 C11  C9   H1   H2
CONECT      C11    4 C10  C12  C5   H3
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  C3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C17  C15  N1
CONECT      N1     3 C16  C2   H7
CONECT      C2     3 N1   C3   H8
CONECT      C3     3 C17  C2   C4
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C11  C4   N6   H11
CONECT      N6     3 C5   C7   C8
CONECT      C7     4 N6   H13  H14  H15
CONECT      C8     4 N6   C9   H16  H17
CONECT      C9     4 C10  C8   C18  H18
CONECT      C18    3 C9   O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H19
CONECT      C21    4 N20  C22  O43  C23
CONECT      C22    4 C21  H20  H21  H22
CONECT      O43    2 C21  C41
CONECT      C23    3 C21  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C41  C26
CONECT      C41    4 O43  N25  O42  C40
CONECT      O42    2 C41  H23
CONECT      C40    4 C41  C39  N36  H24
CONECT      C39    4 C40  C38  H25  H26
CONECT      C38    4 C39  C37  H27  H28
CONECT      C37    4 C38  N36  H29  H30
CONECT      N36    3 C40  C37  C34
CONECT      C34    3 N36  O35  C26
CONECT      O35    1 C34
CONECT      C26    4 N25  C34  C27  H31
CONECT      C27    4 C26  C28  H32  H33
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C29  C31  H35
CONECT      C31    3 C30  C32  H36
CONECT      C32    3 C31  C33  H37
CONECT      C33    3 C28  C32  H38
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 N1
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 N20
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 O42
CONECT      H24    1 C40
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 C33
END   
HET    2GM             80
HETNAM     2GM Dihydroergotamine
FORMUL      2GM    C33 H37 N5 O5

RESIDUE   2GN     67
CONECT      O25    1 S21
CONECT      S21    4 O25  O24  N23  C18
CONECT      O24    1 S21
CONECT      N23    3 S21  C28  C27
CONECT      C28    4 N23  C30 H281 H282
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C30  C29
CONECT      C29    4 O31  C27 H291 H292
CONECT      C27    4 N23  C29 H271 H272
CONECT      C18    3 S21  C16  C22
CONECT      C16    3 C18  C14  H16
CONECT      C22    3 C18  CL2  C19
CONECT      CL2    1 C22
CONECT      C19    3 C22  C17  H19
CONECT      C17    3 C19  CL1  C14
CONECT      CL1    1 C17
CONECT      C14    3 C16  C17  C13
CONECT      C13    3 C14  O15  N10
CONECT      O15    1 C13
CONECT      N10    3 C13  C5   H10
CONECT      C5     3 N10  C2   S7
CONECT      C2     3 C5   C6   C1
CONECT      C6     2 C2   N11
CONECT      N11    1 C6
CONECT      S7     2 C5   C3
CONECT      C3     3 S7   C8   C1
CONECT      C8     4 C3   N12  H81  H82
CONECT      N12    3 C8   C9   C32
CONECT      C9     4 N12  C4   H91  H92
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     3 C2   C3   C4
CONECT      C32    4 N12  C33 H321 H322
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  C06
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C06    3 C36  N01  N02
CONECT      N01    2 C06  N04
CONECT      N02    2 C06  N05
CONECT      N05    2 N02  N04
CONECT      N04    3 N01  N05  H04
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H10    1 N10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H04    1 N04
END   
HET    2GN             67
HETNAM     2GN N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetra
HETNAM   2 2GN hydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morphol
HETNAM   3 2GN inosulfonyl)benzamide
FORMUL      2GN    C27 H24 Cl2 N8 O4 S2

RESIDUE   2GO    136
CONECT      O1D    1 CGD
CONECT      CGD    3 O1D  O2D  CBD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D  H1   H2   H3
CONECT      CBD    3 CGD  CAD  CHA
CONECT      CAD    3 CBD  OBD  C3D
CONECT      OBD    2 CAD  H6
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H7   H8   H9
CONECT      C1D    3 C2D  CHD  ND
CONECT      CHD    3 C1D  C4C  H10
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     3 C1D  C4D  ZN
CONECT      ZN     4 ND   NC   NB   NA
CONECT      NC     3 ZN   C4C  C1C
CONECT      C4C    3 CHD  NC   C3C
CONECT      C3C    3 C4C  CAC  C2C
CONECT      CAC    4 C3C  CBC  H11  H12
CONECT      CBC    4 CAC  H13  H14  H15
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C  H16  H17  H18
CONECT      C1C    3 NC   C2C  CHC
CONECT      CHC    3 C1C  C4B  H19
CONECT      NB     3 ZN   C4B  C1B
CONECT      C4B    3 CHC  NB   C3B
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CBB    4 CAB  H20  H21  H22
CONECT      OBB    1 CAB
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B  H23  H24  H25
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  C4A  H26
CONECT      CHA    3 CBD  C4D  C1A
CONECT      C1A    3 CHA  NA   C2A
CONECT      NA     3 ZN   C1A  C4A
CONECT      C4A    3 CHB  NA   C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A  H27  H28  H29
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA  H30  H31
CONECT      CBA    4 CAA  CGA  H32  H33
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2   H34  H35
CONECT      C2     3 C1   C3   H36
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H37  H38  H39
CONECT      C5     4 C3   C6   H40  H41
CONECT      C6     4 C5   C7   H42  H43
CONECT      C7     4 C6   C8   H44  H45
CONECT      C8     4 C7   C9   C10  H46
CONECT      C9     4 C8   H47  H48  H49
CONECT      C10    4 C8   C11  H50  H51
CONECT      C11    4 C10  C12  H52  H53
CONECT      C12    4 C11  C13  H54  H55
CONECT      C13    4 C12  C14  C15  H56
CONECT      C14    4 C13  H57  H58  H59
CONECT      C15    4 C13  C16  H60  H61
CONECT      C16    4 C15  C17  H62  H63
CONECT      C17    4 C16  C18  H64  H65
CONECT      C18    4 C17  C20  C19  H66
CONECT      C20    4 C18  H67  H68  H69
CONECT      C19    4 C18  H70  H71  H72
CONECT      H1     1 CED
CONECT      H2     1 CED
CONECT      H3     1 CED
CONECT      H6     1 OBD
CONECT      H7     1 CMD
CONECT      H8     1 CMD
CONECT      H9     1 CMD
CONECT      H10    1 CHD
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H16    1 CMC
CONECT      H17    1 CMC
CONECT      H18    1 CMC
CONECT      H19    1 CHC
CONECT      H20    1 CBB
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 CMB
CONECT      H24    1 CMB
CONECT      H25    1 CMB
CONECT      H26    1 CHB
CONECT      H27    1 CMA
CONECT      H28    1 CMA
CONECT      H29    1 CMA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CBA
CONECT      H33    1 CBA
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C2
CONECT      H37    1 C4
CONECT      H38    1 C4
CONECT      H39    1 C4
CONECT      H40    1 C5
CONECT      H41    1 C5
CONECT      H42    1 C6
CONECT      H43    1 C6
CONECT      H44    1 C7
CONECT      H45    1 C7
CONECT      H46    1 C8
CONECT      H47    1 C9
CONECT      H48    1 C9
CONECT      H49    1 C9
CONECT      H50    1 C10
CONECT      H51    1 C10
CONECT      H52    1 C11
CONECT      H53    1 C11
CONECT      H54    1 C12
CONECT      H55    1 C12
CONECT      H56    1 C13
CONECT      H57    1 C14
CONECT      H58    1 C14
CONECT      H59    1 C14
CONECT      H60    1 C15
CONECT      H61    1 C15
CONECT      H62    1 C16
CONECT      H63    1 C16
CONECT      H64    1 C17
CONECT      H65    1 C17
CONECT      H66    1 C18
CONECT      H67    1 C20
CONECT      H68    1 C20
CONECT      H69    1 C20
CONECT      H70    1 C19
CONECT      H71    1 C19
CONECT      H72    1 C19
END   
HET    2GO            136
HETNAM     2GO [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramet
HETNAM   2 2GO hyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl
HETNAM   3 2GO )oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxyl
HETNAM   4 2GO atato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
FORMUL      2GO    C55 H70 N4 O6 Zn1

RESIDUE   2GP     38
CONECT      P      4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2GP             38
HETNAM     2GP GUANOSINE-2'-MONOPHOSPHATE
FORMUL      2GP    C10 H14 N5 O8 P1

RESIDUE   2GQ     30
CONECT      O      1 C8
CONECT      C8     3 O    C3   N
CONECT      C3     3 C8   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H2
CONECT      N      3 C8   C7   H15
CONECT      C7     3 N    C6   N1
CONECT      C6     3 C7   C4   H3
CONECT      C4     3 C3   C6   C5
CONECT      C5     3 C4   C    H5
CONECT      C      3 C1   C5   H6
CONECT      N1     3 C7   C12  C9
CONECT      C12    4 N1   C11  H7   H8
CONECT      C11    4 C12  C10  H9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C9     4 N1   C10  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N
END   
HET    2GQ             30
HETNAM     2GQ 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
FORMUL      2GQ    C13 H14 N2 O1

RESIDUE   2GR     44
CONECT      CAK    3 CAI  CAW  H1
CONECT      CAI    3 CAK  CAH  H2
CONECT      CAH    3 CAI  CAJ  H3
CONECT      CAJ    3 CAH  CAL  H4
CONECT      CAL    3 CAJ  CAW  H5
CONECT      CAW    3 CAK  CAL  CAV
CONECT      CAV    3 CAW  OAC  NAQ
CONECT      OAC    1 CAV
CONECT      NAQ    3 CAV  CAM  H6
CONECT      CAM    4 NAQ  CAN  H7   H8
CONECT      CAN    4 CAM  OAS  H9   H10
CONECT      OAS    2 CAN  PAY
CONECT      PAY    4 OAS  OAG  OAD  N
CONECT      OAG    2 PAY  H11
CONECT      OAD    1 PAY
CONECT      N      3 PAY  CA   H12
CONECT      CA     4 N    C    CB   H13
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H14
CONECT      O      1 C
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     4 CB   CD   H17  H18
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H19
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 NAQ
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAN
xxCONECT      H11    1 OAG
CONECT      H12    1 N
CONECT      H13    1 CA
CONECT      H14    1 OXT
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CG
CONECT      H18    1 CG
CONECT      H19    1 OE1
END   
HET    2GR             44
HETNAM     2GR N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-g
HETNAM   2 2GR lutamic acid
FORMUL      2GR    C14 H19 N2 O8 P1

RESIDUE   2GS     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O2   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2GS             27
HETSYN     2GS 2-O-methyl-alpha-D-galactose; 2-O-methyl-D-galactose; 2
HETSYN   2 2GS -O-methyl-galactose
HETNAM     2GS 2-O-methyl-alpha-D-galactopyranose
FORMUL      2GS    C7 H14 O6

RESIDUE   2GT     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    2 CB'  CD'
CONECT      CD'    2 CC'  HD'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HD'    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2GT             42
HETNAM     2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2GT    C13 H17 N2 O9 P1

RESIDUE   2GU     56
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   H2
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   N2   N3
CONECT      N2     3 C4   H3   H4
CONECT      N3     2 C4   C5
CONECT      C5     3 C2   N3   C6
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C14  H7
CONECT      C11    3 C9   C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  O1   N4
CONECT      O1     1 C15
CONECT      N4     3 C15  C16  H10
CONECT      C16    3 N4   C17  C18
CONECT      C17    3 C16  C21  H11
CONECT      C18    3 C16  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C17  C20  N5
CONECT      N5     3 C21  C22  H14
CONECT      C22    3 N5   O2   C23
CONECT      O2     1 C22
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C20  C23  C25  C26
CONECT      C25    4 C24  H17  H18  H19
CONECT      C26    4 C24  H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N4
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 N5
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    2GU             56
HETNAM     2GU 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,
HETNAM   2 2GU 4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
FORMUL      2GU    C26 H22 F1 N5 O2

RESIDUE   2GV     56
CONECT      C12    3 C13  C17  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  C7
CONECT      C7     4 C17  C8   N2   H6
CONECT      C8     4 C7   C9   C10  O1
CONECT      C9     4 C8   H7   H8   H9
CONECT      C10    4 C8   H10  H11  H12
CONECT      O1     2 C8   C11
CONECT      C11    3 O1   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C7   C11  C19
CONECT      C18    3 C19  C22  H13
CONECT      C19    3 N2   C18  C20
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C5   H15
CONECT      C5     3 C21  C22  C1
CONECT      C22    3 C18  C5   H16
CONECT      C1     3 C5   C23  C26
CONECT      C23    3 C1   C24  H17
CONECT      C24    3 C23  C25  C6
CONECT      C25    3 C24  N3   N4
CONECT      N3     2 C25  C26
CONECT      C26    3 C1   N3   H18
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H19
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   N5   H21
CONECT      N5     2 C4   C6
CONECT      C6     3 C24  N1   N5
CONECT      N4     3 C25  H22  H23
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C26
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 N4
CONECT      H23    1 N4
END   
HET    2GV             56
HETNAM     2GV (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]pheny
HETNAM   2 2GV l}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
FORMUL      2GV    C26 H23 N5 O2

RESIDUE   2GW     70
CONECT      CAP    3 CAN  CBA  H1
CONECT      CAN    3 CAP  CAM  H2
CONECT      CAM    3 CAN  CAO  H3
CONECT      CAO    3 CAM  CAQ  H4
CONECT      CAQ    3 CAO  CBA  H5
CONECT      CBA    3 CAP  CAQ  CBB
CONECT      CBB    3 CBA  CAR  CBC
CONECT      CAR    3 CBB  NBN  H6
CONECT      CBC    3 CBB  OAA  NAU
CONECT      OAA    1 CBC
CONECT      NAU    3 CBC  CBD  H7
CONECT      CBD    3 NAU  OAB  NBN
CONECT      OAB    1 CBD
CONECT      NBN    3 CAR  CBD  C1'
CONECT      C1'    4 NBN  O4'  C2'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  PBO
CONECT      PBO    4 O5'  OAK  OAC  OAZ
CONECT      OAK    2 PBO  H16
CONECT      OAC    1 PBO
CONECT      OAZ    2 PBO  PBP
CONECT      PBP    4 OAZ  OAL  OAD  O1
CONECT      OAL    2 PBP  H17
CONECT      OAD    1 PBP
CONECT      O1     2 PBP  C1
CONECT      C1     4 O1   O5   C2   H18
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H19
CONECT      C6     4 C5   O6   H20  H21
CONECT      O6     2 C6   H22
CONECT      C4     4 C5   O4   C3   H23
CONECT      O4     2 C4   H24
CONECT      C3     4 C4   O3   C2   H25
CONECT      O3     2 C3   H26
CONECT      C2     4 C1   C3   O2   H27
CONECT      O2     2 C2   H28
CONECT      H1     1 CAP
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAO
CONECT      H5     1 CAQ
CONECT      H6     1 CAR
CONECT      H7     1 NAU
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 OAK
xxCONECT      H17    1 OAL
CONECT      H18    1 C1
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 O6
CONECT      H23    1 C4
CONECT      H24    1 O4
CONECT      H25    1 C3
CONECT      H26    1 O3
CONECT      H27    1 C2
CONECT      H28    1 O2
END   
HET    2GW             70
HETNAM     2GW 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
FORMUL      2GW    C21 H28 N2 O17 P2

RESIDUE   2GX     33
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CAO  HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAH    3 CAE  CAL  HAH
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAL    3 CAH  CAO  HAL
CONECT      CAM    3 CAI  CAO  HAM
CONECT      CAO    3 CB   CAL  CAM
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HZ     1 CZ
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    2GX             33
HETNAM     2GX beta-phenyl-L-phenylalanine
FORMUL      2GX    C15 H15 N1 O2

RESIDUE   2GY     62
CONECT      C5     3 C7   C12  H1
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C12  H5
CONECT      C12    3 C5   C10  C13
CONECT      C13    4 C12  C14  N2   H6
CONECT      C14    4 C13  C15  C16  O1
CONECT      C15    4 C14  H7   H8   H9
CONECT      C16    4 C14  H10  H11  H12
CONECT      O1     2 C14  C11
CONECT      C11    3 O1   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C13  C11  C17
CONECT      C17    4 N2   C18  C22  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  C21  C1   H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C17  C21  H21  H22
CONECT      C1     3 C20  C23  C26
CONECT      C23    3 C1   C24  H23
CONECT      C24    3 C23  C25  C6
CONECT      C25    3 C24  N3   N4
CONECT      N3     2 C25  C26
CONECT      C26    3 C1   N3   H24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H25
CONECT      C3     3 C2   C4   H26
CONECT      C4     3 C3   N5   H27
CONECT      N5     2 C4   C6
CONECT      C6     3 C24  N1   N5
CONECT      N4     3 C25  H28  H29
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 N4
CONECT      H29    1 N4
END   
HET    2GY             62
HETNAM     2GY (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl
HETNAM   2 2GY ]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
FORMUL      2GY    C26 H29 N5 O2

RESIDUE   2GZ     63
CONECT      C7     4 C6   O8   H27  H28
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H29
CONECT      C2     3 C1   C3   H30
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C6   C4   H33
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      N11    3 C9   C12  H34
CONECT      C12    4 N11  P13  H25  H26
CONECT      P13    4 C12  O15  O14  N16
CONECT      O15    1 P13
CONECT      O14    2 P13  H24
CONECT      N16    3 P13  C17  H1
CONECT      C17    4 N16  C22  C18  H2
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C19  H9   H10  H11
CONECT      N24    3 C22  C25  H12
CONECT      C25    4 N24  C26  H13  H14
CONECT      C26    4 C25  C27  C28  C29
CONECT      C27    4 C26  H15  H16  H17
CONECT      C28    4 C26  H18  H19  H20
CONECT      C29    4 C26  H21  H22  H23
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 N11
CONECT      H25    1 C12
CONECT      H26    1 C12
xxCONECT      H24    1 O14
CONECT      H1     1 N16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 N24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    2GZ             63
HETSYN     2GZ N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2GZ phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide
HETNAM     2GZ P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-
HETNAM   2 2GZ 1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid
FORMUL      2GZ    C20 H34 N3 O5 P1

RESIDUE   2H0     63
CONECT      C4     4 C5   O4   H16  H17
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H18
CONECT      C7     3 C6   C8   H19
CONECT      C8     3 C7   C9   H20
CONECT      C9     3 C8   C10  H21
CONECT      C10    3 C5   C9   H22
CONECT      C3     3 O21  O4   N2
CONECT      O21    1 C3
CONECT      O4     2 C4   C3
CONECT      N2     3 C3   C22  H23
CONECT      C22    4 N2   P    H14  H15
CONECT      P      4 C22  O2   O3   N
CONECT      O2     1 P
CONECT      O3     2 P    H13
CONECT      N      3 P    C2   H1
CONECT      C2     4 N    C21  C23  H2
CONECT      C21    3 C2   O1   N21
CONECT      O1     1 C21
CONECT      C23    4 C2   C24  H3   H4
CONECT      C24    4 C23  C25  C26  H5
CONECT      C25    4 C24  H6   H7   H8
CONECT      C26    4 C24  H9   H10  H11
CONECT      C31    4 C29  H32  H33  H34
CONECT      C29    4 C31  C30  C28  H28
CONECT      C30    4 C29  H29  H30  H31
CONECT      C28    4 C29  C27  H26  H27
CONECT      C27    4 C28  N21  H24  H25
CONECT      N21    3 C21  C27  H12
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 N2
CONECT      H14    1 C22
CONECT      H15    1 C22
xxCONECT      H13    1 O3
CONECT      H1     1 N
CONECT      H2     1 C2
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H12    1 N21
END   
HET    2H0             63
HETSYN     2H0 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETSYN   2 2H0 phosphoryl]-N-(3-methylbutyl)-L-leucinamide
HETNAM     2H0 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopen
HETNAM   2 2H0 tylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid
FORMUL      2H0    C20 H34 N3 O5 P1

RESIDUE   2H1     56
CONECT      CAL    4 CAK  H1   H2   H3
CONECT      CAK    4 CAL  CAM  NAG  H4
CONECT      CAM    4 CAK  H5   H6   H7
CONECT      NAG    3 CAK  NAH  C4
CONECT      NAH    2 NAG  CAI
CONECT      C4     3 NAG  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H8
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAJ  C5
CONECT      NAJ    3 C6   H9   H10
CONECT      C5     3 C4   C6   CAI
CONECT      CAI    3 NAH  C5   CAN
CONECT      CAN    3 CAI  CAS  CAO
CONECT      CAS    3 CAN  CAR  H11
CONECT      CAO    3 CAN  CAP  H12
CONECT      CAP    3 CAO  CAX  CAQ
CONECT      CAX    4 CAP  H13  H14  H15
CONECT      CAQ    3 CAP  NAT  CAR
CONECT      NAT    2 CAQ  CAU
CONECT      CAR    3 CAS  CAQ  CAW
CONECT      CAW    3 CAR  CAV  H16
CONECT      CAV    3 CAW  CAU  H17
CONECT      CAU    3 NAT  CAV  OAY
CONECT      OAY    2 CAU  CAZ
CONECT      CAZ    4 OAY  CBA  H18  H19
CONECT      CBA    3 CAZ  CBB  CBF
CONECT      CBB    3 CBA  CBC  H20
CONECT      CBC    3 CBB  CBD  H21
CONECT      CBD    3 CBC  CBE  H22
CONECT      CBE    3 CBD  CBF  H23
CONECT      CBF    3 CBA  CBE  H24
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 C2
CONECT      H9     1 NAJ
CONECT      H10    1 NAJ
CONECT      H11    1 CAS
CONECT      H12    1 CAO
CONECT      H13    1 CAX
CONECT      H14    1 CAX
CONECT      H15    1 CAX
CONECT      H16    1 CAW
CONECT      H17    1 CAV
CONECT      H18    1 CAZ
CONECT      H19    1 CAZ
CONECT      H20    1 CBB
CONECT      H21    1 CBC
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBF
END   
HET    2H1             56
HETNAM     2H1 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)
HETNAM   2 2H1 -1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      2H1    C25 H24 N6 O1

RESIDUE   2H2     45
CONECT      O2     1 S
CONECT      S      4 O2   O1   C13  N1
CONECT      O1     1 S
CONECT      C13    3 S    C18  C14
CONECT      C18    3 C13  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C15  H3
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      N1     3 S    C12  H6
CONECT      C12    4 N1   C11  H7   H8
CONECT      C11    2 C12  C10
CONECT      C10    2 C11  C7
CONECT      C7     3 C10  C6   C8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C4   H12
CONECT      C4     3 C5   C9   C3
CONECT      C3     3 C4   O    N
CONECT      O      1 C3
CONECT      N      3 C3   C2   H13
CONECT      C2     4 N    C1   H14  H15
CONECT      C1     4 C2   C    H16  H17
CONECT      C      4 C1   F    F1   F2
CONECT      F      1 C
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 N1
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 N
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
END   
HET    2H2             45
HETNAM     2H2 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-tr
HETNAM   2 2H2 ifluoropropyl)benzamide
FORMUL      2H2    C19 H17 F3 N2 O3 S1

RESIDUE   2H3     24
CONECT      O3     2 C3   H1
CONECT      C3     4 O3   C4   C2   H2
CONECT      C4     4 C3   O4   C5   H3
CONECT      O4     2 C4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   H6
CONECT      C6     4 C5   O6   C1   H7
CONECT      O6     2 C6   H8
CONECT      C1     4 C6   O1   C2   H9
CONECT      O1     2 C1   H10
CONECT      C2     4 C3   C1   O2   H11
CONECT      O2     2 C2   H12
CONECT      H1     1 O3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 O5
CONECT      H7     1 C6
CONECT      H8     1 O6
CONECT      H9     1 C1
CONECT      H10    1 O1
CONECT      H11    1 C2
CONECT      H12    1 O2
END   
HET    2H3             24
HETSYN     2H3 scyllo-inositol
HETNAM     2H3 (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
FORMUL      2H3    C6 H12 O6

RESIDUE   2H4     38
CONECT      OAC    2 CAQ  H1
CONECT      CAQ    3 OAC  CAH  CAR
CONECT      CAH    3 CAQ  CAS  H2
CONECT      CAR    3 CAQ  OAD  CAI
CONECT      OAD    2 CAR  H3
CONECT      CAI    3 CAR  CAT  H4
CONECT      CAT    3 CAI  CAS  CAU
CONECT      CAS    3 CAH  CAT  CAK
CONECT      CAK    4 CAS  CAJ  H5   H6
CONECT      CAJ    4 CAK  NAM  H7   H8
CONECT      NAM    3 CAJ  CAU  H9
CONECT      CAU    4 CAT  NAM  CAL  H11
CONECT      CAL    4 CAU  CAN  H12  H13
CONECT      CAN    3 CAL  CAG  CAE
CONECT      CAG    3 CAN  CAP  H14
CONECT      CAE    3 CAN  CAF  H15
CONECT      CAF    3 CAE  CAO  H16
CONECT      CAO    3 CAF  OAA  CAP
CONECT      OAA    2 CAO  H17
CONECT      CAP    3 CAG  CAO  OAB
CONECT      OAB    2 CAP  H18
CONECT      H1     1 OAC
CONECT      H2     1 CAH
CONECT      H3     1 OAD
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 NAM
CONECT      H11    1 CAU
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAF
CONECT      H17    1 OAA
CONECT      H18    1 OAB
END   
HET    2H4             38
HETNAM     2H4 (1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquino
HETNAM   2 2H4 line-6,7-diol
FORMUL      2H4    C16 H17 N1 O4

RESIDUE   2H5     23
CONECT      C2     4 C3   C1   O2   H2
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C2   C4   F3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C6   C4   O5   H5
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      F3     1 C3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2H5             23
HETSYN     2H5 3-deoxy-3-fluoro-beta-D-galactose; 3-deoxy-3-fluoro-D-g
HETSYN   2 2H5 alactose; 3-deoxy-3-fluoro-galactose
HETNAM     2H5 3-deoxy-3-fluoro-beta-D-galactopyranose
FORMUL      2H5    C6 H11 F1 O5

RESIDUE   2H7     55
CONECT      C10    3 C09  C12  C16
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C28  C23
CONECT      C24    3 C19  C23  H4
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C22  C27  H6
CONECT      C01    4 N02  C18  C29  H7
CONECT      N02    3 C01  C03  N06
CONECT      C03    3 N02  C04  H8
CONECT      C04    3 C03  N05  C07
CONECT      N05    2 C04  N06
CONECT      N06    2 N02  N05
CONECT      C07    4 C04  N08  H9   H10
CONECT      N08    3 C07  C09  H11
CONECT      C09    3 C10  N08  O11
CONECT      O11    1 C09
CONECT      C12    3 C10  C13  H12
CONECT      C14    3 C13  C15  F17
CONECT      C16    3 C10  C15  H13
CONECT      C18    4 C01  C19  H14  H15
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H16
CONECT      C25    3 C21  C26  H17
CONECT      C27    3 C26  C28  H18
CONECT      C29    4 C01  C30  H19  H20
CONECT      C30    3 C29  N31  O33
CONECT      N31    3 C30  O32  H21
CONECT      O32    2 N31  H22
CONECT      O33    1 C30
CONECT      F17    1 C14
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 N08
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 N31
CONECT      H22    1 O32
END   
HET    2H7             55
HETNAM     2H7 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-y
HETNAM   2 2H7 l)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzam
HETNAM   3 2H7 ide
FORMUL      2H7    C24 H22 F1 N5 O3

RESIDUE   2H8     44
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAI    4 CAA  CAR  H4   H5
CONECT      CAR    4 CAI  CAJ  OAM  H6
CONECT      CAJ    4 CAR  CAB  H7   H8
CONECT      CAB    4 CAJ  H9   H10  H11
CONECT      OAM    2 CAR  CAS
CONECT      CAS    4 OAM  CAK  CAT  H12
CONECT      CAK    4 CAS  CAP  H13  H14
CONECT      CAP    3 CAK  CAO  CAH
CONECT      CAO    3 CAP  OAG  OAF
CONECT      OAG    1 CAO
CONECT      OAF    2 CAO  H15
CONECT      CAH    3 CAP  CAQ  H16
CONECT      CAQ    4 CAH  NAD  CAT  H17
CONECT      NAD    3 CAQ  H18  H19
CONECT      CAT    4 CAS  CAQ  NAL  H21
CONECT      NAL    3 CAT  CAN  H22
CONECT      CAN    3 NAL  OAE  CAC
CONECT      OAE    1 CAN
CONECT      CAC    4 CAN  H23  H24  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAR
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAS
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 OAF
CONECT      H16    1 CAH
CONECT      H17    1 CAQ
CONECT      H18    1 NAD
CONECT      H19    1 NAD
CONECT      H21    1 CAT
CONECT      H22    1 NAL
CONECT      H23    1 CAC
CONECT      H24    1 CAC
CONECT      H25    1 CAC
END   
HET    2H8             44
HETNAM     2H8 (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cy
HETNAM   2 2H8 clohex-1-ene-1-carboxylic acid
FORMUL      2H8    C14 H24 N2 O4

RESIDUE   2H9     47
CONECT      CAM    3 CAK  CAY  H1
CONECT      CAK    3 CAM  CAJ  H2
CONECT      CAJ    3 CAK  CAL  H3
CONECT      CAL    3 CAJ  CAN  H4
CONECT      CAN    3 CAL  CAY  H5
CONECT      CAY    3 CAM  CAN  CAX
CONECT      CAX    3 CAY  OAD  NAR
CONECT      OAD    1 CAX
CONECT      NAR    3 CAX  CBA  H6
CONECT      CBA    4 NAR  CAW  CAQ  H7
CONECT      CAW    3 CBA  OAH  OAC
CONECT      OAH    1 CAW
CONECT      OAC    2 CAW  H8
CONECT      CAQ    4 CBA  OAT  H9   H10
CONECT      OAT    2 CAQ  PBB
CONECT      PBB    4 OAT  OAI  OAE  N
CONECT      OAI    2 PBB  H11
CONECT      OAE    1 PBB
CONECT      N      3 PBB  CA   H12
CONECT      CA     4 N    C    CB   H13
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H14
CONECT      O      1 C
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     4 CB   CD   H17  H18
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   H19
CONECT      OE1    1 CD
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 NAR
CONECT      H7     1 CBA
CONECT      H8     1 OAC
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
xxCONECT      H11    1 OAI
CONECT      H12    1 N
CONECT      H13    1 CA
CONECT      H14    1 OXT
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CG
CONECT      H18    1 CG
CONECT      H19    1 OE2
END   
HET    2H9             47
HETNAM     2H9 N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)
HETNAM   2 2H9 phosphoryl]-L-glutamic acid
FORMUL      2H9    C15 H19 N2 O10 P1

RESIDUE   2HA     12
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 O2   C1   C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    2HA             12
HETNAM     2HA Dihydroxyacetone
FORMUL      2HA    C3 H6 O3

RESIDUE   2HB     53
CONECT      C8     3 C7   C9   C13
CONECT      C5     4 C4   N6   H1   H2
CONECT      C2     4 C1   S3   H3   H4
CONECT      C4     4 C5   S3   H5   H6
CONECT      C1     4 C2   N6   H7   H8
CONECT      C7     4 C8   N6   H9   H10
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C8   C12  H14
CONECT      C14    3 C11  C15  N19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  N22
CONECT      C21    3 N20  N23  N22
CONECT      C24    3 C26  N23  O25
CONECT      C26    4 C24  C27  C28  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C28    4 C26  C27  H21  H22
CONECT      O30    1 S3
CONECT      S3     4 C2   C4   O30  O29
CONECT      O29    1 S3
CONECT      N6     3 C5   C1   C7
CONECT      N19    3 C14  C18  N20
CONECT      N20    2 C21  N19
CONECT      N23    3 C21  C24  H24
CONECT      O25    1 C24
CONECT      N22    2 C18  C21
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H24    1 N23
END   
HET    2HB             53
HETSYN     2HB G146034
HETNAM     2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[
HETNAM   2 2HB 1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxami
HETNAM   3 2HB de
FORMUL      2HB    C21 H23 N5 O3 S1

RESIDUE   2HC     20
CONECT      CA     3 C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  OH
CONECT      OH     2 CD2  HOH
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    2HC             20
HETSYN     2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID
HETNAM     2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
FORMUL      2HC    C9 H8 O3

RESIDUE   2HD     65
CONECT      O20    1 P9
CONECT      P9     4 O20  C8   O10  H1
CONECT      C8     4 P9   C7   H2   H3
CONECT      C7     4 C8   C6   H4   H5
CONECT      C6     4 C7   C5   H6   H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      C4     4 C5   C3   H10  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 C3   C1   H14  H15
CONECT      C1     4 C2   H16  H17  H18
CONECT      O10    2 P9   C11
CONECT      C11    4 O10  C12  H19  H20
CONECT      C12    4 C11  O21  C13  H21
CONECT      O21    2 C12  C22
CONECT      C22    4 O21  C23  H22  H23
CONECT      C23    4 C22  C24  H24  H25
CONECT      C24    4 C23  C25  H26  H27
CONECT      C25    4 C24  H28  H29  H30
CONECT      C13    4 C12  O14  H31  H32
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H33  H34
CONECT      C16    4 C15  C17  H35  H36
CONECT      C17    4 C16  C18  H37  H38
CONECT      C18    4 C17  H39  H40  H41
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C17
CONECT      H38    1 C17
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C18
CONECT      H1     1 P9
END   
HET    2HD             65
HETNAM     2HD (2R)-2,3-dibutoxypropyl (R)-octylphosphinate
FORMUL      2HD    C19 H41 O4 P1

RESIDUE   2HE     14
CONECT      O3     2 P    HO3
CONECT      P      4 O3   O1   O2   CA
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      CA     4 P    CB   HA   HAA
CONECT      CB     4 CA   O4   HB   HBA
CONECT      O4     2 CB   HO4
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HO4    1 O4
END   
HET    2HE             14
HETNAM     2HE (2-hydroxyethyl)phosphonic acid
FORMUL      2HE    C2 H7 O4 P1

RESIDUE   2HF     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      F1     1 CE1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1 HND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 F1   ND1  NE2
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HND1    1 ND1
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
CONECT      HE2    1 NE2
END   
HET    2HF             21
HETNAM     2HF 2-fluoro-L-histidine
FORMUL      2HF    C6 H9 F1 N3 O2 1+

RESIDUE   2HG     18
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   O3   H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     1 C5
CONECT      C5     3 C4   O4   O5
CONECT      O5     2 C5   HO5
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO5    1 O5
END   
HET    2HG             18
HETNAM     2HG (2R)-2-hydroxypentanedioic acid
FORMUL      2HG    C5 H8 O5

RESIDUE   2HH     25
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   N6
CONECT      C3     3 N2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 N2   C5
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H6
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  N14  H9
CONECT      N14    2 C13  C15
CONECT      C15    3 C10  N14  H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
END   
HET    2HH             25
HETNAM     2HH 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
FORMUL      2HH    C10 H10 N4 O1

RESIDUE   2HI     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O5
CONECT      O1     2 C4   C9
CONECT      C7     3 C3   O2   C8
CONECT      O2     1 C7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 O1   C8   O3   H9
CONECT      O3     2 C9   HO3
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O4     2 C13  HO4
CONECT      O5     2 C6   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    2HI             32
HETSYN     2HI 2,7,4'-TRIHYDROXYISOFLAVANONE
HETNAM     2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4
HETNAM   2 2HI H-CHROMEN-4-ONE
FORMUL      2HI    C15 H12 O5

RESIDUE   2HJ     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   S11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C5   C9   H13
CONECT      S11    4 C8   O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      N14    3 S11  C15  H14
CONECT      C15    4 N14  C16  H15  H16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C16  C20  H20
CONECT      C22    3 C19  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H21
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  N29  H24
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 N24
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C30
END   
HET    2HJ             55
HETNAM     2HJ 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyri
HETNAM   2 2HJ din-3-yl)benzamide
FORMUL      2HJ    C23 H25 N3 O3 S1

RESIDUE   2HK     67
CONECT      O3     2 C28  H29
CONECT      C28    3 O3   C27  C29
CONECT      C27    3 C28  C26  H28
CONECT      C26    3 C27  C25  H27
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C25  H31
CONECT      C25    3 C26  C30  C22
CONECT      C22    3 C25  C21  C23
CONECT      C21    3 C22  C20  H24
CONECT      C20    3 C21  C19  H23
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C23  C19  H26
CONECT      C19    3 C20  C24  C18
CONECT      C18    3 C19  N3   C16
CONECT      N3     3 C18  N2   H32
CONECT      N2     3 N3   C17  H22
CONECT      C17    3 N2   C10  C16
CONECT      C10    3 C17  C9   C11
CONECT      C9     3 C10  C8   H16
CONECT      C16    3 C18  C17  C15
CONECT      C15    3 C16  C11  H21
CONECT      C11    3 C10  C15  C12
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  O2   C8
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   H18  H20  H19
CONECT      C8     3 C9   C13  O1
CONECT      O1     2 C8   C1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   N1   H5   H4
CONECT      N1     3 C2   C7   C3
CONECT      C7     4 N1   C6   H15  H14
CONECT      C6     4 C7   C5   H13  H12
CONECT      C5     4 C6   C4   H11  H10
CONECT      C4     4 C5   C3   H9   H8
CONECT      C3     4 N1   C4   H7   H6
CONECT      H29    1 O3
CONECT      H28    1 C27
CONECT      H27    1 C26
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H24    1 C21
CONECT      H23    1 C20
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H32    1 N3
CONECT      H22    1 N2
CONECT      H16    1 C9
CONECT      H21    1 C15
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H20    1 C14
CONECT      H19    1 C14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H15    1 C7
CONECT      H14    1 C7
CONECT      H13    1 C6
CONECT      H12    1 C6
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H7     1 C3
CONECT      H6     1 C3
END   
HET    2HK             67
HETNAM     2HK 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroi
HETNAM   2 2HK ndeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol
FORMUL      2HK    C30 H31 N3 O3

RESIDUE   2HL     58
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C4   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C14
CONECT      C10    4 N9   C11  H6   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C11  C13  C15  H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 N9   C13  H13  H14
CONECT      C15    4 C12  N16  H15  H16
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 N16  C19  C21
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H20
CONECT      C25    3 C23  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H21
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C29  C31  H23
CONECT      C31    3 C30  N32  H24
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 N27
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C33
END   
HET    2HL             58
HETNAM     2HL 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H
HETNAM   2 2HL -benzimidazole-5-carboxamide
FORMUL      2HL    C26 H25 N5 O2

RESIDUE   2HM     28
CONECT      C11    4 C21  C2   H12  H13
CONECT      C21    3 C11  O21  N3
CONECT      O21    1 C21
CONECT      N3     3 C21  O3   HN
CONECT      O3     2 N3   HO
CONECT      C      3 O    C2   OXT
CONECT      O      1 C
CONECT      C2     4 C11  C    C3   H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   CM4  H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      HN     1 N3
CONECT      HO     1 O3
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    2HM             28
HETNAM     2HM (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic 
HETNAM   2 2HM acid
FORMUL      2HM    C8 H15 N1 O4

RESIDUE   2HN     36
CONECT      FAK    1 CAT
CONECT      CAT    3 FAK  CAR  CAU
CONECT      CAR    3 CAT  FAI  CAP
CONECT      FAI    1 CAR
CONECT      CAP    3 CAR  FAG  CAQ
CONECT      FAG    1 CAP
CONECT      CAQ    3 CAP  FAH  CAS
CONECT      FAH    1 CAQ
CONECT      CAS    3 CAQ  FAJ  CAU
CONECT      FAJ    1 CAS
CONECT      CAU    3 CAT  CAS  CAL
CONECT      CAL    4 CAU  CAX HAL1 HAL2
CONECT      CAX    4 CAL  CAY  CAO  HAX
CONECT      CAY    4 CAX  OAF  CAN  CAM
CONECT      OAF    2 CAY  HAF
CONECT      CAN    3 CAY  OAC  OAA
CONECT      OAC    2 CAN  HAC
CONECT      OAA    1 CAN
CONECT      CAO    3 CAX  OAB  CAW
CONECT      OAB    1 CAO
CONECT      CAW    4 CAO  OAE  CAV  HAW
CONECT      OAE    2 CAW  HAE
CONECT      CAV    4 CAW  OAD  CAM  HAV
CONECT      OAD    2 CAV  HAD
CONECT      CAM    4 CAY  CAV HAM1 HAM2
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAX    1 CAX
CONECT      HAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAC    1 OAC
CONECT      HAW    1 CAW
CONECT      HAE    1 OAE
CONECT      HAV    1 CAV
CONECT      HAD    1 OAD
END   
HET    2HN             36
HETSYN     2HN (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydrox
HETSYN   2 2HN y-3-oxocyclohexane-1-carboxylic acid
HETNAM     2HN (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4
HETNAM   2 2HN ,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
FORMUL      2HN    C14 H11 F5 O6

RESIDUE   2HO     16
CONECT      N1     3 C2   H1   H2
CONECT      C4     3 C5   C11  C2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C9   F8
CONECT      F10    1 C9
CONECT      C9     3 C7   F10  C11
CONECT      F8     1 C7
CONECT      C11    3 C4   C9   H5
CONECT      C2     3 N1   C4   O3
CONECT      O3     1 C2
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
END   
HET    2HO             16
HETNAM     2HO 3,4-difluorobenzamide
FORMUL      2HO    C7 H5 F2 N1 O1

RESIDUE   2HP      7
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    2HP              7
HETNAM     2HP DIHYDROGENPHOSPHATE ION
FORMUL      2HP    H2 O4 P1 1-

RESIDUE   2HQ     16
CONECT      OAL    1 CAI
CONECT      CAI    3 OAL  CAE  CAJ
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H1
CONECT      CAA    3 CAF  CLA  CAB
CONECT      CLA    1 CAA
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAE  CAC  NAH
CONECT      NAH    3 CAD  CAJ  H4
CONECT      CAJ    3 CAI  NAH  OAK
CONECT      OAK    1 CAJ
CONECT      H1     1 CAF
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 NAH
END   
HET    2HQ             16
HETNAM     2HQ 5-chloro-1H-indole-2,3-dione
FORMUL      2HQ    C8 H4 Cl1 N1 O2

RESIDUE   2HR     47
CONECT      C6     4 C5   H61  H62  H63
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   P    H11 H12A
CONECT      P      4 C1   O    O1   O2
CONECT      O      2 P    HO
CONECT      O1     2 P    C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     1 P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
xxCONECT      HO     1 O
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    2HR             47
HETNAM     2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HR    C16 H27 O3 P1

RESIDUE   2HS     47
CONECT      C6     4 C5   H61  H62  H63
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   P    H11 H12A
CONECT      P      4 C1   O    O1   O2
CONECT      O      2 P    HO
CONECT      O1     2 P    C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     1 P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
xxCONECT      HO     1 O
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    2HS             47
HETNAM     2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HS    C16 H27 O3 P1

RESIDUE   2HT     16
CONECT      C24    3 C25  C31  C23
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C29  C27  C31
CONECT      N30    1 C29
CONECT      C29    2 C28  N30
CONECT      C27    3 C26  C28  H27
CONECT      C25    3 C24  C26  H25
CONECT      C31    3 C24  C28  H31
CONECT      C23    4 C24  H23 H23A H23B
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    2HT             16
HETNAM     2HT 3-methylbenzonitrile
FORMUL      2HT    C8 H7 N1

RESIDUE   2HU     18
CONECT      O1     1 N2
CONECT      N2     3 O1   O3   C4
CONECT      O3     1 N2
CONECT      C4     3 N2   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C4   C11  H12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    2HU             18
HETNAM     2HU 5-nitro-1H-indole
FORMUL      2HU    C8 H6 N2 O2

RESIDUE   2HV     44
CONECT      O1     1 C5
CONECT      C5     3 O1   C3   N2
CONECT      C3     3 C5   N1   C4
CONECT      N1     2 C3   C2
CONECT      C4     3 C3   S    H4
CONECT      S      2 C4   C2
CONECT      C2     3 N1   S    N
CONECT      N      3 C2   C1   H3
CONECT      C1     3 N    O    C
CONECT      O      1 C1
CONECT      C      4 C1   H1   H2   H
CONECT      N2     3 C5   C6   H5
CONECT      C6     3 N2   C11  C7
CONECT      C11    3 C6   C10  N3
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C6   C8   H6
CONECT      N3     3 C11  C16  C12
CONECT      C16    4 N3   C15  H18  H19
CONECT      C15    4 C16  C14  H16  H17
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 N3   C13  H11  H10
CONECT      H4     1 C4
CONECT      H3     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H5     1 N2
CONECT      H9     1 C10
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C7
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H11    1 C12
CONECT      H10    1 C12
END   
HET    2HV             44
HETNAM     2HV 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazo
HETNAM   2 2HV le-4-carboxamide
FORMUL      2HV    C17 H20 N4 O2 S1

RESIDUE   2HW     42
CONECT      O      1 C10
CONECT      C10    3 O    C11  N3
CONECT      C11    3 C10  C14  N4
CONECT      C14    3 C11  N6   N5
CONECT      N6     3 C14  H18  H17
CONECT      N5     2 C14  C13
CONECT      C13    3 N5   C12  H16
CONECT      C12    3 C13  N4   H15
CONECT      N4     2 C11  C12
CONECT      N3     3 C10  C9   H14
CONECT      C9     3 N3   C8   C5
CONECT      C8     3 C9   N2   H13
CONECT      N2     2 C8   C7
CONECT      C7     3 N2   C6   H12
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C9   C6   N1
CONECT      N1     3 C5   C3   C4
CONECT      C3     4 N1   C2   H7   H8
CONECT      C2     4 C3   C1   H5   H6
CONECT      C1     4 C2   C    H4   H3
CONECT      C4     4 N1   C    H10  H9
CONECT      C      4 C1   C4   N    H
CONECT      N      3 C    H1   H2
CONECT      H18    1 N6
CONECT      H17    1 N6
CONECT      H16    1 C13
CONECT      H15    1 C12
CONECT      H14    1 N3
CONECT      H13    1 C8
CONECT      H12    1 C7
CONECT      H11    1 C6
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H10    1 C4
CONECT      H9     1 C4
CONECT      H      1 C
CONECT      H1     1 N
CONECT      H2     1 N
END   
HET    2HW             42
HETNAM     2HW 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}p
HETNAM   2 2HW yrazine-2-carboxamide
FORMUL      2HW    C15 H19 N7 O1

RESIDUE   2HX     55
CONECT      C1     4 C2   C6   C14  H1
CONECT      C2     4 C1   N3   H2   H3
CONECT      N3     3 C2   C4   C7
CONECT      C4     4 N3   C5   H4   H5
CONECT      C5     4 C4   C6   N25  H6
CONECT      C6     4 C1   C5   O33  H7
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H10
CONECT      C12    3 C7   C11  N13
CONECT      N13    3 C12  C15  H11
CONECT      C14    4 C1   H12  H13  H14
CONECT      C15    3 N13  C16  O17
CONECT      C16    3 C15  C18  N22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  F24
CONECT      C21    3 C20  N22  C23
CONECT      N22    2 C16  C21
CONECT      C23    3 C21  C26  C30
CONECT      F24    1 C20
CONECT      N25    3 C5   H17  H18
CONECT      C26    3 C23  C27  F32
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C23  C29  F31
CONECT      F31    1 C30
CONECT      F32    1 C26
CONECT      O33    2 C6   H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 N13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N25
CONECT      H18    1 N25
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 O33
END   
HET    2HX             55
HETNAM     2HX N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-
HETNAM   2 2HX yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridin
HETNAM   3 2HX e-2-carboxamide
FORMUL      2HX    C23 H22 F3 N5 O2

RESIDUE   2HY     50
CONECT      C1     3 N1   O1   N2
CONECT      F1     1 C11
CONECT      N1     3 C1   C4   C5
CONECT      O1     1 C1
CONECT      C2     4 N2   C3   C13  H2
CONECT      F2     1 C11
CONECT      N2     3 C1   C2   HN2
CONECT      O2     1 C20
CONECT      C3     3 C2   C4   C20
CONECT      F3     1 C11
CONECT      N3     1 C19
CONECT      O3     2 C20  C21
CONECT      C4     3 N1   C3   C23
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 F1   F2   F3   C7
CONECT      C13    3 C2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    2 N3   C16
CONECT      C20    3 O2   C3   O3
CONECT      C21    4 O3   C22  H21 H21A
CONECT      C22    4 C21  O33  H22 H22A
CONECT      C23    4 C4   H23 H23A H23B
CONECT      O33    2 C22 HO33
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO33    1 O33
END   
HET    2HY             50
HETNAM     2HY 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-
HETNAM   2 2HY [3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin
HETNAM   3 2HY e-5-carboxylate
FORMUL      2HY    C22 H18 F3 N3 O4

RESIDUE   2HZ     31
CONECT      C1     3 C2   C7   C19
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C5   H2
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C1   C6   H4
CONECT      C9     3 C6   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  O12  O14
CONECT      O12    2 C11  H7
CONECT      O14    1 C11
CONECT      C19    3 C1   C20  C30
CONECT      C20    3 C19  C22  H8
CONECT      C22    3 C20  C24  H9
CONECT      C24    3 C22  C26  H10
CONECT      C26    3 C24  N27  C30
CONECT      N27    3 C26  O28  O29
CONECT      O28    1 N27
CONECT      O29    1 N27
CONECT      C30    3 C19  C26  H11
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 O12
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C30
END   
HET    2HZ             31
HETNAM     2HZ (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid
FORMUL      2HZ    C15 H11 N1 O4

RESIDUE   2I2     40
CONECT      P1     4 O11  O15  O18  O22
CONECT      O1     2 W1   H1
CONECT      O2     2 W1   H2
CONECT      O3     2 W2   H3
CONECT      P2     4 O12  O14  O20  O23
CONECT      O4     2 W2   H4
CONECT      O5     2 W3   H5
CONECT      O6     2 W3   H6
CONECT      O10    2 W5   H7
CONECT      O11    1 P1
CONECT      O12    1 P2
CONECT      O13    2 W1   W2
CONECT      O14    3 P2   W1   W2
CONECT      O15    2 P1   W1
CONECT      O16    2 W1   W5
CONECT      O17    2 W2   W3
CONECT      O18    3 P1   W2   W3
CONECT      O19    2 W3   W4
CONECT      O20    3 P2   W3   W4
CONECT      O21    2 W4   W5
CONECT      O22    3 P1   W4   W5
CONECT      O23    2 P2   W5
CONECT      O7     2 W4   H8
CONECT      O8     2 W4   H9
CONECT      O9     2 W5   H10
CONECT      W1     6 O1   O2   O13  O14
CONECT      W1     6 O15  O16
CONECT      W2     6 O3   O4   O13  O14
CONECT      W2     6 O17  O18
CONECT      W3     6 O5   O6   O17  O18
CONECT      W3     6 O19  O20
CONECT      W4     6 O19  O20  O21  O22
CONECT      W4     6 O7   O8
CONECT      W5     6 O10  O16  O21  O22
CONECT      W5     6 O23  O9
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      H5     1 O5
CONECT      H6     1 O6
CONECT      H7     1 O10
CONECT      H8     1 O7
CONECT      H9     1 O8
CONECT      H10    1 O9
END   
HET    2I2             40
HETNAM     2I2 pentadecaoxodiphosphopentatungstate
FORMUL      2I2    H10 O23 P2 W5

RESIDUE   2I3     12
CONECT      N1     2 C2   C
CONECT      C2     3 N1   S    N
CONECT      C4     3 C3   N    H1
CONECT      CL     1 C
CONECT      C      3 N1   CL   C1
CONECT      S      2 C2   C3
CONECT      C3     3 C4   S    H2
CONECT      N      3 C2   C4   C1
CONECT      C1     3 C    N    H3
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C1
END   
HET    2I3             12
HETNAM     2I3 6-chloranylimidazo[2,1-b][1,3]thiazole
FORMUL      2I3    C5 H3 Cl1 N2 S1

RESIDUE   2I7     63
CONECT      N1     3 C4   C5   C7
CONECT      N3     2 C18  C19
CONECT      C4     4 N1   C3   H2   H3
CONECT      C5     4 N1   C6   C1   H4
CONECT      C6     4 C5   O4   H5   H6
CONECT      C7     4 N1   C8   H7   H8
CONECT      C8     3 C7   C25  C9
CONECT      C10    3 C11  C23  C9
CONECT      C13    3 C12  C14  H9
CONECT      C15    4 C14  H10  H11  H12
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H13
CONECT      C21    3 C20  N4   H14
CONECT      C22    3 C17  C12  H15
CONECT      C24    3 C23  C25  H16
CONECT      C1     4 C5   C2   O1   H17
CONECT      C11    4 C10  N2   H18  H19
CONECT      C12    3 C13  C22  N2
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C17  C14  H20
CONECT      C18    3 N3   C17  N4
CONECT      C19    3 N3   C20  H21
CONECT      C2     4 C1   C3   O2   H22
CONECT      C23    3 C10  C24  H23
CONECT      C25    3 C8   C24  H24
CONECT      C3     4 C4   C2   O3   H25
CONECT      C9     3 C8   C10  H26
CONECT      N2     3 C11  C12  H27
CONECT      N4     2 C21  C18
CONECT      O1     2 C1   H28
CONECT      O2     2 C2   H29
CONECT      O3     2 C3   H30
CONECT      O4     2 C6   H31
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C1
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C2
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C3
CONECT      H26    1 C9
CONECT      H27    1 N2
CONECT      H28    1 O1
CONECT      H29    1 O2
CONECT      H30    1 O3
CONECT      H31    1 O4
END   
HET    2I7             63
HETNAM     2I7 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyr
HETNAM   2 2I7 imidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4
HETNAM   3 2I7 ,5-triol
FORMUL      2I7    C25 H30 N4 O4

RESIDUE   2I8     61
CONECT      CAB    3 CAC  CAF  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAG  H4
CONECT      CAF    3 CAB  CAG  CAZ
CONECT      CAG    3 CAE  CAF  NAH
CONECT      CAJ    4 CAL  H5   H6   H7
CONECT      CAL    4 CAJ  CAW  H8   H9
CONECT      CAN    4 CAO  NAA  H10  H11
CONECT      CAO    3 CAN  CAP  NAS
CONECT      CAP    3 CAO  NAQ  H12
CONECT      CAT    3 CAU  CBD  NAQ
CONECT      CAU    3 CAT  CBB  H13
CONECT      CAV    3 CBC  CBD  H14
CONECT      CAW    3 CAL  NAY  OAK
CONECT      CAX    3 CBF  NAA  OAM
CONECT      CAZ    3 CAF  CBG  NAI
CONECT      CBA    3 CBH  CBI  NAY
CONECT      CBB    3 CAU  CBC  H15
CONECT      CBC    3 CAV  CBB  H16
CONECT      CBD    3 CAT  CAV  CBE
CONECT      CBE    4 CBD  H17  H18  H19
CONECT      CBF    3 CAX  CBI  CBJ
CONECT      CBG    3 CAZ  CBH  CBJ
CONECT      CBH    3 CBA  CBG  H20
CONECT      CBI    3 CBA  CBF  H21
CONECT      CBJ    3 CBF  CBG  H22
CONECT      NAA    3 CAN  CAX  H23
CONECT      NAH    3 CAG  NAI  H24
CONECT      NAI    2 CAZ  NAH
CONECT      NAQ    3 CAP  CAT  NAR
CONECT      NAR    2 NAQ  NAS
CONECT      NAS    2 CAO  NAR
CONECT      NAY    3 CAW  CBA  H25
CONECT      OAK    1 CAW
CONECT      OAM    1 CAX
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAP
CONECT      H13    1 CAU
CONECT      H14    1 CAV
CONECT      H15    1 CBB
CONECT      H16    1 CBC
CONECT      H17    1 CBE
CONECT      H18    1 CBE
CONECT      H19    1 CBE
CONECT      H20    1 CBH
CONECT      H21    1 CBI
CONECT      H22    1 CBJ
CONECT      H23    1 NAA
CONECT      H24    1 NAH
CONECT      H25    1 NAY
END   
HET    2I8             61
HETNAM     2I8 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-
HETNAM   2 2I8 triazol-4-yl]methyl]-5-(propanoylamino)benzamide
FORMUL      2I8    C27 H25 N7 O2

RESIDUE   2I9     64
CONECT      C10    3 C05  C09  O11
CONECT      C12    3 C09  C31  C35
CONECT      C13    3 C14  C18  O11
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C17  O19
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C13  C17  H4
CONECT      C20    4 C21  O19  H5   H6
CONECT      C21    4 C20  N22  H7   H8
CONECT      C01    3 C02  C06  H9
CONECT      C02    3 C01  C03  O07
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  S08
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  H11
CONECT      C09    3 C10  C12  S08
CONECT      C23    4 C24  N22  H12  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  N27  O28
CONECT      C29    4 N27  H16  H17  H18
CONECT      C30    4 N27  H19  H20  H21
CONECT      C31    3 C12  C32  H22
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C32  C34  O36
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C12  C34  H25
CONECT      N22    3 C21  C23  H26
CONECT      N27    3 C26  C29  C30
CONECT      O07    2 C02  H28
CONECT      O11    2 C10  C13
CONECT      O19    2 C16  C20
CONECT      O28    1 C26
CONECT      O36    2 C33  H29
CONECT      S08    2 C04  C09
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C06
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 N22
CONECT      H28    1 O07
CONECT      H29    1 O36
END   
HET    2I9             64
HETNAM     2I9 (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzo
HETNAM   2 2I9 thiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethy
HETNAM   3 2I9 l-but-2-enamide
FORMUL      2I9    C28 H28 N2 O5 S

RESIDUE   2IA     36
CONECT      I      1 C2'
CONECT      P      4 O2P  O3P  O5'  O1P
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O2P    2 P   HO2P
CONECT      C2'    4 I    C1'  C3'  H2'
CONECT      O3P    2 P   HO3P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H1
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO2P    1 O2P
CONECT      H2'    1 C2'
xxCONECT     HO3P    1 O3P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O1P    1 P
CONECT      H1     1 C4'
END   
HET    2IA             36
HETNAM     2IA 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
FORMUL      2IA    C10 H13 I1 N5 O6 P1

RESIDUE   2IB     15
CONECT      C      4 C1   H1   H2   H3A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   I2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      I2     1 C2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2IB             15
HETNAM     2IB 2-IODOBENZYL GROUP
FORMUL      2IB    C7 H7 I1

RESIDUE   2IC     57
CONECT      C2     3 C3   C9   CL1
CONECT      C3     3 C2   C5   H3
CONECT      C8     3 C9   C6   N11
CONECT      C9     3 C2   C8   H9
CONECT      C12    3 N11  N13  O56
CONECT      C14    4 C15  C22  N13  C50
CONECT      C15    4 C14  N18 H151 H152
CONECT      N18    3 C15  C19  C36
CONECT      C19    4 N18  C22 H191 H192
CONECT      C22    4 C14  C19  C24  H22
CONECT      C24    3 C22  C32  C25
CONECT      C27    3 C25  C29  H27
CONECT      C30    3 C32  C29  H30
CONECT      C32    3 C24  C30  H32
CONECT      C34    2 C29  N35
CONECT      CL1    1 C2
CONECT      C5     3 C3   C6  CL57
CONECT      C6     3 C8   C5   H6
CONECT      N11    3 C8   C12  C50
CONECT      N13    3 C12  C14  C52
CONECT      C25    3 C24  C27  H25
CONECT      C29    3 C27  C30  C34
CONECT      N35    1 C34
CONECT      C36    4 N18  C39 H361 H362
CONECT      C39    3 C36  S40  C44
CONECT      S40    2 C39  C41
CONECT      C41    3 S40  C43  H41
CONECT      C43    3 C41  C44  C46
CONECT      C44    3 C39  C43  H44
CONECT      C46    3 C43  O47  O48
CONECT      O47    1 C46
CONECT      O48    2 C46 HO48
CONECT      C50    3 C14  N11  O51
CONECT      O51    1 C50
CONECT      C52    4 N13 H521 H522 H523
CONECT      O56    1 C12
CONECT     CL57    1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H6     1 C6
CONECT      H25    1 C25
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     HO48    1 O48
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    2IC             57
HETNAM     2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M
HETNAM   2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]
HETNAM   3 2IC -3-THIOPHENECARBOXYLICACID
FORMUL      2IC    C26 H20 Cl2 N4 O4 S1

RESIDUE   2ID     47
CONECT      OAF    2 PBC  H1
CONECT      PBC    4 OAF  OAG  OAC  OAR
CONECT      OAG    2 PBC  H2
CONECT      OAC    1 PBC
CONECT      OAR    2 PBC  CAW
CONECT      CAW    4 OAR  CAK  CBA  H3
CONECT      CAK    4 CAW  CAX  H4   H5
CONECT      CBA    4 CAW  CAJ  CAL  CAY
CONECT      CAJ    4 CBA  OAQ  H6   H7
CONECT      OAQ    2 CAJ  PBB
CONECT      PBB    4 OAQ  OAD  OAE  OAB
CONECT      OAD    2 PBB  H8
CONECT      OAE    2 PBB  H9
CONECT      OAB    1 PBB
CONECT      CAL    4 CBA  CAY  H10  H11
CONECT      CAY    4 CBA  CAL  CAX  H12
CONECT      CAX    4 CAK  CAY  N9   H13
CONECT      N9     3 CAX  C8   C4
CONECT      C8     3 N9   N7   H14
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   I2   N1
CONECT      I2     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   CAA  H15
CONECT      CAA    4 N6   H16  H17  H18
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAG
CONECT      H3     1 CAW
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
xxCONECT      H8     1 OAD
xxCONECT      H9     1 OAE
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAY
CONECT      H13    1 CAX
CONECT      H14    1 C8
CONECT      H15    1 N6
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    2ID             47
HETNAM     2ID [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]
HETNAM   2 2ID -2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrog
HETNAM   3 2ID en phosphate
FORMUL      2ID    C13 H18 I1 N5 O8 P2

RESIDUE   2IE     60
CONECT      C2     3 C3   N1   O7
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   O9   N10
CONECT      C11    3 C12  C16  O7
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C11  C15  H4
CONECT      O17    2 C14  C18
CONECT      C19    3 C20  C18  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C24    4 C5   C25  C29  H9
CONECT      N26    3 C27  C30  C25
CONECT      C27    4 N26  C28  H10  H11
CONECT      C30    3 N26  C32  O31
CONECT      C32    4 C30  C33  H12  H13
CONECT      C33    4 C32  H14  H15  H16
CONECT      N1     2 C2   C6
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C24  C4   C6
CONECT      C6     3 N1   C5   H18
CONECT      O7     2 C2   C11
CONECT      O9     1 C8
CONECT      N10    3 C8   H19  H20
CONECT      C18    3 O17  C19  C23
CONECT      C23    3 C22  C18  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      C28    4 C27  C29  H24  H25
CONECT      C29    4 C24  C28  H26  H27
CONECT      O31    1 C30
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 N10
CONECT      H20    1 N10
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H13    1 C32
CONECT      H16    1 C33
END   
HET    2IE             60
HETNAM     2IE 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-
HETNAM   2 2IE 3-yl]pyridine-3-carboxamide
FORMUL      2IE    C26 H27 N3 O4

RESIDUE   2IF    138
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C2   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N8   O68
CONECT      C10    4 C11  C9   H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    3 C11  N13  O70
CONECT      C14    4 C15 C131  H9   H10
CONECT      C15    4 C14  N16  C75  H11
CONECT      BR1    1 C30
CONECT      C30    3 BR1  C29  C31
CONECT      C29    3 C30  C28  H12
CONECT      C28    3 C29  BR2  C27
CONECT      BR2    1 C28
CONECT      C27    3 C28  C26  H13
CONECT      C31    3 C30  C26  H14
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  O24  H15  H16
CONECT      O24    2 C25  C21
CONECT      C21    3 O24  C20  C22
CONECT      C20    3 C21  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C18  H20
CONECT      C18    3 C19  C23  S17
CONECT      S17    4 C18  O65  O66  N16
CONECT      O65    1 S17
CONECT      O66    1 S17
CONECT      N16    3 C15  S17  H21
CONECT      C75    3 C15  O78  N76
CONECT      O78    1 C75
CONECT      N76    3 C75  O77  H22
CONECT      O77    2 N76  H23
CONECT     C131    4 C14 C132  H24  H25
CONECT     C132    4C131  N13  H26  H27
CONECT      N13    3 C12 C132  H28
CONECT      O70    1 C12
CONECT      C9     4 C10  N8   H29  H30
CONECT      N8     3 C7   C9   H31
CONECT      O68    1 C7
CONECT      C2     3 C1   C3   C34
CONECT      C34    3 C2   O67  N35
CONECT      O67    1 C34
CONECT      N35    3 C34  C36  H32
CONECT      C36    4 N35  C37  H33  H34
CONECT      C37    4 C36  C38  H35  H36
CONECT      C38    4 C37  C39  H37  H38
CONECT      C39    3 C38  O69  N40
CONECT      O69    1 C39
CONECT      N40    3 C39  C41  H39
CONECT      C41    4 N40  C42  H40  H41
CONECT      C42    4 C41  C43  H42  H43
CONECT      C43    4 C42  C44  H44  H45
CONECT      C44    4 C43  C71  N45  H46
CONECT      C71    3 C44  O74  N72
CONECT      O74    1 C71
CONECT      N72    3 C71  O73  H47
CONECT      O73    2 N72  H48
CONECT      N45    3 C44  S46  H49
CONECT      S46    4 N45  O63  O64  C47
CONECT      O63    1 S46
CONECT      O64    1 S46
CONECT      C47    3 S46  C52  C48
CONECT      C52    3 C47  C51  H50
CONECT      C51    3 C52  C50  H51
CONECT      C48    3 C47  C49  H52
CONECT      C49    3 C48  C50  H53
CONECT      C50    3 C51  C49  O53
CONECT      O53    2 C50  C54
CONECT      C54    4 O53  C55  H54  H55
CONECT      C55    3 C54  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  BR3  C58
CONECT      BR3    1 C57
CONECT      C60    3 C55  C59  H57
CONECT      C59    3 C60  BR4  C58
CONECT      BR4    1 C59
CONECT      C58    3 C57  C59  H58
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C29
CONECT      H13    1 C27
CONECT      H14    1 C31
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C20
CONECT      H18    1 C19
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 N16
CONECT      H22    1 N76
CONECT      H23    1 O77
CONECT      H24    1C131
CONECT      H25    1C131
CONECT      H26    1C132
CONECT      H27    1C132
CONECT      H28    1 N13
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 N8
CONECT      H32    1 N35
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 N40
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C42
CONECT      H44    1 C43
CONECT      H45    1 C43
CONECT      H46    1 C44
CONECT      H47    1 N72
CONECT      H48    1 O73
CONECT      H49    1 N45
CONECT      H50    1 C52
CONECT      H51    1 C51
CONECT      H52    1 C48
CONECT      H53    1 C49
CONECT      H54    1 C54
CONECT      H55    1 C54
CONECT      H56    1 C56
CONECT      H57    1 C60
CONECT      H58    1 C58
END   
HET    2IF            138
HETNAM     2IF ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)ph
HETNAM   2 2IF enyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-
HETNAM   3 2IF oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benze
HETNAM   4 2IF ne-1,3-dicarboxamide
FORMUL      2IF    C52 H58 Br4 N8 O14 S2

RESIDUE   2IG     53
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      N5     3 C10  C13  C18
CONECT      C13    4 N5   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  C16
CONECT      C16    4 O1  H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 N5   C17  C19
CONECT      C19    3 C9   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    2IG             53
HETNAM     2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID
HETNAM   2 2IG INE-2,4-DIAMINE
FORMUL      2IG    C22 H25 N5 O1

RESIDUE   2IH     34
CONECT      C1     3 C5   N2   H1
CONECT      C5     3 C1   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   H3
CONECT      N2     3 C1   C3   C6
CONECT      C6     4 N2   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C16  C13
CONECT      C16    3 N12  N15  H16
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C16  C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    2IH             34
HETSYN     2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE
HETNAM     2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)
FORMUL      2IH    C12 H18 N4

RESIDUE   2IJ     55
CONECT      C2     3 C3   N1   O7
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   O9   N10
CONECT      C11    3 C12  C16  O7
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C11  C15  H4
CONECT      O17    2 C14  C18
CONECT      C19    3 C20  C18  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C24    4 C5   C25  C29  H9
CONECT      C27    4 C26  N28  H10  H11
CONECT      C30    3 N28  N31  H12
CONECT      N1     2 C2   C6
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C24  C4   C6
CONECT      C6     3 N1   C5   H14
CONECT      O7     2 C2   C11
CONECT      O9     1 C8
CONECT      N10    3 C8   H15  H16
CONECT      C18    3 O17  C19  C23
CONECT      C23    3 C22  C18  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C27  C25  H20  H21
CONECT      N28    3 C27  C30  C29
CONECT      C29    4 C24  N28  H22  H23
CONECT      N31    2 C30  H24
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 N10
CONECT      H16    1 N10
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 N31
END   
HET    2IJ             55
HETNAM     2IJ 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxy
HETNAM   2 2IJ phenoxy)pyridine-3-carboxamide
FORMUL      2IJ    C24 H24 N4 O3

RESIDUE   2IK     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C29
CONECT      N11    2 C12  C16
CONECT      C12    3 N11  N12  C13
CONECT      N12    3 C12 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C29    4 C6   C28  N29  H29
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  C18
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C2   C18 H191 H192
CONECT      N21    2 C22  C26
CONECT      C22    3 N21  N22  C23
CONECT      N22    3 C22 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N21  C25  C28
CONECT      C27    4 C24 H271 H272 H273
CONECT      C28    4 C29  C26 H281 H282
CONECT      N29    3 C29 H291 H292
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 C15
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    2IK             54
HETNAM     2IK 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)e
HETNAM   2 2IK thyl]phenyl}ethyl]-4-methylpyridin-2-amine
FORMUL      2IK    C22 H27 N5

RESIDUE   2IL     80
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C15
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     1 C15
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 O3   O4   C16
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    2IL             80
HETNAM     2IL (3R)-3-(dodecanoyloxy)tetradecanoic acid
FORMUL      2IL    C26 H50 O4

RESIDUE   2IM     17
CONECT      N2     2 C1   HN2
CONECT      C1     3 N2   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C3   H51  H52
CONECT      C3     4 C5   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    2IM             17
HETNAM     2IM PIPERIDIN-2-IMINE
FORMUL      2IM    C5 H10 N2

RESIDUE   2IN     56
CONECT      N4     3 C18 HN41 HN42
CONECT      N5     2 C18  HN5
CONECT      C18    3 N4   N5   C14
CONECT      C14    3 C18  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  H12
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 C17  N3  H111 H112
CONECT      N3     3 C11  C10  HN3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  N2   H81  H82
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O4   C5
CONECT      O4     1 C7
CONECT      C5     4 C7   C6   N1   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   HO3
CONECT      N1     3 C5   S1   HN1
CONECT      S1     4 N1   O2   O1   C1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C1     4 S1   C4   H11 H12A
CONECT      C4     3 C1   C3   C19
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C21  H2
CONECT      C21    3 C2   C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C4   C20  H19
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    2IN             56
HETNAM     2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN
HETNAM   2 2IN ZYL}GLYCINAMIDE
FORMUL      2IN    C20 H25 N5 O5 S1

RESIDUE   2IO     38
CONECT      C1     4 C2   H3   H2   H1
CONECT      C10    4 C9   H17  H16  H18
CONECT      C11    4 C9   H19  H20  H21
CONECT      C12    3 C5   N2   O2
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H6   H5   H7
CONECT      C4     4 C2   C5   H9   H8
CONECT      C5     4 C12  C4   N1   H10
CONECT      C6     3 C7   N1   O1
CONECT      C7     4 C6   C8   N2   H12
CONECT      C8     4 C7   C9   H14  H13
CONECT      C9     4 C10  C11  C8   H15
CONECT      N1     3 C5   C6   H11
CONECT      N2     3 C12  C7   H22
CONECT      O1     1 C6
CONECT      O2     1 C12
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H17    1 C10
CONECT      H16    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C3
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H10    1 C5
CONECT      H12    1 C7
CONECT      H14    1 C8
CONECT      H13    1 C8
CONECT      H15    1 C9
CONECT      H11    1 N1
CONECT      H22    1 N2
END   
HET    2IO             38
HETSYN     2IO cyclo(L-Leu-L-Leu); Leucinimid; 2,5-Piperazinedione, 3,
HETSYN   2 2IO 6-bis(2-methylpropyl); 137006
HETNAM     2IO (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
FORMUL      2IO    C12 H22 N2 O2

RESIDUE   2IP     34
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1  HO12
CONECT      O13    2 P1  HO13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    2IP             34
HETNAM     2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE
FORMUL      2IP    C6 H14 O12 P2

RESIDUE   2IQ     28
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    H1   H2
CONECT      N      3 CA   CG   H3
CONECT      CG     4 N    CD   H5   H6
CONECT      CD     4 CG   CE   H7   H8
CONECT      CE     4 CD   CZ   H9   H10
CONECT      CZ     4 CE   CH   H11  H12
CONECT      CH     4 CZ   CT   H13  H14
CONECT      CT     4 CH   H15  H16  H17
CONECT      O1     2 C    H18
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 CD
CONECT      H8     1 CD
CONECT      H9     1 CE
CONECT      H10    1 CE
CONECT      H11    1 CZ
CONECT      H12    1 CZ
CONECT      H13    1 CH
CONECT      H14    1 CH
CONECT      H15    1 CT
CONECT      H16    1 CT
CONECT      H17    1 CT
CONECT      H18    1 O1
END   
HET    2IQ             28
HETNAM     2IQ 2-(hexylamino)ethanoic acid
FORMUL      2IQ    C8 H17 N O2

RESIDUE   2IR     79
CONECT      C11    3 N12  N41  O10
CONECT      C13    3 C14  C39  N12
CONECT      C14    3 C13  C15  N28
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C04 H021
CONECT      C03    4 C02 H033 H031 H032
CONECT      C04    3 C02  C05  C42
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07 H081 H082 H083
CONECT      C09    3 C07  C42  O10
CONECT      C15    3 C14  C16  N26
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20  C24
CONECT      C20    4 C19  F21  F22  F23
CONECT      C24    3 C19  C25 H241
CONECT      C25    3 C16  C24 H251
CONECT      C27    3 N26  N28 H271
CONECT      C29    4 C30  C38  N28 H291
CONECT      C30    4 C29  N31 H301 H302
CONECT      C32    4 C33  N31 H322 H321
CONECT      C33    4 C32  N34 H332 H331
CONECT      C35    4 N34 H351 H353 H352
CONECT      C36    4 N34 H363 H361 H362
CONECT      C37    4 C38  N31 H372 H371
CONECT      C38    4 C29  C37 H382 H381
CONECT      C39    3 C13  C40 H391
CONECT      C40    3 C39  N41 H401
CONECT      C42    3 C04  C09 H421
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      N12    2 C11  C13
CONECT      N26    2 C15  C27
CONECT      N28    3 C14  C27  C29
CONECT      N31    3 C30  C32  C37
CONECT      N34    3 C33  C35  C36
CONECT      N41    2 C11  C40
CONECT      O10    2 C11  C09
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H033    1 C03
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H363    1 C36
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H421    1 C42
END   
HET    2IR             79
HETNAM     2IR N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)p
HETNAM   2 2IR henoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H
HETNAM   3 2IR -imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
FORMUL      2IR    C32 H37 F3 N6 O1

RESIDUE   2IT     17
CONECT      OAC    2 CAJ  H1
CONECT      CAJ    3 OAC  OAE  CAI
CONECT      OAE    1 CAJ
CONECT      CAI    3 CAJ  NAA  CAG
CONECT      NAA    2 CAI  H3
CONECT      CAG    4 CAI  CAF  H6   H7
CONECT      CAF    4 CAG  CAH  H8   H9
CONECT      CAH    3 CAF  OAB  OAD
CONECT      OAB    2 CAH  H10
CONECT      OAD    1 CAH
CONECT      H1     1 OAC
CONECT      H3     1 NAA
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 OAB
END   
HET    2IT             17
HETNAM     2IT (2Z)-2-iminopentanedioic acid
FORMUL      2IT    C5 H7 N1 O4

RESIDUE   2IU     56
CONECT      C10    3 C11  C9   H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C12    3 C13  C11  O14
CONECT      C14    3 C13  C15  H4
CONECT      C16    3 C15  C11  H5
CONECT      N      3 C2   C5   C8
CONECT      C      4 O    C1   C3   H6
CONECT      O      2 C    H7
CONECT      C1     4 C    C2   H8   H9
CONECT      C11    3 C10  C12  C16
CONECT      C2     4 N    C1   O1   H10
CONECT      C3     4 C    C4   O1   H11
CONECT      C4     4 C3   O2   H12  H13
CONECT      C5     3 N    C6   H14
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N1   O12
CONECT      C8     3 N    N1   O13
CONECT      C9     3 C10  C6   O14
CONECT      N1     3 C7   C8   H15
CONECT      O1     2 C2   C3
CONECT      O10    2 P2   H16
CONECT      O11    1 P2
CONECT      O12    1 C7
CONECT      O13    1 C8
CONECT      O14    2 C12  C9
CONECT      O2     2 C4   P
CONECT      O3     1 P
CONECT      O4     2 P    H17
CONECT      O5     2 P    P1
CONECT      O6     1 P1
CONECT      O7     2 P1   H18
CONECT      O8     2 P1   P2
CONECT      O9     2 P2   H19
CONECT      P      4 O2   O3   O4   O5
CONECT      P1     4 O5   O6   O7   O8
CONECT      P2     4 O10  O11  O8   O9
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C
CONECT      H7     1 O
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 N1
xxCONECT      H16    1 O10
xxCONECT      H17    1 O4
xxCONECT      H18    1 O7
xxCONECT      H19    1 O9
END   
HET    2IU             56
HETSYN     2IU BFdUTP
HETNAM     2IU [[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanyli
HETNAM   2 2IU dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi
HETNAM   3 2IU danyl-phosphoryl] phosphono hydrogen phosphate
FORMUL      2IU    C17 H19 N2 O15 P3

RESIDUE   2IW     53
CONECT      C1     4 C2   C3   C4   H1
CONECT      N1     3 C4   C5   C23
CONECT      O1     1 C4
CONECT      C2     4 C1   C7   C8   H2
CONECT      N2     2 C15  C16
CONECT      O2     1 C5
CONECT      C3     4 C1   C5   C6   H3
CONECT      N3     3 C10  C11  HN3
CONECT      O3     1 C11
CONECT      C4     3 C1   N1   O1
CONECT      C5     3 N1   O2   C3
CONECT      C6     4 C3   C8   C9   H6
CONECT      C7     3 C2   C9   H7
CONECT      C8     4 C2   C6   H8   H8A
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 N3   C15  C19
CONECT      C11    3 N3   O3   C26
CONECT      C12    3 C13  C16  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 N2   C10  C14
CONECT      C16    3 N2   C12  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C10  C18  H19
CONECT      C20    4 C13  H20 H20A H20B
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N1   C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C11  C21  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    2IW             53
HETSYN     2IW IWR-2
HETNAM     2IW 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H
HETNAM   2 2IW -4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)ben
HETNAM   3 2IW zamide
FORMUL      2IW    C26 H21 N3 O3

RESIDUE   2IX     82
CONECT      C10    3 C04  C09  C11
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  N37
CONECT      C15    4 C16  N14 H151 H152
CONECT      C21    4 N20 H212 H213 H211
CONECT      C22    3 C23  N20  O33
CONECT      C24    4 C23  C25 H242 H241
CONECT      C28    3 C27  C29 H281
CONECT      C02    3 N01  N03  N08
CONECT      C04    3 C10  C05  N03
CONECT      C05    4 C04  F06  F07 H051
CONECT      C09    3 C10  N08 H091
CONECT      C11    3 C10  N12  N45
CONECT      C16    4 C15  N17 H161 H162
CONECT      C18    3 C19  N17  O34
CONECT      C19    4 C18  N20 H192 H191
CONECT      C23    4 C22  C24  C32 H231
CONECT      C25    4 C24  N26 H252 H251
CONECT      C27    3 C28  N26  O30
CONECT      C29    3 C28 H292 H291
CONECT      C31    4 C32  N26 H311 H312
CONECT      C32    4 C23  C31 H321 H322
CONECT      C35    4 C36  N17 H352 H351
CONECT      C36    4 C35  N14 H362 H361
CONECT      C38    3 N37  N39  N45
CONECT      C40    4 C41  N39 H401 H402
CONECT      C41    4 C40  O42 H411 H412
CONECT      C43    4 C44  O42 H431 H432
CONECT      C44    4 C43  N39 H441 H442
CONECT      F06    1 C05
CONECT      F07    1 C05
CONECT      N01    3 C02 H012 H011
CONECT      N03    2 C02  C04
CONECT      N08    2 C02  C09
CONECT      N14    3 C13  C15  C36
CONECT      N17    3 C16  C18  C35
CONECT      N20    3 C21  C22  C19
CONECT      N26    3 C25  C27  C31
CONECT      N37    2 C13  C38
CONECT      N39    3 C38  C40  C44
CONECT      N45    2 C11  C38
CONECT      O30    1 C27
CONECT      O33    1 C22
CONECT      O34    1 C18
CONECT      O42    2 C41  C43
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H012    1 N01
CONECT     H011    1 N01
END   
HET    2IX             82
HETNAM     2IX N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6
HETNAM   2 2IX -(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-
HETNAM   3 2IX oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxa
HETNAM   4 2IX mide
FORMUL      2IX    C28 H37 F2 N11 O4

RESIDUE   2IY     24
CONECT      C9     3 C10  C8   H1
CONECT      C5     3 C2   C6   C10
CONECT      C2     3 C5   C3   N1
CONECT      C4     2 C3   N2
CONECT      C6     3 C5   C7   H2
CONECT      C3     3 C2   C4   C1
CONECT      C7     3 C6   C8   H3
CONECT      N      3 C1   N1   H4
CONECT      C      4 S    H5   H6   H7
CONECT      C1     3 C3   N    S
CONECT      C10    3 C9   C5   H8
CONECT      C8     3 C9   C7   CL
CONECT      N1     2 C2   N
CONECT      N2     1 C4
CONECT      S      2 C    C1
CONECT      CL     1 C8
CONECT      H1     1 C9
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 N
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C10
END   
HET    2IY             24
HETNAM     2IY 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-ca
HETNAM   2 2IY rbonitrile
FORMUL      2IY    C11 H8 Cl N3 S

RESIDUE   2J0     76
CONECT      C14    3 C13  C18  C39
CONECT      C13    3 C14  N4   C15
CONECT      N4     2 C13  C7
CONECT      C7     3 N4   C8   C6
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  N1   H12
CONECT      C10    3 C8   N1   C1
CONECT      N1     3 C12  C10  RU
CONECT      C18    3 C14  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C13  C16  N3
CONECT      N3     2 C15  C6
CONECT      C6     3 C7   N3   C5
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C10  C5   N2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N2   H2
CONECT      N2     3 C1   C2   RU
CONECT      N12    3 RU   C36  C38
CONECT      C36    3 N12  C29  C35
CONECT      C38    3 N12  C37  H38
CONECT      N5     3 RU   C20  C19
CONECT      C20    3 N5   C21  H20
CONECT      C21    3 C20  N6   H21
CONECT      N6     2 C21  C22
CONECT      C19    3 N5   C22  C26
CONECT      C22    3 N6   C19  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N7   C26
CONECT      N7     2 C25  C27
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 C27  N8   H28
CONECT      C26    3 C19  C25  N8
CONECT      N8     3 RU   C28  C26
CONECT      N9     3 RU   C29  C30
CONECT      C29    3 C36  N9   C32
CONECT      C30    3 N9   C31  H30
CONECT      C31    3 C30  N10  H31
CONECT      N10    2 C31  C32
CONECT      C32    3 C29  N10  C33
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C36  C34  N11
CONECT      N11    2 C35  C37
CONECT      C37    3 C38  N11  H37
CONECT      C39    4 C14 H392  H39 H391
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H38    1 C38
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H392    1 C39
CONECT      H39    1 C39
CONECT     H391    1 C39
END   
HET    2J0             76
HETNAM     2J0 (10-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~
HETNAM   2 2J0 ,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10
HETNAM   3 2J0 ~)]ruthenium(2+)
FORMUL      2J0    C39 H24 N12 Ru1 2+

RESIDUE   2J1     29
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   C7   C5
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C9   C5   H8   H9
CONECT      C5     3 C6   C10  N
CONECT      N      3 C5   C4   H10
CONECT      C4     3 C3   N    C11
CONECT      C11    3 C4   C12  H11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C12  O2   O1
CONECT      O2     2 C13  H12
CONECT      O1     1 C13
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N
CONECT      H11    1 C11
CONECT      H12    1 O2
END   
HET    2J1             29
HETNAM     2J1 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic a
HETNAM   2 2J1 cid
FORMUL      2J1    C13 H12 Cl1 N1 O2

RESIDUE   2J2     29
CONECT      C4     3 C5   C9   N
CONECT      C5     3 C4   C6   C2
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C10    3 O1   O    C9
CONECT      O1     2 C10  H7
CONECT      O      1 C10
CONECT      C9     4 C4   C8   C10  H8
CONECT      C2     3 C5   C1   C3
CONECT      C1     3 C2   C    H9
CONECT      N      3 C4   C3   H10
CONECT      C3     3 C2   N    C11
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C    H12
CONECT      C      3 C1   C12  CL
CONECT      CL     1 C
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 O1
CONECT      H8     1 C9
CONECT      H9     1 C1
CONECT      H10    1 N
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    2J2             29
HETNAM     2J2 (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxy
HETNAM   2 2J2 lic acid
FORMUL      2J2    C13 H12 Cl1 N1 O2

RESIDUE   2J3     33
CONECT      O1     2 C3   H1
CONECT      O2     2 C4   C5
CONECT      C3     4 O1   C4   C16  H2
CONECT      O3     2 C6   C7
CONECT      C4     4 O2   C3   H3   H4
CONECT      O4     2 C8   H5
CONECT      C5     4 O2   C15  C6   H6
CONECT      C16    4 C3   H7   H8   H9
CONECT      C15    4 C5   H10  H11  H12
CONECT      C6     4 O3   C5   H13  H14
CONECT      C7     4 O3   C14  C8   H15
CONECT      C14    4 C7   H16  H17  H18
CONECT      C8     4 O4   C7   H19  H20
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 O4
CONECT      H6     1 C5
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C8
CONECT      H20    1 C8
END   
HET    2J3             33
HETNAM     2J3 (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}p
HETNAM   2 2J3 ropan-1-ol
FORMUL      2J3    C9 H20 O4

RESIDUE   2J4     26
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 O5   C2   S1   H1
CONECT      S1     2 C1   C7
CONECT      N2     2 C2   C7
CONECT      C7     3 S1   N2   N1
CONECT      N1     3 C7   H1N  H2N
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      H1N    1 N1
CONECT      H2N    1 N1
END   
HET    2J4             26
HETNAM     2J4 (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-t
HETNAM   2 2J4 etrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
FORMUL      2J4    C7 H12 N2 O4 S1

RESIDUE   2J5     30
CONECT      C4     3 N    C3   H1
CONECT      C5     3 N1   C1   N
CONECT      C6     4 N1   C7   H2   H3
CONECT      N1     3 C5   C6   H4
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  O
CONECT      O      2 C12  H9
CONECT      C1     3 C5   C    C2
CONECT      C      4 C1   H10  H11  H12
CONECT      N      2 C4   C5
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 O
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C3
CONECT      H14    1 C2
END   
HET    2J5             30
HETNAM     2J5 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol
FORMUL      2J5    C13 H14 N2 O1

RESIDUE   2J6     35
CONECT      C9     3 C10  C8   C14
CONECT      C2     3 C1   C3   H1
CONECT      C10    3 C9   C11  H2
CONECT      C4     3 N5   C3   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   H3
CONECT      C1     3 C2   C6   H4
CONECT      C3     3 C2   C4   C17
CONECT      N7     3 C4   C8   H5
CONECT      C8     4 C9   N7   H6   H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  F16
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C9   C13  O15
CONECT      O15    2 C14  H10
CONECT      F16    1 C12
CONECT      C17    3 C3   N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  N22  H13
CONECT      N22    2 C17  C21
CONECT      H1     1 C2
CONECT      H2     1 C10
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 N7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 O15
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
END   
HET    2J6             35
HETNAM     2J6 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}meth
HETNAM   2 2J6 yl)phenol
FORMUL      2J6    C16 H13 F1 N4 O1

RESIDUE   2J7     42
CONECT      C7     4 N8   C5   H1   H2
CONECT      N8     3 C7   C9   H3
CONECT      C9     3 N8   C10  N14
CONECT      C2     3 C1   C3   H4
CONECT      C10    3 C9   C11  H5
CONECT      C4     3 C3   C5   O24
CONECT      C6     3 C1   C5   H6
CONECT      C1     3 C2   C6   H7
CONECT      C3     3 C2   C4   H8
CONECT      C5     3 C7   C4   C6
CONECT      C11    3 C10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  H9
CONECT      N14    2 C9   C13
CONECT      N15    3 C11  C16  H10
CONECT      C16    4 N15  C17  H11  H12
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  H17
CONECT      O24    2 C4   H18
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 N8
CONECT      H4     1 C2
CONECT      H5     1 C10
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C13
CONECT      H10    1 N15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 O23
CONECT      H18    1 O24
END   
HET    2J7             42
HETNAM     2J7 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
FORMUL      2J7    C18 H18 N4 O2

RESIDUE   2J8     66
CONECT      SE1    2 C05  C07
CONECT      SE2    2 C12  C14
CONECT      SE3    2 C19  C21
CONECT      C01    3 C02  C21  N22
CONECT      C02    3 C01  N03  O25
CONECT      N03    3 C02  C04 HN03
CONECT      C04    4 N03  C05  C28  H04
CONECT      C05    3 SE1  C04  N24
CONECT      C07    3 SE1  C08  H07
CONECT      C08    3 C07  C09  N24
CONECT      C09    3 C08  N10  O26
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C31  H11
CONECT      C12    3 SE2  C11  N23
CONECT      C14    3 SE2  C15  H14
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  N17  O27
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  C34  H18
CONECT      C19    3 SE3  C18  N22
CONECT      C21    3 SE3  C01  H21
CONECT      N22    2 C01  C19
CONECT      N23    2 C12  C15
CONECT      N24    2 C05  C08
CONECT      O25    1 C02
CONECT      O26    1 C09
CONECT      O27    1 C16
CONECT      C28    4 C04  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C31    4 C11  C32  C33  H31
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C18  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT     HN03    1 N03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    2J8             66
HETSYN     2J8 cyclic-tris-(S)-valineselenazole; QZ59-SSS
HETNAM     2J8 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena
HETNAM   2 2J8 -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,
HETNAM   3 2J8 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,
HETNAM   4 2J8 9,16-trione
FORMUL      2J8    C24 H30 N6 O3 Se3

RESIDUE   2J9     27
CONECT      CAG    4 CAH  CAN  H1   H2
CONECT      CAH    4 CAG  CAN  H3   H4
CONECT      CAN    4 CAG  CAH  NAO  H5
CONECT      NAO    3 CAN  CAI  CAL
CONECT      CAI    4 NAO  NAJ  H6   H7
CONECT      NAJ    3 CAI  SAP  H8
CONECT      SAP    4 NAJ  OAA  OAB  CAM
CONECT      OAA    1 SAP
CONECT      OAB    1 SAP
CONECT      CAM    3 SAP  CAL  CAF
CONECT      CAL    3 NAO  CAM  CAE
CONECT      CAE    3 CAL  CAD  H9
CONECT      CAD    3 CAE  CAK  H10
CONECT      CAK    3 CAD  FAC  CAF
CONECT      FAC    1 CAK
CONECT      CAF    3 CAM  CAK  H11
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 NAJ
CONECT      H9     1 CAE
CONECT      H10    1 CAD
CONECT      H11    1 CAF
END   
HET    2J9             27
HETNAM     2J9 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadi
HETNAM   2 2J9 azine 1,1-dioxide
FORMUL      2J9    C10 H11 F1 N2 O2 S1

RESIDUE   2JA     29
CONECT      OAE    2 PAN  H1
CONECT      PAN    4 OAE  OAF  OAB  OAL
CONECT      OAF    1 PAN
CONECT      OAB    2 PAN  H2
CONECT      OAL    2 PAN  PAO
CONECT      PAO    4 OAL  OAG  OAC  CAK
CONECT      OAG    1 PAO
CONECT      OAC    2 PAO  H3
CONECT      CAK    4 PAO  CAI  H4   H5
CONECT      CAI    4 CAK  CAH  H6   H7
CONECT      CAH    3 CAI  CAM  H8
CONECT      CAM    3 CAH  CAA  CAJ
CONECT      CAA    4 CAM  H11  H12  H13
CONECT      CAJ    4 CAM  OAD  H14  H15
CONECT      OAD    2 CAJ  H16
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAB
xxCONECT      H3     1 OAC
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 OAD
END   
HET    2JA             29
HETNAM     2JA [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phos
HETNAM   2 2JA phinic acid
FORMUL      2JA    C6 H14 O7 P2

RESIDUE   2JC     16
CONECT      N      3 CA   C3   H1
CONECT      CA     4 N    C    H3   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C1     4 C3   H5   H6   H2
CONECT      C3     4 N    C1   H7   H8
CONECT      O1     2 C    H9
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CA
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 O1
CONECT      H2     1 C1
END   
HET    2JC             16
HETNAM     2JC N-ethylglycine
FORMUL      2JC    C4 H9 N1 O2

RESIDUE   2JD     27
CONECT      C16    3 O3   C17  O1
CONECT      O3     1 C16
CONECT      C17    4 C16  O4   C18  H15
CONECT      O4     2 C17  H16
CONECT      C18    4 C17  C19  C20  C21
CONECT      C19    4 C18  O2P  H17  H18
CONECT      C20    4 C18  H19  H20  H21
CONECT      C21    4 C18  H22  H23  H24
CONECT      P      4 O1P  O2P  O3P  OXT
CONECT      O1P    1 P
CONECT      O2P    2 C19  P
CONECT      O3P    2 P    H4
CONECT      H15    1 C17
CONECT      H16    1 O4
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      OXT    2 P    H27
xxCONECT      H27    1 OXT
xxCONECT      H4     1 O3P
CONECT      O1     2 C16  HXT
CONECT      HXT    1 O1
END   
HET    2JD             27
HETNAM     2JD (2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic ac
HETNAM   2 2JD id
FORMUL      2JD    C6 H13 O7 P1

RESIDUE   2JE     20
CONECT      C4     3 N3   C5   H1
CONECT      N3     3 C4   C2   H2
CONECT      C2     3 N3   N4   H3
CONECT      N4     2 C2   C5
CONECT      C5     3 C4   N4   C22
CONECT      O6     1 C22
CONECT      C22    3 C5   O6   S1
CONECT      S1     2 C22  C11
CONECT      C11    4 S1   C12  H5   H6
CONECT      C12    4 C11  N1   H7   H8
CONECT      N1     3 C12  H9   H4
CONECT      H1     1 C4
CONECT      H2     1 N3
CONECT      H3     1 C2
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N1
CONECT      H4     1 N1
END   
HET    2JE             20
HETNAM     2JE S-(2-aminoethyl) 1H-imidazole-4-carbothioate
FORMUL      2JE    C6 H9 N3 O1 S1

RESIDUE   2JF     44
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   OG   H5   H6
CONECT      OG     2 CB   C8
CONECT      C8     3 OG   O18  C9
CONECT      O18    1 C8
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  N12  H11  H12
CONECT      N12    3 C11  C13  H13
CONECT      C13    3 N12  O19  C14
CONECT      O19    1 C13
CONECT      C14    4 C13  O20  C15  H14
CONECT      O20    2 C14  H15
CONECT      C15    4 C14  C16  H16  H17
CONECT      C16    4 C15  C21  C17  H18
CONECT      C21    4 C16  H19  H20  H21
CONECT      C17    4 C16  H22  H23  H24
CONECT      C      3 CA   O    H25
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N12
CONECT      H14    1 C14
CONECT      H15    1 O20
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C
END   
HET    2JF             44
HETNAM     2JF (2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpen
HETNAM   2 2JF tanoyl]amino}butanoate
FORMUL      2JF    C13 H24 N2 O5

RESIDUE   2JG     30
CONECT      C8     3 C10  OG   O9
CONECT      C10    4 C8   C11  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      O      1 C
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  H9   H10  H11
CONECT      N      3 CA   H12  H13
CONECT      CA     4 N    CB   C    H15
CONECT      CB     4 CA   OG   H16  H17
CONECT      OG     2 C8   CB
CONECT      O9     1 C8
CONECT      C      3 O    CA   H18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N
CONECT      H13    1 N
CONECT      H15    1 CA
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 C
END   
HET    2JG             30
HETNAM     2JG (2S)-2-amino-3-oxopropyl hexanoate
FORMUL      2JG    C9 H17 N1 O3

RESIDUE   2JH     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C1   H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      C1     3 CA   O    O1
CONECT      O      1 C1
CONECT      CG     4 CB   CD1  CD2  H8
CONECT      CD1    4 CG   CE   H9   H10
CONECT      CD2    4 CG   CE   H11  H12
CONECT      CE     4 CD1  CD2  H13  H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CD1
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CE
CONECT      H14    1 CE
CONECT      O1     2 C1   H3
CONECT      H3     1 O1
END   
HET    2JH             23
HETNAM     2JH 3-cyclobutyl-L-alanine
FORMUL      2JH    C7 H13 N1 O2

RESIDUE   2JI     31
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C9   C15  H2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   N11
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   C3   H5
CONECT      C9     3 C14  C7   C10
CONECT      C10    3 C9   C13  N11
CONECT      C13    4 C10  H6   H7   H8
CONECT      C3     3 C4   C8   C2
CONECT      C1     4 C2   H9   H10  H11
CONECT      C15    3 C14  O16  O17
CONECT      C2     4 C3   C1   H12  H13
CONECT      N11    3 C6   C10  H14
CONECT      O16    1 C15
CONECT      O17    2 C15  H15
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 N11
CONECT      H15    1 O17
END   
HET    2JI             31
HETNAM     2JI (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid
FORMUL      2JI    C13 H15 N1 O2

RESIDUE   2JJ     24
CONECT      OAC    2 PAL  H1
CONECT      PAL    4 OAC  OAE  OAF  CAI
CONECT      OAE    1 PAL
CONECT      OAF    2 PAL  H2
CONECT      CAI    4 PAL  CAG  H3   H4
CONECT      CAG    4 CAI  CB   H5   H12
CONECT      CB     4 CAG  CA   H6   H13
CONECT      CA     4 CB   N    C    H7
CONECT      N      3 CA   H8   H9
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H11
CONECT      OXT    1 C
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAF
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H6     1 CB
CONECT      H7     1 CA
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 O
CONECT      H12    1 CAG
CONECT      H13    1 CB
END   
HET    2JJ             24
HETNAM     2JJ 5-phosphono-D-norvaline
FORMUL      2JJ    C5 H12 N1 O5 P1

RESIDUE   2JK     27
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   N1   C3
CONECT      N1     2 C1   C10
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H2
CONECT      C8     3 C9   CL2  C7
CONECT      CL2    4 C8   H3   H4   H5
CONECT      C7     3 C8   C6   H6
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    4 C6   H7   H8   H9
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   O3   C3
CONECT      O3     2 C4   H10
CONECT      C3     3 C1   C4   H11
CONECT      H1     1 O1
CONECT      H2     1 C9
CONECT      H3     1 CL2
CONECT      H4     1 CL2
CONECT      H5     1 CL2
CONECT      H6     1 C7
CONECT      H7     1 CL1
CONECT      H8     1 CL1
CONECT      H9     1 CL1
CONECT      H10    1 O3
CONECT      H11    1 C3
END   
HET    2JK             27
HETNAM     2JK 4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid
FORMUL      2JK    C12 H11 N1 O3

RESIDUE   2JL     46
CONECT      N      3 CA   CAO  H1
CONECT      CA     4 N    C    CB   H3
CONECT      CAF    3 CAG  CAI  H4
CONECT      CAG    3 CAF  CAJ  H5
CONECT      CAH    3 CAK  CAU  H6
CONECT      CAI    3 CAF  CAV  H7
CONECT      CAJ    3 CAG  CAX  H8
CONECT      CAK    3 CAH  CAY  H9
CONECT      CAL    3 CAM  CAV  H10
CONECT      CAM    3 CAL  CAW  H11
CONECT      CAN    3 CAU  CAW  H12
CONECT      CAO    4 N    CAP  H13  H14
CONECT      CAP    4 CAO  NAZ  H15  H16
CONECT      CAT    3 CAU  NAZ  OAC
CONECT      CAU    3 CAH  CAN  CAT
CONECT      CAV    3 CAI  CAL  CAX
CONECT      CAW    3 CAM  CAN  CAY
CONECT      CAX    3 CAJ  CAV  CAY
CONECT      CAY    3 CAK  CAW  CAX
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      NAZ    3 CAP  CAT  CB
CONECT      OAC    1 CAT
CONECT      CB     4 CA   NAZ  CG   H17
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   H18
CONECT      OXT    2 C    H19
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CB
CONECT      H18    1 OD2
CONECT      H19    1 OXT
END   
HET    2JL             46
HETNAM     2JL (2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dica
HETNAM   2 2JL rboxylic acid
FORMUL      2JL    C21 H18 N2 O5

RESIDUE   2JM     21
CONECT      C4     3 C5   C3   O2
CONECT      C5     3 C4   C6   BR8
CONECT      C6     3 C5   C1   H1
CONECT      C10    3 C11  N14  C3
CONECT      C13    3 BR1  C12  N14
CONECT      BR1    1 C13
CONECT      C12    3 C13  BR2  C11
CONECT      BR2    1 C12
CONECT      C11    3 C10  C12  BR3
CONECT      BR3    1 C11
CONECT      N14    3 C10  C13  H2
CONECT      C3     3 C4   C10  C2
CONECT      C2     3 C3   C1   H3
CONECT      O2     2 C4   H4
CONECT      BR8    1 C5
CONECT      C1     3 C6   C2   H5
CONECT      H1     1 C6
CONECT      H2     1 N14
CONECT      H3     1 C2
CONECT      H4     1 O2
CONECT      H5     1 C1
END   
HET    2JM             21
HETNAM     2JM 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
FORMUL      2JM    C10 H5 Br4 N1 O1

RESIDUE   2JN     25
CONECT      OAE    1 CAG
CONECT      CAG    3 OAE  CAQ  O1
CONECT      CAQ    4 CAG  CAA  NAC  CAO
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      NAC    3 CAQ  H4   H5
CONECT      CAO    4 CAQ  CAM  H7   H8
CONECT      CAM    4 CAO  CAK  H9   H10
CONECT      CAK    4 CAM  CAI  H11  H12
CONECT      CAI    4 CAK  H13  H14  H15
CONECT      O1     2 CAG  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAC
CONECT      H5     1 NAC
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 O1
END   
HET    2JN             25
HETNAM     2JN 2-methyl-D-norleucine
FORMUL      2JN    C7 H15 N1 O2

RESIDUE   2JP     30
CONECT      C6     3 C2   C10  H1
CONECT      C2     3 C6   C5   C1
CONECT      C5     3 C2   C7   H2
CONECT      C7     3 C5   C8   H3
CONECT      C8     3 C7   C3   H4
CONECT      C3     3 C8   C1   H5
CONECT      C1     3 C2   C3   C4
CONECT      C4     3 C1   N1   H6
CONECT      N1     2 C4   C10
CONECT      C10    3 C6   N1   N2
CONECT      N2     3 C10  C12  H7
CONECT      C12    3 N2   O2   C13
CONECT      O2     1 C12
CONECT      C13    4 C12  C11  H8   H9
CONECT      C11    4 C13  C9   H10  H11
CONECT      C9     3 C11  O3   O1
CONECT      O3     2 C9   H12
CONECT      O1     1 C9
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 N2
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 O3
END   
HET    2JP             30
HETNAM     2JP 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
FORMUL      2JP    C13 H12 N2 O3

RESIDUE   2JQ     34
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C16  O18  O19
CONECT      C20    4 C14  F21  F22  F23
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C11
CONECT      N03    3 C02  C04  H3
CONECT      C04    3 N03  C05  N10
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  N10
CONECT      C09    4 C08  H7   H8   H9
CONECT      N10    2 C04  C08
CONECT      C11    3 C02  C12  C16
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  C20
CONECT      C16    3 C15  C17  C11
CONECT      O18    1 C17
CONECT      O19    2 C17  H11
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 N03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H11    1 O19
END   
HET    2JQ             34
HETNAM     2JQ 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)
HETNAM   2 2JQ benzoic acid
FORMUL      2JQ    C15 H11 F3 N2 O3

RESIDUE   2JR     50
CONECT      CAH    4 CAI  CAR  H1   H2
CONECT      CAI    4 CAH  CAJ  H3   H4
CONECT      CAJ    4 CAI  CAT  H5   H6
CONECT      CAT    4 CAJ  CAS  H7   H8
CONECT      CAS    4 CAT  CAR  H9   H10
CONECT      CAR    4 CAH  CAS  NAU  CAQ
CONECT      NAU    3 CAR  CAV  CAW
CONECT      CAV    4 NAU  CAY  H12  H13
CONECT      CAY    4 CAV  CAX  H14  H15
CONECT      CAX    4 CAY  CAW  H16  H17
CONECT      CAW    4 NAU  CAX  H18  H19
CONECT      CAQ    3 CAR  SAP  CAG
CONECT      SAP    2 CAQ  CAO
CONECT      CAG    3 CAQ  NAF  H20
CONECT      NAF    2 CAG  CAO
CONECT      CAO    3 SAP  NAF  CAN
CONECT      CAN    3 CAO  CAM  CAE
CONECT      CAM    3 CAN  CAL  H21
CONECT      CAL    3 CAM  CAK  CAC
CONECT      CAK    3 CAL  CAA  H22
CONECT      CAA    3 CAK  NAB  H23
CONECT      NAB    3 CAA  CAC  H24
CONECT      CAC    3 CAL  NAB  CAD
CONECT      CAD    3 CAC  CAE  H25
CONECT      CAE    3 CAN  CAD  H26
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAW
CONECT      H19    1 CAW
CONECT      H20    1 CAG
CONECT      H21    1 CAM
CONECT      H22    1 CAK
CONECT      H23    1 CAA
CONECT      H24    1 NAB
CONECT      H25    1 CAD
CONECT      H26    1 CAE
END   
HET    2JR             50
HETNAM     2JR 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-
HETNAM   2 2JR 1H-indole
FORMUL      2JR    C21 H25 N3 S1

RESIDUE   2JT     67
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C20    4 C21  C19  H9   H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C24    4 C23  C25  H15  H16
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C09
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  C07  H17
CONECT      C05    4 C04  O06  H18  H19
CONECT      O06    2 C05  H20
CONECT      C07    4 C04  O08  H21  H22
CONECT      O08    2 C07  H23
CONECT      C09    4 C10  C02  H24  H25
CONECT      C11    4 C10  C12  H26  H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C14    4 C13  C15  H30  H31
CONECT      C16    4 C15  C17  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C20  C18  H36  H37
CONECT      C23    4 C22  C24  H38  H39
CONECT      C25    4 C24  H40  H41  H42
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 O06
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 O08
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 C25
END   
HET    2JT             67
HETSYN     2JT 2-Stearoylglycerol; 2-Monostearin
HETNAM     2JT 1,3-dihydroxypropan-2-yl octadecanoate
FORMUL      2JT    C21 H42 O4

RESIDUE   2JU     56
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N1   H9
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C5     3 C6   C4   C5M
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H11
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C5M    3 C5   N22  O21
CONECT      N22    3 C5M  C23  H12
CONECT      C23    4 N22  C24  H13  H14
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C30  C28
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C32  C28  H18
CONECT      C28    3 C29  C33  C27
CONECT      C27    3 C28  C26  H19
CONECT      C26    3 C27  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      O21    1 C5M
CONECT      O3'    2 C3'  H22
xxCONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 N3
CONECT      H12    1 N22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 O3'
CONECT      O3P    2 P    H1
xxCONECT      H1     1 O3P
END   
HET    2JU             56
HETNAM     2JU 2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'
HETNAM   2 2JU -(dihydrogen phosphate)
FORMUL      2JU    C21 H22 N3 O9 P1

RESIDUE   2JV     65
CONECT      C2     3 N1   N3   N2
CONECT      C5     3 C6   C4   N7
CONECT      C6     3 C5   O6   N1
CONECT      C4     3 C5   N9   N3
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H1
CONECT      N9     3 C4   C8   CAQ
CONECT      CAQ    4 N9   OAP  CAR  H2
CONECT      OAP    2 CAQ  CAU
CONECT      CAR    4 CAQ  CAT  H3   H4
CONECT      CAT    4 CAR  OAS  CAU  H5
CONECT      OAS    2 CAT  H6
CONECT      CAU    4 OAP  CAT  CAV  H7
CONECT      CAV    4 CAU  OAB  H8   H9
CONECT      OAB    2 CAV  PAD
CONECT      OAC    2 PAD  H10
CONECT      OAA    2 PAD  H11
CONECT      N1     3 C2   C6   H25
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   CBD  H13
CONECT      CBD    3 N2   CBC  CBE
CONECT      CBC    3 CBD  CAX  CBB
CONECT      CAX    3 CBC  CBG  CAY
CONECT      CBG    3 CAX  CBF  CBH
CONECT      CBF    3 CBG  CBE  H14
CONECT      CBE    3 CBD  CBF  H15
CONECT      CBB    3 CBC  CBA  H16
CONECT      CBA    3 CBB  CAZ  H17
CONECT      CAZ    3 CBA  CAY  CBM
CONECT      CAY    3 CAX  CAZ  CBJ
CONECT      CBM    3 CAZ  NAW  CBL
CONECT      NAW    3 CBM  H18  H19
CONECT      CBL    3 CBM  CBK  H20
CONECT      CBK    3 CBL  CBJ  H21
CONECT      CBJ    3 CAY  CBK  CBI
CONECT      CBI    3 CBJ  CBH  H22
CONECT      CBH    3 CBG  CBI  H23
CONECT      H1     1 C8
CONECT      H2     1 CAQ
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 CAT
CONECT      H6     1 OAS
CONECT      H7     1 CAU
CONECT      H8     1 CAV
CONECT      H9     1 CAV
xxCONECT      H10    1 OAC
xxCONECT      H11    1 OAA
CONECT      H13    1 N2
CONECT      H14    1 CBF
CONECT      H15    1 CBE
CONECT      H16    1 CBB
CONECT      H17    1 CBA
CONECT      H18    1 NAW
CONECT      H19    1 NAW
CONECT      H20    1 CBL
CONECT      H21    1 CBK
CONECT      H22    1 CBI
CONECT      H23    1 CBH
CONECT      OP3    2 PAD  H12
CONECT      H24    1 PAD
CONECT      H25    1 N1
xxCONECT      H12    1 OP3
END   
HET    2JV             65
HETNAM     2JV N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~
HETNAM   2 2JV 5~-phosphanyl)guanosine
FORMUL      2JV    C26 H25 N6 O7 P1

RESIDUE   2JW     49
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CAR  C6
CONECT      CAR    4 C5   H2   H3   H4
CONECT      C6     3 C5   N1   H5
CONECT      N1     3 C2   C6   CAJ
CONECT      CAJ    4 N1   OAF  CAI  H6
CONECT      OAF    2 CAJ  CAE
CONECT      CAI    4 CAJ  CAG  H7   H8
CONECT      CAG    4 CAI  OAH  CAE  H9
CONECT      OAH    2 CAG  CAB
CONECT      CAE    4 OAF  CAG  CAC  H10
CONECT      CAC    4 CAE  OAD  H11  H12
CONECT      OAD    2 CAC  CAB
CONECT      CAB    4 OAH  OAD  PAA  CAU
CONECT      PAA    4 CAB  OBA  OBC  OBB
CONECT      OBA    2 PAA  H13
CONECT      OBC    1 PAA
CONECT      OBB    2 PAA  H14
CONECT      CAU    3 CAB  CAV  CAZ
CONECT      CAV    3 CAU  CAW  H15
CONECT      CAW    3 CAV  CAX  H16
CONECT      CAX    3 CAW  NCA  CAY
CONECT      NCA    3 CAX  OCA  OCB
CONECT      OCA    1 NCA
CONECT      OCB    1 NCA
CONECT      CAY    3 CAX  CAZ  H17
CONECT      CAZ    3 CAU  CAY  H18
CONECT      H1     1 N3
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 C6
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAC
CONECT      H12    1 CAC
xxCONECT      H13    1 OBA
xxCONECT      H14    1 OBB
CONECT      H15    1 CAV
CONECT      H16    1 CAW
CONECT      H17    1 CAY
CONECT      H18    1 CAZ
END   
HET    2JW             49
HETNAM     2JW 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene
HETNAM   2 2JW ]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1
HETNAM   3 2JW H,3H)-dione
FORMUL      2JW    C17 H18 N3 O10 P1

RESIDUE   2JX     25
CONECT      C2     3 N3   S1   N6
CONECT      N3     3 C2   C4   H1
CONECT      S1     1 C2
CONECT      C4     3 N3   N5   C7
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   H2
CONECT      C7     4 C4   C8   O12  H3
CONECT      C8     4 C7   O9   H4   H5
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C16
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C7   C11
CONECT      C13    3 C11  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C10  C15  H9
CONECT      H1     1 N3
CONECT      H2     1 N6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
END   
HET    2JX             25
HETNAM     2JX 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3
HETNAM   2 2JX H-1,2,4-triazole-3-thione
FORMUL      2JX    C10 H9 N3 O2 S1

RESIDUE   2JY     26
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  CL1
CONECT      C04    3 C03  C05  CL2
CONECT      C05    3 C04  C06  O09
CONECT      C06    3 C01  C05  H3
CONECT      CL1    1 C03
CONECT      CL2    1 C04
CONECT      O09    2 C05  C10
CONECT      C10    4 O09  C11  H4   H5
CONECT      C11    3 C10  O12  C15
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  C16
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C11  C14  H7
CONECT      C16    3 C13  O17  O18
CONECT      O17    2 C16  H8
CONECT      O18    1 C16
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 O17
END   
HET    2JY             26
HETNAM     2JY 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid
FORMUL      2JY    C12 H8 Cl2 O4

RESIDUE   2JZ     64
CONECT      C4     3 C7   C3   H4
CONECT      C5     3 C8   C13  H5
CONECT      C6     3 C21  C3   H6
CONECT      C7     3 C4   C24  H7
CONECT      C8     3 C5   C18  H8
CONECT      C10    3 C20  C12  H10
CONECT      C13    3 C5   N29  H13
CONECT      C15    3 C20  C25  H15
CONECT      C17    4 C16  N33  H17 H17A
CONECT      C20    3 C10  C15  N35
CONECT      C21    3 C6   C24  C16
CONECT      C22    3 C11  C18  N29
CONECT      C24    3 C7   C21  F38
CONECT      C26    3 N30  N31  N33
CONECT      C28    3 N31  N32  N35
CONECT      C1     4 O36  H1   H1A  H1B
CONECT      C2     4 O37  H2   H2A  H2B
CONECT      C3     3 C4   C6   H3
CONECT      C9     3 C11  C19  H9
CONECT      C11    3 C22  C9   H11
CONECT      C12    3 C10  C23  H12
CONECT      C14    3 C18  C19  H14
CONECT      C16    4 C17  C21  H16 H16A
CONECT      C18    3 C8   C22  C14
CONECT      C19    3 C9   C14  N34
CONECT      C23    3 C12  C25  O36
CONECT      C25    3 C15  C23  O37
CONECT      C27    3 N30  N32  N34
CONECT      N29    2 C13  C22
CONECT      N30    2 C26  C27
CONECT      N31    2 C26  C28
CONECT      N32    2 C28  C27
CONECT      N33    3 C17  C26 HN33
CONECT      N34    3 C19  C27 HN34
CONECT      N35    3 C20  C28 HN35
CONECT      O36    2 C1   C23
CONECT      O37    2 C2   C25
CONECT      F38    1 C24
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN33    1 N33
CONECT     HN34    1 N34
CONECT     HN35    1 N35
END   
HET    2JZ             64
HETNAM     2JZ N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethy
HETNAM   2 2JZ l]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
FORMUL      2JZ    C28 H26 F1 N7 O2

RESIDUE   2K0     53
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   CL
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   C8   O1
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N    H2
CONECT      C10    3 C11  N1   N
CONECT      C11    3 C8   C10  C12
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  N1   H4
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  N2   H5
CONECT      C19    4 C20  C18  H6   H7
CONECT      C20    4 C19  N4   H8   H9
CONECT      C21    4 C22  N4   H10  H11
CONECT      C22    4 C21  C18  H12  H13
CONECT      CL     1 C2
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   O    H15  H16
CONECT      O      2 C6   H17
CONECT      C      3 C1   C5   H18
CONECT      O1     1 C7
CONECT      N1     2 C10  C14
CONECT      N      3 C9   C10  H19
CONECT      C17    3 C15  N3   H20
CONECT      N3     3 C17  N2   C18
CONECT      N2     2 C16  N3
CONECT      C18    4 C19  C22  N3   H21
CONECT      N4     3 C20  C21  H22
CONECT      H1     1 C1
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 O
CONECT      H18    1 C
CONECT      H19    1 N
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 N4
END   
HET    2K0             53
HETNAM     2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl
HETNAM   2 2K0 )-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methan
HETNAM   3 2K0 one
FORMUL      2K0    C23 H22 Cl1 N5 O2

RESIDUE   2K1     15
CONECT      O      1 C5
CONECT      C5     3 O    O1   C4
CONECT      O1     2 C5   H1
CONECT      C4     3 C5   C3   O2
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      O2     2 C4   C1
CONECT      C1     3 C2   O2   C
CONECT      C      4 C1   H4   H5   H6
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
END   
HET    2K1             15
HETNAM     2K1 5-methylfuran-2-carboxylic acid
FORMUL      2K1    C6 H6 O3

RESIDUE   2K2     73
CONECT      OAD    1 CAX
CONECT      CAX    3 OAD  NAU  CBB
CONECT      NAU    3 CAX  CAS  H29
CONECT      CAS    4 NAU  CBA  H1   H30
CONECT      CBA    3 CAS  CBB  CBG
CONECT      CBB    3 CAX  CBA  CBH
CONECT      CBH    3 CBB  CBC  CBI
CONECT      CBC    3 CBH  CAO  CBE
CONECT      CAO    3 CBC  CAI  H2
CONECT      CAI    3 CAO  CAK  H3
CONECT      CAK    3 CAI  CAQ  H4
CONECT      CAQ    3 CAK  CBE  H5
CONECT      CBE    3 CBC  CAQ  NBN
CONECT      NBM    3 CAB  CAY  CBL
CONECT      CBI    3 CBH  CBJ  NBN
CONECT      CBJ    3 CBI  CBG  NBO
CONECT      CBG    3 CBA  CBJ  CBD
CONECT      CBD    3 CBG  CAP  CBF
CONECT      CAP    3 CBD  CAJ  H6
CONECT      CAJ    3 CAP  CAL  H7
CONECT      CAL    3 CAJ  CAR  H8
CONECT      CAR    3 CAL  CBF  H9
CONECT      CBF    3 CBD  CAR  NBO
CONECT      NBN    3 CBE  CBI  CBK
CONECT      CBQ    4 CBP  CAC  OAW  NBO
CONECT      CBP    4 CBQ  OAV  CBL  H10
CONECT      OAV    2 CBP  CAA
CONECT      CAA    4 OAV  H11  H12  H13
CONECT      CAC    4 CBQ  H14  H15  H16
CONECT      OAW    2 CBQ  CBK
CONECT      CBK    4 NBN  OAW  CAT  H17
CONECT      CAT    4 CBK  CBL  H18  H19
CONECT      CAB    4 NBM  H20  H21  H22
CONECT      CAY    3 NBM  OAE  CAZ
CONECT      OAE    1 CAY
CONECT      CAZ    3 CAY  CAM  CAN
CONECT      CAM    3 CAZ  CAG  H23
CONECT      CAG    3 CAM  CAF  H24
CONECT      CAF    3 CAG  CAH  H25
CONECT      CAH    3 CAF  CAN  H26
CONECT      CAN    3 CAZ  CAH  H27
CONECT      NBO    3 CBJ  CBF  CBQ
CONECT      CBL    4 NBM  CBP  CAT  H28
CONECT      H1     1 CAS
CONECT      H2     1 CAO
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAQ
CONECT      H6     1 CAP
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAR
CONECT      H10    1 CBP
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CBK
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAM
CONECT      H24    1 CAG
CONECT      H25    1 CAF
CONECT      H26    1 CAH
CONECT      H27    1 CAN
CONECT      H28    1 CBL
CONECT      H29    1 NAU
CONECT      H30    1 CAS
END   
HET    2K2             73
HETSYN     2K2 N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,1
HETSYN   2 2K2 6-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h
HETSYN   3 2K2 ]cyclonon a[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-
HETSYN   4 2K2 N-methylbenzamide
HETNAM     2K2 PKC412
FORMUL      2K2    C35 H30 N4 O4

RESIDUE   2K3     22
CONECT      CAH    3 OAC  OAE  CAF
CONECT      OAC    2 CAH  HAC
CONECT      OAE    1 CAH
CONECT      CAF    4 CAH  CAI HAF1 HAF2
CONECT      CAI    3 CAF  CAG  OAD
CONECT      CAG    4 CAI  CAJ HAG1 HAG2
CONECT      CAJ    4 CAG  CAB  CAA  HAJ
CONECT      CAB    4 CAJ HAB1 HAB2 HAB3
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      OAD    1 CAI
CONECT      HAC    1 OAC
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    2K3             22
HETNAM     2K3 3-OXO-5-METHYLHEXANOIC ACID
FORMUL      2K3    C7 H12 O3

RESIDUE   2K4     16
CONECT      C5     3 C2   C9   H5
CONECT      C2     3 C5   N6   C1
CONECT      N6     3 C2   N7   H6
CONECT      N7     2 N6   C3
CONECT      C3     3 N7   C1   H3
CONECT      C1     3 C2   C3   C4
CONECT      C4     3 C1   C8   H4
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C5   C8   O10
CONECT      O10    2 C9   H10
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 O10
END   
HET    2K4             16
HETNAM     2K4 1H-INDAZOL-6-OL
FORMUL      2K4    C7 H6 N2 O1

RESIDUE   2K5     57
CONECT      C21    4 O2   H1   H2   H3
CONECT      O2     2 C21  C16
CONECT      C16    3 O2   C15  C17
CONECT      C15    3 C16  C14  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  O1   C19
CONECT      O1     2 C18  C20
CONECT      C20    4 O1   H6   H7   H8
CONECT      C19    3 C18  C14  H9
CONECT      C14    3 C15  C19  C13
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    3 C12  C10  N5
CONECT      C10    3 C11  C9   H14
CONECT      N5     3 C11  N6   H15
CONECT      N6     2 N5   C9
CONECT      C9     3 C10  N6   N4
CONECT      N4     3 C9   C8   H16
CONECT      C8     3 N4   C7   N3
CONECT      C7     3 C8   C6   H17
CONECT      C6     3 C7   N2   H18
CONECT      N2     2 C6   C5
CONECT      N3     2 C8   C5
CONECT      C5     3 N2   N3   N1
CONECT      N1     3 C5   C4   H19
CONECT      C4     4 N1   C3   H20  H21
CONECT      C3     3 C4   C2   O
CONECT      C2     3 C3   C1   H22
CONECT      O      2 C3   N
CONECT      N      2 O    C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H23  H24  H25
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C19
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C10
CONECT      H15    1 N5
CONECT      H16    1 N4
CONECT      H17    1 C7
CONECT      H18    1 C6
CONECT      H19    1 N1
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C2
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    2K5             57
HETNAM     2K5 N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}
HETNAM   2 2K5 -N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-
HETNAM   3 2K5 diamine
FORMUL      2K5    C22 H25 N7 O3

RESIDUE   2K6     31
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C7   H5
CONECT      C5     3 C2   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    3 C9   C11  O2
CONECT      C11    4 C10  H13  H14  H15
CONECT      C12    4 C8   C13  H16  H17
CONECT      C13    2 C12  N1
CONECT      N1     1 C13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      O2     1 C10
END   
HET    2K6             31
HETNAM     2K6 (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
FORMUL      2K6    C13 H15 N1 O2

RESIDUE   2K7     57
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O
CONECT      N6     3 C9   N5   H2
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   N4   N3
CONECT      C9     3 N6   C10  N4
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  N5
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C19    3 C14  C18  H11
CONECT      C20    4 O1   H12  H13  H14
CONECT      C21    4 O2   H15  H16  H17
CONECT      O2     2 C21  C17
CONECT      C17    3 C16  O2   C18
CONECT      C18    3 C19  C17  O1
CONECT      O1     2 C20  C18
CONECT      N5     2 N6   C11
CONECT      N4     3 C8   C9   H18
CONECT      C6     3 C7   N2   H19
CONECT      N2     2 C6   C5
CONECT      N3     2 C8   C5
CONECT      C5     3 N2   N3   N1
CONECT      N1     3 C5   C4   H20
CONECT      C4     4 C3   N1   H21  H22
CONECT      O      2 C3   N
CONECT      N      2 C1   O
CONECT      C      4 C1   H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 N4
CONECT      H19    1 C6
CONECT      H20    1 N1
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    2K7             57
HETNAM     2K7 N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}
HETNAM   2 2K7 -N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-
HETNAM   3 2K7 diamine
FORMUL      2K7    C22 H25 N7 O3

RESIDUE   2K8     24
CONECT      O6A    2 C6A  H1
CONECT      C6A    3 O6A  O6B  C6
CONECT      O6B    1 C6A
CONECT      C6     4 C6A  N5   C7   H2
CONECT      N5     3 C6   C4A  H3
CONECT      C4A    3 N5   C8A  C4
CONECT      C7     4 C6   N8   H4   H5
CONECT      N8     3 C7   C8A  H6
CONECT      C8A    3 C4A  N8   N1
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H7   H8
CONECT      N3     3 C2   C4   H9
CONECT      C4     3 C4A  N3   O4
CONECT      O4     1 C4
CONECT      H1     1 O6A
CONECT      H2     1 C6
CONECT      H3     1 N5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N8
CONECT      H7     1 N2
CONECT      H8     1 N2
CONECT      H9     1 N3
END   
HET    2K8             24
HETSYN     2K8 6-carboxy-5,6,7,8-tetrahydropterin
HETNAM     2K8 (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-car
HETNAM   2 2K8 boxylic acid
FORMUL      2K8    C7 H9 N5 O3

RESIDUE   2K9     34
CONECT      O1     1 C9
CONECT      C9     3 O1   C5   N2
CONECT      C5     3 C9   N3   N1
CONECT      N3     2 C5   C10
CONECT      C10    3 N3   C6   H1
CONECT      C6     3 C10  N1   H2
CONECT      N1     3 C5   C6   C1
CONECT      C1     3 N1   C2   C3
CONECT      N2     2 C9   C2
CONECT      C2     3 C1   N2   C4
CONECT      C4     3 C2   C8   C7
CONECT      C8     3 C4   C12  H3
CONECT      C12    3 C8   C14  H4
CONECT      C14    3 C12  C11  H5
CONECT      C11    3 C14  C7   C13
CONECT      C7     3 C4   C11  C3
CONECT      C3     3 C1   C7   H6
CONECT      C13    3 C11  C16  C15
CONECT      C16    3 C13  C18  H7
CONECT      C18    3 C16  C19  H9
CONECT      C19    3 C18  C17  H10
CONECT      C17    3 C19  C15  H11
CONECT      C15    3 C13  C17  H13
CONECT      H1     1 C10
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C3
CONECT      H7     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C17
CONECT      H13    1 C15
END   
HET    2K9             34
HETNAM     2K9 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
FORMUL      2K9    C19 H11 N3 O1

RESIDUE   2KA     20
CONECT      O7B    2 C7A  H1
CONECT      C7A    3 O7B  O7A  C7
CONECT      O7A    1 C7A
CONECT      C7     3 C7A  C5   C8
CONECT      C5     3 C7   C4   C6
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C8   C4   H3
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H4   H5
CONECT      N1     3 C2   C6   H6
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      H1     1 O7B
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 N1
END   
HET    2KA             20
HETNAM     2KA 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5
HETNAM   2 2KA -carboxylic acid
FORMUL      2KA    C7 H6 N4 O3

RESIDUE   2KB     85
CONECT      C4     4 C5   C1   H1   H2
CONECT      C5     4 C4   C6   C20  C9
CONECT      C6     4 C5   C7   C3   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C10    3 C11  C3   H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      C15    4 O19  C14  C16  H11
CONECT      C17    3 C16  C29  C12
CONECT      C20    4 C5   H12  H13  H14
CONECT      C21    4 C22  C9   C23  H15
CONECT      C22    4 C21  H16  H17  H18
CONECT      C24    4 C23  C25  H19  H20
CONECT      C26    4 C28  C25  O36  C27
CONECT      C28    4 C26  H21  H22  H23
CONECT      N35    1 C34
CONECT      C34    2 N35  C33
CONECT      C33    4 C34  C32  H24  H25
CONECT      C32    4 C33  C31  H26  H27
CONECT      C31    4 C32  O19  H28  H29
CONECT      O19    2 C15  C31
CONECT      C14    4 C13  C15  O30  H30
CONECT      O30    2 C14  H31
CONECT      C16    4 C15  C17  O18  H32
CONECT      O18    2 C16  H33
CONECT      C29    3 C17  H34  H35
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C10  C12  H36
CONECT      C3     3 C6   C10  C2
CONECT      C2     4 C3   C1   H37  H38
CONECT      C9     4 C5   C8   C21  H39
CONECT      C1     4 C4   C2   H40  H41
CONECT      C23    4 C21  C24  H42  H43
CONECT      C25    4 C24  C26  H44  H45
CONECT      O36    2 C26  H46
CONECT      C27    4 C26  H47  H48  H49
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C14
CONECT      H31    1 O30
CONECT      H32    1 C16
CONECT      H33    1 O18
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C11
CONECT      H37    1 C2
CONECT      H38    1 C2
CONECT      H39    1 C9
CONECT      H40    1 C1
CONECT      H41    1 C1
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 O36
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C27
END   
HET    2KB             85
HETNAM     2KB 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9
HETNAM   2 2KB ,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile
FORMUL      2KB    C31 H49 N1 O4

RESIDUE   2KC     50
CONECT      N1     3 C2   C6   C16
CONECT      C2     4 N1   C3   H28  H29
CONECT      C3     4 C2   C4   H30  H31
CONECT      C4     4 C3   C5   C25  N26
CONECT      C5     4 C4   C6   H32  H33
CONECT      C6     4 N1   C5   H34  H35
CONECT      N7     2 C8   N17
CONECT      C8     3 N7   N9   H36
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  N15
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H37
CONECT      C14    3 C13  N17  H38
CONECT      N15    3 C10  C18  H39
CONECT      C16    4 N1   C12  H40  H41
CONECT      N17    3 N7   C11  C14
CONECT      C18    3 N15  C19  C23
CONECT      C19    3 C18  C20  H42
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  H43
CONECT      C22    3 C21  C23 BR27
CONECT      C23    3 C18  C22  H44
CONECT      O24    2 C20  H45
CONECT      C25    4 C4   H46  H47  H48
CONECT      N26    3 C4   H49  H50
CONECT     BR27    1 C22
CONECT      H28    1 C2
CONECT      H29    1 C2
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C5
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 C8
CONECT      H37    1 C13
CONECT      H38    1 C14
CONECT      H39    1 N15
CONECT      H40    1 C16
CONECT      H41    1 C16
CONECT      H42    1 C19
CONECT      H43    1 C21
CONECT      H44    1 C23
CONECT      H45    1 O24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C25
CONECT      H49    1 N26
CONECT      H50    1 N26
END   
HET    2KC             50
HETNAM     2KC 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2
HETNAM   2 2KC ,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
FORMUL      2KC    C19 H23 Br1 N6 O1

RESIDUE   2KD     57
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 N01  C05  C10
CONECT      C07    3 C05  C08  H2
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C06  C09  H4
CONECT      C11    3 C02  O14  N15
CONECT      C12    3 C04  O23  O24
CONECT      C13    3 C08  C25  C29
CONECT      O14    1 C11
CONECT      N15    3 C11  C16  H5
CONECT      C16    4 N15  C17  C19  H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    3 C17  C30  C34
CONECT      C19    3 C16  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  H9   H10  H11
CONECT      O23    1 C12
CONECT      O24    2 C12  H12
CONECT      C25    3 C13  C26  H13
CONECT      C26    3 C25  C27  CL
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C13  C28  H16
CONECT      C30    3 C18  C31  H17
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  C33  O36
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C18  C33  H20
CONECT      CL     1 C26
CONECT      O36    2 C32  H21
CONECT      H1     1 C03
CONECT      H2     1 C07
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 N15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 O24
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 O36
END   
HET    2KD             57
HETNAM     2KD 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-metho
HETNAM   2 2KD xy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic ac
HETNAM   3 2KD id
FORMUL      2KD    C27 H21 Cl1 N2 O6

RESIDUE   2KE     73
CONECT      C18    3 C17  C19  H1
CONECT      C17    3 C18  C22  C14
CONECT      C15    3 N1   C14  O16
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C17  C21  H3
CONECT      C11    3 C6   C10  H4
CONECT      C34    3 C33  C35  H5
CONECT      C27    4 O23  C28  C29  H6
CONECT      C33    3 C34  C32  S37
CONECT      N1     3 C15  C30  H7
CONECT      N2     2 C3   C7
CONECT      C3     3 N2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C11  C5   C7
CONECT      C7     3 N2   C6   N12
CONECT      C8     3 C5   C9   H10
CONECT      C9     3 C8   C10  N13
CONECT      C10    3 C11  C9   H11
CONECT      N12    3 C7   H12  H13
CONECT      N13    3 C9   C14  H14
CONECT      C14    4 C17  C15  N13  H15
CONECT      O16    1 C15
CONECT      O23    2 C20  C27
CONECT      O24    2 C19  C25
CONECT      C25    4 O24  C26  H16  H17
CONECT      C26    4 C25  H18  H19  H20
CONECT      C28    4 C27  H21  H22  H23
CONECT      C29    4 C27  H24  H25  H26
CONECT      C30    4 N1   C31  H27  H28
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C33  C31  H29
CONECT      C35    3 C34  C36  H30
CONECT      C36    3 C31  C35  H31
CONECT      S37    4 C33  O38  O39  N40
CONECT      O38    1 S37
CONECT      O39    1 S37
CONECT      N40    3 S37  H32  H33
CONECT      H1     1 C18
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C11
CONECT      H5     1 C34
CONECT      H6     1 C27
CONECT      H7     1 N1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 N12
CONECT      H13    1 N12
CONECT      H14    1 N13
CONECT      H15    1 C14
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C32
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 N40
CONECT      H33    1 N40
END   
HET    2KE             73
HETNAM     2KE (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(
HETNAM   2 2KE propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
FORMUL      2KE    C29 H33 N5 O5 S1

RESIDUE   2KF     80
CONECT      C13    3 C17  C21  C12
CONECT      C18    3 C17  C19  O22
CONECT      C17    3 C13  C18  H1
CONECT      C19    3 C18  C20  O23
CONECT      C20    3 C19  C21  H2
CONECT      C21    3 C13  C20  H3
CONECT      C24    4 O23  C25  C26  H4
CONECT      C12    4 C13  N11  C14  H5
CONECT      C34    3 C33  C35  H6
CONECT      C27    4 O22  C28  H7   H8
CONECT      C33    3 C34  C32  H9
CONECT      C1     3 N2   C6   H10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N42
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H11
CONECT      C7     3 C4   C8   H12
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H14
CONECT      N11    3 C12  C9   H15
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C29  H16
CONECT      O22    2 C18  C27
CONECT      O23    2 C19  C24
CONECT      C25    4 C24  H17  H18  H19
CONECT      C26    4 C24  H20  H21  H22
CONECT      C28    4 C27  H23  H24  H25
CONECT      C29    4 N16  C30  H26  H27
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H28
CONECT      C32    3 C33  C31  H29
CONECT      C35    3 C34  C30  S36
CONECT      S36    4 C35  O37  O38  C39
CONECT      O37    1 S36
CONECT      O38    1 S36
CONECT      C39    4 S36  C40  C41  H30
CONECT      C40    4 C39  H31  H32  H33
CONECT      C41    4 C39  H34  H35  H36
CONECT      N42    3 C3   H37  H38
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C12
CONECT      H6     1 C34
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C33
CONECT      H10    1 C1
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 N11
CONECT      H16    1 N16
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 C41
CONECT      H36    1 C41
CONECT      H37    1 N42
CONECT      H38    1 N42
END   
HET    2KF             80
HETNAM     2KF (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(
HETNAM   2 2KF propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl
HETNAM   3 2KF ]ethanamide
FORMUL      2KF    C32 H38 N4 O5 S1

RESIDUE   2KG     46
CONECT      C1     3 C2   N4   O5
CONECT      C2     4 C1   C3   C6   C7
CONECT      C3     4 C2   C8   N4   H1
CONECT      C6     4 C2   H2   H3   H4
CONECT      C7     4 C2   H5   H6   H7
CONECT      C8     3 C3   C14  C10
CONECT      C11    3 C12  C10  H8
CONECT      C12    3 C11  C13  H9
CONECT      C15    3 C16  C9   H10
CONECT      C16    3 C15  C17  S22
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C9   H13
CONECT      O20    2 C21  C10
CONECT      C21    4 O20  H14  H15  H16
CONECT      C23    4 S22  H17  H18  H19
CONECT      O25    1 S22
CONECT      S22    4 C16  C23  O25  O24
CONECT      O24    1 S22
CONECT      C9     3 C15  C19  N4
CONECT      N4     3 C1   C3   C9
CONECT      O5     1 C1
CONECT      C14    3 C8   C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      C10    3 C8   C11  O20
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C14
CONECT      H21    1 C13
END   
HET    2KG             46
HETNAM     2KG (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfo
HETNAM   2 2KG nyl)phenyl]azetidin-2-one
FORMUL      2KG    C19 H21 N1 O4 S1

RESIDUE   2KH     45
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      N3A    3 PA   PB   H2
CONECT      O5'    2 PA   C5'
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H4
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H5
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C4'  C2'  O3'  H12
CONECT      O3'    2 C3'  H13
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H14
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H15
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H16
xxCONECT      H1     1 O2A
CONECT      H2     1 N3A
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O1G
xxCONECT      H5     1 O3G
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C6
CONECT      H15    1 N3
CONECT      H16    1 C5
END   
HET    2KH             45
HETNAM     2KH 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]
HETNAM   2 2KH amino}phosphoryl]uridine
FORMUL      2KH    C9 H16 N3 O14 P3

RESIDUE   2KJ     33
CONECT      OA2    1 C
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H13
CONECT      NH1    3 CZ   OH   H15
CONECT      OH     2 NH1  C2
CONECT      C2     4 OH   C1   H16  H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH2
CONECT      H15    1 NH1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    2KJ             33
HETNAM     2KJ N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
FORMUL      2KJ    C8 H18 N4 O3

RESIDUE   2KK     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   NZ   H11  H12
CONECT      NZ     3 CE   C02  H13
CONECT      O01    1 C02
CONECT      C02    3 NZ   O01  C04
CONECT      C04    3 C02  C05  C10
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C05  C07  H15
CONECT      C07    3 C06  F08  C09
CONECT      F08    1 C07
CONECT      C09    3 C07  C10  H16
CONECT      C10    3 C04  C09  H17
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 NZ
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C09
CONECT      H17    1 C10
CONECT      HXT    1 OXT
END   
HET    2KK             36
HETNAM     2KK N~6~-(4-fluorobenzoyl)-L-lysine
FORMUL      2KK    C13 H17 F1 N2 O3

RESIDUE   2KL     54
CONECT      O13    1 C12
CONECT      C12    3 O13  N14  C8
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C8     3 C12  S7   C9
CONECT      S7     2 C8   C6
CONECT      C9     3 C8   C5   H9
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 S7   C5   N3
CONECT      N3     2 C6   C2
CONECT      C2     3 N3   N11  N1
CONECT      N11    3 C2  H111 H112
CONECT      N1     2 C2   C4
CONECT      C4     3 C5   N1   C10
CONECT      C10    3 C4   C17  C21
CONECT      C17    3 C10  C18  H17
CONECT      C21    3 C10  CL1  C20
CONECT      CL1    1 C21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C17  C19  O24
CONECT      O24    2 C18  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C31
CONECT      C28    4 N27  C29 H281 H282
CONECT      C31    4 N27  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C28  C30 H291 H292
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    2KL             54
HETNAM     2KL 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phen
HETNAM   2 2KL yl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
FORMUL      2KL    C21 H23 Cl2 N5 O2 S1

RESIDUE   2KN     42
CONECT      C11    4 C10  H1   H2   H3
CONECT      C10    4 C11  N9   H4   H5
CONECT      N9     3 C10  C7   H6
CONECT      C7     3 N9   O8   C4
CONECT      O8     1 C7
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C17  C1
CONECT      C17    3 C2   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H9
CONECT      C20    4 N19  C21  H10  H11
CONECT      C21    4 C20  H12  H13  H14
CONECT      C1     3 C2   C6   H15
CONECT      C6     3 C5   C1   C12
CONECT      C12    3 C6   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H16
CONECT      C15    4 N14  C16  H17  H18
CONECT      C16    4 C15  H19  H20  H21
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 N9
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 N19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C1
CONECT      H16    1 N14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C16
END   
HET    2KN             42
HETNAM     2KN N,N',N''-triethylbenzene-1,3,5-tricarboxamide
FORMUL      2KN    C15 H21 N3 O3

RESIDUE   2KO    123
CONECT      C5     4 C6   O4   H1   H2
CONECT      C3     4 C2   O4   H3   H4
CONECT      C2     4 C3   O1   H5   H6
CONECT      C1     4 C5T  O1M  H7   H8
CONECT      C6     4 C5   O7   H9   H10
CONECT      C8     4 C9   O7   H11  H12
CONECT      C9     4 C8   O0A  H13  H14
CONECT      C11    4 C12  N1A  H15  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      C13    4 C14  N1C  H20  H21
CONECT      C14    4 C13  H22  H23  H24
CONECT      O1     2 C2   C7P
CONECT      O7P    1 C7P
CONECT      C7P    3 O1   O7P  C1P
CONECT      C1P    3 C7P  C2P  C6P
CONECT      C2P    3 C1P  C2C  C3P
CONECT      C2C    4 C2P  C1C  C2A  H62
CONECT      C1C    3 C2C  C6C  C4B
CONECT      C6C    3 C1C  C5C  H25
CONECT      C5C    3 C6C  C4C  H26
CONECT      C4C    3 C5C  N1C  C3C
CONECT      N1C    3 C13  C4C  C23
CONECT      C23    4 N1C  C24  H27  H28
CONECT      C24    4 C23  H29  H30  H31
CONECT      C3C    3 C4C  C4B  H32
CONECT      C4B    3 C1C  C3C  O1B
CONECT      O1B    2 C4B  C1A
CONECT      C1A    3 O1B  C6A  C2A
CONECT      C6A    3 C1A  C5A  H33
CONECT      C5A    3 C6A  N1A  C4A
CONECT      N1A    3 C11  C5A  C21
CONECT      C21    4 N1A  C22  H34  H35
CONECT      C22    4 C21  H36  H37  H38
CONECT      C4A    3 C5A  C3A  H39
CONECT      C3A    3 C4A  C2A  H40
CONECT      C2A    3 C2C  C1A  C3A
CONECT      C3P    3 C2P  C4P  H42
CONECT      C4P    3 C3P  C5P  H43
CONECT      C5P    3 C4P  C6P  H44
CONECT      C6P    3 C1P  C5P  H45
CONECT      O4     2 C5   C3
CONECT      O7     2 C6   C8
CONECT      O0A    2 C9   C0B
CONECT      C0B    4 O0A  C0C  H46  H47
CONECT      C0C    4 C0B  N3T  H48  H49
CONECT      N3T    3 C0C  C4T  N2T
CONECT      C4T    3 N3T  C5T  H50
CONECT      C5T    3 C1   C4T  N1T
CONECT      N1T    2 C5T  N2T
CONECT      N2T    2 N3T  N1T
CONECT      O1M    2 C1   C1M
CONECT      C1M    4 O1M  O5M  C2M  H51
CONECT      O5M    2 C1M  C5M
CONECT      C5M    4 O5M  C6M  C4M  H52
CONECT      C6M    4 C5M  O6M  H53  H54
CONECT      O6M    2 C6M  H55
CONECT      C4M    4 C5M  O4M  C3M  H56
CONECT      O4M    2 C4M  H57
CONECT      C3M    4 C4M  O3M  C2M  H58
CONECT      O3M    2 C3M  H59
CONECT      C2M    4 C1M  C3M  O2M  H60
CONECT      O2M    2 C2M  H61
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C6C
CONECT      H26    1 C5C
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C3C
CONECT      H33    1 C6A
CONECT      H34    1 C21
CONECT      H35    1 C21
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 C22
CONECT      H39    1 C4A
CONECT      H40    1 C3A
CONECT      H42    1 C3P
CONECT      H43    1 C4P
CONECT      H44    1 C5P
CONECT      H45    1 C6P
CONECT      H46    1 C0B
CONECT      H47    1 C0B
CONECT      H48    1 C0C
CONECT      H49    1 C0C
CONECT      H50    1 C4T
CONECT      H51    1 C1M
CONECT      H52    1 C5M
CONECT      H53    1 C6M
CONECT      H54    1 C6M
CONECT      H55    1 O6M
CONECT      H56    1 C4M
CONECT      H57    1 O4M
CONECT      H58    1 C3M
CONECT      H59    1 O3M
CONECT      H60    1 C2M
CONECT      H61    1 O2M
CONECT      H62    1 C2C
END   
HET    2KO            123
HETNAM     2KO 2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,
HETNAM   2 2KO 2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(
HETNAM   3 2KO diethylamino)-9H-xanthen-9-yl]benzoate
FORMUL      2KO    C45 H61 N5 O12

RESIDUE   2KP     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   NZ   H11  H12
CONECT      NZ     3 CE   C02  H13
CONECT      C02    3 NZ   O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C10
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C05  C07  H15
CONECT      C07    3 C06  BR   C09
CONECT      BR     1 C07
CONECT      C09    3 C07  C10  H16
CONECT      C10    3 C04  C09  H17
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 NZ
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C09
CONECT      H17    1 C10
CONECT      HXT    1 OXT
END   
HET    2KP             36
HETNAM     2KP N~6~-(4-bromobenzoyl)-L-lysine
FORMUL      2KP    C13 H17 Br1 N2 O3

RESIDUE   2KQ     97
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C36
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  O05  H7   H8
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    1 P06
CONECT      O08    2 P06  H9
CONECT      O09    2 P06  P10
CONECT      P10    4 O09  O11  O12  O13
CONECT      O11    1 P10
CONECT      O12    2 P10  H10
CONECT      O13    2 P10  C14
CONECT      C14    4 O13  C15  H11  H12
CONECT      C15    4 C14  O16  C30  H13
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  N18  C28  H14
CONECT      N18    3 C17  C19  C27
CONECT      C19    3 N18  N20  H15
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C27
CONECT      C22    3 C21  N23  N24
CONECT      N23    3 C22  H16  H17
CONECT      N24    2 C22  C25
CONECT      C25    3 N24  N26  H18
CONECT      N26    2 C25  C27
CONECT      C27    3 N18  C21  N26
CONECT      C28    4 C17  O29  C30  H19
CONECT      O29    2 C28  H20
CONECT      C30    4 C15  C28  O31  H21
CONECT      O31    2 C30  P32
CONECT      P32    4 O31  O33  O34  O35
CONECT      O33    1 P32
CONECT      O34    2 P32  H22
CONECT      O35    2 P32  H23
CONECT      C36    4 C02  O37  C38  H24
CONECT      O37    2 C36  H25
CONECT      C38    3 C36  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H26
CONECT      C41    4 N40  C42  H27  H28
CONECT      C42    4 C41  C43  H29  H30
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46  H31
CONECT      C46    4 N45  C47  H32  H33
CONECT      C47    4 C46  S48  H34  H35
CONECT      S48    2 C47  C49
CONECT      C49    4 S48  C50  O51  C52
CONECT      C50    4 C49  H36  H37  H38
CONECT      O51    2 C49  H39
CONECT      C52    4 C49  C53  H40  H41
CONECT      C53    3 C52  O54  O55
CONECT      O54    2 C53  H42
CONECT      O55    1 C53
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
xxCONECT      H9     1 O08
xxCONECT      H10    1 O12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 N23
CONECT      H17    1 N23
CONECT      H18    1 C25
CONECT      H19    1 C28
CONECT      H20    1 O29
CONECT      H21    1 C30
xxCONECT      H22    1 O34
xxCONECT      H23    1 O35
CONECT      H24    1 C36
CONECT      H25    1 O37
CONECT      H26    1 N40
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 N45
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 C50
CONECT      H37    1 C50
CONECT      H38    1 C50
CONECT      H39    1 O51
CONECT      H40    1 C52
CONECT      H41    1 C52
CONECT      H42    1 O54
END   
HET    2KQ             97
HETNAM     2KQ  (3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin
HETNAM   2 2KQ -9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-ox
HETNAM   3 2KQ idanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimet
HETNAM   4 2KQ hyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfa
HETNAM   5 2KQ nyl]-3-oxidanyl-butanoic acid
FORMUL      2KQ    C25 H42 N7 O19 P3 S1

RESIDUE   2KR     42
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  N04  N11
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  N09  H6
CONECT      N09    2 C08  C10
CONECT      C10    3 C05  N09  N11
CONECT      N11    3 C03  C10  C12
CONECT      C12    3 N11  C13  C25
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  C24
CONECT      N16    3 C15  C17  H9
CONECT      C17    3 N16  C18  N23
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H12  H13  H14
CONECT      C22    3 C20  N23  H15
CONECT      N23    2 C17  C22
CONECT      C24    3 C15  C25  H16
CONECT      C25    3 C12  C24  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 N16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
END   
HET    2KR             42
HETNAM     2KR N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5
HETNAM   2 2KR -methylpyridin-2-amine
FORMUL      2KR    C19 H17 N5 O1

RESIDUE   2KS     51
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     4 C1   C8   H1   H2
CONECT      C11    3 C14  C6   H3
CONECT      C12    3 C14  C7   H4
CONECT      C13    4 C8   C9   O15  H5
CONECT      C14    3 C11  C12  H6
CONECT      C16    4 C17  O15  H7   H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C19  C22  H11
CONECT      C21    3 C19  C23  H12
CONECT      C22    3 C20  C24  H13
CONECT      C23    3 C21  C24  H14
CONECT      C24    3 C22  C23  H15
CONECT      C4     4 C1   C9   H16  H17
CONECT      C5     4 C1   N10  H18  H19
CONECT      C6     3 C2   C11  H20
CONECT      C7     3 C2   C12  H21
CONECT      C8     4 C3   C13  H22  H23
CONECT      C9     4 C13  C4   H24  H25
CONECT      N10    3 C5   H26  H27
CONECT      O15    2 C13  C16
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 N10
CONECT      H27    1 N10
END   
HET    2KS             51
HETNAM     2KS 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyc
HETNAM   2 2KS lohexyl)methanamine
FORMUL      2KS    C22 H27 N1 O1

RESIDUE   2KT     13
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C3   O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O1
END   
HET    2KT             13
HETSYN     2KT 2-OXOBUTANOIC ACID
HETNAM     2KT 2-KETOBUTYRIC ACID
FORMUL      2KT    C4 H6 O3

RESIDUE   2KU     28
CONECT      C15    4 O12 H151 H152 H153
CONECT      C13    4 C12  O12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10 H111 H112
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      N10    3 C11  C6   H10
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      O12    2 C15  C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H8     1 C8
END   
HET    2KU             28
HETNAM     2KU N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE
FORMUL      2KU    C9 H13 N5 O1

RESIDUE   2KV     47
CONECT      C2     3 C17  N1   O6
CONECT      C3     4 C16  C4   C8   C9
CONECT      C11    4 C5   C9   H1   H2
CONECT      C12    3 C20  C7   CL1
CONECT      C13    4 C21  N1   H3   H4
CONECT      C16    4 C3   N15  H5   H6
CONECT      C17    4 C2   C22  H7   H8
CONECT      C18    3 C19  C4   H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C12  C19  H11
CONECT      C21    4 C13  C22  H12  H13
CONECT      C22    4 C17  C21  H14  H15
CONECT      N1     3 C2   C13  C5
CONECT      C4     3 C3   C18  C7
CONECT      C5     4 C11  N1   C10  H16
CONECT      O6     1 C2
CONECT      C7     3 C12  C4   H17
CONECT      C8     4 C3   C10  H18  H19
CONECT      C9     4 C3   C11  H20  H21
CONECT      C10    4 C5   C8   H22  H23
CONECT      CL1    1 C12
CONECT      N15    3 C16  H24  H25
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 N15
CONECT      H25    1 N15
END   
HET    2KV             47
HETNAM     2KV 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pip
HETNAM   2 2KV eridin-2-one
FORMUL      2KV    C18 H25 Cl1 N2 O1

RESIDUE   2KW     40
CONECT      C8     3 C7   C9   C13
CONECT      C7     3 C8   C12  O
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   N11  H2
CONECT      C6     2 C4   N
CONECT      C5     3 C4   C    H3
CONECT      C4     3 C6   C5   C3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   O
CONECT      C1     3 C2   C    H5
CONECT      C13    4 C8   F    F14  F15
CONECT      C12    3 C7   N11  O16
CONECT      C24    4 N22  H6   H7   H8
CONECT      C18    3 C17  N19  N22
CONECT      C17    4 C18  N11  H9   H10
CONECT      C21    3 N20  N22  O23
CONECT      C      3 C5   C1   CL
CONECT      F      1 C13
CONECT      N      1 C6
CONECT      O      2 C7   C2
CONECT      CL     1 C
CONECT      N11    3 C10  C12  C17
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      O16    1 C12
CONECT      N19    2 C18  N20
CONECT      N20    3 C21  N19  H11
CONECT      N22    3 C24  C18  C21
CONECT      O23    1 C21
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 N20
END   
HET    2KW             40
HETSYN     2KW Doravirine
HETNAM     2KW 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tr
HETNAM   2 2KW iazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydr
HETNAM   3 2KW opyridin-3-yl}oxy)benzonitrile
FORMUL      2KW    C17 H11 Cl F3 N5 O3

RESIDUE   2KX     50
CONECT      O1     2 C29  H2
CONECT      C8     3 O9   O38  OXT
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C10  C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  N21  C29
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 O1   C20  C28
CONECT      O38    1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H2     1 O1
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
END   
HET    2KX             50
HETNAM     2KX (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl
HETNAM   2 2KX  hydrogen carbonate
FORMUL      2KX    C20 H25 N1 O4

RESIDUE   2KY     23
CONECT      C5     3 C6   O32  OXT
CONECT      C6     4 C5   N7   C33  H6
CONECT      N7     3 C6   H7   H2
CONECT      O32    1 C5
CONECT      C33    4 C6   C34  C37  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C33  C36 H371 H372
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H2     1 N7
CONECT      OXT    2 C5   HXT
CONECT      HXT    1 OXT
END   
HET    2KY             23
HETNAM     2KY (2S)-amino(cyclopentyl)ethanoic acid
FORMUL      2KY    C7 H13 N1 O2

RESIDUE   2KZ     14
CONECT      OD1    2 CG   H1
CONECT      CG     3 OD1  OD2  CB
CONECT      OD2    1 CG
CONECT      CB     3 CG   CA   H2
CONECT      CA     3 CB   N    C
CONECT      N      3 CA   H    H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 OD1
CONECT      H2     1 CB
CONECT      H      1 N
CONECT      H4     1 N
CONECT      HXT    1 OXT
END   
HET    2KZ             14
HETSYN     2KZ (2E)-2-aminobut-2-enedioic acid
HETNAM     2KZ 2-amino maleic acid
FORMUL      2KZ    C4 H5 N1 O4

RESIDUE   2L0     87
CONECT      C7     3 O8   O6   N9
CONECT      O8     1 C7
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   H1   H2
CONECT      C4     3 C5   C3   C31
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C1   H20
CONECT      C1     3 C2   C32  H21
CONECT      C32    3 C1   C31  H22
CONECT      C31    3 C4   C32  H23
CONECT      N9     3 C7   C10  H24
CONECT      C10    4 N9   C15  C11  H3
CONECT      C15    3 C10  O30  N16
CONECT      O30    1 C15
CONECT      C11    4 C10  C12  H25  H26
CONECT      C12    4 C11  C13  C14  H27
CONECT      C13    4 C12  H4   H5   H6
CONECT      C14    4 C12  H28  H29  H30
CONECT      N16    3 C15  C17  H31
CONECT      C17    4 N16  C22  C18  H7
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  C21  H34
CONECT      C20    4 C19  H8   H9   H10
CONECT      C21    4 C19  H11  H12  H13
CONECT      N24    3 C22  C25  H35
CONECT      C25    4 N24  C26  C33  H36
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  C29  C28  H37
CONECT      C29    4 C27  H38  H39  H40
CONECT      C28    4 C27  H16  H17  H18
CONECT      C33    4 C25  C34  O43  H41
CONECT      C34    4 C33  C45  C35  H43
CONECT      C45    4 C34  H44  H45  H46
CONECT      C35    4 C34  O40  H47  H48
CONECT      O40    2 C35  H49
CONECT      O43    2 C33  H42
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C32
CONECT      H23    1 C31
CONECT      H24    1 N9
CONECT      H3     1 C10
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 N16
CONECT      H7     1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H35    1 N24
CONECT      H36    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H41    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C45
CONECT      H45    1 C45
CONECT      H46    1 C45
CONECT      H47    1 C35
CONECT      H48    1 C35
CONECT      H49    1 O40
CONECT      H42    1 O43
END   
HET    2L0             87
HETSYN     2L0 PHQ-LEU-LEU-LEU-EPOXYKETONE, bound form
HETNAM     2L0 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihy
HETNAM   2 2L0 droxy-2,6-dimethylheptan-4-yl]-L-leucinamide
FORMUL      2L0    C29 H49 N3 O6

RESIDUE   2L1     34
CONECT      CAH    4 CAG  NAQ  H1   H2
CONECT      CAG    4 CAH  CAN  H3   H4
CONECT      CAN    3 CAG  CAD  CAO
CONECT      CAD    3 CAN  CAB  H5
CONECT      CAB    3 CAD  CAC  H6
CONECT      CAC    3 CAB  CAE  H7
CONECT      CAE    3 CAC  CAO  H8
CONECT      CAO    3 CAN  CAE  CAI
CONECT      CAI    4 CAO  NAQ  H9   H10
CONECT      NAQ    3 CAH  CAI  CAJ
CONECT      CAJ    4 NAQ  CAP  H12  H13
CONECT      CAP    3 CAJ  NAL  CAM
CONECT      NAL    3 CAP  CAF  H14
CONECT      CAF    3 NAL  NAK  H15
CONECT      NAK    2 CAF  CAM
CONECT      CAM    3 CAP  NAK  CAA
CONECT      CAA    4 CAM  H17  H18  H19
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAD
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAE
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAL
CONECT      H15    1 CAF
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
END   
HET    2L1             34
HETNAM     2L1 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydr
HETNAM   2 2L1 oisoquinoline
FORMUL      2L1    C14 H17 N3

RESIDUE   2L2     36
CONECT      CAH    4 CAG  NAR  H1   H2
CONECT      CAG    4 CAH  CAO  H3   H4
CONECT      CAO    3 CAG  CAE  CAQ
CONECT      CAE    3 CAO  CAC  H5
CONECT      CAC    3 CAE  CAD  H6
CONECT      CAD    3 CAC  CAM  H7
CONECT      CAM    3 CAD  NAB  CAQ
CONECT      NAB    3 CAM  H8   H9
CONECT      CAQ    3 CAO  CAM  CAJ
CONECT      CAJ    4 CAQ  NAR  H10  H11
CONECT      NAR    3 CAH  CAJ  CAI
CONECT      CAI    4 NAR  CAP  H13  H14
CONECT      CAP    3 CAI  NAL  CAN
CONECT      NAL    3 CAP  CAF  H15
CONECT      CAF    3 NAL  NAK  H16
CONECT      NAK    2 CAF  CAN
CONECT      CAN    3 CAP  NAK  CAA
CONECT      CAA    4 CAN  H18  H19  H20
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 NAB
CONECT      H9     1 NAB
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 NAL
CONECT      H16    1 CAF
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
END   
HET    2L2             36
HETNAM     2L2 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydr
HETNAM   2 2L2 oisoquinolin-8-amine
FORMUL      2L2    C14 H18 N4

RESIDUE   2L3     27
CONECT      OAF    2 SAQ  H14
CONECT      SAQ    4 OAF  OAD  OAE  CAP
CONECT      OAD    1 SAQ
CONECT      OAE    1 SAQ
CONECT      CAP    4 SAQ  CAA  CAK  CAM
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAK    4 CAP  CAL  H4   H5
CONECT      CAL    3 CAK  OAB  CAN
CONECT      OAB    1 CAL
CONECT      CAN    3 CAL  CAI  CAO
CONECT      CAI    3 CAN  CAG  H8
CONECT      CAG    3 CAI  CAH  H9
CONECT      CAH    3 CAG  CAJ  H10
CONECT      CAJ    3 CAH  CAO  H11
CONECT      CAO    3 CAN  CAJ  CAM
CONECT      CAM    3 CAP  CAO  OAC
CONECT      OAC    1 CAM
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAJ
CONECT      H14    1 OAF
END   
HET    2L3             27
HETSYN     2L3 menadione bisulfite
HETNAM     2L3 (2R)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2
HETNAM   2 2L3 -sulfonic acid
FORMUL      2L3    C11 H10 O5 S1

RESIDUE   2L4     38
CONECT      C4     3 N3   C4A  O4
CONECT      C6     3 C7   N5   H1
CONECT      C7     3 C6   O1   H2
CONECT      N1     3 C2   C8A H161
CONECT      N3     3 C4   C2   H5
CONECT      N5     2 C6   C4A
CONECT      C4A    3 C4   N5   C8A
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C8A  C1'  H7
CONECT      C1'    4 N8   C2'  H8   H9
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      C4'    4 C3'  O4'  C5'  H14
CONECT      O4'    2 C4'  H15
CONECT      C5'    4 C4'  O5'  H16  H17
CONECT      O5'    2 C5'  H18
CONECT      H1     1 C6
CONECT      O1     1 C7
CONECT      H5     1 N3
CONECT      H7     1 N8
CONECT      H8     1 C1'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 O4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 O5'
CONECT      H2     1 C7
CONECT     H161    1 N1
END   
HET    2L4             38
HETSYN     2L4 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil
HETNAM     2L4 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,
HETNAM   2 2L4 2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
FORMUL      2L4    C11 H16 N4 O7

RESIDUE   2L5     23
CONECT      CL     1 C15
CONECT      C15    3 CL   C19  C14
CONECT      C19    3 C15  C18  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C14  H4
CONECT      C14    3 C15  C16  C13
CONECT      C13    4 C14  C12  H5   H6
CONECT      C12    4 C13  N4   C11  H7
CONECT      N4     3 C12  H8   H9
CONECT      C11    3 C12  O4   OXT
CONECT      O4     1 C11
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
END   
HET    2L5             23
HETNAM     2L5 2-chloro-L-phenylalanine
FORMUL      2L5    C9 H10 Cl1 N1 O2

RESIDUE   2L6     33
CONECT      N5     3 C30  C35  H2
CONECT      C30    4 N5   C29  H12  H13
CONECT      C29    4 C30  C34  H14  H15
CONECT      C34    4 C29  C35  H16  H17
CONECT      C35    4 N5   C34  C31  C26
CONECT      C31    3 C35  O3   N3
CONECT      O3     1 C31
CONECT      N3     3 C31  C27  C10
CONECT      C26    3 C35  C28  H18
CONECT      C28    3 C26  C27  H19
CONECT      C27    4 N3   C28  C24  H20
CONECT      C24    4 C27  C9   H21  H22
CONECT      C9     4 C24  C10  H23  H24
CONECT      C10    4 N3   C9   C20  H25
CONECT      C20    3 C10  O6   OXT
CONECT      O6     1 C20
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C27
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H2     1 N5
CONECT      OXT    2 C20  HXT
CONECT      HXT    1 OXT
END   
HET    2L6             33
HETNAM     2L6 (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6
HETNAM   2 2L6 ,2'-pyrrolidine]-3-carboxylic acid
FORMUL      2L6    C12 H16 N2 O3

RESIDUE   2L7     36
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  C03  C17  H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    3 C03  C05  C16
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  N08  C15
CONECT      N08    3 C07  C09  H9
CONECT      C09    3 N08  C10  O14
CONECT      C10    4 C09  C11  BR1  C13
CONECT      C11    4 C10  H10  H11  H12
CONECT      BR1    1 C10
CONECT      C13    4 C10  H13  H14  H15
CONECT      O14    1 C09
CONECT      C15    3 C07  C16  H16
CONECT      C16    3 C04  C15  H17
CONECT      C17    3 C02  O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 N08
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 O18
END   
HET    2L7             36
HETNAM     2L7 4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
FORMUL      2L7    C13 H17 Br1 N2 O3

RESIDUE   2L8     73
CONECT      N1     3 C2   C6   C1'
CONECT      P1     4O5'1  OP3  OP1  OP2
CONECT      N11    3 C21  C61 C1'1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N3     3 C2   C4   H3
CONECT      N31    3 C21  C41 H1N3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C5     3 C4   C6   C7
CONECT      C51    3 C41  C61  C71
CONECT      C6     3 N1   C5   H6
CONECT      C61    3 N11  C51 H1C6
CONECT      C7     4 C5   H71  H73  H72
CONECT      C71    4 C51 H1C7 H1CA H1CB
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT     C1'1    4 N11 C2'1 O4'1 H11'
CONECT      C1A    4 C2A O3'1  H1A H1AA
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT     C2'1    4C1'1 C3'1 HC2' H12'
CONECT      C2A    3 C1A  C3A  N4A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     C3'1    4C2'1 O3'1 C4'1 H13'
CONECT     O3'1    2 C1A C3'1
CONECT      C3A    3 C2A  N6A  H3A
CONECT      C4'    4 C3'  O4'  C7A  H4'
CONECT      O4'    2 C1'  C4'
CONECT     C4'1    4C3'1 O4'1 C5'1 H14'
CONECT     O4'1    2C1'1 C4'1
CONECT      N4A    2 C2A  N5A
CONECT     C5'1    4C4'1 O5'1 HC5' H15'
CONECT     O5'1    2 P1  C5'1
CONECT      N5A    2 N4A  N6A
CONECT      N6A    3 C3A  N5A  C7A
CONECT      C7A    4 C4'  N6A H7AA H7AB
CONECT      OP3    2 P1  HOP3
CONECT      OP1    1 P1
CONECT      H3     1 N3
CONECT     H1N3    1 N31
CONECT      H6     1 C6
CONECT     H1C6    1 C61
CONECT     HC2'    1C2'1
CONECT      H2'    1 C2'
CONECT     HC5'    1C5'1
CONECT      H1'    1 C1'
CONECT     H11'    1C1'1
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H2'A    1 C2'
CONECT     H12'    1C2'1
CONECT      H3'    1 C3'
CONECT     H13'    1C3'1
CONECT      H3A    1 C3A
CONECT      H4'    1 C4'
CONECT     H14'    1C4'1
CONECT     H15'    1C5'1
CONECT      H71    1 C7
CONECT     H1C7    1 C71
CONECT      H73    1 C7
CONECT     H1CA    1 C71
CONECT      H72    1 C7
CONECT     H1CB    1 C71
CONECT     H7AA    1 C7A
CONECT     H7AB    1 C7A
CONECT      OP2    2 P1  HOP2
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    2L8             73
HETNAM     2L8 [(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,
HETNAM   2 2L8 4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2
HETNAM   3 2L8 -yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-
HETNAM   4 2L8 2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran
HETNAM   5 2L8 -2-yl]methyl dihydrogen phosphate 
FORMUL      2L8    C23 H30 N7 O12 P1

RESIDUE   2L9     31
CONECT      N2     3 C22  C21  H2
CONECT      C22    4 N2   C23  H26  H27
CONECT      C23    4 C22  C8   H28  H29
CONECT      C8     4 C23  C21  C7   H30
CONECT      C21    4 N2   C8   C25  H31
CONECT      C25    3 C21  O7   N1
CONECT      O7     1 C25
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C7   C5   H33
CONECT      C5     4 C6   C4   N1   H34
CONECT      C4     3 C5   C3   H35
CONECT      C3     3 C4   C2   H36
CONECT      C2     4 C3   N1   C1   H37
CONECT      N1     3 C25  C5   C2
CONECT      C1     3 C2   O2   OXT
CONECT      O2     1 C1
CONECT      OXT    2 C1   H1
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C8
CONECT      H31    1 C21
CONECT      H32    1 C7
CONECT      H33    1 C6
CONECT      H34    1 C5
CONECT      H35    1 C4
CONECT      H36    1 C3
CONECT      H37    1 C2
CONECT      H2     1 N2
CONECT      H1     1 OXT
END   
HET    2L9             31
HETNAM     2L9 (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydro
HETNAM   2 2L9 dipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
FORMUL      2L9    C12 H14 N2 O3

RESIDUE   2LA     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      N1     3 C2   C6  H1N1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C7   N11  H10 H10A
CONECT      N11    3 C10 HN11 HN1A
CONECT      OP1    1 P
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT     H1N1    1 N1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1'    1 C1'
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2LA             43
HETNAM     2LA 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D
HETNAM   2 2LA -erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]p
HETNAM   3 2LA yrimidin-4-one
FORMUL      2LA    C12 H18 N5 O7 P1

RESIDUE   2LB     27
CONECT      OAF    1 SAQ
CONECT      SAQ    4 OAF  OAD  OAE  CAP
CONECT      OAD    2 SAQ  H14
CONECT      OAE    1 SAQ
CONECT      CAP    4 SAQ  CAA  CAK  CAM
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAK    4 CAP  CAL  H4   H5
CONECT      CAL    3 CAK  OAB  CAN
CONECT      OAB    1 CAL
CONECT      CAN    3 CAL  CAI  CAO
CONECT      CAI    3 CAN  CAG  H8
CONECT      CAG    3 CAI  CAH  H9
CONECT      CAH    3 CAG  CAJ  H10
CONECT      CAJ    3 CAH  CAO  H11
CONECT      CAO    3 CAN  CAJ  CAM
CONECT      CAM    3 CAP  CAO  OAC
CONECT      OAC    1 CAM
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAJ
CONECT      H14    1 OAD
END   
HET    2LB             27
HETSYN     2LB menadione bisulfite
HETNAM     2LB (2S)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2
HETNAM   2 2LB -sulfonic acid
FORMUL      2LB    C11 H10 O5 S1

RESIDUE   2LC     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   N4   H4
CONECT      N4     3 C3   C5   C14
CONECT      C5     3 N4   C6   C13
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  H5   H6
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10  H7   H8   H9
CONECT      C12    4 C10  H10  H11  H12
CONECT      C13    4 C5   C10  H13  H14
CONECT      C14    3 N4   C15  C30
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  C24
CONECT      N17    3 C16  C18  H16
CONECT      C18    4 N17  C20  C23  H17
CONECT      C20    4 C18  C21  H18  H19
CONECT      C21    4 C20  O22  H20  H21
CONECT      O22    2 C21  C23
CONECT      C23    4 C18  O22  H22  H23
CONECT      C24    3 C16  C25  C28
CONECT      C25    3 C24  N26  O27
CONECT      N26    3 C25  H24  H25
CONECT      O27    1 C25
CONECT      C28    3 C24  F29  C30
CONECT      F29    1 C28
CONECT      C30    3 C14  C28  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 N17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 N26
CONECT      H25    1 N26
CONECT      H26    1 C30
END   
HET    2LC             55
HETNAM     2LC 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-tr
HETNAM   2 2LC imethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamid
HETNAM   3 2LC e
FORMUL      2LC    C22 H26 F1 N3 O3

RESIDUE   2LD     29
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   C12
CONECT      C7     3 C10  C9   H3
CONECT      C8     3 C9   N14  H4
CONECT      C10    3 C7   C11  O16
CONECT      C13    4 C9   C12  H5   H6
CONECT      C1     3 C2   C3   H7
CONECT      C2     3 C4   C1   H8
CONECT      C3     3 C5   C1   H9
CONECT      C9     3 C7   C8   C13
CONECT      C11    3 C10  N14  O15
CONECT      C12    4 C6   C13  H11  H12
CONECT      N14    3 C8   C11  H10
CONECT      O15    1 C11
CONECT      O16    2 C10  H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 O16
CONECT      H10    1 N14
END   
HET    2LD             29
HETNAM     2LD 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one
FORMUL      2LD    C13 H13 N1 O2

RESIDUE   2LE     29
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   C6   H15  H25
CONECT      C6     4 C5   C7   H16  H26
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   H18  H28
CONECT      C9     4 C8   H19  H29  H39
CONECT      H1     1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
CONECT      HO1    1 O1
CONECT      H3A    1 C3
END   
HET    2LE             29
HETNAM     2LE (2R,5S)-5-pentyltetrahydrofuran-2-ol
FORMUL      2LE    C9 H18 O2

RESIDUE   2LF     35
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H'2'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C8   C4'  O5'  H5'
CONECT      O5'    2 P    C5'
CONECT      HN1    1 N1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H'2'    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP1    1 P
END   
HET    2LF             35
HETNAM     2LF (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hex
HETNAM   2 2LF ahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen
HETNAM   3 2LF  phosphate
FORMUL      2LF    C10 H12 N5 O7 P1

RESIDUE   2LG     48
CONECT      C4     4 C1   C9   H41  H42
CONECT      C6     4 C2   C9   H61  H62
CONECT      C7     3 C3   S5   N10
CONECT      C8     2 C3   N11
CONECT      C13    3 C15  C12  C16
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C15  C21  S20
CONECT      C21    3 C17  C18  H21
CONECT      C26    4 C28  N22 H261 H262
CONECT      C28    4 C26 H281 H282 H283
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C6   C1   S5
CONECT      C3     3 C7   C8   C1
CONECT      S5     2 C7   C2
CONECT      C9     4 C4   C6   H91  H92
CONECT      N10    3 C7   C12  H10
CONECT      N11    1 C8
CONECT      C12    3 C13  N10  O14
CONECT      O14    1 C12
CONECT      C16    3 C13  C18 CL19
CONECT      C18    3 C21  C16  H18
CONECT     CL19    1 C16
CONECT      S20    4 C17  N22  O23  O24
CONECT      N22    3 C26  S20  C25
CONECT      O23    1 S20
CONECT      O24    1 S20
CONECT      C25    4 N22  C27 H251 H252
CONECT      C27    4 C25 H271 H272 H273
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H18    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    2LG             48
HETNAM     2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHE
HETNAM   2 2LG N-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
FORMUL      2LG    C19 H20 Cl1 N3 O3 S2

RESIDUE   2LI     73
CONECT      C4     3 C5   C35  C3
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   N17  C1
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    4 C15  C11  C16  C14
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C20    4 C26  N21  C19  H20
CONECT      C22    3 N21  C23  O25
CONECT      C26    4 C20  C27  H26 H26A
CONECT      C28    3 C29  C27  H28
CONECT      F34    1 C29
CONECT      C29    3 C28  F34  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  F33  C32
CONECT      F33    1 C31
CONECT      C32    3 C31  C27  H32
CONECT      C27    3 C26  C28  C32
CONECT      N21    3 C20  C22 HN21
CONECT      C23    4 C22  H23 H23A H23B
CONECT      O25    1 C22
CONECT      C19    4 C20  O24  C18  H19
CONECT      O24    2 C19 HO24
CONECT      C18    4 C19  N17  H18 H18A
CONECT      N17    3 C6   C18 HN17
CONECT      C35    3 C4   N36  H35
CONECT      C3     3 C4   N37  C2
CONECT      N37    3 C3   N36 HN37
CONECT      N36    2 C35  N37
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C6   C2   H1   H1A
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C13  C12
CONECT      C12    3 C7   C11  H12
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C14    4 C13  H14 H14A H14B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H19    1 C19
CONECT     HO24    1 O24
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN17    1 N17
CONECT      H35    1 C35
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN37    1 N37
END   
HET    2LI             73
HETNAM     2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetr
HETNAM   2 2LI ahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-
HETNAM   3 2LI hydroxypropyl]acetamide
FORMUL      2LI    C29 H36 F2 N4 O2

RESIDUE   2LJ     42
CONECT      C4     3 N3   C4A  O4
CONECT      C6     3 C7   N5   H1
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   H4   H5   H6
CONECT      N1     3 C2   C8A  H8
CONECT      N3     3 C4   C2   H7
CONECT      N5     2 C6   C4A
CONECT      C4A    3 C4   N5   C8A
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C8A  C1'  H9
CONECT      C1'    4 N8   C2'  H10  H11
CONECT      C2'    4 C1'  O2'  C3'  H12
CONECT      O2'    2 C2'  H13
CONECT      C3'    4 C2'  O3'  C4'  H14
CONECT      O3'    2 C3'  H15
CONECT      C4'    4 C3'  O4'  C5'  H16
CONECT      O4'    2 C4'  H17
CONECT      C5'    4 C4'  O5'  H18  H19
CONECT      O5'    2 C5'  H20
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N3
CONECT      H9     1 N8
CONECT      H10    1 C1'
CONECT      H11    1 C1'
CONECT      H12    1 C2'
CONECT      H13    1 O2'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C4'
CONECT      H17    1 O4'
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 O5'
CONECT      H8     1 N1
END   
HET    2LJ             42
HETSYN     2LJ 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
HETNAM     2LJ 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-
HETNAM   2 2LJ tetrahydropyrimidin-4-yl}amino)-D-ribitol
FORMUL      2LJ    C12 H20 N4 O6

RESIDUE   2LK     40
CONECT      CAU    4 CAN  H1   H2   H3
CONECT      CAN    3 CAU  OAM  CAJ
CONECT      OAM    2 CAN  NAL
CONECT      NAL    2 OAM  CAK
CONECT      CAK    3 NAL  CAV  CAJ
CONECT      CAV    4 CAK  H4   H5   H6
CONECT      CAJ    3 CAN  CAK  CAD
CONECT      CAD    3 CAJ  CAC  CAE
CONECT      CAC    3 CAD  CAB  H7
CONECT      CAE    3 CAD  CAF  H8
CONECT      CAF    3 CAE  CAA  H9
CONECT      CAA    3 CAF  CAB  NAG
CONECT      CAB    3 CAC  CAA  NAI
CONECT      NAI    2 CAB  CAH
CONECT      CAH    3 NAI  NAG  H10
CONECT      NAG    3 CAA  CAH  CAX
CONECT      CAX    4 NAG  CAQ  H11  H12
CONECT      CAQ    3 CAX  CAP  CAR
CONECT      CAP    3 CAQ  CAO  H13
CONECT      CAO    3 CAP  CAT  H14
CONECT      CAT    3 CAO  CL   CAS
CONECT      CL     1 CAT
CONECT      CAS    3 CAT  CAR  H15
CONECT      CAR    3 CAQ  CAS  H16
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H6     1 CAV
CONECT      H7     1 CAC
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAP
CONECT      H14    1 CAO
CONECT      H15    1 CAS
CONECT      H16    1 CAR
END   
HET    2LK             40
HETNAM     2LK 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-
HETNAM   2 2LK benzimidazole
FORMUL      2LK    C19 H16 Cl1 N3 O1

RESIDUE   2LL     62
CONECT      C25    4 C24  H1   H2   H3
CONECT      C24    3 C25  O1   C2
CONECT      O1     2 C24  N3
CONECT      N3     2 O1   C1
CONECT      C1     3 N3   C    C2
CONECT      C      4 C1   H4   H5   H6
CONECT      C2     3 C24  C1   C3
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H7
CONECT      C7     3 C8   N    C6
CONECT      N      2 C7   C9
CONECT      C9     3 N    C10  N1
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H12
CONECT      C16    3 C17  C15  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      N1     3 C9   C6   C18
CONECT      C6     3 C7   N1   C5
CONECT      C5     3 C6   C4   H17
CONECT      C4     3 C3   C5   H18
CONECT      C18    4 N1   C19  H19  H20
CONECT      C19    4 C18  N2   H21  H22
CONECT      N2     3 C19  C23  C20
CONECT      C23    4 N2   C22  H24  H25
CONECT      C22    4 C23  O    H26  H27
CONECT      O      2 C22  C21
CONECT      C21    4 O    C20  H28  H29
CONECT      C20    4 N2   C21  H30  H31
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C17
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C20
CONECT      H31    1 C20
END   
HET    2LL             62
HETNAM     2LL 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)e
HETNAM   2 2LL thyl]-2-(2-phenylethyl)-1H-benzimidazole
FORMUL      2LL    C26 H30 N4 O2

RESIDUE   2LM     43
CONECT      C      3 O1   CA   O2
CONECT      N      2 CA   C4A
CONECT      O1     1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C2A    4 C2   H2A H2A1 H2A2
CONECT      C4A    4 N    C4   H4A H4A1
CONECT      C5A    4 C5   OP4  H5A H5A1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      O2     2 C    H2
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2A    1 C2A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H4A1    1 C4A
CONECT      H2     1 O2
END   
HET    2LM             43
HETNAM     2LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETNAM   2 2LM ridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic aci
HETNAM   3 2LM d
FORMUL      2LM    C13 H19 N2 O7 P1 S1

RESIDUE   2LN     70
CONECT      O4     1 C2
CONECT      C2     3 O4   C1   N
CONECT      C1     4 C2   C    H1   H2
CONECT      C      4 C1   H3   H4   H5
CONECT      N      3 C2   C7   C3
CONECT      C7     4 N    C6   H6   H7
CONECT      C6     3 C7   C8   C5
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C19  C10
CONECT      C19    3 C9   C24  C20
CONECT      C24    3 C19  C23  H9
CONECT      C23    3 C24  O2   C22
CONECT      O2     2 C23  C25
CONECT      C25    4 O2   H10  H11  H12
CONECT      C22    3 C23  O3   C21
CONECT      O3     2 C22  C26
CONECT      C26    4 O3   H13  H14  H15
CONECT      C21    3 C22  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C10    3 C9   C11  H18
CONECT      C11    3 C10  C5   O1
CONECT      C5     3 C6   C11  O
CONECT      O      2 C5   C4
CONECT      C4     4 O    C3   H19  H20
CONECT      C3     4 N    C4   H21  H22
CONECT      O1     2 C11  C12
CONECT      C12    4 O1   C13  H23  H24
CONECT      C13    4 C12  C18  C14  H25
CONECT      C18    4 C13  N1   H26  H27
CONECT      N1     3 C18  C17  C16
CONECT      C17    4 N1   H29  H30  H31
CONECT      C16    4 N1   C15  H32  H33
CONECT      C15    4 C16  C14  H34  H35
CONECT      C14    4 C13  C15  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C10
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C15
CONECT      H35    1 C15
CONECT      H36    1 C14
CONECT      H37    1 C14
END   
HET    2LN             70
HETNAM     2LN 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3
HETNAM   2 2LN -yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]prop
HETNAM   3 2LN an-1-one
FORMUL      2LN    C27 H36 N2 O5

RESIDUE   2LO     69
CONECT      CL     1 C16
CONECT      C16    3 CL   C15  C17
CONECT      C15    3 C16  O    C14
CONECT      O      2 C15  C18
CONECT      C18    4 O    H1   H2   H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      C17    3 C16  C12  H6
CONECT      C12    3 C13  C17  C11
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     3 C10  N1   N
CONECT      N1     3 C9   C19  C6
CONECT      C19    4 N1   C20  H11  H12
CONECT      C20    4 C19  N2   C21  H13
CONECT      N2     3 C20  C25  C22
CONECT      C25    4 N2   C24  H15  H16
CONECT      C24    4 C25  O1   H17  H18
CONECT      O1     2 C24  C23
CONECT      C23    4 O1   C22  H19  H20
CONECT      C22    4 N2   C23  H21  H22
CONECT      C21    4 C20  H23  H24  H25
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   C4   H26
CONECT      C4     3 C5   C3   H27
CONECT      N      2 C9   C7
CONECT      C7     3 C6   N    C8
CONECT      C8     3 C7   C3   H28
CONECT      C3     3 C4   C8   C2
CONECT      C2     3 C3   C26  C1
CONECT      C26    3 C2   C27  O2
CONECT      C27    4 C26  H29  H30  H31
CONECT      O2     2 C26  N3
CONECT      N3     2 O2   C1
CONECT      C1     3 C2   N3   C
CONECT      C      4 C1   H32  H33  H34
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C5
CONECT      H27    1 C4
CONECT      H28    1 C8
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 C
END   
HET    2LO             69
HETNAM     2LO 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1
HETNAM   2 2LO ,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-be
HETNAM   3 2LO nzimidazole
FORMUL      2LO    C28 H33 Cl1 N4 O3

RESIDUE   2LP     20
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C8   HC5
CONECT      O6     2 C2   HO6
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    2LP             20
HETNAM     2LP 2-ALLYLPHENOL
FORMUL      2LP    C9 H10 O1

RESIDUE   2LQ     47
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N11
CONECT      C03    4 C02  C04  C10 H031
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    4 C03  C09 H102 H101
CONECT      N11    3 C02  C12 H111
CONECT      C12    3 N11  C13  C15
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C17 H141
CONECT      C15    3 C12  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C14  C16  C18
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  N23 H191
CONECT      C20    3 C19  O21  O22
CONECT      O21    2 C20  H1
CONECT      O22    1 C20
CONECT      N23    3 C19 H232 H231
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H111    1 N11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT      H1     1 O21
CONECT     H232    1 N23
CONECT     H231    1 N23
END   
HET    2LQ             47
HETNAM     2LQ 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenyla
HETNAM   2 2LQ lanine
FORMUL      2LQ    C18 H24 N2 O3

RESIDUE   2LR     85
CONECT      C7     3 O8   O6   N9
CONECT      O8     1 C7
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   H1   H2
CONECT      C4     3 C5   C31  C3
CONECT      C31    3 C4   C32  H47
CONECT      C32    3 C31  C1   H46
CONECT      C1     3 C32  C2   H45
CONECT      C2     3 C1   C3   H44
CONECT      C3     3 C4   C2   H43
CONECT      N9     3 C7   C10  H42
CONECT      C10    4 N9   C15  C11  H3
CONECT      C15    3 C10  O30  N16
CONECT      O30    1 C15
CONECT      C11    4 C10  C12  H36  H37
CONECT      C12    4 C11  C13  C14  H38
CONECT      C13    4 C12  H4   H5   H6
CONECT      C14    4 C12  H39  H40  H41
CONECT      N16    3 C15  C17  H35
CONECT      C17    4 N16  C22  C18  H7
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  C21  H34
CONECT      C20    4 C19  H8   H9   H10
CONECT      C21    4 C19  H11  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C28    4 C27  H16  H17  H18
CONECT      C33    4 C34  O43  C25  H19
CONECT      C34    4 C33  C45  O40  C35
CONECT      C45    4 C34  H20  H21  H22
CONECT      O40    2 C34  C35
CONECT      C35    4 C34  O40  H23  H24
CONECT      O43    2 C33  H25
CONECT      C25    4 C26  C33  N24  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C29    4 C27  H28  H29  H30
CONECT      N24    3 C22  C25  H31
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H47    1 C31
CONECT      H46    1 C32
CONECT      H45    1 C1
CONECT      H44    1 C2
CONECT      H43    1 C3
CONECT      H42    1 N9
CONECT      H3     1 C10
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H39    1 C14
CONECT      H40    1 C14
CONECT      H41    1 C14
CONECT      H35    1 N16
CONECT      H7     1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C33
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 O43
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N24
END   
HET    2LR             85
HETSYN     2LR PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form
HETNAM     2LR N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4
HETNAM   2 2LR -methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leuc
HETNAM   3 2LR inamide
FORMUL      2LR    C29 H47 N3 O6

RESIDUE   2LS     31
CONECT      C26    4 C25  C27  H14  H15
CONECT      C28    4 C27  H16  H17  H18
CONECT      C33    4 C34  O43  C25  H19
CONECT      C34    4 C33  C45  O40  C35
CONECT      C45    4 C34  H20  H21  H22
CONECT      O40    2 C34  C35
CONECT      C35    4 C34  O40  H23  H24
CONECT      O43    2 C33  H25
CONECT      C25    4 C26  C33  N24  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C29    4 C27  H28  H29  H30
CONECT      N24    3 C25  H31  H2
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C33
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 O43
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N24
CONECT      H2     1 N24
END   
HET    2LS             31
HETNAM     2LS (1R,2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pe
HETNAM   2 2LS ntan-1-ol
FORMUL      2LS    C9 H19 N1 O2

RESIDUE   2LT     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CL1
CONECT      CE2    3 CD2  CZ   CL2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      CL1    1 CE1
CONECT      CL2    1 CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    2LT             24
HETNAM     2LT 3,5-dichloro-L-tyrosine
FORMUL      2LT    C9 H9 Cl2 N1 O3

RESIDUE   2LU     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    2LU             22
HETSYN     2LU LEUCINE - REDUCED CARBONYL
HETNAM     2LU 2-AMINO-4-METHYL-PENTANYL GROUP
FORMUL      2LU    C6 H15 N1

RESIDUE   2LV     91
CONECT      C7     3 O8   O6   N9
CONECT      O8     1 C7
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   H1   H2
CONECT      C4     3 C5   C3   C42
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C1   H20
CONECT      C1     3 C2   C43  H21
CONECT      C43    3 C1   C42  H22
CONECT      C42    3 C4   C43  H23
CONECT      N9     3 C7   C10  H24
CONECT      C10    4 N9   C15  C11  H3
CONECT      C15    3 C10  O41  N16
CONECT      O41    1 C15
CONECT      C11    4 C10  C12  H25  H26
CONECT      C12    4 C11  C13  C14  H27
CONECT      C13    4 C12  H4   H5   H6
CONECT      C14    4 C12  H28  H29  H30
CONECT      N16    3 C15  C17  H31
CONECT      C17    4 N16  C22  C18  H7
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  C21  H34
CONECT      C20    4 C19  H8   H9   H10
CONECT      C21    4 C19  H11  H12  H13
CONECT      C30    4 O31  C25  C32  H41
CONECT      O31    2 C30  H42
CONECT      C25    4 C30  C26  N24  H36
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  C28  C29  H37
CONECT      C28    4 C27  H16  H17  H18
CONECT      C29    4 C27  H38  H39  H40
CONECT      N24    3 C22  C25  H35
CONECT      C32    3 C30  O33  N34
CONECT      O33    1 C32
CONECT      C35    3 C36  C40  N34
CONECT      C36    3 C35  C37  H44
CONECT      C37    3 C36  C38  H45
CONECT      C38    3 C37  C39  H46
CONECT      C39    3 C38  C40  H47
CONECT      C40    3 C35  C39  H48
CONECT      N34    3 C32  C35  H43
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C43
CONECT      H23    1 C42
CONECT      H24    1 N9
CONECT      H3     1 C10
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 N16
CONECT      H7     1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H41    1 C30
CONECT      H42    1 O31
CONECT      H36    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H35    1 N24
CONECT      H37    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H44    1 C36
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 C40
CONECT      H43    1 N34
END   
HET    2LV             91
HETSYN     2LV PHQ-Leu-Leu-Leu-ketoamide, bound form
HETNAM     2LV N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5
HETNAM   2 2LV -methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide
FORMUL      2LV    C33 H48 N4 O6

RESIDUE   2LW     30
CONECT      CAH    4 CAG  NAQ  H1   H2
CONECT      CAG    4 CAH  CAM  H3   H4
CONECT      CAM    3 CAG  NAJ  CAN
CONECT      NAJ    3 CAM  CAO  H5
CONECT      CAO    3 NAJ  CAE  CAP
CONECT      CAE    3 CAO  CAD  H6
CONECT      CAD    3 CAE  CAL  H7
CONECT      CAL    3 CAD  CL   CAF
CONECT      CL     1 CAL
CONECT      CAF    3 CAL  CAP  H8
CONECT      CAP    3 CAO  CAF  CAN
CONECT      CAN    3 CAM  CAP  CAI
CONECT      CAI    4 CAN  NAQ  H9   H10
CONECT      NAQ    3 CAH  CAI  CAK
CONECT      CAK    3 NAQ  OAB  CAA
CONECT      OAB    1 CAK
CONECT      CAA    4 CAK  H11  H12  H13
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 NAJ
CONECT      H6     1 CAE
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
END   
HET    2LW             30
HETNAM     2LW 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-
HETNAM   2 2LW yl)ethanone
FORMUL      2LW    C13 H13 Cl1 N2 O1

RESIDUE   2LX     34
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  C04  O17
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C04  C08  O10
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  C16  H9
CONECT      C12    4 C11  C13  H10  H11
CONECT      C13    4 C12  O14  H12  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H14  H15
CONECT      C16    4 C11  C15  H16  H17
CONECT      O17    1 C03
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
END   
HET    2LX             34
HETNAM     2LX N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide
FORMUL      2LX    C13 H17 N1 O3

RESIDUE   2LY     22
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  C04  O13
CONECT      C04    3 C03  C05  S08
CONECT      C05    3 C04  C06  O12
CONECT      C06    3 C05  C07  O09
CONECT      C07    3 C06  S08  H5
CONECT      S08    2 C04  C07
CONECT      O09    2 C06  C10
CONECT      C10    4 O09  C11  H6   H7
CONECT      C11    4 C10  O12  H8   H9
CONECT      O12    2 C05  C11
CONECT      O13    1 C03
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
END   
HET    2LY             22
HETNAM     2LY N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxa
HETNAM   2 2LY mide
FORMUL      2LY    C8 H9 N1 O3 S1

RESIDUE   2LZ     22
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   F7
CONECT      C8     3 C4   C9   C12
CONECT      C9     3 C8   N10  H2
CONECT      C12    4 C8   C13  H3   H4
CONECT      C13    3 C12  O14  O15
CONECT      C3     3 C4   C2   N10
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      F7     1 C6
CONECT      N10    3 C9   C3   H7
CONECT      O14    1 C13
CONECT      O15    2 C13  H8
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 N10
CONECT      H8     1 O15
END   
HET    2LZ             22
HETNAM     2LZ (5-fluoro-1H-indol-3-yl)acetic acid
FORMUL      2LZ    C10 H8 F1 N1 O2

RESIDUE   2M0     31
CONECT      C26    4 C41  S42  H14  H15
CONECT      C28    4 C27  C30  C29  H16
CONECT      C41    4 C26  C25  H17  H18
CONECT      S42    4 C26  O43  O44  C45
CONECT      O43    1 S42
CONECT      O44    1 S42
CONECT      C45    4 S42  H19  H20  H21
CONECT      C25    4 C41  C27  N24  H22
CONECT      C27    4 C28  C25  H23  H24
CONECT      C30    4 C28  H25  H26  H27
CONECT      C29    4 C28  H28  H29  H30
CONECT      N24    3 C25  H31  H2
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C45
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N24
CONECT      H2     1 N24
END   
HET    2M0             31
HETNAM     2M0 (3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine
FORMUL      2M0    C8 H19 N1 O2 S1

RESIDUE   2M1     85
CONECT      C7     3 O8   O6   N9
CONECT      O8     1 C7
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   H1   H2
CONECT      C4     3 C5   C32  C3
CONECT      C32    3 C4   C33  H47
CONECT      C33    3 C32  C1   H46
CONECT      C1     3 C33  C2   H45
CONECT      C2     3 C1   C3   H44
CONECT      C3     3 C4   C2   H43
CONECT      N9     3 C7   C10  H42
CONECT      C10    4 N9   C15  C11  H3
CONECT      C15    3 C10  O31  N16
CONECT      O31    1 C15
CONECT      C11    4 C10  C12  H36  H37
CONECT      C12    4 C11  C13  C14  H38
CONECT      C13    4 C12  H4   H5   H6
CONECT      C14    4 C12  H39  H40  H41
CONECT      N16    3 C15  C17  H35
CONECT      C17    4 N16  C22  C18  H7
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  C21  H34
CONECT      C20    4 C19  H8   H9   H10
CONECT      C21    4 C19  H11  H12  H13
CONECT      C26    4 C41  S42  H14  H15
CONECT      C28    4 C27  C30  C29  H16
CONECT      C41    4 C26  C25  H17  H18
CONECT      S42    4 C26  O43  O44  C45
CONECT      O43    1 S42
CONECT      O44    1 S42
CONECT      C45    4 S42  H19  H20  H21
CONECT      C25    4 C41  C27  N24  H22
CONECT      C27    4 C28  C25  H23  H24
CONECT      C30    4 C28  H25  H26  H27
CONECT      C29    4 C28  H28  H29  H30
CONECT      N24    3 C22  C25  H31
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H47    1 C32
CONECT      H46    1 C33
CONECT      H45    1 C1
CONECT      H44    1 C2
CONECT      H43    1 C3
CONECT      H42    1 N9
CONECT      H3     1 C10
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H39    1 C14
CONECT      H40    1 C14
CONECT      H41    1 C14
CONECT      H35    1 N16
CONECT      H7     1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C45
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N24
END   
HET    2M1             85
HETSYN     2M1 PHQ-Leu-Leu-Leu-vinylsulfone
HETNAM     2M1 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(me
HETNAM   2 2M1 thylsulfonyl)hexan-3-yl]-L-leucinamide
FORMUL      2M1    C28 H47 N3 O6 S1

RESIDUE   2M2     49
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N29
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   O28
CONECT      C5     4 C4   N6   H5   H6
CONECT      N6     3 C5   C7   H7
CONECT      C7     3 N6   N8   N27
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  N12  N27
CONECT      N12    3 C11  C13  H10
CONECT      C13    3 N12  C14  N26
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  N24
CONECT      C16    4 C15  C17  H12  H13
CONECT      C17    4 C16  C18  H14  H15
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C18  C22  H20
CONECT      N24    3 C15  N26  H21
CONECT      N26    2 C13  N24
CONECT      N27    2 C7   C11
CONECT      O28    2 C4   N29
CONECT      N29    2 C2   O28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 N6
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 N12
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 N24
END   
HET    2M2             49
HETNAM     2M2 N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phen
HETNAM   2 2M2 ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
FORMUL      2M2    C20 H21 N7 O1

RESIDUE   2M3     48
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N3   N7
CONECT      C8     3 N7   C9   C10
CONECT      C11    4 C12  C15  C9   H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C15    4 C11  N14  H15 H15A
CONECT      C16    3 C17  N14  O18
CONECT      C17    4 C16  C19  C25  C26
CONECT      C19    3 C17  C24  N20
CONECT      C21    3 N20  C22  H21
CONECT      C23    3 C24  C22  H23
CONECT      C24    3 C19  C23  H24
CONECT      N3     2 C2   C6
CONECT      N7     3 C6   C8   HN7
CONECT      C9     3 C5   C8   C11
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C15  C16  C13
CONECT      O18    1 C16
CONECT      N20    2 C19  C21
CONECT      C22    3 C21  C23  H22
CONECT      C25    4 C17  C26  H25 H25A
CONECT      C26    4 C17  C25  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    2M3             48
HETNAM     2M3 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl
HETNAM   2 2M3 ]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
FORMUL      2M3    C21 H22 N4 O1

RESIDUE   2M4     45
CONECT      C3     4 C4   O3   O2   H3
CONECT      C4     4 C3   C11  O4   H4
CONECT      C11    4 C4   C12  O10  H11
CONECT      C12    4 C11  C2   O11  H12
CONECT      C2     4 C12  C1   O2   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O3     2 C3   H22
CONECT      O4     2 C4   C5
CONECT      O10    2 C11 HO10
CONECT      O11    2 C12 HO11
CONECT      O2     2 C3   C2
CONECT      O1     2 C1   HO1
CONECT      C5     4 O4   C10  O5   H5
CONECT      C10    4 C5   C9   O9   H10
CONECT      C9     4 C10  C8   O8   H9
CONECT      C8     4 C9   C6   O7   H8
CONECT      C6     4 C8   C7   O5   H6
CONECT      C7     4 C6   O6   H7   H7A
CONECT      O9     2 C10  HO9
CONECT      O8     2 C9   HO8
CONECT      O7     2 C8   HO7
CONECT      O5     2 C5   C6
CONECT      O6     2 C7   HO6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H22    1 O3
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      HO6    1 O6
END   
HET    2M4             45
HETNAM     2M4 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
FORMUL      2M4    C12 H22 O11

RESIDUE   2M5     30
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAN
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   CAI  H61
CONECT      O6     2 C6   HO6
CONECT      CAI    4 C6   HAI HAIA HAIB
CONECT      CAN    4 O1   HAN HANA HANB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      HO6    1 O6
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
END   
HET    2M5             30
HETSYN     2M5 methyl 7-deoxy-L-glycero-alpha-D-manno-heptoside; methy
HETSYN   2 2M5 l 7-deoxy-L-glycero-D-manno-heptoside; methyl 7-deoxy-L
HETSYN   3 2M5 -glycero-manno-heptoside
HETNAM     2M5 methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside
FORMUL      2M5    C8 H16 O6

RESIDUE   2M7     31
CONECT      CAI    3 CAJ  CAH  H1
CONECT      CAJ    3 CAI  CAK  H2
CONECT      CAK    3 CAJ  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAH  H5
CONECT      CAH    3 CAI  CAM  CAG
CONECT      CAG    2 CAH  CAF
CONECT      CAF    2 CAG  CAD
CONECT      CAD    4 CAF  NAE  CAC  H6
CONECT      NAE    3 CAD  CAA  H7
CONECT      CAA    4 NAE  CAN  CAB  H9
CONECT      CAN    4 CAA  H10  H11  H12
CONECT      CAB    4 CAA  OAO  CAC  H13
CONECT      OAO    2 CAB  H14
CONECT      CAC    4 CAD  CAB  OAP  H15
CONECT      OAP    2 CAC  H16
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAD
CONECT      H7     1 NAE
CONECT      H9     1 CAA
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAB
CONECT      H14    1 OAO
CONECT      H15    1 CAC
CONECT      H16    1 OAP
END   
HET    2M7             31
HETNAM     2M7 (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4
HETNAM   2 2M7 -diol
FORMUL      2M7    C13 H15 N1 O2

RESIDUE   2M8     34
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C22
CONECT      C22    4 O1   C23  C21  H22
CONECT      C23    4 C22  O13 H231 H232
CONECT      O13    2 C23  H13
CONECT      C21    3 C22  O1A  O1B
CONECT      O1A    1 C21
CONECT      O1B    2 C21  H1B
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H13    1 O13
CONECT      H1B    1 O1B
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    2M8             34
HETSYN     2M8 2-O-ALPHA-MANNOSYL-D-GLYCERATE; (2R)-3-hydroxy-2-(alpha
HETSYN   2 2M8 -D-mannosyloxy)propanoic acid; (2R)-3-hydroxy-2-(D-mann
HETSYN   3 2M8 osyloxy)propanoic acid; (2R)-3-hydroxy-2-(mannosyloxy)p
HETSYN   4 2M8 ropanoic acid
HETNAM     2M8 (2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic a
HETNAM   2 2M8 cid
FORMUL      2M8    C9 H16 O9

RESIDUE   2M9     42
CONECT      OAJ    2 SBD  H10
CONECT      SBD    4 OAJ  OAC  OAD  CAT
CONECT      OAC    1 SBD
CONECT      OAD    1 SBD
CONECT      CAT    3 SBD  CAM  CAX
CONECT      CAM    3 CAT  CAS  H1
CONECT      CAS    3 CAM  SBC  CAW
CONECT      SBC    4 CAS  OAA  OAB  OAI
CONECT      OAA    1 SBC
CONECT      OAB    1 SBC
CONECT      OAI    2 SBC  H11
CONECT      CAW    3 CAS  CAO  CBA
CONECT      CAO    3 CAW  CAP  H2
CONECT      CAP    3 CAO  CAY  H3
CONECT      CAX    3 CAT  CBA  CAQ
CONECT      CBA    3 CAW  CAX  CBB
CONECT      CBB    3 CBA  CAY  CAZ
CONECT      CAY    3 CAP  CBB  CAU
CONECT      CAQ    3 CAX  CAR  H4
CONECT      CAR    3 CAQ  CAZ  H5
CONECT      CAZ    3 CBB  CAR  CAV
CONECT      CAV    3 CAZ  OBF  CAN
CONECT      OBF    2 CAV  CAG
CONECT      CAG    4 OBF  H6   H7   H8
CONECT      CAN    3 CAV  CAU  H9
CONECT      CAU    3 CAY  CAN  SBE
CONECT      SBE    4 CAU  OAK  OAE  OAF
CONECT      OAK    1 SBE
CONECT      OAE    1 SBE
CONECT      OAF    2 SBE  H12
CONECT      H1     1 CAM
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAN
CONECT      H10    1 OAJ
CONECT      H11    1 OAI
CONECT      H12    1 OAF
END   
HET    2M9             42
HETNAM     2M9 8-methoxypyrene-1,3,6-trisulfonic acid
FORMUL      2M9    C17 H12 O10 S3

RESIDUE   2MA     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   HN6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2MA             40
HETNAM     2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      2MA    C11 H16 N5 O7 P1

RESIDUE   2MB     15
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C2'
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H3     1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    2MB             15
HETNAM     2MB 2-METHYL BUT-2-ENE
FORMUL      2MB    C5 H10

RESIDUE   2MC     93
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   C2M
CONECT      C3     3 C2   H11  H12
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H10    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
END   
HET    2MC             93
HETNAM     2MC METHACRYLYL-COENZYME A
FORMUL      2MC    C25 H40 N7 O17 P3 S1

RESIDUE   2MD     75
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O3B    2 PB   PA
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PB   C10
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C7
CONECT      C12    4 C11  S12  C13  H12
CONECT      S12    2 C12  HS2
CONECT      C13    4 C12  S13  C14  H13
CONECT      S13    2 C13  HS3
CONECT      C14    4 C13  N15  C7   H14
CONECT      N15    3 C14  C16  HNF
CONECT      C16    3 N15  C15  C20
CONECT      C15    3 C16  O14  N17
CONECT      O14    1 C15
CONECT      N17    3 C15  C17  HNH
CONECT      C17    3 N17  N16  N18
CONECT      N16    3 C17 HNG1 HNG2
CONECT      N18    2 C17  C20
CONECT      C20    3 C16  N18  N8
CONECT      N8     3 C20  C7   HN8
CONECT      C7     4 O11  C14  N8   H7
CONECT      PA     4 O3B  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO2B    1 O2B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HS2    1 S12
CONECT      H13    1 C13
CONECT      HS3    1 S13
CONECT      H14    1 C14
CONECT      HNF    1 N15
CONECT      HNH    1 N17
CONECT     HNG1    1 N16
CONECT     HNG2    1 N16
CONECT      HN8    1 N8
CONECT      H7     1 C7
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2MD             75
HETSYN     2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEO
HETSYN   2 2MD TIDE)
HETNAM     2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAP
HETNAM   2 2MD TO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,1
HETNAM   3 2MD 0-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
FORMUL      2MD    C20 H28 N10 O13 P2 S2

RESIDUE   2ME     12
CONECT      CA'    4 CB' HA'1 HA'2 HA'3
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    2ME             12
HETNAM     2ME METHOXYETHANE
FORMUL      2ME    C3 H8 O1

RESIDUE   2MG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  HN2
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2MG             41
HETNAM     2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      2MG    C11 H16 N5 O8 P1

RESIDUE   2MH     23
CONECT      N1     3 C5  HN11 HN12
CONECT      C5     4 N1   C6   C4   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   C7   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C7     4 C6   C2   H71  H72
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    2MH             23
HETNAM     2MH cis-4-methylcyclohexanamine
FORMUL      2MH    C7 H15 N1

RESIDUE   2MI     19
CONECT      CAJ    4 CAG HAJ1 HAJ2 HAJ3
CONECT      CAG    3 CAJ  CAC  NAE
CONECT      CAC    3 CAG  CAA  HAC
CONECT      CAA    3 CAC  CAD  CAB
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAH  CAF  HAI
CONECT      CAF    3 CAI  CAB  HAF
CONECT      CAB    3 CAA  CAF  NAE
CONECT      NAE    3 CAG  CAB  HAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 NAE
END   
HET    2MI             19
HETNAM     2MI 2-METHYL-1H-INDOLE
FORMUL      2MI    C9 H9 N1

RESIDUE   2MJ     27
CONECT      C13    4 C12  C47  C19  H1
CONECT      C9     4 C1   O1   H3   H4
CONECT      C1     4 C9   O10  C11  H5
CONECT      O10    2 C1   H6
CONECT      C11    4 C1   C12  N20  H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C47    4 C13  H10  H11  H12
CONECT      C19    4 C13  H13  H14  H15
CONECT      N20    3 C11  H16  H2
CONECT      O1     2 C9   H45
CONECT      H1     1 C13
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C1
CONECT      H6     1 O10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C47
CONECT      H11    1 C47
CONECT      H12    1 C47
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 N20
CONECT      H45    1 O1
CONECT      H2     1 N20
END   
HET    2MJ             27
HETNAM     2MJ (2R,3S)-3-amino-5-methylhexane-1,2-diol
FORMUL      2MJ    C7 H17 N1 O2

RESIDUE   2MK     81
CONECT      C27    3 O36  O28  N26
CONECT      O36    1 C27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H38  H39
CONECT      C30    3 C29  C35  C31
CONECT      C35    3 C30  C34  H44
CONECT      C34    3 C35  C33  H43
CONECT      C33    3 C34  C32  H42
CONECT      C32    3 C33  C31  H41
CONECT      C31    3 C30  C32  H40
CONECT      N26    3 C27  C25  H37
CONECT      C25    4 N26  C24  C37  H27
CONECT      C24    3 C25  O41  N23
CONECT      O41    1 C24
CONECT      C37    4 C25  C38  H28  H29
CONECT      C38    4 C37  C39  C40  H30
CONECT      C39    4 C38  H34  H35  H36
CONECT      C40    4 C38  H31  H32  H33
CONECT      N23    3 C24  C22  H26
CONECT      C22    4 N23  C21  C42  H2
CONECT      C21    3 C22  O46  N20
CONECT      O46    1 C21
CONECT      C42    4 C22  C43  H17  H18
CONECT      C43    4 C42  C44  C45  H19
CONECT      C44    4 C43  H23  H24  H25
CONECT      C45    4 C43  H20  H21  H22
CONECT      C13    4 C12  C47  C19  H1
CONECT      C9     4 C1   O1   H3   H4
CONECT      C1     4 C9   O10  C11  H5
CONECT      O10    2 C1   H6
CONECT      C11    4 C1   C12  N20  H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C47    4 C13  H10  H11  H12
CONECT      C19    4 C13  H13  H14  H15
CONECT      N20    3 C21  C11  H16
CONECT      O1     2 C9   H45
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H44    1 C35
CONECT      H43    1 C34
CONECT      H42    1 C33
CONECT      H41    1 C32
CONECT      H40    1 C31
CONECT      H37    1 N26
CONECT      H27    1 C25
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H34    1 C39
CONECT      H35    1 C39
CONECT      H36    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H26    1 N23
CONECT      H2     1 C22
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C43
CONECT      H23    1 C44
CONECT      H24    1 C44
CONECT      H25    1 C44
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H1     1 C13
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C1
CONECT      H6     1 O10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C47
CONECT      H11    1 C47
CONECT      H12    1 C47
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 N20
CONECT      H45    1 O1
END   
HET    2MK             81
HETSYN     2MK PHQ-Leu-Leu-Leu-ketoaldehyde, bound form
HETNAM     2MK N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydro
HETNAM   2 2MK xy-5-methylhexan-3-yl]-L-leucinamide
FORMUL      2MK    C27 H45 N3 O6

RESIDUE   2ML     25
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    2ML             25
HETNAM     2ML 2-METHYLLEUCINE
FORMUL      2ML    C7 H15 N1 O2

RESIDUE   2MM     26
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      SD     2 CE   CG
CONECT      CG     4 SD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   CN2  CN1
CONECT      CN2    4 N    HN2 HN2A HN2B
CONECT      CN1    4 N    HN1 HN1A HN1B
CONECT      OXT    2 C   HOXT
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN2    1 CN2
CONECT     HN2A    1 CN2
CONECT     HN2B    1 CN2
CONECT      HN1    1 CN1
CONECT     HN1A    1 CN1
CONECT     HN1B    1 CN1
CONECT     HOXT    1 OXT
END   
HET    2MM             26
HETNAM     2MM N,N-dimethyl-L-methionine
FORMUL      2MM    C7 H15 N1 O2 S1

RESIDUE   2MN     21
CONECT      OHD    2 CB6  HHD
CONECT      CB6    4 OHD  CB5  HB6  H6
CONECT      CB5    4 CB6  NC1  HB5  H5
CONECT      NC1    3 CB5  CC3  CC2
CONECT      CC3    3 NC1  CA5  NC4
CONECT      CA5    4 CC3 HA51 HA52 HA53
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC4  CC2  HC5
CONECT      CC2    3 NC1  CC5  NO
CONECT      NO     3 CC2  OB   OA
CONECT      OB     1 NO
CONECT      OA     1 NO
CONECT      HHD    1 OHD
CONECT      HB6    1 CB6
CONECT      H6     1 CB6
CONECT      HB5    1 CB5
CONECT      H5     1 CB5
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA53    1 CA5
CONECT      HC5    1 CC5
END   
HET    2MN             21
HETNAM     2MN Metronidazole
FORMUL      2MN    C6 H9 N3 O3

RESIDUE   2MO      3
CONECT      MO     2 OT1  OT2
CONECT      OT1    1 MO
CONECT      OT2    1 MO
END   
HET    2MO              3
HETNAM     2MO MOLYBDENUM (IV)OXIDE
FORMUL      2MO    Mo1 O2

RESIDUE   2MP     19
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    2MP             19
HETNAM     2MP 3,4-DIMETHYLPHENOL
FORMUL      2MP    C8 H10 O1

RESIDUE   2MQ     35
CONECT      C2     3 O19  N3   C1
CONECT      O19    1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N20  N5
CONECT      N20    3 C4  HN20 HN2A
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C16  C9
CONECT      C16    4 C10  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      C9     3 C10  N11  C8
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  N14  N13
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  H15 H15A H15B
CONECT      N13    2 C12  C8
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      HN3    1 N3
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN11    1 N11
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H7     1 C7
END   
HET    2MQ             35
HETNAM     2MQ 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H
HETNAM   2 2MQ -imidazo[4,5-g]quinazolin-8-one
FORMUL      2MQ    C12 H15 N7 O1

RESIDUE   2MR     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   CQ1
CONECT      CQ1    4 NH1 HQ11 HQ12 HQ13
CONECT      NH2    3 CZ   CQ2  HH2
CONECT      CQ2    4 NH2 HQ21 HQ22 HQ23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HQ11    1 CQ1
CONECT     HQ12    1 CQ1
CONECT     HQ13    1 CQ1
CONECT      HH2    1 NH2
CONECT     HQ21    1 CQ2
CONECT     HQ22    1 CQ2
CONECT     HQ23    1 CQ2
CONECT      HXT    1 OXT
END   
HET    2MR             32
HETNAM     2MR N3, N4-DIMETHYLARGININE
FORMUL      2MR    C8 H18 N4 O2

RESIDUE   2MT     21
CONECT      N      3 CA   CD1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD1
CONECT      CD1    4 N    SG   CD2  CD3
CONECT      CD2    4 CD1 HD21 HD22 HD23
CONECT      CD3    4 CD1 HD31 HD32 HD33
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT      HXT    1 OXT
END   
HET    2MT             21
HETSYN     2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID; (DMT)THIAZO
HETSYN   2 2MT LIDINE
HETNAM     2MT (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      2MT    C6 H11 N1 O2 S1

RESIDUE   2MU     40
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      C6'    4 O2' H6'1 H6'2 H6'3
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    2MU             40
HETNAM     2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      2MU    C11 H17 N2 O9 P1

RESIDUE   2MV     79
CONECT      O26    2 C26 HO26
CONECT      C26    4 O26  C27  C28  C25
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C26  H28 H28A H28B
CONECT      C25    4 C26  C23  H25 H25A
CONECT      C23    4 C25  C22  C24  H23
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C24    4 C23  O20  H24 H24A
CONECT      O20    2 C24  C20
CONECT      C20    4 C22  O20  C21  C17
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C13  C16  H17
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C11  C8   H9   H9A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    3 C5   C19  C1
CONECT      C19    3 C10  H19 H19A
CONECT      C1     4 C10  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   C29  H2
CONECT      C29    4 C2   H29 H29A H29B
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    2MV             79
HETNAM     2MV (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydrox
HETNAM   2 2MV y-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methy
HETNAM   3 2MV l-9,10-secoandrosta-5,7,10-triene-1,3-diol
FORMUL      2MV    C29 H46 O4

RESIDUE   2MX    137
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CCD  HN
CONECT      O      2 C    HO
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN4 HN4A
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      N10    3 C9   CAA  CCN
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      CAA    4 N10  HAA HAAA HAAB
CONECT      CAB    4 NCW  HAB HABA HABB
CONECT      NAD    3 CCG HNAD HNAA
CONECT      NAF    3 CCI HNAF HNAB
CONECT      OAH    1 CCA
CONECT      OAJ    2 CCC HOAJ
CONECT      OAK    1 CCD
CONECT      OAL    1 CCE
CONECT      OAN    1 CCC
CONECT      CAO    3 CAS  CCL  HAO
CONECT      CAP    3 CAT  CCL  HAP
CONECT      CAQ    3 CAU  CCM  HAQ
CONECT      CAR    3 CAV  CCM  HAR
CONECT      CAS    3 CAO  CCN  HAS
CONECT      CAT    3 CAP  CCN  HAT
CONECT      CAU    3 CAQ  CCO  HAU
CONECT      CAV    3 CAR  CCO  HAV
CONECT      CAX    3 NBO  CCK  HAX
CONECT      CAY    4 CAZ  CBA  HAY HAYA
CONECT      CAZ    4 CAY  CBB  HAZ HAZA
CONECT      CBA    4 CAY  CBC HBAA HBAB
CONECT      CBB    4 CAZ  CBD  HBB HBBA
CONECT      CBC    4 CBA  CBE  HBC HBCA
CONECT      CBD    4 CBB  CBF  HBD HBDA
CONECT      CBE    4 CBC  CBG  HBE HBEA
CONECT      CBF    4 CBD  NE2  HBF HBFA
CONECT      CBG    4 CBE  NBW  HBG  H61
CONECT      CBI    4 CBK  CCA  HBI HBIA
CONECT      CBK    4 CBI  CCU  HBK HBKA
CONECT      CBM    4 CCK  NCW  HBM HBMA
CONECT      NBO    2 CAX  CCQ
CONECT      NBQ    2 CCG  CCI
CONECT      NBS    2 CCG  CCQ
CONECT      NBU    2 CCK  CCS
CONECT      NBW    3 CBG  CCA  H62
CONECT      NBY    3 CCE  CCU HNBY
CONECT      CCA    3 OAH  CBI  NBW
CONECT      CCC    3 OAJ  OAN  CCU
CONECT      CCD    3 N    OAK  CCL
CONECT      CCE    3 OAL  NBY  CCM
CONECT      CCG    3 NAD  NBQ  NBS
CONECT      CCI    3 NAF  NBQ  CCS
CONECT      CCK    3 CAX  CBM  NBU
CONECT      CCL    3 CAO  CAP  CCD
CONECT      CCM    3 CAQ  CAR  CCE
CONECT      CCN    3 N10  CAS  CAT
CONECT      CCO    3 CAU  CAV  NCW
CONECT      CCQ    3 NBO  NBS  CCS
CONECT      CCS    3 NBU  CCI  CCQ
CONECT      CCU    4 CBK  NBY  CCC  HCU
CONECT      NCW    3 CAB  CBM  CCO
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CBF HNE2
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAF    1 NAF
CONECT     HNAB    1 NAF
CONECT     HOAJ    1 OAJ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT     HNBY    1 NBY
CONECT      HCU    1 CCU
CONECT     HNE2    1 NE2
CONECT      H61    1 CBG
CONECT      H62    1 NBW
END   
HET    2MX            137
HETNAM     2MX (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4
HETNAM   2 2MX -diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbo
HETNAM   3 2MX nyl]amino}-5-oxopentanoic acid) (non-preferred name)
FORMUL      2MX    C49 H62 N18 O8

RESIDUE   2MY     19
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     4 C2   H7   H7A  H7B
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HO1    1 O1
END   
HET    2MY             19
HETNAM     2MY 2,6-dimethylphenol
FORMUL      2MY    C8 H10 O1

RESIDUE   2MZ     12
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C2   H61  H62  H63
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2MZ             12
HETNAM     2MZ 2-METHYLIMIDAZOLE
FORMUL      2MZ    C4 H6 N2

RESIDUE   2N0     38
CONECT      O      1 C16
CONECT      C16    3 O    C4   C15
CONECT      C4     3 C16  C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C15    4 C16  C14  H2   H3
CONECT      C14    4 C15  C13  H4   H5
CONECT      C13    4 C14  C5   H6   H7
CONECT      C5     3 C4   C13  N
CONECT      N      3 C5   C2   C6
CONECT      C2     3 C3   N    C1
CONECT      C1     4 C2   C    H8   H9
CONECT      C      4 C1   H10  H11  H12
CONECT      C6     4 N    C7   H13  H14
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H15
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C11  C9   H17
CONECT      C9     3 C10  C8   H18
CONECT      C8     3 C7   C9   H19
CONECT      H1     1 C3
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C8
END   
HET    2N0             38
HETNAM     2N0 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
FORMUL      2N0    C17 H19 N1 O1

RESIDUE   2N2     62
CONECT      C11    3 C12  C08  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  O31
CONECT      C14    3 C13  C09  H3
CONECT      C15    3 C16  C20  C07
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  N24
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C20  O22  O23
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  O10
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  O32
CONECT      C07    4 C15  C03  C08  H4
CONECT      C08    3 C11  C07  C09
CONECT      C09    3 C14  C08  O10
CONECT      O10    2 C04  C09
CONECT      O22    2 C21  H11
CONECT      O23    1 C21
CONECT      N24    3 C18  C25  H12
CONECT      C25    3 N24  N26  S34
CONECT      N26    3 C25  C27  H13
CONECT      C27    4 N26  C28  H14  H15
CONECT      C28    4 C27  C29  H16  H17
CONECT      C29    4 C28  C30  H18  H19
CONECT      C30    4 C29  C33  H20  H21
CONECT      O31    2 C13  H26
CONECT      O32    2 C06  H22
CONECT      C33    4 C30  C35  H23  H24
CONECT      S34    1 C25
CONECT      C35    3 C33  O36  H25
CONECT      O36    1 C35
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C05
CONECT      H11    1 O22
CONECT      H12    1 N24
CONECT      H13    1 N26
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 O32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C35
CONECT      H4     1 C07
CONECT      H26    1 O31
END   
HET    2N2             62
HETNAM     2N2 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carba
HETNAM   2 2N2 mothioyl]amino}benzoic acid
FORMUL      2N2    C27 H26 N2 O6 S1

RESIDUE   2N5     50
CONECT      C1     3 C2   C4   O13
CONECT      C2     3 C1   C3   N14
CONECT      C3     3 C2   C6   H30
CONECT      C4     3 C1   C5   H31
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C9   C12
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   N11  O24
CONECT      N11    3 C10  C25  H32
CONECT      C12    3 C8   C18  C22
CONECT      O13    2 C1   C15
CONECT      N14    3 C2   S26  H33
CONECT      C15    4 O13  C16  C17  H34
CONECT      C16    4 C15  H35  H36  H37
CONECT      C17    4 C15  H38  H39  H40
CONECT      C18    3 C12  C19  H41
CONECT      C19    3 C18  C20  H42
CONECT      C20    3 C19  C21  F23
CONECT      C21    3 C20  C22  H43
CONECT      C22    3 C12  C21  H44
CONECT      F23    1 C20
CONECT      O24    1 C10
CONECT      C25    4 N11  H45  H46  H47
CONECT      S26    4 N14  C27  O28  O29
CONECT      C27    4 S26  H48  H49  H50
CONECT      O28    1 S26
CONECT      O29    1 S26
CONECT      H30    1 C3
CONECT      H31    1 C4
CONECT      H32    1 N11
CONECT      H33    1 N14
CONECT      H34    1 C15
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C16
CONECT      H38    1 C17
CONECT      H39    1 C17
CONECT      H40    1 C17
CONECT      H41    1 C18
CONECT      H42    1 C19
CONECT      H43    1 C21
CONECT      H44    1 C22
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C27
END   
HET    2N5             50
HETNAM     2N5 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5
HETNAM   2 2N5 -(propan-2-yloxy)-1-benzofuran-3-carboxamide
FORMUL      2N5    C20 H21 F1 N2 O5 S1

RESIDUE   2N6     35
CONECT      C19    4 C17  H1   H2   H3
CONECT      C17    3 C19  C16  C5
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C18  C14
CONECT      C18    4 C15  H5   H6   H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C5   H9
CONECT      C5     3 C17  C13  C4
CONECT      C4     3 C5   C8   N1
CONECT      C8     3 C4   C9   C12
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   S6   N3
CONECT      S6     2 C2   C7
CONECT      C7     4 S6   H10  H11  H12
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N10
CONECT      N10    3 C9   C11  H13
CONECT      C11    3 N10  C12  H14
CONECT      C12    3 C8   C11  C20
CONECT      C20    2 C12  N21
CONECT      N21    1 C20
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 N10
CONECT      H14    1 C11
END   
HET    2N6             35
HETNAM     2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,
HETNAM   2 2N6 3-d]pyrimidine-5-carbonitrile
FORMUL      2N6    C16 H14 N4 S1

RESIDUE   2N7     92
CONECT      C1     3 C2   C4   C40
CONECT      C2     3 C1   C3   H49
CONECT      C3     3 C2   C6   H50
CONECT      C4     3 C1   C5   H51
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N9   C18
CONECT      N9     3 C5   C8   C10
CONECT      C10    4 N9   C25  H52  H53
CONECT      C11    4 C7   C12  C16  H54
CONECT      C12    4 C11  C13  H55  H56
CONECT      C13    4 C12  C14  H57  H58
CONECT      C14    4 C13  C15  H59  H60
CONECT      C15    4 C14  C16  H61  H62
CONECT      C16    4 C11  C15  H63  H64
CONECT      C17    3 C18  C22  C26
CONECT      C18    3 C8   C17  C19
CONECT      C19    3 C18  C20  H65
CONECT      C20    3 C19  C21  H66
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H67
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  H68  H69  H70
CONECT      C25    4 C10  C26  C27  C28
CONECT      C26    4 C17  C25  C27  H29
CONECT      C27    4 C25  C26  H71  H72
CONECT      C28    3 C25  N30  O31
CONECT      N30    3 C28  C32  C36
CONECT      O31    1 C28
CONECT      C32    4 N30  C33  C37  H73
CONECT      C33    4 C32  N34  H74  H75
CONECT      N34    3 C33  C35  C39
CONECT      C35    4 N34  C36  H76  H77
CONECT      C36    4 N30  C35  C38  H78
CONECT      C37    4 C32  C38  H79  H80
CONECT      C38    4 C36  C37  H81  H82
CONECT      C39    4 N34  H83  H84  H85
CONECT      C40    3 C1   O41  N42
CONECT      O41    1 C40
CONECT      N42    3 C40  S43  H86
CONECT      S43    4 N42  N44  O45  O46
CONECT      N44    3 S43  C47  C48
CONECT      O45    1 S43
CONECT      O46    1 S43
CONECT      C47    4 N44  H87  H88  H89
CONECT      C48    4 N44  H90  H91  H92
CONECT      H49    1 C2
CONECT      H50    1 C3
CONECT      H51    1 C4
CONECT      H52    1 C10
CONECT      H53    1 C10
CONECT      H54    1 C11
CONECT      H55    1 C12
CONECT      H56    1 C12
CONECT      H57    1 C13
CONECT      H58    1 C13
CONECT      H59    1 C14
CONECT      H60    1 C14
CONECT      H61    1 C15
CONECT      H62    1 C15
CONECT      H63    1 C16
CONECT      H64    1 C16
CONECT      H65    1 C19
CONECT      H66    1 C20
CONECT      H67    1 C22
CONECT      H68    1 C24
CONECT      H69    1 C24
CONECT      H70    1 C24
CONECT      H29    1 C26
CONECT      H71    1 C27
CONECT      H72    1 C27
CONECT      H73    1 C32
CONECT      H74    1 C33
CONECT      H75    1 C33
CONECT      H76    1 C35
CONECT      H77    1 C35
CONECT      H78    1 C36
CONECT      H79    1 C37
CONECT      H80    1 C37
CONECT      H81    1 C38
CONECT      H82    1 C38
CONECT      H83    1 C39
CONECT      H84    1 C39
CONECT      H85    1 C39
CONECT      H86    1 N42
CONECT      H87    1 C47
CONECT      H88    1 C47
CONECT      H89    1 C47
CONECT      H90    1 C48
CONECT      H91    1 C48
CONECT      H92    1 C48
END   
HET    2N7             92
HETNAM     2N7 (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methox
HETNAM   2 2N7 y-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl
HETNAM   3 2N7 ]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1
HETNAM   4 2N7 -a][2]benzazepine-5-carboxamide
FORMUL      2N7    C36 H45 N5 O5 S1

RESIDUE   2N8     48
CONECT      O29    1 S27
CONECT      S27    4 O29  O30  C28  C23
CONECT      O30    1 S27
CONECT      C28    4 S27  H1   H2   H3
CONECT      C23    3 S27  C22  C24
CONECT      C22    3 C23  C21  H4
CONECT      C21    3 C22  C10  H5
CONECT      C24    3 C23 CL26  C25
CONECT     CL26    1 C24
CONECT      C25    3 C24  C10  H6
CONECT      C10    3 C21  C25  C9
CONECT      C9     4 C10  C8   C11  H7
CONECT      C8     4 C9   C3   H8   H9
CONECT      C3     4 C8   C4   C2   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   C1   H13  H14
CONECT      C1     3 C5   O6   C2
CONECT      O6     1 C1
CONECT      C2     4 C3   C1   H15  H16
CONECT      C11    3 C9   O13  N14
CONECT      O13    1 C11
CONECT      N14    3 C11  C15  H17
CONECT      C15    3 N14  N16  C20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H18
CONECT      C18    3 C17  N19  H19
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H20
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C22
CONECT      H5     1 C21
CONECT      H6     1 C25
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 N14
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C20
END   
HET    2N8             48
HETNAM     2N8 (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-ox
HETNAM   2 2N8 ocyclopentyl]-N-(pyrazin-2-yl)propanamide
FORMUL      2N8    C19 H20 Cl1 N3 O4 S1

RESIDUE   2N9     28
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAD    3 CAE  CAF  H4
CONECT      CAE    3 CAD  CAG  H5
CONECT      CAF    3 CAD  CAO  H6
CONECT      CAG    3 CAE  CAP  H7
CONECT      CAH    3 CAN  NAJ  H8
CONECT      CAI    4 CAA  OAK  H9   H10
CONECT      CAL    3 CAN  OAC  OAK
CONECT      CAM    3 CAN  CAP  NAB
CONECT      CAN    3 CAH  CAL  CAM
CONECT      CAO    3 CAF  CAP  NAJ
CONECT      CAP    3 CAG  CAM  CAO
CONECT      NAB    3 CAM  H11  H12
CONECT      NAJ    2 CAH  CAO
CONECT      OAC    1 CAL
CONECT      OAK    2 CAI  CAL
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 NAB
CONECT      H12    1 NAB
END   
HET    2N9             28
HETNAM     2N9 ethyl 4-aminoquinoline-3-carboxylate
FORMUL      2N9    C12 H12 N2 O2

RESIDUE   2NA     22
CONECT      C1     3 C2   C6   C30
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C30  H9
CONECT      C30    3 C1   C9   H30
CONECT      C31    4 C3   O31  H31 H31A
CONECT      O31    2 C31 HO31
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO31    1 O31
END   
HET    2NA             22
HETSYN     2NA Naphthalenemethanol
HETNAM     2NA naphthalen-2-ylmethanol
FORMUL      2NA    C11 H10 O1

RESIDUE   2NB     21
CONECT      OAB    1 NAN
CONECT      NAN    3 OAB  OAC  CAK
CONECT      OAC    1 NAN
CONECT      CAK    3 NAN  CAH  CAJ
CONECT      CAH    3 CAK  NAI  H1
CONECT      NAI    2 CAH  CAL
CONECT      CAL    3 NAI  CAF  CAM
CONECT      CAF    3 CAL  CAD  H2
CONECT      CAD    3 CAF  CAE  H3
CONECT      CAE    3 CAD  CAG  H4
CONECT      CAG    3 CAE  CAM  H5
CONECT      CAM    3 CAL  CAG  CAJ
CONECT      CAJ    3 CAK  CAM  NAA
CONECT      NAA    3 CAJ  H6   H7
CONECT      H1     1 CAH
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    2NB             21
HETNAM     2NB 3-nitroquinolin-4-amine
FORMUL      2NB    C9 H7 N3 O2

RESIDUE   2NC    122
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C1   CA1  H4
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 CG21  HB1
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N2     3 C2   CA2  H5
CONECT      CA2    4 N2   C3   CB2  HA2
CONECT      C3     4 CA2  N3  HC31 HC32
CONECT      CB2    4 CA2  CG   HB2  HB3
CONECT      CG     4 CB2  CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      N3     3 C3   CA3  H6
CONECT      CA3    4 N3   C4   CB3  HA3
CONECT      C4     3 CA3  O3   N4
CONECT      O3     1 C4
CONECT      CB3    4 CA3  CG3 HB21 HB31
CONECT      CG3    4 CB3  CD2 HG27 HG31
CONECT      CD2    4 CG3  CE1 HD21 HD31
CONECT      CE1    4 CD2 HE11 HE21 HE31
CONECT      N4     3 C4   CA4  H7
CONECT      CA4    4 N4   C5   CB4  HA4
CONECT      C5     3 CA4  O4   N5
CONECT      O4     1 C5
CONECT      CB4    4 CA4  CG4 HB22 HB32
CONECT      CG4    4 CB4  CD3 HG28 HG32
CONECT      CD3    3 CG4  OE1  NE2
CONECT      OE1    1 CD3
CONECT      NE2    3 CD3 HE22 HE23
CONECT      N5     3 C5   CA5  H8
CONECT      CA5    4 N5   C6   CB5  HA5
CONECT      C6     3 CA5  O5   N6
CONECT      O5     1 C6
CONECT      CB5    4 CA5  CG5 HB23 HB33
CONECT      CG5    4 CB5  CD4 HG29 HG33
CONECT      CD4    4 CG5  NE  HD22 HD32
CONECT      NE     3 CD4  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N6     3 C6   HN1  HN2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H4     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      H5     1 N2
CONECT      HA2    1 CA2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HB2    1 CB2
CONECT      HB3    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H6     1 N3
CONECT      HA3    1 CA3
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT     HG27    1 CG3
CONECT     HG31    1 CG3
CONECT     HD21    1 CD2
CONECT     HD31    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE1
CONECT     HE31    1 CE1
CONECT      H7     1 N4
CONECT      HA4    1 CA4
CONECT     HB22    1 CB4
CONECT     HB32    1 CB4
CONECT     HG28    1 CG4
CONECT     HG32    1 CG4
CONECT     HE22    1 NE2
CONECT     HE23    1 NE2
CONECT      H8     1 N5
CONECT      HA5    1 CA5
CONECT     HB23    1 CB5
CONECT     HB33    1 CB5
CONECT     HG29    1 CG5
CONECT     HG33    1 CG5
CONECT     HD22    1 CD4
CONECT     HD32    1 CD4
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N6
CONECT      HN2    1 N6
END   
HET    2NC            122
HETSYN     2NC p2/NC
HETNAM     2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl
HETNAM   2 2NC }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L
HETNAM   3 2NC -ornithinamide
FORMUL      2NC    C35 H68 N11 O8 1+

RESIDUE   2ND     30
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    2ND             30
HETNAM     2ND 2'-DEOXYINOSINE
FORMUL      2ND    C10 H12 N4 O4

RESIDUE   2NE     97
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C36
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  O05  H7   H8
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    2 P06  H9
CONECT      O08    1 P06
CONECT      O09    2 P06  P10
CONECT      P10    4 O09  O11  O12  O13
CONECT      O11    2 P10  H10
CONECT      O12    1 P10
CONECT      O13    2 P10  C14
CONECT      C14    4 O13  C15  H11  H12
CONECT      C15    4 C14  O16  C20  H13
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  N26  H14
CONECT      C18    4 C17  O19  C20  H15
CONECT      O19    2 C18  H16
CONECT      C20    4 C15  C18  O21  H17
CONECT      O21    2 C20  P22
CONECT      P22    4 O21  O23  O24  O25
CONECT      O23    1 P22
CONECT      O24    2 P22  H18
CONECT      O25    2 P22  H19
CONECT      N26    3 C17  C27  C35
CONECT      C27    3 N26  N28  H20
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  C35
CONECT      C30    3 C29  N31  N32
CONECT      N31    3 C30  H21  H22
CONECT      N32    2 C30  C33
CONECT      C33    3 N32  N34  H23
CONECT      N34    2 C33  C35
CONECT      C35    3 N26  C29  N34
CONECT      C36    4 C02  O37  C38  H24
CONECT      O37    2 C36  H25
CONECT      C38    3 C36  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H26
CONECT      C41    4 N40  C42  H27  H28
CONECT      C42    4 C41  C43  H29  H30
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46  H31
CONECT      C46    4 N45  C47  H32  H33
CONECT      C47    4 C46  S48  H34  H35
CONECT      S48    2 C47  C49
CONECT      C49    3 S48  O50  C51
CONECT      O50    1 C49
CONECT      C51    3 C49  C52  C57
CONECT      C52    3 C51  O53  C54
CONECT      O53    2 C52  H36
CONECT      C54    3 C52  C55  H37
CONECT      C55    3 C54  C56  H38
CONECT      C56    3 C55  C57  H39
CONECT      C57    3 C51  C56  H40
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
xxCONECT      H9     1 O07
xxCONECT      H10    1 O11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O19
CONECT      H17    1 C20
xxCONECT      H18    1 O24
xxCONECT      H19    1 O25
CONECT      H20    1 C27
CONECT      H21    1 N31
CONECT      H22    1 N31
CONECT      H23    1 C33
CONECT      H24    1 C36
CONECT      H25    1 O37
CONECT      H26    1 N40
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 N45
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 O53
CONECT      H37    1 C54
CONECT      H38    1 C55
CONECT      H39    1 C56
CONECT      H40    1 C57
END   
HET    2NE             97
HETNAM     2NE Salicylyl CoA
FORMUL      2NE    C28 H40 N7 O18 P3 S1

RESIDUE   2NF     70
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N HN7N HN7A
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1D
CONECT      C2D    4 C1D  F2D  C3D  H2D
CONECT      F2D    1 C2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H5B H5BA
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     HN7N    1 N7N
CONECT     HN7A    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
xxCONECT     HO2A    1 O2A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H8A    1 C8A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H2A    1 C2A
END   
HET    2NF             70
HETSYN     2NF nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine di
HETSYN   2 2NF nucleotide
HETNAM     2NF [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxol
HETNAM   2 2NF an-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-
HETNAM   3 2NF carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan
HETNAM   4 2NF -2-yl]methyl phosphate
FORMUL      2NF    C21 H26 F1 N7 O13 P2

RESIDUE   2NG     59
CONECT      OAI    2 SBN  H18
CONECT      SBN    4 OAI  OAF  OAG  CBI
CONECT      OAF    1 SBN
CONECT      OAG    1 SBN
CONECT      CBI    3 SBN  CBK  CAR
CONECT      CBK    3 CBI  CBJ  CBF
CONECT      CAR    3 CBI  CAM  H1
CONECT      CAM    3 CAR  CAU  H2
CONECT      CAU    3 CAM  CBJ  H3
CONECT      CBJ    3 CBK  CAU  CBH
CONECT      CBH    3 CBJ  SBM  CAT
CONECT      SBM    4 CBH  OAH  OAE  OAD
CONECT      OAH    1 SBM
CONECT      OAE    2 SBM  H19
CONECT      OAD    1 SBM
CONECT      CAT    3 CBH  CAS  H4
CONECT      CAS    3 CAT  CBF  H5
CONECT      CBF    3 CBK  CAS  NAY
CONECT      NAY    3 CBF  CBA  H6
CONECT      CBA    3 NAY  OAC  CBD
CONECT      OAC    1 CBA
CONECT      CBD    3 CBA  CAV  CAQ
CONECT      CAV    3 CBD  CBE  H7
CONECT      CAQ    3 CBD  CAO  H8
CONECT      CAO    3 CAQ  CBB  H9
CONECT      CBB    3 CAO  CAA  CBE
CONECT      CAA    4 CBB  H10  H11  H12
CONECT      CBE    3 CAV  CBB  NAX
CONECT      NAX    3 CBE  CAZ  H13
CONECT      CAZ    3 NAX  OAB  CBC
CONECT      OAB    1 CAZ
CONECT      CBC    3 CAZ  CAW  CAN
CONECT      CAW    3 CBC  CBG  H14
CONECT      CAN    3 CBC  CAL  H15
CONECT      CAL    3 CAN  CAP  H16
CONECT      CAP    3 CAL  CBG  H17
CONECT      CBG    3 CAW  CAP  NBL
CONECT      NBL    3 CBG  OAK  OAJ
CONECT      OAK    1 NBL
CONECT      OAJ    1 NBL
CONECT      H1     1 CAR
CONECT      H2     1 CAM
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAS
CONECT      H6     1 NAY
CONECT      H7     1 CAV
CONECT      H8     1 CAQ
CONECT      H9     1 CAO
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 NAX
CONECT      H14    1 CAW
CONECT      H15    1 CAN
CONECT      H16    1 CAL
CONECT      H17    1 CAP
CONECT      H18    1 OAI
CONECT      H19    1 OAE
END   
HET    2NG             59
HETNAM     2NG 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)nap
HETNAM   2 2NG hthalene-1,5-disulfonic acid
FORMUL      2NG    C25 H19 N3 O10 S2

RESIDUE   2NH    110
CONECT      CD1    4 CG4 HD11 HD12 HD13
CONECT      CG4    4 CD1  CB4 HG41 HG42
CONECT      CB4    4 CG4  CG3  CA4  HB4
CONECT      CG3    4 CB4 HG31 HG32 HG33
CONECT      CA4    4 CB4  N3   C22  HA4
CONECT      N3     3 CA4  C19  HN3
CONECT      C19    3 N3   O20  CA3
CONECT      O20    1 C19
CONECT      CA3    4 C19  N2   CB3  HA3
CONECT      N2     3 CA3  C17  HN2
CONECT      C17    3 N2   O18  CA2
CONECT      O18    1 C17
CONECT      CA2    4 C17  CB2  N    HA2
CONECT      CB2    4 CA2  SG  HB21 HB22
CONECT      SG     2 CB2  C
CONECT      C      4 SG   C2   H1   H2A
CONECT      C2     3 C    C1   H2
CONECT      C1     3 C2   C4   C3
CONECT      C4     4 C1   H41  H42  H43
CONECT      C3     4 C1   C5   H31  H32
CONECT      C5     4 C3   C7   H51  H52
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C8   C9
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      N      3 CA2  C15  HN
CONECT      C15    3 N    CA   O16
CONECT      CA     4 C15  HA1 HA2A HA3A
CONECT      O16    1 C15
CONECT      CB3    4 CA3  CG1  CG2  HB3
CONECT      CG1    4 CB3 HG11 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT      C22    3 CA4  O23  N4
CONECT      O23    1 C22
CONECT      N4     3 C22  CA5  HN4
CONECT      CA5    4 N4   CB5  C24  HA5
CONECT      CB5    4 CA5  CG  HB51 HB52
CONECT      CG     4 CB5  SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C24    3 CA5  OT1  OT2
CONECT      OT1    1 C24
CONECT      OT2    2 C24  HT2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT      HB4    1 CB4
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA4    1 CA4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT     HA2A    1 CA
CONECT     HA3A    1 CA
CONECT      HB3    1 CB3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN4    1 N4
CONECT      HA5    1 CA5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HT2    1 OT2
END   
HET    2NH            110
HETNAM     2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN
HETNAM   2 2NH YL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE
FORMUL      2NH    C36 H62 N4 O6 S2

RESIDUE   2NI     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    2 C10  N1
CONECT      N1     1 C13
CONECT      O1     2 C3   C14
CONECT      C14    4 O1   C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15  C16  C17
CONECT      C16    4 N2  H161 H162 H163
CONECT      C17    3 N2   O2   N3
CONECT      O2     1 C17
CONECT      N3     3 C17  O3   HN3
CONECT      O3     2 N3   HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN3    1 N3
CONECT      HO3    1 O3
END   
HET    2NI             40
HETNAM     2NI N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROX
HETNAM   2 2NI Y-N-METHYLUREA
FORMUL      2NI    C17 H17 N3 O3

RESIDUE   2NJ     35
CONECT      O      1 C9
CONECT      C9     3 O    N    C8
CONECT      N      3 C9   C    C1
CONECT      C      4 N    H1   H2   H3
CONECT      C8     4 C9   C7   H4   H5
CONECT      C7     4 C8   C10  N1   H6
CONECT      C10    3 C7   C15  C11
CONECT      C15    3 C10  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      N1     3 C7   C6   H12
CONECT      C6     3 N1   C1   C5
CONECT      C1     3 N    C6   C2
CONECT      C5     3 C6   C4   H13
CONECT      C4     3 C5   C3   H14
CONECT      C3     3 C4   C2   H15
CONECT      C2     3 C1   C3   H16
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 N1
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 C3
CONECT      H16    1 C2
END   
HET    2NJ             35
HETNAM     2NJ (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzod
HETNAM   2 2NJ iazepin-2-one
FORMUL      2NJ    C16 H16 N2 O1

RESIDUE   2NK     49
CONECT      C1     3 N1   C5   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   C8   C12
CONECT      C7     3 C4   C13  C17
CONECT      C8     3 C6   C9   H4
CONECT      C9     3 C8   C10  F1
CONECT      C10    3 C9   C11  O1
CONECT      C11    3 C10  C12  F2
CONECT      C12    3 C6   C11  H5
CONECT      F1     1 C9
CONECT      C13    3 C7   C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  N2
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C7   C16  H9
CONECT      O1     2 C10  H10
CONECT      F2     1 C11
CONECT      N2     3 C15  C18  C21
CONECT      C18    4 N2   C19  H11  H12
CONECT      C19    4 C18  N3   H13  H14
CONECT      N3     3 C19  C20  C22
CONECT      C20    4 N3   C21  H16  H17
CONECT      C21    4 N2   C20  H18  H19
CONECT      C22    4 N3   H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 O1
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
END   
HET    2NK             49
HETNAM     2NK 2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyr
HETNAM   2 2NK idin-3-yl}phenol
FORMUL      2NK    C22 H21 F2 N3 O1

RESIDUE   2NL     34
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   O1   H1   H2
CONECT      C3     3 C8   C4   O1
CONECT      C7     3 C8   N1   C6
CONECT      C8     3 C3   C7   H3
CONECT      C9     3 C10  N2   N1
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  CL
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  N2   H6
CONECT      CL     1 C11
CONECT      N2     2 C9   C13
CONECT      N1     3 C7   C9   H7
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C3   C5   H10
CONECT      O1     2 C2   C3
CONECT      O      1 C1
CONECT      N      3 C1   C    H11
CONECT      C      4 N    H12  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N1
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 N
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    2NL             34
HETNAM     2NL 2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacet
HETNAM   2 2NL amide
FORMUL      2NL    C14 H14 Cl1 N3 O2

RESIDUE   2NM     26
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C8   N1   C5
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  N
CONECT      C10    4 C9   F2   F    F1
CONECT      F2     1 C10
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      N      3 C9   N1   H4
CONECT      N1     2 C7   N
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C3   C5   H5
CONECT      C6     3 C1   C5   H6
CONECT      O      2 C1   C
CONECT      C      4 O    H7   H8   H9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 N
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    2NM             26
HETNAM     2NM 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
FORMUL      2NM    C11 H9 F3 N2 O1

RESIDUE   2NO      3
CONECT      N      2 O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
END   
HET    2NO              3
HETNAM     2NO NITROGEN DIOXIDE
FORMUL      2NO    N1 O2

RESIDUE   2NP     26
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     4 C1   N2   C3   H21
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   H81  H82
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      H12    1 O12
CONECT      H21    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H72    1 O72
END   
HET    2NP             26
HETNAM     2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID
FORMUL      2NP    C8 H13 N1 O4

RESIDUE   2NQ     54
CONECT      N1     2 C21  C22
CONECT      N2     2 C8   C17
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C22  N4
CONECT      C3     3 C4   S1   C24
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C23  H3
CONECT      C6     3 C23  C24  H4
CONECT      C7     3 C18  C19  H5
CONECT      C8     3 N2   C15  C18
CONECT      C9     3 C15  C19  H6
CONECT      C10    3 N3   C15  C16
CONECT      C11    4 C12  N3   H7   H8
CONECT      C12    4 C11  O1   H9   H10
CONECT      C13    4 C14  N3   H11  H12
CONECT      O1     2 C12  C14
CONECT      C14    4 C13  O1   H13  H14
CONECT      N3     3 C10  C11  C13
CONECT      C15    3 C8   C9   C10
CONECT      C16    3 C10  C17  H15
CONECT      C17    3 N2   C16  H16
CONECT      C18    3 C7   C8   H17
CONECT      C19    3 C7   C9   C20
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 N1   C20  H18
CONECT      C22    3 N1   C2   CL1
CONECT      CL1    1 C22
CONECT      N4     3 C2   S1   H19
CONECT      S1     4 C3   N4   O2   O3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C23    3 C5   C6   F1
CONECT      F1     1 C23
CONECT      C24    3 C3   C6   H20
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 N4
CONECT      H20    1 C24
END   
HET    2NQ             54
HETNAM     2NQ N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-
HETNAM   2 2NQ 3-yl}-4-fluorobenzenesulfonamide
FORMUL      2NQ    C24 H20 Cl1 F1 N4 O3 S1

RESIDUE   2NR     52
CONECT      F      1 C8
CONECT      C8     3 F    C9   C7
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   C11  H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  O2   C7
CONECT      O2     2 C12  C13
CONECT      C13    4 O2   H4   H5   H6
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C3   C1   N1
CONECT      C1     3 C6   C2   O1
CONECT      N1     2 C2   C14
CONECT      C14    3 N1   O1   N2
CONECT      O1     2 C1   C14
CONECT      N2     3 C14  C15  H10
CONECT      C15    3 N2   C20  C16
CONECT      C20    3 C15  C19  H11
CONECT      C19    3 C20  O3   C18
CONECT      O3     2 C19  C21
CONECT      C21    4 O3   H12  H13  H14
CONECT      C18    3 C19  O4   C17
CONECT      O4     2 C18  C22
CONECT      C22    4 O4   H15  H16  H17
CONECT      C17    3 C18  C16  O5
CONECT      C16    3 C15  C17  H18
CONECT      O5     2 C17  C23
CONECT      C23    4 O5   H19  H20  H21
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 N2
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C16
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    2NR             52
HETNAM     2NR 7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)
HETNAM   2 2NR -1,3-benzoxazol-2-amine
FORMUL      2NR    C23 H21 F1 N2 O5

RESIDUE   2NS     51
CONECT      C23    4 O4   H1   H2   H3
CONECT      O4     2 C23  C17
CONECT      C17    3 O4   C16  C18
CONECT      C16    3 C17  C15  H4
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  C22
CONECT      C22    4 O3   H5   H6   H7
CONECT      C19    3 C18  O2   C20
CONECT      O2     2 C19  C21
CONECT      C21    4 O2   H8   H9   H10
CONECT      C20    3 C19  C15  H11
CONECT      C15    3 C16  C20  N4
CONECT      N4     3 C15  C14  H12
CONECT      C14    3 N4   O1   N3
CONECT      O1     2 C14  C1
CONECT      N3     2 C14  C2
CONECT      C2     3 N3   C3   C1
CONECT      C3     3 C2   C4   H13
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 O1   C2   C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   N1   C11
CONECT      N1     3 C12  C13  H16
CONECT      C13    3 N1   N2   H17
CONECT      N2     2 C13  C11
CONECT      C11    3 C12  N2   C10
CONECT      C10    3 C11  C9   H19
CONECT      C9     3 C10  C8   H20
CONECT      C8     3 C7   C9   H21
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C16
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 N4
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 N1
CONECT      H17    1 C13
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C8
END   
HET    2NS             51
HETNAM     2NS 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3
HETNAM   2 2NS -benzoxazol-2-amine
FORMUL      2NS    C23 H20 N4 O4

RESIDUE   2NT     50
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  NE'
CONECT      NE'    3 OD'  CF'  HE'
CONECT      CF'    4 NE'  OG' HF'1 HF'2
CONECT      OG'    2 CF'  HG'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      HE'    1 NE'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT      HG'    1 OG'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2NT             50
HETNAM     2NT 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'-
HETNAM   2 2NT MONOPHOSPHATE
FORMUL      2NT    C13 H22 N3 O11 P1

RESIDUE   2NU     26
CONECT      C1     4 N1   H2   H3   H1
CONECT      C2     3 C3   N1   O1
CONECT      C3     4 C2   N2   H5   H4
CONECT      C4     3 C5   N2   H6
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C5   N3   H7
CONECT      C7     4 C8   C9   N1   H8
CONECT      C8     4 C7   C9   H10  H9
CONECT      C9     4 C7   C8   H12  H11
CONECT      N1     3 C1   C2   C7
CONECT      N2     3 C3   C4   N3
CONECT      N3     2 C6   N2
CONECT      O1     1 C2
CONECT      BR1    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H5     1 C3
CONECT      H4     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H10    1 C8
CONECT      H9     1 C8
CONECT      H12    1 C9
CONECT      H11    1 C9
END   
HET    2NU             26
HETNAM     2NU 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl
HETNAM   2 2NU -ethanamide
FORMUL      2NU    C9 H12 Br1 N3 O1

RESIDUE   2NV     48
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C2A  H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H5   H5A
CONECT      C6     4 C5   O7   H6   H6A
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  O16  H15 H15A
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
END   
HET    2NV             48
HETSYN     2NV Jeffamine ED-2001
HETNAM     2NV 3,6,9,12,15-pentaoxaoctadecan-17-amine
FORMUL      2NV    C13 H29 N1 O5

RESIDUE   2NW     19
CONECT      BR     1 CAI
CONECT      CAI    3 BR   CAG  CAJ
CONECT      CAG    3 CAI  NAH  H1
CONECT      NAH    2 CAG  CAK
CONECT      CAK    3 NAH  CAE  CAL
CONECT      CAE    3 CAK  CAC  H2
CONECT      CAC    3 CAE  CAD  H3
CONECT      CAD    3 CAC  CAF  H4
CONECT      CAF    3 CAD  CAL  H5
CONECT      CAL    3 CAK  CAF  CAJ
CONECT      CAJ    3 CAI  CAL  NAA
CONECT      NAA    3 CAJ  H6   H7
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    2NW             19
HETNAM     2NW 3-bromoquinolin-4-amine
FORMUL      2NW    C9 H7 Br1 N2

RESIDUE   2NX     27
CONECT      CAA    4 OAK  H1   H2   H3
CONECT      OAK    2 CAA  PAO
CONECT      PAO    4 OAK  OAL  OAD  NAJ
CONECT      OAL    2 PAO  CAB
CONECT      CAB    4 OAL  H4   H5   H6
CONECT      OAD    1 PAO
CONECT      NAJ    3 PAO  CAM  H7
CONECT      CAM    3 NAJ  OAC  CAN
CONECT      OAC    1 CAM
CONECT      CAN    3 CAM  CAH  CAI
CONECT      CAH    3 CAN  CAF  H8
CONECT      CAF    3 CAH  CAE  H9
CONECT      CAE    3 CAF  CAG  H10
CONECT      CAG    3 CAE  CAI  H11
CONECT      CAI    3 CAN  CAG  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 NAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAF
CONECT      H10    1 CAE
CONECT      H11    1 CAG
CONECT      H12    1 CAI
END   
HET    2NX             27
HETNAM     2NX dimethyl benzoylphosphoramidate
FORMUL      2NX    C9 H12 N1 O4 P1

RESIDUE   2NY     32
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  NAP  H4   H5
CONECT      NAP    3 CAH  CAI  C2
CONECT      CAI    4 NAP  CAB  H6   H7
CONECT      CAB    4 CAI  H8   H9   H10
CONECT      C2     3 NAP  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAF  C5
CONECT      CAF    3 C4   CAD  H11
CONECT      CAD    3 CAF  CAE  H12
CONECT      CAE    3 CAD  CAG  H13
CONECT      CAG    3 CAE  C5   H14
CONECT      C5     3 C4   CAG  C6
CONECT      C6     3 N1   C5   NAC
CONECT      NAC    3 C6   H15  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAF
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAG
CONECT      H15    1 NAC
CONECT      H16    1 NAC
END   
HET    2NY             32
HETNAM     2NY N~2~,N~2~-diethylquinazoline-2,4-diamine
FORMUL      2NY    C12 H16 N4

RESIDUE   2NZ     23
CONECT      CAA    4 C    H1   H2   H3
CONECT      C      3 CAA  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H4   H5
CONECT      N      3 CA   CAL  CAG
CONECT      CAL    3 N    CAF  CAK
CONECT      CAF    3 CAL  CAD  H6
CONECT      CAD    3 CAF  CAC  H7
CONECT      CAC    3 CAD  CAE  H8
CONECT      CAE    3 CAC  CAK  H9
CONECT      CAK    3 CAL  CAE  NAI
CONECT      NAI    2 CAK  CAG
CONECT      CAG    3 N    NAI  H10
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CA
CONECT      H5     1 CA
CONECT      H6     1 CAF
CONECT      H7     1 CAD
CONECT      H8     1 CAC
CONECT      H9     1 CAE
CONECT      H10    1 CAG
END   
HET    2NZ             23
HETNAM     2NZ 1-(1H-benzimidazol-1-yl)propan-2-one
FORMUL      2NZ    C10 H10 N2 O1

RESIDUE   2O0     25
CONECT      CAE    3 CAC  CAL  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  CAF  H3
CONECT      CAF    3 CAD  CAM  H4
CONECT      CAM    3 CAF  CAL  NAN
CONECT      CAL    3 CAE  CAM  NAJ
CONECT      NAJ    2 CAL  CAG
CONECT      CAG    3 NAJ  NAN  H5
CONECT      NAN    3 CAM  CAG  CAI
CONECT      CAI    4 NAN  CAH  H6   H7
CONECT      CAH    4 CAI  CAK  H8   H9
CONECT      CAK    3 CAH  OAB  NAA
CONECT      OAB    1 CAK
CONECT      NAA    3 CAK  H10  H11
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 NAA
CONECT      H11    1 NAA
END   
HET    2O0             25
HETNAM     2O0 3-(1H-benzimidazol-1-yl)propanamide
FORMUL      2O0    C10 H11 N3 O1

RESIDUE   2O1     25
CONECT      OAA    1 CAK
CONECT      CAK    3 OAA  CAH  CAL
CONECT      CAH    4 CAK  CAG  H1   H2
CONECT      CAG    4 CAH  NAI  H3   H4
CONECT      NAI    3 CAG  CAM  H5
CONECT      CAM    3 NAI  CAL  CAO
CONECT      CAL    3 CAK  CAM  CAF
CONECT      CAF    3 CAL  NAJ  H6
CONECT      NAJ    2 CAF  CAN
CONECT      CAN    3 NAJ  CAO  CAD
CONECT      CAO    3 CAM  CAN  CAE
CONECT      CAE    3 CAO  CAC  H7
CONECT      CAC    3 CAE  CAB  H8
CONECT      CAB    3 CAC  CAD  H9
CONECT      CAD    3 CAN  CAB  H10
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 NAI
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 CAC
CONECT      H9     1 CAB
CONECT      H10    1 CAD
END   
HET    2O1             25
HETNAM     2O1 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one
FORMUL      2O1    C12 H10 N2 O1

RESIDUE   2O2     53
CONECT      CAV    3 CAW  CAU  H1
CONECT      CAW    3 CAV  CAX  H2
CONECT      CAX    3 CAW  CAY  H3
CONECT      CAY    3 CAX  CAZ  H4
CONECT      CAZ    3 CAY  CAU  H5
CONECT      CAU    3 CAV  CAZ  CAB
CONECT      CAB    4 CAU  PAA  OAH  OAD
CONECT      PAA    4 CAB  OBB  OBC  OBA
CONECT      OBB    2 PAA  H6
CONECT      OBC    2 PAA  H7
CONECT      OBA    1 PAA
CONECT      OAH    2 CAB  CAG
CONECT      OAD    2 CAB  CAC
CONECT      CAC    4 OAD  CAE  H8   H9
CONECT      CAE    4 CAC  OAF  CAG  H10
CONECT      OAF    2 CAE  CAJ
CONECT      CAG    4 OAH  CAE  CAI  H11
CONECT      CAI    4 CAG  CAJ  H12  H13
CONECT      CAJ    4 OAF  CAI  N1   H14
CONECT      N1     3 CAJ  C6   C2
CONECT      C6     3 N1   C5   H15
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H16
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   CAR
CONECT      CAR    3 C5   CAS  H17
CONECT      CAS    3 CAR  PBD  H18
CONECT      PBD    4 CAS  OBF  OBG  OBE
CONECT      OBF    2 PBD  H19
CONECT      OBG    1 PBD
CONECT      OBE    2 PBD  H20
CONECT      H1     1 CAV
CONECT      H2     1 CAW
CONECT      H3     1 CAX
CONECT      H4     1 CAY
CONECT      H5     1 CAZ
xxCONECT      H6     1 OBB
xxCONECT      H7     1 OBC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAE
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 C6
CONECT      H16    1 N3
CONECT      H17    1 CAR
CONECT      H18    1 CAS
xxCONECT      H19    1 OBF
xxCONECT      H20    1 OBE
END   
HET    2O2             53
HETNAM     2O2 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-
HETNAM   2 2O2 threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimid
HETNAM   3 2O2 ine-2,4(1H,3H)-dione
FORMUL      2O2    C18 H20 N2 O11 P2

RESIDUE   2O3     54
CONECT      CAS    4 CAT  NAR  H1   H2
CONECT      CAT    4 CAS  CAU  H3   H4
CONECT      CAU    4 CAT  CAV  H5   H6
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CBA    3 CAV  CAZ  H7
CONECT      CAZ    3 CBA  CAY  H8
CONECT      CAY    3 CAZ  CAX  H9
CONECT      CAX    3 CAY  CAW  H10
CONECT      CAW    3 CAV  CAX  NAR
CONECT      NAR    3 CAS  CAW  CAQ
CONECT      CAQ    4 NAR  CAP  H11  H12
CONECT      CAP    4 CAQ  CAO  H13  H14
CONECT      CAO    4 CAP  NAN  H15  H16
CONECT      NAN    3 CAO  CAM  H17
CONECT      CAM    3 NAN  OBB  CAL
CONECT      OBB    1 CAM
CONECT      CAL    3 CAM  CAG  CAK
CONECT      CAG    3 CAL  N    CAH
CONECT      N      3 CAG  CA   H18
CONECT      CA     4 N    CB   C    H19
CONECT      CB     4 CA   H20  H21  H22
CONECT      C      3 CA   O    NAC
CONECT      O      1 C
CONECT      NAC    3 C    CAH  H23
CONECT      CAH    3 CAG  NAC  CAI
CONECT      CAI    3 CAH  CAJ  H24
CONECT      CAJ    3 CAI  CAK  H25
CONECT      CAK    3 CAL  CAJ  H26
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CBA
CONECT      H8     1 CAZ
CONECT      H9     1 CAY
CONECT      H10    1 CAX
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 NAN
CONECT      H18    1 N
CONECT      H19    1 CA
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CB
CONECT      H23    1 NAC
CONECT      H24    1 CAI
CONECT      H25    1 CAJ
CONECT      H26    1 CAK
END   
HET    2O3             54
HETNAM     2O3 (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methy
HETNAM   2 2O3 l-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
FORMUL      2O3    C22 H26 N4 O2

RESIDUE   2O4     58
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C11    4 C10  N2   H6   H7
CONECT      C7     3 C6   C8   C22
CONECT      C8     3 C7   N1   O1
CONECT      C9     4 C10  N1   H8   H9
CONECT      C10    4 C11  C9   H10  H11
CONECT      C12    4 C13  N2   H12  H13
CONECT      C13    4 C14  C12  H14  H15
CONECT      N1     3 C8   C9   H16
CONECT      N2     3 C11  C12  C20
CONECT      C3     3 C4   N    C22
CONECT      N3     3 C22  C1   H17
CONECT      O2     1 C2
CONECT      C2     3 O2   N    C1
CONECT      N      3 C3   C2   H18
CONECT      C22    3 C7   C3   N3
CONECT      C1     4 N3   C2   C    H19
CONECT      C      4 C1   H20  H21  H22
CONECT      O1     1 C8
CONECT      C20    3 N2   C19  C15
CONECT      C19    3 C20  C18  H23
CONECT      C18    3 C19  O    C17
CONECT      O      2 C18  C21
CONECT      C21    4 O    H24  H25  H26
CONECT      C17    3 C18  C16  H27
CONECT      C16    3 C17  C15  H28
CONECT      C15    3 C14  C20  C16
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 N1
CONECT      H17    1 N3
CONECT      H18    1 N
CONECT      H19    1 C1
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C17
CONECT      H28    1 C16
END   
HET    2O4             58
HETNAM     2O4 (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propy
HETNAM   2 2O4 l]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carbo
HETNAM   3 2O4 xamide
FORMUL      2O4    C23 H28 N4 O3

RESIDUE   2O5     44
CONECT      O      2 C16  H1
CONECT      C16    3 O    O1   C15
CONECT      O1     1 C16
CONECT      C15    4 C16  C12  H2   H3
CONECT      C12    3 C15  C11  C13
CONECT      C11    3 C12  C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C9   H7
CONECT      C9     3 C10  C14  N3
CONECT      N3     3 C9   C8   H8
CONECT      C8     3 N3   N1   N2
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C17  N
CONECT      C17    4 C7   C19  C18  H9
CONECT      C19    4 C17  C18  H10  H11
CONECT      C18    4 C17  C19  H12  H13
CONECT      N      2 C7   C6
CONECT      N2     2 C8   C6
CONECT      C6     3 N    N2   C2
CONECT      C2     3 C6   C1   C3
CONECT      C1     3 C2   C    H14
CONECT      C3     3 C2   C4   H15
CONECT      C4     3 C3   CL   C5
CONECT      CL     1 C4
CONECT      C5     3 C4   C    H16
CONECT      C      3 C1   C5   H17
CONECT      H1     1 O
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 N3
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C
END   
HET    2O5             44
HETNAM     2O5 (4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-y
HETNAM   2 2O5 l]amino}phenyl)acetic acid
FORMUL      2O5    C20 H17 Cl1 N4 O2

RESIDUE   2O6     19
CONECT      N1     2 O1   C8
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      O1     2 N1   C4
CONECT      N2     3 C8   H2   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C1   F1   F2   F3
CONECT      C8     3 N1   N2   C5
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 C6
END   
HET    2O6             19
HETNAM     2O6 5-(trifluoromethyl)-1,2-benzoxazol-3-amine
FORMUL      2O6    C8 H5 F3 N2 O1

RESIDUE   2O7     43
CONECT      C1     4 C9   C14  N2   C29
CONECT      C3     4 N2   C6   H31  H32
CONECT      C9     4 C1   C6   H91  H92
CONECT      C12    3 C13  O28  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C1   C13  C15
CONECT      C15    2 C14  N16
CONECT      C20    3 C21  C18 CL27
CONECT      C21    3 C20  C23  H21
CONECT      C24    3 C17  C23  H24
CONECT      O28    1 C12
CONECT      C32    3 C33  C29  C40
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      N2     3 C1   C3   C12
CONECT      C6     4 C3   C9   H61  H62
CONECT      N16    1 C15
CONECT      C17    3 C13  C24  C18
CONECT      C18    3 C20  C17  H18
CONECT      C23    3 C21  C24 CL26
CONECT     CL26    1 C23
CONECT     CL27    1 C20
CONECT      C29    4 C1   C32 H291 H292
CONECT      C37    3 C35  C38  C42
CONECT      C38    3 C37  C40  H38
CONECT      C40    3 C32  C38  H40
CONECT      C42    2 C37  N43
CONECT      N43    1 C42
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H18    1 C18
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    2O7             43
HETSYN     2O7 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2
HETSYN   2 2O7 ,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
HETNAM     2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo
HETNAM   2 2O7 -2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carboni
HETNAM   3 2O7 trile
FORMUL      2O7    C22 H15 Cl2 N3 O1

RESIDUE   2O8     20
CONECT      O      1 C03
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C05  S
CONECT      N      3 C03  H2   H3
CONECT      C03    3 O    N    C07
CONECT      F01    1 C04
CONECT      F02    1 C04
CONECT      F      1 C04
CONECT      C04    4 F01  F02  F    S
CONECT      C05    3 C02  C    H4
CONECT      S      2 C02  C04
CONECT      C06    3 C01  C07  H5
CONECT      C07    3 C03  C06  C
CONECT      C      3 C05  C07  H6
CONECT      H1     1 C01
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C
END   
HET    2O8             20
HETNAM     2O8 4-[(trifluoromethyl)sulfanyl]benzamide
FORMUL      2O8    C8 H6 F3 N1 O1 S1

RESIDUE   2OA     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2OA             46
HETNAM     2OA 2'DEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      2OA    C10 H16 N5 O12 P3

RESIDUE   2OB    125
CONECT      O2     1 C48
CONECT      C48    3 O2   O1   C47
CONECT      O1     2 C48  C3
CONECT      C3     4 O1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C5   C9   C19  C1
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C17  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    4 C13  C20  C16  H17
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C21    4 C20 H211 H212 H213
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     4 C9   C14  C7   H8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C5   C7   H6
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C2   C10  H11  H12
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32 H311 H312 H313
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    2OB            125
HETSYN     2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCT
HETSYN   2 2OB ADEC-9-ENOATE
HETNAM     2OB CHOLESTERYL OLEATE
FORMUL      2OB    C45 H78 O2

RESIDUE   2OD     51
CONECT      N1     3 C10  C14  C11
CONECT      N3     3 C15  H2   H3
CONECT      C4     3 C5   C16  C3
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C2   O2
CONECT      C8     4 O2   C9   H5   H6
CONECT      C10    4 N1   C9   H7   H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      C15    3 N3   C16  N2
CONECT      C17    4 C16  C18  H11  H12
CONECT      C16    4 C4   C15  C17  C19
CONECT      C19    4 C16  C18  H13  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C3     3 C4   C2   H17
CONECT      N2     2 C5   C15
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H18  H19  H20
CONECT      O2     2 C7   C8
CONECT      C9     4 C8   C10  H21  H22
CONECT      C14    4 N1   C13  H23  H24
CONECT      C12    4 C13  C11  H25  H26
CONECT      C11    4 N1   C12  H27  H28
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C3
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C11
CONECT      H28    1 C11
END   
HET    2OD             51
HETNAM     2OD 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobu
HETNAM   2 2OD tane-1,3'-indol]-2'-amine
FORMUL      2OD    C19 H27 N3 O2

RESIDUE   2OE     36
CONECT      CAL    3 CAQ  CAR  H1
CONECT      CAQ    3 CAL  OAB  CAG
CONECT      OAB    2 CAQ  H2
CONECT      CAG    3 CAQ  CAF  H3
CONECT      CAF    3 CAG  CAH  H4
CONECT      CAH    3 CAF  CAR  H5
CONECT      CAR    3 CAL  CAH  OAO
CONECT      OAO    2 CAR  CAS
CONECT      CAS    3 OAO  CAM  CAK
CONECT      CAM    3 CAS  CAU  H6
CONECT      CAK    3 CAS  CAP  H7
CONECT      CAP    3 CAK  CAA  NAN
CONECT      CAA    4 CAP  H8   H9   H10
CONECT      NAN    2 CAP  CAU
CONECT      CAU    3 CAM  NAN  CAT
CONECT      CAT    3 CAU  CAI  CAJ
CONECT      CAI    3 CAT  CAD  H11
CONECT      CAD    3 CAI  CAC  H12
CONECT      CAC    3 CAD  CAE  H13
CONECT      CAE    3 CAC  CAJ  H14
CONECT      CAJ    3 CAT  CAE  H15
CONECT      H1     1 CAL
CONECT      H2     1 OAB
CONECT      H3     1 CAG
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAM
CONECT      H7     1 CAK
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAI
CONECT      H12    1 CAD
CONECT      H13    1 CAC
CONECT      H14    1 CAE
CONECT      H15    1 CAJ
END   
HET    2OE             36
HETNAM     2OE 3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
FORMUL      2OE    C18 H15 N1 O2

RESIDUE   2OF      7
CONECT      FE     2 O1   O2
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    2OF              7
HETNAM     2OF FERROUS ION, 2 WATERS COORDINATED
FORMUL      2OF    Fe1 H4 O2 2+

RESIDUE   2OG     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   O2'
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O2'    1 C2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    2OG             16
HETNAM     2OG 2-OXO-GLUTARIC ACID
FORMUL      2OG    C5 H6 O5

RESIDUE   2OH     33
CONECT      O2     2 C13  HO2
CONECT      C13    3 O2   C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C4   H11
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C4   H15
CONECT      C4     3 C11  C15  C2
CONECT      C2     4 C4   C3   C5   C1
CONECT      C3     4 C2   H31  H32  H33
CONECT      C5     4 C2   H51  H52  H53
CONECT      C1     3 C2   C10  C6
CONECT      C10    3 C1   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   O1
CONECT      O1     2 C8   HO1
CONECT      HO2    1 O2
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
END   
HET    2OH             33
HETSYN     2OH 4,4'-ISOPROPYLIDENEDIPHENOL; BISPHENOL A
HETNAM     2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL
FORMUL      2OH    C15 H16 O2

RESIDUE   2OI     41
CONECT      C1     3 C2   O21  N7
CONECT      C2     3 C1   C8   C3
CONECT      C4     3 C3   C5   C13
CONECT      C6     4 C5   N7   H1   H2
CONECT      C8     3 C2   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  O22
CONECT      C11    3 C10  C3   N12
CONECT      C14    4 C15  C13  H5   H6
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C20    3 C15  C19  H9
CONECT      O21    1 C1
CONECT      C23    4 O22  H10  H11  H12
CONECT      C3     3 C2   C4   C11
CONECT      C5     4 C4   C6   H13  H14
CONECT      N7     3 C1   C6   H15
CONECT      N12    3 C11  C13  H16
CONECT      C13    3 C4   C14  N12
CONECT      C18    3 C17  C19  CL
CONECT      C19    3 C20  C18  H17
CONECT      O22    2 C10  C23
CONECT      CL     1 C18
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 N7
CONECT      H16    1 N12
CONECT      H17    1 C19
END   
HET    2OI             41
HETNAM     2OI 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo
HETNAM   2 2OI [6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
FORMUL      2OI    C19 H17 Cl1 N2 O2

RESIDUE   2OJ    109
CONECT      CL1    1 C2
CONECT      C2     3 CL1  S3   C4
CONECT      S3     2 C2   C6
CONECT      C4     3 C2   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 S3   C5   C7
CONECT      C7     3 C6   O8   C10
CONECT      O8     2 C7   N9
CONECT      N9     2 O8   C11
CONECT      C10    3 C7   C11  H3
CONECT      C11    3 N9   C10  C12
CONECT      C12    4 C11  O13  H4   H5
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C19    3 C14  N20  C18
CONECT      N20    3 C19  C21  H9
CONECT      C21    3 N20  C22  O31
CONECT      C22    4 C21  C23  C30  H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  N25  H13  H14
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  C28  H16
CONECT      C27    4 C26  H17  H18  H19
CONECT      C28    4 C26  H20  H21  H22
CONECT      C29    4 N25  C30  H23  H24
CONECT      C30    4 C22  C29  H25  H26
CONECT      O31    1 C21
CONECT      C18    3 C17  C19  O32
CONECT      O32    2 C18  C33
CONECT      C33    4 O32  C34  H27  H28
CONECT      C34    4 C33  C35  H29  H30
CONECT      C35    4 C34  O36  H31  H32
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  O38  C46  H33
CONECT      O38    2 C37  C39
CONECT      C46    4 C37  O47  C44  H34
CONECT      O47    2 C46  C85
CONECT      C85    3 O47  O86  C87
CONECT      O86    1 C85
CONECT      C87    4 C85  H35  H36  H37
CONECT      C44    4 C46  O45  C42  H38
CONECT      O45    2 C44  C88
CONECT      C88    3 O45  C89  O90
CONECT      C89    4 C88  H39  H40  H41
CONECT      O90    1 C88
CONECT      C42    4 C44  O42  C39  H42
CONECT      O42    2 C42  C91
CONECT      C91    3 O42  C92  O93
CONECT      C92    4 C91  H43  H44  H45
CONECT      O93    1 C91
CONECT      C39    4 O38  C42  C40  H46
CONECT      C40    4 C39  O41  H47  H48
CONECT      O41    2 C40  C94
CONECT      C94    3 O41  O96  C95
CONECT      O96    1 C94
CONECT      C95    4 C94  H49  H50  H51
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 N20
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C37
CONECT      H34    1 C46
CONECT      H35    1 C87
CONECT      H36    1 C87
CONECT      H37    1 C87
CONECT      H38    1 C44
CONECT      H39    1 C89
CONECT      H40    1 C89
CONECT      H41    1 C89
CONECT      H42    1 C42
CONECT      H43    1 C92
CONECT      H44    1 C92
CONECT      H45    1 C92
CONECT      H46    1 C39
CONECT      H47    1 C40
CONECT      H48    1 C40
CONECT      H49    1 C95
CONECT      H50    1 C95
CONECT      H51    1 C95
END   
HET    2OJ            109
HETNAM     2OJ N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox
HETNAM   2 2OJ y}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)
HETNAM   3 2OJ oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxa
HETNAM   4 2OJ mide
FORMUL      2OJ    C40 H50 Cl1 N3 O14 S1

RESIDUE   2OK     46
CONECT      CAB    4 OAP  H1   H2   H3
CONECT      OAP    2 CAB  CAU
CONECT      CAU    3 OAP  CAL  CAI
CONECT      CAL    3 CAU  CAV  H4
CONECT      CAI    3 CAU  CAR  H5
CONECT      CAR    3 CAI  CAC  CAJ
CONECT      CAC    4 CAR  H6   H7   H8
CONECT      CAJ    3 CAR  CAV  H9
CONECT      CAV    3 CAL  CAJ  OAQ
CONECT      OAQ    2 CAV  CAW
CONECT      CAW    3 OAQ  CAM  CAK
CONECT      CAM    3 CAW  CAY  H10
CONECT      CAK    3 CAW  CAS  H11
CONECT      CAS    3 CAK  CAD  NAN
CONECT      CAD    4 CAS  H12  H13  H14
CONECT      NAN    2 CAS  CAY
CONECT      CAY    3 CAM  NAN  CAX
CONECT      CAX    3 CAY  CAG  CAH
CONECT      CAG    3 CAX  CAE  H15
CONECT      CAE    3 CAG  CAT  H16
CONECT      CAT    3 CAE  OAO  CAF
CONECT      OAO    2 CAT  CAA
CONECT      CAA    4 OAO  H17  H18  H19
CONECT      CAF    3 CAT  CAH  H20
CONECT      CAH    3 CAX  CAF  H21
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAL
CONECT      H5     1 CAI
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAJ
CONECT      H10    1 CAM
CONECT      H11    1 CAK
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAG
CONECT      H16    1 CAE
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAF
CONECT      H21    1 CAH
END   
HET    2OK             46
HETNAM     2OK 4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-met
HETNAM   2 2OK hylpyridine
FORMUL      2OK    C21 H21 N1 O3

RESIDUE   2OL     56
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   N5   H6   H7
CONECT      N5     3 C4   C6   H8
CONECT      C6     3 N5   N7   N14
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C22
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C8   C12  N14
CONECT      N14    3 C6   C13  C15
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  N18  H13
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  H14  H15
CONECT      C22    2 C11  C23
CONECT      C23    2 C22  C24
CONECT      C24    4 C23  C25  C29  O30
CONECT      C25    4 C24  C26  H16  H17
CONECT      C26    4 C25  C27  H18  H19
CONECT      C27    4 C26  C28  H20  H21
CONECT      C28    4 C27  C29  H22  H23
CONECT      C29    4 C24  C28  H24  H25
CONECT      O30    2 C24  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 N21
CONECT      H15    1 N21
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 O30
END   
HET    2OL             56
HETNAM     2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]
HETNAM   2 2OL -1H-benzimidazol-6-yl}ethynyl)cyclohexanol
FORMUL      2OL    C22 H26 N6 O2

RESIDUE   2OM     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N1   C5   C7   H6
CONECT      P      4 O5'  OP2  OP3  OP1
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP1    1 P
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7  HO72
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO72    1 O72
END   
HET    2OM             39
HETNAM     2OM 5,6-dihydroorotidine 5'-monophosphate
FORMUL      2OM    C10 H15 N2 O11 P1

RESIDUE   2ON     15
CONECT      C6     3 N1   C5   O6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   S2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N9     3 C4   C8   HN9
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C5   C8
CONECT      O6     1 C6
CONECT      S2     2 C2   HS2
CONECT      HN1    1 N1
CONECT      HS2    1 S2
CONECT      HC8    1 C8
CONECT      HN9    1 N9
END   
HET    2ON             15
HETNAM     2ON 2-sulfanyl-1,9-dihydro-6H-purin-6-one
FORMUL      2ON    C5 H4 N4 O1 S1

RESIDUE   2OO     44
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      N3     3 C2   C4   H6
CONECT      C4     3 N3   N5   N12
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  N12
CONECT      N12    3 C4   C11  C13
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  H10
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C13  C17
CONECT      N19    3 C17  H11  H12
CONECT      C20    2 C9   C21
CONECT      C21    2 C20  C22
CONECT      C22    4 C21  C23  C24  O25
CONECT      C23    4 C22  H13  H14  H15
CONECT      C24    4 C22  H16  H17  H18
CONECT      O25    2 C22  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 N19
CONECT      H12    1 N19
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 O25
END   
HET    2OO             44
HETNAM     2OO 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-ben
HETNAM   2 2OO zimidazol-6-yl]-2-methylbut-3-yn-2-ol
FORMUL      2OO    C17 H19 N7 O1

RESIDUE   2OP     12
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OHN    2 CA   HHN
CONECT      CA     4 C    CB   OHN  HA
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HHN    1 OHN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    2OP             12
HETNAM     2OP (2S)-2-HYDROXYPROPANOIC ACID
FORMUL      2OP    C3 H6 O3

RESIDUE   2OQ     46
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   N10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C2   C9   C11
CONECT      C11    3 N10  N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  H7
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  N17
CONECT      N16    2 C11  C15
CONECT      N17    3 C15  H8   H9
CONECT      C18    2 C7   C19
CONECT      C19    2 C18  C20
CONECT      C20    4 C19  C21  C25  O26
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    4 C22  C24  H14  H15
CONECT      C24    4 C23  C25  H16  H17
CONECT      C25    4 C20  C24  H18  H19
CONECT      O26    2 C20  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 O26
END   
HET    2OQ             46
HETNAM     2OQ 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimid
HETNAM   2 2OQ azol-6-yl]ethynyl}cyclohexanol
FORMUL      2OQ    C19 H20 N6 O1

RESIDUE   2OR     29
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   HN   H4
CONECT      CB     4 CA   OB   CG   H6
CONECT      OB     2 CB   H7
CONECT      CG     4 CB   OG   CD   H8
CONECT      OG     2 CG   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ   H13  H14
CONECT      NH1    3 CZ   H15  H16
CONECT      HXT    1 OXT
CONECT      H2     1 CA
CONECT      HN     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 OB
CONECT      H8     1 CG
CONECT      H9     1 OG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH2
CONECT      H14    1 NH2
CONECT      H15    1 NH1
CONECT      H16    1 NH1
END   
HET    2OR             29
HETNAM     2OR amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]
HETNAM   2 2OR amino}methaniminium
FORMUL      2OR    C6 H15 N4 O4 1+

RESIDUE   2OS     68
CONECT      C4     3 C7   O11  O7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C31 H121 H122
CONECT      C21    4 C24  O15  O6   H21
CONECT      C24    4 C21  C27  O9   H24
CONECT      C27    4 C24  C16  O11  H27
CONECT      C16    4 C27  C29  O13  H16
CONECT      C29    4 C16  O15  C32  H29
CONECT      O9     2 C24  HO9
CONECT      O11    2 C4   C27
CONECT      O13    2 C16  H13
CONECT      O15    2 C21  C29
CONECT      C32    4 C29  O17 H321 H322
CONECT      O17    2 C32  H17
CONECT      C31    4 C12 H311 H312 H313
CONECT      O7     1 C4
CONECT      C18    4 C13  O3  H181 H182
CONECT      C13    4 C18  C3   O6   O2
CONECT      C3     4 C13  C2   O5   H3
CONECT      C2     4 C3   C1   O4   H2
CONECT      C1     4 C2   C17  O2   H1
CONECT      C17    4 C1   O1  H171 H172
CONECT      O3     2 C18  HO3
CONECT      O6     2 C21  C13
CONECT      O5     2 C3   HO5
CONECT      O4     2 C2   HO4
CONECT      O2     2 C13  C1
CONECT      O1     2 C17  HO1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      HO9    1 O9
CONECT      H13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H17    1 O17
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    2OS             68
HETSYN     2OS 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE
HETNAM     2OS 3-N-OCTANOYLSUCROSE
FORMUL      2OS    C20 H36 O12

RESIDUE   2OT     52
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  NE'
CONECT      NE'    3 OD'  CF'  CG'
CONECT      CF'    4 NE' HF'1 HF'2 HF'3
CONECT      CG'    4 NE' HG'1 HG'2 HG'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT     HF'3    1 CF'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HG'3    1 CG'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2OT             52
HETNAM     2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOP
HETNAM   2 2OT HOSPHATE
FORMUL      2OT    C14 H24 N3 O10 P1

RESIDUE   2OU     67
CONECT      O45    2 PB5  H1
CONECT      PB5    4 O45  O55  O65  CB5
CONECT      O55    1 PB5
CONECT      O65    2 PB5  H2
CONECT      CB5    4 PB5  CA5  H3   H4
CONECT      CA5    3 CB5  O25  O15
CONECT      O25    1 CA5
CONECT      O15    2 CA5  C5
CONECT      C5     4 O15  C6   C4   H5
CONECT      C6     4 C5   O16  C1   H6
CONECT      O16    2 C6   PA6
CONECT      PA6    4 O16  O46  O36  O26
CONECT      O46    2 PA6  H7
CONECT      O36    1 PA6
CONECT      O26    2 PA6  H8
CONECT      C1     4 C6   O11  C2   H9
CONECT      O11    2 C1   PA1
CONECT      PA1    4 O11  O21  O41  O31
CONECT      O21    1 PA1
CONECT      O41    2 PA1  H10
CONECT      O31    2 PA1  H11
CONECT      C4     4 C5   O14  C3   H12
CONECT      O14    2 C4   PA4
CONECT      PA4    4 O14  O24  O44  O34
CONECT      O24    2 PA4  H13
CONECT      O44    1 PA4
CONECT      O34    2 PA4  H14
CONECT      C3     4 C4   O13  C2   H15
CONECT      O13    2 C3   PA3
CONECT      PA3    4 O13  O23  O43  O33
CONECT      O23    1 PA3
CONECT      O43    2 PA3  H16
CONECT      O33    2 PA3  H17
CONECT      C2     4 C1   C3   O12  H18
CONECT      O12    2 C2   CA2
CONECT      CA2    4 O12  CB2  H19  H20
CONECT      CB2    3 CA2  CD2  CD1
CONECT      CD2    3 CB2  CE2  H21
CONECT      CE2    3 CD2  CZ   H22
CONECT      CZ     3 CE2  CE1  H23
CONECT      CE1    3 CZ   CD1  H24
CONECT      CD1    3 CB2  CE1  H25
xxCONECT      H1     1 O45
xxCONECT      H2     1 O65
CONECT      H3     1 CB5
CONECT      H4     1 CB5
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H7     1 O46
xxCONECT      H8     1 O26
CONECT      H9     1 C1
xxCONECT      H10    1 O41
xxCONECT      H11    1 O31
CONECT      H12    1 C4
xxCONECT      H13    1 O24
xxCONECT      H14    1 O34
CONECT      H15    1 C3
xxCONECT      H16    1 O43
xxCONECT      H17    1 O33
CONECT      H18    1 C2
CONECT      H19    1 CA2
CONECT      H20    1 CA2
CONECT      H21    1 CD2
CONECT      H22    1 CE2
CONECT      H23    1 CZ
CONECT      H24    1 CE1
CONECT      H25    1 CD1
END   
HET    2OU             67
HETNAM     2OU (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis
HETNAM   2 2OU (phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic aci
HETNAM   3 2OU d
FORMUL      2OU    C15 H25 O22 P5

RESIDUE   2OV     70
CONECT      CD5    3 CE5  CB5  H1
CONECT      CE5    3 CD5  CZ5  H2
CONECT      CZ5    3 CE5  CE7  H3
CONECT      CE7    3 CZ5  CD7  H4
CONECT      CD7    3 CE7  CB5  H5
CONECT      CB5    3 CD5  CD7  CA5
CONECT      CA5    4 CB5  O15  H6   H7
CONECT      O15    2 CA5  C5
CONECT      C5     4 O15  C6   C4   H8
CONECT      C6     4 C5   O16  C1   H9
CONECT      O16    2 C6   PA6
CONECT      PA6    4 O16  O36  O46  O26
CONECT      O36    1 PA6
CONECT      O46    2 PA6  H10
CONECT      O26    2 PA6  H11
CONECT      C1     4 C6   O11  C2   H12
CONECT      O11    2 C1   PA1
CONECT      PA1    4 O11  O41  O31  O21
CONECT      O41    2 PA1  H13
CONECT      O31    2 PA1  H14
CONECT      O21    1 PA1
CONECT      C4     4 C5   O14  C3   H15
CONECT      O14    2 C4   PA4
CONECT      PA4    4 O14  O44  O34  O24
CONECT      O44    1 PA4
CONECT      O34    2 PA4  H16
CONECT      O24    2 PA4  H17
CONECT      C3     4 C4   O13  C2   H18
CONECT      O13    2 C3   PA3
CONECT      PA3    4 O13  O43  O33  O23
CONECT      O43    2 PA3  H19
CONECT      O33    2 PA3  H20
CONECT      O23    1 PA3
CONECT      C2     4 C1   C3   O12  H21
CONECT      O12    2 C2   CA2
CONECT      CA2    4 O12  CB2  H22  H23
CONECT      CB2    3 CA2  CD2  CD1
CONECT      CD2    3 CB2  CE2  H24
CONECT      CE2    3 CD2  CZ   H25
CONECT      CZ     3 CE2  CE1  H26
CONECT      CE1    3 CZ   CD1  H27
CONECT      CD1    3 CB2  CE1  H28
CONECT      H1     1 CD5
CONECT      H2     1 CE5
CONECT      H3     1 CZ5
CONECT      H4     1 CE7
CONECT      H5     1 CD7
CONECT      H6     1 CA5
CONECT      H7     1 CA5
CONECT      H8     1 C5
CONECT      H9     1 C6
xxCONECT      H10    1 O46
xxCONECT      H11    1 O26
CONECT      H12    1 C1
xxCONECT      H13    1 O41
xxCONECT      H14    1 O31
CONECT      H15    1 C4
xxCONECT      H16    1 O34
xxCONECT      H17    1 O24
CONECT      H18    1 C3
xxCONECT      H19    1 O43
xxCONECT      H20    1 O33
CONECT      H21    1 C2
CONECT      H22    1 CA2
CONECT      H23    1 CA2
CONECT      H24    1 CD2
CONECT      H25    1 CE2
CONECT      H26    1 CZ
CONECT      H27    1 CE1
CONECT      H28    1 CD1
END   
HET    2OV             70
HETNAM     2OV (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4
HETNAM   2 2OV ,5-tetrayl tetrakis[dihydrogen (phosphate)]
FORMUL      2OV    C20 H28 O18 P4

RESIDUE   2OW     53
CONECT      C10    3 C26  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C20    3 C19  N21  H2
CONECT      C22    3 C24  N21  C23
CONECT      C24    3 C22  C25  H3
CONECT      C26    3 C10  C14  F27
CONECT      C28    4 N08  C29  H4   H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  N05
CONECT      O04    1 C03
CONECT      N05    3 C03  C06  C29
CONECT      C06    4 N05  C07  H9   H10
CONECT      C07    4 C06  N08  H11  H12
CONECT      N08    3 C28  C07  C09
CONECT      C09    4 C10  N08  H14  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C26  N15
CONECT      N15    3 C14  C16  H18
CONECT      C16    3 N15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H19
CONECT      C19    3 C20  N18  C25
CONECT      N21    2 C20  C22
CONECT      C23    4 C22  H20  H21  H22
CONECT      C25    3 C24  C19  H23
CONECT      F27    1 C26
CONECT      C29    4 C28  N05  H24  H25
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 N15
CONECT      H19    1 N18
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    2OW             53
HETSYN     2OW omecamtiv mercarbil
HETNAM     2OW methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]
HETNAM   2 2OW amino}benzyl)piperazine-1-carboxylate
FORMUL      2OW    C20 H24 F1 N5 O3

RESIDUE   2OX     35
CONECT      CAO    3 CAP  CAN  H1
CONECT      CAP    3 CAO  CAQ  H2
CONECT      CAQ    3 CAP  CAR  H3
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAN  H5
CONECT      CAN    3 CAO  CAS  NAK
CONECT      NAK    3 CAN  CAJ  NAL
CONECT      CAJ    3 NAK  CAF  H6
CONECT      NAL    2 NAK  NAM
CONECT      NAM    2 NAL  CAF
CONECT      CAF    3 CAJ  NAM  CAD
CONECT      CAD    4 CAF  NAE  CAC  H7
CONECT      NAE    3 CAD  CAA  H8
CONECT      CAA    4 NAE  CAG  CAB  H10
CONECT      CAG    4 CAA  H11  H12  H13
CONECT      CAB    4 CAA  OAH  CAC  H14
CONECT      OAH    2 CAB  H15
CONECT      CAC    4 CAD  CAB  OAI  H16
CONECT      OAI    2 CAC  H17
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAJ
CONECT      H7     1 CAD
CONECT      H8     1 NAE
CONECT      H10    1 CAA
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAB
CONECT      H15    1 OAH
CONECT      H16    1 CAC
CONECT      H17    1 OAI
END   
HET    2OX             35
HETNAM     2OX (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-y
HETNAM   2 2OX l)pyrrolidine-3,4-diol
FORMUL      2OX    C13 H16 N4 O2

RESIDUE   2OY     44
CONECT      S      4 OS1  OS2  C7   N
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      C7     3 S    C5   C6
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C5   C2   H3
CONECT      C2     3 C3   C4   C1
CONECT      C4     3 C2   C6   H4
CONECT      C6     3 C7   C4   H6
CONECT      C1     4 C2   H13  H12  H11
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    C8   H1
CONECT      O      2 C    H99
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD2  HD1
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ2  HZ3
CONECT      C8     4 C    CL1  H83  H82
CONECT      CL1    1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H99    1 O
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H83    1 C8
CONECT      H82    1 C8
END   
HET    2OY             44
HETSYN     2OY Tosyllysine Chloromethyl Ketone (Bound Form)
HETNAM     2OY N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-met
HETNAM   2 2OY hylbenzenesulfonamide (Bound Form)
FORMUL      2OY    C14 H23 Cl1 N2 O3 S1

RESIDUE   2OZ     38
CONECT      CAA    3 CAF  CAB  H1
CONECT      CAE    3 CAF  FAG  CAD
CONECT      CAF    3 CAA  CAE  H2
CONECT      FAG    1 CAE
CONECT      CAD    3 CAE  CAC  H3
CONECT      CAC    3 CAD  CAB  H4
CONECT      CAB    3 CAA  CAC  NAH
CONECT      NAH    3 CAB  CAI  H5
CONECT      CAI    3 NAH  SAU  NAJ
CONECT      SAU    1 CAI
CONECT      NAJ    3 CAI  CAO  CAK
CONECT      CAO    4 NAJ  CAN  H6   H7
CONECT      CAN    4 CAO  OAS  CAM  H8
CONECT      OAS    2 CAN  H9
CONECT      CAM    4 CAN  OAR  CAL  H10
CONECT      OAR    2 CAM  H11
CONECT      CAL    4 CAM  OAQ  CAK  H12
CONECT      OAQ    2 CAL  H13
CONECT      CAK    4 NAJ  CAL  CAP  H14
CONECT      CAP    4 CAK  OAT  H15  H16
CONECT      OAT    2 CAP  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 NAH
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAN
CONECT      H9     1 OAS
CONECT      H10    1 CAM
CONECT      H11    1 OAR
CONECT      H12    1 CAL
CONECT      H13    1 OAQ
CONECT      H14    1 CAK
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 OAT
END   
HET    2OZ             38
HETNAM     2OZ (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hy
HETNAM   2 2OZ droxymethyl)piperidine-1-carbothioamide
FORMUL      2OZ    C13 H17 F1 N2 O4 S1

RESIDUE   2P0     33
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   CAP
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OAB    1 CAP
CONECT      OAC    2 PAS HOAC
CONECT      OAD    1 PAT
CONECT      OAF    2 PAS HOAF
CONECT      OAG    1 PAS
CONECT      OAH    2 PAT HOAH
CONECT      CAK    4 OAM  CAP  HAK HAKA
CONECT      OAM    2 CAK  PAT
CONECT      OAN    2 PAS  PAT
CONECT      CAP    3 N    OAB  CAK
CONECT      PAS    4 OAC  OAF  OAG  OAN
CONECT      PAT    4 OAD  OAH  OAM  OAN
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
xxCONECT     HOAC    1 OAC
xxCONECT     HOAF    1 OAF
xxCONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    2P0             33
HETSYN     2P0 diphosphoglycolylproline
HETNAM     2P0 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-
HETNAM   2 2P0 proline
FORMUL      2P0    C7 H13 N1 O10 P2

RESIDUE   2P1     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C30
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   S7
CONECT      C6     3 C1   C5   H4
CONECT      S7     4 C5   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C16    4 C13  N17  H9   H10
CONECT      N17    3 C16  C18  H11
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C29
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  N24  H13
CONECT      N24    3 C23  N25  H14
CONECT      N25    2 N24  C27
CONECT      C27    3 C22  N25  N28
CONECT      N28    2 C27  C29
CONECT      C29    3 C20  N28  H15
CONECT      C30    4 C3   F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 N17
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 N24
CONECT      H15    1 C29
END   
HET    2P1             47
HETNAM     2P1 N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-py
HETNAM   2 2P1 razolo[3,4-b]pyridine-5-carboxamide
FORMUL      2P1    C21 H15 F3 N4 O3 S1

RESIDUE   2P2     69
CONECT      C23    4 C24  C21  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C31    3 C26  C20  H31
CONECT      C28    3 C27  C29  H28
CONECT      C20    3 C31  C29  H20
CONECT      C29    3 C28  C20  H29
CONECT      C21    3 C23  O22  N20
CONECT      O22    1 C21
CONECT      C10    3 O11  C12  N9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N20  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  N20  H15
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C16  H19 H19A H19B
CONECT      N20    3 C21  C12  C15
CONECT      C1     4 O2   C3   C5   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C1   C6   N9   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C10  C5   C8
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT      H20    1 C20
CONECT      H29    1 C29
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    2P2             69
HETNAM     2P2 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxye
HETNAM   2 2P2 thyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenyl
HETNAM   3 2P2 butan-1-one
FORMUL      2P2    C25 H38 N2 O4

RESIDUE   2P3     25
CONECT      C2     3 N3   S1   N6
CONECT      N3     3 C2   C4   H1
CONECT      S1     1 C2
CONECT      C4     3 N3   N5   C7
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   H2
CONECT      C7     4 C4   C8   O12  H3
CONECT      C8     4 C7   O9   H4   H5
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C16
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C7   C11
CONECT      C13    3 C11  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C10  C15  H9
CONECT      H1     1 N3
CONECT      H2     1 N6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
END   
HET    2P3             25
HETNAM     2P3 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3
HETNAM   2 2P3 H-1,2,4-triazole-3-thione
FORMUL      2P3    C10 H9 N3 O2 S1

RESIDUE   2P4     52
CONECT      C10    3 O11  C12  N9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  C16  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  C17
CONECT      C1     4 O2   C3   C5   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C1   C6   N9   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C10  C5   C8
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    2P4             52
HETNAM     2P4 (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro
HETNAM   2 2P4 lidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide
FORMUL      2P4    C20 H26 N2 O4

RESIDUE   2P5     79
CONECT      C16    3 C17  C15  H1
CONECT      C17    3 C16  C12  H2
CONECT      C20    3 C21  C19  H3
CONECT      C24    3 C23  C19  H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C11  C9   H6
CONECT      C21    3 C20  C22  H7
CONECT      C23    3 C24  C22  H8
CONECT      C15    3 C16  C14  H9
CONECT      C7     3 C8   C6   H10
CONECT      C11    3 C10  C6   H11
CONECT      C5     3 N4   N3   H12
CONECT      C12    3 C17  C13  C1
CONECT      C9     3 C8   C10  C25
CONECT      C19    3 C20  C24  C18
CONECT      C22    3 C21  C23  C31
CONECT      C13    3 C12  C14  C26
CONECT      C3     3 C2   C4   N4
CONECT      C6     3 C7   C11  N5
CONECT      C14    3 C15  C13  N6
CONECT      C2     3 C3   N2   N3
CONECT      C4     3 C3   N1   N5
CONECT      C1     3 C12  N2   N1
CONECT      C25    3 C9   N7   O2
CONECT      C18    3 C19  N6   O1
CONECT      C27    4 C28  N7   H13  H14
CONECT      C30    4 C29  N7   H15  H16
CONECT      C28    4 C27  O3   H17  H18
CONECT      C29    4 C30  O3   H19  H20
CONECT      C26    4 C13  H21  H22  H23
CONECT      C32    4 C31  H24  H25  H26
CONECT      C33    4 C31  H27  H28  H29
CONECT      C34    4 C31  H30  H31  H32
CONECT      C31    4 C22  C32  C33  C34
CONECT      N4     3 C5   C3   H33
CONECT      N2     2 C2   C1
CONECT      N1     2 C4   C1
CONECT      N3     2 C5   C2
CONECT      N7     3 C25  C27  C30
CONECT      N5     3 C6   C4   H35
CONECT      N6     3 C14  C18  H36
CONECT      O2     1 C25
CONECT      O1     1 C18
CONECT      O3     2 C28  C29
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C15
CONECT      H10    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C5
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 N4
CONECT      H35    1 N5
CONECT      H36    1 N6
END   
HET    2P5             79
HETNAM     2P5 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbon
HETNAM   2 2P5 yl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
FORMUL      2P5    C34 H35 N7 O3

RESIDUE   2P6     50
CONECT      C17    4 C18  C15  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C25    3 C20  C24  H25
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      C15    3 C17  O16  N14
CONECT      O16    1 C15
CONECT      N14    3 C15  C10  C13
CONECT      C10    4 N14  C8   C11  H10
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N14  C12  H13 H13A
CONECT      C1     2 N2   C3
CONECT      N2     1 C1
CONECT      C3     4 C1   C4   N7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C8   C3   C6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    2P6             50
HETNAM     2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-car
HETNAM   2 2P6 bonitrile
FORMUL      2P6    C20 H25 N3 O2

RESIDUE   2P7     36
CONECT      C5     3 C6   C4   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   I1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   F24
CONECT      N8     3 C5   C9   H8
CONECT      C9     3 N8   C14  C10
CONECT      C14    3 C9   C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  F22
CONECT      C10    3 C9   C11  F23
CONECT      C15    3 C14  N17  O16
CONECT      N17    3 C15  C20  C18
CONECT      O16    1 C15
CONECT      C19    4 C20  O21  C18  H19
CONECT      C20    4 N17  C19 H201 H202
CONECT      O21    2 C19  H21
CONECT      I1     1 C2
CONECT      C18    4 N17  C19 H181 H182
CONECT      F24    1 C4
CONECT      F23    1 C10
CONECT      F22    1 C11
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H21    1 O21
END   
HET    2P7             36
HETNAM     2P7 [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM
HETNAM   2 2P7 INO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
FORMUL      2P7    C16 H12 F3 I1 N2 O2

RESIDUE   2P8     53
CONECT      C17    3 O18  N19  N16
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N16    3 C17  C12  C15
CONECT      C12    4 N16  C10  C13  H12
CONECT      C10    3 C12  O11  N9
CONECT      O11    1 C10
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N16  C14  H15 H15A
CONECT      C1     4 O2   C3   C5   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C1   C6   N9   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C10  C5   C8
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    2P8             53
HETNAM     2P8 (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro
HETNAM   2 2P8 lidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
FORMUL      2P8    C19 H27 N3 O4

RESIDUE   2P9     59
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O41
CONECT      C03    3 C02  N04  C40
CONECT      N04    2 C03  N05
CONECT      N05    3 N04  C06  C14
CONECT      C06    3 N05  C07  C13
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  CL2  C10
CONECT      CL2    1 C08
CONECT      C10    3 C08  CL   C12
CONECT      CL     1 C10
CONECT      C12    3 C10  C13  H3
CONECT      C13    3 C06  C12  H4
CONECT      C14    3 N05  C15  C40
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  C38
CONECT      C19    4 C18  N20  H7   H8
CONECT      N20    3 C19  C21  H9
CONECT      C21    3 N20  C22  S37
CONECT      C22    3 C21  C23  C35
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C34
CONECT      C26    3 C25  C27  O33
CONECT      C27    3 C26  C28  H12
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C28  C30  O33
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H14
CONECT      O32    1 C30
CONECT      O33    2 C26  C29
CONECT      C34    3 C25  C35  H15
CONECT      C35    3 C22  C34  CL3
CONECT      CL3    1 C35
CONECT      S37    1 C21
CONECT      C38    3 C18  C39  H16
CONECT      C39    3 C15  C38  H17
CONECT      C40    3 C03  C14  H18
CONECT      O41    1 C02
CONECT      H1     1 O01
CONECT      H2     1 C07
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 N20
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 O31
CONECT      H15    1 C34
CONECT      H16    1 C38
CONECT      H17    1 C39
CONECT      H18    1 C40
END   
HET    2P9             59
HETNAM     2P9 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbono
HETNAM   2 2P9 thioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-p
HETNAM   3 2P9 yrazole-3-carboxylic acid
FORMUL      2P9    C29 H18 Cl3 N3 O5 S1

RESIDUE   2PA     10
CONECT      N4     3 P2  HN41 HN42
CONECT      N5     3 P2  HN51 HN52
CONECT      O1     1 P2
CONECT      P2     4 N4   N5   O1   O3
CONECT      O3     2 P2  HO31
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
xxCONECT     HO31    1 O3
END   
HET    2PA             10
HETNAM     2PA DIAMIDOPHOSPHATE
FORMUL      2PA    H5 N2 O2 P1

RESIDUE   2PB     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O8   O12
CONECT      O8     1 C7
CONECT      O9     2 C5   P1
CONECT      P1     4 O9   O11  O13  HP1
CONECT      O11    1 P1
CONECT      O12    1 C7
CONECT      O13    1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HP1    1 P1
END   
HET    2PB             18
HETNAM     2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE
FORMUL      2PB    C7 H5 O5 P1 2-

RESIDUE   2PC     15
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   C3   C6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     1 C6
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    2PC             15
HETNAM     2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE
FORMUL      2PC    C5 H7 N1 O2

RESIDUE   2PD     57
CONECT      O30    1 S33
CONECT      S33    4 O30  O29  C12  N26
CONECT      O29    1 S33
CONECT      C12    3 S33  C8   C10
CONECT      C8     3 C12  C11  H8
CONECT      C11    3 C8   O32  C7
CONECT      O32    2 C11  C20
CONECT      C20    4 O32  H20 H20A H20B
CONECT      C7     3 C11  C6   H7
CONECT      N26    3 S33  C16 HN26
CONECT      C16    3 N26  N24  C14
CONECT      N24    2 C16  C10
CONECT      C10    3 C12  N24  C6
CONECT      C6     3 C7   C10  H6
CONECT      C14    3 C16  C15  C17
CONECT      C15    3 C14  O31  C13
CONECT      O31    2 C15 HO31
CONECT      C17    3 C14  O28  N27
CONECT      O28    1 C17
CONECT      N27    3 C17  C22  N25
CONECT      C22    4 N27  C21  H22 H22A
CONECT      C21    4 C22  C23  H21 H21A
CONECT      C23    4 C21  C19  C18  H23
CONECT      C19    4 C23  H19 H19A H19B
CONECT      C18    4 C23  H18 H18A H18B
CONECT      N25    2 N27  C13
CONECT      C13    3 C15  N25  C9
CONECT      C9     3 C13  C4   C5
CONECT      C4     3 C9   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C5     3 C9   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H7     1 C7
CONECT     HN26    1 N26
CONECT      H6     1 C6
CONECT     HO31    1 O31
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    2PD             57
HETSYN     2PD 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiaz
HETSYN   2 2PD in-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
HETNAM     2PD 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadi
HETNAM   2 2PD azin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-on
HETNAM   3 2PD e
FORMUL      2PD    C23 H24 N4 O5 S1

RESIDUE   2PE     66
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  HO2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HO2    1 O28
END   
HET    2PE             66
HETNAM     2PE NONAETHYLENE GLYCOL
FORMUL      2PE    C18 H38 O10

RESIDUE   2PF    106
CONECT      C1'    4 C2'  O4'  NAI  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAA
CONECT      CAA    3 FAA  CAB  CAC
CONECT      FAA    1 CAA
CONECT      PAA    4 O5'  OAB  OAC  OAW
CONECT      CAB    3 CAA  CAD  CBZ
CONECT      FAB    1 CAD
CONECT      OAB    2 PAA HOAB
CONECT      CAC    3 CAA  FAC  CAE
CONECT      FAC    1 CAC
CONECT      OAC    1 PAA
CONECT      CAD    3 CAB  FAB  CAF
CONECT      FAD    1 CAF
CONECT      CAE    3 CAC  FAE  CAF
CONECT      FAE    1 CAE
CONECT      CAF    3 CAD  FAD  CAE
CONECT      NAI    3 C1'  CAJ  CAR
CONECT      CAJ    3 NAI  NAK  CAP
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  NAM  HAL
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  NAO  CAP
CONECT      NAO    3 CAN HNAO HNAA
CONECT      CAP    3 CAJ  CAN  NAQ
CONECT      NAQ    2 CAP  CAR
CONECT      CAR    3 NAI  NAQ  HAR
CONECT      OAW    2 PAA  PAX
CONECT      PAX    4 OAW  OAY  OAZ  OBA
CONECT      OAY    1 PAX
CONECT      OAZ    2 PAX HOAZ
CONECT      OBA    2 PAX  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  OBD  CBE  HBC
CONECT      OBD    2 CBC HOBD
CONECT      CBE    4 CBC  OBF  CBG  HBE
CONECT      OBF    2 CBE HOBF
CONECT      CBG    4 CBE  OBH  CBI  HBG
CONECT      OBH    2 CBG HOBH
CONECT      CBI    4 CBG  NBJ  HBI HBIA
CONECT      NBJ    3 CBI  CBK  CBT
CONECT      CBK    3 NBJ  NBL  CBR
CONECT      NBL    2 CBK  CBM
CONECT      CBM    3 NBL  OBN  NBO
CONECT      OBN    1 CBM
CONECT      NBO    3 CBM  CBP HNBO
CONECT      CBP    3 NBO  OBQ  CBR
CONECT      OBQ    1 CBP
CONECT      CBR    4 CBK  CBP  NBS  CBZ
CONECT      NBS    3 CBR  CBU  CCB
CONECT      CBT    3 NBJ  CBU  CBV
CONECT      CBU    3 NBS  CBT  CBW
CONECT      CBV    3 CBT  CCE  HBV
CONECT      CBW    3 CBU  CBX  HBW
CONECT      CBX    3 CBW  CBY  CCE
CONECT      CBY    4 CBX  HBY HBYA HBYB
CONECT      CBZ    4 CAB  CBR  CCA  HBZ
CONECT      CCA    4 CBZ  CCB  HCA HCAA
CONECT      CCB    4 NBS  CCA  OCC  HCB
CONECT      OCC    2 CCB HOCC
CONECT      CCD    4 CCE  HCD HCDA HCDB
CONECT      CCE    3 CBV  CBX  CCD
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAB    1 OAB
CONECT      HAL    1 CAL
CONECT     HNAO    1 NAO
CONECT     HNAA    1 NAO
CONECT      HAR    1 CAR
xxCONECT     HOAZ    1 OAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HOBD    1 OBD
CONECT      HBE    1 CBE
CONECT     HOBF    1 OBF
CONECT      HBG    1 CBG
CONECT     HOBH    1 OBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HNBO    1 NBO
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT     HBYB    1 CBY
CONECT      HBZ    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HOCC    1 OCC
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT     HCDB    1 CCD
END   
HET    2PF            106
HETNAM     2PF [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 2PF etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-
HETNAM   3 2PF 5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pe
HETNAM   4 2PF ntafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[
HETNAM   5 2PF 2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
FORMUL      2PF    C36 H38 F5 N9 O16 P2

RESIDUE   2PG     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C3   H3
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      H3     1 O3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    2PG             18
HETNAM     2PG 2-PHOSPHOGLYCERIC ACID
FORMUL      2PG    C3 H7 O7 P1

RESIDUE   2PH     33
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C10  HN4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  P1
CONECT      P1     4 O4   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    2PH             33
HETNAM     2PH [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
FORMUL      2PH    C7 H11 N5 O8 P2

RESIDUE   2PI     19
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    2PI             19
HETNAM     2PI 2-AMINO-PENTANOIC ACID
FORMUL      2PI    C5 H11 N1 O2

RESIDUE   2PJ     53
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   H2
CONECT      C1     4 C2   C12  H3   H4
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C3   C11
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C4   C8   N10
CONECT      N10    2 C9   C11
CONECT      C11    3 C2   N10  H8
CONECT      C12    4 C1   C13  C21  H9
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  F20
CONECT      C19    3 C13  C18  H12
CONECT      F20    1 C18
CONECT      C21    4 C12  N22  H13  H14
CONECT      N22    3 C21  C23  H15
CONECT      C23    3 N22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27  C28  C29
CONECT      C27    4 C26  H16  H17  H18
CONECT      C28    4 C26  H19  H20  H21
CONECT      C29    4 C26  H22  H23  H24
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N22
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
END   
HET    2PJ             53
HETNAM     2PJ tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-y
HETNAM   2 2PJ l)propyl]carbamate
FORMUL      2PJ    C23 H24 F2 N2 O2

RESIDUE   2PK     23
CONECT      OAB    1 CAN
CONECT      CAN    3 OAB  NAI  CAO
CONECT      NAI    3 CAN  CAM  H10
CONECT      CAM    3 NAI  NAA  SAJ
CONECT      NAA    2 CAM  H1
CONECT      SAJ    2 CAM  CAO
CONECT      CAO    3 CAN  SAJ  CAD
CONECT      CAD    3 CAO  CAL  H3
CONECT      CAL    3 CAD  CAG  CAH
CONECT      CAG    3 CAL  CAE  H5
CONECT      CAE    3 CAG  CAK  H6
CONECT      CAK    3 CAE  OAC  CAF
CONECT      OAC    2 CAK  H7
CONECT      CAF    3 CAK  CAH  H8
CONECT      CAH    3 CAL  CAF  H9
CONECT      H1     1 NAA
CONECT      H3     1 CAD
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 OAC
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 NAI
END   
HET    2PK             23
HETNAM     2PK (5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-
HETNAM   2 2PK 1,3-thiazolidin-4-one
FORMUL      2PK    C10 H8 N2 O2 S1

RESIDUE   2PL     14
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   O1P  H21  H22
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H12    1 O12
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    2PL             14
HETNAM     2PL PHOSPHOGLYCOLIC ACID
FORMUL      2PL    C2 H5 O6 P1

RESIDUE   2PM     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   O1   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O1     2 C7   C14
CONECT      C14    4 O1   C15 H141 H142
CONECT      C15    4 C14  N1  H151 H152
CONECT      N1     3 C15  C16  C17
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    4 N1  H171 H172 H173
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    2PM             40
HETSYN     2PM DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE
HETNAM     2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
FORMUL      2PM    C17 H21 N O

RESIDUE   2PN     14
CONECT      P1     4 O1   O2   O3   N1
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      N1     3 P1   P2   HN1
CONECT      P2     4 N1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HN1    1 N1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    2PN             14
HETNAM     2PN IMIDODIPHOSPHORIC ACID
FORMUL      2PN    H5 N1 O6 P2

RESIDUE   2PO      5
CONECT      P      4 O1P  O2P  O3P  HP
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      HP     1 P
END   
HET    2PO              5
HETNAM     2PO PHOSPHONATE
FORMUL      2PO    H1 O3 P1 2-

RESIDUE   2PP     26
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO2    1 O2
END   
HET    2PP             26
HETNAM     2PP 2-PROPYL-PENTANOIC ACID
FORMUL      2PP    C8 H16 O2

RESIDUE   2PQ     85
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAB  CAF  CAJ
CONECT      CAJ    3 CAA  CAK  CAI
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAL  CAH  CBP
CONECT      CBP    3 CAG  OBQ  CAP
CONECT      OBQ    1 CBP
CONECT      CAP    3 CBP  CAO  CAQ
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CBM  CAM
CONECT      CBM    4 CAN  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  HBO HBOA HBOB
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAM  HAR
CONECT      CAM    3 CAN  CAR  OBL
CONECT      OBL    2 CAM  CBK
CONECT      CBK    4 OBL  CBJ  HBK HBKA
CONECT      CBJ    4 CBK  CBI  HBJ HBJA
CONECT      CBI    4 CBJ  NAX  HBI HBIA
CONECT      NAX    3 CBI  CAY  CAW
CONECT      CAY    4 NAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CAV  HBA HBAA
CONECT      CAV    3 CBA  CAW  CAU
CONECT      CAW    3 NAX  CAV  CBH
CONECT      CBH    3 CAW  CAT  HBH
CONECT      CAT    3 CBH  CAS  HAT
CONECT      CAS    3 CAT  CAU  HAS
CONECT      CAU    3 CAV  CAS  OBE
CONECT      OBE    2 CAU  CBD
CONECT      CBD    4 OBE  CBF  CBG  CBB
CONECT      CBF    4 CBD  HBF HBFA HBFB
CONECT      CBG    4 CBD  HBG HBGA HBGB
CONECT      CBB    3 CBD  OBR  OBC
CONECT      OBR    1 CBB
CONECT      OBC    2 CBB HOBC
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT     HBOB    1 CBO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBH    1 CBH
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HBGB    1 CBG
CONECT     HOBC    1 OBC
END   
HET    2PQ             85
HETNAM     2PQ 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]pro
HETNAM   2 2PQ pyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropa
HETNAM   3 2PQ noic acid
FORMUL      2PQ    C38 H41 N1 O5

RESIDUE   2PR     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2PR             36
HETSYN     2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE
HETNAM     2PR 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSP
HETNAM   2 2PR HATE
FORMUL      2PR    C10 H14 N5 O6 P1

RESIDUE   2PS     43
CONECT      C1     4 C9   C2   H11  H12
CONECT      C9     4 C1   C32  N10  H91
CONECT      C32    4 C9   C33 H321 H322
CONECT      C33    4 C32  S34 H331 H332
CONECT      S34    4 C33  O37  O36  O35
CONECT      O37    1 S34
CONECT      O36    1 S34
CONECT      O35    2 S34  C36
CONECT      N10    3 C9   H10  H2
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      C36    3 O35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H91    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H10    1 N10
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT      H2     1 N10
END   
HET    2PS             43
HETNAM     2PS phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate
FORMUL      2PS    C17 H21 N1 O3 S1

RESIDUE   2PT     57
CONECT      S      2 C7   PT
CONECT      N6     3 C7   C8   C23
CONECT      N7     3 C7   C24  H7N
CONECT      N8     3 C9   C10  H8
CONECT      N9     3 C16  C17  H9
CONECT      C7     3 S    N6   N7
CONECT      C8     4 N6   C9   H81  H82
CONECT      C9     4 N8   C8   H91  H92
CONECT      C10    3 N8   C11  C22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N9   C11  C15
CONECT      C17    3 N9   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C10  C17  C21
CONECT      C23    4 N6  H231 H232 H233
CONECT      C24    4 N7  H241 H242 H243
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     4 C5   N5   H61  H62
CONECT      N5     4 C6   PT  HN51 HN52
CONECT      PT     3 S    N5   N4
CONECT      N4     4 C5   PT   H41  H42
CONECT      H7N    1 N7
CONECT      H8     1 N8
CONECT      H9     1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN51    1 N5
CONECT      H41    1 N4
CONECT     HN52    1 N5
CONECT      H42    1 N4
END   
HET    2PT             57
HETNAM     2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLA
HETNAM   2 2PT TINUM(II)-ETHANE-1,2-DIAMINE
FORMUL      2PT    C20 H29 N6 Pt1 S1 3+

RESIDUE   2PU     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H2
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   N10
CONECT      N5     3 C2   C7   C11
CONECT      C6     4 C2   C12  H61  H62
CONECT      C7     3 C3   N5   O13
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 C4   C15  H10
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      O13    1 C7
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  N16  O17
CONECT      N16    3 C15  C18  H16
CONECT      O17    1 C15
CONECT      C18    3 N16  C19  N20
CONECT      C19    3 C18  C21  H19
CONECT      N20    2 C18  N22
CONECT      C21    3 C19  N22  C23
CONECT      N22    3 N20  C21  H22
CONECT      C23    4 C21  C24  N25  H23
CONECT      C24    4 C23  C26 H241 H242
CONECT      N25    3 C23  C27  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 N25  C26 H271 H272
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    2PU             49
HETSYN     2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRRO
HETSYN   2 2PU LIDIN-2-YL)PYRAZOL-3-YL)UREA
HETNAM     2PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-
HETNAM   2 2PU 9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA
FORMUL      2PU    C19 H22 N6 O2

RESIDUE   2PV     24
CONECT      OAC    1 CAN
CONECT      CAN    3 OAC  NAI  CAO
CONECT      NAI    3 CAN  CAM  H11
CONECT      CAM    3 NAI  NAA  SAJ
CONECT      NAA    2 CAM  H1
CONECT      SAJ    2 CAM  CAO
CONECT      CAO    3 CAN  SAJ  CAD
CONECT      CAD    3 CAO  CAL  H3
CONECT      CAL    3 CAD  CAG  CAH
CONECT      CAG    3 CAL  CAE  H5
CONECT      CAE    3 CAG  CAK  H6
CONECT      CAK    3 CAE  NAB  CAF
CONECT      NAB    3 CAK  H7   H8
CONECT      CAF    3 CAK  CAH  H9
CONECT      CAH    3 CAL  CAF  H10
CONECT      H1     1 NAA
CONECT      H3     1 CAD
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 NAB
CONECT      H8     1 NAB
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 NAI
END   
HET    2PV             24
HETNAM     2PV (5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,
HETNAM   2 2PV 3-thiazolidin-4-one
FORMUL      2PV    C10 H9 N3 O1 S1

RESIDUE   2PW     34
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      CAK    4 CAA  CAR  H4   H5
CONECT      CAR    4 CAK  CAB  NAS  H6
CONECT      CAB    4 CAR  H7   H8   H9
CONECT      NAS    3 CAR  CAO  CAP
CONECT      CAO    3 NAS  OAC  CAQ
CONECT      OAC    1 CAO
CONECT      CAP    3 NAS  SAE  SAL
CONECT      SAE    1 CAP
CONECT      SAL    2 CAP  CAQ
CONECT      CAQ    3 CAO  SAL  CAF
CONECT      CAF    3 CAQ  CAN  H10
CONECT      CAN    3 CAF  CAI  CAJ
CONECT      CAI    3 CAN  CAG  H12
CONECT      CAG    3 CAI  CAM  H13
CONECT      CAM    3 CAG  OAD  CAH
CONECT      OAD    2 CAM  H14
CONECT      CAH    3 CAM  CAJ  H15
CONECT      CAJ    3 CAN  CAH  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAR
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAF
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 OAD
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
END   
HET    2PW             34
HETNAM     2PW (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)meth
HETNAM   2 2PW ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
FORMUL      2PW    C14 H15 N1 O2 S2

RESIDUE   2PX     63
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N15
CONECT      C03    4 C02  C04  N14  H1
CONECT      C04    4 C03  C05  H2   H3
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  N07  H4
CONECT      N07    3 C06  C08  H5
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C05  C08  C10
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C08  C12  H9
CONECT      N14    3 C03  H10  H11
CONECT      N15    3 C02  C16  H13
CONECT      C16    4 N15  C17  C19  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  N21  H17  H18
CONECT      C19    4 C16  C20  H19  H20
CONECT      C20    4 C19  N21  H21  H22
CONECT      N21    3 C18  C20  C22
CONECT      C22    4 N21  C23  H24  H25
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  H26
CONECT      N25    3 C24  C26  H27
CONECT      C26    3 N25  C27  C32
CONECT      C27    3 C23  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29  H29  H30  H31
CONECT      C31    3 C29  C32  H32
CONECT      C32    3 C26  C31  H33
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 N14
CONECT      H11    1 N14
CONECT      H13    1 N15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 N25
CONECT      H28    1 C28
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C32
END   
HET    2PX             63
HETNAM     2PX N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-
HETNAM   2 2PX tryptophanamide
FORMUL      2PX    C26 H31 N5 O1

RESIDUE   2PY     50
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C3   H8
CONECT      C10    3 C15  C11  H10
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C23 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   HN5
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C13  C11  N2   H12
CONECT      C14    3 C13  C15  H14
CONECT      N2     2 C12  C16
CONECT      C16    3 C17  N2   H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      O1     2 C22  C24
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    2PY             50
HETNAM     2PY (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-
HETNAM   2 2PY 7AH-INDOL-3-YL]PROPAN-2-AMINE
FORMUL      2PY    C23 H21 N5 O1

RESIDUE   2PZ     43
CONECT      CAD    3 CAC  CAE  H1
CONECT      CAC    3 CAD  CAB  H2
CONECT      CAB    3 CAC  CAA  H3
CONECT      CAA    3 CAB  CAF  H4
CONECT      CAF    3 CAA  CAE  CAH
CONECT      CAE    3 CAD  CAF  NAG
CONECT      NAG    3 CAE  CAI  H5
CONECT      CAI    3 NAG  CAH  H6
CONECT      CAH    3 CAF  CAI  CAJ
CONECT      CAJ    4 CAH  NAK  H7   H8
CONECT      NAK    3 CAJ  CAP  CAL
CONECT      CAP    4 NAK  CAO  H10  H11
CONECT      CAO    4 CAP  CAN  H12  H13
CONECT      CAL    4 NAK  CAM  H14  H15
CONECT      CAM    4 CAL  CAN  H16  H17
CONECT      CAN    4 CAO  CAM  NAQ  H18
CONECT      NAQ    3 CAN  C    H19
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H20  H21
CONECT      N      3 CA   H22  H23
CONECT      H1     1 CAD
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAA
CONECT      H5     1 NAG
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 NAQ
CONECT      H20    1 CA
CONECT      H21    1 CA
CONECT      H22    1 N
CONECT      H23    1 N
END   
HET    2PZ             43
HETNAM     2PZ N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]glycinamide
FORMUL      2PZ    C16 H22 N4 O1

RESIDUE   2Q0     34
CONECT      CAA    4 CAR  H1   H2   H3
CONECT      CAR    4 CAA  CAB  CAK  H4
CONECT      CAB    4 CAR  H5   H6   H7
CONECT      CAK    4 CAR  NAS  H8   H9
CONECT      NAS    3 CAK  CAO  CAP
CONECT      CAO    3 NAS  OAC  CAQ
CONECT      OAC    1 CAO
CONECT      CAP    3 NAS  SAE  SAL
CONECT      SAE    1 CAP
CONECT      SAL    2 CAP  CAQ
CONECT      CAQ    3 CAO  SAL  CAF
CONECT      CAF    3 CAQ  CAN  H10
CONECT      CAN    3 CAF  CAI  CAJ
CONECT      CAI    3 CAN  CAG  H12
CONECT      CAG    3 CAI  CAM  H13
CONECT      CAM    3 CAG  OAD  CAH
CONECT      OAD    2 CAM  H14
CONECT      CAH    3 CAM  CAJ  H15
CONECT      CAJ    3 CAN  CAH  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAR
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAF
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 OAD
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
END   
HET    2Q0             34
HETNAM     2Q0 (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpro
HETNAM   2 2Q0 pyl)-2-sulfanylidene-1,3-thiazolidin-4-one
FORMUL      2Q0    C14 H15 N1 O2 S2

RESIDUE   2Q2     25
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAC  CAK
CONECT      OAC    2 CAI  H1
CONECT      CAK    4 CAI  OAE  CAM  H2
CONECT      OAE    2 CAK  H3
CONECT      CAM    4 CAK  OAG  CAL  H4
CONECT      OAG    2 CAM  H5
CONECT      CAL    4 CAM  OAF  CAJ  H6
CONECT      OAF    2 CAL  H7
CONECT      CAJ    4 CAL  OAD  CAH  H8
CONECT      OAD    2 CAJ  H9
CONECT      CAH    4 CAJ  OAB  H10  H11
CONECT      OAB    2 CAH  H12
CONECT      H1     1 OAC
CONECT      H2     1 CAK
CONECT      H3     1 OAE
CONECT      H4     1 CAM
CONECT      H5     1 OAG
CONECT      H6     1 CAL
CONECT      H7     1 OAF
CONECT      H8     1 CAJ
CONECT      H9     1 OAD
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 OAB
END   
HET    2Q2             25
HETNAM     2Q2 L-galactonic acid
FORMUL      2Q2    C6 H12 O7

RESIDUE   2Q4     65
CONECT      CL     1 C6
CONECT      C6     3 CL   C3   C4
CONECT      C3     3 C6   C1   H1
CONECT      C4     3 C6   C2   H2
CONECT      C2     3 C4   C5   H3
CONECT      C5     3 C2   C1   C12
CONECT      C1     3 C3   C5   H4
CONECT      C12    4 C5   C9   O28  C13
CONECT      C9     4 C12  C10  H5   H6
CONECT      O28    2 C12  H7
CONECT      C13    4 C12  C14  C15  C11
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C11    4 C13  N24  H14  H15
CONECT      N24    3 C11  C10  C7
CONECT      C10    4 C9   N24  H16  H17
CONECT      C7     3 N24  O26  C21
CONECT      O26    1 C7
CONECT      C21    4 C7   C22  N25  H18
CONECT      C22    4 C21  C17  C16  H19
CONECT      C17    4 C22  H20  H21  H22
CONECT      C16    4 C22  H23  H24  H25
CONECT      N25    3 C21  C8   H26
CONECT      C8     3 N25  O27  C20
CONECT      O27    1 C8
CONECT      C20    4 C8   C23  H27  H28
CONECT      C23    4 C20  O29  C19  C18
CONECT      O29    2 C23  H29
CONECT      C19    4 C23  H30  H31  H32
CONECT      C18    4 C23  H33  H34  H35
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 O28
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 N25
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 O29
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C18
END   
HET    2Q4             65
HETNAM     2Q4 N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimeth
HETNAM   2 2Q4 ylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3
HETNAM   3 2Q4 -methylbutanamide
FORMUL      2Q4    C23 H35 Cl1 N2 O4

RESIDUE   2Q5     43
CONECT      OH     2 C2   H1
CONECT      C2     4 OH   C1   C3   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C3     4 C2   O2   H6   H7
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C6   C4   H8
CONECT      C6     4 C5   H9   H10  H11
CONECT      C4     4 C5   O3   H12  H13
CONECT      O3     2 C4   C7
CONECT      C7     4 O3   C9   C8   H14
CONECT      C9     4 C7   H15  H16  H17
CONECT      C8     4 C7   O4   H18  H19
CONECT      O4     2 C8   C11
CONECT      C11    4 O4   C12  C10  H20
CONECT      C12    4 C11  H21  H22  H23
CONECT      C10    4 C11  O5   H24  H25
CONECT      O5     2 C10  H26
CONECT      H1     1 OH
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C7
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 O5
END   
HET    2Q5             43
HETNAM     2Q5 (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}pro
HETNAM   2 2Q5 pyl]oxy}propyl]oxy}propan-1-ol
FORMUL      2Q5    C12 H26 O5

RESIDUE   2Q6    109
CONECT      O1     1 C18
CONECT      C7     3 C6   C8   N
CONECT      O2     2 C24  C23
CONECT      C6     3 C7   C5   H1
CONECT      C1     4 C2   C    H2   H3
CONECT      N1     3 C11  C22  C18
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   C9
CONECT      C3     4 C4   C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      O3     1 C30
CONECT      C30    3 O3   O4   N3
CONECT      O4     2 C30  C31
CONECT      C31    4 O4   H9   H10  H11
CONECT      N3     3 C30  C29  H12
CONECT      C29    4 N3   C28  H13  H14
CONECT      C28    4 C29  C32  C27  H15
CONECT      C32    4 C28  C33  H16  H17
CONECT      C33    3 C32  C37  C34
CONECT      C37    3 C33  C36  H18
CONECT      C36    3 C37  C38  C35
CONECT      C38    3 C36  C39  H19
CONECT      C39    3 C38  C40  H20
CONECT      C40    3 C39  C41  H21
CONECT      C41    3 C40  C35  H22
CONECT      C35    3 C36  C41  N4
CONECT      N4     2 C35  C34
CONECT      C34    3 C33  N4   H23
CONECT      C27    3 C28  C26  C42
CONECT      C26    3 C27  C25  H24
CONECT      C25    3 C26  C24  H25
CONECT      C42    3 C27  C43  H26
CONECT      C43    3 C42  C24  H27
CONECT      C24    3 O2   C25  C43
CONECT      C23    4 O2   C    H28  H29
CONECT      C      4 C1   C23  H30  H31
CONECT      C9     3 C4   C8   H32
CONECT      C8     3 C7   C9   H33
CONECT      N      3 C7   C10  H34
CONECT      C10    3 N    O    C11
CONECT      O      1 C10
CONECT      C11    4 N1   C10  C12  H35
CONECT      C12    4 C11  C17  C13  H36
CONECT      C17    4 C12  C16  H37  H38
CONECT      C16    4 C17  C15  H39  H40
CONECT      C15    4 C16  C14  H41  H42
CONECT      C14    4 C15  C13  H43  H44
CONECT      C13    4 C12  C14  H45  H46
CONECT      C22    4 N1   C21  H47  H48
CONECT      C21    4 C22  C20  H49  H50
CONECT      C20    4 C21  C19  H51  H52
CONECT      C19    4 C20  N2   C18  H53
CONECT      N2     3 C19  H54  H55
CONECT      C18    3 O1   N1   C19
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 N3
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C28
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C37
CONECT      H19    1 C38
CONECT      H20    1 C39
CONECT      H21    1 C40
CONECT      H22    1 C41
CONECT      H23    1 C34
CONECT      H24    1 C26
CONECT      H25    1 C25
CONECT      H26    1 C42
CONECT      H27    1 C43
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C
CONECT      H31    1 C
CONECT      H32    1 C9
CONECT      H33    1 C8
CONECT      H34    1 N
CONECT      H35    1 C11
CONECT      H36    1 C12
CONECT      H37    1 C17
CONECT      H38    1 C17
CONECT      H39    1 C16
CONECT      H40    1 C16
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C14
CONECT      H44    1 C14
CONECT      H45    1 C13
CONECT      H46    1 C13
CONECT      H47    1 C22
CONECT      H48    1 C22
CONECT      H49    1 C21
CONECT      H50    1 C21
CONECT      H51    1 C20
CONECT      H52    1 C20
CONECT      H53    1 C19
CONECT      H54    1 N2
CONECT      H55    1 N2
END   
HET    2Q6            109
HETNAM     2Q6 methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopi
HETNAM   2 2Q6 peridin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}ox
HETNAM   3 2Q6 y)phenyl]-3-(quinolin-3-yl)propyl]carbamate
FORMUL      2Q6    C44 H55 N5 O5

RESIDUE   2Q7     79
CONECT      C10    3 C04  C09  C11
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  N36
CONECT      C15    4 C16  N14 H151 H152
CONECT      C21    3 C22  N20  O32
CONECT      C22    4 C21  C23  C31 H221
CONECT      C24    4 C23  N25 H241 H242
CONECT      C26    3 C27  N25  O29
CONECT      C28    3 C27 H281 H282
CONECT      C02    3 N01  N03  N08
CONECT      C04    3 C10  C05  N03
CONECT      C05    4 C04  F06  F07 H051
CONECT      C09    3 C10  N08 H091
CONECT      C11    3 C10  N12  N44
CONECT      C16    4 C15  N17 H162 H161
CONECT      C18    3 C19  N17  O33
CONECT      C19    4 C18  N20 H191 H192
CONECT      C23    4 C22  C24 H231 H232
CONECT      C27    3 C26  C28 H271
CONECT      C30    4 C31  N25 H302 H301
CONECT      C31    4 C22  C30 H311 H312
CONECT      C34    4 C35  N17 H341 H342
CONECT      C35    4 C34  N14 H352 H351
CONECT      C37    3 N36  N38  N44
CONECT      C39    4 C40  N38 H392 H391
CONECT      C40    4 C39  O41 H401 H402
CONECT      C42    4 C43  O41 H422 H421
CONECT      C43    4 C42  N38 H432 H431
CONECT      F06    1 C05
CONECT      F07    1 C05
CONECT      N01    3 C02 H011 H012
CONECT      N03    2 C02  C04
CONECT      N08    2 C02  C09
CONECT      N14    3 C13  C15  C35
CONECT      N17    3 C16  C18  C34
CONECT      N20    3 C21  C19 H201
CONECT      N25    3 C24  C26  C30
CONECT      N36    2 C13  C37
CONECT      N38    3 C37  C39  C43
CONECT      N44    2 C11  C37
CONECT      O29    1 C26
CONECT      O32    1 C21
CONECT      O33    1 C18
CONECT      O41    2 C40  C42
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H201    1 N20
END   
HET    2Q7             79
HETNAM     2Q7 N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6
HETNAM   2 2Q7 -(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-
HETNAM   3 2Q7 oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide
FORMUL      2Q7    C27 H35 F2 N11 O4

RESIDUE   2Q8     51
CONECT      O1     1 C18
CONECT      C18    3 O1   C19  C4
CONECT      C19    4 C18  C1   H1   H2
CONECT      C1     4 C19  C20  C    C2
CONECT      C20    4 C1   H3   H4   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      C4     3 C18  C5   C3
CONECT      C5     3 C4   C16  C6
CONECT      C16    4 C5   C15  H9   H10
CONECT      C15    4 C16  N2   H11  H12
CONECT      N2     3 C15  C17  C14
CONECT      C17    4 N2   H14  H15  H16
CONECT      C14    4 N2   C6   H17  H18
CONECT      C6     3 C5   C14  N
CONECT      N      3 C6   C3   C7
CONECT      C3     3 C4   N    C2
CONECT      C2     4 C1   C3   H19  H20
CONECT      C7     3 N    C12  C8
CONECT      C12    3 C7   C11  H21
CONECT      C11    3 C12  C10  H22
CONECT      C10    3 C11  C13  C9
CONECT      C13    3 C10  N1   O
CONECT      N1     3 C13  H23  H24
CONECT      O      1 C13
CONECT      C9     3 C10  C8   H25
CONECT      C8     3 C7   C9   H26
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 N1
CONECT      H24    1 N1
CONECT      H25    1 C9
CONECT      H26    1 C8
END   
HET    2Q8             51
HETNAM     2Q8 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-b
HETNAM   2 2Q8 eta-carbolin-9-yl)benzamide
FORMUL      2Q8    C21 H25 N3 O2

RESIDUE   2Q9     66
CONECT      N      3 C3   C1   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      O1     1 C20
CONECT      C20    3 O1   C21  C13
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    4 C21  C25  C24  C23
CONECT      C25    4 C22  H7   H8   H9
CONECT      C24    4 C22  H10  H11  H12
CONECT      C23    4 C22  C12  H13  H14
CONECT      C12    3 C23  C13  N2
CONECT      C13    3 C20  C12  C14
CONECT      C14    3 C13  C18  C15
CONECT      C18    4 C14  C17  H15  H16
CONECT      C17    4 C18  N3   H17  H18
CONECT      N3     3 C17  C19  C16
CONECT      C19    4 N3   H20  H21  H22
CONECT      C16    4 N3   C15  H23  H24
CONECT      C15    3 C14  C16  N2
CONECT      N2     3 C12  C15  C5
CONECT      C5     3 N2   C4   C6
CONECT      C4     3 C5   C3   H25
CONECT      C6     3 C5   C7   H26
CONECT      C7     3 C6   C11  C8
CONECT      C11    4 C7   C10  H27  H28
CONECT      C10    4 C11  N1   H29  H30
CONECT      N1     3 C10  C9   H31
CONECT      C9     3 N1   O    C8
CONECT      O      1 C9
CONECT      C8     3 C7   C9   C3
CONECT      C3     3 N    C4   C8
CONECT      C1     4 N    C    C2   H32
CONECT      C2     4 C1   H33  H34  H35
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C4
CONECT      H26    1 C6
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H29    1 C10
CONECT      H30    1 C10
CONECT      H31    1 N1
CONECT      H32    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C2
CONECT      H35    1 C2
END   
HET    2Q9             66
HETNAM     2Q9 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-t
HETNAM   2 2Q9 etrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H
HETNAM   3 2Q9 -beta-carbolin-5-one
FORMUL      2Q9    C26 H34 N4 O2

RESIDUE   2QA     59
CONECT      C1     3 C2   C4   C
CONECT      O1     1 C22
CONECT      C2     3 C1   N    H1
CONECT      C3     3 C4   N    C8
CONECT      C4     3 C1   C3   C5
CONECT      C5     3 C4   C6   O
CONECT      C6     4 C5   C7   H2   H3
CONECT      C22    3 O1   N1   C14
CONECT      N1     3 C22  C23  H4
CONECT      C23    4 N1   C24  H5   H6
CONECT      C24    4 C23  C13  H7   H8
CONECT      C13    3 C24  C12  C14
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C22  C13  C15
CONECT      C15    3 C14  C17  C16
CONECT      C17    4 C15  C21  C18  H10
CONECT      C21    4 C17  C20  H11  H12
CONECT      C20    4 C21  C19  H13  H14
CONECT      C19    4 C20  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C16    3 C15  C11  H19
CONECT      C11    3 C12  C16  N
CONECT      N      3 C2   C3   C11
CONECT      C8     4 C3   C7   H20  H21
CONECT      C7     4 C6   C8   C10  C9
CONECT      C10    4 C7   H22  H23  H24
CONECT      C9     4 C7   H25  H26  H27
CONECT      O      1 C5
CONECT      C      4 C1   H28  H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C12
CONECT      H10    1 C17
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C16
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C10
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    2QA             59
HETNAM     2QA 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahyd
HETNAM   2 2QA ro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
FORMUL      2QA    C25 H30 N2 O2

RESIDUE   2QB     20
CONECT      NAH    1 NAG
CONECT      NAG    2 NAH  NAF
CONECT      NAF    2 NAG  CAE
CONECT      CAE    4 NAF  C5   H2   H3
CONECT      C5     3 CAE  C6   C4
CONECT      C6     3 C5   N1   H4
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   CAL  N3
CONECT      CAL    4 C2   H5   H6   H7
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAA
CONECT      NAA    3 C4   H8   H9
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 C6
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 NAA
CONECT      H9     1 NAA
END   
HET    2QB             20
HETNAM     2QB 5-(azidomethyl)-2-methylpyrimidin-4-amine
FORMUL      2QB    C6 H8 N6

RESIDUE   2QC     22
CONECT      CAE    3 CAF  CAD  H1
CONECT      CAF    3 CAE  CAK  H2
CONECT      CAK    3 CAF  CAL  CAJ
CONECT      CAL    4 CAK  NAM  H3   H4
CONECT      NAM    3 CAL  H5   H6
CONECT      CAJ    3 CAK  CAI  H8
CONECT      CAI    3 CAJ  CAD  H9
CONECT      CAD    3 CAE  CAI  CAC
CONECT      CAC    3 CAD  NAB  CAH
CONECT      NAB    2 CAC  NAA
CONECT      NAA    2 NAB  SAG
CONECT      SAG    2 NAA  CAH
CONECT      CAH    3 CAC  SAG  H11
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 NAM
CONECT      H6     1 NAM
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H11    1 CAH
END   
HET    2QC             22
HETNAM     2QC 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
FORMUL      2QC    C9 H9 N3 S1

RESIDUE   2QD     32
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD2  CD1  H8
CONECT      CD2    3 CG   OAG  OAD
CONECT      OAG    1 CD2
CONECT      OAD    2 CD2  H9
CONECT      CD1    4 CG   CAH  H10  H11
CONECT      CAH    4 CD1  CAN  H12  H13
CONECT      CAN    3 CAH  OAE  NAK
CONECT      OAE    1 CAN
CONECT      NAK    3 CAN  CAA  H14
CONECT      CAA    4 NAK  H15  H16  H17
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 OAD
CONECT      H10    1 CD1
CONECT      H11    1 CD1
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 NAK
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
END   
HET    2QD             32
HETNAM     2QD (4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid
FORMUL      2QD    C9 H16 N2 O5

RESIDUE   2QE     31
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD2  CD1  H8
CONECT      CD2    3 CG   OAG  OAD
CONECT      OAG    1 CD2
CONECT      OAD    2 CD2  H9
CONECT      CD1    4 CG   CAH  H10  H11
CONECT      CAH    4 CD1  CAN  H12  H13
CONECT      CAN    3 CAH  OAE  OAK
CONECT      OAE    1 CAN
CONECT      OAK    2 CAN  CAA
CONECT      CAA    4 OAK  H14  H15  H16
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 OAD
CONECT      H10    1 CD1
CONECT      H11    1 CD1
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
END   
HET    2QE             31
HETSYN     2QE (4R)-4-(3-methoxy-3-oxopropyl)-L-glutamic acid
HETNAM     2QE (2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid
FORMUL      2QE    C9 H15 N1 O6

RESIDUE   2QF     46
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   N8   H3
CONECT      C10    3 C5   N12  O11
CONECT      N12    3 C10  C13  H4
CONECT      C13    4 N12  C14  H5   H6
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C16  C18  S20
CONECT      C24    3 C23  C25  H8
CONECT      C26    3 C25  C27  H9
CONECT      C28    3 C23  C27  H10
CONECT      C1     3 C2   C9   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   N8
CONECT      N8     3 C7   C3   C9
CONECT      C9     3 C1   N8   H13
CONECT      O11    1 C10
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C14  C18  H16
CONECT      S20    4 C17  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C24  C28  S20
CONECT      C25    3 C24  C26  F30
CONECT      C27    3 C26  C28  F29
CONECT      F29    1 C27
CONECT      F30    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C9
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    2QF             46
HETNAM     2QF N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-
HETNAM   2 2QF carboxamide
FORMUL      2QF    C22 H16 F2 N2 O3 S1

RESIDUE   2QG     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   O7
CONECT      C8     4 C9   O7   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C12  N14  H15  H16
CONECT      C15    3 N14  N16  N19
CONECT      C17    2 N16  N18
CONECT      C20    3 C21  N19  C25
CONECT      C21    3 C20  C22  H17
CONECT      O7     2 C6   C8
CONECT      N14    2 C13  C15
CONECT      N16    3 C15  C17  H18
CONECT      N18    1 C17
CONECT      N19    3 C15  C20  H19
CONECT      C22    3 C21  N23  H20
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H21
CONECT      C25    3 C20  C24  H22
CONECT      CL1    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C21
CONECT      H18    1 N16
CONECT      H19    1 N19
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C25
END   
HET    2QG             48
HETNAM     2QG 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguan
HETNAM   2 2QG idine
FORMUL      2QG    C19 H22 Cl1 N5 O1

RESIDUE   2QH     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H7   H8   H9
CONECT      C10    4 C4   C11  N18  C22
CONECT      C11    3 C10  N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    4 N12  C14  H10  H11
CONECT      C14    4 C13  C15  F20  F21
CONECT      C15    4 C14  N16  H12  H13
CONECT      N16    3 C11  C15  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C10  C17
CONECT      N19    3 C17  H14  H15
CONECT      F20    1 C14
CONECT      F21    1 C14
CONECT      C22    3 C10  C23  C27
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  F34
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H18
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  N32  H21
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H22
CONECT      F34    1 C25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N19
CONECT      H15    1 N19
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C33
END   
HET    2QH             56
HETNAM     2QH (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8
HETNAM   2 2QH -(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1
HETNAM   3 2QH ,5-a]pyrimidin-6-amine
FORMUL      2QH    C25 H22 F3 N5 O1

RESIDUE   2QI     61
CONECT      C7     4 C8   C6   C12  H1
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  H2   H3
CONECT      O1     1 C3
CONECT      C1     4 C4   C2   C    H4
CONECT      C5     4 C6   C4   H5   H6
CONECT      C6     4 C7   C5   H7   H8
CONECT      C4     4 C1   C5   C12  H9
CONECT      C3     3 O1   C2   O
CONECT      O3     2 C20  H10
CONECT      C2     4 C1   C3   H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      O      2 C3   H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C7   C4   C11  C13
CONECT      C13    4 C12  H21  H22  H23
CONECT      C14    3 C8   C15  H24
CONECT      C15    3 C14  C16  H25
CONECT      C16    3 C15  C17  C21
CONECT      C17    4 C16  C18  H26  H27
CONECT      C18    4 C17  C19  O2   H28
CONECT      C19    4 C18  C20  H29  H30
CONECT      C20    4 O3   C19  C21  H31
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  H32  H33
CONECT      O2     2 C18  H34
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 O3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 O
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 O2
END   
HET    2QI             61
HETSYN     2QI (3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-meth
HETSYN   2 2QI yl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(ox
HETSYN   3 2QI idanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexa
HETSYN   4 2QI hydro-1~{H}-inden-1-yl]butanoic acid
HETNAM     2QI calcitroic acid
FORMUL      2QI    C23 H34 O4

RESIDUE   2QJ     39
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C23  O27
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H4
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  S13
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C6   C10  CL1
CONECT      CL1    1 C11
CONECT      S13    4 C9   O14  O15  C16
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C16    3 S13  C17  C21
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  BR2
CONECT      C21    3 C16  C20  H11
CONECT      BR2    1 C20
CONECT      C23    4 C2   F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      O27    2 C2   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 O27
END   
HET    2QJ             39
HETNAM     2QJ (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3
HETNAM   2 2QJ ,3-trifluoro-2-hydroxy-2-methylpropanamide
FORMUL      2QJ    C16 H12 Br1 Cl1 F3 N1 O4 S1

RESIDUE   2QK     67
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  N04  C30  H6
CONECT      N04    3 C03  C05  H7
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  C08  C29
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  N11  C28
CONECT      N11    3 C10  N12  H10
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  C28
CONECT      C14    3 C13  C15  C27
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  O18  C26
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  C25  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C20  N22  H16  H17
CONECT      N22    3 C21  C23  C24
CONECT      C23    4 N22  H19  H20  H21
CONECT      C24    4 N22  C25  H22  H23
CONECT      C25    4 C19  C24  H24  H25
CONECT      C26    3 C17  C27  H26
CONECT      C27    3 C14  C26  H27
CONECT      C28    3 C10  C13  C29
CONECT      C29    3 C07  C28  H28
CONECT      C30    3 C03  C31  C35
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C33  C35  H32
CONECT      C35    3 C30  C34  CL
CONECT      CL     1 C35
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 N04
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 N11
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
END   
HET    2QK             67
HETNAM     2QK N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperi
HETNAM   2 2QK din-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
FORMUL      2QK    C29 H31 Cl1 N4 O2

RESIDUE   2QL     45
CONECT      C14    4 C13  C15  H14  H15
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  O11  C16  H11
CONECT      O11    2 C11 HO11
CONECT      C16    3 C11  C10  C15
CONECT      C10    3 C16  C17  H10
CONECT      C17    3 C10  C18  C9
CONECT      C18    3 C17  C21  C19
CONECT      C9     3 C17  C8   H9
CONECT      C8     3 C9   C20  H8
CONECT      C20    3 C8   C21  C7
CONECT      C21    3 C18  C20  C22
CONECT      C7     3 C20  C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C22  H5
CONECT      C22    3 C21  C5   C23
CONECT      C23    3 C22  C4   C24
CONECT      C4     3 C23  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C24  H1
CONECT      C24    3 C23  C1   C19
CONECT      C19    3 C18  C24  C15
CONECT      C15    3 C14  C16  C19
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    2QL             45
HETNAM     2QL (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr
HETNAM   2 2QL ]tetraphene-11,12,13-triol
FORMUL      2QL    C24 H18 O3

RESIDUE   2QM     57
CONECT      CAO    3 CAI  CBE  H1
CONECT      CAI    3 CAO  CBB  H2
CONECT      CBB    3 CAI  OAG  CAJ
CONECT      OAG    2 CBB  H3
CONECT      CAJ    3 CBB  CAP  H4
CONECT      CAP    3 CAJ  CBE  H5
CONECT      CBE    3 CAO  CAP  CBG
CONECT      CBG    4 CBE  CAY  NAW  H6
CONECT      CAY    3 CBG  OAF  OAB
CONECT      OAF    1 CAY
CONECT      OAB    2 CAY  H7
CONECT      NAW    3 CBG  CAZ  H8
CONECT      CAZ    3 NAW  OAC  N
CONECT      OAC    1 CAZ
CONECT      N      3 CAZ  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H11
CONECT      CB     4 CA   CAR  H12  H13
CONECT      CAR    4 CB   CAQ  H14  H15
CONECT      CAQ    4 CAR  CAS  H16  H17
CONECT      CAS    4 CAQ  NAU  H18  H19
CONECT      NAU    3 CAS  CBA  H20
CONECT      CBA    3 NAU  OAD  CBD
CONECT      OAD    1 CBA
CONECT      CBD    3 CBA  CAM  CAN
CONECT      CAM    3 CBD  CAK  H21
CONECT      CAK    3 CAM  CBC  H22
CONECT      CBC    3 CAK  IAH  CAL
CONECT      IAH    1 CBC
CONECT      CAL    3 CBC  CAN  H23
CONECT      CAN    3 CBD  CAL  H24
CONECT      H1     1 CAO
CONECT      H2     1 CAI
CONECT      H3     1 OAG
CONECT      H4     1 CAJ
CONECT      H5     1 CAP
CONECT      H6     1 CBG
CONECT      H7     1 OAB
CONECT      H8     1 NAW
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 O
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 NAU
CONECT      H21    1 CAM
CONECT      H22    1 CAK
CONECT      H23    1 CAL
CONECT      H24    1 CAN
END   
HET    2QM             57
HETNAM     2QM N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~
HETNAM   2 2QM 6~-(4-iodobenzoyl)-L-lysine
FORMUL      2QM    C22 H24 I1 N3 O7

RESIDUE   2QN     58
CONECT      CAN    3 CAL  CBE  H1
CONECT      CAL    3 CAN  CBC  H2
CONECT      CBC    3 CAL  IAG  CAM
CONECT      IAG    1 CBC
CONECT      CAM    3 CBC  CAO  H3
CONECT      CAO    3 CAM  CBE  H4
CONECT      CBE    3 CAN  CAO  CBB
CONECT      CBB    3 CBE  OAD  NAV
CONECT      OAD    1 CBB
CONECT      NAV    3 CBB  CAR  H5
CONECT      CAR    4 NAV  CAP  H6   H7
CONECT      CAP    4 CAR  CAQ  H8   H9
CONECT      CAQ    4 CAP  CB   H10  H11
CONECT      CB     4 CAQ  CA   H12  H13
CONECT      CA     4 CB   C    N    H14
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H15
CONECT      O      1 C
CONECT      N      3 CA   CBA  H16
CONECT      CBA    3 N    OAC  NAX
CONECT      OAC    1 CBA
CONECT      NAX    3 CBA  CBG  H17
CONECT      CBG    4 NAX  CAZ  CAT  H18
CONECT      CAZ    3 CBG  OAF  OAB
CONECT      OAF    1 CAZ
CONECT      OAB    2 CAZ  H19
CONECT      CAT    4 CBG  CBD  H20  H21
CONECT      CBD    3 CAT  CAJ  CAK
CONECT      CAJ    3 CBD  CAH  H22
CONECT      CAH    3 CAJ  NAU  H23
CONECT      NAU    2 CAH  CAI
CONECT      CAI    3 NAU  CAK  H24
CONECT      CAK    3 CBD  CAI  H25
CONECT      H1     1 CAN
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAO
CONECT      H5     1 NAV
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CA
CONECT      H15    1 OXT
CONECT      H16    1 N
CONECT      H17    1 NAX
CONECT      H18    1 CBG
CONECT      H19    1 OAB
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAJ
CONECT      H23    1 CAH
CONECT      H24    1 CAI
CONECT      H25    1 CAK
END   
HET    2QN             58
HETNAM     2QN N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-
HETNAM   2 2QN N~6~-(4-iodobenzoyl)-L-lysine
FORMUL      2QN    C22 H25 I1 N4 O6

RESIDUE   2QO     37
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    3 C03  C05  C21
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  C21
CONECT      C09    3 C08  C10  C19
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H14
CONECT      C17    3 C11  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C09  C18  O20
CONECT      O20    2 C19  H17
CONECT      C21    3 C04  C08  H18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H12    1 C13
CONECT      H14    1 O16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 O20
CONECT      H18    1 C21
END   
HET    2QO             37
HETSYN     2QO (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic 
HETSYN   2 2QO acid
HETNAM     2QO (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop
HETNAM   2 2QO -2-enoic acid
FORMUL      2QO    C18 H16 O3

RESIDUE   2QP     56
CONECT      CAM    3 CAK  CBC  H1
CONECT      CAK    3 CAM  CBB  H2
CONECT      CBB    3 CAK  IAG  CAL
CONECT      IAG    1 CBB
CONECT      CAL    3 CBB  CAN  H3
CONECT      CAN    3 CAL  CBC  H4
CONECT      CBC    3 CAM  CAN  CBA
CONECT      CBA    3 CBC  OAD  NAT
CONECT      OAD    1 CBA
CONECT      NAT    3 CBA  CAQ  H5
CONECT      CAQ    4 NAT  CAO  H6   H7
CONECT      CAO    4 CAQ  CAP  H8   H9
CONECT      CAP    4 CAO  CB   H10  H11
CONECT      CB     4 CAP  CA   H12  H13
CONECT      CA     4 CB   C    N    H14
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H15
CONECT      O      1 C
CONECT      N      3 CA   CAZ  H16
CONECT      CAZ    3 N    OAC  NAV
CONECT      OAC    1 CAZ
CONECT      NAV    3 CAZ  CBF  H17
CONECT      CBF    4 NAV  CAY  CAS  H18
CONECT      CAY    3 CBF  OAF  OAB
CONECT      OAF    1 CAY
CONECT      OAB    2 CAY  H19
CONECT      CAS    4 CBF  CBD  H20  H21
CONECT      CBD    3 CAS  CAJ  OAW
CONECT      CAJ    3 CBD  CAH  H22
CONECT      CAH    3 CAJ  CAI  H23
CONECT      CAI    3 CAH  OAW  H24
CONECT      OAW    2 CBD  CAI
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAN
CONECT      H5     1 NAT
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CA
CONECT      H15    1 OXT
CONECT      H16    1 N
CONECT      H17    1 NAV
CONECT      H18    1 CBF
CONECT      H19    1 OAB
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CAJ
CONECT      H23    1 CAH
CONECT      H24    1 CAI
END   
HET    2QP             56
HETNAM     2QP N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~
HETNAM   2 2QP 6~-(4-iodobenzoyl)-L-lysine
FORMUL      2QP    C21 H24 I1 N3 O7

RESIDUE   2QQ     51
CONECT      CAL    3 CAJ  CBA  H1
CONECT      CAJ    3 CAL  CAZ  H2
CONECT      CAZ    3 CAJ  IAH  CAK
CONECT      IAH    1 CAZ
CONECT      CAK    3 CAZ  CAM  H3
CONECT      CAM    3 CAK  CBA  H4
CONECT      CBA    3 CAL  CAM  CAY
CONECT      CAY    3 CBA  OAE  NAS
CONECT      OAE    1 CAY
CONECT      NAS    3 CAY  CAP  H5
CONECT      CAP    4 NAS  CAN  H6   H7
CONECT      CAN    4 CAP  CAO  H8   H9
CONECT      CAO    4 CAN  CAR  H10  H11
CONECT      CAR    4 CAO  CBC  H12  H13
CONECT      CBC    4 CAR  CAW  NAU  H14
CONECT      CAW    3 CBC  OAG  OAC
CONECT      OAG    1 CAW
CONECT      OAC    2 CAW  H15
CONECT      NAU    3 CBC  CAX  H16
CONECT      CAX    3 NAU  OAD  N
CONECT      OAD    1 CAX
CONECT      N      3 CAX  CA   H17
CONECT      CA     4 N    C    CB   H18
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H19
CONECT      CB     4 CA   CAI  H20  H21
CONECT      CAI    2 CB   CAA
CONECT      CAA    2 CAI  H22
CONECT      H1     1 CAL
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 NAS
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CBC
CONECT      H15    1 OAC
CONECT      H16    1 NAU
CONECT      H17    1 N
CONECT      H18    1 CA
CONECT      H19    1 O
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CAA
END   
HET    2QQ             51
HETNAM     2QQ N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-i
HETNAM   2 2QQ odobenzoyl)-L-lysine
FORMUL      2QQ    C19 H22 I1 N3 O6

RESIDUE   2QR     82
CONECT      O01    2 C02 H011
CONECT      C02    4 O01  C03  C41 H021
CONECT      C03    4 C02  O04  C05 H031
CONECT      O04    2 C03 H041
CONECT      C05    4 C03  C06  O40 H051
CONECT      C06    4 C05  O07 H061 H062
CONECT      O07    2 C06  P08
CONECT      P08    4 O07  O09  O10  O39
CONECT      O09    2 P08  H1
CONECT      O10    2 P08  P11
CONECT      P11    4 O10  O12  O13  O38
CONECT      O12    1 P11
CONECT      O13    2 P11  C14
CONECT      C14    4 O13  C15  O17 H141
CONECT      C15    4 C14  O16  C20 H151
CONECT      O16    2 C15 H161
CONECT      O17    2 C14  C18
CONECT      C18    4 O17  C19 H182 H181
CONECT      C19    4 C18  C20  N22 H191
CONECT      C20    4 C15  C19  O21 H201
CONECT      O21    2 C20 H211
CONECT      N22    3 C19  C23  H2
CONECT      C23    4 N22  C24 H231  H4
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C24  O26  C27
CONECT      O26    2 C25 H261
CONECT      C27    3 C25  C28  N29
CONECT      C28    4 C27 H282 H281 H283
CONECT      N29    2 C27  C30
CONECT      C30    3 N29  C31 H301
CONECT      C31    3 C24  C30  C32
CONECT      C32    4 C31  O33 H322 H321
CONECT      O33    2 C32  P34
CONECT      P34    4 O33  O35  O36  O37
CONECT      O35    2 P34  H5
CONECT      O36    2 P34  H6
CONECT      O37    1 P34
CONECT      O38    2 P11  H7
CONECT      O39    1 P08
CONECT      O40    2 C05  C41
CONECT      C41    4 C02  O40  N42 H411
CONECT      N42    3 C41  C43  C45
CONECT      C43    3 N42  C44 H431
CONECT      C44    3 C43  C47 H441
CONECT      C45    3 N42  N46  O49
CONECT      N46    3 C45  C47 H461
CONECT      C47    3 C44  N46  O48
CONECT      O48    1 C47
CONECT      O49    1 C45
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 O04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
xxCONECT      H1     1 O09
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 O16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 O21
CONECT      H2     1 N22
CONECT     H231    1 C23
CONECT      H4     1 C23
CONECT     H261    1 O26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H322    1 C32
CONECT     H321    1 C32
xxCONECT      H5     1 O35
xxCONECT      H6     1 O36
xxCONECT      H7     1 O38
CONECT     H411    1 C41
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H461    1 N46
END   
HET    2QR             82
HETSYN     2QR PLP-UDP-Ara4N
HETNAM     2QR (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[
HETNAM   2 2QR (phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahyd
HETNAM   3 2QR ro-2H-pyr an-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihyd
HETNAM   4 2QR ropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl
HETNAM   5 2QR ]methyl dihydrogen diphosphate
FORMUL      2QR    C22 H33 N4 O20 P3

RESIDUE   2QS     54
CONECT      CAP    4 OAU  CBB  H1   H2
CONECT      OAU    2 CAP  CBB
CONECT      CBB    4 CAP  OAU  CAQ  H3
CONECT      CAQ    4 CBB  CBD  H4   H5
CONECT      CBD    4 CAQ  CAW  NAT  H6
CONECT      CAW    3 CBD  OAF  OAB
CONECT      OAF    2 CAW  H7
CONECT      OAB    1 CAW
CONECT      NAT    3 CBD  CAX  H8
CONECT      CAX    3 NAT  OAC  N
CONECT      OAC    1 CAX
CONECT      N      3 CAX  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H11
CONECT      O      1 C
CONECT      CB     4 CA   CAM  H12  H13
CONECT      CAM    4 CB   CAL  H14  H15
CONECT      CAL    4 CAM  CAN  H16  H17
CONECT      CAN    4 CAL  NAR  H18  H19
CONECT      NAR    3 CAN  CAY  H20
CONECT      CAY    3 NAR  OAD  CBA
CONECT      OAD    1 CAY
CONECT      CBA    3 CAY  CAJ  CAK
CONECT      CAJ    3 CBA  CAH  H21
CONECT      CAH    3 CAJ  CAZ  H22
CONECT      CAZ    3 CAH  IAG  CAI
CONECT      IAG    1 CAZ
CONECT      CAI    3 CAZ  CAK  H23
CONECT      CAK    3 CBA  CAI  H24
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CBB
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CBD
CONECT      H7     1 OAF
CONECT      H8     1 NAT
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 OXT
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 NAR
CONECT      H21    1 CAJ
CONECT      H22    1 CAH
CONECT      H23    1 CAI
CONECT      H24    1 CAK
END   
HET    2QS             54
HETNAM     2QS (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carb
HETNAM   2 2QS amoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non
HETNAM   3 2QS -preferred name)
FORMUL      2QS    C19 H24 I1 N3 O7

RESIDUE   2QT     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N26
CONECT      C4     3 C3   C5   C23
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  F13
CONECT      C12    3 C7   C11  H6
CONECT      N14    3 C9   C15  H7
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  N18  H8   H9
CONECT      N18    3 C17  C19  C22
CONECT      C19    4 N18  C20  H11  H12
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 N18  C21  H17  H18
CONECT      C23    3 C4   N24  N27
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  H19
CONECT      N26    2 C3   C25
CONECT      N27    3 C23  H20  H21
CONECT      F13    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 N14
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C25
CONECT      H20    1 N27
CONECT      H21    1 N27
END   
HET    2QT             47
HETNAM     2QT N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrol
HETNAM   2 2QT idin-1-yl)acetamide
FORMUL      2QT    C20 H20 F1 N5 O1

RESIDUE   2QU     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N11
CONECT      N11    3 C10  H4   H5
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  N15  H7
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  F18
CONECT      C17    3 C12  C16  H8
CONECT      F18    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C17
END   
HET    2QU             26
HETNAM     2QU 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
FORMUL      2QU    C12 H8 F1 N5

RESIDUE   2QV     28
CONECT      CL7    1 C5
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 CL7  C4   C6
CONECT      C6     3 C1   C5   H4
CONECT      C8     3 C3   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H7
CONECT      C14    3 C12  N15  N18
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  H8
CONECT      N17    2 C11  C16
CONECT      N18    3 C14  H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 N18
CONECT      H10    1 N18
END   
HET    2QV             28
HETNAM     2QV 6-(3-chlorophenyl)quinazolin-4-amine
FORMUL      2QV    C14 H10 Cl1 N3

RESIDUE   2QW     57
CONECT      O1     1 C12
CONECT      C7     4 C6   C8   H1   H2
CONECT      C6     4 C7   C5   C11  H3
CONECT      C1     4 C2   C    H4   H5
CONECT      N1     3 C5   C4   H6
CONECT      C5     4 C6   N1   C12  H7
CONECT      C4     3 N1   O    C
CONECT      C3     4 SE   H8   H9   H10
CONECT      C2     4 C1   SE   H11  H12
CONECT      C12    3 O1   C5   N2
CONECT      N2     3 C12  C13  H13
CONECT      C13    3 N2   C19  C14
CONECT      C19    3 C13  C18  H14
CONECT      C18    3 C19  C16  H15
CONECT      C16    3 C18  C17  C15
CONECT      C17    4 C16  H16  H17  H18
CONECT      C15    3 C16  C14  H19
CONECT      C14    3 C13  C15  H20
CONECT      C11    4 C6   C10  H21  H22
CONECT      C10    4 C11  C9   H23  H24
CONECT      C9     4 C10  C8   H25  H26
CONECT      C8     4 C7   C9   H27  H28
CONECT      O      1 C4
CONECT      C      4 C1   C4   N    H29
CONECT      N      3 C    H30  H31
CONECT      SE     2 C3   C2
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 N1
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 N2
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C10
CONECT      H24    1 C10
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 C
CONECT      H30    1 N
CONECT      H31    1 N
END   
HET    2QW             57
HETNAM     2QW (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)am
HETNAM   2 2QW ino]-2-oxoethyl}-4-(methylselanyl)butanamide
FORMUL      2QW    C20 H31 N3 O2 Se1

RESIDUE   2QX    108
CONECT      O1     1 C36
CONECT      C7     3 C6   C9   C8
CONECT      O2     1 C42
CONECT      C6     3 C7   N    H1
CONECT      C1     3 C2   C    H2
CONECT      N1     3 C25  C28  H3
CONECT      C5     3 C4   N    C
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C42    3 O2   O3   N4
CONECT      O3     2 C42  C43
CONECT      C43    4 O3   H6   H7   H8
CONECT      N4     3 C42  C41  H9
CONECT      C41    4 N4   C10  H10  H11
CONECT      C10    4 C41  C9   C11  H12
CONECT      C9     4 C7   C10  H13  H14
CONECT      C8     3 C7   C4   H15
CONECT      N      2 C6   C5
CONECT      C      3 C1   C5   H16
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H17
CONECT      C15    3 C16  C14  C17
CONECT      C14    3 C15  C13  H18
CONECT      C13    3 C14  C12  H19
CONECT      C12    3 C11  C13  F
CONECT      F      1 C12
CONECT      C17    4 C15  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C20  H24  H25
CONECT      C20    4 C19  C21  H26  H27
CONECT      C21    4 C20  C22  H28  H29
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H30
CONECT      C26    3 C27  C25  H31
CONECT      C25    3 N1   C26  C24
CONECT      C24    3 C25  C23  H32
CONECT      C23    3 C22  C24  H33
CONECT      C28    3 N1   O    C29
CONECT      O      1 C28
CONECT      C29    4 C28  C30  N2   H34
CONECT      C30    4 C29  C35  C31  H35
CONECT      C35    4 C30  C34  H36  H37
CONECT      C34    4 C35  C33  H38  H39
CONECT      C33    4 C34  C32  H40  H41
CONECT      C32    4 C33  C31  H42  H43
CONECT      C31    4 C30  C32  H44  H45
CONECT      N2     3 C29  C40  C36
CONECT      C40    4 N2   C39  H46  H47
CONECT      C39    4 C40  C38  H48  H49
CONECT      C38    4 C39  C37  H50  H51
CONECT      C37    4 C38  N3   C36  H52
CONECT      N3     3 C37  H53  H54
CONECT      C36    3 O1   N2   C37
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C43
CONECT      H7     1 C43
CONECT      H8     1 C43
CONECT      H9     1 N4
CONECT      H10    1 C41
CONECT      H11    1 C41
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C8
CONECT      H16    1 C
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C27
CONECT      H31    1 C26
CONECT      H32    1 C24
CONECT      H33    1 C23
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C33
CONECT      H41    1 C33
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H48    1 C39
CONECT      H49    1 C39
CONECT      H50    1 C38
CONECT      H51    1 C38
CONECT      H52    1 C37
CONECT      H53    1 N3
CONECT      H54    1 N3
END   
HET    2QX            108
HETNAM     2QX methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopip
HETNAM   2 2QX eridin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-
HETNAM   3 2QX fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
FORMUL      2QX    C44 H54 F1 N5 O4

RESIDUE   2QY     25
CONECT      OH     2 CZ   H3
CONECT      N      3 CN   CA   H1
CONECT      CN     4 N    H82  H83  H84
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   CG   H85
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H86
CONECT      CD1    3 CG   CE1  H87
CONECT      CE2    3 CD2  CZ   H88
CONECT      CE1    3 CD1  CZ   H89
CONECT      CZ     3 OH   CE2  CE1
CONECT      H82    1 CN
CONECT      H83    1 CN
CONECT      H84    1 CN
CONECT      H85    1 CB
CONECT      H86    1 CD2
CONECT      H87    1 CD1
CONECT      H88    1 CE2
CONECT      H89    1 CE1
CONECT      H1     1 N
CONECT      H3     1 OH
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    2QY             25
HETNAM     2QY (2Z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic ac
HETNAM   2 2QY id
FORMUL      2QY    C10 H11 N1 O3

RESIDUE   2QZ     23
CONECT      N      3 CN1  CN2  CA
CONECT      CN1    4 N    H2   H3   H4
CONECT      CN2    4 N    H5   H6   H7
CONECT      CA     4 N    C    CB   H8
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  H9
CONECT      OG1    2 CB   H13
CONECT      CG2    4 CB   H10  H11  H12
CONECT      H2     1 CN1
CONECT      H3     1 CN1
CONECT      H4     1 CN1
CONECT      H5     1 CN2
CONECT      H6     1 CN2
CONECT      H7     1 CN2
CONECT      H8     1 CA
CONECT      H9     1 CB
CONECT      H10    1 CG2
CONECT      H11    1 CG2
CONECT      H12    1 CG2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H13    1 OG1
END   
HET    2QZ             23
HETNAM     2QZ N,N-dimethyl-L-threonine
FORMUL      2QZ    C6 H13 N1 O3

RESIDUE   2R1     20
CONECT      N      3 CA   H47  H2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    4 CB   CD   OD1  H48
CONECT      CD     4 CG1  OD1  H49  H50
CONECT      OD1    2 CG1  CD
CONECT      CG2    4 CB   OD2  H51  H52
CONECT      OD2    2 CG2  H53
CONECT      H47    1 N
CONECT      H48    1 CG1
CONECT      H49    1 CD
CONECT      H50    1 CD
CONECT      H51    1 CG2
CONECT      H52    1 CG2
CONECT      H53    1 OD2
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    2R1             20
HETNAM     2R1 (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic 
HETNAM   2 2R1 acid
FORMUL      2R1    C6 H9 N1 O4

RESIDUE   2R2     48
CONECT      FAF    1 CAD
CONECT      CAD    4 FAF  FAG  FAE  CAC
CONECT      FAG    1 CAD
CONECT      FAE    1 CAD
CONECT      CAC    3 CAD  CAH  CAB
CONECT      CAH    3 CAC  CAI  H1
CONECT      CAB    3 CAC  CAA  CAZ
CONECT      CAA    4 CAB  H2   H3   H4
CONECT      CAZ    3 CAB  NBA  CAY
CONECT      NBA    3 CAZ  OBB  OBC
CONECT      OBB    1 NBA
CONECT      OBC    1 NBA
CONECT      CAY    3 CAZ  CAI  SAX
CONECT      CAI    3 CAH  CAY  NAJ
CONECT      NAJ    2 CAI  CAK
CONECT      SAX    2 CAY  CAK
CONECT      CAK    3 NAJ  SAX  CAL
CONECT      CAL    3 CAK  OAW  NAM
CONECT      OAW    1 CAL
CONECT      NAM    3 CAL  CAV  CAN
CONECT      CAV    4 NAM  CAU  H5   H6
CONECT      CAU    4 CAV  NAP  H7   H8
CONECT      NAP    3 CAU  CAO  CAQ
CONECT      CAO    4 NAP  CAN  H10  H11
CONECT      CAN    4 NAM  CAO  H12  H13
CONECT      CAQ    4 NAP  CAR  H14  H15
CONECT      CAR    4 CAQ  OAS  H16  H17
CONECT      OAS    2 CAR  CAT
CONECT      CAT    4 OAS  H18  H19  H20
CONECT      H1     1 CAH
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAV
CONECT      H6     1 CAV
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAT
END   
HET    2R2             48
HETNAM     2R2 [4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(
HETNAM   2 2R2 trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
FORMUL      2R2    C17 H19 F3 N4 O4 S1

RESIDUE   2R3     28
CONECT      N      3 CA   H61  H2
CONECT      CA     4 N    C    CB   H62
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OB   CG   H63
CONECT      OB     2 CB   H64
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H65
CONECT      CD1    3 CG   CE1  H66
CONECT      CE2    3 CD2  CZ   H1
CONECT      CE1    3 CD1  CZ   H67
CONECT      CZ     3 CE2  CE1  OH
CONECT      OH     2 CZ   CO
CONECT      CO     4 OH   H68  H69  H70
CONECT      H61    1 N
CONECT      H62    1 CA
CONECT      H63    1 CB
CONECT      H64    1 OB
CONECT      H65    1 CD2
CONECT      H66    1 CD1
CONECT      H67    1 CE1
CONECT      H68    1 CO
CONECT      H69    1 CO
CONECT      H70    1 CO
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
CONECT      H1     1 CE2
END   
HET    2R3             28
HETNAM     2R3 (betaR)-beta-hydroxy-O-methyl-L-tyrosine
FORMUL      2R3    C10 H13 N1 O4

RESIDUE   2R4     49
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C30
CONECT      C03    3 C02  C04  C21
CONECT      C04    3 C03  C05  O22
CONECT      C05    3 C04  C06  C19
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11  C14
CONECT      C11    3 C06  C10  S12
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  C14  C18
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      C19    3 C05  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C03  C20 H211
CONECT      O22    2 C04  C23
CONECT      C23    3 O22  N24  C30
CONECT      N24    3 C23  C25  C29
CONECT      C25    4 N24  C26 H252 H251
CONECT      C26    4 C25  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H282 H281
CONECT      C29    4 N24  C28 H291 H292
CONECT      C30    3 C02  C23 H301
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
END   
HET    2R4             49
HETSYN     2R4 NU7441
HETNAM     2R4 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chr
HETNAM   2 2R4 omen-4-one
FORMUL      2R4    C25 H19 N1 O3 S1

RESIDUE   2R5     69
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C37
CONECT      C03    3 C02  N04  N19
CONECT      N04    3 C03  C05  H4
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  S11
CONECT      C10    3 C05  C09  H8
CONECT      S11    4 C09  O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      N14    3 S11  C15  H9
CONECT      C15    4 N14  C16  C17  C18
CONECT      C16    4 C15  H10  H11  H12
CONECT      C17    4 C15  H13  H14  H15
CONECT      C18    4 C15  H16  H17  H18
CONECT      N19    2 C03  C20
CONECT      C20    3 N19  N21  N36
CONECT      N21    3 C20  C22  H19
CONECT      C22    3 N21  C23  C35
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  O26  C34
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H22  H23
CONECT      C28    4 C27  N29  H24  H25
CONECT      N29    3 C28  C30  C33
CONECT      C30    3 N29  C31  H26
CONECT      C31    3 C30  C32  H27
CONECT      C32    3 C31  C33  H28
CONECT      C33    3 N29  C32  H29
CONECT      C34    3 C25  C35  H30
CONECT      C35    3 C22  C34  H31
CONECT      N36    2 C20  C37
CONECT      C37    3 C02  N36  H32
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C10
CONECT      H9     1 N14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N21
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C37
END   
HET    2R5             69
HETSYN     2R5 TG101348
HETNAM     2R5 N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)etho
HETNAM   2 2R5 xy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
FORMUL      2R5    C27 H32 N6 O3 S1

RESIDUE   2R6     58
CONECT      O1     1 C21
CONECT      C21    3 O1   N1   C14
CONECT      N1     3 C21  C22  H1
CONECT      C22    4 N1   C23  H2   H3
CONECT      C23    4 C22  C13  H4   H5
CONECT      C13    3 C23  C12  C14
CONECT      C12    3 C13  C11  H6
CONECT      C14    3 C21  C13  C15
CONECT      C15    3 C14  C17  C16
CONECT      C17    4 C15  C18  H7   H8
CONECT      C18    4 C17  C20  C19  H9
CONECT      C20    4 C18  H10  H11  H12
CONECT      C19    4 C18  H13  H14  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  N
CONECT      N      3 C11  C2   C3
CONECT      C2     3 N    C1   H17
CONECT      C3     3 N    C8   C4
CONECT      C8     4 C3   C7   H18  H19
CONECT      C7     4 C8   C10  C9   C6
CONECT      C10    4 C7   H20  H21  H22
CONECT      C9     4 C7   H23  H24  H25
CONECT      C6     4 C7   C5   H26  H27
CONECT      C5     3 C6   O    C4
CONECT      O      1 C5
CONECT      C4     3 C3   C5   C1
CONECT      C1     3 C2   C4   C
CONECT      C      4 C1   H28  H29  H30
CONECT      H1     1 N1
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C12
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C2
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    2R6             58
HETNAM     2R6 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tet
HETNAM   2 2R6 rahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
FORMUL      2R6    C24 H30 N2 O2

RESIDUE   2R7     50
CONECT      CAP    4 CAQ  CBB  H1   H2
CONECT      CAQ    4 CAP  CBB  H3   H4
CONECT      CBB    4 CAP  CAQ  CAV  NAT
CONECT      CAV    3 CBB  OAF  OAB
CONECT      OAF    1 CAV
CONECT      OAB    2 CAV  H5
CONECT      NAT    3 CBB  CAW  H6
CONECT      CAW    3 NAT  OAC  N
CONECT      OAC    1 CAW
CONECT      N      3 CAW  CA   H7
CONECT      CA     4 N    C    CB   H8
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H9
CONECT      O      1 C
CONECT      CB     4 CA   CAM  H10  H11
CONECT      CAM    4 CB   CAL  H12  H13
CONECT      CAL    4 CAM  CAN  H14  H15
CONECT      CAN    4 CAL  NAR  H16  H17
CONECT      NAR    3 CAN  CAX  H18
CONECT      CAX    3 NAR  OAD  CAZ
CONECT      OAD    1 CAX
CONECT      CAZ    3 CAX  CAJ  CAK
CONECT      CAJ    3 CAZ  CAH  H19
CONECT      CAH    3 CAJ  CAY  H20
CONECT      CAY    3 CAH  IAG  CAI
CONECT      IAG    1 CAY
CONECT      CAI    3 CAY  CAK  H21
CONECT      CAK    3 CAZ  CAI  H22
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 OAB
CONECT      H6     1 NAT
CONECT      H7     1 N
CONECT      H8     1 CA
CONECT      H9     1 OXT
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 NAR
CONECT      H19    1 CAJ
CONECT      H20    1 CAH
CONECT      H21    1 CAI
CONECT      H22    1 CAK
END   
HET    2R7             50
HETNAM     2R7 N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenz
HETNAM   2 2R7 oyl)-L-lysine
FORMUL      2R7    C18 H22 I1 N3 O6

RESIDUE   2R8     97
CONECT      C1     4 C2   C7   N5   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   O6   H4
CONECT      C7     3 C1   O8   N9
CONECT      C10    3 C15  O6   N11
CONECT      C12    3 C13  N11  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  C30
CONECT      C15    3 C10  C14  C33
CONECT      C16    4 C19  N9   C17  C18
CONECT      C19    3 C16  N23  O22
CONECT      C20    3 C21  C17  H7
CONECT      C21    3 C20  H8   H9
CONECT      N23    3 C19  S24  H10
CONECT      C27    4 S24  C28  C29  H11
CONECT      C30    3 C14  C31  H12
CONECT      C31    3 C30  C32  O49
CONECT      C32    3 C31  C33  H13
CONECT      C33    3 C15  C32  H14
CONECT      C34    3 N5   O35  C36
CONECT      C4     4 C3   N5   H15  H16
CONECT      N5     3 C1   C34  C4
CONECT      O6     2 C3   C10
CONECT      O8     1 C7
CONECT      N9     3 C7   C16  H17
CONECT      N11    2 C10  C12
CONECT      C17    4 C16  C20  C18  H18
CONECT      C18    4 C16  C17  H19  H20
CONECT      O22    1 C19
CONECT      S24    4 N23  C27  O25  O26
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C28    4 C27  C29  H21  H22
CONECT      C29    4 C27  C28  H23  H24
CONECT      O35    1 C34
CONECT      C36    4 C34  C37  N41  H25
CONECT      C37    4 C36  C38  C39  C40
CONECT      C38    4 C37  H26  H27  H28
CONECT      C39    4 C37  H29  H30  H31
CONECT      C40    4 C37  H32  H33  H34
CONECT      N41    3 C36  C42  H35
CONECT      C42    3 N41  O43  O44
CONECT      O43    1 C42
CONECT      O44    2 C42  C45
CONECT      C45    4 O44  C46  C47  C48
CONECT      C46    4 C45  H36  H37  H38
CONECT      C47    4 C45  H39  H40  H41
CONECT      C48    4 C45  H42  H43  H44
CONECT      O49    2 C31  C50
CONECT      C50    4 O49  H45  H46  H47
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 N23
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 N9
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C36
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 N41
CONECT      H36    1 C46
CONECT      H37    1 C46
CONECT      H38    1 C46
CONECT      H39    1 C47
CONECT      H40    1 C47
CONECT      H41    1 C47
CONECT      H42    1 C48
CONECT      H43    1 C48
CONECT      H44    1 C48
CONECT      H45    1 C50
CONECT      H46    1 C50
CONECT      H47    1 C50
END   
HET    2R8             97
HETNAM     2R8 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S
HETNAM   2 2R8 )-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcycloprop
HETNAM   3 2R8 yl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide
FORMUL      2R8    C35 H47 N5 O9 S1

RESIDUE   2R9     97
CONECT      C1     4 C2   C7   N5   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   O6   H4
CONECT      C7     3 C1   O8   N9
CONECT      C10    3 C15  O6   N11
CONECT      C12    3 C13  N11  H5
CONECT      C13    3 C12  C14  O49
CONECT      C14    3 C13  C15  C30
CONECT      C15    3 C10  C14  C33
CONECT      C16    4 C19  N9   C17  C18
CONECT      C19    3 C16  N23  O22
CONECT      C20    3 C21  C17  H6
CONECT      C21    3 C20  H7   H8
CONECT      N23    3 C19  S24  H9
CONECT      C27    4 S24  C28  C29  H10
CONECT      C30    3 C14  C31  H11
CONECT      C31    3 C30  C32  H12
CONECT      C32    3 C31  C33  CL1
CONECT      C33    3 C15  C32  H13
CONECT      C34    3 N5   O35  C36
CONECT      C4     4 C3   N5   H14  H15
CONECT      N5     3 C1   C34  C4
CONECT      O6     2 C3   C10
CONECT      O8     1 C7
CONECT      N9     3 C7   C16  H16
CONECT      N11    2 C10  C12
CONECT      C17    4 C16  C20  C18  H17
CONECT      C18    4 C16  C17  H18  H19
CONECT      O22    1 C19
CONECT      S24    4 N23  C27  O25  O26
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C28    4 C27  C29  H20  H21
CONECT      C29    4 C27  C28  H22  H23
CONECT      O35    1 C34
CONECT      C36    4 C34  C37  N41  H24
CONECT      C37    4 C36  C38  C39  C40
CONECT      C38    4 C37  H25  H26  H27
CONECT      C39    4 C37  H28  H29  H30
CONECT      C40    4 C37  H31  H32  H33
CONECT      N41    3 C36  C42  H34
CONECT      C42    3 N41  O43  O44
CONECT      O43    1 C42
CONECT      O44    2 C42  C45
CONECT      C45    4 O44  C46  C47  C48
CONECT      C46    4 C45  H35  H36  H37
CONECT      C47    4 C45  H38  H39  H40
CONECT      C48    4 C45  H41  H42  H43
CONECT      O49    2 C13  C50
CONECT      C50    4 O49  H44  H45  H46
CONECT      CL1    1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 N23
CONECT      H10    1 C27
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C33
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 N9
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 N41
CONECT      H35    1 C46
CONECT      H36    1 C46
CONECT      H37    1 C46
CONECT      H38    1 C47
CONECT      H39    1 C47
CONECT      H40    1 C47
CONECT      H41    1 C48
CONECT      H42    1 C48
CONECT      H43    1 C48
CONECT      H44    1 C50
CONECT      H45    1 C50
CONECT      H46    1 C50
END   
HET    2R9             97
HETSYN     2R9 Asunaprevir
HETNAM     2R9 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chl
HETNAM   2 2R9 oro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclo
HETNAM   3 2R9 propylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-proli
HETNAM   4 2R9 namide
FORMUL      2R9    C35 H46 Cl1 N5 O9 S1

RESIDUE   2RA     15
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   HG1  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HXT    1 OXT
END   
HET    2RA             15
HETSYN     2RA diaminopropanoic acid
HETNAM     2RA 3-amino-D-alanine
FORMUL      2RA    C3 H8 N2 O2

RESIDUE   2RB     35
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      OAO    2 CAA  CAR
CONECT      CAR    3 OAO  CAI  CAH
CONECT      CAI    3 CAR  CAK  HAI
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAH    3 CAR  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAK  CAJ  CAP
CONECT      CAP    3 CAV  OAB  NAN
CONECT      OAB    1 CAP
CONECT      NAN    3 CAP  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAS  HAG
CONECT      CAS    3 CAG  CAL  CAU
CONECT      CAL    3 CAS  CAQ  HAL
CONECT      CAQ    3 CAL BRAE  CAT
CONECT     BRAE    1 CAQ
CONECT      CAT    3 CAQ  OAC  CAW
CONECT      OAC    2 CAT HOAC
CONECT      CAW    3 CAT BRAF  CAU
CONECT     BRAF    1 CAW
CONECT      CAU    3 CAS  CAW  OAD
CONECT      OAD    2 CAU HOAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
END   
HET    2RB             35
HETNAM     2RB N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-
HETNAM   2 2RB 4-methoxybenzohydrazide
FORMUL      2RB    C15 H12 Br2 N2 O4

RESIDUE   2RC     66
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C07
CONECT      C03    3 C02  N04 H031
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  N28
CONECT      N06    2 C05  C07
CONECT      C07    3 C02  N06  N08
CONECT      N08    3 C07  C09 H081
CONECT      C09    3 N08  N10  C19
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  N12  C17
CONECT      N12    3 C11  C13  C22
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  O16  C20  C21
CONECT      O16    2 C15  C17
CONECT      C17    3 C11  O16  C18
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C09  C18 H191
CONECT      C20    4 C15 H203 H202 H201
CONECT      C21    4 C15 H212 H213 H211
CONECT      C22    4 N12  O23 H222 H221
CONECT      O23    2 C22  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24  H1
CONECT      O26    1 P24
CONECT      O27    2 P24  H2
CONECT      N28    3 C05  C29 H281
CONECT      C29    3 N28  C30  C40
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  O32  C34
CONECT      O32    2 C31  C33
CONECT      C33    4 O32 H333 H331 H332
CONECT      C34    3 C31  O35  C37
CONECT      O35    2 C34  C36
CONECT      C36    4 O35 H363 H362 H361
CONECT      C37    3 C34  O38  C40
CONECT      O38    2 C37  C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      C40    3 C29  C37 H401
CONECT     H031    1 C03
CONECT     H081    1 N08
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
xxCONECT      H1     1 O25
xxCONECT      H2     1 O27
CONECT     H281    1 N28
CONECT     H301    1 C30
CONECT     H333    1 C33
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
END   
HET    2RC             66
HETSYN     2RC Fostamatinib
HETNAM     2RC [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidi
HETNAM   2 2RC n-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[
HETNAM   3 2RC 3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
FORMUL      2RC    C23 H26 F1 N6 O9 P1

RESIDUE   2RD     48
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  SAR HAN1 HAN2
CONECT      SAR    2 CAN  CAU
CONECT      CAU    3 SAR  NAQ  CAT
CONECT      NAQ    3 CAU  NAO HNAQ
CONECT      NAO    2 NAQ  NAP
CONECT      NAP    2 NAO  CAT
CONECT      CAT    3 CAU  NAP  CAS
CONECT      CAS    3 CAT  OAC  OAB
CONECT      OAC    1 CAS
CONECT      OAB    2 CAS HOAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HNAQ    1 NAQ
CONECT     HOAB    1 OAB
END   
HET    2RD             48
HETSYN     2RD 4-carboxy-5-dodecylsulfanyl-1,2,3-triazole
HETNAM     2RD 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid
FORMUL      2RD    C15 H27 N3 O2 S1

RESIDUE   2RE     39
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C25
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  C24
CONECT      C06    3 C05  C07  N23
CONECT      C07    3 C06  C08  N14
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C09  N11  H4
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H5
CONECT      C13    3 C08  C12  H6
CONECT      N14    3 C07  C15  H7
CONECT      C15    3 N14  C16  N23
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  O20  C21
CONECT      O20    2 C19  H10
CONECT      C21    3 C19  C22  H11
CONECT      C22    3 C16  C21  H12
CONECT      N23    2 C06  C15
CONECT      C24    3 C05  C25  H14
CONECT      C25    3 C02  C24  H15
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N14
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 O20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
END   
HET    2RE             39
HETNAM     2RE 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl
HETNAM   2 2RE ]phenol
FORMUL      2RE    C20 H14 F1 N3 O1

RESIDUE   2RF     33
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  CL1
CONECT      C06    3 C01  C05 H061
CONECT      CL1    1 C05
CONECT      C08    3 C03  C09  C13
CONECT      C09    3 C08  C10  N15
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 H121
CONECT      C13    3 C08  N12  O14
CONECT      O14    1 C13
CONECT      N15    3 C09  C16 H151
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  CL2
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20 H211
CONECT      O22    2 C19 H221
CONECT      CL2    1 C18
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H121    1 N12
CONECT     H151    1 N15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 O22
END   
HET    2RF             33
HETNAM     2RF 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-
HETNAM   2 2RF 1H-pyrrole-2,5-dione
FORMUL      2RF    C16 H10 Cl2 N2 O3

RESIDUE   2RG     60
CONECT      C      3 O    CA   NAX
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   SAK  HG
CONECT      CAA    3 CAB  OAC  HAA
CONECT      CAB    4 CAA  CAD  CAE  HAB
CONECT      OAC    1 CAA
CONECT      CAD    4 CAB  CAH  NAJ  HAD
CONECT      CAE    4 CAB  CAF  OAG  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAE HOAG
CONECT      CAH    4 CAD  CAI  CAS  HAH
CONECT      CAI    4 CAH  SAK  CAL  HAI
CONECT      NAJ    2 CAD  CAL
CONECT      SAK    2 CG   CAI
CONECT      CAL    3 CAI  NAJ  CAM
CONECT      CAM    3 CAL  OAT  OAU
CONECT      CAS    4 CAH  HAS HASA HASB
CONECT      OAT    2 CAM HOAT
CONECT      OAU    1 CAM
CONECT      NAX    3 C    CAY HNAX
CONECT      CAY    3 NAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAY  CBC  HBD
CONECT      CBE    3 CBA  OBF  OBG
CONECT      OBF    1 CBE
CONECT      OBG    2 CBE HOBG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT     HOAT    1 OAT
CONECT     HNAX    1 NAX
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT     HOBG    1 OBG
END   
HET    2RG             60
HETSYN     2RG ERTAPENEM, bound form POST-ISOMERIZED
HETNAM     2RG (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]py
HETNAM   2 2RG rrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypr
HETNAM   3 2RG opyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      2RG    C22 H27 N3 O7 S1

RESIDUE   2RH     21
CONECT      C1     4 C2   C3   O3   H1
CONECT      O1     1 C3
CONECT      C2     4 C1   C4   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     3 C1   O1   O2
CONECT      O3     2 C1   HO3
CONECT      C4     4 C2   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    2RH             21
HETSYN     2RH (R)-2-hydroxyisocaproate
HETNAM     2RH (2R)-2-hydroxy-4-methylpentanoic acid
FORMUL      2RH    C6 H12 O3

RESIDUE   2RI     64
CONECT      C10    4 C09  C11  N17  H1
CONECT      C13    3 C12  C14  H2
CONECT      C20    3 C28  C19  O21
CONECT      C22    3 C23  C27  O21
CONECT      C24    3 C23  C25  H3
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C20  C23  C29
CONECT      C02    3 C03  C38  F01
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  C37
CONECT      C06    4 C05  C07  N08  H7
CONECT      C07    4 C06  H8   H9   H10
CONECT      C09    3 C10  N08  O36
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H11
CONECT      C14    3 C13  N15  H12
CONECT      C16    3 C11  N15  H13
CONECT      C18    3 C19  C30  N17
CONECT      C19    3 C20  C18  H14
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C24  C26  H15
CONECT      C27    3 C22  C26  H16
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C18  C29  H18
CONECT      C31    3 C32  N17  O35
CONECT      C32    4 C31  C34  O33  H19
CONECT      C34    4 C32  H20  H21  H22
CONECT      C37    3 C05  C38  H23
CONECT      C38    3 C02  C37  H24
CONECT      F01    1 C02
CONECT      N08    3 C06  C09  H25
CONECT      N15    2 C14  C16
CONECT      N17    3 C10  C18  C31
CONECT      O21    2 C20  C22
CONECT      O33    2 C32  H26
CONECT      O35    1 C31
CONECT      O36    1 C09
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 N08
CONECT      H26    1 O33
END   
HET    2RI             64
HETNAM     2RI (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S}
HETNAM   2 2RI )-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyri
HETNAM   3 2RI din-3-yl-ethyl]-2-oxidanyl-propanamide
FORMUL      2RI    C30 H26 F1 N3 O4

RESIDUE   2RJ     59
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C33
CONECT      C04    3 C03  C05  O08
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06 H071
CONECT      O08    2 C04  C09
CONECT      C09    3 O08  N10  N14
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C09  C13
CONECT      C15    3 C13  C16  N19
CONECT      C16    3 C15  N17  C26
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19 H181
CONECT      N19    3 C15  C18  C20
CONECT      C20    4 N19  C21  C25 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  N23 H222 H221
CONECT      N23    3 C22  C24 H231
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C20  C24 H251 H252
CONECT      C26    3 C16  C27  C31
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30  F32
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C26  C30 H311
CONECT      F32    1 C29
CONECT      C33    4 C03 H333 H332 H331
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H331    1 C33
END   
HET    2RJ             59
HETNAM     2RJ 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperi
HETNAM   2 2RJ din-4-yl)-1H-imidazol-5-yl]pyrimidine
FORMUL      2RJ    C26 H26 F1 N5 O1

RESIDUE   2RK     51
CONECT      C01    4 C02  C06 H011 H012
CONECT      C02    4 C01  N03 H022 H021
CONECT      N03    3 C02  C04 H031
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C01  C05  C07 H061
CONECT      C07    3 C06  N08  N28
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  C10  C21
CONECT      C10    3 C09  C11  C18
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  N19
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C10  C17 H181
CONECT      N19    2 C14  O20
CONECT      O20    1 N19
CONECT      C21    3 C09  C22  N28
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25 H241
CONECT      N25    3 C24  C26  H1
CONECT      C26    3 N25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT      N28    3 C07  C21  H2
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT      H1     1 N25
CONECT      H2     1 N28
END   
HET    2RK             51
HETNAM     2RK 4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-
HETNAM   2 2RK (piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4
HETNAM   3 2RK -dihydropyridine
FORMUL      2RK    C22 H23 N5 O1

RESIDUE   2RL     57
CONECT      C1     3 C2   C6   O34
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O33
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   O11
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O25
CONECT      C15    3 C14  C16  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O25    2 C14  C26
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C15  C27  C35
CONECT      O33    2 C6   C49
CONECT      O34    2 C1   C53
CONECT      C35    3 N28  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38 HN37
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42 CL48
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  H43
CONECT     CL48    1 C41
CONECT      C49    4 O33  H49 H49A H49B
CONECT      C53    4 O34  H53 H53A H53B
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN37    1 N37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
END   
HET    2RL             57
HETNAM     2RL N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-
HETNAM   2 2RL 2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
FORMUL      2RL    C26 H22 Cl1 N3 O5

RESIDUE   2RM     46
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   N8   H5
CONECT      N8     3 C3   C7   C9
CONECT      C9     3 C1   N8   H6
CONECT      C10    3 C6   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H7
CONECT      C13    4 N12  C14  H8   H9
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  S20
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  H13
CONECT      S20    4 C17  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 S20  C24  C28
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  F30
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  F29
CONECT      C28    3 C23  C27  H16
CONECT      F29    1 C27
CONECT      F30    1 C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 N12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C28
END   
HET    2RM             46
HETNAM     2RM N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-
HETNAM   2 2RM carboxamide
FORMUL      2RM    C22 H16 F2 N2 O3 S1

RESIDUE   2RN     39
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C04  N08  N11
CONECT      N08    3 C07  C09  H6
CONECT      C09    3 N08  C10  C18
CONECT      C10    3 C09  N11  C12
CONECT      N11    2 C07  C10
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  N15  H9
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H10
CONECT      C17    3 C12  C16  H11
CONECT      C18    3 C09  C19  C23
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C18  C22  H15
CONECT      O24    2 C20  H16
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 N08
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 O24
END   
HET    2RN             39
HETNAM     2RN 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol
FORMUL      2RN    C20 H15 N3 O1

RESIDUE   2RO     43
CONECT      OAD    1 CAP
CONECT      CAP    3 OAD  OAG  CAS
CONECT      OAG    2 CAP  H1
CONECT      CAS    3 CAP  NAN  CAT
CONECT      NAN    3 CAS  CAU  H2
CONECT      CAU    3 NAN  OAE  NAO
CONECT      OAE    1 CAU
CONECT      NAO    3 CAU  CAV  H3
CONECT      CAV    3 NAO  OAF  CAT
CONECT      OAF    1 CAV
CONECT      CAT    3 CAS  CAV  CAM
CONECT      CAM    4 CAT  CAL  H4   H5
CONECT      CAL    4 CAM  CAQ  H6   H7
CONECT      CAQ    3 CAL  CAH  CAI
CONECT      CAH    3 CAQ  CAJ  H8
CONECT      CAJ    3 CAH  CAR  H9
CONECT      CAR    3 CAJ  CAW  CAK
CONECT      CAW    4 CAR  CAB  CAC  CAA
CONECT      CAB    4 CAW  H10  H11  H12
CONECT      CAC    4 CAW  H13  H14  H15
CONECT      CAA    4 CAW  H16  H17  H18
CONECT      CAK    3 CAR  CAI  H19
CONECT      CAI    3 CAQ  CAK  H20
CONECT      H1     1 OAG
CONECT      H2     1 NAN
CONECT      H3     1 NAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAK
CONECT      H20    1 CAI
END   
HET    2RO             43
HETNAM     2RO 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra
HETNAM   2 2RO hydropyrimidine-4-carboxylic acid
FORMUL      2RO    C17 H20 N2 O4

RESIDUE   2RP     18
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C6   H2   H2A
CONECT      C6     4 C2   C9   H6   H6A
CONECT      C9     4 C6   C13  O17  H9
CONECT      C13    4 C9   H13 H13A H13B
CONECT      O17    2 C9  HO17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HO17    1 O17
END   
HET    2RP             18
HETNAM     2RP (2R)-pentan-2-ol
FORMUL      2RP    C5 H12 O1

RESIDUE   2RQ     57
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C03  C07  O09
CONECT      O09    2 C08  C10
CONECT      C10    3 O09  N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  N15  C16
CONECT      N15    2 C10  C14
CONECT      C16    3 C14  C17  N20
CONECT      C17    3 C16  N18  C27
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20 H191
CONECT      N20    3 C16  C19  C21
CONECT      C21    4 N20  C22  C26 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25 H241
CONECT      C25    4 N24  C26 H252 H251
CONECT      C26    4 C21  C25 H262 H261
CONECT      C27    3 C17  C28  C32
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31  F33
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C27  C31 H321
CONECT      F33    1 C30
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    2RQ             57
HETNAM     2RQ 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-
HETNAM   2 2RQ yl]-2-(2-methoxyphenoxy)pyrimidine
FORMUL      2RQ    C25 H24 F1 N5 O2

RESIDUE   2RR     46
CONECT      C20    4 C21  N1   H1   H2
CONECT      C21    3 C20  O21  C22
CONECT      O21    1 C21
CONECT      C25    3 C26  C24  N28
CONECT      C26    3 C25  C27  H3
CONECT      C27    3 C26  C22  H4
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C21  C27  C23
CONECT      N28    3 C25  H7   H8
CONECT      C2     3 N1   N3   C10
CONECT      C4     3 C9   C5   N3
CONECT      N1     3 C20  C2   C9
CONECT      C9     3 C4   N1   C8
CONECT      C5     3 C4   C6   H9
CONECT      C8     3 C9   C7   H10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C8   C6   H12
CONECT      N3     2 C2   C4
CONECT      C18    2 N19  C17
CONECT      C14    3 N13  C10  N15
CONECT      N13    2 C14  O12
CONECT      C10    3 C2   C14  N11
CONECT      N11    2 C10  O12
CONECT      N19    1 C18
CONECT      O12    2 N13  N11
CONECT      N15    3 C14  C16  H13
CONECT      C16    4 N15  C17  H14  H15
CONECT      C17    4 C18  C16  H16  H17
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C26
CONECT      H4     1 C27
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 N28
CONECT      H8     1 N28
CONECT      H9     1 C5
CONECT      H10    1 C8
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 N15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
END   
HET    2RR             46
HETNAM     2RR 3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol
HETNAM   2 2RR -2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
FORMUL      2RR    C20 H17 N7 O2

RESIDUE   2RS     66
CONECT      CAQ    4 CAN  NBI  H1   H2
CONECT      CAN    4 CAQ  OAX  H3   H4
CONECT      OAX    2 CAN  CAO
CONECT      CAO    4 OAX  CAR  H5   H6
CONECT      CAR    4 CAO  NBI  H7   H8
CONECT      NBI    3 CAQ  CAR  CAP
CONECT      CAP    4 NBI  CAL  H10  H11
CONECT      CAL    4 CAP  CAM  H12  H13
CONECT      CAM    4 CAL  OAY  H14  H15
CONECT      OAY    2 CAM  CBG
CONECT      NAV    3 CBD  CBE  H16
CONECT      CBD    3 NAV  CAH  CAI
CONECT      CAH    3 CBD  CAF  H17
CONECT      CAF    3 CAH  CBA  H18
CONECT      CBA    3 CAF  CAE  CAG
CONECT      CAE    2 CBA  NAD
CONECT      NAD    1 CAE
CONECT      CAG    3 CBA  CAI  H19
CONECT      CAI    3 CBD  CAG  H20
CONECT      NAS    2 CBF  CBE
CONECT      CBF    3 NAS  NAU  NAW
CONECT      CBG    3 OAY  NAU  NAT
CONECT      NAU    2 CBF  CBG
CONECT      NAT    2 CBG  CBE
CONECT      CBE    3 NAV  NAS  NAT
CONECT      NAW    3 CBF  CBH  H21
CONECT      CBH    3 NAW  CBB  CBC
CONECT      CBB    3 CBH  CAB  CAJ
CONECT      CAB    4 CBB  H22  H23  H24
CONECT      CAJ    3 CBB  CAZ  H25
CONECT      CAZ    3 CAJ  CAA  CAK
CONECT      CAA    4 CAZ  H26  H27  H28
CONECT      CAK    3 CAZ  CBC  H29
CONECT      CBC    3 CBH  CAK  CAC
CONECT      CAC    4 CBC  H30  H31  H32
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 NAV
CONECT      H17    1 CAH
CONECT      H18    1 CAF
CONECT      H19    1 CAG
CONECT      H20    1 CAI
CONECT      H21    1 NAW
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAJ
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAK
CONECT      H30    1 CAC
CONECT      H31    1 CAC
CONECT      H32    1 CAC
END   
HET    2RS             66
HETNAM     2RS 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylph
HETNAM   2 2RS enyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
FORMUL      2RS    C26 H31 N7 O2

RESIDUE   2RT     43
CONECT      NAV    3 CBD  CBE  H1
CONECT      CBD    3 NAV  CAH  CAI
CONECT      CAH    3 CBD  CAF  H2
CONECT      CAF    3 CAH  CBA  H3
CONECT      CBA    3 CAF  CAE  CAG
CONECT      CAE    2 CBA  NAD
CONECT      NAD    1 CAE
CONECT      CAG    3 CBA  CAI  H4
CONECT      CAI    3 CBD  CAG  H5
CONECT      NAS    2 CBF  CBE
CONECT      CBF    3 NAS  NAU  NAW
CONECT      CBG    3 NAU  NAT  H6
CONECT      NAU    2 CBF  CBG
CONECT      NAT    2 CBG  CBE
CONECT      CBE    3 NAV  NAS  NAT
CONECT      NAW    3 CBF  CBH  H7
CONECT      CBH    3 NAW  CBB  CBC
CONECT      CBB    3 CBH  CAB  CAJ
CONECT      CAB    4 CBB  H8   H9   H10
CONECT      CAJ    3 CBB  CAZ  H11
CONECT      CAZ    3 CAJ  CAA  CAK
CONECT      CAA    4 CAZ  H12  H13  H14
CONECT      CAK    3 CAZ  CBC  H15
CONECT      CBC    3 CBH  CAK  CAC
CONECT      CAC    4 CBC  H16  H17  H18
CONECT      H1     1 NAV
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAI
CONECT      H6     1 CBG
CONECT      H7     1 NAW
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAJ
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAK
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
END   
HET    2RT             43
HETNAM     2RT 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl
HETNAM   2 2RT }amino)benzonitrile
FORMUL      2RT    C19 H18 N6

RESIDUE   2RU     47
CONECT      F23    1 C20
CONECT      C20    4 F23  F21  F22  C19
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      C19    3 C20  C18  C24
CONECT      C18    3 C19  C17  H1
CONECT      C17    3 C18  C1   H2
CONECT      C24    3 C19  C25  H3
CONECT      C25    3 C24  C1   H4
CONECT      C1     3 C17  C25  N2
CONECT      N2     3 C1   C3   H5
CONECT      C3     3 N2   O16  N4
CONECT      O16    1 C3
CONECT      N4     3 C3   C5   H6
CONECT      C5     4 N4   C15  C6   H7
CONECT      C15    4 C5   C14  H8   H9
CONECT      C14    4 C15  N8   H10  H11
CONECT      N8     3 C14  C7   C9
CONECT      C7     4 N8   C6   H12  H13
CONECT      C6     4 C5   C7   H14  H15
CONECT      C9     3 N8   O13  C10
CONECT      O13    1 C9
CONECT      C10    4 C9   C12  C11  H16
CONECT      C12    4 C10  H17  H18  H19
CONECT      C11    4 C10  H20  H21  H22
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 N2
CONECT      H6     1 N4
CONECT      H7     1 C5
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
END   
HET    2RU             47
HETNAM     2RU 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoro
HETNAM   2 2RU methyl)phenyl]urea
FORMUL      2RU    C17 H22 F3 N3 O2

RESIDUE   2RV     45
CONECT      F23    1 C20
CONECT      C20    4 F23  F21  F22  O19
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      O19    2 C20  C18
CONECT      C18    3 O19  C17  C24
CONECT      C17    3 C18  C16  H1
CONECT      C16    3 C17  C1   H2
CONECT      C24    3 C18  C25  H3
CONECT      C25    3 C24  C1   H4
CONECT      C1     3 C16  C25  N2
CONECT      N2     3 C1   C3   H5
CONECT      C3     3 N2   O15  N4
CONECT      O15    1 C3
CONECT      N4     3 C3   C5   H6
CONECT      C5     4 N4   C14  C6   H7
CONECT      C14    4 C5   C13  H8   H9
CONECT      C13    4 C14  N8   H10  H11
CONECT      N8     3 C13  C7   C9
CONECT      C7     4 N8   C6   H12  H13
CONECT      C6     4 C5   C7   H14  H15
CONECT      C9     3 N8   O12  C10
CONECT      O12    1 C9
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  H18  H19  H20
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 N2
CONECT      H6     1 N4
CONECT      H7     1 C5
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
END   
HET    2RV             45
HETNAM     2RV 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)ph
HETNAM   2 2RV enyl]urea
FORMUL      2RV    C16 H20 F3 N3 O3

RESIDUE   2RW     57
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H2   H3
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H13
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5D
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H14
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      O4D    2 C1D  C4D
CONECT      C1D    4 O4D  C2D  H17  H18
CONECT      C2D    4 C1D  C3D  H19  H20
CONECT      O3D    2 C3D  H21
CONECT      C3D    4 C2D  O3D  C4D  H22
CONECT      C4D    4 C5D  O4D  C3D  H23
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O2B
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C1D
CONECT      H18    1 C1D
CONECT      H19    1 C2D
CONECT      H20    1 C2D
CONECT      H21    1 O3D
CONECT      H22    1 C3D
CONECT      H23    1 C4D
END   
HET    2RW             57
HETNAM     2RW [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 2RW etrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydro
HETNAM   3 2RW furan-2-yl]methyl dihydrogen diphosphate
FORMUL      2RW    C15 H23 N5 O12 P2

RESIDUE   2RX     19
CONECT      N      3 CA   H1   H2
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 N    C    CB   H5
CONECT      CB     4 CA   OG   H6   H7
CONECT      OG     2 CB   P40
CONECT      P40    4 OG   S41  O42  O43
CONECT      S41    2 P40  H8
CONECT      O42    2 P40  H9
CONECT      O43    1 P40
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 S41
xxCONECT      H9     1 O42
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    2RX             19
HETNAM     2RX O-thiophosphono-L-serine
FORMUL      2RX    C3 H8 N1 O5 P1 S1

RESIDUE   2RY     52
CONECT      F1     1 C22
CONECT      C22    4 F1   F2   F3   C21
CONECT      F2     1 C22
CONECT      F3     1 C22
CONECT      C21    3 C22  C20  C16
CONECT      C20    3 C21  C19  H1
CONECT      C19    3 C20  C18  H2
CONECT      C18    3 C19  C17  H3
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C21  C17  C9
CONECT      C9     4 C16  C8   H5   H6
CONECT      C8     3 C9   O1   N4
CONECT      O1     1 C8
CONECT      N4     3 C8   C15  C6
CONECT      C15    4 N4   C7   H7   H8
CONECT      C7     4 C15  N3   H9   H10
CONECT      C6     4 N4   C5   H11  H12
CONECT      C5     4 C6   N3   H13  H14
CONECT      N3     3 C7   C5   C1
CONECT      C1     3 N3   C3   N1
CONECT      C3     3 C1   C4   C10
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   H15
CONECT      N2     2 C2   C4
CONECT      C4     3 C3   N2   S1
CONECT      S1     2 C4   C11
CONECT      C11    3 S1   C10  C12
CONECT      C10    3 C3   C11  C14
CONECT      C12    4 C11  C13  H16  H19
CONECT      C13    4 C12  C14  H17  H20
CONECT      C14    4 C10  C13  H18  H21
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C2
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
END   
HET    2RY             52
HETNAM     2RY 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(
HETNAM   2 2RY 12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifl
HETNAM   3 2RY uoromethyl)phenyl]ethanone
FORMUL      2RY    C22 H21 F3 N4 O1 S1

RESIDUE   2RZ     73
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C9   C6   N8   H4
CONECT      C9     3 C7   O10  N11
CONECT      C12    3 C4   C5   H5
CONECT      C13    4 C14  N11  H6   H7
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C35  O37
CONECT      C21    3 C22  C26  H9
CONECT      C22    3 C21  C23  O27
CONECT      C24    3 C23  C25  H10
CONECT      O28    2 C23  C29
CONECT      C30    4 O27  H11  H12  H13
CONECT      C31    4 C32  C25  H14  H15
CONECT      C32    3 C31  N20  O33
CONECT      C34    3 C35  C17  H16
CONECT      C35    3 C16  C34  O36
CONECT      C4     3 C3   C12  C6
CONECT      C5     3 C1   C12  H17
CONECT      C6     4 C7   C4   H18  H19
CONECT      N8     3 C7   C18  H20
CONECT      O10    1 C9
CONECT      N11    3 C9   C13  H21
CONECT      C17    3 C14  C34  H22
CONECT      C18    3 N8   N19  N20
CONECT      N19    2 C18  H23
CONECT      N20    3 C32  C18  H24
CONECT      C23    3 C22  C24  O28
CONECT      C25    3 C24  C31  C26
CONECT      C26    3 C21  C25  H25
CONECT      O27    2 C22  C30
CONECT      C29    4 O28  H26  H27  H28
CONECT      O33    1 C32
CONECT      O36    2 C35  C39
CONECT      O37    2 C16  C38
CONECT      C38    4 O37  H29  H30  H31
CONECT      C39    4 O36  H32  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C34
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 N8
CONECT      H21    1 N11
CONECT      H22    1 C17
CONECT      H23    1 N19
CONECT      H24    1 N20
CONECT      H25    1 C26
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C38
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H34    1 C39
END   
HET    2RZ             73
HETNAM     2RZ N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl
HETNAM   2 2RZ )acetyl]carbamimidoyl}-D-phenylalaninamide
FORMUL      2RZ    C29 H34 N4 O6

RESIDUE   2S0     72
CONECT      C1     4 C2   C10  H1   H38
CONECT      C2     4 C1   C3   H2   H39
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12  C32  H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 C13  C16  C20  O17
CONECT      C18    4 C13  H18  H19  H20
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20  H21  H22  H23
CONECT      O3     1 C3
CONECT      O20    1 C20
CONECT      C32    3 C11  C33  C37
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C34  C36  N38
CONECT      C36    3 C35  C37  H27
CONECT      C37    3 C32  C36  H28
CONECT      N38    3 C35  C39  C40
CONECT      C39    4 N38  H29  H30  H31
CONECT      C40    4 N38  H32  H33  H34
CONECT      C31    4 C30  H35  H36  H37
CONECT      C30    3 C31  O30  O17
CONECT      O30    1 C30
CONECT      O17    2 C17  C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C1
CONECT      H39    1 C2
END   
HET    2S0             72
HETSYN     2S0 ulipristal acetate
HETNAM     2S0 [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)ph
HETNAM   2 2S0 enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydr
HETNAM   3 2S0 ocyclopen ta[a]phenanthren-17-yl] acetate
FORMUL      2S0    C30 H37 N1 O4

RESIDUE   2S1     98
CONECT      C2     3 C3   O4   N1
CONECT      C3     3 C2   C9   C5
CONECT      O4     1 C2
CONECT      C7     3 C8   C6   O11
CONECT      C8     3 C7   C9   O13
CONECT      C9     3 C3   C8   H1
CONECT      C12    4 O11  H2   H3   H4
CONECT      C14    4 O13  H5   H6   H7
CONECT      C15    3 C16  C20  C32
CONECT      C16    3 C15  C17  H8
CONECT      C19    3 C32  C18  H9
CONECT      C20    4 C15  C21  H10  H11
CONECT      C21    4 C20  C22  N1   H12
CONECT      C22    4 C21  C30  O31  H13
CONECT      C24    3 O23  C25  C29
CONECT      C27    3 C26  C28  H14
CONECT      C30    4 C22  N33  H15  H16
CONECT      C32    3 C15  C19  H17
CONECT      C34    4 C35  N33  H18  H19
CONECT      C35    4 C34  C36  H20  H21
CONECT      N1     3 C2   C21  H22
CONECT      C5     3 C3   C6   BR
CONECT      C6     3 C7   C5   H23
CONECT      BR     1 C5
CONECT      O11    2 C7   C12
CONECT      O13    2 C8   C14
CONECT      C17    3 C16  C18  O23
CONECT      C18    3 C19  C17  H24
CONECT      O23    2 C24  C17
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C24  C28  H28
CONECT      O31    2 C22  H29
CONECT      N33    3 C30  C34  C44
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  CL2
CONECT      C38    3 C37  C39  H30
CONECT      C39    3 C38  C40  CL1
CONECT      C40    3 C39  C41  H31
CONECT      C41    3 C36  C40  H32
CONECT      CL2    1 C37
CONECT      CL1    1 C39
CONECT      C44    3 N33  O45  C46
CONECT      O45    1 C44
CONECT      C46    4 C44  C47  H33  H34
CONECT      C47    4 C46  N48  H35  H36
CONECT      N48    3 C47  C49  C50
CONECT      C49    3 N48  C52  O58
CONECT      C50    3 N48  C51  O57
CONECT      C51    3 C50  C52  C56
CONECT      C52    3 C49  C51  C53
CONECT      C53    3 C52  C54  H37
CONECT      C54    3 C53  C55  H38
CONECT      C55    3 C54  C56  H39
CONECT      C56    3 C51  C55  H40
CONECT      O57    1 C50
CONECT      O58    1 C49
CONECT      H1     1 C9
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C32
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 N1
CONECT      H23    1 C6
CONECT      H24    1 C18
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 O31
CONECT      H30    1 C38
CONECT      H31    1 C40
CONECT      H32    1 C41
CONECT      H33    1 C46
CONECT      H34    1 C46
CONECT      H35    1 C47
CONECT      H36    1 C47
CONECT      H37    1 C53
CONECT      H38    1 C54
CONECT      H39    1 C55
CONECT      H40    1 C56
END   
HET    2S1             98
HETNAM     2S1 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(
HETNAM   2 2S1 1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}
HETNAM   3 2S1 -3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxy
HETNAM   4 2S1 benzamide
FORMUL      2S1    C44 H40 Br1 Cl2 N3 O8

RESIDUE   2S2     34
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  OAB  CAR
CONECT      OAB    1 CAN
CONECT      CAR    4 CAN  CAL  CAO  HAR
CONECT      CAL    4 CAR  CAK  HAL HALA
CONECT      CAK    4 CAL  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  HAI HAIA HAIB
CONECT      CAO    3 CAR  CAQ  CAH
CONECT      CAQ    3 CAO  CAG  CAP
CONECT      CAG    3 CAQ  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAP    3 CAQ  CAF  NM
CONECT      NM     3 CAP  CAH  HNM
CONECT      CAH    3 CAO  NM   HAH
CONECT     HOAC    1 OAC
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HNM    1 NM
END   
HET    2S2             34
HETNAM     2S2 (2S)-2-(1H-indol-3-yl)hexanoic acid
FORMUL      2S2    C14 H17 N1 O2

RESIDUE   2S3     31
CONECT      OAC    2 CAM  H15
CONECT      CAM    3 OAC  OAB  CAQ
CONECT      OAB    1 CAM
CONECT      CAQ    4 CAM  CAK  CAN  HAQ
CONECT      CAK    4 CAQ  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  HAI HAIA HAIB
CONECT      CAN    3 CAQ  CAP  CAH
CONECT      CAP    3 CAN  CAG  CAO
CONECT      CAG    3 CAP  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAO    3 CAP  CAF  NL
CONECT      NL     3 CAO  CAH  HNL
CONECT      CAH    3 CAN  NL   HAH
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HNL    1 NL
CONECT      HAH    1 CAH
CONECT      H15    1 OAC
END   
HET    2S3             31
HETNAM     2S3 (2S)-2-(1H-indol-3-yl)pentanoic acid
FORMUL      2S3    C13 H15 N1 O2

RESIDUE   2S4     48
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C11  C4
CONECT      C3     3 C1   C5   O7
CONECT      C8     4 O7   H2   H3   H4
CONECT      C10    4 O9   H5   H6   H7
CONECT      C11    4 C2   C12  H8   H9
CONECT      C12    3 C11  O15  N13
CONECT      C14    3 N13  N17  N16
CONECT      C19    3 C22  C24  C18
CONECT      C20    3 C21  C22  H10
CONECT      C21    3 C20  C23  C25
CONECT      C22    3 C19  C20  H11
CONECT      C24    3 C19  C23  H12
CONECT      O15    1 C12
CONECT      C4     3 C2   C6   H13
CONECT      C6     3 C4   C5   H14
CONECT      C5     3 C3   C6   O9
CONECT      O9     2 C10  C5
CONECT      O7     2 C3   C8
CONECT      N13    3 C12  C14  H15
CONECT      N17    2 C14  H16
CONECT      N16    3 C14  C18  H17
CONECT      C18    4 C19  N16  H18  H19
CONECT      C23    3 C21  C24  H20
CONECT      C25    4 C21  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 N13
CONECT      H16    1 N17
CONECT      H17    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    2S4             48
HETNAM     2S4 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimid
HETNAM   2 2S4 oyl]acetamide
FORMUL      2S4    C19 H23 N3 O3

RESIDUE   2S6     65
CONECT      CAK    3 CAI  CAZ  H1
CONECT      CAI    3 CAK  CAY  H2
CONECT      CAY    3 CAI  CAC  CAJ
CONECT      CAC    2 CAY  NAA
CONECT      NAA    1 CAC
CONECT      CAJ    3 CAY  CAL  H3
CONECT      CAL    3 CAJ  CAZ  H4
CONECT      CAZ    3 CAK  CAL  OAX
CONECT      OAX    2 CAZ  CAP
CONECT      CAP    4 OAX  CAO  H5   H6
CONECT      CAO    4 CAP  CAU  H7   H8
CONECT      CAU    4 CAO  NBD  H9   H10
CONECT      NBD    3 CAU  CAW  CAV
CONECT      CAW    4 NBD  CAT  H12  H13
CONECT      CAT    4 CAW  CBC  H14  H15
CONECT      CAV    4 NBD  CAS  H16  H17
CONECT      CAS    4 CAV  CBC  H18  H19
CONECT      CBC    4 CAT  CAS  CBE  H20
CONECT      CBE    4 CBC  CBB  OAB  CBA
CONECT      CBB    4 CBE  CAQ  CAR  H21
CONECT      CAQ    4 CBB  CAM  H22  H23
CONECT      CAM    4 CAQ  CAN  H24  H25
CONECT      CAN    4 CAM  CAR  H26  H27
CONECT      CAR    4 CBB  CAN  H28  H29
CONECT      OAB    2 CBE  H30
CONECT      CBA    3 CBE  CAG  CAH
CONECT      CAG    3 CBA  CAE  H31
CONECT      CAE    3 CAG  CAD  H32
CONECT      CAD    3 CAE  CAF  H33
CONECT      CAF    3 CAD  CAH  H34
CONECT      CAH    3 CBA  CAF  H35
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CBC
CONECT      H21    1 CBB
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 OAB
CONECT      H31    1 CAG
CONECT      H32    1 CAE
CONECT      H33    1 CAD
CONECT      H34    1 CAF
CONECT      H35    1 CAH
END   
HET    2S6             65
HETNAM     2S6 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin
HETNAM   2 2S6 -1-yl}propoxy)benzonitrile
FORMUL      2S6    C27 H34 N2 O2

RESIDUE   2S7     64
CONECT      CAJ    3 CAH  CAZ  H1
CONECT      CAH    3 CAJ  CAY  H2
CONECT      CAY    3 CAH  CAC  CAI
CONECT      CAC    2 CAY  NAA
CONECT      NAA    1 CAC
CONECT      CAI    3 CAY  CAK  H3
CONECT      CAK    3 CAI  CAZ  H4
CONECT      CAZ    3 CAJ  CAK  OAX
CONECT      OAX    2 CAZ  CAO
CONECT      CAO    4 OAX  CAN  H5   H6
CONECT      CAN    4 CAO  CAT  H7   H8
CONECT      CAT    4 CAN  NBD  H9   H10
CONECT      NBD    3 CAT  CAV  CAU
CONECT      CAV    4 NBD  CAS  H12  H13
CONECT      CAS    4 CAV  CBC  H14  H15
CONECT      CAU    4 NBD  CAR  H16  H17
CONECT      CAR    4 CAU  CBC  H18  H19
CONECT      CBC    4 CAS  CAR  CBE  H20
CONECT      CBE    4 CBC  CBB  OAB  CBA
CONECT      CBB    4 CBE  CAP  CAQ  H21
CONECT      CAP    4 CBB  CAL  H22  H23
CONECT      CAL    4 CAP  CAM  H24  H25
CONECT      CAM    4 CAL  CAQ  H26  H27
CONECT      CAQ    4 CBB  CAM  H28  H29
CONECT      OAB    2 CBE  H30
CONECT      CBA    3 CBE  NAW  CAG
CONECT      NAW    2 CBA  CAF
CONECT      CAF    3 NAW  CAD  H31
CONECT      CAD    3 CAF  CAE  H32
CONECT      CAE    3 CAD  CAG  H33
CONECT      CAG    3 CBA  CAE  H34
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CBC
CONECT      H21    1 CBB
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H26    1 CAM
CONECT      H27    1 CAM
CONECT      H28    1 CAQ
CONECT      H29    1 CAQ
CONECT      H30    1 OAB
CONECT      H31    1 CAF
CONECT      H32    1 CAD
CONECT      H33    1 CAE
CONECT      H34    1 CAG
END   
HET    2S7             64
HETNAM     2S7 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]pip
HETNAM   2 2S7 eridin-1-yl}propoxy)benzonitrile
FORMUL      2S7    C26 H33 N3 O2

RESIDUE   2S8     57
CONECT      OAD    2 CAU HOAD
CONECT      CAU    3 OAD  OAF  CAZ
CONECT      OAF    1 CAU
CONECT      CAZ    4 CAU  CAW  CAQ  HAZ
CONECT      CAW    3 CAZ  CAK  CAY
CONECT      CAK    3 CAW  NAS  HAK
CONECT      NAS    3 CAK  CAX HNAS
CONECT      CAX    3 NAS  CAI  CAY
CONECT      CAI    3 CAX  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAJ    3 CAH  CAY  HAJ
CONECT      CAY    3 CAW  CAX  CAJ
CONECT      CAQ    4 CAZ  CAO  HAQ HAQA
CONECT      CAO    4 CAQ  CAM  HAO HAOA
CONECT      CAM    4 CAO  CAL  HAM HAMA
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAN    4 CAL  CAP  HAN HANA
CONECT      CAP    4 CAN  NAR  HAP HAPA
CONECT      NAR    3 CAP  CAV HNAR
CONECT      CAV    3 NAR  OAE  OAT
CONECT      OAE    1 CAV
CONECT      OAT    2 CAV  CBA
CONECT      CBA    4 OAT  CAC  CAB  CAA
CONECT      CAC    4 CBA  HAC HACA HACB
CONECT      CAB    4 CBA  HAB HABA HABB
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT     HOAD    1 OAD
CONECT      HAZ    1 CAZ
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAS    1 NAS
END   
HET    2S8             57
HETNAM     2S8 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)oc
HETNAM   2 2S8 tanoic acid
FORMUL      2S8    C21 H30 N2 O4

RESIDUE   2S9     65
CONECT      CAL    3 CAY  CBB  H1
CONECT      CAY    3 CAL  FAC  CAF
CONECT      FAC    1 CAY
CONECT      CAF    3 CAY  CAE  H2
CONECT      CAE    3 CAF  CAI  H3
CONECT      CAI    3 CAE  CBB  H4
CONECT      CBB    3 CAL  CAI  CBF
CONECT      CBF    4 CBB  CBC  OAB  CBD
CONECT      CBC    4 CBF  CAQ  CAR  H5
CONECT      CAQ    4 CBC  CAM  H6   H7
CONECT      CAM    4 CAQ  CAN  H8   H9
CONECT      CAN    4 CAM  CAR  H10  H11
CONECT      CAR    4 CBC  CAN  H12  H13
CONECT      OAB    2 CBF  H14
CONECT      CBD    4 CBF  CAT  CAS  H15
CONECT      CAT    4 CBD  CAW  H16  H17
CONECT      CAW    4 CAT  NBE  H18  H19
CONECT      CAS    4 CBD  CAV  H20  H21
CONECT      CAV    4 CAS  NBE  H22  H23
CONECT      NBE    3 CAW  CAV  CAU
CONECT      CAU    4 NBE  CAO  H25  H26
CONECT      CAO    4 CAU  CAP  H27  H28
CONECT      CAP    4 CAO  OAX  H29  H30
CONECT      OAX    2 CAP  CBA
CONECT      CBA    3 OAX  CAJ  CAK
CONECT      CAJ    3 CBA  CAG  H31
CONECT      CAG    3 CAJ  CAZ  H32
CONECT      CAZ    3 CAG  CAD  CAH
CONECT      CAD    2 CAZ  NAA
CONECT      NAA    1 CAD
CONECT      CAH    3 CAZ  CAK  H33
CONECT      CAK    3 CBA  CAH  H34
CONECT      H1     1 CAL
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CBC
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 OAB
CONECT      H15    1 CBD
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAW
CONECT      H19    1 CAW
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CAO
CONECT      H28    1 CAO
CONECT      H29    1 CAP
CONECT      H30    1 CAP
CONECT      H31    1 CAJ
CONECT      H32    1 CAG
CONECT      H33    1 CAH
CONECT      H34    1 CAK
END   
HET    2S9             65
HETNAM     2S9 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]p
HETNAM   2 2S9 iperidin-1-yl}propoxy)benzonitrile
FORMUL      2S9    C27 H33 F1 N2 O2

RESIDUE   2SA     49
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   HO1
CONECT      O2A    2 PA   H2A
CONECT      O3A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3'  HC4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  HC1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C61  HN6
CONECT      C61    4 N6   C62  C63  H61
CONECT      C62    3 C61  O65  O66
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    3 C63  O67  O68
CONECT      O65    1 C62
CONECT      O66    2 C62  H66
CONECT      O67    2 C64  H67
CONECT      O68    1 C64
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  HC3
CONECT      O3'    2 C3'  HO3
xxCONECT      HO1    1 O1A
xxCONECT      H2A    1 O2A
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      HC4    1 C4'
CONECT      HC1    1 C1'
CONECT      HC2    1 C2
CONECT      HN6    1 N6
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H66    1 O66
CONECT      H67    1 O67
CONECT      HC8    1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HC3    1 C3'
CONECT      HO3    1 O3'
END   
HET    2SA             49
HETSYN     2SA ADENYLOSUCCINIC ACID
HETNAM     2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FUR
HETNAM   2 2SA AN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID
FORMUL      2SA    C14 H18 N5 O11 P1

RESIDUE   2SB     35
CONECT      C1     3 C2   C6   C10
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 C3
CONECT      BR1    1 C12
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     3 C3   N3   HN2
CONECT      O2     2 C13  HO2
CONECT      C3     3 O1   C2   N2
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C11  C15
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C5   C12  H11
CONECT      C12    3 BR1  C11  C13
CONECT      C13    3 O2   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C5   C14  H15
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    2SB             35
HETNAM     2SB (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid
HETNAM   2 2SB ene]-2-phenylethanehydrazide
FORMUL      2SB    C15 H14 Br1 N3 O2

RESIDUE   2SC     42
CONECT      C01    3 C02  C05  C24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT      C24    4 C01  O25 H241 H242
CONECT      O25    2 C24 HO25
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO25    1 O25
END   
HET    2SC             42
HETNAM     2SC (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyr
HETNAM   2 2SC imidin-3-yl)methanol
FORMUL      2SC    C19 H17 N5 O1

RESIDUE   2SE     68
CONECT      CAI    3 CAK  CAZ  H1
CONECT      CAK    3 CAI  CBA  H2
CONECT      CBA    3 CAK  SBG  CAL
CONECT      SBG    4 CBA  OAB  OAC  NAA
CONECT      OAB    1 SBG
CONECT      OAC    1 SBG
CONECT      NAA    3 SBG  H3   H4
CONECT      CAL    3 CBA  CAJ  H5
CONECT      CAJ    3 CAL  CAZ  H6
CONECT      CAZ    3 CAI  CAJ  OAY
CONECT      OAY    2 CAZ  CAP
CONECT      CAP    4 OAY  CAO  H7   H8
CONECT      CAO    4 CAP  CAU  H9   H10
CONECT      CAU    4 CAO  NBE  H11  H12
CONECT      NBE    3 CAU  CAW  CAV
CONECT      CAW    4 NBE  CAT  H14  H15
CONECT      CAT    4 CAW  CBD  H16  H17
CONECT      CAV    4 NBE  CAS  H18  H19
CONECT      CAS    4 CAV  CBD  H20  H21
CONECT      CBD    4 CAT  CAS  CBF  H22
CONECT      CBF    4 CBD  CBC  OAD  CBB
CONECT      CBC    4 CBF  CAQ  CAR  H23
CONECT      CAQ    4 CBC  CAM  H24  H25
CONECT      CAM    4 CAQ  CAN  H26  H27
CONECT      CAN    4 CAM  CAR  H28  H29
CONECT      CAR    4 CBC  CAN  H30  H31
CONECT      OAD    2 CBF  H32
CONECT      CBB    3 CBF  NAX  CAH
CONECT      NAX    2 CBB  CAG
CONECT      CAG    3 NAX  CAE  H33
CONECT      CAE    3 CAG  CAF  H34
CONECT      CAF    3 CAE  CAH  H35
CONECT      CAH    3 CBB  CAF  H36
CONECT      H1     1 CAI
CONECT      H2     1 CAK
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAL
CONECT      H6     1 CAJ
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CBD
CONECT      H23    1 CBC
CONECT      H24    1 CAQ
CONECT      H25    1 CAQ
CONECT      H26    1 CAM
CONECT      H27    1 CAM
CONECT      H28    1 CAN
CONECT      H29    1 CAN
CONECT      H30    1 CAR
CONECT      H31    1 CAR
CONECT      H32    1 OAD
CONECT      H33    1 CAG
CONECT      H34    1 CAE
CONECT      H35    1 CAF
CONECT      H36    1 CAH
END   
HET    2SE             68
HETNAM     2SE 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]pip
HETNAM   2 2SE eridin-1-yl}propoxy)benzenesulfonamide
FORMUL      2SE    C25 H35 N3 O4 S1

RESIDUE   2SF     66
CONECT      CAK    3 CAI  CAZ  H1
CONECT      CAI    3 CAK  CAY  H2
CONECT      CAY    3 CAI  CAC  CAJ
CONECT      CAC    2 CAY  NAA
CONECT      NAA    1 CAC
CONECT      CAJ    3 CAY  CAL  H3
CONECT      CAL    3 CAJ  CAZ  H4
CONECT      CAZ    3 CAK  CAL  OAX
CONECT      OAX    2 CAZ  CAP
CONECT      CAP    4 OAX  CAO  H5   H6
CONECT      CAO    4 CAP  CAU  H7   H8
CONECT      CAU    4 CAO  NBD  H9   H10
CONECT      NBD    3 CAU  CAW  CAV
CONECT      CAW    4 NBD  CAT  H12  H13
CONECT      CAT    4 CAW  CBC  H14  H15
CONECT      CAV    4 NBD  CAS  H16  H17
CONECT      CAS    4 CAV  CBC  H18  H19
CONECT      CBC    4 CAT  CAS  CBE  H20
CONECT      CBE    4 CBC  CBB  NAB  CBA
CONECT      CBB    4 CBE  CAQ  CAR  H21
CONECT      CAQ    4 CBB  CAM  H22  H23
CONECT      CAM    4 CAQ  CAN  H24  H25
CONECT      CAN    4 CAM  CAR  H26  H27
CONECT      CAR    4 CBB  CAN  H28  H29
CONECT      NAB    3 CBE  H30  H31
CONECT      CBA    3 CBE  CAG  CAH
CONECT      CAG    3 CBA  CAE  H33
CONECT      CAE    3 CAG  CAD  H34
CONECT      CAD    3 CAE  CAF  H35
CONECT      CAF    3 CAD  CAH  H36
CONECT      CAH    3 CBA  CAF  H37
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CBC
CONECT      H21    1 CBB
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 NAB
CONECT      H31    1 NAB
CONECT      H33    1 CAG
CONECT      H34    1 CAE
CONECT      H35    1 CAD
CONECT      H36    1 CAF
CONECT      H37    1 CAH
END   
HET    2SF             66
HETNAM     2SF 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1
HETNAM   2 2SF -yl}propoxy)benzonitrile
FORMUL      2SF    C27 H35 N3 O1

RESIDUE   2SG     40
CONECT      SP1    2 P    H1
CONECT      SP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 C2'  O4'  N9   H10
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H11
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H13  H14
CONECT      N1     3 C2   C6   H12
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      H1     1 SP1
CONECT      H2     1 SP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C8
CONECT      H13    1 N2
CONECT      H14    1 N2
CONECT      OP3    2 P    H16
CONECT      H15    1 P
CONECT      H12    1 N1
xxCONECT      H16    1 OP3
END   
HET    2SG             40
HETNAM     2SG guanosine phosphorodithioate
FORMUL      2SG    C10 H16 N5 O6 P1 S2

RESIDUE   2SH     56
CONECT      C4     3 C5   C3   CL1
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   C9   N11  H2
CONECT      C15    4 N14  C16  H3   H4
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 N19  N21  N24
CONECT      C22    3 C17  N21  C23
CONECT      C26    4 C25  C27  H5   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C2   F32
CONECT      C9     4 C7   O10  H9   H10
CONECT      O10    2 C9   H11
CONECT      N11    3 C7   C12  H12
CONECT      C12    3 N11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  C23
CONECT      C16    4 C15  C17  H13  H14
CONECT      C18    3 C17  N19  H15
CONECT      N19    2 C20  C18
CONECT      N21    2 C20  C22
CONECT      C23    4 C22  N14  H16  H17
CONECT      N24    3 C20  C25  H18
CONECT      C25    4 C26  N24  C30  H19
CONECT      C27    4 C26  O28  H20  H21
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H22  H23
CONECT      C30    4 C25  C29  H24  H25
CONECT      CL1    1 C4
CONECT      F32    1 C3
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O10
CONECT      H12    1 N11
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 N24
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
END   
HET    2SH             56
HETNAM     2SH N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(
HETNAM   2 2SH tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]
HETNAM   3 2SH pyrimidine-7(6H)-carboxamide
FORMUL      2SH    C21 H25 Cl1 F1 N5 O3

RESIDUE   2SI     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1  H1O1
CONECT      O2     2 C2   S
CONECT      O3     2 C3  H3O1
CONECT      O5     2 C1   C5
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      O4     2 C4  H4O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H1O1    1 O1
CONECT     H3O1    1 O3
CONECT     HO61    1 O61
CONECT     HOS3    1 O3S
CONECT     H4O1    1 O4
END   
HET    2SI             27
HETNAM     2SI 2-O-SULFO-A-L-IDURONIC ACID
FORMUL      2SI    C6 H10 O10 S1

RESIDUE   2SJ     51
CONECT      O4     1 C12
CONECT      C12    3 O4   C13  N1
CONECT      C13    4 C12  H1   H2   H3
CONECT      N1     3 C12  C11  H4
CONECT      C11    4 N1   C14  C10  H5
CONECT      C14    3 C11  C15  C21
CONECT      C15    3 C14  C16  H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     4 C10  C8   H9   H10
CONECT      C8     3 C9   C7   C22
CONECT      C7     3 C8   C5   H11
CONECT      C5     3 C7   C3   O3
CONECT      C3     3 C5   C1   O2
CONECT      C1     3 C3   O1   C22
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   H12  H13  H14
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H15  H16  H17
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H18  H19  H20
CONECT      C22    3 C8   C1   C21
CONECT      C21    3 C14  C22  C20
CONECT      C20    3 C21  C19  H21
CONECT      C19    3 C20  C17  H22
CONECT      C17    3 C19  C16  O6
CONECT      C16    3 C15  C17  O5
CONECT      O5     1 C16
CONECT      O6     2 C17  H23
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 N1
CONECT      H5     1 C11
CONECT      H6     1 C15
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C7
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C20
CONECT      H22    1 C19
CONECT      H23    1 O6
END   
HET    2SJ             51
HETSYN     2SJ Colchiceine
HETNAM     2SJ N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetra
HETNAM   2 2SJ hydrobenzo[a]heptalen-7-yl]acetamide
FORMUL      2SJ    C21 H23 N1 O6

RESIDUE   2SK     37
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5   C8   HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   S6   H1
CONECT      S6     2 C1   C7
CONECT      C7     4 S6   H71  H72  H73
CONECT      C8     4 N5   C9   H81  H82
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    2SK             37
HETNAM     2SK (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPEN
HETNAM   2 2SK TANE-1,2,3-TRIOL
FORMUL      2SK    C13 H19 N1 O3 S1

RESIDUE   2SL     18
CONECT      C14    4 C15  H14 H14A H14B
CONECT      C15    4 C14  C16  O13  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O13    2 C15 HO13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO13    1 O13
END   
HET    2SL             18
HETSYN     2SL (S)-2-pentanol
HETNAM     2SL (2S)-pentan-2-ol
FORMUL      2SL    C5 H12 O1

RESIDUE   2SM     38
CONECT      C24    4 O23  H24 H24A H24B
CONECT      O23    2 C24  C22
CONECT      C22    3 O23  O25  C4
CONECT      O25    1 C22
CONECT      C4     3 C22  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   S7
CONECT      S7     4 C5   O18  O17  N8
CONECT      O18    1 S7
CONECT      O17    1 S7
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   O20  N10
CONECT      O20    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C28  C14
CONECT      C28    4 C13  H28 H28A H28B
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C11  C15
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    2SM             38
HETNAM     2SM methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}
HETNAM   2 2SM benzoate
FORMUL      2SM    C14 H14 N4 O5 S1

RESIDUE   2SN     45
CONECT      C26    4 N24 H261 H262 H263
CONECT      N24    3 C26  C25  C23
CONECT      C25    4 N24 H251 H252 H253
CONECT      C23    4 N24  C15 H231 H232
CONECT      C16    3 C15  C11  H16
CONECT      C15    3 C23  C16  C14
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N22
CONECT      N22    3 C11  C21  H22
CONECT      C21    4 N22  C08 H211 H212
CONECT      C10    3 C09  C05  N01
CONECT      C09    3 C10  C08  H09
CONECT      C08    3 C21  C09  C07
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02 H021 H022
CONECT      N01    2 C10  C02
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H22    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H09    1 C09
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    2SN             45
HETNAM     2SN 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quino
HETNAM   2 2SN lin-2-amine
FORMUL      2SN    C19 H22 N4

RESIDUE   2SO     69
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   C12  HB2  HB3
CONECT      C12    3 CB   C13  N16
CONECT      C13    3 C12  N14  H13
CONECT      N14    3 C13  C15  CCA
CONECT      C15    3 N14  N16  H15
CONECT      N16    3 C12  C15  C17
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CCA    4 N14  C32  HCA HCAA
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H      1 N
CONECT      H2     1 N
CONECT      C32    4 CCA  C33  H32  H33
CONECT      C33    4 C32  C34  O4   H34
CONECT      C34    4 C33  O3   H35  H36
CONECT      O3     2 C34  H37
CONECT      O4     2 C33  H38
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HXT    1 OXT
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 O3
CONECT      H38    1 O4
END   
HET    2SO             69
HETNAM     2SO 3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imi
HETNAM   2 2SO dazol-3-ium-5-yl}-L-alanine
FORMUL      2SO    C24 H38 N3 O4 1+

RESIDUE   2SP    125
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O4P  O3P
CONECT      O2P    1 P
CONECT      O4P    2 P    H4P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
xxCONECT      H1P    1 O1P
xxCONECT      H4P    1 O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    2SP            125
HETNAM     2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEA
HETNAM   2 2SP RATE
FORMUL      2SP    C39 H77 O8 P1

RESIDUE   2SQ     61
CONECT      C01    4 C05  H1   H2   H3
CONECT      C05    3 C01  C06  C22
CONECT      C06    3 C05  C07  C17
CONECT      C07    4 C06  C10  H4   H5
CONECT      C10    4 C07  C13  H6   H7
CONECT      C13    4 C10  O16  H8   H9
CONECT      O16    2 C13  C17
CONECT      C17    3 C06  O16  C18
CONECT      C18    3 C17  F19  C20
CONECT      F19    1 C18
CONECT      C20    3 C18  C22  H10
CONECT      C22    3 C05  C20  C23
CONECT      C23    3 C22  C24  C61
CONECT      C24    3 C23  C25  N45
CONECT      C25    4 C24  O27  C41  H11
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  C29  C33  C37
CONECT      C29    4 C28  H12  H13  H14
CONECT      C33    4 C28  H15  H16  H17
CONECT      C37    4 C28  H18  H19  H20
CONECT      C41    3 C25  O42  O44
CONECT      O42    1 C41
CONECT      O44    2 C41  H21
CONECT      N45    3 C24  C46  C50
CONECT      C46    4 N45  H22  H23  H24
CONECT      C50    3 N45  O51  C52
CONECT      O51    1 C50
CONECT      C52    3 C50  C53  C61
CONECT      C53    3 C52  C55  H25
CONECT      C55    3 C53  C57  H26
CONECT      C57    3 C55  C59  H27
CONECT      C59    3 C57  C61  H28
CONECT      C61    3 C23  C52  C59
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C20
CONECT      H11    1 C25
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C37
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 O44
CONECT      H22    1 C46
CONECT      H23    1 C46
CONECT      H24    1 C46
CONECT      H25    1 C53
CONECT      H26    1 C55
CONECT      H27    1 C57
CONECT      H28    1 C59
END   
HET    2SQ             61
HETNAM     2SQ (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-ch
HETNAM   2 2SQ romen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]
HETNAM   3 2SQ ethanoic acid
FORMUL      2SQ    C26 H28 F1 N1 O5

RESIDUE   2SR     54
CONECT      C01    4 C02  C06  H1   H2
CONECT      C02    4 C01  C03  C07  H3
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  O05  H6   H7
CONECT      O05    2 C04  C06
CONECT      C06    4 C01  O05  H8   H9
CONECT      C07    4 C02  O11  C12  H10
CONECT      C08    3 C09  C12  O13
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  O11  C17
CONECT      O11    2 C07  C10
CONECT      C12    3 C07  C08  H11
CONECT      O13    2 C08  H12
CONECT      C14    3 C09  C15  H13
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C10  C16  C19
CONECT      C18    4 C15  H15  H16  H17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  O25
CONECT      C22    3 C21  C23  O26
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  H20
CONECT      O25    2 C21  C27
CONECT      O26    2 C22  C28
CONECT      C27    4 O25  H21  H22  H23
CONECT      C28    4 O26  H24  H25  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C12
CONECT      H12    1 O13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
END   
HET    2SR             54
HETNAM     2SR (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-
HETNAM   2 2SR pyran-4-yl)-2H-chromen-4-ol
FORMUL      2SR    C23 H26 O5

RESIDUE   2SS     72
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C15
CONECT      C8     3 C10  C12  C16
CONECT      C9     3 C4   C7   C24
CONECT      C10    3 C5   C8   C25
CONECT      C11    3 C6   C12  O38
CONECT      C12    3 C8   C11  O37
CONECT      C13    3 C14 H131 H132
CONECT      C14    3 C13  C26  H14
CONECT      C15    3 C7   N30  O34
CONECT      C16    3 C8   O32  O35
CONECT      C17    3 C27  O33  O36
CONECT      C18    4 C19  C20 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C20    4 C18  C22 H201 H202
CONECT      C21    4 C23  O37 H211 H212
CONECT      C22    4 C19  C20  C28  H22
CONECT      C23    4 C21  C29  O38  H23
CONECT      C24    4 C9   N31 H241 H242
CONECT      C25    4 C10  N31 H251 H252
CONECT      C26    4 C14  N31 H261 H262
CONECT      C27    4 C17  C29 H271 H272
CONECT      C28    4 C22  N30 H281 H282
CONECT      C29    4 C23  C27 H291 H292
CONECT      N30    3 C15  C28  H30
CONECT      N31    3 C24  C25  C26
CONECT      O32    2 C16  H32
CONECT      O33    2 C17  H33
CONECT      O34    1 C15
CONECT      O35    1 C16
CONECT      O36    1 C17
CONECT      O37    2 C12  C21
CONECT      O38    2 C11  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 N30
CONECT      H32    1 O32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H33    1 O33
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    2SS             72
HETNAM     2SS (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-pr
HETNAM   2 2SS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d
HETNAM   3 2SS ihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      2SS    C29 H34 N2 O7

RESIDUE   2ST     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  C3'  SE   H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      SE     2 C2'  CA'
CONECT      CA'    4 SE  HA'1 HA'2 HA'3
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT     HO3'    1 O3'
END   
HET    2ST             40
HETNAM     2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN P
HETNAM   2 2ST HOSPHATE)
FORMUL      2ST    C11 H17 N2 O8 P1 Se1

RESIDUE   2SU     30
CONECT      F01    1 C10
CONECT      O02    2 C13  H1
CONECT      O03    1 C13
CONECT      N04    3 C11  C12  H2
CONECT      N05    3 C06  H3   H4
CONECT      C06    4 N05  C07  C10  C13
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C08  C11  C14
CONECT      C10    4 F01  C06  H8   H9
CONECT      C11    3 N04  C09  C15
CONECT      C12    3 N04  C08  H10
CONECT      C13    3 O02  O03  C06
CONECT      C14    3 C09  C16  H11
CONECT      C15    3 C11  C17  H12
CONECT      C16    3 C14  C17  H13
CONECT      C17    3 C15  C16  H14
CONECT      H1     1 O02
CONECT      H2     1 N04
CONECT      H3     1 N05
CONECT      H4     1 N05
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
END   
HET    2SU             30
HETNAM     2SU alpha-(fluoromethyl)-D-tryptophan
FORMUL      2SU    C12 H13 F1 N2 O2

RESIDUE   2SW     72
CONECT      C17    3 C16  C6   H1
CONECT      C16    3 C17  CL2  C15
CONECT      CL2    1 C16
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C14  C6   H4
CONECT      C6     3 C17  C13  C2
CONECT      C2     4 C6   C3   C1   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C21  C24  C5
CONECT      C21    4 C4   C23  H8   H9
CONECT      C23    3 C21  O3   O2
CONECT      O3     2 C23  H10
CONECT      O2     1 C23
CONECT      C24    4 C4   H11  H12  H13
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C18  C1
CONECT      C18    4 N1   C19  C20  H14
CONECT      C19    4 C18  C22  H15  H16
CONECT      C22    4 C19  H17  H18  H19
CONECT      C20    4 C18  S1   H20  H21
CONECT      C1     4 C2   N1   C7   H22
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H23
CONECT      C9     3 C8   C10  H24
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H25
CONECT      C12    3 C7   C11  H26
CONECT      S1     4 C20  O4   O5   C25
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C25    4 S1   C26  C27  C28
CONECT      C26    4 C25  H27  H28  H29
CONECT      C27    4 C25  H30  H31  H32
CONECT      C28    4 C25  H33  H34  H35
CONECT      H1     1 C17
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 O3
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C1
CONECT      H23    1 C8
CONECT      H24    1 C9
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C28
END   
HET    2SW             72
HETNAM     2SW [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5
HETNAM   2 2SW -(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopipe
HETNAM   3 2SW ridin-3-yl]acetic acid
FORMUL      2SW    C28 H35 Cl2 N1 O5 S1

RESIDUE   2SX     22
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C11
CONECT      O13    2 C12  H1
CONECT      C11    4 C12  C9   H2   H3
CONECT      C9     3 C11  C5   C8
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   BR1  C2
CONECT      BR1    1 C1
CONECT      C8     3 C9   N7   H5
CONECT      N7     3 C8   C6   H6
CONECT      C6     3 C5   N7   C3
CONECT      C3     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      H1     1 O13
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 N7
CONECT      H7     1 C3
CONECT      H8     1 C2
END   
HET    2SX             22
HETNAM     2SX (5-bromo-1H-indol-3-yl)acetic acid
FORMUL      2SX    C10 H8 Br1 N1 O2

RESIDUE   2SY     35
CONECT      CL2    1 C16
CONECT      C16    3 CL2  C13  C20
CONECT      C13    3 C16  C10  H1
CONECT      C20    3 C16  C17  H2
CONECT      C17    3 C20  C14  H3
CONECT      C14    3 C17  C10  H4
CONECT      C10    3 C13  C14  C6
CONECT      C6     4 C10  N2   H5   H6
CONECT      N2     3 C6   C5   C1
CONECT      C5     3 N2   C7   H7
CONECT      C7     3 C5   C11  C3
CONECT      C11    4 C7   C15  H8   H9
CONECT      C15    3 C11  O19  O18
CONECT      O19    1 C15
CONECT      O18    2 C15  H10
CONECT      C3     3 C7   C1   C8
CONECT      C1     3 N2   C3   C4
CONECT      C8     3 C3   C12  H11
CONECT      C12    3 C8   C9   H12
CONECT      C9     3 C12  C4   H13
CONECT      C4     3 C1   C9   H14
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C17
CONECT      H4     1 C14
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 O18
CONECT      H11    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C9
CONECT      H14    1 C4
END   
HET    2SY             35
HETNAM     2SY [1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
FORMUL      2SY    C17 H14 Cl1 N1 O2

RESIDUE   2SZ     70
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H5   H6
CONECT      C4     4 C3   N5   H7   H8
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 N5   C7   H10  H11
CONECT      C7     4 N2   C6   H12  H13
CONECT      C8     4 N5   C9   H14  H15
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N14  H18
CONECT      N14    2 C9   C13
CONECT      C15    2 C12  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C20  C24  C28
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  C38
CONECT      C26    3 C25  N27  H24
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  N29
CONECT      N29    3 C28  C30  C33
CONECT      C30    3 N29  N31  H25
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  C37
CONECT      C33    3 N29  C32  C34
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  H28
CONECT      C37    3 C32  C36  H29
CONECT      C38    3 C25  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  O41  H30
CONECT      O41    2 N40  H31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C30
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 N40
CONECT      H31    1 O41
END   
HET    2SZ             70
HETNAM     2SZ 6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylp
HETNAM   2 2SZ iperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridi
HETNAM   3 2SZ ne-3-carboxamide
FORMUL      2SZ    C32 H29 N7 O2

RESIDUE   2T0     30
CONECT      C1     3 C2   C6   O18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C52  C21
CONECT      C52    3 C4   C6   C10
CONECT      C6     3 C1   C52  H6
CONECT      P8     4 O18  O26  O27  O28
CONECT      C9     3 C10  S11  C20
CONECT      C10    3 C52  C9   N13
CONECT      S11    2 C9   C12
CONECT      C12    3 S11  N13  N14
CONECT      N13    2 C10  C12
CONECT      N14    3 C12 HN14 HN1A
CONECT      O18    2 C1   P8
CONECT      C20    4 C9   C21  H20  H7
CONECT      C21    4 C4   C20  H21  H9
CONECT      O26    2 P8  HO26
CONECT      O27    1 P8
CONECT      O28    2 P8  HO28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H20    1 C20
CONECT      H7     1 C20
CONECT      H21    1 C21
CONECT      H9     1 C21
xxCONECT     HO26    1 O26
xxCONECT     HO28    1 O28
END   
HET    2T0             30
HETNAM     2T0 2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihy
HETNAM   2 2T0 drogen phosphate
FORMUL      2T0    C11 H11 N2 O4 P1 S1

RESIDUE   2T1     47
CONECT      N1     3 C10  C14  C9
CONECT      N3     3 C13  C14  HN3
CONECT      C4     3 C5   C3   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C8   C11  C3   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C13    3 N3   C15  C17
CONECT      C15    3 C13  C21  C16
CONECT      C17    3 C13  C18  H17
CONECT      C21    3 C15  O3   O2
CONECT      O3     2 C21  HO3
CONECT      O2     1 C21
CONECT      C16    3 C15  C19  H16
CONECT      C19    3 C16  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C14    3 N1   N3   O1
CONECT      O1     1 C14
CONECT      C11    4 C7   C10  H11 H11A
CONECT      C9     4 N1   C8   H9   H9A
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C12    4 C4   F1   F3   F2
CONECT      F1     1 C12
CONECT      F3     1 C12
CONECT      F2     1 C12
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    2T1             47
HETNAM     2T1 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbon
HETNAM   2 2T1 yl)amino]benzoic acid
FORMUL      2T1    C20 H19 F3 N2 O3

RESIDUE   2T2     37
CONECT      O3     2 C2   H1
CONECT      C2     3 O3   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C5   H2   H3
CONECT      C5     3 C4   C22  C6
CONECT      C22    3 C5   C21  C17
CONECT      C21    3 C22  C20  H4
CONECT      C20    3 C21  C19  H5
CONECT      C19    3 C20  C18  H6
CONECT      C18    3 C19  C17  H7
CONECT      C17    3 C22  C18  N7
CONECT      N7     3 C17  C6   C8
CONECT      C6     3 C5   N7   H8
CONECT      C8     4 N7   C9   H9   H10
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H11
CONECT      C13    3 C14  C15  C12
CONECT      C15    2 C13  C16
CONECT      C16    2 C15  H12
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C12  C10  H14
CONECT      C10    3 C9   C11  H15
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C19
CONECT      H7     1 C18
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C10
END   
HET    2T2             37
HETNAM     2T2 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
FORMUL      2T2    C19 H15 N1 O2

RESIDUE   2T3     27
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   O41  C3
CONECT      O41    1 C4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O11  N1
CONECT      O11    1 C1
CONECT      N1     3 C1   C16  HN1
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    2T3             27
HETNAM     2T3 (2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID
FORMUL      2T3    C10 H11 N1 O5

RESIDUE   2T4     30
CONECT      C1     3 C2   C6   O14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   C9   S10
CONECT      C9     3 C6   C8   N12
CONECT      S10    2 C8   C11
CONECT      C11    3 S10  N12  N13
CONECT      N12    2 C9   C11
CONECT      N13    3 C11 HN13 HN1A
CONECT      O14    2 C1   C15
CONECT      C15    4 O14  P16  H15 H15A
CONECT      P16    4 C15  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H15    1 C15
CONECT     H15A    1 C15
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    2T4             30
HETNAM     2T4 {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl
HETNAM   2 2T4 }phosphonic acid
FORMUL      2T4    C11 H11 N2 O4 P1 S1

RESIDUE   2T5     28
CONECT      P1     4 O2   O3   O4   C5
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      C5     4 P1   O6   H5   H5A
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C9   C14  H13 H13A
CONECT      C14    3 C13  C15  S16
CONECT      C15    3 C8   C14  N18
CONECT      S16    2 C14  C17
CONECT      C17    3 S16  N18  H17
CONECT      N18    2 C15  C17
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
END   
HET    2T5             28
HETNAM     2T5 [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphoni
HETNAM   2 2T5 c acid
FORMUL      2T5    C11 H10 N1 O4 P1 S1

RESIDUE   2T6     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C16
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     3 C7   C9   S10
CONECT      C9     3 C2   C8   N12
CONECT      S10    2 C8   C11
CONECT      C11    3 S10  N12  H11
CONECT      N12    2 C9   C11
CONECT      O13    2 C3   C14
CONECT      C14    4 O13  P19  H14 H14A
CONECT      O15    1 P19
CONECT      C16    3 C6   N17  O18
CONECT      N17    3 C16 HN17 HN1A
CONECT      O18    1 C16
CONECT      P19    4 C14  O15  O20  O21
CONECT      O20    2 P19 HO20
CONECT      O21    2 P19 HO21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
xxCONECT     HO20    1 O20
xxCONECT     HO21    1 O21
END   
HET    2T6             32
HETNAM     2T6 {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]me
HETNAM   2 2T6 thyl}phosphonic acid
FORMUL      2T6    C12 H11 N2 O5 P1 S1

RESIDUE   2T7     41
CONECT      O25    1 N23
CONECT      N23    3 O25  O24  C20
CONECT      O24    1 N23
CONECT      C20    3 N23  C21  C17
CONECT      C21    3 C20  C18  H1
CONECT      C18    3 C21  C16  H2
CONECT      C16    3 C18  O19  C15
CONECT      O19    2 C16  C22
CONECT      C22    4 O19  H3   H4   H5
CONECT      C17    3 C20  C15  H6
CONECT      C15    3 C16  C17  C3
CONECT      C3     4 C15  N2   H7   H8
CONECT      N2     3 C3   C10  C7
CONECT      C10    3 N2   C5   C9
CONECT      C5     3 C10  C4   H9
CONECT      C4     3 C5   C1   H10
CONECT      C9     3 C10  C6   C8
CONECT      C6     3 C9   C1   H11
CONECT      C1     3 C4   C6   H12
CONECT      C8     3 C9   C7   C11
CONECT      C7     3 N2   C8   H13
CONECT      C11    4 C8   C12  H14  H15
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H16
CONECT      O14    1 C12
CONECT      H1     1 C21
CONECT      H2     1 C18
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C17
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 C1
CONECT      H13    1 C7
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 O13
END   
HET    2T7             41
HETNAM     2T7 [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
FORMUL      2T7    C18 H16 N2 O5

RESIDUE   2T8      8
CONECT      C      2 IR   O
CONECT      O      1 C
CONECT      CL1    1 IR
CONECT      CL2    1 IR
CONECT      O2     1 IR
CONECT      CL3    1 IR
CONECT      CL4    1 IR
END   
HET    2T8              8
HETNAM     2T8 carbonyl(tetrachloro)oxidoiridium
FORMUL      2T8    C1 Cl4 Ir1 O2

RESIDUE   2T9     55
CONECT      O33    1 N31
CONECT      N31    3 O33  O32  C6
CONECT      O32    1 N31
CONECT      C6     3 N31  C5   C7
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   C9
CONECT      C3     3 C4   C8   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H4   H5   H6
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   C22  C11
CONECT      C22    3 N10  C17  C21
CONECT      C17    3 C22  C12  C18
CONECT      C12    3 C17  C13  C11
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    3 C13  O16  O15
CONECT      O16    1 C14
CONECT      O15    2 C14  H11
CONECT      C11    3 N10  C12  H12
CONECT      C21    3 C22  C20  H13
CONECT      C20    3 C21  C19  C23
CONECT      C19    3 C20  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C23    3 C20  C30  C24
CONECT      C30    3 C23  C28  H16
CONECT      C28    3 C30  N29  C27
CONECT      N29    3 C28  H17  H18
CONECT      C27    3 C28  C25  H19
CONECT      C25    3 C27  N26  C24
CONECT      N26    3 C25  H20  H21
CONECT      C24    3 C23  C25  H22
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 O15
CONECT      H12    1 C11
CONECT      H13    1 C21
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C30
CONECT      H17    1 N29
CONECT      H18    1 N29
CONECT      H19    1 C27
CONECT      H20    1 N26
CONECT      H21    1 N26
CONECT      H22    1 C24
END   
HET    2T9             55
HETNAM     2T9 [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-i
HETNAM   2 2T9 ndol-3-yl]acetic acid
FORMUL      2T9    C24 H22 N4 O5

RESIDUE   2TA     73
CONECT      CAQ    4 CAR  NAP  H1   H2
CONECT      CAR    4 CAQ  CAS  H3   H4
CONECT      CAS    4 CAR  CAT  H5   H6
CONECT      CAT    4 CAS  NAP  H7   H8
CONECT      NAP    3 CAQ  CAT  CAO
CONECT      CAO    4 NAP  CAN  H10  H11
CONECT      CAN    4 CAO  OAM  H12  H13
CONECT      OAM    2 CAN  CAJ
CONECT      CAJ    3 OAM  CAK  CAI
CONECT      CAK    3 CAJ  CAL  H14
CONECT      CAL    3 CAK  CAG  H15
CONECT      CAI    3 CAJ  CAH  H16
CONECT      CAH    3 CAI  CAG  H17
CONECT      CAG    3 CAL  CAH  NAF
CONECT      NAF    3 CAG  C2   H18
CONECT      C2     3 NAF  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H19
CONECT      C5     3 C6   CAA  C4
CONECT      CAA    4 C5   H20  H21  H22
CONECT      C4     3 N3   C5   NAW
CONECT      NAW    3 C4   CAX  H23
CONECT      CAX    3 NAW  CBC  CAY
CONECT      CBC    3 CAX  CBB  H24
CONECT      CAY    3 CAX  CAZ  H25
CONECT      CAZ    3 CAY  CBA  H26
CONECT      CBA    3 CAZ  CBB  H27
CONECT      CBB    3 CBC  CBA  SBD
CONECT      SBD    4 CBB  OBJ  OBK  NBE
CONECT      OBJ    1 SBD
CONECT      OBK    1 SBD
CONECT      NBE    3 SBD  CBF  H28
CONECT      CBF    4 NBE  CBH  CBI  CBG
CONECT      CBH    4 CBF  H29  H30  H31
CONECT      CBI    4 CBF  H32  H33  H34
CONECT      CBG    4 CBF  H35  H36  H37
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAI
CONECT      H17    1 CAH
CONECT      H18    1 NAF
CONECT      H19    1 C6
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 NAW
CONECT      H24    1 CBC
CONECT      H25    1 CAY
CONECT      H26    1 CAZ
CONECT      H27    1 CBA
CONECT      H28    1 NBE
CONECT      H29    1 CBH
CONECT      H30    1 CBH
CONECT      H31    1 CBH
CONECT      H32    1 CBI
CONECT      H33    1 CBI
CONECT      H34    1 CBI
CONECT      H35    1 CBG
CONECT      H36    1 CBG
CONECT      H37    1 CBG
END   
HET    2TA             73
HETSYN     2TA Fedratinib
HETNAM     2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)eth
HETNAM   2 2TA oxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamid
HETNAM   3 2TA e
FORMUL      2TA    C27 H36 N6 O3 S1

RESIDUE   2TB     27
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O5     2 C5   HO5
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2TB             27
HETNAM     2TB 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
FORMUL      2TB    C6 H16 N2 O3 2+

RESIDUE   2TC     53
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    2 C2   N21
CONECT      N21    1 C21
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C43  C42
CONECT      C43    4 N4  H431 H432 H433
CONECT      C42    4 N4  H421 H422 H423
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51C H52C
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C62  O6   C61
CONECT      C62    4 C6  H621 H622 H623
CONECT      O6     2 C6   C11
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   CL7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  H10
CONECT      C1A    3 C61  C10  C11
CONECT      O11    1 C11
CONECT      C1B    4 C51  C12  H1B  H2B
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    1 C12
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      CL7    1 C7
CONECT      C11    3 O6   C1A  O11
CONECT      O1C    2 C1C  H1C
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H51    1 C51
CONECT      H1B    1 C1B
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H2B    1 C1B
CONECT      H1C    1 O1C
END   
HET    2TC             53
HETSYN     2TC 7-CHLOR-2-CYANO-ISO-TETRACYCLINE
HETNAM     2TC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O
HETNAM   2 2TC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8
HETNAM   3 2TC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH
HETNAM   4 2TC ALENE-2-CARBONITRILE
FORMUL      2TC    C22 H21 Cl1 N2 O7

RESIDUE   2TD     38
CONECT      O1     1 C2
CONECT      C2     3 O1   C1   C3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  H13 H13A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    2TD             38
HETNAM     2TD tridec-12-en-2-one
FORMUL      2TD    C13 H24 O1

RESIDUE   2TE     60
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C22    2 C23  C21
CONECT      C21    2 C22  C20
CONECT      C20    4 C21  C12  H20 H20A
CONECT      C12    4 C20  C24  O3   C9
CONECT      C24    4 C12  F2   F3   F1
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      F1     1 C24
CONECT      O3     2 C12  HO3
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   N1
CONECT      N1     3 C6   C2   C1
CONECT      C2     4 N1   C3   C13  H2
CONECT      C3     4 C2   N2   H3   H3A
CONECT      C13    2 C2   C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C1     4 N1   C4   H1   H1A
CONECT      C4     4 C1   N2   H4   H4A
CONECT      N2     3 C3   C4   S1
CONECT      S1     4 N2   O1   O2   C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     3 S1   C19  C16
CONECT      C19    3 C5   C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  N4   N3
CONECT      N4     3 C17  HN4 HN4A
CONECT      N3     2 C17  C16
CONECT      C16    3 C5   N3   H16
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H16    1 C16
END   
HET    2TE             60
HETNAM     2TE (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(pr
HETNAM   2 2TE op-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-
HETNAM   3 2TE 4-yn-2-ol
FORMUL      2TE    C24 H25 F3 N4 O3 S1

RESIDUE   2TF     56
CONECT      C19    3 C18  C5   H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  N4   N3
CONECT      N4     3 C17  H3   H4
CONECT      N3     2 C17  C16
CONECT      C16    3 N3   C5   H5
CONECT      C5     3 C19  C16  S1
CONECT      S1     4 C5   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C3   C4
CONECT      C3     4 N2   C2   H6   H7
CONECT      C2     4 C3   C13  N1   H8
CONECT      C13    2 C2   C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C14  H9   H10  H11
CONECT      C4     4 N2   C1   H12  H13
CONECT      C1     4 C4   N1   H14  H15
CONECT      N1     3 C2   C1   C6
CONECT      C6     3 N1   C11  C7
CONECT      C11    3 C6   C10  H16
CONECT      C10    3 C11  C9   H17
CONECT      C7     3 C6   C8   H18
CONECT      C8     3 C7   C9   H19
CONECT      C9     3 C10  C8   C12
CONECT      C12    4 C9   C21  O3   C20
CONECT      C21    4 C12  F2   F3   F1
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F1     1 C21
CONECT      O3     2 C12  H20
CONECT      C20    4 C12  O4   H21  H22
CONECT      O4     2 C20  H23
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C16
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 O3
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 O4
END   
HET    2TF             56
HETNAM     2TF (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(pr
HETNAM   2 2TF op-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoroprop
HETNAM   3 2TF ane-1,2-diol
FORMUL      2TF    C21 H23 F3 N4 O4 S1

RESIDUE   2TG     52
CONECT      C19    3 C18  C15  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  N4   N3
CONECT      N4     3 C17  H3   H4
CONECT      N3     2 C17  C16
CONECT      C16    3 N3   C15  H5
CONECT      C15    3 C19  C16  S2
CONECT      S2     4 C15  O2   O3   N2
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      N2     3 S2   C3   C4
CONECT      C3     4 N2   C2   H6   H7
CONECT      C2     4 C3   C5   N1   H8
CONECT      C5     2 C2   C6
CONECT      C6     2 C5   C7
CONECT      C7     4 C6   H9   H10  H11
CONECT      C4     4 N2   C1   H12  H13
CONECT      C1     4 C4   N1   H14  H15
CONECT      N1     3 C2   C1   C8
CONECT      C8     3 N1   C13  C9
CONECT      C13    3 C8   C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C9   C11  H19
CONECT      C11    3 C12  C10  S1
CONECT      S1     4 C11  C14  O1   N5
CONECT      C14    4 S1   F2   F3   F1
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      F1     1 C14
CONECT      O1     1 S1
CONECT      N5     2 S1   H21
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C16
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H21    1 N5
END   
HET    2TG             52
HETNAM     2TG 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)su
HETNAM   2 2TG lfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-am
HETNAM   3 2TG ine
FORMUL      2TG    C19 H20 F3 N5 O3 S2

RESIDUE   2TH     35
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C9   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C3   C9   H81  H82
CONECT      C9     4 C1   C8   N1   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O2   C11
CONECT      O2     1 C10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  S1   N2
CONECT      S1     2 C14  C15
CONECT      C15    3 S1   C16  CL1
CONECT      C16    3 C13  C15  H16
CONECT      CL1    1 C15
CONECT      N2     3 C11  C14  HN2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      HN2    1 N2
END   
HET    2TH             35
HETNAM     2TH 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL
HETNAM   2 2TH ]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      2TH    C16 H13 Cl1 N2 O2 S1

RESIDUE   2TI     55
CONECT      C02    4 C03  C08  N01  H1
CONECT      C03    3 C02  N05  O04
CONECT      C06    4 C07  N05  H2   H3
CONECT      C07    4 C06  H4   H5   H6
CONECT      C08    4 C02  C09  H7   H8
CONECT      C09    4 C08  P10  H9   H10
CONECT      C17    4 C18  P10  H11  H12
CONECT      C18    4 C17  C19  C22  H13
CONECT      C19    3 C18  O20  O21
CONECT      C22    4 C18  C23  H14  H15
CONECT      C23    4 C22  C24  H16  H17
CONECT      C24    3 C23  O25  O26
CONECT      C27    3 C28  N01  O29
CONECT      C28    4 C27  H18  H19  H20
CONECT      N01    3 C02  C27  H21
CONECT      N05    3 C03  C06  H22
CONECT      O04    1 C03
CONECT      O11    1 P10
CONECT      O12    2 P10  P13
CONECT      O14    2 P13  H23
CONECT      O15    1 P13
CONECT      O16    2 P13  H24
CONECT      O20    1 C19
CONECT      O21    2 C19  H25
CONECT      O25    2 C24  H26
CONECT      O26    1 C24
CONECT      O29    1 C27
CONECT      P10    4 C09  C17  O11  O12
CONECT      P13    4 O12  O14  O15  O16
CONECT      H1     1 C02
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 N01
CONECT      H22    1 N05
xxCONECT      H23    1 O14
xxCONECT      H24    1 O16
CONECT      H25    1 O21
CONECT      H26    1 O25
END   
HET    2TI             55
HETNAM     2TI (2~{S})-2-[[[(3~{R})-3-acetamido-4-(ethylamino)-4-oxida
HETNAM   2 2TI nylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentaned
HETNAM   3 2TI ioic acid
FORMUL      2TI    C14 H26 N2 O11 P2

RESIDUE   2TJ     53
CONECT      C11    4 N3   H1   H2   H25
CONECT      N3     3 C11  S2   H3
CONECT      S2     4 N3   O3   O4   C16
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C16    3 S2   C8   C7
CONECT      C8     3 C16  C9   H6
CONECT      C9     3 C8   C5   H7
CONECT      C7     3 C16  C6   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C9   C6   N1
CONECT      N1     3 C5   C2   C1
CONECT      C2     4 N1   C3   C17  H10
CONECT      C3     4 C2   N2   H11  H12
CONECT      C17    2 C2   C18
CONECT      C18    2 C17  C19
CONECT      C19    4 C18  H13  H14  H15
CONECT      C1     4 N1   C4   H16  H17
CONECT      C4     4 C1   N2   H18  H19
CONECT      N2     3 C3   C4   S1
CONECT      S1     4 N2   O1   O2   C10
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C10    3 S1   C12  C15
CONECT      C12    3 C10  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      C14    3 C13  N5   N4
CONECT      N5     3 C14  H22  H23
CONECT      N4     2 C14  C15
CONECT      C15    3 C10  N4   H24
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 N3
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 N5
CONECT      H23    1 N5
CONECT      H24    1 C15
CONECT      H25    1 C11
END   
HET    2TJ             53
HETNAM     2TJ 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-
HETNAM   2 2TJ 1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
FORMUL      2TJ    C19 H23 N5 O4 S2

RESIDUE   2TK     42
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  O14
CONECT      C04    3 C03  C05  O13
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  H8   H9
CONECT      C10    4 C09  C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      O13    2 C04  H17
CONECT      O14    2 C03  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  BR1
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C15  C19  H21
CONECT      BR1    1 C16
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 O13
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
END   
HET    2TK             42
HETNAM     2TK 2-(2-bromophenoxy)-5-hexylphenol
FORMUL      2TK    C18 H21 Br1 O2

RESIDUE   2TL     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    2TL             17
HETNAM     2TL D-allothreonine
FORMUL      2TL    C4 H9 N1 O3

RESIDUE   2TM     47
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N1   H8
CONECT      C5     3 C6   C4   H9
CONECT      C6     3 C5   N1   H10
CONECT      N1     3 C1'  C6   C2
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N4
CONECT      O3G    2 PG   H11
CONECT      PG     4 O3G  O1G  O2G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H12
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  C1
CONECT      O1B    2 PB   H13
CONECT      O2B    1 PB
CONECT      PA     4 O5'  O1A  O2A  C1
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      N4     3 C4   H15  H16
CONECT      O2     1 C2
CONECT      C1     4 PB   PA   H17  H18
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C5
CONECT      H10    1 C6
xxCONECT      H11    1 O3G
xxCONECT      H12    1 O2G
xxCONECT      H13    1 O1B
xxCONECT      H14    1 O2A
CONECT      H15    1 N4
CONECT      H16    1 N4
CONECT      H17    1 C1
CONECT      H18    1 C1
END   
HET    2TM             47
HETSYN     2TM CMPcPP
HETNAM     2TM 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]
HETNAM   2 2TM methyl}phosphoryl]cytidine
FORMUL      2TM    C10 H18 N3 O13 P3

RESIDUE   2TN     41
CONECT      O1     1 C11
CONECT      C11    3 O1   N2   C10
CONECT      N2     3 C11 HN21 HN22
CONECT      C10    4 C11  C7  H101 H102
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      O2     2 C4   C1
CONECT      C1     4 O2   C2   H11 H12A
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C12  HN1
CONECT      C12    4 N1   C14  C13  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    2TN             41
HETSYN     2TN ATENOLOL
HETNAM     2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANA
HETNAM   2 2TN MIDE
FORMUL      2TN    C14 H22 N2 O3

RESIDUE   2TO     58
CONECT      C17    3 C18  C16  H1
CONECT      C18    3 C17  C19  H2
CONECT      C19    3 C18  N6   N5
CONECT      N6     3 C19  H3   H4
CONECT      N5     2 C19  C20
CONECT      C20    3 N5   C16  H5
CONECT      C16    3 C17  C20  S1
CONECT      S1     4 C16  O2   O3   N3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N3     3 S1   C10  C9
CONECT      C10    4 N3   C11  H6   H7
CONECT      C11    4 C10  N2   H8   H9
CONECT      C9     4 N3   C8   H10  H11
CONECT      C8     4 C9   N2   H12  H13
CONECT      N2     3 C11  C8   C6
CONECT      C6     3 N2   N1   C5
CONECT      N1     2 C6   C3
CONECT      C3     3 N1   C1   H14
CONECT      C1     3 C3   C4   C2
CONECT      C4     4 C1   C21  C22  O1
CONECT      C21    4 C4   F2   F3   F1
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F1     1 C21
CONECT      C22    4 C4   F5   F6   F4
CONECT      F5     1 C22
CONECT      F6     1 C22
CONECT      F4     1 C22
CONECT      O1     2 C4   H15
CONECT      C2     3 C1   C5   H16
CONECT      C5     3 C6   C2   C7
CONECT      C7     3 C5   C15  C12
CONECT      C15    3 C7   C14  H17
CONECT      C14    3 C15  C13  H18
CONECT      C13    3 C14  N4   H19
CONECT      N4     2 C13  C12
CONECT      C12    3 C7   N4   H20
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 N6
CONECT      H4     1 N6
CONECT      H5     1 C20
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C3
CONECT      H15    1 O1
CONECT      H16    1 C2
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C12
END   
HET    2TO             58
HETNAM     2TO 2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-
HETNAM   2 2TO 3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
FORMUL      2TO    C22 H20 F6 N6 O3 S1

RESIDUE   2TP     46
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4'  O4'  H4'
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    2 P1   HO2
CONECT      O13    1 P1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   HO1
CONECT      O22    1 P2
CONECT      O23    2 P2   HO3
CONECT      O4'    2 N4'  H4
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4'    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4     1 O4'
xxCONECT      HO1    1 O21
xxCONECT      HO2    1 O12
xxCONECT      HO3    1 O23
END   
HET    2TP             46
HETNAM     2TP 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-
HETNAM   2 2TP 4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN
HETNAM   3 2TP  DIPHOSPHATE
FORMUL      2TP    C12 H19 N4 O8 P2 S1 1+

RESIDUE   2TQ     20
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      CG     4 CB   CD   H5   H6
CONECT      CD     4 CG   N    CAF  H7
CONECT      N      3 CA   CD   CAH
CONECT      CAH    3 N    OAB  CAF
CONECT      OAB    1 CAH
CONECT      CAF    4 CD   CAH  H8   H9
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 CD
CONECT      H8     1 CAF
CONECT      H9     1 CAF
END   
HET    2TQ             20
HETNAM     2TQ (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic a
HETNAM   2 2TQ cid
FORMUL      2TQ    C7 H9 N1 O3

RESIDUE   2TR     50
CONECT      C4     3 C6   N2   O5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   N28
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C13  C11  C9
CONECT      C13    3 C10  C14  C18
CONECT      C17    3 C20  C16  C18
CONECT      C20    4 C17  C21  C24  C26
CONECT      C21    4 C20  C22  H2   H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      C24    4 C20  C23  H6   H7
CONECT      C26    4 C20  N27  H8   H9
CONECT      C1     4 N2   H10  H11  H12
CONECT      C11    3 C6   C10  F12
CONECT      C14    3 C13  N15  H13
CONECT      C16    3 C17  N15  N27
CONECT      C18    3 C13  C17 CL19
CONECT      C23    4 C22  C24  O25  H14
CONECT      C3     4 N2   H15  H16  H17
CONECT      C9     3 C8   C10  H18
CONECT      F12    1 C11
CONECT      N15    2 C14  C16
CONECT      N2     3 C4   C1   C3
CONECT      N27    3 C26  C16  H19
CONECT      N28    3 C7   H20  H21
CONECT      O25    2 C23  H22
CONECT      O5     1 C4
CONECT     CL19    1 C18
CONECT      H1     1 C8
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C14
CONECT      H14    1 C23
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C9
CONECT      H19    1 N27
CONECT      H20    1 N28
CONECT      H21    1 N28
CONECT      H22    1 O25
END   
HET    2TR             50
HETNAM     2TR 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospi
HETNAM   2 2TR ro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fl
HETNAM   3 2TR uoro-N,N-dimethylbenzamide
FORMUL      2TR    C20 H22 Cl1 F1 N4 O2

RESIDUE   2TS     75
CONECT      C1     4 S19  C55  H1   H1A
CONECT      S19    4 C1   O27  O28  N29
CONECT      C55    3 C1   C50  C54
CONECT      C50    3 C55  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C55  C53  H54
CONECT      O27    1 S19
CONECT      O28    1 S19
CONECT      N29    3 S19  C28 HN29
CONECT      C28    4 N29  C42  C27  H28
CONECT      C42    4 C28  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  N45  H44 H44A
CONECT      N45    3 C44  C34 HN45
CONECT      C34    3 N45  N39  N38
CONECT      N39    3 C34 HN39 HN3C
CONECT      N38    2 C34 HN38
CONECT      C27    3 C28  O38  N25
CONECT      O38    1 C27
CONECT      N25    3 C27  C26  C24
CONECT      C26    4 N25  C21  C22  H26
CONECT      C21    3 C26  O39  N19
CONECT      O39    1 C21
CONECT      C22    4 C26  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 N25  C23  H24 H24A
CONECT      N19    3 C21  C10 HN19
CONECT      C10    4 N19  C6   H10 H10A
CONECT      C6     3 C10  C5   C7
CONECT      C5     3 C6   C32  C4
CONECT      C32    4 C5   N33  H32 H32A
CONECT      N33    3 C32 HN33 HN3A
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C7
CONECT      CL1    1 C2
CONECT      C7     3 C6   C2   H7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     HN29    1 N29
CONECT      H28    1 C28
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     HN45    1 N45
CONECT     HN39    1 N39
CONECT     HN3C    1 N39
CONECT     HN38    1 N38
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN19    1 N19
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
END   
HET    2TS             75
HETSYN     2TS (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pen
HETSYN   2 2TS tanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-ch
HETSYN   3 2TS loro-benzylamide
HETNAM     2TS (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R
HETNAM   2 2TS )-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentan
HETNAM   3 2TS oyl]pyrrolidine-2-carboxamide
FORMUL      2TS    C26 H36 Cl1 N7 O4 S1

RESIDUE   2TT     36
CONECT      C7     3 C2   C6   C8
CONECT      C2     3 C7   CL1  C3
CONECT      C4     3 C3   C5   H1
CONECT      C6     3 C7   C5   H2
CONECT      CL1    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C4   C6   H4
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H5
CONECT      C11    3 N10  C12  C22
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  N14  H7
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  C22
CONECT      N16    3 C15  C17  H8
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C21  H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C19  C20  H12  H13
CONECT      C22    3 C11  C15  H14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
END   
HET    2TT             36
HETNAM     2TT 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}
HETNAM   2 2TT benzamide
FORMUL      2TT    C16 H14 Cl1 N3 O2

RESIDUE   2TU     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    2TU             29
HETSYN     2TU 2-thiouridine
HETNAM     2TU 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-
HETNAM   2 2TU 4(1H)-one
FORMUL      2TU    C9 H12 N2 O5 S1

RESIDUE   2TV     32
CONECT      CAB    4 CAP  H1   H2   H3
CONECT      CAP    3 CAB  OAD  OAN
CONECT      OAD    1 CAP
CONECT      OAN    2 CAP  CAI
CONECT      CAI    3 OAN  CAR  H4
CONECT      CAR    3 CAI  CAJ  CAS
CONECT      CAJ    4 CAR  SAO  H7   H8
CONECT      SAO    2 CAJ  CAU
CONECT      CAS    3 CAR  CAQ  NAL
CONECT      CAQ    3 CAS  OAF  OAE
CONECT      OAF    1 CAQ
CONECT      OAE    2 CAQ  H9
CONECT      NAL    2 CAS  CAU
CONECT      CAU    4 SAO  NAL  CAV  H10
CONECT      CAV    4 CAU  NAK  CAT  H11
CONECT      NAK    3 CAV  CAH  H12
CONECT      CAH    3 NAK  OAC  H13
CONECT      OAC    1 CAH
CONECT      CAT    3 CAV  OAG  H14
CONECT      OAG    1 CAT
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 OAE
CONECT      H10    1 CAU
CONECT      H11    1 CAV
CONECT      H12    1 NAK
CONECT      H13    1 CAH
CONECT      H14    1 CAT
CONECT      H4     1 CAI
END   
HET    2TV             32
HETSYN     2TV N-formyl 7-aminocephalosporanic acid, bound form
HETNAM     2TV (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylami
HETNAM   2 2TV no)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxyli
HETNAM   3 2TV c acid
FORMUL      2TV    C11 H12 N2 O6 S1

RESIDUE   2TW     68
CONECT      C14    3 C13  C9   H1
CONECT      C13    3 C14  CL2  C12
CONECT      CL2    1 C13
CONECT      C12    3 C13  C11  H2
CONECT      C11    3 C12  C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C9     3 C14  C10  C8
CONECT      C8     4 C9   O1   C7   H5
CONECT      O1     2 C8   C23
CONECT      C23    4 O1   C25  C24  H6
CONECT      C25    4 C23  C26  H7   H8
CONECT      C26    3 C25  O4   O3
CONECT      O4     1 C26
CONECT      O3     2 C26  H9
CONECT      C24    3 C23  O2   N1
CONECT      O2     1 C24
CONECT      N1     3 C24  C15  C7
CONECT      C15    4 N1   C16  C17  H10
CONECT      C16    4 C15  C22  C27  H11
CONECT      C22    4 C16  C27  H12  H13
CONECT      C27    4 C16  C22  H14  H15
CONECT      C17    4 C15  S1   H16  H17
CONECT      S1     4 C17  O5   O6   C18
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C18    4 S1   C20  C21  C19
CONECT      C20    4 C18  H18  H19  H20
CONECT      C21    4 C18  H21  H22  H23
CONECT      C19    4 C18  H24  H25  H26
CONECT      C7     4 C8   N1   C5   H27
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      C2     3 C3   CL1  C1
CONECT      CL1    1 C2
CONECT      C1     3 C2   C6   H30
CONECT      C6     3 C5   C1   H31
CONECT      H1     1 C14
CONECT      H2     1 C12
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C8
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 O3
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C7
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C1
CONECT      H31    1 C6
END   
HET    2TW             68
HETNAM     2TW [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropy
HETNAM   2 2TW lethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorp
HETNAM   3 2TW holin-2-yl]acetic acid
FORMUL      2TW    C27 H31 Cl2 N1 O6 S1

RESIDUE   2TX     81
CONECT      CBA    4 CAY  H1   H2   H3
CONECT      CAY    4 CBA  CBB  OAZ  CAX
CONECT      CBB    4 CAY  H4   H5   H6
CONECT      OAZ    2 CAY  CAX
CONECT      CAX    4 CAY  OAZ  CAW  H7
CONECT      CAW    4 CAX  CAV  H8   H9
CONECT      CAV    4 CAW  CAT  H10  H11
CONECT      CAT    3 CAV  CAU  CAS
CONECT      CAU    4 CAT  H13  H14  H15
CONECT      CAS    3 CAT  CAR  H16
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAO  H20  H21
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAP    4 CAO  H22  H23  H24
CONECT      CAN    3 CAO  CAM  H25
CONECT      CAM    4 CAN  CAL  H26  H27
CONECT      CAL    4 CAM  CAK  H28  H29
CONECT      CAK    3 CAL  CAJ  H30
CONECT      CAJ    3 CAK  CBC  CAI
CONECT      CBC    4 CAJ  H33  H34  H35
CONECT      CAI    4 CAJ  CAH  H36  H37
CONECT      CAH    4 CAI  CAG  H38  H39
CONECT      CAG    3 CAH  CAF  H40
CONECT      CAF    3 CAG  CBD  CAE
CONECT      CBD    4 CAF  H41  H42  H43
CONECT      CAE    4 CAF  CAD  H44  H45
CONECT      CAD    4 CAE  CAC  H46  H47
CONECT      CAC    3 CAD  CAB  H48
CONECT      CAB    3 CAC  CBE  CAA
CONECT      CBE    4 CAB  H51  H52  H53
CONECT      CAA    4 CAB  H54  H55  H56
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CBB
CONECT      H5     1 CBB
CONECT      H6     1 CBB
CONECT      H7     1 CAX
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAN
CONECT      H26    1 CAM
CONECT      H27    1 CAM
CONECT      H28    1 CAL
CONECT      H29    1 CAL
CONECT      H30    1 CAK
CONECT      H33    1 CBC
CONECT      H34    1 CBC
CONECT      H35    1 CBC
CONECT      H36    1 CAI
CONECT      H37    1 CAI
CONECT      H38    1 CAH
CONECT      H39    1 CAH
CONECT      H40    1 CAG
CONECT      H41    1 CBD
CONECT      H42    1 CBD
CONECT      H43    1 CBD
CONECT      H44    1 CAE
CONECT      H45    1 CAE
CONECT      H46    1 CAD
CONECT      H47    1 CAD
CONECT      H48    1 CAC
CONECT      H51    1 CBE
CONECT      H52    1 CBE
CONECT      H53    1 CBE
CONECT      H54    1 CAA
CONECT      H55    1 CAA
CONECT      H56    1 CAA
END   
HET    2TX             81
HETSYN     2TX 2,3-Oxidosqualene
HETNAM     2TX (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-penta
HETNAM   2 2TX methylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
FORMUL      2TX    C30 H50 O1

RESIDUE   2TY     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OX1  CE1
CONECT      OX1    2 CD1  HX1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NX1  CZ
CONECT      NX1    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C1'    3 C6'  C2'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     3 NX1  C2   H1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HX1    1 OX1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HXT    1 OXT
END   
HET    2TY             41
HETNAM     2TY 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE
FORMUL      2TY    C17 H18 N2 O4

RESIDUE   2TZ     67
CONECT      C17    3 C16  C6   H1
CONECT      C16    3 C17  CL2  C15
CONECT      CL2    1 C16
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C14  C6   H4
CONECT      C6     3 C17  C13  C19
CONECT      C19    4 C6   O6   C26  H5
CONECT      O6     2 C19  C4
CONECT      C4     4 O6   C21  C5   H6
CONECT      C21    4 C4   C23  H7   H8
CONECT      C23    3 C21  O3   O2
CONECT      O3     2 C23  H9
CONECT      O2     1 C23
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C18  C26
CONECT      C18    4 N1   C20  C1   H10
CONECT      C20    4 C18  S1   H11  H12
CONECT      C26    4 C19  N1   C7   H13
CONECT      C7     3 C26  C8   C12
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C7   C11  H17
CONECT      S1     4 C20  O4   O5   C3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C3     4 S1   C22  C24  C25
CONECT      C1     4 C18  C2   H18  H19
CONECT      C2     4 C1   H20  H21  H22
CONECT      C22    4 C3   H23  H24  H25
CONECT      C24    4 C3   H26  H27  H28
CONECT      C25    4 C3   H29  H30  H31
CONECT      H1     1 C17
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C19
CONECT      H6     1 C4
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 O3
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C26
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C25
END   
HET    2TZ             67
HETNAM     2TZ [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6
HETNAM   2 2TZ -(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-y
HETNAM   3 2TZ l]acetic acid
FORMUL      2TZ    C26 H31 Cl2 N1 O6 S1

RESIDUE   2U0     82
CONECT      C10    3 C9   C4   H1
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   H3
CONECT      C6     3 C7   C4   H4
CONECT      C4     3 C10  C6   C3
CONECT      C3     4 C4   C5   C2   H5
CONECT      C5     4 C3   C18  H6   H7
CONECT      C2     4 C3   C1   N1   H8
CONECT      C1     3 C2   C25  C21
CONECT      C25    3 C1   C24  H9
CONECT      C24    3 C25  F1   C23
CONECT      F1     1 C24
CONECT      C23    3 C24  CL2  C22
CONECT      CL2    1 C23
CONECT      C22    3 C23  C21  H10
CONECT      C21    3 C1   C22  H11
CONECT      N1     3 C2   C11  C17
CONECT      C11    4 N1   C12  C13  H12
CONECT      C12    4 C11  C27  C28  H13
CONECT      C27    4 C12  C28  H14  H15
CONECT      C28    4 C12  C27  H16  H17
CONECT      C13    4 C11  S1   H18  H19
CONECT      S1     4 C13  O2   O3   C14
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C14    4 S1   C16  C29  C15
CONECT      C16    4 C14  H20  H21  H22
CONECT      C29    4 C14  H23  H24  H25
CONECT      C15    4 C14  H26  H27  H28
CONECT      C17    3 N1   O1   C18
CONECT      O1     1 C17
CONECT      C18    4 C5   C17  C26  C19
CONECT      C26    4 C18  H29  H30  H31
CONECT      C19    4 C18  C20  H32  H33
CONECT      C20    3 C19  S2   N2
CONECT      S2     2 C20  C31
CONECT      N2     2 C20  C30
CONECT      C30    3 N2   C31  H34
CONECT      C31    3 S2   C30  C32
CONECT      C32    4 C31  C33  H35  H36
CONECT      C33    3 C32  O5   O4
CONECT      O5     1 C33
CONECT      O4     2 C33  H37
CONECT      H1     1 C10
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C2
CONECT      H9     1 C25
CONECT      H10    1 C22
CONECT      H11    1 C21
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C30
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 O4
END   
HET    2U0             82
HETNAM     2U0 (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclop
HETNAM   2 2U0 ropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophen
HETNAM   3 2U0 yl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-
HETNAM   4 2U0 yl)acetic acid
FORMUL      2U0    C33 H37 Cl2 F1 N2 O5 S2

RESIDUE   2U1     80
CONECT      C11    3 C10  C6   H1
CONECT      C10    3 C11  CL1  C9
CONECT      CL1    1 C10
CONECT      C9     3 C10  C8   H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C11  C7   C2
CONECT      C2     4 C6   O1   C1   H5
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C22  C23  C4
CONECT      C22    4 C3   C24  H6   H7
CONECT      C24    3 C22  C25  N2
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C26  C29  C28
CONECT      C29    3 C27  O4   O3
CONECT      O4     1 C29
CONECT      O3     2 C29  H10
CONECT      C28    3 C27  N2   H11
CONECT      N2     2 C24  C28
CONECT      C23    4 C3   H12  H13  H14
CONECT      C4     3 C3   O2   N1
CONECT      O2     1 C4
CONECT      N1     3 C4   C17  C1
CONECT      C17    4 N1   C18  C19  H15
CONECT      C18    4 C17  C20  C21  H16
CONECT      C20    4 C18  C21  H17  H18
CONECT      C21    4 C18  C20  H19  H20
CONECT      C19    4 C17  S1   H21  H22
CONECT      S1     4 C19  O5   O6   C30
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C30    4 S1   C32  C33  C31
CONECT      C32    4 C30  H23  H24  H25
CONECT      C33    4 C30  H26  H27  H28
CONECT      C31    4 C30  H29  H30  H31
CONECT      C1     4 C2   N1   C5   H32
CONECT      C5     3 C1   C12  C16
CONECT      C12    3 C5   C13  H33
CONECT      C13    3 C12  C14  H34
CONECT      C14    3 C13  CL2  C15
CONECT      CL2    1 C14
CONECT      C15    3 C14  C16  H35
CONECT      C16    3 C5   C15  H36
CONECT      H1     1 C11
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C2
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 O3
CONECT      H11    1 C28
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C1
CONECT      H33    1 C12
CONECT      H34    1 C13
CONECT      H35    1 C15
CONECT      H36    1 C16
END   
HET    2U1             80
HETNAM     2U1 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopr
HETNAM   2 2U1 opylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-meth
HETNAM   3 2U1 yl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic aci
HETNAM   4 2U1 d
FORMUL      2U1    C33 H36 Cl2 N2 O6 S1

RESIDUE   2U2     57
CONECT      C3     3 C2   S4   H1
CONECT      C2     3 C3   C6   N1
CONECT      C5     3 N1   N9   S4
CONECT      C12    3 C11  C13  H2
CONECT      C15    3 C14  N16  H3
CONECT      C14    3 C15  C13  O19
CONECT      C11    3 C12  C10  N16
CONECT      C13    3 C12  C14  O17
CONECT      C23    3 C22  O27  H4
CONECT      C6     3 C2   C20  N7
CONECT      C29    3 C34  C30  N24
CONECT      C20    3 C6   N21  O28
CONECT      C34    3 C29  O36  O35
CONECT      C32    3 C31  O33  O37
CONECT      C10    4 C11  O8   H5   H6
CONECT      C30    4 C29  C31  H7   H8
CONECT      C31    4 C32  C30  H9   H10
CONECT      C26    4 C22  O25  H11  H12
CONECT      C22    4 C23  C26  N21  H13
CONECT      N1     2 C2   C5
CONECT      N7     2 C6   O8
CONECT      N24    2 C29  O25
CONECT      N16    3 C15  C11  O18
CONECT      N9     3 C5   H14  H15
CONECT      N21    3 C20  C22  H16
CONECT      O36    1 C34
CONECT      O33    1 C32
CONECT      O17    1 C13
CONECT      O27    1 C23
CONECT      O28    1 C20
CONECT      O35    2 C34  H17
CONECT      O37    2 C32  H18
CONECT      O19    2 C14  H19
CONECT      O18    2 N16  H20
CONECT      O8     2 C10  N7
CONECT      O25    2 C26  N24
CONECT      S4     2 C3   C5
CONECT      H1     1 C3
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C23
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C22
CONECT      H14    1 N9
CONECT      H15    1 N9
CONECT      H16    1 N21
CONECT      H17    1 O35
CONECT      H18    1 O37
CONECT      H19    1 O19
CONECT      H20    1 O18
END   
HET    2U2             57
HETNAM     2U2 (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-
HETNAM   2 2U2 {[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]
HETNAM   3 2U2 imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic 
HETNAM   4 2U2 acid
FORMUL      2U2    C19 H20 N6 O11 S1

RESIDUE   2U3     56
CONECT      N      3 CA   C10  H1
CONECT      CA     4 N    C    C2   H2
CONECT      C      4 CA   O    H3   H4
CONECT      O      2 C    H5
CONECT      N1     3 C2   O15  H6
CONECT      C2     4 CA   N1   C13  C14
CONECT      N3     2 C4   C7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   S6   H7
CONECT      S6     2 C5   C7
CONECT      C7     3 N3   S6   N8
CONECT      N8     3 C7   H8   H9
CONECT      C9     3 C4   C10  N11
CONECT      C10    3 N    C9   O12
CONECT      N11    2 C9   O20
CONECT      O12    1 C10
CONECT      C13    4 C2   H10  H11  H12
CONECT      C14    4 C2   H13  H14  H15
CONECT      O15    2 N1   S16
CONECT      S16    4 O15  O17  O18  O19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      O19    2 S16  H22
CONECT      O20    2 N11  C21
CONECT      C21    4 O20  C22  H16  H17
CONECT      C22    3 C21  N23  C27
CONECT      N23    3 C22  C24  O28
CONECT      C24    3 N23  C25  H18
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C22  C26  H19
CONECT      O28    2 N23  H20
CONECT      O29    1 C26
CONECT      O30    2 C25  H21
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 O
CONECT      H6     1 N1
CONECT      H7     1 C5
CONECT      H8     1 N8
CONECT      H9     1 N8
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C24
CONECT      H19    1 C27
CONECT      H20    1 O28
CONECT      H21    1 O30
CONECT      H22    1 O19
END   
HET    2U3             56
HETNAM     2U3 (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-
HETNAM   2 2U3 oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hy
HETNAM   3 2U3 droxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
FORMUL      2U3    C16 H22 N6 O10 S2

RESIDUE   2U4     70
CONECT      C41    3 C40  C44  H1
CONECT      C42    3 C39  C43  H2
CONECT      C7     3 C8   S6   H3
CONECT      C40    3 C41  C39  C35
CONECT      C39    3 C42  C40  C36
CONECT      C44    3 C41  C43  O45
CONECT      C43    3 C42  C44  O46
CONECT      C8     3 C7   C12  N9
CONECT      C10    3 N9   N11  S6
CONECT      C35    3 C40  N34  O37
CONECT      C36    3 C39  N34  O38
CONECT      C25    3 C24  O29  H4
CONECT      C12    3 C8   C13  N14
CONECT      C1     3 C30  C2   N26
CONECT      C13    3 C12  N23  O22
CONECT      C30    3 C1   O31  O32
CONECT      C4     3 C3   O33  O5
CONECT      C17    3 C16  O20  O21
CONECT      C18    4 C16  H5   H6   H7
CONECT      C19    4 C16  H8   H9   H10
CONECT      C2     4 C1   C3   H11  H12
CONECT      C28    4 C24  O27  H13  H14
CONECT      C24    4 C25  C28  N23  H15
CONECT      C3     4 C4   C2   N34  H16
CONECT      C16    4 C17  C18  C19  O15
CONECT      N9     2 C8   C10
CONECT      N14    2 C12  O15
CONECT      N26    2 C1   O27
CONECT      N34    3 C35  C36  C3
CONECT      N11    3 C10  H17  H18
CONECT      N23    3 C13  C24  H19
CONECT      O31    2 C30  H20
CONECT      O33    2 C4   H21
CONECT      O20    2 C17  H22
CONECT      O37    1 C35
CONECT      O38    1 C36
CONECT      O29    1 C25
CONECT      O22    1 C13
CONECT      O32    1 C30
CONECT      O5     1 C4
CONECT      O21    1 C17
CONECT      O45    2 C44  H23
CONECT      O46    2 C43  H24
CONECT      O27    2 C28  N26
CONECT      O15    2 C16  N14
CONECT      S6     2 C7   C10
CONECT      H1     1 C41
CONECT      H2     1 C42
CONECT      H3     1 C7
CONECT      H4     1 C25
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C24
CONECT      H16    1 C3
CONECT      H17    1 N11
CONECT      H18    1 N11
CONECT      H19    1 N23
CONECT      H20    1 O31
CONECT      H21    1 O33
CONECT      H22    1 O20
CONECT      H23    1 O45
CONECT      H24    1 O46
END   
HET    2U4             70
HETNAM     2U4 (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-di
HETNAM   2 2U4 hydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formy
HETNAM   3 2U4 l-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11
HETNAM   4 2U4 -diene-2,12,14-tricarboxylic acid
FORMUL      2U4    C25 H24 N6 O14 S1

RESIDUE   2U5     82
CONECT      C12    3 C11  C7   H1
CONECT      C11    3 C12  CL1  C10
CONECT      CL1    1 C11
CONECT      C10    3 C11  C9   H2
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C12  C8   C2
CONECT      C2     4 C7   C3   C1   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C16  C34  C5
CONECT      C16    4 C4   C26  H8   H9
CONECT      C26    3 C16  C27  N2
CONECT      C27    3 C26  C28  H10
CONECT      C28    3 C27  C29  H11
CONECT      C29    3 C28  C31  C30
CONECT      C31    3 C29  O3   O2
CONECT      O3     2 C31  H12
CONECT      O2     1 C31
CONECT      C30    3 C29  N2   H13
CONECT      N2     2 C26  C30
CONECT      C34    4 C4   H14  H15  H16
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C13  C1
CONECT      C13    4 N1   C14  C15  H17
CONECT      C14    4 C13  C32  C33  H18
CONECT      C32    4 C14  C33  H19  H20
CONECT      C33    4 C14  C32  H21  H22
CONECT      C15    4 C13  S1   H23  H24
CONECT      S1     4 C15  O4   O5   C22
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C22    4 S1   C24  C25  C23
CONECT      C24    4 C22  H25  H26  H27
CONECT      C25    4 C22  H28  H29  H30
CONECT      C23    4 C22  H31  H32  H33
CONECT      C1     4 C2   N1   C6   H34
CONECT      C6     3 C1   C17  C21
CONECT      C17    3 C6   C18  H35
CONECT      C18    3 C17  C19  H36
CONECT      C19    3 C18  CL2  C20
CONECT      CL2    1 C19
CONECT      C20    3 C19  C21  H37
CONECT      C21    3 C6   C20  H38
CONECT      H1     1 C12
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 O3
CONECT      H13    1 C30
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C1
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C20
CONECT      H38    1 C21
END   
HET    2U5             82
HETNAM     2U5 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopr
HETNAM   2 2U5 opylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-meth
HETNAM   3 2U5 yl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic aci
HETNAM   4 2U5 d
FORMUL      2U5    C34 H38 Cl2 N2 O5 S1

RESIDUE   2U6     80
CONECT      C11    3 C10  C6   H1
CONECT      C10    3 C11  CL1  C9
CONECT      CL1    1 C10
CONECT      C9     3 C10  C8   H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C11  C7   C2
CONECT      C2     4 C6   O1   C1   H5
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C22  C23  C4
CONECT      C22    4 C3   C24  H6   H7
CONECT      C24    3 C22  C25  N2
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C26  C29  C28
CONECT      C29    3 C27  O4   O3
CONECT      O4     2 C29  H10
CONECT      O3     1 C29
CONECT      C28    3 C27  N2   H11
CONECT      N2     2 C24  C28
CONECT      C23    4 C3   H12  H13  H14
CONECT      C4     3 C3   O2   N1
CONECT      O2     1 C4
CONECT      N1     3 C4   C17  C1
CONECT      C17    4 N1   C18  C19  H15
CONECT      C18    4 C17  C20  C21  H16
CONECT      C20    4 C18  C21  H17  H18
CONECT      C21    4 C18  C20  H19  H20
CONECT      C19    4 C17  S1   H21  H22
CONECT      S1     4 C19  O5   O6   C30
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C30    4 S1   C32  C33  C31
CONECT      C32    4 C30  H23  H24  H25
CONECT      C33    4 C30  H26  H27  H28
CONECT      C31    4 C30  H29  H30  H31
CONECT      C1     4 C2   N1   C5   H32
CONECT      C5     3 C1   C12  C16
CONECT      C12    3 C5   C13  H33
CONECT      C13    3 C12  C14  H34
CONECT      C14    3 C13  CL2  C15
CONECT      CL2    1 C14
CONECT      C15    3 C14  C16  H35
CONECT      C16    3 C5   C15  H36
CONECT      H1     1 C11
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C2
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 O4
CONECT      H11    1 C28
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C1
CONECT      H33    1 C12
CONECT      H34    1 C13
CONECT      H35    1 C15
CONECT      H36    1 C16
END   
HET    2U6             80
HETNAM     2U6 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopr
HETNAM   2 2U6 opylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-meth
HETNAM   3 2U6 yl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic aci
HETNAM   4 2U6 d
FORMUL      2U6    C33 H36 Cl2 N2 O6 S1

RESIDUE   2U7     67
CONECT      C16    3 C15  C6   H1
CONECT      C15    3 C16  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C13  H2
CONECT      C13    3 C14  C12  H3
CONECT      C12    3 C13  C6   H4
CONECT      C6     3 C16  C12  C2
CONECT      C2     4 C6   O1   C1   H5
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C22  C4   H6
CONECT      C22    4 C3   C23  H7   H8
CONECT      C23    3 C22  O4   O3
CONECT      O4     2 C23  H9
CONECT      O3     1 C23
CONECT      C4     3 C3   O2   N1
CONECT      O2     1 C4
CONECT      N1     3 C4   C17  C1
CONECT      C17    4 N1   C19  C18  H10
CONECT      C19    4 C17  C21  H11  H12
CONECT      C21    4 C19  H13  H14  H15
CONECT      C18    4 C17  S1   H16  H17
CONECT      S1     4 C18  O5   O6   C20
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C20    4 S1   C25  C26  C24
CONECT      C25    4 C20  H18  H19  H20
CONECT      C26    4 C20  H21  H22  H23
CONECT      C24    4 C20  H24  H25  H26
CONECT      C1     4 C2   N1   C5   H27
CONECT      C5     3 C1   C7   C11
CONECT      C7     3 C5   C8   H28
CONECT      C8     3 C7   C9   H29
CONECT      C9     3 C8   CL1  C10
CONECT      CL1    1 C9
CONECT      C10    3 C9   C11  H30
CONECT      C11    3 C5   C10  H31
CONECT      H1     1 C16
CONECT      H2     1 C14
CONECT      H3     1 C13
CONECT      H4     1 C12
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 O4
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C1
CONECT      H28    1 C7
CONECT      H29    1 C8
CONECT      H30    1 C10
CONECT      H31    1 C11
END   
HET    2U7             67
HETNAM     2U7 [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6
HETNAM   2 2U7 -(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-y
HETNAM   3 2U7 l]acetic acid
FORMUL      2U7    C26 H31 Cl2 N1 O6 S1

RESIDUE   2U8     46
CONECT      C1     3 C2   C3   C4
CONECT      N1     3 C14  C17  C18
CONECT      O1     2 C10  H1
CONECT      C2     3 C1   C5   H2
CONECT      O2     1 C18
CONECT      C3     3 C1   C7   H3
CONECT      O3     2 C18  C19
CONECT      C4     2 C1   C9
CONECT      C5     3 C2   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C3   C6   C8
CONECT      C8     4 C7   H6   H7   H8
CONECT      C9     2 C4   C10
CONECT      C10    4 O1   C9   C11  C15
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 N1   C13  C15  H15
CONECT      C15    4 C10  C14  C16  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 N1   C16  H19  H20
CONECT      C18    3 N1   O2   O3
CONECT      C19    4 O3   H21  H22  H23
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
END   
HET    2U8             46
HETSYN     2U8 methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethyny
HETSYN   2 2U8 l]octahydro-1H-indole-1-carboxylate
HETNAM     2U8 Mavoglurant
FORMUL      2U8    C19 H23 N1 O3

RESIDUE   2U9     42
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     4 C8   O    H3   H4
CONECT      C8     3 C7   N    S
CONECT      C9     3 C10  C11  N
CONECT      C10    3 C9   S    H5
CONECT      C11    3 C9   N1   O1
CONECT      C12    4 C13  C15  N1   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  S1   H9   H10
CONECT      C15    4 C12  S1   H11  H12
CONECT      O3     1 S1
CONECT      S1     4 C14  C15  O3   O2
CONECT      O2     1 S1
CONECT      N1     3 C11  C12  H13
CONECT      O1     1 C11
CONECT      N      2 C8   C9
CONECT      S      2 C8   C10
CONECT      O      2 C7   C4
CONECT      C4     3 C3   O    C5
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C1   C5   H15
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 N1
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    2U9             42
HETNAM     2U9 N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methy
HETNAM   2 2U9 lphenoxy)methyl]-1,3-thiazole-4-carboxamide
FORMUL      2U9    C16 H18 N2 O4 S2

RESIDUE   2UA     36
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C1   C2   H4   H5
CONECT      C4     3 C1   C5   O2
CONECT      C5     4 C4   C6   H6   H18
CONECT      C6     4 C5   C7   H7   H19
CONECT      C7     4 C6   C8   N    H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  C12  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  N1   H14  H15
CONECT      N1     3 C11  C12  H16
CONECT      C12    3 C9   N1   O1
CONECT      O1     1 C12
CONECT      O2     1 C4
CONECT      N      3 C7   H17  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N1
CONECT      H17    1 N
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 N
END   
HET    2UA             36
HETNAM     2UA (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolid
HETNAM   2 2UA in-2-one
FORMUL      2UA    C12 H20 N2 O2

RESIDUE   2UB     20
CONECT      OAL    1 CAJ
CONECT      CAJ    3 OAL  OAM  CAI
CONECT      OAM    2 CAJ  H1
CONECT      CAI    3 CAJ  SAK  CAG
CONECT      SAK    2 CAI  H8
CONECT      CAG    3 CAI  CAE  H2
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H4
CONECT      CAC    3 CAD  CAB  H5
CONECT      CAB    3 CAC  CL   CAA
CONECT      CL     1 CAB
CONECT      CAA    3 CAB  CAF  H6
CONECT      CAF    3 CAE  CAA  H7
CONECT      H1     1 OAM
CONECT      H2     1 CAG
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAF
CONECT      H8     1 SAK
END   
HET    2UB             20
HETNAM     2UB (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
FORMUL      2UB    C9 H7 Cl1 O2 S1

RESIDUE   2UC     27
CONECT      C8     3 C5   C7   C9
CONECT      C5     3 C8   C3   H1
CONECT      C6     3 C4   C7   H2
CONECT      N1     3 C9   C10  H3
CONECT      C2     3 C1   O1   H4
CONECT      N2     2 C10  H5
CONECT      N3     3 C10  H6   H7
CONECT      C4     3 C6   C3   H8
CONECT      C1     4 C2   C3   H9   H10
CONECT      O1     1 C2
CONECT      C3     3 C5   C4   C1
CONECT      C7     3 C8   C6   H11
CONECT      C9     4 C8   N1   H12  H13
CONECT      C10    3 N1   N2   N3
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H8     1 C4
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C9
END   
HET    2UC             27
HETNAM     2UC 1-[3-(2-oxoethyl)benzyl]guanidine
FORMUL      2UC    C10 H13 N3 O1

RESIDUE   2UD     24
CONECT      OAN    1 CAM
CONECT      CAM    3 OAN  OAO  CAK
CONECT      OAO    2 CAM  H1
CONECT      CAK    3 CAM  SAL  CAJ
CONECT      SAL    1 CAK
CONECT      CAJ    4 CAK  CAI  H2   H3
CONECT      CAI    3 CAJ  CAE  CAH
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H4
CONECT      CAA    3 CAF  BR   CAB
CONECT      BR     1 CAA
CONECT      CAB    3 CAA  CAC  H5
CONECT      CAC    3 CAB  CAD  H6
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    3 CAD  CAH  H7
CONECT      CAH    3 CAI  NAG  H8
CONECT      H1     1 OAO
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAF
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 NAG
CONECT      H8     1 CAH
END   
HET    2UD             24
HETNAM     2UD 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid
FORMUL      2UD    C11 H8 Br1 N1 O2 S1

RESIDUE   2UE     27
CONECT      C1     4 C2   C3   H1   H1A
CONECT      N1     3 C9   C10  HN1
CONECT      O1     1 C2
CONECT      C2     3 C1   O1   H2
CONECT      N2     3 C10  HN2 HN2A
CONECT      C3     3 C1   C4   C5
CONECT      N3     2 C10  HN3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C8   H5
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C5   C7   H8
CONECT      C9     4 N1   C7   H9   H9A
CONECT      C10    3 N1   N2   N3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    2UE             27
HETNAM     2UE 1-[4-(2-oxoethyl)benzyl]guanidine
FORMUL      2UE    C10 H13 N3 O1

RESIDUE   2UF     25
CONECT      O6A    1 C6
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    2 C6   H1
CONECT      C5     4 C6   O5   C4   H2
CONECT      O5     2 C5   H3
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   H5
CONECT      C3     4 C4   O3   C2   H6
CONECT      O3     2 C3   H7
CONECT      C2     4 C3   O2   C1   H8
CONECT      O2     2 C2   H9
CONECT      C1     4 C2   O1   H10  H11
CONECT      O1     2 C1   H12
CONECT      H1     1 O6B
CONECT      H2     1 C5
CONECT      H3     1 O5
CONECT      H4     1 C4
CONECT      H5     1 O4
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C2
CONECT      H9     1 O2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 O1
END   
HET    2UF             25
HETNAM     2UF L-gulonate
FORMUL      2UF    C6 H12 O7

RESIDUE   2UG     41
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   N5   C4
CONECT      C11    3 C7   C10  H2
CONECT      C12    3 C2   C13  N6
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  C15  C16  H5
CONECT      C15    4 C14  C16  H6   H7
CONECT      C16    4 C14  C15  H8   H9
CONECT      N      3 C    H10  H11
CONECT      C      3 N    N6   N1
CONECT      N6     2 C12  C
CONECT      N1     2 C1   C
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N2   N3
CONECT      N2     2 C6   C5
CONECT      C5     3 N2   C4   H12
CONECT      C4     3 C3   C5   H13
CONECT      N3     3 C6   C7   H14
CONECT      C7     3 C11  N3   C8
CONECT      C10    3 C11  N4   H15
CONECT      N4     2 C10  C9
CONECT      C9     3 N4   C8   H16
CONECT      C8     3 C7   C9   H17
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 N3
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C8
END   
HET    2UG             41
HETNAM     2UG 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrim
HETNAM   2 2UG idine-2,2'-diamine
FORMUL      2UG    C17 H17 N7

RESIDUE   2UH     62
CONECT      O3B    2 PB   H1
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H3
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 O4'  C2'  N9   H11
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 N9   N7   H12
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H13
CONECT      C2     3 N3   N1   N4
CONECT      N4     3 C2   CAO  H14
CONECT      CAO    4 N4   CAM  H15  H16
CONECT      CAM    4 CAO  CAN  H17  H18
CONECT      CAN    4 CAM  NAS  H19  H20
CONECT      NAS    3 CAN  CAY  H21
CONECT      CAY    3 NAS  OAB  CAL
CONECT      OAB    1 CAY
CONECT      CAL    4 CAY  CAA  H22  H23
CONECT      CAA    4 CAL  H24  H25  H26
xxCONECT      H1     1 O3B
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O1A
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C8
CONECT      H13    1 N1
CONECT      H14    1 N4
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 NAS
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
END   
HET    2UH             62
HETNAM     2UH N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen d
HETNAM   2 2UH iphosphate)
FORMUL      2UH    C16 H26 N6 O12 P2

RESIDUE   2UI     87
CONECT      C7     4 C8   C1   C24  H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C9     4 C8   C10  H4   H5
CONECT      O1     2 C6   H6
CONECT      C1     4 C7   C2   C    H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      C6     4 O1   C5   H10  H11
CONECT      C4     4 C5   C3   O    H12
CONECT      C3     4 C4   C2   H13  H53
CONECT      C2     4 C1   C3   H14  H54
CONECT      C      4 C1   H15  H16  H17
CONECT      O      2 C4   H18
CONECT      C10    4 C9   C11  C24  H19
CONECT      C11    4 C10  C12  C21  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  C19  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  C26  H28
CONECT      C17    4 C16  C18  H29  H30
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C14  C18  C20  C21
CONECT      C20    4 C19  H33  H34  H35
CONECT      C21    4 C11  C19  C22  H36
CONECT      C22    4 C21  C23  H37  H38
CONECT      C23    4 C22  C24  H39  H40
CONECT      C24    4 C7   C10  C23  C25
CONECT      C25    4 C24  H41  H42  H43
CONECT      C26    4 C16  C27  H44  H45
CONECT      C27    4 C26  C28  C29  O2
CONECT      C28    4 C27  H46  H47  H48
CONECT      C29    4 C27  H49  H50  H51
CONECT      O2     2 C27  H52
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 O1
CONECT      H7     1 C1
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 O
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C22
CONECT      H38    1 C22
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C25
CONECT      H44    1 C26
CONECT      H45    1 C26
CONECT      H46    1 C28
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C29
CONECT      H52    1 O2
CONECT      H53    1 C3
CONECT      H54    1 C2
END   
HET    2UI             87
HETSYN     2UI CAR-R
HETNAM     2UI (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl
HETNAM   2 2UI -3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,1
HETNAM   3 2UI 4,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
HETNAM   4 2UI 7-yl]heptane-1,3-diol
FORMUL      2UI    C30 H54 O3

RESIDUE   2UJ     67
CONECT      OAB    1 CBB
CONECT      CBB    3 OAB  CAN  NAU
CONECT      CAN    4 CBB  CAA  H1   H2
CONECT      CAA    4 CAN  H3   H4   H5
CONECT      NAU    3 CBB  CAP  H6
CONECT      CAP    4 NAU  CAO  H7   H8
CONECT      CAO    4 CAP  CAQ  H9   H10
CONECT      CAQ    4 CAO  N2   H11  H12
CONECT      N2     3 CAQ  C2   H13
CONECT      C2     3 N2   N3   N1
CONECT      N3     3 C2   C4   H14
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H15
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H17
CONECT      O2'    2 C2'  H18
CONECT      C3'    4 C2'  O3'  C4'  H19
CONECT      O3'    2 C3'  H20
CONECT      C4'    4 O4'  C3'  C5'  H21
CONECT      C5'    4 C4'  O5'  H22  H23
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H24
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H25
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H26
CONECT      O3G    2 PG   H27
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 NAU
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 N2
CONECT      H14    1 N3
CONECT      H15    1 C8
CONECT      H16    1 C1'
CONECT      H17    1 C2'
CONECT      H18    1 O2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 C4'
CONECT      H22    1 C5'
CONECT      H23    1 C5'
xxCONECT      H24    1 O1A
xxCONECT      H25    1 O2B
xxCONECT      H26    1 O2G
xxCONECT      H27    1 O3G
END   
HET    2UJ             67
HETNAM     2UJ N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen
HETNAM   2 2UJ  triphosphate)
FORMUL      2UJ    C16 H27 N6 O15 P3

RESIDUE   2UK     68
CONECT      OAB    1 CBB
CONECT      CBB    3 OAB  CAN  NAU
CONECT      CAN    4 CBB  CAA  H1   H2
CONECT      CAA    4 CAN  H3   H4   H5
CONECT      NAU    3 CBB  CAP  H6
CONECT      CAP    4 NAU  CAO  H7   H8
CONECT      CAO    4 CAP  CAQ  H9   H10
CONECT      CAQ    4 CAO  N2   H11  H12
CONECT      N2     3 CAQ  C2   H13
CONECT      C2     3 N2   N3   N1
CONECT      N3     3 C2   C4   H14
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H15
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H17
CONECT      O2'    2 C2'  H18
CONECT      C3'    4 C2'  O3'  C4'  H19
CONECT      O3'    2 C3'  H20
CONECT      C4'    4 O4'  C3'  C5'  H21
CONECT      C5'    4 C4'  O5'  H22  H23
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H24
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    2 PB   H25
CONECT      O2B    1 PB
CONECT      N3B    3 PB   PG   H26
CONECT      PG     4 N3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H27
CONECT      O3G    2 PG   H28
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 NAU
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 N2
CONECT      H14    1 N3
CONECT      H15    1 C8
CONECT      H16    1 C1'
CONECT      H17    1 C2'
CONECT      H18    1 O2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 C4'
CONECT      H22    1 C5'
CONECT      H23    1 C5'
xxCONECT      H24    1 O1A
xxCONECT      H25    1 O1B
CONECT      H26    1 N3B
xxCONECT      H27    1 O2G
xxCONECT      H28    1 O3G
END   
HET    2UK             68
HETNAM     2UK 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphory
HETNAM   2 2UK l]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine
FORMUL      2UK    C16 H28 N7 O14 P3

RESIDUE   2UL     44
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C2   H5
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   N2   C8   H6
CONECT      N2     3 C1   H7   H8
CONECT      C8     3 C1   O5   N1
CONECT      O5     1 C8
CONECT      N1     3 C8   C11  H10
CONECT      C11    4 N1   B    C9   H11
CONECT      B      3 C11  O4   O3
CONECT      O4     2 B    H12
CONECT      O3     2 B    H13
CONECT      C9     4 C11  C16  H14  H15
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H16
CONECT      C21    3 C16  C20  H17
CONECT      C20    3 C21  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  C22
CONECT      C22    3 C18  O2   O1
CONECT      O2     1 C22
CONECT      O1     2 C22  H20
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C1
CONECT      H7     1 N2
CONECT      H8     1 N2
CONECT      H10    1 N1
CONECT      H11    1 C11
CONECT      H12    1 O4
CONECT      H13    1 O3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C17
CONECT      H17    1 C21
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 O1
END   
HET    2UL             44
HETNAM     2UL 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihyd
HETNAM   2 2UL roxyboranyl)ethyl]benzoic acid
FORMUL      2UL    C17 H19 B1 N2 O5

RESIDUE   2UN     49
CONECT      O7     1 S1
CONECT      S1     4 O7   O5   O6   N1
CONECT      O5     1 S1
CONECT      O6     2 S1   HO6
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   H6
CONECT      C3     3 C6   C1   C19
CONECT      C1     3 C4   C3   H1
CONECT      C19    4 C3   C7  H191 H192
CONECT      C7     4 C19  C8   C9   C10
CONECT      C8     3 C7   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   C17
CONECT      C17    4 O1  H171 H172 H173
CONECT      C9     3 C7   O4   O3
CONECT      O4     2 C9   C18
CONECT      C18    4 O4  H181 H182 H183
CONECT      O3     1 C9
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  C13  C14
CONECT      C13    3 C11  C16  H13
CONECT      C16    3 C13  C12  H16
CONECT      C12    3 C16  C15  H12
CONECT      C15    3 C12  C14  H15
CONECT      C14    3 C11  C15  H14
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    2UN             49
HETNAM     2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]
HETNAM   2 2UN PHENYL}SULFAMIC ACID
FORMUL      2UN    C19 H21 N1 O7 S1

RESIDUE   2UO     62
CONECT      C1     4 C2   C9   O4   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C24  H6
CONECT      C24    3 C4   C5   C9
CONECT      C5     3 C24  C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     4 C6   C20  C8   H9
CONECT      C20    4 C7   H10  H11  H12
CONECT      C8     4 C7   C9   C10  H13
CONECT      C9     4 C1   C24  C8   H14
CONECT      C10    4 C8   C11  H15  H16
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  C13  O1   H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  O3   C15  H22
CONECT      O3     2 C14  H23
CONECT      C15    4 C14  C22  H24  H25
CONECT      C22    3 C15  O2   O1
CONECT      O2     1 C22
CONECT      O1     2 C12  C22
CONECT      O4     2 C1   C23
CONECT      C23    3 O4   O5   C16
CONECT      O5     1 C23
CONECT      C16    4 C23  C19  C17  H28
CONECT      C19    4 C16  H29  H30  H31
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  H34  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 O3
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C18
END   
HET    2UO             62
HETSYN     2UO (1S,7S,8S,8aR)-8-{2-[(2R,4R,6R)-4,6-dihydroxytetrahydro
HETSYN   2 2UO -2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydrona
HETSYN   3 2UO phthalen- 1-yl (2S)-2-methylbutanoate
HETNAM     2UO Mevastatin, Compactin
FORMUL      2UO    C23 H34 O5

RESIDUE   2UP     23
CONECT      CAI    3 CAM  CAK  H1
CONECT      CAM    3 CAI  CAG  CAL
CONECT      CAG    3 CAM  CAD  H2
CONECT      CAD    3 CAG  CAC  H3
CONECT      CAC    3 CAD  CAF  H4
CONECT      CAF    3 CAC  CAL  H5
CONECT      CAL    3 CAM  CAF  CAH
CONECT      CAH    3 CAL  CAE  H6
CONECT      CAE    3 CAH  CAK  H7
CONECT      CAK    3 CAI  CAE  CAJ
CONECT      CAJ    3 CAK  NAB  NAA
CONECT      NAB    2 CAJ  H8
CONECT      NAA    3 CAJ  H9   H10
CONECT      H1     1 CAI
CONECT      H2     1 CAG
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAE
CONECT      H8     1 NAB
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    2UP             23
HETNAM     2UP naphthalene-2-carboximidamide
FORMUL      2UP    C11 H10 N2

RESIDUE   2UQ     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   N3   H1
CONECT      C11    3 C14  C18  C10
CONECT      C12    3 C4   N13  H2
CONECT      C14    3 C11  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C11  C17  H7
CONECT      N3     2 C2   C4
CONECT      C4     3 C12  N3   N5
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H8
CONECT      C7     3 C1   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H9
CONECT      C10    4 C11  N9   H10  H11
CONECT      N13    2 C12  H12
CONECT      H1     1 C2
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C6
CONECT      H9     1 N9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N13
END   
HET    2UQ             30
HETNAM     2UQ N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
FORMUL      2UQ    C13 H12 N4 O1

RESIDUE   2UR     24
CONECT      O      1 C8
CONECT      C8     3 O    N    C7
CONECT      N      3 C8   H1   H2
CONECT      C7     3 C8   C6   C9
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   F    C4
CONECT      F      1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C9     3 C7   C3   O1
CONECT      C3     3 C4   C9   C2
CONECT      C2     4 C3   C1   H5   H6
CONECT      O1     2 C9   C1
CONECT      C1     4 C2   O1   C    H7
CONECT      C      4 C1   H8   H9   H10
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    2UR             24
HETNAM     2UR (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carbo
HETNAM   2 2UR xamide
FORMUL      2UR    C10 H10 F1 N1 O2

RESIDUE   2US     33
CONECT      O4     1 C11
CONECT      C11    3 O4   C12  C3
CONECT      C12    3 C11  C2   C13
CONECT      C2     3 C12  C1   O1
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C1   H3
CONECT      C1     3 C2   C15  C
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    H4   H5
CONECT      C3     3 C11  O1   C4
CONECT      O1     2 C2   C3
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   O3   C9
CONECT      O3     2 C10  H7
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   O2   C7
CONECT      O2     2 C8   H9
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C5   C7   H11
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C4
CONECT      H7     1 O3
CONECT      H8     1 C9
CONECT      H9     1 O2
CONECT      H10    1 C7
CONECT      H11    1 C6
END   
HET    2US             33
HETNAM     2US (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-b
HETNAM   2 2US enzofuran-7-carboxamide
FORMUL      2US    C16 H11 N1 O5

RESIDUE   2UT     51
CONECT      O4     1 C17
CONECT      C17    3 O4   C18  C3
CONECT      C18    3 C17  C2   C19
CONECT      C2     3 C18  C1   O1
CONECT      C19    3 C18  C20  H1
CONECT      C20    3 C19  C21  H2
CONECT      C21    3 C20  C1   H3
CONECT      C1     3 C2   C21  C
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    H4   H5
CONECT      C3     3 C17  O1   C4
CONECT      O1     2 C2   C3
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C16  C6
CONECT      C16    3 C5   C15  H7
CONECT      C15    3 C16  C8   H8
CONECT      C8     3 C15  C7   O2
CONECT      C7     3 C8   C6   H9
CONECT      C6     3 C5   C7   H10
CONECT      O2     2 C8   C9
CONECT      C9     4 O2   C10  H11  H12
CONECT      C10    4 C9   N1   H13  H14
CONECT      N1     3 C10  C14  C11
CONECT      C14    4 N1   C13  H16  H17
CONECT      C13    4 C14  O3   H18  H19
CONECT      O3     2 C13  C12
CONECT      C12    4 O3   C11  H20  H21
CONECT      C11    4 N1   C12  H22  H23
CONECT      H1     1 C19
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C4
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
END   
HET    2UT             51
HETNAM     2UT (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-
HETNAM   2 2UT 2,3-dihydro-1-benzofuran-7-carboxamide
FORMUL      2UT    C22 H22 N2 O5

RESIDUE   2UU     60
CONECT      C1     3 C4   C5   H1
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C12  H4
CONECT      C5     3 C1   C13  H5
CONECT      C6     3 C2   C19  H6
CONECT      C7     3 C3   C20  H7
CONECT      C8     3 C10  C21  H8
CONECT      C9     3 C11  C22  H9
CONECT      C10    3 C8   C23  H10
CONECT      C11    3 C9   C24  H11
CONECT      C12    3 C4   C26  H12
CONECT      C13    3 C5   C26  H13
CONECT      C14    3 C16  C27  H14
CONECT      C15    3 C17  C27  H15
CONECT      C16    3 C14  C28  H16
CONECT      C17    3 C15  C28  H17
CONECT      C18    3 C21  C25  H18
CONECT      C19    3 C6   C20  C22
CONECT      C20    3 C7   C19  C24
CONECT      C21    3 C8   C18  C22
CONECT      C22    3 C9   C19  C21
CONECT      C23    3 C10  C25  C29
CONECT      C24    3 C11  C20  C30
CONECT      C25    3 C18  C23  N31
CONECT      C26    3 C12  C13  O36
CONECT      C27    3 C14  C15  O36
CONECT      C28    3 C16  C17  S37
CONECT      C29    3 C23  O32  O35
CONECT      C30    4 C24  H19  H20  H21
CONECT      N31    3 C25  S37  H31
CONECT      O32    1 C29
CONECT      O33    1 S37
CONECT      O34    1 S37
CONECT      O35    2 C29  H35
CONECT      O36    2 C26  C27
CONECT      S37    4 C28  N31  O33  O34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H31    1 N31
CONECT      H35    1 O35
END   
HET    2UU             60
HETNAM     2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfon
HETNAM   2 2UU yl]amino}benzoic acid
FORMUL      2UU    C30 H23 N1 O5 S1

RESIDUE   2UV     35
CONECT      C1     3 C4   C8   H1
CONECT      C2     3 C5   C8   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C11  H4
CONECT      C5     3 C2   C11  H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C9   C10  H7
CONECT      C8     3 C1   C2   C9
CONECT      C9     3 C3   C7   C8
CONECT      C10    3 C7   C12  C13
CONECT      C11    3 C4   C5   C15
CONECT      C12    3 C6   C10  O18
CONECT      C13    3 C10  O17  O19
CONECT      C14    4 C16  H8   H9   H10
CONECT      C15    4 C11  C16  H11  H12
CONECT      C16    4 C14  C15  H13  H14
CONECT      O17    2 C13  H15
CONECT      O18    2 C12  H16
CONECT      O19    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 O17
CONECT      H16    1 O18
END   
HET    2UV             35
HETNAM     2UV 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid
FORMUL      2UV    C16 H16 O3

RESIDUE   2UW     42
CONECT      C16    3 C15  C12  H1
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  N3   N2
CONECT      N3     3 C14  H3   H4
CONECT      N2     2 C14  C13
CONECT      C13    3 N2   C12  H5
CONECT      C12    3 C16  C13  S2
CONECT      S2     4 C12  O2   O3   C1
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      C1     3 S2   S1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 C1   C4   H6
CONECT      C4     3 C2   C3   H7
CONECT      C3     3 S1   C4   C5
CONECT      C5     3 C3   C9   N1
CONECT      C9     3 C5   C8   CL1
CONECT      C8     3 C9   C7   H8
CONECT      CL1    1 C9
CONECT      N1     2 C5   C6
CONECT      C6     3 N1   C7   H9
CONECT      C7     3 C8   C6   C10
CONECT      C10    4 C7   C17  C11  O1
CONECT      C17    4 C10  F2   F3   F1
CONECT      F2     1 C17
CONECT      F3     1 C17
CONECT      F1     1 C17
CONECT      C11    4 C10  H10  H11  H12
CONECT      O1     2 C10  H13
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 N3
CONECT      H4     1 N3
CONECT      H5     1 C13
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C6
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 O1
END   
HET    2UW             42
HETNAM     2UW (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-
HETNAM   2 2UW yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
FORMUL      2UW    C17 H13 Cl1 F3 N3 O3 S2

RESIDUE   2UX     46
CONECT      C19    3 C18  C15  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  N2   N1
CONECT      N2     3 C17  H3   H4
CONECT      N1     2 C17  C16
CONECT      C16    3 N1   C15  H5
CONECT      C15    3 C19  C16  S1
CONECT      S1     4 C15  O2   O3   C5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C5     3 S1   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H7
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C11  C9   C13
CONECT      C13    4 C10  C20  C14  O1
CONECT      C20    4 C13  F2   F3   F1
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      F1     1 C20
CONECT      C14    4 C13  H14  H15  H16
CONECT      O1     2 C13  H17
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C16
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 O1
END   
HET    2UX             46
HETNAM     2UX (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl
HETNAM   2 2UX }-1,1,1-trifluoropropan-2-ol
FORMUL      2UX    C20 H17 F3 N2 O3 S1

RESIDUE   2UY     56
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  C20  H2
CONECT      C20    3 C19  C21  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C17  H5
CONECT      C17    3 C18  C22  N3
CONECT      N3     3 C17  C6   H6
CONECT      C6     3 N3   N2   C7
CONECT      N2     2 C6   C10
CONECT      C10    3 N2   S1   C9
CONECT      S1     4 C10  O2   O3   C12
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C12    3 S1   C16  C13
CONECT      C16    3 C12  C15  H7
CONECT      C15    3 C16  C14  H8
CONECT      C14    3 C15  N5   N4
CONECT      N5     3 C14  H9   H10
CONECT      N4     2 C14  C13
CONECT      C13    3 C12  N4   H11
CONECT      C9     3 C10  C8   H12
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C6   C8   C4
CONECT      C4     3 C7   C3   N1
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C3   C1   H15
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   C1   H16
CONECT      C1     3 C2   C5   C11
CONECT      C11    4 C1   C24  C23  O1
CONECT      C24    4 C11  F2   F3   F1
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      F1     1 C24
CONECT      C23    4 C11  H17  H18  H19
CONECT      O1     2 C11  H20
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 N3
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 N5
CONECT      H10    1 N5
CONECT      H11    1 C13
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C5
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 O1
END   
HET    2UY             56
HETNAM     2UY (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylam
HETNAM   2 2UY ino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
FORMUL      2UY    C24 H20 F3 N5 O3 S1

RESIDUE   2UZ     24
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   NAH  SAI  H6
CONECT      NAH    3 CB   CAL  H10
CONECT      SAI    2 CB   CAG
CONECT      CAG    4 SAI  CAF  H7   H8
CONECT      CAF    3 CAG  CAL  H9
CONECT      CAL    3 NAH  CAF  CAJ
CONECT      CAJ    3 CAL  OAD  OAB
CONECT      OAD    1 CAJ
CONECT      OAB    2 CAJ  H11
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H11    1 OAB
CONECT      H9     1 CAF
CONECT      H10    1 NAH
END   
HET    2UZ             24
HETSYN     2UZ (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-e
HETSYN   2 2UZ ne-2-carboxylic acid, hydrolyzed form
HETNAM     2UZ (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-th
HETNAM   2 2UZ iazine-4-carboxylic acid
FORMUL      2UZ    C7 H10 N2 O4 S1

RESIDUE   2V0     27
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   NAH  SAI  H6
CONECT      NAH    3 CB   CAM  H7
CONECT      SAI    2 CB   CAG
CONECT      CAG    4 SAI  CAJ  H9   H10
CONECT      CAJ    3 CAG  CAA  CAM
CONECT      CAA    4 CAJ  H12  H13  H14
CONECT      CAM    3 NAH  CAJ  CAK
CONECT      CAK    3 CAM  OAE  OAC
CONECT      OAE    1 CAK
CONECT      OAC    2 CAK  H16
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 NAH
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H16    1 OAC
END   
HET    2V0             27
HETSYN     2V0 7-aminodeacetoxycephalosporanic acid, hydrolyzed form
HETNAM     2V0 (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-
HETNAM   2 2V0 2H-1,3-thiazine-4-carboxylic acid
FORMUL      2V0    C8 H12 N2 O4 S1

RESIDUE   2V1     71
CONECT      C1     3 N2   C5   N10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C17
CONECT      C4     3 C3   N6   H1
CONECT      C5     3 C1   N6   N9
CONECT      N6     3 C4   C5   C7
CONECT      C7     3 N6   C8   H2
CONECT      C8     3 C7   N9   H3
CONECT      N9     2 C5   C8
CONECT      N10    3 C1   C11  H4
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C3   C26  C30
CONECT      C18    3 C14  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C25
CONECT      C21    4 N20  C22  H9   H10
CONECT      C22    4 C21  O23  H11  H12
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H13  H14
CONECT      C25    4 N20  C24  H15  H16
CONECT      C26    3 C17  C27  H17
CONECT      C27    3 C26  C28  N31
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C17  C29  H20
CONECT      N31    3 C27  C32  H21
CONECT      C32    3 N31  C33  O34
CONECT      C33    3 C32  C35  C39
CONECT      O34    1 C32
CONECT      C35    3 C33  C36  H22
CONECT      C36    3 C35  C37  H23
CONECT      C37    3 C36  C38  S40
CONECT      C38    3 C37  C39  H24
CONECT      C39    3 C33  C38  H25
CONECT      S40    4 C37  C41  O42  O43
CONECT      C41    4 S40  H26  H27  H28
CONECT      O42    1 S40
CONECT      O43    1 S40
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 N10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 N31
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C41
CONECT      H27    1 C41
CONECT      H28    1 C41
END   
HET    2V1             71
HETNAM     2V1 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)
HETNAM   2 2V1 phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamid
HETNAM   3 2V1 e
FORMUL      2V1    C31 H28 N6 O5 S1

RESIDUE   2V2     64
CONECT      C1     3 C2   N6   O7
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N6   H2
CONECT      N6     3 C1   C5   C8
CONECT      O7     1 C1
CONECT      C8     4 N6   H3   H4   H5
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  H9   H10  H11
CONECT      N16    3 C13  C17  C19
CONECT      C17    3 N16  N18  H12
CONECT      N18    2 C17  C22
CONECT      C19    3 N16  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 N18  C21  C23
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C21  C25  H15
CONECT      C27    4 C24  C28  C29  C30
CONECT      C28    4 C27  H16  H17  H18
CONECT      C29    4 C27  H19  H20  H21
CONECT      C30    4 C27  H22  H23  H24
CONECT      N31    3 C2   C32  H25
CONECT      C32    3 N31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H26
CONECT      C35    4 N34  H27  H28  H29
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 N31
CONECT      H26    1 N34
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C35
END   
HET    2V2             64
HETNAM     2V2 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methy
HETNAM   2 2V2 lphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-meth
HETNAM   3 2V2 ylurea
FORMUL      2V2    C27 H29 N5 O3

RESIDUE   2V3     83
CONECT      C1     3 C2   C5   N7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N6   H2
CONECT      C5     3 C1   N6   O28
CONECT      N6     3 C4   C5   C27
CONECT      N7     3 C1   C29  H3
CONECT      C8     3 C3   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  N14
CONECT      C13    3 C8   C12  C25
CONECT      N14    3 C12  C15  C17
CONECT      C15    3 N14  C16  H7
CONECT      C16    3 C15  C19  H8
CONECT      C17    3 N14  C18  O24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C16  C18  C20
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C18  C22  F31
CONECT      O24    1 C17
CONECT      C25    4 C13  O26  H11  H12
CONECT      O26    2 C25  H13
CONECT      C27    4 N6   H14  H15  H16
CONECT      O28    1 C5
CONECT      C29    3 N7   C34  N38
CONECT      C30    4 C21  C32  C33  H17
CONECT      F31    1 C23
CONECT      C32    4 C30  C33  H18  H19
CONECT      C33    4 C30  C32  H20  H21
CONECT      C34    3 C29  C35  H22
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C35  C37  N39
CONECT      C37    3 C36  N38  H24
CONECT      N38    2 C29  C37
CONECT      N39    3 C36  C40  C44
CONECT      C40    4 N39  C41  H25  H26
CONECT      C41    4 C40  N42  H27  H28
CONECT      N42    3 C41  C43  C45
CONECT      C43    4 N42  C44  H30  H31
CONECT      C44    4 N39  C43  H32  H33
CONECT      C45    4 N42  C46  H34  H35
CONECT      C46    4 C45  H36  H37  H38
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 N7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 O26
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C37
CONECT      H25    1 C40
CONECT      H26    1 C40
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 C44
CONECT      H33    1 C44
CONECT      H34    1 C45
CONECT      H35    1 C45
CONECT      H36    1 C46
CONECT      H37    1 C46
CONECT      H38    1 C46
END   
HET    2V3             83
HETNAM     2V3 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridi
HETNAM   2 2V3 n-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2
HETNAM   3 2V3 -(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
FORMUL      2V3    C36 H37 F1 N6 O3

RESIDUE   2V4     39
CONECT      OAC    1 CAS
CONECT      CAS    3 OAC  CAX  CAU
CONECT      CAX    3 CAS  CAR  CAW
CONECT      CAR    3 CAX  CAN  CAQ
CONECT      CAN    3 CAR  OAB  CAL
CONECT      OAB    1 CAN
CONECT      CAL    4 CAN  CAY  H1   H2
CONECT      CAY    4 CAL  CAA  OAG  CAM
CONECT      CAA    4 CAY  H3   H4   H5
CONECT      OAG    2 CAY  H6
CONECT      CAM    4 CAY  CAQ  H7   H8
CONECT      CAQ    3 CAR  CAM  CAK
CONECT      CAK    3 CAQ  CAP  H9
CONECT      CAP    3 CAK  OAF  CAW
CONECT      OAF    2 CAP  H10
CONECT      CAW    3 CAX  CAP  CAT
CONECT      CAT    3 CAW  OAD  CAV
CONECT      OAD    1 CAT
CONECT      CAV    3 CAT  CAU  CAO
CONECT      CAU    3 CAS  CAV  CAJ
CONECT      CAJ    3 CAU  CAH  H11
CONECT      CAH    3 CAJ  CAI  H12
CONECT      CAI    3 CAH  CAO  H13
CONECT      CAO    3 CAV  CAI  OAE
CONECT      OAE    2 CAO  H14
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 OAG
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAK
CONECT      H10    1 OAF
CONECT      H11    1 CAJ
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 OAE
END   
HET    2V4             39
HETSYN     2V4 (3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,
HETSYN   2 2V4 7,12(2H)-trione
HETNAM     2V4 rabelomycin
FORMUL      2V4    C19 H14 O6

RESIDUE   2V5     83
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  O13  H5   H6
CONECT      C15    3 N14  N16  N17
CONECT      C18    3 C09  O19  N20
CONECT      C01    4 N02  H7   H8   H9
CONECT      N02    3 C01  C03  C42
CONECT      C03    4 N02  C04  H11  H12
CONECT      C04    4 C03  N05  H13  H14
CONECT      N05    3 C04  C06  C41
CONECT      C06    3 N05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H15
CONECT      C09    4 C10  C18  N08  H16
CONECT      O13    2 C12  N14
CONECT      N14    3 C15  O13  H17
CONECT      N16    3 C15  H18  H19
CONECT      N17    2 C15  H20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H21
CONECT      C21    4 N20  C22  C33  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  S24  H25
CONECT      S24    4 C23  O25  O26  C27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C27    3 S24  C28  C32
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C27  C31  H31
CONECT      C33    4 C21  C34  H32  H33
CONECT      C34    4 C33  C35  H34  H35
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 N05  C42  H41  H42
CONECT      C42    4 N02  C41  H43  H44
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 N08
CONECT      H16    1 C09
CONECT      H17    1 N14
CONECT      H18    1 N16
CONECT      H19    1 N16
CONECT      H20    1 N17
CONECT      H21    1 N20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H25    1 C23
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C42
END   
HET    2V5             83
HETNAM     2V5 N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phen
HETNAM   2 2V5 yl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-
HETNAM   3 2V5 4-methylpiperazine-1-carboxamide
FORMUL      2V5    C29 H41 N7 O5 S1

RESIDUE   2V6     34
CONECT      F8     1 C5
CONECT      C5     3 F8   C6   C4
CONECT      C6     3 C5   C1   H1
CONECT      C4     3 C5   C7   C3
CONECT      C7     4 C4   F3   F2   F1
CONECT      F3     1 C7
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      C3     3 C4   F7   C2
CONECT      F7     1 C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   N1
CONECT      N1     3 C1   C8   H3
CONECT      C8     3 N1   C9   N2
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C13  N3
CONECT      C13    4 C10  H5   H6   H7
CONECT      N2     3 C8   C11  N5
CONECT      C11    3 N2   N3   N4
CONECT      N3     2 C10  C11
CONECT      N5     2 N2   C12
CONECT      C12    3 N5   N4   C14
CONECT      N4     2 C11  C12
CONECT      C14    4 C12  F6   F4   F5
CONECT      F6     1 C14
CONECT      F4     1 C14
CONECT      F5     1 C14
CONECT      H1     1 C6
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
END   
HET    2V6             34
HETNAM     2V6 N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(
HETNAM   2 2V6 trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
FORMUL      2V6    C14 H7 F8 N5

RESIDUE   2V7     33
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  O03  C11  H4
CONECT      O03    2 C13  H5
CONECT      C11    4 C13  O02  C09  H6
CONECT      O02    2 C11  H7
CONECT      C09    3 C11  C10  C08
CONECT      C10    3 C09  C05  H8
CONECT      C05    3 C10  C06  C04
CONECT      C06    3 C05  C01  H9
CONECT      C01    3 C06  C02  H10
CONECT      C02    3 C01  O01  C03
CONECT      O01    2 C02  C12
CONECT      C12    4 O01  H11  H12  H13
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C05  C03  C07
CONECT      C07    3 C04  C08  H15
CONECT      C08    3 C09  C07  H16
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 O03
CONECT      H6     1 C11
CONECT      H7     1 O02
CONECT      H8     1 C10
CONECT      H9     1 C06
CONECT      H10    1 C01
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C03
CONECT      H15    1 C07
CONECT      H16    1 C08
END   
HET    2V7             33
HETSYN     2V7 (6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound 
HETSYN   2 2V7 form
HETNAM     2V7 (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
FORMUL      2V7    C14 H16 O3

RESIDUE   2V8     48
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C9
CONECT      C3     3 C2   C5   H1
CONECT      C5     3 C3   C6   N15
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C9   H2
CONECT      C9     3 C2   C7   H3
CONECT      C11    4 C6   H4   H5   H6
CONECT      N15    3 C5   C16  C19
CONECT      C16    3 N15  N17  C35
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  C31
CONECT      C19    3 N15  C18  C20
CONECT      C20    3 C19  C21  C28
CONECT      C21    3 C20  C23  H7
CONECT      C23    3 C21  C24  CL2
CONECT      C24    3 C23  C26  H8
CONECT      C26    3 C24  C28  H9
CONECT      C28    3 C20  C26  H10
CONECT      CL2    1 C23
CONECT      C31    3 C18  O32  O33
CONECT      O32    2 C31  H11
CONECT      O33    1 C31
CONECT      C35    3 C16  C36  C43
CONECT      C36    3 C35  C38  H12
CONECT      C38    3 C36  C39  C45
CONECT      C39    3 C38  C41  H13
CONECT      C41    3 C39  C43  H14
CONECT      C43    3 C35  C41  H15
CONECT      C45    4 C38  H16  H17  H18
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 O32
CONECT      H12    1 C36
CONECT      H13    1 C39
CONECT      H14    1 C41
CONECT      H15    1 C43
CONECT      H16    1 C45
CONECT      H17    1 C45
CONECT      H18    1 C45
END   
HET    2V8             48
HETNAM     2V8 1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-met
HETNAM   2 2V8 hylphenyl)-1H-imidazole-4-carboxylic acid
FORMUL      2V8    C24 H18 Cl2 N2 O2

RESIDUE   2V9     54
CONECT      O2     1 C25
CONECT      C25    3 O2   N3   C13
CONECT      N3     3 C25  C24  H20
CONECT      C24    4 N3   C14  H1   H21
CONECT      C14    3 C24  C13  C15
CONECT      C13    3 C25  C14  C12
CONECT      C12    3 C13  C11  C23
CONECT      C11    3 C12  C10  C6
CONECT      C10    3 C11  C9   H2
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C11  C7   N1
CONECT      N1     3 C6   C23  C5
CONECT      C23    3 C12  N1   C22
CONECT      C22    3 C23  C15  N2
CONECT      C15    3 C14  C22  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  N2
CONECT      N2     3 C22  C21  C2
CONECT      C2     4 N2   C1   O1   C3
CONECT      C1     4 C2   H10  H11  H12
CONECT      O1     2 C2   C5
CONECT      C5     4 N1   O1   C4   H13
CONECT      C4     4 C5   C3   H14  H15
CONECT      C3     4 C2   C4   O4   C26
CONECT      O4     2 C3   H16
CONECT      C26    4 C3   O3   H17  H18
CONECT      O3     2 C26  H19
CONECT      H1     1 C24
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 O4
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 O3
CONECT      H20    1 N3
CONECT      H21    1 C24
END   
HET    2V9             54
HETSYN     2V9 (5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8
HETSYN   2 2V9 -tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cy
HETSYN   3 2V9 cloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
HETNAM     2V9 Lestaurtinib
FORMUL      2V9    C26 H21 N3 O4

RESIDUE   2VA     49
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    NAZ
CONECT      O      1 C
CONECT      NAZ    3 C    C2'  HAZ
CONECT      C2'    4 NAZ  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HAZ    1 NAZ
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    2VA             49
HETNAM     2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
FORMUL      2VA    C15 H23 N7 O4

RESIDUE   2VC     81
CONECT      C10    4 C09  C11  H1   H2
CONECT      C15    3 N14  N16  N17
CONECT      C21    4 C22  N20  C33  H3
CONECT      C22    3 C21  C23  H4
CONECT      C01    4 N02  H6   H7   H8
CONECT      N02    3 C01  C03  C42
CONECT      C03    4 N02  C04  H10  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      N05    3 C04  C06  C41
CONECT      C06    3 N05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H14
CONECT      C09    4 C10  N08  C18  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C11  O13  H18  H19
CONECT      O13    2 C12  N14
CONECT      N14    3 C15  O13  H20
CONECT      N16    3 C15  H21  H22
CONECT      N17    2 C15  H23
CONECT      C18    3 C09  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H24
CONECT      C23    3 C22  S24  H25
CONECT      S24    4 C23  O25  O26  C27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C27    3 S24  N28  N32
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H27
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  N32  H29
CONECT      N32    2 C27  C31
CONECT      C33    4 C21  C34  H30  H31
CONECT      C34    4 C33  C35  H32  H33
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H34
CONECT      C37    3 C36  C38  H35
CONECT      C38    3 C37  C39  H36
CONECT      C39    3 C38  C40  H37
CONECT      C40    3 C35  C39  H38
CONECT      C41    4 N05  C42  H39  H40
CONECT      C42    4 N02  C41  H41  H42
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 N08
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 N14
CONECT      H21    1 N16
CONECT      H22    1 N16
CONECT      H23    1 N17
CONECT      H24    1 N20
CONECT      H25    1 C23
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C39
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C41
CONECT      H41    1 C42
CONECT      H42    1 C42
END   
HET    2VC             81
HETNAM     2VC N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phen
HETNAM   2 2VC yl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}penta
HETNAM   3 2VC n-2-yl]-4-methylpiperazine-1-carboxamide
FORMUL      2VC    C27 H39 N9 O5 S1

RESIDUE   2VD     55
CONECT      CAM    4 CAL  CAI  H1   H2
CONECT      CAL    4 CAM  CAK  H3   H4
CONECT      CAK    4 CAL  CBD  CAJ  H5
CONECT      CBD    3 CAK  OBF  OBE
CONECT      OBF    2 CBD  H6
CONECT      OBE    1 CBD
CONECT      CAJ    4 CAK  CAH  H7   H8
CONECT      CAH    3 CAJ  CAI  NAG
CONECT      CAI    3 CAM  CAH  CAE
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H9
CONECT      CAA    3 CAF  BR   CAB
CONECT      BR     1 CAA
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAB  CAD  H11
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    3 CAH  CAD  CAO
CONECT      CAO    4 NAG  CAP  H12  H13
CONECT      CAP    3 CAO  OAQ  N
CONECT      OAQ    1 CAP
CONECT      N      3 CAP  CA   H14
CONECT      CA     4 N    C    CB   H15
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H16
CONECT      O      1 C
CONECT      CB     4 CA   CG   H17  H18
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H19
CONECT      CE1    3 CD1  CZ   H20
CONECT      CZ     3 CE1  CE2  H21
CONECT      CE2    3 CZ   CD2  H22
CONECT      CD2    3 CG   CE2  H23
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAK
CONECT      H6     1 OBF
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAF
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 N
CONECT      H15    1 CA
CONECT      H16    1 OXT
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CD1
CONECT      H20    1 CE1
CONECT      H21    1 CZ
CONECT      H22    1 CE2
CONECT      H23    1 CD2
END   
HET    2VD             55
HETNAM     2VD (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}
HETNAM   2 2VD -2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxyl
HETNAM   3 2VD ic acid
FORMUL      2VD    C24 H23 Br1 N2 O5

RESIDUE   2VE     42
CONECT      OAX    1 CAW
CONECT      CAW    3 OAX  OAY  CAV
CONECT      OAY    2 CAW  H1
CONECT      CAV    4 CAW  NAU  H2   H3
CONECT      NAU    3 CAV  C    H4
CONECT      C      3 NAU  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H5   H6
CONECT      N      3 CA   CAH  CAA
CONECT      CAH    3 N    CAJ  CAI
CONECT      CAJ    4 CAH  CAK  H7   H8
CONECT      CAK    4 CAJ  CAO  CAL  H9
CONECT      CAO    3 CAK  OAQ  OAP
CONECT      OAQ    1 CAO
CONECT      OAP    2 CAO  H10
CONECT      CAL    4 CAK  CAM  H11  H12
CONECT      CAM    4 CAL  CAI  H13  H14
CONECT      CAI    3 CAH  CAM  CAB
CONECT      CAB    3 CAI  CAA  CAC
CONECT      CAA    3 N    CAB  CAF
CONECT      CAF    3 CAA  CAE  H15
CONECT      CAE    3 CAF  CAD  H16
CONECT      CAD    3 CAE  BR   CAC
CONECT      BR     1 CAD
CONECT      CAC    3 CAB  CAD  H17
CONECT      H1     1 OAY
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 NAU
CONECT      H5     1 CA
CONECT      H6     1 CA
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 OAP
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAF
CONECT      H16    1 CAE
CONECT      H17    1 CAC
END   
HET    2VE             42
HETNAM     2VE (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,
HETNAM   2 2VE 3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
FORMUL      2VE    C17 H17 Br1 N2 O5

RESIDUE   2VF     36
CONECT      O2     1 C13
CONECT      C13    3 O2   N1   C12
CONECT      N1     3 C13  H1   H2
CONECT      C12    4 C13  N    H3   H4
CONECT      N      3 C12  C3   C11
CONECT      C3     3 N    C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C    H6
CONECT      C11    3 N    C10  C5
CONECT      C10    4 C11  C8   H7   H8
CONECT      C8     4 C10  C9   C7   H9
CONECT      C9     3 C8   O1   O
CONECT      O1     1 C9
CONECT      O      2 C9   H10
CONECT      C7     4 C8   C6   H11  H12
CONECT      C6     4 C7   C5   H13  H14
CONECT      C5     3 C11  C6   C4
CONECT      C4     3 C3   C5   C14
CONECT      C14    3 C4   C    H15
CONECT      C      3 C1   C14  CL
CONECT      CL     1 C
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C8
CONECT      H10    1 O
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C14
END   
HET    2VF             36
HETNAM     2VF (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro
HETNAM   2 2VF -1H-carbazole-2-carboxylic acid
FORMUL      2VF    C15 H15 Cl1 N2 O3

RESIDUE   2VG     29
CONECT      CL     1 C4
CONECT      C4     3 CL   C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   C8
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C2   C6   N
CONECT      N      3 C1   C7   H4
CONECT      C7     3 N    C8   C9
CONECT      C8     3 C2   C7   C12
CONECT      C12    4 C8   C11  H5   H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C9     4 C7   C10  H9   H10
CONECT      C10    4 C11  C9   C13  H11
CONECT      C13    3 C10  O1   O2
CONECT      O1     1 C13
CONECT      O2     2 C13  H12
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 O2
END   
HET    2VG             29
HETNAM     2VG (2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxy
HETNAM   2 2VG lic acid
FORMUL      2VG    C13 H12 Cl1 N1 O2

RESIDUE   2VH     47
CONECT      F2     1 C
CONECT      C      3 F2   C5   C1
CONECT      C5     3 C    F    C4
CONECT      F      1 C5
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C2   C6
CONECT      C2     3 C3   F1   C1
CONECT      F1     1 C2
CONECT      C1     3 C    C2   H2
CONECT      C6     4 C3   C10  O    H3
CONECT      C10    4 C6   N    C9   H4
CONECT      N      3 C10  H5   H6
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     4 C9   C7   N1   H10
CONECT      C7     4 C8   O    H11  H12
CONECT      O      2 C6   C7
CONECT      N1     3 C8   C14  C11
CONECT      C14    4 N1   C13  H14  H15
CONECT      C13    3 C14  N2   C12
CONECT      N2     2 C13  N3
CONECT      N3     3 N2   S    C15
CONECT      S      4 N3   O2   C16  O1
CONECT      O2     1 S
CONECT      C16    4 S    H16  H17  H18
CONECT      O1     1 S
CONECT      C15    3 N3   C12  H19
CONECT      C12    3 C13  C15  C11
CONECT      C11    4 N1   C12  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C11
CONECT      H21    1 C11
END   
HET    2VH             47
HETNAM     2VH (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4
HETNAM   2 2VH -c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydr
HETNAM   3 2VH o-2H-pyran-3-amine
FORMUL      2VH    C17 H19 F3 N4 O3 S1

RESIDUE   2VI     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 N7   C3   C5
CONECT      C6     3 C1   C11  C5
CONECT      C8     3 C9   C27  N7
CONECT      C9     3 C8   C14  C5
CONECT      C11    3 C6   N12  O15
CONECT      C14    4 C9   C13  H3   H4
CONECT      C16    3 C17  C27  C21
CONECT      C17    3 C16  C18  H5
CONECT      C20    3 C19  C21  H6
CONECT      C23    4 C24  N12  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C25    4 C24  O26  H11  H12
CONECT      C27    4 C8   C16  H13  H14
CONECT      CL     1 C19
CONECT      C19    3 C20  CL   C18
CONECT      C18    3 C17  C19  H15
CONECT      C21    3 C16  C20  H16
CONECT      N7     3 C4   C8   H17
CONECT      C3     3 C2   C4   O10
CONECT      O10    2 C3   C29
CONECT      F31    1 C29
CONECT      F30    1 C29
CONECT      C29    4 O10  F31  F30  H18
CONECT      C5     3 C4   C6   C9
CONECT      C13    4 C14  N12  H19  H20
CONECT      N12    3 C11  C23  C13
CONECT      O15    1 C11
CONECT      O26    2 C25  C28
CONECT      C28    4 O26  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 N7
CONECT      H18    1 C29
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
END   
HET    2VI             54
HETNAM     2VI 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10
HETNAM   2 2VI -(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]tr
HETNAM   3 2VI ideca-1,4(13),5,7-tetraen-9-one
FORMUL      2VI    C23 H23 Cl1 F2 N2 O3

RESIDUE   2VJ     60
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   N8
CONECT      N6     2 C7   C5
CONECT      C7     3 N6   C9   N8
CONECT      C9     4 C7   C11  C15  H6
CONECT      C11    4 C9   C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C9   C14  C17  H15
CONECT      C20    4 C21  N19  H16  H17
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H18
CONECT      C24    3 C23  C25  CL8
CONECT      C30    3 S29  N31  N35
CONECT      C33    3 C34  N31  C36
CONECT      C34    3 C33  N35  H19
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 N6   C4   S29
CONECT      N8     2 C3   C7
CONECT      C17    3 C15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  H21
CONECT      C23    3 C22  C24  H22
CONECT      C25    3 C24  C26  CL7
CONECT      C26    3 C21  C25  H23
CONECT      CL7    1 C25
CONECT      CL8    1 C24
CONECT      S29    2 C30  C5
CONECT      N31    3 C30  C33  H24
CONECT      N35    2 C30  C34
CONECT      C36    3 C33  O37  O38
CONECT      O37    1 C36
CONECT      O38    2 C36  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C34
CONECT      H20    1 C4
CONECT      H21    1 N19
CONECT      H22    1 C23
CONECT      H23    1 C26
CONECT      H24    1 N31
CONECT      H26    1 O38
END   
HET    2VJ             60
HETNAM     2VJ 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohe
HETNAM   2 2VJ xyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-car
HETNAM   3 2VJ boxylic acid
FORMUL      2VJ    C24 H25 Cl2 N5 O3 S1

RESIDUE   2VK     65
CONECT      CAK    3 CAI  CAZ  H1
CONECT      CAI    3 CAK  CAY  H2
CONECT      CAY    3 CAI  CAC  CAJ
CONECT      CAC    2 CAY  NAA
CONECT      NAA    1 CAC
CONECT      CAJ    3 CAY  CAL  H3
CONECT      CAL    3 CAJ  CAZ  H4
CONECT      CAZ    3 CAK  CAL  OAX
CONECT      OAX    2 CAZ  CAP
CONECT      CAP    4 OAX  CAO  H5   H6
CONECT      CAO    4 CAP  CAU  H7   H8
CONECT      CAU    4 CAO  NBD  H9   H10
CONECT      NBD    3 CAU  CAW  CAV
CONECT      CAW    4 NBD  CAT  H12  H13
CONECT      CAT    4 CAW  CBC  H14  H15
CONECT      CAV    4 NBD  CAS  H16  H17
CONECT      CAS    4 CAV  CBC  H18  H19
CONECT      CBC    4 CAT  CAS  CBE  H20
CONECT      CBE    4 CBC  CBB  OAB  CBA
CONECT      CBB    4 CBE  CAQ  CAR  H21
CONECT      CAQ    4 CBB  CAM  H22  H23
CONECT      CAM    4 CAQ  CAN  H24  H25
CONECT      CAN    4 CAM  CAR  H26  H27
CONECT      CAR    4 CBB  CAN  H28  H29
CONECT      OAB    2 CBE  H30
CONECT      CBA    3 CBE  CAG  CAH
CONECT      CAG    3 CBA  CAE  H31
CONECT      CAE    3 CAG  CAD  H32
CONECT      CAD    3 CAE  CAF  H33
CONECT      CAF    3 CAD  CAH  H34
CONECT      CAH    3 CBA  CAF  H35
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CBC
CONECT      H21    1 CBB
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 OAB
CONECT      H31    1 CAG
CONECT      H32    1 CAE
CONECT      H33    1 CAD
CONECT      H34    1 CAF
CONECT      H35    1 CAH
END   
HET    2VK             65
HETNAM     2VK 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin
HETNAM   2 2VK -1-yl}propoxy)benzonitrile
FORMUL      2VK    C27 H34 N2 O2

RESIDUE   2VL     79
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   H7
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  S15
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  S15  C16
CONECT      S15    2 C11  C14
CONECT      C16    4 C14  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C13  C18  H15  H16
CONECT      C20    3 C3   C21  N26
CONECT      C21    3 C20  N22  H17
CONECT      N22    3 C21  C23  C44
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  N26  N27
CONECT      N26    2 C20  C25
CONECT      N27    3 C25  C28  H18
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H21
CONECT      C33    3 C28  C32  H22
CONECT      C34    4 C31  C36  N41  H23
CONECT      C36    3 C34  O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36  C39  C43
CONECT      C39    4 N38  C40  H24  H25
CONECT      C40    4 C39  N41  H26  H27
CONECT      N41    3 C34  C40  C42
CONECT      C42    4 N41  H29  H30  H31
CONECT      C43    4 N38  H32  H33  H34
CONECT      C44    4 N22  H35  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N8
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 N27
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C40
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C43
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C44
END   
HET    2VL             79
HETSYN     2VL GDC0834
HETNAM     2VL N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phen
HETNAM   2 2VL yl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-met
HETNAM   3 2VL hylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carbo
HETNAM   4 2VL xamide
FORMUL      2VL    C33 H36 N6 O3 S1

RESIDUE   2VM     55
CONECT      CAM    4 CAL  CAI  H1   H2
CONECT      CAL    4 CAM  CAK  H3   H4
CONECT      CAK    4 CAL  CBD  CAJ  H5
CONECT      CBD    3 CAK  OBF  OBE
CONECT      OBF    1 CBD
CONECT      OBE    2 CBD  H6
CONECT      CAJ    4 CAK  CAH  H7   H8
CONECT      CAH    3 CAJ  CAI  NAG
CONECT      CAI    3 CAM  CAH  CAE
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H9
CONECT      CAA    3 CAF  BR   CAB
CONECT      BR     1 CAA
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAB  CAD  H11
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    3 CAH  CAD  CAO
CONECT      CAO    4 NAG  CAP  H12  H13
CONECT      CAP    3 CAO  OAQ  N
CONECT      OAQ    1 CAP
CONECT      N      3 CAP  CA   H14
CONECT      CA     4 N    C    CB   H15
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H16
CONECT      O      1 C
CONECT      CB     4 CA   CG   H17  H18
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H19
CONECT      CE1    3 CD1  CZ   H20
CONECT      CZ     3 CE1  CE2  H21
CONECT      CE2    3 CZ   CD2  H22
CONECT      CD2    3 CG   CE2  H23
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAK
CONECT      H6     1 OBE
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAF
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 N
CONECT      H15    1 CA
CONECT      H16    1 OXT
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CD1
CONECT      H20    1 CE1
CONECT      H21    1 CZ
CONECT      H22    1 CE2
CONECT      H23    1 CD2
END   
HET    2VM             55
HETNAM     2VM (2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}
HETNAM   2 2VM -2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxyl
HETNAM   3 2VM ic acid
FORMUL      2VM    C24 H23 Br1 N2 O5

RESIDUE   2VN     81
CONECT      C26    4 C27  C28  C29  S1
CONECT      C1     4 C2   C6   H2   H1
CONECT      C10    4 C11  C9   H18  H17
CONECT      C11    4 C10  C12  H20  H19
CONECT      C12    4 C11  C13  H22  H21
CONECT      C13    4 C12  C14  C18  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H31  H30
CONECT      C18    4 C13  C17  H32  H33
CONECT      C19    4 C20  C8   H35  H34
CONECT      C2     4 C1   C3   N1   H3
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  HK6
CONECT      C22    3 C21  C23  HL7
CONECT      C23    3 C22  C24  S1
CONECT      C24    3 C23  C25  HL8
CONECT      C25    3 C20  C24  HK9
CONECT      C27    3 C26  O2   O3
CONECT      C28    4 C26  HJ2  HJ1  HJ0
CONECT      C29    4 C26  HJ4  HJ5  HJ3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C55  H7   H6
CONECT      C55    4 C4   C6   H9   H8
CONECT      C6     4 C1   C55  H11  H10
CONECT      C7     3 N2   N1   O1
CONECT      C8     4 C19  N2   H14  H13
CONECT      C9     4 C10  N2   H16  H15
CONECT      N2     3 C7   C8   C9
CONECT      N1     3 C2   C7   H12
CONECT      O2     2 C27  H36
CONECT      O1     1 C7
CONECT      O3     1 C27
CONECT      S1     2 C26  C23
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H18    1 C10
CONECT      H17    1 C10
CONECT      H20    1 C11
CONECT      H19    1 C11
CONECT      H22    1 C12
CONECT      H21    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H31    1 C17
CONECT      H30    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H35    1 C19
CONECT      H34    1 C19
CONECT      H3     1 C2
CONECT      HK6    1 C21
CONECT      HL7    1 C22
CONECT      HL8    1 C24
CONECT      HK9    1 C25
CONECT      HJ2    1 C28
CONECT      HJ1    1 C28
CONECT      HJ0    1 C28
CONECT      HJ4    1 C29
CONECT      HJ5    1 C29
CONECT      HJ3    1 C29
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C4
CONECT      H6     1 C4
CONECT      H9     1 C55
CONECT      H8     1 C55
CONECT      H11    1 C6
CONECT      H10    1 C6
CONECT      H14    1 C8
CONECT      H13    1 C8
CONECT      H16    1 C9
CONECT      H15    1 C9
CONECT      H12    1 N1
CONECT      H36    1 O2
END   
HET    2VN             81
HETNAM     2VN 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino
HETNAM   2 2VN ]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
FORMUL      2VN    C29 H46 N2 O3 S1

RESIDUE   2VO     83
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C42
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  H4   H5   H6
CONECT      C06    3 C04  C07  N41
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    3 C07  N09  C39
CONECT      N09    3 C08  C10  H9
CONECT      C10    3 N09  C11  C33
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  N13  C27
CONECT      N13    3 C12  C14  H12
CONECT      C14    3 N13  C15  C25
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  N17  C22
CONECT      N17    3 C16  C18  H14
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  C22  H15
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C16  C20  C23  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    4 C23  H22  H23  H24
CONECT      C25    3 C14  C26  C27
CONECT      C26    4 C25  H25  H26  H27
CONECT      C27    3 C12  C25  C28
CONECT      C28    4 C27  C29  H28  H29
CONECT      C29    4 C28  C30  H30  H31
CONECT      C30    3 C29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H32
CONECT      C33    3 C10  C34  C39
CONECT      C34    4 C33  C35  H33  H34
CONECT      C39    3 C08  C33  C40
CONECT      C40    4 C39  H35  H36  H37
CONECT      N41    2 C06  C42
CONECT      C42    3 C03  N41  O43
CONECT      O43    1 C42
CONECT      C35    4 C34  C36  H38  H39
CONECT      C36    3 C35  O37  O38
CONECT      O37    1 C36
CONECT      O38    2 C36  H40
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 N09
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 N13
CONECT      H13    1 C15
CONECT      H14    1 N17
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 O32
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 O38
END   
HET    2VO             83
HETNAM     2VO Phytochromobilin, bound form
FORMUL      2VO    C33 H40 N4 O6

RESIDUE   2VP     47
CONECT      C2'    4 C1'  C7   H1   H2
CONECT      C1'    4 C2'  C18  H3   H4
CONECT      C18    4 C1'  C5   H5   H6
CONECT      C5     3 C18  C4   C6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C7'  C1
CONECT      C7'    4 C2   H9   H10  H11
CONECT      C1     3 C2   C6   H12
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C2'  C6   C8
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H14  H15  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H20  H21  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  O2   O1
CONECT      O2     1 C15
CONECT      O1     2 C15  H24
CONECT      H1     1 C2'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C7'
CONECT      H10    1 C7'
CONECT      H11    1 C7'
CONECT      H12    1 C1
CONECT      H13    1 C8
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C14
CONECT      H24    1 O1
END   
HET    2VP             47
HETNAM     2VP (2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronapht
HETNAM   2 2VP halen-1(2H)-ylidene)octa-2,4,6-trienoic acid
FORMUL      2VP    C21 H24 O2

RESIDUE   2VQ     27
CONECT      S1     4 O1   O2   N5   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N5     3 S1   C1   H1
CONECT      C1     4 N5   C2   H2   H3
CONECT      C2     4 C1   N2   H4   H5
CONECT      N3     2 C4   C5
CONECT      N4     3 C3   O4   O5
CONECT      C3     3 N4   C4   N2
CONECT      C4     3 N3   C3   H6
CONECT      C5     3 N3   C6   N2
CONECT      C6     4 C5   H7   H8   H9
CONECT      N2     3 C2   C3   C5
CONECT      O4     1 N4
CONECT      O5     1 N4
CONECT      N1     3 S1   H10  H11
CONECT      H1     1 N5
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N1
CONECT      H11    1 N1
END   
HET    2VQ             27
HETNAM     2VQ N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
FORMUL      2VQ    C6 H11 N5 O4 S1

RESIDUE   2VR     47
CONECT      C2'    4 C1'  C7   H1   H2
CONECT      C1'    4 C2'  C18  H3   H4
CONECT      C18    4 C1'  C5   H5   H6
CONECT      C5     3 C18  C4   C6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C8'  C6
CONECT      C8'    4 C1   H10  H11  H12
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C2'  C6   C8
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H14  H15  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H20  H21  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C15  H24
CONECT      H1     1 C2'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C8'
CONECT      H11    1 C8'
CONECT      H12    1 C8'
CONECT      H13    1 C8
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C14
CONECT      H24    1 O2
END   
HET    2VR             47
HETNAM     2VR (2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronapht
HETNAM   2 2VR halen-1(2H)-ylidene)octa-2,4,6-trienoic acid
FORMUL      2VR    C21 H24 O2

RESIDUE   2VS     16
CONECT      CA6    3 OA4  CA5  H1
CONECT      OA4    1 CA6
CONECT      CA5    3 CA6  CA4  H4
CONECT      CA4    3 CA5  CA3  H5
CONECT      CA3    3 CA4  CA2  H6
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2  H7
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    2 CA1  H8
CONECT      OA1    1 CA1
CONECT      H1     1 CA6
CONECT      H4     1 CA5
CONECT      H5     1 CA4
CONECT      H6     1 CA3
CONECT      H7     1 OA3
CONECT      H8     1 OA2
END   
HET    2VS             16
HETNAM     2VS (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
FORMUL      2VS    C6 H6 O4

RESIDUE   2VT     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   N8   C11
CONECT      N8     3 C7   N9   H5
CONECT      N9     2 C4   N8
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H6
CONECT      C14    3 N13  C15  C18
CONECT      C15    3 C14  N16  H7
CONECT      N16    2 C15  N17
CONECT      N17    3 N16  C18  C19
CONECT      C18    3 C14  N17  H8
CONECT      C19    4 N17  C20  H9   H10
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C20  C24  H14
CONECT      C26    2 C24  N27
CONECT      N27    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 N8
CONECT      H6     1 N13
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C25
END   
HET    2VT             40
HETNAM     2VT N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-car
HETNAM   2 2VT boxamide
FORMUL      2VT    C19 H14 N6 O1

RESIDUE   2VU     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     2 C5   N8
CONECT      N8     1 C7
CONECT      C9     4 C3   N10  H5   H6
CONECT      N10    3 C9   C11  N14
CONECT      C11    3 N10  C12  H7
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C12  N14  H8
CONECT      N14    2 N10  C13
CONECT      N15    3 C12  C16  H9
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  N27
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  C28
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C19  C23  N25
CONECT      N25    3 C24  N27  H13
CONECT      N27    2 C18  N25
CONECT      C28    3 C22  C29  C33
CONECT      C29    3 C28  N30  H14
CONECT      N30    3 C29  N32  H15
CONECT      N32    2 N30  C33
CONECT      C33    3 C28  N32  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 N15
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 N25
CONECT      H14    1 C29
CONECT      H15    1 N30
CONECT      H16    1 C33
END   
HET    2VU             47
HETNAM     2VU N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-y
HETNAM   2 2VU l)-1H-indazole-3-carboxamide
FORMUL      2VU    C22 H16 N8 O1

RESIDUE   2VV     60
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H5   H6   H7
CONECT      C4     4 N2   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C8   N14  H12
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C8   C12  H17
CONECT      N14    3 C6   C15  N18
CONECT      C15    3 N14  C16  H18
CONECT      C16    3 C15  C17  N19
CONECT      C17    3 C16  N18  H19
CONECT      N18    2 N14  C17
CONECT      N19    3 C16  C20  H20
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    3 C20  C23  N31
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C23  C27  N29
CONECT      N29    3 C28  N31  H24
CONECT      N31    2 C22  N29
CONECT      C32    3 C26  C33  C37
CONECT      C33    3 C32  N34  H25
CONECT      N34    3 C33  N36  H26
CONECT      N36    2 N34  C37
CONECT      C37    3 C32  N36  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 N19
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 N29
CONECT      H25    1 C33
CONECT      H26    1 N34
CONECT      H27    1 C37
END   
HET    2VV             60
HETNAM     2VV N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol
HETNAM   2 2VV -4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
FORMUL      2VV    C25 H26 N8 O1

RESIDUE   2VW     60
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H5   H6   H7
CONECT      C4     4 N2   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C8   N14  H12
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C8   C12  H17
CONECT      N14    3 C6   C15  N18
CONECT      C15    3 N14  C16  H18
CONECT      C16    3 C15  C17  N19
CONECT      C17    3 C16  N18  H19
CONECT      N18    2 N14  C17
CONECT      N19    3 C16  C20  H20
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    3 C20  C23  N31
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C23  C27  N29
CONECT      N29    3 C28  N31  H24
CONECT      N31    2 C22  N29
CONECT      C32    3 C26  C33  C37
CONECT      C33    3 C32  N34  H25
CONECT      N34    3 C33  N36  H26
CONECT      N36    2 N34  C37
CONECT      C37    3 C32  N36  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 N19
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 N29
CONECT      H25    1 C33
CONECT      H26    1 N34
CONECT      H27    1 C37
END   
HET    2VW             60
HETNAM     2VW N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol
HETNAM   2 2VW -4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
FORMUL      2VW    C25 H26 N8 O1

RESIDUE   2VX     49
CONECT      N1     3 C2   C15  C29
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   F9
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   F8
CONECT      F8     1 C7
CONECT      F9     1 C3
CONECT      N10    3 C4   S11  H3
CONECT      S11    4 N10  C12  O27  O28
CONECT      C12    4 S11  C14  H4   H5
CONECT      C13    4 C14  H6   H7   H8
CONECT      C14    4 C12  C13  H9   H10
CONECT      C15    3 N1   C16  C20
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C15  C19  H13
CONECT      N21    2 C18  C22
CONECT      C22    3 N21  N23  H14
CONECT      N23    3 C22  C24  C25
CONECT      C24    3 C19  N23  O26
CONECT      C25    4 N23  H15  H16  H17
CONECT      O26    1 C24
CONECT      O27    1 S11
CONECT      O28    1 S11
CONECT      C29    4 N1   H18  H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
END   
HET    2VX             49
HETNAM     2VX N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroqui
HETNAM   2 2VX nazolin-6-yl)amino]phenyl}propane-1-sulfonamide
FORMUL      2VX    C19 H20 F2 N4 O3 S1

RESIDUE   2VY     30
CONECT      CM2    4 C2A  H1   H2   H3
CONECT      N4A    3 C4A  H4   H5
CONECT      CM4    4 C4   H6   H7   H8
CONECT      O1     1 C6
CONECT      C6     3 O1   C5   H10
CONECT      C2     3 S1   C3   H12
CONECT      S1     2 C2   C5
CONECT      C5     3 C6   S1   C4
CONECT      C4     3 CM4  C5   C3
CONECT      C3     3 C2   C4   C7A
CONECT      C7A    4 C3   C5A  H13  H14
CONECT      C4A    3 N4A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 CM2  N3A  N1A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H15
CONECT      C5A    3 C7A  C4A  C6A
CONECT      H1     1 CM2
CONECT      H2     1 CM2
CONECT      H3     1 CM2
CONECT      H4     1 N4A
CONECT      H5     1 N4A
CONECT      H6     1 CM4
CONECT      H7     1 CM4
CONECT      H8     1 CM4
CONECT      H10    1 C6
CONECT      H12    1 C2
CONECT      H13    1 C7A
CONECT      H14    1 C7A
CONECT      H15    1 C6A
END   
HET    2VY             30
HETNAM     2VY 4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthio
HETNAM   2 2VY phene-2-carbaldehyde
FORMUL      2VY    C12 H13 N3 O1 S1

RESIDUE   2VZ     47
CONECT      C2'    4 C1'  C7   H1   H2
CONECT      C1'    4 C2'  C18  H3   H4
CONECT      C18    4 C1'  C5   H5   H6
CONECT      C5     3 C18  C4   C6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C6'  C2
CONECT      C6'    4 C3   H8   H9   H10
CONECT      C2     3 C3   C1   H11
CONECT      C1     3 C2   C6   H12
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C2'  C6   C8
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H14  H15  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H20  H21  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  O1   O2
CONECT      O1     2 C15  H24
CONECT      O2     1 C15
CONECT      H1     1 C2'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C4
CONECT      H8     1 C6'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C8
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C14
CONECT      H24    1 O1
END   
HET    2VZ             47
HETNAM     2VZ (2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronapht
HETNAM   2 2VZ halen-1(2H)-ylidene)octa-2,4,6-trienoic acid
FORMUL      2VZ    C21 H24 O2

RESIDUE   2W0     47
CONECT      C5'    4 C4   H1   H2   H3
CONECT      C4     3 C5'  C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      C6     3 C1   C5   C7
CONECT      C5     3 C4   C6   C18
CONECT      C18    4 C5   C1'  H7   H8
CONECT      C1'    4 C18  C2'  H9   H10
CONECT      C2'    4 C1'  C7   H11  H12
CONECT      C7     3 C6   C2'  C8
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H14  H15  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H20  H21  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  O2   O1
CONECT      O2     1 C15
CONECT      O1     2 C15  H24
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C1'
CONECT      H10    1 C1'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT      H13    1 C8
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C14
CONECT      H24    1 O1
END   
HET    2W0             47
HETNAM     2W0 (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronapht
HETNAM   2 2W0 halen-1(2H)-ylidene)octa-2,4,6-trienoic acid
FORMUL      2W0    C21 H24 O2

RESIDUE   2W1     51
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  N04  N11
CONECT      N04    3 C03  C05  H1
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C05  C09  N11
CONECT      N11    2 C03  C10
CONECT      C12    3 C02  C13  C30
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  O16  C29
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C17  C21  C23
CONECT      C23    4 C22  C24  C28  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C25    4 C24  O26  H15  H16
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H17  H18
CONECT      C28    4 C23  C27  H19  H20
CONECT      C29    3 C15  C30  H21
CONECT      C30    3 C12  C29  H22
CONECT      H1     1 N04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C30
END   
HET    2W1             51
HETNAM     2W1 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)py
HETNAM   2 2W1 ridin-2-yl]oxy}phenyl)methanone
FORMUL      2W1    C24 H21 N3 O3

RESIDUE   2W2     41
CONECT      OXT    2 C    H1
CONECT      CAQ    3 CAK  OAC  OAF
CONECT      CAK    4 CAQ  CAM  H2   H3
CONECT      CAM    4 CAK  CAU  H4   H5
CONECT      CAU    4 CAM  CAS  N    H6
CONECT      OAC    1 CAQ
CONECT      OAF    2 CAQ  H7
CONECT      CAS    3 CAU  OAH  OAE
CONECT      OAH    2 CAS  H8
CONECT      OAE    1 CAS
CONECT      N      3 CAU  CA   H9
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   H12  H13
CONECT      CG     4 CB   CD   H14  H15
CONECT      CD     4 CG   NE   H16  H17
CONECT      NE     3 CD   CZ   H18
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ   H19  H20
CONECT      NH1    2 CZ   H21
CONECT      H1     1 OXT
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAU
CONECT      H7     1 OAF
CONECT      H8     1 OAH
CONECT      H9     1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CG
CONECT      H15    1 CG
CONECT      H16    1 CD
CONECT      H17    1 CD
CONECT      H18    1 NE
CONECT      H19    1 NH2
CONECT      H20    1 NH2
CONECT      H21    1 NH1
END   
HET    2W2             41
HETSYN     2W2 Nopaline
HETNAM     2W2 N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic ac
HETNAM   2 2W2 id
FORMUL      2W2    C11 H20 N4 O6

RESIDUE   2W3     63
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   N8
CONECT      N6     2 C7   C5
CONECT      C7     3 N6   C9   N8
CONECT      C9     4 C7   C11  C15  H6
CONECT      C11    4 C9   C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C9   C14  C17  H15
CONECT      C20    4 C21  N19  H16  H17
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H18
CONECT      C24    3 C23  C25  CL8
CONECT      C32    3 C34  N30  O33
CONECT      C34    3 C32  C35  C38
CONECT      C35    3 C34  N36  O37
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 N6   C4   C29
CONECT      N8     2 C3   C7
CONECT      C17    3 C15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  H21
CONECT      C23    3 C22  C24  H22
CONECT      C25    3 C24  C26  CL7
CONECT      C26    3 C21  C25  H23
CONECT      CL7    1 C25
CONECT      CL8    1 C24
CONECT      C29    3 C5   N30  N36
CONECT      N30    3 C32  C29  H24
CONECT      O33    1 C32
CONECT      N36    2 C35  C29
CONECT      O37    2 C35  H19
CONECT      C38    3 C34  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H20    1 C4
CONECT      H21    1 N19
CONECT      H22    1 C23
CONECT      H23    1 C26
CONECT      H24    1 N30
CONECT      H25    1 N40
CONECT      H26    1 N40
CONECT      H19    1 O37
END   
HET    2W3             63
HETNAM     2W3 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cy
HETNAM   2 2W3 clohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanyl
HETNAM   3 2W3 idene-1H-pyrimidine-5-carboxamide
FORMUL      2W3    C25 H26 Cl2 N6 O4

RESIDUE   2W4     56
CONECT      N1     3 C10  C09  C11
CONECT      C10    3 N1   N03  O02
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C24  C14  C18
CONECT      C20    3 C19  O1   C23
CONECT      C21    3 C22  O1   H3
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C17  C23  H5
CONECT      O01    1 C01
CONECT      C01    3 O01  C02  N01
CONECT      C02    4 C01  C03  C04  H6
CONECT      C03    4 C02  C04  H7   H8
CONECT      C04    4 C02  C03  H9   H10
CONECT      N01    3 C01  C05  C1
CONECT      C05    4 N01  C06  H11  H12
CONECT      C06    4 C05  C07  H13  H14
CONECT      C07    4 C06  C08  C1   H15
CONECT      C08    4 C07  C09  H16  H17
CONECT      C09    3 N1   C08  N02
CONECT      N02    2 C09  N03
CONECT      N03    3 C10  N02  H18
CONECT      O02    1 C10
CONECT      C11    3 N1   C12  C16
CONECT      C12    3 C13  C11  H19
CONECT      C14    3 C13  C15  C17
CONECT      C16    3 C15  C11  H20
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C20  C18  H22
CONECT      O1     2 C20  C21
CONECT      C23    3 C20  C22  C24
CONECT      C1     4 N01  C07  H23  H24
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 N03
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    2W4             56
HETNAM     2W4 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropyl
HETNAM   2 2W4 carbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-t
HETNAM   3 2W4 riazol-3-one
FORMUL      2W4    C25 H24 N4 O3

RESIDUE   2W5     51
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 O2   C4   N10
CONECT      C7     4 O6   H4   H5   H6
CONECT      C9     3 C11  N8   N10
CONECT      C11    4 C9   C13  C17  H7
CONECT      C13    4 C11  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C19    3 C17  O20  N21
CONECT      C22    4 N21  C23  H16  H17
CONECT      C24    3 C23  C25  H18
CONECT      C30    3 C23  C28  H19
CONECT      O2     2 C1   C3
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 C4   O6   N8
CONECT      O6     2 C7   C5
CONECT      N8     2 C9   C5
CONECT      N10    2 C3   C9
CONECT      C17    4 C11  C16  C19  H21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H22
CONECT      C23    3 C22  C24  C30
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  CL7  C28
CONECT      CL7    1 C26
CONECT      C28    3 C30  C26  CL9
CONECT      CL9    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C30
CONECT      H20    1 C4
CONECT      H21    1 C17
CONECT      H22    1 N21
CONECT      H23    1 C25
END   
HET    2W5             51
HETNAM     2W5 (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidi
HETNAM   2 2W5 n-2-yl)cyclohexanecarboxamide
FORMUL      2W5    C20 H23 Cl2 N3 O3

RESIDUE   2W6     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C3   C8   N13  H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   N10  H9   H10
CONECT      N10    3 C9   C11  C12
CONECT      C11    4 N10  H12  H13  H14
CONECT      C12    4 N10  H15  H16  H17
CONECT      N13    3 C7   N14  C17
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  C16  H18
CONECT      C16    3 C15  C17  N18
CONECT      C17    3 N13  C16  H19
CONECT      N18    3 C16  C19  H20
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  N25
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  N24  C26
CONECT      N24    3 C23  N25  H21
CONECT      N25    2 C21  N24
CONECT      C26    4 C23  C27  H22  H23
CONECT      C27    4 C26  C28  C30  C31
CONECT      C28    4 C27  C29  H24  H25
CONECT      C29    4 C22  C28  H26  H27
CONECT      C30    4 C27  H28  H29  H30
CONECT      C31    4 C27  H31  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 N18
CONECT      H21    1 N24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
END   
HET    2W6             63
HETNAM     2W6 N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol
HETNAM   2 2W6 -4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-ca
HETNAM   3 2W6 rboxamide
FORMUL      2W6    C24 H32 N6 O1

RESIDUE   2W7     48
CONECT      S2     2 C5   H1
CONECT      C5     3 S2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C10    3 C5   C9   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  H3
CONECT      C12    4 N3   C13 H122 H121
CONECT      C13    3 C12  O3   N4
CONECT      O3     1 C13
CONECT      N4     3 C13  C14  H4
CONECT      C14    4 N4   C18  C24  C26
CONECT      C18    4 C14  C17 HZ12 HZ11
CONECT      C17    4 C18  C19  C16  HY1
CONECT      C19    4 C17  C23 HX22 HX21
CONECT      C23    4 C19  C24  C25  HY3
CONECT      C24    4 C14  C23 HZ21 HZ22
CONECT      C25    4 C23  C20 HX31 HX32
CONECT      C20    4 C25  C26  C16  HY2
CONECT      C26    4 C14  C20 HZ32 HZ31
CONECT      C16    4 C17  C20 HX12 HX11
CONECT      H1     1 S2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H4     1 N4
CONECT     HZ12    1 C18
CONECT     HZ11    1 C18
CONECT      HY1    1 C17
CONECT     HX22    1 C19
CONECT     HX21    1 C19
CONECT      HY3    1 C23
CONECT     HZ21    1 C24
CONECT     HZ22    1 C24
CONECT     HX31    1 C25
CONECT     HX32    1 C25
CONECT      HY2    1 C20
CONECT     HZ32    1 C26
CONECT     HZ31    1 C26
CONECT     HX12    1 C16
CONECT     HX11    1 C16
END   
HET    2W7             48
HETNAM     2W7 N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylam
HETNAM   2 2W7 ino]ethyl}-2-sulfanylbenzamide
FORMUL      2W7    C19 H24 N2 O2 S1

RESIDUE   2W8     33
CONECT      C1     3 C2   C7   C19
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C5   H2
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C1   C6   H4
CONECT      C9     4 C6   C10  H5   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    3 C10  O12  O14
CONECT      O12    2 C11  H9
CONECT      O14    1 C11
CONECT      C19    3 C1   C20  C30
CONECT      C20    3 C19  C22  H10
CONECT      C22    3 C20  C24  H11
CONECT      C24    3 C22  C26  H12
CONECT      C26    3 C24  N27  C30
CONECT      N27    3 C26  O28  O29
CONECT      O28    1 N27
CONECT      O29    1 N27
CONECT      C30    3 C19  C26  H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 O12
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C30
END   
HET    2W8             33
HETNAM     2W8 3-(3'-nitrobiphenyl-3-yl)propanoic acid
FORMUL      2W8    C15 H13 N1 O4

RESIDUE   2W9     30
CONECT      C1     3 C2   C16  C21
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C14
CONECT      C4     4 C3   C7   H2   H3
CONECT      C7     4 C4   C8   H4   H5
CONECT      C8     3 C7   O9   O11
CONECT      O9     2 C8   H6
CONECT      O11    1 C8
CONECT      C14    3 C3   C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C1   C15  H9
CONECT      C21    3 C1   O22  C29
CONECT      O22    2 C21  C23
CONECT      C23    3 O22  N24  C27
CONECT      N24    3 C23  O25  O26
CONECT      O25    1 N24
CONECT      O26    1 N24
CONECT      C27    3 C23  C29  H10
CONECT      C29    3 C21  C27  H11
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 O9
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C27
CONECT      H11    1 C29
END   
HET    2W9             30
HETNAM     2W9 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid
FORMUL      2W9    C13 H11 N1 O5

RESIDUE   2WA    110
CONECT      CBE    4 CBD  H1   H2   H3
CONECT      CBD    4 CBE  CBC  H4   H5
CONECT      CBC    4 CBD  CBB  H6   H7
CONECT      CBB    4 CBC  CBA  H8   H9
CONECT      CBA    4 CBB  CAZ  H10  H11
CONECT      CAZ    4 CBA  CAY  H12  H13
CONECT      CAY    4 CAZ  CAX  H14  H15
CONECT      CAX    4 CAY  CAW  H16  H17
CONECT      CAW    3 CAX  CAV  H18
CONECT      CAV    3 CAW  CAU  H19
CONECT      CAU    4 CAV  CAT  H20  H21
CONECT      CAT    4 CAU  CAS  H22  H23
CONECT      CAS    4 CAT  CAR  H24  H25
CONECT      CAR    4 CAS  CAQ  H26  H27
CONECT      CAQ    4 CAR  CAP  H28  H29
CONECT      CAP    4 CAQ  CAO  H30  H31
CONECT      CAO    4 CAP  OAD  OAN  H32
CONECT      OAD    2 CAO  H33
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  CAL  CBI  H34
CONECT      CAL    4 CAM  OAK  H35  H36
CONECT      OAK    2 CAL  H37
CONECT      CBI    4 CAM  OBJ  H38  H39
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  OCC  CBL  H40
CONECT      OCC    2 CBK  H41
CONECT      CBL    4 CBK  CBM  H42  H43
CONECT      CBM    4 CBL  CBN  H44  H45
CONECT      CBN    4 CBM  CBO  H46  H47
CONECT      CBO    4 CBN  CBP  H48  H49
CONECT      CBP    4 CBO  CBQ  H50  H51
CONECT      CBQ    4 CBP  CBR  H52  H53
CONECT      CBR    4 CBQ  CBS  H54  H55
CONECT      CBS    4 CBR  CBT  H56  H57
CONECT      CBT    4 CBS  CBU  H58  H59
CONECT      CBU    4 CBT  CBV  H60  H61
CONECT      CBV    4 CBU  CBW  H62  H63
CONECT      CBW    4 CBV  CBX  H64  H65
CONECT      CBX    4 CBW  CBY  H66  H67
CONECT      CBY    4 CBX  H68  H69  H70
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBD
CONECT      H5     1 CBD
CONECT      H6     1 CBC
CONECT      H7     1 CBC
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CBA
CONECT      H11    1 CBA
CONECT      H12    1 CAZ
CONECT      H13    1 CAZ
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAT
CONECT      H23    1 CAT
CONECT      H24    1 CAS
CONECT      H25    1 CAS
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 CAQ
CONECT      H29    1 CAQ
CONECT      H30    1 CAP
CONECT      H31    1 CAP
CONECT      H32    1 CAO
CONECT      H33    1 OAD
CONECT      H34    1 CAM
CONECT      H35    1 CAL
CONECT      H36    1 CAL
CONECT      H37    1 OAK
CONECT      H38    1 CBI
CONECT      H39    1 CBI
CONECT      H40    1 CBK
CONECT      H41    1 OCC
CONECT      H42    1 CBL
CONECT      H43    1 CBL
CONECT      H44    1 CBM
CONECT      H45    1 CBM
CONECT      H46    1 CBN
CONECT      H47    1 CBN
CONECT      H48    1 CBO
CONECT      H49    1 CBO
CONECT      H50    1 CBP
CONECT      H51    1 CBP
CONECT      H52    1 CBQ
CONECT      H53    1 CBQ
CONECT      H54    1 CBR
CONECT      H55    1 CBR
CONECT      H56    1 CBS
CONECT      H57    1 CBS
CONECT      H58    1 CBT
CONECT      H59    1 CBT
CONECT      H60    1 CBU
CONECT      H61    1 CBU
CONECT      H62    1 CBV
CONECT      H63    1 CBV
CONECT      H64    1 CBW
CONECT      H65    1 CBW
CONECT      H66    1 CBX
CONECT      H67    1 CBX
CONECT      H68    1 CBY
CONECT      H69    1 CBY
CONECT      H70    1 CBY
END   
HET    2WA            110
HETNAM     2WA (1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl
HETNAM   2 2WA ]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
FORMUL      2WA    C35 H70 O5

RESIDUE   2WB     37
CONECT      O1     2 C2   C22
CONECT      C2     3 O1   C3   C20
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C7   H1
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C3   C8   H4
CONECT      C13    4 C4   C14  H5   H6
CONECT      C14    3 C13  O15  O17
CONECT      O15    2 C14  H7
CONECT      O17    1 C14
CONECT      C20    3 C2   C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 O1   C21  C23
CONECT      C23    3 C22  C24  C34
CONECT      C24    3 C23  C26  H10
CONECT      C26    3 C24  N27  C30
CONECT      N27    3 C26  O28  O29
CONECT      O28    1 N27
CONECT      O29    1 N27
CONECT      C30    3 C26  C32  H11
CONECT      C32    3 C30  C34  H12
CONECT      C34    3 C23  C32  H13
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 O15
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C30
CONECT      H12    1 C32
CONECT      H13    1 C34
END   
HET    2WB             37
HETNAM     2WB {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
FORMUL      2WB    C18 H13 N1 O5

RESIDUE   2WC     51
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ  CAV HBA1 HBA2
CONECT      CAV    4 CAW  CBA  CAU  HAV
CONECT      CAU    4 CAV  O6  HAU1 HAU2
CONECT      O6     2 CAU  C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H21N H22N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     2 C4   C8
CONECT      C5     3 C6   C4   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   CAJ
CONECT      CAJ    3 C8   CAK  CAO
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAQ  CAO
CONECT      CAQ    3 CAN  OAS  OAR
CONECT      OAS    1 CAQ
CONECT      OAR    2 CAQ  HAR
CONECT      CAO    3 CAJ  CAN  CAP
CONECT      CAP    4 CAO HAP1 HAP2 HAP3
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAV    1 CAV
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H7     1 N7
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAR    1 OAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
END   
HET    2WC             51
HETNAM     2WC 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-meth
HETNAM   2 2WC yl-benzoic acid
FORMUL      2WC    C20 H23 N5 O3

RESIDUE   2WD     49
CONECT      C1     4 C2   O11  H1   H2
CONECT      C2     4 C1   C3   O21  H3
CONECT      C3     4 C2   O31  H4   H5
CONECT      O11    2 C1   H6
CONECT      C21    4 O21  C22  O22  H7
CONECT      O21    2 C2   C21
CONECT      C22    4 C21  C23  H8   H9
CONECT      O22    2 C21  H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C25    4 C24  H15  H16  H17
CONECT      C31    4 O31  C32  O32  H18
CONECT      O31    2 C3   C31
CONECT      C32    4 C31  C33  H19  H20
CONECT      O32    2 C31  H21
CONECT      C33    4 C32  C34  H22  H23
CONECT      C34    4 C33  C35  H24  H25
CONECT      C35    4 C34  C36  H26  H27
CONECT      C36    4 C35  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O11
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 O22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 O32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H30    1 C36
END   
HET    2WD             49
HETNAM     2WD (1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}pr
HETNAM   2 2WD opyl]oxy}hexan-1-ol
FORMUL      2WD    C14 H30 O5

RESIDUE   2WE     36
CONECT      O2     2 C3   C1
CONECT      C3     3 O2   C4   N7
CONECT      C4     3 C3   S5   C20
CONECT      S5     2 C4   C6
CONECT      C6     3 S5   N7   C8
CONECT      N7     2 C3   C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   N11  H2
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N14
CONECT      C13    3 C8   C12  H3
CONECT      N14    3 C12  C15  H4
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18  C19  H5
CONECT      C18    4 C17  C19  H6   H7
CONECT      C19    4 C17  C18  H8   H9
CONECT      C20    3 C4   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  H10  H11
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 N14
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 N22
CONECT      H11    1 N22
CONECT      C1     4 O2   H12  H13  H14
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
END   
HET    2WE             36
HETNAM     2WE 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-
HETNAM   2 2WE 1,3-thiazole-5-carboxamide
FORMUL      2WE    C14 H14 N4 O3 S1

RESIDUE   2WF     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   N9   H5
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   H6
CONECT      C11    3 C3   C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  N14  H8
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N17
CONECT      C16    3 C11  C15  H9
CONECT      N17    3 C15  C18  H10
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  C22  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C20  C21  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 N17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
END   
HET    2WF             37
HETNAM     2WF N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxa
HETNAM   2 2WF mide
FORMUL      2WF    C18 H15 N3 O1

RESIDUE   2WG     38
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   N8
CONECT      C4     3 C3   C5   C21
CONECT      C5     3 C4   N6   H4
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   C9
CONECT      N8     2 C3   C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  N12  H6
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N15
CONECT      C14    3 C9   C13  H7
CONECT      N15    3 C13  C16  H8
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  C20  H9
CONECT      C19    4 C18  C20  H10  H11
CONECT      C20    4 C18  C19  H12  H13
CONECT      C21    3 C4   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 N15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N23
CONECT      H15    1 N23
END   
HET    2WG             38
HETNAM     2WG 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methox
HETNAM   2 2WG ypyrimidine-5-carboxamide
FORMUL      2WG    C15 H15 N5 O3

RESIDUE   2WH     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   N4   H6   H7
CONECT      N4     3 C3   C5   C8
CONECT      C5     3 N4   C6   H8
CONECT      C6     3 C5   N7   C9
CONECT      N7     2 C6   C8
CONECT      C8     3 N4   N7   H9
CONECT      C9     4 C6   C10  H10  H11
CONECT      C10    4 C9   N11  H12  H13
CONECT      N11    3 C10  C12  H14
CONECT      C12    3 N11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H15
CONECT      C15    3 N14  N16  S23
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C17  C21  S23
CONECT      S23    2 C15  C22
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  O30
CONECT      C27    3 C26  N28  H20
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H21
CONECT      O30    2 C26  C31
CONECT      C31    4 O30  H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N11
CONECT      H15    1 N14
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
END   
HET    2WH             55
HETNAM     2WH 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[
HETNAM   2 2WH 2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
FORMUL      2WH    C22 H24 N6 O2 S1

RESIDUE   2WI     44
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C7   N12  N5
CONECT      C7     3 C6   C8   C2
CONECT      C8     4 C7   C10  C11  C9
CONECT      C10    4 C8   C9   H2   H3
CONECT      N12    2 C6   C11
CONECT      C13    3 C14  C18  C3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C20  C16  C18
CONECT      C20    3 C17  N22  O21
CONECT      C24    4 N22  H5   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C11    3 C8   N12  H11
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  N25
CONECT      C18    3 C13  C17  F19
CONECT      C2     3 C7   C1   C3
CONECT      C23    4 N22  H13  H14  H15
CONECT      C3     3 C4   C13  C2
CONECT      C9     4 C8   C10  H16  H17
CONECT      F19    1 C18
CONECT      N22    3 C20  C24  C23
CONECT      N25    3 C16  H18  H19
CONECT      N5     2 C4   C6
CONECT      O21    1 C20
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 N25
CONECT      H19    1 N25
END   
HET    2WI             44
HETNAM     2WI 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopr
HETNAM   2 2WI opane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
FORMUL      2WI    C19 H19 F1 N4 O1

RESIDUE   2WJ     30
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   N6   S13
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  S13
CONECT      S13    2 C5   C12
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  N18  H10
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
END   
HET    2WJ             30
HETNAM     2WJ N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
FORMUL      2WJ    C14 H11 N3 O1 S1

RESIDUE   2WK     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   N6   S13
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  S13
CONECT      S13    2 C5   C12
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  N18  O20
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H9
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H10  H11  H12
CONECT      O22    2 C16  C23
CONECT      C23    4 O22  H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
END   
HET    2WK             38
HETNAM     2WK N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]
HETNAM   2 2WK acetamide
FORMUL      2WK    C16 H15 N3 O3 S1

RESIDUE   2WL     48
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C2   C6   N1
CONECT      N1     3 C1   C10  C7
CONECT      C10    4 N1   C9   H5   H6
CONECT      C9     4 C10  N4   H7   H8
CONECT      C7     4 N1   C8   H9   H10
CONECT      C8     4 C7   N4   H11  H12
CONECT      N4     3 C9   C8   C21
CONECT      C21    3 N4   O1   C11
CONECT      O1     1 C21
CONECT      C11    3 C21  C20  N2
CONECT      C20    3 C11  N3   H13
CONECT      N2     2 C11  C12
CONECT      C12    3 N2   N3   H14
CONECT      N3     3 C20  C12  C13
CONECT      C13    4 N3   C14  H15  H16
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H17
CONECT      C19    3 C14  C18  H18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C20
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C16
END   
HET    2WL             48
HETNAM     2WL (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin
HETNAM   2 2WL -1-yl]methanone
FORMUL      2WL    C21 H21 Cl1 N4 O1

RESIDUE   2WM    122
CONECT      CBF    4 CBE  H1   H2   H3
CONECT      CBE    4 CBF  CBD  H4   H5
CONECT      CBD    4 CBE  CBC  H6   H7
CONECT      CBC    4 CBD  CBB  H8   H9
CONECT      CBB    4 CBC  CBA  H10  H11
CONECT      CBA    4 CBB  CAZ  H12  H13
CONECT      CAZ    4 CBA  CAY  H14  H15
CONECT      CAY    4 CAZ  CAX  H16  H17
CONECT      CAX    4 CAY  CAW  H18  H19
CONECT      CAW    4 CAX  CAV  H20  H21
CONECT      CAV    4 CAW  CAU  H22  H23
CONECT      CAU    4 CAV  CAT  H24  H25
CONECT      CAT    4 CAU  CAS  H26  H27
CONECT      CAS    4 CAT  CAR  H28  H29
CONECT      CAR    4 CAS  CAQ  H30  H31
CONECT      CAQ    4 CAR  CAP  H32  H33
CONECT      CAP    4 CAQ  CAO  H34  H35
CONECT      CAO    4 CAP  OAD  OAN  H36
CONECT      OAD    2 CAO  H37
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  CAL  CBI  H38
CONECT      CAL    4 CAM  OAK  H39  H40
CONECT      OAK    2 CAL  H41
CONECT      CBI    4 CAM  OBJ  H42  H43
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  OCC  CBL  H44
CONECT      OCC    2 CBK  H45
CONECT      CBL    4 CBK  CBM  H46  H47
CONECT      CBM    4 CBL  CBN  H48  H49
CONECT      CBN    4 CBM  CBO  H50  H51
CONECT      CBO    4 CBN  CBP  H52  H53
CONECT      CBP    4 CBO  CBQ  H54  H55
CONECT      CBQ    4 CBP  CBR  H56  H57
CONECT      CBR    3 CBQ  CBS  H58
CONECT      CBS    3 CBR  CBT  H59
CONECT      CBT    4 CBS  CBU  H60  H61
CONECT      CBU    4 CBT  CBV  H62  H63
CONECT      CBV    4 CBU  CBW  H64  H65
CONECT      CBW    4 CBV  CBX  H66  H67
CONECT      CBX    4 CBW  CBY  H68  H69
CONECT      CBY    4 CBX  CBZ  H70  H71
CONECT      CBZ    4 CBY  CCA  H72  H73
CONECT      CCA    4 CBZ  CCB  H74  H75
CONECT      CCB    4 CCA  H76  H77  H78
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBF
CONECT      H4     1 CBE
CONECT      H5     1 CBE
CONECT      H6     1 CBD
CONECT      H7     1 CBD
CONECT      H8     1 CBC
CONECT      H9     1 CBC
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CAY
CONECT      H17    1 CAY
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 CAW
CONECT      H21    1 CAW
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H24    1 CAU
CONECT      H25    1 CAU
CONECT      H26    1 CAT
CONECT      H27    1 CAT
CONECT      H28    1 CAS
CONECT      H29    1 CAS
CONECT      H30    1 CAR
CONECT      H31    1 CAR
CONECT      H32    1 CAQ
CONECT      H33    1 CAQ
CONECT      H34    1 CAP
CONECT      H35    1 CAP
CONECT      H36    1 CAO
CONECT      H37    1 OAD
CONECT      H38    1 CAM
CONECT      H39    1 CAL
CONECT      H40    1 CAL
CONECT      H41    1 OAK
CONECT      H42    1 CBI
CONECT      H43    1 CBI
CONECT      H44    1 CBK
CONECT      H45    1 OCC
CONECT      H46    1 CBL
CONECT      H47    1 CBL
CONECT      H48    1 CBM
CONECT      H49    1 CBM
CONECT      H50    1 CBN
CONECT      H51    1 CBN
CONECT      H52    1 CBO
CONECT      H53    1 CBO
CONECT      H54    1 CBP
CONECT      H55    1 CBP
CONECT      H56    1 CBQ
CONECT      H57    1 CBQ
CONECT      H58    1 CBR
CONECT      H59    1 CBS
CONECT      H60    1 CBT
CONECT      H61    1 CBT
CONECT      H62    1 CBU
CONECT      H63    1 CBU
CONECT      H64    1 CBV
CONECT      H65    1 CBV
CONECT      H66    1 CBW
CONECT      H67    1 CBW
CONECT      H68    1 CBX
CONECT      H69    1 CBX
CONECT      H70    1 CBY
CONECT      H71    1 CBY
CONECT      H72    1 CBZ
CONECT      H73    1 CBZ
CONECT      H74    1 CCA
CONECT      H75    1 CCA
CONECT      H76    1 CCB
CONECT      H77    1 CCB
CONECT      H78    1 CCB
END   
HET    2WM            122
HETNAM     2WM (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]
HETNAM   2 2WM oxy}propyl]oxy}octadec-8-en-1-ol
FORMUL      2WM    C39 H78 O5

RESIDUE   2WN     32
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   CL8
CONECT      CL8    1 C7
CONECT      CL9    1 C3
CONECT      C10    3 C5   O11  N14
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  N13  C15
CONECT      N13    2 C12  N14
CONECT      N14    2 C10  N13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C15  C19  H7
CONECT      O21    2 C18  S22
CONECT      S22    4 O21  O23  O25  F26
CONECT      O23    1 S22
CONECT      O25    1 S22
CONECT      F26    1 S22
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C20
END   
HET    2WN             32
HETNAM     2WN 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-y
HETNAM   2 2WN l]phenyl sulfurofluoridate
FORMUL      2WN    C14 H7 Cl2 F1 N2 O5 S1

RESIDUE   2WP     34
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   SD   H51  H52
CONECT      N      3 CA   H10  H11
CONECT      CA     4 N    CB   C    H13
CONECT      CB     4 CA   CG   H14  H15
CONECT      CG     4 CB   SD   H16  H17
CONECT      SD     2 C5   CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H18
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 CA
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CG
CONECT      H17    1 CG
CONECT      H18    1 OXT
END   
HET    2WP             34
HETSYN     2WP (2S)-2-amino-4-({[(2S,3S,4R,5S)-3,4,5-trihydroxytetrahy
HETSYN   2 2WP drofuran-2-yl]methyl}sulfanyl)butanoic acid
HETNAM     2WP S-ribosylhomocysteine
FORMUL      2WP    C9 H17 N1 O6 S1

RESIDUE   2WQ     28
CONECT      O1     2 C2   C9
CONECT      C2     4 O1   C3   H1   H2
CONECT      C3     3 C2   O4   O6
CONECT      O4     2 C3   H3
CONECT      O6     1 C3
CONECT      C9     3 O1   C10  C27
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C15  H4
CONECT      C15    4 N13  C17  H5   H6
CONECT      C17    2 C15  C18
CONECT      C18    2 C17  H7
CONECT      C21    3 C10  C23  H8
CONECT      C23    3 C21  C25  H9
CONECT      C25    3 C23  F26  C27
CONECT      F26    1 C25
CONECT      C27    3 C9   C25  H10
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 O4
CONECT      H4     1 N13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C27
END   
HET    2WQ             28
HETNAM     2WQ [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic aci
HETNAM   2 2WQ d
FORMUL      2WQ    C12 H10 F1 N1 O4

RESIDUE   2WR     23
CONECT      C1     3 C2   C14  O16
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N4   O7
CONECT      N4     3 C3   H1   H2
CONECT      O7     1 C3
CONECT      C8     3 C2   C10  H3
CONECT      C10    3 C8   C12  H4
CONECT      C12    3 C10  F13  C14
CONECT      F13    1 C12
CONECT      C14    3 C1   C12  H5
CONECT      O16    2 C1   C17
CONECT      C17    4 O16  C18  H6   H7
CONECT      C18    3 C17  O19  O21
CONECT      O19    2 C18  H8
CONECT      O21    1 C18
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 O19
END   
HET    2WR             23
HETNAM     2WR (2-carbamoyl-5-fluorophenoxy)acetic acid
FORMUL      2WR    C9 H8 F1 N1 O4

RESIDUE   2WS     54
CONECT      O25    2 C20  H23
CONECT      C20    4 O25  C21  O19  H18
CONECT      C21    4 C20  C22  O24  H19
CONECT      C22    4 C21  C17  O23  H20
CONECT      C17    4 C22  C18  O16  H15
CONECT      C18    4 C17  O19  H16  H17
CONECT      O24    2 C21  H22
CONECT      O23    2 C22  H21
CONECT      O16    2 C17  C11
CONECT      O19    2 C20  C18
CONECT      C11    4 O16  C12  O10  H10
CONECT      C12    4 C11  C13  O15  H11
CONECT      C13    4 C12  C08  O14  H12
CONECT      C08    4 C13  C09  O07  H7
CONECT      C09    4 C08  O10  H8   H9
CONECT      O15    2 C12  H14
CONECT      O14    2 C13  H13
CONECT      O07    2 C08  C05
CONECT      O10    2 C11  C09
CONECT      C05    4 O07  C04  O06  H6
CONECT      C04    4 C05  C03  O26  H5
CONECT      C03    4 C04  C02  O27  H4
CONECT      C02    4 C03  C01  O28  H3
CONECT      C01    4 C02  O06  H1   H2
CONECT      O26    2 C04  H24
CONECT      O27    2 C03  H25
CONECT      O28    2 C02  H26
CONECT      O06    2 C05  C01
CONECT      H23    1 O25
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H22    1 O24
CONECT      H21    1 O23
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H14    1 O15
CONECT      H13    1 O14
CONECT      H6     1 C05
CONECT      H5     1 C04
CONECT      H4     1 C03
CONECT      H3     1 C02
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H24    1 O26
CONECT      H25    1 O27
CONECT      H26    1 O28
END   
HET    2WS             54
HETNAM     2WS beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)
HETNAM   2 2WS -beta-D-xylopyranose
FORMUL      2WS    C15 H26 O13

RESIDUE   2WT     63
CONECT      O2     1 C7
CONECT      C11    3 C12  C16  C9
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  N2
CONECT      C27    3 C26  C22  H2
CONECT      C14    3 C13  C15  H3
CONECT      C17    3 C18  N2   O4
CONECT      C16    3 C11  C15  H4
CONECT      C18    4 C17  C19  H5   H6
CONECT      C20    3 C19  N3   O5
CONECT      C21    4 C22  N3   H7   H8
CONECT      C26    3 C27  C25  O6
CONECT      C25    3 C26  C24  O7
CONECT      C24    3 C25  C23  H9
CONECT      C23    3 C24  C22  H10
CONECT      C22    3 C27  C21  C23
CONECT      C19    4 C18  C20  H11  H12
CONECT      C15    3 C14  C16  H13
CONECT      C28    4 O6   O7   H14  H25
CONECT      N2     3 C13  C17  H15
CONECT      C7     3 O2   C3   O3
CONECT      C8     3 C9   C5   I
CONECT      C9     3 C11  C8   N1
CONECT      C10    4 N1   H16  H17  H18
CONECT      O4     1 C17
CONECT      C6     3 N1   C5   C1
CONECT      O1     2 C2   H19
CONECT      N1     3 C9   C10  C6
CONECT      C5     3 C8   C6   C4
CONECT      C1     3 C6   C2   H20
CONECT      C2     3 O1   C1   C3
CONECT      C3     3 C7   C2   C4
CONECT      C4     3 C5   C3   H21
CONECT      N3     3 C20  C21  H22
CONECT      O3     2 C7   H23
CONECT      O5     1 C20
CONECT      O6     2 C26  C28
CONECT      O7     2 C25  C28
CONECT      I      1 C8
CONECT      H1     1 C12
CONECT      H2     1 C27
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C15
CONECT      H14    1 C28
CONECT      H15    1 N2
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 O1
CONECT      H20    1 C1
CONECT      H21    1 C4
CONECT      H22    1 N3
CONECT      H23    1 O3
CONECT      H25    1 C28
END   
HET    2WT             63
HETNAM     2WT 2-[3-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutan
HETNAM   2 2WT oyl}amino)phenyl]-6-hydroxy-3-iodo-1-methyl-1H-indole-5
HETNAM   3 2WT -carboxylic acid
FORMUL      2WT    C28 H24 I1 N3 O7

RESIDUE   2WU     27
CONECT      N1     3 C4   C3   H1
CONECT      N3     2 C4   C6
CONECT      C4     3 N1   N3   N2
CONECT      C5     4 N2   H3   H4   H5
CONECT      C6     3 N3   C7   C3
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C1   C9
CONECT      C10    3 N4   N5   N6
CONECT      C1     3 C8   C2   N6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 N1   C6   C2
CONECT      N2     3 C4   C5   H8
CONECT      C9     3 C8   O1   N4
CONECT      O1     1 C9
CONECT      N4     3 C10  C9   H9
CONECT      N5     3 C10  H10  H11
CONECT      N6     2 C10  C1
CONECT      H1     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C2
CONECT      H8     1 N2
CONECT      H9     1 N4
CONECT      H10    1 N5
CONECT      H11    1 N5
END   
HET    2WU             27
HETNAM     2WU 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]qu
HETNAM   2 2WU inazolin-8-one
FORMUL      2WU    C10 H10 N6 O1

RESIDUE   2WV     87
CONECT      C7     4 C8   C1   C24  H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C9     4 C8   C10  H4   H5
CONECT      O1     2 C6   H6
CONECT      C1     4 C7   C2   C    H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      C6     4 O1   C5   H10  H11
CONECT      C4     4 C5   C3   O    H12
CONECT      C3     4 C4   C2   H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C      4 C1   H17  H18  H19
CONECT      O      2 C4   H20
CONECT      C10    4 C9   C11  C24  H21
CONECT      C11    4 C10  C12  C21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  C19  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C15  C17  C26  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C14  C18  C20  C21
CONECT      C20    4 C19  H35  H36  H37
CONECT      C21    4 C11  C19  C22  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  C24  H41  H42
CONECT      C24    4 C7   C10  C23  C25
CONECT      C25    4 C24  H43  H44  H45
CONECT      C26    4 C16  C27  H46  H47
CONECT      C27    4 C26  C28  C29  O2
CONECT      C28    4 C27  H48  H49  H50
CONECT      C29    4 C27  H51  H52  H53
CONECT      O2     2 C27  H54
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 O1
CONECT      H7     1 C1
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 O
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C25
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C28
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C29
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H54    1 O2
END   
HET    2WV             87
HETSYN     2WV CAR-S
HETNAM     2WV (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl
HETNAM   2 2WV -3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,1
HETNAM   3 2WV 4,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
HETNAM   4 2WV 7-yl]heptane-1,3-diol
FORMUL      2WV    C30 H54 O3

RESIDUE   2WW     24
CONECT      C4     4 C2   H1   H2   H3
CONECT      C5     4 C2   H4   H5   H6
CONECT      C3     4 P11  N12  C1   H7
CONECT      O11    2 P11  H8
CONECT      P11    4 C3   O11  O12  O13
CONECT      O12    2 P11  H9
CONECT      O13    1 P11
CONECT      N12    3 C3   H10  H11
CONECT      C1     4 C3   C2   H13  H14
CONECT      C2     4 C4   C5   C1   H15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C3
xxCONECT      H8     1 O11
xxCONECT      H9     1 O12
CONECT      H10    1 N12
CONECT      H11    1 N12
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
END   
HET    2WW             24
HETNAM     2WW [(1S)-1-amino-3-methylbutyl]phosphonic acid
FORMUL      2WW    C5 H14 N1 O3 P1

RESIDUE   2WX     52
CONECT      C18    3 C20  C3   H1
CONECT      C20    3 C18  C21  C19
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C23    3 C22  C24  H4
CONECT      C24    3 C23  C19  H5
CONECT      C19    3 C20  C24  S2
CONECT      S2     2 C19  C3
CONECT      C3     3 C18  S2   C1
CONECT      C1     4 C3   C2   N1   H6
CONECT      C2     3 C1   C4   C8
CONECT      C4     3 C2   C5   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C2   C7   CL1
CONECT      CL1    1 C8
CONECT      N1     3 C1   S1   H11
CONECT      S1     4 N1   O1   O2   C9
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C9     3 S1   C10  C12
CONECT      C10    3 C9   C13  H12
CONECT      C13    3 C10  O4   C14
CONECT      O4     2 C13  C16
CONECT      C16    4 O4   C17  H13  H14
CONECT      C17    4 C16  C15  H15  H16
CONECT      C15    4 C17  O3   H17  H18
CONECT      O3     2 C15  C14
CONECT      C14    3 C13  O3   C11
CONECT      C11    3 C14  C12  H19
CONECT      C12    3 C9   C11  H20
CONECT      H1     1 C18
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 N1
CONECT      H12    1 C10
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C11
CONECT      H20    1 C12
END   
HET    2WX             52
HETNAM     2WX N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-
HETNAM   2 2WX dihydro-2H-1,5-benzodioxepine-7-sulfonamide
FORMUL      2WX    C24 H20 Cl1 N1 O4 S2

RESIDUE   2WY     52
CONECT      C7     3 C1   C8   H1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   O1
CONECT      O1     2 C2   C8
CONECT      C8     3 C7   O1   C9
CONECT      C9     4 C8   C10  N1   H6
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C10  C14  H11
CONECT      N1     3 C9   S1   H12
CONECT      S1     4 N1   O4   O5   C16
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C16    3 S1   C17  C20
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  O2   C19
CONECT      O2     2 C18  C23
CONECT      C23    4 O2   C22  H14  H15
CONECT      C22    4 C23  C24  H16  H17
CONECT      C24    4 C22  O3   H18  H19
CONECT      O3     2 C24  C19
CONECT      C19    3 C18  O3   C21
CONECT      C21    3 C19  C20  H20
CONECT      C20    3 C16  C21  H21
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 N1
CONECT      H13    1 C17
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C21
CONECT      H21    1 C20
END   
HET    2WY             52
HETNAM     2WY N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-
HETNAM   2 2WY 1,5-benzodioxepine-7-sulfonamide
FORMUL      2WY    C24 H21 N1 O5 S1

RESIDUE   2WZ     60
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C5   C2
CONECT      C5     3 C4   N2   H1
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N4   C7
CONECT      N4     3 C6   H2   H3
CONECT      C7     3 C6   F1   C2
CONECT      F1     1 C7
CONECT      C2     3 C4   C7   C1
CONECT      C1     4 C2   N1   C3   H4
CONECT      N1     3 C1   S2   H5
CONECT      S2     4 N1   O2   O3   C23
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      C23    4 S2   C24  C25  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C25    4 C23  C24  H9   H10
CONECT      C3     3 C1   C10  S1
CONECT      C10    3 C3   C9   H11
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C11
CONECT      C9     3 C10  C8   C14
CONECT      C14    3 C9   C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C11    3 C8   C12  C15
CONECT      C15    3 C11  C19  N3
CONECT      C19    3 C15  C18  H15
CONECT      N3     2 C15  C16
CONECT      C16    3 N3   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  C20
CONECT      C20    4 C18  C21  C22  O1
CONECT      C21    4 C20  H18  H19  H20
CONECT      C22    4 C20  H21  H22  H23
CONECT      O1     2 C20  H24
CONECT      H1     1 C5
CONECT      H2     1 N4
CONECT      H3     1 N4
CONECT      H4     1 C1
CONECT      H5     1 N1
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C10
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 O1
END   
HET    2WZ             60
HETNAM     2WZ N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-
HETNAM   2 2WZ hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}m
HETNAM   3 2WZ ethyl]cyclopropanesulfonamide
FORMUL      2WZ    C25 H24 Cl1 F1 N4 O3 S2

RESIDUE   2X0     28
CONECT      C6     4 C8   C1   H1   H2
CONECT      C8     3 C6   C17  C21
CONECT      C3     4 P11  N10  C1   H3
CONECT      O11    1 P11
CONECT      P11    4 C3   O11  O12  O13
CONECT      O12    2 P11  H4
CONECT      O13    2 P11  H5
CONECT      N10    3 C3   H6   H7
CONECT      C1     4 C6   C3   H9   H10
CONECT      C17    3 C8   C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C8   C20  H15
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C3
xxCONECT      H4     1 O12
xxCONECT      H5     1 O13
CONECT      H6     1 N10
CONECT      H7     1 N10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
END   
HET    2X0             28
HETNAM     2X0 [(1R)-1-amino-3-phenylpropyl]phosphonic acid
FORMUL      2X0    C9 H14 N1 O3 P1

RESIDUE   2X1     38
CONECT      C1     3 N3   N4   O7
CONECT      C2     3 C5   N6   N11
CONECT      N3     3 C1   C8   H1
CONECT      N4     3 C1   C12  H2
CONECT      C5     3 C2   C9   C10
CONECT      N6     3 C2   H3   H4
CONECT      O7     1 C1
CONECT      C8     3 N3   C13  C19
CONECT      C9     3 C5   C14  H5
CONECT      C10    3 C5   C15  H6
CONECT      N11    2 C2   H7
CONECT      C12    3 N4   C14  C15
CONECT      C13    3 C8   C16  H8
CONECT      C14    3 C9   C12  H9
CONECT      C15    3 C10  C12  H10
CONECT      C16    3 C13  C20  C21
CONECT      N17    3 C20  H11  H12
CONECT      C18    3 C19  C21  H14
CONECT      C19    3 C8   C18  H15
CONECT      C20    4 C16  N17  H16  H17
CONECT      C21    3 C16  C18  H18
CONECT      H1     1 N3
CONECT      H2     1 N4
CONECT      H3     1 N6
CONECT      H4     1 N6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 N11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 N17
CONECT      H12    1 N17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
END   
HET    2X1             38
HETNAM     2X1 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarbo
HETNAM   2 2X1 ximidamide
FORMUL      2X1    C15 H17 N5 O1

RESIDUE   2X3     48
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      C8     4 N9   N7   CAL  H2
CONECT      O6     1 C6
CONECT      OBD    2 PBC  H3
CONECT      PBC    4 OBD  OBE  OBF  OAZ
CONECT      OBE    1 PBC
CONECT      OBF    2 PBC  H4
CONECT      OAZ    2 PBC  PAY
CONECT      PAY    4 OAZ  OBA  OBB  OAV
CONECT      OBA    1 PAY
CONECT      OBB    2 PAY  H5
CONECT      OAV    2 PAY  PAU
CONECT      PAU    4 OAV  OAW  OAX  OAT
CONECT      OAW    1 PAU
CONECT      OAX    2 PAU  H6
CONECT      OAT    2 PAU  CAR
CONECT      CAR    4 OAT  CAP  H7   H8
CONECT      CAP    4 CAR  OAO  CAL  H9
CONECT      OAO    2 CAP  CAN
CONECT      CAN    4 OAO  N9   CAM  H10
CONECT      N9     3 C4   C8   CAN
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   H11  H12
CONECT      N1     3 C2   C6   H18
CONECT      N7     3 C5   C8   H13
CONECT      CAL    4 C8   CAP  OAS  CAM
CONECT      OAS    2 CAL  H15
CONECT      CAM    4 CAN  CAL  OAQ  H16
CONECT      OAQ    2 CAM  H17
CONECT      H2     1 C8
xxCONECT      H3     1 OBD
xxCONECT      H4     1 OBF
xxCONECT      H5     1 OBB
xxCONECT      H6     1 OAX
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAP
CONECT      H10    1 CAN
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N7
CONECT      H15    1 OAS
CONECT      H16    1 CAM
CONECT      H17    1 OAQ
CONECT      H18    1 N1
END   
HET    2X3             48
HETNAM     2X3 (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate
FORMUL      2X3    C10 H16 N5 O14 P3

RESIDUE   2X4     44
CONECT      C1     4 O2   C6   H1   H2
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H4
CONECT      C4     4 C3   C5   O7   H5
CONECT      C5     4 C4   C6   C10  H6
CONECT      C6     4 C1   C5   H7   H8
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C5   C9   N15  C18
CONECT      C11    3 C8   C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  H11
CONECT      N15    2 C10  C16
CONECT      C16    3 N15  O17  N25
CONECT      O17    2 C16  C18
CONECT      C18    4 C10  O17  H12  H13
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  N23  H15
CONECT      N23    2 C22  C24
CONECT      C24    3 C19  N23  H16
CONECT      N25    3 C16  H17  H18
CONECT      CL1    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 N25
CONECT      H18    1 N25
END   
HET    2X4             44
HETNAM     2X4 (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a
HETNAM   2 2X4 '-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]ch
HETNAM   3 2X4 romen]-2-amine
FORMUL      2X4    C19 H18 Cl1 N3 O3

RESIDUE   2X5     44
CONECT      C1     4 O2   C6   H1   H2
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H4
CONECT      C4     4 C3   C5   O7   H5
CONECT      C5     4 C4   C6   C10  H6
CONECT      C6     4 C1   C5   H7   H8
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C5   C9   N15  C18
CONECT      C11    3 C8   C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  H11
CONECT      N15    2 C10  C16
CONECT      C16    3 N15  O17  N25
CONECT      O17    2 C16  C18
CONECT      C18    4 C10  O17  H12  H13
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  N23  H15
CONECT      N23    2 C22  C24
CONECT      C24    3 C19  N23  H16
CONECT      N25    3 C16  H17  H18
CONECT      CL1    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 N25
CONECT      H18    1 N25
END   
HET    2X5             44
HETNAM     2X5 (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a
HETNAM   2 2X5 '-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]ch
HETNAM   3 2X5 romen]-2-amine
FORMUL      2X5    C19 H18 Cl1 N3 O3

RESIDUE   2X6     52
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C11    3 N2   N3   H7
CONECT      C12    3 C9   N6   N4
CONECT      C13    3 C14  C18  N4
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C13  C17  N5
CONECT      C19    3 C20  N5   H11
CONECT      C20    3 C17  C19  H12
CONECT      O      1 C10
CONECT      C10    3 O    N2   C9
CONECT      N2     3 C11  C10  H13
CONECT      N3     2 C11  C8
CONECT      C8     3 N3   C7   C9
CONECT      C7     3 C8   C6   H14
CONECT      C9     3 C12  C10  C8
CONECT      N6     2 C12  C6
CONECT      C6     3 C7   N6   N1
CONECT      N1     3 C6   C5   H15
CONECT      C5     4 N1   C4   C    H16
CONECT      C4     4 C3   C5   H17  H18
CONECT      C      4 C1   C5   N    H19
CONECT      N      3 C    H20  H21
CONECT      N4     3 C12  C13  H23
CONECT      N5     3 C18  C19  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 N2
CONECT      H14    1 C7
CONECT      H15    1 N1
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C
CONECT      H20    1 N
CONECT      H21    1 N
CONECT      H23    1 N4
CONECT      H24    1 N5
END   
HET    2X6             52
HETNAM     2X6 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylam
HETNAM   2 2X6 ino)pyrido[4,3-d]pyrimidin-4(3H)-one
FORMUL      2X6    C21 H23 N7 O1

RESIDUE   2X7     14
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   N    C3
CONECT      N      2 C2   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   O2   H5
CONECT      O2     2 C1   C6
CONECT      H1     1 N
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
END   
HET    2X7             14
HETSYN     2X7 (4Z,6Z)-3-iminooxepin-2(3H)-one
HETNAM     2X7 (3E)-3-iminooxepin-2(3H)-one
FORMUL      2X7    C6 H5 N1 O2

RESIDUE   2X9     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C5   N8
CONECT      C3     3 C6   C7   C12
CONECT      F4     1 C33
CONECT      C5     3 C2   C6   C9
CONECT      C6     3 C3   C5   H4
CONECT      C7     3 C3   N8   C11
CONECT      N8     2 C2   C7
CONECT      C9     4 C5   C20  H5   H6
CONECT      C11    4 C7   H7   H8   H9
CONECT      C12    4 C3   C28  H10  H11
CONECT      F13    1 C36
CONECT      C20    3 C9   O23  O24
CONECT      O23    2 C20  H12
CONECT      O24    1 C20
CONECT      C28    3 C12  N29  S30
CONECT      N29    2 C28  C35
CONECT      S30    2 C28  C32
CONECT      C32    3 S30  C34  C35
CONECT      C33    3 F4   C36  C37
CONECT      C34    3 C32  C37  F38
CONECT      C35    3 N29  C32  C36
CONECT      C36    3 F13  C33  C35
CONECT      C37    3 C33  C34  H13
CONECT      F38    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 O23
CONECT      H13    1 C37
END   
HET    2X9             38
HETNAM     2X9 {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl
HETNAM   2 2X9 )methyl]pyridin-3-yl}acetic acid
FORMUL      2X9    C17 H13 F3 N2 O2 S1

RESIDUE   2XA     47
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG  HB1C HB2C
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      SG     2 CB   CAZ
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAG    3 CAM  CAD  HAG
CONECT      CAD    3 CAG  CAH  CL
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAN    3 CAH  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAZ
CONECT      CAF    3 CAL  CAK  HAF
CONECT      CAL    3 CAF  CAR  HAL
CONECT      CAR    3 CAL  CAX  HAR
CONECT      CAX    3 CAR  CAQ  HAX
CONECT      CAQ    3 CAX  CAK  HAQ
CONECT      CAK    3 CAF  CAQ  CAZ
CONECT      CAE    3 CAJ  CAI  HAE
CONECT      CAJ    3 CAE  CAP  HAJ
CONECT      CAP    3 CAJ  CAW  HAP
CONECT      CAW    3 CAP  CAO  HAW
CONECT      CAO    3 CAW  CAI  HAO
CONECT      CAI    3 CAE  CAO  CAZ
CONECT      CL     1 CAD
CONECT      CAZ    4 SG   CAV  CAK  CAI
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
END   
HET    2XA             47
HETNAM     2XA (2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFAN
HETNAM   2 2XA YL-PROPANOIC ACID
FORMUL      2XA    C22 H20 Cl1 N1 O2 S1

RESIDUE   2XB     49
CONECT      OE1    2 CT4  H1
CONECT      CT4    3 OE1  OE2  CT3
CONECT      OE2    1 CT4
CONECT      CT3    4 CT4  CT2  H2   H18
CONECT      CT2    4 CT3  CT1  H3   H19
CONECT      CT1    4 CT2  CT5  NT1  H4
CONECT      CT5    3 CT1  OT1  OXT
CONECT      OT1    1 CT5
CONECT      OXT    2 CT5  H5
CONECT      NT1    3 CT1  CAV  H6
CONECT      CAV    3 NT1  OAD  CAY
CONECT      OAD    1 CAV
CONECT      CAY    3 CAV  CAJ  CAK
CONECT      CAJ    3 CAY  CAH  H7
CONECT      CAH    3 CAJ  CAX  H8
CONECT      CAK    3 CAY  CAI  H9
CONECT      CAI    3 CAK  CAX  H10
CONECT      CAX    3 CAH  CAI  CAO
CONECT      CAO    4 CAX  CAZ  H11  H12
CONECT      CAZ    3 CAO  CBC  CAL
CONECT      CBC    3 CAZ  CBA  CBB
CONECT      CBA    3 CBC  OAE  NAS
CONECT      OAE    2 CBA  H20
CONECT      NAS    2 CBA  CAW
CONECT      CAW    3 NAS  NAA  NAP
CONECT      NAA    3 CAW  H14  H15
CONECT      NAP    2 CAW  CBB
CONECT      CBB    3 CBC  NAP  NAR
CONECT      NAR    3 CBB  CAL  H16
CONECT      CAL    3 CAZ  NAR  H17
CONECT      H1     1 OE1
CONECT      H2     1 CT3
CONECT      H3     1 CT2
CONECT      H4     1 CT1
CONECT      H5     1 OXT
CONECT      H6     1 NT1
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAK
CONECT      H10    1 CAI
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H14    1 NAA
CONECT      H15    1 NAA
CONECT      H16    1 NAR
CONECT      H17    1 CAL
CONECT      H18    1 CT3
CONECT      H19    1 CT2
CONECT      H20    1 OAE
END   
HET    2XB             49
HETNAM     2XB N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-y
HETNAM   2 2XB l)methyl]benzoyl}-L-glutamic acid
FORMUL      2XB    C19 H19 N5 O6

RESIDUE   2XC     44
CONECT      CAS    3 CAT  CAR  H1
CONECT      CAT    3 CAS  CAU  H2
CONECT      CAU    3 CAT  CAV  H3
CONECT      CAV    3 CAU  CAW  H4
CONECT      CAW    3 CAV  CAR  H5
CONECT      CAR    3 CAS  CAW  CAP
CONECT      CAP    4 CAR  CAQ  CAO  H6
CONECT      CAQ    4 CAP  NAL  H7   H8
CONECT      CAO    4 CAP  CAN  H9   H10
CONECT      CAN    4 CAO  CAM  H11  H12
CONECT      CAM    4 CAN  NAL  H13  H14
CONECT      NAL    3 CAQ  CAM  CAK
CONECT      CAK    3 NAL  CAI  H15
CONECT      CAI    3 CAK  CAH  H16
CONECT      CAH    3 CAI  OAJ  CAE
CONECT      OAJ    1 CAH
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H17
CONECT      CAC    3 CAD  CAB  H18
CONECT      CAB    3 CAC  CAA  H19
CONECT      CAA    3 CAB  CAF  H20
CONECT      CAF    3 CAE  CAA  OAG
CONECT      OAG    2 CAF  H21
CONECT      H1     1 CAS
CONECT      H2     1 CAT
CONECT      H3     1 CAU
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 CAP
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAK
CONECT      H16    1 CAI
CONECT      H17    1 CAD
CONECT      H18    1 CAC
CONECT      H19    1 CAB
CONECT      H20    1 CAA
CONECT      H21    1 OAG
END   
HET    2XC             44
HETNAM     2XC (2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl
HETNAM   2 2XC ]prop-2-en-1-one
FORMUL      2XC    C20 H21 N1 O2

RESIDUE   2XD     35
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  N    H2   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   C7   O1
CONECT      C11    3 C10  C12  C13
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   N    H5
CONECT      C9     4 C10  N    H6   H7
CONECT      C10    4 C11  C9   H8   H9
CONECT      C12    3 C11  N1   H10
CONECT      C13    3 C14  C11  N2
CONECT      N1     3 C12  N2   H11
CONECT      N2     2 C13  N1
CONECT      C3     3 C4   C2   H12
CONECT      O1     1 C6
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C2   C    H14
CONECT      C      3 C5   C1   O
CONECT      O      2 C    H15
CONECT      N      3 C14  C8   C9
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 O
END   
HET    2XD             35
HETNAM     2XD (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyraz
HETNAM   2 2XD olo[3,4-c]pyridin-6-yl)prop-2-en-1-one
FORMUL      2XD    C15 H15 N3 O2

RESIDUE   2XE     13
CONECT      SAH    2 CAM  H1
CONECT      CAI    3 BR   CAK  CAO
CONECT      BR     1 CAI
CONECT      CAK    3 CAI  CAL  H2
CONECT      CAL    3 CAK  CAM  H3
CONECT      CAM    3 SAH  CAL  CAN
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAI  CAN  H5
CONECT      H1     1 SAH
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAN
CONECT      H5     1 CAO
END   
HET    2XE             13
HETNAM     2XE 4-bromobenzenethiol
FORMUL      2XE    C6 H5 Br1 S1

RESIDUE   2XF     58
CONECT      C1     4 C2   C6   N10  H1
CONECT      C2     4 C1   N3   H2   H3
CONECT      N3     3 C2   C4   H4
CONECT      C4     4 N3   C5   H6   H7
CONECT      C5     4 C4   C6   C7   H8
CONECT      C6     4 C1   C5   H9   H10
CONECT      C7     3 C5   N8   O9
CONECT      N8     3 C7   C11  C12
CONECT      O9     1 C7
CONECT      N10    3 C1   C23  H11
CONECT      C11    4 N8   C13  C14  H12
CONECT      C12    4 N8   C15  H13  H14
CONECT      C13    4 C11  C14  H15  H16
CONECT      C14    4 C11  C13  H17  H18
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C18  C20  CL2
CONECT      C20    3 C15  C19  CL1
CONECT      CL1    1 C20
CONECT      CL2    1 C19
CONECT      C23    3 N10  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27  C28  C29
CONECT      C27    4 C26  H22  H23  H24
CONECT      C28    4 C26  H25  H26  H27
CONECT      C29    4 C26  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 N10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
END   
HET    2XF             58
HETNAM     2XF tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)c
HETNAM   2 2XF arbamoyl]piperidin-3-yl}carbamate
FORMUL      2XF    C21 H29 Cl2 N3 O3

RESIDUE   2XG     13
CONECT      SAG    2 CAM  H1
CONECT      CAH    3 FAI  CAJ  CAO
CONECT      FAI    1 CAH
CONECT      CAJ    3 CAH  FAK  CAL
CONECT      FAK    1 CAJ
CONECT      CAL    3 CAJ  CAM  H2
CONECT      CAM    3 SAG  CAL  CAN
CONECT      CAN    3 CAM  CAO  H3
CONECT      CAO    3 CAH  CAN  H4
CONECT      H1     1 SAG
CONECT      H2     1 CAL
CONECT      H3     1 CAN
CONECT      H4     1 CAO
END   
HET    2XG             13
HETNAM     2XG 3,4-difluorobenzenethiol
FORMUL      2XG    C6 H4 F2 S1

RESIDUE   2XH     19
CONECT      C14    3 C5   C13  H1
CONECT      C5     3 C14  C6   H2
CONECT      C6     3 C5   C11  H3
CONECT      C11    3 C6   C7   C12
CONECT      C7     3 C11  C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C12  SAH
CONECT      C12    3 C11  C10  C13
CONECT      C13    3 C14  C12  H7
CONECT      SAH    2 C10  H8
CONECT      H1     1 C14
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 SAH
END   
HET    2XH             19
HETNAM     2XH naphthalene-1-thiol
FORMUL      2XH    C10 H8 S1

RESIDUE   2XI     63
CONECT      C10    3 C09  C11  H1
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C08  H2
CONECT      C15    3 C24  C16  N14
CONECT      C17    3 C16  C18  H3
CONECT      C20    4 C19  H4   H5   H6
CONECT      C21    4 C19  H7   H8   H9
CONECT      C22    4 C19  H10  H11  H12
CONECT      C24    3 C15  C23  H13
CONECT      C26    4 C25  C27  O28  H14
CONECT      C01    4 C02  H15  H16  H17
CONECT      C02    4 C01  C03  C04  N05
CONECT      C03    4 C02  H18  H19  H20
CONECT      C04    4 C02  H21  H22  H23
CONECT      C06    3 C07  N05  O30
CONECT      C07    4 C06  C08  N14  H24
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H25
CONECT      C11    3 C10  N12  H26
CONECT      C16    3 C15  C17  H27
CONECT      C18    3 C17  C19  C23
CONECT      C19    4 C20  C21  C22  C18
CONECT      C23    3 C24  C18  H28
CONECT      C25    3 C26  N14  O29
CONECT      C27    4 C26  H29  H30  H31
CONECT      N05    3 C02  C06  H32
CONECT      N14    3 C15  C07  C25
CONECT      O28    2 C26  H33
CONECT      O29    1 C25
CONECT      O30    1 C06
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C03
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C04
CONECT      H24    1 C07
CONECT      H25    1 C09
CONECT      H26    1 C11
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 N05
CONECT      H33    1 O28
END   
HET    2XI             63
HETNAM     2XI (2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanyl
HETNAM   2 2XI idene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl
HETNAM   3 2XI )-2-oxidanyl-propanamide
FORMUL      2XI    C24 H33 N3 O3

RESIDUE   2XJ     61
CONECT      CAC    4 CBF  H1   H2   H3
CONECT      CBF    4 CAC  CAD  OAG  CAN
CONECT      CAD    4 CBF  H4   H5   H6
CONECT      OAG    2 CBF  H7
CONECT      CAN    4 CBF  OAT  H8   H9
CONECT      OAT    2 CAN  CBB
CONECT      CBB    3 OAT  CAK  CBA
CONECT      CAK    3 CBB  CAY  H10
CONECT      CBA    3 CBB  OAS  CAI
CONECT      OAS    2 CBA  CAB
CONECT      CAB    4 OAS  H11  H12  H13
CONECT      CAI    3 CBA  CAH  H14
CONECT      CAH    3 CAI  CAY  H15
CONECT      CAY    3 CAK  CAH  CBE
CONECT      CBE    3 CAY  NAR  SAV
CONECT      NAR    2 CBE  CBC
CONECT      SAV    2 CBE  CBD
CONECT      CBD    3 SAV  CAM  CBC
CONECT      CAM    4 CBD  CAL  H16  H17
CONECT      CAL    4 CAM  CAA  H18  H19
CONECT      CAA    4 CAL  H20  H21  H22
CONECT      CBC    3 NAR  CBD  CAO
CONECT      CAO    4 CBC  SAU  H23  H24
CONECT      SAU    2 CAO  C4
CONECT      C4     3 SAU  C5   N3
CONECT      C5     3 C4   C6   H25
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAF  N1
CONECT      NAF    3 C2   H26  H27
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAE
CONECT      NAE    3 C6   H28  H29
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 OAG
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAK
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAI
CONECT      H15    1 CAH
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 C5
CONECT      H26    1 NAF
CONECT      H27    1 NAF
CONECT      H28    1 NAE
CONECT      H29    1 NAE
END   
HET    2XJ             61
HETSYN     2XJ 1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5
HETSYN   2 2XJ -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro
HETSYN   3 2XJ pan-2-ol
HETNAM     2XJ 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-pro
HETNAM   2 2XJ pylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol
FORMUL      2XJ    C22 H29 N5 O3 S2

RESIDUE   2XK     38
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C08  C14  H2
CONECT      C17    3 C05  C18  N22
CONECT      C21    4 O20  H3   H4   H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C19
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C17  C04  C06
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    3 C06  C08  O16
CONECT      C08    3 C15  C07  C09
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C15  C11  H13
CONECT      O16    1 C07
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C03  C18  O20
CONECT      O20    2 C21  C19
CONECT      N22    3 C17  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C09
CONECT      H13    1 C14
CONECT      H14    1 C18
END   
HET    2XK             38
HETNAM     2XK 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
FORMUL      2XK    C17 H14 N2 O5

RESIDUE   2XL     48
CONECT      CAB    4 OAP  H1   H2   H3
CONECT      OAP    2 CAB  CAX
CONECT      CAX    3 OAP  CAU  CAG
CONECT      CAU    3 CAX  CAI  OAE
CONECT      CAI    3 CAU  CAV  H4
CONECT      OAE    2 CAU  H5
CONECT      CAG    3 CAX  CAF  H6
CONECT      CAF    3 CAG  CAV  H7
CONECT      CAV    3 CAI  CAF  CBA
CONECT      CBA    3 CAV  NAO  SAR
CONECT      NAO    2 CBA  CAY
CONECT      SAR    2 CBA  CAZ
CONECT      CAZ    3 SAR  CAK  CAY
CONECT      CAK    4 CAZ  CAJ  H8   H9
CONECT      CAJ    4 CAK  CAA  H10  H11
CONECT      CAA    4 CAJ  H12  H13  H14
CONECT      CAY    3 NAO  CAZ  CAL
CONECT      CAL    4 CAY  SAQ  H15  H16
CONECT      SAQ    2 CAL  C2
CONECT      C2     3 SAQ  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H17  H18
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 N3   C5   NAD
CONECT      NAD    3 C4   H20  H21
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAI
CONECT      H5     1 OAE
CONECT      H6     1 CAG
CONECT      H7     1 CAF
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 NAC
CONECT      H18    1 NAC
CONECT      H19    1 C5
CONECT      H20    1 NAD
CONECT      H21    1 NAD
END   
HET    2XL             48
HETSYN     2XL 5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-pr
HETSYN   2 2XL opyl-1,3-thiazol-2-yl)-2-methoxyphenol
HETNAM     2XL 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propyl
HETNAM   2 2XL thiazol-2-yl)-2-methoxyphenol
FORMUL      2XL    C18 H21 N5 O2 S2

RESIDUE   2XM     59
CONECT      OAE    2 CAL  H1
CONECT      CAL    4 OAE  CAN  H2   H3
CONECT      CAN    4 CAL  OAU  H4   H5
CONECT      OAU    2 CAN  CBC
CONECT      CBC    3 OAU  CAI  CBB
CONECT      CAI    3 CBC  CAZ  H6
CONECT      CBB    3 CBC  OAT  CAG
CONECT      OAT    2 CBB  CAM
CONECT      CAM    4 OAT  CAK  H7   H8
CONECT      CAK    4 CAM  OAD  H9   H10
CONECT      OAD    2 CAK  H11
CONECT      CAG    3 CBB  CAF  H12
CONECT      CAF    3 CAG  CAZ  H13
CONECT      CAZ    3 CAI  CAF  CBF
CONECT      CBF    3 CAZ  NAS  SAW
CONECT      NAS    2 CBF  CBD
CONECT      SAW    2 CBF  CBE
CONECT      CBE    3 SAW  CAO  CBD
CONECT      CAO    4 CBE  CAJ  H14  H15
CONECT      CAJ    4 CAO  CAA  H16  H17
CONECT      CAA    4 CAJ  H18  H19  H20
CONECT      CBD    3 NAS  CBE  CAP
CONECT      CAP    4 CBD  SAV  H21  H22
CONECT      SAV    2 CAP  C2
CONECT      C2     3 SAV  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAB  C5
CONECT      NAB    3 C6   H23  H24
CONECT      C5     3 C6   C4   H25
CONECT      C4     3 N3   C5   NAC
CONECT      NAC    3 C4   H26  H27
CONECT      H1     1 OAE
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 OAD
CONECT      H12    1 CAG
CONECT      H13    1 CAF
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 NAB
CONECT      H24    1 NAB
CONECT      H25    1 C5
CONECT      H26    1 NAC
CONECT      H27    1 NAC
END   
HET    2XM             59
HETSYN     2XM 2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methy
HETSYN   2 2XM l}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}
HETSYN   3 2XM diethanol
HETNAM     2XM 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5
HETNAM   2 2XM -propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1
HETNAM   3 2XM -ol)
FORMUL      2XM    C21 H27 N5 O4 S2

RESIDUE   2XN     59
CONECT      CAD    4 SBG  H1   H2   H3
CONECT      SBG    4 CAD  OAG  OAH  NAR
CONECT      OAG    1 SBG
CONECT      OAH    1 SBG
CONECT      NAR    3 SBG  CAM  H4
CONECT      CAM    4 NAR  CAN  H5   H6
CONECT      CAN    4 CAM  OAT  H7   H8
CONECT      OAT    2 CAN  CBC
CONECT      CBC    3 OAT  CAL  CBB
CONECT      CAL    3 CBC  CAY  H9
CONECT      CBB    3 CBC  OAS  CAJ
CONECT      OAS    2 CBB  CAA
CONECT      CAA    4 OAS  H10  H11  H12
CONECT      CAJ    3 CBB  CAI  H13
CONECT      CAI    3 CAJ  CAY  H14
CONECT      CAY    3 CAL  CAI  CBD
CONECT      CBD    3 CAY  NAQ  SAV
CONECT      NAQ    2 CBD  CBE
CONECT      SAV    2 CBD  CAZ
CONECT      CAZ    3 SAV  CAB  CBE
CONECT      CAB    4 CAZ  H15  H16  H17
CONECT      CBE    3 NAQ  CAZ  CBF
CONECT      CBF    4 CBE  CAC  SAU  H18
CONECT      CAC    4 CBF  H19  H20  H21
CONECT      SAU    2 CBF  C2
CONECT      C2     3 SAU  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H22  H23
CONECT      C5     3 C6   C4   H24
CONECT      C4     3 N3   C5   NAF
CONECT      NAF    3 C4   H25  H26
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 NAR
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAL
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAJ
CONECT      H14    1 CAI
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CBF
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAC
CONECT      H22    1 NAE
CONECT      H23    1 NAE
CONECT      H24    1 C5
CONECT      H25    1 NAF
CONECT      H26    1 NAF
END   
HET    2XN             59
HETNAM     2XN N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl
HETNAM   2 2XN ]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]eth
HETNAM   3 2XN yl}methanesulfonamide
FORMUL      2XN    C20 H26 N6 O4 S3

RESIDUE   2XO     19
CONECT      SAH    2 CAI  H1
CONECT      CAI    4 SAH  CAL  H2   H3
CONECT      CAJ    3 NAK  CAN  CAR
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 CAI  NAK  NAM
CONECT      NAM    3 CAL  CAN  H5
CONECT      CAN    3 CAJ  NAM  CAO
CONECT      CAO    3 CAN  CAP  H6
CONECT      CAP    3 CAO  CAQ  H7
CONECT      CAQ    3 CAP  CAR  H8
CONECT      CAR    3 CAJ  CAQ  H9
CONECT      H1     1 SAH
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H5     1 NAM
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAQ
CONECT      H9     1 CAR
END   
HET    2XO             19
HETNAM     2XO 1H-benzimidazol-2-ylmethanethiol
FORMUL      2XO    C8 H8 N2 S1

RESIDUE   2XP     17
CONECT      O3     1 C1
CONECT      C1     3 O3   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     3 C1   N    C3
CONECT      N      2 C2   H2
CONECT      C3     4 C2   C4   H3   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   H6
CONECT      O1     1 C6
CONECT      H1     1 O2
CONECT      H2     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C3
END   
HET    2XP             17
HETNAM     2XP (2Z,4Z)-2-imino-6-oxohex-4-enoic acid
FORMUL      2XP    C6 H7 N1 O3

RESIDUE   2XQ     56
CONECT      CAH    3 CAE  CAX  HAH
CONECT      CAE    3 CAH  CAG  HAE
CONECT      CAG    3 CAE  NAS  HAG
CONECT      NAS    2 CAG  CAM
CONECT      CAM    3 NAS  CAX  HAM
CONECT      CAX    3 CAH  CAM  CAQ
CONECT      CAQ    4 CAX  NAT HAQ1 HAQ2
CONECT      NAT    3 CAQ  CAO  HAT
CONECT      CAO    4 NAT  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAP HAN1 HAN2
CONECT      CAP    4 CAN  OAU HAP1 HAP2
CONECT      OAU    2 CAP  CBD
CONECT      CBD    3 OAU  CAI  CBG
CONECT      CAI    3 CBD  CAF  HAI
CONECT      CAF    3 CAI  CAL  HAF
CONECT      CAL    3 CAF  CBF  HAL
CONECT      CBF    3 CAL  OAW  CBG
CONECT      OAW    2 CBF  CBE
CONECT      CBG    3 CBD  CBF  CAZ
CONECT      CAZ    3 CBG  CAA  CBE
CONECT      CAA    4 CAZ HAA1 HAA2 HAA3
CONECT      CBE    3 OAW  CAZ  CAR
CONECT      CAR    4 CBE  OAV HAR1 HAR2
CONECT      OAV    2 CAR  CBC
CONECT      CBC    3 OAV  CAK  CBB
CONECT      CAK    3 CBC  CAJ  HAK
CONECT      CAJ    3 CAK  CAY  HAJ
CONECT      CAY    3 CAJ  FAB  CBA
CONECT      FAB    1 CAY
CONECT      CBA    3 CAY  FAC  CBB
CONECT      FAC    1 CBA
CONECT      CBB    3 CBC  CBA  FAD
CONECT      FAD    1 CBB
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAT    1 NAT
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
END   
HET    2XQ             56
HETNAM     2XQ 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1
HETNAM   2 2XQ -benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-am
HETNAM   3 2XQ ine
FORMUL      2XQ    C25 H23 F3 N2 O3

RESIDUE   2XR     21
CONECT      CAH    4 CAI  H1   H2   CL1
CONECT      CAI    3 CAH  OAJ  CAN
CONECT      OAJ    1 CAI
CONECT      CAN    3 CAI  CAO  CAM
CONECT      CAO    3 CAN  CAP  CAK
CONECT      CAP    3 CAO  CAQ  H4
CONECT      CAQ    3 CAP  CAR  H5
CONECT      CAR    3 CAQ  CAS  H6
CONECT      CAS    3 CAR  CAK  H7
CONECT      CAK    3 CAO  CAS  NAL
CONECT      NAL    3 CAK  CAM  H8
CONECT      CAM    3 CAN  NAL  H9
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 CAR
CONECT      H7     1 CAS
CONECT      H8     1 NAL
CONECT      H9     1 CAM
CONECT      CL1    1 CAH
END   
HET    2XR             21
HETNAM     2XR 2-chloro-1-(1H-indol-3-yl)ethanone
FORMUL      2XR    C10 H8 Cl1 N1 O1

RESIDUE   2XS     50
CONECT      CAF    3 NAG  CAA  CAE
CONECT      NAG    2 CAF  CAH
CONECT      CAH    3 NAG  CAI  H1
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  CAA  H3
CONECT      CAA    3 CAF  CAJ  CAB
CONECT      CAB    3 CAA  CAC  H4
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAD    3 CAC  CAE  H6
CONECT      CAE    3 CAF  CAD  NAK
CONECT      NAK    3 CAE  CAL  H7
CONECT      CAL    3 NAK  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    3 CAL  CAS  CAR
CONECT      CAS    3 CAN  CAO  H8
CONECT      CAO    3 CAS  CAP  H9
CONECT      CAR    3 CAN  CAQ  H10
CONECT      CAQ    3 CAR  CAP  H11
CONECT      CAP    3 CAO  CAQ  NAT
CONECT      NAT    3 CAP  CAW  CAX
CONECT      CAW    3 NAT  OBE  CAV
CONECT      OBE    1 CAW
CONECT      CAV    4 CAW  CBB  CAU  H12
CONECT      CBB    4 CAV  CBC  CBA  H13
CONECT      CBC    4 CBB  CAY  H14  H15
CONECT      CBA    3 CBB  CAZ  H16
CONECT      CAZ    3 CBA  CAY  H18
CONECT      CAY    4 CBC  CAZ  CAU  H20
CONECT      CAU    4 CAV  CAY  CAX  H21
CONECT      CAX    3 NAT  CAU  OBD
CONECT      OBD    1 CAX
CONECT      H1     1 CAH
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 NAK
CONECT      H8     1 CAS
CONECT      H9     1 CAO
CONECT      H10    1 CAR
CONECT      H11    1 CAQ
CONECT      H12    1 CAV
CONECT      H13    1 CBB
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H16    1 CBA
CONECT      H18    1 CAZ
CONECT      H20    1 CAY
CONECT      H21    1 CAU
END   
HET    2XS             50
HETNAM     2XS 4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H
HETNAM   2 2XS -4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
FORMUL      2XS    C25 H19 N3 O3

RESIDUE   2XT     82
CONECT      CBI    4 CBH  H1   H2   H3
CONECT      CBH    3 CBI  OBJ  NBA
CONECT      OBJ    1 CBH
CONECT      NBA    3 CBH  CBD  H4
CONECT      CBD    4 NBA  CAK  CAX  H5
CONECT      CAK    4 CBD  OAZ  CAI  H6
CONECT      OAZ    2 CAK  H7
CONECT      CAX    4 CBD  OBC  OAW  H8
CONECT      OBC    2 CAX  CBF
CONECT      CBF    4 OBC  CBG  H9   H10
CONECT      CBG    4 CBF  CAL  H11  H12
CONECT      CAL    4 CBG  H13  H14  H15
CONECT      OAW    2 CAX  CAJ
CONECT      CAJ    4 OAW  CBB  CAI  H16
CONECT      CBB    4 CAJ  OBE  H17  H18
CONECT      OBE    2 CBB  H19
CONECT      CAI    4 CAK  CAJ  O1   H20
CONECT      O1     2 CAI  C1
CONECT      C1     4 O1   C2   O5   H21
CONECT      C2     4 C1   O2   C3   H22
CONECT      O2     2 C2   H23
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H24
CONECT      C6     4 C5   O6   H25  H26
CONECT      O6     2 C6   H27
CONECT      C4     4 C5   O4   C3   H28
CONECT      O4     2 C4   H29
CONECT      C3     4 C2   C4   O3   H30
CONECT      O3     2 C3   CBK
CONECT      CBK    4 O3   CBL  H31  H32
CONECT      CBL    3 CBK  CAM  NAN
CONECT      CAM    3 CBL  NBM  H33
CONECT      NAN    2 CBL  NBN
CONECT      NBN    2 NAN  NBM
CONECT      NBM    3 CAM  NBN  CBO
CONECT      CBO    4 NBM  CBP  H34  H35
CONECT      CBP    3 CBO  CAO  CAS
CONECT      CAO    3 CBP  CAP  H36
CONECT      CAP    3 CAO  CAQ  H37
CONECT      CAQ    3 CAP  CAR  H38
CONECT      CAR    3 CAQ  CAS  H39
CONECT      CAS    3 CBP  CAR  H40
CONECT      H1     1 CBI
CONECT      H2     1 CBI
CONECT      H3     1 CBI
CONECT      H4     1 NBA
CONECT      H5     1 CBD
CONECT      H6     1 CAK
CONECT      H7     1 OAZ
CONECT      H8     1 CAX
CONECT      H9     1 CBF
CONECT      H10    1 CBF
CONECT      H11    1 CBG
CONECT      H12    1 CBG
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAJ
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 OBE
CONECT      H20    1 CAI
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 O2
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 O6
CONECT      H28    1 C4
CONECT      H29    1 O4
CONECT      H30    1 C3
CONECT      H31    1 CBK
CONECT      H32    1 CBK
CONECT      H33    1 CAM
CONECT      H34    1 CBO
CONECT      H35    1 CBO
CONECT      H36    1 CAO
CONECT      H37    1 CAP
CONECT      H38    1 CAQ
CONECT      H39    1 CAR
CONECT      H40    1 CAS
END   
HET    2XT             82
HETNAM     2XT propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-tri
HETNAM   2 2XT azol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta
HETNAM   3 2XT -D-glucopyranoside
FORMUL      2XT    C27 H40 N4 O11

RESIDUE   2XU     85
CONECT      C8     4 C7   H1   H2   H3
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   H4
CONECT      C2     4 N2   C3   C1   H5
CONECT      C3     4 C2   O3   C4   H6
CONECT      O3     2 C3   H7
CONECT      C1     4 C2   O1   O5   H8
CONECT      O1     2 C1   CBC
CONECT      CBC    4 O1   CBD  H9   H10
CONECT      CBD    4 CBC  CBE  H11  H12
CONECT      CBE    4 CBD  H13  H14  H15
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H16
CONECT      C6     4 C5   O6   H17  H18
CONECT      O6     2 C6   H19
CONECT      C4     4 C3   C5   O4   H20
CONECT      O4     2 C4   CBG
CONECT      CBG    4 O4   CBM  OBF  H21
CONECT      CBM    4 CBG  OBK  CBN  H22
CONECT      OBK    2 CBM  H23
CONECT      OBF    2 CBG  CBI
CONECT      CBI    4 OBF  CBL  CBH  H24
CONECT      CBL    4 CBI  OAJ  H25  H26
CONECT      OAJ    2 CBL  H27
CONECT      CBH    4 CBI  OAO  CBN  H28
CONECT      OAO    2 CBH  H29
CONECT      CBN    4 CBM  CBH  OBJ  H30
CONECT      OBJ    2 CBN  CBO
CONECT      CBO    4 OBJ  CBP  H31  H32
CONECT      CBP    3 CBO  CAX  NBQ
CONECT      CAX    3 CBP  N    H33
CONECT      NBQ    2 CBP  NBR
CONECT      NBR    2 NBQ  N
CONECT      N      3 CAX  NBR  CA
CONECT      CA     4 N    C    H34  H35
CONECT      C      3 CA   O    CAF
CONECT      O      1 C
CONECT      CAF    3 C    CAD  CAH
CONECT      CAD    3 CAF  CAE  H36
CONECT      CAE    3 CAD  OAP  CAC
CONECT      OAP    2 CAE  H37
CONECT      CAC    3 CAE  CAA  H38
CONECT      CAA    3 CAC  CAH  H39
CONECT      CAH    3 CAF  CAA  H40
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C1
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 CBE
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 O6
CONECT      H20    1 C4
CONECT      H21    1 CBG
CONECT      H22    1 CBM
CONECT      H23    1 OBK
CONECT      H24    1 CBI
CONECT      H25    1 CBL
CONECT      H26    1 CBL
CONECT      H27    1 OAJ
CONECT      H28    1 CBH
CONECT      H29    1 OAO
CONECT      H30    1 CBN
CONECT      H31    1 CBO
CONECT      H32    1 CBO
CONECT      H33    1 CAX
CONECT      H34    1 CA
CONECT      H35    1 CA
CONECT      H36    1 CAD
CONECT      H37    1 OAP
CONECT      H38    1 CAC
CONECT      H39    1 CAA
CONECT      H40    1 CAH
END   
HET    2XU             85
HETNAM     2XU propyl 2-(acetylamino)-2-deoxy-4-O-[3-O-({1-[2-(3-hydro
HETNAM   2 2XU xyphenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-bet
HETNAM   3 2XU a-D-galactopyranosyl]-beta-D-glucopyranoside
FORMUL      2XU    C28 H40 N4 O13

RESIDUE   2XW     75
CONECT      C8     4 C7   H83  H82  H81
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   H22
CONECT      C2     4 N2   C3   C1   H21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   H32
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   CAP
CONECT      CAP    4 O1   CAQ  H63  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  H64  HAR
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H67
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   CAT
CONECT      CAT    4 O4   CBA  OAS  HAT
CONECT      CBA    4 CAT  OAY  CBB  HBA
CONECT      OAY    2 CBA  HAY
CONECT      OAS    2 CAT  CAV
CONECT      CAV    4 OAS  CAZ  CAU  HAV
CONECT      CAZ    4 CAV  OBC  HAZ  H65
CONECT      OBC    2 CAZ  HBC
CONECT      CAU    4 CAV  OAW  CBB  HAU
CONECT      OAW    2 CAU  HAW
CONECT      CBB    4 CBA  CAU  OAX  HBB
CONECT      OAX    2 CBB  CBD
CONECT      CBD    4 OAX  CBE  H66  HBD
CONECT      CBE    3 CBD  CBI  NBF
CONECT      CBI    3 CBE  NBH  HBI
CONECT      NBF    2 CBE  NBG
CONECT      NBG    2 NBF  NBH
CONECT      NBH    3 CBI  NBG  CBP
CONECT      CBP    3 NBH  NBO  NBN
CONECT      NBO    2 CBP  CAB
CONECT      NBN    2 CBP  NAC
CONECT      NAC    3 NBN  CAB  HAC
CONECT      CAB    3 NBO  NAC  NAD
CONECT      NAD    3 CAB  HAD  H84
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H22    1 N2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 O3
CONECT      H1     1 C1
CONECT      H63    1 CAP
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      H64    1 CAR
CONECT      HAR    1 CAR
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H67    1 O6
CONECT      H4     1 C4
CONECT      HAT    1 CAT
CONECT      HBA    1 CBA
CONECT      HAY    1 OAY
CONECT      HAV    1 CAV
CONECT      HAZ    1 CAZ
CONECT      H65    1 CAZ
CONECT      HBC    1 OBC
CONECT      HAU    1 CAU
CONECT      HAW    1 OAW
CONECT      HBB    1 CBB
CONECT      H66    1 CBD
CONECT      HBD    1 CBD
CONECT      HBI    1 CBI
CONECT      HAC    1 NAC
CONECT      HAD    1 NAD
CONECT      H84    1 NAD
END   
HET    2XW             75
HETNAM     2XW prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H
HETNAM   2 2XW -1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta
HETNAM   3 2XW -D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
FORMUL      2XW    C22 H34 N8 O11

RESIDUE   2XX     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  CAI  CAJ
CONECT      CAI    3 CAH  OAD  CAG
CONECT      OAD    2 CAI  H1
CONECT      CAG    3 CAI  CAB  OAF
CONECT      CAB    4 CAG  H2   H3   H4
CONECT      OAF    2 CAG  CAJ
CONECT      CAJ    4 CAH  OAF  CAE  H5
CONECT      CAE    4 CAJ  CAA  H6   H7
CONECT      CAA    4 CAE  H8   H9   H10
CONECT      H1     1 OAD
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAJ
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
END   
HET    2XX             20
HETNAM     2XX (2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one
FORMUL      2XX    C7 H10 O3

RESIDUE   2XY     32
CONECT      C4     4 C3   N1   H4   H4A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      C2     4 C1   O1   H2   H2A
CONECT      O2     1 N3
CONECT      C3     4 C4   O1   H3   H3A
CONECT      O3     1 N3
CONECT      C5     3 N2   C6   C11
CONECT      O1     2 C2   C3
CONECT      N1     3 C4   C1   N2
CONECT      N2     3 C5   N1   HN2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   F2   F3   F1
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      F1     1 C9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C5   C10  N3
CONECT      N3     3 O2   O3   C11
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
END   
HET    2XY             32
HETNAM     2XY N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine
FORMUL      2XY    C11 H12 F3 N3 O3

RESIDUE   2XZ     55
CONECT      OAE    2 CAK  H1
CONECT      CAK    4 OAE  CAL  H2   H3
CONECT      CAL    4 CAK  OAS  H4   H5
CONECT      OAS    2 CAL  CBA
CONECT      CBA    3 OAS  CAI  CAZ
CONECT      CAI    3 CBA  CAX  H6
CONECT      CAZ    3 CBA  OAR  CAG
CONECT      OAR    2 CAZ  CAB
CONECT      CAB    4 OAR  H7   H8   H9
CONECT      CAG    3 CAZ  CAF  H10
CONECT      CAF    3 CAG  CAX  H11
CONECT      CAX    3 CAI  CAF  CBD
CONECT      CBD    3 CAX  NAQ  SAU
CONECT      NAQ    2 CBD  CBB
CONECT      SAU    2 CBD  CBC
CONECT      CBC    3 SAU  CAM  CBB
CONECT      CAM    4 CBC  CAJ  H12  H13
CONECT      CAJ    4 CAM  CAA  H14  H15
CONECT      CAA    4 CAJ  H16  H17  H18
CONECT      CBB    3 NAQ  CBC  CAN
CONECT      CAN    4 CBB  SAT  H19  H20
CONECT      SAT    2 CAN  C2
CONECT      C2     3 SAT  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H21  H22
CONECT      C5     3 C6   C4   H23
CONECT      C4     3 N3   C5   NAD
CONECT      NAD    3 C4   H24  H25
CONECT      H1     1 OAE
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAI
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 NAC
CONECT      H22    1 NAC
CONECT      H23    1 C5
CONECT      H24    1 NAD
CONECT      H25    1 NAD
END   
HET    2XZ             55
HETSYN     2XZ 2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5
HETSYN   2 2XZ -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol
HETNAM     2XZ 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-pro
HETNAM   2 2XZ pylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol
FORMUL      2XZ    C20 H25 N5 O3 S2

RESIDUE   2Y0     58
CONECT      CAB    4 SBF  H1   H2   H3
CONECT      SBF    4 CAB  OAE  OAF  NAT
CONECT      OAE    1 SBF
CONECT      OAF    1 SBF
CONECT      NAT    3 SBF  CAM  H4
CONECT      CAM    4 NAT  CAN  H5   H6
CONECT      CAN    4 CAM  OAU  H7   H8
CONECT      OAU    2 CAN  CAZ
CONECT      CAZ    3 OAU  CAK  CAH
CONECT      CAK    3 CAZ  CBA  H9
CONECT      CAH    3 CAZ  CAG  H10
CONECT      CAG    3 CAH  CAI  H11
CONECT      CAI    3 CAG  CBA  H12
CONECT      CBA    3 CAK  CAI  CBE
CONECT      CBE    3 CBA  NAS  SAW
CONECT      NAS    2 CBE  CBC
CONECT      SAW    2 CBE  CBD
CONECT      CBD    3 SAW  CAO  CBC
CONECT      CAO    4 CBD  CAL  H13  H14
CONECT      CAL    4 CAO  CAA  H15  H16
CONECT      CAA    4 CAL  H17  H18  H19
CONECT      CBC    3 NAS  CBD  CAP
CONECT      CAP    4 CBC  SAV  H20  H21
CONECT      SAV    2 CAP  C2
CONECT      C2     3 SAV  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H22  H23
CONECT      C5     3 C6   C4   H24
CONECT      C4     3 N3   C5   NAD
CONECT      NAD    3 C4   H25  H26
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 NAT
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAK
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 NAC
CONECT      H23    1 NAC
CONECT      H24    1 C5
CONECT      H25    1 NAD
CONECT      H26    1 NAD
END   
HET    2Y0             58
HETSYN     2Y0 N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl
HETSYN   2 2Y0 }-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfon
HETSYN   3 2Y0 amide
HETNAM     2Y0 N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-
HETNAM   2 2Y0 propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide
FORMUL      2Y0    C20 H26 N6 O3 S3

RESIDUE   2Y1     57
CONECT      FAF    1 CAL
CONECT      CAL    4 FAF  CAM  H1   H2
CONECT      CAM    4 CAL  OAS  H3   H4
CONECT      OAS    2 CAM  CAZ
CONECT      CAZ    3 OAS  CAJ  CAY
CONECT      CAJ    3 CAZ  CAX  H5
CONECT      CAY    3 CAZ  OAR  CAH
CONECT      OAR    2 CAY  CAB
CONECT      CAB    4 OAR  H6   H7   H8
CONECT      CAH    3 CAY  CAG  H9
CONECT      CAG    3 CAH  CAX  H10
CONECT      CAX    3 CAJ  CAG  CBC
CONECT      CBC    3 CAX  NAQ  SAU
CONECT      NAQ    2 CBC  CBD
CONECT      SAU    2 CBC  CBB
CONECT      CBB    3 SAU  CAN  CBD
CONECT      CAN    4 CBB  CAK  H11  H12
CONECT      CAK    4 CAN  CAA  H13  H14
CONECT      CAA    4 CAK  H15  H16  H17
CONECT      CBD    3 NAQ  CBB  CBE
CONECT      CBE    4 CBD  CAC  SAT  H18
CONECT      CAC    4 CBE  H19  H20  H21
CONECT      SAT    2 CBE  C2
CONECT      C2     3 SAT  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H22  H23
CONECT      C5     3 C6   C4   H24
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   H25  H26
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAJ
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CBE
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAC
CONECT      H22    1 NAD
CONECT      H23    1 NAD
CONECT      H24    1 C5
CONECT      H25    1 NAE
CONECT      H26    1 NAE
END   
HET    2Y1             57
HETSYN     2Y1 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-pr
HETSYN   2 2Y1 opyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-dia
HETSYN   3 2Y1 mine
HETNAM     2Y1 (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-pro
HETNAM   2 2Y1 pylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
FORMUL      2Y1    C21 H26 F1 N5 O2 S2

RESIDUE   2Y2     93
CONECT      N2     2 C1   C2
CONECT      C1     3 N2   N1   C8
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C6   C2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 N2   C7   C3
CONECT      C8     3 C1   O1   N3
CONECT      O1     1 C8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  C12  H9
CONECT      C10    4 C9   S1   H10 H10A
CONECT      S1     2 C10  C11
CONECT      C11    4 S1   H11 H11A H11B
CONECT      C12    3 C9   O2   N4
CONECT      O2     1 C12
CONECT      N4     3 C12  C13  HN4
CONECT      C13    4 N4   C14  C21  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  C18  H16 H16A
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C18    4 C16  C20  H18 H18A
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C18  C19  H20 H20A
CONECT      C21    4 C13  O3   C22  H21
CONECT      O3     2 C21  HO3
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C27  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    2 C24  C26
CONECT      C26    2 C25  H26
CONECT      C27    3 C23  O4   N6
CONECT      O4     1 C27
CONECT      O5     2 C28  C31
CONECT      C28    4 O5   C29  H28 H28A
CONECT      C29    4 C28  N5   H29 H29A
CONECT      N5     3 C29  C30  C32
CONECT      C30    4 N5   C31  H30 H30A
CONECT      C31    4 O5   C30  H31 H31A
CONECT      C32    4 N5   C33  H32 H32A
CONECT      C33    4 C32  N6   H33 H33A
CONECT      N6     3 C27  C33  HN6
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      HO3    1 O3
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      HN6    1 N6
END   
HET    2Y2             93
HETSYN     2Y2 CP-108,420
HETNAM     2Y2 N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(mo
HETNAM   2 2Y2 rpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(me
HETNAM   3 2Y2 thylsulfa nyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-car
HETNAM   4 2Y2 boxamide
FORMUL      2Y2    C33 H48 N6 O5 S1

RESIDUE   2Y3    107
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   N1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C5   C4   C3
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N1     3 C1   C6   HN1
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     3 C6   O3   N2
CONECT      O3     1 C7
CONECT      C8     4 C6   C9   H8   H8A
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C12  C13  H14
CONECT      N2     3 C7   C15  HN2
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    3 C15  O4   N5
CONECT      O4     1 C16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    3 C17  N3   C19
CONECT      N3     3 C18  C20  HN3
CONECT      C19    3 C18  N4   H19
CONECT      C20    3 N3   N4   H20
CONECT      N4     2 C19  C20
CONECT      N5     3 C16  C21  HN5
CONECT      O5     2 C29  HO5
CONECT      N6     3 C36  C37  H55
CONECT      O6     1 C36
CONECT      C21    4 N5   C22  C29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C28  H26 H26A
CONECT      C27    4 C25  C28  H27 H27A
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    4 O5   C21  C30  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    3 N6   O6   C31
CONECT      C37    4 N6   H37 H37A  H58
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN5    1 N5
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H55    1 N6
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H58    1 C37
END   
HET    2Y3            107
HETNAM     2Y3 N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-
HETNAM   2 2Y3 cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-
HETNAM   3 2Y3 2-yl]-L-histidinamide
FORMUL      2Y3    C37 H58 N6 O6

RESIDUE   2Y4     94
CONECT      O1     2 C4   C1
CONECT      C4     4 O1   C3   H4   H4A
CONECT      C3     4 C4   N1   H3   H3A
CONECT      N1     3 C3   C2   C5
CONECT      C2     4 N1   C1   H2   H2A
CONECT      C1     4 O1   C2   H1   H1A
CONECT      C5     3 N1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   C8   H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      C8     4 C6   C9   H8   H8A
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C12  C13  H14
CONECT      N3     3 C7   C15  HN3
CONECT      C15    4 N3   C16  C17  H15
CONECT      C16    3 C15  O4   N4
CONECT      O4     1 C16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      F1     1 C30
CONECT      F2     1 C30
CONECT      N4     3 C16  C21  HN4
CONECT      N5     3 C31  C32  H48
CONECT      O5     2 C29  HO5
CONECT      O6     1 C31
CONECT      C21    4 N4   C22  C29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C28  H26 H26A
CONECT      C27    4 C25  C28  H27 H27A
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    4 O5   C21  C30  H29
CONECT      C30    4 F1   F2   C29  C31
CONECT      C31    3 N5   O6   C30
CONECT      C32    4 N5   H32 H32A  H51
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HN4    1 N4
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H51    1 C32
CONECT      H48    1 N5
END   
HET    2Y4             94
HETSYN     2Y4 CP-81,198
HETNAM     2Y4 N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-
HETNAM   2 2Y4 3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-ox
HETNAM   3 2Y4 o-hexan-2 -yl]amino]-1-oxo-3-phenyl-propan-2-yl]morphol
HETNAM   4 2Y4 ine-4-carboxamide
FORMUL      2Y4    C32 H49 F2 N5 O6

RESIDUE   2Y5    149
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     4 C4   O5   C6   H7
CONECT      O5     2 C5   H8
CONECT      C6     4 C1   C5   O6   H9
CONECT      O6     2 C6   H10
CONECT      C7     4 C8   O13  H11  H12
CONECT      C8     4 C7   C9   O16  H13
CONECT      C9     4 C8   O18  H14  H15
CONECT      C10    3 C12  O16  O17
CONECT      C11    3 O18  O19  C31
CONECT      O11    1 P1
CONECT      C12    4 C10  C13  H16  H17
CONECT      O12    2 P1   H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      O13    2 P1   C7
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    3 C14  C16  H23
CONECT      C16    3 C15  C17  H25
CONECT      O16    2 C8   C10
CONECT      C17    4 C16  C18  H27  H28
CONECT      O17    1 C10
CONECT      C18    3 C17  C19  H29
CONECT      O18    2 C9   C11
CONECT      C19    3 C18  C20  H31
CONECT      O19    1 C11
CONECT      C20    4 C19  C21  H33  H34
CONECT      C21    3 C20  C22  H35
CONECT      C22    3 C21  C23  H37
CONECT      C23    4 C22  C24  H39  H40
CONECT      C24    3 C23  C25  H41
CONECT      C25    3 C24  C26  H43
CONECT      C26    4 C25  C27  H45  H46
CONECT      C27    4 C26  C28  H47  H48
CONECT      C28    4 C27  C29  H49  H50
CONECT      C29    4 C28  C30  H51  H52
CONECT      C30    4 C29  H53  H54  H55
CONECT      C31    4 C11  C32  H56  H57
CONECT      C32    4 C31  C33  H58  H59
CONECT      C33    4 C32  C34  H60  H61
CONECT      C34    4 C33  C35  H62  H63
CONECT      C35    4 C34  C36  H64  H65
CONECT      C36    4 C35  C37  H66  H67
CONECT      C37    4 C36  C38  H68  H69
CONECT      C38    4 C37  C39  H70  H71
CONECT      C39    4 C38  C40  H72  H73
CONECT      C40    4 C39  C41  H74  H75
CONECT      C41    4 C40  C42  H76  H77
CONECT      O41    2 P4   H78
CONECT      C42    4 C41  C43  H79  H80
CONECT      O42    2 P4   H81
CONECT      C43    4 C42  C44  H82  H83
CONECT      O43    1 P4
CONECT      C44    4 C43  C45  H84  H85
CONECT      C45    4 C44  C46  H86  H87
CONECT      C46    4 C45  C47  H88  H89
CONECT      C47    4 C46  H90  H91  H92
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C12
CONECT      H17    1 C12
xxCONECT      H18    1 O12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H25    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H31    1 C19
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H37    1 C22
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H43    1 C25
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C29
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C31
CONECT      H57    1 C31
CONECT      H58    1 C32
CONECT      H59    1 C32
CONECT      H60    1 C33
CONECT      H61    1 C33
CONECT      H62    1 C34
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C35
CONECT      H66    1 C36
CONECT      H67    1 C36
CONECT      H68    1 C37
CONECT      H69    1 C37
CONECT      H70    1 C38
CONECT      H71    1 C38
CONECT      H72    1 C39
CONECT      H73    1 C39
CONECT      H74    1 C40
CONECT      H75    1 C40
CONECT      H76    1 C41
CONECT      H77    1 C41
xxCONECT      H78    1 O41
CONECT      H79    1 C42
CONECT      H80    1 C42
xxCONECT      H81    1 O42
CONECT      H82    1 C43
CONECT      H83    1 C43
CONECT      H84    1 C44
CONECT      H85    1 C44
CONECT      H86    1 C45
CONECT      H87    1 C45
CONECT      H88    1 C46
CONECT      H89    1 C46
CONECT      H90    1 C47
CONECT      H91    1 C47
CONECT      H92    1 C47
END   
HET    2Y5            149
HETSYN     2Y5 Phosphatidylinositol-4-phosphate; PI4P
HETNAM     2Y5 (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetra
HETNAM   2 2Y5 hydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-
HETNAM   3 2Y5 3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,
HETNAM   4 2Y5 8,11,14-tetraenoate
FORMUL      2Y5    C47 H84 O16 P2

RESIDUE   2Y6     59
CONECT      CL1    1 C23
CONECT      C23    3 CL1  C22  C18
CONECT      C22    3 C23  C21  H1
CONECT      C21    3 C22  C20  H2
CONECT      C20    3 C21  C19  H3
CONECT      C19    3 C20  C18  H4
CONECT      C18    3 C23  C19  C17
CONECT      C17    4 C18  N2   C8   H5
CONECT      N2     3 C17  S2   H6
CONECT      S2     4 N2   O2   O3   C24
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      C24    4 S2   C25  C26  H7
CONECT      C25    4 C24  C26  H8   H9
CONECT      C26    4 C24  C25  H10  H11
CONECT      C8     3 C17  C7   S1
CONECT      C7     3 C8   C6   H12
CONECT      S1     2 C8   C5
CONECT      C5     3 S1   C6   C4
CONECT      C6     3 C7   C5   C3
CONECT      C3     3 C6   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C2   C4   H15
CONECT      C4     3 C5   C1   C9
CONECT      C9     3 C4   C13  N1
CONECT      C13    3 C9   C12  H16
CONECT      N1     2 C9   C10
CONECT      C10    3 N1   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C13  C11  C14
CONECT      C14    4 C12  C15  C16  O1
CONECT      C15    4 C14  H19  H20  H21
CONECT      C16    4 C14  H22  H23  H24
CONECT      O1     2 C14  H25
CONECT      H1     1 C22
CONECT      H2     1 C21
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C17
CONECT      H6     1 N2
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C7
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C13
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 O1
END   
HET    2Y6             59
HETNAM     2Y6 N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyri
HETNAM   2 2Y6 din-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfo
HETNAM   3 2Y6 namide
FORMUL      2Y6    C26 H25 Cl1 N2 O3 S2

RESIDUE   2Y7     51
CONECT      FAF    1 CAK
CONECT      CAK    4 FAF  CAL  H1   H2
CONECT      CAL    4 CAK  OAQ  H3   H4
CONECT      OAQ    2 CAL  CAY
CONECT      CAY    3 OAQ  CAJ  CAX
CONECT      CAJ    3 CAY  CAW  H5
CONECT      CAX    3 CAY  OAP  CAH
CONECT      OAP    2 CAX  CAA
CONECT      CAA    4 OAP  H6   H7   H8
CONECT      CAH    3 CAX  CAG  H9
CONECT      CAG    3 CAH  CAW  H10
CONECT      CAW    3 CAJ  CAG  CBA
CONECT      CBA    3 CAW  NAO  SAS
CONECT      NAO    2 CBA  CBB
CONECT      SAS    2 CBA  CAV
CONECT      CAV    3 SAS  CAB  CBB
CONECT      CAB    4 CAV  H11  H12  H13
CONECT      CBB    3 NAO  CAV  CBC
CONECT      CBC    4 CBB  CAC  SAR  H14
CONECT      CAC    4 CBC  H15  H16  H17
CONECT      SAR    2 CBC  C2
CONECT      C2     3 SAR  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H18  H19
CONECT      C5     3 C6   C4   H20
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   H21  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CBC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 NAD
CONECT      H19    1 NAD
CONECT      H20    1 C5
CONECT      H21    1 NAE
CONECT      H22    1 NAE
END   
HET    2Y7             51
HETSYN     2Y7 2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-me
HETSYN   2 2Y7 thyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-dia
HETSYN   3 2Y7 mine
HETNAM     2Y7 (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-met
HETNAM   2 2Y7 hylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
FORMUL      2Y7    C19 H22 F1 N5 O2 S2

RESIDUE   2Y8     51
CONECT      FAF    1 CAK
CONECT      CAK    4 FAF  CAL  H1   H2
CONECT      CAL    4 CAK  OAQ  H3   H4
CONECT      OAQ    2 CAL  CAY
CONECT      CAY    3 OAQ  CAJ  CAX
CONECT      CAJ    3 CAY  CAW  H5
CONECT      CAX    3 CAY  OAP  CAH
CONECT      OAP    2 CAX  CAA
CONECT      CAA    4 OAP  H6   H7   H8
CONECT      CAH    3 CAX  CAG  H9
CONECT      CAG    3 CAH  CAW  H10
CONECT      CAW    3 CAJ  CAG  CBA
CONECT      CBA    3 CAW  NAO  SAS
CONECT      NAO    2 CBA  CBB
CONECT      SAS    2 CBA  CAV
CONECT      CAV    3 SAS  CAB  CBB
CONECT      CAB    4 CAV  H11  H12  H13
CONECT      CBB    3 NAO  CAV  CBC
CONECT      CBC    4 CBB  CAC  SAR  H14
CONECT      CAC    4 CBC  H15  H16  H17
CONECT      SAR    2 CBC  C2
CONECT      C2     3 SAR  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H18  H19
CONECT      C5     3 C6   C4   H20
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   H21  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CBC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 NAD
CONECT      H19    1 NAD
CONECT      H20    1 C5
CONECT      H21    1 NAE
CONECT      H22    1 NAE
END   
HET    2Y8             51
HETSYN     2Y8 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-me
HETSYN   2 2Y8 thyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-dia
HETSYN   3 2Y8 mine
HETNAM     2Y8 (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-met
HETNAM   2 2Y8 hylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
FORMUL      2Y8    C19 H22 F1 N5 O2 S2

RESIDUE   2Y9     76
CONECT      C1     4 C2   N6   H1   H2
CONECT      C2     4 C1   C3   C7   H3
CONECT      C3     4 C2   C4   O13  H4
CONECT      C4     4 C3   C5   C8   H5
CONECT      C5     4 C4   N6   H6   H7
CONECT      N6     3 C1   C5   H8
CONECT      C7     3 C2   N10  O11
CONECT      C8     3 C4   O9   N12
CONECT      O9     1 C8
CONECT      N10    3 C7   C14  C15
CONECT      O11    1 C7
CONECT      N12    3 C8   C26  H10
CONECT      O13    2 C3   H11
CONECT      C14    4 N10  C16  C17  H12
CONECT      C15    3 N10  C18  N22
CONECT      C16    4 C14  C17  H13  H14
CONECT      C17    4 C14  C16  H15  H16
CONECT      C18    3 C15  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  N22  H19
CONECT      N22    2 C15  C21
CONECT      C23    4 C20  C24  C25  H20
CONECT      C24    4 C23  H21  H22  H23
CONECT      C25    4 C23  H24  H25  H26
CONECT      C26    4 N12  C27  C31  H27
CONECT      C27    4 C26  C28  H28  H29
CONECT      C28    4 C27  C29  C30  H30
CONECT      C29    4 C28  H31  H32  H33
CONECT      C30    4 C28  H34  H35  H36
CONECT      C31    4 C26  O32  H37  H38
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H39  H40
CONECT      C34    4 C33  H41  H42  H43
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 N6
CONECT      H10    1 N12
CONECT      H11    1 O13
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C33
CONECT      H40    1 C33
CONECT      H41    1 C34
CONECT      H42    1 C34
CONECT      H43    1 C34
END   
HET    2Y9             76
HETNAM     2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpent
HETNAM   2 2Y9 an-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piper
HETNAM   3 2Y9 idine-3,5-dicarboxamide
FORMUL      2Y9    C26 H42 N4 O4

RESIDUE   2YA     41
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C18  C20
CONECT      C18    3 C19  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C21  N3
CONECT      C21    3 C16  C20  H3
CONECT      C20    3 C19  C21  H4
CONECT      N3     3 C16  C15  N2
CONECT      C15    3 N3   C14  H5
CONECT      C14    3 C15  N1   C11
CONECT      N1     2 C14  N2
CONECT      N2     2 N3   N1
CONECT      C11    4 C14  C12  O1   H6
CONECT      C12    4 C11  H7   H8   H9
CONECT      O1     2 C11  C1
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C5   H13
CONECT      C5     3 C6   C10  N4
CONECT      N4     3 C5   O2   C3
CONECT      O2     1 N4
CONECT      C3     3 N4   C2   H15
CONECT      C2     3 C1   C3   H16
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C20
CONECT      H5     1 C15
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H15    1 C3
CONECT      H16    1 C2
END   
HET    2YA             41
HETNAM     2YA 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy
HETNAM   2 2YA ]-1-oxidanyl-quinoline
FORMUL      2YA    C19 H15 Cl1 N4 O2

RESIDUE   2YB     69
CONECT      C4     3 C13  C3   O5
CONECT      C6     4 C7   O5   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   S9   H5   H6
CONECT      C10    4 S9   H7   H8   H9
CONECT      C13    3 C4   C14  H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      C17    3 C16  C18  C38
CONECT      C20    3 C21  C19  H14
CONECT      C21    3 C20  C22  C38
CONECT      C22    4 C21  O23  H15  H16
CONECT      C24    3 O23  C25  C37
CONECT      C26    3 C25  C27  H17
CONECT      C28    4 C27  C30  C34  H18
CONECT      C1     4 C2   H19  H20  H21
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C4   C2   H22
CONECT      O5     2 C4   C6
CONECT      S9     4 C8   C10  O11  O12
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C17  C2   C14
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C20  C18  H24
CONECT      O23    2 C22  C24
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C28  C36
CONECT      C30    4 C28  C31  H26  H27
CONECT      C31    3 C30  O32  O33
CONECT      O32    2 C31  H28
CONECT      O33    1 C31
CONECT      C34    4 C28  O35  H29  H30
CONECT      O35    2 C34  C36
CONECT      C36    3 C27  O35  C37
CONECT      C37    3 C24  C36  H31
CONECT      C38    3 C17  C21  H32
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C3
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 O32
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C37
CONECT      H32    1 C38
END   
HET    2YB             69
HETNAM     2YB [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]
HETNAM   2 2YB biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]ac
HETNAM   3 2YB etic acid
FORMUL      2YB    C29 H32 O7 S1

RESIDUE   2YC     39
CONECT      O2     2 C6   H1
CONECT      C6     3 O2   O1   C5
CONECT      O1     1 C6
CONECT      C5     4 C6   N1   C4   H2
CONECT      N1     3 C5   H3   H4
CONECT      C4     4 C5   C3   H6   H7
CONECT      C3     4 C4   C2   H8   H9
CONECT      C2     4 C3   C1   H10  H11
CONECT      C1     4 C2   N    H12  H13
CONECT      N      3 C1   C    H14
CONECT      C      3 N    O    C7
CONECT      O      1 C
CONECT      C7     4 C    C10  N2   H15
CONECT      C10    4 C7   C11  C9   H16
CONECT      C11    4 C10  H17  H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     3 C9   N2   H22
CONECT      N2     2 C7   C8
CONECT      H1     1 O2
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 N
CONECT      H15    1 C7
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
END   
HET    2YC             39
HETNAM     2YC N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carb
HETNAM   2 2YC onyl}-L-lysine
FORMUL      2YC    C12 H21 N3 O3

RESIDUE   2YD     79
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C    C2
CONECT      C      3 C1   O    C7
CONECT      O      1 C
CONECT      C2     3 C1   C3   C22
CONECT      C3     4 C2   C4   C6   H4
CONECT      C22    4 C2   C23  O4   H5
CONECT      C23    4 C22  C27  C24  H6
CONECT      C27    4 C23  H7   H8   H9
CONECT      C24    4 C23  O5   C25  H10
CONECT      O5     2 C24  H11
CONECT      C25    4 C24  C26  C21  H12
CONECT      C26    4 C25  H13  H14  H15
CONECT      O4     2 C22  C21
CONECT      C21    4 C25  O4   C20  H16
CONECT      C20    4 C21  C19  H17  H18
CONECT      C19    4 C20  C17  H19  H20
CONECT      C17    4 C19  C18  C16  H21
CONECT      C18    4 C17  H22  H23  H24
CONECT      C16    3 C17  C15  H25
CONECT      C15    3 C16  C28  C14
CONECT      C28    4 C15  H26  H27  H28
CONECT      C14    4 C15  C12  H29  H30
CONECT      C12    4 C14  C13  C11  H31
CONECT      C13    4 C12  H32  H33  H34
CONECT      C11    4 C12  C9   H35  H36
CONECT      C9     4 C11  C10  C5   H37
CONECT      C10    4 C9   H38  H39  H40
CONECT      C5     4 C9   C4   O2   O3
CONECT      C4     4 C3   C5   H41  H42
CONECT      O2     2 C5   H43
CONECT      O3     2 C5   C6
CONECT      C6     3 C3   O3   C7
CONECT      C7     3 C    C6   C8
CONECT      C8     4 C7   H44  H45  H46
CONECT      H1     1 O1
CONECT      H4     1 C3
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C24
CONECT      H11    1 O5
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C16
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C12
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C9
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 O2
CONECT      H44    1 C8
CONECT      H45    1 C8
CONECT      H46    1 C8
END   
HET    2YD             79
HETSYN     2YD Kendomycin
HETNAM     2YD (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihyd
HETNAM   2 2YD roxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,
HETNAM   3 2YD 16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo
HETNAM   4 2YD [18]annulen-3(5H)-one
FORMUL      2YD    C29 H44 O6

RESIDUE   2YE     37
CONECT      C4     3 C6   N2   O5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C9   H2
CONECT      N12    3 C11  H3   H4
CONECT      C13    3 C8   C22  C14
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  N18  H5
CONECT      C20    3 C15  N18  N21
CONECT      C22    3 C13  N21  H6
CONECT      C1     4 N2   H7   H8   H9
CONECT      C11    3 C6   C10  N12
CONECT      C14    3 C13  C15  H10
CONECT      C16    3 C15  C17  H11
CONECT      C3     4 N2   H12  H13  H14
CONECT      C9     3 C8   C10  H15
CONECT      N18    3 C17  C20  H16
CONECT      N2     3 C4   C1   C3
CONECT      N21    2 C20  C22
CONECT      O5     1 C4
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 N18
END   
HET    2YE             37
HETNAM     2YE 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)b
HETNAM   2 2YE enzamide
FORMUL      2YE    C16 H16 N4 O1

RESIDUE   2YF     39
CONECT      O2     1 C11
CONECT      C11    3 O2   O1   C
CONECT      O1     2 C11  H1
CONECT      C      4 C11  N    C1   H2
CONECT      N      3 C    H3   H4
CONECT      C1     4 C    C2   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C4   H10  H11
CONECT      C4     4 C3   N1   H12  H13
CONECT      N1     3 C4   C5   H14
CONECT      C5     3 N1   O    C6
CONECT      O      1 C5
CONECT      C6     4 C5   N2   C7   H15
CONECT      N2     2 C6   C10
CONECT      C10    3 N2   C9   H16
CONECT      C9     4 C10  C8   H17  H18
CONECT      C8     4 C9   C7   H19  H20
CONECT      C7     4 C6   C8   H21  H22
CONECT      H1     1 O1
CONECT      H2     1 C
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 N1
CONECT      H15    1 C6
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C7
CONECT      H22    1 C7
END   
HET    2YF             39
HETNAM     2YF N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-ly
HETNAM   2 2YF sine
FORMUL      2YF    C12 H21 N3 O3

RESIDUE   2YG     45
CONECT      O2     1 C11
CONECT      C11    3 O2   O1   C
CONECT      O1     2 C11  H1
CONECT      C      4 C11  N    C1   H2
CONECT      N      3 C    H3   H4
CONECT      C1     4 C    C2   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C4   H10  H11
CONECT      C4     4 C3   N1   H12  H13
CONECT      N1     3 C4   C5   H14
CONECT      C5     3 N1   O    C6
CONECT      O      1 C5
CONECT      C6     4 C5   N2   C7   H15
CONECT      N2     3 C6   H16  H17
CONECT      C7     4 C6   C8   H19  H20
CONECT      C8     4 C7   C9   H21  H22
CONECT      C9     4 C8   C10  H23  H24
CONECT      C10    4 C9   N3   H25  H26
CONECT      N3     3 C10  H27  H28
CONECT      H1     1 O1
CONECT      H2     1 C
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 N1
CONECT      H15    1 C6
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 N3
CONECT      H28    1 N3
END   
HET    2YG             45
HETNAM     2YG N~6~-L-lysyl-L-lysine
FORMUL      2YG    C12 H26 N4 O3

RESIDUE   2YH     39
CONECT      O3     1 C6
CONECT      C6     3 O3   C7   N1
CONECT      C7     4 C6   N3   C8   H1
CONECT      N3     3 C7   H2   H3
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   N2   H9   H10
CONECT      N2     3 C10  H11  H12
CONECT      N1     3 C6   C5   H14
CONECT      C5     4 N1   C4   H15  H16
CONECT      C4     4 C5   C3   H17  H18
CONECT      C3     4 C4   C2   H19  H20
CONECT      C2     4 C3   N4   C1   H21
CONECT      N4     3 C2   H22  H23
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H25
CONECT      O1     1 C1
CONECT      H1     1 C7
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H14    1 N1
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 N4
CONECT      H23    1 N4
CONECT      H25    1 O2
END   
HET    2YH             39
HETNAM     2YH N~5~-D-ornithyl-L-ornithine
FORMUL      2YH    C10 H22 N4 O3

RESIDUE   2YI     68
CONECT      O18    2 C17  C20
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   C5   C7
CONECT      C3     3 C2   O9   H3
CONECT      C5     3 C2   N4   O10
CONECT      C6     4 C1   H4   H5   H6
CONECT      C7     4 C2   C8   H7   H8
CONECT      C8     4 C7   H9   H10  H11
CONECT      C11    3 C12  C16  N4
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 O18  C15  O19
CONECT      C16    3 C11  C15  H13
CONECT      C15    3 C17  C16  C14
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  C21
CONECT      C20    4 O18  H15  H16  H17
CONECT      C21    3 C13  O22  N23
CONECT      N4     3 C5   C11  H18
CONECT      O9     1 C3
CONECT      O10    1 C5
CONECT      O19    1 C17
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  C28
CONECT      C24    4 N23  C25  H19  H20
CONECT      C25    4 C24  N26  H21  H22
CONECT      N26    3 C25  C27  C29
CONECT      C27    4 N26  C28  H24  H25
CONECT      C28    4 N23  C27  H26  H27
CONECT      C29    4 N26  C30  H28  H29
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C32  C34  BR1
CONECT      C34    3 C33  C35  H32
CONECT      C35    3 C30  C34  H33
CONECT      BR1    1 C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N4
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C34
CONECT      H33    1 C35
END   
HET    2YI             68
HETNAM     2YI methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbo
HETNAM   2 2YI nyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
FORMUL      2YI    C27 H32 Br1 N3 O5

RESIDUE   2YJ     42
CONECT      O2     1 C10
CONECT      C10    3 O2   O1   C
CONECT      O1     2 C10  H1
CONECT      C      4 C10  N    C1   H2
CONECT      N      3 C    H3   H4
CONECT      C1     4 C    C2   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   N1   H10  H11
CONECT      N1     3 C3   C4   H12
CONECT      C4     3 N1   O    C5
CONECT      O      1 C4
CONECT      C5     4 C4   N3   C6   H13
CONECT      N3     3 C5   H14  H15
CONECT      C6     4 C5   C7   H17  H18
CONECT      C7     4 C6   C8   H19  H20
CONECT      C8     4 C7   C9   H21  H22
CONECT      C9     4 C8   N2   H23  H24
CONECT      N2     3 C9   H25  H26
CONECT      H1     1 O1
CONECT      H2     1 C
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 N1
CONECT      H13    1 C5
CONECT      H14    1 N3
CONECT      H15    1 N3
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 N2
CONECT      H26    1 N2
END   
HET    2YJ             42
HETNAM     2YJ N~5~-D-lysyl-L-ornithine
FORMUL      2YJ    C11 H24 N4 O3

RESIDUE   2YK     42
CONECT      N3     2 N4   C5
CONECT      C4     3 N2   C3   H1
CONECT      N2     2 C4   N1
CONECT      C7     3 C8   S    N6
CONECT      C6     3 C9   N5   N4
CONECT      C9     3 C6   C8   H2
CONECT      C13    3 C12  C14  H3
CONECT      C8     3 C7   C9   H4
CONECT      N5     3 C6   N6   C5
CONECT      C16    4 O1   H5   H6   H7
CONECT      C17    4 O2   H8   H9   H10
CONECT      O2     2 C17  C12
CONECT      C12    3 C13  O2   C11
CONECT      C11    3 C12  C10  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O1   C10
CONECT      O1     2 C16  C15
CONECT      C10    3 C11  C15  S
CONECT      S      2 C7   C10
CONECT      N4     2 N3   C6
CONECT      N6     2 C7   N5
CONECT      C5     3 N3   N5   C3
CONECT      C3     3 C4   C5   C2
CONECT      C2     3 C3   N1   H13
CONECT      N1     3 N2   C2   C1
CONECT      C1     4 N1   H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C9
CONECT      H3     1 C13
CONECT      H4     1 C8
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
END   
HET    2YK             42
HETNAM     2YK 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazo
HETNAM   2 2YK l-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
FORMUL      2YK    C17 H16 N6 O2 S1

RESIDUE   2YL     22
CONECT      N1     3 C2   C6   H9
CONECT      C2     3 N1   N3   O8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   C12
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N7
CONECT      N7     3 C6   H2   H3
CONECT      O8     1 C2
CONECT      C9     3 C10  C14  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C9   C13  H8
CONECT      H2     1 N7
CONECT      H3     1 N7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 N1
END   
HET    2YL             22
HETNAM     2YL 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one
FORMUL      2YL    C9 H8 N4 O1

RESIDUE   2YM     45
CONECT      O      1 C1
CONECT      C1     3 O    N1   C2
CONECT      N1     2 C1   C
CONECT      C2     3 C1   C15  C3
CONECT      C15    3 C2   N6   C14
CONECT      N6     3 C15  C    H1
CONECT      C      3 N1   N6   N
CONECT      N      3 C    H2   H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C14  C4   N5
CONECT      C4     3 C13  C3   N2
CONECT      C3     3 C2   C4   H5
CONECT      N5     3 C13  C5   H6
CONECT      C5     3 N5   N2   N3
CONECT      N2     2 C4   C5
CONECT      N3     3 C5   C6   H8
CONECT      C6     4 N3   C7   H9   H10
CONECT      C7     4 C6   N4   H11  H12
CONECT      N4     3 C7   C12  C8
CONECT      C12    4 N4   C11  H14  H15
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    4 C11  C9   H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     4 N4   C9   H22  H23
CONECT      H1     1 N6
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 C14
CONECT      H5     1 C3
CONECT      H6     1 N5
CONECT      H8     1 N3
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
END   
HET    2YM             45
HETNAM     2YM 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-
HETNAM   2 2YM 8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      2YM    C16 H21 N7 O1

RESIDUE   2YN     64
CONECT      O55    2 PB5  H1
CONECT      PB5    4 O55  O65  O75  O45
CONECT      O65    1 PB5
CONECT      O75    2 PB5  H2
CONECT      O45    2 PB5  PA5
CONECT      PA5    4 O45  O35  O25  O15
CONECT      O35    2 PA5  H3
CONECT      O25    1 PA5
CONECT      O15    2 PA5  C5
CONECT      C5     4 O15  C4   C6   H4
CONECT      C4     4 C5   O14  C3   H5
CONECT      O14    2 C4   PA4
CONECT      PA4    4 O14  O34  O24  O44
CONECT      O34    2 PA4  H6
CONECT      O24    1 PA4
CONECT      O44    2 PA4  H7
CONECT      C6     4 C5   O16  C1   H8
CONECT      O16    2 C6   PA6
CONECT      PA6    4 O16  O46  O26  O36
CONECT      O46    2 PA6  H9
CONECT      O26    2 PA6  H10
CONECT      O36    1 PA6
CONECT      C1     4 C6   O11  C2   H11
CONECT      O11    2 C1   PA1
CONECT      PA1    4 O11  O21  O31  O41
CONECT      O21    1 PA1
CONECT      O31    2 PA1  H12
CONECT      O41    2 PA1  H13
CONECT      C2     4 C1   O12  C3   H14
CONECT      O12    2 C2   PA2
CONECT      PA2    4 O12  O22  O32  O42
CONECT      O22    2 PA2  H15
CONECT      O32    1 PA2
CONECT      O42    2 PA2  H16
CONECT      C3     4 C4   C2   O13  H17
CONECT      O13    2 C3   PA3
CONECT      PA3    4 O13  O23  O33  O43
CONECT      O23    2 PA3  H18
CONECT      O33    1 PA3
CONECT      O43    2 PA3  PB3
CONECT      PB3    4 O43  O63  O73  O53
CONECT      O63    2 PB3  H19
CONECT      O73    2 PB3  H20
CONECT      O53    1 PB3
xxCONECT      H1     1 O55
xxCONECT      H2     1 O75
xxCONECT      H3     1 O35
CONECT      H4     1 C5
CONECT      H5     1 C4
xxCONECT      H6     1 O34
xxCONECT      H7     1 O44
CONECT      H8     1 C6
xxCONECT      H9     1 O46
xxCONECT      H10    1 O26
CONECT      H11    1 C1
xxCONECT      H12    1 O31
xxCONECT      H13    1 O41
CONECT      H14    1 C2
xxCONECT      H15    1 O22
xxCONECT      H16    1 O42
CONECT      H17    1 C3
xxCONECT      H18    1 O23
xxCONECT      H19    1 O63
xxCONECT      H20    1 O73
END   
HET    2YN             64
HETNAM     2YN (1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohex
HETNAM   2 2YN ane-1,3-diyl bis[trihydrogen (diphosphate)]
FORMUL      2YN    C6 H20 O30 P8

RESIDUE   2YO     43
CONECT      O      1 C1
CONECT      C1     3 O    N1   C2
CONECT      N1     2 C1   C
CONECT      C2     3 C1   C15  C3
CONECT      C15    3 C2   N6   C14
CONECT      N6     3 C15  C    H1
CONECT      C      3 N1   N6   H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C14  C4   N5
CONECT      C4     3 C13  C3   N2
CONECT      C3     3 C2   C4   H4
CONECT      N5     3 C13  C5   H5
CONECT      C5     3 N5   N2   N3
CONECT      N2     2 C4   C5
CONECT      N3     3 C5   C6   H7
CONECT      C6     4 N3   C7   H8   H9
CONECT      C7     4 C6   N4   H10  H11
CONECT      N4     3 C7   C12  C8
CONECT      C12    4 N4   C11  H13  H14
CONECT      C11    4 C12  C10  H15  H16
CONECT      C10    4 C11  C9   H17  H18
CONECT      C9     4 C10  C8   H19  H20
CONECT      C8     4 N4   C9   H21  H22
CONECT      H1     1 N6
CONECT      H2     1 C
CONECT      H3     1 C14
CONECT      H4     1 C3
CONECT      H5     1 N5
CONECT      H7     1 N3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C8
CONECT      H22    1 C8
END   
HET    2YO             43
HETNAM     2YO 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imida
HETNAM   2 2YO zo[4,5-g]quinazolin-8-one
FORMUL      2YO    C16 H20 N6 O1

RESIDUE   2YP     63
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CA4
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      OAC    1 CAB
CONECT      CAB    3 OAC  CAA  N2
CONECT      CAA    4 CAB  H6   H7   H8
CONECT      N2     3 C2   CAB  H9
CONECT      O4     2 C4   H10
CONECT      C5     4 C4   C6   O5   H11
CONECT      C6     4 C5   O6   H12  H13
CONECT      O6     2 C6   H14
CONECT      O5     2 C1   C5
CONECT      CA4    4 O1   CA3  CA5  H15
CONECT      CA3    4 CA4  OAH  CA2  H16
CONECT      OAH    2 CA3  CAI
CONECT      CAI    4 OAH  CAJ  CAL  H17
CONECT      CAJ    4 CAI  H18  H19  H20
CONECT      CAL    3 CAI  OAM  O
CONECT      OAM    1 CAL
CONECT      O      2 CAL  H21
CONECT      CA5    4 CA4  OA5  CA6  H22
CONECT      OA5    2 CA5  CA1
CONECT      CA6    4 CA5  OA6  H23  H24
CONECT      OA6    2 CA6  CA1
CONECT      CA1    4 OA5  OA6  CA2  H25
CONECT      CA2    4 CA3  CA1  NAD  H26
CONECT      NAD    3 CA2  CAE  H27
CONECT      CAE    3 NAD  OAG  CAF
CONECT      OAG    1 CAE
CONECT      CAF    4 CAE  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 N2
CONECT      H10    1 O4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 O6
CONECT      H15    1 CA4
CONECT      H16    1 CA3
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 O
CONECT      H22    1 CA5
CONECT      H23    1 CA6
CONECT      H24    1 CA6
CONECT      H25    1 CA1
CONECT      H26    1 CA2
CONECT      H27    1 NAD
CONECT      H28    1 CAF
CONECT      H29    1 CAF
CONECT      H30    1 CAF
END   
HET    2YP             63
HETNAM     2YP (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6
HETNAM   2 2YP R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-
HETNAM   3 2YP 2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoi
HETNAM   4 2YP c acid
FORMUL      2YP    C19 H30 N2 O12

RESIDUE   2YQ     42
CONECT      N1     2 C3   N2
CONECT      N3     3 C6   C7   H1
CONECT      C4     3 C1   O    N2
CONECT      C5     4 C6   C17  C3   H2
CONECT      C6     4 N3   C5   C11  H3
CONECT      C7     3 N3   C8   C2
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C9   C1   H5
CONECT      C13    3 C14  C12  H6
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C5   N6   N4
CONECT      F2     1 C14
CONECT      C14    3 C13  C15  F2
CONECT      C12    3 C13  C11  H8
CONECT      C16    3 C15  C11  H9
CONECT      C11    3 C6   C12  C16
CONECT      N6     2 C17  C18
CONECT      C18    3 N6   N5   H10
CONECT      N5     2 C18  N4
CONECT      N4     3 C17  N5   C19
CONECT      C19    4 N4   H11  H12  H13
CONECT      C3     3 N1   C5   C2
CONECT      C2     3 C7   C3   C1
CONECT      C9     3 C8   C10  F1
CONECT      F1     1 C9
CONECT      C1     3 C4   C10  C2
CONECT      O      1 C4
CONECT      N2     3 N1   C4   H14
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N2
END   
HET    2YQ             42
HETSYN     2YQ Talazoparib
HETNAM     2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,
HETNAM   2 2YQ 4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]p
HETNAM   3 2YQ hthalazin-3-one
FORMUL      2YQ    C19 H14 F2 N6 O1

RESIDUE   2YR     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C9   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 N1   C5   H13
CONECT      S      2 C8   H14
CONECT      C8     4 S    C9   H15  H16
CONECT      C9     4 N4   C8   H17  H18
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 N4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 S
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      OP3    2 P    H20
xxCONECT      H20    1 OP3
END   
HET    2YR             41
HETNAM     2YR 2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen pho
HETNAM   2 2YR sphate)
FORMUL      2YR    C11 H18 N3 O7 P1 S1

RESIDUE   2YS     63
CONECT      N24    3 C20  H37  H38
CONECT      C20    4 N24  C21  C19  H29
CONECT      C21    4 C20  C22  C23  H30
CONECT      C22    4 C21  H31  H32  H33
CONECT      C23    4 C21  H34  H35  H36
CONECT      C19    3 C20  O25  N18
CONECT      O25    1 C19
CONECT      N18    3 C19  C5   H28
CONECT      C5     4 N18  C6   C4   H4
CONECT      C6     3 C5   O17  N7
CONECT      O17    1 C6
CONECT      C4     4 C5   C2   H1   H2
CONECT      C2     4 C4   C3   C1   H20
CONECT      C3     4 C2   H14  H15  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C14    4 C8   O16  C15  H3
CONECT      C11    4 C10  C12  H5   H6
CONECT      C8     4 C14  C9   N7   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C11  C9   H10  H11
CONECT      C12    4 C11  N13  H12  H13
CONECT      N7     3 C6   C8   H21
CONECT      N13    3 C12  H22  H23
CONECT      O16    2 C14  H27
CONECT      C15    4 C14  CL1  H25  H26
CONECT      CL1    1 C15
CONECT      H37    1 N24
CONECT      H38    1 N24
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H28    1 N18
CONECT      H4     1 C5
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H20    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H3     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H21    1 N7
CONECT      H22    1 N13
CONECT      H23    1 N13
CONECT      H27    1 O16
CONECT      H25    1 C15
CONECT      H26    1 C15
END   
HET    2YS             63
HETSYN     2YS D-VAL-LEU-LYS-chloromethylketone
HETNAM     2YS D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-y
HETNAM   2 2YS l]-L-leucinamide
FORMUL      2YS    C18 H37 Cl1 N4 O3

RESIDUE   2YT     70
CONECT      N1     3 C2   H9   H10
CONECT      C2     4 N1   C10  C3   H14
CONECT      C10    3 C2   O34  N11
CONECT      O34    1 C10
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H1
CONECT      C9     3 C4   C8   H5
CONECT      C6     3 C5   C7   H2
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C6   C8   H3
CONECT      N11    3 C10  C12  H15
CONECT      C12    4 N11  C20  C13  H6
CONECT      C20    3 C12  O33  N21
CONECT      O33    1 C20
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H20
CONECT      C15    3 C14  C16  H16
CONECT      C18    3 C19  C17  H19
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C18  C16  H18
CONECT      N21    3 C20  C22  H21
CONECT      C22    4 N21  C23  C30  H22
CONECT      C23    4 C22  C24  H23  H24
CONECT      C24    4 C23  C25  H25  H26
CONECT      C25    4 C24  N26  H27  H28
CONECT      N26    3 C25  C27  H29
CONECT      C27    3 N26  N28  N29
CONECT      N28    2 C27  H30
CONECT      N29    3 C27  H31  H32
CONECT      C30    4 C22  O31  C32  H33
CONECT      O31    2 C30  H34
CONECT      C32    4 C30  CL1  H35  H36
CONECT      CL1    1 C32
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H14    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H1     1 C5
CONECT      H5     1 C9
CONECT      H2     1 C6
CONECT      H4     1 C8
CONECT      H3     1 C7
CONECT      H15    1 N11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H20    1 C19
CONECT      H16    1 C15
CONECT      H19    1 C18
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 N26
CONECT      H30    1 N28
CONECT      H31    1 N29
CONECT      H32    1 N29
CONECT      H33    1 C30
CONECT      H34    1 O31
CONECT      H35    1 C32
CONECT      H36    1 C32
END   
HET    2YT             70
HETSYN     2YT PHE-PHE-ARG-chloromethylketone
HETNAM     2YT L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-
HETNAM   2 2YT hydroxyhexan-3-yl]-L-phenylalaninamide
FORMUL      2YT    C25 H35 Cl1 N6 O3

RESIDUE   2YU     16
CONECT      S1     1 C1
CONECT      C1     3 S1   C2   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   C4
CONECT      C6     4 C3   H2   H3   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   N1   H6
CONECT      N1     3 C1   C5   O1
CONECT      O1     2 N1   H7
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 O1
END   
HET    2YU             16
HETNAM     2YU 1-hydroxy-4-methylpyridine-2(1H)-thione
FORMUL      2YU    C6 H7 N1 O1 S1

RESIDUE   2YV     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   N14
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   N9
CONECT      C7     3 C1   O8   N12
CONECT      O8     1 C7
CONECT      N9     2 C6   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  H3   H4
CONECT      N12    3 C7   C10  H5
CONECT      N13    3 C3   C15  H6
CONECT      N14    2 C4   C15
CONECT      C15    3 N13  N14  N16
CONECT      N16    3 C15  C17  H8
CONECT      C17    4 N16  C18  H9   H10
CONECT      C18    4 C17  C22  H11  H12
CONECT      C19    3 C20  C24  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C18  C21  C23
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C19  C23  H17
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N11
CONECT      H4     1 N11
CONECT      H5     1 N12
CONECT      H6     1 N13
CONECT      H8     1 N16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C24
END   
HET    2YV             40
HETNAM     2YV 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo
HETNAM   2 2YV [4,5-g]quinazolin-8-one
FORMUL      2YV    C17 H16 N6 O1

RESIDUE   2YW     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   N8
CONECT      C7     3 C1   N11  O18
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9   H3   H4
CONECT      N11    3 C7   C9   H5
CONECT      N12    3 C3   C14  H6
CONECT      N13    2 C4   C14
CONECT      C14    3 N12  N13  N15
CONECT      N15    3 C14  C16  H8
CONECT      C16    4 N15  C17  H9   H10
CONECT      C17    4 C16  C25  H11  H12
CONECT      O18    1 C7
CONECT      C19    3 C20  C23  C27
CONECT      C20    3 C19  O21  O28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H13  H14  H15
CONECT      C23    3 C19  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C17  C24  C26
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C19  C26  H19
CONECT      O28    1 C20
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N10
CONECT      H4     1 N10
CONECT      H5     1 N11
CONECT      H6     1 N12
CONECT      H8     1 N15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C26
CONECT      H19    1 C27
END   
HET    2YW             46
HETNAM     2YW methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-
HETNAM   2 2YW g]quinazolin-2-yl)amino]ethyl}benzoate
FORMUL      2YW    C19 H18 N6 O3

RESIDUE   2YX     41
CONECT      O      1 C17
CONECT      C17    3 O    N6   C16
CONECT      N6     3 C17  C    H1
CONECT      C      3 N6   N    N1
CONECT      N      3 C    H2   H3
CONECT      C16    3 C17  C1   C15
CONECT      C1     3 C16  N1   C2
CONECT      N1     2 C    C1
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C15  C3   N5
CONECT      C3     3 C14  C2   N2
CONECT      C2     3 C1   C3   H5
CONECT      N5     3 C14  C4   H6
CONECT      C4     3 N5   N2   N3
CONECT      N2     2 C3   C4
CONECT      N3     3 C4   C5   H8
CONECT      C5     4 N3   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     3 C6   C13  C8
CONECT      C13    3 C7   C12  H13
CONECT      C12    3 C13  C10  H14
CONECT      C10    3 C12  C11  C9
CONECT      C11    2 C10  N4
CONECT      N4     1 C11
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      H1     1 N6
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 C15
CONECT      H5     1 C2
CONECT      H6     1 N5
CONECT      H8     1 N3
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C9
CONECT      H16    1 C8
END   
HET    2YX             41
HETNAM     2YX 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quina
HETNAM   2 2YX zolin-2-yl)amino]ethyl}benzonitrile
FORMUL      2YX    C18 H15 N7 O1

RESIDUE   2YY     43
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   N8
CONECT      C7     3 C1   N11  O18
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9   H4   H5
CONECT      N11    3 C7   C9   H3
CONECT      N12    3 C3   C14  H6
CONECT      N13    2 C4   C14
CONECT      C14    3 N12  N13  N15
CONECT      N15    3 C14  C16  H8
CONECT      C16    4 N15  C17  H9   H10
CONECT      C17    4 C16  C24  H11  H12
CONECT      O18    1 C7
CONECT      C19    3 C20  C22  C26
CONECT      C20    3 C19  O21  O27
CONECT      O21    1 C20
CONECT      C22    3 C19  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C17  C23  C25
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C19  C25  H16
CONECT      O27    2 C20  H17
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H4     1 N10
CONECT      H5     1 N10
CONECT      H6     1 N12
CONECT      H8     1 N15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 O27
CONECT      H3     1 N11
END   
HET    2YY             43
HETNAM     2YY 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quina
HETNAM   2 2YY zolin-2-yl)amino]ethyl}benzoic acid
FORMUL      2YY    C18 H16 N6 O3

RESIDUE   2YZ     36
CONECT      O1     2 C2   C9
CONECT      C2     4 O1   C3   H1   H2
CONECT      C3     3 C2   O4   O6
CONECT      O4     1 C3
CONECT      O6     2 C3   H3
CONECT      C9     3 O1   C10  C35
CONECT      C10    3 C9   C11  C29
CONECT      C11    3 C10  N12  O28
CONECT      N12    3 C11  C14  H4
CONECT      C14    4 N12  C15  H5   H6
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C19  H8
CONECT      C19    3 C17  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C15  C20  H11
CONECT      O28    1 C11
CONECT      C29    3 C10  C31  H12
CONECT      C31    3 C29  C33  H13
CONECT      C33    3 C31  F34  C35
CONECT      F34    1 C33
CONECT      C35    3 C9   C33  H14
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 O6
CONECT      H4     1 N12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C35
END   
HET    2YZ             36
HETNAM     2YZ [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
FORMUL      2YZ    C16 H14 F1 N1 O4

RESIDUE   2Z0     79
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C2   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA   H
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N2     3 C    CA1  H2
CONECT      CA1    4 N2   C9   HA2  HA3
CONECT      C9     3 CA1  O1   N3
CONECT      O1     1 C9
CONECT      O2     1 CC
CONECT      N3     3 C9   CA2  H5
CONECT      CA2    4 N3   CC   CB1  HA1
CONECT      CC     3 O2   CA2  CE
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE   HD2  HD3
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    3 CZ  HH11 HH12
CONECT      CE     4 CC   CL1  H11  H21
CONECT      CL1    1 CE
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H2     1 N2
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H5     1 N3
CONECT      HA1    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HE     1 NE
CONECT     HH21    1 NH2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH22    1 NH2
CONECT      H11    1 CE
CONECT      H21    1 CE
END   
HET    2Z0             79
HETSYN     2Z0 dansyl-Glu-Gly-Arg-chloromethyl-ketone
HETNAM     2Z0 N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-
HETNAM   2 2Z0 glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chlo
HETNAM   3 2Z0 roacetyl) butyl]glycinamide
FORMUL      2Z0    C26 H37 Cl1 N7 O7 S1 1+

RESIDUE   2Z3     95
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O2   N1
CONECT      O2     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C1   CA1  H1
CONECT      CA1    4 N1   C4   CB1  HA1
CONECT      C4     3 CA1  O3   N2
CONECT      O3     1 C4
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD   HG2  HG3
CONECT      CD     4 CG1  CE  HD21  HD3
CONECT      CE     4 CD  HE11 HE21  HE3
CONECT      N2     3 C4   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD21  HG
CONECT     CD11    4 CG2 CE11 HD12 HD13
CONECT     CD21    4 CG2 CE21 HD23 HD22
CONECT     CE11    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD21  CZ1 HE23 HE22
CONECT      CZ1    4CE11 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C7
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C7     3 CM   O4   N3
CONECT      O4     1 C7
CONECT      N3     3 C7   C8   HN1
CONECT      C8     4 N3   H11  H23  H3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT     HD21    1 CD
CONECT      HD3    1 CD
CONECT     HE11    1 CE
CONECT     HE21    1 CE
CONECT      HE3    1 CE
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HN1    1 N3
CONECT      H11    1 C8
CONECT      H23    1 C8
CONECT      H3     1 C8
END   
HET    2Z3             95
HETSYN     2Z3 CP-81,282
HETNAM     2Z3 N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cy
HETNAM   2 2Z3 clohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylami
HETNAM   3 2Z3 no)-4-oxobutyl]-L-norleucinamide
FORMUL      2Z3    C32 H49 F2 N5 O7

RESIDUE   2Z4    119
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  HN1
CONECT      CA1    4 N1   CB1  CM   HA1
CONECT      CB1    4 CA1 CG11 HB11 HB12
CONECT     CG11    3 CB1  CD1  CD2
CONECT      CD1    3CG11  CE1  HD1
CONECT      CD2    3CG11  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CM     4 CA1  OH   CA2  HM
CONECT      OH     2 CM   HOH
CONECT      N2     3 CA2  CB2  HN2
CONECT      CA2    4 CM   N2   C9   HA2
CONECT      CB2    4 N2  CG21 HB21 HB22
CONECT     CG21    3 CB2  CD4  CD3
CONECT      CD4    3CG21  CE3  HD4
CONECT      CE3    3 CD4  CZ2  HE3
CONECT      CD3    3CG21  CE4  HD3
CONECT      CE4    3 CD3  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  OE2
CONECT      OE2    2 CZ2  CM2
CONECT      CM2    4 OE2 HM21 HM22 HM23
CONECT      C9     3 CA2  O3   N3
CONECT      O3     1 C9
CONECT      N3     3 C9   CA3  H1
CONECT      CA3    4 N3   CC   CB3  HA3
CONECT      CC     3 CA3  O4   N4
CONECT      O4     1 CC
CONECT      CB3    4 CA3 CG12 CG22  HB
CONECT     CG12    4 CB3 HG14 HG15 HG16
CONECT     CG22    4 CB3 HG24 HG25 HG26
CONECT      N4     3 CC   CB4 HN11
CONECT      CB4    4 N4   CG   HB1  HB2
CONECT      CG     3 CB4 CD11 CD21
CONECT     CD11    3 CG  CE11  OH1
CONECT     CE11    3CD11  CZ  HE11
CONECT     CD21    3 CG  CE21 HD21
CONECT     CE21    3CD21  CZ  HE21
CONECT      CZ     3CE11 CE21  OE
CONECT      OE     2 CZ   CM1
CONECT      CM1    4 OE   HM1  HM2  HM3
CONECT      OH1    2CD11 HOH1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HM     1 CM
CONECT      HOH    1 OH
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HD3    1 CD3
CONECT      HE4    1 CE4
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H1     1 N3
CONECT      HA3    1 CA3
CONECT      HB     1 CB3
CONECT     HG14    1CG12
CONECT     HG15    1CG12
CONECT     HG16    1CG12
CONECT     HG24    1CG22
CONECT     HG25    1CG22
CONECT     HG26    1CG22
CONECT     HN11    1 N4
CONECT      HB1    1 CB4
CONECT      HB2    1 CB4
CONECT     HE11    1CE11
CONECT     HD21    1CD21
CONECT     HE21    1CE21
CONECT      HM1    1 CM1
CONECT      HM2    1 CM1
CONECT      HM3    1 CM1
CONECT     HOH1    1 OH1
END   
HET    2Z4            119
HETSYN     2Z4 SDZ283-910
HETNAM     2Z4 benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)
HETNAM   2 2Z4 -1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropy
HETNAM   3 2Z4 l}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoy
HETNAM   4 2Z4 l)-2,2-dimethylpropyl]carbamate
FORMUL      2Z4    C46 H59 N5 O9

RESIDUE   2Z5     54
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      N2     3 C3   C11  HN2
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN2    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2Z5             54
HETNAM     2Z5 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluo
HETNAM   2 2Z5 romethyl)phenyl]-L-alaninamide
FORMUL      2Z5    C18 H23 F6 N4 O3 1+

RESIDUE   2ZC     35
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   OG   H5   H6
CONECT      OG     2 CB   SD
CONECT      SD     4 OG   OD2  OD1  C1
CONECT      OD2    1 SD
CONECT      OD1    1 SD
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      O1     2 C    H9
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H9     1 O1
CONECT      C1     3 SD   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H7
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C1   C5   H10
CONECT      C7     4 C4   C8   H11  H12
CONECT      C8     4 C7   N1   H13  H14
CONECT      N1     3 C8   H15  H16
CONECT      H3     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 N1
CONECT      H16    1 N1
END   
HET    2ZC             35
HETNAM     2ZC O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine
FORMUL      2ZC    C11 H16 N2 O5 S1

RESIDUE   2ZE     58
CONECT      OAC    2 CAV  H1
CONECT      CAV    4 OAC  CAN  H2   H3
CONECT      CAN    4 CAV  CAW  CAT  CAH
CONECT      CAW    4 CAN  H4   H5   H6
CONECT      CAT    4 CAN  OAB  CAU  H7
CONECT      OAB    2 CAT  H8
CONECT      CAU    4 CAT  CAQ  H9   H10
CONECT      CAQ    4 CAU  CAF  H11  H12
CONECT      CAF    4 CAQ  CAS  CAH  CAE
CONECT      CAS    4 CAF  H13  H14  H15
CONECT      CAH    4 CAN  CAF  CAO  H16
CONECT      CAO    4 CAH  CAM  H17  H18
CONECT      CAM    4 CAO  CAG  H19  H20
CONECT      CAG    4 CAM  CAK  CAE  H21
CONECT      CAK    4 CAG  CAJ  H22  H23
CONECT      CAJ    4 CAK  CAI  CAP  H24
CONECT      CAI    4 CAJ  CAE  H25  H26
CONECT      CAE    4 CAF  CAG  CAI  CAL
CONECT      CAL    4 CAE  CAR  H27  H28
CONECT      CAR    4 CAL  CAP  H29  H30
CONECT      CAP    4 CAJ  CAR  OAA  CAX
CONECT      OAA    2 CAP  H31
CONECT      CAX    4 CAP  OAD  H32  H33
CONECT      OAD    2 CAX  H34
CONECT      H1     1 OAC
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAT
CONECT      H8     1 OAB
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAH
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAG
CONECT      H22    1 CAK
CONECT      H23    1 CAK
CONECT      H24    1 CAJ
CONECT      H25    1 CAI
CONECT      H26    1 CAI
CONECT      H27    1 CAL
CONECT      H28    1 CAL
CONECT      H29    1 CAR
CONECT      H30    1 CAR
CONECT      H31    1 OAA
CONECT      H32    1 CAX
CONECT      H33    1 CAX
CONECT      H34    1 OAD
END   
HET    2ZE             58
HETSYN     2ZE Aphidicolin
HETNAM     2ZE (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-
HETNAM   2 2ZE 4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]
HETNAM   3 2ZE naphthale ne-3,9-diol
FORMUL      2ZE    C20 H34 O4

RESIDUE   2ZF     68
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      N2     3 C5   CA2  H14
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O4   CD3
CONECT      O4     1 C6
CONECT      CB2    4 CA2  CG2 HB22  HB1
CONECT      CG2    4 CB2  F1   F2   HG1
CONECT      F1     1 CG2
CONECT      F2     1 CG2
CONECT      CD3    3 C6  OE11 OE21
CONECT     OE11    2 CD3  HE1
CONECT     OE21    1 CD3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H14    1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT      HB1    1 CB2
CONECT      HG1    1 CG2
CONECT      HE1    1OE11
END   
HET    2ZF             68
HETNAM     2ZF N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(car
HETNAM   2 2ZF boxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
FORMUL      2ZF    C21 H33 F2 N3 O9

RESIDUE   2ZI     33
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N3   CAP
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAJ
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      FAB    1 CAU
CONECT      FAC    1 CAU
CONECT      FAD    1 CAU
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAH  CAP  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    4 CAJ HAI1 HAI2 HAI3
CONECT      CAJ    3 C4   CAI  CAC
CONECT      CAK    3 C5   CAD  HAK
CONECT      CAP    3 C2   CAE  CAF
CONECT      CAQ    3 CAG  CAH  CAU
CONECT      CAU    4 FAB  FAC  FAD  CAQ
CONECT      CAC    3 CAJ  CAD  HAC
CONECT      CAD    3 CAK  CAC  HAD
CONECT      H1     1 N1
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
END   
HET    2ZI             33
HETNAM     2ZI 8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-
HETNAM   2 2ZI one
FORMUL      2ZI    C16 H11 F3 N2 O1

RESIDUE   2ZL     44
CONECT      C1     3 C2   N3   O4
CONECT      C6     4 C2   H1   H2   H3
CONECT      C13    3 C14  C12  H4
CONECT      C14    3 C13  C15  H5
CONECT      C2     4 C1   C6   N7   H6
CONECT      N3     3 C1   O5   H7
CONECT      O4     1 C1
CONECT      O5     2 N3   H8
CONECT      N7     3 C2   S8   C11
CONECT      S8     4 N7   O9   O10  C18
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    4 N7   C12  H9   H10
CONECT      C12    3 C13  C11  C17
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      C18    3 S8   C19  C23
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C18  C22  H16
CONECT      F24    1 C21
CONECT      C25    4 C20  H17  H18  H19
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C2
CONECT      H7     1 N3
CONECT      H8     1 O5
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    2ZL             44
HETNAM     2ZL N~2~-benzyl-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-
HETNAM   2 2ZL hydroxy-D-alaninamide
FORMUL      2ZL    C17 H19 F1 N2 O4 S1

RESIDUE   2ZM     17
CONECT      O1     1 N2
CONECT      N2     3 O1   O3   C4
CONECT      O3     1 N2
CONECT      C4     3 N2   C5   C12
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   N8   C11
CONECT      N8     3 C7   C9   H3
CONECT      C9     3 N8   N10  H4
CONECT      N10    2 C9   C11
CONECT      C11    3 C7   N10  C12
CONECT      C12    3 C4   C11  H6
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N8
CONECT      H4     1 C9
CONECT      H6     1 C12
END   
HET    2ZM             17
HETNAM     2ZM 5-nitro-1H-benzimidazole
FORMUL      2ZM    C7 H5 N3 O2

RESIDUE   2ZO     25
CONECT      O      1 C4
CONECT      C4     3 O    C3   H1
CONECT      C3     4 C4   C2   H2   H3
CONECT      C2     4 C3   C1   H4   H5
CONECT      C1     4 C2   N    H6   H7
CONECT      N      4 C1   C7   C6   C5
CONECT      C7     4 N    H8   H9   H10
CONECT      C6     4 N    H11  H12  H13
CONECT      C5     4 N    H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C5
END   
HET    2ZO             25
HETSYN     2ZO 4-N-trimethylaminobutyraldehyde
HETNAM     2ZO N,N,N-trimethyl-4-oxobutan-1-aminium
FORMUL      2ZO    C7 H16 N1 O1 1+

RESIDUE   2ZQ     19
CONECT      C1     3 C2   C3   N9
CONECT      C2     3 C1   C4   C10
CONECT      C3     3 C1   C5   N11
CONECT      C4     3 C2   C6   H1
CONECT      C5     3 C3   C6   H2
CONECT      C6     3 C4   C5   H3
CONECT      C7     3 C8   N9   H4
CONECT      C8     3 C7   C10  H5
CONECT      N9     2 C1   C7
CONECT      C10    3 C2   C8   H6
CONECT      N11    3 C3   O12  O13
CONECT      O12    1 N11
CONECT      O13    1 N11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
END   
HET    2ZQ             19
HETNAM     2ZQ 8-nitroquinoline
FORMUL      2ZQ    C9 H6 N2 O2

RESIDUE   2ZS     91
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O2   N1
CONECT      O2     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C1   CA1  H1
CONECT      CA1    4 N1   CB1  C4   HA1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  CS
CONECT      CS     4 SG  HCS1 HCS2 HCS3
CONECT      C4     3 CA1  O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   CA2  HN1
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG1  HB1 HB22
CONECT      CG1    4 CB2 CD11 CD21  HG
CONECT     CD11    4 CG1 CE11 HD11 HD12
CONECT     CD21    4 CG1 CE21 HD21 HD22
CONECT     CE11    4CD11  CZ1 HE11 HE12
CONECT     CE21    4CD21  CZ1 HE21 HE22
CONECT      CZ1    4CE11 CE21  HZ1  HZ2
CONECT      CH     4 CA2  OH   C7   HC
CONECT      OH     2 CH   HH
CONECT      C7     3 CH   O11  O21
CONECT      O11    1 C7
CONECT      O21    2 C7   CM
CONECT      CM     4 O21  CM1  CM2  HM
CONECT      CM1    4 CM  HM11 HM12 HM13
CONECT      CM2    4 CM  HM21 HM22 HM23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HN1    1 N2
CONECT      HA2    1 CA2
CONECT      HB1    1 CB2
CONECT     HB22    1 CB2
CONECT      HG     1 CG1
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD21    1CD21
CONECT     HD22    1CD21
CONECT     HE11    1CE11
CONECT     HE12    1CE11
CONECT     HE21    1CE21
CONECT     HE22    1CE21
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ1
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM     1 CM
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2ZS             91
HETSYN     2ZS CP-80,794
HETNAM     2ZS N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-
HETNAM   2 2ZS (cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopr
HETNAM   3 2ZS opyl]-S-methyl-L-cysteinamide
FORMUL      2ZS    C31 H48 N4 O7 S1

RESIDUE   2ZT     36
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C22
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   N21
CONECT      C9     4 C8   O10  H7   H8
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C20
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C11  C19  H14
CONECT      N21    2 C8   C22
CONECT      C22    3 C1   C5   N21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
END   
HET    2ZT             36
HETNAM     2ZT 2-[(quinolin-7-yloxy)methyl]quinoline
FORMUL      2ZT    C19 H14 N2 O1

RESIDUE   2ZU     36
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   S10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   O11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   S10
CONECT      S10    2 C2   C9
CONECT      O11    2 C6   C12
CONECT      C12    4 O11  C13  H7   H8
CONECT      C13    3 C12  C14  N22
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C16  C20  N22
CONECT      N22    2 C13  C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
END   
HET    2ZU             36
HETNAM     2ZU 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinolin
HETNAM   2 2ZU e
FORMUL      2ZU    C18 H14 N2 O1 S1

RESIDUE   2ZV     18
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N5   H5
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N7   C8
CONECT      N7     3 C6   H6   H7
CONECT      C8     3 C2   C6   N9
CONECT      N9     3 C8   O10  O11
CONECT      O10    1 N9
CONECT      O11    1 N9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 N7
CONECT      H7     1 N7
END   
HET    2ZV             18
HETNAM     2ZV 4-methyl-3-nitropyridin-2-amine
FORMUL      2ZV    C6 H7 N3 O2

RESIDUE   2ZW     44
CONECT      CP3    4 CP1  H1   H2   H3
CONECT      CP1    4 CP3  CP2  C44  H4
CONECT      CP2    4 CP1  H5   H6   H7
CONECT      C44    3 CP1  C45  C43
CONECT      C45    3 C44  C46  H8
CONECT      C46    3 C45  C41  H9
CONECT      C43    3 C44  C42  H10
CONECT      C42    3 C43  C41  H11
CONECT      C41    3 C46  C42  N3
CONECT      N3     3 C41  C3   H12
CONECT      C3     3 N3   O3   C25
CONECT      O3     1 C3
CONECT      C25    3 C3   C24  C21
CONECT      C24    3 C25  CM   O23
CONECT      CM     4 C24  H13  H14  H15
CONECT      O23    2 C24  N22
CONECT      N22    2 O23  C21
CONECT      C21    3 C25  N22  C11
CONECT      C11    3 C21  C12  C16
CONECT      C12    3 C11  CL   C13
CONECT      CL     1 C12
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C11  C15  H19
CONECT      H1     1 CP3
CONECT      H2     1 CP3
CONECT      H3     1 CP3
CONECT      H4     1 CP1
CONECT      H5     1 CP2
CONECT      H6     1 CP2
CONECT      H7     1 CP2
CONECT      H8     1 C45
CONECT      H9     1 C46
CONECT      H10    1 C43
CONECT      H11    1 C42
CONECT      H12    1 N3
CONECT      H13    1 CM
CONECT      H14    1 CM
CONECT      H15    1 CM
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
END   
HET    2ZW             44
HETNAM     2ZW 3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1
HETNAM   2 2ZW ,2-oxazole-4-carboxamide
FORMUL      2ZW    C20 H19 Cl1 N2 O2

RESIDUE   2ZX     14
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   C3   N9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL5  N6
CONECT      CL5    1 C4
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   N8   N9
CONECT      N8     3 C7   H4   H5
CONECT      N9     2 C2   C7
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C3
CONECT      H4     1 N8
CONECT      H5     1 N8
END   
HET    2ZX             14
HETNAM     2ZX 6-chloropyrimidine-2,4-diamine
FORMUL      2ZX    C4 H5 Cl1 N4

RESIDUE   2ZY     31
CONECT      O18    1 C15
CONECT      C15    3 O18  N14  C11
CONECT      N14    3 C15  C16  C13
CONECT      C16    4 N14  C19  H1   H2
CONECT      C19    4 C16  F20  F21  F22
CONECT      C13    3 N14  C17  N12
CONECT      C17    4 C13  H4   H5   H6
CONECT      C11    3 C15  N12  C10
CONECT      N12    2 C13  C11
CONECT      C10    3 C11  C2   H7
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C6   H9
CONECT      C6     3 C1   F8   C5
CONECT      F8     1 C6
CONECT      C5     3 C6   O9   C4
CONECT      O9     2 C5   H10
CONECT      C4     3 C5   F7   C3
CONECT      F7     1 C4
CONECT      C3     3 C2   C4   H11
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C10
CONECT      H9     1 C1
CONECT      H10    1 O9
CONECT      H11    1 C3
END   
HET    2ZY             31
HETNAM     2ZY (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(
HETNAM   2 2ZY 2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      2ZY    C13 H9 F5 N2 O2

RESIDUE   2ZZ     27
CONECT      O18    1 C15
CONECT      C15    3 O18  N14  C11
CONECT      N14    3 C15  C16  C13
CONECT      C16    4 N14  H1   H2   H3
CONECT      C13    3 N14  C17  N12
CONECT      C17    4 C13  H5   H6   H7
CONECT      C11    3 C15  N12  C10
CONECT      N12    2 C13  C11
CONECT      C10    3 C11  C2   H8
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C6   H10
CONECT      C6     3 C1   C5   H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C5   BR7  C3
CONECT      BR7    1 C4
CONECT      C3     3 C2   C4   H13
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C10
CONECT      H10    1 C1
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C3
END   
HET    2ZZ             27
HETNAM     2ZZ (5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H
HETNAM   2 2ZZ -imidazol-4-one
FORMUL      2ZZ    C12 H11 Br1 N2 O1

RESIDUE   300     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   O21  H10
CONECT      O11    2 C5   P17
CONECT      O12    2 C4   C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      P17    4 O11  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H20
CONECT      O21    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      H18    1 O18
xxCONECT      H20    1 O20
END   
HET    300             24
HETSYN     300 RU78300
HETNAM     300 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE
FORMUL      300    C8 H9 O6 P1

RESIDUE   301     26
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    3 C12  N10  H11
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      N10    2 C11  C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    301             26
HETSYN     301 N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
HETNAM     301 N6-(penta-2,3-dienyl)adenine
FORMUL      301    C10 H11 N5

RESIDUE   302     39
CONECT      C1     3 C6   N2   C9
CONECT      C3     3 N2   N4   O8
CONECT      C5     3 C6   N4   O7
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C1   C3   HN2
CONECT      N4     3 C3   C5   HN4
CONECT      O37    2 C35 HO37
CONECT      C35    3 O37  O36  C28
CONECT      O36    1 C35
CONECT      C28    3 C35  C27  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C24  H26
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C24  H30
CONECT      C24    3 C26  C30  C20
CONECT      C20    3 C24  N19  H20
CONECT      N19    2 C20  O16
CONECT      O16    2 N19  C13
CONECT      C13    4 O16  C12 H131 H132
CONECT      C12    4 C13  O11 H121 H122
CONECT      O11    2 C12  N10
CONECT      N10    2 O11  C9
CONECT      C9     3 C1   N10  H9
CONECT      O7     1 C5
CONECT      O8     1 C3
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT     HO37    1 O37
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
END   
HET    302             39
HETNAM     302 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-Y
HETNAM   2 302 L)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
FORMUL      302    C15 H14 N4 O6

RESIDUE   303     55
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C4
CONECT      N19    3 C17 H191 H192
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C20    3 C12  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  C35
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C32    4 C26  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  H34
CONECT      C35    4 C27  N34  C40  H35
CONECT      C40    4 C35  C42  C46  H40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C46    4 C40 H461 H462 H463
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H22    1 N22
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    303             55
HETSYN     303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CA
HETSYN   2 303 RBAMYL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRA
HETNAM   2 303 HYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      303    C24 H26 N4 O1

RESIDUE   304     46
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C5   C7   H3
CONECT      C4     3 C8   N18  H4
CONECT      C5     3 C1   C3   C10
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C3   C6   N19
CONECT      C8     3 C4   C11  S24
CONECT      C9     3 N18  N20  S24
CONECT      C10    3 C5   N21  O22
CONECT      C11    3 C8   N19  O23
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    4 C16  H13 H13A H13B
CONECT      C14    4 C17  H14 H14A H14B
CONECT      C15    4 N21  H15 H15A H15B
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C14  C16  N20  H17
CONECT      N18    2 C4   C9
CONECT      N19    3 C7   C11 HN19
CONECT      N20    3 C9   C17 HN20
CONECT      N21    3 C10  C15 HN21
CONECT      O22    1 C10
CONECT      O23    1 C11
CONECT      S24    2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT     HN20    1 N20
CONECT     HN21    1 N21
END   
HET    304             46
HETNAM     304 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methy
HETNAM   2 304 lpropyl]amino}-1,3-thiazole-5-carboxamide
FORMUL      304    C17 H22 N4 O2 S1

RESIDUE   306     57
CONECT      C      3 C1   N3   H
CONECT      C1     3 C    C2   C14
CONECT      C2     3 C1   N    H2
CONECT      N      3 C2   N3   HN
CONECT      N3     2 C    N
CONECT      C4     3 C5   N6   C22
CONECT      C5     3 C4   C7   H5
CONECT      N6     3 C4   C8   HN6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 N6   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C11  N24 H131 H132
CONECT      C14    3 C1   C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  O
CONECT      C22    3 C4   C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      O      1 C21
CONECT      N24    3 C13  C25  C29
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 N24  C28 H291 H292
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    306             57
HETNAM     306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZO
HETNAM   2 306 L-4-YL)QUINOLIN-2(1H)-ONE
FORMUL      306    C26 H25 N5 O1

RESIDUE   307     72
CONECT      F9     1 C7
CONECT      C7     4 F9   F10  F8   C6
CONECT      F10    1 C7
CONECT      F8     1 C7
CONECT      C6     3 C7   C11  C5
CONECT      C11    3 C6   C1   H11
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C11  C3   N2
CONECT      N2     3 C1   C12  C16
CONECT      C12    3 N2   C13  H12
CONECT      C16    3 N2   C20  C15
CONECT      C20    3 C16  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C15    3 C16  C17  C13
CONECT      C17    3 C18  C15  H17
CONECT      C13    3 C12  C15  C14
CONECT      C14    4 C13  N21 H141 H142
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25 H281 H282 H283
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    3 C26  C29  C33
CONECT      C29    3 C27  O30  H29
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  C32  C40
CONECT      C32    3 C31  C35  C33
CONECT      C35    3 C32  C36  H35
CONECT      C33    3 C27  C32  O34
CONECT      O34    1 C33
CONECT      C40    3 C31  C38  H40
CONECT      C38    3 C40  C39  C36
CONECT      C39    4 C38 H391 H392 H393
CONECT      C36    3 C35  C38  C37
CONECT      C37    4 C36 H371 H372 H373
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    307             72
HETNAM     307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHY
HETNAM   2 307 L)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL
HETNAM   3 307 ]-4H-CHROMEN-4-ONE
FORMUL      307    C32 H32 F3 N3 O2

RESIDUE   308     28
CONECT      N1     3 C10  HN1 HN1A
CONECT      C10    4 N1   C7   C8   C9
CONECT      C7     4 C10  C1   H7   H7A
CONECT      C1     4 C7   C6   C2   H1
CONECT      C8     4 C10  C5   H8   H8A
CONECT      C5     4 C8   C6   C4   H5
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C9     4 C10  C3   H9   H9A
CONECT      C3     4 C4   C9   C2   H3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    308             28
HETSYN     308 Amantadine
HETNAM     308 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine
FORMUL      308    C10 H17 N1

RESIDUE   30A     31
CONECT      CL     1 C16
CONECT      C1     3 C2   C4   C20
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      C4     3 C1   N5   N18
CONECT      O4     2 C2   H4
CONECT      N5     3 C4   C6   N19
CONECT      C6     3 N5   O7   C8
CONECT      O7     2 C6   H7
CONECT      C8     3 C6   C9   C16
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 CL   C8   N18
CONECT      N18    2 C4   C16
CONECT      N19    2 N5   C20
CONECT      C20    3 C1   N19  H20
CONECT      H20    1 C20
CONECT      H4     1 O4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H7     1 O7
END   
HET    30A             31
HETNAM     30A 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-
HETNAM   2 30A CARBOXYLIC ACID
FORMUL      30A    C14 H10 Cl1 N3 O3

RESIDUE   30B     99
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C1   C4   O23  H5
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C16  HN8
CONECT      C9     3 C2   O10  N13
CONECT      O10    1 C9
CONECT      C11    4 C16  C17  C18  H11
CONECT      C12    3 C16  N45  O46
CONECT      N13    3 C9   C14  C15
CONECT      C14    4 N13  C19  H14 H14A
CONECT      C15    4 N13  H15 H15A H15B
CONECT      C16    4 N8   C11  C12  C17
CONECT      C17    4 C11  C16  H17 H17A
CONECT      C18    3 C11  C22  H18
CONECT      C19    4 C14  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C18  C21  H22
CONECT      O23    2 C5   C30
CONECT      C24    3 C25  C29  O42
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  N33
CONECT      C29    3 C24  C28  C44
CONECT      C30    3 O23  C27  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N33  C34
CONECT      N33    2 C28  C32
CONECT      C34    3 C32  S35  N38
CONECT      S35    2 C34  C36
CONECT      C36    3 S35  C37  H36
CONECT      C37    3 C36  N38  C39
CONECT      N38    2 C34  C37
CONECT      C39    4 C37  C40  C41  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C41    4 C39  H41 H41A H41B
CONECT      O42    2 C24  C43
CONECT      C43    4 O42  H43 H43A H43B
CONECT      C44    4 C29  H44 H44A H44B
CONECT      N45    3 C12  S47 HN45
CONECT      O46    1 C12
CONECT      S47    4 N45  C48  O49  O50
CONECT      C48    4 S47  C51  C52  H48
CONECT      O49    1 S47
CONECT      O50    1 S47
CONECT      C51    4 C48  C52  H51 H51A
CONECT      C52    4 C48  C51  H52 H52A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT     HN45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
END   
HET    30B             99
HETNAM     30B (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-(
HETNAM   2 30B {7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-
HETNAM   3 30B yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,
HETNAM   4 30B 7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclo
HETNAM   5 30B propa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
FORMUL      30B    C38 H47 N5 O7 S2

RESIDUE   30E     58
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04  C27  H03
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C25
CONECT      C06    3 N05  N07  C23
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C21
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C11  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C17    3 C14  O18  C20
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      C20    3 C09  C17  H20
CONECT      C21    3 C08  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C06  N22  N24
CONECT      N24    3 C23 H241 H242
CONECT      C25    4 N05  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C03  C26  C28  H27
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H03    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H27    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 O30
END   
HET    30E             58
HETNAM     30E (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-
HETNAM   2 30E yl]-3-ethylpiperidine-4-carboxylic acid
FORMUL      30E    C21 H28 N4 O5

RESIDUE   30F     12
CONECT      C10    3 C08  O2   OXT
CONECT      C08    3 C10  C09  N04
CONECT      C09    3 C08  SE2  H13
CONECT      O2     1 C10
CONECT      SE2    2 C09  H2
CONECT      N04    3 C08  H1   H3
CONECT      H13    1 C09
CONECT      H2     1 SE2
CONECT      H1     1 N04
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
CONECT      H3     1 N04
END   
HET    30F             12
HETNAM     30F (2Z)-2-amino-3-selanylprop-2-enoic acid
FORMUL      30F    C3 H5 N1 O2 Se1

RESIDUE   30G     24
CONECT      C9     3 C13  C4   H1
CONECT      C13    3 C9   C8   H2
CONECT      C4     3 C9   C1   H3
CONECT      C8     3 C13  C3   H4
CONECT      C1     3 C4   C3   N2
CONECT      C3     3 C8   C1   O7
CONECT      C5     3 C10  N2   N11
CONECT      C12    3 C6   N14  O15
CONECT      C10    4 C5   O7   H6   H5
CONECT      C6     4 C12  N2   H7   H8
CONECT      N14    3 C12  N11  H9
CONECT      N2     3 C1   C5   C6
CONECT      N11    2 C5   N14
CONECT      O15    1 C12
CONECT      O7     2 C3   C10
CONECT      H1     1 C9
CONECT      H2     1 C13
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H6     1 C10
CONECT      H5     1 C10
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 N14
END   
HET    30G             24
HETNAM     30G 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-
HETNAM   2 30G one
FORMUL      30G    C10 H9 N3 O2

RESIDUE   30H     43
CONECT      O4     1 C1
CONECT      C6     4 C2   H1   H2   H3
CONECT      C11    4 C12  N7   H4   H5
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  N16  H8
CONECT      C17    3 C12  N16  H9
CONECT      C18    3 C19  S8   C23
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  C25
CONECT      C1     3 O4   C2   N3
CONECT      C2     4 C6   C1   N7   H11
CONECT      N3     3 C1   O5   H12
CONECT      O5     2 N3   H13
CONECT      N7     3 C11  C2   S8
CONECT      S8     4 C18  N7   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N16    2 C15  C17
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C18  C22  H15
CONECT      F24    1 C21
CONECT      C25    4 C20  H16  H17  H18
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 N3
CONECT      H13    1 O5
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
END   
HET    30H             43
HETNAM     30H N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~
HETNAM   2 30H -(pyridin-3-ylmethyl)-D-alaninamide
FORMUL      30H    C16 H18 F1 N3 O4 S1

RESIDUE   30I     51
CONECT      C10    4 C11  C9   H1   H2
CONECT      O2     2 C15  C17
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C3
CONECT      N3     3 C2   C1   H3
CONECT      C1     3 N3   N2   N1
CONECT      N2     2 C1   H4
CONECT      N1     3 C1   H5   H6
CONECT      C3     3 C2   N7   C4
CONECT      N7     2 C3   C12
CONECT      C12    3 N7   C13  C5
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  N8   H7
CONECT      C16    3 C13  N9   H8
CONECT      N9     2 C16  C15
CONECT      C15    3 O2   N9   N8
CONECT      N8     2 C14  C15
CONECT      C17    4 O2   H9   H10  H11
CONECT      C5     3 C12  N5   N6
CONECT      N5     2 C5   C4
CONECT      C4     3 C3   N5   N4
CONECT      N4     3 C4   H12  H13
CONECT      N6     3 C5   C11  C6
CONECT      C11    4 C10  N6   H14  H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C9   C7   H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     4 N6   C7   H22  H23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N3
CONECT      H4     1 N2
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C6
END   
HET    30I             51
HETNAM     30I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypy
HETNAM   2 30I rimidin-5-yl)pyrazine-2-carboxamide
FORMUL      30I    C17 H23 N9 O2

RESIDUE   30J     56
CONECT      C2     3 C3   C13  CL1
CONECT      C3     3 C2   C5   H1
CONECT      C42    3 C49  N35  N43
CONECT      C44    3 C46  N43  H2
CONECT      C46    3 C44  C47  C51
CONECT      C47    3 C46  C49  H3
CONECT      C49    3 C42  C47  H4
CONECT      C51    2 C46  N52
CONECT      C53    4 C33  H5   H6   H7
CONECT      C11    3 C13  C10  H8
CONECT      C13    3 C2   C11  H9
CONECT      C15    4 C18  C9   H10  H11
CONECT      C18    3 C15  C19  C27
CONECT      C19    3 C18  C21  H12
CONECT      C21    3 C19  C23  H13
CONECT      C23    3 C21  C25  H14
CONECT      C25    3 C23  C27  H15
CONECT      C27    3 C18  C25  H16
CONECT      C30    4 N29  C33  H17  H18
CONECT      CL1    1 C2
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   N7   N29
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   C9
CONECT      C9     3 C15  N8   C10
CONECT      C10    3 C11  C5   C9
CONECT      N29    3 C30  C6   C39
CONECT      C33    4 C53  C30  N35  H19
CONECT      N35    3 C42  C33  C36
CONECT      C36    4 N35  C39  H20  H21
CONECT      C39    4 N29  C36  H22  H23
CONECT      N43    2 C42  C44
CONECT      N52    1 C51
CONECT      H1     1 C3
CONECT      H2     1 C44
CONECT      H3     1 C47
CONECT      H4     1 C49
CONECT      H5     1 C53
CONECT      H6     1 C53
CONECT      H7     1 C53
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C33
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C39
CONECT      H23    1 C39
END   
HET    30J             56
HETNAM     30J 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpi
HETNAM   2 30J perazin-1-yl]pyridine-3-carbonitrile
FORMUL      30J    C26 H23 Cl1 N6

RESIDUE   30K     68
CONECT      O1     1 C11
CONECT      C11    3 O1   N1   C10
CONECT      N1     3 C11  C8   H1
CONECT      C8     3 N1   C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   N4   C4
CONECT      N4     3 C5   C23  HA
CONECT      C23    4 N4   C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N5  H251 H252
CONECT      N5     3 C25  C29  C26
CONECT      C29    4 N5   C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      C26    4 N5   C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      C4     3 C9   C5   H4
CONECT      C10    3 C11  C7   C2
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C12  C16
CONECT      C12    3 C1   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C1   C15  H16
CONECT      C3     3 C2   N2   N3
CONECT      N2     2 C3   C17
CONECT      C17    3 N2   C19  C18
CONECT      C19    3 C17  C20  H19
CONECT      C18    3 C17  N3   C22
CONECT      N3     3 C3   C18  H3
CONECT      C22    3 C18  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  O2
CONECT      O2     2 C20  C28
CONECT      C28    4 O2  H281 H282 H283
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 N4
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H3     1 N3
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    30K             68
HETNAM     30K (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-
HETNAM   2 30K benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-i
HETNAM   3 30K ndol-2-one
FORMUL      30K    C30 H31 N5 O2

RESIDUE   30L     38
CONECT      N1     3 C3   C19  H1
CONECT      C3     4 N1   C4   H2   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   N7   C10
CONECT      N7     3 C6   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    3 C6   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C4   C11  H7
CONECT      C19    3 N1   O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C30
CONECT      C22    3 C21  C24  H8
CONECT      C24    3 C22  C26  H9
CONECT      C26    3 C24  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C26  C30  H10
CONECT      C30    3 C21  C28  O31
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H11  H12
CONECT      C33    3 C32  O34  O36
CONECT      O34    1 C33
CONECT      O36    2 C33  H13
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 O36
END   
HET    30L             38
HETNAM     30L {5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic ac
HETNAM   2 30L id
FORMUL      30L    C16 H13 F1 N2 O6

RESIDUE   30M     43
CONECT      C2     3 C3   N1   C7
CONECT      C3     4 C2   C4   H1   H2
CONECT      C4     4 C3   N5   H3   H4
CONECT      C6     3 C7   O21  N5
CONECT      O20    1 C19
CONECT      C19    3 O20  C22  N18
CONECT      C22    4 C19  H5   H6   H7
CONECT      N18    3 C19  C17  H8
CONECT      C17    4 N18  C16  H9   H10
CONECT      C16    4 C17  C15  H11  H12
CONECT      C15    4 C16  C14  H13  H14
CONECT      C14    4 C15  N1   H15  H16
CONECT      N1     3 C2   C14  C9
CONECT      C7     3 C2   C6   C8
CONECT      O21    1 C6
CONECT      N5     3 C4   C6   H17
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C9   C11  H18
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C11  C13  H20
CONECT      C13    3 C8   C12  H21
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 N18
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N5
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
END   
HET    30M             43
HETNAM     30M N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-
HETNAM   2 30M yl)butyl]acetamide
FORMUL      30M    C17 H21 N3 O2

RESIDUE   30N     86
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H5
CONECT      C2B    4 C1B  O2B  C3B  H6
CONECT      O2B    2 C2B  H7
CONECT      C3B    4 C2B  O3B  C4B  H8
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H9
CONECT      O8A    2 P3B  H10
CONECT      O9A    1 P3B
CONECT      C4B    4 C3B  O4B  C5B  H11
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H12  H13
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  H14
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H15
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H16  H17
CONECT      CDP    4 CBP  H18  H19  H20
CONECT      CEP    4 CBP  H21  H22  H23
CONECT      CAP    4 CBP  OAP  C9P  H24
CONECT      OAP    2 CAP  H25
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H26
CONECT      C7P    4 N8P  C6P  H27  H28
CONECT      C6P    4 C7P  C5P  H29  H30
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H31
CONECT      C3P    4 N4P  C2P  H32  H33
CONECT      C2P    4 C3P  S1P  H34  H35
CONECT      S1P    3 C2P  O1P  O2P
CONECT      O1P    2 S1P  H36
CONECT      O2P    1 S1P
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 C1B
CONECT      H6     1 C2B
CONECT      H7     1 O2B
CONECT      H8     1 C3B
xxCONECT      H9     1 O7A
xxCONECT      H10    1 O8A
CONECT      H11    1 C4B
CONECT      H12    1 C5B
CONECT      H13    1 C5B
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O5A
CONECT      H16    1 CCP
CONECT      H17    1 CCP
CONECT      H18    1 CDP
CONECT      H19    1 CDP
CONECT      H20    1 CDP
CONECT      H21    1 CEP
CONECT      H22    1 CEP
CONECT      H23    1 CEP
CONECT      H24    1 CAP
CONECT      H25    1 OAP
CONECT      H26    1 N8P
CONECT      H27    1 C7P
CONECT      H28    1 C7P
CONECT      H29    1 C6P
CONECT      H30    1 C6P
CONECT      H31    1 N4P
CONECT      H32    1 C3P
CONECT      H33    1 C3P
CONECT      H34    1 C2P
CONECT      H35    1 C2P
CONECT      H36    1 O1P
END   
HET    30N             86
HETNAM     30N (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4
HETNAM   2 30N -hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-tr
HETNAM   3 30N ihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-di
HETNAM   4 30N aza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxi
HETNAM   5 30N de (non-preferred name)
FORMUL      30N    C21 H36 N7 O18 P3 S1

RESIDUE   30O     46
CONECT      C21    3 C20  C22  H1
CONECT      C20    3 C21  C19  H2
CONECT      C22    3 C21  C23  N1
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C19  H4
CONECT      C19    3 C20  C24  C18
CONECT      C18    4 C19  N6   H5   H6
CONECT      N6     3 C18  C1   S7
CONECT      C1     4 N6   C28  C2   H7
CONECT      C28    4 C1   H8   H9   H10
CONECT      C2     3 C1   N4   O3
CONECT      N4     3 C2   O5   H11
CONECT      O5     2 N4   H12
CONECT      O3     1 C2
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C15  C11
CONECT      C15    3 C10  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  F16  C12
CONECT      F16    1 C13
CONECT      C12    3 C13  C11  C17
CONECT      C11    3 C10  C12  H15
CONECT      C17    4 C12  H16  H17  H18
CONECT      N1     3 C22  O1   O4
CONECT      O1     1 N1
CONECT      O4     1 N1
CONECT      H1     1 C21
CONECT      H2     1 C20
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C1
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 N4
CONECT      H12    1 O5
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C11
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
END   
HET    30O             46
HETNAM     30O N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~
HETNAM   2 30O -(4-nitrobenzyl)-D-alaninamide
FORMUL      30O    C17 H18 F1 N3 O6 S1

RESIDUE   30P     46
CONECT      C21    3 C20  C22  N1
CONECT      C20    3 C21  C19  H1
CONECT      C22    3 C21  C23  H2
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C19  H4
CONECT      C19    3 C20  C24  C18
CONECT      C18    4 C19  N6   H5   H6
CONECT      N6     3 C18  C1   S7
CONECT      C1     4 N6   C28  C2   H7
CONECT      C28    4 C1   H8   H9   H10
CONECT      C2     3 C1   N4   O3
CONECT      N4     3 C2   O5   H11
CONECT      O5     2 N4   H12
CONECT      O3     1 C2
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C15  C11
CONECT      C15    3 C10  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  F16  C12
CONECT      F16    1 C13
CONECT      C12    3 C13  C11  C17
CONECT      C11    3 C10  C12  H15
CONECT      C17    4 C12  H16  H17  H18
CONECT      N1     3 C21  H19  H20
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C1
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 N4
CONECT      H12    1 O5
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C11
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N1
CONECT      H20    1 N1
END   
HET    30P             46
HETNAM     30P N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sul
HETNAM   2 30P fonyl]-N-hydroxy-D-alaninamide
FORMUL      30P    C17 H20 F1 N3 O4 S1

RESIDUE   30Q     71
CONECT      CAE    4 CCQ  H1   H2   H3
CONECT      CCQ    4 CAE  CBH  CCK  CCI
CONECT      CBH    4 CCQ  CBG  H4   H5
CONECT      CBG    4 CBH  CCJ  H6   H7
CONECT      CCJ    4 CBG  CCP  CCH  H8
CONECT      CCP    4 CCJ  CAD  CAU  CBZ
CONECT      CAD    4 CCP  H9   H10  H11
CONECT      CAU    3 CCP  CAT  H12
CONECT      CAT    3 CAU  CBV  H13
CONECT      CBV    3 CAT  OAG  CAV
CONECT      OAG    1 CBV
CONECT      CAV    3 CBV  CBZ  H14
CONECT      CBZ    3 CCP  CAV  CBC
CONECT      CBC    4 CBZ  CBD  H15  H16
CONECT      CBD    4 CBC  CCH  H17  H18
CONECT      CCH    4 CCJ  CBD  CCK  H19
CONECT      CCK    4 CCQ  CCH  CBF  H20
CONECT      CBF    4 CCK  CBE  H21  H22
CONECT      CBE    4 CBF  CCI  H23  H24
CONECT      CCI    4 CCQ  CBE  CCD  H25
CONECT      CCD    4 CCI  CAA  CBY  H26
CONECT      CAA    4 CCD  H27  H28  H29
CONECT      CBY    3 CCD  OAJ  SBU
CONECT      OAJ    1 CBY
CONECT      SBU    2 CBY  CBA
CONECT      CBA    4 SBU  CAY  H30  H31
CONECT      CAY    4 CBA  NBN  H32  H33
CONECT      NBN    3 CAY  CBW  H34
CONECT      CBW    3 NBN  OAH  CBB
CONECT      OAH    1 CBW
CONECT      CBB    4 CBW  CAZ  H35  H36
CONECT      CAZ    4 CBB  H37  H38  H39
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CBH
CONECT      H5     1 CBH
CONECT      H6     1 CBG
CONECT      H7     1 CBG
CONECT      H8     1 CCJ
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 CAV
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CCH
CONECT      H20    1 CCK
CONECT      H21    1 CBF
CONECT      H22    1 CBF
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CCI
CONECT      H26    1 CCD
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CBA
CONECT      H31    1 CBA
CONECT      H32    1 CAY
CONECT      H33    1 CAY
CONECT      H34    1 NBN
CONECT      H35    1 CBB
CONECT      H36    1 CBB
CONECT      H37    1 CAZ
CONECT      H38    1 CAZ
CONECT      H39    1 CAZ
END   
HET    30Q             71
HETNAM     30Q S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,
HETNAM   2 30Q 17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,
HETNAM   3 30Q 17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propan
HETNAM   4 30Q ethioate (non-preferred name)
FORMUL      30Q    C27 H39 N1 O3 S1

RESIDUE   30R     49
CONECT      C1     4 C2   C28  N6   H1
CONECT      C2     3 C1   O3   N4
CONECT      C3     4 N5   C22  H2   H3
CONECT      O3     1 C2
CONECT      N4     3 C2   O5   H4
CONECT      N5     3 C3   H5   H6
CONECT      C10    3 C11  C15  S7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  F16
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C10  C14  H10
CONECT      C17    4 C12  H11  H12  H13
CONECT      C18    4 C19  N6   H14  H15
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C3   C21  C23
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C19  C23  H19
CONECT      C28    4 C1   H20  H21  H22
CONECT      N6     3 C1   C18  S7
CONECT      O5     2 N4   H23
CONECT      S7     4 C10  N6   O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      F16    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 N4
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 O5
END   
HET    30R             49
HETNAM     30R N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylph
HETNAM   2 30R enyl)sulfonyl]-N-hydroxy-D-alaninamide
FORMUL      30R    C18 H22 F1 N3 O4 S1

RESIDUE   30S     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C5   O1   H6   H5
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N1   N4
CONECT      N1     2 C14  C15
CONECT      C15    3 N1   N2   N3
CONECT      N2     2 C12  C15
CONECT      N3     3 C15  H10  H11
CONECT      N4     3 C14  H12  H13
CONECT      S1     4 C4   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      O4     2 S1   H14
CONECT      H14    1 O4
END   
HET    30S             38
HETNAM     30S 2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfo
HETNAM   2 30S nic acid
FORMUL      30S    C15 H14 N4 O4 S1

RESIDUE   30T     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N5   N16
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N17
CONECT      S7     4 C2   C8   O14  O15
CONECT      C8     3 S7   C9   C13
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C8   C12  H7
CONECT      O14    1 S7
CONECT      O15    1 S7
CONECT      N16    3 C4   C23  H8
CONECT      N17    3 C6   C18  H9
CONECT      C18    3 N17  C19  N22
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  N21  C30
CONECT      N21    3 C20  N22  H11
CONECT      N22    2 C18  N21
CONECT      C23    4 N16  C24  C28  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C25    4 C24  C26  H15  H16
CONECT      C26    4 C25  C27  O29  H17
CONECT      C27    4 C26  C28  H18  H19
CONECT      C28    4 C23  C27  H20  H21
CONECT      O29    2 C26  H22
CONECT      C30    3 C20  C31  C35
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C30  C34  H27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 N17
CONECT      H10    1 C19
CONECT      H11    1 N21
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 O29
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C35
END   
HET    30T             62
HETNAM     30T trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenyl
HETNAM   2 30T sulfonyl)pyridin-2-yl}amino)cyclohexanol
FORMUL      30T    C26 H27 N5 O3 S1

RESIDUE   30U     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H3
CONECT      O1     2 C5   C7
CONECT      C7     4 O1   C8   H5   H4
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  S1
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C8   C12  H9
CONECT      S1     4 C11  O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C14    3 C4   N1   N4
CONECT      N1     2 C14  C15
CONECT      C15    3 N1   N2   N3
CONECT      N2     2 C3   C15
CONECT      N3     3 C15  H10  H11
CONECT      N4     3 C14  H12  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H5     1 C7
CONECT      H4     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      O4     2 S1   H14
CONECT      H14    1 O4
END   
HET    30U             38
HETNAM     30U 4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfo
HETNAM   2 30U nic acid
FORMUL      30U    C15 H14 N4 O4 S1

RESIDUE   30V     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB1
CONECT      SG     2 CB   SE
CONECT      SE     2 SG   C06
CONECT      C06    3 SE   C07  C20
CONECT      C07    3 C06  C08  C17
CONECT      C08    3 C07  N09  O16
CONECT      N09    3 C08  H7   H8
CONECT      O16    1 C08
CONECT      C17    3 C07  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C06  C19  H12
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H7     1 N09
CONECT      H8     1 N09
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    30V             29
HETNAM     30V S-[(2-carbamoylphenyl)selanyl]-L-cysteine
FORMUL      30V    C10 H12 N2 O3 S1 Se1

RESIDUE   30W     24
CONECT      C4     3 N3   C4A  O4
CONECT      C6     3 C7   C9   N5
CONECT      C11    4 C10  H1   H2   H3
CONECT      C7     3 C6   N8   H4
CONECT      C9     3 C6   H5   O9
CONECT      C10    3 C11  N2   O10
CONECT      N1     2 C2   C8A
CONECT      N2     3 C10  C2   H8
CONECT      N3     3 C4   C2   H9
CONECT      O10    1 C10
CONECT      C2     3 N1   N2   N3
CONECT      C8A    3 N1   N8   C4A
CONECT      N8     2 C7   C8A
CONECT      N5     2 C6   C4A
CONECT      C4A    3 C4   C8A  N5
CONECT      O4     1 C4
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H8     1 N2
CONECT      H9     1 N3
CONECT      O9     1 C9
END   
HET    30W             24
HETSYN     30W Acetyl 6-formylpterin
HETNAM     30W N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide
FORMUL      30W    C9 H7 N5 O3

RESIDUE   30X     40
CONECT      C10    3 C9   C11  H10
CONECT      C13    2 C12  N14
CONECT      C15    3 C16  C17  C12
CONECT      C16    3 C15  C9   H16
CONECT      C17    4 C15  F18  F19  F20
CONECT      C24    4 N23  H24 H24A H24B
CONECT      C25    4 N23  H25 H25A H25B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   C21  H2
CONECT      N3     3 C2   C4   C9
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   F6   F7   F8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      F8     1 C5
CONECT      C9     3 C10  C16  N3
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C15  C11
CONECT      N14    1 C13
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      C21    3 C2   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C24  C25  C21
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H11    1 C11
END   
HET    30X             40
HETNAM     30X N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N
HETNAM   2 30X ~2~-(2,2,2-trifluoroethyl)-L-alaninamide
FORMUL      30X    C15 H15 F6 N3 O1

RESIDUE   30Z     44
CONECT      O25    2 C19  H25
CONECT      C19    3 O25  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  O23  C21
CONECT      O23    2 C20  H23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C18  C22  C15
CONECT      C15    4 C17  C14 H151 H152
CONECT      C14    4 C15  C16  C12  H14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C3  H111 H112
CONECT      C3     3 C11  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O9   C6
CONECT      O9     2 C5   H9
CONECT      C6     3 C5   C1   O7
CONECT      C1     3 C2   C6   H1
CONECT      O7     2 C6   H7
CONECT      H25    1 O25
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H9     1 O9
CONECT      H7     1 O7
END   
HET    30Z             44
HETNAM     30Z 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTY
HETNAM   2 30Z L]BENZENE-1,2-DIOL
FORMUL      30Z    C18 H22 O4

RESIDUE   310     58
CONECT      C23    3 C22  C24  H23
CONECT      C22    3 C23  C27  C18
CONECT      C21    3 N2   N3   N4
CONECT      C20    3 C19  O3   N2
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C27    3 C22  C26  CL1
CONECT      C18    3 C22  C17  N1
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C7   C5   O2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C15    3 C12  C16  N1
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      O1     1 C2
CONECT      C8     3 C7   C3   H8
CONECT      O2     2 C6   C9
CONECT      C9     3 C10  C14  O2
CONECT      N1     3 C18  C15  C19
CONECT      C19    4 C20  N1   H19 H19A
CONECT      O3     1 C20
CONECT      N2     3 C21  C20  HN2
CONECT      N3     2 C21  HN3
CONECT      N4     3 C21  HN4 HN4A
CONECT      C25    3 C24  C26  H25
CONECT      CL1    1 C27
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H25    1 C25
END   
HET    310             58
HETNAM     310 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylp
HETNAM   2 310 henoxy)phenyl]pyrrol-1-yl]ethanamide
FORMUL      310    C27 H23 Cl1 N4 O3

RESIDUE   311     47
CONECT      C13    4 C20  N22  H13 H13A
CONECT      C18    3 C9   C14  F24
CONECT      C17    3 C19  C6   N21
CONECT      C16    3 C15  C5   N21
CONECT      C15    3 C16  C8   C9
CONECT      C19    3 C17  N22  O23
CONECT      C20    4 C13  C11  C2   C3
CONECT      C11    4 C20  C10  H11 H11A
CONECT      C12    4 C10  N22  H12 H12A
CONECT      C1     4 C14  H1   H1A  H1B
CONECT      C2     4 C20  H2   H2A  H2B
CONECT      C3     4 C20  H3   H3A  H3B
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C16  C4   H5
CONECT      C6     3 C17  C4   H6
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C15  C7   H8
CONECT      C9     3 C18  C15  H9
CONECT      C10    4 C11  C12  H10 H10A
CONECT      C14    3 C18  C1   C7
CONECT      N21    2 C17  C16
CONECT      N22    3 C13  C19  C12
CONECT      O23    1 C19
CONECT      F24    1 C18
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    311             47
HETNAM     311 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl
HETNAM   2 311 )pyridin-2-yl)methanone
FORMUL      311    C20 H23 F1 N2 O1

RESIDUE   312     55
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  O2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O2B    2 C2B  CME
CONECT      CME    4 O2B HME1 HME2 HME3
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
END   
HET    312             55
HETSYN     312 CRA_17312
HETNAM     312 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-
HETNAM   2 312 METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      312    C25 H20 N4 O6 2-

RESIDUE   313     17
CONECT      O3     2 C2   HO3
CONECT      C2     3 O3   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   S5   H4   H4A
CONECT      S5     4 C4   C7   C6   HS5
CONECT      C7     4 S5   H7   H7A  H7B
CONECT      C6     4 S5   H6   H6A  H6B
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HS5    1 S5
END   
HET    313             17
HETNAM     313 (dimethyl-lambda~4~-sulfanyl)acetic acid
FORMUL      313    C4 H10 O2 S1

RESIDUE   314     89
CONECT      F1     1 C21
CONECT      F2     1 C23
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 C2   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      C8     4 N1   C12  H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C15    3 C4   O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C16  HN2
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16  O3   C25  H17
CONECT      O3     2 C17  HO3
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 F2   C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C17  C26  N3   H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  C30  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  N3   H29 H29A
CONECT      N3     3 C25  C29  HN3
CONECT      C30    4 C27  C31  H30 H30A
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HN3    1 N3
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    314             89
HETNAM     314 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-d
HETNAM   2 314 ifluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylben
HETNAM   3 314 zene-1,3-dicarboxamide
FORMUL      314    C36 H45 F2 N3 O3

RESIDUE   315     59
CONECT      C1     4 C2   C8   C33  H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     3 C2   N4   O5
CONECT      N4     3 C3   C11  C14
CONECT      O5     1 C3
CONECT      N6     3 C2   HN6 HN6A
CONECT      C8     4 C1   C23  H8   H8A
CONECT      C11    4 N4   C12  H11 H11A
CONECT      C12    4 C11  C13  F21  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N4   C13  H14 H14A
CONECT      F21    1 C12
CONECT      C23    4 C8   C26  C27  H23
CONECT      C26    4 C23  C27  H26 H26A
CONECT      C27    4 C23  C26  H27 H27A
CONECT      C33    4 C1   N35  O38  H25
CONECT      N35    3 C33  C36 H261
CONECT      C36    4 N35  N37  C39 H271
CONECT      N37    3 C36  O38  H28
CONECT      O38    2 C33  N37
CONECT      C39    3 C36  C40  C44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  S49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C39  C43  F48
CONECT      F48    1 C44
CONECT      S49    4 C42  O50  O51  C52
CONECT      O50    1 S49
CONECT      O51    1 S49
CONECT      C52    4 S49  H52 H52A H52B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H25    1 C33
CONECT     H261    1 N35
CONECT     H271    1 C36
CONECT      H28    1 N37
END   
HET    315             59
HETNAM     315 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methyls
HETNAM   2 315 ulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-flu
HETNAM   3 315 oropyrrolidin-1-yl]-1-oxobutan-2-amine
FORMUL      315    C20 H28 F2 N4 O4 S1

RESIDUE   316     87
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 C2   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      C8     4 N1   C12  H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C15    3 C4   O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C16  HN2
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16  O3   C25  H17
CONECT      O3     2 C17  HO3
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  F1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F2
CONECT      C24    3 C19  C23  H24
CONECT      F1     1 C21
CONECT      F2     1 C23
CONECT      C25    4 C17  C26  N3   H25
CONECT      C26    3 C25  N4   O4
CONECT      N4     3 C26  C28  C27
CONECT      C28    4 N4   C29  H28 H28A
CONECT      C29    4 C28  N3   H29 H29A
CONECT      N3     3 C25  C29  HN3
CONECT      O4     1 C26
CONECT      C27    4 N4   C31  H27 H27A
CONECT      C31    3 C27  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    316             87
HETNAM     316 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,
HETNAM   2 316 5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropyl
HETNAM   3 316 benzene-1,3-dicarboxamide
FORMUL      316    C35 H42 F2 N4 O4

RESIDUE   317     55
CONECT      C1     4 C2   C7   C26  H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     3 C2   C4   F5
CONECT      C4     3 C3   C8   C11
CONECT      F5     1 C3
CONECT      N6     3 C2   HN6 HN6A
CONECT      C7     4 C1   C18  H7   H7A
CONECT      C8     4 C4   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C4   C10  H11 H11A
CONECT      C18    4 C7   C19  C20  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C18  C19  H20 H20A
CONECT      C26    3 C1   N27  O30
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  C31
CONECT      N29    2 C28  O30
CONECT      O30    2 C26  N29
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  S40
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35 CL47
CONECT      S40    4 C34  O41  O42  C43
CONECT      O41    1 S40
CONECT      O42    1 S40
CONECT      C43    4 S40  H43 H43A H43B
CONECT     CL47    1 C36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    317             55
HETNAM     317 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-
HETNAM   2 317 oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluo
HETNAM   3 317 robutan-2-amine
FORMUL      317    C21 H25 Cl1 F1 N3 O3 S1

RESIDUE   318     84
CONECT      F1     1 C19
CONECT      F2     1 C17
CONECT      N1     3 C1   C7   HN1
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   HO1
CONECT      C3     4 C2   N2   C5   H3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   N3   H4   H4A
CONECT      N3     3 C4   C5   C8
CONECT      C5     3 C3   N3   O2
CONECT      C6     4 C1   C15  H6   H6A
CONECT      C7     3 N1   O3   C21
CONECT      O2     1 C5
CONECT      C8     4 N3   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C6   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 F2   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 F1   C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      O3     1 C7
CONECT      C21    3 C7   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    3 C23  O4   N4
CONECT      O4     1 C28
CONECT      N4     3 C28  C29  C32
CONECT      C29    4 N4   C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 N4   C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    318             84
HETNAM     318 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-
HETNAM   2 318 (3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipro
HETNAM   3 318 pylbenzene-1,3-dicarboxamide
FORMUL      318    C34 H40 F2 N4 O4

RESIDUE   319     45
CONECT      C1     3 C5   C11  H1
CONECT      C2     3 C6   C11  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C1   C15  H5
CONECT      C6     3 C2   C15  H6
CONECT      C7     3 C10  C14  H7
CONECT      C8     3 C12  C16  H8
CONECT      C9     3 C14  C17  H9
CONECT      C10    3 C7   N21  H10
CONECT      C11    3 C1   C2   C20
CONECT      C12    3 C3   C8   N23
CONECT      C13    3 C4   C16  O27
CONECT      C14    3 C7   C9   O27
CONECT      C15    3 C5   C6   F28
CONECT      C16    3 C8   C13  F29
CONECT      C17    3 C9   N21  N22
CONECT      C18    3 C20  N24  O25
CONECT      C19    3 N23  N24  O26
CONECT      C20    4 C11  C18  H20 H20A
CONECT      N21    2 C10  C17
CONECT      N22    3 C17 HN22 HN2A
CONECT      N23    3 C12  C19 HN23
CONECT      N24    3 C18  C19 HN24
CONECT      O25    1 C18
CONECT      O26    1 C19
CONECT      O27    2 C13  C14
CONECT      F28    1 C15
CONECT      F29    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN23    1 N23
CONECT     HN24    1 N24
END   
HET    319             45
HETNAM     319 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamo
HETNAM   2 319 yl)-2-(4-fluorophenyl)acetamide
FORMUL      319    C20 H16 F2 N4 O3

RESIDUE   31A     52
CONECT      O1     1 C9
CONECT      C9     3 O1   N1   C10
CONECT      N1     3 C9   C    H1
CONECT      C      3 N1   C1   N
CONECT      C1     4 C    C2  H11C H12C
CONECT      C2     3 C1   C8   C3
CONECT      C8     3 C2   C6   H8
CONECT      C6     3 C8   O    C5
CONECT      O      2 C6   C7
CONECT      C7     4 O   H71C H72C H73C
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N      2 C    H
CONECT      C10    3 C9   C20  C11
CONECT      C20    3 C10  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C11  H17
CONECT      C11    3 C10  C17  O2
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   C16  C13  H12
CONECT      C16    4 C12  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C14  H2
CONECT      C14    4 N2   C13 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT      H1     1 N1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H      1 N
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H2     1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    31A             52
HETNAM     31A N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy
HETNAM   2 31A -benzamide
FORMUL      31A    C21 H25 N3 O3

RESIDUE   31B     91
CONECT      O13    1 C21
CONECT      C21    3 O13  C22  O12
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H1
CONECT      C26    3 C27  C25  H2
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C25  C23  H4
CONECT      C23    3 C22  C24  H5
CONECT      O12    2 C21  C20
CONECT      C20    4 O12  C19  H6   H7
CONECT      C19    4 C20  N6   H8   H9
CONECT      N6     3 C19  C18  H10
CONECT      C18    3 N6   O11  C17
CONECT      O11    1 C18
CONECT      C17    4 C18  C16  H11  H12
CONECT      C16    4 C17  N5   H13  H14
CONECT      N5     3 C16  C15  H15
CONECT      C15    3 N5   O10  C14
CONECT      O10    1 C15
CONECT      C14    4 C15  O9   C1   H16
CONECT      O9     2 C14  H17
CONECT      C1     4 C14  C    C2   C3
CONECT      C      4 C1   H18  H19  H20
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   O    H24  H25
CONECT      O      2 C3   P
CONECT      P      4 O    O1   O2   O3
CONECT      O1     2 P    H26
CONECT      O2     1 P
CONECT      O3     2 P    P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   H27
CONECT      C4     4 C5   O6   H28  H29
CONECT      C5     4 C4   C13  O8   H30
CONECT      C13    4 C5   C12  O14  H31
CONECT      O8     2 C5   C6
CONECT      C12    4 C13  O7   C6   H32
CONECT      O7     2 C12  H33
CONECT      C6     4 O8   C12  C7   H34
CONECT      O6     2 P1   C4
CONECT      C7     3 C6   N4   N
CONECT      N4     3 C7   C11  H35
CONECT      C11    3 N4   C8   N3
CONECT      C8     3 C11  N    C9
CONECT      N      2 C7   C8
CONECT      N3     2 C11  C10
CONECT      C10    3 N3   N2   H37
CONECT      N2     2 C10  C9
CONECT      C9     3 C8   N2   N1
CONECT      N1     3 C9   H38  H39
CONECT      O14    2 C13  H40
CONECT      H1     1 C27
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 N6
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 N5
CONECT      H16    1 C14
CONECT      H17    1 O9
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C3
xxCONECT      H26    1 O1
xxCONECT      H27    1 O5
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C5
CONECT      H31    1 C13
CONECT      H32    1 C12
CONECT      H33    1 O7
CONECT      H34    1 C6
CONECT      H35    1 N4
CONECT      H37    1 C10
CONECT      H38    1 N1
CONECT      H39    1 N1
CONECT      H40    1 O14
END   
HET    31B             91
HETSYN     31B benzoyl-OdCoA
HETNAM     31B benzoyl-oxydephosphocoenzyme A
FORMUL      31B    C28 H39 N7 O15 P2

RESIDUE   31D     55
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  CBA  CBB  CAV
CONECT      CBA    4 CAY  H4   H5   H6
CONECT      CBB    4 CAY  H7   H8   H9
CONECT      CAV    3 CAY  CAW  CAU
CONECT      CAW    3 CAV  CAX  H10
CONECT      CAX    3 CAW  CAR  H11
CONECT      CAU    3 CAV  CAT  H12
CONECT      CAT    3 CAU  CAR  H13
CONECT      CAR    3 CAX  CAT  CAQ
CONECT      CAQ    3 CAR  OAS  NAP
CONECT      OAS    1 CAQ
CONECT      NAP    3 CAQ  CAD  H14
CONECT      CAD    3 NAP  CAC  CAE
CONECT      CAC    3 CAD  CAB  H15
CONECT      CAB    3 CAC  CAA  H16
CONECT      CAA    3 CAB  CAF  H17
CONECT      CAF    3 CAA  CAE  H18
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAG    3 CAE  OAI  NAH
CONECT      OAI    1 CAG
CONECT      NAH    3 CAG  CAJ  H19
CONECT      CAJ    3 NAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H20
CONECT      CAL    3 CAK  CAM  H21
CONECT      CAM    3 CAL  CBC  CAN
CONECT      CBC    3 CAM  OBE  OBD
CONECT      OBE    2 CBC  H22
CONECT      OBD    1 CBC
CONECT      CAN    3 CAM  CAO  H23
CONECT      CAO    3 CAJ  CAN  H24
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 CBA
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CAW
CONECT      H11    1 CAX
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 NAP
CONECT      H15    1 CAC
CONECT      H16    1 CAB
CONECT      H17    1 CAA
CONECT      H18    1 CAF
CONECT      H19    1 NAH
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 OBE
CONECT      H23    1 CAN
CONECT      H24    1 CAO
END   
HET    31D             55
HETNAM     31D 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic
HETNAM   2 31D  acid
FORMUL      31D    C25 H24 N2 O4

RESIDUE   31E     16
CONECT      CAI    3 SAB  NAG  H1
CONECT      SAB    2 CAI  H2
CONECT      NAG    2 CAI  CAF
CONECT      CAF    4 NAG  CAJ  H3   H4
CONECT      CAJ    3 CAF  OAH  CAE
CONECT      OAH    2 CAJ  CAD
CONECT      CAD    3 OAH  CAC  H5
CONECT      CAC    3 CAD  CAE  H6
CONECT      CAE    3 CAJ  CAC  H7
CONECT      H1     1 CAI
CONECT      H2     1 SAB
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAD
CONECT      H6     1 CAC
CONECT      H7     1 CAE
END   
HET    31E             16
HETNAM     31E (Z)-[(furan-2-ylmethyl)imino]methanethiol
FORMUL      31E    C6 H7 N1 O1 S1

RESIDUE   31F     32
CONECT      OAB    1 S
CONECT      OAD    1 S
CONECT      CAE    3 CAF  CAJ  S
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAK    3 CAH  N1   N
CONECT      CAT    3 CAS  CAO  N
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  N1   OAN
CONECT      N10    3 S   H101 H102
CONECT      N1     3 CAK  CAM  H1
CONECT      OAN    1 CAM
CONECT      N      2 CAK  CAT
CONECT      S      4 OAB  OAD  CAE  N10
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      H1     1 N1
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    31F             32
HETNAM     31F 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamid
HETNAM   2 31F e
FORMUL      31F    C14 H11 N3 O3 S1

RESIDUE   31G     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C1   C5   H4
CONECT      S1     4 C5   O1   O2   O4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     4 C3   O3   H6   H5
CONECT      O3     2 C7   C8
CONECT      C8     3 O3   C9   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N1   N4
CONECT      N1     2 C14  C15
CONECT      C15    3 N1   N2   N3
CONECT      N2     2 C12  C15
CONECT      N3     3 C15  H11  H10
CONECT      N4     3 C14  H12  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H11    1 N3
CONECT      H10    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      O4     2 S1   H14
CONECT      H14    1 O4
END   
HET    31G             38
HETNAM     31G 3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfo
HETNAM   2 31G nic acid
FORMUL      31G    C15 H14 N4 O4 S1

RESIDUE   31H     57
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C   HN3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      C      3 N3'  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CN   HN
CONECT      CN     3 N    OCN  HCN
CONECT      OCN    1 CN
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG3  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
xxCONECT     HOP2    1 OP2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HCN    1 CN
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    31H             57
HETNAM     31H 3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(
HETNAM   2 31H dihydrogen phosphate)
FORMUL      31H    C16 H24 N7 O8 P1 S1

RESIDUE   31I     66
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H1
CONECT      C25    3 C19  C26  C24
CONECT      C26    3 C25  C27  H2
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C24  H5
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 N17  C24  C11  H6
CONECT      C11    4 C20  C08  C01  H7
CONECT      C08    4 C11  H8   H9   H10
CONECT      C01    4 C11  H11  H12  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H16  H17  H18
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H19  H20  H21
CONECT      C06    3 C07  C05  H22
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H23  H24
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H25
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H26  H27
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H28  H29
CONECT      C31    3 C13  C05  H30
CONECT      H1     1 C19
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 C20
CONECT      H7     1 C11
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C06
CONECT      H23    1 C04
CONECT      H24    1 C04
CONECT      H25    1 C32
CONECT      H26    1 N35
CONECT      H27    1 N35
CONECT      H28    1 N01
CONECT      H29    1 N01
CONECT      H30    1 C31
END   
HET    31I             66
HETSYN     31I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 31I thoxyphenyl)-1-(1-isopropylphthalazin-2(1H)-yl)prop-2-e
HETSYN   3 31I n-1-one
HETNAM     31I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 31I hoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]
HETNAM   3 31I prop-2-en -1-one
FORMUL      31I    C27 H30 N6 O3

RESIDUE   31J     45
CONECT      C21    3 C11  C18  O22
CONECT      C23    3 C08  O22  O24
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  H4   H5
CONECT      C04    4 C03  O05  H6   H7
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    3 C23  C07  C09
CONECT      C09    3 C08  C10  C11
CONECT      C10    4 C09  H12  H13  H14
CONECT      C11    3 C21  C09  C12
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  O14  C16
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H16  H17  H18
CONECT      C16    3 C13  O17  C18
CONECT      O17    2 C16  H19
CONECT      C18    3 C21  C16  C19
CONECT      C19    4 C18  H20  H21  H22
CONECT      O22    2 C21  C23
CONECT      O24    1 C23
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 O17
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
END   
HET    31J             45
HETNAM     31J 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-di
HETNAM   2 31J methyl-2H-chromen-2-one
FORMUL      31J    C17 H22 O6

RESIDUE   31K     40
CONECT      C22    3 C12  C21  H1
CONECT      C19    4 C18  O20  H2   H3
CONECT      C18    4 C19  N16  H4   H5
CONECT      C10    3 C09  C11  C12
CONECT      C13    3 C12  C14  H6
CONECT      C01    4 C03  H7   H8   H9
CONECT      C03    3 C01  C04  C11
CONECT      C04    3 C03  O05  C06
CONECT      O05    2 C04  H10
CONECT      C06    3 C04  O07  C09
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  H11  H12  H13
CONECT      C09    3 C10  C06  H14
CONECT      C11    3 C10  C03  H15
CONECT      C12    3 C22  C10  C13
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  N16  C21
CONECT      N16    3 C18  C15  C17
CONECT      C17    4 N16  H17  H18  H19
CONECT      O20    2 C19  C21
CONECT      C21    3 C22  C15  O20
CONECT      H1     1 C22
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C13
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 O05
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
END   
HET    31K             40
HETNAM     31K 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzo
HETNAM   2 31K xazin-7-yl)phenol
FORMUL      31K    C17 H19 N1 O3

RESIDUE   31L     43
CONECT      C10    3 C11  C12  C09
CONECT      C11    3 C10  C03  H1
CONECT      C12    3 C10  C13  C17
CONECT      C14    3 C15  C13  H2
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H3
CONECT      C20    4 C19  O21  H4   H5
CONECT      C22    4 C23  O21  H6   H7
CONECT      C23    4 C22  N18  H8   H9
CONECT      C01    4 C03  H10  H11  H12
CONECT      C03    3 C11  C01  C04
CONECT      C04    3 C03  O05  C06
CONECT      O05    2 C04  H13
CONECT      C06    3 C04  O07  C09
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  H14  H15  H16
CONECT      C09    3 C10  C06  H17
CONECT      C13    3 C12  C14  H18
CONECT      C17    3 C12  C16  H19
CONECT      N18    3 C15  C23  C19
CONECT      C19    4 C20  N18  H20  H21
CONECT      O21    2 C20  C22
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 O05
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C13
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
END   
HET    31L             43
HETNAM     31L 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
FORMUL      31L    C18 H21 N1 O3

RESIDUE   31M     75
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C    H3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5` H5''
CONECT      O5'    2 P    C5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      C      3 N3'  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CTM  H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CTM    3 N    OTM  CAM
CONECT      OTM    1 CTM
CONECT      CAM    4 CTM  NM   CBM  HAM
CONECT      NM     3 CAM HNM2 HNM1
CONECT      CBM    4 CAM  CGM HBM2 HBM3
CONECT      CGM    4 CBM  SDM HGM3 HGM2
CONECT      SDM    2 CGM  CEM
CONECT      CEM    4 SDM HEM1 HEM2 HEM3
xxCONECT     HOP2    1 OP2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 N3'
CONECT      H4'    1 C4'
CONECT      H5`    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HAM    1 CAM
CONECT     HNM2    1 NM
CONECT     HNM1    1 NM
CONECT     HBM2    1 CBM
CONECT     HBM3    1 CBM
CONECT     HGM3    1 CGM
CONECT     HGM2    1 CGM
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HEM3    1 CEM
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    31M             75
HETNAM     31M 3'-deoxy-3'-[(L-methionyl-L-phenylalanyl)amino]adenosin
HETNAM   2 31M e 5'-(dihydrogen phosphate)
FORMUL      31M    C24 H33 N8 O8 P1 S1

RESIDUE   31N     65
CONECT      C2     3 C3   C1   N5
CONECT      C3     3 C2   N    C8
CONECT      C7     3 F    C6   C8
CONECT      C9     4 C10  C8   H1   H2
CONECT      C10    4 C9   C11  O27  H3
CONECT      C11    4 C10  C12  O16  C17
CONECT      C12    4 C11  C13  H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C15    4 C14  O16  H8   H9
CONECT      C18    4 C14  C17  H10  H11
CONECT      N19    3 C20  C14  H27
CONECT      C20    4 N19  C21  H12  H28
CONECT      C21    3 C20  N22  C26
CONECT      C      3 C1   C4   H13
CONECT      F      1 C7
CONECT      N      2 C3   C4
CONECT      O      2 C4   C33
CONECT      C1     3 C2   C    H14
CONECT      C4     3 C    N    O
CONECT      N5     2 C2   C6
CONECT      C6     3 C7   N5   H15
CONECT      C8     3 C3   C7   C9
CONECT      C14    4 C13  C15  C18  N19
CONECT      O16    2 C11  C15
CONECT      C17    4 C11  C18  H16  H17
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  N28
CONECT      C24    3 C23  C25  O31
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C21  C25  H19
CONECT      O27    2 C10  H20
CONECT      N28    3 C23  C29  H21
CONECT      C29    3 N28  C30  O32
CONECT      C30    4 C29  O31  H22  H23
CONECT      O31    2 C24  C30
CONECT      O32    1 C29
CONECT      C33    4 O    H24  H25  H26
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C
CONECT      H14    1 C1
CONECT      H15    1 C6
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 O27
CONECT      H21    1 N28
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 N19
CONECT      H28    1 C20
END   
HET    31N             65
HETNAM     31N 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyr
HETNAM   2 31N idin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}
HETNAM   3 31N amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
FORMUL      31N    C26 H28 F1 N5 O5

RESIDUE   31O     51
CONECT      CAW    4 OAU  H1   H2   H3
CONECT      OAU    2 CAW  CAT
CONECT      CAT    3 OAU  OAV  CAS
CONECT      OAV    1 CAT
CONECT      CAS    4 CAT  CBD  CAI  H4
CONECT      CBD    4 CAS  H5   H6   H7
CONECT      CAI    4 CAS  NAH  CAJ  H8
CONECT      NAH    2 CAI  CAG
CONECT      CAJ    3 CAI  NAN  NAK
CONECT      NAN    2 CAJ  NAO
CONECT      NAO    2 NAN  CAP
CONECT      CAP    3 NAO  CAR  NAK
CONECT      CAR    4 CAP  H9   H10  H11
CONECT      NAK    3 CAJ  CAP  CAE
CONECT      CAE    3 NAK  CAF  CAD
CONECT      CAF    3 CAE  CAA  H12
CONECT      CAA    3 CAF  CAB  H13
CONECT      CAB    3 CAA  OAL  CAC
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  H14  H15  H16
CONECT      CAC    3 CAB  CAD  H17
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 NAH  CAD  CAQ
CONECT      CAQ    3 CAG  CAX  CBB
CONECT      CAX    3 CAQ  CAY  H18
CONECT      CAY    3 CAX  CAZ  H19
CONECT      CAZ    3 CAY  CL1  CBA
CONECT      CL1    1 CAZ
CONECT      CBA    3 CAZ  CBB  H20
CONECT      CBB    3 CAQ  CBA  H21
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAS
CONECT      H5     1 CBD
CONECT      H6     1 CBD
CONECT      H7     1 CBD
CONECT      H8     1 CAI
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAF
CONECT      H13    1 CAA
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAC
CONECT      H18    1 CAX
CONECT      H19    1 CAY
CONECT      H20    1 CBA
CONECT      H21    1 CBB
END   
HET    31O             51
HETNAM     31O methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-meth
HETNAM   2 31O yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pro
HETNAM   3 31O panoate
FORMUL      31O    C22 H21 Cl1 N4 O3

RESIDUE   31P     54
CONECT      CAW    4 OAU  H1   H2   H3
CONECT      OAU    2 CAW  CAT
CONECT      CAT    3 OAU  OAV  CAS
CONECT      OAV    1 CAT
CONECT      CAS    4 CAT  CBD  CAI  H4
CONECT      CBD    4 CAS  CBE  H5   H6
CONECT      CBE    4 CBD  H7   H8   H9
CONECT      CAI    4 CAS  NAH  CAJ  H10
CONECT      NAH    2 CAI  CAG
CONECT      CAJ    3 CAI  NAN  NAK
CONECT      NAN    2 CAJ  NAO
CONECT      NAO    2 NAN  CAP
CONECT      CAP    3 NAO  CAR  NAK
CONECT      CAR    4 CAP  H11  H12  H13
CONECT      NAK    3 CAJ  CAP  CAE
CONECT      CAE    3 NAK  CAF  CAD
CONECT      CAF    3 CAE  CAA  H14
CONECT      CAA    3 CAF  CAB  H15
CONECT      CAB    3 CAA  OAL  CAC
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  H16  H17  H18
CONECT      CAC    3 CAB  CAD  H19
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 NAH  CAD  CAQ
CONECT      CAQ    3 CAG  CAX  CBB
CONECT      CAX    3 CAQ  CAY  H20
CONECT      CAY    3 CAX  CAZ  H21
CONECT      CAZ    3 CAY  CL1  CBA
CONECT      CL1    1 CAZ
CONECT      CBA    3 CAZ  CBB  H22
CONECT      CBB    3 CAQ  CBA  H23
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAS
CONECT      H5     1 CBD
CONECT      H6     1 CBD
CONECT      H7     1 CBE
CONECT      H8     1 CBE
CONECT      H9     1 CBE
CONECT      H10    1 CAI
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAF
CONECT      H15    1 CAA
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAC
CONECT      H20    1 CAX
CONECT      H21    1 CAY
CONECT      H22    1 CBA
CONECT      H23    1 CBB
END   
HET    31P             54
HETNAM     31P methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-meth
HETNAM   2 31P yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]but
HETNAM   3 31P anoate
FORMUL      31P    C23 H23 Cl1 N4 O3

RESIDUE   31Q     28
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  C16
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  HG   C15
CONECT      HG     2 C07  SG
CONECT      SG     2 HG   CB
CONECT      CB     4 SG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H2   H
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C15    3 C07  C16  H11
CONECT      C16    3 C04  C15  H12
CONECT      H1     1 O03
CONECT      H4     1 C05
CONECT      H3     1 C06
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      H      1 N
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    31Q             28
HETNAM     31Q (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
FORMUL      31Q    C10 H11 Hg1 N1 O4 S1

RESIDUE   31R     37
CONECT      O11    1 C6
CONECT      C6     3 O11  O1   C5
CONECT      O1     2 C6   C2
CONECT      C2     3 O1   C7   C3
CONECT      C7     3 C2   C8   H1
CONECT      C8     3 C7   O12  C9
CONECT      O12    2 C8   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C13  C3
CONECT      C13    3 C4   C14  C18
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C13  C17  H8
CONECT      C3     3 C2   C4   C10
CONECT      C10    3 C3   C9   H9
CONECT      C9     3 C8   C10  C19
CONECT      C19    4 C9   C20  H10  H11
CONECT      C20    4 C19  C21  H12  H13
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H14
CONECT      O22    1 C21
CONECT      H1     1 C7
CONECT      H2     1 O12
CONECT      H3     1 C5
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C10
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 O23
END   
HET    31R             37
HETNAM     31R 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic a
HETNAM   2 31R cid
FORMUL      31R    C18 H14 O5

RESIDUE   31S     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL7
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C5
CONECT      C8     4 C2   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12 HO13
CONECT      O14    1 C12
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO13    1 O13
END   
HET    31S             45
HETSYN     31S PS315
HETNAM     31S (2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic a
HETNAM   2 31S cid
FORMUL      31S    C23 H19 Cl1 O2

RESIDUE   31T     44
CONECT      C8     3 C3   C7   H1
CONECT      C3     3 C8   O1   C4
CONECT      O1     2 C3   H2
CONECT      C4     3 C3   O9   N5
CONECT      O9     1 C4
CONECT      N5     3 C4   N6   H3
CONECT      N6     2 N5   C7
CONECT      C7     3 C8   N6   C10
CONECT      C10    4 C7   C11  H4   H5
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  H8
CONECT      O18    2 C13  H9
CONECT      C17    3 C12  C16  H10
CONECT      C16    3 C17  C15  C19
CONECT      C15    3 C14  C16  O22
CONECT      O22    2 C15  C21
CONECT      C21    3 O22  O23  C20
CONECT      O23    1 C21
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C16  C20  C24
CONECT      C24    3 C19  C25  C29
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C24  C28  H16
CONECT      H1     1 C8
CONECT      H2     1 O1
CONECT      H3     1 N5
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 O18
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C29
END   
HET    31T             44
HETNAM     31T 4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-y
HETNAM   2 31T l)ethyl]pyridazin-3(2H)-one
FORMUL      31T    C21 H16 N2 O5

RESIDUE   31U     55
CONECT      N5     3 C4   HN5 HN5A
CONECT      C4     4 N5   C33  C14  H4
CONECT      C33    4 C4   C17  H33 H33A
CONECT      C17    4 C33  C12  C49  H17
CONECT      C12    4 C17  H12 H12A H12B
CONECT      C49    4 C17  H49 H49A H49B
CONECT      C14    3 C4   O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C32
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C32  H3   H3A
CONECT      C32    4 N1   C3   H32 H32A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H4     1 C4
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    31U             55
HETNAM     31U D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
FORMUL      31U    C19 H29 N5 O2

RESIDUE   31V     63
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      N4     3 C10  N5   C16
CONECT      C5     3 C4   C    H3
CONECT      N6     3 C22  C1   C24
CONECT      C7     3 N    C6   H4
CONECT      C9     3 O    N3   C8
CONECT      C10    3 N4   C12  N3
CONECT      C11    3 C12  C13  N5
CONECT      C12    3 C10  C11  H5
CONECT      C13    4 C11  C15  C14  H6
CONECT      C15    4 C13  C14  H7   H8
CONECT      C18    3 C19  C17  H9
CONECT      C20    3 C21  C19  H10
CONECT      C21    3 C20  C16  H11
CONECT      C22    3 N6   N7   H12
CONECT      O      1 C9
CONECT      N3     3 C9   C10  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      N5     2 N4   C11
CONECT      C16    3 N4   C21  C17
CONECT      C19    3 C18  C20  H16
CONECT      C17    3 C18  C16  H17
CONECT      C8     4 C9   N    H18  H19
CONECT      N      3 C7   C8   N1
CONECT      N1     2 N    N2
CONECT      N2     2 N1   C6
CONECT      C6     3 C7   N2   C4
CONECT      C4     3 C3   C5   C6
CONECT      C      3 C5   O1   C1
CONECT      O1     2 C    C26
CONECT      C26    4 O1   H20  H21  H22
CONECT      C1     3 C2   N6   C
CONECT      C24    3 N6   C23  H23
CONECT      C23    3 C24  C25  N7
CONECT      C25    4 C23  H24  H25  H26
CONECT      N7     2 C22  C23
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C17
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
END   
HET    31V             63
HETNAM     31V N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-meth
HETNAM   2 31V oxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triaz
HETNAM   3 31V ol-1-yl}acetamide
FORMUL      31V    C27 H26 N8 O2

RESIDUE   31W     48
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C1   H3   H4
CONECT      C5     3 C13  C4   C6
CONECT      C7     3 C11  C6   C8
CONECT      C9     3 C10  N1   H5
CONECT      C10    3 C9   S    H6
CONECT      C11    3 C7   C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C5   C12  H9
CONECT      C15    3 C14  C16  H10
CONECT      C18    4 O    F2   F1   F
CONECT      C20    3 C14  C19  H11
CONECT      O1     1 C
CONECT      C      3 O1   N2   N
CONECT      N2     3 C    C14  H12
CONECT      C14    3 C15  C20  N2
CONECT      C19    3 C20  C17  H13
CONECT      C17    3 C19  O    C16
CONECT      O      2 C18  C17
CONECT      F2     1 C18
CONECT      F1     1 C18
CONECT      F      1 C18
CONECT      C16    3 C15  C17  H14
CONECT      N      3 C    C1   C4
CONECT      C1     4 C2   C3   N    H15
CONECT      C4     4 C5   N    H16  H17
CONECT      C6     3 C5   C7   H18
CONECT      C8     3 C7   S    N1
CONECT      S      2 C10  C8
CONECT      N1     2 C9   C8
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C20
CONECT      H12    1 N2
CONECT      H13    1 C19
CONECT      H14    1 C16
CONECT      H15    1 C1
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C6
END   
HET    31W             48
HETNAM     31W 1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trif
HETNAM   2 31W luoromethoxy)phenyl]urea
FORMUL      31W    C21 H18 F3 N3 O2 S1

RESIDUE   31X     52
CONECT      C2     3 C3   N2   O
CONECT      C3     3 C2   C8   C4
CONECT      C5     3 C6   C4   H1
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C11  N
CONECT      C10    3 C9   O2   O1
CONECT      C11    3 C9   C12  H3
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C12  N3   C14
CONECT      C15    3 C20  C14  C16
CONECT      C18    3 C17  C19  H4
CONECT      C20    3 C15  C19  H5
CONECT      C21    3 C22  C16  H6
CONECT      C22    3 C21  C23  H7
CONECT      O2     2 C10  H8
CONECT      O1     1 C10
CONECT      C26    3 C12  N    C25
CONECT      N      3 C9   C26  C
CONECT      C      4 N    C1   H9   H10
CONECT      C1     3 C    N2   N1
CONECT      N2     2 C2   C1
CONECT      C8     3 C3   C7   H11
CONECT      C6     3 C5   C7   H12
CONECT      C4     3 C3   C5   H13
CONECT      O      2 C2   N1
CONECT      N1     2 C1   O
CONECT      C25    3 C26  C24  H14
CONECT      C24    3 C25  N3   H15
CONECT      N3     2 C13  C24
CONECT      C14    3 C13  C15  C23
CONECT      C23    3 C22  C14  H16
CONECT      C16    3 C15  C21  C17
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 C18  C20  H18
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C11
CONECT      H4     1 C18
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 O2
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C8
CONECT      H12    1 C6
CONECT      H13    1 C4
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C23
CONECT      H17    1 C17
CONECT      H18    1 C19
END   
HET    31X             52
HETNAM     31X 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)m
HETNAM   2 31X ethyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
FORMUL      31X    C27 H18 N4 O3

RESIDUE   31Y     54
CONECT      C2     3 N    C1   C4
CONECT      C3     3 N1   N    H1
CONECT      N4     2 C9   C10
CONECT      C5     3 C6   C4   H2
CONECT      N6     3 C22  C19  C16
CONECT      C7     4 N3   C8   H3   H4
CONECT      C9     3 N4   C8   H5
CONECT      C10    3 N4   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C8   H8
CONECT      C13    3 C18  C14  N5
CONECT      C15    3 C16  C14  H9
CONECT      C18    3 C13  C17  H10
CONECT      C20    4 O    C19  H11  H12
CONECT      C21    4 C22  O    H13  H14
CONECT      C22    4 N6   C21  H15  H16
CONECT      O      2 C20  C21
CONECT      C19    4 N6   C20  H17  H18
CONECT      C16    3 N6   C15  C17
CONECT      C14    3 C13  C15  H19
CONECT      C17    3 C18  C16  H20
CONECT      N5     3 C13  C    H21
CONECT      C      3 N5   N1   C1
CONECT      N1     2 C3   C
CONECT      N      2 C2   C3
CONECT      C1     3 C2   C    N2
CONECT      N2     2 C1   C6
CONECT      C6     3 C5   N2   N3
CONECT      C4     3 C2   C5   H22
CONECT      N3     3 C7   C6   H23
CONECT      C8     3 C7   C9   C12
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C14
CONECT      H20    1 C17
CONECT      H21    1 N5
CONECT      H22    1 C4
CONECT      H23    1 N3
END   
HET    31Y             54
HETNAM     31Y N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethy
HETNAM   2 31Y l)pyrido[3,2-d]pyrimidine-4,6-diamine
FORMUL      31Y    C23 H23 N7 O1

RESIDUE   31Z     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N4   H4
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H5
CONECT      C8     3 C2   N7   O9
CONECT      O9     1 C8
CONECT      C10    4 N4   C11  C15  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  N14  H11  H12
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 C10  N14  H14  H15
CONECT      C16    4 N14  C17  H16  H17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C32
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C17  C21  F23
CONECT      F23    1 C22
CONECT      O24    2 C21  C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C28  C30  CL
CONECT      C30    3 C25  C29  H23
CONECT      CL     1 C29
CONECT      C32    3 C20  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C30
CONECT      H24    1 O34
END   
HET    31Z             57
HETNAM     31Z 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-d
HETNAM   2 31Z ioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methy
HETNAM   3 31Z l}benzoic acid
FORMUL      31Z    C24 H23 Cl1 F1 N3 O5

RESIDUE   320     47
CONECT      F31    1 C28
CONECT      C28    3 F31  C29  C27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C23  H26
CONECT      C23    3 C30  C26  C22
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    3 C22  O25  N20
CONECT      O25    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    3 N20  O24  N18
CONECT      O24    1 C19
CONECT      N18    3 C19  C14 HN18
CONECT      C14    3 N18  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F17  C11
CONECT      F17    1 C16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  O10
CONECT      O10    2 C11  C6
CONECT      C6     3 O10  C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   N9
CONECT      C1     3 C6   C2   C7
CONECT      N9     3 C2   C8   HN9
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C1   C8   H7
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN20    1 N20
CONECT     HN18    1 N18
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    320             47
HETNAM     320 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyr
HETNAM   2 320 idin-4-yloxy)phenyl]carbamoyl}acetamide
FORMUL      320    C22 H16 F2 N4 O3

RESIDUE   321     59
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C19  N26
CONECT      O30    1 S35
CONECT      C19    4 S35  H19 H19A H19B
CONECT      N26    3 S35  C8  HN26
CONECT      C8     3 N26  C3   C5
CONECT      C3     3 C8   C2   H3
CONECT      C5     3 C8   C9   H5
CONECT      C9     3 C5   S34  C7
CONECT      S34    4 C9   O28  O29  C11
CONECT      O28    1 S34
CONECT      O29    1 S34
CONECT      C11    4 S34  C14  H11 H11A
CONECT      C14    3 C11  N24  C13
CONECT      N24    2 C14  C7
CONECT      C7     3 C9   N24  C2
CONECT      C2     3 C3   C7   H2
CONECT      C13    3 C14  C15  C16
CONECT      C15    3 C13  O32  C12
CONECT      O32    2 C15 HO32
CONECT      C16    3 C13  O27  N25
CONECT      O27    1 C16
CONECT      N25    3 C16  C21  N23
CONECT      C21    4 N25  C20  H21 H21A
CONECT      C20    4 C21  C22  H20 H20A
CONECT      C22    4 C20  C18  C17  H22
CONECT      C18    4 C22  H18 H18A H18B
CONECT      C17    4 C22  H17 H17A H17B
CONECT      N23    2 N25  C12
CONECT      C12    3 C15  N23  C10
CONECT      C10    3 C12  C4   S33
CONECT      C4     3 C10  C1   H4
CONECT      S33    2 C10  C6
CONECT      C6     3 S33  C1   H6
CONECT      C1     3 C4   C6   H1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN26    1 N26
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT     HO32    1 O32
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    321             59
HETNAM     321 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl
HETNAM   2 321 -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothi
HETNAM   3 321 azin-7-yl}methanesulfonamide
FORMUL      321    C22 H24 N4 O6 S3

RESIDUE   322     37
CONECT      C10    3 C9   O2   O3
CONECT      C8     3 N1   S1   S2
CONECT      C9     4 C10  N1   H9   H9A
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C3     3 C4   O1   C14
CONECT      C2     4 C1   O1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C7     4 C6   S1   C11  H7
CONECT      BR1    1 C12
CONECT      BR2    1 C13
CONECT      N1     3 C8   C9   C11
CONECT      S1     2 C8   C7
CONECT      O1     2 C3   C2
CONECT      C11    3 C7   N1   O4
CONECT      C12    3 C5   BR1  C13
CONECT      C13    3 BR2  C12  C14
CONECT      C14    3 C3   C13  O5
CONECT      O2     1 C10
CONECT      S2     1 C8
CONECT      O3     2 C10  HO3
CONECT      O4     1 C11
CONECT      O5     2 C14  HO5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    322             37
HETNAM     322 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-
HETNAM   2 322 thioxo-1,3-thiazolidin-3-yl]acetic acid
FORMUL      322    C14 H13 Br2 N1 O5 S2

RESIDUE   323     53
CONECT      C1     3 C18  C2   C5
CONECT      O1     2 C3   C4
CONECT      N1     3 C12  C16  C17
CONECT      C10    3 C11  C2   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C11  C13
CONECT      C13    3 C12  C3   H13
CONECT      C14    4 N2  H114 H214 H314
CONECT      C15    4 N2  H115 H215 H315
CONECT      C16    4 N1  H116 H216 H316
CONECT      C17    4 N1  H117 H217 H317
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      O2     1 C24
CONECT      N2     3 C14  C15  C7
CONECT      C2     3 C1   C10  C3
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 O2   C23  O3
CONECT      C25    3 C21  O4   H25
CONECT      O3     1 C24
CONECT      C3     3 O1   C13  C2
CONECT      O4     1 C25
CONECT      C4     3 O1   C5   C6
CONECT      C5     3 C1   C4   C9
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H314    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H315    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    323             53
HETSYN     323 5-Carboxy-N,N'-tetramethyl rhodamine
HETNAM     323 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benz
HETNAM   2 323 oate
FORMUL      323    C25 H22 N2 O4

RESIDUE   324     41
CONECT      O24    1 S22
CONECT      S22    4 O24  O23  C25  N21
CONECT      O23    1 S22
CONECT      C25    4 S22  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      N21    3 S22  C17 HN21
CONECT      C17    3 N21  C18  C16
CONECT      C18    3 C17  F20  C13
CONECT      F20    1 C18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  F19  C13
CONECT      F19    1 C14
CONECT      C13    3 C18  C14  C11
CONECT      C11    3 C13  O12  C9
CONECT      O12    1 C11
CONECT      C9     3 C11  C8   C2
CONECT      C8     3 C9   N7   H8
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   N7   N4
CONECT      N7     3 C8   C3   H14
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5  CL10
CONECT     CL10    1 C6
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN21    1 N21
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H14    1 N7
END   
HET    324             41
HETNAM     324 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]
HETNAM   2 324 -2,4-difluorophenyl}propane-1-sulfonamide
FORMUL      324    C17 H14 Cl1 F2 N3 O3 S1

RESIDUE   325     47
CONECT      O30    1 C16
CONECT      C16    3 O30  C17  C13
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  F28  C21
CONECT      F28    1 C22
CONECT      C21    3 C22  N23  C20
CONECT      N23    3 C21  S24 HN23
CONECT      S24    4 N23  C26  O27  O25
CONECT      C26    4 S24  C31  H26 H26A
CONECT      C31    4 C26  H31 H31A H31B
CONECT      O27    1 S24
CONECT      O25    1 S24
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  F29
CONECT      F29    1 C18
CONECT      C13    3 C16  C11  C14
CONECT      C11    3 C13  C12  C10
CONECT      C12    3 C11  C7   H12
CONECT      C10    3 C11  N15  N9
CONECT      N15    3 C10  C14  H16
CONECT      C14    3 C13  N15  H14
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C12  C8   C6
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H16    1 N15
END   
HET    325             47
HETSYN     325 PLX3203
HETNAM     325 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyr
HETNAM   2 325 idin-3-yl)carbonyl]phenyl}ethanesulfonamide
FORMUL      325    C21 H16 F2 N4 O3 S1

RESIDUE   326     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C1   C5   C17
CONECT      S7     4 C2   O8   O9   O10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      O10    2 S7   H10
CONECT      N11    3 C5   N12  C15
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 N11  C14  O17
CONECT      C17    4 C6  H171 H172 H173
CONECT      O17    2 C15  H17
CONECT      N19    2 N20  C25
CONECT      N20    2 C14  N19
CONECT      C21    4 C13 H211 H212 H213
CONECT      O22    2 C23  H22
CONECT      C23    3 O22  C24  O26
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 N19  C24  C30
CONECT      O26    1 C23
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  S31
CONECT      C30    3 C25  C29  H30
CONECT      S31    4 C29  O32  O33  O34
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      O34    2 S31  H34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 O10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 O22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H34    1 O34
END   
HET    326             49
HETSYN     326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PY
HETSYN   2 326 RAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
HETNAM     326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1
HETNAM   2 326 H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID
FORMUL      326    C18 H16 N4 O9 S2

RESIDUE   327     28
CONECT      C1     4 C7   C8   N1   H1
CONECT      C2     3 N1   N2   C4
CONECT      C3     3 C4   C6   O1
CONECT      C7     4 C1   O1   H7   H7A
CONECT      C8     4 C1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N1     3 C1   C2   HN1
CONECT      N2     2 C2   HN2
CONECT      C4     3 C2   C3   S1
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      O1     2 C3   C7
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    327             28
HETNAM     327 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-
HETNAM   2 327 5(2H)-imine
FORMUL      327    C10 H14 N2 O1 S1

RESIDUE   328     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     2 C3   N25
CONECT      C9     4 O18  H9   H9A  H9B
CONECT      C10    4 C15  N11  H10 H10A
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  N17  H14
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    3 C6   N11  O8
CONECT      C19    3 C20  C24  O18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      C24    3 C19  C23  H24
CONECT      N25    1 C7
CONECT      C6     3 C1   C16  C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      N17    3 C14  C23 HN17
CONECT      N11    3 C10  C12  C16
CONECT      O8     1 C16
CONECT      O18    2 C9   C19
CONECT      C23    3 C24  N17  N22
CONECT      N22    2 C21  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HN17    1 N17
END   
HET    328             45
HETNAM     328 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carb
HETNAM   2 328 onyl)benzonitrile
FORMUL      328    C19 H20 N4 O2

RESIDUE   329     22
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   O1   C6
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   C8   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N1     2 C5   C8
CONECT      C5     3 N1   N2   C6
CONECT      N2     3 C5   HN2 HN2A
CONECT      C6     3 C2   C5   S1
CONECT      S1     2 C6   C7
CONECT      C7     3 C1   S1   H7
CONECT      C8     4 C3   N1   H8   H8A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    329             22
HETNAM     329 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-a
HETNAM   2 329 mine
FORMUL      329    C8 H10 N2 O1 S1

RESIDUE   32A     36
CONECT      C1     3 C2   C5   O1
CONECT      C2     3 C1   N1   O2
CONECT      C3     3 N2   N3   S1
CONECT      C4     3 C6   C8   O1
CONECT      C5     3 C1   C8   H5
CONECT      C6     2 C4   C7
CONECT      C7     2 C6   C9
CONECT      N1     3 C2   N2   HN1
CONECT      N2     3 C3   N1   HN2
CONECT      N3     3 C3   C10  HN3
CONECT      C9     4 C7   C11  H9   H9A
CONECT      C8     3 C4   C5   H8
CONECT      O2     1 C2
CONECT      C10    4 N3   H10 H10A H10B
CONECT      S1     1 C3
CONECT      O1     2 C1   C4
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    32A             36
HETNAM     32A 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazi
HETNAM   2 32A necarbothioamide
FORMUL      32A    C13 H17 N3 O2 S1

RESIDUE   32B     67
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   N23  H6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   C20
CONECT      C8     3 C7   C9   O12
CONECT      C9     3 C4   C8   O10
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  H9   H10  H11
CONECT      O12    2 C8   C13
CONECT      C13    3 O12  C14  C18
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C13  C17  H15
CONECT      CL     1 C17
CONECT      C20    3 C7   O21  O22
CONECT      O21    2 C20  H16
CONECT      O22    1 C20
CONECT      N23    3 C3   C24  C28
CONECT      C24    4 N23  C25  H18  H19
CONECT      C25    4 C24  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  N29  H24
CONECT      C28    4 N23  C27  H25  H26
CONECT      N29    3 C27  C30  C35
CONECT      C30    3 N29  C31  H27
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H28
CONECT      C35    3 N29  N34  O36
CONECT      O36    1 C35
CONECT      C37    4 C31  H29  H30  H31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 O21
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C30
CONECT      H28    1 N34
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
END   
HET    32B             67
HETNAM     32B 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-meth
HETNAM   2 32B yl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-
HETNAM   3 32B yl]propyl}benzoic acid
FORMUL      32B    C27 H30 Cl1 N3 O6

RESIDUE   32C     69
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N4   H4
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H5
CONECT      C8     3 C2   N7   O9
CONECT      O9     1 C8
CONECT      C10    4 N4   C11  C15  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  N14  H11  H12
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 C10  N14  H14  H15
CONECT      C16    4 N14  C17  C21  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    4 C17  C19  C20  H19
CONECT      C19    4 C18  H20  H21  H22
CONECT      C20    4 C18  H23  H24  H25
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H26
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C23  C25  C36
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C21  C25  F27
CONECT      F27    1 C26
CONECT      O28    2 C25  C29
CONECT      C29    3 O28  C30  C34
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  CL
CONECT      C34    3 C29  C33  H31
CONECT      C36    3 C24  O37  O38
CONECT      O37    1 C36
CONECT      O38    2 C36  H32
CONECT      CL     1 C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 O38
END   
HET    32C             69
HETNAM     32C 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3
HETNAM   2 32C -(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)pipe
HETNAM   3 32C ridin-1-yl]butyl}benzoic acid
FORMUL      32C    C28 H31 Cl1 F1 N3 O5

RESIDUE   32D     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H6
CONECT      F7     1 C5
CONECT      C8     3 C4   N9   N34
CONECT      N9     2 C8   C10
CONECT      C10    4 C3   N9   C11  C24
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      C24    3 C10  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  H30
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      N34    3 C8  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H30    1 C30
END   
HET    32D             48
HETNAM     32D (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-p
HETNAM   2 32D yrimidin-5-ylphenyl)-1H-isoindol-3-amine
FORMUL      32D    C24 H16 F3 N5

RESIDUE   32E     69
CONECT      C31    3 C30  C32  H1
CONECT      C23    3 C22  C24  H2
CONECT      C22    3 C23  C21  H3
CONECT      C30    3 C31  C29  H4
CONECT      C32    3 C31  C33  H5
CONECT      C34    3 C29  C33  H6
CONECT      C24    3 C23  C25  C36
CONECT      C21    3 C22  C26  C16
CONECT      C29    3 C30  C34  O28
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C21  C25  F27
CONECT      C33    3 C32  C34  CL
CONECT      C3     3 C2   N4   H7
CONECT      C2     3 C3   C8   C1
CONECT      C8     3 C2   N7   O9
CONECT      C5     3 N7   N4   O6
CONECT      C36    3 C24  O37  O38
CONECT      C12    4 C11  C13  H8   H9
CONECT      C11    4 C12  C10  H10  H11
CONECT      C13    4 C12  N14  H12  H13
CONECT      C15    4 C10  N14  H14  H15
CONECT      C10    4 C11  C15  N4   H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C19    4 C18  H20  H21  H22
CONECT      C20    4 C18  H23  H24  H25
CONECT      C17    4 C16  C18  H26  H27
CONECT      C16    4 C21  C17  N14  H28
CONECT      C18    4 C19  C20  C17  H29
CONECT      N7     3 C8   C5   H30
CONECT      N4     3 C3   C5   C10
CONECT      N14    3 C13  C15  C16
CONECT      O9     1 C8
CONECT      O6     1 C5
CONECT      O37    1 C36
CONECT      O38    2 C36  H32
CONECT      O28    2 C29  C25
CONECT      F27    1 C26
CONECT      CL     1 C33
CONECT      H1     1 C31
CONECT      H2     1 C23
CONECT      H3     1 C22
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C34
CONECT      H7     1 C3
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C10
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C16
CONECT      H29    1 C18
CONECT      H30    1 N7
CONECT      H32    1 O38
END   
HET    32E             69
HETNAM     32E 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3
HETNAM   2 32E -(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)pipe
HETNAM   3 32E ridin-1-yl]butyl}benzoic acid
FORMUL      32E    C28 H31 Cl1 F1 N3 O5

RESIDUE   32F     34
CONECT      O22    2 C20  H22
CONECT      C20    3 O22  O21  C18
CONECT      O21    1 C20
CONECT      C18    4 C20  O2  H181 H182
CONECT      C8     3 N11  N9   C5
CONECT      N11    3 C8   C10  H11
CONECT      C10    3 N11  O19  C12
CONECT      O19    1 C10
CONECT      C12    3 C10  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  N9
CONECT      N9     2 C8   C13
CONECT      C3     3 C2   C5   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C4   O2
CONECT      C4     3 C1   C6   H4
CONECT      O2     2 C18  C1
CONECT      C5     3 C8   C3   C6
CONECT      C6     3 C4   C5   H6
CONECT      H22    1 O22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 N11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    32F             34
HETNAM     32F 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethano
HETNAM   2 32F ic acid
FORMUL      32F    C16 H12 N2 O4

RESIDUE   32G     63
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAN
CONECT      OAB    1 CAX
CONECT      CAE    3 CAY  NBD  HAE
CONECT      CAF    4 CAG  CAH  HAF HAFA
CONECT      CAG    4 CAF  CAK  HAG HAGA
CONECT      CAH    4 CAF  CAL  HAH HAHA
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAK    4 CAG  CAY  HAK HAKA
CONECT      CAL    4 CAH  CBC  HAL HALA
CONECT      CAM    4 CAI  NBD  HAM HAMA
CONECT      CAN    4 N9   CAJ  HAN HANA
CONECT      CAO    4 SAW  CBF  HAO HAOA
CONECT      NAS    2 NAT  CAY
CONECT      NAT    2 NAS  NBD
CONECT      NAU    3 CAX  CBF HNAU
CONECT      NAV    3 CAX  CBG HNAV
CONECT      SAW    2 CAO  CBC
CONECT      CAX    3 OAB  NAU  NAV
CONECT      CAY    3 CAE  CAK  NAS
CONECT      CBC    4 CAL  SAW  CBG  HBC
CONECT      NBD    3 CAE  CAM  NAT
CONECT      CBF    4 CAO  NAU  CBG  HBF
CONECT      CBG    4 NAV  CBC  CBF  HBG
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT      HBC    1 CBC
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
END   
HET    32G             63
HETNAM     32G (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1
HETNAM   2 32G H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]
HETNAM   3 32G imidazol-2(3H)-one
FORMUL      32G    C21 H30 N10 O1 S1

RESIDUE   32H     27
CONECT      C4     3 C3   C5   H1
CONECT      N2     1 C14
CONECT      C7     3 C6   C13  C8
CONECT      C6     3 C7   C1   C5
CONECT      C9     3 C8   C10  O2
CONECT      C13    3 C7   S1   BR1
CONECT      C8     3 C7   C9   C12
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   BR2
CONECT      C5     3 C4   C6   H4
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  O1   N1
CONECT      O1     1 C11
CONECT      N1     3 C11  C12  H5
CONECT      C12    3 C8   N1   S1
CONECT      S1     2 C13  C12
CONECT      BR1    1 C13
CONECT      C14    2 N2   C10
CONECT      O2     2 C9   H6
CONECT      BR2    1 C3
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 N1
CONECT      H6     1 O2
END   
HET    32H             27
HETSYN     32H Br2-A769662core
HETNAM     32H 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydroth
HETNAM   2 32H ieno[2,3-b]pyridine-5-carbonitrile
FORMUL      32H    C14 H6 Br2 N2 O2 S1

RESIDUE   32I     55
CONECT      N1     3 C7   C6   C5
CONECT      O1     1 C11
CONECT      C11    3 O1   N3   C18
CONECT      N3     3 C11  C12  H1
CONECT      C12    3 N3   N5   N4
CONECT      N5     2 C12  H2
CONECT      N4     3 C12  H3   H4
CONECT      C18    3 C11  N8   C9
CONECT      N8     2 C18  C8
CONECT      C8     3 N8   C10  C7
CONECT      C10    3 C8   C13  C15
CONECT      C13    3 C10  N6   H5
CONECT      C15    3 C10  O3   N7
CONECT      O3     2 C15  C17
CONECT      C17    4 O3   H6   H7   H8
CONECT      N7     2 C15  C14
CONECT      C14    3 N7   N6   O2
CONECT      N6     2 C13  C14
CONECT      O2     2 C14  C16
CONECT      C16    4 O2   H9   H10  H11
CONECT      C9     3 C18  N2   N9
CONECT      N2     3 C9   H12  H13
CONECT      N9     2 C9   C7
CONECT      C7     3 N1   C8   N9
CONECT      C6     4 N1   C1   H14  H15
CONECT      C1     4 C6   C2   H16  H17
CONECT      C5     4 N1   C4   H18  H19
CONECT      C4     4 C5   C3   H20  H21
CONECT      C3     4 C4   C2   H22  H23
CONECT      C2     4 C1   C3   H24  H25
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N2
CONECT      H13    1 N2
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C2
END   
HET    32I             55
HETNAM     32I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimetho
HETNAM   2 32I xypyrimidin-5-yl)pyrazine-2-carboxamide
FORMUL      32I    C18 H25 N9 O3

RESIDUE   32J     38
CONECT      C4     3 C20  C3   C5
CONECT      N2     1 C20
CONECT      C7     3 C6   S1   CL1
CONECT      C6     3 C7   C8   C1
CONECT      C9     3 C8   C10  H1
CONECT      C13    3 C8   C12  H2
CONECT      C20    2 C4   N2
CONECT      C8     3 C6   C9   C13
CONECT      C18    3 C19  C17  H3
CONECT      C16    3 C15  C17  H4
CONECT      C19    3 C18  C14  O1
CONECT      C1     3 C6   C2   C5
CONECT      C2     3 C1   N1   S1
CONECT      N1     3 C2   C3   H5
CONECT      C3     3 C4   N1   O3
CONECT      C5     3 C4   C1   O2
CONECT      S1     2 C7   C2
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C19  C11  C15
CONECT      C15    3 C16  C14  H8
CONECT      C17    3 C18  C16  H9
CONECT      O1     2 C19  H10
CONECT      O2     2 C5   H11
CONECT      O3     1 C3
CONECT      CL1    1 C7
CONECT      H1     1 C9
CONECT      H2     1 C13
CONECT      H3     1 C18
CONECT      H4     1 C16
CONECT      H5     1 N1
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 O1
CONECT      H11    1 O2
END   
HET    32J             38
HETSYN     32J Cl-A769662
HETNAM     32J 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,
HETNAM   2 32J 7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
FORMUL      32J    C20 H11 Cl1 N2 O3 S1

RESIDUE   32K     61
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N4   H4
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H5
CONECT      C8     3 C2   N7   O9
CONECT      O9     1 C8
CONECT      C10    4 N4   C11  C15  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  N14  H11  H12
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 C10  N14  H14  H15
CONECT      C16    4 N14  C17  H16  H17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C33
CONECT      C21    3 C20  C22  O25
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H20  H21  H22
CONECT      O25    2 C21  C26
CONECT      C26    3 O25  C27  C31
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  C31  CL
CONECT      C31    3 C26  C30  H26
CONECT      CL     1 C30
CONECT      C33    3 C20  O34  O35
CONECT      O34    2 C33  H27
CONECT      O35    1 C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C31
CONECT      H27    1 O34
END   
HET    32K             61
HETNAM     32K 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-
HETNAM   2 32K dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]meth
HETNAM   3 32K yl}benzoic acid
FORMUL      32K    C25 H26 Cl1 N3 O6

RESIDUE   32L     35
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   CH   H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD1  CD2  H7
CONECT      CD1    4 CG   H8   H9   H10
CONECT      CD2    4 CG   H11  H12  H13
CONECT      CH     4 CA   OH   CM   H14
CONECT      OH     2 CH   H15
CONECT      CM     4 CH   C    H16  H17
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    C9
CONECT      C9     4 OXT  C10  H18  H19
CONECT      C10    4 C9   H20  H21  H22
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD1
CONECT      H9     1 CD1
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CH
CONECT      H15    1 OH
CONECT      H16    1 CM
CONECT      H17    1 CM
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C10
END   
HET    32L             35
HETNAM     32L ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate
FORMUL      32L    C10 H21 N1 O3

RESIDUE   32M     69
CONECT      CAA    4 CAC  H1   H2   H3
CONECT      CAC    4 CAA  CAE  H4   H5
CONECT      CAE    4 CAC  CAF  H6   H7
CONECT      CAF    4 CAE  CAG  H8   H9
CONECT      CAG    4 CAF  CAH  H10  H11
CONECT      CAH    4 CAG  CAI  H12  H13
CONECT      CAI    4 CAH  CAK  H14  H15
CONECT      CAK    4 CAI  OAW  H16  H17
CONECT      OAW    2 CAK  CAM
CONECT      CAM    4 OAW  CAO  H18  H19
CONECT      CAO    4 CAM  OAY  H20  H21
CONECT      OAY    2 CAO  CAQ
CONECT      CAQ    4 OAY  CAS  H22  H23
CONECT      CAS    4 CAQ  OBA  H24  H25
CONECT      OBA    2 CAS  CAU
CONECT      CAU    4 OBA  CAT  H26  H27
CONECT      CAT    4 CAU  OAZ  H28  H29
CONECT      OAZ    2 CAT  CAR
CONECT      CAR    4 OAZ  CAP  H30  H31
CONECT      CAP    4 CAR  OAX  H32  H33
CONECT      OAX    2 CAP  CAN
CONECT      CAN    4 OAX  CAL  H34  H35
CONECT      CAL    4 CAN  OAV  H36  H37
CONECT      OAV    2 CAL  CAJ
CONECT      CAJ    4 OAV  CAD  H38  H39
CONECT      CAD    4 CAJ  OAB  H40  H41
CONECT      OAB    2 CAD  H42
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAS
CONECT      H25    1 CAS
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      H30    1 CAR
CONECT      H31    1 CAR
CONECT      H32    1 CAP
CONECT      H33    1 CAP
CONECT      H34    1 CAN
CONECT      H35    1 CAN
CONECT      H36    1 CAL
CONECT      H37    1 CAL
CONECT      H38    1 CAJ
CONECT      H39    1 CAJ
CONECT      H40    1 CAD
CONECT      H41    1 CAD
CONECT      H42    1 OAB
END   
HET    32M             69
HETSYN     32M HEXAETHYLENE GLYCOL MONOOCTYL ETHER
HETNAM     32M 3,6,9,12,15,18-hexaoxahexacosan-1-ol
FORMUL      32M    C20 H42 O7

RESIDUE   32N     99
CONECT      C7     4 C3   H1   H2   H3
CONECT      C8     4 C3   H4   H5   H6
CONECT      C9     3 C2   C10  H7
CONECT      O1     2 C32  H8
CONECT      C1     3 C6   C2   C
CONECT      C5     4 C6   C4   O    H10
CONECT      C6     4 C1   C5   H11  H12
CONECT      C4     4 C5   C3   H13  H14
CONECT      C3     4 C7   C8   C4   C2
CONECT      C2     3 C9   C1   C3
CONECT      C      4 C1   H16  H17  H18
CONECT      O      2 C5   H19
CONECT      C10    3 C9   C11  H20
CONECT      C11    3 C10  C12  C39
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  C16  C38
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 C16  C18  H25
CONECT      C18    3 C17  C19  H26
CONECT      C19    3 C18  C20  H27
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H28  H29  H30
CONECT      C22    3 C20  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C23  C25  H33
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25  H34  H35  H36
CONECT      C27    3 C25  C28  H37
CONECT      C28    3 C27  C29  H38
CONECT      C29    4 C28  C30  C34  H39
CONECT      C30    3 C29  C31  C37
CONECT      C31    3 C30  C32  H40
CONECT      C32    4 O1   C31  C33  H41
CONECT      C33    4 C32  C34  H42  H43
CONECT      C34    4 C29  C33  C35  C36
CONECT      C35    4 C34  H44  H45  H46
CONECT      C36    4 C34  H47  H48  H49
CONECT      C37    4 C30  H50  H51  H52
CONECT      C38    4 C15  H53  H54  H55
CONECT      C39    4 C11  O2   H56  H57
CONECT      O2     2 C39  H58
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 O1
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 O
CONECT      H20    1 C10
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 C31
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C35
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C36
CONECT      H50    1 C37
CONECT      H51    1 C37
CONECT      H52    1 C37
CONECT      H53    1 C38
CONECT      H54    1 C38
CONECT      H55    1 C38
CONECT      H56    1 C39
CONECT      H57    1 C39
CONECT      H58    1 O2
END   
HET    32N             99
HETNAM     32N (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymeth
HETNAM   2 32N yl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxi
HETNAM   3 32N danyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17
HETNAM   4 32N -nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
FORMUL      32N    C40 H56 O3

RESIDUE   32O     20
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    32O             20
HETSYN     32O beta-L-ribose; L-ribose; ribose
HETNAM     32O beta-L-ribofuranose
FORMUL      32O    C5 H10 O5

RESIDUE   32P     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      S1     4 O1   O2   O3   C7
CONECT      O1     2 S1   C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C7     4 C5   S1   H71  H72
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      O4     2 C10  C15
CONECT      C14    3 C12  N2   O6
CONECT      C15    4 O4   C16 H151 H152
CONECT      C16    3 C15  N1   O5
CONECT      N1     3 C16  C22  HN1
CONECT      O5     1 C16
CONECT      N2     3 C14  C17  HN2
CONECT      O6     1 C14
CONECT      C17    4 N2   C18  C25  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C20  C23 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N1   C21 H221 H222
CONECT      N3     3 C23 HN31 HN32
CONECT      C23    4 C19  N3  H231 H232
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C17  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  F1
CONECT      C29    3 C24  C28  H29
CONECT      F1     1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    32P             74
HETNAM     32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUO
HETNAM   2 32P ROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFO
HETNAM   3 32P NATE
FORMUL      32P    C29 H34 F1 N3 O6 S1

RESIDUE   32Q     54
CONECT      P11    4 C3   C11  O12  O13
CONECT      C1     4 C3   C6   H11  H12
CONECT      C3     4 P11  C1   N10  H31
CONECT      C6     4 C1   C8   H61  H62
CONECT      C8     3 C6   C17  C22
CONECT      N10    3 C3  H101 H102
CONECT      C11    4 P11  C13 H111 H112
CONECT      O12    1 P11
CONECT      C13    4 C11  C15  C16 H131
CONECT      O13    2 P11 H132
CONECT      C15    3 C13  O23  O24
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    3 C8   C19 H171
CONECT      C18    3 C16  C36  C40
CONECT      C19    3 C17  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C8   C21 H221
CONECT      C23    4 N24  C38 H231 H232
CONECT      O23    1 C15
CONECT      O24    2 C15  H3
CONECT      N24    3 C23 H241 H242
CONECT      C36    3 C18  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C23  C37  C39
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C18  C39 H401
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
xxCONECT     H132    1 O13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H3     1 O24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H401    1 C40
END   
HET    32Q             54
HETNAM     32Q (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-p
HETNAM   2 32Q henylpropyl](hydroxy)phosphoryl]propanoic acid
FORMUL      32Q    C20 H27 N2 O4 P1

RESIDUE   32R     54
CONECT      P11    4 C3   C11  O12  O13
CONECT      C1     4 C3   C6   H11  H12
CONECT      C3     4 P11  C1   N10  H31
CONECT      C6     4 C1   C8   H61  H62
CONECT      C8     3 C6   C17  C22
CONECT      N10    3 C3  H101 H102
CONECT      C11    4 P11  C13 H111 H112
CONECT      O12    1 P11
CONECT      C13    4 C11  C15  C16 H131
CONECT      O13    2 P11  H1
CONECT      C15    3 C13  O23  O24
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    3 C8   C19 H171
CONECT      C18    3 C16  C36  C40
CONECT      C19    3 C17  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C8   C21 H221
CONECT      C23    4 N24  C38 H231 H232
CONECT      O23    1 C15
CONECT      O24    2 C15  H3
CONECT      N24    3 C23 H241 H242
CONECT      C36    3 C18  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C23  C37  C39
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C18  C39 H401
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H3     1 O24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H401    1 C40
xxCONECT      H1     1 O13
END   
HET    32R             54
HETNAM     32R (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-p
HETNAM   2 32R henylpropyl](hydroxy)phosphoryl]propanoic acid
FORMUL      32R    C20 H27 N2 O4 P1

RESIDUE   32S     24
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  SEL
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      SEL    2 CD2  CZ3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CZ3  HZ2
CONECT      CZ3    3 SEL  CZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    32S             24
HETNAM     32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONI
HETNAM   2 32S C ACID
FORMUL      32S    C9 H10 N2 O2 Se1

RESIDUE   32T     24
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  SUL
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      SUL    2 CD2  CZ3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CZ3  HZ2
CONECT      CZ3    3 SUL  CZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    32T             24
HETNAM     32T (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC 
HETNAM   2 32T ACID
FORMUL      32T    C9 H10 N2 O2 S1

RESIDUE   32U     57
CONECT      N13    3 C5  H113 H213
CONECT      C5     4 N13  C14  C33  H5
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      C33    4 C5   C6  H133 H233
CONECT      C6     3 C33  C8   C12
CONECT      C8     3 C6   C9   H8
CONECT      C12    3 C6   C11 H12A
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H13  H23
CONECT      C4     4 N1   C3   H14  H24
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25 H124 H224
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 C28  N46  N47
CONECT      N46    3 C21 H146 H246
CONECT      N47    3 C21 H147 H247
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT     H113    1 N13
CONECT     H213    1 N13
CONECT      H5     1 C5
CONECT     H133    1 C33
CONECT     H233    1 C33
CONECT      H8     1 C8
CONECT     H12A    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT     HN23    1 N23
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H146    1 N46
CONECT     H147    1 N47
CONECT     H247    1 N47
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H246    1 N46
END   
HET    32U             57
HETNAM     32U D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prol
HETNAM   2 32U inamide
FORMUL      32U    C22 H28 N5 O2 1+

RESIDUE   32V     37
CONECT      C1     3 C3   C4   S1
CONECT      C2     3 N1   N2   N3
CONECT      N1     3 C2   C4   C9
CONECT      N2     2 C2   C3
CONECT      C3     3 C1   N2   C5
CONECT      C4     3 C1   N1   O1
CONECT      S1     2 C1   C6
CONECT      C5     3 C3   C6   C7
CONECT      C6     3 S1   C5   H1
CONECT      N3     3 C2   C10  H2
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   H3
CONECT      O1     1 C4
CONECT      C9     4 N1   C13  H4   H5
CONECT      C10    4 N3   C11  C12  H6
CONECT      C11    4 C10  C15  H7   H8
CONECT      C12    4 C10  C14  H9   H10
CONECT      C13    4 C9   H11  H12  H13
CONECT      C14    4 C12  C15  H14  H15
CONECT      C15    4 C11  C14  H16  H17
CONECT      H1     1 C6
CONECT      H2     1 N3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
END   
HET    32V             37
HETNAM     32V 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyri
HETNAM   2 32V midin-4(3H)-one
FORMUL      32V    C15 H17 N3 O1 S1

RESIDUE   32W     51
CONECT      O1     1 C3
CONECT      C3     3 O1   N    C4
CONECT      N      3 C3   C2   H
CONECT      C2     4 N    C1  H21C H22C
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      C4     3 C3   C22  C5
CONECT      C22    3 C4   C21  H22
CONECT      C21    3 C22  C7   H21
CONECT      C7     3 C21  C6   N1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 C7   C8   H1
CONECT      C8     3 N1   N3   N2
CONECT      N3     2 C8   C15
CONECT      C15    3 N3   C10  C14
CONECT      C10    3 C15  C9   C11
CONECT      C9     3 C10  N2   H9
CONECT      N2     2 C8   C9
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C12  C20  C17
CONECT      C20    3 C16  C19  H20
CONECT      C19    3 C20  N4   H19
CONECT      N4     2 C19  C18
CONECT      C18    3 N4   C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H      1 N
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H22    1 C22
CONECT      H5     1 C5
CONECT      H21    1 C21
CONECT      H6     1 C6
CONECT      H1     1 N1
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    32W             51
HETNAM     32W N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)am
HETNAM   2 32W ino]benzamide
FORMUL      32W    C23 H21 N5 O2

RESIDUE   32X     20
CONECT      C10    3 C11  N09  H1
CONECT      C11    4 C10  C12  H2   H3
CONECT      C12    3 C11  C02  C06
CONECT      N01    3 C02  H4   H5
CONECT      C02    3 C12  N01  C03
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C12  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    2 C10  C07
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
END   
HET    32X             20
HETNAM     32X 5-aminoisoquinolin-1(4H)-one
FORMUL      32X    C9 H8 N2 O1

RESIDUE   32Y     19
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  C05
CONECT      C12    3 C11  C02  I13
CONECT      N01    3 C02  H2   H3
CONECT      C02    3 C12  N01  C03
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C11  C04  O06
CONECT      O06    2 C05  C07
CONECT      C07    3 O06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  H6
CONECT      I13    1 C12
CONECT      H1     1 C10
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C09
END   
HET    32Y             19
HETNAM     32Y 6-amino-5-iodo-2H-chromen-2-one
FORMUL      32Y    C9 H6 I1 N1 O2

RESIDUE   32Z     48
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C22
CONECT      N03    3 C02  C04 H031
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    3 C05  C07  C22
CONECT      C07    3 C06  O08  C19
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  C10 H091 H092
CONECT      C10    4 C09  C11 H102 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H122 H121
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 N13  C17 H181 H182
CONECT      C19    3 C07  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C02  C06  C21
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
END   
HET    32Z             48
HETNAM     32Z 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2
HETNAM   2 32Z H)-one
FORMUL      32Z    C18 H26 N2 O2

RESIDUE   330     51
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C3   N1   O2
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   O5
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C4   C14  C15
CONECT      C14    3 C1   C13  N2
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  C18  N2
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  O3
CONECT      C20    3 C18  C19  H20
CONECT      C21    4 C22  N2  H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O4  H231 H232
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      O2     1 C6
CONECT      O3     2 C19  HO3
CONECT      O5     2 C8   C24
CONECT      C24    4 O5  H241 H242 H243
CONECT      N2     3 C14  C16  C21
CONECT      O4     2 C23  HO4
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO4    1 O4
END   
HET    330             51
HETNAM     330 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROL
HETNAM   2 330 O[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
FORMUL      330    C24 H20 N2 O5

RESIDUE   331     71
CONECT      C1     3 N2   C3   C4
CONECT      N2     3 C1   C5   H36
CONECT      C3     3 C1   C6   F7
CONECT      C4     3 C1   C8   H37
CONECT      C5     3 N2   N9   O10
CONECT      C6     3 C3   C11  H38
CONECT      F7     1 C3
CONECT      C8     3 C4   C11  H39
CONECT      N9     3 C5   C12  C13
CONECT      O10    1 C5
CONECT      C11    3 C6   C8   F14
CONECT      C12    4 N9   C15  H40  H41
CONECT      C13    4 N9   C16  H42  H43
CONECT      F14    1 C11
CONECT      C15    4 C12  C17  H44  H45
CONECT      C16    4 C13  C18  H46  H47
CONECT      C17    3 C15  C19  C20
CONECT      C18    4 C16  C21  H48  H49
CONECT      C19    3 C17  C22  H50
CONECT      C20    3 C17  C23  H51
CONECT      C21    4 C18  C24  H52  H53
CONECT      C22    3 C19  C25  H54
CONECT      C23    3 C20  C25  H55
CONECT      C24    4 C21  C26  H56  H57
CONECT      C25    3 C22  C23  O27
CONECT      C26    4 C24  C28  H58  H59
CONECT      O27    2 C25  C29
CONECT      C28    4 C26  H60  H61  H62
CONECT      C29    4 O27  C30  C31  C32
CONECT      C30    3 C29  O33  O34
CONECT      C31    4 C29  C35  H63  H64
CONECT      C32    4 C29  H65  H66  H67
CONECT      O33    2 C30  H33
CONECT      O34    1 C30
CONECT      C35    4 C31  H69  H70  H71
CONECT      H36    1 N2
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 C8
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H42    1 C13
CONECT      H43    1 C13
CONECT      H44    1 C15
CONECT      H45    1 C15
CONECT      H46    1 C16
CONECT      H47    1 C16
CONECT      H48    1 C18
CONECT      H49    1 C18
CONECT      H50    1 C19
CONECT      H51    1 C20
CONECT      H52    1 C21
CONECT      H53    1 C21
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H56    1 C24
CONECT      H57    1 C24
CONECT      H58    1 C26
CONECT      H59    1 C26
CONECT      H60    1 C28
CONECT      H61    1 C28
CONECT      H62    1 C28
CONECT      H63    1 C31
CONECT      H64    1 C31
CONECT      H65    1 C32
CONECT      H66    1 C32
CONECT      H67    1 C32
CONECT      H33    1 O33
CONECT      H69    1 C35
CONECT      H70    1 C35
CONECT      H71    1 C35
END   
HET    331             71
HETSYN     331 GW2331
HETNAM     331 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETH
HETNAM   2 331 YL]PHENOXY)-2-METHYLBUTYRIC ACID
FORMUL      331    C27 H36 F2 N2 O4

RESIDUE   332     42
CONECT      C9     4 O10  C11  H9   H9A
CONECT      O10    2 C9   C3
CONECT      C3     3 O10  C4   C2
CONECT      C4     3 C3   C6   S5
CONECT      C6     3 C4   N23  N7
CONECT      N23    3 C6  HN23 HN2A
CONECT      N7     2 C6   C11
CONECT      C8     4 C11  O12  H8   H8A
CONECT      C11    4 C9   N7   C8   H11
CONECT      O12    2 C8   C13
CONECT      C13    3 O12  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C22  C15
CONECT      C22    4 C16  C21  H22 H22A
CONECT      C21    4 C22  N20  H21 H21A
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C15  H19 H19A
CONECT      C15    3 C16  C19  C14
CONECT      C14    3 C13  C15  H14
CONECT      S5     2 C4   C1
CONECT      C1     3 S5   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    332             42
HETNAM     332 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-
HETNAM   2 332 2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
FORMUL      332    C17 H19 N3 O2 S1

RESIDUE   333     42
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  O28
CONECT      O28    2 C31  C23
CONECT      C23    3 O28  N22  C24
CONECT      N22    2 C23  C21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C21
CONECT      C21    3 N22  N26  O17
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    333             42
HETNAM     333 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN
HETNAM   2 333 OXY]PYRIMIDINE
FORMUL      333    C20 H14 N4 O4

RESIDUE   334     34
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3' H32' H33' H34'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H32'    1 CV'
CONECT     H33'    1 CV'
CONECT     H34'    1 CV'
CONECT     HC4'    1 C4'
END   
HET    334             34
HETSYN     334 CRA_9334
HETNAM     334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROM
HETNAM   2 334 O-4-METHYLBENZENOLATE
FORMUL      334    C15 H13 Br1 N4 O1

RESIDUE   335     69
CONECT      C32    4 C33  C1  H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    2 P40  H42
CONECT      O43    1 P40
CONECT      C1     4 C32  C12  C51  N61
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C1A  C1B
CONECT      C1A    3 C13  C2A  H1A
CONECT      C1B    3 C13  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  C17
CONECT      C17    4 C16  F18  F19  P20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      P20    4 C17  O21  O22  O23
CONECT      O21    2 P20  H21
CONECT      O22    2 P20  H22
CONECT      O23    1 P20
CONECT      C51    3 C1   C6A  C6B
CONECT      C6A    3 C51  C53  H6A
CONECT      C6B    3 C51  C54  H6B
CONECT      C55    3 C53  C54  H55
CONECT      C53    3 C6A  C55  H53
CONECT      C54    3 C6B  C55  H54
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H42    1 O42
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
CONECT      H6A    1 C6A
CONECT      H6B    1 C6B
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
END   
HET    335             69
HETNAM     335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSP
HETNAM   2 335 HONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)MET
HETNAM   3 335 HYLPHOSPHONIC ACID
FORMUL      335    C29 H25 F4 N3 O6 P2

RESIDUE   336     67
CONECT      C1     4 N12  C13  H11  H12
CONECT      C4     4 C6   C13  C33  H4
CONECT      C6     4 C4   C9   H61  H62
CONECT      C9     4 C6   N12  H91  H92
CONECT      N12    3 C1   C9   C65
CONECT      C13    4 C1   C4  H131 H132
CONECT     CL16    1 C19
CONECT      C17    3 C29  C41  H17
CONECT      C19    3CL16  C20  C35
CONECT      C20    3 C19  C42  H20
CONECT      C22    4 C25  C42 H221 H222
CONECT      C25    4 C22  C41 H251 H252
CONECT      C28    3 C35 BR38  C40
CONECT      C29    3 C17  C30 BR37
CONECT      C30    3 C29  N32  H30
CONECT      N32    2 C30  C39
CONECT      C33    4 C4   C39  C40  H33
CONECT      C35    3 C19  C28  H35
CONECT     BR37    1 C29
CONECT     BR38    1 C28
CONECT      C39    3 N32  C33  C41
CONECT      C40    3 C28  C33  C42
CONECT      C41    3 C17  C25  C39
CONECT      C42    3 C20  C22  C40
CONECT      C43    4 C46  C49 H431 H432
CONECT      C46    4 C43  N54 H461 H462
CONECT      C49    4 C43  C51  C61  H49
CONECT      C51    4 C49  C58 H511 H512
CONECT      N54    3 C46  C55  C58
CONECT      C55    3 N54  N56  O57
CONECT      N56    3 C55 H561 H562
CONECT      O57    1 C55
CONECT      C58    4 C51  N54 H581 H582
CONECT      C61    4 C49  C65 H611 H612
CONECT      O64    1 C65
CONECT      C65    3 N12  C61  O64
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H49    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H561    1 N56
CONECT     H562    1 N56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
END   
HET    336             67
HETSYN     336 SCH66336
HETNAM     336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,
HETNAM   2 336 6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOE
HETNAM   3 336 THYL}PIPERIDINE-1-CARBOXAMIDE
FORMUL      336    C27 H31 Br2 Cl1 N4 O2

RESIDUE   337     76
CONECT      N1     3 C2   C14  HN1
CONECT      C4     3 C7   C10  C3
CONECT      C5     3 C6   C2   O8
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C4   C6   H7
CONECT      C8     3 C15  C1   H8
CONECT      C10    4 C4   C13  C11  C12
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C15    3 C8   C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 S17  H20 H20A H20B
CONECT      C22    3 C23  C25  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    3 C14  C25  C47
CONECT      C1     3 C8   C18  C76
CONECT      C2     3 N1   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C14    3 N1   C26  O15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C1   H18
CONECT      C23    3 C22  C24  C48
CONECT      C25    3 C22  C26  H25
CONECT      O8     2 C5   C9
CONECT      O15    1 C14
CONECT      N16    3 C6   S17 HN16
CONECT      S17    4 C20  N16  O18  O19
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      C47    3 C26  C48  H47
CONECT      C48    3 C23  C47  N49
CONECT      N49    3 C48  C50  N51
CONECT      C50    3 N49  C53  H50
CONECT      N51    2 N49  N52
CONECT      N52    2 N51  C53
CONECT      C53    3 C50  N52  C61
CONECT      C61    3 C53  O62  N75
CONECT      O62    1 C61
CONECT      N75    3 C61  C76 HN75
CONECT      C76    4 C1   N75  H76 H76A
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H47    1 C47
CONECT      H50    1 C50
CONECT     HN75    1 N75
CONECT      H76    1 C76
CONECT     H76A    1 C76
END   
HET    337             76
HETNAM     337 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfon
HETNAM   2 337 yl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-tri
HETNAM   3 337 azole-4-carboxamide
FORMUL      337    C30 H34 N6 O5 S1

RESIDUE   338     32
CONECT      C1     3 C2   C6   O30
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  N12  C13
CONECT      N12    2 C4   C11
CONECT      C13    3 C11  C15  C19
CONECT      C15    3 C13  C16  C23
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C23    3 C15  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  O31
CONECT      O30    2 C1   H30
CONECT      O31    2 C26  H31
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H30    1 O30
CONECT      H31    1 O31
END   
HET    338             32
HETNAM     338 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
FORMUL      338    C17 H11 N1 O3

RESIDUE   339     91
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N1   C2   HY
CONECT      CZ     3 CX   N9   S12
CONECT      OX     1 CX
CONECT      N1     3 CY   C15  HN1
CONECT      C2     4 CY   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   N7   N8   H6
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     3 C6  HN81 HN82
CONECT      N9     2 CZ   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  S12  H11
CONECT      S12    2 CZ   C11
CONECT      N13    3 C14  C22  H13
CONECT      C14    4 N13  C15  C17  H14
CONECT      C15    3 N1   C14  O16
CONECT      O16    1 C15
CONECT      C17    4 C14  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      N20    3 C21  C31  H20
CONECT      C21    4 N20  C22  C24  H21
CONECT      C22    3 N13  C21  O23
CONECT      O23    1 C22
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    3 N27  N29  O30
CONECT      N29    3 C28 H291 H292
CONECT      O30    1 C28
CONECT      C31    3 N20  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35  C42  H34
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39 BR41
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT     BR41    1 C38
CONECT      C42    4 C34 H421 H422 H423
CONECT      HY     1 CY
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    339             91
HETNAM     339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-(
HETNAM   2 339 (S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)
HETNAM   3 339 -3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
FORMUL      339    C29 H45 Br1 N10 O5 S1

RESIDUE   33A     44
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   C9   C13
CONECT      CL1    1 C2
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   N12 HN10
CONECT      N12    2 N10  C13
CONECT      C13    3 C8   N12  C14
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C18 HN16
CONECT      C18    3 N16  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    33A             44
HETNAM     33A N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRR
HETNAM   2 33A OLE-2-CARBOXAMIDE
FORMUL      33A    C21 H17 Cl1 N4 O1

RESIDUE   33B     46
CONECT      C1     4 C2   CL1  H1   H1A
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C4   S6   C8
CONECT      S6     4 C6   O61  O62  O63
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   N10
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  S17
CONECT      C17    3 C15  C16  N18
CONECT      S17    4 C16  O71  O72  O73
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  O19  C20
CONECT      O19    1 C19
CONECT      C20    4 C19  CL2  H20 H20A
CONECT      O61    1 S6
CONECT      O62    2 S6  HO62
CONECT      O63    1 S6
CONECT      O71    1 S17
CONECT      O72    2 S17 HO72
CONECT      O73    1 S17
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      CL1    1 C1
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      CL2    1 C20
CONECT      H20    1 C20
CONECT      H1A    1 C1
CONECT     H20A    1 C20
CONECT     HO62    1 O62
CONECT     HO72    1 O72
END   
HET    33B             46
HETNAM     33B 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]ben
HETNAM   2 33B zenesulfonic acid}
FORMUL      33B    C16 H14 Cl2 N4 O8 S2

RESIDUE   33C     52
CONECT      CAF    3 CAH  CAN  H1
CONECT      CAH    3 CAF  NAQ  H2
CONECT      CAI    3 CAX  CAG  H3
CONECT      CAJ    3 CAL  CAV  H4
CONECT      CAD    4 CAE  CBA  H5   H6
CONECT      CAE    4 CAD  CBB  H7   H8
CONECT      CAL    3 CAJ  CAW  H9
CONECT      CAN    3 CAF  CAY  H10
CONECT      CAS    3 CAV  NAR  OAA
CONECT      CAO    3 CAY  CAG  H11
CONECT      CAP    4 CBB  CBA  H12  H13
CONECT      CAW    3 CAL  CAM  NBC
CONECT      CAV    3 CAJ  CAS  CAK
CONECT      CBB    4 CAE  CAP  CBE  H14
CONECT      CBA    4 CAD  CAP  CBD  H15
CONECT      CAZ    3 CAY  CAX  NAQ
CONECT      CAY    3 CAN  CAO  CAZ
CONECT      CAU    3 NBC  CBE  OAC
CONECT      CAX    3 CAI  CAZ  NAR
CONECT      NAQ    2 CAH  CAZ
CONECT      CAG    3 CAI  CAO  H16
CONECT      NAR    3 CAS  CAX  H17
CONECT      OAA    1 CAS
CONECT      CAK    3 CAV  CAM  H18
CONECT      CAM    3 CAW  CAK  H19
CONECT      NBC    3 CAW  CAU  CAT
CONECT      CAT    3 NBC  OAB  CBD
CONECT      OAB    1 CAT
CONECT      CBD    4 CBA  CAT  CBE  H20
CONECT      CBE    4 CBB  CAU  CBD  H21
CONECT      OAC    1 CAU
CONECT      H1     1 CAF
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAL
CONECT      H10    1 CAN
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CBB
CONECT      H15    1 CBA
CONECT      H16    1 CAG
CONECT      H17    1 NAR
CONECT      H18    1 CAK
CONECT      H19    1 CAM
CONECT      H20    1 CBD
CONECT      H21    1 CBE
END   
HET    33C             52
HETNAM     33C 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoiso
HETNAM   2 33C indol-2-yl]-N-(quinolin-8-yl)benzamide
FORMUL      33C    C25 H21 N3 O3

RESIDUE   33D     21
CONECT      C1     4 O1   C2   HC1  HC2
CONECT      O1     2 C1   H1
CONECT      C3     4 C5   C4   C2   C6
CONECT      C5     4 C3   H51  H52  H53
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     4 C1   C3   HC3  HC4
CONECT      C6     4 C3   H61  H62  H63
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      H1     1 O1
CONECT      HC3    1 C2
CONECT      HC4    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    33D             21
HETNAM     33D 3,3-DIMETHYLBUTAN-1-OL
FORMUL      33D    C6 H14 O1

RESIDUE   33E     18
CONECT      OAC    1 NAM
CONECT      NAM    3 OAC  OAD  CAL
CONECT      OAD    1 NAM
CONECT      CAL    3 NAM  CAH  CAJ
CONECT      CAH    3 CAL  CAK  H1
CONECT      CAJ    3 CAL  IAE  CAF
CONECT      IAE    1 CAJ
CONECT      CAF    3 CAJ  CAG  H2
CONECT      CAG    3 CAF  CAK  H3
CONECT      CAK    3 CAH  CAG  CAI
CONECT      CAI    3 CAK  OAB  NAA
CONECT      OAB    1 CAI
CONECT      NAA    3 CAI  H4   H5
CONECT      H1     1 CAH
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAA
CONECT      H5     1 NAA
END   
HET    33E             18
HETSYN     33E Iniparib
HETNAM     33E 4-iodo-3-nitrobenzamide
FORMUL      33E    C7 H5 I N2 O3

RESIDUE   33F     78
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C7   C13  H5
CONECT      C6     3 C8   C13  H6
CONECT      C7     3 C5   C14  H7
CONECT      C8     3 C6   C14  H8
CONECT      C9     3 C10  C15  H9
CONECT      C10    3 C9   C16  H10
CONECT      C11    3 C1   C2   C25
CONECT      C12    3 C3   C4   O40
CONECT      C13    3 C5   C6   O41
CONECT      C14    3 C7   C8   S48
CONECT      C15    3 C9   C17  N30
CONECT      C16    3 C10  N31  N32
CONECT      C17    3 C15  N34  O36
CONECT      C18    3 C22  N35  O37
CONECT      C19    4 C20  N32  H19 H19A
CONECT      C20    4 C19  N33  H20 H20A
CONECT      C21    4 C22  N32  H21 H21A
CONECT      C22    4 C18  C21  N33  H22
CONECT      C23    4 C26  H23 H23A H23B
CONECT      C24    4 C27  H24 H24A H24B
CONECT      C25    4 C11  N35  H25 H25A
CONECT      C26    4 C23  C27  H26 H26A
CONECT      C27    4 C24  C26  N34  H27
CONECT      C28    4 O40  F42  F43  F44
CONECT      C29    4 O41  F45  F46  F47
CONECT      N30    2 C15  N31
CONECT      N31    2 C16  N30
CONECT      N32    3 C16  C19  C21
CONECT      N33    3 C20  C22  S48
CONECT      N34    3 C17  C27 HN34
CONECT      N35    3 C18  C25 HN35
CONECT      O36    1 C17
CONECT      O37    1 C18
CONECT      O38    1 S48
CONECT      O39    1 S48
CONECT      O40    2 C12  C28
CONECT      O41    2 C13  C29
CONECT      F42    1 C28
CONECT      F43    1 C28
CONECT      F44    1 C28
CONECT      F45    1 C29
CONECT      F46    1 C29
CONECT      F47    1 C29
CONECT      S48    4 C14  N33  O38  O39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     HN34    1 N34
CONECT     HN35    1 N35
END   
HET    33F             78
HETNAM     33F N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)ben
HETNAM   2 33F zyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}
HETNAM   3 33F piperazin-1-yl]pyridazine-3-carboxamide
FORMUL      33F    C29 H30 F6 N6 O6 S1

RESIDUE   33G     52
CONECT      F32    1 C30
CONECT      C30    3 F32  C29  C31
CONECT      C29    3 C30  C28  H1
CONECT      C28    3 C29  C27  H2
CONECT      C27    3 C28  C26  H3
CONECT      C31    3 C30  C26  H4
CONECT      C26    3 C27  C31  C22
CONECT      C22    3 C26  C21  C23
CONECT      C21    3 C22  C20  H5
CONECT      C20    3 C21  C24  C19
CONECT      C24    2 C20  N25
CONECT      N25    1 C24
CONECT      C19    3 C20  C18  H6
CONECT      C23    3 C22  C18  H7
CONECT      C18    3 C19  C23  C4
CONECT      C4     4 C18  C3   C14  C5
CONECT      C3     3 C4   C8   C2
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      C2     3 C3   N7   O1
CONECT      N7     3 C2   H10  H11
CONECT      C14    4 C4   C17  C15  H13
CONECT      C17    4 C14  C16  H14  H15
CONECT      C16    4 C17  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C13  N11
CONECT      C13    4 C10  H20  H21  H22
CONECT      N11    3 C10  N12  H23
CONECT      N12    2 N11  C6
CONECT      C6     3 C5   N12  O1
CONECT      O1     2 C2   C6
CONECT      H1     1 C29
CONECT      H2     1 C28
CONECT      H3     1 C27
CONECT      H4     1 C31
CONECT      H5     1 C21
CONECT      H6     1 C19
CONECT      H7     1 C23
CONECT      H10    1 N7
CONECT      H11    1 N7
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 N11
END   
HET    33G             52
HETNAM     33G (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclo
HETNAM   2 33G butyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbo
HETNAM   3 33G nitrile
FORMUL      33G    C25 H20 F1 N5 O1

RESIDUE   33H     64
CONECT      C1     3 C13  C15  N1
CONECT      C2     3 C3   O2   N1
CONECT      C3     4 C2   O1   C12  H1
CONECT      O1     2 C3   C4
CONECT      O2     1 C2
CONECT      O3     1 C16
CONECT      C11    4 C6   C10  H2   H3
CONECT      C12    4 C3   C23  H4   H5
CONECT      C13    3 C1   C14  H6
CONECT      C14    3 C13  C17  S1
CONECT      C15    3 C1   C16  S1
CONECT      C16    3 O3   C15  O4
CONECT      C17    2 C14  C18
CONECT      C18    2 C17  C19
CONECT      C19    4 C18  C20  C21  C22
CONECT      C20    4 C19  H7   H8   H9
CONECT      C21    4 C19  H10  H11  H12
CONECT      C22    4 C19  H13  H14  H15
CONECT      C23    4 C12  C24  O5   H16
CONECT      C24    4 C23  H17  H18  H19
CONECT      N1     3 C1   C2   C5
CONECT      C4     4 O1   C5   H20  H21
CONECT      C5     4 N1   C4   C6   H22
CONECT      C6     4 C11  C5   C7   H23
CONECT      C7     4 C6   C8   H24  H25
CONECT      C8     4 C7   C9   H26  H27
CONECT      C9     4 C8   C10  H28  H29
CONECT      C10    4 C11  C9   H30  H31
CONECT      S1     2 C14  C15
CONECT      O4     2 C16  H32
CONECT      O5     2 C23  H33
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 O4
CONECT      H33    1 O5
END   
HET    33H             64
HETNAM     33H 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxom
HETNAM   2 33H orpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2
HETNAM   3 33H -carboxylic acid
FORMUL      33H    C24 H33 N1 O5 S1

RESIDUE   33I     44
CONECT      C14    3 C15  N13  N25
CONECT      C11    4 C10  N05  H1   H2
CONECT      C10    4 C11  C08  H3   H4
CONECT      C12    4 C08  H5   H6   H7
CONECT      C02    3 C15  N03  O01
CONECT      C04    3 N03  N05  N13
CONECT      C06    4 C07  N05  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C10  C12  C07  N09
CONECT      C15    3 C14  C02  C16
CONECT      C16    3 C15  C17  N24
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C23 CL22
CONECT      C23    3 C17  C21  H15
CONECT      N03    3 C02  C04  H16
CONECT      N05    3 C11  C04  C06
CONECT      N09    3 C08  H17  H18
CONECT      N13    2 C14  C04
CONECT      N24    2 C16  N25
CONECT      N25    3 C14  N24  H19
CONECT      O01    1 C02
CONECT     CL22    1 C21
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 N03
CONECT      H17    1 N09
CONECT      H18    1 N09
CONECT      H19    1 N25
END   
HET    33I             44
HETNAM     33I 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1
HETNAM   2 33I ,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      33I    C17 H19 Cl1 N6 O1

RESIDUE   33J     49
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   S1   C5
CONECT      C3     3 C16  S1   C4
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O3     1 C6
CONECT      C11    4 C12  C10  H2   H3
CONECT      C12    4 C11  C13  H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C14  C10  H10  H11
CONECT      C16    3 C3   C17  C21
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C16  C20  H16
CONECT      S1     2 C2   C3
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C2   C4   N1
CONECT      N1     3 C5   C6   C9
CONECT      C6     3 O3   N1   C7
CONECT      C7     4 C6   C8   H18  H19
CONECT      C8     4 C7   C9   H20  H21
CONECT      C9     4 N1   C8   C10  H22
CONECT      C10    4 C11  C15  C9   H23
CONECT      H1     1 O1
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C4
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C10
END   
HET    33J             49
HETNAM     33J 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthio
HETNAM   2 33J phene-2-carboxylic acid
FORMUL      33J    C21 H23 N1 O3 S1

RESIDUE   33K     46
CONECT      N12    3 C13  C05  H1
CONECT      C13    3 N12  C15  O14
CONECT      C15    4 C13  N16  H2   H3
CONECT      C17    4 N16  C18  H4   H5
CONECT      C20    4 C21  N16  H6   H7
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C23  C25  H9
CONECT      C26    3 C21  C25  H10
CONECT      O      1 C18
CONECT      O02    1 C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    2 C03  H11
CONECT      C05    4 N12  C03  C06  H12
CONECT      C06    4 C05  C07  H13  H14
CONECT      C07    3 C06  N08  C11
CONECT      N08    3 C07  C09  H15
CONECT      C09    3 N08  N10  H16
CONECT      N10    2 C09  C11
CONECT      C11    3 C07  N10  H18
CONECT      O14    1 C13
CONECT      N16    3 C15  C17  C20
CONECT      C18    3 C17  O    O19
CONECT      O19    2 C18  H20
CONECT      C23    3 C22  C24  H21
CONECT      C25    3 C24  C26  H22
CONECT      H1     1 N12
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 O04
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 N08
CONECT      H16    1 C09
CONECT      H18    1 C11
CONECT      H20    1 O19
CONECT      H21    1 C23
CONECT      H22    1 C25
END   
HET    33K             46
HETNAM     33K N-benzyl-N-(carboxymethyl)glycyl-L-histidine
FORMUL      33K    C17 H20 N4 O5

RESIDUE   33L     44
CONECT      CD1    3 CE1  CG   H1
CONECT      CE1    3 CD1  CZ   H2
CONECT      CZ     3 CE1  CE2  H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      CD2    3 CE2  CG   H5
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     4 CB   C    N    H8
CONECT      C      3 CA   O    NAK
CONECT      O      1 C
CONECT      NAK    3 C    CAL  H9
CONECT      CAL    4 NAK  CAM  H10  H11
CONECT      CAM    4 CAL  NAN  H12  H13
CONECT      NAN    3 CAM  H14  H15
CONECT      N      3 CA   CAP  H17
CONECT      CAP    3 N    OAQ  CAR
CONECT      OAQ    1 CAP
CONECT      CAR    3 CAP  CAS  CAW
CONECT      CAS    3 CAR  CAT  H18
CONECT      CAT    3 CAS  CAU  H19
CONECT      CAU    3 CAT  CAV  H20
CONECT      CAV    3 CAU  CAW  H21
CONECT      CAW    3 CAR  CAV  H22
CONECT      H1     1 CD1
CONECT      H2     1 CE1
CONECT      H3     1 CZ
CONECT      H4     1 CE2
CONECT      H5     1 CD2
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CA
CONECT      H9     1 NAK
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 NAN
CONECT      H15    1 NAN
CONECT      H17    1 N
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAV
CONECT      H22    1 CAW
END   
HET    33L             44
HETSYN     33L Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamid
HETSYN   2 33L e, bound form
HETNAM     33L N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide
FORMUL      33L    C18 H21 N3 O2

RESIDUE   33M     40
CONECT      CAL    3 C5   CAR  H1
CONECT      C5     3 CAL  C6   C4
CONECT      C6     3 C5   NAC  N1
CONECT      NAC    3 C6   H2   H3
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAB  N3
CONECT      NAB    3 C2   H4   H5
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAM
CONECT      NAM    2 C4   CAK
CONECT      CAK    3 NAM  CAR  H6
CONECT      CAR    3 CAL  CAK  NAX
CONECT      NAX    3 CAR  CAA  CAS
CONECT      CAA    4 NAX  H7   H8   H9
CONECT      CAS    3 NAX  CAV  CAG
CONECT      CAV    3 CAS  CAJ  CAT
CONECT      CAJ    3 CAV  CAE  H10
CONECT      CAE    3 CAJ  CAD  H11
CONECT      CAD    3 CAE  CAH  H12
CONECT      CAH    3 CAD  CAT  H13
CONECT      CAT    3 CAV  CAH  CAI
CONECT      CAI    3 CAT  CAF  H14
CONECT      CAF    3 CAI  CAG  H15
CONECT      CAG    3 CAS  CAF  H16
CONECT      H1     1 CAL
CONECT      H2     1 NAC
CONECT      H3     1 NAC
CONECT      H4     1 NAB
CONECT      H5     1 NAB
CONECT      H6     1 CAK
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAJ
CONECT      H11    1 CAE
CONECT      H12    1 CAD
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAF
CONECT      H16    1 CAG
END   
HET    33M             40
HETNAM     33M N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidi
HETNAM   2 33M ne-2,4,6-triamine
FORMUL      33M    C18 H16 N6

RESIDUE   33N     44
CONECT      C4     4 C9   C1   H4   H4A
CONECT      C5     3 C10  C2   H5
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C3   C12  H7
CONECT      C8     3 C13  C3   H8
CONECT      C10    3 C5   C15  H10
CONECT      C13    3 C8   C16  H13
CONECT      C15    3 C10  C11  H15
CONECT      C17    3 O19  C18  N14
CONECT      C20    3 C22  C18  H20
CONECT      C21    3 C18  N23  H21
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  N23  H24
CONECT      O19    1 C17
CONECT      C18    3 C17  C20  C21
CONECT      N23    2 C21  C24
CONECT      N14    3 C17  C9  HN14
CONECT      C9     4 C4   N14  H9   H9A
CONECT      C1     4 C4   C3   C2   H1
CONECT      C3     3 C7   C8   C1
CONECT      C16    3 C13  C12  H16
CONECT      C12    3 C7   C16  H12
CONECT      C2     3 C5   C6   C1
CONECT      C11    3 C6   C15  H11
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN14    1 N14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    33N             44
HETSYN     33N N-(3,3-Diphenyl-propyl)-nicotinamide
HETNAM     33N N-(3,3-diphenylpropyl)pyridine-3-carboxamide
FORMUL      33N    C21 H20 N2 O1

RESIDUE   33O     94
CONECT      O19    2 C39  H1
CONECT      C39    4 O19  C40  H2   H3
CONECT      C40    4 C39  O20  H4   H5
CONECT      O20    2 C40  C41
CONECT      C41    4 O20  C42  H6   H7
CONECT      C42    4 C41  O21  H8   H9
CONECT      O21    2 C42  C43
CONECT      C43    4 O21  C44  H10  H11
CONECT      C44    4 C43  O22  H12  H13
CONECT      O22    2 C44  C45
CONECT      C45    4 O22  C46  H14  H15
CONECT      C46    4 C45  O23  H16  H17
CONECT      O23    2 C46  C47
CONECT      C47    4 O23  C48  H18  H19
CONECT      C48    4 C47  O24  H20  H21
CONECT      O24    2 C48  C49
CONECT      C49    4 O24  C50  H22  H23
CONECT      C50    4 C49  O25  H24  H25
CONECT      O25    2 C50  C51
CONECT      C51    4 O25  C52  H26  H27
CONECT      C52    4 C51  O26  H28  H29
CONECT      O26    2 C52  C53
CONECT      C53    4 O26  C54  H30  H31
CONECT      C54    4 C53  O27  H32  H33
CONECT      O27    2 C54  C55
CONECT      C55    4 O27  C56  H34  H35
CONECT      C56    4 C55  O28  H36  H37
CONECT      O28    2 C56  C57
CONECT      C57    4 O28  C58  H38  H39
CONECT      C58    4 C57  O29  H40  H41
CONECT      O29    2 C58  C59
CONECT      C59    4 O29  C60  H42  H43
CONECT      C60    4 C59  O30  H44  H45
CONECT      O30    2 C60  C61
CONECT      C61    4 O30  C62  H46  H47
CONECT      C62    4 C61  O31  H48  H49
CONECT      O31    2 C62  C63
CONECT      C63    4 O31  C64  H50  H51
CONECT      C64    4 C63  O32  H52  H53
CONECT      O32    2 C64  H54
CONECT      H1     1 O19
CONECT      H2     1 C39
CONECT      H3     1 C39
CONECT      H4     1 C40
CONECT      H5     1 C40
CONECT      H6     1 C41
CONECT      H7     1 C41
CONECT      H8     1 C42
CONECT      H9     1 C42
CONECT      H10    1 C43
CONECT      H11    1 C43
CONECT      H12    1 C44
CONECT      H13    1 C44
CONECT      H14    1 C45
CONECT      H15    1 C45
CONECT      H16    1 C46
CONECT      H17    1 C46
CONECT      H18    1 C47
CONECT      H19    1 C47
CONECT      H20    1 C48
CONECT      H21    1 C48
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C50
CONECT      H25    1 C50
CONECT      H26    1 C51
CONECT      H27    1 C51
CONECT      H28    1 C52
CONECT      H29    1 C52
CONECT      H30    1 C53
CONECT      H31    1 C53
CONECT      H32    1 C54
CONECT      H33    1 C54
CONECT      H34    1 C55
CONECT      H35    1 C55
CONECT      H36    1 C56
CONECT      H37    1 C56
CONECT      H38    1 C57
CONECT      H39    1 C57
CONECT      H40    1 C58
CONECT      H41    1 C58
CONECT      H42    1 C59
CONECT      H43    1 C59
CONECT      H44    1 C60
CONECT      H45    1 C60
CONECT      H46    1 C61
CONECT      H47    1 C61
CONECT      H48    1 C62
CONECT      H49    1 C62
CONECT      H50    1 C63
CONECT      H51    1 C63
CONECT      H52    1 C64
CONECT      H53    1 C64
CONECT      H54    1 O32
END   
HET    33O             94
HETSYN     33O Tridecaethyleneglycol
HETNAM     33O 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriaconta
HETNAM   2 33O ne-1,38-diol
FORMUL      33O    C26 H54 O14

RESIDUE   33P     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N7  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4A H5A1 H5A2
CONECT      O4A    2 C5A  PA
CONECT      PA     4 O4A  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      PB     4 O1B  O2B  O3B  O4B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      N7     3 C4A  C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O4B  C10  H9
CONECT      O4B    2 PB   C9
CONECT      C10    4 C9  H101 H102 H103
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    33P             44
HETNAM     33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 33P YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
FORMUL      33P    C11 H20 N2 O9 P2

RESIDUE   33R     41
CONECT      C15    3 C22  C14  C16
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C22 CL21  C18
CONECT      C22    3 C15  C20 H221
CONECT      C28    3 C07  C29 H281
CONECT     CL19    1 C18
CONECT     CL21    1 C20
CONECT      C01    3 C02  C29 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  N04  C07
CONECT      N04    3 C03  O05  O06
CONECT      O05    1 N04
CONECT      O06    1 N04
CONECT      C07    3 C28  C03  C08
CONECT      C08    4 C07  C09 H082 H081
CONECT      C09    3 C08  N10  C25
CONECT      N10    2 C09  N11
CONECT      N11    3 N10  C12 H111
CONECT      C12    3 N11  N13  S24
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  C23
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C20 CL19
CONECT      C23    3 C14  S24 H231
CONECT      S24    2 C12  C23
CONECT      C25    3 C09  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H1
CONECT      C29    3 C28  C01 H291
CONECT     H171    1 C17
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H111    1 N11
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT      H1     1 O27
CONECT     H291    1 C29
END   
HET    33R             41
HETNAM     33R (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydr
HETNAM   2 33R azinylidene}-3-(2-nitrophenyl)propanoic acid
FORMUL      33R    C18 H12 Cl2 N4 O4 S1

RESIDUE   33S     23
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H7
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CD2  CB   CD1
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CZ   CD1  I1
CONECT      I1     1 CE1
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H7     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HXT    1 OXT
END   
HET    33S             23
HETNAM     33S 3-iodo-L-phenylalanine
FORMUL      33S    C9 H10 I1 N1 O2

RESIDUE   33T     49
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N1   H3   H3A
CONECT      N1     3 C3   C4   C13
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C2   C5   S1
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  CL1
CONECT      CL1    1 C11
CONECT      C12    3 C9   O3   N3
CONECT      O3     1 C12
CONECT      N3     3 C12  HN3 HN3A
CONECT      C13    3 N1   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  F4
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    4 C18  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      F4     1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    33T             49
HETNAM     33T 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl
HETNAM   2 33T ]-2-methylpiperazin-1-yl}sulfonyl)benzamide
FORMUL      33T    C19 H18 Cl1 F4 N3 O3 S1

RESIDUE   33U     66
CONECT      C37    3 C26  C7   H37
CONECT      C26    3 C37  C25  H26
CONECT      C25    3 C26  C34  H25
CONECT      C34    3 C25  C23  H34
CONECT      C23    3 C34  C7   H23
CONECT      C7     3 C37  C23  C8
CONECT      C8     4 C7   C9   C1   H8
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    3 C9   O32  N1
CONECT      O32    1 C10
CONECT      N2     3 C9   HN2 HN2A
CONECT      C1     3 C8   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      N1     3 C10  C14  C11
CONECT      C14    4 N1   C15  C13  H14
CONECT      C15    3 C14  O22  N23
CONECT      O22    1 C15
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 N1   C12  H11 H11A
CONECT      N23    3 C15  C16 HN23
CONECT      C16    4 N23  C17  H16 H16A
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C24  H21
CONECT      C24    3 C21  C27  C19
CONECT      C27    3 C24  N35  N34
CONECT      N35    2 C27 HN35
CONECT      N34    3 C27 HN34 HN3A
CONECT      C19    3 C24  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H37    1 C37
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H34    1 C34
CONECT      H23    1 C23
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN23    1 N23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN35    1 N35
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    33U             66
HETNAM     33U beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-
HETNAM   2 33U prolinamide
FORMUL      33U    C28 H31 N5 O2

RESIDUE   33V     44
CONECT      S1     2 C2   C61
CONECT      C2     4 S1   C3   H2   H1
CONECT      C3     4 C2   N4   C31  H3
CONECT      N4     3 C3   C5   H41
CONECT      C5     4 N4   C6   H7   H6
CONECT      C6     4 C5   C7   C61  H8
CONECT      C7     4 C6   O8   H9   H72
CONECT      O8     2 C7   H81
CONECT      C31    3 C3   O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H5
CONECT      C61    4 S1   C6   C62  H13
CONECT      C62    4 C61  N63  C66  H14
CONECT      N63    3 C62  N64  H15
CONECT      N64    3 N63  C65  C67
CONECT      C65    4 N64  C66  C70  H16
CONECT      C66    4 C62  C65  H17  H18
CONECT      C67    4 N64  S68  H20  H19
CONECT      S68    2 C67  C69
CONECT      C69    4 S68  C70  H21  H22
CONECT      C70    4 C65  C69  H23  H24
CONECT      H2     1 C2
CONECT      H1     1 C2
CONECT      H3     1 C3
CONECT      H41    1 N4
CONECT      H7     1 C5
CONECT      H6     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H72    1 C7
CONECT      H81    1 O8
CONECT      H5     1 O33
CONECT      H13    1 C61
CONECT      H14    1 C62
CONECT      H15    1 N63
CONECT      H16    1 C65
CONECT      H17    1 C66
CONECT      H18    1 C66
CONECT      H20    1 C67
CONECT      H19    1 C67
CONECT      H21    1 C69
CONECT      H22    1 C69
CONECT      H23    1 C70
CONECT      H24    1 C70
END   
HET    33V             44
HETNAM     33V (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thi
HETNAM   2 33V azin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxyli
HETNAM   3 33V c acid
FORMUL      33V    C13 H23 N3 O3 S2

RESIDUE   33W     20
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C1   H5
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C1   HB3  HB2
CONECT      C1     3 C5   CB   S2
CONECT      C3     3 C4   S2   BR
CONECT      S2     2 C1   C3
CONECT      BR     1 C3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    33W             20
HETNAM     33W 3-(5-bromothiophen-2-yl)-L-alanine
FORMUL      33W    C7 H8 Br1 N1 O2 S1

RESIDUE   33X     16
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      N      3 CM   CA   H
CONECT      O      1 C
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    33X             16
HETNAM     33X N-methyl-D-alanine
FORMUL      33X    C4 H9 N1 O2

RESIDUE   33Y     56
CONECT      F32    1 C24
CONECT      C24    3 F32  C23  C25
CONECT      C23    3 C24  F26  C22
CONECT      F26    1 C23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  C18
CONECT      C18    3 C20  O19  N12
CONECT      O19    1 C18
CONECT      N12    3 C18  C13  C11
CONECT      C13    4 N12  C14 H113 H213
CONECT      C14    4 C13  C27  C28  C9
CONECT      C27    4 C14 H127 H227 H327
CONECT      C28    4 C14 H128 H228 H328
CONECT      C9     3 C14  C5   C8
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C11    3 N12  C10  H11
CONECT      C10    3 C11  C15  C8
CONECT      C15    3 C10  O17  O16
CONECT      O17    2 C15  C29
CONECT      C29    4 O17  C31  C30  H29
CONECT      C31    4 C29 H131 H231 H331
CONECT      C30    4 C29 H130 H230 H330
CONECT      O16    1 C15
CONECT      C8     3 C9   C10  N7
CONECT      N7     3 C8   C4   HN7
CONECT      C4     3 C5   N7   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H328    1 C28
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H29    1 C29
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H331    1 C31
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H330    1 C30
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    33Y             56
HETNAM     33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dime
HETNAM   2 33Y thyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxyla
HETNAM   3 33Y te
FORMUL      33Y    C25 H24 F2 N2 O3

RESIDUE   33Z     82
CONECT      C49    3 C50  C48  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C48  H53
CONECT      C48    3 C49  C53  C47
CONECT      C47    4 C48  O46 H471 H472
CONECT      O46    2 C47  C44
CONECT      C44    3 O46  O45  N43
CONECT      O45    1 C44
CONECT      N43    3 C44  C34 HN43
CONECT      C34    4 N43  C35  C32  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C36  C40  H39
CONECT      C32    3 C34  O33  N31
CONECT      O33    1 C32
CONECT      N31    3 C32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C23
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C23    4 P24  C1  H231 H232
CONECT      C1     4 C23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    2 C2  HO14
CONECT      O13    1 C2
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN43    1 N43
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H1     1 C1
CONECT     HO14    1 O14
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    33Z             82
HETNAM     33Z (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1
HETNAM   2 33Z R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-
HETNAM   3 33Z METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
FORMUL      33Z    C31 H38 N5 O7 P1

RESIDUE   340     40
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   O44
CONECT      N7     3 C3   C8   C12
CONECT      C8     3 N7   C9   C37
CONECT      C9     3 C4   C8   C19
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      C12    4 N7  H121 H122 H123
CONECT      C19    4 C9   O20 H191 H192
CONECT      O20    2 C19  C24
CONECT      C24    3 O20  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT      C37    4 C8  H371 H372 H373
CONECT      O44    2 C6   C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    340             40
HETNAM     340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DION
HETNAM   2 340 E
FORMUL      340    C18 H17 N1 O4

RESIDUE   341     16
CONECT      C3     3 C4   C2   F7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   F8
CONECT      C2     3 C3   C1   H2
CONECT      F8     1 C1
CONECT      C9     4 C5   O10  H9   H9A
CONECT      O10    2 C9  HO10
CONECT      F7     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO10    1 O10
END   
HET    341             16
HETNAM     341 (3,5-difluorophenyl)methanol
FORMUL      341    C7 H6 F2 O1

RESIDUE   342     51
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  C27
CONECT      C27    4 C31  N23 H271 H272
CONECT      N23    3 C27  C22  C24
CONECT      C22    4 N23  C21 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C21 H261 H262
CONECT      C21    4 C22  C26  O17  H21
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H21    1 C21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    342             51
HETNAM     342 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1
HETNAM   2 342 -YL)PHENOXY]PIPERIDINE
FORMUL      342    C22 H23 N3 O3

RESIDUE   343     81
CONECT      C49    3 C50  C48  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C48  H53
CONECT      C48    3 C49  C53  C47
CONECT      C47    4 C48  O46 H471 H472
CONECT      O46    2 C47  C44
CONECT      C44    3 O46  O45  N43
CONECT      O45    1 C44
CONECT      N43    3 C44  C34 HN43
CONECT      C34    4 N43  C35  C32  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  O42  C40
CONECT      O42    2 C41 HO42
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C36  C40  H39
CONECT      C32    3 C34  O33  N31
CONECT      O33    1 C32
CONECT      N31    3 C32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  O23
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN43    1 N43
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HO42    1 O42
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    343             81
HETNAM     343 (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1
HETNAM   2 343 -({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPRO
HETNAM   3 343 PYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID
FORMUL      343    C30 H36 N5 O9 P1

RESIDUE   344     22
CONECT      N4     2 C9   C6
CONECT      C9     3 N4   N5   H9
CONECT      N5     3 C9   C1   HN5
CONECT      C1     3 N5   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N4   C1   C5
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
END   
HET    344             22
HETNAM     344 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      344    C9 H7 N5 O1

RESIDUE   345     48
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C1   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      S22    4 C15  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26  C30  C39
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      C39    4 C25  C40 H391 H392
CONECT      C40    3 C39  N43  O44
CONECT      N43    3 C40  O45  HN
CONECT      O44    1 C40
CONECT      O45    2 N43  HO
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HN     1 N43
CONECT      HO     1 O45
END   
HET    345             48
HETNAM     345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRA
HETNAM   2 345 HYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE
FORMUL      345    C19 H20 Cl1 N1 O6 S1

RESIDUE   346     54
CONECT      F30    1 C12
CONECT      C12    3 F30  C13  C11
CONECT      C13    3 C12  O25  C8
CONECT      O25    2 C13  C26
CONECT      C26    4 O25  C27  C31  H26
CONECT      C27    4 C26  C29 H272 H271
CONECT      C29    4 C27  O28 H292 H291
CONECT      O28    2 C29  C31
CONECT      C31    4 C26  O28 H312 H311
CONECT      C8     3 C13  C9   H8
CONECT      C9     3 C8   O23  C10
CONECT      O23    2 C9   C24
CONECT      C24    4 O23  C30 H241 H242
CONECT      C30    4 C24 H303 H302 H301
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C14
CONECT      C14    4 C11  C15  N3   H14
CONECT      C15    3 C14  O2   O1
CONECT      O2     1 C15
CONECT      O1     2 C15  H1
CONECT      N3     3 C14  C1   H33
CONECT      C1     3 N3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   C5
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   H12  H11
CONECT      N2     2 C7   H21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H26    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H1     1 O1
CONECT      H33    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H21    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    346             54
HETSYN     346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-F
HETSYN   2 346 LUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACI
HETSYN   3 346 D
HETNAM     346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-
HETNAM   2 346 [(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID
FORMUL      346    C21 H24 F1 N3 O5

RESIDUE   347     63
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   C5   HN1
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S1     4 C8   O1   O2   C11
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C11    4 S1   C12 H111 H112
CONECT      C12    4 C11  C13  C16  C22
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C14  C15  C17
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      C17    3 N2   O3   O4
CONECT      O3     1 C17
CONECT      O4     2 C17  C18
CONECT      C18    4 O4   C19  C20  C21
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C18 H211 H212 H213
CONECT      C22    3 C12  O5   N3
CONECT      O5     1 C22
CONECT      N3     3 C22  O6   HN3
CONECT      O6     2 N3   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN3    1 N3
CONECT      HO6    1 O6
END   
HET    347             63
HETNAM     347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}M
HETNAM   2 347 ETHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLA
HETNAM   3 347 TE
FORMUL      347    C22 H31 N3 O6 S1

RESIDUE   348     67
CONECT      N1     3 C3  H1N1 H1N2
CONECT      C3     3 N1   N2   C4
CONECT      N2     2 C3   H2N
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29 H281 H282 H283
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H411 H412 H413
CONECT      C42    4 C18 H421 H422 H423
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2N    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    348             67
HETNAM     348 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-
HETNAM   2 348 3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARB
HETNAM   3 348 OXIMIDAMIDE
FORMUL      348    C27 H34 N4 O2

RESIDUE   349     58
CONECT      O32    1 S30
CONECT      S30    4 O32  O31  N33  C29
CONECT      O31    1 S30
CONECT      N33    3 S30  C34  C37
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 N33  C36  H37 H37A
CONECT      C29    3 S30  C28  C24
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  C23
CONECT      C23    4 C24  N22  H23 H23A
CONECT      N22    3 C23  C21 HN22
CONECT      C21    3 N22  N20  C5
CONECT      N20    2 C21  C8
CONECT      C8     3 N20  N7   N9
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   C5   H6
CONECT      C5     3 C21  C6   C2
CONECT      C2     4 C5   F4   F3   F1
CONECT      F4     1 C2
CONECT      F3     1 C2
CONECT      F1     1 C2
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C18    3 C13  C19  C17
CONECT      C19    3 C10  C18  H19
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 N14  C17  O16
CONECT      O16    1 C15
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN22    1 N22
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT      H17    1 C17
END   
HET    349             58
HETNAM     349 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(tri
HETNAM   2 349 fluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol
HETNAM   3 349 -2-one
FORMUL      349    C24 H21 F3 N6 O3 S1

RESIDUE   34A     20
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    34A             20
HETNAM     34A 3,4-DIMETHYLANILINE
FORMUL      34A    C8 H11 N1

RESIDUE   34B     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1 H2'2
CONECT      N4'    3 C4  H4'1 H4'2
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C5'    4 C5   C1C H5'1 H5'2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    34B             42
HETNAM     34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE
FORMUL      34B    C8 H20 B10 N4

RESIDUE   34C     28
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5   O1
CONECT      C7     4 C3   C8  HC71 HC72
CONECT      C8     3 C7   O2   O3
CONECT      C9     4 C10  O1  HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O1     2 C6   C9
CONECT      O2     1 C8
CONECT      O3     2 C8   HXT
CONECT     HC21    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HXT    1 O3
END   
HET    34C             28
HETNAM     34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID
FORMUL      34C    C11 H13 Cl1 O3

RESIDUE   34D     17
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C1     3 C2   C6   C
CONECT      C6     3 C5   C1   H6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HA
CONECT      O5     2 C5   H5
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 O2
CONECT      H5     1 O5
END   
HET    34D             17
HETNAM     34D 3,5-DIHYDROXYBENZOATE
FORMUL      34D    C7 H6 O4

RESIDUE   34E     46
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     4 CB   N    C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   ND  HG11 HG12
CONECT      N      3 CM   CA   H
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      NH     3 CQ   CZ2  CZ1
CONECT      CQ     4 NH   CI   HQ1  HQ2
CONECT      CI     4 CQ   OK   HI1  HI2
CONECT      OK     2 CI   CL
CONECT      CL     4 OK   HL1  HL2  HL3
CONECT      CZ2    4 NH   CE2 HZ21 HZ22
CONECT      CE2    4 CZ2  ND  HE21 HE22
CONECT      ND     3 CG1  CE2  CE1
CONECT      CE1    4 ND   CZ1 HE11 HE12
CONECT      CZ1    4 NH   CE1 HZ11 HZ12
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HQ1    1 CQ
CONECT      HQ2    1 CQ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HL3    1 CL
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HZ11    1 CZ1
CONECT     HZ12    1 CZ1
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H      1 N
END   
HET    34E             46
HETNAM     34E (3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-va
HETNAM   2 34E line
FORMUL      34E    C13 H27 N3 O3

RESIDUE   34F     31
CONECT      C1     3 N1   O1   H1
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      CL1    1 C8
CONECT      C2     4 N1   C3   H2   H2A
CONECT      O2     2 N1   HO2
CONECT      CL2    1 C9
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C6   PA1  H4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 CL1  C7   C9
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  HP1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    1 PA1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
END   
HET    34F             31
HETNAM     34F (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PRO
HETNAM   2 34F PYL}PHOSPHONIC ACID
FORMUL      34F    C10 H12 Cl2 N1 O5 P1

RESIDUE   34G     75
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  CBE  H4   H5
CONECT      CBE    4 CAJ  CAQ  CBF  H6
CONECT      CAQ    4 CBE  NBI  H7   H8
CONECT      NBI    3 CAQ  CAN  CBH
CONECT      CAN    4 NBI  CAM  H10  H11
CONECT      CAM    4 CAN  CAX  H12  H13
CONECT      CAX    3 CAM  CAG  CBD
CONECT      CAG    3 CAX  CAZ  H14
CONECT      CAZ    3 CAG  OAT  CBB
CONECT      OAT    2 CAZ  CAC
CONECT      CAC    4 OAT  H15  H16  H17
CONECT      CBB    3 CAZ  OAV  CAI
CONECT      OAV    2 CBB  CAE
CONECT      CAE    4 OAV  H18  H19  H20
CONECT      CAI    3 CBB  CBD  H21
CONECT      CBD    3 CAX  CAI  CBH
CONECT      CBH    4 NBI  CBD  CAP  H22
CONECT      CAP    4 CBH  CBF  H23  H24
CONECT      CBF    4 CBE  CAP  CAO  H25
CONECT      CAO    4 CBF  CBG  H26  H27
CONECT      CBG    4 CAO  NAR  CBC  H28
CONECT      NAR    3 CBG  CAK  H29
CONECT      CAK    4 NAR  CAL  H31  H32
CONECT      CAL    4 CAK  CAW  H33  H34
CONECT      CAW    3 CAL  CAF  CBC
CONECT      CAF    3 CAW  CAY  H35
CONECT      CBC    3 CBG  CAW  CAH
CONECT      CAH    3 CBC  CBA  H36
CONECT      CBA    3 CAH  OAU  CAY
CONECT      OAU    2 CBA  CAD
CONECT      CAD    4 OAU  H37  H38  H39
CONECT      CAY    3 CAF  CBA  OAS
CONECT      OAS    2 CAY  CAB
CONECT      CAB    4 OAS  H40  H41  H42
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CBE
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAG
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAE
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 CAI
CONECT      H22    1 CBH
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CBF
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 CBG
CONECT      H29    1 NAR
CONECT      H31    1 CAK
CONECT      H32    1 CAK
CONECT      H33    1 CAL
CONECT      H34    1 CAL
CONECT      H35    1 CAF
CONECT      H36    1 CAH
CONECT      H37    1 CAD
CONECT      H38    1 CAD
CONECT      H39    1 CAD
CONECT      H40    1 CAB
CONECT      H41    1 CAB
CONECT      H42    1 CAB
END   
HET    34G             75
HETSYN     34G (3beta,14beta)-6',7',10,11-tetramethoxyemetan
HETNAM     34G emetine
FORMUL      34G    C29 H40 N2 O4

RESIDUE   34H     23
CONECT      O4     2 C2   H4
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      O3     2 C7   HO3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 O4   C3   C1   H2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 O4
CONECT      H2     1 C2
END   
HET    34H             23
HETNAM     34H (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
FORMUL      34H    C9 H10 O4

RESIDUE   34I     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   N10  O26
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  S16  C19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  H17
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  N21  N24
CONECT      N21    3 C20  N22 HN21
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C20  C23
CONECT      C25    2 C18  N27
CONECT      O26    1 C9
CONECT      N27    1 C25
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     HN21    1 N21
END   
HET    34I             41
HETNAM     34I N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2
HETNAM   2 34I -oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
FORMUL      34I    C18 H14 N6 O2 S1

RESIDUE   34J     45
CONECT      C10    3 N09  N11  S22
CONECT      C13    3 C20  C12  C14
CONECT      C15    3 C14  C16 H151
CONECT      C20    3 C13  C18 H201
CONECT      C21    3 C12  S22 H211
CONECT      C26    3 C05  C27 H261
CONECT     CL17    1 C16
CONECT     CL19    1 C18
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  C27
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C26  C04  C06
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  N08  C23  H1
CONECT      N08    3 C07  N09  H2
CONECT      N09    3 C10  N08 H091
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  C21  N11
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15 CL17  C18
CONECT      C18    3 C20 CL19  C16
CONECT      S22    2 C10  C21
CONECT      C23    3 C07  O24  O25
CONECT      O24    2 C23  H3
CONECT      O25    1 C23
CONECT      C27    3 C26  C02  N28
CONECT      N28    3 C27  O29  O30
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT      H1     1 C07
CONECT      H2     1 N08
CONECT     H091    1 N09
CONECT     H141    1 C14
CONECT      H3     1 O24
END   
HET    34J             45
HETNAM     34J (2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophe
HETNAM   2 34J nyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
FORMUL      34J    C18 H15 Cl2 N5 O4 S1

RESIDUE   34K     41
CONECT      C15    3 C21  C14  C16
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C18 H201
CONECT      C21    3 C15  C20 H211
CONECT      C22    3 C14  S23 H221
CONECT      C24    3 C09  O25  O26
CONECT      C28    3 C01  C27 H281
CONECT      C01    3 C28  C02 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  N04  C07
CONECT      N04    3 C03  O05  O06
CONECT      O05    1 N04
CONECT      O06    1 N04
CONECT      C07    3 C03  C08  C27
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    3 C24  C08  N10
CONECT      N10    2 C09  N11
CONECT      N11    3 N10  C12 H111
CONECT      C12    3 N11  N13  S23
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  C22  N13
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C20  BR1
CONECT      S23    2 C22  C12
CONECT      O25    2 C24  H1
CONECT      O26    1 C24
CONECT      C27    3 C28  C07 H271
CONECT      BR1    1 C18
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 N11
CONECT     H161    1 C16
CONECT      H1     1 O25
CONECT     H271    1 C27
END   
HET    34K             41
HETNAM     34K (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydraziny
HETNAM   2 34K lidene}-3-(2-nitrophenyl)propanoic acid
FORMUL      34K    C18 H13 Br1 N4 O4 S1

RESIDUE   34L     27
CONECT      C01    3 C02  C06  S19
CONECT      C02    3 C01  C03  N17
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  C09
CONECT      N07    3 C05  C08  H3
CONECT      C08    3 N07  C09  O16
CONECT      C09    3 C06  C08  C10
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  N13  C14
CONECT      C12    3 N13  N15  H5
CONECT      N13    3 C11  C12  H6
CONECT      C14    3 C11  N15  H7
CONECT      N15    2 C12  C14
CONECT      O16    1 C08
CONECT      N17    2 C02  C18
CONECT      C18    3 N17  S19  H9
CONECT      S19    2 C01  C18
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 N07
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 N13
CONECT      H7     1 C14
CONECT      H9     1 C18
END   
HET    34L             27
HETNAM     34L (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,
HETNAM   2 34L 3]thiazolo[5,4-e]indol-7-one
FORMUL      34L    C13 H8 N4 O1 S1

RESIDUE   34M     48
CONECT      S1     2 C2   C25
CONECT      C2     4 S1   C5   H2   H2A
CONECT      C5     3 C2   N6   O9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   C10
CONECT      N8     2 C7   O9
CONECT      O9     2 C5   N8
CONECT      C10    3 C7   C11  C18
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C16  O20
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C10  C16  H18
CONECT      O20    2 C15  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      C25    3 S1   N26  N29
CONECT      N26    3 C25  C27  C34
CONECT      C27    3 N26  N28  C30
CONECT      N28    2 C27  N29
CONECT      N29    2 C25  N28
CONECT      C30    4 C27  H30 H30A H30B
CONECT      C34    3 N26  C35  C42
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C39  H37
CONECT      C39    3 C37  C40  O44
CONECT      C40    3 C39  C42  H40
CONECT      C42    3 C34  C40  H42
CONECT      O44    2 C39  C45
CONECT      C45    4 O44  H45 H45A H45B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    34M             48
HETNAM     34M 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4
HETNAM   2 34M H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
FORMUL      34M    C20 H19 N5 O3 S1

RESIDUE   34N     52
CONECT      C5     3 C6   C10  S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C11  C9
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 C12  N14  H13 H13A
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  C22  C18
CONECT      C20    3 C21  C23  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 F29  C27  C30
CONECT      F29    1 C28
CONECT      C27    3 C26  C28  H27
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C25  H31
CONECT      C25    3 C26  C31  C11
CONECT      C11    4 C8   C25  C12  H11
CONECT      C9     3 C8   C10  H9
CONECT      S2     4 C5   O3   O4   C1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      N14    3 C13  C15 HN14
CONECT      O16    1 C15
CONECT      C23    2 C20  N24
CONECT      N24    1 C23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    34N             52
HETNAM     34N 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl
HETNAM   2 34N )phenyl]propyl}benzamide
FORMUL      34N    C24 H21 F1 N2 O3 S1

RESIDUE   34O     38
CONECT      C8     4 O7   O9   H8   H8A
CONECT      C10    3 C3   N14  O11
CONECT      C6     3 C5   C1   O7
CONECT      C5     3 C6   C4   O9
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C10  C4   C2
CONECT      F25    1 C19
CONECT      C19    3 F25  C20  C18
CONECT      C20    3 C19  O23  C21
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  H24 H24A H24B
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  C16
CONECT      C16    4 C17  S15  H16 H16A
CONECT      S15    2 C16  C12
CONECT      C12    3 S15  N13  O11
CONECT      N13    2 C12  N14
CONECT      N14    2 C10  N13
CONECT      O11    2 C10  C12
CONECT      O7     2 C8   C6
CONECT      O9     2 C8   C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    34O             38
HETNAM     34O 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)s
HETNAM   2 34O ulfanyl]-1,3,4-oxadiazole
FORMUL      34O    C17 H13 F1 N2 O4 S1

RESIDUE   34P     64
CONECT      C16    3 O17  C18  N15
CONECT      O17    1 C16
CONECT      C18    4 C16  C21  N19  H18
CONECT      C21    4 C18  C22 H211 H212
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      N19    3 C18  C20 HN19
CONECT      C20    4 N19  C30 H201 H202
CONECT      C30    3 C20  O32  O31
CONECT      O32    2 C30 HO32
CONECT      O31    1 C30
CONECT      N15    3 C16  C11  C14
CONECT      C11    4 N15  C9   C12  H11
CONECT      C9     3 C11  O10  N8
CONECT      O10    1 C9
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N15  C13 H141 H142
CONECT      C1     3 C2   S5   H1
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C7
CONECT      S5     2 C1   C4
CONECT      C6     3 C2   N28  N29
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C9   C7   HN8
CONECT      N28    2 C6  HN28
CONECT      N29    3 C6  H291 H292
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HO32    1 O32
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     HN28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    34P             64
HETNAM     34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMIN
HETNAM   2 34P O(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      34P    C21 H32 N6 O4 S1

RESIDUE   34Q     46
CONECT      N1     3 C10  C1   C9
CONECT      N3     3 C3   HN3 HN3A
CONECT      C4     3 C2   O1   N2
CONECT      C5     4 C6   N2   H5   H5A
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C8   N2   H7   H7A
CONECT      C8     4 C6   C7   H8   H8A
CONECT      C10    3 N1   C17  O2
CONECT      C13    3 N5   C14  C12
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C10  C18  N4
CONECT      O2     1 C10
CONECT      C18    3 C17  N5   H18
CONECT      N5     2 C13  C18
CONECT      C14    3 C13  C15  N4
CONECT      N4     2 C17  C14
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  H11
CONECT      C1     4 N1   C2   H1   H1A
CONECT      C2     4 C4   C1   C3   H2
CONECT      C3     4 N3   C2   C9   H3
CONECT      C9     4 N1   C3   H9   H9A
CONECT      O1     1 C4
CONECT      N2     3 C4   C5   C7
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    34Q             46
HETNAM     34Q (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylc
HETNAM   2 34Q arbonyl)pyrrolidin-3-amine
FORMUL      34Q    C18 H21 N5 O2

RESIDUE   34R     67
CONECT      O30    1 C16
CONECT      C16    3 O30  C15  N17
CONECT      C15    3 C16  C14  H1
CONECT      C14    3 C15  C13  H2
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H3   H4   H5
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H6   H7   H8
CONECT      C06    3 C07  C05  H9
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H10  H11
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H12
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H13  H14
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H15  H16
CONECT      C31    3 C13  C05  H17
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C22  H18
CONECT      C22    3 C19  C40  C21
CONECT      C40    3 C22  C38  H19
CONECT      C38    3 C40  C37  H20
CONECT      C37    3 C38  C23  H21
CONECT      C23    3 C37  C21  H22
CONECT      C21    3 C22  C23  C20
CONECT      C20    4 N17  C21  C24  H23
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C24  C28  H28
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C06
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C32
CONECT      H13    1 N35
CONECT      H14    1 N35
CONECT      H15    1 N01
CONECT      H16    1 N01
CONECT      H17    1 C31
CONECT      H18    1 C19
CONECT      H19    1 C40
CONECT      H20    1 C38
CONECT      H21    1 C37
CONECT      H22    1 C23
CONECT      H23    1 C20
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
END   
HET    34R             67
HETSYN     34R (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 34R thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1
HETSYN   3 34R -one
HETNAM     34R (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 34R hoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-
HETNAM   3 34R en-1-one
FORMUL      34R    C30 H28 N6 O3

RESIDUE   34S     67
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C22  H1
CONECT      C22    3 C19  C40  C21
CONECT      C40    3 C22  C38  H2
CONECT      C38    3 C40  C37  H3
CONECT      C37    3 C38  C23  H4
CONECT      C23    3 C37  C21  H5
CONECT      C21    3 C22  C23  C20
CONECT      C20    4 N17  C21  C24  H6
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C24  C26  H7
CONECT      C26    3 C25  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C24  C28  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H14  H15  H16
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H17  H18  H19
CONECT      C06    3 C07  C05  H20
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H21  H22
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H23
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H24  H25
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H26  H27
CONECT      C31    3 C13  C05  H28
CONECT      H1     1 C19
CONECT      H2     1 C40
CONECT      H3     1 C38
CONECT      H4     1 C37
CONECT      H5     1 C23
CONECT      H6     1 C20
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C06
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C32
CONECT      H24    1 N35
CONECT      H25    1 N35
CONECT      H26    1 N01
CONECT      H27    1 N01
CONECT      H28    1 C31
END   
HET    34S             67
HETSYN     34S (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 34S thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1
HETSYN   3 34S -one
HETNAM     34S (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 34S hoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-
HETNAM   3 34S en-1-one
FORMUL      34S    C30 H28 N6 O3

RESIDUE   34T     27
CONECT      S      4 HS   O1   C8   O2
CONECT      HS     1 S
CONECT      O1     1 S
CONECT      C1     4 C2   N    H1   H1A
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H10 H10A H10B
CONECT      N      3 C1   C9   HN
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      O2     1 S
END   
HET    34T             27
HETNAM     34T (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroqui
HETNAM   2 34T noline
FORMUL      34T    C10 H13 N1 O2 S1

RESIDUE   34U     58
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  H4   H5
CONECT      C04    4 C03  O05  H6   H7
CONECT      O05    2 C04  C06
CONECT      C06    3 O05  C07  C11
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  N14
CONECT      C09    3 C08  C10  N12
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C06  C10  H10
CONECT      N12    3 C09  C13  C15
CONECT      C13    3 N12  N14  H11
CONECT      N14    2 C08  C13
CONECT      C15    3 N12  N16  C31
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  C30
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C17  C21  N23
CONECT      N23    3 C22  C24  C28
CONECT      C24    4 N23  C25  H15  H16
CONECT      C25    4 C24  C26  H17  H18
CONECT      C26    4 C25  C27  N29  H19
CONECT      C27    4 C26  C28  H20  H21
CONECT      C28    4 N23  C27  H22  H23
CONECT      N29    3 C26  H24  H25
CONECT      C30    3 C18  C31  H27
CONECT      C31    3 C15  C30  H28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C07
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 N29
CONECT      H25    1 N29
CONECT      H27    1 C30
CONECT      H28    1 C31
END   
HET    34U             58
HETNAM     34U 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin
HETNAM   2 34U -8-yl}piperidin-4-amine
FORMUL      34U    C24 H27 N5 O2

RESIDUE   34V     20
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C2   C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    34V             20
HETSYN     34V beta-L-ribulose; L-ribulose; ribulose
HETNAM     34V beta-L-ribulofuranose
FORMUL      34V    C5 H10 O5

RESIDUE   34W     59
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  H4
CONECT      C05    4 N04  C06  H5   H6
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  C12
CONECT      C09    4 N08  C10  C14  H7
CONECT      C10    4 C09  C11  H8   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 N08  C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  N19
CONECT      C18    3 C13  C17  H15
CONECT      N19    3 C17  C20  H16
CONECT      C20    3 N19  N21  N25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H17
CONECT      C23    3 C22  C24  C31
CONECT      C24    3 C23  N25  N26
CONECT      N25    2 C20  C24
CONECT      N26    3 C24  C27  H18
CONECT      C27    4 N26  C28  C30  H19
CONECT      C28    4 C27  C29  H20  H21
CONECT      C29    4 C28  C30  H22  H23
CONECT      C30    4 C27  C29  H24  H25
CONECT      C31    4 C23  F32  F33  F34
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 N19
CONECT      H17    1 C22
CONECT      H18    1 N26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
END   
HET    34W             59
HETNAM     34W N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethy
HETNAM   2 34W l)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminon
HETNAM   3 34W aphthalen-9-yl]-2-oxoethyl}acetamide
FORMUL      34W    C23 H25 F3 N6 O2

RESIDUE   34X     37
CONECT      FAP    1 CAO
CONECT      CAO    3 FAP  CAN  CAC
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAA  HAM
CONECT      CAA    3 CAM  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAO  CAB  NAD
CONECT      NAD    3 CAC  CAE  HAD
CONECT      CAE    3 NAD  OAQ  NAF
CONECT      OAQ    1 CAE
CONECT      NAF    3 CAE  NAG  HAF
CONECT      NAG    3 NAF  CAH  CAR
CONECT      CAH    3 NAG  CAI  HAH
CONECT      CAR    3 NAG  NAW  NAS
CONECT      NAW    3 CAR HAW1 HAW2
CONECT      NAS    2 CAR  CAI
CONECT      CAI    3 CAH  NAS  CAJ
CONECT      CAJ    3 CAI  CAK  CAT
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAV  HAL
CONECT      CAV    3 CAL  CAU  HAV
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAJ  CAU  HAT
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 NAD
CONECT      HAF    1 NAF
CONECT      HAH    1 CAH
CONECT     HAW1    1 NAW
CONECT     HAW2    1 NAW
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT      HAL    1 CAL
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
END   
HET    34X             37
HETNAM     34X 1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)URE
HETNAM   2 34X A
FORMUL      34X    C16 H14 F1 N5 O1

RESIDUE   34Y     77
CONECT      C10    4 C11  C08  C41  H1
CONECT      C11    4 C10  H2   H3   H4
CONECT      C12    3 C13  C17  H5
CONECT      C13    3 C12  C14  N01
CONECT      C14    3 C13  C15  C40
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H7
CONECT      C18    3 C16  C19  N22
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  N23
CONECT      N01    3 C13  C02  H9
CONECT      C02    3 N01  N03  O04
CONECT      N03    3 C02  C05  H10
CONECT      O04    1 C02
CONECT      C05    3 N03  N06  C09
CONECT      N06    2 C05  O07
CONECT      O07    2 N06  C08
CONECT      C08    3 C10  O07  C09
CONECT      C09    3 C05  C08  H11
CONECT      N21    3 C20  N22  H12
CONECT      N22    2 C18  N21
CONECT      N23    3 C20  C24  H13
CONECT      C24    3 N23  C25  O26
CONECT      C25    3 C24  C27  C31
CONECT      O26    1 C24
CONECT      C27    3 C25  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H16
CONECT      C31    3 C25  C30  H17
CONECT      C32    4 C29  N33  H18  H19
CONECT      N33    3 C32  C34  C38
CONECT      C34    4 N33  C35  H21  H22
CONECT      C35    4 C34  N36  H23  H24
CONECT      N36    3 C35  C37  C39
CONECT      C37    4 N36  C38  H26  H27
CONECT      C38    4 N33  C37  H28  H29
CONECT      C39    4 N36  H30  H31  H32
CONECT      C40    4 C14  H33  H34  H35
CONECT      C41    4 C10  H36  H37  H38
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 N01
CONECT      H10    1 N03
CONECT      H11    1 C09
CONECT      H12    1 N21
CONECT      H13    1 N23
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C41
CONECT      H37    1 C41
CONECT      H38    1 C41
END   
HET    34Y             77
HETNAM     34Y 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[
HETNAM   2 34Y 5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]
HETNAM   3 34Y -1H-pyrazol-5-yl}benzamide
FORMUL      34Y    C30 H36 N8 O3

RESIDUE   34Z     15
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   CL3  C2
CONECT      CL3    1 C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O2   O1
CONECT      O2     1 C
CONECT      O1     2 C    H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 O1
END   
HET    34Z             15
HETNAM     34Z 3,4-dichlorobenzoate
FORMUL      34Z    C7 H4 Cl2 O2

RESIDUE   351     67
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C6   C10  C40
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C39
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 C15  C17  C38
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C38
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25 HN24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  O31
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C38    3 C16  C20  H38
CONECT      C39    3 C12  C15  C40
CONECT      C40    3 C9   C39  H40
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    351             67
HETNAM     351 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridi
HETNAM   2 351 n-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
FORMUL      351    C33 H27 N5 O2

RESIDUE   352     40
CONECT      C1     4 C2   C13  O20  C21
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     3 C4   C8   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      N9     3 C10  C11  HN9
CONECT      C10    4 C8   N9   C19  H10
CONECT      C11    3 N9   S12  N15
CONECT      S12    2 C11  C13
CONECT      C13    4 C1   S12  C14  C17
CONECT      C14    3 C13  N15  O16
CONECT      N15    2 C11  C14
CONECT      O16    1 C14
CONECT      C17    4 C13  H17 H17A H17B
CONECT      F18    1 C5
CONECT      C19    4 C10  H19 H19A H19B
CONECT      O20    2 C1  HO20
CONECT      C21    4 C1   H21 H21A H21B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    352             40
HETNAM     352 (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydro
HETNAM   2 352 xy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
FORMUL      352    C15 H19 F1 N2 O2 S1

RESIDUE   353     55
CONECT      C1     3 C5   C10  H1
CONECT      C2     3 C6   C10  H2
CONECT      C3     3 C4   C11  H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C1   C14  H5
CONECT      C6     3 C2   C14  H6
CONECT      C7     3 C9   C13  H7
CONECT      C8     3 C11  C15  H8
CONECT      C9     3 C7   N26  H9
CONECT      C10    3 C1   C2   N27
CONECT      C11    3 C3   C8   N29
CONECT      C12    3 C4   C15  O32
CONECT      C13    3 C7   C16  O32
CONECT      C14    3 C5   C6   F34
CONECT      C15    3 C8   C12  F35
CONECT      C16    3 C13  C17 CL36
CONECT      C17    3 C16  N26  N28
CONECT      C18    3 C19  C21  H18
CONECT      C19    3 C18  N27  H19
CONECT      C20    3 C21  C22  C23
CONECT      C21    3 C18  C20  O33
CONECT      C22    3 C20  N27  O30
CONECT      C23    3 C20  N29  O31
CONECT      C24    4 C25  H24 H24A H24B
CONECT      C25    4 C24  O33  H25 H25A
CONECT      N26    2 C9   C17
CONECT      N27    3 C10  C19  C22
CONECT      N28    3 C17 HN28 HN2A
CONECT      N29    3 C11  C23 HN29
CONECT      O30    1 C22
CONECT      O31    1 C23
CONECT      O32    2 C12  C13
CONECT      O33    2 C21  C25
CONECT      F34    1 C14
CONECT      F35    1 C15
CONECT     CL36    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
END   
HET    353             55
HETNAM     353 N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl
HETNAM   2 353 }-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine
HETNAM   3 353 -3-carboxamide
FORMUL      353    C25 H19 Cl1 F2 N4 O4

RESIDUE   354     57
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  C8
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   S9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C8A  C7   H8
CONECT      S9     4 C6   O91  O9   N10
CONECT      O91    2 S9   H91
CONECT      O9     2 S9   HO9
CONECT      N10    3 S9   C11  H10
CONECT      C11    3 N10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  C17
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C17    4 C14  O17  N    H17
CONECT      O17    2 C17  H1
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OT
CONECT      O      2 C    HO
CONECT      OT     1 C
CONECT      C4     3 C4A  O4   N3
CONECT      O4     2 C4   HO4
CONECT      N3     2 C2   C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 O91
CONECT      HO9    1 O9
CONECT      H10    1 N10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H1     1 O17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HO     1 O
CONECT      HO4    1 O4
END   
HET    354             57
HETNAM     354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROX
HETNAM   2 354 Y)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-G
HETNAM   3 354 LUTAMIC ACID
FORMUL      354    C20 H23 N5 O8 S1

RESIDUE   355     75
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N5
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   N1   N5
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C32
CONECT      C8     4 C7   N2   H7   H8
CONECT      N2     3 C8   C9   C27
CONECT      C9     3 N2   O1   N3
CONECT      O1     1 C9
CONECT      N3     3 C9   C10  C25
CONECT      C10    4 N3   C11  H9   H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    4 C13  C15  C17  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C11  C15  H19  H20
CONECT      C17    3 C14  O2   N4
CONECT      O2     1 C17
CONECT      N4     3 C17  C18  H21
CONECT      C18    4 N4   C19  H22  H23
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C20  C22  H25
CONECT      C22    3 C21  C23  H26
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C19  C23  H28
CONECT      C25    3 N3   O3   C26
CONECT      O3     1 C25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 N2   C26  C28
CONECT      C28    3 C27  C29  H29
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C31  H31
CONECT      C31    3 C26  C30  H32
CONECT      C32    3 C7   C33  H33
CONECT      C33    3 C32  O4   N5
CONECT      O4     1 C33
CONECT      N5     3 C2   C6   C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 N4
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C32
END   
HET    355             75
HETNAM     355 trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]p
HETNAM   2 355 yrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3
HETNAM   3 355 (2H)-yl}methyl)cyclohexanecarboxamide
FORMUL      355    C33 H33 N5 O4

RESIDUE   356     63
CONECT      C1     3 N2   C3   C4
CONECT      N2     3 C1   C5   C6
CONECT      C3     3 C1   N7   N8
CONECT      C4     3 C1   N9   O10
CONECT      C5     3 N2   N7   N11
CONECT      C6     4 N2   C12  H61  H62
CONECT      N7     2 C3   C5
CONECT      N8     3 C3   C13  C14
CONECT      N9     3 C4   C13  C15
CONECT      O10    1 C4
CONECT      N11    3 C5   C16  C17
CONECT      C12    2 C6   C18
CONECT      C13    3 N8   N9   O19
CONECT      C14    4 N8  H141 H142 H143
CONECT      C15    4 N9   C20 H151 H152
CONECT      C16    4 N11  C21 H161 H162
CONECT      C17    4 N11  C22 H171 H172
CONECT      C18    2 C12  C23
CONECT      O19    1 C13
CONECT      C20    3 C15  N24  N25
CONECT      C21    4 C16  C26  N27  H21
CONECT      C22    4 C17  C26 H221 H222
CONECT      C23    4 C18 H231 H232 H233
CONECT      N24    2 C20  C28
CONECT      N25    2 C20  C29
CONECT      C26    4 C21  C22 H261 H262
CONECT      N27    3 C21 H271 H272
CONECT      C28    3 N24  C30  C31
CONECT      C29    3 N25  C30  C32
CONECT      C30    3 C28  C29  C33
CONECT      C31    3 C28  C34  H31
CONECT      C32    4 C29 H321 H322 H323
CONECT      C33    3 C30  C35  H33
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    356             63
HETSYN     356 Linagliptin
HETNAM     356 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl
HETNAM   2 356 -1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-pur
HETNAM   3 356 ine-2,6-d ione
FORMUL      356    C25 H28 N8 O2

RESIDUE   357     52
CONECT      C2     3 C3   O8   N1
CONECT      C3     3 C2   C4   N1'
CONECT      C4     3 C3   C5   C7'
CONECT      C5     3 C4   C10  C6
CONECT      O8     1 C2
CONECT      C10    4 C5   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C1'    3 C7'  C6B  C2B
CONECT      C7'    4 C4   C1' H7'1 H7'2
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   H71  H72  H73
CONECT      N1     3 C2   C6   HN1
CONECT      N1'    3 C3   C6'  C2'
CONECT      C6'    4 N1' H6'1 H6'2 H6'3
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O4' H3'1 H3'2
CONECT      O4'    2 C3'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C6B    3 C1'  C5B  H6'
CONECT      C5B    3 C6B  C4'  H5'
CONECT      C4'    3 C5B  C3B  H4'
CONECT      C3B    3 C4'  C8'  C2B
CONECT      C8'    4 C3B H8'1 H8'2 H8'3
CONECT      C2B    3 C1'  C3B  H2'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT      H6'    1 C6B
CONECT      H5'    1 C5B
CONECT      H4'    1 C4'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H2'    1 C2B
END   
HET    357             52
HETNAM     357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-M
HETNAM   2 357 ETHYLBENZYL)PYRIDIN-2(1H)-ONE
FORMUL      357    C20 H28 N2 O2

RESIDUE   358     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL2  C6
CONECT      CL2    1 C5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   C11
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F1   C20
CONECT      F1     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  F2
CONECT      F2     1 C21
CONECT      C22    4 C13  C23  C26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N2  H241 H242
CONECT      N2     3 C24  C25  HN2
CONECT      C25    4 N2   C26 H251 H252
CONECT      C26    4 C22  C25 H261 H262
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN2    1 N2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    358             55
HETNAM     358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERID
HETNAM   2 358 IN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
FORMUL      358    C26 H22 Cl2 F2 N2 O1

RESIDUE   359     89
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C19    4 C18  C2   H19 H19A
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25  H21 H21A
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   HN3 HN3A
CONECT      C1     4 C5   C28  H1   H1A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H9   H9A
CONECT      C8     4 C9   H8   H8A  H8B
CONECT      N2     3 C26  HN2 HN2A
CONECT      C13    3 C12  C6   H13
CONECT      C12    3 C13  C3   H12
CONECT      C3     3 C12  C4   N7
CONECT      C4     3 C3   C27  C28
CONECT      C27    3 C4   C6   H27
CONECT      C6     3 C13  C27  O6
CONECT      N7     3 C3   C29  HN7
CONECT      C29    3 N7   C28  H29
CONECT      C28    3 C1   C4   C29
CONECT      O6     2 C6   C7
CONECT      C7     4 O6   C32  H7   H7A
CONECT      C11    3 C10  C33  H11
CONECT      C10    3 C11  C31  H10
CONECT      C31    3 C10  C32  H31
CONECT      C32    3 C7   C31  C30
CONECT      C30    3 C32  C33  H30
CONECT      C33    3 C11  C30  C34
CONECT      C34    3 C33  O8   O7
CONECT      O8     2 C34  HO8
CONECT      O7     1 C34
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN6    1 N6
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      HO8    1 O8
END   
HET    359             89
HETNAM     359 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)
HETNAM   2 359 methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfo
HETNAM   3 359 nylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic
HETNAM   4 359  acid
FORMUL      359    C34 H39 N7 O8 S1

RESIDUE   35A     65
CONECT      C      3 C1   C4   C17
CONECT      C1     3 C    C15  H1
CONECT      C2     3 C3   C8   H2
CONECT      C3     3 C2   C5   H3
CONECT      O      2 C4   C25
CONECT      C4     4 C    O    H41  H42
CONECT      C5     3 C3   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C25  C27  N28
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C12  C16 H111 H112
CONECT      C12    4 C11  C13  C24  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      C15    3 C1   C16  N
CONECT      C16    4 C11  C15 H161 H162
CONECT      N      2 C15  C18
CONECT      C17    3 C    C18  H17
CONECT      C18    3 N    C17  N19
CONECT      N19    3 C18  S    C23
CONECT      S      4 N19  C20  O21  O22
CONECT      C20    4 S   H201 H202 H203
CONECT      O21    1 S
CONECT      O22    1 S
CONECT      C23    4 N19 H231 H232 H233
CONECT      C24    4 C12 H241 H242 H243
CONECT      C25    3 O    C7   O26
CONECT      O26    1 C25
CONECT      C27    4 C7  H271 H272 H273
CONECT      N28    3 C7  H281 H282
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 N28
CONECT     H282    1 N28
END   
HET    35A             65
HETNAM     35A N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRI
HETNAM   2 35A CYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXA
HETNAM   3 35A EN-19-YL]-N-METHYLMETHANESULFONAMIDE
FORMUL      35A    C24 H33 N3 O4 S1

RESIDUE   35B     54
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      C2     3 N1   O1   N2
CONECT      C3     3 C4   C8   N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      N1     3 C1   C2   HN
CONECT      C7     3 C6   C8   C9
CONECT      O1     1 C2
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  S1
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  C13  S1
CONECT      C13    3 C12  O2   O3
CONECT      C14    4 C15  O4   H14 H14A
CONECT      C15    3 C14  O5   O6
CONECT      C16    4 C17  C21  N2   H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      N2     3 C2   C3   C16
CONECT      S1     2 C9   C12
CONECT      O2     2 C13  HO2
CONECT      O3     1 C13
CONECT      O4     2 C11  C14
CONECT      O5     2 C15  HO5
CONECT      O6     1 C15
CONECT      BR1    1 C10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HO2    1 O2
CONECT      HO5    1 O5
CONECT      H1B    1 C1
CONECT      HN     1 N1
END   
HET    35B             54
HETNAM     35B 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarba
HETNAM   2 35B moyl)amino]phenyl}thiophene-2-carboxylic acid
FORMUL      35B    C21 H23 Br1 N2 O6 S1

RESIDUE   35C     14
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL10
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      CL9    1 C3
CONECT     CL10    1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    35C             14
HETNAM     35C 3,5-dichlorobenzene-1,2-diol
FORMUL      35C    C6 H4 Cl2 O2

RESIDUE   35D     61
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  C09
CONECT      C05    4 N04  C06  H4   H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C06  C08  C10  H8
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 N04  C08  H11  H12
CONECT      C10    3 C07  N11  C19
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  N18
CONECT      N18    2 C17  C19
CONECT      C19    3 C10  N18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  C24  H17
CONECT      C22    4 C21  N23  H18  H19
CONECT      N23    3 C22  C24  C25
CONECT      C24    4 C21  N23  H20  H21
CONECT      C25    3 N23  C26  N34
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C28  C32  N34
CONECT      N34    2 C25  C33
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
END   
HET    35D             61
HETNAM     35D 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin
HETNAM   2 35D -2-yl)piperidin-1-yl]ethanone
FORMUL      35D    C27 H27 N5 O2

RESIDUE   35E     54
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  H2   H3
CONECT      C03    4 C02  C04  C08  H4
CONECT      C04    4 C03  C05  H5   H6
CONECT      C05    4 C04  N06  H7   H8
CONECT      N06    3 C05  C07  C09
CONECT      C07    4 N06  C08  H9   H10
CONECT      C08    4 C03  C07  H11  H12
CONECT      C09    3 N06  N10  C14
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H13
CONECT      C12    3 C11  N13  H14
CONECT      N13    2 C12  C14
CONECT      C14    3 C09  N13  O15
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  C19  H15
CONECT      C17    4 C16  N18  H16  H17
CONECT      N18    3 C17  C19  C20
CONECT      C19    4 C16  N18  H18  H19
CONECT      C20    3 N18  C21  N29
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C23  C27  N29
CONECT      N29    2 C20  C28
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C27
END   
HET    35E             54
HETNAM     35E [1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl
HETNAM   2 35E )piperidin-4-yl]methanol
FORMUL      35E    C22 H25 N5 O2

RESIDUE   35F     42
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   C3
CONECT      C10    3 C15  C11  C9
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C1   N21  N18
CONECT      C20    3 N21  N19  H20
CONECT      C22    3 C24  O23  N16
CONECT      C24    3 C22  O28  C25
CONECT      C26    3 C27  C25  H26
CONECT      O23    1 C22
CONECT      O28    2 C24  C27
CONECT      C27    3 C26  O28  H27
CONECT      C25    3 C24  C26  H25
CONECT      N16    3 C22  C12 HN16
CONECT      C12    3 C13  N16  C11
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C13  C15  H14
CONECT      C9     3 C5   C10  N8
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8  H141
CONECT      C3     3 C6   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C4   C17  C2
CONECT      N21    2 C17  C20
CONECT      N19    3 C20  N18 HN19
CONECT      N18    2 C17  N19
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN19    1 N19
CONECT     H141    1 N7
END   
HET    35F             42
HETNAM     35F N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}
HETNAM   2 35F furan-2-carboxamide
FORMUL      35F    C20 H14 N6 O2

RESIDUE   35G     35
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    35G             35
HETNAM     35G GUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      35G    C10 H12 N5 O7 P1

RESIDUE   35H     55
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   H4
CONECT      C6     3 C4   C5   C7
CONECT      C7     4 C6   C8   O10  H5
CONECT      C8     4 C7   O9   H6   H7
CONECT      O9     2 C8   H8
CONECT      C11    4 C1   N12  H9   H10
CONECT      C15    3 C19  C21  C13
CONECT      C17    3 C18  C19  H11
CONECT      C18    3 C17  S22  C20
CONECT      C19    3 C15  C17  H12
CONECT      C21    3 C15  C20  H13
CONECT      O25    1 S22
CONECT      C27    3 C29  C28  H14
CONECT      C30    3 C26  C28  H15
CONECT      C31    3 C26  C29  H16
CONECT      S22    4 C18  O25  O24  N23
CONECT      O24    1 S22
CONECT      N23    3 S22  C26  H17
CONECT      C26    3 C30  C31  N23
CONECT      C29    3 C27  C31  H18
CONECT      C28    3 C27  C30  H19
CONECT      C20    3 C18  C21  H20
CONECT      C13    3 C15  O16  N12
CONECT      O16    1 C13
CONECT      N12    3 C11  C13  C14
CONECT      C14    4 N12  H21  H22  H23
CONECT      O10    2 C7   H24
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 O9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 N23
CONECT      H18    1 C29
CONECT      H19    1 C28
CONECT      H20    1 C20
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 O10
END   
HET    35H             55
HETNAM     35H N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(pheny
HETNAM   2 35H lsulfamoyl)benzamide
FORMUL      35H    C23 H24 N2 O5 S1

RESIDUE   35I     66
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C19
CONECT      N03    3 C02  N04  C12
CONECT      N04    2 N03  C05
CONECT      C05    3 N04  C06  H1
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C06  C10  C12
CONECT      C12    4 N03  C11  C13  H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 C02  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  C39
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H13  H14  H15
CONECT      C25    3 C22  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  H16  H17  H18
CONECT      C28    3 C25  C29  H19
CONECT      C29    3 C28  C30  C39
CONECT      C30    4 C29  C31  H20  H21
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  N33  H22
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H23  H24
CONECT      N36    2 C34  C37
CONECT      C37    3 C31  N36  N38
CONECT      N38    3 C37  H25  H26
CONECT      C39    3 C21  C29  H27
CONECT      H1     1 C05
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 N35
CONECT      H24    1 N35
CONECT      H25    1 N38
CONECT      H26    1 N38
CONECT      H27    1 C39
END   
HET    35I             66
HETSYN     35I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 35I thoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1
HETSYN   3 35I H)-yl)pro p-2-en-1-one
HETNAM     35I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 35I hoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin
HETNAM   3 35I -2(1H)-yl ]prop-2-en-1-one
FORMUL      35I    C27 H27 F3 N6 O3

RESIDUE   35J     18
CONECT      CAJ    3 SAB  NAI  H1
CONECT      SAB    1 CAJ
CONECT      NAI    3 CAJ  CAG  H2
CONECT      CAG    4 NAI  CAK  H3   H4
CONECT      CAK    3 CAG  CAE  CAF
CONECT      CAE    3 CAK  CAC  H5
CONECT      CAC    3 CAE  CAD  H6
CONECT      CAD    3 CAC  NAH  H7
CONECT      NAH    2 CAD  CAF
CONECT      CAF    3 CAK  NAH  H8
CONECT      H1     1 CAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H2     1 NAI
END   
HET    35J             18
HETNAM     35J N-(pyridin-3-ylmethyl)thioformamide
FORMUL      35J    C7 H8 N2 S1

RESIDUE   35K     32
CONECT      C1     3 C2   C4   H1
CONECT      N1     3 C6   C7   H2
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   C9
CONECT      N2     3 C5   C8   H3
CONECT      O2     1 C8
CONECT      C3     3 C2   C6   H4
CONECT      N3     3 C11  H5   H6
CONECT      O3     2 C12  H8
CONECT      C4     3 C1   C5   H9
CONECT      O4     1 C12
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 N1   C3   C5
CONECT      C7     3 N1   O1   C8
CONECT      C8     3 N2   O2   C7
CONECT      C9     4 C2   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 N3   C10  C12  H14
CONECT      C12    3 O3   O4   C11
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H8     1 O3
CONECT      H9     1 C4
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
END   
HET    35K             32
HETNAM     35K (2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-
HETNAM   2 35K 6-yl)butanoic acid
FORMUL      35K    C12 H13 N3 O4

RESIDUE   35M     40
CONECT      O3     1 C6
CONECT      C6     3 O3   C5   N
CONECT      C5     3 C6   C4   C
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O4   C1
CONECT      O4     2 C2   HB
CONECT      C1     3 C2   C    H1
CONECT      C      3 C5   C1   HA
CONECT      N      3 C6   C7   H
CONECT      C7     3 N    C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  O2   C9
CONECT      O2     2 C10  H2
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      C13    3 C11  N1   C14
CONECT      N1     2 C13  C17
CONECT      C17    3 N1   C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C15  O1   O
CONECT      O1     1 C18
CONECT      O      2 C18  HC
CONECT      H      1 N
CONECT      H4     1 C4
CONECT      HA     1 C
CONECT      H3     1 C3
CONECT      HB     1 O4
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      HC     1 O
CONECT      H2     1 O2
END   
HET    35M             40
HETNAM     35M 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl
HETNAM   2 35M ]pyridine-4-carboxylic acid
FORMUL      35M    C19 H14 N2 O5

RESIDUE   35N     37
CONECT      CU     4 NA   NB   NC   ND
CONECT      NA     3 CU   C1A  C4A
CONECT      C1A    3 NA   C2A  HAN
CONECT      C2A    3 C1A  C3A  H1
CONECT      C3A    3 C2A  C4A  H2
CONECT      C4A    3 NA   C3A  HBN
CONECT      NB     3 CU   C1B  C4B
CONECT      C1B    3 NB   C2B  H3
CONECT      C2B    3 C1B  C3B  H4
CONECT      C3B    3 C2B  C4B  H5
CONECT      C4B    3 NB   C3B  H6
CONECT      NC     3 CU   C1C  C4C
CONECT      C1C    3 NC   C2C  HCN
CONECT      C2C    3 C1C  C3C  H7
CONECT      C3C    3 C2C  C4C  H8
CONECT      C4C    3 NC   C3C  HDN
CONECT      ND     3 CU   C1D  C4D
CONECT      C1D    3 ND   C2D  H9
CONECT      C2D    3 C1D  C3D  H10
CONECT      C3D    3 C2D  C4D  H11
CONECT      C4D    3 ND   C3D  H12
CONECT      HAN    1 C1A
CONECT      H1     1 C2A
CONECT      H2     1 C3A
CONECT      HBN    1 C4A
CONECT      H3     1 C1B
CONECT      H4     1 C2B
CONECT      H5     1 C3B
CONECT      H6     1 C4B
CONECT      HCN    1 C1C
CONECT      H7     1 C2C
CONECT      H8     1 C3C
CONECT      HDN    1 C4C
CONECT      H9     1 C1D
CONECT      H10    1 C2D
CONECT      H11    1 C3D
CONECT      H12    1 C4D
END   
HET    35N             37
HETNAM     35N Copper(II) tetrapyrrole 
FORMUL      35N    C16 H16 Cu1 N4

RESIDUE   35O     53
CONECT      C4     4 C1   C5   H1   H2
CONECT      C1     4 C4   C2   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C5   H7   H8
CONECT      C5     4 C4   C3   N8   H9
CONECT      N8     3 C5   C11  N9
CONECT      C11    3 N8   N13  C12
CONECT      N13    3 C11  C14  H10
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H11
CONECT      C12    3 C11  C10  C16
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    2 C16  C14
CONECT      C14    3 N13  N15  N18
CONECT      N18    3 C14  C19  H12
CONECT      C19    4 N18  C20  C21  H13
CONECT      C20    4 C19  H14  H15  H16
CONECT      C21    3 C19  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H17
CONECT      C24    3 N23  C29  C25
CONECT      C29    3 C24  C28  H18
CONECT      C28    3 C29  C27  H19
CONECT      C27    3 C28  O30  C26
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  H20  H21  H22
CONECT      C26    3 C27  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 N13
CONECT      H11    1 C10
CONECT      H12    1 N18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 N23
CONECT      H18    1 C29
CONECT      H19    1 C28
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C26
CONECT      H24    1 C25
END   
HET    35O             53
HETNAM     35O N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d
HETNAM   2 35O ]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
FORMUL      35O    C20 H24 N6 O3

RESIDUE   35P     44
CONECT      C24    3 C23  C19  H1
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C22  C20  H4
CONECT      C20    3 C21  C19  H5
CONECT      C19    3 C24  C20  O1
CONECT      O1     2 C19  C2
CONECT      C2     4 O1   C3   H6   H7
CONECT      C3     3 C2   O18  N4
CONECT      O18    1 C3
CONECT      N4     3 C3   C5   H8
CONECT      C5     4 N4   C6   C8   H9
CONECT      C6     3 C5   O17  H10
CONECT      O17    1 C6
CONECT      C8     4 C5   N7   S11  H11
CONECT      N7     3 C8   C9   H12
CONECT      S11    2 C8   C10
CONECT      C10    4 S11  C12  C15  C9
CONECT      C12    4 C10  H14  H15  H16
CONECT      C15    4 C10  H17  H18  H19
CONECT      C9     4 N7   C10  C13  H20
CONECT      C13    3 C9   O14  O16
CONECT      O14    1 C13
CONECT      O16    2 C13  H21
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 N7
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C9
CONECT      H21    1 O16
END   
HET    35P             44
HETSYN     35P OPEN FORM - PENICILLIN V
HETNAM     35P (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)am
HETNAM   2 35P ino]ethyl}-1,3-thiazolidine-4-carboxylic acid
FORMUL      35P    C16 H20 N2 O5 S1

RESIDUE   35Q     72
CONECT      FAD    1 CBN
CONECT      CBN    4 FAD  FAE  FAF  CBI
CONECT      FAE    1 CBN
CONECT      FAF    1 CBN
CONECT      CBI    3 CBN  CAO  CBG
CONECT      CAO    3 CBI  CBJ  H1
CONECT      CBJ    3 CAO  OAC  NAZ
CONECT      OAC    1 CBJ
CONECT      NAZ    3 CBJ  CAL  H33
CONECT      CAL    3 NAZ  CBG  H2
CONECT      CBG    3 CBI  CAL  CBB
CONECT      CBB    3 CBG  OAB  NAY
CONECT      OAB    1 CBB
CONECT      NAY    3 CBB  CBF  H4
CONECT      CBF    3 NAY  CAN  CBH
CONECT      CAN    3 CBF  CBE  H5
CONECT      CBH    3 CBF  NBM  CAK
CONECT      NBM    3 CBH  CAV  CAW
CONECT      CAV    4 NBM  CAR  H6   H7
CONECT      CAR    4 CAV  NBK  H8   H9
CONECT      NBK    3 CAR  CAA  CAS
CONECT      CAA    4 NBK  H11  H12  H13
CONECT      CAS    4 NBK  CAW  H14  H15
CONECT      CAW    4 NBM  CAS  H16  H17
CONECT      CAK    3 CBH  CAJ  H18
CONECT      CAJ    3 CAK  CBE  H19
CONECT      CBE    3 CAN  CAJ  CBD
CONECT      CBD    3 CBE  CAM  CAI
CONECT      CAM    3 CBD  CBC  H20
CONECT      CAI    3 CBD  CAG  H21
CONECT      CAG    3 CAI  CAH  H22
CONECT      CAH    3 CAG  CBC  H23
CONECT      CBC    3 CAM  CAH  CAX
CONECT      CAX    4 CBC  NBL  H24  H25
CONECT      NBL    3 CAX  CAT  C4
CONECT      CAT    4 NBL  H28  H29  C1
CONECT      H1     1 CAO
CONECT      H2     1 CAL
CONECT      H4     1 NAY
CONECT      H5     1 CAN
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAW
CONECT      H17    1 CAW
CONECT      H18    1 CAK
CONECT      H19    1 CAJ
CONECT      H20    1 CAM
CONECT      H21    1 CAI
CONECT      H22    1 CAG
CONECT      H23    1 CAH
CONECT      H24    1 CAX
CONECT      H25    1 CAX
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      C1     4 CAT  O1   H10  H26
CONECT      O1     2 C1   C3
CONECT      C3     4 O1   C4   H27  H30
CONECT      C4     4 NBL  C3   H31  H32
CONECT      H10    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 NAZ
END   
HET    35Q             72
HETNAM     35Q N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,
HETNAM   2 35Q 1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydr
HETNAM   3 35Q opyridine-3-carboxamide
FORMUL      35Q    C29 H32 F3 N5 O3

RESIDUE   35R     51
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N7
CONECT      N3     3 C2   C4   H1
CONECT      C4     4 N3   C5   C6   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C4   C5   H5   H6
CONECT      N7     3 C2   C8   H7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   N10  H8
CONECT      N10    3 C9   N12  H9
CONECT      N12    2 N10  C13
CONECT      C13    3 C8   N12  C14
CONECT      C14    3 C13  N15  N30
CONECT      N15    3 C14  C16  H10
CONECT      C16    3 N15  C17  C29
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  C28
CONECT      C20    4 C19  N21  H13  H14
CONECT      N21    3 C20  C23  C27
CONECT      C23    4 N21  C24  H16  H17
CONECT      C24    4 C23  O25  H18  H19
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H20  H21
CONECT      C27    4 N21  C26  H22  H23
CONECT      C28    3 C19  C29  H24
CONECT      C29    3 C16  C28  N30
CONECT      N30    2 C14  C29
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C9
CONECT      H9     1 N10
CONECT      H10    1 N15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
END   
HET    35R             51
HETNAM     35R 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimi
HETNAM   2 35R dazol-2-yl]-1H-pyrazol-4-yl}urea
FORMUL      35R    C19 H23 N7 O2

RESIDUE   35S     70
CONECT      CL1    1 C9
CONECT      C9     3 CL1  C24  C27
CONECT      C24    3 C9   C25  H1
CONECT      C25    3 C24  C6   H2
CONECT      C27    3 C9   C28  H3
CONECT      C28    3 C27  C6   H4
CONECT      C6     3 C25  C28  C7
CONECT      C7     4 C6   N2   C16  H5
CONECT      N2     3 C7   C8   C11
CONECT      C8     4 N2   C10  C5   H6
CONECT      C11    3 N2   O1   C12
CONECT      O1     1 C11
CONECT      C12    4 C11  C13  C15  C26
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    3 C13  O2   O3
CONECT      O2     2 C14  H9
CONECT      O3     1 C14
CONECT      C15    4 C12  C16  H10  H11
CONECT      C16    4 C7   C15  C17  H12
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C17  C21  H16
CONECT      C10    4 C8   C23  H17  H18
CONECT      C23    4 C10  H19  H20  H21
CONECT      C26    4 C12  H22  H23  H24
CONECT      C29    3 C30  N1   C3
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C4   H26
CONECT      C4     3 C31  C5   H27
CONECT      C5     3 C8   C4   N1
CONECT      N1     2 C29  C5
CONECT      C1     4 C2   C3   H28  H29
CONECT      C2     4 C1   C3   H30  H31
CONECT      C3     4 C29  C1   C2   H32
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 O2
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C4
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C3
END   
HET    35S             70
HETNAM     35S {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1
HETNAM   2 35S S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxop
HETNAM   3 35S iperidin-3-yl}acetic acid
FORMUL      35S    C31 H32 Cl2 N2 O3

RESIDUE   35T     73
CONECT      C17    3 C16  C6   H1
CONECT      C16    3 C17  CL2  C15
CONECT      CL2    1 C16
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C14  C6   H4
CONECT      C6     3 C17  C13  C19
CONECT      C19    4 C6   C22  C29  H5
CONECT      C22    4 C19  C4   H6   H7
CONECT      C4     4 C22  C21  C24  C5
CONECT      C21    4 C4   C23  H8   H9
CONECT      C23    3 C21  O3   O2
CONECT      O3     1 C23
CONECT      O2     2 C23  H10
CONECT      C24    4 C4   H11  H12  H13
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C18  C29
CONECT      C18    4 N1   C20  C2   H14
CONECT      C20    4 C18  S1   H15  H16
CONECT      C29    4 C19  N1   C7   H17
CONECT      C7     3 C29  C8   C12
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   C10  H19
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C7   C11  H21
CONECT      S1     4 C20  O4   O5   N2
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N2     3 S1   C25  C28
CONECT      C25    4 N2   C26  H22  H23
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C26  C28  H26  H27
CONECT      C28    4 N2   C27  H28  H29
CONECT      C1     4 C2   C3   H30  H31
CONECT      C2     4 C18  C1   C3   H32
CONECT      C3     4 C1   C2   H33  H34
CONECT      H1     1 C17
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C19
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 O2
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C29
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C3
END   
HET    35T             73
HETNAM     35T {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1
HETNAM   2 35T S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-me
HETNAM   3 35T thyl-2-oxopiperidin-3-yl}acetic acid
FORMUL      35T    C29 H34 Cl2 N2 O5 S1

RESIDUE   35V     51
CONECT      CAJ    3 CAU  CAW  H1
CONECT      CAU    3 CAJ  OAC  CAT
CONECT      OAC    2 CAU  H2
CONECT      CAT    3 CAU  OAB  CAF
CONECT      OAB    2 CAT  H3
CONECT      CAF    3 CAT  CAH  H4
CONECT      CAH    3 CAF  CAW  H5
CONECT      CAW    3 CAJ  CAH  CAZ
CONECT      CAZ    4 CAW  OAD  CAP  H6
CONECT      OAD    2 CAZ  H7
CONECT      CAP    4 CAZ  NAQ  H8   H9
CONECT      NAQ    3 CAP  CAM  H10
CONECT      CAM    4 NAQ  CAO  H12  H13
CONECT      CAO    4 CAM  CAV  H14  H15
CONECT      CAV    3 CAO  CAK  CAG
CONECT      CAK    3 CAV  CAY  H16
CONECT      CAY    3 CAK  OAR  CAX
CONECT      OAR    2 CAY  CAA
CONECT      CAA    4 OAR  H17  H18  H19
CONECT      CAG    3 CAV  CAI  H20
CONECT      CAI    3 CAG  CAX  H21
CONECT      CAX    3 CAY  CAI  OAS
CONECT      OAS    2 CAX  CAN
CONECT      CAN    4 OAS  CAL  H22  H23
CONECT      CAL    4 CAN  SAE  H24  H25
CONECT      SAE    2 CAL  H26
CONECT      H1     1 CAJ
CONECT      H2     1 OAC
CONECT      H3     1 OAB
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAZ
CONECT      H7     1 OAD
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 NAQ
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAK
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAG
CONECT      H21    1 CAI
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H26    1 SAE
END   
HET    35V             51
HETNAM     35V 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)
HETNAM   2 35V phenyl]ethyl}amino)ethyl]benzene-1,2-diol
FORMUL      35V    C19 H25 N1 O5 S1

RESIDUE   35W     43
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C4   N8   H3   H4
CONECT      C10    3 C13  C9   C11
CONECT      N12    2 N8   C11
CONECT      C13    3 C10  C14  C18
CONECT      C17    3 N15  C18  N22
CONECT      C20    3 C21  N19  C23
CONECT      C21    3 C20  N22  H5
CONECT      C24    3 C23  C25  H6
CONECT      C28    3 C23  C27  H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      N8     3 C7   N12  C9
CONECT      C9     3 C10  N8   H11
CONECT      C11    3 C10  N12  H12
CONECT      C14    3 C13  N15  H13
CONECT      N15    3 C17  C14  H14
CONECT      C18    3 C13  C17  N19
CONECT      N19    2 C20  C18
CONECT      N22    2 C17  C21
CONECT      C23    3 C20  C24  C28
CONECT      C25    3 C24  N26  H15
CONECT      N26    2 C25  C27
CONECT      C27    3 C28  N26  H16
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 N15
CONECT      H15    1 C25
CONECT      H16    1 C27
END   
HET    35W             43
HETNAM     35W 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrol
HETNAM   2 35W o[2,3-b]pyrazine
FORMUL      35W    C21 H16 N6

RESIDUE   35X     39
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H2
CONECT      C10    3 C9   N11  H3
CONECT      C13    3 N11  C14  N18
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  N22  H6
CONECT      C24    3 C19  C23  H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C1   C3   H11  H12
CONECT      C3     4 C2   N4   H13  H14
CONECT      N4     3 C5   C3   N8
CONECT      N8     2 C7   N4
CONECT      C9     3 C6   C10  C14
CONECT      N11    3 C10  C13  H15
CONECT      C14    3 C13  C9   N15
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  C19
CONECT      N18    2 C13  C17
CONECT      C19    3 C20  C24  C16
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  H16
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N11
CONECT      H16    1 C23
END   
HET    35X             39
HETNAM     35X 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrol
HETNAM   2 35X o[2,3-b]pyrazine
FORMUL      35X    C17 H16 N6

RESIDUE   35Y     22
CONECT      O1     1 C7
CONECT      O      1 C
CONECT      N3     3 C6   C7   HN3
CONECT      C      3 O    CA   OXT
CONECT      N4     2 N5   C8
CONECT      CA     4 C    C6   N    HA
CONECT      N5     2 N4   N6
CONECT      C6     4 N3   CA   H6   H6A
CONECT      N6     2 N5   N7
CONECT      C7     3 O1   N3   C8
CONECT      N7     3 N6   C8   HN7
CONECT      C8     3 N4   C7   N7
CONECT      N      3 CA   H    H2
CONECT      HN3    1 N3
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    35Y             22
HETNAM     35Y 3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine
FORMUL      35Y    C5 H8 N6 O3

RESIDUE   35Z     58
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C4   C8   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H7
CONECT      N10    2 C11  C9
CONECT      C11    3 N10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C15    3 C16  C13  N19
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  N19  C20
CONECT      C21    4 N22  C20  H11  H12
CONECT      N22    3 C21  C23  H13
CONECT      C23    3 C17  N22  O24
CONECT      C30    3 C32  N27  O31
CONECT      C32    3 C30  C33  H14
CONECT      C33    3 C32  H16  H17
CONECT      O2     2 C1   C3
CONECT      C9     3 C7   N10  N14
CONECT      C13    3 C12  C15  N14
CONECT      N14    2 C9   C13
CONECT      N19    3 C15  C18  H19
CONECT      C20    4 C18  C21  C25  C29
CONECT      O24    1 C23
CONECT      C25    4 C20  C26  H20  H21
CONECT      C26    4 C25  N27  H22  H23
CONECT      N27    3 C30  C26  C28
CONECT      C28    4 N27  C29  H24  H25
CONECT      C29    4 C20  C28  H26  H27
CONECT      O31    1 C30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 N22
CONECT      H14    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H19    1 N19
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    35Z             58
HETNAM     35Z 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-s
HETNAM   2 35Z piro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-pipe
HETNAM   3 35Z ridine]-4-one
FORMUL      35Z    C25 H25 N5 O3

RESIDUE   361     36
CONECT      F21    1 C5
CONECT      C5     3 F21  C6   C4
CONECT      C6     3 C5   F27  C1
CONECT      F27    1 C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C9
CONECT      C2     3 C3   F22  C1
CONECT      F22    1 C2
CONECT      C1     3 C6   C2   H1
CONECT      C9     4 C3   C14  C10  H9
CONECT      C14    4 C9   N23  C13  H14
CONECT      N23    3 C14 HN23 HN2A
CONECT      C13    4 C14  N12  H13 H13A
CONECT      N12    3 C13  C29  C11
CONECT      C29    3 N12  C19  C23
CONECT      C19    3 C29  N18  C20
CONECT      N18    2 C19  C11
CONECT      C11    3 N12  N18  C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C29  C22  H23
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    361             36
HETNAM     361 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimi
HETNAM   2 361 dazo[1,2-a:4,5-c']dipyridin-7-amine
FORMUL      361    C16 H13 F3 N4

RESIDUE   362     30
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C1   N5   H2
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   N9   H3
CONECT      C15    3 C14  N16  H4
CONECT      C17    3 C22  C14  C18
CONECT      C22    3 C17  N21  H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C7   C2
CONECT      N5     2 C4   C6
CONECT      N9     3 C8   C11  H8
CONECT      C11    3 N9   C12  N16
CONECT      C12    3 C7   C11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  C17  N13
CONECT      N16    2 C15  C11
CONECT      C18    3 C17  N19  H9
CONECT      N19    3 C18  N21  H10
CONECT      N21    2 C22  N19
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C15
CONECT      H5     1 C22
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 N9
CONECT      H9     1 C18
CONECT      H10    1 N19
END   
HET    362             30
HETNAM     362 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]p
HETNAM   2 362 yrazine
FORMUL      362    C14 H10 N6

RESIDUE   363     21
CONECT      N3     3 C5   C2   H1
CONECT      C5     3 N3   C6   N10
CONECT      C6     3 C5   C1   N7
CONECT      C8     3 N7   C9   C11
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 N3   C1   H3
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   N10  H4
CONECT      N10    2 C5   C9
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  N13  H5
CONECT      N13    3 C12  N15  H6
CONECT      N15    2 N13  C16
CONECT      C16    3 C11  N15  H7
CONECT      H1     1 N3
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 N13
CONECT      H7     1 C16
END   
HET    363             21
HETNAM     363 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
FORMUL      363    C9 H7 N5

RESIDUE   364     49
CONECT      CAM    3 CAI  CAV  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAW
CONECT      CAW    3 CAV  CAS  CAO
CONECT      CAS    3 CAW  CAX  HAS
CONECT      CAO    3 CAW  CAK  HAO
CONECT      CAK    3 CAO  CAP  HAK
CONECT      CAP    3 CAK  CAX  HAP
CONECT      CAX    3 CAS  CAP  CAY
CONECT      CAY    3 CAX  CAT  CAQ
CONECT      CAT    3 CAY  NAZ  HAT
CONECT      CAQ    3 CAY  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  NAZ  HAR
CONECT      NAZ    3 CAT  CAR  CAU
CONECT      CAU    4 NAZ  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    1 PBB
CONECT      OAE    2 PBB HOAE
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    2 PBC HOAF
CONECT      OAG    2 PBC HOAG
CONECT      OAB    1 PBC
CONECT      OAC    2 CBA HOAC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
CONECT     HOAC    1 OAC
END   
HET    364             49
HETSYN     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-P
HETSYN   2 364 YRIDINIUM
HETNAM     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRID
HETNAM   2 364 INIUM
FORMUL      364    C19 H20 N1 O7 P2 1+

RESIDUE   365     66
CONECT      O3P    2 P   HOP3
CONECT      B      4 O1   C12  O2'  O3'
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C17  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O19
CONECT      C17    4 C10  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      O19    2 C16  C20
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22 HO23
CONECT      O2P    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HO23    1 O23
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
END   
HET    365             66
HETSYN     365 3-AMINOMETHYL-7-(3-HYDROXY-PROPOXY)-3H-BENZO[C][1,2]OXA
HETSYN   2 365 BOROL-1-OL modified adenosine
HETNAM     365 [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-y
HETNAM   2 365 l)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuida
HETNAM   3 365 bicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.
HETNAM   4 365 0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphat
HETNAM   5 365 e
FORMUL      365    C21 H27 B1 N6 O10 P1 1-

RESIDUE   367     51
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03  N20
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  C13
CONECT      C10    3 C01  C11  H10
CONECT      C11    3 C10  C14  C17
CONECT      C13    3 C06  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      C17    3 C11  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      N20    3 C02  C21  H20
CONECT      C21    3 N20  O22  C27
CONECT      O22    1 C21
CONECT      C27    3 C21  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S36
CONECT      C32    3 C27  C31  H32
CONECT      S36    4 C31  O38  O42  O43
CONECT      O38    2 S36  C44
CONECT      O42    1 S36
CONECT      O43    1 S36
CONECT      C44    4 O38  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  H47
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H20    1 N20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 O47
END   
HET    367             51
HETNAM     367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}
HETNAM   2 367 AMINO)CARBONYL]BENZENESULFONATE
FORMUL      367    C21 H21 N3 O5 S1

RESIDUE   368     49
CONECT      C01    3 C02  C06  B07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      B07    3 C01  O08  O11
CONECT      O08    2 B07  C09
CONECT      C09    4 O08  C10 H091 H092
CONECT      C10    4 C09  O11  C27  H10
CONECT      O11    2 B07  C10
CONECT      C12    4 C04  C13  O18  H12
CONECT      C13    4 C12  NP4 H131 H132
CONECT      NP4    3 C13  C15  HP4
CONECT      C15    3 NP4  NP6  NP7
CONECT      NP6    3 C15 HP61 HP62
CONECT      NP7    2 C15  HP7
CONECT      O18    2 C12  C19
CONECT      C19    3 O18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  NP5  H24
CONECT      NP5    2 C24  C26
CONECT      C26    3 C21  NP5  H26
CONECT      C27    4 C10  O28 H271 H272
CONECT      O28    2 C27  H28
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HP4    1 NP4
CONECT     HP61    1 NP6
CONECT     HP62    1 NP6
CONECT      HP7    1 NP7
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 O28
END   
HET    368             49
HETNAM     368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROX
HETNAM   2 368 YMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINAT
HETNAM   3 368 E
FORMUL      368    C18 H21 B1 N4 O5

RESIDUE   369     45
CONECT      C10    3 C9   O2   C17
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C18  H23
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   C7
CONECT      O1     2 C6   HO1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C4   C8
CONECT      O2     2 C10  C11
CONECT      C11    3 C12  O2   C16
CONECT      C14    3 C13  C15  O3
CONECT      O3     2 C14  HO3
CONECT      C16    3 C15  C11  H16
CONECT      C17    3 C10  C2   C18
CONECT      C18    3 C19  C23  C17
CONECT      C20    3 C19  C21  H20
CONECT      O4     2 C22  HO4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      HO4    1 O4
END   
HET    369             45
HETNAM     369 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphth
HETNAM   2 369 alen-2-ol
FORMUL      369    C23 H18 O4

RESIDUE   36A     59
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C27  HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 SD   C4'  HD   HDA
CONECT      SD     2 CD   CG
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C27    4 N6   C28  H27 H27A
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C29  C31 CL34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT     CL34    1 C30
CONECT      C4'    4 CD   C3'  O4'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H4'    1 C4'
CONECT     HOXT    1 OXT
END   
HET    36A             59
HETNAM     36A (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino
HETNAM   2 36A )-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)meth
HETNAM   3 36A ylthio)butanoic acid
FORMUL      36A    C21 H25 Cl1 N6 O5 S1

RESIDUE   36C     37
CONECT      FAW    1 CAV
CONECT      CAV    3 FAW  CAY  CAU
CONECT      CAY    3 CAV  CAZ  H1
CONECT      CAZ    3 CAY  CAS  H2
CONECT      CAU    3 CAV  CAT  H3
CONECT      CAT    3 CAU  CAS  H4
CONECT      CAS    3 CAZ  CAT  CAR
CONECT      CAR    4 CAS  NAQ  H5   H6
CONECT      NAQ    3 CAR  CAP  H7
CONECT      CAP    3 NAQ  CAC  NAO
CONECT      CAC    3 CAP  CAB  NAD
CONECT      CAB    3 CAC  OAA  OBA
CONECT      OAA    1 CAB
CONECT      OBA    2 CAB  H8
CONECT      NAD    2 CAC  CAE
CONECT      CAE    3 NAD  CAF  CAN
CONECT      CAF    3 CAE  CAG  H9
CONECT      CAG    3 CAF  CAH  H10
CONECT      NAO    2 CAP  CAN
CONECT      CAN    3 CAE  NAO  CAM
CONECT      CAM    3 CAN  CAH  H11
CONECT      CAH    3 CAG  CAM  CAI
CONECT      CAI    4 CAH  FAJ  FAK  FAL
CONECT      FAJ    1 CAI
CONECT      FAK    1 CAI
CONECT      FAL    1 CAI
CONECT      H1     1 CAY
CONECT      H2     1 CAZ
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 NAQ
CONECT      H8     1 OBA
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAM
END   
HET    36C             37
HETNAM     36C 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxalin
HETNAM   2 36C e-2-carboxylic acid
FORMUL      36C    C17 H11 F4 N3 O2

RESIDUE   36D     40
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C2   C7   H4
CONECT      O1     2 C7   H5
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     3 C2   S1   C6
CONECT      S1     2 C3   C4
CONECT      C4     3 S1   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C3   C5   H10
CONECT      C7     4 C1   O1   C8   H11
CONECT      C8     3 C7   O2   N2
CONECT      O2     1 C8
CONECT      N2     3 C8   C9   H12
CONECT      C9     4 N2   C10  C13  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C11  H18  H19  H20
CONECT      C13    3 C9   O3   O4
CONECT      O3     1 C13
CONECT      O4     2 C13  H21
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C1
CONECT      H5     1 O1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 N2
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 O4
END   
HET    36D             40
HETNAM     36D N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]
HETNAM   2 36D -L-norvaline
FORMUL      36D    C13 H20 N2 O4 S1

RESIDUE   36E     18
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAG  HAB
CONECT      FAC    1 CAI
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  NAK
CONECT      CAG    3 CAB  CAF  NAL
CONECT      FAH    1 CAI
CONECT      CAI    4 FAC  FAH  CAJ  FAM
CONECT      CAJ    3 CAI  NAK  NAL
CONECT      NAK    3 CAF  CAJ HNAK
CONECT      NAL    2 CAG  CAJ
CONECT      FAM    1 CAI
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAK    1 NAK
END   
HET    36E             18
HETNAM     36E 2-(trifluoromethyl)-1H-benzimidazole
FORMUL      36E    C8 H5 F3 N2

RESIDUE   36F     66
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      OAB    1 CAX
CONECT      OAC    1 CBA
CONECT      CAD    3 CAE  CAY  HAD
CONECT      CAE    3 CAD  CBB  HAE
CONECT      CAF    3 CAY  CBC  HAF
CONECT      CAG    3 CAZ  NBE  HAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAM  HAI HAIA
CONECT      CAJ    4 CAH  CAN  HAJ HAJA
CONECT      CAK    4 CAL  CAO  HAK HAKA
CONECT      CAL    4 CAK  CAP  HAL HALA
CONECT      CAM    4 CAI  CAZ  HAM HAMA
CONECT      CAN    4 CAJ  CBD  HAN HANA
CONECT      CAO    4 CAK  NBE  HAO HAOA
CONECT      CAP    4 CAL  NBF  HAP HAPA
CONECT      CAQ    4 SAW  CBG  HAQ HAQA
CONECT      NAR    2 NAS  CAZ
CONECT      NAS    2 NAR  NBE
CONECT      NAT    3 CAX  CBG HNAT
CONECT      NAU    3 CAX  CBH HNAU
CONECT      OAV    2 CBA  CBB
CONECT      SAW    2 CAQ  CBD
CONECT      CAX    3 OAB  NAT  NAU
CONECT      CAY    3 CAA  CAD  CAF
CONECT      CAZ    3 CAG  CAM  NAR
CONECT      CBA    3 OAC  OAV  NBF
CONECT      CBB    3 CAE  OAV  CBC
CONECT      CBC    3 CAF  CBB  NBF
CONECT      CBD    4 CAN  SAW  CBH  HBD
CONECT      NBE    3 CAG  CAO  NAS
CONECT      NBF    3 CAP  CBA  CBC
CONECT      CBG    4 CAQ  NAT  CBH  HBG
CONECT      CBH    4 NAU  CBD  CBG  HBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
CONECT     HNAU    1 NAU
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
END   
HET    36F             66
HETNAM     36F 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi
HETNAM   2 36F eno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)b
HETNAM   3 36F utyl]-1,3-benzoxazol-2(3H)-one
FORMUL      36F    C24 H32 N6 O3 S1

RESIDUE   36G     39
CONECT      CAF    4 CAE  NAH HAF1 HAF2
CONECT      CAE    4 CAF  CA0 HAE1 HAE2
CONECT      CAC    3 CAB  CAK  CA0
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAI  HAA
CONECT      CAI    3 CAA  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAC  CAJ  NAH
CONECT      CAO    3 OAT  NAP  NAH
CONECT      OAT    1 CAO
CONECT      NAP    3 CAO  CAQ  HAP
CONECT      CA0    4 CAE  CAC HA01 HA02
CONECT      CAQ    3 NAP  CAU  CAR
CONECT      CAU    3 CAQ  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAS  HAW
CONECT      CAS    3 CAW  CAR  HAS
CONECT      CAR    3 CAQ  CAS  OAG
CONECT      NAH    3 CAF  CAK  CAO
CONECT      OAG    2 CAR  CAH
CONECT      CAH    4 OAG HAH1 HAH2 HAH3
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 NAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
END   
HET    36G             39
HETNAM     36G N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxam
HETNAM   2 36G ide
FORMUL      36G    C17 H18 N2 O2

RESIDUE   36H     68
CONECT      N12    3 C13  C11 H121
CONECT      C13    3 N12  C14  C30
CONECT      C15    3 C14  C16 H151
CONECT      C20    4 C21  C19  N23 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  N17 H221 H222
CONECT      C24    4 N23 H242 H243 H241
CONECT      C26    4 C25  O27 H261 H262
CONECT      C28    3 C16  F29  C30
CONECT      C1     4 C2  H013 H011 H012
CONECT      C2     4 C1   C3   N4  H021
CONECT      C3     4 C2  H032 H031 H033
CONECT      N4     3 C2   C5   N8
CONECT      C5     3 N4   C6  H051
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8  H071
CONECT      N8     2 N4   C7
CONECT      C9     3 C6   N10  C33
CONECT      N10    2 C9   C11
CONECT      C11    3 N12  N10  N31
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  C28  N17
CONECT      N17    3 C22  C16  C18
CONECT      C18    4 N17  C19 H182 H181
CONECT      C19    4 C20  C18 H192 H191
CONECT      N23    3 C20  C24  C25
CONECT      C25    4 C26  N23 H252 H251
CONECT      O27    2 C26 H271
CONECT      F29    1 C28
CONECT      C30    3 C13  C28 H301
CONECT      N31    2 C11  C32
CONECT      C32    3 N31  C33 H321
CONECT      C33    3 C9   C32  C34
CONECT      C34    4 C33 H342 H341 H343
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H013    1 C1
CONECT     H011    1 C1
CONECT     H012    1 C1
CONECT     H021    1 C2
CONECT     H032    1 C3
CONECT     H031    1 C3
CONECT     H033    1 C3
CONECT     H051    1 C5
CONECT     H071    1 C7
CONECT     H141    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H271    1 O27
CONECT     H301    1 C30
CONECT     H321    1 C32
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H343    1 C34
END   
HET    36H             68
HETNAM     36H 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-m
HETNAM   2 36H ethylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl
HETNAM   3 36H )amino)ethan-1-ol
FORMUL      36H    C25 H34 F1 N7 O1

RESIDUE   36I     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAE
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   SAI
CONECT      C6     3 N1   C5   CAA
CONECT      CAA    3 C6   CAH  HAA
CONECT      CAE    3 C2   CAF  CAM
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAO  HAG
CONECT      CAH    3 CAA  SAI  HAH
CONECT      SAI    2 C5   CAH
CONECT      CAM    3 CAE  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAG  CAN  HAO
CONECT      CAP    4 NAQ  CAS  HAP HAPA
CONECT      NAQ    3 C4   CAP  CAR
CONECT      CAR    4 NAQ  CAU  HAR HARA
CONECT      CAS    4 CAP  OAT  HAS HASA
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 CAR  OAT  HAU HAUA
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
END   
HET    36I             36
HETNAM     36I 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
FORMUL      36I    C16 H15 N3 O1 S1

RESIDUE   36J     47
CONECT      CAO    4 CAL  CAW  H1   H2
CONECT      CAL    4 CAO  CAM  H3   H4
CONECT      CAM    4 CAL  CAV  H5   H6
CONECT      CAV    4 CAM  CAA  OAP  H7
CONECT      CAA    4 CAV  H8   H9   H10
CONECT      OAP    2 CAV  CAQ
CONECT      CAQ    3 OAP  OAB  CAU
CONECT      OAB    1 CAQ
CONECT      CAU    3 CAQ  CAS  CAT
CONECT      CAS    3 CAU  OAD  CAH
CONECT      OAD    2 CAS  H11
CONECT      CAH    3 CAS  CAR  H12
CONECT      CAR    3 CAH  OAC  CAI
CONECT      OAC    2 CAR  H13
CONECT      CAI    3 CAR  CAT  H14
CONECT      CAT    3 CAU  CAI  CAG
CONECT      CAG    3 CAT  CAF  H15
CONECT      CAF    3 CAG  CAJ  H16
CONECT      CAJ    4 CAF  CAK  H17  H18
CONECT      CAK    4 CAJ  CAN  H19  H20
CONECT      CAN    4 CAK  CAW  H21  H22
CONECT      CAW    4 CAO  CAN  OAE  H23
CONECT      OAE    2 CAW  H24
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAV
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 OAD
CONECT      H12    1 CAH
CONECT      H13    1 OAC
CONECT      H14    1 CAI
CONECT      H15    1 CAG
CONECT      H16    1 CAF
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAK
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAW
CONECT      H24    1 OAE
END   
HET    36J             47
HETNAM     36J (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,1
HETNAM   2 36J 0-octahydro-1H-2-benzoxacyclotetradecin-1-one
FORMUL      36J    C18 H24 O5

RESIDUE   36K     41
CONECT      CAF    4 CAE HAF1 HAF2 HAF3
CONECT      CAE    4 CAF  NAD HAE1 HAE2
CONECT      NAD    3 CAE  CAC  CAM
CONECT      CAC    3 NAD  CAB  CAK
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAI  HAA
CONECT      CAI    3 CAA  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAC  CAJ  NAL
CONECT      NAL    2 CAK  CAM
CONECT      CAM    3 NAD  NAL  NAN
CONECT      NAN    3 CAM  CAO  HAN
CONECT      CAO    3 NAN  OAT  NAP
CONECT      OAT    1 CAO
CONECT      NAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 NAP  CAU  CAR
CONECT      CAU    3 CAQ  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAS  HAW
CONECT      CAS    3 CAW  CAR  HAS
CONECT      CAR    3 CAQ  CAS  OAG
CONECT      OAG    2 CAR  CAH
CONECT      CAH    4 OAG HAH1 HAH2 HAH3
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAN    1 NAN
CONECT      HAP    1 NAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
END   
HET    36K             41
HETNAM     36K 1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea
FORMUL      36K    C17 H18 N4 O2

RESIDUE   36L     91
CONECT      CAO    4 CAS  CAN  H1   H2
CONECT      CAS    4 CAO  OAT  CAU  H3
CONECT      OAT    2 CAS  H4
CONECT      CAU    4 CAS  CBA  OBB  CAV
CONECT      CBA    4 CAU  H5   H6   H7
CONECT      OBB    2 CAU  CAV
CONECT      CAV    4 CAU  OBB  CAW  H8
CONECT      CAW    3 CAV  CAX  H9
CONECT      CAX    3 CAW  CAY  H10
CONECT      CAY    4 CAX  CAZ  CAC  H11
CONECT      CAZ    4 CAY  H12  H13  H14
CONECT      CAC    4 CAY  CAB  OAD  H15
CONECT      CAB    4 CAC  CAA  H16  H17
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 OAD  OAG  CAF
CONECT      OAG    1 CAE
CONECT      CAF    4 CAE  CAA  H18  H19
CONECT      CAA    4 CAB  CAF  CAH  H20
CONECT      CAH    4 CAA  CAI  H21  H22
CONECT      CAI    3 CAH  CAJ  H23
CONECT      CAJ    3 CAI  CAK  H24
CONECT      CAK    3 CAJ  OAL  OAM
CONECT      OAL    1 CAK
CONECT      OAM    2 CAK  CAN
CONECT      CAN    4 CAO  OAM  CAP  H25
CONECT      CAP    4 CAN  CAR  CAQ  H26
CONECT      CAR    4 CAP  H27  H28  H29
CONECT      CAQ    4 CAP  OBC  CBD  H30
CONECT      OBC    2 CAQ  CBE
CONECT      CBE    4 OBC  H31  H32  H33
CONECT      CBD    3 CAQ  CBG  CBF
CONECT      CBG    4 CBD  H34  H35  H36
CONECT      CBF    3 CBD  CBH  H37
CONECT      CBH    3 CBF  CBI  H38
CONECT      CBI    3 CBH  CBJ  H39
CONECT      CBJ    3 CBI  CBL  CBK
CONECT      CBL    4 CBJ  H40  H41  H42
CONECT      CBK    3 CBJ  CBM  H43
CONECT      CBM    3 CBK  NBN  CBQ
CONECT      NBN    2 CBM  CBO
CONECT      CBO    3 NBN  CBR  OBP
CONECT      CBR    4 CBO  H44  H45  H46
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    3 CBM  OBP  H47
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAS
CONECT      H4     1 OAT
CONECT      H5     1 CBA
CONECT      H6     1 CBA
CONECT      H7     1 CBA
CONECT      H8     1 CAV
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 CAY
CONECT      H12    1 CAZ
CONECT      H13    1 CAZ
CONECT      H14    1 CAZ
CONECT      H15    1 CAC
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAF
CONECT      H19    1 CAF
CONECT      H20    1 CAA
CONECT      H21    1 CAH
CONECT      H22    1 CAH
CONECT      H23    1 CAI
CONECT      H24    1 CAJ
CONECT      H25    1 CAN
CONECT      H26    1 CAP
CONECT      H27    1 CAR
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 CAQ
CONECT      H31    1 CBE
CONECT      H32    1 CBE
CONECT      H33    1 CBE
CONECT      H34    1 CBG
CONECT      H35    1 CBG
CONECT      H36    1 CBG
CONECT      H37    1 CBF
CONECT      H38    1 CBH
CONECT      H39    1 CBI
CONECT      H40    1 CBL
CONECT      H41    1 CBL
CONECT      H42    1 CBL
CONECT      H43    1 CBK
CONECT      H44    1 CBR
CONECT      H45    1 CBR
CONECT      H46    1 CBR
CONECT      H47    1 CBQ
END   
HET    36L             91
HETSYN     36L Rhizoxin
HETNAM     36L (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E
HETNAM   2 36L ,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4
HETNAM   3 36L -yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxat
HETNAM   4 36L ricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione
FORMUL      36L    C35 H47 N1 O8

RESIDUE   36M     25
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAI  H4   H5
CONECT      CAI    4 CAH  OAJ  H6   H7
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAJ  OAB  CAM
CONECT      OAB    1 CAK
CONECT      CAM    3 CAK  CAF  CAG
CONECT      CAF    3 CAM  CAD  H8
CONECT      CAD    3 CAF  CAL  H9
CONECT      CAL    3 CAD  OAC  CAE
CONECT      OAC    2 CAL  H10
CONECT      CAE    3 CAL  CAG  H11
CONECT      CAG    3 CAM  CAE  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAF
CONECT      H9     1 CAD
CONECT      H10    1 OAC
CONECT      H11    1 CAE
CONECT      H12    1 CAG
END   
HET    36M             25
HETNAM     36M propyl 4-hydroxybenzoate
FORMUL      36M    C10 H12 O3

RESIDUE   36N     14
CONECT      N3     3 C5   C2   H1
CONECT      C5     3 N3   C6   N10
CONECT      C6     3 C5   C1   N7
CONECT      C8     3 N7   C9   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 N3   C1   H4
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   N10  H5
CONECT      N10    2 C5   C9
CONECT      H1     1 N3
CONECT      H2     1 C8
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C9
END   
HET    36N             14
HETNAM     36N 5H-pyrrolo[2,3-b]pyrazine
FORMUL      36N    C6 H5 N3

RESIDUE   36O     31
CONECT      C4     3 C5   N2   N10
CONECT      C5     3 C4   C7   N6
CONECT      C7     3 C5   N8   N11
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C12  C16  H5   H6
CONECT      C1     3 N2   N6   H7
CONECT      N2     3 C4   C1   H8
CONECT      N6     2 C5   C1
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  H10
CONECT      N10    2 C4   C9
CONECT      N11    3 C7   C12  H11
CONECT      C12    4 C13  C17  N11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C1
CONECT      H8     1 N2
CONECT      H10    1 C9
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
END   
HET    36O             31
HETNAM     36O N-cyclohexyl-9H-purin-6-amine
FORMUL      36O    C11 H15 N5

RESIDUE   36P     33
CONECT      CAO    4 CAS  NAE HAO1 HAO2
CONECT      CAS    4 CAO  CAN HAS1 HAS2
CONECT      CAN    3 CAS  CAM  CAD
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAB  HAL
CONECT      CAB    3 CAL  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAN  CAC  NAE
CONECT      NAE    3 CAO  CAD  CAF
CONECT      CAF    3 NAE  OAA  CAG
CONECT      OAA    1 CAF
CONECT      CAG    3 CAF  NAH  CAP
CONECT      NAH    2 CAG  CAI
CONECT      CAP    3 CAG  SAQ  HAP
CONECT      SAQ    2 CAP  CAI
CONECT      CAI    3 NAH  SAQ  CAJ
CONECT      CAJ    3 CAI  CAK  CAT
CONECT      CAK    3 CAJ  CAR  HAK
CONECT      CAR    3 CAK  SAU  HAR
CONECT      SAU    2 CAR  CAT
CONECT      CAT    3 CAJ  SAU  HAT
CONECT     HAO1    1 CAO
CONECT     HAS1    1 CAS
CONECT     HAO2    1 CAO
CONECT     HAS2    1 CAS
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
END   
HET    36P             33
HETNAM     36P 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl
HETNAM   2 36P )methanone
FORMUL      36P    C16 H12 N2 O1 S2

RESIDUE   36Q     35
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C4   C8   H3   H4
CONECT      C8     4 C7   C10  N12  H5
CONECT      C10    4 C8   O11  H6   H7
CONECT      N12    3 C8   C13  H8
CONECT      C13    3 N12  C14  N22
CONECT      C15    3 C14  N16  N20
CONECT      C21    3 N20  N22  H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   H12
CONECT      O11    2 C10  H13
CONECT      C14    3 C13  C15  N19
CONECT      N16    3 C15  C18  H14
CONECT      C18    3 N16  N19  H15
CONECT      N19    2 C14  C18
CONECT      N20    2 C15  C21
CONECT      N22    2 C13  C21
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 N12
CONECT      H9     1 C21
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 O11
CONECT      H14    1 N16
CONECT      H15    1 C18
END   
HET    36Q             35
HETNAM     36Q (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
FORMUL      36Q    C14 H15 N5 O1

RESIDUE   36R     16
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   CL7
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   O10
CONECT      CL7    1 C6
CONECT      N8     2 C4   C9
CONECT      C9     3 N8   O10  N11
CONECT      O10    2 C3   C9
CONECT      N11    3 C9   H4   H5
CONECT      H1     1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N11
CONECT      H5     1 N11
END   
HET    36R             16
HETNAM     36R 5-chloro-1,3-benzoxazol-2-amine
FORMUL      36R    C7 H5 Cl1 N2 O1

RESIDUE   36S     56
CONECT      CAB    4 OAS  H1   H2   H3
CONECT      OAS    2 CAB  CAV
CONECT      CAV    3 OAS  CAF  CAW
CONECT      CAF    3 CAV  CAD  H4
CONECT      CAD    3 CAF  CAE  H5
CONECT      CAE    3 CAD  CAG  H6
CONECT      CAG    3 CAE  CAW  H7
CONECT      CAW    3 CAV  CAG  CAX
CONECT      CAX    3 CAW  NAR  CAU
CONECT      NAR    3 CAX  CAY  H8
CONECT      CAU    3 CAX  CL   CAZ
CONECT      CL     1 CAU
CONECT      CAZ    3 CAU  CAJ  CAY
CONECT      CAJ    3 CAZ  CAT  H9
CONECT      CAY    3 NAR  CAZ  CAI
CONECT      CAI    3 CAY  CAH  H10
CONECT      CAH    3 CAI  CAT  H11
CONECT      CAT    3 CAJ  CAH  CBA
CONECT      CBA    4 CAT  CAM  CAL  H12
CONECT      CAM    4 CBA  CAP  H13  H14
CONECT      CAP    4 CAM  NBB  H15  H16
CONECT      CAL    4 CBA  CAO  H17  H18
CONECT      CAO    4 CAL  NBB  H19  H20
CONECT      NBB    3 CAP  CAO  CAN
CONECT      CAN    4 NBB  C1   H22  H23
CONECT      C1     4 CAN  H24  H25  N1
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAF
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 NAR
CONECT      H9     1 CAJ
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CBA
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      N1     3 C1   C3   H21
CONECT      C3     4 N1   H26  H27  H28
CONECT      H21    1 N1
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
END   
HET    36S             56
HETNAM     36S 2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperi
HETNAM   2 36S din-1-yl}-N-methylethanamine
FORMUL      36S    C23 H28 Cl1 N3 O1

RESIDUE   36U     37
CONECT      C4     3 C13  C2   S5
CONECT      C14    4 C13  C15  H1   H2
CONECT      C6     3 C11  C7   S5
CONECT      C11    3 C6   C10  CL1
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C4   C14  O2
CONECT      C3     4 C2   C15  H7   H8
CONECT      O1     2 C2   H9
CONECT      C2     3 C4   C3   O1
CONECT      S5     2 C4   C6
CONECT      CL1    1 C11
CONECT      C15    4 C14  C3   C16  H10
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  CL2  C19
CONECT      CL2    1 C17
CONECT      C19    3 C17  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C16  C21  CL3
CONECT      CL3    1 C22
CONECT      O2     1 C13
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 O1
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
END   
HET    36U             37
HETNAM     36U (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl
HETNAM   2 36U )-3-hydroxycyclohex-2-en-1-one
FORMUL      36U    C18 H13 Cl3 O2 S1

RESIDUE   36V     39
CONECT      C4     3 C5   C7   C3
CONECT      C14    4 C7   C12  H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C11    4 C9   C12  S15  H5
CONECT      C7     4 C4   C14  C8   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     3 C11  C8   O10
CONECT      C12    3 C14  C11  O13
CONECT      C3     3 C4   C2   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      O10    1 C9
CONECT      O13    1 C12
CONECT      S15    2 C11  C16
CONECT      C16    3 S15  C17  C21
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C16  C20  N22
CONECT      N22    3 C21  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
END   
HET    36V             39
HETNAM     36V trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1
HETNAM   2 36V ,3-dione
FORMUL      36V    C18 H15 N1 O4 S1

RESIDUE   36X     30
CONECT      N1     2 C6   H1
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   C4   C1
CONECT      C4     4 C5   C3   H3   H16
CONECT      C3     4 C4   C2   H4   H17
CONECT      C2     4 C3   C1   H5   H18
CONECT      C1     3 C5   C2   N
CONECT      C7     3 C6   C11  C8
CONECT      C11    3 C7   N    C10
CONECT      N      3 C1   C11  C
CONECT      C      4 N    H6   H7   H2
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H16    1 C4
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H2     1 C
END   
HET    36X             30
HETNAM     36X 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-
HETNAM   2 36X 8(1H)-imine
FORMUL      36X    C12 H16 N2

RESIDUE   36Y     19
CONECT      C2     3 N3   N1   H1
CONECT      C5     3 C4   N1   H2
CONECT      C4     3 C5   C6   N3
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  BR
CONECT      C10    3 C9   C11  H5
CONECT      BR     1 C9
CONECT      C11    3 C6   C10  H6
CONECT      N3     2 C2   C4
CONECT      N1     3 C2   C5   H7
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 N1
END   
HET    36Y             19
HETNAM     36Y 4-(4-bromophenyl)-1H-imidazole
FORMUL      36Y    C9 H7 Br1 N2

RESIDUE   36Z     32
CONECT      CAF    4 CAE  H1   H2   H3
CONECT      CAE    3 CAF  OAA  CAD
CONECT      OAA    2 CAE  NAB
CONECT      NAB    2 OAA  CAC
CONECT      CAC    3 NAB  CAG  CAD
CONECT      CAG    4 CAC  H4   H5   H6
CONECT      CAD    3 CAE  CAC  CAH
CONECT      CAH    3 CAD  CAM  CAI
CONECT      CAM    3 CAH  CAL  H7
CONECT      CAI    3 CAH  CAJ  H8
CONECT      CAJ    3 CAI  NAR  CAK
CONECT      NAR    3 CAJ  H9   H10
CONECT      CAK    3 CAJ  CAL  H11
CONECT      CAL    3 CAM  CAK  CAN
CONECT      CAN    3 CAL  OAO  OAP
CONECT      OAO    1 CAN
CONECT      OAP    2 CAN  CAQ
CONECT      CAQ    4 OAP  H12  H13  H14
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAM
CONECT      H8     1 CAI
CONECT      H9     1 NAR
CONECT      H10    1 NAR
CONECT      H11    1 CAK
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
END   
HET    36Z             32
HETNAM     36Z methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
FORMUL      36Z    C13 H14 N2 O3

RESIDUE   370     52
CONECT      C      4 C1   H    HA   HB
CONECT      N      2 N1   C4
CONECT      O      2 C4   C5
CONECT      S      2 C6   C18
CONECT      C1     3 C    C2   N4
CONECT      N1     2 N    C5
CONECT      O1     2 C7   C8
CONECT      C2     3 C1   C3   C19
CONECT      N2     3 C10  C11  HN2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 N4   C19  HN3
CONECT      C4     3 N    O    C3
CONECT      N4     2 C1   N3
CONECT      C5     3 O    N1   C6
CONECT      C6     3 S    C5   C7
CONECT      C7     3 O1   C6   C13
CONECT      C8     4 O1   C9   C12  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 N2   C9   H10 H10A
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S    C13  C17
CONECT      C19    3 C2   N3   C20
CONECT      C20    4 C19  H20 H20A H20B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HN3    1 N3
END   
HET    370             52
HETNAM     370 4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-o
HETNAM   2 370 xadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
FORMUL      370    C21 H23 N5 O2 S1

RESIDUE   371     45
CONECT      O1     2 C1   C8
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C9   O2
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O2     1 C3
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O5
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C5  H161 H162 H163
CONECT      O3     2 C2   HO3
CONECT      O4     2 C14  HO4
CONECT      O5     2 C13  HO5
CONECT      C17    4 C18  C19 H171 H172
CONECT      C18    4 C17  N1  H181 H182
CONECT      N1     3 C7   C18  S1
CONECT      S1     4 N1   C19  O7   O6
CONECT      C19    4 C17  S1  H191 H192
CONECT      O7     1 S1
CONECT      O6     1 S1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    371             45
HETNAM     371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-
HETNAM   2 371 YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
FORMUL      371    C19 H17 N1 O7 S1

RESIDUE   372     31
CONECT      N14    1 C13
CONECT      C13    2 N14  C12
CONECT      C12    4 C13  C7   H1   H2
CONECT      C7     4 C12  C8   C2   H3
CONECT      C8     3 C7   O11  N9
CONECT      O11    1 C8
CONECT      N9     3 C8   C10  C3
CONECT      C10    4 N9   H4   H5   H6
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   H7
CONECT      C3     3 N9   C2   C4
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C1   C5   N15
CONECT      N15    3 C6   C16  H10
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  H11  H12  H13
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C1
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 N15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
END   
HET    372             31
HETNAM     372 N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-i
HETNAM   2 372 ndol-5-yl]acetamide
FORMUL      372    C13 H13 N3 O2

RESIDUE   373     55
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      N11    3 C6   C12 HN11
CONECT      C12    3 N11  C13  O1
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C1   C13  H14
CONECT      C16    3 C13  N17  C20
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  C20  C27
CONECT      C20    3 C16  C19  H20
CONECT      C24    3 C18  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C19  C26  H27
CONECT      C31    4 C26  N32 H311 H312
CONECT      N32    3 C31  C35  C39
CONECT      C35    4 N32  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38  C48  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N32  C38 H391 H392
CONECT      C48    4 C37  N50 H481 H482
CONECT      N50    3 C48 H501 H502
CONECT      O1     1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H501    1 N50
CONECT     H502    1 N50
END   
HET    373             55
HETNAM     373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2
HETNAM   2 373 -YL)QUINOLIN-2(1H)-ONE
FORMUL      373    C24 H26 N4 O1

RESIDUE   374     54
CONECT      F1     1 C20
CONECT      C20    3 F1   C19  C14
CONECT      C19    3 C20  C17  H1
CONECT      C17    3 C19  O4   C16
CONECT      O4     2 C17  C18
CONECT      C18    4 O4   H2   H3   H4
CONECT      C16    3 C17  C15  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C20  C15  C13
CONECT      C13    3 C14  O3   N2
CONECT      O3     1 C13
CONECT      N2     3 C13  C10  C8
CONECT      C10    4 N2   C12  C11  H7
CONECT      C12    4 C10  N1   H8   H9
CONECT      C11    4 C10  H10  H11  H12
CONECT      C8     4 N2   C9   C7   H13
CONECT      C9     4 C8   H14  H15  H16
CONECT      C7     4 C8   N1   H17  H18
CONECT      N1     3 C12  C7   C6
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C21  C4
CONECT      C21    3 C5   F2   C22
CONECT      F2     1 C21
CONECT      C22    3 C21  C2   H19
CONECT      C2     3 C22  O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H20  H21  H22
CONECT      C3     3 C2   C4   H23
CONECT      C4     3 C5   C3   H24
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C22
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C3
CONECT      H24    1 C4
END   
HET    374             54
HETNAM     374 (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluo
HETNAM   2 374 ranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-
HETNAM   3 374 1-yl]methanone
FORMUL      374    C22 H24 F2 N2 O4

RESIDUE   376     47
CONECT      C18    3 C17  C13  C9
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C18  C10  N2
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    376             47
HETNAM     376 N-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-D-glucopyran
HETNAM   2 376 osylamine
FORMUL      376    C18 H20 N2 O7

RESIDUE   377     34
CONECT      C10    4 C03  C05  H1   H2
CONECT      C11    4 C04  C05  H3   H4
CONECT      N01    3 C04  H5   H6
CONECT      C02    4 C06  C07  C09  C12
CONECT      C03    4 C10  C06  C08  C13
CONECT      C04    4 C11  N01  C07  C08
CONECT      C05    4 C10  C11  C09  H8
CONECT      C06    4 C02  C03  H9   H10
CONECT      C07    4 C02  C04  H11  H12
CONECT      C08    4 C03  C04  H13  H14
CONECT      C09    4 C02  C05  H15  H16
CONECT      C12    4 C02  H17  H18  H19
CONECT      C13    4 C03  H20  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 N01
CONECT      H6     1 N01
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
END   
HET    377             34
HETNAM     377 Memantine
FORMUL      377    C12 H21 N1

RESIDUE   378    111
CONECT      C      3 O    CA   NBJ
CONECT      N      3 CA   CBR  H1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      CB     4 CA   CG1  CG2  H3
CONECT      CAA    3 CAN  H4   H5
CONECT      CAB    3 CAO  H6   H7
CONECT      CAC    4 OBN  H8   H9   H10
CONECT      CAF    4 CCB  H11  H12  H13
CONECT      CAG    4 CCB  H14  H15  H16
CONECT      CAH    4 CCB  H17  H18  H19
CONECT      OAI    1 CBO
CONECT      SAI    2 CAY  CBG
CONECT      OAK    1 CBQ
CONECT      OAL    1 CBR
CONECT      OAM    2 CCC  H20
CONECT      CAN    3 CAA  CBB  H21
CONECT      CAO    3 CAB  CBD  H22
CONECT      CAP    3 CAQ  CAR  H23
CONECT      CAQ    3 CAP  CAS  CBV
CONECT      CAR    3 CAP  CBA  H24
CONECT      CAS    4 CAQ  NCA  H25  H26
CONECT      CAT    3 CAV  CBS  H27
CONECT      CAU    3 CAW  CBS  H28
CONECT      CAV    3 CAT  CBU  H29
CONECT      CAW    3 CAU  CBU  H30
CONECT      CAY    3 SAI  CAZ  CBA
CONECT      CAZ    3 CAY  CBT  H31
CONECT      CBA    3 CAR  CAY  CBW
CONECT      CBB    4 CAN  NBJ  H32  H33
CONECT      CBC    4 CBE  CBF  H34  H35
CONECT      CBD    4 CAO  CBS  H36  H37
CONECT      CBE    4 CBC  NCA  H38  H39
CONECT      CBF    4 CBC  CCC  H40  H41
CONECT      CBG    3 SAI  CBT  H42
CONECT      CBH    4 CBU  CCC  H44  H45
CONECT      NBJ    3 C    CBB  H46
CONECT      NBK    3 CBO  CBZ  H47
CONECT      NBM    3 CBQ  NCA  H48
CONECT      OBN    2 CAC  CBO
CONECT      CBO    3 OAI  NBK  OBN
CONECT      CBQ    3 OAK  NBM  CBZ
CONECT      CBR    3 N    OAL  CCC
CONECT      CBS    3 CAT  CAU  CBD
CONECT      CBT    3 CAZ  CBG  H49
CONECT      CBU    3 CAV  CAW  CBH
CONECT      CBV    3 CAQ  CBW  H51
CONECT      CBW    3 CBA  CBV  H52
CONECT      CBZ    4 NBK  CBQ  CCB  H53
CONECT      NCA    3 CAS  CBE  NBM
CONECT      CCB    4 CAF  CAG  CAH  CBZ
CONECT      CCC    4 OAM  CBF  CBH  CBR
CONECT      CG1    4 CB   H54  H55  H56
CONECT      CG2    4 CB   H57  H58  H59
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAH
CONECT      H20    1 OAM
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAP
CONECT      H24    1 CAR
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAT
CONECT      H28    1 CAU
CONECT      H29    1 CAV
CONECT      H30    1 CAW
CONECT      H31    1 CAZ
CONECT      H32    1 CBB
CONECT      H33    1 CBB
CONECT      H34    1 CBC
CONECT      H35    1 CBC
CONECT      H36    1 CBD
CONECT      H37    1 CBD
CONECT      H38    1 CBE
CONECT      H39    1 CBE
CONECT      H40    1 CBF
CONECT      H41    1 CBF
CONECT      H42    1 CBG
CONECT      H44    1 CBH
CONECT      H45    1 CBH
CONECT      H46    1 NBJ
CONECT      H47    1 NBK
CONECT      H48    1 NBM
CONECT      H49    1 CBT
CONECT      H51    1 CBV
CONECT      H52    1 CBW
CONECT      H53    1 CBZ
CONECT      H54    1 CG1
CONECT      H55    1 CG1
CONECT      H56    1 CG1
CONECT      H57    1 CG2
CONECT      H58    1 CG2
CONECT      H59    1 CG2
END   
HET    378            111
HETNAM     378 methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~
HETNAM   2 378 {S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan
HETNAM   3 378 -2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-en
HETNAM   4 378 ylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methy
HETNAM   5 378 l]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
FORMUL      378    C42 H57 N5 O6 S1

RESIDUE   379     48
CONECT      P11    4 C3   C11  O12  O13
CONECT      C1     4 C3   C6   H1   H2
CONECT      C3     4 P11  C1   N10  H12
CONECT      C6     4 C1   C8   H6   H7
CONECT      C8     3 C6   C01  C21
CONECT      N10    3 C3   H11  H13
CONECT      C11    4 P11  C13  H16  H17
CONECT      O12    2 P11  H4
CONECT      C13    4 C11  C15  C16  H18
CONECT      O13    1 P11
CONECT      C15    3 C13  O23  O24
CONECT      C16    4 C13  C17  H19  H20
CONECT      C01    3 C8   N18  H8
CONECT      C17    3 C16  C36  C40
CONECT      N18    2 C01  C19
CONECT      C19    3 N18  C20  H10
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C8   C20  H15
CONECT      O23    1 C15
CONECT      O24    2 C15  H9
CONECT      C36    3 C17  C37  H21
CONECT      C37    3 C36  C38  H22
CONECT      C38    3 C37  C39  H25
CONECT      C39    3 C38  C40  H23
CONECT      C40    3 C17  C39  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H12    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H11    1 N10
CONECT      H13    1 N10
CONECT      H16    1 C11
CONECT      H17    1 C11
xxCONECT      H4     1 O12
CONECT      H18    1 C13
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H8     1 C01
CONECT      H10    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H9     1 O24
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H25    1 C38
CONECT      H23    1 C39
CONECT      H24    1 C40
END   
HET    379             48
HETNAM     379 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phospho
HETNAM   2 379 ryl}-(S)-2-benzylpropanoic acid
FORMUL      379    C18 H23 N2 O4 P1

RESIDUE   37A     49
CONECT      O6     1 C9
CONECT      C9     3 O6   C6   N3
CONECT      C6     4 C9   O2   C5   H6
CONECT      O2     2 C6   C1
CONECT      C5     4 C6   C7   O3   H5
CONECT      C7     4 C5   N1   H71  H72
CONECT      N1     3 C7   C21  C3
CONECT      C21    3 N1   O1   N2
CONECT      O1     1 C21
CONECT      N2     3 C21  O4   HN2
CONECT      O4     2 N2   HO4
CONECT      C3     4 N1   C1   H31  H32
CONECT      O3     2 C5   C1
CONECT      C1     4 O2   C3   O3   H1
CONECT      N3     3 C9   C12  HN3
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  C19  H15
CONECT      C19    3 C15  C17  H19
CONECT      C17    3 C19  C16  C18
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C13  C16  H14
CONECT      C18    3 C17  C11  C20
CONECT      C11    3 C18  C2   H11
CONECT      C2     3 C11  C4   H2
CONECT      C20    3 C18  C10  H20
CONECT      C10    3 C20  C4   H10
CONECT      C4     3 C2   C10  H4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H20    1 C20
CONECT      H10    1 C10
CONECT      H4     1 C4
END   
HET    37A             49
HETSYN     37A (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DIC
HETSYN   2 37A ARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROX
HETSYN   3 37A YAMIDE
HETNAM     37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-
HETNAM   2 37A DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE
FORMUL      37A    C20 H21 N3 O5

RESIDUE   37B     49
CONECT      CAO    4 CAP  CAE  CAQ HAO1
CONECT      CAP    3 CAO  OAY  OAX
CONECT      OAY    2 CAP HAY1
CONECT      OAX    1 CAP
CONECT      CAE    4 CAO  PAD HAE1 HAE2
CONECT      PAD    4 CAE  OAF  OAG  CAB
CONECT      OAF    2 PAD HAF1
CONECT      OAG    1 PAD
CONECT      CAB    4 PAD  NAC  CAA HAB1
CONECT      NAC    3 CAB HAC2 HAC1
CONECT      CAA    4 CAB  CAH HAA2 HAA1
CONECT      CAH    4 CAA  CAI HAH1 HAH2
CONECT      CAI    3 CAH  CAJ  CAN
CONECT      CAJ    3 CAI  CAK HAJ1
CONECT      CAK    3 CAJ  CAL HAK1
CONECT      CAL    3 CAK  CAM HAL1
CONECT      CAM    3 CAL  CAN HAM1
CONECT      CAN    3 CAI  CAM HAN1
CONECT      CAQ    4 CAO  CAR HAQ2 HAQ1
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT HAS1
CONECT      CAT    3 CAS  CAU HAT1
CONECT      CAU    3 CAT  CAV HAU1
CONECT      CAV    3 CAU  CAW HAV1
CONECT      CAW    3 CAR  CAV HAW1
CONECT     HAO1    1 CAO
CONECT     HAY1    1 OAY
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
xxCONECT     HAF1    1 OAF
CONECT     HAB1    1 CAB
CONECT     HAC2    1 NAC
CONECT     HAC1    1 NAC
CONECT     HAA2    1 CAA
CONECT     HAA1    1 CAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAQ2    1 CAQ
CONECT     HAQ1    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAW1    1 CAW
END   
HET    37B             49
HETNAM     37B (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosp
HETNAM   2 37B horyl]-2-benzylpropanoic acid
FORMUL      37B    C19 H24 N1 O4 P1

RESIDUE   37D     25
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   O3   H2
CONECT      C4     3 C5   C6   O3
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C10  N7
CONECT      C9     3 C10  C15  N8
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  O14  O12
CONECT      C13    4 O12  H13 H13A H13B
CONECT      C15    4 C9   H15 H15A H15B
CONECT      O14    1 C11
CONECT      O12    2 C11  C13
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8   HN7
CONECT      O3     2 C2   C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      HN7    1 N7
END   
HET    37D             25
HETNAM     37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
FORMUL      37D    C10 H10 N2 O3

RESIDUE   37E     33
CONECT      C1     4 N2   C3   H02  H03
CONECT      N2     3 C1   C5   H04
CONECT      C3     4 C1   N10  P11  H01
CONECT      C5     4 N2   C19  C23  H1
CONECT      N10    3 C3   H05  H12
CONECT      P11    4 C3   O11  O12  O13
CONECT      O11    1 P11
CONECT      O12    2 P11  H16
CONECT      O13    2 P11  H17
CONECT      C19    4 C5   C20  H2   H3
CONECT      C20    4 C19  C21  H4   H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C23    4 C5   C22  H10  H11
CONECT      H02    1 C1
CONECT      H03    1 C1
CONECT      H04    1 N2
CONECT      H01    1 C3
CONECT      H1     1 C5
CONECT      H05    1 N10
CONECT      H12    1 N10
xxCONECT      H16    1 O12
xxCONECT      H17    1 O13
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
END   
HET    37E             33
HETNAM     37E [(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid
FORMUL      37E    C8 H19 N2 O3 P1

RESIDUE   37F     61
CONECT      FAD    1 CBK
CONECT      CBK    4 FAD  FAE  FAF  CBE
CONECT      FAE    1 CBK
CONECT      FAF    1 CBK
CONECT      CBE    3 CBK  CAP  CBC
CONECT      CAP    3 CBE  CBF  H1
CONECT      CBF    3 CAP  OAC  NAX
CONECT      OAC    1 CBF
CONECT      NAX    3 CBF  CAN  H26
CONECT      CAN    3 NAX  CBC  H2
CONECT      CBC    3 CBE  CAN  CAY
CONECT      CAY    3 CBC  OAB  NAW
CONECT      OAB    1 CAY
CONECT      NAW    3 CAY  CBB  H4
CONECT      CBB    3 NAW  CAO  CBD
CONECT      CAO    3 CBB  CAZ  H5
CONECT      CBD    3 CBB  NBJ  CAJ
CONECT      NBJ    3 CBD  CAT  CAU
CONECT      CAT    4 NBJ  CAR  H6   H7
CONECT      CAR    4 CAT  NBI  H8   H9
CONECT      NBI    3 CAR  CAA  CAS
CONECT      CAA    4 NBI  H11  H12  H13
CONECT      CAS    4 NBI  CAU  H14  H15
CONECT      CAU    4 NBJ  CAS  H16  H17
CONECT      CAJ    3 CBD  CAI  H18
CONECT      CAI    3 CAJ  CAZ  H19
CONECT      CAZ    3 CAO  CAI  CBA
CONECT      CBA    3 CAZ  CAQ  CAM
CONECT      CAQ    3 CBA  CBG  H20
CONECT      CBG    3 CAQ  CAK  CBH
CONECT      CAK    3 CBG  CAG  H21
CONECT      CAG    3 CAK  CAH  H22
CONECT      CAH    3 CAG  CAL  H23
CONECT      CAL    3 CAH  CBH  H24
CONECT      CBH    3 CBG  CAL  NAV
CONECT      NAV    2 CBH  CAM
CONECT      CAM    3 CBA  NAV  H25
CONECT      H1     1 CAP
CONECT      H2     1 CAN
CONECT      H4     1 NAW
CONECT      H5     1 CAO
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAJ
CONECT      H19    1 CAI
CONECT      H20    1 CAQ
CONECT      H21    1 CAK
CONECT      H22    1 CAG
CONECT      H23    1 CAH
CONECT      H24    1 CAL
CONECT      H25    1 CAM
CONECT      H26    1 NAX
END   
HET    37F             61
HETNAM     37F N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-
HETNAM   2 37F 6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxa
HETNAM   3 37F mide
FORMUL      37F    C27 H24 F3 N5 O2

RESIDUE   37G     58
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C14  C18  C25
CONECT      C20    3 C21  C24  C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  N23  H22
CONECT      C24    3 C20  N23  C25
CONECT      C26    3 C21  O27  O28
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  H02
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    3 C02  O05  C08
CONECT      O05    2 C04  N06
CONECT      N06    2 O05  C07
CONECT      C07    3 N06  C08  C29
CONECT      C08    3 C04  C07  C09
CONECT      C09    4 C08  O10  H09 H09A
CONECT      O10    2 C09  C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  C17
CONECT      C16    3 C15  C11  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N23    3 C22  C24 HN23
CONECT      C25    3 C17  C24  H25
CONECT      O27    1 C26
CONECT      O28    2 C26 H221
CONECT      C29    3 C07  C30  C35
CONECT      C30    3 C29 CL31  C32
CONECT     CL31    1 C30
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34 CL36
CONECT     CL36    1 C35
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H221    1 O28
END   
HET    37G             58
HETNAM     37G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo
HETNAM   2 37G l-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
FORMUL      37G    C28 H22 Cl2 N2 O4

RESIDUE   37H     58
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      O      2 C    H2
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CAL  H7   H8
CONECT      CAL    4 CB   CAZ  H9   H10
CONECT      CAZ    4 CAL  CAM  CAN  H11
CONECT      CAM    4 CAZ  NAR  H12  H13
CONECT      NAR    3 CAM  CAT  H14
CONECT      CAT    3 NAR  NAB  NAA
CONECT      NAB    2 CAT  H15
CONECT      NAA    3 CAT  H16  H17
CONECT      CAN    4 CAZ  CBC  H18  H19
CONECT      CBC    4 CAN  OAS  CBA  H20
CONECT      OAS    2 CBC  CBD
CONECT      CBA    4 CBC  OAG  CBB  H21
CONECT      OAG    2 CBA  H22
CONECT      CBB    4 CBA  OAH  CBD  H23
CONECT      OAH    2 CBB  H24
CONECT      CBD    4 OAS  CBB  N9   H25
CONECT      N9     3 C4   C8   CBD
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H26
CONECT      N6     3 C6   H27  H28
CONECT      H1     1 C8
CONECT      H2     1 O
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAZ
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 NAR
CONECT      H15    1 NAB
CONECT      H16    1 NAA
CONECT      H17    1 NAA
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CBC
CONECT      H21    1 CBA
CONECT      H22    1 OAG
CONECT      H23    1 CBB
CONECT      H24    1 OAH
CONECT      H25    1 CBD
CONECT      H26    1 C2
CONECT      H27    1 N6
CONECT      H28    1 N6
END   
HET    37H             58
HETNAM     37H (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di
HETNAM   2 37H hydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-
HETNAM   3 37H L-lysine
FORMUL      37H    C17 H27 N9 O5

RESIDUE   37I     47
CONECT      C12    3 C13  C22  N11
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C16 CL15
CONECT      C16    3 C14  N17  N19
CONECT      C20    3 C21  N19  H1
CONECT      C21    3 C13  C20  H2
CONECT      C22    3 C12  N23  C09
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C07  H3
CONECT      C02    4 C03  C04  C26  N01
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  C05  H7   H8
CONECT      C05    4 C04  N06  H9   H10
CONECT      C07    3 C24  N06  N08
CONECT      C09    3 C22  N08  N10
CONECT      C18    4 N17  H11  H12  H13
CONECT      C25    4 C26  N06  H14  H15
CONECT      C26    4 C02  C25  H16  H17
CONECT      N01    3 C02  H18  H19
CONECT      N06    3 C05  C07  C25
CONECT      N08    2 C07  C09
CONECT      N10    3 C09  N11  H21
CONECT      N11    2 C12  N10
CONECT      N17    3 C16  C18  H22
CONECT      N19    2 C16  C20
CONECT     CL15    1 C14
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C24
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 N01
CONECT      H19    1 N01
CONECT      H21    1 N10
CONECT      H22    1 N17
END   
HET    37I             47
HETNAM     37I 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b
HETNAM   2 37I ]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
FORMUL      37I    C17 H21 Cl1 N8

RESIDUE   37J     46
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   C4   C1
CONECT      O2     1 C5
CONECT      N3     3 C16  C19  H1
CONECT      C4     3 C2   N5   O1
CONECT      N4     2 C19  C17
CONECT      C5     3 O2   C6   N2
CONECT      C6     3 C5   C11  C7
CONECT      F6     1 C20
CONECT      C20    4 F6   F4   F5   C14
CONECT      F4     1 C20
CONECT      F5     1 C20
CONECT      C14    3 C20  C15  C13
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 N3   C15  C17
CONECT      C19    3 N3   N4   N5
CONECT      C17    3 N4   C16  C18
CONECT      C18    3 C17  C13  H4
CONECT      C13    3 C14  C18  H5
CONECT      N5     3 C4   C19  H6
CONECT      O1     1 C4
CONECT      C3     3 N1   S    N2
CONECT      S      2 C3   C1
CONECT      C1     3 C2   S    H7
CONECT      N2     3 C5   C3   H8
CONECT      C11    3 C6   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H11
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C6   C8   O3
CONECT      O3     2 C7   C12
CONECT      C12    4 O3   F1   F2   F3
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      H1     1 N3
CONECT      H3     1 C15
CONECT      H4     1 C18
CONECT      H5     1 C13
CONECT      H6     1 N5
CONECT      H7     1 C1
CONECT      H8     1 N2
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C8
END   
HET    37J             46
HETNAM     37J 2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluorom
HETNAM   2 37J ethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
FORMUL      37J    C20 H11 F6 N5 O3 S1

RESIDUE   37K    118
CONECT      CBE    4 CAW  NCE  H1   H2
CONECT      CAW    4 CBE  OBM  H3   H4
CONECT      OBM    2 CAW  CAX
CONECT      CAX    4 OBM  CBF  H5   H6
CONECT      CBF    4 CAX  NCE  H7   H8
CONECT      NCE    3 CBE  CBF  CBG
CONECT      CBG    4 NCE  CAY  H10  H11
CONECT      CAY    4 CBG  OBN  H12  H13
CONECT      OBN    2 CAY  CBS
CONECT      CBS    3 OBN  CAO  CAK
CONECT      CAO    3 CBS  CBT  H14
CONECT      CAK    3 CBS  CAJ  H15
CONECT      CAJ    3 CAK  CAL  H16
CONECT      CAL    3 CAJ  CBT  H17
CONECT      CBT    3 CAO  CAL  CCB
CONECT      CCB    4 CBT  CBC  OBO  H18
CONECT      CBC    4 CCB  CAZ  H19  H20
CONECT      CAZ    4 CBC  CBR  H21  H22
CONECT      CBR    3 CAZ  CAP  CAM
CONECT      CAP    3 CBR  CBW  H23
CONECT      CAM    3 CBR  CAN  H24
CONECT      CAN    3 CAM  CBV  H25
CONECT      CBV    3 CAN  OBH  CBW
CONECT      OBH    2 CBV  CAA
CONECT      CAA    4 OBH  H26  H27  H28
CONECT      CBW    3 CAP  CBV  OBI
CONECT      OBI    2 CBW  CAB
CONECT      CAB    4 OBI  H29  H30  H31
CONECT      OBO    2 CCB  C
CONECT      C      3 OBO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H32
CONECT      CB     4 CA   CAU  H33  H34
CONECT      CAU    4 CB   CAV  H35  H36
CONECT      CAV    4 CAU  CBD  H37  H38
CONECT      CBD    4 CAV  N    H39  H40
CONECT      N      3 CA   CBD  CBQ
CONECT      CBQ    3 N    OAG  CCD
CONECT      OAG    1 CBQ
CONECT      CCD    4 CBQ  CCA  CBU  H41
CONECT      CCA    4 CCD  CBA  CAI  H42
CONECT      CBA    4 CCA  CAT  H43  H44
CONECT      CAT    4 CBA  CAS  H45  H46
CONECT      CAS    4 CAT  CAH  H47  H48
CONECT      CAH    3 CAS  CAI  H49
CONECT      CAI    3 CCA  CAH  H51
CONECT      CBU    3 CCD  CAR  CAQ
CONECT      CAR    3 CBU  CBY  H53
CONECT      CAQ    3 CBU  CBX  H54
CONECT      CBX    3 CAQ  OBJ  CBZ
CONECT      OBJ    2 CBX  CAC
CONECT      CAC    4 OBJ  H55  H56  H57
CONECT      CBZ    3 CBX  OBL  CBY
CONECT      OBL    2 CBZ  CAE
CONECT      CAE    4 OBL  H58  H59  H60
CONECT      CBY    3 CAR  CBZ  OBK
CONECT      OBK    2 CBY  CAD
CONECT      CAD    4 OBK  H61  H62  H63
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CAX
CONECT      H6     1 CAX
CONECT      H7     1 CBF
CONECT      H8     1 CBF
CONECT      H10    1 CBG
CONECT      H11    1 CBG
CONECT      H12    1 CAY
CONECT      H13    1 CAY
CONECT      H14    1 CAO
CONECT      H15    1 CAK
CONECT      H16    1 CAJ
CONECT      H17    1 CAL
CONECT      H18    1 CCB
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CAZ
CONECT      H22    1 CAZ
CONECT      H23    1 CAP
CONECT      H24    1 CAM
CONECT      H25    1 CAN
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CA
CONECT      H33    1 CB
CONECT      H34    1 CB
CONECT      H35    1 CAU
CONECT      H36    1 CAU
CONECT      H37    1 CAV
CONECT      H38    1 CAV
CONECT      H39    1 CBD
CONECT      H40    1 CBD
CONECT      H41    1 CCD
CONECT      H42    1 CCA
CONECT      H43    1 CBA
CONECT      H44    1 CBA
CONECT      H45    1 CAT
CONECT      H46    1 CAT
CONECT      H47    1 CAS
CONECT      H48    1 CAS
CONECT      H49    1 CAH
CONECT      H51    1 CAI
CONECT      H53    1 CAR
CONECT      H54    1 CAQ
CONECT      H55    1 CAC
CONECT      H56    1 CAC
CONECT      H57    1 CAC
CONECT      H58    1 CAE
CONECT      H59    1 CAE
CONECT      H60    1 CAE
CONECT      H61    1 CAD
CONECT      H62    1 CAD
CONECT      H63    1 CAD
END   
HET    37K            118
HETNAM     37K (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)et
HETNAM   2 37K hoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1
HETNAM   3 37K -yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carb
HETNAM   4 37K oxylate
FORMUL      37K    C46 H60 N2 O10

RESIDUE   37L     98
CONECT      CAD    4 OBE  H1   H2   H3
CONECT      OBE    2 CAD  CBS
CONECT      CBS    3 OBE  CAS  CBU
CONECT      CAS    3 CBS  CBP  H4
CONECT      CBU    3 CBS  OBG  CBT
CONECT      OBG    2 CBU  CAF
CONECT      CAF    4 OBG  H5   H6   H7
CONECT      CBT    3 CBU  OBF  CAT
CONECT      OBF    2 CBT  CAE
CONECT      CAE    4 OBF  H8   H9   H10
CONECT      CAT    3 CBT  CBP  H11
CONECT      CBP    3 CAS  CAT  CBW
CONECT      CBW    4 CBP  CAW  CBL  H12
CONECT      CAW    4 CBW  CAK  H13  H14
CONECT      CAK    3 CAW  CAA  H15
CONECT      CAA    3 CAK  H16  H17
CONECT      CBL    3 CBW  OAI  N
CONECT      OAI    1 CBL
CONECT      N      3 CBL  CBB  CA
CONECT      CBB    4 N    CAV  H18  H19
CONECT      CAV    4 CBB  CAU  H20  H21
CONECT      CAU    4 CAV  CB   H22  H23
CONECT      CB     4 CAU  CA   H24  H25
CONECT      CA     4 N    CB   C    H26
CONECT      C      3 CA   O    OBI
CONECT      O      1 C
CONECT      OBI    2 C    CBV
CONECT      CBV    4 OBI  CBA  CBO  H27
CONECT      CBA    4 CBV  CAY  H28  H29
CONECT      CAY    4 CBA  CBM  H30  H31
CONECT      CBM    3 CAY  CAQ  CAO
CONECT      CAQ    3 CBM  CBR  H32
CONECT      CAO    3 CBM  CAP  H33
CONECT      CAP    3 CAO  CBQ  H34
CONECT      CBQ    3 CAP  OBC  CBR
CONECT      OBC    2 CBQ  CAB
CONECT      CAB    4 OBC  H35  H36  H37
CONECT      CBR    3 CAQ  CBQ  OBD
CONECT      OBD    2 CBR  CAC
CONECT      CAC    4 OBD  H38  H39  H40
CONECT      CBO    3 CBV  CAR  CAN
CONECT      CAR    3 CBO  CBN  H41
CONECT      CAN    3 CBO  CAL  H42
CONECT      CAL    3 CAN  CAM  H43
CONECT      CAM    3 CAL  CBN  H44
CONECT      CBN    3 CAR  CAM  OBH
CONECT      OBH    2 CBN  CAX
CONECT      CAX    4 OBH  CBJ  H45  H46
CONECT      CBJ    3 CAX  OAJ  OAG
CONECT      OAJ    2 CBJ  H47
CONECT      OAG    1 CBJ
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAS
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAT
CONECT      H12    1 CBW
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CAK
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 CAV
CONECT      H21    1 CAV
CONECT      H22    1 CAU
CONECT      H23    1 CAU
CONECT      H24    1 CB
CONECT      H25    1 CB
CONECT      H26    1 CA
CONECT      H27    1 CBV
CONECT      H28    1 CBA
CONECT      H29    1 CBA
CONECT      H30    1 CAY
CONECT      H31    1 CAY
CONECT      H32    1 CAQ
CONECT      H33    1 CAO
CONECT      H34    1 CAP
CONECT      H35    1 CAB
CONECT      H36    1 CAB
CONECT      H37    1 CAB
CONECT      H38    1 CAC
CONECT      H39    1 CAC
CONECT      H40    1 CAC
CONECT      H41    1 CAR
CONECT      H42    1 CAN
CONECT      H43    1 CAL
CONECT      H44    1 CAM
CONECT      H45    1 CAX
CONECT      H46    1 CAX
CONECT      H47    1 OAJ
END   
HET    37L             98
HETNAM     37L (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3
HETNAM   2 37L ,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbo
HETNAM   3 37L nyl)oxy]propyl}phenoxy)acetic acid
FORMUL      37L    C39 H47 N1 O11

RESIDUE   37M    144
CONECT      CCR    3 CCU  CCV  C5
CONECT      CCU    3 CCR  CBA  CCT
CONECT      CBA    3 CCU  CAY  H2
CONECT      CAY    3 CBA  CCS  H3
CONECT      CCS    3 CAY  OAJ  CBF
CONECT      OAJ    1 CCS
CONECT      CBF    3 CCS  CCT  H4
CONECT      CCT    3 CCU  CBF  OBZ
CONECT      OBZ    2 CCT  CCW
CONECT      CCW    3 OBZ  CCV  CCP
CONECT      CCV    3 CCR  CCW  CAZ
CONECT      CAZ    3 CCV  CAX  H5
CONECT      CAX    3 CAZ  CCF  H7
CONECT      CCF    3 CAX  OAL  CCP
CONECT      OAL    2 CCF  H8
CONECT      CCP    3 CCW  CCF  CBL
CONECT      CBL    4 CCP  NBR  H10  H11
CONECT      NBR    3 CBL  CCB  H12
CONECT      CCB    3 NBR  OAG  CBM
CONECT      OAG    1 CCB
CONECT      CBM    4 CCB  OBX  H13  H14
CONECT      OBX    2 CBM  CCG
CONECT      CCG    3 OBX  CBC  CAR
CONECT      CBC    3 CCG  CCH  H15
CONECT      CAR    3 CCG  CAQ  H16
CONECT      CAQ    3 CAR  CAT  H17
CONECT      CAT    3 CAQ  CCH  H18
CONECT      CCH    3 CBC  CAT  CCY
CONECT      CCY    4 CCH  CBP  OBY  H19
CONECT      CBP    4 CCY  CBK  H20  H21
CONECT      CBK    4 CBP  CCE  H22  H23
CONECT      CCE    3 CBK  CBB  CAS
CONECT      CBB    3 CCE  CCK  H24
CONECT      CAS    3 CCE  CAW  H25
CONECT      CAW    3 CAS  CCJ  H26
CONECT      CCJ    3 CAW  OBS  CCK
CONECT      OBS    2 CCJ  CAA
CONECT      CAA    4 OBS  H27  H28  H29
CONECT      CCK    3 CBB  CCJ  OBT
CONECT      OBT    2 CCK  CAB
CONECT      CAB    4 OBT  H30  H31  H32
CONECT      OBY    2 CCY  C
CONECT      C      3 OBY  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H33
CONECT      CB     4 CA   CBI  H34  H35
CONECT      CBI    4 CB   CBJ  H36  H37
CONECT      CBJ    4 CBI  CBQ  H38  H39
CONECT      CBQ    4 CBJ  N    H40  H41
CONECT      N      3 CA   CBQ  CCD
CONECT      CCD    3 N    OAI  CDA
CONECT      OAI    1 CCD
CONECT      CDA    4 CCD  CCX  CCI  H42
CONECT      CCX    4 CDA  CBN  CAN  H43
CONECT      CBN    4 CCX  CBH  H44  H45
CONECT      CBH    4 CBN  CBG  H46  H47
CONECT      CBG    4 CBH  CAM  H48  H49
CONECT      CAM    3 CBG  CAN  H50
CONECT      CAN    3 CCX  CAM  H51
CONECT      CCI    3 CDA  CBE  CBD
CONECT      CBE    3 CCI  CCM  H52
CONECT      CBD    3 CCI  CCL  H53
CONECT      CCL    3 CBD  OBU  CCQ
CONECT      OBU    2 CCL  CAC
CONECT      CAC    4 OBU  H54  H55  H56
CONECT      CCQ    3 CCL  OBW  CCM
CONECT      OBW    2 CCQ  CAE
CONECT      CAE    4 OBW  H57  H58  H59
CONECT      CCM    3 CBE  CCQ  OBV
CONECT      OBV    2 CCM  CAD
CONECT      CAD    4 OBV  H60  H61  H62
CONECT      H2     1 CBA
CONECT      H3     1 CAY
CONECT      H4     1 CBF
CONECT      H5     1 CAZ
CONECT      H7     1 CAX
CONECT      H8     1 OAL
CONECT      H10    1 CBL
CONECT      H11    1 CBL
CONECT      H12    1 NBR
CONECT      H13    1 CBM
CONECT      H14    1 CBM
CONECT      H15    1 CBC
CONECT      H16    1 CAR
CONECT      H17    1 CAQ
CONECT      H18    1 CAT
CONECT      H19    1 CCY
CONECT      H20    1 CBP
CONECT      H21    1 CBP
CONECT      H22    1 CBK
CONECT      H23    1 CBK
CONECT      H24    1 CBB
CONECT      H25    1 CAS
CONECT      H26    1 CAW
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAB
CONECT      H33    1 CA
CONECT      H34    1 CB
CONECT      H35    1 CB
CONECT      H36    1 CBI
CONECT      H37    1 CBI
CONECT      H38    1 CBJ
CONECT      H39    1 CBJ
CONECT      H40    1 CBQ
CONECT      H41    1 CBQ
CONECT      H42    1 CDA
CONECT      H43    1 CCX
CONECT      H44    1 CBN
CONECT      H45    1 CBN
CONECT      H46    1 CBH
CONECT      H47    1 CBH
CONECT      H48    1 CBG
CONECT      H49    1 CBG
CONECT      H50    1 CAM
CONECT      H51    1 CAN
CONECT      H52    1 CBE
CONECT      H53    1 CBD
CONECT      H54    1 CAC
CONECT      H55    1 CAC
CONECT      H56    1 CAC
CONECT      H57    1 CAE
CONECT      H58    1 CAE
CONECT      H59    1 CAE
CONECT      H60    1 CAD
CONECT      H61    1 CAD
CONECT      H62    1 CAD
CONECT      C1     3 C2   C6   H64
CONECT      C2     3 C1   C3   H65
CONECT      C3     3 C2   C4   H66
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 CCR  C4   C6
CONECT      C6     3 C1   C5   H67
CONECT      C7     3 C4   O2   O1
CONECT      O2     1 C7
CONECT      O1     2 C7   H68
CONECT      H64    1 C1
CONECT      H65    1 C2
CONECT      H66    1 C3
CONECT      H67    1 C6
CONECT      H68    1 O1
END   
HET    37M            144
HETNAM     37M 2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-e
HETNAM   2 37M n-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl
HETNAM   3 37M }carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}ac
HETNAM   4 37M etyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benz
HETNAM   5 37M oic acid
FORMUL      37M    C63 H64 N2 O15

RESIDUE   37N     42
CONECT      CAP    4 CAK  H1   H2   H3
CONECT      CAK    3 CAP  CAJ  OAL
CONECT      CAJ    3 CAK  CAB  CAN
CONECT      CAB    3 CAJ  CAC  CAA
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  NAQ  CAE
CONECT      NAQ    3 CAD  SAR  H5
CONECT      SAR    4 NAQ  CAS  OAY  OAZ
CONECT      CAS    3 SAR  CAT  CAX
CONECT      CAT    3 CAS  CAU  H6
CONECT      CAU    3 CAT  CAV  H7
CONECT      CAV    3 CAU  CAW  H8
CONECT      CAW    3 CAV  CAX  H9
CONECT      CAX    3 CAS  CAW  H10
CONECT      OAY    1 SAR
CONECT      OAZ    1 SAR
CONECT      CAE    3 CAD  CAF  H11
CONECT      CAF    3 CAE  CAG  CAA
CONECT      CAG    3 CAF  OAH  OAI
CONECT      OAH    2 CAG  H12
CONECT      OAI    1 CAG
CONECT      CAA    3 CAB  CAF  H13
CONECT      CAN    3 CAJ  CAO  NAM
CONECT      CAO    4 CAN  H14  H15  H16
CONECT      NAM    2 CAN  OAL
CONECT      OAL    2 CAK  NAM
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAC
CONECT      H5     1 NAQ
CONECT      H6     1 CAT
CONECT      H7     1 CAU
CONECT      H8     1 CAV
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 CAE
CONECT      H12    1 OAH
CONECT      H13    1 CAA
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAO
END   
HET    37N             42
HETNAM     37N 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)ami
HETNAM   2 37N no]benzoic acid
FORMUL      37N    C18 H16 N2 O5 S1

RESIDUE   37O     87
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N11
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  N07
CONECT      C06    3 C01  C05  C10
CONECT      N07    3 C05  C08  C36
CONECT      C08    3 N07  N09  O35
CONECT      N09    3 C08  C10  C25
CONECT      C10    4 C06  N09  H2   H3
CONECT      N11    3 C03  C12  H4
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C12  C16  H8
CONECT      N18    3 C15  C19  C23
CONECT      C19    4 N18  C20  H9   H37
CONECT      C20    4 C19  N21  H10  H38
CONECT      N21    3 C20  C22  C24
CONECT      C22    4 N21  C23  H11  H39
CONECT      C23    4 N18  C22  H12  H40
CONECT      C24    4 N21  H13  H14  H15
CONECT      C25    3 N09  C26  C30
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  O32
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C28  C30  O31
CONECT      C30    3 C25  C29  H18
CONECT      O31    2 C29  C33
CONECT      O32    2 C27  C34
CONECT      C33    4 O31  H19  H20  H21
CONECT      C34    4 O32  H22  H23  H24
CONECT      O35    1 C08
CONECT      C36    4 N07  C37  H25  H26
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H27
CONECT      C39    3 C38  C40  H28
CONECT      C40    3 C39  C41  N43
CONECT      C41    3 C40  C42  H29
CONECT      C42    3 C37  C41  H30
CONECT      N43    3 C40  C44  H31
CONECT      C44    3 N43  C45  O47
CONECT      C45    4 C44  C46  H32  H33
CONECT      C46    4 C45  H34  H35  H36
CONECT      O47    1 C44
CONECT      H1     1 C01
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 N11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 N43
CONECT      H32    1 C45
CONECT      H33    1 C45
CONECT      H34    1 C46
CONECT      H35    1 C46
CONECT      H36    1 C46
CONECT      H37    1 C19
CONECT      H38    1 C20
CONECT      H39    1 C22
CONECT      H40    1 C23
END   
HET    37O             87
HETNAM     37O N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin
HETNAM   2 37O -1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyr
HETNAM   3 37O imidin-1(2H)-yl]methyl}phenyl)propanamide
FORMUL      37O    C35 H40 N8 O4

RESIDUE   37P     72
CONECT      O2S    1 S
CONECT      S      4 O2S  O1S  O5'  N45
CONECT      O1S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  C3'  O4'  H3
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 C2'  N9A  O4'  H8
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H9
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A  H10  H11
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H12
CONECT      O4'    2 C4'  C1'
CONECT      N45    3 S    C44  H13
CONECT      C44    3 N45  O46  C43
CONECT      O46    1 C44
CONECT      C43    4 C44  C42  H14  H15
CONECT      C42    4 C43  C16  H16  H17
CONECT      C16    4 C42  C15  H18  H19
CONECT      C15    4 C16  C13  H20  H21
CONECT      C13    3 C15  C12  C14
CONECT      C12    3 C13  O16  C17
CONECT      O16    1 C12
CONECT      C17    3 C12  C8   H22
CONECT      C8     3 C17  C9   O7
CONECT      C9     3 C8   C14  N10
CONECT      C14    3 C13  C9   H24
CONECT      O7     2 C8   C6
CONECT      C6     3 O7   C11  C1
CONECT      C11    3 C6   N10  C4
CONECT      N10    2 C9   C11
CONECT      C1     3 C6   C2   H26
CONECT      C2     3 C1   O15  C3
CONECT      O15    2 C2   H27
CONECT      C3     3 C2   C4   H28
CONECT      C4     3 C11  C3   H29
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C2A
CONECT      H10    1 N6A
CONECT      H11    1 N6A
CONECT      H12    1 C8A
CONECT      H13    1 N45
CONECT      H14    1 C43
CONECT      H15    1 C43
CONECT      H16    1 C42
CONECT      H17    1 C42
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H24    1 C14
CONECT      H26    1 C1
CONECT      H27    1 O15
CONECT      H28    1 C3
CONECT      H29    1 C4
END   
HET    37P             72
HETNAM     37P 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]
HETNAM   2 37P sulfamoyl}adenosine
FORMUL      37P    C27 H27 N7 O10 S1

RESIDUE   37Q     43
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C3   C14  H2
CONECT      C6     3 C4   C14  H3
CONECT      C7     3 C8   C15  H4
CONECT      C8     3 C7   C16  H5
CONECT      C10    3 C18  N21  H6
CONECT      C13    3 C20  C1   H7
CONECT      C15    3 C7   C9   N25
CONECT      C17    3 C9   C16  N26
CONECT      C20    3 C13  N25  O27
CONECT      C1     3 C13  H9   H10
CONECT      C2     3 C4   C3   H12
CONECT      C3     3 C5   C2   H13
CONECT      C9     3 C15  C17  H14
CONECT      C11    3 C19  N21  H15
CONECT      C12    3 N22  N26  H16
CONECT      C14    3 C5   C6   N24
CONECT      C16    3 C8   C17  N22
CONECT      C18    3 C10  N23  N24
CONECT      C19    3 C11  N23  N26
CONECT      N21    2 C10  C11
CONECT      N22    2 C12  C16
CONECT      N23    2 C18  C19
CONECT      N24    3 C14  C18  H17
CONECT      N25    3 C15  C20  H18
CONECT      N26    3 C17  C12  C19
CONECT      O27    1 C20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 N24
CONECT      H18    1 N25
END   
HET    37Q             43
HETNAM     37Q N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl
HETNAM   2 37Q }prop-2-enamide
FORMUL      37Q    C20 H16 N6 O1

RESIDUE   37R     41
CONECT      O15    2 C2   H2
CONECT      C2     3 O15  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   O7   C11
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C17  C9
CONECT      C17    3 C8   C12  H17
CONECT      C12    3 C17  O16  C13
CONECT      O16    2 C12 HO16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      C11    3 C6   C4   N10
CONECT      N10    3 C11  C9   H5
CONECT      C9     3 C8   N10  C14
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C12  C14  C15
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C42 H161 H162
CONECT      C42    4 C16  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    3 C43  O46  N45
CONECT      O46    1 C44
CONECT      N45    3 C44 H451 H452
CONECT      H2     1 O15
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     HO16    1 O16
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 N10
CONECT      H14    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    37R             41
HETNAM     37R 5-(3,7-dihydroxy-10H-phenoxazin-2-yl)pentanamide
FORMUL      37R    C17 H18 N2 O4

RESIDUE   37T     21
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C13  C8
CONECT      C13    4 N7  H131 H132 H133
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   C12  C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    37T             21
HETSYN     37T 3,7-DIMETHYLXANTHINE; 3,7-DIMETHYLPURINE-2,6-DIONE
HETNAM     37T THEOBROMINE
FORMUL      37T    C7 H8 N4 O2

RESIDUE   37U     51
CONECT      N25    3 C7  HN25 HN2A
CONECT      C7     4 N25  C6   C8   H7
CONECT      C6     3 C7   O27  N15
CONECT      O27    1 C6
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C14    3 C9   C13  H14
CONECT      C11    3 C10  C12  H11
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N15    3 C6   C5   C15
CONECT      C5     4 N15  C4   C17  H5
CONECT      C4     3 C5   O26  N9
CONECT      O26    1 C4
CONECT      C17    4 C5   C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 N15  C16  H15 H15A
CONECT      C1     3 C2   C21  H1
CONECT      C2     3 C1   C3   C18
CONECT      C3     4 C2   N9   H3   H3A
CONECT      N9     3 C4   C3   HN9
CONECT      C18    3 C2   C19  H18
CONECT      C19    3 C18  F7   C20
CONECT      F7     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN9    1 N9
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    37U             51
HETSYN     37U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluoroph
HETSYN   2 37U enyl)methyl)pyrrolidine-2-carboxamide
HETNAM     37U D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
FORMUL      37U    C21 H24 F1 N3 O2

RESIDUE   37V     38
CONECT      N1     3 C3   C19  H1
CONECT      C3     4 N1   C4   H2   H3
CONECT      C4     3 C3   S5   N13
CONECT      S5     2 C4   C6
CONECT      C6     3 S5   C7   C12
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C12  H7
CONECT      C12    3 C6   C10  N13
CONECT      N13    2 C4   C12
CONECT      C19    3 N1   O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C30
CONECT      C22    3 C21  C24  H8
CONECT      C24    3 C22  C26  H9
CONECT      C26    3 C24  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C26  C30  H10
CONECT      C30    3 C21  C28  O31
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H11  H12
CONECT      C33    3 C32  O34  O36
CONECT      O34    2 C33  H13
CONECT      O36    1 C33
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 O34
END   
HET    37V             38
HETNAM     37V {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophe
HETNAM   2 37V noxy}acetic acid
FORMUL      37V    C17 H13 F1 N2 O4 S1

RESIDUE   37W     48
CONECT      C10    3 S09  N11  C20
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C25
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C24
CONECT      C06    3 C05  C07  C20
CONECT      C07    3 C06  C08  S09
CONECT      C08    4 C07  H6   H7   H8
CONECT      S09    2 C10  C07
CONECT      N11    3 C10  C12  H9
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H16
CONECT      C20    3 C10  C06  C21
CONECT      C21    3 C20  N22  O23
CONECT      N22    3 C21  H17  H18
CONECT      O23    1 C21
CONECT      C24    3 C05  C25  H19
CONECT      C25    3 C02  C24  C26
CONECT      C26    4 C25  H20  H21  H22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 N11
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 O19
CONECT      H17    1 N22
CONECT      H18    1 N22
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    37W             48
HETNAM     37W 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen
HETNAM   2 37W -2-yl]amino}-5-oxopentanoic acid
FORMUL      37W    C19 H22 N2 O4 S1

RESIDUE   37X     91
CONECT      OAL    2 CBP  H1
CONECT      OAN    2 CCH  H2
CONECT      C1     4 O1   C2   O5   H3
CONECT      O1     2 C1   CBS
CONECT      C2     4 C1   O2   C3   H4
CONECT      O2     2 C2   H5
CONECT      C3     4 C2   O3   C4   H6
CONECT      O3     2 C3   H7
CONECT      C4     4 C3   O4   C5   H8
CONECT      O4     2 C4   H9
CONECT      C5     4 C4   O5   C6   H10
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H11  H12
CONECT      O6     2 C6   H13
CONECT      OAP    2 CCL  H14
CONECT      CBC    4 CBE  H15  H16  H17
CONECT      CBD    4 CBF  H18  H19  H20
CONECT      CBE    4 CBC  CBG  H21  H22
CONECT      CBF    4 CBD  CBH  H23  H24
CONECT      CBG    4 CBE  CBI  H25  H26
CONECT      CBH    4 CBF  CBJ  H27  H28
CONECT      CBI    4 CBG  CBK  H29  H30
CONECT      CBJ    4 CBH  CBL  H31  H32
CONECT      CBK    4 CBI  CBQ  H33  H34
CONECT      CBL    4 CBJ  CBR  H35  H36
CONECT      CBP    4 OAL  CCF  H37  H38
CONECT      CBQ    4 CBK  CCM  H39  H40
CONECT      CBR    4 CBL  CCM  H41  H42
CONECT      CBS    4 O1   CCM  H43  H44
CONECT      CBT    4 OBV  CCM  H45  H46
CONECT      OBV    2 CBT  CCJ
CONECT      OBX    2 CCF  CCJ
CONECT      OCB    2 CCQ  H47
CONECT      CCF    4 CBP  OBX  CCQ  H48
CONECT      CCH    4 OAN  CCL  CCQ  H49
CONECT      CCJ    4 OBV  OBX  CCL  H50
CONECT      CCL    4 OAP  CCH  CCJ  H51
CONECT      CCM    4 CBQ  CBR  CBS  CBT
CONECT      CCQ    4 OCB  CCF  CCH  H52
CONECT      H1     1 OAL
CONECT      H2     1 OAN
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C4
CONECT      H9     1 O4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O6
CONECT      H14    1 OAP
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 CBC
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 CBD
CONECT      H21    1 CBE
CONECT      H22    1 CBE
CONECT      H23    1 CBF
CONECT      H24    1 CBF
CONECT      H25    1 CBG
CONECT      H26    1 CBG
CONECT      H27    1 CBH
CONECT      H28    1 CBH
CONECT      H29    1 CBI
CONECT      H30    1 CBI
CONECT      H31    1 CBJ
CONECT      H32    1 CBJ
CONECT      H33    1 CBK
CONECT      H34    1 CBK
CONECT      H35    1 CBL
CONECT      H36    1 CBL
CONECT      H37    1 CBP
CONECT      H38    1 CBP
CONECT      H39    1 CBQ
CONECT      H40    1 CBQ
CONECT      H41    1 CBR
CONECT      H42    1 CBR
CONECT      H43    1 CBS
CONECT      H44    1 CBS
CONECT      H45    1 CBT
CONECT      H46    1 CBT
CONECT      H47    1 OCB
CONECT      H48    1 CCF
CONECT      H49    1 CCH
CONECT      H50    1 CCJ
CONECT      H51    1 CCL
CONECT      H52    1 CCQ
END   
HET    37X             91
HETNAM     37X Octyl Glucose Neopentyl Glycol 
FORMUL      37X    C27 H52 O12

RESIDUE   37Y     90
CONECT      C2     3 O3   C4   N1
CONECT      O3     1 C2
CONECT      C4     4 C2   N5   H1   H2
CONECT      N5     3 C4   C6   C10
CONECT      O8     2 C7   C9
CONECT      C6     4 N5   C7   H4   H5
CONECT      C10    4 N5   C9   H6   H7
CONECT      C7     4 O8   C6   H8   H9
CONECT      C9     4 O8   C10  H10  H11
CONECT      N1     3 C2   C11  H12
CONECT      C11    4 N1   C12  C13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H17
CONECT      C16    4 N15  C17  C26  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  O22  C24
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23  H24  H25
CONECT      C24    3 C21  C25  H26
CONECT      C25    3 C18  C24  H27
CONECT      C26    3 C16  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C31  H29
CONECT      C30    4 C29  C41  H30  H31
CONECT      C41    4 C30  C42  C46  H32
CONECT      C42    4 C41  C43  H33  H34
CONECT      C43    4 C42  C44  H35  H36
CONECT      C44    4 C43  C45  H37  H38
CONECT      C45    4 C44  C46  H39  H40
CONECT      C46    4 C41  C45  H41  H42
CONECT      C31    3 C29  O32  C37
CONECT      O32    1 C31
CONECT      C37    4 C31  C38  C39  H45
CONECT      C38    4 C37  H46  H47  H48
CONECT      C39    4 C37  O40  H49  H50
CONECT      O40    2 C39  H51
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 N1
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H27    1 C25
CONECT      H22    1 C20
CONECT      H26    1 C24
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C43
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 C46
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      H49    1 C39
CONECT      H50    1 C39
CONECT      H51    1 O40
END   
HET    37Y             90
HETNAM     37Y N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohex
HETNAM   2 37Y yl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyro
HETNAM   3 37Y sinamide
FORMUL      37Y    C31 H48 N4 O7

RESIDUE   37Z     32
CONECT      N01    3 C02 H011 HN01
CONECT      C02    4 N01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  N06  H1   H2
CONECT      N06    3 C05  C07  H3
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  N11 H101 H102
CONECT      N11    3 C10 HN11 H112
CONECT     H011    1 N01
CONECT     HN01    1 N01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT      H1     1 C05
CONECT      H2     1 C05
CONECT      H3     1 N06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     H112    1 N11
END   
HET    37Z             32
HETNAM     37Z sym-homospermidine
FORMUL      37Z    C8 H21 N3

RESIDUE   380     57
CONECT      C1     3 N1   N2   C2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      N2     2 C1   HN2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C6
CONECT      N3     3 C5   C11  HA
CONECT      C11    4 N3   C22  C12  H11
CONECT      C22    3 C11  N24  O23
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O23    1 C22
CONECT      C12    3 C11  C17  C16
CONECT      C17    3 C12  C19  H17
CONECT      C19    3 C17  O2   C20
CONECT      O2     2 C19  C24
CONECT      C24    4 O2  H241 H242 H243
CONECT      C20    3 C19  O3   C18
CONECT      O3     2 C20  C32
CONECT      C32    4 O3  H321 H322 H323
CONECT      C16    3 C12  C18  H16
CONECT      C18    3 C20  C16  H18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 N3
CONECT      H11    1 C11
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    380             57
HETNAM     380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2
HETNAM   2 380 -(3,4-DIMETHOXYPHENYL)ACETAMIDE
FORMUL      380    C24 H26 N4 O3

RESIDUE   381     36
CONECT      O1     2 P    H1
CONECT      P      4 O1   C3   O2   C4
CONECT      C3     4 P    C2   H2   H3
CONECT      C2     4 C3   C1   H4   H5
CONECT      C1     4 C2   N    H6   H7
CONECT      N      3 C1   H8   H9
CONECT      O2     1 P
CONECT      C4     4 P    C5   H11  H12
CONECT      C5     4 C4   C10  C6   H13
CONECT      C10    4 C5   C9   H14  H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C9   C7   H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     4 C5   C7   H22  H23
xxCONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C6
END   
HET    381             36
HETSYN     381 CGP 46381
HETNAM     381 (S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
FORMUL      381    C10 H22 N1 O2 P1

RESIDUE   382     55
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C15  H4
CONECT      C5     4 C4   C6   H51 H52A
CONECT      C6     4 C1   C5   H61  H62
CONECT      C15    4 C4   F17  F18  C19
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    4 C15  N20 H191 H192
CONECT      N20    3 C19  C23  H20
CONECT      C23    3 N20  C24  N28
CONECT      C24    3 C23  C25  N31
CONECT      C25    3 C24  C26  O33
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C23  C27
CONECT      N31    2 C24  C32
CONECT      C32    3 N31  O33  C34
CONECT      O33    2 C25  C32
CONECT      C34    4 C32  C36 H341 H342
CONECT      C36    3 C34  C39  C43
CONECT      C39    3 C36  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C36  C42  N48
CONECT      N48    3 C43  N49  C52
CONECT      N49    2 N48  C50
CONECT      C50    3 N49  N51  H50
CONECT      N51    2 C50  C52
CONECT      C52    3 N48  N51  H52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H50    1 C50
CONECT      H52    1 C52
END   
HET    382             55
HETSYN     382 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-
HETSYN   2 382 1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-
HETSYN   3 382 AMINE
HETNAM     382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO
HETNAM   2 382 -2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE
FORMUL      382    C22 H23 F2 N7 O1

RESIDUE   383     52
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H23
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   O31  H4
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C4   C30
CONECT      O32    2 C3   H32
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H23    1 O23
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 O32
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    383             52
HETSYN     383 SB-219383
HETNAM     383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8
HETNAM   2 383 -TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACET
HETNAM   3 383 IC ACID
FORMUL      383    C17 H23 N3 O9

RESIDUE   384     59
CONECT      CBA    4 OAZ  H1   H2   H3
CONECT      OAZ    2 CBA  CAY
CONECT      CAY    4 OAZ  CAX  H4   H5
CONECT      CAX    4 CAY  OAW  H6   H7
CONECT      OAW    2 CAX  CAF
CONECT      CAF    4 OAW  CAA  CAE  H8
CONECT      CAA    4 CAF  NAB  H9   H10
CONECT      NAB    3 CAA  CBB  C
CONECT      CBB    4 NAB  CBC  H11  H12
CONECT      CBC    4 CBB  OBD  H13  H14
CONECT      OBD    2 CBC  CBE
CONECT      CBE    4 OBD  H15  H16  H17
CONECT      C      3 NAB  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H18
CONECT      CB     4 CA   CAH  H19  H20
CONECT      CAH    4 CB   CAI  H21  H22
CONECT      CAI    4 CAH  CAE  H23  H24
CONECT      CAE    4 CAF  CAI  N    H25
CONECT      N      3 CA   CAE  SAK
CONECT      SAK    4 N    OAL  OAM  CAN
CONECT      OAL    1 SAK
CONECT      OAM    1 SAK
CONECT      CAN    3 SAK  CAS  CAO
CONECT      CAS    3 CAN  CAR  H26
CONECT      CAR    3 CAS  CL1  CAQ
CONECT      CL1    1 CAR
CONECT      CAQ    3 CAR  CAP  H27
CONECT      CAP    3 CAQ  CL2  CAO
CONECT      CL2    1 CAP
CONECT      CAO    3 CAN  CAP  H28
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAF
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CBB
CONECT      H12    1 CBB
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 CBE
CONECT      H16    1 CBE
CONECT      H17    1 CBE
CONECT      H18    1 CA
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 CAH
CONECT      H22    1 CAH
CONECT      H23    1 CAI
CONECT      H24    1 CAI
CONECT      H25    1 CAE
CONECT      H26    1 CAS
CONECT      H27    1 CAQ
CONECT      H28    1 CAO
END   
HET    384             59
HETNAM     384 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-metho
HETNAM   2 384 xyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]de
HETNAM   3 384 can-2-one
FORMUL      384    C20 H28 Cl2 N2 O6 S1

RESIDUE   385     89
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   O5   O6   H2
CONECT      C3     4 C1   C7   O8   H3
CONECT      C4     4 C1   C9   H41  H42
CONECT      O5     2 C2   C7
CONECT      O6     2 C2   C9
CONECT      C7     4 C3   O5   H71  H72
CONECT      O8     2 C3   C10
CONECT      C9     4 C4   O6   H91  H92
CONECT      C10    3 O8   N11  O12
CONECT      N11    3 C10  C13 HN11
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H13
CONECT      C14    4 C13  C16 H141 H142
CONECT      C15    4 C13  C17  O18  H15
CONECT      C16    3 C14  C19  C20
CONECT      C17    4 C15  N21 H171 H172
CONECT      O18    2 C15 HO18
CONECT      C19    3 C16  C22  H19
CONECT      C20    3 C16  C23  H20
CONECT      N21    3 C17  S24  C25
CONECT      C22    3 C19  C26  H22
CONECT      C23    3 C20  C26  H23
CONECT      S24    4 N21  C27  O28  O29
CONECT      C25    4 N21  C30 H251 H252
CONECT      C26    3 C22  C23  O31
CONECT      C27    3 S24  C32  C33
CONECT      O28    1 S24
CONECT      O29    1 S24
CONECT      C30    4 C25  C34  C35  H30
CONECT      O31    2 C26  C36
CONECT      C32    3 C27  C37  H32
CONECT      C33    3 C27  C38  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      C35    4 C30 H351 H352 H353
CONECT      C36    4 O31  C39 H361 H362
CONECT      C37    3 C32  C40  O41
CONECT      C38    3 C33  C40  H38
CONECT      C39    3 C36  N42  C43
CONECT      C40    3 C37  C38  O44
CONECT      O41    2 C37  C45
CONECT      N42    2 C39  C46
CONECT      C43    3 C39  S47  H43
CONECT      O44    2 C40  C45
CONECT      C45    4 O41  O44 H451 H452
CONECT      C46    3 N42  S47  C48
CONECT      S47    2 C43  C46
CONECT      C48    4 C46 H481 H482 H483
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    385             89
HETNAM     385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-
HETNAM   2 385 [(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDRO
HETNAM   3 385 XY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROP
HETNAM   4 385 YL]CARBAMATE
FORMUL      385    C33 H41 N3 O10 S2

RESIDUE   386     46
CONECT      N1     3 C9   C8   H1
CONECT      C2     3 C4   C1   H2
CONECT      O2     1 C8
CONECT      N3     3 C13  C12  H3
CONECT      C4     3 C2   C6   H4
CONECT      N4     3 C14  C13  H5
CONECT      C5     3 C6   C3   H6
CONECT      C6     3 C4   C5   H7
CONECT      F5     1 C19
CONECT      C19    4 F5   F4   O4   O5
CONECT      F4     1 C19
CONECT      O4     2 C19  C15
CONECT      C15    3 O4   C17  C16
CONECT      C17    3 C15  C14  H8
CONECT      O5     2 C19  C16
CONECT      C16    3 C15  O5   C18
CONECT      C18    3 C16  C20  H9
CONECT      C20    3 C18  C14  N5
CONECT      C14    3 N4   C17  C20
CONECT      N5     2 C20  C13
CONECT      C13    3 N3   N4   N5
CONECT      C12    3 N3   O3   C10
CONECT      O3     1 C12
CONECT      C10    3 C12  C11  N2
CONECT      C11    3 C10  S    H11
CONECT      S      2 C11  C9
CONECT      N2     2 C10  C9
CONECT      C9     3 N1   S    N2
CONECT      C8     3 N1   O2   C1
CONECT      C1     3 C2   C8   C3
CONECT      C3     3 C5   C1   O1
CONECT      O1     2 C3   C7
CONECT      C7     4 O1   F3   F2   F1
CONECT      F3     1 C7
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 N4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H11    1 C11
END   
HET    386             46
HETNAM     386 N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl
HETNAM   2 386 )-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4
HETNAM   3 386 -carboxamide
FORMUL      386    C20 H10 F5 N5 O5 S1

RESIDUE   387     43
CONECT      CAI    3 CAU  CAW  H1
CONECT      CAU    3 CAI  CLC  CAH
CONECT      CLC    1 CAU
CONECT      CAH    3 CAU  CAV  H2
CONECT      CAV    3 CAH  CLD  CAJ
CONECT      CLD    1 CAV
CONECT      CAJ    3 CAV  CAW  H3
CONECT      CAW    3 CAI  CAJ  CAO
CONECT      CAO    4 CAW  NAP  H4   H18
CONECT      NAP    3 CAO  CAM  H19
CONECT      CAM    4 NAP  CAL  H5   H6
CONECT      CAL    4 CAM  CAN  H7   H8
CONECT      CAN    4 CAL  NAQ  H9   H10
CONECT      NAQ    3 CAN  CAS  H11
CONECT      CAS    3 NAQ  OAA  NAR
CONECT      OAA    1 CAS
CONECT      NAR    3 CAS  CAX  H12
CONECT      CAX    3 NAR  CAK  CAG
CONECT      CAK    3 CAX  CAT  H13
CONECT      CAG    3 CAX  CAE  H14
CONECT      CAE    3 CAG  CAF  H15
CONECT      CAF    3 CAE  CAT  H16
CONECT      CAT    3 CAK  CAF  OAB
CONECT      OAB    2 CAT  H17
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAJ
CONECT      H4     1 CAO
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 NAQ
CONECT      H12    1 NAR
CONECT      H13    1 CAK
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAF
CONECT      H17    1 OAB
CONECT      H18    1 CAO
CONECT      H19    1 NAP
END   
HET    387             43
HETNAM     387 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphe
HETNAM   2 387 nyl)urea
FORMUL      387    C17 H19 Cl2 N3 O2

RESIDUE   388     36
CONECT      C1     4 N10  C2   H11  H12
CONECT      N10    3 C1   C11 HN10
CONECT      C11    3 N10  O12  C8
CONECT      O12    1 C11
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   F9   C6
CONECT      F9     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   BR8  C4
CONECT      BR8    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C11  C9   C15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C12    3 C10  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C8   C14  O20
CONECT      O20    2 C15  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O24  O23
CONECT      O24    1 C22
CONECT      O23    2 C22 HO23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO23    1 O23
END   
HET    388             36
HETSYN     388 IDD388
HETNAM     388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPH
HETNAM   2 388 ENOXY)ACETIC ACID
FORMUL      388    C16 H12 Br1 Cl1 F1 N1 O4

RESIDUE   389     70
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  C17
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 N13  C16  H17 H17A
CONECT      C18    3 C14  O19  N21
CONECT      O19    1 C18
CONECT      C20    4 N21  C22  H20 H20A
CONECT      N21    3 C18  C20 HN21
CONECT      C22    4 C20  C23  C29  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 C22  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    389             70
HETNAM     389 L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide
FORMUL      389    C27 H36 N4 O3

RESIDUE   38A     33
CONECT      CAK    4 CAC  H1   H2   O4
CONECT      CAC    3 CAK  CAB  CAD
CONECT      CAB    3 CAC  CAG  CAA
CONECT      CAG    4 CAB  H4   H5   H6
CONECT      CAD    3 CAC  CAI  CAE
CONECT      CAI    4 CAD  H7   H8   H9
CONECT      CAE    3 CAD  CAL  CAF
CONECT      CAL    4 CAE  H10  H11  O2
CONECT      CAF    3 CAE  CAH  CAA
CONECT      CAH    4 CAF  H13  H14  H15
CONECT      CAA    3 CAB  CAF  CAJ
CONECT      CAJ    4 CAA  H16  H17  O1
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      O1     2 CAJ  H3
CONECT      O2     2 CAL  H12
CONECT      O4     2 CAK  H18
CONECT      H3     1 O1
CONECT      H12    1 O2
CONECT      H18    1 O4
END   
HET    38A             33
HETNAM     38A (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
FORMUL      38A    C12 H18 O3

RESIDUE   38B     30
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    3 CAA  NAC  NAF
CONECT      NAC    2 CAB  CAD
CONECT      NAF    3 CAB  CAG  H4
CONECT      CAG    3 NAF  OAK  CAH
CONECT      OAK    1 CAG
CONECT      CAH    3 CAG  CAD  CAI
CONECT      CAD    3 NAC  CAH  OAE
CONECT      OAE    2 CAD  NAJ
CONECT      NAJ    2 OAE  CAI
CONECT      CAI    3 CAH  NAJ  CAL
CONECT      CAL    3 CAI  CAM  CAO
CONECT      CAM    3 CAL  CAN  H5
CONECT      CAN    3 CAM  CAQ  H6
CONECT      CAQ    3 CAN  CAP  H7
CONECT      CAP    3 CAQ  CAO  H8
CONECT      CAO    3 CAL  CAP  OAR
CONECT      OAR    2 CAO  CAS
CONECT      CAS    4 OAR  H9   H10  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAF
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAQ
CONECT      H8     1 CAP
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAS
END   
HET    38B             30
HETNAM     38B 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidi
HETNAM   2 38B n-4(5H)-one
FORMUL      38B    C13 H11 N3 O3

RESIDUE   38C     41
CONECT      FAJ    1 CAI
CONECT      CAI    4 FAJ  FAK  FAL  CAH
CONECT      FAK    1 CAI
CONECT      FAL    1 CAI
CONECT      CAH    3 CAI  CAG  CAM
CONECT      CAG    3 CAH  CAF  H1
CONECT      CAF    3 CAG  CAE  H2
CONECT      CAM    3 CAH  CAN  H3
CONECT      CAN    3 CAM  CAE  NAO
CONECT      CAE    3 CAF  CAN  NAD
CONECT      NAD    2 CAE  CAC
CONECT      NAO    2 CAN  CAP
CONECT      CAP    3 NAO  CAC  NAQ
CONECT      CAC    3 NAD  CAP  CAB
CONECT      CAB    3 CAC  OBA  OAA
CONECT      OBA    2 CAB  H15
CONECT      OAA    1 CAB
CONECT      NAQ    3 CAP  CAR  H13
CONECT      CAR    4 NAQ  CAS  H5   H14
CONECT      CAS    3 CAR  CAZ  CAT
CONECT      CAZ    3 CAS  CAY  H6
CONECT      CAY    3 CAZ  CAV  H7
CONECT      CAV    3 CAY  OAW  CAU
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  H8   H9   H10
CONECT      CAU    3 CAV  CAT  H11
CONECT      CAT    3 CAS  CAU  H12
CONECT      H1     1 CAG
CONECT      H2     1 CAF
CONECT      H3     1 CAM
CONECT      H5     1 CAR
CONECT      H6     1 CAZ
CONECT      H7     1 CAY
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 NAQ
CONECT      H14    1 CAR
CONECT      H15    1 OBA
END   
HET    38C             41
HETNAM     38C 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxali
HETNAM   2 38C ne-2-carboxylic acid
FORMUL      38C    C18 H14 F3 N3 O3

RESIDUE   38D     31
CONECT      N12    2 C13  N11
CONECT      C13    3 N12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C16  CL1  C19
CONECT      C20    3 C14  C19  CL2
CONECT      C01    3 C02  C08  H3
CONECT      C02    3 C01  O03  C04
CONECT      O03    2 C02  H4
CONECT      C04    3 C02  C05  O07
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C08  H6
CONECT      O07    2 C04  H7
CONECT      C08    3 C01  C06  C09
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 N12  C09  H8
CONECT      C14    3 C13  C15  C20
CONECT      C16    3 C15  C17  H9
CONECT      CL1    1 C17
CONECT      C19    3 C17  C20  H10
CONECT      CL2    1 C20
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 O03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 O07
CONECT      H8     1 N11
CONECT      H9     1 C16
CONECT      H10    1 C19
END   
HET    38D             31
HETNAM     38D N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxyb
HETNAM   2 38D enzohydrazide
FORMUL      38D    C14 H10 Cl2 N2 O3

RESIDUE   38E     28
CONECT      F1     1 C2
CONECT      C2     3 F1   C1   C3
CONECT      C1     3 C2   O1   C
CONECT      O1     2 C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H3
CONECT      C      3 C1   C5   F
CONECT      F      1 C
CONECT      C6     3 C4   C7   H4
CONECT      C7     3 C6   C9   N
CONECT      C9     3 C7   O    N1
CONECT      O      1 C9
CONECT      N1     3 C9   C10  C8
CONECT      C10    4 N1   H5   H6   H7
CONECT      C8     3 N1   N    C11
CONECT      N      2 C7   C8
CONECT      C11    4 C8   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
END   
HET    38E             28
HETNAM     38E (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl
HETNAM   2 38E -3,5-dihydro-4H-imidazol-4-one
FORMUL      38E    C12 H10 F2 N2 O2

RESIDUE   38F     48
CONECT      CAO    4 CAP  CAN  H1   H2
CONECT      CAP    3 CAO  CAS  CAQ
CONECT      CAS    3 CAP  CAT  H3
CONECT      CAT    3 CAS  CAU  H4
CONECT      CAU    3 CAT  CAV  H5
CONECT      CAV    3 CAU  CAQ  H6
CONECT      CAQ    3 CAP  CAV  CAR
CONECT      CAR    4 CAQ  CAN  H7   H8
CONECT      CAN    4 CAO  CAR  NAM  H9
CONECT      NAM    3 CAN  CAL  H10
CONECT      CAL    4 NAM  CAI  H12  H13
CONECT      CAI    4 CAL  OAH  CAJ  H14
CONECT      OAH    2 CAI  H15
CONECT      CAJ    4 CAI  OAK  H16  H17
CONECT      OAK    2 CAJ  CAF
CONECT      CAF    3 OAK  CAG  CAE
CONECT      CAG    3 CAF  CAB  H18
CONECT      CAB    3 CAG  CAA  CAC
CONECT      CAA    4 CAB  H19  H20  H21
CONECT      CAC    3 CAB  CAW  CAD
CONECT      CAW    4 CAC  H22  H23  H24
CONECT      CAD    3 CAC  CAE  H25
CONECT      CAE    3 CAF  CAD  H26
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAS
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAV
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAN
CONECT      H10    1 NAM
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAI
CONECT      H15    1 OAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAG
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 CAW
CONECT      H25    1 CAD
CONECT      H26    1 CAE
END   
HET    38F             48
HETNAM     38F (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethyl
HETNAM   2 38F phenoxy)propan-2-ol
FORMUL      38F    C20 H25 N1 O2

RESIDUE   38G     59
CONECT      CBF    4 OBE  H1   H2   H3
CONECT      OBE    2 CBF  CAZ
CONECT      CAZ    3 OBE  CAY  CBA
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CBA    3 CAZ  OBD  CBB
CONECT      OBD    2 CBA  H5
CONECT      CBB    3 CBA  CBC  H6
CONECT      CBC    3 CBB  CAX  H7
CONECT      CAX    3 CAY  CBC  CAV
CONECT      CAV    3 CAX  CAU  NAW
CONECT      CAU    3 CAV  CAT  H8
CONECT      CAT    3 CAU  CAR  H9
CONECT      NAW    2 CAV  NAS
CONECT      NAS    3 NAW  CAR  CAG
CONECT      CAR    3 CAT  NAS  NAQ
CONECT      NAQ    2 CAR  CAP
CONECT      CAP    3 NAQ  CAG  H10
CONECT      CAG    3 NAS  CAP  CAB
CONECT      CAB    3 CAG  CAA  CAC
CONECT      CAA    3 CAB  CAF  H11
CONECT      CAC    3 CAB  CAD  H12
CONECT      CAD    3 CAC  CAE  H13
CONECT      CAE    3 CAD  CAF  H14
CONECT      CAF    3 CAA  CAE  CAH
CONECT      CAH    4 CAF  OAI  NAJ  H15
CONECT      OAI    2 CAH  H16
CONECT      NAJ    3 CAH  CAK  H17
CONECT      CAK    4 NAJ  CAL  H19  H20
CONECT      CAL    4 CAK  NAM  H21  H22
CONECT      NAM    3 CAL  CAO  CAN
CONECT      CAO    4 NAM  H24  H25  H26
CONECT      CAN    4 NAM  H27  H28  H29
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBF
CONECT      H4     1 CAY
CONECT      H5     1 OBD
CONECT      H6     1 CBB
CONECT      H7     1 CBC
CONECT      H8     1 CAU
CONECT      H9     1 CAT
CONECT      H10    1 CAP
CONECT      H11    1 CAA
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAE
CONECT      H15    1 CAH
CONECT      H16    1 OAI
CONECT      H17    1 NAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAN
END   
HET    38G             59
HETNAM     38G 4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)me
HETNAM   2 38G thyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphen
HETNAM   3 38G ol
FORMUL      38G    C24 H27 N5 O3

RESIDUE   38H     77
CONECT      C1     3 S1   C2   C6
CONECT      N1     2 C6   C7
CONECT      O1     1 C8
CONECT      S1     2 C1   C7
CONECT      C2     3 C1   C3   H1
CONECT      N2     3 C7   C8   H2
CONECT      O2     1 C20
CONECT      S2     2 C18  C21
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C15  C16  C18
CONECT      O3     2 C20  H4
CONECT      C4     3 C3   C5   H5
CONECT      N4     2 C18  C19
CONECT      O4     2 C24  C25
CONECT      C5     3 C4   C6   H6
CONECT      N5     3 N6   C28  C35
CONECT      C6     3 C1   N1   C5
CONECT      N6     2 N5   C31
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 O1   N2   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 N3   C14  H10  H11
CONECT      C16    4 N3   C17  H12  H13
CONECT      C17    4 C13  C16  H14  H15
CONECT      C18    3 S2   N3   N4
CONECT      C19    3 N4   C20  C21
CONECT      C20    3 O2   O3   C19
CONECT      C21    3 S2   C19  C22
CONECT      C22    4 C21  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 O4   C23  H20  H21
CONECT      C25    3 O4   C26  C30
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 N5   C27  C29
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C25  C29  H25
CONECT      C31    3 N6   C32  H26
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  N7   H27
CONECT      C34    3 N8   N7   H28
CONECT      C35    3 N5   C32  N8
CONECT      N8     2 C34  C35
CONECT      N7     2 C33  C34
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C33
CONECT      H28    1 C34
END   
HET    38H             77
HETNAM     38H 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoqui
HETNAM   2 38H nolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-
HETNAM   3 38H yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
FORMUL      38H    C35 H28 N8 O4 S2

RESIDUE   38I     60
CONECT      CL2    1 C26
CONECT      C26    3 CL2  C25  C27
CONECT      C25    3 C26  CL1  C24
CONECT      CL1    1 C25
CONECT      C24    3 C25  C23  H1
CONECT      C23    3 C24  C22  H2
CONECT      C27    3 C26  C22  H3
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  N16  H4   H5
CONECT      N16    3 C21  C17  C15
CONECT      C17    4 N16  C19  C18  H7
CONECT      C19    4 C17  C20  H8   H9
CONECT      C20    4 C19  C15  H10  H11
CONECT      C15    4 N16  C20  C14  H12
CONECT      C14    4 C15  C7   H13  H14
CONECT      C18    4 C17  C7   H15  H16
CONECT      C7     4 C14  C18  C4   H17
CONECT      C4     4 C7   C1   N6   C5
CONECT      C1     3 C4   O3   O2
CONECT      O3     2 C1   H18
CONECT      O2     1 C1
CONECT      N6     3 C4   H19  H20
CONECT      C5     4 C4   C8   H22  H23
CONECT      C8     4 C5   C9   H24  H25
CONECT      C9     4 C8   C10  H26  H27
CONECT      C10    4 C9   B11  H28  H29
CONECT      B11    4 C10  O30  O13  O12
CONECT      O30    2 B11  H30
CONECT      O13    2 B11  H31
CONECT      O12    2 B11  H32
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C27
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C7
CONECT      H18    1 O3
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 O30
CONECT      H31    1 O13
CONECT      H32    1 O12
END   
HET    38I             60
HETNAM     38I {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenz
HETNAM   2 38I yl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)bora
HETNAM   3 38I te(1-)
FORMUL      38I    C20 H30 B1 Cl2 N2 O5 1-

RESIDUE   38J     66
CONECT      C2A    4 C3A  C1A  O2A  H1
CONECT      C3A    4 C2A  C4A  O3A  H2
CONECT      C4A    4 C3A  C5A  O4A  H3
CONECT      C5A    4 C4A  C6A  O5A  H4
CONECT      C6A    4 C5A  O6A  H5   H6
CONECT      C1A    4 C2A  O1X  O5A  H31
CONECT      O1X    2 C1A  H32
CONECT      O2A    2 C2A  H7
CONECT      O3A    2 C3A  H8
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A  H9
CONECT      C1B    4 O4A  C2B  O5B  H10
CONECT      C2B    4 C1B  C3B  O2B  H11
CONECT      C3B    4 C2B  C4B  O3B  H12
CONECT      C4B    4 C3B  C5B  O4B  H13
CONECT      C5B    4 C4B  C6B  O5B  H14
CONECT      C6B    4 C5B  O6B  H15  H16
CONECT      O2B    2 C2B  H17
CONECT      O3B    2 C3B  H18
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H19
CONECT      C1C    4 O4B  C2C  O5C  H20
CONECT      C2C    4 C1C  C3C  O2C  H21
CONECT      C3C    4 C2C  C4C  O3C  H22
CONECT      C4C    4 C3C  C5C  O4C  H23
CONECT      C5C    4 C4C  C6C  O5C  H24
CONECT      C6C    4 C5C  O6C  H25  H26
CONECT      O2C    2 C2C  H27
CONECT      O3C    2 C3C  H28
CONECT      O4C    2 C4C  H29
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C  H30
CONECT      H1     1 C2A
CONECT      H2     1 C3A
CONECT      H3     1 C4A
CONECT      H4     1 C5A
CONECT      H5     1 C6A
CONECT      H6     1 C6A
CONECT      H31    1 C1A
CONECT      H32    1 O1X
CONECT      H7     1 O2A
CONECT      H8     1 O3A
CONECT      H9     1 O6A
CONECT      H10    1 C1B
CONECT      H11    1 C2B
CONECT      H12    1 C3B
CONECT      H13    1 C4B
CONECT      H14    1 C5B
CONECT      H15    1 C6B
CONECT      H16    1 C6B
CONECT      H17    1 O2B
CONECT      H18    1 O3B
CONECT      H19    1 O6B
CONECT      H20    1 C1C
CONECT      H21    1 C2C
CONECT      H22    1 C3C
CONECT      H23    1 C4C
CONECT      H24    1 C5C
CONECT      H25    1 C6C
CONECT      H26    1 C6C
CONECT      H27    1 O2C
CONECT      H28    1 O3C
CONECT      H29    1 O4C
CONECT      H30    1 O6C
END   
HET    38J             66
HETSYN     38J beta-MALTOTRIOSE
HETNAM     38J alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1
HETNAM   2 38J ->4)-beta-D-glucopyranose
FORMUL      38J    C18 H32 O16

RESIDUE   38K     53
CONECT      O30    1 S28
CONECT      S28    4 O30  O29  N31  C10
CONECT      O29    1 S28
CONECT      N31    3 S28  H1   H2
CONECT      C10    3 S28  C9   C11
CONECT      C9     3 C10  N8   C14
CONECT      N8     3 C9   C4   H3
CONECT      C4     3 N8   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   O47  O49
CONECT      O47    2 C1   H8
CONECT      O49    1 C1
CONECT      C11    3 C10  N12  H9
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C9   C13  C15
CONECT      C18    3 C13  C17  H10
CONECT      C17    3 C18  C16  C19
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C19    3 C17  C20  C23
CONECT      C20    3 C19  O24  N25
CONECT      O24    2 C20  C25
CONECT      C25    4 O24  H13  H14  H15
CONECT      N25    2 C20  C21
CONECT      C21    3 N25  O26  N22
CONECT      O26    2 C21  C27
CONECT      C27    4 O26  H16  H17  H18
CONECT      N22    2 C21  C23
CONECT      C23    3 C19  N22  H19
CONECT      H1     1 N31
CONECT      H2     1 N31
CONECT      H3     1 N8
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O47
CONECT      H9     1 C11
CONECT      H10    1 C18
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C23
END   
HET    38K             53
HETNAM     38K 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin
HETNAM   2 38K -4-yl]amino}benzoic acid
FORMUL      38K    C22 H19 N5 O6 S1

RESIDUE   38L     16
CONECT      OAK    1 NAG
CONECT      NAG    3 OAK  OAJ  CAA
CONECT      OAJ    1 NAG
CONECT      CAA    3 NAG  CAF  CAB
CONECT      CAF    3 CAA  OAH  CAE
CONECT      OAH    2 CAF  H1
CONECT      CAE    3 CAF  CAD  H2
CONECT      CAD    3 CAE  CAC  H3
CONECT      CAC    3 CAD  CAB  H4
CONECT      CAB    3 CAA  CAC  OAI
CONECT      OAI    2 CAB  H5
CONECT      H1     1 OAH
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 OAI
END   
HET    38L             16
HETNAM     38L 2-nitrobenzene-1,3-diol
FORMUL      38L    C6 H5 N1 O4

RESIDUE   38M     72
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C4   O    N
CONECT      O      1 C6
CONECT      N      3 C6   C8   C9
CONECT      N7     2 C3   C8
CONECT      C8     3 N    N7   S
CONECT      S      2 C8   C15
CONECT      C15    4 S    C16  C17  H15
CONECT      C16    3 C15  O18  N19
CONECT      C17    4 C15  C20  H17 H17A
CONECT      O18    1 C16
CONECT      N19    3 C16  C23  C27
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 N19  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  C7   C18
CONECT      C27    4 N19  C26  H27 H27A
CONECT      C7     4 C26  N1   H7   H7A
CONECT      C18    4 C26  C19  H18 H18A
CONECT      C19    4 C18  C35  H19 H19A
CONECT      N1     3 C7   C35  HN1
CONECT      C35    4 C19  N1   H35 H35A
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C9   C13  H14
CONECT      CL     1 C13
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN1    1 N1
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    38M             72
HETNAM     38M 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]
HETNAM   2 38M undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
FORMUL      38M    C29 H35 Cl1 N4 O2 S1

RESIDUE   38N     90
CONECT      C2     3 O3   C4   N1
CONECT      O3     1 C2
CONECT      C4     4 C2   N5   H1   H2
CONECT      N5     3 C4   C6   C10
CONECT      O8     2 C7   C9
CONECT      C6     4 N5   C7   H6   H7
CONECT      C10    4 N5   C9   H4   H5
CONECT      C7     4 O8   C6   H10  H11
CONECT      C9     4 O8   C10  H8   H9
CONECT      N1     3 C2   C11  H12
CONECT      C11    4 N1   C13  C12  H13
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      C12    4 C11  H14  H15  H16
CONECT      N15    3 C13  C16  H17
CONECT      C16    4 N15  C17  C26  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    3 C17  C25  C19
CONECT      C25    3 C18  C24  H21
CONECT      C24    3 C25  C21  H22
CONECT      C21    3 C24  O22  C20
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23  H24  H25
CONECT      C20    3 C21  C19  H26
CONECT      C19    3 C18  C20  H27
CONECT      C26    3 C16  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C31  H29
CONECT      C30    4 C29  C41  H30  H31
CONECT      C41    4 C30  C42  C46  H32
CONECT      C42    4 C41  C43  H33  H34
CONECT      C43    4 C42  C44  H35  H36
CONECT      C44    4 C43  C45  H37  H38
CONECT      C45    4 C44  C46  H39  H40
CONECT      C46    4 C41  C45  H41  H42
CONECT      C31    3 C29  O32  C37
CONECT      O32    1 C31
CONECT      C37    4 C31  C38  C39  H45
CONECT      C38    4 C37  H46  H47  H48
CONECT      C39    4 C37  O40  H49  H50
CONECT      O40    2 C39  H51
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H12    1 N1
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C25
CONECT      H27    1 C19
CONECT      H22    1 C24
CONECT      H26    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C43
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 C46
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      H49    1 C39
CONECT      H50    1 C39
CONECT      H51    1 O40
END   
HET    38N             90
HETNAM     38N N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohex
HETNAM   2 38N yl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyro
HETNAM   3 38N sinamide
FORMUL      38N    C31 H48 N4 O7

RESIDUE   38O     50
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 C4   N2   H4   H5
CONECT      C4     4 C3   N5   H6   H7
CONECT      C6     4 C7   N5   H8   H9
CONECT      C7     4 C6   N2   H10  H11
CONECT      C8     3 C16  N5   C9
CONECT      C12    3 N13  C17  N11
CONECT      N13    3 C12  C14  H12
CONECT      C15    3 C16  C14  H13
CONECT      C16    3 C8   C15  H14
CONECT      C17    3 C12  C18  C28
CONECT      C18    3 C17  N19  C20
CONECT      C21    3 C23  C20  F22
CONECT      C23    3 C21  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      O29    1 C28
CONECT      N2     3 C1   C3   C7
CONECT      N5     3 C4   C6   C8
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C12  C10
CONECT      C14    3 N13  C15  C10
CONECT      N19    3 C18  H20  H21
CONECT      C20    3 C18  C21  C26
CONECT      F22    1 C21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C20  C25  N27
CONECT      N27    3 C26  C28  H23
CONECT      C28    3 C17  O29  N27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 N13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H18    1 C9
CONECT      H20    1 N19
CONECT      H21    1 N19
CONECT      H22    1 C25
CONECT      H23    1 N27
END   
HET    38O             50
HETSYN     38O Dovitinib
HETNAM     38O 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzi
HETNAM   2 38O midazol-2-yl]quinolin-2(1H)-one
FORMUL      38O    C21 H21 F1 N6 O1

RESIDUE   38P     56
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N1   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   H16 H16A H16B
CONECT      N17    3 C5   C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  C30
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C29  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C27  C28  H29 H29A
CONECT      C30    4 C19  H30 H30A H30B
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    38P             56
HETNAM     38P 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-me
HETNAM   2 38P thyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamid
HETNAM   3 38P e
FORMUL      38P    C22 H26 N6 O2

RESIDUE   38Q     52
CONECT      O19    1 C18
CONECT      C18    3 O19  O20  C14
CONECT      O20    2 C18  H1
CONECT      C14    3 C18  C15  C13
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C12  H4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C17  C13  N11
CONECT      N11    3 C12  C10  H6
CONECT      C10    3 N11  C9   C5
CONECT      C9     3 C10  C21  C8
CONECT      C21    3 C9   N22  O33
CONECT      N22    3 C21  H7   H8
CONECT      O33    1 C21
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   N7   C1
CONECT      N7     2 C6   C8
CONECT      C8     3 C9   N7   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   C23
CONECT      C1     3 C6   C2   H12
CONECT      C23    3 C2   C24  C28
CONECT      C24    3 C23  N25  H13
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  O31  N27
CONECT      O31    2 C26  C32
CONECT      C32    4 O31  H14  H15  H16
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  H17  H18  H19
CONECT      H1     1 O20
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C13
CONECT      H6     1 N11
CONECT      H7     1 N22
CONECT      H8     1 N22
CONECT      H9     1 C8
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C24
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C30
END   
HET    38Q             52
HETNAM     38Q 3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin
HETNAM   2 38Q -4-yl]amino}benzoic acid
FORMUL      38Q    C23 H19 N5 O5

RESIDUE   38R     48
CONECT      C4     3 C5   N3   N1G
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1U    4 C1T  C01 H1U1 H1U2
CONECT      C1T    4 C1U  C1R  C03  H1T
CONECT      C1R    3 C1T  C1S  N1Q
CONECT      C1S    3 C1R  C1H  H1S
CONECT      N1Q    2 C1R  N1P
CONECT      N1P    3 N1Q  C1H  H1P
CONECT      C1H    3 C1S  N1P  N1G
CONECT      N1G    3 C4   C1H  H1G
CONECT      C1Y    4 C01  C03 H1Y1 H1Y2
CONECT      C2     3 N1   N3   N1I
CONECT      N1I    3 C2   C1J  H1I
CONECT      C1J    3 N1I  C1K  C1O
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1O    3 C1J  C1N  H1O
CONECT      C1N    3 C1O  C1M  H1N
CONECT      C1M    3 C1L  C1N  C1V
CONECT      C1V    4 C1M  C1Z H1V1 H1V2
CONECT      C01    4 C1U  C1Y H011 H012
CONECT      C1Z    2 C1V  N1A
CONECT      C03    4 C1T  C1Y H031 H032
CONECT      N1A    1 C1Z
CONECT      H5     1 C5
CONECT      H1G    1 N1G
CONECT      H6     1 C6
CONECT     H1U1    1 C1U
CONECT     H1U2    1 C1U
CONECT      H1T    1 C1T
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H1S    1 C1S
CONECT      H1P    1 N1P
CONECT     H1Y1    1 C1Y
CONECT     H1Y2    1 C1Y
CONECT      H1I    1 N1I
CONECT      H1O    1 C1O
CONECT      H1K    1 C1K
CONECT      H1N    1 C1N
CONECT      H1L    1 C1L
CONECT     H1V1    1 C1V
CONECT     H1V2    1 C1V
END   
HET    38R             48
HETNAM     38R [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-
HETNAM   2 38R 2-yl}amino)phenyl]acetonitrile
FORMUL      38R    C20 H21 N7

RESIDUE   38S     30
CONECT      OAC    1 CAM
CONECT      CAM    3 OAC  NAI  NAP
CONECT      NAI    3 CAM  CAL  H1
CONECT      CAL    3 NAI  OAB  CAK
CONECT      OAB    1 CAL
CONECT      CAK    3 CAL  CAA  CAE
CONECT      CAA    4 CAK  H2   H3   H4
CONECT      CAE    3 CAK  NAP  H5
CONECT      NAP    3 CAM  CAE  CAO
CONECT      CAO    4 NAP  OAJ  CAH  H6
CONECT      OAJ    2 CAO  CAN
CONECT      CAH    4 CAO  CAG  H7   H8
CONECT      CAG    4 CAH  CAN  H9   H10
CONECT      CAN    4 OAJ  CAG  CAF  H11
CONECT      CAF    4 CAN  OAD  H12  H13
CONECT      OAD    2 CAF  H14
CONECT      H1     1 NAI
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAE
CONECT      H6     1 CAO
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAN
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 OAD
END   
HET    38S             30
HETSYN     38S 3'-deoxy thymidine
HETNAM     38S 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-met
HETNAM   2 38S hylpyrimidine-2,4(1H,3H)-dione
FORMUL      38S    C10 H14 N2 O4

RESIDUE   38T     32
CONECT      OAC    1 CAM
CONECT      CAM    3 OAC  NAI  NAR
CONECT      NAI    3 CAM  CAL  H1
CONECT      CAL    3 NAI  OAB  CAK
CONECT      OAB    1 CAL
CONECT      CAK    3 CAL  CAA  CAG
CONECT      CAA    4 CAK  H2   H3   H4
CONECT      CAG    3 CAK  NAR  H5
CONECT      NAR    3 CAM  CAG  C1'
CONECT      C1'    4 NAR  O4'  C2'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      C3'    4 C4'  O3'  C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      C2'    4 C1'  C3'  O2'  H13
CONECT      O2'    2 C2'  H14
CONECT      H1     1 NAI
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAG
CONECT      H6     1 C1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C2'
CONECT      H14    1 O2'
END   
HET    38T             32
HETNAM     38T 5-methyluridine
FORMUL      38T    C10 H14 N2 O6

RESIDUE   38U     23
CONECT      C59    4 C58  H4   H5   H6
CONECT      C58    3 C59  C57  C50
CONECT      C57    3 C58  C56  C52
CONECT      C56    3 C57  C55  H7
CONECT      C55    3 C56  C54  H8
CONECT      C54    3 C55  C53  H9
CONECT      C53    3 C54  C52  H10
CONECT      C52    3 C57  C53  C51
CONECT      C51    4 C52  C50  H11  H12
CONECT      C50    3 C58  C51  C2
CONECT      C2     3 C50  O3   OXT
CONECT      O3     1 C2
CONECT      H4     1 C59
CONECT      H5     1 C59
CONECT      H6     1 C59
CONECT      H7     1 C56
CONECT      H8     1 C55
CONECT      H9     1 C54
CONECT      H10    1 C53
CONECT      H11    1 C51
CONECT      H12    1 C51
CONECT      OXT    2 C2   HXT
CONECT      HXT    1 OXT
END   
HET    38U             23
HETNAM     38U 3-methyl-1H-indene-2-carboxylic acid
FORMUL      38U    C11 H10 O2

RESIDUE   38V     84
CONECT      C21    4 C19  N22  O32  H1
CONECT      C26    3 C25  N27  N28
CONECT      N01    3 C02  H2   H3
CONECT      C02    3 N01  N03  N54
CONECT      N03    3 C02  C04  H4
CONECT      C04    3 N03  C05  N08
CONECT      C05    3 C04  N06  C52
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  H5
CONECT      N08    3 C04  C07  C09
CONECT      C09    4 N08  O10  C50  H6
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  C48  H7
CONECT      C12    4 C11  O13  H8   H9
CONECT      O13    2 C12  P14
CONECT      P14    4 O13  O15  O16  O17
CONECT      O15    2 P14  H10
CONECT      O16    1 P14
CONECT      O17    2 P14  C18
CONECT      C18    4 O17  C19  C33  H11
CONECT      C19    4 C21  C18  O20  H12
CONECT      O20    2 C19  H13
CONECT      N22    3 C21  C23  C31
CONECT      C23    3 N22  N24  H14
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  C31
CONECT      N27    3 C26  H15  H16
CONECT      N28    2 C26  C29
CONECT      C29    3 N28  N30  H17
CONECT      N30    2 C29  C31
CONECT      C31    3 N22  C25  N30
CONECT      O32    2 C21  C33
CONECT      C33    4 C18  O32  C34  H18
CONECT      C34    4 C33  O35  H19  H20
CONECT      O35    2 C34  P36
CONECT      P36    4 O35  O37  O38  C39
CONECT      O37    1 P36
CONECT      O38    2 P36  H21
CONECT      C39    4 P36  P40  H22  H23
CONECT      P40    4 C39  O41  O42  O43
CONECT      O41    1 P40
CONECT      O42    2 P40  H24
CONECT      O43    2 P40  P44
CONECT      P44    4 O43  O45  O46  O47
CONECT      O45    2 P44  H25
CONECT      O46    2 P44  H26
CONECT      O47    1 P44
CONECT      C48    4 C11  O49  C50  H27
CONECT      O49    2 C48  H28
CONECT      C50    4 C09  C48  O51  H29
CONECT      O51    2 C50  H30
CONECT      C52    3 C05  O53  N54
CONECT      O53    1 C52
CONECT      N54    2 C02  C52
CONECT      H1     1 C21
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 N03
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
xxCONECT      H10    1 O15
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 O20
CONECT      H14    1 C23
CONECT      H15    1 N27
CONECT      H16    1 N27
CONECT      H17    1 C29
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
xxCONECT      H21    1 O38
CONECT      H22    1 C39
CONECT      H23    1 C39
xxCONECT      H24    1 O42
xxCONECT      H25    1 O45
xxCONECT      H26    1 O46
CONECT      H27    1 C48
CONECT      H28    1 O49
CONECT      H29    1 C50
CONECT      H30    1 O51
END   
HET    38V             84
HETNAM     38V [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-
HETNAM   2 38V 5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxid
HETNAM   3 38V anyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxid
HETNAM   4 38V anyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosph
HETNAM   5 38V oryl]methyl]phosphinic acid
FORMUL      38V    C21 H30 N10 O19 P4

RESIDUE   38W     50
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  N05
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  H7   H8   H9
CONECT      N05    3 C02  C06  H10
CONECT      C06    3 N05  N07  O10
CONECT      N07    2 C06  N08
CONECT      N08    2 N07  C09
CONECT      C09    3 N08  O10  C11
CONECT      O10    2 C06  C09
CONECT      C11    3 C09  C12  C28
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  N15  C27
CONECT      N15    3 C14  C16  H13
CONECT      C16    3 N15  C17  H14
CONECT      C17    3 C16  C18  C27
CONECT      C18    3 C17  N19  N23
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  N23  C24
CONECT      N23    2 C18  C22
CONECT      C24    4 C22  C25  C26  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C24  C25  H20  H21
CONECT      C27    3 C14  C17  C28
CONECT      C28    3 C11  C27  H22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 N05
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 N15
CONECT      H14    1 C16
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C28
END   
HET    38W             50
HETNAM     38W N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indo
HETNAM   2 38W l-5-yl]-1,3,4-oxadiazol-2-amine
FORMUL      38W    C21 H22 N6 O1

RESIDUE   38X     92
CONECT      C59    4 C58  H4   H5   H6
CONECT      C58    3 C59  C57  C50
CONECT      C57    3 C58  C56  C52
CONECT      C56    3 C57  C55  H7
CONECT      C55    3 C56  C54  H8
CONECT      C54    3 C55  C53  H9
CONECT      C53    3 C54  C52  H10
CONECT      C52    3 C57  C53  C51
CONECT      C51    4 C52  C50  H11  H12
CONECT      C50    3 C58  C51  C2
CONECT      C2     3 C50  O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C11  H1
CONECT      C11    4 N1   C12  C13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H17
CONECT      C16    4 N15  C26  C17  H18
CONECT      C26    3 C16  O27  N28
CONECT      O27    1 C26
CONECT      C17    4 C16  C66  H2   H3
CONECT      C66    3 C17  C65  C67
CONECT      C65    3 C66  N69  H24
CONECT      C67    3 C66  C68  C63
CONECT      N69    3 C65  C68  H39
CONECT      C68    3 C67  N69  C60
CONECT      C63    3 C67  C62  H19
CONECT      C60    3 C68  C61  H23
CONECT      C62    3 C63  C61  H21
CONECT      C61    3 C60  C62  H22
CONECT      N28    3 C26  C29  H25
CONECT      C29    4 N28  C30  C31  H26
CONECT      C30    4 C29  C41  H27  H28
CONECT      C41    4 C30  C42  C46  H29
CONECT      C42    4 C41  C43  H30  H31
CONECT      C43    4 C42  C44  H32  H33
CONECT      C44    4 C43  C45  H34  H35
CONECT      C45    4 C44  C46  H36  H38
CONECT      C46    4 C41  C45  H37  H20
CONECT      C31    3 C29  O32  C37
CONECT      O32    1 C31
CONECT      C37    4 C31  C38  C39  H40
CONECT      C38    4 C37  H41  H42  H43
CONECT      C39    4 C37  O40  H44  H45
CONECT      O40    2 C39  H46
CONECT      H4     1 C59
CONECT      H5     1 C59
CONECT      H6     1 C59
CONECT      H7     1 C56
CONECT      H8     1 C55
CONECT      H9     1 C54
CONECT      H10    1 C53
CONECT      H11    1 C51
CONECT      H12    1 C51
CONECT      H1     1 N1
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N15
CONECT      H18    1 C16
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H24    1 C65
CONECT      H39    1 N69
CONECT      H19    1 C63
CONECT      H23    1 C60
CONECT      H21    1 C62
CONECT      H22    1 C61
CONECT      H25    1 N28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H38    1 C45
CONECT      H37    1 C46
CONECT      H20    1 C46
CONECT      H40    1 C37
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 C39
CONECT      H45    1 C39
CONECT      H46    1 O40
END   
HET    38X             92
HETNAM     38X N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R
HETNAM   2 38X )-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-t
HETNAM   3 38X ryptophanamide
FORMUL      38X    C37 H46 N4 O5

RESIDUE   38Y     63
CONECT      B      3 O1   O2'  O3'
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      BR     1 C13
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C33  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  C16  H12
CONECT      C13    3 BR   C11  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O35
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C33    4 C10  N34  H33 H33A
CONECT      N34    3 C33 HN34 HN3A
CONECT      O35    2 C16  C36
CONECT      C36    4 O35  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    38Y             63
HETNAM     38Y 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1
HETNAM   2 38Y (3H)-OL-MODIFIED ADENOSINE
FORMUL      38Y    C20 H25 B1 Br1 N6 O9 P1

RESIDUE   38Z     77
CONECT      O1     1 C20
CONECT      C20    3 O1   N5   C19
CONECT      N5     3 C20  C21  H1
CONECT      C21    3 N5   C26  C22
CONECT      C26    3 C21  C25  H2
CONECT      C25    3 C26  C27  C24
CONECT      C27    3 C25  C28  N7
CONECT      C28    3 C27  C32  C29
CONECT      C32    3 C28  C31  H3
CONECT      C31    3 C32  N6   H4
CONECT      N6     2 C31  C30
CONECT      C30    3 N6   C29  H5
CONECT      C29    3 C28  C30  H6
CONECT      N7     3 C27  N8   H7
CONECT      N8     2 N7   C24
CONECT      C24    3 C25  N8   C23
CONECT      C23    3 C24  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C19    4 C20  C    C18  H10
CONECT      C      4 C19  C1   H11  H12
CONECT      C18    4 C19  N    H13  H14
CONECT      N      3 C18  C1   C2
CONECT      C1     4 C    N    H16  H17
CONECT      C2     4 N    C3   H18  H19
CONECT      C3     3 C2   O    N1
CONECT      O      1 C3
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C6   H20  H21
CONECT      C6     4 C7   N2   H22  H23
CONECT      N2     3 C6   C5   C8
CONECT      C5     4 N2   C4   H24  H25
CONECT      C4     4 N1   C5   H26  H27
CONECT      C8     3 N2   C13  C9
CONECT      C13    3 C8   C12  H28
CONECT      C12    3 C13  C11  H29
CONECT      C11    3 C12  C10  C14
CONECT      C10    3 C11  C9   H30
CONECT      C9     3 C8   C10  H31
CONECT      C14    3 C11  N4   N3
CONECT      N4     2 C14  C17
CONECT      C17    3 N4   C16  H32
CONECT      C16    3 C17  C15  H33
CONECT      C15    3 C16  N3   H34
CONECT      N3     2 C14  C15
CONECT      H1     1 N5
CONECT      H2     1 C26
CONECT      H3     1 C32
CONECT      H4     1 C31
CONECT      H5     1 C30
CONECT      H6     1 C29
CONECT      H7     1 N7
CONECT      H8     1 C23
CONECT      H9     1 C22
CONECT      H10    1 C19
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C13
CONECT      H29    1 C12
CONECT      H30    1 C10
CONECT      H31    1 C9
CONECT      H32    1 C17
CONECT      H33    1 C16
CONECT      H34    1 C15
END   
HET    38Z             77
HETNAM     38Z (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-
HETNAM   2 38Z 1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrroli
HETNAM   3 38Z dine-3-carboxamide
FORMUL      38Z    C33 H33 N9 O2

RESIDUE   390     54
CONECT      O1     1 C14
CONECT      C14    3 O1   N3   C13
CONECT      N3     3 C14  C15  H1
CONECT      C15    4 N3   C17  C16  H2
CONECT      C17    3 C15  C22  C18
CONECT      C22    3 C17  C21  H3
CONECT      C21    3 C22  CL1  C20
CONECT      CL1    1 C21
CONECT      C20    3 C21  C19  H4
CONECT      C19    3 C20  C18  H5
CONECT      C18    3 C17  C19  H6
CONECT      C16    4 C15  O    H7   H8
CONECT      O      2 C16  H9
CONECT      C13    3 C14  C12  N4
CONECT      C12    3 C13  C11  H10
CONECT      N4     3 C13  C23  H11
CONECT      C23    3 N4   C11  H12
CONECT      C11    3 C12  C23  C10
CONECT      C10    3 C11  C1   N2
CONECT      C1     3 C10  C    C2
CONECT      C      4 C1   H13  H14  H15
CONECT      N2     2 C10  C3
CONECT      C3     3 N2   N    N1
CONECT      N      2 C3   C2
CONECT      C2     3 C1   N    H16
CONECT      N1     3 C3   C4   H17
CONECT      C4     3 N1   C9   C5
CONECT      C9     3 C4   CL   C8
CONECT      CL     1 C9
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C8   F    C6
CONECT      F      1 C7
CONECT      C6     3 C7   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      H1     1 N3
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C20
CONECT      H5     1 C19
CONECT      H6     1 C18
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 O
CONECT      H10    1 C12
CONECT      H11    1 N4
CONECT      H12    1 C23
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C2
CONECT      H17    1 N1
CONECT      H18    1 C8
CONECT      H19    1 C6
CONECT      H20    1 C5
END   
HET    390             54
HETNAM     390 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin
HETNAM   2 390 -4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-py
HETNAM   3 390 rrole-2-carboxamide
FORMUL      390    C24 H20 Cl2 F1 N5 O2

RESIDUE   391     45
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  O28
CONECT      O28    2 C31  C23
CONECT      C23    3 O28  N22  C24
CONECT      N22    2 C23  C21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C27  N26
CONECT      C27    4 C25 H271 H272 H273
CONECT      N26    2 C25  C21
CONECT      C21    3 N22  N26  O17
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    391             45
HETNAM     391 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN
HETNAM   2 391 OXY]-6-METHYLPYRIMIDINE
FORMUL      391    C21 H16 N4 O4

RESIDUE   392     43
CONECT      CAJ    3 CAT  CAW  H1
CONECT      CAT    3 CAJ  CLC  CAI
CONECT      CLC    1 CAT
CONECT      CAI    3 CAT  CAU  H2
CONECT      CAU    3 CAI  CLD  CAK
CONECT      CLD    1 CAU
CONECT      CAK    3 CAU  CAW  H3
CONECT      CAW    3 CAJ  CAK  CAO
CONECT      CAO    4 CAW  NAP  H4   H5
CONECT      NAP    3 CAO  CAM  H6
CONECT      CAM    4 NAP  CAL  H8   H9
CONECT      CAL    4 CAM  CAN  H10  H11
CONECT      CAN    4 CAL  NAQ  H12  H13
CONECT      NAQ    3 CAN  CAS  H14
CONECT      CAS    3 NAQ  OAA  NAR
CONECT      OAA    1 CAS
CONECT      NAR    3 CAS  CAX  H15
CONECT      CAX    3 NAR  CAH  CAV
CONECT      CAH    3 CAX  CAF  H16
CONECT      CAF    3 CAH  CAE  H17
CONECT      CAE    3 CAF  CAG  H18
CONECT      CAG    3 CAE  CAV  H19
CONECT      CAV    3 CAX  CAG  OAB
CONECT      OAB    2 CAV  H20
CONECT      H1     1 CAJ
CONECT      H2     1 CAI
CONECT      H3     1 CAK
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAP
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 NAR
CONECT      H16    1 CAH
CONECT      H17    1 CAF
CONECT      H18    1 CAE
CONECT      H19    1 CAG
CONECT      H20    1 OAB
END   
HET    392             43
HETNAM     392 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphe
HETNAM   2 392 nyl)urea
FORMUL      392    C17 H19 Cl2 N3 O2

RESIDUE   393     38
CONECT      C1     3 N2   C5   C25
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C5   C7   C23
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O22
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CL1  C15
CONECT      CL1    1 C13
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  O20  O21
CONECT      O20    2 C19 HO20
CONECT      O21    1 C19
CONECT      O22    1 C9
CONECT      C23    3 C6   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C1   C24  H25
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    393             38
HETSYN     393 IDD393
HETNAM     393 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACE
HETNAM   2 393 TIC ACID
FORMUL      393    C16 H13 Cl1 N2 O6

RESIDUE   394     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    394             55
HETSYN     394 BMS270394
HETNAM     394 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,
HETNAM   2 394 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      394    C23 H26 F1 N1 O4

RESIDUE   395     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    395             55
HETSYN     395 BMS270395
HETNAM     395 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,
HETNAM   2 395 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      395    C23 H26 F1 N1 O4

RESIDUE   396     62
CONECT      C26    4 C27  N4   H26 H26A
CONECT      C27    4 C26  C29  H27 H27A
CONECT      C29    4 C27  C25  H29 H29A
CONECT      C25    4 C29  N4   H25 H25A
CONECT      N4     3 C26  C25  C24
CONECT      C24    4 N4   C23  H24 H24A
CONECT      C23    4 C24  N3   H23 H23A
CONECT      N3     3 C23  C22  HN3
CONECT      C22    3 N3   O4   C20
CONECT      O4     1 C22
CONECT      C20    3 C22  C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C19    3 C20  O3   C17
CONECT      O3     2 C19  HO3
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C17  C16  C13
CONECT      C16    3 C18  C15  N2
CONECT      N2     3 C16  C21  C14
CONECT      C21    4 N2   H21 H21A H21B
CONECT      C14    3 N2   C1   C13
CONECT      C1     3 C14  C2   H1
CONECT      C13    3 C15  C14  C4
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   CL5
CONECT      CL5    1 C8
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HN3    1 N3
CONECT      H18    1 C18
CONECT      HO3    1 O3
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    396             62
HETNAM     396 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-py
HETNAM   2 396 rrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamid
HETNAM   3 396 e
FORMUL      396    C28 H25 Cl1 N4 O4

RESIDUE   397     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O23
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C12  C13
CONECT      C12    3 C4   C11  H12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O23    2 C6   H23
CONECT      O24    2 C16  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    397             27
HETNAM     397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
FORMUL      397    C14 H10 O3

RESIDUE   398     94
CONECT      O53    1 C42
CONECT      C42    3 O53  N43  C1
CONECT      N43    3 C42  C48  C44
CONECT      C48    4 N43  C47 H481 H482
CONECT      C47    3 C48  C49  C46
CONECT      C49    3 C47  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C46  H52
CONECT      C46    3 C47  C52  C45
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 N43  C45 H441 H442
CONECT      C1     3 C42  C6   C2
CONECT      C6     3 C1   N7   C5
CONECT      N7     3 C6   N11  C8
CONECT      N11    2 N7   C10
CONECT      C10    3 N11  C12  C9
CONECT      C12    3 C10  O22  N13
CONECT      O22    1 C12
CONECT      N13    3 C12  C18  C14
CONECT      C18    4 N13  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C9     3 C10 CL23  C8
CONECT     CL23    1 C9
CONECT      C8     3 N7   C9   C24
CONECT      C24    4 C8  H241 H242 H243
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C25
CONECT      C2     3 C1   C3   H2
CONECT      C25    3 C3   O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  S28  H27
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    3 S28  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C37  C34
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  I41  C39
CONECT      I41    1 C38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C34  H40
CONECT      C34    3 C35  C40  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H4     1 C4
CONECT      H27    1 N27
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H33    1 C33
END   
HET    398             94
HETNAM     398 N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinoli
HETNAM   2 398 n-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylca
HETNAM   3 398 rbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
FORMUL      398    C40 H41 Cl1 I1 N5 O5 S1

RESIDUE   39A     22
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C8   C9M
CONECT      C8     3 N7   N9   H8
CONECT      C9M    4 N9  H9M1 H9M2 H9M3
CONECT      N3     3 C4   C3M  C2
CONECT      C3M    4 N3  H3M1 H3M2 H3M3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H2     1 C2
END   
HET    39A             22
HETSYN     39A 3,9-DIMETHYLADENINE
HETNAM     39A 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM
FORMUL      39A    C7 H10 N5 1+

RESIDUE   39B     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1 H2'2
CONECT      N4'    3 C4  H4'1 H4'2
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C5'    4 C5   C1C H5'1 H5'2
CONECT      B4     4 C1C  B5   B10  HB4
CONECT      B9     4 B10  B12  HB9 HB9A
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB9    2 B8   B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      HB8    1 B8
CONECT     HB9A    1 B9
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    39B             41
HETNAM     39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)
HETNAM   2 39B -6-METHYLPYRIMIDINE
FORMUL      39B    C8 H20 B9 N4

RESIDUE   39C     32
CONECT      N22    3 C8   H28  H2
CONECT      C8     4 N22  C9   C7   H29
CONECT      C9     3 C8   O20  C10
CONECT      O20    1 C9
CONECT      C10    4 C9   C11  C12  H32
CONECT      C11    4 C10  H35  H36  H37
CONECT      C12    4 C10  O13  H38  H39
CONECT      O13    2 C12  H40
CONECT      C7     4 C8   C6   H45  H46
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H47
CONECT      C4     3 C5   C3   H48
CONECT      C3     3 C4   C2   H49
CONECT      C2     3 C3   C1   H50
CONECT      C1     3 C6   C2   H51
CONECT      H28    1 N22
CONECT      H29    1 C8
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C12
CONECT      H39    1 C12
CONECT      H40    1 O13
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C5
CONECT      H48    1 C4
CONECT      H49    1 C3
CONECT      H50    1 C2
CONECT      H51    1 C1
CONECT      H2     1 N22
CONECT      H32    1 C10
END   
HET    39C             32
HETNAM     39C (2S,4R)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one
FORMUL      39C    C12 H17 N1 O2

RESIDUE   39D     64
CONECT      C18    4 C17  C19  H46  H47
CONECT      C17    4 C18  C15  C22  H45
CONECT      C15    3 C17  N13  O16
CONECT      C19    4 C18  C20  H49  H48
CONECT      C20    4 C19  C21  C23  H50
CONECT      C21    4 C20  C22  H51  H52
CONECT      C22    4 C17  C21  H53  H54
CONECT      C23    4 C20  N24  H55  H56
CONECT      C11    3 C12  N7   N10
CONECT      C12    4 C11  N13  C14  H41
CONECT      C27    3 C26  C28  H60
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H34
CONECT      C3     3 C2   C4   H35
CONECT      C4     3 C3   C5   H36
CONECT      C5     3 C4   C6   H37
CONECT      C6     3 C1   C5   H38
CONECT      N7     2 C11  C8
CONECT      C8     3 N7   C9   C25
CONECT      C9     3 C8   N10  H39
CONECT      N10    3 C11  C9   H40
CONECT      N13    3 C15  C12  H42
CONECT      C14    4 C12  C1   H43  H44
CONECT      O16    1 C15
CONECT      N24    3 C23  H57  H58
CONECT      C25    3 C8   C26  C30
CONECT      C26    3 C27  C25  H59
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H61
CONECT      C30    3 C25  C29  H62
CONECT      C31    3 C28  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  H64  H63
CONECT      H46    1 C18
CONECT      H47    1 C18
CONECT      H45    1 C17
CONECT      H49    1 C19
CONECT      H48    1 C19
CONECT      H50    1 C20
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H56    1 C23
CONECT      H41    1 C12
CONECT      H60    1 C27
CONECT      H34    1 C2
CONECT      H35    1 C3
CONECT      H36    1 C4
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C9
CONECT      H40    1 N10
CONECT      H42    1 N13
CONECT      H43    1 C14
CONECT      H44    1 C14
CONECT      H57    1 N24
CONECT      H58    1 N24
CONECT      H59    1 C26
CONECT      H61    1 C29
CONECT      H62    1 C30
CONECT      H64    1 N33
CONECT      H63    1 N33
END   
HET    39D             64
HETNAM     39D 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbony
HETNAM   2 39D l}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
FORMUL      39D    C26 H31 N5 O2

RESIDUE   39E     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1  HA2
CONECT      N4'    3 C4   HA1  HB2
CONECT      C6'    4 C6   HC1  HD2  HE3
CONECT      C5'    4 C5   C1C  HB1  HC2
CONECT      B4     4 C1C  B5   B10  HB4
CONECT      B9     4 B10  B12  HB9 HB9A
CONECT     H2'1    1 N2'
CONECT      HA2    1 N2'
CONECT      HA1    1 N4'
CONECT      HB2    1 N4'
CONECT      HB1    1 C5'
CONECT      HC2    1 C5'
CONECT      HC1    1 C6'
CONECT      HD2    1 C6'
CONECT      HE3    1 C6'
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB9    2 B8   B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      HB8    1 B8
CONECT     HB9A    1 B9
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    39E             41
HETNAM     39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)
HETNAM   2 39E -6-METHYLPYRIMIDINE
FORMUL      39E    C8 H20 B9 N4

RESIDUE   39F     65
CONECT      C13    3 C15  C10  N30
CONECT      C18    4 C20  C22  H1   H2
CONECT      C17    3 C22  N33  O34
CONECT      C16    3 C26  N28  N30
CONECT      C15    3 C13  N28  CL1
CONECT      C19    4 C21  C22  H3   H4
CONECT      C20    4 C18  C23  H5   H6
CONECT      C21    4 C19  C23  H7   H8
CONECT      C22    4 C18  C17  C19  H9
CONECT      C23    4 C20  C21  C25  H10
CONECT      C24    4 C11  C26  H11  H12
CONECT      C11    3 C24  C6   C7
CONECT      C12    3 C8   C9   N29
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C6   H14
CONECT      C3     3 C1   C7   H15
CONECT      C4     3 C5   C9   H16
CONECT      C5     3 C4   C10  H17
CONECT      C6     3 C11  C2   H18
CONECT      C7     3 C11  C3   H19
CONECT      C8     3 C12  C10  H20
CONECT      C9     3 C12  C4   C14
CONECT      C10    3 C13  C5   C8
CONECT      C14    3 C9   N27  N31
CONECT      C25    4 C23  N32  H21  H22
CONECT      C26    4 C16  C24  N33  H23
CONECT      N27    3 C14  N29  H24
CONECT      N28    3 C16  C15  H25
CONECT      N29    2 C12  N27
CONECT      N30    2 C13  C16
CONECT      N31    3 C14  H27  H28
CONECT      N32    3 C25  H29  H30
CONECT      N33    3 C17  C26  H32
CONECT      O34    1 C17
CONECT      CL1    1 C15
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 N27
CONECT      H25    1 N28
CONECT      H27    1 N31
CONECT      H28    1 N31
CONECT      H29    1 N32
CONECT      H30    1 N32
CONECT      H32    1 N33
END   
HET    39F             65
HETNAM     39F trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1
HETNAM   2 39F H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohex
HETNAM   3 39F ane-1-carboxamide
FORMUL      39F    C26 H30 Cl1 N7 O1

RESIDUE   39G     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C9     3 C10  C14  N8
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C9   C13  H12
CONECT      C15    3 C5   O16  N17
CONECT      C19    3 C20  C18  H13
CONECT      C20    3 C19  C21  S25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C24    4 C23  H16  H17  H18
CONECT      C30    4 N28  H19  H20  H21
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C15  C4   C6
CONECT      C6     3 C5   N7   H22
CONECT      N7     2 C6   N8
CONECT      N8     3 C9   C4   N7
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H23
CONECT      C18    3 C19  N17  C23
CONECT      C23    3 C22  C24  C18
CONECT      S25    4 C20  O26  O27  N28
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      N28    3 C30  S25  C29
CONECT      C29    4 N28  H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C6
CONECT      H23    1 N17
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    39G             56
HETNAM     39G N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-pro
HETNAM   2 39G pyl-1H-pyrazole-4-carboxamide
FORMUL      39G    C22 H26 N4 O3 S1

RESIDUE   39H     50
CONECT      O16    1 C9
CONECT      C9     3 O16  N10  C8
CONECT      N10    3 C9   C17  N11
CONECT      C17    4 N10  H1   H2   H3
CONECT      N11    2 N10  C6
CONECT      C8     3 C9   C15  C7
CONECT      C15    3 C8   C14  H4
CONECT      C14    3 C15  C13  H5
CONECT      C13    3 C14  C12  H6
CONECT      C12    3 C13  C7   H7
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 N11  C7   C5
CONECT      C5     4 C6   C1   H8   H9
CONECT      C1     3 C5   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C23  H10
CONECT      C23    3 N1   C18  C22
CONECT      C18    3 C23  C19  H11
CONECT      C22    3 C23  C21  H12
CONECT      C21    3 C22  C26  C20
CONECT      C26    3 C21  C30  C25
CONECT      C30    4 C26  C29  H13  H14
CONECT      C29    4 C30  C28  H15  H16
CONECT      C28    4 C29  C27  H17  H18
CONECT      C27    4 C28  C25  H19  H20
CONECT      C25    3 C26  C27  O24
CONECT      O24    2 C25  C20
CONECT      C20    3 C21  O24  C19
CONECT      C19    3 C18  C20  H21
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N1
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C19
END   
HET    39H             50
HETSYN     39H D67
HETNAM     39H 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,
HETNAM   2 39H 9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide
FORMUL      39H    C23 H21 N3 O3

RESIDUE   39I     44
CONECT      C18    3 C16  C17  H1
CONECT      C16    3 C18  C14  H2
CONECT      C14    3 C16  C15  H3
CONECT      C15    3 C14  C13  H4
CONECT      C17    3 C18  C13  H5
CONECT      C13    3 C15  C17  C12
CONECT      C12    4 C13  N    H6   H7
CONECT      N      3 C12  C    H8
CONECT      C      3 N    N2   N1
CONECT      N2     2 C    C5
CONECT      C5     3 N2   C2   N3
CONECT      C2     3 C5   S    C1
CONECT      S      2 C2   C3
CONECT      C3     3 S    C4   H9
CONECT      C4     3 C3   C1   H10
CONECT      C1     3 C2   C4   N1
CONECT      N1     2 C    C1
CONECT      N3     3 C5   C11  H11
CONECT      C11    3 N3   C10  N4
CONECT      C10    3 C11  C9   H12
CONECT      N4     3 C11  N5   H13
CONECT      N5     2 N4   C9
CONECT      C9     3 C10  N5   C7
CONECT      C7     4 C9   C8   C6   H14
CONECT      C8     4 C7   C6   H15  H16
CONECT      C6     4 C7   C8   H17  H18
CONECT      H1     1 C18
CONECT      H2     1 C16
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 N
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 N3
CONECT      H12    1 C10
CONECT      H13    1 N4
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C6
CONECT      H18    1 C6
END   
HET    39I             44
HETNAM     39I ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylm
HETNAM   2 39I ethyl)thieno[3,2-d]pyrimidine-2,4-diamine
FORMUL      39I    C19 H18 N6 S1

RESIDUE   39J     14
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3   CL2  H2
CONECT      O2     1 C1
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      CL2    1 C2
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    39J             14
HETNAM     39J (2S)-2-chlorobutanoic acid
FORMUL      39J    C4 H7 Cl1 O2

RESIDUE   39K     58
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     4 C2   N5   H8   H9
CONECT      N5     3 C4   C6   S22
CONECT      C6     4 N5   C7   H10  H11
CONECT      C7     3 C6   C8   S11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   S11  C12
CONECT      S11    2 C7   C10
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  S18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      S18    4 C15  O19  O20  C21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      C21    4 S18  H18  H19  H20
CONECT      S22    4 N5   O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26  H21  H22
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C26  C30  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
END   
HET    39K             58
HETNAM     39K N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thio
HETNAM   2 39K phen-2-yl}methyl)-1-phenylmethanesulfonamide
FORMUL      39K    C23 H27 N1 O4 S3

RESIDUE   39L     31
CONECT      O4     2 P2   H1
CONECT      P2     4 O4   O6   O5   C9
CONECT      O6     1 P2
CONECT      O5     2 P2   H2
CONECT      C9     4 P2   F    P1   C8
CONECT      F      1 C9
CONECT      P1     4 C9   O3   O1   O2
CONECT      O3     2 P1   H3
CONECT      O1     2 P1   H4
CONECT      O2     1 P1
CONECT      C8     4 C9   C2   H5   H6
CONECT      C2     3 C8   C1   N2
CONECT      C1     3 C2   N1   H7
CONECT      N1     2 C1   C7
CONECT      C7     3 N1   N2   C6
CONECT      N2     3 C2   C7   C3
CONECT      C3     3 N2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C7   C5   H11
xxCONECT      H1     1 O4
xxCONECT      H2     1 O5
xxCONECT      H3     1 O3
xxCONECT      H4     1 O1
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
END   
HET    39L             31
HETNAM     39L [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl
HETNAM   2 39L ]bis(phosphonic acid)
FORMUL      39L    C9 H11 F1 N2 O6 P2

RESIDUE   39N     66
CONECT      C2A    4 C3A  C1A  O2A  H1
CONECT      C3A    4 C2A  C4A  O3A  H2
CONECT      C4A    4 C3A  C5A  O4A  H3
CONECT      C5A    4 C4A  C6A  O5A  H4
CONECT      C6A    4 C5A  O6A  H5   H6
CONECT      C1A    4 C2A  O1A  O5A  H7
CONECT      O1A    2 C1A  C3B
CONECT      O2A    2 C2A  H8
CONECT      O3A    2 C3A  H9
CONECT      O4A    2 C4A  H10
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A  H11
CONECT      C2B    4 C3B  C1B  O2B  H12
CONECT      C3B    4 O1A  C2B  C4B  H13
CONECT      C4B    4 C3B  C5B  O4B  H14
CONECT      C5B    4 C4B  C6B  O5B  H15
CONECT      C6B    4 C5B  O6B  H16  H17
CONECT      C1B    4 C2B  O1B  O5B  H18
CONECT      O1B    2 C1B  C3C
CONECT      O2B    2 C2B  H19
CONECT      O4B    2 C4B  H20
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B  H21
CONECT      C2C    4 C3C  C1C  O2C  H22
CONECT      C3C    4 O1B  C2C  C4C  H23
CONECT      C4C    4 C3C  C5C  O4C  H24
CONECT      C5C    4 C4C  C6C  O5C  H25
CONECT      C6C    4 C5C  O6C  H26  H27
CONECT      C1C    4 C2C  O1C  O5C  H28
CONECT      O1C    2 C1C  H29
CONECT      O2C    2 C2C  H30
CONECT      O4C    2 C4C  H31
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C  H32
CONECT      H1     1 C2A
CONECT      H2     1 C3A
CONECT      H3     1 C4A
CONECT      H4     1 C5A
CONECT      H5     1 C6A
CONECT      H6     1 C6A
CONECT      H7     1 C1A
CONECT      H8     1 O2A
CONECT      H9     1 O3A
CONECT      H10    1 O4A
CONECT      H11    1 O6A
CONECT      H12    1 C2B
CONECT      H13    1 C3B
CONECT      H14    1 C4B
CONECT      H15    1 C5B
CONECT      H16    1 C6B
CONECT      H17    1 C6B
CONECT      H18    1 C1B
CONECT      H19    1 O2B
CONECT      H20    1 O4B
CONECT      H21    1 O6B
CONECT      H22    1 C2C
CONECT      H23    1 C3C
CONECT      H24    1 C4C
CONECT      H25    1 C5C
CONECT      H26    1 C6C
CONECT      H27    1 C6C
CONECT      H28    1 C1C
CONECT      H29    1 O1C
CONECT      H30    1 O2C
CONECT      H31    1 O4C
CONECT      H32    1 O6C
END   
HET    39N             66
HETNAM     39N beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->
HETNAM   2 39N 3)-beta-D-glucopyranose
FORMUL      39N    C18 H32 O16

RESIDUE   39O     27
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    3 CAA  CAF  CAI
CONECT      CAF    3 CAH  CAK  H4
CONECT      CAK    3 CAF  NAM  CAL
CONECT      NAM    3 CAK  CAB  CAJ
CONECT      CAB    4 NAM  H5   H6   H7
CONECT      CAJ    3 NAM  OAE  NAN
CONECT      OAE    1 CAJ
CONECT      NAN    3 CAJ  CAC  CAL
CONECT      CAC    4 NAN  H8   H9   H10
CONECT      CAL    3 CAK  NAN  CAG
CONECT      CAG    3 CAL  CAI  H11
CONECT      CAI    3 CAH  CAG  NAD
CONECT      NAD    3 CAI  H12  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAG
CONECT      H12    1 NAD
CONECT      H13    1 NAD
END   
HET    39O             27
HETNAM     39O 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-o
HETNAM   2 39O ne
FORMUL      39O    C10 H13 N3 O1

RESIDUE   39P     55
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N1   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   H16 H16A H16B
CONECT      N17    3 C5   C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  C32
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    3 N26  N28  C31
CONECT      N28    2 C27  O29
CONECT      O29    2 N28  C30
CONECT      C30    3 O29  C31  H30
CONECT      C31    3 C27  C30  H31
CONECT      C32    4 C19  H32 H32A H32B
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    39P             55
HETNAM     39P 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-
HETNAM   2 39P methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxam
HETNAM   3 39P ide
FORMUL      39P    C22 H23 N7 O3

RESIDUE   39Q     84
CONECT      C2     3 O3   C4   N1
CONECT      O3     1 C2
CONECT      C4     4 C2   N5   H2   H3
CONECT      N5     3 C4   C10  C6
CONECT      O8     2 C9   C7
CONECT      C10    4 N5   C9   H8   H9
CONECT      C6     4 N5   C7   H4   H5
CONECT      C9     4 O8   C10  H14  H15
CONECT      C7     4 O8   C6   H6   H7
CONECT      N1     3 C2   C11  H1
CONECT      C11    4 N1   C12  C13  H17
CONECT      C12    4 C11  H18  H19  H20
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H21
CONECT      C16    4 N15  C17  C26  H22
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C20  H27
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  O22  C24
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H24  H25  H26
CONECT      C24    3 C21  C25  H13
CONECT      C25    3 C18  C24  H23
CONECT      C26    3 C16  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C31  C30  H29
CONECT      C31    3 C29  O32  C37
CONECT      O32    1 C31
CONECT      C37    4 C31  C38  C39  H39
CONECT      C38    4 C37  H40  H41  H42
CONECT      C39    4 C37  O40  H43  H44
CONECT      O40    2 C39  H45
CONECT      C30    4 C29  C41  H30  H31
CONECT      C41    3 C30  C42  C46
CONECT      C42    3 C41  C43  H36
CONECT      C43    3 C42  C44  H35
CONECT      C44    3 C43  C45  H34
CONECT      C45    3 C44  C46  H33
CONECT      C46    3 C41  C45  H32
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 N15
CONECT      H22    1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H27    1 C19
CONECT      H23    1 C25
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 O40
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H36    1 C42
CONECT      H35    1 C43
CONECT      H34    1 C44
CONECT      H33    1 C45
CONECT      H32    1 C46
CONECT      H39    1 C37
END   
HET    39Q             84
HETNAM     39Q N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-
HETNAM   2 39Q 4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosina
HETNAM   3 39Q mide
FORMUL      39Q    C31 H42 N4 O7

RESIDUE   39R     30
CONECT      CAJ    3 CAN  CAP  H1
CONECT      CAN    3 CAJ  NAA  CAF
CONECT      NAA    3 CAN  H2   H3
CONECT      CAF    3 CAN  CAE  H4
CONECT      CAE    3 CAF  CAI  H5
CONECT      CAI    3 CAE  CAP  H6
CONECT      CAP    3 CAJ  CAI  CAQ
CONECT      CAQ    3 CAP  NAL  NAK
CONECT      NAL    3 CAQ  CAR  H7
CONECT      NAK    2 CAQ  NAM
CONECT      NAM    2 NAK  CAR
CONECT      CAR    3 NAL  NAM  CAO
CONECT      CAO    3 CAR  CAG  CAH
CONECT      CAG    3 CAO  CAC  H8
CONECT      CAC    3 CAG  CAB  H9
CONECT      CAB    3 CAC  CAD  H10
CONECT      CAD    3 CAB  CAH  H11
CONECT      CAH    3 CAO  CAD  H12
CONECT      H1     1 CAJ
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAF
CONECT      H5     1 CAE
CONECT      H6     1 CAI
CONECT      H7     1 NAL
CONECT      H8     1 CAG
CONECT      H9     1 CAC
CONECT      H10    1 CAB
CONECT      H11    1 CAD
CONECT      H12    1 CAH
END   
HET    39R             30
HETNAM     39R 3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
FORMUL      39R    C14 H12 N4

RESIDUE   39S     87
CONECT      N7     2 C23  C20
CONECT      C23    3 N7   N6   N5
CONECT      N6     3 C23  H1   H2
CONECT      N5     3 C23  C22  H39
CONECT      C22    3 N5   O5   C21
CONECT      O5     1 C22
CONECT      C21    3 C22  N8   C20
CONECT      N8     3 C21  C18  H4
CONECT      C18    4 N8   C19  C17  H6
CONECT      C19    4 C18  N4   H7   H8
CONECT      N4     3 C19  C20  H9
CONECT      C20    3 N7   C21  N4
CONECT      C17    4 C18  N3   H10  H11
CONECT      N3     3 C17  C16  H12
CONECT      C13    3 C26  C14  C12
CONECT      C26    3 C13  C25  H13
CONECT      C25    3 C26  C16  H14
CONECT      C16    3 N3   C25  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C12    3 C13  O4   N2
CONECT      O4     1 C12
CONECT      N2     3 C12  C11  H17
CONECT      C11    4 N2   C27  C10  H18
CONECT      C27    3 C11  O7   O6
CONECT      O7     1 C27
CONECT      C10    4 C11  C9   H19  H20
CONECT      C9     4 C10  C8   H21  H22
CONECT      C8     3 C9   O3   N1
CONECT      O3     1 C8
CONECT      O6     2 C27  H23
CONECT      N1     3 C8   C7   H24
CONECT      C7     4 N1   C28  C6   H25
CONECT      C28    3 C7   O8   O9
CONECT      O8     1 C28
CONECT      C6     4 C7   C5   H26  H27
CONECT      C5     4 C6   C4   H28  H29
CONECT      C4     3 C5   O2   N
CONECT      O2     1 C4
CONECT      O9     2 C28  H30
CONECT      N      3 C4   C    H31
CONECT      C      4 N    C29  C1   H32
CONECT      C29    3 C    O11  O10
CONECT      O11    1 C29
CONECT      C1     4 C    C2   H33  H34
CONECT      C2     4 C1   C3   H35  H36
CONECT      C3     3 C2   O    O1
CONECT      O      1 C3
CONECT      O1     2 C3   H37
CONECT      O10    2 C29  H38
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H4     1 N8
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 N4
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 N3
CONECT      H13    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H39    1 N5
CONECT      H17    1 N2
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 O6
CONECT      H24    1 N1
CONECT      H25    1 C7
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 O9
CONECT      H31    1 N
CONECT      H32    1 C
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C2
CONECT      H36    1 C2
CONECT      H37    1 O1
CONECT      H38    1 O10
END   
HET    39S             87
HETNAM     39S N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi
HETNAM   2 39S n-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-g
HETNAM   3 39S lutamyl-L-glutamic acid
FORMUL      39S    C29 H37 N9 O12

RESIDUE   39U     27
CONECT      C13    4 C09  H1   H2   H3
CONECT      C01    3 C02  S04  C06
CONECT      C02    3 C01  N03  C08
CONECT      N03    2 C02  C05
CONECT      S04    2 C01  C05
CONECT      C05    3 N03  S04  N11
CONECT      C06    3 C01  N07  O10
CONECT      N07    3 C06  C12  H4
CONECT      C08    4 C02  C09  H5   H6
CONECT      C09    4 C13  C08  C12  C14
CONECT      O10    1 C06
CONECT      N11    3 C05  H7   H8
CONECT      C12    4 N07  C09  H9   H10
CONECT      C14    4 C09  H11  H12  H13
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 N07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 N11
CONECT      H8     1 N11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
END   
HET    39U             27
HETNAM     39U 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazol
HETNAM   2 39U o[5,4-c]azepin-4-one
FORMUL      39U    C9 H13 N3 O1 S1

RESIDUE   39V     86
CONECT      C59    4 C58  H4   H5   H6
CONECT      C58    3 C59  C57  C50
CONECT      C57    3 C58  C56  C52
CONECT      C56    3 C57  C55  H7
CONECT      C55    3 C56  C54  H8
CONECT      C54    3 C55  C53  H9
CONECT      C53    3 C54  C52  H10
CONECT      C52    3 C57  C53  C51
CONECT      C51    4 C52  C50  H11  H12
CONECT      C50    3 C58  C51  C2
CONECT      C2     3 C50  O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C11  H1
CONECT      C11    4 N1   C12  C13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H17
CONECT      C16    4 N15  C26  C17  H18
CONECT      C26    3 C16  O27  N28
CONECT      O27    1 C26
CONECT      C17    4 C16  C66  H2   H3
CONECT      C66    3 C17  C65  C67
CONECT      C65    3 C66  N69  H24
CONECT      C67    3 C66  C68  C63
CONECT      N69    3 C65  C68  H34
CONECT      C68    3 C67  N69  C60
CONECT      C63    3 C67  C62  H19
CONECT      C60    3 C68  C61  H23
CONECT      C62    3 C63  C61  H20
CONECT      C61    3 C60  C62  H22
CONECT      N28    3 C26  C29  H25
CONECT      C29    4 N28  C31  C30  H26
CONECT      C31    3 C29  O32  C37
CONECT      O32    1 C31
CONECT      C37    4 C31  C38  C39  H36
CONECT      C38    4 C37  H37  H38  H39
CONECT      C39    4 C37  O40  H40  H41
CONECT      O40    2 C39  H42
CONECT      C30    4 C29  C41  H27  H28
CONECT      C41    3 C30  C42  C46
CONECT      C42    3 C41  C43  H33
CONECT      C43    3 C42  C44  H32
CONECT      C44    3 C43  C45  H31
CONECT      C45    3 C44  C46  H30
CONECT      C46    3 C41  C45  H29
CONECT      H4     1 C59
CONECT      H5     1 C59
CONECT      H6     1 C59
CONECT      H7     1 C56
CONECT      H8     1 C55
CONECT      H9     1 C54
CONECT      H10    1 C53
CONECT      H11    1 C51
CONECT      H12    1 C51
CONECT      H1     1 N1
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N15
CONECT      H18    1 C16
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H24    1 C65
CONECT      H34    1 N69
CONECT      H19    1 C63
CONECT      H23    1 C60
CONECT      H20    1 C62
CONECT      H22    1 C61
CONECT      H25    1 N28
CONECT      H26    1 C29
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 C38
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 O40
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H33    1 C42
CONECT      H32    1 C43
CONECT      H31    1 C44
CONECT      H30    1 C45
CONECT      H29    1 C46
CONECT      H36    1 C37
END   
HET    39V             86
HETNAM     39V N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R
HETNAM   2 39V )-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-trypt
HETNAM   3 39V ophanamide
FORMUL      39V    C37 H40 N4 O5

RESIDUE   39W     98
CONECT      C1     3 C2   C3   F13
CONECT      C2     3 C1   C4   N7
CONECT      C3     3 C1   C5   O11
CONECT      C4     3 C2   C6   C10
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 C4   C5   H2
CONECT      C8     3 C15  C9   N7
CONECT      C12    4 O11  H3   H4   H5
CONECT      O14    2 C23  C10
CONECT      C15    3 C8   S17  N16
CONECT      C18    3 C19  N16  C20
CONECT      C19    3 C18  S17  H7
CONECT      C21    4 C20  H9   H10  H11
CONECT      C23    4 O14  C24  C26  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C32    4 N31  H15  H16  H17
CONECT      C33    4 C34  N31  H18  H19
CONECT      C34    4 C33  C35  H20  H21
CONECT      C35    4 C34  C36  H22  H23
CONECT      C36    4 C35  C37  H24  H25
CONECT      C37    3 C36  C38  H26
CONECT      C38    3 C37  C42  H27
CONECT      O50    1 S47
CONECT      S47    4 O50  O49  C48  N45
CONECT      O49    1 S47
CONECT      C48    4 S47  C53  C52  C51
CONECT      C53    4 C48  C52  H28  H29
CONECT      C52    4 C48  C53  H30  H31
CONECT      C51    4 C48  H32  H33  H34
CONECT      N45    3 S47  C44  H35
CONECT      C44    3 N45  O46  C41
CONECT      O46    1 C44
CONECT      C41    4 C44  C43  C42  N40
CONECT      C43    4 C41  C42  H36  H37
CONECT      C42    4 C38  C41  C43  H38
CONECT      N31    3 C32  C33  C28
CONECT      C28    3 N31  O30  C25
CONECT      O30    1 C28
CONECT      C25    4 C24  C28  N27  H39
CONECT      N40    3 C41  C29  H40
CONECT      C29    3 N40  O39  N27
CONECT      O39    1 C29
CONECT      N27    3 C25  C29  C26
CONECT      C26    4 C23  N27  H41  H42
CONECT      C10    3 C4   O14  C9
CONECT      O11    2 C3   C12
CONECT      F13    1 C1
CONECT      C9     3 C8   C10  H43
CONECT      N7     2 C2   C8
CONECT      S17    2 C15  C19
CONECT      N16    2 C15  C18
CONECT      C20    4 C18  C21  C22  H44
CONECT      C22    4 C20  H45  H46  H47
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H7     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C53
CONECT      H29    1 C53
CONECT      H30    1 C52
CONECT      H31    1 C52
CONECT      H32    1 C51
CONECT      H33    1 C51
CONECT      H34    1 C51
CONECT      H35    1 N45
CONECT      H36    1 C43
CONECT      H37    1 C43
CONECT      H38    1 C42
CONECT      H39    1 C25
CONECT      H40    1 N40
CONECT      H41    1 C26
CONECT      H42    1 C26
CONECT      H43    1 C9
CONECT      H44    1 C20
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C22
END   
HET    39W             98
HETSYN     39W IDX320
HETNAM     39W (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(pro
HETNAM   2 39W pan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-
HETNAM   3 39W N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4
HETNAM   4 39W ,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[
HETNAM   5 39W m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carbo
HETNAM   6 39W xamide
FORMUL      39W    C37 H45 F1 N6 O7 S2

RESIDUE   39X     44
CONECT      O3     2 C21  H16
CONECT      C21    3 O3   O2   C20
CONECT      O2     1 C21
CONECT      C20    4 C21  C12  N1   H15
CONECT      C12    4 C20  C13  H9   H10
CONECT      C13    3 C12  N3   N2
CONECT      N3     2 C13  C15
CONECT      C15    3 N3   C19  C14
CONECT      C19    3 C15  C18  H14
CONECT      C18    3 C19  C17  H13
CONECT      C17    3 C18  F1   C16
CONECT      F1     1 C17
CONECT      C16    3 C17  C14  H12
CONECT      C14    3 C15  C16  N2
CONECT      N2     3 C13  C14  H11
CONECT      N1     3 C20  C1   H1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H4
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   C11  C4
CONECT      C11    3 C5   C10  H8
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C9   C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C3     3 C2   C4   H2
CONECT      H16    1 O3
CONECT      H15    1 C20
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H14    1 C19
CONECT      H13    1 C18
CONECT      H12    1 C16
CONECT      H11    1 N2
CONECT      H1     1 N1
CONECT      H4     1 C7
CONECT      H3     1 C6
CONECT      H8     1 C11
CONECT      H7     1 C10
CONECT      H6     1 C9
CONECT      H5     1 C8
CONECT      H2     1 C3
END   
HET    39X             44
HETNAM     39X 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcar
HETNAM   2 39X bonyl)-D-alanine
FORMUL      39X    C21 H16 F1 N3 O3

RESIDUE   39Y     24
CONECT      O      1 C8
CONECT      C8     3 O    C9   OXT
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C11  C13  C14  H18
CONECT      C13    4 C12  H21  H19  H20
CONECT      C14    4 C12  C15  H23  H22
CONECT      C15    4 C14  H26  H24  H25
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H21    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H23    1 C14
CONECT      H22    1 C14
CONECT      H26    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
END   
HET    39Y             24
HETNAM     39Y (2E,5S)-5-methylhept-2-enoic acid
FORMUL      39Y    C8 H14 O2

RESIDUE   39Z     30
CONECT      C3     3 C5   O4   N1
CONECT      C5     3 C3   C7   C19
CONECT      C6     3 C7   C11  N1
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C19    4 C5   C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  C26  N22
CONECT      O4     1 C3
CONECT      N1     2 C3   C6
CONECT      O12    2 C9  HO12
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  N22  H24
CONECT      N22    3 C21  C24 HN22
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     HO12    1 O12
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     HN22    1 N22
END   
HET    39Z             30
HETNAM     39Z 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-O
HETNAM   2 39Z NE
FORMUL      39Z    C14 H12 N2 O2

RESIDUE   3A0     23
CONECT      N3     3 C21  C37  H2
CONECT      O4     1 C22
CONECT      C21    4 N3   C22  C33  H3
CONECT      C22    3 O4   C21  OXT
CONECT      C33    4 C21  C34  H41  H42
CONECT      C34    4 C33  C35  C36  H7
CONECT      C35    4 C34  H44  H43  H45
CONECT      C36    4 C34  C37  H46  H47
CONECT      C37    4 N3   C36  H48  H49
CONECT      H3     1 C21
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H7     1 C34
CONECT      H44    1 C35
CONECT      H43    1 C35
CONECT      H45    1 C35
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H48    1 C37
CONECT      H49    1 C37
CONECT      H2     1 N3
CONECT      OXT    2 C22  HXT
CONECT      HXT    1 OXT
END   
HET    3A0             23
HETNAM     3A0 (2S,4S)-4-methylpiperidine-2-carboxylic acid
FORMUL      3A0    C7 H13 N1 O2

RESIDUE   3A1     83
CONECT      C11    3 C7   O12  N13
CONECT      C7     4 C11  C1   H7   H7A
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O12    1 C11
CONECT      N13    3 C11  C15 HN13
CONECT      C15    4 N13  C16  P33  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      P33    4 C15  O36  C37  OP3
CONECT      O36    2 P33 HO36
CONECT      C37    4 P33  C39  H37 H37A
CONECT      C39    4 C37  C40  C45  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C45    3 C39  O46  N48
CONECT      O46    1 C45
CONECT      OP3    1 P33
CONECT      N48    3 C45  C50 HN48
CONECT      C50    4 N48  C67  C52  H50
CONECT      C67    3 C50  O68  N70
CONECT      O68    1 C67
CONECT      C52    4 C50  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  C55  H54 H54A
CONECT      C55    4 C54  N56  H55  H33
CONECT      N56    3 C55 HN56  H35
CONECT      N70    3 C67  C72 HN70
CONECT      C72    4 N70  C79  C74  H72
CONECT      C79    3 C72  O81  O80
CONECT      O81    1 C79
CONECT      O80    2 C79 HO80
CONECT      C74    4 C72  O75  H74 H74A
CONECT      O75    2 C74 HO75
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
xxCONECT     HO36    1 O36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HN48    1 N48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT      H33    1 C55
CONECT     HN56    1 N56
CONECT      H35    1 N56
CONECT     HN70    1 N70
CONECT      H72    1 C72
CONECT     HO80    1 O80
CONECT      H74    1 C74
CONECT     H74A    1 C74
CONECT     HO75    1 O75
END   
HET    3A1             83
HETNAM     3A1 N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacety
HETNAM   2 3A1 l)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-
HETNAM   3 3A1 serine
FORMUL      3A1    C29 H41 N4 O8 P1

RESIDUE   3A2     87
CONECT      N1     3 C2   HN1  H43
CONECT      C2     4 N1   C3   H2   H44
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   C9
CONECT      C6     4 N5   C10  C7   H6
CONECT      C10    3 C6   O11  N12
CONECT      O11    1 C10
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N5   C8   H9   H9A
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  P21  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      P21    4 C13  O22  O23  C24
CONECT      O22    2 P21 HO22
CONECT      O23    1 P21
CONECT      C24    4 P21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  C32
CONECT      C29    4 N28  C33  C30  H29
CONECT      C33    3 C29  O34  N35
CONECT      O34    1 C33
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 N28  C31  H32 H32A
CONECT      N35    3 C33  C36 HN35
CONECT      C36    4 N35  C41  C37  H36
CONECT      C41    3 C36  O43  O42
CONECT      O43    1 C41
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  H40 H40A H40B
CONECT      O42    2 C41 HO42
CONECT      HN1    1 N1
CONECT      H43    1 N1
CONECT      H2     1 C2
CONECT      H44    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HO42    1 O42
END   
HET    3A2             87
HETNAM     3A2 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethy
HETNAM   2 3A2 l}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
FORMUL      3A2    C29 H44 N5 O8 P1

RESIDUE   3A3     38
CONECT      O24    2 C11  H24
CONECT      C11    3 O24  O14  C19
CONECT      O14    1 C11
CONECT      C19    4 C11  O17 H191 H192
CONECT      O17    2 C19  C15
CONECT      C15    3 O17  C10  C22
CONECT      C10    3 C15  C3   H10
CONECT      C22    3 C15  C8   H22
CONECT      C8     3 C22  C4   H8
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C10  C4   C1
CONECT      C1     3 C3   N6   C2
CONECT      N6     2 C1   O23
CONECT      O23    2 N6   H23
CONECT      C2     3 C1   C9   C5
CONECT      C9     3 C2   C16  H9
CONECT      C5     3 C4   C2   C7
CONECT      C7     3 C5   C21  H7
CONECT      C21    3 C7   C16  H21
CONECT      C16    3 C9   C21  O18
CONECT      O18    2 C16  C20
CONECT      C20    4 O18  C12 H201 H202
CONECT      C12    3 C20  O25  O13
CONECT      O25    2 C12  H25
CONECT      O13    1 C12
CONECT      H24    1 O24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H8     1 C8
CONECT      H23    1 O23
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 O25
END   
HET    3A3             38
HETNAM     3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}D
HETNAM   2 3A3 IACETIC ACID
FORMUL      3A3    C17 H13 N1 O7

RESIDUE   3A4     69
CONECT      O1     1 C24
CONECT      C24    3 O1   C23  H1
CONECT      C23    4 C24  C25  N1   H2
CONECT      C25    4 C23  C26  H3   H4
CONECT      C26    3 C25  N3   C27
CONECT      N3     3 C26  C28  H5
CONECT      C28    3 N3   N2   H6
CONECT      N2     2 C28  C27
CONECT      C27    3 C26  N2   H8
CONECT      N1     3 C23  C22  H9
CONECT      C22    4 N1   C21  H11  H12
CONECT      C21    4 C22  C20  N    H13
CONECT      C20    4 C21  C19  H14  H15
CONECT      C19    4 C20  C18  C14  H16
CONECT      C18    4 C19  C17  H17  H18
CONECT      C17    4 C18  C16  H19  H20
CONECT      C16    4 C17  C15  H21  H22
CONECT      C15    4 C16  C14  H23  H24
CONECT      C14    4 C19  C15  C13  H25
CONECT      C13    4 C14  N    H26  H27
CONECT      N      3 C21  C13  C
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     3 C    C12  C2
CONECT      C12    3 C1   C11  H28
CONECT      C11    3 C12  C4   H29
CONECT      C4     3 C11  C3   C5
CONECT      C3     3 C4   C2   H30
CONECT      C2     3 C1   C3   H31
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H32
CONECT      C9     3 C10  C8   H33
CONECT      C8     3 C9   C7   H34
CONECT      C7     3 C8   C6   H35
CONECT      C6     3 C5   C7   H36
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 N3
CONECT      H6     1 C28
CONECT      H8     1 C27
CONECT      H9     1 N1
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C14
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C12
CONECT      H29    1 C11
CONECT      H30    1 C3
CONECT      H31    1 C2
CONECT      H32    1 C10
CONECT      H33    1 C9
CONECT      H34    1 C8
CONECT      H35    1 C7
CONECT      H36    1 C6
END   
HET    3A4             69
HETNAM     3A4 (2S)-2-({[(3S,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahyd
HETNAM   2 3A4 roisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)pr
HETNAM   3 3A4 opanal
FORMUL      3A4    C29 H34 N4 O2

RESIDUE   3A5     26
CONECT      CA     3 CB   C    N
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H22
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   N    C4   H3
CONECT      N      2 CA   C3
CONECT      C4     3 C3   O4   O45
CONECT      O4     1 C4
CONECT      O45    2 C4   C5
CONECT      C5     4 O45  H51  H52  H53
CONECT      OXT    2 C    HXO
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXO    1 OXT
CONECT      H22    1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    3A5             26
HETNAM     3A5 (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-
HETNAM   2 3A5 2-ENOYL
FORMUL      3A5    C8 H11 N1 O6

RESIDUE   3A6     51
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C2   C6
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C11  C15  N23
CONECT      C15    3 C14  C16  N32
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  N23
CONECT      N23    2 C14  C22
CONECT      F24    1 C19
CONECT      C25    3 C16  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  S28  H27
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28 H311 H312 H313
CONECT      N32    3 C15 H321 H322
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 N27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    3A6             51
HETNAM     3A6 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(
HETNAM   2 3A6 METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE
FORMUL      3A6    C23 H19 F1 N4 O3 S1

RESIDUE   3A7     59
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   BR
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C8   N    H5   H6
CONECT      O1     1 C18
CONECT      C18    3 O1   C17  H7
CONECT      C17    4 C18  C19  N1   H8
CONECT      C19    4 C17  C20  H9   H10
CONECT      C20    3 C19  N3   C21
CONECT      N3     3 C20  C22  H11
CONECT      C22    3 N3   N2   H12
CONECT      N2     2 C22  C21
CONECT      C21    3 C20  N2   H14
CONECT      N1     3 C17  C16  H15
CONECT      C16    4 N1   C15  H17  H18
CONECT      C15    4 C16  C14  N    H19
CONECT      C14    4 C15  C13  H20  H21
CONECT      C13    4 C14  C12  C8   H22
CONECT      C12    4 C13  C11  H23  H24
CONECT      C11    4 C12  C10  H25  H26
CONECT      C10    4 C11  C9   H27  H28
CONECT      C9     4 C10  C8   H29  H30
CONECT      C8     4 C7   C13  C9   H31
CONECT      N      3 C7   C15  C
CONECT      C      3 C1   N    O
CONECT      O      1 C
CONECT      BR     1 C4
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 N3
CONECT      H12    1 C22
CONECT      H14    1 C21
CONECT      H15    1 N1
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C8
END   
HET    3A7             59
HETNAM     3A7 (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoqu
HETNAM   2 3A7 inolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
FORMUL      3A7    C23 H29 Br1 N4 O2

RESIDUE   3A8     35
CONECT      CAJ    3 CAH  CAR  H1
CONECT      CAH    3 CAJ  CAP  H2
CONECT      CAP    3 CAH  OAB  CAI
CONECT      OAB    2 CAP  H3
CONECT      CAI    3 CAP  CAK  H4
CONECT      CAK    3 CAI  CAR  H5
CONECT      CAR    3 CAJ  CAK  CAV
CONECT      CAV    4 CAR  CAU  NAM  H6
CONECT      CAU    3 CAV  CAT  CAS
CONECT      NAM    3 CAV  CAO  H7
CONECT      CAO    3 NAM  OAA  CAT
CONECT      OAA    1 CAO
CONECT      CAT    3 CAU  CAO  NAN
CONECT      NAN    3 CAT  NAL  H8
CONECT      NAL    2 NAN  CAS
CONECT      CAS    3 CAU  NAL  CAQ
CONECT      CAQ    3 CAS  CAF  CAG
CONECT      CAF    3 CAQ  CAD  H9
CONECT      CAD    3 CAF  CAC  H10
CONECT      CAC    3 CAD  CAE  H11
CONECT      CAE    3 CAC  CAG  H12
CONECT      CAG    3 CAQ  CAE  H13
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 OAB
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 CAV
CONECT      H7     1 NAM
CONECT      H8     1 NAN
CONECT      H9     1 CAF
CONECT      H10    1 CAD
CONECT      H11    1 CAC
CONECT      H12    1 CAE
CONECT      H13    1 CAG
END   
HET    3A8             35
HETNAM     3A8 (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,
HETNAM   2 3A8 4-c]pyrazol-6(1H)-one
FORMUL      3A8    C17 H13 N3 O2

RESIDUE   3A9     20
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C9
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C5   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O3   C4   C8
CONECT      C6     4 O3   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C2   C8   H9
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
END   
HET    3A9             20
HETNAM     3A9 2,3-dihydro-1-benzofuran-5-carboxylic acid
FORMUL      3A9    C9 H8 O3

RESIDUE   3AA     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   HA1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H'4
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H'1
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B  H'2
CONECT      O2B    2 C2B  P2B
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B H0P2
CONECT      O3X    2 P2B H0P3
CONECT      C3B    4 C4B  C2B  O3B  H'3
CONECT      O3B    2 C3B HA3'
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HN1
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H15' H25'
CONECT      C4D    4 C5D  O4D  C3D HC4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N1N  H1'
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  HC2
CONECT      C4N    3 C5N  C3N  HC4
CONECT      C5N    3 C4N  C6N  HC5
CONECT      C6N    3 N1N  C5N  HC6
CONECT      C3N    3 C2N  C4N  N7N
CONECT      N7N    3 C3N HN71 HN72
xxCONECT      HA1    1 O1A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H'4    1 C4B
CONECT      H'1    1 C1B
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H'2    1 C2B
xxCONECT     H0P2    1 O2X
xxCONECT     H0P3    1 O3X
CONECT      H'3    1 C3B
CONECT     HA3'    1 O3B
xxCONECT      HN1    1 O2N
CONECT     H15'    1 C5D
CONECT     H25'    1 C5D
CONECT     HC4'    1 C4D
CONECT      H3'    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1'    1 C1D
CONECT      HC2    1 C2N
CONECT      HC4    1 C4N
CONECT      HC5    1 C5N
CONECT      HC6    1 C6N
CONECT     HN71    1 N7N
CONECT     HN72    1 N7N
END   
HET    3AA             75
HETSYN     3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN P
HETSYN   2 3AA HOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYR
HETSYN   3 3AA IDINIUM INNER SALT
HETNAM     3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      3AA    C20 H29 N7 O16 P3 1+

RESIDUE   3AB     18
CONECT      N3     3 C3   HN3 HN3A
CONECT      C3     3 N3   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C1'
CONECT      C1'    3 C1   O1'  N1'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1' HN1' HN1A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1'    1 N1'
CONECT     HN1A    1 N1'
END   
HET    3AB             18
HETNAM     3AB 3-aminobenzamide
FORMUL      3AB    C7 H8 N2 O1

RESIDUE   3AC     37
CONECT      O11    2 C11  C21
CONECT      C11    3 O11  C12  C16
CONECT      C12    3 C11  I12  C13
CONECT      I12    1 C12
CONECT      C13    3 C12  O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C51  C16
CONECT      C51    4 C15 H511 H512 H513
CONECT      C16    3 C11  C15  C61
CONECT      C61    4 C16  C62 H611 H612
CONECT      C62    4 C61 H621 H622 H623
CONECT      C21    3 O11  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      N29    1 C29
CONECT      C29    2 C28  N29
CONECT      H14    1 N14
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3AC             37
HETNAM     3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPY
HETNAM   2 3AC RIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
FORMUL      3AC    C17 H15 I1 N2 O2

RESIDUE   3AD     31
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    3AD             31
HETNAM     3AD 3'-DEOXYADENOSINE
FORMUL      3AD    C10 H13 N5 O3

RESIDUE   3AE     18
CONECT      O01    1 C03
CONECT      C01    3 C02  C    H1
CONECT      C02    3 C01  C03  C06
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      O      2 C03  H2
CONECT      C03    3 O01  C02  O
CONECT      C04    3 C05  C06  H3
CONECT      C05    3 C04  C07  C
CONECT      C06    3 C02  C04  H4
CONECT      F      1 C07
CONECT      C07    4 F01  F02  C05  F
CONECT      C      3 C01  C05  H5
CONECT      H1     1 C01
CONECT      H2     1 O
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C
END   
HET    3AE             18
HETNAM     3AE 4-(trifluoromethyl)benzoic acid
FORMUL      3AE    C8 H5 F3 O2

RESIDUE   3AF     73
CONECT      C1     4 C2   H34  H35  H36
CONECT      C2     4 C1   C3   H37  H38
CONECT      C3     4 C2   C4   H40  H39
CONECT      C4     4 C3   C5   N6   H41
CONECT      C5     4 C4   H43  H42  H44
CONECT      N6     3 C4   C7   H45
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   H47  H46
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  H50
CONECT      C13    3 C12  C14  H51
CONECT      C10    3 C9   C11  H48
CONECT      C11    3 C10  C14  H49
CONECT      C14    3 C13  C11  C15
CONECT      C15    3 C14  O18  C16
CONECT      O18    2 C15  C19
CONECT      C16    3 C15  C17  H52
CONECT      C17    3 C16  C19  H53
CONECT      C19    3 O18  C17  C20
CONECT      C20    3 C19  C23  C21
CONECT      C23    3 C20  C24  H56
CONECT      C24    3 C23  C25  H57
CONECT      C21    3 C20  C22  H54
CONECT      C22    3 C21  C25  H55
CONECT      C25    3 C24  C22  C26
CONECT      C26    4 C25  N27  N28  H26
CONECT      N27    3 C26  H59  H58
CONECT      N28    3 C26  C29  H60
CONECT      C29    4 N28  C30  C31  H61
CONECT      C30    4 C29  H63  H62  H64
CONECT      C31    4 C29  C32  H66  H65
CONECT      C32    4 C31  C33  H68  H67
CONECT      C33    4 C32  H71  H69  H70
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C2
CONECT      H38    1 C2
CONECT      H40    1 C3
CONECT      H39    1 C3
CONECT      H41    1 C4
CONECT      H43    1 C5
CONECT      H42    1 C5
CONECT      H44    1 C5
CONECT      H45    1 N6
CONECT      H7     1 C7
CONECT      H47    1 N8
CONECT      H46    1 N8
CONECT      H50    1 C12
CONECT      H51    1 C13
CONECT      H48    1 C10
CONECT      H49    1 C11
CONECT      H52    1 C16
CONECT      H53    1 C17
CONECT      H56    1 C23
CONECT      H57    1 C24
CONECT      H54    1 C21
CONECT      H55    1 C22
CONECT      H26    1 C26
CONECT      H59    1 N27
CONECT      H58    1 N27
CONECT      H60    1 N28
CONECT      H61    1 C29
CONECT      H63    1 C30
CONECT      H62    1 C30
CONECT      H64    1 C30
CONECT      H66    1 C31
CONECT      H65    1 C31
CONECT      H68    1 C32
CONECT      H67    1 C32
CONECT      H71    1 C33
CONECT      H69    1 C33
CONECT      H70    1 C33
END   
HET    3AF             73
HETNAM     3AF 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      3AF    C28 H40 N4 O1

RESIDUE   3AG     37
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C4     3 C2   C5   HC4
CONECT      O1     1 P1
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   N1  HC61 HC62
CONECT      N1     3 C6   C7   C9
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 C7   O2  HC81 HC82
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      O2     2 C8   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   P2
CONECT      O4     1 P1
CONECT      P2     4 O3   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      O7     1 P2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
END   
HET    3AG             37
HETSYN     3AG 3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
HETNAM     3AG 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHA
HETNAM   2 3AG TE
FORMUL      3AG    C9 H18 N1 O7 P2 3-

RESIDUE   3AH     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N3A
CONECT      N4     2 C3   C5
CONECT      C5     3 NE2  N1   N4
CONECT      N3A    3 C3  HN31 HN32
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HN1    1 N1
CONECT     HN31    1 N3A
CONECT     HN32    1 N3A
CONECT      HXT    1 OXT
END   
HET    3AH             28
HETNAM     3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
FORMUL      3AH    C8 H11 N7 O2

RESIDUE   3AI     70
CONECT      O      1 C1
CONECT      C1     3 O    CA1  N2
CONECT      N1     3 CA1  C    HN1
CONECT      SD     2 CE   CG1
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 SD   CB1  HG1 HG1A
CONECT      C      4 N1   CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O1   N3
CONECT      O1     1 C2
CONECT      CB2    4 CA2  HB2 HB2A HB2B
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O2   OXT
CONECT      O2     1 C3
CONECT      CB3    4 CA3  CG2  CG3  HB3
CONECT      CG2    4 CB3  CD3  HG2 HG2A
CONECT      CG3    4 CB3  HG3 HG3A HG3B
CONECT      CD3    4 CG2  HD3 HD3A HD3B
CONECT      OXT    2 C3   H38
CONECT      HN1    1 N1
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT     HG3B    1 CG3
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT     HD3B    1 CD3
CONECT      H38    1 OXT
END   
HET    3AI             70
HETNAM     3AI N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-
HETNAM   2 3AI isoleucine
FORMUL      3AI    C23 H38 N4 O4 S1

RESIDUE   3AJ     86
CONECT      N32    1 C29
CONECT      C29    2 N32  C28
CONECT      C28    4 C29  C31  C30  C27
CONECT      C31    4 C28  C30  H1   H2
CONECT      C30    4 C28  C31  H3   H4
CONECT      C27    4 C28  O25  H5   H6
CONECT      O25    2 C27  C19
CONECT      C19    4 O25  C18  C20  H7
CONECT      C18    4 C19  O24  C17  H8
CONECT      O24    2 C18  H9
CONECT      C17    4 C18  C16  H10  H11
CONECT      C20    4 C19  O23  C21  H12
CONECT      O23    2 C20  H13
CONECT      C21    3 C20  C22  C16
CONECT      C22    3 C21  H14  H15
CONECT      C16    3 C17  C21  C15
CONECT      C15    3 C16  C14  H16
CONECT      C14    3 C15  C4   H17
CONECT      C4     3 C14  C3   C5
CONECT      C3     4 C4   C2   H18  H19
CONECT      C2     4 C3   C1   H20  H21
CONECT      C5     4 C4   C7   C6   H22
CONECT      C7     4 C5   C8   H23  H24
CONECT      C8     4 C7   C9   H25  H26
CONECT      C9     4 C8   C6   C11  H27
CONECT      C6     4 C5   C9   C10  C1
CONECT      C10    4 C6   H28  H29  H30
CONECT      C1     4 C2   C6   H31  H32
CONECT      C11    4 C9   C26  C12  H33
CONECT      C26    4 C11  H34  H35  H36
CONECT      C12    4 C11  C13  H37  H38
CONECT      C13    4 C12  C33  H39  H40
CONECT      C33    4 C13  C34  H41  H42
CONECT      C34    4 C33  O37  C36  C35
CONECT      O37    2 C34  H43
CONECT      C36    4 C34  H44  H45  H46
CONECT      C35    4 C34  H47  H48  H49
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 O24
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 O23
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C5
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 C10
CONECT      H31    1 C1
CONECT      H32    1 C1
CONECT      H33    1 C11
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C12
CONECT      H38    1 C12
CONECT      H39    1 C13
CONECT      H40    1 C13
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 O37
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C36
CONECT      H47    1 C35
CONECT      H48    1 C35
CONECT      H49    1 C35
END   
HET    3AJ             86
HETNAM     3AJ 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-
HETNAM   2 3AJ 9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopro
HETNAM   3 3AJ panecarbonitrile
FORMUL      3AJ    C32 H49 N1 O4

RESIDUE   3AK     29
CONECT      O11    1 C8
CONECT      C8     3 O11  C9   N7
CONECT      C9     3 C8   O10  C1
CONECT      O10    1 C9
CONECT      C1     3 C9   C6   C2
CONECT      N7     3 C8   C6   C12
CONECT      C6     3 C1   N7   C5
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      C12    4 N7   C13  H7   H8
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H9
CONECT      C17    3 C18  C16  H10
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
END   
HET    3AK             29
HETNAM     3AK 1-benzyl-1H-indole-2,3-dione
FORMUL      3AK    C15 H11 N1 O2

RESIDUE   3AL     17
CONECT      C4     4 C5   N9   N3   H4
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   HN9
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2  HN11 HN12
CONECT      O2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      HN3    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    3AL             17
HETSYN     3AL (S)-ALLANTOIN
HETNAM     3AL 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA
FORMUL      3AL    C4 H6 N4 O3

RESIDUE   3AM     37
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 P    C3'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    3AM             37
HETSYN     3AM 3'-AMP
HETNAM     3AM [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydro
HETNAM   2 3AM xymethyl)oxolan-3-yl] dihydrogen phosphate
FORMUL      3AM    C10 H14 N5 O7 P1

RESIDUE   3AN     43
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2' HC'3
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1' HC'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9  HC'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA1    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC'4    1 C4'
CONECT     HC'3    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
CONECT     HC'2    1 C2'
CONECT     HO'2    1 O2'
CONECT     HC'1    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
END   
HET    3AN             43
HETNAM     3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE
FORMUL      3AN    C10 H16 N6 O9 P2

RESIDUE   3AO     19
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      NAB    3 CAI HNAB HNAA
CONECT      OAC    1 CAH
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAI  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAH    3 CAA  OAC  CAJ
CONECT      CAI    3 NAB  CAE  CAG
CONECT      CAJ    3 CAF  CAG  CAH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    3AO             19
HETNAM     3AO 1-(3-aminophenyl)ethanone
FORMUL      3AO    C8 H9 N1 O1

RESIDUE   3AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N3     3 C3  HN31 HN32
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    3AP             14
HETNAM     3AP 3-AMINOPYRIDINE
FORMUL      3AP    C5 H7 N2 1+

RESIDUE   3AQ     17
CONECT      C01    3 C04  C    H1
CONECT      C02    3 C03  C07  H2
CONECT      C03    3 C02  C    H3
CONECT      C04    3 C01  C07  H4
CONECT      C05    4 C06  C    H5   H6
CONECT      C06    2 C05  N
CONECT      O      2 C07  H7
CONECT      N      1 C06
CONECT      C07    3 C02  C04  O
CONECT      C      3 C01  C03  C05
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 O
END   
HET    3AQ             17
HETNAM     3AQ (4-hydroxyphenyl)acetonitrile
FORMUL      3AQ    C8 H7 N1 O1

RESIDUE   3AR     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   C1   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C1     4 NH1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HXT    1 OXT
END   
HET    3AR             36
HETNAM     3AR N-OMEGA-PROPYL-L-ARGININE
FORMUL      3AR    C9 H21 N4 O2 1+

RESIDUE   3AS     46
CONECT      C1     3 C2   C20  O29
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C26
CONECT      C4     3 C3   O5   C19
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C8   C15  H6
CONECT      C8     3 C6   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT      C15    4 C6   C17  C25  H15
CONECT      C17    4 C15  C19  C21  H17
CONECT      C19    3 C4   C17  C20
CONECT      C20    3 C1   C19  H20
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  F23  F24  C25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      C25    4 C15  C22 H251 H252
CONECT      C26    4 C3   O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      O29    2 C1   H29
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 O29
END   
HET    3AS             46
HETNAM     3AS (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methox
HETNAM   2 3AS ymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-
HETNAM   3 3AS ol
FORMUL      3AS    C20 H20 F2 O4

RESIDUE   3AT     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    3AT             46
HETSYN     3AT CORDYCEPIN TRIPHOSPHATE
HETNAM     3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      3AT    C10 H16 N5 O12 P3

RESIDUE   3AU     48
CONECT      P      4 O5'  OP1  OP2  O11
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    4 N3   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  N40  H12
CONECT      C13    3 C12  O30  O31
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O30    1 C13
CONECT      O31    2 C13  H18
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      N40    3 C12 HN40 HN4A
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN40    1 N40
CONECT     HN4A    1 N40
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O11    2 P    H20
CONECT      H18    1 O31
xxCONECT      H19    1 OP2
xxCONECT      H20    1 O11
END   
HET    3AU             48
HETNAM     3AU 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen 
HETNAM   2 3AU phosphate)
FORMUL      3AU    C13 H20 N3 O11 P1

RESIDUE   3AV     20
CONECT      C01    4 C08  H1   H2   H3
CONECT      C02    3 C03  O01  C09
CONECT      C03    3 C02  C    H4
CONECT      C04    3 C07  O01  O
CONECT      C05    3 C07  C09  H5
CONECT      C06    3 C08  C09  H6
CONECT      C07    3 C04  C05  H7
CONECT      O01    2 C02  C04
CONECT      C08    3 C01  C06  C
CONECT      C09    3 C02  C05  C06
CONECT      C      3 C03  C08  H8
CONECT      O      1 C04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C
END   
HET    3AV             20
HETNAM     3AV 6-methyl-2H-chromen-2-one
FORMUL      3AV    C10 H8 O2

RESIDUE   3AW     16
CONECT      N1     2 C6   C2
CONECT      C6     3 N1   C5   NAA
CONECT      C5     4 C6  H51C H52C H53C
CONECT      NAA    2 C6   CAI
CONECT      C2     3 N1   NAH  N3
CONECT      CAI    3 NAA  NAH  NAI
CONECT      NAH    2 C2   CAI
CONECT      NAI    3 CAI HAI1 HAI2
CONECT      N3     3 C2  H31N H32N
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    3AW             16
HETSYN     3AW ACETOGUANAMINE
HETNAM     3AW 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      3AW    C4 H7 N5

RESIDUE   3AX     11
CONECT      N2     3 C1   H1   H2
CONECT      C1     3 N2   N1   C2
CONECT      N1     3 C1   N3   H3
CONECT      N3     2 N1   C3
CONECT      C3     3 N3   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C2
END   
HET    3AX             11
HETSYN     3AX 3-Aminopyrazole
HETNAM     3AX 1H-pyrazol-5-amine
FORMUL      3AX    C3 H5 N3

RESIDUE   3AY     16
CONECT      NAA    3 C6  HAA1 HAA2
CONECT      C6     3 NAA  C5   N1
CONECT      C5     3 C6   C4   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAH  N3
CONECT      NAH    3 C2  HAH1 HAH2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAI
CONECT      NAI    3 C4  HAI1 HAI2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      H5     1 C5
CONECT     HAH1    1 NAH
CONECT     HAH2    1 NAH
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    3AY             16
HETNAM     3AY PYRIMIDINE-2,4,6-TRIAMINE
FORMUL      3AY    C4 H7 N5

RESIDUE   3AZ     20
CONECT      C      3 O    C3   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C    C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     4 N    C1   HA   HAA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HXT    1 OXT
END   
HET    3AZ             20
HETNAM     3AZ 3-(aminomethyl)benzoic acid
FORMUL      3AZ    C8 H9 N1 O2

RESIDUE   3B0     16
CONECT      C01    3 C03  C    H1
CONECT      F01    1 C04
CONECT      F02    1 C04
CONECT      C02    3 C03  C04  C05
CONECT      C03    3 C01  C02  H2
CONECT      C04    4 F01  F02  C02  F
CONECT      F      1 C04
CONECT      C05    3 C02  N01  H3
CONECT      N01    2 C05  C
CONECT      C      3 C01  N01  N
CONECT      N      3 C    H4   H5
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 N
CONECT      H5     1 N
END   
HET    3B0             16
HETNAM     3B0 5-(trifluoromethyl)pyridin-2-amine
FORMUL      3B0    C6 H5 F3 N2

RESIDUE   3B1     29
CONECT      C10    3 C01  C02  H1
CONECT      C01    3 C10  C04  H2
CONECT      N01    1 C08
CONECT      C02    3 C10  C06  H3
CONECT      C03    4 C05  O    H4   H5
CONECT      C04    3 C01  C09  C11
CONECT      C05    4 C03  N    H6   H7
CONECT      N      3 C05  C09  C
CONECT      C06    3 C02  C11  H9
CONECT      C07    4 O    C    H10  H11
CONECT      C08    2 N01  C09
CONECT      C09    4 C04  N    C08  H12
CONECT      O      2 C03  C07
CONECT      C11    3 C04  C06  H13
CONECT      C      4 N    C07  H14  H15
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    3B1             29
HETNAM     3B1 (2R)-morpholin-4-yl(phenyl)ethanenitrile
FORMUL      3B1    C12 H14 N2 O1

RESIDUE   3B2     77
CONECT      C10    3 C09  C11  N38
CONECT      C13    4 S12  C14  H1   H2
CONECT      C17    4 N16  C18  H3   H4
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C20  C23  H5   H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    3 C01  C03  O41
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  N40
CONECT      C05    4 C04  S06  H11  H12
CONECT      S06    2 C05  C07
CONECT      C07    4 S06  C08  H13  H14
CONECT      C08    3 C07  C09  O39
CONECT      C09    3 C10  C08  H15
CONECT      C11    4 C10  S12  H16  H17
CONECT      S12    2 C13  C11
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H18
CONECT      C18    4 C17  N19  H19  H20
CONECT      N19    3 C20  C18  H21
CONECT      O21    1 C20
CONECT      C23    4 C22  N24  H22  H23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  O28  C29  H25
CONECT      O28    2 C27  H26
CONECT      C29    4 C27  C30  C31  C32
CONECT      C30    4 C29  H27  H28  H29
CONECT      C31    4 C29  H30  H31  H32
CONECT      C32    4 C29  O33  H33  H34
CONECT      O33    2 C32  P34
CONECT      P34    4 O33  O35  O36  O37
CONECT      O35    2 P34  H35
CONECT      O36    2 P34  H36
CONECT      O37    1 P34
CONECT      N38    2 C10  O39
CONECT      O39    2 C08  N38
CONECT      N40    2 C04  O41
CONECT      O41    2 C02  N40
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 N16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 N19
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C27
CONECT      H26    1 O28
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
xxCONECT      H35    1 O35
xxCONECT      H36    1 O36
END   
HET    3B2             77
HETNAM     3B2 (14R)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-o
HETNAM   2 3B2 xazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9
HETNAM   3 3B2 ,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrog
HETNAM   4 3B2 en phosphate
FORMUL      3B2    C23 H36 N5 O10 P1 S2

RESIDUE   3B3     33
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C4B  C1A
CONECT      C4B    3 C4A  N5   C8A
CONECT      N5     3 C4B  C6   H5
CONECT      C6     4 N5   CB  H6C1 H6C2
CONECT      C8A    3 C4B  C9   H8A
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  N1
CONECT      C1A    3 C1   C4A  C10
CONECT      CB     4 C6   CA   O16  HB
CONECT      CA     4 CB   N   HAC1 HAC2
CONECT      N      3 CA   HN1  HN2
CONECT      O      1 N1
CONECT      OXT    1 N1
CONECT      N1     3 C10  O    OXT
CONECT      O16    2 CB   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HB     1 CB
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H16    1 O16
END   
HET    3B3             33
HETNAM     3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
FORMUL      3B3    C12 H14 N4 O3

RESIDUE   3B4     33
CONECT      CAJ    4 CAH  CAP  HAJ HAJA
CONECT      CAH    4 CAJ  CAG  HAH HAHA
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAI    4 CAG  CAK  HAI HAIA
CONECT      CAK    4 CAI  CAP  HAK HAKA
CONECT      CAP    4 CAJ  CAK  NAL  HAP
CONECT      NAL    3 CAP  CAN HNAL
CONECT      CAN    3 NAL  CAE  CAO
CONECT      CAE    3 CAN  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAO    3 CAN  CAF  CAM
CONECT      CAM    3 CAO  OAB  OAA
CONECT      OAB    2 CAM HOAB
CONECT      OAA    1 CAM
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAP    1 CAP
CONECT     HNAL    1 NAL
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HOAB    1 OAB
END   
HET    3B4             33
HETNAM     3B4 2-(cyclohexylamino)benzoic acid
FORMUL      3B4    C13 H17 N1 O2

RESIDUE   3B5     82
CONECT      C10    3 N12  C13  C9
CONECT      C8     3 C11  C9   N7
CONECT      C6     3 C4   N7   O6
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 N1   C2   H1
CONECT      C4     3 C6   C3   C5
CONECT      C5     3 C4   N1   H5
CONECT      C11    3 C8   N12  H11
CONECT      N12    3 C10  C11  C12
CONECT      C12    4 N12 H123 H121 H122
CONECT      C13    3 C10  N14  O13
CONECT      C15    3 C18  C16  N14
CONECT      C17    3 C20  N19  C16
CONECT      N21    3 C20  C22  H21
CONECT      C20    3 C17  N21  O20
CONECT      C25    4 C27  C24  C26  H25
CONECT      C27    4 C25 H273 H271 H272
CONECT      C28    3 C23  N29  O28
CONECT      C32    4 C31  N33 H322 H321
CONECT      C31    4 C32  C30 H312 H311
CONECT      C19    4 N19 H193 H192 H191
CONECT      C22    3 N21  N22  S22
CONECT      C23    3 C28  C24  N22
CONECT      C24    3 C25  C23  S22
CONECT      C34    4 N33 H341 H342 H343
CONECT      N33    4 C32  C34  C35  H33
CONECT      C35    4 N33 H353 H352 H351
CONECT      C30    4 C31  N29 H302 H301
CONECT      N29    3 C28  C30  H29
CONECT      O28    1 C28
CONECT      N22    2 C22  C23
CONECT      C26    4 C25 H263 H261 H262
CONECT      S22    2 C22  C24
CONECT      O20    1 C20
CONECT      N19    3 C17  C19  C18
CONECT      C18    3 C15  N19  H18
CONECT      C16    3 C15  C17  H16
CONECT      N14    3 C13  C15  H14
CONECT      O13    1 C13
CONECT      C9     3 C10  C8   H9
CONECT      N7     3 C8   C6   H7
CONECT      O6     1 C6
CONECT      N1     2 C1   C5
CONECT      C2     3 C3   C1   H2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H21    1 N21
CONECT      H25    1 C25
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT      H29    1 N29
CONECT     H263    1 C26
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H14    1 N14
CONECT      H9     1 C9
CONECT      H7     1 N7
CONECT      H2     1 C2
CONECT      H33    1 N33
END   
HET    3B5             82
HETSYN     3B5 N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyrid
HETSYN   2 3B5 in-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1
HETSYN   3 3B5 H-pyrrol- 2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thia
HETSYN   4 3B5 zol-4-yl}carbonyl)amino]propan-1-aminium
HETNAM     3B5 AIK-18/51
FORMUL      3B5    C30 H38 N9 O4 S1 1+

RESIDUE   3B6     39
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   I7   C3
CONECT      I7     1 C4
CONECT      C3     3 C4   C8   C2
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N9
CONECT      N9     3 C6   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  C12  C13
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C16
CONECT      C16    3 O14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C22  C20
CONECT      C22    2 C19  N22
CONECT      N22    1 C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    3B6             39
HETNAM     3B6 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydr
HETNAM   2 3B6 oxy-2-methylpropanamide
FORMUL      3B6    C18 H14 I1 N3 O3

RESIDUE   3B7    129
CONECT      O1A    2 C1A  C3B
CONECT      O1B    2 C1B  C3C
CONECT      O2A    2 C2A  H1
CONECT      O2B    2 C2B  H2
CONECT      O3A    2 C3A  H3
CONECT      C1A    4 O1A  O5A  C2A  H4
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 O5A  C6A  C4A  H5
CONECT      C6A    4 C5A  O6A  H6   H7
CONECT      O6A    2 C6A  H8
CONECT      C4A    4 C5A  O4A  C3A  H9
CONECT      O4A    2 C4A  H10
CONECT      C3A    4 O3A  C4A  C2A  H11
CONECT      C2A    4 O2A  C1A  C3A  H12
CONECT      C1B    4 O1B  O5B  C2B  H13
CONECT      O5B    2 C1B  C5B
CONECT      C5B    4 O5B  C6B  C4B  H14
CONECT      C6B    4 C5B  O6B  H15  H16
CONECT      O6B    2 C6B  H17
CONECT      C4B    4 C5B  O4B  C3B  H18
CONECT      O4B    2 C4B  H19
CONECT      C3B    4 O1A  C4B  C2B  H20
CONECT      C2B    4 O2B  C1B  C3B  H21
CONECT      C1C    4 O1C  O5C  C2C  H22
CONECT      O1C    2 C1C  C3D
CONECT      O5C    2 C1C  C5C
CONECT      C5C    4 O5C  C6C  C4C  H23
CONECT      C6C    4 C5C  O6C  H24  H25
CONECT      O6C    2 C6C  H26
CONECT      C4C    4 C5C  O4C  C3C  H27
CONECT      O4C    2 C4C  H28
CONECT      C3C    4 O1B  C4C  C2C  H29
CONECT      C2C    4 C1C  C3C  O2C  H30
CONECT      O2C    2 C2C  H31
CONECT      C1D    4 O1D  O5D  C2D  H32
CONECT      O1D    2 C1D  C3E
CONECT      O5D    2 C1D  C5D
CONECT      C5D    4 O5D  C6D  C4D  H33
CONECT      C6D    4 C5D  O6D  H34  H35
CONECT      O6D    2 C6D  H36
CONECT      C4D    4 C5D  O4D  C3D  H37
CONECT      O4D    2 C4D  H38
CONECT      C3D    4 O1C  C4D  C2D  H39
CONECT      C2D    4 C1D  C3D  O2D  H40
CONECT      O2D    2 C2D  H41
CONECT      C1E    4 O1E  O5E  C2E  H42
CONECT      O1E    2 C1E  C3F
CONECT      O5E    2 C1E  C5E
CONECT      C5E    4 O5E  C6E  C4E  H43
CONECT      C6E    4 C5E  O6E  H44  H45
CONECT      O6E    2 C6E  H46
CONECT      C4E    4 C5E  O4E  C3E  H47
CONECT      O4E    2 C4E  H48
CONECT      C3E    4 O1D  C4E  C2E  H49
CONECT      C2E    4 C1E  C3E  O2E  H50
CONECT      O2E    2 C2E  H51
CONECT      C1F    4 O1F  O5F  C2F  H52
CONECT      O1F    2 C1F  H53
CONECT      O5F    2 C1F  C5F
CONECT      C5F    4 O5F  C6F  C4F  H54
CONECT      C6F    4 C5F  O6F  H55  H56
CONECT      O6F    2 C6F  H57
CONECT      C4F    4 C5F  O4F  C3F  H58
CONECT      O4F    2 C4F  H59
CONECT      C3F    4 O1E  C4F  C2F  H60
CONECT      C2F    4 C1F  C3F  O2F  H61
CONECT      O2F    2 C2F  H62
CONECT      H1     1 O2A
CONECT      H2     1 O2B
CONECT      H3     1 O3A
CONECT      H4     1 C1A
CONECT      H5     1 C5A
CONECT      H6     1 C6A
CONECT      H7     1 C6A
CONECT      H8     1 O6A
CONECT      H9     1 C4A
CONECT      H10    1 O4A
CONECT      H11    1 C3A
CONECT      H12    1 C2A
CONECT      H13    1 C1B
CONECT      H14    1 C5B
CONECT      H15    1 C6B
CONECT      H16    1 C6B
CONECT      H17    1 O6B
CONECT      H18    1 C4B
CONECT      H19    1 O4B
CONECT      H20    1 C3B
CONECT      H21    1 C2B
CONECT      H22    1 C1C
CONECT      H23    1 C5C
CONECT      H24    1 C6C
CONECT      H25    1 C6C
CONECT      H26    1 O6C
CONECT      H27    1 C4C
CONECT      H28    1 O4C
CONECT      H29    1 C3C
CONECT      H30    1 C2C
CONECT      H31    1 O2C
CONECT      H32    1 C1D
CONECT      H33    1 C5D
CONECT      H34    1 C6D
CONECT      H35    1 C6D
CONECT      H36    1 O6D
CONECT      H37    1 C4D
CONECT      H38    1 O4D
CONECT      H39    1 C3D
CONECT      H40    1 C2D
CONECT      H41    1 O2D
CONECT      H42    1 C1E
CONECT      H43    1 C5E
CONECT      H44    1 C6E
CONECT      H45    1 C6E
CONECT      H46    1 O6E
CONECT      H47    1 C4E
CONECT      H48    1 O4E
CONECT      H49    1 C3E
CONECT      H50    1 C2E
CONECT      H51    1 O2E
CONECT      H52    1 C1F
CONECT      H53    1 O1F
CONECT      H54    1 C5F
CONECT      H55    1 C6F
CONECT      H56    1 C6F
CONECT      H57    1 O6F
CONECT      H58    1 C4F
CONECT      H59    1 O4F
CONECT      H60    1 C3F
CONECT      H61    1 C2F
CONECT      H62    1 O2F
END   
HET    3B7            129
HETNAM     3B7 beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->
HETNAM   2 3B7 3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(
HETNAM   3 3B7 1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
FORMUL      3B7    C36 H62 O31

RESIDUE   3B8     28
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   C8
CONECT      C1     3 C6   C2   O7
CONECT      O11    1 C20
CONECT      C4     3 C5   C3   F9
CONECT      O7     2 C1   C17
CONECT      C8     3 C2   O10  C16
CONECT      F9     1 C4
CONECT      O10    1 C8
CONECT      N12    3 C20 HN12 HN1A
CONECT      C13    3 C14  N18  N19
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 O7   C16  N18
CONECT      N18    2 C13  C17
CONECT      N19    3 C13 HN19 HN1B
CONECT      C20    3 O11  N12  C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT     HN1B    1 N19
END   
HET    3B8             28
HETSYN     3B8 2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-ca
HETSYN   2 3B8 rboxylic acid amide
HETNAM     3B8 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-car
HETNAM   2 3B8 boxamide
FORMUL      3B8    C13 H8 F1 N3 O3

RESIDUE   3B9     56
CONECT      C15    3 C14  C16  H15
CONECT      C1     3 N1   N2   N4
CONECT      C2     3 C4   N1   N5
CONECT      C3     3 C4   N2   N3
CONECT      C8     4 C7   C9   C10  C11
CONECT      C4     3 C2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N3
CONECT      C9     4 C8   N6   H9   H9A
CONECT      N1     2 C1   C2
CONECT      N2     2 C1   C3
CONECT      N3     2 C3   C7
CONECT      N4     3 C1   HN4 HN4A
CONECT      N5     3 C2   HN5 HN5A
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      N6     3 C9   C12  HN6
CONECT      C12    3 N6   O1   C13
CONECT      O1     1 C12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C15  C13  H14
CONECT      C16    3 C15  C17  O2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O2     2 C16  C19
CONECT      C19    3 O2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    3B9             56
HETNAM     3B9 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylp
HETNAM   2 3B9 ropyl]-4-phenoxybenzamide
FORMUL      3B9    C24 H24 N6 O2

RESIDUE   3BA     48
CONECT      N1     2 C4   C1
CONECT      C3     3 C5   C2   H3
CONECT      N2     2 C7   C6
CONECT      C4     3 N1   C5   N3
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C8     4 C9   C7   C10  C11
CONECT      C7     3 N2   C8   N3
CONECT      C6     3 N2   C5   N6
CONECT      C5     3 C3   C4   C6
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C12    3 C2   O1   N5
CONECT      C13    4 C14  N6   H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C17  N7
CONECT      C16    3 N7   N8   H16
CONECT      C17    3 C15  N8   H17
CONECT      C1     3 N1   C2   N4
CONECT      C2     3 C3   C12  C1
CONECT      N3     2 C4   C7
CONECT      N4     3 C1   HN4 HN4A
CONECT      C11    4 C8   H11 H11A H11B
CONECT      O1     1 C12
CONECT      N5     3 C12  HN5 HN5A
CONECT      N6     3 C6   C13  HN6
CONECT      N7     2 C15  C16
CONECT      N8     3 C16  C17  HN8
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HN6    1 N6
CONECT      HN8    1 N8
END   
HET    3BA             48
HETNAM     3BA 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amin
HETNAM   2 3BA o}pyrido[2,3-d]pyrimidine-6-carboxamide
FORMUL      3BA    C17 H22 N8 O1

RESIDUE   3BB     13
CONECT      BR1    1 C2
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 BR1  C1   C3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
END   
HET    3BB             13
HETSYN     3BB 3-BROMO-3-BUTEN-1-OL
HETNAM     3BB 3-BROMOBUT-3-EN-1-OL
FORMUL      3BB    C4 H7 Br1 O1

RESIDUE   3BC    108
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20 H171 H172
CONECT      C18    4 N16  C19  C24  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C17  C19  C21  H20
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C39
CONECT      O34    1 C39
CONECT      N35    3 C36  C39 HN35
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    3 C36  O38  N40
CONECT      O38    1 C37
CONECT      C39    3 C33  O34  N35
CONECT      N40    3 C37  C41 HN40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  N50
CONECT      O49    1 C48
CONECT      N50    3 C48  C51  C52
CONECT      C51    4 N50 H511 H512 H513
CONECT      C52    4 N50 H521 H522 H523
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HN35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    3BC            108
HETSYN     3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A
HETSYN   2 3BC RGININE-N-PHENYLAMIDE
HETNAM     3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPRO
HETNAM   2 3BC PYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,
HETNAM   3 3BC 12-TETRAAZATRIDECAN-1 -OYL]-6,6-DIMETHYL-3-AZABICYCLO[3
HETNAM   4 3BC .1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
FORMUL      3BC    C38 H56 N6 O8

RESIDUE   3BD     55
CONECT      C12    3 O1   C2   N5
CONECT      C13    4 C14  N6   H13 H13A
CONECT      C8     4 C9   C10  C11  C7
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C14    4 C13  N7   H14 H14A
CONECT      C15    4 N7   C16  H15 H15A
CONECT      O1     1 C12
CONECT      N3     2 C4   C7
CONECT      C1     3 C2   N1   N4
CONECT      C2     3 C12  C1   C3
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 N3   N1   C5
CONECT      C7     3 C8   N3   N2
CONECT      N1     2 C1   C4
CONECT      N2     2 C7   C6
CONECT      C5     3 C3   C4   C6
CONECT      C6     3 N2   C5   N6
CONECT      N4     3 C1   HN4 HN4A
CONECT      N5     3 C12  HN5 HN5A
CONECT      N6     3 C13  C6   C16
CONECT      N7     3 C14  C15  C17
CONECT      C16    4 C15  N6   H16 H16A
CONECT      C17    3 N7   N8   N9
CONECT      N8     2 C17  C18
CONECT      C18    3 N8   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N9   H20
CONECT      N9     2 C17  C20
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    3BD             55
HETNAM     3BD 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)
HETNAM   2 3BD pyrido[2,3-d]pyrimidine-6-carboxamide
FORMUL      3BD    C20 H25 N9 O1

RESIDUE   3BE     31
CONECT      CAK    3 CAP  CAU  HAK
CONECT      CAP    3 CAK BRAD  CAI
CONECT     BRAD    1 CAP
CONECT      CAI    3 CAP  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAU    3 CAK  CAJ  CAO
CONECT      CAO    3 CAU  OAA  NAN
CONECT      OAA    1 CAO
CONECT      NAN    3 CAO  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAT  HAG
CONECT      CAT    3 CAG  CAL  CAS
CONECT      CAL    3 CAT  CAQ  HAL
CONECT      CAQ    3 CAL BRAE  CAR
CONECT     BRAE    1 CAQ
CONECT      CAR    3 CAQ  OAB  CAV
CONECT      OAB    2 CAR HOAB
CONECT      CAV    3 CAR BRAF  CAS
CONECT     BRAF    1 CAV
CONECT      CAS    3 CAT  CAV  OAC
CONECT      OAC    2 CAS HOAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    3BE             31
HETNAM     3BE 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy
HETNAM   2 3BE lidene]benzohydrazide
FORMUL      3BE    C14 H9 Br3 N2 O3

RESIDUE   3BF     75
CONECT      N2     3 C1'  C3   H2
CONECT      C4     3 N5   C3   H4
CONECT      N5     3 C4   C6   C5
CONECT      N8     3 C7   C9   H8
CONECT      C6     3 N5   C7   N6
CONECT      C7     3 N8   C6   O7
CONECT      C9     3 N8   C10  C13
CONECT      C10    3 C9   N11  H10
CONECT      C11    4 N11 H111 H112 H113
CONECT      O1'    1 C1'
CONECT      C1'    3 N2   O1'  C1
CONECT      C1     4 C1' H102 H101 H103
CONECT      C3     3 N2   C4   N6
CONECT      C5     4 N5   H53  H51  H52
CONECT      N6     2 C6   C3
CONECT      O7     1 C7
CONECT      N11    3 C10  C11  C12
CONECT      C13    3 C9   C12  H13
CONECT      C12    3 N11  C13  C14
CONECT      C14    3 C12  O12  N14
CONECT      O12    1 C14
CONECT      N14    3 C14  C15  H14
CONECT      C15    3 N14  S16  N19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C20  C18
CONECT      C20    4 C17  C21  C28  H20
CONECT      C21    4 C20 H212 H211 H213
CONECT      C28    4 C20 H283 H281 H282
CONECT      N19    2 C15  C18
CONECT      C18    3 C17  N19  C22
CONECT      C22    3 C18  O22  N22
CONECT      O22    1 C22
CONECT      N22    3 C22  C23  H22
CONECT      C23    4 N22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    4 C25  C29  C27  H26
CONECT      C29    4 N26 H291 H293 H292
CONECT      C27    4 N26 H273 H272 H271
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H102    1 C1
CONECT     H101    1 C1
CONECT     H103    1 C1
CONECT      H53    1 C5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H283    1 C28
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H22    1 N22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H26    1 N26
END   
HET    3BF             75
HETSYN     3BF 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-y
HETSYN   2 3BF l]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amin
HETSYN   3 3BF o)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N
HETSYN   4 3BF -dimethylpropan-1-aminium
HETNAM     3BF thiazotropsin B
FORMUL      3BF    C25 H36 N9 O4 S1 1+

RESIDUE   3BG     69
CONECT      C1     3 C2   C6   O9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O11
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   O7
CONECT      C13    3 C18  N14  O11
CONECT      C15    3 N30  N16  N14
CONECT      C17    3 C18  N16  N19
CONECT      C18    3 C13  C17  H3
CONECT      O38    1 C36
CONECT      C36    3 O38  C37  N33
CONECT      C37    4 C36  H4   H5   H6
CONECT      N33    3 C36  C34  C32
CONECT      C34    4 N33  C35  H7   H8
CONECT      C35    4 C34  N30  H9   H10
CONECT      N30    3 C15  C35  C31
CONECT      C31    4 N30  C32  H11  H12
CONECT      C32    4 N33  C31  H13  H14
CONECT      N16    2 C15  C17
CONECT      N19    3 C17  C20  H15
CONECT      C20    4 N19  C21  H16  H17
CONECT      C21    3 C20  N22  N25
CONECT      N22    3 C21  C23  H18
CONECT      C23    3 N22  C26  C24
CONECT      C26    3 C23  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C24  H22
CONECT      C24    3 C23  C29  N25
CONECT      N25    2 C21  C24
CONECT      N14    2 C13  C15
CONECT      O11    2 C3   C13
CONECT      CL1    4 C4   H24  H25  H26
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   H27  H28  H29
CONECT      O9     2 C1   C10
CONECT      C10    4 O9   H30  H31  H32
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C18
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C35
CONECT      H10    1 C35
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 N19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N22
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H24    1 CL1
CONECT      H25    1 CL1
CONECT      H26    1 CL1
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C10
END   
HET    3BG             69
HETNAM     3BG 1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dime
HETNAM   2 3BG thoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)eth
HETNAM   3 3BG anone
FORMUL      3BG    C27 H31 N7 O4

RESIDUE   3BH     34
CONECT      O15    2 C8  HO15
CONECT      C8     4 O15  C14  C3   H8
CONECT      C14    4 C8   O19  C13  H14
CONECT      O19    2 C14 HO19
CONECT      C13    4 C14  C18  O7   H13
CONECT      C18    4 C13  O20  H18 H18A
CONECT      O20    2 C18 HO20
CONECT      O7     2 C13  C3
CONECT      C3     4 C8   O7   N1   H3
CONECT      N1     3 C3   C2   C4
CONECT      C2     3 N1   N6   C5
CONECT      N6     2 C2   C12
CONECT      C12    3 N6   N16  H12
CONECT      N16    2 C12  C11
CONECT      C11    3 N16  N17  C5
CONECT      N17    3 C11 HN17 HN1A
CONECT      C5     3 C2   C11  N9
CONECT      N9     2 C5   C4
CONECT      C4     3 N1   N9   N10
CONECT      N10    3 C4  HN10 HN1B
CONECT     HO15    1 O15
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO20    1 O20
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN10    1 N10
CONECT     HN1B    1 N10
END   
HET    3BH             34
HETSYN     3BH 8-aminoadenosine
HETNAM     3BH (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethy
HETNAM   2 3BH l)oxolane-3,4-diol
FORMUL      3BH    C10 H14 N6 O4

RESIDUE   3BI     74
CONECT      N1     3 C    HN1 HN1A
CONECT      C2     3 N4   C5   C1
CONECT      N3     3 C1   HN3 HN3A
CONECT      C4     3 N5   C3   H4
CONECT      N5     2 C4   C5
CONECT      C6     4 N6   C3   H6   H6A
CONECT      C7     4 N6   H7   H7A  H7B
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  N6
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C14    3 O    N7   C8
CONECT      C15    4 C16  C17  N7   H15
CONECT      C16    3 C15  O1   O2
CONECT      C      3 N1   N    N2
CONECT      O      1 C14
CONECT      N      2 C    C5
CONECT      O1     2 C16  H29
CONECT      O2     1 C16
CONECT      O8     1 P
CONECT      P      4 O8   O7   C19  C18
CONECT      O7     2 P    H28
CONECT      C19    4 P    C20  H19 H19A
CONECT      C20    4 C19  C24  C21  H20
CONECT      C24    3 C20  O6   O5
CONECT      O6     1 C24
CONECT      O5     2 C24  H30
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  O4   O3
CONECT      O4     2 C23  H27
CONECT      O3     1 C23
CONECT      C18    4 P    C17  H18 H18A
CONECT      C17    4 C15  C18  H17 H17A
CONECT      N7     3 C14  C15  HN7
CONECT      C8     3 C9   C13  C14
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C6   C7   C11
CONECT      C3     3 C4   C6   N4
CONECT      N4     2 C2   C3
CONECT      C5     3 C2   N5   N
CONECT      C1     3 C2   N3   N2
CONECT      N2     2 C    C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H27    1 O4
xxCONECT      H28    1 O7
CONECT      H29    1 O1
CONECT      H30    1 O5
CONECT      H7B    1 C7
END   
HET    3BI             74
HETNAM     3BI (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteri
HETNAM   2 3BI din-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}pro
HETNAM   3 3BI pyl](hydroxy)phosphoryl]methyl}pentanedioic acid
FORMUL      3BI    C25 H31 N8 O9 P1

RESIDUE   3BJ     52
CONECT      C1     3 C6   N7   C2
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      N7     3 C1   C8   H5
CONECT      C8     3 N7   C10  N9
CONECT      C12    3 N17  N13  N11
CONECT      C14    3 N13  N18  N15
CONECT      C16    3 N24  N17  N15
CONECT      C19    4 C20  N18  H6   H7
CONECT      C10    4 C8   N11  H8   H9
CONECT      C20    4 C19  O21  H10  H11
CONECT      C22    4 C23  O21  H12  H13
CONECT      C23    4 C22  N18  H14  H15
CONECT      C25    3 C26  C30  N24
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C27  C29  CL1
CONECT      CL2    1 C30
CONECT      C30    3 C25  CL2  C29
CONECT      C29    3 C28  C30  H18
CONECT      CL1    1 C28
CONECT      N24    3 C16  C25  H19
CONECT      N17    2 C12  C16
CONECT      N13    2 C12  C14
CONECT      N18    3 C14  C19  C23
CONECT      O21    2 C20  C22
CONECT      N15    2 C14  C16
CONECT      N11    3 C12  C10  H20
CONECT      C2     3 C1   C3   N9
CONECT      N9     2 C8   C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 N24
CONECT      H20    1 N11
END   
HET    3BJ             52
HETNAM     3BJ N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-
HETNAM   2 3BJ 6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
FORMUL      3BJ    C21 H20 Cl2 N8 O1

RESIDUE   3BK     47
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C18 CL28  C20
CONECT     CL28    1 C19
CONECT      C20    3 C19 CL29  C21
CONECT     CL29    1 C20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C18  C22  C16
CONECT      C16    4 C17  N15  H16 H16A
CONECT      N15    3 C16  C6  HN15
CONECT      C6     3 N15  N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C4   C9
CONECT      C4     3 C8   N27  N1
CONECT      N27    3 C4  HN27 HN2A
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N5
CONECT      N5     3 C6   C9   C10
CONECT      C10    4 N5   O11  C14  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C23  C13  H12
CONECT      C23    4 C12  O26  H23 H23A
CONECT      O26    2 C23 HO26
CONECT      C13    4 C12  O25  C14  H13
CONECT      O25    2 C13 HO25
CONECT      C14    4 C10  C13  O24  H14
CONECT      O24    2 C14 HO24
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN15    1 N15
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO26    1 O26
CONECT      H13    1 C13
CONECT     HO25    1 O25
CONECT      H14    1 C14
CONECT     HO24    1 O24
END   
HET    3BK             47
HETSYN     3BK 8-[(3,4-dichlorobenzyl)amino]adenosine
HETNAM     3BK (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methyla
HETNAM   2 3BK mino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
FORMUL      3BK    C17 H18 Cl2 N6 O4

RESIDUE   3BL     69
CONECT      C1     3 C2   C    C12
CONECT      O1     1 C24
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C24    3 O1   C23  H4
CONECT      C23    4 C24  C25  N1   H5
CONECT      C25    4 C23  C26  H6   H7
CONECT      C26    3 C25  N3   C27
CONECT      N3     3 C26  C28  H8
CONECT      C28    3 N3   N2   H9
CONECT      N2     2 C28  C27
CONECT      C27    3 C26  N2   H11
CONECT      N1     3 C23  C22  H12
CONECT      C22    4 N1   C21  H14  H15
CONECT      C21    4 C22  C20  N    H16
CONECT      C20    4 C21  C19  H17  H18
CONECT      C19    4 C20  C18  C14  H19
CONECT      C18    4 C19  C17  H20  H21
CONECT      C17    4 C18  C16  H22  H23
CONECT      C16    4 C17  C15  H24  H25
CONECT      C15    4 C16  C14  H26  H27
CONECT      C14    4 C19  C15  C13  H28
CONECT      C13    4 C14  N    H29  H30
CONECT      N      3 C21  C13  C
CONECT      C      3 C1   N    O
CONECT      O      1 C
CONECT      C12    3 C1   C11  H31
CONECT      C11    3 C4   C12  H32
CONECT      C10    3 C5   C9   H33
CONECT      C9     3 C10  C8   H34
CONECT      C8     3 C9   C7   H35
CONECT      C7     3 C6   C8   H36
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 N3
CONECT      H9     1 C28
CONECT      H11    1 C27
CONECT      H12    1 N1
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C14
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C12
CONECT      H32    1 C11
CONECT      H33    1 C10
CONECT      H34    1 C9
CONECT      H35    1 C8
CONECT      H36    1 C7
END   
HET    3BL             69
HETNAM     3BL (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahyd
HETNAM   2 3BL roisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)pr
HETNAM   3 3BL opanal
FORMUL      3BL    C29 H34 N4 O2

RESIDUE   3BM     40
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  I23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05 CL24
CONECT      N07    3 C01  C08 HN07
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  F26
CONECT      C13    3 C08  C12  F25
CONECT      C14    3 C09  N15  O16
CONECT      N15    3 C14  O17 HN15
CONECT      O16    1 C14
CONECT      O17    2 N15  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  O22  H20 H20A
CONECT      O21    2 C19 HO21
CONECT      O22    2 C20 HO22
CONECT      I23    1 C04
CONECT     CL24    1 C06
CONECT      F25    1 C13
CONECT      F26    1 C12
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     HN07    1 N07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
END   
HET    3BM             40
HETNAM     3BM 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxy
HETNAM   2 3BM propyl]oxy}-3,4-difluorobenzamide
FORMUL      3BM    C16 H14 Cl1 F2 I1 N2 O4

RESIDUE   3BN     71
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C1   C2   H31  H32
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C5   N2   C8   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O2   C9
CONECT      O2     1 C7
CONECT      O3     2 C5   HO3
CONECT      C8     4 C6   C29  H81  H82
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  O4   C22
CONECT      N3     3 C13  C16  S1
CONECT      O4     1 C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C17  C21
CONECT      S1     4 N3   C23  O5   O6
CONECT      C23    4 S1  H231 H232 H233
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C24  C28
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3BN             71
HETNAM     3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HY
HETNAM   2 3BN DROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
FORMUL      3BN    C29 H33 N3 O5 S1

RESIDUE   3BO     20
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  C08  C10
CONECT      C08    3 C07  N09  H5
CONECT      N09    3 C04  C08  H6
CONECT      C10    4 C07  C11  H7   H8
CONECT      C11    2 C10  N12
CONECT      N12    1 C11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 N09
CONECT      H7     1 C10
CONECT      H8     1 C10
END   
HET    3BO             20
HETNAM     3BO 1H-indol-3-ylacetonitrile
FORMUL      3BO    C10 H8 N2

RESIDUE   3BP     78
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H1
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C20  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C7  H11A H12A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     3 C26 HN21 HN22
CONECT      C11    3 C7   C6   H11
CONECT      C7     3 C1   C11  C3
CONECT      C3     3 C7   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C13    3 C4   C6   C21
CONECT      C6     3 C11  C13  H6
CONECT      C12    3 C10  C29  H12
CONECT      C10    3 C12  C21  H10
CONECT      C21    3 C13  C10  C27
CONECT      C27    3 C21  C14  H27
CONECT      C14    3 C27  C29  H14
CONECT      C29    3 C12  C14  H29
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H1     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H27    1 C27
CONECT      H14    1 C14
CONECT      H29    1 C29
END   
HET    3BP             78
HETNAM     3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO
HETNAM   2 3BP )-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAM
HETNAM   3 3BP IDE)
FORMUL      3BP    C30 H36 N6 O5 S1

RESIDUE   3BQ     50
CONECT      O      1 C4
CONECT      C4     3 O    N2   N1
CONECT      N2     3 C4   C5   H1
CONECT      C5     3 N2   C13  C6
CONECT      C13    3 C5   C12  H2
CONECT      C12    3 C13  C11  C8
CONECT      C11    3 C12  C10  H3
CONECT      C10    3 C11  N3   H4
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   C8   H5
CONECT      C8     3 C12  C9   C7
CONECT      C7     3 C8   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      N1     3 C4   C3   H8
CONECT      C3     4 N1   C2   H9   H10
CONECT      C2     4 C3   C1   H11  H12
CONECT      C1     4 C2   C    C18  C14
CONECT      C      4 C1   N    H13  H14
CONECT      N      3 C    H15  H16
CONECT      C18    4 C1   C17  H18  H19
CONECT      C17    4 C18  C16  H20  H21
CONECT      C16    4 C17  C15  H22  H23
CONECT      C15    4 C16  C14  H24  H25
CONECT      C14    4 C1   C15  H26  H27
CONECT      H1     1 N2
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 N1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 N
CONECT      H16    1 N
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C14
CONECT      H27    1 C14
END   
HET    3BQ             50
HETNAM     3BQ 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-
HETNAM   2 3BQ ylurea
FORMUL      3BQ    C19 H26 N4 O1

RESIDUE   3BR     11
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    3BR             11
HETNAM     3BR 1-BROMOPROPANE
FORMUL      3BR    C3 H7 Br1

RESIDUE   3BS     51
CONECT      CAQ    4 CAR  CAP  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  CAH  NAX
CONECT      CAS    4 CAR  HAS HASA HASB
CONECT      CAH    4 CAR  HAH HAHA HAHB
CONECT      NAX    3 CAR  OAY  CAW
CONECT      OAY    2 NAX HOAY
CONECT      CAW    4 NAX  CAV  CAZ  CAU
CONECT      CAV    4 CAW  HAV HAVA HAVB
CONECT      CAZ    4 CAW  HAZ HAZA HAZB
CONECT      CAU    4 CAW  CAP  HAU HAUA
CONECT      CAP    4 CAQ  CAU  NAO  HAP
CONECT      NAO    3 CAP  CAN HNAO
CONECT      CAN    3 NAO  SAT  NAM
CONECT      SAT    1 CAN
CONECT      NAM    3 CAN  CAL HNAM
CONECT      CAL    3 NAM  CAF  CAK
CONECT      CAF    3 CAL  CAE CLAG
CONECT      CAE    3 CAF  CAD  HAE
CONECT     CLAG    1 CAF
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAD  HAJ
CONECT      CAD    3 CAE  CAJ  SAC
CONECT      SAC    4 CAD  OAI  OAA  NAB
CONECT      OAI    1 SAC
CONECT      OAA    1 SAC
CONECT      NAB    3 SAC HNAB HNAA
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT     HOAY    1 OAY
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAP    1 CAP
CONECT     HNAO    1 NAO
CONECT     HNAM    1 NAM
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
END   
HET    3BS             51
HETSYN     3BS (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2
HETSYN   2 3BS ,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
HETNAM     3BS 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-
HETNAM   2 3BS yl)carbamothioyl]amino}benzenesulfonamide
FORMUL      3BS    C16 H25 Cl1 N4 O3 S2

RESIDUE   3BT     36
CONECT      CA     4 CB   S   HCA1 HCA2
CONECT      CB     4 CA   C1  HCB1 HCB2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     2 C   HN21
CONECT      C      3 N1   N2   S
CONECT      S      2 CA   C
CONECT      C3     3 C2   C4   CD
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 CB   C2   C6
CONECT      C6     3 C1   C5   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C3   C5   H41
CONECT      CC     4 CD   S'  HCC1 HCC2
CONECT      CD     4 C3   CC  HCD1 HCD2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      N2'    2 C'  HN2'
CONECT      C'     3 N1'  N2'  S'
CONECT      S'     2 CC   C'
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN2'    1 N2'
END   
HET    3BT             36
HETSYN     3BT S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
HETNAM     3BT 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-
HETNAM   2 3BT ISOTHIOUREA
FORMUL      3BT    C12 H18 N4 S2

RESIDUE   3BU     24
CONECT      C6     4 O6   C5   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   H1
CONECT      O1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
END   
HET    3BU             24
HETNAM     3BU L-allose
FORMUL      3BU    C6 H12 O6

RESIDUE   3BV    113
CONECT      C8     3 O9   C7   N10
CONECT      O9     1 C8
CONECT      C7     4 C8   N4   H5   H6
CONECT      N4     3 C7   C5   C3
CONECT      O1     2 C6   C2
CONECT      C5     4 N4   C6   H1   H2
CONECT      C3     4 N4   C2   H16  H17
CONECT      C6     4 O1   C5   H3   H4
CONECT      C2     4 O1   C3   H18  H19
CONECT      N10    3 C8   C11  H21
CONECT      C11    4 N10  C20  C12  H22
CONECT      C20    3 C11  O21  N22
CONECT      O21    1 C20
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H25
CONECT      C15    3 C14  C16  H9
CONECT      C18    3 C19  C17  H26
CONECT      C16    3 C15  C17  H27
CONECT      C17    3 C18  C16  H10
CONECT      N22    3 C20  C23  H28
CONECT      C23    4 N22  C28  C24  H29
CONECT      C28    3 C23  O29  N30
CONECT      O29    1 C28
CONECT      C24    4 C23  C25  H11  H12
CONECT      C25    4 C24  C26  C27  H30
CONECT      C26    4 C25  H13  H14  H15
CONECT      C27    4 C25  H31  H32  H33
CONECT      N30    3 C28  C31  H34
CONECT      C31    4 N30  C39  C32  H35
CONECT      C39    3 C31  O40  N41
CONECT      O40    1 C39
CONECT      C32    4 C31  C33  H36  H37
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H42
CONECT      C38    3 C33  C37  H38
CONECT      C35    3 C34  C36  H41
CONECT      C37    3 C38  C36  H39
CONECT      C36    3 C35  C37  H40
CONECT      N41    3 C39  C42  H43
CONECT      C42    4 N41  C43  C47  H44
CONECT      C43    4 C42  C44  H45  H46
CONECT      C44    4 C43  C45  C46  H47
CONECT      C45    4 C44  H48  H49  H50
CONECT      C46    4 C44  H51  H52  H53
CONECT      C47    4 C42  C51  O48  H54
CONECT      C51    4 C47  C58  C59  H56
CONECT      C58    4 C51  H57  H58  H59
CONECT      C59    4 C51  O60  H60  H61
CONECT      O60    2 C59  H62
CONECT      O48    2 C47  H55
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H21    1 N10
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H25    1 C19
CONECT      H9     1 C15
CONECT      H26    1 C18
CONECT      H27    1 C16
CONECT      H10    1 C17
CONECT      H28    1 N22
CONECT      H29    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H30    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 N30
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H42    1 C34
CONECT      H38    1 C38
CONECT      H41    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C36
CONECT      H43    1 N41
CONECT      H44    1 C42
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 C44
CONECT      H48    1 C45
CONECT      H49    1 C45
CONECT      H50    1 C45
CONECT      H51    1 C46
CONECT      H52    1 C46
CONECT      H53    1 C46
CONECT      H54    1 C47
CONECT      H56    1 C51
CONECT      H57    1 C58
CONECT      H58    1 C58
CONECT      H59    1 C58
CONECT      H60    1 C59
CONECT      H61    1 C59
CONECT      H62    1 O60
CONECT      H55    1 O48
END   
HET    3BV            113
HETSYN     3BV CARFILZOMIB, bound form
HETNAM     3BV N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoy
HETNAM   2 3BV l}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylhep
HETNAM   3 3BV tan-4-yl]-L-phenylalaninamide
FORMUL      3BV    C40 H61 N5 O7

RESIDUE   3BW     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S15
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C8   C12  H6
CONECT      C16    4 C17  S15  H7   H8
CONECT      C19    4 C18  O20  H9   H10
CONECT      C21    4 C22  O20  H11  H12
CONECT      C22    4 C21  C17  H13  H14
CONECT      N25    3 C23  O26  H15
CONECT      C5     3 C4   C6   H16
CONECT      C4     3 C3   C5   H17
CONECT      C6     3 C1   C5   O7
CONECT      C23    3 N25  C17  O24
CONECT      C18    4 C19  C17  H18  H19
CONECT      C17    4 C16  C22  C23  C18
CONECT      O24    1 C23
CONECT      O20    2 C19  C21
CONECT      O26    2 N25  H20
CONECT      O7     2 C8   C6
CONECT      S15    2 C3   C16
CONECT      CL1    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 N25
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 O26
END   
HET    3BW             46
HETNAM     3BW 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydro
HETNAM   2 3BW xytetrahydro-2H-pyran-4-carboxamide
FORMUL      3BW    C19 H20 Cl1 N1 O4 S1

RESIDUE   3BX     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C14  C4
CONECT      C7     4 C6   N8   H3   H4
CONECT      C9     4 C10  N8   H5   H6
CONECT      C10    4 C9   O11  H7   H8
CONECT      C12    4 C13  O11  H9   H10
CONECT      C13    4 C12  N8   H11  H12
CONECT      C14    2 C3   C15
CONECT      C15    2 C14  C16
CONECT      C16    3 C15  C21  C17
CONECT      C19    3 C20  C18  O22
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  H14
CONECT      C24    4 C30  C25  C29  C23
CONECT      C30    3 C24  N32  O31
CONECT      C4     3 C3   C5   H15
CONECT      C17    3 C16  C18  H16
CONECT      C5     3 C4   C6   H17
CONECT      C18    3 C19  C17  H18
CONECT      C6     3 C1   C7   C5
CONECT      C25    4 C24  C26  H19  H20
CONECT      C29    4 C24  C28  H21  H22
CONECT      C26    4 C25  O27  H23  H24
CONECT      C28    4 C29  O27  H25  H26
CONECT      C23    4 C24  O22  H27  H28
CONECT      N8     3 C7   C9   C13
CONECT      N32    3 C30  O33  H30
CONECT      O31    1 C30
CONECT      O27    2 C26  C28
CONECT      O11    2 C10  C12
CONECT      O33    2 N32  H31
CONECT      O22    2 C19  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C4
CONECT      H16    1 C17
CONECT      H17    1 C5
CONECT      H18    1 C18
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H30    1 N32
CONECT      H31    1 O33
END   
HET    3BX             63
HETNAM     3BX N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethyny
HETNAM   2 3BX l}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide
FORMUL      3BX    C26 H30 N2 O5

RESIDUE   3BY     20
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     4 CB   CD   HG3  HG2
CONECT      CD     4 CG   N    HD3  HD2
CONECT      N      3 CA   CD   CN
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
END   
HET    3BY             20
HETNAM     3BY 1-methyl-L-proline
FORMUL      3BY    C6 H11 N1 O2

RESIDUE   3BZ     15
CONECT      CL3    1 C3
CONECT      C3     3 CL3  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O2   O1
CONECT      O2     1 C
CONECT      O1     2 C    H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 O1
END   
HET    3BZ             15
HETNAM     3BZ 3-chlorobenzoate
FORMUL      3BZ    C7 H5 Cl1 O2

RESIDUE   3C0     47
CONECT      C10    4 C03  O11  H1   H2
CONECT      C13    4 C14  C23  O12  H3
CONECT      C15    4 N19  C14  C16  H4
CONECT      C17    4 C22  C16  O18  H5
CONECT      C20    4 N19  H6   H7   H8
CONECT      C21    4 N19  H9   H10  H11
CONECT      C22    4 C17  N19  C23  H12
CONECT      N19    4 C15  C20  C21  C22
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    4 C15  C17  O18  H15
CONECT      O18    2 C17  C16
CONECT      C23    4 C13  C22  H16  H17
CONECT      O12    2 C13  C02
CONECT      C02    3 O12  O01  C03
CONECT      O01    1 C02
CONECT      C03    4 C10  C02  C04  H18
CONECT      O11    2 C10  H19
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H20
CONECT      C06    3 C05  C07  H21
CONECT      C07    3 C06  C08  H22
CONECT      C08    3 C07  C09  H23
CONECT      C09    3 C04  C08  H24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C03
CONECT      H19    1 O11
CONECT      H20    1 C05
CONECT      H21    1 C06
CONECT      H22    1 C07
CONECT      H23    1 C08
CONECT      H24    1 C09
END   
HET    3C0             47
HETSYN     3C0 (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]o
HETSYN   2 3C0 xy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]no
HETSYN   3 3C0 nane
HETNAM     3C0 N-methyl scopolamine
FORMUL      3C0    C18 H24 N1 O4 1+

RESIDUE   3C1     25
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   C2
CONECT      O1     1 S1
CONECT      C2     3 N1   C3   H2
CONECT      N2     3 C5   S1   H3
CONECT      O2     1 S1
CONECT      C3     3 C2   C6   H4
CONECT      N3     3 C5   C6   C7
CONECT      C4     3 C1   C6   S1
CONECT      C5     4 N2   N3   H5   H6
CONECT      C6     3 C3   N3   C4
CONECT      C7     4 N3   C8   H7   H8
CONECT      C8     4 C7   H9   H10  H11
CONECT      S1     4 O1   N2   O2   C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
END   
HET    3C1             25
HETNAM     3C1 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 
HETNAM   2 3C1 1,1-dioxide
FORMUL      3C1    C8 H11 N3 O2 S1

RESIDUE   3C2     25
CONECT      CAH    4 NAJ  NAM HAH1 HAH2
CONECT      NAJ    3 CAH  SAN HAJ1
CONECT      SAN    4 NAJ  OAB  OAC  CAL
CONECT      OAB    1 SAN
CONECT      OAC    1 SAN
CONECT      CAL    3 SAN  NAI  CAK
CONECT      NAI    2 CAL  CAE
CONECT      CAE    3 NAI  CAD HAE1
CONECT      CAD    3 CAE  CAF HAD1
CONECT      CAF    3 CAD  CAK HAF1
CONECT      CAK    3 CAL  CAF  NAM
CONECT      NAM    3 CAH  CAK  CAG
CONECT      CAG    4 NAM  CAA HAG1 HAG2
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAJ1    1 NAJ
CONECT     HAE1    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    3C2             25
HETNAM     3C2 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 
HETNAM   2 3C2 1,1-dioxide
FORMUL      3C2    C8 H11 N3 O2 S1

RESIDUE   3C3     35
CONECT      N16    3 C8  H161 H162
CONECT      C8     3 N16  N10  C4
CONECT      N10    3 C8   O14  H10
CONECT      O14    2 N10  N12
CONECT      N12    3 O14  C4   H12
CONECT      C4     3 C8   N12  C1
CONECT      C1     3 C4   N3   N7
CONECT      N3     2 C1   C2
CONECT      N7     3 C1   C18  N5
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      N5     2 N7   C2
CONECT      C2     3 N3   N5   C6
CONECT      C6     3 C2   N13  C9
CONECT      N13    3 C6   O15  H13
CONECT      O15    2 N13  N11
CONECT      N11    3 O15  C9   H11
CONECT      C9     3 C6   N11  N17
CONECT      N17    3 C9  H171 H172
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H13    1 N13
CONECT      H11    1 N11
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    3C3             35
HETNAM     3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYD
HETNAM   2 3C3 RO-1,2,5-OXADIAZOL-3-AMINE)
FORMUL      3C3    C9 H15 N9 O2

RESIDUE   3C4     19
CONECT      O2     1 C
CONECT      C      3 O2   O1   CG
CONECT      O1     2 C    HO1
CONECT      CG     4 C    CA   HG1  HG2
CONECT      CA     3 CG   CD2  CD1
CONECT      CD2    3 CA   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HOH
CONECT      CL     1 CE1
CONECT      CE1    3 CZ   CL   CD1
CONECT      CD1    3 CA   CE1  HD1
CONECT      HO1    1 O1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
END   
HET    3C4             19
HETNAM     3C4 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID
FORMUL      3C4    C8 H7 Cl1 O3

RESIDUE   3C5     29
CONECT      C10    3 C08  C15  C11
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    4 N02  C04  H6   H7
CONECT      C04    3 C03  C09  C05
CONECT      C09    3 C04  C08  H8
CONECT      C08    3 C10  C09  C07
CONECT      C07    3 C08  C06  H9
CONECT      C06    3 C07  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C15    3 C10  N14  H12
CONECT      N14    2 C15  C13
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C09
CONECT      H9     1 C07
CONECT      H10    1 C06
CONECT      H11    1 C05
CONECT      H12    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C11
END   
HET    3C5             29
HETNAM     3C5 N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine
FORMUL      3C5    C13 H14 N2

RESIDUE   3C6     46
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  NAD  H3
CONECT      NAD    2 CAC  CAE
CONECT      CAE    3 NAD  CAF  H4
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    3 CAG  CAI  H5
CONECT      CAI    3 CAH  CAJ  H6
CONECT      CAL    3 CAG  CAK  H7
CONECT      CAK    3 CAL  CAJ  H8
CONECT      CAJ    3 CAI  CAK  CAM
CONECT      CAM    3 CAJ  OAX  N
CONECT      OAX    1 CAM
CONECT      N      3 CAM  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   O    NAW
CONECT      O      1 C
CONECT      NAW    3 C    H11  H12
CONECT      CB     4 CA   CG   H13  H14
CONECT      CG     4 CB   CD   H15  H16
CONECT      CD     4 CG   CE   H17  H18
CONECT      CE     4 CD   NZ   H19  H20
CONECT      NZ     3 CE   H21  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAL
CONECT      H8     1 CAK
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 NAW
CONECT      H12    1 NAW
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CG
CONECT      H16    1 CG
CONECT      H17    1 CD
CONECT      H18    1 CD
CONECT      H19    1 CE
CONECT      H20    1 CE
CONECT      H21    1 NZ
CONECT      H22    1 NZ
END   
HET    3C6             46
HETNAM     3C6 N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide
FORMUL      3C6    C18 H22 N4 O2

RESIDUE   3C7     24
CONECT      C12    4 C08  S13 H122 H121
CONECT      O11    2 C09  H1
CONECT      C09    3 O11  O10  C08
CONECT      O10    1 C09
CONECT      C08    4 C12  C09  N07  H08
CONECT      N07    3 C08  C03  C06
CONECT      C03    4 N07  C02  S04  H03
CONECT      C02    4 C03  S01 H021 H022
CONECT      S01    2 C02 HS01
CONECT      S13    2 C12  C06
CONECT      C06    4 N07  S13  C05  H06
CONECT      C05    4 C06  S04 H052 H051
CONECT      S04    2 C03  C05
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H1     1 O11
CONECT      H08    1 C08
CONECT      H03    1 C03
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     HS01    1 S01
CONECT      H06    1 C06
CONECT     H052    1 C05
CONECT     H051    1 C05
END   
HET    3C7             24
HETNAM     3C7 (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4
HETNAM   2 3C7 ,3-b][1,3]thiazole-3-carboxylic acid
FORMUL      3C7    C7 H11 N1 O2 S3

RESIDUE   3C8     42
CONECT      C14    3 N12  C15  N19
CONECT      C11    4 C10  N12  H1   H2
CONECT      C7     3 C8   C2   N6
CONECT      C8     4 C7   C9   C13  H3
CONECT      C9     4 C8   C10  H4   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C13    4 C8   N12  H9   H10
CONECT      C3     3 C2   N4   H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     3 C7   C3   C1
CONECT      N4     3 C3   N6   H5
CONECT      N6     2 C7   N4
CONECT      N12    3 C14  C11  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N23
CONECT      C18    3 C17  N19  C20
CONECT      N19    2 C14  C18
CONECT      C20    3 C18  N21  N24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  H17
CONECT      N23    2 C17  C22
CONECT      N24    3 C20  H18  H19
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H5     1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C22
CONECT      H18    1 N24
CONECT      H19    1 N24
END   
HET    3C8             42
HETNAM     3C8 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyri
HETNAM   2 3C8 do[3,2-d]pyrimidin-4-amine
FORMUL      3C8    C16 H19 N7

RESIDUE   3C9     50
CONECT      S1     4 N2   O14  O15  C20
CONECT      N2     3 S1   C10  C21
CONECT      C3     3 N4   N13  O17
CONECT      N4     3 C3   C7   H1
CONECT      N5     2 C7   C8
CONECT      C6     3 C8   N9   N11
CONECT      C7     3 N4   N5   C19
CONECT      C8     3 N5   C6   C12
CONECT      N9     2 C6   C19
CONECT      C10    4 N2   C18  H2   H3
CONECT      N11    3 C6   C16  H4
CONECT      C12    3 C8   C16  H5
CONECT      N13    3 C3   C18  H6
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C16    3 N11  C12  H7
CONECT      O17    1 C3
CONECT      C18    4 C10  N13  C23  H8
CONECT      C19    3 C7   N9   H9
CONECT      C20    4 S1   C24  H10  H11
CONECT      C21    4 N2   C22  H12  H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C23    4 C18  C22  H16  H17
CONECT      C24    4 C20  C25  C26  H18
CONECT      C25    4 C24  H19  H20  H21
CONECT      C26    4 C24  H22  H23  H24
CONECT      H1     1 N4
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 N11
CONECT      H5     1 C12
CONECT      H6     1 N13
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
END   
HET    3C9             50
HETNAM     3C9 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(
HETNAM   2 3C9 5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
FORMUL      3C9    C16 H24 N6 O3 S1

RESIDUE   3CA     26
CONECT      O1     1 C9
CONECT      C9     3 O1   O91  C8
CONECT      O91    2 C9   H91
CONECT      C8     3 C9   C10  C7
CONECT      C10    3 C8   O10  C11
CONECT      O10    2 C10  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C7   C3
CONECT      C7     3 C8   C13  H7
CONECT      C3     3 C13  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   CL   C5
CONECT      CL     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C2   C6   H1
CONECT      H91    1 O91
CONECT      H10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    3CA             26
HETNAM     3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACI
HETNAM   2 3CA D
FORMUL      3CA    C13 H8 Cl2 O3

RESIDUE   3CB     78
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H2
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C20  N5   N3
CONECT      N5     3 C2  HN51 HN52
CONECT      N3     2 C2   HN3
CONECT      C1     4 C4   C5   C3   H1
CONECT      C4     4 C1   C6   H41  H42
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C6     4 C4   H61  H62  H63
CONECT      C8     3 C9   C7   C13
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C10  C14
CONECT      C10    3 C12  C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C8   C11  H13
CONECT      N2     3 C26 HN21 HN22
CONECT      C14    3 C12  O2   O5
CONECT      O2     2 C14  HO2
CONECT      O5     1 C14
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H2     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    3CB             78
HETSYN     3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMO
HETSYN   2 3CB YL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-B
HETSYN   3 3CB ENZOIC ACID
HETNAM     3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(I
HETNAM   2 3CB MINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE
FORMUL      3CB    C27 H37 N7 O6 S1

RESIDUE   3CC     49
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     4 C5   C8   H91  H92
CONECT      S1     4 C2   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C8   C10  HN2
CONECT      C10    3 N2   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C11  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    3CC             49
HETNAM     3CC N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-
HETNAM   2 3CC propylpentanamide
FORMUL      3CC    C17 H26 N2 O3 S1

RESIDUE   3CD     73
CONECT      O1A    2 PA   H1A
CONECT      PA     4 O1A  O2A  O3   O5B
CONECT      O2A    1 PA
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   H2N
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  C3D  O4D  H4D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  HA
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  HB
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1N  H1D
CONECT      N1N    3 C1D  C6N  C2N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C5N    3 C6N  C4N  H5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C2N    3 N1N  C3N  HC
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N  CL1  H89  H8N
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  HD
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  HE
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O4B    2 C4B  C1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A  H66  H67
CONECT      CL1    1 C8N
CONECT      H89    1 C8N
xxCONECT      H1A    1 O1A
xxCONECT      H2N    1 O2N
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      HA     1 O3D
CONECT      H2D    1 C2D
CONECT      HB     1 O2D
CONECT      H1D    1 C1D
CONECT      H6N    1 C6N
CONECT      HC     1 C2N
CONECT      H5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H8N    1 C8N
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      HD     1 O3B
CONECT      H2B    1 C2B
CONECT      HE     1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT      H66    1 N6A
CONECT      H67    1 N6A
END   
HET    3CD             73
HETSYN     3CD 3-CAPAD
HETNAM     3CD 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE
FORMUL      3CD    C22 H28 Cl1 N6 O14 P2 1+

RESIDUE   3CE     14
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C3
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 CL1  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    3CE             14
HETNAM     3CE 3-chlorobenzene-1,2-diol
FORMUL      3CE    C6 H5 Cl1 O2

RESIDUE   3CF     24
CONECT      C      3 OXT  CA   O
CONECT      N      3 CA   HN   HNA
CONECT      OXT    2 C    HXT
CONECT      C1     2 N1   CE1
CONECT      N1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 C1   CZ   CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
END   
HET    3CF             24
HETNAM     3CF 3-cyano-L-phenylalanine
FORMUL      3CF    C10 H10 N2 O2

RESIDUE   3CG     24
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C6   H2
CONECT      C6     3 C7   C5   H3
CONECT      C4     3 C3   C5   SB
CONECT      C14    3 C1   C15  H4
CONECT      C1     3 C2   C14  H6
CONECT      C5     3 C6   C4   H8
CONECT      SB     4 C4   O9   O10  O11
CONECT      O9     1 SB
CONECT      O10    2 SB   H7
CONECT      O11    2 SB   H5
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H12
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C14
CONECT      H6     1 C1
CONECT      H8     1 C5
CONECT      H12    1 O17
CONECT      H7     1 O10
CONECT      H5     1 O11
END   
HET    3CG             24
HETNAM     3CG (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}p
HETNAM   2 3CG rop-2-enoic acid
FORMUL      3CG    C9 H9 O5 Sb1

RESIDUE   3CH     13
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C3     3 C4   C2   CL
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C6   C2   OH
CONECT      OH     2 C1   HO
CONECT      CL     1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT      HO     1 OH
END   
HET    3CH             13
HETNAM     3CH 3-CHLOROPHENOL
FORMUL      3CH    C6 H5 Cl1 O1

RESIDUE   3CJ     21
CONECT      C7     4 C6   H1   H2   H3
CONECT      C6     4 C7   C5   H4   H5
CONECT      C5     4 C6   C2   H6   H7
CONECT      C2     3 C5   C3   N1
CONECT      C3     3 C2   C4   H8
CONECT      N1     3 C2   C1   H9
CONECT      C1     3 N1   S1   N2
CONECT      S1     1 C1
CONECT      N2     3 C1   C4   H10
CONECT      C4     3 C3   N2   O1
CONECT      O1     1 C4
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H10    1 N2
CONECT      H9     1 N1
END   
HET    3CJ             21
HETNAM     3CJ 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
FORMUL      3CJ    C7 H10 N2 O1 S1

RESIDUE   3CK     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   H8
CONECT      O3     2 C3   H9
CONECT      O4     2 C4   H10
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      C1'    4 C2'  O1'  H12  H13
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H14
CONECT      C4'    4 C3'  C5'  O4'  H15
CONECT      C5'    4 C4'  C6'  O2'  H16
CONECT      C6'    4 C5'  O6'  H17  H18
CONECT      O1'    2 C1'  H19
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3'  H20
CONECT      O4'    2 C4'  H21
CONECT      O6'    2 C6'  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O2
CONECT      H9     1 O3
CONECT      H10    1 O4
CONECT      H11    1 O6
CONECT      H12    1 C1'
CONECT      H13    1 C1'
CONECT      H14    1 C3'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C6'
CONECT      H18    1 C6'
CONECT      H19    1 O1'
CONECT      H20    1 O3'
CONECT      H21    1 O4'
CONECT      H22    1 O6'
END   
HET    3CK             45
HETNAM     3CK beta-D-tagatofuranosyl alpha-D-glucopyranoside
FORMUL      3CK    C12 H22 O11

RESIDUE   3CL     12
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CL5  H41  H42
CONECT      CL5    1 C4
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    3CL             12
HETNAM     3CL 3-CHLOROPROPANOL
FORMUL      3CL    C3 H7 Cl1 O1

RESIDUE   3CM     70
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61 H62A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   C40
CONECT      O4     2 C4   HO4
CONECT      C10    4 C20  O10  O50  H10
CONECT      C20    4 C10  C30  O20  H20
CONECT      C30    4 C20  C40  O30  H30
CONECT      C40    4 O1   C30  C50  H40
CONECT      C50    4 C40  C60  O50  H50
CONECT      C60    4 C50  O60 H601 H602
CONECT      O10    2 C10  C11
CONECT      O20    2 C20 HO20
CONECT      O30    2 C30 HO30
CONECT      O50    2 C10  C50
CONECT      O60    2 C60 HO60
CONECT      C11    4 O10  C21 H111 H112
CONECT      C21    4 C11  C31 H211 H212
CONECT      C31    4 C21  C12 H311 H312
CONECT      C12    4 C31  C22  C62  H12
CONECT      C22    4 C12  C32  H6   H22
CONECT      C32    4 C22  C42  H7   H32
CONECT      C42    4 C32  C52 H421 H422
CONECT      C52    4 C42  C62  H8   H52
CONECT      C62    4 C12  C52  H9   H62
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H12    1 C12
CONECT      H6     1 C22
CONECT      H7     1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H8     1 C52
CONECT      H9     1 C62
CONECT      H50    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     HO60    1 O60
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H52    1 C52
CONECT      H62    1 C62
END   
HET    3CM             70
HETSYN     3CM CYMAL-3
HETNAM     3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL
HETNAM   2 3CM UCOPYRANOSIDE
FORMUL      3CM    C21 H38 O11

RESIDUE   3CN     13
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   ND   HC1  HC2
CONECT      ND     3 CC  HND1 HND2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT     HND1    1 ND
CONECT     HND2    1 ND
END   
HET    3CN             13
HETNAM     3CN 3-AMINOPROPANE
FORMUL      3CN    C3 H9 N1

RESIDUE   3CO      1
END   
HET    3CO              1
HETNAM     3CO COBALT (III) ION
FORMUL      3CO    Co1 3+

RESIDUE   3CP     96
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA  HB1  HB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      S      2 CP1  CS1
CONECT      CS1    4 S    CS2 HS11 HS12
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT      HB1    1 CPB
CONECT      HB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT      HN2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HN1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HOS5    1 OS5
END   
HET    3CP             96
HETNAM     3CP 3-CARBOXYPROPYL-COENZYME A
FORMUL      3CP    C25 H42 N7 O18 P3 S1

RESIDUE   3CQ     79
CONECT      N42    2 C43  C21
CONECT      C43    3 N42  C44  C20
CONECT      C44    3 C43  O45  O46
CONECT      O45    1 C44
CONECT      O46    2 C44  H1
CONECT      C1     2 C2   C13
CONECT      C2     2 C1   C29
CONECT      C3     3 C4   C9   H2
CONECT      C4     3 C3   C11  H3
CONECT      C5     3 C7   C8   H4
CONECT      C6     3 C10  C13  H5
CONECT      C7     3 C5   C14  H6
CONECT      C8     3 C5   C15  H7
CONECT      C9     3 C3   C17  H8
CONECT      C10    3 C6   C18  F47
CONECT      C11    3 C4   C19  H9
CONECT      C12    3 C18  C33  H10
CONECT      C13    3 C1   C6   C33
CONECT      C14    3 C7   C16  C23
CONECT      C15    3 C8   C16  C24
CONECT      C16    3 C14  C15  C25
CONECT      C17    3 C9   C19  N34
CONECT      C18    3 C10  C12  O39
CONECT      C19    3 C11  C17  S40
CONECT      C22    3 N34  N36  S40
CONECT      C23    3 C14  N36  O38
CONECT      C24    4 C15  C26  H11  H12
CONECT      C25    4 C16  N35  H13  H14
CONECT      C26    4 C24  N35  H15  H16
CONECT      C20    3 C43  C30  S41
CONECT      C21    3 N42  N35  S41
CONECT      C27    4 N37  H17  H18  H19
CONECT      C28    4 N37  H20  H21  H22
CONECT      C29    4 C2   N37  H23  H24
CONECT      C30    4 C20  C31  H25  H26
CONECT      C31    4 C30  C32  H27  H28
CONECT      C32    4 C31  O39  H29  H30
CONECT      C33    3 C12  C13  H31
CONECT      N34    2 C17  C22
CONECT      N36    3 C22  C23  H32
CONECT      N35    3 C25  C26  C21
CONECT      N37    3 C27  C28  C29
CONECT      O38    1 C23
CONECT      O39    2 C18  C32
CONECT      S40    2 C19  C22
CONECT      S41    2 C20  C21
CONECT      F47    1 C10
CONECT      H1     1 O46
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 N36
END   
HET    3CQ             79
HETNAM     3CQ 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoqui
HETNAM   2 3CQ nolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-y
HETNAM   3 3CQ l]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic ac
HETNAM   4 3CQ id
FORMUL      3CQ    C35 H32 F1 N5 O4 S2

RESIDUE   3CR     22
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  N05  C07
CONECT      N05    2 C04  O06
CONECT      O06    2 N05  H2
CONECT      C07    4 C04  C08  H3   H4
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C08  C12  H9
CONECT      H1     1 O01
CONECT      H2     1 O06
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
END   
HET    3CR             22
HETNAM     3CR (2E)-2-(hydroxyimino)-3-phenylpropanoic acid
FORMUL      3CR    C9 H9 N1 O3

RESIDUE   3CS     80
CONECT      C1     3 C2   C7   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N26
CONECT      C10    4 C9   O27 H101 H102
CONECT      C11    3 C12  C13  O27
CONECT      C12    3 C11  C16  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C12  C15  C28
CONECT      C19    3 C20  C18  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C24  H21
CONECT      C22    3 C24  C23  H22
CONECT      C24    3 C21  C22  I25
CONECT      N26    2 C9   C6
CONECT      C30    4 C33  C29 H301 H302
CONECT      C31    4 C33 H311 H312 H313
CONECT      C32    4 C33 H321 H322 H323
CONECT      C33    4 C30  C31  C32  C34
CONECT      C34    4 C33 H341 H342 H343
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   N26  C5
CONECT      N17    3 C15  C18  C36
CONECT      C18    4 C19  N17 H181 H182
CONECT      C23    3 C19  C22  H23
CONECT      I25    1 C24
CONECT      O27    2 C10  C11
CONECT      C28    3 C16  C29  C36
CONECT      C29    3 C30  C28  O35
CONECT      O35    1 C29
CONECT      C36    3 N17  C28  C37
CONECT      C37    4 C36  C40 H371 H372
CONECT      C38    4 C40 H381 H382 H383
CONECT      C39    4 C40 H391 H392 H393
CONECT      C40    4 C37  C38  C39  C41
CONECT      C41    3 C40  O42  O43
CONECT      O42    1 C41
CONECT      O43    2 C41 HO43
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H23    1 C23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     HO43    1 O43
END   
HET    3CS             80
HETNAM     3CS 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLI
HETNAM   2 3CS N-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACI
HETNAM   3 3CS D
FORMUL      3CS    C36 H37 I1 N2 O4

RESIDUE   3CT     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CL   CZ
CONECT      CL     1 CE2
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HXT    1 OXT
END   
HET    3CT             24
HETNAM     3CT 3-chloro-L-tyrosine
FORMUL      3CT    C9 H10 Cl1 N1 O3

RESIDUE   3CU     29
CONECT      O7     2 C7   H7
CONECT      C7     4 O7   C7A  C6   HA
CONECT      C7A    4 C7   C1   N4   H7A
CONECT      C1     4 C7A  O1   C2   H1
CONECT      O1     2 C1   HB
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HC
CONECT      C3     4 C2   C8   N4   H3
CONECT      C8     4 C3   O8  H8C1 H8C2
CONECT      O8     2 C8   H8
CONECT      N4     3 C7A  C3   C5
CONECT      C5     4 N4   C6  H5C1 H5C2
CONECT      C6     4 C7   C5   OXT  H6
CONECT      OXT    2 C6   HOT
CONECT      H7     1 O7
CONECT      HA     1 C7
CONECT      H7A    1 C7A
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HB     1 O1
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H8     1 O8
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HOT    1 OXT
END   
HET    3CU             29
HETSYN     3CU (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrr
HETSYN   2 3CU olizine-1,2,6,7-tetrol
HETNAM     3CU CASUARINE
FORMUL      3CU    C8 H15 N1 O5

RESIDUE   3CW     47
CONECT      C14    3 C13  C09 CL15
CONECT      C11    3 C10  C12  H1
CONECT      C10    3 C11  C09  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C14  C12 CL16
CONECT      C01    3 C06  C09  N02
CONECT      C03    3 C04  C24  N02
CONECT      C04    3 C03  N05  N07
CONECT      C06    3 C01  C08  N05
CONECT      C08    4 C06  H4   H5   H6
CONECT      C09    3 C14  C10  C01
CONECT      C17    4 C18  N07  H7   H8
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C18  C20  C22  N23
CONECT      C20    4 C19  C21  H11  H12
CONECT      C21    4 C20  N07  H13  H14
CONECT      C22    4 C19  H15  H16  H17
CONECT      C24    4 C03  O25  H18  H19
CONECT      N02    2 C01  C03
CONECT      N05    2 C04  C06
CONECT      N07    3 C04  C17  C21
CONECT      N23    3 C19  H20  H21
CONECT      O25    2 C24  H23
CONECT     CL15    1 C14
CONECT     CL16    1 C13
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 N23
CONECT      H21    1 N23
CONECT      H23    1 O25
END   
HET    3CW             47
HETNAM     3CW [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophen
HETNAM   2 3CW yl)-5-methylpyrazin-2-yl]methanol
FORMUL      3CW    C18 H22 Cl2 N4 O1

RESIDUE   3CX     34
CONECT      OAA    1 SAO
CONECT      OAB    1 SAO
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 SAO HOAD
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAH  HAF HAFA
CONECT      CAG    4 CAE  CAI  HAG HAGA
CONECT      CAH    4 CAF  CAN  HAH HAHA
CONECT      CAI    4 CAG  CAN  HAI HAIA
CONECT      CAJ    4 NAL  CAM  HAJ HAJA
CONECT      CAK    4 CAM  SAO  HAK HAKA
CONECT      NAL    3 CAJ  CAN HNAL
CONECT      CAM    4 OAC  CAJ  CAK  HAM
CONECT      CAN    4 CAH  CAI  NAL  HAN
CONECT      SAO    4 OAA  OAB  OAD  CAK
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    3CX             34
HETNAM     3CX (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac
HETNAM   2 3CX id
FORMUL      3CX    C9 H19 N1 O4 S1

RESIDUE   3CY     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   S1   H71  H72
CONECT      S1     2 C7   C8
CONECT      C8     4 S1   C9   H81  H82
CONECT      C9     3 C8   C10  O1
CONECT      C10    4 C9   N1   C11  H10
CONECT      O1     1 C9
CONECT      N1     3 C10  C13  HN1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     2 C12  HO3
CONECT      C13    3 N1   O4   C14
CONECT      O4     1 C13
CONECT      C21    3 N2   C16  C20
CONECT      N2     3 C21  C14  C25
CONECT      C14    4 C13  N2   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C21  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  C22
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  N3   H24
CONECT      C25    3 N2   C24  O5
CONECT      O5     1 C25
CONECT      N3     3 C24  C26  HN3
CONECT      C26    3 N3   C27  O6
CONECT      C27    4 C26  N4   C28  H27
CONECT      O6     1 C26
CONECT      N4     3 C27  C30  HN4
CONECT      C30    3 N4   C31  O9
CONECT      C31    4 C30 H311 H312 H313
CONECT      O9     1 C30
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  O8   O7
CONECT      O8     2 C29  HO8
CONECT      O7     1 C29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO8    1 O8
END   
HET    3CY             79
HETNAM     3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-O
HETNAM   2 3CY XO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CAR
HETNAM   3 3CY BONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
FORMUL      3CY    C31 H34 N4 O9 S1

RESIDUE   3CZ     56
CONECT      O3     1 N2
CONECT      N2     3 O3   O4   C5
CONECT      O4     1 N2
CONECT      C5     3 N2   C12  C13
CONECT      C12    3 C5   C14  H12
CONECT      C14    3 C12  C6   H14
CONECT      C13    3 C5   C15  H13
CONECT      C15    3 C13  C6   H15
CONECT      C6     3 C14  C15  N3
CONECT      N3     3 C6   C4   C7
CONECT      C4     4 N3   C1   H4   H4A
CONECT      C1     4 C4   C22  N1   H1
CONECT      C22    4 C1   H22 H22A H22B
CONECT      C7     4 N3   C2   H7   H7A
CONECT      C2     4 C7   N1   H2   H2A
CONECT      N1     3 C1   C2   S1
CONECT      S1     4 N1   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     3 S1   C10  C11
CONECT      C10    3 C3   C17  H10
CONECT      C17    3 C10  C9   H17
CONECT      C11    3 C3   C16  H11
CONECT      C16    3 C11  C9   H16
CONECT      C9     3 C17  C16  C8
CONECT      C8     4 C9   C21  C20  C19
CONECT      C21    4 C8   H21 H21A H21B
CONECT      C20    4 C8   H20 H20A H20B
CONECT      C19    4 C8   H19 H19A H19B
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    3CZ             56
HETNAM     3CZ (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nit
HETNAM   2 3CZ rophenyl)piperazine
FORMUL      3CZ    C21 H27 N3 O4 S1

RESIDUE   3D0     88
CONECT      CBM    3 CBN  CBL  H1
CONECT      CBN    3 CBM  CBO  H2
CONECT      CBO    3 CBN  CBP  H3
CONECT      CBP    3 CBO  CBQ  H4
CONECT      CBQ    3 CBP  CBL  H5
CONECT      CBL    3 CBM  CBQ  CBK
CONECT      CBK    4 CBL  CBG  H6   H7
CONECT      CBG    4 CBK  CBH  NBE  H8
CONECT      CBH    3 CBG  OBJ  NBI
CONECT      OBJ    1 CBH
CONECT      NBI    3 CBH  H9   H10
CONECT      NBE    3 CBG  CBD  H11
CONECT      CBD    3 NBE  OBF  CAZ
CONECT      OBF    1 CBD
CONECT      CAZ    4 CBD  CBA  NAY  H12
CONECT      CBA    4 CAZ  CBB  OBC  H13
CONECT      CBB    4 CBA  H14  H15  H16
CONECT      OBC    2 CBA  H17
CONECT      NAY    3 CAZ  CAX  H18
CONECT      CAX    4 NAY  CAG  H20  H21
CONECT      CAG    4 CAX  NAF  CAH  H22
CONECT      NAF    3 CAG  C    H23
CONECT      C      3 NAF  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H24
CONECT      N      3 CA   CAB  H25
CONECT      CAB    3 N    OAQ  CAA
CONECT      OAQ    1 CAB
CONECT      CAA    4 CAB  H26  H27  H28
CONECT      CB     4 CA   CG   H29  H30
CONECT      CG     4 CB   CD   H31  H32
CONECT      CD     4 CG   CE   H33  H34
CONECT      CE     4 CD   NZ   H35  H36
CONECT      NZ     3 CE   H37  H38
CONECT      CAH    4 CAG  OAI  H40  H41
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    4 OAI  CAK  H42  H43
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  H44
CONECT      CAM    3 CAL  CAN  H45
CONECT      CAN    3 CAM  NAO  H46
CONECT      NAO    2 CAN  CAP
CONECT      CAP    3 CAK  NAO  H47
CONECT      H1     1 CBM
CONECT      H2     1 CBN
CONECT      H3     1 CBO
CONECT      H4     1 CBP
CONECT      H5     1 CBQ
CONECT      H6     1 CBK
CONECT      H7     1 CBK
CONECT      H8     1 CBG
CONECT      H9     1 NBI
CONECT      H10    1 NBI
CONECT      H11    1 NBE
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 CBB
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 OBC
CONECT      H18    1 NAY
CONECT      H20    1 CAX
CONECT      H21    1 CAX
CONECT      H22    1 CAG
CONECT      H23    1 NAF
CONECT      H24    1 CA
CONECT      H25    1 N
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CB
CONECT      H30    1 CB
CONECT      H31    1 CG
CONECT      H32    1 CG
CONECT      H33    1 CD
CONECT      H34    1 CD
CONECT      H35    1 CE
CONECT      H36    1 CE
CONECT      H37    1 NZ
CONECT      H38    1 NZ
CONECT      H40    1 CAH
CONECT      H41    1 CAH
CONECT      H42    1 CAJ
CONECT      H43    1 CAJ
CONECT      H44    1 CAL
CONECT      H45    1 CAM
CONECT      H46    1 CAN
CONECT      H47    1 CAP
END   
HET    3D0             88
HETNAM     3D0 N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylm
HETNAM   2 3D0 ethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
FORMUL      3D0    C30 H45 N7 O6

RESIDUE   3D1     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    3D1             31
HETSYN     3D1 2'-DEOXYADENOSINE
HETNAM     3D1 (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr
HETNAM   2 3D1 oxymethyl)furan-3-ol
FORMUL      3D1    C10 H13 N5 O3

RESIDUE   3D2     47
CONECT      C19    3 C18  N20  H1
CONECT      C14    3 C15  C13  H2
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C19  C17  H4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C12  C22  C10
CONECT      C22    3 C15  C11  H7
CONECT      C10    4 C11  N09  H8   H9
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  H10
CONECT      N09    3 C10  C03  H11
CONECT      C03    4 N09  C02  C04  H13
CONECT      C02    3 C03  O23  N01
CONECT      O23    1 C02
CONECT      N01    3 C02  H14  H15
CONECT      C04    4 C03  C05  H16  H17
CONECT      C05    4 C04  C06  H18  H19
CONECT      C06    4 C05  C07  H20  H21
CONECT      C07    4 C06  N08  H22  H23
CONECT      N08    3 C07  H24  H25
CONECT      H1     1 C19
CONECT      H2     1 C14
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C22
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C21
CONECT      H11    1 N09
CONECT      H13    1 C03
CONECT      H14    1 N01
CONECT      H15    1 N01
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C06
CONECT      H21    1 C06
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 N08
CONECT      H25    1 N08
END   
HET    3D2             47
HETNAM     3D2 N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide
FORMUL      3D2    C18 H24 N4 O1

RESIDUE   3D3     23
CONECT      N1     2 C3   C5
CONECT      C3     3 N1   N7   C2
CONECT      N7     2 C3   C9
CONECT      C9     3 N7   N8   H9
CONECT      N8     2 C9   C6
CONECT      C6     3 N8   N13  C2
CONECT      N13    3 C6  H131 H132
CONECT      C2     3 C3   C6   N4
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N1   N4   S10
CONECT      S10    2 C5   C14
CONECT      C14    4 S10  C11 H141 H142
CONECT      C11    3 C14  O12  N15
CONECT      O12    1 C11
CONECT      N15    3 C11 H151 H152
CONECT      H9     1 C9
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H4     1 N4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    3D3             23
HETNAM     3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
FORMUL      3D3    C7 H8 N6 O1 S1

RESIDUE   3D4     90
CONECT      N      3 CA   CBA  H1
CONECT      CA     4 N    C    CB   H3
CONECT      CAA    4 CBP  H4   H5   H6
CONECT      CAI    3 CAJ  CAK  H7
CONECT      CAJ    3 CAI  CAN  H8
CONECT      CAK    3 CAI  CAO  H9
CONECT      CAL    3 CAM  CAP  H10
CONECT      CAM    3 CAL  NBC  H11
CONECT      CAN    3 CAJ  CBM  H12
CONECT      CAO    3 CAK  CBM  H13
CONECT      CAP    3 CAL  CBO  H14
CONECT      CAQ    3 CAS  CBL  H15
CONECT      CAR    3 CAT  CBL  H16
CONECT      CAS    3 CAQ  CBN  H17
CONECT      CAT    3 CAR  CBN  H18
CONECT      CAU    3 CBO  NBC  H19
CONECT      CAZ    4 CBI  NBD  H20  H21
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      NAC    3 CBH  H22  H23
CONECT      OAD    1 CBH
CONECT      OAE    1 CBI
CONECT      OAG    2 CBK  H24
CONECT      OAH    2 CBP  H25
CONECT      CB     4 CA   CG   H26  H27
CONECT      CBA    4 N    CBL  H28  H29
CONECT      CBB    4 CBM  CBR  H30  H31
CONECT      CBH    3 NAC  OAD  CBR
CONECT      CBI    3 CAZ  OAE  NBF
CONECT      CBK    4 OAG  CBS  NBG  H32
CONECT      CBL    3 CAQ  CAR  CBA
CONECT      CBM    3 CAN  CAO  CBB
CONECT      CBN    3 CAS  CAT  CBO
CONECT      CBO    3 CAP  CAU  CBN
CONECT      CBP    4 CAA  OAH  CBS  H33
CONECT      CBR    4 CBB  CBH  NBG  H34
CONECT      CBS    4 CBK  CBP  NBF  H35
CONECT      NBC    2 CAM  CAU
CONECT      NBD    3 CAZ  C    H36
CONECT      NBF    3 CBI  CBS  H37
CONECT      NBG    3 CBK  CBR  H38
CONECT      CG     4 CB   CD   H40  H41
CONECT      CD     4 CG   CE   H42  H43
CONECT      CE     4 CD   NZ   H44  H45
CONECT      NZ     3 CE   H46  H47
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAS
CONECT      H18    1 CAT
CONECT      H19    1 CAU
CONECT      H20    1 CAZ
CONECT      H21    1 CAZ
CONECT      H22    1 NAC
CONECT      H23    1 NAC
CONECT      H24    1 OAG
CONECT      H25    1 OAH
CONECT      H26    1 CB
CONECT      H27    1 CB
CONECT      H28    1 CBA
CONECT      H29    1 CBA
CONECT      H30    1 CBB
CONECT      H31    1 CBB
CONECT      H32    1 CBK
CONECT      H33    1 CBP
CONECT      H34    1 CBR
CONECT      H35    1 CBS
CONECT      H36    1 NBD
CONECT      H37    1 NBF
CONECT      H38    1 NBG
CONECT      H40    1 CG
CONECT      H41    1 CG
CONECT      H42    1 CD
CONECT      H43    1 CD
CONECT      H44    1 CE
CONECT      H45    1 CE
CONECT      H46    1 NZ
CONECT      H47    1 NZ
END   
HET    3D4             90
HETNAM     3D4 N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{
HETNAM   2 3D4 [(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihy
HETNAM   3 3D4 droxybutan-2-yl]glycinamide
FORMUL      3D4    C33 H45 N7 O5

RESIDUE   3D5     47
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  C20  H2
CONECT      C20    3 C19  N21  H3
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C17  H4
CONECT      C17    3 C18  C22  C16
CONECT      C16    3 C17  C15  C13
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C15  C11  H6
CONECT      C13    3 C16  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C14  C12  C10
CONECT      C10    4 C11  N09  H9   H10
CONECT      N09    3 C10  C03  H11
CONECT      C03    4 N09  C02  C04  H13
CONECT      C02    3 C03  O23  N01
CONECT      O23    1 C02
CONECT      N01    3 C02  H14  H15
CONECT      C04    4 C03  C05  H16  H17
CONECT      C05    4 C04  C06  H18  H19
CONECT      C06    4 C05  C07  H20  H21
CONECT      C07    4 C06  N08  H22  H23
CONECT      N08    3 C07  H24  H25
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N09
CONECT      H13    1 C03
CONECT      H14    1 N01
CONECT      H15    1 N01
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C06
CONECT      H21    1 C06
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 N08
CONECT      H25    1 N08
END   
HET    3D5             47
HETNAM     3D5 N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide
FORMUL      3D5    C18 H24 N4 O1

RESIDUE   3D6     47
CONECT      C10    4 N09  C11  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C15  N19  H5
CONECT      C21    3 C22  C14  H6
CONECT      C22    3 C21  C11  H7
CONECT      N01    3 C02  H8   H9
CONECT      C02    3 N01  C03  O23
CONECT      C03    4 C02  C04  N09  H10
CONECT      C04    4 C03  C05  H11  H12
CONECT      C05    4 C04  C06  H13  H14
CONECT      C06    4 C05  C07  H15  H16
CONECT      C07    4 C06  N08  H17  H18
CONECT      N08    3 C07  H19  H20
CONECT      N09    3 C10  C03  H22
CONECT      C11    3 C10  C22  C12
CONECT      C12    3 C13  C11  H24
CONECT      C14    3 C13  C15  C21
CONECT      C16    3 C15  C17  H25
CONECT      C18    3 C17  N19  H26
CONECT      N19    2 C20  C18
CONECT      O23    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 N01
CONECT      H9     1 N01
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 N08
CONECT      H20    1 N08
CONECT      H22    1 N09
CONECT      H24    1 C12
CONECT      H25    1 C16
CONECT      H26    1 C18
END   
HET    3D6             47
HETNAM     3D6 N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide
FORMUL      3D6    C18 H24 N4 O1

RESIDUE   3D7     24
CONECT      O      1 C4
CONECT      C4     3 O    C    N1
CONECT      C      3 C4   N    C1
CONECT      N      3 C    HN1  HN2
CONECT      N1     3 C4   C3   H1
CONECT      C3     3 N1   C2   H3
CONECT      C2     3 C3   C1   C5
CONECT      C1     3 C    C2   HA
CONECT      C5     3 C2   C7   C6
CONECT      C7     3 C5   N3   H7
CONECT      N3     2 C7   N2
CONECT      N2     3 N3   C8   C6
CONECT      C8     4 N2  H81C H82C H83C
CONECT      C6     3 C5   N2   H6
CONECT      H1     1 N1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 C1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    3D7             24
HETNAM     3D7 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one
FORMUL      3D7    C9 H10 N4 O1

RESIDUE   3D8     25
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C1   N5   H2
CONECT      C11    3 C10  C12  H3
CONECT      C8     3 C9   N7   N16
CONECT      C9     3 C8   C10  N13
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C11  N13  H5
CONECT      C3     3 C4   C2   N7
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C3   C1   H7
CONECT      N5     2 C4   C6
CONECT      N7     3 C8   C3   H8
CONECT      N13    3 C9   C12  N14
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  N16  H9
CONECT      N16    2 C8   C15
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 N7
CONECT      H9     1 C15
END   
HET    3D8             25
HETNAM     3D8 N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
FORMUL      3D8    C11 H9 N5

RESIDUE   3D9     35
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C4   C8   C15
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C9   N11  N16
CONECT      C12    3 N11  N13  H4
CONECT      C3     3 C4   C2   H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C3   C1   H7
CONECT      N11    2 C10  C12
CONECT      N13    2 C12  N14
CONECT      N14    3 C9   N13  C15
CONECT      C15    3 C7   N14  H8
CONECT      N16    3 C10  C17  H9
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  N20  H11
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  H12
CONECT      C22    3 C17  C21  H13
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C15
CONECT      H9     1 N16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C22
END   
HET    3D9             35
HETNAM     3D9 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4
HETNAM   2 3D9 -amine
FORMUL      3D9    C17 H13 N5

RESIDUE   3DA     36
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP3    1 O3P
END   
HET    3DA             36
HETNAM     3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      3DA    C10 H14 N5 O6 P1

RESIDUE   3DB     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S1
CONECT      S1     4 C6   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   HN1
CONECT      C7     3 N1   S2   N2
CONECT      S2     2 C7   C8
CONECT      N2     2 C7   N3
CONECT      N3     2 N2   C8
CONECT      C8     3 S2   N3   S3
CONECT      S3     4 C8   O3   O4   N4
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      N4     3 S3   HN4 HN4A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    3DB             27
HETNAM     3DB 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami
HETNAM   2 3DB de
FORMUL      3DB    C8 H8 N4 O4 S3

RESIDUE   3DC     32
CONECT      C4     3 C5   N3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   N7
CONECT      C11    3 C10  C12  C17
CONECT      C8     3 C9   N7   N16
CONECT      C9     3 C8   C10  N13
CONECT      C10    3 C11  C9   H3
CONECT      C12    3 C11  N13  H4
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 N3   C1   H6
CONECT      N7     3 C6   C8   H7
CONECT      N13    3 C9   C12  N14
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  N16  H8
CONECT      N16    2 C8   C15
CONECT      C17    3 C11  C18  C22
CONECT      C18    3 C17  N19  H9
CONECT      N19    3 C18  N21  H20
CONECT      N21    2 N19  C22
CONECT      C22    3 C17  N21  H10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 N7
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H20    1 N19
CONECT      H10    1 C22
END   
HET    3DC             32
HETNAM     3DC 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,
HETNAM   2 3DC 4]triazin-4-amine
FORMUL      3DC    C14 H11 N7

RESIDUE   3DD     30
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N9   C5   C3
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    3 C3'  O4A  O4B
CONECT      O4A    2 C4' HO4A
CONECT      O4B    1 C4'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HO4A    1 O4A
END   
HET    3DD             30
HETNAM     3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-D
HETNAM   2 3DD IHYDROXYBUTANOIC ACID
FORMUL      3DD    C10 H12 N4 O4

RESIDUE   3DE     35
CONECT      C14    3 O15  C10  O1
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C10    3 C14  C11  C8
CONECT      C11    3 C10  N13  C12
CONECT      N13    3 C11  N1   H13
CONECT      C12    4 C11 H121 H122 H123
CONECT      C8     3 C10  C9   N1
CONECT      C9     4 C8   H91  H92  H93
CONECT      N1     3 N13  C8   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O1     1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 N13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    3DE             35
HETNAM     3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH
HETNAM   2 3DE YL ESTER
FORMUL      3DE    C14 H17 N2 O2 1+

RESIDUE   3DG     32
CONECT      N9     3 C1'  C8   C4
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O2'    2 C2'  H1
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1     1 O2'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    3DG             32
HETSYN     3DG 3-DEOXYGUANOSINE
HETNAM     3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
FORMUL      3DG    C10 H13 N5 O4

RESIDUE   3DH     38
CONECT      CB     4 CG   HB   HBA  HBB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    3DH             38
HETSYN     3DH S-adenosylethane
HETNAM     3DH 5'-S-ethyl-5'-thioadenosine
FORMUL      3DH    C12 H17 N5 O3 S1

RESIDUE   3DI     21
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H4
CONECT      C6     3 C4   C8   N1
CONECT      N      3 C    H5   H6
CONECT      C      3 C1   C5   N
CONECT      C7     3 C8   N2   H7
CONECT      C8     3 C6   C7   H8
CONECT      N1     3 C6   N2   H9
CONECT      N2     2 C7   N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N1
END   
HET    3DI             21
HETSYN     3DI 3-(1H-pyrazol-5yl)aniline
HETNAM     3DI 3-(1~{H}-pyrazol-5-yl)aniline
FORMUL      3DI    C9 H9 N3

RESIDUE   3DJ     28
CONECT      C1     3 CB   O2   CD2
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 C1   CA   H6   H7
CONECT      O2     1 C1
CONECT      CD2    3 C1   CE2  CG
CONECT      CE2    3 CD2  CZ   H8
CONECT      CZ     3 CE2  CE1  H9
CONECT      CE1    3 CZ   CD1  H10
CONECT      CD1    3 CE1  O3   CG
CONECT      O3     2 CD1  H11
CONECT      CG     3 CD2  CD1  N1
CONECT      N1     3 CG   H12  H13
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CE2
CONECT      H9     1 CZ
CONECT      H10    1 CE1
CONECT      H11    1 O3
CONECT      H12    1 N1
CONECT      H13    1 N1
END   
HET    3DJ             28
HETNAM     3DJ (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic 
HETNAM   2 3DJ acid
FORMUL      3DJ    C10 H12 N2 O4

RESIDUE   3DK     45
CONECT      F29    1 C24
CONECT      C24    3 F29  C23  C25
CONECT      C23    3 C24  C22  H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  C27  H3
CONECT      C27    3 C26  F28  C22
CONECT      F28    1 C27
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  N17  H4   H5
CONECT      N17    3 C21  C16  N18
CONECT      C16    3 N17  C10  H6
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C10  H7
CONECT      C10    3 C16  C19  C9
CONECT      C9     3 C10  C8   C5
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C4   H9
CONECT      C4     3 N7   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H10
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C5   C1   H11
CONECT      C1     3 C2   C6   C11
CONECT      C11    3 C1   C15  C12
CONECT      C15    3 C11  N14  H12
CONECT      N14    3 C15  C20  N13
CONECT      C20    4 N14  H13  H14  H15
CONECT      N13    2 N14  C12
CONECT      C12    3 C11  N13  H16
CONECT      H1     1 C23
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C8
CONECT      H9     1 N7
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C15
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C12
END   
HET    3DK             45
HETNAM     3DK 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-
HETNAM   2 3DK 1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      3DK    C21 H16 F2 N6

RESIDUE   3DL     34
CONECT      O3     1 C17
CONECT      C17    3 O3   O2   C1
CONECT      O2     2 C17  H1
CONECT      C1     3 C17  C6   C2
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C7     3 C4   N2   C8
CONECT      N2     2 C7   C10
CONECT      C10    3 N2   C9   C11
CONECT      C9     3 C10  N1   H6
CONECT      N1     2 C9   C8
CONECT      C8     3 C7   N1   H7
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H8
CONECT      C15    3 C16  O1   C14
CONECT      O1     2 C15  H9
CONECT      C14    3 C15  C13  H10
CONECT      C13    3 C14  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      H1     1 O2
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C16
CONECT      H9     1 O1
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C12
END   
HET    3DL             34
HETNAM     3DL 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
FORMUL      3DL    C17 H12 N2 O3

RESIDUE   3DM     21
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H7   H7A  H7B
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O3
CONECT      O3     2 C6   C8
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    3DM             21
HETNAM     3DM 2,6-dimethoxyphenol
FORMUL      3DM    C8 H10 O3

RESIDUE   3DN     57
CONECT      N1     3 C8   C10  C24
CONECT      C1     3 C2   C5   C14
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   O1   N2
CONECT      C4     3 C5   N2   C18
CONECT      C5     3 C1   C4   H2
CONECT      C6     3 C18  C21  H4
CONECT      C7     3 C19  C20  H5
CONECT      C8     4 N1   C20  H6   H7
CONECT      C9     4 C23  C24  H8   H9
CONECT      C10    4 N1   C22  H10  H11
CONECT      C11    4 N3   H12  H13  H14
CONECT      C12    4 N3   H15  H16  H17
CONECT      O1     1 C3
CONECT      C13    3 C2   C17  H18
CONECT      N2     3 C3   C4   H1
CONECT      C14    3 C1   C15  C16
CONECT      C15    4 C14  H19  H20  H21
CONECT      C16    3 C14  C17  H22
CONECT      C17    3 C13  C16  H23
CONECT      C18    3 C4   C6   C19
CONECT      C19    3 C7   C18  H24
CONECT      C20    3 C7   C8   C21
CONECT      C21    3 C6   C20  H25
CONECT      C22    4 C10  C23  H26  H27
CONECT      C23    4 C9   C22  N3   H28
CONECT      N3     3 C11  C12  C23
CONECT      C24    4 N1   C9   H30  H31
CONECT      H2     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H1     1 N2
END   
HET    3DN             57
HETNAM     3DN 3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5
HETNAM   2 3DN -methylisoquinolin-1(2H)-one
FORMUL      3DN    C24 H29 N3 O1

RESIDUE   3DO     23
CONECT      C2     4 C3   O2   C1   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      O4     2 C4   HO4
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   O5   H1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO2    1 O2
CONECT      H1     1 C1
END   
HET    3DO             23
HETSYN     3DO 3-deoxy-beta-D-ribo-hexopyranose; 3-deoxy-beta-D-glucos
HETSYN   2 3DO e; 3-deoxy-D-glucose; 3-deoxy-glucose
HETNAM     3DO 3-deoxy-beta-D-glucopyranose
FORMUL      3DO    C6 H12 O5

RESIDUE   3DP     47
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAG    4 CAA  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAN HAL1 HAL2
CONECT      CAN    4 CAL  NAQ HAN1 HAN2
CONECT      NAQ    4 CAN  CAB  CAC  CAO
CONECT      CAB    4 NAQ HAB1 HAB2 HAB3
CONECT      CAC    4 NAQ HAC1 HAC2 HAC3
CONECT      CAO    4 NAQ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAP HAM1 HAM2
CONECT      CAP    4 CAM  SAR HAP1 HAP2
CONECT      SAR    4 CAP  OAF  OAE  OAD
CONECT      OAF    1 SAR
CONECT      OAE    1 SAR
CONECT      OAD    1 SAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
END   
HET    3DP             47
HETNAM     3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
FORMUL      3DP    C13 H29 N1 O3 S1

RESIDUE   3DQ     40
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAJ
CONECT      CAK    3 CAR  CAI  HAK
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAR  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAI  CAH  CAL
CONECT      CAL    4 CAQ  CAU HAL1 HAL2
CONECT      CAU    4 CAL  CAP  CAV  HAU
CONECT      CAP    3 CAU  OAC  CAT
CONECT      OAC    1 CAP
CONECT      CAT    4 CAP  OAF  CAS  HAT
CONECT      OAF    2 CAT  HAF
CONECT      CAS    4 CAT  OAE  CAM  HAS
CONECT      OAE    2 CAS  HAE
CONECT      CAM    4 CAS  CAV HAM1 HAM2
CONECT      CAV    4 CAU  CAM  CAO  OAG
CONECT      CAO    3 CAV  OAB  OAD
CONECT      OAB    1 CAO
CONECT      OAD    2 CAO  HAD
CONECT      OAG    2 CAV  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAF    1 OAF
CONECT      HAS    1 CAS
CONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 OAG
CONECT      HAD    1 OAD
END   
HET    3DQ             40
HETNAM     3DQ (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox
HETNAM   2 3DQ y-3-oxocyclohexane-1-carboxylic acid
FORMUL      3DQ    C15 H18 O7

RESIDUE   3DR     23
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4' H1'1 H1'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H4'1    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    3DR             23
HETSYN     3DR ABASIC DIDEOXYRIBOSE
HETNAM     3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      3DR    C5 H11 O6 P1

RESIDUE   3DS     20
CONECT      OAA    1 CAH
CONECT      OAB    1 CAI
CONECT      OAC    2 CAH HOAC
CONECT      OAD    2 CAK HOAD
CONECT      OAE    2 CAL HOAE
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    4 CAJ  CAK  HAG HAGA
CONECT      CAH    3 OAA  OAC  CAJ
CONECT      CAI    3 OAB  CAF  CAL
CONECT      CAJ    3 CAF  CAG  CAH
CONECT      CAK    4 OAD  CAG  CAL  HAK
CONECT      CAL    4 OAE  CAI  CAK  HAL
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    3DS             20
HETSYN     3DS 3-dehydroshikimate
HETNAM     3DS (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic 
HETNAM   2 3DS acid
FORMUL      3DS    C7 H8 O5

RESIDUE   3DT     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   CN
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      CN     4 N3   HN   HNA  HNB
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      HNB    1 CN
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    3DT             34
HETNAM     3DT 3-methylthymidine
FORMUL      3DT    C11 H16 N2 O5

RESIDUE   3DU     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P    H1
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 N1   C5   H14
xxCONECT      H1     1 OP1
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C3
CONECT      H12    1 O4
CONECT      H13    1 C5
CONECT      H14    1 C6
END   
HET    3DU             35
HETSYN     3DU 3-deazauridine 5'-monophosphate
HETNAM     3DU 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin
HETNAM   2 3DU -2(1H)-one
FORMUL      3DU    C10 H14 N1 O9 P1

RESIDUE   3DV     36
CONECT      O2     2 C11  H1
CONECT      C11    3 O2   O1   C8
CONECT      O1     1 C11
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H2
CONECT      C6     3 C7   C5   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C5   H5
CONECT      C5     3 C6   C10  C1
CONECT      C1     3 C5   N2   C2
CONECT      N2     2 C1   C4
CONECT      C4     3 N2   C3   C12
CONECT      C3     3 C4   N1   H6
CONECT      N1     2 C3   C2
CONECT      C2     3 C1   N1   N3
CONECT      N3     3 C2   H7   H8
CONECT      C12    3 C4   C17  C13
CONECT      C17    3 C12  C16  H9
CONECT      C16    3 C17  O3   C15
CONECT      O3     2 C16  H10
CONECT      C15    3 C16  C14  H11
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 O2
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 N3
CONECT      H8     1 N3
CONECT      H9     1 C17
CONECT      H10    1 O3
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C13
END   
HET    3DV             36
HETNAM     3DV 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
FORMUL      3DV    C17 H13 N3 O3

RESIDUE   3DW     50
CONECT      O2     2 C22  H1
CONECT      C22    3 O2   O1   C9
CONECT      O1     1 C22
CONECT      C9     3 C22  N3   C8
CONECT      N3     2 C9   C10
CONECT      C10    3 N3   C7   H2
CONECT      C7     3 C10  N2   C6
CONECT      N2     3 C7   C2   H3
CONECT      C2     3 N2   C1   N1
CONECT      C8     3 C9   C6   H4
CONECT      C6     3 C7   C8   C1
CONECT      C1     3 C2   C6   C5
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C5   C3   C11
CONECT      C3     3 C4   N1   H6
CONECT      N1     2 C2   C3
CONECT      C11    3 C4   C16  C12
CONECT      C16    3 C11  C15  H7
CONECT      C15    3 C16  C14  H8
CONECT      C14    3 C15  C13  N4
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      N4     3 C14  C20  C17
CONECT      C20    4 N4   C19  H11  H12
CONECT      C19    4 C20  N5   H13  H14
CONECT      N5     3 C19  C21  C18
CONECT      C21    4 N5   H16  H17  H18
CONECT      C18    4 N5   C17  H19  H20
CONECT      C17    4 N4   C18  H21  H22
CONECT      H1     1 O2
CONECT      H2     1 C10
CONECT      H3     1 N2
CONECT      H4     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C3
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C17
END   
HET    3DW             50
HETNAM     3DW 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5
HETNAM   2 3DW ,4-c']dipyridine-6-carboxylic acid
FORMUL      3DW    C22 H21 N5 O2

RESIDUE   3DX     48
CONECT      N6     1 C22
CONECT      C22    2 N6   C9
CONECT      C9     3 C22  N3   C8
CONECT      N3     2 C9   C10
CONECT      C10    3 N3   C7   H1
CONECT      C7     3 C10  N2   C6
CONECT      N2     3 C7   C2   H2
CONECT      C2     3 N2   C1   N1
CONECT      C8     3 C9   C6   H3
CONECT      C6     3 C7   C8   C1
CONECT      C1     3 C2   C6   C5
CONECT      C5     3 C1   C4   H4
CONECT      C4     3 C5   C3   C11
CONECT      C3     3 C4   N1   H5
CONECT      N1     2 C2   C3
CONECT      C11    3 C4   C16  C12
CONECT      C16    3 C11  C15  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C15  C13  N4
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      N4     3 C14  C20  C17
CONECT      C20    4 N4   C19  H10  H11
CONECT      C19    4 C20  N5   H12  H13
CONECT      N5     3 C19  C21  C18
CONECT      C21    4 N5   H15  H16  H17
CONECT      C18    4 N5   C17  H18  H19
CONECT      C17    4 N4   C18  H20  H21
CONECT      H1     1 C10
CONECT      H2     1 N2
CONECT      H3     1 C8
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C17
END   
HET    3DX             48
HETNAM     3DX 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5
HETNAM   2 3DX ,4-c']dipyridine-6-carbonitrile
FORMUL      3DX    C22 H20 N6

RESIDUE   3DY     21
CONECT      C1     4 C2   O1   O5   H9
CONECT      C2     4 C1   C3   O2   H1
CONECT      C3     4 C2   C4   O3   H2
CONECT      C4     4 C3   C5   O4   H3
CONECT      C5     4 C4   C6   O5   H4
CONECT      C6     4 C5   O3   H5   H6
CONECT      O1     2 C1   H10
CONECT      O2     2 C2   H7
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   H8
CONECT      O5     2 C1   C5
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 O2
CONECT      H8     1 O4
CONECT      H9     1 C1
CONECT      H10    1 O1
END   
HET    3DY             21
HETNAM     3DY 3,6-anhydro-beta-L-galactopyranose
FORMUL      3DY    C6 H10 O5

RESIDUE   3DZ     54
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  OAC  CAD
CONECT      OAC    2 CAB  H1
CONECT      CAD    4 CAB  CAE  CAL  H2
CONECT      CAE    4 CAD  CAF  H3   H4
CONECT      CAF    3 CAE  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H5
CONECT      CAJ    3 CAK  CAI  H6
CONECT      CAI    3 CAJ  CAH  H7
CONECT      CAH    3 CAI  CAZ  CAG
CONECT      CAZ    4 CAH  NBA  H8   H9
CONECT      NBA    3 CAZ  H10  H11
CONECT      CAG    3 CAF  CAH  H13
CONECT      CAL    4 CAD  PAM  H14  H15
CONECT      PAM    4 CAL  OAN  OAO  CAP
CONECT      OAN    1 PAM
CONECT      OAO    2 PAM  H16
CONECT      CAP    4 PAM  NAQ  CAR  H17
CONECT      NAQ    3 CAP  H18  H19
CONECT      CAR    4 CAP  CAS  H21  H22
CONECT      CAS    4 CAR  CAT  H23  H24
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  H25
CONECT      CAY    3 CAT  CAX  H26
CONECT      CAX    3 CAY  CAW  H27
CONECT      CAW    3 CAX  CAV  H28
CONECT      CAV    3 CAU  CAW  H29
CONECT      H1     1 OAC
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 NBA
CONECT      H11    1 NBA
CONECT      H13    1 CAG
CONECT      H14    1 CAL
CONECT      H15    1 CAL
xxCONECT      H16    1 OAO
CONECT      H17    1 CAP
CONECT      H18    1 NAQ
CONECT      H19    1 NAQ
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H25    1 CAU
CONECT      H26    1 CAY
CONECT      H27    1 CAX
CONECT      H28    1 CAW
CONECT      H29    1 CAV
END   
HET    3DZ             54
HETNAM     3DZ (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-p
HETNAM   2 3DZ henylpropyl](hydroxy)phosphoryl]propanoic acid
FORMUL      3DZ    C20 H27 N2 O4 P1

RESIDUE   3E0     35
CONECT      CAP    4 CAQ  NAO  H1   H2
CONECT      CAQ    4 CAP  OAR  H3   H4
CONECT      OAR    2 CAQ  CAS
CONECT      CAS    4 OAR  CAT  H5   H6
CONECT      CAT    4 CAS  NAO  H7   H8
CONECT      NAO    3 CAP  CAT  CAL
CONECT      CAL    3 NAO  NAK  SAM
CONECT      NAK    2 CAL  CAJ
CONECT      SAM    2 CAL  CAN
CONECT      CAN    3 SAM  CAJ  H9
CONECT      CAJ    3 NAK  CAN  CAI
CONECT      CAI    3 CAJ  CAH  CAC
CONECT      CAH    3 CAI  CAG  H10
CONECT      CAG    3 CAH  CAF  H11
CONECT      CAF    3 CAG  CAB  H12
CONECT      CAB    3 CAF  FAA  CAC
CONECT      FAA    1 CAB
CONECT      CAC    3 CAI  CAB  OAD
CONECT      OAD    2 CAC  CAE
CONECT      CAE    4 OAD  H13  H14  H15
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAN
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAF
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAE
END   
HET    3E0             35
HETNAM     3E0 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpho
HETNAM   2 3E0 line
FORMUL      3E0    C14 H15 F1 N2 O2 S1

RESIDUE   3E1     38
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C31
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      N      3 C1   C    H4
CONECT      C      3 N    CM   O11
CONECT      CM     4 C    H5   H6   H7
CONECT      O4     2 C4   H8
CONECT      O11    1 C
CONECT      C11    3 C21  C61  N1
CONECT      C21    3 C11  C31  H9
CONECT      C31    3 C3   C21  C41
CONECT      C41    3 C31  C51  O41
CONECT      C51    3 C41  C61  H10
CONECT      C61    3 C11  C51  H11
CONECT      N1     3 C11  C91  H12
CONECT      C91    3 N1   CM1  O12
CONECT      CM1    4 C91  H13  H14  H15
CONECT      O41    2 C41  H16
CONECT      O12    1 C91
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N
CONECT      H5     1 CM
CONECT      H6     1 CM
CONECT      H7     1 CM
CONECT      H8     1 O4
CONECT      H9     1 C21
CONECT      H10    1 C51
CONECT      H11    1 C61
CONECT      H12    1 N1
CONECT      H13    1 CM1
CONECT      H14    1 CM1
CONECT      H15    1 CM1
CONECT      H16    1 O41
END   
HET    3E1             38
HETSYN     3E1 acetaminophen dimer
HETNAM     3E1 N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide
FORMUL      3E1    C16 H16 N2 O4

RESIDUE   3E2     26
CONECT      N1     3 C2   C8   C21
CONECT      C2     4 N1   C3   H1   H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     2 C3   H3
CONECT      O5     1 C3
CONECT      C8     3 N1   N9   C14
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   S11  N12
CONECT      S11    1 C10
CONECT      N12    3 C10  N13  H4
CONECT      N13    2 N12  C14
CONECT      C14    3 C8   N13  C15
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C21  H8
CONECT      C21    3 N1   C15  C19
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 O4
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H4     1 N12
END   
HET    3E2             26
HETNAM     3E2 (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-
HETNAM   2 3E2 yl)acetic acid
FORMUL      3E2    C11 H8 N4 O2 S1

RESIDUE   3E3     43
CONECT      N1     3 C7   H30  H2
CONECT      C7     4 N1   C8   C12  H31
CONECT      C8     4 C7   C9   H32  H33
CONECT      C9     4 C8   C11  C10  H34
CONECT      C11    4 C9   H35  H36  H37
CONECT      C10    4 C9   H38  H39  H40
CONECT      C12    4 C7   O2   C13  H41
CONECT      O2     2 C12  H42
CONECT      C13    3 C12  O1   N2
CONECT      O1     1 C13
CONECT      N2     3 C13  C14  H43
CONECT      C14    3 N2   C21  C15
CONECT      C21    3 C14  C20  H44
CONECT      C20    3 C21  C18  H45
CONECT      C18    3 C20  C19  C17
CONECT      C19    4 C18  H46  H47  H48
CONECT      C17    3 C18  C15  H49
CONECT      C15    3 C14  C17  C16
CONECT      C16    4 C15  H50  H51  H52
CONECT      H30    1 N1
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C12
CONECT      H42    1 O2
CONECT      H43    1 N2
CONECT      H44    1 C21
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C19
CONECT      H48    1 C19
CONECT      H49    1 C17
CONECT      H50    1 C16
CONECT      H51    1 C16
CONECT      H52    1 C16
CONECT      H2     1 N1
END   
HET    3E3             43
HETNAM     3E3 (2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-meth
HETNAM   2 3E3 ylhexanamide
FORMUL      3E3    C15 H24 N2 O2

RESIDUE   3E4     74
CONECT      C21    4 C22  C20  H1   H2
CONECT      C22    4 C21  C23  H3   H4
CONECT      C23    4 C22  N6   C24  H5
CONECT      N6     3 C23  H6   H7
CONECT      C24    4 C23  C25  H9   H10
CONECT      C25    4 C24  C20  H11  H12
CONECT      C20    4 C21  C25  N4   H13
CONECT      N4     3 C20  C12  H14
CONECT      C12    3 N4   N2   N3
CONECT      N2     2 C12  C11
CONECT      N3     2 C12  C15
CONECT      C15    3 N3   C13  H15
CONECT      C13    3 C15  C11  H16
CONECT      C11    3 N2   C13  C14
CONECT      C14    3 C11  C16  C19
CONECT      C16    3 C14  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  N5   H19
CONECT      N5     2 C18  C19
CONECT      C19    3 C14  N5   O1
CONECT      O1     2 C19  C4
CONECT      C4     3 O1   C5   C3
CONECT      C5     3 C4   C26  C6
CONECT      C26    4 C5   H20  H21  H22
CONECT      C6     3 C5   C1   H23
CONECT      C3     3 C4   C10  C2
CONECT      C10    3 C3   C9   H24
CONECT      C9     3 C10  C8   H25
CONECT      C8     3 C9   C7   H26
CONECT      C7     3 C8   C2   H27
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C6   C2   N1
CONECT      N1     3 C1   S1   H28
CONECT      S1     4 N1   O2   O3   C27
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C27    3 S1   C32  C28
CONECT      C32    3 C27  C31  H29
CONECT      C31    3 C32  C30  H30
CONECT      C30    3 C31  C29  H31
CONECT      C29    3 C30  C28  H32
CONECT      C28    3 C27  C29  CL1
CONECT      CL1    1 C28
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 N6
CONECT      H7     1 N6
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C20
CONECT      H14    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C6
CONECT      H24    1 C10
CONECT      H25    1 C9
CONECT      H26    1 C8
CONECT      H27    1 C7
CONECT      H28    1 N1
CONECT      H29    1 C32
CONECT      H30    1 C31
CONECT      H31    1 C30
CONECT      H32    1 C29
END   
HET    3E4             74
HETNAM     3E4 N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4
HETNAM   2 3E4 -yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chloro
HETNAM   3 3E4 benzenesulfonamide
FORMUL      3E4    C32 H31 Cl1 N6 O3 S1

RESIDUE   3E5     97
CONECT      O5     1 C27
CONECT      C27    3 O5   O4   N3
CONECT      O4     2 C27  C28
CONECT      C28    4 O4   C29  H1   H2
CONECT      C29    3 C28  C34  C30
CONECT      C34    3 C29  C33  H3
CONECT      C33    3 C34  C32  H4
CONECT      C32    3 C33  C31  H5
CONECT      C31    3 C32  C30  H6
CONECT      C30    3 C29  C31  H7
CONECT      N3     3 C27  C22  H8
CONECT      C22    4 N3   C    C23  H9
CONECT      C      3 C22  O    N
CONECT      O      1 C
CONECT      C23    4 C22  C24  H10  H11
CONECT      C24    4 C23  C25  C26  H12
CONECT      C25    4 C24  H16  H17  H18
CONECT      C26    4 C24  H13  H14  H15
CONECT      N      3 C    C1   H19
CONECT      C1     4 N    C6   C2   H20
CONECT      C6     3 C1   O3   N1
CONECT      O3     1 C6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H23
CONECT      C4     4 C3   H27  H28  H29
CONECT      C5     4 C3   H24  H25  H26
CONECT      N1     3 C6   C7   H30
CONECT      C7     4 N1   C8   C12  H31
CONECT      C8     4 C7   C9   H32  H33
CONECT      C9     4 C8   C11  C10  H34
CONECT      C11    4 C9   H35  H36  H37
CONECT      C10    4 C9   H38  H39  H40
CONECT      C12    4 C7   O2   C13  H41
CONECT      O2     2 C12  H42
CONECT      C13    3 C12  O1   N2
CONECT      O1     1 C13
CONECT      N2     3 C13  C14  H43
CONECT      C14    3 N2   C21  C15
CONECT      C21    3 C14  C20  H44
CONECT      C20    3 C21  C18  H45
CONECT      C18    3 C20  C19  C17
CONECT      C19    4 C18  H46  H47  H48
CONECT      C17    3 C18  C15  H49
CONECT      C15    3 C14  C17  C16
CONECT      C16    4 C15  H50  H51  H52
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C34
CONECT      H4     1 C33
CONECT      H5     1 C32
CONECT      H6     1 C31
CONECT      H7     1 C30
CONECT      H8     1 N3
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H19    1 N
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C5
CONECT      H30    1 N1
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C12
CONECT      H42    1 O2
CONECT      H43    1 N2
CONECT      H44    1 C21
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C19
CONECT      H48    1 C19
CONECT      H49    1 C17
CONECT      H50    1 C16
CONECT      H51    1 C16
CONECT      H52    1 C16
END   
HET    3E5             97
HETNAM     3E5 N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dim
HETNAM   2 3E5 ethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-
HETNAM   3 3E5 L-leucinamide
FORMUL      3E5    C35 H52 N4 O6

RESIDUE   3E6    137
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      CAA    3 CAB  H8   H9
CONECT      CAB    3 CAA  CAC  CAV
CONECT      CAC    4 CAB  CAD  H10  H11
CONECT      CAD    4 CAC  CAE  CAF  CAS
CONECT      CAE    4 CAD  CAV  H12  H13
CONECT      CAF    4 CAD  CAG  H14  H15
CONECT      CAG    4 CAF  CAH  H16  H17
CONECT      CAH    4 CAG  CAI  CAQ  H18
CONECT      CAI    4 CAH  CAJ  CAK  CAN
CONECT      CAJ    4 CAI  H19  H20  H21
CONECT      CAK    3 CAI  OAM  OAL
CONECT      OAM    2 CAK  C11
CONECT      OAL    1 CAK
CONECT      CAN    4 CAI  CAO  H22  H23
CONECT      CAO    4 CAN  CAP  H24  H25
CONECT      CAP    4 CAO  CAQ  H26  H27
CONECT      CAQ    4 CAH  CAP  CAR  CAS
CONECT      CAR    4 CAQ  H28  H29  H30
CONECT      CAS    4 CAD  CAQ  CAT  H31
CONECT      CAT    4 CAS  CAU  H32  H33
CONECT      CAU    4 CAT  CAV  H34  H35
CONECT      CAV    4 CAB  CAE  CAU  O1
CONECT      O1     2 C1   CAV
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C12
CONECT      O4     2 C4   H36
CONECT      O3     2 C3   H37
CONECT      O2     2 C2   CBI
CONECT      CBI    4 O2   OBL  CBJ  H38
CONECT      OBL    2 CBI  CBM
CONECT      CBM    4 OBL  CBR  CBN  H39
CONECT      CBR    4 CBM  OBS  H40  H41
CONECT      OBS    2 CBR  H42
CONECT      CBN    4 CBM  OBO  CBP  H43
CONECT      OBO    2 CBN  H44
CONECT      CBP    4 CBN  OBQ  CBJ  H45
CONECT      OBQ    2 CBP  H46
CONECT      CBJ    4 CBI  CBP  OBK  H47
CONECT      OBK    2 CBJ  H48
CONECT      C21    4 C31  C11  O21  H49
CONECT      C31    4 C21  C41  O31  H50
CONECT      C41    4 C31  C51  O41  H51
CONECT      C51    4 C41  C61  O51  H52
CONECT      C61    4 C51  O61  H53  H54
CONECT      C11    4 OAM  C21  O51  H55
CONECT      O21    2 C21  H56
CONECT      O31    2 C31  H57
CONECT      O41    2 C41  H58
CONECT      O51    2 C51  C11
CONECT      O61    2 C61  H59
CONECT      C22    4 C32  C12  O22  H60
CONECT      C32    4 C22  C42  O32  H61
CONECT      C42    4 C32  C52  O42  H62
CONECT      C52    4 C42  C62  O52  H63
CONECT      C62    4 C52  O62  H64  H65
CONECT      C12    4 O6   C22  O52  H66
CONECT      O22    2 C22  H67
CONECT      O32    2 C32  H68
CONECT      O42    2 C42  H69
CONECT      O52    2 C52  C12
CONECT      O62    2 C62  H70
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAE
CONECT      H13    1 CAE
CONECT      H14    1 CAF
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 CAG
CONECT      H18    1 CAH
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 CAR
CONECT      H31    1 CAS
CONECT      H32    1 CAT
CONECT      H33    1 CAT
CONECT      H34    1 CAU
CONECT      H35    1 CAU
CONECT      H36    1 O4
CONECT      H37    1 O3
CONECT      H38    1 CBI
CONECT      H39    1 CBM
CONECT      H40    1 CBR
CONECT      H41    1 CBR
CONECT      H42    1 OBS
CONECT      H43    1 CBN
CONECT      H44    1 OBO
CONECT      H45    1 CBP
CONECT      H46    1 OBQ
CONECT      H47    1 CBJ
CONECT      H48    1 OBK
CONECT      H49    1 C21
CONECT      H50    1 C31
CONECT      H51    1 C41
CONECT      H52    1 C51
CONECT      H53    1 C61
CONECT      H54    1 C61
CONECT      H55    1 C11
CONECT      H56    1 O21
CONECT      H57    1 O31
CONECT      H58    1 O41
CONECT      H59    1 O61
CONECT      H60    1 C22
CONECT      H61    1 C32
CONECT      H62    1 C42
CONECT      H63    1 C52
CONECT      H64    1 C62
CONECT      H65    1 C62
CONECT      H66    1 C12
CONECT      H67    1 O22
CONECT      H68    1 O32
CONECT      H69    1 O42
CONECT      H70    1 O62
END   
HET    3E6            137
HETNAM     3E6 Rebaudioside A2
FORMUL      3E6    C44 H70 O23

RESIDUE   3E7     58
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C05  C08  N10  H6
CONECT      C08    4 C07  C09  H7   H8
CONECT      C09    4 C08  H9   H10  H11
CONECT      N10    3 C07  C11  H12
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  N19
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C12  C17  H15
CONECT      N19    3 C16  C20  S22
CONECT      C20    3 N19  C21  H16
CONECT      C21    3 C17  C20  H17
CONECT      S22    4 N19  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    3 S22  C26  C30
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C34
CONECT      C31    3 C29  C32  H21
CONECT      C32    3 C31  C33  H22
CONECT      C33    3 C32  C34  H23
CONECT      C34    3 C30  C33  H24
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 N10
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
END   
HET    3E7             58
HETNAM     3E7 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-
HETNAM   2 3E7 indole-5-carboxamide
FORMUL      3E7    C28 H24 N2 O3 S1

RESIDUE   3E8     65
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   C36
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C1   C8   N9
CONECT      C8     3 C7   C10  H5
CONECT      C12    3 N11  O27  C10
CONECT      C15    3 C17  C14  H6
CONECT      C16    3 C18  C14  H7
CONECT      C17    3 C15  C19  H8
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 C17  C18  H9
CONECT      N22    2 C24  C20
CONECT      C23    3 C25  N21  H10
CONECT      C24    3 N22  C25  H11
CONECT      O26    2 C25  C28
CONECT      C30    4 C32  C29  H12  H13
CONECT      C31    4 C33  C29  H14  H15
CONECT      C32    4 C30  N34  H16  H17
CONECT      C33    4 C31  N34  H18  H19
CONECT      C35    4 N34  H20  H21  H22
CONECT      C36    2 C4   N37
CONECT      N37    1 C36
CONECT      N9     2 C7   N11
CONECT      N11    3 C12  N9   C13
CONECT      O27    1 C12
CONECT      C10    3 C8   C12  H23
CONECT      C13    4 N11  C14  H24  H25
CONECT      C14    3 C15  C16  C13
CONECT      C20    3 C18  N22  N21
CONECT      C25    3 C23  C24  O26
CONECT      N21    2 C23  C20
CONECT      C28    4 O26  C29  H26  H27
CONECT      C29    4 C30  C31  C28  H28
CONECT      N34    3 C32  C33  C35
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C10
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
END   
HET    3E8             65
HETNAM     3E8 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2
HETNAM   2 3E8 -yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitril
HETNAM   3 3E8 e
FORMUL      3E8    C29 H28 N6 O2

RESIDUE   3E9     54
CONECT      C1     4 O1   C2   H1   H2
CONECT      O1     2 C1   PA
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C5   H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C5     4 C3   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H14  H15  H16
CONECT      C9     4 C8   C11  H17  H18
CONECT      C11    4 C9   C12  H19  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H22  H23  H24
CONECT      C15    4 C13  H25  H26  H27
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    2 PA   H28
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H29
CONECT      O2B    2 PB   H30
CONECT      O3B    1 PB
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C15
xxCONECT      H28    1 O1A
xxCONECT      H29    1 O1B
xxCONECT      H30    1 O2B
END   
HET    3E9             54
HETNAM     3E9 (3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrog
HETNAM   2 3E9 en diphosphate
FORMUL      3E9    C15 H30 O7 P2

RESIDUE   3EA     57
CONECT      C13    4 C12 H131 H132 H133
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  O4   C6
CONECT      O4     2 C5   N3
CONECT      N3     2 O4   C2
CONECT      C2     3 N3   C1   C6
CONECT      C1     4 C2   F34  F33  F32
CONECT      F34    1 C1
CONECT      F33    1 C1
CONECT      F32    1 C1
CONECT      C6     3 C5   C2   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   O14
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  N27
CONECT      C21    3 C20  C22  C25
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    3 C22  C26  C28
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  O31  O30
CONECT      O31    2 C29  H31
CONECT      O30    1 C29
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 O31
END   
HET    3EA             57
HETNAM     3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-Y
HETNAM   2 3EA LOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
FORMUL      3EA    C24 H23 F3 N2 O5

RESIDUE   3EB     24
CONECT      C      3 O    CA   OXT
CONECT      O      2 C    H
CONECT      CA     4 C    C2  HA1C HA2C
CONECT      OAB    1 CAL
CONECT      OAD    2 CAL  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAM  C2
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAL    3 OAB  OAD  CAN
CONECT      CAM    3 CAG  CAN  HAM
CONECT      CAN    3 CAH  CAL  CAM
CONECT      OXT    1 C
CONECT      C2     4 CA   CAG H21C H22C
CONECT      H      1 O
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
END   
HET    3EB             24
HETNAM     3EB 3-(2-CARBOXYETHYL)BENZOIC ACID
FORMUL      3EB    C10 H10 O4

RESIDUE   3EC     23
CONECT      OAI    1 CAL
CONECT      CAL    3 OAI  CAK  H1
CONECT      CAK    3 CAL  OAJ  CAH
CONECT      OAJ    2 CAK  CAF
CONECT      CAH    3 CAK  CAG  H2
CONECT      CAG    3 CAH  CAF  H3
CONECT      CAF    3 OAJ  CAG  CAE
CONECT      CAE    4 CAF  SAD  H4   H5
CONECT      SAD    2 CAE  CAC
CONECT      CAC    4 SAD  CAB  H6   H7
CONECT      CAB    4 CAC  NAA  H8   H9
CONECT      NAA    3 CAB  H10  H11
CONECT      H1     1 CAL
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 NAA
CONECT      H11    1 NAA
END   
HET    3EC             23
HETNAM     3EC 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
FORMUL      3EC    C8 H11 N1 O2 S1

RESIDUE   3ED     52
CONECT      C02    4 C03  C07  N01  H1
CONECT      C03    4 C02  C04  O05  H2
CONECT      C04    4 C03  H3   H4   H5
CONECT      C06    4 C07  O05  H6   H7
CONECT      C07    4 C02  C06  C08  C28
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C08  N10  H10  H11
CONECT      C11    3 C24  N10  N12
CONECT      C13    3 C14  N12  N15
CONECT      C14    4 C13  H12  H13  H14
CONECT      C16    3 C17  C23  N15
CONECT      C17    3 C16  C19 CL18
CONECT      C19    3 C17  C21 CL20
CONECT      C21    3 C19  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C16  C22  H17
CONECT      C24    3 C11  C25  H18
CONECT      C25    3 C24  N15  O26
CONECT      C27    4 C28  N10  H19  H20
CONECT      C28    4 C07  C27  H21  H22
CONECT      N01    3 C02  H23  H24
CONECT      N10    3 C09  C11  C27
CONECT      N12    2 C11  C13
CONECT      N15    3 C13  C16  C25
CONECT      O05    2 C03  C06
CONECT      O26    1 C25
CONECT     CL18    1 C17
CONECT     CL20    1 C19
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 N01
CONECT      H24    1 N01
END   
HET    3ED             52
HETNAM     3ED 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-
HETNAM   2 3ED 8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-on
HETNAM   3 3ED e
FORMUL      3ED    C20 H24 Cl2 N4 O2

RESIDUE   3EE     24
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   C1
CONECT      C3     4 C2   C9   H1   H2
CONECT      C9     3 C3   O2   C10
CONECT      O2     1 C9
CONECT      C10    3 C9   O3   O4
CONECT      O3     2 C10  H3
CONECT      O4     1 C10
CONECT      C1     3 C2   C4   C5
CONECT      C4     3 C1   N    C6
CONECT      N      3 C4   H4   H5
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C7   H7
CONECT      C7     3 C8   C5   H8
CONECT      C5     3 C1   C7   H9
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 O3
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C5
END   
HET    3EE             24
HETNAM     3EE 4-(2-aminophenyl)-2,4-dioxobutanoic acid
FORMUL      3EE    C10 H9 N1 O4

RESIDUE   3EF     89
CONECT      OAB    1 CBM
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAK    3 CAH  CAQ  HAK
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAQ    3 CAK  CBP  HAQ
CONECT      CAR    3 CAL  CBP  HAR
CONECT      CBB    4 OBJ  CBP  HBB HBBA
CONECT      OBJ    2 CBB  CBM
CONECT      CBM    3 OAB  OBJ  NBI
CONECT      CBP    3 CAQ  CAR  CBB
CONECT      OAD    1 PBY
CONECT      PBY    4 OAD  OAG  CBX  CBF
CONECT      OAG    2 PBY HOAG
CONECT      CBX    4 PBY  NBI  CBE  HBX
CONECT      NBI    3 CBM  CBX HNBI
CONECT      CBE    4 CBX  CBQ  HBE HBEA
CONECT      CBQ    3 CBE  CAS  CAT
CONECT      CAS    3 CBQ  CAM  HAS
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAI  CAT  HAN
CONECT      CAT    3 CBQ  CAN  HAT
CONECT      OAC    1 CBN
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAO    3 CAJ  CAU  HAO
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAU    3 CAO  CBT  HAU
CONECT      CAV    3 CAP  CBT  HAV
CONECT      CBA    3 CBS  CBU HBAA
CONECT      CBC    4 CBS  CBV  HBC HBCA
CONECT      CBF    4 PBY  CBV  HBF HBFA
CONECT      NBG    2 OBK  CBU
CONECT      OBK    2 NBG  CBS
CONECT      CBN    3 OAC  CBV  N
CONECT      CBS    3 CBA  CBC  OBK
CONECT      CBT    3 CAU  CAV  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      N      3 CBN  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C   HOXT
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
xxCONECT     HOAG    1 OAG
CONECT      HBX    1 CBX
CONECT     HNBI    1 NBI
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HAS    1 CAS
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT      HAT    1 CAT
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBV    1 CBV
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HOXT    1 OXT
END   
HET    3EF             89
HETNAM     3EF N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-p
HETNAM   2 3EF henylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol
HETNAM   3 3EF -5-yl)methyl]propanoyl}-L-tyrosine
FORMUL      3EF    C38 H38 N3 O9 P1

RESIDUE   3EG     16
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      FAC    1 CG
CONECT      FAD    1 CG
CONECT      FAE    1 CG
CONECT      CG     4 CB   FAC  FAD  FAE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    3EG             16
HETNAM     3EG (2S)-2-amino-4,4,4-trifluorobutanoic acid
FORMUL      3EG    C4 H6 F3 N1 O2

RESIDUE   3EH     70
CONECT      C1     3 C2   C3   C12
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   O22
CONECT      C6     3 C4   C5   O23
CONECT      C7     3 N8   S9   O21
CONECT      N10    2 C12  N8
CONECT      C11    4 C12  S9   H4   H5
CONECT      C12    3 C1   N10  C11
CONECT      C15    3 C17  N20  C14
CONECT      C16    3 C18  C14  H6
CONECT      C17    3 C15  C19  H7
CONECT      C18    3 C16  C19  H8
CONECT      C19    3 C17  C18  C13
CONECT      C24    4 O22  H9   H10  H11
CONECT      O28    2 C26  C29
CONECT      C30    4 C31  C29  H12  H13
CONECT      C31    4 C30  N32  H14  H15
CONECT      C33    4 C34  N32  H16  H17
CONECT      C34    4 C33  H18  H19  H20
CONECT      C35    4 C36  N32  H21  H22
CONECT      C36    4 C35  H23  H24  H25
CONECT      O27    1 C26
CONECT      C26    3 O28  O27  N20
CONECT      C29    4 O28  C30  H26  H27
CONECT      N32    3 C31  C33  C35
CONECT      N20    3 C15  C26  H29
CONECT      C14    3 C15  C16  H30
CONECT      C13    4 C19  N8   H31  H32
CONECT      N8     3 C7   N10  C13
CONECT      S9     2 C7   C11
CONECT      O21    1 C7
CONECT      O22    2 C5   C24
CONECT      O23    2 C6   C25
CONECT      C25    4 O23  H33  H34  H35
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H29    1 N20
CONECT      H30    1 C14
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 C25
END   
HET    3EH             70
HETNAM     3EH 3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-o
HETNAM   2 3EH xo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
FORMUL      3EH    C26 H34 N4 O5 S1

RESIDUE   3EI     34
CONECT      C2     3 C3   O1   C22
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C21  N6
CONECT      C7     3 N6   N8   S11
CONECT      C12    3 C9   C13  N20
CONECT      C15    3 C16  N14  N20
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  N20  H6
CONECT      C21    3 C5   C22  H7
CONECT      O1     2 C2   H8
CONECT      N6     3 C5   C7   H9
CONECT      N8     2 C7   C9
CONECT      C9     3 C12  N8   C10
CONECT      C10    3 C9   S11  H10
CONECT      S11    2 C7   C10
CONECT      C13    3 C12  N14  H11
CONECT      N14    2 C15  C13
CONECT      N20    3 C12  C15  C19
CONECT      C22    3 C2   C21  H12
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 O1
CONECT      H9     1 N6
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C22
END   
HET    3EI             34
HETNAM     3EI 4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino
HETNAM   2 3EI ]phenol
FORMUL      3EI    C16 H12 N4 O S

RESIDUE   3EJ     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      C10    4 C5   N11  H10 H10A
CONECT      N11    3 C10  N12  N15
CONECT      N12    2 N11  N13
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  N15  C16
CONECT      N15    2 N11  C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  C22
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  O26
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C27  C31
CONECT      O26    1 C22
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F32
CONECT      C31    3 C25  C30  H31
CONECT      F32    1 C30
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    3EJ             49
HETNAM     3EJ 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-te
HETNAM   2 3EJ trazol-2-yl)methyl]benzoic acid
FORMUL      3EJ    C22 H17 F1 N6 O3

RESIDUE   3EK     59
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C30  H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   N11  C13
CONECT      N11    2 C10  C12
CONECT      C12    3 N8   N11  H12
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  C19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C20
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  H19 H19A H19B
CONECT      C20    3 C17  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  F32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C4   O31  O33
CONECT      O31    1 C30
CONECT      F32    1 C27
CONECT      O33    2 C30 HO33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO33    1 O33
END   
HET    3EK             59
HETSYN     3EK (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyr
HETSYN   2 3EK idin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarb
HETSYN   3 3EK oxylic acid
HETNAM     3EK trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyri
HETNAM   2 3EK din-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarbo
HETNAM   3 3EK xylic acid
FORMUL      3EK    C24 H26 F1 N5 O3

RESIDUE   3EL     71
CONECT      C21    4 C22  C20  H1   H2
CONECT      C22    4 C21  C23  H3   H4
CONECT      C23    4 C22  N6   C24  H5
CONECT      N6     3 C23  H6   H7
CONECT      C24    4 C23  C25  H9   H10
CONECT      C25    4 C24  C20  H11  H12
CONECT      C20    4 C21  C25  N5   H13
CONECT      N5     3 C20  C15  H14
CONECT      C15    3 N5   N3   N4
CONECT      N3     2 C15  C12
CONECT      N4     2 C15  C14
CONECT      C14    3 N4   C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 N3   C13  C7
CONECT      C7     3 C12  C8   C11
CONECT      C8     3 C7   C9   H17
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C9   N2   H19
CONECT      N2     2 C10  C11
CONECT      C11    3 C7   N2   O1
CONECT      O1     2 C11  C3
CONECT      C3     3 O1   C4   C1
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 C4   C6   H21
CONECT      C1     3 C3   C19  C2
CONECT      C19    3 C1   C18  H22
CONECT      C18    3 C19  C17  H23
CONECT      C17    3 C18  C16  H24
CONECT      C16    3 C17  C2   H25
CONECT      C2     3 C1   C16  C6
CONECT      C6     3 C5   C2   N1
CONECT      N1     3 C6   S1   H26
CONECT      S1     4 N1   O2   O3   C26
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C26    3 S1   C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 N6
CONECT      H7     1 N6
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C20
CONECT      H14    1 N5
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C17
CONECT      H25    1 C16
CONECT      H26    1 N1
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    3EL             71
HETNAM     3EL N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4
HETNAM   2 3EL -yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
FORMUL      3EL    C31 H30 N6 O3 S1

RESIDUE   3EM    108
CONECT      C4     3 S3   N5   H1
CONECT      C6     4 C2   O7   H2   H3
CONECT      C15    4 C14  N58  C44  H4
CONECT      C21    3 OD1  O76  N20
CONECT      C1     3 C2   N5   H5
CONECT      C2     3 C6   C1   S3
CONECT      N11    3 C12  C10  H6
CONECT      C12    4 N11  C13  C26  H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C18    3 C19  O61  N58
CONECT      C19    4 C18  N20  C62  H10
CONECT      CF5    4 CF4  H11  H12  H13
CONECT      CF4    4 CF5  NF1  H14  H15
CONECT      NF1    3 CF4  CF2  CE2
CONECT      CF2    4 NF1  CF3  H16  H17
CONECT      CF3    4 CF2  H18  H19  H20
CONECT      CE2    3 NF1  CE1  CE3
CONECT      CE1    3 CE2  CD6  H21
CONECT      CE3    3 CE2  CE4  H22
CONECT      CE4    3 CE3  CD7  H23
CONECT      CD7    3 CE4  CD6  CD2
CONECT      CD6    3 CE1  CD7  OD5
CONECT      OD5    2 CD6  CD4
CONECT      CD4    3 OD5  OD4  CD3
CONECT      OD4    1 CD4
CONECT      CD3    3 CD4  CD2  H24
CONECT      CD2    3 CD7  CD3  CD1
CONECT      CD1    4 CD2  OD1  H25  H26
CONECT      OD1    2 C21  CD1
CONECT      O76    1 C21
CONECT      N20    3 C21  C19  H27
CONECT      C62    4 C19  C68  C64  H28
CONECT      C68    4 C62  H29  H30  H31
CONECT      C64    4 C62  H32  H33  H34
CONECT      O61    1 C18
CONECT      N58    3 C15  C18  H35
CONECT      C44    4 C15  C45  H36  H37
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H38
CONECT      C49    3 C48  C50  H39
CONECT      C50    3 C49  C51  H40
CONECT      C51    3 C50  C52  H41
CONECT      C52    3 C45  C51  H42
CONECT      C13    4 C12  C14  O41  H43
CONECT      O41    2 C13  H44
CONECT      C26    4 C12  C28  H45  H46
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H47
CONECT      C32    3 C31  C33  H48
CONECT      C33    3 C32  C34  H49
CONECT      C34    3 C33  C35  H50
CONECT      C35    3 C28  C34  H51
CONECT      C10    3 N11  O24  O7
CONECT      O24    1 C10
CONECT      O7     2 C6   C10
CONECT      S3     2 C4   C2
CONECT      N5     2 C4   C1
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C1
CONECT      H6     1 N11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 CF5
CONECT      H12    1 CF5
CONECT      H13    1 CF5
CONECT      H14    1 CF4
CONECT      H15    1 CF4
CONECT      H16    1 CF2
CONECT      H17    1 CF2
CONECT      H18    1 CF3
CONECT      H19    1 CF3
CONECT      H20    1 CF3
CONECT      H21    1 CE1
CONECT      H22    1 CE3
CONECT      H23    1 CE4
CONECT      H24    1 CD3
CONECT      H25    1 CD1
CONECT      H26    1 CD1
CONECT      H27    1 N20
CONECT      H28    1 C62
CONECT      H29    1 C68
CONECT      H30    1 C68
CONECT      H31    1 C68
CONECT      H32    1 C64
CONECT      H33    1 C64
CONECT      H34    1 C64
CONECT      H35    1 N58
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C48
CONECT      H39    1 C49
CONECT      H40    1 C50
CONECT      H41    1 C51
CONECT      H42    1 C52
CONECT      H43    1 C13
CONECT      H44    1 O41
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C31
CONECT      H48    1 C32
CONECT      H49    1 C33
CONECT      H50    1 C34
CONECT      H51    1 C35
END   
HET    3EM            108
HETNAM     3EM N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}
HETNAM   2 3EM carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3
HETNAM   3 3EM -thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valin
HETNAM   4 3EM amide
FORMUL      3EM    C43 H51 N5 O8 S1

RESIDUE   3EN     73
CONECT      C1     3 C2   N5   H1
CONECT      C2     3 C1   C6   S3
CONECT      C4     3 N5   S3   H2
CONECT      C6     4 C2   O7   H3   H4
CONECT      C10    3 N11  O24  O7
CONECT      C12    4 C13  C26  N11  H5
CONECT      C13    4 C12  C14  O41  H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  C44  N58  H9
CONECT      N5     2 C1   C4
CONECT      C18    3 C19  N58  O61
CONECT      C19    4 C18  N20  C62  H10
CONECT      C52    3 C51  C45  H11
CONECT      C51    3 C52  C50  H12
CONECT      C50    3 C51  C49  H13
CONECT      C49    3 C50  C48  H14
CONECT      C48    3 C49  C45  H15
CONECT      C45    3 C52  C48  C44
CONECT      C44    4 C15  C45  H16  H17
CONECT      N58    3 C15  C18  H18
CONECT      O61    1 C18
CONECT      N20    3 C19  H19  H20
CONECT      C62    4 C19  C68  C64  H22
CONECT      C68    4 C62  H23  H24  H25
CONECT      C64    4 C62  H26  H27  H28
CONECT      O41    2 C13  H29
CONECT      C26    4 C12  C28  H30  H31
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H32
CONECT      C32    3 C31  C33  H33
CONECT      C33    3 C32  C34  H34
CONECT      C34    3 C33  C35  H35
CONECT      C35    3 C28  C34  H36
CONECT      N11    3 C10  C12  H37
CONECT      O24    1 C10
CONECT      O7     2 C6   C10
CONECT      S3     2 C2   C4
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C52
CONECT      H12    1 C51
CONECT      H13    1 C50
CONECT      H14    1 C49
CONECT      H15    1 C48
CONECT      H16    1 C44
CONECT      H17    1 C44
CONECT      H18    1 N58
CONECT      H19    1 N20
CONECT      H20    1 N20
CONECT      H22    1 C62
CONECT      H23    1 C68
CONECT      H24    1 C68
CONECT      H25    1 C68
CONECT      H26    1 C64
CONECT      H27    1 C64
CONECT      H28    1 C64
CONECT      H29    1 O41
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 N11
END   
HET    3EN             73
HETNAM     3EN N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5
HETNAM   2 3EN -ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
FORMUL      3EN    C28 H36 N4 O4 S1

RESIDUE   3EO     98
CONECT      C1     4 C2   O32  H1   H2
CONECT      C2     4 C1   C3   N5   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C6   N5   H6
CONECT      C6     3 C4   N9   O8
CONECT      C7     3 N18  O17  N5
CONECT      C11    4 C12  N9   H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C15    3 C16  C14  H11
CONECT      C16    3 C15  C20  H12
CONECT      C19    4 C21  C22  C20  N18
CONECT      C21    4 C19  C20  H13  H14
CONECT      O28    1 S25
CONECT      C30    4 C31  C26  H15  H16
CONECT      C31    4 C30  C26  H17  H18
CONECT      C33    3 C34  C35  O32
CONECT      C34    3 C33  C36  C39
CONECT      C35    3 C33  C37  H19
CONECT      C36    3 C34  N38  C41
CONECT      C37    3 C35  C43  N38
CONECT      C39    3 C34  C40  H20
CONECT      C40    3 C39  C42  H21
CONECT      S25    4 O28  O27  C26  N23
CONECT      O27    1 S25
CONECT      C26    4 C30  C31  S25  C29
CONECT      C29    4 C26  H22  H23  H24
CONECT      N23    3 S25  C22  H25
CONECT      C22    3 C19  N23  O24
CONECT      O24    1 C22
CONECT      C20    4 C16  C19  C21  H26
CONECT      C14    4 C15  C13  H27  H28
CONECT      C13    4 C12  C14  H29  H30
CONECT      N9     3 C6   C11  C10
CONECT      C10    4 N9   H31  H32  H33
CONECT      O8     1 C6
CONECT      N18    3 C7   C19  H34
CONECT      O17    1 C7
CONECT      N5     3 C2   C4   C7
CONECT      O32    2 C1   C33
CONECT      C43    3 C37  N45  S44
CONECT      N45    2 C43  C47
CONECT      C47    3 N45  C48  C46
CONECT      C48    4 C47  C50  C49  H38
CONECT      C50    4 C48  H39  H40  H41
CONECT      C49    4 C48  H42  H43  H44
CONECT      C46    3 C47  S44  H45
CONECT      S44    2 C43  C46
CONECT      N38    2 C36  C37
CONECT      C41    3 C36  C42  H47
CONECT      C42    3 C40  C41  O51
CONECT      O51    2 C42  C52
CONECT      C52    4 O51  H48  H49  H50
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C35
CONECT      H20    1 C39
CONECT      H21    1 C40
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 N23
CONECT      H26    1 C20
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C10
CONECT      H34    1 N18
CONECT      H38    1 C48
CONECT      H39    1 C50
CONECT      H40    1 C50
CONECT      H41    1 C50
CONECT      H42    1 C49
CONECT      H43    1 C49
CONECT      H44    1 C49
CONECT      H45    1 C46
CONECT      H47    1 C41
CONECT      H48    1 C52
CONECT      H49    1 C52
CONECT      H50    1 C52
END   
HET    3EO             98
HETNAM     3EO (4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1
HETNAM   2 3EO ,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[
HETNAM   3 3EO (1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triaza
HETNAM   4 3EO tricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide
FORMUL      3EO    C37 H46 N6 O7 S2

RESIDUE   3EP     22
CONECT      P1     3 C1   C3   C5
CONECT      C1     4 P1   C2   H12  H11
CONECT      C2     4 C1   H23  H22  H21
CONECT      C3     4 P1   C4   H32  H31
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     4 P1   C6   H52  H51
CONECT      C6     4 C5   H63  H62  H61
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H63    1 C6
CONECT      H62    1 C6
CONECT      H61    1 C6
END   
HET    3EP             22
HETNAM     3EP TRIETHYLPHOSPHANE
FORMUL      3EP    C6 H15 P1

RESIDUE   3EQ     69
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   S21
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 C10  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S17  C19
CONECT      S17    2 C16  C18
CONECT      C18    4 S17  H18 H18A H18B
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C13  C19  H20
CONECT      S21    4 N5   O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    3 S21  C25  C38
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O28  C33
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    3 C29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30 HO32
CONECT      C33    3 C27  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C24  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HO32    1 O32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    3EQ             69
HETNAM     3EQ [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]su
HETNAM   2 3EQ lfamoyl}naphthalen-1-yl)oxy]acetic acid
FORMUL      3EQ    C30 H31 N1 O5 S2

RESIDUE   3ER     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C13    4 S12  H4   H5   H6
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   C9   H18
CONECT      N8     3 C7   S12  H19
CONECT      C9     3 C7   O11  OXT
CONECT      O11    1 C9
CONECT      S12    4 C13  N8   O14  O15
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H17    1 C5
CONECT      H18    1 C7
CONECT      H19    1 N8
CONECT      OXT    2 C9   HXT
CONECT      HXT    1 OXT
END   
HET    3ER             26
HETNAM     3ER (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic ac
HETNAM   2 3ER id
FORMUL      3ER    C9 H10 Cl1 N1 O4 S1

RESIDUE   3ES     89
CONECT      CBM    3 OAB  OBJ  NBI
CONECT      OAB    1 CBM
CONECT      OBJ    2 CBM  CBB
CONECT      CBB    4 OBJ  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAQ  CAR
CONECT      CAQ    3 CBP  CAK  HAQ
CONECT      CAK    3 CAQ  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAR    3 CBP  CAL  HAR
CONECT      OAD    1 PBY
CONECT      PBY    4 OAD  OAG  CBX  CBF
CONECT      OAG    2 PBY  HAG
CONECT      CBX    4 PBY  NBI  CBE  HBX
CONECT      NBI    3 CBM  CBX  HBI
CONECT      CBE    4 CBX  CBQ HBE1 HBE2
CONECT      CBQ    3 CBE  CAS  CAT
CONECT      CAS    3 CBQ  CAM  HAS
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAI  CAT  HAN
CONECT      CAT    3 CBQ  CAN  HAT
CONECT      CBC    4 CBS  CBV HBC1 HBC2
CONECT      CBS    3 CBC  CBA  OBK
CONECT      CBA    3 CBS  CBU  HBA
CONECT      OBK    2 CBS  NBG
CONECT      NBG    2 OBK  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBT    3 CBU  CAU  CAV
CONECT      CAU    3 CBT  CAO  HAU
CONECT      CAO    3 CAU  CAJ  HAO
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAV    3 CBT  CAP  HAV
CONECT      CBF    4 PBY  CBV HBF1 HBF2
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      CBN    3 CBV  OAC  N
CONECT      OAC    1 CBN
CONECT      N      3 CBN  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
xxCONECT      HAG    1 OAG
CONECT      HBX    1 CBX
CONECT      HBI    1 NBI
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HAS    1 CAS
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT      HAT    1 CAT
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBV    1 CBV
CONECT      HBA    1 CBA
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAO    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    3ES             89
HETNAM     3ES [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S
HETNAM   2 3ES )-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL
HETNAM   3 3ES )PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PR
HETNAM   4 3ES OPYL}AMINO)-3-(4-HYDROXY-PHENYL)
FORMUL      3ES    C38 H38 N3 O9 P1

RESIDUE   3ET     50
CONECT      O35    1 C34
CONECT      C34    3 O35  C36  O33
CONECT      C36    4 C34  C38  N37  H36
CONECT      C38    4 C36  O39  H38 H38A
CONECT      O39    2 C38 HO39
CONECT      N37    3 C36 HN37 HN3A
CONECT      O33    2 C34  C32
CONECT      C32    4 O33  C22  H32 H32A
CONECT      C22    4 C32  N1   C25  H22
CONECT      N1     3 C22  HN1 HN1A
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25  C30
CONECT      C30    4 O15  C24  H30 H30A
CONECT      C24    4 C30  C27  N3   H24
CONECT      C27    3 C24  O14  O12
CONECT      O14    1 C27
CONECT      O12    2 C27 HO12
CONECT      N3     3 C24  C21  HN3
CONECT      C21    3 N3   O9   C18
CONECT      O9     1 C21
CONECT      C18    3 C21  C3   C15
CONECT      C3     3 C18  O3   C6
CONECT      O3     2 C3   HO3
CONECT      C6     3 C3   O6   C9
CONECT      O6     2 C6   HO6
CONECT      C9     3 C6   C12  H9
CONECT      C12    3 C9   C15  H12
CONECT      C15    3 C18  C12  H15
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HO39    1 O39
CONECT     HN37    1 N37
CONECT     HN3A    1 N37
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H24    1 C24
CONECT     HO12    1 O12
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    3ET             50
HETNAM     3ET O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydr
HETNAM   2 3ET oxyphenyl)carbonyl]-L-serine
FORMUL      3ET    C16 H21 N3 O10

RESIDUE   3EU     18
CONECT      C12    3 C13  O14  OXT
CONECT      C13    4 C12  C15  H4   H5
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  CL2
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C15  C19  H8
CONECT      O14    1 C12
CONECT      CL1    1 C19
CONECT      CL2    1 C17
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    3EU             18
HETNAM     3EU (3,5-dichlorophenyl)acetic acid
FORMUL      3EU    C8 H6 Cl2 O2

RESIDUE   3EV     74
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    3EV             74
HETSYN     3EV 1alpha,25-dihydroxy-3-epi-vitamin D3
HETNAM     3EV (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-t
HETNAM   2 3EV riene-1,3,25-triol
FORMUL      3EV    C27 H44 O3

RESIDUE   3EW     42
CONECT      O3     2 C16  H1
CONECT      C4     3 C5   F1   C3
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   C1
CONECT      N1     3 C5   C8   H2
CONECT      C7     3 C6   N2   O1
CONECT      C8     3 N1   C9   C13
CONECT      N2     3 C7   O2   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  BR1
CONECT      C12    3 C11  C13  H6
CONECT      N3     3 C14  C17  C2
CONECT      C13    3 C8   C12  CL1
CONECT      C14    3 N3   N4   H7
CONECT      C15    4 O2   C16  H8   H9
CONECT      N4     2 C14  C3
CONECT      BR1    1 C11
CONECT      CL1    1 C13
CONECT      F1     1 C4
CONECT      C3     3 C4   N4   C2
CONECT      C17    4 N3   H10  H11  H12
CONECT      C2     3 N3   C3   C1
CONECT      C1     3 C6   C2   H13
CONECT      O1     1 C7
CONECT      O2     2 N2   C15
CONECT      C16    4 O3   C15  H14  H15
CONECT      H1     1 O3
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C1
CONECT      H14    1 C16
CONECT      H15    1 C16
END   
HET    3EW             42
HETNAM     3EW 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxy
HETNAM   2 3EW ethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
FORMUL      3EW    C17 H15 Br1 Cl1 F1 N4 O3

RESIDUE   3EX     45
CONECT      O3     2 N2   C9
CONECT      C4     3 C5   O1   C1
CONECT      C5     3 C4   C6   C3
CONECT      O4     2 C19  H1
CONECT      C6     3 C5   C7   N3
CONECT      N1     2 C3   C2
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   N2   O2
CONECT      N2     3 O3   C8   H2
CONECT      C9     4 O3   C19  H3   H4
CONECT      C10    3 C11  N3   C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      N3     3 C6   C10  H7
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  F1
CONECT      F1     1 C15
CONECT      C16    4 C13  C18  C17  H9
CONECT      C18    4 C16  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C3     3 C5   N1   H14
CONECT      C2     3 N1   C1   H15
CONECT      O1     2 C4   C7
CONECT      C1     3 C4   C2   H16
CONECT      O2     1 C8
CONECT      C19    4 O4   C9   H17  H18
CONECT      H1     1 O4
CONECT      H2     1 N2
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 N3
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C19
CONECT      H18    1 C19
END   
HET    3EX             45
HETNAM     3EX 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyeth
HETNAM   2 3EX oxy)furo[3,2-c]pyridine-2-carboxamide
FORMUL      3EX    C19 H18 F1 N3 O4

RESIDUE   3EY     46
CONECT      O3     2 C19  H1
CONECT      C4     3 C8   C3   C1
CONECT      C5     3 N1   C7   C3
CONECT      C6     3 N1   N2   H2
CONECT      N1     3 C5   C6   C2
CONECT      C7     3 C5   N2   H3
CONECT      C8     3 C4   N4   O1
CONECT      N2     2 C6   C7
CONECT      C9     3 C10  N3   C14
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C15
CONECT      N3     3 C9   C3   H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C9   C13  F1
CONECT      C15    4 C12  C17  C16  H8
CONECT      N4     3 C8   O2   H9
CONECT      F1     1 C14
CONECT      C17    4 C15  C16  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C3     3 C4   C5   N3
CONECT      C2     3 N1   C1   H14
CONECT      C1     3 C4   C2   H15
CONECT      O1     1 C8
CONECT      O2     2 N4   C18
CONECT      C18    4 O2   C19  H16  H17
CONECT      C19    4 O3   C18  H18  H19
CONECT      H1     1 O3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N3
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 N4
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
END   
HET    3EY             46
HETNAM     3EY 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyeth
HETNAM   2 3EY oxy)imidazo[1,5-a]pyridine-7-carboxamide
FORMUL      3EY    C19 H19 F1 N4 O3

RESIDUE   3EZ     74
CONECT      NBA    3 CAW  CBG  H1
CONECT      CAW    4 NBA  CAS  H2   H3
CONECT      CAS    4 CAW  CAU  H4   H5
CONECT      CAU    4 CAS  NAY  H6   H7
CONECT      NAY    2 CAU  CBG
CONECT      CBG    3 NBA  NAY  CBM
CONECT      CBM    3 CBG  CAQ  CAG
CONECT      CAQ    3 CBM  CBI  H8
CONECT      CAG    3 CBM  CAC  H9
CONECT      CAC    3 CAG  CAE  H10
CONECT      CAE    3 CAC  CBI  H11
CONECT      CBI    3 CAQ  CAE  NBC
CONECT      NBC    3 CBI  CBE  H12
CONECT      CBE    3 NBC  OAA  CBK
CONECT      OAA    1 CBE
CONECT      CBK    3 CBE  CAJ  CAI
CONECT      CAJ    3 CBK  CAN  H13
CONECT      CAN    3 CAJ  CBO  H14
CONECT      CAI    3 CBK  CAM  H15
CONECT      CAM    3 CAI  CBO  H16
CONECT      CBO    3 CAN  CAM  CBP
CONECT      CBP    3 CBO  CAP  CAO
CONECT      CAP    3 CBP  CAL  H17
CONECT      CAL    3 CAP  CBL  H18
CONECT      CAO    3 CBP  CAK  H19
CONECT      CAK    3 CAO  CBL  H20
CONECT      CBL    3 CAL  CAK  CBF
CONECT      CBF    3 CBL  OAB  NBD
CONECT      OAB    1 CBF
CONECT      NBD    3 CBF  CBJ  H21
CONECT      CBJ    3 NBD  CAR  CAF
CONECT      CAR    3 CBJ  CBN  H22
CONECT      CAF    3 CBJ  CAD  H23
CONECT      CAD    3 CAF  CAH  H24
CONECT      CAH    3 CAD  CBN  H25
CONECT      CBN    3 CAR  CAH  CBH
CONECT      CBH    3 CBN  NAZ  NBB
CONECT      NAZ    2 CBH  CAV
CONECT      CAV    4 NAZ  CAT  H26  H27
CONECT      CAT    4 CAV  CAX  H28  H29
CONECT      CAX    4 CAT  NBB  H30  H31
CONECT      NBB    3 CBH  CAX  H32
CONECT      H1     1 NBA
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAQ
CONECT      H9     1 CAG
CONECT      H10    1 CAC
CONECT      H11    1 CAE
CONECT      H12    1 NBC
CONECT      H13    1 CAJ
CONECT      H14    1 CAN
CONECT      H15    1 CAI
CONECT      H16    1 CAM
CONECT      H17    1 CAP
CONECT      H18    1 CAL
CONECT      H19    1 CAO
CONECT      H20    1 CAK
CONECT      H21    1 NBD
CONECT      H22    1 CAR
CONECT      H23    1 CAF
CONECT      H24    1 CAD
CONECT      H25    1 CAH
CONECT      H26    1 CAV
CONECT      H27    1 CAV
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      H30    1 CAX
CONECT      H31    1 CAX
CONECT      H32    1 NBB
END   
HET    3EZ             74
HETNAM     3EZ N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]bip
HETNAM   2 3EZ henyl-4,4'-dicarboxamide
FORMUL      3EZ    C34 H32 N6 O2

RESIDUE   3F0     17
CONECT      OAB    1 CAH
CONECT      CAH    3 OAB  OAC  CAK
CONECT      OAC    2 CAH  H1
CONECT      CAK    3 CAH  CAG  CAI
CONECT      CAG    3 CAK  CAE  H2
CONECT      CAE    3 CAG  CAF  H3
CONECT      CAF    3 CAE  CAJ  H4
CONECT      CAJ    3 CAF  FAD  CAI
CONECT      FAD    1 CAJ
CONECT      CAI    3 CAK  CAJ  NAA
CONECT      NAA    3 CAI  H5   H6
CONECT      H1     1 OAC
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 NAA
CONECT      H6     1 NAA
END   
HET    3F0             17
HETSYN     3F0 3-fluoroanthranilate
HETNAM     3F0 2-azanyl-3-fluoranyl-benzoic acid
FORMUL      3F0    C7 H6 F1 N1 O2

RESIDUE   3F1     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   H4
CONECT      O5     1 S10
CONECT      C6     4 S12  H6   H6A  H6B
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   S10
CONECT      S10    4 O5   C9   N11  O16
CONECT      N11    2 S10  S12
CONECT      S12    3 C6   N11  C13
CONECT      C13    3 S12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C19  H15
CONECT      O16    1 S10
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C24  C26  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    3F1             48
HETSYN     3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzen
HETSYN   2 3F1 esulfonamide
HETNAM     3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanyliden
HETNAM   2 3F1 e}-4-methylbenzenesulfonamide
FORMUL      3F1    C21 H21 N1 O3 S2

RESIDUE   3F2     68
CONECT      NAY    3 CAU  CBE  H1
CONECT      CAU    4 NAY  CAS  H3   H4
CONECT      CAS    4 CAU  NAW  H5   H6
CONECT      NAW    2 CAS  CBE
CONECT      CBE    3 NAY  NAW  CBK
CONECT      CBK    3 CBE  CAQ  CAG
CONECT      CAQ    3 CBK  CBG  H10
CONECT      CAG    3 CBK  CAC  H11
CONECT      CAC    3 CAG  CAE  H12
CONECT      CAE    3 CAC  CBG  H13
CONECT      CBG    3 CAQ  CAE  NBA
CONECT      NBA    3 CBG  CBC  H14
CONECT      CBC    3 NBA  OAA  CBI
CONECT      OAA    1 CBC
CONECT      CBI    3 CBC  CAJ  CAI
CONECT      CAJ    3 CBI  CAN  H15
CONECT      CAN    3 CAJ  CBM  H16
CONECT      CAI    3 CBI  CAM  H17
CONECT      CAM    3 CAI  CBM  H18
CONECT      CBM    3 CAN  CAM  CBN
CONECT      CBN    3 CBM  CAP  CAO
CONECT      CAP    3 CBN  CAL  H19
CONECT      CAL    3 CAP  CBJ  H20
CONECT      CAO    3 CBN  CAK  H21
CONECT      CAK    3 CAO  CBJ  H22
CONECT      CBJ    3 CAL  CAK  CBD
CONECT      CBD    3 CBJ  OAB  NBB
CONECT      OAB    1 CBD
CONECT      NBB    3 CBD  CBH  H23
CONECT      CBH    3 NBB  CAR  CAF
CONECT      CAR    3 CBH  CBL  H24
CONECT      CAF    3 CBH  CAD  H25
CONECT      CAD    3 CAF  CAH  H26
CONECT      CAH    3 CAD  CBL  H27
CONECT      CBL    3 CAR  CAH  CBF
CONECT      CBF    3 CBL  NAX  NAZ
CONECT      NAX    3 CBF  CAT  H28
CONECT      CAT    4 NAX  CAV  H29  H2
CONECT      CAV    4 CAT  NAZ  H30  H7
CONECT      NAZ    2 CBF  CAV
CONECT      H1     1 NAY
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H10    1 CAQ
CONECT      H11    1 CAG
CONECT      H12    1 CAC
CONECT      H13    1 CAE
CONECT      H14    1 NBA
CONECT      H15    1 CAJ
CONECT      H16    1 CAN
CONECT      H17    1 CAI
CONECT      H18    1 CAM
CONECT      H19    1 CAP
CONECT      H20    1 CAL
CONECT      H21    1 CAO
CONECT      H22    1 CAK
CONECT      H23    1 NBB
CONECT      H24    1 CAR
CONECT      H25    1 CAF
CONECT      H26    1 CAD
CONECT      H27    1 CAH
CONECT      H28    1 NAX
CONECT      H29    1 CAT
CONECT      H30    1 CAV
CONECT      H2     1 CAT
CONECT      H7     1 CAV
END   
HET    3F2             68
HETSYN     3F2 BPH-1358
HETNAM     3F2 N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]bipheny
HETNAM   2 3F2 l-4,4'-dicarboxamide
FORMUL      3F2    C32 H28 N6 O2

RESIDUE   3F3     53
CONECT      C      4 O    HC1  HC2  HC3
CONECT      O      2 C    C1
CONECT      C1     3 O    C22  C2
CONECT      C22    3 C1   C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C3   H20
CONECT      C3     3 C20  C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     3 C4   O1   N
CONECT      O1     2 C5   C6
CONECT      C6     3 O1   N1   C7
CONECT      N1     2 C6   N
CONECT      N      2 C5   N1
CONECT      C7     3 C6   S    C8
CONECT      S      2 C7   C19
CONECT      C19    3 S    C18  C14
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C8
CONECT      C8     3 C7   C14  O2
CONECT      O2     2 C8   C9
CONECT      C9     4 O2   C13  C10  H9
CONECT      C13    4 C9   C12 H131 H132
CONECT      C12    4 C13  N2  H121 H122
CONECT      N2     3 C12  C11  HA
CONECT      C11    4 N2   C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H22    1 C22
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HA     1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    3F3             53
HETNAM     3F3 4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL
HETNAM   2 3F3 }-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE
FORMUL      3F3    C23 H23 N3 O3 S1

RESIDUE   3F4     28
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C8
CONECT      N1     3 C13  C6   H1
CONECT      C6     3 N1   C3   N
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C      3 C5   O    C1
CONECT      O      2 C    H
CONECT      C1     3 C    C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      N      2 C6   C7
CONECT      C7     3 N    C8   C12
CONECT      C8     3 C13  C7   C9
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H      1 O
CONECT      HA     1 C1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    3F4             28
HETNAM     3F4 2-(4-hydroxyphenyl)-3H-quinazolin-4-one
FORMUL      3F4    C14 H10 N2 O2

RESIDUE   3F5     44
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C4     3 N1   C8   N10
CONECT      N5     3 C6   C9   C11
CONECT      C6     3 N5   N7   N20
CONECT      N7     2 C6   C8
CONECT      C8     3 C4   N7   C9
CONECT      C9     3 N3   N5   C8
CONECT      N10    3 C4  HN10 HN1A
CONECT      C11    4 N5   O12  C15  H11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C16  H13
CONECT      C14    4 C13  C15  O19  H14
CONECT      C15    4 C11  C14  O18  H15
CONECT      C16    4 C13  O17  H16 H16A
CONECT      O17    2 C16  C22
CONECT      O18    2 C15 HO18
CONECT      O19    2 C14 HO19
CONECT      N20    3 C6   C21 HN20
CONECT      C21    4 N20  H21 H21A H21B
CONECT      C22    4 O17  C23  H22 H22A
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23 HN25 HN2A
CONECT      H2     1 C2
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    3F5             44
HETNAM     3F5 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
FORMUL      3F5    C13 H19 N7 O5

RESIDUE   3F6     64
CONECT      NAU    3 CAQ  CAY  H1
CONECT      CAQ    4 NAU  CAM  H2   H3
CONECT      CAM    4 CAQ  CAO  H4   H5
CONECT      CAO    4 CAM  NAS  H6   H7
CONECT      NAS    2 CAO  CAY
CONECT      CAY    3 NAU  NAS  CBA
CONECT      CBA    3 CAY  CAI  CAE
CONECT      CAI    3 CBA  CBI  H8
CONECT      CAE    3 CBA  CAG  H9
CONECT      CAG    3 CAE  CBG  H10
CONECT      CBG    3 CAG  CAK  CBI
CONECT      CAK    3 CBG  CBE  H11
CONECT      CBI    3 CAI  CBG  NAW
CONECT      NAW    3 CBI  CBE  H12
CONECT      CBE    3 CAK  NAW  CBC
CONECT      CBC    3 CBE  CAB  CAA
CONECT      CAB    3 CBC  CAD  H13
CONECT      CAD    3 CAB  CBD  H14
CONECT      CAA    3 CBC  CAC  H15
CONECT      CAC    3 CAA  CBD  H16
CONECT      CBD    3 CAD  CAC  CBF
CONECT      CBF    3 CBD  CAL  NAX
CONECT      CAL    3 CBF  CBH  H17
CONECT      NAX    3 CBF  CBJ  H18
CONECT      CBJ    3 NAX  CAJ  CBH
CONECT      CAJ    3 CBJ  CBB  H19
CONECT      CBH    3 CAL  CBJ  CAH
CONECT      CAH    3 CBH  CAF  H20
CONECT      CAF    3 CAH  CBB  H21
CONECT      CBB    3 CAJ  CAF  CAZ
CONECT      CAZ    3 CBB  NAT  NAV
CONECT      NAT    2 CAZ  CAP
CONECT      CAP    4 NAT  CAN  H22  H23
CONECT      CAN    4 CAP  CAR  H24  H25
CONECT      CAR    4 CAN  NAV  H26  H27
CONECT      NAV    3 CAZ  CAR  H28
CONECT      H1     1 NAU
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAI
CONECT      H9     1 CAE
CONECT      H10    1 CAG
CONECT      H11    1 CAK
CONECT      H12    1 NAW
CONECT      H13    1 CAB
CONECT      H14    1 CAD
CONECT      H15    1 CAA
CONECT      H16    1 CAC
CONECT      H17    1 CAL
CONECT      H18    1 NAX
CONECT      H19    1 CAJ
CONECT      H20    1 CAH
CONECT      H21    1 CAF
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAN
CONECT      H25    1 CAN
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 NAV
END   
HET    3F6             64
HETNAM     3F6 2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin
HETNAM   2 3F6 -2-yl)-1H-indole]
FORMUL      3F6    C30 H28 N6

RESIDUE   3F7     28
CONECT      OAA    1 CAO
CONECT      CAO    3 OAA  CAI  NAS
CONECT      CAI    3 CAO  CAJ  H1
CONECT      CAJ    3 CAI  CAP  H2
CONECT      CAP    3 CAJ  OAB  NAS
CONECT      OAB    1 CAP
CONECT      NAS    3 CAO  CAP  CAM
CONECT      CAM    3 NAS  CAF  CAE
CONECT      CAF    3 CAM  CAH  H3
CONECT      CAH    3 CAF  CAN  H4
CONECT      CAE    3 CAM  CAG  H5
CONECT      CAG    3 CAE  CAN  H6
CONECT      CAN    3 CAH  CAG  NAT
CONECT      NAT    3 CAN  CAQ  CAR
CONECT      CAQ    3 NAT  OAC  CAK
CONECT      OAC    1 CAQ
CONECT      CAK    3 CAQ  CAL  H7
CONECT      CAL    3 CAK  CAR  H8
CONECT      CAR    3 NAT  CAL  OAD
CONECT      OAD    1 CAR
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAK
CONECT      H8     1 CAL
END   
HET    3F7             28
HETNAM     3F7 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
FORMUL      3F7    C14 H8 N2 O4

RESIDUE   3F8     38
CONECT      OAA    1 CAQ
CONECT      CAQ    3 OAA  CAE  NAU
CONECT      CAE    3 CAQ  CAF  H1
CONECT      CAF    3 CAE  CAR  H2
CONECT      CAR    3 CAF  OAB  NAU
CONECT      OAB    1 CAR
CONECT      NAU    3 CAQ  CAR  CAM
CONECT      CAM    4 NAU  CAK  H3   H4
CONECT      CAK    4 CAM  OAO  H5   H6
CONECT      OAO    2 CAK  CAI
CONECT      CAI    4 OAO  CAJ  H7   H8
CONECT      CAJ    4 CAI  OAP  H9   H10
CONECT      OAP    2 CAJ  CAL
CONECT      CAL    4 OAP  CAN  H11  H12
CONECT      CAN    4 CAL  NAV  H13  H14
CONECT      NAV    3 CAN  CAS  CAT
CONECT      CAS    3 NAV  OAC  CAG
CONECT      OAC    1 CAS
CONECT      CAG    3 CAS  CAH  H15
CONECT      CAH    3 CAG  CAT  H16
CONECT      CAT    3 NAV  CAH  OAD
CONECT      OAD    1 CAT
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAG
CONECT      H16    1 CAH
END   
HET    3F8             38
HETNAM     3F8 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyr
HETNAM   2 3F8 role-2,5-dione)
FORMUL      3F8    C14 H16 N2 O6

RESIDUE   3F9     67
CONECT      N1     3 C17  C26  C27
CONECT      C4     3 C10  C3   H1
CONECT      C5     3 C1   C12  H2
CONECT      C6     3 C13  C2   H3
CONECT      C7     3 C8   C12  H4
CONECT      C8     3 C7   C14  H5
CONECT      C10    3 C4   C16  H6
CONECT      C13    3 C6   C11  C12
CONECT      C15    3 C9   C16  C18
CONECT      C17    3 N1   C14  O1
CONECT      C20    4 C21  C22  H7   H8
CONECT      C21    4 C20  C24  H9   H10
CONECT      C22    4 C20  N2   H11  H12
CONECT      C24    4 C21  C26  C23  H13
CONECT      C26    4 N1   C24  H14  H15
CONECT      C28    4 C27  O2   H16  H17
CONECT      C1     3 C5   C2   H18
CONECT      C2     3 C6   C1   H19
CONECT      C3     3 C4   C9   H20
CONECT      C9     3 C15  C3   H21
CONECT      C11    3 C13  C14  H22
CONECT      C12    3 C5   C7   C13
CONECT      C14    3 C8   C17  C11
CONECT      C16    3 C10  C15  C19
CONECT      C18    4 C15  C25  H23  H24
CONECT      C19    4 C16  C25  H25  H26
CONECT      C23    4 C24  N2   H27  H28
CONECT      C25    4 C18  C19  N2   H29
CONECT      C27    4 N1   C28  H30  H31
CONECT      N2     3 C22  C23  C25
CONECT      O1     1 C17
CONECT      O2     2 C28  C33
CONECT      C33    4 O2   H33  H34  H35
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C9
CONECT      H22    1 C11
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C33
END   
HET    3F9             67
HETNAM     3F9 N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]me
HETNAM   2 3F9 thyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
FORMUL      3F9    C29 H34 N2 O2

RESIDUE   3FA     14
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C3   C2
CONECT      C3     3 C1   F1   C5
CONECT      F1     1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C1   C4   O2
CONECT      O2     2 C2   HO2
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO2    1 O2
END   
HET    3FA             14
HETSYN     3FA 3-FLUOROCATECHOL
HETNAM     3FA 3-FLUOROBENZENE-1,2-DIOL
FORMUL      3FA    C6 H5 F1 O2

RESIDUE   3FB     26
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   CCC  HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CH   HE1
CONECT      CH     3 CE1  CE2  HH
CONECT      CE2    3 CH   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CCC    4 CA   C    HC1  HC2
CONECT      C      3 CCC  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 CH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HC1    1 CCC
CONECT      HC2    1 CCC
CONECT      HXT    1 OXT
END   
HET    3FB             26
HETNAM     3FB (3S)-3-AMINO-4-PHENYLBUTANOIC ACID
FORMUL      3FB    C10 H13 N1 O2

RESIDUE   3FC     73
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C31  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11  C27  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  N13  O16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  O16  C17
CONECT      O16    2 C12  C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C20  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      C27    4 C10  C28  C29  C30
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    4 C27 H301 H302 H303
CONECT      C33    3 O34  N35  C31
CONECT      O34    1 C33
CONECT      N35    3 C33  N36  H35
CONECT      N36    3 N35  C37  C40
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  O39 H381 H382
CONECT      O39    2 C38  C40
CONECT      C40    3 N36  O39  O41
CONECT      O41    1 C40
CONECT      C31    3 C5   C33  O32
CONECT      O32    1 C31
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H35    1 N35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    3FC             73
HETNAM     3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3
HETNAM   2 3FC ,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-
HETNAM   3 3FC OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
FORMUL      3FC    C26 H32 F3 N5 O7

RESIDUE   3FD     61
CONECT      C18    3 C17  C13  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17 CL20  C15
CONECT     CL20    1 C16
CONECT      C15    3 C16  C14 CL21
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C12
CONECT      C12    4 C13  N11  H12 H12A
CONECT      N11    3 C12  C6  HN11
CONECT      C6     3 N11  N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C4   C9
CONECT      C4     3 C8   N10  N1
CONECT      N10    3 C4  HN10 HN1A
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N5
CONECT      N5     3 C6   C9   C21
CONECT      C21    4 N5   O22  C24  H21
CONECT      O22    2 C21  C23
CONECT      C24    4 C21  O26  C25  H24
CONECT      O26    2 C24 HO26
CONECT      C25    4 C24  O27  C23  H25
CONECT      O27    2 C25 HO27
CONECT      C23    4 O22  C25  C28  H23
CONECT      C28    4 C23  O29  H28 H28A
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  C35
CONECT      C37    2 C34  N38
CONECT      N38    1 C37
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT     CL21    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN11    1 N11
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     HO26    1 O26
CONECT      H25    1 C25
CONECT     HO27    1 O27
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    3FD             61
HETNAM     3FD 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)met
HETNAM   2 3FD hylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxym
HETNAM   3 3FD ethyl]benzonitrile
FORMUL      3FD    C25 H23 Cl2 N7 O4

RESIDUE   3FE     38
CONECT      N3     2 C9   C12
CONECT      C4     3 C3   C5   H1
CONECT      N2     2 C11  C12
CONECT      C7     3 C8   C5   C10
CONECT      C6     3 C1   C5   H2
CONECT      C9     3 N3   N1   C10
CONECT      C13    4 N4   C14  H3   H4
CONECT      C8     3 C7   N1   H5
CONECT      N5     1 C17
CONECT      C16    4 N4   C15  H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   C17
CONECT      C5     3 C4   C7   C6
CONECT      N1     3 C9   C8   H10
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 N2   C10  N4
CONECT      C12    3 N3   N2   H11
CONECT      N4     3 C13  C16  C11
CONECT      C14    4 C13  O1   H12  H13
CONECT      O1     2 C14  C15
CONECT      C15    4 C16  O1   H14  H15
CONECT      C17    2 N5   C3
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 N1
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
END   
HET    3FE             38
HETNAM     3FE 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]b
HETNAM   2 3FE enzonitrile
FORMUL      3FE    C17 H15 N5 O1

RESIDUE   3FF     52
CONECT      OAA    1 CAU
CONECT      OAB    2 CAO HOAB
CONECT      OAC    2 CBE HOAC
CONECT      FAD    1 CAV
CONECT      FAE    1 CAX
CONECT      CAF    3 CAJ  CAV  HAF
CONECT      CAG    3 CAK  CAW  HAG
CONECT      CAH    3 CAI  CAY  HAH
CONECT      CAI    3 CAH  CAZ  HAI
CONECT      CAJ    3 CAF  CBB  HAJ
CONECT      CAK    3 CAG  CBC  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAW  CBA  HAM
CONECT      CAN    3 CAY  CBD  HAN
CONECT      CAO    4 OAB  CBE  HAO HAOA
CONECT      CAP    4 CAQ  CAZ  HAP HAPA
CONECT      CAQ    4 CAP  CBA  HAQ HAQA
CONECT      CAR    4 OAT  CBE  HAR HARA
CONECT      NAS    3 CAW  CBB HNAS
CONECT      OAT    2 CAR  CAY
CONECT      CAU    3 OAA  CBC  CBD
CONECT      CAV    3 FAD  CAF  CAL
CONECT      CAW    3 CAG  CAM  NAS
CONECT      CAX    3 FAE  CAL  CBB
CONECT      CAY    3 CAH  CAN  OAT
CONECT      CAZ    3 CAI  CAP  CBD
CONECT      CBA    3 CAM  CAQ  CBC
CONECT      CBB    3 CAJ  NAS  CAX
CONECT      CBC    3 CAK  CAU  CBA
CONECT      CBD    3 CAN  CAU  CAZ
CONECT      CBE    4 OAC  CAO  CAR  HBE
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HBE    1 CBE
END   
HET    3FF             52
HETNAM     3FF 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypro
HETNAM   2 3FF pyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
FORMUL      3FF    C24 H21 F2 N1 O4

RESIDUE   3FG     22
CONECT      N      3 CA   HN1  HN2
CONECT      OD1    2 CD1  HD1
CONECT      CD1    3 OD1  CG1  CZ
CONECT      CG1    3 CD1  CB   HG1
CONECT      CZ     3 CD1  CD2  HZ
CONECT      CD2    3 CZ   OD2  CG2
CONECT      OD2    2 CD2  HD2
CONECT      CG2    3 CD2  CB   HG2
CONECT      CB     3 CG1  CG2  CA
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HD1    1 OD1
CONECT      HG1    1 CG1
CONECT      HZ     1 CZ
CONECT      HD2    1 OD2
CONECT      HG2    1 CG2
CONECT      HOT    1 OXT
END   
HET    3FG             22
HETNAM     3FG (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid
FORMUL      3FG    C8 H9 N1 O4

RESIDUE   3FH     16
CONECT      S1     1 C1
CONECT      C1     3 S1   C2   N1
CONECT      C2     3 C1   C6   C3
CONECT      C6     4 C2   F1   F2   F3
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      F3     1 C6
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   H3
CONECT      N1     3 C1   C5   O1
CONECT      O1     2 N1   H4
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 O1
END   
HET    3FH             16
HETNAM     3FH 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione
FORMUL      3FH    C6 H4 F3 N1 O1 S1

RESIDUE   3FI     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C38
CONECT      C6     3 C1   C5   H6
CONECT      O40    2 C38 HO40
CONECT      C38    3 C5   O40  O39
CONECT      O39    1 C38
CONECT      C9     3 C3   N18  H9
CONECT      N18    2 C9   O1
CONECT      O1     2 N18  C22
CONECT      C22    4 O1   C23  H22 H22A
CONECT      C23    4 C22  C8   H23 H23A
CONECT      C8     4 C23  N31  H8   H8A
CONECT      N31    3 C8   C30 HN31
CONECT      C30    4 N31  C16  H30 H30A
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12 HN11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO40    1 O40
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN31    1 N31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT     HN13    1 N13
END   
HET    3FI             43
HETNAM     3FI 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y
HETNAM   2 3FI l)methyl]amino}propoxy)imino]methyl}benzoic acid
FORMUL      3FI    C16 H18 N4 O5

RESIDUE   3FK     26
CONECT      C11    3 C12  C10  CL1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  CL2
CONECT      C14    3 C13  C9   H3
CONECT      C22    4 N21  H12  H13  H14
CONECT      C23    4 N21  H15  H16  H17
CONECT      C7     3 C8   O17  OXT
CONECT      C8     4 C7   C9   N21  H25
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H26
CONECT      CL1    1 C11
CONECT      CL2    1 C13
CONECT      O17    1 C7
CONECT      N21    3 C22  C23  C8
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H25    1 C8
CONECT      H26    1 C10
CONECT      OXT    2 C7   HXT
CONECT      HXT    1 OXT
END   
HET    3FK             26
HETNAM     3FK (2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid
FORMUL      3FK    C10 H11 Cl2 N1 O2

RESIDUE   3FL     47
CONECT      C8     4 C23  N31  H8   H8A
CONECT      C5     3 C6   C4   C38
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      O40    2 C38 HO40
CONECT      C38    3 C5   O40  O39
CONECT      O39    1 C38
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C2   C4   C17
CONECT      C17    4 C3   N18  H17 H17A
CONECT      N18    3 C17  C7  HN18
CONECT      C7     4 N18  C22  H7   H7A
CONECT      C22    4 C7   C23  H22 H22A
CONECT      C23    4 C8   C22  H23 H23A
CONECT      N31    3 C8   C30 HN31
CONECT      C30    4 N31  C16  H30 H30A
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12  H21
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HO40    1 O40
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN31    1 N31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN13    1 N13
CONECT      H21    1 N11
CONECT      H15    1 C15
END   
HET    3FL             47
HETNAM     3FL 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)me
HETNAM   2 3FL thyl]amino}butyl)amino]methyl}benzoic acid
FORMUL      3FL    C17 H22 N4 O4

RESIDUE   3FM     28
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CA
CONECT      CA     3 O3   OCA  NCA
CONECT      OCA    1 CA
CONECT      NCA    3 CA  HNC1 HNC2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HNC1    1 NCA
CONECT     HNC2    1 NCA
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    3FM             28
HETSYN     3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE; 3-O-carbamoyl-al
HETSYN   2 3FM pha-D-mannose; 3-O-carbamoyl-D-mannose; 3-O-carbamoyl-m
HETSYN   3 3FM annose
HETNAM     3FM 3-O-carbamoyl-alpha-D-mannopyranose
FORMUL      3FM    C7 H13 N1 O7

RESIDUE   3FN     46
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   O3   H2   H2A
CONECT      C4     4 C5   O3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C24    3 C25  C23  H24
CONECT      O3     2 C2   C4
CONECT      C15    3 C16  O19  N14
CONECT      C25    3 C24  C20  F2
CONECT      C8     3 N7   N12  N13
CONECT      C6     4 C1   C5   N13  H6
CONECT      C10    3 C17  C9   C11
CONECT      C17    3 C10  C16  H17
CONECT      C23    3 C24  C22  F1
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C9     3 C10  N14  N12
CONECT      C11    3 C10  N7   H11
CONECT      C16    3 C15  C17  O26
CONECT      C20    3 C25  C21  O26
CONECT      C18    4 N14  H18 H18A H18B
CONECT      F2     1 C25
CONECT      F1     1 C23
CONECT      O26    2 C16  C20
CONECT      N7     2 C8   C11
CONECT      O19    1 C15
CONECT      N14    3 C15  C9   C18
CONECT      N12    2 C8   C9
CONECT      N13    3 C8   C6  HN13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H24    1 C24
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN13    1 N13
END   
HET    3FN             46
HETNAM     3FN 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran
HETNAM   2 3FN -4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      3FN    C19 H18 F2 N4 O3

RESIDUE   3FO     60
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C13    4 S12  H4   H5   H6
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   C9   H18
CONECT      N8     3 C7   S12  H19
CONECT      C9     3 C7   O11  N10
CONECT      O11    1 C9
CONECT      S12    4 C13  N8   O14  O15
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      CL1    1 C4
CONECT      N10    3 C9   C16  H20
CONECT      C16    4 N10  C17  C20  H7
CONECT      C17    3 C16  O19  N18
CONECT      O19    1 C17
CONECT      C20    4 C16  C21  H8   H9
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C26    3 C21  C25  H14
CONECT      C23    3 C22  C24  H11
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 C23  C25  H12
CONECT      N18    3 C17  C27  H21
CONECT      C27    4 N18  C28  H15  H16
CONECT      C28    3 C27  O30  N29
CONECT      O30    1 C28
CONECT      C32    3 N33  C31  H25
CONECT      N33    2 C32  H26
CONECT      C31    4 C32  N29  H23  H24
CONECT      N29    3 C28  C31  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H17    1 C5
CONECT      H18    1 C7
CONECT      H19    1 N8
CONECT      H20    1 N10
CONECT      H7     1 C16
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H14    1 C26
CONECT      H11    1 C23
CONECT      H13    1 C25
CONECT      H12    1 C24
CONECT      H21    1 N18
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H25    1 C32
CONECT      H26    1 N33
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H22    1 N29
END   
HET    3FO             60
HETNAM     3FO N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]ace
HETNAM   2 3FO tyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
FORMUL      3FO    C22 H26 Cl1 N5 O5 S1

RESIDUE   3FP     56
CONECT      C1     3 C2   N    N2
CONECT      N1     2 C3   C
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C9   N2
CONECT      C3     3 N1   C2   N3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C15  N3
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C7   C9   C21
CONECT      C12    3 C11  C13  H12
CONECT      C16    4 O    C17 H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  O
CONECT      C15    3 C10  C14  H15
CONECT      C      3 N1   N    H
CONECT      N      2 C1   C
CONECT      N2     3 C1   C4   HA
CONECT      F1     1 C5
CONECT      N3     3 C3   C10  H3
CONECT      O      2 C16  C13
CONECT      C21    4 C8   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17  N4  H181 H182
CONECT      C19    4 N4  H191 H192 H193
CONECT      C20    4 N4  H201 H202 H203
CONECT      N4     3 C18  C19  C20
CONECT      O1     2 C17  H1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H      1 C
CONECT      HA     1 N2
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 O1
END   
HET    3FP             56
HETSYN     3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY
HETSYN   2 3FP L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
HETNAM     3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO
HETNAM   2 3FP METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN
HETNAM   3 3FP -2-OL
FORMUL      3FP    C22 H23 F4 N5 O2

RESIDUE   3FQ     59
CONECT      C1     4 C2   N    N2   O1L
CONECT      N1     3 C3   C    HN1
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C9   N2
CONECT      C3     3 N1   C2   N3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C15  N3
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C7   C9   C21
CONECT      C12    3 C11  C13  H12
CONECT      C16    4 O    C17 H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  O
CONECT      C15    3 C10  C14  H15
CONECT      C      3 N1   N    H
CONECT      N      2 C1   C
CONECT      N2     3 C1   C4   HA
CONECT      F1     1 C5
CONECT      N3     3 C3   C10  H3
CONECT      O      2 C16  C13
CONECT      C21    4 C8   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17  N4  H181 H182
CONECT      C19    4 N4  H191 H192 H193
CONECT      C20    4 N4  H201 H202 H203
CONECT      N4     3 C18  C19  C20
CONECT      O1     2 C17  H1
CONECT      O1L    2 C1   H1L
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H      1 C
CONECT      HA     1 N2
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 O1
CONECT      H1L    1 O1L
END   
HET    3FQ             59
HETSYN     3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY
HETSYN   2 3FQ L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
HETNAM     3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO
HETNAM   2 3FQ METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN
HETNAM   3 3FQ -2-OL
FORMUL      3FQ    C22 H25 F4 N5 O3

RESIDUE   3FR     59
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C22  C33  C29
CONECT      C26    4 C17  H26 H26A H26B
CONECT      C24    4 C7   H24 H24A H24B
CONECT      C23    3 C22  C18  H23
CONECT      C22    3 C28  C23  C21
CONECT      C17    3 C26  C12  N16
CONECT      C20    3 C21  CL   C19
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 C12  C10  N15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  N8
CONECT      C7     4 C24  C5   N8   H7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      O36    1 C34
CONECT      C34    3 O36  N35  C33
CONECT      N35    3 C34 HN35 HN3A
CONECT      C33    3 C28  C34  C32
CONECT      C32    3 C31  C33  H32
CONECT      C29    3 C30  C28  H29
CONECT      C21    3 C22  C20  H21
CONECT      CL     1 C20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  N15
CONECT      N15    3 C11  C18  N16
CONECT      N16    2 C17  N15
CONECT      N14    2 C13  C9
CONECT      N8     3 C9   C7   HN8
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      HN8    1 N8
END   
HET    3FR             59
HETSYN     3FR 3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo
HETSYN   2 3FR [4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
HETNAM     3FR 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H
HETNAM   2 3FR -pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
FORMUL      3FR    C28 H24 Cl1 N5 O1

RESIDUE   3FS     46
CONECT      C12    3 C13  O14  N9
CONECT      C13    4 C12  C15  H4   H5
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  CL2
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C15  C19  H8
CONECT      O14    1 C12
CONECT      CL1    1 C19
CONECT      CL2    1 C17
CONECT      N9     3 C12  C8   H17
CONECT      C8     4 N9   C6   C10  H16
CONECT      C6     3 C8   O7   N5
CONECT      O7     1 C6
CONECT      C10    4 C8   O26  C11  H18
CONECT      O26    2 C10  H20
CONECT      C11    4 C10  H1   H2   H3
CONECT      N5     3 C6   C4   H15
CONECT      C4     4 N5   C2   H13  H14
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      C24    3 N25  C23  H11
CONECT      N25    2 C24  H19
CONECT      C23    4 C24  N1   H9   H10
CONECT      N1     3 C2   C23  H12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H17    1 N9
CONECT      H16    1 C8
CONECT      H18    1 C10
CONECT      H20    1 O26
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H15    1 N5
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H11    1 C24
CONECT      H19    1 N25
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H12    1 N1
END   
HET    3FS             46
HETNAM     3FS N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-imi
HETNAM   2 3FS noethyl]glycinamide
FORMUL      3FS    C16 H20 Cl2 N4 O4

RESIDUE   3FT     44
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C9
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   F6   F7   F8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      F8     1 C5
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  C19
CONECT      C12    3 C1   C10  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  N17  C18
CONECT      N17    3 C16  C20  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C11  C18  H19
CONECT      C20    3 N17  C21  O22
CONECT      C21    3 C20  C23  C26
CONECT      O22    1 C20
CONECT      C23    3 C21  C24  C27
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C27    3 C23  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 O29
END   
HET    3FT             44
HETNAM     3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}
HETNAM   2 3FT CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      3FT    C20 H15 F4 N1 O4

RESIDUE   3FU     60
CONECT      C11    3 C12  C10  CL1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  CL2
CONECT      C14    3 C13  C9   H3
CONECT      C22    4 N21  H12  H13  H14
CONECT      C23    4 N21  H15  H16  H17
CONECT      C7     3 C8   O17  N3
CONECT      C8     4 C7   C9   N21  H25
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H26
CONECT      CL1    1 C11
CONECT      CL2    1 C13
CONECT      O17    1 C7
CONECT      N21    3 C22  C23  C8
CONECT      N3     3 C7   C2   H22
CONECT      C2     4 N3   C1   C5   H1
CONECT      C1     3 C2   O4   N6
CONECT      O4     1 C1
CONECT      C5     4 C2   C18  C20  H23
CONECT      C18    4 C5   C19  H4   H5
CONECT      C20    4 C5   H9   H10  H11
CONECT      C19    4 C18  H6   H7   H8
CONECT      C24    4 C25  N6   H18  H19
CONECT      C25    3 C24  C30  N26
CONECT      C27    3 N26  N28  C31
CONECT      C29    3 C30  N28  H20
CONECT      C30    3 C25  C29  H21
CONECT      N6     3 C1   C24  H24
CONECT      N26    2 C25  C27
CONECT      N28    2 C27  C29
CONECT      C31    3 C27  N32  H28
CONECT      N32    2 C31  H29
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H25    1 C8
CONECT      H26    1 C10
CONECT      H22    1 N3
CONECT      H1     1 C2
CONECT      H23    1 C5
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H24    1 N6
CONECT      H28    1 C31
CONECT      H29    1 N32
END   
HET    3FU             60
HETNAM     3FU N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acet
HETNAM   2 3FU yl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-iso
HETNAM   3 3FU leucinamide
FORMUL      3FU    C22 H28 Cl2 N6 O2

RESIDUE   3FV     44
CONECT      CAJ    4 CAK  CAI  H1   H2
CONECT      CAK    4 CAJ  NAL  H3   H4
CONECT      NAL    3 CAK  CAM  H5
CONECT      CAM    4 NAL  CAN  H7   H8
CONECT      CAN    4 CAM  CAI  H9   H10
CONECT      CAI    4 CAJ  CAN  NAD  H11
CONECT      NAD    3 CAI  NAE  CAC
CONECT      NAE    2 NAD  CAF
CONECT      CAC    3 NAD  CAB  H12
CONECT      CAB    3 CAC  CL   CAF
CONECT      CL     1 CAB
CONECT      CAF    3 NAE  CAB  CAG
CONECT      CAG    3 CAF  OAH  NAO
CONECT      OAH    1 CAG
CONECT      NAO    3 CAG  CAP  H13
CONECT      CAP    3 NAO  CAT  CAQ
CONECT      CAT    3 CAP  NAS  H14
CONECT      NAS    3 CAT  NAR  H15
CONECT      NAR    2 NAS  CAQ
CONECT      CAQ    3 CAP  NAR  CAU
CONECT      CAU    3 CAQ  NAV  CAZ
CONECT      NAV    2 CAU  CAW
CONECT      CAW    3 NAV  CAX  H16
CONECT      CAX    3 CAW  CAY  H17
CONECT      CAY    3 CAX  CAZ  H18
CONECT      CAZ    3 CAU  CAY  H19
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 NAL
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAI
CONECT      H12    1 CAC
CONECT      H13    1 NAO
CONECT      H14    1 CAT
CONECT      H15    1 NAS
CONECT      H16    1 CAW
CONECT      H17    1 CAX
CONECT      H18    1 CAY
CONECT      H19    1 CAZ
END   
HET    3FV             44
HETNAM     3FV 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyra
HETNAM   2 3FV zol-4-yl]-1H-pyrazole-3-carboxamide
FORMUL      3FV    C17 H18 Cl1 N7 O1

RESIDUE   3FW     18
CONECT      C24    4 C25  N6   H18  H19
CONECT      C25    3 C24  C30  N26
CONECT      C27    3 N26  N28  C31
CONECT      C29    3 C30  N28  H20
CONECT      C30    3 C25  C29  H21
CONECT      N6     3 C24  H24  H2
CONECT      N26    2 C25  C27
CONECT      N28    2 C27  C29
CONECT      C31    3 C27  N32  H28
CONECT      N32    2 C31  H29
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H24    1 N6
CONECT      H28    1 C31
CONECT      H29    1 N32
CONECT      H2     1 N6
END   
HET    3FW             18
HETNAM     3FW 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
FORMUL      3FW    C6 H8 N4

RESIDUE   3FX     34
CONECT      OAA    1 SAO
CONECT      OAB    2 SAO HOAB
CONECT      OAC    2 CAM HOAC
CONECT      OAD    1 SAO
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAH  HAF HAFA
CONECT      CAG    4 CAE  CAI  HAG HAGA
CONECT      CAH    4 CAF  CAN  HAH HAHA
CONECT      CAI    4 CAG  CAN  HAI HAIA
CONECT      CAJ    4 NAL  CAM  HAJ HAJA
CONECT      CAK    4 CAM  SAO  HAK HAKA
CONECT      NAL    3 CAJ  CAN HNAL
CONECT      CAM    4 OAC  CAJ  CAK  HAM
CONECT      CAN    4 CAH  CAI  NAL  HAN
CONECT      SAO    4 OAA  OAB  OAD  CAK
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    3FX             34
HETNAM     3FX (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac
HETNAM   2 3FX id
FORMUL      3FX    C9 H19 N1 O4 S1

RESIDUE   3FY     64
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 NBG  HAB HABA HABB
CONECT      CAC    4 NBH  HAC HACA HACB
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT     BRAF    1 CAZ
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAL  HAH
CONECT      CAI    3 CAG  CAY  HAI
CONECT      CAJ    3 CAM  CAZ  HAJ
CONECT      CAK    3 CAN  CAZ  HAK
CONECT      CAL    3 CAH  CBB  HAL
CONECT      CAM    3 CAJ  CBA  HAM
CONECT      CAN    3 CAK  CBA  HAN
CONECT      CAO    3 NAW  CBC  HAO
CONECT      CAP    3 NAW  NBH  HAP
CONECT      CAQ    3 NAX  NBG  HAQ
CONECT      CAR    3 CBD  NBG  HAR
CONECT      CAS    4 CAT  NBE  HAS HASA
CONECT      CAT    4 CAS  NBF  HAT HATA
CONECT      CAU    4 CBB  NBF  HAU HAUA
CONECT      CAV    4 CBC  NBE  HAV HAVA
CONECT      NAW    2 CAO  CAP
CONECT      NAX    2 CAQ  CBD
CONECT      CAY    3 CAA  CAI  CBB
CONECT      CAZ    3BRAF  CAJ  CAK
CONECT      CBA    3 CAM  CAN  NBE
CONECT      CBB    3 CAL  CAU  CAY
CONECT      CBC    3 CAO  CAV  NBH
CONECT      CBD    3 CAR  NAX  SBI
CONECT      NBE    3 CAS  CAV  CBA
CONECT      NBF    3 CAT  CAU  SBI
CONECT      NBG    3 CAB  CAQ  CAR
CONECT      NBH    3 CAC  CAP  CBC
CONECT      SBI    4 OAD  OAE  CBD  NBF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    3FY             64
HETNAM     3FY N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl
HETNAM   2 3FY ]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-
HETNAM   3 3FY 4-sulfonamide
FORMUL      3FY    C25 H29 Br1 N6 O2 S1

RESIDUE   3FZ     19
CONECT      O      1 C7
CONECT      C1     3 N1   C2   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C8
CONECT      N2     2 C1   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 O    C6   H7
CONECT      C8     3 C2   C6   H8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    3FZ             19
HETNAM     3FZ 3-formylbenzenecarboximidamide
FORMUL      3FZ    C8 H8 N2 O1

RESIDUE   3G0      9
CONECT      C1     2 N1   PT
CONECT      N1     1 C1
CONECT      C2     2 PT   N2
CONECT      PT     4 C1   C2   C3   C4
CONECT      N2     1 C2
CONECT      C3     2 PT   N3
CONECT      N3     1 C3
CONECT      C4     2 PT   N4
CONECT      N4     1 C4
END   
HET    3G0              9
HETSYN     3G0 [Pt(CN)4]2-
HETNAM     3G0 tetracyanoplatinate(II)
FORMUL      3G0    C4 N4 Pt1 2-

RESIDUE   3G1     30
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C6     3 C1   C5   H3
CONECT      C8     4 S1   C9   H4   H5
CONECT      C10    3 C11  C9   H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C9   H10
CONECT      O2     1 C7
CONECT      C7     3 C2   O2   O3
CONECT      O3     2 C7   H11
CONECT      C5     3 C4   C6   H12
CONECT      S1     3 C1   C8   O1
CONECT      O1     1 S1
CONECT      C9     3 C8   C10  C14
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 O3
CONECT      H12    1 C5
END   
HET    3G1             30
HETNAM     3G1 2-[(S)-benzylsulfinyl]benzoic acid
FORMUL      3G1    C14 H12 O3 S1

RESIDUE   3G3     27
CONECT      O18    1 C12
CONECT      C12    3 O18  C11  N8
CONECT      C11    3 C12  C13  C10
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C10  H16
CONECT      C10    3 C11  C16  C9
CONECT      N8     3 C12  C9   C7
CONECT      C9     3 C10  N8   O17
CONECT      O17    1 C9
CONECT      C7     4 N8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     3 C6   N4   N1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   N1
CONECT      N1     3 C5   N2   HN1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN1    1 N1
END   
HET    3G3             27
HETNAM     3G3 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dion
HETNAM   2 3G3 e
FORMUL      3G3    C11 H9 N5 O2

RESIDUE   3G4     48
CONECT      CL7    1 C1
CONECT      C1     3 CL7  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C8   C5
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C5     3 C4   C6   S9
CONECT      S9     4 C5   O11  O12  N10
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      N10    3 S9   C13 HN10
CONECT      C13    3 N10  N14  C18
CONECT      N14    2 C13  C15
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 N14  C16  C19
CONECT      C19    4 C15  C20  H19 H19A
CONECT      C20    3 C19  O22  N21
CONECT      O22    1 C20
CONECT      N21    3 C20  C23  C24
CONECT      C23    4 N21  C26  H23 H23A
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C24    4 N21  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN10    1 N10
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    3G4             48
HETNAM     3G4 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-
HETNAM   2 3G4 2-yl)-N,N-diethylacetamide
FORMUL      3G4    C18 H22 Cl1 N3 O3 S1

RESIDUE   3G5     31
CONECT      CAI    3 CAG  CAR  H1
CONECT      CAG    3 CAI  CAP  H2
CONECT      CAR    3 CAI  CAJ  CAT
CONECT      CAN    3 OAC  OAA  CAP
CONECT      OAC    2 CAN  H3
CONECT      OAA    1 CAN
CONECT      CAH    3 CAJ  CAP  H4
CONECT      CAJ    3 CAR  CAH  H5
CONECT      CAS    3 CAU  CAT  OAD
CONECT      CAW    3 OAM  CAQ  CAV
CONECT      OAM    2 CAW  CAT
CONECT      CAU    3 CAS  OAB  CAV
CONECT      CAQ    3 CAW  BRF  CAK
CONECT      BRF    1 CAQ
CONECT      CAK    3 CAQ  CAO  H6
CONECT      CAP    3 CAG  CAN  CAH
CONECT      BRE    1 CAO
CONECT      CAL    3 CAO  CAV  H7
CONECT      CAT    3 CAR  CAS  OAM
CONECT      CAO    3 CAK  BRE  CAL
CONECT      OAB    1 CAU
CONECT      CAV    3 CAW  CAU  CAL
CONECT      OAD    2 CAS  H8
CONECT      H1     1 CAI
CONECT      H2     1 CAG
CONECT      H3     1 OAC
CONECT      H4     1 CAH
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 OAD
END   
HET    3G5             31
HETNAM     3G5 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic 
HETNAM   2 3G5 acid
FORMUL      3G5    C16 H8 Br2 O5

RESIDUE   3G6     57
CONECT      CAY    4 CAW  CAV  CAO  CAC
CONECT      CAX    4 CAU  CAR  CAN  CAB
CONECT      CAW    4 CAY  CAT  CAL  H1
CONECT      CAV    4 CAY  CAS  CAK  H2
CONECT      CAU    4 CAX  CAT  CAM  H3
CONECT      CAT    4 CAW  CAU  CAJ  H4
CONECT      CAS    4 CAV  CAQ  CAA  H5
CONECT      CAR    3 CAX  CAG  CAI
CONECT      CAQ    3 CAS  OAE  OAF
CONECT      CAP    3 OAD  CAH  CAG
CONECT      CAO    4 CAY  CAM  H6   H7
CONECT      OAD    1 CAP
CONECT      CAM    4 CAU  CAO  H8   H9
CONECT      CAL    4 CAW  CAK  H10  H11
CONECT      CAH    4 CAP  CAN  H12  H13
CONECT      CAG    3 CAR  CAP  H14
CONECT      CAA    4 CAS  H15  H16  H17
CONECT      CAC    4 CAY  H18  H19  H20
CONECT      OAE    2 CAQ  H21
CONECT      OAF    1 CAQ
CONECT      CAK    4 CAV  CAL  H22  H23
CONECT      CAJ    4 CAT  CAI  H24  H25
CONECT      CAI    4 CAR  CAJ  H26  H27
CONECT      CAN    4 CAX  CAH  H28  H29
CONECT      CAB    4 CAX  H30  H31  H32
CONECT      H1     1 CAW
CONECT      H2     1 CAV
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAS
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAG
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 OAE
CONECT      H22    1 CAK
CONECT      H23    1 CAK
CONECT      H24    1 CAJ
CONECT      H25    1 CAJ
CONECT      H26    1 CAI
CONECT      H27    1 CAI
CONECT      H28    1 CAN
CONECT      H29    1 CAN
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAB
END   
HET    3G6             57
HETNAM     3G6 (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,
HETNAM   2 3G6 3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyc
HETNAM   3 3G6 lopenta[a]phenanthren-17-yl]propanoic acid (non-preferr
HETNAM   4 3G6 ed name)
FORMUL      3G6    C22 H32 O3

RESIDUE   3G7     63
CONECT      N1     3 C10  C12  C9
CONECT      C2     3 C7   C3   C1
CONECT      N3     3 C18  C19  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C10    4 N1   C11  H5   H6
CONECT      C16    4 C17  C18  C15  H7
CONECT      C17    4 C16  N2   H8   H9
CONECT      C18    3 N3   C16  O2
CONECT      C20    3 C21  C19  H10
CONECT      C21    3 C20  C22  H11
CONECT      CL     1 C23
CONECT      C23    3 CL   C22  C24
CONECT      C22    3 C21  C23  O3
CONECT      O3     2 C22  H12
CONECT      C24    3 C23  C19  H13
CONECT      C19    3 N3   C20  C24
CONECT      O2     1 C18
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C15  N2   H16  H17
CONECT      N2     3 C17  C14  C13
CONECT      C13    4 N2   C12  H19  H20
CONECT      C12    3 N1   C13  O1
CONECT      O1     1 C12
CONECT      C9     4 N1   C8   H21  H22
CONECT      C8     4 C9   N    H23  H24
CONECT      C11    4 C10  N    H25  H26
CONECT      N      3 C5   C8   C11
CONECT      C3     3 C2   C4   H27
CONECT      C1     3 C2   O    C
CONECT      O      1 C1
CONECT      C      4 C1   H28  H29  H30
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 O3
CONECT      H13    1 C24
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C3
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    3G7             63
HETNAM     3G7 (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl
HETNAM   2 3G7 }-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
FORMUL      3G7    C25 H29 Cl1 N4 O4

RESIDUE   3G8     40
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  NAW  H4   H5
CONECT      NAW    3 CAL  CAM  CAQ
CONECT      CAM    4 NAW  CAB  H6   H7
CONECT      CAB    4 CAM  H8   H9   H10
CONECT      CAQ    3 NAW  CAJ  CAH
CONECT      CAJ    3 CAQ  CAV  H11
CONECT      CAH    3 CAQ  CAI  H12
CONECT      CAI    3 CAH  CAU  H13
CONECT      CAU    3 CAI  CAK  CAV
CONECT      CAK    3 CAU  CAS  H14
CONECT      CAV    3 CAJ  CAU  OAN
CONECT      OAN    2 CAV  CAT
CONECT      CAT    3 OAN  OAD  CAS
CONECT      OAD    1 CAT
CONECT      CAS    3 CAK  CAT  CAP
CONECT      CAP    3 CAS  OAC  CAR
CONECT      OAC    1 CAP
CONECT      CAR    3 CAP  SAO  CAG
CONECT      SAO    2 CAR  CAF
CONECT      CAF    3 SAO  CAE  H15
CONECT      CAE    3 CAF  CAG  H16
CONECT      CAG    3 CAR  CAE  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAJ
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAK
CONECT      H15    1 CAF
CONECT      H16    1 CAE
CONECT      H17    1 CAG
END   
HET    3G8             40
HETNAM     3G8 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2
HETNAM   2 3G8 -one
FORMUL      3G8    C18 H17 N1 O3 S1

RESIDUE   3G9     43
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    3 CAA  OAB  CAT
CONECT      OAB    1 CAQ
CONECT      CAT    3 CAQ  CAI  CAH
CONECT      CAI    3 CAT  CAK  H4
CONECT      CAK    3 CAI  CAV  H5
CONECT      CAH    3 CAT  CAJ  H6
CONECT      CAJ    3 CAH  CAV  H7
CONECT      CAV    3 CAK  CAJ  NAX
CONECT      NAX    3 CAV  CAP  CAO
CONECT      CAP    4 NAX  CAN  H8   H9
CONECT      CAN    4 CAP  NAW  H10  H11
CONECT      CAO    4 NAX  CAM  H12  H13
CONECT      CAM    4 CAO  NAW  H14  H15
CONECT      NAW    3 CAN  CAM  CAR
CONECT      CAR    3 NAW  OAC  CAU
CONECT      OAC    1 CAR
CONECT      CAU    3 CAR  CAL  CAG
CONECT      CAL    3 CAU  CAS  H16
CONECT      CAS    3 CAL  CL1  CAF
CONECT      CL1    1 CAS
CONECT      CAF    3 CAS  CAE  H17
CONECT      CAE    3 CAF  CAG  H18
CONECT      CAG    3 CAU  CAE  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 CAH
CONECT      H7     1 CAJ
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 CAF
CONECT      H18    1 CAE
CONECT      H19    1 CAG
END   
HET    3G9             43
HETNAM     3G9 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
FORMUL      3G9    C19 H19 Cl1 N2 O2

RESIDUE   3GA     32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C3     4 C2   NE   H31  H32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    H3
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CZ     3 NE   NH1  NH2
CONECT      NE     3 C3   CZ   CD
CONECT      C1     4 C2   CG   H11  H12
CONECT      CG     4 CB   C1   CD   HG
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      NH1    2 CZ  HN11
CONECT      NH2    3 CZ  HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HG     1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HN11    1 NH1
CONECT      H2     1 N
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      H3     1 C
END   
HET    3GA             32
HETNAM     3GA (3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi
HETNAM   2 3GA damide
FORMUL      3GA    C9 H18 N4 O1

RESIDUE   3GB    198
CONECT      C      4 O    CA   CBW  H
CONECT      N      3 CA   CCC  HN
CONECT      O      2 C    HO
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAO
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OBC  HB   HBA
CONECT      CAL    4 CAM  OAU  OBF  HAL
CONECT      CAM    4 CAL  CAN  OAR  HAM
CONECT      CAN    4 CAM  CAO  OAS  HAN
CONECT      CAO    4 O1   CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  OAU  HAP
CONECT      CAQ    4 CAP  OAV  HAQ HAQA
CONECT      OAR    2 CAM HOAR
CONECT      OAS    2 CAN HOAS
CONECT      OAU    2 CAL  CAP
CONECT      OAV    2 CAQ HOAV
CONECT      CAW    4 CAX  CBB  OBD  HAW
CONECT      CAX    4 CAW  CAY  OBE  HAX
CONECT      CAY    4 CAX  CAZ  OBF  HAY
CONECT      CAZ    4 CAY  CBA  OBG  HAZ
CONECT      CBA    4 CAZ  OBH HBAA HBAB
CONECT      CBB    4 CAW  OBC  OBG  HBB
CONECT      OBC    2 CB   CBB
CONECT      OBD    2 CAW HOBD
CONECT      OBE    2 CAX HOBE
CONECT      OBF    2 CAL  CAY
CONECT      OBG    2 CAZ  CBB
CONECT      OBH    2 CBA HOBH
CONECT      CBI    4 CBJ  HBI HBIA HBIB
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    3 CBU  CBW  HBV
CONECT      CBW    3 C    CBV  HBW
CONECT      CCC    3 N    OCD  CCE
CONECT      OCD    1 CCC
CONECT      CCE    4 CCC  CCF  HCE HCEA
CONECT      CCF    4 CCE  CCG  HCF HCFA
CONECT      CCG    4 CCF  CCH  HCG HCGA
CONECT      CCH    4 CCG  CCI  HCH HCHA
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  CCL  HCK HCKA
CONECT      CCL    4 CCK  CCM  HCL HCLA
CONECT      CCM    4 CCL  CCN  HCM HCMA
CONECT      CCN    4 CCM  CCO  HCN HCNA
CONECT      CCO    4 CCN  CCP  HCO HCOA
CONECT      CCP    4 CCO  CCQ  HCP HCPA
CONECT      CCQ    4 CCP  CCR  HCQ HCQA
CONECT      CCR    4 CCQ  CCS  HCR HCRA
CONECT      CCS    4 CCR  CCT  HCS HCSA
CONECT      CCT    4 CCS  CCU  HCT HCTA
CONECT      CCU    4 CCT  CCV  HCU HCUA
CONECT      CCV    4 CCU  CCW  HCV HCVA
CONECT      CCW    4 CCV  CCX  HCW HCWA
CONECT      CCX    4 CCW  CCY  HCX HCXA
CONECT      CCY    4 CCX  CCZ  HCY HCYA
CONECT      CCZ    4 CCY  CDA  HCZ HCZA
CONECT      CDA    4 CCZ  CDB  HDA HDAA
CONECT      CDB    4 CDA  CDC  HDB HDBA
CONECT      CDC    4 CDB  HDC HDCA HDCB
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAV    1 OAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HOBD    1 OBD
CONECT     HOBE    1 OBE
CONECT     HOBH    1 OBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT     HCJA    1 CCJ
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT      HCN    1 CCN
CONECT     HCNA    1 CCN
CONECT      HCO    1 CCO
CONECT     HCOA    1 CCO
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HCQ    1 CCQ
CONECT     HCQA    1 CCQ
CONECT      HCR    1 CCR
CONECT     HCRA    1 CCR
CONECT      HCS    1 CCS
CONECT     HCSA    1 CCS
CONECT      HCT    1 CCT
CONECT     HCTA    1 CCT
CONECT      HCU    1 CCU
CONECT     HCUA    1 CCU
CONECT      HCV    1 CCV
CONECT     HCVA    1 CCV
CONECT      HCW    1 CCW
CONECT     HCWA    1 CCW
CONECT      HCX    1 CCX
CONECT     HCXA    1 CCX
CONECT      HCY    1 CCY
CONECT     HCYA    1 CCY
CONECT      HCZ    1 CCZ
CONECT     HCZA    1 CCZ
CONECT      HDA    1 CDA
CONECT     HDAA    1 CDA
CONECT      HDB    1 CDB
CONECT     HDBA    1 CDB
CONECT      HDC    1 CDC
CONECT     HDCA    1 CDC
CONECT     HDCB    1 CDC
CONECT     HCLA    1 CCL
CONECT     HCKA    1 CCK
END   
HET    3GB            198
HETSYN     3GB Globotrihexosylceramide
HETNAM     3GB N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-
HETNAM   2 3GB D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-
HETNAM   3 3GB hydroxyoctadec-4-en-2-yl]hexacosanamide
FORMUL      3GB    C62 H117 N1 O18

RESIDUE   3GC     30
CONECT      N1     3 CA1  H11  H22
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   O3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      O3     2 C2   H3
CONECT      H11    1 N1
CONECT      H22    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      H3     1 O3
END   
HET    3GC             30
HETNAM     3GC GAMMA-GLUTAMYLCYSTEINE
FORMUL      3GC    C8 H14 N2 O5 S1

RESIDUE   3GD    165
CONECT      C      4 O    CA   CBW  H
CONECT      N      3 CA   CCC  HN
CONECT      O      2 C    HO
CONECT      O1     2 CAO  HO1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OBC  HB   HBA
CONECT      CAL    4 CAM  OAU  OBF  HAL
CONECT      CAM    4 CAL  CAN  OAR  HAM
CONECT      CAN    4 CAM  CAO  OAS  HAN
CONECT      CAO    4 O1   CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  OAU  HAP
CONECT      CAQ    4 CAP  OAV  HAQ HAQA
CONECT      OAR    2 CAM HOAR
CONECT      OAS    2 CAN HOAS
CONECT      OAU    2 CAL  CAP
CONECT      OAV    2 CAQ HOAV
CONECT      CAW    4 CAX  CBB  OBD  HAW
CONECT      CAX    4 CAW  CAY  OBE  HAX
CONECT      CAY    4 CAX  CAZ  OBF  HAY
CONECT      CAZ    4 CAY  CBA  OBG  HAZ
CONECT      CBA    4 CAZ  OBH HBAA HBAB
CONECT      CBB    4 CAW  OBC  OBG  HBB
CONECT      OBC    2 CB   CBB
CONECT      OBD    2 CAW HOBD
CONECT      OBE    2 CAX HOBE
CONECT      OBF    2 CAL  CAY
CONECT      OBG    2 CAZ  CBB
CONECT      OBH    2 CBA HOBH
CONECT      CBI    4 CBJ  HBI HBIA HBIB
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    3 CBU  CBW  HBV
CONECT      CBW    3 C    CBV  HBW
CONECT      CCC    3 N    OCD  CCE
CONECT      OCD    1 CCC
CONECT      CCE    4 CCC  CCF  HCE HCEA
CONECT      CCF    4 CCE  CCG  HCF HCFA
CONECT      CCG    4 CCF  CCH  HCG HCGA
CONECT      CCH    4 CCG  CCI  HCH HCHA
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  CCL  HCK HCKA
CONECT      CCL    4 CCK  CCM  HCL HCLA
CONECT      CCM    4 CCL  CCN  HCM HCMA
CONECT      CCN    4 CCM  CCO  HCN HCNA
CONECT      CCO    4 CCN  CCP  HCO HCOA
CONECT      CCP    4 CCO  CCQ  HCP HCPA
CONECT      CCQ    4 CCP  CCR  HCQ HCQA
CONECT      CCR    4 CCQ  CCS  HCR HCRA
CONECT      CCS    4 CCR  CCT  HCS HCSA
CONECT      CCT    4 CCS  CCU  HCT HCTA
CONECT      CCU    4 CCT  CCV  HCU HCUA
CONECT      CCV    4 CCU  CCW  HCV HCVA
CONECT      CCW    4 CCV  CCX  HCW HCWA
CONECT      CCX    4 CCW  CCY  HCX HCXA
CONECT      CCY    4 CCX  HCY HCYA HCYB
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAV    1 OAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HOBD    1 OBD
CONECT     HOBE    1 OBE
CONECT     HOBH    1 OBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT     HCNA    1 CCN
CONECT      HCO    1 CCO
CONECT     HCOA    1 CCO
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HCQ    1 CCQ
CONECT     HCQA    1 CCQ
CONECT      HCR    1 CCR
CONECT     HCRA    1 CCR
CONECT      HCS    1 CCS
CONECT     HCSA    1 CCS
CONECT      HCT    1 CCT
CONECT     HCTA    1 CCT
CONECT      HCU    1 CCU
CONECT     HCUA    1 CCU
CONECT      HCV    1 CCV
CONECT     HCVA    1 CCV
CONECT      HCW    1 CCW
CONECT     HCWA    1 CCW
CONECT      HCX    1 CCX
CONECT     HCXA    1 CCX
CONECT      HCY    1 CCY
CONECT     HCYA    1 CCY
CONECT     HCYB    1 CCY
CONECT     HCJA    1 CCJ
CONECT     HCKA    1 CCK
CONECT     HCLA    1 CCL
CONECT     HCMA    1 CCM
CONECT     HBUA    1 CBU
END   
HET    3GD            165
HETNAM     3GD N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-
HETNAM   2 3GD glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosana
HETNAM   3 3GD mide
FORMUL      3GD    C52 H99 N1 O13

RESIDUE   3GE     35
CONECT      OAC    2 CAI  H17
CONECT      CAI    4 OAC  CAN  H1   H18
CONECT      CAN    4 CAI  CAK  CAJ  H2
CONECT      CAK    4 CAN  OAG  H3   H4
CONECT      OAG    2 CAK  H5
CONECT      CAJ    4 CAN  N    H6   H19
CONECT      N      3 CAJ  CA   H20
CONECT      CA     4 N    C    CB   H7
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H8
CONECT      CB     4 CA   CG1  CG2  SAP
CONECT      CG1    4 CB   H9   H10  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      SAP    3 CB   OAE  OAF
CONECT      OAE    1 SAP
CONECT      OAF    1 SAP
CONECT      H1     1 CAI
CONECT      H2     1 CAN
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 OAG
CONECT      H6     1 CAJ
CONECT      H7     1 CA
CONECT      H8     1 OXT
CONECT      H9     1 CG1
CONECT      H10    1 CG1
CONECT      H11    1 CG1
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H17    1 OAC
CONECT      H18    1 CAI
CONECT      H19    1 CAJ
CONECT      H20    1 N
END   
HET    3GE             35
HETNAM     3GE (2S)-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-2-[[2-(hydr
HETNAM   2 3GE oxymethyl)-3-oxidanyl-propyl]amino]-3-methyl-butanoic a
HETNAM   3 3GE cid
FORMUL      3GE    C9 H18 N1 O6 S1

RESIDUE   3GF     52
CONECT      C29    4 N26  H1   H2   H3
CONECT      N26    3 C29  C27  C25
CONECT      C27    4 N26  C28  H5   H6
CONECT      C28    4 C27  N18  H7   H8
CONECT      N18    3 C28  C24  C14
CONECT      C24    4 N18  C25  H9   H10
CONECT      C25    4 N26  C24  H11  H12
CONECT      C14    3 N18  C15  N13
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C11
CONECT      C17    3 C16  C19  C23
CONECT      C19    3 C17  C20  H14
CONECT      C20    3 C19  N21  H15
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H16
CONECT      C23    3 C17  C22  H17
CONECT      C11    3 C16  N12  C8
CONECT      N12    2 C11  N13
CONECT      N13    2 C14  N12
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H18
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C5   C3   H20
CONECT      C3     3 C4   C2   H21
CONECT      C2     3 C3   C1   H22
CONECT      C1     3 C6   C2   C10
CONECT      C10    3 C1   C9   H23
CONECT      C9     3 C8   C10  H24
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C7
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C10
CONECT      H24    1 C9
END   
HET    3GF             52
HETNAM     3GF 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyrid
HETNAM   2 3GF in-4-yl)pyridazine
FORMUL      3GF    C24 H23 N5

RESIDUE   3GG     33
CONECT      O21    1 C8
CONECT      C8     3 O21  N7   N9
CONECT      N7     3 C8   C3   H1
CONECT      C3     3 N7   C4   C2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      N9     3 C8   C10  H7
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C10  C14  H11
CONECT      C16    3 C13  N17  N20
CONECT      N17    3 C16  N18  H12
CONECT      N18    2 N17  N19
CONECT      N19    2 N18  N20
CONECT      N20    2 C16  N19
CONECT      H1     1 N7
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 N9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 N17
END   
HET    3GG             33
HETNAM     3GG 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
FORMUL      3GG    C14 H12 N6 O1

RESIDUE   3GH    157
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C4A    4 C3A  O4A  C5M H4AA
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT     H4AA    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    3GH            157
HETNAM     3GH N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-
HETNAM   2 3GH 3-hydroxyoctadecan-2-yl}hexacosanamide
FORMUL      3GH    C50 H99 N1 O7

RESIDUE   3GJ     45
CONECT      O11    1 C10
CONECT      C10    3 O11  N9   C12
CONECT      N9     3 C10  C1   H1
CONECT      C1     3 N9   C6   C2
CONECT      C6     3 C1   CL7  C5
CONECT      CL7    1 C6
CONECT      C5     3 C6   N4   H2
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C1   C3   CL8
CONECT      CL8    1 C2
CONECT      C12    3 C10  C17  C13
CONECT      C17    3 C12  C16  H4
CONECT      C16    3 C17  C15  O20
CONECT      C15    3 C16  O18  C14
CONECT      O18    2 C15  C19
CONECT      C19    4 O18  H5   H6   H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  C22  H10  H11
CONECT      C22    3 C21  C26  O23
CONECT      C26    3 C22  C25  H12
CONECT      C25    3 C26  N24  C27
CONECT      N24    2 C25  O23
CONECT      O23    2 C22  N24
CONECT      C27    4 C25  C28  H13  H14
CONECT      C28    4 C27  H15  H16  H17
CONECT      H1     1 N9
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C17
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
END   
HET    3GJ             45
HETNAM     3GJ N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-y
HETNAM   2 3GJ l)methoxy]-4-methoxybenzamide
FORMUL      3GJ    C19 H17 Cl2 N3 O4

RESIDUE   3GK     37
CONECT      N1     3 N2   N5   H1
CONECT      C6     3 C7   C11  C3
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   N12
CONECT      C9     3 C8   C10  H3
CONECT      C13    3 C15  O14  N12
CONECT      C17    3 C18  N23  C16
CONECT      C18    3 C17  C19  H4
CONECT      C22    3 N23  N21  H5
CONECT      C24    4 F27  F25  F26  C19
CONECT      F27    1 C24
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C19    3 C18  C24  C20
CONECT      N23    3 C17  C22  H6
CONECT      N21    2 C22  C16
CONECT      C16    3 C17  N21  C15
CONECT      C20    3 C19  C15  H8
CONECT      C15    3 C13  C16  C20
CONECT      O14    1 C13
CONECT      N12    3 C8   C13  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C3     3 C6   N2   N4
CONECT      N2     2 N1   C3
CONECT      N4     2 C3   N5
CONECT      N5     2 N1   N4
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C18
CONECT      H5     1 C22
CONECT      H6     1 N23
CONECT      H8     1 C20
CONECT      H9     1 N12
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    3GK             37
HETNAM     3GK N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-b
HETNAM   2 3GK enzimidazole-4-carboxamide
FORMUL      3GK    C16 H10 F3 N7 O1

RESIDUE   3GL     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   OH   CD   HG
CONECT      OH     2 CG   HH
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HG     1 CG
CONECT      HH     1 OH
CONECT      HE1    1 OE1
CONECT      HXT    1 OXT
END   
HET    3GL             20
HETSYN     3GL 4-HYDROXY-GLUTAMIC-ACID
HETNAM     3GL (2S,4S)-2-amino-4-hydroxy-pentanedioic acid
FORMUL      3GL    C5 H9 N1 O5

RESIDUE   3GM     65
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  C13
CONECT      C8     3 C3   C9   C16
CONECT      C9     3 C4   C8   C18
CONECT      C10    3 C5   C7   C21
CONECT      C11    3 C6   C12  O35
CONECT      C12    3 C7   C11  O34
CONECT      C13    3 C7   O29  O31
CONECT      C14    3 C22  N27  O32
CONECT      C15    3 C23  O30  O33
CONECT      C16    4 C8   C19 H161 H162
CONECT      C17    4 C20  O34 H171 H172
CONECT      C18    4 C9   C19  C21  H18
CONECT      C19    4 C16  C18  N27  H19
CONECT      C20    4 C17  C24  O35  H20
CONECT      C21    4 C10  C18 H211 H212
CONECT      C22    4 C14  C25 H221 H222
CONECT      C23    4 C15  C24 H231 H232
CONECT      C24    4 C20  C23 H241 H242
CONECT      C25    4 C22  C26 H251 H252
CONECT      C26    4 C25  N28 H261 H262
CONECT      N27    3 C14  C19  H27
CONECT      N28    3 C26 H281 H282
CONECT      O29    1 C13
CONECT      O30    2 C15  H30
CONECT      O31    2 C13  H31
CONECT      O32    1 C14
CONECT      O33    1 C15
CONECT      O34    2 C12  C17
CONECT      O35    2 C11  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H31    1 O31
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H27    1 N27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 O30
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 N28
CONECT     H282    1 N28
END   
HET    3GM             65
HETNAM     3GM (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-
HETNAM   2 3GM 1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih
HETNAM   3 3GM ydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      3GM    C26 H30 N2 O7

RESIDUE   3GN     34
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C13  N7   N9
CONECT      C10    3 C5   N11  O12
CONECT      C13    4 C8   C17  N14  C18
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     2 C8   C3
CONECT      N9     3 C4   C8   HN9
CONECT      N11    3 C10 HN11 HN1A
CONECT      O12    1 C10
CONECT      N14    3 C13  C15 HN14
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C18    4 C13  H18 H18A H18B
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    3GN             34
HETNAM     3GN 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-car
HETNAM   2 3GN boxamide
FORMUL      3GN    C13 H16 N4 O1

RESIDUE   3GO     66
CONECT      C28    3 C35  C25  H28
CONECT      C35    3 C28  C40  C36
CONECT      C40    3 C35  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  N37  H38
CONECT      N37    2 C38  C36
CONECT      C36    3 C35  N37  C27
CONECT      C27    3 C36  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C28  C26  C24
CONECT      C24    4 C25  N23  H24 H24A
CONECT      N23    3 C24  C6  HN23
CONECT      C6     3 N23  N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C4   C9
CONECT      C4     3 C8   N10  N1
CONECT      N10    3 C4  HN10 HN1A
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N5
CONECT      N5     3 C6   C9   C11
CONECT      C11    4 N5   O12  C31  H11
CONECT      O12    2 C11  C13
CONECT      C31    4 C11  O34  C32  H31
CONECT      O34    2 C31 HO34
CONECT      C32    4 C31  O33  C13  H32
CONECT      O33    2 C32 HO33
CONECT      C13    4 O12  C32  C14  H13
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C29  C21
CONECT      C29    2 C20  N30
CONECT      N30    1 C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H28    1 C28
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN23    1 N23
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H31    1 C31
CONECT     HO34    1 O34
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    3GO             66
HETSYN     3GO 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]aden
HETSYN   2 3GO osine
HETNAM     3GO 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamin
HETNAM   2 3GO o)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]b
HETNAM   3 3GO enzonitri le
FORMUL      3GO    C28 H26 N8 O4

RESIDUE   3GP     38
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    3GP             38
HETNAM     3GP GUANOSINE-3'-MONOPHOSPHATE
FORMUL      3GP    C10 H14 N5 O8 P1

RESIDUE   3GQ     21
CONECT      OAC    2 CAL  H1
CONECT      CAL    3 OAC  OAF  CAO
CONECT      OAF    1 CAL
CONECT      CAO    3 CAL  CAM  CAN
CONECT      CAM    3 CAO  CAJ  CAH
CONECT      CAJ    3 CAM  OAD  OAA
CONECT      OAD    1 CAJ
CONECT      OAA    2 CAJ  H2
CONECT      CAH    3 CAM  CAG  H3
CONECT      CAG    3 CAH  CAI  H4
CONECT      CAI    3 CAG  CAN  H5
CONECT      CAN    3 CAO  CAI  CAK
CONECT      CAK    3 CAN  OAE  OAB
CONECT      OAE    2 CAK  H6
CONECT      OAB    1 CAK
CONECT      H1     1 OAC
CONECT      H2     1 OAA
CONECT      H3     1 CAH
CONECT      H4     1 CAG
CONECT      H5     1 CAI
CONECT      H6     1 OAE
END   
HET    3GQ             21
HETNAM     3GQ benzene-1,2,3-tricarboxylic acid
FORMUL      3GQ    C9 H6 O6

RESIDUE   3GR     12
CONECT      C3     4 O3   C2   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   H1
CONECT      O1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
END   
HET    3GR             12
HETSYN     3GR GLYCERALDEHYDE; (2R)-2,3-DIHYDROXYPROPANAL
HETNAM     3GR D-Glyceraldehyde
FORMUL      3GR    C3 H6 O3

RESIDUE   3GS     38
CONECT      CAB    4 OAN  H1   H2   H3
CONECT      OAN    2 CAB  CAP
CONECT      CAP    3 OAN  OAD  CAU
CONECT      OAD    1 CAP
CONECT      CAU    3 CAP  CAT  CAV
CONECT      CAT    3 CAU  CAO  CAS
CONECT      CAO    3 CAT  OAC  OAM
CONECT      OAC    1 CAO
CONECT      OAM    2 CAO  CAA
CONECT      CAA    4 OAM  H4   H5   H6
CONECT      CAS    3 CAT  CAK  NAW
CONECT      CAK    4 CAS  SAX  H7   H8
CONECT      SAX    3 CAK  OAE  CAL
CONECT      OAE    1 SAX
CONECT      CAL    4 SAX  NAW  H10  H11
CONECT      NAW    3 CAS  CAL  CAV
CONECT      CAV    3 CAU  NAW  CAR
CONECT      CAR    3 CAV  CAJ  CAI
CONECT      CAJ    3 CAR  CAQ  H12
CONECT      CAQ    3 CAJ  FAF  CAH
CONECT      FAF    1 CAQ
CONECT      CAH    3 CAQ  CAG  H13
CONECT      CAG    3 CAH  CAI  H14
CONECT      CAI    3 CAR  CAG  H15
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAG
CONECT      H15    1 CAI
END   
HET    3GS             38
HETNAM     3GS dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]
HETNAM   2 3GS thiazole-6,7-dicarboxylate 2-oxide
FORMUL      3GS    C16 H14 F1 N1 O5 S1

RESIDUE   3GT     94
CONECT      CBJ    4 CBI  H1   H2   H3
CONECT      CBI    4 CBJ  OBK  CBH  CAS
CONECT      OBK    2 CBI  CBH
CONECT      CBH    4 CBI  OBK  CBF  H4
CONECT      CBF    4 CBH  CBG  CBA  H5
CONECT      CBG    4 CBF  H6   H7   H8
CONECT      CBA    4 CBF  CAZ  OBB  H9
CONECT      CAZ    4 CBA  CAW  H10  H11
CONECT      OBB    2 CBA  CBC
CONECT      CBC    3 OBB  OBE  NBD
CONECT      OBE    1 CBC
CONECT      NBD    3 CBC  CAW  H12
CONECT      CAW    4 CAZ  NBD  OBL  CAV
CONECT      OBL    2 CAW  H13
CONECT      CAV    4 CAW  OAX  CAU  H14
CONECT      OAX    2 CAV  CAY
CONECT      CAY    4 OAX  H15  H16  H17
CONECT      CAU    3 CAV  CAT  H18
CONECT      CAT    3 CAU  CAJ  H19
CONECT      CAJ    3 CAT  CAH  H20
CONECT      CAH    3 CAJ  CAI  CAG
CONECT      CAI    4 CAH  H21  H22  H23
CONECT      CAG    4 CAH  CAF  H24  H25
CONECT      CAF    3 CAG  CAE  CAA
CONECT      CAE    3 CAF  CAD  H26
CONECT      CAA    3 CAF  CAB  H27
CONECT      CAB    3 CAA  OAK  CAC
CONECT      OAK    2 CAB  CAL
CONECT      CAL    4 OAK  H28  H29  H30
CONECT      CAC    3 CAB  CL1  CAD
CONECT      CL1    1 CAC
CONECT      CAD    3 CAE  CAC  NAN
CONECT      NAN    3 CAD  CAO  CAP
CONECT      CAO    4 NAN  H31  H32  H33
CONECT      CAP    3 NAN  OAR  CAQ
CONECT      OAR    1 CAP
CONECT      CAQ    4 CAP  CAS  H34  H35
CONECT      CAS    4 CBI  CAQ  OBM  H36
CONECT      OBM    2 CAS  C
CONECT      C      3 OBM  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H37
CONECT      CB     4 CA   H38  H39  H40
CONECT      N      3 CA   CBT  CBS
CONECT      CBT    4 N    H41  H42  H43
CONECT      CBS    3 N    OBV  CBU
CONECT      OBV    1 CBS
CONECT      CBU    4 CBS  H44  H45  H46
CONECT      H1     1 CBJ
CONECT      H2     1 CBJ
CONECT      H3     1 CBJ
CONECT      H4     1 CBH
CONECT      H5     1 CBF
CONECT      H6     1 CBG
CONECT      H7     1 CBG
CONECT      H8     1 CBG
CONECT      H9     1 CBA
CONECT      H10    1 CAZ
CONECT      H11    1 CAZ
CONECT      H12    1 NBD
CONECT      H13    1 OBL
CONECT      H14    1 CAV
CONECT      H15    1 CAY
CONECT      H16    1 CAY
CONECT      H17    1 CAY
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CAJ
CONECT      H21    1 CAI
CONECT      H22    1 CAI
CONECT      H23    1 CAI
CONECT      H24    1 CAG
CONECT      H25    1 CAG
CONECT      H26    1 CAE
CONECT      H27    1 CAA
CONECT      H28    1 CAL
CONECT      H29    1 CAL
CONECT      H30    1 CAL
CONECT      H31    1 CAO
CONECT      H32    1 CAO
CONECT      H33    1 CAO
CONECT      H34    1 CAQ
CONECT      H35    1 CAQ
CONECT      H36    1 CAS
CONECT      H37    1 CA
CONECT      H38    1 CB
CONECT      H39    1 CB
CONECT      H40    1 CB
CONECT      H41    1 CBT
CONECT      H42    1 CBT
CONECT      H43    1 CBT
CONECT      H44    1 CBU
CONECT      H45    1 CBU
CONECT      H46    1 CBU
END   
HET    3GT             94
HETNAM     3GT (3beta,4beta,5beta,10beta,11E,13E)-maytansine
FORMUL      3GT    C34 H46 Cl1 N3 O10

RESIDUE   3GU     45
CONECT      C1     4 N6   C21  C24  H1
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C1   C6   HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C21    4 C1   C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C1   C23  H24 H24A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    3GU             45
HETNAM     3GU N6-cyclopentyladenosine
FORMUL      3GU    C15 H21 N5 O4

RESIDUE   3GV     27
CONECT      O13    1 C9
CONECT      C9     3 O13  C10  N8
CONECT      C10    4 C9   C11  H10 H10A
CONECT      N8     3 C9   C12  C4
CONECT      C12    4 N8   C11  H12 H12A
CONECT      C11    4 C10  C12  C14  H11
CONECT      C14    3 C11  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      C4     3 N8   C5   C3
CONECT      C5     3 C4   O7   C6
CONECT      O7     2 C5   HO7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     HO15    1 O15
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    3GV             27
HETNAM     3GV (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic 
HETNAM   2 3GV acid
FORMUL      3GV    C11 H11 N1 O4

RESIDUE   3GW     75
CONECT      CBD    3 OAD  CBE  H1
CONECT      OAD    1 CBD
CONECT      CBE    3 CBD  SBB  CAP
CONECT      SBB    2 CBE  CBF
CONECT      CAP    3 CBE  CAQ  H4
CONECT      CAQ    3 CAP  CBF  H5
CONECT      CBF    3 SBB  CAQ  CBG
CONECT      CBG    3 CBF  CAR  CBH
CONECT      CAR    3 CBG  NBS  H7
CONECT      CBH    3 CBG  OAE  NAV
CONECT      OAE    1 CBH
CONECT      NAV    3 CBH  CBI  H8
CONECT      CBI    3 NAV  OAF  NBS
CONECT      OAF    1 CBI
CONECT      NBS    3 CAR  CBI  C1'
CONECT      C1'    4 NBS  O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      C4'    4 O4'  C3'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PBT
CONECT      PBT    4 O5'  OAN  OAG  OBA
CONECT      OAN    2 PBT  H17
CONECT      OAG    1 PBT
CONECT      OBA    2 PBT  PBU
CONECT      PBU    4 OBA  OAO  OAH  O1
CONECT      OAO    1 PBU
CONECT      OAH    2 PBU  H18
CONECT      O1     2 PBU  C1
CONECT      C1     4 O1   O5   C2   H19
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H20
CONECT      C6     4 C5   O6   H21  H22
CONECT      O6     2 C6   H23
CONECT      C4     4 C5   O4   C3   H24
CONECT      O4     2 C4   H25
CONECT      C3     4 C4   O3   C2   H26
CONECT      O3     2 C3   H27
CONECT      C2     4 C1   C3   N2   H28
CONECT      N2     3 C2   CBC  H29
CONECT      CBC    3 N2   CAA  OAC
CONECT      CAA    4 CBC  H30  H31  H32
CONECT      OAC    1 CBC
CONECT      H1     1 CBD
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 NAV
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 OAN
xxCONECT      H18    1 OAH
CONECT      H19    1 C1
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 O6
CONECT      H24    1 C4
CONECT      H25    1 O4
CONECT      H26    1 C3
CONECT      H27    1 O3
CONECT      H28    1 C2
CONECT      H29    1 N2
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CAA
END   
HET    3GW             75
HETNAM     3GW 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-d
HETNAM   2 3GW eoxy-alpha-D-galactosyl)-diphosphate
FORMUL      3GW    C22 H29 N3 O18 P2 S1

RESIDUE   3GX     34
CONECT      CAH    3 CAG  CAI  H1
CONECT      CAG    3 CAH  NAB  CAF
CONECT      NAB    3 CAG  CAA  CAC
CONECT      CAA    4 NAB  H3   H4   H5
CONECT      CAC    4 NAB  CAD  H6   H7
CONECT      CAD    4 CAC  CAE  H8   H9
CONECT      CAE    4 CAD  CAF  H10  H11
CONECT      CAF    3 CAG  CAE  CAK
CONECT      CAK    3 CAF  OAL  NAJ
CONECT      OAL    1 CAK
CONECT      NAJ    3 CAK  CAI  H2
CONECT      CAI    3 CAH  NAJ  CAM
CONECT      CAM    3 CAI  CAN  CAR
CONECT      CAN    3 CAM  CAO  H12
CONECT      CAO    3 CAN  CAP  H13
CONECT      CAP    3 CAO  CAQ  H14
CONECT      CAQ    3 CAP  CAR  H15
CONECT      CAR    3 CAM  CAQ  H16
CONECT      H1     1 CAH
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H2     1 NAJ
END   
HET    3GX             34
HETNAM     3GX 1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5
HETNAM   2 3GX (1H)-one
FORMUL      3GX    C15 H16 N2 O1

RESIDUE   3GY     24
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAJ  H4   H5
CONECT      CAJ    4 CAH  CAB  CAI  H6
CONECT      CAB    4 CAJ  H7   H8   H9
CONECT      CAI    3 CAJ  CAF  CAG
CONECT      CAF    3 CAI  CAD  H10
CONECT      CAD    3 CAF  CAC  H11
CONECT      CAC    3 CAD  CAE  H12
CONECT      CAE    3 CAC  CAG  H13
CONECT      CAG    3 CAI  CAE  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAF
CONECT      H11    1 CAD
CONECT      H12    1 CAC
CONECT      H13    1 CAE
CONECT      H14    1 CAG
END   
HET    3GY             24
HETSYN     3GY sec-Butylbenzene
HETNAM     3GY (2R)-butan-2-ylbenzene
FORMUL      3GY    C10 H14

RESIDUE   3GZ     30
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAH  H4   H5
CONECT      CAH    4 CAG  CAI  H6   H7
CONECT      CAI    4 CAH  CAJ  H8   H9
CONECT      CAJ    4 CAI  CAK  H10  H11
CONECT      CAK    4 CAJ  CAL  H12  H13
CONECT      CAL    3 CAK  CAE  CAF
CONECT      CAE    3 CAL  CAC  H14
CONECT      CAC    3 CAE  CAB  H15
CONECT      CAB    3 CAC  CAD  H16
CONECT      CAD    3 CAB  CAF  H17
CONECT      CAF    3 CAL  CAD  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAE
CONECT      H15    1 CAC
CONECT      H16    1 CAB
CONECT      H17    1 CAD
CONECT      H18    1 CAF
END   
HET    3GZ             30
HETNAM     3GZ hexylbenzene
FORMUL      3GZ    C12 H18

RESIDUE   3H0     21
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAH  H4   H5
CONECT      CAH    4 CAG  CAI  H6   H7
CONECT      CAI    3 CAH  CAE  CAF
CONECT      CAE    3 CAI  CAC  H8
CONECT      CAC    3 CAE  CAB  H9
CONECT      CAB    3 CAC  CAD  H10
CONECT      CAD    3 CAB  CAF  H11
CONECT      CAF    3 CAI  CAD  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAE
CONECT      H9     1 CAC
CONECT      H10    1 CAB
CONECT      H11    1 CAD
CONECT      H12    1 CAF
END   
HET    3H0             21
HETNAM     3H0 propylbenzene
FORMUL      3H0    C9 H12

RESIDUE   3H1     57
CONECT      C01    3 C02  C06  O09
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05 CL12
CONECT      C05    3 C04  C06  O11
CONECT      C06    3 C01  C05  C13
CONECT      C07    3 C02  O10  H07
CONECT      C08    4 C03  H08 H08A H08B
CONECT      O09    2 C01 HO09
CONECT      O10    1 C07
CONECT      O11    2 C05 HO11
CONECT     CL12    1 C04
CONECT      C13    4 C06  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    3 C15  C18  H29
CONECT      C18    3 C17  C19  H18
CONECT      C19    4 C18  C20  C24  C28
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  O26
CONECT      C24    4 C19  C23  C27  H24
CONECT      C25    4 C20  H25 H25A H25B
CONECT      O26    1 C23
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C28    4 C19  H28 H28A H28B
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT     HO09    1 O09
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C17
END   
HET    3H1             57
HETSYN     3H1 ASCOCHLORIN
HETNAM     3H1 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[
HETNAM   2 3H1 (1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-di
HETNAM   3 3H1 en-1-yl}benzaldehyde
FORMUL      3H1    C23 H29 Cl1 O4

RESIDUE   3H2     27
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAH  H4   H5
CONECT      CAH    4 CAG  CAI  H6   H7
CONECT      CAI    4 CAH  CAJ  H8   H9
CONECT      CAJ    4 CAI  CAK  H10  H11
CONECT      CAK    3 CAJ  CAE  CAF
CONECT      CAE    3 CAK  CAC  H12
CONECT      CAC    3 CAE  CAB  H13
CONECT      CAB    3 CAC  CAD  H14
CONECT      CAD    3 CAB  CAF  H15
CONECT      CAF    3 CAK  CAD  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAE
CONECT      H13    1 CAC
CONECT      H14    1 CAB
CONECT      H15    1 CAD
CONECT      H16    1 CAF
END   
HET    3H2             27
HETNAM     3H2 pentylbenzene
FORMUL      3H2    C11 H16

RESIDUE   3H3     68
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     3 C7   C9   H3
CONECT      C2     3 C3   C1   H4
CONECT      C3     3 C2   C4   H6
CONECT      O3     1 C22
CONECT      C4     3 C3   C5   H8
CONECT      O4     1 C23
CONECT      C5     3 C4   C6   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C1     4 C2   C11  C    H12
CONECT      O1     2 C11  C10
CONECT      C23    3 O4   N    C24
CONECT      N      3 C23  C22  H13
CONECT      C22    3 O3   N    C21
CONECT      C21    4 C22  C20  H14  H15
CONECT      C24    4 C23  C20  H16  H17
CONECT      C20    4 C21  C24  C19  H18
CONECT      C19    4 C20  C18  H19  H20
CONECT      C18    4 C19  O5   C17  H21
CONECT      O5     2 C18  H22
CONECT      C17    4 C18  C16  H23  H24
CONECT      C16    3 C17  O2   C14
CONECT      O2     1 C16
CONECT      C14    4 C16  C15  C13  H25
CONECT      C15    4 C14  H26  H27  H28
CONECT      C13    3 C14  C12  H29
CONECT      C12    3 C13  C25  C11
CONECT      C25    4 C12  H30  H31  H32
CONECT      C11    4 C1   O1   C12  H33
CONECT      C      4 C1   H34  H35  H36
CONECT      C10    3 O1   O    C9
CONECT      O      1 C10
CONECT      C9     3 C8   C10  H37
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C1
CONECT      H13    1 N
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 O5
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C13
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C11
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      H37    1 C9
END   
HET    3H3             68
HETNAM     3H3 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3
HETNAM   2 3H3 -methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooc
HETNAM   3 3H3 t-6-en-1-yl}piperidine-2,6-dione
FORMUL      3H3    C26 H35 N1 O6

RESIDUE   3H4     86
CONECT      CAF    4 CAA  CAE  H1   H2
CONECT      CAA    3 CAF  CAB  H3
CONECT      CAB    3 CAA  OAG  CAC
CONECT      OAG    2 CAB  CAH
CONECT      CAH    4 OAG  H4   H5   H6
CONECT      CAC    3 CAB  OAI  OAD
CONECT      OAI    1 CAC
CONECT      OAD    2 CAC  CAE
CONECT      CAE    4 CAF  OAD  CAJ  H7
CONECT      CAJ    4 CAE  CAK  CAL  H8
CONECT      CAK    4 CAJ  H9   H10  H11
CONECT      CAL    3 CAJ  CAM  H12
CONECT      CAM    3 CAL  CAO  CAN
CONECT      CAO    4 CAM  H13  H14  H15
CONECT      CAN    3 CAM  CAP  H16
CONECT      CAP    3 CAN  CAQ  H17
CONECT      CAQ    3 CAP  CAR  H18
CONECT      CAR    3 CAQ  CAS  H19
CONECT      CAS    3 CAR  OAU  N
CONECT      OAU    1 CAS
CONECT      N      3 CAS  CA   H20
CONECT      CA     4 N    CB   C    H21
CONECT      CB     4 CA   CG1  CBA  CG2
CONECT      CG1    4 CB   H22  H23  H24
CONECT      CBA    4 CB   H25  H26  H27
CONECT      CG2    4 CB   H28  H29  H30
CONECT      C      3 CA   O    NBB
CONECT      O      1 C
CONECT      NBB    3 C    CBC  H46
CONECT      CBC    3 NBB  CBE  H31
CONECT      CBE    3 CBC  CBF  H32
CONECT      CBF    4 CBE  CBG  H34  H35
CONECT      CBG    4 CBF  OBH  CBI  H36
CONECT      OBH    2 CBG  CBM
CONECT      CBM    3 OBH  OBO  NBN
CONECT      OBO    1 CBM
CONECT      NBN    3 CBM  H37  H38
CONECT      CBI    4 CBG  CBJ  H39  H40
CONECT      CBJ    3 CBI  CBK  H41
CONECT      CBK    3 CBJ  CBL  H42
CONECT      CBL    4 CBK  H43  H44  H45
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAE
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAN
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 N
CONECT      H21    1 CA
CONECT      H22    1 CG1
CONECT      H23    1 CG1
CONECT      H24    1 CG1
CONECT      H25    1 CBA
CONECT      H26    1 CBA
CONECT      H27    1 CBA
CONECT      H28    1 CG2
CONECT      H29    1 CG2
CONECT      H30    1 CG2
CONECT      H31    1 CBC
CONECT      H32    1 CBE
CONECT      H34    1 CBF
CONECT      H35    1 CBF
CONECT      H36    1 CBG
CONECT      H37    1 NBN
CONECT      H38    1 NBN
CONECT      H39    1 CBI
CONECT      H40    1 CBI
CONECT      H41    1 CBJ
CONECT      H42    1 CBK
CONECT      H43    1 CBL
CONECT      H44    1 CBL
CONECT      H45    1 CBL
CONECT      H46    1 NBB
END   
HET    3H4             86
HETSYN     3H4 PM060184
HETNAM     3H4 (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo
HETNAM   2 3H4 -3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl
HETNAM   3 3H4 }-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate
FORMUL      3H4    C31 H45 N3 O7

RESIDUE   3H5     32
CONECT      C11    3 N10  N12  N19
CONECT      C13    3 C14  N12  C18
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C17  H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    3 C01  N03  C07
CONECT      N03    2 C02  N04
CONECT      N04    3 N03  C05  C06
CONECT      C05    4 N04  H7   H8   H9
CONECT      C06    3 N04  C07  H10
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C11  C08  H11
CONECT      N12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  N19
CONECT      N19    2 C11  C18
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 N10
CONECT      H12    1 N12
CONECT      H13    1 C17
END   
HET    3H5             32
HETNAM     3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-car
HETNAM   2 3H5 boxamide
FORMUL      3H5    C13 H13 N5 O1

RESIDUE   3H6     36
CONECT      C11    3 C10  N12  C06
CONECT      C13    3 C14  C17  C02
CONECT      C14    3 C13  N15  H1
CONECT      C17    3 C13  C18  N16
CONECT      C18    3 C17  C19  C24
CONECT      C10    3 C11  C09  H2
CONECT      N12    3 C11  C04  H3
CONECT      O01    1 C02
CONECT      C02    3 C13  O01  N03
CONECT      N03    3 C02  C04  H4
CONECT      C04    3 N12  N03  N05
CONECT      N05    2 C04  C06
CONECT      C06    3 C11  N05  C07
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  H8
CONECT      N15    3 C14  N16  H9
CONECT      N16    2 C17  N15
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  F22  C23
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H12
CONECT      C24    3 C18  C23  H13
CONECT      H1     1 C14
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 N03
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 N15
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C24
END   
HET    3H6             36
HETNAM     3H6 N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole
HETNAM   2 3H6 -4-carboxamide
FORMUL      3H6    C17 H12 F1 N5 O1

RESIDUE   3H7     16
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  S12
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C11
CONECT      C05    3 C04  F06  C07
CONECT      F06    1 C05
CONECT      C07    3 C05  C08  H3
CONECT      C08    3 C07  F09  C10
CONECT      F09    1 C08
CONECT      C10    3 C08  C11  H4
CONECT      C11    3 C04  C10  S12
CONECT      S12    2 C02  C11
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C07
CONECT      H4     1 C10
END   
HET    3H7             16
HETNAM     3H7 4,6-difluoro-1,3-benzothiazol-2-amine
FORMUL      3H7    C7 H4 F2 N2 S1

RESIDUE   3H8     51
CONECT      C10    3 C11  C09  H1
CONECT      C18    3 N17  O19  N20
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  N14
CONECT      C13    3 C12  C08  H3
CONECT      C16    3 C15  C28  N17
CONECT      C15    3 C16  N14  H4
CONECT      C23    3 C24  C22  H5
CONECT      C24    3 C23  C25  H6
CONECT      C22    3 C23  C21  H7
CONECT      C21    3 C22  C26  N20
CONECT      C26    3 C21  C25  CL
CONECT      C31    3 C30  N32  H8
CONECT      C30    3 C31  C04  H9
CONECT      N32    2 C31  C02
CONECT      C28    3 C16  N29  H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C02    3 N32  C01  C03
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C30  C03  N05
CONECT      N05    3 C04  C06  H15
CONECT      C06    3 N05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C13  C06  C09
CONECT      C09    3 C10  C08  H16
CONECT      N14    3 C12  C15  N29
CONECT      N17    3 C18  C16  H17
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H18
CONECT      C25    3 C24  C26  H19
CONECT      CL     1 C26
CONECT      N29    2 C28  N14
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C23
CONECT      H6     1 C24
CONECT      H7     1 C22
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C28
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C03
CONECT      H15    1 N05
CONECT      H16    1 C09
CONECT      H17    1 N17
CONECT      H18    1 N20
CONECT      H19    1 C25
END   
HET    3H8             51
HETNAM     3H8 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl
HETNAM   2 3H8 )-N-(2-methylpyridin-4-yl)benzamide
FORMUL      3H8    C23 H19 Cl1 N6 O2

RESIDUE   3H9     98
CONECT      C1     3 O1   C2   S1P
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C1   C2P
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3B
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H1B    1 C1B
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4B    1 C4B
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    3H9             98
HETNAM     3H9 (S)-3-Hydroxyhexanoyl-CoA
FORMUL      3H9    C27 H42 N7 O18 P3 S1 4-

RESIDUE   3HA     18
CONECT      O8     2 C7   HO8
CONECT      C7     3 O8   O9   C2
CONECT      O9     1 C7
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O11  C3
CONECT      O11    2 C4   H11
CONECT      C3     3 C2   C4   N10
CONECT      N10    3 C3  H101 H102
CONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 O11
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    3HA             18
HETSYN     3HA 2-AMINO-3-HYDROXYBENZOIC ACID
HETNAM     3HA 3-HYDROXYANTHRANILIC ACID
FORMUL      3HA    C7 H7 N1 O3

RESIDUE   3HB     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   HO3
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    3HB             16
HETNAM     3HB 3-HYDROXYBENZOIC ACID
FORMUL      3HB    C7 H6 O3

RESIDUE   3HC     96
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    3HC             96
HETSYN     3HC 3-HYDROXYBUTYRYL-COENZYME A
HETNAM     3HC 3-HYDROXYBUTANOYL-COENZYME A
FORMUL      3HC    C25 H42 N7 O18 P3 S1

RESIDUE   3HD     26
CONECT      C1     4 C2   O5   H1   HC1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CH3
CONECT      CH3    4 O3   H31  H32  H33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HC1    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H31    1 CH3
CONECT      H32    1 CH3
CONECT      H33    1 CH3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    3HD             26
HETSYN     3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL
HETNAM     3HD 1,5-anhydro-3-O-methyl-D-mannitol
FORMUL      3HD    C7 H14 O5

RESIDUE   3HE     43
CONECT      C1     4 C2   C6   C    H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   C14  H4
CONECT      C4     3 C3   C5   O
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C1   C5   H6   H7
CONECT      O2     1 C12
CONECT      C12    3 O2   N    C13
CONECT      N      3 C12  C11  H8
CONECT      C11    3 N    O1   C10
CONECT      O1     1 C11
CONECT      C10    4 C11  C9   H9   H10
CONECT      C13    4 C12  C9   H11  H12
CONECT      C9     4 C10  C13  C8   H13
CONECT      C8     4 C9   C7   H14  H15
CONECT      C7     4 C5   C8   O3   H16
CONECT      O3     2 C7   H17
CONECT      O      1 C4
CONECT      C14    4 C3   H18  H19  H20
CONECT      C      4 C1   H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 O3
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    3HE             43
HETNAM     3HE 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-h
HETNAM   2 3HE ydroxyethyl}piperidine-2,6-dione
FORMUL      3HE    C15 H23 N1 O4

RESIDUE   3HF     90
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C7   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C11  H5
CONECT      C6     3 C10  C12  H6
CONECT      C7     3 C2   C15  H7
CONECT      C8     3 C3   C17  H8
CONECT      C9     3 C4   C17  H9
CONECT      C10    3 C6   C18  H10
CONECT      C11    3 C5   C19  H11
CONECT      C12    3 C6   C20  H12
CONECT      C13    3 C18  C20  H13
CONECT      C14    3 C16  N37  H14
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C14  C15  C21
CONECT      C17    3 C8   C9   C26
CONECT      C18    3 C10  C13  C27
CONECT      C19    3 C11  C15  N37
CONECT      C20    3 C12  C13  O44
CONECT      C21    3 C16  N38  O41
CONECT      C22    3 N37  N40  O42
CONECT      C23    4 C28  H23 H23A H23B
CONECT      C24    4 C29  H24 H24A H24B
CONECT      C25    4 O44  H25 H25A H25B
CONECT      C26    4 C17  C35  H26 H26A
CONECT      C27    4 C18  N39  H27 H27A
CONECT      C28    4 C23  C30  H28 H28A
CONECT      C29    4 C24  C31  H29 H29A
CONECT      C30    4 C28  C32  H30 H30A
CONECT      C31    4 C29  C33  H31 H31A
CONECT      C32    4 C30  N40  H32 H32A
CONECT      C33    4 C31  N40  H33 H33A
CONECT      C34    4 C36  N39  H34 H34A
CONECT      C35    4 C26  C36  N38  H35
CONECT      C36    4 C34  C35  O43  H36
CONECT      N37    3 C14  C19  C22
CONECT      N38    3 C21  C35 HN38
CONECT      N39    3 C27  C34 HN39
CONECT      N40    3 C22  C32  C33
CONECT      O41    1 C21
CONECT      O42    1 C22
CONECT      O43    2 C36 HO43
CONECT      O44    2 C20  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     HN38    1 N38
CONECT     HN39    1 N39
CONECT     HO43    1 O43
END   
HET    3HF             90
HETNAM     3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)am
HETNAM   2 3HF ino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxami
HETNAM   3 3HF de
FORMUL      3HF    C36 H46 N4 O4

RESIDUE   3HG     18
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O3   C2
CONECT      O3     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O4   O5
CONECT      O4     1 C5
CONECT      O5     2 C5   HO5
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
END   
HET    3HG             18
HETSYN     3HG 3-HYDROXYGLUTARIC ACID
HETNAM     3HG 3-HYDROXYPENTANEDIOIC ACID
FORMUL      3HG    C5 H8 O5

RESIDUE   3HH     82
CONECT      C1     3 C4   C10  H1
CONECT      F1     1 C56
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   C3   H2
CONECT      F2     1 C54
CONECT      N2     1 C7
CONECT      C3     3 C2   C4   C34
CONECT      C4     3 C1   C3   C6
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 N1   C4   C5
CONECT      C7     2 N2   C10
CONECT      C8     4 C18  H8   H8A  H8B
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C1   C7   C9
CONECT      C11    3 N1   N12  O33
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12  H13 H13A H13B
CONECT      C14    4 N12  C15  H14 H14A
CONECT      C15    4 C14  C18  H15 H15A
CONECT      C18    4 C8   C15  H18 H18A
CONECT      O33    1 C11
CONECT      C34    3 C3   N35  O46
CONECT      N35    3 C34  C36 HN35
CONECT      C36    4 N35  C37  C48  H36
CONECT      C37    4 C36  C38  O63  H37
CONECT      C38    4 C37  N39  H38 H38A
CONECT      N39    3 C38  C42 HN39
CONECT      C42    4 N39  C43  H42 H42A
CONECT      C43    3 C42  C67  C71
CONECT      O46    1 C34
CONECT      C48    4 C36  C50  H48 H48A
CONECT      C50    3 C48  C53  C57
CONECT      C53    3 C50  C54  H53
CONECT      C54    3 F2   C53  C55
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 F1   C55  C57
CONECT      C57    3 C50  C56  H57
CONECT      O63    2 C37 HO63
CONECT      C67    3 C43  C68  H67
CONECT      C68    3 C67  C69  O76
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C43  C70  H71
CONECT      O76    2 C68  C77
CONECT      C77    4 O76  H77 H77A H77B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT     HO63    1 O63
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
END   
HET    3HH             82
HETNAM     3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)
HETNAM   2 3HH -2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methy
HETNAM   3 3HH l-1H-indole-1,3-dicarboxamide
FORMUL      3HH    C34 H37 F2 N5 O4

RESIDUE   3HI     77
CONECT      N1     3 C5   C7   C12
CONECT      C5     3 N1   C27  C1
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  O2   C23
CONECT      C28    3 C22  C19  H28
CONECT      O7     1 C36
CONECT      C36    3 O7   O6   C35
CONECT      O6     2 C36  HO6
CONECT      C35    4 C36  C11  H35 H35A
CONECT      C11    4 C10  C35  O3   H11
CONECT      O3     2 C11  HO3
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C2     3 C12  C1   C3
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C19    3 C28  C16  H19
CONECT      C16    3 C31  C19  H16
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      O2     2 C26  HO2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      HO6    1 O6
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H23    1 C23
CONECT      H29    1 C29
END   
HET    3HI             77
HETNAM     3HI (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carba
HETNAM   2 3HI moyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-di
HETNAM   3 3HI hydroxyheptanoic acid
FORMUL      3HI    C33 H35 F1 N2 O6

RESIDUE   3HJ     51
CONECT      C13    3 C08  C12  H1
CONECT      C15    3 N14  C16  H2
CONECT      N20    3 C21  C18  H3
CONECT      C21    3 N20  C22  C26
CONECT      C23    3 C24  C22  H4
CONECT      C24    3 C23  C25  H5
CONECT      C25    3 C24  C26  H6
CONECT      C27    3 C16  N28  H7
CONECT      C29    3 C30  C04  H8
CONECT      C30    3 C29  N31  H9
CONECT      C01    4 C02  H10  H11  H12
CONECT      C02    3 C01  C03  N31
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C29  C03  N05
CONECT      N05    3 C04  C06  H14
CONECT      C06    3 N05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C13  C06  C09
CONECT      C09    3 C08  C10  H15
CONECT      C10    3 C09  C11  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  C11  N14
CONECT      N14    3 C15  C12  N28
CONECT      C16    3 C15  C27  N17
CONECT      N17    3 C16  C18  H18
CONECT      C18    3 N20  N17  O19
CONECT      O19    1 C18
CONECT      C22    3 C21  C23  H19
CONECT      C26    3 C21  C25  H20
CONECT      N28    2 C27  N14
CONECT      N31    2 C30  C02
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 N20
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C25
CONECT      H7     1 C27
CONECT      H8     1 C29
CONECT      H9     1 C30
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C03
CONECT      H14    1 N05
CONECT      H15    1 C09
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 N17
CONECT      H19    1 C22
CONECT      H20    1 C26
END   
HET    3HJ             51
HETNAM     3HJ N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-
HETNAM   2 3HJ 1H-pyrazol-1-yl}benzamide
FORMUL      3HJ    C23 H20 N6 O2

RESIDUE   3HK     58
CONECT      N4     1 C21
CONECT      C21    2 N4   C18
CONECT      C18    3 C21  C17  C19
CONECT      C17    3 C18  C16  H21
CONECT      C16    3 C17  C15  H20
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C15  H23
CONECT      C15    3 C16  C20  C14
CONECT      C14    3 C15  C12  N3
CONECT      C12    3 C14  C11  C13
CONECT      C11    4 C12  C10  H18  H19
CONECT      N3     2 C14  N2
CONECT      N2     3 N3   C13  H2
CONECT      C13    3 C12  N2   C22
CONECT      C22    3 C13  C10  C23
CONECT      C10    3 C11  C22  C9
CONECT      C9     3 C10  C8   H17
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  O3   C8
CONECT      O3     2 C24  C25
CONECT      C25    4 O3   H25  H27  H26
CONECT      C8     3 C9   C24  O2
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   C6   H15  H16
CONECT      C6     4 C7   C5   H13  H14
CONECT      C5     4 C6   N1   H12  H11
CONECT      N1     3 C5   C2   C3
CONECT      C2     4 N1   C1   H6   H5
CONECT      C1     4 C2   O1   H4   H3
CONECT      C3     4 N1   C4   H7   H8
CONECT      C4     4 C3   O1   H10  H9
CONECT      O1     2 C1   C4
CONECT      H21    1 C17
CONECT      H20    1 C16
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H2     1 N2
CONECT      H17    1 C9
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C25
CONECT      H26    1 C25
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H12    1 C5
CONECT      H11    1 C5
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H9     1 C4
END   
HET    3HK             58
HETNAM     3HK 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroi
HETNAM   2 3HK ndeno[1,2-c]pyrazol-3-yl}benzonitrile
FORMUL      3HK    C25 H26 N4 O3

RESIDUE   3HL     15
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   OA   OB
CONECT      OA     1 C
CONECT      OB     2 C    HOB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HOB    1 OB
END   
HET    3HL             15
HETNAM     3HL (3S)-3-HYDROXYBUTANOIC ACID
FORMUL      3HL    C4 H8 O3

RESIDUE   3HM     18
CONECT      CAH    4 CAI  HAH HAHA HAHB
CONECT      CAI    3 CAH  NAJ  CAC
CONECT      NAJ    2 CAI  CAK
CONECT      CAK    3 NAJ  CAE  HAK
CONECT      CAE    3 CAK  CAF  CAD
CONECT      CAF    3 CAE  OAA  OAG
CONECT      OAA    2 CAF HOAA
CONECT      OAG    1 CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAI  CAD  OAB
CONECT      OAB    2 CAC HOAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAK    1 CAK
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT     HOAB    1 OAB
END   
HET    3HM             18
HETSYN     3HM 2-methyl-3-hydroxypyridine-5-carboxylic acid
HETNAM     3HM 5-hydroxy-6-methylpyridine-3-carboxylic acid
FORMUL      3HM    C7 H7 N1 O3

RESIDUE   3HN     51
CONECT      C10    3 C09  C11  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    3 C01  C03  N32
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  N05  C30
CONECT      N05    3 C04  C06  H6
CONECT      C06    3 N05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  C09  C13
CONECT      C09    3 C10  C08  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  N14
CONECT      C13    3 C08  C12  H9
CONECT      N14    3 C12  C15  N29
CONECT      C15    3 N14  C16  H10
CONECT      C16    3 C15  N17  C28
CONECT      N17    3 C16  C18  H11
CONECT      C18    3 N17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H12
CONECT      C21    3 N20  C22  C27
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  F25  C26
CONECT      F25    1 C24
CONECT      C26    3 C24  C27  H15
CONECT      C27    3 C21  C26  H16
CONECT      C28    3 C16  N29  H17
CONECT      N29    2 N14  C28
CONECT      C30    3 C04  C31  H18
CONECT      C31    3 C30  N32  H19
CONECT      N32    2 C02  C31
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 N05
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 N17
CONECT      H12    1 N20
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C31
END   
HET    3HN             51
HETNAM     3HN 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl
HETNAM   2 3HN )-N-(2-methylpyridin-4-yl)benzamide
FORMUL      3HN    C23 H19 F1 N6 O2

RESIDUE   3HO     27
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    3HO             27
HETNAM     3HO (3S)-3-hydroxyoctanoic acid
FORMUL      3HO    C8 H16 O3

RESIDUE   3HP     19
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   HO3
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    3HP             19
HETNAM     3HP 3-HYDROXYPHENYLACETATE
FORMUL      3HP    C8 H8 O3

RESIDUE   3HQ     54
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C32
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  N06  C31
CONECT      N06    3 C05  C07  H6
CONECT      C07    3 N06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  H7
CONECT      C10    3 N09  C11  C14
CONECT      C11    3 C10  N12  H8
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  C15
CONECT      C14    3 C10  N13  H9
CONECT      C15    3 N13  C16  C20
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H13
CONECT      C21    3 C19  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H14
CONECT      C24    3 N23  C25  C30
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  N27  H16
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C30
CONECT      C29    4 C28  H17  H18  H19
CONECT      C30    3 C24  C28  H20
CONECT      C31    3 C05  C32  H21
CONECT      C32    3 C02  C31  H22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 N06
CONECT      H7     1 N09
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 N23
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
END   
HET    3HQ             54
HETNAM     3HQ 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl
HETNAM   2 3HQ )-N-(2-methylpyridin-4-yl)benzamide
FORMUL      3HQ    C24 H22 N6 O2

RESIDUE   3HR     15
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C1   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    3HR             15
HETNAM     3HR (3R)-3-hydroxybutanoic acid
FORMUL      3HR    C4 H8 O3

RESIDUE   3HS     59
CONECT      C10    3 C08  CL2  C12
CONECT      C13    3 C06  C12 H131
CONECT      C15    3 C14  C16  C39
CONECT      C17    3 C16  C18 H171
CONECT      C21    3 C22  N20  O37
CONECT      C22    3 C21  C23  C35
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27  O33
CONECT      C28    3 C27  C29 H281
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O41
CONECT      C03    3 C02  N04  C40
CONECT      N04    2 C03  N05
CONECT      N05    3 N04  C06  C14
CONECT      C06    3 C13  N05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C10  C07  CL1
CONECT      CL1    1 C08
CONECT      CL2    1 C10
CONECT      C12    3 C10  C13 H121
CONECT      C14    3 C15  N05  C40
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19  C38
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C21  C19 H201
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26  C34
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C28  C30  O33
CONECT      C30    3 C29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H2
CONECT      O33    2 C26  C29
CONECT      C34    3 C25  C35 H341
CONECT      C35    3 C22  C34  CL3
CONECT      CL3    1 C35
CONECT      O37    1 C21
CONECT      C38    3 C18  C39 H381
CONECT      C39    3 C15  C38 H391
CONECT      C40    3 C03  C14 H401
CONECT      O41    1 C02
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT      H1     1 O01
CONECT     H071    1 C07
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 N20
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT      H2     1 O32
CONECT     H341    1 C34
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
END   
HET    3HS             59
HETNAM     3HS 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}m
HETNAM   2 3HS ethyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carb
HETNAM   3 3HS oxylic acid
FORMUL      3HS    C29 H18 Cl3 N3 O6

RESIDUE   3HT     35
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C10    3 N11  N9   H10
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C18  C14  C16
CONECT      C17    3 C16  C12  N9
CONECT      C21    3 S22  N20  O32
CONECT      S22    1 C21
CONECT      N20    3 C21  N19 HN20
CONECT      N19    2 N20  C18
CONECT      O32    2 C21  C18
CONECT      C18    3 C15  N19  O32
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C12    3 C13  C17  N11
CONECT      N11    2 C10  C12
CONECT      N9     3 C6   C10  C17
CONECT      C3     3 C4   C8   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     HN20    1 N20
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    3HT             35
HETNAM     3HT 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxad
HETNAM   2 3HT iazole-2(3H)-thione
FORMUL      3HT    C16 H12 N4 O2 S1

RESIDUE   3HU     39
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAZ  HB   HBA
CONECT      OAB    1 CAP
CONECT      OAD    1 CAT
CONECT      OAE    1 CAU
CONECT      OAF    2 CAP HOAF
CONECT      CAH    3 CAI  SAO  HAH
CONECT      CAI    3 CAH  CAR  HAI
CONECT      CAJ    3 SAN  CAV  HAJ
CONECT      CAK    3 SAN  CAW  HAK
CONECT      CAL    4 CAR  NAY  HAL HALA
CONECT      SAN    2 CAJ  CAK
CONECT      SAO    2 CAH  CAS
CONECT      CAP    3 OAB  OAF  CAS
CONECT      CAR    3 CAI  CAL  CAS
CONECT      CAS    3 SAO  CAP  CAR
CONECT      CAT    3 OAD  CAV  NAY
CONECT      CAU    3 OAE  NAY  NAZ
CONECT      CAV    3 CAJ  CAT  CAW
CONECT      CAW    3 CAK  CAV  NAZ
CONECT      NAY    3 CAL  CAT  CAU
CONECT      NAZ    3 CB   CAU  CAW
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    3HU             39
HETNAM     3HU (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-Y
HETNAM   2 3HU L)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
FORMUL      3HU    C15 H13 N3 O6 S2

RESIDUE   3HV     63
CONECT      C10    3 C09  C11  O14
CONECT      C15    3 C06  C16 H151
CONECT      C17    4 C04  C18 H171  H3
CONECT      C20    4 C21  N19 H202 H201
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C21  C25 H241
CONECT      C26    3 C23  C25  C27
CONECT      C28    3 C27  C29 H281
CONECT      S01    1 C02
CONECT      C02    3 S01  C03  N19
CONECT      C03    3 C02  C04  C16
CONECT      C04    3 C17  C03  C05
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C15  C05  C07
CONECT      C07    3 C06  C08  O14
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H1
CONECT      O14    2 C10  C07
CONECT      C16    3 C15  C03 H161
CONECT      C18    4 C17  N19 H181  H4
CONECT      N19    3 C20  C02  C18
CONECT      C23    3 C22  C26 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C26  C28  N34
CONECT      C29    3 C28  C30  N33
CONECT      C30    3 C29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H2
CONECT      N33    2 C29  N34
CONECT      N34    3 C27  N33  C35
CONECT      C35    3 N34  C36  C42
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  CL3  C40
CONECT      CL3    1 C38
CONECT      C40    3 C38  CL4  C42
CONECT      CL4    1 C40
CONECT      C42    3 C35  C40 H421
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT      H1     1 O13
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT      H2     1 O32
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H421    1 C42
CONECT      H3     1 C17
CONECT      H4     1 C18
END   
HET    3HV             63
HETNAM     3HV 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoq
HETNAM   2 3HV uinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-
HETNAM   3 3HV 1H-pyrazole-3-carboxylic acid
FORMUL      3HV    C31 H21 Cl2 N3 O5 S1

RESIDUE   3HW     59
CONECT      C10    3 C08  CL1  C12
CONECT      C13    3 C06  C12 H131
CONECT      C15    3 C14  C16  C38
CONECT      C17    3 C16  C18 H171
CONECT      C21    4 C22  N20 H211 H212
CONECT      C22    3 C21  C23  C35
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27  O33
CONECT      C28    3 C27  C29 H281
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O40
CONECT      C03    3 C02  N04  C39
CONECT      N04    2 C03  N05
CONECT      N05    3 N04  C06  C14
CONECT      C06    3 C13  N05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C10  C07  CL0
CONECT      CL0    1 C08
CONECT      CL1    1 C10
CONECT      C12    3 C10  C13 H121
CONECT      C14    3 C15  N05  C39
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19  C37
CONECT      C19    3 C18  N20  S36
CONECT      N20    3 C21  C19 H201
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26  C34
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C28  C30  O33
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H2
CONECT      O32    1 C30
CONECT      O33    2 C26  C29
CONECT      C34    3 C25  C35 H341
CONECT      C35    3 C22  C34 H351
CONECT      S36    1 C19
CONECT      C37    3 C18  C38 H371
CONECT      C38    3 C15  C37 H381
CONECT      C39    3 C03  C14 H391
CONECT      O40    1 C02
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT      H1     1 O01
CONECT     H071    1 C07
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H201    1 N20
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT      H2     1 O31
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
END   
HET    3HW             59
HETNAM     3HW 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phen
HETNAM   2 3HW yl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic aci
HETNAM   3 3HW d
FORMUL      3HW    C29 H19 Cl2 N3 O5 S1

RESIDUE   3HX     39
CONECT      NO     3 O2   O3   NH1
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   NA   H1   H2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 NO   CZ  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      NA     3 C    O1'  C1'
CONECT      O1'    2 NA  HO1'
CONECT      NB     3 C2' HNB1 HNB2
CONECT      C1'    4 NA   C2' H1'1 H1'2
CONECT      C2'    4 NB   C1' H2'1 H2'2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HO1'    1 O1'
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    3HX             39
HETNAM     3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}
HETNAM   2 3HX -N'-NITROGUANIDINE
FORMUL      3HX    C8 H21 N7 O3

RESIDUE   3HY     17
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   O2
CONECT      C8     3 C7   C3   H4
CONECT      C2     4 O1   C3   H5   H6
CONECT      O1     2 C2   H7
CONECT      C3     3 C4   C8   C2
CONECT      O2     2 C7   H8
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 O1
CONECT      H8     1 O2
END   
HET    3HY             17
HETNAM     3HY 3-(hydroxymethyl)phenol
FORMUL      3HY    C7 H8 O2

RESIDUE   3HZ     65
CONECT      C10    3 C08  CL1  C12
CONECT      C13    3 C06  C12 H131
CONECT      C15    3 C14  C16  C40
CONECT      C17    3 C16  C18 H171
CONECT      C21    3 C22  N20  O23
CONECT      C22    4 C21 H222 H223 H221
CONECT      C24    4 N20  C25 H241 H242
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C27  C29  C37
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O42
CONECT      C03    3 C02  N04  C41
CONECT      N04    2 C03  N05
CONECT      N05    3 N04  C06  C14
CONECT      C06    3 C13  N05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C10  C07  CL0
CONECT      CL0    1 C08
CONECT      CL1    1 C10
CONECT      C12    3 C10  C13 H121
CONECT      C14    3 C15  N05  C41
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19  C39
CONECT      C19    4 C18  N20 H192 H191
CONECT      N20    3 C21  C24  C19
CONECT      O23    1 C21
CONECT      C25    3 C24  C26  C38
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C28  C30  O36
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33  O36
CONECT      C33    3 C32  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H2
CONECT      O36    2 C29  C32
CONECT      C37    3 C28  C38 H371
CONECT      C38    3 C25  C37 H381
CONECT      C39    3 C18  C40 H391
CONECT      C40    3 C15  C39 H401
CONECT      C41    3 C03  C14 H411
CONECT      O42    1 C02
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT      H1     1 O01
CONECT     H071    1 C07
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT      H2     1 O35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
END   
HET    3HZ             65
HETNAM     3HZ 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methy
HETNAM   2 3HZ l)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxyl
HETNAM   3 3HZ ic acid
FORMUL      3HZ    C31 H23 Cl2 N3 O6

RESIDUE   3I0     29
CONECT      S1     4 C4   O3   O4   O5
CONECT      C2     3 C3   C1   O6
CONECT      C3     3 C2   C4   H1
CONECT      C5     3 C6   C4   H2
CONECT      C6     3 C5   C1   C7
CONECT      C9     3 C    C8   H3
CONECT      N      3 C    H4   H5
CONECT      C      3 C9   N    C1
CONECT      O      1 S
CONECT      C1     3 C2   C6   C
CONECT      C4     3 S1   C3   C5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C9   C7   S
CONECT      O1     2 S    H8
CONECT      O2     1 S
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 S1   H9
CONECT      O6     2 C2   H7
CONECT      S      4 O    C8   O1   O2
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C7
CONECT      H7     1 O6
CONECT      H8     1 O1
CONECT      H9     1 O5
END   
HET    3I0             29
HETNAM     3I0 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
FORMUL      3I0    C10 H9 N1 O7 S2

RESIDUE   3I3     50
CONECT      C1     4 S2   H1   H2   H3
CONECT      C5     3 C6   S2   C14
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C11    3 C10  N12  H7
CONECT      C15    3 C10  N16  C20
CONECT      C17    3 N16  N18  N25
CONECT      C19    3 N18  C20  H8
CONECT      C21    4 C20  F22  F23  F24
CONECT      C30    4 C29  N31  H9   H10
CONECT      C32    4 C26  N31  H11  H12
CONECT      S2     4 C1   C5   O3   O4
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C11  C15  C9
CONECT      N12    3 C11  C14  H13
CONECT      C14    3 C5   C9   N12
CONECT      N16    2 C15  C17
CONECT      N18    2 C17  C19
CONECT      C20    3 C15  C19  C21
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      N25    3 C17  C26  H14
CONECT      C26    4 C32  N25  C28  H15
CONECT      C28    4 C26  C29  H16  H17
CONECT      C29    4 C30  C28  H18  H19
CONECT      N31    3 C30  C32  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C19
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 N12
CONECT      H14    1 N25
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 N31
END   
HET    3I3             50
HETNAM     3I3 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin
HETNAM   2 3I3 -3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
FORMUL      3I3    C19 H20 F3 N5 O2 S1

RESIDUE   3I4     41
CONECT      C1     3 C2   N1   O1
CONECT      C2     4 C1   C3   N2   H1
CONECT      C3     4 C2   O2   H2   H3
CONECT      C4     3 C5   N2   O3
CONECT      C5     4 C4   N3   H4   H5
CONECT      C6     4 O4   C7   H6   H7
CONECT      C11    3 C10  C12  H8
CONECT      N1     3 C1   H9   H10
CONECT      O1     1 C1
CONECT      O2     2 C3   H11
CONECT      N2     3 C2   C4   H12
CONECT      O3     1 C4
CONECT      N3     3 C5   O4   H13
CONECT      O4     2 C6   N3
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C11  C9   S1
CONECT      S1     4 C10  N4   O5   O6
CONECT      N4     3 S1   H16  H17
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C12    3 C11  C7   H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C11
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 O2
CONECT      H12    1 N2
CONECT      H13    1 N3
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 N4
CONECT      H17    1 N4
CONECT      H18    1 C12
END   
HET    3I4             41
HETNAM     3I4 (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]e
HETNAM   2 3I4 thanoylamino]propanamide
FORMUL      3I4    C12 H18 N4 O6 S

RESIDUE   3I6     39
CONECT      O15    2 C14  H15
CONECT      C14    4 O15  C13 H141 H142
CONECT      C13    4 C14  C15  N9   H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      N9     3 C13  C9   H9
CONECT      C9     3 N9   N10  C8
CONECT      N10    2 C9   C11
CONECT      C8     3 C9   BR1  C7
CONECT      BR1    1 C8
CONECT      C7     3 C8   N12  H7
CONECT      N12    2 C7   C11
CONECT      C11    3 N10  N12  N1
CONECT      N1     3 C11  C2   H1
CONECT      C2     3 N1   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C1     3 C2   C6   HA
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   S1
CONECT      S1     4 C5   O2   O3   N4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1  H41N H42N
CONECT      H15    1 O15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      HA     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H41N    1 N4
CONECT     H42N    1 N4
END   
HET    3I6             39
HETNAM     3I6 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO
HETNAM   2 3I6 )BENZENESULFONAMIDE
FORMUL      3I6    C13 H16 Br1 N5 O3 S1

RESIDUE   3I7     46
CONECT      N1     4 C2   HN1 HN1A HN1B
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     3 O5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C21
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C8   C22  C25
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C22  N24
CONECT      N24    3 N23  C25 HN24
CONECT      C25    3 C21  N24  H25
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT     HN1B    1 N1
CONECT     HN24    1 N24
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
END   
HET    3I7             46
HETNAM     3I7 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propa
HETNAM   2 3I7 n-1-aminium
FORMUL      3I7    C19 H21 N4 O2 1+

RESIDUE   3IB     28
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO1    1 O1
END   
HET    3IB             28
HETNAM     3IB 3-INDOLEBUTYRIC ACID
FORMUL      3IB    C12 H13 N1 O2

RESIDUE   3ID     18
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O1     2 C5   H1O
CONECT      O2     2 C6   H2O
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H1O    1 O1
CONECT      H2O    1 O2
END   
HET    3ID             18
HETNAM     3ID 3H-INDOLE-5,6-DIOL
FORMUL      3ID    C8 H7 N1 O2

RESIDUE   3IE     17
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    4 C01  C03  N06 H021
CONECT      C03    4 C02  O04 H032 H031
CONECT      C05    4 O04 H051 H052 H053
CONECT      N06    3 C02 H061 H062
CONECT      O04    2 C03  C05
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H053    1 C05
CONECT     H061    1 N06
CONECT     H062    1 N06
END   
HET    3IE             17
HETNAM     3IE (2~{S})-1-methoxypropan-2-amine
FORMUL      3IE    C4 H11 N1 O1

RESIDUE   3IF     56
CONECT      N1     3 C8   C9   H1
CONECT      N3     2 C8   N2
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C7     4 C8   C3   H5   H6
CONECT      C8     3 N1   N3   C7
CONECT      C10    3 C9   N4   O1
CONECT      C13    3 C17  C14  O2
CONECT      C15    3 C11  N5   O3
CONECT      C17    3 C13  C18  H7
CONECT      C20    3 C14  C19  H8
CONECT      C21    2 C22  C19
CONECT      C22    2 C21  C23
CONECT      C24    4 C23  C25  H9   H10
CONECT      C1     3 C6   C2   H11
CONECT      C11    4 C15  C12  N4   H12
CONECT      C12    4 C11  O2   H13  H14
CONECT      C14    3 C13  C20  N5
CONECT      C16    4 N5   H15  H16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C21  C18
CONECT      C2     3 C1   C3   H19
CONECT      C23    4 C22  C24  C25  H20
CONECT      C25    4 C24  C23  H21  H22
CONECT      C3     3 C4   C7   C2
CONECT      C9     3 N1   C10  N2
CONECT      N2     2 N3   C9
CONECT      N4     3 C10  C11  H23
CONECT      N5     3 C15  C14  C16
CONECT      O1     1 C10
CONECT      O2     2 C13  C12
CONECT      O3     1 C15
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C1
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C2
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N4
END   
HET    3IF             56
HETNAM     3IF N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylide
HETNAM   2 3IF ne-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-
HETNAM   3 3IF 4H-1,2,4-triazole-3-carboxamide
FORMUL      3IF    C25 H23 N5 O3

RESIDUE   3IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  N6  H171 H172
CONECT      N6     3 C17  C13  HN6
CONECT      C13    3 N6   C19  O1
CONECT      C19    4 C13 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      O1     1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN6    1 N6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    3IG             55
HETNAM     3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY
HETNAM   2 3IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAM
HETNAM   3 3IG IDE
FORMUL      3IG    C20 H26 N6 O3

RESIDUE   3IH     97
CONECT      N1     2 C1   O1
CONECT      C1     3 N1   C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O1   C35
CONECT      O1     2 N1   C3
CONECT      C4     3 C1   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     4 N3   C9   C12  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    3 C8   O4   N4
CONECT      O4     1 C12
CONECT      N4     3 C12  C13  HN4
CONECT      C13    4 N4   C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C19    4 C20  C25  N5   H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O6   O7
CONECT      O6     1 C22
CONECT      O7     2 C22  C23
CONECT      C23    4 O7   C24 H231 H232
CONECT      C24    3 C23  C30  C34
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    4 C25  C27  C29  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N6  H281 H282
CONECT      N6     3 C28  C29  HN6
CONECT      C29    3 C26  N6   O8
CONECT      O8     1 C29
CONECT      C30    3 C24  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C24  C33  H34
CONECT      C35    4 C3  H351 H352 H353
CONECT      C18    3 C13  O5   N5
CONECT      O5     1 C18
CONECT      N5     3 C19  C18  HN5
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN6    1 N6
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      HN5    1 N5
END   
HET    3IH             97
HETSYN     3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHY
HETSYN   2 3IH L-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLA
HETSYN   3 3IH MINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-E
HETSYN   4 3IH NOIC ACID BENZYL ESTER
HETNAM     3IH N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-
HETNAM   2 3IH ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3
HETNAM   3 3IH -YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      3IH    C35 H48 N6 O8

RESIDUE   3II     77
CONECT      C1     3 C2   C19  H1
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   O7   N8
CONECT      C4     3 C2   C15  O17
CONECT      O5     2 C6   C16
CONECT      C6     4 O5   H6   H6A  H6B
CONECT      O7     1 C3
CONECT      N8     3 C3   C10  C11
CONECT      C9     4 C10  C12  H9   H9A
CONECT      C10    4 N8   C9   H10 H10A
CONECT      C11    4 N8   C13  H11 H11A
CONECT      C12    4 C9   C13  C14  N20
CONECT      C13    4 C11  C12  H13 H13A
CONECT      C14    3 C12  N21  O22
CONECT      C15    3 C4   C16  H15
CONECT      C16    3 O5   C15  C19
CONECT      O17    2 C4   C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      C19    3 C1   C16  H19
CONECT      N20    3 C12  C23  C24
CONECT      N21    3 C14  C23  C25
CONECT      O22    1 C14
CONECT      C23    4 N20  N21  H23 H23A
CONECT      C24    3 N20  C26  C27
CONECT      C25    4 N21  C29  H25 H25A
CONECT      C26    3 C24  C31  H26
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C30  H28
CONECT      C29    3 C25  O32  N33
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O32    1 C29
CONECT      N33    3 C29  C34 HN33
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    3 C35  C37  C42
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38 CL40  C41
CONECT     CL40    1 C39
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C36  C41 CL43
CONECT     CL43    1 C42
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN33    1 N33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
END   
HET    3II             77
HETNAM     3II N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphe
HETNAM   2 3II nyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-
HETNAM   3 3II 3-yl}acetamide
FORMUL      3II    C32 H34 Cl2 N4 O5

RESIDUE   3IK     54
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  C03  N21 H021
CONECT      C03    4 C02  O04 H031 H032
CONECT      C05    4 C06  C07  O04 H051
CONECT      C06    4 C05 H063 H062 H061
CONECT      C07    4 C05  O08 H072 H071
CONECT      C09    4 C10  C11  O08 H091
CONECT      C10    4 C09 H102 H103 H101
CONECT      C11    4 C09  O12 H112 H111
CONECT      C13    4 C14  C15  O12 H131
CONECT      C14    4 C13 H142 H143 H141
CONECT      C15    4 C13  O16 H152 H151
CONECT      C17    4 C18  O16 H171 H172
CONECT      C18    4 C17  O19 H182 H181
CONECT      C20    4 O19 H203 H201 H202
CONECT      N21    3 C02 H212  H1
CONECT      O04    2 C03  C05
CONECT      O08    2 C07  C09
CONECT      O12    2 C11  C13
CONECT      O16    2 C15  C17
CONECT      O19    2 C18  C20
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H051    1 C05
CONECT     H063    1 C06
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 N21
CONECT      H1     1 N21
END   
HET    3IK             54
HETNAM     3IK (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyet
HETNAM   2 3IK hoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropa
HETNAM   3 3IK n-2-amine
FORMUL      3IK    C15 H33 N1 O5

RESIDUE   3IL     26
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C15
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 O11  O12  C13
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      C13    4 C10  O14  C15  H13
CONECT      O14    2 C13  H14
CONECT      C15    4 C3   C13 H151 H152
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    3IL             26
HETSYN     3IL (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     3IL 3-(INDOL-3-YL) LACTATE
FORMUL      3IL    C11 H11 N1 O3

RESIDUE   3IM     40
CONECT      C12    4 C8   H1   H2   H3
CONECT      C6     3 C5   C1   O1
CONECT      C11    4 C8   H4   H5   H6
CONECT      C5     3 C6   C4   C9
CONECT      C2     3 C1   C3   H7
CONECT      C1     3 C6   C2   C8
CONECT      C4     3 C5   C3   H8
CONECT      C10    4 C8   H9   H10  H11
CONECT      C9     4 C5   C15  C14  C13
CONECT      C15    4 C9   H12  H13  H14
CONECT      C3     3 C2   C4   C7
CONECT      C8     4 C12  C11  C1   C10
CONECT      C14    4 C9   H15  H16  H17
CONECT      C7     4 C3   H18  H19  H20
CONECT      C13    4 C9   H21  H22  H23
CONECT      O1     2 C6   H24
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 O1
END   
HET    3IM             40
HETSYN     3IM 2,6-di-tert-butyl-p-cresol
HETNAM     3IM 2,6-ditert-butyl-4-methyl-phenol
FORMUL      3IM    C15 H24 O

RESIDUE   3IN    106
CONECT      C1     4 C2   N1  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O4     2 C23  HO4
CONECT      O5     1 C31
CONECT      N6     2 C32  C33
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      C22    4 C30  N4   C23  H22
CONECT      C24    4 C23  C25 H241 H242
CONECT      C27    4 C26  N8  H271 H272
CONECT      C30    4 C22  C25  C29  H30
CONECT      C31    3 O5   C32  N1
CONECT      C32    3 N6   C31  C36
CONECT      C33    3 N6   C34  CL1
CONECT      C34    3 C33  N7   N5
CONECT      C35    4 N8   C37 H351 H352
CONECT      N1     3 C1   C9   C31
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C7   N2   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      N3     3 C2   C8   C10
CONECT      O2     2 C11  HO2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C23    4 O4   C22  C24  H23
CONECT      C25    4 C24  C30 H251 H252
CONECT      C29    4 C30 H291 H292 H293
CONECT      N7     2 C34  C36
CONECT      C36    3 C32  N7   H36
CONECT      CL1    1 C33
CONECT      C26    4 C27  N5  H261 H262
CONECT      N8     3 C27  C35  C28
CONECT      C37    4 C35  N5  H371 H372
CONECT      N5     3 C34  C26  C37
CONECT      C28    4 N8  H281 H282 H283
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H36    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    3IN            106
HETNAM     3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-T
HETNAM   2 3IN ERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZ
HETNAM   3 3IN INYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-H
HETNAM   4 3IN YDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
FORMUL      3IN    C37 H55 Cl1 N8 O5

RESIDUE   3IO     24
CONECT      CAO    3 CAG  CAN  CAM
CONECT      CAG    3 CAO  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAN    3 CAO  CAF  NAJ
CONECT      NAJ    3 CAN  CAH HNAJ
CONECT      CAH    3 NAJ  CAM  HAH
CONECT      CAM    3 CAO  CAH  CAI
CONECT      CAI    4 CAM  CAL HAI1 HAI2
CONECT      CAL    3 CAI  OAB  CAK
CONECT      OAB    1 CAL
CONECT      CAK    3 CAL  OAC  OAA
CONECT      OAC    2 CAK HOAC
CONECT      OAA    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HNAJ    1 NAJ
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HOAC    1 OAC
END   
HET    3IO             24
HETNAM     3IO 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
FORMUL      3IO    C11 H9 N1 O3

RESIDUE   3IP     27
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    3IP             27
HETNAM     3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE
FORMUL      3IP    C12 H12 N2 O1

RESIDUE   3IQ     32
CONECT      C10    4 C9   N2   H1   H2
CONECT      N      2 C    C4
CONECT      C      3 N    C1   N1
CONECT      C1     3 C    C2   C5
CONECT      C11    4 C7   N2   H3   H4
CONECT      C12    4 C9   H5   H6   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 N    C3   H10
CONECT      C5     3 C1   C6   C7
CONECT      C6     3 C5   N1   H11
CONECT      C7     3 C11  C5   C8
CONECT      C8     3 C7   C9   H12
CONECT      C9     4 C10  C12  C8   H13
CONECT      N1     3 C    C6   H14
CONECT      N2     4 C10  C11  H15  H16
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 N1
CONECT      H15    1 N2
CONECT      H16    1 N2
END   
HET    3IQ             32
HETNAM     3IQ (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6
HETNAM   2 3IQ -tetrahydropyridin-1-ium
FORMUL      3IQ    C13 H16 N3

RESIDUE   3IR     29
CONECT      C1     3 C5   N1   O1
CONECT      C2     3 N1   N2   S1
CONECT      C3     3 C4   N2   H2
CONECT      C4     3 C3   S1   H3
CONECT      C5     4 C1   C6   C7   H4
CONECT      C10    3 C11  C9   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C8   H12
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C5   C6   C8   H7
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C10  C8   H8
CONECT      N1     3 C1   C2   H1
CONECT      N2     2 C2   C3
CONECT      O1     1 C1
CONECT      S1     2 C2   C4
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H1     1 N1
END   
HET    3IR             29
HETSYN     3IR ((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarb
HETSYN   2 3IR oxamide
HETNAM     3IR (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cycloprop
HETNAM   2 3IR ane-1-carboxamide
FORMUL      3IR    C13 H12 N2 O1 S1

RESIDUE   3IS     17
CONECT      O      1 C4
CONECT      C4     3 O    N    C5
CONECT      N      3 C4   C3   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     3 C5   C7   C3
CONECT      C7     3 C6   C    H4
CONECT      C      3 C7   CL   C1
CONECT      CL     1 C
CONECT      C3     3 N    C6   C2
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C    C2   H6
CONECT      H1     1 N
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C2
CONECT      H6     1 C1
END   
HET    3IS             17
HETNAM     3IS 5-chloranyl-1,3-dihydroindol-2-one
FORMUL      3IS    C8 H6 Cl1 N1 O1

RESIDUE   3IT     22
CONECT      CAB    3 CAI  H1   H2
CONECT      CAI    3 CAB  CAA  CAK
CONECT      CAA    4 CAI  H5   H6   H7
CONECT      CAK    3 CAI  CAG  CAJ
CONECT      CAG    3 CAK  CAE  H8
CONECT      CAE    3 CAG  CAF  H9
CONECT      CAF    3 CAE  CAH  H10
CONECT      CAH    3 CAF  CAL  H11
CONECT      CAL    3 CAH  OAC  CAJ
CONECT      OAC    1 CAL
CONECT      CAJ    3 CAK  CAL  OAD
CONECT      OAD    2 CAJ  H12
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAG
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 OAD
END   
HET    3IT             22
HETSYN     3IT 3-isopropenyl-tropolone
HETNAM     3IT 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-on
HETNAM   2 3IT e
FORMUL      3IT    C10 H10 O2

RESIDUE   3IU     63
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C1   O1
CONECT      C11    3 C12  N2   O3
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   C9   N2   H4
CONECT      C9     4 C8   O1   H5   H6
CONECT      C10    4 N1   H7   H8   H9
CONECT      C12    3 C11  N3   N5
CONECT      C13    3 C14  N4   N5
CONECT      N1     3 C5   C7   C10
CONECT      N2     3 C11  C8   H10
CONECT      C3     3 C4   C2   C21
CONECT      N3     2 C12  N4
CONECT      C1     3 C6   C2   H12
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C2     3 C3   C1   H17
CONECT      C20    3 C15  C19  H18
CONECT      C21    2 C3   C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  C24  C27  H19
CONECT      C24    4 C23  C25  H20  H21
CONECT      C25    4 C24  O4   H22  H23
CONECT      C26    4 C27  O4   H24  H25
CONECT      C27    4 C23  C26  H26  H27
CONECT      N4     2 C13  N3
CONECT      N5     3 C12  C13  H28
CONECT      O1     2 C6   C9
CONECT      O2     1 C7
CONECT      O3     1 C11
CONECT      O4     2 C25  C26
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N2
CONECT      H12    1 C1
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 N5
END   
HET    3IU             63
HETNAM     3IU N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylide
HETNAM   2 3IU ne-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-
HETNAM   3 3IU 4H-1,2,4-triazole-3-carboxamide
FORMUL      3IU    C27 H27 N5 O4

RESIDUE   3IX    135
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  C08  H14
CONECT      C08    4 C07  C09  H16  H17
CONECT      C09    3 C08  C10  H18
CONECT      C10    3 C09  C11  H20
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    3 C11  C13  H24
CONECT      C13    3 C12  C14  H26
CONECT      C14    4 C13  C15  H28  H29
CONECT      C15    3 C14  C16  H30
CONECT      C16    3 C15  C17  H32
CONECT      C17    4 C16  C18  H34  H35
CONECT      C18    4 C17  C19  H36  H37
CONECT      C19    4 C18  C20  H38  H39
CONECT      C20    3 C19  O21  S22
CONECT      C23    4 C24  S22  H40  H41
CONECT      C24    4 C23  N25  H42  H43
CONECT      C26    3 C28  N25  O27
CONECT      C28    4 C26  C29  H44  H45
CONECT      C29    4 C28  N30  H46  H47
CONECT      C31    3 C33  N30  O32
CONECT      C33    4 C31  C34  O69  H48
CONECT      C34    4 C33  C35  C36  C37
CONECT      C35    4 C34  H49  H50  H51
CONECT      C36    4 C34  H52  H53  H54
CONECT      C37    4 C34  O38  H55  H56
CONECT      C47    4 C48  O46  H57  H58
CONECT      C48    4 C47  C49  O52  H59
CONECT      C49    4 C48  C50  O64  H60
CONECT      C50    4 C49  C51  O63  H61
CONECT      C51    4 C50  N53  O52  H62
CONECT      C54    3 N53  N55  H63
CONECT      C56    3 C57  C61  N55
CONECT      C57    3 C56  N58  N62
CONECT      C59    3 N58  N60  H64
CONECT      C61    3 C56  N53  N60
CONECT      N25    3 C24  C26  H65
CONECT      N30    3 C29  C31  H66
CONECT      N53    3 C51  C54  C61
CONECT      N55    2 C54  C56
CONECT      N58    2 C57  C59
CONECT      N60    2 C59  C61
CONECT      N62    3 C57  H67  H68
CONECT      O21    1 C20
CONECT      O27    1 C26
CONECT      O32    1 C31
CONECT      O38    2 C37  P39
CONECT      O40    2 P39  H69
CONECT      O41    1 P39
CONECT      O42    2 P39  P43
CONECT      O44    1 P43
CONECT      O45    2 P43  H70
CONECT      O46    2 C47  P43
CONECT      O52    2 C48  C51
CONECT      O63    2 C50  H71
CONECT      O64    2 C49  P65
CONECT      O66    1 P65
CONECT      O67    2 P65  H72
CONECT      O68    2 P65  H73
CONECT      O69    2 C33  H74
CONECT      P39    4 O38  O40  O41  O42
CONECT      P43    4 O42  O44  O45  O46
CONECT      P65    4 O64  O66  O67  O68
CONECT      S22    2 C20  C23
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H14    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H20    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H26    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C15
CONECT      H32    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C28
CONECT      H45    1 C28
CONECT      H46    1 C29
CONECT      H47    1 C29
CONECT      H48    1 C33
CONECT      H49    1 C35
CONECT      H50    1 C35
CONECT      H51    1 C35
CONECT      H52    1 C36
CONECT      H53    1 C36
CONECT      H54    1 C36
CONECT      H55    1 C37
CONECT      H56    1 C37
CONECT      H57    1 C47
CONECT      H58    1 C47
CONECT      H59    1 C48
CONECT      H60    1 C49
CONECT      H61    1 C50
CONECT      H62    1 C51
CONECT      H63    1 C54
CONECT      H64    1 C59
CONECT      H65    1 N25
CONECT      H66    1 N30
CONECT      H67    1 N62
CONECT      H68    1 N62
xxCONECT      H69    1 O40
xxCONECT      H70    1 O45
CONECT      H71    1 O63
xxCONECT      H72    1 O67
xxCONECT      H73    1 O68
CONECT      H74    1 O69
END   
HET    3IX            135
HETSYN     3IX Arachidonyl-CoA
HETNAM     3IX S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)
HETNAM   2 3IX -4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl
HETNAM   3 3IX -phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-
HETNAM   4 3IX oxidanyl-butanoyl]amino]propanoylamino]ethyl] (5Z,8Z,11
HETNAM   5 3IX Z,14Z)-icosa-5,8,11,14-tetraenethioate
FORMUL      3IX    C41 H66 N7 O17 P3 S1

RESIDUE   3IZ     44
CONECT      C10    4 C09  H1   H2   H3
CONECT      C13    4 C14  O12  H4   H5
CONECT      C11    4 C09  O12  H6   H7
CONECT      C14    4 C13  O15  H8   H9
CONECT      C16    4 O15  H10  H11  H12
CONECT      C01    4 C02  H13  H14  H15
CONECT      C02    4 C01  C03  N17  H16
CONECT      C03    4 C02  O04  H17  H18
CONECT      C05    4 C06  C07  O04  H19
CONECT      C06    4 C05  H20  H21  H22
CONECT      C07    4 C05  O08  H23  H24
CONECT      C09    4 C10  C11  O08  H25
CONECT      N17    3 C02  H26  H27
CONECT      O04    2 C03  C05
CONECT      O08    2 C07  C09
CONECT      O12    2 C13  C11
CONECT      O15    2 C14  C16
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C05
CONECT      H20    1 C06
CONECT      H21    1 C06
CONECT      H22    1 C06
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C09
CONECT      H26    1 N17
CONECT      H27    1 N17
END   
HET    3IZ             44
HETNAM     3IZ (2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan
HETNAM   2 3IZ -2-yl]oxypropan-2-yl]oxypropan-2-amine
FORMUL      3IZ    C12 H27 N1 O4

RESIDUE   3J0     59
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C12  N16  S17
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  C25
CONECT      C24    3 C19  C23  H5
CONECT      C26    3 C25  C27  H6
CONECT      O01    2 C02  H7
CONECT      C02    3 O01  C03  O04
CONECT      C03    3 C02  C05  O08
CONECT      O04    1 C02
CONECT      C05    3 C03  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C03  C07
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C09  H11
CONECT      N16    3 C15  C18  H12
CONECT      S17    1 C15
CONECT      C18    4 N16  C19  H13  H14
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H15
CONECT      C25    3 C22  C26  N29
CONECT      C27    3 C26  N28  C38
CONECT      N28    2 C27  N29
CONECT      N29    3 C25  N28  C30
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  CL7
CONECT      C33    3 C32  C34  CL6
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C30  C34  H18
CONECT      CL6    1 C33
CONECT      CL7    1 C32
CONECT      C38    3 C27  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 O01
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 N16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C31
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 O40
END   
HET    3J0             59
HETNAM     3J0 5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}am
HETNAM   2 3J0 ino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3
HETNAM   3 3J0 -carboxylic acid
FORMUL      3J0    C29 H19 Cl2 N3 O5 S1

RESIDUE   3J1     41
CONECT      C1     3 C2   N    H1
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   H2
CONECT      C7     3 C8   C10  C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C4   H4
CONECT      C10    3 C7   N2   N3
CONECT      C11    3 C12  O    N2
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  C18
CONECT      O      1 C11
CONECT      N2     3 C10  C11  H8
CONECT      C17    3 C12  C16  N3
CONECT      C18    4 C16  O1   H9   H10
CONECT      O1     2 C18  H11
CONECT      N3     2 C10  C17
CONECT      C6     3 C7   C5   H12
CONECT      C5     3 C6   C4   H13
CONECT      C4     3 C2   C9   C5
CONECT      N1     2 C3   N
CONECT      N      3 C1   N1   C
CONECT      C      4 N    H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 N2
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 O1
CONECT      H12    1 C6
CONECT      H13    1 C5
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    3J1             41
HETNAM     3J1 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl
HETNAM   2 3J1 ]quinazolin-4(3H)-one
FORMUL      3J1    C19 H16 N4 O2

RESIDUE   3J2     48
CONECT      C1     4 C2   C3   C    H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     3 C1   C4   O1
CONECT      C4     3 C3   C5   C13
CONECT      C5     4 C4   C6   O6   H5
CONECT      C6     4 C5   C7   O5   H6
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C17  C18  C9
CONECT      O1     2 C3   C15
CONECT      O3     2 C9   H8
CONECT      O4     1 C17
CONECT      O5     2 C6   C17
CONECT      O6     2 C5   H9
CONECT      C17    3 C8   O4   O5
CONECT      C18    4 C8   H10  H11  H12
CONECT      C9     4 C8   O3   C10  H13
CONECT      C10    4 C9   O2   C11  H14
CONECT      O2     2 C10  C11
CONECT      C11    4 C10  O2   C12  H15
CONECT      C12    4 C7   C11  C16  C13
CONECT      C16    4 C12  H16  H17  H18
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 O1   C14  O
CONECT      O      1 C15
CONECT      C      4 C1   H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O3
CONECT      H9     1 O6
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    3J2             48
HETNAM     3J2 Nagilactone C
FORMUL      3J2    C19 H22 O7

RESIDUE   3J3     47
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SAY  H1
CONECT      SAY    4 C1   OAD  OAE  NAW
CONECT      OAD    1 SAY
CONECT      OAE    1 SAY
CONECT      NAW    3 SAY  CAN  CAM
CONECT      CAN    4 NAW  CAL  H12  H13
CONECT      CAL    4 CAN  CAQ  H14  H15
CONECT      CAM    4 NAW  CAK  H16  H21
CONECT      CAK    4 CAM  CAQ  H17  H22
CONECT      CAQ    4 CAL  CAK  OAP  H18
CONECT      OAP    2 CAQ  SAX
CONECT      SAX    4 OAP  OAB  OAC  NAA
CONECT      OAB    1 SAX
CONECT      OAC    1 SAX
CONECT      NAA    3 SAX  H19  H20
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAK
CONECT      H18    1 CAQ
CONECT      H19    1 NAA
CONECT      H20    1 NAA
CONECT      H21    1 CAM
CONECT      H22    1 CAK
END   
HET    3J3             47
HETNAM     3J3 (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sul
HETNAM   2 3J3 fonyl}-D-galactitol
FORMUL      3J3    C11 H22 N2 O10 S2

RESIDUE   3J4     44
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      OAO    2 SAW  CAP
CONECT      SAW    4 OAO  OAB  OAC  NAA
CONECT      OAB    1 SAW
CONECT      OAC    1 SAW
CONECT      NAA    3 SAW  H3A  H4A
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SAX  H1
CONECT      SAX    4 C1   OAD  OAE  NAV
CONECT      OAD    1 SAX
CONECT      OAE    1 SAX
CONECT      NAV    3 SAX  CAM  CAL
CONECT      CAM    4 NAV  CAP  H12  H13
CONECT      CAL    4 NAV  CAK  H14  H15
CONECT      CAK    4 CAL  CAP  H16  H17
CONECT      CAP    4 OAO  CAM  CAK  H18
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H3A    1 NAA
CONECT      H4A    1 NAA
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAP
CONECT      H5     1 C5
CONECT      H62    1 C6
END   
HET    3J4             44
HETNAM     3J4 (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-
HETNAM   2 3J4 yl]sulfonyl}-D-glucitol
FORMUL      3J4    C10 H20 N2 O10 S2

RESIDUE   3J5     63
CONECT      C1     3 C2   C5   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N    N3
CONECT      C7     3 C8   C6   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C12    3 C9   N1   N2
CONECT      C13    3 C14  O    N1
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C14  C18  N2
CONECT      C20    4 C18  O1   H8   H9
CONECT      C21    4 C22  N3   H10  H11
CONECT      C22    4 C21  N4   H12  H13
CONECT      C24    4 N3   C23  H14  H15
CONECT      O      1 C13
CONECT      N1     3 C12  C13  H16
CONECT      C18    3 C19  C20  C17
CONECT      O1     2 C20  H17
CONECT      C17    3 C16  C18  H18
CONECT      N2     2 C12  C19
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C1   C6   C4
CONECT      C      4 C1   H19  H20  H21
CONECT      C4     3 C5   N    H22
CONECT      N      2 C3   C4
CONECT      N3     3 C3   C21  C24
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C23  H24  H25  H26
CONECT      N4     3 C22  C23  C26
CONECT      C26    4 N4   H28  H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 N1
CONECT      H17    1 O1
CONECT      H18    1 C17
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C4
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
END   
HET    3J5             63
HETNAM     3J5 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyrid
HETNAM   2 3J5 in-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
FORMUL      3J5    C27 H29 N5 O2

RESIDUE   3J6     41
CONECT      O      1 C6
CONECT      C      4 C1   H1   H2   H3
CONECT      C6     3 O    C1   C5
CONECT      C1     3 C    C6   C2
CONECT      C5     4 C6   O1   C4   H4
CONECT      O1     2 C5   H5
CONECT      C4     4 C5   C14  C7   C3
CONECT      C14    4 C4   O5   H6   H7
CONECT      O5     2 C14  H8
CONECT      C7     4 C4   C13  C11  C8
CONECT      C13    4 C7   H9   H10  H11
CONECT      C11    4 C7   O2   C12  C10
CONECT      O2     2 C11  C12
CONECT      C12    4 C11  O2   H12  H13
CONECT      C10    4 C11  C9   O3   H14
CONECT      C9     4 C10  O4   C8   H15
CONECT      O4     2 C9   H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      O3     2 C10  C3
CONECT      C3     4 C4   O3   C2   H19
CONECT      C2     3 C1   C3   H20
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C5
CONECT      H5     1 O1
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 O5
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 O4
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C3
CONECT      H20    1 C2
END   
HET    3J6             41
HETNAM     3J6 (3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-
HETNAM   2 3J6 9-en-8-one
FORMUL      3J6    C15 H20 O6

RESIDUE   3J7     44
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 N1   C4   H3
CONECT      C11    3 C8   C10  H4
CONECT      C12    3 C13  C10  N5
CONECT      C13    3 C12  C14  C9
CONECT      C14    3 C13  N4   H5
CONECT      C15    4 C16  N6   H6   H7
CONECT      C16    4 C15  C17  C18  N7
CONECT      C17    4 C16  H8   H9   H10
CONECT      C18    4 C16  H11  H12  H13
CONECT      N1     2 C1   C3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   N2   N6
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   N3   C8
CONECT      N3     2 C4   C7
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C13  C8   H14
CONECT      C10    3 C11  C12  H15
CONECT      N4     2 C14  N5
CONECT      N5     3 C12  N4  H191
CONECT      N6     3 C15  C6   H17
CONECT      N7     3 C16  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H17    1 N6
CONECT      H18    1 N7
CONECT      H19    1 N7
CONECT     H191    1 N5
END   
HET    3J7             44
HETNAM     3J7 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2
HETNAM   2 3J7 -methylpropane-1,2-diamine
FORMUL      3J7    C18 H19 N7

RESIDUE   3J8     26
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 N7   C9   C11
CONECT      C13    3 C11  C14  H13
CONECT      C15    3 C9   C14  H15
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     3 C10  C3   C16
CONECT      N8     2 C4   C9
CONECT      C9     3 C10  C15  N8
CONECT      C11    3 C10  C13  H11
CONECT      C14    3 C13  C15  H14
CONECT      C16    4 N7   H16 H16A H16B
CONECT      O19    1 C5
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H15    1 C15
END   
HET    3J8             26
HETSYN     3J8 Pyocyanin; Pyrocyanine; Sanasin; Sanazin
HETNAM     3J8 5-methylphenazin-1(5H)-one
FORMUL      3J8    C13 H10 N2 O1

RESIDUE   3J9     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C2   C22  C26
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   C10  C20  C21
CONECT      C10    4 C9   C11  O17  H4
CONECT      C11    4 C4   C10  C12  N15
CONECT      C12    4 C11  O13  H5   H6
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15  N16
CONECT      N15    2 C11  C14
CONECT      N16    3 C14  H7   H8
CONECT      O17    2 C10  C18
CONECT      C18    4 O17  C19  H9   H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C9   C19  H13  H14
CONECT      C21    4 C9   H15  H16  H17
CONECT      C22    3 C7   N23  F27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C7   C25  H20
CONECT      F27    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 N16
CONECT      H8     1 N16
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
END   
HET    3J9             47
HETNAM     3J9 (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3'
HETNAM   2 3J9 ,4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyr
HETNAM   3 3J9 ano[3,2-b]chromen]-2-amine
FORMUL      3J9    C20 H20 F1 N3 O3

RESIDUE   3JA     37
CONECT      N3     3 C7   C6   H1
CONECT      C4     3 N2   C3   H2
CONECT      N2     2 C4   N1
CONECT      C7     3 N3   C8   N5
CONECT      C6     3 N3   C5   H3
CONECT      C9     3 C8   N4   N6
CONECT      C13    4 O1   C14  H4   H5
CONECT      C8     3 C7   C9   C5
CONECT      N5     2 C7   C10
CONECT      C1     4 N1   H6   H7   H8
CONECT      N1     3 N2   C1   C2
CONECT      C2     3 N1   C3   H9
CONECT      C3     3 C4   C2   C5
CONECT      C5     3 C6   C8   C3
CONECT      N4     2 C9   C10
CONECT      C10    3 N5   N4   H10
CONECT      N6     3 C9   C11  C14
CONECT      C11    4 N6   C12  H11  H12
CONECT      C12    4 C11  O1   H13  H14
CONECT      O1     2 C13  C12
CONECT      C14    4 C13  N6   H15  H16
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
END   
HET    3JA             37
HETNAM     3JA 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrr
HETNAM   2 3JA olo[2,3-d]pyrimidine
FORMUL      3JA    C14 H16 N6 O1

RESIDUE   3JB     46
CONECT      N3     3 C6   C1   H1
CONECT      C4     4 N2   C05  H2   H3
CONECT      N2     3 C4   C02  C2
CONECT      C7     3 C8   C01  H4
CONECT      C6     3 N3   C5   H5
CONECT      C9     3 C8   C10  H6
CONECT      C8     3 C7   C9   H7
CONECT      N5     2 C16  C14
CONECT      C16    3 N5   C03  N4
CONECT      C02    3 N2   N    C3
CONECT      N      2 C02  C04
CONECT      C04    3 N    N1   H8
CONECT      N1     2 C04  C1
CONECT      C2     4 N2   C03  H9   H10
CONECT      C03    4 C16  C2   O    H11
CONECT      O      2 C03  C05
CONECT      C05    4 C4   O    H12  H13
CONECT      C1     3 N3   N1   C3
CONECT      C3     3 C02  C1   C5
CONECT      C5     3 C6   C3   C01
CONECT      C01    3 C7   C5   C06
CONECT      C10    3 C9   C06  C11
CONECT      C06    3 C01  C10  H14
CONECT      C11    2 C10  N02
CONECT      N02    1 C11
CONECT      N4     2 C16  O1
CONECT      O1     2 N4   C14
CONECT      C14    3 N5   O1   C
CONECT      C      4 C14  H15  H16  H17
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C04
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C03
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    3JB             46
HETNAM     3JB 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4
HETNAM   2 3JB -yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
FORMUL      3JB    C20 H17 N7 O2

RESIDUE   3JC     34
CONECT      C1     3 C2   C15  N1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   C9
CONECT      O1     1 C5
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C8   H4
CONECT      C15    4 C1   H5   H6   H7
CONECT      N1     2 C1   C4
CONECT      N2     2 C3   C4
CONECT      N3     3 C4   H8   H9
CONECT      C4     3 N1   N2   N3
CONECT      C5     3 C2   O1   C6
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   C9   H12
CONECT      C8     3 C14  C7   C10
CONECT      C9     4 C3   C7   H13  H14
CONECT      C10    3 C11  C8   H15
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
END   
HET    3JC             34
HETNAM     3JC (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(
HETNAM   2 3JC 6H)-one
FORMUL      3JC    C15 H15 N3 O1

RESIDUE   3JD     44
CONECT      CAM    4 CAK  CAW  H1   H2
CONECT      CAK    4 CAM  CAL  H3   H4
CONECT      CAL    4 CAK  NAP  H5   H6
CONECT      NAP    3 CAL  CAN  H7
CONECT      CAN    4 NAP  CAW  H9   H10
CONECT      CAW    4 CAM  CAN  CAR  H11
CONECT      CAR    3 CAW  CAF  CAE
CONECT      CAF    3 CAR  CAH  H12
CONECT      CAH    3 CAF  CAS  H13
CONECT      CAE    3 CAR  CAG  H14
CONECT      CAG    3 CAE  CAS  H15
CONECT      CAS    3 CAH  CAG  NAX
CONECT      NAX    3 CAS  CAJ  NAO
CONECT      CAJ    3 NAX  CAU  H16
CONECT      NAO    2 NAX  CAV
CONECT      CAV    3 NAO  CAU  CAT
CONECT      CAU    3 CAJ  CAV  CAI
CONECT      CAI    3 CAU  CAC  H17
CONECT      CAC    3 CAI  CAD  H18
CONECT      CAD    3 CAC  CAT  H19
CONECT      CAT    3 CAV  CAD  CAQ
CONECT      CAQ    3 CAT  OAB  NAA
CONECT      OAB    1 CAQ
CONECT      NAA    3 CAQ  H20  H21
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 NAP
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAW
CONECT      H12    1 CAF
CONECT      H13    1 CAH
CONECT      H14    1 CAE
CONECT      H15    1 CAG
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 CAC
CONECT      H19    1 CAD
CONECT      H20    1 NAA
CONECT      H21    1 NAA
END   
HET    3JD             44
HETSYN     3JD Niraparib
HETNAM     3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxa
HETNAM   2 3JD mide
FORMUL      3JD    C19 H20 N4 O1

RESIDUE   3JE     47
CONECT      C27    3 C26  C22  H1
CONECT      C26    3 C27  C25  H2
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C25  C23  H4
CONECT      C23    3 C24  C22  H5
CONECT      C22    3 C27  C23  C21
CONECT      C21    2 C22  C20
CONECT      C20    2 C21  P7
CONECT      P7     4 C20  C6   C14  C8
CONECT      C6     3 P7   C5   C1
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C6   C2   H10
CONECT      C14    3 P7   C19  C15
CONECT      C19    3 C14  C18  H11
CONECT      C18    3 C19  C17  H12
CONECT      C17    3 C18  C16  H13
CONECT      C16    3 C17  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C8     3 P7   C13  C9
CONECT      C13    3 C8   C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C11    3 C12  C10  H18
CONECT      C10    3 C11  C9   H19
CONECT      C9     3 C8   C10  H20
CONECT      H1     1 C27
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C9
END   
HET    3JE             47
HETNAM     3JE triphenyl(phenylethynyl)phosphonium
FORMUL      3JE    C26 H20 P1 1+

RESIDUE   3JF     65
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    3 CAA  OAF  NAT
CONECT      OAF    1 CAV
CONECT      NAT    3 CAV  CBE  H4
CONECT      CBE    4 NAT  CBG  CAX  H5
CONECT      CBG    4 CBE  CAD  CAE  CAC
CONECT      CAD    4 CBG  H6   H7   H8
CONECT      CAE    4 CBG  H9   H10  H11
CONECT      CAC    4 CBG  H12  H13  H14
CONECT      CAX    3 CBE  OAH  N
CONECT      OAH    1 CAX
CONECT      N      3 CAX  CD2  CA
CONECT      CD2    4 N    CG   H15  H16
CONECT      CG     4 CD2  OD1  CB   H17
CONECT      OD1    2 CG   H18
CONECT      CB     4 CG   CA   H19  H20
CONECT      CA     4 N    CB   C    H21
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    CAO  H22
CONECT      CAO    4 NAS  CAY  H23  H24
CONECT      CAY    3 CAO  CAK  CAJ
CONECT      CAK    3 CAY  CAM  H25
CONECT      CAM    3 CAK  CBA  H26
CONECT      CAJ    3 CAY  CAL  H27
CONECT      CAL    3 CAJ  CBA  H28
CONECT      CBA    3 CAM  CAL  CBB
CONECT      CBB    3 CBA  SAU  CAZ
CONECT      SAU    2 CBB  CAN
CONECT      CAN    3 SAU  NAR  H29
CONECT      NAR    2 CAN  CAZ
CONECT      CAZ    3 CBB  NAR  CAB
CONECT      CAB    4 CAZ  H30  H31  H32
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAT
CONECT      H5     1 CBE
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CD2
CONECT      H16    1 CD2
CONECT      H17    1 CG
CONECT      H18    1 OD1
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 CA
CONECT      H22    1 NAS
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAK
CONECT      H26    1 CAM
CONECT      H27    1 CAJ
CONECT      H28    1 CAL
CONECT      H29    1 CAN
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAB
END   
HET    3JF             65
HETNAM     3JF N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl
HETNAM   2 3JF -1,3-thiazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JF    C24 H32 N4 O4 S1

RESIDUE   3JG     55
CONECT      CAA    4 CBB  H1   H2   H3
CONECT      CBB    4 CAA  CAB  CAC  CAN
CONECT      CAB    4 CBB  H4   H5   H6
CONECT      CAC    4 CBB  H7   H8   H9
CONECT      CAN    4 CBB  CAT  H10  H11
CONECT      CAT    3 CAN  OAD  N
CONECT      OAD    1 CAT
CONECT      N      3 CAT  CD2  CA
CONECT      CD2    4 N    CG   H12  H13
CONECT      CG     4 CD2  OD1  CB   H14
CONECT      OD1    2 CG   H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 N    CB   C    H18
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAM  H19
CONECT      CAM    4 NAR  CAV  H20  H21
CONECT      CAV    3 CAM  CAH  CAG
CONECT      CAH    3 CAV  CAJ  H22
CONECT      CAJ    3 CAH  CAW  H23
CONECT      CAG    3 CAV  CAI  H24
CONECT      CAI    3 CAG  CAW  H25
CONECT      CAW    3 CAJ  CAI  CAX
CONECT      CAX    3 CAW  OAS  CAL
CONECT      OAS    2 CAX  CAK
CONECT      CAK    3 OAS  NAQ  H26
CONECT      NAQ    2 CAK  CAL
CONECT      CAL    3 CAX  NAQ  H27
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CG
CONECT      H15    1 OD1
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 NAR
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAH
CONECT      H23    1 CAJ
CONECT      H24    1 CAG
CONECT      H25    1 CAI
CONECT      H26    1 CAK
CONECT      H27    1 CAL
END   
HET    3JG             55
HETNAM     3JG (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazo
HETNAM   2 3JG l-5-yl)benzyl]-L-prolinamide
FORMUL      3JG    C21 H27 N3 O4

RESIDUE   3JH     84
CONECT      CD1    4 CG   H1   H2   H3
CONECT      CG     4 CD1  CD2  CB   H4
CONECT      CD2    4 CG   H5   H6   H7
CONECT      CB     4 CG   CA   H8   H9
CONECT      CA     4 CB   N    C    H10
CONECT      N      3 CA   CAA  H11
CONECT      CAA    3 N    OAC  CAD
CONECT      OAC    1 CAA
CONECT      CAD    4 CAA  H12  H13  H14
CONECT      C      3 CA   O    NAH
CONECT      O      1 C
CONECT      NAH    3 C    CAI  H15
CONECT      CAI    4 NAH  CAJ  CAQ  H16
CONECT      CAJ    4 CAI  CAL  CAM  CAK
CONECT      CAL    4 CAJ  H17  H18  H19
CONECT      CAM    4 CAJ  H20  H21  H22
CONECT      CAK    4 CAJ  H23  H24  H25
CONECT      CAQ    3 CAI  OAR  NAS
CONECT      OAR    1 CAQ
CONECT      NAS    3 CAQ  CAW  CAT
CONECT      CAW    4 NAS  CAV  H26  H27
CONECT      CAV    4 CAW  OAZ  CAU  H28
CONECT      OAZ    2 CAV  H29
CONECT      CAU    4 CAV  CAT  H30  H31
CONECT      CAT    4 NAS  CAU  CAX  H32
CONECT      CAX    3 CAT  OAY  NBA
CONECT      OAY    1 CAX
CONECT      NBA    3 CAX  CBB  H33
CONECT      CBB    4 NBA  CBC  H34  H35
CONECT      CBC    3 CBB  CBH  CBD
CONECT      CBH    3 CBC  CBG  H36
CONECT      CBG    3 CBH  CBF  H37
CONECT      CBD    3 CBC  CBE  H38
CONECT      CBE    3 CBD  CBF  H39
CONECT      CBF    3 CBG  CBE  CBI
CONECT      CBI    3 CBF  SBM  CBJ
CONECT      SBM    2 CBI  CBL
CONECT      CBL    3 SBM  NBK  H40
CONECT      NBK    2 CBL  CBJ
CONECT      CBJ    3 CBI  NBK  CBN
CONECT      CBN    4 CBJ  H41  H42  H43
CONECT      H1     1 CD1
CONECT      H2     1 CD1
CONECT      H3     1 CD1
CONECT      H4     1 CG
CONECT      H5     1 CD2
CONECT      H6     1 CD2
CONECT      H7     1 CD2
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CA
CONECT      H11    1 N
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 NAH
CONECT      H16    1 CAI
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAK
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAW
CONECT      H27    1 CAW
CONECT      H28    1 CAV
CONECT      H29    1 OAZ
CONECT      H30    1 CAU
CONECT      H31    1 CAU
CONECT      H32    1 CAT
CONECT      H33    1 NBA
CONECT      H34    1 CBB
CONECT      H35    1 CBB
CONECT      H36    1 CBH
CONECT      H37    1 CBG
CONECT      H38    1 CBD
CONECT      H39    1 CBE
CONECT      H40    1 CBL
CONECT      H41    1 CBN
CONECT      H42    1 CBN
CONECT      H43    1 CBN
END   
HET    3JH             84
HETNAM     3JH N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-
HETNAM   2 3JH (4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JH    C30 H43 N5 O5 S1

RESIDUE   3JI     39
CONECT      O3     1 C7
CONECT      C7     3 O3   N2   C8
CONECT      N2     3 C7   C6   H2
CONECT      C6     3 N2   C5   C2
CONECT      C5     3 C6   N1   H5
CONECT      N1     3 C5   C4   O1L
CONECT      C4     3 N1   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C6   C3   C1
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H1
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O1L    2 N1   H1L
CONECT      H2     1 N2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 O1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H1L    1 O1L
END   
HET    3JI             39
HETNAM     3JI 3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
FORMUL      3JI    C16 H17 N2 O4

RESIDUE   3JJ     84
CONECT      CAD    4 CAA  H1   H2   H3
CONECT      CAA    3 CAD  OAC  N
CONECT      OAC    1 CAA
CONECT      N      3 CAA  CA   H4
CONECT      CA     4 N    CB   C    H5
CONECT      CB     4 CA   CG1  CBO  CG2
CONECT      CG1    4 CB   H6   H7   H8
CONECT      CBO    4 CB   H9   H10  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      C      3 CA   O    NAH
CONECT      O      1 C
CONECT      NAH    3 C    CAI  H15
CONECT      CAI    4 NAH  CAJ  CAO  H16
CONECT      CAJ    4 CAI  CAL  CAM  CAK
CONECT      CAL    4 CAJ  H17  H18  H19
CONECT      CAM    4 CAJ  H20  H21  H22
CONECT      CAK    4 CAJ  H23  H24  H25
CONECT      CAO    3 CAI  OAP  NAQ
CONECT      OAP    1 CAO
CONECT      NAQ    3 CAO  CAU  CAR
CONECT      CAU    4 NAQ  CAT  H26  H27
CONECT      CAT    4 CAU  OAX  CAS  H28
CONECT      OAX    2 CAT  H29
CONECT      CAS    4 CAT  CAR  H30  H31
CONECT      CAR    4 NAQ  CAS  CAV  H32
CONECT      CAV    3 CAR  OAW  NAY
CONECT      OAW    1 CAV
CONECT      NAY    3 CAV  CAZ  H33
CONECT      CAZ    4 NAY  CBA  H34  H35
CONECT      CBA    3 CAZ  CBF  CBB
CONECT      CBF    3 CBA  CBE  H36
CONECT      CBE    3 CBF  CBD  H37
CONECT      CBB    3 CBA  CBC  H38
CONECT      CBC    3 CBB  CBD  H39
CONECT      CBD    3 CBE  CBC  CBG
CONECT      CBG    3 CBD  SBK  CBH
CONECT      SBK    2 CBG  CBJ
CONECT      CBJ    3 SBK  NBI  H40
CONECT      NBI    2 CBJ  CBH
CONECT      CBH    3 CBG  NBI  CBL
CONECT      CBL    4 CBH  H41  H42  H43
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 N
CONECT      H5     1 CA
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 CBO
CONECT      H10    1 CBO
CONECT      H11    1 CBO
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 NAH
CONECT      H16    1 CAI
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAK
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAT
CONECT      H29    1 OAX
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAR
CONECT      H33    1 NAY
CONECT      H34    1 CAZ
CONECT      H35    1 CAZ
CONECT      H36    1 CBF
CONECT      H37    1 CBE
CONECT      H38    1 CBB
CONECT      H39    1 CBC
CONECT      H40    1 CBJ
CONECT      H41    1 CBL
CONECT      H42    1 CBL
CONECT      H43    1 CBL
END   
HET    3JJ             84
HETNAM     3JJ N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydro
HETNAM   2 3JJ xy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamid
HETNAM   3 3JJ e
FORMUL      3JJ    C30 H43 N5 O5 S1

RESIDUE   3JK     58
CONECT      CAB    4 CBC  H1   H2   H3
CONECT      CBC    4 CAB  CAC  CAD  CAN
CONECT      CAC    4 CBC  H4   H5   H6
CONECT      CAD    4 CBC  H7   H8   H9
CONECT      CAN    4 CBC  CAT  H10  H11
CONECT      CAT    3 CAN  OAE  N
CONECT      OAE    1 CAT
CONECT      N      3 CAT  CD2  CA
CONECT      CD2    4 N    CG   H12  H13
CONECT      CG     4 CD2  OD1  CB   H14
CONECT      OD1    2 CG   H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 N    CB   C    H18
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAM  H19
CONECT      CAM    4 NAR  CAV  H20  H21
CONECT      CAV    3 CAM  CAI  CAH
CONECT      CAI    3 CAV  CAK  H22
CONECT      CAK    3 CAI  CAX  H23
CONECT      CAH    3 CAV  CAJ  H24
CONECT      CAJ    3 CAH  CAX  H25
CONECT      CAX    3 CAK  CAJ  CAY
CONECT      CAY    3 CAX  OAS  CAW
CONECT      OAS    2 CAY  CAL
CONECT      CAL    3 OAS  NAQ  H26
CONECT      NAQ    2 CAL  CAW
CONECT      CAW    3 CAY  NAQ  CAA
CONECT      CAA    4 CAW  H27  H28  H29
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CG
CONECT      H15    1 OD1
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 NAR
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAI
CONECT      H23    1 CAK
CONECT      H24    1 CAH
CONECT      H25    1 CAJ
CONECT      H26    1 CAL
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    3JK             58
HETNAM     3JK (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-
HETNAM   2 3JK 1,3-oxazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JK    C22 H29 N3 O4

RESIDUE   3JL     30
CONECT      C8     3 C5   O10  O9
CONECT      C4     3 C5   C1   C3
CONECT      C5     3 C8   C4   C6
CONECT      C2     3 C3   C7   H1
CONECT      C6     3 C5   C7   C12
CONECT      O12    1 C11
CONECT      O15    2 C11  H2
CONECT      C11    3 O12  O15  C10
CONECT      C10    4 C11  C9   H3   H4
CONECT      C9     4 C10  C1   H5   H6
CONECT      C1     4 C4   C9   H7   H8
CONECT      C3     3 C4   C2   H9
CONECT      C7     3 C2   C6   H10
CONECT      O10    2 C8   H11
CONECT      O9     1 C8
CONECT      C12    3 C6   O14  O13
CONECT      O14    1 C12
CONECT      O13    2 C12  H12
CONECT      H1     1 C2
CONECT      H2     1 O15
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C7
CONECT      H11    1 O10
CONECT      H12    1 O13
END   
HET    3JL             30
HETSYN     3JL 3-carboxypropyl-phthalic acid
HETNAM     3JL 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
FORMUL      3JL    C12 H12 O6

RESIDUE   3JM     27
CONECT      C7     3 C6   C2   H1
CONECT      O19    2 C15  H2
CONECT      C15    3 O19  O16  C14
CONECT      O16    1 C15
CONECT      C14    4 C15  C13  H3   H4
CONECT      C13    4 C14  C4   H5   H6
CONECT      C4     3 C13  C3   C5
CONECT      C3     3 C4   C10  C2
CONECT      C10    3 C3   O12  O11
CONECT      O12    2 C10  H7
CONECT      O11    1 C10
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C7   C5   H9
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O8   O9
CONECT      O8     2 C1   H10
CONECT      O9     1 C1
CONECT      H1     1 C7
CONECT      H2     1 O19
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 O12
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 O8
END   
HET    3JM             27
HETSYN     3JM 3-carboxy-ethyl-phthalic acid
HETNAM     3JM 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
FORMUL      3JM    C11 H10 O6

RESIDUE   3JN     28
CONECT      O15    1 C11
CONECT      C11    3 O15  O12  C10
CONECT      O12    2 C11  H1
CONECT      C10    4 C11  C9   H2   H3
CONECT      C9     3 C10  C1   H4
CONECT      C1     3 C9   C4   H5
CONECT      C4     3 C1   C3   C5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C3   C7   H7
CONECT      C7     3 C2   C6   H8
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   O10  O9
CONECT      O10    2 C8   H9
CONECT      O9     1 C8
CONECT      C6     3 C7   C5   C12
CONECT      C12    3 C6   O14  O13
CONECT      O14    1 C12
CONECT      O13    2 C12  H10
CONECT      H1     1 O12
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C7
CONECT      H9     1 O10
CONECT      H10    1 O13
END   
HET    3JN             28
HETSYN     3JN 3-carboxy-propenyl-phthalic acid
HETNAM     3JN 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxyli
HETNAM   2 3JN c acid
FORMUL      3JN    C12 H10 O6

RESIDUE   3JO     85
CONECT      CAB    4 CBJ  H1   H2   H3
CONECT      CBJ    3 CAB  NAY  CBL
CONECT      NAY    2 CBJ  CAT
CONECT      CAT    3 NAY  SBC  H4
CONECT      SBC    2 CAT  CBL
CONECT      CBL    3 CBJ  SBC  CBK
CONECT      CBK    3 CBL  CAS  CAR
CONECT      CAS    3 CBK  CAQ  H5
CONECT      CAQ    3 CAS  CBH  H6
CONECT      CAR    3 CBK  CAP  H7
CONECT      CAP    3 CAR  CBH  H8
CONECT      CBH    3 CAQ  CAP  CAU
CONECT      CAU    4 CBH  NAZ  H9   H10
CONECT      NAZ    3 CAU  CBE  H11
CONECT      CBE    3 NAZ  OAG  CBO
CONECT      OAG    1 CBE
CONECT      CBO    4 CBE  CAW  NBQ  H12
CONECT      CAW    4 CBO  CBM  H13  H14
CONECT      CBM    4 CAW  OAJ  CAX  H15
CONECT      OAJ    2 CBM  H16
CONECT      CAX    4 CBM  NBQ  H17  H18
CONECT      NBQ    3 CBO  CAX  CBG
CONECT      CBG    3 NBQ  OAI  CBP
CONECT      OAI    1 CBG
CONECT      CBP    4 CBG  CBR  NBB  H19
CONECT      CBR    4 CBP  CAD  CAE  CAC
CONECT      CAD    4 CBR  H20  H21  H22
CONECT      CAE    4 CBR  H23  H24  H25
CONECT      CAC    4 CBR  H26  H27  H28
CONECT      NBB    3 CBP  C    H29
CONECT      C      3 NBB  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H30
CONECT      N      3 CA   CBD  H31
CONECT      CBD    3 N    OAF  CAA
CONECT      OAF    1 CBD
CONECT      CAA    4 CBD  H32  H33  H34
CONECT      CB     4 CA   CG   H35  H36
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H37
CONECT      CE1    3 CD1  CZ   H38
CONECT      CZ     3 CE1  CE2  H39
CONECT      CE2    3 CZ   CD2  H40
CONECT      CD2    3 CG   CE2  H41
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAT
CONECT      H5     1 CAS
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAP
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 NAZ
CONECT      H12    1 CBO
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CBM
CONECT      H16    1 OAJ
CONECT      H17    1 CAX
CONECT      H18    1 CAX
CONECT      H19    1 CBP
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAD
CONECT      H23    1 CAE
CONECT      H24    1 CAE
CONECT      H25    1 CAE
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAC
CONECT      H29    1 NBB
CONECT      H30    1 CA
CONECT      H31    1 N
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H35    1 CB
CONECT      H36    1 CB
CONECT      H37    1 CD1
CONECT      H38    1 CE1
CONECT      H39    1 CZ
CONECT      H40    1 CE2
CONECT      H41    1 CD2
END   
HET    3JO             85
HETNAM     3JO N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy
HETNAM   2 3JO -N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JO    C33 H41 N5 O5 S1

RESIDUE   3JP     69
CONECT      CAC    4 OAW  H1   H2   H3
CONECT      OAW    2 CAC  CBE
CONECT      CBE    3 OAW  CAO  CBD
CONECT      CAO    3 CBE  CBB  H4
CONECT      CBD    3 CBE  OAV  CAK
CONECT      OAV    2 CBD  CAB
CONECT      CAB    4 OAV  H5   H6   H7
CONECT      CAK    3 CBD  CAJ  H8
CONECT      CAJ    3 CAK  CBB  H9
CONECT      CBB    3 CAO  CAJ  OAX
CONECT      OAX    2 CBB  CAQ
CONECT      CAQ    4 OAX  CAT  H10  H11
CONECT      CAT    4 CAQ  NBI  H12  H13
CONECT      NBI    3 CAT  C    CAU
CONECT      C      3 NBI  O    CA
CONECT      O      1 C
CONECT      CAU    4 NBI  CBF  H14  H15
CONECT      CBF    4 CAU  CAI  CBH  H16
CONECT      CAI    4 CBF  CAA  H17  H18
CONECT      CAA    4 CAI  H19  H20  H21
CONECT      CBH    4 CBF  CAS  N    H22
CONECT      CAS    4 CBH  CAP  H23  H24
CONECT      CAP    4 CAS  CB   H25  H26
CONECT      CB     4 CAP  CA   H27  H28
CONECT      CA     4 C    CB   N    H29
CONECT      N      3 CBH  CA   SBK
CONECT      SBK    4 N    OAE  OAF  CBC
CONECT      OAE    1 SBK
CONECT      OAF    1 SBK
CONECT      CBC    3 SBK  CAM  CAN
CONECT      CAM    3 CBC  CAZ  H30
CONECT      CAZ    3 CAM  CLA  CAL
CONECT      CLA    1 CAZ
CONECT      CAL    3 CAZ  CBA  H31
CONECT      CBA    3 CAL  CLB  CAN
CONECT      CLB    1 CBA
CONECT      CAN    3 CBC  CBA  H32
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAO
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CBF
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CBH
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H27    1 CB
CONECT      H28    1 CB
CONECT      H29    1 CA
CONECT      H30    1 CAM
CONECT      H31    1 CAL
CONECT      H32    1 CAN
END   
HET    3JP             69
HETNAM     3JP (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-
HETNAM   2 3JP dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1
HETNAM   3 3JP ]decan-2-one
FORMUL      3JP    C26 H32 Cl2 N2 O6 S1

RESIDUE   3JQ     71
CONECT      CAB    4 OAY  H1   H2   H3
CONECT      OAY    2 CAB  CBF
CONECT      CBF    3 OAY  CAM  CBE
CONECT      CAM    3 CBF  CBD  H4
CONECT      CBE    3 CBF  OAX  CAK
CONECT      OAX    2 CBE  CAA
CONECT      CAA    4 OAX  H5   H6   H7
CONECT      CAK    3 CBE  CAJ  H8
CONECT      CAJ    3 CAK  CBD  H9
CONECT      CBD    3 CAM  CAJ  OAZ
CONECT      OAZ    2 CBD  CAR
CONECT      CAR    4 OAZ  CAV  H10  H11
CONECT      CAV    4 CAR  NBL  H12  H13
CONECT      NBL    3 CAV  C    CAU
CONECT      C      3 NBL  O    CA
CONECT      O      1 C
CONECT      CAU    4 NBL  CBJ  H14  H15
CONECT      CBJ    4 CAU  CBH  CBK  H16
CONECT      CBH    4 CBJ  OAG  CAP  H17
CONECT      OAG    2 CBH  H18
CONECT      CAP    4 CBH  OAF  H19  H20
CONECT      OAF    2 CAP  H21
CONECT      CBK    4 CBJ  CAT  N    H22
CONECT      CAT    4 CBK  CAQ  H23  H24
CONECT      CAQ    4 CAT  CB   H25  H26
CONECT      CB     4 CAQ  CA   H27  H28
CONECT      CA     4 C    CB   N    H29
CONECT      N      3 CBK  CA   SBN
CONECT      SBN    4 N    OAD  OAE  CBG
CONECT      OAD    1 SBN
CONECT      OAE    1 SBN
CONECT      CBG    3 SBN  CAN  CAO
CONECT      CAN    3 CBG  CBB  H30
CONECT      CBB    3 CAN  CLB  CAL
CONECT      CLB    1 CBB
CONECT      CAL    3 CBB  CBC  H31
CONECT      CBC    3 CAL  CLA  CAO
CONECT      CLA    1 CBC
CONECT      CAO    3 CBG  CBC  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CBJ
CONECT      H17    1 CBH
CONECT      H18    1 OAG
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 OAF
CONECT      H22    1 CBK
CONECT      H23    1 CAT
CONECT      H24    1 CAT
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CB
CONECT      H28    1 CB
CONECT      H29    1 CA
CONECT      H30    1 CAN
CONECT      H31    1 CAL
CONECT      H32    1 CAO
END   
HET    3JQ             71
HETNAM     3JQ (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,
HETNAM   2 3JQ 2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,1
HETNAM   3 3JQ 0-diazabicyclo[4.3.1]decan-2-one
FORMUL      3JQ    C26 H32 Cl2 N2 O8 S1

RESIDUE   3JR     71
CONECT      CAB    4 OAY  H1   H2   H3
CONECT      OAY    2 CAB  CBF
CONECT      CBF    3 OAY  CAM  CBE
CONECT      CAM    3 CBF  CBD  H4
CONECT      CBE    3 CBF  OAX  CAK
CONECT      OAX    2 CBE  CAA
CONECT      CAA    4 OAX  H5   H6   H7
CONECT      CAK    3 CBE  CAJ  H8
CONECT      CAJ    3 CAK  CBD  H9
CONECT      CBD    3 CAM  CAJ  OAZ
CONECT      OAZ    2 CBD  CAR
CONECT      CAR    4 OAZ  CAV  H10  H11
CONECT      CAV    4 CAR  NBL  H12  H13
CONECT      NBL    3 CAV  C    CAU
CONECT      C      3 NBL  O    CA
CONECT      O      1 C
CONECT      CAU    4 NBL  CBJ  H14  H15
CONECT      CBJ    4 CAU  CBH  CBK  H16
CONECT      CBH    4 CBJ  OAG  CAP  H17
CONECT      OAG    2 CBH  H18
CONECT      CAP    4 CBH  OAF  H19  H20
CONECT      OAF    2 CAP  H21
CONECT      CBK    4 CBJ  CAT  N    H22
CONECT      CAT    4 CBK  CAQ  H23  H24
CONECT      CAQ    4 CAT  CB   H25  H26
CONECT      CB     4 CAQ  CA   H27  H28
CONECT      CA     4 C    CB   N    H29
CONECT      N      3 CBK  CA   SBN
CONECT      SBN    4 N    OAD  OAE  CBG
CONECT      OAD    1 SBN
CONECT      OAE    1 SBN
CONECT      CBG    3 SBN  CAN  CAO
CONECT      CAN    3 CBG  CBB  H30
CONECT      CBB    3 CAN  CLA  CAL
CONECT      CLA    1 CBB
CONECT      CAL    3 CBB  CBC  H31
CONECT      CBC    3 CAL  CLB  CAO
CONECT      CLB    1 CBC
CONECT      CAO    3 CBG  CBC  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CBJ
CONECT      H17    1 CBH
CONECT      H18    1 OAG
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 OAF
CONECT      H22    1 CBK
CONECT      H23    1 CAT
CONECT      H24    1 CAT
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CB
CONECT      H28    1 CB
CONECT      H29    1 CA
CONECT      H30    1 CAN
CONECT      H31    1 CAL
CONECT      H32    1 CAO
END   
HET    3JR             71
HETNAM     3JR (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,
HETNAM   2 3JR 2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,1
HETNAM   3 3JR 0-diazabicyclo[4.3.1]decan-2-one
FORMUL      3JR    C26 H32 Cl2 N2 O8 S1

RESIDUE   3JS     61
CONECT      CAA    4 CAU  H1   H2   H3
CONECT      CAU    3 CAA  OAC  NBF
CONECT      OAC    1 CAU
CONECT      NBF    3 CAU  CAP  CBE
CONECT      CAP    4 NBF  CBC  H4   H5
CONECT      CBC    4 CAP  OAG  CAO  H6
CONECT      OAG    2 CBC  H7
CONECT      CAO    4 CBC  CBE  H8   H9
CONECT      CBE    4 NBF  CAO  CAW  H10
CONECT      CAW    3 CBE  OAE  N
CONECT      OAE    1 CAW
CONECT      N      3 CAW  CD2  CA
CONECT      CD2    4 N    CG   H11  H12
CONECT      CG     4 CD2  OD1  CB   H13
CONECT      OD1    2 CG   H14
CONECT      CB     4 CG   CA   H15  H16
CONECT      CA     4 N    CB   C    H17
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    CAM  H18
CONECT      CAM    4 NAS  CAX  H19  H20
CONECT      CAX    3 CAM  CAI  CAH
CONECT      CAI    3 CAX  CAK  H21
CONECT      CAK    3 CAI  CAZ  H22
CONECT      CAH    3 CAX  CAJ  H23
CONECT      CAJ    3 CAH  CAZ  H24
CONECT      CAZ    3 CAK  CAJ  CBA
CONECT      CBA    3 CAZ  SAT  CAY
CONECT      SAT    2 CBA  CAL
CONECT      CAL    3 SAT  NAR  H25
CONECT      NAR    2 CAL  CAY
CONECT      CAY    3 CBA  NAR  CAB
CONECT      CAB    4 CAY  H26  H27  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CBC
CONECT      H7     1 OAG
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CBE
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CG
CONECT      H14    1 OD1
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CA
CONECT      H18    1 NAS
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAI
CONECT      H22    1 CAK
CONECT      H23    1 CAH
CONECT      H24    1 CAJ
CONECT      H25    1 CAL
CONECT      H26    1 CAB
CONECT      H27    1 CAB
CONECT      H28    1 CAB
END   
HET    3JS             61
HETNAM     3JS (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4
HETNAM   2 3JS -methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JS    C23 H28 N4 O5 S1

RESIDUE   3JT     55
CONECT      CAA    4 CBB  H1   H2   H3
CONECT      CBB    4 CAA  CAB  CAC  CAN
CONECT      CAB    4 CBB  H4   H5   H6
CONECT      CAC    4 CBB  H7   H8   H9
CONECT      CAN    4 CBB  CAT  H10  H11
CONECT      CAT    3 CAN  OAD  N
CONECT      OAD    1 CAT
CONECT      N      3 CAT  CD2  CA
CONECT      CD2    4 N    CG   H12  H13
CONECT      CG     4 CD2  OD1  CB   H14
CONECT      OD1    2 CG   H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 N    CB   C    H18
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAM  H19
CONECT      CAM    4 NAR  CAV  H20  H21
CONECT      CAV    3 CAM  CAH  CAG
CONECT      CAH    3 CAV  CAJ  H22
CONECT      CAJ    3 CAH  CAW  H23
CONECT      CAG    3 CAV  CAI  H24
CONECT      CAI    3 CAG  CAW  H25
CONECT      CAW    3 CAJ  CAI  CAX
CONECT      CAX    3 CAW  SAS  CAL
CONECT      SAS    2 CAX  CAK
CONECT      CAK    3 SAS  NAQ  H26
CONECT      NAQ    2 CAK  CAL
CONECT      CAL    3 CAX  NAQ  H27
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CG
CONECT      H15    1 OD1
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 NAR
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAH
CONECT      H23    1 CAJ
CONECT      H24    1 CAG
CONECT      H25    1 CAI
CONECT      H26    1 CAK
CONECT      H27    1 CAL
END   
HET    3JT             55
HETNAM     3JT (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiaz
HETNAM   2 3JT ol-5-yl)benzyl]-L-prolinamide
FORMUL      3JT    C21 H27 N3 O3 S1

RESIDUE   3JU     58
CONECT      CAB    4 CBC  H1   H2   H3
CONECT      CBC    4 CAB  CAC  CAD  CAN
CONECT      CAC    4 CBC  H4   H5   H6
CONECT      CAD    4 CBC  H7   H8   H9
CONECT      CAN    4 CBC  CAT  H10  H11
CONECT      CAT    3 CAN  OAE  N
CONECT      OAE    1 CAT
CONECT      N      3 CAT  CD2  CA
CONECT      CD2    4 N    CG   H12  H13
CONECT      CG     4 CD2  OD1  CB   H14
CONECT      OD1    2 CG   H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 N    CB   C    H18
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAM  H19
CONECT      CAM    4 NAR  CAV  H20  H21
CONECT      CAV    3 CAM  CAI  CAH
CONECT      CAI    3 CAV  CAK  H22
CONECT      CAK    3 CAI  CAX  H23
CONECT      CAH    3 CAV  CAJ  H24
CONECT      CAJ    3 CAH  CAX  H25
CONECT      CAX    3 CAK  CAJ  CAY
CONECT      CAY    3 CAX  SAS  CAW
CONECT      SAS    2 CAY  CAL
CONECT      CAL    3 SAS  NAQ  H26
CONECT      NAQ    2 CAL  CAW
CONECT      CAW    3 CAY  NAQ  CAA
CONECT      CAA    4 CAW  H27  H28  H29
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CG
CONECT      H15    1 OD1
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 NAR
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAI
CONECT      H23    1 CAK
CONECT      H24    1 CAH
CONECT      H25    1 CAJ
CONECT      H26    1 CAL
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    3JU             58
HETNAM     3JU (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-
HETNAM   2 3JU 1,3-thiazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JU    C22 H29 N3 O3 S1

RESIDUE   3JV     58
CONECT      CAB    4 CBC  H1   H2   H3
CONECT      CBC    4 CAB  CAC  CAD  CAN
CONECT      CAC    4 CBC  H4   H5   H6
CONECT      CAD    4 CBC  H7   H8   H9
CONECT      CAN    4 CBC  CAT  H10  H11
CONECT      CAT    3 CAN  OAE  N
CONECT      OAE    1 CAT
CONECT      N      3 CAT  CD2  CA
CONECT      CD2    4 N    CG   H12  H13
CONECT      CG     4 CD2  OD1  CB   H14
CONECT      OD1    2 CG   H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 N    CB   C    H18
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAM  H19
CONECT      CAM    4 NAR  CAW  H20  H21
CONECT      CAW    3 CAM  CAL  CAH
CONECT      CAL    3 CAW  CAV  H22
CONECT      CAV    3 CAL  CAA  CAY
CONECT      CAA    4 CAV  H23  H24  H25
CONECT      CAH    3 CAW  CAI  H26
CONECT      CAI    3 CAH  CAY  H27
CONECT      CAY    3 CAV  CAI  CAX
CONECT      CAX    3 CAY  SAS  CAK
CONECT      SAS    2 CAX  CAJ
CONECT      CAJ    3 SAS  NAQ  H28
CONECT      NAQ    2 CAJ  CAK
CONECT      CAK    3 CAX  NAQ  H29
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CG
CONECT      H15    1 OD1
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 NAR
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAL
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAH
CONECT      H27    1 CAI
CONECT      H28    1 CAJ
CONECT      H29    1 CAK
END   
HET    3JV             58
HETNAM     3JV (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(
HETNAM   2 3JV 1,3-thiazol-5-yl)benzyl]-L-prolinamide
FORMUL      3JV    C22 H29 N3 O3 S1

RESIDUE   3JW     43
CONECT      C4     3 C5   N3   CAM
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 C5   N1   NAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  SAC  H4   H5
CONECT      SAC    4 CAB  OAY  OAZ  NAD
CONECT      OAY    1 SAC
CONECT      OAZ    1 SAC
CONECT      NAD    3 SAC  CAJ  CAE
CONECT      CAJ    4 NAD  CAF  H6   H7
CONECT      CAE    4 NAD  CAF  H8   H9
CONECT      CAF    4 CAJ  CAE  CAG  NAK
CONECT      CAG    4 CAF  CAH  H10  H11
CONECT      CAH    2 CAG  NAI
CONECT      NAI    1 CAH
CONECT      NAK    3 CAF  CAL  NAO
CONECT      CAL    3 NAK  CAM  H12
CONECT      NAO    2 NAK  CAN
CONECT      CAN    3 NAO  CAM  H13
CONECT      CAM    3 C4   CAL  CAN
CONECT      C2     3 N1   N3   H14
CONECT      CAR    3 C5   CAS  H15
CONECT      CAS    3 CAR  NAT  H16
CONECT      NAT    3 C6   CAS  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 C2
CONECT      H15    1 CAR
CONECT      H16    1 CAS
CONECT      H17    1 NAT
END   
HET    3JW             43
HETNAM     3JW Baricitinib
FORMUL      3JW    C16 H17 N7 O2 S1

RESIDUE   3JX     70
CONECT      C01    3 C02  C06  C14
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H3
CONECT      N07    3 C04  C08  C12
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C05  C08  C10
CONECT      C10    4 C09  H4   H5   H6
CONECT      C11    4 C08  H7   H8   H9
CONECT      C12    4 N07  C13  H10  H11
CONECT      C13    3 C12  C20  C24
CONECT      C14    3 C01  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H12
CONECT      C17    4 N16  C18  C19  H13
CONECT      C18    3 C17  C31  C35
CONECT      C19    4 C17  H14  H15  H16
CONECT      C20    3 C13  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C13  C23  H20
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C25  C29  C39
CONECT      C31    3 C18  C32  H25
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  N36
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C18  C34  H28
CONECT      N36    3 C33  O37  O38
CONECT      O37    1 N36
CONECT      O38    1 N36
CONECT      C39    3 C30  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  H29
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 O41
END   
HET    3JX             70
HETNAM     3JX 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carba
HETNAM   2 3JX moyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
FORMUL      3JX    C33 H29 N3 O5

RESIDUE   3JY     43
CONECT      N21    3 C2   C22  H1
CONECT      N6     3 C22  C7   C5
CONECT      C2     3 N21  C3   O1
CONECT      C22    3 N21  N6   O23
CONECT      C7     4 N6   C20  C8   H2
CONECT      C20    4 C7   C10  H3   H4
CONECT      C10    4 C20  C9   O11  H5
CONECT      C12    4 C13  O11  P16  H6
CONECT      C13    3 C12  O14  O15
CONECT      C9     4 C10  C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C5     3 N6   C3   H11
CONECT      C3     3 C2   C5   C4
CONECT      C4     4 C3   H12  H13  H14
CONECT      O1     1 C2
CONECT      O11    2 C10  C12
CONECT      O18    1 P16
CONECT      O19    2 P16  H15
CONECT      O17    2 P16  H16
CONECT      O14    1 C13
CONECT      O15    2 C13  C1
CONECT      O23    1 C22
CONECT      P16    4 C12  O18  O19  O17
CONECT      H1     1 N21
CONECT      H2     1 C7
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
xxCONECT      H15    1 O19
xxCONECT      H16    1 O17
CONECT      C1     4 O15  H17  H18  H19
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
END   
HET    3JY             43
HETNAM     3JY [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-d
HETNAM   2 3JY ihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]ph
HETNAM   3 3JY osphonic acid
FORMUL      3JY    C13 H19 N2 O8 P1

RESIDUE   3JZ     56
CONECT      C35    4 N30  H35 H35A H35B
CONECT      C34    4 S31  H34 H34A H34B
CONECT      N2     2 C7   C3
CONECT      C7     3 N2   C6   H7
CONECT      C6     3 C7   C8   C5
CONECT      C13    3 C20  C17  C12
CONECT      C20    3 C13  N30  C1
CONECT      C21    3 C22  C15  N25
CONECT      C8     4 C6   F29  F28  F27
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C18  C1   H19
CONECT      O33    1 S31
CONECT      S31    4 C34  O33  O32  N30
CONECT      O32    1 S31
CONECT      N30    3 C35  C20  S31
CONECT      C17    3 C13  C18  H17
CONECT      C1     3 C20  C19  H1
CONECT      C12    4 C13  N10  H12 H12A
CONECT      N10    3 C12  C5  HN10
CONECT      C5     3 C6   N10  N4
CONECT      F29    1 C8
CONECT      F28    1 C8
CONECT      F27    1 C8
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N9
CONECT      N9     3 C3   C11  HN9
CONECT      C11    3 C16  N9   C14
CONECT      C14    3 C11  C22  H14
CONECT      C22    3 C21  C14  C23
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C15    3 C21  C16  H15
CONECT      N25    3 C21  C24 HN25
CONECT      C24    3 C23  N25  O26
CONECT      O26    1 C24
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN10    1 N10
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H15    1 C15
CONECT     HN25    1 N25
END   
HET    3JZ             56
HETNAM     3JZ N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am
HETNAM   2 3JZ ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phe
HETNAM   3 3JZ nyl}methanesulfonamide
FORMUL      3JZ    C22 H21 F3 N6 O3 S1

RESIDUE   3K0     24
CONECT      OE1    2 CD   H1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H7
CONECT      O      1 C
CONECT      N      3 CA   SAN  H8
CONECT      SAN    4 N    OAD  OAE  NAA
CONECT      OAD    1 SAN
CONECT      OAE    1 SAN
CONECT      NAA    3 SAN  H9   H10
CONECT      H1     1 OE1
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 OXT
CONECT      H8     1 N
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    3K0             24
HETNAM     3K0 N-sulfamoyl-L-glutamic acid
FORMUL      3K0    C5 H10 N2 O6 S1

RESIDUE   3K1     27
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  C18
CONECT      C03    3 C02  N04 H031
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  N17
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10  C12
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C12    3 C09  N13  N16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  N15
CONECT      N15    2 N14  N16
CONECT      N16    3 C12  N15 H161
CONECT      N17    3 C05  C18  H1
CONECT      C18    3 C02  N17  O19
CONECT      O19    1 C18
CONECT     H011    1 O01
CONECT     H031    1 C03
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H161    1 N16
CONECT      H1     1 N17
END   
HET    3K1             27
HETNAM     3K1 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)
HETNAM   2 3K1 -one
FORMUL      3K1    C11 H8 N6 O2

RESIDUE   3K2     70
CONECT      C01    3 C02  C06  C14
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H3
CONECT      N07    3 C04  C08  C12
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C05  C08  C10
CONECT      C10    4 C09  H4   H5   H6
CONECT      C11    4 C08  H7   H8   H9
CONECT      C12    4 N07  C13  H10  H11
CONECT      C13    3 C12  C20  C24
CONECT      C14    3 C01  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H12
CONECT      C17    4 N16  C18  C19  H13
CONECT      C18    3 C17  C31  C35
CONECT      C19    4 C17  H14  H15  H16
CONECT      C20    3 C13  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C13  C23  H20
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C25  C29  C39
CONECT      C31    3 C18  C32  H25
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  N36
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C18  C34  H28
CONECT      N36    3 C33  O37  O38
CONECT      O37    1 N36
CONECT      O38    1 N36
CONECT      C39    3 C30  O40  O41
CONECT      O40    2 C39  H29
CONECT      O41    1 C39
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 O40
END   
HET    3K2             70
HETNAM     3K2 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carba
HETNAM   2 3K2 moyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
FORMUL      3K2    C33 H29 N3 O5

RESIDUE   3K3     52
CONECT      F2     1 C19
CONECT      C19    4 F2   F    F1   C18
CONECT      F      1 C19
CONECT      F1     1 C19
CONECT      C18    3 C19  C17  C20
CONECT      C17    3 C18  C16  H1
CONECT      C16    3 C17  C15  H2
CONECT      C20    3 C18  C21  H3
CONECT      C21    3 C20  C15  N1
CONECT      C15    3 C16  C21  N
CONECT      N      3 C15  C14  H4
CONECT      N1     2 C21  C14
CONECT      C14    3 N    N1   C13
CONECT      C13    4 C14  C9   C10  H6
CONECT      C9     4 C13  O2   C10  H7
CONECT      O2     2 C9   C8
CONECT      C10    4 C13  C9   C11  H8
CONECT      C11    3 C10  C8   C12
CONECT      C8     3 O2   C11  C7
CONECT      C7     3 C8   C6   H9
CONECT      C6     3 C7   C5   H10
CONECT      C12    3 C11  C5   H11
CONECT      C5     3 C6   C12  O1
CONECT      O1     2 C5   C4
CONECT      C4     3 O1   C22  C3
CONECT      C22    3 C4   C23  H12
CONECT      C23    3 C22  N2   H13
CONECT      N2     2 C23  C24
CONECT      C24    3 N2   N3   C3
CONECT      N3     3 C24  C    H14
CONECT      C      3 N3   O    C1
CONECT      O      1 C
CONECT      C3     3 C4   C24  C2
CONECT      C2     4 C3   C1   H15  H16
CONECT      C1     4 C    C2   H17  H18
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C20
CONECT      H4     1 N
CONECT      H6     1 C13
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C12
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 N3
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C1
END   
HET    3K3             52
HETNAM     3K3 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol
HETNAM   2 3K3 -2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl
HETNAM   3 3K3 }oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
FORMUL      3K3    C25 H17 F3 N4 O3

RESIDUE   3K4     14
CONECT      C5     4 C7   C2   N6   H1
CONECT      C7     4 C5   H2   H3   H4
CONECT      O      1 C
CONECT      C      3 O    C2   O1
CONECT      C2     4 C5   C    N6   H6
CONECT      N6     3 C5   C2   H7
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H6     1 C2
CONECT      H7     1 N6
CONECT      O1     2 C    H5
CONECT      H5     1 O1
END   
HET    3K4             14
HETNAM     3K4 (2S,3S)-3-methylaziridine-2-carboxylic acid
FORMUL      3K4    C4 H7 N1 O2

RESIDUE   3K5    109
CONECT      C1     4 C2   C    C5   H1
CONECT      C2     4 C1   O    H2   H3
CONECT      C      4 C1   H4   H5   H6
CONECT      O1     2 C5   C6
CONECT      O2     1 C6
CONECT      O15    1 C38
CONECT      C38    3 O15  C39  O14
CONECT      C39    4 C38  H7   H8   H9
CONECT      O14    2 C38  C34
CONECT      C34    4 O14  C33  C35  H10
CONECT      C33    4 C34  O16  C32  H11
CONECT      O16    2 C33  H12
CONECT      C35    4 C34  O13  C36  H13
CONECT      O13    2 C35  H14
CONECT      C36    4 C35  C37  O12  H15
CONECT      C37    4 C36  H16  H17  H18
CONECT      O12    2 C36  C32
CONECT      C32    4 C33  O12  O11  H19
CONECT      O11    2 C32  C25
CONECT      C25    4 O11  C26  C24  H20
CONECT      C26    4 C25  O9   C27  H21
CONECT      O9     2 C26  C30
CONECT      C30    3 O9   C31  O10
CONECT      C31    4 C30  H22  H23  H24
CONECT      O10    1 C30
CONECT      C27    4 C26  O8   C28  H25
CONECT      O8     2 C27  H26
CONECT      C28    4 C27  C29  O7   H27
CONECT      C29    4 C28  H28  H29  H30
CONECT      O7     2 C28  C24
CONECT      C24    4 C25  O7   O6   H31
CONECT      O6     2 C24  C23
CONECT      C23    3 O6   O5   C20
CONECT      O5     1 C23
CONECT      C20    4 C23  C19  C21  H32
CONECT      C19    4 C20  C18  H33  H34
CONECT      C18    4 C19  C17  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C17  O4   H39
CONECT      C17    4 C18  C22  C15  H40
CONECT      C15    4 C17  O3   C16  C3
CONECT      O3     2 C15  C16
CONECT      C16    4 C15  O3   H41  H42
CONECT      O4     2 C22  C3
CONECT      C3     4 C15  O4   O    C4
CONECT      O      2 C2   C3
CONECT      C4     4 C3   C5   H43  H44
CONECT      C5     4 C1   O1   C4   H45
CONECT      C6     3 O1   O2   C7
CONECT      C7     3 C6   C8   H46
CONECT      C8     3 C7   C9   H47
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H48
CONECT      C13    3 C14  C12  H49
CONECT      C12    3 C13  C11  H50
CONECT      C11    3 C12  C10  H51
CONECT      C10    3 C9   C11  H52
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C39
CONECT      H8     1 C39
CONECT      H9     1 C39
CONECT      H10    1 C34
CONECT      H11    1 C33
CONECT      H12    1 O16
CONECT      H13    1 C35
CONECT      H14    1 O13
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C32
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C27
CONECT      H26    1 O8
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C24
CONECT      H32    1 C20
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C17
CONECT      H41    1 C16
CONECT      H42    1 C16
CONECT      H43    1 C4
CONECT      H44    1 C4
CONECT      H45    1 C5
CONECT      H46    1 C7
CONECT      H47    1 C8
CONECT      H48    1 C14
CONECT      H49    1 C13
CONECT      H50    1 C12
CONECT      H51    1 C11
CONECT      H52    1 C10
END   
HET    3K5            109
HETSYN     3K5 Phyllanthoside
HETNAM     3K5 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosy
HETNAM   2 3K5 l)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-m
HETNAM   3 3K5 ethyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodisp
HETNAM   4 3K5 iro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carb
HETNAM   5 3K5 onyl}-beta-D-glucopyranose
FORMUL      3K5    C40 H52 O17

RESIDUE   3K6     55
CONECT      C1     4 C2   N3   C    H1
CONECT      C2     4 C1   N    H2   H3
CONECT      C3     3 C4   N1   H4
CONECT      O1     1 S
CONECT      C11    4 N2   H5   H6   H7
CONECT      C12    4 N2   H8   H9   H10
CONECT      C13    3 C14  C4   N
CONECT      C14    4 C13  N3   H11  H12
CONECT      C15    3 C16  C21  N3
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  N4   H14
CONECT      C18    3 C21  N5   N4
CONECT      C19    3 C20  N5   H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C15  C18  C20
CONECT      S      4 O1   O    N2   C8
CONECT      O      1 S
CONECT      N2     3 C11  C12  S
CONECT      C8     3 S    C7   C9
CONECT      C7     3 C8   C6   H17
CONECT      C6     3 C7   C5   H18
CONECT      C9     3 C8   C10  H19
CONECT      C10    3 C9   C5   H20
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C3   C13  C5
CONECT      N1     2 C3   N
CONECT      N      3 C2   C13  N1
CONECT      N3     3 C1   C14  C15
CONECT      C      4 C1   H21  H22  H23
CONECT      N5     3 C18  C19  H24
CONECT      N4     2 C17  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C7
CONECT      H18    1 C6
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 N5
END   
HET    3K6             55
HETNAM     3K6 N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyrid
HETNAM   2 3K6 in-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]
HETNAM   3 3K6 benzenesulfonamide
FORMUL      3K6    C22 H24 N6 O2 S1

RESIDUE   3K7     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   O2
CONECT      O1     2 C5   C15
CONECT      O2     2 C6   C11
CONECT      C7     3 C2   C8   N11
CONECT      C8     3 C7   N9   C9
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  C12
CONECT      N11    3 C7   C10  N18
CONECT      C12    3 C10  C13  N12
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  N18  CL
CONECT      N18    2 N11  C14
CONECT      C9     4 C8   H5   H6   H7
CONECT      CL     1 C14
CONECT      N12    3 C12  H8   H9
CONECT      C11    4 O2   H10  H11  H12
CONECT      C15    4 O1   H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 N12
CONECT      H9     1 N12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
END   
HET    3K7             37
HETNAM     3K7 6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]
HETNAM   2 3K7 pyridazin-8-amine
FORMUL      3K7    C15 H15 Cl1 N4 O2

RESIDUE   3K8     55
CONECT      O1     2 C19  C22
CONECT      O2     2 C23  C18
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C21  C4
CONECT      C23    4 O2   H2   H3   H4
CONECT      C18    3 O2   C17  C19
CONECT      C17    3 C18  C16  H5
CONECT      C19    3 O1   C18  C20
CONECT      C22    4 O1   H6   H7   H8
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C3   C20  C16
CONECT      C16    3 C17  C21  C8
CONECT      C8     3 C16  C9   C7
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   N    C11  H12
CONECT      N      3 C10  C14  C15
CONECT      C14    4 N    C13  H14  H15
CONECT      C13    4 C14  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C15    4 N    C7   H22  H23
CONECT      C7     3 C8   C15  C4
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C1   C5   H25
CONECT      O      2 C1   C
CONECT      C      4 O    H26  H27  H28
CONECT      H1     1 C2
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C20
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
END   
HET    3K8             55
HETSYN     3K8 Cryptopleurine
HETNAM     3K8 (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H
HETNAM   2 3K8 -dibenzo[f,h]pyrido[1,2-b]isoquinoline
FORMUL      3K8    C24 H27 N1 O3

RESIDUE   3K9     49
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  C10  H2
CONECT      C13    3 C12  C14  H3
CONECT      C10    3 C11  C9   H4
CONECT      C14    3 C13  C9   H5
CONECT      C26    3 C27  C20  H6
CONECT      C27    3 C26  C17  H7
CONECT      C23    3 C24  C22  H8
CONECT      C5     3 C6   C4   H9
CONECT      C19    3 C20  C18  H10
CONECT      C24    3 C23  N25  H11
CONECT      C6     3 C5   N7   H12
CONECT      C22    3 C23  N21  H13
CONECT      C9     3 C10  C14  N8
CONECT      C20    3 C26  C19  N21
CONECT      C17    3 C27  C18  N16
CONECT      C18    3 C19  C17  F28
CONECT      C4     3 C5   C3   N8
CONECT      C29    3 C30  N16  H14
CONECT      C3     3 C4   C2   N15
CONECT      C30    3 C29  C2   O31
CONECT      C2     3 C3   C30  O1
CONECT      C32    4 O31  H15  H16  H17
CONECT      N25    2 C24  N21
CONECT      N7     2 C6   N8
CONECT      N15    2 C3   N16
CONECT      N21    3 C22  C20  N25
CONECT      N8     3 C9   C4   N7
CONECT      N16    3 C17  C29  N15
CONECT      O1     1 C2
CONECT      O31    2 C30  C32
CONECT      F28    1 C18
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C23
CONECT      H9     1 C5
CONECT      H10    1 C19
CONECT      H11    1 C24
CONECT      H12    1 C6
CONECT      H13    1 C22
CONECT      H14    1 C29
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
END   
HET    3K9             49
HETNAM     3K9 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-p
HETNAM   2 3K9 henyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
FORMUL      3K9    C23 H17 F1 N6 O2

RESIDUE   3KA     33
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H5   H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H12
CONECT      O1     2 P    H13
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
xxCONECT      H12    1 OP2
xxCONECT      H13    1 O1
END   
HET    3KA             33
HETSYN     3KA L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
HETNAM     3KA 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)
HETNAM   2 3KA pyrimidine-2,4(1H,3H)-dione
FORMUL      3KA    C9 H13 N2 O8 P1

RESIDUE   3KB     45
CONECT      C26    3 C25  C27  H1
CONECT      C25    3 C26  C24  H2
CONECT      C27    3 C26  C28  H3
CONECT      C14    3 C13  C15  H4
CONECT      C13    3 C14  C8   H5
CONECT      C24    3 C25  C23  H6
CONECT      C28    3 C27  C23  H7
CONECT      C15    3 C14  C6   H8
CONECT      C19    3 C20  C18  H9
CONECT      C7     3 C8   C6   H10
CONECT      C20    3 C19  N21  H11
CONECT      C8     3 C13  C7   C9
CONECT      C23    3 C24  C28  N22
CONECT      C6     3 C15  C7   N5
CONECT      C18    3 C19  C17  N22
CONECT      C4     3 C3   N5   H12
CONECT      C17    3 C18  C29  N16
CONECT      C3     3 C4   C29  O2
CONECT      C29    3 C17  C3   O30
CONECT      C1     4 O2   H13  H14  H15
CONECT      C9     4 C8   F10  F11  F12
CONECT      N21    2 C20  N22
CONECT      N16    2 C17  N5
CONECT      N22    3 C23  C18  N21
CONECT      N5     3 C6   C4   N16
CONECT      O30    1 C29
CONECT      O2     2 C3   C1
CONECT      F10    1 C9
CONECT      F11    1 C9
CONECT      F12    1 C9
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C7
CONECT      H11    1 C20
CONECT      H12    1 C4
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
END   
HET    3KB             45
HETNAM     3KB 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluorom
HETNAM   2 3KB ethyl)phenyl]pyridazin-4(1H)-one
FORMUL      3KB    C21 H15 F3 N4 O2

RESIDUE   3KC     37
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C8   CL7
CONECT      C8     3 C6   C2   H8
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C26  C16  C18
CONECT      C21    3 C26  N20  N22
CONECT      C24    3 N22  C25  H24
CONECT      C26    3 C17  C21  C25
CONECT      O1     2 C2   HO1
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H3
CONECT      CL7    1 C6
CONECT      C9     3 C5   N10  C25
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C11
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C21  C19
CONECT      N22    3 C21  C24 HN22
CONECT      C25    3 C24  C26  C9
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN22    1 N22
END   
HET    3KC             37
HETNAM     3KC 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phe
HETNAM   2 3KC nol
FORMUL      3KC    C20 H12 Cl1 N3 O1

RESIDUE   3KD     38
CONECT      C1     4 N    C    H1   H2
CONECT      C2     4 C3   N    H3   H4
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   O3
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   C10  C14  H7
CONECT      C10    4 C9   C11  N    H8
CONECT      C11    3 C10  C12  C
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C12  C14  O1   H10
CONECT      C14    4 C9   C13  O    H11
CONECT      C15    4 O2   O3   H12  H13
CONECT      O1     2 C13  H14
CONECT      N      3 C1   C2   C10
CONECT      C      4 C1   C11  H16  H17
CONECT      O      2 C14  H18
CONECT      O2     2 C6   C15
CONECT      O3     2 C5   C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O1
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 O
END   
HET    3KD             38
HETNAM     3KD (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dio
HETNAM   2 3KD xolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
FORMUL      3KD    C16 H17 N1 O4

RESIDUE   3KE     54
CONECT      C3     3 C22  C2   H3
CONECT      C22    3 C3   C23  C5
CONECT      C7     3 N2   C8   O3
CONECT      N2     3 C7   C11  HN2
CONECT      C11    4 N2   C20  H11 H11A
CONECT      C9     3 C12  C18  C24
CONECT      C12    3 C9   C14  H12
CONECT      C14    3 C12  C20  H14
CONECT      C20    3 C11  C14  C16
CONECT      C16    3 C20  C18  H16
CONECT      C18    3 C9   C16  H18
CONECT      C2     3 C3   C6   H2
CONECT      C23    3 C22  C8   H23
CONECT      C8     3 C7   C23  C6
CONECT      C6     3 C2   C8   H6
CONECT      O3     1 C7
CONECT      C24    3 C9   O4   O5
CONECT      O4     2 C24  HO4
CONECT      O5     1 C24
CONECT      N1     2 N5   C5
CONECT      N5     3 N1   N3   C1
CONECT      N3     2 N5   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 C22  N1   N4
CONECT      C1     4 N5   C4   H1   H1A
CONECT      C21    3 C15  C17  O1
CONECT      C15    3 C21  C10  H15
CONECT      C10    3 C15  C4   H10
CONECT      C4     3 C1   C10  C19
CONECT      C19    3 C4   C17  H19
CONECT      C17    3 C21  C19  H17
CONECT      O1     2 C21  C13
CONECT      C13    4 O1   H13 H13A H13B
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H23    1 C23
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    3KE             54
HETSYN     3KE 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)m
HETSYN   2 3KE ethyl)benzoic acid
HETNAM     3KE 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}ca
HETNAM   2 3KE rbonyl)amino]methyl}benzoic acid
FORMUL      3KE    C24 H21 N5 O4

RESIDUE   3KF     35
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H1
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H2
CONECT      C9     4 C8   C10  O5   H3
CONECT      O1     2 C2   C
CONECT      O2     1 C13
CONECT      C10    4 C9   C11  O4   H4
CONECT      C11    4 C10  C12  O3   H5
CONECT      C12    4 C7   C11  N    H6
CONECT      C13    3 C4   O2   N
CONECT      O3     2 C11  H7
CONECT      O4     2 C10  H8
CONECT      O5     2 C9   H9
CONECT      O6     2 C3   H10
CONECT      C      4 O1   O    H11  H12
CONECT      N      3 C12  C13  H13
CONECT      O      2 C1   C
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 O3
CONECT      H8     1 O4
CONECT      H9     1 O5
CONECT      H10    1 O6
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 N
END   
HET    3KF             35
HETNAM     3KF (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro
HETNAM   2 3KF [1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
FORMUL      3KF    C14 H13 N1 O7

RESIDUE   3KG     41
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  C10  H2
CONECT      C13    3 C12  C14  H3
CONECT      C19    3 C20  C18  H4
CONECT      C20    3 C19  C21  H5
CONECT      C10    3 C11  C9   H6
CONECT      C14    3 C13  C9   H7
CONECT      C18    3 C19  C17  H8
CONECT      C5     3 C6   C4   H9
CONECT      C26    3 C21  C17  H10
CONECT      C6     3 C5   N7   H11
CONECT      C21    3 C20  C26  C22
CONECT      C9     3 C10  C14  N8
CONECT      C17    3 C18  C26  N16
CONECT      C4     3 C5   C3   N8
CONECT      C28    3 C27  C2   H12
CONECT      C27    3 C28  N16  H13
CONECT      C3     3 C4   C2   N15
CONECT      C2     3 C28  C3   O1
CONECT      C22    4 C21  F23  F24  F25
CONECT      N7     2 C6   N8
CONECT      N15    2 C3   N16
CONECT      N8     3 C9   C4   N7
CONECT      N16    3 C17  C27  N15
CONECT      O1     1 C2
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C5
CONECT      H10    1 C26
CONECT      H11    1 C6
CONECT      H12    1 C28
CONECT      H13    1 C27
END   
HET    3KG             41
HETNAM     3KG 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phen
HETNAM   2 3KG yl]pyridazin-4(1H)-one
FORMUL      3KG    C20 H13 F3 N4 O1

RESIDUE   3KH     21
CONECT      CAA    3 CAF  CAB  H1
CONECT      CAF    3 CAA  NAH  CAE
CONECT      NAH    3 CAF  NAI  H2
CONECT      NAI    2 NAH  NAG
CONECT      NAG    2 NAI  CAE
CONECT      CAE    3 CAF  NAG  CAD
CONECT      CAD    3 CAE  CAC  H3
CONECT      CAC    3 CAD  CAB  H4
CONECT      CAB    3 CAA  CAC  CAJ
CONECT      CAJ    3 CAB  S    NAM
CONECT      S      2 CAJ  CAK
CONECT      NAM    2 CAJ  NAL
CONECT      NAL    2 NAM  CAK
CONECT      CAK    3 S    NAL  NAO
CONECT      NAO    3 CAK  H5   H6
CONECT      H1     1 CAA
CONECT      H2     1 NAH
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 NAO
CONECT      H6     1 NAO
END   
HET    3KH             21
HETNAM     3KH 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
FORMUL      3KH    C8 H6 N6 S1

RESIDUE   3KI     40
CONECT      C14    4 C15  C12  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C16    4 C15  C17  H5   H6
CONECT      C01    3 C02  H7   H21
CONECT      C02    3 C01  C03  H22
CONECT      C03    2 C02  C04
CONECT      C04    2 C03  C05
CONECT      C05    2 C04  C06
CONECT      C06    2 C05  C07
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  H10
CONECT      C09    4 C08  C10  H12  H13
CONECT      C10    4 C09  C12  O11  H14
CONECT      C12    4 C14  C10  O13  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    3 C17  O19  O20
CONECT      O11    2 C10  H18
CONECT      O13    2 C12  H19
CONECT      O19    2 C18  H20
CONECT      O20    1 C18
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C01
CONECT      H8     1 C07
CONECT      H10    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 O11
CONECT      H19    1 O13
CONECT      H20    1 O19
CONECT      H21    1 C01
CONECT      H22    1 C02
END   
HET    3KI             40
HETNAM     3KI (6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien
HETNAM   2 3KI -11,13-diynoic acid
FORMUL      3KI    C16 H20 O4

RESIDUE   3KJ     30
CONECT      OA1    2 C    H1
CONECT      C      3 OA1  OA2  CA
CONECT      OA2    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C1   OH
CONECT      C1     4 NH2  H15  H16  H17
CONECT      OH     2 NH2  H18
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 OH
END   
HET    3KJ             30
HETNAM     3KJ N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine
FORMUL      3KJ    C7 H16 N4 O3

RESIDUE   3KK     96
CONECT      C4     4 C3   H1   H2   H3
CONECT      C3     4 C4   C2   O3   C1
CONECT      C2     4 C3   H4   H5   H6
CONECT      O3     2 C3   H7
CONECT      C1     3 C3   O1   S1P
CONECT      O1     1 C1
CONECT      S1P    2 C1   C2P
CONECT      C2P    4 S1P  C3P  H8   H9
CONECT      C3P    4 C2P  N4P  H10  H11
CONECT      N4P    3 C3P  C5P  H12
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H13  H14
CONECT      C7P    4 C6P  N8P  H15  H16
CONECT      N8P    3 C7P  C9P  H17
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H18
CONECT      OAP    2 CAP  H19
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP  H20  H21  H22
CONECT      CEP    4 CBP  H23  H24  H25
CONECT      CCP    4 CBP  O6A  H26  H27
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    2 P2A  H28
CONECT      O5A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  H29
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H30  H31
CONECT      C4B    4 C5B  O4B  C3B  H32
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H33
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O8A  O7A  O9A
CONECT      O8A    1 P3B
CONECT      O7A    2 P3B  H34
CONECT      O9A    2 P3B  H35
CONECT      C2B    4 C3B  O2B  C1B  H36
CONECT      O2B    2 C2B  H37
CONECT      C1B    4 O4B  C2B  N9A  H38
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H39
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H40
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A  H41  H42
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 O3
CONECT      H8     1 C2P
CONECT      H9     1 C2P
CONECT      H10    1 C3P
CONECT      H11    1 C3P
CONECT      H12    1 N4P
CONECT      H13    1 C6P
CONECT      H14    1 C6P
CONECT      H15    1 C7P
CONECT      H16    1 C7P
CONECT      H17    1 N8P
CONECT      H18    1 CAP
CONECT      H19    1 OAP
CONECT      H20    1 CDP
CONECT      H21    1 CDP
CONECT      H22    1 CDP
CONECT      H23    1 CEP
CONECT      H24    1 CEP
CONECT      H25    1 CEP
CONECT      H26    1 CCP
CONECT      H27    1 CCP
xxCONECT      H28    1 O4A
xxCONECT      H29    1 O2A
CONECT      H30    1 C5B
CONECT      H31    1 C5B
CONECT      H32    1 C4B
CONECT      H33    1 C3B
xxCONECT      H34    1 O7A
xxCONECT      H35    1 O9A
CONECT      H36    1 C2B
CONECT      H37    1 O2B
CONECT      H38    1 C1B
CONECT      H39    1 C8A
CONECT      H40    1 C2A
CONECT      H41    1 N6A
CONECT      H42    1 N6A
END   
HET    3KK             96
HETSYN     3KK 2-Hydroxyisobutyryl-Coenzyme A
HETNAM     3KK S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl
HETNAM   2 3KK )-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9
HETNAM   3 3KK -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-
HETNAM   4 3KK trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta
HETNAM   5 3KK decan-17-yl} 2-hydroxy-2-methylpropanethioate
FORMUL      3KK    C25 H42 N7 O18 P3 S1

RESIDUE   3KL     65
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C1     4 C2   C10  H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C14  H12
CONECT      C9     4 C8   C10  C11  H13
CONECT      C10    4 C5   C1   C9   C19
CONECT      C11    4 C9   C12  H14  H15
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C13  C16  C20  H23
CONECT      C18    4 C13  H24  H25  H26
CONECT      C19    4 C10  H27  H28  H29
CONECT      C20    4 C17  C21  C22  H30
CONECT      C21    4 C20  H31  H32  H33
CONECT      C22    4 C20  C23  H34  H35
CONECT      C23    4 C22  C24  H36  H37
CONECT      C24    3 C23  OT1  OT2
CONECT      OT1    2 C24  H38
CONECT      OT2    1 C24
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 OT1
END   
HET    3KL             65
HETSYN     3KL 3-keto-lithocholic acid
HETNAM     3KL (5beta,9beta)-3-oxocholan-24-oic acid
FORMUL      3KL    C24 H38 O3

RESIDUE   3KM     70
CONECT      N1     3 S1   C11  H1
CONECT      N3     2 C25  H2
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C4   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C5   C9   H6
CONECT      C13    4 O1   C11  H7   H8
CONECT      C15    4 N2   C16  H9   H10
CONECT      C17    4 C26  C16  C18  H11
CONECT      C20    3 C21  C14  H12
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  H13
CONECT      C24    3 C14  C23  H14
CONECT      C26    4 C17  C27  H15  H16
CONECT      C1     3 C6   C2   H17
CONECT      O1     2 C13  C14
CONECT      S1     4 N1   O3   O4   C9
CONECT      C2     3 C1   C3   H18
CONECT      N2     3 C15  C12  C19
CONECT      O2     1 C12
CONECT      C3     3 C4   C2   H19
CONECT      O3     1 S1
CONECT      N4     3 C25  H20  H21
CONECT      O4     1 S1
CONECT      N5     3 C27  H22  H23
CONECT      C9     3 C8   C10  S1
CONECT      C11    4 N1   C13  C12  H25
CONECT      C12    3 N2   O2   C11
CONECT      C14    3 C20  C24  O1
CONECT      C16    4 C15  C17  H26  H27
CONECT      C18    4 C17  C19  H28  H29
CONECT      C19    4 N2   C18  H30  H31
CONECT      C23    3 C22  C24  H32
CONECT      C25    3 N3   C21  N4
CONECT      C27    4 C26  N5   H33  H34
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 N4
CONECT      H21    1 N4
CONECT      H22    1 N5
CONECT      H23    1 N5
CONECT      H25    1 C11
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C23
CONECT      H33    1 C27
CONECT      H34    1 C27
END   
HET    3KM             70
HETNAM     3KM 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphtha
HETNAM   2 3KM len-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboxim
HETNAM   3 3KM idamide
FORMUL      3KM    C27 H33 N5 O4 S1

RESIDUE   3KN     20
CONECT      NAM    3 CAI  H1   H2
CONECT      CAI    3 NAM  CAH  CAG
CONECT      CAH    3 CAI  CAL  H3
CONECT      CAL    3 CAH  NAK  H4
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 NAK  CAG  H5
CONECT      CAG    3 CAI  CAJ  CAE
CONECT      CAE    3 CAG  SAA  NAD
CONECT      SAA    2 CAE  CAB
CONECT      NAD    2 CAE  NAC
CONECT      NAC    2 NAD  CAB
CONECT      CAB    3 SAA  NAC  NAF
CONECT      NAF    3 CAB  H6   H7
CONECT      H1     1 NAM
CONECT      H2     1 NAM
CONECT      H3     1 CAH
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 NAF
CONECT      H7     1 NAF
END   
HET    3KN             20
HETNAM     3KN 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
FORMUL      3KN    C7 H7 N5 S1

RESIDUE   3KO     70
CONECT      C2     3 N1   N5   N8
CONECT      C3     3 C4   N1   O11
CONECT      C4     4 C3   C9   C12  N5
CONECT      C7     3 C13  N6   O15
CONECT      N1     3 C2   C3   C17
CONECT      C9     4 C4   C16  H1   H2
CONECT      C13    4 C7   C20  H3   H4
CONECT      C10    4 C16  N6   H5   H6
CONECT      C12    4 C4   C19  H7   H8
CONECT      C27    4 C30  C24  H9   H10
CONECT      C28    4 C29  C23  H11  H12
CONECT      C29    4 C28  C22  H13  H14
CONECT      C30    4 C27  C26  H15  H16
CONECT      C26    4 C30  C25  H17  H18
CONECT      C25    4 C26  C21  H19  H20
CONECT      C24    4 C27  C21  H21  H22
CONECT      C23    4 C28  C20  H23  H24
CONECT      C22    4 C29  C20  H25  H26
CONECT      C14    4 C18  N6   H27  H28
CONECT      C16    4 C9   C10  C18  H29
CONECT      C17    4 N1   H30  H31  H32
CONECT      C18    4 C14  C16  H33  H34
CONECT      C19    4 C12  C21  H35  H36
CONECT      C20    4 C13  C23  C22  H37
CONECT      C21    4 C25  C24  C19  H38
CONECT      N5     3 C2   C4   H41
CONECT      N6     3 C7   C10  C14
CONECT      N8     2 C2   H39
CONECT      O11    1 C3
CONECT      O15    1 C7
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 N8
CONECT      H41    1 N5
END   
HET    3KO             70
HETNAM     3KO (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylac
HETNAM   2 3KO etyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolid
HETNAM   3 3KO in-4-one
FORMUL      3KO    C24 H40 N4 O2

RESIDUE   3KP     11
CONECT      CL     1 C1
CONECT      C1     4 CL   C2   C3   H1
CONECT      CL1    1 C3
CONECT      C2     4 C1   CL2  H2   H2A
CONECT      CL2    1 C2
CONECT      C3     4 C1   CL1  H3   H3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    3KP             11
HETNAM     3KP 1,2,3-trichloropropane
FORMUL      3KP    C3 H5 Cl3

RESIDUE   3KQ     55
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   CL8
CONECT      C3     3 C2   N4   H1
CONECT      C5     3 C6   N4   H2
CONECT      C6     3 C1   C5   CL7
CONECT      O25    1 C24
CONECT      C24    3 O25  N26  C23
CONECT      N26    3 C24  C27  H3
CONECT      C27    4 N26  C28  H4   H5
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H6
CONECT      C32    3 C33  C31  H7
CONECT      C31    3 C32  C30  H8
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C28  C30  H10
CONECT      C23    4 C24  O22  H11  H12
CONECT      O22    2 C23  C17
CONECT      C17    3 O22  C16  C12
CONECT      C16    3 C17  O20  C15
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  H13  H14  H15
CONECT      C15    3 C16  O18  C14
CONECT      O18    2 C15  C19
CONECT      C19    4 O18  H16  H17  H18
CONECT      C14    3 C15  C13  H19
CONECT      C13    3 C14  C12  H20
CONECT      C12    3 C17  C13  C10
CONECT      C10    3 C12  O11  C9
CONECT      O11    1 C10
CONECT      C9     4 C1   C10  H21  H22
CONECT      CL7    1 C6
CONECT      N4     2 C3   C5
CONECT      CL8    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 N26
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C33
CONECT      H7     1 C32
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C9
CONECT      H22    1 C9
END   
HET    3KQ             55
HETNAM     3KQ N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-di
HETNAM   2 3KQ methoxyphenoxy}acetamide
FORMUL      3KQ    C24 H22 Cl2 N2 O5

RESIDUE   3KR     58
CONECT      S1     4 C2   C8   O12  O13
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O24
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 S1   C9   C15  C19
CONECT      C9     3 C8   N10  O14
CONECT      N10    2 C9   O11
CONECT      O11    1 N10
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      O14    1 C9
CONECT      C15    4 C8   C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C8   C18  H19 H19A
CONECT      C20    4 N17  C21  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      O24    2 C5   C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    3KR             58
HETNAM     3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phe
HETNAM   2 3KR noxy]phenyl}sulfonyl)piperidine-4-carboxamide
FORMUL      3KR    C22 H23 F3 N2 O7 S1

RESIDUE   3KS     58
CONECT      C15    3 O8   C16  N3
CONECT      O8     1 C15
CONECT      C16    4 C15 H161 H162 H163
CONECT      N3     3 C15  C1   H31
CONECT      C1     4 N3   C2   C    H11
CONECT      C2     3 C1   O7   N
CONECT      O7     1 C2
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      N      3 C2   C3   HN1
CONECT      C3     4 N    C4   C5   H32
CONECT      C4     3 C3   O1   O
CONECT      O1     1 C4
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O6   N1
CONECT      O6     1 C7
CONECT      O      2 C4   H1
CONECT      C9     3 C8   O3   O2
CONECT      C8     4 C9   C10  N1   H81
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  N2  H131
CONECT      C14    3 C13  O5   O4
CONECT      O3     1 C9
CONECT      O2     2 C9   H2
CONECT      O5     1 C14
CONECT      O4     2 C14  H4
CONECT      N1     3 C7   C8   H12
CONECT      N2     3 C13  H21  H22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H31    1 N3
CONECT      H11    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HN1    1 N
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 O
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT      H2     1 O2
CONECT      H4     1 O4
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    3KS             58
HETNAM     3KS N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypenty
HETNAM   2 3KS l]-D-glutamine
FORMUL      3KS    C17 H28 N4 O9

RESIDUE   3KT     71
CONECT      C12    4 N10  C14  C19  H1
CONECT      C13    4 C7   C14  C20  H2
CONECT      C3     3 C4   N2   O8
CONECT      C1     3 N2   N5   N6
CONECT      C4     4 C3   C7   C9   N6
CONECT      C7     4 C13  C4   H3   H4
CONECT      N2     3 C3   C1   C11
CONECT      C9     4 C4   C15  H5   H6
CONECT      C11    4 N2   H7   H8   H9
CONECT      N5     2 C1   H10
CONECT      N6     3 C1   C4   H11
CONECT      O8     1 C3
CONECT      N10    3 C12  C16  H12
CONECT      C14    4 C12  C13  H14  H15
CONECT      C15    4 C9   C17  H16  H17
CONECT      C16    4 N10  C21  C22  H18
CONECT      C17    4 C15  C23  C24  H19
CONECT      C18    4 C19  C20  H20  H21
CONECT      C19    4 C12  C18  H22  H23
CONECT      C20    4 C13  C18  H24  H25
CONECT      C21    4 C16  C26  H26  H27
CONECT      C22    4 C16  C27  H28  H29
CONECT      C23    4 C17  C28  H30  H31
CONECT      C24    4 C17  C25  H32  H33
CONECT      C25    4 C24  C29  H34  H35
CONECT      C26    4 C21  C27  H36  H13
CONECT      C27    4 C22  C26  H37  H42
CONECT      C28    4 C23  C29  H38  H39
CONECT      C29    4 C25  C28  H40  H41
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N5
CONECT      H12    1 N10
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C28
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H11    1 N6
CONECT      H13    1 C26
CONECT      H42    1 C27
END   
HET    3KT             71
HETNAM     3KT (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopenty
HETNAM   2 3KT lamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-
HETNAM   3 3KT 4-one
FORMUL      3KT    C24 H42 N4 O1

RESIDUE   3KU     69
CONECT      C1     3 C2   N5   O6
CONECT      C2     4 C1   N3   C7   C24
CONECT      N3     3 C2   C4   H38
CONECT      C4     3 N3   N5   N21
CONECT      N5     3 C1   C4   C25
CONECT      O6     1 C1
CONECT      C7     4 C2   C9   H1   H2
CONECT      C8     4 C11  C15  C24  H3
CONECT      C9     4 C7   C10  H4   H5
CONECT      C10    4 C9   C16  C20  H6
CONECT      C11    4 C8   C12  H7   H8
CONECT      C12    4 C11  C13  N22  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C8   C14  H14  H15
CONECT      C16    4 C10  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C10  C19  H24  H25
CONECT      N21    2 C4   H26
CONECT      N22    3 C12  C23  H28
CONECT      C23    3 N22  O26  C27
CONECT      C24    4 C2   C8   H29  H30
CONECT      C25    4 N5   H31  H32  H33
CONECT      O26    1 C23
CONECT      C27    3 C23  C28  C30
CONECT      C28    3 C27  C29  H34
CONECT      C29    3 C28  N32  H35
CONECT      C30    3 C27  C31  H36
CONECT      C31    3 C30  N32  H37
CONECT      N32    2 C29  C31
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 N21
CONECT      H28    1 N22
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 N3
END   
HET    3KU             69
HETNAM     3KU N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-
HETNAM   2 3KU methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridin
HETNAM   3 3KU e-4-carboxamide
FORMUL      3KU    C25 H37 N5 O2

RESIDUE   3KV     50
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C11  C9   H7
CONECT      C13    3 C20  C14  C12
CONECT      C15    3 O1   O2   C14
CONECT      C17    4 C1   H8   H9   H10
CONECT      C20    4 C13  H11  H12  H13
CONECT      O1     2 C15  H14
CONECT      O2     1 C15
CONECT      C14    3 C13  C15  H15
CONECT      C12    3 C13  C11  H16
CONECT      C11    3 C10  C12  H18
CONECT      C9     3 C8   C10  C19
CONECT      C19    4 C9   H20  H21  H22
CONECT      C18    4 C5   H23  H24  H25
CONECT      C3     4 C4   C2   H26  H27
CONECT      C2     4 C3   C1   H28  H29
CONECT      C1     4 C6   C17  C2   C16
CONECT      C16    4 C1   H30  H31  H32
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 O1
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H18    1 C11
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C2
CONECT      H29    1 C2
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C16
END   
HET    3KV             50
HETSYN     3KV trans Retinoic acid
HETNAM     3KV retinoic acid
FORMUL      3KV    C20 H28 O2

RESIDUE   3KW     73
CONECT      C1     3 C2   N5   O6
CONECT      C2     4 C1   N3   C7   C23
CONECT      N3     3 C2   C4   H40
CONECT      C4     3 N3   N5   N21
CONECT      N5     3 C1   C4   C24
CONECT      O6     1 C1
CONECT      C7     4 C2   C9   H1   H2
CONECT      C8     4 C11  C15  C23  H3
CONECT      C9     4 C7   C10  H4   H5
CONECT      C10    4 C9   C16  C20  H6
CONECT      C11    4 C8   C12  H7   H8
CONECT      C12    4 C11  C13  N22  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C8   C14  H14  H15
CONECT      C16    4 C10  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C10  C19  H24  H25
CONECT      N21    2 C4   H26
CONECT      N22    3 C12  C25  H28
CONECT      C23    4 C2   C8   H29  H30
CONECT      C24    4 N5   H31  H32  H33
CONECT      C25    3 N22  C26  N28
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C30  H35
CONECT      N28    2 C25  C29
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C27  C29  C31
CONECT      C31    3 C30  C32  H36
CONECT      C32    3 C31  C33  H37
CONECT      C33    3 C32  C34  H38
CONECT      C34    3 C29  C33  H39
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 N21
CONECT      H28    1 N22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C27
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 N3
END   
HET    3KW             73
HETNAM     3KW (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,
HETNAM   2 3KW 3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidi
HETNAM   3 3KW n-4-one
FORMUL      3KW    C28 H39 N5 O1

RESIDUE   3KX     42
CONECT      O      1 C
CONECT      C      3 O    C11  N
CONECT      C11    3 C    C12  C10
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C10    3 C11  O1   C9
CONECT      O1     2 C10  H6
CONECT      C9     3 C10  C1   H7
CONECT      C1     3 C9   N    C2
CONECT      N      3 C    C1   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C8   C4   H11
CONECT      C8     4 C3   C7   H12  H13
CONECT      C7     4 C8   C6   H14  H15
CONECT      C6     4 C7   C5   H16  H17
CONECT      C5     4 C6   C4   H18  H19
CONECT      C4     4 C3   C5   H20  H21
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 O1
CONECT      H7     1 C9
CONECT      H8     1 N
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C4
END   
HET    3KX             42
HETNAM     3KX 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-on
HETNAM   2 3KX e
FORMUL      3KX    C18 H21 N1 O2

RESIDUE   3KY     48
CONECT      O1     1 C19
CONECT      C19    3 O1   C12  N
CONECT      C12    3 C19  C13  C
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C15  H3
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C      3 C12  O    C1
CONECT      O      2 C    H6
CONECT      N      3 C19  C2   H7
CONECT      C2     3 N    C1   C3
CONECT      C1     3 C    C2   H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      C4     4 C3   C11  C5   H11
CONECT      C11    4 C4   C10  H12  H13
CONECT      C10    4 C11  C7   H14  H15
CONECT      C7     4 C10  C9   C8   C6
CONECT      C9     4 C7   H16  H17  H18
CONECT      C8     4 C7   H19  H20  H21
CONECT      C6     4 C7   C5   H22  H23
CONECT      C5     4 C4   C6   H24  H25
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 O
CONECT      H7     1 N
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C5
END   
HET    3KY             48
HETNAM     3KY 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpy
HETNAM   2 3KY ridin-2(1H)-one
FORMUL      3KY    C20 H25 N1 O2

RESIDUE   3KZ     58
CONECT      C26    3 C27  C25  H1
CONECT      C27    3 C26  C28  H2
CONECT      C25    3 C26  C24  H3
CONECT      C28    3 C27  C29  H4
CONECT      C3     3 C2   C6   H5
CONECT      C4     3 C1   C5   H6
CONECT      C24    3 C25  C2   C29
CONECT      C2     3 C3   C24  C1
CONECT      C1     3 C4   C2   C12
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C3   C5   O7
CONECT      C29    3 C28  C24  F30
CONECT      C9     3 C8   N10  N11
CONECT      C14    3 C13  N16  O15
CONECT      C8     4 C9   O7   H7   H8
CONECT      C22    4 C21  C12  H9   H10
CONECT      C21    4 C22  N20  H11  H12
CONECT      C19    4 C18  N20  H13  H14
CONECT      C12    4 C1   C22  C18  H15
CONECT      C13    4 C14  C17  N10  H16
CONECT      C18    4 C19  C12  C23  H17
CONECT      C17    4 C13  H18  H19  H20
CONECT      C23    4 C18  H21  H22  H23
CONECT      C31    4 N20  H24  H25  H26
CONECT      N16    3 C14  N11  H27
CONECT      N10    3 C5   C9   C13
CONECT      N11    2 C9   N16
CONECT      N20    3 C21  C19  C31
CONECT      O15    1 C14
CONECT      O7     2 C6   C8
CONECT      F30    1 C29
CONECT      H1     1 C26
CONECT      H2     1 C27
CONECT      H3     1 C25
CONECT      H4     1 C28
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 N16
END   
HET    3KZ             58
HETNAM     3KZ (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro
HETNAM   2 3KZ phenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]
HETNAM   3 3KZ benzoxazin-2(1H)-one
FORMUL      3KZ    C24 H27 F1 N4 O2

RESIDUE   3L0     57
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C6
CONECT      C3     4 N2   C4   H5   H6
CONECT      C4     4 C3   C5   C6   N7
CONECT      C5     4 C4   H7   H8   H9
CONECT      C6     4 N2   C4   H10  H11
CONECT      N7     3 C4   C8   C9
CONECT      C8     4 N7   H12  H13  H14
CONECT      C9     3 N7   C10  C25
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  N12  C23
CONECT      N12    3 C11  C13  C20
CONECT      C13    4 N12  C15  C16  H16
CONECT      C15    4 C13  H17  H18  H19
CONECT      C16    3 C13  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  N19  H20
CONECT      N19    2 N18  C20
CONECT      C20    3 N12  N19  C21
CONECT      C21    4 C20  O22  H21  H22
CONECT      O22    2 C21  C23
CONECT      C23    3 C11  O22  C24
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C9   C24  C26
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C28  C30  H26
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C26  C30  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 N18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C24
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C31
END   
HET    3L0             57
HETSYN     3L0 (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-met
HETSYN   2 3L0 hyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthr
HETSYN   3 3L0 en-3-one)
HETNAM     3L0 (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-met
HETNAM   2 3L0 hyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benz
HETNAM   3 3L0 oxazin-2(1H)-one
FORMUL      3L0    C23 H27 N5 O2

RESIDUE   3L1     31
CONECT      N6     3 C6   HN6 HN6A
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    3L1             31
HETSYN     3L1 L-2'-deoxyadenosine
HETNAM     3L1 (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr
HETNAM   2 3L1 oxymethyl)furan-3-ol
FORMUL      3L1    C10 H13 N5 O3

RESIDUE   3L2     70
CONECT      O      2 C4   C3
CONECT      C1     4 C24  C    C2   H1
CONECT      O6     1 C23
CONECT      C23    3 O6   C24  O5
CONECT      C24    4 C1   C23  O7   H2
CONECT      O7     2 C24  H3
CONECT      C      4 C1   H4   H5   H6
CONECT      O5     2 C23  C22
CONECT      C22    4 O5   C15  H7   H8
CONECT      C15    4 C22  C20  C16  C14
CONECT      C20    4 C15  C19  O4   H9
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C19  C21  C17
CONECT      C21    4 C18  H11  H12  H13
CONECT      C17    4 C18  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      O4     2 C20  C12
CONECT      C12    4 O4   C11  C13  H18
CONECT      C11    4 C12  C10  H19  H20
CONECT      C14    4 C15  C25  C13  C10
CONECT      C25    4 C14  H21  H22  H23
CONECT      C13    4 C12  C14  O8   C26
CONECT      O8     2 C13  C26
CONECT      C26    4 C13  O8   H24  H25
CONECT      C10    4 C11  C14  O3   H26
CONECT      O3     2 C10  C9
CONECT      C9     3 O3   O2   C8
CONECT      O2     1 C9
CONECT      C8     3 C9   C7   H27
CONECT      C7     3 C8   C6   H28
CONECT      C6     3 C7   C5   H29
CONECT      C5     3 C6   C4   H30
CONECT      C4     3 O    C5   O1
CONECT      O1     1 C4
CONECT      C3     4 O    C2   H31  H32
CONECT      C2     4 C1   C3   H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C24
CONECT      H3     1 O7
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C10
CONECT      H27    1 C8
CONECT      H28    1 C7
CONECT      H29    1 C6
CONECT      H30    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C2
CONECT      H34    1 C2
END   
HET    3L2             70
HETSYN     3L2 Verrucarin A
HETNAM     3L2 (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,
HETNAM   2 3L2 16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,
HETNAM   3 3L2 19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3
HETNAM   4 3L2 ,4-d]chromene-17,2'-oxirane]-3,9,14-trione
FORMUL      3L2    C27 H34 O9

RESIDUE   3L3     49
CONECT      OAE    1 PBC
CONECT      PBC    4 OAE  OAF  OAC  CAP
CONECT      OAF    2 PBC  H1
CONECT      OAC    2 PBC  H2
CONECT      CAP    3 PBC  CAK  H3
CONECT      CAK    3 CAP  OAU  H4
CONECT      OAU    2 CAK  CAJ
CONECT      CAJ    4 OAU  CAL  H5   H6
CONECT      CAL    4 CAJ  NBA  H7   H8
CONECT      NBA    3 CAL  CAN  CAM
CONECT      CAN    3 NBA  CAQ  H9
CONECT      CAQ    3 CAN  PBD  H10
CONECT      PBD    4 CAQ  OAG  OAH  OAD
CONECT      OAG    2 PBD  H11
CONECT      OAH    1 PBD
CONECT      OAD    2 PBD  H12
CONECT      CAM    4 NBA  CAO  H13  H14
CONECT      CAO    4 CAM  N9   H15  H16
CONECT      N9     3 CAO  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H17  H18
CONECT      N1     3 C2   C6   H19
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   BR8
CONECT      BR8    1 C8
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAP
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAQ
xxCONECT      H11    1 OAG
xxCONECT      H12    1 OAD
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 N2
CONECT      H18    1 N2
CONECT      H19    1 N1
END   
HET    3L3             49
HETNAM     3L3 [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-pur
HETNAM   2 3L3 in-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethe
HETNAM   3 3L3 nyl]phosphonic acid
FORMUL      3L3    C13 H19 Br1 N6 O8 P2

RESIDUE   3L4     48
CONECT      OAG    2 PBB  H1
CONECT      PBB    4 OAG  OAH  OAD  CAP
CONECT      OAH    2 PBB  H2
CONECT      OAD    1 PBB
CONECT      CAP    4 PBB  OAT  H3   H4
CONECT      OAT    2 CAP  CAJ
CONECT      CAJ    4 OAT  CAK  H5   H6
CONECT      CAK    4 CAJ  NAY  H7   H8
CONECT      NAY    3 CAK  CAM  CAL
CONECT      CAM    3 NAY  CAO  H9
CONECT      CAO    3 CAM  PBA  H10
CONECT      PBA    4 CAO  OAE  OAF  OAC
CONECT      OAE    2 PBA  H11
CONECT      OAF    2 PBA  H12
CONECT      OAC    1 PBA
CONECT      CAL    4 NAY  CAN  H13  H14
CONECT      CAN    4 CAL  N9   H15  H16
CONECT      N9     3 CAN  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H17  H18
CONECT      N1     3 C2   C6   H19
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H20
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAH
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAM
CONECT      H10    1 CAO
xxCONECT      H11    1 OAE
xxCONECT      H12    1 OAF
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 N2
CONECT      H18    1 N2
CONECT      H19    1 N1
CONECT      H20    1 C8
END   
HET    3L4             48
HETNAM     3L4 [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]
HETNAM   2 3L4 [(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic 
HETNAM   3 3L4 acid
FORMUL      3L4    C12 H20 N6 O8 P2

RESIDUE   3L5     53
CONECT      OAE    1 PBB
CONECT      PBB    4 OAE  OAF  OAC  CAP
CONECT      OAF    2 PBB  H1
CONECT      OAC    2 PBB  H2
CONECT      CAP    4 PBB  CAK  H3   H4
CONECT      CAK    4 CAP  OAU  H5   H6
CONECT      OAU    2 CAK  CAJ
CONECT      CAJ    4 OAU  CAL  H7   H8
CONECT      CAL    4 CAJ  NAZ  H9   H10
CONECT      NAZ    3 CAL  CAN  CAM
CONECT      CAN    4 NAZ  CAQ  H12  H13
CONECT      CAQ    4 CAN  PBC  H14  H15
CONECT      PBC    4 CAQ  OAG  OAH  OAD
CONECT      OAG    2 PBC  H16
CONECT      OAH    2 PBC  H17
CONECT      OAD    1 PBC
CONECT      CAM    4 NAZ  CAO  H18  H19
CONECT      CAO    4 CAM  N9   H20  H21
CONECT      N9     3 CAO  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H22
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H23  H24
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H25
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
xxCONECT      H16    1 OAG
xxCONECT      H17    1 OAH
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 N3
CONECT      H23    1 N2
CONECT      H24    1 N2
CONECT      H25    1 C8
END   
HET    3L5             53
HETNAM     3L5 (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][
HETNAM   2 3L5 2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
FORMUL      3L5    C13 H24 N6 O8 P2

RESIDUE   3L6     46
CONECT      NAA    3 CAG  H1   H2
CONECT      CAG    4 NAA  CAI  H4   H5
CONECT      CAI    4 CAG  CAJ  H6   H7
CONECT      CAJ    4 CAI  NAV  H8   H9
CONECT      NAV    3 CAJ  CAL  CAK
CONECT      CAL    4 NAV  CAN  H11  H12
CONECT      CAN    4 CAL  PAX  H13  H14
CONECT      PAX    4 CAN  OAD  OAF  OAE
CONECT      OAD    1 PAX
CONECT      OAF    2 PAX  H15
CONECT      OAE    2 PAX  H16
CONECT      CAK    4 NAV  CAM  H17  H18
CONECT      CAM    4 CAK  N9   H19  H20
CONECT      N9     3 CAM  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H23
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H24
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 CAN
xxCONECT      H15    1 OAF
xxCONECT      H16    1 OAE
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N1
CONECT      H24    1 C8
END   
HET    3L6             46
HETNAM     3L6 (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](
HETNAM   2 3L6 3-aminopropyl)amino}ethyl)phosphonic acid
FORMUL      3L6    C12 H22 N7 O4 P1

RESIDUE   3L7     49
CONECT      OAD    1 PBA
CONECT      PBA    4 OAD  OAE  OAB  CAP
CONECT      OAE    2 PBA  H1
CONECT      OAB    2 PBA  H2
CONECT      CAP    3 PBA  CAK  H3
CONECT      CAK    3 CAP  OAU  H4
CONECT      OAU    2 CAK  CAJ
CONECT      CAJ    4 OAU  CAL  H5   H6
CONECT      CAL    4 CAJ  NAY  H7   H8
CONECT      NAY    3 CAL  CAN  CAM
CONECT      CAN    4 NAY  CAQ  H10  H11
CONECT      CAQ    4 CAN  PBB  H12  H13
CONECT      PBB    4 CAQ  OAF  OAG  OAC
CONECT      OAF    1 PBB
CONECT      OAG    2 PBB  H14
CONECT      OAC    2 PBB  H15
CONECT      CAM    4 NAY  CAO  H16  H17
CONECT      CAO    4 CAM  N9   H18  H19
CONECT      N9     3 CAO  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H20
CONECT      N1     3 C2   C6   H21
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H22
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAB
CONECT      H3     1 CAP
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
xxCONECT      H14    1 OAG
xxCONECT      H15    1 OAC
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 C2
CONECT      H21    1 N1
CONECT      H22    1 C8
END   
HET    3L7             49
HETNAM     3L7 (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-
HETNAM   2 3L7 2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic aci
HETNAM   3 3L7 d
FORMUL      3L7    C13 H21 N5 O8 P2

RESIDUE   3L8     48
CONECT      OAF    2 PBA  H1
CONECT      PBA    4 OAF  OAG  OAC  CAP
CONECT      OAG    1 PBA
CONECT      OAC    2 PBA  H2
CONECT      CAP    4 PBA  OAT  H3   H4
CONECT      OAT    2 CAP  CAJ
CONECT      CAJ    4 OAT  CAK  H5   H6
CONECT      CAK    4 CAJ  NAX  H7   H8
CONECT      NAX    3 CAK  CAM  CAL
CONECT      CAM    4 NAX  CAO  H10  H11
CONECT      CAO    4 CAM  PAZ  H12  H13
CONECT      PAZ    4 CAO  OAD  OAE  OAB
CONECT      OAD    2 PAZ  H14
CONECT      OAE    1 PAZ
CONECT      OAB    2 PAZ  H15
CONECT      CAL    4 NAX  CAN  H16  H17
CONECT      CAN    4 CAL  N9   H18  H19
CONECT      N9     3 CAN  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H20
CONECT      N1     3 C2   C6   H21
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H22
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAO
CONECT      H13    1 CAO
xxCONECT      H14    1 OAD
xxCONECT      H15    1 OAB
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 C2
CONECT      H21    1 N1
CONECT      H22    1 C8
END   
HET    3L8             48
HETNAM     3L8 [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosp
HETNAM   2 3L8 honoethyl)amino}ethoxy)methyl]phosphonic acid
FORMUL      3L8    C12 H21 N5 O8 P2

RESIDUE   3L9    150
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C2F    3 C3F  C1F  H2
CONECT      C3F    3 C2F  O3F  C4F
CONECT      O3F    2 C3F  H3
CONECT      C4F    3 C3F  O4F  C5F
CONECT      O4F    2 C4F  H4
CONECT      C5F    3 C4F  C6F  H5
CONECT      C6F    3 C5F  C1F  H6
CONECT      C1F    3 C2F  C6F  C7F
CONECT      C7F    3 C1F  C8F  H7
CONECT      C8F    3 C7F  C9F  H9
CONECT      C9F    3 C8F  O9F  O6D
CONECT      O9F    1 C9F
CONECT      O6D    2 C9F  C6D
CONECT      C6D    4 O6D  C5D  H11  H12
CONECT      C5D    4 C6D  O5D  C4D  H13
CONECT      O5D    2 C5D  C1D
CONECT      C4D    4 C5D  O4D  C3D  H14
CONECT      O4D    2 C4D  H15
CONECT      C3D    4 C4D  O3D  C2D  H16
CONECT      O3D    2 C3D  H17
CONECT      C2D    4 C3D  O2D  C1D  H18
CONECT      O2D    2 C2D  C1E
CONECT      C1E    4 O2D  O5E  C2E  H19
CONECT      O5E    2 C1E  C5E
CONECT      C5E    4 O5E  C6E  C4E  H20
CONECT      C6E    4 C5E  O6E  H21  H22
CONECT      O6E    2 C6E  H23
CONECT      C4E    4 C5E  O4E  C3E  H24
CONECT      O4E    2 C4E  H25
CONECT      C3E    4 C4E  O3E  C2E  H26
CONECT      O3E    2 C3E  H27
CONECT      C2E    4 C1E  C3E  O2E  H28
CONECT      O2E    2 C2E  H29
CONECT      C1D    4 O5D  C2D  O2C  H30
CONECT      O2C    2 C1D  C2C
CONECT      C2C    4 O2C  C3C  C1C  H31
CONECT      C3C    4 C2C  O3C  C4C  H32
CONECT      O3C    2 C3C  H33
CONECT      C4C    4 C3C  O4C  C5C  H34
CONECT      O4C    2 C4C  H35
CONECT      C5C    4 C4C  C6C  O5C  H36
CONECT      C6C    4 C5C  H37  H38  H39
CONECT      O5C    2 C5C  C1C
CONECT      C1C    4 C2C  O5C  O27  H40
CONECT      O27    2 C1C  C10
CONECT      C10    3 O27  C9   C11
CONECT      C9     3 C3   C10  O13
CONECT      O13    1 C9
CONECT      O30    2 C2   H42
CONECT      C6     3 C1   O29  C5
CONECT      O29    2 C6   H43
CONECT      C5     3 C4   C6   H44
CONECT      O12    2 C4   C11
CONECT      C11    3 C10  O12  C14
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H46
CONECT      C16    3 C15  O25  C17
CONECT      O25    2 C16  H47
CONECT      C19    3 C14  C18  H48
CONECT      C18    3 C19  O23  C17
CONECT      O23    2 C18  H49
CONECT      C17    3 C16  C18  O24
CONECT      O24    2 C17  C1A
CONECT      C1A    4 O24  C2A  O5A  H50
CONECT      C2A    4 C1A  O2A  C3A  H51
CONECT      O2A    2 C2A  H52
CONECT      C3A    4 C2A  O3A  C4A  H53
CONECT      O3A    2 C3A  H54
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 O5A  C4A  H55  H56
CONECT      C4A    4 C3A  C5A  O4A  H57
CONECT      O4A    2 C4A  C1B
CONECT      C1B    4 O4A  O5B  C2B  H58
CONECT      O5B    2 C1B  C5B
CONECT      C5B    4 O5B  C6B  C4B  H59
CONECT      C6B    4 C5B  H60  H61  H62
CONECT      C4B    4 C5B  O4B  C3B  H63
CONECT      O4B    2 C4B  H64
CONECT      C3B    4 C4B  O3B  C2B  H65
CONECT      O3B    2 C3B  H66
CONECT      C2B    4 C1B  C3B  O2B  H67
CONECT      O2B    2 C2B  H68
CONECT      H1     1 C1
CONECT      H2     1 C2F
CONECT      H3     1 O3F
CONECT      H4     1 O4F
CONECT      H5     1 C5F
CONECT      H6     1 C6F
CONECT      H7     1 C7F
CONECT      H9     1 C8F
CONECT      H11    1 C6D
CONECT      H12    1 C6D
CONECT      H13    1 C5D
CONECT      H14    1 C4D
CONECT      H15    1 O4D
CONECT      H16    1 C3D
CONECT      H17    1 O3D
CONECT      H18    1 C2D
CONECT      H19    1 C1E
CONECT      H20    1 C5E
CONECT      H21    1 C6E
CONECT      H22    1 C6E
CONECT      H23    1 O6E
CONECT      H24    1 C4E
CONECT      H25    1 O4E
CONECT      H26    1 C3E
CONECT      H27    1 O3E
CONECT      H28    1 C2E
CONECT      H29    1 O2E
CONECT      H30    1 C1D
CONECT      H31    1 C2C
CONECT      H32    1 C3C
CONECT      H33    1 O3C
CONECT      H34    1 C4C
CONECT      H35    1 O4C
CONECT      H36    1 C5C
CONECT      H37    1 C6C
CONECT      H38    1 C6C
CONECT      H39    1 C6C
CONECT      H40    1 C1C
CONECT      H42    1 O30
CONECT      H43    1 O29
CONECT      H44    1 C5
CONECT      H46    1 C15
CONECT      H47    1 O25
CONECT      H48    1 C19
CONECT      H49    1 O23
CONECT      H50    1 C1A
CONECT      H51    1 C2A
CONECT      H52    1 O2A
CONECT      H53    1 C3A
CONECT      H54    1 O3A
CONECT      H55    1 C5A
CONECT      H56    1 C5A
CONECT      H57    1 C4A
CONECT      H58    1 C1B
CONECT      H59    1 C5B
CONECT      H60    1 C6B
CONECT      H61    1 C6B
CONECT      H62    1 C6B
CONECT      H63    1 C4B
CONECT      H64    1 O4B
CONECT      H65    1 C3B
CONECT      H66    1 O3B
CONECT      H67    1 C2B
CONECT      H68    1 O2B
END   
HET    3L9            150
HETSYN     3L9 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylo
HETSYN   2 3L9 pyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo
HETSYN   3 3L9 -4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)
HETSYN   4 3L9 -3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyran
HETSYN   5 3L9 osyl-(1->2)-6-deoxy-alpha-L-mannopyranoside
HETNAM     3L9 Montbretin A
FORMUL      3L9    C53 H64 O33

RESIDUE   3LA     37
CONECT      O21    1 C21
CONECT      O22    2 C21  H22
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  O15
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      O15    1 C23
CONECT      H22    1 O22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    3LA             37
HETSYN     3LA 3-OXO-LAURIC ACID
HETNAM     3LA 3-OXODODECANOIC ACID
FORMUL      3LA    C12 H22 O3

RESIDUE   3LB     87
CONECT      C1     4 C2   C3   O2   C
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     3 C1   O1   O
CONECT      O4     1 C10
CONECT      O5     1 C15
CONECT      N6     3 C16  N8   S1
CONECT      C7     3 N1   N2   S
CONECT      C8     3 N3   O3   C4
CONECT      C9     4 C10  C11  N3   H4
CONECT      C10    3 O4   C9   H5
CONECT      C11    4 C9   C12  N4   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  H11  H12
CONECT      C15    3 O5   N5   N4
CONECT      C16    3 N6   N7   O8
CONECT      C19    3 C20  C18  H14
CONECT      C20    3 C19  C21  O9
CONECT      C21    4 C20  C22  O10  H15
CONECT      C22    3 C21  N9   H16
CONECT      C24    4 C25  C23  H17  H18
CONECT      O12    1 S2
CONECT      S2     4 O12  O11  C26  C25
CONECT      O11    1 S2
CONECT      C26    4 S2   H19  H20  H21
CONECT      C25    4 C24  S2   H22  H23
CONECT      C23    4 C24  N7   H24  H25
CONECT      N7     3 C16  C23  C17
CONECT      O8     1 C16
CONECT      C17    3 N7   C18  N8
CONECT      C18    3 C19  C17  N9
CONECT      N9     2 C22  C18
CONECT      O10    2 C21  H26
CONECT      O9     1 C20
CONECT      N8     2 N6   C17
CONECT      S1     4 N6   O6   O7   N5
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N5     3 C15  S1   H27
CONECT      N4     3 C11  C15  H28
CONECT      N3     3 C8   C9   H29
CONECT      O3     1 C8
CONECT      C4     3 C8   N    C5
CONECT      N      2 C4   O2
CONECT      O2     2 C1   N
CONECT      O1     2 C3   H30
CONECT      O      1 C3
CONECT      C      4 C1   H31  H32  H33
CONECT      C5     3 C4   N1   C6
CONECT      N1     2 C7   C5
CONECT      N2     3 C7   H34  H35
CONECT      S      2 C7   C6
CONECT      C6     3 C5   S    H36
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 O10
CONECT      H27    1 N5
CONECT      H28    1 N4
CONECT      H29    1 N3
CONECT      H30    1 O1
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 N2
CONECT      H35    1 N2
CONECT      H36    1 C6
END   
HET    3LB             87
HETNAM     3LB (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3
HETNAM   2 3LB -[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(m
HETNAM   3 3LB ethylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazo
HETNAM   4 3LB l-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop
HETNAM   5 3LB -2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
FORMUL      3LB    C27 H34 N10 O13 S3

RESIDUE   3LC     84
CONECT      C1     4 C2   C3   O2   C
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     3 C1   O1   O
CONECT      O4     1 C10
CONECT      O5     1 C14
CONECT      N6     3 C15  N8   S1
CONECT      C7     3 N1   N2   S
CONECT      C8     3 N3   O3   C4
CONECT      C9     4 C10  C11  N3   H4
CONECT      C10    3 O4   C9   H5
CONECT      C11    4 C9   C12  N4   H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  H9   H10
CONECT      C14    3 O5   N5   N4
CONECT      C15    3 N6   N7   O8
CONECT      C16    3 N7   C17  N8
CONECT      C19    3 C20  O9   C18
CONECT      C20    3 C19  C21  O10
CONECT      C21    3 C20  N9   H12
CONECT      C22    4 C23  N7   H13  H14
CONECT      C24    4 S2   C23  H15  H16
CONECT      O12    1 S2
CONECT      S2     4 C24  O12  O11  C25
CONECT      O11    1 S2
CONECT      C25    4 S2   H17  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      N7     3 C15  C16  C22
CONECT      O8     1 C15
CONECT      C17    3 C16  N9   C18
CONECT      N9     2 C21  C17
CONECT      O10    2 C20  H22
CONECT      O9     1 C19
CONECT      C18    4 C19  C17  H23  H24
CONECT      N8     2 N6   C16
CONECT      S1     4 N6   O6   O7   N5
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N5     3 C14  S1   H25
CONECT      N4     3 C11  C14  H26
CONECT      N3     3 C8   C9   H27
CONECT      O3     1 C8
CONECT      C4     3 C8   N    C5
CONECT      N      2 C4   O2
CONECT      O2     2 C1   N
CONECT      O1     1 C3
CONECT      O      2 C3   H28
CONECT      C      4 C1   H29  H30  H31
CONECT      C5     3 C4   N1   C6
CONECT      N1     2 C7   C5
CONECT      N2     3 C7   H32  H33
CONECT      S      2 C7   C6
CONECT      C6     3 C5   S    H34
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 O10
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 N5
CONECT      H26    1 N4
CONECT      H27    1 N3
CONECT      H28    1 O
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 C
CONECT      H32    1 N2
CONECT      H33    1 N2
CONECT      H34    1 C6
END   
HET    3LC             84
HETNAM     3LC (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-for
HETNAM   2 3LC myl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-
HETNAM   3 3LC [3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-t
HETNAM   4 3LC riazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-
HETNAM   5 3LC oxa-2,5,8-triazaundec-7-en-11-oic acid
FORMUL      3LC    C26 H32 N10 O13 S3

RESIDUE   3LD     28
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   C11
CONECT      C7     3 C8   C9   H3
CONECT      C8     3 C7   C12  N14
CONECT      C10    3 C9   N13  O16
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 C4   C1   H5
CONECT      C3     3 C5   C1   H6
CONECT      C9     3 C7   C10  O15
CONECT      C11    4 C6   C12  H7   H8
CONECT      C12    4 C8   C11  H9   H10
CONECT      N13    2 C10  N14
CONECT      N14    3 C8   N13  H11
CONECT      O15    1 C9
CONECT      O16    2 C10  H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N14
CONECT      H12    1 O16
END   
HET    3LD             28
HETNAM     3LD 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
FORMUL      3LD    C12 H12 N2 O2

RESIDUE   3LE     83
CONECT      C1     4 C2   N4   C    H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     3 C2   O    H3
CONECT      O4     1 C9
CONECT      O5     1 C13
CONECT      N6     3 C14  N8   S1
CONECT      C7     4 C6   H4   H5   H6
CONECT      C8     4 C6   H7   H8   H9
CONECT      C9     3 O4   C6   O3
CONECT      C10    3 C11  C5   N2
CONECT      C11    3 C10  S    H10
CONECT      C12    3 N2   N3   S
CONECT      C13    3 O5   N5   N4
CONECT      C14    3 N6   N7   O8
CONECT      C15    3 C16  N7   N8
CONECT      C16    3 C15  N9   C17
CONECT      C19    3 C20  O10  C18
CONECT      C20    3 C19  N9   H11
CONECT      C21    4 C22  N7   H12  H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C24    4 S2   H16  H17  H18
CONECT      O12    1 S2
CONECT      S2     4 C24  O12  O11  C23
CONECT      O11    1 S2
CONECT      C23    4 C22  S2   H19  H20
CONECT      N7     3 C14  C15  C21
CONECT      O8     1 C14
CONECT      N9     2 C16  C20
CONECT      O10    2 C19  H21
CONECT      C18    3 C19  O9   C17
CONECT      O9     1 C18
CONECT      C17    4 C16  C18  H22  H23
CONECT      N8     2 N6   C15
CONECT      S1     4 N6   O6   O7   N5
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N5     3 C13  S1   H24
CONECT      N4     3 C1   C13  H25
CONECT      C      4 C1   H26  H27  H28
CONECT      O      1 C3
CONECT      N      3 C2   C4   H29
CONECT      C4     3 N    O1   C5
CONECT      O1     1 C4
CONECT      C5     3 C10  C4   N1
CONECT      N1     2 C5   O2
CONECT      O2     2 N1   C6
CONECT      C6     4 C7   C8   C9   O2
CONECT      O3     2 C9   H30
CONECT      N2     2 C10  C12
CONECT      N3     3 C12  H31  H32
CONECT      S      2 C11  C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 O10
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 N5
CONECT      H25    1 N4
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 N
CONECT      H30    1 O3
CONECT      H31    1 N3
CONECT      H32    1 N3
END   
HET    3LE             83
HETNAM     3LE (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3
HETNAM   2 3LE -(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methyl
HETNAM   3 3LE sulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-y
HETNAM   4 3LE l}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5
HETNAM   5 3LE ,8-triazaundec-7-en-11-oic acid
FORMUL      3LE    C25 H32 N10 O13 S3

RESIDUE   3LF     33
CONECT      C      3 O    C1   O4
CONECT      O      2 C    H
CONECT      C1     4 C    C2   H1   H2
CONECT      O1     2 C5   C6
CONECT      C2     4 C1   C3   H4   H3
CONECT      O2     2 C7   C8
CONECT      C3     3 C2   C4   C11
CONECT      O3     2 C9   C10
CONECT      C4     3 C3   C5   H5
CONECT      O4     1 C
CONECT      C5     3 O1   C4   C7
CONECT      C6     4 O1   H7   H8   H6
CONECT      C7     3 O2   C5   C9
CONECT      C8     4 O2   H11  H10  H9
CONECT      C9     3 O3   C7   C11
CONECT      C10    4 O3   H12  H13  H14
CONECT      C11    3 C3   C9   H15
CONECT      H      1 O
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H6     1 C6
CONECT      H11    1 C8
CONECT      H10    1 C8
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
END   
HET    3LF             33
HETNAM     3LF 3-(3,4,5-trimethoxyphenyl)propanoic acid
FORMUL      3LF    C12 H16 O5

RESIDUE   3LG     77
CONECT      C1     4 O1  H11A H12A H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C24  C15
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      N1     3 C9   C12  C17
CONECT      C9     3 N1   C10  C13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C11  H12
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O6   C14  C16
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     1 C18
CONECT      O4     2 C18  HO4
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO4    1 O4
END   
HET    3LG             77
HETNAM     3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)
HETNAM   2 3LG -6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID
FORMUL      3LG    C32 H35 N3 O7

RESIDUE   3LH     53
CONECT      CAR    4 CAT  H1   H2   H3
CONECT      CAT    4 CAR  CAZ  H4   H5
CONECT      CAZ    3 CAT  OAD  NAX
CONECT      OAD    1 CAZ
CONECT      NAX    3 CAZ  CBE  H6
CONECT      CBE    3 NAX  CAP  CBA
CONECT      CAP    3 CBE  CBD  H7
CONECT      CBA    3 CBE  CAA  CAG
CONECT      CAA    4 CBA  H8   H9   H10
CONECT      CAG    3 CBA  CAH  H11
CONECT      CAH    3 CAG  CBD  H12
CONECT      CBD    3 CAP  CAH  NBL
CONECT      NBL    3 CBD  CBJ  CBF
CONECT      CBJ    3 NBL  CBI  CBG
CONECT      CBI    3 CBJ  CAQ  CBH
CONECT      CAQ    3 CBI  CBB  H13
CONECT      CBF    3 NBL  OAE  CAJ
CONECT      OAE    1 CBF
CONECT      CAJ    3 CBF  CAL  H14
CONECT      CAL    3 CAJ  CBG  H15
CONECT      CBG    3 CBJ  CAL  CAN
CONECT      CAN    3 CBG  NAW  H16
CONECT      NAW    2 CAN  CBH
CONECT      CBH    3 CBI  NAW  CAK
CONECT      CAK    3 CBH  CAI  H17
CONECT      CAI    3 CAK  CBB  H18
CONECT      CBB    3 CAQ  CAI  CBC
CONECT      CBC    3 CBB  CAM  CAO
CONECT      CAM    3 CBC  NAV  H19
CONECT      NAV    3 CAM  NAY  H20
CONECT      NAY    2 NAV  CAO
CONECT      CAO    3 CBC  NAY  H21
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 NAX
CONECT      H7     1 CAP
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAQ
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
CONECT      H16    1 CAN
CONECT      H17    1 CAK
CONECT      H18    1 CAI
CONECT      H19    1 CAM
CONECT      H20    1 NAV
CONECT      H21    1 CAO
END   
HET    3LH             53
HETNAM     3LH N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]na
HETNAM   2 3LH phthyridin-1(2H)-yl]phenyl}propanamide
FORMUL      3LH    C25 H21 N5 O2

RESIDUE   3LI     77
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03 HN02
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C11
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C11
CONECT      C10    4 C09  H10 H10A H10B
CONECT      C11    3 C05  C09  N12
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  N32
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C13  C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 N19  C23  H24 H24A
CONECT      C25    3 N22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29 CL31
CONECT     CL31    1 C30
CONECT      N32    3 C15  C33  C36
CONECT      C33    4 N32  S34  H33 H33A
CONECT      S34    2 C33  C35
CONECT      C35    4 S34  C36  H35 H35A
CONECT      C36    4 N32  C35  C37  H36
CONECT      C37    3 C36  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C40 HN39
CONECT      C40    4 N39  C41  H40 H40A
CONECT      C41    3 C40  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  O44 HN43
CONECT      O44    2 N43 HO44
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN02    1 N02
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN12    1 N12
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     HN39    1 N39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HN43    1 N43
CONECT     HO44    1 O44
END   
HET    3LI             77
HETNAM     3LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth
HETNAM   2 3LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)
HETNAM   3 3LI -N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-car
HETNAM   4 3LI boxamide
FORMUL      3LI    C28 H33 Cl1 N10 O4 S1

RESIDUE   3LJ     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      N2     3 C2   HN2  H12
CONECT      S      4 O6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    H13
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HN2    1 N2
CONECT      H12    1 N2
CONECT      H13    1 O9
END   
HET    3LJ             29
HETSYN     3LJ N-acetyl-6-O-sulfo-alpha-D-glucosamine; 2-amino-2-deoxy
HETSYN   2 3LJ -6-O-sulfo-alpha-D-glucose; 2-amino-2-deoxy-6-O-sulfo-D
HETSYN   3 3LJ -glucose; 2-amino-2-deoxy-6-O-sulfo-glucose
HETNAM     3LJ 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose
FORMUL      3LJ    C6 H13 N1 O8 S1

RESIDUE   3LK     94
CONECT      C4     4 C5   C9   C3   H1
CONECT      C14    4 C5   C13  O3   H2
CONECT      C5     4 C4   C14  C6   C15
CONECT      C6     4 C5   C7   C16  H3
CONECT      C11    4 C10  C12  O2   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C4   C8   C10  C1
CONECT      C10    4 C11  C9   C17  H9
CONECT      C12    4 C11  C13  C19  C18
CONECT      C13    4 C14  C12  H10  H11
CONECT      N1     3 C28  C26  C27
CONECT      C3     3 C4   O1   C2
CONECT      O4     1 C21
CONECT      C29    4 C30  C28  N2   H12
CONECT      C30    4 C29  C31  C32  H13
CONECT      C31    4 C30  H14  H15  H16
CONECT      C21    3 O4   O3   C22
CONECT      C19    4 C12  C20  H17  H50
CONECT      C20    4 C19  H18  H19  H54
CONECT      C18    4 C12  H20  H21  H22
CONECT      O3     2 C14  C21
CONECT      C15    4 C5   H23  H24  H25
CONECT      C16    4 C6   H26  H27  H28
CONECT      C17    4 C10  H29  H30  H31
CONECT      C28    3 N1   C29  O5
CONECT      C26    4 N1   C25  H32  H33
CONECT      C27    4 N1   C23  H34  H35
CONECT      C24    4 C25  C23  H36  H37
CONECT      C25    4 C26  C24  H38  H39
CONECT      C23    4 C27  C24  S    H40
CONECT      C22    4 C21  S    H41  H42
CONECT      O2     2 C11  H43
CONECT      O1     1 C3
CONECT      S      2 C23  C22
CONECT      C1     4 C9   C2   H44  H45
CONECT      C2     4 C3   C1   H46  H47
CONECT      O5     1 C28
CONECT      N2     3 C29  H48  H49
CONECT      C32    4 C30  H51  H52  H53
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C29
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H40    1 C23
CONECT      H41    1 C22
CONECT      H42    1 C22
CONECT      H43    1 O2
CONECT      H44    1 C1
CONECT      H45    1 C1
CONECT      H46    1 C2
CONECT      H47    1 C2
CONECT      H48    1 N2
CONECT      H49    1 N2
CONECT      H51    1 C32
CONECT      H52    1 C32
CONECT      H53    1 C32
CONECT      H50    1 C19
CONECT      H54    1 C20
END   
HET    3LK             94
HETNAM     3LK BC-3205
FORMUL      3LK    C32 H54 N2 O5 S1

RESIDUE   3LL     52
CONECT      C4     3 C5   C3   O7
CONECT      C14    3 C9   C13  H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C9   N11  O7
CONECT      C9     3 C14  C8   C10
CONECT      C10    4 C5   C9   C17  N20
CONECT      C12    3 C13  N11  H3
CONECT      C13    3 C14  C12  C16
CONECT      C3     3 C4   C2   H4
CONECT      C30    4 O31  C23  H5   H6
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C23  H7   H8
CONECT      C23    4 C30  C32  C33  C22
CONECT      C33    4 C23  H9   H10  H11
CONECT      C22    2 C23  C16
CONECT      C16    2 C13  C22
CONECT      N11    2 C8   C12
CONECT      O7     2 C4   C8
CONECT      C17    4 C10  O18  H12  H13
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  N20  N21
CONECT      N20    2 C10  C19
CONECT      N21    3 C19  H14  H15
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C6   C2   C15
CONECT      C15    3 C1   C28  C24
CONECT      C28    3 C15  C27  H17
CONECT      C27    3 C28  C26  H18
CONECT      C26    3 C27  N25  H19
CONECT      N25    2 C26  C24
CONECT      C24    3 C15  N25  F29
CONECT      F29    1 C24
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C3
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C32
CONECT      H8     1 C32
CONECT      H9     1 C33
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N21
CONECT      H15    1 N21
CONECT      H16    1 C2
CONECT      H17    1 C28
CONECT      H18    1 C27
CONECT      H19    1 C26
END   
HET    3LL             52
HETNAM     3LL (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)e
HETNAM   2 3LL thynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-
HETNAM   3 3LL 2'-amine
FORMUL      3LL    C25 H19 F1 N4 O3

RESIDUE   3LM     43
CONECT      C      3 O1   CA   O2
CONECT      N      3 CA   C4A  HN
CONECT      O1     1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     3 CA   CG   HB
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C2A    4 C2   H2A H2A1 H2A2
CONECT      C4A    4 N    C4   H4A H4A1
CONECT      C5A    4 C5   OP4  H5A H5A1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      O2     2 C    H2
CONECT      HN     1 N
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2A    1 C2A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H4A    1 C4A
CONECT     H4A1    1 C4A
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
CONECT      H2     1 O2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    3LM             43
HETNAM     3LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETNAM   2 3LM ridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic 
HETNAM   3 3LM acid
FORMUL      3LM    C13 H19 N2 O7 P1 S1

RESIDUE   3LN     55
CONECT      C4     3 C5   C3   O7
CONECT      C14    3 C9   C13  H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H2
CONECT      C11    3 C8   C12  H3
CONECT      C8     3 C11  C9   O7
CONECT      C9     3 C14  C8   C10
CONECT      C10    4 C5   C9   C17  N20
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C14  C12  O16
CONECT      C3     3 C4   C2   H5
CONECT      C25    3 N26  C15  H6
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  H7
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C15  H8
CONECT      C15    3 C25  C29  C1
CONECT      C1     3 C6   C15  C2
CONECT      C2     3 C3   C1   H9
CONECT      O7     2 C4   C8
CONECT      O16    2 C13  C22
CONECT      C22    4 O16  C23  H10  H11
CONECT      C23    4 C22  C30  C31  C24
CONECT      C30    4 C23  H12  H13  H14
CONECT      C31    4 C23  H15  H16  H17
CONECT      C24    4 C23  H18  H19  H20
CONECT      C17    4 C10  O18  H21  H22
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  N21  N20
CONECT      N21    3 C19  H23  H24
CONECT      N20    2 C10  C19
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C3
CONECT      H6     1 C25
CONECT      H7     1 C27
CONECT      H8     1 C29
CONECT      H9     1 C2
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 N21
CONECT      H24    1 N21
END   
HET    3LN             55
HETNAM     3LN (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[
HETNAM   2 3LN 1,3-oxazole-4,9'-xanthen]-2-amine
FORMUL      3LN    C24 H24 N4 O3

RESIDUE   3LO     52
CONECT      C4     3 C5   C3   O1
CONECT      C14    3 C1   C21  C18
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C8   C10  O1
CONECT      C8     3 C7   C9   C13
CONECT      C9     4 C5   C8   N1   C16
CONECT      C10    3 C11  C7   F1
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C8   C12  H3
CONECT      N1     2 C9   C17
CONECT      N2     3 C17  H5   H4
CONECT      C3     3 C4   C2   H6
CONECT      N3     2 C19  C18
CONECT      C22    4 C23  C15  H7   H8
CONECT      C23    4 C22  O3   H9   H10
CONECT      O3     2 C23  C24
CONECT      C24    4 O3   C25  H11  H12
CONECT      C25    3 C24  C15  H13
CONECT      C15    3 C12  C22  C25
CONECT      F1     1 C10
CONECT      O1     2 C4   C7
CONECT      C16    4 C9   O2   H14  H15
CONECT      O2     2 C16  C17
CONECT      C17    3 N1   N2   O2
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C14  C6   C2
CONECT      C21    3 C14  C20  H17
CONECT      C20    3 C21  C19  H18
CONECT      C19    3 N3   C20  H19
CONECT      C18    3 C14  N3   F2
CONECT      F2     1 C18
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H5     1 N2
CONECT      H6     1 C3
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C2
CONECT      H17    1 C21
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H4     1 N2
END   
HET    3LO             52
HETNAM     3LO (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-flu
HETNAM   2 3LO oropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
FORMUL      3LO    C25 H19 F2 N3 O3

RESIDUE   3LP     57
CONECT      OAB    2 CAW  HAB
CONECT      CAW    4 OAB  CAO  CAP  HAW
CONECT      CAO    4 CAW  NAQ HAO1 HAO2
CONECT      NAQ    3 CAO  CAX  HAQ
CONECT      CAX    4 NAQ  CAN  CAM  HAX
CONECT      CAN    4 CAX  CAJ HAN1 HAN2
CONECT      CAJ    4 CAN  CAF HAJ1 HAJ2
CONECT      CAF    4 CAJ  CAI HAF1 HAF2
CONECT      CAI    4 CAF  CAM HAI1 HAI2
CONECT      CAM    4 CAX  CAI HAM1 HAM2
CONECT      CAP    4 CAW  NAY HAP1 HAP2
CONECT      NAY    3 CAP  CAV  CAT
CONECT      CAV    3 NAY  CAD  CAU
CONECT      CAD    3 CAV  CAC  HAD
CONECT      CAC    3 CAD  CAR  HAC
CONECT      CAR    3 CAC  CAA  CAE
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAE    3 CAR  CAU  HAE
CONECT      CAU    3 CAV  CAE  CAS
CONECT      CAS    3 CAU  CAT  CAK
CONECT      CAT    3 NAY  CAS  CAL
CONECT      CAK    4 CAS  CAG HAK1 HAK2
CONECT      CAG    4 CAK  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAL HAH1 HAH2
CONECT      CAL    4 CAT  CAH HAL1 HAL2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAW    1 CAW
CONECT      HAB    1 OAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAQ    1 NAQ
CONECT      HAX    1 CAX
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
END   
HET    3LP             57
HETNAM     3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL
HETNAM   2 3LP -9(2H)-YL)PROPAN-2-OL
FORMUL      3LP    C22 H32 N2 O1

RESIDUE   3LQ     47
CONECT      C00    3 C01  C05  H1
CONECT      C01    3 C00  C02  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      O0A    2 C04  CAH
CONECT      O0B    2 C05  C0D
CONECT      C0D    4 O0B  C0E  H5   H6
CONECT      C0E    4 C0D  N0H  H7   H8
CONECT      N0H    3 C0E  C0K  C0P
CONECT      C0K    3 N0H  N0M  O0Q
CONECT      N0M    3 C0K  C0N  H9
CONECT      C0N    3 N0M  C0O  O0S
CONECT      C0O    3 C0N  C0P  H10
CONECT      C0P    3 N0H  C0O  H11
CONECT      O0Q    1 C0K
CONECT      O0S    1 C0N
CONECT      CAH    3 O0A  CAI  CAM
CONECT      CAI    3 CAH  CAY  CAJ
CONECT      CAY    3 CAI  CAZ  H12
CONECT      CAZ    3 CAY  CBA  H13
CONECT      CBA    3 CAZ  CBC  CBB
CONECT      CBC    2 CBA  NBD
CONECT      NBD    1 CBC
CONECT      CBB    3 CBA  CAJ  H14
CONECT      CAJ    3 CAI  CBB  CAK
CONECT      CAK    3 CAJ  CAL  H15
CONECT      CAL    3 CAK  CAM  H16
CONECT      CAM    3 CAH  CAL  H17
CONECT      H1     1 C00
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C0D
CONECT      H6     1 C0D
CONECT      H7     1 C0E
CONECT      H8     1 C0E
CONECT      H9     1 N0M
CONECT      H10    1 C0O
CONECT      H11    1 C0P
CONECT      H12    1 CAY
CONECT      H13    1 CAZ
CONECT      H14    1 CBB
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
END   
HET    3LQ             47
HETNAM     3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy
HETNAM   2 3LQ ]phenoxy}naphthalene-2-carbonitrile
FORMUL      3LQ    C23 H17 N3 O4

RESIDUE   3LR     23
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O5     2 C5   HO5
CONECT     HO1A    1 O1A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO5    1 O5
END   
HET    3LR             23
HETSYN     3LR 3-deoxy-L-rhamnonic acid
HETNAM     3LR 3,6-dideoxy-L-arabino-hexonic acid
FORMUL      3LR    C6 H12 O5

RESIDUE   3LS     55
CONECT      OAA    1 CBJ
CONECT      CAF    3 CAG  CAX  SAE
CONECT      CAG    3 CAF  CAY  SAH
CONECT      CAI    3 CAJ  CAZ  SAH
CONECT      CAJ    3 CAI  CBA  SAK
CONECT      CAL    3 CAM  CBB  SAK
CONECT      CAM    3 CAL  SAN  CBC
CONECT      CAO    3 CAP  SAN  CBD
CONECT      CAR    3 CAS  SAQ  CBF
CONECT      CAS    3 CAR  OAT  OBG
CONECT      OAU    1 CBL
CONECT      CAW    3 CAX  CAD  HAW
CONECT      CAX    3 CAF  CAW  HAX
CONECT      CAY    3 CAG  CAZ  HAY
CONECT      CAZ    3 CAI  CAY  CBH
CONECT      CBA    3 CAJ  CBB  HBA
CONECT      CBB    3 CAL  CBA  HBB
CONECT      CBH    4 CAZ  CBJ  HBH  HBI
CONECT      CBI    4 CBL  CBC  HBK  HBJ
CONECT      CBL    3 OAU  CBI  OBM
CONECT      CAC    3 CAD  OAB  OAV
CONECT      CAD    3 CAW  CAC  SAE
CONECT      CAP    3 CAO  SAQ  CBE
CONECT      OAB    1 CAC
CONECT      OAT    1 CAS
CONECT      OAV    2 CAC  H1
CONECT      SAE    2 CAF  CAD
CONECT      SAH    2 CAG  CAI
CONECT      SAK    2 CAJ  CAL
CONECT      SAN    2 CAM  CAO
CONECT      SAQ    2 CAR  CAP
CONECT      CBC    3 CAM  CBI  CBD
CONECT      CBD    3 CAO  CBC  HBD
CONECT      CBE    3 CAP  CBF  HBE
CONECT      CBF    3 CAR  CBE  HBF
CONECT      CBJ    3 OAA  CBH  OBK
CONECT      OBG    2 CAS  H2
CONECT      OBK    2 CBJ  H3
CONECT      OBM    2 CBL  H4
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBH    1 CBH
CONECT      HBI    1 CBH
CONECT      HBK    1 CBI
CONECT      HBJ    1 CBI
CONECT      H1     1 OAV
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      H2     1 OBG
CONECT      H3     1 OBK
CONECT      H4     1 OBM
END   
HET    3LS             55
HETNAM     3LS 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2'
HETNAM   2 3LS '''-quinquethiophene-5,5''''-dicarboxylic acid
FORMUL      3LS    C26 H16 O8 S5

RESIDUE   3LT     66
CONECT      CAA    4 CAJ  OAB  OAC  H1
CONECT      CAJ    4 CAA  CAI  NAK  H2
CONECT      CAI    4 CAJ  CAG  OAO  H3
CONECT      CAG    4 CAI  CAD  OAH  H4
CONECT      CAD    4 CAG  CAE  OAC  H5
CONECT      CAE    4 CAD  OAF  H6   H7
CONECT      CAL    3 CAN  OAM  NAK
CONECT      CAN    4 CAL  H8   H9   H10
CONECT      CAP    4 CAR  CAQ  OAO  H11
CONECT      CAR    3 CAP  OAS  NAT
CONECT      CAQ    4 CAP  H12  H13  H14
CONECT      OAB    2 CAA  H15
CONECT      OAO    2 CAI  CAP
CONECT      OAH    2 CAG  H16
CONECT      OAC    2 CAA  CAD
CONECT      OAF    2 CAE  H17
CONECT      OAM    1 CAL
CONECT      OAS    1 CAR
CONECT      NAK    3 CAJ  CAL  H18
CONECT      NAT    3 CAR  CAU  H19
CONECT      CAU    4 NAT  CAW  CAV  H20
CONECT      CAW    3 CAU  OAX  N
CONECT      CAV    4 CAU  H22  H23  H24
CONECT      OAX    1 CAW
CONECT      C      3 O    NBH  CA
CONECT      N      3 CAW  CA   H26
CONECT      O      1 C
CONECT      NBH    3 C    H28  H29
CONECT      CA     4 C    N    CB   H30
CONECT      CB     4 CA   CG   H31  H32
CONECT      CD     3 CG   OE2  OE1
CONECT      CG     4 CB   CD   H33  H34
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H35
CONECT      H1     1 CAA
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAG
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 OAB
CONECT      H16    1 OAH
CONECT      H17    1 OAF
CONECT      H18    1 NAK
CONECT      H19    1 NAT
CONECT      H20    1 CAU
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H26    1 N
CONECT      H28    1 NBH
CONECT      H29    1 NBH
CONECT      H30    1 CA
CONECT      H31    1 CB
CONECT      H32    1 CB
CONECT      H33    1 CG
CONECT      H34    1 CG
CONECT      H35    1 OE1
END   
HET    3LT             66
HETNAM     3LT (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-
HETNAM   2 3LT 2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropano
HETNAM   3 3LT yl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pent
HETNAM   4 3LT anoic acid
FORMUL      3LT    C19 H32 N4 O11

RESIDUE   3LU     56
CONECT      S1     4 C5   O1   O2   O3
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C12  H3
CONECT      C4     3 C5   C11  C12
CONECT      C5     4 S1   C4   C6   H4
CONECT      C6     3 C5   N1   O4
CONECT      C7     4 N3   S2   C13  H5
CONECT      C8     3 O7   O8   C15
CONECT      C9     4 C10  S2   H6   H7
CONECT      C10    3 C9   C15  C16
CONECT      C11    3 C1   C4   H9
CONECT      N1     3 C6   C13  H10
CONECT      O1     2 S1   H8
CONECT      N3     3 C7   C15  H22
CONECT      O2     1 S1
CONECT      S2     2 C7   C9
CONECT      O3     1 S1
CONECT      O4     1 C6
CONECT      C12    3 C3   C4   H11
CONECT      O5     2 C14  H12
CONECT      O6     1 C14
CONECT      O7     1 C8
CONECT      O8     2 C8   H13
CONECT      C13    4 C7   N1   C14  H14
CONECT      C14    3 O5   O6   C13
CONECT      C15    3 C8   C10  N3
CONECT      C16    4 C10  H15  N2   H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H9     1 C11
CONECT      H10    1 N1
CONECT      H11    1 C12
CONECT      H12    1 O5
CONECT      H13    1 O8
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      N2     3 C16  C19  C22
CONECT      H17    1 C16
CONECT      H8     1 O1
CONECT      C19    3 N2   C17  H16
CONECT      C17    3 C19  C20  H18
CONECT      C20    3 C17  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 N2   C21  H21
CONECT      H16    1 C19
CONECT      H18    1 C17
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 N3
END   
HET    3LU             56
HETSYN     3LU Cefsulodin, bound form
HETNAM     3LU 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulf
HETNAM   2 3LU oacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}m
HETNAM   3 3LU ethyl)pyr idinium
FORMUL      3LU    C21 H22 N3 O8 S2 1+

RESIDUE   3LV     57
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   C15  C18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C4   N8   H8   H8A
CONECT      N8     3 C8   C9   C12
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 N8   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 N5   O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N5   C17  C19  C20
CONECT      C19    4 C18  O19  H19 H19A
CONECT      O19    2 C19 HO19
CONECT      C20    4 C18  O20  H20 H20A
CONECT      O20    2 C20 HO20
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO19    1 O19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO20    1 O20
END   
HET    3LV             57
HETNAM     3LV 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dip
HETNAM   2 3LV ropylamino)methyl]benzoic acid
FORMUL      3LV    C20 H30 N2 O5

RESIDUE   3LW     39
CONECT      S      2 C1   C12
CONECT      BR     1 C1
CONECT      C1     3 S    BR   C2
CONECT      C2     3 C1   C3   H2
CONECT      N2     4 C5   C10  HN2 HN2A
CONECT      C3     3 C2   C12  H3
CONECT      C5     4 N2   C12  H5   H5A
CONECT      C10    4 N2   C61  C62  C63
CONECT      C12    3 S    C3   C5
CONECT      C61    4 C10  C71  H61 H61A
CONECT      C62    4 C10  C72  H62 H62A
CONECT      C63    4 C10  C73  H63 H63A
CONECT      C71    4 C61  C81  C83  H71
CONECT      C72    4 C62  C81  C82  H72
CONECT      C73    4 C63  C82  C83  H73
CONECT      C81    4 C71  C72  H81 H81A
CONECT      C82    4 C72  C73  H82 H82A
CONECT      C83    4 C71  C73  H83 H83A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C61
CONECT      H81    1 C81
CONECT      H62    1 C62
CONECT      H82    1 C82
CONECT      HN2    1 N2
CONECT      H63    1 C63
CONECT      H83    1 C83
CONECT      H5A    1 C5
CONECT     H61A    1 C61
CONECT     H62A    1 C62
CONECT     H63A    1 C63
CONECT      H71    1 C71
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT     H81A    1 C81
CONECT     H82A    1 C82
CONECT     H83A    1 C83
CONECT     HN2A    1 N2
END   
HET    3LW             39
HETNAM     3LW (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3
HETNAM   2 3LW .1.1~3,7~]decan-1-aminium
FORMUL      3LW    C15 H21 Br1 N1 S1 1+

RESIDUE   3LX     40
CONECT      C1     3 S1   C2   H1
CONECT      S1     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C13
END   
HET    3LX             40
HETNAM     3LX tridecanethial
FORMUL      3LX    C13 H26 S1

RESIDUE   3LZ     46
CONECT      C18    3 C17  C19  H1
CONECT      N5     2 C6   C4
CONECT      C14    3 C13  C15  H2
CONECT      C13    3 C14  C12  H3
CONECT      C12    3 C13  C11  H4
CONECT      C17    3 C18  C9   H5
CONECT      C15    3 C14  N16  H6
CONECT      C11    3 C12  S10  N16
CONECT      C22    4 C21  C23  H7   H8
CONECT      C6     3 N5   C1   H9
CONECT      C1     3 C6   C2   S10
CONECT      C4     3 N5   C3   N7
CONECT      C19    3 C18  N20  H10
CONECT      C21    3 C22  C9   N20
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   O8
CONECT      N7     3 C4   C24  H12
CONECT      O8     2 C3   C9
CONECT      C9     3 C17  C21  O8
CONECT      S10    2 C11  C1
CONECT      N16    2 C15  C11
CONECT      N20    2 C19  C21
CONECT      C23    4 C22  H13  H14  H15
CONECT      C24    3 N7   O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H16
CONECT      C27    4 N26  H17  H18  H19
CONECT      H1     1 C18
CONECT      H2     1 C14
CONECT      H3     1 C13
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 C15
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C6
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 N7
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 N26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
END   
HET    3LZ             46
HETNAM     3LZ 1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl
HETNAM   2 3LZ )pyridin-2-yl}-3-methylurea
FORMUL      3LZ    C19 H19 N5 O2 S1

RESIDUE   3M0     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  OAD  CAK
CONECT      OAD    2 CAH  H1
CONECT      CAK    3 CAH  CAG  CAJ
CONECT      CAG    3 CAK  CAE  H2
CONECT      CAE    3 CAG  CAF  H3
CONECT      CAF    3 CAE  CAI  H4
CONECT      CAI    3 CAF  CAA  CAJ
CONECT      CAA    4 CAI  H5   H6   H7
CONECT      CAJ    3 CAK  CAI  NAB
CONECT      NAB    3 CAJ  H8   H9
CONECT      H1     1 OAD
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 NAB
CONECT      H9     1 NAB
END   
HET    3M0             20
HETSYN     3M0 3-methylanthranilate
HETNAM     3M0 2-azanyl-3-methyl-benzoic acid
FORMUL      3M0    C8 H9 N1 O2

RESIDUE   3M1     28
CONECT      OAA    1 CAM
CONECT      OAB    1 NAT
CONECT      OAC    2 CAN HOAC
CONECT      OAD    2 CAP HOAD
CONECT      OAE    1 NAT
CONECT      FAF    1 CAO
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAK    3 CAN  CAQ  HAK
CONECT      CAL    3 CAQ  CAS  HAL
CONECT      CAM    3 OAA  CAQ  CAR
CONECT      CAN    3 OAC  CAK  CAP
CONECT      CAO    3 FAF  CAI  CAR
CONECT      CAP    3 OAD  CAN  CAS
CONECT      CAQ    3 CAK  CAL  CAM
CONECT      CAR    3 CAJ  CAM  CAO
CONECT      CAS    3 CAL  CAP  NAT
CONECT      NAT    3 OAB  OAE  CAS
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    3M1             28
HETNAM     3M1 (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
FORMUL      3M1    C13 H8 F1 N1 O5

RESIDUE   3M2     27
CONECT      CAA    4 NAR  HAA HAAA HAAB
CONECT      NAB    3 CAO HNAB HNAA
CONECT      OAC    1 CAP
CONECT      OAD    2 CAK HOAD
CONECT     BRAE    1 CAM
CONECT     BRAF    1 CAN
CONECT      CAG    3 CAL  CAQ  HAG
CONECT      CAH    3 CAL  CAM  HAH
CONECT      CAI    3 CAL  CAN  HAI
CONECT      NAJ    2 CAO  CAP
CONECT      CAK    3 OAD  CAM  CAN
CONECT      CAL    3 CAG  CAH  CAI
CONECT      CAM    3BRAE  CAH  CAK
CONECT      CAN    3BRAF  CAI  CAK
CONECT      CAO    3 NAB  NAJ  NAR
CONECT      CAP    3 OAC  NAJ  CAQ
CONECT      CAQ    3 CAG  CAP  NAR
CONECT      NAR    3 CAA  CAO  CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    3M2             27
HETNAM     3M2 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-met
HETNAM   2 3M2 hyl-1,5-dihydro-4H-imidazol-4-one
FORMUL      3M2    C11 H9 Br2 N3 O2

RESIDUE   3M3     35
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 CAP  HAB HABA HABB
CONECT      FAC    1 CAN
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  OAM  HAI HAIA
CONECT      CAJ    4 CAH  CAR  HAJ HAJA
CONECT      NAK    3 NAL  CAO HNAK
CONECT      NAL    2 NAK  CAP
CONECT      OAM    2 CAI  CAQ
CONECT      CAN    3 FAC  CAF  CAQ
CONECT      CAO    3 CAA  NAK  CAR
CONECT      CAP    3 CAB  NAL  CAR
CONECT      CAQ    3 CAG  OAM  CAN
CONECT      CAR    3 CAJ  CAO  CAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
END   
HET    3M3             35
HETNAM     3M3 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
FORMUL      3M3    C14 H17 F1 N2 O1

RESIDUE   3M4     33
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAB    3 CAC  CAF  HAB
CONECT      CAC    3 CAB  CAG  HAC
CONECT      CAD    3 CAH  NAK  HAD
CONECT      CAE    3 CAI  NAK  HAE
CONECT      CAF    3 CAB  CAQ  HAF
CONECT      CAG    3 CAC  CAS  HAG
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAJ    4 CAA  OAN  HAJ HAJA
CONECT      NAK    2 CAD  CAE
CONECT      NAL    2 OAO  CAR
CONECT      NAM    2 CAR  CAT
CONECT      OAN    2 CAJ  CAQ
CONECT      OAO    2 NAL  CAT
CONECT      CAP    3 CAH  CAI  CAR
CONECT      CAQ    3 CAF  OAN  CAS
CONECT      CAR    3 NAL  NAM  CAP
CONECT      CAS    3 CAG  CAQ  CAT
CONECT      CAT    3 NAM  OAO  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    3M4             33
HETNAM     3M4 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
FORMUL      3M4    C15 H13 N3 O2

RESIDUE   3M5     42
CONECT      CA     4 CB   C    N    H1
CONECT      CB     4 CA   CAB  H2   H3
CONECT      C      3 CA   O    OAC
CONECT      O      1 C
CONECT      OAC    2 C    CAB
CONECT      CAB    4 CB   OAC  H4   H5
CONECT      N      3 CA   CAG  H6
CONECT      CAG    3 N    OAL  CAH
CONECT      OAL    1 CAG
CONECT      CAH    4 CAG  CAI  H7   H8
CONECT      CAI    3 CAH  OAM  CAJ
CONECT      OAM    1 CAI
CONECT      CAJ    4 CAI  CAN  H9   H10
CONECT      CAN    4 CAJ  CAO  H11  H12
CONECT      CAO    4 CAN  CAP  H13  H14
CONECT      CAP    4 CAO  CAQ  H15  H16
CONECT      CAQ    4 CAP  CAR  H17  H18
CONECT      CAR    4 CAQ  CAS  H19  H20
CONECT      CAS    4 CAR  H21  H22  H23
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 N
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAS
END   
HET    3M5             42
HETSYN     3M5 N-(3-Oxodecanoyl)-L-homoserine lactone
HETNAM     3M5 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
FORMUL      3M5    C14 H23 N1 O4

RESIDUE   3M6     76
CONECT      C11    3 N09  O12  N13
CONECT      C14    3 C15  N13  C19
CONECT      C15    3 C14  C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C25    3 C26  O24  C41
CONECT      C26    3 C25  N27  C38
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  N03  C44  H6
CONECT      N03    3 C02  C04  C42
CONECT      C04    4 N03  C05  H7   H8
CONECT      C05    4 C04  C06  C07  H9
CONECT      C06    4 C05  H10  H11  H12
CONECT      C07    4 C05  C08  O24  H13
CONECT      C08    4 C07  N09  H14  H15
CONECT      N09    3 C11  C08  C10
CONECT      C10    4 N09  H16  H17  H18
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H19
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C14  C18  H21
CONECT      C20    4 C17  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      O24    2 C25  C07
CONECT      N27    3 C26  S28  H22
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    3 S28  C32  C37
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C33  F35  C36
CONECT      F35    1 C34
CONECT      C36    3 C34  C37  H25
CONECT      C37    3 C31  C36  H26
CONECT      C38    3 C26  C39  H27
CONECT      C39    3 C38  C40  H28
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C25  C40  C42
CONECT      C42    3 N03  C41  O43
CONECT      O43    1 C42
CONECT      C44    3 C02  O45  O46
CONECT      O45    2 C44  H30
CONECT      O46    1 C44
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N13
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 N27
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C40
CONECT      H30    1 O45
END   
HET    3M6             76
HETNAM     3M6 (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-
HETNAM   2 3M6 methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}
HETNAM   3 3M6 amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6
HETNAM   4 3M6 H)-yl]propanoic acid
FORMUL      3M6    C30 H30 F4 N4 O7 S1

RESIDUE   3M7     98
CONECT      C11    3 C10  C07  O12
CONECT      C10    3 C11  N09 H101
CONECT      C13    4 O12 H131 H132 H133
CONECT      C01    3 C02  C07 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  CL1  C05
CONECT      CL1    1 C03
CONECT      C05    3 C03  C06 H051
CONECT      C06    3 C05  C07  C08
CONECT      C07    3 C11  C01  C06
CONECT      C08    3 C06  N09  O14
CONECT      N09    2 C10  C08
CONECT      O12    2 C11  C13
CONECT      O14    2 C08  C15
CONECT      C15    4 O14  C16  C17 H151
CONECT      C16    4 C15  N22 H161 H162
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  C19  N22 H181
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C43 H211
CONECT      N22    3 C16  C18  C23
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  N26  C34 H251
CONECT      N26    3 C25  C27 H261
CONECT      C27    3 N26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C30    4 O29  C31  C32  C33
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C30 H331 H332 H333
CONECT      C34    4 C25  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    4 C40  C42  C43 H411
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N21  C41  C42  C44
CONECT      C44    3 C43  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C44  S47 H461
CONECT      S47    4 N46  O48  O49  C50
CONECT      O48    1 S47
CONECT      O49    1 S47
CONECT      C50    4 S47  C51  C52 H501
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C50  C51 H521 H522
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H211    1 N21
CONECT     H251    1 C25
CONECT     H261    1 N26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H461    1 N46
CONECT     H501    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
END   
HET    3M7             98
HETNAM     3M7 tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-
HETNAM   2 3M7 4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfon
HETNAM   3 3M7 yl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,1
HETNAM   4 3M7 4a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1
HETNAM   5 3M7 ,4]diazacyclopentadecin-6-yl}carbamate
FORMUL      3M7    C36 H46 Cl N5 O9 S

RESIDUE   3M8     25
CONECT      OAQ    2 SAN  H8
CONECT      SAN    4 OAQ  OAO  OAP  CAM
CONECT      OAO    1 SAN
CONECT      OAP    1 SAN
CONECT      CAM    4 SAN  CAL  H1   H2
CONECT      CAL    4 CAM  SAK  H3   H4
CONECT      SAK    2 CAL  CAB
CONECT      CAB    3 SAK  CAC  CAA
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAD    3 CAC  OAI  CAE
CONECT      OAI    2 CAD  H6
CONECT      CAE    3 CAD  CAF  H7
CONECT      CAF    3 CAE  FAH  CAA
CONECT      FAH    1 CAF
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAG    2 CAA  NAJ
CONECT      NAJ    1 CAG
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAC
CONECT      H6     1 OAI
CONECT      H7     1 CAE
CONECT      H8     1 OAQ
END   
HET    3M8             25
HETNAM     3M8 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesul
HETNAM   2 3M8 fonic acid
FORMUL      3M8    C9 H8 F1 N1 O4 S2

RESIDUE   3M9     55
CONECT      C01    4 N02  C03  C04  H1
CONECT      N02    3 C01  C09  N12
CONECT      C09    3 N02  C10  C23
CONECT      C10    3 C09  N11  H2
CONECT      N11    2 C10  N12
CONECT      N12    2 N02  N11
CONECT      C23    4 C09  N24  H3   H4
CONECT      N24    3 C23  C25  H5
CONECT      C25    3 N24  C26  O27
CONECT      C26    3 C25  C28  C32
CONECT      O27    1 C25
CONECT      C28    3 C26  C29  H6
CONECT      C29    3 C28  C30  H7
CONECT      C30    3 C29  C31  F33
CONECT      C31    3 C30  C32  H8
CONECT      C32    3 C26  C31  H9
CONECT      F33    1 C30
CONECT      C03    4 C01  C13  H10  H11
CONECT      C13    3 C03  C14  C18
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      C19    3 C15  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C16  C21  H18
CONECT      C04    4 C01  C05  H19  H20
CONECT      C05    3 C04  N06  O07
CONECT      N06    3 C05  O08  H21
CONECT      O07    1 C05
CONECT      O08    2 N06  H22
CONECT      H1     1 C01
CONECT      H2     1 C10
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 N24
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C31
CONECT      H9     1 C32
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 N06
CONECT      H22    1 O08
END   
HET    3M9             55
HETNAM     3M9 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-y
HETNAM   2 3M9 l)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzam
HETNAM   3 3M9 ide
FORMUL      3M9    C24 H22 F1 N5 O3

RESIDUE   3MA     19
CONECT      N9     3 C4   C8   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   CN3  C2
CONECT      CN3    4 N3   H31  H32  H33
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HN9    1 N9
CONECT      H31    1 CN3
CONECT      H32    1 CN3
CONECT      H33    1 CN3
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    3MA             19
HETNAM     3MA 6-AMINO-3-METHYLPURINE
FORMUL      3MA    C6 H8 N5 1+

RESIDUE   3MB     20
CONECT      C3     3 O3   C2   C4
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    C6
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    3MB             20
HETNAM     3MB 3-METHOXYBENZAMIDE
FORMUL      3MB    C8 H9 N1 O2

RESIDUE   3MC     17
CONECT      N3     3 CN3  C2   C4
CONECT      CN3    4 N3   H31  H32  H33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H31    1 CN3
CONECT      H32    1 CN3
CONECT      H33    1 CN3
CONECT      HN1    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    3MC             17
HETNAM     3MC 3-METHYLCYTOSINE
FORMUL      3MC    C5 H8 N3 O1 1+

RESIDUE   3MD     19
CONECT      N      3 CA   H    H2
CONECT      CB     4 CG   CA   CB1  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB1    4 CB  HB11 HB12 HB13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HD2    1 OD2
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HXT    1 OXT
END   
HET    3MD             19
HETNAM     3MD 2S,3S-3-METHYLASPARTIC ACID
FORMUL      3MD    C5 H9 N1 O4

RESIDUE   3ME     58
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  CE'
CONECT      CE'    4 OD'  CF' HE'1 HE'2
CONECT      CF'    4 CE'  NG' HF'1 HF'2
CONECT      NG'    3 CF'  CI'  CJ'
CONECT      CI'    4 NG' HI'1 HI'2 HI'3
CONECT      CJ'    4 NG' HJ'1 HJ'2 HJ'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      HO2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HC6    1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT     HI'1    1 CI'
CONECT     HI'2    1 CI'
CONECT     HI'3    1 CI'
CONECT     HJ'1    1 CJ'
CONECT     HJ'2    1 CJ'
CONECT     HJ'3    1 CJ'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      OXT    2 P    HXT
xxCONECT      HXT    1 OXT
END   
HET    3ME             58
HETNAM     3ME 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine
HETNAM   2 3ME  5'-(dihydrogen phosphate)
FORMUL      3ME    C16 H28 N3 O10 P1

RESIDUE   3MF     27
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   C7
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    3MF             27
HETNAM     3MF 3-O-METHYLFRUCTOSE IN LINEAR FORM
FORMUL      3MF    C7 H14 O6

RESIDUE   3MG     27
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    3MG             27
HETSYN     3MG 3-O-methyl-beta-D-glucose; 3-O-methyl-D-glucose; 3-O-me
HETSYN   2 3MG thyl-glucose
HETNAM     3MG 3-O-methyl-beta-D-glucopyranose
FORMUL      3MG    C7 H14 O6

RESIDUE   3MH     16
CONECT      S1     1 C1
CONECT      C1     3 S1   C2   N1
CONECT      C2     3 C1   C6   C3
CONECT      C6     4 C2   H1   H2   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   N1   H6
CONECT      N1     3 C1   C5   O1
CONECT      O1     2 N1   H7
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 O1
END   
HET    3MH             16
HETNAM     3MH 1-hydroxy-3-methylpyridine-2(1H)-thione
FORMUL      3MH    C6 H7 N1 O1 S1

RESIDUE   3MI     27
CONECT      OAA    2 CAM HOAA
CONECT      OAB    1 CAM
CONECT      CAE    3 CAF  CAP  HAE
CONECT      CAF    3 CAE  CAS  HAF
CONECT      CAG    3 CAN  CAO  HAG
CONECT      CAH    3 CAN  CAQ  HAH
CONECT      CAI    3 CAO  CAQ  HAI
CONECT      CAJ    3 CAP  CAT  HAJ
CONECT      NAK    2 CAR  CAS
CONECT      OAL    2 CAR  CAT
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAG  CAH  CLC
CONECT      CAO    3 CAG  CAI  CLD
CONECT      CAP    3 CAE  CAJ  CAM
CONECT      CAQ    3 CAH  CAI  CAR
CONECT      CAR    3 NAK  OAL  CAQ
CONECT      CAS    3 CAF  NAK  CAT
CONECT      CAT    3 CAJ  OAL  CAS
CONECT      CLC    1 CAN
CONECT      CLD    1 CAO
CONECT     HOAA    1 OAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    3MI             27
HETSYN     3MI Tafamidis
HETNAM     3MI 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic aci
HETNAM   2 3MI d
FORMUL      3MI    C14 H7 Cl2 N1 O3

RESIDUE   3MJ     50
CONECT      C7     3 C6   C2   H1
CONECT      C5     3 C6   C4   O9
CONECT      C6     3 C7   C5   O10
CONECT      C4     3 C5   C3   O8
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   C11  O22
CONECT      C11    4 C1   C12  H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      O8     2 C4   H17
CONECT      O9     2 C5   H18
CONECT      O10    2 C6   H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C19  C21  H24  H25
CONECT      C21    4 C20  H26  H27  H28
CONECT      O22    1 C1
CONECT      H1     1 C7
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 O8
CONECT      H18    1 O9
CONECT      H19    1 O10
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C21
END   
HET    3MJ             50
HETNAM     3MJ 1-(3,4,5-trihydroxyphenyl)dodecan-1-one
FORMUL      3MJ    C18 H28 O4

RESIDUE   3MK     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    3MK             24
HETSYN     3MK beta-L-altrose; L-altrose; altrose
HETNAM     3MK beta-L-altropyranose
FORMUL      3MK    C6 H12 O6

RESIDUE   3ML     19
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAI    3 CAA  CAE  CAK
CONECT      CAE    3 CAI  CAJ  HAE
CONECT      CAJ    3 CAE  OAC  OAG
CONECT      OAC    1 CAJ
CONECT      OAG    2 CAJ  CAK
CONECT      CAK    4 CAI  OAG  CAF  HAK
CONECT      CAF    4 CAK  CAH  HAF HAFA
CONECT      CAH    3 CAF  OAD  OAB
CONECT      OAD    1 CAH
CONECT      OAB    2 CAH HOAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HOAB    1 OAB
END   
HET    3ML             19
HETSYN     3ML 3-methylmuconolactone
HETNAM     3ML [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
FORMUL      3ML    C7 H8 O4

RESIDUE   3MM     30
CONECT      CAA    4 SAI H1AA H2AA H3AA
CONECT      SAI    2 CAA  CAG
CONECT      CAG    4 SAI  CAH H1AG H2AG
CONECT      CAH    4 CAG  CAK H1AH H2AH
CONECT      CAK    4 CAH  CAJ  NAL  HAK
CONECT      CAJ    3 CAK  OAF  OXT
CONECT      OAF    1 CAJ
CONECT      NAL    4 CAK  CAB  CAC  CAD
CONECT      CAB    4 NAL H1AB H2AB H3AB
CONECT      CAC    4 NAL H1AC H2AC H3AC
CONECT      CAD    4 NAL H1AD H2AD H3AD
CONECT      OXT    2 CAJ HOXT
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AG    1 CAG
CONECT     H2AG    1 CAG
CONECT     H1AH    1 CAH
CONECT     H2AH    1 CAH
CONECT      HAK    1 CAK
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     HOXT    1 OXT
END   
HET    3MM             30
HETSYN     3MM N,N,N-TRIMETHYL-L-METHIONINE
HETNAM     3MM (1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN
HETNAM   2 3MM -1-AMINIUM
FORMUL      3MM    C8 H18 N1 O2 S1 1+

RESIDUE   3MN     60
CONECT      C2     4 N4   C1  H21A  H22
CONECT      N4     3 C2   C29  C21
CONECT      C29    3 N4   N5   H29
CONECT      C21    3 N4   C30  H21
CONECT      C30    3 C21  N5   H30
CONECT      N5     2 C29  C30
CONECT      C1     4 C2   C16  H11 H12A
CONECT      C16    4 C1   N1  H161 H162
CONECT      C18    3 N2   N1   O1
CONECT      N2     3 C18  C14  C11
CONECT      C14    4 N2   C4   C25  C28
CONECT      C4     3 C14  N1   O2
CONECT      N1     3 C16  C18  C4
CONECT      O1     1 C18
CONECT      O2     1 C4
CONECT      C11    4 N2   C19 H111 H112
CONECT      C19    3 C11  C12  C6
CONECT      C12    3 C19  C15  H12
CONECT      C15    3 C12  C23  C7
CONECT      C23    3 C15  C5   H23
CONECT      C5     3 C23  C6   H5
CONECT      C6     3 C19  C5   H6
CONECT      C7     2 C15  N3
CONECT      N3     1 C7
CONECT      C20    3 C13  C26  H20
CONECT      C13    3 C20  C17  H13
CONECT      C17    3 C13  C24  C27
CONECT      C24    3 C17  C25  C10
CONECT      C25    3 C14  C24  C26
CONECT      C26    3 C20  C25  H26
CONECT      C27    3 C17  C8   H27
CONECT      C8     3 C27  C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C24  C9   H10
CONECT      C28    4 C14 H281 H282 H283
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H29    1 C29
CONECT      H21    1 C21
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    3MN             60
HETNAM     3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTH
HETNAM   2 3MN YL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE
FORMUL      3MN    C28 H25 N5 O2

RESIDUE   3MO     14
CONECT      N2     3 C1   C3   C7
CONECT      C4     4 O5   C3   H41  H42
CONECT      O6     1 C1
CONECT      C1     3 N2   O6   O5
CONECT      O5     2 C4   C1
CONECT      C3     4 N2   C4   H31  H32
CONECT      C7     4 N2   H71  H72  H73
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    3MO             14
HETSYN     3MO 3-METHYL-2-OXAZOLIDINONE
HETNAM     3MO 3-METHYL-1,3-OXAZOLIDIN-2-ONE
FORMUL      3MO    C4 H7 N1 O2

RESIDUE   3MP     14
CONECT      CB     4 CG   HB1  HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  NE2  HZ
CONECT      NE2    2 CD2  CZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
END   
HET    3MP             14
HETNAM     3MP 3-METHYLPYRIDINE
FORMUL      3MP    C6 H7 N1

RESIDUE   3MQ     19
CONECT      C10    3 S09  C11  H10
CONECT      C01    3 C02  O05  C08
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  N04  C06
CONECT      N04    2 C03  O05
CONECT      O05    2 C01  N04
CONECT      C06    4 C03  O07  H06 H06A
CONECT      O07    2 C06 HO07
CONECT      C08    3 C01  S09  C12
CONECT      S09    2 C10  C08
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C08  C11  H12
CONECT      H10    1 C10
CONECT      H02    1 C02
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HO07    1 O07
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    3MQ             19
HETNAM     3MQ (5-thiophen-2-ylisoxazol-3-yl)methanol
FORMUL      3MQ    C8 H7 N1 O2 S1

RESIDUE   3MR     79
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C33
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C9   N15  H7
CONECT      C9     4 C7   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N15    3 C7   C16  C31
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C29
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O20  C27
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C19  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C17  C28  N30
CONECT      N30    2 C29  C31
CONECT      C31    3 N15  N30  N32
CONECT      N32    3 C31 H321 H322
CONECT      C33    4 N2   C34  C38  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C33  C37 H381 H382
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    3MR             79
HETNAM     3MR (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYC
HETNAM   2 3MR LOHEXYL-N-METHYLBUTANAMIDE
FORMUL      3MR    C31 H42 N4 O2

RESIDUE   3MS     56
CONECT      C4     3 C10  C1   H4
CONECT      C5     3 C8   C9   H5
CONECT      C6     3 N22  C1   H6
CONECT      C7     3 C9   N21  C2
CONECT      C8     3 C5   N25  C3
CONECT      C10    3 C4   C11  N22
CONECT      C13    3 N23  N21  C12
CONECT      C15    4 C20  H15 H15A H15B
CONECT      C17    4 S33  H17 H17A H17B
CONECT      C20    4 C15  C18  C16  H20
CONECT      O30    1 S33
CONECT      S33    4 C17  O30  O29  N25
CONECT      O29    1 S33
CONECT      N25    3 C8   S33 HN25
CONECT      C3     3 C8   C2   H3
CONECT      C9     3 C5   C7   S32
CONECT      S32    4 C9   O27  O28  N23
CONECT      O27    1 S32
CONECT      O28    1 S32
CONECT      N23    3 C13  S32 HN23
CONECT      N21    2 C7   C13
CONECT      C2     3 C7   C3   H2
CONECT      C12    3 C13  C11  C14
CONECT      C11    3 C10  C12  O31
CONECT      O31    2 C11 HO31
CONECT      C14    3 C12  O26  N24
CONECT      O26    1 C14
CONECT      N24    3 C14  N22  C19
CONECT      N22    3 C6   C10  N24
CONECT      C1     3 C4   C6   H1
CONECT      C19    4 N24  C18  H19 H19A
CONECT      C18    4 C20  C19  H18 H18A
CONECT      C16    4 C20  H16 H16A H16B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT     HN25    1 N25
CONECT      H3     1 C3
CONECT     HN23    1 N23
CONECT      H2     1 C2
CONECT     HO31    1 O31
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    3MS             56
HETSYN     3MS N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-py
HETSYN   2 3MS rrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lamb
HETSYN   3 3MS da6-benzo [1,2,4]thiadiazin-7-yl}-methanesulfonamide
HETNAM     3MS N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrr
HETNAM   2 3MS olo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothi
HETNAM   3 3MS adiazin-7 -yl}methanesulfonamide
FORMUL      3MS    C20 H23 N5 O6 S2

RESIDUE   3MT     12
CONECT      C1     4 N7  H11A  H12  H13
CONECT      N7     3 C1   C5   C8
CONECT      C5     3 N7   C11  H5
CONECT      C11    3 C5   S10  H11
CONECT      S10    2 C11  C8
CONECT      C8     3 N7   S10  H8
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H8     1 C8
END   
HET    3MT             12
HETNAM     3MT 3-METHYLTHIAZOLIUM ION
FORMUL      3MT    C4 H6 N1 S1 1+

RESIDUE   3MU     37
CONECT      P      4 O5'  OP1  OP2  O9
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    4 N3   H10 H10A H10B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O9     2 P    H15
xxCONECT      H14    1 OP2
xxCONECT      H15    1 O9
END   
HET    3MU             37
HETNAM     3MU 3-methyluridine 5'-(dihydrogen phosphate)
FORMUL      3MU    C10 H15 N2 O9 P1

RESIDUE   3MV     35
CONECT      CAA    4 CAF  H1   H2   H3
CONECT      CAF    4 CAA  CAI  H4   H5
CONECT      CAI    4 CAF  CAC  CAH  H6
CONECT      CAC    4 CAI  H7   H8   H9
CONECT      CAH    4 CAI  CAK  H10  H11
CONECT      CAK    4 CAH  CAG  CAJ  H12
CONECT      CAG    4 CAK  CAB  H13  H14
CONECT      CAB    4 CAG  H15  H16  H17
CONECT      CAJ    4 CAK  CAE  CAD  H18
CONECT      CAE    4 CAJ  H19  H20  H21
CONECT      CAD    4 CAJ  H22  H23  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAI
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAK
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAJ
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 CAE
CONECT      H22    1 CAD
CONECT      H23    1 CAD
CONECT      H24    1 CAD
END   
HET    3MV             35
HETNAM     3MV (3R,5R)-3-ethyl-2,5-dimethylheptane
FORMUL      3MV    C11 H24

RESIDUE   3MW     43
CONECT      C10    3 C09  C11  H1
CONECT      C21    3 C22  C19  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C23    3 C22  C24  N26
CONECT      N26    3 C23  H5   H6
CONECT      C25    3 C24  C19  H7
CONECT      C19    3 C21  C25  C18
CONECT      C18    3 C19  O20  N13
CONECT      O20    1 C18
CONECT      N13    3 C18  C12  H8
CONECT      C12    4 N13  C14  C03  H9
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  O17  H10
CONECT      O17    2 N16  H11
CONECT      C03    3 C12  C04  C02
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C02    3 C03  C01  H14
CONECT      C01    3 C02  C06  H15
CONECT      C06    3 C05  C01  N07
CONECT      N07    3 C06  N08  C11
CONECT      N08    2 N07  C09
CONECT      C09    3 C10  N08  H16
CONECT      C11    3 C10  N07  H17
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 N26
CONECT      H6     1 N26
CONECT      H7     1 C25
CONECT      H8     1 N13
CONECT      H9     1 C12
CONECT      H10    1 N16
CONECT      H11    1 O17
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C02
CONECT      H15    1 C01
CONECT      H16    1 C09
CONECT      H17    1 C11
END   
HET    3MW             43
HETNAM     3MW 4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol
HETNAM   2 3MW -1-yl)phenyl]ethyl}benzamide
FORMUL      3MW    C18 H17 N5 O3

RESIDUE   3MX     44
CONECT      C1     3 C3   O12  C13
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C5   C7   O10
CONECT      C7     3 C6   C8   O11
CONECT      C8     3 C3   C7   H2
CONECT      O9     2 C5   H3
CONECT      O10    2 C6   H4
CONECT      O11    2 C7   H5
CONECT      O12    1 C1
CONECT      C13    4 C1   C14  H6   H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C17    4 C16  C18  H14  H15
CONECT      C18    4 C17  C19  H16  H23
CONECT      C19    4 C18  C20  H17  H24
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 C20  H20  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 O9
CONECT      H4     1 O10
CONECT      H5     1 O11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C18
CONECT      H24    1 C19
END   
HET    3MX             44
HETNAM     3MX 1-(3,4,5-trihydroxyphenyl)decan-1-one
FORMUL      3MX    C16 H24 O4

RESIDUE   3MY     24
CONECT      OBD    2 CZ   HBD
CONECT      CZ     3 OBD  CE2  CE1
CONECT      CE2    3 CZ   CD2  CL
CONECT      CD2    3 CE2  CG   HD2
CONECT      CL     1 CE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HXT
CONECT      HBD    1 OBD
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    3MY             24
HETNAM     3MY 3-chloro-D-tyrosine
FORMUL      3MY    C9 H10 Cl1 N1 O3

RESIDUE   3MZ     41
CONECT      C4     3 C3   C5   H1
CONECT      C13    4 C12  C14  H2   H3
CONECT      C15    4 C16  C14  H4   H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C2     3 C1   C3   C7
CONECT      C11    4 C12  C1   H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C18    4 C17  H14  H15  H16
CONECT      C1     3 C2   C11  O19
CONECT      C3     3 C4   C2   H17
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   O9
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   H18
CONECT      O9     2 C6   H19
CONECT      O10    2 C5   H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      O19    1 C1
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C3
CONECT      H18    1 O8
CONECT      H19    1 O9
CONECT      H20    1 O10
CONECT      H21    1 C14
CONECT      H22    1 C14
END   
HET    3MZ             41
HETNAM     3MZ 1-(2,3,4-trihydroxyphenyl)nonan-1-one
FORMUL      3MZ    C15 H22 O4

RESIDUE   3N0     32
CONECT      C1     3 C2   C11  O16
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C5   C7   O10
CONECT      C7     3 C2   C6   H2
CONECT      C11    4 C1   C12  H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      O8     2 C4   H7
CONECT      O9     2 C5   H8
CONECT      O10    2 C6   H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  H14  H15  H16
CONECT      O16    1 C1
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 O8
CONECT      H8     1 O9
CONECT      H9     1 O10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
END   
HET    3N0             32
HETNAM     3N0 1-(3,4,5-trihydroxyphenyl)hexan-1-one
FORMUL      3N0    C12 H16 O4

RESIDUE   3N1     24
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C23
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   S7   C21
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C9   C14
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C14    4 C8   C17  H14 H14A
CONECT      C17    3 C14  O18  O19
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      C21    3 C6   C23  H21
CONECT      C23    3 C2   C21  H23
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO18    1 O18
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    3N1             24
HETNAM     3N1 (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
FORMUL      3N1    C11 H9 Cl1 O2 S1

RESIDUE   3N2     21
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C20
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   S7   C18
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C10  H8
CONECT      C10    3 C5   C8   C11
CONECT      C11    4 C10  C14  H11 H11A
CONECT      C14    3 C11  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14 HO16
CONECT      C18    3 C6   C20  H18
CONECT      C20    3 C2   C18  H20
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO16    1 O16
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    3N2             21
HETNAM     3N2 (5-chloro-1-benzothiophen-3-yl)acetic acid
FORMUL      3N2    C10 H7 Cl1 O2 S1

RESIDUE   3N3     37
CONECT      N1     3 C2   C8   C21
CONECT      C2     4 N1   C4   C17  H2
CONECT      C4     4 C2   C7   H4   H4A
CONECT      C7     3 C4   C8   C15
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C7   C13  H15
CONECT      C17    3 C2   O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17 HO19
CONECT      C21    3 N1   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C27  H24 H24A
CONECT      C27    3 C24  C28  C36
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C27  C34  H36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
END   
HET    3N3             37
HETNAM     3N3 (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca
HETNAM   2 3N3 rboxylic acid
FORMUL      3N3    C17 H15 N1 O4

RESIDUE   3N4     27
CONECT      S1     2 C2   C19
CONECT      C2     3 S1   C3   C8
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   C5   C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C8   H6
CONECT      C8     3 C2   C6   H8
CONECT      C10    3 C5   C12  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C4   C14  H16
CONECT      C18    3 C3   C19  C21
CONECT      C19    3 S1   C18  H19
CONECT      C21    4 C18  C24  H21 H21A
CONECT      C24    3 C21  O25  O26
CONECT      O25    2 C24 HO25
CONECT      O26    1 C24
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO25    1 O25
END   
HET    3N4             27
HETNAM     3N4 naphtho[2,1-b]thiophen-1-ylacetic acid
FORMUL      3N4    C14 H10 O2 S1

RESIDUE   3N5     37
CONECT      N1     3 C2   C8   C21
CONECT      C2     4 N1   C4   C17  H2
CONECT      C4     4 C2   C7   H4   H4A
CONECT      C7     3 C4   C8   C15
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C7   C13  H15
CONECT      C17    3 C2   O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17 HO19
CONECT      C21    3 N1   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C27  H24 H24A
CONECT      C27    3 C24  C28  C36
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C27  C34  H36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
END   
HET    3N5             37
HETNAM     3N5 (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca
HETNAM   2 3N5 rboxylic acid
FORMUL      3N5    C17 H15 N1 O4

RESIDUE   3N6    101
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N8   C43  H6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C13  N23  H11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15 BR17  C18
CONECT     BR17    1 C16
CONECT      C18    3 C16  O19  C20
CONECT      O19    2 C18 HO19
CONECT      C20    3 C18 BR21  C22
CONECT     BR21    1 C20
CONECT      C22    3 C14  C20  H22
CONECT      N23    3 C11  C24 HN23
CONECT      C24    3 N23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C31
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  N32  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 N26  C30  H31 H31A
CONECT      N32    3 C29  C33  C41
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  N40
CONECT      N40    3 C39  C41 HN40
CONECT      C41    3 N32  N40  O42
CONECT      O42    1 C41
CONECT      C43    3 C6   O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46  C50
CONECT      C46    4 N45  C47  H46 H46A
CONECT      C47    4 C46  N48  H47 H47A
CONECT      N48    3 C47  C49  C51
CONECT      C49    4 N48  C50  H49 H49A
CONECT      C50    4 N45  C49  H50 H50A
CONECT      C51    3 N48  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  N54  H53
CONECT      N54    2 C53  C55
CONECT      C55    3 N54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HN40    1 N40
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
END   
HET    3N6            101
HETSYN     3N6 Olcegepant
HETNAM     3N6 N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbon
HETNAM   2 3N6 yl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroqui
HETNAM   3 3N6 nazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinami
HETNAM   4 3N6 de
FORMUL      3N6    C38 H47 Br2 N9 O5

RESIDUE   3N7     44
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   N28
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   N15
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C12
CONECT      N9     3 C8   N10  HN9
CONECT      N10    2 C6   N9
CONECT      C12    4 C8   C13  C14  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C12  C13  H14 H14A
CONECT      N15    2 C4   C16
CONECT      C16    3 N15  N17  N28
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C27
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  C26
CONECT      N22    3 C21  N24 HN22
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C18  C26  H27
CONECT      N28    2 C2   C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      HN9    1 N9
CONECT     HN22    1 N22
END   
HET    3N7             44
HETNAM     3N7 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-
HETNAM   2 3N7 yl-6-methylpyrimidine-2,4-diamine
FORMUL      3N7    C18 H18 N8

RESIDUE   3N8     14
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   F9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C1   H4
CONECT      O8     2 C2   H5
CONECT      F9     1 C4
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O7
CONECT      H5     1 O8
END   
HET    3N8             14
HETNAM     3N8 4-fluorobenzene-1,2-diol
FORMUL      3N8    C6 H5 F1 O2

RESIDUE   3N9     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3   O2   O3
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   F4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O2     2 C2   H4
CONECT      O3     2 C2   O4
CONECT      O4     2 O3   H5
CONECT      O1     1 C1
CONECT      F4     1 C4
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O2
CONECT      H5     1 O4
END   
HET    3N9             16
HETNAM     3N9 (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien
HETNAM   2 3N9 -1-one
FORMUL      3N9    C6 H5 F1 O4

RESIDUE   3NA     37
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   N15
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      C11    3 C7   C16  C17
CONECT      C13    3 S14  C17  N36
CONECT      S14    2 C13  C27
CONECT      N15    3 C4   C16  C20
CONECT      C16    3 C11  N15  H16
CONECT      C17    4 C11  C13 H171 H172
CONECT      F19    1 C28
CONECT      C20    4 N15  C32 H201 H202
CONECT      F22    1 C26
CONECT      F23    1 C29
CONECT      C24    3 C26  C27  N36
CONECT      C25    3 C28  C29  H25
CONECT      C26    3 F22  C24  C29
CONECT      C27    3 S14  C24  C28
CONECT      C28    3 F19  C25  C27
CONECT      C29    3 F23  C25  C26
CONECT      C32    3 C20  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  H34
CONECT      N36    2 C13  C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H34    1 O34
END   
HET    3NA             37
HETSYN     3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-AC
HETSYN   2 3NA ETIC ACID
HETNAM     3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-I
HETNAM   2 3NA NDOL-1-YL}ACETIC ACID
FORMUL      3NA    C18 H11 F3 N2 O2 S1

RESIDUE   3NB     38
CONECT      C16    4 C17  C15  H1   H2
CONECT      C18    4 C17  H3   H4   H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C12    4 C13  C1   H14  H15
CONECT      C1     3 C12  C2   O11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H16
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C5   C7   O8
CONECT      C7     3 C2   C6   H17
CONECT      O8     2 C6   H18
CONECT      O9     2 C5   H19
CONECT      O10    2 C4   H20
CONECT      O11    1 C1
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C3
CONECT      H17    1 C7
CONECT      H18    1 O8
CONECT      H19    1 O9
CONECT      H20    1 O10
END   
HET    3NB             38
HETNAM     3NB 1-(3,4,5-trihydroxyphenyl)octan-1-one
FORMUL      3NB    C14 H20 O4

RESIDUE   3NC     40
CONECT      C1     4 C2   C6   C20  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   N22  H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 C7   N11  O17
CONECT      C13    3 C7   C14  H13
CONECT      C14    3 C13  C15 CL18
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C8   C15  H16
CONECT      O17    1 C12
CONECT     CL18    1 C14
CONECT      N19    3 C15  C20 HN19
CONECT      C20    3 C1   N19  O21
CONECT      O21    1 C20
CONECT      N22    3 C4  HN22 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    3NC             40
HETNAM     3NC cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-
HETNAM   2 3NC yl)cyclohexanecarboxamide
FORMUL      3NC    C16 H18 Cl1 N3 O2

RESIDUE   3ND     44
CONECT      C1     3 N2   C4   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C6   O25
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9  CL26
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  O27
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C13  C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT     CL24    1 C21
CONECT      O25    1 C3
CONECT     CL26    1 C8
CONECT      O27    1 C12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    3ND             44
HETNAM     3ND (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-
HETNAM   2 3ND 4-(4-chlorophenyl)pyrrolidine-3-carboxamide
FORMUL      3ND    C20 H17 Cl2 N3 O2

RESIDUE   3NE     31
CONECT      C4     3 C6   C7   H4
CONECT      C5     3 C8   C9   H5
CONECT      C6     3 C4   C2   C11
CONECT      C7     3 C4   C13  C3
CONECT      C8     3 C5   C10  C14
CONECT      C10    3 C8   C11  C12
CONECT      C13    4 C7   F19  F20  F21
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C6   C1   H2
CONECT      C3     3 C7   C1   H3
CONECT      C9     3 C5   N16  O18
CONECT      C11    3 C6   C10  N17
CONECT      C12    3 C10  N15  N16
CONECT      C14    4 C8   F22  F23  F24
CONECT      N15    3 C12  N17 HN15
CONECT      N16    3 C9   C12 HN16
CONECT      N17    2 C11  N15
CONECT      O18    1 C9
CONECT      F19    1 C13
CONECT      F20    1 C13
CONECT      F21    1 C13
CONECT      F22    1 C14
CONECT      F23    1 C14
CONECT      F24    1 C14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN16    1 N16
CONECT     HN15    1 N15
END   
HET    3NE             31
HETNAM     3NE 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-d
HETNAM   2 3NE ihydro-6H-pyrazolo[3,4-b]pyridin-6-one
FORMUL      3NE    C14 H7 F6 N3 O1

RESIDUE   3NF     29
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N4     3 C2   C5   H2
CONECT      C5     4 N4   C6   C9   H5
CONECT      C6     3 C5   O7   OXT
CONECT      O7     1 C6
CONECT      OXT    2 C6   HXT
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O16    2 C13 HO16
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H2     1 N4
CONECT      H5     1 C5
CONECT      HXT    1 OXT
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO16    1 O16
END   
HET    3NF             29
HETNAM     3NF N-acetyl-L-tyrosine
FORMUL      3NF    C11 H13 N1 O4

RESIDUE   3NG     37
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C10  C14
CONECT      C8     3 C2   C7   C13
CONECT      N9     2 C1   C10
CONECT      C10    3 C7   N9   N15
CONECT      C11    3 N12  C14  H11
CONECT      N12    2 C11  C13
CONECT      C13    3 C8   N12  H13
CONECT      C14    3 C7   C11  H14
CONECT      N15    3 C10  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19 CL22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     CL22    1 C18
CONECT      C23    3 C5   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 HO25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO25    1 O25
END   
HET    3NG             37
HETNAM     3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-c
HETNAM   2 3NG arboxylic acid
FORMUL      3NG    C19 H12 Cl1 N3 O2

RESIDUE   3NH     89
CONECT      O2     2 C1   HO2
CONECT      C1     4 O2   O1   N1   H1
CONECT      O1     2 C1   C20
CONECT      C20    4 O1   C22  C19  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C19
CONECT      C19    4 C20  C28  C35  H19
CONECT      C35    4 C19  C17  C30  H35
CONECT      C17    3 C35  O18  C09
CONECT      O18    1 C17
CONECT      C09    4 C17  N29  C10  C08
CONECT      N29    3 C09  C30  H29
CONECT      C30    4 C35  N29 H301 H302
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C08    4 C09  C06 H081 H082
CONECT      C06    4 C08  O07  C05  H06
CONECT      O07    2 C06  H07
CONECT      C05    4 C06  NP4  C36  H05
CONECT      NP4    3 C05  C02  HP4
CONECT      C02    3 NP4  O03  O01
CONECT      O03    1 C02
CONECT      O01    2 C02  C44
CONECT      C44    4 O01  C45  C48  H44
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C44  C47 H481 H482
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      N1     3 C1  HN11 HN12
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H19    1 C19
CONECT      H35    1 C35
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT      H05    1 C05
CONECT      HP4    1 NP4
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    3NH             89
HETNAM     3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AM
HETNAM   2 3NH INO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BE
HETNAM   3 3NH NZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARB
HETNAM   4 3NH AMATE
FORMUL      3NH    C36 H43 N3 O7

RESIDUE   3NI      1
END   
HET    3NI              1
HETNAM     3NI NICKEL (III) ION
FORMUL      3NI    Ni1 3+

RESIDUE   3NJ     13
CONECT      C1     3 C6   O3   O1
CONECT      C2     3 C3   O3   O2
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   F4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O3     2 C1   C2
CONECT      F4     1 C4
CONECT      O2     1 C2
CONECT      O1     1 C1
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
END   
HET    3NJ             13
HETNAM     3NJ 4-fluorooxepine-2,7-dione
FORMUL      3NJ    C6 H3 F1 O3

RESIDUE   3NK     32
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C12  ONA
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  O11  C2
CONECT      O11    1 C11
CONECT      C2     3 C11  C1   C3
CONECT      C1     3 C2   C9   H1
CONECT      C9     3 C1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   O6   C5
CONECT      O6     2 C6   C15
CONECT      C15    4 O6  H151 H152 H153
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C9   C5   C4
CONECT      C4     3 C10  C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      ONA    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H4     1 C4
CONECT     H153    1 C15
END   
HET    3NK             32
HETNAM     3NK 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
FORMUL      3NK    C15 H14 O3

RESIDUE   3NL     58
CONECT      C30    3 C26  N29 H301
CONECT      C27    3 C26  N28 H271
CONECT      C26    3 C30  C27  N25
CONECT      C31    4 N29  C32  C35 H311
CONECT      C23    3 C21  O24  N25
CONECT      C13    3 C12  N14 H131
CONECT      C16    3 C12  N15 H161
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C07
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09 H081
CONECT      C09    3 N08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12 H111
CONECT      C12    3 C13  C16  N11
CONECT      N14    2 C13  N15
CONECT      N15    3 C16  N14  C17
CONECT      C17    3 N15  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C23  C20  C22
CONECT      C22    3 C17  C21 H221
CONECT      O24    1 C23
CONECT      N25    3 C26  C23 H251
CONECT      N28    2 C27  N29
CONECT      N29    3 C30  C31  N28
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  N34 H332 H331
CONECT      N34    3 C33  C35 H341
CONECT      C35    4 C31  N34 H351 H352
CONECT     H301    1 C30
CONECT     H271    1 C27
CONECT     H311    1 C31
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 N08
CONECT     H111    1 N11
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H251    1 N25
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 N34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    3NL             58
HETNAM     3NL 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl
HETNAM   2 3NL )-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
FORMUL      3NL    C24 H23 Cl1 N8 O2

RESIDUE   3NM     26
CONECT      N      2 C2   C3
CONECT      P      4 O3   O4   O5   O6
CONECT      S      2 C3   C5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     1 C4
CONECT      C2     3 N    C1   C5
CONECT      O2     2 C4   HO2
CONECT      C3     3 N    S    C4
CONECT      O3     2 P    C7
CONECT      C4     3 O1   O2   C3
CONECT      O4     1 P
CONECT      C5     3 S    C2   C6
CONECT      O5     2 P    HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 P    HO6
CONECT      C7     4 O3   C6   H7   H7A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO2    1 O2
xxCONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    3NM             26
HETNAM     3NM 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carbo
HETNAM   2 3NM xylic acid
FORMUL      3NM    C7 H10 N1 O6 P1 S1

RESIDUE   3NP     13
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O4     1 N1
CONECT      O3     1 N1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 O4   O3   C3
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    3NP             13
HETNAM     3NP 3-NITROPROPANOIC ACID
FORMUL      3NP    C3 H5 N1 O4

RESIDUE   3NQ     60
CONECT      C1     4 C3   C10  C16  H1
CONECT      C3     4 C1   C4   H2   H3
CONECT      C4     4 C3   O6   C8   H4
CONECT      O6     2 C4   H5
CONECT      C8     4 C4   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C1   C9   C11  C12
CONECT      C11    4 C10  H10  H11  H12
CONECT      C12    4 C10  C13  C25  H13
CONECT      C13    4 C12  C15  C20  H14
CONECT      C15    4 C13  C16  H15  H16
CONECT      C16    3 C1   C15  N17
CONECT      N17    2 C16  O18
CONECT      O18    2 N17  H17
CONECT      C20    4 C13  C22  C34  H18
CONECT      C22    4 C20  C23  C24  C26
CONECT      C23    4 C22  H19  H20  H21
CONECT      C24    4 C22  C25  H22  H23
CONECT      C25    4 C12  C24  H24  H25
CONECT      C26    3 C22  C27  C33
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  N29  H27
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C27  C31  H30
CONECT      C33    3 C26  C34  H31
CONECT      C34    4 C20  C33  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 O18
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H27    1 C28
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
END   
HET    3NQ             60
HETNAM     3NQ 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol
FORMUL      3NQ    C24 H32 N2 O2

RESIDUE   3NR     58
CONECT      C1     3 C2   C9   C17
CONECT      C2     3 C1   C3   C5
CONECT      C3     2 C2   N4
CONECT      N4     1 C3
CONECT      C5     4 C2   C6   H1   H2
CONECT      C6     4 C5   C8   C22  H3
CONECT      C8     4 C6   C9   C18  H4
CONECT      C9     4 C1   C8   C10  C11
CONECT      C10    4 C9   H5   H6   H7
CONECT      C11    4 C9   C12  H8   H9
CONECT      C12    4 C11  C13  H10  H11
CONECT      C13    4 C12  O15  C17  H12
CONECT      O15    2 C13  H13
CONECT      C17    4 C1   C13  H14  H15
CONECT      C18    4 C8   C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  C21  C22  C26
CONECT      C21    4 C20  H20  H21  H22
CONECT      C22    4 C6   C20  C24  H23
CONECT      C24    4 C22  C25  H24  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C20  C25  C27
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  N29  H29
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 O15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H29    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    3NR             58
HETNAM     3NR 6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
FORMUL      3NR    C25 H30 N2 O1

RESIDUE   3NS     60
CONECT      C1     4 C2   N4   H1   H1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C3   HN1
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  N4
CONECT      N3     2 C14  C20
CONECT      N4     3 C1   C19  C20
CONECT      C20    3 N3   N4   C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   C8   C9   H6
CONECT      C7     3 C5   O2   N2
CONECT      O2     1 C7
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C13    4 O5   C10  H13 H13A
CONECT      N2     3 C7   C10  HN2
CONECT      O5     2 C13  HO5
CONECT      C10    4 C13  N2   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O3   O4
CONECT      O3     2 C12  HO3
CONECT      O4     1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HO3    1 O3
END   
HET    3NS             60
HETNAM     3NS (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol
HETNAM   2 3NS -1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amin
HETNAM   3 3NS o}butanoic acid
FORMUL      3NS    C21 H30 N4 O5

RESIDUE   3NT     17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      N3     3 C3   O1N  O2N
CONECT      O1N    1 N3
CONECT      O2N    1 N3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    3NT             17
HETNAM     3NT 3-NITROTOLUENE
FORMUL      3NT    C7 H7 N1 O2

RESIDUE   3NU     46
CONECT      C1     3 C2   C3   C5
CONECT      N1     3 C2   N2   HN1
CONECT      C2     3 C1   N1   H2
CONECT      N2     2 N1   C3
CONECT      C3     3 C1   N2   C8
CONECT      N3     2 C4   C7
CONECT      C4     3 N3   N4   N5
CONECT      N4     2 C4   C5
CONECT      C5     3 C1   N4   C6
CONECT      N5     3 C4   C11  HN5
CONECT      C6     3 C5   C7   H6
CONECT      N6     3 C13  C14  C16
CONECT      C7     3 N3   C6   H7
CONECT      C8     4 C3   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 N5   C12  C15  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N6   C12  H13 H13A
CONECT      C14    4 N6   C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    4 N6   H16 H16A H16B
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HN1    1 N1
END   
HET    3NU             46
HETSYN     3NU 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-
HETSYN   2 3NU yl)pyrimidin-2-amine
HETNAM     3NU 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperi
HETNAM   2 3NU din-4-yl)pyrimidin-2-amine
FORMUL      3NU    C16 H24 N6

RESIDUE   3NV     51
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C4   C6
CONECT      CL1    1 C11
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      N3     2 C5   C9
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N4     3 C9   C19  HN4
CONECT      C5     3 N3   C6   H5
CONECT      N5     3 N6   C11  HN5
CONECT      C6     3 N1   C5   C7
CONECT      N6     2 N5   C12
CONECT      C7     3 C6   C8   H7
CONECT      N7     2 C18  C19
CONECT      C8     3 C7   C9   H8
CONECT      N8     2 C16  C19
CONECT      C9     3 N3   N4   C8
CONECT      C10    3 C11  C12  C16
CONECT      C11    3 CL1  N5   C10
CONECT      C12    3 N6   C10  C13
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    3 N8   C10  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N7   C17  H18
CONECT      C19    3 N4   N7   N8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN5    1 N5
END   
HET    3NV             51
HETSYN     3NV 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazi
HETSYN   2 3NV n-1-yl)pyridin-2-yl)pyrimidin-2-amine
HETNAM     3NV 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-pip
HETNAM   2 3NV erazin-1-ylpyridin-2-yl)pyrimidin-2-amine
FORMUL      3NV    C19 H23 Cl1 N8

RESIDUE   3NW     68
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N16
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   C18
CONECT      C7     3 C2   C8   S11
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   S11  N12
CONECT      S11    2 C7   C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      N16    3 C4   C27 HN16
CONECT      C17    3 C20  C21  H17
CONECT      C18    3 C6   C19  C22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C17  C19  H20
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      C23    4 C19  N29  H23 H23A
CONECT      C24    4 N25  H24 H24A H24B
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 N16  C26  H27 H27A
CONECT      C28    4 N25  H28 H28A H28B
CONECT      N29    3 C23  C30 HN29
CONECT      C30    3 N29  N31  O32
CONECT      N31    3 C30  C33 HN31
CONECT      O32    1 C30
CONECT      C33    4 N31  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN29    1 N29
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    3NW             68
HETNAM     3NW 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methyl
HETNAM   2 3NW ethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-
HETNAM   3 3NW ethylurea
FORMUL      3NW    C24 H34 N8 O1 S1

RESIDUE   3NX     61
CONECT      C1     3 C2   C12  C20
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   H1   H2
CONECT      C8     4 C2   C9   H3   H4
CONECT      C9     4 C8   C11  C25  H5
CONECT      C11    4 C9   C12  C21  H6
CONECT      C12    4 C1   C11  C13  C14
CONECT      C13    4 C12  H7   H8   H9
CONECT      C14    4 C12  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  O18  C20  H14
CONECT      O18    2 C16  H15
CONECT      C20    4 C1   C16  H16  H17
CONECT      C21    4 C11  C22  H18  H19
CONECT      C22    4 C21  C23  H20  H21
CONECT      C23    4 C22  C24  C25  C29
CONECT      C24    4 C23  H22  H23  H24
CONECT      C25    4 C9   C23  C27  H25
CONECT      C27    4 C25  C28  H26  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  C30
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  N32  H31
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  H32
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C30  C34  H34
CONECT      H1     1 N5
CONECT      H2     1 N5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 O18
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C35
END   
HET    3NX             61
HETNAM     3NX 3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide
FORMUL      3NX    C25 H32 N2 O2

RESIDUE   3NY     16
CONECT      N1     3 N2   C7A  HN1
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   C3A
CONECT      C4     3 C5   C3A  H4
CONECT      C5     3 C4   C6   NO1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      O11    1 NO1
CONECT      O21    1 NO1
CONECT      C3A    3 N3   C4   C7A
CONECT      C7A    3 N1   C7   C3A
CONECT      NO1    3 C5   O11  O21
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    3NY             16
HETNAM     3NY 5-nitro-1H-benzotriazole
FORMUL      3NY    C6 H4 N4 O2

RESIDUE   3NZ     57
CONECT      O      1 C
CONECT      C      3 O    CA   N3'
CONECT      CA     4 C    CB   N    H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H4
CONECT      CE2    3 CD2  CZ   H5
CONECT      CZ     3 CE2  OM   CE1
CONECT      OM     2 CZ   CMZ
CONECT      CMZ    4 OM   H6   H7   H8
CONECT      CE1    3 CZ   CD1  H9
CONECT      CD1    3 CG   CE1  H10
CONECT      N      3 CA   H11  H12
CONECT      N3'    3 C    C3'  H14
CONECT      C3'    4 N3'  C4'  C2'  H15
CONECT      C4'    4 C3'  C5'  O4'  H16
CONECT      C5'    4 C4'  O5'  H17  H18
CONECT      O5'    2 C5'  H19
CONECT      C2'    4 C3'  O2'  C1'  H20
CONECT      O2'    2 C2'  H21
CONECT      C1'    4 C2'  O4'  N9   H22
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H23
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H24  H25
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H26
CONECT      N3     2 C4   C2
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CD2
CONECT      H5     1 CE2
CONECT      H6     1 CMZ
CONECT      H7     1 CMZ
CONECT      H8     1 CMZ
CONECT      H9     1 CE1
CONECT      H10    1 CD1
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 N3'
CONECT      H15    1 C3'
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 O5'
CONECT      H20    1 C2'
CONECT      H21    1 O2'
CONECT      H22    1 C1'
CONECT      H23    1 C8
CONECT      H24    1 N6
CONECT      H25    1 N6
CONECT      H26    1 C2
END   
HET    3NZ             57
HETNAM     3NZ 3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
FORMUL      3NZ    C20 H25 N7 O5

RESIDUE   3O0     36
CONECT      CLA    1 CAL
CONECT      NAA    3 CAH HNAA HNAB
CONECT      CAC    3 CAD  CAM  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAO
CONECT      CAF    3 CAE  CAG  OAP
CONECT      CAG    3 CAF  CAH  SAQ
CONECT      CAH    3 NAA  CAG  NAI
CONECT      NAI    2 CAH  CAR
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CLA  CAK  CAV
CONECT      CAM    3 CAC  CAN  HAM
CONECT      CAN    3 CAM  CAO  NAX
CONECT      CAO    3 CAE  CAN  HAO
CONECT      OAP    1 CAF
CONECT      SAQ    2 CAG  CAR
CONECT      CAR    3 NAI  SAQ  NAS
CONECT      NAS    3 CAR  CAT HNAS
CONECT      CAT    3 CAJ  NAS  CAU
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAL  CAU  HAV
CONECT      OAW    1 NAX
CONECT      NAX    3 CAN  OAW  OAY
CONECT      OAY    1 NAX
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HNAS    1 NAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    3O0             36
HETNAM     3O0 {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-
HETNAM   2 3O0 nitrophenyl)methanone
FORMUL      3O0    C16 H11 Cl1 N4 O3 S1

RESIDUE   3O1     47
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    4 CAA  CAB  CAC  OAR
CONECT      CAB    4 CAV  H4   H5   H6
CONECT      CAC    4 CAV  H7   H8   H9
CONECT      OAR    2 CAV  CAS
CONECT      CAS    3 OAR  OAE  NAP
CONECT      OAE    1 CAS
CONECT      NAP    3 CAS  CAN  H10
CONECT      CAN    4 NAP  CAL  H11  H12
CONECT      CAL    4 CAN  CAM  H13  H23
CONECT      CAM    4 CAL  CAO  H14  H24
CONECT      CAO    4 CAM  OAQ  H15  H16
CONECT      OAQ    2 CAO  CAT
CONECT      CAT    3 OAQ  CAH  CAI
CONECT      CAH    3 CAT  CAJ  H17
CONECT      CAJ    3 CAH  CAU  H18
CONECT      CAU    3 CAJ  SAW  CAK
CONECT      SAW    4 CAU  OAF  OAG  NAD
CONECT      OAF    1 SAW
CONECT      OAG    1 SAW
CONECT      NAD    3 SAW  H19  H20
CONECT      CAK    3 CAU  CAI  H21
CONECT      CAI    3 CAT  CAK  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 NAP
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAH
CONECT      H18    1 CAJ
CONECT      H19    1 NAD
CONECT      H20    1 NAD
CONECT      H21    1 CAK
CONECT      H22    1 CAI
CONECT      H23    1 CAL
CONECT      H24    1 CAM
END   
HET    3O1             47
HETSYN     3O1 tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate
HETNAM     3O1 tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate
FORMUL      3O1    C15 H24 N2 O5 S1

RESIDUE   3O2     74
CONECT      C1     4 S1   C4   C5   C6
CONECT      F1     1 C26
CONECT      N1     3 C2   C3   C7
CONECT      O1     2 C8   C9
CONECT      S1     4 C1   O2   O3   C10
CONECT      C2     4 N1   C5   H2   H2A
CONECT      F2     1 C26
CONECT      N2     3 C6   O6   HN2
CONECT      O2     1 S1
CONECT      C3     4 N1   C4   H3   H3A
CONECT      F3     1 C26
CONECT      N3     3 N4   N6   C18
CONECT      O3     1 S1
CONECT      C4     4 C1   C3   H4   H4A
CONECT      N4     2 N3   N5
CONECT      O4     2 C11  C16
CONECT      C5     4 C1   C2   H5   H5A
CONECT      N5     2 N4   C19
CONECT      O5     1 C6
CONECT      C6     3 C1   N2   O5
CONECT      N6     2 N3   C19
CONECT      O6     2 N2   HO6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      O7     2 C21  C26
CONECT      C8     4 O1   C7   H8   H8A
CONECT      C9     4 O1   H9   H9A  H9B
CONECT      C10    3 S1   C12  C13
CONECT      C11    3 O4   C14  C15
CONECT      C12    3 C10  C15  H12
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      C15    3 C11  C12  H15
CONECT      C16    4 O4   C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N3   C17  H18 H18A
CONECT      C19    3 N5   N6   C20
CONECT      C20    3 C19  C22  C23
CONECT      C21    3 O7   C24  C25
CONECT      C22    3 C20  C25  H22
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C21  C23  H24
CONECT      C25    3 C21  C22  H25
CONECT      C26    4 F1   F2   F3   O7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    3O2             74
HETNAM     3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluorom
HETNAM   2 3O2 ethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl
HETNAM   3 3O2 }piperidine-4-carboxamide
FORMUL      3O2    C26 H31 F3 N6 O7 S1

RESIDUE   3O3     33
CONECT      N2     3 C4   HN2 HNXT
CONECT      N3     3 C7   C8   HN3
CONECT      O3     1 C5
CONECT      C4     4 N2   C5   C6   H4
CONECT      OXT    2 C5   HXT
CONECT      C5     3 O3   C4   OXT
CONECT      O5     2 C11  HO5
CONECT      C6     4 C4   C7   H6   H6A
CONECT      O6     1 C11
CONECT      C7     4 N3   C6   H7   H7A
CONECT      O7     2 C12  HO7
CONECT      C8     4 N3   C9   C11  H8
CONECT      O8     1 C12
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C12  H10 H10A
CONECT      C11    3 O5   O6   C8
CONECT      C12    3 O7   O8   C10
CONECT      HN2    1 N2
CONECT     HNXT    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HXT    1 OXT
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    3O3             33
HETNAM     3O3 N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
FORMUL      3O3    C9 H16 N2 O6

RESIDUE   3O4     52
CONECT      O23    1 C22
CONECT      C22    3 O23  N24  C19
CONECT      N24    3 C22  C25  H24
CONECT      C25    3 N24  C26  C90
CONECT      C26    3 C25  C13  H26
CONECT      C19    4 C22 H191 H192 H193
CONECT      C17    3 C16  C90  H17
CONECT      C16    3 C17  C12  C13
CONECT      C12    3 C16  C11  N13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  N15  H10
CONECT      N15    2 C10  C14
CONECT      C14    3 N15  N13  N7
CONECT      N13    2 C12  C14
CONECT      N7     3 C14  C1   H7
CONECT      C1     3 N7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C90    3 C25  C17  H90
CONECT      N8     3 C4   C9   C28
CONECT      C13    3 C26  C16  H13
CONECT      C9     4 N8   C31 H91C H92C
CONECT      C31    4 C9   O30 H311 H312
CONECT      O30    2 C31  C29
CONECT      C29    4 O30  C28 H291 H292
CONECT      C28    4 N8   C29 H281 H282
CONECT      H24    1 N24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H26    1 C26
CONECT      H90    1 C90
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H7     1 N7
END   
HET    3O4             52
HETNAM     3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]p
HETNAM   2 3O4 henyl]ethanamide
FORMUL      3O4    C22 H23 N5 O2

RESIDUE   3O5     32
CONECT      CAE    3 CAG  CAN  H1
CONECT      CAG    3 CAE  CAO  H2
CONECT      CAO    3 CAG  SAP  CAH
CONECT      SAP    4 CAO  OAC  OAD  NAA
CONECT      OAC    1 SAP
CONECT      OAD    1 SAP
CONECT      NAA    3 SAP  H3   H4
CONECT      CAH    3 CAO  CAF  H5
CONECT      CAF    3 CAH  CAN  H6
CONECT      CAN    3 CAE  CAF  OAM
CONECT      OAM    2 CAN  CAL
CONECT      CAL    4 OAM  CAK  H7   H8
CONECT      CAK    4 CAL  CAJ  H9   H10
CONECT      CAJ    4 CAK  CAI  H11  H15
CONECT      CAI    4 CAJ  NAB  H12  H16
CONECT      NAB    3 CAI  H13  H14
CONECT      H1     1 CAE
CONECT      H2     1 CAG
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAH
CONECT      H6     1 CAF
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 NAB
CONECT      H14    1 NAB
CONECT      H15    1 CAJ
CONECT      H16    1 CAI
END   
HET    3O5             32
HETSYN     3O5 4-(4-aminobutoxy)benzenesulfonamide
HETNAM     3O5 4-(4-sulfamoyl-phenoxy)-butylammonium
FORMUL      3O5    C10 H16 N2 O3 S1

RESIDUE   3O6     41
CONECT      C13    3 N02  C05  N14
CONECT      C15    3 N14  O16  N17
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  F22  C23
CONECT      C24    3 C18  C23  H2
CONECT      C01    4 N02  H3   H4   H5
CONECT      N02    3 C13  C01  N03
CONECT      N03    2 N02  C04
CONECT      C04    3 N03  C05  C25
CONECT      C05    3 C13  C04  C06
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  F10  C11
CONECT      F10    1 C09
CONECT      C11    3 C09  C12  H8
CONECT      C12    3 C06  C11  H9
CONECT      N14    3 C13  C15  H10
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H11
CONECT      C18    3 C24  N17  C19
CONECT      C19    3 C20  C18  H12
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H13
CONECT      C25    4 C04  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      H1     1 C20
CONECT      H2     1 C24
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N14
CONECT      H11    1 N17
CONECT      H12    1 C19
CONECT      H13    1 C23
END   
HET    3O6             41
HETNAM     3O6 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(tr
HETNAM   2 3O6 ifluoromethyl)-1H-pyrazol-5-yl]urea
FORMUL      3O6    C18 H13 F5 N4 O1

RESIDUE   3O7     28
CONECT      O2     2 CAY  H1
CONECT      CAY    3 O2   CAI  CBE
CONECT      CAI    3 CAY  CAJ  H2
CONECT      CBE    3 CAY  CBA  CBF
CONECT      CAJ    3 CAI  CAZ  H3
CONECT      CBA    3 CBE  OAA  CBC
CONECT      OAA    1 CBA
CONECT      CBF    3 CBE  CAZ  CBB
CONECT      CBC    3 CBA  CAW  CBD
CONECT      CAZ    3 CAJ  CBF  O1
CONECT      CBB    3 CBF  OAB  CBD
CONECT      OAB    1 CBB
CONECT      CAW    3 CBC  OAE  CAG
CONECT      O1     2 CAZ  H6
CONECT      OAE    2 CAW  H7
CONECT      CAG    3 CAW  CAH  H8
CONECT      CAH    3 CAG  CAX  H9
CONECT      CAX    3 CAH  OAF  CBD
CONECT      OAF    2 CAX  H10
CONECT      CBD    3 CBC  CBB  CAX
CONECT      H1     1 O2
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H6     1 O1
CONECT      H7     1 OAE
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 OAF
END   
HET    3O7             28
HETSYN     3O7 1,4,5,8-Tetrahydroxy anthraquinone
HETNAM     3O7 1,4,5,8-tetrahydroxyanthracene-9,10-dione
FORMUL      3O7    C14 H8 O6

RESIDUE   3O8     45
CONECT      OAC    2 CAK  H1
CONECT      CAK    4 OAC  CAM  H2   H3
CONECT      CAM    4 CAK  NAS  H4   H5
CONECT      NAS    3 CAM  CAO  H6
CONECT      CAO    4 NAS  CAQ  H8   H9
CONECT      CAQ    4 CAO  NAU  H10  H7
CONECT      NAU    3 CAQ  CAY  H21
CONECT      CAY    3 NAU  CAI  CBE
CONECT      CAI    3 CAY  CAJ  H11
CONECT      CBE    3 CAY  CBA  CBF
CONECT      CAJ    3 CAI  CAZ  H12
CONECT      CBA    3 CBE  OAA  CBC
CONECT      OAA    1 CBA
CONECT      CBF    3 CBE  CAZ  CBB
CONECT      CBC    3 CBA  CAW  CBD
CONECT      CAZ    3 CAJ  CBF  NAV
CONECT      CBB    3 CBF  OAB  CBD
CONECT      OAB    1 CBB
CONECT      CAW    3 CBC  OAE  CAG
CONECT      NAV    3 CAZ  H15  H16
CONECT      OAE    2 CAW  H17
CONECT      CAG    3 CAW  CAH  H18
CONECT      CAH    3 CAG  CAX  H19
CONECT      CAX    3 CAH  OAF  CBD
CONECT      OAF    2 CAX  H20
CONECT      CBD    3 CBC  CBB  CAX
CONECT      H1     1 OAC
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 NAS
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAQ
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H15    1 NAV
CONECT      H16    1 NAV
CONECT      H17    1 OAE
CONECT      H18    1 CAG
CONECT      H19    1 CAH
CONECT      H20    1 OAF
CONECT      H7     1 CAQ
CONECT      H21    1 NAU
END   
HET    3O8             45
HETNAM     3O8 1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethy
HETNAM   2 3O8 l}amino)anthracene-9,10-dione
FORMUL      3O8    C18 H19 N3 O5

RESIDUE   3OA     58
CONECT      OAC    2 CAK  H1
CONECT      CAK    4 OAC  CAM  H2   H3
CONECT      CAM    4 CAK  O1   H4   H5
CONECT      O1     2 CAM  CAO
CONECT      CAO    4 O1   CAQ  H6   H7
CONECT      CAQ    4 CAO  NAU  H8   H9
CONECT      NAU    3 CAQ  CAY  H10
CONECT      CAY    3 NAU  CAI  CBE
CONECT      CAI    3 CAY  CAJ  H11
CONECT      CAJ    3 CAI  CAZ  H12
CONECT      CBE    3 CAY  CBA  CBF
CONECT      CBA    3 CBE  OAA  CBC
CONECT      OAA    1 CBA
CONECT      CBC    3 CBA  CAW  CBD
CONECT      CAW    3 CBC  OAE  CAG
CONECT      OAE    2 CAW  H14
CONECT      CAG    3 CAW  CAH  H15
CONECT      CAH    3 CAG  CAX  H16
CONECT      CAX    3 CAH  OAF  CBD
CONECT      OAF    2 CAX  H17
CONECT      CBD    3 CBC  CAX  CBB
CONECT      CBB    3 CBD  OAB  CBF
CONECT      OAB    1 CBB
CONECT      CBF    3 CBE  CBB  CAZ
CONECT      CAZ    3 CAJ  CBF  NAV
CONECT      NAV    3 CAZ  CAR  H19
CONECT      CAR    4 NAV  CAP  H20  H21
CONECT      CAP    4 CAR  O2   H22  H23
CONECT      O2     2 CAP  CAN
CONECT      CAN    4 O2   CAL  H24  H25
CONECT      CAL    4 CAN  OAD  H26  H27
CONECT      OAD    2 CAL  H28
CONECT      H1     1 OAC
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 NAU
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H14    1 OAE
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 OAF
CONECT      H19    1 NAV
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAN
CONECT      H25    1 CAN
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H28    1 OAD
END   
HET    3OA             58
HETNAM     3OA 1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}a
HETNAM   2 3OA nthracene-9,10-dione
FORMUL      3OA    C22 H26 N2 O8

RESIDUE   3OB     56
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C10
CONECT      C8     2 C1   N21
CONECT      CL9    1 C3
CONECT      C10    3 O7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C20
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  O17
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  C18  C19
CONECT      O17    1 C14
CONECT      C18    4 N16  H18 H18A H18B
CONECT      C19    4 N16  H19 H19A H19B
CONECT      C20    4 C12  C22  H20 H20A
CONECT      N21    1 C8
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C27
CONECT      C25    4 N24  C29  H25 H25A
CONECT      C26    4 C27  C28  H26 H26A
CONECT      C27    4 N24  C26  H27 H27A
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C25  C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    3OB             56
HETNAM     3OB 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-o
HETNAM   2 3OB xoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-y
HETNAM   3 3OB l}oxy)benzonitrile
FORMUL      3OB    C25 H23 Cl1 N4 O3

RESIDUE   3OC     20
CONECT      CAF    4 CAD  CAJ  HAF HAFA
CONECT      CAD    4 CAF  CAE  HAD HADA
CONECT      CAE    4 CAD  CAH  HAE HAEA
CONECT      CAH    3 CAE  OAA  CAG
CONECT      OAA    1 CAH
CONECT      CAG    4 CAH  CAJ  HAG HAGA
CONECT      CAJ    4 CAF  CAG  CAI  HAJ
CONECT      CAI    3 CAJ  OAC  OAB
CONECT      OAC    1 CAI
CONECT      OAB    2 CAI HOAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HOAB    1 OAB
END   
HET    3OC             20
HETNAM     3OC (1R)-3-oxocyclohexanecarboxylic acid
FORMUL      3OC    C7 H10 O3

RESIDUE   3OD     64
CONECT      O15    1 C16
CONECT      C16    3 O15  C17  O13
CONECT      C17    4 C16 H171 H172 H173
CONECT      O13    2 C16  C13
CONECT      C13    4 O13  C14  C12  H13
CONECT      C14    4 C13  O10  C15  H14
CONECT      O10    2 C14 HO10
CONECT      C15    4 C14  O14  O12  H15
CONECT      O14    2 C15 HO14
CONECT      O12    2 C15  C12
CONECT      C12    4 C13  O12  C11  H12
CONECT      C11    4 C12  O11 H111 H112
CONECT      O11    2 C11  P2
CONECT      P2     4 O11  O8   O9   O7
CONECT      O8     2 P2   HO8
CONECT      O9     1 P2
CONECT      O7     2 P2   P1
CONECT      P1     4 O7   O2   O1   O3
CONECT      O2     2 P1   HO2
CONECT      O1     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   O4   N1   H5
CONECT      O4     2 C2   C5
CONECT      N1     3 C5   C10  C6
CONECT      C10    3 N1   C7   N5
CONECT      C7     3 C10  N2   C8
CONECT      N2     2 C7   C6
CONECT      C6     3 N1   N2   H6
CONECT      N5     2 C10  C9
CONECT      C9     3 N5   N4   H9
CONECT      N4     2 C9   C8
CONECT      C8     3 C7   N4   N3
CONECT      N3     3 C8  HN31 HN32
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO10    1 O10
CONECT      H15    1 C15
CONECT     HO14    1 O14
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      HO8    1 O8
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    3OD             64
HETNAM     3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO
HETNAM   2 3OD -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO
HETNAM   3 3OD XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH
HETNAM   4 3OD YL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE
FORMUL      3OD    C17 H25 N5 O15 P2

RESIDUE   3OE     80
CONECT      C8     3 C27  C34  C30
CONECT      C27    3 C8   O28  N18
CONECT      O28    1 C27
CONECT      C34    3 C8   C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C30    3 C8   C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  O35
CONECT      O35    2 C32  C36
CONECT      C36    4 O35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      N18    3 C27  C17 HN18
CONECT      C17    4 N18  C15  C19  H17
CONECT      C15    3 C17  O16  N13
CONECT      O16    1 C15
CONECT      C19    4 C17  O20  C43  H19
CONECT      O20    2 C19 HO20
CONECT      C43    4 C19  H43 H43A H43B
CONECT      N13    3 C15  C11 HN13
CONECT      C11    4 N13  C9   C12  H11
CONECT      C9     3 C11  O10  N29
CONECT      O10    1 C9
CONECT      C12    4 C11  C14  H12 H12A
CONECT      C14    4 C12  C21  H14 H14A
CONECT      C21    3 C14  C22  C23
CONECT      C22    3 C21  C24  H22
CONECT      C23    3 C21  C26  H23
CONECT      C24    3 C22  C25  H24
CONECT      C26    3 C23  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C4     3 C5   S3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      S3     2 C4   C1
CONECT      C1     3 C6   S3   C2
CONECT      C2     4 C1   N29  H2   H2A
CONECT      N29    3 C9   C2  HN29
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN18    1 N18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT     HN13    1 N13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HN29    1 N29
END   
HET    3OE             80
HETNAM     3OE 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-meth
HETNAM   2 3OE ylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]
HETNAM   3 3OE amino}-1-oxobutan-2-yl]benzamide
FORMUL      3OE    C34 H37 N3 O5 S1

RESIDUE   3OF      7
CONECT      FE     2 O1   O2
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    3OF              7
HETNAM     3OF HYDRATED FE (III) ION, 2 WATERS COORDINATED
FORMUL      3OF    Fe1 H4 O2 3+

RESIDUE   3OG     54
CONECT      OAA    1 CAC
CONECT      OAB    2 CAC  CAH
CONECT      CAC    3 OAA  OAB  CAD
CONECT      CAD    4 CAC  HAD HADA HADB
CONECT      CAE    4 CAF  CAS  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  OAU  HAG
CONECT      CAH    4 OAB  CAG  CAI  HAH
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT      CAS    4 CAE  CAT  HAS HASA
CONECT      CAT    3 CAS  OAU  OAV
CONECT      OAU    2 CAG  CAT
CONECT      OAV    1 CAT
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
END   
HET    3OG             54
HETSYN     3OG (5R,6S)-6-acetoy-5-hexadecanolide
HETNAM     3OG (1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acet
HETNAM   2 3OG ate
FORMUL      3OG    C18 H32 O4

RESIDUE   3OH     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    3OH             12
HETNAM     3OH 3-HYDROXY-PROPANOIC ACID
FORMUL      3OH    C3 H6 O3

RESIDUE   3OJ     30
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   O7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C18
CONECT      C6     3 C4   C5   C19
CONECT      O7     2 C2   C13
CONECT      C8     3 C9   C10  B16
CONECT      C9     3 C8   C11  C14
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 O7   C11  C12
CONECT      C14    4 C9   O15  H14 H14A
CONECT      O15    2 C14  B16
CONECT      B16    3 C8   O15  O17
CONECT      O17    2 B16 HO17
CONECT      C18    2 C5   N20
CONECT      C19    2 C6   N21
CONECT      N20    1 C18
CONECT      N21    1 C19
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO17    1 O17
END   
HET    3OJ             30
HETNAM     3OJ 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]ben
HETNAM   2 3OJ zene-1,2-dicarbonitrile
FORMUL      3OJ    C15 H9 B1 N2 O3

RESIDUE   3OK     46
CONECT      NAS    3 CAO  H1   H2
CONECT      CAO    4 NAS  CAQ  H4   H5
CONECT      CAQ    4 CAO  NAU  H6   H7
CONECT      NAU    3 CAQ  CAY  H8
CONECT      CAY    3 NAU  CAI  CBE
CONECT      CAI    3 CAY  CAJ  H9
CONECT      CBE    3 CAY  CBA  CBF
CONECT      CAJ    3 CAI  CAZ  H10
CONECT      CBA    3 CBE  OAA  CBC
CONECT      OAA    1 CBA
CONECT      CBF    3 CBE  CAZ  CBB
CONECT      CBC    3 CBA  CAW  CBD
CONECT      CAZ    3 CAJ  CBF  NAV
CONECT      CBB    3 CBF  OAB  CBD
CONECT      OAB    1 CBB
CONECT      CAW    3 CBC  OAE  CAG
CONECT      NAV    3 CAZ  CAR  H13
CONECT      OAE    2 CAW  H14
CONECT      CAG    3 CAW  CAH  H15
CONECT      CAR    4 NAV  CAP  H16  H17
CONECT      CAH    3 CAG  CAX  H18
CONECT      CAP    4 CAR  NAT  H19  H20
CONECT      CAX    3 CAH  OAF  CBD
CONECT      NAT    3 CAP  H21  H22
CONECT      OAF    2 CAX  H24
CONECT      CBD    3 CBC  CBB  CAX
CONECT      H1     1 NAS
CONECT      H2     1 NAS
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 NAU
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H13    1 NAV
CONECT      H14    1 OAE
CONECT      H15    1 CAG
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAH
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 NAT
CONECT      H22    1 NAT
CONECT      H24    1 OAF
END   
HET    3OK             46
HETNAM     3OK 1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,
HETNAM   2 3OK 10-dione
FORMUL      3OK    C18 H20 N4 O4

RESIDUE   3OL     25
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C3   H21
CONECT      C3     4 C2   O1   C4   H31
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    3OL             25
HETNAM     3OL (3R)-oct-1-en-3-ol
FORMUL      3OL    C8 H16 O1

RESIDUE   3OM     25
CONECT      C1     3 C2   H1   H1A
CONECT      O1     2 C3   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 O1   C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    3OM             25
HETNAM     3OM (3S)-1-octen-3-ol
FORMUL      3OM    C8 H16 O1

RESIDUE   3ON     74
CONECT      O1     2 C5   H1
CONECT      C5     4 O1   C4   C6   H5
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     3 C4   C11  C2
CONECT      C11    4 C3  H111 H112 H113
CONECT      C6     4 C5   C1  H6C1 H6C2
CONECT      C1     4 C6   C9   C8   C2
CONECT      C9     4 C1  H9C1 H9C2 H9C3
CONECT      C8     4 C1  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C12  H7
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C26  C25
CONECT      C26    4 C24 H261 H262 H263
CONECT      C25    3 C24  C27  H25
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  O2  H311 H312
CONECT      O2     2 C31  H2
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H2     1 O2
END   
HET    3ON             74
HETSYN     3ON (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,
HETSYN   2 3ON 16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]
HETSYN   3 3ON -3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
HETNAM     3ON (3R)-3-HYDROXY-8'-APOCAROTENOL
FORMUL      3ON    C30 H42 O2

RESIDUE   3OO     39
CONECT      BR     1 C12
CONECT      C12    3 BR   C11  C13
CONECT      C11    3 C12  C10  H1
CONECT      C10    3 C11  C9   H2
CONECT      C9     3 C10  C8   H3
CONECT      C13    3 C12  C8   H4
CONECT      C8     3 C9   C13  C7
CONECT      C7     3 C8   O    N1
CONECT      O      1 C7
CONECT      N1     3 C7   C6   H5
CONECT      C6     4 N1   C5   H6   H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      C4     4 C5   N    H10  H11
CONECT      N      3 C4   C1   H12
CONECT      C1     4 N    C3   C2   C
CONECT      C3     4 C1   H14  H15  H16
CONECT      C2     4 C1   H17  H18  H19
CONECT      C      4 C1   H20  H21  H22
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C13
CONECT      H5     1 N1
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 N
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    3OO             39
HETNAM     3OO 3-bromo-N-[3-(tert-butylamino)propyl]benzamide
FORMUL      3OO    C14 H21 Br1 N2 O1

RESIDUE   3OP     21
CONECT      C4     3 C6   C2   O13
CONECT      C5     3 C7   C3   H1
CONECT      C6     3 C4   C8   H2
CONECT      C7     3 C5   C9   H3
CONECT      C8     3 C6   C10  H4
CONECT      C9     3 C7   N11  H5
CONECT      C10    3 C8   N12  H6
CONECT      N12    2 C10  C2
CONECT      C2     3 C4   N12  H7
CONECT      O13    2 C4   C3
CONECT      C3     3 C5   O13  C1
CONECT      N11    2 C9   C1
CONECT      C1     3 C3   N11  H8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    3OP             21
HETNAM     3OP 3,3'-oxydipyridine
FORMUL      3OP    C10 H8 N2 O1

RESIDUE   3OQ     42
CONECT      C4     3 C5   C7   C3
CONECT      C5     2 C4   N6
CONECT      C7     3 C4   C8   H1
CONECT      C8     3 C7   C1   C9
CONECT      C10    4 C9   F11  H2   H3
CONECT      C15    3 C27  C16  S12
CONECT      C17    3 C18  C16  H4
CONECT      C21    4 C19  H5   H6   H7
CONECT      C22    4 F23  F24  F25  C19
CONECT      C26    3 C18  C27  H8
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C19    4 C21  C22  O20  C18
CONECT      O20    2 C19  H9
CONECT      C18    3 C17  C26  C19
CONECT      C27    3 C15  C26  H10
CONECT      C16    3 C15  C17  H11
CONECT      S12    4 C15  O13  O14  C1
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C1     3 C8   S12  C2
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      N6     1 C5
CONECT      C9     4 C8   C10  H14  H15
CONECT      F11    1 C10
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 O20
CONECT      H10    1 C27
CONECT      H11    1 C16
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
END   
HET    3OQ             42
HETNAM     3OQ 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxy
HETNAM   2 3OQ propan-2-yl]phenyl}sulfonyl)benzonitrile
FORMUL      3OQ    C18 H15 F4 N1 O3 S1

RESIDUE   3OR     51
CONECT      C4     3 C5   C26  C1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     4 C6   N8   H7   H7A
CONECT      C13    3 C3   C14  H13
CONECT      C15    3 C17  C14  I16
CONECT      C17    3 C15  C18  H17
CONECT      C20    3 C22  N8   O21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C24    4 C23  O25  H24 H24A
CONECT      C26    3 C4   O27  N28
CONECT      C1     3 C4   N2   C11
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 C13  N2   C18
CONECT      N8     3 C7   C20  O25
CONECT      C9     3 C6   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C1   C9   F12
CONECT      F12    1 C11
CONECT      C14    3 C13  C15  H14
CONECT      I16    1 C15
CONECT      C18    3 C17  C3   F19
CONECT      F19    1 C18
CONECT      O21    1 C20
CONECT      C23    4 C22  C24  H23 H23A
CONECT      O25    2 C24  N8
CONECT      O27    1 C26
CONECT      N28    3 C26  O29 HN28
CONECT      O29    2 N28  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31 HO32
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO32    1 O32
END   
HET    3OR             51
HETNAM     3OR 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr
HETNAM   2 3OR oxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
FORMUL      3OR    C20 H19 F3 I1 N3 O5

RESIDUE   3OS     49
CONECT      C4     3 C5   C1   C25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C19
CONECT      C7     3 C6   F8   C9
CONECT      C13    3 C12  C14  C16
CONECT      C15    2 C14  H15
CONECT      C17    3 C3   C16  F18
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C1     3 C4   N2   C9
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 C17  N2   C11
CONECT      F8     1 C7
CONECT      C9     3 C7   C1   F10
CONECT      F10    1 C9
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    2 C13  C15
CONECT      C16    3 C13  C17  H16
CONECT      F18    1 C17
CONECT      C19    3 C6   N20  H19
CONECT      N20    2 C19  O21
CONECT      O21    2 C22  N20
CONECT      C23    4 C22  O24  H23 H23A
CONECT      O24    2 C23 HO24
CONECT      C25    3 C4   O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  O28 HN27
CONECT      O28    2 N27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO24    1 O24
CONECT     HN27    1 N27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO31    1 O31
END   
HET    3OS             49
HETNAM     3OS 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-h
HETNAM   2 3OS ydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzami
HETNAM   3 3OS de
FORMUL      3OS    C20 H18 F3 N3 O5

RESIDUE   3OT     66
CONECT      N3     3 C21  C18  C17
CONECT      C4     3 C9   C3   C5
CONECT      N2     3 C16  C12  C15
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C4   C10  C14
CONECT      C13    3 C12  C14  N1
CONECT      C20    4 C21  O3   H19  H20
CONECT      C21    4 N3   C20  H21  H22
CONECT      C8     3 C7   C2   O2
CONECT      C18    4 N3   C19  H16  H15
CONECT      C16    4 N2   C17  H12  H11
CONECT      C19    4 C18  O3   H17  H18
CONECT      C26    3 C25  C27  H28
CONECT      C1     4 O1   H2   H1   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      O2     1 C8
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 N2   C13  C11
CONECT      C14    3 C9   C13  H10
CONECT      N1     2 C13  C15
CONECT      C15    3 N2   N1   C22
CONECT      C17    4 N3   C16  H13  H14
CONECT      O3     2 C20  C19
CONECT      C22    4 C15  C23  H23  H24
CONECT      C23    4 C22  C24  H25  H26
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C26  C24  H27
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C24  C28  H31
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H16    1 C18
CONECT      H15    1 C18
CONECT      H12    1 C16
CONECT      H11    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H28    1 C26
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
END   
HET    3OT             66
HETNAM     3OT 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenyleth
HETNAM   2 3OT yl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
FORMUL      3OT    C29 H31 N3 O3

RESIDUE   3OU     81
CONECT      C1     3 C2   N6   O8
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C24
CONECT      C5     3 C4   N6   H2
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   H3   H4   H5
CONECT      O8     1 C1
CONECT      N9     3 C2   C10  H6
CONECT      C10    3 N9   C11  N15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  N15  H9
CONECT      N15    2 C10  C14
CONECT      C16    3 C13  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C23
CONECT      C19    4 N18  C20  H10  H11
CONECT      C20    4 C19  O21  H12  H13
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  H14  H15
CONECT      C23    4 N18  C22  H16  H17
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  N31
CONECT      C29    3 C24  C28  C30
CONECT      C30    4 C29  O45  H21  H22
CONECT      N31    3 C28  C32  C34
CONECT      C32    4 N31  C33  H23  H24
CONECT      C33    4 C32  C36  H25  H26
CONECT      C34    3 N31  C35  O44
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C33  C35  C37
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  C39  N41
CONECT      C39    3 C38  C40  H28
CONECT      C40    3 C35  C39  H29
CONECT      N41    3 C38  C42  C43
CONECT      C42    4 N41  H30  H31  H32
CONECT      C43    4 N41  H33  H34  H35
CONECT      O44    1 C34
CONECT      O45    2 C30  H36
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C37
CONECT      H28    1 C39
CONECT      H29    1 C40
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H33    1 C43
CONECT      H34    1 C43
CONECT      H35    1 C43
CONECT      H36    1 O45
END   
HET    3OU             81
HETNAM     3OU 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[
HETNAM   2 3OU 5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6
HETNAM   3 3OU -dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2
HETNAM   4 3OU H)-one
FORMUL      3OU    C34 H36 N6 O5

RESIDUE   3OV     79
CONECT      C1     3 C2   N6   O8
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C24
CONECT      C5     3 C4   N6   H2
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   H3   H4   H5
CONECT      O8     1 C1
CONECT      N9     3 C2   C10  H6
CONECT      C10    3 N9   C11  N15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  N15  H9
CONECT      N15    2 C10  C14
CONECT      C16    3 C13  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C23
CONECT      C19    4 N18  C20  H10  H11
CONECT      C20    4 C19  O21  H12  H13
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  H14  H15
CONECT      C23    4 N18  C22  H16  H17
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  N31
CONECT      C29    3 C24  C28  C30
CONECT      C30    4 C29  O45  H21  H22
CONECT      N31    3 C28  C32  C34
CONECT      C32    3 N31  C33  H23
CONECT      C33    3 C32  C36  H24
CONECT      C34    3 N31  C35  O44
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C33  C35  C37
CONECT      C37    3 C36  C38  H25
CONECT      C38    3 C37  C39  N41
CONECT      C39    3 C38  C40  H26
CONECT      C40    3 C35  C39  F46
CONECT      N41    3 C38  C42  C43
CONECT      C42    4 N41  H27  H28  H29
CONECT      C43    4 N41  H30  H31  H32
CONECT      O44    1 C34
CONECT      O45    2 C30  H33
CONECT      F46    1 C40
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C37
CONECT      H26    1 C39
CONECT      H27    1 C42
CONECT      H28    1 C42
CONECT      H29    1 C42
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 C43
CONECT      H33    1 O45
END   
HET    3OV             79
HETNAM     3OV 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-me
HETNAM   2 3OV thyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-
HETNAM   3 3OV 6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-
HETNAM   4 3OV one
FORMUL      3OV    C34 H33 F1 N6 O5

RESIDUE   3OW     97
CONECT      N1     3 C2   C25  HN1
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   C4   O8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     3 C5   O12  N18
CONECT      C7     4 C2   O13  H7   H7A
CONECT      O8     2 C3   HO8
CONECT      C9     4 C5   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      O12    1 C6
CONECT      O13    2 C7   C43
CONECT      C14    4 C15  N18  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      N18    3 C6   C14 HN18
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 N1   C19  O32
CONECT      C26    3 C23  O31  N35
CONECT      N27    3 C21  C28  S29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      S29    4 N27  C30  O33  O34
CONECT      C30    4 S29  H30 H30A H30B
CONECT      O31    1 C26
CONECT      O32    1 C25
CONECT      O33    1 S29
CONECT      O34    1 S29
CONECT      N35    3 C26  C36 HN35
CONECT      C36    4 N35  C37  C44  H36
CONECT      C37    3 C36  C41  C42
CONECT      C38    3 C39  C42  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C37  C40  H41
CONECT      C42    3 C37  C38  H42
CONECT      C43    4 O13  C38  H43 H43A
CONECT      C44    3 C36  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    3OW             97
HETNAM     3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[met
HETNAM   2 3OW hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,
HETNAM   3 3OW 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8
HETNAM   4 3OW ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide
FORMUL      3OW    C37 H48 N4 O7 S1

RESIDUE   3OX     97
CONECT      N1     3 C2   C25  HN1
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   C4   O8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     3 C5   O12  N18
CONECT      C7     4 C2   O13  H7   H7A
CONECT      O8     2 C3   HO8
CONECT      C9     4 C5   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      O12    1 C6
CONECT      O13    2 C7   C43
CONECT      C14    4 C15  N18  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      N18    3 C6   C14 HN18
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 N1   C19  O32
CONECT      C26    3 C23  O31  N35
CONECT      N27    3 C21  C28  S29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      S29    4 N27  C30  O33  O34
CONECT      C30    4 S29  H30 H30A H30B
CONECT      O31    1 C26
CONECT      O32    1 C25
CONECT      O33    1 S29
CONECT      O34    1 S29
CONECT      N35    3 C26  C36 HN35
CONECT      C36    4 N35  C37  C44  H36
CONECT      C37    3 C36  C41  C42
CONECT      C38    3 C39  C42  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C37  C40  H41
CONECT      C42    3 C37  C38  H42
CONECT      C43    4 O13  C38  H43 H43A
CONECT      C44    3 C36  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    3OX             97
HETNAM     3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[met
HETNAM   2 3OX hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,
HETNAM   3 3OX 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8
HETNAM   4 3OX ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide
FORMUL      3OX    C37 H48 N4 O7 S1

RESIDUE   3OY     77
CONECT      C1     3 N2   C3   H1
CONECT      N2     2 C1   C4
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 N2   C6   O12
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9  BR11
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT     BR11    1 C7
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  C14  C17  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  C18  H15
CONECT      N16    3 C15  C17  C35
CONECT      C17    4 C13  N16  H17 H17A
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21 HN20
CONECT      C21    4 N20  C22  C23  C26
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C21  C22  H23 H23A
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  H25 H25A
CONECT      C26    3 C21  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  S29 HN28
CONECT      S29    4 N28  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    4 S29  C33  C34  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C32  C33  H34 H34A
CONECT      C35    3 N16  O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  N38  C39  H37
CONECT      N38    3 C37  C40 HN38
CONECT      C39    4 C37  H39 H39A H39B
CONECT      C40    3 N38  O41  C42
CONECT      O41    1 C40
CONECT      C42    4 C40  C43  H42 H42A
CONECT      C43    4 C42  H43 H43A H43B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN28    1 N28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    3OY             77
HETNAM     3OY N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)o
HETNAM   2 3OY xy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-eth
HETNAM   3 3OY enylcyclopropyl}-L-prolinamide
FORMUL      3OY    C29 H34 Br1 N5 O7 S1

RESIDUE   3OZ     55
CONECT      C1     3 C2   C3   N9
CONECT      C2     3 C1   C4   CL8
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   CL7
CONECT      CL7    1 C6
CONECT      CL8    1 C2
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 N9   C11  O12
CONECT      C11    4 C10  C13  N16  H11
CONECT      O12    1 C10
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  C21
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C11  C15  C17
CONECT      C17    4 N16  C26  H17 H17A
CONECT      C18    3 C13  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C22    3 C23  C24  C28
CONECT      C23    3 C22  C25  O29
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C17  C24  C27
CONECT      C27    3 C25  C26  H27
CONECT      C28    4 C22  H28 H28A H28B
CONECT      O29    2 C23  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    3 C30  O32  O33
CONECT      O32    2 C31 HO32
CONECT      O33    1 C31
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO32    1 O32
END   
HET    3OZ             55
HETNAM     3OZ [4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro
HETNAM   2 3OZ -2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
FORMUL      3OZ    C25 H22 Cl2 N2 O4

RESIDUE   3P0     85
CONECT      C1     3 C2   C5   N7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N6   H2
CONECT      C5     3 C1   N6   O28
CONECT      N6     3 C4   C5   C27
CONECT      N7     3 C1   C29  H3
CONECT      C8     3 C3   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  N14
CONECT      C13    3 C8   C12  C25
CONECT      N14    3 C12  C15  C17
CONECT      C15    4 N14  C16  H7   H8
CONECT      C16    4 C15  C19  H9   H10
CONECT      C17    3 N14  C18  O24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C16  C18  C20
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  C41
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C18  C22  F47
CONECT      O24    1 C17
CONECT      C25    4 C13  O26  H13  H14
CONECT      O26    2 C25  H15
CONECT      C27    4 N6   H16  H17  H18
CONECT      O28    1 C5
CONECT      C29    3 N7   C30  N34
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  C33  N35
CONECT      C33    3 C32  N34  H21
CONECT      N34    2 C29  C33
CONECT      N35    3 C32  C36  C40
CONECT      C36    4 N35  C37  H22  H23
CONECT      C37    4 C36  N38  H24  H25
CONECT      N38    3 C37  C39  C46
CONECT      C39    4 N38  C40  H27  H28
CONECT      C40    4 N35  C39  H29  H30
CONECT      C41    4 C21  C42  C43  C44
CONECT      C42    2 C41  N45
CONECT      C43    4 C41  H31  H32  H33
CONECT      C44    4 C41  H34  H35  H36
CONECT      N45    1 C42
CONECT      C46    4 N38  H37  H38  H39
CONECT      F47    1 C23
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 N7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 O26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C33
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C43
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C46
CONECT      H38    1 C46
CONECT      H39    1 C46
END   
HET    3P0             85
HETNAM     3P0 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-m
HETNAM   2 3P0 ethylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihyd
HETNAM   3 3P0 ropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquino
HETNAM   4 3P0 lin-6-yl}-2-methylpropanenitrile
FORMUL      3P0    C36 H38 F1 N7 O3

RESIDUE   3P1     52
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C4     3 N1   C8   N15
CONECT      N5     3 C6   C9   C10
CONECT      C6     3 N5   N7   N16
CONECT      N7     2 C6   C8
CONECT      C8     3 C4   N7   C9
CONECT      C9     3 N3   N5   C8
CONECT      C10    4 N5   O11  C14  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C28  H12
CONECT      C13    4 C12  C14  O30  H13
CONECT      C14    4 C10  C13  O31  H14
CONECT      N15    3 C4  HN15 HN1A
CONECT      N16    3 C6   C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  N19  C21
CONECT      N19    2 C18  C23
CONECT      C20    3 C21  C22  H20
CONECT      C21    3 C18  C20  H21
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 N19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C12  O29  H28 H28A
CONECT      O29    2 C28 HO29
CONECT      O30    2 C13 HO30
CONECT      O31    2 C14 HO31
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO29    1 O29
CONECT     HO30    1 O30
CONECT     HO31    1 O31
END   
HET    3P1             52
HETNAM     3P1 8-[(quinolin-2-ylmethyl)amino]adenosine
FORMUL      3P1    C20 H21 N7 O4

RESIDUE   3P2     50
CONECT      O1     2 C2   N1
CONECT      C2     3 O1   C3   C6
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   N1
CONECT      C5     4 C4   H1   H2   H3
CONECT      C6     4 C2   H4   H5   H6
CONECT      C8     3 C3   C13  C9
CONECT      C13    3 C8   C12  H7
CONECT      C14    3 C18  C11  N2
CONECT      C16    3 N2   N3   C25
CONECT      C18    3 C14  N3   N29
CONECT      N1     2 O1   C4
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C14  C10  C12
CONECT      C12    3 C13  C11  H10
CONECT      N2     2 C14  C16
CONECT      N3     3 C16  C18  C28
CONECT      C25    3 C16  N26  H11
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  H12
CONECT      C28    3 N3   C27  H13
CONECT      N29    3 C18  C30  H14
CONECT      C30    4 N29  C31  C32  C33
CONECT      C31    4 C30  H15  H16  H17
CONECT      C32    4 C30  H18  H19  H20
CONECT      C33    4 C30  H21  H22  H23
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 N29
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C33
END   
HET    3P2             50
HETNAM     3P2 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]
HETNAM   2 3P2 imidazo[1,2-a]pyrazin-3-amine
FORMUL      3P2    C21 H23 N5 O1

RESIDUE   3P3     45
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04 HN03
CONECT      O04    2 N03 HO04
CONECT      C05    4 C02  N06  C25  H05
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      C15    2 C12  C16
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C18    2 C17  C19
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C05  C26  O27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    2 C25 HO27
CONECT     HN03    1 N03
CONECT     HO04    1 O04
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
END   
HET    3P3             45
HETNAM     3P3 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-p
HETNAM   2 3P3 henylbuta-1,3-diyn-1-yl)benzamide
FORMUL      3P3    C21 H18 N2 O4

RESIDUE   3P4     61
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   N2   C4
CONECT      C3     3 C1   N3   C5
CONECT      N1     2 C1   C6
CONECT      N2     3 C2   N3   C7
CONECT      C4     4 C2   C8  H4C1 H4C2
CONECT      N3     3 C3   N2   H3
CONECT      C5     3 C3   N4   O1
CONECT      C6     3 N1   N4   C9
CONECT      C7     4 N2   C10  C11  H7
CONECT      C8     4 C4  H8C1 H8C2 H8C3
CONECT      N4     3 C5   C6   H4
CONECT      O1     1 C5
CONECT      C9     3 C6   C12  C13
CONECT      C10    4 C7   N5  H101 H102
CONECT      C11    4 C7   N5  H111 H112
CONECT      C12    3 C9   N6   O2
CONECT      C13    3 C9   C14  H13
CONECT      N5     3 C10  C11  C15
CONECT      N6     2 C12  C16
CONECT      O2     2 C12  C17
CONECT      C14    3 C13  C16  C20
CONECT      C15    4 N5   C18 H151 H152
CONECT      C16    3 N6   C14  H16
CONECT      C17    4 O2   C19 H171 H172
CONECT      C20    3 C14  O3   C23
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    4 C17  C21 H191 H192
CONECT      O3     2 C20  HA
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C23    3 C20 H231 H232
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H4     1 N4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 O3
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    3P4             61
HETSYN     3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-
HETSYN   2 3P4 AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7
HETSYN   3 3P4 -ONE
HETNAM     3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]
HETNAM   2 3P4 -3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7
HETNAM   3 3P4 H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
FORMUL      3P4    C23 H29 N6 O3 1+

RESIDUE   3P5     55
CONECT      BR1    1 C2
CONECT      C2     3 BR1  C3   C9
CONECT      C3     3 C2   C4   O54
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C2   C8   H9
CONECT      C11    4 C8   C14  H11 H11A
CONECT      C14    4 C11  C16  C24  H14
CONECT      C16    4 C14  C18  O52  H16
CONECT      C18    4 C16  C20  N29  H18
CONECT      C20    4 C18  S23  H20 H20A
CONECT      S23    4 C20  C24  O27  O28
CONECT      C24    4 C14  S23  H24 H24A
CONECT      O27    1 S23
CONECT      O28    1 S23
CONECT      N29    3 C18  C31 HN29
CONECT      C31    4 N29  C34  H31 H31A
CONECT      C34    3 C31  C35  C42
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C38  C44
CONECT      C38    3 C37  C40  H38
CONECT      C40    3 C38  C42  H40
CONECT      C42    3 C34  C40  H42
CONECT      C44    4 C37  C46  C49  H44
CONECT      C46    4 C44  C49  H46 H46A
CONECT      C49    4 C44  C46  H49 H49A
CONECT      O52    2 C16 HO52
CONECT      O54    2 C3  HO54
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     HO52    1 O52
CONECT     HO54    1 O54
END   
HET    3P5             55
HETNAM     3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropy
HETNAM   2 3P5 lbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      3P5    C22 H26 Br1 N1 O4 S1

RESIDUE   3P6     63
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C33  C34
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   N5   C31
CONECT      N5     3 C4   N6   H6
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   C31
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H7
CONECT      C11    3 N10  C12  C15
CONECT      C12    3 C11  N13  H8
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C15  C16
CONECT      C15    3 C11  N14  H9
CONECT      C16    4 N14  C17  C25  H10
CONECT      C17    4 C16  C18  S22  H11
CONECT      C18    4 C17  C19  H12  H13
CONECT      C19    4 C18  C20  H14  H15
CONECT      C20    4 C19  C21  H16  H17
CONECT      C21    4 C20  S22  H18  H19
CONECT      S22    4 C17  C21  O23  O24
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    3 C16  C26  C30
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C28  C30  H23
CONECT      C30    3 C25  C29  H24
CONECT      C31    3 C4   C7   C32
CONECT      C32    4 C31  C33  H25  H26
CONECT      C33    4 C2   C32  C34  H27
CONECT      C34    4 C2   C33  F35  F36
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N5
CONECT      H7     1 N10
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
END   
HET    3P6             63
HETNAM     3P6 (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thio
HETNAM   2 3P6 pyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluor
HETNAM   3 3P6 o-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol
HETNAM   4 3P6 e-3-carboxamide
FORMUL      3P6    C25 H27 F2 N5 O3 S1

RESIDUE   3P7     47
CONECT      C1     3 O1   C2   H20
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   O61
CONECT      N2     3 C2   C21  H1
CONECT      C3     4 C2   O4   N8   H2
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H3   H4
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   N8
CONECT      C8     3 C7   O81  O82
CONECT      N8     2 C3   C7
CONECT      C9     3 C6   H6   H7
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23  C29  H9
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H10
CONECT      C25    3 C24  C26  H11
CONECT      C26    3 C25  O26  C27
CONECT      O26    2 C26  H12
CONECT      C27    3 C26  C28  H13
CONECT      C28    3 C23  C27  H14
CONECT      C29    3 C22  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  H15
CONECT      O61    2 C2   C62
CONECT      C62    4 O61  H16  H17  H18
CONECT      O81    1 C8
CONECT      O82    2 C8   H19
CONECT      H1     1 N2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 O26
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 O31
CONECT      H16    1 C62
CONECT      H17    1 C62
CONECT      H18    1 C62
CONECT      H19    1 O82
CONECT      H20    1 C1
END   
HET    3P7             47
HETSYN     3P7 MOXALACTAM DERIVATIVE (open form)
HETNAM     3P7 (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acet
HETNAM   2 3P7 yl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihyd
HETNAM   3 3P7 ro-2H-1,3 -oxazine-4-carboxylic acid
FORMUL      3P7    C18 H18 N2 O9

RESIDUE   3P8      8
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     4 C1   H4   H5   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 N1
END   
HET    3P8              8
HETSYN     3P8 methanaminium
HETNAM     3P8 methylammonium ion
FORMUL      3P8    C1 H6 N1 1+

RESIDUE   3P9     33
CONECT      O3     2 C7   H1
CONECT      C7     4 O3   C8   C6   H2
CONECT      C8     4 C7   H3   H4   H5
CONECT      C6     4 C7   O2   H6   H7
CONECT      O2     2 C6   C4
CONECT      C4     4 O2   C5   C3   H8
CONECT      C5     4 C4   H9   H10  H11
CONECT      C3     4 C4   O1   H12  H13
CONECT      O1     2 C3   C1
CONECT      C1     4 O1   C2   C    H14
CONECT      C2     4 C1   H15  H16  H17
CONECT      C      4 C1   O    H18  H19
CONECT      O      2 C    H20
CONECT      H1     1 O3
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 O
END   
HET    3P9             33
HETSYN     3P9 Polypropyleneglycol
HETNAM     3P9 (2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}p
HETNAM   2 3P9 ropan-1-ol
FORMUL      3P9    C9 H20 O4

RESIDUE   3PA     24
CONECT      C1A    4 C2A  C5A  H11  H21
CONECT      C2A    4 C1A  C3A  H12  H22
CONECT      C3A    4 C2A  C4A  C6A  HC3
CONECT      C4A    4 C3A  C5A  H14  H24
CONECT      C5A    4 C1A  C4A  H15  H25
CONECT      C6A    4 C3A  C7A  H16  H26
CONECT      C7A    4 C6A  C8A  H17  H27
CONECT      C8A    3 C7A  O9A  O10
CONECT      O9A    1 C8A
CONECT      O10    2 C8A  H10
CONECT      H11    1 C1A
CONECT      H21    1 C1A
CONECT      H12    1 C2A
CONECT      H22    1 C2A
CONECT      HC3    1 C3A
CONECT      H14    1 C4A
CONECT      H24    1 C4A
CONECT      H15    1 C5A
CONECT      H25    1 C5A
CONECT      H16    1 C6A
CONECT      H26    1 C6A
CONECT      H17    1 C7A
CONECT      H27    1 C7A
CONECT      H10    1 O10
END   
HET    3PA             24
HETNAM     3PA 3-CYCLOPENTYL-PROPIONIC ACID
FORMUL      3PA    C8 H14 O2

RESIDUE   3PB     20
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   O1P  H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      O1P    2 C3   P
CONECT      P      4 O1P  O4P  O2P  O3P
CONECT      O4P    2 P   HO4P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
xxCONECT     HO4P    1 O4P
xxCONECT     HO3P    1 O3P
END   
HET    3PB             20
HETNAM     3PB (3R)-3-(phosphonooxy)butanoic acid
FORMUL      3PB    C4 H9 O6 P1

RESIDUE   3PC     72
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  O7   O6
CONECT      O7     1 C10
CONECT      O6     2 C10  C9
CONECT      C9     4 O6   C8   H91  H92
CONECT      C8     4 C9   O5   C7   H8
CONECT      O5     2 C8   C16
CONECT      C16    3 O5   O8   C17
CONECT      O8     1 C16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   P1   H61  H62
CONECT      P1     4 C6   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O1     2 P1   C5
CONECT      C5     4 O1   C4   H51  H52
CONECT      C4     4 C5   N1   H41  H42
CONECT      N1     4 C4   C1   C2   C3
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    3PC             72
HETNAM     3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
FORMUL      3PC    C21 H42 N1 O7 P1

RESIDUE   3PD     37
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  P
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      P      4 O3'  O1P  O2P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O1     1 P
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    3PD             37
HETSYN     3PD 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE
HETNAM     3PD 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIH
HETNAM   2 3PD YDRO-6H-PURIN-6-ONE
FORMUL      3PD    C10 H14 N5 O7 P1

RESIDUE   3PE    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN1  HN2
CONECT      O11    2 P    C1
CONECT      O12    2 P    H1
CONECT      O13    2 P    C11
CONECT      O14    1 P
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
xxCONECT      H1     1 O12
END   
HET    3PE            133
HETSYN     3PE 3-SN-PHOSPHATIDYLETHANOLAMINE; 1,2-DIACYL-SN-GLYCERO-3-
HETSYN   2 3PE PHOSPHOETHANOLAMINE
HETNAM     3PE 1,2-Distearoyl-sn-glycerophosphoethanolamine
FORMUL      3PE    C41 H82 N1 O8 P1

RESIDUE   3PF     22
CONECT      CAA    4 NAL  HAA HAAA HAAB
CONECT      OAB    1 CAI
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAF    3 CAD  CAK  HAF
CONECT      CAG    4 CAJ  NAL  HAG HAGA
CONECT      NAH    3 CAI  CAK HNAH
CONECT      CAI    3 OAB  NAH  NAL
CONECT      CAJ    3 CAE  CAG  CAK
CONECT      CAK    3 CAF  NAH  CAJ
CONECT      NAL    3 CAA  CAG  CAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAH    1 NAH
END   
HET    3PF             22
HETNAM     3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one
FORMUL      3PF    C9 H10 N2 O1

RESIDUE   3PG     18
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    3PG             18
HETNAM     3PG 3-PHOSPHOGLYCERIC ACID
FORMUL      3PG    C3 H7 O7 P1

RESIDUE   3PH    125
CONECT      O13    2 P    H13
CONECT      P      4 O13  O14  O12  O11
CONECT      O14    2 P    H77
CONECT      O12    1 P
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
xxCONECT      H13    1 O13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
xxCONECT      H77    1 O14
END   
HET    3PH            125
HETSYN     3PH PHOSPHATIDIC ACID
HETNAM     3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE
FORMUL      3PH    C39 H77 O8 P1

RESIDUE   3PI     74
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O13    2 P1   C7
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5   H52
CONECT      O53    2 P5   H53
CONECT      C7     4 O13  C8   H71  H72
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H91  H92
CONECT      C10    4 C11  O15  O16  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C15  O14  O17
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O14    2 C8   C14
CONECT      O15    2 C9   C10
CONECT      O16    2 C10  H16
CONECT      O17    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT      H11    1 O11
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
xxCONECT      H52    1 O52
xxCONECT      H53    1 O53
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H16    1 O16
END   
HET    3PI             74
HETNAM     3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,
HETNAM   2 3PI 4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOS
HETNAM   3 3PI PHORYL)OXY]METHYL}ETHYL BUTYRATE
FORMUL      3PI    C17 H35 O19 P3

RESIDUE   3PJ     69
CONECT      N1     3 C12  HN1 HN1A
CONECT      C2     3 CAV  CBV  H2
CONECT      C4     3 C5   CAV  CBW
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CBV  H6
CONECT      C8     4 F21  F22  F23  CBZ
CONECT      C10    4 C12  C32  H10 H10A
CONECT      O10    2 CBZ HO10
CONECT      C12    3 N1   C10  OAI
CONECT      N12    3 C14  C15  CBW
CONECT      O13    1 CBW
CONECT      C14    4 N12  C16  C20  H14
CONECT      C15    4 N12  C24  C25  H15
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C26  C32
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C14  C19  H20 H20A
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      F23    1 C8
CONECT      C24    4 C15  C25  H24 H24A
CONECT      C25    4 C15  C24  H25 H25A
CONECT      C26    3 C18  C27  CAW
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CAW  H30
CONECT      C32    4 C10  C18  H32 H32A
CONECT      OAI    1 C12
CONECT      CAV    3 C2   C4   HAV
CONECT      CAW    3 C26  C30  HAW
CONECT      CBU    4 CBZ  HBU HBUA HBUB
CONECT      CBV    3 C2   C6   CBZ
CONECT      CBW    3 C4   N12  O13
CONECT      CBZ    4 C8   O10  CBU  CBV
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO10    1 O10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT     HBUB    1 CBU
END   
HET    3PJ             69
HETSYN     3PJ N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-
HETSYN   2 3PJ N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-
HETSYN   3 3PJ yl)benzamide
HETNAM     3PJ N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-
HETNAM   2 3PJ cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle
HETNAM   3 3PJ thyl]benzamide
FORMUL      3PJ    C28 H33 F3 N2 O3

RESIDUE   3PK     44
CONECT      CA1    3 OA1  CA2  OG1
CONECT      OA1    1 CA1
CONECT      CA2    4 CA1  CA3 H1A2 H2A2
CONECT      CA3    4 CA2  CA4 H1A3 H2A3
CONECT      CA4    4 CA3  CA5 H1A4 H2A4
CONECT      CA5    4 CA4 H1A5 H2A5 H3A5
CONECT      CB1    3 OB1  CB2  OG2
CONECT      OB1    1 CB1
CONECT      CB2    4 CB1  CB3 H1B2 H2B2
CONECT      CB3    4 CB2  CB4 H1B3 H2B3
CONECT      CB4    4 CB3  CB5  HB4  H25
CONECT      CB5    4 CB4  CB6  HB5  H26
CONECT      CB6    4 CB5 H1B6 H2B6 H3B6
CONECT      CG1    4 OG1  CG2 H1G1 H2G1
CONECT      OG1    2 CA1  CG1
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2 H1G3 H2G3 H3G3
CONECT     H1A2    1 CA2
CONECT     H2A2    1 CA2
CONECT     H1A3    1 CA3
CONECT     H2A3    1 CA3
CONECT     H1A4    1 CA4
CONECT     H2A4    1 CA4
CONECT     H1A5    1 CA5
CONECT     H2A5    1 CA5
CONECT     H3A5    1 CA5
CONECT     H1B2    1 CB2
CONECT     H2B2    1 CB2
CONECT     H1B3    1 CB3
CONECT     H2B3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     H1B6    1 CB6
CONECT     H2B6    1 CB6
CONECT     H3B6    1 CB6
CONECT     H1G1    1 CG1
CONECT     H2G1    1 CG1
CONECT      HG2    1 CG2
CONECT     H1G3    1 CG3
CONECT     H2G3    1 CG3
CONECT     H3G3    1 CG3
CONECT      H25    1 CB4
CONECT      H26    1 CB5
END   
HET    3PK             44
HETNAM     3PK (2S)-1-(pentanoyloxy)propan-2-yl hexanoate
FORMUL      3PK    C14 H26 O4

RESIDUE   3PL     20
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    3PL             20
HETNAM     3PL 3-PHENYLPROPANAL
FORMUL      3PL    C9 H10 O1

RESIDUE   3PM     26
CONECT      N      3 CA   HN9  H2
CONECT      CA     4 N    C11  C    H10
CONECT      C11    4 CA   O12  H11 H11A
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C15  C16  C14
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN9    1 N
CONECT      H10    1 CA
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3PM             26
HETNAM     3PM O-tert-butyl-D-serine
FORMUL      3PM    C7 H15 N1 O3

RESIDUE   3PO     18
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA  HO5'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
xxCONECT     HO5'    1 O5'
END   
HET    3PO             18
HETNAM     3PO TRIPHOSPHATE
FORMUL      3PO    H5 O10 P3

RESIDUE   3PP     16
CONECT      CB     4 CG   P   HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      P      4 CB   O1   O2   O3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HE2    1 OE2
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
END   
HET    3PP             16
HETSYN     3PP 2-CARBOXYETHYLPHOSPHONIC ACID
HETNAM     3PP 3-PHOSPHONOPROPANOIC ACID
FORMUL      3PP    C3 H7 O5 P1

RESIDUE   3PQ     35
CONECT      C7     3 N1   C5   O8
CONECT      C6     4 C5   H1   H2   H3
CONECT      N1     3 C7   C2   H4
CONECT      C5     4 C7   C6   C9   N4
CONECT      C2     3 N1   N4   O3
CONECT      C16    3 C17  C15  H5
CONECT      C21    3 C20  C15  H6
CONECT      C17    3 C16  C18  H7
CONECT      C20    3 C21  C18  H8
CONECT      C13    4 C11  O14  H9   H10
CONECT      C9     4 C5   N10  H11  H12
CONECT      C15    3 C16  C21  O14
CONECT      C18    3 C17  C20  CL1
CONECT      C11    3 C13  N10  O12
CONECT      N4     3 C5   C2   H13
CONECT      N10    3 C9   C11  H14
CONECT      O8     1 C7
CONECT      O3     1 C2
CONECT      O12    1 C11
CONECT      O14    2 C13  C15
CONECT      CL1    1 C18
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C16
CONECT      H6     1 C21
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N4
CONECT      H14    1 N10
END   
HET    3PQ             35
HETNAM     3PQ 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazol
HETNAM   2 3PQ idin-4-yl]methyl}acetamide
FORMUL      3PQ    C13 H14 Cl1 N3 O4

RESIDUE   3PS     38
CONECT      C1     4 C9   H1   H1A  H1B
CONECT      N2     2 C3   C9
CONECT      C3     3 N2   N4   C5
CONECT      N4     3 C3   HN4 HN4A
CONECT      C5     3 C3   C6   C12
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C11  C13
CONECT      N8     2 C6   C9
CONECT      C9     3 C1   N2   N8
CONECT      C10    3 C11  C12  H10
CONECT      C11    3 C7   C10  H11
CONECT      C12    3 C5   C10  H12
CONECT      C13    3 C7   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  O22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    3PS             38
HETNAM     3PS 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8
HETNAM   2 3PS -carboxamide
FORMUL      3PS    C16 H15 N5 O2

RESIDUE   3PT     72
CONECT      O0H    1 C0G
CONECT      C0G    3 O0H  C0I  O0D
CONECT      C0I    4 C0G  C0J  H1   H2
CONECT      C0J    4 C0I  C0K  H3   H4
CONECT      C0K    4 C0J  H5   H6   H7
CONECT      O0D    2 C0G  C0C
CONECT      C0C    4 O0D  C0E  C0B  H8
CONECT      C0E    4 C0C  O0F  H9   H10
CONECT      O0F    2 C0E  C0L
CONECT      C0L    3 O0F  C0N  O0M
CONECT      C0N    4 C0L  C0P  H11  H12
CONECT      C0P    4 C0N  C0Q  H13  H14
CONECT      C0Q    4 C0P  H15  H16  H17
CONECT      O0M    1 C0L
CONECT      C0B    4 C0C  OP1  H18  H19
CONECT      OP1    2 C0B  P1
CONECT      P1     4 OP1  OP3  OP2  O1
CONECT      OP3    2 P1   H20
CONECT      OP2    1 P1
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   C6   H21
CONECT      C2     4 C1   O2   C3   H22
CONECT      O2     2 C2   H23
CONECT      C3     4 C2   O3   C4   H24
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O12  O10  O11
CONECT      O12    2 P3   H25
CONECT      O10    1 P3
CONECT      O11    2 P3   H26
CONECT      C4     4 C3   O4   C5   H27
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP4  OP6  OP5
CONECT      OP4    2 P4   H28
CONECT      OP6    2 P4   H29
CONECT      OP5    1 P4
CONECT      C5     4 C4   O5   C6   H30
CONECT      O5     2 C5   H31
CONECT      C6     4 C1   C5   O6   H32
CONECT      O6     2 C6   H33
CONECT      H1     1 C0I
CONECT      H2     1 C0I
CONECT      H3     1 C0J
CONECT      H4     1 C0J
CONECT      H5     1 C0K
CONECT      H6     1 C0K
CONECT      H7     1 C0K
CONECT      H8     1 C0C
CONECT      H9     1 C0E
CONECT      H10    1 C0E
CONECT      H11    1 C0N
CONECT      H12    1 C0N
CONECT      H13    1 C0P
CONECT      H14    1 C0P
CONECT      H15    1 C0Q
CONECT      H16    1 C0Q
CONECT      H17    1 C0Q
CONECT      H18    1 C0B
CONECT      H19    1 C0B
xxCONECT      H20    1 OP3
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 O2
CONECT      H24    1 C3
xxCONECT      H25    1 O12
xxCONECT      H26    1 O11
CONECT      H27    1 C4
xxCONECT      H28    1 OP4
xxCONECT      H29    1 OP6
CONECT      H30    1 C5
CONECT      H31    1 O5
CONECT      H32    1 C6
CONECT      H33    1 O6
END   
HET    3PT             72
HETNAM     3PT (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydr
HETNAM   2 3PT oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}
HETNAM   3 3PT propane-1,2-diyl dibutanoate
FORMUL      3PT    C17 H33 O19 P3

RESIDUE   3PU     37
CONECT      C7     4 C16  N20  H1   H2
CONECT      C6     3 C10  C11  H3
CONECT      C1     3 C2   C8   H4
CONECT      C5     3 C8   C10  H5
CONECT      C4     3 C3   S25  H6
CONECT      C3     3 C4   N17  H7
CONECT      C2     3 C1   C9   H8
CONECT      C8     3 C1   C5   CL2
CONECT      C9     3 C2   C10  O24
CONECT      C10    3 C6   C5   C9
CONECT      C11    3 C6   C15  O24
CONECT      C12    3 C16  N17  S25
CONECT      C13    3 C16  N18  O21
CONECT      C14    3 N18  N19  O22
CONECT      C15    3 C11  N20  O23
CONECT      C16    4 C7   C12  C13  N19
CONECT      N17    2 C3   C12
CONECT      N18    3 C13  C14  H9
CONECT      N19    3 C14  C16  H10
CONECT      N20    3 C7   C15  H11
CONECT      O21    1 C13
CONECT      O22    1 C14
CONECT      O23    1 C15
CONECT      O24    2 C9   C11
CONECT      S25    2 C4   C12
CONECT      CL2    1 C8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 N18
CONECT      H10    1 N19
CONECT      H11    1 N20
END   
HET    3PU             37
HETNAM     3PU 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazo
HETNAM   2 3PU lidin-4-yl]methyl}-1-benzofuran-2-carboxamide
FORMUL      3PU    C16 H11 Cl1 N4 O4 S1

RESIDUE   3PW     41
CONECT      C4     3 C5   N18  H1
CONECT      C5     3 C4   N22  H2
CONECT      C6     3 C9   C11  H3
CONECT      C7     3 C11  C12  H4
CONECT      C8     4 C17  N21  H5   H6
CONECT      C10    3 C3   C11  O26
CONECT      C13    3 C17  N18  N22
CONECT      C15    3 N19  N20  O24
CONECT      C17    4 C8   C13  C14  N20
CONECT      C1     4 N22  H7   H8   H9
CONECT      C2     3 C3   C9   H10
CONECT      C3     3 C10  C2   H11
CONECT      C9     3 C6   C2   CL2
CONECT      C11    3 C6   C7   C10
CONECT      C12    3 C7   C16  O26
CONECT      C14    3 C17  N19  O23
CONECT      C16    3 C12  N21  O25
CONECT      N18    2 C4   C13
CONECT      N19    3 C15  C14  H12
CONECT      N20    3 C15  C17  H13
CONECT      N21    3 C8   C16  H14
CONECT      N22    3 C5   C13  C1
CONECT      O23    1 C14
CONECT      O24    1 C15
CONECT      O25    1 C16
CONECT      O26    2 C10  C12
CONECT      CL2    1 C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 N19
CONECT      H13    1 N20
CONECT      H14    1 N21
END   
HET    3PW             41
HETNAM     3PW 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dio
HETNAM   2 3PW xoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
FORMUL      3PW    C17 H14 Cl1 N5 O4

RESIDUE   3PX     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   OB1  HB
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OB1    2 CB   CB2
CONECT      CB2    4 OB1  CB3  CB4  HB2
CONECT      CB3    4 CB2  HB3 HB3A HB3B
CONECT      CB4    4 CB2  HB4 HB4A HB4B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT     HB3B    1 CB3
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT     HB4B    1 CB4
CONECT      HXT    1 OXT
END   
HET    3PX             27
HETNAM     3PX (3S)-3-(propan-2-yloxy)-L-proline
FORMUL      3PX    C8 H15 N1 O3

RESIDUE   3PY     11
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   HO4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO4    1 O4
END   
HET    3PY             11
HETNAM     3PY 3-HYDROXYPYRUVIC ACID
FORMUL      3PY    C3 H4 O4

RESIDUE   3PZ     67
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 S1   C7   C8
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C25
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C1   C9   C10
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C12  C13
CONECT      O3     2 C22  C28
CONECT      C4     3 C3   C5   C29
CONECT      N4     3 C11  C13  C14
CONECT      C5     3 C4   C6   H5
CONECT      N5     1 C29
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N1   C2   H7   H7A
CONECT      C8     4 N1   C9   C15  H8
CONECT      C9     4 N2   C8   H9   H9A
CONECT      C10    4 N2   C11  H10 H10A
CONECT      C11    3 N4   C10  C12
CONECT      C12    3 N3   C11  H12
CONECT      C13    3 N3   N4   H13
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C15    4 C8   C19  H15 H15A
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 O3   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 S1   C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 O3   H28 H28A H28B
CONECT      C29    2 C4   N5
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    3PZ             67
HETNAM     3PZ (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methy
HETNAM   2 3PZ l-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-be
HETNAM   3 3PZ nzodiazepine-7-carbonitrile
FORMUL      3PZ    C29 H29 N5 O3 S1

RESIDUE   3Q0     35
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C20    3 C11  C19  H20
CONECT      C5     3 C6   C4   H5
CONECT      C14    3 C13  C19  C15
CONECT      C11    3 C12  C20  C6
CONECT      C19    3 C20  C14  N18
CONECT      C6     3 C5   C11  N7
CONECT      C4     3 C5   N10  N3
CONECT      C15    3 C14  N17  N16
CONECT      C8     3 N7   N10  N9
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N7     2 C6   C8
CONECT      N10    2 C4   C8
CONECT      N17    3 C15  N18 HN17
CONECT      N18    2 C19  N17
CONECT      N16    3 C15 HN16 HN1A
CONECT      N9     3 C8   HN9 HN9A
CONECT      N3     3 C4   C2   HN3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      HN3    1 N3
CONECT     HN17    1 N17
END   
HET    3Q0             35
HETNAM     3Q0 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-di
HETNAM   2 3Q0 amine
FORMUL      3Q0    C13 H15 N7

RESIDUE   3Q1     40
CONECT      C9     3 C8   C10  H9
CONECT      C8     3 C9   C7   H8
CONECT      C6     3 C7   C5   H6
CONECT      C12    3 C11  C13  H12
CONECT      C10    3 C9   C5   C2
CONECT      C7     3 C8   C6   C11
CONECT      C5     3 C6   C10  N4
CONECT      C11    3 C12  C7   N17
CONECT      C13    3 C12  N14  N18
CONECT      C2     3 C10  N3   N1
CONECT      C15    3 N17  N14  N16
CONECT      C19    4 C20  N18  H19 H19A
CONECT      C23    4 C22  N18  H23 H23A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      C22    4 C23  O21  H22 H22A
CONECT      N17    2 C11  C15
CONECT      N14    2 C13  C15
CONECT      N3     3 C2   N4   HN3
CONECT      N4     2 C5   N3
CONECT      N18    3 C13  C19  C23
CONECT      N1     3 C2   HN1 HN1A
CONECT      N16    3 C15 HN16 HN1B
CONECT      O21    2 C20  C22
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT     HN16    1 N16
CONECT     HN1B    1 N16
CONECT      HN3    1 N3
END   
HET    3Q1             40
HETNAM     3Q1 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol
HETNAM   2 3Q1 -3-amine
FORMUL      3Q1    C15 H17 N7 O1

RESIDUE   3Q2     43
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C8   C9   H4
CONECT      C5     3 C1   C7   C10
CONECT      C6     3 C2   C3   C8
CONECT      C7     3 C3   C5   N20
CONECT      C8     3 C4   C6   N17
CONECT      C9     3 C4   N18  N21
CONECT      C10    3 C5   N19  N22
CONECT      C11    3 N17  N18  N23
CONECT      C12    4 C13  N21  H12 H12A
CONECT      C13    4 C12  O24  H13 H13A
CONECT      C14    4 C15  O24  H14 H14A
CONECT      C15    4 C14  C16  N21  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      N17    2 C8   C11
CONECT      N18    2 C9   C11
CONECT      N19    3 C10  N20 HN19
CONECT      N20    2 C7   N19
CONECT      N21    3 C9   C12  C15
CONECT      N22    3 C10 HN22 HN2A
CONECT      N23    3 C11 HN23 HN2B
CONECT      O24    2 C13  C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN23    1 N23
CONECT     HN2B    1 N23
CONECT     HN19    1 N19
END   
HET    3Q2             43
HETNAM     3Q2 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-y
HETNAM   2 3Q2 l}-2H-indazol-3-amine
FORMUL      3Q2    C16 H19 N7 O1

RESIDUE   3Q3     54
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C11  H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C11  C12  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C4   C12  C16
CONECT      C11    3 C5   C8   C14
CONECT      C12    3 C8   C10  N26
CONECT      C13    3 C6   C7   N30
CONECT      C14    3 C9   C11  N23
CONECT      C15    3 C9   N24  N27
CONECT      C16    3 C10  N25  N28
CONECT      C17    3 N23  N24  N29
CONECT      C18    3 C22  N30  O31
CONECT      C19    4 C21  N27  H19 H19A
CONECT      C20    4 C22  N27  H20 H20A
CONECT      C21    4 C19  O32  H21 H21A
CONECT      C22    4 C18  C20  O32  H22
CONECT      N23    2 C14  C17
CONECT      N24    2 C15  C17
CONECT      N25    3 C16  N26 HN25
CONECT      N26    2 C12  N25
CONECT      N27    3 C15  C19  C20
CONECT      N28    3 C16 HN28 HN2A
CONECT      N29    3 C17 HN29 HN2B
CONECT      N30    3 C13  C18 HN30
CONECT      O31    1 C18
CONECT      O32    2 C21  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
CONECT     HN30    1 N30
CONECT     HN25    1 N25
END   
HET    3Q3             54
HETNAM     3Q3 (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-
HETNAM   2 3Q3 yl]-N-phenylmorpholine-2-carboxamide
FORMUL      3Q3    C22 H22 N8 O2

RESIDUE   3Q4     59
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C11  H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C11  C12  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C4   C12  C16
CONECT      C11    3 C5   C8   C14
CONECT      C12    3 C8   C10  N28
CONECT      C13    3 C6   C7   N32
CONECT      C14    3 C9   C11  N25
CONECT      C15    3 C9   N26  N29
CONECT      C16    3 C10  N27  N30
CONECT      C17    3 N25  N26  N31
CONECT      C18    3 C22  N32  O33
CONECT      C19    4 C20  C22  H19 H19A
CONECT      C20    4 C19  C23  H20 H20A
CONECT      C21    4 C22  N29  H21 H21A
CONECT      C22    4 C18  C19  C21  H22
CONECT      C23    4 C20  C24  N29  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      N25    2 C14  C17
CONECT      N26    2 C15  C17
CONECT      N27    3 C16  N28 HN27
CONECT      N28    2 C12  N27
CONECT      N29    3 C15  C21  C23
CONECT      N30    3 C16 HN30 HN3A
CONECT      N31    3 C17 HN31 HN3B
CONECT      N32    3 C13  C18 HN32
CONECT      O33    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT     HN31    1 N31
CONECT     HN3B    1 N31
CONECT     HN32    1 N32
CONECT     HN27    1 N27
END   
HET    3Q4             59
HETNAM     3Q4 (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin
HETNAM   2 3Q4 -4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
FORMUL      3Q4    C24 H26 N8 O1

RESIDUE   3Q5     62
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C8   C9   H4
CONECT      C5     3 C1   C7   C10
CONECT      C6     3 C2   C3   C8
CONECT      C7     3 C3   C5   N26
CONECT      C8     3 C4   C6   N23
CONECT      C9     3 C4   N24  N27
CONECT      C10    3 C5   N25  N28
CONECT      C11    3 N23  N24  N29
CONECT      C12    3 N30  O31  O32
CONECT      C13    4 C14  C16  H13 H13A
CONECT      C14    4 C13  C17  H14 H14A
CONECT      C15    4 C16  N27  H15 H15A
CONECT      C16    4 C13  C15  N30  H16
CONECT      C17    4 C14  C18  N27  H17
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C22  H19 H19A H19B
CONECT      C20    4 C22  H20 H20A H20B
CONECT      C21    4 C22  H21 H21A H21B
CONECT      C22    4 C19  C20  C21  O32
CONECT      N23    2 C8   C11
CONECT      N24    2 C9   C11
CONECT      N25    3 C10  N26 HN25
CONECT      N26    2 C7   N25
CONECT      N27    3 C9   C15  C17
CONECT      N28    3 C10 HN28 HN2A
CONECT      N29    3 C11 HN29 HN2B
CONECT      N30    3 C12  C16 HN30
CONECT      O31    1 C12
CONECT      O32    2 C12  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
CONECT     HN30    1 N30
CONECT     HN25    1 N25
END   
HET    3Q5             62
HETNAM     3Q5 tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-
HETNAM   2 3Q5 yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate
FORMUL      3Q5    C22 H30 N8 O2

RESIDUE   3Q6     62
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C8   C9   H4
CONECT      C5     3 C1   C7   C10
CONECT      C6     3 C2   C3   C8
CONECT      C7     3 C3   C5   N26
CONECT      C8     3 C4   C6   N23
CONECT      C9     3 C4   N24  N27
CONECT      C10    3 C5   N25  N28
CONECT      C11    3 N23  N24  N29
CONECT      C12    3 N30  O31  O32
CONECT      C13    4 C16  C17  H13 H13A
CONECT      C14    4 C16  N27  H14 H14A
CONECT      C15    4 C17  N27  H15 H15A
CONECT      C16    4 C13  C14  C18  H16
CONECT      C17    4 C13  C15  N30  H17
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C22  H19 H19A H19B
CONECT      C20    4 C22  H20 H20A H20B
CONECT      C21    4 C22  H21 H21A H21B
CONECT      C22    4 C19  C20  C21  O32
CONECT      N23    2 C8   C11
CONECT      N24    2 C9   C11
CONECT      N25    3 C10  N26 HN25
CONECT      N26    2 C7   N25
CONECT      N27    3 C9   C14  C15
CONECT      N28    3 C10 HN28 HN2A
CONECT      N29    3 C11 HN29 HN2B
CONECT      N30    3 C12  C17 HN30
CONECT      O31    1 C12
CONECT      O32    2 C12  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
CONECT     HN30    1 N30
CONECT     HN25    1 N25
END   
HET    3Q6             62
HETNAM     3Q6 tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-
HETNAM   2 3Q6 yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
FORMUL      3Q6    C22 H30 N8 O2

RESIDUE   3Q7     19
CONECT      C2     4 AS   H1   H2   H3
CONECT      O2     1 C
CONECT      C      3 O2   O1   CA
CONECT      O1     1 C
CONECT      CA     4 C    AS   H5   H6
CONECT      AS     4 C2   CA   C3   C1
CONECT      C3     4 AS   H7   H8   H9
CONECT      C1     4 AS   H10  H11  H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H5     1 CA
CONECT      H6     1 CA
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    3Q7             19
HETNAM     3Q7 (trimethylarsonio)acetate
FORMUL      3Q7    C5 H11 As1 O2

RESIDUE   3Q8     83
CONECT      CMB    4 C2B  H1   H2   H3
CONECT      C2B    3 CMB  C3B  C1B
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    4 C3B  CBB  H4   H5
CONECT      CBB    4 CAB  H6   H7   H8
CONECT      C4B    3 C3B  O_B  N_B
CONECT      O_B    1 C4B
CONECT      N_B    2 C4B  C1B
CONECT      C1B    3 C2B  N_B  CHB
CONECT      CHB    4 C1B  C4A  H9   H10
CONECT      C4A    3 CHB  N_A  C3A
CONECT      N_A    3 C4A  C1A  H11
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A  H12  H13  H14
CONECT      C2A    3 C3A  CAA  C1A
CONECT      CAA    4 C2A  CBA  H15  H16
CONECT      CBA    4 CAA  CGA  H17  H18
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H19
CONECT      O2A    1 CGA
CONECT      C1A    3 N_A  C2A  CHA
CONECT      CHA    4 C1A  C4D  H20  H21
CONECT      C4D    3 CHA  N_D  C3D
CONECT      N_D    3 C4D  C1D  H22
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    4 C3D  CBD  H23  H24
CONECT      CBD    4 CAD  CGD  H25  H26
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H27
CONECT      O2D    1 CGD
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H28  H29  H30
CONECT      C1D    3 N_D  C2D  CHD
CONECT      CHD    4 C1D  C4C  H31  H32
CONECT      C4C    3 CHD  N_C  C3C
CONECT      N_C    2 C4C  C1C
CONECT      C1C    3 N_C  O_C  C2C
CONECT      O_C    1 C1C
CONECT      C2C    4 C1C  CMC  C3C  H33
CONECT      CMC    4 C2C  H34  H35  H36
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  H37
CONECT      CBC    4 CAC  H38  H39  H40
CONECT      H1     1 CMB
CONECT      H2     1 CMB
CONECT      H3     1 CMB
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CHB
CONECT      H10    1 CHB
CONECT      H11    1 N_A
CONECT      H12    1 CMA
CONECT      H13    1 CMA
CONECT      H14    1 CMA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CBA
CONECT      H18    1 CBA
CONECT      H19    1 O1A
CONECT      H20    1 CHA
CONECT      H21    1 CHA
CONECT      H22    1 N_D
CONECT      H23    1 CAD
CONECT      H24    1 CAD
CONECT      H25    1 CBD
CONECT      H26    1 CBD
CONECT      H27    1 O1D
CONECT      H28    1 CMD
CONECT      H29    1 CMD
CONECT      H30    1 CMD
CONECT      H31    1 CHD
CONECT      H32    1 CHD
CONECT      H33    1 C2C
CONECT      H34    1 CMC
CONECT      H35    1 CMC
CONECT      H36    1 CMC
CONECT      H37    1 CAC
CONECT      H38    1 CBC
CONECT      H39    1 CBC
CONECT      H40    1 CBC
END   
HET    3Q8             83
HETNAM     3Q8 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanyliden
HETNAM   2 3Q8 e-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methy
HETNAM   3 3Q8 l-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidany
HETNAM   4 3Q8 lidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]prop
HETNAM   5 3Q8 anoic acid
FORMUL      3Q8    C33 H40 N4 O6

RESIDUE   3Q9     83
CONECT      CBC    4 CAC  H1   H2   H3
CONECT      CAC    4 CBC  C3C  H4   H5
CONECT      C3C    3 CAC  C2C  C4C
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C  H6   H7   H8
CONECT      C1C    3 C2C  O_C  N_C
CONECT      O_C    1 C1C
CONECT      N_C    2 C1C  C4C
CONECT      C4C    3 C3C  N_C  CHD
CONECT      CHD    4 C4C  C1D  H9   H10
CONECT      C1D    3 CHD  N_D  C2D
CONECT      N_D    3 C1D  C4D  H11
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  H12  H13  H14
CONECT      C3D    3 C2D  CAD  C4D
CONECT      CAD    4 C3D  CBD  H15  H16
CONECT      CBD    4 CAD  CGD  H17  H18
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H19
CONECT      O2D    1 CGD
CONECT      C4D    3 N_D  C3D  CHA
CONECT      CHA    4 C4D  C1A  H20  H21
CONECT      C1A    3 CHA  N_A  C2A
CONECT      N_A    3 C1A  C4A  H22
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  H23  H24
CONECT      CBA    4 CAA  CGA  H25  H26
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H27
CONECT      O2A    1 CGA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H28  H29  H30
CONECT      C4A    3 N_A  C3A  CHB
CONECT      CHB    4 C4A  C1B  H31  H32
CONECT      C1B    3 CHB  C2B  N_B
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H33  H34  H35
CONECT      N_B    2 C1B  C4B
CONECT      C4B    3 N_B  O_B  C3B
CONECT      O_B    1 C4B
CONECT      C3B    3 C2B  C4B  CAB
CONECT      CAB    4 C3B  CBB  H36  H37
CONECT      CBB    4 CAB  H38  H39  H40
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CMC
CONECT      H7     1 CMC
CONECT      H8     1 CMC
CONECT      H9     1 CHD
CONECT      H10    1 CHD
CONECT      H11    1 N_D
CONECT      H12    1 CMD
CONECT      H13    1 CMD
CONECT      H14    1 CMD
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 O1D
CONECT      H20    1 CHA
CONECT      H21    1 CHA
CONECT      H22    1 N_A
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CBA
CONECT      H26    1 CBA
CONECT      H27    1 O1A
CONECT      H28    1 CMA
CONECT      H29    1 CMA
CONECT      H30    1 CMA
CONECT      H31    1 CHB
CONECT      H32    1 CHB
CONECT      H33    1 CMB
CONECT      H34    1 CMB
CONECT      H35    1 CMB
CONECT      H36    1 CAB
CONECT      H37    1 CAB
CONECT      H38    1 CBB
CONECT      H39    1 CBB
CONECT      H40    1 CBB
END   
HET    3Q9             83
HETNAM     3Q9 3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)met
HETNAM   2 3Q9 hyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-
HETNAM   3 3Q9 yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol
HETNAM   4 3Q9 -2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      3Q9    C33 H40 N4 O6

RESIDUE   3QA     53
CONECT      C5'    4 C4'  C6'  H1   H2
CONECT      C4'    4 C5'  C3'  C1'  H3
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  N1'  H6   H7
CONECT      C1'    4 C4'  N1'  H8   H9
CONECT      C8     3 N7   C9   H10
CONECT      N7     3 C8   C5   H11
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H12
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   C9
CONECT      N1'    3 C2'  C1'  C10
CONECT      C6'    4 C5'  S6'  H14  H15
CONECT      S6'    2 C6'  C20
CONECT      C20    4 S6'  C21  H16  H17
CONECT      C21    4 C20  O22  H18  H19
CONECT      O22    2 C21  C23
CONECT      C10    4 N1'  C9   H20  H21
CONECT      C9     3 C8   C4   C10
CONECT      N6     3 C6   H22  H23
CONECT      C23    4 O22  C24  H24  H25
CONECT      C24    4 C23  O25  H26  H27
CONECT      O25    2 C24  H28
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
CONECT      H9     1 C1'
CONECT      H10    1 C8
CONECT      H11    1 N7
CONECT      H12    1 C2
CONECT      H14    1 C6'
CONECT      H15    1 C6'
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 N6
CONECT      H23    1 N6
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 O25
END   
HET    3QA             53
HETSYN     3QA 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
HETNAM     3QA (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 3QA hyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyr
HETNAM   3 3QA rolidin-3-ol
FORMUL      3QA    C17 H27 N5 O3 S1

RESIDUE   3QB     61
CONECT      C4     4 C7   C3   O5   H1
CONECT      C14    4 C13  N2   H2   H3
CONECT      C5     4 O5   C1   S1   H4
CONECT      C6     4 S1   H5   H6   H7
CONECT      C11    4 C10  C12  N2   H8
CONECT      C7     4 C4   C8   N1   H9
CONECT      C8     4 C7   C9   O8   H10
CONECT      C9     4 C8   H11  H12  H13
CONECT      C10    3 C11  N1   O9
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C14  C12  C16  H16
CONECT      N1     3 C7   C10  H17
CONECT      N2     3 C14  C11  C15
CONECT      C3     4 C4   O7   C2   H19
CONECT      C18    4 C17  H20  H21  H22
CONECT      C17    4 C18  C16  H23  H24
CONECT      C16    4 C13  C17  H25  H26
CONECT      C15    4 N2   H27  H28  H29
CONECT      O9     1 C10
CONECT      O8     2 C8   H30
CONECT      O5     2 C4   C5
CONECT      O7     2 C3   H31
CONECT      C2     4 C3   O6   C1   H32
CONECT      O6     2 C2   H33
CONECT      C1     4 C5   C2   O4   H34
CONECT      O4     2 C1   H35
CONECT      S1     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C11
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 N1
CONECT      H19    1 C3
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 O8
CONECT      H31    1 O7
CONECT      H32    1 C2
CONECT      H33    1 O6
CONECT      H34    1 C1
CONECT      H35    1 O4
END   
HET    3QB             61
HETSYN     3QB methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-pr
HETSYN   2 3QB opyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyrano
HETSYN   3 3QB side
HETNAM     3QB LINCOMYCIN
FORMUL      3QB    C18 H34 N2 O6 S1

RESIDUE   3QC     48
CONECT      C1     3 C2   C14  C6
CONECT      C2     4 C1   N3  H21A H22A
CONECT      C11    3 C12  C6   H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C1   C13  C33
CONECT      C19    3 C20  C17  H19
CONECT      C20    3 C19  C21  O28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      O28    2 C20  H28
CONECT      C33    4 C14 H331 H332 H333
CONECT      N3     3 C2   C4   C38
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   C17  H5
CONECT      C6     3 C1   C11  C5
CONECT      C17    3 C19  C5   C23
CONECT      C23    3 C22  C17  H23
CONECT      C29    4 C13 H291 H292 H293
CONECT      C38    3 N3   N39  O48
CONECT      N39    3 C38  C40  C44
CONECT      C40    4 N39 H401 H402 H403
CONECT      C44    4 N39 H441 H442 H443
CONECT      O48    1 C38
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 O28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    3QC             48
HETNAM     3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDR
HETNAM   2 3QC OISOQUINOLINE-2(1H)-CARBOXAMIDE
FORMUL      3QC    C20 H24 N2 O2

RESIDUE   3QD     12
CONECT      C12    4 C13  H1   H2   H3
CONECT      C13    4 C12  B1   H4   H5
CONECT      B1     3 C13  O2   O1
CONECT      O2     2 B1   H7
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H7     1 O2
CONECT      O1     2 B1   H6
CONECT      H6     1 O1
END   
HET    3QD             12
HETNAM     3QD ethylboronic acid
FORMUL      3QD    C2 H7 B1 O2

RESIDUE   3QE     49
CONECT      OAE    1 PBA
CONECT      PBA    4 OAE  OAF  OAC  CAL
CONECT      OAF    2 PBA  H1
CONECT      OAC    2 PBA  H2
CONECT      CAL    4 PBA  CAJ  H3   H4
CONECT      CAJ    4 CAL  OAS  H5   H6
CONECT      OAS    2 CAJ  CAN
CONECT      CAN    4 OAS  CAY  H7   H8
CONECT      CAY    4 CAN  OAT  CAO  H9
CONECT      OAT    2 CAY  CAK
CONECT      CAK    4 OAT  CAM  H10  H11
CONECT      CAM    4 CAK  PBB  H12  H13
CONECT      PBB    4 CAM  OAG  OAH  OAD
CONECT      OAG    2 PBB  H14
CONECT      OAH    2 PBB  H15
CONECT      OAD    1 PBB
CONECT      CAO    4 CAY  N9   H16  H17
CONECT      N9     3 CAO  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H18  H19
CONECT      N1     3 C2   C6   H20
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H21
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAY
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAM
CONECT      H13    1 CAM
xxCONECT      H14    1 OAG
xxCONECT      H15    1 OAH
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 N2
CONECT      H19    1 N2
CONECT      H20    1 N1
CONECT      H21    1 C8
END   
HET    3QE             49
HETNAM     3QE {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propa
HETNAM   2 3QE ne-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid
HETNAM   3 3QE )
FORMUL      3QE    C12 H21 N5 O9 P2

RESIDUE   3QF     59
CONECT      OAF    2 PBE  H1
CONECT      PBE    4 OAF  OAG  OAC  CAS
CONECT      OAG    1 PBE
CONECT      OAC    2 PBE  H2
CONECT      CAS    4 PBE  CAP  H3   H4
CONECT      CAP    4 CAS  NBB  H5   H6
CONECT      NBB    3 CAP  CAL  CAM
CONECT      CAL    4 NBB  CAK  H8   H9
CONECT      CAK    3 CAL  OAE  H10
CONECT      OAE    1 CAK
CONECT      CAM    4 NBB  CAN  H11  H12
CONECT      CAN    4 CAM  NBC  H13  H14
CONECT      NBC    3 CAN  CAQ  CAO
CONECT      CAQ    4 NBC  CAT  H16  H17
CONECT      CAT    4 CAQ  PBF  H18  H19
CONECT      PBF    4 CAT  OAH  OAI  OAD
CONECT      OAH    1 PBF
CONECT      OAI    2 PBF  H20
CONECT      OAD    2 PBF  H21
CONECT      CAO    4 NBC  CAR  H22  H23
CONECT      CAR    4 CAO  N9   H24  H25
CONECT      N9     3 CAR  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H26  H27
CONECT      N1     3 C2   C6   H28
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H29
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAK
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAT
CONECT      H19    1 CAT
xxCONECT      H20    1 OAI
xxCONECT      H21    1 OAD
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 N2
CONECT      H27    1 N2
CONECT      H28    1 N1
CONECT      H29    1 C8
END   
HET    3QF             59
HETNAM     3QF [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{
HETNAM   2 3QF 2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethy
HETNAM   3 3QF l]phosphonic acid
FORMUL      3QF    C15 H27 N7 O8 P2

RESIDUE   3QG     63
CONECT      OAG    1 PBG
CONECT      PBG    4 OAG  OAH  OAC  CAU
CONECT      OAH    2 PBG  H1
CONECT      OAC    2 PBG  H2
CONECT      CAU    4 PBG  CAQ  H3   H4
CONECT      CAQ    4 CAU  NBD  H5   H6
CONECT      NBD    3 CAQ  CAR  CAN
CONECT      CAR    4 NBD  CAV  H8   H9
CONECT      CAV    4 CAR  PBH  H10  H11
CONECT      PBH    4 CAV  OAI  OAJ  OAD
CONECT      OAI    2 PBH  H12
CONECT      OAJ    2 PBH  H13
CONECT      OAD    1 PBH
CONECT      CAN    4 NBD  CAM  H14  H15
CONECT      CAM    4 CAN  NBC  H16  H17
CONECT      NBC    3 CAM  CAP  CAO
CONECT      CAP    4 NBC  CAT  H19  H20
CONECT      CAT    4 CAP  PBF  H21  H22
CONECT      PBF    4 CAT  OAE  OAF  OAB
CONECT      OAE    1 PBF
CONECT      OAF    2 PBF  H23
CONECT      OAB    2 PBF  H24
CONECT      CAO    4 NBC  CAS  H25  H26
CONECT      CAS    4 CAO  N9   H27  H28
CONECT      N9     3 CAS  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H29
CONECT      C2     3 N3   N1   H30
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H31
xxCONECT      H1     1 OAH
xxCONECT      H2     1 OAC
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAV
CONECT      H11    1 CAV
xxCONECT      H12    1 OAI
xxCONECT      H13    1 OAJ
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 CAT
CONECT      H22    1 CAT
xxCONECT      H23    1 OAF
xxCONECT      H24    1 OAB
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H29    1 N3
CONECT      H30    1 C2
CONECT      H31    1 C8
END   
HET    3QG             63
HETNAM     3QG [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-
HETNAM   2 3QG dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
FORMUL      3QG    C15 H29 N6 O10 P3

RESIDUE   3QH     43
CONECT      C1     3 C2   C4   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C3   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   N21
CONECT      C11    2 C1   N12
CONECT      N12    1 C11
CONECT      C13    3 C9   N14  O15
CONECT      N14    3 C13 H141 H142
CONECT      O15    1 C13
CONECT      C16    3 C17  C18  C19
CONECT      C17    4 C16  C20  N21  H17
CONECT      C18    3 C16  C22  H18
CONECT      C19    3 C16  C23  H19
CONECT      C20    4 C17 H201 H202 H203
CONECT      N21    3 C10  C17  H21
CONECT      C22    3 C18  C24  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C22  C23  C25
CONECT      C25    4 C24 H251 H252 H253
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H21    1 N21
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    3QH             43
HETNAM     3QH 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinolin
HETNAM   2 3QH e-3-carboxamide
FORMUL      3QH    C20 H18 N4 O1

RESIDUE   3QI     33
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      OAD    1 CAQ
CONECT      SAE    2 CAP HSAE
CONECT      CAF    3 CAG  NAI  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAL  CAO  HAH
CONECT      NAI    2 CAF  CAO
CONECT      NAJ    2 CAP  CAR
CONECT      SAK    2 CAM  CAR
CONECT      CAL    3 CAA  CAG  CAH
CONECT      CAM    3 CAB  SAK  CAN
CONECT      CAN    3 CAC  CAM  CAS
CONECT      CAO    3 CAH  NAI  NAT
CONECT      CAP    3 SAE  NAJ  NAT
CONECT      CAQ    3 OAD  CAS  NAT
CONECT      CAR    3 NAJ  SAK  CAS
CONECT      CAS    3 CAN  CAQ  CAR
CONECT      NAT    3 CAO  CAP  CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HSAE    1 SAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    3QI             33
HETNAM     3QI 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHY
HETNAM   2 3QI DROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE
FORMUL      3QI    C14 H13 N3 O1 S2

RESIDUE   3QJ     26
CONECT      B1     4 O3   O2   C13  O1
CONECT      O3     2 B1   H1
CONECT      O2     2 B1   H2
CONECT      C13    4 B1   C12  H3   H4
CONECT      C12    4 C13  C11  H5   H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C9   H13  H14  H15
CONECT      H1     1 O3
CONECT      H2     1 O2
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      O1     2 B1   H16
CONECT      H16    1 O1
END   
HET    3QJ             26
HETNAM     3QJ hexyl(trihydroxy)borate(1-)
FORMUL      3QJ    C6 H16 B1 O3 1-

RESIDUE   3QK     32
CONECT      C6     4 C7   H1   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  B1   H16  H17
CONECT      B1     4 C13  O2   O3   O1
CONECT      O2     2 B1   H18
CONECT      O3     2 B1   H19
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 O2
CONECT      H19    1 O3
CONECT      O1     2 B1   H20
CONECT      H20    1 O1
END   
HET    3QK             32
HETNAM     3QK trihydroxy(octyl)borate(1-)
FORMUL      3QK    C8 H20 B1 O3 1-

RESIDUE   3QL     54
CONECT      O7A    1 C7A
CONECT      C7A    3 O7A  C8A  N2A
CONECT      C8A    4 C7A  H1   H2   H3
CONECT      N2A    3 C7A  C2A  H4
CONECT      C2A    4 N2A  C3A  C1A  H5
CONECT      C3A    4 C2A  O3A  C4A  H6
CONECT      O3A    2 C3A  H7
CONECT      C4A    4 C3A  O4A  C5A  H8
CONECT      O4A    2 C4A  H9
CONECT      C5A    4 C4A  C6A  O5A  H10
CONECT      C6A    4 C5A  O6A  H11  H12
CONECT      O6A    2 C6A  H13
CONECT      O5A    2 C5A  C1A
CONECT      C1A    4 C2A  O5A  O1A  H14
CONECT      O1A    2 C1A  C4B
CONECT      C4B    4 O1A  C3B  C5B  H15
CONECT      C3B    4 C4B  O3B  C2B  H16
CONECT      O3B    2 C3B  H17
CONECT      C5B    4 C4B  O5B  C6B  H18
CONECT      O5B    2 C5B  C1B
CONECT      C1B    4 O5B  O1B  C2B  H19
CONECT      O1B    2 C1B  C6B
CONECT      C6B    4 C5B  O1B  H20  H21
CONECT      C2B    4 C3B  C1B  N2B  H22
CONECT      N2B    3 C2B  C7B  H23
CONECT      C7B    3 N2B  O7B  C8B
CONECT      O7B    1 C7B
CONECT      C8B    4 C7B  H24  H25  H26
CONECT      H1     1 C8A
CONECT      H2     1 C8A
CONECT      H3     1 C8A
CONECT      H4     1 N2A
CONECT      H5     1 C2A
CONECT      H6     1 C3A
CONECT      H7     1 O3A
CONECT      H8     1 C4A
CONECT      H9     1 O4A
CONECT      H10    1 C5A
CONECT      H11    1 C6A
CONECT      H12    1 C6A
CONECT      H13    1 O6A
CONECT      H14    1 C1A
CONECT      H15    1 C4B
CONECT      H16    1 C3B
CONECT      H17    1 O3B
CONECT      H18    1 C5B
CONECT      H19    1 C1B
CONECT      H20    1 C6B
CONECT      H21    1 C6B
CONECT      H22    1 C2B
CONECT      H23    1 N2B
CONECT      H24    1 C8B
CONECT      H25    1 C8B
CONECT      H26    1 C8B
END   
HET    3QL             54
HETNAM     3QL N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(
HETNAM   2 3QL hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidany
HETNAM   3 3QL l-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide
FORMUL      3QL    C16 H26 N2 O10

RESIDUE   3QM     22
CONECT      C45    3 C46  C44  H1
CONECT      C46    3 C45  C47  H2
CONECT      C47    3 C46  C48  H3
CONECT      C48    3 C47  C49  H4
CONECT      C49    3 C48  C44  H5
CONECT      C44    3 C45  C49  C43
CONECT      C43    4 C44  C41  H6   H7
CONECT      C41    4 C43  C42  N7   H8
CONECT      C42    4 C41  H9   H10  H11
CONECT      N7     2 C41  O1
CONECT      O1     1 N7
CONECT      H1     1 C45
CONECT      H2     1 C46
CONECT      H3     1 C47
CONECT      H4     1 C48
CONECT      H5     1 C49
CONECT      H6     1 C43
CONECT      H7     1 C43
CONECT      H8     1 C41
CONECT      H9     1 C42
CONECT      H10    1 C42
CONECT      H11    1 C42
END   
HET    3QM             22
HETSYN     3QM 2-nitroso-1-phenylpropane
HETNAM     3QM [(2R)-2-nitrosopropyl]benzene
FORMUL      3QM    C9 H11 N1 O1

RESIDUE   3QN     48
CONECT      C1     3 O1   C8   OXT
CONECT      N1     3 C8   H1   H2
CONECT      O1     1 C1
CONECT      P1     4 O3   O4   O5   O6
CONECT      C2     3 C3   C7   H3
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   O2   C5
CONECT      O2     2 C4   H23
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   C15
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C1   N1   C9   H5
CONECT      C9     4 C8   C12  H6   H7
CONECT      C10    4 C11  C12  H8   H22
CONECT      C11    4 C10  N2   H9   H10
CONECT      C12    4 C9   C10  H11  H12
CONECT      N2     2 C11  C14
CONECT      O3     2 P1   H13
CONECT      C13    4 C3   H14  H15  H16
CONECT      O4     1 P1
CONECT      O5     2 P1   H17
CONECT      C14    3 C5   N2   H18
CONECT      O6     2 P1   C15
CONECT      C15    4 C6   O6   H19  H20
CONECT      OXT    2 C1   HXT
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
xxCONECT      H13    1 O3
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
xxCONECT      H17    1 O5
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      HXT    1 OXT
CONECT      H22    1 C10
CONECT      H23    1 O2
END   
HET    3QN             48
HETNAM     3QN (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]be
HETNAM   2 3QN nzylidene}-L-lysine
FORMUL      3QN    C15 H23 N2 O7 P1

RESIDUE   3QO     24
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAB    3 CAA  CAF  HAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAD    3 CAH  NAK  HAD
CONECT      CAE    3 CAI  NAK  HAE
CONECT      CAF    3 CAB  CAL  HAF
CONECT      CAG    3 CAC  CAL  HAG
CONECT      CAH    3 CAD  CAM  HAH
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAJ    4 CAL  CAM  HAJ HAJA
CONECT      NAK    2 CAD  CAE
CONECT      CAL    3 CAF  CAG  CAJ
CONECT      CAM    3 CAH  CAI  CAJ
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    3QO             24
HETNAM     3QO 4-benzylpyridine
FORMUL      3QO    C12 H11 N1

RESIDUE   3QP     40
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03 HO04
CONECT      C05    3 C03  C06  C15
CONECT      C06    3 C05  C07  C13
CONECT      C07    4 C06  O08  H07 H07A
CONECT      O08    2 C07  P09
CONECT      P09    4 O08  O10  O11  O12
CONECT      O10    2 P09 HO10
CONECT      O11    1 P09
CONECT      O12    2 P09 HO12
CONECT      C13    3 C06  C14  H13
CONECT      C14    3 C02  C13  H14
CONECT      C15    3 C05  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 HO21
CONECT      C22    3 C17  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22 HO24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HO04    1 O04
CONECT      H07    1 C07
CONECT     H07A    1 C07
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO21    1 O21
CONECT     HO24    1 O24
END   
HET    3QP             40
HETNAM     3QP (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzy
HETNAM   2 3QP lidene}-L-aspartic acid
FORMUL      3QP    C13 H16 N1 O9 P1

RESIDUE   3QQ     64
CONECT      C4     4 C2   N5   H1   H2
CONECT      C6     4 C7   N5   H3   H4
CONECT      C11    3 C10  C12  H5
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   F13
CONECT      C12    3 C11  C7   H8
CONECT      C3     4 C2   H9   H10  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     4 C4   C3   C1   H15
CONECT      N5     3 C4   C6   S14
CONECT      F13    1 C10
CONECT      S14    4 N5   O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 S14  C18  C22
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  N21  N23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H18
CONECT      N23    3 C20  C24  H19
CONECT      C24    4 N23  C25  C29  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      C26    4 C25  N27  H23  H24
CONECT      N27    3 C26  C28  S30
CONECT      C28    4 N27  C29  H25  H26
CONECT      C29    4 C24  C28  H27  H28
CONECT      S30    4 N27  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    4 S30  H29  H30  H31
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C22
CONECT      H19    1 N23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
END   
HET    3QQ             64
HETNAM     3QQ N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulf
HETNAM   2 3QQ onyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
FORMUL      3QQ    C22 H31 F1 N4 O4 S2

RESIDUE   3QR     48
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CAX    3 CAW  CAB  H6
CONECT      CAW    3 CAX  SBA  CAV
CONECT      SBA    4 CAW  OBB  OBC  NAZ
CONECT      OBB    1 SBA
CONECT      OBC    1 SBA
CONECT      NAZ    3 SBA  CAY  H7
CONECT      CAY    3 NAZ  OBD  CAV
CONECT      OBD    1 CAY
CONECT      CAU    3 CAT  H12  CAV
CONECT      CAT    3 CAU  CAB  H13
CONECT      CAB    3 CAX  CAT  NAA
CONECT      NAA    3 CAB  CAC  NAF
CONECT      CAC    3 NAA  CAD  H14
CONECT      NAF    2 NAA  NAE
CONECT      NAE    2 NAF  CAD
CONECT      CAD    3 CAC  NAE  CAG
CONECT      CAG    4 CAD  O1   H15  H16
CONECT      O1     2 CAG  C1
CONECT      C1     4 O1   O5   C2   H17
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H18
CONECT      O4     2 C4   H19
CONECT      O3     2 C3   H20
CONECT      C2     4 C3   C1   O2   H21
CONECT      O2     2 C2   H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAX
CONECT      H7     1 NAZ
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 CAC
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 C1
CONECT      H18    1 O6
CONECT      H19    1 O4
CONECT      H20    1 O3
CONECT      H21    1 C2
CONECT      H22    1 O2
CONECT      CAV    3 CAW  CAY  CAU
END   
HET    3QR             48
HETNAM     3QR [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl
HETNAM   2 3QR )-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
FORMUL      3QR    C16 H18 N4 O9 S1

RESIDUE   3QS     57
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N6   H3   H4
CONECT      C11    3 C12  N10  H5
CONECT      C7     4 C8   N6   H6   H7
CONECT      C8     4 C7   C3   H8   H9
CONECT      C9     3 N6   N10  N14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  N14  N15
CONECT      C3     4 C4   C8   O2   H11
CONECT      C1     4 O2   H12  H13  H14
CONECT      O2     2 C3   C1
CONECT      N6     3 C5   C7   C9
CONECT      N10    2 C11  C9
CONECT      N14    2 C9   C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 N15  C17  N29
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  N22
CONECT      C19    3 C18  C20  C28
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  N22  H18
CONECT      N22    3 C18  C21  C23
CONECT      C23    4 N22  C24  C27  H19
CONECT      C24    4 C23  C25  H20  H21
CONECT      C25    4 C24  C26  H22  H23
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C23  C26  H26  H27
CONECT      C28    3 C19  N29  H28
CONECT      N29    2 C16  C28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N15
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3QS             57
HETNAM     3QS 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4
HETNAM   2 3QS -yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
FORMUL      3QS    C22 H28 N6 O1

RESIDUE   3QT     42
CONECT      C1     3 N1   C2   C17
CONECT      N1     2 C1   C20
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C6   C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C7
CONECT      C4     3 C3   C5   C16
CONECT      N4     2 N5   C9
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 N4   C10  C11
CONECT      C6     3 N2   C5   C15
CONECT      N6     2 C14  C15
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N4   C8   H9
CONECT      C10    3 N5   C8   H10
CONECT      C11    4 N5   H11 H11A H11B
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N2   N6   C13
CONECT      C15    3 C6   N6   H15
CONECT      C16    3 C4   C17  H16
CONECT      C17    3 C1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  H20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    3QT             42
HETNAM     3QT 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin
HETNAM   2 3QT -3-yl]methyl}quinoline
FORMUL      3QT    C20 H16 N6

RESIDUE   3QU     26
CONECT      OAA    1 NAP
CONECT      OAB    1 NAP
CONECT      CAC    3 CAE  NAL  HAC
CONECT      CAD    3 CAF  NAL  HAD
CONECT      CAE    3 CAC  CAM  HAE
CONECT      CAF    3 CAD  CAM  HAF
CONECT      CAG    3 CAI  CAN  HAG
CONECT      CAH    3 CAJ  CAN  HAH
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAK    4 CAM  CAN  HAK HAKA
CONECT      NAL    2 CAC  CAD
CONECT      CAM    3 CAE  CAF  CAK
CONECT      CAN    3 CAG  CAH  CAK
CONECT      CAO    3 CAI  CAJ  NAP
CONECT      NAP    3 OAA  OAB  CAO
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    3QU             26
HETNAM     3QU 4-(4-nitrobenzyl)pyridine
FORMUL      3QU    C12 H10 N2 O2

RESIDUE   3QV     19
CONECT      C1     3 O1   C2   C10
CONECT      N1     1 C7
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C8
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C8   C9
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     2 N1   C6
CONECT      C8     3 O2   O3   C6
CONECT      C9     3 O3   C4   C10
CONECT      C10    3 C1   C9   H10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
END   
HET    3QV             19
HETNAM     3QV 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
FORMUL      3QV    C10 H5 N1 O3

RESIDUE   3QW     60
CONECT      C14    3 C13  N15  H1
CONECT      C5     3 C6   C10  N4
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C6   N8   N19
CONECT      C9     3 C10  N8   H4
CONECT      C10    3 C5   C11  C9
CONECT      C12    3 C11  C13  N4
CONECT      C13    3 C14  C12  C18
CONECT      C3     4 C2   H5   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C3   C1   N4   H11
CONECT      N4     3 C5   C12  C2
CONECT      N8     2 C7   C9
CONECT      N15    3 C14  N17  H12
CONECT      N17    2 N15  C18
CONECT      C18    3 C13  N17  H13
CONECT      N19    3 C7   C20  H14
CONECT      C20    3 N19  C21  N25
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  N23  H16
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  N26
CONECT      N25    2 C20  C24
CONECT      N26    3 C24  C27  C31
CONECT      C27    4 N26  C28  H17  H18
CONECT      C28    4 C27  C29  H19  H20
CONECT      C29    4 C28  C30  O32  H21
CONECT      C30    4 C29  C31  H22  H23
CONECT      C31    4 N26  C30  H24  H25
CONECT      O32    2 C29  C33
CONECT      C33    4 O32  H26  H27  H28
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C9
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N15
CONECT      H13    1 C18
CONECT      H14    1 N19
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
END   
HET    3QW             60
HETNAM     3QW N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan
HETNAM   2 3QW -2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-a
HETNAM   3 3QW mine
FORMUL      3QW    C23 H28 N8 O1

RESIDUE   3QX     37
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   N3   H1
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   C7
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 C1   C5   N13
CONECT      C7     3 N4   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C5   C8   H4
CONECT      C10    3 C1   N11  O12
CONECT      N11    3 C10  H5   H6
CONECT      O12    1 C10
CONECT      N13    3 C6   C14  H7
CONECT      C14    4 N13  C15  C18  H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C14  C17  C19  F20
CONECT      C19    4 C18  H15  H16  H17
CONECT      F20    1 C18
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N11
CONECT      H6     1 N11
CONECT      H7     1 N13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    3QX             37
HETNAM     3QX 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[
HETNAM   2 3QX 1,2-b]pyridazine-3-carboxamide
FORMUL      3QX    C14 H17 F1 N4 O1

RESIDUE   3QY     51
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N6   H3   H4
CONECT      C11    3 C12  N10  H5
CONECT      C7     4 C8   N6   H6   H7
CONECT      C8     4 C7   C3   H8   H9
CONECT      C9     3 N6   N10  N14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  N14  N15
CONECT      C3     4 C4   C8   O2   H11
CONECT      C1     4 O2   H12  H13  H14
CONECT      O2     2 C3   C1
CONECT      N6     3 C5   C7   C9
CONECT      N10    2 C11  C9
CONECT      N14    2 C9   C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 N15  C17  N31
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  N22
CONECT      C19    3 C18  C20  C30
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  N22  C24
CONECT      N22    3 C18  C21  H18
CONECT      C24    3 C21  C25  C29
CONECT      C25    3 C24  N26  H19
CONECT      N26    3 C25  N28  H20
CONECT      N28    2 N26  C29
CONECT      C29    3 C24  N28  H21
CONECT      C30    3 C19  N31  H22
CONECT      N31    2 C16  C30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N15
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 N22
CONECT      H19    1 C25
CONECT      H20    1 N26
CONECT      H21    1 C29
CONECT      H22    1 C30
END   
HET    3QY             51
HETNAM     3QY N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyr
HETNAM   2 3QY azol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
FORMUL      3QY    C20 H22 N8 O1

RESIDUE   3QZ     54
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      OAD    1 CAP
CONECT      OAE    1 CAQ
CONECT      OAF    2 CAX HOAF
CONECT      CAG    3 CAQ  CAR  HAG
CONECT      CAH    4 CAJ  CAR  HAH HAHA
CONECT      CAI    4 CAM  CAQ  HAI HAIA
CONECT      CAJ    4 CAH  CAS  HAJ HAJA
CONECT      CAK    4 CAN  CAT  HAK HAKA
CONECT      CAL    4 CAO  CAU  HAL HALA
CONECT      CAM    4 CAI  CAV  HAM HAMA
CONECT      CAN    4 CAK  CAW  HAN HANA
CONECT      CAO    4 CAL  CAX  HAO HAOA
CONECT      CAP    3 CAA  OAD  CAX
CONECT      CAQ    3 OAE  CAG  CAI
CONECT      CAR    3 CAG  CAH  CAV
CONECT      CAS    4 CAJ  CAT  CAU  HAS
CONECT      CAT    4 CAK  CAS  CAV  HAT
CONECT      CAU    4 CAL  CAS  CAW  HAU
CONECT      CAV    4 CAB  CAM  CAR  CAT
CONECT      CAW    4 CAC  CAN  CAU  CAX
CONECT      CAX    4 OAF  CAO  CAP  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    3QZ             54
HETNAM     3QZ (9beta)-17-hydroxypregn-4-ene-3,20-dione
FORMUL      3QZ    C21 H30 O3

RESIDUE   3R0     50
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N6   H3   H4
CONECT      C11    3 C12  N10  H5
CONECT      C7     4 C8   N6   H6   H7
CONECT      C8     4 C7   C3   H8   H9
CONECT      C9     3 N6   N10  N14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  N14  N15
CONECT      C3     4 C4   C8   O2   H11
CONECT      C1     4 O2   H12  H13  H14
CONECT      O2     2 C3   C1
CONECT      N6     3 C5   C7   C9
CONECT      N10    2 C11  C9
CONECT      N14    2 C9   C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 N15  C17  N21
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  N24
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  N21  H17
CONECT      N21    2 C16  C20
CONECT      N22    3 C19  C23  H18
CONECT      C23    3 N22  N24  C26
CONECT      N24    2 C18  C23
CONECT      C26    3 C23  C27  C31
CONECT      C27    3 C26  N28  H20
CONECT      N28    3 C27  N30  H21
CONECT      N30    2 N28  C31
CONECT      C31    3 C26  N30  H22
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N15
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 N22
CONECT      H20    1 C27
CONECT      H21    1 N28
CONECT      H22    1 C31
END   
HET    3R0             50
HETNAM     3R0 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyr
HETNAM   2 3R0 azol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
FORMUL      3R0    C19 H21 N9 O1

RESIDUE   3R1     50
CONECT      C4     3 C3   N5   N14
CONECT      C6     3 N5   N7   N8
CONECT      C11    4 C9   H1   H2   H3
CONECT      C9     4 C11  C12  N8   H4
CONECT      C12    4 C9   O13  H5   H6
CONECT      C3     3 C4   C2   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C3   C1   N7
CONECT      N5     2 C4   C6
CONECT      N7     2 C6   C2
CONECT      N8     3 C6   C9   H11
CONECT      O13    2 C12  H12
CONECT      N14    3 C4   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  N21
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  N20  H16
CONECT      N20    2 C15  C19
CONECT      N21    3 C17  C22  H17
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  CL2
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C24  C28  CL1
CONECT      CL1    1 C29
CONECT      CL2    1 C25
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N8
CONECT      H12    1 O13
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N21
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
END   
HET    3R1             50
HETNAM     3R1 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino
HETNAM   2 3R1 }-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
FORMUL      3R1    C20 H20 Cl2 N6 O2

RESIDUE   3R2     62
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H2   H3   H4
CONECT      C6     3 C5   N1   H5
CONECT      N1     3 C2   C6   C1C
CONECT      C1C    4 N1   O4C  C2C  H6
CONECT      O4C    2 C1C  C4C
CONECT      C2C    4 C1C  C3C  H7   H8
CONECT      C3C    4 C2C  O3C  C4C  H9
CONECT      O3C    2 C3C  H10
CONECT      C4C    4 O4C  C3C  C5C  H11
CONECT      C5C    4 C4C  O5C  H12  H13
CONECT      O5C    2 C5C  PA
CONECT      PA     4 O5C  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H15
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  C7'  H16
CONECT      C2'    4 C1'  C3'  H17  H18
CONECT      C3'    4 C2'  O3'  C4'  H19
CONECT      O3'    2 C3'  H20
CONECT      C4'    4 C3'  O4'  C5'  H21
CONECT      O4'    2 C4'  H22
CONECT      C5'    4 C4'  C6'  C7'  H23
CONECT      C6'    4 C5'  H24  H25  H26
CONECT      C7'    4 C1'  C5'  H27  H28
CONECT      H1     1 N3
CONECT      H2     1 C5M
CONECT      H3     1 C5M
CONECT      H4     1 C5M
CONECT      H5     1 C6
CONECT      H6     1 C1C
CONECT      H7     1 C2C
CONECT      H8     1 C2C
CONECT      H9     1 C3C
CONECT      H10    1 O3C
CONECT      H11    1 C4C
CONECT      H12    1 C5C
CONECT      H13    1 C5C
xxCONECT      H14    1 O2A
xxCONECT      H15    1 O1B
CONECT      H16    1 C1'
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 C4'
CONECT      H22    1 O4'
CONECT      H23    1 C5'
CONECT      H24    1 C6'
CONECT      H25    1 C6'
CONECT      H26    1 C6'
CONECT      H27    1 C7'
CONECT      H28    1 C7'
END   
HET    3R2             62
HETNAM     3R2 2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-
HETNAM   2 3R2 5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy
HETNAM   3 3R2 )phosphoryl]-3,4-dihydrothymidine
FORMUL      3R2    C17 H28 N2 O13 P2

RESIDUE   3R3     36
CONECT      O3B    1 PB
CONECT      PB     4 O3B  O1B  O2B  N3A
CONECT      O1B    2 PB   H1A
CONECT      O2B    2 PB   H2A
CONECT      N3A    3 PB   PA   H3A
CONECT      PA     4 N3A  O1A  O2A  O1
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4A
CONECT      O1     2 PA   C1
CONECT      C1     4 O1   O4   C2   H1
CONECT      O4     2 C1   C4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    2 P    H13
CONECT      O2P    2 P    H14
CONECT      O3P    1 P
xxCONECT      H1A    1 O1B
xxCONECT      H2A    1 O2B
CONECT      H3A    1 N3A
xxCONECT      H4A    1 O2A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      H13    1 O1P
xxCONECT      H14    1 O2P
END   
HET    3R3             36
HETNAM     3R3 [[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethy
HETNAM   2 3R3 l)oxolan-2-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic 
HETNAM   3 3R3 acid
FORMUL      3R3    C5 H14 N1 O13 P3

RESIDUE   3R4     18
CONECT      C13    3 C04  C12 CL14
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C13  C02  S05
CONECT      S05    2 C04  C06
CONECT      C06    3 S05  C07  C12
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  F09  C10
CONECT      F09    1 C08
CONECT      C10    3 C08  C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C13  C06  C11
CONECT     CL14    1 C13
CONECT      H1     1 O03
CONECT      H2     1 C07
CONECT      H3     1 C10
CONECT      H4     1 C11
END   
HET    3R4             18
HETNAM     3R4 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
FORMUL      3R4    C9 H4 Cl1 F1 O2 S1

RESIDUE   3R5     31
CONECT      C1     3 C2   O18  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O8
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O10    2 C3   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    3R5             31
HETNAM     3R5 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
FORMUL      3R5    C14 H13 N1 O3

RESIDUE   3R6     20
CONECT      C01    4 S02  H1   H2   H3
CONECT      S02    2 C01  C03
CONECT      C03    3 S02  C04  C09
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  O07  C08
CONECT      O07    2 C06  H6
CONECT      C08    3 C06  C09  C10
CONECT      C09    3 C03  C08  H7
CONECT      C10    3 C08  O11  O12
CONECT      O11    2 C10  H8
CONECT      O12    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 O07
CONECT      H7     1 C09
CONECT      H8     1 O11
END   
HET    3R6             20
HETNAM     3R6 2-hydroxy-5-(methylsulfanyl)benzoic acid
FORMUL      3R6    C8 H8 O3 S1

RESIDUE   3R7     34
CONECT      C10    3 C11  C07  H1
CONECT      C11    3 C10  C04  N12
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    3 C11  C02  C05
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  H6   H7
CONECT      N12    3 C11  S13  H8
CONECT      S13    4 N12  O14  O15  C16
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C16    3 S13  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      H1     1 C10
CONECT      H2     1 O03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 N12
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
END   
HET    3R7             34
HETNAM     3R7 4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid
FORMUL      3R7    C15 H13 N1 O4 S1

RESIDUE   3R9     24
CONECT      O      2 C    H1
CONECT      N      3 CA   CAM  CAJ
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 N    C    CB   H3
CONECT      CB     4 CA   SAH  H4   H5
CONECT      SAH    2 CB   CAM
CONECT      CAM    4 N    SAH  CAF  H6
CONECT      CAF    4 CAM  SAG  H7   H8
CONECT      SAG    2 CAF  CAJ
CONECT      CAJ    4 N    SAG  CAD  H9
CONECT      CAD    4 CAJ  SAC  H10  H11
CONECT      SAC    2 CAD  H12
CONECT      H1     1 O
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CAM
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAJ
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 SAC
END   
HET    3R9             24
HETNAM     3R9 (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4
HETNAM   2 3R9 ,3-b][1,3]thiazole-3-carboxylic acid
FORMUL      3R9    C7 H11 N1 O2 S3

RESIDUE   3RA     36
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  NAG
CONECT      NAG    3 CAF  CAH HNAG
CONECT      CAH    3 NAG  NAI  NAL
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  CAN
CONECT      CAK    3 CAJ  NAL  OAM
CONECT      NAL    2 CAH  CAK
CONECT      OAM    1 CAK
CONECT      CAN    4 CAJ  CAO  HAN HANA
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OAU
CONECT      CAR    3 CAQ  CAS  OAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAO  CAS  HAT
CONECT      OAU    2 CAQ  CAV
CONECT      CAV    4 OAU  OAW  HAV HAVA
CONECT      OAW    2 CAR  CAV
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    3RA             36
HETNAM     3RA 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imida
HETNAM   2 3RA zol-4-one
FORMUL      3RA    C17 H13 N3 O3

RESIDUE   3RB     47
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   C2'
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C9   C11  H3
CONECT      C13    3 C20  C12  C14
CONECT      C15    3 C14  O1   O2
CONECT      C20    4 C13  H4   H5   H6
CONECT      C21    4 C1'  C18  H7   H8
CONECT      C2'    4 C7   C1'  H9   H10
CONECT      C1'    4 C21  C2'  H11  H12
CONECT      C18    4 C5   C21  H13  H14
CONECT      C3     3 C4   C2   H15
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C6   C2   H17
CONECT      C9     3 C8   C10  C19
CONECT      C19    4 C9   H18  H19  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C14    3 C13  C15  H23
CONECT      O1     2 C15  H24
CONECT      O2     1 C15
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 O1
END   
HET    3RB             47
HETNAM     3RB (2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-ben
HETNAM   2 3RB zo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
FORMUL      3RB    C21 H24 O2

RESIDUE   3RC     34
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C6
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   C9   H5
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C10  N12
CONECT      N12    2 N11  N13
CONECT      N13    3 N12  C14  C15
CONECT      C14    3 C10  N13  H6
CONECT      C15    4 N13  C16  H7   H8
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
END   
HET    3RC             34
HETNAM     3RC 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyr
HETNAM   2 3RC idine
FORMUL      3RC    C16 H13 N5

RESIDUE   3RD     41
CONECT      N1     2 N3   C9
CONECT      C1     3 C2   C5   O2
CONECT      C2     3 C1   N2   C7
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   O1   H1
CONECT      O1     1 C6
CONECT      O2     2 C1   H2
CONECT      C7     4 C2   H3   H4   H5
CONECT      C8     4 C4   O3   H6   H7
CONECT      O3     2 C8   P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   H8
CONECT      O6     2 P1   H9
CONECT      N3     2 N1   C3
CONECT      H1     1 C6
CONECT      H2     1 O2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
xxCONECT      H8     1 O5
xxCONECT      H9     1 O6
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C9   C13  H13
CONECT      C15    3 C12  O7   O8
CONECT      O7     2 C15  H14
CONECT      O8     1 C15
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 O7
END   
HET    3RD             41
HETSYN     3RD FOBISIN101
HETNAM     3RD 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me
HETNAM   2 3RD thyl]pyridin-2-yl}diazenyl]benzoic acid
FORMUL      3RD    C15 H14 N3 O8 P1

RESIDUE   3RE     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C12
CONECT      N7     3 C4   C8   C14
CONECT      C8     3 N7   C9   O13
CONECT      C9     3 C8   C10  C21
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C2  HN11 HN1A
CONECT      C12    4 C6   H12 H12A H12B
CONECT      O13    1 C8
CONECT      C14    4 N7   C15  C19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  O20  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  H19 H19A
CONECT      O20    2 C17  C26
CONECT      C21    3 C9   C22  N25
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  N25 HN24
CONECT      N25    2 C21  N24
CONECT      C26    4 O20  H26 H26A H26B
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HN24    1 N24
END   
HET    3RE             48
HETNAM     3RE 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-py
HETNAM   2 3RE razol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      3RE    C18 H22 N6 O2

RESIDUE   3RF     46
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C12  N18  N27
CONECT      C22    3 C26  N21  C23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C26    3 C22  C19 H261
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  C05
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C07 H041
CONECT      C05    3 C02  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C04  C06  N08
CONECT      N08    3 C07  C09 H081
CONECT      C09    3 N08  N10  N27
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  C11 H161
CONECT      N18    3 C17  C19 H181
CONECT      C19    3 C26  N18  N20
CONECT      N20    2 C19  N21
CONECT      N21    3 C22  N20 H211
CONECT      C23    4 C22  C24  C25 H231
CONECT      C25    4 C24  C23 H251 H252
CONECT      N27    2 C17  C09
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 N08
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 N18
CONECT     H211    1 N21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    3RF             46
HETNAM     3RF N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-y
HETNAM   2 3RF l)quinazoline-2,4-diamine
FORMUL      3RF    C20 H19 N7

RESIDUE   3RG     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAM  HN
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      OAB    2 CAL HOAB
CONECT      OAD    1 CAL
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAM  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAL    3 OAB  OAD  CAN
CONECT      CAM    3 N    CAG  CAN
CONECT      CAN    3 CAH  CAL  CAM
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HOXT    1 OXT
END   
HET    3RG             23
HETNAM     3RG 2-[(carboxymethyl)amino]benzoic acid
FORMUL      3RG    C9 H9 N1 O4

RESIDUE   3RH     36
CONECT      C1     3 C2   N3   C12
CONECT      C2     3 C1   C7   C8
CONECT      N3     2 C1   C4
CONECT      C4     3 N3   N5   N6
CONECT      N5     3 C4   HN5 HN5A
CONECT      N6     2 C4   C7
CONECT      C7     3 C2   N6   H7
CONECT      C8     4 C2   C9   H8   H8A
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C9   C13  C17
CONECT      C11    3 C9   C12  C18
CONECT      C12    3 C1   C11  C21
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C10  C16  H17
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C12  C20  H21
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    3RH             36
HETNAM     3RH (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
FORMUL      3RH    C18 H15 N3

RESIDUE   3RI     31
CONECT      OAA    2 CAF HOAA
CONECT      OAB    2 CAJ HOAB
CONECT      OAC    2 CAK HOAC
CONECT      OAD    2 CAL HOAD
CONECT      OAE    2 CAM HOAE
CONECT      CAF    4 OAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  NAN  HAG HAGA
CONECT      CAH    4 CAJ  NAN  HAH HAHA
CONECT      CAI    4 CAK  NAN  HAI HAIA
CONECT      CAJ    4 OAB  CAH  CAL  HAJ
CONECT      CAK    4 OAC  CAI  CAM  HAK
CONECT      CAL    4 OAD  CAJ  CAM  HAL
CONECT      CAM    4 OAE  CAK  CAL  HAM
CONECT      NAN    3 CAG  CAH  CAI
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    3RI             31
HETNAM     3RI (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
FORMUL      3RI    C8 H17 N1 O5

RESIDUE   3RJ     50
CONECT      C13    4 C12  C14  C16 H131
CONECT      C15    4 C14  C16 H152 H151
CONECT      C17    3 C09  C12 H171
CONECT      C21    3 C22  N20  C29
CONECT      C22    3 C21  C23 H221
CONECT      C28    3 C27  C29 H281
CONECT      C01    3 C02  C06  N30
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  N18
CONECT      N08    3 C07  C09 H081
CONECT      C09    3 C17  N08  N10
CONECT      N10    2 C09  N11
CONECT      N11    3 N10  C12 H111
CONECT      C12    3 C13  C17  N11
CONECT      C14    4 C13  C15 H142 H141
CONECT      C16    4 C13  C15 H161 H162
CONECT      N18    2 C07  C19
CONECT      C19    3 N18  N20  N30
CONECT      N20    3 C21  C19 H201
CONECT      C23    3 C22  N24  C27
CONECT      N24    3 C23  C25 H241
CONECT      C25    3 N24  N26 H251
CONECT      N26    2 C25  C27
CONECT      C27    3 C28  C23  N26
CONECT      C29    3 C21  C28 H291
CONECT      N30    2 C01  C19
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 N08
CONECT     H111    1 N11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 N20
CONECT     H241    1 N24
CONECT     H251    1 C25
CONECT     H291    1 C29
END   
HET    3RJ             50
HETNAM     3RJ N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyraz
HETNAM   2 3RJ ol-3-yl)quinazoline-2,4-diamine
FORMUL      3RJ    C22 H20 N8

RESIDUE   3RK     24
CONECT      OAA    2 CAH HOAA
CONECT      OAB    2 CAI HOAB
CONECT      OAC    2 CAJ HOAC
CONECT      OAD    2 CAK HOAD
CONECT      CAE    4 NAG  CAH  HAE HAEA
CONECT      CAF    4 NAG  CAI  HAF HAFA
CONECT      NAG    3 CAE  CAF HNAG
CONECT      CAH    4 OAA  CAE  CAJ  HAH
CONECT      CAI    4 OAB  CAF  CAK  HAI
CONECT      CAJ    4 OAC  CAH  CAK  HAJ
CONECT      CAK    4 OAD  CAI  CAJ  HAK
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    3RK             24
HETNAM     3RK (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
FORMUL      3RK    C6 H13 N1 O4

RESIDUE   3RL     35
CONECT      CAA    4 OAM  HAC  HAB  HAA
CONECT      OAM    2 CAA  CAR
CONECT      CAR    3 OAM  CAJ  CAL
CONECT      CAJ    3 CAR  CAQ  HAM
CONECT      CAL    3 CAR  CAS  HAO
CONECT      CAS    3 CAL  OAN  CAK
CONECT      OAN    2 CAS  CAB
CONECT      CAB    4 OAN  HAD  HAE  HAF
CONECT      CAK    3 CAS  CAQ  HAN
CONECT      CAQ    3 CAJ  CAK  CAE
CONECT      CAE    3 CAQ  CAD  HAH
CONECT      CAD    3 CAE  CAP  HAG
CONECT      CAP    3 CAD  CAH  CAI
CONECT      CAH    3 CAP  CAF  HAK
CONECT      CAF    3 CAH  CAO  HAI
CONECT      CAO    3 CAF  OAC  CAG
CONECT      OAC    2 CAO  HAP
CONECT      CAG    3 CAO  CAI  HAJ
CONECT      CAI    3 CAP  CAG  HAL
CONECT      HAC    1 CAA
CONECT      HAB    1 CAA
CONECT      HAA    1 CAA
CONECT      HAM    1 CAJ
CONECT      HAO    1 CAL
CONECT      HAD    1 CAB
CONECT      HAE    1 CAB
CONECT      HAF    1 CAB
CONECT      HAN    1 CAK
CONECT      HAH    1 CAE
CONECT      HAG    1 CAD
CONECT      HAK    1 CAH
CONECT      HAI    1 CAF
CONECT      HAP    1 OAC
CONECT      HAJ    1 CAG
CONECT      HAL    1 CAI
END   
HET    3RL             35
HETNAM     3RL Pterostilbene
FORMUL      3RL    C16 H16 O3

RESIDUE   3RM     41
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C8   C9   C12
CONECT      O1     2 C6   C7
CONECT      BR1    1 C3
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C10  C11  C13
CONECT      C3     3 BR1  C2   C4
CONECT      N3     2 N4   C13
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 N3   C14
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C13  C14  HN5
CONECT      C6     3 C1   O1   C5
CONECT      N6     3 C14  HN6 HN6A
CONECT      C7     4 O1   C8   H7   H7A
CONECT      C8     4 N1   C7   H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 N2   C9   H10 H10A
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 N1   C11  H12 H12A
CONECT      C13    3 N2   N3   N5
CONECT      C14    3 N4   N5   N6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    3RM             41
HETNAM     3RM 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-
HETNAM   2 3RM triazol-3-amine
FORMUL      3RM    C14 H19 Br1 N6 O1

RESIDUE   3RN     16
CONECT      C1     3 O1   C2   C5
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C6
CONECT      O2     2 C6   HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H4   H7
CONECT      C5     4 C1   C4   H5   H8
CONECT      C6     4 C2   O2   H6   H6A
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C4
CONECT      H8     1 C5
END   
HET    3RN             16
HETNAM     3RN 2-(hydroxymethyl)cyclopent-2-en-1-one
FORMUL      3RN    C6 H8 O2

RESIDUE   3RO     31
CONECT      OAA    2 CAN  H1
CONECT      CAN    3 OAA  OAD  CAQ
CONECT      OAD    1 CAN
CONECT      CAQ    3 CAN  NAL  CAR
CONECT      NAL    3 CAQ  CAS  H12
CONECT      CAS    3 NAL  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAT  H2
CONECT      CAT    3 NAM  OAC  CAR
CONECT      OAC    1 CAT
CONECT      CAR    3 CAQ  CAT  CAK
CONECT      CAK    4 CAR  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAP  H6   H7
CONECT      CAP    3 CAJ  CAI  CAH
CONECT      CAI    3 CAP  CAO  H8
CONECT      CAO    3 CAI  CL1  CAG
CONECT      CL1    1 CAO
CONECT      CAG    3 CAO  CAF  H9
CONECT      CAF    3 CAG  CAH  H10
CONECT      CAH    3 CAP  CAF  H11
CONECT      H1     1 OAA
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 NAL
END   
HET    3RO             31
HETNAM     3RO 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr
HETNAM   2 3RO opyrimidine-4-carboxylic acid
FORMUL      3RO    C13 H11 Cl1 N2 O4

RESIDUE   3RP     29
CONECT      N1     2 C4   C1
CONECT      N3     3 C1   HN3 HN3A
CONECT      C4     3 N1   C5   C3
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 C7   C11  C2
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  C9   O1
CONECT      C11    3 C6   C10  H11
CONECT      C3     3 C4   C2   H3
CONECT      C9     3 C8   C10  CL2
CONECT      C2     3 C6   C3   N2
CONECT      C1     3 N1   N3   N2
CONECT      C12    4 O1   H12 H12A H12B
CONECT      N2     2 C2   C1
CONECT      O1     2 C10  C12
CONECT      CL1    1 C7
CONECT      CL2    1 C9
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    3RP             29
HETNAM     3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-am
HETNAM   2 3RP ine
FORMUL      3RP    C12 H11 Cl2 N3 O1

RESIDUE   3RQ     32
CONECT      N1     2 C11  C9
CONECT      N3     3 C14  C11  HN3
CONECT      C4     3 C5   C3   CL2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   CL1
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      C8     3 C12  C3   N2
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C13    3 C15  C14  C12
CONECT      C15    2 C13  N4
CONECT      C2     3 C3   C1   H2
CONECT      C14    3 N3   C13  H14
CONECT      C12    3 C8   C13  C11
CONECT      C3     3 C4   C8   C2
CONECT      C1     3 C6   C2   O1
CONECT      C11    3 N1   N3   C12
CONECT      C9     3 N1   C10  N2
CONECT      N4     1 C15
CONECT      N2     2 C8   C9
CONECT      O1     2 C7   C1
CONECT      CL2    1 C4
CONECT      CL1    1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      HN3    1 N3
END   
HET    3RQ             32
HETNAM     3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,
HETNAM   2 3RQ 3-d]pyrimidine-5-carbonitrile
FORMUL      3RQ    C15 H10 Cl2 N4 O1

RESIDUE   3RR     35
CONECT      N1     2 C3   C1
CONECT      N3     3 C6   C3   HN3
CONECT      C4     3 C5   C2   C3
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 N3   C5   C16
CONECT      C7     4 C1   H7   H7A  H7B
CONECT      C8     3 C13  C9   C2
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C15    2 C5   N4
CONECT      C12    3 C13  C11  O1
CONECT      C9     3 C8   C10  CL2
CONECT      C11    3 C10  C12  CL1
CONECT      C2     3 C4   C8   N2
CONECT      C3     3 N1   N3   C4
CONECT      C1     3 N1   C7   N2
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C14    4 O1   H14 H14A H14B
CONECT      N4     1 C15
CONECT      N2     2 C2   C1
CONECT      O1     2 C12  C14
CONECT      CL2    1 C9
CONECT      CL1    1 C11
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN3    1 N3
END   
HET    3RR             35
HETNAM     3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrol
HETNAM   2 3RR o[2,3-d]pyrimidine-5-carbonitrile
FORMUL      3RR    C16 H12 Cl2 N4 O1

RESIDUE   3RS     65
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C27    4 C26  C31  C32  O28
CONECT      C31    4 C27  H31 H31A H31B
CONECT      C32    4 C27  H32 H32A H32B
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C25  H30 H30A
CONECT      C25    4 C26  C30  N15  H25
CONECT      N15    3 C25  C14 HN15
CONECT      C14    3 N15  O16  C13
CONECT      O16    1 C14
CONECT      C13    4 C14  C17  C12  H13
CONECT      C17    4 C13  H17 H17A H17B
CONECT      C12    4 C13  C9   H12 H12A
CONECT      C9     3 C12  C8   C10
CONECT      C8     3 C9   N7   N11
CONECT      N7     2 C8   C4
CONECT      N11    3 C8  HN11 HN1A
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 N7   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C18
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C24
CONECT      C24    4 C23  H24 H24A H24B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H25    1 C25
CONECT     HN15    1 N15
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    3RS             65
HETNAM     3RS (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R
HETNAM   2 3RS )-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropana
HETNAM   3 3RS mide
FORMUL      3RS    C27 H33 N3 O2

RESIDUE   3RT     62
CONECT      C1     4 C3   C20  H1   H2
CONECT      C2     3 C6   N1   N2
CONECT      C3     3 C1   C4   N1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C2   C5   H5
CONECT      N1     3 C2   C3   N3
CONECT      N2     2 C2   C7
CONECT      N3     2 N1   C7
CONECT      O1     2 C17  C18
CONECT      C7     3 N2   N3   N4
CONECT      C8     3 C9   C13  N4
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  N6
CONECT      C13    3 C8   C12  H8
CONECT      C14    3 C11  N5   N7
CONECT      C15    4 N7   C16  C19  H9
CONECT      O2     2 C22  C23
CONECT      C21    4 C22  C20  H10  H11
CONECT      C22    4 O2   C21  H12  H13
CONECT      C23    4 O2   C24  H14  H15
CONECT      C24    4 C23  C20  H16  H17
CONECT      C20    4 C1   C21  C24  H18
CONECT      N4     3 C7   C8   H19
CONECT      N6     3 C12  N5   H20
CONECT      N5     2 C14  N6
CONECT      N7     3 C14  C15  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 O1   C16  H24  H25
CONECT      C18    4 O1   C19  H26  H27
CONECT      C19    4 C15  C18  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C20
CONECT      H19    1 N4
CONECT      H20    1 N6
CONECT      H21    1 N7
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
END   
HET    3RT             62
HETNAM     3RT N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-
HETNAM   2 3RT pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H
HETNAM   3 3RT -indazole-3,6-diamine
FORMUL      3RT    C24 H29 N7 O2

RESIDUE   3RU     48
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 C9   N7   N11
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C17    4 C18  N15  H17 H17A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C23    4 C22  C18  H23 H23A
CONECT      C18    4 C17  C19  C23  H18
CONECT      N15    3 C17  C14 HN15
CONECT      C14    3 C13  N15  O16
CONECT      O16    1 C14
CONECT      C12    4 C13  C9   H12 H12A
CONECT      C9     3 C8   C10  C12
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C6   C2   H3
CONECT      N7     2 C6   C8
CONECT      N11    3 C8  HN11 HN1A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H18    1 C18
CONECT     HN15    1 N15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    3RU             48
HETNAM     3RU 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamid
HETNAM   2 3RU e
FORMUL      3RU    C19 H25 N3 O1

RESIDUE   3RV     41
CONECT      C1     3 C2   C6   F10
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C5   O8   O1
CONECT      O8     1 C7
CONECT      F10    1 C1
CONECT      N11    3 C4   C13  H4
CONECT      C13    3 N11  N14  S17
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  O18
CONECT      C16    3 C15  S17  C19
CONECT      S17    2 C13  C16
CONECT      O18    1 C15
CONECT      C19    3 C16  C21  H5
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H6
CONECT      C23    3 C22  C24  H7
CONECT      C24    3 C23  C25  H8
CONECT      C25    3 C24  C26  C39
CONECT      C26    3 C21  C25  C36
CONECT      O1     2 C7   H9
CONECT      C36    3 C26  C37  H10
CONECT      C37    3 C36  C38  H11
CONECT      C38    3 C37  C39  H12
CONECT      C39    3 C25  C38  H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N11
CONECT      H5     1 C19
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 O1
CONECT      H10    1 C36
CONECT      H11    1 C37
CONECT      H12    1 C38
CONECT      H13    1 C39
END   
HET    3RV             41
HETNAM     3RV 5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-
HETNAM   2 3RV 4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid
FORMUL      3RV    C21 H13 F1 N2 O3 S1

RESIDUE   3RW     52
CONECT      C1     3 N2   N3   H1
CONECT      N1     3 C13  C20  HN1
CONECT      O1     1 C9
CONECT      C2     3 N2   C5   N5
CONECT      N2     2 C1   C2
CONECT      C3     3 C4   N4   H3
CONECT      N3     2 C1   C6
CONECT      C4     3 C3   C5   C9
CONECT      N4     3 C3   C6   C7
CONECT      C5     3 C2   C4   C6
CONECT      N5     3 C2   HN5 HN5A
CONECT      C6     3 N3   N4   C5
CONECT      N6     2 C11  C12
CONECT      C7     4 N4   C8   C14  H7
CONECT      N7     2 C10  C13
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N8     2 C17  C21
CONECT      C9     3 O1   C4   C10
CONECT      C10    3 N7   C9   C11
CONECT      C11    3 N6   C10  H11
CONECT      C12    3 N6   C13  H12
CONECT      C13    3 N1   N7   C12
CONECT      C14    4 C7   H14 H14A H14B
CONECT      C15    3 C16  C17  C18
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 N8   C15  H17
CONECT      C18    4 C15  C20  H18 H18A
CONECT      C19    3 C16  C21  H19
CONECT      C20    4 N1   C18  H20 H20A
CONECT      C21    3 N8   C19  H21
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
END   
HET    3RW             52
HETNAM     3RW [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y
HETNAM   2 3RW l](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methano
HETNAM   3 3RW ne
FORMUL      3RW    C21 H22 N8 O1

RESIDUE   3RX     62
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      CAC    4 CAS  HAC HACA HACB
CONECT      CAD    3 CAF  CAR  HAD
CONECT      CAE    3 CAG  CAS  HAE
CONECT      CAF    4 CAD  CAJ  HAF HAFA
CONECT      CAG    4 CAE  NAP  HAG HAGA
CONECT      CAH    4 CAI  NAP  HAH HAHA
CONECT      CAI    4 CAH  NAQ  HAI HAIA
CONECT      CAJ    4 CAF  CAS  HAJ HAJA
CONECT      CAK    4 CAT  CAU  HAK HAKA
CONECT      CAL    4 CAT  CAV  HAL HALA
CONECT      CAM    4 CAU  CAV  HAM HAMA
CONECT      CAN    4 CAT  CAW  HAN HANA
CONECT      CAO    4 CAU  CAW  HAO HAOA
CONECT      NAP    3 CAG  CAH HNAP
CONECT      NAQ    3 CAI  CAX HNAQ
CONECT      CAR    3 CAA  CAB  CAD
CONECT      CAS    3 CAC  CAE  CAJ
CONECT      CAT    4 CAK  CAL  CAN  HAT
CONECT      CAU    4 CAK  CAM  CAO  HAU
CONECT      CAV    4 CAL  CAM  CAX  HAV
CONECT      CAW    4 CAN  CAO  CAX  HAW
CONECT      CAX    4 NAQ  CAV  CAW  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    3RX             62
HETNAM     3RX N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7
HETNAM   2 3RX R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
FORMUL      3RX    C22 H38 N2

RESIDUE   3RY     43
CONECT      O8     2 C7   H1
CONECT      C7     3 O8   O1   C5
CONECT      O1     1 C7
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   N11
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      N11    3 C4   C13  H6
CONECT      C13    3 N11  N14  S17
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  O18  C16
CONECT      S17    3 C13  C16  H16
CONECT      O18    1 C15
CONECT      C16    3 C15  S17  C19
CONECT      C19    4 C16  C21  H7   H8
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C39
CONECT      C26    3 C21  C25  C36
CONECT      C39    3 C25  C38  H12
CONECT      C38    3 C39  C37  H13
CONECT      C37    3 C38  C36  H14
CONECT      C36    3 C26  C37  H15
CONECT      H1     1 O8
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C6
CONECT      H6     1 N11
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C39
CONECT      H13    1 C38
CONECT      H14    1 C37
CONECT      H15    1 C36
CONECT      H16    1 S17
END   
HET    3RY             43
HETNAM     3RY 2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thi
HETNAM   2 3RY azol-2-yl]amino}benzoic acid
FORMUL      3RY    C21 H16 N2 O3 S1

RESIDUE   3RZ     32
CONECT      C1     4 C9   H1   H1A  H1B
CONECT      N2     2 C3   C9
CONECT      C3     3 N2   N4   C5
CONECT      N4     3 C3   HN4 HN4A
CONECT      C5     3 C3   C6   C12
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C11  C13
CONECT      N8     2 C6   C9
CONECT      C9     3 C1   N2   N8
CONECT      C10    3 C11  C12  H10
CONECT      C11    3 C7   C10  H11
CONECT      C12    3 C5   C10  H12
CONECT      C13    3 C7   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  N20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C18  N20 HN19
CONECT      N20    2 C16  N19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
END   
HET    3RZ             32
HETNAM     3RZ 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carbo
HETNAM   2 3RZ xamide
FORMUL      3RZ    C13 H12 N6 O1

RESIDUE   3S0     48
CONECT      OBD    1 CBB
CONECT      CBB    3 OBD  NBC  OBA
CONECT      NBC    3 CBB  HBC  HKL
CONECT      OBA    2 CBB  CAZ
CONECT      CAZ    4 OBA  CAT  HBM  HAZ
CONECT      CAT    4 CAZ  CAS  CAU  H1
CONECT      CAS    3 CAT  CAW  NAR
CONECT      CAW    3 CAS  OAX  OAY
CONECT      OAX    2 CAW  H2
CONECT      OAY    1 CAW
CONECT      NAR    2 CAS  CB
CONECT      CAU    4 CAT  SAV  HBL  HAU
CONECT      SAV    2 CAU  CB
CONECT      CB     4 NAR  SAV  CA   HB
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H3
CONECT      OXT    1 C
CONECT      N      3 CA   CAJ  H
CONECT      CAJ    3 N    OAK  CAF
CONECT      OAK    1 CAJ
CONECT      CAF    3 CAJ  NAG  CAE
CONECT      NAG    2 CAF  OAH
CONECT      OAH    2 NAG  CAI
CONECT      CAI    4 OAH  HAK  HAI  HAJ
CONECT      CAE    3 CAF  CAD  OAA
CONECT      CAD    3 CAE  CAC  HAD
CONECT      OAA    2 CAE  CAB
CONECT      CAB    3 OAA  CAC  HAB
CONECT      CAC    3 CAD  CAB  HAC
CONECT      HBC    1 NBC
CONECT      HKL    1 NBC
CONECT      HBM    1 CAZ
CONECT      HAZ    1 CAZ
CONECT      H1     1 CAT
CONECT      H2     1 OAX
CONECT      HBL    1 CAU
CONECT      HAU    1 CAU
CONECT      HB     1 CB
CONECT      HA     1 CA
CONECT      H3     1 O
CONECT      H      1 N
CONECT      HAK    1 CAI
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAI
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
END   
HET    3S0             48
HETNAM     3S0 (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2
HETNAM   2 3S0 -(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-
HETNAM   3 3S0 dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      3S0    C16 H18 N4 O9 S1

RESIDUE   3S1     32
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C3     3 C4   C2   H3
CONECT      C16    3 C8   C15  H16
CONECT      C8     3 C9   C16  C7
CONECT      C7     3 C6   C8   C2
CONECT      C11    3 C10  C15  C12
CONECT      C15    3 C16  C11  C14
CONECT      C2     3 C3   C7   C1
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N1   H13
CONECT      C12    3 C11  N1   O2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      N1     3 C13  C12 H141
CONECT      O2     1 C12
CONECT      O1     2 C1   HO1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT     H141    1 N1
END   
HET    3S1             32
HETNAM     3S1 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
FORMUL      3S1    C16 H13 N1 O2

RESIDUE   3S2     43
CONECT      C4     4 C5   C6   H4   H4A
CONECT      C5     4 C4   C7   H5   H5A
CONECT      C6     4 C4   N12  H6   H6A
CONECT      C7     4 C5   N13  H7   H7A
CONECT      C8     3 C10  O17  H8
CONECT      C10    4 C8   C9   N15  H10
CONECT      N12    3 C6   C1  HN12
CONECT      C1     4 N12  H1   H1A  H1B
CONECT      C2     4 C3   C9   H2   H2A
CONECT      C3     4 C2   N15  H3   H3A
CONECT      C9     4 C10  C2   N14  H9
CONECT      C11    3 N13  N15  O18
CONECT      N13    3 C7   C11 HN13
CONECT      N14    3 C9   S21 HN14
CONECT      N15    3 C10  C3   C11
CONECT      O16    1 S21
CONECT      O17    1 C8
CONECT      O18    1 C11
CONECT      O19    2 S21 HO19
CONECT      O20    1 S21
CONECT      S21    4 N14  O16  O19  O20
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT     HN13    1 N13
CONECT     HN14    1 N14
CONECT     HO19    1 O19
END   
HET    3S2             43
HETNAM     3S2 [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}py
HETNAM   2 3S2 rrolidin-3-yl]sulfamic acid
FORMUL      3S2    C11 H22 N4 O5 S1

RESIDUE   3S3     45
CONECT      OAK    1 CAI
CONECT      CAI    3 OAK  CAG  N
CONECT      CAG    4 CAI  CAF  NAH  HAG
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAF  CAD  HAE
CONECT      NAH    4 CAG  HBP  HAH  HBO
CONECT      N      3 CAI  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H1
CONECT      CB     4 CA   NAQ  SAU  HB
CONECT      NAQ    2 CB   CAR
CONECT      SAU    2 CB   CAT
CONECT      CAT    4 SAU  CAS  HBL  HAT
CONECT      CAS    4 CAT  CAY  CAR  HAS
CONECT      CAY    4 CAS  HBN  HBM  HAY
CONECT      CAR    3 NAQ  CAS  CAV
CONECT      CAV    3 CAR  OAW  OAX
CONECT      OAW    2 CAV  H2
CONECT      OAX    1 CAV
CONECT      HAG    1 CAG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HBP    1 NAH
CONECT      HAH    1 NAH
CONECT      HBO    1 NAH
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H1     1 O
CONECT      HB     1 CB
CONECT      HBL    1 CAT
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HBN    1 CAY
CONECT      HBM    1 CAY
CONECT      HAY    1 CAY
CONECT      H2     1 OAW
END   
HET    3S3             45
HETNAM     3S3 (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dih
HETNAM   2 3S3 ydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylet
HETNAM   3 3S3 hanaminium
FORMUL      3S3    C16 H20 N3 O5 S1 1+

RESIDUE   3S4     27
CONECT      C      4 C1   H    HA   HB
CONECT      O      2 C3   HO
CONECT      P      4 O3   O4   O5   O6
CONECT      C1     4 C    C2   O3   C4
CONECT      O1     2 C5   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C5
CONECT      C3     4 O    C2   H3   H3A
CONECT      O3     2 P    C1
CONECT      C4     4 C1   C5   H4   H4A
CONECT      O4     1 P
CONECT      C5     3 O1   O2   C4
CONECT      O5     2 P    HO5
CONECT      O6     2 P    HO6
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HO     1 O
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    3S4             27
HETNAM     3S4 (3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid
FORMUL      3S4    C6 H13 O7 P1

RESIDUE   3S5     19
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N04
CONECT      N03    2 C02  H3
CONECT      N04    3 C02  C05  H4
CONECT      C05    4 N04  C06  H5   H6
CONECT      C06    4 C05  S07  H7   H8
CONECT      S07    4 C06  O08  O09  O10
CONECT      O08    2 S07  H9
CONECT      O09    1 S07
CONECT      O10    1 S07
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N03
CONECT      H4     1 N04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 O08
END   
HET    3S5             19
HETSYN     3S5 2-carbamimidamidoethanesulfonic acid
HETNAM     3S5 Taurocyamine
FORMUL      3S5    C3 H9 N3 O3 S1

RESIDUE   3S6     31
CONECT      CAA    3 CAF  H1A  H2A
CONECT      CAF    3 CAA  CAH  H4A
CONECT      CAH    4 CAF  O1   H6   H7
CONECT      O1     2 CAH  C1
CONECT      C1     4 O1   O4   C2   H1
CONECT      O4     2 C1   C4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1A    1 CAA
CONECT      H2A    1 CAA
CONECT      H4A    1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    3S6             31
HETSYN     3S6 prop-2-en-1-yl beta-D-galactoside; prop-2-en-1-yl D-gal
HETSYN   2 3S6 actoside; prop-2-en-1-yl galactoside
HETNAM     3S6 prop-2-en-1-yl beta-D-galactofuranoside
FORMUL      3S6    C9 H16 O6

RESIDUE   3S9     24
CONECT      N14    1 C13
CONECT      C13    2 N14  C12
CONECT      C12    4 C13  N11  H1   H2
CONECT      N11    3 C12  C9   H3
CONECT      C9     3 N11  O10  O8
CONECT      O10    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C1   H4   H5
CONECT      C2     3 C3   C1   H6
CONECT      C3     3 C2   C4   H7
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C1   H10
CONECT      C1     3 C7   C2   C6
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 N11
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
END   
HET    3S9             24
HETNAM     3S9 benzyl (cyanomethyl)carbamate
FORMUL      3S9    C10 H10 N2 O2

RESIDUE   3SA     66
CONECT      C1X    4 C2X  O1X  O5X  H1X
CONECT      C2X    4 C1X  C3X  O2X  H2X
CONECT      C3X    4 C2X  C4X  O3X  H3X
CONECT      C4X    4 C3X  C5X  O4X  H4X
CONECT      C5X    4 C4X  C6X  O5X  H5X
CONECT      C6X    4 C5X  O6X H6X1 H6X2
CONECT      O1X    2 C1X  H6
CONECT      O2X    2 C2X  H5
CONECT      O3X    2 C3X  H4
CONECT      O4X    2 C4X  C1Y
CONECT      O5X    2 C1X  C5X
CONECT      O6X    2 C6X  H6X
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y
CONECT      O2Y    2 C2Y  H3
CONECT      C2Y    4 C1Y  O2Y  C3Y  H2Y
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      C3Y    4 C2Y  O3Y  C4Y  H3Y
CONECT      O3Y    2 C3Y  H2
CONECT      C4Y    4 C3Y  N4Y  C5Y  H1
CONECT      N4Y    3 C4Y  C1Z  H4Y
CONECT      C5Y    4 C4Y  O5Y  C6Y  H5Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C6Y    4 C5Y H6Y1 H6Y2 H6Y3
CONECT      C1Z    4 N4Y  C2Z  C6Z  H1Z
CONECT      C2Z    4 C1Z  O2Z  C3Z  H2Z
CONECT      O2Z    2 C2Z  H7
CONECT      C3Z    4 C4Z  C2Z  O3Z  H3Z
CONECT      O3Z    2 C3Z  H8
CONECT      O4Z    2 C4Z  H9
CONECT      C5Z    3 C4Z  C6Z  C7Z
CONECT      C6Z    3 C1Z  C5Z  H6Z
CONECT      C7Z    4 C5Z  O7Z H7Z1 H7Z2
CONECT      O7Z    2 C7Z  H7Z
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H6X1    1 C6X
CONECT     H6X2    1 C6X
CONECT      H6     1 O1X
CONECT      H5     1 O2X
CONECT      H4     1 O3X
CONECT      H6X    1 O6X
CONECT      H1Y    1 C1Y
CONECT      H3     1 O2Y
CONECT      H2Y    1 C2Y
CONECT      H4Z    1 C4Z
CONECT      H3Y    1 C3Y
CONECT      H2     1 O3Y
CONECT      H1     1 C4Y
CONECT      H4Y    1 N4Y
CONECT      H5Y    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H6Y3    1 C6Y
CONECT      H1Z    1 C1Z
CONECT      H2Z    1 C2Z
CONECT      H7     1 O2Z
CONECT      H3Z    1 C3Z
CONECT      H8     1 O3Z
CONECT      H9     1 O4Z
CONECT      H6Z    1 C6Z
CONECT     H7Z1    1 C7Z
CONECT     H7Z2    1 C7Z
CONECT      H7Z    1 O7Z
END   
HET    3SA             66
HETSYN     3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)
HETSYN   2 3SA CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-AL
HETSYN   3 3SA PHA-D-ERY  THRO-HEXOPYRANOSE
HETNAM     3SA ACARBOSE DERIVED TRISACCHARIDE
FORMUL      3SA    C19 H33 N1 O13

RESIDUE   3SB     39
CONECT      C1     3 C2   C6   C10
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 C3
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     3 C3   N3   HN2
CONECT      O2     2 C14  HO2
CONECT      C3     3 O1   C2   N2
CONECT      N3     2 N2   C4
CONECT      O3     2 C16  HO3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C11  C16
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C5   C12  C13
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 O2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 O3   C5   C15
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    3SB             39
HETNAM     3SB (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)met
HETNAM   2 3SB hylidene]-2-phenylethanehydrazide
FORMUL      3SB    C16 H17 N3 O3

RESIDUE   3SC     40
CONECT      C01    3 C02  C05  S24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20 CL27
CONECT      C20    3 C19  C21 CL28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT      S24    2 C01  C25
CONECT      C25    2 S24  N26
CONECT      N26    1 C25
CONECT     CL27    1 C19
CONECT     CL28    1 C20
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    3SC             40
HETNAM     3SC 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocya
HETNAM   2 3SC natopyrazolo[1,5-a]pyrimidin-7-amine
FORMUL      3SC    C19 H12 Cl2 N6 S1

RESIDUE   3SD     83
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C5   N2
CONECT      N2     2 O1   C3
CONECT      C3     3 C4   N2   C41
CONECT      C41    3 C3   O42  N7
CONECT      O42    1 C41
CONECT      C8     4 C10  N7   C9   H8
CONECT      C10    3 C8   O11  N13
CONECT      N7     3 C41  C8   HN7
CONECT      C9     4 C8   C33  H9   H9A
CONECT      C33    3 C9   O35  N34
CONECT      O35    1 C33
CONECT      N34    3 C33  C36 HN34
CONECT      C36    4 N34  C37  H36 H36A
CONECT      C37    4 C36  C40  C38  C39
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    4 C37  H39 H39A H39B
CONECT      O11    1 C10
CONECT      N13    3 C10  C12 HN13
CONECT      C12    4 N13  C15  C14  H12
CONECT      C15    3 C12  O19  N16
CONECT      O19    1 C15
CONECT      C14    4 C12  C17  H14 H14A
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    3 C17  C28  C32
CONECT      C28    3 C18  C29  H28
CONECT      C32    3 C18  C31  H32
CONECT      C29    3 C28  C30  H29
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C29  C31  H30
CONECT      C20    4 C21  N16  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C27  C25
CONECT      C26    3 C21  C25  H26
CONECT      N16    3 C15  C20 HN16
CONECT      C23    3 C22  C24  H23
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C24  C26  H25
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN34    1 N34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT     HN13    1 N13
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H25    1 C25
END   
HET    3SD             83
HETNAM     3SD N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl
HETNAM   2 3SD )amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-o
HETNAM   3 3SD xazol-3-yl)carbonyl]-L-aspartamide
FORMUL      3SD    C32 H41 N5 O5

RESIDUE   3SE     39
CONECT      O      1 C3
CONECT      C3     3 O    C2   N
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C    H1   H1A
CONECT      C      4 C1   F2   F1   F
CONECT      F2     1 C
CONECT      F1     1 C
CONECT      F      1 C
CONECT      N      3 C3   C8   C4
CONECT      C8     4 N    C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   C9   H6
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N    C5   H4   H4A
CONECT      C9     3 C6   N2   O1
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N1   C11
CONECT      N1     2 C10  O1
CONECT      O1     2 C9   N1
CONECT      C11    3 C10  S    N3
CONECT      S      2 C11  C13
CONECT      C13    3 S    C12  H13
CONECT      C12    3 C13  N3   H12
CONECT      N3     2 C11  C12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    3SE             39
HETNAM     3SE 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia
HETNAM   2 3SE zol-5-yl]piperidin-1-yl}butan-1-one
FORMUL      3SE    C14 H15 F3 N4 O2 S1

RESIDUE   3SF     42
CONECT      C      4 F    C1   F1   F2
CONECT      F      1 C
CONECT      N      3 C4   C5   C9
CONECT      O      1 C4
CONECT      S      2 C12  C14
CONECT      C1     4 C    C2   H1   H1A
CONECT      F1     1 C
CONECT      N1     2 O1   C11
CONECT      O1     2 N1   C10
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C
CONECT      N2     2 C10  C11
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C12  C13
CONECT      C4     3 N    O    C3
CONECT      C5     4 N    C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N    C8   H9   H9A
CONECT      C10    3 O1   N2   C7
CONECT      C11    3 N1   N2   C12
CONECT      C12    3 S    N3   C11
CONECT      C13    3 N3   C14  H13
CONECT      C14    3 S    C13  H14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    3SF             42
HETNAM     3SF 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia
HETNAM   2 3SF zol-5-yl]piperidin-1-yl}pentan-1-one
FORMUL      3SF    C15 H17 F3 N4 O2 S1

RESIDUE   3SG     60
CONECT      C2     3 C3   C7   F1
CONECT      C3     3 C2   N4   H1
CONECT      C5     3 C6   N4   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   N8
CONECT      C11    3 C12  C18  C9
CONECT      C12    3 C11  C13  H4
CONECT      C15    4 C14  N16  H5   H6
CONECT      C17    3 C18  C19  C14
CONECT      C18    3 C11  C17  H7
CONECT      C19    3 C17  C24  C20
CONECT      C21    3 C20  C22  H8
CONECT      C23    3 C24  C22  C25
CONECT      C24    3 C19  C23  H9
CONECT      O26    1 C25
CONECT      C30    3 C31  C35  C29
CONECT      C31    3 C30  C32  H10
CONECT      C32    3 C31  C33  H11
CONECT      C33    3 C32  C28  F34
CONECT      C35    3 C30  O36  O37
CONECT      C38    4 O37  H12  H13  H14
CONECT      F1     1 C2
CONECT      N4     2 C3   C5
CONECT      N8     3 C7   C9   H15
CONECT      C9     3 C11  N8   O10
CONECT      O10    1 C9
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C15  C17  C13
CONECT      N16    3 C15  H17  H18
CONECT      C20    3 C19  C21  H20
CONECT      C22    3 C21  C23  H21
CONECT      C25    3 C23  O26  N27
CONECT      N27    3 C25  C28  H22
CONECT      C28    3 C33  N27  C29
CONECT      C29    3 C30  C28  H23
CONECT      F34    1 C33
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 C38
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 N8
CONECT      H16    1 C13
CONECT      H17    1 N16
CONECT      H18    1 N16
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 N27
CONECT      H23    1 C29
END   
HET    3SG             60
HETNAM     3SG methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)
HETNAM   2 3SG carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoat
HETNAM   3 3SG e
FORMUL      3SG    C28 H22 F2 N4 O4

RESIDUE   3SH     42
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   H4   H5   H6
CONECT      N9     3 C1   C10  H7
CONECT      C10    3 N9   S11  N14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C21
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C10  C13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C15  C19  H12
CONECT      C21    3 C12  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  H13  H14
CONECT      C25    4 C24  H15  H16  H17
CONECT      CL8    1 C5
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N9
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
END   
HET    3SH             42
HETNAM     3SH ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-t
HETNAM   2 3SH hiazole-5-carboxylate
FORMUL      3SH    C19 H17 Cl1 N2 O2 S1

RESIDUE   3SJ     54
CONECT      C31    3 C30  C32  H1
CONECT      C30    3 C31  C29  H2
CONECT      C32    3 C31  C27  H3
CONECT      C25    3 C26  C27  H4
CONECT      C19    3 C21  C18  H5
CONECT      C20    3 C17  C18  H6
CONECT      C29    3 C30  C28  H7
CONECT      C21    3 C19  C16  H8
CONECT      C17    3 C20  C16  H9
CONECT      C26    3 C25  C22  H10
CONECT      C4     3 C3   N5   H11
CONECT      C27    3 C32  C25  C28
CONECT      C18    3 C19  C20  C22
CONECT      C3     3 C4   C2   C8
CONECT      C28    3 C29  C27  N24
CONECT      C16    3 C21  C17  O15
CONECT      C22    3 C26  C18  N24
CONECT      C2     3 C3   C1   N6
CONECT      C12    3 C11  C8   H12
CONECT      C11    3 C12  C10  H13
CONECT      C9     3 C8   N13  H14
CONECT      C8     3 C3   C12  C9
CONECT      C10    3 C11  N13  O23
CONECT      C7     4 N5   H15  H16  H17
CONECT      C14    4 N13  H18  H19  H20
CONECT      C1     4 C2   O15  H21  H22
CONECT      N24    2 C28  C22
CONECT      N6     2 C2   N5
CONECT      N5     3 C4   C7   N6
CONECT      N13    3 C9   C10  C14
CONECT      O23    1 C10
CONECT      O15    2 C16  C1
CONECT      H1     1 C31
CONECT      H2     1 C30
CONECT      H3     1 C32
CONECT      H4     1 C25
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C29
CONECT      H8     1 C21
CONECT      H9     1 C17
CONECT      H10    1 C26
CONECT      H11    1 C4
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C9
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C1
CONECT      H22    1 C1
END   
HET    3SJ             54
HETNAM     3SJ 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methy
HETNAM   2 3SJ l}-1H-pyrazol-4-yl)pyridin-2(1H)-one
FORMUL      3SJ    C26 H22 N4 O2

RESIDUE   3SK     18
CONECT      O8     1 C1
CONECT      C1     3 O8   O9   C2
CONECT      O9     2 C1   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   C10
CONECT      C10    4 C7   H6   H7   H8
CONECT      H1     1 O9
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
END   
HET    3SK             18
HETNAM     3SK 2-methylbenzoic acid
FORMUL      3SK    C8 H8 O2

RESIDUE   3SL     16
CONECT      O11    2 C1   H11
CONECT      C1     3 O11  O12  C2
CONECT      O12    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   S    H31  H32
CONECT      S      4 C3   O3S  O1S  O2S
CONECT      O3S    1 S
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      H11    1 O11
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2S    1 O2S
END   
HET    3SL             16
HETSYN     3SL (R)-2-HYDROXY-3-SULFOPROPANOIC ACID
HETNAM     3SL (2R)-3-SULFOLACTIC ACID
FORMUL      3SL    C3 H6 O6 S1

RESIDUE   3SM     49
CONECT      C13    3 C17  N12  C14
CONECT      C17    4 C13  N18  H35  H36
CONECT      C16    3 C15  C11  H34
CONECT      C15    3 C16  C14  H33
CONECT      C19    3 C21  N18  O20
CONECT      C21    4 C19  O22  H38  H39
CONECT      C23    4 O22  H41  H40  H42
CONECT      C11    3 C16  C9   N12
CONECT      C27    4 N26  H45  H44  H46
CONECT      N1     3 C2   C5   C28
CONECT      C2     3 N1   N3   H29
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C25
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   N8   N24
CONECT      N8     3 C7   C9   H30
CONECT      C9     3 C11  N8   C10
CONECT      C10    3 C6   C9   H31
CONECT      N12    2 C13  C11
CONECT      C14    3 C13  C15  H32
CONECT      N18    3 C17  C19  H37
CONECT      O20    1 C19
CONECT      O22    2 C21  C23
CONECT      N24    2 C7   C25
CONECT      C25    3 C4   N24  N26
CONECT      N26    3 C27  C25  H43
CONECT      C28    4 N1   H48  H47  H49
CONECT      H35    1 C17
CONECT      H36    1 C17
CONECT      H34    1 C16
CONECT      H33    1 C15
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H41    1 C23
CONECT      H40    1 C23
CONECT      H42    1 C23
CONECT      H45    1 C27
CONECT      H44    1 C27
CONECT      H46    1 C27
CONECT      H29    1 C2
CONECT      H30    1 N8
CONECT      H31    1 C10
CONECT      H32    1 C14
CONECT      H37    1 N18
CONECT      H43    1 N26
CONECT      H48    1 C28
CONECT      H47    1 C28
CONECT      H49    1 C28
END   
HET    3SM             49
HETNAM     3SM 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroim
HETNAM   2 3SM idazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}met
HETNAM   3 3SM hyl)acetamide
FORMUL      3SM    C19 H21 N7 O2

RESIDUE   3SN     59
CONECT      C14    3 C13  C15  F16
CONECT      C5     4 C6   N4   H1   H2
CONECT      C6     4 C5   N7   H3   H4
CONECT      C11    3 C10  C12  H5
CONECT      C8     4 C9   N7   H6   H7
CONECT      C9     4 C8   N4   H8   H9
CONECT      C10    3 C11  N7   C15
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C14  C12  C17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C5   C9   C2
CONECT      N7     3 C6   C8   C10
CONECT      C15    3 C14  C10  H14
CONECT      F16    1 C14
CONECT      C17    4 C13  N18  H15  H16
CONECT      N18    3 C17  C19  S23
CONECT      C19    4 N18  C20  C22  H17
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C19  C21  H22  H23
CONECT      S23    4 N18  O24  O25  C26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      C26    3 S23  C27  C31
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C28  C30  H26
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C26  C30  H28
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C31
END   
HET    3SN             59
HETNAM     3SN N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobu
HETNAM   2 3SN tylbenzenesulfonamide
FORMUL      3SN    C23 H28 F1 N3 O3 S1

RESIDUE   3SO     47
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C13
CONECT      C03    3 C02  N04  C28
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  H2
CONECT      C06    3 C05  C07  C13
CONECT      C07    4 C06  O08  H3   H4
CONECT      O08    2 C07  P09
CONECT      P09    4 O08  O10  O11  O12
CONECT      O10    1 P09
CONECT      O11    2 P09  H5
CONECT      O12    2 P09  H6
CONECT      C13    3 C02  C06  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  O27
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  N20  H11
CONECT      N20    3 C19  C21  H12
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C18  C21  C23
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C21  C25  H16
CONECT      O27    1 C16
CONECT      C28    4 C03  H17  H18  H19
CONECT      H1     1 O01
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C07
xxCONECT      H5     1 O11
xxCONECT      H6     1 O12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 N20
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
END   
HET    3SO             47
HETNAM     3SO {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl
HETNAM   2 3SO ]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
FORMUL      3SO    C19 H19 N2 O6 P1

RESIDUE   3SP     65
CONECT      C18    3 O19  C20  N17
CONECT      O19    1 C18
CONECT      C20    4 C18  C24  N21  H20
CONECT      C24    4 C20  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N21    3 C20  C22 HN21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O31  O32
CONECT      O31    2 C23 HO31
CONECT      O32    1 C23
CONECT      N17    3 C18  C13  C16
CONECT      C13    4 N17  C11  C14  H13
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N17  C15 H161 H162
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S5   C9
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   N7   N8
CONECT      N7     2 C6   HN7
CONECT      N8     3 C6  HN81 HN82
CONECT      C9     4 C4   N10  H91  H92
CONECT      N10    3 C11  C9  HN10
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HN21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO31    1 O31
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
END   
HET    3SP             65
HETNAM     3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMIN
HETNAM   2 3SP O(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      3SP    C22 H33 N5 O4 S1

RESIDUE   3SQ     19
CONECT      C2     3 C4   N1   H1
CONECT      C4     3 C2   C6   N3
CONECT      C5     3 N1   N3   H2
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C11    3 C6   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C9     3 C10  C8   F
CONECT      C8     3 C7   C9   H6
CONECT      N1     3 C2   C5   H7
CONECT      N3     2 C4   C5
CONECT      F      1 C9
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C8
CONECT      H7     1 N1
END   
HET    3SQ             19
HETNAM     3SQ 4-(4-fluorophenyl)-1H-imidazole
FORMUL      3SQ    C9 H7 F1 N2

RESIDUE   3SR     62
CONECT      C1     3 C2   N6   O10
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   N9   N4
CONECT      C5     3 N4   O11  N6
CONECT      C16    4 C17  C18  C15  H1
CONECT      C17    4 C16  H2   H3   H4
CONECT      C18    4 C16  H5   H6   H7
CONECT      C19    4 N20  C8   H8   H9
CONECT      C21    4 C22  N20  H10  H11
CONECT      O32    1 C26
CONECT      C26    3 O32  C27  N23
CONECT      C27    3 C26  O31  C28
CONECT      O31    2 C27  C30
CONECT      C30    3 O31  C29  H12
CONECT      C29    3 C30  C28  H13
CONECT      C28    3 C27  C29  H14
CONECT      N23    3 C26  C22  C24
CONECT      C22    4 C21  N23  H15  H16
CONECT      C24    4 N23  C25  H17  H18
CONECT      C25    4 C24  N20  H19  H20
CONECT      N20    3 C19  C21  C25
CONECT      C8     3 C19  N7   N9
CONECT      N7     3 C2   C8   C14
CONECT      C14    4 N7   C15  H22  H23
CONECT      C15    4 C16  C14  H24  H25
CONECT      N9     2 C3   C8
CONECT      N4     3 C3   C5   C12
CONECT      C12    4 N4   H26  H27  H28
CONECT      O11    1 C5
CONECT      N6     3 C1   C5   C13
CONECT      C13    4 N6   H29  H30  H31
CONECT      O10    1 C1
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C30
CONECT      H13    1 C29
CONECT      H14    1 C28
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C13
END   
HET    3SR             62
HETNAM     3SR 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-di
HETNAM   2 3SR methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dion
HETNAM   3 3SR e
FORMUL      3SR    C22 H30 N6 O4

RESIDUE   3SS     13
CONECT      C1     4 C2   C4   H1   H2
CONECT      C2     4 C1   S7   H3   H4
CONECT      C4     3 C1   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   H5
CONECT      S7     2 C2   S1
CONECT      S1     2 S7   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O6
CONECT      H6     1 S1
END   
HET    3SS             13
HETNAM     3SS 3-disulfanylpropanoic acid
FORMUL      3SS    C3 H6 O2 S2

RESIDUE   3ST     58
CONECT      C1     3 C2   O28  N6
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   N4   N7
CONECT      C8     3 N9   C15  N7
CONECT      N9     3 C2   C8   C10
CONECT      C10    4 N9   C11  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C13    4 C12  H5   H6   H7
CONECT      C14    4 C12  H8   H9   H10
CONECT      C15    4 C8   N16  H11  H12
CONECT      C17    4 C18  N16  H13  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C20    4 C21  C19  H17  H18
CONECT      C21    4 C20  N16  H19  H20
CONECT      C22    3 C19  O24  N23
CONECT      C25    4 N6   H21  H22  H23
CONECT      O28    1 C1
CONECT      N6     3 C1   C25  C5
CONECT      C5     3 N6   O26  N4
CONECT      O26    1 C5
CONECT      N4     3 C3   C5   C27
CONECT      C27    4 N4   H24  H25  H26
CONECT      N7     2 C3   C8
CONECT      C12    4 C11  C13  C14  H27
CONECT      N16    3 C15  C17  C21
CONECT      C19    4 C18  C20  C22  H29
CONECT      O24    1 C22
CONECT      N23    3 C22  H30  H31
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C12
CONECT      H29    1 C19
CONECT      H30    1 N23
CONECT      H31    1 N23
END   
HET    3ST             58
HETNAM     3ST 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-te
HETNAM   2 3ST trahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
FORMUL      3ST    C19 H30 N6 O3

RESIDUE   3SU     24
CONECT      OAM    2 CAL  H1
CONECT      CAL    3 OAM  OAN  CAJ
CONECT      OAN    1 CAL
CONECT      CAJ    3 CAL  SAP  CAI
CONECT      SAP    2 CAJ  H9
CONECT      CAI    3 CAJ  CAH  H2
CONECT      CAH    3 CAI  CAE  CAK
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H4
CONECT      CAC    3 CAD  CAB  H5
CONECT      CAB    3 CAC  BR   CAG
CONECT      BR     1 CAB
CONECT      CAG    3 CAB  CAF  H6
CONECT      CAF    3 CAE  CAG  NAA
CONECT      NAA    3 CAF  CAK  H7
CONECT      CAK    3 CAH  NAA  H8
CONECT      H1     1 OAM
CONECT      H2     1 CAI
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAG
CONECT      H7     1 NAA
CONECT      H8     1 CAK
CONECT      H9     1 SAP
END   
HET    3SU             24
HETNAM     3SU (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic a
HETNAM   2 3SU cid
FORMUL      3SU    C11 H8 Br1 N1 O2 S1

RESIDUE   3SV     65
CONECT      C5'    4 C3'  H1   H2   H3
CONECT      C3'    4 C5'  C4'  C2'  H4
CONECT      C4'    4 C3'  H5   H6   H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 C2'  C1   H10  H11
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C6'  C3
CONECT      C6'    4 C2   C7'  H12  H13
CONECT      C7'    4 C6'  H14  H15  H16
CONECT      C3     4 C2   C4   H17  H18
CONECT      C4     4 C3   C5   H19  H20
CONECT      C5     4 C4   C6   H21  H22
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H23
CONECT      C8     4 C7   C19  C9   H24
CONECT      C19    4 C8   H25  H26  H27
CONECT      C9     4 C8   C10  H28  H29
CONECT      C10    4 C9   C11  H30  H31
CONECT      C11    4 C10  C12  H32  H33
CONECT      C12    4 C11  C20  C13  H34
CONECT      C20    4 C12  H35  H36  H37
CONECT      C13    4 C12  C14  H38  H39
CONECT      C14    3 C13  O1   O2
CONECT      O1     2 C14  H40
CONECT      O2     1 C14
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C4'
CONECT      H7     1 C4'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 C1'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
CONECT      H14    1 C7'
CONECT      H15    1 C7'
CONECT      H16    1 C7'
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C12
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C13
CONECT      H39    1 C13
CONECT      H40    1 O1
END   
HET    3SV             65
HETNAM     3SV (3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-
HETNAM   2 3SV ylidene]-3,7-dimethyloctanoic acid
FORMUL      3SV    C23 H40 O2

RESIDUE   3SW     60
CONECT      C1     4 C2   C6   H1   H2
CONECT      C10    3 C11  C9   H3
CONECT      C11    3 C10  C12  H4
CONECT      C9     3 C10  C8   H5
CONECT      O2     2 C14  H6
CONECT      C14    3 O2   C13  O1
CONECT      C20    4 C12  H7   H8   H9
CONECT      C19    4 C8   H10  H11  H12
CONECT      C12    3 C11  C20  C13
CONECT      C13    3 C14  C12  H13
CONECT      C2     4 C1   C3   H14  H15
CONECT      C4     3 C5   C3   C6'
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C9   C19  C7
CONECT      C3     4 C2   C4   H17  H18
CONECT      O1     1 C14
CONECT      C4'    4 C3'  H19  H20  H21
CONECT      C3'    4 C4'  C5'  C2'  H22
CONECT      C5'    4 C3'  H23  H24  H25
CONECT      C2'    4 C3'  C1'  H26  H27
CONECT      C1'    4 C5   C2'  H28  H29
CONECT      C6'    4 C4   C7'  C8'  H30
CONECT      C7'    4 C6'  C8'  H31  H32
CONECT      C8'    4 C6'  C7'  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 O2
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C13
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C7
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C4'
CONECT      H20    1 C4'
CONECT      H21    1 C4'
CONECT      H22    1 C3'
CONECT      H23    1 C5'
CONECT      H24    1 C5'
CONECT      H25    1 C5'
CONECT      H26    1 C2'
CONECT      H27    1 C2'
CONECT      H28    1 C1'
CONECT      H29    1 C1'
CONECT      H30    1 C6'
CONECT      H31    1 C7'
CONECT      H32    1 C7'
CONECT      H33    1 C8'
CONECT      H34    1 C8'
END   
HET    3SW             60
HETNAM     3SW (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohe
HETNAM   2 3SW x-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
FORMUL      3SW    C24 H34 O2

RESIDUE   3SX     64
CONECT      C4     4 C2   N5   H1   H2
CONECT      C14    4 N13  C15  H3   H4
CONECT      C6     4 C7   N5   H5   H6
CONECT      C11    3 C10  C12  H7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   N13
CONECT      C12    3 C11  C7   H10
CONECT      C3     4 C2   H11  H12  H13
CONECT      C1     4 C2   H14  H15  H16
CONECT      C2     4 C4   C3   C1   H17
CONECT      N5     3 C4   C6   S22
CONECT      N13    3 C14  C10  C18
CONECT      C15    4 C14  N16  H18  H19
CONECT      N16    3 C15  C17  C19
CONECT      C17    4 N16  C18  H20  H21
CONECT      C18    4 N13  C17  H22  H23
CONECT      C19    3 N16  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  H24  H25  H26
CONECT      S22    4 N5   O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26  H27  H28
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C28  C30  H31
CONECT      C30    3 C29  C31  H32
CONECT      C31    3 C26  C30  H33
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C31
END   
HET    3SX             64
HETNAM     3SX N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)
HETNAM   2 3SX -1-phenylmethanesulfonamide
FORMUL      3SX    C24 H33 N3 O3 S1

RESIDUE   3SY     21
CONECT      O7     2 C3   H1
CONECT      C3     4 O7   C1   H2   H3
CONECT      C1     4 C3   C2   C4   C5
CONECT      C2     4 C1   O6   H4   H5
CONECT      O6     2 C2   H6
CONECT      C4     4 C1   O8   H7   H8
CONECT      O8     2 C4   H9
CONECT      C5     4 C1   O9   H10  H11
CONECT      O9     2 C5   H12
CONECT      H1     1 O7
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 O6
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 O8
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 O9
END   
HET    3SY             21
HETNAM     3SY 2,2-bis(hydroxymethyl)propane-1,3-diol
FORMUL      3SY    C5 H12 O4

RESIDUE   3SZ     53
CONECT      NAA    3 CAV HNAA HNAB
CONECT      OAB    1 SBC
CONECT      OAC    1 SBC
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAV  HAG
CONECT      CAH    3 CAF  CAW  HAH
CONECT      CAI    3 CAJ  CAX  HAI
CONECT      CAJ    3 CAI  CAY  HAJ
CONECT      CAK    3 CAV  CAW  HAK
CONECT      CAL    3 CAX  CAZ  HAL
CONECT      CAM    4 CAP  CAQ  HAM HAMA
CONECT      CAN    4 CAO  OAT  HAN HANA
CONECT      CAO    4 CAN  OAU  HAO HAOA
CONECT      CAP    4 CAM  NBA  HAP HAPA
CONECT      CAQ    4 CAM  NBB  HAQ HAQA
CONECT      CAR    4 CAS  NBA  HAR HARA
CONECT      CAS    4 CAR  NBB  HAS HASA
CONECT      OAT    2 CAN  CAY
CONECT      OAU    2 CAO  CAZ
CONECT      CAV    3 NAA  CAG  CAK
CONECT      CAW    3 CAH  CAK  SBC
CONECT      CAX    3 CAI  CAL  SBD
CONECT      CAY    3 CAJ  OAT  CAZ
CONECT      CAZ    3 CAL  OAU  CAY
CONECT      NBA    3 CAP  CAR  SBC
CONECT      NBB    3 CAQ  CAS  SBD
CONECT      SBC    4 OAB  OAC  CAW  NBA
CONECT      SBD    4 OAD  OAE  CAX  NBB
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
END   
HET    3SZ             53
HETNAM     3SZ 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-di
HETNAM   2 3SZ azepan-1-yl]sulfonyl}aniline
FORMUL      3SZ    C19 H23 N3 O6 S2

RESIDUE   3T0     41
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT     BRAE    1 CAR
CONECT      CAF    3 CAT  CAX  HAF
CONECT      CAG    3 CAJ  CAQ  HAG
CONECT      CAH    3 CAK  CAQ  HAH
CONECT      CAI    3 CAL  CAR  HAI
CONECT      CAJ    3 CAG  CAS  HAJ
CONECT      CAK    3 CAH  CAS  HAK
CONECT      CAL    3 CAI  CAU  HAL
CONECT      CAM    3 CAR  CAT  HAM
CONECT      CAN    4 CAS  NAY  HAN HANA
CONECT      OAO    2 CAA  CAU
CONECT      SAP    2 CAV  CAX
CONECT      CAQ    3 CAB  CAG  CAH
CONECT      CAR    3BRAE  CAI  CAM
CONECT      CAS    3 CAJ  CAK  CAN
CONECT      CAT    3 CAF  CAM  CAU
CONECT      CAU    3 CAL  OAO  CAT
CONECT      CAV    3 OAC  SAP  NAY
CONECT      CAW    3 OAD  CAX  NAY
CONECT      CAX    3 CAF  SAP  CAW
CONECT      NAY    3 CAN  CAV  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
END   
HET    3T0             41
HETNAM     3T0 (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl
HETNAM   2 3T0 )-1,3-thiazolidine-2,4-dione
FORMUL      3T0    C19 H16 Br1 N1 O3 S1

RESIDUE   3T1     55
CONECT      C1     3 O1   C2   C28
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C12  H3
CONECT      C4     4 C3   C25  H4   H4A
CONECT      N5     3 C25  C26  H61
CONECT      C6     3 C7   C26  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C27  H9
CONECT      N10    3 C11  C27 HN10
CONECT      C11    4 N10  C18  C28  H11
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C21    3 C20  O21  C22
CONECT      O21    2 C21 HO21
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 O22  H24 H24A H24B
CONECT      C25    3 C4   N5   C28
CONECT      C26    3 N5   C6   C27
CONECT      C27    3 C9   N10  C26
CONECT      C28    3 C1   C11  C25
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H61    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    3T1             55
HETNAM     3T1 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phen
HETNAM   2 3T1 yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin
HETNAM   3 3T1 -1-one
FORMUL      3T1    C26 H23 Cl1 N2 O3

RESIDUE   3T2     62
CONECT      C13    3 C12  C14  H1
CONECT      C11    3 C10  C12  H2
CONECT      C9     3 C8   C10  H3
CONECT      C8     3 C9   C7   C19
CONECT      C20    4 C12  H4   H5   H6
CONECT      O1     2 C14  H7
CONECT      O2     1 C14
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   C6'
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     4 C3   C5   H10  H11
CONECT      C5     4 C4   C6   H12  H13
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C8   C6   H14
CONECT      C10    3 C11  C9   H15
CONECT      C12    3 C13  C11  C20
CONECT      C14    3 C13  O1   O2
CONECT      C4'    4 C3'  H16  H17  H18
CONECT      C3'    4 C4'  C5'  C2'  H19
CONECT      C5'    4 C3'  H20  H21  H22
CONECT      C2'    4 C3'  C1'  H23  H24
CONECT      C1'    4 C1   C2'  H25  H26
CONECT      C6'    4 C2   C7'  C8'  H27
CONECT      C7'    4 C6'  H28  H29  H30
CONECT      C8'    4 C6'  H31  H32  H33
CONECT      C19    4 C8   H34  H35  H36
CONECT      H1     1 C13
CONECT      H2     1 C11
CONECT      H3     1 C9
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 O1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C10
CONECT      H16    1 C4'
CONECT      H17    1 C4'
CONECT      H18    1 C4'
CONECT      H19    1 C3'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
CONECT      H22    1 C5'
CONECT      H23    1 C2'
CONECT      H24    1 C2'
CONECT      H25    1 C1'
CONECT      H26    1 C1'
CONECT      H27    1 C6'
CONECT      H28    1 C7'
CONECT      H29    1 C7'
CONECT      H30    1 C7'
CONECT      H31    1 C8'
CONECT      H32    1 C8'
CONECT      H33    1 C8'
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C19
END   
HET    3T2             62
HETNAM     3T2 (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(prop
HETNAM   2 3T2 an-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic aci
HETNAM   3 3T2 d
FORMUL      3T2    C24 H36 O2

RESIDUE   3T3     59
CONECT      C6     4 C7   S13  H1   H2
CONECT      S8     2 C9   H3
CONECT      C21    3 N18  C28  C37
CONECT      C22    3 C23  N18  C27
CONECT      C23    3 C22  C24  H4
CONECT      C25    3 O3   C24  C26
CONECT      O1     1 C30
CONECT      O2     1 C31
CONECT      O3     2 C25  H5
CONECT      C5     4 S10  C16  H6   H7
CONECT      C7     4 C6   S14  H8   H9
CONECT      C9     4 S8   N12  H10  H11
CONECT      S10    3 C5   C15  RU
CONECT      C11    4 S13  C15  H12  H13
CONECT      N12    2 C9   RU
CONECT      S13    3 C6   C11  RU
CONECT      S14    3 C7   C16  RU
CONECT      C15    4 S10  C11  H15  H16
CONECT      C16    4 C5   S14  H17  H18
CONECT      N18    3 C21  C22  RU
CONECT      N19    3 C30  C31  H19
CONECT      N20    3 C36  C37  RU
CONECT      C24    3 C23  C25  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C21  C27  C29
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 O1   N19  C29
CONECT      C31    3 O2   N19  C32
CONECT      C32    3 C29  C31  C33
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C34  C36  F4
CONECT      C36    3 N20  C35  H23
CONECT      C37    3 C21  N20  C33
CONECT      F4     1 C35
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 S8
CONECT      H4     1 C23
CONECT      H5     1 O3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N19
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C34
CONECT      H23    1 C36
END   
HET    3T3             59
HETSYN     3T3 (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole
HETSYN   2 3T3 -5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium
HETSYN   3 3T3 (II)-isothiocyanate; EM5
HETNAM     3T3 [(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrid
HETNAM   2 3T3 o[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kap
HETNAM   3 3T3 pa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)rut
HETNAM   4 3T3 henium
FORMUL      3T3    C24 H22 F1 N4 O3 Ru1 S4

RESIDUE   3T4     39
CONECT      C1     3 N2   C5   C25
CONECT      CL1    1 C13
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C5   C7   C23
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O22
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 CL1  C12  C15
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 H121
CONECT      O22    1 C9
CONECT      C23    3 C6   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C1   C24  C26
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H121    1 O21
END   
HET    3T4             39
HETNAM     3T4 {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}a
HETNAM   2 3T4 cetic acid
FORMUL      3T4    C17 H12 Cl1 N3 O6

RESIDUE   3T5     62
CONECT      F      1 C5
CONECT      P      4 O5   O6   O7   O8
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C4   HO1
CONECT      C2     4 C1   C3   C17  C21
CONECT      O2     1 C11
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C21  HO3
CONECT      C4     4 O1   C3   C5   H4
CONECT      O4     1 C22
CONECT      C5     4 F    C4   C7   C16
CONECT      O5     2 P    C23
CONECT      O6     1 P
CONECT      C7     4 C5   C8   C9   C13
CONECT      O7     2 P    HO7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O8     2 P    HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C7   C12  C14
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C5   C15  C17  H16
CONECT      C17    4 C2   C16  C18  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 C2   O3   C19  C22
CONECT      C22    3 O4   C21  C23
CONECT      C23    4 O5   C22  H23 H23A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
xxCONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    3T5             62
HETSYN     3T5 Dexamethasone 21-phosphate
HETNAM     3T5 (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,
HETNAM   2 3T5 20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
FORMUL      3T5    C22 H30 F1 O8 P1

RESIDUE   3T7     63
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N38  O39
CONECT      C03    3 S02  N04  S37
CONECT      N04    2 C03  N05
CONECT      N05    2 N04  C06
CONECT      C06    3 N05  N07  S37
CONECT      N07    3 C06  C08  C20
CONECT      C08    4 N07  C09  H1   H2
CONECT      C09    3 C08  C10  N19
CONECT      C10    3 C09  N11  H3
CONECT      N11    3 C10  C12  N18
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C12  C16  H8
CONECT      N18    2 N11  N19
CONECT      N19    2 C09  N18
CONECT      C20    4 N07  C21  H9   H10
CONECT      C21    3 C20  C22  N36
CONECT      C22    3 C21  N23  H11
CONECT      N23    3 C22  C24  N35
CONECT      C24    4 N23  C25  O31  H12
CONECT      C25    4 C24  C26  O34  H13
CONECT      C26    4 C25  C27  O33  H14
CONECT      C27    4 C26  C28  O32  H15
CONECT      C28    4 C27  C29  O31  H16
CONECT      C29    4 C28  O30  H17  H18
CONECT      O30    2 C29  H19
CONECT      O31    2 C24  C28
CONECT      O32    2 C27  H20
CONECT      O33    2 C26  H21
CONECT      O34    2 C25  H22
CONECT      N35    2 N23  N36
CONECT      N36    2 C21  N35
CONECT      S37    2 C03  C06
CONECT      N38    3 S02  H23  H24
CONECT      O39    1 S02
CONECT      H1     1 C08
CONECT      H2     1 C08
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 O30
CONECT      H20    1 O32
CONECT      H21    1 O33
CONECT      H22    1 O34
CONECT      H23    1 N38
CONECT      H24    1 N38
END   
HET    3T7             63
HETNAM     3T7 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]me
HETNAM   2 3T7 thyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-s
HETNAM   3 3T7 ulfamoyl-1,3,4-thiadiazole
FORMUL      3T7    C20 H24 N10 O7 S2

RESIDUE   3T8     67
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C8   C14  S16
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C19
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C17  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    3 N21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27 CL29
CONECT     CL29    1 C28
CONECT      C30    3 C26  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  C37
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34  C36  C38
CONECT      C36    4 N35  C37  H36 H36A
CONECT      C37    4 N32  C36  H37 H37A
CONECT      C38    4 N35  H38 H38A H38B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    3T8             67
HETNAM     3T8 N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phen
HETNAM   2 3T8 yl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzo
HETNAM   3 3T8 xepine-2,8-dicarboxamide
FORMUL      3T8    C28 H29 Cl1 N4 O4 S1

RESIDUE   3T9     39
CONECT      N1     3 C4   N5   HN1
CONECT      C2     3 C3   C4   C8
CONECT      C3     3 C2   N5   N6
CONECT      C4     3 N1   C2   C13
CONECT      N5     2 N1   C3
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C9   C14
CONECT      C8     3 C2   C14  H8
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O17
CONECT      C12    3 C11  C16  O18
CONECT      C13    3 C4   C19  C20
CONECT      C14    3 C7   C8   H14
CONECT      C15    3 C9   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      O17    2 C11  C21
CONECT      O18    2 C12 HO18
CONECT      C19    3 C13  C23  H19
CONECT      C20    3 C13  C22  H20
CONECT      C21    4 O17  H21 H21A H21B
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C22  C23  H24
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
END   
HET    3T9             39
HETNAM     3T9 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)ph
HETNAM   2 3T9 enol
FORMUL      3T9    C19 H15 N3 O2

RESIDUE   3TA     56
CONECT      C1     3 C2   C6   C11
CONECT      CL1    1 C13
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N18
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   C8
CONECT      C7     3 C8   N9   C14
CONECT      C8     3 C6   C7   C15
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   C11  S16
CONECT      C11    4 C1   C10  H11 H11A
CONECT      C12    3 C13  C15  H12
CONECT      C13    3 CL1  C12  C14
CONECT      C14    3 C7   C13  H14
CONECT      C15    3 C8   C12  H15
CONECT      S16    1 C10
CONECT      N18    3 C4   C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 C19  N23  C31
CONECT      C25    4 C21  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28  H29 H29A H29B
CONECT      C30    4 N28  H30 H30A H30B
CONECT      C31    4 C24  H31 H31A H31B
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    3TA             56
HETSYN     3TA MLN0905
HETNAM     3TA 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridi
HETNAM   2 3TA n-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazep
HETNAM   3 3TA ine-6-thi one
FORMUL      3TA    C23 H25 Cl1 N6 S1

RESIDUE   3TB     77
CONECT      N      3 C23  HN   HNA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N0     3 C20  C22  HN0
CONECT      O0     1 C22
CONECT      C1     3 C2   C20  H1
CONECT      N1     3 C7   C9   HN1
CONECT      C2     3 C1   C3   C6
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C7
CONECT      C3     4 C2   C4   C7   H3
CONECT      N3     3 C13  C14  HN3
CONECT      O3     1 C10
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C14  HN4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C14  HN5 HN5A
CONECT      C6     4 C2   C5   H6   H6A
CONECT      C7     3 N1   O2   C3
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    3 N2   O3   C9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N3   C12  H13 H13A
CONECT      C14    3 N3   N4   N5
CONECT      O1P    2 P   HO1P
CONECT      C20    4 N0   C1   C21  H20
CONECT      C21    4 C20  O4P  H21 H21A
CONECT      C22    3 N0   O0   C23
CONECT      C23    4 N    C22  C31  H23
CONECT      O2P    1 P
CONECT      C31    4 C23  C32  H31 H31A
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P    C21
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN0    1 N0
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
xxCONECT     HO1P    1 O1P
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
xxCONECT     HO3P    1 O3P
END   
HET    3TB             77
HETNAM     3TB N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1
HETNAM   2 3TB -oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphon
HETNAM   3 3TB ooxy)propan-2-yl]-L-phenylalaninamide
FORMUL      3TB    C24 H38 N7 O7 P1

RESIDUE   3TC     26
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N1   H7
CONECT      N1     3 C1   C7   C4
CONECT      C4     4 N1   C6   O2   H4
CONECT      C6     4 C4   S1   H61  H62
CONECT      O2     2 C4   C2
CONECT      C2     4 O2   S1   C8   H2
CONECT      S1     2 C6   C2
CONECT      C8     4 C2   O3   H81  H82
CONECT      O3     2 C8   HO3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO3    1 O3
END   
HET    3TC             26
HETSYN     3TC (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR
HETNAM     3TC 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-Y
HETNAM   2 3TC L]PYRIMIDIN-2(1H)-ONE
FORMUL      3TC    C8 H11 N3 O3 S1

RESIDUE   3TD     37
CONECT      P      4 O5'  OP1  OP2  O9
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C10    4 N3   H10 H10A H10B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P    H14
CONECT      OP2    1 P
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O9     2 P    H15
xxCONECT      H14    1 OP1
xxCONECT      H15    1 O9
END   
HET    3TD             37
HETNAM     3TD (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahyd
HETNAM   2 3TD ropyrimidin-5-yl)-5-O-phosphono-D-ribitol
FORMUL      3TD    C10 H15 N2 O9 P1

RESIDUE   3TE     49
CONECT      C1     3 S    N1   N
CONECT      C2     3 C3   N1   H1
CONECT      C3     3 C2   C4   S
CONECT      C4     4 C3   C5   H2   H3
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   C11
CONECT      S      2 C1   C3
CONECT      N1     2 C1   C2
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      N2     2 C16  C17
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      O      1 C
CONECT      C      3 O    C15  N
CONECT      C15    4 C    S1   H8   H9
CONECT      S1     2 C15  C16
CONECT      C16    3 N2   S1   N3
CONECT      N3     2 C16  C20
CONECT      C20    3 N3   C21  C19
CONECT      C21    4 C20  H10  H11  H12
CONECT      C19    3 C20  C17  H13
CONECT      C17    3 N2   C19  C18
CONECT      C18    4 C17  H14  H15  H16
CONECT      N      3 C1   C    H17
CONECT      C14    3 C5   C13  H18
CONECT      C13    3 C14  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C11    3 C6   C10  C12
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 N
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C12
END   
HET    3TE             49
HETNAM     3TE 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthal
HETNAM   2 3TE en-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
FORMUL      3TE    C22 H20 N4 O1 S2

RESIDUE   3TF    133
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H7   H7A
CONECT      O7     2 C9   C10
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   C26
CONECT      C9     4 O7   C8   H9   H9A
CONECT      O9     1 C26
CONECT      C10    3 O7   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    3 O8   O9   C27
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  H43 H43A H43B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    3TF            133
HETNAM     3TF (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)p
HETNAM   2 3TF ropan-2-yl (11Z)-octadec-11-enoate
FORMUL      3TF    C43 H80 O10

RESIDUE   3TG     40
CONECT      C      3 O    CA   CAO
CONECT      N      3 CA   CAM  CAN
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAI  HAD
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      CAF    3 CAC  CAK  HAF
CONECT      CAG    3 CAC  CAL  HAG
CONECT      CAH    3 CAM  NAQ  HAH
CONECT      CAI    3 CAD  CAS  HAI
CONECT      CAJ    3 CAE  CAS  HAJ
CONECT      CAK    3 CAF  CAT  HAK
CONECT      CAL    3 CAG  CAT  HAL
CONECT      CAM    3 N    CAH  HAM
CONECT      CAN    3 N    NAQ  HAN
CONECT      CAO    4 C    CAU  HAO HAOA
CONECT      NAQ    2 CAH  CAN
CONECT      CAS    3 CAI  CAJ  CAU
CONECT      CAT    3 CAK  CAL  CAU
CONECT      CAU    4 CAO  CAS  CAT  HAU
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAU    1 CAU
END   
HET    3TG             40
HETNAM     3TG 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one
FORMUL      3TG    C19 H18 N2 O1

RESIDUE   3TH     35
CONECT      CL     1 C2
CONECT      C2     3 CL   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C11
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 C4   N7   S10
CONECT      S10    2 C2   C9
CONECT      C11    3 C6   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C23  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  N22
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 C14  N22  O24
CONECT      O24    1 C23
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
END   
HET    3TH             35
HETNAM     3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]
HETNAM   2 3TH -6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      3TH    C16 H12 Cl1 N3 O2 S1

RESIDUE   3TI     33
CONECT      N01    2 C02  C08
CONECT      C02    3 N01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  O19
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 N01  C09  H08
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  O20
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C05 HO19
CONECT      O20    2 C10 HO20
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO19    1 O19
CONECT     HO20    1 O20
END   
HET    3TI             33
HETNAM     3TI 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
FORMUL      3TI    C17 H13 N1 O2

RESIDUE   3TJ     26
CONECT      CAA    4 CAH  HAA HAAA  H10
CONECT      OAB    1 SAO
CONECT      OAC    1 SAO
CONECT      FAD    1 CAK
CONECT      CAE    3 CAF  CAK  HAE
CONECT      CAF    3 CAE  CAL  HAF
CONECT      CAG    3 CAK  CAM  HAG
CONECT      CAH    4 CAA  NAN  HAH  H11
CONECT      CAI    4 NAJ  NAN  HAI HAIA
CONECT      NAJ    3 CAI  SAO HNAJ
CONECT      CAK    3 FAD  CAE  CAG
CONECT      CAL    3 CAF  CAM  NAN
CONECT      CAM    3 CAG  CAL  SAO
CONECT      NAN    3 CAH  CAI  CAL
CONECT      SAO    4 OAB  OAC  NAJ  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT      H10    1 CAA
CONECT      H11    1 CAH
END   
HET    3TJ             26
HETNAM     3TJ 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 
HETNAM   2 3TJ 1,1-dioxide
FORMUL      3TJ    C9 H11 F1 N2 O2 S1

RESIDUE   3TK     43
CONECT      C      3 N    O    C11
CONECT      N      3 C    C1   HN
CONECT      O      1 C
CONECT      S      2 C1   C3
CONECT      C1     3 N    S    N1
CONECT      N1     2 C1   C2
CONECT      S1     2 C11  C12
CONECT      C2     3 N1   C3   H2
CONECT      N2     2 C12  C13
CONECT      C3     3 S    C2   C4
CONECT      N3     2 C12  C16
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C    S1   H11 H11A
CONECT      C12    3 S1   N2   N3
CONECT      C13    3 N2   C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 N3   C15  C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    3TK             43
HETNAM     3TK N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin
HETNAM   2 3TK -2-yl)sulfanyl]acetamide
FORMUL      3TK    C18 H18 N4 O1 S2

RESIDUE   3TL    130
CONECT      C31    3 O8   O9   N4
CONECT      O8     1 C31
CONECT      O9     2 C31  CA
CONECT      CA     4 O9   C    HA1  HA2
CONECT      C      3 CA   C13  C17
CONECT      C13    3 C    C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C    C16  H17
CONECT      N4     3 C31  C18  HN4
CONECT      C18    4 N4   C19  C20  H18
CONECT      C19    3 C18  O4   N2
CONECT      O4     1 C19
CONECT      C20    4 C18 H201 H202 H203
CONECT      N2     3 C19  C10  HN2
CONECT      C10    4 N2   C11  C12  H10
CONECT      C11    3 C10  O2   N1
CONECT      O2     1 C11
CONECT      C12    4 C10  CG2  CG1  H12
CONECT      CG2    4 C12 HG21 HG22 HG23
CONECT      CG1    4 C12 HG11 HG12 HG13
CONECT      C2     4 O1   C1   C52  H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   N1   C3   H1
CONECT      N1     3 C11  C1   HN1
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C4   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N51    3 C51  C61 HN51
CONECT      C51    4 N51  C52  C53  H51
CONECT      C52    4 C2   C51  O51  H52
CONECT      O51    2 C52 HO51
CONECT      C53    4 C51  C54 H531 H532
CONECT      C54    3 C53  C55  C59
CONECT      C55    3 C54  C56  H55
CONECT      C59    3 C54  C58  H59
CONECT      C56    3 C55  C57  H56
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C56  C58  H57
CONECT      N52    3 C60  C69 HN52
CONECT      C60    4 N52  C61  C62  H60
CONECT      C61    3 N51  C60  O52
CONECT      O52    1 C61
CONECT      C62    4 C60  CG6  CG5  H62
CONECT      CG6    4 C62 HG61 HG62 HG63
CONECT      CG5    4 C62 HG51 HG52 HG53
CONECT      N54    3 C68  C81 HN54
CONECT      C68    4 N54  C69  C70  H68
CONECT      C69    3 N52  C68  O54
CONECT      O54    1 C69
CONECT      C70    4 C68 H701 H702 H703
CONECT      C81    3 N54  O58  O59
CONECT      O58    1 C81
CONECT      O59    2 C81  CA5
CONECT      CA5    4 O59  C50 HA51 HA52
CONECT      C50    3 CA5  C63  C67
CONECT      C63    3 C50  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C50  C66  H67
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     HN51    1 N51
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     HO51    1 O51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H57    1 C57
CONECT     HN52    1 N52
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HG63    1 CG6
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HG53    1 CG5
CONECT     HN54    1 N54
CONECT      H68    1 C68
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H703    1 C70
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
END   
HET    3TL            130
HETSYN     3TL TL-3, C2 symmetric inhibitor
HETNAM     3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-
HETNAM   2 3TL dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,
HETNAM   3 3TL 15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaic
HETNAM   4 3TL os-1-yl]carbamate
FORMUL      3TL    C50 H64 N6 O10

RESIDUE   3TN     56
CONECT      CAA    4 OAR HAA1 HAA2 HAA3
CONECT      OAR    2 CAA  CAV
CONECT      CAV    3 OAR  CAN  CAX
CONECT      CAN    3 CAV  CAY  HAN
CONECT      CAY    3 CAN  CBA  CAZ
CONECT      CBA    4 CAY  CAB  CAC  CAP
CONECT      CAB    4 CBA HAB1 HAB2 HAB3
CONECT      CAC    4 CBA HAC1 HAC2 HAC3
CONECT      CAP    4 CBA  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBB HAQ1 HAQ2
CONECT      CBB    4 CAQ  CAD  CAE  CAZ
CONECT      CAD    4 CBB HAD1 HAD2 HAD3
CONECT      CAE    4 CBB HAE1 HAE2 HAE3
CONECT      CAZ    3 CAY  CBB  CAO
CONECT      CAO    3 CAZ  CAX  HAO
CONECT      CAX    3 CAV  CAO  CAW
CONECT      CAW    3 CAX  CAM  CAU
CONECT      CAM    3 CAW  CAT  HAM
CONECT      CAU    3 CAW  OAH  CAL
CONECT      OAH    2 CAU  HAH
CONECT      CAL    3 CAU  CAK  HAL
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAT  CAI  HAJ
CONECT      CAI    3 CAJ  CAS  HAI
CONECT      CAS    3 CAI  OAG  OAF
CONECT      OAG    2 CAS  HAG
CONECT      OAF    1 CAS
CONECT      HAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
END   
HET    3TN             56
HETNAM     3TN (2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,
HETNAM   2 3TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
FORMUL      3TN    C24 H28 O4

RESIDUE   3TO     47
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C2   C3
CONECT      O1     2 C15  C19
CONECT      C2     3 C1   N1   H2
CONECT      N2     3 C3   HN2 HN2A
CONECT      C3     3 N1   N2   C4
CONECT      N3     3 C14  C16  C20
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 N3   C10  H14 H14A
CONECT      C15    3 O1   C16  C17
CONECT      C16    4 N3   C15  H16 H16A
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 O1   C18  H19
CONECT      C20    4 N3   H20 H20A H20B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    3TO             47
HETNAM     3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl
HETNAM   2 3TO )ethyl]pyridin-2-amine
FORMUL      3TO    C20 H23 N3 O1

RESIDUE   3TP     48
CONECT      C2     4 C3   C1   N6   H2
CONECT      C3     3 C2   O5   N4
CONECT      O5     1 C3
CONECT      C10    4 C11  N4   H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N4   H13 H13A
CONECT      C20    3 C1   N21  O24
CONECT      C22    3 C25  N21  N23
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C25  C29  H30
CONECT      C1     4 C2   C20  C44  H1
CONECT      N4     3 C3   C10  C13
CONECT      N6     3 C2  HN61 HN62
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  O24
CONECT      O24    2 C20  N23
CONECT      C28    3 C27  C29  S34
CONECT      S34    4 C28  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34 H371 H372 H373
CONECT      C44    4 C1  H441 H442 H443
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H1     1 C1
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H10A    1 C10
CONECT     H11A    1 C11
CONECT     H12A    1 C12
CONECT     H13A    1 C13
END   
HET    3TP             48
HETNAM     3TP (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL
HETNAM   2 3TP -5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
FORMUL      3TP    C17 H22 N4 O4 S1

RESIDUE   3TQ     60
CONECT      C4     4 C2   N5   H1   H2
CONECT      C6     4 C7   N5   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   S11  H7
CONECT      C10    4 N5   C9   H8   H9
CONECT      C13    3 S11  C14  C18
CONECT      C15    3 C14  C16  H10
CONECT      C17    3 C16  C18  H11
CONECT      C21    3 N20  O22  C23
CONECT      C24    3 C23  C25  H12
CONECT      C26    3 C25  C27  H13
CONECT      C1     4 C2   H14  H15  H16
CONECT      C2     4 C4   C1   C3   H17
CONECT      C3     4 C2   H18  H19  H20
CONECT      N5     3 C4   C6   C10
CONECT      C9     4 C8   C10  H22  H23
CONECT      S11    3 C8   C13  O12
CONECT      O12    1 S11
CONECT      C14    3 C13  C15  H25
CONECT      C16    3 C15  C17  C19
CONECT      C18    3 C13  C17  H26
CONECT      C19    4 C16  N20  H27  H28
CONECT      N20    3 C21  C19  H29
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  O31
CONECT      C25    3 C24  C26  C30
CONECT      C27    3 C26  N28  H30
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H31
CONECT      C30    3 C25  C29  O31
CONECT      O31    2 C23  C30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H25    1 C14
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 N20
CONECT      H30    1 C27
CONECT      H31    1 C29
END   
HET    3TQ             60
HETNAM     3TQ N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}be
HETNAM   2 3TQ nzyl)furo[2,3-c]pyridine-2-carboxamide
FORMUL      3TQ    C24 H29 N3 O3 S1

RESIDUE   3TR     10
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N3A
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      N3A    3 C3  H3A1 H3A2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT     H3A1    1 N3A
CONECT     H3A2    1 N3A
END   
HET    3TR             10
HETSYN     3TR AMITROLE
HETNAM     3TR 3-AMINO-1,2,4-TRIAZOLE
FORMUL      3TR    C2 H4 N4

RESIDUE   3TS    100
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBV
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAU
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAN    3 CAP  CBD  HAN
CONECT      CAO    3 CAQ  CBD  HAO
CONECT      CAP    3 CAN  CBE  HAP
CONECT      CAQ    3 CAO  CBE  HAQ
CONECT      CAU    4 O4   CBE  HAU HAUA
CONECT      CBD    3 CAN  CAO  CLA
CONECT      CBE    3 CAP  CAQ  CAU
CONECT      CLA    1 CBD
CONECT      CBF    4 CAV  CBK  NAB  HBF
CONECT      CAV    4 CBF  CBG  HAV HAVA
CONECT      CBG    4 CAV  CBV  NAC  HBG
CONECT      CBV    4 O1   CBG  CBX  HBV
CONECT      CBX    4 CBV  CBK  O1'  HBX
CONECT      CBK    4 CBF  CBX  OAI  HBK
CONECT      NAB    3 CBF HNAC HNAD
CONECT      NAC    3 CBG HNAE HNAF
CONECT      O1'    2 CBX  C1'
CONECT      OAI    2 CBK HOAI
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O1'  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  CBR
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      CBO    4 OAX  CBL  CAR  HBO
CONECT      OAX    2 CBO  CBR
CONECT      CBR    4 O3'  OAX  CBH  HBR
CONECT      CBH    4 CBR  NAD  CBJ  HBH
CONECT      NAD    3 CBH HNAG HNAH
CONECT      CBJ    4 CBH  OAH  CBL  HBJ
CONECT      OAH    2 CBJ HOAH
CONECT      CBL    4 CBO  CBJ  OAJ  HBL
CONECT      OAJ    2 CBL HOAJ
CONECT      CAR    4 CBO  NAA  HAR HARA
CONECT      NAA    3 CAR HNAA HNAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBF    1 CBF
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBG    1 CBG
CONECT      HBV    1 CBV
CONECT      HBX    1 CBX
CONECT      HBK    1 CBK
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT     HNAE    1 NAC
CONECT     HNAF    1 NAC
CONECT     HOAI    1 OAI
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HBO    1 CBO
CONECT      HBR    1 CBR
CONECT      HBH    1 CBH
CONECT     HNAG    1 NAD
CONECT     HNAH    1 NAD
CONECT      HBJ    1 CBJ
CONECT     HOAH    1 OAH
CONECT      HBL    1 CBL
CONECT     HOAJ    1 OAJ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    3TS            100
HETNAM     3TS (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,
HETNAM   2 3TS 5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S
HETNAM   3 3TS ,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymet
HETNAM   4 3TS hyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy
HETNAM   5 3TS -2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4
HETNAM   6 3TS -diol
FORMUL      3TS    C30 H50 Cl1 N5 O14

RESIDUE   3TT     42
CONECT      O3G    2 PG   H1
CONECT      PG     4 O3G  O1G  O2G  N3B
CONECT      O1G    2 PG   H2
CONECT      O2G    1 PG
CONECT      N3B    3 PG   PB   H3
CONECT      PB     4 N3B  O2B  O1B  O3A
CONECT      O2B    2 PB   H4
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H5
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  S3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      S3'    2 C4'  C2'
CONECT      C2'    4 S3'  C1'  H9   H10
CONECT      C1'    4 O4'  C2'  N1   H11
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H12  H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 N1   C5   H15
xxCONECT      H1     1 O3G
xxCONECT      H2     1 O1G
CONECT      H3     1 N3B
xxCONECT      H4     1 O2B
xxCONECT      H5     1 O1A
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C1'
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C5
CONECT      H15    1 C6
END   
HET    3TT             42
HETNAM     3TT [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
HETNAM   2 3TT -1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-ox
HETNAM   3 3TT idanyl-phosphoryl]amino]phosphonic acid
FORMUL      3TT    C8 H15 N4 O11 P3 S1

RESIDUE   3TU     57
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAQ  CAX
CONECT      O      1 C
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   NAA
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   SAU
CONECT      C5     3 C4   C6   CBH
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NAA    3 C2  HNAA HNAB
CONECT      OAD    1 CAX
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAK  CAZ  HAI
CONECT      CAJ    3 CAH  CBC  HAJ
CONECT      CAK    3 CAI  CBD  HAK
CONECT      CAL    3 CAH  CBE  HAL
CONECT      CAM    3 CAZ  CBB  HAM
CONECT      CAP    4 NAT  CBC  HAP HAPA
CONECT      CAQ    4 N    CBB  HAQ HAQA
CONECT      NAT    3 CAP  CAZ HNAT
CONECT      SAU    2 C4   CBE
CONECT      CAX    3 N    OAD  CBD
CONECT      CAZ    3 CAI  CAM  NAT
CONECT      CBB    3 CAM  CAQ  CBD
CONECT      CBC    3 CAJ  CAP  CBH
CONECT      CBD    3 CAK  CAX  CBB
CONECT      CBE    3 CAL  SAU  CBH
CONECT      CBH    3 C5   CBC  CBE
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      OXT    2 C   HOXT
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
CONECT     HOE2    1 OE2
CONECT     HOXT    1 OXT
END   
HET    3TU             57
HETNAM     3TU (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,
HETNAM   2 3TU 3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-i
HETNAM   3 3TU soindol-2-yl)pentanedioic acid
FORMUL      3TU    C24 H21 N5 O6 S1

RESIDUE   3TV     27
CONECT      F18    1 C7
CONECT      C7     3 F18  C6   C8
CONECT      C6     3 C7   F17  C5
CONECT      F17    1 C6
CONECT      C8     3 C7   S11  C9
CONECT      S11    2 C8   C12
CONECT      C12    4 S11  C13  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      C9     3 C8   F15  C10
CONECT      F15    1 C9
CONECT      C10    3 C9   F16  C5
CONECT      F16    1 C10
CONECT      C5     3 C6   C10  S1
CONECT      S1     4 C5   O3   O4   N2
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      N2     3 S1   H8   H9
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 N2
CONECT      H9     1 N2
END   
HET    3TV             27
HETNAM     3TV 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamid
HETNAM   2 3TV e
FORMUL      3TV    C9 H9 F4 N1 O2 S2

RESIDUE   3TW     45
CONECT      OAB    2 CAT  H1
CONECT      CAT    3 OAB  CAC  CAD
CONECT      CAC    3 CAT  CAE  H2
CONECT      CAE    3 CAC  CAV  H3
CONECT      CAD    3 CAT  CAF  H4
CONECT      CAF    3 CAD  CAV  H5
CONECT      CAV    3 CAE  CAF  NBA
CONECT      NBA    3 CAV  CAL  NAP
CONECT      CAL    3 NBA  CAX  H6
CONECT      NAP    2 NBA  NAO
CONECT      NAO    2 NAP  CAX
CONECT      CAX    3 CAL  NAO  CAW
CONECT      CAW    3 CAX  NAQ  CAH
CONECT      NAQ    2 CAW  CAZ
CONECT      CAH    3 CAW  CAI  H7
CONECT      CAI    3 CAH  CAY  H8
CONECT      CAY    3 CAI  CAK  CAZ
CONECT      CAK    3 CAY  CAU  H9
CONECT      CAZ    3 NAQ  CAY  CAJ
CONECT      CAJ    3 CAZ  CAG  H10
CONECT      CAG    3 CAJ  CAU  H11
CONECT      CAU    3 CAK  CAG  OAS
CONECT      OAS    2 CAU  CAN
CONECT      CAN    4 OAS  CAM  H12  H13
CONECT      CAM    4 CAN  OAR  H14  H15
CONECT      OAR    2 CAM  CAA
CONECT      CAA    4 OAR  H16  H17  H18
CONECT      H1     1 OAB
CONECT      H2     1 CAC
CONECT      H3     1 CAE
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAL
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAG
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    3TW             45
HETNAM     3TW 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazo
HETNAM   2 3TW l-1-yl}phenol
FORMUL      3TW    C20 H18 N4 O3

RESIDUE   3TX     34
CONECT      OAA    2 CAP  H1
CONECT      CAP    3 OAA  CAD  CAE
CONECT      CAD    3 CAP  CAF  H2
CONECT      CAF    3 CAD  CAS  H3
CONECT      CAE    3 CAP  CAG  H4
CONECT      CAG    3 CAE  CAS  H5
CONECT      CAS    3 CAF  CAG  NAV
CONECT      NAV    3 CAS  CAL  NAN
CONECT      CAL    3 NAV  CAR  H6
CONECT      NAN    2 NAV  NAM
CONECT      NAM    2 NAN  CAR
CONECT      CAR    3 CAL  NAM  CAQ
CONECT      CAQ    3 CAR  CAH  NAO
CONECT      CAH    3 CAQ  CAK  H7
CONECT      NAO    2 CAQ  CAU
CONECT      CAU    3 NAO  CAT  CAJ
CONECT      CAT    3 CAU  CAK  CAI
CONECT      CAK    3 CAH  CAT  H8
CONECT      CAJ    3 CAU  CAC  H9
CONECT      CAC    3 CAJ  CAB  H10
CONECT      CAB    3 CAC  CAI  H11
CONECT      CAI    3 CAT  CAB  H12
CONECT      H1     1 OAA
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAL
CONECT      H7     1 CAH
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAC
CONECT      H11    1 CAB
CONECT      H12    1 CAI
END   
HET    3TX             34
HETNAM     3TX 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
FORMUL      3TX    C17 H12 N4 O1

RESIDUE   3TY     40
CONECT      N      3 CA   HN1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   C1   HB2  HB1
CONECT      C1     3 CB   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HD
CONECT      C5     3 C4   N5   C6
CONECT      N5     2 C5   NB1
CONECT      NB1    3 N5   CT3  HNB
CONECT      CT3    4 NB1  CT4 HT31 HT32
CONECT      CT4    3 CT3  CT5  CT9
CONECT      CT5    3 CT4  CT6  HB8
CONECT      CT6    3 CT5  CT7  HB7
CONECT      CT7    3 CT6  CT8  HB6
CONECT      CT8    3 CT7  CT9  HB5
CONECT      CT9    3 CT4  CT8  HB4
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H3     1 C3
CONECT      HD     1 O4
CONECT      HNB    1 NB1
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT      HB8    1 CT5
CONECT      HB7    1 CT6
CONECT      HB6    1 CT7
CONECT      HB5    1 CT8
CONECT      HB4    1 CT9
CONECT      H6     1 C6
END   
HET    3TY             40
HETNAM     3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,
HETNAM   2 3TY 4-DIEN-1-YL]-L-ALANINE
FORMUL      3TY    C16 H17 N3 O4

RESIDUE   3TZ     56
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAY  HN
CONECT      O      2 C    HO
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   NAA
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   SAV
CONECT      C5     3 C4   C6   CBG
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NAA    3 C2  HNAA HNAB
CONECT      OAD    1 CAY
CONECT      CAH    3 CAI  CAN  HAH
CONECT      CAI    3 CAH  CBD  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CAJ  CBB  HAL
CONECT      CAM    3 CAK  CBB  HAM
CONECT      CAN    3 CAH  CBE  HAN
CONECT      CAQ    4 NAT  CBD  HAQ HAQA
CONECT      NAT    3 CAQ  CBA HNAT
CONECT      SAV    2 C4   CBE
CONECT      CAY    3 N    OAD  CBB
CONECT      CBA    3 CAJ  CAK  NAT
CONECT      CBB    3 CAL  CAM  CAY
CONECT      CBD    3 CAI  CAQ  CBG
CONECT      CBE    3 CAN  SAV  CBG
CONECT      CBG    3 C5   CBD  CBE
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
CONECT     HOE1    1 OE1
END   
HET    3TZ             56
HETNAM     3TZ N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]
HETNAM   2 3TZ pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic
HETNAM   3 3TZ  acid
FORMUL      3TZ    C23 H21 N5 O6 S1

RESIDUE   3U0     28
CONECT      CA     4 C    C3   HA2  HA1
CONECT      N1     3 C9   C10  H3
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      N2     3 C10  H5   H6
CONECT      C3     3 CA   C4   C5
CONECT      N3     2 C10  H7
CONECT      C4     3 C3   C6   H8
CONECT      C5     3 C3   C8   H9
CONECT      C6     3 C4   C7   H10
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C5   C7   H11
CONECT      C9     4 N1   C7   H12  H13
CONECT      C10    3 N1   N2   N3
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      H3     1 N1
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 N3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3U0             28
HETSYN     3U0 2-[4-[(diaminomethylideneamino)methyl]phenyl]acetic aci
HETSYN   2 3U0 d
HETNAM     3U0 2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid
FORMUL      3U0    C10 H13 N3 O2

RESIDUE   3U1     53
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C08
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  F07  C08
CONECT      F07    1 C06
CONECT      C08    3 C02  C06  C09
CONECT      C09    3 C08  C10  C32
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  N13  C31
CONECT      N13    3 C12  N14  H6
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  C16  C31
CONECT      C16    3 C15  C17  N30
CONECT      C17    3 C16  N18  H7
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H8
CONECT      C20    3 C19  O21  N30
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  C27  H9
CONECT      C23    4 C22  N24  H10  H11
CONECT      N24    3 C23  C25  H12
CONECT      C25    4 N24  C26  H14  H15
CONECT      C26    4 C25  C27  H16  H17
CONECT      C27    4 C22  C26  C28  C29
CONECT      C28    4 C27  C29  H18  H19
CONECT      C29    4 C27  C28  H20  H21
CONECT      N30    2 C16  C20
CONECT      C31    3 C12  C15  C32
CONECT      C32    3 C09  C31  H22
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N13
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 N24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C32
END   
HET    3U1             53
HETNAM     3U1 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(
HETNAM   2 3U1 2,6-difluorophenyl)-1H-indazole
FORMUL      3U1    C24 H21 F2 N5 O1

RESIDUE   3U2     38
CONECT      CAK    4 CAB  H1   H2   H3
CONECT      CAB    4 CAK  CAC  CAA  H4
CONECT      CAC    4 CAB  OAJ  CAD  H5
CONECT      OAJ    2 CAC  H6
CONECT      CAD    4 CAC  OAI  CAE  H7
CONECT      OAI    2 CAD  H8
CONECT      CAE    4 CAD  OAH  CAF  H9
CONECT      OAH    2 CAE  H10
CONECT      CAF    4 CAE  CAA  H11  H12
CONECT      CAA    4 CAB  CAF  NAG  H13
CONECT      NAG    3 CAA  CAL  H14
CONECT      CAL    3 NAG  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    3 CAL  CAO  CAS
CONECT      CAO    3 CAN  CAP  H15
CONECT      CAP    3 CAO  CAQ  H16
CONECT      CAQ    3 CAP  CAR  H17
CONECT      CAR    3 CAQ  CAS  H18
CONECT      CAS    3 CAN  CAR  H19
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 OAJ
CONECT      H7     1 CAD
CONECT      H8     1 OAI
CONECT      H9     1 CAE
CONECT      H10    1 OAH
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAA
CONECT      H14    1 NAG
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAR
CONECT      H19    1 CAS
END   
HET    3U2             38
HETNAM     3U2 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl
HETNAM   2 3U2 ]benzamide
FORMUL      3U2    C14 H19 N1 O4

RESIDUE   3U3     31
CONECT      CAK    4 CAB  H1   H2   H3
CONECT      CAB    4 CAK  CAC  CAA  H4
CONECT      CAC    4 CAB  OAJ  CAD  H5
CONECT      OAJ    2 CAC  H6
CONECT      CAD    4 CAC  OAI  CAE  H7
CONECT      OAI    2 CAD  H8
CONECT      CAE    4 CAD  OAH  CAF  H9
CONECT      OAH    2 CAE  H10
CONECT      CAF    4 CAE  CAA  H11  H12
CONECT      CAA    4 CAB  CAF  NAG  H13
CONECT      NAG    3 CAA  CAL  H14
CONECT      CAL    3 NAG  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    4 CAL  H15  H16  H17
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 OAJ
CONECT      H7     1 CAD
CONECT      H8     1 OAI
CONECT      H9     1 CAE
CONECT      H10    1 OAH
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAA
CONECT      H14    1 NAG
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAN
END   
HET    3U3             31
HETNAM     3U3 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl
HETNAM   2 3U3 ]acetamide
FORMUL      3U3    C9 H17 N1 O4

RESIDUE   3U4     15
CONECT      C1     3 C2   O8   O9
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C2   C6   F10
CONECT      O8     2 C1   H5
CONECT      O9     1 C1
CONECT      F10    1 C7
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 O8
END   
HET    3U4             15
HETNAM     3U4 2-fluorobenzoic acid
FORMUL      3U4    C7 H5 F1 O2

RESIDUE   3U5     38
CONECT      C12    3 C11  C8   H1
CONECT      C11    3 C12  C16  C10
CONECT      C16    3 C11  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C14  C10  H5
CONECT      C10    3 C11  C13  N3
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   C8   H6
CONECT      C8     3 C12  C9   C7
CONECT      C7     3 C8   C2   N2
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H7
CONECT      N2     3 C7   N1   H8
CONECT      N1     2 N2   C1
CONECT      C1     3 C2   N1   C6
CONECT      C6     3 C1   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C3   C5   C17
CONECT      C17    3 C4   S1   C19
CONECT      S1     2 C17  C18
CONECT      C19    3 C17  N4   H11
CONECT      N4     2 C19  C18
CONECT      C18    3 S1   N4   N5
CONECT      N5     3 C18  H12  H13
CONECT      H1     1 C12
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C9
CONECT      H7     1 C3
CONECT      H8     1 N2
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C19
CONECT      H12    1 N5
CONECT      H13    1 N5
END   
HET    3U5             38
HETNAM     3U5 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-ami
HETNAM   2 3U5 ne
FORMUL      3U5    C19 H13 N5 S1

RESIDUE   3U6     47
CONECT      C17    4 C18  C16  H1   H2
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    4 C18  C20  H5   H6
CONECT      C20    4 C19  C16  H7   H8
CONECT      C16    4 C17  C20  N6   H9
CONECT      N6     3 C16  C15  H10
CONECT      C15    3 N6   N5   C14
CONECT      N5     2 C15  C9
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C9   H13
CONECT      C9     3 N5   C12  C8
CONECT      C8     3 C9   C2   C7
CONECT      C2     3 C8   C3   C1
CONECT      C3     3 C2   C4   H14
CONECT      C7     3 C8   N1   H15
CONECT      N1     3 C7   C1   H16
CONECT      C1     3 C2   N1   C6
CONECT      C6     3 C1   C5   H17
CONECT      C5     3 C6   C4   H18
CONECT      C4     3 C3   C5   C10
CONECT      C10    3 C4   S1   N3
CONECT      S1     2 C10  C11
CONECT      N3     2 C10  N2
CONECT      N2     2 N3   C11
CONECT      C11    3 S1   N2   N4
CONECT      N4     3 C11  H19  H20
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C16
CONECT      H10    1 N6
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C3
CONECT      H15    1 C7
CONECT      H16    1 N1
CONECT      H17    1 C6
CONECT      H18    1 C5
CONECT      H19    1 N4
CONECT      H20    1 N4
END   
HET    3U6             47
HETNAM     3U6 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-c
HETNAM   2 3U6 yclopentylpyridin-2-amine
FORMUL      3U6    C20 H20 N6 S1

RESIDUE   3U7     40
CONECT      C3     3 C4   O1   O2
CONECT      C4     4 C3   C5   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   O7   H5   H6
CONECT      C8     3 C9   O7   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  CL2
CONECT      O1     1 C3
CONECT      O2     2 C3   H9
CONECT      O7     2 C6   C8
CONECT      C13    3 C8   C12  CL1
CONECT      CL1    1 C13
CONECT      CL2    1 C12
CONECT      C16    3 C11  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    3 C19  N21  N24
CONECT      N21    3 C20  C22  H20
CONECT      C22    3 N21  C23  H21
CONECT      C23    3 C22  N24  H22
CONECT      N24    2 C20  C23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 O2
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 N21
CONECT      H21    1 C22
CONECT      H22    1 C23
END   
HET    3U7             40
HETNAM     3U7 4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenox
HETNAM   2 3U7 y}butanoic acid
FORMUL      3U7    C16 H16 Cl2 N2 O4

RESIDUE   3U8     40
CONECT      C11    3 C12  C10  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C8   CL1
CONECT      C8     3 C13  O7   C9
CONECT      C5     4 C6   C4   H2   H3
CONECT      C6     4 C5   O7   H4   H5
CONECT      C4     4 C5   C3   H6   H7
CONECT      O1     1 C3
CONECT      O2     2 C3   H8
CONECT      C3     3 C4   O1   O2
CONECT      O7     2 C8   C6
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      CL1    1 C13
CONECT      C16    3 C11  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    3 C19  N21  N24
CONECT      N21    3 C20  C22  H18
CONECT      C22    3 N21  C23  H19
CONECT      C23    3 C22  N24  H20
CONECT      N24    2 C20  C23
CONECT      H1     1 C12
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N21
CONECT      H19    1 C22
CONECT      H20    1 C23
END   
HET    3U8             40
HETNAM     3U8 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}bu
HETNAM   2 3U8 tanoic acid
FORMUL      3U8    C16 H17 Cl1 N2 O4

RESIDUE   3U9     43
CONECT      C14    3 C11  C15  H14
CONECT      C11    3 C14  C12  H11
CONECT      C6     3 C5   C1   H6
CONECT      C13    3 C10  C12  H13
CONECT      C4     3 C5   N3   H4
CONECT      C24    3 C20  N23  H24
CONECT      C5     3 C6   C4   C20
CONECT      C10    3 C13  C15  C9
CONECT      C15    3 C14  C10  O17
CONECT      C1     3 C6   C2   O8
CONECT      C12    3 C11  C13  F19
CONECT      C20    3 C24  C5   N21
CONECT      C2     3 C1   N3   N7
CONECT      C16    4 C9  H161 H162 H163
CONECT      C25    4 N21 H251 H252 H253
CONECT      C18    4 O17 H181 H182 H183
CONECT      C9     4 C10  C16  O8   H9
CONECT      N3     2 C4   C2
CONECT      N23    2 C24  N22
CONECT      N22    2 N23  N21
CONECT      N21    3 C20  C25  N22
CONECT      N7     3 C2  H71N H72N
CONECT      O17    2 C15  C18
CONECT      O8     2 C1   C9
CONECT      F19    1 C12
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H24    1 C24
CONECT      H9     1 C9
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    3U9             43
HETNAM     3U9 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl
HETNAM   2 3U9 -1H-1,2,3-triazol-5-yl)pyridin-2-amine
FORMUL      3U9    C17 H18 F1 N5 O2

RESIDUE   3UA     58
CONECT      F58    1 C11
CONECT      C11    4 F58  F6   C12  C1
CONECT      F6     1 C11
CONECT      C12    4 C11  F7   F57  C
CONECT      F7     1 C12
CONECT      F57    1 C12
CONECT      C1     4 C11  O    O1   H1
CONECT      O      2 C1   C
CONECT      C      4 C12  O    C13  H2
CONECT      C13    4 C    O15  C14  H3
CONECT      O15    2 C13  H4
CONECT      C14    4 C13  O16  H5   H6
CONECT      O16    2 C14  H7
CONECT      O1     2 C1   P
CONECT      P      4 O1   O3   O2   O4
CONECT      O3     2 P    H8
CONECT      O2     1 P
CONECT      O4     2 P    P1
CONECT      P1     4 O4   O6   O5   O7
CONECT      O6     1 P1
CONECT      O5     2 P1   H9
CONECT      O7     2 P1   C2
CONECT      C2     4 O7   C3   H10  H11
CONECT      C3     4 C2   O8   C6   H12
CONECT      O8     2 C3   C4
CONECT      C6     4 C3   O10  C5   H13
CONECT      O10    2 C6   H14
CONECT      C5     4 C6   O9   C4   H15
CONECT      O9     2 C5   H16
CONECT      C4     4 O8   C5   N    H17
CONECT      N      3 C4   C10  C7
CONECT      C10    3 N    O12  N1
CONECT      O12    1 C10
CONECT      C7     3 N    C8   H18
CONECT      C8     3 C7   C9   H19
CONECT      C9     3 C8   N1   O11
CONECT      N1     3 C10  C9   H20
CONECT      O11    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C
CONECT      H3     1 C13
CONECT      H4     1 O15
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 O16
xxCONECT      H8     1 O3
xxCONECT      H9     1 O5
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C6
CONECT      H14    1 O10
CONECT      H15    1 C5
CONECT      H16    1 O9
CONECT      H17    1 C4
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 N1
END   
HET    3UA             58
HETNAM     3UA (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluoro
HETNAM   2 3UA tetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-di
HETNAM   3 3UA hydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2
HETNAM   4 3UA -yl]methyl dihydrogen diphosphate (non-preferred name)
FORMUL      3UA    C15 H20 F4 N2 O15 P2

RESIDUE   3UB     40
CONECT      O2P    1 P
CONECT      P      4 O2P  C4   O1P  O3P
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     4 P    C5   NC   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 NC   O1C  O2C
CONECT      C7     4 O2C  C71  H7   H7A
CONECT      NC     3 C4   C6   HNC
CONECT      O1C    1 C6
CONECT      O1P    2 P    C1
CONECT      O2C    2 C6   C7
CONECT      O3P    2 P   HO3P
CONECT      C71    3 C7   C72  C76
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C71  C75  H76
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HNC    1 NC
xxCONECT     HO3P    1 O3P
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
END   
HET    3UB             40
HETNAM     3UB propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]
HETNAM   2 3UB amino}ethyl]phosphonate
FORMUL      3UB    C13 H20 N1 O5 P1

RESIDUE   3UC     58
CONECT     F2''    1 C2'
CONECT      C2'    4F2''  F2'  C3'  C1'
CONECT      F2'    1 C2'
CONECT      C3'    4 C2' F3''  F3'  C4'
CONECT     F3''    1 C3'
CONECT      F3'    1 C3'
CONECT      C4'    4 C3'  O4'  C5'  H1
CONECT      O4'    2 C4'  H2
CONECT      C5'    4 C4'  C6'  O5'  H3
CONECT      C6'    4 C5'  O6'  H4   H5
CONECT      O6'    2 C6'  H6
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  O3B  H7
CONECT      O3B    2 C1'  PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H8
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    2 PA   H9
CONECT      O2A    1 PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D  H10  H11
CONECT      C4D    4 C5D  C3D  O4D  H12
CONECT      C3D    4 C4D  O3D  C2D  H13
CONECT      O3D    2 C3D  H14
CONECT      C2D    4 C3D  O2D  C1D  H15
CONECT      O2D    2 C2D  H16
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1   H17
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H18
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H20
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H1     1 C4'
CONECT      H2     1 O4'
CONECT      H3     1 C5'
CONECT      H4     1 C6'
CONECT      H5     1 C6'
CONECT      H6     1 O6'
CONECT      H7     1 C1'
xxCONECT      H8     1 O2B
xxCONECT      H9     1 O1A
CONECT      H10    1 C5D
CONECT      H11    1 C5D
CONECT      H12    1 C4D
CONECT      H13    1 C3D
CONECT      H14    1 O3D
CONECT      H15    1 C2D
CONECT      H16    1 O2D
CONECT      H17    1 C1D
CONECT      H18    1 C6
CONECT      H19    1 C5
CONECT      H20    1 N3
END   
HET    3UC             58
HETNAM     3UC [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETNAM   2 3UC yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)
HETNAM   3 3UC -3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahy
HETNAM   4 3UC dro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred
HETNAM   5 3UC  name)
FORMUL      3UC    C15 H20 F4 N2 O15 P2

RESIDUE   3UD     91
CONECT      C34    4 O5   H1   H2   H3
CONECT      O5     2 C34  C31
CONECT      C31    3 O5   C32  C30
CONECT      C32    3 C31  C27  H4
CONECT      C30    3 C31  C33  C29
CONECT      C33    3 C30  O7   O6
CONECT      O7     2 C33  H5
CONECT      O6     1 C33
CONECT      C29    3 C30  C28  H6
CONECT      C28    3 C29  C27  H7
CONECT      C27    3 C32  C28  N2
CONECT      N2     3 C27  C20  H8
CONECT      C20    3 N2   O2   C19
CONECT      O2     1 C20
CONECT      C19    4 C20  C18  H9   H10
CONECT      C18    4 C19  C5   C26  C17
CONECT      C5     4 C18  C3   H11  H12
CONECT      C26    4 C18  H13  H14  H15
CONECT      C17    3 C18  O1   N1
CONECT      O1     1 C17
CONECT      N1     3 C17  C11  C2
CONECT      C11    4 N1   C12  C13  H16
CONECT      C12    4 C11  C35  C36  H17
CONECT      C35    4 C12  C36  H18  H19
CONECT      C36    4 C12  C35  H20  H21
CONECT      C13    4 C11  S1   H22  H23
CONECT      S1     4 C13  O3   O4   C14
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C14    4 S1   C16  C37  C15
CONECT      C16    4 C14  H24  H25  H26
CONECT      C37    4 C14  H27  H28  H29
CONECT      C15    4 C14  H30  H31  H32
CONECT      C2     4 N1   C1   C3   H33
CONECT      C1     3 C2   C25  C21
CONECT      C25    3 C1   C24  H34
CONECT      C24    3 C25  F1   C23
CONECT      F1     1 C24
CONECT      C23    3 C24  CL2  C22
CONECT      CL2    1 C23
CONECT      C22    3 C23  C21  H35
CONECT      C21    3 C1   C22  H36
CONECT      C3     4 C5   C2   C4   H37
CONECT      C4     3 C3   C10  C6
CONECT      C10    3 C4   C9   H38
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C8     3 C9   C7   H39
CONECT      C7     3 C8   C6   H40
CONECT      C6     3 C4   C7   H41
CONECT      H1     1 C34
CONECT      H2     1 C34
CONECT      H3     1 C34
CONECT      H4     1 C32
CONECT      H5     1 O7
CONECT      H6     1 C29
CONECT      H7     1 C28
CONECT      H8     1 N2
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 C2
CONECT      H34    1 C25
CONECT      H35    1 C22
CONECT      H36    1 C21
CONECT      H37    1 C3
CONECT      H38    1 C10
CONECT      H39    1 C8
CONECT      H40    1 C7
CONECT      H41    1 C6
END   
HET    3UD             91
HETNAM     3UD 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclop
HETNAM   2 3UD ropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophen
HETNAM   3 3UD yl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methox
HETNAM   4 3UD ybenzoic acid
FORMUL      3UD    C37 H41 Cl2 F1 N2 O7 S1

RESIDUE   3UE     56
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N13
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  N07  C10
CONECT      N07    3 C06  O08  O09
CONECT      O08    1 N07
CONECT      O09    1 N07
CONECT      C10    3 C06  C11  C12
CONECT      C11    4 C10  H3   H4   H5
CONECT      C12    3 C03  C10  H6
CONECT      N13    3 C02  C14  C16
CONECT      C14    4 N13  C15  H7   H8
CONECT      C15    4 C14  N18  H9   H10
CONECT      C16    4 N13  C17  H11  H12
CONECT      C17    4 C16  N18  H13  H14
CONECT      N18    3 C15  C17  C19
CONECT      C19    4 N18  C20  C26  H16
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C20  C24  H21
CONECT      C26    3 C19  C27  C31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C26  C30  H26
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C31
END   
HET    3UE             56
HETNAM     3UE [4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophen
HETNAM   2 3UE yl)methanone
FORMUL      3UE    C25 H25 N3 O3

RESIDUE   3UF     25
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C6   S2   C10
CONECT      O4     1 S2
CONECT      S2     4 C5   O4   O1   N3
CONECT      O1     1 S2
CONECT      N3     3 S2   H2   H3
CONECT      C10    3 C5   C9   H4
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C9   C7   S11
CONECT      C7     3 C6   C8   H6
CONECT      S11    2 C8   C12
CONECT      C12    4 S11  C13  H7   H8
CONECT      C13    4 C12  O14  H9   H10
CONECT      O14    2 C13  H11
CONECT      H1     1 C6
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C7
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 O14
END   
HET    3UF             25
HETNAM     3UF 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
FORMUL      3UF    C8 H11 N1 O3 S2

RESIDUE   3UG     32
CONECT      C11    3 C5   C10  F13
CONECT      C5     3 C11  C6   S1
CONECT      C10    3 C11  F14  C9
CONECT      C7     3 C6   C9   F12
CONECT      C6     3 C5   C7   F8
CONECT      F14    1 C10
CONECT      F13    1 C11
CONECT      S1     4 C5   O3   N4   O2
CONECT      O3     1 S1
CONECT      N4     3 S1   H1   H2
CONECT      O2     1 S1
CONECT      C9     3 C10  C7   N20
CONECT      F12    1 C7
CONECT      F8     1 C6
CONECT      N20    3 C9   C15  C19
CONECT      C15    4 N20  C16  H3   H4
CONECT      C19    4 N20  C18  H5   H6
CONECT      C18    4 C19  C17  H7   H8
CONECT      C17    4 C18  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C16
END   
HET    3UG             32
HETNAM     3UG 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamid
HETNAM   2 3UG e
FORMUL      3UG    C11 H12 F4 N2 O2 S1

RESIDUE   3UH     48
CONECT      O1     2 C2   C9
CONECT      C2     4 O1   C3   H1   H2
CONECT      C3     3 C2   O4   O6
CONECT      O4     1 C3
CONECT      O6     2 C3   H3
CONECT      C9     3 O1   C10  C47
CONECT      C10    3 C9   C11  C31
CONECT      C11    3 C10  N12  O30
CONECT      N12    3 C11  C14  H4
CONECT      C14    4 N12  C15  H5   H6
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  N18  C21
CONECT      N18    3 C17  O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT      C21    3 C17  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C15  C22  H10
CONECT      O30    1 C11
CONECT      C31    3 C10  C33  H11
CONECT      C33    3 C31  C34  C45
CONECT      C34    3 C33  C35  C40
CONECT      C35    3 C34  C36  H12
CONECT      C36    3 C35  C38  H13
CONECT      C38    3 C36  C39  H14
CONECT      C39    3 C38  C40  H15
CONECT      C40    3 C34  C39  H16
CONECT      C45    3 C33  C47  H17
CONECT      C47    3 C9   C45  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 O6
CONECT      H4     1 N12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C31
CONECT      H12    1 C35
CONECT      H13    1 C36
CONECT      H14    1 C38
CONECT      H15    1 C39
CONECT      H16    1 C40
CONECT      H17    1 C45
CONECT      H18    1 C47
END   
HET    3UH             48
HETNAM     3UH ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic 
HETNAM   2 3UH acid
FORMUL      3UH    C22 H18 N2 O6

RESIDUE   3UI     56
CONECT      C5     4 C6   N3   H1   H2
CONECT      C6     4 C5   N7   H3   H4
CONECT      C11    3 C10  C17  O12
CONECT      C8     3 C9   C10  N7
CONECT      C9     3 C8   C18  H5
CONECT      C10    3 C11  C8   H6
CONECT      C13    4 F14  F15  F16  O12
CONECT      N3     3 C5   C2   H7
CONECT      C1     4 C2   N7   H9   H10
CONECT      C17    3 C11  C18  H11
CONECT      C18    3 C9   C17  C19
CONECT      C19    3 C18  N21  O20
CONECT      C2     4 N3   C1   H12  H13
CONECT      C23    4 C24  N21  H14  H15
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C28  CL2
CONECT      C28    3 C26  C29  H17
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C24  C29  S31
CONECT      C34    4 C35  S31  H19  H20
CONECT      C35    4 C34  H21  H22  H23
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      N21    3 C19  C23  H24
CONECT      N7     3 C6   C8   C1
CONECT      O12    2 C11  C13
CONECT      O20    1 C19
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      S31    4 C30  C34  O32  O33
CONECT      CL2    1 C26
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 N3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C17
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 N21
END   
HET    3UI             56
HETNAM     3UI N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-pipera
HETNAM   2 3UI zin-1-yl-5-(trifluoromethyloxy)benzamide
FORMUL      3UI    C21 H23 Cl F3 N3 O4 S

RESIDUE   3UJ     85
CONECT      C7     3 C3   C16  H1
CONECT      C6     3 C2   C15  H2
CONECT      C1     2 C14  N37
CONECT      C5     3 C3   C9   H3
CONECT      C4     3 C2   C8   H4
CONECT      C3     3 C7   C5   H5
CONECT      C2     3 C6   C4   H6
CONECT      C8     3 C4   C20  H7
CONECT      C9     3 C5   C21  H8
CONECT      C10    3 C14  C17  H9
CONECT      C11    3 C14  C18  H10
CONECT      C12    3 C17  C18  H11
CONECT      C13    3 C19  N38  H12
CONECT      C14    3 C1   C10  C11
CONECT      C15    3 C6   C19  C20
CONECT      C16    3 C7   C17  C21
CONECT      C17    3 C10  C12  C16
CONECT      C18    3 C11  C12  C22
CONECT      C19    3 C13  C15  C31
CONECT      C20    3 C8   C15  N38
CONECT      C21    3 C9   C16  N39
CONECT      C22    3 C18  N42  O43
CONECT      C23    4 C24  C25  H13  H14
CONECT      C24    4 C23  C26  H15  H16
CONECT      C25    4 C23  N40  H17  H18
CONECT      C26    4 C24  N40  H19  H20
CONECT      C27    4 C29  N39  H21  H22
CONECT      C28    4 C30  N39  H23  H24
CONECT      C29    4 C27  N41  H25  H26
CONECT      C30    4 C28  N41  H27  H28
CONECT      C31    4 C19  H29  H30  H31
CONECT      C32    4 C34  C36  H32  H33
CONECT      C33    4 C35  N38  H34  H35
CONECT      C34    4 C32  N40  H36  H37
CONECT      C35    4 C33  N41  H38  H39
CONECT      C36    4 C32  N42  H40  H41
CONECT      N37    1 C1
CONECT      N38    3 C13  C20  C33
CONECT      N39    3 C21  C27  C28
CONECT      N40    3 C25  C26  C34
CONECT      N41    3 C29  C30  C35
CONECT      N42    3 C22  C36  H44
CONECT      O43    1 C22
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H44    1 N42
END   
HET    3UJ             85
HETNAM     3UJ 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazi
HETNAM   2 3UJ n-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxa
HETNAM   3 3UJ mide
FORMUL      3UJ    C36 H42 N6 O1

RESIDUE   3UK     51
CONECT      C10    4 C21  O09  N11  H1
CONECT      C15    3 N11  C14  N16
CONECT      C17    3 N16  N18  H2
CONECT      C21    4 C10  O22  C23  H3
CONECT      C26    3 C02  C27  C31
CONECT      C28    3 C27  C29  H4
CONECT      O01    1 C02
CONECT      C02    3 C26  O01  O03
CONECT      O03    2 C02  P04
CONECT      P04    4 O03  O05  O06  O25
CONECT      O05    1 P04
CONECT      O06    2 P04  C07
CONECT      C07    4 O06  C08  H5   H6
CONECT      C08    4 C07  O09  C23  H7
CONECT      O09    2 C10  C08
CONECT      N11    3 C10  C15  C12
CONECT      C12    3 N11  N13  H8
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  C19
CONECT      N16    2 C15  C17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  N20
CONECT      N20    3 C19  H9   H10
CONECT      O22    2 C21  H11
CONECT      C23    4 C21  C08  O24  H12
CONECT      O24    2 C23  H13
CONECT      O25    2 P04  H14
CONECT      C27    3 C26  C28  H15
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C26  C30  N32
CONECT      N32    3 C31  H18  H19
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C28
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C12
CONECT      H9     1 N20
CONECT      H10    1 N20
CONECT      H11    1 O22
CONECT      H12    1 C23
CONECT      H13    1 O24
xxCONECT      H14    1 O25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 N32
CONECT      H19    1 N32
END   
HET    3UK             51
HETNAM     3UK 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]aden
HETNAM   2 3UK osine
FORMUL      3UK    C17 H19 N6 O8 P1

RESIDUE   3UL     43
CONECT      C1     3 C2   C5   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N    H2
CONECT      C4     3 C5   N    H3
CONECT      C5     3 C1   C4   H4
CONECT      C6     3 C12  C7   N1
CONECT      C8     3 C9   C7   C10
CONECT      C9     4 C8   F2   F    F1
CONECT      C12    3 C6   C11  N2
CONECT      F2     1 C9
CONECT      F      1 C9
CONECT      F1     1 C9
CONECT      C7     3 C6   C8   H5
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      N2     3 C12  C17  C13
CONECT      C17    4 N2   C16  H8   H9
CONECT      C16    4 C17  C15  H10  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 N2   C14  H16  H17
CONECT      N1     3 C6   C    H18
CONECT      C      3 C1   N1   O
CONECT      O      1 C
CONECT      N      2 C3   C4
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N1
END   
HET    3UL             43
HETNAM     3UL N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyrid
HETNAM   2 3UL inecarboxamide
FORMUL      3UL    C18 H18 F3 N3 O1

RESIDUE   3UM     54
CONECT      C1     4 C2   C3   O1   C4
CONECT      C2     4 C1   C5   C6   C7
CONECT      C3     4 C1   C8   C9   C10
CONECT      O1     2 C1   H1
CONECT      O2     2 C4   H2
CONECT      O3     2 C6   H3
CONECT      C11    4 C13  C4   H4   H5
CONECT      C12    4 C5   C9   H6   H7
CONECT      C13    4 C11  C15  C8   H8
CONECT      C14    4 C16  C8   H9   H10
CONECT      C15    4 C13  C17  C18  H11
CONECT      C16    3 C14  C17  H12
CONECT      C17    3 C15  C16  C19
CONECT      C18    4 C15  H13  H14  H15
CONECT      C19    3 C17  C20  H16
CONECT      C20    3 C19  H17  H18
CONECT      C4     4 C1   O2   C11  H19
CONECT      C5     4 C2   C12  H20  H21
CONECT      C6     3 C2   O3   O4
CONECT      C7     4 C2   H22  H23  H24
CONECT      C8     4 C3   C13  C14  H25
CONECT      C9     4 C3   C12  H26  H27
CONECT      C10    4 C3   H28  H29  H30
CONECT      O4     1 C6
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 C10
END   
HET    3UM             54
HETNAM     3UM (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-
HETNAM   2 3UM 14-methylpodocarp-12-en-15-oic acid
FORMUL      3UM    C20 H30 O4

RESIDUE   3UN     65
CONECT      N      3 C1   S12  HN
CONECT      O48    1 C36
CONECT      C36    3 O48  O49  C11
CONECT      O49    2 C36  C51
CONECT      C51    4 O49  C54 H511 H512
CONECT      C54    4 C51 H541 H542 H543
CONECT      C11    4 C36  C15  C14  C35
CONECT      C15    4 C11  C44 H151 H152
CONECT      C44    4 C15  N39 H441 H442
CONECT      N39    3 C44  C37  H39
CONECT      C37    3 N39  O38  O19
CONECT      O38    1 C37
CONECT      O19    2 C37  C20
CONECT      C20    4 O19  C23  C22  C21
CONECT      C23    4 C20 H231 H232 H233
CONECT      C22    4 C20 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C14    3 C11  O47  O46
CONECT      O47    2 C14  C50
CONECT      C50    4 O47  C60 H501 H502
CONECT      C60    4 C50 H601 H602 H603
CONECT      O46    1 C14
CONECT      C35    4 C11  C2  H351 H352
CONECT      C2     3 C35  C5   C6
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C5   C1   H4
CONECT      C6     3 C2   C3   H6
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 N    C4   C3
CONECT      S12    4 N    O17  O18  O34
CONECT      O17    1 S12
CONECT      O18    1 S12
CONECT      O34    2 S12  H34
CONECT      HN     1 N
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H39    1 N39
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H34    1 O34
END   
HET    3UN             65
HETNAM     3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBON
HETNAM   2 3UN YL)BUTYL}PHENYL)SULFAMIC ACID
FORMUL      3UN    C21 H32 N2 O9 S1

RESIDUE   3UO     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N4   N8
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   N9   O10
CONECT      N8     3 C3   C11  H4
CONECT      N9     3 C7   C16  H5
CONECT      O10    1 C7
CONECT      C11    3 N8   C12  O13
CONECT      C12    4 C11  C14  C15  H6
CONECT      O13    1 C11
CONECT      C14    4 C12  C15  H7   H8
CONECT      C15    4 C12  C14  H9   H10
CONECT      C16    3 N9   C17  C21
CONECT      C17    3 C16  N18  H11
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H14  H15  H16
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N8
CONECT      H5     1 N9
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
END   
HET    3UO             39
HETNAM     3UO 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl
HETNAM   2 3UO )pyridine-4-carboxamide
FORMUL      3UO    C16 H16 N4 O3

RESIDUE   3UP     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N4   N8
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   N9   O10
CONECT      N8     3 C3   C11  H4
CONECT      N9     3 C7   C16  H5
CONECT      O10    1 C7
CONECT      C11    3 N8   C12  O13
CONECT      C12    4 C11  C14  C15  H6
CONECT      O13    1 C11
CONECT      C14    4 C12  C15  H7   H8
CONECT      C15    4 C12  C14  H9   H10
CONECT      C16    3 N9   C17  C21
CONECT      C17    3 C16  N18  H11
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C22  C26  H18
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N8
CONECT      H5     1 N9
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C27
END   
HET    3UP             45
HETNAM     3UP 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)
HETNAM   2 3UP pyridine-4-carboxamide
FORMUL      3UP    C21 H18 N4 O2

RESIDUE   3UQ     29
CONECT      CC1    4 RU   CC2  CC4  HC1
CONECT      CC2    4 RU   CC1  CC3  HC2
CONECT      CC3    4 RU   CC2  CC5  HC3
CONECT      CC4    4 RU   CC1  CC5  HC4
CONECT      CC5    4 RU   CC3  CC4  HC5
CONECT      CA1    4 RU   CA2  CA6  HA1
CONECT      CA2    4 RU   CA1  CA3  HA2
CONECT      CA3    4 RU   CA2  CA4  HA3
CONECT      CA4    4 RU   CA3  CA5  HA4
CONECT      CA5    4 RU   CA4  CA6  CA0
CONECT      CA6    4 RU   CA1  CA5  CA7
CONECT      CA7    3 CA6  CA8  HA7
CONECT      CA8    3 CA7  CA9  HA8
CONECT      CA9    3 CA8  CA0  HA9
CONECT      CA0    3 CA5  CA9  HA0
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HC5    1 CC5
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA7    1 CA7
CONECT      HA8    1 CA8
CONECT      HA9    1 CA9
CONECT      HA0    1 CA0
END   
HET    3UQ             29
HETNAM     3UQ [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-
HETNAM   2 3UQ naphthalene]ruthenium(1+)
FORMUL      3UQ    C15 H13 Ru1 1+

RESIDUE   3UR     50
CONECT      C14    3 C8   C12  H1
CONECT      C8     3 C14  C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  F1
CONECT      C11    3 C10  C12  C1
CONECT      C12    3 C14  C11  F2
CONECT      F1     1 C10
CONECT      F2     1 C12
CONECT      C15    3 C16  N3   H4
CONECT      C16    3 C15  N2   N4
CONECT      N2     2 C16  C17
CONECT      C17    3 N2   C13  C7
CONECT      C13    3 C17  N3   H5
CONECT      N3     2 C15  C13
CONECT      N4     3 C16  C18  C22
CONECT      C18    4 N4   C19  H6   H7
CONECT      C19    4 C18  C20  N6   H8
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 N4   C21  H13  H14
CONECT      C1     3 C11  C2   C6
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N5
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C1   C5   H17
CONECT      C7     3 C17  C3   N1
CONECT      N1     3 C7   N5   H18
CONECT      N5     2 C4   N1
CONECT      N6     3 C19  H19  H20
CONECT      H1     1 C14
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C15
CONECT      H5     1 C13
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C2
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 N1
CONECT      H19    1 N6
CONECT      H20    1 N6
END   
HET    3UR             50
HETNAM     3UR (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyraz
HETNAM   2 3UR in-2-yl}piperidin-3-amine
FORMUL      3UR    C22 H20 F2 N6

RESIDUE   3US     98
CONECT      C4     3 C3   NAG  N5
CONECT      C3     3 C4   N2   C7
CONECT      C1     3 NAG  N2   H1
CONECT      OBA    1 CAY
CONECT      CAY    3 OBA  NAZ  NAX
CONECT      NAZ    3 CAY  CBB  H2
CONECT      CBB    3 NAZ  CBG  CBC
CONECT      CBG    3 CBB  CBF  H3
CONECT      CBF    3 CBG  CBE  H4
CONECT      CBC    3 CBB  CBD  H5
CONECT      CBD    3 CBC  CBE  H6
CONECT      CBE    3 CBF  CBD  CBH
CONECT      CBH    4 CBE  CBK  CBJ  CBI
CONECT      CBK    4 CBH  H7   H8   H9
CONECT      CBJ    4 CBH  H10  H11  H12
CONECT      CBI    4 CBH  H13  H14  H15
CONECT      NAX    3 CAY  CAW  H16
CONECT      CAW    4 NAX  CAV  H17  H18
CONECT      CAV    4 CAW  CAT  H19  H20
CONECT      CAT    4 CAV  NAS  H21  H22
CONECT      NAS    3 CAT  CAU  CAR
CONECT      CAU    4 NAS  CBL  CBM  H24
CONECT      CBL    4 CAU  H25  H26  H27
CONECT      CBM    4 CAU  H28  H29  H30
CONECT      CAR    4 NAS  CAN  H31  H32
CONECT      CAN    4 CAR  CAM  OAO  H33
CONECT      CAM    4 CAN  OAQ  CAL  H34
CONECT      OAQ    2 CAM  H35
CONECT      CAL    4 CAM  OAP  CAK  H36
CONECT      OAP    2 CAL  H37
CONECT      CAK    4 CAL  OAO  NAG  H38
CONECT      OAO    2 CAN  CAK
CONECT      NAG    3 C4   C1   CAK
CONECT      N2     2 C3   C1
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N8   H39
CONECT      C7     3 C3   N8   N9
CONECT      N8     2 C6   C7
CONECT      N9     3 C7   C10  H40
CONECT      C10    4 N9   C11  H41  H42
CONECT      C11    4 C10  C12  H43  H44
CONECT      C12    4 C11  C13  H45  H46
CONECT      C13    4 C12  N15  H47  H48
CONECT      N15    3 C13  C16  H49
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  H50  H51  H52
CONECT      H1     1 C1
CONECT      H2     1 NAZ
CONECT      H3     1 CBG
CONECT      H4     1 CBF
CONECT      H5     1 CBC
CONECT      H6     1 CBD
CONECT      H7     1 CBK
CONECT      H8     1 CBK
CONECT      H9     1 CBK
CONECT      H10    1 CBJ
CONECT      H11    1 CBJ
CONECT      H12    1 CBJ
CONECT      H13    1 CBI
CONECT      H14    1 CBI
CONECT      H15    1 CBI
CONECT      H16    1 NAX
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      H24    1 CAU
CONECT      H25    1 CBL
CONECT      H26    1 CBL
CONECT      H27    1 CBL
CONECT      H28    1 CBM
CONECT      H29    1 CBM
CONECT      H30    1 CBM
CONECT      H31    1 CAR
CONECT      H32    1 CAR
CONECT      H33    1 CAN
CONECT      H34    1 CAM
CONECT      H35    1 OAQ
CONECT      H36    1 CAL
CONECT      H37    1 OAP
CONECT      H38    1 CAK
CONECT      H39    1 C6
CONECT      H40    1 N9
CONECT      H41    1 C10
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H44    1 C11
CONECT      H45    1 C12
CONECT      H46    1 C12
CONECT      H47    1 C13
CONECT      H48    1 C13
CONECT      H49    1 N15
CONECT      H50    1 C18
CONECT      H51    1 C18
CONECT      H52    1 C18
END   
HET    3US             98
HETNAM     3US N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)c
HETNAM   2 3US arbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadeno
HETNAM   3 3US sine
FORMUL      3US    C33 H51 N9 O5

RESIDUE   3UT     51
CONECT      C28    4 O29  C20  H1   H2
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H3   H4
CONECT      C31    4 C30  C32  H5   H6
CONECT      C32    3 C31  C20  H7
CONECT      C20    3 C28  C32  C13
CONECT      C13    3 C20  C14  N12
CONECT      C14    3 C13  C9   H8
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  F33  C8
CONECT      F33    1 C11
CONECT      C8     3 C11  O7   C9
CONECT      O7     2 C8   C4
CONECT      C9     3 C14  C8   C10
CONECT      C10    4 C9   C15  N18  C5
CONECT      C15    4 C10  O16  H9   H10
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  N18  N19
CONECT      N18    2 C10  C17
CONECT      N19    3 C17  H11  H12
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H13
CONECT      C4     3 O7   C5   C3
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C3   C1   H15
CONECT      C1     3 C6   C2   C21
CONECT      C21    3 C1   C26  C22
CONECT      C26    3 C21  C25  H16
CONECT      C25    3 C26  C24  H17
CONECT      C24    3 C25  N23  H18
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  F27
CONECT      F27    1 C22
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C32
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N19
CONECT      H12    1 N19
CONECT      H13    1 C6
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C24
END   
HET    3UT             51
HETNAM     3UT (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoro
HETNAM   2 3UT pyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]ox
HETNAM   3 3UT azol]-2'-amine
FORMUL      3UT    C24 H18 F2 N4 O3

RESIDUE   3UW     47
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   C8   N22  C25
CONECT      C8     4 C7   C9   O11  H4
CONECT      C9     4 C8   O10  C14  H5
CONECT      O10    2 C2   C9
CONECT      O11    2 C8   C12
CONECT      C12    4 O11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C9   C13  H10  H11
CONECT      C15    3 C5   C16  C20
CONECT      C16    3 C15  N17  F21
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C15  C19  H14
CONECT      F21    1 C16
CONECT      N22    2 C7   C23
CONECT      C23    3 N22  N24  N28
CONECT      N24    3 C23  C25  C27
CONECT      C25    3 C7   N24  O26
CONECT      O26    1 C25
CONECT      C27    4 N24  H15  H16  H17
CONECT      N28    3 C23  H18  H19
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 N28
CONECT      H19    1 N28
END   
HET    3UW             47
HETNAM     3UW (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-met
HETNAM   2 3UW hyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'
HETNAM   3 3UW -pyrano[3,2-b]chromen]-5(1H)-one
FORMUL      3UW    C20 H19 F1 N4 O3

RESIDUE   3UX     50
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   C24  C28
CONECT      O8     2 C4   C9
CONECT      C9     4 O8   C10  C12  C22
CONECT      C10    4 C9   C11  O15  H4
CONECT      C11    4 C5   C10  N16  C19
CONECT      C12    4 C9   C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  O15  H9   H10
CONECT      O15    2 C10  C14
CONECT      N16    2 C11  C17
CONECT      C17    3 N16  N18  N21
CONECT      N18    3 C17  C19  C23
CONECT      C19    3 C11  N18  O20
CONECT      O20    1 C19
CONECT      N21    3 C17  H11  H12
CONECT      C22    4 C9   H13  H14  H15
CONECT      C23    4 N18  H16  H17  H18
CONECT      C24    3 C7   C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  N27  H21
CONECT      N27    2 C26  C28
CONECT      C28    3 C7   N27  F29
CONECT      F29    1 C28
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 N21
CONECT      H12    1 N21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
END   
HET    3UX             50
HETNAM     3UX (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'
HETNAM   2 3UX -dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole
HETNAM   3 3UX -4,10'-pyrano[3,2-b]chromen]-5(1H)-one
FORMUL      3UX    C21 H21 F1 N4 O3

RESIDUE   3UY     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C2   C22  C26
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   C10  C20  C21
CONECT      C10    4 C9   C11  O17  H4
CONECT      C11    4 C4   C10  C12  N15
CONECT      C12    4 C11  O13  H5   H6
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15  N16
CONECT      N15    2 C11  C14
CONECT      N16    3 C14  H7   H8
CONECT      O17    2 C10  C18
CONECT      C18    4 O17  C19  H9   H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C9   C19  H13  H14
CONECT      C21    4 C9   H15  H16  H17
CONECT      C22    3 C7   N23  F27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C7   C25  H20
CONECT      F27    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 N16
CONECT      H8     1 N16
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
END   
HET    3UY             47
HETNAM     3UY (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3'
HETNAM   2 3UY ,4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyr
HETNAM   3 3UY ano[3,2-b]chromen]-2-amine
FORMUL      3UY    C20 H20 F1 N3 O3

RESIDUE   3UZ     51
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  CAA  H2
CONECT      CAA    3 CAB  CL1  CAF
CONECT      CL1    1 CAA
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAE    3 CAF  CAD  H4
CONECT      CAD    3 CAC  CAE  CAH
CONECT      CAH    4 CAD  OAI  CAM  H5
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    4 OAI  CAK  H6   H7
CONECT      CAK    2 CAJ  CAL
CONECT      CAL    2 CAK  H8
CONECT      CAM    3 CAH  OAN  NAO
CONECT      OAN    1 CAM
CONECT      NAO    3 CAM  CAP  H9
CONECT      CAP    4 NAO  CAQ  H10  H11
CONECT      CAQ    4 CAP  CAR  H12  H13
CONECT      CAR    3 CAQ  CAW  CAS
CONECT      CAW    3 CAR  CAV  H14
CONECT      CAV    3 CAW  OAX  CAU
CONECT      OAX    2 CAV  CAY
CONECT      CAY    4 OAX  H15  H16  H17
CONECT      CAS    3 CAR  CAT  H18
CONECT      CAT    3 CAS  CAU  H19
CONECT      CAU    3 CAV  CAT  OAZ
CONECT      OAZ    2 CAU  CBA
CONECT      CBA    4 OAZ  CBB  H20  H21
CONECT      CBB    2 CBA  CBC
CONECT      CBC    2 CBB  H22
CONECT      H1     1 CAC
CONECT      H2     1 CAB
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 NAO
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAW
CONECT      H15    1 CAY
CONECT      H16    1 CAY
CONECT      H17    1 CAY
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CBA
CONECT      H21    1 CBA
CONECT      H22    1 CBC
END   
HET    3UZ             51
HETSYN     3UZ Mandipropamid
HETNAM     3UZ (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-
HETNAM   2 3UZ yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
FORMUL      3UZ    C23 H22 Cl N O4

RESIDUE   3V0     42
CONECT      C1     3 N1   C2   H1
CONECT      F1     1 C14
CONECT      I1     1 C12
CONECT      N1     2 C1   C3
CONECT      O1     2 C5   C6
CONECT      C2     3 C1   C5   H2
CONECT      N2     3 O3   C8   HN2
CONECT      O2     1 C8
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C7   C9   HN3
CONECT      O3     2 N2   C15
CONECT      C4     3 C3   C5   C7
CONECT      O4     2 C16  HO4
CONECT      C5     3 O1   C2   C4
CONECT      O5     2 C17  HO5
CONECT      C6     3 O1   C7   C8
CONECT      C7     3 N3   C4   C6
CONECT      C8     3 N2   O2   C6
CONECT      C9     3 N3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 I1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 F1   C9   C13
CONECT      C15    4 O3   C16  H15 H15A
CONECT      C16    4 O4   C15  C17  H16
CONECT      C17    4 O5   C16  H17 H17A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    3V0             42
HETNAM     3V0 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodoph
HETNAM   2 3V0 enyl)amino]furo[3,2-c]pyridine-2-carboxamide
FORMUL      3V0    C17 H15 F1 I1 N3 O5

RESIDUE   3V1     53
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H4
CONECT      N7     3 C5   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   S11  C14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  N13 CL16
CONECT      N13    2 C12  C14
CONECT      C14    3 C10  N13  C15
CONECT      C15    4 C14  H6   H7   H8
CONECT     CL16    1 C12
CONECT      O17    2 C1   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  H12
CONECT      N24    3 C21  C25  H13
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C25  C28  C30
CONECT      C28    2 C27  N29
CONECT      N29    1 C28
CONECT      C30    3 C27  O31  C32
CONECT      O31    2 C30  H14
CONECT      C32    4 C30  C33  C34  H15
CONECT      C33    4 C32  C34  H16  H17
CONECT      C34    4 C32  C33  H18  H19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 N24
CONECT      H14    1 O31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C34
END   
HET    3V1             53
HETNAM     3V1 2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxy
HETNAM   2 3V1 prop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazol
HETNAM   3 3V1 e-5-carboxamide
FORMUL      3V1    C24 H19 Cl1 N4 O4 S1

RESIDUE   3V2     18
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   P1   H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   H7   H8   H9
CONECT      P1     4 CA   O2   O3   O1
CONECT      O2     2 P1   H10
CONECT      O3     1 P1
CONECT      O1     2 P1   H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CG
xxCONECT      H10    1 O2
xxCONECT      H11    1 O1
END   
HET    3V2             18
HETNAM     3V2 [(1R)-1-aminopropyl]phosphonic acid
FORMUL      3V2    C3 H10 N1 O3 P1

RESIDUE   3V3     41
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   O3   H3   H4
CONECT      C4     4 O3   C5   H5   H6
CONECT      O3     2 C2   C4
CONECT      C5     4 C4   O6   H7   H8
CONECT      C7     4 C8   O6   H9   H10
CONECT      C8     4 C7   O9   H11  H12
CONECT      C10    4 C11  O9   H13  H14
CONECT      O6     2 C5   C7
CONECT      C11    4 C10  O12  H15  H16
CONECT      C13    4 C14  O12  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  O16  O1
CONECT      N1     3 C1   H22  H23
CONECT      O9     2 C8   C10
CONECT      O12    2 C11  C13
CONECT      O16    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      O1     2 C15  H21
CONECT      H22    1 N1
CONECT      H23    1 N1
CONECT      H21    1 O1
END   
HET    3V3             41
HETNAM     3V3 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
FORMUL      3V3    C11 H23 N1 O6

RESIDUE   3V4     26
CONECT      C10    4 C7   H1   H2   H3
CONECT      C7     4 C10  C9   C6   C5
CONECT      C9     4 C7   H4   H5   H6
CONECT      C6     4 C7   C1   C5   H7
CONECT      C1     4 C6   C2   H8   H9
CONECT      C5     4 C7   C6   C4   H10
CONECT      C4     4 C5   C3   H11  H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C1   C3   C8
CONECT      C8     4 C2   H16  H17  H18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C6
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
END   
HET    3V4             26
HETSYN     3V4 (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
HETNAM     3V4 (+)-3-carene
FORMUL      3V4    C10 H16

RESIDUE   3V5     38
CONECT      OAF    1 CAS
CONECT      CAS    3 OAF  OAH  CAX
CONECT      OAH    2 CAS  H1
CONECT      CAX    4 CAS  CAW  NAO  H2
CONECT      CAW    4 CAX  SAQ  CAM  H3
CONECT      SAQ    2 CAW  CAK
CONECT      CAK    4 SAQ  NAN  H4   H5
CONECT      NAN    3 CAK  CAJ  H6
CONECT      CAJ    4 NAN  NAB  H8   H9
CONECT      NAB    3 CAJ  H10  H11
CONECT      CAM    4 CAW  CAV  H13  H14
CONECT      NAO    3 CAX  CAV  H15
CONECT      CAV    4 CAM  NAO  CAY  H17
CONECT      CAY    4 CAV  CAR  CAT  H18
CONECT      CAR    3 CAY  CAA  OAE
CONECT      CAA    4 CAR  H19  H20  H21
CONECT      OAE    1 CAR
CONECT      CAT    3 CAY  OAG  H22
CONECT      OAG    1 CAT
CONECT      H1     1 OAH
CONECT      H2     1 CAX
CONECT      H3     1 CAW
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 NAN
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 NAB
CONECT      H11    1 NAB
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 NAO
CONECT      H17    1 CAV
CONECT      H18    1 CAY
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAT
END   
HET    3V5             38
HETSYN     3V5 olivanic acid analog, open from
HETNAM     3V5 (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S
HETNAM   2 3V5 )-1,3-dioxobutan-2-yl]-L-proline
FORMUL      3V5    C11 H19 N3 O4 S1

RESIDUE   3V6     46
CONECT      CLI    1 CAT
CONECT      CAT    4 CLI  CLJ  CAX  H1
CONECT      CLJ    1 CAT
CONECT      CAX    4 CAT  CAC  OAM  CAV
CONECT      CAC    4 CAX  H2   H3   H4
CONECT      OAM    2 CAX  CAO
CONECT      CAO    3 OAM  OAE  CAQ
CONECT      OAE    1 CAO
CONECT      CAQ    3 CAO  CAN  CAW
CONECT      CAN    3 CAQ  OAG  CAK
CONECT      OAG    2 CAN  H5
CONECT      CAK    4 CAN  CAS  H6   H7
CONECT      CAS    4 CAK  CAB  CAU  H8
CONECT      CAB    4 CAS  H9   H10  H11
CONECT      CAU    4 CAS  OAH  CAW  H12
CONECT      OAH    2 CAU  H13
CONECT      CAW    4 CAQ  CAU  CAV  H14
CONECT      CAV    4 CAX  CAW  NAL  H15
CONECT      NAL    3 CAV  C    H16
CONECT      C      3 NAL  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H17
CONECT      CB     4 CA   H18  H19  H20
CONECT      N      3 CA   H21  H22
CONECT      H1     1 CAT
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 OAG
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAS
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAU
CONECT      H13    1 OAH
CONECT      H14    1 CAW
CONECT      H15    1 CAV
CONECT      H16    1 NAL
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 N
CONECT      H22    1 N
END   
HET    3V6             46
HETNAM     3V6 Bactobolin A
FORMUL      3V6    C15 H22 Cl2 N2 O5

RESIDUE   3V7     22
CONECT      C11    3 C12  N3   C36
CONECT      C12    3 C11  N1   H13
CONECT      O1     2 C7   H1
CONECT      C7     4 O1   C8   H6   H5
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   N1   H10  H9
CONECT      N1     3 C12  C9   N2
CONECT      N2     2 N1   N3
CONECT      N3     2 C11  N2
CONECT      O8     2 C36  H2
CONECT      C36    4 C11  O8   H44  H45
CONECT      H13    1 C12
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H10    1 C9
CONECT      H9     1 C9
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H2     1 O8
CONECT      H1     1 O1
END   
HET    3V7             22
HETNAM     3V7 3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
FORMUL      3V7    C6 H11 N3 O2

RESIDUE   3V8     32
CONECT      C18    4 C17  C19  H21  H20
CONECT      C17    4 C18  C16  N4   H19
CONECT      C16    3 C17  O5   OXT
CONECT      C19    4 C18  C20  N5   H22
CONECT      C20    4 C19  N4   H24  H23
CONECT      C11    4 C12  C10  H11  H10
CONECT      C12    4 C11  C31  H13  H12
CONECT      C10    3 C11  O3   O1
CONECT      O3     1 C10
CONECT      O5     1 C16
CONECT      N4     3 C17  C20  H2
CONECT      N5     3 C19  C30  N9
CONECT      C30    3 N5   C31  H42
CONECT      C31    3 C12  C30  N8
CONECT      N8     2 C31  N9
CONECT      N9     2 N5   N8
CONECT      H21    1 C18
CONECT      H20    1 C18
CONECT      H19    1 C17
CONECT      H22    1 C19
CONECT      H24    1 C20
CONECT      H23    1 C20
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H42    1 C30
CONECT      OXT    2 C16  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N4
CONECT      O1     2 C10  H1
CONECT      H1     1 O1
END   
HET    3V8             32
HETNAM     3V8 (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-pro
HETNAM   2 3V8 line
FORMUL      3V8    C10 H14 N4 O4

RESIDUE   3V9     54
CONECT      O1     2 P    H1
CONECT      O2     1 P
CONECT      O3     2 P    H2
CONECT      P      4 O1   O2   O3   O01
CONECT      O01    2 P    C02
CONECT      C02    4 O01  C03  H3   H4
CONECT      C03    4 C02  C04  C25  C05
CONECT      C04    4 C03  H5   H6   H7
CONECT      C25    4 C03  H8   H9   H10
CONECT      C05    4 C03  O24  C06  H11
CONECT      O24    2 C05  H12
CONECT      C06    3 C05  O23  N07
CONECT      O23    1 C06
CONECT      N07    3 C06  C08  H13
CONECT      C08    4 N07  C09  H14  H15
CONECT      C09    4 C08  C10  H16  H17
CONECT      C10    3 C09  O22  N11
CONECT      O22    1 C10
CONECT      N11    3 C10  C12  H18
CONECT      C12    4 N11  C13  H19  H20
CONECT      C13    3 C12  C21  C14
CONECT      C21    3 C13  C17  H21
CONECT      C17    3 C21  O18  C16
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  O20  H22  H23
CONECT      O20    2 C19  C16
CONECT      C16    3 C17  O20  C15
CONECT      C15    3 C16  C14  H24
CONECT      C14    3 C13  C15  H25
xxCONECT      H1     1 O1
xxCONECT      H2     1 O3
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C05
CONECT      H12    1 O24
CONECT      H13    1 N07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 N11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C21
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C15
CONECT      H25    1 C14
END   
HET    3V9             54
HETNAM     3V9 N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3
HETNAM   2 3V9 -dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
FORMUL      3V9    C17 H25 N2 O9 P1

RESIDUE   3VB     18
CONECT      O6     2 C11  H1
CONECT      C11    4 O6   C13  H2   H3
CONECT      C13    4 C11  O7   C14  H4
CONECT      O7     2 C13  H5
CONECT      C14    4 C13  O8   C15  H6
CONECT      O8     2 C14  H7
CONECT      C15    4 C14  OAA  H8   H9
CONECT      OAA    2 C15  H10
CONECT      H1     1 O6
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 O7
CONECT      H6     1 C14
CONECT      H7     1 O8
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 OAA
END   
HET    3VB             18
HETNAM     3VB D-Threitol
FORMUL      3VB    C4 H10 O4

RESIDUE   3VC     45
CONECT      C19    3 N5   C20  C18
CONECT      N5     2 C19  C21
CONECT      C21    3 N5   N6   H2
CONECT      N6     3 C21  C20 H161
CONECT      C20    3 C19  N6   N4
CONECT      N4     2 C20  C17
CONECT      C17    3 N4   N3   H4
CONECT      N3     2 C17  C18
CONECT      C18    3 C19  N3   N7
CONECT      N7     3 C18  C10  H5
CONECT      C10    4 N7   C11  C1   H6
CONECT      C11    4 C10  H7   H8   H9
CONECT      C1     3 C10  C5   C2
CONECT      C5     3 C1   C4   H10
CONECT      C4     3 C5   C9   C3
CONECT      C9     3 C4   C8   H11
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C8   F1   C6
CONECT      F1     1 C7
CONECT      C6     3 C7   C3   H13
CONECT      C3     3 C4   C6   N1
CONECT      N1     2 C3   C2
CONECT      C2     3 C1   N1   C12
CONECT      C12    3 C2   C13  N2
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 C15  N2   H17
CONECT      N2     2 C12  C16
CONECT      H2     1 C21
CONECT      H4     1 C17
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C5
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C6
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT     H161    1 N6
END   
HET    3VC             45
HETNAM     3VC N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl
HETNAM   2 3VC }-9H-purin-6-amine
FORMUL      3VC    C21 H16 F1 N7

RESIDUE   3VD     46
CONECT      C18    3 N21  C19  C17
CONECT      N21    2 C18  C22
CONECT      C22    3 N21  N23  H2
CONECT      N23    3 C22  C19  H1
CONECT      C19    3 C18  N23  N20
CONECT      N20    2 C19  C15
CONECT      C15    3 N20  N16  H4
CONECT      N16    2 C15  C17
CONECT      C17    3 C18  N16  N13
CONECT      N13    3 C17  C12  H5
CONECT      C12    4 N13  C30  C7   H6
CONECT      C30    4 C12  H7   H8   H9
CONECT      C7     3 C12  C6   C2
CONECT      C6     3 C7   C5   H10
CONECT      C5     3 C6   C11  C4
CONECT      C11    3 C5   C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C9   CL1  C4
CONECT      CL1    1 C8
CONECT      C4     3 C5   C8   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 C7   N3   C1
CONECT      C1     3 C2   C24  C28
CONECT      C24    3 C1   C25  H14
CONECT      C25    3 C24  F1   C26
CONECT      F1     1 C25
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C1   C27  H17
CONECT      H2     1 C22
CONECT      H4     1 C15
CONECT      H5     1 N13
CONECT      H6     1 C12
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C6
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H1     1 N23
END   
HET    3VD             46
HETNAM     3VD N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]eth
HETNAM   2 3VD yl}-9H-purin-6-amine
FORMUL      3VD    C22 H16 Cl1 F1 N6

RESIDUE   3VE     48
CONECT      C30    4 C29  H1   H2   H3
CONECT      C29    3 C30  N28  C11
CONECT      N28    2 C29  C27
CONECT      C27    3 N28  C26  H4
CONECT      C26    3 C27  C25  H5
CONECT      C25    3 C26  C11  H6
CONECT      C11    3 C29  C25  C2
CONECT      C2     3 C11  N3   C1
CONECT      N3     2 C2   C6
CONECT      C6     3 N3   C7   C5
CONECT      C7     3 C6   CL1  C8
CONECT      CL1    1 C7
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C5   H9
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C1   H10
CONECT      C1     3 C2   C4   C13
CONECT      C13    4 C1   C15  N14  H11
CONECT      C15    4 C13  H12  H13  H14
CONECT      N14    3 C13  C16  H15
CONECT      C16    3 N14  C21  N19
CONECT      C21    3 C16  N22  C20
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  H17
CONECT      N24    3 C23  C20  H18
CONECT      C20    3 C21  N24  N17
CONECT      N17    2 C20  C18
CONECT      C18    3 N17  N19  H19
CONECT      N19    2 C16  C18
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H3     1 C30
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C25
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C4
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N14
CONECT      H17    1 C23
CONECT      H18    1 N24
CONECT      H19    1 C18
END   
HET    3VE             48
HETNAM     3VE N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-
HETNAM   2 3VE yl]ethyl}-9H-purin-6-amine
FORMUL      3VE    C22 H18 Cl1 N7

RESIDUE   3VF     53
CONECT      C1     3 C2   N6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N4   H2
CONECT      C11    3 C12  C16  O21
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C11  C15  H5
CONECT      C17    3 C12  C18  O19
CONECT      C18    4 C17  C20  C31  C32
CONECT      C20    3 C18  C23  C27
CONECT      C22    3 C14  N8   O33
CONECT      C23    3 C20  C24  H6
CONECT      C24    3 C23  C25  CL1
CONECT      C25    3 C24  C26  H7
CONECT      C26    3 C25  C27  CL2
CONECT      C27    3 C20  C26  H8
CONECT      C30    4 O21  H9   H10  H11
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   C9
CONECT      N6     2 C1   C5
CONECT      C7     4 C1   N8   H12  H13
CONECT      N8     3 C22  C7   H14
CONECT      C9     2 C5   N10
CONECT      N10    1 C9
CONECT      O19    1 C17
CONECT      O21    2 C11  C30
CONECT      CL1    1 C24
CONECT      CL2    1 C26
CONECT      C31    4 C18  H17  H18  H19
CONECT      C32    4 C18  H20  H21  H22
CONECT      O33    1 C22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C27
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 N8
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
END   
HET    3VF             53
HETNAM     3VF N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophe
HETNAM   2 3VF nyl)-2-methylpropanoyl]-4-methoxybenzamide
FORMUL      3VF    C24 H20 Cl2 N4 O3

RESIDUE   3VH     86
CONECT      C32    3 O5   C33  N4
CONECT      O5     1 C32
CONECT      C33    4 C32  H9   H10  H11
CONECT      CL     1 C15
CONECT      C15    3 CL   C19  C14
CONECT      C19    3 C15  C18  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C14  H4
CONECT      C14    3 C15  C16  C13
CONECT      C13    4 C14  C12  H5   H6
CONECT      C12    4 C13  N4   C11  H7
CONECT      N4     3 C32  C12  H8
CONECT      C11    3 C12  O4   N5
CONECT      O4     1 C11
CONECT      N5     3 C11  C30  C35
CONECT      C30    4 N5   C29  H12  H13
CONECT      C29    4 C30  C34  H14  H15
CONECT      C34    4 C29  C35  H16  H17
CONECT      C35    4 N5   C34  C31  C26
CONECT      C31    3 C35  O3   N3
CONECT      O3     1 C31
CONECT      N3     3 C31  C27  C10
CONECT      C26    3 C35  C28  H18
CONECT      C28    3 C26  C27  H19
CONECT      C27    4 N3   C28  C24  H20
CONECT      C24    4 C27  C9   H21  H22
CONECT      C9     4 C24  C10  H23  H24
CONECT      C10    4 N3   C9   C20  H25
CONECT      C20    3 C10  O6   N2
CONECT      O6     1 C20
CONECT      N2     3 C20  C22  C21
CONECT      C22    4 N2   C23  H26  H27
CONECT      C23    4 C22  C8   H28  H29
CONECT      C8     4 C23  C21  C7   H30
CONECT      C21    4 N2   C8   C25  H31
CONECT      C25    3 C21  O7   N1
CONECT      O7     1 C25
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C7   C5   H33
CONECT      C5     4 C6   C4   N1   H34
CONECT      C4     3 C5   C3   H35
CONECT      C3     3 C4   C2   H36
CONECT      C2     4 C3   N1   C1   H37
CONECT      N1     3 C25  C5   C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H38
CONECT      O1     1 C1
CONECT      H9     1 C33
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 N4
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C27
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C8
CONECT      H31    1 C21
CONECT      H32    1 C7
CONECT      H33    1 C6
CONECT      H34    1 C5
CONECT      H35    1 C4
CONECT      H36    1 C3
CONECT      H37    1 C2
CONECT      H38    1 O2
END   
HET    3VH             86
HETNAM     3VH  (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-
HETNAM   2 3VH 3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,
HETNAM   3 3VH 3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbon
HETNAM   4 3VH yl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[
HETNAM   5 3VH 3,2-b:3',1'-f]azepine-8-carboxylic acid
FORMUL      3VH    C35 H38 Cl1 N5 O7

RESIDUE   3VI     33
CONECT      CAC    3 CAP  NAN  H1
CONECT      CAD    3 CAQ  NAO  H2
CONECT      CAE    3 CAI  CAP  H3
CONECT      CAF    3 CAJ  CAP  H4
CONECT      CAG    3 CAK  CAQ  H5
CONECT      CAH    3 CAL  CAQ  H6
CONECT      CAI    3 CAE  NAR  H7
CONECT      CAJ    3 CAF  NAR  H8
CONECT      CAK    3 CAG  NAS  H9
CONECT      CAL    3 CAH  NAS  H10
CONECT      CAM    4 NAR  NAS  H11  H12
CONECT      CAP    3 CAC  CAE  CAF
CONECT      CAQ    3 CAD  CAG  CAH
CONECT      NAN    2 CAC  OAA
CONECT      NAO    2 CAD  OAB
CONECT      NAR    3 CAI  CAJ  CAM
CONECT      NAS    3 CAK  CAL  CAM
CONECT      OAA    2 NAN  H13
CONECT      OAB    2 NAO  H14
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 OAA
CONECT      H14    1 OAB
END   
HET    3VI             33
HETNAM     3VI 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1
HETNAM   2 3VI -ium}
FORMUL      3VI    C13 H14 N4 O2 2+

RESIDUE   3VJ     54
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C12    3 C4   N20  O21
CONECT      C13    3 C14  C10  H2
CONECT      C14    3 C13  C15  CL1
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C17  CL2
CONECT      C17    3 C16  C10  H4
CONECT      C22    4 C23  N20  H5   H6
CONECT      C23    3 C22  O24  N25
CONECT      C26    4 C30  N25  H7   H8
CONECT      C27    4 O11  H9   H10  H11
CONECT      C28    4 C8   H12  H13  H14
CONECT      C29    4 C8   H15  H16  H17
CONECT      C30    3 C26  N31  H18
CONECT      C4     3 C3   C12  C5
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C1   C5   H20
CONECT      C7     3 C2   C8   O9
CONECT      C8     4 C28  C29  C7   C10
CONECT      O9     1 C7
CONECT      C10    3 C13  C17  C8
CONECT      O11    2 C1   C27
CONECT      CL1    1 C14
CONECT      CL2    1 C16
CONECT      N20    3 C12  C22  H21
CONECT      O21    1 C12
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H22
CONECT      N31    2 C30  H23
CONECT      H1     1 C3
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 N20
CONECT      H22    1 N25
CONECT      H23    1 N31
END   
HET    3VJ             54
HETNAM     3VJ 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z
HETNAM   2 3VJ )-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
FORMUL      3VJ    C22 H23 Cl2 N3 O4

RESIDUE   3VK     68
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL8
CONECT      C3     3 C2   C4   H2
CONECT      C14    4 C15  C18  N13  H3
CONECT      C15    3 C14  N16  O17
CONECT      C18    4 C14  C19  C20  C21
CONECT      C19    4 C18  H4   H5   H6
CONECT      C20    4 C18  H7   H8   H9
CONECT      C21    4 C18  H10  H11  H12
CONECT      C22    4 C23  N16  H13  H14
CONECT      C23    3 C22  N24  O26
CONECT      C25    4 C27  N24  H15  H16
CONECT      C27    4 C25  C28  H17  H18
CONECT      C28    4 C27  S29  H19  H20
CONECT      C30    4 S29  H21  H22  H23
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C1   C5   CL7
CONECT      CL7    1 C6
CONECT      CL8    1 C2
CONECT      C9     4 C4   C10  N11  H25
CONECT      C10    3 C9   O12  N13
CONECT      N11    3 C9   C33  H26
CONECT      O12    1 C10
CONECT      N13    3 C14  C10  H28
CONECT      N16    3 C15  C22  H29
CONECT      O17    1 C15
CONECT      N24    3 C23  C25  H30
CONECT      O26    1 C23
CONECT      S29    4 C28  C30  O31  O32
CONECT      O31    1 S29
CONECT      O32    1 S29
CONECT      C33    4 N11  C34  H31  H32
CONECT      C34    4 C33  H33  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C14
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C5
CONECT      H25    1 C9
CONECT      H26    1 N11
CONECT      H28    1 N13
CONECT      H29    1 N16
CONECT      H30    1 N24
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C34
END   
HET    3VK             68
HETNAM     3VK N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-
HETNAM   2 3VK methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
FORMUL      3VK    C22 H34 Cl2 N4 O5 S1

RESIDUE   3VL     76
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   O1   C5
CONECT      C4     4 C3   C22  H6   H7
CONECT      O1     2 C3   H8
CONECT      C5     4 C3   C6   C8   H9
CONECT      C6     3 C5   O2   O3
CONECT      O2     1 C6
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   H10  H11  H12
CONECT      C8     3 C5   C9   C21
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  O4   C12
CONECT      O4     1 C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 C15  O5   C17
CONECT      O5     2 C16  H17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O6   C19
CONECT      O6     1 C18
CONECT      C19    3 C10  C18  C20
CONECT      C20    3 C19  O7   C21
CONECT      O7     2 C20  H18
CONECT      C21    3 C8   C20  C22
CONECT      C22    4 C4   C21  O8   H19
CONECT      O8     2 C22  C23
CONECT      C23    4 O8   C24  O9   H20
CONECT      C24    4 C23  C28  H21  H22
CONECT      O9     2 C23  C25
CONECT      C25    4 O9   C26  C27  H23
CONECT      C26    4 C25  H24  H25  H26
CONECT      C27    4 C25  O10  C28  H27
CONECT      O10    2 C27  H28
CONECT      C28    4 C24  C27  N1   H29
CONECT      N1     3 C28  C29  C30
CONECT      C29    4 N1   H31  H32  H33
CONECT      C30    4 N1   H34  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 O1
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 O5
CONECT      H18    1 O7
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O10
CONECT      H29    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C30
END   
HET    3VL             76
HETSYN     3VL aclacinomycin T
HETNAM     3VL methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4
HETNAM   2 3VL -{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopy
HETNAM   3 3VL ranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxyl
HETNAM   4 3VL ate
FORMUL      3VL    C30 H35 N1 O10

RESIDUE   3VM     67
CONECT      C13    3 C5   C9   C14
CONECT      C18    3 C12  N30  N32
CONECT      C17    3 C10  C28  N29
CONECT      C16    3 C12  C9   N31
CONECT      C15    3 C6   C7   C26
CONECT      C19    3 C24  N34  O35
CONECT      C20    4 C22  C24  H1   H2
CONECT      C21    4 C23  C24  H3   H4
CONECT      C22    4 C20  C25  H5   H6
CONECT      C23    4 C21  C25  H7   H8
CONECT      C24    4 C19  C20  C21  H9
CONECT      C11    3 C8   N29  H10
CONECT      C12    3 C18  C16  C4
CONECT      C27    4 C25  N33  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C6   H14
CONECT      C3     3 C1   C7   H15
CONECT      C4     3 C12  C5   H16
CONECT      C5     3 C13  C4   H17
CONECT      C6     3 C15  C2   H18
CONECT      C7     3 C15  C3   H19
CONECT      C8     3 C11  C14  H20
CONECT      C9     3 C13  C16  H21
CONECT      C10    3 C17  C14  H22
CONECT      C14    3 C13  C8   C10
CONECT      C25    4 C22  C23  C27  H23
CONECT      C26    4 C15  C28  H24  H25
CONECT      C28    4 C17  C26  N34  H26
CONECT      N29    2 C17  C11
CONECT      N30    3 C18  N31  H27
CONECT      N31    2 C16  N30
CONECT      N32    3 C18  H28  H29
CONECT      N33    3 C27  H30  H31
CONECT      N34    3 C19  C28  H33
CONECT      O35    1 C19
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C11
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 N30
CONECT      H28    1 N32
CONECT      H29    1 N32
CONECT      H30    1 N33
CONECT      H31    1 N33
CONECT      H33    1 N34
END   
HET    3VM             67
HETNAM     3VM trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-y
HETNAM   2 3VM l]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
FORMUL      3VM    C28 H32 N6 O1

RESIDUE   3VN     52
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  C03  C06  C11
CONECT      C03    3 C02  O04  O05
CONECT      O04    1 C03
CONECT      O05    2 C03  H4
CONECT      C06    4 C02  C07  H5   H3
CONECT      C07    4 C06  C08  H6   H29
CONECT      C08    4 C07  C09  H7   H8
CONECT      C09    4 C08  N10  H9   H10
CONECT      N10    3 C09  H11  H12
CONECT      C11    4 C02  C12  H14  H13
CONECT      C12    4 C11  C13  H15  H30
CONECT      C13    4 C12  N14  C15  C20
CONECT      N14    3 C13  H16  H17
CONECT      C15    4 C13  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H18
CONECT      C17    4 C16  C18  H22  H31
CONECT      C18    4 C17  N19  H23  H24
CONECT      N19    3 C18  H25  H26
CONECT      C20    3 C13  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  H28
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 O05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 N10
CONECT      H12    1 N10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 N14
CONECT      H17    1 N14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 N19
CONECT      H26    1 N19
CONECT      H28    1 O22
CONECT      H3     1 C06
CONECT      H29    1 C07
CONECT      H13    1 C11
CONECT      H30    1 C12
CONECT      H18    1 C16
CONECT      H31    1 C17
END   
HET    3VN             52
HETSYN     3VN bis-Lysine
HETNAM     3VN (2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic ac
HETNAM   2 3VN id
FORMUL      3VN    C14 H30 N4 O4

RESIDUE   3VO     33
CONECT      C4     3 C7   C8   C5
CONECT      N2     3 C11  H1   H2
CONECT      C7     3 C4   C12  F1
CONECT      C6     3 C13  C5   H3
CONECT      C9     4 C8   C2   C10  H4
CONECT      C13    3 C6   C12  F2
CONECT      C8     4 C4   C9   C3   N1
CONECT      O1     2 C1   C3
CONECT      C1     4 O1   C2   H5   H6
CONECT      C2     4 C9   C1   H7   H8
CONECT      C3     4 C8   O1   H9   H10
CONECT      C5     3 C4   C6   H11
CONECT      C10    4 C9   S1   H12  H13
CONECT      S1     2 C10  C11
CONECT      C11    3 N2   S1   N1
CONECT      N1     2 C8   C11
CONECT      C12    3 C7   C13  H14
CONECT      F1     1 C7
CONECT      F2     1 C13
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C5
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
END   
HET    3VO             33
HETNAM     3VO (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahyd
HETNAM   2 3VO ropyrano[3,4-d][1,3]thiazin-2-amine
FORMUL      3VO    C13 H14 F2 N2 O1 S1

RESIDUE   3VP     36
CONECT      C4     3 C3   C5   F2
CONECT      N2     3 C13  H12  H13
CONECT      C7     4 C8   C3   C11  N1
CONECT      C6     3 C1   C5   F1
CONECT      C9     4 O1   C10  C14  H1
CONECT      C13    3 N2   S1   N1
CONECT      C8     4 C7   O1   H6   H7
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C5     3 C4   C6   H5
CONECT      F1     1 C6
CONECT      F2     1 C4
CONECT      O1     2 C9   C8
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    4 C7   C10  C12  H2
CONECT      C12    4 C11  S1   H10  H11
CONECT      S1     2 C13  C12
CONECT      N1     2 C7   C13
CONECT      C14    4 C9   F3   H14  H15
CONECT      F3     1 C14
CONECT      H12    1 N2
CONECT      H13    1 N2
CONECT      H1     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H2     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
END   
HET    3VP             36
HETNAM     3VP (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4
HETNAM   2 3VP ,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
FORMUL      3VP    C14 H15 F3 N2 O1 S1

RESIDUE   3VQ     22
CONECT      CAF    3 CAD  CAL  H1
CONECT      CAD    3 CAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  NAI  H4
CONECT      NAI    2 CAE  CAL
CONECT      CAL    3 CAF  NAI  CAN
CONECT      CAN    3 CAL  SAJ  CAH
CONECT      SAJ    2 CAN  CAM
CONECT      CAH    3 CAN  CAG  H5
CONECT      CAG    3 CAH  CAM  H6
CONECT      CAM    3 SAJ  CAG  CAK
CONECT      CAK    3 CAM  OAB  NAA
CONECT      OAB    1 CAK
CONECT      NAA    3 CAK  H7   H8
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 NAA
CONECT      H8     1 NAA
END   
HET    3VQ             22
HETNAM     3VQ 5-(pyridin-2-yl)thiophene-2-carboxamide
FORMUL      3VQ    C10 H8 N2 O1 S1

RESIDUE   3VR     30
CONECT      CAA    4 NAL  H1   H2   H3
CONECT      NAL    3 CAA  CAI  H4
CONECT      CAI    4 NAL  CAM  H6   H7
CONECT      CAM    3 CAI  CAE  CAD
CONECT      CAE    3 CAM  CAG  H8
CONECT      CAG    3 CAE  CAN  H9
CONECT      CAD    3 CAM  CAF  H10
CONECT      CAF    3 CAD  CAN  H11
CONECT      CAN    3 CAG  CAF  CAJ
CONECT      CAJ    4 CAN  NAO  H12  H13
CONECT      NAO    3 CAJ  NAK  CAH
CONECT      NAK    2 NAO  CAC
CONECT      CAC    3 NAK  CAB  H14
CONECT      CAB    3 CAC  CAH  H15
CONECT      CAH    3 NAO  CAB  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAL
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAD
CONECT      H11    1 CAF
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAC
CONECT      H15    1 CAB
CONECT      H16    1 CAH
END   
HET    3VR             30
HETNAM     3VR N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
FORMUL      3VR    C12 H15 N3

RESIDUE   3VS     23
CONECT      CAF    3 CAD  CAM  H1
CONECT      CAD    3 CAF  CAL  H2
CONECT      CAL    3 CAD  CAK  CAE
CONECT      CAK    3 CAL  OAB  NAA
CONECT      OAB    1 CAK
CONECT      NAA    3 CAK  H3   H4
CONECT      CAE    3 CAL  CAG  H5
CONECT      CAG    3 CAE  CAM  H6
CONECT      CAM    3 CAF  CAG  NAN
CONECT      NAN    3 CAM  CAH  CAI
CONECT      CAH    3 NAN  CAC  H7
CONECT      CAC    3 CAH  NAJ  H8
CONECT      NAJ    2 CAC  CAI
CONECT      CAI    3 NAN  NAJ  H9
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAC
CONECT      H9     1 CAI
END   
HET    3VS             23
HETNAM     3VS 4-(1H-imidazol-1-yl)benzamide
FORMUL      3VS    C10 H9 N3 O1

RESIDUE   3VT     38
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C10  C4
CONECT      O4     2 B    H2
CONECT      C7     4 C8   C6   H3   H4
CONECT      C8     3 C7   O1   O2
CONECT      C9     4 C4   H5   H6   H7
CONECT      C10    4 C3   H8   H9   H10
CONECT      C11    3 C12  O3   N1
CONECT      C12    3 C11  N    H11
CONECT      C13    3 C14  N    H12
CONECT      C14    3 C13  N1   H13
CONECT      O1     2 C8   H14
CONECT      O2     1 C8
CONECT      C6     4 C7   O    C5   H15
CONECT      O      2 C6   B
CONECT      B      3 O4   O    C
CONECT      C5     3 C6   C    C4
CONECT      C      3 C1   B    C5
CONECT      C4     3 C3   C9   C5
CONECT      O3     2 C2   C11
CONECT      N1     2 C11  C14
CONECT      N      2 C12  C13
CONECT      H1     1 C1
CONECT      H2     1 O4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 O1
CONECT      H15    1 C6
END   
HET    3VT             38
HETNAM     3VT [(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-di
HETNAM   2 3VT hydro-2,1-benzoxaborol-3-yl]acetic acid
FORMUL      3VT    C15 H15 B1 N2 O5

RESIDUE   3VU     37
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C10  C4
CONECT      O4     2 B    H2
CONECT      C7     4 C8   C6   H3   H4
CONECT      C8     3 C7   O1   O2
CONECT      C9     4 C4   H5   H6   H7
CONECT      C10    4 C3   H8   H9   H10
CONECT      C11    3 O3   S    N
CONECT      C12    3 N1   N    N2
CONECT      O1     2 C8   H11
CONECT      O2     1 C8
CONECT      C6     4 C7   O    C5   H12
CONECT      O      2 C6   B
CONECT      B      3 O4   O    C
CONECT      C5     3 C6   C    C4
CONECT      C      3 C1   B    C5
CONECT      C4     3 C3   C9   C5
CONECT      O3     2 C2   C11
CONECT      S      2 C11  N1
CONECT      N1     2 C12  S
CONECT      N      2 C11  C12
CONECT      N2     3 C12  H13  H14
CONECT      H1     1 C1
CONECT      H2     1 O4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 O1
CONECT      H12    1 C6
CONECT      H13    1 N2
CONECT      H14    1 N2
END   
HET    3VU             37
HETNAM     3VU {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-
HETNAM   2 3VU 4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic a
HETNAM   3 3VU cid
FORMUL      3VU    C13 H14 B1 N3 O5 S1

RESIDUE   3VV    135
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C12  C14  H2   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C21    4 C22  S20  H8   H9
CONECT      C22    4 C21  N23  H10  H11
CONECT      C24    3 C26  N23  O25
CONECT      C26    4 C24  C27  H12  H13
CONECT      P38    4 O37  O39  O40  O41
CONECT      P42    4 O41  O43  O44  O45
CONECT      P54    4 O53  O55  O56  O57
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  H17  H18
CONECT      C03    4 C02  C04  H19  H20
CONECT      C04    4 C03  C05  H21  H22
CONECT      C05    4 C04  C06  H23  H24
CONECT      C06    4 C05  C07  H25  H26
CONECT      C07    4 C06  C08  H27  H28
CONECT      C08    4 C07  C09  H29  H30
CONECT      C09    3 C10  C08  H31
CONECT      C11    4 C10  C12  H32  H33
CONECT      C12    4 C13  C11  H34  H35
CONECT      C14    4 C13  C15  H36  H37
CONECT      C16    4 C15  C17  H38  H39
CONECT      C18    3 C17  O19  S20
CONECT      O19    1 C18
CONECT      S20    2 C21  C18
CONECT      N23    3 C22  C24  H40
CONECT      O25    1 C24
CONECT      C27    4 C26  N28  H41  H42
CONECT      N28    3 C27  C29  H43
CONECT      C29    3 N28  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  O32  C33  H44
CONECT      O32    2 C31  H45
CONECT      C33    4 C31  C34  C35  C36
CONECT      C34    4 C33  H46  H47  H48
CONECT      C35    4 C33  H49  H50  H51
CONECT      C36    4 C33  O37  H52  H53
CONECT      O37    2 P38  C36
CONECT      O39    2 P38  H54
CONECT      O40    1 P38
CONECT      O41    2 P38  P42
CONECT      O43    2 P42  H55
CONECT      O44    1 P42
CONECT      O45    2 P42  C46
CONECT      C46    4 O45  C47  H56  H57
CONECT      C47    4 C46  O48  C52  H58
CONECT      O48    2 C47  C49
CONECT      C49    4 O48  C50  N58  H59
CONECT      C50    4 C49  O51  C52  H60
CONECT      O51    2 C50  H61
CONECT      C52    4 C47  C50  O53  H62
CONECT      O53    2 P54  C52
CONECT      O55    2 P54  H63
CONECT      O56    1 P54
CONECT      O57    2 P54  H64
CONECT      N58    3 C49  C59  C67
CONECT      C59    3 N58  N60  H65
CONECT      N60    2 C59  C61
CONECT      C61    3 N60  C62  C67
CONECT      C62    3 C61  N63  N64
CONECT      N63    3 C62  H66  H67
CONECT      N64    2 C62  C65
CONECT      C65    3 N64  N66  H68
CONECT      N66    2 C65  C67
CONECT      C67    3 N58  C61  N66
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C05
CONECT      H24    1 C05
CONECT      H25    1 C06
CONECT      H26    1 C06
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C14
CONECT      H37    1 C14
CONECT      H38    1 C16
CONECT      H39    1 C16
CONECT      H40    1 N23
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 N28
CONECT      H44    1 C31
CONECT      H45    1 O32
CONECT      H46    1 C34
CONECT      H47    1 C34
CONECT      H48    1 C34
CONECT      H49    1 C35
CONECT      H50    1 C35
CONECT      H51    1 C35
CONECT      H52    1 C36
CONECT      H53    1 C36
xxCONECT      H54    1 O39
xxCONECT      H55    1 O43
CONECT      H56    1 C46
CONECT      H57    1 C46
CONECT      H58    1 C47
CONECT      H59    1 C49
CONECT      H60    1 C50
CONECT      H61    1 O51
CONECT      H62    1 C52
xxCONECT      H63    1 O55
xxCONECT      H64    1 O57
CONECT      H65    1 C59
CONECT      H66    1 N63
CONECT      H67    1 N63
CONECT      H68    1 C65
END   
HET    3VV            135
HETSYN     3VV oleoyl-CoA
HETNAM     3VV S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl
HETNAM   2 3VV )-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9
HETNAM   3 3VV -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-
HETNAM   4 3VV trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta
HETNAM   5 3VV decan-17-yl} (9Z)-octadec-9-enethioate (non-preferred n
HETNAM   6 3VV ame)
FORMUL      3VV    C39 H68 N7 O17 P3 S1

RESIDUE   3VW     29
CONECT      CAI    4 CAG  CAN  H1   H2
CONECT      CAG    4 CAI  NAK  H3   H4
CONECT      NAK    3 CAG  CAH  H5
CONECT      CAH    4 NAK  CAJ  H7   H8
CONECT      CAJ    4 CAH  CAN  H9   H10
CONECT      CAN    4 CAI  CAJ  CAL  H11
CONECT      CAL    3 CAN  OAA  CAM
CONECT      OAA    1 CAL
CONECT      CAM    3 CAL  CAE  CAF
CONECT      CAE    3 CAM  CAC  H12
CONECT      CAC    3 CAE  CAB  H13
CONECT      CAB    3 CAC  CAD  H14
CONECT      CAD    3 CAB  CAF  H15
CONECT      CAF    3 CAM  CAD  H16
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 NAK
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAN
CONECT      H12    1 CAE
CONECT      H13    1 CAC
CONECT      H14    1 CAB
CONECT      H15    1 CAD
CONECT      H16    1 CAF
END   
HET    3VW             29
HETNAM     3VW phenyl(piperidin-4-yl)methanone
FORMUL      3VW    C12 H15 N1 O1

RESIDUE   3VX     23
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAA  OAB  NAI
CONECT      OAB    1 CAJ
CONECT      NAI    3 CAJ  CAL  H4
CONECT      CAL    3 NAI  CAF  CAD
CONECT      CAF    3 CAL  CAM  H5
CONECT      CAM    3 CAF  CAH  CAN
CONECT      CAH    3 CAM  CAG  H6
CONECT      CAG    3 CAH  CAK  H7
CONECT      CAK    3 CAG  OAC  CAN
CONECT      OAC    1 CAK
CONECT      CAN    3 CAM  CAK  CAE
CONECT      CAE    3 CAN  CAD  H8
CONECT      CAD    3 CAL  CAE  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAI
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAG
CONECT      H8     1 CAE
CONECT      H9     1 CAD
END   
HET    3VX             23
HETNAM     3VX N-(1-oxo-1H-inden-5-yl)acetamide
FORMUL      3VX    C11 H9 N1 O2

RESIDUE   3VY     25
CONECT      C8     3 C9   N7   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   N7
CONECT      C2     3 C3   C1   H3
CONECT      C9     3 C8   C11  C6
CONECT      C10    4 N7   H4   H5   H6
CONECT      C11    4 C9   C12  H7   H8
CONECT      C12    3 C11  O14  O13
CONECT      C3     3 C4   C2   H9
CONECT      O14    2 C12  H10
CONECT      O13    1 C12
CONECT      C6     3 C5   C9   C1
CONECT      C1     3 C2   C6   H11
CONECT      N7     3 C8   C5   C10
CONECT      H1     1 C8
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C3
CONECT      H10    1 O14
CONECT      H11    1 C1
END   
HET    3VY             25
HETNAM     3VY (1-methyl-1H-indol-3-yl)acetic acid
FORMUL      3VY    C11 H11 N1 O2

RESIDUE   3VZ     58
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C20  C6
CONECT      C14    3 C15  N13  H3
CONECT      C15    3 C2   C14  C58
CONECT      C20    3 C5   C22  C26
CONECT      C22    3 C20  C23  H4
CONECT      C23    3 C22  C24  N35
CONECT      C24    3 C23  C25  H5
CONECT      C25    3 C24  N33  C26
CONECT      O60    1 C59
CONECT      C59    3 O60  O64  C58
CONECT      O64    2 C59  H6
CONECT      C58    4 C15  C59  H7   H8
CONECT      N13    3 C3   C14  C37
CONECT      C37    4 N13  C38  H9   H10
CONECT      C38    3 C37  C41  C45
CONECT      C41    3 C38  C42  H11
CONECT      C42    3 C41  C43  H12
CONECT      C43    3 C42  C52  C44
CONECT      C52    4 C43  C54  C56  H13
CONECT      C54    4 C52  H14  H15  H16
CONECT      C56    4 C52  H17  H18  H19
CONECT      C44    3 C43  C45  H20
CONECT      C45    3 C38  C44  H21
CONECT      C6     3 C1   C5   H22
CONECT      N35    3 C23  H23  H24
CONECT      N33    3 C25  H25  H26
CONECT      C26    3 C20  C25  H27
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 O64
CONECT      H7     1 C58
CONECT      H8     1 C58
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C41
CONECT      H12    1 C42
CONECT      H13    1 C52
CONECT      H14    1 C54
CONECT      H15    1 C54
CONECT      H16    1 C54
CONECT      H17    1 C56
CONECT      H18    1 C56
CONECT      H19    1 C56
CONECT      H20    1 C44
CONECT      H21    1 C45
CONECT      H22    1 C6
CONECT      H23    1 N35
CONECT      H24    1 N35
CONECT      H25    1 N33
CONECT      H26    1 N33
CONECT      H27    1 C26
END   
HET    3VZ             58
HETNAM     3VZ {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-ind
HETNAM   2 3VZ ol-3-yl}acetic acid
FORMUL      3VZ    C26 H27 N3 O2

RESIDUE   3W1     27
CONECT      CAH    3 CAL  NAO  H1
CONECT      CAL    3 CAH  CL1  CAG
CONECT      CL1    1 CAL
CONECT      CAG    3 CAL  NAK  H2
CONECT      NAK    2 CAG  NAO
CONECT      NAO    3 CAH  NAK  CAJ
CONECT      CAJ    4 NAO  CAN  H3   H4
CONECT      CAN    3 CAJ  CAE  CAF
CONECT      CAE    3 CAN  CAC  H5
CONECT      CAC    3 CAE  CAM  H6
CONECT      CAM    3 CAC  CAI  CAD
CONECT      CAI    4 CAM  NAA  H7   H8
CONECT      NAA    3 CAI  H9   H10
CONECT      CAD    3 CAM  CAF  H12
CONECT      CAF    3 CAN  CAD  H13
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAE
CONECT      H6     1 CAC
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 NAA
CONECT      H10    1 NAA
CONECT      H12    1 CAD
CONECT      H13    1 CAF
END   
HET    3W1             27
HETNAM     3W1 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanami
HETNAM   2 3W1 ne
FORMUL      3W1    C11 H12 Cl1 N3

RESIDUE   3W2     55
CONECT      C6     4 C1   C5   H1   H2
CONECT      C9     3 C8   O10  C23
CONECT      C8     4 C9   C1   H3   H4
CONECT      C18    3 C19  C14  C17
CONECT      C16    3 C12  C15  H5
CONECT      C19    3 C18  N20  H6
CONECT      C26    3 C22  N25  H7
CONECT      C1     4 C6   C8   C2   O7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   N4   H10  H11
CONECT      N4     3 C3   C5   C11
CONECT      C5     4 C6   N4   H12  H13
CONECT      O7     2 C1   C22
CONECT      O10    1 C9
CONECT      C11    3 N4   C12  O13
CONECT      C12    3 C16  C11  C14
CONECT      O13    1 C11
CONECT      C14    3 C18  C12  H14
CONECT      C15    3 C16  C17  H15
CONECT      C17    3 C18  C15  N21
CONECT      N20    3 C19  N21  H16
CONECT      N21    2 C17  N20
CONECT      C22    3 C26  O7   C23
CONECT      C23    3 C9   C22  N24
CONECT      N24    2 C23  N25
CONECT      N25    3 C26  N24  C27
CONECT      C27    4 N25  C28  C29  C30
CONECT      C28    4 C27  H17  H18  H19
CONECT      C29    4 C27  H20  H21  H22
CONECT      C30    4 C27  H23  H24  H25
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C26
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N20
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
END   
HET    3W2             55
HETNAM     3W2 2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[pip
HETNAM   2 3W2 eridine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
FORMUL      3W2    C22 H25 N5 O3

RESIDUE   3W3     25
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  SAG  CAF
CONECT      SAG    4 CAA  OAL  OAM  NAN
CONECT      OAL    1 SAG
CONECT      OAM    1 SAG
CONECT      NAN    3 SAG  HAO  HAN
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAC  CAE  OAH
CONECT      OAH    2 CAD  CAI
CONECT      CAI    4 OAH  CAJ  HAI  HAJ
CONECT      CAJ    3 CAI  CAK  H1
CONECT      CAK    3 CAJ  HAL  H2
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAO    1 NAN
CONECT      HAN    1 NAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAI
CONECT      H1     1 CAJ
CONECT      HAL    1 CAK
CONECT      H2     1 CAK
END   
HET    3W3             25
HETSYN     3W3 4-(prop-2-en-1-yloxy)benzenesulfonamide
HETNAM     3W3 4-(allyloxy)benzenesulfonamide
FORMUL      3W3    C9 H11 N1 O3 S1

RESIDUE   3W4     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  C13  O1
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  C11  C15
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N1   C14 H151 H152
CONECT      O1     2 C9   HA
CONECT      O2     2 C3   C16
CONECT      C16    3 O2   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O3   N2
CONECT      O3     1 C22
CONECT      N2     3 C22  C23  HB
CONECT      C23    4 N2   C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  S1  H261 H262
CONECT      S1     4 C26  O4   O5   C27
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C27    4 C23  S1  H271 H272
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HA     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HB     1 N2
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    3W4             65
HETNAM     3W4 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{
HETNAM   2 3W4 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe
HETNAM   3 3W4 noxy)benzamide
FORMUL      3W4    C27 H30 N2 O5 S1

RESIDUE   3W5     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  C13  O1
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  C11  C15
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N1   C14 H151 H152
CONECT      O1     2 C9   HA
CONECT      O2     2 C3   C16
CONECT      C16    3 O2   C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  C22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C22    3 C19  O3   N2
CONECT      O3     1 C22
CONECT      N2     3 C22  C23  HB
CONECT      C23    4 N2   C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  S1  H261 H262
CONECT      S1     4 C26  O5   O4   C27
CONECT      O5     1 S1
CONECT      O4     1 S1
CONECT      C27    4 C23  S1  H271 H272
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HA     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HB     1 N2
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    3W5             65
HETNAM     3W5 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{
HETNAM   2 3W5 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe
HETNAM   3 3W5 noxy)benzamide
FORMUL      3W5    C27 H30 N2 O5 S1

RESIDUE   3W6     27
CONECT      CAN    4 CAM  HAQ  HAP  HAR
CONECT      CAM    4 CAN  CAL  HAN  HAO
CONECT      CAL    4 CAM  OAH  HAL  HAM
CONECT      OAH    2 CAL  CAD
CONECT      CAD    3 OAH  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  SAG  CAF
CONECT      SAG    4 CAA  OAI  OAJ  NAK
CONECT      OAI    1 SAG
CONECT      OAJ    1 SAG
CONECT      NAK    3 SAG  HAS  HAK
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT      HAQ    1 CAN
CONECT      HAP    1 CAN
CONECT      HAR    1 CAN
CONECT      HAN    1 CAM
CONECT      HAO    1 CAM
CONECT      HAL    1 CAL
CONECT      HAM    1 CAL
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAS    1 NAK
CONECT      HAK    1 NAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    3W6             27
HETNAM     3W6 4-propoxybenzenesulfonamide
FORMUL      3W6    C9 H13 N1 O3 S1

RESIDUE   3W7     54
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C6   N23  H4
CONECT      C5     3 C8   N24  H5
CONECT      C6     3 C3   C4   C9
CONECT      C7     3 C1   C3   C12
CONECT      C8     3 C5   C10  C13
CONECT      C9     3 C2   C6   N25
CONECT      C10    3 C8   C11  N26
CONECT      C11    3 C10  C14  O28
CONECT      C12    3 C7   N27  O29
CONECT      C13    4 C8   C19  H6   H7
CONECT      C14    4 C11  C19  H8   H9
CONECT      C15    4 C17  C19  H10  H11
CONECT      C16    4 C18  C19  H12  H13
CONECT      C17    4 C15  N27  H14  H15
CONECT      C18    4 C16  N27  H16  H17
CONECT      C19    4 C13  C14  C15  C16
CONECT      C20    4 C22  H18  H19  H20
CONECT      C21    4 C22  H21  H22  H23
CONECT      C22    4 C20  C21  N26  H24
CONECT      N23    3 C4   N25  H25
CONECT      N24    2 C5   N26
CONECT      N25    2 C9   N23
CONECT      N26    3 C10  C22  N24
CONECT      N27    3 C12  C17  C18
CONECT      O28    1 C11
CONECT      O29    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 N23
END   
HET    3W7             54
HETNAM     3W7 1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydr
HETNAM   2 3W7 ospiro[indazole-5,4'-piperidin]-7(6H)-one
FORMUL      3W7    C22 H25 N5 O2

RESIDUE   3W8     24
CONECT      CAM    4 CAL  HAN  HAO  HAP
CONECT      CAL    4 CAM  OAH  HAL  HAM
CONECT      OAH    2 CAL  CAD
CONECT      CAD    3 OAH  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  SAG  CAF
CONECT      SAG    4 CAA  OAI  OAJ  NAK
CONECT      OAI    1 SAG
CONECT      OAJ    1 SAG
CONECT      NAK    3 SAG  HAQ  HAK
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT      HAN    1 CAM
CONECT      HAO    1 CAM
CONECT      HAP    1 CAM
CONECT      HAL    1 CAL
CONECT      HAM    1 CAL
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAQ    1 NAK
CONECT      HAK    1 NAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    3W8             24
HETNAM     3W8 4-ethoxybenzenesulfonamide
FORMUL      3W8    C8 H11 N1 O3 S1

RESIDUE   3W9     28
CONECT      C13    3 O01  C12  H1
CONECT      O01    1 C13
CONECT      C12    3 C13  C10  C11
CONECT      C10    3 C12  C08  H2
CONECT      C08    3 C10  C05  H3
CONECT      C05    3 C08  C09  N02
CONECT      C09    3 C05  C11  H4
CONECT      C11    3 C12  C09  H5
CONECT      N02    3 C05  C04  C03
CONECT      C04    4 N02  C07  H6   H7
CONECT      C07    4 C04  H8   H9   H10
CONECT      C03    4 N02  C06  H11  H12
CONECT      C06    4 C03  H13  H14  H15
CONECT      H1     1 C13
CONECT      H2     1 C10
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C06
END   
HET    3W9             28
HETNAM     3W9 4-(diethylamino)benzaldehyde
FORMUL      3W9    C11 H15 N1 O1

RESIDUE   3WA     18
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N6   N5
CONECT      C3     3 C1   C7   O8
CONECT      N6     2 C2   C12
CONECT      C7     3 C3   C11  H1
CONECT      C11    3 C7   N5   H2
CONECT      C12    3 N6   N9   H3
CONECT      C4     3 C1   N9   N10
CONECT      N5     3 C2   C11  H4
CONECT      O8     1 C3
CONECT      N9     2 C12  C4
CONECT      N10    3 C4   H5   H6
CONECT      H1     1 C7
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 N5
CONECT      H5     1 N10
CONECT      H6     1 N10
END   
HET    3WA             18
HETNAM     3WA 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one
FORMUL      3WA    C7 H6 N4 O1

RESIDUE   3WB     79
CONECT      C37    3 C38  N11  H37
CONECT      C38    3 C37  N12  H38
CONECT      N11    2 C37  C35
CONECT      C35    3 N11  C36  C34
CONECT      C36    3 C35  C29  N12
CONECT      C29    3 C36  C32  N9
CONECT      N12    3 C38  C36  RU
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C29  C33  N10
CONECT      N10    2 C32  C31
CONECT      C31    3 N10  C30  H31
CONECT      C30    3 C31  N9   H30
CONECT      N9     3 C29  C30  RU
CONECT      N1     3 RU   C12  C10
CONECT      C12    3 N1   C11  H12
CONECT      C11    3 C12  C9   H11
CONECT      C9     3 C11  C8   H9
CONECT      N8     3 RU   C28  C26
CONECT      C28    3 N8   C27  H28
CONECT      C27    3 C28  N7   H27
CONECT      N7     2 C27  C25
CONECT      C26    3 N8   C25  C19
CONECT      C25    3 N7   C26  C24
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  N6   C19
CONECT      N6     2 C22  C21
CONECT      C21    3 N6   C20  H21
CONECT      C20    3 C21  N5   H20
CONECT      C19    3 C26  C22  N5
CONECT      N5     3 RU   C20  C19
CONECT      N2     3 RU   C1   C2
CONECT      C1     3 N2   C10  C5
CONECT      C10    3 N1   C1   C8
CONECT      C8     3 C9   C10  C7
CONECT      C2     3 N2   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   C7   N3
CONECT      C7     3 C8   C6   N4
CONECT      N4     2 C7   C13
CONECT      N3     2 C6   C15
CONECT      C15    3 N3   C13  C16
CONECT      C13    3 N4   C15  C14
CONECT      C16    3 C15  C17  C40
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C14  C39
CONECT      C14    3 C13  C18  H14
CONECT      C39    4 C18 H392  H39 H391
CONECT      C40    4 C16  H40 H402 H401
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT     H392    1 C39
CONECT      H39    1 C39
CONECT     H391    1 C39
CONECT      H40    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
END   
HET    3WB             79
HETNAM     3WB (10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2
HETNAM   2 3WB ~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~
HETNAM   3 3WB ,N~10~)]ruthenium
FORMUL      3WB    C40 H26 N12 Ru1

RESIDUE   3WC     34
CONECT      C4     3 C5   C11  H4
CONECT      C5     3 C4   C6   C2
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C8     4 C10  N10 H81C H82C
CONECT      C10    4 C8   N12 H101 H102
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C15 H131 H132
CONECT      C15    4 C13  N10 H151 H152
CONECT      C11    3 C4   N10  N11
CONECT      C20    3 C2   C28  H20
CONECT      C22    3 C24  N11  C2
CONECT      N10    3 C8   C15  C11
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      N11    2 C11  C22
CONECT      C2     3 C5   C20  C22
CONECT      C28    3 C20  C26  H28
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    3WC             34
HETNAM     3WC 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE
FORMUL      3WC    C14 H17 N3

RESIDUE   3WD    114
CONECT      N5     3 C26  H45  H46
CONECT      C26    4 N5   C15  C27  C28
CONECT      C15    3 C26  O6   N4
CONECT      O6     1 C15
CONECT      C27    4 C26  H48  H49  H50
CONECT      C28    4 C26  H51  H52  H53
CONECT      N4     3 C15  C14  H19
CONECT      C14    4 N4   C13  C20  H18
CONECT      C13    3 C14  O5   N3
CONECT      O5     1 C13
CONECT      C20    4 C14  C21  C22  H29
CONECT      C21    4 C20  H30  H31  H32
CONECT      C22    4 C20  H33  H34  H35
CONECT      N3     3 C13  C12  C23
CONECT      C11    4 C12  C10  O3   H16
CONECT      C16    4 C12  C17  C19  H20
CONECT      C12    4 N3   C11  C16  H17
CONECT      C10    4 C11  C5   H14  H15
CONECT      C5     3 C10  O4   N1
CONECT      O3     2 C11  C24
CONECT      O4     1 C5
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  H23  H24  H25
CONECT      C19    4 C16  H26  H27  H28
CONECT      C23    4 N3   H36  H37  H38
CONECT      C24    4 O3   H39  H40  H41
CONECT      C3     4 C2   C4   H7   H8
CONECT      C9     4 C7   H11  H12  H13
CONECT      C7     4 C9   C8   C6   H9
CONECT      C25    4 O1   H42  H43  H44
CONECT      C8     3 C7   O2   N2
CONECT      N1     3 C5   C1   C4
CONECT      C1     4 N1   C2   C6   H6
CONECT      C2     4 C3   C1   H2   H3
CONECT      C4     4 C3   N1   H4   H5
CONECT      C6     4 C7   C1   O1   H1
CONECT      O1     2 C25  C6
CONECT      O2     1 C8
CONECT      N6     2 C32  C39
CONECT      N2     3 C8   C29  H10
CONECT      C29    4 N2   C30  C32  H54
CONECT      C30    4 C29  C31  H55  H56
CONECT      C31    3 C30  C33  C37
CONECT      C32    3 N6   C29  S1
CONECT      C33    3 C31  C34  H57
CONECT      C34    3 C33  C35  H58
CONECT      C35    3 C34  C36  H59
CONECT      C36    3 C35  C37  H60
CONECT      C37    3 C31  C36  H61
CONECT      S1     2 C32  C38
CONECT      C38    3 S1   C39  H62
CONECT      C39    3 N6   C38  H63
CONECT      H45    1 N5
CONECT      H46    1 N5
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C27
CONECT      H51    1 C28
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H19    1 N4
CONECT      H18    1 C14
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H16    1 C11
CONECT      H20    1 C16
CONECT      H17    1 C12
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C24
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H9     1 C7
CONECT      H42    1 C25
CONECT      H43    1 C25
CONECT      H44    1 C25
CONECT      H6     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H1     1 C6
CONECT      H10    1 N2
CONECT      H54    1 C29
CONECT      H55    1 C30
CONECT      H56    1 C30
CONECT      H57    1 C33
CONECT      H58    1 C34
CONECT      H59    1 C35
CONECT      H60    1 C36
CONECT      H61    1 C37
CONECT      H62    1 C38
CONECT      H63    1 C39
END   
HET    3WD            114
HETNAM     3WD 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1
HETNAM   2 3WD R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3
HETNAM   3 3WD -thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-met
HETNAM   4 3WD hyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
FORMUL      3WD    C39 H62 N6 O6 S1

RESIDUE   3WE     36
CONECT      BR1    1 C7
CONECT      C7     3 BR1  C8   C4
CONECT      C8     3 C7   N14  C11
CONECT      N14    3 C8   C5   C20
CONECT      C5     3 N14  C4   C6
CONECT      C4     3 C7   C5   C3
CONECT      C3     3 C4   C2   H1
CONECT      C6     3 C5   C1   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C20    4 N14  N19  C16  H5
CONECT      N19    3 C20  C18  H6
CONECT      C18    3 N19  N22  N17
CONECT      N22    2 C18  H9
CONECT      N17    3 C18  C16  H12
CONECT      C16    4 C20  N17  C10  N12
CONECT      C10    4 C16  C23  H14  H15
CONECT      C23    4 C10  C13  H16  H17
CONECT      C13    4 C23  N12  H18  H19
CONECT      N12    3 C16  C13  C11
CONECT      C11    3 C8   N12  O21
CONECT      O21    1 C11
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C20
CONECT      H6     1 N19
CONECT      H9     1 N22
CONECT      H12    1 N17
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C13
CONECT      H19    1 C13
END   
HET    3WE             36
HETNAM     3WE (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4
HETNAM   2 3WE H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a
HETNAM   3 3WE ]indol-8-one
FORMUL      3WE    C15 H14 Br1 N5 O1

RESIDUE   3WF     46
CONECT      CAB    4 CAV  H1   H2   H3
CONECT      CAV    4 CAB  CAN  CAT  CAU
CONECT      CAN    4 CAV  CAK  H4   H5
CONECT      CAK    4 CAN  CAR  H6   H7
CONECT      CAR    4 CAK  CAQ  CAS  H8
CONECT      CAQ    3 CAR  CAG  CAP
CONECT      CAG    3 CAQ  CAF  H9
CONECT      CAF    3 CAG  CAO  H10
CONECT      CAO    3 CAF  OAC  CAH
CONECT      OAC    2 CAO  H11
CONECT      CAH    3 CAO  CAP  H12
CONECT      CAP    3 CAQ  CAH  CAI
CONECT      CAI    4 CAP  CAJ  H13  H14
CONECT      CAJ    4 CAI  CAS  H15  H16
CONECT      CAS    4 CAR  CAJ  CAT  H17
CONECT      CAT    4 CAV  CAS  CAL  H18
CONECT      CAL    4 CAT  CAM  H19  H20
CONECT      CAM    4 CAL  CAU  H21  H22
CONECT      CAU    4 CAV  CAM  OAD  CAE
CONECT      OAD    2 CAU  H23
CONECT      CAE    2 CAU  CAA
CONECT      CAA    2 CAE  H24
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAR
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 OAC
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAS
CONECT      H18    1 CAT
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 OAD
CONECT      H24    1 CAA
END   
HET    3WF             46
HETNAM     3WF Ethinyl estradiol
FORMUL      3WF    C20 H24 O2

RESIDUE   3WG     24
CONECT      C10    4 C12  C11  C15  H1
CONECT      C12    4 C10  C14  C18  CL1
CONECT      C11    4 C10  C13  C16  H2
CONECT      C14    4 C12  C13  CL3  CL4
CONECT      C13    4 C11  C14  C19  CL2
CONECT      C15    4 C10  C17  CL5  H3
CONECT      C16    4 C11  C17  CL6  H4
CONECT      C17    4 C15  C16  CL7  H5
CONECT      C18    3 C12  C19  CL8
CONECT      C19    3 C13  C18  CL9
CONECT      CL1    1 C12
CONECT      CL2    1 C13
CONECT      CL3    1 C14
CONECT      CL4    1 C14
CONECT      CL5    1 C15
CONECT      CL6    1 C16
CONECT      CL7    1 C17
CONECT      CL8    1 C18
CONECT      CL9    1 C19
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C17
END   
HET    3WG             24
HETNAM     3WG Trans-nonachlor
FORMUL      3WG    C10 H5 Cl9

RESIDUE   3WH     51
CONECT      C11    4 C10  N06  H1   H2
CONECT      C10    4 C11  C09  H3   H4
CONECT      C13    3 N12  N14  N19
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C01  N03  H8   H9
CONECT      N03    3 C02  C04  H10
CONECT      C04    3 N03  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C11  C04  C07
CONECT      C07    4 N06  C08  H11  H12
CONECT      C08    4 C07  C09  H13  H14
CONECT      C09    4 C10  C08  N12  H15
CONECT      N12    3 C13  C09  H16
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  I17  C18
CONECT      I17    1 C16
CONECT      C18    3 C16  N19  H17
CONECT      N19    2 C13  C18
CONECT      C20    3 C15  C21  C24
CONECT      C21    3 C20  N22  H18
CONECT      N22    3 C21  C23  H19
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C20  C23  C25
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C23  C27  H23
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 N03
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 N12
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 N22
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
END   
HET    3WH             51
HETNAM     3WH N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amin
HETNAM   2 3WH o}piperidine-1-carboxamide
FORMUL      3WH    C20 H23 I1 N6 O1

RESIDUE   3WJ     30
CONECT      C2     3 N6   N1   C5
CONECT      C3     3 C7   C8   N1
CONECT      N6     2 C2   C12
CONECT      C7     3 C3   C13  H1
CONECT      C8     3 C3   C14  H2
CONECT      C9     3 C10  C4   H3
CONECT      C10    3 C9   C5   O15
CONECT      C11    3 C5   N16  N17
CONECT      C12    3 N6   N16  H4
CONECT      C13    3 C7   C18  H5
CONECT      C14    3 C8   C18  H6
CONECT      N1     3 C2   C3   C4
CONECT      C4     3 C9   N1   H7
CONECT      C5     3 C2   C10  C11
CONECT      O15    1 C10
CONECT      N16    2 C11  C12
CONECT      N17    3 C11  H8   H9
CONECT      C18    3 C13  C14  N19
CONECT      N19    3 C18  H10  H11
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C4
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H10    1 N19
CONECT      H11    1 N19
END   
HET    3WJ             30
HETNAM     3WJ 4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-o
HETNAM   2 3WJ ne
FORMUL      3WJ    C13 H11 N5 O1

RESIDUE   3WK     30
CONECT      C1     4 C2   C4   H1   H2
CONECT      C2     3 C1   N3   H3
CONECT      C8     3 N7   N9   H4
CONECT      C10    3 C5   N9   N12
CONECT      C13    3 C14  N12  C18
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  N19
CONECT      N3     2 C2   C6
CONECT      C4     3 C1   C5   O11
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 N3   C5   N7
CONECT      N7     2 C8   C6
CONECT      N9     2 C8   C10
CONECT      O11    1 C4
CONECT      N12    3 C10  C13  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C13  C17  H9
CONECT      N19    3 C16  H10  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 N12
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 N19
CONECT      H11    1 N19
END   
HET    3WK             30
HETNAM     3WK 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-on
HETNAM   2 3WK e
FORMUL      3WK    C13 H11 N5 O1

RESIDUE   3WL     30
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     3 C7   O1   C3
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   O    C9
CONECT      C10    3 C9   C11  O4
CONECT      C13    3 C14  C12  H4
CONECT      O      1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C13  C9   O1
CONECT      C12    3 C13  O2   C11
CONECT      O2     2 C12  H5
CONECT      C11    3 C10  C12  O3
CONECT      O3     2 C11  H6
CONECT      O4     2 C10  H7
CONECT      O1     2 C6   C14
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   C    H9
CONECT      C      3 C5   C1   H10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 O2
CONECT      H6     1 O3
CONECT      H7     1 O4
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C
END   
HET    3WL             30
HETSYN     3WL Baicalein
HETNAM     3WL 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
FORMUL      3WL    C15 H10 O5

RESIDUE   3WM    120
CONECT      CBF    4 CBE  H1   H2   H3
CONECT      CBE    4 CBF  CBD  H4   H5
CONECT      CBD    4 CBE  CBC  H6   H7
CONECT      CBC    4 CBD  CBB  H8   H9
CONECT      CBB    4 CBC  CBA  H10  H11
CONECT      CBA    4 CBB  CAZ  H12  H13
CONECT      CAZ    4 CBA  CAY  H14  H15
CONECT      CAY    4 CAZ  CAX  H16  H17
CONECT      CAX    4 CAY  CAW  H18  H19
CONECT      CAW    3 CAX  CAV  H20
CONECT      CAV    3 CAW  CAU  H21
CONECT      CAU    4 CAV  CAT  H22  H23
CONECT      CAT    4 CAU  CAS  H24  H25
CONECT      CAS    4 CAT  CAR  H26  H27
CONECT      CAR    4 CAS  CAQ  H28  H29
CONECT      CAQ    4 CAR  CAP  H30  H31
CONECT      CAP    4 CAQ  CAO  H32  H33
CONECT      CAO    4 CAP  OAD  OAN  H34
CONECT      OAD    2 CAO  H35
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  CAL  CBI  H36
CONECT      CAL    4 CAM  OAK  H37  H38
CONECT      OAK    2 CAL  H39
CONECT      CBI    4 CAM  OBJ  H40  H41
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  OCC  CBL  H42
CONECT      OCC    2 CBK  H43
CONECT      CBL    4 CBK  CBM  H44  H45
CONECT      CBM    4 CBL  CBN  H46  H47
CONECT      CBN    4 CBM  CBO  H48  H49
CONECT      CBO    4 CBN  CBP  H50  H51
CONECT      CBP    4 CBO  CBQ  H52  H53
CONECT      CBQ    4 CBP  CBR  H54  H55
CONECT      CBR    3 CBQ  CBS  H56
CONECT      CBS    3 CBR  CBT  H57
CONECT      CBT    4 CBS  CBU  H58  H59
CONECT      CBU    4 CBT  CBV  H60  H61
CONECT      CBV    4 CBU  CBW  H62  H63
CONECT      CBW    4 CBV  CBX  H64  H65
CONECT      CBX    4 CBW  CBY  H66  H67
CONECT      CBY    4 CBX  CBZ  H68  H69
CONECT      CBZ    4 CBY  CCA  H70  H71
CONECT      CCA    4 CBZ  CCB  H72  H73
CONECT      CCB    4 CCA  H74  H75  H76
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBF
CONECT      H4     1 CBE
CONECT      H5     1 CBE
CONECT      H6     1 CBD
CONECT      H7     1 CBD
CONECT      H8     1 CBC
CONECT      H9     1 CBC
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CAY
CONECT      H17    1 CAY
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 CAW
CONECT      H21    1 CAV
CONECT      H22    1 CAU
CONECT      H23    1 CAU
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 CAP
CONECT      H33    1 CAP
CONECT      H34    1 CAO
CONECT      H35    1 OAD
CONECT      H36    1 CAM
CONECT      H37    1 CAL
CONECT      H38    1 CAL
CONECT      H39    1 OAK
CONECT      H40    1 CBI
CONECT      H41    1 CBI
CONECT      H42    1 CBK
CONECT      H43    1 OCC
CONECT      H44    1 CBL
CONECT      H45    1 CBL
CONECT      H46    1 CBM
CONECT      H47    1 CBM
CONECT      H48    1 CBN
CONECT      H49    1 CBN
CONECT      H50    1 CBO
CONECT      H51    1 CBO
CONECT      H52    1 CBP
CONECT      H53    1 CBP
CONECT      H54    1 CBQ
CONECT      H55    1 CBQ
CONECT      H56    1 CBR
CONECT      H57    1 CBS
CONECT      H58    1 CBT
CONECT      H59    1 CBT
CONECT      H60    1 CBU
CONECT      H61    1 CBU
CONECT      H62    1 CBV
CONECT      H63    1 CBV
CONECT      H64    1 CBW
CONECT      H65    1 CBW
CONECT      H66    1 CBX
CONECT      H67    1 CBX
CONECT      H68    1 CBY
CONECT      H69    1 CBY
CONECT      H70    1 CBZ
CONECT      H71    1 CBZ
CONECT      H72    1 CCA
CONECT      H73    1 CCA
CONECT      H74    1 CCB
CONECT      H75    1 CCB
CONECT      H76    1 CCB
END   
HET    3WM            120
HETNAM     3WM (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]b
HETNAM   2 3WM is(oxy)}bisoctadec-8-en-1-ol
FORMUL      3WM    C39 H76 O5

RESIDUE   3WN     30
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H3
CONECT      C8     3 N7   N9   H4
CONECT      C10    3 C5   N9   N12
CONECT      C13    3 C14  N12  C18
CONECT      C14    3 C13  C17  H5
CONECT      C15    3 C16  C17  H6
CONECT      C16    3 C15  C18  H7
CONECT      N3     3 C2   C6   H2
CONECT      C4     3 C1   C5   O11
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 N3   C5   N7
CONECT      N7     2 C8   C6
CONECT      N9     2 C8   C10
CONECT      O11    1 C4
CONECT      N12    3 C10  C13  H8
CONECT      C17    3 C14  C15  N19
CONECT      C18    3 C13  C16  H9
CONECT      N19    3 C17  H10  H11
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 N12
CONECT      H9     1 C18
CONECT      H10    1 N19
CONECT      H11    1 N19
CONECT      H2     1 N3
END   
HET    3WN             30
HETNAM     3WN 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-on
HETNAM   2 3WN e
FORMUL      3WN    C13 H11 N5 O1

RESIDUE   3WO     30
CONECT      C1     4 C2   C4   H1   H2
CONECT      C2     3 C1   N3   H3
CONECT      C8     3 N7   N9   H4
CONECT      C10    3 C5   N9   N12
CONECT      C13    3 C14  N12  C18
CONECT      C14    3 C13  C17  H5
CONECT      C15    3 C16  C17  H6
CONECT      C16    3 C15  C18  H7
CONECT      N3     2 C2   C6
CONECT      C4     3 C1   C5   O11
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 N3   C5   N7
CONECT      N7     2 C8   C6
CONECT      N9     2 C8   C10
CONECT      O11    1 C4
CONECT      N12    3 C10  C13  H8
CONECT      C17    3 C14  C15  N19
CONECT      C18    3 C13  C16  H9
CONECT      N19    3 C17  H10  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 N12
CONECT      H9     1 C18
CONECT      H10    1 N19
CONECT      H11    1 N19
END   
HET    3WO             30
HETNAM     3WO 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-on
HETNAM   2 3WO e
FORMUL      3WO    C13 H11 N5 O1

RESIDUE   3WP     28
CONECT      C4     4 C3   S1   H6   H7
CONECT      N2     3 C5   H9   H8
CONECT      C7     3 C6   C8   H10
CONECT      C6     3 C7   C2   C11
CONECT      C9     3 C8   C10  F2
CONECT      C8     3 C7   C9   H11
CONECT      C1     4 C2   H3   H2   H1
CONECT      C2     4 C6   C1   C3   N1
CONECT      C3     4 C4   C2   H5   H4
CONECT      S1     2 C4   C5
CONECT      C5     3 N2   S1   N1
CONECT      N1     2 C2   C5
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  F1
CONECT      F1     1 C11
CONECT      F2     1 C9
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H9     1 N2
CONECT      H8     1 N2
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H5     1 C3
CONECT      H4     1 C3
CONECT      H12    1 C10
END   
HET    3WP             28
HETNAM     3WP (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3
HETNAM   2 3WP -thiazin-2-amine
FORMUL      3WP    C11 H12 F2 N2 S1

RESIDUE   3WQ     47
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    4 CAA  CAP  H4   H5
CONECT      CAP    4 CAO  OAQ  H6   H7
CONECT      OAQ    2 CAP  CAS
CONECT      CAS    3 OAQ  CAN  CAK
CONECT      CAN    3 CAS  CAX  H8
CONECT      CAX    3 CAN  NAY  CAV
CONECT      CAK    3 CAS  CAL  H9
CONECT      CAL    3 CAK  NAY  H10
CONECT      NAY    3 CAX  CAL  CAU
CONECT      CAU    3 NAY  CAR  CAM
CONECT      CAR    3 CAU  OAD  CAB
CONECT      OAD    1 CAR
CONECT      CAB    4 CAR  H11  H12  H13
CONECT      CAM    3 CAU  CAV  H14
CONECT      CAV    3 CAX  CAM  CAT
CONECT      CAT    3 CAV  CAI  CAW
CONECT      CAI    3 CAT  CAG  H15
CONECT      CAG    3 CAI  CAH  H16
CONECT      CAH    3 CAG  CAJ  H17
CONECT      CAJ    3 CAH  CAW  H18
CONECT      CAW    3 CAT  CAJ  SAZ
CONECT      SAZ    4 CAW  OAE  OAF  CAC
CONECT      OAE    1 SAZ
CONECT      OAF    1 SAZ
CONECT      CAC    4 SAZ  H19  H20  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAN
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAM
CONECT      H15    1 CAI
CONECT      H16    1 CAG
CONECT      H17    1 CAH
CONECT      H18    1 CAJ
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAC
END   
HET    3WQ             47
HETNAM     3WQ 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl
HETNAM   2 3WQ }ethanone
FORMUL      3WQ    C20 H21 N1 O4 S1

RESIDUE   3WR     47
CONECT      C1     3 C3   N2   N4
CONECT      C3     3 C1   C7   C8
CONECT      C7     3 C3   C12  O13
CONECT      C8     3 C3   N14  N15
CONECT      C9     3 N4   N14  H1
CONECT      C10    3 C16  C5   H2
CONECT      C11    3 C5   C17  H3
CONECT      C12    3 C7   C6   H4
CONECT      C16    3 C10  C18  H5
CONECT      C20    3 N19  N21  O22
CONECT      C24    3 C23  C26  H6
CONECT      C27    3 C25  C29  H7
CONECT      C30    4 C26  F31  F32  F33
CONECT      N2     3 C1   C5   C6
CONECT      N4     2 C1   C9
CONECT      C5     3 C10  C11  N2
CONECT      C6     3 C12  N2   H8
CONECT      O13    1 C7
CONECT      N14    2 C8   C9
CONECT      N15    3 C8   H9   H10
CONECT      C17    3 C11  C18  H11
CONECT      C18    3 C16  C17  N19
CONECT      N19    3 C20  C18  H12
CONECT      N21    3 C20  C23  H13
CONECT      O22    1 C20
CONECT      C23    3 C24  N21  C25
CONECT      C25    3 C27  C23  F28
CONECT      C26    3 C24  C30  C29
CONECT      F28    1 C25
CONECT      C29    3 C27  C26  H14
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C24
CONECT      H7     1 C27
CONECT      H8     1 C6
CONECT      H9     1 N15
CONECT      H10    1 N15
CONECT      H11    1 C17
CONECT      H12    1 N19
CONECT      H13    1 N21
CONECT      H14    1 C29
END   
HET    3WR             47
HETNAM     3WR 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phen
HETNAM   2 3WR yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
FORMUL      3WR    C21 H14 F4 N6 O2

RESIDUE   3WS     19
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      C37    4 CA   H7   H8   H9
CONECT      CA     4 CB   C    C37  N
CONECT      N      3 CA   C38  H
CONECT      O      1 C
CONECT      C38    4 N    H55  H56  H57
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H7     1 C37
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H      1 N
CONECT      H55    1 C38
CONECT      H56    1 C38
CONECT      H57    1 C38
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3WS             19
HETNAM     3WS N,2-dimethyl-L-alanine
FORMUL      3WS    C5 H11 N1 O2

RESIDUE   3WT     35
CONECT      N3     3 C19  C25  H1
CONECT      C20    4 C19  C26  O5   H23
CONECT      C21    4 C19  C23  C22  H24
CONECT      C19    4 N3   C20  C21  H29
CONECT      C26    4 C20  C27  H30  H31
CONECT      C27    3 C26  O6   OXT
CONECT      O5     2 C20  C28
CONECT      O6     1 C27
CONECT      C23    4 C21  C24  H40  H41
CONECT      C24    4 C23  H42  H43  H44
CONECT      C22    4 C21  H45  H46  H47
CONECT      C25    4 N3   H49  H50  H51
CONECT      C28    4 O5   H52  H53  H54
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H29    1 C19
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C22
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      H51    1 C25
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H1     1 N3
CONECT      OXT    2 C27  H2
CONECT      H2     1 OXT
END   
HET    3WT             35
HETNAM     3WT (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic 
HETNAM   2 3WT acid
FORMUL      3WT    C10 H21 N1 O3

RESIDUE   3WU     30
CONECT      C4     4 C3   C1   H13  H14
CONECT      C7     4 C6   H16  H17  H18
CONECT      C6     4 C7   C8   C5   H19
CONECT      C9     4 O1   H20  H21  H22
CONECT      C8     3 C6   O2   OXT
CONECT      N1     3 C2   C1   H2
CONECT      C2     4 N1   C3   C5   H32
CONECT      C3     4 C4   C2   H33  H34
CONECT      C1     4 C4   N1   H35  H36
CONECT      C5     4 C6   C2   O1   H37
CONECT      O1     2 C9   C5
CONECT      O2     1 C8
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C6
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C5
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N1
END   
HET    3WU             30
HETNAM     3WU (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]prop
HETNAM   2 3WU anoic acid
FORMUL      3WU    C9 H17 N1 O3

RESIDUE   3WV    114
CONECT      C36    4 C34  H1   H2   H3
CONECT      C35    3 C34  O8   N4
CONECT      C37    4 C34  H7   H8   H9
CONECT      C34    4 C36  C35  C37  N5
CONECT      N5     3 C34  C38  H25
CONECT      O8     1 C35
CONECT      C38    4 N5   H55  H56  H57
CONECT      N4     3 C35  C30  H39
CONECT      C30    4 N4   C29  C31  H38
CONECT      C29    3 C30  O7   N3
CONECT      O7     1 C29
CONECT      C31    4 C30  C33  C32  H48
CONECT      C33    4 C31  H4   H5   H6
CONECT      C32    4 C31  H10  H11  H12
CONECT      N3     3 C29  C19  C25
CONECT      C20    4 C19  C26  O5   H23
CONECT      C21    4 C19  C23  C22  H24
CONECT      C19    4 N3   C20  C21  H29
CONECT      C26    4 C20  C27  H30  H31
CONECT      C27    3 C26  O6   N1
CONECT      O5     2 C20  C28
CONECT      O6     1 C27
CONECT      C23    4 C21  C24  H40  H41
CONECT      C24    4 C23  H42  H43  H44
CONECT      C22    4 C21  H45  H46  H47
CONECT      C25    4 N3   H49  H50  H51
CONECT      C28    4 O5   H52  H53  H54
CONECT      C4     4 C3   C1   H13  H14
CONECT      C7     4 C6   H16  H17  H18
CONECT      C6     4 C7   C8   C5   H19
CONECT      C9     4 O1   H20  H21  H22
CONECT      C8     3 C6   O2   N2
CONECT      N1     3 C27  C2   C1
CONECT      C2     4 N1   C3   C5   H32
CONECT      C3     4 C4   C2   H33  H34
CONECT      C1     4 C4   N1   H35  H36
CONECT      C5     4 C6   C2   O1   H37
CONECT      O1     2 C9   C5
CONECT      O2     1 C8
CONECT      N2     3 C8   C10  H15
CONECT      C10    4 N2   C11  C12  H58
CONECT      C11    3 C10  O4   O3
CONECT      O4     1 C11
CONECT      C12    4 C10  C13  H59  H60
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H27
CONECT      C14    3 C13  C15  H61
CONECT      C17    3 C18  C16  H63
CONECT      C15    3 C14  C16  H62
CONECT      C16    3 C17  C15  H28
CONECT      O3     2 C11  H64
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H3     1 C36
CONECT      H7     1 C37
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H25    1 N5
CONECT      H55    1 C38
CONECT      H56    1 C38
CONECT      H57    1 C38
CONECT      H39    1 N4
CONECT      H38    1 C30
CONECT      H48    1 C31
CONECT      H4     1 C33
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H29    1 C19
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C22
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      H51    1 C25
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C6
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C5
CONECT      H15    1 N2
CONECT      H58    1 C10
CONECT      H59    1 C12
CONECT      H60    1 C12
CONECT      H27    1 C18
CONECT      H61    1 C14
CONECT      H63    1 C17
CONECT      H62    1 C15
CONECT      H28    1 C16
CONECT      H64    1 O3
END   
HET    3WV            114
HETNAM     3WV N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-
HETNAM   2 3WV 3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-met
HETNAM   3 3WV hyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-o
HETNAM   4 3WV xoheptan-4-yl]-N-methyl-L-valinamide
FORMUL      3WV    C38 H63 N5 O8

RESIDUE   3WW     26
CONECT      N6     2 C32  C39
CONECT      N2     3 C29  H10  H2
CONECT      C29    4 N2   C30  C32  H54
CONECT      C30    4 C29  C31  H55  H56
CONECT      C31    3 C30  C33  C37
CONECT      C32    3 N6   C29  S1
CONECT      C33    3 C31  C34  H57
CONECT      C34    3 C33  C35  H58
CONECT      C35    3 C34  C36  H59
CONECT      C36    3 C35  C37  H60
CONECT      C37    3 C31  C36  H61
CONECT      S1     2 C32  C38
CONECT      C38    3 S1   C39  H62
CONECT      C39    3 N6   C38  H63
CONECT      H10    1 N2
CONECT      H54    1 C29
CONECT      H55    1 C30
CONECT      H56    1 C30
CONECT      H57    1 C33
CONECT      H58    1 C34
CONECT      H59    1 C35
CONECT      H60    1 C36
CONECT      H61    1 C37
CONECT      H62    1 C38
CONECT      H63    1 C39
CONECT      H2     1 N2
END   
HET    3WW             26
HETNAM     3WW (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
FORMUL      3WW    C11 H12 N2 S1

RESIDUE   3WX     20
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CA     4 CB   C    N    C39
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   CD   H
CONECT      O      1 C
CONECT      C39    4 CA   H55  H56  H57
CONECT      CD     4 CG   N    HD2  HD3
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H      1 N
CONECT      H55    1 C39
CONECT      H56    1 C39
CONECT      H57    1 C39
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3WX             20
HETNAM     3WX 2-methyl-L-proline
FORMUL      3WX    C6 H11 N1 O2

RESIDUE   3WY    115
CONECT      C36    4 C35  C37  H1   H2
CONECT      C35    4 C36  C34  N5   C39
CONECT      C37    4 C36  C38  H6   H7
CONECT      C34    3 C35  O8   N4
CONECT      N5     3 C35  C38  H23
CONECT      O8     1 C34
CONECT      C39    4 C35  H55  H56  H57
CONECT      C38    4 C37  N5   H58  H59
CONECT      N4     3 C34  C30  H41
CONECT      C30    4 N4   C29  C31  H40
CONECT      C29    3 C30  O7   N3
CONECT      O7     1 C29
CONECT      C31    4 C30  C33  C32  H48
CONECT      C33    4 C31  H3   H4   H5
CONECT      C32    4 C31  H10  H8   H9
CONECT      N3     3 C29  C5   C28
CONECT      C6     4 C5   C7   O6   H17
CONECT      C3     4 C5   C2   C4   H42
CONECT      C5     4 N3   C6   C3   H39
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     3 C7   O1   N1
CONECT      O6     2 C6   C27
CONECT      O1     1 C8
CONECT      C2     4 C3   C1   H43  H44
CONECT      C1     4 C2   H45  H46  H47
CONECT      C4     4 C3   H11  H12  H13
CONECT      C28    4 N3   H49  H50  H51
CONECT      C27    4 O6   H52  H53  H54
CONECT      C10    4 C11  C9   H33  H34
CONECT      C15    4 C14  H36  H37  H38
CONECT      C14    4 C15  C16  C13  H35
CONECT      C26    4 O5   H27  H28  H29
CONECT      C16    3 C14  O2   N2
CONECT      N1     3 C8   C12  C9
CONECT      C12    4 N1   C11  C13  H30
CONECT      C11    4 C10  C12  H31  H32
CONECT      C9     4 C10  N1   H18  H19
CONECT      C13    4 C14  C12  O5   H20
CONECT      O5     2 C26  C13
CONECT      O2     1 C16
CONECT      N2     3 C16  C17  H14
CONECT      C17    4 N2   C25  C18  H60
CONECT      C25    3 C17  O3   O4
CONECT      O3     1 C25
CONECT      C18    4 C17  C19  H25  H26
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C24    3 C19  C23  H63
CONECT      C21    3 C20  C22  H22
CONECT      C23    3 C24  C22  H62
CONECT      C22    3 C21  C23  H61
CONECT      O4     2 C25  H64
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H23    1 N5
CONECT      H55    1 C39
CONECT      H56    1 C39
CONECT      H57    1 C39
CONECT      H58    1 C38
CONECT      H59    1 C38
CONECT      H41    1 N4
CONECT      H40    1 C30
CONECT      H48    1 C31
CONECT      H3     1 C33
CONECT      H4     1 C33
CONECT      H5     1 C33
CONECT      H10    1 C32
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H17    1 C6
CONECT      H42    1 C3
CONECT      H39    1 C5
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H43    1 C2
CONECT      H44    1 C2
CONECT      H45    1 C1
CONECT      H46    1 C1
CONECT      H47    1 C1
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H33    1 C10
CONECT      H34    1 C10
CONECT      H36    1 C15
CONECT      H37    1 C15
CONECT      H38    1 C15
CONECT      H35    1 C14
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C12
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C13
CONECT      H14    1 N2
CONECT      H60    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H21    1 C20
CONECT      H63    1 C24
CONECT      H22    1 C21
CONECT      H62    1 C23
CONECT      H61    1 C22
CONECT      H64    1 O4
END   
HET    3WY            115
HETNAM     3WY 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[
HETNAM   2 3WY (1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-
HETNAM   3 3WY 3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxohe
HETNAM   4 3WY ptan-4-yl]-N-methyl-L-valinamide
FORMUL      3WY    C39 H63 N5 O8

RESIDUE   3WZ    111
CONECT      N5     3 C35  H25  H26
CONECT      C35    4 N5   C34  C36  C37
CONECT      C34    3 C35  O8   N4
CONECT      O8     1 C34
CONECT      C36    4 C35  H1   H2   H3
CONECT      C37    4 C35  H7   H8   H9
CONECT      N4     3 C34  C30  H44
CONECT      C30    4 N4   C29  C31  H43
CONECT      C29    3 C30  O7   N3
CONECT      O7     1 C29
CONECT      C31    4 C30  C33  C32  H51
CONECT      C33    4 C31  H4   H5   H6
CONECT      C32    4 C31  H10  H11  H12
CONECT      N3     3 C29  C5   C28
CONECT      C6     4 C5   C7   O6   H19
CONECT      C3     4 C5   C2   C4   H45
CONECT      C5     4 N3   C6   C3   H42
CONECT      C7     4 C6   C8   H17  H18
CONECT      C8     3 C7   O1   N1
CONECT      O6     2 C6   C27
CONECT      O1     1 C8
CONECT      C2     4 C3   C1   H46  H47
CONECT      C1     4 C2   H48  H49  H50
CONECT      C4     4 C3   H13  H14  H15
CONECT      C28    4 N3   H52  H53  H54
CONECT      C27    4 O6   H55  H56  H57
CONECT      C10    4 C11  C9   H36  H37
CONECT      C15    4 C14  H39  H40  H41
CONECT      C14    4 C15  C16  C13  H38
CONECT      C26    4 O5   H30  H31  H32
CONECT      C16    3 C14  O2   N2
CONECT      N1     3 C8   C12  C9
CONECT      C12    4 N1   C11  C13  H33
CONECT      C11    4 C10  C12  H35  H34
CONECT      C9     4 C10  N1   H20  H21
CONECT      C13    4 C14  C12  O5   H22
CONECT      O5     2 C26  C13
CONECT      O2     1 C16
CONECT      N2     3 C16  C17  H16
CONECT      C17    4 N2   C25  C18  H58
CONECT      C25    3 C17  O3   O4
CONECT      O3     1 C25
CONECT      C18    4 C17  C19  H28  H29
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H23
CONECT      C24    3 C19  C23  H61
CONECT      C21    3 C20  C22  H24
CONECT      C23    3 C24  C22  H60
CONECT      C22    3 C21  C23  H59
CONECT      O4     2 C25  H62
CONECT      H25    1 N5
CONECT      H26    1 N5
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H3     1 C36
CONECT      H7     1 C37
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H44    1 N4
CONECT      H43    1 C30
CONECT      H51    1 C31
CONECT      H4     1 C33
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H19    1 C6
CONECT      H45    1 C3
CONECT      H42    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H46    1 C2
CONECT      H47    1 C2
CONECT      H48    1 C1
CONECT      H49    1 C1
CONECT      H50    1 C1
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H55    1 C27
CONECT      H56    1 C27
CONECT      H57    1 C27
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C15
CONECT      H38    1 C14
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C12
CONECT      H35    1 C11
CONECT      H34    1 C11
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C13
CONECT      H16    1 N2
CONECT      H58    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H23    1 C20
CONECT      H61    1 C24
CONECT      H24    1 C21
CONECT      H60    1 C23
CONECT      H59    1 C22
CONECT      H62    1 O4
END   
HET    3WZ            111
HETNAM     3WZ 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[
HETNAM   2 3WZ (1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-
HETNAM   3 3WZ 3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxohe
HETNAM   4 3WZ ptan-4-yl]-N-methyl-L-valinamide
FORMUL      3WZ    C37 H61 N5 O8

RESIDUE   3X0     40
CONECT      C1     4 C2   C16  C    H1
CONECT      C2     4 C1   N    H2   H3
CONECT      C3     3 C4   C8   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   CL
CONECT      C7     3 C6   C8   H6
CONECT      N1     3 C10  C16  C15
CONECT      N2     2 N3   C15
CONECT      N3     2 N2   C16
CONECT      C8     3 C3   C7   H7
CONECT      C10    3 N1   C9   C11
CONECT      CL     1 C6
CONECT      N      3 C2   C3   C9
CONECT      C9     3 C10  N    C14
CONECT      C14    3 C9   C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C1   N1   N3
CONECT      C      4 C1   H12  H13  H14
CONECT      C15    3 N1   N2   C17
CONECT      C17    4 C15  H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
END   
HET    3X0             40
HETNAM     3X0 (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,
HETNAM   2 3X0 2,4]triazolo[4,3-a][1,5]benzodiazepine
FORMUL      3X0    C18 H17 Cl1 N4

RESIDUE   3X1     36
CONECT      C1     3 C2   O2   O1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      O2     1 C1
CONECT      O1     2 C1   H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 O1
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
END   
HET    3X1             36
HETNAM     3X1 (2E)-dodec-2-enoic acid
FORMUL      3X1    C12 H22 O2

RESIDUE   3X2     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H5
CONECT      C10    3 C5   N11  H6
CONECT      N11    2 C10  N12
CONECT      N12    3 N11  C13  H7
CONECT      C13    3 N12  N14  S17
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  S17  H8
CONECT      S17    2 C13  C16
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  H12
CONECT      CL1    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O9
CONECT      H6     1 C10
CONECT      H7     1 N12
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
END   
HET    3X2             36
HETNAM     3X2 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazin
HETNAM   2 3X2 ylidene}methyl]benzoic acid
FORMUL      3X2    C17 H12 Cl1 N3 O2 S1

RESIDUE   3X3     38
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAA    3 CAB  CAG  HAA
CONECT      CAG    3 CAA  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAC  HAI
CONECT      CAC    3 CAB  CAI  NAD
CONECT      NAD    3 CAC  NAJ  NAE
CONECT      NAJ    2 NAD  CAK
CONECT      NAE    2 NAD  NAF
CONECT      NAF    2 NAE  CAK
CONECT      CAK    3 NAJ  NAF  CAN
CONECT      CAN    3 CAK  CAO  CAV
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAX  HAP
CONECT      CAX    3 CAP  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAN  CAW  OAU
CONECT      OAU    2 CAV  CAT
CONECT      CAT    4 OAU  CAS HAT1 HAT2
CONECT      CAS    3 CAT  OAR  CAM
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    3 OAR  CAL  HAQ
CONECT      CAM    3 CAS  CAL  HAM
CONECT      CAL    3 CAQ  CAM  HAL
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
END   
HET    3X3             38
HETNAM     3X3 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE
FORMUL      3X3    C18 H14 N4 O2

RESIDUE   3X4     56
CONECT      C3     3 C4   O    N
CONECT      C4     4 C3   N1   H4   H5
CONECT      C5     3 C6   N1   O2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  N1   O1
CONECT      O      1 C3
CONECT      N1     3 C4   C5   C12
CONECT      O1     1 C12
CONECT      O2     1 C5
CONECT      N      3 C3   C1   H27
CONECT      C1     4 N    C13  C2   C
CONECT      C13    3 C1   O3   N2
CONECT      O3     1 C13
CONECT      C2     4 C1   H1   H2   H3
CONECT      C      4 C1   H24  H25  H26
CONECT      N3     3 C18  H16  H17
CONECT      C18    4 N3   C24  C17  H15
CONECT      C24    3 C18  O6   O7
CONECT      O6     1 C24
CONECT      C17    4 C18  C16  H19  H20
CONECT      C16    4 C17  C15  H21  H22
CONECT      C15    4 C16  C14  H10  H11
CONECT      C14    4 C15  N2   H12  H13
CONECT      N2     3 C13  C14  H23
CONECT      O7     2 C24  H14
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H27    1 N
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H15    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H23    1 N2
CONECT      H14    1 O7
END   
HET    3X4             56
HETNAM     3X4 N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl
HETNAM   2 3X4 ]-2-methyl-D-alanyl}-D-lysine
FORMUL      3X4    C20 H26 N4 O6

RESIDUE   3X5     69
CONECT      O1     1 C24
CONECT      C24    3 O1   C23  H1
CONECT      C23    4 C24  C25  N1   H2
CONECT      C25    4 C23  C26  H3   H4
CONECT      C26    3 C25  N3   C27
CONECT      N3     3 C26  C28  H5
CONECT      C28    3 N3   N2   H6
CONECT      N2     2 C28  C27
CONECT      C27    3 C26  N2   H8
CONECT      N1     3 C23  C22  H9
CONECT      C22    4 N1   C21  H11  H12
CONECT      C21    4 C22  C20  N    H13
CONECT      C20    4 C21  C19  H14  H15
CONECT      C19    4 C20  C18  C14  H16
CONECT      C18    4 C19  C17  H17  H18
CONECT      C17    4 C18  C16  H19  H20
CONECT      C16    4 C17  C15  H21  H22
CONECT      C15    4 C16  C14  H23  H24
CONECT      C14    4 C19  C15  C13  H25
CONECT      C13    4 C14  N    H26  H27
CONECT      N      3 C21  C13  C
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     3 C    C12  C2
CONECT      C12    3 C1   C11  H28
CONECT      C11    3 C12  C4   H29
CONECT      C4     3 C11  C3   C5
CONECT      C3     3 C4   C2   H30
CONECT      C2     3 C1   C3   H31
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H32
CONECT      C9     3 C10  C8   H33
CONECT      C8     3 C9   C7   H34
CONECT      C7     3 C8   C6   H35
CONECT      C6     3 C5   C7   H36
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 N3
CONECT      H6     1 C28
CONECT      H8     1 C27
CONECT      H9     1 N1
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C14
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C12
CONECT      H29    1 C11
CONECT      H30    1 C3
CONECT      H31    1 C2
CONECT      H32    1 C10
CONECT      H33    1 C9
CONECT      H34    1 C8
CONECT      H35    1 C7
CONECT      H36    1 C6
END   
HET    3X5             69
HETNAM     3X5 (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahyd
HETNAM   2 3X5 roisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)pr
HETNAM   3 3X5 opanal
FORMUL      3X5    C29 H34 N4 O2

RESIDUE   3X6     45
CONECT      C10    3 N0S  N11  O15
CONECT      C12    3 C13  N11  O17
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  N0S  H2
CONECT      C00    3 C01  C05  H3
CONECT      C01    3 C00  C02  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      O0A    2 C04  C0C
CONECT      C0C    3 O0A  C0D  C0H
CONECT      C0D    3 C0C  C0E  H7
CONECT      C0E    3 C0D  C0F  CL1
CONECT      C0F    3 C0E  C0G  H8
CONECT      C0G    3 C0F  C0H  C0M
CONECT      C0H    3 C0C  C0G  H9
CONECT      CL1    1 C0E
CONECT      C0M    3 C0G  C0V  H10
CONECT      C0V    3 C0M  C0X  H11
CONECT      C0X    2 C0V  N0Z
CONECT      N0Z    1 C0X
CONECT      O0B    2 C05  C0O
CONECT      C0O    4 O0B  C0P  H12  H13
CONECT      C0P    4 C0O  N0S  H14  H15
CONECT      N0S    3 C10  C14  C0P
CONECT      N11    3 C10  C12  H16
CONECT      O15    1 C10
CONECT      O17    1 C12
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C00
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C0D
CONECT      H8     1 C0F
CONECT      H9     1 C0H
CONECT      H10    1 C0M
CONECT      H11    1 C0V
CONECT      H12    1 C0O
CONECT      H13    1 C0O
CONECT      H14    1 C0P
CONECT      H15    1 C0P
CONECT      H16    1 N11
END   
HET    3X6             45
HETNAM     3X6 (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidi
HETNAM   2 3X6 n-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
FORMUL      3X6    C21 H16 Cl1 N3 O4

RESIDUE   3X7     49
CONECT      N5     1 C18
CONECT      C18    2 N5   C6
CONECT      C6     3 C18  N2   C5
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C3   H1
CONECT      C3     3 C7   C2   N1
CONECT      C5     3 C6   C2   H2
CONECT      C2     3 C3   C5   C1
CONECT      C1     3 C2   C10  C4
CONECT      C10    3 C1   C9   H3
CONECT      C9     3 C10  C8   C14
CONECT      C8     3 C9   N3   H4
CONECT      N3     2 C8   C4
CONECT      C4     3 C1   N3   N1
CONECT      N1     3 C3   C4   H5
CONECT      C14    3 C9   C13  C15
CONECT      C13    3 C14  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C11  H9
CONECT      C11    3 C12  C16  C17
CONECT      C17    4 C11  N4   H10  H11
CONECT      N4     3 C17  C23  C19
CONECT      C23    4 N4   C22  H13  H14
CONECT      C22    4 C23  C21  H15  H16
CONECT      C21    4 C22  C20  H17  H18
CONECT      C20    4 C21  C19  H19  H20
CONECT      C19    4 N4   C20  H21  H22
CONECT      H1     1 C7
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 N1
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C19
CONECT      H22    1 C19
END   
HET    3X7             49
HETNAM     3X7 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4
HETNAM   2 3X7 -c']dipyridine-6-carbonitrile
FORMUL      3X7    C23 H21 N5

RESIDUE   3X8     44
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      C3     4 C4   O3   C2   H31
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAG    3 CAH  CAL  CAD
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAB  CAF  O1
CONECT      O1     2 CAA  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H63
CONECT      O4     2 C4   H42
CONECT      O3     2 C3   H32
CONECT      C2     4 C3   C1   O2   H21
CONECT      O2     2 C2   H22
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H31    1 C3
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      H1     1 C1
CONECT      H63    1 O6
CONECT      H42    1 O4
CONECT      H32    1 O3
CONECT      H21    1 C2
CONECT      H22    1 O2
END   
HET    3X8             44
HETNAM     3X8 biphenyl-4-yl alpha-D-mannopyranoside
FORMUL      3X8    C18 H20 O6

RESIDUE   3X9     41
CONECT      CAC    4 CAS  H1   H2   H3
CONECT      CAS    4 CAC  CAD  NAQ  CAO
CONECT      CAD    4 CAS  H4   H5   H6
CONECT      NAQ    3 CAS  OAH  CAR
CONECT      OAH    2 NAQ  HAA
CONECT      CAR    4 NAQ  CAA  CAB  CAI
CONECT      CAA    4 CAR  H7   H8   H9
CONECT      CAB    4 CAR  H10  H11  H12
CONECT      CAI    3 CAR  CAO  H13
CONECT      CAO    3 CAS  CAI  CAJ
CONECT      CAJ    4 CAO  SAL  H16  H17
CONECT      SAL    2 CAJ  SG
CONECT      N      3 CA   H    HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 SAL  CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      HAA    1 OAH
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3X9             41
HETSYN     3X9 CYS with MTSL
HETNAM     3X9 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrro
HETNAM   2 3X9 l-3-yl)methyl]disulfanyl}-L-alanine
FORMUL      3X9    C12 H22 N2 O3 S2

RESIDUE   3XA     56
CONECT      O1     2 C2   C3'
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C5   F7   F8   C11
CONECT      F7     1 C6
CONECT      F8     1 C6
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A H5AA
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5AA    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XA             56
HETNAM     3XA 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl
HETNAM   2 3XA ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 3XA -amine
FORMUL      3XA    C21 H27 F3 N4 O1

RESIDUE   3XB     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XB             56
HETNAM     3XB 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl
HETNAM   2 3XB ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 3XB -amine
FORMUL      3XB    C21 H27 F3 N4 O1

RESIDUE   3XC     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F14  C15
CONECT      F14    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XC             56
HETNAM     3XC 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl
HETNAM   2 3XC ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 3XC -amine
FORMUL      3XC    C21 H27 F3 N4 O1

RESIDUE   3XD     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XD             56
HETNAM     3XD 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]eth
HETNAM   2 3XD oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      3XD    C21 H28 F2 N4 O1

RESIDUE   3XE     60
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    4 N1A  C3A  C7A H2AA
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    4 C2A  C4A H3AA H3AB
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    4 C3A  C5A  C8A  H4A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    4 C4A  C6A  H5A H5AA
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     H2AA    1 C2A
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H4'    1 C4'
CONECT      H4A    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XE             60
HETNAM     3XE (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)a
HETNAM   2 3XE mino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-te
HETNAM   3 3XE trahydropyridin-2-amine
FORMUL      3XE    C21 H32 F2 N4 O1

RESIDUE   3XF     61
CONECT      O1     2 C2   C3'
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C5   F7   F8   C12
CONECT      F7     1 C6
CONECT      F8     1 C6
CONECT      N1'    3 C2'  C5' HN1'
CONECT      N11    3 C12  C16 HN11
CONECT      C12    4 C6   N11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A H5AA
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN1'    1 N1'
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5AA    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XF             61
HETNAM     3XF 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]
HETNAM   2 3XF ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyri
HETNAM   3 3XF din-2-amine
FORMUL      3XF    C20 H33 F2 N5 O1

RESIDUE   3XG     54
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C8     3 C13  C9   S7
CONECT      C13    3 C8   N12  O14
CONECT      C15    4 C16  N12  H4   H5
CONECT      C17    4 C16  N18  H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   C9
CONECT      C16    4 C15  C17  H9   H10
CONECT      C11    3 S23  N10  N12
CONECT      C9     3 C8   C3   N10
CONECT      O29    1 C25
CONECT      C25    3 O29  O26  C24
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H11  H12
CONECT      C28    4 C27  H13  H14  H15
CONECT      C24    4 C25  S23  H16  H17
CONECT      S23    2 C11  C24
CONECT      N10    2 C11  C9
CONECT      N12    3 C13  C15  C11
CONECT      O14    1 C13
CONECT      S7     2 C8   C2
CONECT      N18    3 C17  C22  C19
CONECT      C22    4 N18  C21  H19  H20
CONECT      C21    4 C22  C20  H21  H22
CONECT      C20    4 C21  C19  H23  H24
CONECT      C19    4 N18  C20  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C1
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 C19
END   
HET    3XG             54
HETNAM     3XG ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro
HETNAM   2 3XG [1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate
FORMUL      3XG    C21 H25 N3 O3 S2

RESIDUE   3XH     23
CONECT      O11    1 C10
CONECT      C10    3 O11  O12  C9
CONECT      O12    2 C10 HO12
CONECT      C9     4 C10  N8   H9   H9A
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   O14  C6
CONECT      O14    1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O13  C1
CONECT      O13    2 C2  HO13
CONECT      C1     3 C6   C2   H1
CONECT     HO12    1 O12
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO13    1 O13
CONECT      H1     1 C1
END   
HET    3XH             23
HETSYN     3XH N-[(3-hydroxyphenyl)carbonyl]glycine
HETNAM     3XH 3-Hydroxyhippuric acid
FORMUL      3XH    C9 H9 N1 O4

RESIDUE   3XI     79
CONECT      C22    4 C21  C23  H12  H13
CONECT      O25    1 C18
CONECT      C21    4 C22  C20  H10  H11
CONECT      C20    4 C21  C19  H8   H9
CONECT      C19    4 C20  C24  C18  H31
CONECT      C24    4 C19  C23  H14  H15
CONECT      C23    4 C22  C24  H32  H33
CONECT      C18    3 O25  C19  N17
CONECT      N17    3 C18  C13  H43
CONECT      C13    4 N17  C12  C14  H4
CONECT      C12    3 C13  O26  N11
CONECT      O26    1 C12
CONECT      C14    4 C13  C15  C16  H27
CONECT      C15    4 C14  H5   H6   H7
CONECT      C16    4 C14  H28  H29  H30
CONECT      N11    3 C12  C06  H42
CONECT      C06    4 N11  C05  C07  H20
CONECT      C05    3 C06  O27  N04
CONECT      O27    1 C05
CONECT      C07    4 C06  C08  H21  H22
CONECT      C08    4 C07  C10  C09  H23
CONECT      C10    4 C08  H1   H2   H3
CONECT      C09    4 C08  H24  H25  H26
CONECT      C31    4 C30  C32  H37  H38
CONECT      C03    4 C28  C02  N04  H19
CONECT      C30    4 C31  C29  H35  H36
CONECT      C34    3 C29  N33  O35
CONECT      C28    4 C03  C29  H16  H17
CONECT      C02    3 C03  O01  H18
CONECT      C29    4 C30  C34  C28  H34
CONECT      C32    4 C31  N33  H39  H40
CONECT      N04    3 C05  C03  H41
CONECT      N33    3 C34  C32  H44
CONECT      O01    1 C02
CONECT      O35    1 C34
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H10    1 C21
CONECT      H8     1 C20
CONECT      H31    1 C19
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H11    1 C21
CONECT      H9     1 C20
CONECT      H43    1 N17
CONECT      H4     1 C13
CONECT      H27    1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H42    1 N11
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 C08
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C09
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H19    1 C03
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C02
CONECT      H34    1 C29
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 N04
CONECT      H44    1 N33
END   
HET    3XI             79
HETNAM     3XI N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[
HETNAM   2 3XI (2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3
HETNAM   3 3XI -yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanyliden
HETNAM   4 3XI e-butan-2-yl]cyclohexanecarboxamide
FORMUL      3XI    C26 H44 N4 O5

RESIDUE   3XJ     51
CONECT      O3     2 C13  H19
CONECT      C4     3 C5   C3   H6
CONECT      C5     3 C4   CL   C
CONECT      O4     2 C14  C15
CONECT      C6     3 C7   O1   N
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      O5     2 C16  H13
CONECT      C10    3 C9   C11  C13
CONECT      O6     2 C17  H14
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      C13    3 O3   C10  O2
CONECT      O7     2 C18  H15
CONECT      C14    4 O4   O    C18  H
CONECT      O8     2 C19  H18
CONECT      C15    4 O4   C16  C19  H12
CONECT      O2     1 C13
CONECT      O1     1 C6
CONECT      N      3 C6   C3   H7
CONECT      C3     3 C4   N    C2
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C    H4
CONECT      CL     1 C5
CONECT      C      3 C5   C1   O
CONECT      O      2 C14  C
CONECT      C18    4 O7   C14  C17  H3
CONECT      C17    4 O6   C18  C16  H2
CONECT      C16    4 O5   C15  C17  H1
CONECT      C19    4 O8   C15  H16  H17
CONECT      H19    1 O3
CONECT      H6     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 O5
CONECT      H14    1 O6
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H15    1 O7
CONECT      H      1 C14
CONECT      H18    1 O8
CONECT      H12    1 C15
CONECT      H7     1 N
CONECT      H5     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C18
CONECT      H2     1 C17
CONECT      H1     1 C16
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    3XJ             51
HETNAM     3XJ 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbam
HETNAM   2 3XJ oyl}benzoic acid
FORMUL      3XJ    C20 H20 Cl1 N1 O9

RESIDUE   3XK     38
CONECT      C7     3 C10  C4   C6
CONECT      C9     3 C10  N3   C19
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   C1   H1
CONECT      N2     3 C6   C3   H2
CONECT      C10    3 C7   C9   H3
CONECT      C4     3 C7   C3   C5
CONECT      N3     2 C9   C8
CONECT      N5     1 C19
CONECT      C6     3 C7   N2   C8
CONECT      C19    2 C9   N5
CONECT      C8     3 N3   C6   H4
CONECT      C3     3 N1   N2   C4
CONECT      C5     3 C4   C1   H5
CONECT      C1     3 C2   C5   C11
CONECT      C11    3 C1   C16  C12
CONECT      C16    3 C11  C15  H6
CONECT      C15    3 C16  N4   C14
CONECT      N4     3 C15  C17  H7
CONECT      C17    3 N4   O1   C18
CONECT      O1     1 C17
CONECT      C18    4 C17  H8   H9   H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C16
CONECT      H7     1 N4
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C12
END   
HET    3XK             38
HETNAM     3XK N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)ph
HETNAM   2 3XK enyl]acetamide
FORMUL      3XK    C19 H13 N5 O1

RESIDUE   3XL     32
CONECT      N4     1 C17
CONECT      C17    2 N4   C9
CONECT      C9     3 C17  N3   C10
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   C6   H1
CONECT      C6     3 C8   N2   C7
CONECT      N2     3 C6   C3   H2
CONECT      C3     3 N2   N1   C4
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   H3
CONECT      C10    3 C9   C7   H4
CONECT      C7     3 C6   C10  C4
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C1   H5
CONECT      C1     3 C2   C5   C11
CONECT      C11    3 C1   C16  C12
CONECT      C16    3 C11  C15  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C11  C13  O1
CONECT      O1     2 C12  H10
CONECT      H1     1 C8
CONECT      H2     1 N2
CONECT      H3     1 C2
CONECT      H4     1 C10
CONECT      H5     1 C5
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 O1
END   
HET    3XL             32
HETNAM     3XL 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-
HETNAM   2 3XL 6-carbonitrile
FORMUL      3XL    C17 H10 N4 O1

RESIDUE   3XM     41
CONECT      CAA    3 CAB  CAF  OAN
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAH    3 CAG  NAI  HAH
CONECT      NAI    3 CAH  CAJ HNAI
CONECT      CAJ    3 NAI  CAK  OAO
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAG  CAK  OAM
CONECT      OAM    2 CAL HOAM
CONECT      OAN    2 CAA HOAN
CONECT      OAO    1 CAJ
CONECT      CAP    3 CAK  CAQ  OAR
CONECT      CAQ    4 CAP  CAS H1AQ H2AQ
CONECT      OAR    1 CAP
CONECT      CAS    4 CAQ  CAT H1AS H2AS
CONECT      CAT    4 CAS  CAU H1AT H2AT
CONECT      CAU    4 CAT  CAV H1AU H2AU
CONECT      CAV    4 CAU H1AV H2AV H3AV
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAI    1 NAI
CONECT     HOAM    1 OAM
CONECT     HOAN    1 OAN
CONECT     H1AQ    1 CAQ
CONECT     H2AQ    1 CAQ
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H3AV    1 CAV
END   
HET    3XM             41
HETNAM     3XM 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-o
HETNAM   2 3XM ne
FORMUL      3XM    C17 H19 N1 O4

RESIDUE   3XN     50
CONECT      O3     2 C2   HO3
CONECT      C4     4 C5   O    C3   H4
CONECT      C5     4 C4   O1   H52  H51
CONECT      O4     2 C1   HO4
CONECT      C6     3 C7   O5   C11
CONECT      N1     3 O6   O7   C18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N
CONECT      O5     2 C6   C
CONECT      C10    3 C9   C11  H10
CONECT      O6     1 N1
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C13  N    H12
CONECT      C13    3 C12  C14  H13
CONECT      O7     1 N1
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  N
CONECT      C18    3 N1   C19  C17
CONECT      C19    3 C14  C18  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      N      3 C9   C12  C15
CONECT      C      4 O5   O    C1   H
CONECT      O      2 C4   C
CONECT      O1     2 C5   HO1
CONECT      C3     4 C4   O2   C2   H3
CONECT      O2     2 C3   HO2
CONECT      C2     4 O3   C3   C1   H2
CONECT      C1     4 O4   C    C2   H1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H      1 C
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    3XN             50
HETNAM     3XN 4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside
FORMUL      3XN    C20 H20 N2 O8

RESIDUE   3XO     59
CONECT      O3     2 C15  C16
CONECT      C4     3 C5   C3   H6
CONECT      C5     3 C4   CL   C
CONECT      O4     2 C17  H20
CONECT      C6     3 C7   C9   N
CONECT      N1     3 C7   C10  C13
CONECT      C7     3 C6   N1   C8
CONECT      C8     3 C7   C9   O1
CONECT      N2     3 C11  C12  C14
CONECT      C9     3 C6   C8   O2
CONECT      O5     2 C18  H21
CONECT      C10    4 N1   C11  H8   H9
CONECT      O6     2 C19  H22
CONECT      C11    4 N2   C10  H11  H10
CONECT      C12    4 N2   C13  H12  H13
CONECT      C13    4 N1   C12  H15  H14
CONECT      O7     2 C20  H25
CONECT      C14    4 N2   H18  H17  H16
CONECT      C15    4 O3   O    C19  H
CONECT      O2     1 C9
CONECT      O1     1 C8
CONECT      N      3 C6   C3   H7
CONECT      C3     3 C4   N    C2
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C    H4
CONECT      CL     1 C5
CONECT      C      3 C5   C1   O
CONECT      O      2 C15  C
CONECT      C19    4 O6   C15  C18  H3
CONECT      C18    4 O5   C19  C17  H2
CONECT      C17    4 O4   C18  C16  H1
CONECT      C16    4 O3   C17  C20  H19
CONECT      C20    4 O7   C16  H23  H24
CONECT      H6     1 C4
CONECT      H20    1 O4
CONECT      H21    1 O5
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H22    1 O6
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H15    1 C13
CONECT      H14    1 C13
CONECT      H25    1 O7
CONECT      H18    1 C14
CONECT      H17    1 C14
CONECT      H16    1 C14
CONECT      H      1 C15
CONECT      H7     1 N
CONECT      H5     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C19
CONECT      H2     1 C18
CONECT      H1     1 C17
CONECT      H19    1 C16
CONECT      H23    1 C20
CONECT      H24    1 C20
END   
HET    3XO             59
HETNAM     3XO 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclob
HETNAM   2 3XO ut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
FORMUL      3XO    C21 H26 Cl1 N3 O8

RESIDUE   3XQ     67
CONECT      C18    4 C17  H1   H2   H3
CONECT      C10    4 C9   C11  H4   H5
CONECT      C9     4 C10  C8   H6   H7
CONECT      C17    4 C18  C16  H8   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C8     4 C9   C7   H12  H13
CONECT      C24    4 C22  O25  H14  H15
CONECT      C16    4 C17  C15  H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C15    4 C16  C14  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C6     4 C7   C5   H26  H27
CONECT      C14    4 C15  C13  H28  H29
CONECT      C5     4 C6   C4   H30  H31
CONECT      C4     4 C5   C3   H32  H33
CONECT      C3     4 C4   C2   H34  H35
CONECT      C2     4 C3   C1   H36  H37
CONECT      C21    4 C22  O20  H38  H39
CONECT      C1     3 C2   O19  O20
CONECT      C22    4 C24  C21  O23  H40
CONECT      O19    1 C1
CONECT      O25    2 C24  H41
CONECT      O23    2 C22  H42
CONECT      O20    2 C21  C1
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C4
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C2
CONECT      H37    1 C2
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 O25
CONECT      H42    1 O23
END   
HET    3XQ             67
HETNAM     3XQ (2S)-2,3-dihydroxypropyl octadecanoate
FORMUL      3XQ    C21 H42 O4

RESIDUE   3XR     30
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAA  OAB  NAH
CONECT      OAB    1 CAJ
CONECT      NAH    3 CAJ  CAO  H4
CONECT      CAO    4 NAH  NAI  CAM  H5
CONECT      NAI    4 CAO  CAG  H6   H7
CONECT      CAG    4 NAI  CAN  H8   H9
CONECT      CAN    4 CAG  CAK  CAL  H10
CONECT      CAK    3 CAN  OAD  OAC
CONECT      OAD    1 CAK
CONECT      OAC    2 CAK  H11
CONECT      CAL    4 CAN  OAE  CAM  H12
CONECT      OAE    2 CAL  H13
CONECT      CAM    4 CAO  CAL  OAF  H14
CONECT      OAF    2 CAM  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAH
CONECT      H5     1 CAO
CONECT      H6     1 NAI
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAN
CONECT      H11    1 OAC
CONECT      H12    1 CAL
CONECT      H13    1 OAE
CONECT      H14    1 CAM
CONECT      H15    1 OAF
CONECT      H7     1 NAI
END   
HET    3XR             30
HETNAM     3XR (2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypi
HETNAM   2 3XR peridinium
FORMUL      3XR    C8 H15 N2 O5 1+

RESIDUE   3XS     40
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C3
CONECT      O8     2 C7   H1
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C3   C1   C11
CONECT      C11    3 C2   N12  H6
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  H7
CONECT      C14    3 N13  S18  N15
CONECT      S18    2 C14  C17
CONECT      C17    3 S18  C16  H8
CONECT      C16    3 C17  N15  C19
CONECT      N15    2 C14  C16
CONECT      C19    3 C16  C24  C20
CONECT      C24    3 C19  C23  H9
CONECT      C23    3 C24  O25  C22
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  H10  H11  H12
CONECT      C22    3 C23  C21  H13
CONECT      C21    3 C22  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      H1     1 O8
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C11
CONECT      H7     1 N13
CONECT      H8     1 C17
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C20
END   
HET    3XS             40
HETNAM     3XS 2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazi
HETNAM   2 3XS nylidene}methyl]benzoic acid
FORMUL      3XS    C18 H15 N3 O3 S1

RESIDUE   3XT     44
CONECT      C11    4 C10  C6   H1   H2
CONECT      C10    4 C11  C9   H3   H4
CONECT      C9     4 C10  C8   H5   H6
CONECT      C8     4 C9   C7   H7   H8
CONECT      C1     3 C2   N1   H9
CONECT      C2     4 C1   N3   H10  H11
CONECT      N1     2 C1   H12
CONECT      C7     4 C8   C6   H13  H14
CONECT      O5     1 C4
CONECT      C4     3 O5   C6   N3
CONECT      C6     4 C11  C7   C4   N12
CONECT      C13    3 C15  O14  N12
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C15  C19  H17
CONECT      O14    1 C13
CONECT      N3     3 C2   C4   H18
CONECT      N12    3 C6   C13  H19
CONECT      N21    3 C18  H20  H21
CONECT      F22    1 C17
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 N1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 N3
CONECT      H19    1 N12
CONECT      H20    1 N21
CONECT      H21    1 N21
END   
HET    3XT             44
HETNAM     3XT 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyc
HETNAM   2 3XT lohexyl)benzamide
FORMUL      3XT    C16 H21 F1 N4 O2

RESIDUE   3XU    150
CONECT      O1     1 C17
CONECT      N      3 C16  C17  H1
CONECT      C1     3 C    C2   H2
CONECT      O5     1 P
CONECT      P      4 O5   O3   O4   O2
CONECT      O3     2 P    H3
CONECT      O4     2 P    C42
CONECT      C42    4 O4   C43  H4   H5
CONECT      C43    4 C42  N1   H6   H7
CONECT      N1     4 C43  C46  C45  C44
CONECT      C46    4 N1   H8   H9   H10
CONECT      C45    4 N1   H11  H12  H13
CONECT      C44    4 N1   H14  H15  H16
CONECT      O2     2 P    C41
CONECT      C41    4 O2   C16  H17  H18
CONECT      C16    4 N    C41  C    H19
CONECT      C      4 C1   C16  O    H20
CONECT      O      2 C    H21
CONECT      C2     3 C1   C3   H22
CONECT      C3     4 C2   C4   H23  H24
CONECT      C4     4 C3   C5   H25  H26
CONECT      C5     4 C4   C6   H27  H28
CONECT      C6     4 C5   C7   H29  H30
CONECT      C7     4 C6   C8   H31  H32
CONECT      C8     4 C7   C9   H33  H34
CONECT      C9     4 C8   C10  H35  H36
CONECT      C10    4 C9   C11  H37  H38
CONECT      C11    4 C10  C12  H39  H40
CONECT      C12    4 C11  C13  H41  H42
CONECT      C13    4 C12  C14  H43  H44
CONECT      C14    4 C13  C15  H45  H46
CONECT      C15    4 C14  H47  H48  H49
CONECT      C17    3 O1   N    C18
CONECT      C18    4 C17  C19  H50  H51
CONECT      C19    4 C18  C20  H52  H53
CONECT      C20    4 C19  C21  H54  H55
CONECT      C21    4 C20  C22  H56  H57
CONECT      C22    4 C21  C23  H58  H59
CONECT      C23    4 C22  C24  H60  H61
CONECT      C24    4 C23  C25  H62  H63
CONECT      C25    4 C24  C26  H64  H65
CONECT      C26    4 C25  C27  H66  H67
CONECT      C27    4 C26  C28  H68  H69
CONECT      C28    4 C27  C29  H70  H71
CONECT      C29    4 C28  C30  H72  H73
CONECT      C30    4 C29  C31  H74  H75
CONECT      C31    3 C30  C32  H76
CONECT      C32    3 C31  C33  H77
CONECT      C33    4 C32  C34  H78  H79
CONECT      C34    4 C33  C35  H80  H81
CONECT      C35    4 C34  C36  H82  H83
CONECT      C36    4 C35  C37  H84  H85
CONECT      C37    4 C36  C38  H86  H87
CONECT      C38    4 C37  C39  H88  H89
CONECT      C39    4 C38  C40  H90  H91
CONECT      C40    4 C39  H92  H93  H94
CONECT      H1     1 N
CONECT      H2     1 C1
xxCONECT      H3     1 O3
CONECT      H4     1 C42
CONECT      H5     1 C42
CONECT      H6     1 C43
CONECT      H7     1 C43
CONECT      H8     1 C46
CONECT      H9     1 C46
CONECT      H10    1 C46
CONECT      H11    1 C45
CONECT      H12    1 C45
CONECT      H13    1 C45
CONECT      H14    1 C44
CONECT      H15    1 C44
CONECT      H16    1 C44
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C16
CONECT      H20    1 C
CONECT      H21    1 O
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 C7
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C8
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 C10
CONECT      H38    1 C10
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H41    1 C12
CONECT      H42    1 C12
CONECT      H43    1 C13
CONECT      H44    1 C13
CONECT      H45    1 C14
CONECT      H46    1 C14
CONECT      H47    1 C15
CONECT      H48    1 C15
CONECT      H49    1 C15
CONECT      H50    1 C18
CONECT      H52    1 C19
CONECT      H54    1 C20
CONECT      H55    1 C20
CONECT      H56    1 C21
CONECT      H57    1 C21
CONECT      H58    1 C22
CONECT      H59    1 C22
CONECT      H60    1 C23
CONECT      H61    1 C23
CONECT      H62    1 C24
CONECT      H63    1 C24
CONECT      H64    1 C25
CONECT      H65    1 C25
CONECT      H66    1 C26
CONECT      H67    1 C26
CONECT      H68    1 C27
CONECT      H69    1 C27
CONECT      H70    1 C28
CONECT      H71    1 C28
CONECT      H72    1 C29
CONECT      H73    1 C29
CONECT      H74    1 C30
CONECT      H75    1 C30
CONECT      H76    1 C31
CONECT      H77    1 C32
CONECT      H78    1 C33
CONECT      H79    1 C33
CONECT      H80    1 C34
CONECT      H81    1 C34
CONECT      H82    1 C35
CONECT      H83    1 C35
CONECT      H84    1 C36
CONECT      H85    1 C36
CONECT      H86    1 C37
CONECT      H87    1 C37
CONECT      H88    1 C38
CONECT      H89    1 C38
CONECT      H90    1 C39
CONECT      H91    1 C39
CONECT      H92    1 C40
CONECT      H93    1 C40
CONECT      H94    1 C40
CONECT      H51    1 C18
CONECT      H53    1 C19
END   
HET    3XU            150
HETSYN     3XU N_nervonoyl_D_erythro_sphingosylphosphorylcholine
HETNAM     3XU (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-
HETNAM   2 3XU 1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphado
HETNAM   3 3XU triacont- 23-en-1-aminium 4-oxide
FORMUL      3XU    C47 H94 N2 O6 P1 1+

RESIDUE   3XV     53
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   CAE  N3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   NAJ
CONECT      CAT    4 CAU  NAS  H3   H4
CONECT      CAU    4 CAT  CAV  H5   H6
CONECT      CAV    3 CAU  CBB  CAW
CONECT      CBB    3 CAV  CBA  H7
CONECT      CBA    3 CBB  CAZ  H8
CONECT      CAZ    3 CBA  CAY  H9
CONECT      CAY    3 CAZ  CAW  H10
CONECT      CAW    3 CAV  CAY  CAX
CONECT      CAX    4 CAW  NAS  H11  H12
CONECT      NAS    3 CAT  CAX  CAR
CONECT      CAR    4 NAS  CAB  H14  H15
CONECT      CAB    4 CAR  OAA  CAC  H16
CONECT      OAA    2 CAB  H17
CONECT      CAC    4 CAB  NAD  H18  H19
CONECT      NAD    3 CAC  CAE  H20
CONECT      CAE    3 C4   NAD  OAF
CONECT      OAF    1 CAE
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      NAJ    3 C6   CAK  H21
CONECT      CAK    4 NAJ  CAL  CAN  H22
CONECT      CAL    4 CAK  OAM  H23  H24
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 CAK  OAM  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CBB
CONECT      H8     1 CBA
CONECT      H9     1 CAZ
CONECT      H10    1 CAY
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAB
CONECT      H17    1 OAA
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 NAD
CONECT      H21    1 NAJ
CONECT      H22    1 CAK
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 CAN
CONECT      H26    1 CAN
END   
HET    3XV             53
HETNAM     3XV N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypr
HETNAM   2 3XV opyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
FORMUL      3XV    C20 H25 N5 O3

RESIDUE   3XW     67
CONECT      C4     3 C5   N3   SAZ
CONECT      C5     3 C4   C6   CAM
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAC    1 CBN
CONECT      CBN    4 FAC  FAD  FAE  CAT
CONECT      FAD    1 CBN
CONECT      FAE    1 CBN
CONECT      CAT    4 CBN  CBD  H1   H2
CONECT      CBD    3 CAT  SAZ  CAM
CONECT      SAZ    2 C4   CBD
CONECT      CAM    3 C5   CBD  H4
CONECT      C2     3 N1   N3   H5
CONECT      NAX    3 C6   CBK  H6
CONECT      CBK    4 NAX  CAO  CAN  H7
CONECT      CAO    4 CBK  CAQ  H8   H9
CONECT      CAQ    4 CAO  NBL  H10  H11
CONECT      CAN    4 CBK  CAP  H12  H13
CONECT      CAP    4 CAN  NBL  H14  H15
CONECT      NBL    3 CAQ  CAP  CAR
CONECT      CAR    4 NBL  CBE  H17  H18
CONECT      CBE    3 CAR  CBB  CAH
CONECT      CBB    3 CBE  CAA  CBG
CONECT      CAA    4 CBB  H19  H20  H21
CONECT      CAH    3 CBE  CAI  H22
CONECT      CAI    3 CAH  CBJ  H23
CONECT      CBJ    3 CAI  CBG  NBM
CONECT      CBG    3 CBB  CBJ  CAL
CONECT      CAL    3 CBG  CBC  H24
CONECT      CBC    3 CAL  CAF  NBM
CONECT      CAF    2 CBC  NAB
CONECT      NAB    1 CAF
CONECT      NBM    3 CBJ  CBC  CAS
CONECT      CAS    4 NBM  CBA  H25  H26
CONECT      CBA    3 CAS  CAJ  CAK
CONECT      CAJ    3 CBA  NAU  H27
CONECT      NAU    3 CAJ  NAY  H28
CONECT      NAY    2 NAU  CAK
CONECT      CAK    3 CBA  NAY  H29
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H4     1 CAM
CONECT      H5     1 C2
CONECT      H6     1 NAX
CONECT      H7     1 CBK
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAH
CONECT      H23    1 CAI
CONECT      H24    1 CAL
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAJ
CONECT      H28    1 NAU
CONECT      H29    1 CAK
END   
HET    3XW             67
HETSYN     3XW MI-503
HETNAM     3XW 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-tri
HETNAM   2 3XW fluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin
HETNAM   3 3XW -1-yl)methyl]-1H-indole-2-carbonitrile
FORMUL      3XW    C28 H27 F3 N8 S1

RESIDUE   3XX     18
CONECT      OAC    1 CAI
CONECT      CAI    3 OAC  CAH  CAJ
CONECT      CAH    3 CAI  OAD  CAG
CONECT      OAD    2 CAH  H1
CONECT      CAG    3 CAH  CAB  OAF
CONECT      CAB    4 CAG  H2   H3   H4
CONECT      OAF    2 CAG  CAJ
CONECT      CAJ    3 CAI  OAF  CAE
CONECT      CAE    3 CAJ  CAA  H5
CONECT      CAA    4 CAE  H6   H7   H8
CONECT      H1     1 OAD
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAE
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
END   
HET    3XX             18
HETNAM     3XX (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
FORMUL      3XX    C7 H8 O3

RESIDUE   3XY     54
CONECT      C4     3 C5   N3   SAV
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 C5   N1   NAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAB    1 CBG
CONECT      CBG    4 FAB  FAC  FAD  CAQ
CONECT      FAC    1 CBG
CONECT      FAD    1 CBG
CONECT      CAQ    4 CBG  CAY  H1   H2
CONECT      CAY    3 CAQ  SAV  CAK
CONECT      SAV    2 C4   CAY
CONECT      CAK    3 C5   CAY  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAT    3 C6   CBE  H5
CONECT      CBE    4 NAT  CAM  CAL  H6
CONECT      CAM    4 CBE  CAO  H7   H8
CONECT      CAO    4 CAM  NBF  H9   H10
CONECT      CAL    4 CBE  CAN  H11  H12
CONECT      CAN    4 CAL  NBF  H13  H14
CONECT      NBF    3 CAO  CAN  CAP
CONECT      CAP    4 NBF  CAW  H16  H17
CONECT      CAW    3 CAP  CAI  CAG
CONECT      CAI    3 CAW  CBA  H18
CONECT      CBA    3 CAI  CAJ  CBB
CONECT      CAJ    3 CBA  CAX  H19
CONECT      CAX    3 CAJ  CAE  NAU
CONECT      CAE    2 CAX  NAA
CONECT      NAA    1 CAE
CONECT      NAU    3 CAX  CBB  H20
CONECT      CBB    3 CBA  NAU  CAH
CONECT      CAH    3 CBB  CAG  H21
CONECT      CAG    3 CAW  CAH  H22
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAK
CONECT      H4     1 C2
CONECT      H5     1 NAT
CONECT      H6     1 CBE
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAI
CONECT      H19    1 CAJ
CONECT      H20    1 NAU
CONECT      H21    1 CAH
CONECT      H22    1 CAG
END   
HET    3XY             54
HETSYN     3XY MI-136
HETNAM     3XY 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-
HETNAM   2 3XY 4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitr
HETNAM   3 3XY ile
FORMUL      3XY    C23 H21 F3 N6 S1

RESIDUE   3XZ     64
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H1
CONECT      C15    3 C14  N17  C16
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    C5A
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 C2'  O4'  N9   H10
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H11
CONECT      N6     3 C6   H12  H13
CONECT      C5A    4 O1P  C4A  H14  H15
CONECT      C4A    4 C5A  C3A  O4A  H16
CONECT      C3A    4 C4A  O3A  C2A  H17
CONECT      O3A    2 C3A  H18
CONECT      C2A    4 C3A  C1A  H19  H20
CONECT      C1A    4 C2A  O4A  N19  H21
CONECT      O4A    2 C4A  C1A
CONECT      N19    3 C1A  C14  C18
CONECT      C14    3 C15  N19  N13
CONECT      N17    2 C15  C18
CONECT      C18    3 N19  N17  H22
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H23
CONECT      N11    2 C12  C16
CONECT      C16    3 C15  N11  N16
CONECT      N16    3 C16  H24  H25
CONECT      H1     1 C8
xxCONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 C2
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C5A
CONECT      H15    1 C5A
CONECT      H16    1 C4A
CONECT      H17    1 C3A
CONECT      H18    1 O3A
CONECT      H19    1 C2A
CONECT      H20    1 C2A
CONECT      H21    1 C1A
CONECT      H22    1 C18
CONECT      H23    1 C12
CONECT      H24    1 N16
CONECT      H25    1 N16
END   
HET    3XZ             64
HETNAM     3XZ bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetr
HETNAM   2 3XZ ahydrofuran-2-yl]methyl} hydrogen phosphate
FORMUL      3XZ    C20 H25 N10 O8 P1

RESIDUE   3Y0     98
CONECT      O2N    2 PN   H1
CONECT      PN     4 O2N  O1N  O3   O5D
CONECT      O1N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O5B  O1A  O2A
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H5
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H6
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H7   H8
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H9
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C2B    4 C1B  O2B  C3B  H10
CONECT      O2B    2 C2B  H11
CONECT      C3B    4 C4B  C2B  O3B  H12
CONECT      O3B    2 C3B  H13
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      C4D    4 C5D  C3D  O4D  H17
CONECT      C3D    4 C4D  O3D  C2D  H18
CONECT      O3D    2 C3D  H19
CONECT      C2D    4 C3D  C1D  O2D  H20
CONECT      C1D    4 C2D  O4D  S1   H21
CONECT      O4D    2 C4D  C1D
CONECT      S1     2 C1D  H22
CONECT      O2D    2 C2D  C1
CONECT      C1     4 O2D  C2   H23  H24
CONECT      C2     4 C1   C3   H25  H26
CONECT      C3     4 C2   C4   H27  H28
CONECT      C4     4 C3   C5   H29  H30
CONECT      C5     4 C4   C6   H31  H32
CONECT      C6     4 C5   C7   H33  H34
CONECT      C7     4 C6   C8   H35  H36
CONECT      C8     4 C7   C9   H37  H38
CONECT      C9     4 C8   C10  H39  H40
CONECT      C10    4 C9   C11  H41  H42
CONECT      C11    4 C10  C12  H43  H44
CONECT      C12    4 C11  C13  H45  H46
CONECT      C13    4 C12  H47  H48  H49
xxCONECT      H1     1 O2N
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C1B
CONECT      H6     1 C8A
CONECT      H7     1 N6A
CONECT      H8     1 N6A
CONECT      H9     1 C2A
CONECT      H10    1 C2B
CONECT      H11    1 O2B
CONECT      H12    1 C3B
CONECT      H13    1 O3B
xxCONECT      H14    1 O2A
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C4D
CONECT      H18    1 C3D
CONECT      H19    1 O3D
CONECT      H20    1 C2D
CONECT      H21    1 C1D
CONECT      H22    1 S1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H41    1 C10
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H44    1 C11
CONECT      H45    1 C12
CONECT      H46    1 C12
CONECT      H47    1 C13
CONECT      H48    1 C13
CONECT      H49    1 C13
END   
HET    3Y0             98
HETNAM     3Y0 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 3Y0 oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)
HETNAM   3 3Y0 -3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl h
HETNAM   4 3Y0 ydrogen phosphate
FORMUL      3Y0    C28 H49 N5 O13 P2 S1

RESIDUE   3Y1     42
CONECT      C1     2 C2   N1
CONECT      C2     4 C1   N3   H1   H2
CONECT      C4     3 C6   N3   O5
CONECT      C6     4 C4   C11  C7   N12
CONECT      C8     4 C9   C7   H3   H4
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    4 C6   C10  H9   H10
CONECT      C13    3 C15  N12  O14
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  N21
CONECT      C20    3 C15  C19  H11
CONECT      N1     1 C1
CONECT      N3     3 C2   C4   H12
CONECT      O5     1 C4
CONECT      C7     4 C6   C8   H13  H14
CONECT      N12    3 C6   C13  H15
CONECT      O14    1 C13
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  BR2
CONECT      C19    3 C20  C18  H17
CONECT      N21    3 C16  H18  H19
CONECT      BR2    1 C18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C20
CONECT      H12    1 N3
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 N12
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 N21
CONECT      H19    1 N21
END   
HET    3Y1             42
HETNAM     3Y1 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl
HETNAM   2 3Y1 }benzamide
FORMUL      3Y1    C16 H19 Br1 N4 O2

RESIDUE   3Y2     44
CONECT      C1     3 C2   N1   H1
CONECT      C2     4 C1   N3   H2   H3
CONECT      C4     3 C6   N3   O5
CONECT      C6     4 C4   C7   C11  N12
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C6   C10  H12  H13
CONECT      C13    3 N12  O14  C15
CONECT      N3     3 C2   C4   H14
CONECT      N1     2 C1   H15
CONECT      O5     1 C4
CONECT      N12    3 C6   C13  H16
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  N21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  CL2
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C15  C19  H19
CONECT      N21    3 C16  H20  H21
CONECT      CL2    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 N3
CONECT      H15    1 N1
CONECT      H16    1 N12
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N21
CONECT      H21    1 N21
END   
HET    3Y2             44
HETNAM     3Y2 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyc
HETNAM   2 3Y2 lohexyl)benzamide
FORMUL      3Y2    C16 H21 Cl1 N4 O2

RESIDUE   3Y3     64
CONECT      C13    3 C15  C14  H46
CONECT      C16    3 C15  C12  N17
CONECT      C15    3 C13  C16  C19
CONECT      C19    3 C15  N18  N20
CONECT      C21    3 C22  C26  H51
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H52
CONECT      C24    3 C23  C25  H53
CONECT      C11    3 C12  C8   C14
CONECT      C12    3 C16  C11  H45
CONECT      C34    3 C33  C35  CL1
CONECT      C27    4 C22  C3   H57  H56
CONECT      C33    3 C34  C32  H59
CONECT      C1     4 N2   C30  H40  H39
CONECT      N2     3 C1   C28  H41
CONECT      C3     4 C27  N4   C5   H42
CONECT      N4     3 C3   C28  H43
CONECT      C5     3 C3   N6   N9
CONECT      N6     3 C5   C7   H44
CONECT      C7     3 N6   C8   CL
CONECT      C8     3 C11  C7   N9
CONECT      N9     2 C5   C8
CONECT      CL     1 C7
CONECT      C14    3 C13  C11  H47
CONECT      N17    3 C16  N18  H48
CONECT      N18    2 C19  N17
CONECT      N20    3 C19  H49  H50
CONECT      C25    3 C24  C26  H54
CONECT      C26    3 C21  C25  H55
CONECT      C28    3 N2   N4   O29
CONECT      O29    1 C28
CONECT      C30    3 C1   C31  C35
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C33  C31  H58
CONECT      C35    3 C34  C30  H60
CONECT      CL1    1 C34
CONECT      C37    4 C31  N38  H62  H61
CONECT      N38    3 C37  H64  H63
CONECT      H46    1 C13
CONECT      H51    1 C21
CONECT      H52    1 C23
CONECT      H53    1 C24
CONECT      H45    1 C12
CONECT      H57    1 C27
CONECT      H56    1 C27
CONECT      H59    1 C33
CONECT      H40    1 C1
CONECT      H39    1 C1
CONECT      H41    1 N2
CONECT      H42    1 C3
CONECT      H43    1 N4
CONECT      H44    1 N6
CONECT      H47    1 C14
CONECT      H48    1 N17
CONECT      H49    1 N20
CONECT      H50    1 N20
CONECT      H54    1 C25
CONECT      H55    1 C26
CONECT      H58    1 C32
CONECT      H60    1 C35
CONECT      H62    1 C37
CONECT      H61    1 C37
CONECT      H64    1 N38
CONECT      H63    1 N38
END   
HET    3Y3             64
HETNAM     3Y3 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imid
HETNAM   2 3Y3 azol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobe
HETNAM   3 3Y3 nzyl]urea
FORMUL      3Y3    C27 H26 Cl2 N8 O1

RESIDUE   3Y4     68
CONECT      C17    4 C16  C20  H1   H2
CONECT      C16    3 C17  C7   C14
CONECT      C20    4 C17  C23  H3   H4
CONECT      C23    3 C20  O24  N25
CONECT      C12    3 N8   N11  H5
CONECT      C27    4 N25  C29  C43  H6
CONECT      C33    3 C32  C35  H7
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C14
CONECT      C3     3 C2   C5   H8
CONECT      C5     3 C3   C7   H9
CONECT      C7     3 C16  C5   N8
CONECT      N8     3 C12  C7   N9
CONECT      N9     2 N8   N10
CONECT      N10    2 N9   N11
CONECT      N11    2 C12  N10
CONECT      C14    3 C16  C2   H10
CONECT      O24    1 C23
CONECT      N25    3 C23  C27  H11
CONECT      C29    4 C27  C32  H12  H13
CONECT      C32    3 C33  C29  C41
CONECT      C35    3 C33  C37  H14
CONECT      C37    3 C35  C39  H15
CONECT      C39    3 C37  C41  H16
CONECT      C41    3 C32  C39  H17
CONECT      C43    3 C27  N44  N49
CONECT      N44    3 C43  C46  H18
CONECT      C46    3 N44  C47  C50
CONECT      C47    3 C46  CL2  N49
CONECT      CL2    1 C47
CONECT      N49    2 C43  C47
CONECT      C50    3 C46  C51  C58
CONECT      C51    3 C50  C53  H20
CONECT      C53    3 C51  C55  H21
CONECT      C55    3 C53  C56  N60
CONECT      C56    3 C55  C58  H22
CONECT      C58    3 C50  C56  H23
CONECT      N60    3 C55  C62  H24
CONECT      C62    3 N60  O63  O64
CONECT      O63    1 C62
CONECT      O64    2 C62  C65
CONECT      C65    4 O64  H25  H26  H27
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C12
CONECT      H6     1 C27
CONECT      H7     1 C33
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C14
CONECT      H11    1 N25
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C35
CONECT      H15    1 C37
CONECT      H16    1 C39
CONECT      H17    1 C41
CONECT      H18    1 N44
CONECT      H20    1 C51
CONECT      H21    1 C53
CONECT      H22    1 C56
CONECT      H23    1 C58
CONECT      H24    1 N60
CONECT      H25    1 C65
CONECT      H26    1 C65
CONECT      H27    1 C65
END   
HET    3Y4             68
HETNAM     3Y4 methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetra
HETNAM   2 3Y4 zol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imid
HETNAM   3 3Y4 azol-5-yl}phenyl)carbamate
FORMUL      3Y4    C29 H26 Cl2 N8 O3

RESIDUE   3Y5     64
CONECT      N14    2 C13  C10
CONECT      C13    3 N14  C16  C12
CONECT      C18    3 C19  C36  H53
CONECT      C17    3 C16  C37  H52
CONECT      C16    3 C13  C17  C19
CONECT      C19    3 C18  C16  H54
CONECT      C20    3 N9   N21  O22
CONECT      C23    4 C24  N21  H56  H57
CONECT      C24    3 C23  C25  C29
CONECT      C12    3 C13  N11  CL
CONECT      C27    3 C26  C28  H59
CONECT      C1     3 C2   C6   H42
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H43
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   H45
CONECT      C6     3 C1   C5   H46
CONECT      C7     4 C2   C8   H48  H47
CONECT      C8     4 C7   N9   C10  H49
CONECT      N9     3 C20  C8   H50
CONECT      C10    3 N14  C8   N11
CONECT      N11    3 C12  C10  H51
CONECT      CL     1 C12
CONECT      N21    3 C20  C23  H55
CONECT      O22    1 C20
CONECT      C25    3 C24  C26  N31
CONECT      C26    3 C27  C25  H58
CONECT      C28    3 C27  C29  CL2
CONECT      C29    3 C24  C28  H60
CONECT      CL2    1 C28
CONECT      N31    3 C25  C32  N35
CONECT      C32    3 N31  N33  H61
CONECT      N33    2 C32  N34
CONECT      N34    2 N33  N35
CONECT      N35    2 N31  N34
CONECT      C36    3 C18  C37  C40
CONECT      C37    3 C17  C36  N38
CONECT      N38    3 C37  N39  H62
CONECT      N39    2 N38  C40
CONECT      C40    3 C36  N39  N41
CONECT      N41    3 C40  H63  H64
CONECT      H53    1 C18
CONECT      H52    1 C17
CONECT      H54    1 C19
CONECT      H56    1 C23
CONECT      H57    1 C23
CONECT      H59    1 C27
CONECT      H42    1 C1
CONECT      H43    1 C3
CONECT      H44    1 C4
CONECT      H45    1 C5
CONECT      H46    1 C6
CONECT      H48    1 C7
CONECT      H47    1 C7
CONECT      H49    1 C8
CONECT      H50    1 N9
CONECT      H51    1 N11
CONECT      H55    1 N21
CONECT      H58    1 C26
CONECT      H60    1 C29
CONECT      H61    1 C32
CONECT      H62    1 N38
CONECT      H63    1 N41
CONECT      H64    1 N41
END   
HET    3Y5             64
HETNAM     3Y5 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imid
HETNAM   2 3Y5 azol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-
HETNAM   3 3Y5 yl)benzyl]urea
FORMUL      3Y5    C27 H23 Cl2 N11 O1

RESIDUE   3Y6     63
CONECT      N      3 CA   CAK  H1
CONECT      CA     4 N    C    CAO  H2
CONECT      C      3 CA   O    NAX
CONECT      O      1 C
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAC  NAJ
CONECT      CAC    3 CAB  OAD  NAE
CONECT      OAD    1 CAC
CONECT      NAE    3 CAC  CAF  CAH
CONECT      CAF    4 NAE  CAG  H3   H4
CONECT      CAG    4 CAF  H5   H6   H7
CONECT      CAH    3 NAE  CAI  H8
CONECT      CAI    3 CAH  NAJ  H9
CONECT      NAJ    3 CAB  CAI  CAK
CONECT      CAK    3 N    NAJ  OAL
CONECT      OAL    1 CAK
CONECT      CAO    3 CA   CAP  CAU
CONECT      CAP    3 CAO  CAQ  H10
CONECT      CAQ    3 CAP  CAR  H11
CONECT      CAR    3 CAQ  OAS  CAT
CONECT      OAS    2 CAR  H12
CONECT      CAT    3 CAR  CAU  H13
CONECT      CAU    3 CAO  CAT  H14
CONECT      NAX    3 C    CAY  H15
CONECT      CAY    4 NAX  BAY  CBC  H16
CONECT      BAY    3 CAY  OBB  OBA
CONECT      OBB    2 BAY  H17
CONECT      OBA    2 BAY  H18
CONECT      CBC    4 CAY  CBD  H19  H20
CONECT      CBD    3 CBC  CBE  CBF
CONECT      CBE    3 CBD  CBI  H21
CONECT      CBI    3 CBE  CBJ  CBH
CONECT      CBJ    3 CBI  OBL  OBK
CONECT      OBL    1 CBJ
CONECT      OBK    2 CBJ  H22
CONECT      CBH    3 CBI  CBG  H23
CONECT      CBG    3 CBH  CBF  H24
CONECT      CBF    3 CBD  CBG  H25
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 OAS
CONECT      H13    1 CAT
CONECT      H14    1 CAU
CONECT      H15    1 NAX
CONECT      H16    1 CAY
CONECT      H17    1 OBB
CONECT      H18    1 OBA
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CBE
CONECT      H22    1 OBK
CONECT      H23    1 CBH
CONECT      H24    1 CBG
CONECT      H25    1 CBF
END   
HET    3Y6             63
HETNAM     3Y6 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-
HETNAM   2 3Y6 dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-
HETNAM   3 3Y6 hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
FORMUL      3Y6    C24 H25 B1 N4 O9

RESIDUE   3Y7     28
CONECT      N      3 C    H1   H2
CONECT      C      3 N    C9   C1
CONECT      C9     3 C    N3   C8
CONECT      N3     2 C9   O1
CONECT      O1     2 N3   N2
CONECT      N2     2 O1   C8
CONECT      C8     3 C9   N2   C3
CONECT      C3     3 C8   C2   N1
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C    C2   H4
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C6   H5   H6
CONECT      C6     4 C7   O    H7   H8
CONECT      O      2 C6   C5
CONECT      C5     4 O    C4   H9   H10
CONECT      C4     4 N1   C5   H11  H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C4
END   
HET    3Y7             28
HETNAM     3Y7 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
FORMUL      3Y7    C10 H12 N4 O2

RESIDUE   3Y8    125
CONECT      C48    4 C13  C49  H1   H2
CONECT      C47    4 C12  C21  H3   H4
CONECT      C43    3 C42  O44  O45
CONECT      C42    4 C43  C41  H5   H6
CONECT      C41    4 C42  C8   H7   H8
CONECT      C38    3 C37  O39  O40
CONECT      C37    4 C38  C7   H9   H10
CONECT      C36    4 C7   H11  H12  H13
CONECT      C35    4 C5   H14  H15  H16
CONECT      C32    3 C31  O34  O33
CONECT      C31    4 C32  C30  H17  H18
CONECT      C2     4 C1   C3   C25  C26
CONECT      C1     4 C2   C19  C20  N21
CONECT      C4     3 C5   C3   N21
CONECT      C5     3 C35  C4   C6
CONECT      C7     4 C37  C36  C8   C6
CONECT      C8     4 C41  C7   C9   H19
CONECT      C6     4 C5   C7   N22  H20
CONECT      C3     4 C2   C4   C30  H21
CONECT      C11    4 C12  C24  N23  C10
CONECT      C12    3 C47  C11  C13
CONECT      C13    3 C48  C12  C14
CONECT      C14    3 C13  C15  N23
CONECT      C15    4 C14  C16  H22  H23
CONECT      C16    4 C15  C17  N24  H24
CONECT      C17    4 C16  C18  C55  C54
CONECT      C18    4 C17  C19  C60  H25
CONECT      C19    4 C1   C18  N24  H26
CONECT      C20    4 C1   H27  H28  H29
CONECT      C21    3 C47  O23  O22
CONECT      C24    4 C11  H30  H31  H32
CONECT      C25    4 C2   H33  H34  H35
CONECT      C26    4 C2   C27  H36  H37
CONECT      O59    2 C57  H38
CONECT      C57    3 O59  O58  C56
CONECT      O58    1 C57
CONECT      C56    3 C57  C55  H39
CONECT      C55    3 C17  C56  H40
CONECT      C54    4 C17  H41  H42  H43
CONECT      C60    4 C18  C61  H44  H45
CONECT      C61    3 C60  O62  O63
CONECT      O62    2 C61  H46
CONECT      O63    1 C61
CONECT      N24    3 C16  C19  H47
CONECT      N23    2 C11  C14
CONECT      C49    4 C48  C50  H49  H50
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50  H51
CONECT      O23    1 C21
CONECT      O22    2 C21  H52
CONECT      C10    4 C11  C9   H53  H54
CONECT      C9     3 C8   C10  N22
CONECT      N22    2 C6   C9
CONECT      O44    2 C43  H55
CONECT      O45    1 C43
CONECT      O39    2 C38  H56
CONECT      O40    1 C38
CONECT      N21    3 C1   C4   H57
CONECT      C27    3 C26  O28  O29
CONECT      O28    2 C27  H58
CONECT      O29    1 C27
CONECT      C30    4 C31  C3   H59  H60
CONECT      O34    1 C32
CONECT      O33    2 C32  H61
CONECT      H1     1 C48
CONECT      H2     1 C48
CONECT      H3     1 C47
CONECT      H4     1 C47
CONECT      H5     1 C42
CONECT      H6     1 C42
CONECT      H7     1 C41
CONECT      H8     1 C41
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C36
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C8
CONECT      H20    1 C6
CONECT      H21    1 C3
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 O59
CONECT      H39    1 C56
CONECT      H40    1 C55
CONECT      H41    1 C54
CONECT      H42    1 C54
CONECT      H43    1 C54
CONECT      H44    1 C60
CONECT      H45    1 C60
CONECT      H46    1 O62
CONECT      H47    1 N24
CONECT      H49    1 C49
CONECT      H50    1 C49
CONECT      H51    1 O52
CONECT      H52    1 O22
CONECT      H53    1 C10
CONECT      H54    1 C10
CONECT      H55    1 O44
CONECT      H56    1 O39
CONECT      H57    1 N21
CONECT      H58    1 O28
CONECT      H59    1 C30
CONECT      H60    1 C30
CONECT      H61    1 O33
END   
HET    3Y8            125
HETNAM     3Y8 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis
HETNAM   2 3Y8 (2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-
HETNAM   3 3Y8 1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene
HETNAM   4 3Y8 -prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorri
HETNAM   5 3Y8 n-8-yl]propanoic acid
FORMUL      3Y8    C45 H60 N4 O16

RESIDUE   3Y9     58
CONECT      C13    3 C15  C12  H1
CONECT      C15    3 C13  C33  H2
CONECT      C17    3 C12  O18  N19
CONECT      C20    4 C21  N19  C26  H3
CONECT      C21    4 C20  C22  H4   H5
CONECT      N1     2 C9   C2
CONECT      C6     3 C7   N5   C29
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   C4
CONECT      C9     3 N1   C8   N5
CONECT      C14    3 C16  C12  H7
CONECT      C16    3 C14  C33  H8
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H9
CONECT      C4     3 C8   N3   O10
CONECT      N5     3 C6   C9   H10
CONECT      O10    1 C4
CONECT      N11    3 C2   H11  H12
CONECT      C12    3 C13  C17  C14
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H16
CONECT      O25    1 C23
CONECT      C26    3 C20  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H17
CONECT      C29    4 C6   C30  H18  H19
CONECT      C30    4 C29  C31  H20  H21
CONECT      C31    4 C30  C32  H22  H23
CONECT      C32    4 C31  C33  H24  H25
CONECT      C33    3 C15  C16  C32
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C7
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 N3
CONECT      H10    1 N5
CONECT      H11    1 N11
CONECT      H12    1 N11
CONECT      H13    1 N19
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 O24
CONECT      H17    1 O28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
END   
HET    3Y9             58
HETNAM     3Y9 N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyr
HETNAM   2 3Y9 imidin-6-yl)butyl]benzoyl}-L-glutamic acid
FORMUL      3Y9    C22 H25 N5 O6

RESIDUE   3YA     57
CONECT      C13    3 C12  C15  H1
CONECT      C14    3 C16  C12  H2
CONECT      C16    3 C14  C33  H3
CONECT      N1     3 C2   C9   H25
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C8   O10
CONECT      S5     2 C6   C9
CONECT      C6     3 S5   C7   C29
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N1   S5   C8
CONECT      O10    1 C4
CONECT      N11    3 C2   H6   H7
CONECT      C12    3 C13  C14  C17
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H8
CONECT      C20    4 N19  C21  C26  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H14
CONECT      O25    1 C23
CONECT      C26    3 C20  O27  O28
CONECT      O27    2 C26  H15
CONECT      O28    1 C26
CONECT      C29    4 C6   C30  H16  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C30  C32  H20  H21
CONECT      C32    4 C31  C33  H22  H23
CONECT      C33    3 C16  C32  C15
CONECT      C15    3 C13  C33  H24
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H5     1 C7
CONECT      H6     1 N11
CONECT      H7     1 N11
CONECT      H8     1 N19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 O24
CONECT      H15    1 O27
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C15
CONECT      H25    1 N1
END   
HET    3YA             57
HETNAM     3YA N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidi
HETNAM   2 3YA n-6-yl)butyl]benzoyl}-L-glutamic acid
FORMUL      3YA    C22 H24 N4 O6 S1

RESIDUE   3YB     55
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C8   O10
CONECT      N5     3 C6   C9   H2
CONECT      C6     3 N5   C7   C29
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N1   N5   C8
CONECT      O10    1 C4
CONECT      N11    3 C2   H4   H5
CONECT      C12    3 C13  C16  H6
CONECT      C13    3 C12  S14  C17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  C16  H7
CONECT      C16    3 C12  C15  C32
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H8
CONECT      C20    4 N19  C21  C26  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H14
CONECT      O25    1 C23
CONECT      C26    3 C20  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H15
CONECT      C29    4 C6   C30  H16  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C30  C32  H20  H21
CONECT      C32    4 C16  C31  H22  H23
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 N19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 O24
CONECT      H15    1 O28
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    3YB             55
HETNAM     3YB N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]py
HETNAM   2 3YB rimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic a
HETNAM   3 3YB cid
FORMUL      3YB    C20 H23 N5 O6 S1

RESIDUE   3YC     55
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C8   O10
CONECT      N5     3 C6   C9   H2
CONECT      C6     3 N5   C7   C29
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N1   N5   C8
CONECT      O10    1 C4
CONECT      N11    3 C2   H4   H5
CONECT      C12    3 C13  C16  H6
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  S15  H7
CONECT      S15    2 C14  C16
CONECT      C16    3 C12  S15  C32
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H8
CONECT      C20    4 N19  C21  C26  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H14
CONECT      C26    3 C20  O27  O28
CONECT      O27    2 C26  H15
CONECT      O28    1 C26
CONECT      C29    4 C6   C30  H16  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C30  C32  H20  H21
CONECT      C32    4 C16  C31  H22  H23
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 N19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 O25
CONECT      H15    1 O27
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    3YC             55
HETNAM     3YC (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-
HETNAM   2 3YC d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pent
HETNAM   3 3YC anedioic acid
FORMUL      3YC    C20 H23 N5 O6 S1

RESIDUE   3YD     54
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C8   O10
CONECT      N5     3 C6   C9   H2
CONECT      C6     3 N5   C7   C29
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N1   N5   C8
CONECT      O10    1 C4
CONECT      N11    3 C2   H4   H5
CONECT      C12    4 C13  C17  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C29  H14  H15
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H16
CONECT      C20    4 N19  C21  C26  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    4 C21  C23  H20  H21
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H22
CONECT      C26    3 C20  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H23
CONECT      C29    4 C6   C16  H24  H25
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 O25
CONECT      H23    1 O28
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    3YD             54
HETNAM     3YD (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]py
HETNAM   2 3YD rimidin-6-yl)heptanamido)pentanedioic acid
FORMUL      3YD    C18 H25 N5 O6

RESIDUE   3YE     57
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C8   O10
CONECT      N5     3 C6   C9   H2
CONECT      C6     3 N5   C7   C29
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N1   N5   C8
CONECT      O10    1 C4
CONECT      N11    3 C2   H4   H5
CONECT      C12    4 C13  C17  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H12
CONECT      C20    4 N19  C21  C26  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  C23  H16  H17
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H18
CONECT      C26    3 C20  O27  O28
CONECT      O27    2 C26  H19
CONECT      O28    1 C26
CONECT      C29    4 C6   C30  H20  H21
CONECT      C30    4 C29  C16  H22  H23
CONECT      C16    4 C30  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 O25
CONECT      H19    1 O27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C15
END   
HET    3YE             57
HETNAM     3YE (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]py
HETNAM   2 3YE rimidin-6-yl)octanamido)pentanedioic acid
FORMUL      3YE    C19 H27 N5 O6

RESIDUE   3YF     52
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C8   O10
CONECT      N5     3 C6   C9   H2
CONECT      C6     3 N5   C7   C29
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N1   N5   C8
CONECT      O10    1 C4
CONECT      N11    3 C2   H4   H5
CONECT      C12    3 C13  C16  H6
CONECT      C13    3 C12  S14  C17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  C16  H7
CONECT      C16    3 C12  C15  C31
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H8
CONECT      C20    4 N19  C21  C26  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H14
CONECT      O25    1 C23
CONECT      C26    3 C20  O27  O28
CONECT      O27    2 C26  H15
CONECT      O28    1 C26
CONECT      C29    4 C6   C30  H16  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C16  C30  H20  H21
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 N19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 O24
CONECT      H15    1 O27
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
END   
HET    3YF             52
HETNAM     3YF (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-
HETNAM   2 3YF d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-
HETNAM   3 3YF pentanedioic acid
FORMUL      3YF    C19 H21 N5 O6 S1

RESIDUE   3YG     52
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   N11
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C8   O10
CONECT      C6     3 N5   C7   C29
CONECT      C8     3 C4   C7   C9
CONECT      N5     3 C6   C9   H2
CONECT      C7     3 C6   C8   H3
CONECT      C9     3 N1   C8   N5
CONECT      O10    1 C4
CONECT      N11    3 C2   H4   H5
CONECT      C12    3 C13  C16  H6
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  S15  H7
CONECT      S15    2 C14  C16
CONECT      C16    3 C12  S15  C31
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H8
CONECT      C20    4 N19  C21  C26  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H14
CONECT      O25    1 C23
CONECT      C26    3 C20  O27  O28
CONECT      O27    2 C26  H15
CONECT      O28    1 C26
CONECT      C29    4 C6   C30  H16  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C16  C30  H20  H21
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 N19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 O24
CONECT      H15    1 O27
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
END   
HET    3YG             52
HETNAM     3YG (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-
HETNAM   2 3YG d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-
HETNAM   3 3YG pentanedioic acid
FORMUL      3YG    C19 H21 N5 O6 S1

RESIDUE   3YH     52
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   C11  N39
CONECT      C11    3 C10  C12  C41
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  S27
CONECT      S27    4 C26  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27 HN30 HN3B
CONECT      N39    2 C10  O40
CONECT      O40    2 N39  C41
CONECT      C41    3 C11  O40  H41
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN30    1 N30
CONECT     HN3B    1 N30
CONECT      H41    1 C41
END   
HET    3YH             52
HETNAM     3YH 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)
HETNAM   2 3YH -1,2-oxazole-4-carboxamide
FORMUL      3YH    C23 H19 N5 O4 S1

RESIDUE   3YI     99
CONECT      C1     3 O1   C2   C9
CONECT      N1     3 C2   C15  H1
CONECT      O1     2 C1   H2
CONECT      C2     3 C1   N1   C3
CONECT      O2     2 C8   H3
CONECT      C3     3 C2   C4   C38
CONECT      O3     2 C6   C12
CONECT      C4     3 C3   C10  O12
CONECT      O4     1 C11
CONECT      C5     3 C6   C10  C11
CONECT      O5     2 C12  C29
CONECT      C6     3 O3   C5   C7
CONECT      O6     2 C27  C37
CONECT      C7     3 C6   C8   C14
CONECT      O7     2 C25  C35
CONECT      C8     3 O2   C7   C9
CONECT      O8     1 C35
CONECT      C9     3 C1   C8   C10
CONECT      O9     2 C23  H4
CONECT      C10    3 C4   C5   C9
CONECT      O10    2 C21  H5
CONECT      C11    3 O4   C5   C12
CONECT      O11    1 C15
CONECT      C12    4 O3   O5   C11  C13
CONECT      O12    2 C4   H6
CONECT      C13    4 C12  H7   H8   H9
CONECT      O13    1 C38
CONECT      C14    4 C7   H10  H11  H12
CONECT      C15    3 N1   O11  C16
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    4 C19  C21  C31  H16
CONECT      C21    4 O10  C20  C22  H17
CONECT      C22    4 C21  C23  C32  H18
CONECT      C23    4 O9   C22  C24  H19
CONECT      C24    4 C23  C25  C33  H20
CONECT      C25    4 O7   C24  C26  H21
CONECT      C26    4 C25  C27  C34  H22
CONECT      C27    4 O6   C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 O5   C28  H26
CONECT      C30    4 C16  H28  H29  H30
CONECT      C31    4 C20  H31  H32  H33
CONECT      C32    4 C22  H34  H35  H36
CONECT      C33    4 C24  H37  H38  H39
CONECT      C34    4 C26  H40  H41  H42
CONECT      C35    3 O7   O8   C36
CONECT      C36    4 C35  H43  H44  H45
CONECT      C37    4 O6   H46  H47  H48
CONECT      C38    3 C3   O13  H49
CONECT      H1     1 N1
CONECT      H2     1 O1
CONECT      H3     1 O2
CONECT      H4     1 O9
CONECT      H5     1 O10
CONECT      H6     1 O12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H26    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C34
CONECT      H43    1 C36
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C37
CONECT      H47    1 C37
CONECT      H48    1 C37
CONECT      H49    1 C38
END   
HET    3YI             99
HETSYN     3YI 3-formyl rifamycin SV
HETNAM     3YI (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-form
HETNAM   2 3YI yl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,
HETNAM   3 3YI 22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentad
HETNAM   4 3YI eca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl aceta
HETNAM   5 3YI te
FORMUL      3YI    C38 H47 N1 O13

RESIDUE   3YJ     90
CONECT      N1     3 C29  C30  C31
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C10  C1
CONECT      C7     4 C5   C8   H2   H3
CONECT      C8     4 C7   C19  C9   H4
CONECT      C10    4 C6   C14  C9   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C15    4 C11  C16  H8   H9
CONECT      C17    4 C12  C16  O2   H10
CONECT      C20    4 C21  C19  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C23  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C26    4 C25  C27  H19  H20
CONECT      C28    4 C27  C29  H21  H22
CONECT      C1     3 C6   C2   H23
CONECT      C11    4 C15  C12  C9   H24
CONECT      C12    4 C13  C17  C11  C18
CONECT      C14    4 C10  C13  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C18    4 C12  H29  H30  H31
CONECT      C19    4 C8   C20  H32  H33
CONECT      C2     3 C1   C3   H34
CONECT      C23    4 C22  C24  H35  H36
CONECT      C25    4 C24  C26  H37  H38
CONECT      C27    4 C26  C28  H39  H40
CONECT      C29    3 N1   C28  O3
CONECT      C3     3 C4   C2   O1
CONECT      C30    4 N1   H41  H42  H43
CONECT      C31    4 N1   C32  H44  H45
CONECT      C32    4 C31  C33  H46  H47
CONECT      C33    4 C32  H48  H49  H50
CONECT      C9     4 C8   C10  C11  H51
CONECT      O1     2 C3   H52
CONECT      O2     2 C17  H53
CONECT      O3     1 C29
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C1
CONECT      H24    1 C11
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C2
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 C32
CONECT      H47    1 C32
CONECT      H48    1 C33
CONECT      H49    1 C33
CONECT      H50    1 C33
CONECT      H51    1 C9
CONECT      H52    1 O1
CONECT      H53    1 O2
END   
HET    3YJ             90
HETNAM     3YJ 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N
HETNAM   2 3YJ -methyl-N-propylundecanamide
FORMUL      3YJ    C33 H53 N O3

RESIDUE   3YM     28
CONECT      CAN    4 OAM  H1   H11  H3
CONECT      OAM    2 CAN  CAJ
CONECT      CAJ    3 OAM  CD2  CAK
CONECT      CD2    3 CAJ  CG   H4
CONECT      CAK    3 CAJ  OAL  CAI
CONECT      OAL    2 CAK  H5
CONECT      CAI    3 CAK  CD1  H6
CONECT      CD1    3 CAI  CG   H7
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H8   H9
CONECT      CA     4 CB   C    N    H10
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      H1     1 CAN
CONECT      H11    1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CD2
CONECT      H5     1 OAL
CONECT      H6     1 CAI
CONECT      H7     1 CD1
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3YM             28
HETNAM     3YM 3-methoxy-L-tyrosine
FORMUL      3YM    C10 H13 N1 O4

RESIDUE   3YN     58
CONECT      O4P    2 P2   H1
CONECT      P2     4 O4P  O3P  O1   OPP
CONECT      O3P    1 P2
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   H7
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H8   H9   H10
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H11
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H12  H13
CONECT      C4'    4 C5'  O4'  C3'  H14
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H15
CONECT      O3'    2 C3'  H16
CONECT      C2'    4 C3'  C1'  H17  H18
CONECT      C1'    4 O4'  C2'  N11  H19
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H20
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H21  H22  H23
CONECT      C61    3 N11  C51  H24
xxCONECT      H1     1 O4P
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
xxCONECT      H11    1 O2P
CONECT      H12    1 C5'
CONECT      H13    1 C5'
CONECT      H14    1 C4'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 C1'
CONECT      H20    1 N31
CONECT      H21    1 C5A
CONECT      H22    1 C5A
CONECT      H23    1 C5A
CONECT      H24    1 C61
END   
HET    3YN             58
HETSYN     3YN TDP-4-keto-D-olivose
HETNAM     3YN [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro
HETNAM   2 3YN pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,4R,6
HETNAM   3 3YN R)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl dih
HETNAM   4 3YN ydrogen diphosphate
FORMUL      3YN    C16 H24 N2 O14 P2

RESIDUE   3YO     62
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   F20
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   H6
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  S19
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C13  C17  S19
CONECT      S19    2 C11  C18
CONECT      F20    1 C6
CONECT      C21    3 C3   C22  N28
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  N29
CONECT      C24    3 C23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  N28  H27
CONECT      N28    2 C21  N26
CONECT      N29    3 C23  C30  H13
CONECT      C30    3 N29  C31  N34
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  N33  C38
CONECT      N33    3 C32  N34  C35
CONECT      N34    2 C30  N33
CONECT      C35    4 N33  C36  H15  H16
CONECT      C36    4 C35  N37  H17  H18
CONECT      N37    3 C36  C38  C39
CONECT      C38    4 C32  N37  H20  H21
CONECT      C39    4 N37  H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N8
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C22
CONECT      H27    1 N26
CONECT      H13    1 N29
CONECT      H14    1 C31
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H20    1 C38
CONECT      H21    1 C38
CONECT      H22    1 C39
CONECT      H23    1 C39
CONECT      H24    1 C39
END   
HET    3YO             62
HETNAM     3YO N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydro
HETNAM   2 3YO pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyr
HETNAM   3 3YO idazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
FORMUL      3YO    C27 H24 F1 N7 O2 S1

RESIDUE   3YP     26
CONECT      CAF    4 CAC  CAK HAF1 HAF2
CONECT      CAC    4 CAF  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAG HAD1 HAD2
CONECT      CAG    4 CAD  CAK HAG1 HAG2
CONECT      CAK    4 CAF  CAG  CAH  HAK
CONECT      CAH    4 CAK  CAE HAH1 HAH2
CONECT      CAE    4 CAH  CAJ HAE1 HAE2
CONECT      CAJ    3 CAE  OAA  NAI
CONECT      OAA    1 CAJ
CONECT      NAI    3 CAJ  OAB  HAI
CONECT      OAB    2 NAI  HAB
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAK    1 CAK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAI    1 NAI
CONECT      HAB    1 OAB
END   
HET    3YP             26
HETNAM     3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE
FORMUL      3YP    C8 H15 N1 O2

RESIDUE   3YQ     29
CONECT      O5     2 P1   H1
CONECT      P1     4 O5   O6   O2   C6
CONECT      O6     2 P1   H2
CONECT      O2     1 P1
CONECT      C6     4 P1   P2   N1   H3
CONECT      P2     4 C6   O3   O1   O4
CONECT      O3     1 P2
CONECT      O1     2 P2   H4
CONECT      O4     2 P2   H5
CONECT      N1     3 C6   C1   H6
CONECT      C1     3 N1   N2   C2
CONECT      N2     2 C1   C5
CONECT      C5     3 N2   C4   H7
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C1   C3   C7
CONECT      C7     4 C2   H10  H11  H12
xxCONECT      H1     1 O5
xxCONECT      H2     1 O6
CONECT      H3     1 C6
xxCONECT      H4     1 O1
xxCONECT      H5     1 O4
CONECT      H6     1 N1
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
END   
HET    3YQ             29
HETNAM     3YQ {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphoni
HETNAM   2 3YQ c acid)
FORMUL      3YQ    C7 H12 N2 O6 P2

RESIDUE   3YR     44
CONECT      O2     1 C10
CONECT      C9     3 C8   C10  N4
CONECT      C8     3 C9   S    H1
CONECT      C10    3 O2   C9   N1
CONECT      C11    3 C12  N1   C15
CONECT      C12    3 C11  N2   H2
CONECT      C7     3 C6   S    N4
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   F2
CONECT      C6     3 C7   C5   C1
CONECT      O1     2 C15  C16
CONECT      C1     3 C2   C6   F1
CONECT      S      2 C8   C7
CONECT      N4     2 C9   C7
CONECT      F2     1 C5
CONECT      F1     1 C1
CONECT      N1     3 C10  C11  H6
CONECT      C15    3 C11  O1   C14
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  N2   H8
CONECT      N2     2 C12  C13
CONECT      C16    4 O1   C19  C17  H9
CONECT      C19    4 C16  N3   H10  H11
CONECT      N3     3 C19  C18  H12
CONECT      C18    4 N3   C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      H1     1 C8
CONECT      H2     1 C12
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 N1
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 N3
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C17
END   
HET    3YR             44
HETNAM     3YR 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]py
HETNAM   2 3YR ridin-3-yl}-1,3-thiazole-4-carboxamide
FORMUL      3YR    C19 H16 F2 N4 O2 S1

RESIDUE   3YS     43
CONECT      O1     1 C12
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   C11
CONECT      C1     4 C2   S    H2   H3
CONECT      N1     3 C    H4   H5
CONECT      C5     4 C6   C4   C2   N
CONECT      C4     4 C5   O    H6   H7
CONECT      C3     4 C2   O    H8   H9
CONECT      C2     4 C1   C5   C3   H10
CONECT      F1     1 C15
CONECT      C15    3 F1   C14  C16
CONECT      C14    3 C15  N3   H11
CONECT      N3     2 C14  C13
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C13  H13
CONECT      C13    3 N3   C17  C12
CONECT      C12    3 O1   C13  N2
CONECT      N2     3 C12  C8   H14
CONECT      C8     3 C7   N2   C9
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C6   C10  F
CONECT      F      1 C11
CONECT      N      2 C5   C
CONECT      O      2 C4   C3
CONECT      S      2 C1   C
CONECT      C      3 N1   N    S
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 N2
CONECT      H15    1 C9
CONECT      H16    1 C10
END   
HET    3YS             43
HETNAM     3YS N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3
HETNAM   2 3YS ]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-
HETNAM   3 3YS carboxamide
FORMUL      3YS    C18 H16 F2 N4 O2 S1

RESIDUE   3YT     52
CONECT      C2     4 C3   N1   C7   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C11    3 C12  N10  H4
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  N14  O15
CONECT      C16    3 C12  N17  N29
CONECT      C18    3 C19  C23  N17
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C18  C22  H8
CONECT      C26    3 C27  N25  H9
CONECT      C27    3 C26  N28  H10
CONECT      N1     3 C2   H11  H12
CONECT      C4     4 C3   C5   H14  H15
CONECT      C5     4 C4   C6   H16  H17
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C2   C6   N8   H20
CONECT      N8     3 C7   C9   H21
CONECT      C9     3 N8   N10  N29
CONECT      N10    2 C11  C9
CONECT      N14    3 C13  H22  H23
CONECT      O15    1 C13
CONECT      N17    3 C16  C18  H24
CONECT      N24    3 C22  N25  N28
CONECT      N25    2 C26  N24
CONECT      N28    2 C27  N24
CONECT      N29    2 C16  C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 N8
CONECT      H22    1 N14
CONECT      H23    1 N14
CONECT      H24    1 N17
END   
HET    3YT             52
HETNAM     3YT 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-tr
HETNAM   2 3YT iazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
FORMUL      3YT    C19 H23 N9 O1

RESIDUE   3YU     63
CONECT      N14    2 C13  C3
CONECT      C13    3 N14  C15  C12
CONECT      C18    3 C17  C19  C39
CONECT      C17    3 C18  C16  N37
CONECT      C16    3 C17  C15  H52
CONECT      C15    3 C13  C16  C20
CONECT      C19    3 C18  C20  H53
CONECT      C20    3 C15  C19  H54
CONECT      C21    3 C22  C26  H55
CONECT      C22    3 C21  C23  H56
CONECT      C23    3 C22  C24  CL1
CONECT      C24    3 C23  C25  H57
CONECT      C12    3 C13  N11  H51
CONECT      C33    3 N27  N34  H60
CONECT      N1     3 C2   C31  H41
CONECT      C2     4 N1   C3   C4   H42
CONECT      C3     3 N14  C2   N11
CONECT      C4     4 C2   C5   H43  H44
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H45
CONECT      C7     3 C6   C8   H46
CONECT      C8     3 C7   C9   H47
CONECT      C9     3 C8   C10  H48
CONECT      C10    3 C5   C9   H49
CONECT      N11    3 C12  C3   H50
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C21  C25  N27
CONECT      N27    3 C33  C26  N36
CONECT      CL1    1 C23
CONECT      C29    3 C25  C30  H58
CONECT      C30    3 C29  C31  H59
CONECT      C31    3 N1   C30  O32
CONECT      O32    1 C31
CONECT      N34    2 C33  N35
CONECT      N35    2 N34  N36
CONECT      N36    2 N27  N35
CONECT      N37    3 C17  N38  H61
CONECT      N38    2 N37  C39
CONECT      C39    3 C18  N38  N40
CONECT      N40    3 C39  H63  H62
CONECT      H52    1 C16
CONECT      H53    1 C19
CONECT      H54    1 C20
CONECT      H55    1 C21
CONECT      H56    1 C22
CONECT      H57    1 C24
CONECT      H51    1 C12
CONECT      H60    1 C33
CONECT      H41    1 N1
CONECT      H42    1 C2
CONECT      H43    1 C4
CONECT      H44    1 C4
CONECT      H45    1 C6
CONECT      H46    1 C7
CONECT      H47    1 C8
CONECT      H48    1 C9
CONECT      H49    1 C10
CONECT      H50    1 N11
CONECT      H58    1 C29
CONECT      H59    1 C30
CONECT      H61    1 N37
CONECT      H63    1 N40
CONECT      H62    1 N40
END   
HET    3YU             63
HETNAM     3YU (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol
HETNAM   2 3YU -2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)p
HETNAM   3 3YU henyl]prop-2-enamide
FORMUL      3YU    C28 H23 Cl1 N10 O1

RESIDUE   3YV     51
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N1   C    H3
CONECT      C6     3 N1   N2   N9
CONECT      N1     3 C5   C6   H4
CONECT      C7     3 C8   C9   N3
CONECT      C8     3 C7   N4   O
CONECT      N2     2 C6   N3
CONECT      C9     3 C7   N9   N5
CONECT      C10    3 C11  C15  N5
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      N3     2 C7   N2
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  N6
CONECT      C15    3 C10  C14  H8
CONECT      N4     3 C8   H9   H10
CONECT      O      1 C8
CONECT      N9     2 C6   C9
CONECT      C3     4 C4   C2   H11  H12
CONECT      C2     4 C3   C1   H13  H14
CONECT      C1     4 C2   C    H15  H16
CONECT      C      4 C5   C1   N    H17
CONECT      N      3 C    H18  H19
CONECT      N5     3 C9   C10  H21
CONECT      N6     3 C14  N8   N7
CONECT      N8     2 N6   C17
CONECT      C17    3 N8   C16  H22
CONECT      C16    3 C17  N7   H23
CONECT      N7     2 N6   C16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 N4
CONECT      H10    1 N4
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C
CONECT      H18    1 N
CONECT      H19    1 N
CONECT      H21    1 N5
CONECT      H22    1 C17
CONECT      H23    1 C16
END   
HET    3YV             51
HETNAM     3YV 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-tr
HETNAM   2 3YV iazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide
FORMUL      3YV    C18 H22 N10 O1

RESIDUE   3YW     41
CONECT      O3A    2 C6A  H1A
CONECT      C4A    4 C5A  O1   H2A  H3A
CONECT      C5A    4 C4A  C6A  O2   H4A
CONECT      O5     2 C5   C1
CONECT      C6A    4 O3A  C5A  H5A  H6
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C4     4 C5   C3   O4   H4
CONECT      O6     2 C6   HO6
CONECT      C3     4 C4   O3   C2   H3
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C7   C2   HN2
CONECT      C2     4 C3   N2   C1   H2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C4A  C1
CONECT      O2     2 C5A  H21
CONECT      H1A    1 O3A
CONECT      H2A    1 C4A
CONECT      H3A    1 C4A
CONECT      H4A    1 C5A
CONECT      H5A    1 C6A
CONECT      H6     1 C6A
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H21    1 O2
END   
HET    3YW             41
HETSYN     3YW (2S)-2,3-dihydroxypropyl 2-(acetylamino)-2-deoxy-alpha-
HETSYN   2 3YW D-glucopyranoside; (2S)-2,3-dihydroxypropyl 2-acetamido
HETSYN   3 3YW -2-deoxy-alpha-D-glucoside; (2S)-2,3-dihydroxypropyl 2-
HETSYN   4 3YW acetamido-2-deoxy-D-glucoside; (2S)-2,3-dihydroxypropyl
HETSYN   5 3YW  2-acetamido-2-deoxy-glucoside
HETNAM     3YW (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-D-gl
HETNAM   2 3YW ucopyranoside
FORMUL      3YW    C11 H21 N1 O8

RESIDUE   3YX     49
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C11  C23  H8
CONECT      C14    3 C19  C20  N15
CONECT      C17    3 N7   N16  N18
CONECT      C19    3 C14  N13  N18
CONECT      C20    3 C14  O21  N27
CONECT      C22    3 C23  C9   N26
CONECT      C23    3 C12  C22  C24
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C24  N26  H10
CONECT      C4     4 C3   C5   N8   H11
CONECT      C5     4 C4   C6   N7   H12
CONECT      C6     4 C1   C5   H13  H14
CONECT      N7     3 C17  C5   H15
CONECT      N8     3 C4   H16  H17
CONECT      C9     3 C22  C10  N13
CONECT      C10    3 C11  C9   H19
CONECT      N13    3 C19  C9   H20
CONECT      N15    2 C14  N16
CONECT      N16    2 C17  N15
CONECT      N18    2 C17  C19
CONECT      O21    1 C20
CONECT      N26    3 C22  C25  H21
CONECT      N27    3 C20  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 N7
CONECT      H16    1 N8
CONECT      H17    1 N8
CONECT      H19    1 C10
CONECT      H20    1 N13
CONECT      H21    1 N26
CONECT      H22    1 N27
CONECT      H23    1 N27
END   
HET    3YX             49
HETNAM     3YX 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylam
HETNAM   2 3YX ino)-1,2,4-triazine-6-carboxamide
FORMUL      3YX    C18 H22 N8 O1

RESIDUE   3YY     38
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C8   C11  H4
CONECT      C5     3 C9   C11  H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C4   C14  H8
CONECT      C9     3 C5   C14  H9
CONECT      C10    3 C12  N20  H10
CONECT      C11    3 C4   C5   C15
CONECT      C12    3 C10  C15  C18
CONECT      C13    3 C6   C7   N20
CONECT      C14    3 C8   C9   F25
CONECT      C15    3 C11  C12  N19
CONECT      C16    3 C18  N21  O23
CONECT      C17    3 N21  N22  O24
CONECT      C18    4 C12  C16  N22  H18
CONECT      N19    2 C15  N20
CONECT      N20    3 C10  C13  N19
CONECT      N21    3 C16  C17 HN21
CONECT      N22    3 C17  C18 HN22
CONECT      O23    1 C16
CONECT      O24    1 C17
CONECT      F25    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT     HN21    1 N21
CONECT     HN22    1 N22
END   
HET    3YY             38
HETNAM     3YY (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imi
HETNAM   2 3YY dazolidine-2,4-dione
FORMUL      3YY    C18 H13 F1 N4 O2

RESIDUE   3YZ     65
CONECT      C14    3 C13  C15  H1
CONECT      C13    3 C14  C12  H2
CONECT      C11    3 C12  C10  H3
CONECT      C6     3 C5   C7   H4
CONECT      C4     3 C5   C3   H5
CONECT      C15    3 C14  N16  H6
CONECT      C12    3 C13  C11  C17
CONECT      C5     3 C6   C4   C26
CONECT      C7     3 C6   C25  N8
CONECT      C25    3 C7   C3   N23
CONECT      C3     3 C4   C25  O2
CONECT      C10    3 C11  C9   N18
CONECT      C17    3 C12  N16  N18
CONECT      C9     3 C10  N8   N23
CONECT      C26    3 C5   N28  O27
CONECT      C21    4 C22  C20  H7   H8
CONECT      C22    4 C21  C20  H9   H10
CONECT      C30    4 C29  C31  H11  H12
CONECT      C29    4 C30  N28  H13  H14
CONECT      C35    4 C33  N28  H15  H16
CONECT      C20    4 C21  C22  C19  H17
CONECT      C33    4 C35  C31  N34  H18
CONECT      C31    4 C30  C33  O32  H19
CONECT      C24    4 N23  H20  H21  H22
CONECT      C1     4 O2   H23  H24  H25
CONECT      C19    4 C20  N18  H26  H27
CONECT      N16    2 C15  C17
CONECT      N8     2 C7   C9
CONECT      N23    3 C25  C9   C24
CONECT      N18    3 C10  C17  C19
CONECT      N28    3 C26  C29  C35
CONECT      N34    3 C33  H28  H29
CONECT      O27    1 C26
CONECT      O32    2 C31  H31
CONECT      O2     2 C3   C1
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C15
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C20
CONECT      H18    1 C33
CONECT      H19    1 C31
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 N34
CONECT      H29    1 N34
CONECT      H31    1 O32
END   
HET    3YZ             65
HETNAM     3YZ [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopr
HETNAM   2 3YZ opylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-
HETNAM   3 3YZ methyl-1H-benzimidazol-5-yl}methanone
FORMUL      3YZ    C26 H30 N6 O3

RESIDUE   3Z0     60
CONECT      C8     3 C7   C9   H1
CONECT      C7     3 C8   C6   H2
CONECT      C5     3 C6   C4   H3
CONECT      C15    3 C16  C14  H4
CONECT      C17    3 C16  C18  H5
CONECT      C9     3 C8   N10  H6
CONECT      C6     3 C7   C5   C11
CONECT      C16    3 C15  C17  C24
CONECT      C14    3 C15  C21  N13
CONECT      C21    3 C14  C18  N22
CONECT      C18    3 C17  C21  O19
CONECT      C4     3 C5   C12  N3
CONECT      C11    3 C6   N10  N3
CONECT      C12    3 C4   N13  N22
CONECT      C24    3 C16  N26  O25
CONECT      C28    4 C29  C27  H7   H8
CONECT      C29    4 C28  C30  H9   H10
CONECT      C27    4 C28  N26  H11  H12
CONECT      C32    4 C30  N26  H13  H14
CONECT      C30    4 C29  C32  N31  H15
CONECT      C1     4 C2   H16  H17  H18
CONECT      C23    4 N22  H19  H20  H21
CONECT      C20    4 O19  H22  H23  H24
CONECT      C2     4 C1   N3   H25  H26
CONECT      N10    2 C9   C11
CONECT      N13    2 C14  C12
CONECT      N22    3 C21  C12  C23
CONECT      N3     3 C4   C11  C2
CONECT      N26    3 C24  C27  C32
CONECT      N31    3 C30  H27  H28
CONECT      O25    1 C24
CONECT      O19    2 C18  C20
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C5
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C9
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C30
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 N31
CONECT      H28    1 N31
END   
HET    3Z0             60
HETNAM     3Z0 [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-
HETNAM   2 3Z0 b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl
HETNAM   3 3Z0 ]methanone
FORMUL      3Z0    C24 H28 N6 O2

RESIDUE   3Z1     57
CONECT      C19    4 N18  H1   H2   H3
CONECT      N18    3 C19  C16  H4
CONECT      C16    3 N18  N17  N15
CONECT      N17    2 C16  C12
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H5
CONECT      C13    3 C14  C9   C12
CONECT      C9     3 C13  C8   H6
CONECT      C12    3 N17  C13  C10
CONECT      C10    3 C12  C11  H7
CONECT      C11    3 C10  C8   H8
CONECT      C8     3 C9   C11  C1
CONECT      C1     3 C8   C2   C6
CONECT      C2     3 C1   N20  C3
CONECT      N20    3 C2   H9   H10
CONECT      C6     3 C1   C7   C5
CONECT      C7     4 C6   H11  H12  H13
CONECT      C5     3 C6   C4   H14
CONECT      C4     3 C5   C3   H15
CONECT      C3     3 C2   C4   C21
CONECT      C21    3 C3   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H16
CONECT      C24    3 N23  C29  C25
CONECT      C29    3 C24  C28  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  O30  C28
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  H20  H21  H22
CONECT      C28    3 C29  C27  C32
CONECT      C32    4 C28  F34  F35  F33
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      F33    1 C32
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 N18
CONECT      H5     1 C14
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N20
CONECT      H10    1 N20
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C5
CONECT      H15    1 C4
CONECT      H16    1 N23
CONECT      H17    1 C29
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
END   
HET    3Z1             57
HETNAM     3Z1 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methy
HETNAM   2 3Z1 l-3-[2-(methylamino)quinazolin-6-yl]benzamide
FORMUL      3Z1    C25 H22 F3 N5 O2

RESIDUE   3Z2     69
CONECT      N1     2 C4   C7
CONECT      N3     3 C15  C17  H1
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 N1   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C10    4 O2   H5   H6   H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 N3   C14  N2
CONECT      C17    3 N3   O4   C18
CONECT      C20    3 C18  O5   N5
CONECT      C21    4 N4   H9   H10  H11
CONECT      C22    3 N5   C23  C27
CONECT      C24    3 C23  C25  H12
CONECT      C26    3 C25  C27  H13
CONECT      C28    3 C19  C29  C32
CONECT      O2     2 C10  C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C4   C2   H14
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   H15  H16  H17
CONECT      C9     3 C5   C8   O3
CONECT      O3     2 C9   C12
CONECT      C12    3 C13  O3   C16
CONECT      C14    3 C13  C15  H18
CONECT      C16    3 C12  N2   H19
CONECT      N2     2 C15  C16
CONECT      O4     1 C17
CONECT      C18    3 C17  C20  C19
CONECT      O5     1 C20
CONECT      N5     3 C20  C22  N4
CONECT      C23    3 C22  C24  H20
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C22  C26  H22
CONECT      N4     3 C21  N5   C19
CONECT      C19    3 C28  C18  N4
CONECT      C29    3 C28  C30  H23
CONECT      C30    3 C29  N6   H24
CONECT      N6     2 C30  C31
CONECT      C31    3 N6   C32  H25
CONECT      C32    3 C28  C31  H26
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C32
END   
HET    3Z2             69
HETNAM     3Z2 N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-m
HETNAM   2 3Z2 ethyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-py
HETNAM   3 3Z2 razole-4-carboxamide
FORMUL      3Z2    C32 H26 N6 O5

RESIDUE   3Z3     69
CONECT      C11    3 C12  C5   H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C5   H5
CONECT      C5     3 C11  C15  C2
CONECT      C2     3 C5   N1   C1
CONECT      N1     3 C2   C24  N2
CONECT      C24    4 N1   H6   H7   H8
CONECT      N2     3 N1   C4   C3
CONECT      C4     3 N2   C6   C10
CONECT      C6     3 C4   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C4   C9   H13
CONECT      C3     3 N2   O1   C1
CONECT      O1     1 C3
CONECT      C1     3 C2   C3   C16
CONECT      C16    3 C1   O2   C17
CONECT      O2     1 C16
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  N3   C21
CONECT      N3     3 C22  H14  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C33  C21
CONECT      C33    4 C20  H18  H19  H20
CONECT      C21    3 C22  C20  C23
CONECT      C23    3 C21  C29  C25
CONECT      C29    3 C23  C28  H21
CONECT      C28    3 C29  C27  H22
CONECT      C27    3 C28  N5   C26
CONECT      N5     2 C27  C31
CONECT      C31    3 N5   N6   N4
CONECT      N6     3 C31  C32  H23
CONECT      C32    4 N6   H24  H25  H26
CONECT      N4     2 C31  C30
CONECT      C30    3 N4   C26  H27
CONECT      C26    3 C27  C30  C25
CONECT      C25    3 C23  C26  F1
CONECT      F1     1 C25
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 N3
CONECT      H15    1 N3
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C29
CONECT      H22    1 C28
CONECT      H23    1 N6
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C30
END   
HET    3Z3             69
HETNAM     3Z3 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-
HETNAM   2 3Z3 4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-p
HETNAM   3 3Z3 yrazol-3-one
FORMUL      3Z3    C33 H27 F1 N6 O2

RESIDUE   3Z4     67
CONECT      C32    4 N4   H1   H2   H3
CONECT      N4     3 C32  C24  H4
CONECT      C24    3 N4   N3   S1
CONECT      N3     2 C24  C22
CONECT      S1     2 C24  C23
CONECT      C23    3 S1   C28  C22
CONECT      C28    3 C23  C27  H5
CONECT      C22    3 N3   C23  C25
CONECT      C25    3 C22  C26  H6
CONECT      C26    3 C25  C27  H7
CONECT      C27    3 C28  C26  C16
CONECT      C16    3 C27  C17  C21
CONECT      C17    3 C16  N5   C18
CONECT      N5     3 C17  H8   H9
CONECT      C21    3 C16  C29  C20
CONECT      C29    4 C21  H10  H11  H12
CONECT      C20    3 C21  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      C18    3 C17  C19  C30
CONECT      C30    3 C18  O2   C13
CONECT      O2     1 C30
CONECT      C13    3 C30  C15  C14
CONECT      C15    3 C13  O1   N2
CONECT      O1     1 C15
CONECT      N2     3 C15  C7   N1
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   C9   H15
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C7   C11  H19
CONECT      N1     3 N2   C31  C14
CONECT      C31    4 N1   H20  H21  H22
CONECT      C14    3 C13  N1   C1
CONECT      C1     3 C14  C2   C6
CONECT      C2     3 C1   C3   H23
CONECT      C3     3 C2   C4   H24
CONECT      C4     3 C3   C5   H25
CONECT      C5     3 C4   C6   H26
CONECT      C6     3 C1   C5   H27
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C32
CONECT      H4     1 N4
CONECT      H5     1 C28
CONECT      H6     1 C25
CONECT      H7     1 C26
CONECT      H8     1 N5
CONECT      H9     1 N5
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C6
END   
HET    3Z4             67
HETNAM     3Z4 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol
HETNAM   2 3Z4 -6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyr
HETNAM   3 3Z4 azol-3-one
FORMUL      3Z4    C32 H27 N5 O2 S1

RESIDUE   3Z5     68
CONECT      C27    3 C25  C30  H1
CONECT      C25    3 C27  C28  C26
CONECT      C28    3 C25  C31  H2
CONECT      C31    3 C28  C32  H3
CONECT      C32    3 C31  C34  N4
CONECT      C34    4 C32  H4   H5   H6
CONECT      N4     2 C32  C26
CONECT      C26    3 C25  N4   C29
CONECT      C29    3 C26  C33  H7
CONECT      C33    3 C29  C30  H8
CONECT      C30    3 C27  C33  C12
CONECT      C12    3 C30  C13  C11
CONECT      C13    3 C12  N3   C8
CONECT      N3     3 C13  H9   H10
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11  H11  H12  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C13  C9   C7
CONECT      C7     3 C8   O2   C1
CONECT      O2     1 C7
CONECT      C1     3 C7   C3   C2
CONECT      C3     3 C1   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   N1
CONECT      C4     3 N2   C15  C19
CONECT      C15    3 C4   C16  H16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C4   C18  H20
CONECT      N1     3 N2   C5   C2
CONECT      C5     4 N1   H21  H22  H23
CONECT      C2     3 C1   N1   C6
CONECT      C6     3 C2   C20  C24
CONECT      C20    3 C6   C21  H24
CONECT      C21    3 C20  C22  H25
CONECT      C22    3 C21  C23  H26
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C6   C23  H28
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C31
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C29
CONECT      H8     1 C33
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C24
END   
HET    3Z5             68
HETNAM     3Z5 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1
HETNAM   2 3Z5 -methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
FORMUL      3Z5    C34 H28 N4 O2

RESIDUE   3Z6     56
CONECT      F1     1 C23
CONECT      C23    4 F1   F2   F3   C9
CONECT      F2     1 C23
CONECT      F3     1 C23
CONECT      C9     3 C23  C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C10    3 C9   C11  H2
CONECT      C11    3 C10  F4   C12
CONECT      F4     1 C11
CONECT      C12    3 C11  C7   H3
CONECT      C7     3 C8   C12  C22
CONECT      C22    4 C7   C21  H4   H5
CONECT      C21    3 C22  O1   N4
CONECT      O1     1 C21
CONECT      N4     3 C21  C15  C14
CONECT      C15    4 N4   C16  H6   H20
CONECT      C16    4 C15  C13  H7   H21
CONECT      C13    3 C16  C20  C14
CONECT      C20    3 C13  C17  H8
CONECT      C14    3 N4   C13  C19
CONECT      C19    3 C14  C18  H9
CONECT      C18    3 C19  C17  H10
CONECT      C17    3 C20  C18  C5
CONECT      C5     3 C17  C1   C6
CONECT      C1     3 C5   C2   C4
CONECT      C6     3 C5   N3   H11
CONECT      N3     3 C6   C25  C2
CONECT      C25    4 N3   H12  H13  H14
CONECT      C2     3 C1   N3   N1
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C24  N2
CONECT      C24    4 C3   H15  H16  H17
CONECT      N2     2 C3   C4
CONECT      C4     3 C1   N2   N5
CONECT      N5     3 C4   H18  H19
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C20
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C6
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 N5
CONECT      H19    1 N5
CONECT      H20    1 C15
CONECT      H21    1 C16
END   
HET    3Z6             56
HETNAM     3Z6 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5
HETNAM   2 3Z6 -yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluor
HETNAM   3 3Z6 omethyl)phenyl]ethanone
FORMUL      3Z6    C25 H21 F4 N5 O1

RESIDUE   3Z7     17
CONECT      C1     3 C2   C3   O7
CONECT      C2     3 C1   C5   H11
CONECT      C3     3 C1   C4   O9
CONECT      C4     3 C3   C6   H12
CONECT      C5     3 C2   C6   BR8
CONECT      C6     3 C4   C5   H13
CONECT      O7     2 C1   C10
CONECT      BR8    1 C5
CONECT      O9     2 C3   H14
CONECT      C10    4 O7   H15  H16  H17
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 O9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
END   
HET    3Z7             17
HETNAM     3Z7 4-bromo-2-methoxyphenol
FORMUL      3Z7    C7 H7 Br1 O2

RESIDUE   3Z8     20
CONECT      C12    4 C4   C9   H19  H20
CONECT      C1     3 C2   N3   O6
CONECT      C2     3 C1   C4   C5
CONECT      N3     3 C1   C9   H13
CONECT      C4     3 C12  C2   C7
CONECT      C5     3 C2   C8   H14
CONECT      O6     1 C1
CONECT      C7     3 C4   C10  H15
CONECT      C8     3 C5   C10  CL
CONECT      C9     4 C12  N3   H17  H16
CONECT      C10    3 C7   C8   H18
CONECT      CL     1 C8
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H13    1 N3
CONECT      H14    1 C5
CONECT      H15    1 C7
CONECT      H17    1 C9
CONECT      H16    1 C9
CONECT      H18    1 C10
END   
HET    3Z8             20
HETNAM     3Z8 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
FORMUL      3Z8    C9 H8 Cl1 N1 O1

RESIDUE   3Z9     87
CONECT      C13    4 C15  N12  C14  H57
CONECT      C18    4 C19  C22  N17  H58
CONECT      C15    3 C13  O16  N17
CONECT      C19    4 C18  C20  H60  H59
CONECT      C20    4 C19  C21  H62  H61
CONECT      C21    4 C20  N17  H64  H63
CONECT      C22    3 C18  C32  C36
CONECT      C23    3 C24  C14  H65
CONECT      C24    3 C23  C25  O30
CONECT      C34    3 C33  C35  H75
CONECT      C27    3 C14  C26  H67
CONECT      C33    3 C34  C32  N43
CONECT      C1     3 C4   C6   H48
CONECT      C2     3 C3   C5   H49
CONECT      C3     3 C2   C4   H50
CONECT      C4     3 C1   C3   N12
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N8   O11
CONECT      N8     3 C7   C9   H51
CONECT      C9     4 N8   C10  H53  H52
CONECT      C10    4 C5   C9   H55  H54
CONECT      O11    1 C7
CONECT      N12    3 C13  C4   H56
CONECT      C14    3 C13  C23  C27
CONECT      O16    1 C15
CONECT      N17    3 C18  C15  C21
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C27  C25  H66
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  H68  H69  H70
CONECT      O30    2 C24  C31
CONECT      C31    4 O30  H72  H71  H73
CONECT      C32    3 C22  C33  H74
CONECT      C35    3 C34  C36  H76
CONECT      C36    3 C22  C35  S37
CONECT      S37    4 C36  C38  O39  O40
CONECT      C38    4 S37  C41  C42  H77
CONECT      O39    1 S37
CONECT      O40    1 S37
CONECT      C41    4 C38  H78  H79  H80
CONECT      C42    4 C38  H83  H81  H82
CONECT      N43    3 C33  C44  H84
CONECT      C44    3 N43  O45  O46
CONECT      O45    2 C44  C47
CONECT      O46    1 C44
CONECT      C47    4 O45  H85  H87  H86
CONECT      H57    1 C13
CONECT      H58    1 C18
CONECT      H60    1 C19
CONECT      H59    1 C19
CONECT      H62    1 C20
CONECT      H61    1 C20
CONECT      H64    1 C21
CONECT      H63    1 C21
CONECT      H65    1 C23
CONECT      H75    1 C34
CONECT      H67    1 C27
CONECT      H48    1 C1
CONECT      H49    1 C2
CONECT      H50    1 C3
CONECT      H51    1 N8
CONECT      H53    1 C9
CONECT      H52    1 C9
CONECT      H55    1 C10
CONECT      H54    1 C10
CONECT      H56    1 N12
CONECT      H66    1 C26
CONECT      H68    1 C29
CONECT      H69    1 C29
CONECT      H70    1 C29
CONECT      H72    1 C31
CONECT      H71    1 C31
CONECT      H73    1 C31
CONECT      H74    1 C32
CONECT      H76    1 C35
CONECT      H77    1 C38
CONECT      H78    1 C41
CONECT      H79    1 C41
CONECT      H80    1 C41
CONECT      H83    1 C42
CONECT      H81    1 C42
CONECT      H82    1 C42
CONECT      H84    1 N43
CONECT      H85    1 C47
CONECT      H87    1 C47
CONECT      H86    1 C47
END   
HET    3Z9             87
HETNAM     3Z9 methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-o
HETNAM   2 3Z9 xo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrr
HETNAM   3 3Z9 olidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate
FORMUL      3Z9    C34 H40 N4 O8 S1

RESIDUE   3ZA     33
CONECT      O6     2 N2   H1
CONECT      C5     4 C8   C4   H2   H3
CONECT      C3     4 C7   C2   C4   H4
CONECT      O2     2 C6   H5
CONECT      O1     1 C6
CONECT      C7     3 C3   O3   O4
CONECT      C8     3 C5   O5   N2
CONECT      C1     4 C2   N1   C6   H6
CONECT      C2     4 C3   C1   H7   H8
CONECT      C4     4 C5   C3   H9   H10
CONECT      N1     3 C1   H11  H12
CONECT      C6     3 O2   O1   C1
CONECT      O3     1 C7
CONECT      O4     2 C7   H14
CONECT      O5     1 C8
CONECT      N2     3 O6   C8   C9
CONECT      C9     4 N2   H15  H16  H17
CONECT      H1     1 O6
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 O4
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
END   
HET    3ZA             33
HETNAM     3ZA (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutami
HETNAM   2 3ZA c acid
FORMUL      3ZA    C9 H16 N2 O6

RESIDUE   3ZB     19
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   C7   H14
CONECT      C4     3 C1   C8   H15
CONECT      C5     3 C2   C7   H16
CONECT      C6     3 C2   C9   H17
CONECT      C7     3 N3   C5   C10
CONECT      C8     3 C4   C9   H18
CONECT      C9     3 C6   C8   CL
CONECT      C10    3 C7   O12  O13
CONECT      CL     1 C9
CONECT      O12    2 C10  H19
CONECT      O13    1 C10
CONECT      H14    1 N3
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C8
CONECT      H19    1 O12
END   
HET    3ZB             19
HETNAM     3ZB 5-chloro-1H-indole-2-carboxylic acid
FORMUL      3ZB    C9 H6 Cl1 N1 O2

RESIDUE   3ZC     58
CONECT      C10    3 C05  C09  C11
CONECT      C13    3 C12  C14  O15
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  O26
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C17  C21  N23
CONECT      C24    3 N23  C25  H2
CONECT      C28    4 C27  C29  C30  N31
CONECT      C01    4 N02  H3   H4   H5
CONECT      N02    3 C01  C03  H6
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C10  C03  C06
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    3 C13  C09  H12
CONECT      O15    2 C13  C16
CONECT      C16    3 C17  O15  C25
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C20  C18  O32
CONECT      N23    2 C22  C24
CONECT      C25    3 C24  C16  H14
CONECT      O26    2 C20  C27
CONECT      C27    4 C28  O26  H15  H16
CONECT      C29    4 C28  C30  H17  H18
CONECT      C30    4 C28  C29  H19  H20
CONECT      N31    3 C28  H21  H22
CONECT      O32    2 C19  C33
CONECT      C33    4 O32  H24  H25  H26
CONECT      H1     1 C21
CONECT      H2     1 C24
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 N02
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 N31
CONECT      H22    1 N31
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
END   
HET    3ZC             58
HETNAM     3ZC 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4
HETNAM   2 3ZC -yl}oxy)-N-methylnaphthalene-1-carboxamide
FORMUL      3ZC    C26 H25 N3 O4

RESIDUE   3ZD     68
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   N1  H31C H32C
CONECT      N1     3 C3   C9   HA
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   N2   N3
CONECT      N2     2 C7   H2
CONECT      C8     3 C1   C6   H8
CONECT      N3     3 C7  H31N H32N
CONECT      C9     3 N1   C10  O1
CONECT      C10    4 C9   C11  N4   H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N4     3 C10  C14  HB
CONECT      O1     1 C9
CONECT      C14    3 N4   C15  O2
CONECT      C15    4 C14  C16  N5   H15
CONECT      C16    4 C15  C27 H161 H162
CONECT      N5     3 C15  S1   HC
CONECT      O2     1 C14
CONECT      S1     4 N5   C17  O4   O5
CONECT      C17    4 S1   C21 H171 H172
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C18    3 C19  C23  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C16  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      HA     1 N1
CONECT      H5     1 C5
CONECT      H2     1 N2
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HB     1 N4
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HC     1 N5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H28    1 C28
END   
HET    3ZD             68
HETNAM     3ZD (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-o
HETNAM   2 3ZD xidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sul
HETNAM   3 3ZD fonylamino]propanamide
FORMUL      3ZD    C27 H31 N5 O4 S1

RESIDUE   3ZE     39
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C4   C2
CONECT      OAF    2 PAX  H5
CONECT      PAX    4 OAF  OAG  OAD  CAI
CONECT      OAG    2 PAX  H6
CONECT      OAD    1 PAX
CONECT      CAI    4 PAX  CAO  H7   H8
CONECT      CAO    3 CAI  OAB  NAV
CONECT      OAB    1 CAO
CONECT      NAV    3 CAO  CAK  CAJ
CONECT      CAK    4 NAV  CAU  H9   H10
CONECT      CAJ    4 NAV  CAT  H11  H12
CONECT      CAT    4 CAJ  OAE  CAU  H13
CONECT      OAE    2 CAT  H14
CONECT      CAU    4 CAK  CAT  N9   H15
CONECT      N9     3 C4   C8   CAU
CONECT      C2     3 N1   N2   N3
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
xxCONECT      H5     1 OAF
xxCONECT      H6     1 OAG
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAT
CONECT      H14    1 OAE
CONECT      H15    1 CAU
END   
HET    3ZE             39
HETNAM     3ZE {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)
HETNAM   2 3ZE -4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
FORMUL      3ZE    C11 H15 N6 O6 P1

RESIDUE   3ZF     38
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAT
CONECT      OAB    1 CAO
CONECT      OAD    2 PAW HOAD
CONECT      OAE    2 PAW HOAE
CONECT      OAF    1 PAW
CONECT      CAH    4 CAI  CAT  HAH HAHA
CONECT      CAI    4 CAH  NAU  HAI HAIA
CONECT      CAJ    4 CAO  PAW  HAJ HAJA
CONECT      CAK    4 CAT  NAU  HAK HAKA
CONECT      CAO    3 OAB  CAJ  NAU
CONECT      CAT    4 N9   CAH  CAK  HAT
CONECT      NAU    3 CAI  CAK  CAO
CONECT      PAW    4 OAD  OAE  OAF  CAJ
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAT    1 CAT
END   
HET    3ZF             38
HETNAM     3ZF {2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyr
HETNAM   2 3ZF rolidin-1-yl]-2-oxoethyl}phosphonic acid
FORMUL      3ZF    C11 H15 N6 O5 P1

RESIDUE   3ZG     40
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C10
CONECT      N1     3 C2   C3   H3
CONECT      C7     3 C6   N2   H4
CONECT      C8     3 N2   C9   H5
CONECT      N2     2 C7   C8
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  C3   H7
CONECT      C12    4 N3   C13  H8   H9
CONECT      N3     3 C12  C15  C
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 N3   C14  H14  H15
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   N
CONECT      N      3 C2   C1   H16
CONECT      C1     4 N    C    H17  H18
CONECT      C      3 N3   C1   O
CONECT      O      1 C
CONECT      C3     3 C4   N1   C11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N
CONECT      H17    1 C1
CONECT      H18    1 C1
END   
HET    3ZG             40
HETNAM     3ZG 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]ur
HETNAM   2 3ZG ea
FORMUL      3ZG    C16 H18 N4 O2

RESIDUE   3ZH     89
CONECT      C8     4 C7   C9   N5   H3
CONECT      C7     3 C8   O7   OXT
CONECT      C9     4 C8   C10  H15  H16
CONECT      C11    3 N3   C10  H17
CONECT      O7     1 C7
CONECT      N5     3 C8   H41  H2
CONECT      C43    4 N3   C42  H71  H70
CONECT      N3     3 C11  C43  C12
CONECT      C12    4 N3   N4   H18  H19
CONECT      N4     3 C12  C10  C13
CONECT      C10    3 C9   C11  N4
CONECT      C13    4 N4   C14  H20  H21
CONECT      C14    4 C13  C15  H22  H23
CONECT      C15    4 C14  C16  H25  H24
CONECT      C16    4 C15  C17  H26  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    4 C17  C19  H30  H31
CONECT      C19    4 C18  C20  H33  H32
CONECT      C20    4 C19  C21  H34  H35
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H40
CONECT      C25    3 C26  C24  H39
CONECT      C24    3 C25  C23  H38
CONECT      C23    3 C24  C22  H37
CONECT      C22    3 C21  C23  H36
CONECT      C33    3 O5   C34  O1
CONECT      O5     1 C33
CONECT      C34    4 C33  C35  H52  H53
CONECT      C35    4 C34  C36  H55  H54
CONECT      C36    4 C35  C37  H57  H56
CONECT      C37    4 C36  C38  H59  H58
CONECT      C38    4 C37  C39  H61  H60
CONECT      C39    4 C38  C40  H62  H63
CONECT      C40    4 C39  C41  H64  H65
CONECT      C41    4 C40  C42  H66  H67
CONECT      C42    4 C43  C41  H68  H69
CONECT      H3     1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H41    1 N5
CONECT      H71    1 C43
CONECT      H70    1 C43
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H25    1 C15
CONECT      H24    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H33    1 C19
CONECT      H32    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H40    1 C26
CONECT      H39    1 C25
CONECT      H38    1 C24
CONECT      H37    1 C23
CONECT      H36    1 C22
CONECT      H52    1 C34
CONECT      H53    1 C34
CONECT      H55    1 C35
CONECT      H54    1 C35
CONECT      H57    1 C36
CONECT      H56    1 C36
CONECT      H59    1 C37
CONECT      H58    1 C37
CONECT      H61    1 C38
CONECT      H60    1 C38
CONECT      H62    1 C39
CONECT      H63    1 C39
CONECT      H64    1 C40
CONECT      H65    1 C40
CONECT      H66    1 C41
CONECT      H67    1 C41
CONECT      H68    1 C42
CONECT      H69    1 C42
CONECT      OXT    2 C7   HXT
CONECT      HXT    1 OXT
CONECT      O1     2 C33  H1
CONECT      H1     1 O1
CONECT      H2     1 N5
END   
HET    3ZH             89
HETNAM     3ZH 11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2
HETNAM   2 3ZH ,3-dihydro-1H-imidazol-1-yl}undecanoic acid
FORMUL      3ZH    C31 H51 N3 O4

RESIDUE   3ZJ     76
CONECT      C1     3 N2   C6   O12
CONECT      C3     4 N2   C4   H1   H2
CONECT      C11    4 C20  S35  H3   H4
CONECT      C13    3 C16  C9   O21
CONECT      C14    3 C16  C6   H5
CONECT      C15    4 C26  C27  N2   H6
CONECT      C16    3 C13  C14  H7
CONECT      C17    4 C4   N10  H8   H9
CONECT      C18    4 C7   N10  H10  H11
CONECT      C20    3 C11  C28  C29
CONECT      C22    4 C24  C25  H12  H13
CONECT      C24    4 C22  O19  H14  H15
CONECT      C25    4 C22  O23  H16  H17
CONECT      C26    4 C15  H18  H19  H20
CONECT      C27    4 C15  H21  H22  H23
CONECT      C28    3 C20  C32  H24
CONECT      C29    3 C20  C33  H25
CONECT      C30    4 O21  H26  H27  H28
CONECT      N2     3 C1   C3   C15
CONECT      C4     4 C3   C17  C7   H29
CONECT      N5     3 C7   S35  H30
CONECT      C6     3 C1   C14  C8
CONECT      C7     4 C18  C4   N5   H31
CONECT      C8     3 C6   C9   H32
CONECT      C9     3 C13  C8   O19
CONECT      N10    3 C17  C18  H33
CONECT      O12    1 C1
CONECT      O19    2 C24  C9
CONECT      O21    2 C13  C30
CONECT      O23    2 C25  C31
CONECT      C31    4 O23  H35  H36  H37
CONECT      C32    3 C28  C34  H38
CONECT      C33    3 C29  C34  H39
CONECT      C34    3 C32  C33  H40
CONECT      S35    4 C11  N5   O36  O37
CONECT      O36    1 S35
CONECT      O37    1 S35
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C4
CONECT      H30    1 N5
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 N10
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C33
CONECT      H40    1 C34
END   
HET    3ZJ             76
HETNAM     3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}me
HETNAM   2 3ZJ thyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)ben
HETNAM   3 3ZJ zamide
FORMUL      3ZJ    C27 H39 N3 O6 S1

RESIDUE   3ZK     76
CONECT      C2     3 N3   C7   O15
CONECT      C13    3 C16  C10  O24
CONECT      C16    3 C13  C19  O28
CONECT      C17    3 C19  C7   H1
CONECT      C18    4 N3   C33  C34  H2
CONECT      C19    3 C16  C17  H3
CONECT      C20    3 C25  C9   H4
CONECT      C21    3 C26  C9   H5
CONECT      C22    4 C6   N14  H6   H7
CONECT      C23    4 C8   N14  H8   H9
CONECT      C25    3 C20  C27  H10
CONECT      C26    3 C21  C27  H11
CONECT      C27    3 C25  C26  C35
CONECT      C29    4 C31  C32  H12  H13
CONECT      S1     4 N4   C9   O11  O12
CONECT      N3     3 C2   C18  C5
CONECT      N4     3 S1   C8   H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     4 C22  C5   C8   H17
CONECT      C7     3 C2   C17  C10
CONECT      C8     4 C23  N4   C6   H18
CONECT      C9     3 C20  C21  S1
CONECT      C10    3 C13  C7   H19
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      N14    3 C22  C23  H20
CONECT      O15    1 C2
CONECT      O24    2 C13  C31
CONECT      O28    2 C16  C36
CONECT      O30    2 C32  C37
CONECT      C31    4 C29  O24  H22  H23
CONECT      C32    4 C29  O30  H24  H25
CONECT      C33    4 C18  H26  H27  H28
CONECT      C34    4 C18  H29  H30  H31
CONECT      C35    4 C27  H32  H33  H34
CONECT      C36    4 O28  H35  H36  H37
CONECT      C37    4 O30  H38  H39  H40
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 N4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 N14
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C37
END   
HET    3ZK             76
HETNAM     3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methy
HETNAM   2 3ZK lphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propa
HETNAM   3 3ZK n-2-yl)benzamide
FORMUL      3ZK    C27 H39 N3 O6 S1

RESIDUE   3ZL     36
CONECT      C1     3 C2   NZ   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   N14
CONECT      C5     3 C4   H4   H5
CONECT      N14    3 C4   H6   H7
CONECT      N      3 CA   H8   H9
CONECT      CA     4 N    CB   C    H11
CONECT      CB     4 CA   CG   H12  H13
CONECT      CG     4 CB   CD   H14  H15
CONECT      CD     4 CG   CE   H16  H17
CONECT      CE     4 CD   NZ   H18  H19
CONECT      NZ     3 C1   CE   H20
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      O13    1 C3
CONECT      O1     2 C    H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N14
CONECT      H7     1 N14
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CG
CONECT      H15    1 CG
CONECT      H16    1 CD
CONECT      H17    1 CD
CONECT      H18    1 CE
CONECT      H19    1 CE
CONECT      H20    1 NZ
CONECT      H21    1 O1
END   
HET    3ZL             36
HETNAM     3ZL N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
FORMUL      3ZL    C11 H19 N3 O3

RESIDUE   3ZM     55
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C15  C19 H201
CONECT      C22    3 C14  C23 H221
CONECT      C28    4 C27  C29 H282 H281
CONECT      C01    3 N02  S06  C09
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  C05
CONECT      C04    4 C03 H043 H042 H041
CONECT      C05    3 C03  S06  C07
CONECT      S06    2 C01  C05
CONECT      C07    4 C05  O08 H072 H071
CONECT      O08    2 C07 H081
CONECT      C09    4 C01  N10  C25 H091
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N10  C12  O24
CONECT      C12    3 C11  N13  C23
CONECT      N13    3 C12  C14 H131
CONECT      C14    3 C15  C22  N13
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19 CL21
CONECT      C19    3 C20  C18 H191
CONECT     CL21    1 C18
CONECT      C23    3 C22  C12 H231
CONECT      O24    1 C11
CONECT      C25    4 C09  N26  C30 H251
CONECT      N26    3 C25  C27 H261
CONECT      C27    4 C28  N26 H272 H271
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H043    1 C04
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 O08
CONECT     H091    1 C09
CONECT     H101    1 N10
CONECT     H131    1 N13
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 N26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    3ZM             55
HETNAM     3ZM 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1
HETNAM   2 3ZM ,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole
HETNAM   3 3ZM -2-carboxamide
FORMUL      3ZM    C22 H25 Cl1 N4 O2 S1

RESIDUE   3ZN     76
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C11    4 C9   H4   H5   H6
CONECT      C12    3 C13  N8   O19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C17  H7
CONECT      C15    3 C16  C17  O20
CONECT      C16    3 C15  C18  O22
CONECT      C17    3 C14  C15  H8
CONECT      C18    3 C13  C16  H9
CONECT      C21    4 O20  H10  H11  H12
CONECT      C23    4 C24  O22  H13  H14
CONECT      C24    4 C23  C25  H15  H16
CONECT      C25    4 C24  O26  H17  H18
CONECT      C27    4 O26  H19  H20  H21
CONECT      C28    3 O7   N29  O30
CONECT      N1     3 C2   C5   H22
CONECT      C4     4 C3   C5   O7   H24
CONECT      C5     4 N1   C4   H25  H26
CONECT      C6     4 C3   N8   H27  H28
CONECT      O7     2 C28  C4
CONECT      N8     3 C12  C6   C9
CONECT      C9     4 C11  N8   C10  H29
CONECT      C10    4 C9   H30  H31  H32
CONECT      O19    1 C12
CONECT      O20    2 C15  C21
CONECT      O22    2 C16  C23
CONECT      O26    2 C25  C27
CONECT      N29    3 C28  C31  H33
CONECT      O30    1 C28
CONECT      C31    4 N29  C32  H34  H35
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C36  H36
CONECT      C34    3 C35  C36  H37
CONECT      C35    3 C34  C37  H38
CONECT      C36    3 C33  C34  H39
CONECT      C37    3 C32  C35  H40
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 N1
CONECT      H24    1 C4
CONECT      H25    1 C5
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H28    1 C6
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 N29
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C37
END   
HET    3ZN             76
HETNAM     3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](pro
HETNAM   2 3ZN pan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate
FORMUL      3ZN    C28 H39 N3 O6

RESIDUE   3ZO     36
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C4   C8
CONECT      OP1    1 P
CONECT      OP2    2 P    H4
CONECT      OP3    2 P   HOP3
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H8     1 C8
xxCONECT      H4     1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    3ZO             36
HETSYN     3ZO 2'-deoxy-5'-2,3-dihydroxanthylic acid
HETNAM     3ZO 2'-DEOXY-XANTHOSINE-5'-MONOPHOSPHATE
FORMUL      3ZO    C10 H13 N4 O8 P1

RESIDUE   3ZP    138
CONECT      C1     4 C2   C    H1   H2
CONECT      O1     1 C16
CONECT      C2     4 C1   O2   C3   H3
CONECT      O2     2 C2   C16
CONECT      C3     4 C2   C4   C37  H4
CONECT      O3     2 C14  H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   C36
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   O
CONECT      C9     4 C8   C10  C35  H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  C33  H12
CONECT      C12    4 C11  C13  O4   H13
CONECT      C13    4 C12  C14  C17  H14
CONECT      C14    4 O3   C13  C15  H15
CONECT      C15    4 C14  C16  H16  H17
CONECT      C16    3 O1   O2   C15
CONECT      O11    1 C34
CONECT      C34    3 O11  C33  H18
CONECT      C33    4 C11  C34  H19  H20
CONECT      O4     2 C12  C18
CONECT      C18    4 O4   O5   C19  H21
CONECT      O5     2 C18  C22
CONECT      C22    4 O5   C23  C21  H22
CONECT      C23    4 C22  H23  H24  H25
CONECT      C21    4 C22  O6   C20  H26
CONECT      O6     2 C21  C24
CONECT      C24    4 O6   O7   C25  H27
CONECT      O7     2 C24  C28
CONECT      C28    4 O7   C29  C27  H28
CONECT      C29    4 C28  H29  H30  H31
CONECT      C27    4 C28  O8   C26  H32
CONECT      O8     2 C27  H33
CONECT      C26    4 C27  O9   C30  C25
CONECT      O9     2 C26  H34
CONECT      C30    4 C26  H35  H36  H37
CONECT      C25    4 C24  C26  H38  H39
CONECT      C20    4 C21  N    C19  H40
CONECT      N      3 C20  C32  C31
CONECT      C32    4 N    H42  H43  H44
CONECT      C31    4 N    H45  H46  H47
CONECT      C19    4 C18  C20  O10  H48
CONECT      O10    2 C19  H49
CONECT      C17    4 C13  H50  H51  H52
CONECT      C      4 C1   H53  H54  H55
CONECT      C35    4 C9   H56  H57  H58
CONECT      O      1 C8
CONECT      C36    4 C5   H59  H60  H61
CONECT      C37    4 C3   O12  H62  H63
CONECT      O12    2 C37  C38
CONECT      C38    4 O12  O13  C39  H64
CONECT      O13    2 C38  C42
CONECT      C42    4 O13  C43  C41  H65
CONECT      C43    4 C42  H66  H67  H68
CONECT      C41    4 C42  O14  C40  H69
CONECT      O14    2 C41  H70
CONECT      C40    4 C41  O15  C39  H71
CONECT      O15    2 C40  H72
CONECT      C39    4 C38  C40  O16  H73
CONECT      O16    2 C39  C44
CONECT      C44    4 O16  H74  H75  H76
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C34
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C21
CONECT      H27    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C27
CONECT      H33    1 O8
CONECT      H34    1 O9
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H40    1 C20
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H45    1 C31
CONECT      H46    1 C31
CONECT      H47    1 C31
CONECT      H48    1 C19
CONECT      H49    1 O10
CONECT      H50    1 C17
CONECT      H51    1 C17
CONECT      H52    1 C17
CONECT      H53    1 C
CONECT      H54    1 C
CONECT      H55    1 C
CONECT      H56    1 C35
CONECT      H57    1 C35
CONECT      H58    1 C35
CONECT      H59    1 C36
CONECT      H60    1 C36
CONECT      H61    1 C36
CONECT      H62    1 C37
CONECT      H63    1 C37
CONECT      H64    1 C38
CONECT      H65    1 C42
CONECT      H66    1 C43
CONECT      H67    1 C43
CONECT      H68    1 C43
CONECT      H69    1 C41
CONECT      H70    1 O14
CONECT      H71    1 C40
CONECT      H72    1 O15
CONECT      H73    1 C39
CONECT      H74    1 C44
CONECT      H75    1 C44
CONECT      H76    1 C44
END   
HET    3ZP            138
HETSYN     3ZP Macrocin; Tylosin C
HETNAM     3ZP 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)
HETNAM   2 3ZP -4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bi
HETNAM   3 3ZP s(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]
HETNAM   4 3ZP oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4
HETNAM   5 3ZP ,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4
HETNAM   6 3ZP -oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11
HETNAM   7 3ZP ,13-dien-7-yl]ethanal
FORMUL      3ZP    C45 H75 N O17

RESIDUE   3ZQ     20
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   O8   H3
CONECT      C6     4 C5   C1   O7   H4
CONECT      C1     4 C6   C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      O7     2 C6   H11
CONECT      O8     2 C5   H12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 O7
CONECT      H12    1 O8
END   
HET    3ZQ             20
HETNAM     3ZQ (1S,2S)-cyclohexane-1,2-diol
FORMUL      3ZQ    C6 H12 O2

RESIDUE   3ZR     80
CONECT      C13    4 C14  C21  N12  H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C15    4 C14  C16  C20  H4
CONECT      C16    4 C15  C17  H5   H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C15  C19  H13  H14
CONECT      C21    3 C13  N22  O41
CONECT      C24    4 C25  C23  H15  H16
CONECT      C25    3 C24  C29  C26
CONECT      C27    3 C26  N28  H17
CONECT      C29    3 C25  N28  O30
CONECT      C31    4 C23  O32  H18  P1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  N12
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  H20  H21
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H22
CONECT      C07    3 C06  C08  H23
CONECT      C08    3 C07  C09  H24
CONECT      C09    3 C08  CL   C11
CONECT      CL     1 C09
CONECT      C11    3 C05  C09  H25
CONECT      N12    3 C13  C02  H26
CONECT      N22    3 C21  C23  H27
CONECT      C23    4 C24  C31  N22  H28
CONECT      C26    3 C25  C27  H29
CONECT      N28    2 C27  C29
CONECT      O30    1 C29
CONECT      O32    2 C31  H30
CONECT      O41    1 C21
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C27
CONECT      H18    1 C31
CONECT      H20    1 C04
CONECT      H21    1 C04
CONECT      H22    1 C06
CONECT      H23    1 C07
CONECT      H24    1 C08
CONECT      H25    1 C11
CONECT      H26    1 N12
CONECT      H27    1 N22
CONECT      H28    1 C23
CONECT      H29    1 C26
CONECT      H30    1 O32
CONECT      P1     4 C31  O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   C7
CONECT      O3     2 P1   C5
CONECT      C5     4 O3   C6   H19  H31
CONECT      C6     4 C5   H32  H33  H34
CONECT      C7     4 O2   C8   H35  H36
CONECT      C8     4 C7   H37  H38  H39
CONECT      H19    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C8
END   
HET    3ZR             80
HETNAM     3ZR diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-
HETNAM   2 3ZR 3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrr
HETNAM   3 3ZR ol-3-yl)propyl]phosphonate
FORMUL      3ZR    C28 H39 Cl1 N3 O8 P1

RESIDUE   3ZS     14
CONECT      C01    4 C02  C05  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  O06  H7
CONECT      C05    4 C01  C04  O06  H8
CONECT      O06    2 C04  C05
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
END   
HET    3ZS             14
HETNAM     3ZS (1R,5S)-6-oxabicyclo[3.1.0]hexane
FORMUL      3ZS    C5 H8 O1

RESIDUE   3ZU     32
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C10
CONECT      C2     3 C3   C10  H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C8   N1
CONECT      C5     3 C6   N1   C13
CONECT      C6     3 C5   C8   O3
CONECT      C7     3 N2   C11  C15
CONECT      C8     3 C4   C6   C9
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 O1   C2   C9
CONECT      N1     3 C4   C5   O2
CONECT      O2     1 N1
CONECT      O3     1 C6
CONECT      N2     3 C7   H9   H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C5   C12  C14
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C7   C14  H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H7     1 C9
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
END   
HET    3ZU             32
HETNAM     3ZU (2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-
HETNAM   2 3ZU 3H-indol-3-one
FORMUL      3ZU    C15 H12 N2 O3

RESIDUE   3ZV     33
CONECT      C5     4 O4   H1   H2   H3
CONECT      O4     2 C5   C3
CONECT      C6     3 C7   C3   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C1   N9
CONECT      C10    3 C11  N9   C18
CONECT      C11    3 C10  C1   O12
CONECT      C13    3 O14  C16  C20
CONECT      C15    4 O14  H6   H7   H8
CONECT      C1     3 C8   C11  C2
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 O4   C6   C2
CONECT      N9     2 C8   C10
CONECT      O12    1 C11
CONECT      O14    2 C13  C15
CONECT      C16    3 C13  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C10  C17  C19
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C13  C19  H13
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C2
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C20
END   
HET    3ZV             33
HETNAM     3ZV 5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
FORMUL      3ZV    C16 H13 N1 O3

RESIDUE   3ZZ     75
CONECT      CHA    3 C1A  C4D  H1
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  H2   H3
CONECT      CBA    4 CAA  CGA  H4   H5
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H6
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H7   H8   H9
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  IN
CONECT      CHB    3 C4A  C1B  H10
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H11  H12  H13
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB  H14
CONECT      CBB    3 CAB  H15  H16
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  IN
CONECT      CHC    3 C4B  C1C  H17
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  H18  H19  H20
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    3 C3C  CBC  H21
CONECT      CBC    3 CAC  H22  H23
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  IN
CONECT      CHD    3 C4C  C1D  H24
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  H25  H26  H27
CONECT      C3D    3 C2D  CAD  C4D
CONECT      CAD    4 C3D  CBD  H28  H29
CONECT      CBD    4 CAD  CGD  H30  H31
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H32
CONECT      O2D    1 CGD
CONECT      C4D    3 CHA  C3D  ND
CONECT      ND     3 C1D  C4D  IN
CONECT      IN     4 NA   NB   NC   ND
CONECT      H1     1 CHA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 O2A
CONECT      H7     1 CMA
CONECT      H8     1 CMA
CONECT      H9     1 CMA
CONECT      H10    1 CHB
CONECT      H11    1 CMB
CONECT      H12    1 CMB
CONECT      H13    1 CMB
CONECT      H14    1 CAB
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CHC
CONECT      H18    1 CMC
CONECT      H19    1 CMC
CONECT      H20    1 CMC
CONECT      H21    1 CAC
CONECT      H22    1 CBC
CONECT      H23    1 CBC
CONECT      H24    1 CHD
CONECT      H25    1 CMD
CONECT      H26    1 CMD
CONECT      H27    1 CMD
CONECT      H28    1 CAD
CONECT      H29    1 CAD
CONECT      H30    1 CBD
CONECT      H31    1 CBD
CONECT      H32    1 O1D
END   
HET    3ZZ             75
HETNAM     3ZZ PROTOPORPHYRIN IX CONTAINING INDIUM
FORMUL      3ZZ    C34 H32 In1 N4 O4

RESIDUE   400     66
CONECT      C1     3 N2   C4   N9
CONECT      N2     2 C1   N3
CONECT      N3     3 N2   C5   H3
CONECT      C4     3 C1   C5   S8
CONECT      C5     3 N3   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   S8   C25
CONECT      S8     2 C4   C7
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C11  O12
CONECT      C11    3 C10  C13  C17
CONECT      O12    1 C10
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  H17
CONECT      N18    3 C15  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C24
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 N18  C22 H231 H232
CONECT      C24    4 N21 H241 H242 H243
CONECT      C25    3 C7   O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    4 N27  C29  C30  H28
CONECT      C29    3 C28  C31  C35
CONECT      C30    4 C28  C36 H301 H302
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34  H35
CONECT      C36    4 C30 H361 H362 H363
CONECT      H9     1 N9
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H27    1 N27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    400             66
HETSYN     400 PHA-828300
HETNAM     400 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N
HETNAM   2 400 -[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBO
HETNAM   3 400 XAMIDE
FORMUL      400    C27 H30 N6 O2 S1

RESIDUE   401     51
CONECT      O22    2 C1  HO22
CONECT      O23    1 C1
CONECT      C1     3 O22  O23  C2
CONECT      C2     4 C1   C3   C5   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O30
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O30    2 C9   C21
CONECT      C21    4 O30  H21 H21A H21B
CONECT      C12    4 C8   N24  H12 H12A
CONECT      N24    3 C12  C13 HN24
CONECT      C13    3 N24  O25  C14
CONECT      O25    1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  F26
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  F27  F28  F29
CONECT      F26    1 C15
CONECT      F27    1 C20
CONECT      F28    1 C20
CONECT      F29    1 C20
CONECT     HO22    1 O22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN24    1 N24
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    401             51
HETSYN     401 (S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methy
HETSYN   2 401 l]-4-methoxybenzyl} butyric acid
HETNAM     401 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbon
HETNAM   2 401 yl}amino)methyl]-4-methoxybenzyl}butanoic acid
FORMUL      401    C21 H21 F4 N1 O4

RESIDUE   402     22
CONECT      S1     3 FE1  FE2  C1
CONECT      S2     3 FE1  FE2  C2
CONECT      O3     1 C3
CONECT      N4     1 C4
CONECT      O5     1 C5
CONECT      N6     1 C6
CONECT      O7     1 C7
CONECT      C3     2 FE1  O3
CONECT      C4     2 FE1  N4
CONECT      C5     3 FE1  FE2  O5
CONECT      C6     2 FE2  N6
CONECT      C7     2 FE2  O7
CONECT      C2     4 S2   N1   H7   H8
CONECT      N1     3 C2   C1   H9
CONECT      C1     4 S1   N1   H11  H12
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    402             22
HETNAM     402 dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiol
HETNAM   2 402 atato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)
FORMUL      402    C7 H5 Fe2 N3 O3 S2 2+

RESIDUE   403     53
CONECT      C1     4 C2   C3   O21  H1
CONECT      C2     3 C1   N4   O10
CONECT      C3     4 C1   C6   O22  H3
CONECT      N4     3 C2   C11  C12
CONECT      N5     3 C13  C14 C151
CONECT      C6     3 C3   O17  N20
CONECT      S8     2 C9   C15
CONECT      C9     3 S8   C18  C23
CONECT      O10    1 C2
CONECT      C11    4 N4   C14  H11 H11A
CONECT      C12    4 N4   C13  H12 H12A
CONECT      C13    4 N5   C12  H13 H13A
CONECT      C14    4 N5   C11  H14 H14A
CONECT      C15    3 S8   C19  H15
CONECT      O17    1 C6
CONECT      C18    3 C9   C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      N20    3 C6   C25 HN20
CONECT      O21    2 C1  HO21
CONECT      O22    2 C3  HO22
CONECT      C23    4 C9   C25  H23 H23A
CONECT      C25    4 N20  C23  H25 H25A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     C151    3 N5  C181 C191
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      C16    3 C17  C20  H21
CONECT      C17    3 C16 C181  H22
CONECT     C181    3C151  C17 H231
CONECT     C191    3C151  C20  CL1
CONECT      C20    3 C16 C191  H24
CONECT      CL1    1C191
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT     H231    1C181
CONECT      H24    1 C20
END   
HET    403             53
HETNAM     403 (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydr
HETNAM   2 403 oxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
FORMUL      403    C20 H24 Cl1 N3 O4 S1

RESIDUE   404     52
CONECT      C1     3 C2   N6   N13
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   N4   C9
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N21
CONECT      N6     2 C1   C5
CONECT      N7     3 C2   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C3   N8   C10
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C10  H12 H12A H12B
CONECT      N13    3 C1   C14 HN13
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C5   C22 HN21
CONECT      C22    4 N21  C23  C25  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C22  O26  H25 H25A
CONECT      O26    2 C25 HO26
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HO26    1 O26
CONECT      HN7    1 N7
END   
HET    404             52
HETNAM     404 (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,
HETNAM   2 404 3-d]pyrimidin-5-yl]amino}butan-1-ol
FORMUL      404    C19 H26 N6 O1

RESIDUE   405     37
CONECT      F2     1 C15
CONECT      C15    4 F2   F    F1   C12
CONECT      F      1 C15
CONECT      F1     1 C15
CONECT      C12    3 C15  C11  C13
CONECT      C11    3 C12  C10  H1
CONECT      C10    3 C11  C9   H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C9   H4
CONECT      C9     3 C10  C14  O
CONECT      O      2 C9   C6
CONECT      C6     4 O    C7   C3   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   N    H8   H9
CONECT      N      3 C8   H10  H11
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C2   C    H14
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C4   C    H16
CONECT      C      3 C1   C5   H17
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C
END   
HET    405             37
HETSYN     405 (S)-Norfluoxetine
HETNAM     405 (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-am
HETNAM   2 405 ine
FORMUL      405    C16 H16 F3 N1 O1

RESIDUE   406     73
CONECT      C1     3 C2   C6   C41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT      C11    4 C4   N12 H111 H112
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N17  H15
CONECT      C16    4 N12  C15 H161 H162
CONECT      N17    3 C15  C18  C19
CONECT      C18    4 N17 H181 H182 H183
CONECT      C19    4 N17 H191 H192 H193
CONECT      N20    2 C21  C25
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 N20  C24  H25
CONECT      C26    3 C24  N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  N32
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N32    3 C28  C38  H32
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  N40
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 N32  C33  C37
CONECT      C39    4 C37 H391 H392 H393
CONECT      N40    3 C34  C41  H40
CONECT      C41    3 C1   N40  O42
CONECT      O42    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H33    1 C33
CONECT      H32    1 N32
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H40    1 N40
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
END   
HET    406             73
HETSYN     406 INNO-406
HETNAM     406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(
HETNAM   2 406 3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUO
HETNAM   3 406 ROMETHYL) BENZAMIDE
FORMUL      406    C30 H31 F3 N8 O1

RESIDUE   407     31
CONECT      C1     3 C2   N3   O4
CONECT      C2     4 C1   C6   N7   H1
CONECT      N3     3 C1   O5   H2
CONECT      O4     1 C1
CONECT      O5     2 N3   H3
CONECT      C6     4 C2   H4   H5   H6
CONECT      N7     3 C2   S8   H7
CONECT      S8     4 N7   O9   O10  C18
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C18    3 S8   C19  C23
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C18  C22  H10
CONECT      F24    1 C21
CONECT      C25    4 C20  H11  H12  H13
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 O5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
END   
HET    407             31
HETNAM     407 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-al
HETNAM   2 407 aninamide
FORMUL      407    C10 H13 F1 N2 O4 S1

RESIDUE   408     37
CONECT      F      1 C15
CONECT      O      2 C9   C2
CONECT      N      3 C    H1   H2
CONECT      C11    3 C12  C10  H4
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C9   H6
CONECT      C15    4 F    C12  F2   F1
CONECT      F2     1 C15
CONECT      F1     1 C15
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 O    C14  C10
CONECT      C2     4 O    C1   C3   H8
CONECT      C1     4 C2   C    H9   H10
CONECT      C      4 N    C1   H11  H12
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H13
CONECT      C7     3 C8   C6   H14
CONECT      C6     3 C7   C5   H15
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 C3   C5   H17
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C10
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C4
END   
HET    408             37
HETSYN     408 (R)-Norfluoxetine
HETNAM     408 (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-am
HETNAM   2 408 ine
FORMUL      408    C16 H16 F3 N1 O1

RESIDUE   409     47
CONECT      O8     1 C4
CONECT      C4     3 O8   C3   N5
CONECT      C3     4 C4   C2   N7   H1
CONECT      C2     4 C3   C1   O6   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      O6     2 C2   H6
CONECT      N7     3 C3   H7   H8
CONECT      N5     3 C4   S9   H10
CONECT      S9     4 N5   O10  O11  C12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      C12    3 S9   C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H14
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C18  C22  H17
CONECT      C27    3 C21  N28  N26
CONECT      N28    3 C27  H18  H19
CONECT      N26    2 C27  C25
CONECT      C25    3 N26  N24  H20
CONECT      N24    2 C22  C25
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 N7
CONECT      H10    1 N5
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 N28
CONECT      H19    1 N28
CONECT      H20    1 C25
END   
HET    409             47
HETNAM     409 N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threon
HETNAM   2 409 inamide
FORMUL      409    C18 H19 N5 O4 S1

RESIDUE   40A     39
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C8'
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N9   C7' H18' H28'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT     H18'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40A             39
HETNAM     40A N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl
HETNAM   2 40A ]glycine
FORMUL      40A    C12 H17 N7 O3

RESIDUE   40B     46
CONECT      OAD    1 PBC
CONECT      PBC    4 OAD  OAE  OAA  CBB
CONECT      OAE    2 PBC  H1
CONECT      OAA    2 PBC  H2
CONECT      CBB    4 PBC  PBD  OAC  CAU
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    2 PBD  H3
CONECT      OAG    2 PBD  H4
CONECT      OAB    1 PBD
CONECT      OAC    2 CBB  H5
CONECT      CAU    3 CBB  CAR  CAL
CONECT      CAR    3 CAU  CAV  H6
CONECT      CAL    3 CAU  CAJ  H7
CONECT      CAJ    3 CAL  CAM  H8
CONECT      CAM    3 CAJ  CAV  H9
CONECT      CAV    3 CAR  CAM  CAW
CONECT      CAW    3 CAV  CBA  CAN
CONECT      CBA    3 CAW  CAZ  H10
CONECT      CAN    3 CAW  CAK  H11
CONECT      CAK    3 CAN  CAQ  H12
CONECT      CAQ    3 CAK  CAZ  H13
CONECT      CAZ    3 CBA  CAQ  CAY
CONECT      CAY    3 CAZ  CAP  CAX
CONECT      CAP    3 CAY  CAI  H14
CONECT      CAI    3 CAP  CAH  H15
CONECT      CAH    3 CAI  CAO  H16
CONECT      CAO    3 CAH  CAX  H17
CONECT      CAX    3 CAY  CAO  H18
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAA
xxCONECT      H3     1 OAF
xxCONECT      H4     1 OAG
CONECT      H5     1 OAC
CONECT      H6     1 CAR
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 CAM
CONECT      H10    1 CBA
CONECT      H11    1 CAN
CONECT      H12    1 CAK
CONECT      H13    1 CAQ
CONECT      H14    1 CAP
CONECT      H15    1 CAI
CONECT      H16    1 CAH
CONECT      H17    1 CAO
CONECT      H18    1 CAX
END   
HET    40B             46
HETNAM     40B [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(pho
HETNAM   2 40B sphonic acid)
FORMUL      40B    C19 H18 O7 P2

RESIDUE   40C     37
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     3 C2   C6   C8'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N1   C7' H18' H28'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     H18'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40C             37
HETNAM     40C N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-a
HETNAM   2 40C minopropyl]glycine
FORMUL      40C    C11 H17 N5 O4

RESIDUE   40D     40
CONECT      F2     1 C16
CONECT      C16    4 F2   F    F1   C13
CONECT      F      1 C16
CONECT      F1     1 C16
CONECT      C13    3 C16  C12  C14
CONECT      C12    3 C13  C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  BR   C10
CONECT      BR     1 C15
CONECT      C10    3 C11  C15  O
CONECT      O      2 C10  C1
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      C1     4 O    C2   C9   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C4     3 C5   C9   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C1   C4   C8
CONECT      C3     4 C2   N1   H12  H13
CONECT      N1     3 C3   C18  H14
CONECT      C18    4 N1   H15  H16  H17
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N1
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
END   
HET    40D             40
HETNAM     40D 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-ph
HETNAM   2 40D enyl-propan-1-amine
FORMUL      40D    C17 H17 Br1 F3 N1 O1

RESIDUE   40E     18
CONECT      C1     3 O11  O12  C2
CONECT      O11    2 C1   H1
CONECT      O12    1 C1
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H2
CONECT      C4     4 N3   C41  C42  H3
CONECT      C41    4 C4   H4   H5   H6
CONECT      C42    4 C4   H7   H8   H9
CONECT      H1     1 O11
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C41
CONECT      H5     1 C41
CONECT      H6     1 C41
CONECT      H7     1 C42
CONECT      H8     1 C42
CONECT      H9     1 C42
END   
HET    40E             18
HETNAM     40E oxo(propan-2-ylamino)acetic acid
FORMUL      40E    C5 H9 N1 O3

RESIDUE   40F     24
CONECT      O1     2 C    H1
CONECT      C7     4 C6   C1   H2   H3
CONECT      O2     2 C4   H4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C1     4 C7   C2   N    C
CONECT      C5     4 C6   C3   C2   H7
CONECT      C4     3 O2   C3   O3
CONECT      C3     4 C5   C4   C2   H8
CONECT      C2     4 C1   C5   C3   H9
CONECT      O3     1 C4
CONECT      N      3 C1   H10  H11
CONECT      C      3 O1   C1   O
CONECT      O      1 C
CONECT      H1     1 O1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 O2
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 N
CONECT      H11    1 N
END   
HET    40F             24
HETNAM     40F (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxy
HETNAM   2 40F lic acid
FORMUL      40F    C8 H11 N1 O4

RESIDUE   40G     40
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C8'
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N9   C7' H18' H28'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     H18'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40G             40
HETNAM     40G N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[
HETNAM   2 40G (2S)-2-aminopropyl]glycine
FORMUL      40G    C12 H17 N7 O4

RESIDUE   40H     28
CONECT      O1     2 C8   H1
CONECT      C7     4 C6   C5   H2   H3
CONECT      O2     1 C9
CONECT      C6     4 C7   C5   H4   H5
CONECT      C1     4 C2   C9   N    C
CONECT      C5     4 C7   C6   C4   C
CONECT      C4     4 C5   C3   C2   H6
CONECT      C3     4 C4   C2   C8   H7
CONECT      C2     4 C1   C4   C3   H8
CONECT      O3     2 C9   H9
CONECT      C9     3 O2   C1   O3
CONECT      N      3 C1   H10  H11
CONECT      C8     3 O1   C3   O
CONECT      O      1 C8
CONECT      C      4 C1   C5   H13  H14
CONECT      H1     1 O1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 O3
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    40H             28
HETNAM     40H (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cy
HETNAM   2 40H clopropane]-4,6-dicarboxylic acid
FORMUL      40H    C10 H13 N1 O4

RESIDUE   40I     70
CONECT      C26    3 C27  O32  N25
CONECT      C27    3 C26  C28  O31
CONECT      C28    3 C27  C29  H12
CONECT      C29    3 C28  C30  H32
CONECT      C30    3 C29  O31  H33
CONECT      O32    1 C26
CONECT      O31    2 C27  C30
CONECT      N25    3 C26  C21  H36
CONECT      C21    4 N25  C20  C22  H7
CONECT      C20    3 C21  O33  N19
CONECT      O33    1 C20
CONECT      C22    4 C21  C24  C23  H8
CONECT      C24    4 C22  H9   H10  H11
CONECT      C23    4 C22  H29  H30  H31
CONECT      N19    3 C20  C14  H35
CONECT      C14    4 N19  C13  C15  H24
CONECT      C13    3 C14  O34  N12
CONECT      O34    1 C13
CONECT      C15    4 C14  C16  H2   H3
CONECT      C16    4 C15  C17  C18  H25
CONECT      C17    4 C16  H4   H5   H6
CONECT      C18    4 C16  H26  H27  H28
CONECT      C07    4 C06  C08  H20  H21
CONECT      C03    4 C04  C02  N12  H14
CONECT      C06    4 C07  C05  H18  H19
CONECT      C10    3 C05  N09  O11
CONECT      C04    4 C03  C05  H15  H16
CONECT      C02    3 C03  O01  H13
CONECT      C05    4 C06  C10  C04  H17
CONECT      C08    4 C07  N09  H22  H23
CONECT      N12    3 C13  C03  H1
CONECT      N09    3 C10  C08  H34
CONECT      O01    1 C02
CONECT      O11    1 C10
CONECT      H12    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H36    1 N25
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H35    1 N19
CONECT      H24    1 C14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H25    1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H14    1 C03
CONECT      H18    1 C06
CONECT      H19    1 C06
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H13    1 C02
CONECT      H17    1 C05
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H1     1 N12
CONECT      H34    1 N09
END   
HET    40I             70
HETNAM     40I N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[
HETNAM   2 40I (2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3
HETNAM   3 40I -yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanyliden
HETNAM   4 40I e-butan-2-yl]furan-2-carboxamide
FORMUL      40I    C24 H36 N4 O6

RESIDUE   40J     42
CONECT      OAQ    2 CAH  H1
CONECT      CAH    4 OAQ  CAG  CAI  H2
CONECT      CAG    4 CAH  OAR  CAK  H3
CONECT      OAR    2 CAG  H4
CONECT      CAK    4 CAG  CAN  OAJ  H5
CONECT      CAN    4 CAK  CL1  H6   H7
CONECT      CL1    1 CAN
CONECT      OAJ    2 CAK  CAI
CONECT      CAI    4 CAH  OAJ  CAM  OAL
CONECT      CAM    4 CAI  CL2  H8   H9
CONECT      CL2    1 CAM
CONECT      OAL    2 CAI  CAE
CONECT      CAE    4 OAL  OAF  CAD  H10
CONECT      OAF    2 CAE  CAA
CONECT      CAA    4 OAF  CAO  CAB  H11
CONECT      CAO    4 CAA  OAS  H12  H13
CONECT      OAS    2 CAO  H14
CONECT      CAB    4 CAA  CL3  CAC  H15
CONECT      CL3    1 CAB
CONECT      CAC    4 CAB  OAT  CAD  H16
CONECT      OAT    2 CAC  H17
CONECT      CAD    4 CAE  CAC  OAP  H18
CONECT      OAP    2 CAD  H19
CONECT      H1     1 OAQ
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 OAR
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAE
CONECT      H11    1 CAA
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 OAS
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 OAT
CONECT      H18    1 CAD
CONECT      H19    1 OAP
END   
HET    40J             42
HETSYN     40J sucralose
HETNAM     40J 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chlor
HETNAM   2 40J o-4-deoxy-alpha-D-galactopyranoside
FORMUL      40J    C12 H19 Cl3 O8

RESIDUE   40K     36
CONECT      C10    3 N09  C11  N16
CONECT      C13    3 C12  C14  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C24 CL23
CONECT      C24    3 C22  C25  H4
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H5
CONECT      C04    4 C02  C05  H6   H7
CONECT      C05    4 C04  S06  C18  H8
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  N08  N16
CONECT      N08    2 C07  N09
CONECT      N09    2 C10  N08
CONECT      C11    3 C10  C12  S15
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  S15  H10
CONECT      S15    2 C11  C14
CONECT      N16    3 C10  C07  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 C05  N17  C19
CONECT      C19    3 C20  C18  C25
CONECT     CL23    1 C22
CONECT      C25    3 C24  C19  H11
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 O03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C25
END   
HET    40K             36
HETNAM     40K [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]tr
HETNAM   2 40K iazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
FORMUL      40K    C16 H11 Cl1 N4 O2 S2

RESIDUE   40L     49
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  H6   H7   H8
CONECT      C24    3 C23  C25  N29
CONECT      C01    3 C02  C06  H9
CONECT      C02    3 C01  C03  H10
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  F07
CONECT      F07    1 C06
CONECT      N08    2 C04  C18
CONECT      C09    3 C05  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  C18
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 N08  N11  C19
CONECT      C19    4 C20  C18  N22  H14
CONECT      N22    3 C19  C23  H15
CONECT      C23    3 C24  N22  N28
CONECT      C25    3 C24  N26  N31
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  H16
CONECT      N28    2 C23  C27
CONECT      N29    3 C24  C30  H17
CONECT      C30    3 N29  N31  H18
CONECT      N31    2 C25  C30
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 N22
CONECT      H16    1 C27
CONECT      H17    1 N29
CONECT      H18    1 C30
END   
HET    40L             49
HETNAM     40L 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]
HETNAM   2 40L quinazolin-4(3H)-one
FORMUL      40L    C22 H18 F1 N7 O1

RESIDUE   40M     59
CONECT      O      1 C6
CONECT      C6     3 O    C7   N
CONECT      C7     4 C6   C8   H1   H2
CONECT      C8     4 C7   H3   H4   H5
CONECT      N      3 C6   C4   H6
CONECT      C4     3 N    C5   C2
CONECT      C5     3 C4   C3   H7
CONECT      C3     3 C5   C1   H8
CONECT      C1     3 C3   C    H9
CONECT      C      3 C1   C25  C2
CONECT      C25    4 C    H10  H11  H12
CONECT      C2     3 C4   C    N1
CONECT      N1     3 C2   C12  H13
CONECT      C12    3 N1   N3   N2
CONECT      N3     2 C12  C11
CONECT      C11    3 N3   C9   H14
CONECT      C9     3 C11  C13  C10
CONECT      C13    3 C9   C14  H15
CONECT      N2     2 C12  C10
CONECT      C10    3 C9   N2   C15
CONECT      C15    3 C10  C16  H16
CONECT      C16    3 C15  C14  H17
CONECT      C14    3 C13  C16  C22
CONECT      C22    3 C14  C21  C20
CONECT      C21    3 C22  CL1  C19
CONECT      CL1    1 C21
CONECT      C20    3 C22  CL   C18
CONECT      CL     1 C20
CONECT      C18    3 C20  O1   C17
CONECT      O1     2 C18  C23
CONECT      C23    4 O1   H18  H19  H20
CONECT      C17    3 C18  C19  H21
CONECT      C19    3 C21  C17  O2
CONECT      O2     2 C19  C24
CONECT      C24    4 O2   H22  H23  H24
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 N1
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C17
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
END   
HET    40M             59
HETSYN     40M BLU9931 bound form
HETNAM     40M N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2
HETNAM   2 40M -yl]amino}-3-methylphenyl)propanamide
FORMUL      40M    C26 H24 Cl2 N4 O3

RESIDUE   40N     31
CONECT      FAB    1 CAN
CONECT      CAN    3 FAB  CAE  CAR
CONECT      CAE    3 CAN  CAC  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  CAF  H3
CONECT      CAF    3 CAD  CAR  H4
CONECT      CAR    3 CAN  CAF  CAO
CONECT      CAO    3 CAR  CAG  NAK
CONECT      CAG    3 CAO  CAS  H5
CONECT      CAS    3 CAG  OAA  CAU
CONECT      OAA    1 CAS
CONECT      CAU    3 CAS  CAI  CAT
CONECT      CAI    3 CAU  CAQ  H6
CONECT      CAQ    3 CAI  OAM  CAP
CONECT      OAM    2 CAQ  CAJ
CONECT      CAJ    4 OAM  OAL  H7   H8
CONECT      OAL    2 CAJ  CAP
CONECT      CAP    3 CAQ  OAL  CAH
CONECT      CAH    3 CAP  CAT  H9
CONECT      CAT    3 CAU  CAH  NAK
CONECT      NAK    3 CAO  CAT  H10
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 NAK
END   
HET    40N             31
HETNAM     40N 6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
FORMUL      40N    C16 H10 F1 N1 O3

RESIDUE   40O     20
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   O8   H3
CONECT      C6     4 C5   C1   O7   H4
CONECT      C1     4 C6   C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      O7     2 C6   H11
CONECT      O8     2 C5   H12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 O7
CONECT      H12    1 O8
END   
HET    40O             20
HETNAM     40O (1R,2R)-cyclohexane-1,2-diol
FORMUL      40O    C6 H12 O2

RESIDUE   40P    112
CONECT      C13    3 C8   C12  H1
CONECT      C18    4 C17  C21  H2   H3
CONECT      C15    4 O16  C61  C12  H4
CONECT      C17    4 C18  O16  O65  C64
CONECT      O1     2 C2   H5
CONECT      O3     1 C2
CONECT      C2     3 O1   O3   C8
CONECT      C8     3 C13  C2   C9
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C9   C27  H8   H9
CONECT      C27    4 C10  C28  C32  C12
CONECT      C28    4 C27  C46  H10  H11
CONECT      C46    4 C28  C22  C29  H12
CONECT      C22    4 C46  H13  H14  H15
CONECT      C29    4 C46  C6   C30  H16
CONECT      C6     4 C29  H17  H18  H19
CONECT      C30    4 C29  N31  H20  H21
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  C33
CONECT      C33    4 C32  C34  H22  H23
CONECT      C34    4 C33  C35  H24  H25
CONECT      C35    4 C34  C36  H26  H27
CONECT      C36    3 C35  C38  C37
CONECT      C38    3 C36  H28  H29
CONECT      C37    4 C36  C48  H30  H31
CONECT      C48    4 C37  C49  O47  H32
CONECT      C49    4 C48  C50  H33  H34
CONECT      C50    4 C49  C51  H35  H36
CONECT      C51    4 C50  O52  C53  C43
CONECT      O52    2 C51  H37
CONECT      C53    4 C51  H38  H39  H40
CONECT      O47    2 C48  C43
CONECT      C43    4 C51  O47  O44  C42
CONECT      O44    2 C43  C23
CONECT      C42    4 C43  C55  H41  H42
CONECT      C55    4 C42  C23  H43  H44
CONECT      C23    4 O44  C55  O48  C80
CONECT      O48    2 C23  C21
CONECT      C80    4 C23  C60  H45  H46
CONECT      C60    4 C80  C81  H47  H48
CONECT      C81    4 C60  C21  H49  H50
CONECT      C21    4 C18  O48  C81  H51
CONECT      O16    2 C15  C17
CONECT      O65    2 C17  C61
CONECT      C61    4 C15  O65  C62  H52
CONECT      C62    4 C61  O66  C63  H53
CONECT      O66    2 C62  H54
CONECT      C63    4 C62  C67  C64  H55
CONECT      C67    4 C63  H56  H57  H58
CONECT      C64    4 C17  C63  H59  H60
CONECT      C12    4 C13  C15  C27  H61
CONECT      H1     1 C13
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C15
CONECT      H5     1 O1
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C46
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C29
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H28    1 C38
CONECT      H29    1 C38
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C48
CONECT      H33    1 C49
CONECT      H34    1 C49
CONECT      H35    1 C50
CONECT      H36    1 C50
CONECT      H37    1 O52
CONECT      H38    1 C53
CONECT      H39    1 C53
CONECT      H40    1 C53
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H43    1 C55
CONECT      H44    1 C55
CONECT      H45    1 C80
CONECT      H46    1 C80
CONECT      H47    1 C60
CONECT      H48    1 C60
CONECT      H49    1 C81
CONECT      H50    1 C81
CONECT      H51    1 C21
CONECT      H52    1 C61
CONECT      H53    1 C62
CONECT      H54    1 O66
CONECT      H55    1 C63
CONECT      H56    1 C67
CONECT      H57    1 C67
CONECT      H58    1 C67
CONECT      H59    1 C64
CONECT      H60    1 C64
CONECT      H61    1 C12
END   
HET    40P            112
HETNAM     40P Pinnatoxin A
FORMUL      40P    C41 H61 N1 O9

RESIDUE   40Q     39
CONECT      N7     2 C23  C20
CONECT      C23    3 N7   N6   N5
CONECT      N6     3 C23  H1   H2
CONECT      N5     3 C23  C22  H17
CONECT      C22    3 N5   O5   C21
CONECT      O5     1 C22
CONECT      C21    3 C22  N8   C20
CONECT      N8     3 C21  C18  H4
CONECT      C18    4 N8   C19  C17  H6
CONECT      C19    4 C18  N4   H7   H8
CONECT      N4     3 C19  C20  H9
CONECT      C20    3 N7   C21  N4
CONECT      C17    4 C18  N3   H10  H11
CONECT      N3     3 C17  C16  H12
CONECT      C13    3 C26  C14  C12
CONECT      C26    3 C13  C25  H13
CONECT      C25    3 C26  C16  H14
CONECT      C16    3 N3   C25  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C12    3 C13  O4   OXT
CONECT      O4     1 C12
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H4     1 N8
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 N4
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 N3
CONECT      H13    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
CONECT      H17    1 N5
END   
HET    40Q             39
HETNAM     40Q 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6
HETNAM   2 40Q -yl]methyl}amino)benzoic acid
FORMUL      40Q    C14 H16 N6 O3

RESIDUE   40R     20
CONECT      N1     3 N3   C4   C5
CONECT      C2     4 C1   C3   H1   H2
CONECT      N3     2 N1   C6
CONECT      C4     4 N1   C3   H3   H4
CONECT      C5     3 N1   N2   H5
CONECT      C6     3 N3   N2   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C3     4 C2   C4   H10  H11
CONECT      N2     2 C5   C6
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
END   
HET    40R             20
HETNAM     40R 1-butyl-1H-1,2,4-triazole
FORMUL      40R    C6 H11 N3

RESIDUE   40S     22
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C06  H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  O05  H7   H8
CONECT      O05    2 C04  H9
CONECT      C06    4 C02  C07  H10  H11
CONECT      C07    4 C06  O08  H12  H13
CONECT      O08    2 C07  H14
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 O05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 O08
END   
HET    40S             22
HETNAM     40S 3-methylpentane-1,5-diol
FORMUL      40S    C6 H14 O2

RESIDUE   40T     39
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     3 C2   C6   C8'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N1   C7' HXT' H28'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT     HXT'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40T             39
HETNAM     40T N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihyd
HETNAM   2 40T ropyrimidin-1(2H)-yl)acetyl]glycine
FORMUL      40T    C12 H18 N4 O5

RESIDUE   40U     62
CONECT      C13    3 N1   O1   C14
CONECT      C18    4 C19  C20  C12  H1
CONECT      C17    4 C16  C15  H2   H3
CONECT      C16    4 C17  C15  H4   H5
CONECT      C15    4 C17  C16  C14  H6
CONECT      C19    4 C18  H7   H8   H9
CONECT      C20    4 C18  H10  H11  H12
CONECT      C21    4 C7   H13  H14  H15
CONECT      C22    4 C7   H16  H17  H18
CONECT      C11    3 C12  N    O
CONECT      C12    4 C18  C11  N1   H19
CONECT      CL     1 C
CONECT      C      3 CL   C5   C1
CONECT      C5     3 C    C4   H20
CONECT      C4     3 C5   C3   H21
CONECT      C3     3 C4   C2   C6
CONECT      C2     3 C3   C1   H22
CONECT      C1     3 C    C2   H23
CONECT      C6     4 C3   O2   C10  C7
CONECT      O2     2 C6   H24
CONECT      C10    4 C6   C9   H25  H26
CONECT      C9     4 C10  N    H27  H28
CONECT      N      3 C11  C9   C8
CONECT      C8     4 N    C7   H29  H30
CONECT      C7     4 C21  C22  C6   C8
CONECT      O      1 C11
CONECT      N1     3 C13  C12  H31
CONECT      O1     1 C13
CONECT      C14    4 C13  C15  H32  H33
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C12
CONECT      H20    1 C5
CONECT      H21    1 C4
CONECT      H22    1 C2
CONECT      H23    1 C1
CONECT      H24    1 O2
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 C9
CONECT      H28    1 C9
CONECT      H29    1 C8
CONECT      H30    1 C8
CONECT      H31    1 N1
CONECT      H32    1 C14
CONECT      H33    1 C14
END   
HET    40U             62
HETNAM     40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimeth
HETNAM   2 40U ylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cycloprop
HETNAM   3 40U ylacetamide
FORMUL      40U    C23 H33 Cl1 N2 O3

RESIDUE   40V     69
CONECT      C10    3 C15  C07  C16
CONECT      C13    3 C15  C09  N29
CONECT      C15    3 C10  C13  O36
CONECT      C17    4 C24  C11  H1   H2
CONECT      C20    4 C19  C23  H3   H4
CONECT      C21    4 C19  N30  H5   H6
CONECT      C22    4 C23  N30  H7   H8
CONECT      C24    4 C17  C18  N30  H9
CONECT      C26    4 C23  N31  H10  H11
CONECT      C28    4 C27  O37  H12  H13
CONECT      C01    3 C02  C05  H14
CONECT      C02    3 C01  C06  H15
CONECT      C03    3 C04  C08  H16
CONECT      C04    3 C03  C09  H17
CONECT      C05    3 C01  C11  H18
CONECT      C06    3 C02  C12  H19
CONECT      C07    3 C10  C14  H20
CONECT      C08    3 C03  N29  H21
CONECT      C09    3 C13  C04  C14
CONECT      C11    3 C17  C05  C12
CONECT      C12    3 C06  C11  C18
CONECT      C14    3 C07  C09  N32
CONECT      C16    3 C10  N31  O34
CONECT      C18    4 C24  C12  H22  H23
CONECT      C19    4 C20  C21  H24  H25
CONECT      C23    4 C20  C22  C26  H26
CONECT      C25    4 O37  H27  H28  H29
CONECT      C27    4 C28  N31  H30  H31
CONECT      N29    2 C13  C08
CONECT      N30    3 C21  C22  C24
CONECT      N31    3 C26  C16  C27
CONECT      N32    3 C14  O33  O35
CONECT      O33    1 N32
CONECT      O34    1 C16
CONECT      O35    1 N32
CONECT      O36    2 C15  H33
CONECT      O37    2 C28  C25
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C02
CONECT      H16    1 C03
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C06
CONECT      H20    1 C07
CONECT      H21    1 C08
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H33    1 O36
END   
HET    40V             69
HETNAM     40V N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]me
HETNAM   2 40V thyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-c
HETNAM   3 40V arboxamide
FORMUL      40V    C28 H32 N4 O5

RESIDUE   40W     42
CONECT      N1     3 C17  H1   H2
CONECT      C4     3 C5   C3   C1
CONECT      C5     3 C4   C6   O
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   C10  C9
CONECT      C8     4 C7   C3   H5   H6
CONECT      C10    4 C7   H7   H8   H9
CONECT      C13    3 C14  C12  H10
CONECT      C15    3 C14  C16  H11
CONECT      C17    3 N1   O1   C14
CONECT      O1     1 C17
CONECT      C14    3 C13  C15  C17
CONECT      C12    3 C13  C11  H12
CONECT      C16    3 C15  C11  H13
CONECT      C11    3 C12  C16  N
CONECT      N      3 C11  C2   C3
CONECT      C2     3 N    C1   H14
CONECT      C3     3 C4   C8   N
CONECT      C9     4 C7   H15  H16  H17
CONECT      O      1 C5
CONECT      C1     3 C4   C2   C
CONECT      C      4 C1   H18  H19  H20
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C2
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    40W             42
HETNAM     40W 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-
HETNAM   2 40W yl)benzamide
FORMUL      40W    C18 H20 N2 O2

RESIDUE   40X     56
CONECT      N1     3 C15  H1   H2
CONECT      C4     4 C5   C3   H3   H4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   C22
CONECT      C7     3 C6   C8   C19
CONECT      C8     3 C7   C16  N
CONECT      C10    3 C9   C11  H5
CONECT      C13    3 C14  C12  H6
CONECT      C15    3 N1   C12  O1
CONECT      C17    4 C20  C21  C18  C16
CONECT      C20    4 C17  H7   H8   H9
CONECT      C21    4 C17  H10  H11  H12
CONECT      C22    4 C6   H13  H14  H15
CONECT      O2     1 C19
CONECT      C19    3 C7   O2   C18
CONECT      C18    4 C17  C19  H16  H17
CONECT      C16    4 C8   C17  H18  H19
CONECT      N      3 C5   C8   C9
CONECT      C9     3 C10  N    C14
CONECT      C14    3 C13  C9   O
CONECT      C12    3 C13  C15  C11
CONECT      O1     1 C15
CONECT      C11    3 C10  C12  CL
CONECT      CL     1 C11
CONECT      O      2 C14  C3
CONECT      C3     4 C4   O    C2   H20
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C    H23  H24
CONECT      C      4 C1   H25  H26  H27
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
END   
HET    40X             56
HETNAM     40X (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10
HETNAM   2 40X ,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carbo
HETNAM   3 40X xamide
FORMUL      40X    C23 H27 Cl1 N2 O3

RESIDUE   40Y     47
CONECT      N1     3 C19  H1   H2
CONECT      C4     3 C5   C3   C1
CONECT      C5     3 C4   C6   O
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   C10  C9
CONECT      C8     4 C7   C3   H5   H6
CONECT      C10    4 C7   H7   H8   H9
CONECT      C13    3 C14  C12  H10
CONECT      C15    3 C14  C16  H11
CONECT      C17    4 O1   C18  H12  H13
CONECT      O2     1 C19
CONECT      C19    3 N1   O2   C14
CONECT      C14    3 C13  C15  C19
CONECT      C12    3 C13  C11  H14
CONECT      C16    3 C15  O1   C11
CONECT      O1     2 C17  C16
CONECT      C18    4 C17  C2   H15  H16
CONECT      C2     3 C18  N    C1
CONECT      C11    3 C12  C16  N
CONECT      N      3 C2   C11  C3
CONECT      C3     3 C4   C8   N
CONECT      C9     4 C7   H17  H18  H19
CONECT      O      1 C5
CONECT      C1     3 C4   C2   C
CONECT      C      4 C1   H20  H21  H22
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C12
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    40Y             47
HETNAM     40Y 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[
HETNAM   2 40Y 2,1-d][1,5]benzoxazepine-3-carboxamide
FORMUL      40Y    C20 H22 N2 O3

RESIDUE   40Z     58
CONECT      N1     3 C17  C16  C19
CONECT      C4     3 C5   C3   C1
CONECT      C5     3 C4   C6   O
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   C8   C10  C9
CONECT      C8     4 C7   C3   H3   H4
CONECT      C10    4 C7   H5   H6   H7
CONECT      C13    3 CL   C12  C14
CONECT      C15    3 C14  C16  H8
CONECT      C17    4 N1   C18  H9   H10
CONECT      C20    3 C21  C19  O1
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C24    3 C14  N2   O2
CONECT      CL     1 C13
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  C24
CONECT      N2     3 C24  H14  H15
CONECT      O2     1 C24
CONECT      C16    3 N1   C15  C11
CONECT      C19    4 N1   C20  H16  H17
CONECT      O1     2 C20  C23
CONECT      C23    3 C22  O1   H18
CONECT      C18    4 C17  C2   H19  H20
CONECT      C2     3 C18  N    C1
CONECT      C11    3 C12  C16  N
CONECT      N      3 C2   C11  C3
CONECT      C3     3 C4   C8   N
CONECT      C9     4 C7   H21  H22  H23
CONECT      O      1 C5
CONECT      C1     3 C4   C2   C
CONECT      C      4 C1   H24  H25  H26
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C12
CONECT      H14    1 N2
CONECT      H15    1 N2
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
END   
HET    40Z             58
HETNAM     40Z 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6
HETNAM   2 40Z ,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiaze
HETNAM   3 40Z pine-3-carboxamide
FORMUL      40Z    C25 H26 Cl1 N3 O3

RESIDUE   410     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   C8   C21
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  C15  S1
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O4
CONECT      C17    3 C16  S1   C18
CONECT      S1     2 C14  C17
CONECT      C18    3 C17  O2   O3
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      O4     2 C16  C19
CONECT      C19    4 O4   C20  H19 H19A
CONECT      C20    3 C19  O5   O6
CONECT      O5     1 C20
CONECT      O6     2 C20  HO6
CONECT      BR1    1 C15
CONECT      C21    4 N1   C22  C26  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C21  C25  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HO3    1 O3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO6    1 O6
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    410             59
HETNAM     410 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbo
HETNAM   2 410 nyl)amino]phenyl}thiophene-2-carboxylic acid
FORMUL      410    C26 H24 Br1 N1 O6 S1

RESIDUE   411     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N1   C14
CONECT      N1     3 C7   C10  C11
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    3 C11  O1   N2
CONECT      O1     1 C12
CONECT      N2     3 C12  C13  HN2
CONECT      C13    3 N2   N3   N4
CONECT      N3     2 C13  HN3
CONECT      N4     3 C13  HN4 HN4A
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C17  C20  HN5
CONECT      C20    3 N5   O2   C21
CONECT      O2     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  BR
CONECT      C26    3 C21  C25  H26
CONECT      BR     1 C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    411             56
HETNAM     411 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-pheny
HETNAM   2 411 l-pyrrol-2-yl]phenyl]benzamide
FORMUL      411    C26 H22 Br1 N5 O2

RESIDUE   412     37
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  C08 H071 H072
CONECT      C08    4 C07  N16 H081 H082
CONECT      B      3 C04  O10  O13
CONECT      O10    2 B    C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 B    C12
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N16    3 C08  C17  H16
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    412             37
HETNAM     412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE
HETNAM   2 412 NETHYL)GUANIDINE
FORMUL      412    C12 H18 B1 N3 O3

RESIDUE   413     70
CONECT      O31    1 C31
CONECT      C31    3 O31  N4   C8
CONECT      N4     3 C31  C23  H4
CONECT      C23    4 N4   C24  C30  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C23  O30  O40
CONECT      O30    1 C30
CONECT      O40    2 C30  H40
CONECT      C8     4 C31  N3   C9   H8
CONECT      N3     3 C8   C5   H3
CONECT      C5     3 N3   C4   C6
CONECT      C4     3 C5   C3   HA
CONECT      C3     3 C4   C2   HB
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     2 C1   HN2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  O3   C12
CONECT      O3     2 C13  C15
CONECT      C15    4 O3  H151 H152 H153
CONECT      C12    3 C13  C11  O4
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O4     2 C12  C16
CONECT      C16    4 O4   C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H4     1 N4
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H40    1 O40
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      HA     1 C4
CONECT      HB     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    413             70
HETNAM     413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIM
HETNAM   2 413 IDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID
FORMUL      413    C31 H30 N4 O5

RESIDUE   414     67
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C36  H41
CONECT      C36    3 C37  C41  C33
CONECT      C33    4 C36  O32 H331 H332
CONECT      O32    2 C33  C30
CONECT      C30    3 O32  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C25 HN29
CONECT      C25    4 N29  C50  P24  H25
CONECT      C50    4 C25  C51  C55  H50
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C50  C54 H551 H552
CONECT      P24    4 C25  O34  O35  O23
CONECT      O34    2 P24 HO34
CONECT      O35    1 P24
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    2 C2  HO14
CONECT      O13    1 C2
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN29    1 N29
CONECT      H25    1 C25
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
xxCONECT     HO34    1 O34
CONECT      H1     1 C1
CONECT     HO14    1 O14
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    414             67
HETNAM     414 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY
HETNAM   2 414 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO
HETNAM   3 414 SPHANONAN-9-OIC ACID 6-OXIDE
FORMUL      414    C24 H31 N4 O7 P1

RESIDUE   415     46
CONECT      CAA    4 OAS  H1   H2   H3
CONECT      OAS    2 CAA  CAX
CONECT      CAX    3 OAS  CAK  CAJ
CONECT      CAK    3 CAX  CAV  H4
CONECT      CAJ    3 CAX  CAU  H5
CONECT      CAU    3 CAJ  CLC  CAI
CONECT      CLC    1 CAU
CONECT      CAI    3 CAU  CAV  H6
CONECT      CAV    3 CAK  CAI  CAO
CONECT      CAO    4 CAV  NAP  H7   H8
CONECT      NAP    3 CAO  CAM  H9
CONECT      CAM    4 NAP  CAL  H11  H12
CONECT      CAL    4 CAM  CAN  H13  H14
CONECT      CAN    4 CAL  NAQ  H15  H16
CONECT      NAQ    3 CAN  CAT  H17
CONECT      CAT    3 NAQ  OAB  NAR
CONECT      OAB    1 CAT
CONECT      NAR    3 CAT  CAW  H18
CONECT      CAW    3 NAR  CAG  CAH
CONECT      CAG    3 CAW  CAE  H19
CONECT      CAE    3 CAG  CAD  H20
CONECT      CAD    3 CAE  CAF  H21
CONECT      CAF    3 CAD  CAH  H22
CONECT      CAH    3 CAW  CAF  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAI
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 NAP
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 NAQ
CONECT      H18    1 NAR
CONECT      H19    1 CAG
CONECT      H20    1 CAE
CONECT      H21    1 CAD
CONECT      H22    1 CAF
CONECT      H23    1 CAH
END   
HET    415             46
HETNAM     415 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylu
HETNAM   2 415 rea
FORMUL      415    C18 H22 Cl1 N3 O2

RESIDUE   416     36
CONECT      C1     3 C3   C4   H1
CONECT      F1     1 C15
CONECT      O1     2 C6   C14
CONECT      CL1    1 C4
CONECT      C2     3 C5   C6   H2
CONECT      F2     1 C15
CONECT      O2     1 C13
CONECT      C3     3 C1   C6   C7
CONECT      F3     1 C15
CONECT      O3     2 C13 H141
CONECT      C4     3 C1   CL1  C5
CONECT      C5     3 C2   C4   C8
CONECT      C6     3 O1   C2   C3
CONECT      C7     3 C3   C12  H7
CONECT      C8     4 C5   C9   C10  C11
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C12    3 C7   C13  C14
CONECT      C13    3 O2   O3   C12
CONECT      C14    4 O1   C12  C15  H14
CONECT      C15    4 F1   F2   F3   C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H141    1 O3
END   
HET    416             36
HETNAM     416 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chrom
HETNAM   2 416 ene-3-carboxylic acid
FORMUL      416    C15 H14 Cl1 F3 O3

RESIDUE   417     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F37
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F36
CONECT      C6     3 C1   C5   F43
CONECT      C9     4 C3   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  N21  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13  N38  H14
CONECT      N21    3 C12  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  C33
CONECT      C25    3 N24  C26  N35
CONECT      C26    4 N21  C25 H261 H262
CONECT      C33    3 N24  N34  C39
CONECT      N34    2 C33  N35
CONECT      N35    2 C25  N34
CONECT      F36    1 C5
CONECT      F37    1 C2
CONECT      N38    3 C14 H381 H382
CONECT      C39    4 C33  F40  F41  F42
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      F42    1 C39
CONECT      F43    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    417             48
HETNAM     417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI
HETNAM   2 417 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)
HETNAM   3 417 CYCLOHEXANAMINE
FORMUL      417    C18 H19 F6 N5

RESIDUE   418     84
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C2   C26
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   O23
CONECT      O4     1 C10
CONECT      O23    2 C10  C40
CONECT      C40    4 O23  C41 H401 H402
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41 H421 H422
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  O1  H141 H142
CONECT      O1     2 C14  C32
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  O13  C37
CONECT      O13    2 C36  H13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H13    1 O13
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 O10
END   
HET    418             84
HETSYN     418 COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-
HETSYN   2 418 2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY
HETSYN   3 418 -(6-HYDROXY-BENZOIC ACID METHYL ESTER)
HETNAM     418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHEN
HETNAM   2 418 YL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYD
HETNAM   3 418 ROXY-BENZ OIC ACID METHYL ESTER
FORMUL      418    C34 H35 N3 O12

RESIDUE   419     80
CONECT      O6     1 C5
CONECT      C5     3 O6   C3   N7
CONECT      C3     4 C5   N2   C4   H3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   C9   C13  H8
CONECT      C9     4 C8   C10  C11  C12
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C13    3 C8   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  C19
CONECT      C16    4 N15  C17  C22  H16
CONECT      C19    4 N15  C18  H19 H19A
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C16  C18  C20  H17
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C16  C21  N25  H22
CONECT      N25    3 C22  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  C35  H28
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    3 C28  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    419             80
HETNAM     419 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o
HETNAM   2 419 ctahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
FORMUL      419    C31 H42 N4 O3

RESIDUE   41A     36
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  C08
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    4 C02  C05  H04 H04A
CONECT      C05    3 C04  C06  N18
CONECT      C06    3 C05  C07  S10
CONECT      C07    3 C06  C08  O09
CONECT      C08    4 C02  C07  H08 H08A
CONECT      O09    1 C07
CONECT      S10    2 C06  C11
CONECT      C11    3 S10  N12  N18
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 N12  C16  H17 H17A
CONECT      N18    2 C05  C11
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    41A             36
HETNAM     41A 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothia
HETNAM   2 41A zol-7(4H)-one
FORMUL      41A    C13 H18 N2 O2 S1

RESIDUE   41B     53
CONECT      C4     3 C5   C3   F31
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   C9   N11  H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  H4
CONECT      C20    3 C19  N21  H5
CONECT      C22    3 N21  N23  N24
CONECT      C26    4 C25  C27  H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   CL1
CONECT      C9     4 C7   O10  H10  H11
CONECT      O10    2 C9   H12
CONECT      N11    3 C7   C12  C16
CONECT      C12    3 C13  N11  H13
CONECT      C14    3 C13  C15  C18
CONECT      C16    3 C15  N11  O17
CONECT      O17    1 C16
CONECT      C18    3 C14  C19  N23
CONECT      C19    3 C20  C18  H14
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  C18
CONECT      N24    3 C22  C25  H15
CONECT      C25    4 C26  N24  C30  H16
CONECT      C27    4 C26  O28  H17  H18
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H19  H20
CONECT      C30    4 C25  C29  H21  H22
CONECT      F31    1 C4
CONECT      CL1    1 C3
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 O10
CONECT      H13    1 C12
CONECT      H14    1 C19
CONECT      H15    1 N24
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
END   
HET    41B             53
HETNAM     41B 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[
HETNAM   2 41B 2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin
HETNAM   3 41B -2(1H)-one
FORMUL      41B    C22 H22 Cl1 F1 N4 O3

RESIDUE   41D     31
CONECT      C10    4 N05  C11  H1   H2
CONECT      C01    3 C02  C06  H3
CONECT      C02    3 C01  C03  H4
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  N05  C07
CONECT      N05    3 C10  C04  C06
CONECT      C06    3 C01  N05  H7
CONECT      C07    4 C04  C08  H8   H9
CONECT      C08    4 C07  O09  H10  H11
CONECT      O09    2 C08  H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  S13  H15  H16
CONECT      S13    4 C12  O14  O15  O16
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 O09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
END   
HET    41D             31
HETNAM     41D 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonat
HETNAM   2 41D e
FORMUL      41D    C10 H15 N1 O4 S1

RESIDUE   41E     55
CONECT      CAB    4 CAU  H1   H2   H3
CONECT      CAU    3 CAB  OAC  CAZ
CONECT      OAC    1 CAU
CONECT      CAZ    3 CAU  SAT  CAI
CONECT      SAT    2 CAZ  CBA
CONECT      CAI    3 CAZ  CAJ  H4
CONECT      CAJ    3 CAI  CBA  H5
CONECT      CBA    3 SAT  CAJ  CAW
CONECT      CAW    3 CBA  OAE  NBC
CONECT      OAE    1 CAW
CONECT      NBC    3 CAW  CAQ  CAP
CONECT      CAQ    4 NBC  CAO  H6   H7
CONECT      CAO    4 CAQ  CBB  H8   H9
CONECT      CAP    4 NBC  CAN  H10  H11
CONECT      CAN    4 CAP  CBB  H12  H13
CONECT      CBB    4 CAO  CAN  CAM  H14
CONECT      CAM    4 CBB  CAL  H15  H16
CONECT      CAL    4 CAM  CAV  H17  H18
CONECT      CAV    3 CAL  OAD  NAR
CONECT      OAD    1 CAV
CONECT      NAR    3 CAV  CAX  H19
CONECT      CAX    3 NAR  CAK  CAG
CONECT      CAK    3 CAX  CAY  H20
CONECT      CAG    3 CAX  CAF  H21
CONECT      CAF    3 CAG  CAH  H22
CONECT      CAH    3 CAF  CAY  H23
CONECT      CAY    3 CAK  CAH  OAS
CONECT      OAS    2 CAY  CAA
CONECT      CAA    4 OAS  H24  H25  H26
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CBB
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 NAR
CONECT      H20    1 CAK
CONECT      H21    1 CAG
CONECT      H22    1 CAF
CONECT      H23    1 CAH
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
END   
HET    41E             55
HETNAM     41E 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N
HETNAM   2 41E -(3-methoxyphenyl)propanamide
FORMUL      41E    C22 H26 N2 O4 S1

RESIDUE   41F     41
CONECT      CAI    3 CAU  CAS  H1
CONECT      CAU    3 CAI  NAO  CAV
CONECT      NAO    2 CAU  NAN
CONECT      NAN    2 NAO  SAQ
CONECT      SAQ    2 NAN  CAV
CONECT      CAV    3 CAU  SAQ  CAH
CONECT      CAH    3 CAV  CAG  H2
CONECT      CAG    3 CAH  CAS  H3
CONECT      CAS    3 CAI  CAG  NAP
CONECT      NAP    3 CAS  CAR  H4
CONECT      CAR    3 NAP  OAA  NAW
CONECT      OAA    1 CAR
CONECT      NAW    3 CAR  CAK  CAJ
CONECT      CAK    4 NAW  CAM  H5   H6
CONECT      CAM    4 CAK  NAX  H7   H8
CONECT      CAJ    4 NAW  CAL  H9   H10
CONECT      CAL    4 CAJ  NAX  H11  H12
CONECT      NAX    3 CAM  CAL  CAT
CONECT      CAT    3 NAX  CAE  CAF
CONECT      CAE    3 CAT  CAC  H13
CONECT      CAC    3 CAE  CAB  H14
CONECT      CAB    3 CAC  CAD  H15
CONECT      CAD    3 CAB  CAF  H16
CONECT      CAF    3 CAT  CAD  H17
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 NAP
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAE
CONECT      H14    1 CAC
CONECT      H15    1 CAB
CONECT      H16    1 CAD
CONECT      H17    1 CAF
END   
HET    41F             41
HETNAM     41F N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-car
HETNAM   2 41F boxamide
FORMUL      41F    C17 H17 N5 O1 S1

RESIDUE   41G     39
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H21N H22N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CM7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CG     3 C2'  CD1  CD2
CONECT      OH     2 CZ   HH
CONECT      CN     3 ON2  ON   CE2
CONECT      ON2    2 CN   HN2
CONECT      CZ     3 OH   CE1  CE2
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    3 CG   C1'  O2'
CONECT      O2'    1 C2'
CONECT      CD1    3 CG   CE1  HD1
CONECT      ON     1 CN
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CN   CZ   CD2
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      H1     1 N1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      H8     1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HN2    1 ON2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
END   
HET    41G             39
HETNAM     41G 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-
HETNAM   2 41G 9-yl)ethanoyl]-2-oxidanyl-benzoic acid
FORMUL      41G    C15 H14 N5 O5 1+

RESIDUE   41H     26
CONECT      N      3 CA   H1   H2
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 N    C    CB   H4
CONECT      CB     4 CA   CG   CW   H5
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H6
CONECT      CD2    3 CG   CE2  H7
CONECT      CE1    3 CD1  CZ   H8
CONECT      CE2    3 CD2  CZ   H9
CONECT      CZ     3 CE1  CE2  H10
CONECT      CW     4 CB   H11  H12  H13
CONECT      O1     2 C    H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CD1
CONECT      H7     1 CD2
CONECT      H8     1 CE1
CONECT      H9     1 CE2
CONECT      H10    1 CZ
CONECT      H11    1 CW
CONECT      H12    1 CW
CONECT      H13    1 CW
CONECT      H14    1 O1
END   
HET    41H             26
HETNAM     41H (betaS)-beta-methyl-L-phenylalanine
FORMUL      41H    C10 H13 N1 O2

RESIDUE   41I     36
CONECT      CL     1 C14
CONECT      C14    3 CL   C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  O2
CONECT      O2     2 C11  C8
CONECT      C8     3 O2   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   O    N
CONECT      O      1 C6
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   N2   O1
CONECT      N2     3 C10 H21N H22N
CONECT      O1     1 C10
CONECT      N1     2 C9   N
CONECT      N      3 C6   N1   C3
CONECT      C3     3 N    C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    H1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C      3 C1   C5   H
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H5     1 C5
END   
HET    41I             36
HETNAM     41I 4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazin
HETNAM   2 41I e-3-carboxamide
FORMUL      41I    C17 H12 Cl1 N3 O3

RESIDUE   41J    113
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C8   H3
CONECT      C6     4 C29  H4   H5   H6
CONECT      C8     3 C2   C13  C9
CONECT      C10    4 C27  C9   H7   H8
CONECT      C13    3 C8   C12  H9
CONECT      C15    4 O16  C12  C61  H10
CONECT      C17    4 C18  O65  O16  C64
CONECT      C18    4 C17  C21  H11  H12
CONECT      C21    4 C18  O48  C81  H13
CONECT      C22    4 C46  H14  H15  H16
CONECT      O52    2 C51  H17
CONECT      C51    4 O52  C53  C50  C43
CONECT      C53    4 C51  H18  H19  H20
CONECT      C50    4 C51  C49  H21  H22
CONECT      C49    4 C50  C48  H23  H24
CONECT      C48    4 C49  O47  C37  H25
CONECT      O47    2 C48  C43
CONECT      C43    4 C51  O47  O44  C42
CONECT      O44    2 C43  C23
CONECT      C42    4 C43  C55  H26  H27
CONECT      C55    4 C42  C23  H28  H29
CONECT      C23    4 O44  C55  O48  C80
CONECT      O48    2 C21  C23
CONECT      C80    4 C23  C60  H30  H31
CONECT      C60    4 C80  C81  H32  H33
CONECT      C81    4 C21  C60  H34  H35
CONECT      O65    2 C17  C61
CONECT      O16    2 C15  C17
CONECT      C64    4 C17  C63  H36  H37
CONECT      C63    4 C64  C67  C62  H38
CONECT      C67    4 C63  H39  H40  H41
CONECT      C62    4 C63  O66  C61  H42
CONECT      O66    2 C62  H43
CONECT      C37    4 C48  C36  H44  H45
CONECT      C36    3 C37  C38  C35
CONECT      C38    4 C36  H46  H47  H48
CONECT      C35    3 C36  C34  H49
CONECT      C34    4 C35  C33  H50  H51
CONECT      C33    4 C34  C32  H52  H53
CONECT      C32    3 C33  N31  C27
CONECT      N31    2 C32  C30
CONECT      C30    4 N31  C29  H54  H55
CONECT      C29    4 C6   C30  C46  H56
CONECT      C46    4 C22  C29  C28  H57
CONECT      C28    4 C46  C27  H58  H59
CONECT      C27    4 C10  C32  C28  C12
CONECT      C9     4 C8   C10  H60  H61
CONECT      C12    4 C13  C15  C27  H62
CONECT      C61    4 C15  O65  C62  H63
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 O52
CONECT      H18    1 C53
CONECT      H19    1 C53
CONECT      H20    1 C53
CONECT      H21    1 C50
CONECT      H22    1 C50
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C48
CONECT      H26    1 C42
CONECT      H27    1 C42
CONECT      H28    1 C55
CONECT      H29    1 C55
CONECT      H30    1 C80
CONECT      H31    1 C80
CONECT      H32    1 C60
CONECT      H33    1 C60
CONECT      H34    1 C81
CONECT      H35    1 C81
CONECT      H36    1 C64
CONECT      H37    1 C64
CONECT      H38    1 C63
CONECT      H39    1 C67
CONECT      H40    1 C67
CONECT      H41    1 C67
CONECT      H42    1 C62
CONECT      H43    1 O66
CONECT      H44    1 C37
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      H49    1 C35
CONECT      H50    1 C34
CONECT      H51    1 C34
CONECT      H52    1 C33
CONECT      H53    1 C33
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C29
CONECT      H57    1 C46
CONECT      H58    1 C28
CONECT      H59    1 C28
CONECT      H60    1 C9
CONECT      H61    1 C9
CONECT      H62    1 C12
CONECT      H63    1 C61
END   
HET    41J            113
HETNAM     41J Pinnatoxin G
FORMUL      41J    C42 H63 N1 O7

RESIDUE   41K     21
CONECT      OAA    2 CAE  H1
CONECT      CAE    3 OAA  OAD  CAF
CONECT      OAD    1 CAE
CONECT      CAF    4 CAE  CAB  N    SAK
CONECT      CAB    4 CAF  H2   H3   H4
CONECT      N      3 CAF  CA   H5
CONECT      SAK    2 CAF  CB
CONECT      CB     4 SAK  CA   H7   H8
CONECT      CA     4 N    CB   C    H9
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H10
CONECT      H1     1 OAA
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CA
CONECT      H10    1 OXT
END   
HET    41K             21
HETNAM     41K (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
FORMUL      41K    C6 H9 N1 O4 S1

RESIDUE   41L     32
CONECT      C1     3 C2   C7   C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   N4   O6
CONECT      N4     3 C3   N5   HN4
CONECT      N5     3 N4   C12  C15
CONECT      O6     1 C3
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 N5   C13  C16
CONECT      C13    3 C12  N14  C19
CONECT      N14    2 C13  C15
CONECT      C15    3 N5   N14  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    41L             32
HETNAM     41L N-(1H-benzimidazol-1-yl)-2-phenylacetamide
FORMUL      41L    C15 H13 N3 O1

RESIDUE   41M     54
CONECT      N1     3 C2   C4   H1
CONECT      C2     3 N1   N3   O22
CONECT      N3     3 C2   C5   H2
CONECT      C4     4 N1   C5   C8   H3
CONECT      C5     4 N3   C4   C6   H4
CONECT      C6     4 C5   S7   H5   H6
CONECT      S7     2 C6   C8
CONECT      C8     4 C4   S7   C9   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    3 C12  N14  O23
CONECT      N14    3 C13  C15  H16
CONECT      C15    4 N14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  N24  H25
CONECT      C20    3 C19  N21  O25
CONECT      N21    3 C20  H26  H27
CONECT      O22    1 C2
CONECT      O23    1 C13
CONECT      N24    3 C19  H28  H29
CONECT      O25    1 C20
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 N14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 N21
CONECT      H27    1 N21
CONECT      H28    1 N24
CONECT      H29    1 N24
END   
HET    41M             54
HETSYN     41M N-epsilon-Biotinyl-lysine-amid
HETNAM     41M N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]im
HETNAM   2 41M idazol-4-yl]pentanoyl}-L-lysinamide
FORMUL      41M    C16 H29 N5 O3 S1

RESIDUE   41N     46
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C11  C5
CONECT      O8     2 C6   C9
CONECT      C11    3 C4   O12  N13
CONECT      C14    4 C15  N13  H2   H3
CONECT      C15    4 C14  N16  H4   H5
CONECT      C2     3 C3   C7   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 O8   C5   C7
CONECT      C7     3 C2   C6   O10
CONECT      C9     4 O8   O10  H8   H9
CONECT      O10    2 C7   C9
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  C18
CONECT      N16    3 C15  C17  C20
CONECT      C17    4 N16  C18  H10  H11
CONECT      C18    4 N13  C17  H12  H13
CONECT      C20    3 N16  C21  C25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  H17
CONECT      C26    3 C23  C27  O28
CONECT      C27    4 C26  H18  H19  H20
CONECT      O28    1 C26
CONECT      H1     1 C3
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C2
CONECT      H7     1 C5
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
END   
HET    41N             46
HETNAM     41N 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]ph
HETNAM   2 41N enyl}ethanone
FORMUL      41N    C20 H20 N2 O4

RESIDUE   41O     42
CONECT      C7     3 C6   C8   H1
CONECT      C3     3 C4   C8   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C30    3 C29  C25  H5
CONECT      C29    3 C30  C31  C28
CONECT      C31    3 C29  C32  H6
CONECT      C32    3 C31  C33  H7
CONECT      C33    3 C32  O34  C28
CONECT      O34    1 C33
CONECT      C28    3 C29  C33  C27
CONECT      C27    3 C28  C26  H8
CONECT      C26    3 C27  C25  H9
CONECT      C25    3 C30  C26  N22
CONECT      N22    3 C25  C23  C21
CONECT      C23    4 N22  C24  H10  H11
CONECT      C24    4 C23  N19  H12  H13
CONECT      C21    4 N22  C20  H14  H15
CONECT      C20    4 C21  N19  H16  H17
CONECT      N19    3 C24  C20  C10
CONECT      C10    3 N19  O11  C6
CONECT      O11    1 C10
CONECT      C6     3 C7   C5   C10
CONECT      C8     3 C7   C3   CL9
CONECT      CL9    1 C8
CONECT      H1     1 C7
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C30
CONECT      H6     1 C31
CONECT      H7     1 C32
CONECT      H8     1 C27
CONECT      H9     1 C26
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C20
CONECT      H17    1 C20
END   
HET    41O             42
HETNAM     41O 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
FORMUL      41O    C20 H17 Cl1 N2 O2

RESIDUE   41P     70
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  N13  O14
CONECT      C01    4 O02 H013 H011 H012
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C06
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C08 H051
CONECT      C06    3 C03  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C05  C07  S09
CONECT      S09    4 C08  N10  O41  O42
CONECT      N10    3 C11  S09  C15
CONECT      N13    3 C12 H131 H132
CONECT      O14    1 C12
CONECT      C15    3 N10  C16  C36
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  N19  C35
CONECT      N19    3 C18  C20  S24
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C20  N22  O23
CONECT      N22    3 C21 H221 H222
CONECT      O23    1 C21
CONECT      S24    4 N19  C25  O33  O34
CONECT      C25    3 S24  C26  C32
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  O29  C31
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      C31    3 C28  C32 H311
CONECT      C32    3 C25  C31 H321
CONECT      O33    1 S24
CONECT      O34    1 S24
CONECT      C35    3 C18  C36  C40
CONECT      C36    3 C15  C35  C37
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C35  C39 H401
CONECT      O41    1 S09
CONECT      O42    1 S09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
END   
HET    41P             70
HETNAM     41P 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfony
HETNAM   2 41P l)azanediyl))diacetamide
FORMUL      41P    C28 H28 N4 O8 S2

RESIDUE   41Q     17
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     3 CB   ND2  OD1
CONECT      ND2    2 CG  HD21
CONECT      OD1    2 CG  HD11
CONECT      OXT    2 C    H3
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT     HD21    1 ND2
CONECT     HD11    1 OD1
CONECT      H3     1 OXT
END   
HET    41Q             17
HETNAM     41Q 4-imino-L-homoserine
FORMUL      41Q    C4 H8 N2 O3

RESIDUE   41R     49
CONECT      C1     3 C2   O4   N3
CONECT      C2     4 C1   C6   N7   H1
CONECT      C3     4 C6   H2   H3   H4
CONECT      O4     1 C1
CONECT      O5     2 N3   H5
CONECT      C11    4 C12  N7   H6   H7
CONECT      C12    4 C11  C13  C17  H8
CONECT      C13    4 C12  H9   H10  H11
CONECT      C19    3 C20  C18  H12
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H13
CONECT      N3     3 C1   O5   H14
CONECT      C6     4 C2   C3   C4   H15
CONECT      N7     3 C2   C11  S8
CONECT      S8     4 N7   O9   O10  C18
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C17    4 C12  H16  H17  H18
CONECT      C18    3 C19  S8   C23
CONECT      C23    3 C22  C18  H19
CONECT      F24    1 C21
CONECT      C25    4 C20  H20  H21  H22
CONECT      C4     4 C6   H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 O5
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 N3
CONECT      H15    1 C6
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C4
END   
HET    41R             49
HETNAM     41R N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~
HETNAM   2 41R -(2-methylpropyl)-D-valinamide
FORMUL      41R    C16 H25 F1 N2 O4 S1

RESIDUE   41S     50
CONECT      C1     4 C2   N6   C28  H1
CONECT      C2     3 C1   N4   O3
CONECT      C3     4 O17  H2   H3   H4
CONECT      O5     2 N4   H5
CONECT      N6     3 C1   C18  S7
CONECT      C7     4 C28  H6   H7   H8
CONECT      C8     4 C28  H9   H10  H11
CONECT      C10    3 C11  C15  S7
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C12  C14  F16
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C10  C14  H14
CONECT      O17    2 C3   C12
CONECT      C19    4 C18  C5   C6   H15
CONECT      C18    4 N6   C19  H16  H17
CONECT      C28    4 C1   C7   C8   H18
CONECT      N4     3 C2   O5   H19
CONECT      O3     1 C2
CONECT      S7     4 N6   C10  O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      F16    1 C13
CONECT      C5     4 C19  H20  H21  H22
CONECT      C6     4 C19  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 O5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C28
CONECT      H19    1 N4
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C6
END   
HET    41S             50
HETNAM     41S N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2
HETNAM   2 41S ~-(2-methylpropyl)-D-valinamide
FORMUL      41S    C16 H25 F1 N2 O5 S1

RESIDUE   41T     53
CONECT      C1     4 C2   N6   C23  H1
CONECT      C2     3 C1   O3   N4
CONECT      O5     2 N4   H2
CONECT      N6     3 C1   C7   S11
CONECT      C7     4 N6   C8   H3   H4
CONECT      C8     4 C7   C9   C10  H5
CONECT      C9     4 C8   H6   H7   H8
CONECT      C10    4 C8   H9   H10  H11
CONECT      C14    3 C15  C19  S11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C20  C17
CONECT      C19    3 C14  C18  H13
CONECT      C20    4 C16  O21  H14  H15
CONECT      C22    4 O21  H16  H17  H18
CONECT      C24    4 C23  H19  H20  H21
CONECT      O3     1 C2
CONECT      N4     3 C2   O5   H22
CONECT      S11    4 N6   C14  O12  O13
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C19  C17  H24
CONECT      O21    2 C20  C22
CONECT      C23    4 C1   C24  C25  H25
CONECT      C25    4 C23  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 O5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 N4
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    41T             53
HETNAM     41T N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~
HETNAM   2 41T -(2-methylpropyl)-D-valinamide
FORMUL      41T    C17 H28 N2 O5 S1

RESIDUE   41U     41
CONECT      C16    4 N    H1   H2   H3
CONECT      O1     2 C6   C5
CONECT      C15    4 C14  N    H4   H5
CONECT      C14    4 C15  C7   H6   H7
CONECT      C13    3 C12  C8   H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H11
CONECT      O      2 C    C7
CONECT      C3     3 C2   C4   H12
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C2   C    H14
CONECT      N      3 C16  C15  H15
CONECT      C      3 O    C1   C5
CONECT      C4     3 C3   C5   H17
CONECT      C9     3 C10  C8   H18
CONECT      C8     3 C13  C9   C7
CONECT      C7     4 C14  O    C8   H19
CONECT      C6     4 O1   H20  H21  H22
CONECT      C5     3 O1   C    C4
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 N
CONECT      H17    1 C4
CONECT      H18    1 C9
CONECT      H19    1 C7
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C6
END   
HET    41U             41
HETSYN     41U (3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami
HETSYN   2 41U ne
HETNAM     41U nisoxetine
FORMUL      41U    C17 H21 N1 O2

RESIDUE   41V     73
CONECT      C4     4 C5   C7   C3   H1
CONECT      C5     4 C4   C6   C10  C9
CONECT      C6     4 C5   C1   H2   H3
CONECT      C7     4 C4   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C10    4 C5   H8   H9   H10
CONECT      C13    4 C14  C11  H11  H12
CONECT      C15    4 C16  C14  H13  H14
CONECT      C17    4 C16  H15  H16  H17
CONECT      C20    3 C21  C19  H18
CONECT      C21    3 C20  C22  C26
CONECT      C22    4 C21  C23  H19  H20
CONECT      C24    4 C25  C23  H21  H22
CONECT      C26    4 C21  C25  H23  H24
CONECT      O29    2 C16  H25
CONECT      C16    4 C15  C17  O29  C18
CONECT      C18    4 C16  H26  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C11    4 C13  C12  C9   H31
CONECT      C12    4 C11  H32  H33  H34
CONECT      C9     4 C5   C8   C11  H35
CONECT      C1     4 C6   C2   H36  H37
CONECT      C3     3 C4   C2   C19
CONECT      C2     4 C1   C3   H38  H39
CONECT      C19    3 C20  C3   H40
CONECT      C25    4 C24  C26  O27  H41
CONECT      O27    2 C25  H42
CONECT      C23    4 C22  C24  O28  H43
CONECT      O28    2 C23  H44
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 O29
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C11
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C9
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C2
CONECT      H39    1 C2
CONECT      H40    1 C19
CONECT      H41    1 C25
CONECT      H42    1 O27
CONECT      H43    1 C23
CONECT      H44    1 O28
END   
HET    41V             73
HETNAM     41V (1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylhe
HETNAM   2 41V ptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      41V    C26 H44 O3

RESIDUE   41W     73
CONECT      O29    2 C26  H1
CONECT      C26    4 O29  C27  C28  C25
CONECT      C27    4 C26  H2   H3   H4
CONECT      C28    4 C26  H5   H6   H7
CONECT      C25    4 C26  C24  H8   H9
CONECT      C24    4 C25  C23  H10  H11
CONECT      C23    4 C24  C20  H12  H13
CONECT      C20    4 C23  C21  C9   H14
CONECT      C21    4 C20  H15  H16  H17
CONECT      C9     4 C20  C6   C8   H18
CONECT      C6     4 C9   C19  C1   C5
CONECT      C19    4 C6   H19  H20  H21
CONECT      C1     4 C6   C2   H22  H23
CONECT      C8     4 C9   C7   H24  H25
CONECT      C7     4 C8   C5   H26  H27
CONECT      C5     4 C6   C7   C4   H28
CONECT      C4     3 C5   C3   C10
CONECT      C3     4 C4   C2   H29  H30
CONECT      C2     4 C1   C3   H31  H32
CONECT      C10    3 C4   C11  H33
CONECT      C11    3 C10  C12  H34
CONECT      C12    3 C11  C17  C13
CONECT      C17    4 C12  C16  H35  H36
CONECT      C16    4 C17  O18  C15  H37
CONECT      O18    2 C16  H38
CONECT      C15    4 C16  C14  H39  H40
CONECT      C14    4 C15  O22  C13  H41
CONECT      O22    2 C14  H42
CONECT      C13    4 C12  C14  H43  H44
CONECT      H1     1 O29
CONECT      H2     1 C27
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C9
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C5
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C10
CONECT      H34    1 C11
CONECT      H35    1 C17
CONECT      H36    1 C17
CONECT      H37    1 C16
CONECT      H38    1 O18
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 O22
CONECT      H43    1 C13
CONECT      H44    1 C13
END   
HET    41W             73
HETNAM     41W (1R,3R)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-met
HETNAM   2 41W hyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-i
HETNAM   3 41W nden-4-ylidene]ethylidene]cyclohexane-1,3-diol
FORMUL      41W    C26 H44 O3

RESIDUE   41X     46
CONECT      C12    4 C11  H1   H2   H3
CONECT      C11    4 C12  O2   H4   H5
CONECT      O2     2 C11  C10
CONECT      C10    3 O2   C9   C5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C10  C6   O1
CONECT      O1     2 C5   C4
CONECT      C4     4 O1   C13  C    H10
CONECT      C13    3 C4   C18  C14
CONECT      C18    3 C13  C17  H11
CONECT      C17    3 C18  C16  H12
CONECT      C16    3 C17  C15  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C      4 C4   O    C1   H16
CONECT      O      2 C    C3
CONECT      C3     4 O    C2   H17  H18
CONECT      C2     4 C3   N    H19  H20
CONECT      N      3 C2   C1   H21
CONECT      C1     4 C    N    H23  H24
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C4
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 N
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    41X             46
HETSYN     41X Reboxetine
HETNAM     41X (2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
FORMUL      41X    C19 H23 N1 O3

RESIDUE   41Y     78
CONECT      C11    4 C12  C13  N10  H1
CONECT      C12    4 C11  H2   H3   H4
CONECT      C13    3 C11  C14  C21
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  C20
CONECT      C01    4 O02  H7   H8   H9
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C24
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  C22
CONECT      C07    3 C06  C08  C24
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    4 C08  N10  H14  H15
CONECT      N10    3 C11  C09  C22
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17  H18  H19  H20
CONECT      C19    4 C17  H21  H22  H23
CONECT      C20    3 C16  C21  H24
CONECT      C21    3 C13  C20  H25
CONECT      C22    4 C06  N10  C23  H26
CONECT      C23    4 C22  H27  H28  H29
CONECT      C24    3 C03  C07  C25
CONECT      C25    3 C24  C26  C37
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C26  C29  F28
CONECT      C29    3 C27  O30  C31
CONECT      O30    2 C29  H31
CONECT      C31    3 C29  N32  C37
CONECT      N32    3 C31  C33  H32
CONECT      C33    4 N32  C34  H33  H34
CONECT      C34    4 C33  C35  C36  H35
CONECT      C35    4 C34  H36  H37  H38
CONECT      C36    4 C34  H39  H40  H41
CONECT      C37    3 C25  C31  H42
CONECT      F28    1 C27
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C26
CONECT      H31    1 O30
CONECT      H32    1 N32
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C37
END   
HET    41Y             78
HETNAM     41Y 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propa
HETNAM   2 41Y n-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl
HETNAM   3 41Y ]-6-[(2-methylpropyl)amino]phenol
FORMUL      41Y    C32 H41 F1 N2 O2

RESIDUE   41Z     45
CONECT      C10    4 C09  H1   H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    4 C14  H5   H6   H7
CONECT      C17    3 C16  C18  H8
CONECT      C20    3 C21  C24  C19
CONECT      C21    3 C20  O22  N23
CONECT      C24    3 C20  C16  N25
CONECT      C02    4 C03  H9   H10  H11
CONECT      C03    3 C02  C04  N25
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  N06  C16
CONECT      N06    3 C05  C07  H13
CONECT      C07    4 N06  C08  H14  H15
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C10  C08  C11
CONECT      C11    3 C09  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C15  C08
CONECT      C16    3 C17  C24  C05
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O22    1 C21
CONECT      N23    3 C21  H20  H21
CONECT      N25    2 C24  C03
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C04
CONECT      H13    1 N06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 N23
CONECT      H21    1 N23
END   
HET    41Z             45
HETNAM     41Z 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carbo
HETNAM   2 41Z xamide
FORMUL      41Z    C20 H21 N3 O1

RESIDUE   420     44
CONECT      C1     4 C2   I   H11C H12C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6  H51C H52C
CONECT      C6     4 C5   N7  H61C H62C
CONECT      N7     3 C6   S8   H7
CONECT      S8     4 N7   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N21
CONECT      N21    3 C20  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21 H231 H232 H233
CONECT      I      1 C1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H4     1 N4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    420             44
HETNAM     420 N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO
HETNAM   2 420 )ETHYL]-2-IODOACETAMIDE
FORMUL      420    C16 H20 I1 N3 O3 S1

RESIDUE   421     47
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C25
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C4   N12  N13
CONECT      N12    3 C11 H121 H122
CONECT      N13    2 C11  H13
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C16  C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 C21  H24
CONECT      C25    3 C9   O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 O24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    421             47
HETSYN     421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBEN
HETSYN   2 421 ZOYL)AMINO]-2-NAPHTHOATE
HETNAM     421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAP
HETNAM   2 421 HTHALENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      421    C21 H19 N3 O4

RESIDUE   422     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  N13  C14
CONECT      N13    3 C4   C12 HN13
CONECT      C14    3 C12  C15  N18
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  C22
CONECT      N17    3 C16  N18 HN17
CONECT      N18    2 C14  N17
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C16  C21  H22
CONECT      C23    2 C21  N1
CONECT      C7     4 C1   N2   H71  H72
CONECT      N2     3 C7   C8   C9
CONECT      C8     4 N2   C13  H81  H82
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   C17 H101 H102
CONECT      C13    4 C8   C17 H131 H132
CONECT      C17    4 C10  C13  C18  H17
CONECT      C18    4 C17  N3  H181 H182
CONECT      N3     3 C18 HN31 HN32
CONECT      N1     1 C23
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    422             53
HETNAM     422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2
HETNAM   2 422 -YL)-1H-INDAZOLE-6-CARBONITRILE
FORMUL      422    C23 H24 N6

RESIDUE   423    163
CONECT      OBN    2 CBM  H1
CONECT      CBM    4 OBN  CBK  H2   H3
CONECT      CBK    4 CBM  OBL  CBI  H4
CONECT      OBL    2 CBK  H5
CONECT      CBI    4 CBK  OBJ  CBC  H6
CONECT      OBJ    2 CBI  H7
CONECT      CBC    4 CBI  OBD  CAY  H8
CONECT      OBD    2 CBC  CBE
CONECT      CAY    4 CBC  NAX  CAZ  H9
CONECT      NAX    3 CAY  CAV  H10
CONECT      CAV    3 NAX  OAU  CAW
CONECT      OAU    1 CAV
CONECT      CAW    4 CAV  H11  H12  H13
CONECT      CAZ    4 CAY  OBA  CBB  H14
CONECT      OBA    2 CAZ  H15
CONECT      CBB    4 CAZ  CBE  H16  H17
CONECT      CBE    4 OBD  CBB  CBF  OCL
CONECT      CBF    3 CBE  OBG  OBH
CONECT      OBG    2 CBF  H18
CONECT      OBH    1 CBF
CONECT      OCL    2 CBE  CCM
CONECT      CCM    4 OCL  CCV  H19  H20
CONECT      CCV    3 CCM  CCR  NCU
CONECT      CCR    3 CCV  NCS  H21
CONECT      NCU    2 CCV  NCT
CONECT      NCT    2 NCU  NCS
CONECT      NCS    3 CCR  NCT  CDH
CONECT      CDH    4 NCS  CDL  H22  H23
CONECT      CDL    4 CDH  NDK  H24  H25
CONECT      NDK    3 CDL  CDM  CDJ
CONECT      CDM    4 NDK  CDI  H27  H28
CONECT      CDI    4 CDM  NCX  H29  H30
CONECT      NCX    3 CDI  CCW  NCY
CONECT      CCW    3 NCX  CDA  H31
CONECT      NCY    2 NCX  NCZ
CONECT      NCZ    2 NCY  CDA
CONECT      CDA    3 CCW  NCZ  CCP
CONECT      CCP    4 CDA  OCO  H32  H33
CONECT      OCO    2 CCP  CAK
CONECT      CAK    4 OCO  CAL  OAJ  CAH
CONECT      CAL    3 CAK  OAM  OAN
CONECT      OAM    2 CAL  H34
CONECT      OAN    1 CAL
CONECT      OAJ    2 CAK  CAI
CONECT      CAH    4 CAK  CAF  H35  H36
CONECT      CAF    4 CAH  OAG  CAE  H37
CONECT      OAG    2 CAF  H38
CONECT      CAE    4 CAF  NAD  CAI  H39
CONECT      NAD    3 CAE  CAB  H40
CONECT      CAB    3 NAD  OAA  CAC
CONECT      OAA    1 CAB
CONECT      CAC    4 CAB  H41  H42  H43
CONECT      CAI    4 OAJ  CAE  CAO  H44
CONECT      CAO    4 CAI  OAP  CAQ  H45
CONECT      OAP    2 CAO  H46
CONECT      CAQ    4 CAO  OAR  CAS  H47
CONECT      OAR    2 CAQ  H48
CONECT      CAS    4 CAQ  OAT  H49  H50
CONECT      OAT    2 CAS  H51
CONECT      CDJ    4 NDK  CDG  H52  H53
CONECT      CDG    4 CDJ  NDC  H54  H55
CONECT      NDC    3 CDG  CDB  NDD
CONECT      CDB    3 NDC  CDF  H56
CONECT      NDD    2 NDC  NDE
CONECT      NDE    2 NDD  CDF
CONECT      CDF    3 CDB  NDE  CCJ
CONECT      CCJ    4 CDF  OCI  H57  H58
CONECT      OCI    2 CCJ  CBY
CONECT      CBY    4 OCI  CBZ  OBX  CBV
CONECT      CBZ    3 CBY  OCA  OCB
CONECT      OCA    1 CBZ
CONECT      OCB    2 CBZ  H59
CONECT      OBX    2 CBY  CBW
CONECT      CBV    4 CBY  CBT  H60  H61
CONECT      CBT    4 CBV  OBU  CBS  H62
CONECT      OBU    2 CBT  H63
CONECT      CBS    4 CBT  NBR  CBW  H64
CONECT      NBR    3 CBS  CBP  H65
CONECT      CBP    3 NBR  OBO  CBQ
CONECT      OBO    1 CBP
CONECT      CBQ    4 CBP  H66  H67  H68
CONECT      CBW    4 OBX  CBS  CCC  H69
CONECT      CCC    4 CBW  OCD  CCE  H70
CONECT      OCD    2 CCC  H71
CONECT      CCE    4 CCC  OCF  CCG  H72
CONECT      OCF    2 CCE  H73
CONECT      CCG    4 CCE  OCH  H74  H75
CONECT      OCH    2 CCG  H76
CONECT      H1     1 OBN
CONECT      H2     1 CBM
CONECT      H3     1 CBM
CONECT      H4     1 CBK
CONECT      H5     1 OBL
CONECT      H6     1 CBI
CONECT      H7     1 OBJ
CONECT      H8     1 CBC
CONECT      H9     1 CAY
CONECT      H10    1 NAX
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAZ
CONECT      H15    1 OBA
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 OBG
CONECT      H19    1 CCM
CONECT      H20    1 CCM
CONECT      H21    1 CCR
CONECT      H22    1 CDH
CONECT      H23    1 CDH
CONECT      H24    1 CDL
CONECT      H25    1 CDL
CONECT      H27    1 CDM
CONECT      H28    1 CDM
CONECT      H29    1 CDI
CONECT      H30    1 CDI
CONECT      H31    1 CCW
CONECT      H32    1 CCP
CONECT      H33    1 CCP
CONECT      H34    1 OAM
CONECT      H35    1 CAH
CONECT      H36    1 CAH
CONECT      H37    1 CAF
CONECT      H38    1 OAG
CONECT      H39    1 CAE
CONECT      H40    1 NAD
CONECT      H41    1 CAC
CONECT      H42    1 CAC
CONECT      H43    1 CAC
CONECT      H44    1 CAI
CONECT      H45    1 CAO
CONECT      H46    1 OAP
CONECT      H47    1 CAQ
CONECT      H48    1 OAR
CONECT      H49    1 CAS
CONECT      H50    1 CAS
CONECT      H51    1 OAT
CONECT      H52    1 CDJ
CONECT      H53    1 CDJ
CONECT      H54    1 CDG
CONECT      H55    1 CDG
CONECT      H56    1 CDB
CONECT      H57    1 CCJ
CONECT      H58    1 CCJ
CONECT      H59    1 OCB
CONECT      H60    1 CBV
CONECT      H61    1 CBV
CONECT      H62    1 CBT
CONECT      H63    1 OBU
CONECT      H64    1 CBS
CONECT      H65    1 NBR
CONECT      H66    1 CBQ
CONECT      H67    1 CBQ
CONECT      H68    1 CBQ
CONECT      H69    1 CBW
CONECT      H70    1 CCC
CONECT      H71    1 OCD
CONECT      H72    1 CCE
CONECT      H73    1 OCF
CONECT      H74    1 CCG
CONECT      H75    1 CCG
CONECT      H76    1 OCH
END   
HET    423            163
HETNAM     423 (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[
HETNAM   2 423 (1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulop
HETNAM   3 423 yranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amin
HETNAM   4 423 o]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylami
HETNAM   5 423 no)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta
HETNAM   6 423 -L-threo-hex-2-ulopyranosidonic acid
FORMUL      423    C48 H75 N13 O27

RESIDUE   424     60
CONECT      S1     4 C4   C7   O18  O19
CONECT      N2     3 C5   C6   C8
CONECT      CL2    1 C23
CONECT      C3     4 C5   C11  C12  C17
CONECT      CL3    1 C27
CONECT      C4     4 S1   C8   C9   H4
CONECT      C5     3 N2   C3   O22
CONECT      C6     4 N2   C9   C10  H6
CONECT      C7     3 S1   C23  C29
CONECT      C8     4 N2   C4   H8   H8A
CONECT      C9     4 C4   C6   H9   H9A
CONECT      C10    3 C6   N14  O24
CONECT      C11    4 C3   C12  H11 H11A
CONECT      C12    4 C3   C11  H12 H12A
CONECT      C13    4 N14  C15  C20  C21
CONECT      N14    3 C10  C13 HN14
CONECT      C15    3 C13  N16  H15
CONECT      N16    2 C15 HN16
CONECT      C17    3 C3   C25  C26
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      C20    4 C13  C21  H20 H20A
CONECT      C21    4 C13  C20  H21 H21A
CONECT      O22    1 C5
CONECT      C23    3 CL2  C7   C33
CONECT      O24    1 C10
CONECT      C25    3 C17  C30  H25
CONECT      C26    3 C17  C31  H26
CONECT      C27    3 CL3  C30  C31
CONECT      C29    3 C7   C34  H29
CONECT      C30    3 C25  C27  H30
CONECT      C31    3 C26  C27  H31
CONECT      C33    3 C23  C35  H33
CONECT      C34    3 C29  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    424             60
HETNAM     424 (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-
HETNAM   2 424 chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyr
HETNAM   3 424 rolidine-2-carboxamide
FORMUL      424    C25 H25 Cl2 N3 O4 S1

RESIDUE   425    172
CONECT      OCH    2 CCG  H1
CONECT      CCG    4 OCH  CCE  H2   H3
CONECT      CCE    4 CCG  OCF  CCC  H4
CONECT      OCF    2 CCE  H5
CONECT      CCC    4 CCE  OCD  CBW  H6
CONECT      OCD    2 CCC  H7
CONECT      CBW    4 CCC  OBX  CBS  H8
CONECT      OBX    2 CBW  CBY
CONECT      CBS    4 CBW  NBR  CBT  H9
CONECT      NBR    3 CBS  CBP  H10
CONECT      CBP    3 NBR  OBO  CBQ
CONECT      OBO    1 CBP
CONECT      CBQ    4 CBP  H11  H12  H13
CONECT      CBT    4 CBS  OBU  CBV  H14
CONECT      OBU    2 CBT  H15
CONECT      CBV    4 CBT  CBY  H16  H17
CONECT      CBY    4 OBX  CBV  CBZ  OCI
CONECT      CBZ    3 CBY  OCB  OCA
CONECT      OCB    2 CBZ  H18
CONECT      OCA    1 CBZ
CONECT      OCI    2 CBY  CCJ
CONECT      CCJ    4 OCI  CCK  H19  H20
CONECT      CCK    4 CCJ  CDF  H21  H22
CONECT      CDF    3 CCK  CDB  NDE
CONECT      CDB    3 CDF  NDC  H23
CONECT      NDE    2 CDF  NDD
CONECT      NDD    2 NDE  NDC
CONECT      NDC    3 CDB  NDD  CDG
CONECT      CDG    4 NDC  CDJ  H24  H25
CONECT      CDJ    4 CDG  NDK  H26  H27
CONECT      NDK    3 CDJ  CDM  CDL
CONECT      CDM    4 NDK  CDI  H29  H30
CONECT      CDI    4 CDM  NCX  H31  H32
CONECT      NCX    3 CDI  CCW  NCY
CONECT      CCW    3 NCX  CDA  H33
CONECT      NCY    2 NCX  NCZ
CONECT      NCZ    2 NCY  CDA
CONECT      CDA    3 CCW  NCZ  CCQ
CONECT      CCQ    4 CDA  CCP  H34  H35
CONECT      CCP    4 CCQ  OCO  H36  H37
CONECT      OCO    2 CCP  CAK
CONECT      CAK    4 OCO  CAL  OAJ  CAH
CONECT      CAL    3 CAK  OAN  OAM
CONECT      OAN    1 CAL
CONECT      OAM    2 CAL  H38
CONECT      OAJ    2 CAK  CAI
CONECT      CAH    4 CAK  CAF  H39  H40
CONECT      CAF    4 CAH  OAG  CAE  H41
CONECT      OAG    2 CAF  H42
CONECT      CAE    4 CAF  NAD  CAI  H43
CONECT      NAD    3 CAE  CAB  H44
CONECT      CAB    3 NAD  CAC  OAA
CONECT      CAC    4 CAB  H45  H46  H47
CONECT      OAA    1 CAB
CONECT      CAI    4 OAJ  CAE  CAO  H48
CONECT      CAO    4 CAI  OAP  CAQ  H49
CONECT      OAP    2 CAO  H50
CONECT      CAQ    4 CAO  OAR  CAS  H51
CONECT      OAR    2 CAQ  H52
CONECT      CAS    4 CAQ  OAT  H53  H54
CONECT      OAT    2 CAS  H55
CONECT      CDL    4 NDK  CDH  H56  H57
CONECT      CDH    4 CDL  NCS  H58  H59
CONECT      NCS    3 CDH  CCR  NCT
CONECT      CCR    3 NCS  CCV  H60
CONECT      NCT    2 NCS  NCU
CONECT      NCU    2 NCT  CCV
CONECT      CCV    3 CCR  NCU  CCN
CONECT      CCN    4 CCV  CCM  H61  H62
CONECT      CCM    4 CCN  OCL  H63  H64
CONECT      OCL    2 CCM  CBE
CONECT      CBE    4 OCL  CBF  OBD  CBB
CONECT      CBF    3 CBE  OBH  OBG
CONECT      OBH    2 CBF  H65
CONECT      OBG    1 CBF
CONECT      OBD    2 CBE  CBC
CONECT      CBB    4 CBE  CAZ  H66  H67
CONECT      CAZ    4 CBB  OBA  CAY  H68
CONECT      OBA    2 CAZ  H69
CONECT      CAY    4 CAZ  NAX  CBC  H70
CONECT      NAX    3 CAY  CAV  H71
CONECT      CAV    3 NAX  OAU  CAW
CONECT      OAU    1 CAV
CONECT      CAW    4 CAV  H72  H73  H74
CONECT      CBC    4 OBD  CAY  CBI  H75
CONECT      CBI    4 CBC  OBJ  CBK  H76
CONECT      OBJ    2 CBI  H77
CONECT      CBK    4 CBI  OBL  CBM  H78
CONECT      OBL    2 CBK  H79
CONECT      CBM    4 CBK  OBN  H80  H81
CONECT      OBN    2 CBM  H82
CONECT      H1     1 OCH
CONECT      H2     1 CCG
CONECT      H3     1 CCG
CONECT      H4     1 CCE
CONECT      H5     1 OCF
CONECT      H6     1 CCC
CONECT      H7     1 OCD
CONECT      H8     1 CBW
CONECT      H9     1 CBS
CONECT      H10    1 NBR
CONECT      H11    1 CBQ
CONECT      H12    1 CBQ
CONECT      H13    1 CBQ
CONECT      H14    1 CBT
CONECT      H15    1 OBU
CONECT      H16    1 CBV
CONECT      H17    1 CBV
CONECT      H18    1 OCB
CONECT      H19    1 CCJ
CONECT      H20    1 CCJ
CONECT      H21    1 CCK
CONECT      H22    1 CCK
CONECT      H23    1 CDB
CONECT      H24    1 CDG
CONECT      H25    1 CDG
CONECT      H26    1 CDJ
CONECT      H27    1 CDJ
CONECT      H29    1 CDM
CONECT      H30    1 CDM
CONECT      H31    1 CDI
CONECT      H32    1 CDI
CONECT      H33    1 CCW
CONECT      H34    1 CCQ
CONECT      H35    1 CCQ
CONECT      H36    1 CCP
CONECT      H37    1 CCP
CONECT      H38    1 OAM
CONECT      H39    1 CAH
CONECT      H40    1 CAH
CONECT      H41    1 CAF
CONECT      H42    1 OAG
CONECT      H43    1 CAE
CONECT      H44    1 NAD
CONECT      H45    1 CAC
CONECT      H46    1 CAC
CONECT      H47    1 CAC
CONECT      H48    1 CAI
CONECT      H49    1 CAO
CONECT      H50    1 OAP
CONECT      H51    1 CAQ
CONECT      H52    1 OAR
CONECT      H53    1 CAS
CONECT      H54    1 CAS
CONECT      H55    1 OAT
CONECT      H56    1 CDL
CONECT      H57    1 CDL
CONECT      H58    1 CDH
CONECT      H59    1 CDH
CONECT      H60    1 CCR
CONECT      H61    1 CCN
CONECT      H62    1 CCN
CONECT      H63    1 CCM
CONECT      H64    1 CCM
CONECT      H65    1 OBH
CONECT      H66    1 CBB
CONECT      H67    1 CBB
CONECT      H68    1 CAZ
CONECT      H69    1 OBA
CONECT      H70    1 CAY
CONECT      H71    1 NAX
CONECT      H72    1 CAW
CONECT      H73    1 CAW
CONECT      H74    1 CAW
CONECT      H75    1 CBC
CONECT      H76    1 CBI
CONECT      H77    1 OBJ
CONECT      H78    1 CBK
CONECT      H79    1 OBL
CONECT      H80    1 CBM
CONECT      H81    1 CBM
CONECT      H82    1 OBN
END   
HET    425            172
HETNAM     425 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy
HETNAM   2 425 -6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-
HETNAM   3 425 ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)a
HETNAM   4 425 mino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetyla
HETNAM   5 425 mino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-be
HETNAM   6 425 ta-L-threo-hex-2-ulopyranosidonic acid
FORMUL      425    C51 H81 N13 O27

RESIDUE   426     51
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C4
CONECT      N19    3 C17 H191 H192
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C20    3 C12  O23  N21
CONECT      O23    1 C20
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C28  C24
CONECT      C28    3 C22  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O33  C24
CONECT      O33    2 C25  C34
CONECT      C34    4 O33  C38  C35  H34
CONECT      C38    4 C34  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C34  C36 H351 H352
CONECT      C24    3 C22  C25  H24
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H21    1 N21
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H24    1 C24
END   
HET    426             51
HETSYN     426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECAR
HETSYN   2 426 BOXAMIDINE
HETNAM     426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]
HETNAM   2 426 -2-NAPHTHAMIDE
FORMUL      426    C23 H23 N3 O2

RESIDUE   427     31
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C01  C08  H07
CONECT      C08    3 N07  N16  N17
CONECT      B      3 C04  O10  O13
CONECT      O10    2 B    C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 B    C12
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N16    2 C08  H16
CONECT      N17    3 C08 H171 H172
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 N07
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    427             31
HETNAM     427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE
HETNAM   2 427 NYL)GUANIDINE
FORMUL      427    C10 H14 B1 N3 O3

RESIDUE   428     24
CONECT      CAA    3 NAB  NAC  CAD
CONECT      NAB    3 CAA  CAE  NAF
CONECT      NAC    2 CAA  CAG
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAE    3 NAB  CAG  HAE
CONECT      NAF    2 NAB  CAI
CONECT      CAG    3 NAC  CAE  CAJ
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 NAF  CAH  OAK
CONECT      CAJ    4 CAG  CAL  CAM  HAJ
CONECT      OAK    2 CAI HOAK
CONECT      CAL    4 CAJ H1AL H2AL H3AL
CONECT      CAM    4 CAJ H1AM H2AM H3AM
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HOAK    1 OAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     H1AL    1 CAL
CONECT     H2AL    1 CAL
CONECT     H3AL    1 CAL
CONECT     H1AM    1 CAM
CONECT     H2AM    1 CAM
CONECT     H3AM    1 CAM
END   
HET    428             24
HETNAM     428 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol
FORMUL      428    C9 H11 N3 O1

RESIDUE   429     67
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      O5     2 C2   C8
CONECT      C9     4 N1   C11  C7   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   C23
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 C15  O1  H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C8     4 O5   C24  H81  H82
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      C24    3 C8   O6   O7
CONECT      O6     2 C24  HO6
CONECT      O7     1 C24
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      O13    2 C36  H13
CONECT      O2     2 C1   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H13    1 O13
CONECT      HO2    1 O2
END   
HET    429             67
HETSYN     429 COMPOUND 20
HETNAM     429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENY
HETNAM   2 429 L)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHY
HETNAM   3 429 L ESTER
FORMUL      429    C25 H30 N2 O10

RESIDUE   42A     16
CONECT      NAA    1 CAB
CONECT      CAB    2 NAA  CAI
CONECT      CAI    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAI  CAE  CAK
CONECT      CAE    3 CAJ  CAC  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  NAG  H3
CONECT      NAG    2 CAD  CAK
CONECT      CAK    3 CAJ  NAG  NAH
CONECT      NAH    3 CAK  CAF  H4
CONECT      CAF    3 CAI  NAH  H5
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 NAH
CONECT      H5     1 CAF
END   
HET    42A             16
HETNAM     42A 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
FORMUL      42A    C8 H5 N3

RESIDUE   42B     17
CONECT      N1     3 C6  H1N1 H1N2
CONECT      C3     3 O3   C4   O31
CONECT      O3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      O31    2 C3   HO'
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HO'    1 O31
END   
HET    42B             17
HETNAM     42B 4-AMINO-2-HYDROXYBUTANOIC ACID
FORMUL      42B    C4 H9 N1 O3

RESIDUE   42C     21
CONECT      C1     3 C2   N10  N6
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   N4   N9
CONECT      C5     3 N6   N4   H5
CONECT      C8     3 N9   N7   H8
CONECT      C11    4 N10  H11 H11A H11B
CONECT      C12    4 N10  H12 H12A H12B
CONECT      N10    3 C1   C11  C12
CONECT      N6     2 C1   C5
CONECT      N4     2 C3   C5
CONECT      N9     2 C3   C8
CONECT      N7     3 C2   C8   HN7
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN7    1 N7
END   
HET    42C             21
HETNAM     42C N,N-dimethyl-7H-purin-6-amine
FORMUL      42C    C7 H9 N5

RESIDUE   42D     41
CONECT      O1B    2 C1  HO1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  O11
CONECT      O10    1 C10
CONECT      O11    2 C10  C22
CONECT      C22    4 O11 H221 H222 H223
CONECT     HO1B    1 O1B
CONECT      HO2    1 O2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO7    1 O7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      HN5    1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    42D             41
HETSYN     42D 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-
HETSYN   2 42D D-galacto-non-2-ulosonic acid; 3,5-dideoxy-5-[(methoxyc
HETSYN   3 42D arbonyl)amino]-D-glycero-D-galacto-non-2-ulosonic acid;
HETSYN   4 42D  3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-galac
HETSYN   5 42D to-non-2-ulosonic acid
HETNAM     42D 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-
HETNAM   2 42D D-galacto-non-2-ulopyranosonic acid
FORMUL      42D    C11 H19 N1 O10

RESIDUE   42E     31
CONECT      PA     4 O1A  O2A  O5'  OP3
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  S3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      S3'    2 C4'  C2'
CONECT      C2'    4 S3'  C1'  H6   H7
CONECT      C1'    4 O4'  C2'  N1   H8
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H9   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 N1   C5   H12
xxCONECT      H2     1 O2A
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
CONECT      H9     1 N4
CONECT      H10    1 N4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      OP3    2 PA   H1
xxCONECT      H1     1 OP3
END   
HET    42E             31
HETSYN     42E 3TC-MP
HETNAM     42E [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathi
HETNAM   2 42E olan-2-yl]methyl dihydrogen phosphate
FORMUL      42E    C8 H12 N3 O6 P1 S1

RESIDUE   42F     40
CONECT      O      1 C14
CONECT      C14    3 O    O1   C5
CONECT      O1     2 C14  C15
CONECT      C15    4 O1   H1   H2   H3
CONECT      C5     4 C14  C4   C6   H4
CONECT      C4     4 C5   C3   N    H5
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      N      3 C4   C    C1
CONECT      C      4 N    H11  H12  H13
CONECT      C6     4 C5   C7   C8   H14
CONECT      C7     4 C6   C1   H15  H16
CONECT      C1     4 C2   N    C7   H17
CONECT      C8     3 C6   C13  C9
CONECT      C13    3 C8   C12  H18
CONECT      C12    3 C13  C11  H19
CONECT      C11    3 C12  I    C10
CONECT      I      1 C11
CONECT      C10    3 C11  C9   H20
CONECT      C9     3 C8   C10  H21
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C1
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C10
CONECT      H21    1 C9
END   
HET    42F             40
HETNAM     42F methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabic
HETNAM   2 42F yclo[3.2.1]octane-2-carboxylate
FORMUL      42F    C16 H20 I1 N1 O2

RESIDUE   42G     59
CONECT      C01    3 C02  C06  S07
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C11
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      S07    4 C01  O08  O09  N10
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      N10    3 S07  H5   H6
CONECT      C11    4 C04  C12  H7   H8
CONECT      C12    4 C11  N13  H9   H10
CONECT      N13    3 C12  C14  H11
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C16  C20  H15
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  C24  H16  H17
CONECT      C24    4 C23  O25  C26  H18
CONECT      O25    2 C24  H19
CONECT      C26    4 C24  N27  H20  H21
CONECT      N27    3 C26  C28  H22
CONECT      C28    4 N27  C29  C30  H24
CONECT      C29    4 C28  H25  H26  H27
CONECT      C30    4 C28  H28  H29  H30
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N10
CONECT      H6     1 N10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N13
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 O25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 N27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
END   
HET    42G             59
HETSYN     42G aryloxy-2-hydroxypropylammine sulfonamide
HETNAM     42G 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(
HETNAM   2 42G 4-sulfamoylphenyl)ethyl]benzamide
FORMUL      42G    C21 H29 N3 O5 S1

RESIDUE   42H     88
CONECT      O6     1 C8
CONECT      C8     3 O6   O5   C9
CONECT      O5     2 C8   C7
CONECT      C7     4 O5   C    H1   H2
CONECT      C      4 C7   C1   O    H3
CONECT      C1     4 C    O1   H4   H5
CONECT      O1     2 C1   P
CONECT      P      4 O1   O4   O3   O2
CONECT      O4     1 P
CONECT      O3     2 P    C2
CONECT      C2     4 O3   C3   H6   H7
CONECT      C3     4 C2   N    H8   H9
CONECT      N      4 C3   C6   C5   C4
CONECT      C6     4 N    H10  H11  H12
CONECT      C5     4 N    H13  H14  H15
CONECT      C4     4 N    H16  H17  H18
CONECT      O2     2 P    H19
CONECT      O      2 C    H20
CONECT      C9     4 C8   C10  H21  H22
CONECT      C10    4 C9   C11  H23  H24
CONECT      C11    4 C10  C12  H25  H26
CONECT      C12    4 C11  C13  H27  H28
CONECT      C13    4 C12  C14  H29  H30
CONECT      C14    4 C13  C15  H31  H32
CONECT      C15    4 C14  C16  H33  H34
CONECT      C16    3 C15  C17  H35
CONECT      C17    3 C16  C18  H36
CONECT      C18    4 C17  C19  H37  H38
CONECT      C19    4 C18  C20  H39  H40
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    4 C20  C22  H43  H44
CONECT      C22    4 C21  C23  H45  H46
CONECT      C23    4 C22  C24  H47  H48
CONECT      C24    4 C23  C25  H49  H50
CONECT      C25    4 C24  H51  H52  H53
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C4
xxCONECT      H19    1 O2
CONECT      H20    1 O
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 C10
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H35    1 C16
CONECT      H36    1 C17
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H43    1 C21
CONECT      H44    1 C21
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H49    1 C24
CONECT      H50    1 C24
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C25
END   
HET    42H             88
HETNAM     42H (4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-
HETNAM   2 42H trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
FORMUL      42H    C26 H53 N1 O7 P1 1+

RESIDUE   42I     40
CONECT      O2     1 C14
CONECT      C14    3 O2   C18  N3
CONECT      C18    3 C14  C17  C19
CONECT      C17    3 C18  C16  H13
CONECT      C16    3 C17  C15  H12
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C15  H15
CONECT      C15    3 C16  C20  H11
CONECT      N3     3 C14  C5   HN3
CONECT      C5     3 N3   C6   N1
CONECT      C6     3 C5   C7   C4
CONECT      C7     3 C6   N2   C1
CONECT      N2     3 C7   N1   H4
CONECT      N1     2 C5   N2
CONECT      C1     3 C7   C2   H1
CONECT      C4     3 C6   C3   H3
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   C11
CONECT      C11    3 C2   C10  C12
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C10  C8   H5
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C8   H8
CONECT      C8     3 C9   C13  O1
CONECT      O1     2 C8   H9
CONECT      H13    1 C17
CONECT      H12    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H11    1 C15
CONECT      HN3    1 N3
CONECT      H4     1 N2
CONECT      H1     1 C1
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H6     1 C10
CONECT      H5     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 O1
END   
HET    42I             40
HETNAM     42I N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
FORMUL      42I    C20 H15 N3 O2

RESIDUE   42J     20
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C5   C7
CONECT      C5     3 C6   CL   C4
CONECT      CL     1 C5
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C2   H2
CONECT      C7     3 C6   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   C    H4   H5
CONECT      C      4 C1   N    H6   H7
CONECT      N      3 C    H8   H9
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 N
CONECT      H9     1 N
END   
HET    42J             20
HETNAM     42J 2-(3,4-dichlorophenyl)ethanamine
FORMUL      42J    C8 H9 Cl2 N1

RESIDUE   42K     36
CONECT      N1     3 CAS  CAV  H1
CONECT      N2     3 N3   CAU  H2
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   CAW
CONECT      N5     2 N6   CAT
CONECT      N6     3 N5   CAQ  H3
CONECT      N7     3 SAY  H4   H5
CONECT      OAB    1 CAS
CONECT      OAC    1 SAY
CONECT      OAD    1 SAY
CONECT      CAE    3 CAG  CAQ  H6
CONECT      CAF    3 CAH  CAQ  H7
CONECT      CAG    3 CAE  CAR  H8
CONECT      CAH    3 CAF  CAR  H9
CONECT      CAI    3 CAJ  CAU  H10
CONECT      CAJ    3 CAI  CAV  H11
CONECT      CAQ    3 N6   CAE  CAF
CONECT      CAR    3 CAG  CAH  SAY
CONECT      CAS    3 N1   OAB  CAT
CONECT      CAT    3 N5   CAS  CAX
CONECT      CAU    3 N2   CAI  CAW
CONECT      CAV    3 N1   CAJ  CAX
CONECT      CAW    3 N4   CAU  CAX
CONECT      CAX    3 CAT  CAV  CAW
CONECT      SAY    4 N7   OAC  OAD  CAR
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H4     1 N7
CONECT      H5     1 N7
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H3     1 N6
END   
HET    42K             36
HETNAM     42K 4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]ben
HETNAM   2 42K zotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
FORMUL      42K    C14 H11 N7 O3 S1

RESIDUE   42L     40
CONECT      F      1 C13
CONECT      C13    3 F    C12  C14
CONECT      C12    3 C13  C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      C10    3 C11  C15  C6
CONECT      C6     4 C10  C7   C5   H5
CONECT      C7     4 C6   C8   C1   H6
CONECT      C8     3 C7   O1   O
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   H7   H8   H9
CONECT      O      1 C8
CONECT      C1     4 C7   C2   N    H10
CONECT      C5     4 C6   C4   H11  H12
CONECT      C4     4 C5   C3   N    H13
CONECT      C3     4 C4   C2   H14  H15
CONECT      C2     4 C1   C3   H16  H17
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H19  H20  H21
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C1
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    42L             40
HETNAM     42L methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azab
HETNAM   2 42L icyclo[3.2.1]octane-2-carboxylate
FORMUL      42L    C16 H20 F1 N1 O2

RESIDUE   42M     37
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAS
CONECT      CAK    3 CAR  CAP  HAK
CONECT      CAP    3 CAK  CAM  CAG
CONECT      CAM    4 CAP  OAD HAM1 HAM2
CONECT      OAD    2 CAM  HAD
CONECT      CAG    3 CAP  CAI  HAG
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAS    3 CAR  CAI  OAO
CONECT      OAO    2 CAS  CAT
CONECT      CAT    3 OAO  CAJ  CAU
CONECT      CAJ    3 CAT  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAH  NAV  CAL
CONECT      NAV    3 CAQ  OAE  OAB
CONECT      OAE    2 NAV  HAE
CONECT      OAB    1 NAV
CONECT      CAL    3 CAQ  CAU  HAL
CONECT      CAU    3 CAT  CAL  NAW
CONECT      NAW    3 CAU  OAF  OAC
CONECT      OAF    2 NAW  HAF
CONECT      OAC    1 NAW
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 CAG
CONECT      HAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAF    1 OAF
CONECT      HAE    1 OAE
END   
HET    42M             37
HETNAM     42M {4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl
HETNAM   2 42M }bis[hydroxy(oxo)ammonium]
FORMUL      42M    C14 H14 N2 O7 2+

RESIDUE   42O     46
CONECT      O01    1 C02
CONECT      C02    3 O01  C04  O03
CONECT      C04    4 C02  C05  N27 H041
CONECT      C05    4 C04  S06 H052 H051
CONECT      C07    3 C08  S06  N27
CONECT      C08    3 C07  C09  C12
CONECT      C09    4 C08  C10  C11 H091
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C09  C10 H112 H111
CONECT      C12    3 C08  C13  C24
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      O03    2 C02  H1
CONECT      S06    2 C05  C07
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C14  C18  C22
CONECT      C24    3 C12  C25 H241
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C04  C07  C25
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT      H1     1 O03
CONECT     H221    1 C22
CONECT     H241    1 C24
END   
HET    42O             46
HETNAM     42O (3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxida
HETNAM   2 42O nylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-car
HETNAM   3 42O boxylic acid
FORMUL      42O    C22 H19 N1 O3 S1

RESIDUE   42P     58
CONECT      C01    3 N02  C06  N07
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N08
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  CL9
CONECT      C06    3 C01  C05  C10
CONECT      N07    3 C01  C11  H1
CONECT      N08    3 C03  C20  H2
CONECT      CL9    1 C05
CONECT      C10    3 C06  S25  N28
CONECT      C11    4 N07  C12  C15  H3
CONECT      C12    4 C11  C13  O16  H4
CONECT      C13    4 C12  C14  O17  H5
CONECT      C14    4 C13  C15  C18  H6
CONECT      C15    4 C11  C14  H7   H8
CONECT      O16    2 C12  H9
CONECT      O17    2 C13  H10
CONECT      C18    4 C14  O19  H11  H12
CONECT      O19    2 C18  H13
CONECT      C20    4 N08  C21  H14  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  O23  H18  H19
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H20  H21  H22
CONECT      S25    2 C10  C26
CONECT      C26    3 S25  C27  C29
CONECT      C27    3 C26  N28  C32
CONECT      N28    2 C10  C27
CONECT      C29    3 C26  C30  H23
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C30  C32  H25
CONECT      C32    3 C27  C31  H26
CONECT      H1     1 N07
CONECT      H2     1 N08
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 O16
CONECT      H10    1 O17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 O19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C32
END   
HET    42P             58
HETNAM     42P (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-
HETNAM   2 42P [(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydrox
HETNAM   3 42P ymethyl)cyclopentane-1,2-diol
FORMUL      42P    C21 H26 Cl1 N5 O4 S1

RESIDUE   42Q     47
CONECT      C1     3 N2   C6   C10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   O17
CONECT      C6     3 C1   C5   N8
CONECT      N8     3 C6   C9   C11
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    4 N8   H11 H11A H11B
CONECT      O17    2 C5   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  F34
CONECT      C23    3 C18  C22  H23
CONECT      N27    3 C21  C28 HN27
CONECT      C28    3 N27  N29  O31
CONECT      N29    3 C28  C30 HN29
CONECT      C30    3 N29  C35  C39
CONECT      O31    1 C28
CONECT      F34    1 C22
CONECT      C35    3 C30  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C44
CONECT      C39    3 C30  C38  H39
CONECT      C44    4 C38  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT     HN29    1 N29
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
END   
HET    42Q             47
HETNAM     42Q 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-y
HETNAM   2 42Q l)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      42Q    C21 H15 F4 N5 O2

RESIDUE   42R     31
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     3 C1   C2   C7
CONECT      C2     4 N1   C3   H4   H5
CONECT      C3     4 C2   C4   O1   C5
CONECT      C4     4 C3   H6   H7   H8
CONECT      O1     2 C3   H9
CONECT      C5     3 C3   O2   C6
CONECT      O2     1 C5
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  BR1  C12
CONECT      BR1    1 C11
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C8   C12  H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 O1
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
END   
HET    42R             31
HETNAM     42R (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihyd
HETNAM   2 42R ropyridin-4(1H)-one
FORMUL      42R    C13 H14 Br1 N1 O2

RESIDUE   42S     31
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      N07    3 C04  C08  H6
CONECT      C08    3 N07  C09  N19
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C09  C13  H10
CONECT      C15    4 C11  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      N19    2 C08  O20
CONECT      O20    2 N19  H11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 N07
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 O20
END   
HET    42S             31
HETNAM     42S N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximi
HETNAM   2 42S damide
FORMUL      42S    C14 H11 F3 N2 O1

RESIDUE   42T     47
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      N07    2 C04  C08
CONECT      C08    3 N07  C09  N19
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  C07
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  N14
CONECT      C14    3 C09  C13  H8
CONECT      C07    4 C11  F16  F17  F18
CONECT      F16    1 C07
CONECT      F17    1 C07
CONECT      F18    1 C07
CONECT      N19    3 C08  O20  H9
CONECT      O20    2 N19  H10
CONECT      N14    3 C13  C15  H11
CONECT      C15    3 N14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H12
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  CL1  C21
CONECT      CL1    1 C19
CONECT      C21    3 C19  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C18  C23  CL2
CONECT      CL2    1 C24
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 N19
CONECT      H10    1 O20
CONECT      H11    1 N14
CONECT      H12    1 N17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
END   
HET    42T             47
HETSYN     42T CBR-9379
HETNAM     42T 3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-p
HETNAM   2 42T henyl-5-(trifluoromethyl)benzenecarboximidamide
FORMUL      42T    C21 H15 Cl2 F3 N4 O2

RESIDUE   42U     54
CONECT      C01    3 F02  C03  C07
CONECT      F02    1 C01
CONECT      C03    3 C01  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C01  C06  H4
CONECT      C08    3 C05  C09  N31
CONECT      C09    3 C08  C10  C29
CONECT      C10    3 C09  C11  C24
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  N14  C23
CONECT      N14    3 C13  C15  H7
CONECT      C15    4 N14  C16  H8   H9
CONECT      C16    4 C15  N17  H10  H11
CONECT      N17    3 C16  C18  C22
CONECT      C18    4 N17  C19  H13  H14
CONECT      C19    4 C18  N20  H15  H16
CONECT      N20    3 C19  C21  H17
CONECT      C21    4 N20  C22  H19  H20
CONECT      C22    4 N17  C21  H21  H22
CONECT      C23    3 C13  C24  C25
CONECT      C24    3 C10  C23  H23
CONECT      C25    4 C23  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      C29    3 C09  N30  H24
CONECT      N30    3 C29  N31  H25
CONECT      N31    2 C08  N30
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 N14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 N20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C29
CONECT      H25    1 N30
END   
HET    42U             54
HETSYN     42U CBR-9393
HETNAM     42U 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-
HETNAM   2 42U 1-yl)ethyl]-2-(trifluoromethyl)aniline
FORMUL      42U    C22 H23 F4 N5

RESIDUE   42V     25
CONECT      N      3 C08  C09  H1
CONECT      C      4 N01  H2   H3   H4
CONECT      O      1 C08
CONECT      C01    3 C02  N01  O01
CONECT      C02    3 C01  C04  N02
CONECT      C03    3 N01  N02  S
CONECT      C04    3 C02  C05  H5
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 N    O    C07
CONECT      C09    3 N    C05  H9
CONECT      N01    3 C    C01  C03
CONECT      N02    3 C02  C03  H6
CONECT      O01    1 C01
CONECT      S      1 C03
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H6     1 N02
END   
HET    42V             25
HETNAM     42V 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)m
HETNAM   2 42V ethyl]pyridin-2(1H)-one
FORMUL      42V    C10 H9 N3 O2 S1

RESIDUE   42W     38
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C09  C12  C14
CONECT      C15    3 N01  S    N
CONECT      C01    4 N01  H2   H3   H4
CONECT      N01    3 C15  C01  C
CONECT      C02    4 C08  N02  H5   H6
CONECT      C03    3 C04  C08  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C02  C03  C07
CONECT      N02    3 C02  C11  C12
CONECT      O01    1 C11
CONECT      C09    3 C10  C13  H12
CONECT      C11    3 C10  N02  O01
CONECT      C12    3 C13  N02  H13
CONECT      C14    3 C13  C16  H14
CONECT      O      1 C
CONECT      S      1 C15
CONECT      N      3 C15  C16  H15
CONECT      C16    3 C14  N    C
CONECT      C      3 N01  O    C16
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 N
END   
HET    42W             38
HETSYN     42W 1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-
HETSYN   2 42W ylidene)methyl]pyridin-2(1H)-one
HETNAM     42W (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-
HETNAM   2 42W ylidene)methyl)pyridin-2(1H)-one
FORMUL      42W    C17 H15 N3 O2 S1

RESIDUE   42X     54
CONECT      C14    4 C09  H1   H2   H3
CONECT      C10    4 C09  H4   H5   H6
CONECT      O01    2 P02  H7
CONECT      P02    4 O01  O03  O04  O05
CONECT      O03    1 P02
CONECT      O04    2 P02  H8
CONECT      O05    2 P02  C06
CONECT      C06    4 O05  C09  H9   H10
CONECT      C09    4 C14  C10  C06  C18
CONECT      C18    4 C09  O20  C22  H11
CONECT      O20    2 C18  H12
CONECT      C22    3 C18  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C26  H13
CONECT      C26    4 N24  C29  H14  H15
CONECT      C29    4 C26  C32  H16  H17
CONECT      C32    3 C29  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C36  H18
CONECT      C36    4 N34  C39  H19  H20
CONECT      C39    4 C36  N42  H21  H22
CONECT      N42    3 C39  C44  H23
CONECT      C44    3 N42  O45  C46
CONECT      O45    1 C44
CONECT      C46    4 C44  C49  H24  H25
CONECT      C49    4 C46  H26  H27  H28
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
xxCONECT      H7     1 O01
xxCONECT      H8     1 O04
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C18
CONECT      H12    1 O20
CONECT      H13    1 N24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 N34
CONECT      H19    1 C36
CONECT      H20    1 C36
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 N42
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C49
CONECT      H27    1 C49
CONECT      H28    1 C49
END   
HET    42X             54
HETNAM     42X N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan
HETNAM   2 42X oyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
FORMUL      42X    C14 H28 N3 O8 P1

RESIDUE   42Y     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   OG   H5   H6
CONECT      OG     2 CB   C1A
CONECT      C1A    3 OG   OAC  C2A
CONECT      OAC    1 C1A
CONECT      C2A    4 C1A  C1   H7   H8
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C1     4 C2A  H9   H10  H11
CONECT      O1     2 C    H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 O1
END   
HET    42Y             22
HETNAM     42Y O-propanoyl-L-serine
FORMUL      42Y    C6 H11 N1 O4

RESIDUE   42Z     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   C4   N13
CONECT      CL3    1 C6
CONECT      C4     3 C3   C5   H4
CONECT      CL4    1 C5
CONECT      C5     3 C4   CL4  C6
CONECT      C6     3 C1   CL3  C5
CONECT      N13    3 C3   C14 HN13
CONECT      C14    3 N13  N15  C24
CONECT      N15    2 C2   C14
CONECT      C24    3 C14  N26  O34
CONECT      N26    3 C24  C43 HN26
CONECT      C28    3 O30  O32  C43
CONECT      O30    2 C28 HO30
CONECT      O32    1 C28
CONECT      O34    1 C24
CONECT      C43    4 N26  C28  H43 H43A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     HN26    1 N26
CONECT     HO30    1 O30
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN13    1 N13
END   
HET    42Z             25
HETNAM     42Z N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine
FORMUL      42Z    C10 H7 Cl2 N3 O3

RESIDUE   430     46
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03  C21  H02
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C17
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  N07  S16
CONECT      N07    3 C06  C08  C15
CONECT      C08    3 N07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N07  C10  C14
CONECT      S16    2 C06  C17
CONECT      C17    3 C04  S16  C18
CONECT      C18    3 C17  N19  O20
CONECT      N19    3 C18 H191 H192
CONECT      O20    1 C18
CONECT      C21    3 C02  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    430             46
HETNAM     430 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)
HETNAM   2 430 phenyl]ethoxy}thiophene-2-carboxamide
FORMUL      430    C21 H16 F3 N3 O2 S1

RESIDUE   431     30
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAH  CAE
CONECT      OAH    1 CAD
CONECT      CAE    3 CAD  CAN  CAF
CONECT      CAN    3 CAE  CAQ  H2
CONECT      CAQ    3 CAN  CAR  H3
CONECT      CAR    3 CAQ  CAO  H4
CONECT      CAO    3 CAR  CAF  H5
CONECT      CAF    3 CAE  CAO  OAC
CONECT      OAC    2 CAF  CAA
CONECT      CAA    3 CAB  OAC  CAG
CONECT      CAG    3 CAA  CAI  CAJ
CONECT      CAI    3 CAG  CAK  H6
CONECT      CAK    3 CAI  CAM  H7
CONECT      CAM    3 CAK  CAP  CAL
CONECT      CAP    4 CAM  H8   H9   H10
CONECT      CAL    3 CAM  CAJ  H11
CONECT      CAJ    3 CAG  CAL  H12
CONECT      H1     1 CAB
CONECT      H2     1 CAN
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAO
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAL
CONECT      H12    1 CAJ
END   
HET    431             30
HETSYN     431 4'-methylflavone
HETNAM     431 2-(4-methylphenyl)-4H-chromen-4-one
FORMUL      431    C16 H12 O2

RESIDUE   432     25
CONECT      C2     4 C1   H1   H2   H3
CONECT      C1     4 C2   C2A  H4   H5
CONECT      CB     4 CA   OG   H6   H7
CONECT      CA     4 CB   N    C    H8
CONECT      N      3 CA   H9   H10
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      OG     2 CB   C1A
CONECT      C1A    3 OG   OAC  C2A
CONECT      OAC    1 C1A
CONECT      C2A    4 C1   C1A  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CA
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      O1     2 C    H11
CONECT      H11    1 O1
END   
HET    432             25
HETNAM     432 O-butanoyl-L-serine
FORMUL      432    C7 H13 N1 O4

RESIDUE   433     66
CONECT      C1A    3 O1C  O1B  C1D
CONECT      O1C    1 C1A
CONECT      O1B    2 C1A HOB1
CONECT      C1D    4 C1A  C1X  C1Y  O1E
CONECT      C1X    4 C1D H1X1 H1X2 H1X3
CONECT      C1Y    4 C1D H1Y1 H1Y2 H1Y3
CONECT      O1E    2 C1D  C1F
CONECT      C1F    3 O1E  C1G  C1H
CONECT      C1G    3 C1F  C1I H1G1
CONECT      C1I    3 C1G  C1K H1I1
CONECT      C1K    3 C1I  C1J  C1L
CONECT      C1J    3 C1K  C1H H1J1
CONECT      C1H    3 C1F  C1J H1H1
CONECT      C1L    4 C1K  C1M H1L1 H1L2
CONECT      C1M    4 C1L  C1N H1M1 H1M2
CONECT      C1N    4 C1M  N2B H1N1 H1N2
CONECT      N2B    3 C1N  C2C  C2A
CONECT      C2C    4 N2B  C2D H2C1 H2C2
CONECT      C2A    3 N2B  O2A  N3A
CONECT      O2A    1 C2A
CONECT      N3A    3 C2A  C3B HN31
CONECT      C3B    3 N3A  C3C  C3D
CONECT      C3C    3 C3B  C3E H3C1
CONECT      C3E    3 C3C  C3G H3E1
CONECT      C3G    3 C3E  C3F H3G1
CONECT      C3F    3 C3G CL3F  C3D
CONECT     CL3F    1 C3F
CONECT      C3D    3 C3B  C3F CL3D
CONECT     CL3D    1 C3D
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    3 C2D  C2F  C2G
CONECT      C2F    3 C2E CL2F  C2H
CONECT     CL2F    1 C2F
CONECT      C2H    3 C2F  C2J H2H1
CONECT      C2J    3 C2H  C2I H2J1
CONECT      C2I    3 C2J  C2G H2I1
CONECT      C2G    3 C2E  C2I  F2G
CONECT      F2G    1 C2G
CONECT     HOB1    1 O1B
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H1X3    1 C1X
CONECT     H1Y1    1 C1Y
CONECT     H1Y2    1 C1Y
CONECT     H1Y3    1 C1Y
CONECT     H1G1    1 C1G
CONECT     H1I1    1 C1I
CONECT     H1J1    1 C1J
CONECT     H1H1    1 C1H
CONECT     H1L1    1 C1L
CONECT     H1L2    1 C1L
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     HN31    1 N3A
CONECT     H3C1    1 C3C
CONECT     H3E1    1 C3E
CONECT     H3G1    1 C3G
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2H1    1 C2H
CONECT     H2J1    1 C2J
CONECT     H2I1    1 C2I
END   
HET    433             66
HETSYN     433 GW2433
HETNAM     433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-
HETNAM   2 433 DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROP
HETNAM   3 433 IONIC ACID
FORMUL      433    C28 H28 Cl3 F1 N2 O4

RESIDUE   434     60
CONECT      C1     4 C2   O4   C8   H1
CONECT      C2     3 C1   C49  C57
CONECT      O4     2 C1   C5
CONECT      C5     4 O4   C6   C10  C13
CONECT      C6     4 C5   C8   C24  H6
CONECT      C8     4 C1   C6   C28  H8
CONECT      C10    3 C5   C11  O12
CONECT      C11    3 C10  C15  C23
CONECT      O12    1 C10
CONECT      C13    3 C5   O14  C23
CONECT      O14    1 C13
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C19  C3
CONECT      C19    3 C17  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C11  C13  C21
CONECT      C24    3 C6   O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24  H26
CONECT      C28    3 C8   O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  H30
CONECT      C31    3 N30  C33  C41
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C35  C38  C39
CONECT      C38    3 C37  N43  C47
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C31  C39  H41
CONECT      N43    2 C38  N44
CONECT      N44    2 N43  S46
CONECT      S46    2 N44  C47
CONECT      C47    3 C38  S46  H47
CONECT      C49    3 C2   C51  H49
CONECT      C51    3 C49  C53  CL1
CONECT      C53    3 C51  C55  CL2
CONECT      C55    3 C53  C57  H55
CONECT      C57    3 C2   C55  H57
CONECT      C3     4 C17  H31  H32 H33A
CONECT      CL1    1 C51
CONECT      CL2    1 C53
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 O26
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H33A    1 C3
END   
HET    434             60
HETSYN     434 BILH 434
HETNAM     434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AM
HETNAM   2 434 INO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-
HETNAM   3 434 2,2'-5-METHYL-INDAN-1,3-DIONE]
FORMUL      434    C29 H19 Cl2 N3 O6 S1

RESIDUE   435     45
CONECT      C1     3 C2   C6   C27
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N9     2 C3   N10
CONECT      N10    2 N9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S17    4 C14  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 S17  C21 HN20
CONECT      C21    3 N20  N22  C26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C1   H27 H27A H27B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    435             45
HETNAM     435 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyrid
HETNAM   2 435 in-2-yl)benzenesulfonamide
FORMUL      435    C19 H18 N4 O3 S1

RESIDUE   436    114
CONECT      C0     4 N1   H1   H2   H3
CONECT      N1     3 C0   CA1  H4
CONECT      CA1    4 N1   C1   CB1  H6
CONECT      C1     3 CA1  N2   O1
CONECT      N2     3 C1   CA2  H7
CONECT      CA2    4 N2   C2   CB2  H8
CONECT      C2     3 CA2  N3   O2
CONECT      N3     3 C2   CD3  CA3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      CD3    4 N3   CG3  H9   H10
CONECT      CG3    4 CD3  CB3  OG3  H11
CONECT      CB3    4 CG3  CA3  H12  H13
CONECT      CA3    4 N3   CB3  CB4  H14
CONECT      CB4    4 CA3  CG4  H15  H16
CONECT      CG4    3 CB4  CD2  CD1
CONECT      CD2    3 CG4  CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CE2  CD1  H17
CONECT      CD1    3 CG4  NE1  CD6
CONECT      CZ2    3 CE2  CH2  H18
CONECT      CH2    3 CZ2  CZ3  F
CONECT      CZ3    3 CH2  CE3  H19
CONECT      CE3    3 CD2  CZ3  H20
CONECT      F      1 CH2
CONECT      CB1    4 CA1  H21  H22  H23
CONECT      CB2    4 CA2  CG2  H24  H25
CONECT      CG2    4 CB2  H26  H27  H28
CONECT      OG3    2 CG3  H29
CONECT      C5     4 N6   H30  H31  H32
CONECT      N6     3 C5   CA6  H33
CONECT      CA6    4 N6   C6   CB6  H35
CONECT      C6     3 CA6  N7   O6
CONECT      N7     3 C6   CA7  H36
CONECT      CA7    4 N7   C7   CB7  H37
CONECT      C7     3 CA7  N8   O7
CONECT      N8     3 C7   CD8  CA8
CONECT      O6     1 C6
CONECT      O7     1 C7
CONECT      CD8    4 N8   CG8  H38  H39
CONECT      CG8    4 CD8  CB8  OG8  H40
CONECT      CB8    4 CG8  CA8  H41  H42
CONECT      CA8    4 N8   CB8  CB9  H43
CONECT      CB9    4 CA8  CG9  H44  H45
CONECT      CG9    3 CB9  CD7  CD6
CONECT      CD7    3 CG9  CE7  CE8
CONECT      CE7    3 CD7  NE6  CZ7
CONECT      NE6    3 CE7  CD6  H46
CONECT      CD6    3 CD1  CG9  NE6
CONECT      CZ7    3 CE7  CH7  H47
CONECT      CH7    3 CZ7  CZ8  F5
CONECT      CZ8    3 CH7  CE8  H48
CONECT      CE8    3 CD7  CZ8  H49
CONECT      F5     1 CH7
CONECT      CB6    4 CA6  H50  H51  H52
CONECT      CB7    4 CA7  CG7  H53  H54
CONECT      CG7    4 CB7  H55  H56  H57
CONECT      OG8    2 CG8  H58
CONECT      H1     1 C0
CONECT      H2     1 C0
CONECT      H3     1 C0
CONECT      H4     1 N1
CONECT      H6     1 CA1
CONECT      H7     1 N2
CONECT      H8     1 CA2
CONECT      H9     1 CD3
CONECT      H10    1 CD3
CONECT      H11    1 CG3
CONECT      H12    1 CB3
CONECT      H13    1 CB3
CONECT      H14    1 CA3
CONECT      H15    1 CB4
CONECT      H16    1 CB4
CONECT      H17    1 NE1
CONECT      H18    1 CZ2
CONECT      H19    1 CZ3
CONECT      H20    1 CE3
CONECT      H21    1 CB1
CONECT      H22    1 CB1
CONECT      H23    1 CB1
CONECT      H24    1 CB2
CONECT      H25    1 CB2
CONECT      H26    1 CG2
CONECT      H27    1 CG2
CONECT      H28    1 CG2
CONECT      H29    1 OG3
CONECT      H30    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 N6
CONECT      H35    1 CA6
CONECT      H36    1 N7
CONECT      H37    1 CA7
CONECT      H38    1 CD8
CONECT      H39    1 CD8
CONECT      H40    1 CG8
CONECT      H41    1 CB8
CONECT      H42    1 CB8
CONECT      H43    1 CA8
CONECT      H44    1 CB9
CONECT      H45    1 CB9
CONECT      H46    1 NE6
CONECT      H47    1 CZ7
CONECT      H48    1 CZ8
CONECT      H49    1 CE8
CONECT      H50    1 CB6
CONECT      H51    1 CB6
CONECT      H52    1 CB6
CONECT      H53    1 CB7
CONECT      H54    1 CB7
CONECT      H55    1 CG7
CONECT      H56    1 CG7
CONECT      H57    1 CG7
CONECT      H58    1 OG8
END   
HET    436            114
HETNAM     436 (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-
HETNAM   2 436 4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]ami
HETNAM   3 436 no}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol
HETNAM   4 436 -3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl
HETNAM   5 436 }-2-(methylamino)propanamide
FORMUL      436    C42 H56 F2 N8 O6

RESIDUE   437     57
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   C31
CONECT      C5     3 C4   C6   C28
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 H261
CONECT      C11    3 N10  C12  N19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N18
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      N18    2 C13  N19
CONECT      N19    3 C11  N18  C20
CONECT      C20    3 N19  C21  C22
CONECT      C21    3 C20  C26  H21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24  O27  H25 H25A
CONECT      C26    3 C21  C24  H26
CONECT      O27    2 C25 HO27
CONECT      C28    3 C5   C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C4   C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H261    1 N10
END   
HET    437             57
HETNAM     437 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-
HETNAM   2 437 5-yl}-3-naphthalen-1-ylurea
FORMUL      437    C25 H26 N4 O2

RESIDUE   438     79
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C7   H2   H2A
CONECT      C3     3 C4   C8   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C11  C17
CONECT      N16    2 C17  C21
CONECT      C17    3 O15  N16  C18
CONECT      C18    3 C17  C19  F22
CONECT      C19    3 C18  C20  N23
CONECT      C20    3 C19  C21  F24
CONECT      C21    3 N16  C20  O25
CONECT      F22    1 C18
CONECT      N23    3 C19  C38  C41
CONECT      F24    1 C20
CONECT      O25    2 C21  C26
CONECT      C26    3 O25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  C30
CONECT      N29    3 C28  C36  C37
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C26  C31  C33
CONECT      C33    3 C32  O34  O35
CONECT      O34    2 C33  H35
CONECT      O35    1 C33
CONECT      C36    4 N29  H36 H36A H36B
CONECT      C37    4 N29  H37 H37A H37B
CONECT      C38    4 N23  C39  H38 H38A
CONECT      C39    4 C38  C40  N42  H39
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 N23  C40  H41 H41A
CONECT      N42    3 C39  C43  C44
CONECT      C43    4 N42  H43 H43A H43B
CONECT      C44    4 N42  H44 H44A H44B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H35    1 O34
END   
HET    438             79
HETNAM     438 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(d
HETNAM   2 438 imethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)
HETNAM   3 438 oxy]-4-(dimethylamino)benzoic acid
FORMUL      438    C33 H35 F2 N5 O4

RESIDUE   439     59
CONECT      O3     1 C25
CONECT      C25    3 O3   N2   C14
CONECT      N2     3 C25  C8   C12
CONECT      C8     3 N2   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   C3
CONECT      C6     3 C7   C11  C5
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C11  C4   N1   H3
CONECT      N1     3 C3   C2   C1
CONECT      C2     4 N1  H21C H22C H23C
CONECT      C1     4 N1  H11C H12C H13C
CONECT      C14    4 C25  C13  N3   H14
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N2   C13 H121 H122
CONECT      N3     3 C14  S1   HA
CONECT      S1     4 N3   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C24    3 C15  C23  H24
CONECT      C23    3 C24  C18  C22
CONECT      C18    3 C23  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  CL1  C19
CONECT      CL1    1 C20
CONECT      C19    3 C18  C20  H19
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HA     1 N3
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    439             59
HETNAM     439 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-
HETNAM   2 439 1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFO
HETNAM   3 439 NAMIDE
FORMUL      439    C25 H26 Cl1 N3 O3 S1

RESIDUE   43A     41
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   H91  H92  H93
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C12  C17  H16
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C13  C17  C20
CONECT      O19    1 C17
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  N22  C25
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  H25
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    43A             41
HETNAM     43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMET
HETNAM   2 43A HYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
FORMUL      43A    C20 H16 N2 O3

RESIDUE   43B     78
CONECT      C8     4 C9   C4   HD1  HD2
CONECT      C9     4 C8   C10  HE1  HE2
CONECT      C10    3 C9   S11  N14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C18
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C10  C13
CONECT      C15    3 C13  C16  HF
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  HG
CONECT      C18    3 C12  C17  HH
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  HI1
CONECT      C21    3 C20  C22  HJ1
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  HJ2
CONECT      C24    3 C19  C23  HI2
CONECT      C25    3 C22  N26  O29
CONECT      N26    3 C25  S27  H26
CONECT      S27    4 N26  C28  O30  O31
CONECT      C28    3 S27  C32  C36
CONECT      O29    1 C25
CONECT      O30    1 S27
CONECT      O31    1 S27
CONECT      C32    3 C28  C33  HK
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 C33  C35  N40
CONECT      C35    3 C34  C36  HL
CONECT      C36    3 C28  C35  HM
CONECT      N37    3 C33  O38  O39
CONECT      O38    1 N37
CONECT      O39    1 N37
CONECT      N40    3 C34  C41  H40
CONECT      C41    4 N40  C42  HN1  HN2
CONECT      C42    4 C41  S43  HO1  HO2
CONECT      S43    2 C42  C44
CONECT      C44    3 S43  C45  C49
CONECT      C45    3 C44  C46  HP1
CONECT      C46    3 C45  C47  HQ1
CONECT      C47    3 C46  C48  HR
CONECT      C48    3 C47  C49  HQ2
CONECT      C49    3 C44  C48  HP2
CONECT      C1     3 C2   C6   HA
CONECT      C2     3 C1   C3   HB1
CONECT      C3     3 C2   C4   HC1
CONECT      C4     3 C8   C3   C5
CONECT      C5     3 C4   C6   HC2
CONECT      C6     3 C1   C5   HB2
CONECT      HD1    1 C8
CONECT      HD2    1 C8
CONECT      HE1    1 C9
CONECT      HE2    1 C9
CONECT      HF     1 C15
CONECT      HG     1 C17
CONECT      HH     1 C18
CONECT      HI1    1 C20
CONECT      HJ1    1 C21
CONECT      HJ2    1 C23
CONECT      HI2    1 C24
CONECT      H26    1 N26
CONECT      HK     1 C32
CONECT      HL     1 C35
CONECT      HM     1 C36
CONECT      H40    1 N40
CONECT      HN1    1 C41
CONECT      HN2    1 C41
CONECT      HO1    1 C42
CONECT      HO2    1 C42
CONECT      HP1    1 C45
CONECT      HQ1    1 C46
CONECT      HR     1 C47
CONECT      HQ2    1 C48
CONECT      HP2    1 C49
CONECT      HA     1 C1
CONECT      HB1    1 C2
CONECT      HC1    1 C3
CONECT      HC2    1 C5
CONECT      HB2    1 C6
END   
HET    43B             78
HETNAM     43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]B
HETNAM   2 43B ENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFON
HETNAM   3 43B AMIDE
FORMUL      43B    C36 H30 N4 O5 S3

RESIDUE   43C     45
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  CAN  NAR
CONECT      CAN    3 CAT  NAZ  H4
CONECT      NAR    2 CAT  NAS
CONECT      NAS    2 NAR  NAZ
CONECT      NAZ    3 CAN  NAS  CAO
CONECT      CAO    4 NAZ  CAP  H5   H6
CONECT      CAP    4 CAO  NBA  H7   H8
CONECT      NBA    3 CAP  CAM  CAY
CONECT      CAM    3 NBA  NAQ  H9
CONECT      NAQ    2 CAM  CAX
CONECT      CAX    3 NAQ  CAV  CAY
CONECT      CAV    3 CAX  CAG  CAH
CONECT      CAG    3 CAV  CAE  H10
CONECT      CAE    3 CAG  CAD  H11
CONECT      CAD    3 CAE  CAF  H12
CONECT      CAF    3 CAD  CAH  H13
CONECT      CAH    3 CAV  CAF  H14
CONECT      CAY    3 NBA  CAX  CAW
CONECT      CAW    3 CAY  CAK  CAL
CONECT      CAK    3 CAW  CAI  H15
CONECT      CAI    3 CAK  CAU  H16
CONECT      CAU    3 CAI  CAC  CAJ
CONECT      CAC    2 CAU  NAB
CONECT      NAB    1 CAC
CONECT      CAJ    3 CAU  CAL  H17
CONECT      CAL    3 CAW  CAJ  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAM
CONECT      H10    1 CAG
CONECT      H11    1 CAE
CONECT      H12    1 CAD
CONECT      H13    1 CAF
CONECT      H14    1 CAH
CONECT      H15    1 CAK
CONECT      H16    1 CAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAL
END   
HET    43C             45
HETNAM     43C 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl
HETNAM   2 43C -1H-imidazol-5-yl}benzonitrile
FORMUL      43C    C21 H18 N6

RESIDUE   43D     45
CONECT      CAA    4 CAS  H1   H2   H3
CONECT      CAS    3 CAA  CAK  NAQ
CONECT      CAK    3 CAS  NAZ  H4
CONECT      NAQ    2 CAS  NAR
CONECT      NAR    2 NAQ  NAZ
CONECT      NAZ    3 CAK  NAR  CAM
CONECT      CAM    4 NAZ  CAN  H5   H6
CONECT      CAN    4 CAM  NBA  H7   H8
CONECT      NBA    3 CAN  CAJ  CAX
CONECT      CAJ    3 NBA  NAO  H9
CONECT      NAO    2 CAJ  CAW
CONECT      CAW    3 NAO  CAV  CAX
CONECT      CAV    3 CAW  CAL  CAI
CONECT      CAL    3 CAV  NAY  H10
CONECT      CAI    3 CAV  NAP  H11
CONECT      NAP    2 CAI  NAY
CONECT      NAY    3 CAL  NAP  CAB
CONECT      CAB    4 NAY  H12  H13  H14
CONECT      CAX    3 NBA  CAW  CAU
CONECT      CAU    3 CAX  CAG  CAH
CONECT      CAG    3 CAU  CAE  H15
CONECT      CAE    3 CAG  CAT  H16
CONECT      CAT    3 CAE  CAD  CAF
CONECT      CAD    2 CAT  NAC
CONECT      NAC    1 CAD
CONECT      CAF    3 CAT  CAH  H17
CONECT      CAH    3 CAU  CAF  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAI
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAG
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAH
END   
HET    43D             45
HETNAM     43D 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3
HETNAM   2 43D -triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
FORMUL      43D    C19 H18 N8

RESIDUE   43E     39
CONECT      CAH    3 CAS  CAU  H1
CONECT      CAS    3 CAH  CLB  CAG
CONECT      CLB    1 CAS
CONECT      CAG    3 CAS  CAT  H2
CONECT      CAT    3 CAG  CLC  CAI
CONECT      CLC    1 CAT
CONECT      CAI    3 CAT  CAU  H3
CONECT      CAU    3 CAH  CAI  CAM
CONECT      CAM    4 CAU  NAN  H4   H5
CONECT      NAN    3 CAM  CAK  H6
CONECT      CAK    4 NAN  CAJ  H8   H9
CONECT      CAJ    4 CAK  CAL  H10  H11
CONECT      CAL    4 CAJ  NAO  H12  H13
CONECT      NAO    3 CAL  CAR  H14
CONECT      CAR    3 NAO  OAA  NAP
CONECT      OAA    1 CAR
CONECT      NAP    3 CAR  CAV  H15
CONECT      CAV    3 NAP  CAE  CAF
CONECT      CAE    3 CAV  CAD  H16
CONECT      CAD    3 CAE  SAQ  H17
CONECT      SAQ    2 CAD  CAF
CONECT      CAF    3 CAV  SAQ  H18
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAI
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 NAN
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAO
CONECT      H15    1 NAP
CONECT      H16    1 CAE
CONECT      H17    1 CAD
CONECT      H18    1 CAF
END   
HET    43E             39
HETNAM     43E 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-yl
HETNAM   2 43E urea
FORMUL      43E    C15 H17 Cl2 N3 O1 S1

RESIDUE   43F     30
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  CL3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4   CL1 H141 H142
CONECT      CL1    1 C14
CONECT      CL2    1 C11
CONECT      CL3    1 C9
CONECT      O18    2 C2   CAA
CONECT      CAA    4 O18 HAA1 HAA2 HAA3
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    43F             30
HETNAM     43F 2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZE
HETNAM   2 43F NE
FORMUL      43F    C14 H11 Cl3 O2

RESIDUE   43G     33
CONECT      C      3 C1   C4   O5
CONECT      C1     3 C    N    H1
CONECT      N      3 C1   C2   C6
CONECT      C2     3 N    C3   H2
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C    C3   O
CONECT      O      1 C4
CONECT      O5     2 C    H6
CONECT      C6     3 N    C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  H10
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H6     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
END   
HET    43G             33
HETNAM     43G 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one
FORMUL      43G    C17 H13 N1 O2

RESIDUE   43H     37
CONECT      C1     3 C    N    H1
CONECT      C2     3 C3   N    H2
CONECT      C3     3 C2   C4   B
CONECT      C4     3 C3   C    O
CONECT      C6     3 N    C7   C11
CONECT      C8     3 C9   C7   H5
CONECT      C9     3 C8   C10  H6
CONECT      C19    3 C14  C18  H7
CONECT      C      3 C1   C4   O5
CONECT      N      3 C1   C2   C6
CONECT      O      1 C4
CONECT      O5     2 C    H9
CONECT      C7     3 C6   C8   H10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C6   C10  H11
CONECT      B      3 C3   O12  O13
CONECT      O12    2 B    H12
CONECT      O13    2 B    H13
CONECT      C14    3 C19  C10  C15
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C19  C17  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C19
CONECT      H9     1 O5
CONECT      H10    1 C7
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT      H13    1 O13
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
END   
HET    43H             37
HETNAM     43H [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3
HETNAM   2 43H -yl]boronic acid
FORMUL      43H    C17 H14 B1 N1 O4

RESIDUE   43J     35
CONECT      C12    3 C11  C6   H1
CONECT      C13    3 C18  C14  C9
CONECT      C18    3 C13  C17  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C11    3 C12  C10  H6
CONECT      C9     3 C13  C8   C10
CONECT      C1     3 C    C2   O5
CONECT      C6     3 C12  C4   C8
CONECT      C4     3 C6   N    N3
CONECT      N      2 C4   C
CONECT      C      3 C1   N    H7
CONECT      C2     3 C1   N3   O
CONECT      N3     3 C4   C2   C7
CONECT      O      1 C2
CONECT      O5     2 C1   H8
CONECT      C7     4 N3   H9   H10  H11
CONECT      C8     3 C9   C6   H12
CONECT      C10    3 C11  C9   H13
CONECT      C17    3 C18  C16  H14
CONECT      H1     1 C12
CONECT      H2     1 C18
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C11
CONECT      H7     1 C
CONECT      H8     1 O5
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C17
END   
HET    43J             35
HETNAM     43J 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one
FORMUL      43J    C17 H14 N2 O2

RESIDUE   43K     48
CONECT      C28    3 C29  C15  H1
CONECT      C29    3 C28  F33  N30
CONECT      F33    1 C29
CONECT      N30    2 C29  C31
CONECT      C31    3 N30  C32  H2
CONECT      C32    3 C31  C15  H3
CONECT      C15    3 C28  C32  C12
CONECT      C12    3 C15  C14  N11
CONECT      C14    3 C12  C13  H4
CONECT      N11    2 C12  C10
CONECT      C10    3 N11  C9   H5
CONECT      C9     3 C10  O8   C13
CONECT      O8     2 C9   C4
CONECT      C13    3 C14  C9   C21
CONECT      C21    4 C13  C16  N19  C5
CONECT      C16    4 C21  O17  H6   H7
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  N19  N20
CONECT      N19    2 C21  C18
CONECT      N20    3 C18  H8   H9
CONECT      C5     3 C21  C6   C4
CONECT      C6     3 C5   C1   H10
CONECT      C4     3 O8   C5   C3
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C6   C2   C7
CONECT      C7     3 C1   C22  C26
CONECT      C22    3 C7   C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  N25  H15
CONECT      N25    2 C24  C26
CONECT      C26    3 C7   N25  F27
CONECT      F27    1 C26
CONECT      H1     1 C28
CONECT      H2     1 C31
CONECT      H3     1 C32
CONECT      H4     1 C14
CONECT      H5     1 C10
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 N20
CONECT      H9     1 N20
CONECT      H10    1 C6
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    43K             48
HETNAM     43K (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)s
HETNAM   2 43K piro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
FORMUL      43K    C24 H15 F2 N5 O2

RESIDUE   43L     36
CONECT      CAJ    3 CAQ  CAS HAJ1
CONECT      CAQ    3 CAJ  BRB  CAF
CONECT      BRB    1 CAQ
CONECT      CAF    3 CAQ  CAD HAF1
CONECT      CAD    3 CAF  CAH HAD1
CONECT      CAH    3 CAD  CAS HAH1
CONECT      CAS    3 CAJ  CAH  CAV
CONECT      CAV    4 CAS  CAK  NAW HAV1
CONECT      CAK    4 CAV  CAU HAK1 HAK2
CONECT      NAW    3 CAV  NAN  CAT
CONECT      NAN    2 NAW  NAL
CONECT      NAL    2 NAN  NAM
CONECT      NAM    2 NAL  CAT
CONECT      CAT    3 NAW  NAM  NAO
CONECT      NAO    3 CAT  CAU HAO1
CONECT      CAU    4 CAK  NAO  CAR HAU1
CONECT      CAR    3 CAU  CAI  CAG
CONECT      CAI    3 CAR  CAP HAI1
CONECT      CAP    3 CAI  BRA  CAE
CONECT      BRA    1 CAP
CONECT      CAE    3 CAP  CAC HAE1
CONECT      CAC    3 CAE  CAG HAC1
CONECT      CAG    3 CAR  CAC HAG1
CONECT     HAJ1    1 CAJ
CONECT     HAF1    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAH1    1 CAH
CONECT     HAV1    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAO1    1 NAO
CONECT     HAU1    1 CAU
CONECT     HAI1    1 CAI
CONECT     HAE1    1 CAE
CONECT     HAC1    1 CAC
CONECT     HAG1    1 CAG
END   
HET    43L             36
HETNAM     43L (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetraz
HETNAM   2 43L olo[1,5-a]pyrimidine
FORMUL      43L    C16 H13 Br2 N5

RESIDUE   43M     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C7   C4
CONECT      C7     4 C3   H71  H72  H73
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C2
CONECT      O1     2 C5   HO1
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    43M             16
HETNAM     43M 4-CHLORO-3-METHYLPHENOL
FORMUL      43M    C7 H7 Cl1 O1

RESIDUE   43N     75
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C9   O13
CONECT      C9     3 C8   C10  C4
CONECT      C10    3 C9   O11  O12
CONECT      C14    3 C15  C19  O13
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C19    3 C14  C18  H9
CONECT      C21    4 C22  C6   N28  H10
CONECT      C22    3 C21  C27  C23
CONECT      C24    3 C25  C23  H11
CONECT      C27    3 C22  C26  H12
CONECT      C30    4 C31  C29  H13  H14
CONECT      C31    4 C30  C32  H15  H16
CONECT      C32    4 C31  C33  N34  H17
CONECT      C33    4 C32  N28  H18  H19
CONECT      C35    3 C36  N34  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C27  C25  H22
CONECT      C23    3 C22  C24  H23
CONECT      C17    3 C16  C18  H24
CONECT      C5     3 C6   C4   H25
CONECT      C6     3 C7   C21  C5
CONECT      C4     3 C9   C5   N3
CONECT      C18    3 C19  C17  CL
CONECT      C36    3 C35  C37  C42
CONECT      C37    3 C36  N39  O38
CONECT      C40    3 N39  N34  O41
CONECT      C29    4 C30  N28  H26  H27
CONECT      C42    4 C36  H28  H29  H30
CONECT      N39    3 C37  C40  H31
CONECT      N34    3 C32  C35  C40
CONECT      N28    3 C21  C33  C29
CONECT      N3     3 C2   C4   H33
CONECT      O38    1 C37
CONECT      O41    1 C40
CONECT      O11    1 C10
CONECT      O12    2 C10  H34
CONECT      O13    2 C8   C14
CONECT      CL     1 C18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C35
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C17
CONECT      H25    1 C5
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C42
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 N39
CONECT      H33    1 N3
CONECT      H34    1 O12
END   
HET    43N             75
HETNAM     43N 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-me
HETNAM   2 43N thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-
HETNAM   3 43N 1-yl](phenyl)methyl]benzoic acid
FORMUL      43N    C32 H33 Cl1 N4 O5

RESIDUE   43O     37
CONECT      CAN    4 CAH  H1   H2   H3
CONECT      CAH    3 CAN  NAG  CAI
CONECT      NAG    3 CAH  CAC  H4
CONECT      CAC    3 NAG  CAD  CAB
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAE  OAM  CAA
CONECT      OAM    2 CAF  H7
CONECT      CAA    3 CAF  CAB  H8
CONECT      CAB    3 CAC  CAA  CAI
CONECT      CAI    3 CAH  CAB  CAJ
CONECT      CAJ    4 CAI  CAK  H9   H10
CONECT      CAK    4 CAJ  NAL  H11  H12
CONECT      NAL    3 CAK  CAO  H13
CONECT      CAO    3 NAL  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAO  OAR  H14  H15
CONECT      OAR    2 CAQ  CAS
CONECT      CAS    4 OAR  H16  H17  H18
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 NAG
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 OAM
CONECT      H8     1 CAA
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 NAL
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAS
END   
HET    43O             37
HETNAM     43O N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxy
HETNAM   2 43O acetamide
FORMUL      43O    C14 H18 N2 O3

RESIDUE   43P     34
CONECT      OAQ    2 CAF  HAQ
CONECT      CAF    3 OAQ  CAJ  CAC
CONECT      CAJ    3 CAF  CAL  HAJ
CONECT      CAL    3 CAJ  OAR  CAM
CONECT      OAR    2 CAL  HAR
CONECT      CAM    3 CAL  CAS  CAG
CONECT      CAS    4 CAM  CAT HAS1 HAS2
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      CAG    3 CAM  CAC  HAG
CONECT      CAC    3 CAF  CAG  CAB
CONECT      CAB    3 CAC  NAE  CAA
CONECT      NAE    2 CAB  NAI
CONECT      NAI    3 NAE  CAK  HAI
CONECT      CAK    3 NAI  CAA  HAK
CONECT      CAA    3 CAB  CAK  CAD
CONECT      CAD    3 CAA  CAP  NAH
CONECT      CAP    3 CAD  NAN  HAP
CONECT      NAN    3 CAP  CAO  HAN
CONECT      CAO    3 NAN  NAH  HAO
CONECT      NAH    2 CAD  CAO
CONECT      HAQ    1 OAQ
CONECT      HAJ    1 CAJ
CONECT      HAR    1 OAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAG    1 CAG
CONECT      HAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAN    1 NAN
CONECT      HAO    1 CAO
END   
HET    43P             34
HETNAM     43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1
HETNAM   2 43P H-PYRAZOLE
FORMUL      43P    C14 H14 N4 O2

RESIDUE   43Q     29
CONECT      O6     2 P1   H1
CONECT      P1     4 O6   O5   O4   O3
CONECT      O5     2 P1   H2
CONECT      O4     1 P1
CONECT      O3     2 P1   P
CONECT      P      4 O3   O8   O7   O2
CONECT      O8     1 P
CONECT      O7     2 P    H3
CONECT      O2     2 P    C4
CONECT      C4     4 O2   C3   H4   H5
CONECT      C3     4 C4   C1   O1   H6
CONECT      C1     3 C3   C    C2
CONECT      C      4 C1   O    H8   H9
CONECT      O      2 C    H10
CONECT      C2     4 C1   H11  H12  H13
CONECT      O1     2 C3   H14
xxCONECT      H1     1 O6
xxCONECT      H2     1 O5
xxCONECT      H3     1 O7
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 O
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 O1
END   
HET    43Q             29
HETNAM     43Q (3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phospho
HETNAM   2 43Q ryl]oxy}-2-methylbut-2-ylium, carbokation intermediate
FORMUL      43Q    C5 H13 O9 P2 1+

RESIDUE   43R     37
CONECT      C12    4 C13  N11  H1   H2
CONECT      C13    4 C12  C7   H3   H4
CONECT      C14    3 C15  N11  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  O20
CONECT      C1     4 C2   H6   H7   H8
CONECT      C5     3 N4   N6   S9
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C5   C2   H9
CONECT      N6     2 C5   C7
CONECT      C7     3 C13  N6   C8
CONECT      C8     3 C7   S9   C10
CONECT      S9     2 C5   C8
CONECT      C10    4 C8   N11  H10  H11
CONECT      N11    3 C12  C14  C10
CONECT      C17    3 C16  N18  H12
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H13
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  H14  H15  H16
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N4
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
END   
HET    43R             37
HETNAM     43R N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thi
HETNAM   2 43R azolo[5,4-c]pyridin-2-yl]acetamide
FORMUL      43R    C14 H16 N4 O2 S1

RESIDUE   43S     28
CONECT      C4     3 C5   C3   N4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C9   O
CONECT      C11    3 C10  C12  BR
CONECT      C7     3 C8   O    H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C6   C8   C10
CONECT      C10    3 C11  C9   H3
CONECT      C12    3 C5   C11  H4
CONECT      N1     2 C    C1
CONECT      N2     3 C1   C2   H5
CONECT      C3     3 C4   N3   C1
CONECT      N3     2 C3   C2
CONECT      BR     1 C11
CONECT      O      2 C6   C7
CONECT      N4     2 C4   C
CONECT      C      3 N1   N4   N
CONECT      N      3 C    H7   H8
CONECT      C1     3 N1   N2   C3
CONECT      C2     3 N2   N3   H9
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 N2
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H9     1 C2
END   
HET    43S             28
HETNAM     43S 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
FORMUL      43S    C13 H8 Br1 N5 O1

RESIDUE   43T     60
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     3 C1   N3   O11
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   N5   N9
CONECT      N5     2 C4   C6
CONECT      C6     4 C1   N5   C7   C8
CONECT      C7     4 C6   H3   H4   H5
CONECT      C8     4 C6   C12  C13  H6
CONECT      N9     3 C4   H7   H8
CONECT      C10    4 N3   C14  H9   H10
CONECT      O11    1 C2
CONECT      C12    4 C8   H11  H12  H13
CONECT      C13    4 C8   H14  H15  H16
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  F20
CONECT      C19    3 C14  C18  H19
CONECT      F20    1 C18
CONECT      C21    3 C16  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H20
CONECT      C24    4 N23  C25  C31  H21
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C25  C29  H26
CONECT      C31    4 C24  H27  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 N9
CONECT      H8     1 N9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 N23
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C31
END   
HET    43T             60
HETNAM     43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dih
HETNAM   2 43T ydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-pheny
HETNAM   3 43T lethyl]benzamide
FORMUL      43T    C24 H29 F1 N4 O2

RESIDUE   43U     29
CONECT      C4     3 C5   C3   BR
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C11    3 N3   N4   H2
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   N3   N
CONECT      C10    3 N1   N2   N
CONECT      N1     3 C10  H3   H4
CONECT      N2     2 C7   C10
CONECT      C3     3 C4   C2   H5
CONECT      N3     3 C11  C9   H6
CONECT      BR     1 C4
CONECT      C2     3 C3   C1   H7
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H8   H9   H10
CONECT      N      2 C9   C10
CONECT      N4     2 C11  C8
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 C2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    43U             29
HETNAM     43U 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
FORMUL      43U    C12 H10 Br1 N5 O1

RESIDUE   43V     54
CONECT      N1     3 C8   C9   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C24
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     3 N1   C7   O3
CONECT      C10    3 N2   C11  C18
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C16  C14  H7
CONECT      C17    3 C12  C16  H8
CONECT      C20    3 C21  C19  CL1
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C6   C25  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     4 C1   S1   H15  H16
CONECT      S1     4 C2   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     3 C4   S1   C25
CONECT      C25    3 C24  C3   H17
CONECT      O3     1 C8
CONECT      C9     3 N1   N2   S2
CONECT      N2     2 C10  C9
CONECT      S2     2 C9   C11
CONECT      C11    3 C10  S2   C12
CONECT      C12    3 C13  C17  C11
CONECT      C16    3 C15  C17  H18
CONECT      C14    3 C13  C15  H19
CONECT      C18    3 C10  C19  C23
CONECT      C19    3 C20  C18  H20
CONECT      CL1    1 C20
CONECT      C23    3 C22  C18  CL2
CONECT      CL2    1 C23
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C25
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C19
END   
HET    43V             54
HETNAM     43V N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-
HETNAM   2 43V [4-(ethylsulfonyl)phenyl]acetamide
FORMUL      43V    C25 H20 Cl2 N2 O3 S2

RESIDUE   43W     21
CONECT      O6     2 P    H1
CONECT      P      4 O6   O    O5   O1
CONECT      O      2 P    H2
CONECT      O5     1 P
CONECT      O1     2 P    P1
CONECT      P1     4 O1   O4   O3   O2
CONECT      O4     2 P1   H3
CONECT      O3     1 P1
CONECT      O2     2 P1   C
CONECT      C      4 O2   C1   H4   H5
CONECT      C1     4 C    C2   H6   H7
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   H8
xxCONECT      H1     1 O6
xxCONECT      H2     1 O
xxCONECT      H3     1 O4
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
END   
HET    43W             21
HETNAM     43W but-3-yn-1-yl trihydrogen diphosphate
FORMUL      43W    C4 H8 O7 P2

RESIDUE   43X     31
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  S3'  H5   H6
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 O4'  S3'  C5'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  OP3
CONECT      O3A    2 PA   H10
CONECT      O2A    1 PA
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
xxCONECT      H10    1 O3A
CONECT      OP3    2 PA   H11
xxCONECT      H11    1 OP3
END   
HET    43X             31
HETSYN     43X FTC-MP
HETNAM     43X [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1
HETNAM   2 43X ,3-oxathiolan-2-yl]methyl dihydrogen phosphate
FORMUL      43X    C8 H11 F1 N3 O6 P1 S1

RESIDUE   43Y     53
CONECT      C11    3 O11  O3   C9
CONECT      O11    1 C11
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H2   H3
CONECT      C2     4 C3   C1   O2   H4
CONECT      C1     4 C2   O3P  H5   H6
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H7
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H8   H9
CONECT      C5     4 C4   N    H10  H11
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H12  H13  H14
CONECT      C8     4 N    H15  H16  H17
CONECT      C6     4 N    H18  H19  H20
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33  H21  H22
CONECT      C33    4 C32  H23  H24  H25
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
xxCONECT      H7     1 O2P
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      C9     4 C11  C10  H1   H26
CONECT      C10    4 C9   H27  H28  H29
CONECT      H1     1 C9
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C10
END   
HET    43Y             53
HETSYN     43Y 1,2-dipropionyl-sn-glycero-3-phosphocholine
HETNAM     43Y [(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]ph
HETNAM   2 43Y osphoryl]oxy-2-propanoyloxy-propyl] propanoate
FORMUL      43Y    C14 H29 N1 O8 P1 1+

RESIDUE   43Z     34
CONECT      CL     1 CAP
CONECT      CAP    3 CL   CAN  CAO
CONECT      CAN    3 CAP  FAD  CAG
CONECT      FAD    1 CAN
CONECT      CAG    3 CAN  CAF  H1
CONECT      CAF    3 CAG  CAH  H2
CONECT      CAH    3 CAF  CAO  H3
CONECT      CAO    3 CAP  CAH  CAI
CONECT      CAI    4 CAO  NAL  H4   H5
CONECT      NAL    3 CAI  CAM  H6
CONECT      CAM    3 NAL  OAA  CAS
CONECT      OAA    1 CAM
CONECT      CAS    4 CAM  CAJ  CAK  H7
CONECT      CAJ    4 CAS  CAQ  H8   H9
CONECT      CAQ    4 CAJ  OAB  CAR  H10
CONECT      OAB    2 CAQ  H11
CONECT      CAR    4 CAQ  OAC  CAK  H12
CONECT      OAC    2 CAR  H13
CONECT      CAK    4 CAS  CAR  H14  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAF
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 NAL
CONECT      H7     1 CAS
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAQ
CONECT      H11    1 OAB
CONECT      H12    1 CAR
CONECT      H13    1 OAC
CONECT      H14    1 CAK
CONECT      H15    1 CAK
END   
HET    43Z             34
HETNAM     43Z Optactamide
FORMUL      43Z    C13 H15 Cl1 F1 N1 O3

RESIDUE   440     34
CONECT      C      3 C1   C4   H'
CONECT      C1     3 C    C9   H1
CONECT      C2     3 C3   C9   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C    C3   O
CONECT      O      2 C4   C5
CONECT      C5     4 O    C8   H51  H52
CONECT      C6     4 C7   H61  H62  H63
CONECT      C7     2 C6   C8
CONECT      C8     2 C5   C7
CONECT      C9     3 C1   C2   S
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      S      4 C9   O1   O2   C10
CONECT      C10    4 S    C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  S1  H121 H122
CONECT      S1     2 C12  H1A
CONECT      H'     1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 S1
END   
HET    440             34
HETNAM     440 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
FORMUL      440    C13 H16 O3 S2

RESIDUE   442     54
CONECT      O3     2 C8   HO3
CONECT      C8     4 O3   O2   C7   H8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   BR2  C2
CONECT      BR2    1 C3
CONECT      C2     3 C3   C1   O4
CONECT      C1     3 C6   C2   BR1
CONECT      BR1    1 C1
CONECT      O4     2 C2   C11
CONECT      C11    3 O4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  O
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O      2 C14  HO
CONECT      C17    4 C13  O1   N28  H17
CONECT      O1     2 C17  HO1
CONECT      N28    3 C17  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C35  C33  H34
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO     1 O
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    442             54
HETSYN     442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)
HETSYN   2 442 -PHENYL]-ACETIC ACID
HETNAM     442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)A
HETNAM   2 442 MINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
FORMUL      442    C23 H23 Br2 N1 O5

RESIDUE   443     58
CONECT      C4     4 C2   S5   H4   H4A
CONECT      C8     3 S5   C9   C18
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C15  C12 CL14
CONECT      C15    3 C13  C16  H15
CONECT      C17    3 C11  C16  C18
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C24    4 C23  C25  N27  H24
CONECT      C26    4 N21  C25  H26 H26A
CONECT      C28    4 N27  C29  H28 H28A
CONECT      O1     2 C2   HO1
CONECT      C2     4 C4   O1   C19  H2
CONECT      S5     4 C4   C8   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C13  C11  H12
CONECT     CL14    1 C13
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C8   C17  H18
CONECT      C19    3 C2   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C22  C26  C19
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      N27    3 C24  C28  C32
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  N31  H30 H30A
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N27  N31  O33
CONECT      O33    1 C32
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN31    1 N31
END   
HET    443             58
HETNAM     443 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydr
HETNAM   2 443 oxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-o
HETNAM   3 443 ne
FORMUL      443    C22 H26 Cl1 N3 O5 S1

RESIDUE   444     43
CONECT      O13    1 S12
CONECT      S12    4 O13  O14  C01  N15
CONECT      O14    1 S12
CONECT      C01    3 S12  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N15    3 S12  C16  C23
CONECT      C16    4 N15  C19 H161 H162
CONECT      C19    4 C16  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      C23    3 N15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  C33
CONECT      C33    4 C26  C34  O42  C38
CONECT      C34    4 C33  F36  F37  F35
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      F35    1 C34
CONECT      O42    2 C33  H42
CONECT      C38    4 C33  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H42    1 O42
END   
HET    444             43
HETNAM     444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROX
HETNAM   2 444 Y-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
FORMUL      444    C17 H12 F9 N1 O3 S1

RESIDUE   445     41
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  N2
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    445             41
HETSYN     445 N-[oxo(phenylamino)acetyl]-beta-D-glucosylamine; N-[oxo
HETSYN   2 445 (phenylamino)acetyl]-D-glucosylamine; N-[oxo(phenylamin
HETSYN   3 445 o)acetyl]-glucosylamine
HETNAM     445 N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine
FORMUL      445    C14 H18 N2 O7

RESIDUE   446     60
CONECT      C4     3 C5   C13  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C15  C3   C11
CONECT      N12    3 C13  C11  C16
CONECT      C13    3 C4   N12  O24
CONECT      C15    3 C10  C28  C32
CONECT      C17    3 C11  O18  O23
CONECT      C28    3 C15  C29  H28
CONECT      C1     3 C6   C2  BR14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C10  C2
CONECT      C11    3 C10  N12  C17
CONECT     BR14    1 C1
CONECT      C16    4 N12  C25  H16 H16A
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O23    1 C17
CONECT      O24    1 C13
CONECT      C25    3 C16  C38  C42
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C15  C31  H32
CONECT      C38    3 C25  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  N47
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C25  C41  H42
CONECT      N47    3 C40  C48 HN47
CONECT      C48    3 N47  C49  O56
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C53  H50 H50A
CONECT      C53    3 C50  O57  O58
CONECT      O56    1 C48
CONECT      O57    1 C53
CONECT      O58    2 C53 HO58
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H28    1 C28
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN47    1 N47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     HO58    1 O58
END   
HET    446             60
HETNAM     446 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoqu
HETNAM   2 446 inolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
FORMUL      446    C28 H23 Br1 N2 O6

RESIDUE   447     69
CONECT      CAT    4 CAQ  NBL HAT1 HAT2
CONECT      CAQ    4 CAT  OBA HAQ1 HAQ2
CONECT      OBA    2 CAQ  CAR
CONECT      CAR    4 OBA  CAU HAR1 HAR2
CONECT      CAU    4 CAR  NBL HAU1 HAU2
CONECT      NBL    3 CAT  CAU  CAS
CONECT      CAS    4 NBL  CAO HAS1 HAS2
CONECT      CAO    4 CAS  CAP HAO1 HAO2
CONECT      CAP    4 CAO  OBB HAP1 HAP2
CONECT      OBB    2 CAP  CBH
CONECT      CBH    3 OBB  CAM  CBG
CONECT      CAM    3 CBH  C4   HAM
CONECT      CBG    3 CBH  OAZ  CAN
CONECT      OAZ    2 CBG  CAA
CONECT      CAA    4 OAZ HAA1 HAA2 HAA3
CONECT      CAN    3 CBG  C5   HAN
CONECT      C5     3 CAN  C4   C6
CONECT      C4     3 CAM  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAY
CONECT      NAY    3 C6   CBE  HAY
CONECT      CBE    3 NAY  CAK  CAJ
CONECT      CAK    3 CBE  CAI  HAK
CONECT      CAI    3 CAK  CBD  HAI
CONECT      CAJ    3 CBE  CAH  HAJ
CONECT      CAH    3 CAJ  CBD  HAH
CONECT      CBD    3 CAI  CAH  NAX
CONECT      NAX    3 CBD  CBC  HAX
CONECT      CBC    3 NAX  OAB  CBF
CONECT      OAB    1 CBC
CONECT      CBF    3 CBC  CAF  CAG
CONECT      CAF    3 CBF  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CBF  CAE  HAG
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H2     1 C2
CONECT      HAY    1 NAY
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAX    1 NAX
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
END   
HET    447             69
HETNAM     447 N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-
HETNAM   2 447 4-yl]amino}phenyl)benzamide
FORMUL      447    C29 H31 N5 O4

RESIDUE   448     46
CONECT      F9     1 C6
CONECT      C6     3 F9   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   F10  C3
CONECT      F10    1 C2
CONECT      C5     3 C6   F8   C4
CONECT      F8     1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C11
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  N20  C15  H12
CONECT      N20    3 C12 H201 H202
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O22  N19
CONECT      O22    1 C16
CONECT      N19    3 C16  C25  C29
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 N19  C34  C28  H29
CONECT      C34    4 C29 H341 H342 H343
CONECT      C28    3 C29  N27  N41
CONECT      N27    3 C26  C28  N39
CONECT      N39    2 N27  C40
CONECT      N41    2 C28  C40
CONECT      C40    3 N39  N41  C41
CONECT      C41    4 C40  F29  F27  F28
CONECT      F29    1 C41
CONECT      F27    1 C41
CONECT      F28    1 C41
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    448             46
HETNAM     448 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1
HETNAM   2 448 ,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TR
HETNAM   3 448 IFLUOROPHENYL)BUTAN-2-AMINE
FORMUL      448    C17 H17 F6 N5 O1

RESIDUE   449     27
CONECT      CAA    4 CAB  CAE  HAA HAAA
CONECT      CAB    4 CAA  NAK  HAB HABA
CONECT      CAC    4 CAD  NAK  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAA  CAD  CAH  HAE
CONECT      CAF    4 NAK  HAF HAFA HAFB
CONECT      CAG    4 NAK  HAG HAGA HAGB
CONECT      CAH    3 CAE  OAI  OAJ
CONECT      OAI    2 CAH  HAI
CONECT      OAJ    1 CAH
CONECT      NAK    4 CAB  CAC  CAF  CAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAI    1 OAI
END   
HET    449             27
HETNAM     449 4-carboxy-1,1-dimethylpiperidin-1-ium
FORMUL      449    C8 H16 N1 O2 1+

RESIDUE   44A     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CCN
CONECT      OAL    1 CCC
CONECT      OAN    2 CCK HOAN
CONECT      OAO    2 CCL HOAO
CONECT      OBV    2 CCM  CCN
CONECT      CCC    3 OAL  CCM  O5
CONECT      CCK    4 OAN  CCL  CCM  HCK
CONECT      CCL    4 OAO  CCK  CCN  HCL
CONECT      CCM    4 OBV  CCC  CCK  HCM
CONECT      CCN    4 N9   OBV  CCL  HCN
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      O5     2 CCC  H11
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT      H11    1 O5
END   
HET    44A             31
HETNAM     44A 9-beta-D-ribofuranuronosyl-9H-purin-6-amine
FORMUL      44A    C10 H11 N5 O5

RESIDUE   44B     30
CONECT      F35    1 C34
CONECT      C34    4 F35  F37  F36  C33
CONECT      F37    1 C34
CONECT      F36    1 C34
CONECT      C33    4 C34  O42  C38  C26
CONECT      O42    2 C33  H42
CONECT      C38    4 C33  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      C26    3 C33  C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C23  H28
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  N15
CONECT      N15    3 C23  C16  H15
CONECT      C16    4 N15  C19 H161 H162
CONECT      C19    4 C16  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      H42    1 O42
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    44B             30
HETNAM     44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMIN
HETNAM   2 44B O]PHENYL}PROPAN-2-OL
FORMUL      44B    C11 H8 F9 N1 O1

RESIDUE   44C     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C13
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C6   O14  O15
CONECT      O14    2 C13  H14
CONECT      O15    1 C13
CONECT      O16    2 C10  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  C20 H181 H182
CONECT      C19    4 C20  O21 H191 H192
CONECT      C20    4 C18  C19 H201 H202
CONECT      O21    2 C19  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C25  C29  H28
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 O14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H37    1 O37
END   
HET    44C             64
HETNAM     44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-B
HETNAM   2 44C IPHENYL-4-CARBOXYLIC ACID
FORMUL      44C    C30 H27 N1 O6

RESIDUE   44D     83
CONECT      C1     3 C2   C15  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C16  HC4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   HC7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1B
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11  H11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14  H14
CONECT      C1B    4 O7   C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  C4B  O3'  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6'1 H6'2 H6'3
CONECT      O3'    2 C3B H3'O
CONECT      O4B    2 C4B  C1'
CONECT      O5B    2 C1B  C5B
CONECT      C1'    4 O4B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  H2B  H2D
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  H6B  H6D  H6E
CONECT      O4'    2 C4' H4'O
CONECT      O5'    2 C1'  C5'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H11    1 O11
CONECT      H14    1 O14
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H6'3    1 C6B
CONECT     H3'O    1 O3'
CONECT      H1'    1 C1'
CONECT      H2B    1 C2'
CONECT      H2D    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6B    1 C6'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H4'O    1 O4'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    44D             83
HETSYN     44D 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN
HETNAM     44D 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLO
HETNAM   2 44D XY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11
HETNAM   3 44D -TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NA
HETNAM   4 44D PHTHACENE-5,12-DIONE
FORMUL      44D    C32 H37 N1 O13

RESIDUE   44E     53
CONECT      O13    2 P    H1
CONECT      P      4 O13  O14  O12  O11
CONECT      O14    2 P    H2
CONECT      O12    1 P
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H3   H4
CONECT      C2     4 C1   O21  C3   H5
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23  H6   H7
CONECT      C23    4 C22  H8   H9   C4
CONECT      C3     4 C2   O31  H11  H12
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33  H13  H14
CONECT      C33    4 C32  C34  H15  H16
CONECT      C34    4 C33  C35  H17  H18
CONECT      C35    4 C34  C36  H19  H20
CONECT      C36    4 C35  H21  H22  H23
xxCONECT      H1     1 O13
xxCONECT      H2     1 O14
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      C4     4 C23  C5   H10  H24
CONECT      C5     4 C4   C6   H25  H26
CONECT      C6     4 C5   H27  H28  H29
CONECT      H10    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C5
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H28    1 C6
CONECT      H29    1 C6
END   
HET    44E             53
HETNAM     44E (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
FORMUL      44E    C15 H29 O8 P1

RESIDUE   44F     43
CONECT      CAA    4 OAQ  H1   H2   H3
CONECT      OAQ    2 CAA  CAW
CONECT      CAW    3 OAQ  CAI  CAH
CONECT      CAI    3 CAW  CAU  H4
CONECT      CAH    3 CAW  CAT  H5
CONECT      CAT    3 CAH  CLC  CAG
CONECT      CLC    1 CAT
CONECT      CAG    3 CAT  CAU  H6
CONECT      CAU    3 CAI  CAG  CAM
CONECT      CAM    4 CAU  NAN  H7   H8
CONECT      NAN    3 CAM  CAK  H9
CONECT      CAK    4 NAN  CAJ  H11  H12
CONECT      CAJ    4 CAK  CAL  H13  H14
CONECT      CAL    4 CAJ  NAO  H15  H16
CONECT      NAO    3 CAL  CAS  H17
CONECT      CAS    3 NAO  OAB  NAP
CONECT      OAB    1 CAS
CONECT      NAP    3 CAS  CAV  H18
CONECT      CAV    3 NAP  CAE  CAF
CONECT      CAE    3 CAV  CAD  H19
CONECT      CAD    3 CAE  SAR  H20
CONECT      SAR    2 CAD  CAF
CONECT      CAF    3 CAV  SAR  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 NAN
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 NAO
CONECT      H18    1 NAP
CONECT      H19    1 CAE
CONECT      H20    1 CAD
CONECT      H21    1 CAF
END   
HET    44F             43
HETNAM     44F 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophe
HETNAM   2 44F n-3-ylurea
FORMUL      44F    C16 H20 Cl1 N3 O2 S1

RESIDUE   44G     64
CONECT      C32    4 C31  H1   H2   C3
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C10  H4
CONECT      C1     4 C2   O3P  H5   H6
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H7
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H8   H9
CONECT      C5     4 C4   O5   C6   H10
CONECT      O5     2 C5   H11
CONECT      C6     4 C5   O6   H12  H13
CONECT      O6     2 C6   H14
CONECT      C10    4 C2   O1   H15  H16
CONECT      O1     2 C10  C12
CONECT      C12    3 O1   C13  O3
CONECT      C13    4 C12  H17  H18  C11
CONECT      O3     1 C12
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
xxCONECT      H7     1 O2P
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 O5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 O6
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      C3     4 C32  C7   H3   H19
CONECT      C7     4 C3   C8   H20  H21
CONECT      C8     4 C7   C9   H22  H23
CONECT      C9     4 C8   H24  H25  H26
CONECT      C11    4 C13  C14  H27  H28
CONECT      C14    4 C11  C15  H29  H30
CONECT      C15    4 C14  C16  H31  H32
CONECT      C16    4 C15  H33  H34  H35
CONECT      H3     1 C3
CONECT      H19    1 C3
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C16
END   
HET    44G             64
HETNAM     44G (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)ph
HETNAM   2 44G osphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
FORMUL      44G    C18 H35 O10 P1

RESIDUE   44H     31
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2P  O1
CONECT      O1P    2 P    H2
CONECT      O2P    1 P
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H3   H4
CONECT      C2     4 C1   O2   C3   H5
CONECT      O2     2 C2   H6
CONECT      C3     4 C2   O3   C4   H7
CONECT      O3     2 C3   H8
CONECT      C4     4 C3   O4   C5   H9
CONECT      O4     2 C4   H10
CONECT      C5     4 C4   C6   O5   H11
CONECT      C6     4 C5   O6   H12  H13
CONECT      O6     2 C6   H14
CONECT      O5     2 C5   H15
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O1P
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 O2
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 O6
CONECT      H15    1 O5
END   
HET    44H             31
HETSYN     44H 1-O-phosphono-D-mannitol
HETNAM     44H D-Mannitol-1-phosphate
FORMUL      44H    C6 H15 O9 P1

RESIDUE   44I     74
CONECT      C01    4 N05  H1   H2   H3
CONECT      N05    3 C01  C07  H4
CONECT      C07    4 N05  C10  H6   H7
CONECT      C10    4 C07  N13  H8   H9
CONECT      N13    3 C10  C14  C24
CONECT      C14    4 N13  C17  H11  H12
CONECT      C17    4 C14  C19  C31  H13
CONECT      C19    4 C17  C22  H14  H15
CONECT      C22    4 C19  C24  C27  H16
CONECT      C24    4 N13  C22  H17  H18
CONECT      C27    4 C22  N30  H19  H20
CONECT      N30    3 C27  C31  C34
CONECT      C31    4 C17  N30  H21  H22
CONECT      C34    3 N30  O35  C36
CONECT      O35    1 C34
CONECT      C36    4 C34  C38  N42  H23
CONECT      C38    4 C36  H24  H25  H26
CONECT      N42    3 C36  C43  C73
CONECT      C43    4 N42  C46  H27  H28
CONECT      C46    4 C43  C49  H29  H30
CONECT      C49    4 C46  N51  C73  H31
CONECT      N51    3 C49  S53  H32
CONECT      S53    4 N51  O54  O55  C56
CONECT      O54    1 S53
CONECT      O55    1 S53
CONECT      C56    3 S53  C57  C71
CONECT      C57    3 C56  C59  H33
CONECT      C59    3 C57  C61  H34
CONECT      C61    3 C59  C62  C70
CONECT      C62    3 C61  C64  H35
CONECT      C64    3 C62  CL   C66
CONECT      CL     1 C64
CONECT      C66    3 C64  C68  H36
CONECT      C68    3 C66  C70  H37
CONECT      C70    3 C61  C68  C71
CONECT      C71    3 C56  C70  H38
CONECT      C73    3 N42  C49  O74
CONECT      O74    1 C73
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N05
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C36
CONECT      H24    1 C38
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C43
CONECT      H28    1 C43
CONECT      H29    1 C46
CONECT      H30    1 C46
CONECT      H31    1 C49
CONECT      H32    1 N51
CONECT      H33    1 C57
CONECT      H34    1 C59
CONECT      H35    1 C62
CONECT      H36    1 C66
CONECT      H37    1 C68
CONECT      H38    1 C71
END   
HET    44I             74
HETSYN     44I GTC000441
HETNAM     44I 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)e
HETNAM   2 44I thyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl
HETNAM   3 44I ]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide
FORMUL      44I    C27 H36 Cl1 N5 O4 S1

RESIDUE   44J     69
CONECT      CAO    4 CBF  SAY  H1   H2
CONECT      CBA    3 NAU  OAC  NAT
CONECT      CBF    4 CAO  CBI  NAT  H3
CONECT      CBE    4 CAX  CAL  CAN  H4
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      CAM    4 CAL  OAM  CBG  H5
CONECT      CAK    4 CBH  CAI  H6   H7
CONECT      CAX    4 CBE  CBG  H8   H9
CONECT      CAL    4 CBE  CAM  OAL  H10
CONECT      CAN    4 CBE  NAW  H11  H12
CONECT      CBI    4 CBF  NAU  CBH  H13
CONECT      NAU    3 CBA  CBI  H14
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H15
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CAK  CBI  SAY  H16
CONECT      CAI    4 CAK  CAH  H17  H18
CONECT      CAH    4 CAI  CAJ  H19  H20
CONECT      CAJ    4 CAZ  CAH  H21  H22
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H23
CONECT      SBK    4 NAV  OAD  OAE  NAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      NAW    3 CAN  SBK  H24
CONECT      OAL    2 CAL  H25
CONECT      OAM    2 CAM  H26
CONECT      CBG    4 CAM  CAX  N9   H27
CONECT      N9     3 CBG  C8   C4
CONECT      C8     3 N9   N7   H28
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H29
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H30  H31
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CBF
CONECT      H4     1 CBE
CONECT      H5     1 CAM
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CBI
CONECT      H14    1 NAU
CONECT      H15    1 NAT
CONECT      H16    1 CBH
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAH
CONECT      H20    1 CAH
CONECT      H21    1 CAJ
CONECT      H22    1 CAJ
CONECT      H23    1 NAV
CONECT      H24    1 NAW
CONECT      H25    1 OAL
CONECT      H26    1 OAM
CONECT      H27    1 CBG
CONECT      H28    1 C8
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
END   
HET    44J             69
HETNAM     44J N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydr
HETNAM   2 44J oxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxoh
HETNAM   3 44J exahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
FORMUL      44J    C21 H31 N9 O6 S2

RESIDUE   44K     67
CONECT      CBI    4 NAU  CBF  CBH  H1
CONECT      NAU    3 CBI  CBA  H2
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H3
CONECT      CBF    4 CBI  NAT  CAO  H4
CONECT      CAO    4 CBF  SAY  H5   H6
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H7
CONECT      CAK    4 CBH  CAI  H8   H9
CONECT      CAI    4 CAK  CAH  H10  H11
CONECT      CAH    4 CAI  CAJ  H12  H13
CONECT      CAJ    4 CAH  CAZ  H14  H15
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H16
CONECT      SBK    4 NAV  OAD  OAE  NAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      NAW    3 SBK  CAN  H17
CONECT      CAN    4 NAW  CBE  H18  H19
CONECT      CBE    4 CAN  CAX  CAL  H20
CONECT      CAX    4 CBE  CBG  H21  H22
CONECT      CAL    4 CBE  CAM  H23  H24
CONECT      CAM    4 CAL  CBG  H25  H26
CONECT      CBG    4 CAX  CAM  N9   H27
CONECT      N9     3 CBG  C8   C4
CONECT      C8     3 N9   N7   H28
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H29
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H30  H31
CONECT      H1     1 CBI
CONECT      H2     1 NAU
CONECT      H3     1 NAT
CONECT      H4     1 CBF
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CBH
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAV
CONECT      H17    1 NAW
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CBE
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 CBG
CONECT      H28    1 C8
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
END   
HET    44K             67
HETNAM     44K N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methy
HETNAM   2 44K l}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3
HETNAM   3 44K ,4-d]imidazol-4-yl]pentanamide
FORMUL      44K    C21 H31 N9 O4 S2

RESIDUE   44L     66
CONECT      C4     3 C5   N9   N3
CONECT      N6     3 C6   H1   H2
CONECT      C5     3 C4   N7   C6
CONECT      N9     3 C4   C8   CBG
CONECT      C8     3 N9   N7   H3
CONECT      CBI    4 NAU  CBF  CBH  H4
CONECT      NAU    3 CBI  CBA  H5
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H6
CONECT      CBF    4 CBI  NAT  CAO  H7
CONECT      CAO    4 CBF  SAY  H8   H9
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H10
CONECT      CAK    4 CBH  CAI  H11  H12
CONECT      CAI    4 CAK  CAH  H13  H14
CONECT      CAH    4 CAI  CAJ  H15  H16
CONECT      CAJ    4 CAH  CAZ  H17  H18
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H19
CONECT      SBK    4 NAV  OAD  OAE  NAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      NAW    3 SBK  CAN  H20
CONECT      CAN    4 NAW  CBE  H21  H22
CONECT      CBE    4 CAN  OAX  CAL  H23
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  OAL  CAM  H24
CONECT      OAL    2 CAL  H25
CONECT      CAM    4 CAL  CBG  F1   H26
CONECT      CBG    4 N9   OAX  CAM  H27
CONECT      N7     2 C5   C8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H28
CONECT      N1     2 C2   C6
CONECT      C6     3 N6   C5   N1
CONECT      F1     1 CAM
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H3     1 C8
CONECT      H4     1 CBI
CONECT      H5     1 NAU
CONECT      H6     1 NAT
CONECT      H7     1 CBF
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CBH
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H19    1 NAV
CONECT      H20    1 NAW
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CBE
CONECT      H24    1 CAL
CONECT      H25    1 OAL
CONECT      H26    1 CAM
CONECT      H27    1 CBG
CONECT      H28    1 C2
END   
HET    44L             66
HETNAM     44L 2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexa
HETNAM   2 44L hydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl
HETNAM   3 44L )amino]adenosine
FORMUL      44L    C20 H28 F1 N9 O6 S2

RESIDUE   44M     68
CONECT      N2     1 N5
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N1   N6
CONECT      CBI    4 NAU  CBF  CBH  H2
CONECT      NAU    3 CBI  CBA  H3
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H4
CONECT      CBF    4 CBI  NAT  CAO  H5
CONECT      CAO    4 CBF  SAY  H6   H7
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H8
CONECT      CAK    4 CBH  CAI  H9   H10
CONECT      CAI    4 CAK  CAH  H11  H12
CONECT      CAH    4 CAI  CAJ  H13  H14
CONECT      CAJ    4 CAH  CAZ  H15  H16
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H17
CONECT      SBK    4 NAV  OAD  OAE  NAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      NAW    3 SBK  CAN  H18
CONECT      CAN    4 NAW  CBE  H19  H20
CONECT      CBE    4 CAN  OAX  CAL  H21
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  OAL  CAM  H22
CONECT      OAL    2 CAL  H23
CONECT      CAM    4 CAL  CBG  N8Q  H24
CONECT      CBG    4 OAX  CAM  N9   H25
CONECT      N9     3 C4   CBG  C8
CONECT      C8     3 N9   N7   H26
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   C6   N7
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H27
CONECT      N1     2 C6   C2
CONECT      N6     3 C6   H28  H29
CONECT      N5     2 N2   N8Q
CONECT      N8Q    2 CAM  N5
CONECT      H2     1 CBI
CONECT      H3     1 NAU
CONECT      H4     1 NAT
CONECT      H5     1 CBF
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CBH
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 NAV
CONECT      H18    1 NAW
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CBE
CONECT      H22    1 CAL
CONECT      H23    1 OAL
CONECT      H24    1 CAM
CONECT      H25    1 CBG
CONECT      H26    1 C8
CONECT      H27    1 C2
CONECT      H28    1 N6
CONECT      H29    1 N6
END   
HET    44M             68
HETNAM     44M 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexah
HETNAM   2 44M ydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)
HETNAM   3 44M amino]adenosine
FORMUL      44M    C20 H28 N12 O6 S2

RESIDUE   44N     69
CONECT      C2     3 N3   N1   H1
CONECT      C5     3 C4   C6   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      C8     3 N9   N7   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      CBI    4 NAU  CBF  CBH  H3
CONECT      NAU    3 CBI  CBA  H4
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H5
CONECT      CBF    4 CBI  NAT  CAO  H6
CONECT      CAO    4 CBF  SAY  H7   H8
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H9
CONECT      CAK    4 CBH  CAI  H10  H11
CONECT      CAI    4 CAK  CAH  H12  H13
CONECT      CAH    4 CAI  CAJ  H14  H15
CONECT      CAJ    4 CAH  CAZ  H16  H17
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H18
CONECT      SBK    4 NAV  OAD  OAE  OAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      OAW    2 SBK  CAN
CONECT      CAN    4 OAW  CBE  H19  H20
CONECT      CBE    4 CAN  OAX  CAL  H21
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  OAL  CAM  H22
CONECT      OAL    2 CAL  H23
CONECT      CAM    4 CAL  OAM  C8Q  CBG
CONECT      OAM    2 CAM  H24
CONECT      C8Q    4 CAM  H25  H26  H27
CONECT      CBG    4 OAX  CAM  N9   H28
CONECT      N9     3 C4   C8   CBG
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 CBI
CONECT      H4     1 NAU
CONECT      H5     1 NAT
CONECT      H6     1 CBF
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CBH
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 NAV
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CBE
CONECT      H22    1 CAL
CONECT      H23    1 OAL
CONECT      H24    1 OAM
CONECT      H25    1 C8Q
CONECT      H26    1 C8Q
CONECT      H27    1 C8Q
CONECT      H28    1 CBG
CONECT      H29    1 N6
CONECT      H30    1 N6
END   
HET    44N             69
HETNAM     44N 2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-th
HETNAM   2 44N ieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
FORMUL      44N    C21 H30 N8 O8 S2

RESIDUE   44O     66
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBI    4 NAU  CBF  CBH  H2
CONECT      NAU    3 CBI  CBA  H3
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H4
CONECT      CBF    4 CBI  NAT  CAO  H5
CONECT      CAO    4 CBF  SAY  H6   H7
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H8
CONECT      CAK    4 CBH  CAI  H9   H10
CONECT      CAI    4 CAK  CAH  H11  H12
CONECT      CAH    4 CAI  CAJ  H13  H14
CONECT      CAJ    4 CAH  CAZ  H15  H16
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H17
CONECT      SBK    4 NAV  OAD  OAE  OAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      OAW    2 SBK  CAN
CONECT      CAN    4 OAW  CBE  H18  H19
CONECT      CBE    4 CAN  OAX  CAL  H20
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  NAS  H21  H22
CONECT      NAS    3 CAL  CAM  H23
CONECT      CAM    4 NAS  CBG  H25  H26
CONECT      CBG    4 OAX  CAM  N9   H27
CONECT      N9     3 C4   C8   CBG
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H28
CONECT      N6     3 C6   H29  H30
CONECT      H1     1 C8
CONECT      H2     1 CBI
CONECT      H3     1 NAU
CONECT      H4     1 NAT
CONECT      H5     1 CBF
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CBH
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 NAV
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CBE
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 NAS
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 CBG
CONECT      H28    1 C2
CONECT      H29    1 N6
CONECT      H30    1 N6
END   
HET    44O             66
HETNAM     44O [(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl
HETNAM   2 44O  {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidaz
HETNAM   3 44O ol-4-yl]pentanoyl}sulfamate
FORMUL      44O    C20 H29 N9 O6 S2

RESIDUE   44P     41
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN3    1 N3
END   
HET    44P             41
HETNAM     44P 5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
FORMUL      44P    C10 H16 N2 O11 P2

RESIDUE   44Q     66
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   N7   C6
CONECT      N6     3 C6   H2   H3
CONECT      C8     3 N9   N7   H4
CONECT      CBI    4 NAU  CBF  CBH  H5
CONECT      NAU    3 CBI  CBA  H6
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H7
CONECT      CBF    4 CBI  NAT  CAO  H8
CONECT      CAO    4 CBF  SAY  H9   H10
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H11
CONECT      CAK    4 CBH  CAI  H12  H13
CONECT      CAI    4 CAK  CAH  H14  H15
CONECT      CAH    4 CAI  CAJ  H16  H17
CONECT      CAJ    4 CAH  CAZ  H18  H19
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H20
CONECT      SBK    4 NAV  OAD  OAE  NAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      NAW    3 SBK  CAN  H21
CONECT      CAN    4 NAW  CBE  H22  H23
CONECT      CBE    4 CAN  OAX  CAL  H24
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  CAM  H25  H26
CONECT      CAM    4 CAL  CBG  O1   H27
CONECT      CBG    4 OAX  CAM  N9   H28
CONECT      N9     3 C4   C8   CBG
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N6   N1
CONECT      O1     2 CAM  H29
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C8
CONECT      H5     1 CBI
CONECT      H6     1 NAU
CONECT      H7     1 NAT
CONECT      H8     1 CBF
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CBH
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 NAV
CONECT      H21    1 NAW
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CBE
CONECT      H25    1 CAL
CONECT      H26    1 CAL
CONECT      H27    1 CAM
CONECT      H28    1 CBG
CONECT      H29    1 O1
END   
HET    44Q             66
HETNAM     44Q 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-t
HETNAM   2 44Q hieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]ade
HETNAM   3 44Q nosine
FORMUL      44Q    C20 H29 N9 O6 S2

RESIDUE   44R     61
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C8     3 N9   N7   H2
CONECT      CBI    4 NAU  CBF  CBH  H3
CONECT      NAU    3 CBI  CBA  H4
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H5
CONECT      CBF    4 CBI  NAT  CAO  H6
CONECT      CAO    4 CBF  SAY  H7   H8
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H9
CONECT      CAK    4 CBH  CAI  H10  H11
CONECT      CAI    4 CAK  CAH  H12  H13
CONECT      CAH    4 CAI  CAJ  H14  H15
CONECT      CAJ    4 CAH  CAZ  H16  H17
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H18
CONECT      SBK    4 NAV  OAD  OAE  NAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      NAW    3 SBK  CAN  H19
CONECT      CAN    4 NAW  CBE  H20  H21
CONECT      CBE    4 CAN  OAX  H22  H23
CONECT      OAX    2 CBE  CBG
CONECT      CBG    4 OAX  N9   H24  H25
CONECT      N9     3 C4   C8   CBG
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H26  H27
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 CBI
CONECT      H4     1 NAU
CONECT      H5     1 NAT
CONECT      H6     1 CBF
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CBH
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 NAV
CONECT      H19    1 NAW
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CBE
CONECT      H23    1 CBE
CONECT      H24    1 CBG
CONECT      H25    1 CBG
CONECT      H26    1 N6
CONECT      H27    1 N6
END   
HET    44R             61
HETNAM     44R N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-
HETNAM   2 44R 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol
HETNAM   3 44R -4-yl]pentanamide
FORMUL      44R    C18 H27 N9 O5 S2

RESIDUE   44S     28
CONECT      O1P    2 P    H1A
CONECT      P      4 O1P  O3P  O2P  O6
CONECT      O3P    1 P
CONECT      O2P    2 P    H2A
CONECT      O6     2 P    C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H2   H11
CONECT      O4     2 C4   C1
CONECT      C1     4 C2   O4   O1   H1
CONECT      O1     2 C1   HO1
xxCONECT      H1A    1 O1P
xxCONECT      H2A    1 O2P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H11    1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    44S             28
HETSYN     44S tagatose-6-phosphate, bound form; 2-deoxy-6-O-phosphono
HETSYN   2 44S -beta-D-lyxo-hexose; 2-deoxy-6-O-phosphono-D-lyxo-hexos
HETSYN   3 44S e; 2-deoxy-6-O-phosphono-lyxo-hexose
HETNAM     44S 2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose
FORMUL      44S    C6 H13 O8 P1

RESIDUE   44T     65
CONECT      N1     3 C7   C8   H1
CONECT      C7     4 N1   C6   H3   H4
CONECT      C8     4 N1   C9   H5   H6
CONECT      N2     3 C14  C20  C17
CONECT      C9     4 C8   C10  H7   H8
CONECT      O1     2 C15  H9
CONECT      C1     4 C2   C    H10  H11
CONECT      C5     3 C6   N    H12
CONECT      C6     3 C7   C5   C2
CONECT      N3     2 C20  C21
CONECT      C4     3 C3   N    H13
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C1   C6   C3
CONECT      N4     2 C21  C22
CONECT      O2     2 C16  H15
CONECT      C16    4 O2   C15  C13  H16
CONECT      C15    4 O1   C16  C14  H17
CONECT      C14    4 N2   C15  O    H18
CONECT      C20    3 N2   N3   C19
CONECT      C21    3 N3   N4   H19
CONECT      C22    3 N4   N5   C19
CONECT      N5     3 C22  H20  H21
CONECT      C19    3 C20  C22  C18
CONECT      C18    3 C19  C17  H22
CONECT      C17    3 N2   C18  H23
CONECT      O      2 C14  C13
CONECT      C13    4 C16  O    C12  H24
CONECT      C12    4 C13  S    H25  H26
CONECT      S      2 C12  C11
CONECT      C11    4 S    C10  H27  H28
CONECT      C10    4 C9   C11  H29  H30
CONECT      C      4 C1   H31  H32  H33
CONECT      N      2 C5   C4
CONECT      H1     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 O2
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C21
CONECT      H20    1 N5
CONECT      H21    1 N5
CONECT      H22    1 C18
CONECT      H23    1 C17
CONECT      H24    1 C13
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H29    1 C10
CONECT      H30    1 C10
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    44T             65
HETNAM     44T 7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-
HETNAM   2 44T thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4
HETNAM   3 44T -amine
FORMUL      44T    C23 H32 N6 O3 S1

RESIDUE   44U     57
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C7     4 C9   C5   N12  H7
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      C13    3 C15  N12  O14
CONECT      C15    4 C13  C17  N30  H15
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C17  C25  C29
CONECT      C27    3 C26  C28  H27
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C7   N4   O6
CONECT      O6     1 C5
CONECT      N12    3 C7   C11  C13
CONECT      O14    1 C13
CONECT      C17    4 C15  C24  C18  H17
CONECT      C18    3 C19  C17  C23
CONECT      C23    3 C22  C18  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N30    3 C15 HN30 HN3A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    44U             57
HETNAM     44U beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
FORMUL      44U    C23 H29 N3 O2

RESIDUE   44V     24
CONECT      C13    4 C02  H1   H2   H3
CONECT      C01    4 C02  N06  H4   H5
CONECT      C02    4 C13  C01  N03  H6
CONECT      N03    3 C02  C04  H7
CONECT      C04    3 N03  C05  C10
CONECT      C05    3 C04  N06  N07
CONECT      N06    3 C01  C05  H8
CONECT      N07    2 C05  C08
CONECT      C08    3 N07  N09  N12
CONECT      N09    3 C08  C10  H9
CONECT      C10    3 C04  N09  O11
CONECT      O11    1 C10
CONECT      N12    3 C08  H10  H11
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 N03
CONECT      H8     1 N06
CONECT      H9     1 N09
CONECT      H10    1 N12
CONECT      H11    1 N12
END   
HET    44V             24
HETNAM     44V (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-
HETNAM   2 44V one
FORMUL      44V    C7 H11 N5 O1

RESIDUE   44W     22
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N23
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  C20
CONECT      N05    3 C04  C06  H3
CONECT      C06    4 N05  C07  H4   H5
CONECT      C07    3 C06  C08  N19
CONECT      C08    4 C07  H6   H7   H8
CONECT      N19    2 C07  C20
CONECT      C20    3 C04  N19  C21
CONECT      C21    3 C20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C02  C21  H9
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 N23
END   
HET    44W             22
HETNAM     44W 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
FORMUL      44W    C7 H9 N5 O1

RESIDUE   44X     55
CONECT      C21    4 C19  H1   H2   H3
CONECT      C19    3 C21  C20  N5
CONECT      C20    3 C19  C18  H4
CONECT      N5     2 C19  O1
CONECT      O1     2 N5   C18
CONECT      C18    3 C20  O1   C15
CONECT      C15    3 C18  C16  C14
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  F1   C13
CONECT      F1     1 C17
CONECT      C14    3 C15  N2   H6
CONECT      N2     3 C14  C13  C11
CONECT      C13    3 C17  N2   N3
CONECT      N3     2 C13  N4
CONECT      N4     2 N3   C11
CONECT      C11    3 N2   N4   C10
CONECT      C10    4 C11  C12  C7   H7
CONECT      C12    4 C10  H8   H9   H10
CONECT      C7     3 C10  C6   C8
CONECT      C6     3 C7   C4   H11
CONECT      C4     3 C6   C3   C5
CONECT      C3     3 C4   C2   H12
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C5   H14
CONECT      C5     3 C4   C9   N1
CONECT      N1     2 C5   C1
CONECT      C1     3 N1   C2   H15
CONECT      C2     3 C3   C1   O2
CONECT      O2     2 C2   C22
CONECT      C22    4 O2   C23  H16  H17
CONECT      C23    4 C22  O3   H18  H19
CONECT      O3     2 C23  C24
CONECT      C24    4 O3   H20  H21  H22
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C20
CONECT      H5     1 C16
CONECT      H6     1 C14
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C6
CONECT      H12    1 C3
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C1
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
END   
HET    44X             55
HETNAM     44X 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]
HETNAM   2 44X triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)q
HETNAM   3 44X uinoline
FORMUL      44X    C24 H22 F1 N5 O3

RESIDUE   44Z     74
CONECT      N      2 C6   C7
CONECT      C1     3 O1   N1   C4
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N2   H32  H31
CONECT      N2     3 C3   C4   C5
CONECT      C4     4 C1   N2   H42  H41
CONECT      C5     3 N2   O5   N3
CONECT      O5     1 C5
CONECT      N3     3 C5   C6   C8
CONECT      C6     3 N    N3   CG3
CONECT      C7     4 N    C8   CG2  H7
CONECT      C8     4 N3   C7   CG1  H8
CONECT      CG1    3 C8   CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CL   CE2
CONECT      CL     1 CZ1
CONECT      CE2    3 CZ1  CD2  HE2
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CG2    3 C7   CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CE4    3 CZ2  O4   CD4
CONECT      O4     2 CE4  CM4
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CG3    3 C6   CD5  CD6
CONECT      CD5    3 CG3  CE5  HD5
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CZ3    3 CE5  CE6  O3
CONECT      CE6    3 CZ3  CD6  HE6
CONECT      CD6    3 CG3  CE6  O6
CONECT      O6     2 CD6  C9
CONECT      C9     4 O6   CM2  CM3  H9
CONECT      CM2    4 C9  HM23 HM21 HM22
CONECT      CM3    4 C9  HM33 HM32 HM31
CONECT      O3     2 CZ3  CM1
CONECT      CM1    4 O3  HM12 HM13 HM11
CONECT      CM4    4 O4  HM43 HM42 HM41
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
CONECT      H9     1 C9
CONECT     HM23    1 CM2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM33    1 CM3
CONECT     HM32    1 CM3
CONECT     HM31    1 CM3
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM11    1 CM1
CONECT     HM43    1 CM4
CONECT     HM42    1 CM4
CONECT     HM41    1 CM4
END   
HET    44Z             74
HETNAM     44Z 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4
HETNAM   2 44Z -methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1
HETNAM   3 44Z -yl]carbonyl]piperazin-2-one
FORMUL      44Z    C31 H33 Cl1 N4 O5

RESIDUE   450     78
CONECT      C1     4 O1   N2   N7   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      N7     3 C1   C6   C7
CONECT      C7     4 N7   C70 H71A  H72
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C28    3 C23  N29  C29
CONECT      N29    3 C28 HN21 HN22
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  N79  C77
CONECT      N79    3 C72 HN71 HN72
CONECT      C77    3 C72  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN21    1 N29
CONECT     HN22    1 N29
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT     HN71    1 N79
CONECT     HN72    1 N79
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    450             78
HETSYN     450 DMP450
HETNAM     450 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 450 S(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENY
HETNAM   3 450 LMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      450    C33 H38 N4 O3

RESIDUE   451     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O22
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C23
CONECT      C15    3 C14  O16  C26
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  O19  H18 H18A
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      O22    2 C4   C21
CONECT      C23    3 C14  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C15  C25  H26
CONECT      N27    3 C2   C28 HN27
CONECT      C28    3 N27  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C28  H30 H30A H30B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    451             57
HETSYN     451 N-(Dibenzo-18-crown-6-ether)-acetamide
HETNAM     451 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,
HETNAM   2 451 13,16]hexaoxacyclooctadecin-2-yl)acetamide
FORMUL      451    C22 H27 N1 O7

RESIDUE   452     39
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   O1   C3
CONECT      O1     1 C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N1
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O3   O4
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      CL1    1 C6
CONECT      F1     1 C5
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO3    1 O3
END   
HET    452             39
HETNAM     452 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BE
HETNAM   2 452 NZOIC ACID
FORMUL      452    C17 H14 Cl1 F1 N2 O4

RESIDUE   453     59
CONECT      OBC    1 CBB
CONECT      CBB    3 OBC  NBD  CAY
CONECT      NBD    3 CBB  CBE  H1
CONECT      CBE    4 NBD  CBF  H2   H3
CONECT      CBF    3 CBE  CBK  NBG
CONECT      CBK    3 CBF  CBJ  H4
CONECT      CBJ    3 CBK  CBI  H5
CONECT      CBI    3 CBJ  CBH  H6
CONECT      CBH    3 CBI  NBG  H7
CONECT      NBG    2 CBF  CBH
CONECT      CAY    3 CBB  CAZ  CAX
CONECT      CAZ    3 CAY  CAU  H8
CONECT      CAX    3 CAY  FBA  CAW
CONECT      FBA    1 CAX
CONECT      CAW    3 CAX  CAV  H9
CONECT      CAV    3 CAW  CAU  H10
CONECT      CAU    3 CAZ  CAV  CAN
CONECT      CAN    4 CAU  NAO  CAM  H11
CONECT      NAO    3 CAN  CAP  H12
CONECT      CAP    3 NAO  OAT  NAQ
CONECT      OAT    1 CAP
CONECT      NAQ    3 CAP  CAR  H13
CONECT      CAR    3 NAQ  CAS  CAM
CONECT      CAS    4 CAR  H14  H15  H16
CONECT      CAM    3 CAN  CAR  CAK
CONECT      CAK    3 CAM  OAL  NAJ
CONECT      OAL    1 CAK
CONECT      NAJ    3 CAK  CAG  H17
CONECT      CAG    3 NAJ  CAF  CAH
CONECT      CAF    3 CAG  CAD  H18
CONECT      CAH    3 CAG  CAI  H19
CONECT      CAI    3 CAH  CAE  H20
CONECT      CAE    3 CAI  CAD  NAA
CONECT      CAD    3 CAF  CAE  CAC
CONECT      NAA    3 CAE  NAB  H21
CONECT      NAB    2 NAA  CAC
CONECT      CAC    3 CAD  NAB  H22
CONECT      H1     1 NBD
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBK
CONECT      H5     1 CBJ
CONECT      H6     1 CBI
CONECT      H7     1 CBH
CONECT      H8     1 CAZ
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAN
CONECT      H12    1 NAO
CONECT      H13    1 NAQ
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 NAJ
CONECT      H18    1 CAF
CONECT      H19    1 CAH
CONECT      H20    1 CAI
CONECT      H21    1 NAA
CONECT      H22    1 CAC
END   
HET    453             59
HETNAM     453 (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]pheny
HETNAM   2 453 l}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydr
HETNAM   3 453 opyrimidine-5-carboxamide
FORMUL      453    C26 H22 F1 N7 O3

RESIDUE   454     40
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C8   C9
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C11  C12
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C7   C12
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 C12  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N3   C4   C8   C13
CONECT      C8     3 N1   N2   C7
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C12    3 N2   N3   N4
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    454             40
HETNAM     454 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-
HETNAM   2 454 6-amine
FORMUL      454    C18 H18 N4

RESIDUE   455     57
CONECT      S1     4 N4   O17  O18  N29
CONECT      C2     4 C3   C5   C9   H2
CONECT      C3     4 C2   C7   C8   H3
CONECT      N4     3 S1   C8   C9
CONECT      C5     3 C2   N12  O20
CONECT      N6     3 C10  C11  C19
CONECT      C7     3 C3   N14  O21
CONECT      C8     4 C3   N4  H81C H82C
CONECT      C9     4 C2   N4  H91C H92C
CONECT      C10    3 N6   C22  O23
CONECT      C11    3 N6   C13  C24
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C28  H14
CONECT      C15    3 N12  C16  C25
CONECT      C16    3 C13  C15  F30
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      C19    3 N6   C26  H19
CONECT      O20    1 C5
CONECT      O21    1 C7
CONECT      C22    3 C10  C27  H22
CONECT      O23    1 C10
CONECT      C24    3 C11  C25  H24
CONECT      C25    3 C15  C24  H25
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N14  C33  C34
CONECT      N29    3 S1  H291 H292
CONECT      F30    1 C16
CONECT      C31    3 CL   C35  C36
CONECT      CL     1 C31
CONECT      C33    3 C28  C36  H33
CONECT      C34    3 C28  C35  H34
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C31  C33  H36
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    455             57
HETNAM     455 (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3
HETNAM   2 455 -[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYR
HETNAM   3 455 IDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      455    C23 H21 Cl1 F1 N5 O5 S1

RESIDUE   456     36
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C13  N6
CONECT      C8     3 C7   C10  S9
CONECT      C10    4 C8   N11  H4   H5
CONECT      C12    4 C13  N11  H6   H7
CONECT      C13    4 C7   C12  H8   H9
CONECT      C17    3 C18  N16  H10
CONECT      C18    3 C17  N19  O20
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H11
CONECT      C5     3 N4   N6   S9
CONECT      N6     2 C7   C5
CONECT      S9     2 C8   C5
CONECT      N11    3 C10  C12  C14
CONECT      C14    3 N11  C15  N19
CONECT      C15    3 C14  N16  H12
CONECT      N16    2 C17  C15
CONECT      N19    2 C18  C14
CONECT      O20    2 C18  C21
CONECT      C21    4 O20  H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C17
CONECT      H11    1 N4
CONECT      H12    1 C15
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
END   
HET    456             36
HETNAM     456 N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thi
HETNAM   2 456 azolo[5,4-c]pyridin-2-yl]acetamide
FORMUL      456    C13 H15 N5 O2 S1

RESIDUE   458     39
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAJ    4 CAK  CAO  CAI  HAJ
CONECT      CAO    3 CAJ  CAR  CAQ
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      CAQ    3 CAO  CAP  HAQ
CONECT      CAP    4 CAQ  CAL HAP1 HAP2
CONECT      CAL    4 CAK  CAP  CAT  CAM
CONECT      CAT    4 CAL  OAU HAT1 HAT2
CONECT      OAU    2 CAT  HAU
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAU    1 OAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    458             39
HETNAM     458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3
HETNAM   2 458 .3.1]NON-7-EN-2-YL]PHENOL
FORMUL      458    C16 H20 O3

RESIDUE   459     44
CONECT      CAT    4 CAK HAT1 HAT2 HAT3
CONECT      CAK    4 CAT  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  CAN  CAI  HAJ
CONECT      CAN    4 CAJ  CAQ  CAP  HAN
CONECT      CAQ    4 CAN HAQ1 HAQ2 HAQ3
CONECT      CAP    4 CAN  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAL HAO1 HAO2
CONECT      CAL    4 CAK  CAO  CAR  CAM
CONECT      CAR    4 CAL  OAS HAR1 HAR2
CONECT      OAS    2 CAR  HAS
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 OAS
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    459             44
HETNAM     459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABI
HETNAM   2 459 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      459    C17 H24 O3

RESIDUE   45A     39
CONECT      P      4 C31  OP2  O5'  O1
CONECT      O4'    2 C4'  C1'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O3'    2 C3'  H1
CONECT      C6     3 N1   C5   N6
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C4     3 N3   N9   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      C31    4 P    H32  H33  H31
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O2'    2 C2' HO2'
CONECT      N9     3 C1'  C4   C8
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N6     3 C6   H61  H62
CONECT      O1     2 P    H3
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1     1 O3'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H31    1 C31
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO2'    1 O2'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
xxCONECT      H3     1 O1
END   
HET    45A             39
HETNAM     45A 5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine
FORMUL      45A    C11 H16 N5 O6 P1

RESIDUE   45B     72
CONECT      CL1    1 C13
CONECT      C13    3 CL1  C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N1
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O2   C6
CONECT      O2     1 C7
CONECT      C6     3 C7   C4   C14
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  C2   H15
CONECT      C2     3 C3   C15  N5
CONECT      N5     3 C2   C1   HN5
CONECT      C1     3 N5   N6   C16
CONECT      N6     2 C1   C5
CONECT      C16    3 C1   F4   C17
CONECT      F4     1 C16
CONECT      C17    3 C16  N4   H17
CONECT      N4     2 C17  C5
CONECT      C5     3 N6   N4   N8
CONECT      N8     3 C5   C    HN8
CONECT      C      3 N8   C30  C18
CONECT      C30    3 C    C29  H30
CONECT      C29    3 C30  C20  H29
CONECT      C20    3 C29  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C    C19  H18
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  O1   N
CONECT      O1     1 C22
CONECT      N      3 C22  C28  C23
CONECT      C28    4 N    C27  H28 H28A
CONECT      C27    4 C28  N2   H27 H27A
CONECT      N2     3 C27  C24  C25
CONECT      C24    4 N2   C23  H24 H24A
CONECT      C23    4 N    C24  H23 H23A
CONECT      C25    3 N2   O3   C26
CONECT      O3     1 C25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN5    1 N5
CONECT      H17    1 C17
CONECT      HN8    1 N8
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    45B             72
HETNAM     45B 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl
HETNAM   2 45B }amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl
HETNAM   3 45B )benzamide
FORMUL      45B    C31 H29 Cl1 F1 N7 O3

RESIDUE   45C     14
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL9
CONECT      C5     3 C4   C6  CL10
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      CL9    1 C4
CONECT     CL10    1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    45C             14
HETNAM     45C 4,5-dichlorobenzene-1,2-diol
FORMUL      45C    C6 H4 Cl2 O2

RESIDUE   45D     94
CONECT      O01    1 C17
CONECT      O02    1 C18
CONECT      C03    4 C05  C07  C11  C12
CONECT      C04    4 C06  C08  C13  C14
CONECT      C05    4 C03  C09 H052 H051
CONECT      C06    4 C04  C10 H062 H061
CONECT      C07    3 C03  C15  C19
CONECT      C08    3 C04  C16  C20
CONECT      C09    4 C05  C17 H092 H091
CONECT      C10    4 C06  C18 H102 H101
CONECT      C11    4 C03 H113 H111 H112
CONECT      C12    4 C03 H122 H123 H121
CONECT      C13    4 C04 H131 H132 H133
CONECT      C14    4 C04 H141 H143 H142
CONECT      C15    3 C07  C17  C21
CONECT      C16    3 C08  C18  C22
CONECT      C17    3 O01  C09  C15
CONECT      C18    3 O02  C10  C16
CONECT      C19    3 C07  C23 H191
CONECT      C20    3 C08  C24 H201
CONECT      C21    4 C15 H212 H213 H211
CONECT      C22    4 C16 H223 H222 H221
CONECT      C23    3 C19  C25 H231
CONECT      C24    3 C20  C26 H241
CONECT      C25    3 C23  C27  C29
CONECT      C26    3 C24  C28  C30
CONECT      C27    4 C25 H273 H272 H271
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    3 C25  C31 H291
CONECT      C30    3 C26  C32 H301
CONECT      C31    3 C29  C33 H311
CONECT      C32    3 C30  C34 H321
CONECT      C33    3 C31  C35 H331
CONECT      C34    3 C32  C36 H341
CONECT      C35    3 C33  C37  C39
CONECT      C36    3 C34  C38  C40
CONECT      C37    3 C35  C41 H371
CONECT      C38    3 C36  C42 H381
CONECT      C39    4 C35 H393 H392 H391
CONECT      C40    4 C36 H401 H402 H403
CONECT      C41    3 C37  C42 H411
CONECT      C42    3 C38  C41 H421
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H113    1 C11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H393    1 C39
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
END   
HET    45D             94
HETSYN     45D Isomer of Canthaxanthin
HETNAM     45D beta,beta-carotene-4,4'-dione
FORMUL      45D    C40 H52 O2

RESIDUE   45E     55
CONECT      O17    1 C16
CONECT      C16    3 O17  C18  N13
CONECT      C18    4 C16  O19  H1   H2
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C26  C21
CONECT      C26    3 C20  C24  H3
CONECT      C24    3 C26  C25  C23
CONECT      C25    4 C24  H4   H5   H6
CONECT      C23    3 C24  C22  H7
CONECT      C22    3 C23  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      N13    3 C16  C12  C14
CONECT      C12    4 N13  C11  H10  H11
CONECT      C11    4 C12  N10  H12  H13
CONECT      C14    4 N13  C15  H14  H15
CONECT      C15    4 C14  N10  H16  H17
CONECT      N10    3 C11  C15  C8
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     3 C8   C6   C27
CONECT      C6     3 C7   C5   H18
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C5   C3   H20
CONECT      C27    3 C7   O28  C3
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  H21  H22  H23
CONECT      C3     3 C4   C27  O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H24  H25  H26
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C23
CONECT      H8     1 C22
CONECT      H9     1 C21
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C6
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C1
END   
HET    45E             55
HETNAM     45E 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylp
HETNAM   2 45E henoxy)ethanone
FORMUL      45E    C22 H26 N2 O5

RESIDUE   45F     23
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CD     4 CG   N    HD2  HD3
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 CB   C    N    HA
CONECT      CG     4 CB   CD   O48  HG2
CONECT      N      3 CD   CA   H
CONECT      O48    2 CG   C49
CONECT      C49    4 O48  C50  H49  H50
CONECT      C50    2 C49  C51
CONECT      C51    2 C50  H51
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HA     1 CA
CONECT      HG2    1 CG
CONECT      H49    1 C49
CONECT      H50    1 C49
CONECT      H51    1 C51
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    45F             23
HETNAM     45F (4S)-4-(prop-2-yn-1-yloxy)-L-proline
FORMUL      45F    C8 H11 N1 O3

RESIDUE   45H     94
CONECT      O01    1 C17
CONECT      O02    1 C18
CONECT      C03    4 C05  C07  C11  C12
CONECT      C04    4 C06  C08  C13  C14
CONECT      C05    4 C03  C09 H052 H051
CONECT      C06    4 C04  C10 H061 H062
CONECT      C07    3 C03  C15  C19
CONECT      C08    3 C04  C16  C20
CONECT      C09    4 C05  C17 H091 H092
CONECT      C10    4 C06  C18 H101 H102
CONECT      C11    4 C03 H111 H113 H112
CONECT      C12    4 C03 H123 H121 H122
CONECT      C13    4 C04 H131 H133 H132
CONECT      C14    4 C04 H143 H142 H141
CONECT      C15    3 C07  C17  C21
CONECT      C16    3 C08  C18  C22
CONECT      C17    3 O01  C09  C15
CONECT      C18    3 O02  C10  C16
CONECT      C19    3 C07  C23 H191
CONECT      C20    3 C08  C24 H201
CONECT      C21    4 C15 H211 H213 H212
CONECT      C22    4 C16 H223 H222 H221
CONECT      C23    3 C19  C25 H231
CONECT      C24    3 C20  C26 H241
CONECT      C25    3 C23  C27  C29
CONECT      C26    3 C24  C28  C30
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C26 H283 H282 H281
CONECT      C29    3 C25  C31 H291
CONECT      C30    3 C26  C32 H301
CONECT      C31    3 C29  C33 H311
CONECT      C32    3 C30  C34 H321
CONECT      C33    3 C31  C35 H331
CONECT      C34    3 C32  C36 H341
CONECT      C35    3 C33  C37  C39
CONECT      C36    3 C34  C38  C40
CONECT      C37    3 C35  C41 H371
CONECT      C38    3 C36  C42 H381
CONECT      C39    4 C35 H392 H393 H391
CONECT      C40    4 C36 H402 H403 H401
CONECT      C41    3 C37  C42 H411
CONECT      C42    3 C38  C41 H421
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
END   
HET    45H             94
HETSYN     45H Isomer of Canthaxanthin
HETNAM     45H beta,beta-carotene-4,4'-dione
FORMUL      45H    C40 H52 O2

RESIDUE   45I     41
CONECT      O18    1 C17
CONECT      C17    3 O18  O17  C10
CONECT      O17    2 C17  H17
CONECT      C10    3 C17  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   S1   C12
CONECT      S1     4 C7   O6   N7   O5
CONECT      O6     1 S1
CONECT      N7     3 S1   H7A  H7B
CONECT      O5     1 S1
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C10  C12  S13
CONECT      S13    4 C11  O15  O14  N16
CONECT      O15    1 S13
CONECT      O14    1 S13
CONECT      N16    3 S13  C19  H16
CONECT      C19    4 N16  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H17    1 O17
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H7A    1 N7
CONECT      H7B    1 N7
CONECT      H16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    45I             41
HETNAM     45I 2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID
FORMUL      45I    C15 H16 N2 O6 S2

RESIDUE   45J     18
CONECT      C4     3 S    C3   H1
CONECT      C5     3 C2   S    B
CONECT      N1     2 C1   N
CONECT      CL     1 C1
CONECT      C1     3 N1   CL   C2
CONECT      C2     3 C5   C1   C3
CONECT      S      2 C4   C5
CONECT      C3     3 C4   C2   H2
CONECT      B      3 C5   O    N
CONECT      O      2 B    H3
CONECT      N      3 N1   B    C6
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 O
CONECT      C6     4 N    H4   H5   H6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
END   
HET    45J             18
HETNAM     45J 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)
HETNAM   2 45J -ol
FORMUL      45J    C6 H6 B1 Cl1 N2 O1 S1

RESIDUE   45K     39
CONECT      N1     2 CAI  CAV
CONECT      N2     3 CAD  CAQ  H14
CONECT      N3     3 CAT  CAW  H1
CONECT      OAA    1 CAT
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      CAD    3 N2   CAU  H2
CONECT      CAE    3 CAF  CAQ  H3
CONECT      CAF    3 CAE  CAR  H4
CONECT      CAG    3 CAH  CAV  H5
CONECT      CAH    3 CAG  CAW  H6
CONECT      CAI    3 N1   SAP  H7
CONECT      CAJ    3 CAQ  CAS  H8
CONECT      CAK    4 CAR  SAZ  H9   H10
CONECT      CAL    4 CAS  SAZ  H11  H12
CONECT      SAP    2 CAI  CAX
CONECT      CAQ    3 N2   CAE  CAJ
CONECT      CAR    3 CAF  CAK  CAS
CONECT      CAS    3 CAJ  CAL  CAR
CONECT      CAT    3 N3   OAA  CAU
CONECT      CAU    3 CAD  CAT  CAY
CONECT      CAV    3 N1   CAG  CAX
CONECT      CAW    3 N3   CAH  CAY
CONECT      CAX    3 SAP  CAV  CAY
CONECT      CAY    3 CAU  CAW  CAX
CONECT      SAZ    4 OAB  OAC  CAK  CAL
CONECT      H1     1 N3
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H14    1 N2
END   
HET    45K             39
HETNAM     45K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)
HETNAM   2 45K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i
HETNAM   3 45K ndol-7-one
FORMUL      45K    C18 H13 N3 O3 S2

RESIDUE   45L     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     4 C2   H3   H4   H5
CONECT      N1     3 N    H6   H7
CONECT      C7     3 O    N    C
CONECT      O      1 C7
CONECT      N      3 N1   C7   H8
CONECT      C      3 C5   C7   C1
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C6   C3   C1
CONECT      C1     3 C    C2   H10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N1
CONECT      H7     1 N1
CONECT      H8     1 N
CONECT      H9     1 C3
CONECT      H10    1 C1
END   
HET    45L             21
HETNAM     45L 3-methylbenzohydrazide
FORMUL      45L    C8 H10 N2 O1

RESIDUE   45M     28
CONECT      C4     4 C1   C3   H1   H13
CONECT      C5     3 C6   C10  C
CONECT      C6     3 C5   C7   H2
CONECT      N1     3 N    C1   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   BR
CONECT      N2     2 C1   C2
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      BR     1 C8
CONECT      C      3 C5   O    N
CONECT      O      1 C
CONECT      N      3 N1   C    H8
CONECT      C1     3 C4   N1   N2
CONECT      C3     4 C4   C2   H9   H11
CONECT      C2     4 N2   C3   H10  H12
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 N
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C4
END   
HET    45M             28
HETNAM     45M 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide
FORMUL      45M    C11 H12 Br1 N3 O1

RESIDUE   45N     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H2   H3
CONECT      C7     4 C8   C11  N    H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C7   C10  H11  H12
CONECT      C12    4 O1   O    H13  H14
CONECT      O1     2 C12  C2
CONECT      C2     3 O1   C1   C3
CONECT      C1     3 C2   C    H15
CONECT      O      2 C12  C3
CONECT      C3     3 C4   C2   O
CONECT      C      3 C5   C1   H16
CONECT      N      3 C6   C7   H17
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C1
CONECT      H16    1 C
CONECT      H17    1 N
END   
HET    45N             33
HETNAM     45N N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
FORMUL      45N    C13 H17 N1 O2

RESIDUE   45O     43
CONECT      N4     3 C10  H1   H2
CONECT      C10    3 N4   N2   N3
CONECT      N2     2 C10  C9
CONECT      C9     3 N2   N5   N1
CONECT      N5     3 C9   C12  C11
CONECT      C12    4 N5   H3   H4   H5
CONECT      C11    4 N5   H6   H7   H8
CONECT      N1     2 C9   C8
CONECT      N3     2 C10  C8
CONECT      C8     3 N1   N3   C7
CONECT      C7     4 C8   N    H9   H10
CONECT      N      3 C7   C4   C
CONECT      C4     4 N    C3   H12  H13
CONECT      C3     4 C4   C5   C2   H14
CONECT      C5     4 C3   H15  H16  H17
CONECT      C2     4 C3   C1   H18  H19
CONECT      C1     4 C2   C6   C    H20
CONECT      C6     4 C1   H21  H22  H23
CONECT      C      4 N    C1   H24  H25
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C1
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    45O             43
HETNAM     45O 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dime
HETNAM   2 45O thyl-1,3,5-triazine-2,4-diamine
FORMUL      45O    C13 H24 N6

RESIDUE   45P     42
CONECT      N1     3 C2   H30  H31
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   H32
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H34
CONECT      C14    3 C13  C15  H33
CONECT      C15    3 C14  C16  H36
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H35
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H37
CONECT      C21    4 N20  C22  H38  H39
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H42
CONECT      C24    3 C23  CL1  C26
CONECT      CL1    1 C24
CONECT      C26    3 C24  C27  H41
CONECT      C27    3 C26  CL2  C29
CONECT      CL2    1 C27
CONECT      C29    3 C22  C27  H40
CONECT      H30    1 N1
CONECT      H31    1 N1
CONECT      H32    1 O5
CONECT      H34    1 C13
CONECT      H33    1 C14
CONECT      H36    1 C15
CONECT      H35    1 C17
CONECT      H37    1 N20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H42    1 C23
CONECT      H41    1 C26
CONECT      H40    1 C29
END   
HET    45P             42
HETNAM     45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 45P YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
FORMUL      45P    C18 H13 Cl2 N7 O2

RESIDUE   45Q     58
CONECT      C10    3 C09  N11  N13
CONECT      C14    3 C15  N13  O16
CONECT      C15    3 C14  C17  C21
CONECT      C17    3 C15  C18  H1
CONECT      N01    3 C03  H2   H3
CONECT      C02    3 C03  C07  H4
CONECT      C03    3 N01  C02  C04
CONECT      C04    3 C03  C05  C30
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C08
CONECT      C07    3 C02  C06  H6
CONECT      C08    3 C06  C09  N12
CONECT      C09    3 C10  C08  H7
CONECT      N11    3 C10  N12  H8
CONECT      N12    2 C08  N11
CONECT      N13    3 C10  C14  H9
CONECT      O16    1 C14
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C15  C20  H12
CONECT      C22    4 C19  N23  H13  H14
CONECT      N23    3 C22  C24  C28
CONECT      C24    4 N23  C25  H16  H17
CONECT      C25    4 C24  N26  H18  H19
CONECT      N26    3 C25  C27  C29
CONECT      C27    4 N26  C28  H21  H22
CONECT      C28    4 N23  C27  H23  H24
CONECT      C29    4 N26  H25  H26  H27
CONECT      C30    4 C04  H28  H29  H30
CONECT      H1     1 C17
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C02
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C09
CONECT      H8     1 N11
CONECT      H9     1 N13
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
END   
HET    45Q             58
HETNAM     45Q N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-me
HETNAM   2 45Q thylpiperazin-1-yl)methyl]benzamide
FORMUL      45Q    C23 H28 N6 O1

RESIDUE   45R     50
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  C22
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    4 C17  C19 HN18 HN1A
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    3 C15  C20  C22
CONECT      C22    3 C12  C21  H22
CONECT      C23    3 C5   C24  C27
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  N26
CONECT      N26    3 N25  C27 HN26
CONECT      C27    3 C23  N26  H27
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN26    1 N26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
END   
HET    45R             50
HETNAM     45R 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5
HETNAM   2 45R -tetrahydro-1H-3-benzazepinium
FORMUL      45R    C21 H23 N4 O2 1+

RESIDUE   45S     49
CONECT      C10    3 C12  O11  N3
CONECT      C12    3 C10  C22  N25
CONECT      O11    1 C10
CONECT      C22    3 C12  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  N25  C26
CONECT      N25    3 C12  C24  H21
CONECT      C26    4 C24  H22  H23  H24
CONECT      N3     3 C10  C4   C2
CONECT      C4     4 N3   C6   C5   H5
CONECT      C6     3 C4   O8   N7
CONECT      O8     1 C6
CONECT      C5     4 C4   C1   H6   H7
CONECT      C1     4 C5   C2   H1   H2
CONECT      C2     4 N3   C1   H3   H4
CONECT      N7     3 C6   C9   H13
CONECT      C9     4 N7   C13  H8   H9
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C20  C15
CONECT      C20    4 C14  N21  H14  H15
CONECT      N21    3 C20  H16  H17
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  CL   C18
CONECT      CL     1 C17
CONECT      C18    3 C13  C17  H12
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 N25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H13    1 N7
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 N21
CONECT      H17    1 N21
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
END   
HET    45S             49
HETNAM     45S N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrr
HETNAM   2 45S ol-2-yl)carbonyl]-L-prolinamide
FORMUL      45S    C19 H23 Cl1 N4 O2

RESIDUE   45T     49
CONECT      OAE    1 PBA
CONECT      PBA    4 OAE  OAF  OAC  CAL
CONECT      OAF    2 PBA  H1
CONECT      OAC    2 PBA  H2
CONECT      CAL    4 PBA  CAJ  H3   H4
CONECT      CAJ    4 CAL  OAS  H5   H6
CONECT      OAS    2 CAJ  CAN
CONECT      CAN    4 OAS  CAY  H7   H8
CONECT      CAY    4 CAN  OAT  CAO  H9
CONECT      OAT    2 CAY  CAK
CONECT      CAK    4 OAT  CAM  H10  H11
CONECT      CAM    4 CAK  PBB  H12  H13
CONECT      PBB    4 CAM  OAG  OAH  OAD
CONECT      OAG    2 PBB  H14
CONECT      OAH    2 PBB  H15
CONECT      OAD    1 PBB
CONECT      CAO    4 CAY  N9   H16  H17
CONECT      N9     3 CAO  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H18  H19
CONECT      N1     3 C2   C6   H20
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H21
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAC
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAY
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAM
CONECT      H13    1 CAM
xxCONECT      H14    1 OAG
xxCONECT      H15    1 OAH
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 N2
CONECT      H19    1 N2
CONECT      H20    1 N1
CONECT      H21    1 C8
END   
HET    45T             49
HETNAM     45T {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propa
HETNAM   2 45T ne-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid
HETNAM   3 45T )
FORMUL      45T    C12 H21 N5 O9 P2

RESIDUE   45U     55
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   N1
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C45  H47 H47A
CONECT      C45    4 C44  C47  H45 H45A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N47  N46
CONECT      N47    2 C21 HN47
CONECT      N46    3 C21 HN46 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN47    1 N47
CONECT     HN46    1 N46
CONECT     HN4A    1 N46
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    45U             55
HETNAM     45U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)etha
HETNAM   2 45U noyl)pyrrolidine-2-carboxamide
FORMUL      45U    C20 H28 N4 O3

RESIDUE   45V     37
CONECT      C4     4 N1   C14  C3   H1
CONECT      C5     3 C6   N1   O1
CONECT      C6     4 C5   H2   H3   H4
CONECT      N1     3 C4   C5   C7
CONECT      C7     3 N1   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C4   C9   C13
CONECT      O1     1 C5
CONECT      C3     4 C4   H11  H12  C1
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      C1     3 C3   N2   O2
CONECT      N2     3 C1   C2   C15
CONECT      O2     1 C1
CONECT      C2     4 N2   H13  H14  H15
CONECT      C15    4 N2   H16  H17  H18
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
END   
HET    45V             37
HETNAM     45V 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimet
HETNAM   2 45V hylacetamide
FORMUL      45V    C15 H18 N2 O2

RESIDUE   45W     20
CONECT      CB     4 CA   CG   H1   H2
CONECT      CD     4 CG   N    H3   H4
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 CB   C    N    H5
CONECT      CG     4 CB   CD   O48  H6
CONECT      N      3 CD   CA   H7
CONECT      O48    2 CG   C49
CONECT      C49    2 O48  C50
CONECT      C50    2 C49  H9
CONECT      O1     2 C    H10
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 CD
CONECT      H4     1 CD
CONECT      H5     1 CA
CONECT      H6     1 CG
CONECT      H7     1 N
CONECT      H9     1 C50
CONECT      H10    1 O1
END   
HET    45W             20
HETNAM     45W (4S)-4-(ethynyloxy)-D-proline
FORMUL      45W    C7 H9 N1 O3

RESIDUE   45X     19
CONECT      C1     4 C2   C    H1   H2
CONECT      C6     3 C2   N1   H3
CONECT      C5     3 C4   N1   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C6   C3
CONECT      N      3 C    H7   H8
CONECT      C      4 C1   N    H10  H11
CONECT      N1     2 C6   C5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    45X             19
HETNAM     45X 2-(pyridin-3-yl)ethanamine
FORMUL      45X    C7 H10 N2

RESIDUE   45Y     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     4 C7   C3   H3   H4
CONECT      N1     3 N    H5   H6
CONECT      C7     3 C6   O    N
CONECT      O      1 C7
CONECT      N      3 N1   C7   H7
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   C    H9
CONECT      C      3 C5   C1   F
CONECT      F      1 C
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 N
CONECT      H8     1 C2
CONECT      H9     1 C1
END   
HET    45Y             21
HETNAM     45Y 2-(4-fluorophenyl)acetohydrazide
FORMUL      45Y    C8 H9 F1 N2 O1

RESIDUE   45Z     40
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   N2   C5
CONECT      N2     3 C4   O1   O2
CONECT      O1     1 N2
CONECT      O2     1 N2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   O3
CONECT      O3     2 C7   C8
CONECT      C8     3 O3   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  F    C12
CONECT      F      1 C11
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C8   C12  O4
CONECT      O4     2 C13  C14
CONECT      C14    3 O4   C19  C15
CONECT      C19    3 C14  C20  C18
CONECT      C20    2 C19  N4
CONECT      N4     1 C20
CONECT      C18    3 C19  C17  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C18  C16  N3
CONECT      N3     3 C17  O5   O6
CONECT      O5     1 N3
CONECT      O6     1 N3
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C18
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H3     1 C6
END   
HET    45Z             40
HETNAM     45Z 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitroben
HETNAM   2 45Z zonitrile)
FORMUL      45Z    C20 H9 F1 N4 O6

RESIDUE   460     37
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   N9   C13
CONECT      N9     3 C8   N10  HN9
CONECT      N10    3 N9   C12  H10
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  N23
CONECT      N23    2 C14  C22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    460             37
HETSYN     460 NAPHTHYRIDINE INHIBITOR
HETNAM     460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL
HETNAM   2 460 ]-1,5-NAPHTHYRIDINE
FORMUL      460    C17 H15 N5

RESIDUE   461     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      S2     2 C1   C4
CONECT      C4     3 C3   S2   C5
CONECT      C5     3 C4   C6  H51C
CONECT      C6     3 C5   S1  H61C
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C50  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C50    3 C12  O3   N2
CONECT      O3     1 C50
CONECT      N2     3 C14  C50  C15
CONECT      C15    3 N2   C21  C22
CONECT      C21    3 C15  F1   C24
CONECT      F1     1 C21
CONECT      C22    3 C15  C26  H22
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C24  C28
CONECT      C24    3 C21  C27  H24
CONECT      C28    4 C27  C7   N3   H28
CONECT      C7     4 C28 H71C H72C H73C
CONECT      N3     3 C28  C11  C10
CONECT      C11    4 N3  H111 H112 H113
CONECT      C10    4 N3  H101 H102 H103
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H61C    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    461             53
HETNAM     461 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIM
HETNAM   2 461 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]
HETNAM   3 461 ETHENESULFONAMIDE
FORMUL      461    C20 H23 Cl1 F1 N3 O3 S2

RESIDUE   462     51
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   O1   H31  H32
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  C13
CONECT      C11    3 C10  S1   H11
CONECT      S1     2 C11  C12
CONECT      C12    3 S1   C13  C17
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O2   N1
CONECT      O2     1 C15
CONECT      N1     3 C15  C16  HN1
CONECT      C16    3 N1   N2   N3
CONECT      N2     2 C16  HN2
CONECT      N3     3 C16 HN31 HN32
CONECT      C17    3 C12  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  CL1
CONECT      CL1    1 C22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    462             51
HETNAM     462 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propo
HETNAM   2 462 xyphenyl)-3-thienyl]acetamide
FORMUL      462    C22 H22 Cl1 N3 O2 S1

RESIDUE   463     24
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C8
CONECT      N1     3 C7   H3   H4
CONECT      C7     4 C6   N1   H6   H7
CONECT      C8     3 C6   C2   H8
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H9   H10  H11
CONECT      N      3 C1   C2   H12
CONECT      C2     3 C8   N    C3
CONECT      C3     3 C4   C2   H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N
CONECT      H13    1 C3
END   
HET    463             24
HETNAM     463 N-[3-(aminomethyl)phenyl]acetamide
FORMUL      463    C9 H12 N2 O1

RESIDUE   464     67
CONECT      C38    4 C39  N37 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N37 H421 H422
CONECT      N37    3 C38  C42  C36
CONECT      C36    4 N37  C35 H361 H362
CONECT      C35    4 C36  N33 H351 H352
CONECT      N33    3 C35  C31 HN33
CONECT      C31    3 N33  O32  C29
CONECT      O32    1 C31
CONECT      C29    3 C31  C30  C28
CONECT      C30    3 C29  C25  H30
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  C23
CONECT      C23    3 C25  C24  C22
CONECT      C24    3 C23  C19  H24
CONECT      C22    3 C23  N20  H22
CONECT      N20    3 C22  C19 HN20
CONECT      C19    3 C24  N20  C18
CONECT      C18    4 C19  C4  H181 H182
CONECT      C4     3 C18  C6   C2
CONECT      C6     3 C4   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     2 C2   C5
CONECT      C5     3 C6   N1   C10
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N11
CONECT      N11    3 C8   C13 HN11
CONECT      C13    3 N11  O17  N14
CONECT      O17    1 C13
CONECT      N14    3 C13 H141 H142
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN33    1 N33
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT     HN20    1 N20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    464             67
HETNAM     464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}MET
HETNAM   2 464 HYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE
FORMUL      464    C28 H30 N6 O3

RESIDUE   465     31
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   N17
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   N15
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C19
CONECT      N10    2 C3   C9
CONECT      N11    3 C1   C12  C14
CONECT      C12    3 C7   N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N11  H14 H14A H14B
CONECT      N15    3 C6  HN15 HN1A
CONECT      CL1    1 C5
CONECT      N17    2 C4   C18
CONECT      C18    3 N17  H18 H18A
CONECT      C19    3 C9   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19 HN21 HN2A
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    465             31
HETNAM     465 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,
HETNAM   2 465 2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
FORMUL      465    C13 H10 Cl1 N5 O2

RESIDUE   466     46
CONECT      O1     1 C14
CONECT      C14    3 O1   C18  N3
CONECT      C18    3 C14  C17  C19
CONECT      C17    3 C18  C16  H11
CONECT      C16    3 C17  C15  H10
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C15  H13
CONECT      C15    3 C16  C20  H9
CONECT      N3     3 C14  C5   HN3
CONECT      C5     3 N3   C6   N1
CONECT      C6     3 C5   C7   C4
CONECT      C7     3 C6   N2   C1
CONECT      N2     3 C7   N1   H4
CONECT      N1     2 C5   N2
CONECT      C1     3 C7   C2   H1
CONECT      C4     3 C6   C3   H3
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   C11
CONECT      C11    3 C2   C10  C12
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C10  C8   H5
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C8   O2
CONECT      C8     3 C9   C13  H14
CONECT      O2     2 C13  C21
CONECT      C21    4 O2   C22  H15  H16
CONECT      C22    4 C21  H18  H17  H19
CONECT      H11    1 C17
CONECT      H10    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H9     1 C15
CONECT      HN3    1 N3
CONECT      H4     1 N2
CONECT      H1     1 C1
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H6     1 C10
CONECT      H5     1 C9
CONECT      H7     1 C12
CONECT      H14    1 C8
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H18    1 C22
CONECT      H17    1 C22
CONECT      H19    1 C22
END   
HET    466             46
HETNAM     466 N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide
FORMUL      466    C22 H19 N3 O2

RESIDUE   467     44
CONECT      F3     1 C7
CONECT      C7     3 F3   C8   C6
CONECT      C8     3 C7   N2   H1
CONECT      N2     2 C8   C9
CONECT      C9     3 N2   N3   C10
CONECT      N3     2 C9   C6
CONECT      C6     3 C7   N3   N1
CONECT      N1     3 C6   C1   H2
CONECT      C1     4 N1   C2   C3   C
CONECT      C2     4 C1   H3   H4   H5
CONECT      C3     3 C1   N    O
CONECT      N      3 C3   C4   H6
CONECT      C4     4 N    C5   H7   H8
CONECT      C5     4 C4   F2   F1   F
CONECT      F2     1 C5
CONECT      F1     1 C5
CONECT      F      1 C5
CONECT      O      1 C3
CONECT      C      4 C1   H9   H10  H11
CONECT      C10    3 C9   C13  C11
CONECT      C13    3 C10  C14  C12
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  CL   C16
CONECT      CL     1 C15
CONECT      C16    3 C15  N5   H13
CONECT      N5     2 C16  C12
CONECT      C12    3 C13  N5   N4
CONECT      N4     3 C12  C11  H14
CONECT      C11    3 C10  N4   H15
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 N4
CONECT      H15    1 C11
END   
HET    467             44
HETNAM     467 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluo
HETNAM   2 467 ropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-a
HETNAM   3 467 laninamide
FORMUL      467    C17 H15 Cl1 F4 N6 O1

RESIDUE   468     46
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C15  C17  C23
CONECT      C23    4 C16 H231 H232 H233
CONECT      CL1    1 C17
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    468             46
HETNAM     468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR
HETNAM   2 468 OLIDINE-3-CARBOXAMIDE
FORMUL      468    C18 H23 Cl1 N2 O2

RESIDUE   469     66
CONECT      CAC    4 NBG  HAC HACA HACB
CONECT      NBG    3 CAC  CAD  CAV
CONECT      CAD    4 NBG  HAD HADA HADB
CONECT      CAV    3 NBG  OAG  CAU
CONECT      OAG    1 CAV
CONECT      CAU    3 CAV  OAF  CBB
CONECT      OAF    1 CAU
CONECT      CBB    3 CAU  CBC  CAQ
CONECT      CBC    3 CBB  CAP  CBD
CONECT      CAP    3 CBC  CBA  HAP
CONECT      CAQ    3 CBB  NBJ  HAQ
CONECT      NBJ    3 CAQ  CAE  CBD
CONECT      CAE    4 NBJ  HAE HAEA HAEB
CONECT      CBD    3 CBC  NBJ  CAO
CONECT      CAO    3 CBD  CAY  HAO
CONECT      CAY    3 CAO  CLA  CBA
CONECT      CLA    1 CAY
CONECT      CBA    3 CAP  CAY  CAW
CONECT      CAW    3 CBA  OAH  NBI
CONECT      OAH    1 CAW
CONECT      NBI    3 CAW  CBF  CAT
CONECT      CBF    4 NBI  CAS  CAB  HBF
CONECT      CAS    4 CBF  NBH  HAS HASA
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAT    4 NBI  CBE  HAT HATA
CONECT      CBE    4 CAT  CAA  NBH  HBE
CONECT      CAA    4 CBE  HAA HAAA HAAB
CONECT      NBH    3 CAS  CBE  CAR
CONECT      CAR    4 NBH  CAZ  HAR HARA
CONECT      CAZ    3 CAR  CAM  CAN
CONECT      CAM    3 CAZ  CAK  HAM
CONECT      CAK    3 CAM  CAX  HAK
CONECT      CAX    3 CAK  FAI  CAL
CONECT      FAI    1 CAX
CONECT      CAL    3 CAX  CAN  HAL
CONECT      CAN    3 CAZ  CAL  HAN
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAO    1 CAO
CONECT      HBF    1 CBF
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBE    1 CBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
END   
HET    469             66
HETNAM     469 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethyl
HETNAM   2 469 piperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-di
HETNAM   3 469 methyl-2-oxoacetamide
FORMUL      469    C27 H30 Cl1 F1 N4 O3

RESIDUE   46A     58
CONECT      N1     2 C23  C25
CONECT      C5     4 C6   N    H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  C18
CONECT      C28    3 C23  C27  H28
CONECT      C      4 C2   C31  H    HA
CONECT      C2     4 C    C3   H2   H2A
CONECT      C3     4 C2   N    H3   H3A
CONECT      N      3 C5   C3   C25
CONECT      C9     3 C8   C10  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C13  C17  C9
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  N19  N22
CONECT      N19    2 C18  N20
CONECT      N20    2 N19  N21
CONECT      N21    3 N20  N22  H27
CONECT      N22    2 C18  N21
CONECT      C23    3 N1   C28  C30
CONECT      C25    3 N1   N    N2
CONECT      N2     2 C25  C27
CONECT      C27    3 C28  N2   C29
CONECT      C29    4 C27  H29 H29A H29B
CONECT      C30    4 C23  H30 H30A H30B
CONECT      C31    4 C    H31 H31A H31B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H28    1 C28
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H27    1 N21
END   
HET    46A             58
HETNAM     46A N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-
HETNAM   2 46A 4-yl]methyl}pyrimidin-2-amine
FORMUL      46A    C24 H27 N7

RESIDUE   46B     46
CONECT      O19    2 C18  H19
CONECT      C18    3 O19  O20  C17
CONECT      O20    1 C18
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C13
CONECT      C13    3 O16  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C2
CONECT      C2     3 C10  N1   C3
CONECT      N1     2 C2   C9
CONECT      C9     3 N1   C8   N4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C3     3 C2   N4   N21
CONECT      N4     3 C9   C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C7   C5   BR1
CONECT      BR1    1 C6
CONECT      N21    3 C3   C22 H121
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      H19    1 O19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT     H121    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    46B             46
HETNAM     46B {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PH
HETNAM   2 46B ENOXY}ACETIC ACID
FORMUL      46B    C19 H20 Br1 N3 O3

RESIDUE   46C     52
CONECT      C4     3 C5   C13  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C15  C3   C11
CONECT      N12    3 C13  C26  C11
CONECT      C13    3 C4   N12  O16
CONECT      C15    3 C10  C39  C43
CONECT      C17    3 C11  O18  C19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C26    4 N12  C27  H26 H26A
CONECT      C1     3 C6   C2  CL14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C10  C2
CONECT      C11    3 C10  N12  C17
CONECT     CL14    1 C1
CONECT      O16    1 C13
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C27    3 C26  C30  C34
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C49
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C27  C33  H34
CONECT      C39    3 C15  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C15  C42  H43
CONECT      C49    3 C32  O50  O51
CONECT      O50    1 C49
CONECT      O51    2 C49 HO51
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H2     1 C2
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     HO51    1 O51
END   
HET    46C             52
HETNAM     46C 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H
HETNAM   2 46C )-yl)methyl]benzoic acid
FORMUL      46C    C26 H20 Cl1 N1 O4

RESIDUE   46D     51
CONECT      O6A    2 C6   H6A
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    1 C6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   OP1  H4
CONECT      OP1    2 C4   CP1
CONECT      CP1    4 OP1  OP5  CP2  HP1
CONECT      OP5    2 CP1  CP5
CONECT      CP5    4 OP5  CP6  CP4  HP5
CONECT      CP6    4 CP5  OP6 HP61 HP62
CONECT      OP6    2 CP6  CP7
CONECT      CP7    4 OP6  CP9  CP8  OP4
CONECT      CP9    3 CP7  OP7  OP8
CONECT      OP7    1 CP9
CONECT      OP8    2 CP9  HP8
CONECT      CP8    4 CP7 HP81 HP82 HP83
CONECT      OP4    2 CP7  CP4
CONECT      CP4    4 CP5  OP4  CP3  HP4
CONECT      CP3    4 CP4  OP3  CP2  HP3
CONECT      OP3    2 CP3  H6
CONECT      CP2    4 CP1  CP3  OP2  HP2
CONECT      OP2    2 CP2  H7
CONECT      O1     2 C1   HO1
CONECT      H6A    1 O6A
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HP1    1 CP1
CONECT      HP5    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT      HP8    1 OP8
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP4    1 CP4
CONECT      HP3    1 CP3
CONECT      H6     1 OP3
CONECT      HP2    1 CP2
CONECT      H7     1 OP2
CONECT      HO1    1 O1
END   
HET    46D             51
HETSYN     46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1-&gt;4)-BE
HETSYN   2 46D TA-D-GLUCURONIC ACID
HETNAM     46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,
HETNAM   2 46D 6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-
HETNAM   3 46D 2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID)
FORMUL      46D    C15 H22 O14

RESIDUE   46E    109
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  H1   H2
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    2 P    H4
CONECT      C11    4 O13  C12  H5   H6
CONECT      C12    4 N    C11  H7   H8
CONECT      C1     4 O11  C2   H9   H10
CONECT      C2     4 C1   C3   O21  H11
CONECT      C3     4 C2   O31  H12  H13
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H14  H15
CONECT      C33    4 C32  C34  H16  H17
CONECT      C34    4 C33  C35  H18  H19
CONECT      C35    4 C34  C36  H20  H21
CONECT      C36    4 C35  C37  H22  H23
CONECT      C37    4 C36  C38  H24  H25
CONECT      C38    4 C37  C39  H26  H27
CONECT      C39    4 C38  C3A  H28  H29
CONECT      C3A    4 C39  C3B  H30  H31
CONECT      C3B    4 C3A  C3C  H32  H33
CONECT      C3C    4 C3B  C3D  H34  H35
CONECT      C3D    4 C3C  C3E  H36  H37
CONECT      C3E    4 C3D  H38  H39  H40
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H41  H42
CONECT      C23    4 C22  C24  H43  H44
CONECT      C24    4 C23  C25  H45  H46
CONECT      C25    4 C24  C26  H47  H48
CONECT      C26    4 C25  C27  H49  H50
CONECT      C27    4 C26  C28  H51  H52
CONECT      C28    4 C27  C29  H53  H54
CONECT      C29    4 C28  C2A  H55  H56
CONECT      C2A    4 C29  C2B  H57  H58
CONECT      C2B    4 C2A  C2C  H59  H60
CONECT      C2C    4 C2B  C2D  H61  H62
CONECT      C2D    4 C2C  C2E  H63  H64
CONECT      C2E    4 C2D  H65  H66  H67
CONECT      H1     1 N
CONECT      H2     1 N
xxCONECT      H4     1 O14
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C3A
CONECT      H31    1 C3A
CONECT      H32    1 C3B
CONECT      H33    1 C3B
CONECT      H34    1 C3C
CONECT      H35    1 C3C
CONECT      H36    1 C3D
CONECT      H37    1 C3D
CONECT      H38    1 C3E
CONECT      H39    1 C3E
CONECT      H40    1 C3E
CONECT      H41    1 C22
CONECT      H42    1 C22
CONECT      H43    1 C23
CONECT      H44    1 C23
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C25
CONECT      H48    1 C25
CONECT      H49    1 C26
CONECT      H50    1 C26
CONECT      H51    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H55    1 C29
CONECT      H56    1 C29
CONECT      H57    1 C2A
CONECT      H58    1 C2A
CONECT      H59    1 C2B
CONECT      H60    1 C2B
CONECT      H61    1 C2C
CONECT      H62    1 C2C
CONECT      H63    1 C2D
CONECT      H64    1 C2D
CONECT      H65    1 C2E
CONECT      H66    1 C2E
CONECT      H67    1 C2E
END   
HET    46E            109
HETNAM     46E (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-
HETNAM   2 46E (tetradecanoyloxy)propyl tetradecanoate
FORMUL      46E    C33 H66 N1 O8 P1

RESIDUE   46F     62
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C7   C13  H5
CONECT      C6     3 C8   C13  H6
CONECT      C7     3 C5   C14  H7
CONECT      C8     3 C6   C14  H8
CONECT      C9     3 C10  C15  H9
CONECT      C10    3 C9   C16  H10
CONECT      C11    3 C1   C2   C23
CONECT      C12    3 C3   C4   O33
CONECT      C13    3 C5   C6   O34
CONECT      C14    3 C7   C8   S38
CONECT      C15    3 C9   N25  N27
CONECT      C16    3 C10  N26 CL39
CONECT      C17    3 C21  N29  O30
CONECT      C18    4 C19  N27  H18 H18A
CONECT      C19    4 C18  N28  H19 H19A
CONECT      C20    4 C21  N27  H20 H20A
CONECT      C21    4 C17  C20  N28  H21
CONECT      C22    4 O33  H22 H22A H22B
CONECT      C23    4 C11  N29  H23 H23A
CONECT      C24    4 O34  F35  F36  F37
CONECT      N25    2 C15  N26
CONECT      N26    2 C16  N25
CONECT      N27    3 C15  C18  C20
CONECT      N28    3 C19  C21  S38
CONECT      N29    3 C17  C23 HN29
CONECT      O30    1 C17
CONECT      O31    1 S38
CONECT      O32    1 S38
CONECT      O33    2 C12  C22
CONECT      O34    2 C13  C24
CONECT      F35    1 C24
CONECT      F36    1 C24
CONECT      F37    1 C24
CONECT      S38    4 C14  N28  O31  O32
CONECT     CL39    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN29    1 N29
END   
HET    46F             62
HETNAM     46F (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{
HETNAM   2 46F [4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carbo
HETNAM   3 46F xamide
FORMUL      46F    C24 H23 Cl1 F3 N5 O5 S1

RESIDUE   46G     48
CONECT      C22    4 C21  H1   H2   H3
CONECT      C21    3 C22  C20  N5
CONECT      C20    3 C21  C7   H4
CONECT      N5     2 C21  O2
CONECT      O2     2 N5   C7
CONECT      C7     3 C20  O2   C1
CONECT      C1     3 C7   C2   C5
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   F1   C4
CONECT      F1     1 C3
CONECT      C5     3 C1   N1   H6
CONECT      N1     3 C5   C4   C6
CONECT      C4     3 C3   N1   N2
CONECT      N2     2 C4   N3
CONECT      N3     2 N2   C6
CONECT      C6     3 N1   N3   C8
CONECT      C8     4 C6   C18  F2   C9
CONECT      C18    4 C8   H7   H8   H9
CONECT      F2     1 C8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H10
CONECT      C13    3 C14  C17  C12
CONECT      C17    3 C13  C16  H11
CONECT      C16    3 C17  O1   C15
CONECT      O1     2 C16  C19
CONECT      C19    4 O1   H12  H13  H14
CONECT      C15    3 C16  N4   H15
CONECT      N4     2 C15  C12
CONECT      C12    3 C13  N4   C11
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C20
CONECT      H5     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C14
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C15
CONECT      H16    1 C11
CONECT      H17    1 C10
END   
HET    46G             48
HETNAM     46G 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-y
HETNAM   2 46G l)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyqu
HETNAM   3 46G inoline
FORMUL      46G    C22 H17 F2 N5 O2

RESIDUE   46H     34
CONECT      C4     4 N    C3   H1   H2
CONECT      C5     4 C1   N    H3   H4
CONECT      C6     4 N1   C7   H5   H6
CONECT      N1     3 C6   C10  C
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 N1   C9   H13  H14
CONECT      O      1 C
CONECT      C      3 N1   O    C1
CONECT      C1     4 C5   C    C2   H15
CONECT      N      3 C4   C5   H16
CONECT      C3     4 C4   C2   H18  H19
CONECT      C2     4 C1   C3   H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C1
CONECT      H16    1 N
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
END   
HET    46H             34
HETNAM     46H (3S)-piperidin-3-yl(piperidin-1-yl)methanone
FORMUL      46H    C11 H20 N2 O1

RESIDUE   46J     34
CONECT      C1     4 C2   C    C5   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      N1     3 C    C10  C6
CONECT      C3     4 C2   C4   H4   H5
CONECT      O      1 C
CONECT      C      3 C1   N1   O
CONECT      C10    4 N1   C9   H6   H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     4 C9   C7   H10  H11
CONECT      C7     4 C8   C6   H12  H13
CONECT      C6     4 N1   C7   H14  H15
CONECT      C5     4 C1   N    H16  H17
CONECT      N      3 C5   C4   H18
CONECT      C4     4 C3   N    H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 N
CONECT      H20    1 C4
CONECT      H21    1 C4
END   
HET    46J             34
HETNAM     46J (3R)-piperidin-3-yl(piperidin-1-yl)methanone
FORMUL      46J    C11 H20 N2 O1

RESIDUE   46K     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 S1   C2   HN1
CONECT      O1     1 C2
CONECT      S1     4 N1   O2   C3   O3
CONECT      C2     3 C1   N1   O1
CONECT      N2     3 C6   C7   HN2
CONECT      O2     1 S1
CONECT      S2     2 C14  C15
CONECT      C3     3 S1   C4   C18
CONECT      N3     3 C9   C10  HN3
CONECT      O3     1 S1
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C13  C14
CONECT      O4     1 C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C17
CONECT      C7     3 N2   C8   H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 N3   O4   C8
CONECT      C10    3 N3   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N4   C12  C15
CONECT      C14    3 S2   N4   H14
CONECT      C15    3 S2   C13  C16
CONECT      C16    3 C8   C10  C15
CONECT      C17    3 C6   C18  H17
CONECT      C18    3 C3   C17  H18
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN2    1 N2
END   
HET    46K             42
HETNAM     46K N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]i
HETNAM   2 46K ndol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
FORMUL      46K    C18 H14 N4 O4 S2

RESIDUE   46L     22
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   O1   O
CONECT      N1     2 C7   C2
CONECT      C7     3 C5   N1   H2
CONECT      O1     1 C6
CONECT      O      2 C6   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 N1   C3   N
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H5   H6   H7
CONECT      C      4 N    H8   H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 O
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    46L             22
HETNAM     46L 6-(dimethylamino)pyridine-3-carboxylic acid
FORMUL      46L    C8 H10 N2 O2

RESIDUE   46M     31
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C7
CONECT      C7     4 O4   C9   C8   O6
CONECT      C9     3 C7   O7   O8
CONECT      O7     2 C9   HO7
CONECT      O8     1 C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      O6     2 C7   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    46M             31
HETSYN     46M [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
HETNAM     46M (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLP
HETNAM   2 46M YRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID
FORMUL      46M    C9 H14 O8

RESIDUE   46O     30
CONECT      C2     3 C3   C7   O1
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H2
CONECT      C11    4 C10  C8   H3   H4
CONECT      C10    4 C11  C9   H5   H6
CONECT      C9     4 C10  N    H7   H8
CONECT      N      3 C9   C8   H9
CONECT      C8     4 C5   C11  N    H11
CONECT      C3     3 C2   C4   O
CONECT      O      2 C3   C
CONECT      C7     3 C2   C6   H12
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   C    H13  H14
CONECT      C      4 O    C1   H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    46O             30
HETNAM     46O (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
FORMUL      46O    C12 H15 N1 O2

RESIDUE   46P     23
CONECT      C4     3 N2   N3   C3
CONECT      C5     3 C6   N2   H1
CONECT      C6     3 C5   N3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C7     4 N3   H5   H6   H7
CONECT      N2     2 C4   C5
CONECT      N3     3 C4   C6   C7
CONECT      C2     3 N1   N    S
CONECT      N      2 C2   C1
CONECT      S      2 C2   C3
CONECT      C3     3 C4   S    C1
CONECT      C1     3 N    C3   C
CONECT      C      4 C1   H8   H9   H10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    46P             23
HETNAM     46P 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-am
HETNAM   2 46P ine
FORMUL      46P    C8 H10 N4 S1

RESIDUE   46Q     32
CONECT      C4     4 N    C2   H1   H2
CONECT      C5     4 C6   N1   H3   H4
CONECT      C6     4 C5   O    H5   H6
CONECT      N1     3 C5   C8   C2
CONECT      C7     4 C8   O    H8   H9
CONECT      C8     4 N1   C7   H10  H11
CONECT      N      3 C4   H12  H13
CONECT      C2     4 C4   N1   C3   C1
CONECT      C3     4 C2   H15  H16  H17
CONECT      C1     4 C2   C    H18  H19
CONECT      C      4 C1   H20  H21  H22
CONECT      O      2 C6   C7
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N
CONECT      H13    1 N
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    46Q             32
HETNAM     46Q (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine
FORMUL      46Q    C9 H20 N2 O1

RESIDUE   46R     18
CONECT      N1     2 C3   O1
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 N1   C2   C4
CONECT      C5     4 C6   N    H2   H3
CONECT      C6     4 C5   F2   F    F1
CONECT      F2     1 C6
CONECT      F      1 C6
CONECT      F1     1 C6
CONECT      N      3 C5   C4   H4
CONECT      C4     3 C3   N    O
CONECT      O      1 C4
CONECT      O1     2 N1   C1
CONECT      C1     3 C2   O1   H5
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N
CONECT      H5     1 C1
END   
HET    46R             18
HETNAM     46R N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
FORMUL      46R    C6 H5 F3 N2 O2

RESIDUE   46S     31
CONECT      C4     3 N1   N    H1
CONECT      N1     2 C4   C1
CONECT      N2     3 C3   C7   C11
CONECT      C      4 C1   H12  H13  H14
CONECT      C1     3 N1   C    C2
CONECT      N      2 C4   C3
CONECT      C3     3 N2   N    C2
CONECT      C2     3 C1   C3   H15
CONECT      H1     1 C4
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C2
CONECT      C7     4 N2   C5   H2   H3
CONECT      C5     4 C7   C8   H4   H5
CONECT      C8     4 C5   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 N2   C10  H16  H17
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
END   
HET    46S             31
HETNAM     46S 1-(6-methylpyrimidin-4-yl)azepane
FORMUL      46S    C11 H17 N3

RESIDUE   46T     35
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     2 C9   C10
CONECT      C7     3 C6   C8   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     3 N1   C8   C3
CONECT      C10    4 N1   C11  C12  H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C10  H11  H12  H13
CONECT      C3     3 C4   C9   N
CONECT      N      2 C3   C1
CONECT      C1     4 N    C2   C    H14
CONECT      C2     4 C1   H15  H16  H17
CONECT      C      4 C1   H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    46T             35
HETNAM     46T (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-di
HETNAM   2 46T imine
FORMUL      46T    C13 H20 N2

RESIDUE   46U     58
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   N1
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    46U             58
HETNAM     46U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethan
HETNAM   2 46U oyl)pyrrolidine-2-carboxamide
FORMUL      46U    C21 H30 N4 O3

RESIDUE   46V     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 C5   C7   H2
CONECT      N1     3 C2   C1   H3
CONECT      C7     3 C6   CL   C2
CONECT      CL     1 C7
CONECT      BR     1 C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 N1   C7   C3
CONECT      C1     3 N1   S    N
CONECT      S      1 C1
CONECT      N      3 C1   C    H5
CONECT      C      4 N    H6   H7   H8
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 N
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
END   
HET    46V             21
HETNAM     46V 1-(4-bromo-2-chlorophenyl)-3-methylthiourea
FORMUL      46V    C8 H8 Br1 Cl1 N2 S1

RESIDUE   46W     25
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N2   H3   H4
CONECT      C6     4 C3   H5   H6   H7
CONECT      N1     2 C    H8
CONECT      N2     3 C5   C    C1
CONECT      C      3 N1   N2   N
CONECT      N      3 C    H9   H10
CONECT      C3     4 C4   C6   C2   H11
CONECT      C2     4 C3   C1   H12  H13
CONECT      C1     4 N2   C2   H14  H15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N1
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 C1
END   
HET    46W             25
HETNAM     46W 4-methylpiperidine-1-carboximidamide
FORMUL      46W    C7 H15 N3

RESIDUE   46X     24
CONECT      C4     4 N2   C3   H1   H2
CONECT      C5     3 C6   C7   C
CONECT      C6     2 C5   N3
CONECT      N1     3 N    C    H3
CONECT      C7     3 C5   N4   N
CONECT      N2     3 C4   C    C1
CONECT      N3     1 C6
CONECT      N4     3 C7   H4   H5
CONECT      N      2 N1   C7
CONECT      C      3 C5   N1   N2
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     4 N2   C2   H10  H11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 N1
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
END   
HET    46X             24
HETNAM     46X 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
FORMUL      46X    C8 H11 N5

RESIDUE   46Y     42
CONECT      C4     3 C5   N2   N
CONECT      C5     3 C4   C6   C1
CONECT      C6     2 C5   N1
CONECT      N2     3 C4   H4   C7
CONECT      C14    4 C3   H6   H7   H8
CONECT      C1     3 C5   C    C2
CONECT      C      4 C1   H9   H10  H11
CONECT      N      2 C4   C3
CONECT      C3     3 C14  N    C2
CONECT      C2     3 C1   C3   H12
CONECT      H4     1 N2
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C2
CONECT      N1     1 C6
CONECT      C7     4 N2   C8   H1   H2
CONECT      C8     4 C7   C9   H3   H5
CONECT      C9     4 C8   N3   H13  H14
CONECT      N3     3 C9   C11  C16
CONECT      C11    4 N3   C12  H15  H16
CONECT      C12    4 C11  O1   H17  H18
CONECT      O1     2 C12  C15
CONECT      C15    4 O1   C16  H19  H20
CONECT      C16    4 N3   C15  H21  H22
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H5     1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
END   
HET    46Y             42
HETNAM     46Y 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridin
HETNAM   2 46Y e-3-carbonitrile
FORMUL      46Y    C15 H22 N4 O1

RESIDUE   46Z     37
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   O5   H4
CONECT      O4     2 C1   C4
CONECT      O5     2 P    C4
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAJ    4 CAK  OP3  HAJ HAJA
CONECT      CAK    4 CAJ  CAP  HAK HAKA
CONECT      CAP    3 CAH  CAI  CAK
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P    CAJ
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
xxCONECT     HOP2    1 OP2
END   
HET    46Z             37
HETSYN     46Z Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynic
HETSYN   2 46Z otinamide mononucleotide, bound form
HETNAM     46Z (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-y
HETNAM   2 46Z l 2-phenylethyl hydrogen (S)-phosphate
FORMUL      46Z    C12 H16 F1 O7 P1

RESIDUE   470     64
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C17  C23  HN1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C5   C10  C22
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 N1   C10  C18  C21
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C17  C20  C22  H21
CONECT      C22    4 C9   C21  H22 H22A
CONECT      C23    3 N1   C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    470             64
HETNAM     470 (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-
HETNAM   2 470 tetrahydropentalen-3a(1H)-amine
FORMUL      470    C28 H35 N1

RESIDUE   471     81
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C4A  HCA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HCD1
CONECT      CD2    3 CG   CE2 HCD2
CONECT      CE1    3 CD1  CZ  HCE1
CONECT      CE2    3 CD2  CZ  HCE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1G HC1F
CONECT      C1B    4 C1A H1B1 H1B2 HIB3
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J HC1I
CONECT      C1J    3 C1I  C1K HC1J
CONECT      C1K    3 C1J  C1N  C1L
CONECT      C1N    4 C1K  F1Q  F1P  F1O
CONECT      F1Q    1 C1N
CONECT      F1P    1 C1N
CONECT      F1O    1 C1N
CONECT      C1L    3 C1K  C1M HC1L
CONECT      C1M    3 C1H  C1L HC1M
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M HC3N
CONECT      C3M    3 C3N  C3L HC3M
CONECT      C3L    3 C3M  C3K HC3L
CONECT      C3K    3 C3L  C3J HC3K
CONECT      C3J    3 C3I  C3K HC3J
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      C4A    4 CA   N4B H4A1 H4A2
CONECT      N4B    3 C4A  C4C HN4B
CONECT      C4C    3 N4B  O4C  C4D
CONECT      O4C    1 C4C
CONECT      C4D    4 C4C  C4E H4D1 H4D2
CONECT      C4E    4 C4D H4E1 H4E2 H4E3
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HCE2    1 CE2
CONECT     HC1F    1 C1F
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     HIB3    1 C1B
CONECT     HC1I    1 C1I
CONECT     HC1J    1 C1J
CONECT     HC1L    1 C1L
CONECT     HC1M    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT     HC3N    1 C3N
CONECT     HC3M    1 C3M
CONECT     HC3L    1 C3L
CONECT     HC3K    1 C3K
CONECT     HC3J    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4B    1 N4B
CONECT     H4D1    1 C4D
CONECT     H4D2    1 C4D
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H4E3    1 C4E
END   
HET    471             81
HETNAM     471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) 
HETNAM   2 471 PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,
HETNAM   3 471 3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
FORMUL      471    C35 H36 F3 N3 O4

RESIDUE   472     43
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      N2     2 C3   C4
CONECT      C3     4 C2   N2   C5   C10
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      N4     2 C7   C8
CONECT      C5     3 C3   C6   C9
CONECT      N5     2 C19  C20
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N4   C6   H7
CONECT      C8     3 N4   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    3 C3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N5   C18  H19
CONECT      C20    3 N5   C16  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    472             43
HETNAM     472 (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylp
HETNAM   2 472 henyl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      472    C20 H17 N5 O1

RESIDUE   474     62
CONECT      C1     4 C2   C5   C32  H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     3 C2   N4   O7
CONECT      N4     3 C3   C18  C21
CONECT      C5     3 C1   O8   N9
CONECT      N6     3 C2  HN61 HN62
CONECT      O7     1 C3
CONECT      O8     1 C5
CONECT      N9     3 C5   C10  C14
CONECT      C10    4 N9  H101 H102 H103
CONECT      C14    4 N9  H141 H142 H143
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20  F28  F62
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 N4   C20 H211 H212
CONECT      F28    1 C19
CONECT      C29    4 C30  C34  C51  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C1   C31  C33  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C48    3 C49  N53  N56
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C29  C50  C52
CONECT      C52    3 C51  N53  H52
CONECT      N53    3 C48  C52  N54
CONECT      N54    2 N53  C55
CONECT      C55    3 N54  N56  H55
CONECT      N56    2 C48  C55
CONECT      F62    1 C19
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    474             62
HETSYN     474 6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL)
HETSYN   2 474 -1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1
HETSYN   3 474 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM
HETNAM     474 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIM
HETNAM   2 474 ETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-
HETNAM   3 474 YLCYCLOHEXYL)BUTANAMIDE
FORMUL      474    C22 H30 F2 N6 O2

RESIDUE   475     40
CONECT      C2     4 C3   C1   O2   H2
CONECT      N2     3 C9   C8   HN2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C5     4 C4   O5   C6   H5
CONECT      O6     2 C6   HO6
CONECT      C4     4 C3   C5   O4   H4
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   H13
CONECT      N3     2 C13  C9
CONECT      C9     3 N2   C10  N3
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 C2   N1   O5   H1
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    475             40
HETSYN     475 N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucosylamine; 
HETSYN   2 475 N-[oxo(pyridin-2-ylamino)acetyl]-D-glucosylamine; N-[ox
HETSYN   3 475 o(pyridin-2-ylamino)acetyl]-glucosylamine
HETNAM     475 N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosyla
HETNAM   2 475 mine
FORMUL      475    C13 H17 N3 O7

RESIDUE   476     40
CONECT      O11    1 P10
CONECT      P10    4 O11  O13  O12  C8
CONECT      O13    2 P10  H1
CONECT      O12    2 P10  H2
CONECT      C8     4 P10  P9   C7   H3
CONECT      P9     4 C8   O15  O14  O16
CONECT      O15    2 P9   H4
CONECT      O14    1 P9
CONECT      O16    2 P9   H5
CONECT      C7     4 C8   N2   H6   H7
CONECT      N2     3 C7   C1   C3
CONECT      C1     3 N2   C6   H8
CONECT      C6     3 C1   C5   C17
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 N2   C4   H11
CONECT      C17    4 C6   C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  H18  H19  H20
xxCONECT      H1     1 O13
xxCONECT      H2     1 O12
CONECT      H3     1 C8
xxCONECT      H4     1 O15
xxCONECT      H5     1 O16
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
END   
HET    476             40
HETNAM     476 3-butyl-1-(2,2-diphosphonoethyl)pyridinium
FORMUL      476    C11 H20 N1 O6 P2 1+

RESIDUE   477     45
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    4 CAU  CAR  H4   H5
CONECT      CAR    4 CAT  CAW  OAS  CAJ
CONECT      CAW    4 CAR  CAX  H6   H7
CONECT      CAX    4 CAW  H8   H9   H10
CONECT      OAS    2 CAR  H11
CONECT      CAJ    3 CAR  CAI  CAK
CONECT      CAI    3 CAJ  CAH  H12
CONECT      CAK    3 CAJ  CAL  H13
CONECT      CAL    3 CAK  CAG  H14
CONECT      CAG    3 CAL  CAF  CAH
CONECT      CAF    3 CAG  CAD  H15
CONECT      CAH    3 CAI  CAG  NAE
CONECT      NAE    3 CAH  CAD  H16
CONECT      CAD    3 CAF  NAE  CAC
CONECT      CAC    3 CAD  NAB  CAN
CONECT      NAB    3 CAC  NAA  H17
CONECT      NAA    2 NAB  CAM
CONECT      CAM    3 NAA  CAQ  CAN
CONECT      CAQ    3 CAM  CAP  H18
CONECT      CAN    3 CAC  CAM  SAO
CONECT      SAO    2 CAN  CAP
CONECT      CAP    3 CAQ  SAO  CAV
CONECT      CAV    4 CAP  FAZ  FAY  H19
CONECT      FAZ    1 CAV
CONECT      FAY    1 CAV
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 OAS
CONECT      H12    1 CAI
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAF
CONECT      H16    1 NAE
CONECT      H17    1 NAB
CONECT      H18    1 CAQ
CONECT      H19    1 CAV
END   
HET    477             45
HETNAM     477 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-
HETNAM   2 477 1H-indol-6-yl}pentan-3-ol
FORMUL      477    C19 H19 F2 N3 O1 S1

RESIDUE   478     70
CONECT      C1     4 C4   O6  H11A H12A
CONECT      C2     4 C4   C25 H21A H22A
CONECT      C3     3 N1   O1   O2
CONECT      C4     4 C1   C2   O1   H4
CONECT      C5     4 C6   C7   N1   H5
CONECT      C6     4 C5   C14  O3   H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C11  C12  H13
CONECT      C14    4 C6   N2  H141 H142
CONECT      C15    4 C16  N2  H151 H152
CONECT      C16    4 C15  C23  C24  H16
CONECT      C17    3 C18  C22  S1
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N3
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C2   O6  H251 H252
CONECT      N1     3 C3   C5   HN1
CONECT      N2     3 C14  C15  S1
CONECT      N3     3 C20 HN31 HN32
CONECT      O1     2 C3   C4
CONECT      O2     1 C3
CONECT      O3     2 C6   HO3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      O6     2 C1   C25
CONECT      S1     4 C17  N2   O4   O5
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO3    1 O3
END   
HET    478             70
HETSYN     478 Amprenavir
HETNAM     478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-
HETNAM   2 478 2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL E
HETNAM   3 478 STER
FORMUL      478    C25 H35 N3 O6 S1

RESIDUE   479     36
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   S
CONECT      N1     2 C13  C14
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   S    H5
CONECT      C10    3 C11  C14  C1
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 N1   C12  H8
CONECT      C14    3 N1   C10  H9
CONECT      O1     1 C5
CONECT      S      2 C6   C9
CONECT      C3     4 C4   C2   H10  H11
CONECT      C2     3 C3   O    N
CONECT      O      1 C2
CONECT      N      3 C2   C1   H12
CONECT      C1     4 C10  N    C    H13
CONECT      C      4 C1   H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 N
CONECT      H13    1 C1
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    479             36
HETNAM     479 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)b
HETNAM   2 479 utanamide
FORMUL      479    C15 H16 N2 O2 S1

RESIDUE   47A     19
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C4   C7   O
CONECT      C7     4 C6   N    H2   H3
CONECT      BR     1 C1
CONECT      C1     3 BR   C2   C
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C      3 C5   C1   H6
CONECT      O      1 C6
CONECT      N      3 C7   H7   H8
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C
CONECT      H7     1 N
CONECT      H8     1 N
END   
HET    47A             19
HETNAM     47A 2-amino-1-(4-bromophenyl)ethanone
FORMUL      47A    C8 H8 Br1 N1 O1

RESIDUE   47B     23
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   F1   C
CONECT      C6     3 C10  C3   N
CONECT      N1     2 C7   N
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 N2   C9   H2
CONECT      N2     2 C7   C8
CONECT      C9     3 C8   N3   H3
CONECT      C10    3 C6   N3   H4
CONECT      N3     3 C7   C9   C10
CONECT      F1     1 C5
CONECT      C      3 C5   F    C1
CONECT      F      1 C
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C    C2   H6
CONECT      N      2 C6   N1
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C2
CONECT      H6     1 C1
END   
HET    47B             23
HETNAM     47B 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine
FORMUL      47B    C11 H6 F2 N4

RESIDUE   47C     42
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   O    H4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      CM2    4 O    CD  HM21 HM22
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H55
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O      2 N4   CM2
CONECT      CD     3 CM2  CE   HD
CONECT      CE     3 CD   HE5  HE6
CONECT      OP3    2 P    H3P
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H4     1 N4
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HD     1 CD
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 OP2
CONECT      H55    1 O3'
CONECT      HE5    1 CE
CONECT      HE6    1 CE
xxCONECT      H3P    1 OP3
END   
HET    47C             42
HETNAM     47C 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN P
HETNAM   2 47C HOSPHATE)
FORMUL      47C    C12 H18 N3 O8 P1

RESIDUE   47D     33
CONECT      C1     3 N    C10  C15
CONECT      N      2 C1   C2
CONECT      C2     3 N    C3   S
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   C9
CONECT      C4     3 N2   O1   N3
CONECT      O1     1 C4
CONECT      N3     3 C4   C5   C7
CONECT      C5     4 N3   C6   H51  H52
CONECT      C6     3 C5   O2   O3
CONECT      O2     2 C6   HO2
CONECT      O3     1 C6
CONECT      C7     3 N3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   O4
CONECT      O4     1 C9
CONECT      S      2 C2   C10
CONECT      C10    3 C1   S    C12
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  CL   C15
CONECT      CL     1 C14
CONECT      C15    3 C1   C14  H15
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    47D             33
HETNAM     47D {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3
HETNAM   2 47D ,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
FORMUL      47D    C14 H10 Cl1 N3 O4 S1

RESIDUE   47E     19
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   CL
CONECT      C7     3 C6   C2   H3
CONECT      CL     1 C6
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   O2   C    H5
CONECT      O2     2 C1   H6
CONECT      C      3 C1   O    O1
CONECT      O      1 C
CONECT      O1     2 C    H7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 O2
CONECT      H7     1 O1
END   
HET    47E             19
HETNAM     47E (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid
FORMUL      47E    C8 H7 Cl1 O3

RESIDUE   47F     37
CONECT      N1     3 C6   C7   H1
CONECT      N3     3 C11  C12  H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   H5   H6   H7
CONECT      C10    3 C9   S1   H8
CONECT      C13    3 C12  C14  H9
CONECT      C15    3 C14  C16  H10
CONECT      C17    3 C12  C16  H11
CONECT      C1     3 C6   C2   H12
CONECT      C11    3 N3   N2   S1
CONECT      C12    3 N3   C13  C17
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C4   C2   C9
CONECT      C9     3 C10  C3   N2
CONECT      N2     2 C11  C9
CONECT      O1     1 C7
CONECT      S1     2 C10  C11
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C1
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C2
END   
HET    47F             37
HETNAM     47F N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
FORMUL      47F    C17 H15 N3 O1 S1

RESIDUE   47G     22
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     4 C4   N    H2   H3
CONECT      C7     4 O1   H4   H5   H6
CONECT      O      2 C2   H7
CONECT      C2     3 O    C1   C3
CONECT      C1     3 C2   O1   C
CONECT      O1     2 C7   C1
CONECT      C3     3 C4   C2   H8
CONECT      C      3 C5   C1   H9
CONECT      N      3 C6   H10  H11
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 O
CONECT      H8     1 C3
CONECT      H9     1 C
CONECT      H10    1 N
CONECT      H11    1 N
END   
HET    47G             22
HETNAM     47G 5-(aminomethyl)-2-methoxyphenol
FORMUL      47G    C8 H11 N1 O2

RESIDUE   47H     31
CONECT      C4     3 C5   C9   N
CONECT      C5     3 C4   C6   C1
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C9   O
CONECT      C9     3 C4   C8   H2
CONECT      C10    4 O    O1   H3   H4
CONECT      N      3 C4   C3   H5
CONECT      O      2 C8   C10
CONECT      O1     2 C7   C10
CONECT      C1     3 C5   C2   C13
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      C2     3 C1   C3   H7
CONECT      C3     4 N    C2   C11  C12
CONECT      C11    4 C3   H8   H9   H10
CONECT      C12    4 C3   H11  H12  H13
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 N
CONECT      H7     1 C2
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      C13    4 C1   H6   H14  H15
CONECT      H6     1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
END   
HET    47H             31
HETNAM     47H 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
FORMUL      47H    C13 H15 N1 O2

RESIDUE   47I     51
CONECT      O1     2 C18  H24
CONECT      C18    3 O1   C23  C19
CONECT      C23    3 C18  C22  H21
CONECT      C22    3 C23  C21  H20
CONECT      C21    3 C22  C20  C2
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C18  C20  H18
CONECT      C2     3 C21  C3   C1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C6     3 C4   C7   C5
CONECT      C7     3 C6   N2   C1
CONECT      N2     3 C7   N1   H4
CONECT      N1     2 N2   C5
CONECT      C1     3 C2   C7   H1
CONECT      C5     3 C6   N1   C11
CONECT      C11    3 C5   C10  C12
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C10  C8   H5
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C8   H8
CONECT      C8     3 C9   C13  N3
CONECT      N3     3 C8   C15  C16
CONECT      C15    4 N3   C14  H12  H11
CONECT      C16    4 N3   C17  H14  H13
CONECT      C17    4 C16  N4   H15  H16
CONECT      N4     4 C17  C14  H17  H23
CONECT      C14    4 C15  N4   H9   H10
CONECT      H21    1 C23
CONECT      H20    1 C22
CONECT      H19    1 C20
CONECT      H18    1 C19
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H1     1 C1
CONECT      H6     1 C10
CONECT      H5     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H12    1 C15
CONECT      H11    1 C15
CONECT      H14    1 C16
CONECT      H13    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 N4
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H24    1 O1
CONECT      H23    1 N4
END   
HET    47I             51
HETSYN     47I 4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (u
HETSYN   2 47I ncharged compound's name)
HETNAM     47I 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phe
HETNAM   2 47I nol
FORMUL      47I    C23 H23 N4 O

RESIDUE   47J     20
CONECT      C4     4 C3   N    H1   H2
CONECT      C5     4 N1   H3   H4   H5
CONECT      N1     3 C5   N2   C3
CONECT      N2     2 N1   C1
CONECT      C1     3 N2   C    C2
CONECT      C      4 C1   H6   H7   H8
CONECT      C3     3 C4   N1   C2
CONECT      C2     3 C1   C3   H9
CONECT      N      3 C4   H10  H11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C2
CONECT      H10    1 N
CONECT      H11    1 N
END   
HET    47J             20
HETNAM     47J 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine
FORMUL      47J    C6 H11 N3

RESIDUE   47K     42
CONECT      C4     4 C5   N    H1   H2
CONECT      C5     4 C4   C1   H3   H4
CONECT      C6     4 C7   N    H5   H6
CONECT      N1     3 C7   C8   H7
CONECT      C7     3 C6   N1   O
CONECT      C8     3 N1   C9   O1
CONECT      N2     2 C10  O1
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 N2   C9   C11
CONECT      C11    4 C10  C12  H9   C2
CONECT      C12    4 C11  H11  H12  H13
CONECT      O      1 C7
CONECT      N      3 C4   C6   C3
CONECT      C1     4 C5   H17  C13  C15
CONECT      O1     2 C8   N2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N1
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H17    1 C1
CONECT      C2     4 C11  H10  H14  H15
CONECT      C3     4 N    C13  H19  H20
CONECT      C13    4 C1   C3   H21  H16
CONECT      H10    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H4     1 C5
CONECT      H21    1 C13
CONECT      C15    4 C1   H18  H22  H23
CONECT      H16    1 C13
CONECT      H18    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
END   
HET    47K             42
HETNAM     47K 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazo
HETNAM   2 47K l-5-yl]acetamide
FORMUL      47K    C14 H23 N3 O2

RESIDUE   47L     36
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   O1   H3   H4
CONECT      C6     4 C7   C11  C    H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C6   C10  H14  H15
CONECT      O      1 C
CONECT      C      3 C6   O    N
CONECT      N      3 C    C1   H16
CONECT      C1     4 N    C2   H17  H18
CONECT      C2     4 C1   O1   C3   H19
CONECT      O1     2 C5   C2
CONECT      C3     4 C4   C2   H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C3
END   
HET    47L             36
HETNAM     47L N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxami
HETNAM   2 47L de
FORMUL      47L    C12 H21 N1 O2

RESIDUE   47M     17
CONECT      C4     3 C5   C3   O
CONECT      C5     4 C4   F2   F    F1
CONECT      F2     1 C5
CONECT      F      1 C5
CONECT      F1     1 C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      O      2 C4   C1
CONECT      C1     3 C2   O    C
CONECT      C      4 C1   N    H3   H4
CONECT      N      3 C    H5   H6
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 N
CONECT      H6     1 N
END   
HET    47M             17
HETNAM     47M 1-[5-(trifluoromethyl)furan-2-yl]methanamine
FORMUL      47M    C6 H6 F3 N1 O1

RESIDUE   47N     42
CONECT      OAG    2 CAB  HAG
CONECT      CAB    4 OAG  CAC  CAA  HAB
CONECT      CAC    4 CAB  CAD  OAH  HAC
CONECT      CAD    4 CAC  OAI  CAE  HAD
CONECT      OAI    2 CAD  HAI
CONECT      OAH    2 CAC  CAF
CONECT      CAF    4 OAH  CAE HAF1 HAF2
CONECT      CAE    4 CAD  CAF  OAJ  HAE
CONECT      OAJ    2 CAE  CAA
CONECT      CAA    4 CAB  OAJ  O3   HAA
CONECT      O3     2 CAA  C3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HB
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HC
CONECT      HAG    1 OAG
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAI    1 OAI
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HB     1 O1
CONECT      HC     1 O2
END   
HET    47N             42
HETNAM     47N NEOAGAROBIOSE
FORMUL      47N    C12 H20 O10

RESIDUE   47P     38
CONECT      C4     4 C2   C3   H1   H2
CONECT      C5     4 N    H3   H4   H5
CONECT      C6     4 C7   N    H6   H7
CONECT      N1     2 C7   C8
CONECT      C7     3 C6   N1   N2
CONECT      C8     3 N1   C9   C13
CONECT      N2     3 C7   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 N2   C13  O
CONECT      O      1 C14
CONECT      N      3 C5   C6   C1
CONECT      C1     4 N    C    C2   H14
CONECT      C      4 C1   H15  H16  H17
CONECT      C2     4 C4   C1   C3   H18
CONECT      C3     4 C4   C2   H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C3
END   
HET    47P             38
HETNAM     47P 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quina
HETNAM   2 47P zolin-4(3H)-one
FORMUL      47P    C15 H19 N3 O1

RESIDUE   47Q     30
CONECT      C4     3 N1   C11  C3
CONECT      C5     4 C6   N1   H1   H2
CONECT      C6     3 C5   C7   N2
CONECT      N1     3 C4   C5   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      N2     2 C6   C10
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 N2   C9   H7
CONECT      C11    3 C4   C12  H8
CONECT      C12    3 C11  N3   C1
CONECT      N3     3 C12  C    H9
CONECT      O      1 C
CONECT      C      3 N3   O    N
CONECT      C1     3 C12  N    C2
CONECT      N      3 C    C1   H10
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N3
CONECT      H10    1 N
CONECT      H11    1 C3
CONECT      H12    1 C2
END   
HET    47Q             30
HETNAM     47Q 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidaz
HETNAM   2 47Q ol-2-one
FORMUL      47Q    C13 H12 N4 O1

RESIDUE   47R     22
CONECT      C4     3 C5   N1   N
CONECT      C5     4 C4   H1   H2   H3
CONECT      N1     2 C4   H4
CONECT      N      3 C4   C2   C1
CONECT      C2     4 N    C3   H5   H6
CONECT      C3     4 C2   H7   H8   H9
CONECT      C1     4 N    C    H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    47R             22
HETNAM     47R (1Z)-N,N-diethylethanimidamide
FORMUL      47R    C6 H14 N2

RESIDUE   47S     26
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C8
CONECT      N1     3 C8   N2   H3
CONECT      C7     3 C6   C2   H4
CONECT      C8     3 C6   N1   O
CONECT      N2     3 N1   H5   H6
CONECT      O      1 C8
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C7   C3   N
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H8   H9   H10
CONECT      C      4 N    H11  H12  H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    47S             26
HETNAM     47S 3-(dimethylamino)benzohydrazide
FORMUL      47S    C9 H13 N3 O1

RESIDUE   47T     36
CONECT      C4     4 C5   N    C3   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   C1   H4   H5
CONECT      C7     3 C8   O    N
CONECT      C8     4 C7   C9   O1   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  O1   H11  H12
CONECT      O      1 C7
CONECT      O1     2 C8   C11
CONECT      N      3 C4   C7   H13
CONECT      C3     4 C4   C2   H14  H15
CONECT      C2     4 C3   C1   H16  H17
CONECT      C1     4 C6   C2   C    H18
CONECT      C      4 C1   H19  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C1
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    47T             36
HETNAM     47T (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carb
HETNAM   2 47T oxamide
FORMUL      47T    C12 H21 N1 O2

RESIDUE   47U     34
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     3 C6   C3   C1
CONECT      C6     4 C5   C7   H4   H5
CONECT      N1     3 C3   C2   N
CONECT      C7     3 C6   N2   O
CONECT      C8     3 N2   C9   N3
CONECT      N2     3 C7   C8   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N3   H10
CONECT      N3     2 C8   C12
CONECT      O      1 C7
CONECT      C3     3 C4   C5   N1
CONECT      C2     4 N1   H11  H12  H13
CONECT      N      2 N1   C1
CONECT      C1     3 C5   N    C
CONECT      C      4 C1   H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N2
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    47U             34
HETNAM     47U N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ace
HETNAM   2 47U tamide
FORMUL      47U    C13 H16 N4 O1

RESIDUE   47V     28
CONECT      C4     3 O    C3   N
CONECT      C5     3 C6   C9   N
CONECT      C6     3 C5   C7   H1
CONECT      N1     2 C7   C8
CONECT      C7     3 C6   N1   H2
CONECT      C8     3 N1   C9   H3
CONECT      C9     3 C5   C8   H4
CONECT      C10    3 C11  C3   O1
CONECT      C11    4 C10  H5   H6   H7
CONECT      O      1 C4
CONECT      C3     3 C4   C10  C2
CONECT      C2     3 C3   C1   H8
CONECT      O1     2 C10  C1
CONECT      C1     3 C2   O1   C
CONECT      C      4 C1   H9   H10  H11
CONECT      N      3 C4   C5   H12
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C2
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N
END   
HET    47V             28
HETNAM     47V 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
FORMUL      47V    C12 H12 N2 O2

RESIDUE   47W     56
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C22
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O6   C20
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   C8   H7   H7A
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C10  C18  H19
CONECT      C20    3 C5   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C3   C21  C23
CONECT      C23    4 C22  N24  H23 H23A
CONECT      N24    4 C23  C26  C32 HN24
CONECT      C26    4 N24  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    4 C27  C31 HN28 HN2A
CONECT      C31    4 N28  C32  H31 H31A
CONECT      C32    4 N24  C31  H32 H32A
CONECT     HN24    1 N24
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    47W             56
HETNAM     47W 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methox
HETNAM   2 47W ybenzyl)piperazinediium
FORMUL      47W    C24 H27 N3 O2 2+

RESIDUE   47X     30
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  OAS
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAC  CAE  OAG
CONECT      OAG    2 CAF  CAH
CONECT      CAH    3 OAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  CAK
CONECT      CAJ    3 CAE  CAI  OAT
CONECT      CAK    3 CAI  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  OAR
CONECT      CAN    3 CAM  CAO  OAQ
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  HAP
CONECT      OAQ    2 CAN HOAQ
CONECT      OAR    2 CAM HOAR
CONECT      OAS    2 CAB HOAS
CONECT      OAT    1 CAJ
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
END   
HET    47X             30
HETNAM     47X 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
FORMUL      47X    C15 H10 O5

RESIDUE   47Y     38
CONECT      C4     4 C5   N1   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   N2   H5   H6
CONECT      N1     3 C4   C9   C3
CONECT      C7     4 N2   H7   H8   H9
CONECT      C8     4 N2   H10  H11  H12
CONECT      N2     3 C6   C7   C8
CONECT      C9     3 N1   C10  N3
CONECT      C10    3 C9   C11  C2
CONECT      C11    3 C10  C12  C1
CONECT      C12    4 C11  H14  H15  H16
CONECT      N3     2 C9   H17
CONECT      C2     3 C10  O    N
CONECT      O      2 C2   C1
CONECT      C1     3 C11  O    C
CONECT      C      4 C1   H18  H19  H20
CONECT      C3     3 N1   N    H21
CONECT      N      2 C2   C3
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N3
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C3
END   
HET    47Y             38
HETNAM     47Y 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-
HETNAM   2 47Y yl]-N,N-dimethylpropan-1-amine
FORMUL      47Y    C13 H20 N4 O1

RESIDUE   47Z     25
CONECT      N5     3 C4   H1   H2
CONECT      C4     4 N5   C2   C6   H4
CONECT      C2     4 C4   C3   C1   H5
CONECT      C3     4 C2   H6   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C6     3 C4   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H12
CONECT      N9     2 C8   N10
CONECT      N10    3 C6   N9   C11
CONECT      C11    4 N10  H13  H14  H15
CONECT      H1     1 N5
CONECT      H2     1 N5
CONECT      H4     1 C4
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C8
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
END   
HET    47Z             25
HETNAM     47Z (1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-a
HETNAM   2 47Z mine
FORMUL      47Z    C7 H14 N4

RESIDUE   480     37
CONECT      C8     4 C7   H1   H2   H3
CONECT      C24    4 C22  O25  H4   H5
CONECT      C7     4 C8   C6   H6   H7
CONECT      C6     4 C7   C5   H8   H9
CONECT      C5     4 C6   C4   H10  H11
CONECT      C4     4 C5   C3   H12  H13
CONECT      C3     4 C4   C2   H14  H15
CONECT      C2     4 C3   C1   H16  H17
CONECT      C21    4 C22  O20  H18  H19
CONECT      C1     3 C2   O19  O20
CONECT      C22    4 C24  C21  O23  H20
CONECT      O19    1 C1
CONECT      O25    2 C24  H21
CONECT      O23    2 C22  H22
CONECT      O20    2 C21  C1
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 O25
CONECT      H22    1 O23
END   
HET    480             37
HETNAM     480 (2S)-2,3-dihydroxypropyl octanoate
FORMUL      480    C11 H22 O4

RESIDUE   481     81
CONECT      O34    1 C32
CONECT      C32    3 O34  C33  N31
CONECT      C33    3 C32  C39  C35
CONECT      C39    3 C33  C38  H1
CONECT      C38    3 C39  C37  H2
CONECT      C37    3 C38  C40  C36
CONECT      C40    4 C37  C43  C42  C41
CONECT      C43    4 C40  H3   H4   H5
CONECT      C42    4 C40  H6   H7   H8
CONECT      C41    4 C40  H9   H10  H11
CONECT      C36    3 C37  C35  H12
CONECT      C35    3 C33  C36  H13
CONECT      N31    3 C32  C13  H14
CONECT      C13    3 N31  C12  C14
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C15  C11  H18
CONECT      C11    3 C12  C16  C3
CONECT      C3     3 C11  N2   C4
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   N6   H19
CONECT      N6     3 C4   C5   C7
CONECT      C5     3 N6   N9   C1
CONECT      N9     2 C5   C8
CONECT      C8     3 N9   C7   H20
CONECT      C7     3 N6   C8   H21
CONECT      C1     3 N2   C5   N10
CONECT      N10    3 C1   C17  H22
CONECT      C17    3 N10  C20  C18
CONECT      C20    3 C17  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C19  C23
CONECT      C19    3 C22  C18  H25
CONECT      C18    3 C17  C19  H26
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C30  C26
CONECT      C30    4 N25  C29  H27  H28
CONECT      C29    4 C30  N28  H29  H30
CONECT      N28    3 C29  C44  C27
CONECT      C44    4 N28  H32  H33  H34
CONECT      C27    4 N28  C26  H35  H36
CONECT      C26    4 N25  C27  H37  H38
CONECT      H1     1 C39
CONECT      H2     1 C38
CONECT      H3     1 C43
CONECT      H4     1 C43
CONECT      H5     1 C43
CONECT      H6     1 C42
CONECT      H7     1 C42
CONECT      H8     1 C42
CONECT      H9     1 C41
CONECT      H10    1 C41
CONECT      H11    1 C41
CONECT      H12    1 C36
CONECT      H13    1 C35
CONECT      H14    1 N31
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C4
CONECT      H20    1 C8
CONECT      H21    1 C7
CONECT      H22    1 N10
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H32    1 C44
CONECT      H33    1 C44
CONECT      H34    1 C44
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C26
CONECT      H38    1 C26
END   
HET    481             81
HETNAM     481 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbo
HETNAM   2 481 nyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benz
HETNAM   3 481 amide
FORMUL      481    C35 H37 N7 O2

RESIDUE   482     30
CONECT      C15    4 C14  H1   H2   H3
CONECT      C14    4 C15  C13  H4   H5
CONECT      C13    4 C14  C11  H6   H7
CONECT      C11    3 C13  O12  C10
CONECT      O12    1 C11
CONECT      C10    4 C11  C8   H8   H9
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C1   H10
CONECT      C1     4 N7   C5   C2   H11
CONECT      C5     4 C1   C4   H12  H13
CONECT      C4     4 C5   OAP  H14  H15
CONECT      C2     3 C1   O6   OAP
CONECT      O6     1 C2
CONECT      OAP    2 C4   C2
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N7
CONECT      H11    1 C1
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 C4
END   
HET    482             30
HETNAM     482 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
FORMUL      482    C10 H15 N1 O4

RESIDUE   483     35
CONECT      C4     4 C5   N    C3   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   C1   H4   H5
CONECT      N1     3 C8   C9   C11
CONECT      C7     3 C8   O    N
CONECT      C8     4 N1   C7   H6   H7
CONECT      N2     2 C10  C11
CONECT      C9     3 N1   C10  H8
CONECT      C10    3 N2   C9   H9
CONECT      C11    3 N1   N2   H10
CONECT      O      1 C7
CONECT      N      3 C4   C7   H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 C3   C1   H14  H15
CONECT      C1     4 C6   C2   C    H16
CONECT      C      4 C1   H17  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 N
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
END   
HET    483             35
HETNAM     483 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetam
HETNAM   2 483 ide
FORMUL      483    C12 H19 N3 O1

RESIDUE   484     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C48    4 C3   O49  H4   H5
CONECT      O49    2 C48  H6
CONECT      C52    4 C2   O53  H7   H8
CONECT      O53    2 C52  H9
CONECT      C10    4 C5   C27  H10  H11
CONECT      C27    4 C10  C14  H12  H13
CONECT      C14    3 C27  C17  C21
CONECT      C17    3 C14  C18  H14
CONECT      C18    3 C17  C19  C7
CONECT      C19    3 C18  C20  C8
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C14  C20  H16
CONECT      C8     4 C19  H17  H18  H19
CONECT      C7     3 C18  C9   C11
CONECT      C9     3 C7   C13  H20
CONECT      C11    3 C7   C12  C15
CONECT      C12    3 C11  C16  H21
CONECT      C13    3 C9   C16  H22
CONECT      C16    3 C12  C13  C24
CONECT      C15    4 C11  C22  H23  H24
CONECT      C24    4 C16  C25  C26  O2
CONECT      C25    4 C24  C29  H25  H26
CONECT      C26    4 C24  C28  H27  H28
CONECT      O2     2 C24  H29
CONECT      C28    4 C26  H30  H31  H32
CONECT      C29    4 C25  H33  H34  H35
CONECT      C22    4 C15  C23  H36  H37
CONECT      C23    4 C22  H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C48
CONECT      H5     1 C48
CONECT      H6     1 O49
CONECT      H7     1 C52
CONECT      H8     1 C52
CONECT      H9     1 O53
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C17
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 O2
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C23
END   
HET    484             74
HETNAM     484 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl
HETNAM   2 484 -2-propylbiphenyl-4-yl)pentan-3-ol
FORMUL      484    C31 H40 O3

RESIDUE   485     51
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  H101 H102
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C18    4 C14  C19  O23  H18
CONECT      C19    4 C18  C20  O24  H19
CONECT      C20    4 C19  C21  O25  H20
CONECT      C21    4 C20  C22  O26  H21
CONECT      C22    4 C21  O23  C27  H2
CONECT      O23    2 C18  C22
CONECT      O24    2 C19  H24
CONECT      O25    2 C20  H25
CONECT      O26    2 C21  H26
CONECT      C27    4 C22 H271 H272 H273
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H2     1 C22
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H26    1 O26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    485             51
HETSYN     485 SB-284485
HETNAM     485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-T
HETNAM   2 485 RIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID
FORMUL      485    C17 H24 N2 O8

RESIDUE   486     67
CONECT      O30    1 C2
CONECT      C2     3 O30  C1   C3
CONECT      C1     4 C2   C6  HC1A HC12
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C7   C5
CONECT      C7     4 C4   C8  HC71 HC72
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      C10    3 C5   C14  C9
CONECT      C14    4 C10  C18  C13 HC14
CONECT      C18    3 C14  C22  C26
CONECT      C22    3 C18  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  N27  C25
CONECT      N27    3 C24  C29  C28
CONECT      C29    4 N27 H291 H292 H293
CONECT      C28    4 N27 H281 H282 H283
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C18  C25 HC26
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C19  C17  C11
CONECT      C19    4 C12 H191 H192 H193
CONECT      C17    4 C12  C31  O3   C16
CONECT      C31    2 C17  C30
CONECT      C30    2 C31  C32
CONECT      C32    4 C30 H321 H322 H323
CONECT      O3     2 C17  HO3
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C11 H151 H152
CONECT      C11    4 C12  C15  C9  HC11
CONECT      C9     4 C10  C11  C8   HC9
CONECT      C8     4 C7   C9  HC81 HC82
CONECT     HC1A    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC14    1 C14
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO3    1 O3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HC11    1 C11
CONECT      HC9    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
END   
HET    486             67
HETSYN     486 RU-486; MIFEPRISTONE
HETNAM     486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PRO
HETNAM   2 486 P-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CY
HETNAM   3 486 CLOPENTA[A]PHENANTHREN-3-ONE
FORMUL      486    C29 H35 N O2

RESIDUE   487     43
CONECT      C4     3 N2   N3   N4
CONECT      C5     4 N3   H1   H2   H3
CONECT      C6     4 N3   H4   H5   H6
CONECT      N1     3 C3   H7   H8
CONECT      C7     4 C8   N5   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      N2     2 C4   C3
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C9   C11  H15  H16
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  N5   H19  H20
CONECT      N3     3 C4   C5   C6
CONECT      N4     2 C4   C2
CONECT      C3     3 N1   N2   N
CONECT      N      2 C3   C2
CONECT      C2     3 N4   N    C1
CONECT      C1     4 C2   C    N5   H21
CONECT      C      4 C1   H22  H23  H24
CONECT      N5     3 C7   C12  C1
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C1
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
END   
HET    487             43
HETNAM     487 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazi
HETNAM   2 487 ne-2,4-diamine
FORMUL      487    C13 H24 N6

RESIDUE   488     37
CONECT      C1     3 O1   C2   C6
CONECT      N1     2 C12  C14
CONECT      O1     2 C1   HO1
CONECT      S1     2 C12  C13
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C15  C17  C18
CONECT      S2     2 C15  C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 N1   S1   C6
CONECT      C13    4 S1   C14  H13 H13A
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 N2   S2   C14  H15
CONECT      C16    4 S2   C17  H16 H16A
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2   H18 H18A H18B
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 H161
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H161    1 O21
END   
HET    488             37
HETSYN     488 Pyochelin
HETNAM     488 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thi
HETNAM   2 488 azol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      488    C14 H16 N2 O3 S2

RESIDUE   489     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      F      1 C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   O    C    H5
CONECT      O      2 C1   H6
CONECT      C      4 C1   N    H7   H8
CONECT      N      3 C    H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 O
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N
CONECT      H10    1 N
END   
HET    489             21
HETNAM     489 (1S)-2-amino-1-(4-fluorophenyl)ethanol
FORMUL      489    C8 H10 F1 N1 O1

RESIDUE   48B     49
CONECT      F23    1 C17
CONECT      C17    3 F23  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N24  N21
CONECT      N24    3 C20  C30 HN24
CONECT      C30    3 N24  C29  C25
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  O31  C26
CONECT      O31    2 C27 HO31
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  H25
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  N16
CONECT      N16    3 C22  C11 HN16
CONECT      C11    3 N16  C10  C12
CONECT      C10    3 C11  C15  H10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N9
CONECT      C15    3 C10  C14  H15
CONECT      N9     3 C14  C7   HN9
CONECT      C7     3 N9   O8   C4
CONECT      O8     1 C7
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   CL1  C6
CONECT      CL1    1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H18    1 C18
CONECT     HN24    1 N24
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     HO31    1 O31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    48B             49
HETNAM     48B 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyri
HETNAM   2 48B midin-4-yl}amino)phenyl]benzamide
FORMUL      48B    C23 H17 Cl1 F1 N5 O2

RESIDUE   48C     40
CONECT      OAZ    1 CAU
CONECT      CAU    3 OAZ  NAT  NAW
CONECT      NAT    3 CAU  CAV  H1
CONECT      CAV    3 NAT  OBA  CAX
CONECT      OBA    1 CAV
CONECT      CAX    3 CAV  CAY  H2
CONECT      CAY    3 CAX  NAW  H3
CONECT      NAW    3 CAU  CAY  CBB
CONECT      CBB    4 NAW  OBE  CBD  H4
CONECT      OBE    2 CBB  CBF
CONECT      CBD    4 CBB  OBG  CBC  H5
CONECT      OBG    2 CBD  H6
CONECT      CBC    4 CBD  OBH  CBF  H7
CONECT      OBH    2 CBC  H8
CONECT      CBF    4 OBE  CBC  CAA  H9
CONECT      CAA    4 CBF  NAB  H10  H11
CONECT      NAB    3 CAA  C    H12
CONECT      C      3 NAB  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H13
CONECT      N      3 CA   H14  H15
CONECT      CB     4 CA   H17  H18  H19
CONECT      H1     1 NAT
CONECT      H2     1 CAX
CONECT      H3     1 CAY
CONECT      H4     1 CBB
CONECT      H5     1 CBD
CONECT      H6     1 OBG
CONECT      H7     1 CBC
CONECT      H8     1 OBH
CONECT      H9     1 CBF
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 NAB
CONECT      H13    1 CA
CONECT      H14    1 N
CONECT      H15    1 N
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CB
END   
HET    48C             40
HETNAM     48C 5'-(D-alanylamino)-5'-deoxyuridine
FORMUL      48C    C12 H18 N4 O6

RESIDUE   48D     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   O7   C8   H6
CONECT      O7     2 C6   HO7
CONECT      C8     4 C6   O9   C11  H8
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C2   C19  H20 H20A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    48D             48
HETNAM     48D (4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot
HETNAM   2 48D etradeca-4,9-dien-1-one
FORMUL      48D    C17 H28 O3

RESIDUE   48E     55
CONECT      OAG    1 CAB
CONECT      CAB    3 OAG  NAA  NAD
CONECT      NAA    3 CAB  CAC  H1
CONECT      CAC    3 NAA  OAH  CAE
CONECT      OAH    1 CAC
CONECT      CAE    3 CAC  CAF  H2
CONECT      CAF    3 CAE  NAD  H3
CONECT      NAD    3 CAB  CAF  CAI
CONECT      CAI    4 NAD  OAL  CAK  H4
CONECT      OAL    2 CAI  CAM
CONECT      CAK    4 CAI  OAN  CAJ  H5
CONECT      OAN    2 CAK  H6
CONECT      CAJ    4 CAK  OAO  CAM  H7
CONECT      OAO    2 CAJ  H8
CONECT      CAM    4 OAL  CAJ  CAP  H9
CONECT      CAP    4 CAM  NAQ  H10  H11
CONECT      NAQ    3 CAP  C    H12
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H13
CONECT      CB     4 CA   OG   H14  H15
CONECT      OG     2 CB   H16
CONECT      N      3 CA   CAY  NAX
CONECT      CAY    3 N    CBA  H17
CONECT      NAX    2 N    NAZ
CONECT      NAZ    2 NAX  CBA
CONECT      CBA    3 CAY  NAZ  CBB
CONECT      CBB    3 CBA  CBF  CBG
CONECT      CBF    3 CBB  CBD  H18
CONECT      CBD    3 CBF  CBC  H19
CONECT      CBC    3 CBD  CBE  H20
CONECT      CBE    3 CBC  CBG  H21
CONECT      CBG    3 CBB  CBE  H22
CONECT      H1     1 NAA
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 OAN
CONECT      H7     1 CAJ
CONECT      H8     1 OAO
CONECT      H9     1 CAM
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 NAQ
CONECT      H13    1 CA
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 OG
CONECT      H17    1 CAY
CONECT      H18    1 CBF
CONECT      H19    1 CBD
CONECT      H20    1 CBC
CONECT      H21    1 CBE
CONECT      H22    1 CBG
END   
HET    48E             55
HETNAM     48E 5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triaz
HETNAM   2 48E ol-1-yl)propanoyl]amino}uridine
FORMUL      48E    C20 H22 N6 O7

RESIDUE   48F     59
CONECT      O1A    2 PA   H1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O5D  O2B
CONECT      O1B    1 PB
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D  H2   H3
CONECT      C4D    4 C5D  O4D  C3D  H4
CONECT      O4D    2 C4D  H5
CONECT      C3D    4 C4D  C2D  O3D  H6
CONECT      C2D    3 C3D  C1D  O2D
CONECT      C1D    4 C2D  O1D  H7   H8
CONECT      O1D    2 C1D  H9
CONECT      O2D    1 C2D
CONECT      O3D    2 C3D  H10
CONECT      O2B    2 PB   H11
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H12  H13
CONECT      C4'    4 C5'  O4'  C3'  H14
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H15
CONECT      C2'    4 C1'  O2'  C3'  H16
CONECT      O2'    2 C2'  H17
CONECT      C3'    4 C4'  C2'  O3'  H18
CONECT      O3'    2 C3'  H19
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H20
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H21  H22
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H23
CONECT      N3     2 C4   C2
xxCONECT      H1     1 O1A
CONECT      H2     1 C5D
CONECT      H3     1 C5D
CONECT      H4     1 C4D
CONECT      H5     1 O4D
CONECT      H6     1 C3D
CONECT      H7     1 C1D
CONECT      H8     1 C1D
CONECT      H9     1 O1D
CONECT      H10    1 O3D
xxCONECT      H11    1 O2B
CONECT      H12    1 C5'
CONECT      H13    1 C5'
CONECT      H14    1 C4'
CONECT      H15    1 C1'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C8
CONECT      H21    1 N6
CONECT      H22    1 N6
CONECT      H23    1 C2
END   
HET    48F             59
HETNAM     48F [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 48F oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5
HETNAM   3 48F -tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosph
HETNAM   4 48F ate
FORMUL      48F    C15 H23 N5 O14 P2

RESIDUE   48G    179
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CAZ    4 CAY  H6   H7   H8
CONECT      CAY    4 CAZ  CAX  H9   H10
CONECT      CAX    4 CAY  CAW  H11  H12
CONECT      CAW    4 CAX  CAV  H13  H14
CONECT      CAV    4 CAW  CAU  H15  H16
CONECT      CAU    4 CAV  CAT  H17  H18
CONECT      CAT    4 CAU  CAS  H19  H20
CONECT      CAS    4 CAT  CAR  H21  H22
CONECT      CAR    4 CAS  CAQ  H23  H24
CONECT      CAQ    4 CAR  CAP  H25  H26
CONECT      CAP    4 CAQ  CAO  H27  H28
CONECT      CAO    4 CAP  CAN  H29  H30
CONECT      CAN    4 CAO  CAM  H31  H32
CONECT      CAM    4 CAN  CAL  H33  H34
CONECT      CAL    4 CAM  CAK  H35  H36
CONECT      CAK    4 CAL  CAJ  H37  H38
CONECT      CAJ    4 CAK  CAI  H39  H40
CONECT      CAI    4 CAJ  CAH  H41  H42
CONECT      CAH    4 CAI  CAG  H43  H44
CONECT      CAG    4 CAH  CAF  H45  H46
CONECT      CAF    4 CAG  CAE  H47  H48
CONECT      CAE    4 CAF  CAD  H49  H50
CONECT      CAD    4 CAE  CAC  H51  H52
CONECT      CAC    4 CAD  CAB  H53  H54
CONECT      CAB    4 CAC  CAA  H55  H56
CONECT      CAA    3 CAB  OBA  NBG
CONECT      OBA    1 CAA
CONECT      NBG    3 CAA  CBE  H57
CONECT      CBE    4 NBG  CBI  CBB  H58
CONECT      CBI    4 CBE  OBK  CBM  H59
CONECT      OBK    2 CBI  H60
CONECT      CBM    4 CBI  OBO  CBQ  H61
CONECT      OBO    2 CBM  H62
CONECT      CBQ    4 CBM  CBS  H63  H64
CONECT      CBS    4 CBQ  CBV  H65  H66
CONECT      CBV    4 CBS  CBW  H67  H68
CONECT      CBW    4 CBV  CBX  H69  H70
CONECT      CBX    4 CBW  CBY  H71  H72
CONECT      CBY    4 CBX  CBZ  H73  H74
CONECT      CBZ    4 CBY  CCA  H75  H76
CONECT      CCA    4 CBZ  CCB  H77  H78
CONECT      CCB    4 CCA  CCC  H79  H80
CONECT      CCC    4 CCB  CCD  H81  H82
CONECT      CCD    4 CCC  CCE  H83  H84
CONECT      CCE    4 CCD  CCF  H85  H86
CONECT      CCF    4 CCE  CCG  H87  H88
CONECT      CCG    4 CCF  H89  H90  H91
CONECT      CBB    4 CBE  O1   H92  H93
CONECT      O1     2 CBB  C1
CONECT      C1     4 O1   O5   C2   H94
CONECT      O5     2 C5   C1
CONECT      C2     4 C3   C1   O2   H95
CONECT      O2     2 C2   H96
CONECT      O3     2 C3   H97
CONECT      O4     2 C4   H98
CONECT      O6     2 C6   CCH
CONECT      CCH    3 O6   OCT  NCS
CONECT      OCT    1 CCH
CONECT      NCS    3 CCH  CCR  H99
CONECT      CCR    3 NCS  CCI  CCQ
CONECT      CCI    3 CCR  CCJ  CCN
CONECT      CCJ    3 CCI  CCK H100
CONECT      CCK    3 CCJ  CCL H101
CONECT      CCL    3 CCK  CCM H102
CONECT      CCM    3 CCL  CCN H103
CONECT      CCN    3 CCI  CCM  CCO
CONECT      CCO    3 CCN  CCP H104
CONECT      CCP    3 CCO  CCQ H105
CONECT      CCQ    3 CCR  CCP H106
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CAP
CONECT      H28    1 CAP
CONECT      H29    1 CAO
CONECT      H30    1 CAO
CONECT      H31    1 CAN
CONECT      H32    1 CAN
CONECT      H33    1 CAM
CONECT      H34    1 CAM
CONECT      H35    1 CAL
CONECT      H36    1 CAL
CONECT      H37    1 CAK
CONECT      H38    1 CAK
CONECT      H39    1 CAJ
CONECT      H40    1 CAJ
CONECT      H41    1 CAI
CONECT      H42    1 CAI
CONECT      H43    1 CAH
CONECT      H44    1 CAH
CONECT      H45    1 CAG
CONECT      H46    1 CAG
CONECT      H47    1 CAF
CONECT      H48    1 CAF
CONECT      H49    1 CAE
CONECT      H50    1 CAE
CONECT      H51    1 CAD
CONECT      H52    1 CAD
CONECT      H53    1 CAC
CONECT      H54    1 CAC
CONECT      H55    1 CAB
CONECT      H56    1 CAB
CONECT      H57    1 NBG
CONECT      H58    1 CBE
CONECT      H59    1 CBI
CONECT      H60    1 OBK
CONECT      H61    1 CBM
CONECT      H62    1 OBO
CONECT      H63    1 CBQ
CONECT      H64    1 CBQ
CONECT      H65    1 CBS
CONECT      H66    1 CBS
CONECT      H67    1 CBV
CONECT      H68    1 CBV
CONECT      H69    1 CBW
CONECT      H70    1 CBW
CONECT      H71    1 CBX
CONECT      H72    1 CBX
CONECT      H73    1 CBY
CONECT      H74    1 CBY
CONECT      H75    1 CBZ
CONECT      H76    1 CBZ
CONECT      H77    1 CCA
CONECT      H78    1 CCA
CONECT      H79    1 CCB
CONECT      H80    1 CCB
CONECT      H81    1 CCC
CONECT      H82    1 CCC
CONECT      H83    1 CCD
CONECT      H84    1 CCD
CONECT      H85    1 CCE
CONECT      H86    1 CCE
CONECT      H87    1 CCF
CONECT      H88    1 CCF
CONECT      H89    1 CCG
CONECT      H90    1 CCG
CONECT      H91    1 CCG
CONECT      H92    1 CBB
CONECT      H93    1 CBB
CONECT      H94    1 C1
CONECT      H95    1 C2
CONECT      H96    1 O2
CONECT      H97    1 O3
CONECT      H98    1 O4
CONECT      H99    1 NCS
CONECT     H100    1 CCJ
CONECT     H101    1 CCK
CONECT     H102    1 CCL
CONECT     H103    1 CCM
CONECT     H104    1 CCO
CONECT     H105    1 CCP
CONECT     H106    1 CCQ
END   
HET    48G            179
HETNAM     48G N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcar
HETNAM   2 48G bamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hex
HETNAM   3 48G acosanamide
FORMUL      48G    C61 H106 N2 O10

RESIDUE   48H     63
CONECT      C1     3 N3   N4   H1
CONECT      C2     3 C3   N2   N3
CONECT      C3     3 C2   C4   N6
CONECT      C4     3 C3   N4   N5
CONECT      C5     3 N2   N6   H2
CONECT      O1     2 P1   H3
CONECT      P1     4 O1   O2   O3   O11
CONECT      O2     1 P1
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O5   O6
CONECT      O4     2 P2   H4
CONECT      O5     1 P2
CONECT      O6     2 P2   C6
CONECT      C6     4 O6   C7   H5   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   H8
CONECT      C8     3 C7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  N1
CONECT      C10    4 C9   H9   H10  H11
CONECT      N1     2 C9   C11
CONECT      C11    4 N1   C12  H12  H13
CONECT      C12    3 C11  O9   O10
CONECT      O9     2 C12  H14
CONECT      O10    1 C12
CONECT      O11    2 P1   C13
CONECT      C13    4 O11  C14  H15  H16
CONECT      C14    4 C13  C15  O14  H17
CONECT      C15    4 C14  O12  C16  H18
CONECT      O12    2 C15  H19
CONECT      C16    4 C15  O13  C17  H20
CONECT      O13    2 C16  H21
CONECT      C17    4 C16  O14  N2   H22
CONECT      O14    2 C14  C17
CONECT      N2     3 C2   C5   C17
CONECT      N3     2 C1   C2
CONECT      N4     2 C1   C4
CONECT      N5     3 C4   H23  H24
CONECT      N6     2 C3   C5
CONECT      H1     1 C1
CONECT      H2     1 C5
xxCONECT      H3     1 O1
xxCONECT      H4     1 O4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 O9
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 O12
CONECT      H20    1 C16
CONECT      H21    1 O13
CONECT      H22    1 C17
CONECT      H23    1 N5
CONECT      H24    1 N5
END   
HET    48H             63
HETNAM     48H 2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3
HETNAM   2 48H ,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl
HETNAM   3 48H ]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene
HETNAM   4 48H -pentan-2-ylidene]amino]ethanoic acid
FORMUL      48H    C17 H24 N6 O14 P2

RESIDUE   48I     33
CONECT      CL     1 C10
CONECT      C10    3 CL   C8   C19
CONECT      C8     3 C10  N16  C7
CONECT      N16    3 C8   O18  O17
CONECT      O18    1 N16
CONECT      O17    1 N16
CONECT      C7     3 C8   C1   H1
CONECT      C19    3 C10  C15  H2
CONECT      C15    3 C19  C1   H3
CONECT      C1     3 C7   C15  C3
CONECT      C3     4 C1   N5   H4   H5
CONECT      N5     3 C3   C20  C6
CONECT      C20    3 N5   O4   N2
CONECT      O4     1 C20
CONECT      N2     3 C20  C13  C22
CONECT      C13    4 N2   C11  H6   H7
CONECT      C11    3 C13  O14  O9
CONECT      O14    2 C11  H8
CONECT      O9     1 C11
CONECT      C22    3 N2   C23  H9
CONECT      C23    3 C22  C6   H10
CONECT      C6     3 N5   C23  O21
CONECT      O21    1 C6
CONECT      H1     1 C7
CONECT      H2     1 C19
CONECT      H3     1 C15
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 O14
CONECT      H9     1 C22
CONECT      H10    1 C23
END   
HET    48I             33
HETNAM     48I [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimi
HETNAM   2 48I din-1(2H)-yl]acetic acid
FORMUL      48I    C13 H10 Cl1 N3 O6

RESIDUE   48J     10
CONECT      C02    3 C04  O01  O03
CONECT      C04    4 C02  O05  O06  H4
CONECT      O01    1 C02
CONECT      O03    2 C02  H1
CONECT      O05    2 C04  H2
CONECT      O06    2 C04  H3
CONECT      H1     1 O03
CONECT      H2     1 O05
CONECT      H3     1 O06
CONECT      H4     1 C04
END   
HET    48J             10
HETSYN     48J glyoxylate hydrate
HETNAM     48J dihydroxyacetic acid
FORMUL      48J    C2 H4 O4

RESIDUE   48K     49
CONECT      S      4 O1   N2   O2   C5
CONECT      C1     4 H1   H1A  H1B  N1
CONECT      O1     1 S
CONECT      C2     4 H2   H2A  H2B  N1
CONECT      N2     3 S    C4   HN2
CONECT      O2     1 S
CONECT      C3     4 C4   H3   H3A  N1
CONECT      N3     3 C8   C9   HN3
CONECT      O3     1 C11
CONECT      C4     4 N2   C3   H4   H4A
CONECT      N4     3 C11  C12  HN4
CONECT      C5     3 S    C6   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   C18
CONECT      C9     3 N3   C10  H9
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 O3   N4   C10
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C10  C12  C16
CONECT      C18    3 C8   C19  H18
CONECT      C19    3 C5   C18  H19
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      N1     3 C1   C2   C3
END   
HET    48K             49
HETNAM     48K N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3
HETNAM   2 48K H-indol-3-ylidene)methyl]amino}benzenesulfonamide
FORMUL      48K    C19 H22 N4 O3 S1

RESIDUE   48L     70
CONECT      N      2 C6   C7
CONECT      CG1    3 CD1  CD2  C8
CONECT      CG2    3 CD3  CD4  C7
CONECT      CG3    3 CD5  CD6  C6
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CD3    3 CG2  CE4  HD3
CONECT      CD4    3 CG2  CE3  F
CONECT      CD5    3 CG3  CE5  HD5
CONECT      CD6    3 CG3  CE6  O6
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CE3    3 CD4  CZ2  HE3
CONECT      CE4    3 CD3  CZ2  BR
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CE6    3 CD6  CZ3  HE6
CONECT      CZ1    3 CE1  CE2  CL
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CZ3    3 CE5  CE6  O3
CONECT      CL     1 CZ1
CONECT      CM1    4 O3  HM11 HM12 HM13
CONECT      CM2    4 C9  HM21 HM22 HM23
CONECT      CM3    4 C9  HM31 HM32 HM33
CONECT      C1     3 N1   O1   C4
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      N2     3 C3   C4   C5
CONECT      C3     4 C2   N2   H31  H32
CONECT      N3     3 C5   C6   C8
CONECT      O3     2 CZ3  CM1
CONECT      C4     4 C1   N2   H41  H42
CONECT      C5     3 N2   N3   O5
CONECT      O5     1 C5
CONECT      C6     3 N    CG3  N3
CONECT      O6     2 CD6  C9
CONECT      C7     4 N    CG2  C8   H7
CONECT      C8     4 CG1  N3   C7   H8
CONECT      C9     4 CM2  CM3  O6   H9
CONECT      BR     1 CE4
CONECT      F      1 CD4
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD5    1 CD5
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
CONECT      HZ2    1 CZ2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    48L             70
HETNAM     48L 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chloropheny
HETNAM   2 48L l)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1
HETNAM   3 48L H-imidazol-1-yl}carbonyl)piperazin-2-one
FORMUL      48L    C30 H29 Br1 Cl1 F1 N4 O4

RESIDUE   48M     67
CONECT      N      2 C6   C7
CONECT      CG1    3 CD1  CD2  C8
CONECT      CG2    3 CD3  CD4  C7
CONECT      CG3    3 CD5  CD6  C6
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CD5    3 CG3  CE5  HD5
CONECT      CD6    3 CG3  CE6  O6
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  CL1
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CE6    3 CD6  CZ3  HE6
CONECT      CZ1    3 CE1  CE2  CL2
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CZ3    3 CE5  CE6  CM1
CONECT      CL2    1 CZ1
CONECT      CL1    1 CE4
CONECT      CM1    2 CZ3  NM1
CONECT      CM2    4 C9  HM21 HM22 HM23
CONECT      CM3    4 C9  HM31 HM32 HM33
CONECT      NM1    1 CM1
CONECT      C1     3 N1   O1   C4
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      N2     3 C3   C4   C5
CONECT      C3     4 C2   N2   H31  H32
CONECT      N3     3 C5   C6   C8
CONECT      C4     4 C1   N2   H41  H42
CONECT      C5     3 N2   N3   O5
CONECT      O5     1 C5
CONECT      C6     3 N    CG3  N3
CONECT      O6     2 CD6  C9
CONECT      C7     4 N    CG2  C8   H7
CONECT      C8     4 CG1  N3   C7   H8
CONECT      C9     4 CM2  CM3  O6   H9
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
CONECT      HZ2    1 CZ2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    48M             67
HETNAM     48M 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-o
HETNAM   2 48M xidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol
HETNAM   3 48M -2-yl]-3-propan-2-yloxy-benzenecarbonitrile
FORMUL      48M    C30 H27 Cl2 N5 O3

RESIDUE   48N     63
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O11
CONECT      O2     2 P1   H1
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O5   O6
CONECT      O4     2 P2   H2
CONECT      O5     1 P2
CONECT      O6     2 P2   C1
CONECT      C1     4 O6   C2   H3   H4
CONECT      C2     4 C1   O7   C3   H5
CONECT      O7     2 C2   H6
CONECT      C3     3 C2   O8   C4
CONECT      O8     1 C3
CONECT      C4     4 C3   C5   N1   H7
CONECT      C5     4 C4   H8   H9   H10
CONECT      N1     2 C4   C6
CONECT      C6     3 N1   C7   H11
CONECT      C7     3 C6   O9   O10
CONECT      O9     2 C7   H12
CONECT      O10    1 C7
CONECT      O11    2 P1   C8
CONECT      C8     4 O11  C9   H13  H14
CONECT      C9     4 C8   C10  O14  H15
CONECT      C10    4 C9   O12  C11  H16
CONECT      O12    2 C10  H17
CONECT      C11    4 C10  O13  C12  H18
CONECT      O13    2 C11  H19
CONECT      C12    4 C11  O14  N2   H20
CONECT      O14    2 C9   C12
CONECT      N2     3 C12  C13  C17
CONECT      C13    3 N2   N3   C16
CONECT      N3     2 C13  C14
CONECT      C14    3 N3   N4   H21
CONECT      N4     2 C14  C15
CONECT      C15    3 N4   N5   C16
CONECT      N5     3 C15  H22  H23
CONECT      C16    3 C13  C15  N6
CONECT      N6     2 C16  C17
CONECT      C17    3 N2   N6   H24
xxCONECT      H1     1 O2
xxCONECT      H2     1 O4
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 O7
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 O9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 O12
CONECT      H18    1 C11
CONECT      H19    1 O13
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 N5
CONECT      H23    1 N5
CONECT      H24    1 C17
END   
HET    48N             63
HETNAM     48N (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl
HETNAM   2 48N )-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phospho
HETNAM   3 48N ryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylid
HETNAM   4 48N ene-pentan-2-yl]iminoethanoic acid
FORMUL      48N    C17 H24 N6 O14 P2

RESIDUE   48O     41
CONECT      N1     2 C11  N5
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N3
CONECT      N2     3 C1   C2   H1
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N3   H3
CONECT      N3     3 C1   C4   C5
CONECT      C5     4 N3   O3   C6   H4
CONECT      O3     2 C5   C8
CONECT      C6     4 C5   O4   C7   H5
CONECT      O4     2 C6   H6
CONECT      C7     4 C6   O5   C8   H7
CONECT      O5     2 C7   H8
CONECT      C8     4 O3   C7   C9   H9
CONECT      C9     4 C8   N4   H10  H11
CONECT      N4     3 C9   C10  H12
CONECT      C10    3 N4   O6   C11
CONECT      O6     1 C10
CONECT      C11    4 N1   C10  C12  H14
CONECT      C12    4 C11  H15  H16  H17
CONECT      N5     2 N1   NAX
CONECT      H1     1 N2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 O4
CONECT      H7     1 C7
CONECT      H8     1 O5
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 N4
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      NAX    2 N5   H13
CONECT      H13    1 NAX
END   
HET    48O             41
HETNAM     48O 5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propan
HETNAM   2 48O oyl]amino}uridine
FORMUL      48O    C12 H17 N6 O6 1+

RESIDUE   48P     26
CONECT      OAE    2 CAM  HAE
CONECT      CAM    4 OAE  CAL  CAK  HAM
CONECT      CAL    4 CAM  OAD  CAI  HAL
CONECT      OAD    2 CAL  HAD
CONECT      CAI    4 CAL  CAN HAI1 HAI2
CONECT      CAN    4 CAI  CAJ  OAF  CAG
CONECT      CAJ    3 CAN  OAC  OAA
CONECT      OAC    1 CAJ
CONECT      OAA    2 CAJ  HAA
CONECT      OAF    2 CAN  HAF
CONECT      CAG    3 CAN  CAK  HAG
CONECT      CAK    3 CAM  CAG  CAH
CONECT      CAH    4 CAK  OAB HAH1 HAH2
CONECT      OAB    2 CAH  HAB
CONECT      HAE    1 OAE
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAD    1 OAD
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAA    1 OAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAB    1 OAB
END   
HET    48P             26
HETNAM     48P (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-e
HETNAM   2 48P ne-1-carboxylic acid
FORMUL      48P    C8 H12 O6

RESIDUE   48Q     99
CONECT      OAW    1 CAV
CONECT      CAV    3 OAW  CAU  NAX
CONECT      CAU    3 CAV  CAH  CAT
CONECT      CAH    3 CAU  CAG  H1
CONECT      CAT    3 CAU  CAJ  H2
CONECT      CAJ    3 CAT  CAK  CAI
CONECT      CAK    3 CAJ  NAM  OAL
CONECT      NAM    3 CAK  CAN  CAQ
CONECT      CAN    4 NAM  CAO  H3   H4
CONECT      CAO    4 CAN  CAP  H5   H6
CONECT      CAP    4 CAO  H7   H8   H9
CONECT      CAQ    4 NAM  CAR  H10  H11
CONECT      CAR    4 CAQ  CAS  H12  H13
CONECT      CAS    4 CAR  H14  H15  H16
CONECT      OAL    1 CAK
CONECT      CAI    3 CAJ  CAG  H17
CONECT      CAG    3 CAH  CAI  NAF
CONECT      NAF    3 CAG  CAE  CAA
CONECT      CAE    4 NAF  CAD  H18  H19
CONECT      CAD    4 CAE  CAC  H20  H21
CONECT      CAC    4 CAD  CAB  H22  H23
CONECT      CAB    4 CAC  CAA  H24  H25
CONECT      CAA    4 NAF  CAB  H26  H27
CONECT      NAX    3 CAV  CAY  H28
CONECT      CAY    3 NAX  CAZ  CBG
CONECT      CAZ    3 CAY  CBA  H29
CONECT      CBA    3 CAZ  CBF  CBB
CONECT      CBF    3 CBA  CBE  H30
CONECT      CBE    3 CBF  CBD  H31
CONECT      CBD    3 CBE  CBC  H32
CONECT      CBC    3 CBD  CBB  H33
CONECT      CBB    3 CBA  CBC  H34
CONECT      CBG    4 CAY  OBH  CBI  H35
CONECT      OBH    2 CBG  H36
CONECT      CBI    4 CBG  NBJ  H37  H38
CONECT      NBJ    3 CBI  CBK  H39
CONECT      CBK    4 NBJ  CBL  CBM  CBN
CONECT      CBL    4 CBK  H41  H42  H43
CONECT      CBM    4 CBK  H44  H45  H46
CONECT      CBN    3 CBK  CBP  CBO
CONECT      CBP    3 CBN  CBQ  H47
CONECT      CBQ    3 CBP  CBR  OBT
CONECT      CBR    3 CBQ  CBS  H48
CONECT      CBS    3 CBR  CBO  H49
CONECT      CBO    3 CBN  CBS  H50
CONECT      OBT    2 CBQ  CBU
CONECT      CBU    4 OBT  H51  H52  H53
CONECT      H1     1 CAH
CONECT      H2     1 CAT
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAI
CONECT      H18    1 CAE
CONECT      H19    1 CAE
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAC
CONECT      H23    1 CAC
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 NAX
CONECT      H29    1 CAZ
CONECT      H30    1 CBF
CONECT      H31    1 CBE
CONECT      H32    1 CBD
CONECT      H33    1 CBC
CONECT      H34    1 CBB
CONECT      H35    1 CBG
CONECT      H36    1 OBH
CONECT      H37    1 CBI
CONECT      H38    1 CBI
CONECT      H39    1 NBJ
CONECT      H41    1 CBL
CONECT      H42    1 CBL
CONECT      H43    1 CBL
CONECT      H44    1 CBM
CONECT      H45    1 CBM
CONECT      H46    1 CBM
CONECT      H47    1 CBP
CONECT      H48    1 CBR
CONECT      H49    1 CBS
CONECT      H50    1 CBO
CONECT      H51    1 CBU
CONECT      H52    1 CBU
CONECT      H53    1 CBU
END   
HET    48Q             99
HETNAM     48Q ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylam
HETNAM   2 48Q ino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-y
HETNAM   3 48Q l-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
FORMUL      48Q    C39 H52 N4 O4

RESIDUE   48R     43
CONECT      O21    1 C19
CONECT      C19    3 O21  N20  C17
CONECT      N20    3 C19  S22  H1
CONECT      S22    4 N20  O23  C24  O25
CONECT      O23    1 S22
CONECT      C24    4 S22  H2   H3   H4
CONECT      O25    1 S22
CONECT      C17    4 C19  C18  C16  H5
CONECT      C18    4 C17  H6   H7   H8
CONECT      C16    4 C17  O15  H9   H10
CONECT      O15    2 C16  N14
CONECT      N14    2 O15  C07
CONECT      C07    3 N14  C08  C03
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  C02
CONECT      C10    3 C09  C11  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C08  C12  H14
CONECT      C02    3 C09  C03  C01
CONECT      C03    3 C07  C02  C04
CONECT      C01    3 C02  C06  H15
CONECT      C06    3 C01  C05  H16
CONECT      C05    3 C06  C04  H17
CONECT      C04    3 C03  C05  H18
CONECT      H1     1 N20
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C01
CONECT      H16    1 C06
CONECT      H17    1 C05
CONECT      H18    1 C04
END   
HET    48R             43
HETNAM     48R (2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(met
HETNAM   2 48R hylsulfonyl)propanamide
FORMUL      48R    C18 H18 N2 O4 S1

RESIDUE   48S     37
CONECT      C11    4 N9   H1   H2   H3
CONECT      C13    3 C14  C15  C2
CONECT      C14    3 C13  C17  H4
CONECT      C15    3 C13  C16  H5
CONECT      C16    3 C15  C18  H6
CONECT      O5     2 P4   H7
CONECT      P4     4 O5   O7   O6   C1
CONECT      O7     1 P4
CONECT      O6     2 P4   H8
CONECT      C1     4 P4   C2   H9   H10
CONECT      C2     4 C13  C1   C3   H11
CONECT      C3     4 C2   C8   H12  H13
CONECT      C8     3 C3   N9   O12
CONECT      N9     3 C11  C8   O10
CONECT      O10    2 N9   H14
CONECT      O12    1 C8
CONECT      C18    3 C16  C19  C17
CONECT      C19    4 C18  H15  H16  H17
CONECT      C17    3 C14  C18  H18
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
xxCONECT      H7     1 O5
xxCONECT      H8     1 O6
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 O10
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C17
END   
HET    48S             37
HETNAM     48S [(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxo
HETNAM   2 48S butyl]phosphonic acid
FORMUL      48S    C12 H18 N1 O5 P1

RESIDUE   48T     62
CONECT      N1     3 CA1 H11N H12N
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      O12    1 C1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C13
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CE4    3 CZ4  CD4  HE4
CONECT      CD4    3 CE4  CG4  HD4
CONECT      CG4    3 CD4  CB4  HG4
CONECT      CB4    3 CG4  CH4  HB4
CONECT      CH4    3 CZ4  CB4  CH5
CONECT      CH5    3 CH4  CB5  CZ5
CONECT      CB5    3 CH5  CG5  HB5
CONECT      CG5    3 CB5  CD5  HG5
CONECT      CD5    3 CG5  CE5  C14
CONECT      CE5    3 CD5  CZ5  HE5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      O5     1 C14
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      C13    4 SG2  C14 H131 H132
CONECT      O31    1 C3
CONECT      C14    3 CD5  O5   C13
CONECT      O32    2 C3   H32
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H11    1 O11
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H3     1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HB4    1 CB4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HB5    1 CB5
CONECT      HE5    1 CE5
CONECT      HG5    1 CG5
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    48T             62
HETNAM     48T L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cyste
HETNAM   2 48T inylglycine
FORMUL      48T    C24 H27 N3 O7 S1

RESIDUE   48U     49
CONECT      C8     4 N3   H1   H2   H3
CONECT      C5     3 C6   C4   H4
CONECT      C6     3 C5   S1   H5
CONECT      N1     3 C12  S1   H6
CONECT      C2     3 C1   C3   H7
CONECT      N3     3 C8   C7   C28
CONECT      C4     3 C5   S2   C3
CONECT      C7     4 N3   H8   H9   H10
CONECT      C28    3 N3   O4   C27
CONECT      O4     1 C28
CONECT      C27    3 C28  C26  C24
CONECT      C26    3 C27  C22  H11
CONECT      C22    3 C26  F1   C15
CONECT      F1     1 C22
CONECT      C15    3 C22  C21  N2
CONECT      C21    3 C15  C24  H12
CONECT      C24    3 C27  C21  H13
CONECT      N2     3 C15  C50  C14
CONECT      C50    3 N2   O3   C12
CONECT      O3     1 C50
CONECT      C12    4 N1   C50  C13  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 N2   C13  H17  H18
CONECT      S1     4 C6   N1   O2   O1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      S2     2 C4   C1
CONECT      C1     3 C2   S2   CL1
CONECT      CL1    1 C1
CONECT      C3     3 C2   C4   H19
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 N1
CONECT      H7     1 C2
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C26
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C3
END   
HET    48U             49
HETSYN     48U GTC000101
HETNAM     48U 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfo
HETNAM   2 48U nyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylb
HETNAM   3 48U enzamide
FORMUL      48U    C19 H19 Cl1 F1 N3 O4 S2

RESIDUE   48V     21
CONECT      O10    1 C09
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  C03  C06  H4
CONECT      C03    3 C02  O04  N05
CONECT      O04    1 C03
CONECT      N05    3 C03  H5   H6
CONECT      C06    4 C02  S07  H7   H8
CONECT      S07    2 C06  C08
CONECT      C08    4 S07  C09  H9   H10
CONECT      C09    3 O10  C08  O1
CONECT      O1     2 C09  H11
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C02
CONECT      H5     1 N05
CONECT      H6     1 N05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 O1
END   
HET    48V             21
HETNAM     48V {[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
FORMUL      48V    C5 H10 N2 O3 S1

RESIDUE   48W     61
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   C24  H4
CONECT      N3     3 C2   C4   C22
CONECT      C4     4 N3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   N7   C22  H9
CONECT      N7     3 C6   S8   H10
CONECT      S8     4 N7   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C21
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  CL1  C18
CONECT      CL1    1 C16
CONECT      C18    3 C16  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C14  C19  C21
CONECT      C21    3 C11  C20  H16
CONECT      C22    3 N3   C6   O23
CONECT      O23    1 C22
CONECT      C24    3 C2   O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C34
CONECT      C27    4 N26  C28  H17  H18
CONECT      C28    4 C27  N29  H19  H20
CONECT      N29    3 C28  C30  C31
CONECT      C30    4 N29  H21  H22  H23
CONECT      C31    3 N29  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C34  H24  H25
CONECT      C34    4 N26  C33  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 N7
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
END   
HET    48W             61
HETSYN     48W GTC000398
HETNAM     48W 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan
HETNAM   2 48W -1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthale
HETNAM   3 48W ne-2-sulf onamide
FORMUL      48W    C23 H27 Cl1 N4 O5 S1

RESIDUE   48X     17
CONECT      P      4 O4P  O2P  O3P  O1P
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O4P    2 P    H2
CONECT      O2P    2 P    H3
CONECT      O3P    1 P
CONECT      O1P    2 P    C3
CONECT      C3     4 O1P  C2   H4   H5
CONECT      C2     4 C3   C1   H6   H7
CONECT      C1     3 O1   O2   C2
CONECT      H1     1 O1
xxCONECT      H2     1 O4P
xxCONECT      H3     1 O2P
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C2
END   
HET    48X             17
HETNAM     48X 3-(phosphonooxy)propanoic acid
FORMUL      48X    C3 H7 O6 P1

RESIDUE   48Y     24
CONECT      OAB    2 CAK  H1
CONECT      CAK    3 OAB  OAF  CAM
CONECT      OAF    1 CAK
CONECT      CAM    4 CAK  OAD  CAN  H2
CONECT      OAD    2 CAM  H3
CONECT      CAN    4 CAM  CAL  CAI  H4
CONECT      CAL    3 CAN  OAG  OAC
CONECT      OAG    2 CAL  H5
CONECT      OAC    1 CAL
CONECT      CAI    4 CAN  CAH  H6   H7
CONECT      CAH    4 CAI  CAJ  H8   H9
CONECT      CAJ    3 CAH  OAE  OAA
CONECT      OAE    1 CAJ
CONECT      OAA    2 CAJ  H10
CONECT      H1     1 OAB
CONECT      H2     1 CAM
CONECT      H3     1 OAD
CONECT      H4     1 CAN
CONECT      H5     1 OAG
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 OAA
END   
HET    48Y             24
HETNAM     48Y (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
FORMUL      48Y    C7 H10 O7

RESIDUE   48Z     24
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  SP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H52  H51
CONECT      O5     2 P    C5
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      SP3    2 P   HSP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
xxCONECT     HOP2    1 OP2
CONECT     HSP3    1 SP3
CONECT      HO1    1 O1
CONECT      H1     1 C1
END   
HET    48Z             24
HETNAM     48Z 2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuran
HETNAM   2 48Z ose
FORMUL      48Z    C5 H10 F1 O6 P1 S1

RESIDUE   490     55
CONECT      C4     3 C3   N5   H1
CONECT      C7     4 N5   H2   H3   H4
CONECT      C8     3 C3   C12  C9
CONECT      C10    3 C11  N13  O32
CONECT      C17    3 C20  C16  H5
CONECT      C20    3 C17  C18  H6
CONECT      C21    3 C19  C16  H7
CONECT      C22    3 C25  C18  C27
CONECT      C24    3 C25  C23  H8
CONECT      C26    3 C23  C27  N30
CONECT      C25    3 C22  C24  H9
CONECT      C19    3 C21  C18  H10
CONECT      C23    3 C24  C26  H11
CONECT      C29    3 N28  N30  H12
CONECT      C18    3 C20  C22  C19
CONECT      C3     3 C4   C8   C2
CONECT      C27    3 C22  C26  N28
CONECT      C16    3 C17  C21  O15
CONECT      C2     3 C3   C1   N6
CONECT      C12    3 C8   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C9     3 C8   N13  H15
CONECT      C31    4 N30  H16  H17  H18
CONECT      C14    4 N13  H19  H20  H21
CONECT      C1     4 C2   O15  H22  H23
CONECT      N28    2 C29  C27
CONECT      N6     2 C2   N5
CONECT      N5     3 C4   C7   N6
CONECT      N30    3 C26  C29  C31
CONECT      N13    3 C10  C9   C14
CONECT      O32    1 C10
CONECT      O15    2 C16  C1
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C29
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C9
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C1
CONECT      H23    1 C1
END   
HET    490             55
HETNAM     490 1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-
HETNAM   2 490 yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
FORMUL      490    C25 H23 N5 O2

RESIDUE   491     44
CONECT      C01    4 C02  H1A  H2A  H3A
CONECT      C02    4 C01  C03  O3   H4A
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H5A
CONECT      O05    1 C03
CONECT      O3     2 C02  C3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   P17
CONECT      P17    4 O1   O18  O19  O20
CONECT      O18    2 P17  H15
CONECT      O19    2 P17  H16
CONECT      O20    1 P17
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      H1A    1 C01
CONECT      H2A    1 C01
CONECT      H3A    1 C01
CONECT      H4A    1 C02
CONECT      H5A    1 O04
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
xxCONECT      H15    1 O18
xxCONECT      H16    1 O19
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    491             44
HETSYN     491 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-p
HETSYN   2 491 hosphono-alpha-D-glucopyranose; N-acetyl-3-O-[(1R)-1-ca
HETSYN   3 491 rboxyethyl]-1-O-phosphono-alpha-D-glucosamine; 2-acetam
HETSYN   4 491 ido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alp
HETSYN   5 491 ha-D-glucose; 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-d
HETSYN   6 491 eoxy-1-O-phosphono-D-glucose; 2-acetamido-3-O-[(1R)-1-c
HETSYN   7 491 arboxyethyl]-2-deoxy-1-O-phosphono-glucose
HETNAM     491 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosp
HETNAM   2 491 hono-alpha-D-glucopyranose
FORMUL      491    C11 H20 N1 O11 P1

RESIDUE   492     21
CONECT      N18    3 C17 HN18 HN1A
CONECT      C17    4 N18  C8   H17 H17A
CONECT      C8     3 C17  S7   C9
CONECT      S7     2 C8   C6
CONECT      C6     3 S7   C10  C1
CONECT      C10    3 C6   C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C1     3 C6   S2   C5
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    492             21
HETSYN     492 (5-thiophen-2-ylthiophen-2-yl)methylamine
HETNAM     492 1-(2,2'-bithiophen-5-yl)methanamine
FORMUL      492    C9 H9 N1 S2

RESIDUE   493     81
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O28
CONECT      C4     3 C3   C5   P71
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C8   O28  H71 H72A
CONECT      C8     3 C7   O79  O80
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11  N13  H10
CONECT      C11    3 C10  N12  O17
CONECT      N12    3 C11  C18  H12
CONECT      N13    3 C10  C14  H13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    1 C14
CONECT      O17    1 C11
CONECT      C18    4 N12  C19  C24  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C25
CONECT      C24    3 C18  N23  O27
CONECT      C25    4 N23  C26 H251 H252
CONECT      C26    3 C25  C49  C53
CONECT      O27    1 C24
CONECT      O28    2 C3   C7
CONECT      C49    3 C26  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  C58
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C26  C52  H53
CONECT      C58    3 C51  C59  C63
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C58  C62  H63
CONECT      P71    4 C4   O72  O73  O74
CONECT      O72    2 P71  H72
CONECT      O73    1 P71
CONECT      O74    2 P71  H74
CONECT      O79    2 C8   H79
CONECT      O80    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT     H72A    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
xxCONECT      H72    1 O72
xxCONECT      H74    1 O74
CONECT      H79    1 O79
END   
HET    493             81
HETSYN     493 RU85493
HETNAM     493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN
HETNAM   2 493 -3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID
FORMUL      493    C32 H36 N3 O9 P1

RESIDUE   494     45
CONECT      C00    3 C01  C05  H1
CONECT      C01    3 C00  C02  CL7
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      CL7    1 C01
CONECT      O0A    2 C04  C0C
CONECT      O0B    2 C05  C0O
CONECT      C0C    3 O0A  C0D  C0H
CONECT      C0D    3 C0C  C0E  H4
CONECT      C0E    3 C0D  C0F  CL0
CONECT      C0F    3 C0E  C0G  H5
CONECT      C0G    3 C0F  C0H  C0M
CONECT      C0H    3 C0C  C0G  H6
CONECT      CL0    1 C0E
CONECT      C0M    3 C0G  C15  H7
CONECT      C0O    4 O0B  C0P  H8   H9
CONECT      C0P    4 C0O  N0S  H10  H11
CONECT      N0S    3 C0P  C0V  C0Z
CONECT      C0V    3 N0S  N0W  O10
CONECT      N0W    3 C0V  C0X  H12
CONECT      C0X    3 N0W  C0Y  O12
CONECT      C0Y    3 C0X  C0Z  H13
CONECT      C0Z    3 N0S  C0Y  H14
CONECT      O10    1 C0V
CONECT      O12    1 C0X
CONECT      C15    3 C0M  C17  H15
CONECT      C17    2 C15  N19
CONECT      N19    1 C17
CONECT      H1     1 C00
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C0D
CONECT      H5     1 C0F
CONECT      H6     1 C0H
CONECT      H7     1 C0M
CONECT      H8     1 C0O
CONECT      H9     1 C0O
CONECT      H10    1 C0P
CONECT      H11    1 C0P
CONECT      H12    1 N0W
CONECT      H13    1 C0Y
CONECT      H14    1 C0Z
CONECT      H15    1 C15
END   
HET    494             45
HETNAM     494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydr
HETNAM   2 494 opyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenit
HETNAM   3 494 rile
FORMUL      494    C21 H15 Cl2 N3 O4

RESIDUE   495     17
CONECT      CL     1 C8
CONECT      C8     3 CL   N2   C5
CONECT      N2     2 C8   N1
CONECT      N1     3 N2   C7   H1
CONECT      C7     3 N1   O    C6
CONECT      O      1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C8   C6   C4
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
END   
HET    495             17
HETNAM     495 4-chlorophthalazin-1(2H)-one
FORMUL      495    C8 H5 Cl1 N2 O1

RESIDUE   496     44
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C4
CONECT      N3     3 C2   H1   H2
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   C10  H3   H4
CONECT      C10    4 C6   C9   H5   H6
CONECT      C9     4 C10  C8   H7   H8
CONECT      C8     4 C9   C7   H9   H10
CONECT      C7     3 C5   C8   S11
CONECT      S11    2 C7   C12
CONECT      C12    3 C4   S11  N13
CONECT      N13    3 C12  C14  H11
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  N17  H12  H13
CONECT      N17    3 C16  C24  N18
CONECT      C24    3 N17  C25  H14
CONECT      C25    3 C24  C26  C19
CONECT      C26    4 C25  O29  H15  H16
CONECT      O29    2 C26  H17
CONECT      C19    3 C25  N18  C20
CONECT      N18    2 N17  C19
CONECT      C20    4 C19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 N13
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 O29
END   
HET    496             44
HETNAM     496 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1
HETNAM   2 496 -yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3
HETNAM   3 496 -carboxamide
FORMUL      496    C16 H17 F3 N4 O3 S1

RESIDUE   497     52
CONECT      C47    4 C45 H471 H472 H473
CONECT      C45    4 C47  C39 H451 H452
CONECT      C39    4 C45  C38  C27  H39
CONECT      C38    4 C39  N37 H381 H382
CONECT      N37    3 C38  C36  H37
CONECT      C36    4 N37  C26 H361 H362
CONECT      C26    3 C36  C27  C25
CONECT      C27    3 C39  C26  C28
CONECT      C28    3 C27  C22  H28
CONECT      C22    3 C28  N21  C24
CONECT      N21    3 C22  C20  H21
CONECT      C20    3 N21  O23  C11
CONECT      O23    1 C20
CONECT      C11    3 C20  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C4   H13
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C17
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C10    3 C11  C3   H10
CONECT      C17    3 C6   N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C17  H19
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C26  C24  H25
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 N37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H28    1 C28
CONECT      H21    1 N21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H19    1 N19
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    497             52
HETSYN     497 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAM
HETSYN   2 497 YL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYD
HETNAM   2 497 ROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE
FORMUL      497    C23 H24 N4 O1

RESIDUE   498     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      S7     4 C3   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7  HN10 HN1A
CONECT      N11    3 C6   C12  N15
CONECT      C12    3 N11  C13  C19
CONECT      C13    3 C12  N14  H13
CONECT      C14    4 RU1  C15  C18  H14
CONECT      N14    2 C13  N15
CONECT      C15    3 RU1  C14  C16
CONECT      N15    2 N11  N14
CONECT      C16    3 RU1  C15  C17
CONECT      C17    3 RU1  C16  C18
CONECT      C18    3 RU1  C14  C17
CONECT      C19    4 RU1  C12  C20  C23
CONECT      C20    3 RU1  C19  C21
CONECT      C21    3 RU1  C20  C22
CONECT      C22    3 RU1  C21  C23
CONECT      C23    3 RU1  C19  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    498             34
HETNAM     498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam
HETNAM   2 498 ide
FORMUL      498    C18 H8 N4 O2 Ru1 S1

RESIDUE   499     36
CONECT      C1     3 C2   O    N2
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N3   H1
CONECT      C11    3 C12  C16  N5
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C11  C15  C9
CONECT      N      3 C    H6   H7
CONECT      C      3 N    O    N1
CONECT      O      2 C1   C
CONECT      N2     2 C1   N1
CONECT      N1     2 C    N2
CONECT      C8     3 C2   C4   C7
CONECT      C4     3 C8   N3   N4
CONECT      N3     3 C3   C4   H8
CONECT      C7     3 C8   C6   H9
CONECT      C6     3 C7   C5   C9
CONECT      C5     3 C6   N4   H10
CONECT      N4     2 C4   C5
CONECT      C9     3 C16  C6   C10
CONECT      N5     3 C11  C10  H11
CONECT      C10    3 C9   N5   H12
CONECT      H1     1 C3
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H8     1 N3
CONECT      H9     1 C7
CONECT      H10    1 C5
CONECT      H11    1 N5
CONECT      H12    1 C10
END   
HET    499             36
HETNAM     499 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3
HETNAM   2 499 ,4-oxadiazol-2-amine
FORMUL      499    C17 H12 N6 O1

RESIDUE   49A     39
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      N4     3 C4  HN41 HN42
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      N9     3 C9  HN91 HN92
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    49A             39
HETNAM     49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACI
HETNAM   2 49A D
FORMUL      49A    C11 H19 N3 O6

RESIDUE   49B     34
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  C9
CONECT      C15    3 C14  C7   H6
CONECT      S      1 C6
CONECT      C6     3 S    N3   O
CONECT      N3     3 C6   N2   H7
CONECT      N2     2 N3   C5
CONECT      O      2 C6   C5
CONECT      C5     3 N2   O    C4
CONECT      C4     3 C3   C5   C
CONECT      C      3 C4   N    N1
CONECT      N      3 C    H8   H9
CONECT      N1     2 C1   C
CONECT      C7     3 C2   C15  C8
CONECT      C9     3 C14  N4   C10
CONECT      N4     2 C9   C8
CONECT      C8     3 C7   N4   H10
CONECT      C10    3 C11  C9   H11
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 N3
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H10    1 C8
CONECT      H11    1 C10
END   
HET    49B             34
HETNAM     49B 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiaz
HETNAM   2 49B ole-2(3H)-thione
FORMUL      49B    C16 H11 N5 O1 S1

RESIDUE   49C     39
CONECT      C4     4 C5   C8   C13  O3
CONECT      C14    3 C13  O15  C16
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C9
CONECT      C11    3 C10  C12  H1
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C4   C7   H4   H5
CONECT      C9     3 C6   C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C12    3 C5   C11  H8
CONECT      C13    4 C4   C14  H9   H10
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C16
CONECT      O3     2 C4   C2
CONECT      O15    2 C14  H11
CONECT      C16    3 C14  C2   S17
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  C23
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C18  C22  CL
CONECT      CL     1 C23
CONECT      H1     1 C11
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 O15
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
END   
HET    49C             39
HETNAM     49C (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihyd
HETNAM   2 49C rospiro[indene-1,2'-pyran]-6'(3'H)-one
FORMUL      49C    C19 H15 Cl1 O3 S1

RESIDUE   49D     45
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C5   H3   H4
CONECT      C4     4 C5   C1   H5   H6
CONECT      C5     4 C3   C4   N8   H7
CONECT      N8     3 C5   C11  N9
CONECT      C11    3 N8   N13  C12
CONECT      N13    2 C11  C14
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H8
CONECT      C12    3 C11  C10  C16
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C16  C14  H9
CONECT      C14    3 N13  N15  N18
CONECT      N18    3 C14  C19  H10
CONECT      C19    4 N18  C20  C24  H11
CONECT      C20    4 C19  H12  H13  H14
CONECT      C24    3 C19  C29  C25
CONECT      C29    3 C24  C28  H15
CONECT      C28    3 C29  C27  H16
CONECT      C27    3 C28  C26  CL
CONECT      C26    3 C27  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C1     4 C2   C4   H19  H20
CONECT      CL     1 C27
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C10
CONECT      H9     1 N15
CONECT      H10    1 N18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C29
CONECT      H16    1 C28
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    49D             45
HETNAM     49D 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1
HETNAM   2 49D ,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      49D    C18 H20 Cl1 N5 O1

RESIDUE   49E     45
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C5   H3   H4
CONECT      C4     4 C5   C1   H5   H6
CONECT      C5     4 C3   C4   N8   H7
CONECT      N8     3 C5   C11  N9
CONECT      C11    3 N8   N13  C12
CONECT      N13    2 C11  C14
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H8
CONECT      C12    3 C11  C10  C16
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C16  C14  H9
CONECT      C14    3 N13  N15  N18
CONECT      N18    3 C14  C19  H10
CONECT      C19    4 N18  C20  C24  H11
CONECT      C20    4 C19  H12  H13  H14
CONECT      C24    3 C19  C29  C25
CONECT      C29    3 C24  C28  H15
CONECT      C28    3 C29  C27  H16
CONECT      C27    3 C28  C26  CL
CONECT      C26    3 C27  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C1     4 C2   C4   H19  H20
CONECT      CL     1 C27
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C10
CONECT      H9     1 N15
CONECT      H10    1 N18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C29
CONECT      H16    1 C28
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    49E             45
HETNAM     49E 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1
HETNAM   2 49E ,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      49E    C18 H20 Cl1 N5 O1

RESIDUE   49F     24
CONECT      CAC    4 CAD  CAB  H2   H3
CONECT      CAD    4 CAC  CAE  H5   H6
CONECT      CAE    4 CAD  NAA  H7   H8
CONECT      NAA    3 CAE  CAB  H9
CONECT      CAB    4 CAC  NAA  CAF  H11
CONECT      CAF    4 CAB  CAG  H12  H13
CONECT      CAG    4 CAF  OAH  H14  H15
CONECT      OAH    2 CAG  CAI
CONECT      CAI    4 OAH  H16  H17  H18
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 NAA
CONECT      H11    1 CAB
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAI
END   
HET    49F             24
HETNAM     49F (2S)-2-(2-methoxyethyl)pyrrolidine
FORMUL      49F    C7 H15 N1 O1

RESIDUE   49G     33
CONECT      C16    3 C14  C15  H1
CONECT      C14    3 C16  C12  H2
CONECT      C15    3 C16  C13  H3
CONECT      C12    3 C14  C9   H4
CONECT      C13    3 C15  C9   H5
CONECT      C4     3 C5   C3   H6
CONECT      C5     3 C4   N2   H7
CONECT      C9     3 C12  C13  C11
CONECT      C3     3 C4   C7   N1
CONECT      C8     4 N2   H8   H9   H10
CONECT      C11    4 C9   C10  H11  H12
CONECT      C7     4 C3   N6   H13  H14
CONECT      C10    4 C11  N6   H15  H16
CONECT      N1     2 C3   N2
CONECT      N2     3 C5   C8   N1
CONECT      N6     3 C7   C10  H17
CONECT      H1     1 C16
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N6
END   
HET    49G             33
HETNAM     49G N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine
FORMUL      49G    C13 H17 N3

RESIDUE   49H     70
CONECT      N      2 C6   C7
CONECT      CG1    3 CD1  CD2  C8
CONECT      CG2    3 CD3  CD4  C7
CONECT      CG3    3 CD5  CD6  C6
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CD5    3 CG3  CE5  HD5
CONECT      CD6    3 CG3  CE6  O6
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CE3    3 CD3  CZ2  CL2
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CE6    3 CD6  CZ3  HE6
CONECT      CZ1    3 CE1  CE2  CL1
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CZ3    3 CE5  CE6  O3
CONECT      CL1    1 CZ1
CONECT      CL2    1 CE3
CONECT      CM1    4 O3  HM11 HM12 HM13
CONECT      CM2    4 C9  HM21 HM22 HM23
CONECT      CM3    4 C9  HM31 HM32 HM33
CONECT      C1     3 N1   O1   C4
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      N2     3 C3   C4   C5
CONECT      C3     4 C2   N2   H31  H32
CONECT      N3     3 C5   C6   C8
CONECT      O3     2 CZ3  CM1
CONECT      C4     4 C1   N2   H41  H42
CONECT      C5     3 N2   N3   O5
CONECT      O5     1 C5
CONECT      C6     3 N    CG3  N3
CONECT      O6     2 CD6  C9
CONECT      C7     4 N    CG2  C8   H7
CONECT      C8     4 CG1  N3   C7   H8
CONECT      C9     4 CM2  CM3  O6   H9
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
CONECT      HZ2    1 CZ2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    49H             70
HETNAM     49H 4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-
HETNAM   2 49H methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidaz
HETNAM   3 49H ol-1-yl}carbonyl)piperazin-2-one
FORMUL      49H    C30 H30 Cl2 N4 O4

RESIDUE   49I     46
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   C10
CONECT      C2     3 C1   C3   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C2   C8   H5   H6
CONECT      C8     4 C7   C11  C9   H7
CONECT      O1     2 C15  H8
CONECT      O3     1 C16
CONECT      C16    3 O3   C17  N1
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C17  C21  H13
CONECT      N1     3 C16  C13  H14
CONECT      C13    3 N1   C14  S1
CONECT      C14    3 C13  C15  C11
CONECT      C15    3 O1   C14  O2
CONECT      O2     1 C15
CONECT      C11    3 C8   C14  C12
CONECT      C12    3 C11  S1   H15
CONECT      S1     2 C13  C12
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C3   C9   H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 O1
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 N1
CONECT      H15    1 C12
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
END   
HET    49I             46
HETNAM     49I 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-y
HETNAM   2 49I l]thiophene-3-carboxylic acid
FORMUL      49I    C22 H19 N1 O3 S1

RESIDUE   49J     42
CONECT      CAJ    4 CAH  NAX  H1   H2
CONECT      CAH    4 CAJ  OAO  H3   H4
CONECT      OAO    2 CAH  CAI
CONECT      CAI    4 OAO  CAK  H5   H6
CONECT      CAK    4 CAI  NAX  H7   H8
CONECT      NAX    3 CAJ  CAK  CAU
CONECT      CAU    3 NAX  SAP  CAW
CONECT      SAP    2 CAU  NAM
CONECT      NAM    2 SAP  CAV
CONECT      CAV    3 NAM  CAG  CAW
CONECT      CAG    3 CAV  CAS  H12
CONECT      CAW    3 CAU  CAV  NAL
CONECT      NAL    2 CAW  CAE
CONECT      CAE    3 NAL  CAS  H13
CONECT      CAS    3 CAG  CAE  CAR
CONECT      CAR    3 CAS  CAF  CAD
CONECT      CAF    3 CAR  CAT  H14
CONECT      CAD    3 CAR  CAC  H15
CONECT      CAC    3 CAD  CAQ  H16
CONECT      CAQ    3 CAC  NAB  CAT
CONECT      NAB    3 CAQ  H17  H18
CONECT      CAT    3 CAF  CAQ  OAN
CONECT      OAN    2 CAT  CAA
CONECT      CAA    4 OAN  H19  H20  H21
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H12    1 CAG
CONECT      H13    1 CAE
CONECT      H14    1 CAF
CONECT      H15    1 CAD
CONECT      H16    1 CAC
CONECT      H17    1 NAB
CONECT      H18    1 NAB
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
END   
HET    49J             42
HETNAM     49J 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyri
HETNAM   2 49J din-6-yl]aniline
FORMUL      49J    C17 H18 N4 O2 S1

RESIDUE   49K     35
CONECT      CAM    3 CAN  CAL  H1
CONECT      CAN    3 CAM  CAO  H2
CONECT      CAO    3 CAN  FAP  CAQ
CONECT      FAP    1 CAO
CONECT      CAQ    3 CAO  CAR  H3
CONECT      CAR    3 CAQ  CAL  H4
CONECT      CAL    3 CAM  CAR  CAK
CONECT      CAK    3 CAL  NAJ  CAG
CONECT      NAJ    3 CAK  NAI  H5
CONECT      NAI    2 NAJ  CAH
CONECT      CAH    3 NAI  CAG  H6
CONECT      CAG    3 CAK  CAH  CAF
CONECT      CAF    4 CAG  NAB  H7   H8
CONECT      NAB    3 CAF  CAA  CAC
CONECT      CAA    4 NAB  H10  H11  H12
CONECT      CAC    4 NAB  CAD  H13  H14
CONECT      CAD    4 CAC  NAE  H15  H16
CONECT      NAE    3 CAD  H17  H18
CONECT      H1     1 CAM
CONECT      H2     1 CAN
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 NAJ
CONECT      H6     1 CAH
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 NAE
CONECT      H18    1 NAE
END   
HET    49K             35
HETNAM     49K N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl
HETNAM   2 49K ethane-1,2-diamine
FORMUL      49K    C13 H17 F1 N4

RESIDUE   49L     70
CONECT      C1     4 C2   N    H1   H2
CONECT      O1     2 C14  C16
CONECT      C2     4 C1   N1   H3   H4
CONECT      N2     3 C6   N3   H5
CONECT      C3     4 N1   H6   H7   H8
CONECT      C4     4 C5   N1   H9   H10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N2   C5   H11
CONECT      C7     3 C5   C8   N3
CONECT      C8     3 C7   C24  C9
CONECT      N1     3 C2   C3   C4
CONECT      N      3 C1   C    H13
CONECT      C      4 N    H15  H16  H17
CONECT      N3     2 N2   C7
CONECT      C24    3 C8   C23  H18
CONECT      C23    3 C24  C11  H19
CONECT      C11    3 C23  C10  O
CONECT      C10    3 C11  C9   H20
CONECT      C9     3 C8   C10  H21
CONECT      O      2 C11  C12
CONECT      C12    4 O    C15  C13  H22
CONECT      C15    4 C12  C14  H23  H24
CONECT      C14    4 O1   C15  C13  H25
CONECT      C13    4 C12  C14  H26  H27
CONECT      C16    4 O1   C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C22  C19  H32
CONECT      C22    4 C18  C21  H33  H34
CONECT      C21    4 C22  O2   H35  H36
CONECT      O2     2 C21  C20
CONECT      C20    4 O2   C19  H37  H38
CONECT      C19    4 C18  C20  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H13    1 N
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C12
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C14
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C19
CONECT      H40    1 C19
END   
HET    49L             70
HETNAM     49L N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyra
HETNAM   2 49L n-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}me
HETNAM   3 49L thyl)ethane-1,2-diamine
FORMUL      49L    C25 H38 N4 O3

RESIDUE   49M    168
CONECT      C6     4 C5   C7   H1   H2
CONECT      C2     4 N2   C3   C1   H3
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C6   C4   H5   H6
CONECT      C9     4 C10  C8   H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C16    4 C17  C15  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C19    4 CAZ  C20  H23  H24
CONECT      OAA    1 CAA
CONECT      CAA    3 OAA  N2   CAB
CONECT      N2     3 C2   CAA  H25
CONECT      C3     4 C2   C4   O3   H26
CONECT      O3     2 C3   H27
CONECT      O4     2 C4   H28
CONECT      C7     4 C6   C8   H29  H30
CONECT      C8     4 C9   C7   H31  H32
CONECT      C15    4 C14  C16  H33  H34
CONECT      C18    4 C17  H35  H36  H37
CONECT      C1     3 C2   C1B  H38
CONECT      C1B    3 C1   C1A  H39
CONECT      C1A    4 C1B  C2A  O6A  H40
CONECT      C2A    4 C1A  O2A  C3A  H41
CONECT      O2A    2 C2A  H42
CONECT      C3A    4 C2A  O3A  C4A  H43
CONECT      O3A    2 C3A  H44
CONECT      C4A    4 C3A  O4A  C5M  H45
CONECT      O4A    2 C4A  H46
CONECT      C5M    4 C4A  C6A  O6A  H47
CONECT      C6A    4 C5M  O5A  H48  H49
CONECT      O5A    2 C6A  H50
CONECT      O6A    2 C1A  C5M
CONECT      CAB    4 CAA  CAC  H51  H52
CONECT      CAC    4 CAB  CAD  H53  H54
CONECT      CAD    4 CAC  CAE  H55  H56
CONECT      CAE    4 CAD  CAF  H57  H58
CONECT      CAF    4 CAE  CAG  H59  H60
CONECT      CAG    4 CAF  CAH  H61  H62
CONECT      CAH    4 CAG  CAI  H63  H64
CONECT      CAI    4 CAH  CAJ  H65  H66
CONECT      CAJ    4 CAI  CAK  H67  H68
CONECT      CAK    4 CAJ  CAL  H69  H70
CONECT      CAL    4 CAK  CAM  H71  H72
CONECT      CAM    4 CAL  CAN  H73  H74
CONECT      CAN    4 CAM  CAO  H75  H76
CONECT      CAO    4 CAN  CAP  H77  H78
CONECT      CAP    4 CAO  CAQ  H79  H80
CONECT      CAQ    4 CAP  CAR  H81  H82
CONECT      CAR    4 CAQ  CAS  H83  H84
CONECT      CAS    4 CAR  CAT  H85  H86
CONECT      CAT    4 CAS  CAU  H87  H88
CONECT      CAU    4 CAT  CAV  H89  H90
CONECT      CAV    4 CAU  CAW  H91  H92
CONECT      CAW    4 CAV  CAX  H93  H94
CONECT      CAX    4 CAW  CAY  H95  H96
CONECT      CAY    4 CAX  CAZ  H97  H98
CONECT      CAZ    4 C19  CAY  H99 H100
CONECT      C20    4 C19  C21 H101 H102
CONECT      C21    4 C20 H103 H104 H105
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 N2
CONECT      H26    1 C3
CONECT      H27    1 O3
CONECT      H28    1 O4
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C1
CONECT      H39    1 C1B
CONECT      H40    1 C1A
CONECT      H41    1 C2A
CONECT      H42    1 O2A
CONECT      H43    1 C3A
CONECT      H44    1 O3A
CONECT      H45    1 C4A
CONECT      H46    1 O4A
CONECT      H47    1 C5M
CONECT      H48    1 C6A
CONECT      H49    1 C6A
CONECT      H50    1 O5A
CONECT      H51    1 CAB
CONECT      H52    1 CAB
CONECT      H53    1 CAC
CONECT      H54    1 CAC
CONECT      H55    1 CAD
CONECT      H56    1 CAD
CONECT      H57    1 CAE
CONECT      H58    1 CAE
CONECT      H59    1 CAF
CONECT      H60    1 CAF
CONECT      H61    1 CAG
CONECT      H62    1 CAG
CONECT      H63    1 CAH
CONECT      H64    1 CAH
CONECT      H65    1 CAI
CONECT      H66    1 CAI
CONECT      H67    1 CAJ
CONECT      H68    1 CAJ
CONECT      H69    1 CAK
CONECT      H70    1 CAK
CONECT      H71    1 CAL
CONECT      H72    1 CAL
CONECT      H73    1 CAM
CONECT      H74    1 CAM
CONECT      H75    1 CAN
CONECT      H76    1 CAN
CONECT      H77    1 CAO
CONECT      H78    1 CAO
CONECT      H79    1 CAP
CONECT      H80    1 CAP
CONECT      H81    1 CAQ
CONECT      H82    1 CAQ
CONECT      H83    1 CAR
CONECT      H84    1 CAR
CONECT      H85    1 CAS
CONECT      H86    1 CAS
CONECT      H87    1 CAT
CONECT      H88    1 CAT
CONECT      H89    1 CAU
CONECT      H90    1 CAU
CONECT      H91    1 CAV
CONECT      H92    1 CAV
CONECT      H93    1 CAW
CONECT      H94    1 CAW
CONECT      H95    1 CAX
CONECT      H96    1 CAX
CONECT      H97    1 CAY
CONECT      H98    1 CAY
CONECT      H99    1 CAZ
CONECT     H100    1 CAZ
CONECT     H101    1 C20
CONECT     H102    1 C20
CONECT     H103    1 C21
CONECT     H104    1 C21
CONECT     H105    1 C21
END   
HET    49M            168
HETSYN     49M GCK127
HETNAM     49M (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nona
HETNAM   2 49M cosanoylamino)nonadec-1-en-1-yl]-D-galactitol
FORMUL      49M    C54 H105 N1 O8

RESIDUE   49N     28
CONECT      C10    3 C5   C9   H1
CONECT      C5     3 C10  C2   H2
CONECT      C9     3 C10  N4   H3
CONECT      C2     3 C5   C1   C6
CONECT      C1     3 C2   N4   N3
CONECT      C14    4 C7   N16  H4   H5
CONECT      C15    4 C8   N16  H6   H7
CONECT      C7     4 C14  N3   H8   H9
CONECT      C8     4 C15  N3   H10  H11
CONECT      C6     4 C2   F11  F12  F13
CONECT      N4     2 C9   C1
CONECT      N16    3 C14  C15  H12
CONECT      N3     3 C1   C7   C8
CONECT      F11    1 C6
CONECT      F12    1 C6
CONECT      F13    1 C6
CONECT      H1     1 C10
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N16
END   
HET    49N             28
HETNAM     49N 1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
FORMUL      49N    C10 H12 F3 N3

RESIDUE   49O     26
CONECT      C8     2 C3   N13
CONECT      C12    3 C7   C9   H1
CONECT      C7     3 C12  C3   H2
CONECT      C9     3 C12  N4   H3
CONECT      C3     3 C8   C7   C1
CONECT      C1     3 C3   N4   N2
CONECT      C10    4 C5   N14  H4   H5
CONECT      C11    4 C6   N14  H6   H7
CONECT      C5     4 C10  N2   H8   H9
CONECT      C6     4 C11  N2   H10  H11
CONECT      N13    1 C8
CONECT      N4     2 C9   C1
CONECT      N14    3 C10  C11  H12
CONECT      N2     3 C1   C5   C6
CONECT      H1     1 C12
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N14
END   
HET    49O             26
HETNAM     49O 2-(piperazin-1-yl)pyridine-3-carbonitrile
FORMUL      49O    C10 H12 N4

RESIDUE   49P     23
CONECT      C16    3 C15  C14  H1
CONECT      C15    3 C16  C8   H2
CONECT      C14    3 C16  C7   H3
CONECT      C9     3 C8   C7   H4
CONECT      C6     3 C5   N2   H5
CONECT      C3     3 C5   N1   H6
CONECT      C8     3 C15  C9   C4
CONECT      C7     3 C14  C9   N1
CONECT      C5     3 C6   C3   O13
CONECT      C4     4 C8   F10  F11  F12
CONECT      N2     2 C6   N1
CONECT      N1     3 C3   C7   N2
CONECT      O13    2 C5   H7
CONECT      F10    1 C4
CONECT      F11    1 C4
CONECT      F12    1 C4
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C9
CONECT      H5     1 C6
CONECT      H6     1 C3
CONECT      H7     1 O13
END   
HET    49P             23
HETNAM     49P 1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol
FORMUL      49P    C10 H7 F3 N2 O1

RESIDUE   49Q     36
CONECT      C17    3 C14  C15  H1
CONECT      C14    3 C17  C11  H2
CONECT      C15    3 C17  C12  H3
CONECT      C11    3 C14  C9   H4
CONECT      C12    3 C15  C9   H5
CONECT      C5     3 C2   C8   H6
CONECT      C6     3 C3   C8   H7
CONECT      C2     3 C5   C1   H8
CONECT      C3     3 C6   C1   H9
CONECT      C8     3 C5   C6   C10
CONECT      C9     3 C11  C12  C7
CONECT      C1     3 C2   C3   O4
CONECT      C10    4 C8   C13  H10  H11
CONECT      C7     4 C9   O4   H12  H13
CONECT      C13    4 C10  C16  H14  H15
CONECT      C16    4 C13  O18  H16  H17
CONECT      O18    2 C16  H18
CONECT      O4     2 C1   C7
CONECT      H1     1 C17
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 O18
END   
HET    49Q             36
HETNAM     49Q 3-[4-(benzyloxy)phenyl]propan-1-ol
FORMUL      49Q    C16 H18 O2

RESIDUE   49R     38
CONECT      C17    3 C18  C12  H1
CONECT      C18    3 C17  C13  H2
CONECT      C12    3 C17  C5   H3
CONECT      C13    3 C18  C4   H4
CONECT      C5     3 C12  C4   C8
CONECT      C4     3 C13  C5   N2
CONECT      C1     3 N3   O7   O6
CONECT      C8     4 C5   C9   H5   H6
CONECT      C11    4 C9   N2   H7   H8
CONECT      C9     4 C8   C11  N3   H9
CONECT      C14    4 C10  H10  H11  H12
CONECT      C15    4 C10  H13  H14  H15
CONECT      C16    4 C10  H16  H17  H18
CONECT      C10    4 C14  C15  C16  O6
CONECT      N2     3 C4   C11  H19
CONECT      N3     3 C1   C9   H20
CONECT      O7     1 C1
CONECT      O6     2 C1   C10
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N2
CONECT      H20    1 N3
END   
HET    49R             38
HETNAM     49R tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamat
HETNAM   2 49R e
FORMUL      49R    C14 H20 N2 O2

RESIDUE   49S     29
CONECT      C8     4 C7   H1A  H2A  H3A
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   H4A
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H1A    1 C8
CONECT      H2A    1 C8
CONECT      H3A    1 C8
CONECT      H4A    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT     HO6B    1 O6B
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    49S             29
HETSYN     49S 2-(acetylamino)-2-deoxy-beta-D-mannopyranuronic acid; 2
HETSYN   2 49S -acetamido-2-deoxy-beta-D-mannuronic acid; 2-acetamido-
HETSYN   3 49S 2-deoxy-D-mannuronic acid; 2-acetamido-2-deoxy-mannuron
HETSYN   4 49S ic acid
HETNAM     49S 2-acetamido-2-deoxy-beta-D-mannopyranuronic acid
FORMUL      49S    C8 H13 N1 O7

RESIDUE   49T     29
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    49T             29
HETSYN     49T 2-acetamido-2,6-deoxy-alpha-D-galactopyranose; 6-deoxy-
HETSYN   2 49T N-acetyl-alpha-D-galactosamine; N-acetyl-alpha-D-fucopy
HETSYN   3 49T ranosamine; 2-acetamido-2-deoxy-alpha-D-fucose; 2-aceta
HETSYN   4 49T mido-2-deoxy-D-fucose; 2-acetamido-2-deoxy-fucose; 2-(a
HETSYN   5 49T cetylamino)-2,6-dideoxy-alpha-D-galactopyranose
HETNAM     49T 2-acetamido-2-deoxy-alpha-D-fucopyranose
FORMUL      49T    C8 H15 N1 O5

RESIDUE   49U     57
CONECT      C47    4 C45  C48  H47 H47A
CONECT      C45    4 C47  C44  H45 H45A
CONECT      C44    4 C45  C49  C21  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C21    4 C44  C5   H21 H21A
CONECT      C5     4 C21  C14  H5   H5A
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C9   C27
CONECT      C9     3 C28  N46  N47
CONECT      N46    2 C9  HN46
CONECT      N47    3 C9  HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    49U             57
HETNAM     49U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl
HETNAM   2 49U )pyrrolidine-2-carboxamide
FORMUL      49U    C21 H30 N4 O2

RESIDUE   49V     26
CONECT      C1     4 O5   C2   H1   O1
CONECT      O5     2 C1   C5
CONECT      C5     3 O5   C6   C4
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      O3     2 C3   H6
CONECT      C2     4 C1   C3   N2   H7
CONECT      N2     3 C2   C7   H8
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H9   H10  H11
CONECT      H1     1 C1
CONECT     HO6B    1 O6B
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C2
CONECT      H8     1 N2
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
END   
HET    49V             26
HETSYN     49V 2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopy
HETSYN   2 49V ranuronic acid; 2-acetamido-2,4-dideoxy-alpha-L-erythro
HETSYN   3 49V -hex-4-enuronic acid; 2-acetamido-2,4-dideoxy-L-erythro
HETSYN   4 49V -hex-4-enuronic acid; 2-acetamido-2,4-dideoxy-erythro-h
HETSYN   5 49V ex-4-enuronic acid
HETNAM     49V 2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranu
HETNAM   2 49V ronic acid
FORMUL      49V    C8 H11 N1 O6

RESIDUE   49W     92
CONECT      O3     1 C15
CONECT      C15    3 O3   C25  N1
CONECT      C25    3 C15  C24  C26
CONECT      C24    3 C25  C23  H1
CONECT      C26    3 C25  C27  H2
CONECT      C27    3 C26  N2   C22
CONECT      N2     3 C27  C30  C47
CONECT      C30    3 N2   C31  H3
CONECT      C31    3 C30  C32  H4
CONECT      C32    3 C31  C29  H5
CONECT      C29    3 C32  C47  H6
CONECT      C47    4 N2   C29  H7   H8
CONECT      C22    3 C27  C23  H9
CONECT      C23    3 C24  C22  C28
CONECT      C28    3 C23  N3   O6
CONECT      N3     3 C28  C33  C36
CONECT      C33    4 N3   C34  H10  H11
CONECT      C34    4 C33  C35  H12  H13
CONECT      C35    4 C34  H14  H15  H16
CONECT      C36    4 N3   C37  H17  H18
CONECT      C37    4 C36  C38  H19  H20
CONECT      C38    4 C37  H21  H22  H23
CONECT      O6     1 C28
CONECT      N1     3 C15  C11  H24
CONECT      C11    4 N1   C14  C10  H25
CONECT      C14    4 C11  C19  H26  H27
CONECT      C19    3 C14  C20  C18
CONECT      C20    3 C19  C21  H28
CONECT      C21    3 C20  C16  H29
CONECT      C16    3 C21  C17  H30
CONECT      C17    3 C16  C18  H31
CONECT      C18    3 C19  C17  H32
CONECT      C10    4 C11  O2   C9   H33
CONECT      O2     2 C10  H34
CONECT      C9     4 C10  N4   H35  H36
CONECT      N4     3 C9   C7   H37
CONECT      C7     4 N4   C12  C13  C3
CONECT      C12    4 C7   H39  H40  H41
CONECT      C13    4 C7   H42  H43  H44
CONECT      C3     3 C7   N5   C4
CONECT      N5     2 C3   C1
CONECT      C1     3 N5   C6   H45
CONECT      C6     3 C1   C5   H46
CONECT      C5     3 C6   C4   H47
CONECT      C4     3 C3   C5   H48
CONECT      H1     1 C24
CONECT      H2     1 C26
CONECT      H3     1 C30
CONECT      H4     1 C31
CONECT      H5     1 C32
CONECT      H6     1 C29
CONECT      H7     1 C47
CONECT      H8     1 C47
CONECT      H9     1 C22
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 C38
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 N1
CONECT      H25    1 C11
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C10
CONECT      H34    1 O2
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 N4
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H42    1 C13
CONECT      H43    1 C13
CONECT      H44    1 C13
CONECT      H45    1 C1
CONECT      H46    1 C6
CONECT      H47    1 C5
CONECT      H48    1 C4
END   
HET    49W             92
HETNAM     49W N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)prop
HETNAM   2 49W an-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)
HETNAM   3 49W -yl)benzene-1,3-dicarboxamide
FORMUL      49W    C37 H47 N5 O3

RESIDUE   49X    115
CONECT      C1     4 CAH  OG   CG2  H1
CONECT      CBB    4 CBA  H2   H3   H4
CONECT      CBA    4 CBB  CAZ  H5   H6
CONECT      CAZ    4 CBA  CAY  H7   H8
CONECT      CAY    4 CAZ  CAX  H9   H10
CONECT      CAX    4 CAY  CAW  H11  H12
CONECT      CAW    4 CAX  CAV  H13  H14
CONECT      CAV    4 CAW  CAU  H15  H16
CONECT      CAU    4 CAV  CAT  H17  H18
CONECT      CAT    4 CAU  CAS  H19  H20
CONECT      CAS    4 CAT  CAR  H21  H22
CONECT      CAR    4 CAS  CAQ  H23  H24
CONECT      CAQ    4 CAR  CAP  H25  H26
CONECT      CAP    4 CAQ  CAO  H27  H28
CONECT      CAO    4 CAP  CAN  H29  H30
CONECT      CAN    4 CAO  OBN  CAM  H31
CONECT      OBN    2 CAN  H32
CONECT      CAM    4 CAN  OBL  CAL  H33
CONECT      OBL    2 CAM  H34
CONECT      CAL    4 CAM  CAK  NBC  H35
CONECT      CAK    3 CAL  CAH  H36
CONECT      CAH    3 C1   CAK  H37
CONECT      OG     2 C1   CG
CONECT      CG     4 OG   CG5  CG4  H38
CONECT      CG5    4 CG   OG6  H39  H40
CONECT      OG6    2 CG5  H41
CONECT      CG4    4 CG   OG5  CG3  H42
CONECT      OG5    2 CG4  H43
CONECT      CG3    4 CG4  OG4  CG2  H44
CONECT      OG4    2 CG3  H45
CONECT      CG2    4 C1   CG3  OG3  H46
CONECT      OG3    2 CG2  H47
CONECT      NBC    3 CAL  CBD  H48
CONECT      CBD    3 NBC  OBM  CBE
CONECT      OBM    1 CBD
CONECT      CBE    4 CBD  CBF  H49  H50
CONECT      CBF    4 CBE  CBG  H51  H52
CONECT      CBG    4 CBF  CBH  H53  H54
CONECT      CBH    4 CBG  CBI  H55  H56
CONECT      CBI    4 CBH  CBJ  H57  H58
CONECT      CBJ    4 CBI  CBK  H59  H60
CONECT      CBK    4 CBJ  CBO  H61  H62
CONECT      CBO    3 CBK  CBR  CBV
CONECT      CBR    3 CBO  CBS  H63
CONECT      CBS    3 CBR  CBT  H64
CONECT      CBT    3 CBS  CBU  H65
CONECT      CBU    3 CBT  CBV  H66
CONECT      CBV    3 CBO  CBU  H67
CONECT      H1     1 C1
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CBB
CONECT      H5     1 CBA
CONECT      H6     1 CBA
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CAP
CONECT      H28    1 CAP
CONECT      H29    1 CAO
CONECT      H30    1 CAO
CONECT      H31    1 CAN
CONECT      H32    1 OBN
CONECT      H33    1 CAM
CONECT      H34    1 OBL
CONECT      H35    1 CAL
CONECT      H36    1 CAK
CONECT      H37    1 CAH
CONECT      H38    1 CG
CONECT      H39    1 CG5
CONECT      H40    1 CG5
CONECT      H41    1 OG6
CONECT      H42    1 CG4
CONECT      H43    1 OG5
CONECT      H44    1 CG3
CONECT      H45    1 OG4
CONECT      H46    1 CG2
CONECT      H47    1 OG3
CONECT      H48    1 NBC
CONECT      H49    1 CBE
CONECT      H50    1 CBE
CONECT      H51    1 CBF
CONECT      H52    1 CBF
CONECT      H53    1 CBG
CONECT      H54    1 CBG
CONECT      H55    1 CBH
CONECT      H56    1 CBH
CONECT      H57    1 CBI
CONECT      H58    1 CBI
CONECT      H59    1 CBJ
CONECT      H60    1 CBJ
CONECT      H61    1 CBK
CONECT      H62    1 CBK
CONECT      H63    1 CBR
CONECT      H64    1 CBS
CONECT      H65    1 CBT
CONECT      H66    1 CBU
CONECT      H67    1 CBV
END   
HET    49X            115
HETSYN     49X GCK152
HETNAM     49X (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-p
HETNAM   2 49X henyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
FORMUL      49X    C39 H67 N1 O8

RESIDUE   49Y    143
CONECT      C4     4 C5   C3   O4   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C11  C9   H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C14  C12  H20  H21
CONECT      N2     3 CAA  C2   H22
CONECT      C3     4 C4   C2   O3   H23
CONECT      CCL    4 CCK  H24  H25  H26
CONECT      CCK    4 CCL  CCJ  H27  H28
CONECT      CCJ    4 CCK  CCI  H29  H30
CONECT      CCI    4 CCJ  CCH  H31  H32
CONECT      CCH    4 CCI  CCG  H33  H34
CONECT      CCG    4 CCH  CCF  H35  H36
CONECT      CCF    4 CCG  CCE  H37  H38
CONECT      CCE    4 CCF  CCD  H39  H40
CONECT      CCD    4 CCE  CCC  H41  H42
CONECT      CCC    4 CCD  CCB  H43  H44
CONECT      CCB    4 CCC  CCA  CBZ  H45
CONECT      CCA    4 CCB  CBZ  H46  H47
CONECT      CBZ    4 CCB  CCA  CBY  H48
CONECT      CBY    4 CBZ  CAH  H49  H50
CONECT      CAH    4 CBY  CAG  H51  H52
CONECT      CAG    4 CAH  CAF  H53  H54
CONECT      CAF    4 CAG  CAE  H55  H56
CONECT      CAE    3 CAF  CAD  H57
CONECT      CAD    3 CAE  CAC  H58
CONECT      CAC    4 CAD  CAB  H59  H60
CONECT      CAB    4 CAC  CAA  H61  H62
CONECT      CAA    3 N2   CAB  OAA
CONECT      OAA    1 CAA
CONECT      C2     4 N2   C3   C1   H63
CONECT      C1     4 C2   O1A  H64  H65
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H66
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H67
CONECT      C6A    4 C5M  O5A  H68  H69
CONECT      O5A    2 C6A  H70
CONECT      C4A    4 C5M  O4A  C3A  H71
CONECT      O4A    2 C4A  H72
CONECT      C3A    4 C4A  O3A  C2A  H73
CONECT      O3A    2 C3A  H74
CONECT      C2A    4 C1A  C3A  O2A  H75
CONECT      O2A    2 C2A  H76
CONECT      O3     2 C3   H77
CONECT      O4     2 C4   H78
CONECT      C15    4 C14  C16  H79  H80
CONECT      C16    4 C15  C17  H81  H82
CONECT      C17    4 C16  C18  H83  H84
CONECT      C18    4 C17  H85  H86  H87
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N2
CONECT      H23    1 C3
CONECT      H24    1 CCL
CONECT      H25    1 CCL
CONECT      H26    1 CCL
CONECT      H27    1 CCK
CONECT      H28    1 CCK
CONECT      H29    1 CCJ
CONECT      H30    1 CCJ
CONECT      H31    1 CCI
CONECT      H32    1 CCI
CONECT      H33    1 CCH
CONECT      H34    1 CCH
CONECT      H35    1 CCG
CONECT      H36    1 CCG
CONECT      H37    1 CCF
CONECT      H38    1 CCF
CONECT      H39    1 CCE
CONECT      H40    1 CCE
CONECT      H41    1 CCD
CONECT      H42    1 CCD
CONECT      H43    1 CCC
CONECT      H44    1 CCC
CONECT      H45    1 CCB
CONECT      H46    1 CCA
CONECT      H47    1 CCA
CONECT      H48    1 CBZ
CONECT      H49    1 CBY
CONECT      H50    1 CBY
CONECT      H51    1 CAH
CONECT      H52    1 CAH
CONECT      H53    1 CAG
CONECT      H54    1 CAG
CONECT      H55    1 CAF
CONECT      H56    1 CAF
CONECT      H57    1 CAE
CONECT      H58    1 CAD
CONECT      H59    1 CAC
CONECT      H60    1 CAC
CONECT      H61    1 CAB
CONECT      H62    1 CAB
CONECT      H63    1 C2
CONECT      H64    1 C1
CONECT      H65    1 C1
CONECT      H66    1 C1A
CONECT      H67    1 C5M
CONECT      H68    1 C6A
CONECT      H69    1 C6A
CONECT      H70    1 O5A
CONECT      H71    1 C4A
CONECT      H72    1 O4A
CONECT      H73    1 C3A
CONECT      H74    1 O3A
CONECT      H75    1 C2A
CONECT      H76    1 O2A
CONECT      H77    1 O3
CONECT      H78    1 O4
CONECT      H79    1 C15
CONECT      H80    1 C15
CONECT      H81    1 C16
CONECT      H82    1 C16
CONECT      H83    1 C17
CONECT      H84    1 C17
CONECT      H85    1 C18
CONECT      H86    1 C18
CONECT      H87    1 C18
END   
HET    49Y            143
HETNAM     49Y (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(al
HETNAM   2 49Y pha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]
HETNAM   3 49Y non-4-enamide
FORMUL      49Y    C46 H87 N1 O9

RESIDUE   49Z     33
CONECT      C16    3 C17  C14  H1
CONECT      C17    3 C16  C13  H2
CONECT      C14    3 C16  C7   H3
CONECT      C13    3 C17  C6   H4
CONECT      C4     3 C5   C3   H5
CONECT      C5     3 C4   C2   H6
CONECT      C7     3 C14  C6   C12
CONECT      C6     3 C13  C7   F8
CONECT      C3     3 C4   C11  S1
CONECT      C2     3 C5   C10  S1
CONECT      C11    4 C3   H7   H8   H9
CONECT      C12    4 C7   C15  H10  H11
CONECT      C10    4 C2   N9   H12  H13
CONECT      C15    4 C12  N9   H14  H15
CONECT      N9     3 C10  C15  H16
CONECT      F8     1 C6
CONECT      S1     2 C3   C2
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N9
END   
HET    49Z             33
HETNAM     49Z 2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]eth
HETNAM   2 49Z anamine
FORMUL      49Z    C14 H16 F1 N1 S1

RESIDUE   4A0     48
CONECT      C20    3 C21  C17  H1
CONECT      C21    3 C20  C18  H2
CONECT      C17    3 C20  C5   H3
CONECT      C18    3 C21  C9   H4
CONECT      C5     3 C17  C9   C16
CONECT      C9     3 C18  C5   O14
CONECT      C10    4 C2   C4   H5   H6
CONECT      C11    4 C2   C3   H7   H8
CONECT      C12    4 C4   C3   H9   H10
CONECT      C6     4 C2   C1   H11  H12
CONECT      C8     4 C4   C1   H13  H14
CONECT      C7     4 C3   C1   H15  H16
CONECT      C2     4 C10  C11  C6   H17
CONECT      C4     4 C10  C12  C8   H18
CONECT      C3     4 C11  C12  C7   H19
CONECT      C1     4 C6   C8   C7   C15
CONECT      C16    4 C5   N13  H20  H21
CONECT      C15    4 C1   C19  H22  H23
CONECT      C19    4 C15  N13  H24  H25
CONECT      N13    3 C16  C19  H26
CONECT      O14    2 C9   H28
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C2
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N13
CONECT      H28    1 O14
END   
HET    4A0             48
HETNAM     4A0 2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl
HETNAM   2 4A0 }amino)methyl]phenol
FORMUL      4A0    C19 H27 N1 O1

RESIDUE   4A1     29
CONECT      C01    4 C02  C8   H1   H2
CONECT      C02    4 C01  H3   H4   H5
CONECT      C1     3 C2   C6   C7
CONECT      N1     3 S1   C2   H6
CONECT      O1     2 C7   H7
CONECT      S1     4 N1   O3   O4   C8
CONECT      C2     3 C1   N1   C3
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H8
CONECT      O3     1 S1
CONECT      C4     3 C3   C5   H9
CONECT      O4     1 S1
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C1   C5   H11
CONECT      C7     3 C1   O1   O2
CONECT      C8     4 C01  S1   H12  H13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 N1
CONECT      H7     1 O1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
END   
HET    4A1             29
HETNAM     4A1 2-[(propylsulfonyl)amino]benzoic acid
FORMUL      4A1    C10 H13 N1 O4 S1

RESIDUE   4A2     50
CONECT      FAA    1 CAC
CONECT      CAC    4 FAA  FAB  FAG  CAD
CONECT      FAB    1 CAC
CONECT      FAG    1 CAC
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAD  CAJ  CAH
CONECT      CAH    4 CAI  NAP HAH1 HAH2
CONECT      NAP    3 CAH  CAO  CBA
CONECT      CAO    3 NAP  CAN  CAY
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAW  HAM
CONECT      CAW    3 CAM  CAV  CAX
CONECT      CAV    3 CAW  OAL  OBG
CONECT      OAL    2 CAV  HAL
CONECT      OBG    1 CAV
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAO  CAX  NAZ
CONECT      NAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 NAP  NAZ  NBB
CONECT      NBB    2 CBA  CBC
CONECT      CBC    3 NBB  CBD  CAQ
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  FBF  CAS
CONECT      FBF    1 CBE
CONECT      CAS    3 CBE  OAT  CAR
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CBC  CAR  HAQ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAX    1 CAX
CONECT      HAL    1 OAL
CONECT      HAZ    1 NAZ
CONECT      HBD    1 CBD
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
END   
HET    4A2             50
HETNAM     4A2 (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifl
HETNAM   2 4A2 uoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic
HETNAM   3 4A2  acid
FORMUL      4A2    C23 H17 F4 N3 O3

RESIDUE   4A3     18
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C8   C4   C6
CONECT      C8     3 C5   O10  O11
CONECT      O9     2 C7   HO9
CONECT      C2     3 C3   C7   N1
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O9   C2   C6
CONECT      O10    1 C8
CONECT      O11    2 C8  HO11
CONECT      N1     3 C2  HN11 HN12
CONECT      H3     1 C3
CONECT      HO9    1 O9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO11    1 O11
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    4A3             18
HETNAM     4A3 4-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      4A3    C7 H7 N1 O3

RESIDUE   4A5     22
CONECT      C5     3 C4   N2   H1
CONECT      C4     3 C5   C1   BR1
CONECT      C1     3 C4   C6   N3
CONECT      C10    3 C7   O12  O13
CONECT      C8     4 C9   C6   H2   H3
CONECT      C9     4 C8   C6   H4   H5
CONECT      C6     4 C1   C8   C9   H6
CONECT      C7     4 C10  N2   H7   H8
CONECT      N3     2 C1   N2
CONECT      N2     3 C5   C7   N3
CONECT      O12    1 C10
CONECT      O13    2 C10  H9
CONECT      BR1    1 C4
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 O13
END   
HET    4A5             22
HETNAM     4A5 (4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
FORMUL      4A5    C8 H9 Br1 N2 O2

RESIDUE   4A6     25
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C10  RU
CONECT      C3     4 C2   C4   RU   H5
CONECT      C4     4 C3   C5   RU   H4
CONECT      C5     4 C4   C6   C9   RU
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H7   H8   H9
CONECT      C8     4 C6   H10  H11  H12
CONECT      C9     4 C5   C10  RU   H13
CONECT      C10    4 C2   C9   RU   H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H14    1 C10
CONECT      H13    1 C9
END   
HET    4A6             25
HETNAM     4A6 [(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruth
HETNAM   2 4A6 enium
FORMUL      4A6    C10 H14 Ru1

RESIDUE   4A7     46
CONECT      NAO    3 CAS  SAZ  H1
CONECT      CAS    3 NAO  CAK  CAG
CONECT      CAK    3 CAS  CAU  H2
CONECT      CAU    3 CAK  CAN  CAW
CONECT      CAN    4 CAU  CAM  H3   H4
CONECT      CAM    4 CAN  CAR  H5   H6
CONECT      CAR    3 CAM  OAD  NAY
CONECT      OAD    1 CAR
CONECT      NAY    3 CAR  CAC  CAW
CONECT      CAC    4 NAY  H7   H8   H9
CONECT      CAW    3 CAU  NAY  CAI
CONECT      CAI    3 CAW  CAG  H10
CONECT      CAG    3 CAS  CAI  H11
CONECT      CAB    4 OAQ  H12  H13  H14
CONECT      OAQ    2 CAB  CAV
CONECT      CAV    3 OAQ  CAL  CAX
CONECT      CAL    3 CAV  CAT  H15
CONECT      CAT    3 CAL  OAP  CAH
CONECT      OAP    2 CAT  CAA
CONECT      CAA    4 OAP  H16  H17  H18
CONECT      CAH    3 CAT  CAJ  H19
CONECT      CAJ    3 CAH  CAX  H20
CONECT      CAX    3 CAV  CAJ  SAZ
CONECT      SAZ    4 NAO  CAX  OAE  OAF
CONECT      OAE    1 SAZ
CONECT      OAF    1 SAZ
CONECT      H1     1 NAO
CONECT      H2     1 CAK
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAI
CONECT      H11    1 CAG
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAL
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAH
CONECT      H20    1 CAJ
END   
HET    4A7             46
HETNAM     4A7 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquino
HETNAM   2 4A7 lin-6-yl)benzenesulfonamide
FORMUL      4A7    C18 H20 N2 O5 S1

RESIDUE   4A8     41
CONECT      CAA    4 OAO  H1   H2   H3
CONECT      OAO    2 CAA  CAQ
CONECT      CAQ    3 OAO  CAH  CAG
CONECT      CAH    3 CAQ  CAK  H4
CONECT      CAK    3 CAH  CAR  H5
CONECT      CAG    3 CAQ  CAJ  H6
CONECT      CAJ    3 CAG  CAR  H7
CONECT      CAR    3 CAK  CAJ  SAX
CONECT      SAX    4 CAR  OAE  OAF  NAN
CONECT      OAE    1 SAX
CONECT      OAF    1 SAX
CONECT      NAN    3 SAX  CAP  H8
CONECT      CAP    3 NAN  CAM  CAI
CONECT      CAM    3 CAP  CAU  H9
CONECT      CAU    3 CAM  NAW  CAT
CONECT      NAW    3 CAU  CAC  CAS
CONECT      CAC    4 NAW  H10  H11  H12
CONECT      CAS    3 NAW  OAD  NAV
CONECT      OAD    1 CAS
CONECT      NAV    3 CAS  CAB  CAT
CONECT      CAB    4 NAV  H13  H14  H15
CONECT      CAT    3 CAU  NAV  CAL
CONECT      CAL    3 CAT  CAI  H16
CONECT      CAI    3 CAP  CAL  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAK
CONECT      H6     1 CAG
CONECT      H7     1 CAJ
CONECT      H8     1 NAN
CONECT      H9     1 CAM
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAL
CONECT      H17    1 CAI
END   
HET    4A8             41
HETNAM     4A8 N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)
HETNAM   2 4A8 -4-methoxybenzenesulfonamide
FORMUL      4A8    C16 H17 N3 O4 S1

RESIDUE   4A9     73
CONECT      O2     1 C7
CONECT      C7     3 O2   C8   N2
CONECT      C8     3 C7   C14  C9
CONECT      C14    3 C8   C13  H10
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C10  H8
CONECT      C10    3 C12  C11  C9
CONECT      C11    4 C10  F3   F2   F1
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      F1     1 C11
CONECT      C9     3 C8   C10  H7
CONECT      N2     3 C7   C6   H6
CONECT      C6     3 N2   C5   C15
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C15    3 C6   C2   H11
CONECT      C2     3 C3   C15  N1
CONECT      N1     3 C2   C1   H2
CONECT      C1     3 N1   O1   C16
CONECT      O1     1 C1
CONECT      C16    3 C1   C17  S
CONECT      C17    3 C16  N3   H12
CONECT      N3     2 C17  C18
CONECT      C18    3 N3   S    N4
CONECT      S      2 C16  C18
CONECT      N4     3 C18  C19  H13
CONECT      C19    3 N4   C29  N5
CONECT      C29    3 C19  C22  H30
CONECT      C22    3 C29  N6   N7
CONECT      N6     2 C22  C20
CONECT      C20    3 N6   C21  N5
CONECT      C21    4 C20  H15  H16  H14
CONECT      N5     2 C19  C20
CONECT      N7     3 C22  C28  C23
CONECT      C28    4 N7   C27  H29  H28
CONECT      C27    4 C28  N8   H27  H26
CONECT      N8     3 C27  C24  C25
CONECT      C24    4 N8   C23  H19  H20
CONECT      C23    4 N7   C24  H18  H17
CONECT      C25    4 N8   C26  H22  H21
CONECT      C26    4 C25  O3   H23  H24
CONECT      O3     2 C26  H25
CONECT      H10    1 C14
CONECT      H9     1 C13
CONECT      H8     1 C12
CONECT      H7     1 C9
CONECT      H6     1 N2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C15
CONECT      H2     1 N1
CONECT      H12    1 C17
CONECT      H13    1 N4
CONECT      H30    1 C29
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H14    1 C21
CONECT      H29    1 C28
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C27
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H18    1 C23
CONECT      H17    1 C23
CONECT      H22    1 C25
CONECT      H21    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 O3
END   
HET    4A9             73
HETNAM     4A9 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimi
HETNAM   2 4A9 din-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino
HETNAM   3 4A9 }phenyl)-1,3-thiazole-5-carboxamide
FORMUL      4A9    C29 H29 F3 N8 O3 S1

RESIDUE   4AA     18
CONECT      OAB    2 CAH  HAB
CONECT      CAH    3 OAB  OAC  CAL
CONECT      OAC    1 CAH
CONECT      CAL    3 CAH  CAG  CAI
CONECT      CAG    3 CAL  CAF  HAG
CONECT      CAF    3 CAG  CAJ  HAF
CONECT      CAJ    3 CAF CLAE  CAK
CONECT     CLAE    1 CAJ
CONECT      CAK    3 CAJ  OAD  CAI
CONECT      OAD    2 CAK  HAD
CONECT      CAI    3 CAL  CAK  NAA
CONECT      NAA    3 CAI HAA1 HAA2
CONECT      HAB    1 OAB
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAD    1 OAD
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    4AA             18
HETSYN     4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
HETNAM     4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID
FORMUL      4AA    C7 H6 Cl1 N1 O3

RESIDUE   4AB     33
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NH4  C4A
CONECT      NH4    3 C4  HH41 HH42
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   H5
CONECT      N8     3 C8A  C7   H8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9  H9O1
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H113 H112 H111
CONECT      O10    2 C10 H1O1
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT     HH41    1 NH4
CONECT     HH42    1 NH4
CONECT      H5     1 N5
CONECT      H8     1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H9O1    1 O9
CONECT      H10    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H1O1    1 O10
END   
HET    4AB             33
HETSYN     4AB 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN
HETNAM     4AB 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHY
HETNAM   2 4AB DROPTERIDINE
FORMUL      4AB    C9 H16 N6 O2

RESIDUE   4AC     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 N4   O7   CM7
CONECT      O7     1 C7
CONECT      CM7    4 C7  HM71 HM72 HM73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
END   
HET    4AC             40
HETNAM     4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4AC    C11 H16 N3 O9 P1

RESIDUE   4AD     52
CONECT      O2P    1 P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O3P    2 P    C
CONECT      C      3 O3P  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT     HOP1    1 O1P
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    4AD             52
HETSYN     4AD ASNAMP
HETNAM     4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSP
HETNAM   2 4AD HATE
FORMUL      4AD    C14 H21 N7 O9 P1 1+

RESIDUE   4AE     52
CONECT      CAA    4 OAS  H1   H2   H3
CONECT      OAS    2 CAA  CAU
CONECT      CAU    3 OAS  CAK  CAJ
CONECT      CAK    3 CAU  CAM  H4
CONECT      CAM    3 CAK  CAV  H5
CONECT      CAJ    3 CAU  CAL  H6
CONECT      CAL    3 CAJ  CAV  H7
CONECT      CAV    3 CAM  CAL  OAT
CONECT      OAT    2 CAV  CAX
CONECT      CAX    3 OAT  CAQ  CAW
CONECT      CAQ    3 CAX  CBB  H8
CONECT      CBB    3 CAQ  NBD  CBA
CONECT      NBD    3 CBB  CAC  CAZ
CONECT      CAC    4 NBD  H9   H10  H11
CONECT      CAZ    3 NBD  OAD  NBC
CONECT      OAD    1 CAZ
CONECT      NBC    3 CAZ  CAB  CBA
CONECT      CAB    4 NBC  H12  H13  H14
CONECT      CBA    3 CBB  NBC  CAP
CONECT      CAP    3 CBA  CAW  H15
CONECT      CAW    3 CAX  CAP  NAR
CONECT      NAR    3 CAW  SBE  H16
CONECT      SBE    4 NAR  OAE  OAF  CAY
CONECT      OAE    1 SBE
CONECT      OAF    1 SBE
CONECT      CAY    3 SBE  CAN  CAO
CONECT      CAN    3 CAY  CAH  H17
CONECT      CAH    3 CAN  CAG  H18
CONECT      CAG    3 CAH  CAI  H19
CONECT      CAI    3 CAG  CAO  H20
CONECT      CAO    3 CAY  CAI  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAQ
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAP
CONECT      H16    1 NAR
CONECT      H17    1 CAN
CONECT      H18    1 CAH
CONECT      H19    1 CAG
CONECT      H20    1 CAI
CONECT      H21    1 CAO
END   
HET    4AE             52
HETNAM     4AE N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-
HETNAM   2 4AE 1H-benzimidazol-5-yl]benzenesulfonamide
FORMUL      4AE    C22 H21 N3 O5 S1

RESIDUE   4AF     28
CONECT      C11    4 C8  H111 H112 H113
CONECT      C8     3 C11  O2   C7
CONECT      O2     1 C8
CONECT      C7     3 C8   C9   C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C4   H10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C10  C5   C3
CONECT      C3     4 C4   C1   H31  H32
CONECT      C1     4 C3   C2   N    H1
CONECT      C2     3 C1   OX1  O
CONECT      OX1    2 C2   HX1
CONECT      O      1 C2
CONECT      N      3 C1   HN1  HN2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HX1    1 OX1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    4AF             28
HETSYN     4AF P-ACETYLPHENYLALANINE
HETNAM     4AF 4-ACETYL-L-PHENYLALANINE
FORMUL      4AF    C11 H13 N1 O3

RESIDUE   4AG    108
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O17  O39
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C6  H181 H182
CONECT      C20    4 C6   O8  H201 H202
CONECT      O21    2 C22  C6
CONECT      C22    3 O21  C23  O38
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      O38    1 C22
CONECT      C6     4 C18  C20  O21  H6
CONECT      O39    1 C16
CONECT      O8     2 C20  H8
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H8     1 O8
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    4AG            108
HETSYN     4AG SN-1,2-DIPALMITOYL DIACYLGLYCEROL
HETNAM     4AG (2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE
FORMUL      4AG    C35 H68 O5

RESIDUE   4AH     95
CONECT      C1     4 C2   C24  O36  C41
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O36    2 C1   H36
CONECT      C41    4 C1   N42 H411 H412
CONECT      N42    3 C41  N43  C44
CONECT      N43    3 N42  C45  H43
CONECT      C44    4 N42  C78 H441 H442
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  N51  H47
CONECT      C48    4 C47  C49  C50  C92
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      N51    3 C47  C54  H51
CONECT      C54    3 N51  O55  O56
CONECT      O55    1 C54
CONECT      O56    2 C54  C91
CONECT      C78    3 C44  C79  C82
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C83  C95
CONECT      C82    3 C78  C83  H82
CONECT      C83    3 C81  C82  H83
CONECT      C91    4 O56 H911 H912 H913
CONECT      C92    4 C48 H921 H922 H923
CONECT      C93    3 C94  C98  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C81  C94  C96
CONECT      C96    3 C95  N97  H96
CONECT      N97    2 C96  C98
CONECT      C98    3 C93  N97  H98
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H47    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 N51
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H96    1 C96
CONECT      H98    1 C98
END   
HET    4AH             95
HETNAM     4AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-
HETNAM   2 4AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B
HETNAM   3 4AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC
HETNAM   4 4AH  ACID METHYL ESTER
FORMUL      4AH    C39 H45 N5 O6

RESIDUE   4AJ     29
CONECT      CAH    3 CAN  CAQ  H1
CONECT      CAN    3 CAH  OAA  CAF
CONECT      OAA    2 CAN  H2
CONECT      CAF    3 CAN  CAE  H3
CONECT      CAE    3 CAF  CAG  H4
CONECT      CAG    3 CAE  CAQ  H5
CONECT      CAQ    3 CAH  CAG  CAT
CONECT      CAT    3 CAQ  OAM  NAK
CONECT      OAM    2 CAT  CAU
CONECT      NAK    2 CAT  NAL
CONECT      NAL    2 NAK  CAU
CONECT      CAU    3 OAM  NAL  CAR
CONECT      CAR    3 CAU  CAI  CAJ
CONECT      CAI    3 CAR  CAO  H6
CONECT      CAO    3 CAI CLAC  CAS
CONECT     CLAC    1 CAO
CONECT      CAS    3 CAO  OAB  CAP
CONECT      OAB    2 CAS  H7
CONECT      CAP    3 CAS CLAD  CAJ
CONECT     CLAD    1 CAP
CONECT      CAJ    3 CAR  CAP  H8
CONECT      H1     1 CAH
CONECT      H2     1 OAA
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAI
CONECT      H7     1 OAB
CONECT      H8     1 CAJ
END   
HET    4AJ             29
HETNAM     4AJ 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-y
HETNAM   2 4AJ l]phenol
FORMUL      4AJ    C14 H8 Cl2 N2 O3

RESIDUE   4AK     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O2     2 S1   H1
CONECT      O3     1 S1
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   S1   HZ1
CONECT      S1     4 O2   O3   NZ   O4
CONECT      O4     1 S1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      OXT    2 C    HXT
CONECT      H1     1 O2
CONECT      HXT    1 OXT
END   
HET    4AK             28
HETNAM     4AK N~6~-sulfo-L-lysine
FORMUL      4AK    C6 H14 N2 O5 S1

RESIDUE   4AL     21
CONECT      C      4 O    C1   H    HA
CONECT      N      3 C7   HN   HNA
CONECT      O      2 C    HO
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N    C4   H7   H7A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    4AL             21
HETNAM     4AL [4-(aminomethyl)phenyl]methanol
FORMUL      4AL    C8 H11 N1 O1

RESIDUE   4AM     38
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT     HOB1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    4AM             38
HETSYN     4AM 4-amino-Neu5Ac2en
HETNAM     4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      4AM    C11 H18 N2 O7

RESIDUE   4AN     24
CONECT      C1A    3 O1A  C1   N9
CONECT      O1A    1 C1A
CONECT      C1     3 C1A  C2   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C10
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  C9
CONECT      C8A    3 C8   O8A  N9
CONECT      O8A    1 C8A
CONECT      N9     3 C1A  C8A  HN9
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN9    1 N9
END   
HET    4AN             24
HETSYN     4AN 4-AMINO-1,8-NAPHTHALIMIDE
HETNAM     4AN 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
FORMUL      4AN    C12 H8 N2 O2

RESIDUE   4AO     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     2 C9   C2
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N    C3
CONECT      N2     2 C9   C10
CONECT      C9     3 N1   N2   N
CONECT      C10    3 N2   N3   N4
CONECT      C11    4 C7   H5   H6   H7
CONECT      N3     3 C10  H8   H9
CONECT      N4     3 C10  H10  H4
CONECT      C2     3 N1   O    C3
CONECT      O      2 C2   C1
CONECT      N      2 C8   C9
CONECT      C3     3 C4   C8   C2
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 N4
CONECT      C1     4 O    C12  H13  H14
CONECT      C12    4 C1   H15  H16  H17
CONECT      H4     1 N4
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
END   
HET    4AO             33
HETNAM     4AO 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
FORMUL      4AO    C12 H15 N5 O1

RESIDUE   4AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N4     3 C4  HN41 HN42
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    4AP             14
HETNAM     4AP 4-AMINOPYRIDINE
FORMUL      4AP    C5 H7 N2 1+

RESIDUE   4AQ     38
CONECT      C4     3 C5   N    C3
CONECT      C5     4 C4   N1   H1   H2
CONECT      C6     4 N1   C7   H3   H4
CONECT      N1     3 C5   C6   H5
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     3 C7   C9   C11
CONECT      N2     3 C9   C10  H9
CONECT      C9     3 C8   N2   H10
CONECT      C10    3 N2   C11  C15
CONECT      C11    3 C8   C10  C12
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C10  C14  H14
CONECT      C      4 N    H15  H16  H17
CONECT      N      3 C4   C    C1
CONECT      C3     3 C4   C2   H18
CONECT      C2     3 C3   C1   H19
CONECT      C1     3 N    C2   H20
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C1
END   
HET    4AQ             38
HETNAM     4AQ 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]et
HETNAM   2 4AQ hanamine
FORMUL      4AQ    C16 H19 N3

RESIDUE   4AR     48
CONECT      N1     3 C1   H    H2
CONECT      C1     4 N1   C2   C3   HA
CONECT      C2     3 C1   O1   C7
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   HB2  HB3
CONECT      C4     4 C3   C5   HG2  HG3
CONECT      C5     4 C4   N2   HD2  HD3
CONECT      N2     3 C5   C6   HE
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  HH11 HH12
CONECT      N4     3 C6  HH21 HH22
CONECT      C7     4 C2   O2   H15  H16
CONECT      O2     2 C7   C8
CONECT      C8     3 O2   C9   O3
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C9   C13  C16
CONECT      O3     1 C8
CONECT      C15    4 C10  H20  H21  H22
CONECT      C16    4 C14  H23  H24  H25
CONECT      H      1 N1
CONECT      H2     1 N1
CONECT      HA     1 C1
CONECT      HB2    1 C3
CONECT      HB3    1 C3
CONECT      HG2    1 C4
CONECT      HG3    1 C4
CONECT      HD2    1 C5
CONECT      HD3    1 C5
CONECT      HE     1 N2
CONECT     HH11    1 N3
CONECT     HH12    1 N3
CONECT     HH21    1 N4
CONECT     HH22    1 N4
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
END   
HET    4AR             48
HETNAM     4AR amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxoh
HETNAM   2 4AR exyl}amino)methaniminium
FORMUL      4AR    C16 H25 N4 O3 1+

RESIDUE   4AS     20
CONECT      C4     3 N2   C3   H1
CONECT      C5     4 N2   H2   H3   H4
CONECT      N1     2 C3   C2
CONECT      N2     3 C4   C5   C2
CONECT      C3     3 C4   N1   H5
CONECT      C2     3 N1   N2   C1
CONECT      C1     4 C2   N    H6   H7
CONECT      N      3 C1   C    H8
CONECT      C      4 N    H10  H11  H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    4AS             20
HETNAM     4AS N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
FORMUL      4AS    C6 H11 N3

RESIDUE   4AT     19
CONECT      C      3 O1   O2   CA
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   C1A  HG1  HG2
CONECT      C2A    4 C1A H2A1 H2A2 H2A3
CONECT      C1A    3 CG   C2A  OAC
CONECT      OAC    1 C1A
CONECT      HO2    1 O2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
END   
HET    4AT             19
HETSYN     4AT 4-ACETYLBUTYRIC ACID
HETNAM     4AT 5-OXOHEXANOIC ACID
FORMUL      4AT    C6 H10 O3

RESIDUE   4AU     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N17
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C8     3 N17  C10  N9
CONECT      N17    3 C3   C8   H26
CONECT      C10    3 C8   C11  O16
CONECT      C11    3 C10  C12  N7
CONECT      C12    3 C11  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      C14    3 C13  N7   H25
CONECT      N7     3 C11  C14  H21
CONECT      N9     2 C4   C8
CONECT      O16    1 C10
CONECT      H21    1 N7
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 N17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    4AU             25
HETNAM     4AU 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
FORMUL      4AU    C12 H9 N3 O1

RESIDUE   4AV     22
CONECT      C4     3 C5   N1   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      N1     3 C4   O1   O
CONECT      C7     3 C6   CL   C2
CONECT      O1     1 N1
CONECT      O      1 N1
CONECT      C3     3 C4   C2   H3
CONECT      CL     1 C7
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   N    H4   H5
CONECT      N      3 C1   C    H6
CONECT      C      4 N    H8   H9   H10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 N
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    4AV             22
HETNAM     4AV 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
FORMUL      4AV    C8 H9 Cl1 N2 O2

RESIDUE   4AW     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  NE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE3    2 CD2  CZ3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 NE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    4AW             26
HETNAM     4AW 4-AZATRYPTOPHAN
FORMUL      4AW    C10 H11 N3 O2

RESIDUE   4AX     13
CONECT      OG     1 C3
CONECT      O      2 NXT  CB
CONECT      N      3 CA   H    HN2
CONECT      NXT    3 O    C3   HXT
CONECT      CA     4 N    CB   C3   HA
CONECT      CB     4 O    CA   HB1  HB2
CONECT      C3     3 OG   NXT  CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 NXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    4AX             13
HETNAM     4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE
FORMUL      4AX    C3 H6 N2 O2

RESIDUE   4AY     18
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C4   O1   O
CONECT      O1     2 C7   H3
CONECT      O      1 C7
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C6   C2   C
CONECT      C      4 C1   H6   H7   BR1
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 O1
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      BR1    1 C
END   
HET    4AY             18
HETNAM     4AY 4-(bromomethyl)benzoic acid
FORMUL      4AY    C8 H7 Br1 O2

RESIDUE   4AZ     20
CONECT      C      3 O    C1   OXT
CONECT      O      2 C    HO
CONECT      C1     3 C    C2   C6
CONECT      N1     3 C7   HN1 HN1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N1   C4   H7   H7A
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    4AZ             20
HETNAM     4AZ 4-(aminomethyl)benzoic acid
FORMUL      4AZ    C8 H9 N1 O2

RESIDUE   4B0     24
CONECT      OAA    2 CAF HOAA
CONECT     BRAB    1 CAK
CONECT     BRAC    1 CAL
CONECT     BRAD    1 CAM
CONECT     BRAE    1 CAN
CONECT      CAF    4 OAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  NAQ  HAH HAHA
CONECT      NAI    2 NAJ  CAO
CONECT      NAJ    2 NAI  NAQ
CONECT      CAK    3BRAB  CAL  CAM
CONECT      CAL    3BRAC  CAK  CAN
CONECT      CAM    3BRAD  CAK  CAO
CONECT      CAN    3BRAE  CAL  CAP
CONECT      CAO    3 NAI  CAM  CAP
CONECT      CAP    3 CAN  CAO  NAQ
CONECT      NAQ    3 CAH  NAJ  CAP
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    4B0             24
HETNAM     4B0 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
FORMUL      4B0    C9 H7 Br4 N3 O1

RESIDUE   4B1     74
CONECT      C1     4 C3   N3   H1   H2
CONECT      C2     4 C4   C5   N2   H5
CONECT      C3     3 C1   C7   C8
CONECT      C4     4 C2   C6   N3   H3
CONECT      N1     3 C5   C6   H4
CONECT      C5     4 C2   N1   H6   H7
CONECT      C6     4 C4   N1   H8   H9
CONECT      N2     3 C2   C18  S2
CONECT      N3     3 C1   C4   S1
CONECT      S1     4 N3   C13  O5   O6
CONECT      C7     3 C3   C9   H10
CONECT      C8     3 C3   C10  H11
CONECT      C9     3 C7   C11  H12
CONECT      C10    3 C8   C11  H13
CONECT      C11    3 C9   C10  H14
CONECT      C12    3 C13  C14  H33
CONECT      C13    3 S1   C12  C15
CONECT      C14    3 C12  C16  H15
CONECT      C15    3 C13  C17  H16
CONECT      C16    3 C14  C17  H17
CONECT      C17    3 C15  C16  N4
CONECT      N4     3 C17  O1   O2
CONECT      O1     1 N4
CONECT      O2     1 N4
CONECT      C18    4 N2   C19  H18  H19
CONECT      S2     4 N2   C25  O3   O4
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C19  C22  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C22  C23  H24
CONECT      C25    3 S2   C26  C27
CONECT      C26    3 C25  C28  H25
CONECT      C27    3 C25  C29  H26
CONECT      C28    3 C26  C30  H27
CONECT      C29    3 C27  C30  H28
CONECT      C30    3 C28  C29  N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      N5     3 C30  O7   O8
CONECT      O7     1 N5
CONECT      O8     1 N5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H5     1 C2
CONECT      H33    1 C12
END   
HET    4B1             74
HETNAM     4B1 N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]a
HETNAM   2 4B1 mino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
FORMUL      4B1    C30 H29 N5 O8 S2

RESIDUE   4B2     36
CONECT      C7     3 C5   C8   C9
CONECT      C1     3 C2   C8   C17
CONECT      C5     3 C7   C4   F6
CONECT      C4     3 C5   C2   H1
CONECT      C2     3 C1   C4   F3
CONECT      F3     1 C2
CONECT      F6     1 C5
CONECT      C8     3 C7   C1   H2
CONECT      C9     4 C7   C10  C11  N15
CONECT      C10    4 C9   H3   H4   H5
CONECT      C11    4 C9   C12  H6   H7
CONECT      C12    4 C11  S13  H8   H9
CONECT      S13    2 C12  C14
CONECT      C14    3 S13  N15  N16
CONECT      N15    2 C9   C14
CONECT      N16    3 C14  H10  H11
CONECT      C17    3 C1   C18  C22
CONECT      C18    3 C17  N19  H12
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  H13
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H14
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N16
CONECT      H11    1 N16
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C22
END   
HET    4B2             36
HETSYN     4B2 LY2811376; BACE inhibitor
HETNAM     4B2 (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl
HETNAM   2 4B2 -5,6-dihydro-4H-1,3-thiazin-2-amine
FORMUL      4B2    C15 H14 F2 N4 S1

RESIDUE   4B3     59
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   BR1
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      BR1    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N27    3 C11  C28 HN27
CONECT      C28    4 N27  C30  C34  H28
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32  C42  C46
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C50  C54
CONECT      C34    4 C28  C33 H341 H342
CONECT      C42    4 C31 H421 H422 H423
CONECT      C46    4 C31 H461 H462 H463
CONECT      C50    4 C33 H501 H502 H503
CONECT      C54    4 C33 H541 H542 H543
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    4B3             59
HETNAM     4B3 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCY
HETNAM   2 4B3 CLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID
FORMUL      4B3    C23 H28 Br1 N1 O5 S1

RESIDUE   4B5    101
CONECT      O47    1 C04
CONECT      C04    3 O47  O03  N05
CONECT      O03    2 C04  C02
CONECT      C02    4 O03  C01  C48  C49
CONECT      C01    4 C02  H19  H20  H21
CONECT      C48    4 C02  H47  H48  H49
CONECT      C49    4 C02  H50  H51  H52
CONECT      N05    3 C04  C06  H24
CONECT      C06    4 N05  C07  C40  H18
CONECT      C07    4 C06  O39  C08  H17
CONECT      O39    2 C07  H39
CONECT      C40    4 C06  C41  H40  H41
CONECT      C41    3 C40  C42  C43
CONECT      C42    3 C41  C44  H42
CONECT      C43    3 C41  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C46  H45
CONECT      C46    3 C44  C45  H46
CONECT      C08    4 C07  C09  H15  H16
CONECT      C09    4 C08  C10  C32  H14
CONECT      C10    3 C09  O31  N11
CONECT      O31    1 C10
CONECT      C32    4 C09  C33  H32  H33
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C33  C36  H34
CONECT      C35    3 C33  C37  H35
CONECT      C36    3 C34  C38  H36
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C36  C37  H38
CONECT      N11    3 C10  C12  H25
CONECT      C12    4 N11  C13  C27  H13
CONECT      C13    3 C12  O26  N14
CONECT      O26    1 C13
CONECT      C27    4 C12  C28  H30  H31
CONECT      C28    4 C27  C30  C29  H7
CONECT      C30    4 C28  H1   H2   H3
CONECT      C29    4 C28  H4   H5   H6
CONECT      N14    3 C13  C15  H26
CONECT      C15    4 N14  C16  C19  H12
CONECT      C16    3 C15  O18  N17
CONECT      O18    1 C16
CONECT      C19    4 C15  C20  H22  H23
CONECT      C20    3 C19  C22  C21
CONECT      C22    3 C20  C24  H8
CONECT      C21    3 C20  C23  H11
CONECT      C24    3 C22  C25  H10
CONECT      C23    3 C21  C25  H9
CONECT      C25    3 C24  C23  H29
CONECT      N17    3 C16  H27  H28
CONECT      H19    1 C01
CONECT      H20    1 C01
CONECT      H21    1 C01
CONECT      H47    1 C48
CONECT      H48    1 C48
CONECT      H49    1 C48
CONECT      H50    1 C49
CONECT      H51    1 C49
CONECT      H52    1 C49
CONECT      H24    1 N05
CONECT      H18    1 C06
CONECT      H17    1 C07
CONECT      H39    1 O39
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H14    1 C09
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H25    1 N11
CONECT      H13    1 C12
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H7     1 C28
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H3     1 C30
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 C29
CONECT      H26    1 N14
CONECT      H12    1 C15
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H8     1 C22
CONECT      H11    1 C21
CONECT      H10    1 C24
CONECT      H9     1 C23
CONECT      H29    1 C25
CONECT      H27    1 N17
CONECT      H28    1 N17
END   
HET    4B5            101
HETNAM     4B5 N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4
HETNAM   2 4B5 -hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
FORMUL      4B5    C39 H52 N4 O6

RESIDUE   4B6     37
CONECT      N1     3 C6   C7   H1
CONECT      N3     3 C11  C12  H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   H5   H6   H7
CONECT      C10    3 C9   S1   H8
CONECT      C13    3 C12  C14  H9
CONECT      C15    3 C14  C16  H10
CONECT      C17    3 C12  C16  F1
CONECT      C1     3 C6   C2   H11
CONECT      C11    3 N3   N2   S1
CONECT      C12    3 N3   C13  C17
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C4   C2   C9
CONECT      C9     3 C10  C3   N2
CONECT      F1     1 C17
CONECT      N2     2 C11  C9
CONECT      O1     1 C7
CONECT      S1     2 C10  C11
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C2
END   
HET    4B6             37
HETNAM     4B6 N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}aceta
HETNAM   2 4B6 mide
FORMUL      4B6    C17 H14 F1 N3 O1 S1

RESIDUE   4B7     67
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C14
CONECT      N1     3 C1   C2   H2
CONECT      C2     3 N1   C13  C3
CONECT      C13    3 C2   C12  H11
CONECT      C12    3 C13  C5   H10
CONECT      C5     3 C12  O2   C4
CONECT      O2     2 C5   C6
CONECT      C6     3 O2   C11  C7
CONECT      C11    3 C6   C10  H9
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C6   C8   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C14    3 C1   C15  S
CONECT      C15    3 C14  N2   H12
CONECT      N2     2 C15  C16
CONECT      C16    3 N2   S    N3
CONECT      S      2 C14  C16
CONECT      N3     3 C16  C17  H13
CONECT      C17    3 N3   C27  N4
CONECT      C27    3 C17  C20  H30
CONECT      C20    3 C27  N5   N6
CONECT      N5     2 C20  C18
CONECT      C18    3 N5   C19  N4
CONECT      C19    4 C18  H14  H15  H16
CONECT      N4     2 C17  C18
CONECT      N6     3 C20  C26  C21
CONECT      C26    4 N6   C25  H28  H29
CONECT      C25    4 C26  N7   H27  H26
CONECT      N7     3 C25  C22  C23
CONECT      C22    4 N7   C21  H19  H20
CONECT      C21    4 N6   C22  H17  H18
CONECT      C23    4 N7   C24  H22  H21
CONECT      C24    4 C23  O3   H23  H24
CONECT      O3     2 C24  H25
CONECT      H2     1 N1
CONECT      H11    1 C13
CONECT      H10    1 C12
CONECT      H9     1 C11
CONECT      H8     1 C10
CONECT      H7     1 C9
CONECT      H6     1 C8
CONECT      H5     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H12    1 C15
CONECT      H13    1 N3
CONECT      H30    1 C27
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H27    1 C25
CONECT      H26    1 C25
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H22    1 C23
CONECT      H21    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 O3
END   
HET    4B7             67
HETNAM     4B7 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimi
HETNAM   2 4B7 din-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carb
HETNAM   3 4B7 oxamide
FORMUL      4B7    C27 H29 N7 O3 S1

RESIDUE   4B8     29
CONECT      CAI    3 CAO  CAR  H1
CONECT      CAO    3 CAI CLAC  CAS
CONECT     CLAC    1 CAO
CONECT      CAS    3 CAO  OAB  CAP
CONECT      OAB    2 CAS  H2
CONECT      CAP    3 CAS CLAD  CAJ
CONECT     CLAD    1 CAP
CONECT      CAJ    3 CAP  CAR  H3
CONECT      CAR    3 CAI  CAJ  CAU
CONECT      CAU    3 CAR  OAM  NAL
CONECT      OAM    2 CAU  CAT
CONECT      NAL    2 CAU  NAK
CONECT      NAK    2 NAL  CAT
CONECT      CAT    3 OAM  NAK  CAQ
CONECT      CAQ    3 CAT  CAG  CAH
CONECT      CAG    3 CAQ  CAE  H4
CONECT      CAE    3 CAG  CAN  H5
CONECT      CAN    3 CAE  OAA  CAF
CONECT      OAA    2 CAN  H6
CONECT      CAF    3 CAN  CAH  H7
CONECT      CAH    3 CAQ  CAF  H8
CONECT      H1     1 CAI
CONECT      H2     1 OAB
CONECT      H3     1 CAJ
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 OAA
CONECT      H7     1 CAF
CONECT      H8     1 CAH
END   
HET    4B8             29
HETNAM     4B8 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-y
HETNAM   2 4B8 l]phenol
FORMUL      4B8    C14 H8 Cl2 N2 O3

RESIDUE   4BA     29
CONECT      N4C    3 C5C  C7D  HN4
CONECT      C5C    4 N4C  C6C  H15  H25
CONECT      C6C    4 C5C  C7C  H16  H26
CONECT      C7C    3 C6C  O8C  O9C
CONECT      O8C    2 C7C  HO8
CONECT      O9C    1 C7C
CONECT      C1D    3 C2D  C6D  C7D
CONECT      C2D    3 C1D  C3D  HC2
CONECT      C3D    3 C2D  C4D  HC3
CONECT      C4D    3 C3D  C5D  C
CONECT      C5D    3 C4D  C6D  HC5
CONECT      C6D    3 C1D  C5D  HC6
CONECT      C7D    4 N4C  C1D  H17  H27
CONECT      C      3 C4D  O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      HN4    1 N4C
CONECT      H15    1 C5C
CONECT      H25    1 C5C
CONECT      H16    1 C6C
CONECT      H26    1 C6C
CONECT      HO8    1 O8C
CONECT      HC2    1 C2D
CONECT      HC3    1 C3D
CONECT      HC5    1 C5D
CONECT      HC6    1 C6D
CONECT      H17    1 C7D
CONECT      H27    1 C7D
CONECT      HO2    1 O2
END   
HET    4BA             29
HETNAM     4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID
FORMUL      4BA    C11 H13 N1 O4

RESIDUE   4BB     43
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAY    4 CAA  CAB  CAC  CAW
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAW    3 CAY  CAM  CAL
CONECT      CAM    3 CAW  CAK  HAM
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAL    3 CAW  CAJ  HAL
CONECT      CAJ    3 CAL  CAS  HAJ
CONECT      CAS    3 CAK  CAJ  CAQ
CONECT      CAQ    3 CAS  OAD  NAP
CONECT      OAD    1 CAQ
CONECT      NAP    3 CAQ  NAO HNAP
CONECT      NAO    2 NAP  CAI
CONECT      CAI    3 NAO  CAT  HAI
CONECT      CAT    3 CAI  CAN  CAV
CONECT      CAN    3 CAT  CAR  HAN
CONECT      CAR    3 CAN BRAG  CAU
CONECT     BRAG    1 CAR
CONECT      CAU    3 CAR  OAE  CAX
CONECT      OAE    2 CAU HOAE
CONECT      CAX    3 CAU BRAH  CAV
CONECT     BRAH    1 CAX
CONECT      CAV    3 CAT  CAX  OAF
CONECT      OAF    2 CAV HOAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT     HNAP    1 NAP
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
END   
HET    4BB             43
HETNAM     4BB 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)
HETNAM   2 4BB methylidene]benzohydrazide
FORMUL      4BB    C18 H18 Br2 N2 O3

RESIDUE   4BC     43
CONECT      C15    3 C12  C8   H15
CONECT      C12    3 C15  O17  C16
CONECT      O17    2 C12  C19
CONECT      C19    4 O17  O18 H191 H192
CONECT      O18    2 C19  C16
CONECT      C16    3 C12  O18  C22
CONECT      C22    3 C16  C20  H22
CONECT      C20    3 C22  C8   H20
CONECT      C8     3 C15  C20  C4
CONECT      C4     3 C8   C1   C2
CONECT      C1     3 C4   C7   N5
CONECT      C7     3 C1   O21  O23
CONECT      O21    2 C7   H21
CONECT      O23    1 C7
CONECT      N5     3 C1   N3   HN5
CONECT      C2     3 C4   N3   C6
CONECT      N3     2 N5   C2
CONECT      C6     3 C2   C10  C9
CONECT      C10    3 C6   C14  H10
CONECT      C14    3 C10  C26  C13
CONECT      C26    4 C14  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C13    3 C14  O25  C11
CONECT      O25    2 C13  H25
CONECT      C11    3 C13  C9   H11
CONECT      C9     3 C6   C11  O24
CONECT      O24    2 C9   H24
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H25    1 O25
CONECT      H11    1 C11
CONECT      H24    1 O24
END   
HET    4BC             43
HETNAM     4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL
HETNAM   2 4BC )-2H-PYRAZOLE-3-CARBOXYLIC ACID
FORMUL      4BC    C19 H16 N2 O6

RESIDUE   4BD     48
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      C3A    4 PA   F1A  F2A  PB
CONECT      F1A    1 C3A
CONECT      F2A    1 C3A
CONECT      O5'    2 PA   C5'
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HO3G
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1G    1 O1G
xxCONECT     HO3G    1 O3G
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    4BD             48
HETNAM     4BD 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl
HETNAM   2 4BD ]methyl}(hydroxy)phosphoryl]thymidine
FORMUL      4BD    C11 H17 F2 N2 O13 P3

RESIDUE   4BE     31
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAP    3 CAH BRAD  CAI
CONECT     BRAD    1 CAP
CONECT      CAI    3 CAP  CAK  HAI
CONECT      CAK    3 CAI  CAU  HAK
CONECT      CAU    3 CAJ  CAK  CAO
CONECT      CAO    3 CAU  OAA  NAN
CONECT      OAA    1 CAO
CONECT      NAN    3 CAO  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAT  HAG
CONECT      CAT    3 CAG  CAL  CAS
CONECT      CAL    3 CAT  CAQ  HAL
CONECT      CAQ    3 CAL BRAE  CAR
CONECT     BRAE    1 CAQ
CONECT      CAR    3 CAQ  OAB  CAV
CONECT      OAB    2 CAR HOAB
CONECT      CAV    3 CAR BRAF  CAS
CONECT     BRAF    1 CAV
CONECT      CAS    3 CAT  CAV  OAC
CONECT      OAC    2 CAS HOAC
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    4BE             31
HETNAM     4BE 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy
HETNAM   2 4BE lidene]benzohydrazide
FORMUL      4BE    C14 H9 Br3 N2 O3

RESIDUE   4BF     23
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  BR   CE2
CONECT      BR     1 CZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HT1
CONECT      O      1 C
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HT1    1 OXT
END   
HET    4BF             23
HETSYN     4BF P-BROMO-L-PHENYLALANINE
HETNAM     4BF 4-BROMO-L-PHENYLALANINE
FORMUL      4BF    C9 H10 Br1 N1 O2

RESIDUE   4BG     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C12  C10
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C14  H11
CONECT      C14    3 C13  C11  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  N19  H18 H18A
CONECT      N19    3 C18 HN19 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
END   
HET    4BG             35
HETSYN     4BG 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide
HETNAM     4BG N-[4-(benzyloxy)phenyl]glycinamide
FORMUL      4BG    C15 H16 N2 O2

RESIDUE   4BH     35
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C5
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C6
CONECT      O4     2 C4   H4
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   N1   C9
CONECT      N1     3 C7   N2   H1
CONECT      N2     2 N1   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C7   C8   N3
CONECT      N3     3 C9   C11  C15
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 C15  N4  H141 H142
CONECT      N4     3 C12  C14  HA
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N4
END   
HET    4BH             35
HETNAM     4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,
HETNAM   2 4BH 3-DIOL
FORMUL      4BH    C13 H15 Cl1 N4 O2

RESIDUE   4BI     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   C17
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      C11    4 C5   C12  O15  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12 H221
CONECT      O14    1 C12
CONECT      O15    2 C11  C16
CONECT      C16    4 O15  C25  C26  C27
CONECT      C17    4 C6   H17 H17A H17B
CONECT      C18    3 C4   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      CL     1 C21
CONECT      C25    4 C16  H25 H25A H25B
CONECT      C26    4 C16  H26 H26A H26B
CONECT      C27    4 C16  H27 H27A H27B
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     H221    1 O13
END   
HET    4BI             49
HETNAM     4BI (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-
HETNAM   2 4BI yl]ethanoic acid
FORMUL      4BI    C22 H22 Cl1 N1 O3

RESIDUE   4BJ     70
CONECT      CBK    4 OBJ  H1   H2   H3
CONECT      OBJ    2 CBK  CBE
CONECT      CBE    3 OBJ  CBD  CBF
CONECT      CBD    3 CBE  CBC  H4
CONECT      CBF    3 CBE  OBI  CBG
CONECT      OBI    2 CBF  CBL
CONECT      CBL    4 OBI  H5   H6   H7
CONECT      CBG    3 CBF  CBH  H8
CONECT      CBH    3 CBG  CBC  H9
CONECT      CBC    3 CBD  CBH  SAZ
CONECT      SAZ    4 CBC  OBA  OBB  NAK
CONECT      OBA    1 SAZ
CONECT      OBB    1 SAZ
CONECT      NAK    3 SAZ  CAC  H10
CONECT      CAC    3 NAK  CAD  CAB
CONECT      CAD    3 CAC  CAE  H11
CONECT      CAE    3 CAD  NAG  CAF
CONECT      NAG    3 CAE  CBO  CAH
CONECT      CBO    4 NAG  H12  H13  H14
CONECT      CAH    3 NAG  OBM  NAI
CONECT      OBM    1 CAH
CONECT      NAI    3 CAH  CBN  CAF
CONECT      CBN    4 NAI  H15  H16  H17
CONECT      CAF    3 CAE  NAI  CAA
CONECT      CAA    3 CAF  CAB  H18
CONECT      CAB    3 CAC  CAA  OAJ
CONECT      OAJ    2 CAB  CAL
CONECT      CAL    3 OAJ  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H19
CONECT      CAQ    3 CAL  CAP  H20
CONECT      CAP    3 CAQ  CAO  H21
CONECT      CAO    3 CAP  CAN  H22
CONECT      CAN    3 CAM  CAO  OAR
CONECT      OAR    2 CAN  CAS
CONECT      CAS    4 OAR  CAT  H23  H24
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  H25
CONECT      CAV    3 CAU  CAW  H26
CONECT      CAW    3 CAV  CAX  H27
CONECT      CAX    3 CAW  CAY  H28
CONECT      CAY    3 CAT  CAX  H29
CONECT      H1     1 CBK
CONECT      H2     1 CBK
CONECT      H3     1 CBK
CONECT      H4     1 CBD
CONECT      H5     1 CBL
CONECT      H6     1 CBL
CONECT      H7     1 CBL
CONECT      H8     1 CBG
CONECT      H9     1 CBH
CONECT      H10    1 NAK
CONECT      H11    1 CAD
CONECT      H12    1 CBO
CONECT      H13    1 CBO
CONECT      H14    1 CBO
CONECT      H15    1 CBN
CONECT      H16    1 CBN
CONECT      H17    1 CBN
CONECT      H18    1 CAA
CONECT      H19    1 CAM
CONECT      H20    1 CAQ
CONECT      H21    1 CAP
CONECT      H22    1 CAO
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H25    1 CAU
CONECT      H26    1 CAV
CONECT      H27    1 CAW
CONECT      H28    1 CAX
CONECT      H29    1 CAY
END   
HET    4BJ             70
HETNAM     4BJ N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihy
HETNAM   2 4BJ dro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonami
HETNAM   3 4BJ de
FORMUL      4BJ    C30 H29 N3 O7 S1

RESIDUE   4BK     64
CONECT      CAX    4 CAW  H1   H2   H3
CONECT      CAW    4 CAX  CAY  CAV  H4
CONECT      CAY    4 CAW  H5   H6   H7
CONECT      CAV    4 CAW  OAU  H8   H9
CONECT      OAU    2 CAV  CAS
CONECT      CAS    3 OAU  CAT  CAR
CONECT      CAT    3 CAS  CAO  H10
CONECT      CAR    3 CAS  CAQ  H11
CONECT      CAQ    3 CAR  CAP  H12
CONECT      CAP    3 CAQ  CAO  H13
CONECT      CAO    3 CAT  CAP  OAN
CONECT      OAN    2 CAO  CAC
CONECT      CAC    3 OAN  CAD  CAB
CONECT      CAD    3 CAC  CAE  H14
CONECT      CAE    3 CAD  NAG  CAF
CONECT      NAG    3 CAE  CAL  CAH
CONECT      CAL    4 NAG  H15  H16  H17
CONECT      CAH    3 NAG  OAJ  NAI
CONECT      OAJ    1 CAH
CONECT      NAI    3 CAH  CAK  CAF
CONECT      CAK    4 NAI  H18  H19  H20
CONECT      CAF    3 CAE  NAI  CAA
CONECT      CAA    3 CAF  CAB  H21
CONECT      CAB    3 CAC  CAA  NAM
CONECT      NAM    3 CAB  SAZ  H22
CONECT      SAZ    4 NAM  OBA  OBB  CBC
CONECT      OBA    1 SAZ
CONECT      OBB    1 SAZ
CONECT      CBC    3 SAZ  CBG  NBD
CONECT      CBG    3 CBC  NBF  H23
CONECT      NBD    2 CBC  CBE
CONECT      CBE    3 NBD  CBI  NBF
CONECT      CBI    4 CBE  H24  H25  H26
CONECT      NBF    3 CBG  CBE  CBH
CONECT      CBH    4 NBF  H27  H28  H29
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAW
CONECT      H5     1 CAY
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAT
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAP
CONECT      H14    1 CAD
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAK
CONECT      H21    1 CAA
CONECT      H22    1 NAM
CONECT      H23    1 CBG
CONECT      H24    1 CBI
CONECT      H25    1 CBI
CONECT      H26    1 CBI
CONECT      H27    1 CBH
CONECT      H28    1 CBH
CONECT      H29    1 CBH
END   
HET    4BK             64
HETNAM     4BK N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,
HETNAM   2 4BK 3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazo
HETNAM   3 4BK le-4-sulfonamide
FORMUL      4BK    C24 H29 N5 O5 S1

RESIDUE   4BL     22
CONECT      C1     3 N2   C3   C5
CONECT      N2     3 C1   C4   HN2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 N2   C6   C7
CONECT      C5     3 C1   O8   O10
CONECT      C6     3 C3   C4   C9
CONECT      C7     3 C4   C11  H7
CONECT      O8     2 C5   HO8
CONECT      C9     3 C6   C12  H9
CONECT      O10    1 C5
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C9   C11  H12
CONECT      C13    4 C11  H13 H13A H13B
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN2    1 N2
END   
HET    4BL             22
HETNAM     4BL 6-methyl-1H-indole-2-carboxylic acid
FORMUL      4BL    C10 H9 N1 O2

RESIDUE   4BM     40
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  I23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F24
CONECT      N07    3 C01  C08 HN07
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  F26
CONECT      C13    3 C08  C12  F25
CONECT      C14    3 C09  N15  O16
CONECT      N15    3 C14  O17 HN15
CONECT      O16    1 C14
CONECT      O17    2 N15  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  O22  H20 H20A
CONECT      O21    2 C19 HO21
CONECT      O22    2 C20 HO22
CONECT      I23    1 C04
CONECT      F24    1 C06
CONECT      F25    1 C13
CONECT      F26    1 C12
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     HN07    1 N07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
END   
HET    4BM             40
HETNAM     4BM N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fl
HETNAM   2 4BM uoro-4-iodophenyl)amino]benzamide
FORMUL      4BM    C16 H14 F3 I1 N2 O4

RESIDUE   4BN    138
CONECT      O1     1 C3
CONECT      C3     3 O1   C2   C4
CONECT      C2     4 C3   C1   H1   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C5   C1   C19  C9
CONECT      C1     4 C2   C10  H4   H5
CONECT      C19    4 C10  H6   H7   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12  H10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C18  C17  C14
CONECT      C18    4 C13  H14  H15  H16
CONECT      C17    4 C13  C20  C16  H17
CONECT      C20    4 C17  C21  C1'  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      C16    4 C17  C15  H22  H23
CONECT      C15    4 C16  C14  H24  H25
CONECT      C14    4 C13  C15  C8   H26
CONECT      C8     4 C9   C14  C7   H27
CONECT      C7     4 C8   C6   H28  H29
CONECT      C6     4 C5   C7   H30  H31
CONECT      O1'    1 C1'
CONECT      C1'    3 C20  O1'  S1P
CONECT      S1P    2 C1'  C2P
CONECT      C2P    4 S1P  C3P  H32  H33
CONECT      C3P    4 C2P  N4P  H34  H35
CONECT      N4P    3 C3P  C5P  H36
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H37  H38
CONECT      C7P    4 C6P  N8P  H39  H40
CONECT      N8P    3 C7P  C9P  H41
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H42
CONECT      OAP    2 CAP  H43
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP  H44  H45  H46
CONECT      CEP    4 CBP  H47  H48  H49
CONECT      CCP    4 CBP  O6A  H50  H51
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    2 P2A  H52
CONECT      O5A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    2 P1A  H53
CONECT      O2A    1 P1A
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H54  H55
CONECT      C4B    4 C5B  C3B  O4B  H56
CONECT      C3B    4 C4B  O3B  C2B  H57
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O9A  O8A  O7A
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  H58
CONECT      O7A    2 P3B  H59
CONECT      C2B    4 C3B  O2B  C1B  H60
CONECT      O2B    2 C2B  H61
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 C2B  O4B  N9A  H62
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H63
CONECT      C8A    3 N9A  N7A  H64
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N1A    2 C2A  C6A
CONECT      N6A    3 C6A  H65  H66
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C14
CONECT      H27    1 C8
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C2P
CONECT      H33    1 C2P
CONECT      H34    1 C3P
CONECT      H35    1 C3P
CONECT      H36    1 N4P
CONECT      H37    1 C6P
CONECT      H38    1 C6P
CONECT      H39    1 C7P
CONECT      H40    1 C7P
CONECT      H41    1 N8P
CONECT      H42    1 CAP
CONECT      H43    1 OAP
CONECT      H44    1 CDP
CONECT      H45    1 CDP
CONECT      H46    1 CDP
CONECT      H47    1 CEP
CONECT      H48    1 CEP
CONECT      H49    1 CEP
CONECT      H50    1 CCP
CONECT      H51    1 CCP
xxCONECT      H52    1 O4A
xxCONECT      H53    1 O1A
CONECT      H54    1 C5B
CONECT      H55    1 C5B
CONECT      H56    1 C4B
CONECT      H57    1 C3B
xxCONECT      H58    1 O8A
xxCONECT      H59    1 O7A
CONECT      H60    1 C2B
CONECT      H61    1 O2B
CONECT      H62    1 C1B
CONECT      H63    1 C2A
CONECT      H64    1 C8A
CONECT      H65    1 N6A
CONECT      H66    1 N6A
END   
HET    4BN            138
HETNAM     4BN 3-oxo-4-pregnene-20-carboxyl-Coenzyme A
FORMUL      4BN    C43 H66 N7 O18 P3 S1

RESIDUE   4BO     41
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C24    3 C23  C19  H24
CONECT      C11    3 C12  C16  N9
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      O1     1 C2
CONECT      C2     3 O1   C4   O3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C7     3 C5   N9   O8
CONECT      C5     4 C4   C7   N6   H5
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C24  C22  H23
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  O17  H18 H18A
CONECT      O17    2 C14  C18
CONECT      C16    3 C11  C15  H16
CONECT      N9     3 C11  C7   HN9
CONECT      O8     1 C7
CONECT      N6     3 C5   HN6 HN6A
CONECT      O3     2 C2   HO3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT      HN9    1 N9
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HO3    1 O3
END   
HET    4BO             41
HETNAM     4BO (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]buta
HETNAM   2 4BO noic acid
FORMUL      4BO    C17 H18 N2 O4

RESIDUE   4BP     28
CONECT      C12    4 C11  H1   H2   BR2
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  C09  H4
CONECT      C09    3 C10  C08  H5
CONECT      C13    3 C11  C14  H6
CONECT      C14    3 C13  C08  H7
CONECT      C08    3 C09  C14  C05
CONECT      C05    3 C08  C04  C06
CONECT      C04    3 C05  C03  H8
CONECT      C03    3 C04  C02  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C02  H11
CONECT      C02    3 C03  C07  C01
CONECT      C01    4 C02  H12  H13  BR1
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H4     1 C10
CONECT      H5     1 C09
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C04
CONECT      H9     1 C03
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      BR1    1 C01
CONECT      BR2    1 C12
END   
HET    4BP             28
HETNAM     4BP 4,4'-bis(bromomethyl)biphenyl
FORMUL      4BP    C14 H12 Br2

RESIDUE   4BQ     44
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  C19
CONECT      C19    4 C20  O18  H19 H19A
CONECT      O18    2 C19  C15
CONECT      C15    3 O18  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  N10
CONECT      N10    3 C12  C8  HN10
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C4   H6   H6A
CONECT      C4     4 C6   C2   N5   H4
CONECT      C2     3 C4   O3   O1
CONECT      O3     1 C2
CONECT      O1     2 C2   HO1
CONECT      N5     3 C4   HN5 HN5A
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    4BQ             44
HETSYN     4BQ N-[4-(phenylmethoxy)phenyl]-L-glutamine
HETNAM     4BQ (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pent
HETNAM   2 4BQ anoic acid
FORMUL      4BQ    C18 H20 N2 O4

RESIDUE   4BR     25
CONECT      CA1    3 CB1  CB2  HA1
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CG1    3 CB1  CD   CH2
CONECT      CD     3 CG1  CG2  HD
CONECT      CG2    3 CD   CB2  HG2
CONECT      CB2    3 CA1  CG2  O
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2 HZ21 HZ22
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      CH2    4 CG1 HH21 HH22 HH23
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HD     1 CD
CONECT      HG2    1 CG2
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HP1    1 P
END   
HET    4BR             25
HETNAM     4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
FORMUL      4BR    C9 H12 O3 P1 1-

RESIDUE   4BS     41
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C9   HN7
CONECT      C9     3 N7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    4BS             41
HETNAM     4BS 4-amino-N-[4-(benzyloxy)phenyl]butanamide
FORMUL      4BS    C17 H20 N2 O2

RESIDUE   4BT     36
CONECT      CA     4 CB   S   HCA1 HCA2
CONECT      CB     4 CA   C1  HCB1 HCB2
CONECT      C4     3 C5   C3   CD
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C1   H61
CONECT      C1     3 CB   C6   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C4   C2   H31
CONECT      CD     4 C4   CC  HCD1 HCD2
CONECT      CC     4 CD   S'  HCC1 HCC2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      C'     3 N1'  S'   N2'
CONECT      S'     2 CC   C'
CONECT      N2'    2 C'  HN2'
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 CA   C
CONECT      N2     2 C   HN21
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN2'    1 N2'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
END   
HET    4BT             36
HETSYN     4BT S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
HETNAM     4BT 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-
HETNAM   2 4BT ISOTHIOUREA
FORMUL      4BT    C12 H18 N4 S2

RESIDUE   4BU     48
CONECT      O9     1 C8
CONECT      C8     3 O9   C7   N10
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C4   H6   H6A
CONECT      C4     4 C6   N5   C2   H4
CONECT      N5     3 C4   HN5 HN5A
CONECT      C2     3 C4   O3   O1
CONECT      O3     1 C2
CONECT      O1     2 C2   HO1
CONECT      N10    3 C8   C12 HN10
CONECT      C12    3 N10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C15  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    4 C19  O21  C23  H20
CONECT      O21    2 C20 HO21
CONECT      C23    3 C20  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HO1    1 O1
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    4BU             48
HETNAM     4BU (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phen
HETNAM   2 4BU yl]amino]-5-oxo-pentanoic acid
FORMUL      4BU    C19 H22 N2 O5

RESIDUE   4BV     63
CONECT      CBG    4 CBH  CBF  H1   H2
CONECT      CBH    4 CBG  OBI  H3   H4
CONECT      OBI    2 CBH  CBJ
CONECT      CBJ    4 OBI  CBF  H5   H6
CONECT      CBF    4 CBG  CBJ  CBE  H7
CONECT      CBE    4 CBF  OBD  H8   H9
CONECT      OBD    2 CBE  CAZ
CONECT      CAZ    3 OBD  CAY  CBA
CONECT      CAY    3 CAZ  CAX  H10
CONECT      CBA    3 CAZ  CBB  H11
CONECT      CBB    3 CBA  CBC  H12
CONECT      CBC    3 CBB  CAX  H13
CONECT      CAX    3 CAY  CBC  OAM
CONECT      OAM    2 CAX  CAB
CONECT      CAB    3 OAM  CAA  CAC
CONECT      CAA    3 CAB  CAF  H14
CONECT      CAF    3 CAA  NAI  CAE
CONECT      NAI    3 CAF  CAK  CAH
CONECT      CAK    4 NAI  H15  H16  H17
CONECT      CAH    3 NAI  OAJ  NAG
CONECT      OAJ    1 CAH
CONECT      NAG    3 CAH  CAL  CAE
CONECT      CAL    4 NAG  H18  H19  H20
CONECT      CAE    3 CAF  NAG  CAD
CONECT      CAD    3 CAE  CAC  H21
CONECT      CAC    3 CAB  CAD  NAN
CONECT      NAN    3 CAC  SAO  H22
CONECT      SAO    4 NAN  OAP  OAQ  CAR
CONECT      OAP    1 SAO
CONECT      OAQ    1 SAO
CONECT      CAR    3 SAO  CAV  NAS
CONECT      CAV    3 CAR  NAU  H23
CONECT      NAS    2 CAR  CAT
CONECT      CAT    3 NAS  NAU  H24
CONECT      NAU    3 CAV  CAT  CAW
CONECT      CAW    4 NAU  H25  H26  H27
CONECT      H1     1 CBG
CONECT      H2     1 CBG
CONECT      H3     1 CBH
CONECT      H4     1 CBH
CONECT      H5     1 CBJ
CONECT      H6     1 CBJ
CONECT      H7     1 CBF
CONECT      H8     1 CBE
CONECT      H9     1 CBE
CONECT      H10    1 CAY
CONECT      H11    1 CBA
CONECT      H12    1 CBB
CONECT      H13    1 CBC
CONECT      H14    1 CAA
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAD
CONECT      H22    1 NAN
CONECT      H23    1 CAV
CONECT      H24    1 CAT
CONECT      H25    1 CAW
CONECT      H26    1 CAW
CONECT      H27    1 CAW
END   
HET    4BV             63
HETNAM     4BV N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylme
HETNAM   2 4BV thoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-meth
HETNAM   3 4BV yl-1H-imidazole-4-sulfonamide
FORMUL      4BV    C24 H27 N5 O6 S1

RESIDUE   4BW     69
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAT  CBE
CONECT      NAT    3 CBC  CBA  H1
CONECT      CBA    3 NAT  NAA  NAS
CONECT      NAA    3 CBA  H2   H3
CONECT      NAS    2 CBA  CBG
CONECT      CBG    3 NAS  CBE  NBQ
CONECT      CBE    3 CBC  CBG  NAR
CONECT      NAR    2 CBE  CAL
CONECT      CAL    3 NAR  NBQ  H4
CONECT      NBQ    3 CBG  CAL  CBO
CONECT      CBO    4 NBQ  CBI  OAX  H5
CONECT      CBI    4 CBO  OAG  CBM  H6
CONECT      OAG    2 CBI  H7
CONECT      OAX    2 CBO  CBK
CONECT      CBK    4 OAX  CAN  CBM  H8
CONECT      CAN    4 CBK  OAV  H9   H10
CONECT      OAV    2 CAN  PBR
CONECT      PBR    4 OAV  O3'  OAH  OAD
CONECT      O3'    2 PBR  C3'
CONECT      OAH    2 PBR  H11
CONECT      OAD    1 PBR
CONECT      CBM    4 CBI  CBK  OAZ  H12
CONECT      OAZ    2 CBM  PBS
CONECT      PBS    4 OAZ  OAI  OAE  O5'
CONECT      OAI    1 PBS
CONECT      OAE    2 PBS  H13
CONECT      O5'    2 PBS  C5'
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 O3'  C4'  C2'  H17
CONECT      C2'    4 C3'  O2'  C1'  H18
CONECT      O2'    2 C2'  H19
CONECT      C1'    4 O4'  C2'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 NAT
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAL
CONECT      H5     1 CBO
CONECT      H6     1 CBI
CONECT      H7     1 OAG
CONECT      H8     1 CBK
CONECT      H9     1 CAN
CONECT      H10    1 CAN
xxCONECT      H11    1 OAH
CONECT      H12    1 CBM
xxCONECT      H13    1 OAE
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 C2'
CONECT      H19    1 O2'
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    4BW             69
HETSYN     4BW 3',3' cGAMP; c-GMP-AMP; c[G(3',5')pA(3',5')p]
HETNAM     4BW 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6
HETNAM   2 4BW -amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxi
HETNAM   3 4BW dooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tet
HETNAM   4 4BW raoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6
HETNAM   5 4BW -one
FORMUL      4BW    C20 H24 N10 O13 P2

RESIDUE   4BX     24
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C6   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO14    1 O14
CONECT      HN5    1 N5
END   
HET    4BX             24
HETNAM     4BX 3-(1H-benzimidazol-2-yl)propanoic acid
FORMUL      4BX    C10 H10 N2 O2

RESIDUE   4BY     22
CONECT      C1     3 N2   C3   C6
CONECT      N2     3 C1   C5   HN2
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N2   C4   C9
CONECT      C6     3 C1   O8   O10
CONECT      C7     3 C4   C11  H7
CONECT      O8     1 C6
CONECT      C9     3 C5   C12  H9
CONECT      O10    2 C6  HO10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C9   C11  H12
CONECT      C13    4 C11  H13 H13A H13B
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN2    1 N2
END   
HET    4BY             22
HETNAM     4BY 5-methyl-1H-indole-2-carboxylic acid
FORMUL      4BY    C10 H9 N1 O2

RESIDUE   4BZ     21
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     3 CZ   NQ1  NQ2
CONECT      NQ1    3 CH  HQ11 HQ12
CONECT      NQ2    2 CH  HQ21
CONECT      HA     1 OA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HQ11    1 NQ1
CONECT     HQ12    1 NQ1
CONECT     HQ21    1 NQ2
END   
HET    4BZ             21
HETNAM     4BZ 4-(HYDROXYMETHYL)BENZAMIDINE
FORMUL      4BZ    C8 H10 N2 O1

RESIDUE   4C0     44
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  N12  C23  H11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C11  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 HO25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO25    1 O25
CONECT      HN7    1 N7
END   
HET    4C0             44
HETSYN     4C0 (R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamin
HETSYN   2 4C0 o)-propionic acid
HETNAM     4C0 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanin
HETNAM   2 4C0 e
FORMUL      4C0    C19 H19 N3 O3

RESIDUE   4C1     87
CONECT      CAY    4 OAX  H1   H2   H3
CONECT      OAX    2 CAY  CAS
CONECT      CAS    3 OAX  CAR  CAT
CONECT      CAR    3 CAS  CAQ  H4
CONECT      CAT    3 CAS  OAW  CAU
CONECT      OAW    2 CAT  CAZ
CONECT      CAZ    4 OAW  H5   H6   H7
CONECT      CAU    3 CAT  CAV  H8
CONECT      CAV    3 CAU  CAQ  H9
CONECT      CAQ    3 CAR  CAV  SAN
CONECT      SAN    4 CAQ  OAO  OAP  NAM
CONECT      OAO    1 SAN
CONECT      OAP    1 SAN
CONECT      NAM    3 SAN  CAB  H10
CONECT      CAB    3 NAM  CAA  CAC
CONECT      CAA    3 CAB  CAF  H11
CONECT      CAF    3 CAA  NAI  CAE
CONECT      NAI    3 CAF  CAK  CAH
CONECT      CAK    4 NAI  H12  H13  H14
CONECT      CAH    3 NAI  OAJ  NAG
CONECT      OAJ    1 CAH
CONECT      NAG    3 CAH  CAL  CAE
CONECT      CAL    4 NAG  H15  H16  H17
CONECT      CAE    3 CAF  NAG  CAD
CONECT      CAD    3 CAE  CAC  H18
CONECT      CAC    3 CAB  CAD  OBA
CONECT      OBA    2 CAC  CBB
CONECT      CBB    3 OBA  CBC  CBG
CONECT      CBC    3 CBB  CBD  H19
CONECT      CBG    3 CBB  CBF  H20
CONECT      CBF    3 CBG  OBH  CBE
CONECT      OBH    2 CBF  CBJ
CONECT      CBJ    4 OBH  CBK  H21  H22
CONECT      CBK    4 CBJ  CBL  H23  H24
CONECT      CBL    4 CBK  H25  H26  H27
CONECT      CBE    3 CBF  CBD  H28
CONECT      CBD    3 CBC  CBE  OBI
CONECT      OBI    2 CBD  CBM
CONECT      CBM    4 OBI  CBN  H29  H30
CONECT      CBN    4 CBM  CBO  H31  H32
CONECT      CBO    4 CBN  CBP  H33  H34
CONECT      CBP    4 CBO  NBQ  H35  H36
CONECT      NBQ    3 CBP  CBR  CBS
CONECT      CBR    4 NBQ  H38  H39  H40
CONECT      CBS    4 NBQ  H41  H42  H43
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H4     1 CAR
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CAU
CONECT      H9     1 CAV
CONECT      H10    1 NAM
CONECT      H11    1 CAA
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAD
CONECT      H19    1 CBC
CONECT      H20    1 CBG
CONECT      H21    1 CBJ
CONECT      H22    1 CBJ
CONECT      H23    1 CBK
CONECT      H24    1 CBK
CONECT      H25    1 CBL
CONECT      H26    1 CBL
CONECT      H27    1 CBL
CONECT      H28    1 CBE
CONECT      H29    1 CBM
CONECT      H30    1 CBM
CONECT      H31    1 CBN
CONECT      H32    1 CBN
CONECT      H33    1 CBO
CONECT      H34    1 CBO
CONECT      H35    1 CBP
CONECT      H36    1 CBP
CONECT      H38    1 CBR
CONECT      H39    1 CBR
CONECT      H40    1 CBR
CONECT      H41    1 CBS
CONECT      H42    1 CBS
CONECT      H43    1 CBS
END   
HET    4C1             87
HETNAM     4C1 N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3
HETNAM   2 4C1 -dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-d
HETNAM   3 4C1 imethoxybenzenesulfonamide
FORMUL      4C1    C32 H42 N4 O8 S1

RESIDUE   4C2     58
CONECT      C1     3 C7   C    N
CONECT      C2     3 C3   S    C5
CONECT      C3     3 C2   O1   C4
CONECT      O4     1 C21
CONECT      C7     3 C1   C21  N2
CONECT      C8     4 C9   N2   H1   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C10    4 C9   C19  N3   H5
CONECT      C11    4 C12  N3   H6   H7
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  F2   F1   F
CONECT      C19    4 C10  C20  H10  H11
CONECT      C20    4 C19  N2   H12  H13
CONECT      C21    3 O4   C7   C
CONECT      C      3 C1   C21  O
CONECT      O      1 C
CONECT      N      3 C1   S    H14
CONECT      S      4 C2   N    O2   O3
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C5     3 C2   C6   N1
CONECT      C6     4 C5   H15  H16  H17
CONECT      N1     2 C5   O1
CONECT      O1     2 C3   N1
CONECT      C4     4 C3   H18  H19  H20
CONECT      N2     3 C7   C8   C20
CONECT      N3     3 C10  C11  H21
CONECT      C18    3 C12  C17  H23
CONECT      C17    3 C15  C18  H24
CONECT      F2     1 C16
CONECT      F1     1 C16
CONECT      F      1 C16
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 N3
CONECT      H23    1 C18
CONECT      H24    1 C17
END   
HET    4C2             58
HETNAM     4C2 N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}pip
HETNAM   2 4C2 eridin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazol
HETNAM   3 4C2 e-4-sulfonamide
FORMUL      4C2    C22 H23 F3 N4 O5 S1

RESIDUE   4C4     64
CONECT      C1     3 C2   C13  C
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   C5
CONECT      O4     1 C22
CONECT      O5     2 C15  C
CONECT      C7     3 C8   C9   C6
CONECT      C8     4 C7   H8   H7   H6
CONECT      C9     4 C7   C10  H10  H9
CONECT      C10    4 C9   C11  H12  H11
CONECT      C11    4 C10  C12  H14  H13
CONECT      C12    4 C11  H17  H16  H15
CONECT      C13    3 C1   C14  O2
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 O5   C14  C16
CONECT      C16    4 C15  C18  C17  H
CONECT      C19    4 C20  C18  H26  H25
CONECT      C20    3 C19  C21  H27
CONECT      C21    3 C20  N    H28
CONECT      C22    3 O4   O3   N
CONECT      O3     2 C22  C23
CONECT      C23    4 O3   H30  H31  H32
CONECT      N      3 C21  C22  H29
CONECT      C18    4 C16  C19  H23  H24
CONECT      C17    4 C16  H20  H22  H21
CONECT      C      3 C1   O5   O
CONECT      O      1 C
CONECT      O2     2 C13  H18
CONECT      O1     1 C2
CONECT      C4     4 C3   H2   H1   H3
CONECT      C5     3 C3   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H6     1 C8
CONECT      H10    1 C9
CONECT      H9     1 C9
CONECT      H12    1 C10
CONECT      H11    1 C10
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H17    1 C12
CONECT      H16    1 C12
CONECT      H15    1 C12
CONECT      H19    1 C14
CONECT      H      1 C16
CONECT      H26    1 C19
CONECT      H25    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H20    1 C17
CONECT      H22    1 C17
CONECT      H21    1 C17
CONECT      H18    1 O2
CONECT      H2     1 C4
CONECT      H1     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H29    1 N
END   
HET    4C4             64
HETNAM     4C4 Myxopyronin B
FORMUL      4C4    C24 H33 N1 O6

RESIDUE   4C5     51
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N    C3   H2
CONECT      N      3 C2   H3   H4
CONECT      C3     4 C2   S    H6   H7
CONECT      S      2 C3   C4
CONECT      C4     4 S    C12  C18  C5
CONECT      C12    3 C4   C17  C13
CONECT      C17    3 C12  C16  H8
CONECT      C16    3 C17  C15  H9
CONECT      C15    3 C16  C14  H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C18    3 C4   C23  C19
CONECT      C23    3 C18  C22  H13
CONECT      C22    3 C23  C21  H14
CONECT      C21    3 C22  C20  H15
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C5     3 C4   C11  C6
CONECT      C11    3 C5   C10  H18
CONECT      C10    3 C11  C8   H19
CONECT      C8     3 C10  O3   C7
CONECT      O3     2 C8   C9
CONECT      C9     4 O3   H20  H21  H22
CONECT      C7     3 C8   C6   H23
CONECT      C6     3 C5   C7   H24
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C7
CONECT      H24    1 C6
END   
HET    4C5             51
HETNAM     4C5 (2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulf
HETNAM   2 4C5 anyl-propanoic acid
FORMUL      4C5    C23 H23 N1 O3 S1

RESIDUE   4C6     56
CONECT      C1     3 C7   C    N
CONECT      C2     3 C3   S    C5
CONECT      C3     3 C2   O1   C4
CONECT      O4     1 C21
CONECT      C7     3 C1   C21  N2
CONECT      C8     4 C9   N2   H1   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C10    4 C9   C11  C19  H5
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H10  H11  H12
CONECT      C19    4 C10  C20  H13  H14
CONECT      C20    4 C19  N2   H15  H16
CONECT      C21    3 O4   C7   C
CONECT      C      3 C1   C21  O
CONECT      O      1 C
CONECT      N      3 C1   S    H17
CONECT      S      4 C2   N    O2   O3
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C5     3 C2   C6   N1
CONECT      C6     4 C5   H18  H19  H20
CONECT      N1     2 C5   O1
CONECT      O1     2 C3   N1
CONECT      C4     4 C3   H21  H22  H23
CONECT      N2     3 C7   C8   C20
CONECT      C18    3 C12  C17  H24
CONECT      C17    3 C15  C18  H25
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 N
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C18
CONECT      H25    1 C17
END   
HET    4C6             56
HETNAM     4C6 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,
HETNAM   2 4C6 4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
FORMUL      4C6    C22 H25 N3 O5 S1

RESIDUE   4C7     58
CONECT      C1     4 O1   C2   H1   H2
CONECT      O1     2 C1   PA
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C5   H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C5     4 C3   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C8   H13  H14
CONECT      C8     4 C7   C10  C9   H15
CONECT      C10    4 C8   H16  H17  H18
CONECT      C9     4 C8   C11  H19  H20
CONECT      C11    4 C9   C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  C15  H25
CONECT      C14    4 C13  H26  H27  H28
CONECT      C15    4 C13  H29  H30  H31
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    2 PA   H32
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H33
CONECT      O3B    2 PB   H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C15
xxCONECT      H32    1 O1A
xxCONECT      H33    1 O2B
xxCONECT      H34    1 O3B
END   
HET    4C7             58
HETNAM     4C7 (3R,7S)-3,7,11-trimethyldodecyl trihydrogen diphosphate
FORMUL      4C7    C15 H34 O7 P2

RESIDUE   4C8     23
CONECT      BR2    1 CAF
CONECT      CAF    3 BR2  CAE  CAA
CONECT      CAE    3 CAF  CAD  H1
CONECT      CAD    3 CAE  BR1  CAC
CONECT      BR1    1 CAD
CONECT      CAC    3 CAD  CAB  H2
CONECT      CAB    3 CAC  BR3  CAA
CONECT      BR3    1 CAB
CONECT      CAA    3 CAF  CAB  OAJ
CONECT      OAJ    2 CAA  CAK
CONECT      CAK    3 OAJ  CAP  CAL
CONECT      CAP    3 CAK  BR4  CAO
CONECT      BR4    1 CAP
CONECT      CAO    3 CAP  CAN  H3
CONECT      CAN    3 CAO  BR5  CAM
CONECT      BR5    1 CAN
CONECT      CAM    3 CAN  CAL  H4
CONECT      CAL    3 CAK  CAM  H5
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAO
CONECT      H4     1 CAM
CONECT      H5     1 CAL
END   
HET    4C8             23
HETNAM     4C8 2,4-dibromophenyl 2,4,6-tribromophenyl ether
FORMUL      4C8    C12 H5 Br5 O1

RESIDUE   4C9     72
CONECT      C1     4 C2   C15  H1   H35
CONECT      C2     4 C1   C3   C16  C17
CONECT      C3     4 C2   H3   H4   H5
CONECT      C4     2 C15  N5
CONECT      C5     3 C6   C22  H6
CONECT      C6     3 C5   C23  H7
CONECT      C7     3 C8   O2   C24
CONECT      C8     3 C7   C27  H8
CONECT      N1     2 C9   C30
CONECT      N2     3 C9   H9   H10
CONECT      C9     3 N1   N2   C10
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  N3   N7
CONECT      N3     3 C11  C12  N6
CONECT      C12    4 N3   C13  C20  H11
CONECT      C13    4 C12  N4   H12  H13
CONECT      N4     3 C13  C14  C18
CONECT      C14    3 N4   C15  O1
CONECT      C15    4 C1   C4   C14  H34
CONECT      C16    4 C2   H15  H16  H17
CONECT      C17    4 C2   H18  H19  H20
CONECT      N5     1 C4
CONECT      O1     1 C14
CONECT      C18    4 N4   C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    4 C12  C19  H25  H26
CONECT      N6     2 N3   C21
CONECT      C21    3 C10  N6   C22
CONECT      C22    3 C5   C21  C29
CONECT      C23    3 C6   O2   C28
CONECT      O2     2 C7   C23
CONECT      C24    3 C7   C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C8   C26  H30
CONECT      C28    3 C23  C29  H31
CONECT      C29    3 C22  C28  H32
CONECT      N7     2 C11  C30
CONECT      C30    3 N1   N7   H33
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C15
CONECT      H35    1 C1
END   
HET    4C9             72
HETNAM     4C9 (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazol
HETNAM   2 4C9 o[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dim
HETNAM   3 4C9 ethylpentanenitrile
FORMUL      4C9    C30 H33 N7 O2

RESIDUE   4CA     98
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1B
CONECT      C1B    4 S1P  C2B  H11  H12
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B HO2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1B
CONECT      H12    1 C1B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    4CA             98
HETNAM     4CA 4-HYDROXYBENZYL COENZYME A
FORMUL      4CA    C28 H42 N7 O17 P3 S1

RESIDUE   4CB     19
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CX   CP5
CONECT      CX     3 CP4  OX1  OX2
CONECT      OX1    2 CX  HOX1
CONECT      OX2    1 CX
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HOX1    1 OX1
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    4CB             19
HETNAM     4CB 4-CARBOXYPHENYLBORONIC ACID
FORMUL      4CB    C7 H7 B1 O4

RESIDUE   4CC     60
CONECT      N3     3 C7   C8   C1
CONECT      C4     3 C1   C9   H1
CONECT      C5     3 C10  C2   H2
CONECT      C7     3 N3   N6   C11
CONECT      C8     4 N3   H3   H4   H5
CONECT      C10    3 C5   C9   C12
CONECT      C17    3 C21  N14  N22
CONECT      C20    3 C16  C25  H6
CONECT      C21    3 C17  C26  H7
CONECT      C24    3 C19  C29  H8
CONECT      C26    3 C21  C30  H9
CONECT      C28    3 C23  O31  O32
CONECT      C1     3 N3   C4   C2
CONECT      C2     3 C5   C1   N6
CONECT      N6     2 C7   C2
CONECT      C9     3 C4   C10  H10
CONECT      C11    4 C7   N13  H11  H12
CONECT      C12    3 C10  N14  O15
CONECT      N13    3 C11  C16  H13
CONECT      N14    3 C17  C12  C18
CONECT      O15    1 C12
CONECT      C16    3 C20  N13  C19
CONECT      C18    4 N14  C23  H14  H15
CONECT      C19    3 C24  C16  H16
CONECT      N22    2 C17  C27
CONECT      C23    4 C28  C18  H17  H18
CONECT      C25    3 C20  C29  H19
CONECT      C27    3 N22  C30  H20
CONECT      C29    3 C24  C25  C33
CONECT      C30    3 C26  C27  H21
CONECT      O31    1 C28
CONECT      O32    2 C28  H22
CONECT      C33    3 C29  N34  N35
CONECT      N34    3 C33  H23  H24
CONECT      N35    2 C33  H25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C30
CONECT      H22    1 O32
CONECT      H23    1 N34
CONECT      H24    1 N34
CONECT      H25    1 N35
END   
HET    4CC             60
HETNAM     4CC N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1
HETNAM   2 4CC H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alani
HETNAM   3 4CC ne
FORMUL      4CC    C25 H25 N7 O3

RESIDUE   4CD     41
CONECT      N1     3 C4   C3   C18
CONECT      C4     4 N1   C5   C1   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   C11
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  O2
CONECT      C17    3 C12  C16  O1
CONECT      C1     4 C4   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 N1   C2   H3   H3A
CONECT      C9     3 C8   C10  H9
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C13  C17  C18
CONECT      C14    3 C13  C15  CL1
CONECT      C16    3 C15  C17  H16
CONECT      O1     2 C17  HO1
CONECT      O2     2 C15  HO2
CONECT      C18    3 N1   C12  O3
CONECT      O3     1 C18
CONECT      CL1    1 C14
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H16    1 C16
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    4CD             41
HETNAM     4CD 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]car
HETNAM   2 4CD bonyl}benzene-1,3-diol
FORMUL      4CD    C18 H18 Cl1 N1 O3

RESIDUE   4CE     74
CONECT      C13    3 C12  C14  H56
CONECT      C17    3 C16  C12  H58
CONECT      C16    3 C17  C15  H57
CONECT      C15    3 C16  C14  N22
CONECT      C19    3 C20  C14  O24
CONECT      C20    3 C19  C21  H59
CONECT      C21    3 C20  N22  O23
CONECT      C12    3 C13  C17  C10
CONECT      C34    3 N32  N35  H66
CONECT      C27    3 C26  C28  H64
CONECT      N1     3 C2   C6   C44
CONECT      C2     4 N1   C3   H48  H47
CONECT      C3     4 C2   N4   H50  H49
CONECT      N4     3 C3   C5   C46
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H54  H53
CONECT      C7     3 N8   N11  C25
CONECT      N8     3 C7   C9   H55
CONECT      C9     3 N8   C10  CL1
CONECT      C10    3 C12  C9   N11
CONECT      N11    2 C7   C10
CONECT      C14    3 C13  C15  C19
CONECT      CL1    1 C9
CONECT      N22    3 C15  C21  H60
CONECT      O23    1 C21
CONECT      O24    2 C19  H61
CONECT      C25    4 C7   N42  C43  H62
CONECT      C26    3 C27  C31  H63
CONECT      C28    3 C27  C29  CL2
CONECT      C29    3 C28  C30  H65
CONECT      C30    3 C29  C31  C38
CONECT      C31    3 C26  C30  N32
CONECT      N32    3 C34  C31  N37
CONECT      CL2    1 C28
CONECT      N35    2 C34  N36
CONECT      N36    2 N35  N37
CONECT      N37    2 N32  N36
CONECT      C38    3 C30  C39  H67
CONECT      C39    3 C38  C40  H68
CONECT      C40    3 C39  O41  N42
CONECT      O41    1 C40
CONECT      N42    3 C25  C40  H69
CONECT      C43    4 C25  C44  H71  H70
CONECT      C44    3 N1   C43  O45
CONECT      O45    1 C44
CONECT      C46    4 N4   H73  H74  H72
CONECT      H56    1 C13
CONECT      H58    1 C17
CONECT      H57    1 C16
CONECT      H59    1 C20
CONECT      H66    1 C34
CONECT      H64    1 C27
CONECT      H48    1 C2
CONECT      H47    1 C2
CONECT      H50    1 C3
CONECT      H49    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H54    1 C6
CONECT      H53    1 C6
CONECT      H55    1 N8
CONECT      H60    1 N22
CONECT      H61    1 O24
CONECT      H62    1 C25
CONECT      H63    1 C26
CONECT      H65    1 C29
CONECT      H67    1 C38
CONECT      H68    1 C39
CONECT      H69    1 N42
CONECT      H71    1 C43
CONECT      H70    1 C43
CONECT      H73    1 C46
CONECT      H74    1 C46
CONECT      H72    1 C46
END   
HET    4CE             74
HETNAM     4CE (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydro
HETNAM   2 4CE quinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1
HETNAM   3 4CE -yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)pheny
HETNAM   4 4CE l]prop-2-enamide
FORMUL      4CE    C30 H28 Cl2 N10 O4

RESIDUE   4CF     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     2 N1   CZ
CONECT      N1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 C1   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HOXT    1 OXT
END   
HET    4CF             24
HETNAM     4CF 4-cyano-L-phenylalanine
FORMUL      4CF    C10 H10 N2 O2

RESIDUE   4CG     33
CONECT      C10    3 C14  C11  C09
CONECT      C13    4 C14  C12  H1   H2
CONECT      O      1 C
CONECT      C      3 O    C14  O1
CONECT      C14    4 C10  C13  C    H4
CONECT      C12    4 C13  C11  H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C09    3 C10  CA   H9
CONECT      CA     4 C09  N    C03  H10
CONECT      N      3 CA   H11  H12
CONECT      C03    4 CA   O04  H14  H15
CONECT      O04    2 C03  P05
CONECT      P05    4 O04  O06  O07  O08
CONECT      O06    1 P05
CONECT      O07    2 P05  H16
CONECT      O08    2 P05  H17
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C09
CONECT      H10    1 CA
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C03
CONECT      H15    1 C03
xxCONECT      H16    1 O07
xxCONECT      H17    1 O08
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    4CG             33
HETNAM     4CG (1R,2Z)-2-[(2R)-2-amino-3-(phosphonooxy)propylidene]cyc
HETNAM   2 4CG lopentanecarboxylic acid
FORMUL      4CG    C9 H16 N1 O6 P1

RESIDUE   4CH     13
CONECT      CL9    1 C4
CONECT      C4     3 CL9  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   HO7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    4CH             13
HETNAM     4CH 4-chlorophenol
FORMUL      4CH    C6 H5 Cl1 O1

RESIDUE   4CI     41
CONECT      O29    1 C27
CONECT      C27    3 O29  C26  O28
CONECT      C26    3 C27  C25  C9
CONECT      C25    3 C26  C12  H1
CONECT      C12    3 C25  N13  C11
CONECT      N13    3 C12  C14  H2
CONECT      C14    3 N13  S24  H3
CONECT      S24    1 C14
CONECT      C11    3 C12  C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C26  C10  C8
CONECT      O28    2 C27  C8
CONECT      C8     4 C9   O28  C7   C30
CONECT      C7     3 C8   C4   C6
CONECT      C4     3 C7   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C30    3 C8   C37  C31
CONECT      C37    3 C30  C36  H10
CONECT      C36    3 C37  C34  H11
CONECT      C34    3 C36  O35  C33
CONECT      O35    2 C34  H12
CONECT      C33    3 C34  C31  H13
CONECT      C31    3 C30  C33  O32
CONECT      O32    2 C31  C6
CONECT      C6     3 C7   O32  C5
CONECT      C5     3 C6   C2   H14
CONECT      C2     3 C3   C5   O1
CONECT      O1     2 C2   H15
CONECT      H1     1 C25
CONECT      H2     1 N13
CONECT      H3     1 C14
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C37
CONECT      H11    1 C36
CONECT      H12    1 O35
CONECT      H13    1 C33
CONECT      H14    1 C5
CONECT      H15    1 O1
END   
HET    4CI             41
HETNAM     4CI N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofur
HETNAM   2 4CI an-1,9'-xanthene]-5-yl]methanethioamide
FORMUL      4CI    C21 H13 N O5 S

RESIDUE   4CJ     37
CONECT      N1     3 C6   C7   H1
CONECT      N3     3 C11  C12  H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   H5   H6   H7
CONECT      C10    3 C9   S1   H8
CONECT      C13    3 C12  C14  H9
CONECT      C15    3 C14  C16  H10
CONECT      C17    3 C12  C16  H11
CONECT      C1     3 C6   C2   H12
CONECT      C11    3 N3   N2   S1
CONECT      C12    3 N3   C13  C17
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  F1
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C4   C2   C9
CONECT      C9     3 C10  C3   N2
CONECT      F1     1 C16
CONECT      N2     2 C11  C9
CONECT      O1     1 C7
CONECT      S1     2 C10  C11
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C1
CONECT      H13    1 C14
CONECT      H14    1 C2
END   
HET    4CJ             37
HETNAM     4CJ N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}aceta
HETNAM   2 4CJ mide
FORMUL      4CJ    C17 H14 F1 N3 O1 S1

RESIDUE   4CK     33
CONECT      N1     3 N2   CAS  HN1
CONECT      N2     2 N1   CAR
CONECT      N3     3 CAO  CAR  HN3
CONECT      OAA    1 CAN
CONECT      OAB    1 CAO
CONECT      OAC    2 CAN HOAC
CONECT      CAD    3 CAF  CAP  HAD
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAR  CAS  HAH
CONECT      CAI    4 CAJ  CAT  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      CAN    3 OAA  OAC  CAP
CONECT      CAO    3 N3   OAB  CAQ
CONECT      CAP    3 CAD  CAE  CAN
CONECT      CAQ    3 CAF  CAG  CAO
CONECT      CAR    3 N2   N3   CAH
CONECT      CAS    3 N1   CAH  CAT
CONECT      CAT    4 CAI  CAJ  CAS  HAT
CONECT      HN3    1 N3
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAT    1 CAT
CONECT      HN1    1 N1
END   
HET    4CK             33
HETNAM     4CK 4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]benzoic aci
HETNAM   2 4CK d
FORMUL      4CK    C14 H13 N3 O3

RESIDUE   4CL     14
CONECT      CL9    1 C4
CONECT      C4     3 CL9  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   HO7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C4   C2   H3
CONECT      O8     2 C2   HO8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO8    1 O8
END   
HET    4CL             14
HETNAM     4CL 4-CHLOROBENZENE-1,2-DIOL
FORMUL      4CL    C6 H5 Cl1 O2

RESIDUE   4CM     24
CONECT      C1     3 C2   C6   C7
CONECT      O1     2 P1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 P1
CONECT      C3     3 C2   C4   H3
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     2 C7   HN2
CONECT      C4     3 C3   C5   P1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      P1     4 O1   O2   C4   C8
CONECT      C8     4 P1   H81  H82  H83
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    4CM             24
HETNAM     4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID
FORMUL      4CM    C8 H11 N2 O2 P1

RESIDUE   4CN     29
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    3 CAA  NAI  SAJ
CONECT      NAI    2 CAL  CAO
CONECT      SAJ    2 CAL  CAF
CONECT      CAF    3 SAJ  CAO  H4
CONECT      CAO    3 NAI  CAF  CAM
CONECT      CAM    3 CAO  CAG  CAD
CONECT      CAG    3 CAM  CAN  H5
CONECT      CAN    3 CAG  CAH  CAP
CONECT      CAH    4 CAN  CAK  H6   H7
CONECT      CAK    3 CAH  OAC  NAQ
CONECT      OAC    1 CAK
CONECT      NAQ    3 CAK  CAB  CAP
CONECT      CAB    4 NAQ  H8   H9   H10
CONECT      CAP    3 CAN  NAQ  CAE
CONECT      CAE    3 CAP  CAD  H11
CONECT      CAD    3 CAM  CAE  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAE
CONECT      H12    1 CAD
END   
HET    4CN             29
HETNAM     4CN 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-i
HETNAM   2 4CN ndol-2-one
FORMUL      4CN    C13 H12 N2 O1 S1

RESIDUE   4CO    100
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  CB
CONECT      O1B    1 C1B
CONECT      C1B    3 O1B  C2B  CB
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B  H2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      CB     4 S1P  C1B  H1B H2BX
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H1B    1 CB
CONECT     H2BX    1 CB
END   
HET    4CO            100
HETNAM     4CO 4-HYDROXYPHENACYL COENZYME A
FORMUL      4CO    C29 H42 N7 O18 P3 S1

RESIDUE   4CP     47
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C1
CONECT      S8     2 C4   C9
CONECT      C9     4 S8   C10 H9C1 H9C2
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C25  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  N23  N24
CONECT      N23    2 C22  H23
CONECT      N24    3 C22 H241 H242
CONECT      C25    3 C13  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    4CP             47
HETNAM     4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANID
HETNAM   2 4CP INO-PHENYL)-PROPIONAMIDE
FORMUL      4CP    C18 H20 Cl1 N5 O2 S1

RESIDUE   4CQ    168
CONECT      C15    4 C25  O55  O44  H16
CONECT      C25    4 C15  C35  O25  H17
CONECT      C35    4 C25  C45  O35  H19
CONECT      C45    4 C35  C55  O45  H25
CONECT      C55    4 C45  C65  O55  H21
CONECT      C65    4 C55  O65  H22  H23
CONECT      O25    2 C25  H18
CONECT      O35    2 C35  H20
CONECT      O45    2 C45  C16
CONECT      O55    2 C15  C55
CONECT      O65    2 C65  H24
CONECT      C16    4 O45  C26  O56  H26
CONECT      C26    4 C16  C36  O26  H27
CONECT      C36    4 C26  C46  O36  H29
CONECT      C46    4 C36  C56  O46  H35
CONECT      C56    4 C46  C66  O56  H31
CONECT      C66    4 C56  O66  H32  H33
CONECT      O26    2 C26  H28
CONECT      O36    2 C36  H30
CONECT      O46    2 C46  C17
CONECT      O56    2 C16  C56
CONECT      O66    2 C66  H34
CONECT      C17    4 O46  C27  O57  H36
CONECT      C27    4 C17  C37  O27  H37
CONECT      C37    4 C27  C47  O37  H39
CONECT      C47    4 C37  C57  O47  H80
CONECT      C57    4 C47  C67  O57  H41
CONECT      C67    4 C57  O67  H42  H43
CONECT      O27    2 C27  H38
CONECT      O37    2 C37  H40
CONECT      O47    2 C47  C11
CONECT      O57    2 C17  C57
CONECT      O67    2 C67  H44
CONECT      C11    4 O47  C21  O51  H79
CONECT      C21    4 C11  C31  O21  H77
CONECT      C31    4 C21  C41  O31  H75
CONECT      C41    4 C31  C51  O41  H70
CONECT      C51    4 C41  C61  O51  H71
CONECT      C61    4 C51  O61  H72  H73
CONECT      O21    2 C21  H78
CONECT      O31    2 C31  H76
CONECT      O41    2 C41  C12
CONECT      O51    2 C11  C51
CONECT      O61    2 C61  H74
CONECT      C12    4 O41  C22  O52  H65
CONECT      C22    4 C12  C32  O22  H66
CONECT      C32    4 C22  C42  O32  H68
CONECT      C42    4 C32  C52  O42  H60
CONECT      C52    4 C42  C62  O52  H61
CONECT      C62    4 C52  O62  H63  H62
CONECT      O22    2 C22  H67
CONECT      O32    2 C32  H69
CONECT      O42    2 C42  C13
CONECT      O52    2 C12  C52
CONECT      O62    2 C62  H64
CONECT      C13    4 O42  C23  O53  H55
CONECT      C23    4 C13  C33  O23  H56
CONECT      C33    4 C23  C43  O33  H58
CONECT      C43    4 C33  C53  O43  H50
CONECT      C53    4 C43  C63  O53  H51
CONECT      C63    4 C53  O63  H52  H53
CONECT      O23    2 C23  H57
CONECT      O33    2 C33  H59
CONECT      O43    2 C43  C14
CONECT      O53    2 C13  C53
CONECT      O63    2 C63  H54
CONECT      C14    4 O43  C24  O54  H45
CONECT      C24    4 C14  C34  O24  H46
CONECT      C34    4 C24  C44  O34  H48
CONECT      C44    4 C34  C54  O44  H15
CONECT      C54    4 C44  C64  O54  H14
CONECT      C64    4 C54  O64  H12  H13
CONECT      O24    2 C24  H47
CONECT      O34    2 C34  H49
CONECT      O44    2 C15  C44
CONECT      O54    2 C14  C54
CONECT      O64    2 C64  C78
CONECT      C78    4 O64  C79  O83  H11
CONECT      C79    4 C78  C80  O88  H2
CONECT      C80    4 C79  C81  O87  H3
CONECT      C81    4 C80  C82  O86  H5
CONECT      C82    4 C81  C84  O83  H7
CONECT      C84    4 C82  O85  H8   H9
CONECT      O88    2 C79  H1
CONECT      O87    2 C80  H4
CONECT      O86    2 C81  H6
CONECT      O83    2 C78  C82
CONECT      O85    2 C84  H10
CONECT      H16    1 C15
CONECT      H17    1 C25
CONECT      H19    1 C35
CONECT      H25    1 C45
CONECT      H21    1 C55
CONECT      H22    1 C65
CONECT      H23    1 C65
CONECT      H18    1 O25
CONECT      H20    1 O35
CONECT      H24    1 O65
CONECT      H26    1 C16
CONECT      H27    1 C26
CONECT      H29    1 C36
CONECT      H35    1 C46
CONECT      H31    1 C56
CONECT      H32    1 C66
CONECT      H33    1 C66
CONECT      H28    1 O26
CONECT      H30    1 O36
CONECT      H34    1 O66
CONECT      H36    1 C17
CONECT      H37    1 C27
CONECT      H39    1 C37
CONECT      H80    1 C47
CONECT      H41    1 C57
CONECT      H42    1 C67
CONECT      H43    1 C67
CONECT      H38    1 O27
CONECT      H40    1 O37
CONECT      H44    1 O67
CONECT      H79    1 C11
CONECT      H77    1 C21
CONECT      H75    1 C31
CONECT      H70    1 C41
CONECT      H71    1 C51
CONECT      H72    1 C61
CONECT      H73    1 C61
CONECT      H78    1 O21
CONECT      H76    1 O31
CONECT      H74    1 O61
CONECT      H65    1 C12
CONECT      H66    1 C22
CONECT      H68    1 C32
CONECT      H60    1 C42
CONECT      H61    1 C52
CONECT      H63    1 C62
CONECT      H62    1 C62
CONECT      H67    1 O22
CONECT      H69    1 O32
CONECT      H64    1 O62
CONECT      H55    1 C13
CONECT      H56    1 C23
CONECT      H58    1 C33
CONECT      H50    1 C43
CONECT      H51    1 C53
CONECT      H52    1 C63
CONECT      H53    1 C63
CONECT      H57    1 O23
CONECT      H59    1 O33
CONECT      H54    1 O63
CONECT      H45    1 C14
CONECT      H46    1 C24
CONECT      H48    1 C34
CONECT      H15    1 C44
CONECT      H14    1 C54
CONECT      H12    1 C64
CONECT      H13    1 C64
CONECT      H47    1 O24
CONECT      H49    1 O34
CONECT      H11    1 C78
CONECT      H2     1 C79
CONECT      H3     1 C80
CONECT      H5     1 C81
CONECT      H7     1 C82
CONECT      H8     1 C84
CONECT      H9     1 C84
CONECT      H1     1 O88
CONECT      H4     1 O87
CONECT      H6     1 O86
CONECT      H10    1 O85
END   
HET    4CQ            168
HETNAM     4CQ 6-O-alpha-D-Glucosyl-beta-cyclodextrin
FORMUL      4CQ    C48 H80 O40

RESIDUE   4CR     44
CONECT      O4A    1 C4A
CONECT      C4A    3 O4A  N4   O4
CONECT      N4     3 C4A  C4B  CN4
CONECT      C4B    4 N4   C4C H4B1 H4B2
CONECT      C4C    4 C4B H4C1 H4C2 H4C3
CONECT      CN4    4 N4  HN41 HN42 HN43
CONECT      O4     2 C4A  C4
CONECT      C4     3 O4   C3   C5
CONECT      C3     3 C4   C2   C8
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C2   C9  H1C1 H1C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C1   C8   N10  H9
CONECT      N10    3 C9   C10  C11
CONECT      C10    4 N10 H101 H102 H103
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     HN41    1 CN4
CONECT     HN42    1 CN4
CONECT     HN43    1 CN4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    4CR             44
HETNAM     4CR (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[
HETNAM   2 4CR (1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
FORMUL      4CR    C17 H23 N2 O2 1+

RESIDUE   4CS     20
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CAD  HB1  HB2
CONECT      CAD    4 CB   NAG HAD1 HAD2
CONECT      NAG    3 CAD  CAI HNAG
CONECT      CAI    3 NAG  CAA  N
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      N      2 CA   CAI
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HNAG    1 NAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    4CS             20
HETSYN     4CS ECTOINE
HETNAM     4CS (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC
HETNAM   2 4CS  ACID
FORMUL      4CS    C6 H10 N2 O2

RESIDUE   4CT     46
CONECT      N1     2 C2   C6
CONECT      CL1    1 C11
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C1'    4 N1'  C4'  H1' H1'A
CONECT      N1'    3 C1'  C10  C2'
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      C11    3 CL1  C13  C9'
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C7'  H14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  S6'  H5' H5'A
CONECT      S6'    2 C5'  C7'
CONECT      C7'    3 C14  S6'  C8'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 C11  C8'  H9'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
END   
HET    4CT             46
HETNAM     4CT (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 4CT hyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-o
HETNAM   3 4CT l
FORMUL      4CT    C18 H20 Cl1 N5 O1 S1

RESIDUE   4CU     47
CONECT      C12    3 C11  C02  C13
CONECT      C11    3 C12  C05 H111
CONECT      C14    3 C15  C13 H141
CONECT      C15    3 C14  C16  C19
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  O22  C13
CONECT      O22    2 C21  C23
CONECT      O01    2 C02 H011
CONECT      C02    3 C12  O01  C03
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C11  C04  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08  H1
CONECT      C13    3 C12  C14  C21
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    3 C17 H182 H181
CONECT      C19    3 C15  C20 H191
CONECT      C23    4 O22  C24 H232 H231
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H252 H251 H253
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H011    1 O01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT      H1     1 O10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H253    1 C25
END   
HET    4CU             47
HETNAM     4CU (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)
HETNAM   2 4CU phenyl]prop-2-enoic acid
FORMUL      4CU    C21 H22 O4

RESIDUE   4CV     47
CONECT      C10    3 C17  C09  N11
CONECT      C13    4 C12  O14  H1   H2
CONECT      C15    4 O14  C16  H3   H4
CONECT      C17    3 C10  N18  C29
CONECT      C21    3 N20  N22  H5
CONECT      C26    3 C28  C25  BR2
CONECT      C28    3 C26  C19  C23
CONECT      C02    4 N03  H6   H7   H8
CONECT      N03    3 C02  S04  H9
CONECT      S04    4 N03  O05  O06  C07
CONECT      O05    1 S04
CONECT      O06    1 S04
CONECT      C07    3 S04  C08  C29
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C10  C08  H11
CONECT      N11    3 C10  C12  C16
CONECT      C12    4 C13  N11  H12  H13
CONECT      O14    2 C13  C15
CONECT      C16    4 C15  N11  H14  H15
CONECT      N18    3 C17  C19  H16
CONECT      C19    3 C28  N18  N20
CONECT      N20    2 C21  C19
CONECT      N22    2 C21  C23
CONECT      C23    3 C28  N22  N24
CONECT      N24    3 C23  C25  H17
CONECT      C25    3 C26  N24  H18
CONECT      BR2    1 C26
CONECT      C29    3 C17  C07  H19
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 N03
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N18
CONECT      H17    1 N24
CONECT      H18    1 C25
CONECT      H19    1 C29
END   
HET    4CV             47
HETNAM     4CV 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-me
HETNAM   2 4CV thyl-4-(morpholin-4-yl)benzenesulfonamide
FORMUL      4CV    C17 H19 Br1 N6 O3 S1

RESIDUE   4CW     33
CONECT      N18    3 C17  C20  H1
CONECT      C17    3 N18  C32  C15
CONECT      C13    3 C11  C15  H2
CONECT      C10    3 C11  C32  S07
CONECT      C11    3 C13  C10  H3
CONECT      C20    3 N18  N21  C31
CONECT      C28    3 N26  N30  H4
CONECT      C25    3 N24  N26  C31
CONECT      C32    3 C17  C10  H5
CONECT      C01    4 N05  H6   H7   H8
CONECT      N05    3 C01  S07  H9
CONECT      S07    4 C10  N05  O08  O09
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      C15    3 C17  C13  H10
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N24  H11
CONECT      N24    2 C25  C22
CONECT      N26    3 C28  C25  H12
CONECT      N30    2 C28  C31
CONECT      C31    3 C20  C25  N30
CONECT      H1     1 N18
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C28
CONECT      H5     1 C32
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 N05
CONECT      H10    1 C15
CONECT      H11    1 C22
CONECT      H12    1 N26
END   
HET    4CW             33
HETNAM     4CW N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide
FORMUL      4CW    C12 H12 N6 O2 S1

RESIDUE   4CX     64
CONECT      N1     3 C8   C9   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C27
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     3 N1   C7   O3
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C22  C14  C12
CONECT      C15    3 C16  C14  H7
CONECT      C17    4 C18  C16  H8   H9
CONECT      C20    4 C18  H10  H11  H12
CONECT      C21    3 C22  C16  C23
CONECT      C22    3 C13  C21  H13
CONECT      C24    3 C26  C12  C25
CONECT      C26    4 C24  F2   F3   F1
CONECT      C28    3 C27  C3   H14
CONECT      C18    4 C17  C20  C19  H15
CONECT      C19    4 C18  H16  H17  H18
CONECT      C16    3 C15  C17  C21
CONECT      C23    2 C21  N2
CONECT      N2     1 C23
CONECT      C14    3 C13  C15  H19
CONECT      C12    3 C13  C24  C11
CONECT      C25    3 C24  C9   H20
CONECT      F2     1 C26
CONECT      F3     1 C26
CONECT      F1     1 C26
CONECT      C11    3 C10  C12  H21
CONECT      C9     3 N1   C10  C25
CONECT      O3     1 C8
CONECT      C27    3 C6   C28  H22
CONECT      C3     3 C4   C28  S
CONECT      S      4 C3   O1   O2   C2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C2     4 S    C1   H23  H24
CONECT      C1     4 C2   H25  H26  H27
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C28
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C14
CONECT      H20    1 C25
CONECT      H21    1 C11
CONECT      H22    1 C27
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C1
END   
HET    4CX             64
HETNAM     4CX N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biph
HETNAM   2 4CX enyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
FORMUL      4CX    C28 H27 F3 N2 O3 S1

RESIDUE   4CY     18
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN  HNXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H8
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CCS    2 SD   NSC
CONECT      SD     2 CCS  CG
CONECT      CG     4 CB   SD   HG   HGA
CONECT      NSC    1 CCS
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOXT    1 OXT
CONECT     HNXT    1 N
CONECT      H8     1 CA
END   
HET    4CY             18
HETNAM     4CY nitrilo-L-methionine
FORMUL      4CY    C5 H8 N2 O2 S1

RESIDUE   4CZ     68
CONECT      N1     3 C8   C9   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C29
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     3 N1   C7   O3
CONECT      C10    3 C11  C23  N2
CONECT      C13    3 C18  C14  C12
CONECT      C15    3 C16  C14  H6
CONECT      C17    3 C18  C16  H7
CONECT      C20    4 C21  C22  C19  H8
CONECT      C21    4 C20  H9   H10  H11
CONECT      C22    4 C20  H12  H13  H14
CONECT      C24    3 C23  C25  H15
CONECT      C26    3 C27  C25  H16
CONECT      C28    3 C23  C27  H17
CONECT      C19    4 C20  C18  H18  H19
CONECT      C18    3 C13  C17  C19
CONECT      C16    3 C15  C17  H20
CONECT      C14    3 C13  C15  H21
CONECT      C12    3 C13  O4   C11
CONECT      O4     1 C12
CONECT      C11    3 C10  C12  S2
CONECT      S2     2 C11  C9
CONECT      C23    3 C10  C24  C28
CONECT      C27    3 C26  C28  H22
CONECT      C25    3 C24  C26  H23
CONECT      N2     2 C10  C9
CONECT      C9     3 N1   S2   N2
CONECT      O3     1 C8
CONECT      C29    3 C6   C30  H24
CONECT      C30    3 C29  C3   H25
CONECT      C3     3 C4   C30  S1
CONECT      S1     4 C3   O1   O2   C2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     4 S1   C1   H26  H27
CONECT      C1     4 C2   H28  H29  H30
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C16
CONECT      H21    1 C14
CONECT      H22    1 C27
CONECT      H23    1 C25
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H30    1 C1
END   
HET    4CZ             68
HETNAM     4CZ 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)ben
HETNAM   2 4CZ zoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
FORMUL      4CZ    C30 H30 N2 O4 S2

RESIDUE   4D0     57
CONECT      C11    3 C12  C10  H1
CONECT      C13    3 C14  C12  H2
CONECT      C14    3 C13  C9   H3
CONECT      C15    3 C16  C20  C12
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C20    3 C15  C19  H6
CONECT      C19    3 C20  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C12    3 C11  C13  C15
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C14  C10  C8
CONECT      C8     4 C9   C7   H10  H11
CONECT      C7     4 C8   C5   H12  H13
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      N4     3 C5   C2   H14
CONECT      C2     3 N4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C1'  H15
CONECT      C1'    4 N1   O5'  C2'  H16
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H17
CONECT      C6'    4 C5'  O6'  H18  H19
CONECT      O6'    2 C6'  H20
CONECT      C4'    4 C5'  O4'  C3'  H21
CONECT      O4'    2 C4'  H22
CONECT      C3'    4 C4'  O3'  C2'  H23
CONECT      O3'    2 C3'  H24
CONECT      C2'    4 C1'  C3'  O2'  H25
CONECT      O2'    2 C2'  H26
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C10
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 N4
CONECT      H15    1 N1
CONECT      H16    1 C1'
CONECT      H17    1 C5'
CONECT      H18    1 C6'
CONECT      H19    1 C6'
CONECT      H20    1 O6'
CONECT      H21    1 C4'
CONECT      H22    1 O4'
CONECT      H23    1 C3'
CONECT      H24    1 O3'
CONECT      H25    1 C2'
CONECT      H26    1 O2'
END   
HET    4D0             57
HETNAM     4D0 N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucop
HETNAM   2 4D0 yranosylamine
FORMUL      4D0    C22 H26 N2 O7

RESIDUE   4D1     54
CONECT      C14    3 C9   C13  H1
CONECT      C5     3 C7   O6   N4
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C5   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C14  C12  H6
CONECT      N1     3 C2   C1'  H7
CONECT      C16    4 C15  H8   H9   H10
CONECT      C15    4 C12  C16  C17  H11
CONECT      C17    4 C15  H12  H13  H14
CONECT      O6     1 C5
CONECT      N4     3 C5   C2   H15
CONECT      C2     3 N1   N4   O3
CONECT      O3     1 C2
CONECT      C1'    4 N1   O5'  C2'  H16
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H17
CONECT      C6'    4 C5'  O6'  H18  H19
CONECT      O6'    2 C6'  H20
CONECT      C4'    4 C5'  O4'  C3'  H21
CONECT      O4'    2 C4'  H22
CONECT      C3'    4 C4'  O3'  C2'  H23
CONECT      O3'    2 C3'  H24
CONECT      C2'    4 C1'  C3'  O2'  H25
CONECT      O2'    2 C2'  H26
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 N1
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N4
CONECT      H16    1 C1'
CONECT      H17    1 C5'
CONECT      H18    1 C6'
CONECT      H19    1 C6'
CONECT      H20    1 O6'
CONECT      H21    1 C4'
CONECT      H22    1 O4'
CONECT      H23    1 C3'
CONECT      H24    1 O3'
CONECT      H25    1 C2'
CONECT      H26    1 O2'
END   
HET    4D1             54
HETNAM     4D1 N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoy
HETNAM   2 4D1 l)-beta-D-glucopyranosylamine
FORMUL      4D1    C19 H26 N2 O7

RESIDUE   4D2     52
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C4   C9   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C1   N22  H5
CONECT      C6     3 C7   N22  H6
CONECT      C7     3 C2   C6   C12
CONECT      C8     3 C9   C11  C13
CONECT      C9     3 C3   C8   C17
CONECT      C10    3 C4   C11  O27
CONECT      C11    3 C8   C10  O28
CONECT      C12    3 C7   N23  O25
CONECT      C13    3 C8   O24  O26
CONECT      C14    4 O27  O28 H141 H142
CONECT      C15    4 C20 H151 H152 H153
CONECT      C16    4 C20 H161 H162 H163
CONECT      C17    4 C9   C21 H171 H172
CONECT      C18    4 C20  C21 H181 H182
CONECT      C19    4 C21  N23 H191 H192
CONECT      C20    4 C15  C16  C18  H20
CONECT      C21    4 C17  C18  C19  H21
CONECT      N22    2 C5   C6
CONECT      N23    3 C12  C19  H23
CONECT      O24    2 C13  H24
CONECT      O25    1 C12
CONECT      O26    1 C13
CONECT      O27    2 C10  C14
CONECT      O28    2 C11  C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 N23
CONECT      H24    1 O24
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H20    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    4D2             52
HETNAM     4D2 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]p
HETNAM   2 4D2 entyl]-1,3-benzodioxole-4-carboxylic acid
FORMUL      4D2    C21 H24 N2 O5

RESIDUE   4D3     23
CONECT      CAM    4 OAK  HAM  HAO  HAN
CONECT      OAK    2 CAM  CAJ
CONECT      CAJ    3 OAK  OAL  CAI
CONECT      OAL    1 CAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAN  CAE
CONECT      CAN    2 CAH  NAO
CONECT      NAO    1 CAN
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  FAG  CAA
CONECT      FAG    1 CAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      HAM    1 CAM
CONECT      HAO    1 CAM
CONECT      HAN    1 CAM
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
END   
HET    4D3             23
HETNAM     4D3 methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
FORMUL      4D3    C11 H8 F1 N1 O2

RESIDUE   4D4     27
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   OB   CG   H5
CONECT      OB     2 CB   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   NE   H9   H10
CONECT      NE     3 CD   CZ   H11
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H12
CONECT      NH1    3 CZ   H14  H15
CONECT      O1     2 C    H16
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 OB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 NE
CONECT      H12    1 NH2
CONECT      H14    1 NH1
CONECT      H15    1 NH1
CONECT      H16    1 O1
END   
HET    4D4             27
HETNAM     4D4 (2S,3R)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic
HETNAM   2 4D4  acid
FORMUL      4D4    C6 H14 N4 O3

RESIDUE   4D5     71
CONECT      C13    3 C12  C14  N16
CONECT      C17    3 N16  O18  O19
CONECT      C15    3 C10  C14  H53
CONECT      C20    3 C21  N7   O22
CONECT      C21    3 C20  C23  H55
CONECT      C23    3 C21  C24  H56
CONECT      C24    3 C23  C27  C31
CONECT      C11    3 C12  C10  H50
CONECT      C12    3 C13  C11  H51
CONECT      C27    3 C24  C28  N32
CONECT      C33    3 N32  N36  H63
CONECT      C1     3 N2   N5   C6
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   CL9
CONECT      C4     3 C3   N5   C10
CONECT      N5     3 C1   C4   H45
CONECT      C6     4 C1   N7   C8   H46
CONECT      N7     3 C20  C6   H47
CONECT      C8     4 C6   C25  H48  H49
CONECT      CL9    1 C3
CONECT      C10    3 C15  C11  C4
CONECT      C14    3 C13  C15  H52
CONECT      N16    3 C13  C17  H54
CONECT      O18    1 C17
CONECT      O19    2 C17  C26
CONECT      O22    1 C20
CONECT      C25    3 C8   O38  N39
CONECT      C26    4 O19  H58  H59  H57
CONECT      C28    3 C27  C29  H60
CONECT      C29    3 C28  C30  H61
CONECT      C30    3 C29  C31  CL3
CONECT      C31    3 C24  C30  H62
CONECT      N32    3 C27  C33  N34
CONECT      N34    2 N32  N35
CONECT      N35    2 N34  N36
CONECT      N36    2 C33  N35
CONECT      CL3    1 C30
CONECT      O38    1 C25
CONECT      N39    3 C25  C40  C44
CONECT      C40    4 N39  C41  H64  H65
CONECT      C41    4 C40  O42  H66  H67
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  C44  H69  H68
CONECT      C44    4 N39  C43  H71  H70
CONECT      H53    1 C15
CONECT      H55    1 C21
CONECT      H56    1 C23
CONECT      H50    1 C11
CONECT      H51    1 C12
CONECT      H63    1 C33
CONECT      H45    1 N5
CONECT      H46    1 C6
CONECT      H47    1 N7
CONECT      H48    1 C8
CONECT      H49    1 C8
CONECT      H52    1 C14
CONECT      H54    1 N16
CONECT      H58    1 C26
CONECT      H59    1 C26
CONECT      H57    1 C26
CONECT      H60    1 C28
CONECT      H61    1 C29
CONECT      H62    1 C31
CONECT      H64    1 C40
CONECT      H65    1 C40
CONECT      H66    1 C41
CONECT      H67    1 C41
CONECT      H69    1 C43
CONECT      H68    1 C43
CONECT      H71    1 C44
CONECT      H70    1 C44
END   
HET    4D5             71
HETNAM     4D5 methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-
HETNAM   2 4D5 tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4
HETNAM   3 4D5 -yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
FORMUL      4D5    C28 H27 Cl2 N9 O5

RESIDUE   4D6     36
CONECT      C1     3 C5   S2   H1
CONECT      C3     3 C6   S2   C4
CONECT      C5     3 C1   C4   H2
CONECT      C7     3 N9   O8   C6
CONECT      C11    4 C12  C34  H3   H4
CONECT      C12    4 C11  C14  H5   H6
CONECT      C14    4 C12  C17  O16  H7
CONECT      C17    4 C14  C18  H8   H9
CONECT      O20    1 C18
CONECT      C18    3 C17  O20  O19
CONECT      O19    2 C18  H10
CONECT      O16    2 C14  B15
CONECT      B15    3 O16  O27  C34
CONECT      O27    2 B15  H11
CONECT      C34    4 C11  B15  N9   H12
CONECT      N9     3 C7   C34  H13
CONECT      O8     1 C7
CONECT      C6     4 C3   C7   H14  H15
CONECT      S2     2 C1   C3
CONECT      C4     3 C3   C5   H16
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 O19
CONECT      H11    1 O27
CONECT      H12    1 C34
CONECT      H13    1 N9
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C4
END   
HET    4D6             36
HETSYN     4D6 {(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-o
HETSYN   2 4D6 xaborinan-6-yl}acetic acid;  2-((3R,6S)-2-hydroxy-3-(2-
HETSYN   3 4D6 (thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic ac
HETSYN   4 4D6 id; 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amin
HETSYN   5 4D6 o]oxaborinan-6-yl]acetic acid; 1,2-Oxaborinane-6-acetic
HETSYN   6 4D6  acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6
HETSYN   7 4D6 S)-
HETNAM     4D6 Vaborbactam
FORMUL      4D6    C12 H16 B1 N1 O5 S1

RESIDUE   4D7     38
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C6   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  N15  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12 HO13
CONECT      O14    1 C12
CONECT      N15    3 C11  C16 HN15
CONECT      C16    3 N15  C17  O18
CONECT      C17    3 C16  C19  C22
CONECT      O18    1 C16
CONECT      C19    3 C17  O20  C23
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C19  H23 H23A H23B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO13    1 O13
CONECT     HN15    1 N15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HN5    1 N5
END   
HET    4D7             38
HETSYN     4D7 (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carb
HETSYN   2 4D7 onyl)-amino]-propionic acid
HETNAM     4D7 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbony
HETNAM   2 4D7 l]-D-alanine
FORMUL      4D7    C16 H15 N3 O4

RESIDUE   4D8     78
CONECT      O3     2 C3   H1
CONECT      OC1    1 C4A
CONECT      OC2    2 C4A  H2
CONECT      C13    4 C14  C17  C12  C18
CONECT      C14    4 C13  C8   C15  H3
CONECT      C10    4 C5   C9   C1   C19
CONECT      C17    4 C13  C16  C20  H4
CONECT      C5     4 C10  C4   C6   H5
CONECT      C8     3 C14  C9   C7
CONECT      C9     3 C10  C8   C11
CONECT      C12    4 C13  C11  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C17  C15  H10  H11
CONECT      C11    4 C9   C12  H12  H13
CONECT      C4     4 C5   C3   C4B  C4A
CONECT      C6     4 C5   C7   H14  H15
CONECT      C7     4 C8   C6   H16  H17
CONECT      C1     4 C10  C2   H18  H19
CONECT      C20    4 C17  C22  C21  H20
CONECT      C18    4 C13  H21  H22  H23
CONECT      C3     4 O3   C4   C2   H24
CONECT      C2     4 C1   C3   H25  H26
CONECT      C19    4 C10  H27  H28  H29
CONECT      C4B    4 C4   H30  H31  H32
CONECT      C22    4 C20  C23  H33  H34
CONECT      C4A    3 OC1  OC2  C4
CONECT      C21    4 C20  H35  H36  H37
CONECT      C23    4 C22  C24  H38  H39
CONECT      C24    3 C23  C25  H40
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25  H41  H42  H43
CONECT      C27    4 C25  H44  H45  H46
CONECT      H1     1 O3
CONECT      H2     1 OC2
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C5
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C20
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C3
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C4B
CONECT      H31    1 C4B
CONECT      H32    1 C4B
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C24
CONECT      H41    1 C26
CONECT      H42    1 C26
CONECT      H43    1 C26
CONECT      H44    1 C27
CONECT      H45    1 C27
CONECT      H46    1 C27
END   
HET    4D8             78
HETSYN     4D8 4alpha-carboxy-4beta-methyl-zymosterol
HETNAM     4D8 (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-
HETNAM   2 4D8 8,24-diene-4-carboxylic acid
FORMUL      4D8    C29 H46 O3

RESIDUE   4D9     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C1   N5   C7
CONECT      C7     3 C4   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    3 C11  O14  O15
CONECT      N13    3 C11  C16 HN13
CONECT      O14    1 C12
CONECT      O15    2 C12 HO15
CONECT      C16    3 N13  C17  O18
CONECT      C17    3 C16  C19  S20
CONECT      O18    1 C16
CONECT      C19    3 C17  C22  H19
CONECT      S20    2 C17  C21
CONECT      C21    3 S20  C22  C26
CONECT      C22    3 C19  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HO15    1 O15
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN5    1 N5
END   
HET    4D9             41
HETSYN     4D9 (R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benz
HETSYN   2 4D9 oimidazol-2-yl)-propionic acid
HETNAM     4D9 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbony
HETNAM   2 4D9 l)-D-alanine
FORMUL      4D9    C19 H15 N3 O3 S1

RESIDUE   4DB     38
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAR  HB   HBA
CONECT      CAD    4 NAN  HAD HADA HADB
CONECT      CAE    4 NAN  HAE HAEA HAEB
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAI  CAM  HAH
CONECT      CAI    3 CAF  CAH  NAN
CONECT      CAJ    3 CAL  NAO  OAP
CONECT      CAK    3 CAM  NAO  OAQ
CONECT      CAL    3 CAG  CAJ  CAM
CONECT      CAM    3 CAH  CAK  CAL
CONECT      NAN    3 CAD  CAE  CAI
CONECT      NAO    3 CAJ  CAK  CAR
CONECT      OAP    1 CAJ
CONECT      OAQ    1 CAK
CONECT      CAR    4 CB   NAO  HAR HARA
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HOXT    1 OXT
END   
HET    4DB             38
HETNAM     4DB (2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro
HETNAM   2 4DB -2H-isoindol-2-yl]butanoic acid
FORMUL      4DB    C14 H17 N3 O4

RESIDUE   4DC     47
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C8   C17  HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C1   C8   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C12  C15  H16 H16A
CONECT      C17    3 N7   S18  N21
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C17  C20
CONECT      S22    4 C4   C23  O24  O25
CONECT      C23    4 S22  H23 H23A H23B
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    4DC             47
HETNAM     4DC (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-
HETNAM   2 4DC thiazol-2-yl)propanamide
FORMUL      4DC    C18 H22 N2 O3 S2

RESIDUE   4DD     26
CONECT      C1     4 C2   N    C    H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      N      3 C1   H6   H7
CONECT      C      4 C1   H9   H10  H11
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C5   C7   H13
CONECT      C7     3 C6   C8   H14
CONECT      C8     3 C7   C9   H15
CONECT      C9     3 C4   C8   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C9
END   
HET    4DD             26
HETNAM     4DD (2R)-4-phenylbutan-2-amine
FORMUL      4DD    C10 H15 N1

RESIDUE   4DE     38
CONECT      O3     1 C2
CONECT      C2     3 O3   O4   C1
CONECT      O4     2 C2   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1     3 C2   C7   C12
CONECT      C7     3 C1   C8   N9
CONECT      C8     4 C7   H81  H82  H83
CONECT      N9     2 C7   N10
CONECT      N10    3 N9   C12  C11
CONECT      C12    3 C1   N10  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    3 N10  C14  C20
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  O17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    4DE             38
HETNAM     4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYL
HETNAM   2 4DE IC ACID ETHYL ESTER
FORMUL      4DE    C15 H18 N2 O3

RESIDUE   4DF     49
CONECT      C01    4 C05  H1   H2   H3
CONECT      C05    4 C01  N08  H4   H5
CONECT      N08    3 C05  C09  C23
CONECT      C09    3 N08  C10  C22
CONECT      C10    3 C09  C12  H6
CONECT      C12    3 C10  C14  H7
CONECT      C14    3 C12  C16  H8
CONECT      C16    3 C14  N17  C22
CONECT      N17    3 C16  N19  H9
CONECT      N19    2 N17  C20
CONECT      C20    3 N19  C22  H10
CONECT      C22    3 C09  C16  C20
CONECT      C23    3 N08  N24  C48
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  N45
CONECT      N26    3 C25  C28  H11
CONECT      C28    3 N26  C29  C43
CONECT      C29    3 C28  C31  H12
CONECT      C31    3 C29  C33  H13
CONECT      C33    3 C31  C34  C42
CONECT      C34    4 C33  N37  H14  H15
CONECT      N37    3 C34  S39  H16
CONECT      S39    4 N37  O40  O41  C42
CONECT      O40    1 S39
CONECT      O41    1 S39
CONECT      C42    3 C33  S39  C43
CONECT      C43    3 C28  C42  H17
CONECT      N45    2 C25  C46
CONECT      C46    3 N45  C48  H18
CONECT      C48    3 C23  C46  CL
CONECT      CL     1 C48
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 N17
CONECT      H10    1 C20
CONECT      H11    1 N26
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 N37
CONECT      H17    1 C43
CONECT      H18    1 C46
END   
HET    4DF             49
HETNAM     4DF 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol
HETNAM   2 4DF -6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-
HETNAM   3 4DF diamine
FORMUL      4DF    C20 H18 Cl1 N7 O2 S1

RESIDUE   4DG     32
CONECT      P      4 O5'  OP1  OP2  O61
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  H1' H1'A
CONECT      C4'    4 O4'  C5'  H4' H4'A
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H11
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O61    2 P    H12
xxCONECT      H11    1 OP2
xxCONECT      H12    1 O61
END   
HET    4DG             32
HETSYN     4DG acyclic guanosine monophosphate; acyclovir monophosphat
HETSYN   2 4DG e
HETNAM     4DG 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth
HETNAM   2 4DG yl dihydrogen phosphate
FORMUL      4DG    C8 H12 N5 O6 P1

RESIDUE   4DH     48
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C6   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  N15  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      N15    3 C11  C16 HN15
CONECT      C16    3 N15  C17  O18
CONECT      C17    3 C16  N19  C22
CONECT      O18    1 C16
CONECT      N19    3 C17  N20  C23
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C22  C24
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N19  H23 H23A H23B
CONECT      C24    3 C21  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO14    1 O14
CONECT     HN15    1 N15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN5    1 N5
END   
HET    4DH             48
HETSYN     4DH (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-
HETSYN   2 4DH pyrazole-3-carbonyl)-amino]-propionic acid
HETNAM     4DH 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyraz
HETNAM   2 4DH ol-5-yl)carbonyl]-D-alanine
FORMUL      4DH    C21 H19 N5 O3

RESIDUE   4DI     28
CONECT      C1     3 S    N2   N3
CONECT      S      2 C1   C2
CONECT      C2     4 S    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C5   C6   C7
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     2 C1   HN3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
END   
HET    4DI             28
HETSYN     4DI SKF-91488; 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHY
HETSYN   2 4DI LAMINO)BUTYLISOTHIOUREA
HETNAM     4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
FORMUL      4DI    C7 H17 N3 S

RESIDUE   4DJ     53
CONECT      C01    4 N05  H02  H04  H03
CONECT      N05    3 C01  N06  C53
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C09  H08
CONECT      C09    3 C07  C10  C53
CONECT      C10    3 C09  C12  H11
CONECT      C12    3 C10  N13  C49
CONECT      N13    3 C12  C15  H14
CONECT      C15    3 N13  N16  N22
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C19  H18
CONECT      C19    3 C17  C21  H20
CONECT      C21    3 C19  N22  N23
CONECT      N22    2 C15  C21
CONECT      N23    3 C21  C24  C35
CONECT      C24    4 N23  C27  H26  H25
CONECT      C27    4 C24  C30  H28  H29
CONECT      C30    4 C27  O33  H32  H31
CONECT      O33    2 C30  H34
CONECT      C35    3 N23  C36  C48
CONECT      C36    3 C35  C38  H37
CONECT      C38    3 C36  C40  H39
CONECT      C40    3 C38  C42  H41
CONECT      C42    3 C40  N43  C48
CONECT      N43    3 C42  N45  H44
CONECT      N45    2 N43  C46
CONECT      C46    3 N45  C48  H47
CONECT      C48    3 C35  C42  C46
CONECT      C49    3 C12  C51  H50
CONECT      C51    3 C49  C53  H52
CONECT      C53    3 N05  C09  C51
CONECT      H02    1 C01
CONECT      H04    1 C01
CONECT      H03    1 C01
CONECT      H08    1 C07
CONECT      H11    1 C10
CONECT      H14    1 N13
CONECT      H18    1 C17
CONECT      H20    1 C19
CONECT      H26    1 C24
CONECT      H25    1 C24
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H32    1 C30
CONECT      H31    1 C30
CONECT      H34    1 O33
CONECT      H37    1 C36
CONECT      H39    1 C38
CONECT      H41    1 C40
CONECT      H44    1 N43
CONECT      H47    1 C46
CONECT      H50    1 C49
CONECT      H52    1 C51
END   
HET    4DJ             53
HETNAM     4DJ 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]p
HETNAM   2 4DJ yrimidin-4-yl}amino)propan-1-ol
FORMUL      4DJ    C22 H22 N8 O1

RESIDUE   4DK     56
CONECT      C01    4 C05  H02  H04  H03
CONECT      C05    3 C01  N06  C10
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  O09  H08
CONECT      O09    2 C07  C10
CONECT      C10    3 C05  O09  C11
CONECT      C11    3 C10  C12  C55
CONECT      C12    3 C11  C14  H13
CONECT      C14    3 C12  C16  H15
CONECT      C16    3 C14  C18  H17
CONECT      C18    3 C16  N19  C55
CONECT      N19    3 C18  C21  H20
CONECT      C21    3 N19  N22  N28
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C25  H24
CONECT      C25    3 C23  C27  H26
CONECT      C27    3 C25  N28  N29
CONECT      N28    2 C21  C27
CONECT      N29    3 C27  C30  C41
CONECT      C30    4 N29  C33  H32  H31
CONECT      C33    4 C30  C36  H34  H35
CONECT      C36    4 C33  O39  H38  H37
CONECT      O39    2 C36  H40
CONECT      C41    3 N29  C42  C54
CONECT      C42    3 C41  C44  H43
CONECT      C44    3 C42  C46  H45
CONECT      C46    3 C44  C48  H47
CONECT      C48    3 C46  N49  C54
CONECT      N49    3 C48  N51  H50
CONECT      N51    2 N49  C52
CONECT      C52    3 N51  C54  H53
CONECT      C54    3 C41  C48  C52
CONECT      C55    3 C11  C18  H56
CONECT      H02    1 C01
CONECT      H04    1 C01
CONECT      H03    1 C01
CONECT      H08    1 C07
CONECT      H13    1 C12
CONECT      H15    1 C14
CONECT      H17    1 C16
CONECT      H20    1 N19
CONECT      H24    1 C23
CONECT      H26    1 C25
CONECT      H32    1 C30
CONECT      H31    1 C30
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H38    1 C36
CONECT      H37    1 C36
CONECT      H40    1 O39
CONECT      H43    1 C42
CONECT      H45    1 C44
CONECT      H47    1 C46
CONECT      H50    1 N49
CONECT      H53    1 C52
CONECT      H56    1 C55
END   
HET    4DK             56
HETNAM     4DK 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phen
HETNAM   2 4DK yl]amino}pyrimidin-4-yl)amino]propan-1-ol
FORMUL      4DK    C24 H23 N7 O2

RESIDUE   4DL     50
CONECT      O01    2 C03  H1
CONECT      C03    4 O01  C06  H2   H3
CONECT      C06    4 C03  N09  H4   H5
CONECT      N09    3 C06  C10  C37
CONECT      C10    3 N09  C11  N36
CONECT      C11    3 C10  C13  H6
CONECT      C13    3 C11  N15  H7
CONECT      N15    2 C13  C16
CONECT      C16    3 N15  N17  N36
CONECT      N17    3 C16  C19  H8
CONECT      C19    3 N17  C20  C34
CONECT      C20    3 C19  C22  H9
CONECT      C22    3 C20  C24  H10
CONECT      C24    3 C22  C25  C33
CONECT      C25    4 C24  N28  H11  H12
CONECT      N28    3 C25  S30  H13
CONECT      S30    4 N28  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    3 C24  S30  C34
CONECT      C34    3 C19  C33  H14
CONECT      N36    2 C10  C16
CONECT      C37    3 N09  C38  C50
CONECT      C38    3 C37  C40  H15
CONECT      C40    3 C38  C42  H16
CONECT      C42    3 C40  C44  H17
CONECT      C44    3 C42  N45  C50
CONECT      N45    3 C44  N47  H18
CONECT      N47    2 N45  C48
CONECT      C48    3 N47  C50  H19
CONECT      C50    3 C37  C44  C48
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 N17
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 N28
CONECT      H14    1 C34
CONECT      H15    1 C38
CONECT      H16    1 C40
CONECT      H17    1 C42
CONECT      H18    1 N45
CONECT      H19    1 C48
END   
HET    4DL             50
HETNAM     4DL 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)a
HETNAM   2 4DL mino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
FORMUL      4DL    C20 H19 N7 O3 S1

RESIDUE   4DM     45
CONECT      C4     4 C3   C41  H4   H4A
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C1   C21
CONECT      C1     3 C2   C1C  O1
CONECT      C5     4 C51  C41  H5   H5A
CONECT      C6     3 C61  C62  C51
CONECT      O12    1 C12
CONECT      C12    3 O12  C1B  C1C
CONECT      C1B    3 C12  C11  C51
CONECT      C11    3 C1B  O11  C1A
CONECT      O11    2 C11 HO11
CONECT      C1A    3 C11  C10  C61
CONECT      C10    3 C1A  O10  C9
CONECT      O10    2 C10 HO10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C61  H7
CONECT      C61    3 C6   C1A  C7
CONECT      C62    4 C6   H62 H62A H62B
CONECT      C51    3 C5   C6   C1B
CONECT      C1C    4 C1   C12  O1C  C41
CONECT      O1     1 C1
CONECT      O1C    2 C1C HO1C
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN2A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HO11    1 O11
CONECT     HO10    1 O10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT     HO1C    1 O1C
CONECT      H41    1 C41
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    4DM             45
HETNAM     4DM (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo
HETNAM   2 4DM -1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
FORMUL      4DM    C20 H17 N1 O7

RESIDUE   4DN     53
CONECT      O3     1 S2
CONECT      S2     4 O3   O1   C6   N4
CONECT      O1     1 S2
CONECT      C6     3 S2   C10  C7
CONECT      C10    3 C6   C11  H1
CONECT      C11    3 C10  C9   N12
CONECT      C9     3 C11  C8   H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C6   C8   C5
CONECT      C5     4 C7   N4   H4   H5
CONECT      N4     3 S2   C5   H6
CONECT      N12    3 C11  C13  H7
CONECT      C13    3 N12  N17  N14
CONECT      N17    2 C13  C18
CONECT      C18    3 N17  C16  N19
CONECT      C16    3 C18  C15  H8
CONECT      C15    3 C16  N14  H9
CONECT      N14    2 C13  C15
CONECT      N19    3 C18  C20  C22
CONECT      C20    4 N19  C21  H10  H11
CONECT      C21    4 C20  C32  H12  H13
CONECT      C32    4 C21  O31  H14  H15
CONECT      O31    2 C32  H16
CONECT      C22    3 N19  C30  C23
CONECT      C30    3 C22  C29  H17
CONECT      C29    3 C30  C28  H18
CONECT      C28    3 C29  C27  H19
CONECT      C27    3 C28  C23  N26
CONECT      C23    3 C22  C27  C24
CONECT      N26    3 C27  N25  H20
CONECT      N25    2 N26  C24
CONECT      C24    3 C23  N25  H21
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N4
CONECT      H7     1 N12
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 O31
CONECT      H17    1 C30
CONECT      H18    1 C29
CONECT      H19    1 C28
CONECT      H20    1 N26
CONECT      H21    1 C24
END   
HET    4DN             53
HETNAM     4DN 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)a
HETNAM   2 4DN mino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
FORMUL      4DN    C21 H21 N7 O3 S1

RESIDUE   4DO     46
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N6   C16
CONECT      O1     1 S1
CONECT      N6     3 S1   C15  H13
CONECT      C15    4 N6   C14 H1_5 H1_4
CONECT      C14    3 C15  C16  C13
CONECT      C16    3 S1   C14  C17
CONECT      C17    3 C16  C11  H12
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C11    3 C17  C12  N5
CONECT      N5     3 C11  C10  H11
CONECT      C10    3 N5   N7   N4
CONECT      N7     2 C10  C18
CONECT      C18    3 N7   C19  H10
CONECT      C19    3 C18  F2   C9
CONECT      F2     1 C19
CONECT      N4     2 C10  C9
CONECT      C9     3 C19  N4   N1
CONECT      N1     3 C9   C1   C2
CONECT      C1     4 N1  H__9 H__8 H__7
CONECT      C2     3 N1   C3   C8
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C8   N2
CONECT      C8     3 C2   C6   C7
CONECT      N2     3 C6   N3   H3
CONECT      N3     2 N2   C7
CONECT      C7     3 C8   N3   H1
CONECT      H13    1 N6
CONECT     H1_5    1 C15
CONECT     H1_4    1 C15
CONECT      H12    1 C17
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H11    1 N5
CONECT      H10    1 C18
CONECT     H__9    1 C1
CONECT     H__8    1 C1
CONECT     H__7    1 C1
CONECT      H6     1 C3
CONECT      H5     1 C4
CONECT      H4     1 C5
CONECT      H3     1 N2
CONECT      H1     1 C7
END   
HET    4DO             46
HETNAM     4DO N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-
HETNAM   2 4DO fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4
HETNAM   3 4DO -diamine
FORMUL      4DO    C19 H16 F1 N7 O2 S1

RESIDUE   4DP     35
CONECT      OAP    1 CAJ
CONECT      CAJ    3 OAP  CAL  NAN
CONECT      CAL    3 CAJ  CAG  CAK
CONECT      CAG    3 CAL  CAH  HAG
CONECT      CAH    3 CAG  NAM  CAE
CONECT      NAM    3 CAH  CAD  CAC
CONECT      CAD    4 NAM HAD1 HAD2 HAD3
CONECT      CAC    4 NAM HAC1 HAC2 HAC3
CONECT      CAE    3 CAH  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAL  CAF  CAI
CONECT      CAI    3 CAK  OAO  NAN
CONECT      OAO    1 CAI
CONECT      NAN    3 CAJ  CAI  CB
CONECT      CB     4 NAN  CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HAG    1 CAG
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    4DP             35
HETSYN     4DP 4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA
HETNAM     4DP 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-
HETNAM   2 4DP 2-YL]-L-ALANINE
FORMUL      4DP    C13 H15 N3 O4

RESIDUE   4DQ     49
CONECT      F2     1 C20
CONECT      C20    3 F2   C10  C19
CONECT      C10    3 C20  N1   N4
CONECT      N1     3 C10  C3   C2
CONECT      C3     3 N1   C9   C4
CONECT      C9     3 C3   C8   C7
CONECT      C8     3 C9   N3   H10
CONECT      N3     2 C8   N2
CONECT      N2     3 N3   C7   H1
CONECT      C7     3 C9   N2   C6
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C3   C5   H7
CONECT      C2     4 N1   C1   H6   H5
CONECT      C1     4 C2   H4   H3   H2
CONECT      C19    3 C20  N7   H18
CONECT      N7     2 C19  C11
CONECT      C11    3 N7   N4   N5
CONECT      N4     2 C10  C11
CONECT      N5     3 C11  C12  H11
CONECT      C12    3 N5   C18  C13
CONECT      C18    3 C12  C17  H17
CONECT      C17    3 C18  S1   C15
CONECT      S1     4 C17  O1   O2   N6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N6     3 S1   C16  H16
CONECT      C16    4 N6   C15  H15  H14
CONECT      C15    3 C17  C16  C14
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C12  C14  H12
CONECT      H10    1 C8
CONECT      H1     1 N2
CONECT      H9     1 C6
CONECT      H8     1 C5
CONECT      H7     1 C4
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H18    1 C19
CONECT      H11    1 N5
CONECT      H17    1 C18
CONECT      H16    1 N6
CONECT      H15    1 C16
CONECT      H14    1 C16
CONECT      H13    1 C14
CONECT      H12    1 C13
END   
HET    4DQ             49
HETNAM     4DQ N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~
HETNAM   2 4DQ 4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-
HETNAM   3 4DQ diamine
FORMUL      4DQ    C20 H18 F1 N7 O2 S1

RESIDUE   4DS     38
CONECT      OAA    2 SAB  HOA
CONECT      SAB    4 OAA  OAC  OAD  CAE
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      CAE    3 SAB  CAF  CAJ
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  NAZ
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAE  CAI  CAK
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  CAR
CONECT      CAN    3 CAM  CAO  SAV
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  NAS
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAM  CAQ  HAR
CONECT      NAS    2 CAP  CAT
CONECT      CAT    2 NAS  SAU
CONECT      SAU    1 CAT
CONECT      SAV    4 CAN  OAW  OAX  OAY
CONECT      OAW    2 SAV  HOW
CONECT      OAX    1 SAV
CONECT      OAY    1 SAV
CONECT      NAZ    2 CAG  CBA
CONECT      CBA    2 NAZ  SBB
CONECT      SBB    1 CBA
CONECT      HOA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HOW    1 OAW
CONECT      HAQ    1 CAQ
END   
HET    4DS             38
HETNAM     4DS 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
FORMUL      4DS    C16 H10 N2 O6 S4

RESIDUE   4DT     58
CONECT      F1     1 C23
CONECT      C23    3 F1   C10  C22
CONECT      C10    3 C23  N1   N4
CONECT      N1     3 C10  C3   C2
CONECT      C3     3 N1   C9   C4
CONECT      C9     3 C3   C8   C7
CONECT      C8     3 C9   N3   H10
CONECT      N3     2 C8   N2
CONECT      N2     3 N3   C7   H9
CONECT      C7     3 C9   N2   C6
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C3   C5   H6
CONECT      C2     4 N1   C1  H__4 H__5
CONECT      C1     4 C2  H__1 H__2 H__3
CONECT      C22    3 C23  N8   H24
CONECT      N8     2 C22  C11
CONECT      C11    3 N8   N4   N5
CONECT      N4     2 C10  C11
CONECT      N5     3 C11  C12  H11
CONECT      C12    3 N5   C21  C13
CONECT      C21    3 C12  C20  H23
CONECT      C20    3 C21  C15  N7
CONECT      C15    3 C20  C14  C16
CONECT      C14    4 C15  C13  H13  H1
CONECT      C13    3 C12  C14  H12
CONECT      N7     3 C20  N6   C17
CONECT      N6     3 N7   C16  H15
CONECT      C16    3 C15  N6   H14
CONECT      C17    4 N7   C18 H1_7 H1_6
CONECT      C18    4 C17  C19 H1_8 H1_9
CONECT      C19    4 C18  O1  H2_0 H2_1
CONECT      O1     2 C19  H22
CONECT      H10    1 C8
CONECT      H9     1 N2
CONECT      H8     1 C6
CONECT      H7     1 C5
CONECT      H6     1 C4
CONECT     H__4    1 C2
CONECT     H__5    1 C2
CONECT     H__1    1 C1
CONECT     H__2    1 C1
CONECT     H__3    1 C1
CONECT      H24    1 C22
CONECT      H11    1 N5
CONECT      H23    1 C21
CONECT      H13    1 C14
CONECT      H1     1 C14
CONECT      H12    1 C13
CONECT      H15    1 N6
CONECT      H14    1 C16
CONECT     H1_7    1 C17
CONECT     H1_6    1 C17
CONECT     H1_8    1 C18
CONECT     H1_9    1 C18
CONECT     H2_0    1 C19
CONECT     H2_1    1 C19
CONECT      H22    1 O1
END   
HET    4DT             58
HETNAM     4DT 3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidi
HETNAM   2 4DT n-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol
FORMUL      4DT    C23 H25 F1 N8 O1

RESIDUE   4DU     37
CONECT      OP2    1 P
CONECT      P      4 OP2  OP1  O5'  O1
CONECT      OP1    2 P    H1T
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C3   C5
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H12  H13
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H14
CONECT      O1     2 P    H15
xxCONECT      H1T    1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C8
xxCONECT      H15    1 O1
END   
HET    4DU             37
HETNAM     4DU 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 4DU -1H-imidazo[4,5-c]pyridin-4-amine
FORMUL      4DU    C11 H15 N4 O6 P1

RESIDUE   4DV     70
CONECT      O1     1 C27
CONECT      C7     3 C6   C8   H1
CONECT      O2     2 C27  H2
CONECT      C6     3 C7   C5   C10
CONECT      C1     3 N1   C2   C23
CONECT      N1     3 C1   C28  C9
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C2   C9
CONECT      C3     4 C2   H4   H5   H6
CONECT      C2     3 C1   C4   C3
CONECT      CL1    1 C32
CONECT      C32    3 CL1  C31  C33
CONECT      C31    3 C32  C30  H7
CONECT      C30    3 C31  C29  H8
CONECT      C33    3 C32  C34  H9
CONECT      C34    3 C33  C29  H10
CONECT      C29    3 C30  C34  C28
CONECT      C28    4 N1   C29  H11  H12
CONECT      C9     3 N1   C4   C8
CONECT      C23    4 C1   C24  H13  H14
CONECT      C24    4 C23  C27  C26  C25
CONECT      C27    3 O1   O2   C24
CONECT      C26    4 C24  H15  H16  H17
CONECT      C25    4 C24  H18  H19  H20
CONECT      C8     3 C7   C9   H21
CONECT      C10    3 C6   C15  C11
CONECT      C15    3 C10  C14  H22
CONECT      C14    3 C15  C13  H23
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C13  F1   C11
CONECT      F1     1 C12
CONECT      C11    3 C10  C12  H24
CONECT      C16    3 C13  C21  C17
CONECT      C21    3 C16  C22  C20
CONECT      C22    4 C21  H25  H26  H27
CONECT      C20    3 C21  C19  H28
CONECT      C19    3 C20  C18  H29
CONECT      C18    3 C19  C17  H30
CONECT      C17    3 C16  C18  H31
CONECT      H1     1 C7
CONECT      H2     1 O2
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C31
CONECT      H8     1 C30
CONECT      H9     1 C33
CONECT      H10    1 C34
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C8
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C11
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C20
CONECT      H29    1 C19
CONECT      H30    1 C18
CONECT      H31    1 C17
END   
HET    4DV             70
HETNAM     4DV 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-y
HETNAM   2 4DV l)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
FORMUL      4DV    C34 H31 Cl1 F1 N1 O2

RESIDUE   4DW     50
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C1   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   N11  H9
CONECT      N11    3 C10  C12  H10
CONECT      C12    3 N11  C13  N18
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    3 C12  C17  H11
CONECT      N19    3 C17  H12  H13
CONECT      C20    3 C4   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H14
CONECT      C23    4 N22  C24  C29  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H18
CONECT      C29    3 C23  O30  O31
CONECT      O30    2 C29  H19
CONECT      O31    1 C29
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 N11
CONECT      H11    1 N18
CONECT      H12    1 N19
CONECT      H13    1 N19
CONECT      H14    1 N22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 O28
CONECT      H19    1 O30
END   
HET    4DW             50
HETSYN     4DW pemetrexed
HETNAM     4DW N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyr
HETNAM   2 4DW imidin-5-yl)ethyl]benzoyl}-L-glutamic acid
FORMUL      4DW    C20 H19 N5 O6

RESIDUE   4DX     22
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C2   C6   O8   H7
CONECT      O8     2 C7   HO8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
END   
HET    4DX             22
HETSYN     4DX trans-2-methylcyclohexanol
HETNAM     4DX (1S,2S)-2-methylcyclohexanol
FORMUL      4DX    C7 H14 O1

RESIDUE   4DY     49
CONECT      C1     3 C2   C17  C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O12
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   H5
CONECT      C40    4 C38  H40  H6T  H6S
CONECT      C38    4 C40  C44  C37  H38
CONECT      C44    4 C38  H6U  H6V  H44
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C33  H36
CONECT      C33    4 C36  C30  H33  H6R
CONECT      C30    4 C33  C27  H6Q  H30
CONECT      C27    4 C30  C24  H27  H6P
CONECT      C24    4 C27  C22  H6O  H24
CONECT      C22    3 C24  O23  N21
CONECT      O23    1 C22
CONECT      N21    3 C22  C17  H21
CONECT      C17    4 C1   N21  H6N  H17
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C4   H10
CONECT      O12    2 C3   C13
CONECT      C13    4 O12  H6M  H6L  H13
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H40    1 C40
CONECT      H6T    1 C40
CONECT      H6S    1 C40
CONECT      H38    1 C38
CONECT      H6U    1 C44
CONECT      H6V    1 C44
CONECT      H44    1 C44
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H33    1 C33
CONECT      H6R    1 C33
CONECT      H6Q    1 C30
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H6P    1 C27
CONECT      H6O    1 C24
CONECT      H24    1 C24
CONECT      H21    1 N21
CONECT      H6N    1 C17
CONECT      H17    1 C17
CONECT      H6     1 C6
CONECT      H10    1 O10
CONECT      H6M    1 C13
CONECT      H6L    1 C13
CONECT      H13    1 C13
END   
HET    4DY             49
HETSYN     4DY Capsaicin; 8-Methyl-N-vanillyl-trans-6-nonenamide; NGX-
HETSYN   2 4DY 4010
HETNAM     4DY (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamid
HETNAM   2 4DY e
FORMUL      4DY    C18 H27 N O3

RESIDUE   4DZ     39
CONECT      C7     3 C5   C14  H1
CONECT      C6     3 C5   C13  H2
CONECT      C1     2 C13  N24
CONECT      C5     3 C7   C6   H3
CONECT      C4     3 C3   C9   H4
CONECT      C3     3 C4   C8   H5
CONECT      C2     2 C14  N25
CONECT      CL     1 C22
CONECT      C22    3 CL   C11  C12
CONECT      C11    3 C22  C10  H6
CONECT      C12    3 C22  C18  H7
CONECT      C18    3 C12  C15  C17
CONECT      C15    3 C18  C8   C16
CONECT      C8     3 C3   C15  H8
CONECT      C17    3 C18  C10  C21
CONECT      C10    3 C11  C17  H9
CONECT      C21    3 C17  N27  C20
CONECT      N27    3 C21  C23  H10
CONECT      C23    3 N27  C19  N26
CONECT      C19    3 C23  C14  C13
CONECT      C14    3 C7   C2   C19
CONECT      N25    1 C2
CONECT      C13    3 C6   C1   C19
CONECT      N24    1 C1
CONECT      N26    2 C23  C20
CONECT      C20    3 C21  N26  C16
CONECT      C16    3 C15  C20  C9
CONECT      C9     3 C4   C16  H12
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 N27
CONECT      H12    1 C9
END   
HET    4DZ             39
HETNAM     4DZ 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-
HETNAM   2 4DZ 1,3-dicarbonitrile
FORMUL      4DZ    C23 H11 Cl1 N4

RESIDUE   4E0     66
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C21    4 C22  P18  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C24    4 C23  H11  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  H17  H18
CONECT      C03    4 C02  C04  H19  H20
CONECT      C04    4 C03  C05  H21  H22
CONECT      C05    4 C04  C06  H23  H24
CONECT      C06    4 C05  C07  H25  H26
CONECT      C07    4 C06  C08  H27  H28
CONECT      C08    4 C07  C09  H29  H30
CONECT      C09    4 C10  C08  H31  H32
CONECT      C11    4 C10  C12  H33  H34
CONECT      C12    4 C13  C11  H35  H36
CONECT      C14    4 C13  C15  H37  H38
CONECT      C16    4 C15  O17  H39  H40
CONECT      C23    4 C22  C24  H41  H42
CONECT      O17    2 C16  P18
CONECT      O19    1 P18
CONECT      P18    4 C21  O17  O19  F1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C05
CONECT      H24    1 C05
CONECT      H25    1 C06
CONECT      H26    1 C06
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C14
CONECT      H38    1 C14
CONECT      H39    1 C16
CONECT      H40    1 C16
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      F1     1 P18
END   
HET    4E0             66
HETNAM     4E0 1-[butyl(fluoranyl)phosphoryl]oxyhexadecane
FORMUL      4E0    C20 H42 F1 O2 P1

RESIDUE   4E1     30
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C4   C7   N
CONECT      N1     2 C14  C3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  I
CONECT      C13    3 C8   C12  N
CONECT      C14    3 N1   C7   C15
CONECT      C15    3 C14  O    O1
CONECT      I      1 C12
CONECT      N      3 C6   C13  H5
CONECT      O      1 C15
CONECT      O1     2 C15  H6
CONECT      C3     3 C4   N1   C2
CONECT      C      3 C5   C1   H7
CONECT      C1     3 C    C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 N
CONECT      H6     1 O1
CONECT      H7     1 C
CONECT      H8     1 C1
CONECT      H9     1 C2
END   
HET    4E1             30
HETNAM     4E1 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
FORMUL      4E1    C16 H9 I1 N2 O2

RESIDUE   4E2     30
CONECT      OAA    1 CAM
CONECT      CAM    3 OAA  OAB  CAP
CONECT      OAB    2 CAM  H1
CONECT      CAP    3 CAM  NAK  CAV
CONECT      NAK    2 CAP  CAQ
CONECT      CAQ    3 NAK  CAI  CAR
CONECT      CAI    3 CAQ  CAG  H2
CONECT      CAG    3 CAI  CAN  H3
CONECT      CAN    3 CAG  IAD  CAJ
CONECT      IAD    1 CAN
CONECT      CAJ    3 CAN  CAR  H4
CONECT      CAR    3 CAQ  CAJ  CAU
CONECT      CAU    3 CAR  CAV  NAL
CONECT      CAV    3 CAP  CAU  CAS
CONECT      CAS    3 CAV  CAH  CAT
CONECT      CAH    3 CAS  CAE  H5
CONECT      CAE    3 CAH  CAF  H6
CONECT      CAF    3 CAE  CAO  H7
CONECT      CAO    3 CAF  CLA  CAT
CONECT      CLA    1 CAO
CONECT      CAT    3 CAS  CAO  NAL
CONECT      NAL    3 CAU  CAT  H8
CONECT      H1     1 OAB
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 NAL
END   
HET    4E2             30
HETNAM     4E2 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxyli
HETNAM   2 4E2 c acid
FORMUL      4E2    C16 H8 Cl1 I1 N2 O2

RESIDUE   4E3     30
CONECT      OAA    1 CAM
CONECT      CAM    3 OAA  OAB  CAP
CONECT      OAB    2 CAM  H1
CONECT      CAP    3 CAM  NAK  CAV
CONECT      NAK    2 CAP  CAQ
CONECT      CAQ    3 NAK  CAI  CAR
CONECT      CAI    3 CAQ  CAG  H2
CONECT      CAG    3 CAI  CAN  H3
CONECT      CAN    3 CAG  CAJ  I
CONECT      CAJ    3 CAN  CAR  H4
CONECT      CAR    3 CAQ  CAJ  CAU
CONECT      CAU    3 CAR  CAV  NAL
CONECT      CAV    3 CAP  CAU  CAS
CONECT      CAS    3 CAV  CAH  CAT
CONECT      CAH    3 CAS  CAE  H5
CONECT      CAE    3 CAH  CAF  H6
CONECT      CAF    3 CAE  CAO  H7
CONECT      CAO    3 CAF  BRA  CAT
CONECT      BRA    1 CAO
CONECT      CAT    3 CAS  CAO  NAL
CONECT      NAL    3 CAU  CAT  H8
CONECT      I      1 CAN
CONECT      H1     1 OAB
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 NAL
END   
HET    4E3             30
HETNAM     4E3 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic
HETNAM   2 4E3  acid
FORMUL      4E3    C16 H8 Br1 I1 N2 O2

RESIDUE   4E4     37
CONECT      C12    4 C13  C11  H1   H2
CONECT      C13    4 C12  H3   H4   H5
CONECT      C16    4 C11  O17  H6   H7
CONECT      C15    4 C14  H8   H9   H10
CONECT      C1     3 C2   C6   N8
CONECT      C2     3 C1   C3   H11
CONECT      C7     4 C4   H12  H13  H14
CONECT      C6     3 C1   N5   H15
CONECT      C4     3 C7   C3   N5
CONECT      C3     3 C2   C4   H16
CONECT      O10    1 C9
CONECT      C9     3 O10  C11  N8
CONECT      C11    4 C12  C16  C9   C14
CONECT      C14    4 C15  C11  H17  H18
CONECT      O17    2 C16  H19
CONECT      N8     3 C1   C9   H20
CONECT      N5     2 C6   C4
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C2
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C3
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 O17
CONECT      H20    1 N8
END   
HET    4E4             37
HETNAM     4E4 2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butan
HETNAM   2 4E4 amide
FORMUL      4E4    C13 H20 N2 O2

RESIDUE   4E5     31
CONECT      N      3 CA   CAQ  H1
CONECT      CA     4 N    C    CB   H3
CONECT      CAM    3 CAY  CAZ  H4
CONECT      CAQ    4 N    CAR  H5   H6
CONECT      CAR    4 CAQ  CB   H7   H8
CONECT      CAV    3 CAZ  OAA  OAC
CONECT      CAY    3 CAM  OAU  CD1
CONECT      CAZ    3 CAM  CAV  CD2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H9
CONECT      OAA    1 CAV
CONECT      OAC    2 CAV  H10
CONECT      OAU    2 CAY  H11
CONECT      CB     4 CA   CAR  CG   H12
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CAY  CG   H13
CONECT      CD2    3 CAZ  CG   H14
CONECT      OXT    1 C
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CAM
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 O
CONECT      H10    1 OAC
CONECT      H11    1 OAU
CONECT      H12    1 CB
CONECT      H13    1 CD1
CONECT      H14    1 CD2
END   
HET    4E5             31
HETNAM     4E5 (3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
FORMUL      4E5    C12 H13 N1 O5

RESIDUE   4E6     44
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  H16 H16A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    4E6             44
HETNAM     4E6 (4E,6E)-hexadeca-1,4,6-triene
FORMUL      4E6    C16 H28

RESIDUE   4E7     39
CONECT      N      3 CA   CAQ  H8
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAR  CG   HB
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H10
CONECT      OXT    1 C
CONECT      CAM    3 CAY  CAZ  HAM
CONECT      CAQ    4 N    CAR HAQ1 HAQ2
CONECT      CAR    4 CB   CAQ  C1  HAR1
CONECT      CAV    3 CAZ  OAA  OAC
CONECT      CAY    3 CAM  CD1  HAY
CONECT      CAZ    3 CAM  CAV  CD2
CONECT      OAA    2 CAV  H11
CONECT      OAC    1 CAV
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CAY  CG   HD1
CONECT      CD2    3 CAZ  CG   HD2
CONECT      C1     4 CAR  C2   H2   H1
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      H8     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H10    1 O
CONECT      HAM    1 CAM
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT      HAY    1 CAY
CONECT      H11    1 OAA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
END   
HET    4E7             39
HETNAM     4E7 (3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
FORMUL      4E7    C15 H19 N1 O4

RESIDUE   4E8     44
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  N03  H02
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 N01  C04  H05
CONECT      C1'    3 C2'  C22  C6'
CONECT      N11    2 C12  C16
CONECT      C12    3 N03  N11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20 HN19
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C1'  C21  H22 H22A
CONECT      C3'    3 C2'  C4'  F7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      F7'    1 C3'
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    4E8             44
HETSYN     4E8 N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3-fluo
HETSYN   2 4E8 rophenyl)propan-1-amine
HETNAM     4E8 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-
HETNAM   2 4E8 4-yl]ethyl}propan-1-amine
FORMUL      4E8    C18 H20 F1 N5

RESIDUE   4E9     65
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N24
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   C5   O6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    2 P    H3
CONECT      OP2    2 P    H4
CONECT      O6     1 C6
CONECT      N24    3 C2   H21  H22
CONECT      N8     3 C8   C10  H10
CONECT      C10    3 N8   C11  C25
CONECT      C11    3 C10  C12  C26
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  O27  C17
CONECT      O27    1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C17  C21  C23
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C11  C15  C23
CONECT      C25    3 C10  C24  H25
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
xxCONECT      H3     1 OP1
xxCONECT      H4     1 OP2
CONECT      H21    1 N24
CONECT      H22    1 N24
CONECT      H10    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      OP3    1 P
END   
HET    4E9             65
HETNAM     4E9 2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]gua
HETNAM   2 4E9 nosine 5'-(dihydrogen phosphate)
FORMUL      4E9    C27 H23 N6 O8 P1

RESIDUE   4EA     50
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C9   H4
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   N1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 C4   N1   H9
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     3 C12  C16  HN2
CONECT      C16    3 N2   C17  H16
CONECT      C17    3 C13  C16  C25
CONECT      C18    3 N3   C22  H18
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  O1
CONECT      O1     2 C22  C24
CONECT      C24    4 O1   C23 H241 H242
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    4EA             50
HETNAM     4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]
HETNAM   2 4EA PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
FORMUL      4EA    C23 H22 N4 O1

RESIDUE   4EB     66
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C1   C3   C40
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   S6   C38
CONECT      S6     2 C5   C7
CONECT      C7     4 S6   C8   H10  H11
CONECT      C8     4 C7   N9   H12  H13
CONECT      N9     3 C8   C10  H14
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  S19
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      S19    4 C13  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  C23  H18
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C25  C29  H19
CONECT      C31    3 C28  C32  C37
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  F35  C36
CONECT      F35    1 C34
CONECT      C36    3 C34  C37  H24
CONECT      C37    3 C31  C36  H23
CONECT      C38    3 C5   C39  C40
CONECT      C39    4 C38  H7   H8   H9
CONECT      C40    3 C2   C38  H3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N9
CONECT      H16    1 C11
CONECT      H15    1 C12
CONECT      H17    1 C14
CONECT      H18    1 N22
CONECT      H22    1 C26
CONECT      H21    1 C27
CONECT      H20    1 C29
CONECT      H19    1 C30
CONECT      H26    1 C32
CONECT      H25    1 C33
CONECT      H24    1 C36
CONECT      H23    1 C37
CONECT      H7     1 C39
CONECT      H8     1 C39
CONECT      H9     1 C39
CONECT      H3     1 C40
END   
HET    4EB             66
HETNAM     4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'
HETNAM   2 4EB -FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULF
HETNAM   3 4EB ONAMIDE
FORMUL      4EB    C29 H26 F1 N3 O5 S2

RESIDUE   4ED     33
CONECT      C10    3 C09  C11  H1
CONECT      C17    3 C16  C18  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  C18
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  N05  C16
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  S15
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N13  H10
CONECT      N13    2 C12  C14
CONECT      C14    3 C09  N13  H11
CONECT      S15    2 C06  C16
CONECT      C16    3 C17  C04  S15
CONECT      C18    3 C17  C02  C19
CONECT      C19    4 C18  H12  H13  H14
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
END   
HET    4ED             33
HETNAM     4ED 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzot
HETNAM   2 4ED hiazole
FORMUL      4ED    C16 H14 N2 S1

RESIDUE   4EE     44
CONECT      C10    3 C07  N11  C18
CONECT      N12    3 C13  N11  C16
CONECT      C13    3 N12  N14  C19
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C19  C23  O25
CONECT      C26    4 O25  H5   H6   H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  O03  H11  H12
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C09
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H15
CONECT      C09    3 C04  C08  H16
CONECT      N11    2 C10  N12
CONECT      N14    2 C13  N15
CONECT      N15    2 N14  C16
CONECT      C16    3 N12  N15  S17
CONECT      S17    2 C16  C18
CONECT      C18    4 C10  S17  H18  H19
CONECT      C19    3 C13  C20  C24
CONECT      C23    3 C22  C24  H20
CONECT      O25    2 C24  C26
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C23
END   
HET    4EE             44
HETNAM     4EE 6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazo
HETNAM   2 4EE lo[3,4-b][1,3,4]thiadiazine
FORMUL      4EE    C19 H18 N4 O2 S1

RESIDUE   4EF     47
CONECT      C1     3 C2   C4   C12
CONECT      C2     3 C1   N1   N5
CONECT      C3     3 C4   N1   H1
CONECT      C4     3 C1   C3   CL
CONECT      C5     3 C10  C6   H3
CONECT      C9     3 C10  C8   N6
CONECT      C10    3 C5   C9   H4
CONECT      C8     3 C9   C7   N2
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C5   C7   S
CONECT      O2     1 S
CONECT      O1     1 S
CONECT      N1     3 C2   C3   H2
CONECT      C12    3 C1   N2   N4
CONECT      C13    3 N4   N5   H6
CONECT      C14    4 C16  N6   H7   H8
CONECT      C15    4 C17  N6   H9   H10
CONECT      O3     2 C16  C17
CONECT      N2     3 C8   C12  H11
CONECT      C16    4 C14  O3   H12  H13
CONECT      C17    4 C15  O3   H14  H15
CONECT      N3     3 S    C11  H16
CONECT      S      4 C6   O2   O1   N3
CONECT      CL     1 C4
CONECT      N4     2 C12  C13
CONECT      N5     2 C2   C13
CONECT      N6     3 C9   C14  C15
CONECT      C11    4 N3   H17  H18  H19
CONECT      H1     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N2
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H2     1 N1
END   
HET    4EF             47
HETNAM     4EF 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-m
HETNAM   2 4EF ethyl-4-(morpholin-4-yl)benzenesulfonamide
FORMUL      4EF    C17 H19 Cl1 N6 O3 S1

RESIDUE   4EG     23
CONECT      CAL    4 OAJ  HAL  HAN  HAM
CONECT      OAJ    2 CAL  CAI
CONECT      CAI    3 OAJ  OAK  CAH
CONECT      OAK    1 CAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAM  CAE
CONECT      CAM    2 CAG  NAN
CONECT      NAN    1 CAM
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      HAL    1 CAL
CONECT      HAN    1 CAL
CONECT      HAM    1 CAL
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
END   
HET    4EG             23
HETNAM     4EG methyl (2Z)-3-cyano-3-phenylprop-2-enoate
FORMUL      4EG    C11 H9 N1 O2

RESIDUE   4EH     44
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C4'  C2'  H2
CONECT      C4'    4 C3'  C5'  C1'  H3
CONECT      C5'    4 C4'  S    H4   H5
CONECT      S      2 C5'  C6'
CONECT      C2'    4 C3'  N1'  H6   H7
CONECT      N1'    3 C2'  C1'  C10
CONECT      C1'    4 C4'  N1'  H9   H10
CONECT      C10    4 N1'  C9   H11  H12
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      C8     3 C9   N7   H14
CONECT      N7     3 C8   C5   H15
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H16  H17
CONECT      C6'    3 S    C9'  N2'
CONECT      C9'    3 C6'  N3'  H18
CONECT      N3'    2 C9'  C8'
CONECT      C8'    3 N3'  C7'  H19
CONECT      C7'    3 C8'  N2'  H20
CONECT      N2'    2 C6'  C7'
CONECT      H1     1 O3'
CONECT      H2     1 C3'
CONECT      H3     1 C4'
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C1'
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C2
CONECT      H14    1 C8
CONECT      H15    1 N7
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 C9'
CONECT      H19    1 C8'
CONECT      H20    1 C7'
END   
HET    4EH             44
HETNAM     4EH (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 4EH hyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
FORMUL      4EH    C16 H19 N7 O1 S1

RESIDUE   4EI     23
CONECT      C5     4 C6   F51  F52  C4
CONECT      C6     4 C5   C7   F61  F62
CONECT      C7     4 C6   F73  F71  F72
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   F21  F22
CONECT      C3     4 C2   C4   F31  F32
CONECT      F73    1 C7
CONECT      F71    1 C7
CONECT      F72    1 C7
CONECT      F61    1 C6
CONECT      F62    1 C6
CONECT      F51    1 C5
CONECT      F52    1 C5
CONECT      C4     4 C5   C3   F41  F42
CONECT      F41    1 C4
CONECT      F42    1 C4
CONECT      F31    1 C3
CONECT      F32    1 C3
CONECT      F21    1 C2
CONECT      F22    1 C2
CONECT      O1     1 C1
CONECT      O2     2 C1   H1
CONECT      H1     1 O2
END   
HET    4EI             23
HETNAM     4EI perfluoroheptanoic acid
FORMUL      4EI    C7 H F13 O2

RESIDUE   4EJ     40
CONECT      C1     3 C2   C    C6
CONECT      C2     3 C1   C3   H
CONECT      C3     3 C2   C4   H1
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  N3   N2
CONECT      C13    4 C14  N2   H9   H8
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      N      1 C
CONECT      C      2 C1   N
CONECT      C6     3 C1   C5   H3
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   N4   C8
CONECT      N4     3 C7   C9   N3
CONECT      C9     3 N4   N1   C10
CONECT      N1     2 C9   C8
CONECT      C8     3 C7   N1   H4
CONECT      N3     2 C12  N4
CONECT      C10    3 C11  C9   H5
CONECT      N2     3 C12  C13  H7
CONECT      H      1 C2
CONECT      H1     1 C3
CONECT      H6     1 C11
CONECT      H9     1 C13
CONECT      H8     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H3     1 C6
CONECT      H2     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H7     1 N2
END   
HET    4EJ             40
HETNAM     4EJ 4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonit
HETNAM   2 4EJ rile
FORMUL      4EJ    C20 H15 N5

RESIDUE   4EK     45
CONECT      C2     3 C3   F1   C7
CONECT      C3     3 C2   C4   H1
CONECT      C11    4 C10  N12  H2   H3
CONECT      C13    3 C18  N12  N14
CONECT      C16    3 C17  N15  N19
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C13  C17  H5
CONECT      C20    3 C21  N19  H6
CONECT      C21    3 C20  C22  N15
CONECT      C22    3 C21  C23  N27
CONECT      C23    3 C22  C24  H7
CONECT      C24    3 C23  C25  H8
CONECT      C25    3 C24  C26  H9
CONECT      C26    3 C25  N27  H10
CONECT      F1     1 C2
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H13
CONECT      C8     4 C6   C9   N12  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C11  C9   H17  H18
CONECT      N12    3 C11  C13  C8
CONECT      N14    2 C13  N15
CONECT      N15    3 C16  C21  N14
CONECT      N19    2 C16  C20
CONECT      N27    2 C22  C26
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C20
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
END   
HET    4EK             45
HETNAM     4EK 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2
HETNAM   2 4EK -yl)imidazo[1,2-b]pyridazine
FORMUL      4EK    C21 H18 F1 N5

RESIDUE   4EL     56
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C16  C18  S20
CONECT      C24    3 N23  N25  S29
CONECT      C28    4 C27  H3   H4   H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  N08
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  N08  H11
CONECT      N08    2 C03  C07
CONECT      C09    3 C10  C06  C32
CONECT      C11    3 C10  C12  C30
CONECT      C12    4 C11  N13  H12  H13
CONECT      N13    3 C12  C14  H14
CONECT      C14    3 C15  N13  C19
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C14  C18  H17
CONECT      S20    4 C17  O21  O22  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N23    3 C24  S20  H18
CONECT      N25    2 C24  N26
CONECT      N26    2 N25  C27
CONECT      C27    3 C28  N26  S29
CONECT      S29    2 C24  C27
CONECT      C30    3 C11  C31  H19
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C09  C31  H20
CONECT      C33    3 C31  O34  O35
CONECT      O34    2 C33  H21
CONECT      O35    1 C33
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 N13
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 N23
CONECT      H19    1 C30
CONECT      H20    1 C32
CONECT      H21    1 O34
END   
HET    4EL             56
HETNAM     4EL 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiad
HETNAM   2 4EL iazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
FORMUL      4EL    C23 H21 N5 O5 S2

RESIDUE   4EM     56
CONECT      P24    4 O25  O26  O27  O24
CONECT      O25    1 P24
CONECT      O26    2 P24  H26
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H283
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H303 H301 H302
CONECT      C31    4 C29 H312 H313 H311
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H373 H372
CONECT      C38    4 C37  C39 H382 H383
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H423 H422
CONECT      C43    4 C42  N44 H433 H432
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 N44  O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C49  N48
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C50  H51
CONECT      C50    3 C51  N48  H50
CONECT      N48    3 C47  C50  H48
xxCONECT      H26    1 O26
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H41    1 N41
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H433    1 C43
CONECT     H432    1 C43
CONECT      H44    1 N44
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H50    1 C50
CONECT      H48    1 N48
CONECT      O24    2 P24  H24
xxCONECT      H24    1 O24
END   
HET    4EM             56
HETNAM     4EM (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-
HETNAM   2 4EM pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}buty
HETNAM   3 4EM l dihydrogen phosphate
FORMUL      4EM    C16 H27 N4 O8 P1

RESIDUE   4EN     36
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O5'  OP3
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N8   H1'
CONECT      N8     3 C1'  C7   N9
CONECT      C7     3 N8   C5   H7
CONECT      N9     2 N8   C4
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HOP2    1 O2P
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    4EN             36
HETNAM     4EN [(2R,3S,5R)-5-(4-azanylpyrazolo[3,4-d]pyrimidin-2-yl)-3
HETNAM   2 4EN -oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      4EN    C10 H14 N5 O6 P1

RESIDUE   4EO     34
CONECT      O1     1 C6
CONECT      C6     3 O1   N2   N1
CONECT      N2     3 C6   C7   H7
CONECT      C7     3 N2   C12  C8
CONECT      C12    3 C7   C11  N1
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      N1     3 C6   C12  C5
CONECT      C5     3 N1   C4   C13
CONECT      C4     3 C5   C3   H6
CONECT      C13    3 C5   O2   C14
CONECT      O2     2 C13  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  O3   C3
CONECT      O3     2 C15  H14
CONECT      C3     3 C4   C15  C2
CONECT      C2     4 C3   C1   H5   H4
CONECT      C1     4 C2   H2   H1   H3
CONECT      H7     1 N2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C4
CONECT      H12    1 O2
CONECT      H13    1 C14
CONECT      H14    1 O3
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C1
END   
HET    4EO             34
HETNAM     4EO 1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimid
HETNAM   2 4EO azol-2-one
FORMUL      4EO    C15 H14 N2 O3

RESIDUE   4EP     37
CONECT      O1     1 C7
CONECT      C7     3 O1   N2   N1
CONECT      N2     3 C7   C8   H9
CONECT      C8     3 N2   C13  C9
CONECT      C13    3 C8   C12  N1
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C12  C10  H12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H10
CONECT      N1     3 C7   C13  C6
CONECT      C6     3 N1   C5   C14
CONECT      C5     3 C6   C4   H8
CONECT      C14    3 C6   O2   C15
CONECT      O2     2 C14  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O3   C4
CONECT      O3     2 C16  H16
CONECT      C4     3 C5   C16  C3
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H5   H4
CONECT      C1     4 C2   H1   H2   H3
CONECT      H9     1 N2
CONECT      H13    1 C12
CONECT      H12    1 C11
CONECT      H11    1 C10
CONECT      H10    1 C9
CONECT      H8     1 C5
CONECT      H14    1 O2
CONECT      H15    1 C15
CONECT      H16    1 O3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    4EP             37
HETNAM     4EP 1-(2,4-dihydroxy-5-propylphenyl)-1,3-dihydro-2H-benzimi
HETNAM   2 4EP dazol-2-one
FORMUL      4EP    C16 H16 N2 O3

RESIDUE   4EQ     47
CONECT      O5     2 S    H16
CONECT      S      4 O5   O4   C12  N3
CONECT      O4     2 S    H17
CONECT      C12    3 S    C16  C13
CONECT      C16    3 C12  N4   H13
CONECT      N4     2 C16  C15
CONECT      C15    3 N4   C14  H12
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C12  C14  H10
CONECT      N3     3 S    C11  H9
CONECT      C11    4 N3   C10  H7   H8
CONECT      C10    3 C11  C9   C17
CONECT      C9     3 C10  C8   H6
CONECT      C17    3 C10  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C8   N1
CONECT      C8     3 C9   C19  N2
CONECT      N2     3 C8   C7   H5
CONECT      C7     3 N2   O3   N1
CONECT      O3     1 C7
CONECT      N1     3 C19  C7   C4
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   CL   C1
CONECT      CL     1 C6
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H1
CONECT      H16    1 O5
CONECT      H17    1 O4
CONECT      H13    1 C16
CONECT      H12    1 C15
CONECT      H11    1 C14
CONECT      H10    1 C13
CONECT      H9     1 N3
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H6     1 C9
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H5     1 N2
CONECT      H4     1 C5
CONECT      H3     1 O2
CONECT      H2     1 C2
CONECT      H1     1 O1
END   
HET    4EQ             47
HETNAM     4EQ 1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin
HETNAM   2 4EQ -3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-
HETNAM   3 4EQ benzimidazol-2-one
FORMUL      4EQ    C19 H17 Cl1 N4 O5 S1

RESIDUE   4ER     23
CONECT      CL     1 C9
CONECT      C9     3 CL   C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   N4   N5
CONECT      N4     2 C3   C2
CONECT      C2     3 N4   N3   N2
CONECT      N3     3 C2   H4   H3
CONECT      N2     2 C2   C1
CONECT      N5     2 C3   C1
CONECT      C1     3 N2   N5   N1
CONECT      N1     3 C1   H1   H2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 N3
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT      H2     1 N1
END   
HET    4ER             23
HETNAM     4ER 6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
FORMUL      4ER    C9 H8 Cl1 N5

RESIDUE   4ES     27
CONECT      O2     1 N4
CONECT      N4     3 O2   O1   C9
CONECT      O1     1 N4
CONECT      C9     3 N4   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  CL   C6
CONECT      CL     1 C11
CONECT      C6     3 C7   C11  C4
CONECT      C4     3 C6   C3   N1
CONECT      C3     3 C4   C2   H4
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   N2   N3
CONECT      N2     3 C5   H5   H6
CONECT      N3     2 C5   C2
CONECT      C2     3 C3   N3   C1
CONECT      C1     4 C2   H2   H1   H3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H9     1 C10
CONECT      H4     1 C3
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C1
END   
HET    4ES             27
HETNAM     4ES 4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine
FORMUL      4ES    C11 H9 Cl1 N4 O2

RESIDUE   4ET     26
CONECT      CL     1 C10
CONECT      C10    3 CL   C9   C11
CONECT      C9     3 C10  C8   H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  O3   C8
CONECT      O3     2 C13  H9
CONECT      C8     3 C9   C13  C7
CONECT      C7     3 C8   O2   C4
CONECT      O2     1 C7
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   H1
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H1     1 O1
END   
HET    4ET             26
HETNAM     4ET (5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone
FORMUL      4ET    C13 H9 Cl1 O3

RESIDUE   4EU     27
CONECT      O2     1 C7
CONECT      C7     3 O2   C4   C8
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   H1
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   O4   C12
CONECT      O4     2 C13  H10
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C12  O3   C10
CONECT      O3     2 C11  H8
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C8   C10  H6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H1     1 O1
CONECT      H10    1 O4
CONECT      H9     1 C12
CONECT      H8     1 O3
CONECT      H7     1 C10
CONECT      H6     1 C9
END   
HET    4EU             27
HETNAM     4EU (2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone
FORMUL      4EU    C13 H10 O4

RESIDUE   4EV     27
CONECT      O2     1 C7
CONECT      C7     3 O2   C5   C8
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   H1
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   O4   C12
CONECT      O4     2 C13  H10
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C12  O3   C10
CONECT      O3     2 C11  H8
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C8   C10  H6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C6
CONECT      H1     1 O1
CONECT      H10    1 O4
CONECT      H9     1 C12
CONECT      H8     1 O3
CONECT      H7     1 C10
CONECT      H6     1 C9
END   
HET    4EV             27
HETNAM     4EV (2,4-dihydroxyphenyl)(3-hydroxyphenyl)methanone
FORMUL      4EV    C13 H10 O4

RESIDUE   4EW     50
CONECT      C23    4 C24  C22  H1   H2
CONECT      C24    4 C23  C25  H3   H4
CONECT      C25    4 C24  C26  C18  H5
CONECT      C26    4 C25  C27  H6   H7
CONECT      C27    4 C26  C22  H8   H9
CONECT      C28    3 C20  N29  N33
CONECT      C1     3 C2   C6   H10
CONECT      C2     3 C1   C3   CL3
CONECT      C3     3 C2   N4   H11
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N9
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N9   H12
CONECT      N9     3 C5   C8   H13
CONECT      C11    3 C7   N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H14
CONECT      C14    3 C13  C15  F34
CONECT      C15    3 C14  N16  N17
CONECT      N16    2 C11  C15
CONECT      N17    3 C15  C18  H15
CONECT      C18    4 C25  N17  C20  H16
CONECT      C20    4 C28  C18  C22  H17
CONECT      C22    4 C23  C27  C20  H18
CONECT      N29    3 C28  N31  H19
CONECT      N31    2 N29  N32
CONECT      N32    2 N31  N33
CONECT      N33    2 C28  N32
CONECT      F34    1 C14
CONECT      CL3    1 C2
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C8
CONECT      H13    1 N9
CONECT      H14    1 C13
CONECT      H15    1 N17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 N29
END   
HET    4EW             50
HETNAM     4EW 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[
HETNAM   2 4EW (1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-y
HETNAM   3 4EW l]pyrimidin-4-amine
FORMUL      4EW    C20 H19 Cl1 F1 N9

RESIDUE   4EX     22
CONECT      O1     2 B1   H1
CONECT      B1     4 O1   O2   O4   O3
CONECT      O2     2 B1   H2
CONECT      O4     2 B1   C4
CONECT      O3     2 B1   C5
CONECT      C5     4 O3   C4   C6   H3
CONECT      C4     4 O4   C5   C1   O6
CONECT      C1     4 C4   H4   H5   H6
CONECT      O6     2 C4   C3
CONECT      C3     4 O6   C6   H7   H8
CONECT      C6     4 C5   C3   O5   H9
CONECT      O5     2 C6   H10
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 O5
END   
HET    4EX             22
HETNAM     4EX (3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-methyl-2,2-bis(oxidan
HETNAM   2 4EX yl)-6,6~{a}-dihydro-5~{H}-furo[2,3-d][1,3,2]dioxaborol-
HETNAM   3 4EX 6-ol
FORMUL      4EX    C5 H10 B1 O6

RESIDUE   4EY     39
CONECT      C2     3 C3   N1   H1
CONECT      C3     3 C2   C4   C7
CONECT      C1     3 C5   O2   S2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   N1   H3
CONECT      O2     1 C1
CONECT      O2P    2 P    H4
CONECT      P      4 O2P  O3P  O1P  O5R
CONECT      O3P    1 P
CONECT      O1P    2 P    H5
CONECT      O5R    2 P    C5R
CONECT      C5R    4 O5R  C4R  H6   H7
CONECT      C4R    4 C5R  O4R  C3R  H8
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R  H9
CONECT      O3R    2 C3R  H10
CONECT      C2R    4 C3R  O2R  C1R  H11
CONECT      O2R    2 C2R  H12
CONECT      C1R    4 O4R  C2R  N1   H13
CONECT      N1     3 C2   C6   C1R
CONECT      C7     3 C3   S7   H14
CONECT      S7     1 C7
CONECT      S2     2 C1   H15
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
xxCONECT      H4     1 O2P
xxCONECT      H5     1 O1P
CONECT      H6     1 C5R
CONECT      H7     1 C5R
CONECT      H8     1 C4R
CONECT      H9     1 C3R
CONECT      H10    1 O3R
CONECT      H11    1 C2R
CONECT      H12    1 O2R
CONECT      H13    1 C1R
CONECT      H14    1 C7
CONECT      H15    1 S2
END   
HET    4EY             39
HETSYN     4EY Dithiodinicotinic acid mononucleotide
HETNAM     4EY 1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethy
HETNAM   2 4EY l)oxolan-2-yl]-5-methanethioyl-pyridine-3-carbothioic S
HETNAM   3 4EY -acid
FORMUL      4EY    C12 H15 N1 O8 P1 S2

RESIDUE   4EZ     43
CONECT      C1'    4 N1'  O1   H1   H2
CONECT      N1'    3 C1'  C11  C10
CONECT      C11    4 N1'  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C15    4 C16  C14  H10  H11
CONECT      C16    4 C15  H12  H13  H14
CONECT      C10    4 N1'  C9   H15  H16
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 C9   N7   H17
CONECT      N7     3 C8   C5   H18
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H19  H20
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   H21
CONECT      O1     2 C1'  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      H1     1 C1'
CONECT      H2     1 C1'
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C8
CONECT      H18    1 N7
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H21    1 C2
CONECT      H22    1 O1
CONECT      H23    1 C14
CONECT      H24    1 C14
END   
HET    4EZ             43
HETNAM     4EZ {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexy
HETNAM   2 4EZ l)amino}methanol
FORMUL      4EZ    C14 H23 N5 O1

RESIDUE   4F0     39
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      CS5    4 S    H2   H3   H4
CONECT      S      2 CS5  C5'
CONECT      C5'    4 S    C4'  H5   H6
CONECT      C4'    4 C5'  C1'  C3'  H7
CONECT      C1'    4 C4'  N1'  H8   H9
CONECT      N1'    3 C1'  C10  C2'
CONECT      C10    4 N1'  C9   H11  H12
CONECT      C9     3 C4   C10  C8
CONECT      C8     3 C9   N7   H13
CONECT      N7     3 C5   C8   H14
CONECT      N6     3 C6   H15  H16
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C2'    4 N1'  C3'  H17  H18
CONECT      C3'    4 C4'  C2'  O3'  H19
CONECT      O3'    2 C3'  H20
CONECT      H1     1 C2
CONECT      H2     1 CS5
CONECT      H3     1 CS5
CONECT      H4     1 CS5
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C1'
CONECT      H9     1 C1'
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C8
CONECT      H14    1 N7
CONECT      H15    1 N6
CONECT      H16    1 N6
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
END   
HET    4F0             39
HETNAM     4F0 (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 4F0 hyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
FORMUL      4F0    C13 H19 N5 O1 S1

RESIDUE   4F1     43
CONECT      N1     3 C8   N    C16
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C3
CONECT      C7     3 C6   C21  N
CONECT      C8     3 N1   O2   C9
CONECT      C10    3 C9   C11  CL
CONECT      C13    3 C14  C12  H3
CONECT      C15    4 C14  F2   F1   F
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C7   C20  C16
CONECT      O2     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C13  C15  C9
CONECT      F2     1 C15
CONECT      F1     1 C15
CONECT      F      1 C15
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      CL     1 C10
CONECT      N      2 N1   C7
CONECT      C16    3 N1   C17  C21
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C3     3 C6   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      C1     3 C4   C2   C
CONECT      C      3 C1   O    O1
CONECT      O      2 C    H12
CONECT      O1     1 C
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 O
END   
HET    4F1             43
HETNAM     4F1 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3
HETNAM   2 4F1 -yl}benzoic acid
FORMUL      4F1    C22 H12 Cl1 F3 N2 O3

RESIDUE   4F2     62
CONECT      C10    4 C11  C09 H101 H102
CONECT      C11    4 C10  C12  N14 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C08 H131 H132
CONECT      C18    3 C19  C29  C17
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  O22  N23
CONECT      C24    4 C25  C28  N23 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C28    4 C24  C27 H281 H282
CONECT      C29    3 C18  N23  N30
CONECT      C15    3 N14  N16  N30
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03  N04 H021
CONECT      C03    4 C02 H033 H031 H032
CONECT      N04    3 C02  C05 H041
CONECT      C05    3 N04  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08 H071
CONECT      C08    4 C13  N07  C09 H081
CONECT      C09    4 C10  C08 H091 H092
CONECT      N14    3 C11  C15 H141
CONECT      N16    2 C15  C17
CONECT      C17    3 C18  N16 H171
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  C29
CONECT      C27    4 C26  C28 H271 H272
CONECT      N30    2 C29  C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H033    1 C03
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 N04
CONECT     H071    1 N07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H141    1 N14
CONECT     H171    1 C17
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    4F2             62
HETNAM     4F2 1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-
HETNAM   2 4F2 d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
FORMUL      4F2    C22 H32 N6 O2

RESIDUE   4F3     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N9
CONECT      C7     3 C1   C8   C11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C6   C8   H9
CONECT      F10    1 C2
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    3 C11  N13  C16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C22
CONECT      N15    3 C14  C16  C18
CONECT      C16    3 C12  N15  O17
CONECT      O17    2 C16  H17
CONECT      C18    4 N15  C   H181 H182
CONECT      C      3 C18  O    OXT
CONECT      O      1 C
CONECT      C22    4 C14  C23  N    H22
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23 HO42
CONECT      C25    4 C23 H251 H252 H253
CONECT      N      3 C22  H    HN2
CONECT      OXT    2 C    HXT
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO42    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    4F3             45
HETNAM     4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YL
HETNAM   2 4F3 METHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      4F3    C17 H19 F1 N4 O4

RESIDUE   4F4     52
CONECT      C10    3 N03  C11  C23
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C24
CONECT      N03    3 C10  C02  C04
CONECT      C04    4 N03  C05  H1   H2
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  S07  H3
CONECT      S07    2 C06  C08
CONECT      C08    3 S07  C09  H4
CONECT      C09    3 C05  C08  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  N14  C22
CONECT      N14    3 C13  C15  H8
CONECT      C15    3 N14  C16  O21
CONECT      C16    3 C15  C17  S20
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  S20  H11
CONECT      S20    2 C16  C19
CONECT      O21    1 C15
CONECT      C22    3 C13  C23  H12
CONECT      C23    3 C10  C22  H13
CONECT      C24    4 C02  N25  H14  H15
CONECT      N25    3 C24  C26  N33
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C26  C30  N32
CONECT      N32    2 C31  N33
CONECT      N33    2 N25  N32
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 N14
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C30
END   
HET    4F4             52
HETNAM     4F4 N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)
HETNAM   2 4F4 amino]phenyl}thiophene-2-carboxamide
FORMUL      4F4    C24 H19 N5 O2 S2

RESIDUE   4F5     64
CONECT      C10    4 C09  H1   H2   H3
CONECT      C12    3 C13  C07  H4
CONECT      C13    3 C12  C04  H5
CONECT      C14    4 C15  N03  C22  H6
CONECT      C15    3 C14  N16  O21
CONECT      C17    4 N16  C18  C19  C20
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C27
CONECT      N03    3 C14  C02  C04
CONECT      C04    3 C13  N03  C05
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C12  C06  N08
CONECT      N08    3 C07  C09  H9
CONECT      C09    3 C10  N08  O11
CONECT      O11    1 C09
CONECT      N16    3 C15  C17  H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C20    4 C17  H17  H18  H19
CONECT      O21    1 C15
CONECT      C22    3 C14  C23  C26
CONECT      C23    3 C22  S24  H20
CONECT      S24    2 C23  C25
CONECT      C25    3 S24  C26  H21
CONECT      C26    3 C22  C25  H22
CONECT      C27    4 C02  N28  H23  H24
CONECT      N28    3 C27  C29  N36
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C29  C33  N35
CONECT      N35    2 C34  N36
CONECT      N36    2 N28  N35
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 N08
CONECT      H10    1 N16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C33
END   
HET    4F5             64
HETNAM     4F5 N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(
HETNAM   2 4F5 1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]ac
HETNAM   3 4F5 etamide
FORMUL      4F5    C26 H28 N6 O3 S1

RESIDUE   4F6     48
CONECT      C1     3 C2   C6   F
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C14  N2   N1
CONECT      C12    3 C13  N3   N4
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C11  C13  H13
CONECT      C15    3 C16  N4   H14
CONECT      C16    3 C15  C17  N3
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C17  C21  H18
CONECT      C23    2 C20  N5
CONECT      N5     1 C23
CONECT      N3     3 C12  C16  N2
CONECT      N2     2 C11  N3
CONECT      N4     2 C12  C15
CONECT      N1     3 C11  C10  C7
CONECT      C10    4 N1   C9   H10  H11
CONECT      C9     4 C10  O    H8   H9
CONECT      O      2 C9   C8
CONECT      C8     4 O    C7   H7   H6
CONECT      C7     4 N1   C8   C5   H5
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C1   C5   H4
CONECT      F      1 C1
CONECT      C4     3 C3   C5   H3
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C8
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H3     1 C4
END   
HET    4F6             48
HETNAM     4F6 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2
HETNAM   2 4F6 -b]pyridazin-3-yl}benzonitrile
FORMUL      4F6    C23 H18 F1 N5 O1

RESIDUE   4F7     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      N1     2 C7   C9
CONECT      C7     3 C6   N1   C8
CONECT      C8     3 C7   N2   H7
CONECT      C9     3 N1   N2   C10
CONECT      N2     3 C8   C9   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 C11  C13  N4
CONECT      C13    3 C12  N3   H13
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C14  C18  N4
CONECT      N3     2 C13  C14
CONECT      N4     2 C12  C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
END   
HET    4F7             39
HETNAM     4F7 2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
FORMUL      4F7    C19 H16 N4

RESIDUE   4F8     25
CONECT      N4C    2 C5C  C7D
CONECT      C5C    3 N4C  C6C  C6
CONECT      C6C    3 C5C  C7C  N3
CONECT      C7C    3 C6C  O8C  O9C
CONECT      O8C    1 C7C
CONECT      O9C    2 C7C  H9C
CONECT      C1D    3 C2D  C6D  C7D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C3D  C5D  H4D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C7D    3 N4C  C1D  N3
CONECT      O      1 C6
CONECT      O2     2 C6   H2
CONECT      N3     3 C6C  C7D  H3
CONECT      C6     3 C5C  O    O2
CONECT      H3     1 N3
CONECT      H9C    1 O9C
CONECT      H2D    1 C2D
CONECT      H6D    1 C6D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT      H2     1 O2
END   
HET    4F8             25
HETNAM     4F8 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID
FORMUL      4F8    C11 H8 N2 O4

RESIDUE   4F9     18
CONECT      C7     3 C6   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C6     3 C7   N2   H3
CONECT      C5     3 C4   N2   H4
CONECT      C2     3 C1   N1   H5
CONECT      C      3 N    N1   H6
CONECT      C3     3 C7   C4   C1
CONECT      C1     3 C2   C3   N
CONECT      N2     2 C6   C5
CONECT      N      3 C    C1   H7
CONECT      N1     2 C2   C
CONECT      H1     1 C7
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C2
CONECT      H6     1 C
CONECT      H7     1 N
END   
HET    4F9             18
HETNAM     4F9 4-(1H-imidazol-5-yl)pyridine
FORMUL      4F9    C8 H7 N3

RESIDUE   4FA     19
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   C6   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C7   HC5
CONECT      C6     3 C3   C7   HC6
CONECT      C7     3 C5   C6   F8
CONECT      F8     1 C7
CONECT      C13    4 C4   O14 H131 H132
CONECT      O14    2 C13  H14
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 O14
END   
HET    4FA             19
HETNAM     4FA 4-FLUOROPHENETHYL ALCOHOL
FORMUL      4FA    C8 H9 F1 O1

RESIDUE   4FB     17
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CBX  N    HA
CONECT      CBX    4 CA   CGX HBX1 HBX2
CONECT      CGX    4 CBX  FGX  CDX  HGX
CONECT      FGX    1 CGX
CONECT      CDX    4 CGX  N   HDX1 HDX2
CONECT      N      3 CA   CDX  HT1
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT      HGX    1 CGX
CONECT     HDX1    1 CDX
CONECT     HDX2    1 CDX
CONECT      HT1    1 N
CONECT      HXT    1 OXT
END   
HET    4FB             17
HETNAM     4FB (4S)-4-FLUORO-L-PROLINE
FORMUL      4FB    C5 H8 F1 N1 O2

RESIDUE   4FC     25
CONECT      C1     3 C2   C6   HA1
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C2   C4   HA2
CONECT      C4     3 C3   C5   HB1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   HB2
CONECT      C7     3 C8   C12  HC2
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  HC1
CONECT      C10    3 C9   C11  HD2
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  HD1
CONECT      F1     1 C2
CONECT      C13    3 C11  O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT      HA1    1 C1
CONECT      HA2    1 C3
CONECT      HB1    1 C4
CONECT      HB2    1 C6
CONECT      HC2    1 C7
CONECT      HC1    1 C9
CONECT      HD2    1 C10
CONECT      HD1    1 C12
CONECT      HO1    1 O1
END   
HET    4FC             25
HETNAM     4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID
FORMUL      4FC    C13 H9 F1 O2

RESIDUE   4FD     30
CONECT      N1     3 C2   H1   H2
CONECT      C4     3 C5   C17  C2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   N16  N8
CONECT      C10    3 C15  C11  C9
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C10  C14  H6
CONECT      C17    3 C4   N16  H7
CONECT      C12    3 C13  C11  H8
CONECT      C14    3 C13  C15  H9
CONECT      C11    3 C10  C12  H10
CONECT      C2     3 N1   C4   O3
CONECT      C9     4 C10  N8   H11  H12
CONECT      N16    2 C7   C17
CONECT      N8     3 C7   C9   H13
CONECT      O3     1 C2
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C11
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N8
END   
HET    4FD             30
HETNAM     4FD 6-(benzylamino)pyridine-3-carboxamide
FORMUL      4FD    C13 H13 N3 O1

RESIDUE   4FE     24
CONECT      C8     4 O4   H8   H8A  H8B
CONECT      O4     2 C8   C5
CONECT      C5     3 O4   C6   C1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C10
CONECT      C3     3 C2   C1   H3
CONECT      O3     2 C1   HO3
CONECT      C1     3 C5   C3   O3
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C9   H4
CONECT      C9     3 C4   O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   HO1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    4FE             24
HETSYN     4FE 3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID
HETNAM     4FE (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
FORMUL      4FE    C10 H10 O4

RESIDUE   4FF     25
CONECT      O14    2 C12  H14
CONECT      C12    3 O14  O13  C10
CONECT      O13    1 C12
CONECT      C10    3 C12  C9   N11
CONECT      C9     3 C10  N8   C15
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   N11  C6
CONECT      N11    2 C10  C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C15    4 C9  H151 H152 H153
CONECT      H14    1 O14
CONECT      H8     1 N8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    4FF             25
HETNAM     4FF 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      4FF    C11 H10 N2 O2

RESIDUE   4FG     17
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C5     3 C1   N2   H3
CONECT      C1     3 C2   C5   C
CONECT      C4     3 C3   N2   N1
CONECT      C      3 C1   N    O
CONECT      N2     2 C5   C4
CONECT      N1     3 C4   H4   H5
CONECT      N      3 C    H6   H7
CONECT      O      1 C
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    4FG             17
HETNAM     4FG 6-aminopyridine-3-carboxamide
FORMUL      4FG    C6 H7 N3 O1

RESIDUE   4FH     16
CONECT      S1     1 C1
CONECT      C1     3 S1   C2   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   C4
CONECT      C6     4 C3   F1   F2   F3
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      F3     1 C6
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   H3
CONECT      N1     3 C1   C5   O2
CONECT      O2     2 N1   H4
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 O2
END   
HET    4FH             16
HETNAM     4FH 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione
FORMUL      4FH    C6 H4 F3 N1 O1 S1

RESIDUE   4FI     51
CONECT      C1     3 C11  C25  H1
CONECT      C2     3 C3   C4   C11
CONECT      C3     3 C2   C26  H3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   C6   N7   H5
CONECT      C6     3 C5   O8   O9
CONECT      N7     3 C5   C10  HN7
CONECT      O8     1 C6
CONECT      O9     2 C6   HO9
CONECT      C10    3 N7   O12  C13
CONECT      C11    3 C1   C2   H11
CONECT      O12    1 C10
CONECT      C13    3 C10  N14  C17
CONECT      N14    3 C13  N15  C24
CONECT      N15    2 N14  C16
CONECT      C16    3 N15  C17  C18
CONECT      C17    3 C13  C16  H17
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 N14  H24 H24A H24B
CONECT      C25    3 C1   C26  C30
CONECT      C26    3 C3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    4FI             51
HETNAM     4FI (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-
HETNAM   2 4FI 3-naphthalen-2-yl-propanoic acid
FORMUL      4FI    C24 H21 N3 O3

RESIDUE   4FJ     68
CONECT      C11    4 C8   H1   H2   H3
CONECT      C13    3 C14  C12  H4
CONECT      C14    3 C13  C15  H5
CONECT      C16    4 C17  N2   H6   H7
CONECT      C17    4 C16  C23  C26  C18
CONECT      C19    3 C22  C18  N2
CONECT      C21    3 C22  C20  N5
CONECT      C22    3 C19  C21  H8
CONECT      C23    4 C17  C24  H9   H10
CONECT      C24    4 C23  O1   H11  H12
CONECT      C25    4 O1   C26  H13  H14
CONECT      C27    4 C28  N5   H15  H16
CONECT      C28    4 C27  O2   H17  H18
CONECT      C30    4 N5   C29  H19  H20
CONECT      O1     2 C24  C25
CONECT      C26    4 C17  C25  H21  H22
CONECT      C18    3 C17  C19  N4
CONECT      N4     2 C18  C20
CONECT      C20    3 C21  N4   H23
CONECT      N5     3 C21  C27  C30
CONECT      O2     2 C28  C29
CONECT      C29    4 C30  O2   H24  H25
CONECT      N2     3 C16  C19  C7
CONECT      C7     3 N2   C8   C1
CONECT      C8     3 C11  C7   C9
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H26
CONECT      C5     3 C6   C4   H27
CONECT      C4     3 C5   F1   C3
CONECT      F1     1 C4
CONECT      C3     3 C4   C2   H28
CONECT      C2     3 C1   C3   N1
CONECT      N1     2 C2   C9
CONECT      C9     3 C8   N1   C10
CONECT      C10    3 C9   C12  N3
CONECT      C12    3 C13  C10  H29
CONECT      C15    3 C14  N3   H30
CONECT      N3     2 C10  C15
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C20
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C6
CONECT      H27    1 C5
CONECT      H28    1 C3
CONECT      H29    1 C12
CONECT      H30    1 C15
END   
HET    4FJ             68
HETNAM     4FJ 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'
HETNAM   2 4FJ -(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,
HETNAM   3 4FJ 3'-pyrrolo[3,2-b]pyridine]
FORMUL      4FJ    C30 H30 F1 N5 O2

RESIDUE   4FK     37
CONECT      N1     3 C6   C7   H1
CONECT      N3     3 C11  C12  H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   H5   H6   H7
CONECT      C10    3 C9   S1   H8
CONECT      C13    3 C12  C14  H9
CONECT      C15    3 C14  C16  F1
CONECT      C17    3 C12  C16  H10
CONECT      C1     3 C6   C2   H11
CONECT      C11    3 N3   N2   S1
CONECT      C12    3 N3   C13  C17
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C4   C2   C9
CONECT      C9     3 C10  C3   N2
CONECT      F1     1 C15
CONECT      N2     2 C11  C9
CONECT      O1     1 C7
CONECT      S1     2 C10  C11
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C17
CONECT      H11    1 C1
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C2
END   
HET    4FK             37
HETNAM     4FK N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}aceta
HETNAM   2 4FK mide
FORMUL      4FK    C17 H14 F1 N3 O1 S1

RESIDUE   4FL     18
CONECT      C4     3 C5   C3   H1
CONECT      C7     3 C6   C3   H2
CONECT      C5     3 C4   N2   H3
CONECT      C6     3 C7   N2   H4
CONECT      C1     3 C    N    H5
CONECT      C      3 C1   N1   H6
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   N    N1
CONECT      N2     2 C5   C6
CONECT      N      3 C1   C2   H7
CONECT      N1     2 C    C2
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C
CONECT      H7     1 N
END   
HET    4FL             18
HETNAM     4FL 4-(1H-imidazol-2-yl)pyridine
FORMUL      4FL    C8 H7 N3

RESIDUE   4FM     26
CONECT      C5     3 C6   C4   H5
CONECT      C9     3 C8   C4   H8
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H7
CONECT      C4     3 C5   C9   C3
CONECT      C7     3 C6   C8   CL
CONECT      C1     3 C    C2   N2
CONECT      C      3 C1   N1   N
CONECT      C2     3 C1   N3   O1
CONECT      C3     4 C4   N3   H4   H3
CONECT      N2     2 C1   O
CONECT      N1     2 C    O
CONECT      N      3 C    H1   H
CONECT      N3     3 C2   C3   H2
CONECT      O1     1 C2
CONECT      O      2 N2   N1
CONECT      CL     1 C7
CONECT      H5     1 C5
CONECT      H8     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H4     1 C3
CONECT      H3     1 C3
CONECT      H1     1 N
CONECT      H      1 N
CONECT      H2     1 N3
END   
HET    4FM             26
HETNAM     4FM 4-amino-N-(4-chlorobenzyl)-1,2,5-oxadiazole-3-carboxami
HETNAM   2 4FM de
FORMUL      4FM    C10 H9 Cl1 N4 O2

RESIDUE   4FN     63
CONECT      N1     3 C18  C12  H1
CONECT      C4     3 C5   C9   C1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   N    O
CONECT      C13    4 C14  C12  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C17    4 C16  C12  H9   H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C24    3 C25  O2   H14
CONECT      C9     3 C4   C8   H15
CONECT      C25    3 C24  C19  C23
CONECT      C19    3 C20  C25  C18
CONECT      C23    3 C22  C25  N2
CONECT      C18    3 N1   C19  O1
CONECT      C14    4 C13  C15  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C12    4 N1   C13  C17  C11
CONECT      C      4 C1   H20  H21  H22
CONECT      C2     4 C1   H23  H24  H25
CONECT      C3     4 C1   H26  H27  H28
CONECT      C11    4 C12  N    H29  H30
CONECT      C1     4 C4   C    C2   C3
CONECT      N2     2 C23  O2
CONECT      N      3 C10  C11  H31
CONECT      O      1 C10
CONECT      O1     1 C18
CONECT      O2     2 C24  N2
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C9
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 N
END   
HET    4FN             63
HETNAM     4FN N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,
HETNAM   2 4FN 1-benzoxazole-4-carboxamide
FORMUL      4FN    C26 H31 N3 O3

RESIDUE   4FO     18
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   NZ   HG3  HG2
CONECT      NZ     3 CG   HZ3  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HZ3    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    4FO             18
HETNAM     4FO (2R)-2,4-diaminobutanoic acid
FORMUL      4FO    C4 H10 N2 O2

RESIDUE   4FP     30
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    4FP             30
HETNAM     4FP 4-(4-FLUOROBENZYL)PIPERIDINE
FORMUL      4FP    C12 H16 F1 N1

RESIDUE   4FQ     68
CONECT      CAA    4 CBN  H1   H2   H3
CONECT      CBN    4 CAA  CAB  CBA  H4
CONECT      CAB    4 CBN  H5   H6   H7
CONECT      CBA    3 CBN  OAD  CBJ
CONECT      OAD    1 CBA
CONECT      CBJ    3 CBA  CBL  CBG
CONECT      CBL    3 CBJ  CAR  NBO
CONECT      CAR    3 CBL  CAM  H10
CONECT      CAM    3 CAR  CAN  H11
CONECT      CAN    3 CAM  CAT  H12
CONECT      CAT    3 CAN  NBO  H13
CONECT      NBO    3 CBL  CAT  NAZ
CONECT      NAZ    2 NBO  CBG
CONECT      CBG    3 CBJ  NAZ  CAW
CONECT      CAW    4 CBG  CBB  H14  H15
CONECT      CBB    3 CAW  CAU  CAO
CONECT      CAU    3 CBB  CBC  H16
CONECT      CAO    3 CBB  CAL  H17
CONECT      CAL    3 CAO  CAP  H18
CONECT      CAP    3 CAL  CBC  H19
CONECT      CBC    3 CAU  CAP  NAX
CONECT      NAX    2 CBC  NAY
CONECT      NAY    2 NAX  CBE
CONECT      CBE    3 NAY  CAQ  CBF
CONECT      CAQ    3 CBE  CAS  H20
CONECT      CAS    3 CAQ  CBK  H21
CONECT      CBK    3 CAS  CBI  CBM
CONECT      CBI    3 CBK  SBQ  CAV
CONECT      SBQ    4 CBI  OAK  OAH  OAG
CONECT      OAK    1 SBQ
CONECT      OAH    2 SBQ  H8
CONECT      OAG    1 SBQ
CONECT      CAV    3 CBI  CBH  H22
CONECT      CBH    3 CAV  SBP  CBD
CONECT      SBP    4 CBH  OAJ  OAF  OAE
CONECT      OAJ    1 SBP
CONECT      OAF    1 SBP
CONECT      OAE    2 SBP  H9
CONECT      CBD    3 CBH  NAC  CBM
CONECT      NAC    3 CBD  H23  H24
CONECT      CBM    3 CBK  CBD  CBF
CONECT      CBF    3 CBE  CBM  OAI
CONECT      OAI    2 CBF  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBN
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H10    1 CAR
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAT
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAU
CONECT      H17    1 CAO
CONECT      H18    1 CAL
CONECT      H19    1 CAP
CONECT      H20    1 CAQ
CONECT      H21    1 CAS
CONECT      H22    1 CAV
CONECT      H23    1 NAC
CONECT      H24    1 NAC
CONECT      H25    1 OAI
CONECT      H8     1 OAH
CONECT      H9     1 OAE
END   
HET    4FQ             68
HETNAM     4FQ 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyra
HETNAM   2 4FQ zolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthal
HETNAM   3 4FQ ene-1,3-disulfonic acid
FORMUL      4FQ    C28 H25 N5 O8 S2

RESIDUE   4FR     79
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C22  C33  C29
CONECT      C26    4 C17  H26 H26A H26B
CONECT      C23    3 C22  C18  H23
CONECT      C22    3 C28  C23  C21
CONECT      C17    3 C26  C12  N16
CONECT      C20    3 C19  CL   C21
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 C12  C10  N15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N8   N14
CONECT      O40    1 C41
CONECT      C41    3 O40  N42  C50
CONECT      N42    3 C41  C43 HN42
CONECT      C43    4 N42  C45  C44  H43
CONECT      C45    4 C43  C46  H45 H45A
CONECT      C46    4 C45  N47  H46 H46A
CONECT      N47    3 C46  C48  C49
CONECT      C48    4 N47  H48 H48A H48B
CONECT      C49    4 N47  C44  H49 H49A
CONECT      C44    4 C43  C49  H44 H44A
CONECT      C50    3 C41  C55  C51
CONECT      C55    3 C50  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C52  N8
CONECT      C52    3 C57  O53  C51
CONECT      O53    2 C52  C54
CONECT      C54    4 O53  H54 H54A H54B
CONECT      C51    3 C50  C52  H51
CONECT      N8     3 C9   C57  HN8
CONECT      N14    2 C13  C9
CONECT      N16    2 C17  N15
CONECT      N15    3 C11  N16  C18
CONECT      C18    3 C23  N15  C19
CONECT      C19    3 C20  C18  H19
CONECT      CL     1 C20
CONECT      C21    3 C22  C20  H21
CONECT      C33    3 C28  C34  C32
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 HN36 HN3A
CONECT      C29    3 C30  C28  H29
CONECT      C32    3 C31  C33  H32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT     HN42    1 N42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H51    1 C51
CONECT      HN8    1 N8
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT      H29    1 C29
CONECT      H32    1 C32
END   
HET    4FR             79
HETSYN     4FR 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylca
HETSYN   2 4FR rbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1
HETSYN   3 4FR -yl}-biphenyl-2-carboxylic acid amide
HETNAM     4FR 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)
HETNAM   2 4FR carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyri
HETNAM   3 4FR din-1-yl]biphenyl-2-carboxamide
FORMUL      4FR    C34 H34 Cl1 N7 O3

RESIDUE   4FS     19
CONECT      C1     3 C    N1   H1
CONECT      C5     3 C6   C4   H2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C5   C7   H4
CONECT      N      3 C    H5   H6
CONECT      C      3 C1   N    C8
CONECT      C8     3 C    C7   H7
CONECT      C7     3 C6   C8   C2
CONECT      C2     3 C3   C7   N1
CONECT      N1     2 C1   C2
CONECT      C4     3 C5   C3   H8
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H7     1 C8
CONECT      H8     1 C4
END   
HET    4FS             19
HETNAM     4FS quinolin-3-amine
FORMUL      4FS    C9 H8 N2

RESIDUE   4FT     16
CONECT      C4     3 C5   N3   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      N3     2 C4   N2
CONECT      N2     2 N3   C1
CONECT      C1     3 C6   N2   H6
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C1
END   
HET    4FT             16
HETNAM     4FT phthalazine
FORMUL      4FT    C8 H6 N2

RESIDUE   4FU     24
CONECT      C7     3 O7   C8   O1
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C11  H9   HAI
CONECT      C11    4 C9   C12 H112 H111
CONECT      C12    4 C11  C13  HAG  H12
CONECT      C13    4 C12  C14  HAL  HAK
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    3 C14  OAB  O2
CONECT      OAB    1 C15
CONECT      O1     2 C7   H1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HAI    1 C9
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      HAG    1 C12
CONECT      H12    1 C12
CONECT      HAL    1 C13
CONECT      HAK    1 C13
CONECT      H14    1 C14
CONECT      O2     2 C15  H2
CONECT      H1     1 O1
CONECT      H2     1 O2
END   
HET    4FU             24
HETNAM     4FU (1R,2S)-cyclohexane-1,2-dicarboxylic acid
FORMUL      4FU    C8 H12 O4

RESIDUE   4FV     27
CONECT      C1     3 C    C2   N2
CONECT      C      3 C1   N1   N
CONECT      C2     3 C1   N3   O1
CONECT      C4     4 C5   C3   H6   H5
CONECT      C5     4 C4   C6   H8   H7
CONECT      C7     4 C3   C6   H11  H10
CONECT      C3     4 C4   C7   N3   H
CONECT      C6     4 C5   C7   O2   H1
CONECT      N2     2 C1   O
CONECT      N1     2 C    O
CONECT      N      3 C    H3   H2
CONECT      N3     3 C2   C3   H4
CONECT      O1     1 C2
CONECT      O      2 N2   N1
CONECT      O2     2 C6   H9
CONECT      H6     1 C4
CONECT      H5     1 C4
CONECT      H8     1 C5
CONECT      H7     1 C5
CONECT      H11    1 C7
CONECT      H10    1 C7
CONECT      H      1 C3
CONECT      H1     1 C6
CONECT      H3     1 N
CONECT      H2     1 N
CONECT      H4     1 N3
CONECT      H9     1 O2
END   
HET    4FV             27
HETNAM     4FV 4-amino-N-[(1R,3S)-3-hydroxycyclopentyl]-1,2,5-oxadiazo
HETNAM   2 4FV le-3-carboxamide
FORMUL      4FV    C8 H12 N4 O3

RESIDUE   4FW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  F
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      F      1 CE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    4FW             27
HETNAM     4FW 4-FLUOROTRYPTOPHANE
FORMUL      4FW    C11 H11 F1 N2 O2

RESIDUE   4FX     34
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C6   C4   H2
CONECT      C13    3 C12  C14  H3
CONECT      C7     3 C6   C8   H4
CONECT      C4     3 C5   C3   H5
CONECT      C12    3 C13  C11  H6
CONECT      C15    3 C14  N16  H7
CONECT      C14    3 C13  C15  C17
CONECT      C8     3 C7   C3   C9
CONECT      C3     3 C4   C8   O2
CONECT      C11    3 C12  N16  N10
CONECT      C17    3 C14  N18  O19
CONECT      C1     4 O2   H8   H9   H10
CONECT      C9     4 C8   N10  H11  H12
CONECT      N16    2 C15  C11
CONECT      N18    3 C17  H13  H14
CONECT      N10    3 C11  C9   H15
CONECT      O19    1 C17
CONECT      O2     2 C3   C1
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C7
CONECT      H5     1 C4
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N18
CONECT      H14    1 N18
CONECT      H15    1 N10
END   
HET    4FX             34
HETNAM     4FX 6-[(2-methoxybenzyl)amino]pyridine-3-carboxamide
FORMUL      4FX    C14 H15 N3 O2

RESIDUE   4FY     37
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C2     4 C1   O4  H21C H22C
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  C9
CONECT      C9     3 C12  N10  N8
CONECT      N10    2 C9   C11
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   C20  C11
CONECT      C20    3 C7   O22  O21
CONECT      O22    1 C20
CONECT      O21    2 C20  H21
CONECT      C11    3 N10  C7   C18
CONECT      C18    3 C11  O19  N3
CONECT      O19    1 C18
CONECT      N3     3 C18  C1   C5
CONECT      C1     4 C2   N3  H11C H12C
CONECT      C5     4 N3   C6  H51C H52C
CONECT      C6     4 C5   O4  H61C H62C
CONECT      O4     2 C2   C6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H8     1 N8
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4FY             37
HETNAM     4FY 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARB
HETNAM   2 4FY OXYLIC ACID
FORMUL      4FY    C15 H15 N3 O4

RESIDUE   4FZ     19
CONECT      O      1 C6
CONECT      C1     3 N1   C2   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C8
CONECT      N2     2 C1   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 O    C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    4FZ             19
HETSYN     4FZ 4-formylbenzimidamide
HETNAM     4FZ 4-formylbenzenecarboximidamide
FORMUL      4FZ    C8 H8 N2 O1

RESIDUE   4G0     38
CONECT      C4     3 C5   C3   H1
CONECT      C10    3 C9   C11  H2
CONECT      C5     3 C4   C6   H3
CONECT      C3     3 C4   C2   H4
CONECT      C9     3 C10  C8   H5
CONECT      C14    3 C6   C2   H6
CONECT      C12    3 C11  N2   H7
CONECT      C11    3 C10  C12  C13
CONECT      C6     3 C5   C14  C7
CONECT      C2     3 C3   C14  N
CONECT      C8     3 C9   N2   N1
CONECT      C13    3 C11  N3   O
CONECT      C      4 N    H8   H9   H10
CONECT      C1     4 N    H11  H12  H13
CONECT      C7     4 C6   N1   H14  H15
CONECT      N2     2 C12  C8
CONECT      N3     3 C13  H16  H17
CONECT      N1     3 C8   C7   H18
CONECT      N      3 C2   C    C1
CONECT      O      1 C13
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C14
CONECT      H7     1 C12
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H18    1 N1
END   
HET    4G0             38
HETNAM     4G0 6-{[3-(dimethylamino)benzyl]amino}pyridine-3-carboxamid
HETNAM   2 4G0 e
FORMUL      4G0    C15 H18 N4 O1

RESIDUE   4G1     51
CONECT      C3     3 C4   C2   H1
CONECT      C17    3 C16  C18  H2
CONECT      C4     3 C3   C5   H3
CONECT      C16    3 C17  C15  H4
CONECT      C2     3 C3   C1   H5
CONECT      C18    3 C17  C19  H6
CONECT      C6     3 C5   C1   H7
CONECT      C20    3 C21  O2   H8
CONECT      C21    3 C20  C15  C19
CONECT      C5     3 C4   C6   C7
CONECT      C15    3 C16  C21  C14
CONECT      C1     3 C2   C6   C
CONECT      C19    3 C18  C21  N2
CONECT      C7     3 C5   N    O
CONECT      C14    3 C15  N1   O1
CONECT      C11    4 C12  C10  H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C10    4 C11  C9   H13  H14
CONECT      C13    4 C12  C9   H15  H16
CONECT      C9     4 C10  C13  C8   N1
CONECT      C      4 C1   H17  H18  H19
CONECT      C8     4 C9   N    H20  H21
CONECT      N2     2 C19  O2
CONECT      N1     3 C14  C9   H22
CONECT      N      3 C7   C8   H23
CONECT      O      1 C7
CONECT      O1     1 C14
CONECT      O2     2 C20  N2
CONECT      H1     1 C3
CONECT      H2     1 C17
CONECT      H3     1 C4
CONECT      H4     1 C16
CONECT      H5     1 C2
CONECT      H6     1 C18
CONECT      H7     1 C6
CONECT      H8     1 C20
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 N1
CONECT      H23    1 N
END   
HET    4G1             51
HETNAM     4G1 N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-b
HETNAM   2 4G1 enzoxazole-4-carboxamide
FORMUL      4G1    C22 H23 N3 O3

RESIDUE   4G2     25
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C10
CONECT      O13    2 C12  H13
CONECT      C10    3 C12  C9   N11
CONECT      C9     3 C10  N8   C15
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   N11  C6
CONECT      N11    2 C10  C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      CL1    1 C2
CONECT      C15    4 C9  H151 H152 H153
CONECT      H13    1 O13
CONECT      H8     1 N8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    4G2             25
HETNAM     4G2 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC 
HETNAM   2 4G2 ACID
FORMUL      4G2    C11 H9 Cl1 N2 O2

RESIDUE   4G3     31
CONECT      C8     3 C7   C9   H1
CONECT      C2     3 C3   C1   H2
CONECT      C7     3 C8   C6   H3
CONECT      C9     3 C8   C10  H4
CONECT      C3     3 C2   C4   H5
CONECT      C11    3 C6   C10  H6
CONECT      C12    3 C1   N2   H7
CONECT      C1     3 C2   C12  C
CONECT      C6     3 C7   C11  C5
CONECT      C10    3 C9   C11  O1
CONECT      C4     3 C3   N2   N1
CONECT      C      3 C1   N    O
CONECT      C5     4 C6   N1   H8   H9
CONECT      N2     2 C12  C4
CONECT      N      3 C    H10  H11
CONECT      N1     3 C4   C5   H12
CONECT      O      1 C
CONECT      O1     2 C10  H13
CONECT      H1     1 C8
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 N1
CONECT      H13    1 O1
END   
HET    4G3             31
HETNAM     4G3 6-[(3-hydroxybenzyl)amino]pyridine-3-carboxamide
FORMUL      4G3    C13 H13 N3 O2

RESIDUE   4G4     38
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   H2
CONECT      C14    3 C13  C15  H3
CONECT      C8     3 C7   C9   H4
CONECT      C5     3 C6   C4   H5
CONECT      C13    3 C14  C12  H6
CONECT      C16    3 C15  N17  H7
CONECT      C15    3 C14  C16  C18
CONECT      C9     3 C8   C4   C10
CONECT      C4     3 C5   C9   N2
CONECT      C12    3 C13  N17  N11
CONECT      C18    3 C15  N19  O20
CONECT      C1     4 N2   H8   H9   H10
CONECT      C3     4 N2   H11  H12  H13
CONECT      C10    4 C9   N11  H14  H15
CONECT      N17    2 C16  C12
CONECT      N19    3 C18  H16  H17
CONECT      N11    3 C12  C10  H18
CONECT      N2     3 C4   C1   C3
CONECT      O20    1 C18
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C14
CONECT      H4     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N19
CONECT      H17    1 N19
CONECT      H18    1 N11
END   
HET    4G4             38
HETNAM     4G4 6-{[2-(dimethylamino)benzyl]amino}pyridine-3-carboxamid
HETNAM   2 4G4 e
FORMUL      4G4    C15 H18 N4 O1

RESIDUE   4G5     36
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C5
CONECT      C5     3 C9   N1   N4
CONECT      N1     2 C5   C2
CONECT      N4     3 C5   C3   H4
CONECT      C3     3 N4   C15  C2
CONECT      C15    3 C3   O17  O16
CONECT      O17    2 C15  H17
CONECT      O16    1 C15
CONECT      C2     3 N1   C3   C6
CONECT      C6     3 C2   O8   N7
CONECT      O8     1 C6
CONECT      N7     3 C6   C22  C18
CONECT      C22    4 N7  H221 H222 H223
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    3 C18  O21  N20
CONECT      O21    1 C19
CONECT      N20    3 C19 H201 H202
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 N4
CONECT      H17    1 O17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    4G5             36
HETNAM     4G5 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-i
HETNAM   2 4G5 midazole-5-carboxylic acid
FORMUL      4G5    C14 H14 N4 O4

RESIDUE   4G6     18
CONECT      CAA    4 CAF  HAC  HAB  HAA
CONECT      CAF    4 CAA  CAB  NAD  CAE
CONECT      CAB    4 CAF  HAF  HAD  HAE
CONECT      NAD    3 CAF  HAL  H1
CONECT      CAE    4 CAF  NAC  HAH  HAG
CONECT      NAC    3 CAE  HAI  H3
CONECT      HAC    1 CAA
CONECT      HAB    1 CAA
CONECT      HAA    1 CAA
CONECT      HAF    1 CAB
CONECT      HAD    1 CAB
CONECT      HAE    1 CAB
CONECT      HAL    1 NAD
CONECT      H1     1 NAD
CONECT      HAH    1 CAE
CONECT      HAG    1 CAE
CONECT      HAI    1 NAC
CONECT      H3     1 NAC
END   
HET    4G6             18
HETNAM     4G6 2-methylpropane-1,2-diamine
FORMUL      4G6    C4 H12 N2

RESIDUE   4G7     39
CONECT      C3     4 C4   N1   H1   H2
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C10  C1
CONECT      C11    3 C12  C10  H5
CONECT      C12    3 C4   C11  H6
CONECT      C19    3 O20  C21  N1
CONECT      O20    1 C19
CONECT      C21    3 C19  C30  C22
CONECT      C24    3 C22  C26  H7
CONECT      C30    3 C21  C28  O31
CONECT      C32    4 C33  O31  H8   H9
CONECT      C33    3 C32  O34  O35
CONECT      N1     3 C3   C19  H10
CONECT      C10    3 C6   C11  H11
CONECT      C22    3 C21  C24  H12
CONECT      C26    3 C24  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C30  C26  H13
CONECT      O31    2 C30  C32
CONECT      O34    2 C33  H14
CONECT      O35    1 C33
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C24
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H10    1 N1
CONECT      H11    1 C10
CONECT      H12    1 C22
CONECT      H13    1 C28
CONECT      H14    1 O34
CONECT      C1     3 C6   O1   O2
CONECT      O1     2 C1   H4
CONECT      O2     1 C1
CONECT      H4     1 O1
END   
HET    4G7             39
HETNAM     4G7 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)be
HETNAM   2 4G7 nzoic acid
FORMUL      4G7    C17 H14 F1 N1 O6

RESIDUE   4G8     45
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  C18
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C25  C15
CONECT      C25    4 N17  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      C15    3 N17  O16  C9
CONECT      O16    1 C15
CONECT      C9     3 C15  N8   C10
CONECT      N8     2 C9   C1
CONECT      C10    3 C9   C12  N11
CONECT      C12    3 C10  O14  O13
CONECT      O14    1 C12
CONECT      O13    2 C12  H13
CONECT      N11    3 C10  C1   H11
CONECT      C1     3 N8   N11  C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H11    1 N11
CONECT      H13    1 O13
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4G8             45
HETNAM     4G8 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOL
HETNAM   2 4G8 E-5-CARBOXYLIC ACID
FORMUL      4G8    C20 H17 N3 O5

RESIDUE   4G9     30
CONECT      CL2    1 C10
CONECT      C10    3 CL2  C3   C9
CONECT      C3     3 C10  S    C4
CONECT      S      4 C3   O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S    C2   C1
CONECT      C2     4 N1   H4   H5   H6
CONECT      C1     4 N1   H1   H3   H2
CONECT      C9     3 C10  C8   H12
CONECT      C8     3 C9   C5   H11
CONECT      C5     3 C8   C4   N2
CONECT      C4     3 C3   C5   H7
CONECT      N2     3 C5   C6   H8
CONECT      C6     3 N2   O3   C7
CONECT      O3     1 C6
CONECT      C7     4 C6   H9   H10  CL1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H12    1 C9
CONECT      H11    1 C8
CONECT      H7     1 C4
CONECT      H8     1 N2
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      CL1    1 C7
END   
HET    4G9             30
HETNAM     4G9 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetam
HETNAM   2 4G9 ide
FORMUL      4G9    C10 H12 Cl2 N2 O3 S1

RESIDUE   4GA     39
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    2 PAS HOAB
CONECT      OAC    2 PAT HOAC
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 PAS HOAE
CONECT      OAF    1 PAS
CONECT      OAG    2 PAT HOAG
CONECT      OAH    1 PAT
CONECT      CAI    3 CAJ  NAP  HAI
CONECT      CAJ    3 CAI  NAQ  HAJ
CONECT      CAK    3 NAP  NAQ  HAK
CONECT      CAL    4 CAA  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  NAP  HAN HANA
CONECT      CAO    4 NAQ  CAR  HAO HAOA
CONECT      NAP    3 CAI  CAK  CAN
CONECT      NAQ    3 CAJ  CAK  CAO
CONECT      CAR    4 OAD  CAO  PAS  PAT
CONECT      PAS    4 OAB  OAE  OAF  CAR
CONECT      PAT    4 OAC  OAG  OAH  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
xxCONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    4GA             39
HETNAM     4GA 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-
HETNAM   2 4GA 3-ium
FORMUL      4GA    C9 H19 N2 O7 P2 1+

RESIDUE   4GB     51
CONECT      O3     1 S2
CONECT      S2     4 O3   O2   N2   C7
CONECT      O2     1 S2
CONECT      N2     3 S2   C13  C8
CONECT      C13    4 N2   C12  H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     4 C10  C8   H9   H10
CONECT      C8     4 N2   C9   H11  H12
CONECT      C7     3 S2   C6   C14
CONECT      C6     3 C7   C5   H13
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O4   C5
CONECT      O4     2 C16  C17
CONECT      C17    4 O4   H16  H17  S1
CONECT      C5     3 C6   C16  N1
CONECT      N1     3 C5   C4   H19
CONECT      C4     3 N1   O1   C3
CONECT      O1     1 C4
CONECT      C3     4 C4   H20  H21  H22
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H19    1 N1
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      S1     2 C17  C2
CONECT      C2     4 S1   C18  H18  H23
CONECT      C18    4 C2   H24  H25  H26
CONECT      H18    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
END   
HET    4GB             51
HETNAM     4GB N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]ph
HETNAM   2 4GB enyl}acetamide
FORMUL      4GB    C17 H26 N2 O4 S2

RESIDUE   4GC     87
CONECT      C1A    4 C2A  O1Y  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1Y    2 C1A  H1Y
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C4D HOD4
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1Y    1 O1Y
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD4    1 O4D
CONECT     HOD6    1 O6D
CONECT      H1A    1 C1A
END   
HET    4GC             87
HETNAM     4GC Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->
HETNAM   2 4GC 4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
FORMUL      4GC    C24 H42 O21

RESIDUE   4GD     38
CONECT      N01    3 C02  C13  H1
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C08
CONECT      C05    3 C04  N06  H2
CONECT      N06    2 C05  N07
CONECT      N07    3 N06  C08  C12
CONECT      C08    3 C04  N07  N09
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 N07  C11  H5
CONECT      C13    3 N01  C14  N17
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  N16  C18
CONECT      N16    2 C15  N17
CONECT      N17    3 C13  N16  C19
CONECT      C18    4 C15  H7   H8   H9
CONECT      C19    3 N17  C20  C24
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C19  C23  H14
CONECT      H1     1 N01
CONECT      H2     1 C05
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    4GD             38
HETNAM     4GD N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyr
HETNAM   2 4GD imidine-3-carboxamide
FORMUL      4GD    C17 H14 N6 O1

RESIDUE   4GE     42
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C7     3 C4   N8   N11
CONECT      N8     3 C7   C9   H8
CONECT      N11    2 C7   C10
CONECT      C10    3 N11  C13  C9
CONECT      C13    3 C10  O15  O14
CONECT      O15    1 C13
CONECT      O14    2 C13  H14
CONECT      C9     3 N8   C10  C16
CONECT      C16    3 C9   O18  N17
CONECT      O18    1 C16
CONECT      N17    3 C16  C21  C19
CONECT      C21    4 N17 H211 H212 H213
CONECT      C19    4 N17  C20 H191 H192
CONECT      C20    3 C19  C22  C26
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 N8
CONECT      H14    1 O14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    4GE             42
HETNAM     4GE 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDA
HETNAM   2 4GE ZOLE-4-CARBOXYLIC ACID
FORMUL      4GE    C19 H16 Cl1 N3 O3

RESIDUE   4GF     66
CONECT      N01    3 C02  C13  H1
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C08
CONECT      C05    3 C04  N06  H2
CONECT      N06    2 C05  N07
CONECT      N07    3 N06  C08  C12
CONECT      C08    3 C04  N07  N09
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 N07  C11  H5
CONECT      C13    3 N01  C14  N17
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  N16  C18
CONECT      N16    2 C15  N17
CONECT      N17    3 C13  N16  C27
CONECT      C18    4 C15  C19  C23  H7
CONECT      C19    4 C18  C20  H8   H9
CONECT      C20    4 C19  N21  H10  H11
CONECT      N21    3 C20  C22  C24
CONECT      C22    4 N21  C23  H13  H14
CONECT      C23    4 C18  C22  H15  H16
CONECT      C24    4 N21  C25  C26  H17
CONECT      C25    4 C24  H18  H19  H20
CONECT      C26    4 C24  H21  H22  H23
CONECT      C27    3 N17  C28  C32
CONECT      C28    3 C27  C29  F33
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  C32  H25
CONECT      C32    3 C27  C31  H26
CONECT      F33    1 C28
CONECT      C34    4 C30  C35  C36  H27
CONECT      C35    4 C34  C36  H28  H29
CONECT      C36    4 C34  C35  H30  H31
CONECT      H1     1 N01
CONECT      H2     1 C05
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
END   
HET    4GF             66
HETNAM     4GF N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)p
HETNAM   2 4GF iperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidin
HETNAM   3 4GF e-3-carboxamide
FORMUL      4GF    C27 H30 F1 N7 O1

RESIDUE   4GG     39
CONECT      O      1 C12
CONECT      C12    3 O    C13  N1
CONECT      C13    4 C12  H1   H2   S1
CONECT      N1     3 C12  C1   C2
CONECT      C1     4 N1   H4   H5   H6
CONECT      C2     4 N1   C3   H7   H8
CONECT      C3     3 C2   C11  C4
CONECT      C11    3 C3   N3   H9
CONECT      N3     3 C11  N2   C5
CONECT      N2     2 N3   C4
CONECT      C4     3 C3   N2   H10
CONECT      C5     3 N3   C10  C6
CONECT      C10    3 C5   C9   H11
CONECT      C9     3 C10  C8   H12
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C8   C6   H14
CONECT      C6     3 C5   C7   H15
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C11
CONECT      H10    1 C4
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      S1     2 C13  C15
CONECT      C15    4 S1   C16  H3   H16
CONECT      C16    4 C15  H17  H18  H19
CONECT      H3     1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
END   
HET    4GG             39
HETNAM     4GG 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl
HETNAM   2 4GG )methyl]acetamide
FORMUL      4GG    C15 H19 N3 O1 S1

RESIDUE   4GH    157
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  C5M H4AA H4AB
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT     H4AA    1 C4A
CONECT     H4AB    1 C4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    4GH            157
HETNAM     4GH N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-
HETNAM   2 4GH 3-hydroxyoctadecan-2-yl}hexacosanamide
FORMUL      4GH    C50 H99 N1 O7

RESIDUE   4GI     53
CONECT      C      3 C1   C5   H1
CONECT      N      3 S    C6   C10
CONECT      O      1 S
CONECT      S      4 N    O    O1   C4
CONECT      C1     3 C    C2   H2
CONECT      O1     1 S
CONECT      C2     3 C1   C3   N1
CONECT      O2     1 C11
CONECT      C3     3 C2   C4   H4
CONECT      O3     2 C11  C12
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C    C4   H5
CONECT      C6     4 N    C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 N    C9   C11  H14
CONECT      C11    3 O2   O3   C10
CONECT      C12    4 O3   C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C13  H19  H20  C15
CONECT      H1     1 C
CONECT      H2     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  N19  H23
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H25
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H25    1 C20
CONECT      N1     3 C2   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
END   
HET    4GI             53
HETNAM     4GI 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]
HETNAM   2 4GI piperidine-2-carboxylate
FORMUL      4GI    C20 H23 N3 O6 S1

RESIDUE   4GJ     24
CONECT      N5     2 C4   C6
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N5   C3   H4
CONECT      C6     3 N5   C1   H6
CONECT      S2     2 C2   SG
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 S2   CB
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4GJ             24
HETNAM     4GJ 3-(pyridin-4-yldisulfanyl)-L-alanine
FORMUL      4GJ    C8 H10 N2 O2 S2

RESIDUE   4GK     46
CONECT      CAC    4 NAZ  H1   H2   H3
CONECT      NAZ    3 CAC  CAW  CAT
CONECT      CAW    3 NAZ  CAH  CAX
CONECT      CAH    3 CAW  CAG  H4
CONECT      CAG    3 CAH  CAU  H5
CONECT      CAU    3 CAG  NAM  CAV
CONECT      NAM    2 CAU  CAE
CONECT      CAE    3 NAM  CAD  H6
CONECT      CAD    3 CAE  CAF  H7
CONECT      CAF    3 CAD  CAV  H8
CONECT      CAV    3 CAU  CAF  CAX
CONECT      CAX    3 CAW  CAV  NAO
CONECT      NAO    2 CAX  CAT
CONECT      CAT    3 NAZ  NAO  CAK
CONECT      CAK    4 CAT  CAJ  H9   H10
CONECT      CAJ    4 CAK  CAS  H11  H12
CONECT      CAS    3 CAJ  NAN  NAP
CONECT      NAN    2 CAS  CAY
CONECT      NAP    2 CAS  NBA
CONECT      NBA    3 NAP  CAQ  CAY
CONECT      CAQ    3 NBA  CAA  CAI
CONECT      CAA    4 CAQ  H13  H14  H15
CONECT      CAY    3 NAN  NBA  CAR
CONECT      CAR    3 CAY  CAB  NAL
CONECT      CAB    4 CAR  H16  H17  H18
CONECT      NAL    2 CAR  CAI
CONECT      CAI    3 CAQ  NAL  H19
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAI
END   
HET    4GK             46
HETNAM     4GK 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)et
HETNAM   2 4GK hyl]-3-methyl-3H-imidazo[4,5-f]quinoline
FORMUL      4GK    C20 H19 N7

RESIDUE   4GL     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    4GL             24
HETSYN     4GL alpha-D-gulose; D-gulose; gulose
HETNAM     4GL alpha-D-gulopyranose
FORMUL      4GL    C6 H12 O6

RESIDUE   4GM     31
CONECT      C8     3 C9   C7   H1
CONECT      C9     3 C8   C10  H2
CONECT      C2     3 C3   C1   H3
CONECT      C7     3 C8   C6   H4
CONECT      C10    3 C9   C11  H5
CONECT      C3     3 C2   C4   H6
CONECT      C12    3 C1   N2   H7
CONECT      C1     3 C2   C12  C
CONECT      C6     3 C7   C11  C5
CONECT      C11    3 C10  C6   O1
CONECT      C4     3 C3   N2   N1
CONECT      C      3 C1   N    O
CONECT      C5     4 C6   N1   H8   H9
CONECT      N2     2 C12  C4
CONECT      N      3 C    H10  H11
CONECT      N1     3 C4   C5   H12
CONECT      O      1 C
CONECT      O1     2 C11  H13
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C12
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 N1
CONECT      H13    1 O1
END   
HET    4GM             31
HETNAM     4GM 6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide
FORMUL      4GM    C13 H13 N3 O2

RESIDUE   4GN     33
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C1   N2   H3
CONECT      C1     3 C2   C11  C
CONECT      C4     3 C3   N2   N1
CONECT      C      3 C1   N    O
CONECT      C5     4 N1   C6   H4   H5
CONECT      N2     2 C11  C4
CONECT      N      3 C    H6   H7
CONECT      N1     3 C4   C5   H8
CONECT      O      1 C
CONECT      C8     4 C9   C7   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C7     4 C8   C6   H13  H14
CONECT      C10    4 C9   C6   H15  H16
CONECT      C6     4 C5   C7   C10  H17
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H8     1 N1
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C6
END   
HET    4GN             33
HETNAM     4GN 6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide
FORMUL      4GN    C12 H17 N3 O1

RESIDUE   4GO     30
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C10    3 C1   N2   H3
CONECT      C1     3 C2   C10  C
CONECT      C4     3 C3   N2   N1
CONECT      C      3 C1   N    O
CONECT      N2     2 C10  C4
CONECT      N      3 C    H4   H5
CONECT      N1     3 C4   C5   H6
CONECT      O      1 C
CONECT      C7     4 C8   C6   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C6     4 C7   C5   H11  H12
CONECT      C9     4 C8   C5   H13  H14
CONECT      C5     4 N1   C6   C9   H15
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C10
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C5
END   
HET    4GO             30
HETNAM     4GO 6-(cyclopentylamino)pyridine-3-carboxamide
FORMUL      4GO    C11 H15 N3 O1

RESIDUE   4GP     30
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C8   O7
CONECT      C8     3 C7   O8   O9
CONECT      O7     1 C7
CONECT      O8     2 C8   HO8
CONECT      O9     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HO8    1 O8
END   
HET    4GP             30
HETSYN     4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID; N-(carboxycarbony
HETSYN   2 4GP l)-beta-D-glucosylamine; N-(carboxycarbonyl)-D-glucosyl
HETSYN   3 4GP amine; N-(carboxycarbonyl)-glucosylamine
HETNAM     4GP N-(carboxycarbonyl)-beta-D-glucopyranosylamine
FORMUL      4GP    C8 H13 N1 O8

RESIDUE   4GQ     77
CONECT      C4     3 C1   C9   H1
CONECT      C5     3 C3   C11  H2
CONECT      C6     3 C7   C12  H3
CONECT      C7     3 C6   C22  C3
CONECT      C8     3 C10  C2   C29
CONECT      C10    3 C8   C9   O36
CONECT      C13    3 C15  N30  O34
CONECT      C15    4 C13  O36  H4   H5
CONECT      C17    4 C16  C19  H6   H7
CONECT      C20    4 C21  C18  H8   H9
CONECT      C21    4 C20  C19  N33  H10
CONECT      C22    4 C7   C24  H11  H12
CONECT      C24    4 C22  N31  H13  H14
CONECT      C26    4 C27  N32  H15  H16
CONECT      C28    4 C29  N32  H17  H18
CONECT      C1     3 C4   C2   H19
CONECT      C2     3 C8   C1   H20
CONECT      C3     3 C5   C7   H21
CONECT      C9     3 C4   C10  N30
CONECT      C11    3 C5   C12  CL1
CONECT      C12    3 C6   C11  CL2
CONECT      C14    3 C23  N33  O35
CONECT      C16    4 C17  C18  H22  H23
CONECT      C18    4 C20  C16  H24  H25
CONECT      C19    4 C17  C21  H26  H27
CONECT      C23    4 C14  C25  H28  H29
CONECT      C25    4 C23  N31  H30  H31
CONECT      C27    4 C26  N33  H32  H33
CONECT      C29    4 C8   C28  O37  H34
CONECT      N30    3 C13  C9   H35
CONECT      N31    3 C24  C25  H36
CONECT      N32    3 C26  C28  H38
CONECT      N33    3 C21  C14  C27
CONECT      O34    1 C13
CONECT      O35    1 C14
CONECT      O36    2 C10  C15
CONECT      O37    2 C29  H40
CONECT      CL1    1 C11
CONECT      CL2    1 C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C29
CONECT      H35    1 N30
CONECT      H36    1 N31
CONECT      H38    1 N32
CONECT      H40    1 O37
END   
HET    4GQ             77
HETNAM     4GQ N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[
HETNAM   2 4GQ (2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8
HETNAM   3 4GQ -yl)ethyl]amino}ethyl)-beta-alaninamide
FORMUL      4GQ    C29 H38 Cl2 N4 O4

RESIDUE   4GR     66
CONECT      C13    3 C15  N12  O14
CONECT      C18    3 C17  C19  N23
CONECT      C17    3 C18  C16  C22
CONECT      C16    3 C17  C15  H49
CONECT      C15    3 C13  C16  H48
CONECT      C19    3 C18  C20  H50
CONECT      C20    3 C19  C21  H51
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C17  C21  H52
CONECT      C24    3 C11  C25  H53
CONECT      C11    3 C24  C10  C28
CONECT      C34    3 N23  N35  H62
CONECT      C27    3 C26  C28  H56
CONECT      C33    3 C8   C32  H61
CONECT      CL1    1 C21
CONECT      CL2    1 C5
CONECT      C3     3 N4   N7   C9
CONECT      N4     2 C3   C5
CONECT      C5     3 CL2  N4   C6
CONECT      C6     3 C5   N7   C8
CONECT      N7     3 C3   C6   H43
CONECT      C8     3 C33  C6   C29
CONECT      C9     4 C3   C10  N12  H44
CONECT      C10    4 C11  C9   H45  H46
CONECT      N12    3 C13  C9   H47
CONECT      O14    1 C13
CONECT      N23    3 C18  C34  N37
CONECT      C25    3 C24  C26  H54
CONECT      C26    3 C27  C25  H55
CONECT      C28    3 C11  C27  H57
CONECT      C29    3 C8   C30  H58
CONECT      C30    3 C29  C31  H59
CONECT      C31    3 C30  C32  N38
CONECT      C32    3 C33  C31  H60
CONECT      N35    2 C34  N36
CONECT      N36    2 N35  N37
CONECT      N37    2 N23  N36
CONECT      N38    3 C31  C39  H63
CONECT      C39    3 N38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  C42
CONECT      C42    4 O41  H64  H66  H65
CONECT      H49    1 C16
CONECT      H48    1 C15
CONECT      H50    1 C19
CONECT      H51    1 C20
CONECT      H52    1 C22
CONECT      H53    1 C24
CONECT      H62    1 C34
CONECT      H56    1 C27
CONECT      H61    1 C33
CONECT      H43    1 N7
CONECT      H44    1 C9
CONECT      H45    1 C10
CONECT      H46    1 C10
CONECT      H47    1 N12
CONECT      H54    1 C25
CONECT      H55    1 C26
CONECT      H57    1 C28
CONECT      H58    1 C29
CONECT      H59    1 C30
CONECT      H60    1 C32
CONECT      H63    1 N38
CONECT      H64    1 C42
CONECT      H66    1 C42
CONECT      H65    1 C42
END   
HET    4GR             66
HETNAM     4GR methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-
HETNAM   2 4GR tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]
HETNAM   3 4GR -1H-imidazol-5-yl}phenyl)carbamate
FORMUL      4GR    C29 H24 Cl2 N8 O3

RESIDUE   4GS     28
CONECT      C1     3 C    C2   N2
CONECT      C      3 C1   N1   N
CONECT      C2     3 C1   N3   O1
CONECT      C7     4 C6   C3   H1   H2
CONECT      C4     4 C5   C3   H3   H4
CONECT      C6     4 C7   N4   H5   H6
CONECT      C5     4 C4   N4   H7   H8
CONECT      C3     4 C7   C4   N3   H9
CONECT      N2     2 C1   O
CONECT      N1     2 C    O
CONECT      N4     3 C6   C5   H10
CONECT      N      3 C    H12  H13
CONECT      N3     3 C2   C3   H14
CONECT      O1     1 C2
CONECT      O      2 N2   N1
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C3
CONECT      H10    1 N4
CONECT      H12    1 N
CONECT      H13    1 N
CONECT      H14    1 N3
END   
HET    4GS             28
HETNAM     4GS 4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxami
HETNAM   2 4GS de
FORMUL      4GS    C8 H13 N5 O2

RESIDUE   4GT     31
CONECT      C5     3 C4   N6   H1
CONECT      C4     3 C5   C15  C2
CONECT      C15    3 C4   N14  N16
CONECT      C7     3 N6   N14  N8
CONECT      C2     3 C4   N1   O3
CONECT      C11    4 C12  C10  H2   H3
CONECT      C12    4 C11  C13  H4   H5
CONECT      C10    4 C11  C9   H6   H7
CONECT      C13    4 C12  C9   H8   H9
CONECT      C9     4 C10  C13  N8   H10
CONECT      N6     2 C5   C7
CONECT      N14    2 C15  C7
CONECT      N16    3 C15  H11  H12
CONECT      N1     3 C2   H13  H14
CONECT      N8     3 C7   C9   H15
CONECT      O3     1 C2
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C9
CONECT      H11    1 N16
CONECT      H12    1 N16
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H15    1 N8
END   
HET    4GT             31
HETNAM     4GT 4-amino-2-(cyclopentylamino)pyrimidine-5-carboxamide
FORMUL      4GT    C10 H15 N5 O1

RESIDUE   4GU     25
CONECT      C1     3 C2   N4   N6
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   N7   N8
CONECT      N4     3 C1   C9   HN4
CONECT      N5     2 N8   C11
CONECT      N6     2 C1   C10
CONECT      N7     2 C3   C10
CONECT      N8     3 C3   N5   HN8
CONECT      C9     3 N4   C12  C14
CONECT      C10    3 N6   N7   H10
CONECT      C11    3 C2   N5   H11
CONECT      C12    3 C9   F13  C15
CONECT      F13    1 C12
CONECT      C14    3 C9   C16  H14
CONECT      C15    3 C12  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      HN4    1 N4
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    4GU             25
HETNAM     4GU N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      4GU    C11 H8 F1 N5

RESIDUE   4GW     48
CONECT      CBD    3 OAD  CBE  H1
CONECT      OAD    1 CBD
CONECT      CBE    3 CBD  SBB  CAP
CONECT      SBB    2 CBE  CBF
CONECT      CAP    3 CBE  CAQ  H4
CONECT      CAQ    3 CAP  CBF  H5
CONECT      CBF    3 SBB  CAQ  CBG
CONECT      CBG    3 CBF  CAR  CBH
CONECT      CAR    3 CBG  NBS  H7
CONECT      CBH    3 CBG  OAE  NAV
CONECT      OAE    1 CBH
CONECT      NAV    3 CBH  CBI  H8
CONECT      CBI    3 NAV  OAF  NBS
CONECT      OAF    1 CBI
CONECT      NBS    3 CAR  CBI  C1'
CONECT      C1'    4 NBS  O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      C4'    4 O4'  C3'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PBT
CONECT      PBT    4 O5'  OAN  OAG  OBA
CONECT      OAN    1 PBT
CONECT      OAG    2 PBT  H17
CONECT      OBA    2 PBT  PBU
CONECT      PBU    4 OBA  OAO  OAH  O1
CONECT      OAO    2 PBU  H18
CONECT      OAH    2 PBU  H19
CONECT      O1     1 PBU
CONECT      H1     1 CBD
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 NAV
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 OAG
xxCONECT      H18    1 OAO
xxCONECT      H19    1 OAH
END   
HET    4GW             48
HETNAM     4GW 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphos
HETNAM   2 4GW phate)
FORMUL      4GW    C14 H16 N2 O13 P2 S1

RESIDUE   4GX     37
CONECT      N1     2 C    O
CONECT      N3     3 C2   C12  C3
CONECT      C4     4 C3   N4   H1   H2
CONECT      C5     4 C6   N4   H3   H4
CONECT      C6     3 C5   C7   N5
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C9   N5   H7
CONECT      C9     3 C8   C10  H8
CONECT      C1     3 C    C2   N2
CONECT      C      3 N1   C1   N
CONECT      C2     3 N3   C1   O1
CONECT      C12    4 N3   C11  H9   H10
CONECT      C3     4 N3   C4   H11  H12
CONECT      C11    4 C12  N4   H13  H14
CONECT      N5     2 C6   C10
CONECT      N2     2 C1   O
CONECT      N4     3 C4   C5   C11
CONECT      N      3 C    H16  H17
CONECT      O1     1 C2
CONECT      O      2 N1   N2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H16    1 N
CONECT      H17    1 N
END   
HET    4GX             37
HETNAM     4GX (4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)pi
HETNAM   2 4GX perazin-1-yl]methanone
FORMUL      4GX    C13 H16 N6 O2

RESIDUE   4GY     32
CONECT      N1     3 C2   H1   H2
CONECT      N3     2 C2   O4
CONECT      C6     3 C7   C2   N5
CONECT      C7     3 C6   O8   N9
CONECT      C10    4 N9   C11  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C2     3 N1   N3   C6
CONECT      O4     2 N3   N5
CONECT      N5     2 C6   O4
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H9
CONECT      C11    4 C10  C12  C16  H10
CONECT      C12    4 C13  C11  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    4 C15  C11  H15  H16
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 N9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
END   
HET    4GY             32
HETNAM     4GY 4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxa
HETNAM   2 4GY mide
FORMUL      4GY    C10 H16 N4 O2

RESIDUE   4GZ     59
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C18    3 C17  C19  H3
CONECT      C3     3 C4   C2   H4
CONECT      C17    3 C18  C16  H5
CONECT      C7     3 C6   C2   H6
CONECT      C20    3 C19  N21  H7
CONECT      C6     3 C5   C7   C8
CONECT      C19    3 C18  C20  C22
CONECT      C2     3 C3   C7   C1
CONECT      C16    3 C17  N21  N15
CONECT      C8     3 C6   N10  O9
CONECT      C22    3 C19  N23  O24
CONECT      C27    4 C26  C28  H8   H9
CONECT      C26    4 C27  C25  H10  H11
CONECT      C28    4 C27  C29  H12  H13
CONECT      C25    4 C26  C13  H14  H15
CONECT      C29    4 C28  C13  H16  H17
CONECT      C13    4 C25  C29  C12  C14
CONECT      C1     4 C2   H18  H19  H20
CONECT      C12    4 C13  C11  H21  H22
CONECT      C14    4 C13  N15  H23  H24
CONECT      C11    4 C12  N10  H25  H26
CONECT      N21    2 C20  C16
CONECT      N23    3 C22  H27  H28
CONECT      N15    3 C16  C14  H29
CONECT      N10    3 C8   C11  H30
CONECT      O9     1 C8
CONECT      O24    1 C22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C18
CONECT      H4     1 C3
CONECT      H5     1 C17
CONECT      H6     1 C7
CONECT      H7     1 C20
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 N23
CONECT      H28    1 N23
CONECT      H29    1 N15
CONECT      H30    1 N10
END   
HET    4GZ             59
HETNAM     4GZ 6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)meth
HETNAM   2 4GZ yl]amino}pyridine-3-carboxamide
FORMUL      4GZ    C23 H30 N4 O2

RESIDUE   4H0     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      C5     4 C    O4   H5   H8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      H2     1 N
CONECT      O4     2 C5   C6
CONECT      H5     1 C5
CONECT      H8     1 C5
CONECT      C6     3 O4   C7   C11
CONECT      C7     3 C6   C8   F1
CONECT      C8     3 C7   C9   F2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  F3
CONECT      C11    3 C6   C10  F4
CONECT      F1     1 C7
CONECT      F2     1 C8
CONECT      H9     1 C9
CONECT      F3     1 C10
CONECT      F4     1 C11
END   
HET    4H0             29
HETNAM     4H0 (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentan
HETNAM   2 4H0 oic acid
FORMUL      4H0    C11 H9 F4 N1 O4

RESIDUE   4H1     41
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  C10  H2
CONECT      C14    3 C13  N15  H3
CONECT      C13    3 C12  C14  C16
CONECT      C10    3 C11  N15  N9
CONECT      C16    3 C13  N17  O18
CONECT      C5     4 C4   C6   H4   H5
CONECT      C4     4 C5   C3   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C19    4 C3   C7   H10  H11
CONECT      C3     4 C4   C19  C2   H12
CONECT      C7     4 C6   C19  C8   H13
CONECT      C2     4 C3   N1   H14  H15
CONECT      C8     4 C7   N9   H16  H17
CONECT      N15    2 C14  C10
CONECT      N17    3 C16  H18  H19
CONECT      N1     3 C2   H20  H21
CONECT      N9     3 C10  C8   H23
CONECT      O18    1 C16
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C3
CONECT      H13    1 C7
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 N17
CONECT      H19    1 N17
CONECT      H20    1 N1
CONECT      H21    1 N1
CONECT      H23    1 N9
END   
HET    4H1             41
HETNAM     4H1 6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyr
HETNAM   2 4H1 idine-3-carboxamide
FORMUL      4H1    C14 H22 N4 O1

RESIDUE   4H2     15
CONECT      C6     4 C3   H1   H2   H3
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   S1   N1
CONECT      S1     1 C1
CONECT      N1     3 C1   C5   H5
CONECT      C5     3 N1   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H5     1 N1
END   
HET    4H2             15
HETNAM     4H2 4-methylpyridine-2(1H)-thione
FORMUL      4H2    C6 H7 N1 S1

RESIDUE   4H3     35
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   C7   H2
CONECT      C18    3 C4   N17  H3
CONECT      C4     3 C5   C18  C2
CONECT      C7     3 C6   N17  N8
CONECT      C2     3 C4   N1   O3
CONECT      C16    4 C13  C9   H4   H5
CONECT      C10    4 C9   C11  H6   H7
CONECT      C13    4 C16  C11  C14  H8
CONECT      C9     4 C16  C10  N8   H9
CONECT      C11    4 C10  C13  O12  H10
CONECT      C14    4 C13  O15  H11  H12
CONECT      N17    2 C18  C7
CONECT      N1     3 C2   H13  H14
CONECT      N8     3 C7   C9   H15
CONECT      O3     1 C2
CONECT      O12    2 C11  H16
CONECT      O15    2 C14  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C18
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H15    1 N8
CONECT      H16    1 O12
CONECT      H17    1 O15
END   
HET    4H3             35
HETNAM     4H3 6-{[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]a
HETNAM   2 4H3 mino}pyridine-3-carboxamide
FORMUL      4H3    C12 H17 N3 O3

RESIDUE   4H4     35
CONECT      C14    3 C15  C13  H1
CONECT      C18    3 C17  C13  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C18  C16  H4
CONECT      C13    3 C14  C18  C12
CONECT      C16    3 C15  C17  S19
CONECT      C6     3 C2   C7   N5
CONECT      C2     3 C6   N3   N1
CONECT      C7     3 C6   N9   O8
CONECT      C11    4 C12  C10  H5   H6
CONECT      C12    4 C13  C11  C10  H7
CONECT      C10    4 C11  C12  N9   H8
CONECT      N5     2 C6   O4
CONECT      N3     2 C2   O4
CONECT      N1     3 C2   H9   H10
CONECT      N20    3 S19  H11  H12
CONECT      N9     3 C7   C10  H13
CONECT      O8     1 C7
CONECT      O21    1 S19
CONECT      O22    1 S19
CONECT      O4     2 N5   N3
CONECT      S19    4 C16  N20  O21  O22
CONECT      H1     1 C14
CONECT      H2     1 C18
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C10
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 N20
CONECT      H12    1 N20
CONECT      H13    1 N9
END   
HET    4H4             35
HETNAM     4H4 4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,
HETNAM   2 4H4 2,5-oxadiazole-3-carboxamide
FORMUL      4H4    C12 H13 N5 O4 S1

RESIDUE   4H5     29
CONECT      C4     3 C5   C12  C3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H1
CONECT      N1     3 C9   C10  C12
CONECT      C7     3 C6   N    H2
CONECT      C8     3 C9   CL   N
CONECT      N2     1 C11
CONECT      C9     3 C5   N1   C8
CONECT      C10    4 N1   C11  H3   H4
CONECT      C11    2 N2   C10
CONECT      C12    3 C4   N1   C13
CONECT      C13    3 C12  C1   H5
CONECT      CL     1 C8
CONECT      C1     3 C13  O    C2
CONECT      O      2 C1   C
CONECT      C      4 O    H6   H7   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      N      2 C7   C8
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C2
CONECT      H10    1 C3
END   
HET    4H5             29
HETNAM     4H5 (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile
FORMUL      4H5    C14 H10 Cl1 N3 O1

RESIDUE   4H6     43
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C5     3 C6   C4   H3
CONECT      C11    3 C12  C10  H4
CONECT      C14    3 C13  C15  H5
CONECT      C6     3 C5   C7   H6
CONECT      C23    3 C4   N22  H7
CONECT      C4     3 C5   C23  C2
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C14  C10  N16
CONECT      C7     3 C6   N22  N8
CONECT      C2     3 C4   N1   O3
CONECT      C17    4 C18  N16  H8   H9
CONECT      C21    4 C20  N16  H10  H11
CONECT      C18    4 C17  O19  H12  H13
CONECT      C20    4 C21  O19  H14  H15
CONECT      C9     4 C10  N8   H16  H17
CONECT      N22    2 C23  C7
CONECT      N16    3 C15  C17  C21
CONECT      N1     3 C2   H18  H19
CONECT      N8     3 C7   C9   H20
CONECT      O3     1 C2
CONECT      O19    2 C18  C20
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C5
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C6
CONECT      H7     1 C23
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 N1
CONECT      H19    1 N1
CONECT      H20    1 N8
END   
HET    4H6             43
HETNAM     4H6 6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxami
HETNAM   2 4H6 de
FORMUL      4H6    C17 H20 N4 O2

RESIDUE   4H7     47
CONECT      C8     3 C7   C9   H13
CONECT      C7     3 C8   C6   H12
CONECT      C14    3 C13  C15  H19
CONECT      C9     3 C8   C10  H14
CONECT      C6     3 C7   C5   H11
CONECT      C13    3 C14  C12  H18
CONECT      C16    3 C15  N3   H20
CONECT      C15    3 C14  C16  C17
CONECT      C10    3 C9   C5   C11
CONECT      C5     3 C6   C10  N1
CONECT      C12    3 C13  N3   N2
CONECT      C17    3 C15  N4   O
CONECT      C2     4 C1   N1   H6   H5
CONECT      C3     4 C4   N1   H8   H7
CONECT      C1     4 C2   N    H4   H3
CONECT      C4     4 C3   N    H10  H9
CONECT      C      4 N    H1   H    H2
CONECT      C11    4 C10  N2   H15  H16
CONECT      N3     2 C16  C12
CONECT      N1     3 C5   C2   C3
CONECT      N      3 C1   C4   C
CONECT      N4     3 C17  H21  H22
CONECT      N2     3 C12  C11  H17
CONECT      O      1 C17
CONECT      H13    1 C8
CONECT      H12    1 C7
CONECT      H19    1 C14
CONECT      H14    1 C9
CONECT      H11    1 C6
CONECT      H18    1 C13
CONECT      H20    1 C16
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H8     1 C3
CONECT      H7     1 C3
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H10    1 C4
CONECT      H9     1 C4
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H21    1 N4
CONECT      H22    1 N4
CONECT      H17    1 N2
END   
HET    4H7             47
HETNAM     4H7 6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-c
HETNAM   2 4H7 arboxamide
FORMUL      4H7    C18 H23 N5 O1

RESIDUE   4H8     33
CONECT      C4     4 C2   H1   H2   H3
CONECT      C5     4 C2   N6   H4   H5
CONECT      C7     3 N8   N16  N6
CONECT      C10    3 C9   C14  C11
CONECT      N12    3 C11  H6   H7
CONECT      C9     3 C10  N8   H8
CONECT      C14    3 C10  N16  N15
CONECT      C11    3 C10  N12  O13
CONECT      C1     4 C2   H9   H10  H11
CONECT      C3     4 C2   H12  H13  H14
CONECT      C2     4 C4   C5   C1   C3
CONECT      N8     2 C7   C9
CONECT      N16    2 C7   C14
CONECT      N15    3 C14  H15  H16
CONECT      N6     3 C5   C7   H17
CONECT      O13    1 C11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N12
CONECT      H7     1 N12
CONECT      H8     1 C9
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N15
CONECT      H16    1 N15
CONECT      H17    1 N6
END   
HET    4H8             33
HETNAM     4H8 4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carbo
HETNAM   2 4H8 xamide
FORMUL      4H8    C10 H17 N5 O1

RESIDUE   4H9     26
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C3   H4
CONECT      N12    2 C13  N11
CONECT      C13    3 N12  N14  H5
CONECT      C15    3 N14  N11  N16
CONECT      C3     3 C4   C8   O2
CONECT      C9     3 C6   N11  O10
CONECT      C1     4 O2   H6   H7   H8
CONECT      N14    2 C13  C15
CONECT      N11    3 N12  C15  C9
CONECT      N16    3 C15  H10  H9
CONECT      O10    1 C9
CONECT      O2     2 C3   C1
CONECT      H3     1 C4
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H10    1 N16
CONECT      H9     1 N16
END   
HET    4H9             26
HETNAM     4H9 (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methano
HETNAM   2 4H9 ne
FORMUL      4H9    C10 H10 N4 O2

RESIDUE   4HA     18
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      HA     1 OA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
END   
HET    4HA             18
HETNAM     4HA 4-HYDROXYBUTAN-1-AMINIUM
FORMUL      4HA    C4 H12 N1 O1 1+

RESIDUE   4HB     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  OA4  CA5
CONECT      OA4    2 CA4  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  OAM
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      OAM    2 CB4  HAM
CONECT      HA2    1 CA2
CONECT      HA6    1 CA6
CONECT      HA3    1 CA3
CONECT      HA4    1 OA4
CONECT      HA5    1 CA5
CONECT      HB2    1 CB2
CONECT      HB6    1 CB6
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HAM    1 OAM
END   
HET    4HB             24
HETNAM     4HB 4,4'-DIHYDROXYBIPHENYL
FORMUL      4HB    C12 H10 O2

RESIDUE   4HC     18
CONECT      CA     3 CA2  CA6  HA
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HA6
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HA6    1 OA6
END   
HET    4HC             18
HETSYN     4HC 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN
HETNAM     4HC 4-HYDROXY-2H-CHROMEN-2-ONE
FORMUL      4HC    C9 H6 O3

RESIDUE   4HD     57
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5   O3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      O3     2 C4   H3
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 O3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    4HD             57
HETNAM     4HD (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16
HETNAM   2 4HD ,19-hexaenoic acid
FORMUL      4HD    C22 H32 O3

RESIDUE   4HE     86
CONECT      O2D    1 CGD
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    2 CGD  H1
CONECT      CBD    4 CGD  CAD  H2   H3
CONECT      CAD    4 CBD  C3D  H4   H5
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H6   H7   H8
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  H9
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  H10
CONECT      NB     3 FE   C4B  C1B
CONECT      C4B    3 NB   C3B  CHC
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  H11
CONECT      CBB    3 CAB  H12  H13
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B  H14  H15  H16
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  C4A  H17
CONECT      NC     3 FE   C4C  C1C
CONECT      C4C    3 CHD  NC   C3C
CONECT      C3C    3 C4C  CAC  C2C
CONECT      CAC    3 C3C  CBC  H18
CONECT      CBC    3 CAC  H19  H20
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C  H21  H22  H23
CONECT      C1C    3 NC   C2C  CHC
CONECT      CHC    3 C4B  C1C  H24
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A  H25  H26  H27
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA  H28  H29
CONECT      CBA    4 CAA  CGA  H30  H31
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H32
CONECT      O2A    1 CGA
CONECT      C1     3 FE   C2   C6
CONECT      C2     3 C1   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H35
CONECT      C6     3 C1   C5   H36
CONECT      CL1    1 C4
CONECT      H1     1 O1D
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CMD
CONECT      H7     1 CMD
CONECT      H8     1 CMD
CONECT      H9     1 CHA
CONECT      H10    1 CHD
CONECT      H11    1 CAB
CONECT      H12    1 CBB
CONECT      H13    1 CBB
CONECT      H14    1 CMB
CONECT      H15    1 CMB
CONECT      H16    1 CMB
CONECT      H17    1 CHB
CONECT      H18    1 CAC
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CMC
CONECT      H22    1 CMC
CONECT      H23    1 CMC
CONECT      H24    1 CHC
CONECT      H25    1 CMA
CONECT      H26    1 CMA
CONECT      H27    1 CMA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CBA
CONECT      H31    1 CBA
CONECT      H32    1 O1A
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C5
CONECT      H36    1 C6
END   
HET    4HE             86
HETNAM     4HE (4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetrame
HETNAM   2 4HE thylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~
HETNAM   3 4HE )di(propanoato)(2-)]iron
FORMUL      4HE    C40 H36 Cl1 Fe1 N4 O4

RESIDUE   4HF     54
CONECT      C5     4 C4A  C6   H51  H52
CONECT      C4A    3 C5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     3 C8A  C7   HN8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C5   C7   C9   H6
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C3' H101 H102
CONECT      C3'    3 C10  S2'  C4'
CONECT      S2'    2 C3'  C1'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C1'  H5'
CONECT      C1'    3 S2'  C5'  C11
CONECT      C11    3 C1'  O11  N
CONECT      O11    1 C11
CONECT      N      3 C11  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OX1  OX2
CONECT      OX1    2 C    HX1
CONECT      OX2    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HX1    1 OX1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    4HF             54
HETSYN     4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY30
HETSYN   2 4HF 9887
HETNAM     4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRID
HETNAM   2 4HF O[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLU
HETNAM   3 4HF TAMIC ACID
FORMUL      4HF    C19 H23 N5 O6 S1

RESIDUE   4HG     28
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   I1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   N1   H7
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   C10
CONECT      C9     3 C5   C8   O1
CONECT      I1     1 C3
CONECT      O1     2 C9   HO1
CONECT      C10    3 C8   O3   N2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O2   O4
CONECT      O2     2 C12  HO2
CONECT      O3     1 C10
CONECT      O4     1 C12
CONECT      N2     3 C10  C11  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
CONECT      HN2    1 N2
END   
HET    4HG             28
HETNAM     4HG N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
FORMUL      4HG    C12 H9 I1 N2 O4

RESIDUE   4HH     56
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   OG   HB3  HB2
CONECT      OG     2 CB   P
CONECT      CJ     4 CK   O3P  HJ3  HJ2
CONECT      CK     4 CJ   CL1  CL2  CM
CONECT      CL1    4 CK  HL13 HL12 HL11
CONECT      CL2    4 CK  HL21 HL23 HL22
CONECT      CL3    3 CM   NN   ON
CONECT      CM     4 CK   CL3  OM   HL3
CONECT      OM     2 CM   HM
CONECT      NN     3 CL3  CO   HN
CONECT      ON     1 CL3
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    2 P    H4
CONECT      O2P    1 P
CONECT      O3P    2 CJ   P
CONECT      CO     4 NN   CP   HO2  HO3
CONECT      CP     4 CO   CQ   HP3  HP2
CONECT      CQ     3 CP   NR   OR
CONECT      CS     4 CT   NR   HS2  HS3
CONECT      CT     4 CS   SU   HT3  HT2
CONECT      NR     3 CQ   CS   HR
CONECT      OR     1 CQ
CONECT      SU     2 CT   HU
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HJ3    1 CJ
CONECT      HJ2    1 CJ
CONECT     HL13    1 CL1
CONECT     HL12    1 CL1
CONECT     HL11    1 CL1
CONECT     HL21    1 CL2
CONECT     HL23    1 CL2
CONECT     HL22    1 CL2
CONECT      HL3    1 CM
CONECT      HM     1 OM
CONECT      HN     1 NN
xxCONECT      H4     1 O1P
CONECT      HO2    1 CO
CONECT      HO3    1 CO
CONECT      HP3    1 CP
CONECT      HP2    1 CP
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HT3    1 CT
CONECT      HT2    1 CT
CONECT      HR     1 NR
CONECT      HU     1 SU
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4HH             56
HETNAM     4HH O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3
HETNAM   2 4HH -oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}p
HETNAM   3 4HH hosphoryl]-L-serine
FORMUL      4HH    C14 H28 N3 O9 P1 S1

RESIDUE   4HI     68
CONECT      N1     3 C5   C7   C12
CONECT      N3     2 C5   C2
CONECT      C4     4 N2   C32  H4   H4A
CONECT      C5     3 N1   N3   C27
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C4   C3   HN2
CONECT      C32    3 C4   C17  C26
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      C2     3 N3   C3   C12
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     2 C36  HO6
CONECT      O7     1 C36
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    4HI             68
HETNAM     4HI (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-
HETNAM   2 4HI methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic a
HETNAM   3 4HI cid
FORMUL      4HI    C27 H32 F1 N3 O5

RESIDUE   4HJ     69
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    C    CB   HA
CONECT      CAA    3 CZ1  CZ2  HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB3  HB2
CONECT      OG     2 CB   P
CONECT      CZ1    3 CAA  CY1  HZ1
CONECT      CZ2    3 CAA  CY2  HZ2
CONECT      OZ     2 CY1  HZ
CONECT      CJ     4 CK   O3P  HJ2  HJ3
CONECT      CK     4 CJ   CL1  CL2  CL3
CONECT      CL1    4 CK  HL12 HL11 HL13
CONECT      CL2    4 CK  HL22 HL21 HL23
CONECT      CM     3 NN   ON   CL3
CONECT      OM     2 CL3  HM
CONECT      NN     3 CM   CO   HN
CONECT      ON     1 CM
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H4
CONECT      O3P    2 CJ   P
CONECT      CX     3 CV   CY1  CY2
CONECT      CL3    4 CK   CM   OM   HL3
CONECT      CO     4 NN   CP   HO2  HO3
CONECT      CP     4 CO   CQ   HP2  HP3
CONECT      CQ     3 CP   NR   OR
CONECT      CS     4 CT   NR   HS2  HS3
CONECT      CT     4 CS   SU   HT3  HT2
CONECT      CV     3 CX   OW   SU
CONECT      CY1    3 CZ1  OZ   CX
CONECT      CY2    3 CZ2  CX   HY2
CONECT      NR     3 CQ   CS   HR
CONECT      OR     1 CQ
CONECT      OW     1 CV
CONECT      SU     2 CT   CV
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HZ     1 OZ
CONECT      HJ2    1 CJ
CONECT      HJ3    1 CJ
CONECT     HL12    1 CL1
CONECT     HL11    1 CL1
CONECT     HL13    1 CL1
CONECT     HL22    1 CL2
CONECT     HL21    1 CL2
CONECT     HL23    1 CL2
CONECT      HM     1 OM
CONECT      HN     1 NN
xxCONECT      H4     1 O2P
CONECT      HL3    1 CL3
CONECT      HO2    1 CO
CONECT      HO3    1 CO
CONECT      HP2    1 CP
CONECT      HP3    1 CP
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HT3    1 CT
CONECT      HT2    1 CT
CONECT      HY2    1 CY2
CONECT      HR     1 NR
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4HJ             69
HETNAM     4HJ O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyben
HETNAM   2 4HJ zoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimet
HETNAM   3 4HJ hyl-4-oxobutyl]oxy}phosphoryl]-L-serine
FORMUL      4HJ    C21 H32 N3 O11 P1 S1

RESIDUE   4HK     48
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   N2   C3
CONECT      N2     2 C2   C6
CONECT      C6     3 N2   C5   H4
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C5   C9   N3
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    3 C10  C22  C12
CONECT      C22    3 C11  C8   C21
CONECT      C8     3 C9   C22  N4
CONECT      N4     2 C8   N3
CONECT      N3     3 C7   N4   H1
CONECT      C21    3 C22  C18  H17
CONECT      C18    3 C21  C19  C13
CONECT      C19    4 C18  C20  H16  H15
CONECT      C20    4 C19 H201 H202 H203
CONECT      C13    3 C18  C12  O1
CONECT      C12    3 C11  C13  H7
CONECT      O1     2 C13  C14
CONECT      C14    4 O1   C17  C15  H8
CONECT      C17    4 C14  O2   H14  H13
CONECT      O2     2 C17  C16
CONECT      C16    4 O2   C15  H12  H11
CONECT      C15    4 C14  C16  H9   H10
CONECT      H4     1 C6
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H1     1 N3
CONECT      H17    1 C21
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H12    1 C16
CONECT      H11    1 C16
CONECT      H9     1 C15
CONECT      H10    1 C15
END   
HET    4HK             48
HETNAM     4HK 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydro
HETNAM   2 4HK indeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
FORMUL      4HK    C22 H20 N4 O2

RESIDUE   4HL     41
CONECT      C1     4 NX1  C3'  H11  H12
CONECT      NX1    3 C1   NX2  H3
CONECT      NX2    3 NX1  CE2  H4
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  OH'
CONECT      C1'    3 C6'  C2'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C1   C4'  C2'
CONECT      OH'    2 C6'  H5
CONECT      OX1    1 CD1
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 OX1  CG   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 NX2  CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     1 CZ
CONECT      OXT    2 C    HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 NX1
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H5     1 OH'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
CONECT      H4     1 NX2
END   
HET    4HL             41
HETNAM     4HL (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxyben
HETNAM   2 4HL zyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
FORMUL      4HL    C16 H17 N3 O5

RESIDUE   4HM     19
CONECT      C1     3 C2   C6   O10
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   O8
CONECT      O8     2 O7   H8
CONECT      O9     2 C2   C11
CONECT      O10    2 C1   H10
CONECT      C11    4 O9   HC1  HC2  HC3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 O8
CONECT      H10    1 O10
CONECT      HC1    1 C11
CONECT      HC2    1 C11
CONECT      HC3    1 C11
END   
HET    4HM             19
HETNAM     4HM 4-HYDROPEROXY-2-METHOXY-PHENOL
FORMUL      4HM    C7 H8 O4

RESIDUE   4HN     45
CONECT      C1     2 C13  N24
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C2   C17  H4
CONECT      C5     3 C7   C15  H5
CONECT      C6     3 C8   C15  H6
CONECT      C7     3 C5   C16  H7
CONECT      C8     3 C6   C16  H8
CONECT      C9     3 C3   C19  H9
CONECT      C10    3 C11  C18  H10
CONECT      C11    3 C10  N25  H11
CONECT      C12    3 C14  N25  H12
CONECT      C13    3 C1   C20  C21
CONECT      C14    3 C12  C18  C20
CONECT      C15    3 C5   C6   C17
CONECT      C16    3 C7   C8   C21
CONECT      C17    3 C4   C15  C19
CONECT      C18    3 C10  C14  N26
CONECT      C19    3 C9   C17  O28
CONECT      C20    3 C13  C14  O27
CONECT      C21    3 C13  C16  N26
CONECT      C22    4 C23 H221 H222 H223
CONECT      C23    4 C22  O28 H231 H232
CONECT      N24    1 C1
CONECT      N25    2 C11  C12
CONECT      N26    2 C18  C21
CONECT      O27    2 C20  H27
CONECT      O28    2 C19  C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 O27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    4HN             45
HETNAM     4HN 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-
HETNAM   2 4HN 3-CARBONITRILE
FORMUL      4HN    C23 H17 N3 O2

RESIDUE   4HO     16
CONECT      O2     1 C1
CONECT      C1     3 O2   C2   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   C4
CONECT      C6     4 C3   H2   H3   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   N1   H6
CONECT      N1     3 C1   C5   O1
CONECT      O1     2 N1   H7
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 O1
END   
HET    4HO             16
HETNAM     4HO 1-hydroxy-4-methylpyridin-2(1H)-one
FORMUL      4HO    C6 H7 N1 O2

RESIDUE   4HP     19
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    4HP             19
HETNAM     4HP 4-HYDROXYPHENYLACETATE
FORMUL      4HP    C8 H8 O3

RESIDUE   4HQ     28
CONECT      N1     3 C5   C2   C3
CONECT      N3     2 C7   O1
CONECT      C4     4 C3   N    H10  H9
CONECT      C5     3 N1   C6   O
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 N3   C6   N4
CONECT      C2     4 N1   C1   H6   H5
CONECT      C3     4 N1   C4   H7   H8
CONECT      C1     4 C2   N    H3   H4
CONECT      C      4 N    H2   H1   H
CONECT      N2     2 C6   O1
CONECT      N      3 C4   C1   C
CONECT      N4     3 C7   H12  H11
CONECT      O      1 C5
CONECT      O1     2 N3   N2
CONECT      H10    1 C4
CONECT      H9     1 C4
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H12    1 N4
CONECT      H11    1 N4
END   
HET    4HQ             28
HETNAM     4HQ (4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)m
HETNAM   2 4HQ ethanone
FORMUL      4HQ    C8 H13 N5 O2

RESIDUE   4HR     16
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   BR
CONECT      BR     1 C6
CONECT      C      4 C1   O    H5   H6
CONECT      O      2 C    H7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 O
END   
HET    4HR             16
HETNAM     4HR (2-bromophenyl)methanol
FORMUL      4HR    C7 H7 Br1 O1

RESIDUE   4HS     12
CONECT      C1     3 N    C    H1
CONECT      C2     3 C3   O    N
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C    H4
CONECT      O      1 C2
CONECT      N      3 C1   C2   H3
CONECT      C      3 C1   C4   BR
CONECT      BR     1 C
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H4     1 C4
CONECT      H3     1 N
END   
HET    4HS             12
HETNAM     4HS 5-bromopyridin-2(1H)-one
FORMUL      4HS    C5 H4 Br1 N1 O1

RESIDUE   4HT     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  OE3  CZ3
CONECT      OE3    2 CE3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 OE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    4HT             28
HETNAM     4HT 4-HYDROXYTRYPTOPHAN
FORMUL      4HT    C11 H12 N2 O3

RESIDUE   4HU     15
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   BR   N
CONECT      BR     1 C5
CONECT      N      2 C1   C5
CONECT      C      4 C1   O    H4   H5
CONECT      O      2 C    H6
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 O
END   
HET    4HU             15
HETNAM     4HU (6-bromopyridin-2-yl)methanol
FORMUL      4HU    C6 H6 Br1 N1 O1

RESIDUE   4HV     52
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C11    3 C6   C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  O15  H14
CONECT      O15    2 C11  C14
CONECT      C16    3 C13  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C21  C30  H19
CONECT      C21    4 C19  C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H27
CONECT      C28    2 C26  N29
CONECT      N29    1 C28
CONECT      C30    4 C19  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT      H19    1 C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     HN18    1 N18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO31    1 O31
END   
HET    4HV             52
HETNAM     4HV N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-
HETNAM   2 4HV dimethoxyphenyl)furan-3-carboxamide
FORMUL      4HV    C23 H22 N2 O5

RESIDUE   4HW     42
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      N1     2 C8   C9
CONECT      C7     3 C6   C8   H3
CONECT      C6     3 C7   N2   N
CONECT      N2     2 C6   C9
CONECT      C5     3 C4   C    H4
CONECT      C4     3 C3   C5   H5
CONECT      C8     3 N1   C7   N3
CONECT      C9     3 N1   N2   H6
CONECT      N7     3 C10  H7   H8
CONECT      C10    3 N7   N4   N3
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N6   N5
CONECT      N6     3 C11  C12  H9
CONECT      C12    3 N6   C17  C13
CONECT      C17    3 C12  C16  H10
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      N5     2 C11  N3
CONECT      N3     3 C8   C10  N5
CONECT      N      3 C3   C6   H15
CONECT      C      3 C1   C5   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 N7
CONECT      H8     1 N7
CONECT      H9     1 N6
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 N
CONECT      H16    1 C
END   
HET    4HW             42
HETNAM     4HW N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-
HETNAM   2 4HW triazole-3,5-diamine
FORMUL      4HW    C18 H16 N8

RESIDUE   4HX     46
CONECT      NO     3 O2   O3   NH1
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 NO   CZ  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      N2'    3 C    O2'  CG'
CONECT      O2'    2 N2' HO2'
CONECT      N'     3 CA'  CD'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 N1'  CA'  O'
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 N2'  CB'  CD'  HG'
CONECT      CD'    4 N'   CG' HD'1 HD'2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HO2'    1 O2'
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HG'    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
END   
HET    4HX             46
HETSYN     4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLI
HETSYN   2 4HX NE AMIDE
HETNAM     4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITH
HETNAM   2 4HX YL}AMINO)-L-PROLINAMIDE
FORMUL      4HX    C11 H22 N8 O5

RESIDUE   4HY     30
CONECT      C1     3 C3   C11  C13
CONECT      C2     3 C4   C12  O2
CONECT      C3     3 C1   C5  HC31
CONECT      C4     3 C2   C6  HC41
CONECT      C5     3 C3   C7   I1
CONECT      C6     3 C4   C8   I2
CONECT      C7     3 C5   C9   O2
CONECT      C8     3 C6   C10  O1
CONECT      C9     3 C7   C11  I3
CONECT      C10    3 C8   C12 H101
CONECT      C11    3 C1   C9  H111
CONECT      C12    3 C2   C10 H121
CONECT      C13    4 C1   C14 H131 H132
CONECT      C14    3 C13  O3   O4
CONECT      I1     1 C5
CONECT      I2     1 C6
CONECT      I3     1 C9
CONECT      O3     1 C14
CONECT      O2     2 C2   C7
CONECT      O1     2 C8  HO11
CONECT      O4     2 C14 HO41
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO11    1 O1
CONECT     HO41    1 O4
END   
HET    4HY             30
HETNAM     4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC
HETNAM   2 4HY  ACID
FORMUL      4HY    C14 H9 I3 O4

RESIDUE   4HZ     41
CONECT      C1     4 N1   C2   C    H1
CONECT      N2     2 C8   C7
CONECT      C3     4 C4   N    H2   H3
CONECT      C4     4 C3   F2   F1   F
CONECT      C5     3 C6   N3   N1
CONECT      C6     3 C5   F3   C7
CONECT      C8     3 N2   C9   N3
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   N4   H4
CONECT      C15    3 C14  N5   H5
CONECT      F3     1 C6
CONECT      C7     3 N2   C6   H6
CONECT      N3     2 C5   C8
CONECT      N1     3 C1   C5   H7
CONECT      C2     3 C1   N    O
CONECT      N      3 C3   C2   H8
CONECT      F2     1 C4
CONECT      F1     1 C4
CONECT      F      1 C4
CONECT      O      1 C2
CONECT      C      4 C1   H9   H10  H11
CONECT      C12    3 C9   C13  C11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C15  C13  CL
CONECT      CL     1 C14
CONECT      N5     2 C15  C11
CONECT      C11    3 C12  N5   N4
CONECT      N4     3 C10  C11  H13
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H8     1 N
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C13
CONECT      H13    1 N4
END   
HET    4HZ             41
HETNAM     4HZ N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluo
HETNAM   2 4HZ ropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamid
HETNAM   3 4HZ e
FORMUL      4HZ    C16 H13 Cl1 F4 N6 O1

RESIDUE   4I0     76
CONECT      F1     1 C1
CONECT      C1     4 F1   C2   C4   H1
CONECT      C2     4 C1   C3   H3   H2
CONECT      C3     4 C2   N1   H4   H5
CONECT      N1     3 C3   C4   C5
CONECT      C4     4 C1   N1   H6   H7
CONECT      C5     3 N1   C6   O1
CONECT      C6     4 C5   N2   H8   H9
CONECT      N2     3 C6   C7   C10
CONECT      C7     4 N2   C8   H10  H11
CONECT      C8     4 C7   N3   H12  H13
CONECT      N3     3 C8   C9   C11
CONECT      C9     4 N3   C10  H14  H15
CONECT      C10    4 N2   C9   H16  H17
CONECT      C11    3 N3   C12  C15
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  N4   N5
CONECT      N4     3 C14  C15  C16
CONECT      C15    3 C11  N4   H20
CONECT      C16    3 N4   C17  N6
CONECT      N5     2 C14  C17
CONECT      C17    3 C16  N5   C18
CONECT      C18    4 C17  C19  H22  H21
CONECT      C19    4 C18  H24  H25  H23
CONECT      N6     3 C16  C20  C21
CONECT      C20    4 N6   H27  H28  H26
CONECT      C21    4 N6   S1   N7   H34
CONECT      S1     2 C21  C22
CONECT      C22    3 S1   C23  C30
CONECT      C23    3 C22  N7   C24
CONECT      N7     3 C21  C23  H35
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H29
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C26  C28  F2
CONECT      C28    3 C27  C29  H31
CONECT      C29    3 C24  C28  H32
CONECT      F2     1 C27
CONECT      C30    2 C22  N8
CONECT      N8     1 C30
CONECT      O1     1 C5
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H22    1 C18
CONECT      H21    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H23    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H26    1 C20
CONECT      H34    1 C21
CONECT      H35    1 N7
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C28
CONECT      H32    1 C29
END   
HET    4I0             76
HETNAM     4I0 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl
HETNAM   2 4I0 ]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]py
HETNAM   3 4I0 ridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydr
HETNAM   4 4I0 o-1,3-thiazole-5-carbonitrile
FORMUL      4I0    C30 H34 F2 N8 O S

RESIDUE   4I1     54
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      O1     1 C1
CONECT      O2     2 C1   H9
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  H32  H33  H34
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 O2
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C18
END   
HET    4I1             54
HETNAM     4I1 Petroselinic acid
FORMUL      4I1    C18 H34 O2

RESIDUE   4I2     40
CONECT      N1     3 C6   C8   H1
CONECT      N3     3 C17  C14  H2
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 N1   C5   C1
CONECT      C7     4 C4   F1   F2   F3
CONECT      C8     3 N1   N2   S1
CONECT      C10    3 C9   S1   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 N3   C18  O1
CONECT      C1     3 C6   C2   H7
CONECT      C11    3 C12  C16  C9
CONECT      C12    3 C13  C11  H8
CONECT      C14    3 N3   C13  C15
CONECT      C16    3 C15  C11  H9
CONECT      C18    4 C17  H10  H11  H12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      C9     3 C10  C11  N2
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      N2     2 C8   C9
CONECT      O1     1 C17
CONECT      S1     2 C8   C10
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C1
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C2
CONECT      H14    1 C3
END   
HET    4I2             40
HETNAM     4I2 N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}p
HETNAM   2 4I2 henyl)acetamide
FORMUL      4I2    C18 H14 F3 N3 O1 S1

RESIDUE   4I4     56
CONECT      C14    4 C15  C12 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C18    3 C17  C19  H18
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  H20
CONECT      C12    3 C14  O13  N11
CONECT      O13    1 C12
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N7
CONECT      C10    4 C8   C25  N11  H10
CONECT      C25    4 C10  C24 H251 H252
CONECT      C24    4 C25  N26  C23  H24
CONECT      N26    2 C24  N27
CONECT      N27    2 N26  N28
CONECT      N28    2 N27  H28
CONECT      C23    4 C24  N11 H231 H232
CONECT      N11    3 C12  C10  C23
CONECT      N7     3 C8   C6   C3
CONECT      C6     4 N7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 N7   C4   C1   H3
CONECT      C1     3 C3   N2   OXT
CONECT      N2     2 C1  H21N
CONECT      OXT    2 C1   HXT
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H10    1 C10
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 N28
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21N    1 N2
CONECT      HXT    1 OXT
END   
HET    4I4             56
HETNAM     4I4 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY
HETNAM   2 4I4 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO
HETNAM   3 4I4 SPHANONAN-9-OIC ACID 6-OXIDE
FORMUL      4I4    C20 H27 N6 O3 1+

RESIDUE   4I5     33
CONECT      C1     3 CL1  C2   C6
CONECT      N1     3 C14  HN1 HN1A
CONECT      O1     1 C14
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C4   C8   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C13
CONECT      C8     3 N2   C7   C9
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C7   C12  H13 H13A
CONECT      C14    3 N1   O1   C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    4I5             33
HETNAM     4I5 (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
HETNAM   2 4I5 -6-carboxamide
FORMUL      4I5    C14 H15 Cl1 N2 O1

RESIDUE   4I6     29
CONECT      C9     4 C8   F93  F91  F92
CONECT      C8     4 C9   C7   F81  F82
CONECT      C7     4 C8   C6   F71  F72
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C4     4 C5   C3   F41  F42
CONECT      C5     4 C4   C6   F51  F52
CONECT      C1     3 O1   O2   C2
CONECT      C6     4 C7   C5   F61  F62
CONECT      C3     4 C4   C2   F31  F32
CONECT      C2     4 C1   C3   F21  F22
CONECT      F93    1 C9
CONECT      F91    1 C9
CONECT      F92    1 C9
CONECT      F81    1 C8
CONECT      F82    1 C8
CONECT      F71    1 C7
CONECT      F72    1 C7
CONECT      F61    1 C6
CONECT      F62    1 C6
CONECT      F51    1 C5
CONECT      F52    1 C5
CONECT      F41    1 C4
CONECT      F42    1 C4
CONECT      F31    1 C3
CONECT      F32    1 C3
CONECT      F21    1 C2
CONECT      F22    1 C2
CONECT      H1     1 O1
END   
HET    4I6             29
HETNAM     4I6 perfluorononanoic acid
FORMUL      4I6    C9 H F17 O2

RESIDUE   4I7     78
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C10  C14  C8
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C9   C13  C15
CONECT      C22    3 C23  N3   N5
CONECT      C23    3 C22  C26  S1
CONECT      C25    3 C26  C24  H11
CONECT      C26    3 C23  C25  N4
CONECT      C33    4 C32  C34  H12  H13
CONECT      C15    4 C14  F1   F2   F3
CONECT      C16    3 C5   C34  N1
CONECT      C17    4 C18  C21  N2   H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C18  N3   H17  H18
CONECT      C20    4 C21  N3   H19  H20
CONECT      C21    4 C17  C20  H21  H22
CONECT      C24    3 C25  S1   H23
CONECT      C27    3 N4   N5   H24
CONECT      C28    3 C29  N2   O3
CONECT      C29    4 C28  C30  C34  H25
CONECT      C30    4 C29  C31  H26  H27
CONECT      C31    3 C30  C32  H28
CONECT      C32    3 C33  C31  H29
CONECT      C34    4 C33  C16  C29  H30
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 C9   O2   H31  H32
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      N1     2 C16  N2
CONECT      N2     3 C17  C28  N1
CONECT      N3     3 C22  C19  C20
CONECT      N4     2 C26  C27
CONECT      N5     2 C22  C27
CONECT      O1     2 C1   C2
CONECT      O2     2 C7   C8
CONECT      O3     1 C28
CONECT      S1     2 C23  C24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C25
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C24
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C34
CONECT      H31    1 C8
CONECT      H32    1 C8
END   
HET    4I7             78
HETNAM     4I7 (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluorometh
HETNAM   2 4I7 yl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4
HETNAM   3 4I7 -ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin
HETNAM   4 4I7 -1-one
FORMUL      4I7    C34 H32 F3 N5 O3 S1

RESIDUE   4I8     21
CONECT      CAA    4 OAH  H1   H2   H3
CONECT      CAD    3 CAE  CAK  H4
CONECT      CAE    3 CAD  CAM  H5
CONECT      CAF    3 CAK  CAN  H6
CONECT      CAJ    3 CAK  OAB  OAH
CONECT      CAK    3 CAD  CAF  CAJ
CONECT      CAL    3 NAG  OAC  OAI
CONECT      CAM    3 CAE  CAN  NAG
CONECT      CAN    3 CAF  CAM  OAI
CONECT      NAG    3 CAL  CAM  H7
CONECT      OAB    1 CAJ
CONECT      OAC    1 CAL
CONECT      OAH    2 CAA  CAJ
CONECT      OAI    2 CAL  CAN
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 NAG
END   
HET    4I8             21
HETNAM     4I8 methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxyl
HETNAM   2 4I8 ate
FORMUL      4I8    C9 H7 N1 O4

RESIDUE   4I9     31
CONECT      C02    3 C03  O01  O1
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  C09  N06
CONECT      C07    3 C08  N06  H3
CONECT      C08    3 C04  C07  H4
CONECT      C09    3 C05  C10  H1
CONECT      C10    3 C09  C11  H2
CONECT      C11    3 C03  C10  H5
CONECT      N06    3 C05  C07  H6
CONECT      O01    1 C02
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      O1     2 C02  C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   N1   H7
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   H8
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   H9   H10  H11
CONECT      CL1    1 C6
CONECT      H1     1 C09
CONECT      H2     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N06
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
END   
HET    4I9             31
HETNAM     4I9 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
FORMUL      4I9    C15 H11 Cl1 N2 O2

RESIDUE   4IA     24
CONECT      C10    3 C07  O11  O12
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C04 H021
CONECT      C03    4 C02 H031 H032 H033
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C04  C08 H091
CONECT      O11    1 C10
CONECT      O12    2 C10  H1
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT      H1     1 O12
END   
HET    4IA             24
HETNAM     4IA 4-propan-2-ylbenzoic acid
FORMUL      4IA    C10 H12 O2

RESIDUE   4IB     33
CONECT      C1     3 C3   C4   H2
CONECT      C2     3 C5   C6   I3
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   I4
CONECT      C5     3 C2   C4   O2
CONECT      C6     3 C2   C3   H1
CONECT      C7     4 C3   C8   C9   C10
CONECT      C8     4 C7   H5   H4   H3
CONECT      C9     4 C7   H7   H8   H6
CONECT      C10    3 C7   C12  C13
CONECT      C11    3 C14  C15  O1
CONECT      C12    3 C10  C15  H11
CONECT      C13    3 C10  C14  H9
CONECT      C14    3 C11  C13  I1
CONECT      C15    3 C11  C12  I2
CONECT      O1     2 C11  H10
CONECT      O2     2 C5   H12
CONECT      I1     1 C14
CONECT      I2     1 C15
CONECT      I3     1 C2
CONECT      I4     1 C4
CONECT      H2     1 C1
CONECT      H1     1 C6
CONECT      H5     1 C8
CONECT      H4     1 C8
CONECT      H3     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H6     1 C9
CONECT      H11    1 C12
CONECT      H9     1 C13
CONECT      H10    1 O1
CONECT      H12    1 O2
END   
HET    4IB             33
HETNAM     4IB TETRAIODOBISPHENOLA
FORMUL      4IB    C15 H12 I4 O2

RESIDUE   4IC     19
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C06  H2   H3
CONECT      C06    3 C04  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  N12
CONECT      C09    3 C08  N10  H6
CONECT      N10    3 C09  C11  H7
CONECT      C11    3 N10  N12  H8
CONECT      N12    2 C08  C11
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 N10
CONECT      H8     1 C11
END   
HET    4IC             19
HETNAM     4IC (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
FORMUL      4IC    C7 H8 N2 O2

RESIDUE   4ID     51
CONECT      C1     3 N1   O1   C13
CONECT      F1     1 C7
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      S1     2 C2   C3
CONECT      C2     3 N1   S1   N3
CONECT      F2     1 C7
CONECT      N2     3 C4   C5   HN2
CONECT      O2     1 C4
CONECT      S2     4 O3   O4   C13  C14
CONECT      C3     4 S1   C4   H3   H3A
CONECT      F3     1 C7
CONECT      N3     2 C2   C12
CONECT      O3     1 S2
CONECT      C4     3 N2   O2   C3
CONECT      O4     1 S2
CONECT      C5     3 N2   C6   C11
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 F1   F2   F3   C6
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    3 N3   C13  H12
CONECT      C13    3 C1   S2   C12
CONECT      C14    3 S2   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    4ID             51
HETNAM     4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydrop
HETNAM   2 4ID yrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]ac
HETNAM   3 4ID etamide
FORMUL      4ID    C21 H18 F3 N3 O4 S2

RESIDUE   4IF     54
CONECT      C18    4 C17  H1   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C1     3 C2   O1   O2
CONECT      C7     4 C6   C8   H14  H15
CONECT      C12    3 C11  C13  H16
CONECT      C11    3 C12  C10  H17
CONECT      C10    4 C11  C9   H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     4 C7   C9   H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      O1     1 C1
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      O2     2 C1   H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C18  C16  H33  H34
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 O2
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C17
END   
HET    4IF             54
HETNAM     4IF cis-vaccenic acid
FORMUL      4IF    C18 H34 O2

RESIDUE   4IG     59
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C22  H14
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      O4     1 C15
CONECT      C20    3 C21  C25  F2
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F1
CONECT      C25    3 C20  C24  H25
CONECT      F2     1 C20
CONECT      F1     1 C24
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    4IG             59
HETNAM     4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU
HETNAM   2 4IG OROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-
HETNAM   3 4IG ONE
FORMUL      4IG    C24 H25 F2 N5 O3

RESIDUE   4IH     44
CONECT      C1     4 C2   N    H1   H2
CONECT      C3     4 N1   C2   H3   H4
CONECT      C4     4 C5   N1   H5   H6
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H7
CONECT      C8     3 C9   C11  C7
CONECT      C9     3 C8   C10  CL
CONECT      C10    3 C5   C9   H8
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  H13
CONECT      CL     1 C9
CONECT      C7     3 C6   C8   H14
CONECT      N1     3 C3   C4   H15
CONECT      C2     4 C1   C3   H17  H18
CONECT      N      3 C1   S    H19
CONECT      S      4 N    O    O1   C
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C      4 S    H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C7
CONECT      H15    1 N1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 N
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    4IH             44
HETNAM     4IH ~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propy
HETNAM   2 4IH l]methanesulfonamide
FORMUL      4IH    C17 H21 Cl1 N2 O2 S1

RESIDUE   4II     25
CONECT      N1     2 N2   CZ
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H8
CONECT      CE2    3 CD2  CZ   H9
CONECT      CZ     3 N1   CE2  CE1
CONECT      CE1    3 CZ   CD1  H10
CONECT      CD1    3 CG   CE1  H11
CONECT      OXT    2 C    H12
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD2
CONECT      H9     1 CE2
CONECT      H10    1 CE1
CONECT      H11    1 CD1
CONECT      H12    1 OXT
END   
HET    4II             25
HETNAM     4II (2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid
FORMUL      4II    C9 H10 N4 O2

RESIDUE   4IJ     30
CONECT      C10    3 C09  C11 H101
CONECT      C02    3 C03  O12  O1
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  C09  N06
CONECT      C07    4 C08  N06 H072  H1
CONECT      C08    4 C04  C07  H2   H3
CONECT      C09    3 C10  C05  H4
CONECT      C11    3 C10  C03  H5
CONECT      N06    3 C05  C07  H6
CONECT      O12    1 C02
CONECT     H101    1 C10
CONECT     H072    1 C07
CONECT      O1     2 C02  C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   N1   H7
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   H8
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   H9
CONECT      CL1    1 C6
CONECT      H1     1 C07
CONECT      H2     1 C08
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 N06
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C7
END   
HET    4IJ             30
HETNAM     4IJ 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylat
HETNAM   2 4IJ e
FORMUL      4IJ    C14 H11 Cl1 N2 O2

RESIDUE   4IK     53
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H62  H61
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      NZ     3 CE   HZ2  HZ3
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2' HO2'
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      C5'    4 CD   C4' H5''  H5'
CONECT      O4'    2 C4'  C1'
CONECT      CD     4 CE   CG   C5'  HD
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H2A    1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      HD     1 CD
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HXT    1 OXT
END   
HET    4IK             53
HETNAM     4IK (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-pur
HETNAM   2 4IK in-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexan
HETNAM   3 4IK oic acid
FORMUL      4IK    C16 H25 N7 O5

RESIDUE   4IL     66
CONECT      C19    4 C18  H1   H2   H3
CONECT      C20    4 C18  H4   H5   H6
CONECT      C22    3 C24  N21  O23
CONECT      C24    4 C22  C25  N28  H7
CONECT      C26    4 C25  C27  H8   H9
CONECT      C33    3 C31  C35  O34
CONECT      C01    4 O02  H10  H11  H12
CONECT      C03    3 C04  C08  O02
CONECT      C04    3 C03  C05  H13
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C05  C07  C35
CONECT      C07    3 C06  C08  N09
CONECT      C08    3 C03  C07  H15
CONECT      C10    4 C11  N09  H16  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H19  H20  H21
CONECT      C14    4 C12  H22  H23  H24
CONECT      C15    3 C16  C35  N09
CONECT      C16    4 C15  C17  N21  H25
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C19  C20  C17
CONECT      C25    4 C24  C26  H27  H28
CONECT      C27    4 C26  N28  H29  H30
CONECT      C29    3 C31  N28  O30
CONECT      C31    4 C33  C29  N21  O32
CONECT      C35    3 C33  C06  C15
CONECT      N09    3 C07  C10  C15
CONECT      N21    3 C22  C16  C31
CONECT      N28    3 C24  C27  C29
CONECT      O02    2 C01  C03
CONECT      O23    1 C22
CONECT      O30    1 C29
CONECT      O32    2 C31  H31
CONECT      O34    1 C33
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C08
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 O32
END   
HET    4IL             66
HETSYN     4IL (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl
HETSYN   2 4IL )-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11
HETSYN   3 4IL .7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,
HETSYN   4 4IL 14,20-trione
HETNAM     4IL 13-Oxofumitremorgin B
FORMUL      4IL    C27 H31 N3 O5

RESIDUE   4IN     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  N16  CD2
CONECT      N16    3 CE3 H161 H162
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO1
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      HO1    1 OXT
END   
HET    4IN             29
HETSYN     4IN 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     4IN 4-AMINO-L-TRYPTOPHAN
FORMUL      4IN    C11 H13 N3 O2

RESIDUE   4IO     43
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C17  C12  N14
CONECT      C17    3 C13  C09 H171
CONECT      C20    3 C21  N07 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C06  C23
CONECT      C02    3 C03  O01  O1
CONECT      C03    3 C02  C04  C23
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C22  C05  N07
CONECT      C09    3 C10  C17  S08
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C23    3 C22  C03 H231
CONECT      N07    3 C20  C06  S08
CONECT      N14    3 C13  O15  O16
CONECT      O01    1 C02
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      O18    1 S08
CONECT      O19    1 S08
CONECT      S08    4 C09  N07  O18  O19
CONECT     H101    1 C10
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H231    1 C23
CONECT      O1     2 C02  C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   N1   H2
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   H3
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   H4
CONECT      CL1    1 C6
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
END   
HET    4IO             43
HETNAM     4IO 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-i
HETNAM   2 4IO ndole-5-carboxylate
FORMUL      4IO    C20 H12 Cl1 N3 O6 S1

RESIDUE   4IP     44
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      O3P    2 P1  HO3P
CONECT      P3     4 O3   O4P  O5P  O6P
CONECT      O4P    1 P3
CONECT      O5P    2 P3  HO5P
CONECT      O6P    2 P3  HO6P
CONECT      P4     4 O4   O7P  O8P  O9P
CONECT      O7P    2 P4  HO7P
CONECT      O8P    2 P4  HO8P
CONECT      O9P    1 P4
CONECT      P5     4 O5   OPF  OPG  OPH
CONECT      OPF    2 P5  HOP1
CONECT      OPG    1 P5
CONECT      OPH    2 P5  HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
xxCONECT     HO5P    1 O5P
xxCONECT     HO6P    1 O6P
xxCONECT     HO7P    1 O7P
xxCONECT     HO8P    1 O8P
xxCONECT     HOP1    1 OPF
xxCONECT     HOP3    1 OPH
END   
HET    4IP             44
HETNAM     4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
FORMUL      4IP    C6 H16 O18 P4

RESIDUE   4IQ     53
CONECT      C19    4 C9   C18  H1   H2
CONECT      C17    3 C16  C2   H3
CONECT      C16    3 C17  C5   H4
CONECT      C12    3 C13  C11  S2
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C9   H6
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 C19  C14  C10
CONECT      C6     4 C5   N1   H9   H10
CONECT      C8     4 C7   S1   H11  H12
CONECT      C7     4 C8   N1   H13  H14
CONECT      C5     3 C16  C6   C4
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     3 C17  C1   C3
CONECT      C4     3 C5   C3   H18
CONECT      C3     3 C2   C4   H19
CONECT      N1     3 C6   C7   C15
CONECT      S1     4 C8   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C15  C18
CONECT      C15    4 N1   N2   H21  H22
CONECT      C18    4 C19  N2   H23  H24
CONECT      S2     4 C12  N3   O3   O4
CONECT      N3     3 S2   H25  H26
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C11
CONECT      H8     1 C10
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 N3
CONECT      H26    1 N3
END   
HET    4IQ             53
HETNAM     4IQ 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)
HETNAM   2 4IQ -1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
FORMUL      4IQ    C19 H25 N3 O4 S2

RESIDUE   4IR     86
CONECT      CL1    1 IR1
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      S1     2 C3   C5
CONECT      C2     4 N1   C3   C4   H2
CONECT      N2     3 C1   C4   HN2
CONECT      O2     1 C10
CONECT      S2     4 O3   N4   O4   C16
CONECT      C3     4 S1   C2   H3   H3A
CONECT      N3     3 C10  C11  HN3
CONECT      O3     1 S2
CONECT      C4     4 C2   N2   C5   H4
CONECT      N4     4 IR1  S2   C27  HN4
CONECT      O4     1 S2
CONECT      C5     4 S1   C4   C6   H5
CONECT      N5     4 IR1  C28  HN5 HN5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 O2   N3   C9
CONECT      C11    3 N3   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S2   C13  C15
CONECT      C17    4 IR1  C18  C21  C22
CONECT      C21    4 IR1  C17  C20  C26
CONECT      C22    4 C17  H22 H22A H22B
CONECT      C23    4 C18  H23 H23A H23B
CONECT      C24    4 C19  H24 H24A H24B
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C27    4 N4   C28  H27 H27A
CONECT      C28    4 N5   C27  H28 H28A
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    4IR             86
HETSYN     4IR N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,
HETSYN   2 4IR 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA
HETSYN   3 4IR NAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-I
HETSYN   4 4IR RIDIUM(III)
HETNAM     4IR {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-
HETNAM   2 4IR 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol
HETNAM   3 4IR -4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pe
HETNAM   4 4IR ntamethylcyclopentadienyl]iridium(III)
FORMUL      4IR    C28 H45 Cl1 Ir1 N5 O4 S2 2+

RESIDUE   4IT     63
CONECT      C02    3 C03  N22  O01
CONECT      C03    4 C02  C04  N08 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06  C07 H051
CONECT      C06    4 C05 H062 H061 H063
CONECT      C07    4 C05 H072 H073 H071
CONECT      C09    3 C10  N08  O21
CONECT      C10    3 C09  C11  N20
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C16  O14
CONECT      C15    4 O14 H153 H151 H152
CONECT      C16    3 C13  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C12  C18  N20
CONECT      C23    4 C24  C31  N22 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26  C29 H251
CONECT      C26    4 C25  C27 H262  H2
CONECT      C27    4 C26  N28 H271 H272
CONECT      C29    3 C25  N28  O30
CONECT      C31    3 C23  N32 H311
CONECT      N08    3 C03  C09 H081
CONECT      N20    3 C10  C19 H201
CONECT      N22    3 C02  C23 H221
CONECT      N28    3 C27  C29 H281
CONECT      N32    2 C31 H321
CONECT      O01    1 C02
CONECT      O14    2 C13  C15
CONECT      O21    1 C09
CONECT      O30    1 C29
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H063    1 C06
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H153    1 C15
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT      H2     1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H311    1 C31
CONECT     H081    1 N08
CONECT     H201    1 N20
CONECT     H221    1 N22
CONECT     H281    1 N28
CONECT     H321    1 N32
END   
HET    4IT             63
HETNAM     4IT N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-y
HETNAM   2 4IT l]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-metho
HETNAM   3 4IT xy-1H-indole-2-carboxamide
FORMUL      4IT    C23 H31 N5 O4

RESIDUE   4IU     42
CONECT      O4     2 C15  H1
CONECT      C15    3 O4   O5   C12
CONECT      O5     1 C15
CONECT      C12    3 C15  C11  C13
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  C8   H3
CONECT      C8     3 C10  N    C9
CONECT      N      2 C8   C7
CONECT      C13    3 C12  C9   H4
CONECT      C9     3 C8   C13  N1
CONECT      N1     3 C9   C14  C7
CONECT      C14    4 N1   H5   H6   H7
CONECT      C7     3 N    N1   C6
CONECT      C6     4 C7   O3   H8   H9
CONECT      O3     2 C6   C1
CONECT      C1     4 O3   C2   C    H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   O    H12
CONECT      O      2 C3   C4
CONECT      C4     4 O    C    C5   H13
CONECT      C      4 C1   C4   O2   H14
CONECT      O2     2 C    H15
CONECT      C5     4 C4   O1   H16  H17
CONECT      O1     2 C5   H18
CONECT      H1     1 O4
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C
CONECT      H15    1 O2
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 O1
END   
HET    4IU             42
HETNAM     4IU 2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro
HETNAM   2 4IU -2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carb
HETNAM   3 4IU oxylic acid
FORMUL      4IU    C16 H18 N2 O6

RESIDUE   4IV     46
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C7     3 N1   C1   O2
CONECT      C8     3 N1   C13  C9
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C8   C12  H6
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  N2
CONECT      C20    4 O4   H7   H8   H9
CONECT      C1     3 C6   C7   C2
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    4 C15  O1   H12  H13
CONECT      C16    3 C15  C19  O3
CONECT      C18    4 C17  H14  H15  H16
CONECT      C19    4 C16  H17  H18  H19
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C4   C2   H20
CONECT      C9     3 C8   C10  O4
CONECT      N2     2 C17  O3
CONECT      O1     2 C14  C2
CONECT      O2     1 C7
CONECT      O3     2 C16  N2
CONECT      O4     2 C20  C9
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C3
END   
HET    4IV             46
HETNAM     4IV 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-metho
HETNAM   2 4IV xyphenyl)benzamide
FORMUL      4IV    C20 H20 N2 O4

RESIDUE   4IW     46
CONECT      C1     4 C2   O5   SE1  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O2     2 C2   H8
CONECT      O3     2 C3   H9
CONECT      O4     2 C4   H10
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      SE1    2 C1   SE2
CONECT      SE2    2 SE1  CAO
CONECT      CAO    4 SE2  OAP  CAN  H12
CONECT      OAP    2 CAO  CAQ
CONECT      CAQ    4 OAP  CAW  CAR  H13
CONECT      CAW    4 CAQ  OAX  H14  H15
CONECT      OAX    2 CAW  H16
CONECT      CAR    4 CAQ  OAV  CAS  H17
CONECT      OAV    2 CAR  H18
CONECT      CAS    4 CAR  OAU  CAN  H19
CONECT      OAU    2 CAS  H20
CONECT      CAN    4 CAO  CAS  OAT  H21
CONECT      OAT    2 CAN  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O2
CONECT      H9     1 O3
CONECT      H10    1 O4
CONECT      H11    1 O6
CONECT      H12    1 CAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 OAX
CONECT      H17    1 CAR
CONECT      H18    1 OAV
CONECT      H19    1 CAS
CONECT      H20    1 OAU
CONECT      H21    1 CAN
CONECT      H22    1 OAT
END   
HET    4IW             46
HETNAM     4IW (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)
HETNAM   2 4IW -3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}
HETNAM   3 4IW oxane-3,4,5-triol (non-preferred name)
FORMUL      4IW    C12 H22 O10 Se2

RESIDUE   4IX     65
CONECT      C02    4 C03  O01 H021 H022
CONECT      C03    4 C02  C33  O04 H031
CONECT      C05    4 C29  O04  O06 H051
CONECT      C07    4 C08  O06 H072 H071
CONECT      C08    4 C07  C09 H082 H081
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  N28
CONECT      C12    3 C11  N13 H121
CONECT      C14    4 C15  N13 H141 H142
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  N26
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C22  O21
CONECT      C22    3 C20  C23  N26
CONECT      C23    3 C22  N24 H231
CONECT      C29    4 C05  C31  O30 H291
CONECT      C31    4 C29  C33  O32 H311
CONECT      C33    4 C03  C31  O34 H331
CONECT      N13    3 C12  C14  N27
CONECT      N24    2 C23  O25
CONECT      N26    2 C17  C22
CONECT      N27    2 N13  N28
CONECT      N28    2 C11  N27
CONECT      O01    2 C02 H011
CONECT      O04    2 C03  C05
CONECT      O06    2 C05  C07
CONECT      O21    2 C20 H211
CONECT      O25    2 N24 H251
CONECT      O30    2 C29 H301
CONECT      O32    2 C31 H321
CONECT      O34    2 C33 H341
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H011    1 O01
CONECT     H211    1 O21
CONECT     H251    1 O25
CONECT     H301    1 O30
CONECT     H321    1 O32
CONECT     H341    1 O34
END   
HET    4IX             65
HETNAM     4IX (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]
HETNAM   2 4IX -5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]but
HETNAM   3 4IX oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
FORMUL      4IX    C21 H31 N5 O8

RESIDUE   4IZ     45
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SE1  H11
CONECT      SE1    2 C1   CAN
CONECT      CAN    4 SE1  OAO  CAM  H12
CONECT      OAO    2 CAN  CAP
CONECT      CAP    4 OAO  CAV  CAQ  H13
CONECT      CAV    4 CAP  OAW  H14  H15
CONECT      OAW    2 CAV  H16
CONECT      CAQ    4 CAP  OAU  CAR  H17
CONECT      OAU    2 CAQ  H18
CONECT      CAR    4 CAQ  OAT  CAM  H19
CONECT      OAT    2 CAR  H20
CONECT      CAM    4 CAN  CAR  OAS  H21
CONECT      OAS    2 CAM  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 OAW
CONECT      H17    1 CAQ
CONECT      H18    1 OAU
CONECT      H19    1 CAR
CONECT      H20    1 OAT
CONECT      H21    1 CAM
CONECT      H22    1 OAS
END   
HET    4IZ             45
HETNAM     4IZ beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranosi
HETNAM   2 4IZ de
FORMUL      4IZ    C12 H22 O10 Se

RESIDUE   4J0    148
CONECT      O63    2 C62  H63
CONECT      C62    4 O63  C59  C52  H62
CONECT      C59    4 C62  O58  C55  H59
CONECT      O58    2 C59  H58
CONECT      C55    4 C59  O57  C56  H55
CONECT      O57    2 C55  H57
CONECT      C56    4 C55  C60  O54  H56
CONECT      C60    4 C56  O61  H60  H7P
CONECT      O61    2 C60  H61
CONECT      O54    2 C56  C52
CONECT      C52    4 C62  O54  O53  H52
CONECT      O53    2 C52  C51
CONECT      C51    4 O53  C64  H51  H7O
CONECT      C64    4 C51  C65  H7Q  H64
CONECT      C65    4 C64  C40  H7R  H65
CONECT      C40    3 C65  C39  N43
CONECT      C39    3 C40  N33  H39
CONECT      N43    2 C40  N44
CONECT      N44    2 N43  N33
CONECT      N33    3 C39  N44  C35
CONECT      C35    4 N33  C24  C25  H35
CONECT      C24    4 C35  O27  C26  H24
CONECT      O27    2 C24  C28
CONECT      C26    4 C24  O50  H7M  H26
CONECT      O50    2 C26  H50
CONECT      C25    4 C35  O21  C15  H25
CONECT      O21    2 C25  H21
CONECT      C15    4 C25  O49  C28  H15
CONECT      O49    2 C15  H49
CONECT      C28    4 O27  C15  C30  H28
CONECT      C30    3 C28  C17  N32
CONECT      C17    3 C30  N20  H17
CONECT      N32    2 C30  N9
CONECT      N9     2 N32  N20
CONECT      N20    3 C17  N9   C4
CONECT      C4     4 N20  C7   C6   H4
CONECT      C7     4 C4   O31  C47  H7
CONECT      O31    2 C7   C22
CONECT      C47    4 C7   O48  H7N  H47
CONECT      O48    2 C47  H48
CONECT      C6     4 C4   O45  C12  H6
CONECT      O45    2 C6   H45
CONECT      C12    4 C6   O46  C22  H12
CONECT      O46    2 C12  H46
CONECT      C22    4 O31  C12  N13  H22
CONECT      N13    3 C22  C29  N18
CONECT      C29    3 N13  C8   H29
CONECT      N18    2 N13  N16
CONECT      N16    2 N18  C8
CONECT      C8     3 C29  N16  C2
CONECT      C2     4 C8   C34  O1   H2
CONECT      C34    4 C2   O5   C36  H34
CONECT      O5     2 C34  H53
CONECT      C36    4 C34  O3   C14  H36
CONECT      O3     2 C36  H3
CONECT      O1     2 C2   C19
CONECT      C19    4 O1   C23  C14  H19
CONECT      C23    4 C19  O11  H7L  H23
CONECT      O11    2 C23  H11
CONECT      C14    4 C36  C19  N10  H14
CONECT      N10    3 C14  C42  N37
CONECT      C42    3 N10  C41  H42
CONECT      N37    2 N10  N38
CONECT      N38    2 N37  C41
CONECT      C41    3 C42  N38  C80
CONECT      C80    4 C41  C79  H81  H80
CONECT      C79    4 C80  C69  H8A  H8B
CONECT      C69    4 C79  O67  H69  H7S
CONECT      O67    2 C69  C75
CONECT      C75    4 O67  O68  C72  H75
CONECT      O68    2 C75  C66
CONECT      C66    4 O68  C78  C70  H66
CONECT      C78    4 C66  O74  H78  H79
CONECT      O74    2 C78  H74
CONECT      C70    4 C66  O73  C71  H70
CONECT      O73    2 C70  H73
CONECT      C71    4 C70  O77  C72  H71
CONECT      O77    2 C71  H77
CONECT      C72    4 C75  C71  O76  H72
CONECT      O76    2 C72  H76
CONECT      H63    1 O63
CONECT      H62    1 C62
CONECT      H59    1 C59
CONECT      H58    1 O58
CONECT      H55    1 C55
CONECT      H57    1 O57
CONECT      H56    1 C56
CONECT      H60    1 C60
CONECT      H7P    1 C60
CONECT      H61    1 O61
CONECT      H52    1 C52
CONECT      H51    1 C51
CONECT      H7O    1 C51
CONECT      H7Q    1 C64
CONECT      H64    1 C64
CONECT      H7R    1 C65
CONECT      H65    1 C65
CONECT      H39    1 C39
CONECT      H35    1 C35
CONECT      H24    1 C24
CONECT      H7M    1 C26
CONECT      H26    1 C26
CONECT      H50    1 O50
CONECT      H25    1 C25
CONECT      H21    1 O21
CONECT      H15    1 C15
CONECT      H49    1 O49
CONECT      H28    1 C28
CONECT      H17    1 C17
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7N    1 C47
CONECT      H47    1 C47
CONECT      H48    1 O48
CONECT      H6     1 C6
CONECT      H45    1 O45
CONECT      H12    1 C12
CONECT      H46    1 O46
CONECT      H22    1 C22
CONECT      H29    1 C29
CONECT      H2     1 C2
CONECT      H34    1 C34
CONECT      H53    1 O5
CONECT      H36    1 C36
CONECT      H3     1 O3
CONECT      H19    1 C19
CONECT      H7L    1 C23
CONECT      H23    1 C23
CONECT      H11    1 O11
CONECT      H14    1 C14
CONECT      H42    1 C42
CONECT      H81    1 C80
CONECT      H80    1 C80
CONECT      H8A    1 C79
CONECT      H8B    1 C79
CONECT      H69    1 C69
CONECT      H7S    1 C69
CONECT      H75    1 C75
CONECT      H66    1 C66
CONECT      H78    1 C78
CONECT      H79    1 C78
CONECT      H74    1 O74
CONECT      H70    1 C70
CONECT      H73    1 O73
CONECT      H71    1 C71
CONECT      H77    1 O77
CONECT      H72    1 C72
CONECT      H76    1 O76
END   
HET    4J0            148
HETNAM     4J0 (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5
HETNAM   2 4J0 S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyra
HETNAM   3 4J0 n-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,
HETNAM   4 4J0 6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-
HETNAM   5 4J0 2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy
HETNAM   6 4J0 })bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
FORMUL      4J0    C44 H68 N12 O24

RESIDUE   4J1     68
CONECT      C02    4 C03  O01  H1   H2
CONECT      C03    4 C02  C34  O04  H3
CONECT      C05    4 C30  O04  O06  H4
CONECT      C10    4 C09  C11  H5   H6
CONECT      C14    4 C15  N13  H7   H8
CONECT      C07    4 C08  O06  H9   H10
CONECT      C08    4 C07  C09  H11  H12
CONECT      C09    4 C10  C08  H13  H14
CONECT      C12    3 C11  N13  H15
CONECT      C15    4 C14  C16  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      O01    2 C02  H20
CONECT      C11    3 C10  C12  N29
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    3 C17  C27  N19
CONECT      C20    3 C21  C24  N19
CONECT      C21    3 C20  N22  H23
CONECT      C24    3 C20  C26  O25
CONECT      C26    3 C24  C27  H24
CONECT      C27    3 C18  C26  H25
CONECT      C30    4 C05  C32  O31  H26
CONECT      C32    4 C30  C34  O33  H27
CONECT      C34    4 C03  C32  O35  H28
CONECT      N13    3 C14  C12  N28
CONECT      N19    2 C18  C20
CONECT      N22    2 C21  O23
CONECT      N28    2 N13  N29
CONECT      N29    2 C11  N28
CONECT      O04    2 C03  C05
CONECT      O06    2 C05  C07
CONECT      O23    2 N22  H29
CONECT      O25    2 C24  H30
CONECT      O31    2 C30  H31
CONECT      O33    2 C32  H32
CONECT      O35    2 C34  H33
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 O01
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C21
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C30
CONECT      H27    1 C32
CONECT      H28    1 C34
CONECT      H29    1 O23
CONECT      H30    1 O25
CONECT      H31    1 O31
CONECT      H32    1 O33
CONECT      H33    1 O35
END   
HET    4J1             68
HETNAM     4J1 (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]
HETNAM   2 4J1 -5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]buto
HETNAM   3 4J1 xy]-6-(hydroxymethyl)oxane-3,4,5-triol
FORMUL      4J1    C22 H33 N5 O8

RESIDUE   4J2     29
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CZ2  CE2
CONECT      CZ2    3 CZ1  CZ3  HZ2
CONECT      CZ3    3 CZ2  CE4 HZ23
CONECT      CE2    3 CD2  CZ1  CE3
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CZ3  CE3  HE4
CONECT      HE1    1 CE1
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HZ2    1 CZ2
CONECT     HZ23    1 CZ3
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4J2             29
HETNAM     4J2 (2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
FORMUL      4J2    C13 H13 N1 O2

RESIDUE   4J3     10
CONECT      N1     3 S1   H1   H2
CONECT      O2     1 S1
CONECT      N2     3 O1   H4   H3
CONECT      O1     2 N2   S1
CONECT      O3     1 S1
CONECT      S1     4 N1   O2   O1   O3
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 N2
CONECT      H3     1 N2
END   
HET    4J3             10
HETSYN     4J3 Hydroxylamine-O-sulfonamide
HETNAM     4J3 amino(aminooxy)sulfane dioxide
FORMUL      4J3    H4 N2 O3 S1

RESIDUE   4J4     44
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      CAP    4 CAQ  NAO  HAP  HAQ
CONECT      CAQ    3 CAP  CAR  CAG
CONECT      CAS    3 CAR  CAI  HAS
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAM    4 CAN  SG   HAM  HAN
CONECT      CAL    3 CAD  CAK  HAL
CONECT      CAN    3 CAM  OAF  NAO
CONECT      OAF    1 CAN
CONECT      SG     2 CB   CAM
CONECT      NAO    3 CAP  CAN  HAO
CONECT      CAG    3 CAQ  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAS  CAH  CAJ
CONECT      CAJ    3 CAI  CAB  CAK
CONECT      CAB    3 CAJ  FAA  CAC
CONECT      FAA    1 CAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAL  CAC  FAE
CONECT      FAE    1 CAD
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAP
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAM    1 CAM
CONECT      HAN    1 CAM
CONECT      HAL    1 CAL
CONECT      HAO    1 NAO
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4J4             44
HETNAM     4J4 S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxo
HETNAM   2 4J4 ethyl)-L-cysteine
FORMUL      4J4    C18 H18 F2 N2 O3 S1

RESIDUE   4J5     24
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      N      3 CA   H    HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      ND     3 CE   CG   HD
CONECT      CE     3 ND   NH1  NH2
CONECT      CG     4 CB   ND   HG2  HG3
CONECT      NH1    3 CE  HH11 HH12
CONECT      NH2    3 CE  HH21 HH22
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HD     1 ND
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    4J5             24
HETNAM     4J5 amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
FORMUL      4J5    C5 H13 N4 O2 1+

RESIDUE   4J6     53
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAB    4 CAU  H4   H5   H6
CONECT      NAC    3 SBA  H7   H8
CONECT      OAD    1 CAJ
CONECT      OAE    2 CAR  H10
CONECT      OAF    1 SBA
CONECT      OAG    1 SBA
CONECT      OAH    1 CAR
CONECT      OAI    2 CAT  H11
CONECT      CAJ    3 OAD  CAX  H12
CONECT      CAK    4 NAO  CAW  H14  H15
CONECT      CAL    4 NAP  CAV  H16  H17
CONECT      CAM    4 CAV  CAW  H18  H19
CONECT      NAN    3 CAS  CAY  H20
CONECT      NAO    3 CAK  CAV  H21
CONECT      NAP    3 CAL  SBA  H23
CONECT      SAQ    2 CAW  CAZ
CONECT      CAR    3 OAE  OAH  CAS
CONECT      CAS    3 NAN  CAR  CAZ
CONECT      CAT    4 CAA  OAI  CAX  H24
CONECT      CAU    4 CAB  CAY  CAZ  H25
CONECT      CAV    4 CAL  CAM  NAO  H26
CONECT      CAW    4 CAK  CAM  SAQ  H27
CONECT      CAX    4 CAJ  CAT  CAY  H28
CONECT      CAY    4 NAN  CAU  CAX  H29
CONECT      CAZ    3 SAQ  CAS  CAU
CONECT      SBA    4 NAC  OAF  OAG  NAP
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H10    1 OAE
CONECT      H11    1 OAI
CONECT      H12    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 NAN
CONECT      H21    1 NAO
CONECT      H23    1 NAP
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CAV
CONECT      H27    1 CAW
CONECT      H28    1 CAX
CONECT      H29    1 CAY
END   
HET    4J6             53
HETSYN     4J6 Doripenem(open form, pyrroline tautomer form 1, SP2 con
HETSYN   2 4J6 nection to Thio)
HETNAM     4J6 (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-
HETNAM   2 4J6 3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}s
HETNAM   3 4J6 ulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
FORMUL      4J6    C15 H26 N4 O6 S2

RESIDUE   4J7     68
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C8   H2
CONECT      O16    1 S15
CONECT      C11    3 C12  C10  S15
CONECT      C22    3 C21  C23  H3
CONECT      C21    3 C22  N26  C20
CONECT      C23    3 C22  C24  H4
CONECT      C24    3 C23  C19  H5
CONECT      C37    4 O36  H6   H7   H8
CONECT      O36    2 C37  C5
CONECT      C5     3 O36  C4   C6
CONECT      C4     3 C5   N29  N3
CONECT      N29    3 C4   C30  H9
CONECT      C30    3 N29  N31  C34
CONECT      N31    3 C30  N32  H10
CONECT      N32    2 N31  C33
CONECT      C33    3 N32  C35  C34
CONECT      C35    4 C33  H11  H12  H13
CONECT      C34    3 C30  C33  H14
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   S7   N1
CONECT      S7     2 C2   C8
CONECT      C8     3 C13  S7   C9
CONECT      C9     3 C8   F14  C10
CONECT      F14    1 C9
CONECT      C10    3 C11  C9   H15
CONECT      S15    4 O16  C11  O17  C18
CONECT      O17    1 S15
CONECT      C18    4 S15  C19  H16  H17
CONECT      C19    3 C24  C18  C20
CONECT      N26    3 C21  O27  O28
CONECT      O27    1 N26
CONECT      O28    1 N26
CONECT      C20    3 C21  C19  F25
CONECT      F25    1 C20
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N38
CONECT      N38    3 C6   C43  C39
CONECT      C43    4 N38  C42  H18  H19
CONECT      C42    4 C43  O41  H20  H21
CONECT      O41    2 C42  C40
CONECT      C40    4 O41  C39  H22  H23
CONECT      C39    4 N38  C40  H24  H25
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C37
CONECT      H9     1 N29
CONECT      H10    1 N31
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C35
CONECT      H14    1 C34
CONECT      H15    1 C10
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C39
CONECT      H25    1 C39
END   
HET    4J7             68
HETNAM     4J7 2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl
HETNAM   2 4J7 }sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(mo
HETNAM   3 4J7 rpholin-4-yl)pyrimidin-4-amine
FORMUL      4J7    C26 H25 F2 N7 O6 S2

RESIDUE   4J8     20
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 S    C3   C5
CONECT      C6     3 C1   C5   H2
CONECT      O1     1 S
CONECT      S      4 C4   O1   O    N
CONECT      O      1 S
CONECT      N      3 S    H3   H4
CONECT      C3     3 C2   C4   H5
CONECT      C5     3 C4   C6   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    4J8             20
HETNAM     4J8 4-methylbenzenesulfonamide
FORMUL      4J8    C7 H9 N1 O2 S1

RESIDUE   4J9    136
CONECT      C14    4 C6   C7   N13  H42
CONECT      C6     4 C14  C8   O9   H37
CONECT      C11    3 C10  C3   N12
CONECT      C7     4 C14  C2   O5   H38
CONECT      C8     4 C6   O33  H39  H40
CONECT      C10    4 C11  C2   O9   H41
CONECT      N1     2 N4   N12
CONECT      C3     3 C11  N4   H35
CONECT      C2     4 C7   C10  O32  H34
CONECT      N4     3 N1   C3   C59
CONECT      O5     2 C7   H36
CONECT      O9     2 C6   C10
CONECT      N12    2 C11  N1
CONECT      N13    3 C14  C15  N18
CONECT      C15    3 N13  C16  H43
CONECT      C16    3 C15  N17  C19
CONECT      N17    2 C16  N18
CONECT      N18    2 N13  N17
CONECT      C19    4 C16  O20  H45  H44
CONECT      O20    2 C19  C22
CONECT      O21    2 C22  C24
CONECT      C22    4 O20  O21  C27  H46
CONECT      C23    4 C24  O25  C28  H47
CONECT      C24    4 O21  C23  C29  H48
CONECT      O25    2 C23  H49
CONECT      O26    2 C28  H50
CONECT      C27    4 C22  C28  O30  H51
CONECT      C28    4 C23  O26  C27  H52
CONECT      C29    4 C24  O31  H53  H54
CONECT      O30    2 C27  H55
CONECT      O31    2 C29  H56
CONECT      O32    2 C2   H57
CONECT      O33    2 C8   H58
CONECT      C59    4 N4   C61  C62  H60
CONECT      C61    4 C59  C64  O72  H75
CONECT      C62    4 C59  O70  C71  H76
CONECT      C63    3 N66  C69  C86
CONECT      C64    4 C61  C68  O73  H77
CONECT      N65    3 N67  C68  C69
CONECT      N66    2 C63  N67
CONECT      N67    2 N65  N66
CONECT      C68    4 C64  N65  O70  H78
CONECT      C69    3 C63  N65  H79
CONECT      O70    2 C62  C68
CONECT      C71    4 C62  O74  H80  H81
CONECT      O72    2 C61  H82
CONECT      O73    2 C64  H83
CONECT      O74    2 C71  H84
CONECT      O85    2 C86  C93
CONECT      C86    4 C63  O85  C95  H87
CONECT      O88    2 C96 H114
CONECT      O89    2 C95 H115
CONECT      N90    3 C92  N97  CA0
CONECT      O91    2 C94 H116
CONECT      C92    4 N90  C93  C96 H117
CONECT      C93    4 O85  C92  C94 H118
CONECT      C94    4 O91  C93 H119 H120
CONECT      C95    4 C86  O89  C96 H121
CONECT      C96    4 O88  C92  C95 H122
CONECT      N97    2 N90  N98
CONECT      N98    2 N97  C99
CONECT      C99    3 N98  CA0  CA1
CONECT      CA0    3 N90  C99 H123
CONECT      CA1    4 C99  OA2 H125 H124
CONECT      OA2    2 CA1  CA8
CONECT      OA3    2 CA4  CA8
CONECT      CA4    4 OA3  CA5  CB3 H126
CONECT      CA5    4 CA4  CA6  OB1 H127
CONECT      CA6    4 CA5  CA7  OB0 H128
CONECT      CA7    4 CA6  CA8  OA9 H129
CONECT      CA8    4 OA2  OA3  CA7 H130
CONECT      OA9    2 CA7 H131
CONECT      OB0    2 CA6 H132
CONECT      OB1    2 CA5 H133
CONECT      OB2    2 CB3 H134
CONECT      CB3    4 CA4  OB2 H135 H136
CONECT      H42    1 C14
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 C8
CONECT      H40    1 C8
CONECT      H41    1 C10
CONECT      H35    1 C3
CONECT      H34    1 C2
CONECT      H36    1 O5
CONECT      H43    1 C15
CONECT      H45    1 C19
CONECT      H44    1 C19
CONECT      H46    1 C22
CONECT      H47    1 C23
CONECT      H48    1 C24
CONECT      H49    1 O25
CONECT      H50    1 O26
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C29
CONECT      H54    1 C29
CONECT      H55    1 O30
CONECT      H56    1 O31
CONECT      H57    1 O32
CONECT      H58    1 O33
CONECT      H60    1 C59
CONECT      H75    1 C61
CONECT      H76    1 C62
CONECT      H77    1 C64
CONECT      H78    1 C68
CONECT      H79    1 C69
CONECT      H80    1 C71
CONECT      H81    1 C71
CONECT      H82    1 O72
CONECT      H83    1 O73
CONECT      H84    1 O74
CONECT      H87    1 C86
CONECT     H114    1 O88
CONECT     H115    1 O89
CONECT     H116    1 O91
CONECT     H117    1 C92
CONECT     H118    1 C93
CONECT     H119    1 C94
CONECT     H120    1 C94
CONECT     H121    1 C95
CONECT     H122    1 C96
CONECT     H123    1 CA0
CONECT     H125    1 CA1
CONECT     H124    1 CA1
CONECT     H126    1 CA4
CONECT     H127    1 CA5
CONECT     H128    1 CA6
CONECT     H129    1 CA7
CONECT     H130    1 CA8
CONECT     H131    1 OA9
CONECT     H132    1 OB0
CONECT     H133    1 OB1
CONECT     H134    1 OB2
CONECT     H135    1 CB3
CONECT     H136    1 CB3
END   
HET    4J9            136
HETNAM     4J9 (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5
HETNAM   2 4J9 S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyra
HETNAM   3 4J9 n-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,
HETNAM   4 4J9 6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-
HETNAM   5 4J9 2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis
HETNAM   6 4J9 [6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
FORMUL      4J9    C40 H60 N12 O24

RESIDUE   4JA     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C3' H5''  H5'
CONECT      C3'    4 C5'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O1  H2''  H2'
CONECT      O1     2 C1   C2'
CONECT      O3'    2 C3' HO3'
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT     HOP2    1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    4JA             39
HETSYN     4JA (2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl d
HETSYN   2 4JA ihydrogen phosphate; (2S)-3-[(6-deoxy-D-glucosyl)oxy]-2
HETSYN   3 4JA -hydroxypropyl dihydrogen phosphate; (2S)-3-[(6-deoxy-g
HETSYN   4 4JA lucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
HETNAM     4JA (2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypr
HETNAM   2 4JA opyl dihydrogen phosphate
FORMUL      4JA    C9 H19 O10 P1

RESIDUE   4JC     23
CONECT      O1     1 S
CONECT      S      4 O1   O    N    C5
CONECT      O      1 S
CONECT      N      3 S    H1   H2
CONECT      C5     3 S    C4   C6
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C2   H6
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   C    H7   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    4JC             23
HETNAM     4JC 4-ethylbenzenesulfonamide
FORMUL      4JC    C8 H11 N1 O2 S1

RESIDUE   4JE     26
CONECT      C1     4 C2   C    H1   H2
CONECT      C5     3 C6   C4   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C8     3 C3   C7   H6
CONECT      C3     3 C2   C8   C4
CONECT      O1     1 S
CONECT      S      4 O1   O    N    C6
CONECT      O      1 S
CONECT      N      3 S    H7   H8
CONECT      C6     3 C5   S    C7
CONECT      C4     3 C5   C3   H9
CONECT      C7     3 C8   C6   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C8
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H9     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    4JE             26
HETNAM     4JE 4-propylbenzenesulfonamide
FORMUL      4JE    C9 H13 N1 O2 S1

RESIDUE   4JF    188
CONECT      C1     3 C2   C6   H7
CONECT      C2     3 C1   C3   O17
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O15
CONECT      C6     3 C1   C5   H8
CONECT      C9     3 C4   C11  O13
CONECT      C10    3 C3   C12  O14
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C10  C11  C21
CONECT      O13    1 C9
CONECT      O14    1 C10
CONECT      O15    2 C5   H16
CONECT      O17    2 C2   H18
CONECT      C19    3 C11  C20  C22
CONECT      C20    4 C19  C21  C29  H1
CONECT      C21    3 C12  C20  N23
CONECT      C22    3 C19  C26  O38
CONECT      N23    3 C21  N24  H2
CONECT      N24    3 N23  H3   H4
CONECT      O25    2 C29  C78
CONECT      C26    4 C22  C28  C39  H27
CONECT      C28    4 C26  C29  C31  O2D
CONECT      C29    4 C20  O25  C28  H30
CONECT      C31    4 C28  C34  H33  H32
CONECT      C34    4 C31  H37  H35  H36
CONECT      O38    1 C22
CONECT      C39    4 C26  C41  C42  H40
CONECT      C41    3 C39  O43  C44
CONECT      C42    4 C39  C46  C48  O1D
CONECT      O43    1 C41
CONECT      C44    3 C41  C45  C58
CONECT      C45    3 C44  C46  C56
CONECT      C46    4 C42  C45  O55  H47
CONECT      C48    4 C42  C51  H50  H49
CONECT      C51    4 C48  H53  H52  H54
CONECT      O55    2 C46  C4A
CONECT      C56    3 C45  C57  N75
CONECT      C57    4 C56  C58  C59  H5
CONECT      C58    3 C44  C57  C60
CONECT      C59    3 C57  O61  C67
CONECT      C60    3 C58  O62  C66
CONECT      O61    1 C59
CONECT      O62    1 C60
CONECT      C63    4 C64  C68  H69  H6
CONECT      C64    3 C63  C65  H70
CONECT      C65    3 C64  C66  O71
CONECT      C66    4 C60  C65  C67  H9
CONECT      C67    3 C59  C66  C68
CONECT      C68    3 C63  C67  O73
CONECT      O71    2 C65  H72
CONECT      O73    2 C68  H74
CONECT      N75    3 C56  N76  H10
CONECT      N76    3 N75  H11  H12
CONECT      C77    4 C81  O88  C89  H82
CONECT      C78    4 O25  C79  O88  H87
CONECT      C79    4 C78  C80  H84  H83
CONECT      C80    4 C79  C81  O94  H85
CONECT      C81    4 C77  C80  N93  H86
CONECT      O88    2 C77  C78
CONECT      C89    4 C77  H92  H91  H90
CONECT      N93    3 C81  C96  C0A
CONECT      O94    2 C80  H95
CONECT      C96    4 N93  H97  H98  H99
CONECT      C0A    4 N93  H2A  H1A  H3A
CONECT      C4A    4 O55  C5A  O5B  H1B
CONECT      C5A    4 C4A  C6A  H0B  H9A
CONECT      C6A    4 C5A  C7A  O6B  H4B
CONECT      C7A    4 C6A  C8A  N8B  H2B
CONECT      C8A    4 C7A  O5B  C7C  H3B
CONECT      O5B    2 C4A  C8A
CONECT      O6B    2 C6A  H7B
CONECT      N8B    3 C7A  C9B  C3C
CONECT      C9B    4 N8B  H0C  H2C  H1C
CONECT      C3C    4 N8B  H5C  H6C  H4C
CONECT      C7C    4 C8A  H9C  H0D  H8C
CONECT      O1D    2 C42  C6F
CONECT      O2D    2 C28  C3D
CONECT      C3D    4 O2D  C4D  O4E  H5D
CONECT      C4D    4 C3D  C6D  H7D  H8D
CONECT      C6D    4 C4D  C0E  O1F  H1E
CONECT      C9D    4 C0E  O4E  C5E  H2E
CONECT      C0E    4 C6D  C9D  O9E  H3E
CONECT      O4E    2 C3D  C9D
CONECT      C5E    4 C9D  H7E  H8E  H6E
CONECT      O9E    2 C0E  H0F
CONECT      O1F    2 C6D  C2F
CONECT      C2F    4 O1F  H4F  H3F  H5F
CONECT      C6F    4 O1D  C7F  O7G  H8F
CONECT      C7F    4 C6F  C9F  H1G  H0G
CONECT      C9F    4 C7F  C3G  O0H  H4G
CONECT      C2G    4 C3G  O7G  C5H  H5G
CONECT      C3G    4 C9F  C2G  O8G  H6G
CONECT      O7G    2 C6F  C2G
CONECT      O8G    2 C3G  H9G
CONECT      O0H    2 C9F  C1H
CONECT      C1H    4 O0H  H3H  H2H  H4H
CONECT      C5H    4 C2G  H6H  H7H  H8H
CONECT      H7     1 C1
CONECT      H8     1 C6
CONECT      H16    1 O15
CONECT      H18    1 O17
CONECT      H1     1 C20
CONECT      H2     1 N23
CONECT      H3     1 N24
CONECT      H4     1 N24
CONECT      H27    1 C26
CONECT      H30    1 C29
CONECT      H33    1 C31
CONECT      H32    1 C31
CONECT      H37    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H40    1 C39
CONECT      H47    1 C46
CONECT      H50    1 C48
CONECT      H49    1 C48
CONECT      H53    1 C51
CONECT      H52    1 C51
CONECT      H54    1 C51
CONECT      H5     1 C57
CONECT      H69    1 C63
CONECT      H6     1 C63
CONECT      H70    1 C64
CONECT      H9     1 C66
CONECT      H72    1 O71
CONECT      H74    1 O73
CONECT      H10    1 N75
CONECT      H11    1 N76
CONECT      H12    1 N76
CONECT      H82    1 C77
CONECT      H87    1 C78
CONECT      H84    1 C79
CONECT      H83    1 C79
CONECT      H85    1 C80
CONECT      H86    1 C81
CONECT      H92    1 C89
CONECT      H91    1 C89
CONECT      H90    1 C89
CONECT      H95    1 O94
CONECT      H97    1 C96
CONECT      H98    1 C96
CONECT      H99    1 C96
CONECT      H2A    1 C0A
CONECT      H1A    1 C0A
CONECT      H3A    1 C0A
CONECT      H1B    1 C4A
CONECT      H0B    1 C5A
CONECT      H9A    1 C5A
CONECT      H4B    1 C6A
CONECT      H2B    1 C7A
CONECT      H3B    1 C8A
CONECT      H7B    1 O6B
CONECT      H0C    1 C9B
CONECT      H2C    1 C9B
CONECT      H1C    1 C9B
CONECT      H5C    1 C3C
CONECT      H6C    1 C3C
CONECT      H4C    1 C3C
CONECT      H9C    1 C7C
CONECT      H0D    1 C7C
CONECT      H8C    1 C7C
CONECT      H5D    1 C3D
CONECT      H7D    1 C4D
CONECT      H8D    1 C4D
CONECT      H1E    1 C6D
CONECT      H2E    1 C9D
CONECT      H3E    1 C0E
CONECT      H7E    1 C5E
CONECT      H8E    1 C5E
CONECT      H6E    1 C5E
CONECT      H0F    1 O9E
CONECT      H4F    1 C2F
CONECT      H3F    1 C2F
CONECT      H5F    1 C2F
CONECT      H8F    1 C6F
CONECT      H1G    1 C7F
CONECT      H0G    1 C7F
CONECT      H4G    1 C9F
CONECT      H5G    1 C2G
CONECT      H6G    1 C3G
CONECT      H9G    1 O8G
CONECT      H3H    1 C1H
CONECT      H2H    1 C1H
CONECT      H4H    1 C1H
CONECT      H6H    1 C5H
CONECT      H7H    1 C5H
CONECT      H8H    1 C5H
END   
HET    4JF            188
HETSYN     4JF Lomaiviticin A
HETNAM     4JF (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-
HETNAM   2 4JF 3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diet
HETNAM   3 4JF hyl-11,11 '-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,
HETNAM   4 4JF 5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethyla
HETNAM   5 4JF mino)-beta-L-arabino -hexopyranosyl]oxy}[2,2',3,3',4,4'
HETNAM   6 4JF ,5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-
HETNAM   7 4JF bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-
HETNAM   8 4JF L-arabino-hexopyranoside
FORMUL      4JF    C68 H90 N6 O24

RESIDUE   4JG     34
CONECT      O3     1 C1
CONECT      C1     3 O3   C2   C4
CONECT      C2     4 C1   H1   H2   H3
CONECT      C4     3 C1   C8   S5
CONECT      C8     3 C4   C9   N7
CONECT      C9     4 C8   H4   H5   H6
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   S5   N10
CONECT      S5     2 C4   C6
CONECT      N10    3 C6   C11  H7
CONECT      C11    3 N10  C16  C12
CONECT      C16    3 C11  C15  H8
CONECT      C15    3 C16  C20  C14
CONECT      C20    3 C15  C19  H9
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C19  C17  H11
CONECT      C17    3 C18  C14  H12
CONECT      C14    3 C15  C17  C13
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N10
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C12
END   
HET    4JG             34
HETSYN     4JG 1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethano
HETSYN   2 4JG ne
HETNAM     4JG 1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]e
HETNAM   2 4JG thanone
FORMUL      4JG    C16 H14 N2 O1 S1

RESIDUE   4JH     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 C1   C5   H4
CONECT      BR     1 C5
CONECT      C      4 C1   N    H5   H6
CONECT      N      3 C    H7   H8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 N
CONECT      H8     1 N
END   
HET    4JH             17
HETNAM     4JH 1-(3-bromophenyl)methanamine
FORMUL      4JH    C7 H8 Br1 N1

RESIDUE   4JI     57
CONECT      CAA    3 CAB  CAC  CAG
CONECT      CAB    3 CAA  CAD  H1
CONECT      CAC    3 CAA  CAE  CAQ
CONECT      CAD    3 CAB  CAF  OAS
CONECT      CAE    3 CAC  CAF  H2
CONECT      CAF    3 CAD  CAE  OAR
CONECT      CAG    3 CAA  CAH  OAJ
CONECT      CAH    3 CAG  CAI  H3
CONECT      CAI    3 CAH  CAK  H5
CONECT      CAK    3 CAI  CAN  CAP
CONECT      CAL    3 CAM  CAN  H7
CONECT      CAM    3 CAL  CAO  H8
CONECT      CAN    3 CAK  CAL  OAX
CONECT      CAO    3 CAM  CAP  OAV
CONECT      CAP    3 CAK  CAO  H9
CONECT      CAQ    4 CAC  CAZ  H10  H11
CONECT      CAT    4 OAR  H12  H13  H14
CONECT      CAU    4 OAS  H15  H16  H17
CONECT      CAW    4 OAV  H18  H19  H20
CONECT      CAY    4 OAX  H21  H22  H23
CONECT      CAZ    4 CAQ  NBA  H24  H25
CONECT      CBB    3 CBD  NBA  OBC
CONECT      CBD    4 CBB  H26  H27  H28
CONECT      NBA    3 CAZ  CBB  H29
CONECT      OAJ    1 CAG
CONECT      OAR    2 CAF  CAT
CONECT      OAS    2 CAD  CAU
CONECT      OAV    2 CAO  CAW
CONECT      OAX    2 CAN  CAY
CONECT      OBC    1 CBB
CONECT      H1     1 CAB
CONECT      H2     1 CAE
CONECT      H3     1 CAH
CONECT      H5     1 CAI
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAU
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAW
CONECT      H19    1 CAW
CONECT      H20    1 CAW
CONECT      H21    1 CAY
CONECT      H22    1 CAY
CONECT      H23    1 CAY
CONECT      H24    1 CAZ
CONECT      H25    1 CAZ
CONECT      H26    1 CBD
CONECT      H27    1 CBD
CONECT      H28    1 CBD
CONECT      H29    1 NBA
END   
HET    4JI             57
HETNAM     4JI N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-d
HETNAM   2 4JI imethoxy-phenyl]ethyl]ethanamide
FORMUL      4JI    C23 H27 N O6

RESIDUE   4JJ     16
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   N1   C
CONECT      CL     1 C3
CONECT      N1     3 C5   H4   H5
CONECT      C      3 C1   C5   N
CONECT      N      3 C    H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    4JJ             16
HETNAM     4JJ 4-chlorobenzene-1,2-diamine
FORMUL      4JJ    C6 H7 Cl1 N2

RESIDUE   4JK     28
CONECT      CH     4 CZ   OH  HH1C HH2C
CONECT      CZ     3 CH   NH   NE
CONECT      NH     2 CZ   HA
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HB
CONECT      C      3 CA   OA2  OA1
CONECT      OA2    1 C
CONECT      OA1    2 C    HA1
CONECT      N      3 CA   HN1  HN2
CONECT      OH     2 CH   HH
CONECT     HH1C    1 CH
CONECT     HH2C    1 CH
CONECT      HH     1 OH
CONECT      HA     1 NH
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 OA1
END   
HET    4JK             28
HETNAM     4JK (S)-2-AMINO-5-(2-HYDROXYACETIMIDAMIDO)PENTANOIC ACID
FORMUL      4JK    C7 H15 N3 O3

RESIDUE   4JL     16
CONECT      CL     1 C4
CONECT      C4     3 CL   C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   O    H5   H6
CONECT      O      2 C    H7
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 O
END   
HET    4JL             16
HETNAM     4JL (4-chlorophenyl)methanol
FORMUL      4JL    C7 H7 Cl1 O1

RESIDUE   4JM     18
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      N      3 C4   H5   H6
CONECT      S      2 C1   C
CONECT      C      4 S    H7   H8   H9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    4JM             18
HETNAM     4JM 4-(methylsulfanyl)aniline
FORMUL      4JM    C7 H9 N1 S1

RESIDUE   4JN     13
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   N1   BR
CONECT      C4     3 N1   C    H2
CONECT      N1     2 C3   C4
CONECT      C1     3 C2   C    H3
CONECT      BR     1 C3
CONECT      C      3 C4   C1   N
CONECT      N      3 C    H4   H5
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 N
END   
HET    4JN             13
HETNAM     4JN 6-bromopyridin-3-amine
FORMUL      4JN    C5 H5 Br1 N2

RESIDUE   4JO     16
CONECT      BR     1 C5
CONECT      C5     3 BR   C1   C4
CONECT      C1     3 C5   C    N
CONECT      C      4 C1   H1   H2   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   N    N1
CONECT      N      2 C1   C2
CONECT      N1     3 C2   H6   H7
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 N1
END   
HET    4JO             16
HETNAM     4JO 5-bromo-6-methylpyridin-2-amine
FORMUL      4JO    C6 H7 Br1 N2

RESIDUE   4JP     15
CONECT      C01    3 C02  C09  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  N07  H4
CONECT      N07    3 C03  C06  H5
CONECT      N08    2 C04  C09
CONECT      C09    3 C01  N08  H6
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C09
END   
HET    4JP             15
HETNAM     4JP 1H-pyrrolo[3,2-b]pyridine
FORMUL      4JP    C7 H6 N2

RESIDUE   4JQ     19
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   O
CONECT      C4     3 C5   O1   O
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C3   C6   C8
CONECT      C8     3 C7   C    H5
CONECT      O1     1 C4
CONECT      O      2 C3   C4
CONECT      C      3 C1   C8   N
CONECT      N      3 C    H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    4JQ             19
HETNAM     4JQ 6-amino-2H-chromen-2-one
FORMUL      4JQ    C9 H7 N1 O2

RESIDUE   4JR     58
CONECT      N1     3 C4   C1   C2
CONECT      N3     3 C5   C6   C25
CONECT      C4     3 N1   C5   N2
CONECT      C5     4 N3   C4   H2   H3
CONECT      C6     4 N3   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C24  C11  C9
CONECT      C10    4 C9   N4   H8   H9
CONECT      C13    3 C12  C14  H10
CONECT      C15    3 C14  C16  C18
CONECT      C17    3 C12  C16  H11
CONECT      C20    3 C21  C19  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C24    4 C8   C25  H15  H16
CONECT      C1     4 N1   H17  H18  H19
CONECT      C2     3 N1   C3   H20
CONECT      C3     3 C2   N2   H21
CONECT      N2     2 C4   C3
CONECT      C25    4 N3   C24  H22  H23
CONECT      C11    3 C8   O    N4
CONECT      O      1 C11
CONECT      C9     4 C8   C10  H24  H25
CONECT      N4     3 C10  C11  C12
CONECT      C12    3 C13  C17  N4
CONECT      C14    3 C13  C15  H26
CONECT      C16    3 C15  C17  H27
CONECT      C18    3 C15  C23  C19
CONECT      C23    3 C22  C18  H28
CONECT      C19    3 C20  C18  H29
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C19
END   
HET    4JR             58
HETNAM     4JR 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]
HETNAM   2 4JR -2,8-diazaspiro[4.5]decan-1-one
FORMUL      4JR    C25 H28 N4 O1

RESIDUE   4JS     27
CONECT      N1     2 C5   C4
CONECT      C11    3 C3   C10  H1
CONECT      C5     3 N1   C6   C10
CONECT      C4     3 N1   C3   H2
CONECT      C3     3 C11  C4   N
CONECT      C6     3 C5   C7   H3
CONECT      C1     4 C2   C    H4   H5
CONECT      C2     3 C1   O    N
CONECT      C9     3 C8   C10  H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      O      1 C2
CONECT      C      4 C1   H9   H10  H11
CONECT      N      3 C3   C2   H12
CONECT      C10    3 C11  C5   C9
CONECT      H1     1 C11
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N
END   
HET    4JS             27
HETSYN     4JS N-(quinolin-3-yl)prop-2-enamide, bound form
HETNAM     4JS N-(quinolin-3-yl)propanamide
FORMUL      4JS    C12 H12 N2 O1

RESIDUE   4JT     19
CONECT      C10    3 C11  C8   H1
CONECT      C11    3 C10  C9   H2
CONECT      C8     3 C10  C4   H3
CONECT      C9     3 C11  C5   H4
CONECT      C4     3 C8   C5   N1
CONECT      C5     3 C9   C4   S2
CONECT      C3     3 C6   N1   N7
CONECT      C6     4 C3   S2   H5   H6
CONECT      N1     2 C4   C3
CONECT      N7     3 C3   H7   H8
CONECT      S2     2 C5   C6
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 N7
END   
HET    4JT             19
HETNAM     4JT 2H-1,4-benzothiazin-3-amine
FORMUL      4JT    C8 H8 N2 S1

RESIDUE   4JU     23
CONECT      N1     3 C5   H1   H2
CONECT      C5     4 N1   C6   C4   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 C3   C1   C7   H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C7     4 C6   C2   H15  H16
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C7
CONECT      H16    1 C7
END   
HET    4JU             23
HETNAM     4JU trans-4-methylcyclohexanamine
FORMUL      4JU    C7 H15 N1

RESIDUE   4JV     37
CONECT      C11    3 C5   C8   H1
CONECT      C18    3 C16  C20  H2
CONECT      C19    3 C17  C20  H3
CONECT      C16    3 C18  C15  H4
CONECT      C17    3 C19  C15  H5
CONECT      C5     3 C11  C2   H6
CONECT      C8     3 C11  C3   H7
CONECT      C1     3 C2   C3   C4
CONECT      C20    3 C18  C19  C21
CONECT      C15    3 C16  C17  C13
CONECT      C2     3 C5   C1   N6
CONECT      C3     3 C8   C1   O7
CONECT      C4     3 C1   N9   N10
CONECT      C12    3 N6   N9   N14
CONECT      C21    4 C20  H8   H9   H10
CONECT      C13    4 C15  O7   H11  H12
CONECT      N6     2 C2   C12
CONECT      N9     2 C4   C12
CONECT      N10    3 C4   H13  H14
CONECT      N14    3 C12  H15  H16
CONECT      O7     2 C3   C13
CONECT      H1     1 C11
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 N10
CONECT      H14    1 N10
CONECT      H15    1 N14
CONECT      H16    1 N14
END   
HET    4JV             37
HETNAM     4JV 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
FORMUL      4JV    C16 H16 N4 O1

RESIDUE   4JW     35
CONECT      C20    3 C18  C19  H1
CONECT      C18    3 C20  C15  H2
CONECT      C19    3 C20  C14  H3
CONECT      C17    3 C16  C13  H4
CONECT      C16    3 C17  C12  H5
CONECT      C15    3 C18  C10  H6
CONECT      C14    3 C19  C10  H7
CONECT      C13    3 C17  C8   H8
CONECT      C12    3 C16  C6   H9
CONECT      C10    3 C15  C14  N4
CONECT      C8     3 C13  C6   O5
CONECT      C6     3 C12  C8   O3
CONECT      C1     3 C2   N4   O9
CONECT      C7     4 C2   O5   H10  H11
CONECT      C2     4 C1   C7   O3   H12
CONECT      C11    4 N4   H13  H14  H15
CONECT      N4     3 C10  C1   C11
CONECT      O9     1 C1
CONECT      O5     2 C8   C7
CONECT      O3     2 C6   C2
CONECT      H1     1 C20
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C2
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
END   
HET    4JW             35
HETNAM     4JW (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-c
HETNAM   2 4JW arboxamide
FORMUL      4JW    C16 H15 N1 O3

RESIDUE   4JX     49
CONECT      C1     4 C2   H12  H13  H11
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C9   C11  C6
CONECT      C9     3 C8   N10  H9
CONECT      C11    3 C8   O12  N13
CONECT      C14    4 C15  C19  N13  H14
CONECT      C15    4 C14  C16  C23  H15
CONECT      C16    4 C15  C17 H162 H161
CONECT      C19    4 C14  C20  C18  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  O24
CONECT      C22    4 C21  C17 H222 H221
CONECT      C4     3 C3   N5   C25
CONECT      N5     3 C4   C6   N10
CONECT      C6     3 C8   N5   N7
CONECT      N7     2 C2   C6
CONECT      N10    2 C9   N5
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H1
CONECT      C17    4 C16  C22  C18  H17
CONECT      C18    4 C19  C17 H182 H181
CONECT      C23    4 C15  C21 H232 H231
CONECT      O24    2 C21  H24
CONECT      C25    4 C4  H251 H252 H253
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H1     1 N13
CONECT      H17    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    4JX             49
HETNAM     4JX N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-
HETNAM   2 4JX 2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxami
HETNAM   3 4JX de
FORMUL      4JX    C19 H24 N4 O2

RESIDUE   4JY     66
CONECT      C13    3 C16  C12  C14
CONECT      C16    3 C13  N18  N19
CONECT      C15    3 C10  C14  H44
CONECT      C22    4 C23  O21  H49  H48
CONECT      C23    4 C22  H51  H52  H50
CONECT      C24    4 O17  C25  C26  H53
CONECT      C11    3 C12  C10  H41
CONECT      C12    3 C13  C11  H42
CONECT      C34    3 C33  C35  H64
CONECT      C33    3 C34  C32  H63
CONECT      N1     3 C2   C10  H37
CONECT      C2     4 N1   C3   C4   H38
CONECT      C3     3 C2   C5   C9
CONECT      C4     3 C2   N27  N30
CONECT      C5     3 C3   C6   F20
CONECT      C6     3 C5   C7   O17
CONECT      C7     3 C6   C8   H39
CONECT      C8     3 C7   C9   O21
CONECT      C9     3 C3   C8   H40
CONECT      C10    3 C15  C11  N1
CONECT      C14    3 C13  C15  H43
CONECT      O17    2 C24  C6
CONECT      N18    3 C16  H45  H3
CONECT      N19    2 C16  H47
CONECT      F20    1 C5
CONECT      O21    2 C22  C8
CONECT      C25    4 C24  H56  H55  H54
CONECT      C26    4 C24  H57  H59  H58
CONECT      N27    3 C4   C28  H60
CONECT      C28    3 N27  C29  H61
CONECT      C29    3 C28  N30  C31
CONECT      N30    2 C4   C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C33  C31  H62
CONECT      C35    3 C34  C36  H65
CONECT      C36    3 C31  C35  H66
CONECT      H44    1 C15
CONECT      H49    1 C22
CONECT      H48    1 C22
CONECT      H51    1 C23
CONECT      H52    1 C23
CONECT      H50    1 C23
CONECT      H53    1 C24
CONECT      H41    1 C11
CONECT      H42    1 C12
CONECT      H64    1 C34
CONECT      H63    1 C33
CONECT      H37    1 N1
CONECT      H38    1 C2
CONECT      H39    1 C7
CONECT      H40    1 C9
CONECT      H43    1 C14
CONECT      H45    1 N18
CONECT      H47    1 N19
CONECT      H56    1 C25
CONECT      H55    1 C25
CONECT      H54    1 C25
CONECT      H57    1 C26
CONECT      H59    1 C26
CONECT      H58    1 C26
CONECT      H60    1 N27
CONECT      H61    1 C28
CONECT      H62    1 C32
CONECT      H65    1 C35
CONECT      H66    1 C36
CONECT      H3     1 N18
END   
HET    4JY             66
HETNAM     4JY 4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-
HETNAM   2 4JY (4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboxim
HETNAM   3 4JY idamide
FORMUL      4JY    C28 H30 F1 N5 O2

RESIDUE   4JZ     60
CONECT      C4     4 C24  H4   H4A  H4B
CONECT      C7     3 C9   C16  H7
CONECT      C6     3 C18  C5   H6
CONECT      C9     3 C7   C17  H9
CONECT      C13    3 C20  C22  H13
CONECT      C20    3 C13  C24  N28
CONECT      C21    3 C12  N25  N29
CONECT      C8     3 C16  C10  H8
CONECT      C18    3 C6   C14  O33
CONECT      C16    3 C7   C8   C1
CONECT      C19    3 C12  C15  N27
CONECT      C1     4 C16  H1   H1A  H1B
CONECT      C2     4 C24  H2   H2A  H2B
CONECT      C3     4 C24  H3   H3A  H3B
CONECT      C5     3 C6   C11  H5
CONECT      C10    3 C8   C17  H10
CONECT      C11    3 C5   N26  H11
CONECT      C12    3 C21  C19  H12
CONECT      C14    3 C18  N26  H14
CONECT      C15    4 C19  O33  H15 H15A
CONECT      C17    3 C9   C10  N31
CONECT      C22    3 C13  N30  N31
CONECT      C23    3 N29  N30  O32
CONECT      C24    4 C4   C20  C2   C3
CONECT      N25    3 C21  N27 HN25
CONECT      N26    2 C11  C14
CONECT      N27    2 C19  N25
CONECT      N28    3 C20  N31 HN28
CONECT      N29    3 C21  C23 HN29
CONECT      N30    2 C22  C23
CONECT      N31    3 C17  C22  N28
CONECT      O32    1 C23
CONECT      O33    2 C18  C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN25    1 N25
CONECT     HN28    1 N28
CONECT     HN29    1 N29
END   
HET    4JZ             60
HETNAM     4JZ 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyraz
HETNAM   2 4JZ ol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol
HETNAM   3 4JZ -5-yl}urea
FORMUL      4JZ    C24 H27 N7 O2

RESIDUE   4K0     39
CONECT      N23    1 C22
CONECT      C22    2 N23  C19
CONECT      C19    3 C22  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  C12
CONECT      C21    3 C20  C16  H21
CONECT      C12    3 C16  N15  C13
CONECT      N15    2 C12  N7
CONECT      N7     3 N15  C8   C11
CONECT      C8     3 N7   N14  N9
CONECT      N14    2 C8   C13
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 N7   N10  C24
CONECT      N10    2 C11  N9
CONECT      N9     2 C8   N10
CONECT      C24    4 C11  C25 H241 H242
CONECT      C25    3 C24  C26  C1
CONECT      C26    3 C25  N27  H26
CONECT      C1     3 C25  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   N27  N3
CONECT      N27    3 C26  C2   H27
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   H4
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 N27
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    4K0             39
HETNAM     4K0 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triaz
HETNAM   2 4K0 olo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
FORMUL      4K0    C19 H12 N8

RESIDUE   4K1     70
CONECT      C13    3 C12  C14  H45
CONECT      C18    4 C19  O7   H49  H48
CONECT      C17    3 C14  N30  N31
CONECT      C16    3 C15  C11  H47
CONECT      C15    3 C16  C14  H46
CONECT      C19    4 C18  H52  H51  H50
CONECT      C21    3 C22  N20  C29
CONECT      C22    3 C21  N23  H53
CONECT      C11    3 C16  C12  N9
CONECT      C12    3 C13  C11  H44
CONECT      C34    3 C33  C35  H67
CONECT      C27    4 C26  H58  H56  H57
CONECT      C33    3 C34  C32  H66
CONECT      C1     3 C2   C6   F24
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H40
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H41
CONECT      C6     3 C1   C5   O25
CONECT      O7     2 C18  C4
CONECT      C8     4 C2   N9   C10  H42
CONECT      N9     3 C11  C8   H43
CONECT      C10    3 C8   N20  N23
CONECT      C14    3 C13  C17  C15
CONECT      N20    2 C21  C10
CONECT      N23    3 C22  C10  H54
CONECT      F24    1 C1
CONECT      O25    2 C6   C26
CONECT      C26    4 C27  O25  C28  H55
CONECT      C28    4 C26  H61  H59  H60
CONECT      C29    3 C21  C32  C36
CONECT      N30    2 C17  H62
CONECT      N31    3 C17  H64  H1
CONECT      C32    3 C33  C29  H65
CONECT      C35    3 C34  C36  H68
CONECT      C36    3 C29  C35  C37
CONECT      C37    3 C36  N38  O39
CONECT      N38    3 C37  H70  H69
CONECT      O39    1 C37
CONECT      H45    1 C13
CONECT      H49    1 C18
CONECT      H48    1 C18
CONECT      H47    1 C16
CONECT      H46    1 C15
CONECT      H52    1 C19
CONECT      H51    1 C19
CONECT      H50    1 C19
CONECT      H53    1 C22
CONECT      H44    1 C12
CONECT      H67    1 C34
CONECT      H58    1 C27
CONECT      H56    1 C27
CONECT      H57    1 C27
CONECT      H66    1 C33
CONECT      H40    1 C3
CONECT      H41    1 C5
CONECT      H42    1 C8
CONECT      H43    1 N9
CONECT      H54    1 N23
CONECT      H55    1 C26
CONECT      H61    1 C28
CONECT      H59    1 C28
CONECT      H60    1 C28
CONECT      H62    1 N30
CONECT      H64    1 N31
CONECT      H65    1 C32
CONECT      H68    1 C35
CONECT      H70    1 N38
CONECT      H69    1 N38
CONECT      H1     1 N31
END   
HET    4K1             70
HETNAM     4K1 2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fl
HETNAM   2 4K1 uoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-y
HETNAM   3 4K1 l]benzamide
FORMUL      4K1    C29 H31 F1 N6 O3

RESIDUE   4K2     35
CONECT      C12    3 C14  C11  H1
CONECT      C18    3 C15  C13  H2
CONECT      C14    3 C12  C8   H3
CONECT      C15    3 C18  C8   H4
CONECT      C11    3 C12  C4   H5
CONECT      C13    3 C18  N6   H6
CONECT      C8     3 C14  C15  C5
CONECT      C5     3 C8   C4   N6
CONECT      C4     3 C11  C5   O3
CONECT      C1     3 N2   O7   O3
CONECT      C19    4 C16  C17  H7   H8
CONECT      C16    4 C19  C9   H9   H10
CONECT      C17    4 C19  C10  H11  H12
CONECT      C9     4 C16  N2   H13  H14
CONECT      C10    4 C17  N2   H15  H16
CONECT      N6     2 C13  C5
CONECT      N2     3 C1   C9   C10
CONECT      O7     1 C1
CONECT      O3     2 C4   C1
CONECT      H1     1 C12
CONECT      H2     1 C18
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
END   
HET    4K2             35
HETNAM     4K2 quinolin-8-yl piperidine-1-carboxylate
FORMUL      4K2    C15 H16 N2 O2

RESIDUE   4K3     23
CONECT      C12    3 C10  C11  H1
CONECT      C10    3 C12  C9   H2
CONECT      C11    3 C12  C8   H3
CONECT      C9     3 C10  C6   H4
CONECT      C8     3 C11  C6   H5
CONECT      C6     3 C9   C8   N1
CONECT      C3     4 C5   C2   H6   H10
CONECT      C5     4 C3   S4   H7   H11
CONECT      C2     3 C3   N1   O7
CONECT      N1     3 C6   C2   H8
CONECT      O7     1 C2
CONECT      S4     2 C5   H9
CONECT      H1     1 C12
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 N1
CONECT      H9     1 S4
CONECT      H10    1 C3
CONECT      H11    1 C5
END   
HET    4K3             23
HETNAM     4K3 N-phenyl-3-sulfanylpropanamide
FORMUL      4K3    C9 H11 N1 O1 S1

RESIDUE   4K4     80
CONECT      C4     3 C5   N3   NBP
CONECT      C5     3 C4   C6   NBO
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAU    4 CAS  NBN  H2   H3
CONECT      CAS    4 CAU  NBL  H4   H5
CONECT      NBL    3 CAS  CAB  CAT
CONECT      CAB    4 NBL  H7   H8   H9
CONECT      CAT    4 NBL  CAV  H10  H11
CONECT      CAV    4 CAT  NBN  H12  H13
CONECT      NBN    3 CAU  CAV  CBK
CONECT      CBK    4 NBN  CAP  CAO  H15
CONECT      CAP    4 CBK  CAR  H16  H17
CONECT      CAR    4 CAP  NBM  H18  H19
CONECT      CAO    4 CBK  CAQ  H20  H21
CONECT      CAQ    4 CAO  NBM  H22  H23
CONECT      NBM    3 CAR  CAQ  CBA
CONECT      CBA    3 NBM  OAE  CBB
CONECT      OAE    1 CBA
CONECT      CBB    3 CBA  CAN  CAI
CONECT      CAN    3 CBB  CBE  H24
CONECT      CBE    3 CAN  OAZ  CBC
CONECT      OAZ    2 CBE  CAA
CONECT      CAA    4 OAZ  H25  H26  H27
CONECT      CAI    3 CBB  CAJ  H28
CONECT      CAJ    3 CAI  CBC  H29
CONECT      CBC    3 CBE  CAJ  NAY
CONECT      NAY    3 CBC  C2   H30
CONECT      C2     3 N1   N3   NAY
CONECT      NBP    3 C4   CAD  CBH
CONECT      CAD    4 NBP  H31  H32  H33
CONECT      CBH    3 NBP  CAL  CBG
CONECT      CAL    3 CBH  CAH  H34
CONECT      CAH    3 CAL  CAG  H35
CONECT      CAG    3 CAH  CAK  H36
CONECT      CAK    3 CAG  CBG  H37
CONECT      CBG    3 CBH  CAK  CBF
CONECT      CBF    3 CBG  OAF  NBO
CONECT      OAF    1 CBF
CONECT      NBO    3 C5   CBF  CAC
CONECT      CAC    4 NBO  H38  H39  H40
CONECT      H1     1 C6
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H15    1 CBK
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAN
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAI
CONECT      H29    1 CAJ
CONECT      H30    1 NAY
CONECT      H31    1 CAD
CONECT      H32    1 CAD
CONECT      H33    1 CAD
CONECT      H34    1 CAL
CONECT      H35    1 CAH
CONECT      H36    1 CAG
CONECT      H37    1 CAK
CONECT      H38    1 CAC
CONECT      H39    1 CAC
CONECT      H40    1 CAC
END   
HET    4K4             80
HETNAM     4K4 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1
HETNAM   2 4K4 -yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6
HETNAM   3 4K4 H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FORMUL      4K4    C31 H38 N8 O3

RESIDUE   4K5     53
CONECT      C4     3 C5   N3   NAS
CONECT      C5     3 C4   C6   CBF
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAL    4 CAM  CBD  H2   H3
CONECT      CAM    4 CAL  CBD  H4   H5
CONECT      CBD    4 CAL  CAM  NAS  H6
CONECT      NAS    3 C4   CBD  H7
CONECT      CBF    4 C5   FAE  FAF  FAD
CONECT      FAE    1 CBF
CONECT      FAF    1 CBF
CONECT      FAD    1 CBF
CONECT      C2     3 N1   N3   NAR
CONECT      NAR    3 C2   CAY  H8
CONECT      CAY    3 NAR  CAZ  CAH
CONECT      CAZ    3 CAY  CAI  OAT
CONECT      CAI    3 CAZ  CBA  H9
CONECT      OAT    2 CAZ  CAA
CONECT      CAA    4 OAT  H10  H11  H12
CONECT      CAH    3 CAY  CAW  H13
CONECT      CAW    3 CAH  FAC  CBA
CONECT      FAC    1 CAW
CONECT      CBA    3 CAI  CAW  CAV
CONECT      CAV    3 CBA  OAB  NBE
CONECT      OAB    1 CAV
CONECT      NBE    3 CAV  CAN  CAO
CONECT      CAN    4 NBE  CAJ  H14  H15
CONECT      CAJ    4 CAN  OAU  H16  H17
CONECT      OAU    2 CAJ  CAK
CONECT      CAK    4 OAU  CAO  H18  H19
CONECT      CAO    4 NBE  CAK  H20  H21
CONECT      H1     1 C6
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CBD
CONECT      H7     1 NAS
CONECT      H8     1 NAR
CONECT      H9     1 CAI
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAH
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAO
CONECT      H21    1 CAO
END   
HET    4K5             53
HETNAM     4K5 (4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-
HETNAM   2 4K5 2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)me
HETNAM   3 4K5 thanone
FORMUL      4K5    C20 H21 F4 N5 O3

RESIDUE   4K6     47
CONECT      O      1 C11
CONECT      C11    3 O    C12  N2
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  N3   C14
CONECT      N3     3 C15  C19  C18
CONECT      C19    3 N3   N5   H19
CONECT      N5     2 C19  N4
CONECT      N4     2 N5   C18
CONECT      C18    3 N3   N4   H18
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C12  C14  H14
CONECT      N2     3 C11  C10  H13
CONECT      C10    4 N2   C9   H11  H12
CONECT      C9     4 C10  C8   H9   H10
CONECT      C8     3 C9   N1   N
CONECT      N1     3 C8   C3   H
CONECT      C3     3 N1   C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      N      2 C8   C4
CONECT      C4     3 C3   N    C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   H7   H8   H6
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   H1   H2   H3
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H15    1 C14
CONECT      H14    1 C13
CONECT      H13    1 N2
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H      1 N1
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H6     1 C7
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    4K6             47
HETNAM     4K6 N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,
HETNAM   2 4K6 2,4-triazol-4-yl)benzamide
FORMUL      4K6    C20 H20 N6 O1

RESIDUE   4K7     59
CONECT      C1     3 C3   C8   H1
CONECT      C2     3 C4   C8   H2
CONECT      C3     3 C1   C9   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  H7
CONECT      C8     3 C1   C2   C22
CONECT      C9     3 C3   C4   C23
CONECT      C10    3 C5   C7   C24
CONECT      C11    3 C6   C12  CL1
CONECT      C12    3 C7   C11  CL2
CONECT      C13    3 N25  N26  O28
CONECT      C14    4 C15  C17  H8   H9
CONECT      C15    4 C14  C21  H10  H11
CONECT      C16    4 C19  C21  H12  H13
CONECT      C17    4 C14  N25  H14  H15
CONECT      C18    4 C21  N25  H16  H17
CONECT      C19    4 C16  N27  H18  H19
CONECT      C20    4 C21  N27  H20  H21
CONECT      C21    4 C15  C16  C18  C20
CONECT      C22    4 C8   H22  H23  H24
CONECT      C23    4 C9   N26  H25  H26
CONECT      C24    4 C10  N27  H27  H28
CONECT      N25    3 C13  C17  C18
CONECT      N26    3 C13  C23  H29
CONECT      N27    3 C19  C20  C24
CONECT      O28    1 C13
CONECT      CL1    1 C11
CONECT      CL2    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 N26
END   
HET    4K7             59
HETNAM     4K7 (5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diaz
HETNAM   2 4K7 aspiro[4.5]decane-7-carboxamide
FORMUL      4K7    C24 H29 Cl2 N3 O1

RESIDUE   4K8     20
CONECT      C10    3 C09  C11  H1
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  N13
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C06  C12
CONECT      C12    3 C11  N13  H7
CONECT      N13    2 C04  C12
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C12
END   
HET    4K8             20
HETNAM     4K8 isoquinoline-3-carboxylic acid
FORMUL      4K8    C10 H7 N1 O2

RESIDUE   4K9     38
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C4   C    H2
CONECT      C4     3 C3   C5   C8
CONECT      C9     3 C10  O    N
CONECT      C10    3 C9   C11  C15
CONECT      C1     3 C2   C    H3
CONECT      C5     3 C2   C4   N
CONECT      C6     4 C7   N    H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C4   C7   H8   H9
CONECT      O2     1 S
CONECT      S      4 O2   O1   N1   C13
CONECT      O1     1 S
CONECT      N1     3 S    H10  H11
CONECT      C13    3 S    C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O      1 C9
CONECT      N      3 C9   C5   C6
CONECT      C      3 C3   C1   H16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C
END   
HET    4K9             38
HETNAM     4K9 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonam
HETNAM   2 4K9 ide
FORMUL      4K9    C16 H16 N2 O3 S1

RESIDUE   4KA     15
CONECT      C1     3 C2   C5   N7
CONECT      C2     3 C1   N4   C8
CONECT      N3     2 N4   C5
CONECT      N4     3 C2   N3   H1
CONECT      C5     3 C1   N3   C9
CONECT      N6     3 N7   C8   H2
CONECT      N7     2 C1   N6
CONECT      C8     3 C2   N6   H3
CONECT      C9     4 C5   H4   H5   H6
CONECT      H1     1 N4
CONECT      H2     1 N6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
END   
HET    4KA             15
HETNAM     4KA 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
FORMUL      4KA    C5 H6 N4

RESIDUE   4KB     40
CONECT      C3     3 C4   C16  H1
CONECT      C4     3 C3   C5   C8
CONECT      C9     3 C10  O    N
CONECT      C10    3 C9   C11  C15
CONECT      C5     4 C4   N    H2   H3
CONECT      C6     4 C7   N    H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     3 C4   C7   C18
CONECT      O      1 C9
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C15    3 C10  C14  H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C12  C14  S
CONECT      S      4 C13  N1   O1   O2
CONECT      N1     3 S    H12  H13
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 C9   C5   C6
CONECT      C18    3 C8   C17  H14
CONECT      C17    3 C18  O17  C16
CONECT      O17    2 C17  H15
CONECT      C16    3 C3   C17  O16
CONECT      O16    2 C16  H16
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 C18
CONECT      H15    1 O17
CONECT      H16    1 O16
END   
HET    4KB             40
HETNAM     4KB 4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbo
HETNAM   2 4KB nyl]benzenesulfonamide
FORMUL      4KB    C16 H16 N2 O5 S1

RESIDUE   4KC     38
CONECT      C3     3 C4   C16  H1
CONECT      C4     3 C3   C5   C8
CONECT      C9     3 C10  O    N
CONECT      C10    3 C9   C11  C15
CONECT      C5     4 C4   N    H2   H3
CONECT      C6     4 C7   N    H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     3 C4   C7   C18
CONECT      O      1 C9
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C15    3 C10  C14  H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C12  C14  S
CONECT      S      4 C13  N1   O1   O2
CONECT      N1     3 S    H12  H13
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 C9   C5   C6
CONECT      C18    3 C8   C17  H14
CONECT      C17    3 C18  C16  H15
CONECT      C16    3 C3   C17  H16
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 C18
CONECT      H15    1 C17
CONECT      H16    1 C16
END   
HET    4KC             38
HETNAM     4KC 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfo
HETNAM   2 4KC namide
FORMUL      4KC    C16 H16 N2 O3 S1

RESIDUE   4KD     46
CONECT      C3     3 C4   C16  H1
CONECT      C4     3 C3   C5   C8
CONECT      C9     3 C10  O    N
CONECT      C10    3 C9   C11  C15
CONECT      C5     4 C4   N    H2   H3
CONECT      C6     4 C7   N    H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     3 C4   C7   C18
CONECT      O      1 C9
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C15    3 C10  C14  H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C12  C14  S
CONECT      S      4 C13  N1   O1   O2
CONECT      N1     3 S    H12  H13
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 C9   C5   C6
CONECT      C18    3 C8   C17  H14
CONECT      C17    3 C18  C16  O4
CONECT      C16    3 C3   C17  O3
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 C18
CONECT      O4     2 C17  C1
CONECT      O3     2 C16  C2
CONECT      C1     4 O4   H15  H16  H17
CONECT      C2     4 O3   H18  H19  H20
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C2
END   
HET    4KD             46
HETNAM     4KD 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbo
HETNAM   2 4KD nyl]benzenesulfonamide
FORMUL      4KD    C18 H20 N2 O5 S1

RESIDUE   4KE     39
CONECT      C01    4 C02  C06  H1   H2
CONECT      C02    4 C01  C03  O12  H3
CONECT      C03    4 C02  C04  O11  H4
CONECT      C04    4 C03  C05  O10  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H7
CONECT      O09    1 C07
CONECT      O10    2 C04  H8
CONECT      O11    2 C03  H9
CONECT      O12    2 C02  C13
CONECT      C13    3 O12  C14  O17
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C13
CONECT      C18    3 C16  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C16  C21  H15
CONECT      O23    2 C20  H16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 O08
CONECT      H8     1 O10
CONECT      H9     1 O11
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 O23
END   
HET    4KE             39
HETNAM     4KE (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)pr
HETNAM   2 4KE op-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
FORMUL      4KE    C16 H16 O7

RESIDUE   4KF     49
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   C19
CONECT      C6     4 C5   N7   H2   H3
CONECT      C8     3 C9   O18  N7
CONECT      C10    4 C13  C11  C9   H4
CONECT      C13    4 C10  C15  C14  H5
CONECT      C15    4 C13  C16  H6   H7
CONECT      C20    3 C19  C23  O21
CONECT      C22    4 O21  H8   H9   H10
CONECT      C11    3 C10  O12  O1
CONECT      O12    1 C11
CONECT      C14    4 C13  H12  H13  H14
CONECT      C16    4 C15  H15  H16  H17
CONECT      C9     4 C8   C10  O17  H18
CONECT      O17    2 C9   H19
CONECT      O18    1 C8
CONECT      N7     3 C6   C8   H20
CONECT      C19    3 C5   C20  H21
CONECT      C1     3 C4   O2   C23
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   H22  H23  H24
CONECT      C23    3 C20  C1   H25
CONECT      O21    2 C20  C22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C9
CONECT      H19    1 O17
CONECT      H20    1 N7
CONECT      H21    1 C19
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C23
CONECT      O1     2 C11  H11
CONECT      H11    1 O1
END   
HET    4KF             49
HETNAM     4KF (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydrox
HETNAM   2 4KF y-2-oxoethyl}-3-methylpentanoic acid
FORMUL      4KF    C17 H25 N1 O6

RESIDUE   4KG     53
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  H5
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    4 CAF  OAH  CAI  H6
CONECT      OAH    2 CAG  CAK
CONECT      CAI    4 CAG  CAJ  H7   H8
CONECT      CAJ    4 CAI  CAK  H9   H10
CONECT      CAK    4 OAH  CAJ  CAL  H11
CONECT      CAL    4 CAK  NAM  H12  H13
CONECT      NAM    3 CAL  CAN  CAP
CONECT      CAN    3 NAM  OAO  CAU
CONECT      OAO    1 CAN
CONECT      CAP    3 NAM  NAQ  NAR
CONECT      NAQ    3 CAP  H14  H15
CONECT      NAR    2 CAP  CAS
CONECT      CAS    3 NAR  CAT  CAU
CONECT      CAT    3 CAS  CAX  H16
CONECT      CAU    3 CAN  CAS  CAV
CONECT      CAV    3 CAU  CAW  H17
CONECT      CAW    3 CAV  CAX  H18
CONECT      CAX    3 CAT  CAW  CAY
CONECT      CAY    3 CAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  H19
CONECT      CBA    3 CAZ  CBB  H20
CONECT      CBB    3 CBA  CBC  H21
CONECT      CBC    3 CBB  CBD  H22
CONECT      CBD    3 CAY  CBC  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAQ
CONECT      H15    1 NAQ
CONECT      H16    1 CAT
CONECT      H17    1 CAV
CONECT      H18    1 CAW
CONECT      H19    1 CAZ
CONECT      H20    1 CBA
CONECT      H21    1 CBB
CONECT      H22    1 CBC
CONECT      H23    1 CBD
END   
HET    4KG             53
HETNAM     4KG 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-
HETNAM   2 4KG yl]methyl}quinazolin-4(3H)-one
FORMUL      4KG    C25 H23 N3 O2

RESIDUE   4KH     31
CONECT      C20    3 C19  C15  H1
CONECT      C19    3 C20  N18  H2
CONECT      C17    3 C16  N18  H3
CONECT      C7     3 N9   C5   O8
CONECT      C4     3 C3   C5   F21
CONECT      N9     3 C7   C10  H4
CONECT      C2     3 C1   C3   H5
CONECT      C1     3 C2   C6   H6
CONECT      C3     3 C4   C2   H7
CONECT      C10    3 N9   N11  S14
CONECT      C12    3 C15  N11  C13
CONECT      C15    3 C20  C12  C16
CONECT      C16    3 C17  C15  H8
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H9
CONECT      O8     1 C7
CONECT      N11    2 C10  C12
CONECT      C13    3 C12  S14  H10
CONECT      S14    2 C10  C13
CONECT      N18    2 C19  C17
CONECT      F21    1 C4
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C17
CONECT      H4     1 N9
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C16
CONECT      H9     1 C6
CONECT      H10    1 C13
END   
HET    4KH             31
HETNAM     4KH 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide
FORMUL      4KH    C15 H10 F1 N3 O1 S1

RESIDUE   4KJ     31
CONECT      OD2    2 C    H1
CONECT      C      3 OD2  OD1  CA
CONECT      OD1    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   NE   H10
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H11
CONECT      NH2    3 CZ   C2   OH
CONECT      C2     4 NH2  H12  H13  H14
CONECT      OH     2 NH2  C1
CONECT      C1     4 OH   H15  H16  H17
CONECT      H1     1 OD2
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 NH1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
END   
HET    4KJ             31
HETNAM     4KJ (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norva
HETNAM   2 4KJ line
FORMUL      4KJ    C8 H16 N4 O3

RESIDUE   4KK     38
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C4   C8   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H7
CONECT      C9     4 C7   C10  H8   H9
CONECT      C10    3 C9   O11  N12
CONECT      O2     2 C1   C3
CONECT      C13    3 N12  N14  S17
CONECT      C15    3 C16  C18  N14
CONECT      C16    3 C15  S17  H10
CONECT      C18    3 C15  C19  C23
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H11
CONECT      N14    2 C13  C15
CONECT      S17    2 C13  C16
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  N21  H13
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H14
CONECT      C23    3 C18  C22  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C16
CONECT      H11    1 N12
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C23
END   
HET    4KK             38
HETNAM     4KK 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-y
HETNAM   2 4KK l]acetamide
FORMUL      4KK    C17 H15 N3 O2 S1

RESIDUE   4KL     22
CONECT      OAL    2 CAJ  H1
CONECT      CAJ    3 OAL  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H2
CONECT      CAH    3 CAI  CAM  NAG
CONECT      CAM    3 CAH  OAN  OAO
CONECT      OAN    2 CAM  H3
CONECT      OAO    1 CAM
CONECT      NAG    2 CAH  CAD
CONECT      CAD    3 NAG  CAE  CAC
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAF    3 CAE  CAA  H4
CONECT      CAA    3 CAF  CAB  H5
CONECT      CAB    3 CAA  CAC  H6
CONECT      CAC    3 CAD  CAB  OAK
CONECT      OAK    2 CAC  H7
CONECT      H1     1 OAL
CONECT      H2     1 CAI
CONECT      H3     1 OAN
CONECT      H4     1 CAF
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 OAK
END   
HET    4KL             22
HETSYN     4KL Xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyqui
HETSYN   2 4KL naldic acid
HETNAM     4KL Xanthuric acid
FORMUL      4KL    C10 H7 N1 O4

RESIDUE   4KM     54
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C18    3 C17  C19  H3
CONECT      C20    3 C21  C19  H4
CONECT      C17    3 C18  C16  H5
CONECT      C21    3 C20  C16  H6
CONECT      C6     3 C5   C1   H7
CONECT      C5     3 C6   C4   C7
CONECT      C1     3 C2   C6   C27
CONECT      C4     3 C3   C5   C14
CONECT      C19    3 C18  C20  N22
CONECT      C16    3 C17  C21  O15
CONECT      C7     3 C5   O8   O9
CONECT      C24    3 C26  N22  O25
CONECT      C26    4 C24  H8   H9   H10
CONECT      C11    4 C10  H11  H12  H13
CONECT      C12    4 C10  H14  H15  H16
CONECT      C13    4 C10  H17  H18  H19
CONECT      C23    4 N22  H20  H21  H22
CONECT      C14    4 C4   O15  H23  H24
CONECT      C27    4 C1   F28  F29  F30
CONECT      C10    4 C11  C12  C13  O9
CONECT      N22    3 C19  C24  C23
CONECT      O8     1 C7
CONECT      O25    1 C24
CONECT      O15    2 C16  C14
CONECT      O9     2 C7   C10
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C6
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C14
CONECT      H24    1 C14
END   
HET    4KM             54
HETNAM     4KM tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]
HETNAM   2 4KM -5-(trifluoromethyl)benzoate
FORMUL      4KM    C22 H24 F3 N1 O4

RESIDUE   4KN     31
CONECT      CAO    3 CAQ  CAN  H1
CONECT      CAQ    3 CAO  CAS  H2
CONECT      CAS    3 CAQ  FAT  CAR
CONECT      FAT    1 CAS
CONECT      CAR    3 CAS  CAP  H3
CONECT      CAP    3 CAR  CAN  H4
CONECT      CAN    3 CAO  CAP  OAM
CONECT      OAM    2 CAN  CAL
CONECT      CAL    4 OAM  CAJ  H5   H6
CONECT      CAJ    3 CAL  OAK  CAC
CONECT      OAK    1 CAJ
CONECT      CAC    3 CAJ  CAB  CAD
CONECT      CAB    3 CAC  CAA  H7
CONECT      CAA    3 CAB  CAF  H8
CONECT      CAF    3 CAA  OAI  CAE
CONECT      OAI    2 CAF  H9
CONECT      CAE    3 CAF  OAH  CAD
CONECT      OAH    2 CAE  H10
CONECT      CAD    3 CAC  CAE  OAG
CONECT      OAG    2 CAD  H11
CONECT      H1     1 CAO
CONECT      H2     1 CAQ
CONECT      H3     1 CAR
CONECT      H4     1 CAP
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAB
CONECT      H8     1 CAA
CONECT      H9     1 OAI
CONECT      H10    1 OAH
CONECT      H11    1 OAG
END   
HET    4KN             31
HETNAM     4KN 2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
FORMUL      4KN    C14 H11 F1 O5

RESIDUE   4KO     47
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   N4
CONECT      O1     1 C8
CONECT      S1     2 C2   C3
CONECT      C2     3 N1   S1   N2
CONECT      N2     2 C2   N3
CONECT      O2     1 C9
CONECT      S2     2 C10  C11
CONECT      C3     4 S1   C4   H3   H3A
CONECT      N3     2 N2   N4
CONECT      O3     2 C7   C13
CONECT      S3     2 C6   C14
CONECT      C4     3 C3   C5   C14
CONECT      N4     2 N1   N3
CONECT      O4     2 C15  HO4
CONECT      C5     3 C4   N5   C15
CONECT      N5     3 C5   C6   C8
CONECT      O5     1 C15
CONECT      C6     4 S3   N5   C7   H6
CONECT      N6     3 C7   C9   HN6
CONECT      C7     4 O3   C6   N6   C8
CONECT      N7     1 C12
CONECT      C8     3 O1   N5   C7
CONECT      C9     3 O2   N6   C10
CONECT      C10    4 S2   C9   H10 H10A
CONECT      C11    4 S2   C12  H11 H11A
CONECT      C12    2 N7   C11
CONECT      C13    4 O3   H13 H13A H13B
CONECT      C14    4 S3   C4   H14 H14A
CONECT      C15    3 O4   C5   O5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    4KO             47
HETSYN     4KO Cefmetazole
HETNAM     4KO (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-meth
HETNAM   2 4KO oxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-o
HETNAM   3 4KO xo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic ac
HETNAM   4 4KO id
FORMUL      4KO    C15 H17 N7 O5 S3

RESIDUE   4KP     81
CONECT      C1     3 N1   N2   C4
CONECT      C2     3 N2   N3   H1
CONECT      N1     3 C1   H2   H3
CONECT      N2     2 C1   C2
CONECT      N3     2 C2   C5
CONECT      C3     3 N4   N5   S1
CONECT      C4     3 C1   C5   N4
CONECT      C5     3 N3   C4   N5
CONECT      N4     2 C3   C4
CONECT      N5     3 C3   C5   C13
CONECT      S1     2 C3   C8
CONECT      C6     3 C7   C11  H4
CONECT      C7     3 C6   C8   I1
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H5
CONECT      I1     1 C7
CONECT      C10    3 C9   C11  O2
CONECT      C11    3 C6   C10  O1
CONECT      O1     2 C11  C12
CONECT      O2     2 C10  C12
CONECT      C12    4 O1   O2   H6   H34
CONECT      C13    4 N5   C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C18  H11  H12
CONECT      C16    4 C17  C18  H13  H14
CONECT      C17    4 C16  P1   H15  H16
CONECT      C18    4 C15  C16  H17  H18
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  P1
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C19  C23  H23
CONECT      C25    3 C26  C30  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  P1
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C25  C29  H28
CONECT      C31    3 C32  C36  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 P1   C33  C35
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C31  C35  H33
CONECT      H1     1 C2
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C12
CONECT      H35    1 P1
END   
HET    4KP             81
HETNAM     4KP 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphen
HETNAM   2 4KP yl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
FORMUL      4KP    C36 H35 I1 N5 O2 P1 S1

RESIDUE   4KQ     61
CONECT      C20    3 C21  C19  H1
CONECT      C24    3 C23  C19  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C18  C16  H4
CONECT      C21    3 C20  C22  H5
CONECT      C23    3 C24  C22  H6
CONECT      C29    3 C30  C10  H7
CONECT      C30    3 C29  C31  H8
CONECT      C14    3 C15  C13  H9
CONECT      C18    3 C17  C13  H10
CONECT      C19    3 C20  C24  C16
CONECT      C16    3 C15  C17  C19
CONECT      C2     3 C10  C1   C3
CONECT      C22    3 C21  C23  C25
CONECT      C10    3 C29  C2   C11
CONECT      C31    3 C30  C1   C32
CONECT      C13    3 C14  C18  O12
CONECT      C1     3 C2   C31  O36
CONECT      C3     3 C2   O9   O4
CONECT      C26    3 C25  O27  O28
CONECT      C6     4 C5   H11  H12  H13
CONECT      C7     4 C5   H14  H15  H16
CONECT      C8     4 C5   H17  H18  H19
CONECT      C25    4 C22  C26  H20  H21
CONECT      C11    4 C10  O12  H22  H23
CONECT      C32    4 C31  F33  F34  F35
CONECT      C5     4 C6   C7   C8   O4
CONECT      O9     1 C3
CONECT      O27    1 C26
CONECT      O36    2 C1   H24
CONECT      O28    2 C26  H25
CONECT      O12    2 C13  C11
CONECT      O4     2 C3   C5
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      H1     1 C20
CONECT      H2     1 C24
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C23
CONECT      H7     1 C29
CONECT      H8     1 C30
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 O36
CONECT      H25    1 O28
END   
HET    4KQ             61
HETNAM     4KQ 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidan
HETNAM   2 4KQ yl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]etha
HETNAM   3 4KQ noic acid
FORMUL      4KQ    C27 H25 F3 O6

RESIDUE   4KR     30
CONECT      C      4 C1   H    HA   HB
CONECT      C1     3 C    O2   O3
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   C13
CONECT      O3     2 C1   C13
CONECT      C4     3 C3   N5   C10
CONECT      O4     2 C10  HO4
CONECT      N5     3 C4   C6   C8
CONECT      O5     1 C10
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N14  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      C10    3 C4   O4   O5
CONECT      C13    4 C3   O3   H13 H13A
CONECT      N14    3 C7  HN14 HN1A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
END   
HET    4KR             30
HETSYN     4KR (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-az
HETSYN   2 4KR abicyclo[4.2.0]oct-2-ene-2-carboxylic acid
HETNAM     4KR 7-aminocephalosporanic acid
FORMUL      4KR    C10 H12 N2 O5 S1

RESIDUE   4KS     17
CONECT      C4     3 C5   O1   C3
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C5   C1   H16
CONECT      O1     2 C4   H1
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H11  H10  H12
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H1     1 O1
CONECT      H14    1 C3
CONECT      H13    1 C2
CONECT      H11    1 C
CONECT      H10    1 C
CONECT      H12    1 C
END   
HET    4KS             17
HETNAM     4KS 4-methoxyphenol
FORMUL      4KS    C7 H8 O2

RESIDUE   4KT     55
CONECT      C14    3 C16  C15  H1
CONECT      C16    3 C14  C17  H2
CONECT      C17    3 C16  C19  N2
CONECT      C22    4 C20  O3   H3   H4
CONECT      C21    4 O3   C23  H5   H6
CONECT      C20    4 C22  N2   H7   H8
CONECT      C19    3 C17  C18  O2
CONECT      C18    3 C19  C15  H9
CONECT      C3     3 C5   C1   H10
CONECT      C2     3 C4   C1   H11
CONECT      C4     3 C2   C8   C6
CONECT      C5     3 C3   C6   H12
CONECT      C11    3 N1   C10  H13
CONECT      C9     3 C7   N1   N3
CONECT      C8     3 C4   C7   C10
CONECT      C24    4 O2   H14  H15  H16
CONECT      C6     3 C4   C5   O1
CONECT      C1     3 C3   C2   C12
CONECT      C7     3 C9   C8   H17
CONECT      N1     2 C11  C9
CONECT      C10    3 C11  C8   H18
CONECT      C12    2 C1   N4
CONECT      O1     2 C6   C13
CONECT      C13    4 O1   H19  H20  H21
CONECT      C15    3 C14  C18  N3
CONECT      O2     2 C19  C24
CONECT      N2     3 C17  C20  C23
CONECT      O3     2 C22  C21
CONECT      C23    4 C21  N2   H22  H23
CONECT      N3     3 C9   C15  H24
CONECT      N4     1 C12
CONECT      H1     1 C14
CONECT      H2     1 C16
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C18
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C5
CONECT      H13    1 C11
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C7
CONECT      H18    1 C10
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 N3
END   
HET    4KT             55
HETNAM     4KT 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amin
HETNAM   2 4KT o]pyridin-4-yl]benzenecarbonitrile
FORMUL      4KT    C24 H24 N4 O3

RESIDUE   4KU     48
CONECT      OAE    2 SBA  H19
CONECT      SBA    4 OAE  OAA  OAB  CAY
CONECT      OAA    1 SBA
CONECT      OAB    1 SBA
CONECT      CAY    3 SBA  CAO  CAW
CONECT      CAO    3 CAY  CAU  H1
CONECT      CAU    3 CAO  NAS  CAK
CONECT      NAS    3 CAU  CAI  H2
CONECT      CAI    4 NAS  SAG  H3   H4
CONECT      SAG    2 CAI  H5
CONECT      CAK    3 CAU  CAM  H6
CONECT      CAM    3 CAK  CAW  H7
CONECT      CAW    3 CAY  CAM  CAQ
CONECT      CAQ    4 CAW  CAR  H8   H9
CONECT      CAR    4 CAQ  CAX  H10  H11
CONECT      CAX    3 CAR  CAN  CAZ
CONECT      CAN    3 CAX  CAL  H12
CONECT      CAL    3 CAN  CAV  H13
CONECT      CAV    3 CAL  NAT  CAP
CONECT      NAT    3 CAV  CAJ  H14
CONECT      CAJ    4 NAT  SAH  H15  H16
CONECT      SAH    2 CAJ  H17
CONECT      CAP    3 CAV  CAZ  H18
CONECT      CAZ    3 CAX  CAP  SBB
CONECT      SBB    4 CAZ  OAF  OAD  OAC
CONECT      OAF    1 SBB
CONECT      OAD    1 SBB
CONECT      OAC    2 SBB  H20
CONECT      H1     1 CAO
CONECT      H2     1 NAS
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 SAG
CONECT      H6     1 CAK
CONECT      H7     1 CAM
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 NAT
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 SAH
CONECT      H18    1 CAP
CONECT      H19    1 OAE
CONECT      H20    1 OAC
END   
HET    4KU             48
HETNAM     4KU 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzen
HETNAM   2 4KU esulfonic acid}
FORMUL      4KU    C16 H20 N2 O6 S4

RESIDUE   4KV     39
CONECT      O2     2 S3   H1
CONECT      C3     3 C4   O1   C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C10    4 C11  S2   H5   H6
CONECT      C12    4 S3   H7   H8   H9
CONECT      C13    4 S3   H10  H11  H12
CONECT      PT1    4 O1   S1   S3   CL1
CONECT      O1     2 C3   PT1
CONECT      C1     3 C2   S1   S2
CONECT      C2     3 C3   C1   H13
CONECT      C9     3 C4   C8   H14
CONECT      C11    4 C10  H15  H16  H17
CONECT      S1     2 PT1  C1
CONECT      S2     2 C10  C1
CONECT      S3     4 O2   C12  C13  PT1
CONECT      O3     2 C6   H18
CONECT      H1     1 O2
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C2
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 O3
CONECT      CL1    1 PT1
END   
HET    4KV             39
HETNAM     4KV 3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-et
HETNAM   2 4KV hylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-d
HETNAM   3 4KV ien-6-yl]phenol
FORMUL      4KV    C13 H18 Cl1 O3 Pt1 S3

RESIDUE   4KW    100
CONECT      O3     2 C7   H1
CONECT      C4     4 C5   C1   H2   H3
CONECT      C5     4 C4   N2   H4   H5
CONECT      O4     2 C11  P1
CONECT      C6     3 C7   N2   O2
CONECT      N1     3 C1   C2   H6
CONECT      C7     4 O3   C6   C8   H7
CONECT      C8     4 C7   C9   C10  C11
CONECT      N2     3 C5   C6   H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      O5     2 P1   H12
CONECT      C10    4 C8   H13  H14  H15
CONECT      O6     1 P1
CONECT      C11    4 O4   C8   H16  H17
CONECT      C12    4 C13  O10  H18  H19
CONECT      N3     3 C14  C15  C19
CONECT      C13    4 C12  C21  O11  H20
CONECT      O7     2 P2   P1
CONECT      C14    4 N3   C20  O11  H21
CONECT      O8     2 P2   H22
CONECT      C15    3 N3   N4   H23
CONECT      N4     2 C15  C16
CONECT      O14    1 P3
CONECT      P3     4 O14  O15  O16  O13
CONECT      O15    2 P3   H24
CONECT      O16    2 P3   H25
CONECT      O13    2 P3   C21
CONECT      C21    4 C13  O13  C20  H26
CONECT      C20    4 C14  C21  O12  H27
CONECT      O12    2 C20  H28
CONECT      C19    3 N3   C16  N6
CONECT      C16    3 N4   C19  C17
CONECT      C17    3 C16  N7   N5
CONECT      N7     3 C17  H29  H30
CONECT      N5     2 C17  C18
CONECT      C18    3 N5   N6   H31
CONECT      N6     2 C19  C18
CONECT      O11    2 C13  C14
CONECT      O10    2 C12  P2
CONECT      P2     4 O7   O8   O10  O9
CONECT      O9     1 P2
CONECT      P1     4 O4   O5   O6   O7
CONECT      O2     1 C6
CONECT      C1     3 C4   N1   O1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H32  H33
CONECT      C3     4 C2   S1   H34  H35
CONECT      S1     2 C3   C22
CONECT      C22    3 S1   O17  C27
CONECT      O17    1 C22
CONECT      C27    3 C22  C25  C28
CONECT      C25    3 C27  C23  H37
CONECT      C23    4 C25  C24  H39  H40
CONECT      C24    4 C23  C26  H41  H42
CONECT      C26    4 C24  C28  H43  H44
CONECT      C28    4 C27  C26  H45  H46
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N1
CONECT      H7     1 C7
CONECT      H8     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
xxCONECT      H12    1 O5
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
xxCONECT      H22    1 O8
CONECT      H23    1 C15
xxCONECT      H24    1 O15
xxCONECT      H25    1 O16
CONECT      H26    1 C21
CONECT      H27    1 C20
CONECT      H28    1 O12
CONECT      H29    1 N7
CONECT      H30    1 N7
CONECT      H31    1 C18
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H37    1 C25
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C28
CONECT      H46    1 C28
END   
HET    4KW            100
HETSYN     4KW Cyclohex-1-ene-1-carbonyl-CoA
HETNAM     4KW 1-monoenoyl-CoA
FORMUL      4KW    C28 H44 N7 O17 P3 S

RESIDUE   4KX     98
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 P1A  H14
CONECT      P1A    4 O1A  O2A  O3A  O5D
CONECT      C1B    3 S1P  C2B  O57
CONECT      C1D    4 C2D  O4D  N9A  H1D
CONECT      S1P    2 C1B  C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2P    4 S1P  C3P H2PA  H2P
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P H3PA  H3P
CONECT      C4A    3 N3A  C5M  N9A
CONECT      O4A    1 P2A
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      N4P    3 C3P  C5P HN4P
CONECT      O57    1 C1B
CONECT      O5A    2 P2A  H13
CONECT      C5B    4 C4B  C6B  H5B  H39
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P1A  C5D
CONECT      C5M    3 C4A  C6A  N7A
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5M  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6B    4 C5B  C7B  H6B  H37
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5M  C8A
CONECT      O7A    1 P3D
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C7P    4 C6P  N8P H7PA  H7P
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3D  H19
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1D  C4A  C8A
CONECT      O9A    2 P3D HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP HCPA  HCP
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP HEPB HEPA  HEP
xxCONECT      H14    1 O1A
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT     H2PA    1 C2P
CONECT      H2P    1 C2P
CONECT      H3B    1 C3B
CONECT      H3D    1 C3D
CONECT     H3PA    1 C3P
CONECT      H3P    1 C3P
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HN4P    1 N4P
xxCONECT      H13    1 O5A
CONECT      H5B    1 C5B
CONECT      H39    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6B    1 C6B
CONECT      H37    1 C6B
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7B    1 C7B
CONECT     H7PA    1 C7P
CONECT      H7P    1 C7P
CONECT      H8A    1 C8A
xxCONECT      H19    1 O8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT     HCPA    1 CCP
CONECT      HCP    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT     HEPB    1 CEP
CONECT     HEPA    1 CEP
CONECT      HEP    1 CEP
END   
HET    4KX             98
HETSYN     4KX Cyclohex-1,5-diene-1-carbonyl-CoA
HETNAM     4KX 1,5 Dienoyl-CoA
FORMUL      4KX    C28 H42 N7 O17 P3 S1

RESIDUE   4KY     45
CONECT      C13    3 C14  C12  H24
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  C16  H29  H28
CONECT      C16    4 C15  C17  H31  H30
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  O5   H36  H37
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     4 CB   CD   O5   HG2
CONECT      CD     4 CG   N    HD3  HD2
CONECT      N      3 CA   CD   C43
CONECT      C43    3 N    O6   C44
CONECT      O6     1 C43
CONECT      C44    4 C43  H73  H71  H72
CONECT      O5     2 C19  CG
CONECT      C12    3 C13  H22  H23
CONECT      H24    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H29    1 C15
CONECT      H28    1 C15
CONECT      H31    1 C16
CONECT      H30    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HG2    1 CG
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      H73    1 C44
CONECT      H71    1 C44
CONECT      H72    1 C44
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4KY             45
HETNAM     4KY (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
FORMUL      4KY    C15 H25 N1 O4

RESIDUE   4KZ     54
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   N4   H1
CONECT      C5     3 C6   N4   H2
CONECT      C6     3 C5   N1   H3
CONECT      C7     3 C2   N9   O8
CONECT      C10    4 C11  C18  N9   H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      O19    1 C18
CONECT      C18    3 C10  O19  N20
CONECT      N20    3 C18  C21  H7
CONECT      C21    4 N20  C22  B29  H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C23  C27  H15
CONECT      B29    3 C21  O30  O31
CONECT      O30    2 B29  H16
CONECT      O31    2 B29  H17
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C12  C16  H22
CONECT      N9     3 C7   C10  H23
CONECT      O8     1 C7
CONECT      N1     2 C2   C6
CONECT      N4     2 C3   C5
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 N20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 O30
CONECT      H17    1 O31
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 N9
END   
HET    4KZ             54
HETNAM     4KZ N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyr
HETNAM   2 4KZ azin-2-ylcarbonyl)-L-phenylalaninamide
FORMUL      4KZ    C22 H23 B1 N4 O4

RESIDUE   4L0     41
CONECT      N      3 CA   CD   C41
CONECT      C14    4 C15  C13  H27  H26
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CD     4 N    CG   HD3  HD2
CONECT      C41    3 N    O6   C42
CONECT      O6     1 C41
CONECT      C42    4 C41  H69  H67  H68
CONECT      CG     4 CB   CD   O5   HG2
CONECT      O5     2 CG   C17
CONECT      C17    4 C16  O5   H32  H33
CONECT      C13    4 C14  C12  H24  H25
CONECT      C12    4 C13  H22  H23  H2
CONECT      H27    1 C14
CONECT      H26    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      H69    1 C42
CONECT      H67    1 C42
CONECT      H68    1 C42
CONECT      HG2    1 CG
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H24    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H25    1 C13
CONECT      H2     1 C12
END   
HET    4L0             41
HETSYN     4L0 (4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound for
HETSYN   2 4L0 m)
HETNAM     4L0 (4R)-1-acetyl-4-(hexyloxy)-L-proline
FORMUL      4L0    C13 H23 N1 O4

RESIDUE   4L1     54
CONECT      CAN    4 CAL  NBE HAN2 HAN1
CONECT      CAL    4 CAN  NBD HAL2 HAL1
CONECT      NBD    3 CAL  CAA  CAM
CONECT      CAA    4 NBD HAA2 HAA3 HAA1
CONECT      CAM    4 NBD  CAO HAM2 HAM1
CONECT      CAO    4 CAM  NBE HAO2 HAO1
CONECT      NBE    3 CAN  CAO  CAV
CONECT      CAV    3 NBE  CAK  CAG
CONECT      CAK    3 CAV  CBA HAK1
CONECT      CAG    3 CAV  CAI HAG1
CONECT      CAI    3 CAG  CBC HAI1
CONECT      CBC    3 CAI  NAS  CBA
CONECT      NAS    3 CBC  CAX  H2
CONECT      CBA    3 CAK  CBC  NAQ
CONECT      NAQ    2 CBA  CAX
CONECT      CAX    3 NAS  NAQ  CAU
CONECT      CAU    3 CAX  CAJ  CAF
CONECT      CAJ    3 CAU  CAZ HAJ1
CONECT      CAF    3 CAU  CAH HAF1
CONECT      CAH    3 CAF  CBB HAH1
CONECT      CBB    3 CAH  NAT  CAZ
CONECT      NAT    3 CBB  CAY  H4
CONECT      CAZ    3 CAJ  CBB  NAR
CONECT      NAR    2 CAZ  CAY
CONECT      CAY    3 NAT  NAR  CAW
CONECT      CAW    3 CAY  NAP  CAE
CONECT      NAP    2 CAW  CAD
CONECT      CAD    3 NAP  CAB HAD1
CONECT      CAB    3 CAD  CAC HAB1
CONECT      CAC    3 CAB  CAE HAC1
CONECT      CAE    3 CAW  CAC HAE1
CONECT     HAN2    1 CAN
CONECT     HAN1    1 CAN
CONECT     HAL2    1 CAL
CONECT     HAL1    1 CAL
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAA1    1 CAA
CONECT     HAM2    1 CAM
CONECT     HAM1    1 CAM
CONECT     HAO2    1 CAO
CONECT     HAO1    1 CAO
CONECT     HAK1    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAI1    1 CAI
CONECT      H2     1 NAS
CONECT     HAJ1    1 CAJ
CONECT     HAF1    1 CAF
CONECT     HAH1    1 CAH
CONECT      H4     1 NAT
CONECT     HAD1    1 CAD
CONECT     HAB1    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAE1    1 CAE
END   
HET    4L1             54
HETNAM     4L1 5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5
HETNAM   2 4L1 '-bibenzimidazole
FORMUL      4L1    C24 H23 N7

RESIDUE   4L2     38
CONECT      OAC    1 CAM
CONECT      CAM    3 OAC  CAK  NAS
CONECT      CAK    4 CAM  CAI  H1   H2
CONECT      CAI    4 CAK  CAJ  H3   H4
CONECT      CAJ    4 CAI  CAL  H5   H6
CONECT      CAL    4 CAJ  NAS  H7   H8
CONECT      NAS    3 CAM  CAL  CAO
CONECT      CAO    3 NAS  CAH  CAE
CONECT      CAH    3 CAO  CAR  H9
CONECT      CAR    3 CAH  NAT  CAQ
CONECT      NAT    3 CAR  CAB  CAP
CONECT      CAB    4 NAT  H10  H11  H12
CONECT      CAP    3 NAT  OAD  CAG
CONECT      OAD    1 CAP
CONECT      CAG    3 CAP  CAN  H13
CONECT      CAN    3 CAG  CAA  CAQ
CONECT      CAA    4 CAN  H14  H15  H16
CONECT      CAQ    3 CAR  CAN  CAF
CONECT      CAF    3 CAQ  CAE  H17
CONECT      CAE    3 CAO  CAF  H18
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAH
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAG
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAF
CONECT      H18    1 CAE
END   
HET    4L2             38
HETNAM     4L2 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
FORMUL      4L2    C16 H18 N2 O2

RESIDUE   4L3     65
CONECT      CAK    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAK  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H4
CONECT      CAH    3 CAI  OAL  NAG
CONECT      OAL    1 CAH
CONECT      NAG    3 CAH  CAM  CAD
CONECT      CAM    4 NAG  H5   H6   H7
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H8
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAF    3 CAE  CAA  H9
CONECT      CAA    3 CAF  CAB  H10
CONECT      CAB    3 CAC  CAA  NAN
CONECT      NAN    3 CAB  CAO  CAS
CONECT      CAO    3 NAN  OAT  CAP
CONECT      OAT    1 CAO
CONECT      CAP    4 CAO  CAQ  H11  H12
CONECT      CAQ    4 CAP  CAR  H13  H14
CONECT      CAR    4 CAQ  NBA  CAS  H15
CONECT      NBA    3 CAR  CBB  H16
CONECT      CBB    3 NBA  OBH  OBC
CONECT      OBH    1 CBB
CONECT      OBC    2 CBB  CBD
CONECT      CBD    4 OBC  CBF  CBG  CBE
CONECT      CBF    4 CBD  H17  H18  H19
CONECT      CBG    4 CBD  H20  H21  H22
CONECT      CBE    4 CBD  H23  H24  H25
CONECT      CAS    4 NAN  CAR  CAU  H26
CONECT      CAU    3 CAS  CAV  CAZ
CONECT      CAV    3 CAU  CAW  H27
CONECT      CAW    3 CAV  CAX  H28
CONECT      CAX    3 CAW  CAY  H29
CONECT      CAY    3 CAX  CAZ  H30
CONECT      CAZ    3 CAU  CAY  H31
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAI
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAC
CONECT      H9     1 CAF
CONECT      H10    1 CAA
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 NBA
CONECT      H17    1 CBF
CONECT      H18    1 CBF
CONECT      H19    1 CBF
CONECT      H20    1 CBG
CONECT      H21    1 CBG
CONECT      H22    1 CBG
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CBE
CONECT      H26    1 CAS
CONECT      H27    1 CAV
CONECT      H28    1 CAW
CONECT      H29    1 CAX
CONECT      H30    1 CAY
CONECT      H31    1 CAZ
END   
HET    4L3             65
HETNAM     4L3 tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroqu
HETNAM   2 4L3 inolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
FORMUL      4L3    C27 H31 N3 O4

RESIDUE   4L4     65
CONECT      CAA    4 CAU  H1   H2   H3
CONECT      CAU    3 CAA  OAC  CBG
CONECT      OAC    1 CAU
CONECT      CBG    4 CAU  OAT  CBB  H4
CONECT      OAT    2 CBG  CBF
CONECT      CBB    4 CBG  OAG  CBA  H5
CONECT      OAG    2 CBB  H6
CONECT      CBA    4 CBB  OAF  CBF  H7
CONECT      OAF    2 CBA  H8
CONECT      CBF    4 OAT  CBA  OAS  H9
CONECT      OAS    2 CBF  CAZ
CONECT      CAZ    3 OAS  CAY  CAM
CONECT      CAY    3 CAZ  CAN  OAE
CONECT      CAN    3 CAY  CAX  H10
CONECT      OAE    2 CAY  H11
CONECT      CAM    3 CAZ  CAL  H12
CONECT      CAL    3 CAM  CAX  H13
CONECT      CAX    3 CAN  CAL  CAK
CONECT      CAK    3 CAX  CAV  H14
CONECT      CAV    3 CAK  CAB  CAW
CONECT      CAB    4 CAV  H15  H16  H17
CONECT      CAW    3 CAV  OAD  NAP
CONECT      OAD    1 CAW
CONECT      NAP    3 CAW  CBH  H18
CONECT      CBH    4 NAP  CBE  CBC  H19
CONECT      CBE    4 CBH  OAJ  CBJ  H20
CONECT      OAJ    2 CBE  H21
CONECT      CBJ    4 CBE  OAR  CBI  H22
CONECT      OAR    2 CBJ  CAO
CONECT      CAO    4 OAR  OAQ  H23  H24
CONECT      OAQ    2 CAO  CBI
CONECT      CBI    4 CBJ  OAQ  CBD  H25
CONECT      CBD    4 CBI  OAI  CBC  H26
CONECT      OAI    2 CBD  H27
CONECT      CBC    4 CBH  CBD  OAH  H28
CONECT      OAH    2 CBC  H29
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBG
CONECT      H5     1 CBB
CONECT      H6     1 OAG
CONECT      H7     1 CBA
CONECT      H8     1 OAF
CONECT      H9     1 CBF
CONECT      H10    1 CAN
CONECT      H11    1 OAE
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 CAK
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 NAP
CONECT      H19    1 CBH
CONECT      H20    1 CBE
CONECT      H21    1 OAJ
CONECT      H22    1 CBJ
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CBI
CONECT      H26    1 CBD
CONECT      H27    1 OAI
CONECT      H28    1 CBC
CONECT      H29    1 OAH
END   
HET    4L4             65
HETNAM     4L4 Hygromycin A
FORMUL      4L4    C23 H29 N1 O12

RESIDUE   4L5     43
CONECT      C10    3 C15  C09  C19
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    3 C10  C16 H151
CONECT      C17    3 C20  C16  C18
CONECT      C20    3 C17  O21  N22
CONECT      C24    4 O23 H241 H243 H242
CONECT      C01    3 C02  N06  N11
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  N05  N07
CONECT      N05    3 C04  N06  C09
CONECT      N06    2 C01  N05
CONECT      N07    2 C04  C08
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C10  N05  C08
CONECT      N11    3 C01  C12 H111
CONECT      C12    4 C13  N11  C14 H121
CONECT      C14    4 C12 H143 H141 H142
CONECT      C16    3 C15  C17  O23
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C10  C18 H191
CONECT      O21    1 C20
CONECT      N22    3 C20 H221 H222
CONECT      O23    2 C24  C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H241    1 C24
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H081    1 C08
CONECT     H111    1 N11
CONECT     H121    1 C12
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
END   
HET    4L5             43
HETNAM     4L5 2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazi
HETNAM   2 4L5 n-3-yl]benzamide
FORMUL      4L5    C17 H19 N5 O2

RESIDUE   4L6     38
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C9   H7
CONECT      C9     3 C4   N7   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13  C22
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  N18  C19
CONECT      N18    3 C17 HN18 HN1A
CONECT      C19    3 C17  N20  C23
CONECT      N20    2 C19  N21
CONECT      N21    2 N20  C22
CONECT      C22    3 C12  C16  N21
CONECT      C23    3 C19  N24  O25
CONECT      N24    3 C23 HN24 HN2A
CONECT      O25    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
CONECT      H7     1 N7
END   
HET    4L6             38
HETNAM     4L6 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxa
HETNAM   2 4L6 mide
FORMUL      4L6    C17 H14 N6 O1

RESIDUE   4L7     38
CONECT      C4     3 C5   C3   O
CONECT      C5     4 C4   C6   C8   H2
CONECT      C6     4 C5   N    H4   H3
CONECT      C7     4 N    C8   H6   H7
CONECT      BR     1 C
CONECT      C1     3 C2   C    H
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C4   C2   S
CONECT      C      3 BR   C1   S
CONECT      O      1 C4
CONECT      N      3 C6   C7   H5
CONECT      O1     1 C15
CONECT      C15    3 O1   N1   C12
CONECT      N1     3 C15  C16  H12
CONECT      C16    3 N1   N2   H13
CONECT      N2     2 C16  C11
CONECT      C11    3 N2   C10  C12
CONECT      C10    3 C11  C9   H9
CONECT      C12    3 C15  C11  C13
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C9   H11
CONECT      C9     3 C10  C14  C8
CONECT      C8     4 C5   C7   C9   H8
CONECT      S      2 C3   C
CONECT      H2     1 C5
CONECT      H4     1 C6
CONECT      H3     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H      1 C1
CONECT      H1     1 C2
CONECT      H5     1 N
CONECT      H12    1 N1
CONECT      H13    1 C16
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H8     1 C8
END   
HET    4L7             38
HETNAM     4L7 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin
HETNAM   2 4L7 -3-yl}quinazolin-4(3H)-one
FORMUL      4L7    C17 H14 Br1 N3 O2 S1

RESIDUE   4L8     25
CONECT      CB     4 CA   CG   H1   H2
CONECT      C1     4 CA   H3   H4   N
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 CB   C1   C    H6
CONECT      CG     4 CB   CD1  CD2  H7
CONECT      CD1    4 CG   H8   H9   H10
CONECT      CD2    4 CG   H11  H12  H13
CONECT      OXT    2 C    H14
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H6     1 CA
CONECT      H7     1 CG
CONECT      H8     1 CD1
CONECT      H9     1 CD1
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 OXT
CONECT      N      3 C1   H5   H15
CONECT      H5     1 N
CONECT      H15    1 N
END   
HET    4L8             25
HETNAM     4L8 (2R)-2-(aminomethyl)-4-methylpentanoic acid
FORMUL      4L8    C7 H15 N1 O2

RESIDUE   4L9     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C4   N24  H4
CONECT      O5     1 C4
CONECT      N6     3 C7   C4   H5
CONECT      C7     4 N6   C9   C15  H6
CONECT      C9     4 C7   C10  H7   H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    4 C11  N14  C18  H11
CONECT      C15    3 C7   N14  O16
CONECT      C19    3 C20  C18  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C27    4 C25  C28  H16  H17
CONECT      C30    3 C31  C29  F35
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  C33  F34
CONECT      C33    3 C32  C28  H19
CONECT      C4     3 C2   O5   N6
CONECT      N14    3 C12  C15  C17
CONECT      O16    1 C15
CONECT      C17    4 N14  H20  H21  H22
CONECT      C18    3 C12  C19  C23
CONECT      C23    3 C22  C18  H23
CONECT      N24    3 C2   C25  H24
CONECT      C25    3 C27  N24  O26
CONECT      O26    1 C25
CONECT      C28    3 C27  C33  C29
CONECT      C29    3 C30  C28  H25
CONECT      F34    1 C32
CONECT      F35    1 C30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 N6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C29
END   
HET    4L9             57
HETNAM     4L9 N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2
HETNAM   2 4L9 -oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alan
HETNAM   3 4L9 inamide
FORMUL      4L9    C24 H25 F2 N3 O3

RESIDUE   4LA     44
CONECT      C01    3 C02  C06  O27
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H3
CONECT      N07    3 C04  C08  C14
CONECT      C08    3 N07  C09  C10
CONECT      C09    3 C05  C08  C11
CONECT      C10    4 C08  H4   H5   H6
CONECT      C11    4 C09  C12  H7   H8
CONECT      C12    3 C11  O13  O29
CONECT      O13    1 C12
CONECT      C14    3 N07  O15  C16
CONECT      O15    1 C14
CONECT      C22    4 C16  B21  B25  B26
CONECT      B23    4 C16  B17  B18  B24
CONECT      B24    4 B18  B19  B23  B25
CONECT      B25    4 B19  C22  B24  B26
CONECT      O27    2 C01  C28
CONECT      C28    4 O27  H9   H10  H11
CONECT      O29    2 C12  C30
CONECT      C30    4 O29  H12  H13  H14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
END   
HET    4LA             44
HETNAM     4LA (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H
HETNAM   2 4LA -indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecab
HETNAM   3 4LA orate
FORMUL      4LA    C16 H14 B9 N1 O4

RESIDUE   4LB     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C5   O8   H4   H5
CONECT      C9     3 O8   O10  N11
CONECT      C12    4 C13  N11  H6   H7
CONECT      C13    4 C12  C15  C20  H8
CONECT      C15    4 C13  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C19    4 C20  C17  H13  H14
CONECT      C20    4 C13  C19  H15  H16
CONECT      C21    3 C17  O22  O23
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H17
CONECT      O8     2 C7   C9
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H18
CONECT      C17    4 C16  C19  C21  H19
CONECT      O22    2 C21  H20
CONECT      O23    1 C21
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C6
CONECT      H18    1 N11
CONECT      H19    1 C17
CONECT      H20    1 O22
END   
HET    4LB             42
HETNAM     4LB trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]c
HETNAM   2 4LB yclohexanecarboxylic acid
FORMUL      4LB    C16 H20 Cl1 N1 O4

RESIDUE   4LC     62
CONECT      C13    3 C17  C11  C14
CONECT      C17    3 C13  O18  N19
CONECT      C20    4 N19  C23  H1   H2
CONECT      C01    4 N05  H3   H4   H5
CONECT      N05    3 C01  C06  C16
CONECT      C06    3 N05  N07  C47
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C16
CONECT      C09    3 C08  C11  H6
CONECT      C11    3 C13  C09  H7
CONECT      C14    3 C13  C16  H8
CONECT      C16    3 N05  C08  C14
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C29
CONECT      C23    4 C20  O26  H9   H10
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C29  C36  H11
CONECT      C29    4 N19  C27  C31  H12
CONECT      C31    4 C29  O34  H13  H14
CONECT      O34    2 C31  H15
CONECT      C36    3 C27  C37  C45
CONECT      C37    3 C36  C39  H16
CONECT      C39    3 C37  C41  H17
CONECT      C41    3 C39  C43  H18
CONECT      C43    3 C41  C45  H19
CONECT      C45    3 C36  C43  H20
CONECT      C47    3 C06  C48  C60
CONECT      C48    3 C47  N50  H21
CONECT      N50    3 C48  C52  H22
CONECT      C52    3 N50  C53  C60
CONECT      C53    3 C52  C55  H23
CONECT      C55    3 C53  C56  C61
CONECT      C56    3 C55  C58  H24
CONECT      C58    3 C56  C60  H25
CONECT      C60    3 C47  C52  C58
CONECT      C61    2 C55  N62
CONECT      N62    1 C61
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 O34
CONECT      H16    1 C37
CONECT      H17    1 C39
CONECT      H18    1 C41
CONECT      H19    1 C43
CONECT      H20    1 C45
CONECT      H21    1 C48
CONECT      H22    1 N50
CONECT      H23    1 C53
CONECT      H24    1 C56
CONECT      H25    1 C58
END   
HET    4LC             62
HETNAM     4LC 3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl
HETNAM   2 4LC ]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-c
HETNAM   3 4LC arbonitrile
FORMUL      4LC    C29 H25 N5 O3

RESIDUE   4LD     54
CONECT      C8     4 O2   H8   H7   H9
CONECT      C9     3 C10  C7   H10
CONECT      C10    3 C9   C13  C11
CONECT      C13    3 C10  C14  C12
CONECT      C14    3 C13  C15  N5
CONECT      C3     3 O1   C4   C5
CONECT      C2     3 N1   C5   C1
CONECT      C16    3 C15  N3   C17
CONECT      N1     2 C2   O1
CONECT      O1     2 C3   N1
CONECT      C15    3 C14  C16  C18
CONECT      C12    3 C13  C23  N2
CONECT      C4     4 C3   H4   H5   H6
CONECT      C5     3 C3   C2   C6
CONECT      C6     3 C5   C7   C24
CONECT      C11    3 C10  C24  N2
CONECT      C7     3 C9   C6   O2
CONECT      N3     3 C16  N4   H15
CONECT      C1     4 C2   H3   H1   H2
CONECT      O2     2 C8   C7
CONECT      C17    4 C16  H14  H13  H12
CONECT      C18    3 C15  C19  N4
CONECT      C19    4 C18  C20  C21  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C19  C20  H20  H19
CONECT      C22    3 C23  N5   H21
CONECT      C23    3 C12  C22  H22
CONECT      C24    3 C6   C11  H23
CONECT      N4     2 N3   C18
CONECT      N5     2 C14  C22
CONECT      N2     3 C12  C11  H11
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H15    1 N3
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H12    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H20    1 C21
CONECT      H19    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H11    1 N2
END   
HET    4LD             54
HETNAM     4LD 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimet
HETNAM   2 4LD hyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
FORMUL      4LD    C24 H23 N5 O2

RESIDUE   4LE     12
CONECT      C01    4 C02  F01  F02  F03
CONECT      C02    4 C01  O01  CL1  H1
CONECT      O01    2 C02  C03
CONECT      C03    4 O01  F04  F05  H2
CONECT      F01    1 C01
CONECT      F02    1 C01
CONECT      F03    1 C01
CONECT      CL1    1 C02
CONECT      F04    1 C03
CONECT      F05    1 C03
CONECT      H1     1 C02
CONECT      H2     1 C03
END   
HET    4LE             12
HETNAM     4LE (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
FORMUL      4LE    C3 H2 Cl1 F5 O1

RESIDUE   4LF     32
CONECT      N3     3 C9   C10  H1
CONECT      C4     3 C5   C7   H2
CONECT      C8     4 N2   C9   H4   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   O3   N2
CONECT      O3     1 C6
CONECT      C7     3 C4   O2   N2
CONECT      O2     1 C7
CONECT      N2     3 C8   C6   C7
CONECT      C9     4 N3   C8   H8   H9
CONECT      C10    3 N3   O4   C11
CONECT      O4     1 C10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O6   C16
CONECT      O6     2 C15  H13
CONECT      C16    3 C11  C15  O5
CONECT      O5     2 C16  H14
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C5
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 O6
CONECT      H14    1 O5
END   
HET    4LF             32
HETNAM     4LF N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(
HETNAM   2 4LF oxidanyl)benzamide
FORMUL      4LF    C13 H12 N2 O5

RESIDUE   4LG     80
CONECT      C1     4 O1   H11  H12 H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C10  C14  O6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N1     3 C11  C15  C17
CONECT      C15    3 N1   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     2 C18  C19
CONECT      O4     1 C18
CONECT      C19    4 O3  H191 H192 H193
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C9   C24
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    4LG             80
HETNAM     4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}
HETNAM   2 4LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACET
HETNAM   3 4LG ATE
FORMUL      4LG    C33 H37 N3 O7

RESIDUE   4LH     66
CONECT      C2     3 N3   N1   NBB
CONECT      C4     3 C5   NAZ  N3
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C5   N1   H1
CONECT      CAP    3 CAQ  H2   H3
CONECT      CAQ    3 CAP  CBE  H5
CONECT      CBE    3 CAQ  OAE  NBA
CONECT      OAE    1 CBE
CONECT      NBA    3 CBE  CBH  H7
CONECT      CBH    3 NBA  CAN  CAJ
CONECT      CAN    3 CBH  CBF  H8
CONECT      CAJ    3 CBH  CAH  H9
CONECT      CAH    3 CAJ  CAI  H10
CONECT      CAI    3 CAH  CBF  H11
CONECT      CBF    3 CAN  CAI  CAV
CONECT      CAV    4 CBF  NAZ  H12  H13
CONECT      NAZ    3 C4   CAV  H14
CONECT      N3     2 C2   C4
CONECT      CL5    1 C5
CONECT      N1     2 C2   C6
CONECT      NBB    3 C2   CBK  H15
CONECT      CBK    3 NBB  CBL  CAL
CONECT      CBL    3 CBK  CAO  OBC
CONECT      CAO    3 CBL  CBI  H16
CONECT      OBC    2 CBL  CAA
CONECT      CAA    4 OBC  H17  H18  H19
CONECT      CAL    3 CBK  CAK  H20
CONECT      CAK    3 CAL  CBI  H21
CONECT      CBI    3 CAO  CAK  NBP
CONECT      NBP    3 CBI  CAT  CAU
CONECT      CAT    4 NBP  CAR  H22  H23
CONECT      CAR    4 CAT  NBO  H24  H25
CONECT      NBO    3 CAR  CAB  CAS
CONECT      CAB    4 NBO  H27  H28  H29
CONECT      CAS    4 NBO  CAU  H30  H31
CONECT      CAU    4 NBP  CAS  H32  H33
CONECT      H1     1 C6
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H5     1 CAQ
CONECT      H7     1 NBA
CONECT      H8     1 CAN
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 NAZ
CONECT      H15    1 NBB
CONECT      H16    1 CAO
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAL
CONECT      H21    1 CAK
CONECT      H22    1 CAT
CONECT      H23    1 CAT
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H27    1 CAB
CONECT      H28    1 CAB
CONECT      H29    1 CAB
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAU
CONECT      H33    1 CAU
END   
HET    4LH             66
HETNAM     4LH N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-y
HETNAM   2 4LH l)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-
HETNAM   3 4LH 2-enamide
FORMUL      4LH    C26 H30 Cl1 N7 O2

RESIDUE   4LI     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C4   C5   H3
CONECT      C4     3 C3   C8   H4
CONECT      C5     3 C3   C9   H5
CONECT      C6     3 C1   C10  H6
CONECT      C7     3 C2   C12  H7
CONECT      C8     3 C4   C11  C16
CONECT      C9     3 C5   C11  C25
CONECT      C10    3 C6   C12  N31
CONECT      C11    3 C8   C9   N34
CONECT      C12    3 C7   C10 CL40
CONECT      C13    3 N28  N29  N32
CONECT      C14    3 N28  N30  N33
CONECT      C15    3 N29  N30  N34
CONECT      C16    3 C8   N35  O37
CONECT      C17    3 C24  N36  O38
CONECT      C18    4 C20  N31  H18 H18A
CONECT      C19    4 C21  N31  H19 H19A
CONECT      C20    4 C18  N32  H20 H20A
CONECT      C21    4 C19  N32  H21 H21A
CONECT      C22    4 C24  S39  H22 H22A
CONECT      C23    4 N33  S39  H23 H23A
CONECT      C24    4 C17  C22  N33  H24
CONECT      C25    4 C9   H25 H25A H25B
CONECT      C26    4 N35  H26 H26A H26B
CONECT      C27    4 N36  H27 H27A H27B
CONECT      N28    2 C13  C14
CONECT      N29    2 C13  C15
CONECT      N30    2 C14  C15
CONECT      N31    3 C10  C18  C19
CONECT      N32    3 C13  C20  C21
CONECT      N33    3 C14  C23  C24
CONECT      N34    3 C11  C15 HN34
CONECT      N35    3 C16  C26 HN35
CONECT      N36    3 C17  C27 HN36
CONECT      O37    1 C16
CONECT      O38    1 C17
CONECT      S39    2 C22  C23
CONECT     CL40    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN34    1 N34
CONECT     HN35    1 N35
CONECT     HN36    1 N36
END   
HET    4LI             72
HETNAM     4LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth
HETNAM   2 4LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)
HETNAM   3 4LI -N-methyl-1,3-thiazolidine-4-carboxamide
FORMUL      4LI    C27 H32 Cl1 N9 O2 S1

RESIDUE   4LJ     13
CONECT      BR     1 C1
CONECT      C1     4 BR   C2   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N1   H5   H6
CONECT      N1     3 C3   H7   H8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N1
CONECT      H8     1 N1
END   
HET    4LJ             13
HETNAM     4LJ 1.7.6 3-bromanylpropan-1-amine 
FORMUL      4LJ    C3 H8 Br1 N1

RESIDUE   4LK     51
CONECT      C25    3 C24  C26  H1
CONECT      C24    3 C25  C23  H2
CONECT      C26    3 C25  C27  H3
CONECT      C23    3 C24  C22  H4
CONECT      C27    3 C26  C22  H5
CONECT      C5     3 C6   C4   H6
CONECT      C6     3 C5   C13  H7
CONECT      C18    3 C19  C17  H8
CONECT      C3     3 C4   C2   H9
CONECT      C19    3 C18  N20  H10
CONECT      C22    3 C23  C27  N21
CONECT      C4     3 C5   C3   N7
CONECT      C13    3 C6   C2   N14
CONECT      C2     3 C3   C13  F1
CONECT      C17    3 C18  C16  N21
CONECT      C28    3 C29  N14  H11
CONECT      C16    3 C17  C32  N15
CONECT      C29    3 C28  C32  O30
CONECT      C32    3 C16  C29  O33
CONECT      C11    3 N7   O12  O10
CONECT      C8     4 C9   N7   H12  H17
CONECT      C9     4 C8   O10  H13  H18
CONECT      C31    4 O30  H14  H15  H16
CONECT      N20    2 C19  N21
CONECT      N15    2 C16  N14
CONECT      N21    3 C22  C17  N20
CONECT      N14    3 C13  C28  N15
CONECT      N7     3 C4   C11  C8
CONECT      O33    1 C32
CONECT      O12    1 C11
CONECT      O10    2 C11  C9
CONECT      O30    2 C29  C31
CONECT      F1     1 C2
CONECT      H1     1 C25
CONECT      H2     1 C24
CONECT      H3     1 C26
CONECT      H4     1 C23
CONECT      H5     1 C27
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C18
CONECT      H9     1 C3
CONECT      H10    1 C19
CONECT      H11    1 C28
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C8
CONECT      H18    1 C9
END   
HET    4LK             51
HETNAM     4LK 3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenyl
HETNAM   2 4LK pyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-on
HETNAM   3 4LK e
FORMUL      4LK    C23 H18 F1 N5 O4

RESIDUE   4LL     32
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  N05  H04 H04A
CONECT      N05    3 C04  C06 HN05
CONECT      C06    3 N05  N07  C16
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C15
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  O14
CONECT      O14    2 C13 HO14
CONECT      C15    3 C09  C16  H15
CONECT      C16    3 C06  C15  H16
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT     HN05    1 N05
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4LL             32
HETNAM     4LL 2-(butylamino)quinolin-8-ol
FORMUL      4LL    C13 H16 N2 O1

RESIDUE   4LM     37
CONECT      C      3 O1   CA   O2
CONECT      N      2 CA   C4A
CONECT      O1     1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     3 CA   CG   HB
CONECT      CG     4 CB   HG   HGA  HGB
CONECT      C2A    4 C2   H2A H2A1 H2A2
CONECT      C4A    3 N    C4   H4A
CONECT      C5A    4 C5   OP4  H5A H5A1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      O2     2 C    H2
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
CONECT      H2A    1 C2A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2     1 O2
END   
HET    4LM             37
HETNAM     4LM (2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)meth
HETNAM   2 4LM yl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
FORMUL      4LM    C12 H15 N2 O7 P1

RESIDUE   4LN     52
CONECT      O      1 C13
CONECT      C13    3 O    C14  N2
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H18
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C18  N3   C16
CONECT      N3     3 C17  C21  C20
CONECT      C21    3 N3   N5   H20
CONECT      N5     2 C21  N4
CONECT      N4     2 N5   C20
CONECT      C20    3 N3   N4   H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N2     3 C13  C9   H14
CONECT      C9     4 N2   C12  C8   C10
CONECT      C12    4 C9   H13  H12  H11
CONECT      C8     4 C9   C7   H5   H6
CONECT      C7     3 C8   C5   C6
CONECT      C5     3 C7   C4   N
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   H21
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C10    4 C9   C11  H8   H7
CONECT      C11    4 C10  C6   H10  H9
CONECT      C6     3 C7   C11  N1
CONECT      N1     2 C6   N
CONECT      N      3 C5   N1   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H2   H1   H
CONECT      H18    1 C19
CONECT      H17    1 C18
CONECT      H20    1 C21
CONECT      H19    1 C20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 N2
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H11    1 C12
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H21    1 O1
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H10    1 C11
CONECT      H9     1 C11
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
END   
HET    4LN             52
HETNAM     4LN N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrid
HETNAM   2 4LN o[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamid
HETNAM   3 4LN e
FORMUL      4LN    C22 H22 N6 O2

RESIDUE   4LO     80
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   O4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C12    4 N11  H8   H9   H10
CONECT      C13    4 C14  N11  H11  H12
CONECT      C14    4 C13  C8   H13  H14
CONECT      C15    3 C16  C17  C7
CONECT      C16    4 C15  H15  H16  H17
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C17  C5   N19
CONECT      C20    3 N19  N21  N41
CONECT      C22    3 N21  N23  C36
CONECT      C24    3 C25  C29  N23
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C24  C28  S30
CONECT      O4     2 C2   C5
CONECT      C5     3 C18  O4   C6
CONECT      C6     3 C5   C7   H23
CONECT      C7     3 C15  C6   C8
CONECT      C8     4 C14  C7   C9   H24
CONECT      C9     4 C8   C10  H25  H26
CONECT      C10    4 C9   N11  H27  H28
CONECT      N11    3 C12  C13  C10
CONECT      N19    3 C18  C20  H30
CONECT      N21    2 C20  C22
CONECT      N23    3 C22  C24  H31
CONECT      S30    4 C29  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    4 S30  C34  C35  H32
CONECT      C34    4 C33  H33  H34  H35
CONECT      C35    4 C33  H36  H37  H38
CONECT      C36    3 C22  C37  C40
CONECT      C37    3 C36  N38  H39
CONECT      N38    3 C37  N39  H40
CONECT      N39    2 N38  C40
CONECT      C40    3 C36  N39  N41
CONECT      N41    2 C20  C40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C6
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H30    1 N19
CONECT      H31    1 N23
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 N38
END   
HET    4LO             80
HETNAM     4LO N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-y
HETNAM   2 4LO loxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-py
HETNAM   3 4LO razolo[3,4-d]pyrimidine-4,6-diamine
FORMUL      4LO    C30 H39 N7 O3 S1

RESIDUE   4LP     63
CONECT      C33    3 C32  C34  H1
CONECT      C32    3 C33  C31  H2
CONECT      C34    3 C33  C35  H3
CONECT      C31    3 C32  C30  H4
CONECT      C35    3 C34  C30  H5
CONECT      C21    3 C22  C20  H6
CONECT      C22    3 C21  C6   H7
CONECT      C26    3 C27  C25  H8
CONECT      C27    3 C26  N28  H9
CONECT      C9     3 C20  C7   C10
CONECT      C30    3 C31  C35  N29
CONECT      C20    3 C21  C9   N14
CONECT      C6     3 C22  C7   N5
CONECT      C7     3 C9   C6   F8
CONECT      C25    3 C26  C24  N29
CONECT      C4     3 C3   N5   H10
CONECT      C24    3 C25  C36  N23
CONECT      C3     3 C4   C36  O2
CONECT      C36    3 C24  C3   O37
CONECT      C13    3 C10  N14  O19
CONECT      C17    4 C18  C16  H11  H12
CONECT      C18    4 C17  C16  H13  H14
CONECT      C16    4 C17  C18  C15  H15
CONECT      C10    4 C9   C13  C11  C12
CONECT      C11    4 C10  H16  H17  H18
CONECT      C12    4 C10  H19  H20  H21
CONECT      C1     4 O2   H22  H23  H24
CONECT      C15    4 C16  N14  H25  H26
CONECT      N28    2 C27  N29
CONECT      N23    2 C24  N5
CONECT      N29    3 C30  C25  N28
CONECT      N5     3 C6   C4   N23
CONECT      N14    3 C20  C13  C15
CONECT      O37    1 C36
CONECT      O19    1 C13
CONECT      O2     2 C3   C1
CONECT      F8     1 C7
CONECT      H1     1 C33
CONECT      H2     1 C32
CONECT      H3     1 C34
CONECT      H4     1 C31
CONECT      H5     1 C35
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C4
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C16
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C15
CONECT      H26    1 C15
END   
HET    4LP             63
HETNAM     4LP 1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidan
HETNAM   2 4LP ylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dim
HETNAM   3 4LP ethyl-indol-2-one
FORMUL      4LP    C28 H26 F1 N5 O3

RESIDUE   4LQ     62
CONECT      C3     3 C6   N2   N5
CONECT      C4     3 N1   C12  N5
CONECT      C6     4 C3   C9   H1   H2
CONECT      N1     2 C4   N2
CONECT      N2     2 C3   N1
CONECT      C7     3 C11  N8   C17
CONECT      C9     4 C6   C25  H3   H4
CONECT      C10    3 C15  O13  N8
CONECT      C11    3 C7   C14  C19
CONECT      C12    4 C4   C15  H5   H6
CONECT      C14    3 C11  C21  C20
CONECT      C15    4 C10  C12  H7   H8
CONECT      O13    1 C10
CONECT      N8     3 C7   C10  H9
CONECT      C19    3 C11  C23  H10
CONECT      C23    3 C19  C24  H11
CONECT      C24    3 C23  C21  H12
CONECT      C21    3 C14  C24  H13
CONECT      C20    3 C14  C18  H14
CONECT      C18    3 C20  C17  H15
CONECT      C17    3 C7   C18  H16
CONECT      N5     3 C3   C4   C16
CONECT      C16    4 N5   C22  H17  H18
CONECT      C22    4 C16  H19  H20  H21
CONECT      C25    4 C9   C30  C26  H22
CONECT      C30    4 C25  C29  H23  H24
CONECT      C29    4 C30  C28  H25  H26
CONECT      C28    4 C29  C27  H27  H28
CONECT      C27    4 C28  C26  H29  H30
CONECT      C26    4 C25  C27  H31  H32
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 N8
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C21
CONECT      H14    1 C20
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C25
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C26
CONECT      H32    1 C26
END   
HET    4LQ             62
HETNAM     4LQ 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-
HETNAM   2 4LQ naphthalen-1-yl-propanamide
FORMUL      4LQ    C25 H32 N4 O1

RESIDUE   4LR     21
CONECT      OAD    2 PAJ  H1
CONECT      PAJ    4 OAD  OAE  OAC  OAH
CONECT      OAE    2 PAJ  H2
CONECT      OAC    1 PAJ
CONECT      OAH    2 PAJ  CAG
CONECT      CAG    4 OAH  CAF  H3   H4
CONECT      CAF    3 CAG  CAI  H5
CONECT      CAI    3 CAF  CAB  CAA
CONECT      CAB    4 CAI  H6   H7   H8
CONECT      CAA    4 CAI  H9   H10  H11
xxCONECT      H1     1 OAD
xxCONECT      H2     1 OAE
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAF
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
END   
HET    4LR             21
HETNAM     4LR Dimethylallyl monophosphate
FORMUL      4LR    C5 H11 O4 P1

RESIDUE   4LS     67
CONECT      C4A    3 N5   C11  C4
CONECT      CAA    4 CAW  H2   H3   H4
CONECT      CAC    4 C8   H5   H6   H7
CONECT      CAD    4 C7   H8   H9   H10
CONECT      OAL    1 PBK
CONECT      PBK    4 OAL  OAM  OAH  OAV
CONECT      OAM    2 PBK  H11
CONECT      OAH    2 PBK  H12
CONECT      OAV    2 PBK  CAR
CONECT      CAR    4 OAV  CBF  H13  H14
CONECT      CBF    4 CAR  OAI  CBH  H15
CONECT      OAI    2 CBF  H16
CONECT      CBH    4 CBF  OAK  CBG  H17
CONECT      OAK    2 CBH  H18
CONECT      CBG    4 CBH  OAJ  CAS  H19
CONECT      OAJ    2 CBG  H20
CONECT      CAS    4 CBG  N10  H21  H22
CONECT      N10    3 CAS  C9A  C11
CONECT      C9A    3 N10  C9   C5A
CONECT      C9     3 C9A  C8   H23
CONECT      C8     3 CAC  C9   C7
CONECT      C7     3 CAD  C8   C6
CONECT      C6     3 C7   C5A  H24
CONECT      C5A    3 C9A  C6   N5
CONECT      N5     3 C4A  C5A  CAQ
CONECT      CAQ    4 N5   CAN  H25  H26
CONECT      CAN    3 CAQ  CAW  H27
CONECT      CAW    3 CAA  CAN  CAB
CONECT      CAB    4 CAW  H30  H31  H32
CONECT      C11    3 C4A  N10  N1
CONECT      N1     3 C11  C2   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H33
CONECT      C4     3 C4A  N3   O4
CONECT      O4     1 C4
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAD
xxCONECT      H11    1 OAM
xxCONECT      H12    1 OAH
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CBF
CONECT      H16    1 OAI
CONECT      H17    1 CBH
CONECT      H18    1 OAK
CONECT      H19    1 CBG
CONECT      H20    1 OAJ
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 C9
CONECT      H24    1 C6
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CAN
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAB
CONECT      H33    1 N3
CONECT      H1     1 N1
END   
HET    4LS             67
HETSYN     4LS dimethylallyl FMN
HETNAM     4LS 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-d
HETNAM   2 4LS ioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-
HETNAM   3 4LS phosphono -D-ribitol
FORMUL      4LS    C22 H31 N4 O9 P1

RESIDUE   4LT     11
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 C    CB   F    HA
CONECT      CB     4 CA   HB3  HB2  HB1
CONECT      F      1 CA
CONECT      O1     2 C    H1
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H1     1 O1
END   
HET    4LT             11
HETNAM     4LT (2R)-2-fluoropropanoic acid
FORMUL      4LT    C3 H5 F1 O2

RESIDUE   4LU     66
CONECT      C9     3 C8   C9A  H1
CONECT      C8     3 C9   C7   C8M
CONECT      C7     3 C8   C6   C7M
CONECT      C10    3 N1   C4A  N10
CONECT      C6     3 C7   C5   C5A
CONECT      N3     3 C2   C4   H2
CONECT      C2     3 N3   O2   N1
CONECT      C13    4 C5   H3   H4   H5
CONECT      C5     4 C6   C13  C3   C12
CONECT      C1     3 N5   C3   H6
CONECT      O2     1 C2
CONECT      N1     3 C10  C2   H7
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C10  C4   N5
CONECT      N5     3 C1   C4A  C5A
CONECT      C3     4 C5   C1   H9   H10
CONECT      C12    4 C5   H11  H12  H13
CONECT      C5A    3 C6   N5   C9A
CONECT      C7M    4 C7   H14  H15  H16
CONECT      C8M    4 C8   H17  H18  H19
CONECT      C9A    3 C9   C5A  N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2'  H20  H21
CONECT      C2'    4 C1'  O2'  C3'  H22
CONECT      O2'    2 C2'  H23
CONECT      C3'    4 C2'  O3'  C4'  H24
CONECT      O3'    2 C3'  H25
CONECT      C4'    4 C3'  O4'  C5'  H26
CONECT      O4'    2 C4'  H27
CONECT      C5'    4 C4'  O5'  H28  H29
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O2P  O3P  O1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H30
CONECT      O1P    2 P    H31
CONECT      H1     1 C9
CONECT      H2     1 N3
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C7M
CONECT      H15    1 C7M
CONECT      H16    1 C7M
CONECT      H17    1 C8M
CONECT      H18    1 C8M
CONECT      H19    1 C8M
CONECT      H20    1 C1'
CONECT      H21    1 C1'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
CONECT      H24    1 C3'
CONECT      H25    1 O3'
CONECT      H26    1 C4'
CONECT      H27    1 O4'
CONECT      H28    1 C5'
CONECT      H29    1 C5'
xxCONECT      H30    1 O3P
xxCONECT      H31    1 O1P
CONECT      H7     1 N1
END   
HET    4LU             66
HETSYN     4LU prenylated-FMN iminium form
HETNAM     4LU 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo
HETNAM   2 4LU -2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-1
HETNAM   3 4LU 2-ium-7-y l)-D-ribitol
FORMUL      4LU    C22 H30 N4 O9 P1 1+

RESIDUE   4LV     22
CONECT      C1     4 CA   H1   H2   H3
CONECT      O      2 C    H4
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     3 C1   C    CB
CONECT      CB     3 CA   CG   H5
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H6
CONECT      CE2    3 CD2  CZ   H7
CONECT      CZ     3 CE2  CE1  H8
CONECT      CE1    3 CZ   CD1  H9
CONECT      CD1    3 CG   CE1  H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 O
CONECT      H5     1 CB
CONECT      H6     1 CD2
CONECT      H7     1 CE2
CONECT      H8     1 CZ
CONECT      H9     1 CE1
CONECT      H10    1 CD1
END   
HET    4LV             22
HETNAM     4LV (2E)-2-methyl-3-phenylprop-2-enoic acid
FORMUL      4LV    C10 H10 O2

RESIDUE   4LW     19
CONECT      F1     1 CA
CONECT      CA     3 F1   C    CB
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H1
CONECT      CB     3 CA   CG   H2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H3
CONECT      CE1    3 CD1  CZ   H4
CONECT      CZ     3 CE1  CE2  H5
CONECT      CE2    3 CZ   CD2  H6
CONECT      CD2    3 CG   CE2  H7
CONECT      H1     1 O
CONECT      H2     1 CB
CONECT      H3     1 CD1
CONECT      H4     1 CE1
CONECT      H5     1 CZ
CONECT      H6     1 CE2
CONECT      H7     1 CD2
END   
HET    4LW             19
HETNAM     4LW (2Z)-2-fluoro-3-phenylprop-2-enoic acid
FORMUL      4LW    C9 H7 F1 O2

RESIDUE   4LX    159
CONECT      C1     4 C2   O1A  H1   H2
CONECT      C2     4 C1   C3   N2   H3
CONECT      C3     4 C2   C4   O3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      O3     2 C3   H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      C17    4 C18  C16  H14  H15
CONECT      C16    4 C17  C15  H16  H17
CONECT      C15    4 C16  C14  H18  H19
CONECT      C14    4 C15  C13  H20  H21
CONECT      C13    4 C14  C12  H22  H23
CONECT      C12    4 C13  C11  H24  H25
CONECT      C11    4 C12  C10  H26  H27
CONECT      C10    4 C11  C9   H28  H29
CONECT      C9     4 C10  C8   H30  H31
CONECT      C8     4 C9   C7   H32  H33
CONECT      C7     4 C6   C8   H34  H35
CONECT      O4     2 C4   H36
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H37
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H38
CONECT      C6A    4 C5M  O5A  H39  H40
CONECT      O5A    2 C6A  H41
CONECT      C4A    4 C5M  O4A  C3A  H42
CONECT      O4A    2 C4A  H43
CONECT      C3A    4 C4A  O3A  C2A  H44
CONECT      O3A    2 C3A  H45
CONECT      C2A    4 C1A  C3A  O2A  H46
CONECT      O2A    2 C2A  H47
CONECT      N2     3 C2   CAA  H48
CONECT      CAA    3 N2   CAB  SAA
CONECT      CAB    4 CAA  CAC  H49  H50
CONECT      CAC    4 CAB  CAD  H51  H52
CONECT      CAD    4 CAC  CAE  H53  H54
CONECT      CAE    4 CAD  CAF  H55  H56
CONECT      CAF    4 CAE  CAG  H57  H58
CONECT      CAG    4 CAF  CAH  H59  H60
CONECT      CAH    4 CAG  CAI  H61  H62
CONECT      CAI    4 CAH  CAJ  H63  H64
CONECT      CAJ    4 CAI  CAK  H65  H66
CONECT      CAK    4 CAJ  CAL  H67  H68
CONECT      CAL    4 CAK  CAM  H69  H70
CONECT      CAM    4 CAL  CAN  H71  H72
CONECT      CAN    4 CAM  CAO  H73  H74
CONECT      CAO    4 CAN  CAP  H75  H76
CONECT      CAP    4 CAO  CAQ  H77  H78
CONECT      CAQ    4 CAP  CAR  H79  H80
CONECT      CAR    4 CAQ  CAS  H81  H82
CONECT      CAS    4 CAR  CAT  H83  H84
CONECT      CAT    4 CAS  CAU  H85  H86
CONECT      CAU    4 CAT  CAV  H87  H88
CONECT      CAV    4 CAU  CAW  H89  H90
CONECT      CAW    4 CAV  CAX  H91  H92
CONECT      CAX    4 CAW  CAY  H93  H94
CONECT      CAY    4 CAX  CAZ  H95  H96
CONECT      CAZ    4 CAY  H97  H98  H99
CONECT      SAA    1 CAA
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O3
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 O4
CONECT      H37    1 C1A
CONECT      H38    1 C5M
CONECT      H39    1 C6A
CONECT      H40    1 C6A
CONECT      H41    1 O5A
CONECT      H42    1 C4A
CONECT      H43    1 O4A
CONECT      H44    1 C3A
CONECT      H45    1 O3A
CONECT      H46    1 C2A
CONECT      H47    1 O2A
CONECT      H48    1 N2
CONECT      H49    1 CAB
CONECT      H50    1 CAB
CONECT      H51    1 CAC
CONECT      H52    1 CAC
CONECT      H53    1 CAD
CONECT      H54    1 CAD
CONECT      H55    1 CAE
CONECT      H56    1 CAE
CONECT      H57    1 CAF
CONECT      H58    1 CAF
CONECT      H59    1 CAG
CONECT      H60    1 CAG
CONECT      H61    1 CAH
CONECT      H62    1 CAH
CONECT      H63    1 CAI
CONECT      H64    1 CAI
CONECT      H65    1 CAJ
CONECT      H66    1 CAJ
CONECT      H67    1 CAK
CONECT      H68    1 CAK
CONECT      H69    1 CAL
CONECT      H70    1 CAL
CONECT      H71    1 CAM
CONECT      H72    1 CAM
CONECT      H73    1 CAN
CONECT      H74    1 CAN
CONECT      H75    1 CAO
CONECT      H76    1 CAO
CONECT      H77    1 CAP
CONECT      H78    1 CAP
CONECT      H79    1 CAQ
CONECT      H80    1 CAQ
CONECT      H81    1 CAR
CONECT      H82    1 CAR
CONECT      H83    1 CAS
CONECT      H84    1 CAS
CONECT      H85    1 CAT
CONECT      H86    1 CAT
CONECT      H87    1 CAU
CONECT      H88    1 CAU
CONECT      H89    1 CAV
CONECT      H90    1 CAV
CONECT      H91    1 CAW
CONECT      H92    1 CAW
CONECT      H93    1 CAX
CONECT      H94    1 CAX
CONECT      H95    1 CAY
CONECT      H96    1 CAY
CONECT      H97    1 CAZ
CONECT      H98    1 CAZ
CONECT      H99    1 CAZ
END   
HET    4LX            159
HETNAM     4LX N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd
HETNAM   2 4LX roxyoctadecan-2-yl]hexacosanethioamide
FORMUL      4LX    C50 H99 N1 O8 S1

RESIDUE   4LY     71
CONECT      C10    3 C11  N09  H1
CONECT      C13    3 C17  C12  C14
CONECT      C17    3 C13  C16  H2
CONECT      C21    3 C22  C35  N20
CONECT      C22    3 C21  C23  H3
CONECT      C26    3 C25  C27  C32
CONECT      C28    4 C27  N29  H4   H5
CONECT      C04    4 C05  N03  H6   H7
CONECT      C05    4 C04  C06  C39  N09
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    2 C06  N08
CONECT      C11    3 C10  C12  C37
CONECT      C12    3 C13  C11  N36
CONECT      C14    3 C13  N15  N18
CONECT      C16    3 C17  N15  H10
CONECT      C19    3 N18  N20  N36
CONECT      C23    3 C22  C25  F24
CONECT      C25    3 C26  C23  C33
CONECT      C27    4 C26  C28  H11  H12
CONECT      C30    4 N29  H13  H14  H15
CONECT      C31    4 C32  N29  H16  H17
CONECT      C32    3 C26  C31  H18
CONECT      C33    3 C25  C35  F34
CONECT      C35    3 C21  C33  H19
CONECT      C37    3 C11  N38  H20
CONECT      C39    4 C05  N03  H21  H22
CONECT      C40    4 C41  S02  H23  H24
CONECT      C41    4 C40  H25  H26  H27
CONECT      F24    1 C23
CONECT      F34    1 C33
CONECT      N03    3 C04  C39  S02
CONECT      N08    1 C07
CONECT      N09    3 C10  C05  N38
CONECT      N15    3 C14  C16  H28
CONECT      N18    2 C14  C19
CONECT      N20    3 C21  C19  H29
CONECT      N29    3 C28  C30  C31
CONECT      N36    2 C12  C19
CONECT      N38    2 C37  N09
CONECT      O01    1 S02
CONECT      O42    1 S02
CONECT      S02    4 C40  N03  O01  O42
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C22
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C16
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C35
CONECT      H20    1 C37
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 C40
CONECT      H24    1 C40
CONECT      H25    1 C41
CONECT      H26    1 C41
CONECT      H27    1 C41
CONECT      H28    1 N15
CONECT      H29    1 N20
END   
HET    4LY             71
HETNAM     4LY [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropy
HETNAM   2 4LY ridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H
HETNAM   3 4LY -pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonit
HETNAM   4 4LY rile
FORMUL      4LY    C28 H29 F2 N9 O2 S1

RESIDUE   4LZ     33
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N6     2 N7   C32
CONECT      N7     2 N6   N8
CONECT      N8     2 N7   HN8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   C31
CONECT      CZ     3 OH   CE1  CE2
CONECT      C31    4 OH   C32  H31  H32
CONECT      C32    4 N6   C31  H33  H34
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    4LZ             33
HETNAM     4LZ O-[2-(triaza-1,2-dien-2-ium-1-yl)ethyl]-L-tyrosine
FORMUL      4LZ    C11 H15 N4 O3 1+

RESIDUE   4M0     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  OAD  CAK
CONECT      OAD    2 CAH  H1
CONECT      CAK    3 CAH  CAF  CAJ
CONECT      CAF    3 CAK  CAE  H2
CONECT      CAE    3 CAF  CAI  H3
CONECT      CAI    3 CAE  CAA  CAG
CONECT      CAA    4 CAI  H4   H5   H6
CONECT      CAG    3 CAI  CAJ  H7
CONECT      CAJ    3 CAK  CAG  NAB
CONECT      NAB    3 CAJ  H8   H9
CONECT      H1     1 OAD
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAG
CONECT      H8     1 NAB
CONECT      H9     1 NAB
END   
HET    4M0             20
HETSYN     4M0 4-methylanthranilate
HETNAM     4M0 2-azanyl-4-methyl-benzoic acid
FORMUL      4M0    C8 H9 N1 O2

RESIDUE   4M1     57
CONECT      C21    3 C22  C20  H1
CONECT      C22    3 C21  C23  H2
CONECT      C20    3 C21  C19  H3
CONECT      C23    3 C22  C18  H4
CONECT      C19    3 C20  C18  H5
CONECT      C2     3 C1   C3   H6
CONECT      C5     3 C    C4   H7
CONECT      C12    3 C13  C11  H8
CONECT      C14    3 C13  C15  H9
CONECT      C17    3 N5   N3   H10
CONECT      C16    3 N4   N3   H11
CONECT      C10    3 C11  C15  C9
CONECT      C18    3 C23  C19  C7
CONECT      C1     3 C2   C    C24
CONECT      C      3 C5   C1   C25
CONECT      C3     3 C2   C4   N1
CONECT      C13    3 C12  C14  N3
CONECT      C4     3 C5   C3   N
CONECT      C11    3 C12  C10  CL1
CONECT      C15    3 C14  C10  CL
CONECT      C6     3 C7   N1   N
CONECT      C9     3 C10  N2   O
CONECT      C24    4 C1   H14  H12  H13
CONECT      C25    4 C    H17  H16  H15
CONECT      C8     4 C7   N2   H19  H18
CONECT      C7     4 C18  C6   C8   H20
CONECT      N5     2 C17  N4
CONECT      N4     2 C16  N5
CONECT      N1     3 C3   C6   H21
CONECT      N3     3 C17  C16  C13
CONECT      N      2 C4   C6
CONECT      N2     3 C9   C8   H23
CONECT      O      1 C9
CONECT      CL1    1 C11
CONECT      CL     1 C15
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C20
CONECT      H4     1 C23
CONECT      H5     1 C19
CONECT      H6     1 C2
CONECT      H7     1 C5
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H14    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H17    1 C25
CONECT      H16    1 C25
CONECT      H15    1 C25
CONECT      H19    1 C8
CONECT      H18    1 C8
CONECT      H20    1 C7
CONECT      H21    1 N1
CONECT      H23    1 N2
END   
HET    4M1             57
HETNAM     4M1 2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-
HETNAM   2 4M1 yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
FORMUL      4M1    C26 H22 Cl2 N6 O1

RESIDUE   4M2    107
CONECT      C4     3 C5   N9   N3
CONECT      C2     3 N1   N3   H1
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H2
CONECT      C5     3 C4   C6   N7
CONECT      N1     2 C2   C6
CONECT      CAC    4 OBC  H3   H4   H5
CONECT      OBC    2 CAC  CCB
CONECT      CCB    4 OBC  CBU  CCA  H6
CONECT      CBU    4 CCB  OAL  CBY  H7
CONECT      OAL    2 CBU  H8
CONECT      CCA    4 CCB  OBB  CBR  H9
CONECT      OBB    2 CCA  CAB
CONECT      CAB    4 OBB  H10  H11  H12
CONECT      CBR    4 CCA  CAE  OBG  H13
CONECT      CAE    4 CBR  H14  H15  H16
CONECT      OBG    2 CBR  CBY
CONECT      CBY    4 CBU  OBG  OBD  H17
CONECT      OBD    2 CBY  CAV
CONECT      CAV    4 OBD  CBK  H18  H19
CONECT      CBK    3 CAV  OBA  CBL
CONECT      OBA    2 CBK  CAA
CONECT      CAA    4 OBA  H20  H21  H22
CONECT      CBL    3 CBK  OBE  CBS
CONECT      OBE    2 CBL  CBX
CONECT      CBS    4 CBL  OAJ  CBT  H23
CONECT      OAJ    2 CBS  H24
CONECT      CBT    4 CBS  OAK  CBX  H25
CONECT      OAK    2 CBT  H26
CONECT      CBX    4 OBE  CBT  OBF  H27
CONECT      OBF    2 CBX  CBN
CONECT      CBN    3 OBF  CAS  CAR
CONECT      CAS    3 CBN  CAQ  H28
CONECT      CAQ    3 CAS  CBM  H29
CONECT      CAR    3 CBN  CAP  H30
CONECT      CAP    3 CAR  CBM  H31
CONECT      CBM    3 CAQ  CAP  CAN
CONECT      CAN    3 CBM  CBI  H32
CONECT      CBI    3 CAN  CAD  CBJ
CONECT      CAD    4 CBI  H33  H34  H35
CONECT      CBJ    3 CBI  OAH  NAZ
CONECT      OAH    1 CBJ
CONECT      NAZ    3 CBJ  CBZ  H36
CONECT      CBZ    4 NAZ  CBV  CBW  H37
CONECT      CBV    4 CBZ  OAM  CCC  H38
CONECT      OAM    2 CBV  H39
CONECT      CBW    4 CBZ  CAU  OBH  H40
CONECT      CAU    4 CBW  OAI  H41  H42
CONECT      OAI    2 CAU  H43
CONECT      OBH    2 CBW  CCC
CONECT      CCC    4 CBV  OBH  N9   H44
CONECT      N9     3 C4   C8   CCC
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      N6     3 C6   CAG  CAF
CONECT      CAG    4 N6   H45  H46  H47
CONECT      CAF    4 N6   H48  H49  H50
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CCB
CONECT      H7     1 CBU
CONECT      H8     1 OAL
CONECT      H9     1 CCA
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CBR
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CBY
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CBS
CONECT      H24    1 OAJ
CONECT      H25    1 CBT
CONECT      H26    1 OAK
CONECT      H27    1 CBX
CONECT      H28    1 CAS
CONECT      H29    1 CAQ
CONECT      H30    1 CAR
CONECT      H31    1 CAP
CONECT      H32    1 CAN
CONECT      H33    1 CAD
CONECT      H34    1 CAD
CONECT      H35    1 CAD
CONECT      H36    1 NAZ
CONECT      H37    1 CBZ
CONECT      H38    1 CBV
CONECT      H39    1 OAM
CONECT      H40    1 CBW
CONECT      H41    1 CAU
CONECT      H42    1 CAU
CONECT      H43    1 OAI
CONECT      H44    1 CCC
CONECT      H45    1 CAG
CONECT      H46    1 CAG
CONECT      H47    1 CAG
CONECT      H48    1 CAF
CONECT      H49    1 CAF
CONECT      H50    1 CAF
END   
HET    4M2            107
HETSYN     4M2 A201A
HETNAM     4M2 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-me
HETNAM   2 4M2 thyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-h
HETNAM   3 4M2 ex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amin
HETNAM   4 4M2 o}-N,N-dimethyladenosine
FORMUL      4M2    C37 H50 N6 O14

RESIDUE   4M3     60
CONECT      C28    3 C27  C29  H1
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C12  C15  N19  H2
CONECT      C16    3 C15  O17  O18
CONECT      C20    3 C22  N19  O21
CONECT      C31    3 C32  C30  H3
CONECT      C15    4 C14  C16  H5   H4
CONECT      C32    3 C31  C27  H6
CONECT      C22    4 C20  C23  H7   H8
CONECT      C27    3 C28  C32  C25
CONECT      C01    3 C02  C03  H9
CONECT      C02    3 C01  C04  H10
CONECT      C03    3 C01  C05  C08
CONECT      C04    3 C02  C06  H11
CONECT      C05    4 C03  C07  N11  H12
CONECT      C06    3 C04  C08  H13
CONECT      C07    3 C05  O09  O10
CONECT      C08    3 C03  C06  H14
CONECT      O09    1 C07
CONECT      O10    2 C07  H15
CONECT      N11    3 C12  C05  H16
CONECT      O13    1 C12
CONECT      O17    1 C16
CONECT      O18    2 C16  H17
CONECT      N19    3 C14  C20  H18
CONECT      O21    1 C20
CONECT      C23    4 C22  N24  H19  H20
CONECT      N24    3 C23  C25  H21
CONECT      C25    3 C27  N24  O26
CONECT      O26    1 C25
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C31  C29  C33
CONECT      C33    3 C30  N34  N35
CONECT      N34    2 C33  H23
CONECT      N35    3 C33  H25 H352
CONECT      H1     1 C28
CONECT      H2     1 C14
CONECT      H3     1 C31
CONECT      H5     1 C15
CONECT      H4     1 C15
CONECT      H6     1 C32
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 O10
CONECT      H16    1 N11
CONECT      H17    1 O18
CONECT      H18    1 N19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N24
CONECT      H22    1 C29
CONECT      H23    1 N34
CONECT      H25    1 N35
CONECT     H352    1 N35
END   
HET    4M3             60
HETNAM     4M3 N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(p
HETNAM   2 4M3 henyl)methyl]-L-alpha-asparagine
FORMUL      4M3    C23 H25 N5 O7

RESIDUE   4M4     21
CONECT      C3     3 C2   C4   O8
CONECT      C2     3 C3   O1   C7
CONECT      C1     4 O1   H1   H2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C4     3 C3   C5   H5
CONECT      C6     3 C5   C7   C9
CONECT      O1     2 C2   C1
CONECT      C7     3 C2   C6   H6
CONECT      O8     2 C3   H7
CONECT      C9     3 C6   C10  H8
CONECT      C10    3 C9   H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 O8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
END   
HET    4M4             21
HETSYN     4M4 4-vinyl guaiacol
HETNAM     4M4 2-Methoxy-4-vinylphenol
FORMUL      4M4    C9 H10 O2

RESIDUE   4M5     57
CONECT      O23    1 C17
CONECT      C17    3 O23  C18  C16
CONECT      C18    4 C17  C19  H1   H2
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C19  C21  H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    4 C21  H7   H8   H9
CONECT      C16    4 C17  C15  H10  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H15
CONECT      C12    4 C13  C11  H16  H17
CONECT      C11    3 C12  C10  H18
CONECT      C10    3 C11  C9   H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     3 C9   C7   H22
CONECT      C7     3 C8   C6   H23
CONECT      C6     4 C7   C5   H24  H25
CONECT      C5     3 C6   C4   H26
CONECT      C4     3 C5   C3   H27
CONECT      C3     4 C4   C2   H28  H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C1     3 C2   O25  O24
CONECT      O25    2 C1   H32
CONECT      O24    1 C1
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C7
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C5
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 O25
END   
HET    4M5             57
HETNAM     4M5 (4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedoco
HETNAM   2 4M5 sa-4,7,10,13,19-pentaenoic acid
FORMUL      4M5    C22 H32 O3

RESIDUE   4M6     52
CONECT      OAA    2 CAT  H1
CONECT      CAT    3 OAA  OAB  CAX
CONECT      OAB    1 CAT
CONECT      CAX    3 CAT  NBC  CAW
CONECT      NBC    3 CAX  CBB  CAR
CONECT      CBB    3 NBC  CAU  CBA
CONECT      CAR    4 NBC  CAN  H2   H3
CONECT      CAN    4 CAR  CAP  H4   H5
CONECT      CAP    4 CAN  CAU  H6   H7
CONECT      CAU    3 CBB  CAP  CAG
CONECT      CAG    3 CAU  CAE  H8
CONECT      CAE    3 CAG  CAL  H9
CONECT      CAL    3 CAE  CBA  H10
CONECT      CBA    3 CBB  CAL  CAW
CONECT      CAW    3 CAX  CBA  CAQ
CONECT      CAQ    4 CAW  CAM  H11  H12
CONECT      CAM    4 CAQ  CAO  H13  H14
CONECT      CAO    4 CAM  OAS  H15  H16
CONECT      OAS    2 CAO  CAV
CONECT      CAV    3 OAS  CAZ  CAH
CONECT      CAZ    3 CAV  CAK  CAY
CONECT      CAK    3 CAZ  CAD  H17
CONECT      CAD    3 CAK  CAC  H18
CONECT      CAC    3 CAD  CAI  H19
CONECT      CAI    3 CAC  CAY  H20
CONECT      CAY    3 CAZ  CAI  CAJ
CONECT      CAJ    3 CAY  CAF  H21
CONECT      CAF    3 CAJ  CAH  H22
CONECT      CAH    3 CAV  CAF  H23
CONECT      H1     1 OAA
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAG
CONECT      H9     1 CAE
CONECT      H10    1 CAL
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAK
CONECT      H18    1 CAD
CONECT      H19    1 CAC
CONECT      H20    1 CAI
CONECT      H21    1 CAJ
CONECT      H22    1 CAF
CONECT      H23    1 CAH
END   
HET    4M6             52
HETNAM     4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo
HETNAM   2 4M6 [3,2,1-ij]quinoline-2-carboxylic acid
FORMUL      4M6    C25 H23 N1 O3

RESIDUE   4M7     54
CONECT      OAA    2 CAU  H1
CONECT      CAU    3 OAA  OAC  CAY
CONECT      OAC    1 CAU
CONECT      CAY    3 CAU  NBD  CAW
CONECT      NBD    3 CAY  CBC  CAR
CONECT      CBC    3 NBD  CAX  CBB
CONECT      CAR    4 NBD  CAO  H2   H3
CONECT      CAO    4 CAR  CAS  H4   H5
CONECT      CAS    4 CAO  SBE  H6   H7
CONECT      SBE    3 CAS  OAB  CAX
CONECT      OAB    1 SBE
CONECT      CAX    3 CBC  SBE  CAI
CONECT      CAI    3 CAX  CAG  H9
CONECT      CAG    3 CAI  CAM  H10
CONECT      CAM    3 CAG  CBB  H11
CONECT      CBB    3 CBC  CAM  CAW
CONECT      CAW    3 CAY  CBB  CAQ
CONECT      CAQ    4 CAW  CAN  H12  H13
CONECT      CAN    4 CAQ  CAP  H14  H15
CONECT      CAP    4 CAN  OAT  H16  H17
CONECT      OAT    2 CAP  CAV
CONECT      CAV    3 OAT  CBA  CAH
CONECT      CBA    3 CAV  CAL  CAZ
CONECT      CAL    3 CBA  CAE  H18
CONECT      CAE    3 CAL  CAD  H19
CONECT      CAD    3 CAE  CAJ  H20
CONECT      CAJ    3 CAD  CAZ  H21
CONECT      CAZ    3 CBA  CAJ  CAK
CONECT      CAK    3 CAZ  CAF  H22
CONECT      CAF    3 CAK  CAH  H23
CONECT      CAH    3 CAV  CAF  H24
CONECT      H1     1 OAA
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 CAM
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAL
CONECT      H19    1 CAE
CONECT      H20    1 CAD
CONECT      H21    1 CAJ
CONECT      H22    1 CAK
CONECT      H23    1 CAF
CONECT      H24    1 CAH
END   
HET    4M7             54
HETNAM     4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1
HETNAM   2 4M7 ,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
FORMUL      4M7    C25 H23 N1 O4 S1

RESIDUE   4M8     24
CONECT      OAG    1 P
CONECT      P      4 OAG  OAI  CG   O1
CONECT      OAI    2 P    CAJ
CONECT      CAJ    4 OAI  H2   H3   H4
CONECT      CG     4 P    CB   H5   H6
CONECT      CB     4 CG   CA   H7   H8
CONECT      CA     4 CB   N    C    H9
CONECT      N      3 CA   H10  H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H13
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CA
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 OXT
CONECT      O1     2 P    H1
xxCONECT      H1     1 O1
END   
HET    4M8             24
HETNAM     4M8 (2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic
HETNAM   2 4M8  acid
FORMUL      4M8    C5 H12 N1 O5 P1

RESIDUE   4M9     43
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   CA2
CONECT      N3     3 C2   CA3  C1
CONECT      CA3    4 N3   C    H1   H2
CONECT      C      3 CA3  O    H3
CONECT      O      1 C
CONECT      CA2    3 C2   N2   CB2
CONECT      N2     2 CA2  C1
CONECT      C1     3 N3   N2   CA1
CONECT      CA1    3 C1   N    CB1
CONECT      N      2 CA1  H4
CONECT      CB1    4 CA1  CG1  H5   H6
CONECT      CG1    4 CB1  C3   H7   H8
CONECT      CB2    3 CA2  CG2  H9
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  NE1  H10
CONECT      NE1    3 CD1  CE2  H11
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG2  CE2  CE3
CONECT      CZ2    3 CE2  CH2  H12
CONECT      CH2    3 CZ2  CZ3  H13
CONECT      CZ3    3 CH2  CE3  H14
CONECT      CE3    3 CD2  CZ3  H15
CONECT      C3     3 CG1  N4   O5
CONECT      N4     3 C3   H16  H17
CONECT      O5     1 C3
CONECT      H1     1 CA3
CONECT      H2     1 CA3
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H5     1 CB1
CONECT      H6     1 CB1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 CB2
CONECT      H10    1 CD1
CONECT      H11    1 NE1
CONECT      H12    1 CZ2
CONECT      H13    1 CH2
CONECT      H14    1 CZ3
CONECT      H15    1 CE3
CONECT      H16    1 N4
CONECT      H17    1 N4
END   
HET    4M9             43
HETNAM     4M9 (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo
HETNAM   2 4M9 -1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
FORMUL      4M9    C18 H17 N5 O3

RESIDUE   4MA     18
CONECT      O1     2 C7   HO1
CONECT      C7     3 O1   O2   C1
CONECT      O2     1 C7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   C5
CONECT      C8     4 C4   H81  H82  H83
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4MA             18
HETSYN     4MA P-METHYLBENZOIC ACID
HETNAM     4MA 4-METHYLBENZOIC ACID
FORMUL      4MA    C8 H8 O2

RESIDUE   4MB     23
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C4   C6   C9
CONECT      N1     3 C2   S11  HN1
CONECT      C2     3 C3   N1   C10
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   O7   O8
CONECT      C9     3 C5   C10  H9
CONECT      C12    4 S11 H121 H122 H123
CONECT      C10    3 C2   C9   H10
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      S11    4 N1   C12  O14  O13
CONECT      O14    1 S11
CONECT      O13    1 S11
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT      HO8    1 O8
END   
HET    4MB             23
HETNAM     4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      4MB    C8 H9 N1 O4 S1

RESIDUE   4MC     82
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   CAB  C28
CONECT      O4     1 S1
CONECT      CAB    3 S1   CAD  CAA
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAE  HAF
CONECT      CAE    3 CAF  CAC  HAE
CONECT      CAC    3 CAE  CAA  HAC
CONECT      CAA    3 CAB  CAC  HAA
CONECT      C28    3 S1   C27  H28
CONECT      C27    3 C28  C18  H27
CONECT      C18    4 C27  C19  N2   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      N2     3 C18  C17  HN2
CONECT      C17    3 N2   O3   C9
CONECT      O3     1 C17
CONECT      C9     4 C17  C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C01 H111 H112
CONECT      C01    4 C11  N01 H011 H012
CONECT      N01    3 C01  C02  H01
CONECT      C02    3 N01  N03  N02
CONECT      N03    2 C02  H03
CONECT      N02    3 C02 H021 H022
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   O2   N3
CONECT      O2     1 C8
CONECT      N3     3 C8   C39  C48
CONECT      C39    4 N3   C40 H391 H392
CONECT      C40    4 C39  N4  H401 H402
CONECT      C48    4 N3   C49 H481 H482
CONECT      C49    4 C48  N4  H491 H492
CONECT      N4     3 C40  C49  C33
CONECT      C33    4 N4  H331 H332 H333
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H01    1 N01
CONECT      H03    1 N03
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
END   
HET    4MC             82
HETSYN     4MC 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULF
HETSYN   2 4MC ONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMID
HETSYN   3 4MC E
HETNAM     4MC (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)
HETNAM   2 4MC PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-C
HETNAM   3 4MC ARBOXAMID E
FORMUL      4MC    C29 H41 N7 O4 S1

RESIDUE   4MD     38
CONECT      C1S    3 C1V  C1P  H1S
CONECT      C1V    3 C1S  C1Q  H1V
CONECT      C1Q    3 C1V CL1R  C1U
CONECT     CL1R    1 C1Q
CONECT      C1U    3 C1Q  C1T  H1U
CONECT      C1T    3 C1U  C1P  H1T
CONECT      C1P    3 C1S  C1T  C1J
CONECT      C1J    4 C1P  N1C  H1J H1JA
CONECT      N1C    3 C1J  C1W  S1A
CONECT      C1W    4 N1C  H1W H1WA H1WB
CONECT      S1A    4 N1C  O1F  O1G  C1D
CONECT      O1F    1 S1A
CONECT      O1G    1 S1A
CONECT      C1D    3 S1A  C1M  C1L
CONECT      C1M    3 C1D  C1N  H1M
CONECT      C1N    3 C1M  C1E  H1N
CONECT      C1L    3 C1D  C1O  H1L
CONECT      C1O    3 C1L  C1E  H1O
CONECT      C1E    3 C1N  C1O  S1B
CONECT      S1B    4 C1E  O1H  O1I  N1K
CONECT      O1H    1 S1B
CONECT      O1I    1 S1B
CONECT      N1K    3 S1B HN1K HN1A
CONECT      H1S    1 C1S
CONECT      H1V    1 C1V
CONECT      H1U    1 C1U
CONECT      H1T    1 C1T
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT      H1W    1 C1W
CONECT     H1WA    1 C1W
CONECT     H1WB    1 C1W
CONECT      H1M    1 C1M
CONECT      H1N    1 C1N
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
CONECT     HN1K    1 N1K
CONECT     HN1A    1 N1K
END   
HET    4MD             38
HETNAM     4MD N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
FORMUL      4MD    C14 H15 Cl1 N2 O4 S2

RESIDUE   4ME     22
CONECT      CAJ    4 OAM HAJ1 HAJ2 HAJ3
CONECT      OAM    2 CAJ  CAI
CONECT      CAI    3 OAM  OAL  CAG
CONECT      OAL    1 CAI
CONECT      CAG    3 CAI  CAB  CAF
CONECT      CAB    3 CAG  CAA  HAB
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAC    3 CAA  CAH  HAC
CONECT      CAH    3 CAC  CAF  NAK
CONECT      CAF    3 CAG  CAH  CAD
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  NAK  HAE
CONECT      NAK    3 CAH  CAE  HAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAK    1 NAK
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    4ME             22
HETNAM     4ME methyl 1H-indole-4-carboxylate
FORMUL      4ME    C10 H9 N1 O2

RESIDUE   4MF     40
CONECT      O3P    2 P   HOP3
CONECT      O2P    2 P   HOP2
CONECT      P      4 O3P  O2P  O1P  O5'
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C7A  C2
CONECT      C7A    3 N1   C7   C3A
CONECT      C7     3 C7A  C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C4M  C3A
CONECT      C4M    4 C4  H4M1 H4M2 H4M3
CONECT      C3A    3 C7A  C4   C3
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 N1   C3   H2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    4MF             40
HETNAM     4MF 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4MF -4-METHYL-1H-INDOLE
FORMUL      4MF    C14 H18 N1 O6 P1

RESIDUE   4MG     58
CONECT      CAD    4 NBD  H1   H2   H3
CONECT      NBD    3 CAD  CAW  CBA
CONECT      CAW    3 NBD  CAC  CAV
CONECT      CAC    4 CAW  H4   H5   H6
CONECT      CAV    3 CAW  CAB  CAZ
CONECT      CAB    4 CAV  H7   H8   H9
CONECT      CAZ    3 CAV  CAJ  CBA
CONECT      CAJ    3 CAZ  CAS  H10
CONECT      CBA    3 NBD  CAZ  CAI
CONECT      CAI    3 CBA  CAH  H11
CONECT      CAH    3 CAI  CAS  H12
CONECT      CAS    3 CAJ  CAH  NAP
CONECT      NAP    3 CAS  C2   H13
CONECT      C2     3 NAP  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C6   C4   H15
CONECT      C4     3 N3   C5   NBE
CONECT      NBE    3 C4   CAK  NAO
CONECT      CAK    3 NBE  CAU  H16
CONECT      NAO    2 NBE  CAT
CONECT      CAT    3 NAO  CAA  CAU
CONECT      CAA    4 CAT  H17  H18  H19
CONECT      CAU    3 CAK  CAT  CAL
CONECT      CAL    4 CAU  NBC  H20  H21
CONECT      NBC    3 CAL  CAN  CAM
CONECT      CAN    4 NBC  CBB  H23  H24
CONECT      CAM    4 NBC  CBB  H25  H26
CONECT      CBB    4 CAN  CAM  OAE  H27
CONECT      OAE    2 CBB  H28
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAJ
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 NAP
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 CAK
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 CBB
CONECT      H28    1 OAE
END   
HET    4MG             58
HETNAM     4MG 1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino
HETNAM   2 4MG ]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
FORMUL      4MG    C23 H27 N7 O1

RESIDUE   4MH     65
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06 H051
CONECT      C06    3 N05  N07  N33
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C08  C10  C24
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  S20
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      S20    4 C17  O21  O22  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N23    3 S20 H231 H232
CONECT      C24    3 C09  N25  N33
CONECT      N25    3 C24  C26 H251
CONECT      C26    4 N25  C27  C32 H261
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  O30  C31 H291
CONECT      O30    2 C29 H301
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C26  C31 H321 H322
CONECT      N33    2 C06  C24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 N05
CONECT     H081    1 C08
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H251    1 N25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 O30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    4MH             65
HETNAM     4MH 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(
HETNAM   2 4MH 4-sulfamoylbenzyl)pyrimidine-5-carboxamide
FORMUL      4MH    C22 H32 N6 O4 S1

RESIDUE   4MI     19
CONECT      C01    4 S02  H1   H2   H3
CONECT      S02    2 C01  C03
CONECT      C03    3 S02  C04  C08
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C03  C07  H7
CONECT      C09    3 C06  O10  O11
CONECT      O10    2 C09  H8
CONECT      O11    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 O10
END   
HET    4MI             19
HETNAM     4MI 4-methylsulfanylbenzoic acid
FORMUL      4MI    C8 H8 O2 S1

RESIDUE   4MJ     82
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C5   C14
CONECT      C4     3 N2   C21  N4
CONECT      C5     3 C3   C15  C16
CONECT      N1     3 C6   C22  H2
CONECT      C6     3 N1   N4   O9
CONECT      O1     2 P1   H3
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   H4
CONECT      O4     2 P1   C7
CONECT      C7     4 O4   C8   H5   H6
CONECT      C8     4 C7   O5   C9   H7
CONECT      O5     2 C8   H8
CONECT      C9     4 C8   O6   C10  H9
CONECT      O6     2 C9   H10
CONECT      C10    4 C9   O7   C11  H11
CONECT      O7     2 C10  H12
CONECT      C11    4 C10  N2   H13  H14
CONECT      N2     3 C4   C11  C12
CONECT      C12    3 C1   N2   C15
CONECT      C13    4 C2   H15  H16  H17
CONECT      C14    4 C3   H18  H19  H20
CONECT      C15    3 C5   C12  N3
CONECT      C16    4 C5   C17  C18  C19
CONECT      C17    4 C16  H21  H22  H23
CONECT      C18    4 C16  H24  H25  H26
CONECT      C19    4 C16  C20  H27  H28
CONECT      C20    4 C19  N3   C23  H29
CONECT      N3     3 C15  C20  C21
CONECT      C21    3 C4   N3   C22
CONECT      N4     3 C4   C6   H30
CONECT      C22    3 N1   C21  O8
CONECT      O8     1 C22
CONECT      O9     1 C6
CONECT      C23    3 C20  O10  C24
CONECT      O10    1 C23
CONECT      C24    4 C23  C25  H33  H34
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H35
CONECT      C27    3 C26  C28  H36
CONECT      C28    3 C27  C29  H37
CONECT      C29    3 C28  C30  H38
CONECT      C30    3 C25  C29  H39
CONECT      H1     1 C1
CONECT      H2     1 N1
xxCONECT      H3     1 O1
xxCONECT      H4     1 O3
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 O5
CONECT      H9     1 C9
CONECT      H10    1 O6
CONECT      H11    1 C10
CONECT      H12    1 O7
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 N4
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C30
END   
HET    4MJ             82
HETSYN     4MJ phenylpyruvate derived adduct to prenylated FMN cofacto
HETSYN   2 4MJ r
HETNAM     4MJ 1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-
HETNAM   2 4MJ dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-qu
HETNAM   3 4MJ inolino[1 ,8-fg]pteridin-7-yl]-D-ribitol
FORMUL      4MJ    C30 H37 N4 O10 P1

RESIDUE   4MK     74
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O4     2 C2   C5
CONECT      C5     3 O4   C6   C17
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    3 C7   C15  C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C5   C16  N18
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  N20  N38
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  CL1  C24
CONECT      CL1    1 C22
CONECT      C24    3 C22  N25  N38
CONECT      N25    3 C24  C26 HN25
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  S32
CONECT      S32    4 C31  O33  O34  C35
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C35    4 S32  C36  C37  H35
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 C35  H37 H37A H37B
CONECT      N38    2 C19  C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT      H21    1 C21
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    4MK             74
HETSYN     4MK Ceritinib; LDK378
HETNAM     4MK 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-
HETNAM   2 4MK yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrim
HETNAM   3 4MK idine-2,4-diamine
FORMUL      4MK    C28 H36 Cl N5 O3 S

RESIDUE   4ML     19
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAE    3 CAF  CAJ  HAE
CONECT      CAJ    3 CAE  OAC  OAH
CONECT      OAC    1 CAJ
CONECT      OAH    2 CAJ  CAK
CONECT      CAK    4 CAF  OAH  CAA  CAG
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAG    4 CAK  CAI  HAG HAGA
CONECT      CAI    3 CAG  OAD  OAB
CONECT      OAD    1 CAI
CONECT      OAB    2 CAI HOAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HOAB    1 OAB
END   
HET    4ML             19
HETSYN     4ML 4-methylmuconolactone
HETNAM     4ML [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
FORMUL      4ML    C7 H8 O4

RESIDUE   4MM     30
CONECT      CAA    4 SAI  H1   H2   H3
CONECT      SAI    2 CAA  CAG
CONECT      CAG    4 SAI  CAH  H4   H5
CONECT      CAH    4 CAG  CAK  H6   H7
CONECT      CAK    4 CAH  CAJ  NAL  H8
CONECT      CAJ    3 CAK  O    O1
CONECT      NAL    4 CAK  CAB  CAC  CAD
CONECT      CAB    4 NAL  H9   H10  H11
CONECT      CAC    4 NAL  H12  H13  H14
CONECT      CAD    4 NAL  H15  H16  H17
CONECT      O      1 CAJ
CONECT      O1     2 CAJ  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAK
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 O1
END   
HET    4MM             30
HETSYN     4MM (1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan
HETSYN   2 4MM -1-aminium
HETNAM     4MM N,N,N-trimethylmethionine
FORMUL      4MM    C8 H18 N1 O2 S1 1+

RESIDUE   4MN     17
CONECT      N1     3 C5  H11N H12N
CONECT      C5     3 N1   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C7
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C7     3 C6   C2   H7
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    4MN             17
HETNAM     4MN 4-METHYLANILINE
FORMUL      4MN    C7 H9 N1

RESIDUE   4MO      1
END   
HET    4MO              1
HETNAM     4MO MOLYBDENUM(IV) ION
FORMUL      4MO    Mo1 4+

RESIDUE   4MP     29
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT      O3     2 C9   C12
CONECT      N1     3 C1   C4   C5
CONECT      C1     3 O1   N1   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 O2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3  H121 H122 H123
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    4MP             29
HETSYN     4MP ANIRACETAM; 1-P-ANISOYL-2-PYRROLIDINONE
HETNAM     4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE
FORMUL      4MP    C12 H13 N O3

RESIDUE   4MQ     36
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N9   H2
CONECT      C3     3 N1   C4   C17
CONECT      N3     3 C8   C9   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C10  C13  C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C17  H7
CONECT      C8     3 N3   C4   N9
CONECT      C9     4 N3   C10 H91C H92C
CONECT      C10    4 N4   C9  H101 H102
CONECT      C17    3 C3   C7   H17
CONECT      C12    4 N3   C16 H121 H122
CONECT      N9     2 C2   C8
CONECT      C13    4 N4  H131 H132 H133
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    4MQ             36
HETNAM     4MQ 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE
FORMUL      4MQ    C14 H18 N4

RESIDUE   4MR     56
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAA  CAE  OAG
CONECT      OAG    2 CAD  CAJ
CONECT      CAJ    3 OAG  CAM  CAI
CONECT      CAM    3 CAJ  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAK  HAH
CONECT      CAK    3 CAL  CAH  CAY
CONECT      CAY    4 CAK  CAZ  CBD  NAX
CONECT      CAZ    3 CAY  OAS  NBA
CONECT      OAS    1 CAZ
CONECT      NBA    3 CAZ  CBF HNBA
CONECT      CBF    3 NBA  OBG  NBE
CONECT      OBG    1 CBF
CONECT      NBE    3 CBF  CBD HNBE
CONECT      CBD    3 CAY  NBE  OBH
CONECT      OBH    1 CBD
CONECT      NAX    3 CAY  CAR  CBC
CONECT      CAR    4 NAX  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  NAW HAQ1 HAQ2
CONECT      CBC    4 NAX  CBB HBC1 HBC2
CONECT      CBB    4 CBC  NAW HBB1 HBB2
CONECT      NAW    3 CAQ  CBB  CAV
CONECT      CAV    3 NAW  NAU  NAP
CONECT      NAU    2 CAV  CAT
CONECT      CAT    3 NAU  CAN  HAT
CONECT      CAN    3 CAT  CAO  HAN
CONECT      CAO    3 CAN  NAP  HAO
CONECT      NAP    2 CAV  CAO
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HNBA    1 NBA
CONECT     HNBE    1 NBE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAT    1 CAT
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
END   
HET    4MR             56
HETNAM     4MR 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)P
HETNAM   2 4MR YRIMIDINE-2,4,6(2H,3H)-TRIONE
FORMUL      4MR    C24 H22 N6 O4

RESIDUE   4MS     62
CONECT      C4     3 C5   C8   H4
CONECT      C5     3 C4   C10  H5
CONECT      C6     3 C8   C12  H6
CONECT      C7     3 C13  C2   C11
CONECT      C8     3 C4   C6   C22
CONECT      C10    3 C5   C12  F34
CONECT      C13    3 C7   C14  N25
CONECT      C15    3 C17  O33  C14
CONECT      C17    4 C15  C24  N26  H17
CONECT      C20    4 C24  H20 H20A H20B
CONECT      C21    4 S36  H21 H21A H21B
CONECT      C22    4 C8   N26  H22 H22A
CONECT      C24    4 C17  C20  C19  C18
CONECT     CL37    1 C12
CONECT      C12    3 C6   C10 CL37
CONECT      F34    1 C10
CONECT      N26    3 C17  C22  C16
CONECT      C19    4 C24  H19 H19A H19B
CONECT      C18    4 C24  H18 H18A H18B
CONECT      O33    2 C15 HO33
CONECT      C16    3 N26  O28  C14
CONECT      O28    1 C16
CONECT      C14    3 C13  C15  C16
CONECT      C2     3 C7   C1   H2
CONECT      N25    2 C13  S35
CONECT      S35    4 N25  O29  O30  C11
CONECT      O29    1 S35
CONECT      O30    1 S35
CONECT      C11    3 C7   S35  C9
CONECT      C9     3 C11  C3   C23
CONECT      C3     3 C9   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      C23    4 C9   N27  H23 H23A
CONECT      N27    3 C23  S36 HN27
CONECT      S36    4 C21  N27  O31  O32
CONECT      O31    1 S36
CONECT      O32    1 S36
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO33    1 O33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN27    1 N27
END   
HET    4MS             62
HETSYN     4MS N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydro
HETSYN   2 4MS xy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lamb
HETSYN   3 4MS da6-benzo [d]isothiazol-7-ylmethyl}-methanesulfonamide
HETNAM     4MS N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-
HETNAM   2 4MS hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1
HETNAM   3 4MS ,2-benzis othiazol-7-yl}methyl)methanesulfonamide
FORMUL      4MS    C24 H25 Cl1 F1 N3 O6 S2

RESIDUE   4MT     23
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C12
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C11
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   N8   H6   H7
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   S10  H8
CONECT      S10    1 C9
CONECT      C11    3 C5   C12  H10
CONECT      C12    3 C2   C11  H11
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 N8
END   
HET    4MT             23
HETSYN     4MT N-(4-hydroxyphenethyl)methanethioamide
HETNAM     4MT N-[2-(4-hydroxyphenyl)ethyl]thioformamide
FORMUL      4MT    C9 H11 N1 O1 S1

RESIDUE   4MU     21
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O1'
CONECT      C2     3 C3   O2   O1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM4  C4A
CONECT      O2     1 C2
CONECT      O1     2 C2   C8A
CONECT      CM4    4 C4   HM4 HM4A HM4B
CONECT      C4A    3 C5   C4   C8A
CONECT      C8A    3 O1   C4A  C8
CONECT      C8     3 C7   C8A  H8
CONECT      O1'    2 C7  HO1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
CONECT      H8     1 C8
CONECT     HO1'    1 O1'
END   
HET    4MU             21
HETSYN     4MU 4-methylumbelliferone
HETNAM     4MU 7-hydroxy-4-methyl-2H-chromen-2-one
FORMUL      4MU    C10 H8 O3

RESIDUE   4MV     20
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    4MV             20
HETNAM     4MV 4-METHYL VALERIC ACID
FORMUL      4MV    C6 H12 O2

RESIDUE   4MW     92
CONECT      O6     1 C19
CONECT      C19    3 O6   C20  N3
CONECT      C20    4 C19  C21  H1   H2
CONECT      C21    4 C20  C35  N4   H3
CONECT      C35    3 C21  N6   N5
CONECT      N6     2 C35  N7
CONECT      N7     2 N6   C36
CONECT      C36    3 N7   C37  N5
CONECT      C37    4 C36  H4   H5   H6
CONECT      N5     3 C35  C36  C30
CONECT      C30    3 N5   S    C29
CONECT      S      2 C30  C31
CONECT      C31    3 S    C32  C33
CONECT      C32    4 C31  H7   H8   H9
CONECT      C33    3 C31  C34  C29
CONECT      C34    4 C33  H10  H11  H12
CONECT      C29    3 C30  C33  C22
CONECT      C22    3 C29  C23  N4
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C27  H13
CONECT      C27    3 C28  C26  H14
CONECT      C26    3 C27  CL   C25
CONECT      CL     1 C26
CONECT      C25    3 C26  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      N4     2 C21  C22
CONECT      N3     3 C19  C18  H17
CONECT      C18    4 N3   C17  H18  H19
CONECT      C17    4 C18  C16  H20  H21
CONECT      C16    4 C17  C15  H22  H23
CONECT      C15    4 C16  N2   H24  H25
CONECT      N2     3 C15  C    H26
CONECT      C      3 N2   O    C1
CONECT      O      1 C
CONECT      C1     4 C    O1   H27  H28
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C13  C3
CONECT      C13    3 C2   C6   C14
CONECT      C6     3 C13  C5   C7
CONECT      C5     3 C6   C4   H29
CONECT      C4     3 C5   C3   H30
CONECT      C3     3 C2   C4   H31
CONECT      C14    3 C13  O5   N
CONECT      O5     1 C14
CONECT      N      3 C14  C7   C8
CONECT      C7     3 C6   N    O4
CONECT      O4     1 C7
CONECT      C8     4 N    C12  C9   H32
CONECT      C12    4 C8   C11  H33  H34
CONECT      C11    4 C12  C10  H35  H36
CONECT      C10    3 C11  O2   N1
CONECT      O2     1 C10
CONECT      N1     3 C10  C9   H37
CONECT      C9     3 C8   N1   O3
CONECT      O3     1 C9
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 C32
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H10    1 C34
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C28
CONECT      H14    1 C27
CONECT      H15    1 C25
CONECT      H16    1 C24
CONECT      H17    1 N3
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 N2
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C5
CONECT      H30    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C8
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 N1
END   
HET    4MW             92
HETSYN     4MW DB-2-190
HETNAM     4MW 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,
HETNAM   2 4MW 2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({
HETNAM   3 4MW 2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-
HETNAM   4 4MW 1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide
FORMUL      4MW    C38 H37 Cl1 N8 O7 S1

RESIDUE   4MX     32
CONECT      C1     4 C2   C    H1   H2
CONECT      O1     2 C11  H3
CONECT      O2     2 C9   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C6   C8   O3
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 O2   C8   C10
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 O1   C10  O
CONECT      O      1 C11
CONECT      O3     2 C7   H13
CONECT      C      4 C1   H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 O3
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    4MX             32
HETNAM     4MX 2,4-bis(oxidanyl)-6-pentyl-benzoic acid
FORMUL      4MX    C12 H16 O4

RESIDUE   4MY     44
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      P3     4 O13  O23  O33  O43
CONECT      C4     4 C3   C5   O14  H4
CONECT      P4     4 O14  O24  O34  O44
CONECT      C5     4 C4   C6   O15  H5
CONECT      P5     4 O15  O25  O35  O45
CONECT      C6     4 C1   C5   O16  H6
CONECT      P6     4 O16  O26  O36  O46
CONECT      O11    2 C1  HO11
CONECT      O12    2 C2  HO12
CONECT      O13    2 C3   P3
CONECT      O14    2 C4   P4
CONECT      O15    2 C5   P5
CONECT      O16    2 C6   P6
CONECT      O23    1 P3
CONECT      O24    2 P4  HO24
CONECT      O25    2 P5  HO25
CONECT      O26    2 P6  HO26
CONECT      O33    2 P3  HO33
CONECT      O34    2 P4  HO34
CONECT      O35    1 P5
CONECT      O36    2 P6  HO36
CONECT      O43    2 P3  HO43
CONECT      O44    1 P4
CONECT      O45    2 P5  HO45
CONECT      O46    1 P6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO11    1 O11
CONECT     HO12    1 O12
xxCONECT     HO24    1 O24
xxCONECT     HO25    1 O25
xxCONECT     HO26    1 O26
xxCONECT     HO33    1 O33
xxCONECT     HO34    1 O34
xxCONECT     HO36    1 O36
xxCONECT     HO43    1 O43
xxCONECT     HO45    1 O45
END   
HET    4MY             44
HETNAM     4MY Myo inositol 3,4,5,6 tetrakisphosphate
FORMUL      4MY    C6 H16 O18 P4

RESIDUE   4MZ     12
CONECT      CG     3 ND1  CD2  C4
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C4     4 CG   H41  H42  H43
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    4MZ             12
HETNAM     4MZ 4-METHYLIMIDAZOLE
FORMUL      4MZ    C4 H6 N2

RESIDUE   4N0     34
CONECT      C02    3 C03  C21  I01
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C20  N06
CONECT      C07    3 C09  N06  O08
CONECT      C09    4 C07  C10  C19  H3
CONECT      C10    4 C09  C11  H4   H5
CONECT      C11    3 C10  N13  O12
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C09  C14  C18
CONECT      C20    3 C05  C21  H10
CONECT      C21    3 C02  C20  H11
CONECT      I01    1 C02
CONECT      N06    3 C05  C07  H12
CONECT      N13    3 C11  C14  H13
CONECT      O08    1 C07
CONECT      O12    1 C11
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 N06
CONECT      H13    1 N13
END   
HET    4N0             34
HETNAM     4N0 (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro
HETNAM   2 4N0 -1~{H}-quinoline-4-carboxamide
FORMUL      4N0    C16 H13 I1 N2 O2

RESIDUE   4N1     42
CONECT      C1     3 O1   N2   C6
CONECT      O1     2 C1   C10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N7
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   N9   N11
CONECT      N9     2 C4   C8
CONECT      C10    4 O1  H101 H102 H103
CONECT      N11    3 C8   C12  C16
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  O14  C15
CONECT      O14    2 C14  C21
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 C12  S20 H171 H172
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C15 H191 H192 H193
CONECT      S20    2 C17  H1
CONECT      C21    4 O14 H211 H212 H213
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H172    1 C17
CONECT      H1     1 S20
END   
HET    4N1             42
HETNAM     4N1 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3
HETNAM   2 4N1 ,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
FORMUL      4N1    C16 H19 N4 O2 S1 1+

RESIDUE   4N2     24
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO1    1 O1
END   
HET    4N2             24
HETSYN     4N2 beta-L-idose; L-idose; idose
HETNAM     4N2 beta-L-idopyranose
FORMUL      4N2    C6 H12 O6

RESIDUE   4N3     42
CONECT      N      3 CA   CO1  H1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG13 HG11 HG12
CONECT      CG2    4 CB  HG22 HG23 HG21
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CO1    3 N    O2   CD
CONECT      O2     1 CO1
CONECT      CD     4 CO1  CE   HD2  HD1
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CH   HF2  HF1
CONECT      CH     4 CF   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   HK3  HK2  HK1
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG21    1 CG2
CONECT      OXT    2 C    HXT
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF2    1 CF
CONECT      HF1    1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK3    1 CK
CONECT      HK2    1 CK
CONECT      HK1    1 CK
CONECT      HXT    1 OXT
END   
HET    4N3             42
HETNAM     4N3 N-octanoyl-D-valine
FORMUL      4N3    C13 H25 N1 O3

RESIDUE   4N5     38
CONECT      CAA    4 CAK  HAB  HAC  HAA
CONECT      CAK    3 CAA  OAB  CAL
CONECT      OAB    1 CAK
CONECT      CAL    3 CAK  CAG  CAD
CONECT      CAG    3 CAL  CAM  HAH
CONECT      CAD    3 CAL  CAC  HAE
CONECT      CAC    3 CAD  CAE  HAD
CONECT      CAE    3 CAC  CAM  HAF
CONECT      CAM    3 CAG  CAE  NAN
CONECT      NAN    3 CAM  NAJ  CAF
CONECT      NAJ    2 NAN  NAI
CONECT      NAI    2 NAJ  NAH
CONECT      NAH    2 NAI  CAF
CONECT      CAF    3 NAN  NAH  S1
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
CONECT      HAH    1 CAG
CONECT      HAE    1 CAD
CONECT      HAD    1 CAC
CONECT      HAF    1 CAE
CONECT      S1     4 CAF  C1   O1   O2
CONECT      C1     4 S1   C2   H1   H2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   H6
CONECT      CL1    1 C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
END   
HET    4N5             38
HETNAM     4N5 1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phe
HETNAM   2 4N5 nyl)ethanone
FORMUL      4N5    C16 H13 Cl1 N4 O3 S1

RESIDUE   4N6     24
CONECT      OAA    1 NAQ
CONECT      NAQ    3 OAA  OAC  CAN
CONECT      OAC    1 NAQ
CONECT      CAN    3 NAQ  CAP  CAM
CONECT      CAP    3 CAN  NAI  CAO
CONECT      NAI    2 CAP  OAK
CONECT      OAK    2 NAI  NAH
CONECT      NAH    2 OAK  CAO
CONECT      CAO    3 CAP  NAH  CAL
CONECT      CAL    3 CAO  CAE  CL1
CONECT      CAE    3 CAL  CAM  HAE
CONECT      CAM    3 CAN  CAE  NAJ
CONECT      NAJ    3 CAM  CAG  HAJ
CONECT      CAG    4 NAJ  CAF  HAH  HAI
CONECT      CAF    4 CAG  OAB  HAG  HAF
CONECT      OAB    2 CAF  HAB
CONECT      HAE    1 CAE
CONECT      HAJ    1 NAJ
CONECT      HAH    1 CAG
CONECT      HAI    1 CAG
CONECT      HAG    1 CAF
CONECT      HAF    1 CAF
CONECT      HAB    1 OAB
CONECT      CL1    1 CAL
END   
HET    4N6             24
HETNAM     4N6 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]eth
HETNAM   2 4N6 anol
FORMUL      4N6    C8 H7 Cl1 N4 O4

RESIDUE   4N7     46
CONECT      N      3 CA   CD   C7
CONECT      CA     4 N    CB   C    H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H5
CONECT      CD     4 N    CG   H6   H7
CONECT      C      3 CA   OXT  O2
CONECT      OXT    2 C    HXT
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   C4
CONECT      C2     3 C1   C3   C21
CONECT      C3     3 C2   C6   H9
CONECT      C6     3 C3   C8   H10
CONECT      C8     3 C6   C10  C5
CONECT      C10    4 C8   H11  H12  H13
CONECT      C5     3 C8   C21  H14
CONECT      C21    3 C2   C5   H15
CONECT      C4     3 C1   C7   H16
CONECT      C7     3 N    C4   C9
CONECT      C9     3 C7   C12  C11
CONECT      C12    3 C9   C14  H17
CONECT      C14    3 C12  C15  H18
CONECT      C15    3 C14  C13  H19
CONECT      C13    3 C15  C11  H20
CONECT      C11    3 C9   C13  H21
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CD
CONECT      H7     1 CD
CONECT      H9     1 C3
CONECT      H10    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C5
CONECT      H15    1 C21
CONECT      H16    1 C4
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C13
CONECT      H21    1 C11
CONECT      O2     1 C
CONECT      HXT    1 OXT
END   
HET    4N7             46
HETNAM     4N7 1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl
HETNAM   2 4N7 ]-L-proline
FORMUL      4N7    C21 H21 N1 O3

RESIDUE   4N8     31
CONECT      C      3 CA   OXT  O2
CONECT      N      3 CA   CD   C1
CONECT      CA     4 C    N    CB   H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      OXT    2 C    HXT
CONECT      CG     4 CB   CD   H5   H6
CONECT      CD     4 N    CG   H7   H8
CONECT      S1     1 C1
CONECT      C1     3 N    S1   N1
CONECT      N1     3 C1   C2   H9
CONECT      C2     4 N1   C4   H10  H11
CONECT      C4     3 C2   O1   C5
CONECT      O1     2 C4   C7
CONECT      C7     3 O1   C6   H12
CONECT      C6     3 C7   C5   H13
CONECT      C5     3 C4   C6   H14
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 CD
CONECT      H8     1 CD
CONECT      H9     1 N1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      O2     1 C
CONECT      HXT    1 OXT
END   
HET    4N8             31
HETNAM     4N8 1-[(furan-2-ylmethyl)carbamothioyl]-L-proline
FORMUL      4N8    C11 H14 N2 O3 S1

RESIDUE   4N9     35
CONECT      C      3 CA   O    OXT
CONECT      N1     1 C10
CONECT      N      3 C1   CA   CD
CONECT      C3     4 C4   N2   H2   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H6
CONECT      C10    2 N1   C7
CONECT      C9     3 C4   C8   H7
CONECT      N2     3 C3   C1   H8
CONECT      C1     3 N    N2   S1
CONECT      S1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     4 N    CG   HD2  HD1
CONECT      O      1 C
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 N2
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4N9             35
HETNAM     4N9 1-[(4-cyanobenzyl)carbamothioyl]-L-proline
FORMUL      4N9    C14 H15 N3 O2 S1

RESIDUE   4NA     30
CONECT      C1     3 C2   C6   O28
CONECT      C2     3 C1   C3  CL27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C4   C11  H12
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O26    2 C19  H26
CONECT     CL27    1 C2
CONECT      O28    2 C1   H28
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 O26
CONECT      H28    1 O28
END   
HET    4NA             30
HETNAM     4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
FORMUL      4NA    C16 H11 Cl1 O2

RESIDUE   4NB     17
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C4   O1'  O2'
CONECT      O1'    1 N
CONECT      O2'    1 N
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4NB             17
HETSYN     4NB PARA NITROBENZOIC ACID
HETNAM     4NB 4-NITROBENZOIC ACID
FORMUL      4NB    C7 H5 N1 O4

RESIDUE   4NC     16
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      N9     3 C4   O10  O11
CONECT      O10    1 N9
CONECT      O11    1 N9
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    4NC             16
HETNAM     4NC 4-NITROCATECHOL
FORMUL      4NC    C6 H5 N1 O4

RESIDUE   4ND     35
CONECT      C1     3 O1   N5   N4
CONECT      O1     1 C1
CONECT      N5     3 C1   C3   C9
CONECT      C3     3 N5   C4   C8
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C5   C7  HC61
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C3   C7  HC81
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      N4     3 C1   N3  HN41
CONECT      N3     3 N4   C15 HN31
CONECT      N2     3 C15 HN21 HN22
CONECT      N1     2 C15 HN11
CONECT      C15    3 N3   N2   N1
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     HN41    1 N4
CONECT     HN31    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
END   
HET    4ND             35
HETNAM     4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE
FORMUL      4ND    C14 H15 N5 O1

RESIDUE   4NE     53
CONECT      C10    4 P01  C11  H10 H10A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      P01    4 C10  C02  C06  C14
CONECT      C02    4 P01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  H05 H05A H05B
CONECT      C06    4 P01  C07  H06 H06A
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  H09 H09A H09B
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    4 C15  P01  H14 H14A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    4NE             53
HETNAM     4NE tetrabutylphosphonium
FORMUL      4NE    C16 H36 P1 1+

RESIDUE   4NF     18
CONECT      N2     3 C4   C5   H1
CONECT      S2     1 C4
CONECT      C4     3 N2   S2   H3
CONECT      O4     1 N3
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   N3
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C5   C9   H8
CONECT      N3     3 O4   C8   O3
CONECT      O3     1 N3
CONECT      H1     1 N2
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
END   
HET    4NF             18
HETSYN     4NF 4-NITROPHENYL ISOTHIOCYANATE, bound form
HETNAM     4NF N-(4-nitrophenyl)thioformamide
FORMUL      4NF    C7 H6 N2 O2 S1

RESIDUE   4NG     20
CONECT      CAA    3 CAE  NAB  OAG
CONECT      CAC    4 CAD  NAB  OAH  H1
CONECT      CAD    4 CAC  CAE  H2   H3
CONECT      CAE    4 CAA  CAD  PAI  H4
CONECT      NAB    3 CAA  CAC  OAF
CONECT      OAF    2 NAB  H5
CONECT      OAG    1 CAA
CONECT      OAH    2 CAC  H6
CONECT      OAJ    2 PAI  H7
CONECT      OAK    1 PAI
CONECT      OAL    2 PAI  H8
CONECT      PAI    4 CAE  OAJ  OAK  OAL
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 OAF
CONECT      H6     1 OAH
xxCONECT      H7     1 OAJ
xxCONECT      H8     1 OAL
END   
HET    4NG             20
HETNAM     4NG [(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic 
HETNAM   2 4NG acid
FORMUL      4NG    C4 H8 N1 O6 P1

RESIDUE   4NH     50
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   C3   S1   C17
CONECT      C3     4 C2   N1   C16  H3
CONECT      N1     3 C3   C4   S2
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C2   C5
CONECT      S2     4 N1   O1   O2   C6
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C6     3 S2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15 HN21 HN22
CONECT      C16    3 C3   O4   N3
CONECT      O4     1 C16
CONECT      N3     3 C16  O5   HN3
CONECT      O5     2 N3   HO5
CONECT      C17    4 C2  H171 H172 H173
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    4NH             50
HETNAM     4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROX
HETNAM   2 4NH Y-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      4NH    C17 H23 N3 O5 S2

RESIDUE   4NI     16
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      O11    1 C1
CONECT      O12    2 C1  HO12
CONECT      N5     3 C4   O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO12    1 O12
END   
HET    4NI             16
HETNAM     4NI 4-nitrobutanoic acid
FORMUL      4NI    C4 H7 N1 O4

RESIDUE   4NJ     55
CONECT      C5     4 C6   C13  H1   H2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  CL1
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  H6
CONECT      CL1    1 C9
CONECT      C13    4 C5   C14  N18  O21
CONECT      C14    3 C13  C15  C44
CONECT      C15    3 C14  C16  C28
CONECT      C16    3 C15  N18  O20
CONECT      N18    3 C13  C16  C19
CONECT      C19    4 N18  H7   H8   H9
CONECT      O20    1 C16
CONECT      O21    2 C13  H10
CONECT      C28    4 C15  C37  H11  H12
CONECT      C37    3 C28  C38  C42
CONECT      C38    3 C37  C39  H13
CONECT      C39    3 C38  C40  H14
CONECT      C40    3 C39  C41  CL2
CONECT      C41    3 C40  C42  H15
CONECT      C42    3 C37  C41  H16
CONECT      CL2    1 C40
CONECT      C44    3 C14  C45  C48
CONECT      C45    3 C44  C46  C59
CONECT      C46    3 C45  N49  C56
CONECT      C48    3 C44  N49  H17
CONECT      N49    3 C46  C48  H18
CONECT      C56    3 C46  C57  H19
CONECT      C57    3 C56  C58  CL3
CONECT      C58    3 C57  C59  H20
CONECT      C59    3 C45  C58  H21
CONECT      CL3    1 C57
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 O21
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C38
CONECT      H14    1 C39
CONECT      H15    1 C41
CONECT      H16    1 C42
CONECT      H17    1 C48
CONECT      H18    1 N49
CONECT      H19    1 C56
CONECT      H20    1 C58
CONECT      H21    1 C59
END   
HET    4NJ             55
HETNAM     4NJ (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)
HETNAM   2 4NJ -5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
FORMUL      4NJ    C27 H21 Cl3 N2 O2

RESIDUE   4NK     60
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   H2   H3   H6
CONECT      CB     4 CA   CAN  HB2  HB1
CONECT      CAN    4 CB   CAU  HAO  HAN
CONECT      CAU    3 CAN  OAE  NAS
CONECT      OAE    1 CAU
CONECT      NAS    3 CAU  CBB  HAS
CONECT      CBB    4 NAS  CAW  CAQ  HBB
CONECT      CAW    3 CBB  OAK  OAG
CONECT      OAK    1 CAW
CONECT      OAG    2 CAW  H4
CONECT      CAQ    4 CBB  SBD  HAQ  HB4
CONECT      SBD    3 CAQ  OAI  CAZ
CONECT      OAI    1 SBD
CONECT      CAZ    3 SBD  NAR  NAT
CONECT      NAR    2 CAZ  CAY
CONECT      NAT    3 CAZ  CAM  HAT
CONECT      CAM    3 NAT  CAY  HAM
CONECT      CAY    3 NAR  CAM  CAP
CONECT      CAP    4 CAY  CBC  HB3  HAP
CONECT      CBC    4 CAP  CAX  NBE  HBC
CONECT      CAX    3 CBC  OAL  OAH
CONECT      OAL    1 CAX
CONECT      OAH    2 CAX  H7
CONECT      NBE    4 CBC  CAB  CAC  CAA
CONECT      CAB    4 NBE  HAF  HAE  HAD
CONECT      CAC    4 NBE  HAI  HAH  HAG
CONECT      CAA    4 NBE  HAA  HAC  HAB
CONECT      H1     1 O
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HAO    1 CAN
CONECT      HAN    1 CAN
CONECT      HAS    1 NAS
CONECT      HBB    1 CBB
CONECT      H4     1 OAG
CONECT      HAQ    1 CAQ
CONECT      HB4    1 CAQ
CONECT      HAT    1 NAT
CONECT      HAM    1 CAM
CONECT      HB3    1 CAP
CONECT      HAP    1 CAP
CONECT      HBC    1 CBC
CONECT      H7     1 OAH
CONECT      HAF    1 CAB
CONECT      HAE    1 CAB
CONECT      HAD    1 CAB
CONECT      HAI    1 CAC
CONECT      HAH    1 CAC
CONECT      HAG    1 CAC
CONECT      HAA    1 CAA
CONECT      HAC    1 CAA
CONECT      HAB    1 CAA
CONECT      H6     1 N
END   
HET    4NK             60
HETNAM     4NK (1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-car
HETNAM   2 4NK boxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfin
HETNAM   3 4NK yl]ethyl}amino)-4-oxobutan-1-aminium
FORMUL      4NK    C17 H29 N5 O8 S1 2+

RESIDUE   4NL     15
CONECT      C2     3 C3   C1   H1
CONECT      C6     3 C5   C1   H4
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C6   C4   H3
CONECT      C1     3 C2   C6   N1
CONECT      N1     3 C1   H6   H7
CONECT      O1     2 C4   H5
CONECT      H2     1 C3
CONECT      H6     1 N1
CONECT      H3     1 C5
CONECT      H5     1 O1
CONECT      H4     1 C6
CONECT      H1     1 C2
CONECT      H7     1 N1
END   
HET    4NL             15
HETNAM     4NL 4-AMINOPHENOL
FORMUL      4NL    C6 H7 N1 O1

RESIDUE   4NM     19
CONECT      CAA    4 SAH  C1  HAA1 HAA2
CONECT      SAH    2 CAA  HAH
CONECT      CAD    3 CAF  C1   HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  NAK  CAG
CONECT      NAK    3 CAJ  OAC  OAB
CONECT      OAC    2 NAK  HOA
CONECT      OAB    1 NAK
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      C1     3 CAA  CAD  CAE
CONECT      CAE    3 CAG  C1   HAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAH    1 SAH
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HOA    1 OAC
END   
HET    4NM             19
HETNAM     4NM 4-NITROPHENYL METHANETHIOL
FORMUL      4NM    C7 H8 N1 O2 S1 1+

RESIDUE   4NN     25
CONECT      C1     3 O1   C2   O5
CONECT      O1     1 C1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C7   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    4NN             25
HETNAM     4NN N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydr
HETNAM   2 4NN o-2H-pyran-3-yl]acetamide
FORMUL      4NN    C8 H11 N1 O5

RESIDUE   4NO     22
CONECT      O16    2 P13  H1
CONECT      P13    4 O16  O15  O14  C4
CONECT      O15    2 P13  H2
CONECT      O14    1 P13
CONECT      C4     3 P13  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C7
CONECT      N1     3 C2   O8   O9
CONECT      O8     1 N1
CONECT      O9     1 N1
CONECT      C7     3 C2   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C5   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H6
xxCONECT      H1     1 O16
xxCONECT      H2     1 O15
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 O12
END   
HET    4NO             22
HETNAM     4NO 4-nitro-2-phosphonobenzoic acid
FORMUL      4NO    C7 H6 N1 O7 P1

RESIDUE   4NP     20
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 P    C1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      N      3 C4   O5   O6
CONECT      O5     1 N
CONECT      O6     1 N
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    4NP             20
HETNAM     4NP 4-NITROPHENYL PHOSPHATE
FORMUL      4NP    C6 H6 N1 O6 P1

RESIDUE   4NR     28
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAD    3 CAF  CAL  HAD
CONECT      CAL    3 CAD  FAC  CAE
CONECT      FAC    1 CAL
CONECT      CAE    3 CAL  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAF  CAG  CAP
CONECT      CAP    3 CAO  C5   CAH
CONECT      C5     3 CAP  C6   C4
CONECT      C6     3 C5   NAB  N1
CONECT      NAB    3 C6  HAB1 HAB2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAA  N3
CONECT      NAA    3 C2  HAA1 HAA2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 C5   N3   NAK
CONECT      NAK    2 C4   CAH
CONECT      CAH    3 CAP  NAK  HAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      H3     1 N3
END   
HET    4NR             28
HETNAM     4NR 5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diam
HETNAM   2 4NR ine
FORMUL      4NR    C12 H10 F1 N5

RESIDUE   4NS     19
CONECT      O6     1 N
CONECT      N      3 O6   O5   C4
CONECT      O5     1 N
CONECT      C4     3 N    C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   S
CONECT      S      4 O1   O2   O3   O4
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    H4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H4     1 O4
END   
HET    4NS             19
HETSYN     4NS 4-nitrophenyl hydrogen sulfate
HETNAM     4NS 4-nitrophenyl sulfate
FORMUL      4NS    C6 H5 N1 O6 S1

RESIDUE   4NT     40
CONECT      N1     3 CA1  H1   H2
CONECT      CA1    4 N1   CB1  C1   H4
CONECT      CB1    4 CA1  CG1  OG1  H5
CONECT      CG1    4 CB1  H6   H7   H8
CONECT      OG1    2 CB1  H9
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3   H10  H11
CONECT      C3     3 CA3  O3   O1
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  H13
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H15
CONECT      CD2    3 CG2  CE2  H16
CONECT      CE1    3 CD1  CZ   CL1
CONECT      CE2    3 CD2  CZ   H17
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H3
CONECT      CL1    1 CE1
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 CA1
CONECT      H5     1 CB1
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 OG1
CONECT      H10    1 CA3
CONECT      H11    1 CA3
CONECT      H13    1 CB2
CONECT      H15    1 CD1
CONECT      H16    1 CD2
CONECT      H17    1 CE2
CONECT      O1     2 C3   H12
CONECT      H3     1 OH
CONECT      H12    1 O1
END   
HET    4NT             40
HETSYN     4NT PEPTIDE DERIVED CHROMOPHORE
HETNAM     4NT [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(3-chloro-4
HETNAM   2 4NT -hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl
HETNAM   3 4NT ]acetic acid
FORMUL      4NT    C15 H16 Cl1 N3 O5

RESIDUE   4NU     40
CONECT      N1     3 CA1  H1   H2
CONECT      CA1    4 N1   CB1  C1   H4
CONECT      CB1    4 CA1  CG1  OG1  H5
CONECT      CG1    4 CB1  H6   H7   H8
CONECT      OG1    2 CB1  H9
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3   H10  H11
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  H15
CONECT      CG2    4 CB2  CD1  CD2  H16
CONECT      CD1    3 CG2  CE1  H17
CONECT      CD2    3 CG2  CE2  H18
CONECT      CE1    3 CD1  CZ   CL1
CONECT      CE2    3 CD2  CZ   CL2
CONECT      CZ     3 CE1  CE2  O4
CONECT      O4     1 CZ
CONECT      CL1    1 CE1
CONECT      CL2    1 CE2
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 CA1
CONECT      H5     1 CB1
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 OG1
CONECT      H10    1 CA3
CONECT      H11    1 CA3
CONECT      OXT    2 C3   HXT
CONECT      H15    1 CB2
CONECT      H16    1 CG2
CONECT      H17    1 CD1
CONECT      H18    1 CD2
CONECT      HXT    1 OXT
END   
HET    4NU             40
HETSYN     4NU PEPTIDE DERIVED CHROMOPHORE
HETNAM     4NU {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3,5-dichl
HETNAM   2 4NU oro-4-oxocyclohexa-2,5-dien-1-yl)methylidene]-5-oxo-4,5
HETNAM   3 4NU -dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      4NU    C15 H15 Cl2 N3 O5

RESIDUE   4NX     51
CONECT      CL1    1 C40
CONECT      C40    3 CL1  C39  C41
CONECT      C39    3 C40  C38  H1
CONECT      C38    3 C39  C37  H2
CONECT      C41    3 C40  C42  H3
CONECT      C42    3 C41  C37  H4
CONECT      C37    3 C38  C42  C28
CONECT      C28    4 C37  C15  H5   H6
CONECT      C15    3 C28  C16  C14
CONECT      C16    3 C15  O20  O18
CONECT      O20    1 C16
CONECT      O18    2 C16  C13
CONECT      C13    4 O18  O21  C5   C14
CONECT      O21    2 C13  H7
CONECT      C5     4 C13  C6   H8   H9
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H10
CONECT      C10    3 C11  C9   H11
CONECT      C7     3 C6   C8   H12
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C10  C8   CL2
CONECT      CL2    1 C9
CONECT      C14    3 C15  C13  C44
CONECT      C44    3 C14  C48  C45
CONECT      C48    3 C44  N49  H14
CONECT      N49    3 C48  C46  H15
CONECT      C46    3 N49  C45  C56
CONECT      C45    3 C44  C46  C59
CONECT      C56    3 C46  C57  H16
CONECT      C57    3 C56  CL3  C58
CONECT      CL3    1 C57
CONECT      C58    3 C57  C59  H17
CONECT      C59    3 C45  C58  H18
CONECT      H1     1 C39
CONECT      H2     1 C38
CONECT      H3     1 C41
CONECT      H4     1 C42
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 O21
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C48
CONECT      H15    1 N49
CONECT      H16    1 C56
CONECT      H17    1 C58
CONECT      H18    1 C59
END   
HET    4NX             51
HETNAM     4NX (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)
HETNAM   2 4NX -5-hydroxyfuran-2(5H)-one
FORMUL      4NX    C26 H18 Cl3 N1 O3

RESIDUE   4NY     47
CONECT      C24    3 O    O1   C1
CONECT      C23    2 C6   N1
CONECT      C22    3 C17  C21  H1
CONECT      C14    3 C15  C13  H2
CONECT      C15    3 C14  C8   C10
CONECT      C16    4 C17  N    H3   H4
CONECT      C17    3 C22  C16  C18
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  F
CONECT      C21    3 C22  C20  H7
CONECT      O      1 C24
CONECT      O1     2 C24  H8
CONECT      C1     3 C24  C2   C
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H11
CONECT      C      3 C1   C5   H12
CONECT      C6     3 C23  C4   C7
CONECT      N1     1 C23
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C15  C7   C9
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C13  CL   C11
CONECT      CL     1 C12
CONECT      C11    3 C12  C10  H15
CONECT      C10    3 C15  C11  N
CONECT      N      3 C16  C10  C9
CONECT      C9     3 C8   N    H16
CONECT      F      1 C20
CONECT      H1     1 C22
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 O1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C5
CONECT      H12    1 C
CONECT      H13    1 C7
CONECT      H14    1 C13
CONECT      H15    1 C11
CONECT      H16    1 C9
END   
HET    4NY             47
HETNAM     4NY 4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-
HETNAM   2 4NY cyanoethenyl}benzoic acid
FORMUL      4NY    C25 H16 Cl1 F1 N2 O2

RESIDUE   4NZ     19
CONECT      S      4 N1   O1   O2   C4
CONECT      C1     3 C2   C6   N7
CONECT      N1     3 S    HN1 HN1A
CONECT      O1     1 S
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C1   O12  O13
CONECT      O12    1 N7
CONECT      O13    1 N7
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4NZ             19
HETNAM     4NZ 4-nitrobenzenesulfonamide
FORMUL      4NZ    C6 H6 N2 O4 S1

RESIDUE   4O0     58
CONECT      C1     4 N    C    H1   H2
CONECT      C2     3 C3   C7   N
CONECT      C3     3 C2   C4   F1
CONECT      C4     3 C3   C5   CL
CONECT      N1     3 C18  C21  C
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   S
CONECT      C9     3 C8   C10  N
CONECT      C10    4 C9   H5   H6   H7
CONECT      O1     2 C17  H8
CONECT      O2     1 C17
CONECT      C11    3 C12  C16  S
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  F
CONECT      C17    3 O1   O2   C15
CONECT      C18    4 N1   C19  H12  H13
CONECT      C19    4 C18  C20  C27  C26
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 N1   C20  C22
CONECT      C22    3 C21  C23  H14
CONECT      F1     1 C3
CONECT      CL     1 C4
CONECT      S      2 C8   C11
CONECT      F      1 C16
CONECT      N      3 C1   C2   C9
CONECT      C      3 C1   N1   O
CONECT      O      1 C
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  H17
CONECT      C27    4 C19  C26  H18  H19
CONECT      C26    4 C19  C27  H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 O1
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    4O0             58
HETNAM     4O0 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclop
HETNAM   2 4O0 ropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulf
HETNAM   3 4O0 anyl)-2-fluorobenzoic acid
FORMUL      4O0    C28 H21 Cl1 F2 N2 O3 S1

RESIDUE   4O1     69
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N01  C19  H4
CONECT      N01    3 C02  C03  C18
CONECT      C03    4 N01  C04  H5   H6
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    4 C04  N02  C18  H9
CONECT      N02    3 C05  C06  S
CONECT      C06    4 N02  C07  H10  H11
CONECT      C07    3 C06  N03  O01
CONECT      N03    3 C07  H12  H13
CONECT      O01    1 C07
CONECT      S      4 N02  O02  O03  C08
CONECT      O02    1 S
CONECT      O03    1 S
CONECT      C08    3 S    C09  C17
CONECT      C09    3 C08  C10  H14
CONECT      C10    3 C09  C11  H15
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  CL   C14
CONECT      CL     1 C13
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C08  C16  H19
CONECT      C18    3 N01  C05  O04
CONECT      O04    1 C18
CONECT      C19    3 C02  O1   N04
CONECT      O1     1 C19
CONECT      N04    3 C19  C20  C1
CONECT      C20    4 N04  C21  H20  H21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  N1   H24  H25
CONECT      N1     3 C22  C23  C24
CONECT      C23    4 N1   H27  H28  H29
CONECT      C24    4 N1   C1   H30  H31
CONECT      C1     4 N04  C24  H32  H33
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 N03
CONECT      H13    1 N03
CONECT      H14    1 C09
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C1
CONECT      H33    1 C1
END   
HET    4O1             69
HETSYN     4O1 GTC000401
HETNAM     4O1 N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[
HETNAM   2 4O1 (2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2
HETNAM   3 4O1 -oxopyrrolidin-3-yl}glycinamide
FORMUL      4O1    C25 H32 Cl1 N5 O5 S1

RESIDUE   4O2     51
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     3 C2   O2   O1
CONECT      C4     3 C5   O3   N
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C9   H6   H7
CONECT      C7     4 C8   N1   H8   H9
CONECT      C8     3 C7   N2   C9
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H10
CONECT      C13    3 C14  C12  H11
CONECT      C14    3 C13  C15  H12
CONECT      C17    3 C18  C22  C16
CONECT      C19    3 C20  C18  H13
CONECT      C21    3 C20  C22  H14
CONECT      F      1 C20
CONECT      C20    3 C19  C21  F
CONECT      C18    3 C17  C19  H15
CONECT      C22    3 C17  C21  H16
CONECT      C16    4 C17  N2   H17  H18
CONECT      N2     3 C8   C16  C15
CONECT      N1     3 C5   C7   C
CONECT      C      3 N1   O    N
CONECT      O      1 C
CONECT      C15    3 C10  C14  N2
CONECT      C12    3 C11  C13  H19
CONECT      C9     3 C6   C8   C10
CONECT      O3     1 C4
CONECT      N      3 C1   C4   C
CONECT      O2     2 C3   H20
CONECT      O1     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C18
CONECT      H16    1 C22
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C12
CONECT      H20    1 O2
END   
HET    4O2             51
HETNAM     4O2 3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetra
HETNAM   2 4O2 hydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]
HETNAM   3 4O2 propanoic acid
FORMUL      4O2    C23 H20 F1 N3 O4

RESIDUE   4O3     42
CONECT      C15    4 N1   C14  H1   H2
CONECT      C17    3 N2   O    C18
CONECT      O1     1 C16
CONECT      C16    3 O1   N2   N1
CONECT      N2     3 C17  C16  H3
CONECT      O      1 C17
CONECT      C18    4 C17  C19  N1   H4
CONECT      C19    4 C18  C13  H5   H6
CONECT      C13    3 C19  C8   C14
CONECT      C8     3 C13  C9   C7
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C7   H10
CONECT      C7     3 C8   C12  N
CONECT      N1     3 C15  C16  C18
CONECT      C14    3 C15  C13  N
CONECT      N      3 C7   C14  C6
CONECT      C6     4 N    C5   H11  H12
CONECT      C5     3 C6   C2   C4
CONECT      C2     3 C5   C1   H13
CONECT      C1     3 C2   C    H14
CONECT      C4     3 C5   C3   H15
CONECT      C3     3 C4   C    H16
CONECT      C      3 C1   C3   F
CONECT      F      1 C
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 N2
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 C4
CONECT      H16    1 C3
END   
HET    4O3             42
HETNAM     4O3 (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imid
HETNAM   2 4O3 azo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
FORMUL      4O3    C20 H16 F1 N3 O2

RESIDUE   4O4     64
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   N6   H6   H7
CONECT      N6     3 C5   C7   S23
CONECT      C7     4 N6   C8   C21  H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   N10  H10
CONECT      N10    3 C9   C11  C21
CONECT      C11    4 N10  C12  C13  H11
CONECT      C12    4 C11  H12  H13  H14
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  C20
CONECT      C16    4 N15  C17  H15  H16
CONECT      C17    4 C16  O18  H17  H18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H19  H20
CONECT      C20    4 N15  C19  H21  H22
CONECT      C21    3 C7   N10  O22
CONECT      O22    1 C21
CONECT      S23    4 N6   O24  O25  C26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      C26    3 S23  C27  C36
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  CL1  C33
CONECT      CL1    1 C31
CONECT      C33    3 C31  C34  H26
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C29  C34  C36
CONECT      C36    3 C26  C35  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C30
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C36
END   
HET    4O4             64
HETNAM     4O4 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan
HETNAM   2 4O4 -2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)
HETNAM   3 4O4 naphthalene-2-sulfonamide
FORMUL      4O4    C25 H28 Cl1 N3 O6 S1

RESIDUE   4O5     44
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   H4
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C11
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   N12
CONECT      C9     3 C8   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C5   C9   H7
CONECT      N12    3 C8   C13  C28
CONECT      C13    3 N12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    4 C14  N16  C28  H10
CONECT      N16    3 C15  S17  H11
CONECT      S17    4 N16  O18  O19  C20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      C20    3 S17  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24 CL26  S27
CONECT     CL26    1 C25
CONECT      S27    2 C22  C25
CONECT      C28    3 N12  C15  O29
CONECT      O29    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N2
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 N16
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    4O5             44
HETNAM     4O5 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfo
HETNAM   2 4O5 nyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N
HETNAM   3 4O5 -methylbenzamide
FORMUL      4O5    C18 H15 Cl1 F1 N3 O4 S2

RESIDUE   4O6     53
CONECT      C01    4 C05  H1   H2   H3
CONECT      C05    4 C01  C07  N23  H4
CONECT      C07    3 C05  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  C20
CONECT      C10    4 N09  C13  H5   H6
CONECT      C13    4 C10  O16  H7   H8
CONECT      O16    2 C13  C17
CONECT      C17    4 O16  C20  H9   H10
CONECT      C20    4 N09  C17  H11  H12
CONECT      N23    3 C05  C24  C52
CONECT      C24    4 N23  C27  H13  H14
CONECT      C27    4 C24  C30  H15  H16
CONECT      C30    4 C27  N32  C52  H17
CONECT      N32    3 C30  S34  H18
CONECT      S34    4 N32  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    3 S34  C39  H19
CONECT      C39    3 C37  C41  H20
CONECT      C41    3 C39  C42  C50
CONECT      C42    3 C41  C44  H21
CONECT      C44    3 C42  C46  H22
CONECT      C46    3 C44  CL1  C48
CONECT      CL1    1 C46
CONECT      C48    3 C46  C50  H23
CONECT      C50    3 C41  C48  H24
CONECT      C52    3 N23  C30  O53
CONECT      O53    1 C52
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 N32
CONECT      H19    1 C37
CONECT      H20    1 C39
CONECT      H21    1 C42
CONECT      H22    1 C44
CONECT      H23    1 C48
CONECT      H24    1 C50
END   
HET    4O6             53
HETSYN     4O6 GTC000406
HETNAM     4O6 (E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-y
HETNAM   2 4O6 l)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfona
HETNAM   3 4O6 mide
FORMUL      4O6    C19 H24 Cl1 N3 O5 S1

RESIDUE   4O7     65
CONECT      O4     2 C25  C21
CONECT      C25    4 O4   C24  N3   H1
CONECT      C24    4 C25  C23  H2   H3
CONECT      C23    4 C24  C22  N4   H4
CONECT      C22    4 C23  C21  O6   H5
CONECT      C21    4 O4   C22  C26  N2
CONECT      C26    4 C21  H6   H7   H8
CONECT      N2     3 C21  C18  C17
CONECT      C18    3 N2   C19  C11
CONECT      C19    3 C18  C6   N3
CONECT      C6     3 C19  C7   C5
CONECT      C7     4 C6   C10  C8   H9
CONECT      C10    4 C7   C11  C9   H10
CONECT      C11    3 C18  C10  C12
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 N2   C12  C16
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C9     4 C10  N1   H15  H16
CONECT      N1     3 C9   C8   H17
CONECT      C8     4 C7   N1   O5   H19
CONECT      O5     2 C8   H20
CONECT      C5     3 C6   C20  C4
CONECT      C20    3 C5   C1   N3
CONECT      C1     3 C20  C2   H21
CONECT      C2     3 C1   C3   H22
CONECT      C3     3 C2   C4   H23
CONECT      C4     3 C5   C3   H24
CONECT      N3     3 C25  C19  C20
CONECT      O6     2 C22  C27
CONECT      C27    4 O6   H25  H26  H27
CONECT      N4     3 C23  C28  H28
CONECT      C28    4 N4   H30  H31  H32
CONECT      H1     1 C25
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 N1
CONECT      H19    1 C8
CONECT      H20    1 O5
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C4
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 N4
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
END   
HET    4O7             65
HETSYN     4O7 staurosporine
HETNAM     4O7 (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methy
HETNAM   2 4O7 lamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epox
HETNAM   3 4O7 y-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyc
HETNAM   4 4O7 lopenta[e]-as-indacen-14-ol
FORMUL      4O7    C28 H30 N4 O3

RESIDUE   4O8     36
CONECT      O21    2 C19  H1
CONECT      C19    3 O21  O20  C18
CONECT      O20    1 C19
CONECT      C18    4 C19  O17  H2   H3
CONECT      O17    2 C18  C11
CONECT      C11    3 O17  C13  C10
CONECT      C13    3 C11  C15  H4
CONECT      C15    3 C13  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C12  H5
CONECT      C12    3 C14  C10  H6
CONECT      C10    3 C11  C12  C9
CONECT      C9     3 C10  O16  N8
CONECT      O16    1 C9
CONECT      N8     3 C9   C7   H7
CONECT      C7     4 N8   C1   H8   H9
CONECT      C1     3 C7   C2   C3
CONECT      C2     3 C1   F25  C4
CONECT      F25    1 C2
CONECT      C3     3 C1   F24  C5
CONECT      F24    1 C3
CONECT      C5     3 C3   C6   H10
CONECT      C6     3 C5   BR2  C4
CONECT      BR2    1 C6
CONECT      C4     3 C2   C6   H11
CONECT      H1     1 O21
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 N8
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C5
CONECT      H11    1 C4
END   
HET    4O8             36
HETNAM     4O8 {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophen
HETNAM   2 4O8 oxy}acetic acid
FORMUL      4O8    C16 H11 Br1 Cl1 F2 N1 O4

RESIDUE   4O9     36
CONECT      O21    2 C19  H1
CONECT      C19    3 O21  O20  C18
CONECT      O20    1 C19
CONECT      C18    4 C19  O17  H2   H3
CONECT      O17    2 C18  C11
CONECT      C11    3 O17  C13  C10
CONECT      C13    3 C11  C15  H4
CONECT      C15    3 C13  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C12  H5
CONECT      C12    3 C14  C10  H6
CONECT      C10    3 C11  C12  C9
CONECT      C9     3 C10  O16  N8
CONECT      O16    1 C9
CONECT      N8     3 C9   C7   H7
CONECT      C7     4 N8   C1   H8   H9
CONECT      C1     3 C7   C2   C3
CONECT      C2     3 C1   F25  C4
CONECT      F25    1 C2
CONECT      C3     3 C1   F24  C5
CONECT      F24    1 C3
CONECT      C5     3 C3   C6   H10
CONECT      C6     3 C5   I23  C4
CONECT      I23    1 C6
CONECT      C4     3 C2   C6   H11
CONECT      H1     1 O21
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 N8
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C5
CONECT      H11    1 C4
END   
HET    4O9             36
HETNAM     4O9 {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]pheno
HETNAM   2 4O9 xy}acetic acid
FORMUL      4O9    C16 H11 Cl1 F2 I1 N1 O4

RESIDUE   4OA     67
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      O1B    2 C3  HO1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 C23  O4   O4A
CONECT      C3     4 O1B  C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C24  HO4
CONECT      O4A    1 C24
CONECT      C5     4 C10  C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO1B    1 O1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    4OA             67
HETSYN     4OA Lithocholic acid
HETNAM     4OA (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic aci
HETNAM   2 4OA d
FORMUL      4OA    C24 H40 O3

RESIDUE   4OB     31
CONECT      FAB    1 CAT
CONECT      CAT    4 FAB  FAC  FAD  CAS
CONECT      FAC    1 CAT
CONECT      FAD    1 CAT
CONECT      CAS    3 CAT  CAM  CAL
CONECT      CAM    3 CAS  CAR  H1
CONECT      CAL    3 CAS  CAH  H2
CONECT      CAH    3 CAL  CAK  H3
CONECT      CAK    3 CAH  CAR  H4
CONECT      CAR    3 CAM  CAK  CAP
CONECT      CAP    3 CAR  NAN  NAO
CONECT      NAN    3 CAP  OAA  H5
CONECT      OAA    2 NAN  H6
CONECT      NAO    2 CAP  CAQ
CONECT      CAQ    3 NAO  CAI  CAJ
CONECT      CAI    3 CAQ  CAF  H7
CONECT      CAF    3 CAI  CAE  H8
CONECT      CAE    3 CAF  CAG  H9
CONECT      CAG    3 CAE  CAJ  H10
CONECT      CAJ    3 CAQ  CAG  H11
CONECT      H1     1 CAM
CONECT      H2     1 CAL
CONECT      H3     1 CAH
CONECT      H4     1 CAK
CONECT      H5     1 NAN
CONECT      H6     1 OAA
CONECT      H7     1 CAI
CONECT      H8     1 CAF
CONECT      H9     1 CAE
CONECT      H10    1 CAG
CONECT      H11    1 CAJ
END   
HET    4OB             31
HETNAM     4OB N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximi
HETNAM   2 4OB damide
FORMUL      4OB    C14 H11 F3 N2 O1

RESIDUE   4OC     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 CM2  C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   CM4  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CM4    4 N4  HM41 HM42 HM43
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
xxCONECT     HOP2    1 OP2
END   
HET    4OC             41
HETNAM     4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4OC    C11 H18 N3 O8 P1

RESIDUE   4OD     31
CONECT      FAC    1 CAV
CONECT      CAV    4 FAC  FAD  FAE  CAU
CONECT      FAD    1 CAV
CONECT      FAE    1 CAV
CONECT      CAU    3 CAV  CAM  CAR
CONECT      CAM    3 CAU  CAT  H1
CONECT      CAR    3 CAU  FAB  CAJ
CONECT      FAB    1 CAR
CONECT      CAJ    3 CAR  CAK  H2
CONECT      CAK    3 CAJ  CAT  H3
CONECT      CAT    3 CAM  CAK  CAP
CONECT      CAP    3 CAT  NAO  NAN
CONECT      NAO    3 CAP  OAA  H4
CONECT      OAA    2 NAO  H5
CONECT      NAN    2 CAP  CAS
CONECT      CAS    3 NAN  CAL  CAI
CONECT      CAL    3 CAS  CAQ  H6
CONECT      CAQ    3 CAL  BRF  CAH
CONECT      BRF    1 CAQ
CONECT      CAH    3 CAQ  CAG  H7
CONECT      CAG    3 CAH  CAI  H8
CONECT      CAI    3 CAS  CAG  H9
CONECT      H1     1 CAM
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 NAO
CONECT      H5     1 OAA
CONECT      H6     1 CAL
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAI
END   
HET    4OD             31
HETNAM     4OD N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethy
HETNAM   2 4OD l)benzenecarboximidamide
FORMUL      4OD    C14 H9 Br1 F4 N2 O1

RESIDUE   4OE     32
CONECT      FAC    1 CAW
CONECT      CAW    4 FAC  FAD  FAE  CAU
CONECT      FAD    1 CAW
CONECT      FAE    1 CAW
CONECT      CAU    3 CAW  CAM  CAQ
CONECT      CAM    3 CAU  CAS  H1
CONECT      CAQ    3 CAU  FAB  CAH
CONECT      FAB    1 CAQ
CONECT      CAH    3 CAQ  CAK  H2
CONECT      CAK    3 CAH  CAS  H3
CONECT      CAS    3 CAM  CAK  CAT
CONECT      CAT    3 CAS  CAL  CAV
CONECT      CAL    3 CAT  NAN  H4
CONECT      NAN    2 CAL  NAO
CONECT      NAO    3 NAN  CAV  H5
CONECT      CAV    3 CAT  NAO  CAR
CONECT      CAR    3 CAV  CAI  CAJ
CONECT      CAI    3 CAR  CAF  H6
CONECT      CAF    3 CAI  CAP  H7
CONECT      CAP    3 CAF  FAA  CAG
CONECT      FAA    1 CAP
CONECT      CAG    3 CAP  CAJ  H8
CONECT      CAJ    3 CAR  CAG  H9
CONECT      H1     1 CAM
CONECT      H2     1 CAH
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H6     1 CAI
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAJ
CONECT      H5     1 NAO
END   
HET    4OE             32
HETNAM     4OE 5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)pheny
HETNAM   2 4OE l]-1H-pyrazole
FORMUL      4OE    C16 H9 F5 N2

RESIDUE   4OF     72
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  N29
CONECT      C15    3 C28  C16  N14
CONECT      C17    3 C16  C18  H1
CONECT      C20    4 C21  C19  H2   H3
CONECT      C21    4 C20  N22  H4   H5
CONECT      C24    4 C25  N22  H6   H7
CONECT      C26    3 C28  C18  F27
CONECT      C28    3 C15  C26  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  C04  S05
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    4 C02  H15  H16  H17
CONECT      C07    3 C08  C38  N06
CONECT      C08    3 C07  C09  H18
CONECT      C09    3 C08  C36  N10
CONECT      C11    3 N12  C31  N10
CONECT      C16    3 C15  C17  H19
CONECT      C18    3 C17  C26  C19
CONECT      C19    4 C20  C18  C25  H20
CONECT      C23    4 N22  H21  H22  H23
CONECT      C25    4 C24  C19  H24  H25
CONECT      C30    3 C31  N29  H26
CONECT      C31    3 C11  C30  C32
CONECT      C32    4 C31  F33  F34  F35
CONECT      C36    3 C09  C37  H27
CONECT      C37    3 C36  C38  H28
CONECT      C38    3 C07  C37 CL39
CONECT      F27    1 C26
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      N06    3 C07  S05  H29
CONECT      N10    3 C09  C11  H30
CONECT      N14    3 C13  C15  H31
CONECT      N22    3 C21  C24  C23
CONECT      N29    2 C13  C30
CONECT      O40    1 S05
CONECT      O41    1 S05
CONECT      S05    4 C02  N06  O40  O41
CONECT     CL39    1 C38
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C08
CONECT      H19    1 C16
CONECT      H20    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C30
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 N06
CONECT      H30    1 N10
CONECT      H31    1 N14
END   
HET    4OF             72
HETNAM     4OF N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)a
HETNAM   2 4OF nilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]
HETNAM   3 4OF -2-methylpropane-2-sulfonamide
FORMUL      4OF    C27 H31 Cl1 F4 N6 O2 S1

RESIDUE   4OG     26
CONECT      C4     3 C7   C9   S3
CONECT      C5     3 C6   C8   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C4   C6   H3
CONECT      C8     3 C5   C9   H4
CONECT      C9     3 C4   C8   C1
CONECT      N      3 CA   H5   H6
CONECT      CA     4 N    CB   C    H8
CONECT      CB     4 CA   C1   H9   H10
CONECT      C1     3 C9   CB   C2
CONECT      C2     3 C1   S3   H11
CONECT      S3     2 C4   C2
CONECT      C      3 CA   O1   OXT
CONECT      O1     1 C
CONECT      OXT    2 C    H12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 CA
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 C2
CONECT      H12    1 OXT
END   
HET    4OG             26
HETNAM     4OG 3-(1-benzothiophen-3-yl)-L-alanine
FORMUL      4OG    C11 H11 N1 O2 S1

RESIDUE   4OH     46
CONECT      CAA    4 CAB  CAC  CAD  HAA
CONECT      CAB    4 CAA  CAE  CAF  HAB
CONECT      CAC    4 CAA  CAG  CAH  HAC
CONECT      CAD    4 CAA  CAI  HAD HADA
CONECT      CAE    4 CAB  CAJ  CAK  CAL
CONECT      CAF    4 CAB  CAM  OAN  HAF
CONECT      CAG    3 CAC  CAO  CAP
CONECT      CAH    4 CAC  CAK  HAH HAHA
CONECT      CAI    4 CAD  CAO  HAI HAIA
CONECT      CAJ    4 CAE  CAM  OAQ  HAJ
CONECT      CAK    4 CAE  CAH  HAK HAKA
CONECT      CAL    4 CAE  HAL HALA HALB
CONECT      CAM    4 CAF  CAJ  OAR  HAM
CONECT      OAN    2 CAF HOAN
CONECT      CAO    3 CAG  CAI  CAS
CONECT      CAP    3 CAG  CAT  HAP
CONECT      OAQ    2 CAJ HOAQ
CONECT      OAR    2 CAM HOAR
CONECT      CAS    3 CAO  CAU  HAS
CONECT      CAT    3 CAP  CAU  HAT
CONECT      CAU    3 CAS  CAT  OAV
CONECT      OAV    2 CAU HOAV
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAM    1 CAM
CONECT     HOAN    1 OAN
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HOAV    1 OAV
END   
HET    4OH             46
HETSYN     4OH Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol
HETNAM     4OH (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene
HETNAM   2 4OH -3,15,16,17-tetrol
FORMUL      4OH    C18 H24 O4

RESIDUE   4OI     29
CONECT      C02    3 C03  N12  O01
CONECT      C03    4 C02  C04  C05  H1
CONECT      C04    4 C03  C05  H2   H3
CONECT      C05    4 C03  C04  C06  H4
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  N10  H7
CONECT      C11    3 C06  N10  H8
CONECT      C13    3 C14  C17  N12
CONECT      C14    3 C13  N15  H9
CONECT      C17    3 C13  N16  H10
CONECT      N10    2 C09  C11
CONECT      N12    3 C02  C13  H11
CONECT      N15    3 C14  N16  H12
CONECT      N16    2 C17  N15
CONECT      O01    1 C02
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 N12
CONECT      H12    1 N15
END   
HET    4OI             29
HETNAM     4OI (1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-
HETNAM   2 4OI cyclopropane-1-carboxamide
FORMUL      4OI    C12 H12 N4 O1

RESIDUE   4OJ     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C1   C5   C7
CONECT      O12    2 C5   P13
CONECT      P13    4 O12  O1P  O2P  O3P
CONECT      O1P    1 P13
CONECT      O2P    2 P13 HO2P
CONECT      C7     4 C6  H71C H72C H73C
CONECT      O3P    2 P13 HO3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    4OJ             21
HETSYN     4OJ o-cresyl-phosphate
HETNAM     4OJ (2-methylphenyl) dihydrogen phosphate
FORMUL      4OJ    C7 H9 O4 P1

RESIDUE   4OK     51
CONECT      C13    3 C19  C2   C6
CONECT      C18    3 C17  C8   CL2
CONECT      C17    3 C18  C4   CL1
CONECT      C16    3 C9   C14  N25
CONECT      C15    3 C3   C10  N25
CONECT      C19    3 C13  N26  O28
CONECT      C20    3 C14  N27  O29
CONECT      C21    4 C23  N26  H1   H2
CONECT      C22    4 C24  N26  H3   H4
CONECT      C23    4 C21  O30  H5   H6
CONECT      C24    4 C22  O30  H7   H8
CONECT      C11    3 C12  C1   C8
CONECT      C12    3 C11  C5   C7
CONECT      C1     3 C11  C4   H9
CONECT      C2     3 C13  C3   H10
CONECT      C3     3 C15  C2   H11
CONECT      C4     3 C17  C1   H12
CONECT      C5     3 C12  C9   H13
CONECT      C6     3 C13  C10  H14
CONECT      C7     3 C12  C14  H15
CONECT      C8     3 C18  C11  H16
CONECT      C9     3 C16  C5   C10
CONECT      C10    3 C15  C6   C9
CONECT      C14    3 C16  C20  C7
CONECT      N25    3 C16  C15  H17
CONECT      N26    3 C19  C21  C22
CONECT      N27    3 C20  H18  H19
CONECT      O28    1 C19
CONECT      O29    1 C20
CONECT      O30    2 C23  C24
CONECT      CL1    1 C17
CONECT      CL2    1 C18
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 N25
CONECT      H18    1 N27
CONECT      H19    1 N27
END   
HET    4OK             51
HETNAM     4OK 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-ca
HETNAM   2 4OK rbazole-1-carboxamide
FORMUL      4OK    C24 H19 Cl2 N3 O3

RESIDUE   4OL     92
CONECT      C1     3 C2   N9   O8
CONECT      C2     3 C1   C7   N3
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   N3   O9
CONECT      C7     3 C2   C6   H3
CONECT      C12    4 C13  N9   H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  N15  H8   H9
CONECT      C16    3 N15  O54  C22
CONECT      C17    4 C18  N15  H10  H11
CONECT      C18    4 C17  C19  H12  H13
CONECT      C20    4 N21  C19  H14  H15
CONECT      C23    3 C24  C22  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  N27  O49
CONECT      O55    1 C28
CONECT      C28    3 O55  C34  N21
CONECT      C34    3 C28  C39  N35
CONECT      C39    3 C34  C38  H19
CONECT      C38    3 C39  C37  H20
CONECT      C37    3 C38  C36  H21
CONECT      C36    3 C37  O47  N35
CONECT      O47    1 C36
CONECT      N35    3 C34  C36  O46
CONECT      O46    2 N35  H22
CONECT      N21    3 C20  C28  C29
CONECT      C29    4 N21  C30  H23  H24
CONECT      C30    4 C29  C31  H25  H26
CONECT      C31    4 C30  N32  H27  H28
CONECT      N32    3 C31  C33  H29
CONECT      C33    3 N32  O53  C40
CONECT      O53    1 C33
CONECT      C40    3 C33  N45  C41
CONECT      N45    3 C40  O50  C44
CONECT      O50    2 N45  H30
CONECT      C44    3 N45  O51  C43
CONECT      O51    1 C44
CONECT      C43    3 C44  C42  H31
CONECT      C42    3 C43  C41  H32
CONECT      C41    3 C40  C42  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      N15    3 C14  C16  C17
CONECT      O54    1 C16
CONECT      C22    3 C16  C23  N27
CONECT      N27    3 C26  C22  O48
CONECT      O48    2 N27  H36
CONECT      O49    1 C26
CONECT      N9     3 C1   C12  H37
CONECT      O8     1 C1
CONECT      N3     3 C2   C4   O10
CONECT      O9     1 C4
CONECT      O10    2 N3   H38
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C39
CONECT      H20    1 C38
CONECT      H21    1 C37
CONECT      H22    1 O46
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 N32
CONECT      H30    1 O50
CONECT      H31    1 C43
CONECT      H32    1 C42
CONECT      H33    1 C41
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 O48
CONECT      H37    1 N9
CONECT      H38    1 O10
END   
HET    4OL             92
HETNAM     4OL N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-o
HETNAM   2 4OL xo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo
HETNAM   3 4OL -1,6-dihydropyridine-2-carboxamide]
FORMUL      4OL    C34 H38 N8 O12

RESIDUE   4ON     50
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C11  C14  H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C21    3 C14  C19  H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    4 C01  C03  H10  H11
CONECT      C03    4 C02  C04  H12  H13
CONECT      C04    4 C03  C05  H14  H15
CONECT      C05    4 C04  C07  F06  H16
CONECT      C07    4 C05  C08  H17  H18
CONECT      C08    4 C07  C09  H19  H20
CONECT      C09    4 C10  C08  H21  H22
CONECT      C11    4 C10  C13  C12  H23
CONECT      C12    4 C11  H24  H25  H26
CONECT      C14    3 C13  C15  C21
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C16  C19  H27
CONECT      C19    3 C21  C18  O20
CONECT      F06    1 C05
CONECT      O17    2 C16  H28
CONECT      O20    2 C19  H29
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C21
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C09
CONECT      H22    1 C09
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C18
CONECT      H28    1 O17
CONECT      H29    1 O20
END   
HET    4ON             50
HETNAM     4ON 5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-dio
HETNAM   2 4ON l
FORMUL      4ON    C18 H29 F1 O2

RESIDUE   4OO     26
CONECT      N1     2 N2   CZ
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   H1
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H9
CONECT      CE2    3 CD2  CZ   H10
CONECT      CZ     3 N1   CE2  CE1
CONECT      CE1    3 CZ   CD1  H11
CONECT      CD1    3 CG   CE1  H12
CONECT      H1     1 N3
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CD2
CONECT      H10    1 CE2
CONECT      H11    1 CE1
CONECT      H12    1 CD1
CONECT      O1     2 C    H13
CONECT      H13    1 O1
END   
HET    4OO             26
HETNAM     4OO 4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine
FORMUL      4OO    C9 H11 N4 O2 1+

RESIDUE   4OP     25
CONECT      CN1    4 N    H1   H2   H3
CONECT      N      4 CN1  CD   CA   CN2
CONECT      CD     4 N    CG   H4   H5
CONECT      CG     4 CD   CB   OG   H6
CONECT      CB     4 CG   CA   H7   H8
CONECT      CA     4 N    CB   C    H9
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      OG     2 CG   H11
CONECT      CN2    4 N    H12  H13  H14
CONECT      H1     1 CN1
CONECT      H2     1 CN1
CONECT      H3     1 CN1
CONECT      H4     1 CD
CONECT      H5     1 CD
CONECT      H6     1 CG
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CA
CONECT      HXT    1 OXT
CONECT      H11    1 OG
CONECT      H12    1 CN2
CONECT      H13    1 CN2
CONECT      H14    1 CN2
END   
HET    4OP             25
HETSYN     4OP CIS-4OH-D-PROLINE BETAINE
HETNAM     4OP (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
FORMUL      4OP    C7 H14 N1 O3 1+

RESIDUE   4OQ     48
CONECT      C1     4 N    C    H1   H2
CONECT      C2     3 C3   N    C7
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C12  CL   C10
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  N    C9
CONECT      C15    4 C16  N2   H6   H7
CONECT      C16    4 C15  N3   H8   H9
CONECT      C17    4 N3   H10  H11  H12
CONECT      C18    4 C19  N3   H13  H14
CONECT      C19    4 C18  N2   H15  H16
CONECT      CL     1 C11
CONECT      C10    3 C11  C9   H17
CONECT      N      3 C1   C2   C14
CONECT      C      4 C1   H18  H19  H20
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   N2   N1
CONECT      N2     3 C15  C19  C8
CONECT      N3     3 C16  C17  C18
CONECT      N1     2 C8   C7
CONECT      C7     3 C2   N1   C6
CONECT      C6     3 C7   C5   H22
CONECT      C5     3 C6   F    C4
CONECT      F      1 C5
CONECT      C4     3 C3   C5   H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H22    1 C6
CONECT      H23    1 C4
END   
HET    4OQ             48
HETNAM     4OQ 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-d
HETNAM   2 4OQ ibenzodiazepine
FORMUL      4OQ    C20 H22 Cl1 F1 N4

RESIDUE   4OR     61
CONECT      C1     4 N    C    H1   H2
CONECT      C2     3 C3   N    C7
CONECT      C3     3 C2   C4   H3
CONECT      C11    4 N3   C10  H4   H5
CONECT      C12    4 C9   N3   H6   H7
CONECT      C13    3 N3   O    N4
CONECT      C14    4 C15  C16  C17  N4
CONECT      C15    4 C14  H8   H9   H10
CONECT      C16    4 C14  H11  H12  H13
CONECT      C17    4 C14  H14  H15  H16
CONECT      C18    3 C19  C23  C8
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C18  C22  N
CONECT      CL     1 C20
CONECT      N      3 C1   C2   C23
CONECT      C      4 C1   H20  H21  H22
CONECT      C8     3 C18  N1   N2
CONECT      N1     2 C8   C7
CONECT      C7     3 C2   N1   C6
CONECT      C6     3 C7   C5   H23
CONECT      C5     3 C6   F    C4
CONECT      F      1 C5
CONECT      C4     3 C3   C5   H24
CONECT      N2     3 C8   C9   H25
CONECT      C9     4 C12  N2   C10  H26
CONECT      N3     3 C11  C12  C13
CONECT      C10    4 C11  C9   H27  H28
CONECT      O      1 C13
CONECT      N4     3 C13  C14  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C6
CONECT      H24    1 C4
CONECT      H25    1 N2
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 N4
END   
HET    4OR             61
HETNAM     4OR (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenz
HETNAM   2 4OR odiazepin-11-yl)amino)pyrrolidine-1-carboxamide
FORMUL      4OR    C24 H29 Cl1 F1 N5 O1

RESIDUE   4OS     20
CONECT      S      4 OB1  OB2  CG   OXT
CONECT      OB1    1 S
CONECT      OB2    1 S
CONECT      CG     3 S    CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   CH
CONECT      CH     4 OH   HH1  HH2  HH3
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      OXT    2 S    HXT
CONECT      HXT    1 OXT
END   
HET    4OS             20
HETNAM     4OS 4-methoxybenzenesulfonic acid
FORMUL      4OS    C7 H8 O4 S1

RESIDUE   4OT     53
CONECT      C1     4 C2   C8   H1   H2
CONECT      C2     3 C1   N3   O6
CONECT      N3     2 C2   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   O6   C7
CONECT      O6     2 C2   C5
CONECT      C7     3 C5   C44  C48
CONECT      C8     4 C1   N12  C24  H3
CONECT      C11    3 C12  N12  O23
CONECT      C12    3 C11  N27  C28
CONECT      N12    3 C8   C11  C13
CONECT      C13    4 N12  C14  H4   H5
CONECT      C14    4 C13  C24  H6   H7
CONECT      O23    1 C11
CONECT      C24    4 C8   C14  H8   H9
CONECT      C25    4 C26  H10  H11  H12
CONECT      C26    3 C25  N27  S29
CONECT      N27    2 C12  C26
CONECT      C28    3 C12  S29  C30
CONECT      S29    2 C26  C28
CONECT      C30    3 C28  C34  C38
CONECT      C34    3 C30  C35  H13
CONECT      C35    3 C34  C36  H14
CONECT      C36    3 C35  C37  H15
CONECT      C37    3 C36  C38  H16
CONECT      C38    3 C30  C37  F39
CONECT      F39    1 C38
CONECT      C44    3 C7   C45  H17
CONECT      C45    3 C44  C46  H18
CONECT      C46    3 C45  C47  H19
CONECT      C47    3 C46  C48  H20
CONECT      C48    3 C7   C47  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C34
CONECT      H14    1 C35
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C44
CONECT      H18    1 C45
CONECT      H19    1 C46
CONECT      H20    1 C47
CONECT      H21    1 C48
END   
HET    4OT             53
HETNAM     4OT [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[
HETNAM   2 4OT (5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}m
HETNAM   3 4OT ethanone
FORMUL      4OT    C24 H21 F1 N4 O2 S1

RESIDUE   4OU     31
CONECT      C9     3 C10  C14  CB
CONECT      C10    3 C9   C11  H1
CONECT      C12    3 C13  N15  C11
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C9   C13  H3
CONECT      C16    3 C18  O17  N15
CONECT      C18    3 C16  C19  H4
CONECT      C19    3 C18  H5   H6
CONECT      O17    1 C16
CONECT      N15    3 C12  C16  H7
CONECT      C11    3 C10  C12  H8
CONECT      CB     4 C9   CA   H9   H10
CONECT      CA     4 CB   N    C    H11
CONECT      N      3 CA   H    HN
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 N15
CONECT      H8     1 C11
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CA
CONECT      H      1 N
CONECT      HN     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4OU             31
HETNAM     4OU 4-(acryloylamino)-L-phenylalanine
FORMUL      4OU    C12 H14 N2 O3

RESIDUE   4OV     55
CONECT      C14    3 O2   O3   C12
CONECT      C16    3 C15  O4   OG
CONECT      C13    4 C11  H1   H2   H3
CONECT      C8     3 C7   N2   O1
CONECT      C3     3 C2   C4   H4
CONECT      C2     3 C3   C1   H5
CONECT      S1     2 C10  C9
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C3   C5   H7
CONECT      C7     4 C8   N1   C5   H8
CONECT      C11    3 C13  C12  C10
CONECT      O2     2 C14  H10
CONECT      O3     1 C14
CONECT      C12    3 C14  C11  N3
CONECT      N3     3 C12  C9   H9
CONECT      C10    4 S1   C11  H11  H12
CONECT      C9     4 S1   N3   C15  H13
CONECT      C15    4 C16  C9   N2   H14
CONECT      O4     1 C16
CONECT      OG     2 C16  CB
CONECT      CB     4 OG   CA   H15  H16
CONECT      CA     4 CB   C    N    H17
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    HN
CONECT      N2     3 C8   C15  H22
CONECT      O1     1 C8
CONECT      N1     3 C7   H23  H24
CONECT      C5     3 C6   C4   C7
CONECT      C1     3 C2   C6   H26
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H10    1 O2
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C15
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CA
CONECT      H      1 N
CONECT      HN     1 N
CONECT      H22    1 N2
CONECT      H23    1 N1
CONECT      H24    1 N1
CONECT      H26    1 C1
CONECT      OXT    2 C    HXT
CONECT      H9     1 N3
CONECT      HXT    1 OXT
END   
HET    4OV             55
HETNAM     4OV (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-
HETNAM   2 4OV 2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-
HETNAM   3 4OV dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      4OV    C19 H24 N4 O7 S1

RESIDUE   4OW     72
CONECT      C10    3 C09  C11  C18
CONECT      C13    4 C12  N14  H1   H2
CONECT      C15    4 N14  H3   H4   H5
CONECT      C17    4 C11  C16  H6   H7
CONECT      C20    3 C07  C18  H8
CONECT      C22    3 C02  N21  N23
CONECT      C24    3 C25  C38  N23
CONECT      C26    3 C25  C27  H9
CONECT      C01    4 C02  H10  H11  H12
CONECT      C02    3 C22  C01  C03
CONECT      C03    3 C02  N04  H13
CONECT      C05    3 N04  N06  N21
CONECT      C07    3 C20  C08  N06
CONECT      C08    3 C07  C09  H14
CONECT      C09    3 C10  C08  H15
CONECT      C11    4 C10  C17  C12  H16
CONECT      C12    4 C13  C11  H17  H18
CONECT      C16    4 C17  N14  H19  H20
CONECT      C18    3 C10  C20  F19
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C26  C29 CL28
CONECT      C29    3 C27  C38  N30
CONECT      C32    4 C33  C34  C35  S31
CONECT      C33    4 C32  H22  H23  H24
CONECT      C34    4 C32  H25  H26  H27
CONECT      C35    4 C32  H28  H29  H30
CONECT      C38    3 C24  C29  H31
CONECT      F19    1 C18
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  H32
CONECT      N14    3 C13  C15  C16
CONECT      N21    2 C22  C05
CONECT      N23    3 C22  C24  H34
CONECT      N30    3 C29  S31  H35
CONECT      O36    1 S31
CONECT      O37    1 S31
CONECT      S31    4 C32  N30  O36  O37
CONECT     CL28    1 C27
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C26
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C03
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C25
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C38
CONECT      H32    1 N06
CONECT      H34    1 N23
CONECT      H35    1 N30
END   
HET    4OW             72
HETNAM     4OW N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)a
HETNAM   2 4OW nilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpr
HETNAM   3 4OW opane-2-sulfonamide
FORMUL      4OW    C27 H34 Cl1 F1 N6 O2 S1

RESIDUE   4OX     31
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    3 C9   OT1  OT2
CONECT      OT1    2 C10  HT1
CONECT      OT2    1 C10
CONECT      O1     1 C1
CONECT      C1     3 O1   OH1  C2
CONECT      OH1    2 C1   HH1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     3 C3   C5   O4L
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      O4L    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HT1    1 OT1
CONECT      HH1    1 OH1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
END   
HET    4OX             31
HETSYN     4OX 4-OXOSEBACIC ACID
HETNAM     4OX 4-OXODECANEDIOIC ACID
FORMUL      4OX    C10 H16 O5

RESIDUE   4OY     46
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   C10
CONECT      C2     3 C1   C3   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C2   C8   H5   H6
CONECT      C8     4 C7   C11  C9   H7
CONECT      O1     1 C15
CONECT      O3     1 C16
CONECT      C16    3 O3   C17  N1
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C17  C21  H12
CONECT      N1     3 C16  C13  H13
CONECT      C13    3 N1   C14  S1
CONECT      C14    3 C13  C15  C11
CONECT      C15    3 O1   C14  O2
CONECT      O2     2 C15  H14
CONECT      C11    3 C8   C14  C12
CONECT      C12    3 C11  S1   H15
CONECT      S1     2 C13  C12
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C3   C9   H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 N1
CONECT      H14    1 O2
CONECT      H15    1 C12
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
END   
HET    4OY             46
HETNAM     4OY 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-y
HETNAM   2 4OY l]thiophene-3-carboxylic acid
FORMUL      4OY    C22 H19 N1 O3 S1

RESIDUE   4OZ     33
CONECT      C15    4 O    H1   H2   H3
CONECT      C25    3 O26  OG   H4
CONECT      O26    1 C25
CONECT      OG     2 C25  CB
CONECT      CB     4 OG   CA   HB2  HB3
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   C34  H
CONECT      C      3 CA   O    OXT
CONECT      O      2 C15  C
CONECT      OXT    1 C
CONECT      C34    3 N    C35  O48
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H9
CONECT      C37    3 C36  C38  H10
CONECT      C38    3 C37  C39  H11
CONECT      C39    3 C38  C40  O51
CONECT      C40    3 C35  C39  O50
CONECT      O48    1 C34
CONECT      O50    2 C40  H12
CONECT      O51    2 C39  H13
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C25
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H9     1 C36
CONECT      H10    1 C37
CONECT      H11    1 C38
CONECT      H12    1 O50
CONECT      H13    1 O51
END   
HET    4OZ             33
HETNAM     4OZ methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
FORMUL      4OZ    C12 H13 N1 O7

RESIDUE   4P0     27
CONECT      C10    3 C11  O12  C6
CONECT      C11    4 C10 H111 H112 H113
CONECT      O12    1 C10
CONECT      C1     4 C2   C7   N5   HC1
CONECT      C2     4 C1   C3  HC22 HC23
CONECT      C3     4 C2   C4  HC33 HC32
CONECT      C4     4 C3   C6   N5   HC4
CONECT      C6     3 C10  C4   C9
CONECT      C7     4 C1   C8  HC73 HC72
CONECT      C8     4 C7   C9  HC82 HC83
CONECT      C9     3 C6   C8   HC9
CONECT      N5     3 C1   C4  HN52
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HC1    1 C1
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT     HC33    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT     HC73    1 C7
CONECT     HC72    1 C7
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC9    1 C9
CONECT     HN52    1 N5
END   
HET    4P0             27
HETNAM     4P0 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
FORMUL      4P0    C10 H15 N1 O1

RESIDUE   4P1     50
CONECT      C1     3 C2   N1   O1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   F
CONECT      C7     3 C2   C6   CL1
CONECT      C10    4 C12  C9   H1   H2
CONECT      C11    3 C12  C14  N1
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C12  C16  H3
CONECT      C14    3 C11  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C13  C15  C17
CONECT      C19    3 C20  C18  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  O2   N2
CONECT      C24    3 C21  C17  H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C7   C5   H11
CONECT      O2     1 C22
CONECT      N2     3 C22  C23  H12
CONECT      C23    4 N2   H13  H14  H15
CONECT      C18    3 C19  CL2  C17
CONECT      CL2    1 C18
CONECT      C17    3 C16  C24  C18
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C9   N1   H18  H19
CONECT      N1     3 C1   C11  C8
CONECT      O1     1 C1
CONECT      F      1 C3
CONECT      CL1    1 C7
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 N2
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
END   
HET    4P1             50
HETNAM     4P1 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrah
HETNAM   2 4P1 ydroquinolin-6-yl]-N-methylbenzamide
FORMUL      4P1    C24 H19 Cl2 F1 N2 O2

RESIDUE   4P2    108
CONECT      O1     2 C29  C2
CONECT      C8     3 O9   O38  N7
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C10  C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  N21  C29
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 O1   C20  C28
CONECT      O38    1 C8
CONECT      C5     3 C6   O32  N4
CONECT      C6     4 C5   N7   C33  H6
CONECT      N7     3 C8   C6   H7
CONECT      O32    1 C5
CONECT      C33    4 C6   C34  C37  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C33  C36 H371 H372
CONECT      N4     3 C5   C31  C3
CONECT      C31    4 N4   C39  C30  H31
CONECT      C39    3 C31  O40  N41
CONECT      O40    1 C39
CONECT      C30    4 C31  C2  H302 H301
CONECT      C2     4 O1   C30  C3   H2
CONECT      C3     4 N4   C2   H32 H31A
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43  C44  C45
CONECT      C43    4 C42  C44  C47  H43
CONECT      C44    4 C42  C43 H442 H441
CONECT      C47    3 C43  C48  H47
CONECT      C48    3 C47 H482 H481
CONECT      C45    3 C42  O46  N49
CONECT      O46    1 C45
CONECT      N49    3 C45  S    H1
CONECT      S      4 N49  O51  O52  C53
CONECT      O51    1 S
CONECT      O52    1 S
CONECT      C53    4 S    C54  C55  H53
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C53  C54 H552 H551
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H31    1 C31
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT     H31A    1 C3
CONECT      H41    1 N41
CONECT      H43    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT      H47    1 C47
CONECT     H482    1 C48
CONECT     H481    1 C48
CONECT      H1     1 N49
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
END   
HET    4P2            108
HETNAM     4P2 (3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cycl
HETNAM   2 4P2 opropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-di
HETNAM   3 4P2 oxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecah
HETNAM   4 4P2 ydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadi
HETNAM   5 4P2 azacyclononadecino[12,11-b]quinoline-10-carboxamide
FORMUL      4P2    C41 H53 N5 O8 S1

RESIDUE   4P3     50
CONECT      O2     1 C20
CONECT      C20    3 O2   N1   C19
CONECT      N1     3 C20  H1   H2
CONECT      C19    3 C20  C21  C18
CONECT      C21    3 C19  C22  H3
CONECT      C22    3 C21  C    H4
CONECT      C      3 C22  CL   C1
CONECT      CL     1 C
CONECT      C18    3 C19  C1   H5
CONECT      C1     3 C    C18  C2
CONECT      C2     3 C1   C17  C3
CONECT      C17    3 C2   C14  H6
CONECT      C14    3 C17  O1   C5
CONECT      O1     2 C14  C15
CONECT      C15    4 O1   C16  H7   H8
CONECT      C16    4 C15  F3   F2   F1
CONECT      F3     1 C16
CONECT      F2     1 C16
CONECT      F1     1 C16
CONECT      C5     3 C14  C4   N
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      N      3 C5   C6   C7
CONECT      C6     4 N    H11  H12  H13
CONECT      C7     3 N    O    C8
CONECT      O      1 C7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   CL1  C12
CONECT      CL1    1 C13
CONECT      C12    3 C13  C11  H14
CONECT      C11    3 C12  C10  H15
CONECT      C10    3 C11  C9   H16
CONECT      C9     3 C8   C10  F
CONECT      F      1 C9
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C10
END   
HET    4P3             50
HETNAM     4P3 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3
HETNAM   2 4P3 '-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
FORMUL      4P3    C23 H16 Cl2 F4 N2 O3

RESIDUE   4P4     50
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C5   C1   H2
CONECT      C11    3 C10  C12  C16
CONECT      C8     3 C9   C3   N17
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  N14  H5
CONECT      C3     3 C4   C8   C2
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C3   C1   H7
CONECT      F7     1 C5
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N18
CONECT      C16    3 C11  C15  N17
CONECT      N17    2 C8   C16
CONECT      N18    3 C15  H8   H9
CONECT      C19    3 C12  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H10
CONECT      C22    4 N21  C23  C25  H11
CONECT      C23    4 C22  N24  H12  H13
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 C22  N24  H14  H15
CONECT      C26    3 N24  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  C30  H16
CONECT      C29    4 C28  C30  H17  H18
CONECT      C30    4 C28  C29  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 N18
CONECT      H9     1 N18
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
END   
HET    4P4             50
HETSYN     4P4 GNE-495
HETNAM     4P4 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-f
HETNAM   2 4P4 luorophenyl)-1,7-naphthyridine-5-carboxamide
FORMUL      4P4    C22 H20 F1 N5 O2

RESIDUE   4P5     16
CONECT      C2     3 C3   C6   O1
CONECT      C3     3 C2   N8   C4
CONECT      C5     3 O1   C4   H5
CONECT      C7     3 C9   N8   C6
CONECT      C9     3 C7   O11  O10
CONECT      O11    1 C9
CONECT      O10    2 C9  HO10
CONECT      N8     3 C3   C7   HN8
CONECT      C6     3 C2   C7   H6
CONECT      O1     2 C2   C5
CONECT      C4     3 C3   C5   H4
CONECT      H5     1 C5
CONECT     HO10    1 O10
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HN8    1 N8
END   
HET    4P5             16
HETNAM     4P5 4H-furo[3,2-b]pyrrole-5-carboxylic acid
FORMUL      4P5    C7 H5 N1 O3

RESIDUE   4P6     32
CONECT      C1     3 C3   C5   H19
CONECT      C2     3 C4   C7   H20
CONECT      C3     3 C1   C8   H21
CONECT      C4     3 C2   C9   H22
CONECT      C5     3 C1   N16  H23
CONECT      C6     3 C8   N16  H24
CONECT      C7     3 C2   S18  H25
CONECT      C8     3 C3   C6   C10
CONECT      C9     3 C4   C12  S18
CONECT      C10    3 C8   C11  N17
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C9   C11  H26
CONECT      C13    4 C11  C14  H28  H27
CONECT      C14    4 C13  C15  H30  H29
CONECT      C15    4 C14  N17  H32  H31
CONECT      N16    2 C5   C6
CONECT      N17    2 C10  C15
CONECT      S18    2 C7   C9
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C12
CONECT      H28    1 C13
CONECT      H27    1 C13
CONECT      H30    1 C14
CONECT      H29    1 C14
CONECT      H32    1 C15
CONECT      H31    1 C15
END   
HET    4P6             32
HETSYN     4P6 2-thiophenylmethylene anabaseine
HETNAM     4P6 (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,
HETNAM   2 4P6 3'-bipyridine
FORMUL      4P6    C15 H14 N2 S1

RESIDUE   4P7     33
CONECT      C17    3 C16  C18  H32
CONECT      C16    3 C17  C15  H31
CONECT      C4     3 C3   C5   H22
CONECT      C18    3 C17  N13  H33
CONECT      C14    3 C15  N13  H30
CONECT      C3     3 C4   N2   H21
CONECT      C1     3 C5   N2   H19
CONECT      C15    3 C16  C14  C12
CONECT      C5     3 C4   C1   C6
CONECT      C12    3 C15  C11  N7
CONECT      C11    3 C12  C6   C10
CONECT      C6     3 C5   C11  H23
CONECT      C10    4 C11  C9   H28  H29
CONECT      C9     4 C10  C8   H27  H26
CONECT      C8     4 C9   N7   H24  H25
CONECT      N13    2 C18  C14
CONECT      N7     2 C12  C8
CONECT      N2     3 C3   C1   H20
CONECT      H32    1 C17
CONECT      H31    1 C16
CONECT      H22    1 C4
CONECT      H33    1 C18
CONECT      H30    1 C14
CONECT      H21    1 C3
CONECT      H19    1 C1
CONECT      H23    1 C6
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H27    1 C9
CONECT      H26    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H20    1 N2
END   
HET    4P7             33
HETSYN     4P7 3-pyrrolylmethylene anabaseine
HETNAM     4P7 (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2
HETNAM   2 4P7 ,3'-bipyridine
FORMUL      4P7    C15 H15 N3

RESIDUE   4P8     30
CONECT      OAP    1 CAO
CONECT      CAO    3 OAP  CAM  H1
CONECT      CAM    3 CAO  CAK  CAN
CONECT      CAK    3 CAM  CAI  H2
CONECT      CAN    3 CAM  OAQ  CAL
CONECT      OAQ    2 CAN  H3
CONECT      CAL    3 CAN  NAR  CAJ
CONECT      NAR    3 CAL  OAT  OAS
CONECT      OAT    1 NAR
CONECT      OAS    1 NAR
CONECT      CAJ    3 CAL  CAI  H4
CONECT      CAI    3 CAK  CAJ  CAH
CONECT      CAH    4 CAI  CAB  H5   H6
CONECT      CAB    3 CAH  CAA  CAC
CONECT      CAA    3 CAB  CLG  CAF
CONECT      CLG    1 CAA
CONECT      CAF    3 CAA  CAE  H7
CONECT      CAE    3 CAF  CAD  H8
CONECT      CAD    3 CAE  CAC  H9
CONECT      CAC    3 CAB  CAD  H10
CONECT      H1     1 CAO
CONECT      H2     1 CAK
CONECT      H3     1 OAQ
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 CAD
CONECT      H10    1 CAC
END   
HET    4P8             30
HETNAM     4P8 5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
FORMUL      4P8    C14 H10 Cl1 N1 O4

RESIDUE   4P9     30
CONECT      CAN    3 CAP  CAM  H1
CONECT      CAP    3 CAN  CAR  H2
CONECT      CAR    3 CAP  CLS  CAQ
CONECT      CLS    1 CAR
CONECT      CAQ    3 CAR  CAO  H3
CONECT      CAO    3 CAQ  CAM  H4
CONECT      CAM    3 CAN  CAO  NAL
CONECT      NAL    3 CAM  NAK  H5
CONECT      NAK    2 NAL  CAJ
CONECT      CAJ    3 NAK  CAB  H7
CONECT      CAB    3 CAJ  CAC  CAA
CONECT      CAC    3 CAB  CAD  H9
CONECT      CAD    3 CAC  CAE  H10
CONECT      CAE    3 CAD  OAG  CAF
CONECT      OAG    2 CAE  H11
CONECT      CAF    3 CAE  OAH  CAA
CONECT      OAH    2 CAF  H12
CONECT      CAA    3 CAB  CAF  OAI
CONECT      OAI    2 CAA  H13
CONECT      H1     1 CAN
CONECT      H2     1 CAP
CONECT      H3     1 CAQ
CONECT      H4     1 CAO
CONECT      H5     1 NAL
CONECT      H7     1 CAJ
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 OAG
CONECT      H12    1 OAH
CONECT      H13    1 OAI
END   
HET    4P9             30
HETNAM     4P9 4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzen
HETNAM   2 4P9 e-1,2,3-triol
FORMUL      4P9    C13 H11 Cl1 N2 O3

RESIDUE   4PA     17
CONECT      CAI    3 OAD  CAC  OAH
CONECT      OAD    1 CAI
CONECT      CAC    4 CAI HAC1 HAC2 HAC3
CONECT      OAH    2 CAI  CAF
CONECT      CAF    4 OAH  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAA HAE1 HAE2
CONECT      CAA    4 CAE HAA1 HAA2 HAA3
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    4PA             17
HETNAM     4PA PROPYL ACETATE
FORMUL      4PA    C5 H10 O2

RESIDUE   4PB     19
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   P    H41  H42
CONECT      N      3 C1   ON   HN
CONECT      O1     1 C1
CONECT      ON     2 N    HON
CONECT      P      4 C4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    4PB             19
HETNAM     4PB N-HYDROXY-4-PHOSPHONO-BUTANAMIDE
FORMUL      4PB    C4 H8 N1 O5 P1 2-

RESIDUE   4PC     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    3 C4   C15  H17
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 N17
xxCONECT     HOP3    1 OP3
END   
HET    4PC             39
HETNAM     4PC 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL
HETNAM   2 4PC )-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
FORMUL      4PC    C12 H16 N3 O7 P1

RESIDUE   4PD     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H19
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C4   C15
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H19    1 N3
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT     HOP3    1 OP3
END   
HET    4PD             39
HETNAM     4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4PD -6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
FORMUL      4PD    C12 H16 N3 O7 P1

RESIDUE   4PE     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   H2
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C14  C4
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C15  C4
CONECT      C4     3 N3   C5   N17
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 O2
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT     HOP3    1 OP3
END   
HET    4PE             39
HETNAM     4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4PE -6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL
FORMUL      4PE    C12 H16 N3 O7 P1

RESIDUE   4PF     34
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H4   H5
CONECT      C3     4 C2   O2   H6   H7
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   C6   H8
CONECT      C5     4 C4   H9   H10  H11
CONECT      C6     4 C4   O3   H12  H13
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H14  H15
CONECT      C8     4 C7   C9   N1   H16
CONECT      C9     4 C8   H17  H18  H19
CONECT      N1     3 C8   H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N1
CONECT      H21    1 N1
END   
HET    4PF             34
HETNAM     4PF (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
FORMUL      4PF    C9 H21 N1 O3

RESIDUE   4PG     34
CONECT      C1     3 N1   N2   N3
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C9   C5   H81  H82
CONECT      C9     3 C8   C10  O1
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     2 C1   HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C7   C5   H6
CONECT      O1     1 C9
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    4PG             34
HETNAM     4PG 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
FORMUL      4PG    C15 H15 N3 O1

RESIDUE   4PH     26
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE2  CE1  C33
CONECT      C      3 CA   O    OXT
CONECT      C33    4 CZ   H33 H33A H33B
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    4PH             26
HETNAM     4PH 4-methyl-L-phenylalanine
FORMUL      4PH    C10 H13 N1 O2

RESIDUE   4PI     45
CONECT      C1     3 C2   C27  C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C8   N12  H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C37  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      C21    3 C22  C26  C37
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C27    4 C1  H271 H272 H273
CONECT      C31    3 N12  O32  C4
CONECT      N12    3 C7   C11  C31
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O32    1 C31
CONECT      C37    4 C9   C21 H371 H372
CONECT      C4     3 C3   C31  C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4PI             45
HETSYN     4PI (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE
HETNAM     4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE
FORMUL      4PI    C20 H23 N1 O1

RESIDUE   4PJ     98
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C11  C14  H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C24    4 C19  C25  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C28    4 C27  C29  C30  H16
CONECT      C01    4 C02  H17  H18  H19
CONECT      C02    4 C01  C03  H20  H21
CONECT      C03    4 C02  C04  H22  H23
CONECT      C04    4 C03  C05  H24  H25
CONECT      C05    4 C04  C07  F06  H26
CONECT      C07    4 C05  C08  H27  H28
CONECT      C08    4 C07  C09  H29  H30
CONECT      C09    4 C10  C08  H31  H32
CONECT      C11    4 C10  C13  C12  H33
CONECT      C12    4 C11  H34  H35  H36
CONECT      C14    3 C13  C15  C41
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C16  C19  C39
CONECT      C19    4 C20  C24  C18  H37
CONECT      C23    4 C22  H38  H39  H40
CONECT      C25    4 C24  C26  H41  H42
CONECT      C27    4 C26  C28  H43  H44
CONECT      C29    4 C28  H45  H46  H47
CONECT      C30    4 C28  C31  H48  H49
CONECT      C31    3 C30  C32  C38
CONECT      C32    3 C31  C33  H50
CONECT      C33    3 C32  C35  O34
CONECT      C35    3 C33  C36  H51
CONECT      C36    3 C35  C38  O37
CONECT      C38    3 C31  C36  H52
CONECT      C39    3 C18  C41  O40
CONECT      C41    3 C14  C39  H53
CONECT      F06    1 C05
CONECT      O17    2 C16  H54
CONECT      O34    2 C33  H55
CONECT      O37    2 C36  H56
CONECT      O40    2 C39  H57
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C01
CONECT      H18    1 C01
CONECT      H19    1 C01
CONECT      H20    1 C02
CONECT      H21    1 C02
CONECT      H22    1 C03
CONECT      H23    1 C03
CONECT      H24    1 C04
CONECT      H25    1 C04
CONECT      H26    1 C05
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C11
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C19
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C27
CONECT      H44    1 C27
CONECT      H45    1 C29
CONECT      H46    1 C29
CONECT      H47    1 C29
CONECT      H48    1 C30
CONECT      H49    1 C30
CONECT      H50    1 C32
CONECT      H51    1 C35
CONECT      H52    1 C38
CONECT      H53    1 C41
CONECT      H54    1 O17
CONECT      H55    1 O34
CONECT      H56    1 O37
CONECT      H57    1 O40
END   
HET    4PJ             98
HETNAM     4PJ 2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-unde
HETNAM   2 4PJ can-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benze
HETNAM   3 4PJ ne-1,3-diol
FORMUL      4PJ    C36 H57 F1 O4

RESIDUE   4PK     99
CONECT      C10    3 C05  C09  H1
CONECT      C02    3 O03  O11  N01
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  H9   H10
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C06  C08  H12
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C10  C08  H14
CONECT      O11    1 C02
CONECT      N01    3 C02  C12  H8
CONECT      C12    4 N01  C13  C20  H15
CONECT      C13    4 C12  C14  H2   H3
CONECT      C14    4 C13  O15  H16  H17
CONECT      C20    3 C12  O21  N22
CONECT      O15    2 C14  N16
CONECT      N16    3 O15  C17  H18
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C17  H19
CONECT      N19    3 C17  H20  H21
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 N22  C27  C24  H23
CONECT      C27    3 C23  O28  N29
CONECT      O28    1 C27
CONECT      C24    4 C23  C26  C25  H4
CONECT      C26    4 C24  H5   H6   H7
CONECT      C25    4 C24  H24  H25  H26
CONECT      N29    3 C27  C30  H27
CONECT      C30    4 N29  C31  C35  H28
CONECT      C31    4 C30  C32  H29  H30
CONECT      C32    4 C31  C33  C34  H31
CONECT      C33    4 C32  H32  H33  H34
CONECT      C34    4 C32  H35  H36  H37
CONECT      C35    4 C30  O36  C37  H38
CONECT      O36    2 C35  H39
CONECT      C37    4 C35  C38  H40  H41
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      C43    3 C44  C48  C42
CONECT      C44    3 C43  C45  H47
CONECT      C45    3 C44  C46  H48
CONECT      C46    3 C45  C47  H49
CONECT      C47    3 C46  C48  H50
CONECT      C48    3 C43  C47  H51
CONECT      C42    4 C43  C41  H45  H46
CONECT      C41    4 C42  N40  H43  H44
CONECT      N40    3 C38  C41  H42
CONECT      H1     1 C10
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H8     1 N01
CONECT      H15    1 C12
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 N16
CONECT      H19    1 N18
CONECT      H20    1 N19
CONECT      H21    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 N29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 O36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H47    1 C44
CONECT      H48    1 C45
CONECT      H49    1 C46
CONECT      H50    1 C47
CONECT      H51    1 C48
CONECT      H45    1 C42
CONECT      H46    1 C42
CONECT      H43    1 C41
CONECT      H44    1 C41
CONECT      H42    1 N40
END   
HET    4PK             99
HETNAM     4PK N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N
HETNAM   2 4PK -{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)am
HETNAM   3 4PK ino]heptan-4-yl}-L-valinamide
FORMUL      4PK    C34 H51 N7 O7

RESIDUE   4PL     19
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      OAB    1 CAH
CONECT      OAC    2 CAK HOAC
CONECT      CAD    3 NAF  CAJ  HAD
CONECT      CAE    4 OAG  CAJ  HAE HAEA
CONECT      NAF    2 CAD  CAI
CONECT      OAG    2 CAE  CAH
CONECT      CAH    3 OAB  OAG  CAL
CONECT      CAI    3 CAA  NAF  CAK
CONECT      CAJ    3 CAD  CAE  CAL
CONECT      CAK    3 OAC  CAI  CAL
CONECT      CAL    3 CAH  CAJ  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
END   
HET    4PL             19
HETSYN     4PL 4-Pyridoxolactone
HETNAM     4PL 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
FORMUL      4PL    C8 H7 N1 O3

RESIDUE   4PN     32
CONECT      C8     4 C9   N7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N7  H121 H122
CONECT      N7     3 C8   C12  C4
CONECT      C4     4 N7   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6   C2   H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C4   C2   H31  H32
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    4PN             32
HETNAM     4PN 4-PIPERIDINO-PIPERIDINE
FORMUL      4PN    C10 H20 N2

RESIDUE   4PO     28
CONECT      C1     4 C4   H1   H1A  H1B
CONECT      N1     3 O1   C4   C5
CONECT      O1     1 N1
CONECT      C2     4 C4   H2   H2A  H2B
CONECT      N2     3 O2   C8   C9
CONECT      O2     1 N2
CONECT      C3     4 C4   H3   H3A  H3B
CONECT      C4     4 C1   N1   C2   C3
CONECT      C5     3 N1   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   H8
CONECT      C9     3 N2   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    4PO             28
HETSYN     4PO 4-POBN
HETNAM     4PO alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
FORMUL      4PO    C10 H14 N2 O2

RESIDUE   4PP     53
CONECT      C1C    3 O2   O3   C1
CONECT      O2     1 C1C
CONECT      O3     2 C1C  HO3
CONECT      N1P    2 C2P  C6P
CONECT      C2P    3 N1P  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  C5P  N1
CONECT      C5P    3 C4P  C6P  H5P
CONECT      C6P    3 N1P  C5P  H6P
CONECT      N1     3 C4P  C4   H1N
CONECT      C1     4 C1C  C2   C4D  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      N1A    2 C1A  HN1
CONECT      N2A    3 C1A HN21 HN22
CONECT      C1A    3 N1A  N2A  C5B
CONECT      C1D    3 C2D  C6D  H1D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C1   C3D  C5D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  C3B
CONECT      C1B    3 C2B  C6B  H1B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C6D  C2B  C4B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C1A  C4B  C6B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HO3    1 O3
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT      H5P    1 C5P
CONECT      H6P    1 C6P
CONECT      H1N    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H5D    1 C5D
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
END   
HET    4PP             53
HETNAM     4PP (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOI
HETNAM   2 4PP C ACID
FORMUL      4PP    C23 H24 N4 O2

RESIDUE   4PQ     28
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H7
CONECT      NE1    3 CD1  CE2  H8
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  H9
CONECT      CH2    3 CZ2  CZ3  H10
CONECT      CZ3    3 CH2  CE3  OAD
CONECT      CE3    3 CZ3  CD2  H11
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      OAD    2 CZ3  H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD1
CONECT      H8     1 NE1
CONECT      H9     1 CZ2
CONECT      H10    1 CH2
CONECT      H11    1 CE3
CONECT      HXT    1 OXT
CONECT      H13    1 OAD
END   
HET    4PQ             28
HETSYN     4PQ Oxitriptan
HETNAM     4PQ 5-hydroxy-L-tryptophan
FORMUL      4PQ    C11 H12 N2 O3

RESIDUE   4PR     80
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   C19  H5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C10  H7
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8   C9   C13
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C7   C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 N2   O3   N3
CONECT      O3     1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   C15  C17
CONECT      C15    3 C14  C16  N4
CONECT      C16    4 C15 H161 H162 H163
CONECT      N4     2 C15  O4
CONECT      O4     2 N4   C17
CONECT      C17    3 C14  O4   C18
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C5   O5   C20  H19
CONECT      O5     2 C19  HO5
CONECT      C20    3 C19  O6   N5
CONECT      O6     1 C20
CONECT      N5     3 C20  C21  HN5
CONECT      C21    4 N5   C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO5    1 O5
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    4PR             80
HETNAM     4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4
HETNAM   2 4PR -DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1
HETNAM   3 4PR R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
FORMUL      4PR    C28 H41 N5 O6

RESIDUE   4PS     50
CONECT      O19    2 P20 HO19
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    1 P20
CONECT      O22    2 P20 HO22
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S44  H43 H43A
CONECT      S44    2 C43 HS44
xxCONECT     HO19    1 O19
xxCONECT     HO22    1 O22
xxCONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HS44    1 S44
END   
HET    4PS             50
HETSYN     4PS N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp
HETSYN   2 4PS horyl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-be
HETSYN   3 4PS ta-alaninamide
HETNAM     4PS 4'-diphospho pantetheine
FORMUL      4PS    C11 H24 N2 O10 P2 S1

RESIDUE   4PT     79
CONECT      O0F    2 C0E  C0L
CONECT      C0E    4 O0F  C0C H0E1 H0E2
CONECT      C0C    4 C0E  O0D  C0B  H0C
CONECT      O0D    2 C0C  C0G
CONECT      C0B    4 C0C  OP1 H0B1 H0B2
CONECT      OP1    2 C0B  P1
CONECT      P1     4 OP1  OP3  OP2  O1
CONECT      OP3    2 P1   HP3
CONECT      OP2    1 P1
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   C6   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O11  O10  O12
CONECT      O11    2 P3   H11
CONECT      O10    2 P3   H10
CONECT      O12    1 P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP5  OP6  OP4
CONECT      OP5    2 P4   HP5
CONECT      OP6    2 P4   HP6
CONECT      OP4    1 P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   OP8  OP7  OP9
CONECT      OP8    2 P5   HP8
CONECT      OP7    2 P5   HP7
CONECT      OP9    1 P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HB
CONECT      C0L    3 O0F  O0M  C0N
CONECT      O0M    1 C0L
CONECT      C0N    4 C0L  C0P H0N1 H0N2
CONECT      C0P    4 C0N  C0Q H0P1 H0P2
CONECT      C0Q    4 C0P H0Q1 H0Q2 H0Q3
CONECT      C0G    4 O0D  O0H  C0I  H0G
CONECT      O0H    2 C0G  H0H
CONECT      C0I    4 C0G  C0J H0I1 H0I2
CONECT      C0J    4 C0I  C0K H0J1 H0J2
CONECT      C0K    4 C0J H0K1 H0K2 H0K3
CONECT     H0E1    1 C0E
CONECT     H0E2    1 C0E
CONECT      H0C    1 C0C
CONECT     H0B1    1 C0B
CONECT     H0B2    1 C0B
xxCONECT      HP3    1 OP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      H4     1 C4
xxCONECT      HP5    1 OP5
xxCONECT      HP6    1 OP6
CONECT      H5     1 C5
xxCONECT      HP8    1 OP8
xxCONECT      HP7    1 OP7
CONECT      H6     1 C6
CONECT      HB     1 O6
CONECT     H0N1    1 C0N
CONECT     H0N2    1 C0N
CONECT     H0P1    1 C0P
CONECT     H0P2    1 C0P
CONECT     H0Q1    1 C0Q
CONECT     H0Q2    1 C0Q
CONECT     H0Q3    1 C0Q
CONECT      H0G    1 C0G
CONECT      H0H    1 O0H
CONECT     H0I1    1 C0I
CONECT     H0I2    1 C0I
CONECT     H0J1    1 C0J
CONECT     H0J2    1 C0J
CONECT     H0K1    1 C0K
CONECT     H0K2    1 C0K
CONECT     H0K3    1 C0K
END   
HET    4PT             79
HETSYN     4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
HETNAM     4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(P
HETNAM   2 4PT HOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(
HETNAM   3 4PT 1-HYDROXY BUTOXY)PROPYL BUTYRATE
FORMUL      4PT    C17 H36 O22 P4

RESIDUE   4PU      1
END   
HET    4PU              1
HETNAM     4PU PLUTONIUM ION
FORMUL      4PU    Pu1 4+

RESIDUE   4PV     42
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      C3     4 N1   C4   H5   H6
CONECT      C11    3 N3   C6   C10
CONECT      C12    3 C13  C17  N3
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  C5
CONECT      F1     1 C15
CONECT      C5     3 C17  N1   N2
CONECT      N1     3 C2   C3   C5
CONECT      C4     4 C3   N    H10  H11
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H13  H14  H15
CONECT      N3     3 C11  C12  H16
CONECT      C6     3 C11  N2   C7
CONECT      N2     2 C5   C6
CONECT      C10    3 C11  C9   H17
CONECT      C9     3 C10  C8   H18
CONECT      C8     3 C9   F    C7
CONECT      F      1 C8
CONECT      C7     3 C6   C8   H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 N3
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C7
END   
HET    4PV             42
HETNAM     4PV 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e
HETNAM   2 4PV ][1,4]diazepine
FORMUL      4PV    C18 H18 F2 N4

RESIDUE   4PW     21
CONECT      O3     2 C3   H1
CONECT      C3     4 O3   C2   C4   H2
CONECT      C2     4 C3   O1   C1   H3
CONECT      O1     2 C2   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      O4     2 C4   H6
CONECT      C5     4 C4   O5   C6   H7
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H8   H9
CONECT      O6     2 C6   C1
CONECT      C1     4 C2   O5   O6   H10
CONECT      H1     1 O3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C1
END   
HET    4PW             21
HETSYN     4PW (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-tr
HETSYN   2 4PW iol
HETNAM     4PW Levoglucosan
FORMUL      4PW    C6 H10 O5

RESIDUE   4PX     44
CONECT      N      2 C1   C2
CONECT      C      3 C1   C4   H1
CONECT      O      1 C6
CONECT      C1     3 N    C    H2
CONECT      C2     3 N    C3   N5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C    C3   H3
CONECT      N5     3 C2   C6   C9
CONECT      C6     3 O    N5   C7
CONECT      C7     3 C6   C8   N15
CONECT      C8     3 C3   C7   N17
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      N15    3 C7   C16  C19
CONECT      C16    3 N15  N17  O18
CONECT      N17    3 C8   C16  H4
CONECT      O18    1 C16
CONECT      C19    4 N15  C20  C22  C23
CONECT      C20    4 C19  O21  H10  H11
CONECT      O21    2 C20  H12
CONECT      C22    4 C19  H13  H14  H15
CONECT      C23    4 C19  H16  H17  H18
CONECT      H1     1 C
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 O21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H4     1 N17
END   
HET    4PX             44
HETNAM     4PX 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-
HETNAM   2 4PX 1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
FORMUL      4PX    C19 H18 N4 O3

RESIDUE   4PY     49
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   N7   H5
CONECT      C6     4 C10  C2   H61  H62
CONECT      C8     3 C3   C11  H8
CONECT      C10    4 C6   C12  N13  H10
CONECT      C15    3 C17  O14  C16
CONECT      C17    3 C15  N19  H17
CONECT      C20    3 C22  C18  N23
CONECT      C21    3 C18  N19  H21
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C26  C27
CONECT      C26    3 C24  C25  N28
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C8   C1   N7
CONECT      N7     2 C5   C3
CONECT      C9     3 C4   C11  H9
CONECT      C11    4 C8   C9  H111 H112
CONECT      C12    4 C10  O14 H121 H122
CONECT      N13    3 C10 H131 H132
CONECT      O14    2 C15  C12
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C20  C21  C16
CONECT      N19    2 C17  C21
CONECT      N23    2 C20  C25
CONECT      C25    4 C26  N23 H251 H252
CONECT      C27    3 C24  N29  H27
CONECT      N28    2 C26  N29
CONECT      N29    2 C27  N28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
END   
HET    4PY             49
HETNAM     4PY (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN
HETNAM   2 4PY -5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      4PY    C22 H20 N6 O1

RESIDUE   4PZ     12
CONECT      C3     3 N2   C4   H3
CONECT      N2     3 C3   N1   HN2
CONECT      N1     2 N2   C5
CONECT      C4     3 C3   C19  C5
CONECT      C19    4 C4   H19 H19A H19B
CONECT      C5     3 N1   C4   H5
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H5     1 C5
END   
HET    4PZ             12
HETNAM     4PZ 4-methyl-1H-pyrazole
FORMUL      4PZ    C4 H6 N2

RESIDUE   4Q0     61
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   N    C4
CONECT      C5     3 C    C4   H2
CONECT      C9     3 C12  N7   C16
CONECT      C10    4 C11  C6   H3   H4
CONECT      C11    4 C10  N19  H5   H6
CONECT      C12    3 C9   C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C14  C16  H9
CONECT      C18    4 O17  H10  H11  H12
CONECT      N19    3 C11  C20  C23
CONECT      C20    3 N19  C21  O29
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  C27
CONECT      C      3 C5   C1   H13
CONECT      N      2 C3   C6
CONECT      O      1 C8
CONECT      C1     3 C2   C    H14
CONECT      C4     3 C3   C5   C8
CONECT      C6     3 C10  N    N7
CONECT      N7     3 C9   C6   C8
CONECT      C8     3 O    C4   N7
CONECT      C14    3 C13  C15  O17
CONECT      C16    3 C9   C15  H15
CONECT      O17    2 C18  C14
CONECT      C23    3 N19  C22  O28
CONECT      C24    3 C21  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C22  C26  O30
CONECT      O28    1 C23
CONECT      O29    1 C20
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  C32  C33  H19
CONECT      C32    4 C31  H20  H21  H22
CONECT      C33    4 C31  H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C
CONECT      H14    1 C1
CONECT      H15    1 C16
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
END   
HET    4Q0             61
HETNAM     4Q0 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2
HETNAM   2 4Q0 -yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dion
HETNAM   3 4Q0 e
FORMUL      4Q0    C28 H25 N3 O5

RESIDUE   4Q1     68
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   N18
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   H6
CONECT      N18    3 C4   C19  C21
CONECT      C19    3 N18  C20  C36
CONECT      C20    3 C5   C19  C33
CONECT      C21    4 N18  C22  H7   H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  C26
CONECT      C24    4 C23  H10  H11  H12
CONECT      C26    4 C23  H13  H14  H15
CONECT      C33    4 C20  C34  O41  H16
CONECT      C34    4 C33  N35  C42  O48
CONECT      N35    3 C34  C36  C45
CONECT      C36    4 C19  N35  C37  H17
CONECT      C37    3 C36  C38  H18
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38  H19  H20  H21
CONECT      C40    4 C38  H22  H23  H24
CONECT      O41    2 C33  H25
CONECT      C42    3 C34  N43  O46
CONECT      N43    3 C42  C44  C53
CONECT      C44    4 N43  C45  C55  H26
CONECT      C45    3 N35  C44  O47
CONECT      O46    1 C42
CONECT      O47    1 C45
CONECT      O48    2 C34  H27
CONECT      C53    4 N43  C54  H28  H29
CONECT      C54    4 C53  C55  H30  H31
CONECT      C55    4 C44  C54  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C33
CONECT      H17    1 C36
CONECT      H18    1 C37
CONECT      H19    1 C39
CONECT      H20    1 C39
CONECT      H21    1 C39
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C40
CONECT      H25    1 O41
CONECT      H26    1 C44
CONECT      H27    1 O48
CONECT      H28    1 C53
CONECT      H29    1 C53
CONECT      H30    1 C54
CONECT      H31    1 C54
CONECT      H32    1 C55
CONECT      H33    1 C55
END   
HET    4Q1             68
HETSYN     4Q1 (5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methyl
HETSYN   2 4Q1 but-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,1
HETSYN   3 4Q1 1,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazi
HETSYN   4 4Q1 no[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
HETNAM     4Q1 fumitremorgen B
FORMUL      4Q1    C27 H33 N3 O5

RESIDUE   4Q2     55
CONECT      C1     4 C2   C10  H31  H30
CONECT      C2     4 C1   C3   H33  H32
CONECT      C3     3 C2   C4   N7
CONECT      C11    3 C10  N12  H35
CONECT      C13    3 C23  N12  N14
CONECT      C15    3 N8   N16  O21
CONECT      C17    4 C18  C27  N16  H36
CONECT      C18    4 C17  C19  C22  H37
CONECT      C19    4 C18  C20  H38  H39
CONECT      C20    4 C19  N16  H41  H40
CONECT      C22    4 C18  H42  H43  H44
CONECT      C23    4 C13  C24  C25  C26
CONECT      C24    4 C23  H46  H47  H45
CONECT      C25    4 C23  H49  H50  H48
CONECT      C26    4 C23  H53  H51  H52
CONECT      C27    3 C17  O28  N29
CONECT      C4     3 C3   S5   C9
CONECT      S5     2 C4   C6
CONECT      C6     3 S5   N7   N8
CONECT      N7     2 C3   C6
CONECT      N8     3 C15  C6   H34
CONECT      C9     3 C4   C10  N14
CONECT      C10    3 C1   C11  C9
CONECT      N12    2 C11  C13
CONECT      N14    2 C13  C9
CONECT      N16    3 C15  C17  C20
CONECT      O21    1 C15
CONECT      O28    1 C27
CONECT      N29    3 C27  H55  H54
CONECT      H31    1 C1
CONECT      H30    1 C1
CONECT      H33    1 C2
CONECT      H32    1 C2
CONECT      H35    1 C11
CONECT      H36    1 C17
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H41    1 C20
CONECT      H40    1 C20
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H45    1 C24
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      H48    1 C25
CONECT      H53    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C26
CONECT      H34    1 N8
CONECT      H55    1 N29
CONECT      H54    1 N29
END   
HET    4Q2             55
HETNAM     4Q2 (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5
HETNAM   2 4Q2 -h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxami
HETNAM   3 4Q2 de
FORMUL      4Q2    C20 H26 N6 O2 S1

RESIDUE   4Q3     65
CONECT      C15    3 C16  C9   H1
CONECT      C17    3 C18  N4   C16
CONECT      O1     1 C20
CONECT      C20    3 O1   C21  N2
CONECT      C21    4 C20  H2   H3   H4
CONECT      N2     3 C20  C19  H5
CONECT      C19    3 N2   C18  N3
CONECT      C18    3 C17  C19  H6
CONECT      N3     2 C19  N4
CONECT      N4     3 C17  N3   C22
CONECT      C22    4 N4   C24  C23  H7
CONECT      C24    4 C22  H8   H9   H10
CONECT      C23    4 C22  H11  H12  H13
CONECT      C16    3 C15  C17  C25
CONECT      C9     3 C15  N1   C8
CONECT      N1     3 C9   C14  C10
CONECT      C14    4 N1   C13  H14  H15
CONECT      C13    4 C14  C12  C11  H16
CONECT      C12    4 C13  C11  H17  H18
CONECT      C11    4 C13  C12  C10  H19
CONECT      C10    4 N1   C11  H20  H21
CONECT      C25    3 C16  C26  H22
CONECT      C26    3 C25  C8   H23
CONECT      C8     3 C9   C26  N
CONECT      N      3 C8   C7   C
CONECT      C7     4 N    H24  H25  H26
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     3 C    C6   C2
CONECT      C6     3 C1   F    C5
CONECT      F      1 C6
CONECT      C5     3 C6   C4   H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      C2     3 C1   C3   CL
CONECT      CL     1 C2
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 N2
CONECT      H6     1 C18
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H29    1 C3
END   
HET    4Q3             65
HETNAM     4Q3 N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-
HETNAM   2 4Q3 2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro
HETNAM   3 4Q3 -6-fluoro-N-methylbenzamide
FORMUL      4Q3    C27 H29 Cl1 F1 N5 O2

RESIDUE   4Q4     55
CONECT      C10    4 C09  N05  H1   H2
CONECT      C13    4 C15  C14  O12  H3
CONECT      C15    4 C13  C08  N16  H4
CONECT      C17    3 C04  C18  N20
CONECT      C21    3 C22  C02  N20
CONECT      C22    3 C21  C28  C23
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C28  C25 CL27
CONECT      C28    3 C22  C26 CL29
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C21  C01  N03
CONECT      C04    3 C17  N03  N05
CONECT      C06    4 C07  N05  H9   H10
CONECT      C07    4 C06  C08  H11  H12
CONECT      C08    4 C15  C07  C09  C11
CONECT      C09    4 C10  C08  H13  H14
CONECT      C11    4 C08  O12  H15  H16
CONECT      C14    4 C13  H17  H18  H19
CONECT      C18    4 C17  O19  H20  H21
CONECT      C23    3 C22  C24  H22
CONECT      C25    3 C24  C26  H23
CONECT      N03    2 C02  C04
CONECT      N05    3 C10  C04  C06
CONECT      N16    3 C15  H24  H25
CONECT      N20    2 C17  C21
CONECT      O12    2 C13  C11
CONECT      O19    2 C18  H27
CONECT     CL27    1 C26
CONECT     CL29    1 C28
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 N16
CONECT      H25    1 N16
CONECT      H27    1 O19
END   
HET    4Q4             55
HETNAM     4Q4 {3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan
HETNAM   2 4Q4 -8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}meth
HETNAM   3 4Q4 anol
FORMUL      4Q4    C21 H26 Cl2 N4 O2

RESIDUE   4Q5    118
CONECT      N      3 CAH  CA   H9
CONECT      CAH    4 N    H11  H12  H13
CONECT      CA     4 N    CB   C    H8
CONECT      CB     4 CA   CG1  CG2  H4
CONECT      CG1    4 CB   H5   H6   H7
CONECT      CG2    4 CB   H1   H2   H3
CONECT      C      3 CA   O    NAD
CONECT      O      1 C
CONECT      NAD    3 C    CAE  H14
CONECT      CAE    4 NAD  CAF  CAM  H15
CONECT      CAF    3 CAE  OAP  NAG
CONECT      OAP    1 CAF
CONECT      CAM    4 CAE  CAO  CAN  H16
CONECT      CAO    4 CAM  H17  H18  H19
CONECT      CAN    4 CAM  H20  H21  H22
CONECT      NAG    3 CAF  CAR  CAQ
CONECT      CAW    4 CAR  CAX  OBA  H36
CONECT      CAS    4 CAR  CAT  CAV  H27
CONECT      CAR    4 NAG  CAW  CAS  H26
CONECT      CAX    4 CAW  CAY  H40  H41
CONECT      CAY    3 CAX  OBC  NAZ
CONECT      OBA    2 CAW  CBB
CONECT      OBC    1 CAY
CONECT      CAT    4 CAS  CAU  H31  H32
CONECT      CAU    4 CAT  H33  H34  H35
CONECT      CAV    4 CAS  H28  H29  H30
CONECT      CAQ    4 NAG  H23  H24  H25
CONECT      CBB    4 OBA  H37  H38  H39
CONECT      CBF    4 CBE  CBG  H44  H45
CONECT      CBQ    4 CBI  H54  H55  H56
CONECT      CBI    4 CBQ  CBJ  CBH  H53
CONECT      CBP    4 OBO  H50  H51  H52
CONECT      CBJ    3 CBI  OBR  NBK
CONECT      NAZ    3 CAY  CBD  CBG
CONECT      CBD    4 NAZ  CBE  CBH  H48
CONECT      CBE    4 CBF  CBD  H46  H47
CONECT      CBG    4 CBF  NAZ  H42  H43
CONECT      CBH    4 CBI  CBD  OBO  H49
CONECT      OBO    2 CBP  CBH
CONECT      OBR    1 CBJ
CONECT      OBT    2 CBM  H63
CONECT      CBS    4 CBL  H59  H60  H61
CONECT      NBK    3 CBJ  CBL  H57
CONECT      CBL    4 CBS  NBK  CBM  H58
CONECT      CBM    4 OBT  CBL  CBN  H62
CONECT      CBU    3 CBV  CBN  H64
CONECT      CBY    3 CBX  CBN  H68
CONECT      CBV    3 CBU  CBW  H65
CONECT      CBX    3 CBY  CBW  H67
CONECT      CBN    3 CBM  CBU  CBY
CONECT      CBW    3 CBV  CBX  H66
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H8     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CG1
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H1     1 CG2
CONECT      H2     1 CG2
CONECT      H3     1 CG2
CONECT      H9     1 N
CONECT      H14    1 NAD
CONECT      H15    1 CAE
CONECT      H16    1 CAM
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H36    1 CAW
CONECT      H27    1 CAS
CONECT      H26    1 CAR
CONECT      H40    1 CAX
CONECT      H41    1 CAX
CONECT      H31    1 CAT
CONECT      H32    1 CAT
CONECT      H33    1 CAU
CONECT      H34    1 CAU
CONECT      H35    1 CAU
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAV
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAQ
CONECT      H37    1 CBB
CONECT      H38    1 CBB
CONECT      H39    1 CBB
CONECT      H44    1 CBF
CONECT      H45    1 CBF
CONECT      H54    1 CBQ
CONECT      H55    1 CBQ
CONECT      H56    1 CBQ
CONECT      H53    1 CBI
CONECT      H50    1 CBP
CONECT      H51    1 CBP
CONECT      H52    1 CBP
CONECT      H48    1 CBD
CONECT      H46    1 CBE
CONECT      H47    1 CBE
CONECT      H42    1 CBG
CONECT      H43    1 CBG
CONECT      H49    1 CBH
CONECT      H63    1 OBT
CONECT      H59    1 CBS
CONECT      H60    1 CBS
CONECT      H61    1 CBS
CONECT      H57    1 NBK
CONECT      H58    1 CBL
CONECT      H62    1 CBM
CONECT      H64    1 CBU
CONECT      H68    1 CBY
CONECT      H65    1 CBV
CONECT      H67    1 CBX
CONECT      H66    1 CBW
END   
HET    4Q5            118
HETNAM     4Q5 N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(
HETNAM   2 4Q5 1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2
HETNAM   3 4Q5 -methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl
HETNAM   4 4Q5 -1-oxoheptan-4-yl]-N-methyl-L-valinamide
FORMUL      4Q5    C39 H67 N5 O7

RESIDUE   4Q6     42
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      O2     1 C1
CONECT      C7     3 C2   C6   H3
CONECT      O1     2 C1   H4
CONECT      C1     3 O2   O1   C2
CONECT      C2     3 C3   C7   C1
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C7   C5   S1
CONECT      S1     2 C6   C8
CONECT      C8     3 S1   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   O3   C10
CONECT      O3     1 C9
CONECT      C10    3 C9   C11  N2
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  BR1  C13
CONECT      BR1    1 C12
CONECT      C13    3 C12  BR2  N2
CONECT      BR2    1 C13
CONECT      N2     3 C10  C13  H7
CONECT      N3     3 C5   C8   C14
CONECT      C14    4 N3   C15  H8   H9
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C15  C19  H14
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 O1
CONECT      H6     1 C11
CONECT      H7     1 N2
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
END   
HET    4Q6             42
HETNAM     4Q6 (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino
HETNAM   2 4Q6 ]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
FORMUL      4Q6    C20 H13 Br2 N3 O3 S

RESIDUE   4Q7     55
CONECT      C10    3 C11  C15  C08
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  O02
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C10  C14  H4
CONECT      C16    4 C17  C07  O03  H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C01    3 C02  C06  O01
CONECT      C02    3 C01  C03  H8
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  H11
CONECT      O01    2 C01  H12
CONECT      C07    3 C16  C04  C08
CONECT      C08    3 C10  C07  C09
CONECT      C09    4 C08  C18  O03  H13
CONECT      O02    2 C13  H14
CONECT      C18    4 C17  C09  S01  H15
CONECT      O03    2 C16  C09
CONECT      S01    4 C18  O04  O05  O06
CONECT      O04    2 S01  C19
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      C19    3 O04  C20  C24
CONECT      C20    3 C19  C21  O07
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C19  C23  H19
CONECT      O07    2 C20  C25
CONECT      C25    4 O07  H20  H21  H22
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 O01
CONECT      H13    1 C09
CONECT      H14    1 O02
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    4Q7             55
HETNAM     4Q7 2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-o
HETNAM   2 4Q7 xabicyclo[2.2.1]hept-5-ene-2-sulfonate
FORMUL      4Q7    C25 H22 O7 S1

RESIDUE   4Q9     54
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  O24  O32
CONECT      C03    4 S02  C04  C23  H1
CONECT      C04    4 C03  C05  O22  H2
CONECT      C05    3 C04  C06  C13
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  O10  C11
CONECT      O10    2 C09  H5
CONECT      C11    3 C09  C12  H6
CONECT      C12    3 C06  C11  H7
CONECT      C13    3 C05  C14  C21
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C17  H10
CONECT      C19    3 C17  C20  H11
CONECT      C20    3 C14  C19  H12
CONECT      C21    4 C13  O22  C23  H13
CONECT      O22    2 C04  C21
CONECT      C23    4 C03  C21  H16  H17
CONECT      O24    2 S02  C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 C30  H22  H23  H24
CONECT      O32    1 S02
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 O10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 O18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
END   
HET    4Q9             54
HETNAM     4Q9 2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-ox
HETNAM   2 4Q9 abicyclo[2.2.1]hept-5-ene-2-sulfonate
FORMUL      4Q9    C25 H22 O6 S1

RESIDUE   4QA     73
CONECT      C1     4 C5   C6   N2   C10
CONECT      C3     3 N2   N4   O11
CONECT      C5     3 C1   N4   N12
CONECT      C6     4 C1   C7   H1   H2
CONECT      N2     3 C1   C3   C13
CONECT      N4     2 C3   C5
CONECT      C7     4 C6   N8   H3   H4
CONECT      N8     3 C7   C9   C26
CONECT      C9     4 N8   C10  H6   H7
CONECT      C10    4 C1   C9   H8   H9
CONECT      O11    1 C3
CONECT      N12    3 C5   C14  H10
CONECT      C13    3 N2   C20  C24
CONECT      C14    4 N12  C15  C19  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C14  C18  H20  H21
CONECT      C20    3 C13  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  F25
CONECT      C24    3 C13  C23  H25
CONECT      F25    1 C23
CONECT      C26    4 N8   C27  H26  H27
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  O33
CONECT      C32    3 C27  C31  H31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35  C36  H32
CONECT      C35    4 C34  H33  H34  H35
CONECT      C36    4 C34  H36  H37  H38
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 C36
END   
HET    4QA             73
HETNAM     4QA 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-y
HETNAM   2 4QA loxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
FORMUL      4QA    C29 H37 F1 N4 O2

RESIDUE   4QB     68
CONECT      O37    1 C6
CONECT      C6     3 O37  O35  C7
CONECT      O35    2 C6   H35
CONECT      C7     4 C6   C28  H71  H72
CONECT      C28    4 C7   C18  N5   H28
CONECT      C18    3 C28  O33  H18
CONECT      O33    1 C18
CONECT      N5     3 C28  C16  HN5
CONECT      C16    3 N5   O34  C10
CONECT      O34    1 C16
CONECT      C10    4 C16  C9   C11  H10
CONECT      C9     4 C10  C31  H91  H92
CONECT      C31    4 C9  H311 H312 H313
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N4  H141 H142
CONECT      N4     3 C14  C19  HN4
CONECT      C19    3 N4   O36  C17
CONECT      O36    1 C19
CONECT      C17    3 C19  C20  C24
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N3
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  H24
CONECT      N3     3 C22  C26  HN3
CONECT      C26    3 N3   N1   C27
CONECT      N1     2 C26  C30
CONECT      C27    3 C26  N2   H27
CONECT      N2     2 C27  C29
CONECT      C29    3 N2   C25  C30
CONECT      C25    3 C29  C8   H25
CONECT      C8     3 C25  C32  H8
CONECT      C30    3 N1   C29  C15
CONECT      C15    3 C30  C32  H15
CONECT      C32    3 C8   C15  H32
CONECT      H35    1 O35
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H28    1 C28
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H32    1 C32
END   
HET    4QB             68
HETNAM     4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HE
HETNAM   2 4QB XANOYLAMINO}-4-OXO-BUTYRIC ACID
FORMUL      4QB    C27 H31 N5 O5

RESIDUE   4QC     65
CONECT      C1     3 C2   C    C6
CONECT      C2     3 C1   O2   N1
CONECT      C3     3 C    C4   H3
CONECT      C7     3 C8   C10  N3
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C13  N2
CONECT      C10    4 C7   F    F1   F2
CONECT      C11    4 C25  N7  H111 H112
CONECT      C12    4 C24  N4  H121 H122
CONECT      C13    3 C9   O1   N4
CONECT      C14    3 C15  C19  N4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N7  H201 H202 H203
CONECT      C21    3 C22  C27  H21
CONECT      C22    3 C21  C28  H22
CONECT      C24    4 C8   C12 H241 H242
CONECT      C27    3 C21  C17  C25
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      O1     1 C13
CONECT      N2     3 C9   N3   C5
CONECT      N3     2 C7   N2
CONECT      N4     3 C12  C13  C14
CONECT      C      3 C1   C3   H
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C17    3 C16  C27  C18
CONECT      C18    3 C19  C17  H18
CONECT      C25    3 C11  C27  C29
CONECT      N7     3 C11  C20  C23
CONECT      C23    4 N7  H231 H232 H233
CONECT      O2     1 C2
CONECT      N1     3 C2  HN11 HN12
CONECT      C28    3 C22  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H      1 C
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    4QC             65
HETNAM     4QC 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-
HETNAM   2 4QC (TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]
HETNAM   3 4QC PYRIDIN-1-YL]BENZAMIDE
FORMUL      4QC    C29 H26 F3 N5 O2

RESIDUE   4QD     75
CONECT      C1     4 N2   C5   C6   C10
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   O11
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   N12
CONECT      C6     4 C1   C7   H1   H2
CONECT      C7     4 C6   N8   H3   H4
CONECT      N8     3 C7   C9   C26
CONECT      C9     4 N8   C10  H6   H7
CONECT      C10    4 C1   C9   H8   H9
CONECT      O11    1 C3
CONECT      N12    3 C5   C14  H10
CONECT      C13    3 N2   C20  C24
CONECT      C14    4 N12  C15  C19  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C14  C18  H20  H21
CONECT      C20    3 C13  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  F25
CONECT      C24    3 C13  C23  H25
CONECT      F25    1 C23
CONECT      C26    4 N8   C27  H26  H27
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  O33
CONECT      C32    3 C27  C31  H31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35  C36  H32
CONECT      C35    4 C34  N37  H33  H34
CONECT      C36    4 C34  H35  H36  H37
CONECT      N37    3 C35  H38  H39
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 N37
CONECT      H39    1 N37
END   
HET    4QD             75
HETNAM     4QD 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexy
HETNAM   2 4QD lamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-
HETNAM   3 4QD en-2-one
FORMUL      4QD    C29 H38 F1 N5 O2

RESIDUE   4QE     48
CONECT      CAU    4 CAV  CAT  H1   H2
CONECT      CAV    4 CAU  CAW  H3   H4
CONECT      CAW    4 CAV  CAX  H5   H6
CONECT      CAX    4 CAW  CAY  H7   H8
CONECT      CAY    4 CAX  CAT  H9   H10
CONECT      CAT    4 CAU  CAY  CAS  H11
CONECT      CAS    4 CAT  O6   H12  H13
CONECT      O6     2 CAS  C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H14  H15
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C8   H16
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N4   N7   CAJ
CONECT      CAJ    3 C8   CAK  CAO
CONECT      CAK    3 CAJ  CAL  H18
CONECT      CAL    3 CAK  CAM  H19
CONECT      CAM    3 CAL  CAN  H20
CONECT      CAN    3 CAM  CAO  H21
CONECT      CAO    3 CAJ  CAN  CAP
CONECT      CAP    4 CAO  H22  H23  H24
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAT
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 N2
CONECT      H15    1 N2
CONECT      H16    1 N4
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 CAN
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAP
END   
HET    4QE             48
HETNAM     4QE 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-ami
HETNAM   2 4QE ne
FORMUL      4QE    C19 H23 N5 O1

RESIDUE   4QF     66
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      C4     4 C5   N3   C33  H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C1   C5   C7   N10
CONECT      C7     3 C6   N8   N19
CONECT      C9     3 N8   N10  O11
CONECT      C12    3 C13  C17  N10
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  F18
CONECT      C17    3 C12  C16  H11
CONECT      C20    4 C21  N19  C25  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C23  H15  H16
CONECT      N3     3 C2   C4   C26
CONECT      N8     2 C7   C9
CONECT      N10    3 C6   C9   C12
CONECT      O11    1 C9
CONECT      F18    1 C16
CONECT      N19    3 C7   C20  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    4 C23  C25  H21  H22
CONECT      C25    4 C20  C24  H23  H24
CONECT      C26    4 N3   C27  H25  H26
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C27  C31  H31
CONECT      C33    4 C4   H32  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H18    1 N19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C33
END   
HET    4QF             66
HETNAM     4QF (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)
HETNAM   2 4QF -7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
FORMUL      4QF    C27 H33 F1 N4 O1

RESIDUE   4QG     32
CONECT      C7     3 C8   O3   C11
CONECT      C6     3 C2   C10  H1
CONECT      C9     3 C5   C12  H2
CONECT      C13    3 C16  C11  H3
CONECT      C20    3 C16  C17 CL21
CONECT      C8     3 C7   N4   H4
CONECT      C16    3 C13  C20  H5
CONECT      C1     3 C2   O3   N4
CONECT      C2     3 C6   C1   C5
CONECT      O3     2 C7   C1
CONECT      N4     2 C8   C1
CONECT      C5     3 C9   C2   H6
CONECT      C10    3 C6   C12  H7
CONECT      C11    3 C7   C13  C14
CONECT      C12    3 C9   C10  C15
CONECT      C14    3 C11  C17  H8
CONECT      C15    3 C12  N18  O19
CONECT      C17    3 C20  C14  H9
CONECT      N18    3 C15  H10  H11
CONECT      O19    1 C15
CONECT     CL21    1 C20
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 C13
CONECT      H4     1 C8
CONECT      H5     1 C16
CONECT      H6     1 C5
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 N18
CONECT      H11    1 N18
END   
HET    4QG             32
HETNAM     4QG 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide
FORMUL      4QG    C16 H11 Cl1 N2 O2

RESIDUE   4QH     60
CONECT      CAC    4 OAU  H1   H2   H3
CONECT      OAU    2 CAC  CBA
CONECT      CBA    3 OAU  CAO  CAZ
CONECT      CAO    3 CBA  CBC  H4
CONECT      CAZ    3 CBA  OAT  CAM
CONECT      OAT    2 CAZ  CAB
CONECT      CAB    4 OAT  H5   H6   H7
CONECT      CAM    3 CAZ  CAN  H8
CONECT      CAN    3 CAM  CBC  H9
CONECT      CBC    3 CAO  CAN  SBI
CONECT      SBI    4 CBC  OAG  OAH  NAR
CONECT      OAG    1 SBI
CONECT      OAH    1 SBI
CONECT      NAR    3 SBI  CAY  H10
CONECT      CAY    3 NAR  CAP  CBB
CONECT      CAP    3 CAY  CBE  H11
CONECT      CBE    3 CAP  NBG  CBF
CONECT      NBG    3 CBE  CAD  CBD
CONECT      CAD    4 NBG  H12  H13  H14
CONECT      CBD    3 NBG  OAF  NBH
CONECT      OAF    1 CBD
CONECT      NBH    3 CBD  CAE  CBF
CONECT      CAE    4 NBH  H15  H16  H17
CONECT      CBF    3 CBE  NBH  CAQ
CONECT      CAQ    3 CBF  CBB  H18
CONECT      CBB    3 CAY  CAQ  OAV
CONECT      OAV    2 CBB  CAX
CONECT      CAX    3 OAV  CAK  CAL
CONECT      CAK    3 CAX  CAI  H19
CONECT      CAI    3 CAK  CAW  H20
CONECT      CAW    3 CAI  OAS  CAJ
CONECT      OAS    2 CAW  CAA
CONECT      CAA    4 OAS  H21  H22  H23
CONECT      CAJ    3 CAW  CAL  H24
CONECT      CAL    3 CAX  CAJ  H25
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAO
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 NAR
CONECT      H11    1 CAP
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAQ
CONECT      H19    1 CAK
CONECT      H20    1 CAI
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAJ
CONECT      H25    1 CAL
END   
HET    4QH             60
HETNAM     4QH 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-ox
HETNAM   2 4QH o-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
FORMUL      4QH    C24 H25 N3 O7 S1

RESIDUE   4QI     42
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C2   C8
CONECT      C8     3 O7   N9   N10
CONECT      N9     2 C1   C8
CONECT      C13    4 C14  N12  C24  H15
CONECT      C15    3 C14  C22  N16
CONECT      C19    3 C14  O23  C20
CONECT      N25    3 N26  C24  H30
CONECT      C27    3 C28  N26  H27
CONECT      C28    3 C27 CL29  C24
CONECT      N10    3 C8   C11  H40
CONECT      C14    3 C13  C15  C19
CONECT      O23    1 C19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C15  C21 H222 H221
CONECT      N12    2 C13  C11
CONECT      N16    3 C15  C11  H18
CONECT      C11    3 N10  N12  N16
CONECT     CL29    1 C28
CONECT      N26    2 N25  C27
CONECT      C24    3 C13  N25  C28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C13
CONECT      H30    1 N25
CONECT      H27    1 C27
CONECT      H40    1 N10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H18    1 N16
END   
HET    4QI             42
HETNAM     4QI (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyra
HETNAM   2 4QI zol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one
FORMUL      4QI    C18 H15 Cl1 N6 O2

RESIDUE   4QJ     64
CONECT      C4     3 C11  C12  H1
CONECT      C5     3 C7   C13  H2
CONECT      C6     3 C8   C13  H3
CONECT      C7     3 C5   C15  H4
CONECT      C8     3 C6   C15  H5
CONECT      C10    3 C3   C16  H6
CONECT      C13    3 C5   C6   C17
CONECT      C15    3 C7   C8   C29
CONECT      C17    3 C13  C11  N30
CONECT      C20    3 C14  N33  N36
CONECT      C21    3 C14  N35  O37
CONECT      C22    3 N32  N34  N35
CONECT      C24    4 C26  C23  H7   H8
CONECT      C26    4 C24  C27  N32  H9
CONECT      C28    4 N35  H10  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C9   H14
CONECT      C3     3 C10  C1   H15
CONECT      C9     3 C2   C16  H16
CONECT      C11    3 C4   C17  H17
CONECT      C12    3 C4   C19  H18
CONECT      C14    3 C20  C21  C18
CONECT      C16    3 C10  C9   N36
CONECT      C18    3 C14  N31  N34
CONECT      C19    3 C12  N30  F38
CONECT      C23    4 C24  C25  H19  H20
CONECT      C25    4 C23  C27  H21  H22
CONECT      C27    4 C26  C25  N34  H23
CONECT      C29    4 C15  N33  H24  H25
CONECT      N30    2 C17  C19
CONECT      N31    2 C18  N33
CONECT      N32    2 C22  C26
CONECT      N33    3 C20  C29  N31
CONECT      N34    3 C22  C18  C27
CONECT      N35    3 C21  C22  C28
CONECT      N36    3 C20  C16  H26
CONECT      O37    1 C21
CONECT      F38    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 N36
END   
HET    4QJ             64
HETNAM     4QJ (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-
HETNAM   2 4QJ methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.
HETNAM   3 4QJ 6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
FORMUL      4QJ    C29 H26 F1 N7 O1

RESIDUE   4QK     36
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    CB   C   HC34
CONECT      CB     4 CA   CG  HC36 HC35
CONECT      CG     4 CB   CD  HC38 HC37
CONECT      CD     4 CG   CE  HC40 HC39
CONECT      CE     4 CD   NT1 HC42 HC41
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CZ     4 CY   NZ2 HC44 HC43
CONECT      CY     4 CZ   CT1 HC46 HC45
CONECT      CT1    3 CY   CT2  NT3
CONECT      CT2    3 CT1  NT1 HC47
CONECT      NT1    3 CE   CT2  NT2
CONECT      NT2    2 NT1  NT3
CONECT      NT3    2 CT1  NT2
CONECT      NZ2    3 CZ   HZ2  H4
CONECT      H      1 N
CONECT      H1     1 N
CONECT     HC34    1 CA
CONECT     HC36    1 CB
CONECT     HC35    1 CB
CONECT     HC38    1 CG
CONECT     HC37    1 CG
CONECT     HC40    1 CD
CONECT     HC39    1 CD
CONECT     HC42    1 CE
CONECT     HC41    1 CE
CONECT     HC44    1 CZ
CONECT     HC43    1 CZ
CONECT     HC46    1 CY
CONECT     HC45    1 CY
CONECT     HC47    1 CT2
CONECT      HZ2    1 NZ2
CONECT      H4     1 NZ2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4QK             36
HETNAM     4QK 6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine
FORMUL      4QK    C10 H19 N5 O2

RESIDUE   4QL     43
CONECT      O25    1 C17
CONECT      C17    3 O25  C18  N13
CONECT      C18    4 C17  C19  H1   H2
CONECT      C19    4 C18  C20  H3   H4
CONECT      C20    4 C19  C21  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  H13  H14  H15
CONECT      N13    3 C17  C5   H16
CONECT      C5     3 N13  C6   C4
CONECT      C6     3 C5   I3   C1
CONECT      I3     1 C6
CONECT      C4     3 C5   I2   C3
CONECT      I2     1 C4
CONECT      C3     3 C4   C10  C2
CONECT      C10    3 C3   O12  O11
CONECT      O12    1 C10
CONECT      O11    2 C10  H17
CONECT      C2     3 C3   I1   C1
CONECT      I1     1 C2
CONECT      C1     3 C6   C2   C7
CONECT      C7     3 C1   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H18
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 N13
CONECT      H17    1 O11
CONECT      H18    1 O9
END   
HET    4QL             43
HETNAM     4QL 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarb
HETNAM   2 4QL oxylic acid
FORMUL      4QL    C16 H18 I3 N1 O5

RESIDUE   4QM     69
CONECT      C1     4 C2   C12  H1   H2
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C5   C8   C20  H11
CONECT      C10    4 C5   H12  H13  H14
CONECT      C11    4 C2   H15  H16  H17
CONECT      C12    4 C1   C13  H18  H19
CONECT      C13    4 C12  C14  O2   H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    4 C2   C14  C16  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C17    4 C16  C18  O3   H26
CONECT      C18    4 C6   C17  C19  H27
CONECT      C19    4 C2   C3   C18  H28
CONECT      C20    4 C9   C21  C22  H29
CONECT      C21    4 C20  H30  H31  H32
CONECT      C22    4 C20  C23  H33  H34
CONECT      C23    4 C22  C24  H35  H36
CONECT      C24    4 C23  H37  H38  H39
CONECT      O2     2 C13  H40
CONECT      O3     2 C17  H41
CONECT      O4     2 C4   H42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C24
CONECT      H40    1 O2
CONECT      H41    1 O3
CONECT      H42    1 O4
END   
HET    4QM             69
HETNAM     4QM (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-
HETNAM   2 4QM [(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-te
HETNAM   3 4QM tradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
FORMUL      4QM    C24 H42 O3

RESIDUE   4QO     54
CONECT      C18    3 C17  C19  H1
CONECT      C17    3 C18  N2   C22
CONECT      C19    3 C18  C20  H2
CONECT      C11    4 C10  H3   H4   H5
CONECT      C12    4 C10  H6   H7   H8
CONECT      C1     3 C2   C6   H9
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H10
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H13  H14  H15
CONECT      C9     3 C7   H16  H17
CONECT      C10    4 C11  C12  C2   N1
CONECT      C14    3 O1   N2   N1
CONECT      O1     1 C14
CONECT      N2     3 C17  C14  H18
CONECT      C22    3 C17  C21  H19
CONECT      C21    3 C22  C23  C20
CONECT      C23    3 C21  O2   N3
CONECT      O2     1 C23
CONECT      N3     3 C23  C26  C27
CONECT      C26    4 N3   H20  H21  H22
CONECT      C27    4 N3   H23  H24  H25
CONECT      C20    3 C19  C21  CL1
CONECT      CL1    1 C20
CONECT      N1     3 C10  C14  H26
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 N2
CONECT      H19    1 C22
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 N1
END   
HET    4QO             54
HETNAM     4QO 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]
HETNAM   2 4QO propan-2-yl}carbamoyl)amino]benzamide
FORMUL      4QO    C22 H26 Cl1 N3 O2

RESIDUE   4QP     42
CONECT      N12    3 C11  H1   H2
CONECT      C13    3 C11  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  H5
CONECT      C02    4 C03  H6   H7   H8
CONECT      C03    4 C02  C04  C05  H9
CONECT      C04    4 C03  H10  H11  H12
CONECT      C05    4 C03  C06  H13  H14
CONECT      C06    4 C05  C07  C19  H15
CONECT      C07    4 C06  P08  H16  H17
CONECT      P08    4 C07  O09  O10  C11
CONECT      O09    2 P08  H18
CONECT      O10    1 P08
CONECT      C11    4 N12  C13  P08  H19
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C17  H21
CONECT      C18    3 C13  C17  H22
CONECT      C19    3 C06  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H23
CONECT      H1     1 N12
CONECT      H2     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
xxCONECT      H18    1 O09
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 O21
END   
HET    4QP             42
HETNAM     4QP (2R)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphor
HETNAM   2 4QP yl]methyl}-4-methylpentanoic acid
FORMUL      4QP    C14 H22 N1 O4 P1

RESIDUE   4QQ     58
CONECT      S      4 O1S  O2S  C1   N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C4   H7   H8   H9
CONECT      N1     3 C21  C61  C7
CONECT      C21    4 N1   C31  H10  H11
CONECT      C31    4 C21  C41  H12  H13
CONECT      C41    4 C31  C51  H14  H15
CONECT      C51    4 C41  C61  H16  H17
CONECT      C61    4 N1   C51  H18  H19
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C7   CB   H20
CONECT      C7     3 N1   CA   O
CONECT      O      1 C7
CONECT      CB     4 CA   CG   H21  H22
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H23
CONECT      CD2    3 CG   CE2  H24
CONECT      CE1    3 CD1  CZ   H25
CONECT      CE2    3 CD2  CZ   H26
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   NG1  NG2
CONECT      NG1    2 CF  HG12
CONECT      NG2    3 CF  HG22 HG21
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C41
CONECT      H15    1 C41
CONECT      H16    1 C51
CONECT      H17    1 C51
CONECT      H18    1 C61
CONECT      H19    1 C61
CONECT      H20    1 CA
CONECT      H21    1 CB
CONECT      H22    1 CB
CONECT      H23    1 CD1
CONECT      H24    1 CD2
CONECT      H25    1 CE1
CONECT      H26    1 CE2
CONECT     HG12    1 NG1
CONECT     HG22    1 NG2
CONECT     HG21    1 NG2
CONECT      H      1 N
END   
HET    4QQ             58
HETNAM     4QQ 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(pi
HETNAM   2 4QQ peridin-1-yl)propyl]benzene-1-carboximidamide
FORMUL      4QQ    C22 H28 N4 O3 S1

RESIDUE   4QR     49
CONECT      N1     2 C5   C7
CONECT      N3     3 C21  C18  H1
CONECT      C4     3 C5   C3   O3
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C1   S1
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 C2   O1   O2
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C10  C14  H3
CONECT      C17    3 N2   C18  O6
CONECT      C20    3 C21  C19  CL2
CONECT      C21    3 N3   C20  C22
CONECT      C22    4 C21  H4   H5   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C8   C1   C3
CONECT      C3     3 C4   C2   H8
CONECT      S1     2 C6   C7
CONECT      O1     2 C8   H9
CONECT      O2     1 C8
CONECT      O3     2 C4   C9
CONECT      C9     4 C10  O3   H10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C14  O4   O5
CONECT      O4     1 C16
CONECT      O5     2 C16  H14
CONECT      N2     3 C7   C17  H15
CONECT      C18    3 N3   C17  C19
CONECT      C19    3 C20  C18  CL1
CONECT      O6     1 C17
CONECT      CL1    1 C19
CONECT      CL2    1 C20
CONECT      H1     1 N3
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 O1
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 O5
CONECT      H15    1 N2
END   
HET    4QR             49
HETNAM     4QR 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonyl
HETNAM   2 4QR amino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6
HETNAM   3 4QR -carboxylic acid
FORMUL      4QR    C22 H15 Cl2 N3 O6 S

RESIDUE   4QS     83
CONECT      CAB    4 OAW HAB1 HAB2 HAB3
CONECT      OAW    2 CAB  CBL
CONECT      CBL    4 OAW  CAQ  CBO  HBL
CONECT      CAQ    3 CBL  CAO  HAQ
CONECT      CAO    3 CAQ  CAP  HAO
CONECT      CAP    3 CAO  CBA HAP1
CONECT      CBA    3 CAP  CAD  CBC
CONECT      CAD    4 CBA HAD1 HAD2 HAD3
CONECT      CBC    3 CBA  OAK  NAU
CONECT      OAK    1 CBC
CONECT      NAU    3 CBC  CBF  HAU
CONECT      CBF    3 NAU  CBI  CBD
CONECT      CBI    3 CBF  OAM  CBE
CONECT      OAM    1 CBI
CONECT      CBD    3 CBF  CAF  CBH
CONECT      CAF    4 CBD HAF1 HAF2 HAF3
CONECT      CBH    3 CBD  OAL  CBG
CONECT      OAL    1 CBH
CONECT      CBG    3 CBH  OAV  CBE
CONECT      OAV    2 CBG  CAA
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      CBE    3 CBI  CBG  CAS
CONECT      CAS    4 CBE  CBJ HAS1 HAS2
CONECT      CBJ    4 CAS  CAG  CAT  HBJ
CONECT      CAG    4 CBJ HAG1 HAG2 HAG3
CONECT      CAT    4 CBJ  CBM HAT1 HAT2
CONECT      CBM    4 CAT  OAX  CBN  HBM
CONECT      OAX    2 CBM  CAC
CONECT      CAC    4 OAX HAC1 HAC2 HAC3
CONECT      CBN    4 CBM  OAN  CBK  HBN
CONECT      OAN    2 CBN  HAN
CONECT      CBK    4 CBN  CAH  CAR  HBK
CONECT      CAH    4 CBK HAH1 HAH2 HAH3
CONECT      CAR    3 CBK  CBB HAR1
CONECT      CBB    3 CAR  CAE  CBO
CONECT      CAE    4 CBB HAE1 HAE2 HAE3
CONECT      CBO    4 CBL  CBB  OAY  HBO
CONECT      OAY    2 CBO  CAZ
CONECT      CAZ    3 OAY  OAJ  NAI
CONECT      OAJ    1 CAZ
CONECT      NAI    3 CAZ HAI1 HAI2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBL    1 CBL
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAU    1 NAU
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBJ    1 CBJ
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAN    1 OAN
CONECT      HBK    1 CBK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAR1    1 CAR
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HBO    1 CBO
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    4QS             83
HETNAM     4QS [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,
HETNAM   2 4QS 19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-
HETNAM   3 4QS 17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10
HETNAM   4 4QS -yl] carbamate
FORMUL      4QS    C30 H42 N2 O9

RESIDUE   4QT     18
CONECT      CAI    3 CAJ  CAK  NAA
CONECT      CAJ    3 CAI  CAM  BRD
CONECT      CAK    3 CAI  CAN  BRE
CONECT      CAL    3 CAM  CAN  BRF
CONECT      CAM    3 CAJ  CAL  OAG
CONECT      CAN    3 CAK  CAL  OAH
CONECT      NAA    3 CAI  HAD  HAC
CONECT      OAB    2 OAG  HAA
CONECT      OAC    2 OAH  HAB
CONECT      OAG    2 CAM  OAB
CONECT      OAH    2 CAN  OAC
CONECT      BRD    1 CAJ
CONECT      BRE    1 CAK
CONECT      BRF    1 CAL
CONECT      HAD    1 NAA
CONECT      HAC    1 NAA
CONECT      HAA    1 OAB
CONECT      HAB    1 OAC
END   
HET    4QT             18
HETNAM     4QT 5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
FORMUL      4QT    C6 H4 Br3 N1 O4

RESIDUE   4QU     42
CONECT      C10    3 C11  N03  N04
CONECT      C13    3 N04  N05  H1
CONECT      C15    4 C16  N05  H2   H3
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C16  N06  H5
CONECT      C01    3 C02  C05  H6
CONECT      C02    3 C01  C03  H7
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  N01  N02
CONECT      C05    3 C01  N01  H8
CONECT      C06    3 C07  N02  N03
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  N01  O01
CONECT      C09    4 C03  H9   H10  H11
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C07  C11  H12
CONECT      C14    3 C11  N05  O02
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  N06  H14
CONECT      N01    3 C04  C05  C08
CONECT      N02    2 C04  C06
CONECT      N03    2 C10  C06
CONECT      N04    2 C10  C13
CONECT      N05    3 C13  C15  C14
CONECT      N06    2 C20  C19
CONECT      O01    1 C08
CONECT      O02    1 C14
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C05
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C18
CONECT      H14    1 C19
END   
HET    4QU             42
HETNAM     4QU 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5'
HETNAM   2 4QU ,6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-di
HETNAM   3 4QU one
FORMUL      4QU    C20 H14 N6 O2

RESIDUE   4QV     30
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAK  NAC
CONECT      NAK    3 CAB  CAJ  H1
CONECT      CAJ    3 NAK  CAI  CAD
CONECT      CAI    3 CAJ  CAG  H2
CONECT      CAG    3 CAI  OAH  CAF
CONECT      OAH    2 CAG  H3
CONECT      CAF    3 CAG  CAE  H4
CONECT      CAE    3 CAF  CAD  H5
CONECT      CAD    3 CAJ  CAE  NAC
CONECT      NAC    3 CAB  CAD  CAL
CONECT      CAL    3 NAC  NAM  NAP
CONECT      NAM    3 CAL  CAN  H6
CONECT      CAN    3 NAM  CAT  CAO
CONECT      CAT    3 CAN  CAS  H7
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAS  CAQ  H9
CONECT      CAQ    3 CAR  CAO  H10
CONECT      CAO    3 CAN  CAQ  NAP
CONECT      NAP    2 CAL  CAO
CONECT      H1     1 NAK
CONECT      H2     1 CAI
CONECT      H3     1 OAH
CONECT      H4     1 CAF
CONECT      H5     1 CAE
CONECT      H6     1 NAM
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
END   
HET    4QV             30
HETNAM     4QV 5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
FORMUL      4QV    C14 H10 N4 O2

RESIDUE   4QW     32
CONECT      C10    4 C09  N11 H102 H101
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16 H151
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C06
CONECT      C03    3 N02  N04 H031
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06 H051
CONECT      C06    3 N02  C05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C12
CONECT      C09    4 C10  C08 H092 H091
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  C08  N11
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  N17 H161
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17 H181
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 C18
END   
HET    4QW             32
HETNAM     4QW 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-
HETNAM   2 4QW dihydro-2H-pyrrol-5-yl}pyridine
FORMUL      4QW    C14 H14 N4

RESIDUE   4QX     35
CONECT      C1     4 C2   N    C    H3
CONECT      C2     4 C1   H6   H5   H4
CONECT      C3     3 N1   O    N
CONECT      C7     3 C8   C6   H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   C10  CL
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C6   H14
CONECT      CL     1 C9
CONECT      C6     3 C7   C11  N5
CONECT      N5     3 C6   C4   H10
CONECT      C4     3 N5   N2   N1
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   N4   N3
CONECT      N4     3 C5   H8   H9
CONECT      N3     2 C5   N1
CONECT      N1     3 C3   C4   N3
CONECT      O      1 C3
CONECT      N      3 C1   C3   H7
CONECT      C      4 C1   H1   H    H2
CONECT      H3     1 C1
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H10    1 N5
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H7     1 N
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H2     1 C
END   
HET    4QX             35
HETNAM     4QX 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,
HETNAM   2 4QX 2,4-triazole-1-carboxamide
FORMUL      4QX    C12 H15 Cl1 N6 O1

RESIDUE   4QY     35
CONECT      C2     4 C3   C1   N2   H2
CONECT      C4     4 C5   O4   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C8     4 C7   H81  H82  H83
CONECT      OAG    1 PAS
CONECT      PAS    4 OAG  OAH  OAC  O6
CONECT      OAH    2 PAS  H9
CONECT      OAC    2 PAS  H10
CONECT      O6     2 C6   PAS
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 C8   N2   O7
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
xxCONECT      H9     1 OAH
xxCONECT      H10    1 OAC
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
END   
HET    4QY             35
HETSYN     4QY beta-N-acetylglucosamine-6-phosphate; N-acetyl-6-O-phos
HETSYN   2 4QY phono-beta-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosp
HETSYN   3 4QY hono-beta-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-
HETSYN   4 4QY D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose
HETNAM     4QY 2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose
FORMUL      4QY    C8 H16 N1 O9 P1

RESIDUE   4QZ     42
CONECT      C1     4 C2   N    C    H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C2   C6   H3
CONECT      C8     3 N1   O    N
CONECT      C9     3 N5   N2   N1
CONECT      C10    3 N2   N4   N3
CONECT      C11    3 C12  C16  N5
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  CL
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  H7
CONECT      CL     1 C14
CONECT      N5     3 C9   C11  H8
CONECT      N2     2 C9   C10
CONECT      N4     3 C10  H9   H10
CONECT      N3     2 C10  N1
CONECT      N1     3 C8   C9   N3
CONECT      O      1 C8
CONECT      N      3 C1   C8   H11
CONECT      C      4 C1   H12  H13  H14
CONECT      C6     3 C7   C5   H15
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 C3   C5   H17
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 N5
CONECT      H9     1 N4
CONECT      H10    1 N4
CONECT      H11    1 N
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C4
END   
HET    4QZ             42
HETNAM     4QZ 3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl
HETNAM   2 4QZ ]-1H-1,2,4-triazole-1-carboxamide
FORMUL      4QZ    C17 H17 Cl1 N6 O1

RESIDUE   4R0     38
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   N    C4
CONECT      C7     3 N3   N1   N
CONECT      C8     3 N2   N5   N1
CONECT      C9     3 O    N4   N3
CONECT      C10    4 C11  C12  N4   H8
CONECT      C11    4 C10  H10  H9   H11
CONECT      C12    4 C10  H12  H14  H13
CONECT      O      1 C9
CONECT      N4     3 C9   C10  H7
CONECT      N3     3 C7   C9   N2
CONECT      N2     2 C8   N3
CONECT      N5     3 C8   H15  H16
CONECT      N1     2 C7   C8
CONECT      N      3 C3   C7   H6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL
CONECT      CL     1 C6
CONECT      C      4 C1   H    H2   H1
CONECT      H3     1 C2
CONECT      H8     1 C10
CONECT      H10    1 C11
CONECT      H9     1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C12
CONECT      H13    1 C12
CONECT      H7     1 N4
CONECT      H15    1 N5
CONECT      H16    1 N5
CONECT      H6     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H1     1 C
END   
HET    4R0             38
HETNAM     4R0 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-
HETNAM   2 4R0 yl)-1H-1,2,4-triazole-1-carboxamide
FORMUL      4R0    C13 H17 Cl1 N6 O1

RESIDUE   4R1     30
CONECT      C2     4 C1   N2   C3   H2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      OAF    2 PAP  H7
CONECT      PAP    4 OAF  OAG  OAB  O6
CONECT      OAG    2 PAP  H8
CONECT      OAB    1 PAP
CONECT      O6     2 C6   PAP
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O1   O5   H1
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
xxCONECT      H7     1 OAF
xxCONECT      H8     1 OAG
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    4R1             30
HETSYN     4R1 beta-glucosamine-6-phosphate; 6-O-phosphono-beta-D-gluc
HETSYN   2 4R1 osamine; 2-amino-2-deoxy-6-O-phosphono-beta-D-glucose;

HETSYN   3 4R1 2-amino-2-deoxy-6-O-phosphono-D-glucose; 2-amino-2-deox
HETSYN   4 4R1 y-6-O-phosphono-glucose
HETNAM     4R1 2-amino-2-deoxy-6-O-phosphono-beta-D-glucopyranose
FORMUL      4R1    C6 H14 N1 O8 P1

RESIDUE   4R2    104
CONECT      C01    3 C02  C25  H1
CONECT      C02    3 C01  C22  N03
CONECT      C04    3 C06  N03  O05
CONECT      C06    3 C04  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    4 C07  N09  H4   H5
CONECT      C10    3 N09  N11  N12
CONECT      C13    3 C14  C19  N03
CONECT      C14    3 C13  N15  N21
CONECT      C16    3 N15  N18  O17
CONECT      C19    3 C13  N18  O20
CONECT      C22    3 C02  C23  N21
CONECT      C23    3 C22  C24  H6
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C01  C24  C26
CONECT      C26    4 C25  H7   H8   H9
CONECT      C27    4 C24  H10  H11  H12
CONECT      C28    4 C29  N21  H13  H14
CONECT      C29    4 C28  C31  O30  H15
CONECT      C31    4 C29  C33  O32  H16
CONECT      C33    4 C31  C35  O34  H17
CONECT      C35    4 C33  O36  H18  H19
CONECT      C45    4 C46  O44  H20  H21
CONECT      C46    4 C45  C61  O47  H22
CONECT      C48    4 C59  N49  O47  H23
CONECT      C50    3 N49  N51  H24
CONECT      C52    3 C53  C57  N51
CONECT      C53    3 C52  N49  N54
CONECT      C55    3 N54  N56  H25
CONECT      C57    3 C52  N56  N58
CONECT      C59    4 C48  C61  O60  H26
CONECT      C61    4 C46  C59  O62  H27
CONECT      N03    3 C02  C04  C13
CONECT      N09    3 C08  C10  H28
CONECT      N11    3 C10  H29  H30
CONECT      N12    2 C10  H31
CONECT      N15    3 C14  C16  H32
CONECT      N18    3 C16  C19  H33
CONECT      N21    3 C14  C22  C28
CONECT      N49    3 C48  C50  C53
CONECT      N51    2 C50  C52
CONECT      N54    2 C53  C55
CONECT      N56    2 C55  C57
CONECT      N58    3 C57  H34  H35
CONECT      O05    1 C04
CONECT      O17    1 C16
CONECT      O20    1 C19
CONECT      O30    2 C29  H36
CONECT      O32    2 C31  H37
CONECT      O34    2 C33  H38
CONECT      O36    2 C35  P37
CONECT      O38    1 P37
CONECT      O39    2 P37  H39
CONECT      O40    2 P37  P41
CONECT      O42    2 P41  H40
CONECT      O43    1 P41
CONECT      O44    2 C45  P41
CONECT      O47    2 C46  C48
CONECT      O60    2 C59  H41
CONECT      O62    2 C61  H42
CONECT      P37    4 O36  O38  O39  O40
CONECT      P41    4 O40  O42  O43  O44
CONECT      H1     1 C01
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C23
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C46
CONECT      H23    1 C48
CONECT      H24    1 C50
CONECT      H25    1 C55
CONECT      H26    1 C59
CONECT      H27    1 C61
CONECT      H28    1 N09
CONECT      H29    1 N11
CONECT      H30    1 N11
CONECT      H31    1 N12
CONECT      H32    1 N15
CONECT      H33    1 N18
CONECT      H34    1 N58
CONECT      H35    1 N58
CONECT      H36    1 O30
CONECT      H37    1 O32
CONECT      H38    1 O34
xxCONECT      H39    1 O39
xxCONECT      H40    1 O42
CONECT      H41    1 O60
CONECT      H42    1 O62
END   
HET    4R2            104
HETNAM     4R2 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 4R2 is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(
HETNAM   3 4R2 2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-carbamimidamidobut-2-
HETNAM   4 4R2 enoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[
HETNAM   5 4R2 g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen 
HETNAM   6 4R2 phosphate
FORMUL      4R2    C32 H42 N12 O16 P2

RESIDUE   4R3     33
CONECT      N1     2 C5   C7
CONECT      N3     3 C10  C13  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C1   S1
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 C2   O1   O2
CONECT      C10    3 N3   C9   C11
CONECT      C13    3 N3   C12  C14
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C8   C1   C3
CONECT      C3     3 C4   C2   O3
CONECT      S1     2 C6   C7
CONECT      O1     2 C8   H4
CONECT      O2     1 C8
CONECT      O3     2 C3   H5
CONECT      N2     3 C7   C9   H6
CONECT      C9     3 C10  N2   O4
CONECT      O4     1 C9
CONECT      C11    3 C10  C12  CL2
CONECT      C12    3 C13  C11  CL1
CONECT      C14    4 C13  H7   H8   H9
CONECT      CL1    1 C12
CONECT      CL2    1 C11
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 O1
CONECT      H5     1 O3
CONECT      H6     1 N2
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
END   
HET    4R3             33
HETNAM     4R3 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonyl
HETNAM   2 4R3 amino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid
FORMUL      4R3    C14 H9 Cl2 N3 O4 S

RESIDUE   4R5     38
CONECT      C2     3 C3   S1   N6
CONECT      C3     3 C2   N4   H1
CONECT      C5     3 S1   N4   H2
CONECT      C11    3 C10  C12  H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C16  C12  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  O25
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C26    4 O25  H8   H9   H10
CONECT      S1     2 C2   C5
CONECT      N4     2 C3   C5
CONECT      N6     3 C2   C7   H11
CONECT      C7     3 N6   N8   O21
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C11  C9   F22
CONECT      C12    3 C11  C13  C15
CONECT      C14    3 C13  C9   F24
CONECT      C20    3 C15  C19  H13
CONECT      O21    1 C7
CONECT      F22    1 C10
CONECT      F24    1 C14
CONECT      O25    2 C17  C26
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 N6
CONECT      H12    1 N8
CONECT      H13    1 C20
END   
HET    4R5             38
HETNAM     4R5 1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol
HETNAM   2 4R5 -5-yl)urea
FORMUL      4R5    C17 H13 F2 N3 O2 S1

RESIDUE   4R6     42
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C7     3 N1   C1   O2
CONECT      C8     3 N1   C13  C9
CONECT      C10    3 C11  C9   CL1
CONECT      C13    3 C8   C12  H5
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  N2
CONECT      C1     3 C6   C7   C2
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C14    4 C15  O1   H8   H9
CONECT      C16    3 C15  C19  O3
CONECT      C18    4 C17  H10  H11  H12
CONECT      C19    4 C16  H13  H14  H15
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C4   C2   H16
CONECT      C9     3 C8   C10  H17
CONECT      N2     2 C17  O3
CONECT      O1     2 C14  C2
CONECT      O2     1 C7
CONECT      O3     2 C16  N2
CONECT      CL1    1 C10
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C3
CONECT      H17    1 C9
END   
HET    4R6             42
HETNAM     4R6 ~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)
HETNAM   2 4R6 methoxy]benzamide
FORMUL      4R6    C19 H17 Cl N2 O3

RESIDUE   4R7     82
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O1
CONECT      C5     3 C6   C10  C4
CONECT      C6     3 C1   C5   H2
CONECT      N7     2 C24  C23
CONECT      C8     3 C7   C9   N1
CONECT      N9     2 C26  C25
CONECT      C10    3 C5   C9   H3
CONECT      C12    4 O2   H4   H5   H6
CONECT      C13    3 N1   N2   O4
CONECT      C15    4 C16  C14  H7   H8
CONECT      C16    4 C15  C28  H9   H10
CONECT      C17    3 N3   N4   N5
CONECT      C18    4 C29  C19  H11  H12
CONECT      C20    4 C19  C21  O5   H13
CONECT      C22    4 C21  N6   O7   H14
CONECT      C24    3 N7   C27  C25
CONECT      C26    3 N9   N10  H15
CONECT      C27    3 C24  N10  N6
CONECT      C29    4 C18  N4   H16  H17
CONECT      C11    3 C1   O2   O3
CONECT      C14    4 C15  N2   H18  H19
CONECT      C19    4 C18  C20  O7   H20
CONECT      C21    4 C20  C22  O6   H21
CONECT      C23    3 N7   N6   H22
CONECT      C25    3 N9   C24  N8
CONECT      C28    4 C16  N3   H23  H24
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C8   C4   H25
CONECT      C9     3 C8   C10  H26
CONECT      N1     3 C8   C13  H27
CONECT      N10    2 C26  C27
CONECT      N2     3 C13  C14  H28
CONECT      N3     3 C17  C28  H29
CONECT      N4     3 C17  C29  H30
CONECT      N5     2 C17  H31
CONECT      N6     3 C22  C27  C23
CONECT      N8     3 C25  H32  H33
CONECT      O1     2 C3   H34
CONECT      O2     2 C12  C11
CONECT      O3     1 C11
CONECT      O4     1 C13
CONECT      O5     2 C20  H35
CONECT      O6     2 C21  H36
CONECT      O7     2 C22  C19
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C7
CONECT      H26    1 C9
CONECT      H27    1 N1
CONECT      H28    1 N2
CONECT      H29    1 N3
CONECT      H30    1 N4
CONECT      H31    1 N5
CONECT      H32    1 N8
CONECT      H33    1 N8
CONECT      H34    1 O1
CONECT      H35    1 O5
CONECT      H36    1 O6
END   
HET    4R7             82
HETNAM     4R7 methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)
HETNAM   2 4R7 -3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino
HETNAM   3 4R7 ]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxyl
HETNAM   4 4R7 ate
FORMUL      4R7    C29 H36 N10 O7

RESIDUE   4R8     57
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   H8   HOT
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     3 C5   O3   C3
CONECT      O3     1 C4
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT      HOT    1 C8
END   
HET    4R8             57
HETSYN     4R8 4-OXODOCOSAHEXAENOIC ACID
HETNAM     4R8 (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaeno
HETNAM   2 4R8 ic acid
FORMUL      4R8    C22 H32 O3

RESIDUE   4R9     26
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N1
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C5   C9   H11
CONECT      N1     3 C1   O2   H12
CONECT      O2     2 N1   H13
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 N1
CONECT      H13    1 O2
END   
HET    4R9             26
HETNAM     4R9 N-oxidanyl-4-phenyl-butanamide
FORMUL      4R9    C10 H13 N1 O2

RESIDUE   4RA     89
CONECT      O2C    1 C2C
CONECT      O3     2 C3   H1
CONECT      C2     3 C3   C2A  N1
CONECT      C3     3 O3   C2   C4
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H2
CONECT      C2C    3 O2C  N3C  N1C
CONECT      N3C    3 C2C  C4C  H3
CONECT      C4C    3 N3C  O4C  C5C
CONECT      O4C    1 C4C
CONECT      C5C    3 C4C  C6C  H4
CONECT      C6C    3 C5C  N1C  H5
CONECT      N1C    3 C2C  C6C  C1B
CONECT      C1B    4 N1C  C2B  O4B  H6
CONECT      C2B    4 C1B  O2'  C3B  H7
CONECT      O2'    2 C2B  H8
CONECT      C3B    4 C2B  O3B  C4B  H9
CONECT      O3B    2 C3B  H10
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H11
CONECT      C5B    4 C4B  O5B  H12  H13
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    2 PA   H14
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O1'
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H15
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  C2'  O5'  H16
CONECT      C2'    4 C1'  N2'  C3'  H17
CONECT      N2'    3 C2'  C7'  H18
CONECT      C7'    3 N2'  C8'  O7'
CONECT      C8'    4 C7'  H19  H20  H21
CONECT      O7'    1 C7'
CONECT      C3'    4 C2'  O3'  C4'  H22
CONECT      O3'    2 C3'  H23
CONECT      C4'    4 C3'  C5'  N4'  H24
CONECT      C5'    4 C4'  C6'  O5'  H25
CONECT      C6'    4 C5'  H26  H27  H28
CONECT      O5'    2 C1'  C5'
CONECT      N4'    2 C4'  C4A
CONECT      C4A    3 C4   N4'  H29
CONECT      C2A    4 C2   H30  H31  H32
CONECT      N1     2 C2   C6
CONECT      C5A    4 C5   O4P  H33  H34
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O3P  O1P  O2P
CONECT      O3P    2 P    H35
CONECT      O1P    1 P
CONECT      O2P    2 P    H36
CONECT      H1     1 O3
CONECT      H2     1 C6
CONECT      H3     1 N3C
CONECT      H4     1 C5C
CONECT      H5     1 C6C
CONECT      H6     1 C1B
CONECT      H7     1 C2B
CONECT      H8     1 O2'
CONECT      H9     1 C3B
CONECT      H10    1 O3B
CONECT      H11    1 C4B
CONECT      H12    1 C5B
CONECT      H13    1 C5B
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O1B
CONECT      H16    1 C1'
CONECT      H17    1 C2'
CONECT      H18    1 N2'
CONECT      H19    1 C8'
CONECT      H20    1 C8'
CONECT      H21    1 C8'
CONECT      H22    1 C3'
CONECT      H23    1 O3'
CONECT      H24    1 C4'
CONECT      H25    1 C5'
CONECT      H26    1 C6'
CONECT      H27    1 C6'
CONECT      H28    1 C6'
CONECT      H29    1 C4A
CONECT      H30    1 C2A
CONECT      H31    1 C2A
CONECT      H32    1 C2A
CONECT      H33    1 C5A
CONECT      H34    1 C5A
xxCONECT      H35    1 O3P
xxCONECT      H36    1 O2P
END   
HET    4RA             89
HETNAM     4RA [(2R,3R,4R,5S,6R)-3-acetamido-6-methyl-5-[(E)-[2-methyl
HETNAM   2 4RA -3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylid
HETNAM   3 4RA eneamino]-4-oxidanyl-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-
HETNAM   4 4RA bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxol
HETNAM   5 4RA an-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
FORMUL      4RA    C25 H36 N5 O20 P3

RESIDUE   4RB     42
CONECT      C1G    3 C1E  C1S  H1G
CONECT      C1E    3 C1G  C1R  H1E
CONECT      C1R    3 C1E  C1Q  C1F
CONECT      C1Q    3 C1R  O1D  O1B
CONECT      O1D    2 C1Q  H18
CONECT      O1B    1 C1Q
CONECT      C1F    3 C1R  C1H  H1F
CONECT      C1H    3 C1F  C1S  H1H
CONECT      C1S    3 C1G  C1H  C1U
CONECT      C1U    3 C1S  C1K  N1X
CONECT      C1K    3 C1U  N1N  H1K
CONECT      N1N    2 C1K  C1V
CONECT      C1V    3 N1N  C1J  N1X
CONECT      C1J    3 C1V  C1I  H1J
CONECT      C1I    3 C1J  C1T  H1I
CONECT      N1X    3 C1U  C1V  N1O
CONECT      N1O    2 N1X  C1T
CONECT      C1T    3 C1I  N1O  N1P
CONECT      N1P    3 C1T  C1W HN1P
CONECT      C1W    4 N1P  C1L  C1M  H1W
CONECT      C1L    4 C1W  C1A  H1L H1LA
CONECT      C1A    4 C1L  H1A H1AA H1AB
CONECT      C1M    4 C1W  O1C  H1M H1MA
CONECT      O1C    2 C1M HO1C
CONECT      H1G    1 C1G
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1K    1 C1K
CONECT      H1J    1 C1J
CONECT      H1I    1 C1I
CONECT     HN1P    1 N1P
CONECT      H1W    1 C1W
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     HO1C    1 O1C
CONECT      H18    1 O1D
END   
HET    4RB             42
HETNAM     4RB 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b
HETNAM   2 4RB ]pyridazin-3-yl)benzoic acid
FORMUL      4RB    C17 H18 N4 O3

RESIDUE   4RC     46
CONECT      C1     3 C    C2   H1
CONECT      N2     3 C7   C8   H2
CONECT      C3     3 N    C17  C2
CONECT      N4     3 C4   C17  H4
CONECT      C5     4 C6   N1   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 N2   C6   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      CL1    1 C14
CONECT      C14    3 CL1  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  CL   C11
CONECT      CL     1 C12
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C11  C8
CONECT      C11    3 C12  C16  N3
CONECT      N3     3 C11  C10  H15
CONECT      C10    4 C9   N3   H16  H17
CONECT      C8     4 N2   C9   C16  H18
CONECT      N1     3 C5   C4   H19
CONECT      C4     3 N4   N1   N
CONECT      N      2 C3   C4
CONECT      C17    3 C3   N4   N5
CONECT      N5     2 C17  C
CONECT      C      3 C1   N5   F
CONECT      F      1 C
CONECT      C2     3 C1   C3   H21
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 N3
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C8
CONECT      H19    1 N1
CONECT      H21    1 C2
END   
HET    4RC             46
HETNAM     4RC N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N
HETNAM   2 4RC '-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-d
HETNAM   3 4RC iamine
FORMUL      4RC    C18 H19 Cl2 F1 N6

RESIDUE   4RD     45
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N    C17
CONECT      C4     3 N1   N    N3
CONECT      C5     4 C6   N1   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   N2   H7   H8
CONECT      C8     4 C9   C16  N2   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   O    H12  H13
CONECT      C11    3 C16  C12  O
CONECT      C15    3 C16  C14  H14
CONECT      C16    3 C8   C11  C15
CONECT      CL1    1 C14
CONECT      C14    3 C15  CL1  C13
CONECT      C13    3 C14  C12  H15
CONECT      C12    3 C11  C13  CL
CONECT      CL     1 C12
CONECT      O      2 C10  C11
CONECT      N2     3 C7   C8   H16
CONECT      N1     3 C4   C5   H18
CONECT      N      3 C3   C4   H19
CONECT      N3     2 C4   C17
CONECT      C17    3 C3   N3   N4
CONECT      N4     2 C17  C
CONECT      C      3 C1   N4   F
CONECT      F      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C15
CONECT      H15    1 C13
CONECT      H16    1 N2
CONECT      H18    1 N1
CONECT      H19    1 N
END   
HET    4RD             45
HETNAM     4RD N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5
HETNAM   2 4RD -fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diami
HETNAM   3 4RD ne
FORMUL      4RD    C18 H18 Cl2 F1 N5 O1

RESIDUE   4RF    155
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C20    4 C19  O21  C39  H7
CONECT      C22    3 C24  O21  O23
CONECT      C24    4 C22  C25  H8   H9
CONECT      C26    4 C25  C27  H10  H11
CONECT      C28    4 C27  C29  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  H17  H18
CONECT      C03    4 C02  C04  H19  H20
CONECT      C04    4 C03  C05  H21  H22
CONECT      C05    4 C04  C06  H23  H24
CONECT      C06    4 C05  C07  H25  H26
CONECT      C07    4 C06  C08  H27  H28
CONECT      C08    4 C07  C09  H29  H30
CONECT      C09    4 C10  C08  H31  H32
CONECT      C11    4 C10  C12  H33  H34
CONECT      C12    4 C13  C11  H35  H36
CONECT      C14    4 C13  C15  H37  H38
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 C20  O18  H39  H40
CONECT      O21    2 C20  C22
CONECT      O23    1 C22
CONECT      C25    4 C24  C26  H41  H42
CONECT      C27    4 C26  C28  H43  H44
CONECT      C29    4 C28  C30  H45  H46
CONECT      C30    4 C29  C31  H47  H48
CONECT      C31    4 C30  C32  H49  H50
CONECT      C32    4 C31  C33  H51  H52
CONECT      C33    4 C32  C34  H53  H54
CONECT      C34    4 C33  C35  H55  H56
CONECT      C35    4 C34  C36  H57  H58
CONECT      C36    4 C35  C37  H59  H60
CONECT      C37    4 C36  C38  H61  H62
CONECT      C38    4 C37  H63  H64  H65
CONECT      C39    4 C20  O40  H66  H67
CONECT      O40    2 C39  C41
CONECT      C41    3 O40  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 C41  C44  H68  H69
CONECT      C44    4 C43  C45  H70  H71
CONECT      C45    4 C44  C46  H72  H73
CONECT      C46    4 C45  C47  H74  H75
CONECT      C47    4 C46  C48  H76  H77
CONECT      C48    4 C47  C49  H78  H79
CONECT      C49    4 C48  C50  H80  H81
CONECT      C50    4 C49  C51  H82  H83
CONECT      C51    4 C50  C52  H84  H85
CONECT      C52    4 C51  C53  H86  H87
CONECT      C53    4 C52  C54  H88  H89
CONECT      C54    4 C53  C55  H90  H91
CONECT      C55    4 C54  C56  H92  H93
CONECT      C56    4 C55  C57  H94  H95
CONECT      C57    4 C56  H96  H97  H98
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C05
CONECT      H24    1 C05
CONECT      H25    1 C06
CONECT      H26    1 C06
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C14
CONECT      H38    1 C14
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C27
CONECT      H44    1 C27
CONECT      H45    1 C29
CONECT      H46    1 C29
CONECT      H47    1 C30
CONECT      H48    1 C30
CONECT      H49    1 C31
CONECT      H50    1 C31
CONECT      H51    1 C32
CONECT      H52    1 C32
CONECT      H53    1 C33
CONECT      H54    1 C33
CONECT      H55    1 C34
CONECT      H56    1 C34
CONECT      H57    1 C35
CONECT      H58    1 C35
CONECT      H59    1 C36
CONECT      H60    1 C36
CONECT      H61    1 C37
CONECT      H62    1 C37
CONECT      H63    1 C38
CONECT      H64    1 C38
CONECT      H65    1 C38
CONECT      H66    1 C39
CONECT      H67    1 C39
CONECT      H68    1 C43
CONECT      H69    1 C43
CONECT      H70    1 C44
CONECT      H71    1 C44
CONECT      H72    1 C45
CONECT      H73    1 C45
CONECT      H74    1 C46
CONECT      H75    1 C46
CONECT      H76    1 C47
CONECT      H77    1 C47
CONECT      H78    1 C48
CONECT      H79    1 C48
CONECT      H80    1 C49
CONECT      H81    1 C49
CONECT      H82    1 C50
CONECT      H83    1 C50
CONECT      H84    1 C51
CONECT      H85    1 C51
CONECT      H86    1 C52
CONECT      H87    1 C52
CONECT      H88    1 C53
CONECT      H89    1 C53
CONECT      H90    1 C54
CONECT      H91    1 C54
CONECT      H92    1 C55
CONECT      H93    1 C55
CONECT      H94    1 C56
CONECT      H95    1 C56
CONECT      H96    1 C57
CONECT      H97    1 C57
CONECT      H98    1 C57
END   
HET    4RF            155
HETSYN     4RF propane-1,2,3-triyl trihexadecanoate
HETNAM     4RF Tripalmitoylglycerol
FORMUL      4RF    C51 H98 O6

RESIDUE   4RG     29
CONECT      CAA    3 CAB  OAH  OAI
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAJ
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAB  CAF  HAG
CONECT      OAH    2 CAA HOAH
CONECT      OAI    1 CAA
CONECT      CAJ    4 CAD  OAK  HAJ HAJA
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    3 OAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
END   
HET    4RG             29
HETNAM     4RG 3-(phenoxymethyl)benzoic acid
FORMUL      4RG    C14 H12 O3

RESIDUE   4RH     24
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  N09 H021
CONECT      C03    4 C02  O04 H031 H032
CONECT      C05    4 C06  O04 H052 H051
CONECT      C06    4 C05  O07 H061 H062
CONECT      C08    4 O07 H082 H083 H081
CONECT      N09    3 C02  H1  H092
CONECT      O04    2 C03  C05
CONECT      O07    2 C06  C08
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H081    1 C08
CONECT      H1     1 N09
CONECT     H092    1 N09
END   
HET    4RH             24
HETNAM     4RH (2~{R})-1-(2-methoxyethoxy)propan-2-amine
FORMUL      4RH    C6 H15 N1 O2

RESIDUE   4RI     42
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAH
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  CAM  H4   H5
CONECT      CAM    4 CAN  CAL  H6   H7
CONECT      CAL    4 CAM  CAK  H8   H9
CONECT      CAK    4 CAL  CAJ  H10  H11
CONECT      CAJ    4 C4   CAK  H12  H13
CONECT      C2     3 N1   N3   NAI
CONECT      NAI    3 C2   H14  H15
CONECT      NAH    3 C6   H16  H17
CONECT      CAG    3 C5   CAP  CAT
CONECT      CAP    3 CAG  CAQ  H18
CONECT      CAQ    3 CAP  CAR  H19
CONECT      CAR    3 CAQ  CAS  H20
CONECT      CAS    3 CAR  CAT  H21
CONECT      CAT    3 CAG  CAS  H22
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAI
CONECT      H15    1 NAI
CONECT      H16    1 NAH
CONECT      H17    1 NAH
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAT
END   
HET    4RI             42
HETNAM     4RI 6-hexyl-5-phenyl-pyrimidine-2,4-diamine
FORMUL      4RI    C16 H22 N4

RESIDUE   4RJ     54
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  N09
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C03  C07  H9
CONECT      N09    2 C06  C10
CONECT      C10    3 N09  S11  N32
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C30
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  C29
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  N17  N27
CONECT      N17    3 C16  C18  H13
CONECT      C18    3 N17  C19  N23
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  N23  H16
CONECT      N23    2 C18  C22
CONECT      C24    3 C21  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24  H17
CONECT      N27    2 C16  C28
CONECT      C28    3 N27  C29  H18
CONECT      C29    3 C14  C28  H19
CONECT      C30    3 C12  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C10  C30  C33
CONECT      C33    4 N32  H20  H21  H22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 N17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 O26
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C33
END   
HET    4RJ             54
HETNAM     4RJ 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-ox
HETNAM   2 4RJ o-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)p
HETNAM   3 4RJ yridine-3-carboxylic acid
FORMUL      4RJ    C24 H21 N5 O3 S1

RESIDUE   4RK     57
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  N09
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C03  C07  H9
CONECT      N09    2 C06  C10
CONECT      C10    3 N09  S11  N34
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C32
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  C31
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  N17  N29
CONECT      N17    3 C16  C18  H12
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C18  C22  H16
CONECT      C24    3 C21  N25  N28
CONECT      N25    3 C24  N26  H17
CONECT      N26    2 N25  N27
CONECT      N27    2 N26  N28
CONECT      N28    2 C24  N27
CONECT      N29    2 C16  C30
CONECT      C30    3 N29  C31  H18
CONECT      C31    3 C14  C30  H19
CONECT      C32    3 C12  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C10  C32  C35
CONECT      C35    4 N34  H20  H21  H22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 N17
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 N25
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C35
END   
HET    4RK             57
HETNAM     4RK (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H
HETNAM   2 4RK -tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1
HETNAM   3 4RK ,3-thiazolidin-4-one
FORMUL      4RK    C25 H22 N8 O1 S1

RESIDUE   4RL     83
CONECT      C1     3 C4   O1   N2
CONECT      C2     3 C3   N1   O2
CONECT      C3     4 C2   C6   N2   H1
CONECT      C4     4 C1   C5   N1   H2
CONECT      N5     3 C7   C19  H3
CONECT      O6     1 C20
CONECT      C7     3 N5   O3   C5
CONECT      C8     4 C9   C10  N4   H4
CONECT      C9     3 C8   N3   O4
CONECT      C10    4 C8   C18  H5   H6
CONECT      C13    3 C14  C12  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  C11
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C12  H10
CONECT      C20    3 O6   N6   C19
CONECT      C21    4 C22  C23  C19  H11
CONECT      C22    4 C21  C24  H12  H13
CONECT      C23    4 C21  H14  H15  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C27    4 C25  H20  H21  H22
CONECT      C28    4 C25  H23  H24  H25
CONECT      C26    4 C25  H26  H27  H28
CONECT      C25    4 C27  C28  C26  N6
CONECT      N6     3 C20  C25  H29
CONECT      C19    4 N5   C20  C21  H30
CONECT      O3     1 C7
CONECT      C5     4 C4   C7   H31  H32
CONECT      O1     1 C1
CONECT      N1     3 C2   C4   H33
CONECT      O2     1 C2
CONECT      C6     4 C3   N3   H34  H35
CONECT      N3     3 C9   C6   H36
CONECT      O4     1 C9
CONECT      N4     3 C8   H37  H38
CONECT      C18    3 C10  O5   O7
CONECT      O5     2 C18  H40
CONECT      O7     1 C18
CONECT      N2     3 C1   C3   C11
CONECT      C11    4 C15  N2   H41  H42
CONECT      C12    3 C13  C17  H43
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 N6
CONECT      H30    1 C19
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 N1
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 N3
CONECT      H37    1 N4
CONECT      H38    1 N4
CONECT      H40    1 O5
CONECT      H41    1 C11
CONECT      H42    1 C11
CONECT      H43    1 C12
END   
HET    4RL             83
HETNAM     4RL N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)
HETNAM   2 4RL -3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxo
HETNAM   3 4RL piperazin-2-yl]methyl}-L-alpha-asparagine
FORMUL      4RL    C28 H42 N6 O7

RESIDUE   4RM     47
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C10
CONECT      N03    3 C02  C04  C08
CONECT      C04    4 N03  C05  H1   H2
CONECT      C05    4 C04  O06  H3   H4
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  H5   H6   H7
CONECT      C08    3 N03  S09  N18
CONECT      S09    2 C08  C10
CONECT      C10    3 C02  S09  C11
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  N15  H11
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      N18    2 C08  C19
CONECT      C19    3 N18  C20  C26
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  C25
CONECT      C23    4 C22  C24  H16  H17
CONECT      C24    4 C23  H18  H19  H20
CONECT      C25    3 C22  C26  H21
CONECT      C26    3 C19  C25  H22
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
END   
HET    4RM             47
HETNAM     4RM (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(
HETNAM   2 4RM pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
FORMUL      4RM    C20 H21 N3 O2 S1

RESIDUE   4RN     43
CONECT      C1     4 C2   C    C10  H1
CONECT      C2     4 C1   N    H2   H3
CONECT      C3     4 C4   N    H4   H5
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   CL
CONECT      C7     3 C6   C8   H7
CONECT      N1     3 C10  C11  H8
CONECT      N2     3 C11  C12  H9
CONECT      N3     2 C16  C15
CONECT      N4     2 C11  C16
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      CL     1 C6
CONECT      C9     3 C4   C8   H11
CONECT      N      3 C2   C3   H12
CONECT      C      4 C1   H14  H15  H16
CONECT      C10    4 C1   N1   H17  H18
CONECT      C11    3 N1   N2   N4
CONECT      C16    3 N3   N4   C12
CONECT      C12    3 N2   C16  C13
CONECT      C15    3 N3   C14  H19
CONECT      C14    3 C15  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 N1
CONECT      H9     1 N2
CONECT      H11    1 C9
CONECT      H12    1 N
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C13
END   
HET    4RN             43
HETNAM     4RN (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridi
HETNAM   2 4RN n-2-yl)-2-methylpropane-1,3-diamine
FORMUL      4RN    C17 H19 Cl2 N5

RESIDUE   4RO     40
CONECT      C4     3 C3   C5   H1
CONECT      C2     4 C3   N    H2   H3
CONECT      C3     3 C4   C2   C8
CONECT      C1     4 N    C    H4   H5
CONECT      C7     3 C8   CL1  C6
CONECT      C8     3 C3   C7   H6
CONECT      C11    3 C15  N2   N3
CONECT      C15    3 C11  C14  N4
CONECT      C14    3 C15  C13  H7
CONECT      C12    3 C13  N3   H8
CONECT      CL1    1 C7
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C4   C6   CL
CONECT      CL     1 C5
CONECT      N      3 C2   C1   H10
CONECT      C      4 C1   F    F1   C9
CONECT      F      1 C
CONECT      F1     1 C
CONECT      C9     4 C    N1   H12  H13
CONECT      N1     3 C9   C10  H14
CONECT      C10    3 N1   N4   N2
CONECT      N4     3 C15  C10  H15
CONECT      N2     2 C11  C10
CONECT      C13    3 C14  C12  H17
CONECT      N3     2 C11  C12
CONECT      H1     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C8
CONECT      H7     1 C14
CONECT      H8     1 C12
CONECT      H9     1 C6
CONECT      H10    1 N
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 N1
CONECT      H15    1 N4
CONECT      H17    1 C13
END   
HET    4RO             40
HETNAM     4RO N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-
HETNAM   2 4RO b]pyridin-2-yl)propane-1,3-diamine
FORMUL      4RO    C16 H15 Cl2 F2 N5

RESIDUE   4RP     40
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   N    H3   H4
CONECT      C6     4 C7   N    H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      N1     3 C8   C9   H9
CONECT      C8     4 C7   N1   H10  H11
CONECT      C9     3 N1   N2   N4
CONECT      C10    3 C11  N2   C14
CONECT      C11    3 C10  C12  H12
CONECT      N2     3 C9   C10  H13
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  N3   H15
CONECT      C14    3 C10  N3   N4
CONECT      C15    3 C4   C    H16
CONECT      N3     2 C13  C14
CONECT      CL1    1 C2
CONECT      C      3 C1   C15  CL
CONECT      CL     1 C
CONECT      N      3 C5   C6   H17
CONECT      N4     2 C9   C14
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 N1
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C11
CONECT      H13    1 N2
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 N
END   
HET    4RP             40
HETNAM     4RP N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-y
HETNAM   2 4RP l)propane-1,3-diamine
FORMUL      4RP    C16 H17 Cl2 N5

RESIDUE   4RQ     40
CONECT      N1     3 C4   C5   H1
CONECT      N2     3 C7   C8   H2
CONECT      C3     3 C15  N    C2
CONECT      C4     3 N1   N    N3
CONECT      C5     4 N1   C6   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 N2   C6   H8   H9
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C13  C11  H11
CONECT      C15    3 C3   N3   N4
CONECT      CL1    1 C13
CONECT      C13    3 C12  CL1  C14
CONECT      C11    3 C10  C12  CL
CONECT      CL     1 C11
CONECT      C14    3 C13  C9   H12
CONECT      C9     3 C10  C14  C8
CONECT      C8     4 N2   C9   H13  H14
CONECT      N      3 C3   C4   H15
CONECT      N3     2 C4   C15
CONECT      N4     2 C15  C
CONECT      C      3 N4   F    C1
CONECT      F      1 C
CONECT      C2     3 C3   C1   H17
CONECT      C1     3 C    C2   H18
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 N
CONECT      H17    1 C2
CONECT      H18    1 C1
END   
HET    4RQ             40
HETNAM     4RQ N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]py
HETNAM   2 4RQ ridin-2-yl)propane-1,3-diamine
FORMUL      4RQ    C16 H16 Cl2 F1 N5

RESIDUE   4RR     41
CONECT      O3     1 C2
CONECT      C2     3 O3   C1   N4
CONECT      C1     4 C2   C6  H11A  H12
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     3 C6   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C16  O10
CONECT      C16    3 C9   C19  O17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C7   C19  H20
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT     H11A    1 C1
CONECT      H12    1 C1
END   
HET    4RR             41
HETSYN     4RR (R)-ROLIPRAM
HETNAM     4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2
HETNAM   2 4RR -ONE
FORMUL      4RR    C16 H21 N1 O3

RESIDUE   4RS     56
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H8
CONECT      C6     4 C5   O6   H10  H9
CONECT      O2     2 C2   H5
CONECT      O3     2 C3   H6
CONECT      O4     2 C4   H7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      O1     2 C1   C1P
CONECT      C1P    4 O1   C2P  O5P  H12
CONECT      C2P    4 C1P  O2P  C3P  H13
CONECT      O2P    2 C2P  H14
CONECT      C3P    4 C2P  O3P  C4P  H15
CONECT      O3P    2 C3P  H16
CONECT      C4P    4 C3P  O4P  C5P  H17
CONECT      O4P    2 C4P  H18
CONECT      C5P    4 C4P  O5P  C6P  H19
CONECT      O5P    2 C1P  C5P
CONECT      C6P    4 C5P  O6P  H20  H21
CONECT      O6P    2 C6P  C01
CONECT      C01    3 O6P  O02  C02
CONECT      O02    1 C01
CONECT      C02    4 C01  C7   H22  H23
CONECT      C7     4 C02  C8   H24  H25
CONECT      C8     4 C7   H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C5
CONECT      H10    1 C6
CONECT      H9     1 C6
CONECT      H5     1 O2
CONECT      H6     1 O3
CONECT      H7     1 O4
CONECT      H11    1 O6
CONECT      H12    1 C1P
CONECT      H13    1 C2P
CONECT      H14    1 O2P
CONECT      H15    1 C3P
CONECT      H16    1 O3P
CONECT      H17    1 C4P
CONECT      H18    1 O4P
CONECT      H19    1 C5P
CONECT      H20    1 C6P
CONECT      H21    1 C6P
CONECT      H22    1 C02
CONECT      H23    1 C02
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C8
END   
HET    4RS             56
HETSYN     4RS 6-O-butanoyl-alpha-D-glucopyranosyl alpha-D-glucopyrano
HETSYN   2 4RS side
HETNAM     4RS trehalose mono-butyrate
FORMUL      4RS    C16 H28 O12

RESIDUE   4RT     57
CONECT      N1     3 C5   C6   C8
CONECT      C4     4 C3   C    H1   H2
CONECT      C5     3 N1   C9   C3
CONECT      C6     3 N1   C7   O1
CONECT      C7     3 C6   C2   O
CONECT      C8     4 N1   C14  C11  N2
CONECT      C10    4 N2   H3   H4   H5
CONECT      C13    4 C14  C16  C12  H6
CONECT      C15    4 C14  O3   H7   H8
CONECT      C17    4 C18  N    H9   H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  F
CONECT      C22    3 C21  CL   C23
CONECT      F      1 C21
CONECT      C19    3 C20  C18  H12
CONECT      CL     1 C22
CONECT      C23    3 C22  C18  H13
CONECT      C18    3 C17  C19  C23
CONECT      N      3 C17  C1   C
CONECT      C1     3 N    O4   C2
CONECT      O4     1 C1
CONECT      C2     3 C7   C1   C3
CONECT      O      2 C7   H14
CONECT      O1     1 C6
CONECT      C14    4 C8   C13  C15  C16
CONECT      O3     2 C15  H15
CONECT      C16    4 C13  C14  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C11    4 C8   C12  H20  H21
CONECT      N2     3 C8   C10  C9
CONECT      C9     3 C5   N2   O2
CONECT      O2     1 C9
CONECT      C3     3 C4   C5   C2
CONECT      C      4 C4   N    H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 O
CONECT      H15    1 O3
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    4RT             57
HETNAM     4RT (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(h
HETNAM   2 4RT ydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicycl
HETNAM   3 4RT o[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1
HETNAM   4 4RT ',5',7'(8'H)-trione
FORMUL      4RT    C24 H23 Cl1 F1 N3 O5

RESIDUE   4RU     22
CONECT      N1     3 C2   H1   H2
CONECT      C4     3 C13  C2   N5
CONECT      C7     3 C8   N6   C12
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 C4   C12  N14
CONECT      C2     3 N1   C4   O3
CONECT      O3     1 C2
CONECT      N5     2 C4   N6
CONECT      N6     2 C7   N5
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C13  C11
CONECT      N14    3 C13  H7   H8
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 N14
CONECT      H8     1 N14
END   
HET    4RU             22
HETNAM     4RU 4-aminocinnoline-3-carboxamide
FORMUL      4RU    C9 H8 N4 O1

RESIDUE   4RV     34
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C7   N5   H2
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C9   C18
CONECT      C10    3 C9   C11  H3
CONECT      C13    3 C15  C12  N14
CONECT      C15    3 C13  N16  C19
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H7
CONECT      N5     2 C4   C6
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C11  C18
CONECT      N14    3 C13  H10  H11
CONECT      N16    2 C15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 C8   C12  N17
CONECT      C19    3 C15  N20  O21
CONECT      N20    3 C19  H12  H13
CONECT      O21    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 N14
CONECT      H11    1 N14
CONECT      H12    1 N20
CONECT      H13    1 N20
END   
HET    4RV             34
HETNAM     4RV 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide
FORMUL      4RV    C15 H13 N5 O1

RESIDUE   4RW     25
CONECT      C7     4 C5   C3   C8   H1
CONECT      C6     3 N9   N10  S11
CONECT      C1     4 C3   C2   H2   H3
CONECT      C5     4 C7   S11  H4   H5
CONECT      C4     4 C2   C8   H6   H7
CONECT      C3     4 C7   C1   H8   H9
CONECT      C2     4 C1   C4   H10  H11
CONECT      C8     4 C7   C4   N10  H12
CONECT      N9     3 C6   H13  H14
CONECT      N10    2 C6   C8
CONECT      S11    2 C6   C5
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C8
CONECT      H13    1 N9
CONECT      H14    1 N9
END   
HET    4RW             25
HETNAM     4RW (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2
HETNAM   2 4RW -amine
FORMUL      4RW    C8 H14 N2 S1

RESIDUE   4RX     44
CONECT      C7     4 C6   C8   N10  H1
CONECT      C6     4 C7   C5   H2   H3
CONECT      C5     4 C6   C4   C20  H4
CONECT      C4     4 C5   C9   C23  N3
CONECT      C2     3 N3   N24  S1
CONECT      C15    3 C14  C16  H5
CONECT      C14    3 C15  C13  H6
CONECT      C16    3 C15  C17  H7
CONECT      C18    3 C13  C17  H8
CONECT      C13    3 C14  C18  C11
CONECT      C17    3 C16  C18  CL1
CONECT      C11    3 C13  N10  O12
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C4   C8   H11  H12
CONECT      C21    4 C20  O22  H13  H14
CONECT      C23    4 C4   O22  H15  H16
CONECT      C20    4 C5   C21  S1   H17
CONECT      N3     2 C4   C2
CONECT      N24    3 C2   H18  H19
CONECT      N10    3 C7   C11  H20
CONECT      O12    1 C11
CONECT      O22    2 C21  C23
CONECT      S1     2 C2   C20
CONECT      CL1    1 C17
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C20
CONECT      H18    1 N24
CONECT      H19    1 N24
CONECT      H20    1 N10
END   
HET    4RX             44
HETNAM     4RX N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiome
HETNAM   2 4RX thenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
FORMUL      4RX    C17 H20 Cl1 N3 O2 S1

RESIDUE   4RY     44
CONECT      C7     3 N9   N8   S6
CONECT      O2     2 C1   C3
CONECT      C1     4 O2   C10  H1   H2
CONECT      C5     4 C4   S6   H3   H4
CONECT      C4     4 C5   C3   C24  C10
CONECT      C3     4 O2   C4   H5   H6
CONECT      C19    3 C18  C20  H7
CONECT      C18    3 C19  C17  H8
CONECT      C20    3 C19  C21  H9
CONECT      C23    3 C17  C21  H10
CONECT      C17    3 C18  C23  C15
CONECT      C21    3 C20  C23  CL1
CONECT      C15    3 C17  N14  O16
CONECT      C12    4 C11  C13  H11  H12
CONECT      C11    4 C12  C10  H13  H14
CONECT      C24    4 C4   C13  H15  H16
CONECT      C13    4 C12  C24  N14  H17
CONECT      C10    4 C1   C4   C11  N9
CONECT      N9     2 C7   C10
CONECT      N8     3 C7   H18  H19
CONECT      N14    3 C15  C13  H20
CONECT      O16    1 C15
CONECT      S6     2 C7   C5
CONECT      CL1    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C23
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C13
CONECT      H18    1 N8
CONECT      H19    1 N8
CONECT      H20    1 N14
END   
HET    4RY             44
HETNAM     4RY N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(metha
HETNAM   2 4RY nooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzam
HETNAM   3 4RY ide
FORMUL      4RY    C17 H20 Cl1 N3 O2 S1

RESIDUE   4RZ     39
CONECT      O1     1 C8
CONECT      C7     4 C6   N3   C15  H1
CONECT      C6     4 C7   C5   H2   H3
CONECT      C1     3 N1   N2   S1
CONECT      N1     2 C1   C4
CONECT      C5     4 C6   C4   H4   H5
CONECT      C4     4 N1   C5   C3   H6
CONECT      C3     4 C4   C2   C15  H7
CONECT      C2     4 C3   S1   H8   H9
CONECT      N2     3 C1   H10  H11
CONECT      S1     2 C1   C2
CONECT      N3     3 C7   C8   H12
CONECT      C8     3 O1   N3   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  CL1  C12
CONECT      CL1    1 C11
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C9   C13  H16
CONECT      C15    4 C7   C3   H17  H18
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N3
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
END   
HET    4RZ             39
HETNAM     4RZ N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-
HETNAM   2 4RZ benzothiazin-6-yl]-3-chlorobenzamide
FORMUL      4RZ    C15 H18 Cl1 N3 O1 S1

RESIDUE   4S0    172
CONECT      OBC    2 CBD  CN1
CONECT      CBD    4 OBC  CBE HBD1 HBD2
CONECT      CN1    4 OBC  CL1 HZN1 HZN2
CONECT      CL1    3 CN1  CM1  NK1
CONECT      CM1    3 CL1  NI1  HZM
CONECT      NK1    2 CL1  NJ1
CONECT      NJ1    2 NK1  NI1
CONECT      NI1    3 CM1  NJ1  CB1
CONECT      CB1    4 NI1  CA1  OC1  HZB
CONECT      CA1    4 CB1  OH1  CZ1  HZA
CONECT      OH1    2 CA1  HZH
CONECT      CZ1    4 CA1  OG1  CY1  HYZ
CONECT      OG1    2 CZ1  HZG
CONECT      OC1    2 CB1  CD1
CONECT      CD1    4 OC1  CE1  CY1  HZZ
CONECT      CE1    4 CD1  OF1 HZE1 HZE2
CONECT      OF1    2 CE1  HZF
CONECT      CY1    4 CZ1  CD1  OS1  HYY
CONECT      OS1    2 CY1  CR1
CONECT      CR1    4 OS1  OM1  CQ1  HYR
CONECT      OM1    2 CR1  CN2
CONECT      CN2    4 OM1  CT1  CO1  HYN
CONECT      CT1    4 CN2  OU1 HYT1 HYT2
CONECT      OU1    2 CT1  HYU
CONECT      CO1    4 CN2  OV1  CP1  HYO
CONECT      OV1    2 CO1  HYV
CONECT      CP1    4 CO1  OW1  CQ1  HYP
CONECT      OW1    2 CP1  HYW
CONECT      CQ1    4 CR1  CP1  OX1  HYQ
CONECT      OX1    2 CQ1  HYX
CONECT      CBE    4 CBD  CBH  NBF  CBG
CONECT      CBH    4 CBE  OBJ HBH1 HBH2
CONECT      OBJ    2 CBH  CDN
CONECT      CDN    4 OBJ  CDL HDN1 HDN2
CONECT      CDL    3 CDN  CDM  NDK
CONECT      CDM    3 CDL  NDI  HDM
CONECT      NDK    2 CDL  NDJ
CONECT      NDJ    2 NDK  NDI
CONECT      NDI    3 CDM  NDJ  CDB
CONECT      CDB    4 NDI  CDA  ODC  HDB
CONECT      CDA    4 CDB  ODH  CCZ  HDA
CONECT      ODH    2 CDA  HDH
CONECT      CCZ    4 CDA  ODG  CCY  HCZ
CONECT      ODG    2 CCZ  HDG
CONECT      ODC    2 CDB  CDD
CONECT      CDD    4 ODC  CDE  CCY  HDD
CONECT      CDE    4 CDD  ODF HDE1 HDE2
CONECT      ODF    2 CDE  HDF
CONECT      CCY    4 CCZ  CDD  OCS  HCY
CONECT      OCS    2 CCY  CCR
CONECT      CCR    4 OCS  OCM  CCQ  HCR
CONECT      OCM    2 CCR  CCN
CONECT      CCN    4 OCM  CCT  CCO  HCN
CONECT      CCT    4 CCN  OCU HCT1 HCT2
CONECT      OCU    2 CCT  HCU
CONECT      CCO    4 CCN  OCV  CCP  HCO
CONECT      OCV    2 CCO  HCV
CONECT      CCP    4 CCO  OCW  CCQ  HCP
CONECT      OCW    2 CCP  HCW
CONECT      CCQ    4 CCR  CCP  OCX  HCQ
CONECT      OCX    2 CCQ  HCX
CONECT      NBF    3 CBE HBF1 HBF2
CONECT      CBG    4 CBE  OBI HBG1 HBG2
CONECT      OBI    2 CBG  CCL
CONECT      CCL    4 OBI  CCJ HCL1 HCL2
CONECT      CCJ    3 CCL  CCK  NCI
CONECT      CCK    3 CCJ  NCG  HCK
CONECT      NCI    2 CCJ  NCH
CONECT      NCH    2 NCI  NCG
CONECT      NCG    3 CCK  NCH  CBZ
CONECT      CBZ    4 NCG  CBY  OCA  HBZ
CONECT      CBY    4 CBZ  OCF  CBX  HBY
CONECT      OCF    2 CBY  HCF
CONECT      CBX    4 CBY  OCE  CBW  HBX
CONECT      OCE    2 CBX  HCE
CONECT      OCA    2 CBZ  CCB
CONECT      CCB    4 OCA  CCC  CBW  HCB
CONECT      CCC    4 CCB  OCD HCC1 HCC2
CONECT      OCD    2 CCC  HCD
CONECT      CBW    4 CBX  CCB  OBQ  HBW
CONECT      OBQ    2 CBW  CBP
CONECT      CBP    4 OBQ  OBK  CBO  HBP
CONECT      OBK    2 CBP  CBL
CONECT      CBL    4 OBK  CBR  CBM  HBL
CONECT      CBR    4 CBL  OBS HBR1 HBR2
CONECT      OBS    2 CBR  HBS
CONECT      CBM    4 CBL  OBT  CBN  HBM
CONECT      OBT    2 CBM  HBT
CONECT      CBN    4 CBM  OBU  CBO  HBN
CONECT      OBU    2 CBN  HBU
CONECT      CBO    4 CBP  CBN  OBV  HBO
CONECT      OBV    2 CBO  HBV
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBF1    1 NBF
CONECT     HBF2    1 NBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HDN1    1 CDN
CONECT     HDN2    1 CDN
CONECT      HDM    1 CDM
CONECT      HDB    1 CDB
CONECT      HDA    1 CDA
CONECT      HDH    1 ODH
CONECT      HCZ    1 CCZ
CONECT      HDG    1 ODG
CONECT      HCY    1 CCY
CONECT      HDD    1 CDD
CONECT     HDE1    1 CDE
CONECT     HDE2    1 CDE
CONECT      HDF    1 ODF
CONECT      HCR    1 CCR
CONECT      HCQ    1 CCQ
CONECT      HCN    1 CCN
CONECT     HCT1    1 CCT
CONECT     HCT2    1 CCT
CONECT      HCO    1 CCO
CONECT      HCU    1 OCU
CONECT      HCV    1 OCV
CONECT      HCP    1 CCP
CONECT      HCW    1 OCW
CONECT      HCX    1 OCX
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT      HCK    1 CCK
CONECT      HBZ    1 CBZ
CONECT      HBY    1 CBY
CONECT      HCF    1 OCF
CONECT      HBX    1 CBX
CONECT      HCE    1 OCE
CONECT      HBW    1 CBW
CONECT      HCB    1 CCB
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT      HCD    1 OCD
CONECT      HBP    1 CBP
CONECT      HBO    1 CBO
CONECT      HBL    1 CBL
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT      HBM    1 CBM
CONECT      HBS    1 OBS
CONECT      HBT    1 OBT
CONECT      HBN    1 CBN
CONECT      HBU    1 OBU
CONECT     HZN1    1 CN1
CONECT     HZN2    1 CN1
CONECT      HZM    1 CM1
CONECT      HZB    1 CB1
CONECT      HZA    1 CA1
CONECT      HZH    1 OH1
CONECT      HYZ    1 CZ1
CONECT      HZG    1 OG1
CONECT      HYY    1 CY1
CONECT      HZZ    1 CD1
CONECT     HZE1    1 CE1
CONECT     HZE2    1 CE1
CONECT      HZF    1 OF1
CONECT      HYR    1 CR1
CONECT      HYQ    1 CQ1
CONECT      HYN    1 CN2
CONECT     HYT1    1 CT1
CONECT     HYT2    1 CT1
CONECT      HYO    1 CO1
CONECT      HYU    1 OU1
CONECT      HYV    1 OV1
CONECT      HYP    1 CP1
CONECT      HYW    1 OW1
CONECT      HYX    1 OX1
CONECT      HBV    1 OBV
END   
HET    4S0            172
HETNAM     4S0 DENDRON D2-1
FORMUL      4S0    C49 H80 N10 O33

RESIDUE   4S1     54
CONECT      C01    3 N02  C06  N07
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N08
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  H1
CONECT      C06    3 C01  C05  C09
CONECT      N07    3 C01  C10  H2
CONECT      N08    3 C03  C19  H3
CONECT      C09    3 C06  S22  N25
CONECT      C10    4 N07  C11  C14  H4
CONECT      C11    4 C10  C12  O15  H5
CONECT      C12    4 C11  C13  O16  H6
CONECT      C13    4 C12  C14  C17  H7
CONECT      C14    4 C10  C13  H8   H9
CONECT      O15    2 C11  H10
CONECT      O16    2 C12  H11
CONECT      C17    4 C13  O18  H12  H13
CONECT      O18    2 C17  H14
CONECT      C19    4 N08  C20  H15  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      S22    2 C09  C23
CONECT      C23    3 S22  C24  C26
CONECT      C24    3 C23  N25  C29
CONECT      N25    2 C09  C24
CONECT      C26    3 C23  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C24  C28  H25
CONECT      H1     1 C05
CONECT      H2     1 N07
CONECT      H3     1 N08
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 O15
CONECT      H11    1 O16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 O18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
END   
HET    4S1             54
HETNAM     4S1 (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylam
HETNAM   2 4S1 ino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane
HETNAM   3 4S1 -1,2-diol
FORMUL      4S1    C20 H25 N5 O3 S1

RESIDUE   4S2     53
CONECT      C01    3 N02  C06  N07
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N08
CONECT      N04    3 C03  C05  H1
CONECT      C05    3 N04  C06  O09
CONECT      C06    3 C01  C05  C10
CONECT      N07    3 C01  C11  H2
CONECT      N08    3 C03  C20  H3
CONECT      O09    1 C05
CONECT      C10    3 C06  S23  N26
CONECT      C11    4 N07  C12  C15  H4
CONECT      C12    4 C11  C13  O16  H5
CONECT      C13    4 C12  C14  O17  H6
CONECT      C14    4 C13  C15  C18  H7
CONECT      C15    4 C11  C14  H8   H9
CONECT      O16    2 C12  H10
CONECT      O17    2 C13  H11
CONECT      C18    4 C14  O19  H12  H13
CONECT      O19    2 C18  H14
CONECT      C20    4 N08  C21  C22  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C20  C21  H18  H19
CONECT      S23    2 C10  C24
CONECT      C24    3 S23  C25  C27
CONECT      C25    3 C24  N26  C30
CONECT      N26    2 C10  C25
CONECT      C27    3 C24  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C25  C29  H23
CONECT      H1     1 N04
CONECT      H3     1 N08
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 O16
CONECT      H11    1 O17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 O19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H2     1 N07
END   
HET    4S2             53
HETNAM     4S2 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,
HETNAM   2 4S2 2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]am
HETNAM   3 4S2 ino}pyrimidin-4(3H)-one
FORMUL      4S2    C20 H23 N5 O4 S1

RESIDUE   4S3     53
CONECT      C01    3 N02  C06  N07
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N08
CONECT      N04    3 C03  C05  H1
CONECT      C05    3 N04  C06  O09
CONECT      C06    3 C01  C05  C10
CONECT      N07    3 C01  C11  H2
CONECT      N08    3 C03  C17  C21
CONECT      O09    1 C05
CONECT      C10    3 C06  S22  N25
CONECT      C11    4 N07  C12  C16  H3
CONECT      C12    4 C11  N13  H4   H5
CONECT      N13    3 C12  C14  H6
CONECT      C14    4 N13  C15  H8   H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C11  C15  H12  H13
CONECT      C17    4 N08  C18  H14  H15
CONECT      C18    4 C17  O19  H16  H17
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H18  H19
CONECT      C21    4 N08  C20  H20  H21
CONECT      S22    2 C10  C23
CONECT      C23    3 S22  C24  C26
CONECT      C24    3 C23  N25  C29
CONECT      N25    2 C10  C24
CONECT      C26    3 C23  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C24  C28  H25
CONECT      H1     1 N04
CONECT      H2     1 N07
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 N13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
END   
HET    4S3             53
HETNAM     4S3 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-pi
HETNAM   2 4S3 peridin-3-ylamino]pyrimidin-4(3H)-one
FORMUL      4S3    C20 H24 N6 O2 S1

RESIDUE   4S4     34
CONECT      C2     3 C17  O1   N3
CONECT      C4     3 C5   N3   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H3
CONECT      C17    3 C2   C18  N23
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C21  BR1
CONECT      C21    3 C19  BR2  N23
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H5
CONECT      C9     3 C4   C8   H6
CONECT      C10    3 C7   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H7
CONECT      C13    4 N12  C14  H8   H9
CONECT      C14    3 C13  O15  O16
CONECT      O15    2 C14  H10
CONECT      O16    1 C14
CONECT      BR1    1 C19
CONECT      BR2    1 C21
CONECT      N23    3 C17  C21  H11
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C18
CONECT      H5     1 N3
CONECT      H6     1 C9
CONECT      H7     1 N12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 O15
CONECT      H11    1 N23
END   
HET    4S4             34
HETNAM     4S4 N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzo
HETNAM   2 4S4 yl)glycine
FORMUL      4S4    C14 H11 Br2 N3 O4

RESIDUE   4S7     73
CONECT      C2     4 C3   C1   H1   H2
CONECT      C9     4 C10  C8   H3   H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C4     4 C5   O3   H7   H8
CONECT      C3     4 C2   N1   H9   H10
CONECT      C8     4 C9   C7   H11  H12
CONECT      C7     4 C8   C6   H13  H14
CONECT      C6     4 C7   C5   H15  H16
CONECT      C5     4 C4   C6   H17  H18
CONECT      P1     4 C1   O2   O3   O1
CONECT      C1     4 C2   P1   H19  H20
CONECT      O2     1 P1
CONECT      O3     2 C4   P1
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   H22
CONECT      C11    4 C10  C12  H23  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    4 C14  C16  H31  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    4 C16  C18  H35  H36
CONECT      C18    4 C17  C19  H37  H38
CONECT      C19    4 C18  C20  H39  H40
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    4 C20  H43  H44  H45
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H22    1 N3
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H36    1 C17
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H43    1 C21
CONECT      H44    1 C21
CONECT      H45    1 C21
CONECT      O1     2 P1   H21
xxCONECT      H21    1 O1
END   
HET    4S7             73
HETSYN     4S7 octadecyl hydrogen (R)-(3-azidopropyl)phosphonate
HETNAM     4S7 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza
HETNAM   2 4S7 -1,2-dien-2-ium
FORMUL      4S7    C21 H45 N3 O3 P1 1+

RESIDUE   4S8     44
CONECT      P2A    3 O3A  O4A  O6A
CONECT      O3A    2 P2A  H1
CONECT      O4A    2 P2A  H2
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  H3   H4
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP  H5   H6   H7
CONECT      CEP    4 CBP  H8   H9   H10
CONECT      CAP    4 CBP  OAP  C9P  H11
CONECT      OAP    2 CAP  H12
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H13
CONECT      C7P    4 N8P  C6P  H14  H15
CONECT      C6P    4 C7P  C5P  H16  H17
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H18
CONECT      C3P    4 N4P  C2P  H19  H20
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  H23
xxCONECT      H1     1 O3A
xxCONECT      H2     1 O4A
CONECT      H3     1 CCP
CONECT      H4     1 CCP
CONECT      H5     1 CDP
CONECT      H6     1 CDP
CONECT      H7     1 CDP
CONECT      H8     1 CEP
CONECT      H9     1 CEP
CONECT      H10    1 CEP
CONECT      H11    1 CAP
CONECT      H12    1 OAP
CONECT      H13    1 N8P
CONECT      H14    1 C7P
CONECT      H15    1 C7P
CONECT      H16    1 C6P
CONECT      H17    1 C6P
CONECT      H18    1 N4P
CONECT      H19    1 C3P
CONECT      H20    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H23    1 S1P
END   
HET    4S8             44
HETNAM     4S8 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-d
HETNAM   2 4S8 imethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide
FORMUL      4S8    C11 H23 N2 O6 P1 S1

RESIDUE   4S9     37
CONECT      C4     3 C5   C12  C3
CONECT      C5     4 C4   C11  N1   H1
CONECT      C6     3 N1   O1   O2
CONECT      C11    3 C5   N2   O3
CONECT      C7     4 C8   C9   C10  O1
CONECT      C8     4 C7   H2   H3   H4
CONECT      C9     4 C7   H5   H6   H7
CONECT      C10    4 C7   H8   H9   H10
CONECT      C12    3 C4   C13  H11
CONECT      C13    3 C12  C1   H12
CONECT      N1     3 C5   C6   H13
CONECT      N2     3 C11  O4   H14
CONECT      C3     3 C4   C2   H15
CONECT      BR1    1 C1
CONECT      C1     3 C13  BR1  C2
CONECT      C2     3 C3   C1   H16
CONECT      O1     2 C6   C7
CONECT      O2     1 C6
CONECT      O3     1 C11
CONECT      O4     2 N2   H17
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 N1
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 O4
END   
HET    4S9             37
HETNAM     4S9 tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-o
HETNAM   2 4S9 xoethyl]carbamate
FORMUL      4S9    C13 H17 Br1 N2 O4

RESIDUE   4SA     47
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  H2   H3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C11    4 C10  N1   C17  H7
CONECT      C7     3 C8   C1   C19
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   C18
CONECT      C12    3 N1   O1   O2
CONECT      C13    4 C14  O1   C15  C16
CONECT      N1     3 C11  C12  H10
CONECT      N2     3 C17  O4   H11
CONECT      C3     3 C4   C2   H12
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 C3   C1   H13
CONECT      O1     2 C12  C13
CONECT      C15    4 C13  H14  H15  H16
CONECT      C16    4 C13  H17  H18  H19
CONECT      O2     1 C12
CONECT      C17    3 C11  N2   O3
CONECT      O3     1 C17
CONECT      O4     2 N2   H20
CONECT      C18    3 C10  C19  H21
CONECT      C19    3 C7   C18  H22
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 O4
CONECT      H21    1 C18
CONECT      H22    1 C19
END   
HET    4SA             47
HETNAM     4SA tert-butyl [(1S)-1-(biphenyl-4-yl)-2-(hydroxyamino)-2-o
HETNAM   2 4SA xoethyl]carbamate
FORMUL      4SA    C19 H22 N2 O4

RESIDUE   4SB     41
CONECT      C      4 N    C16  H    HA
CONECT      N      3 C    HN   HNA
CONECT      O      2 C08  HO
CONECT      BR     1 C09
CONECT      C01    3 C02  C06  C10
CONECT      N01    2 C02  N02
CONECT      O01    1 C03
CONECT      C02    3 C01  N01  H02
CONECT      N02    3 N01  C03 HN02
CONECT      C03    3 O01  N02  C04
CONECT      C04    4 C03  C05  C16  H04
CONECT      C05    3 C04  C11  C15
CONECT      C06    3 C01  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 O    C07  C09
CONECT      C09    3 BR   C08  C10
CONECT      C10    3 C01  C09  H10
CONECT      C11    3 C05  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C05  C14  H15
CONECT      C16    4 C    C04  H16 H16A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H02    1 C02
CONECT     HN02    1 N02
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    4SB             41
HETNAM     4SB (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid
HETNAM   2 4SB ene]-2-phenylbutanehydrazide
FORMUL      4SB    C17 H18 Br1 N3 O2

RESIDUE   4SC     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 S4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H61
CONECT      C5M    4 C5   H71  H72  H73
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H61    1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4SC             37
HETNAM     4SC 2'-deoxy-5-methyl-4'-thiocytidine 5'-(dihydrogen phosph
HETNAM   2 4SC ate)
FORMUL      4SC    C10 H16 N3 O6 P1 S1

RESIDUE   4SD     14
CONECT      C1     4 C2   C4   O1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C5     2 C4   N2
CONECT      C4     4 C1   C5   H4   H5
CONECT      C3     2 C2   N1
CONECT      N2     1 C5
CONECT      O1     2 C1   H6
CONECT      N1     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 O1
END   
HET    4SD             14
HETNAM     4SD 3-hydroxypentanedinitrile
FORMUL      4SD    C5 H6 N2 O1

RESIDUE   4SF     29
CONECT      C1     4 C2   C11  N    H2
CONECT      O6     1 C5
CONECT      C5     3 O6   O7   C3
CONECT      O7     2 C5   H7
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H8   H9   H10
CONECT      C2     3 C1   C3   H11
CONECT      C11    4 C1   C12  C13  H12
CONECT      C12    4 C11  H13  H14  H15
CONECT      C13    4 C11  H16  H17  H18
CONECT      N      3 C1   CN   H1
CONECT      CN     4 N    H19  H20  H21
CONECT      H2     1 C1
CONECT      H7     1 O7
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C2
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 CN
CONECT      H20    1 CN
CONECT      H21    1 CN
CONECT      H1     1 N
END   
HET    4SF             29
HETNAM     4SF (2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
FORMUL      4SF    C9 H17 N1 O2

RESIDUE   4SG     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   C5   H4
CONECT      S4     2 C4   HS4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HS4    1 S4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    4SG             24
HETNAM     4SG 4-thio-alpha-D-glucopyranose
FORMUL      4SG    C6 H12 O5 S1

RESIDUE   4SH     56
CONECT      C8     3 O2   C9   N3
CONECT      O2     1 C8
CONECT      C9     4 C8   N4   H9   H9A
CONECT      N4     3 C9   C14  C17
CONECT      O3     2 C15  C16
CONECT      C14    4 N4   C15  H14 H14A
CONECT      C17    4 N4   C16  H17 H17A
CONECT      C15    4 O3   C14  H15 H15A
CONECT      C16    4 O3   C17  H16 H16A
CONECT      C1     3 C2   C5   C7
CONECT      O1     1 C2
CONECT      S1     2 C6   C7
CONECT      C2     3 C1   O1   N2
CONECT      N3     3 C8   C7   HN3
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 S1   C5   C13
CONECT      C7     3 C1   S1   N3
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C6   C12  H13 H13A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     3 C3   C22  C18
CONECT      C22    3 C4   C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C4   C19  H18
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    4SH             56
HETNAM     4SH N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrah
HETNAM   2 4SH ydro-1-benzothiophene-3-carboxamide
FORMUL      4SH    C22 H27 N3 O3 S1

RESIDUE   4SI     52
CONECT      C14    3 C13  C15  C28
CONECT      C11    2 C10  C12
CONECT      C10    3 C11  C03  C08
CONECT      C12    2 C11  C13
CONECT      C13    4 C14  C12  C30  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    3 C10  C02  N04
CONECT      C05    3 N04  N06  N07
CONECT      C08    3 C10  N07  N09
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  N22  O23
CONECT      C24    3 C20  C25  H10
CONECT      C25    3 C17  C24  H11
CONECT      C26    3 C16  C27  H12
CONECT      C27    3 C26  C28  H13
CONECT      C28    3 C14  C27 CL29
CONECT      C30    4 C13  H14  H15  H16
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  H17  H18
CONECT      N07    2 C05  C08
CONECT      N09    3 C08  H19  H20
CONECT      N22    3 C21  H21  H22
CONECT      O23    1 C21
CONECT     CL29    1 C28
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 N06
CONECT      H18    1 N06
CONECT      H19    1 N09
CONECT      H20    1 N09
CONECT      H21    1 N22
CONECT      H22    1 N22
END   
HET    4SI             52
HETNAM     4SI 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl
HETNAM   2 4SI )but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
FORMUL      4SI    C23 H22 Cl1 N5 O1

RESIDUE   4SJ     32
CONECT      CD1    3 CG   CE1  H1
CONECT      CG     3 CD1  CD2  CB
CONECT      CD2    3 CG   CE2  H3
CONECT      CB     4 CG   CA   CB1  CB2
CONECT      CA     4 CB   C    N    H5
CONECT      C      3 CA   O    OXT
CONECT      CE1    3 CD1  CZ   H6
CONECT      O      1 C
CONECT      N      3 CA   CN   H32
CONECT      CN     4 N    H34  H35  H36
CONECT      CB1    4 CB   H37  H38  H39
CONECT      CB2    4 CB   H40  H41  H42
CONECT      CZ     3 CE1  CE2  H43
CONECT      CE2    3 CD2  CZ   H44
CONECT      H1     1 CD1
CONECT      H3     1 CD2
CONECT      H5     1 CA
CONECT      H6     1 CE1
CONECT      H32    1 N
CONECT      H34    1 CN
CONECT      H35    1 CN
CONECT      H36    1 CN
CONECT      H37    1 CB1
CONECT      H38    1 CB1
CONECT      H39    1 CB1
CONECT      H40    1 CB2
CONECT      H41    1 CB2
CONECT      H42    1 CB2
CONECT      H43    1 CZ
CONECT      H44    1 CE2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    4SJ             32
HETNAM     4SJ N,beta,beta-trimethyl-L-phenylalanine
FORMUL      4SJ    C12 H17 N1 O2

RESIDUE   4SL     77
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H3
CONECT      C7     4 C5   C8   C15  C16
CONECT      C8     4 C7   C9   N17  H5
CONECT      C9     3 C8   O19  N10
CONECT      C3     3 C4   C2   H6
CONECT      O19    1 C9
CONECT      N17    3 C8   C18  H32
CONECT      C18    4 N17  H34  H35  H36
CONECT      C15    4 C7   H37  H38  H39
CONECT      C16    4 C7   H40  H41  H42
CONECT      C2     3 C3   C1   H43
CONECT      C1     3 C6   C2   H44
CONECT      N10    3 C9   C11  H31
CONECT      C11    4 N10  C20  C12  H4
CONECT      C20    4 C11  C22  C23  C21
CONECT      C22    4 C20  H22  H23  H24
CONECT      C23    4 C20  H25  H26  H27
CONECT      C21    4 C20  H28  H29  H30
CONECT      C12    3 C11  O24  N13
CONECT      O24    1 C12
CONECT      C14    4 C26  C32  N13  H2
CONECT      O30    1 C29
CONECT      C29    3 O30  O31  C27
CONECT      O31    2 C29  H7
CONECT      C27    3 C29  C28  C26
CONECT      C28    4 C27  H8   H9   H10
CONECT      C26    3 C14  C27  H11
CONECT      C32    4 C14  C34  C33  H12
CONECT      C34    4 C32  H13  H14  H15
CONECT      C33    4 C32  H16  H17  H18
CONECT      N13    3 C12  C14  C25
CONECT      C25    4 N13  H19  H20  H21
CONECT      H1     1 C4
CONECT      H3     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H32    1 N17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C15
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C16
CONECT      H41    1 C16
CONECT      H42    1 C16
CONECT      H43    1 C2
CONECT      H44    1 C1
CONECT      H31    1 N10
CONECT      H4     1 C11
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H2     1 C14
CONECT      H7     1 O31
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C26
CONECT      H12    1 C32
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    4SL             77
HETNAM     4SL N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carbo
HETNAM   2 4SL xy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
FORMUL      4SL    C27 H43 N3 O4

RESIDUE   4SM      5
CONECT      S1     1 MO1
CONECT      MO1    4 S1   S2   S3   S4
CONECT      S2     1 MO1
CONECT      S3     1 MO1
CONECT      S4     1 MO1
END   
HET    4SM              5
HETNAM     4SM TETRATHIOMOLYBDATE
FORMUL      4SM    Mo1 S4 2-

RESIDUE   4SN     69
CONECT      C1     4 C2   O5   SAL  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      C6     4 C5   O6   H5   H6
CONECT      O2     2 C2   CBJ
CONECT      CBK    4 CBJ  H7   H8   H9
CONECT      CBJ    3 O2   CBK  OBL
CONECT      OBL    1 CBJ
CONECT      O3     2 C3   CBC
CONECT      CBC    3 O3   OBH  CBD
CONECT      OBH    1 CBC
CONECT      CBD    4 CBC  H10  H11  H12
CONECT      O4     2 C4   CAZ
CONECT      CAZ    3 O4   OBF  CBB
CONECT      OBF    1 CAZ
CONECT      CBB    4 CAZ  H13  H14  H15
CONECT      C5     4 C4   C6   O5   H16
CONECT      O6     2 C6   CAY
CONECT      CAY    3 O6   OBE  CBA
CONECT      OBE    1 CAY
CONECT      CBA    4 CAY  H17  H18  H19
CONECT      O5     2 C1   C5
CONECT      SAL    4 C1   OAM  OAN  NAK
CONECT      OAM    1 SAL
CONECT      OAN    1 SAL
CONECT      NAK    3 SAL  CAJ  H20
CONECT      CAJ    4 NAK  CAI  H21  H22
CONECT      CAI    4 CAJ  CAH  H23  H24
CONECT      CAH    4 CAI  CAG  H25  H26
CONECT      CAG    4 CAH  CAF  H27  H28
CONECT      CAF    4 CAG  OAA  H29  H30
CONECT      OAA    2 CAF  SAB
CONECT      SAB    4 OAA  OAC  OAD  NAE
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      NAE    3 SAB  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 CBK
CONECT      H8     1 CBK
CONECT      H9     1 CBK
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CBB
CONECT      H16    1 C5
CONECT      H17    1 CBA
CONECT      H18    1 CBA
CONECT      H19    1 CBA
CONECT      H20    1 NAK
CONECT      H21    1 CAJ
CONECT      H22    1 CAJ
CONECT      H23    1 CAI
CONECT      H24    1 CAI
CONECT      H25    1 CAH
CONECT      H26    1 CAH
CONECT      H27    1 CAG
CONECT      H28    1 CAG
CONECT      H29    1 CAF
CONECT      H30    1 CAF
CONECT      H31    1 NAE
CONECT      H32    1 NAE
END   
HET    4SN             69
HETNAM     4SN (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoy
HETNAM   2 4SN loxy)pentyl]sulfamoyl}-L-altritol
FORMUL      4SN    C19 H32 N2 O14 S2

RESIDUE   4SO     20
CONECT      OAA    1 SAF
CONECT      OAB    1 CAH
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  SAF  CAK
CONECT      SAF    4 OAA  CAE  NAG  OAL
CONECT      NAG    3 SAF HNAG HNAA
CONECT      CAH    3 OAB  CAI  OAM
CONECT      CAI    3 CAC  CAH  CAJ
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAE  CAJ  HAK
CONECT      OAL    1 SAF
CONECT      OAM    2 CAH HOAM
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HOAM    1 OAM
END   
HET    4SO             20
HETNAM     4SO 4-sulfamoylbenzoic acid
FORMUL      4SO    C7 H7 N1 O4 S1

RESIDUE   4SP     50
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N26    3 S23 H261 H262
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      S23    4 C20  N26  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    4SP             50
HETNAM     4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
FORMUL      4SP    C18 H22 N6 O3 S1

RESIDUE   4SQ     34
CONECT      C4     3 O42  O41  CA4
CONECT      N1     3 CA1  H1   H2
CONECT      N2     3 CA2  C1   H4
CONECT      C3     3 N4   O3   CA3
CONECT      O42    2 C4   H5
CONECT      O41    1 C4
CONECT      CA4    4 C4   N4   H6   H7
CONECT      N4     3 C3   CA4  H8
CONECT      O3     1 C3
CONECT      CA3    4 C3   CN3  H9   H10
CONECT      CN3    4 CA3  P    H11  H12
CONECT      P      4 CN3  OP1  OP2  CA2
CONECT      OP1    1 P
CONECT      OP2    2 P    H13
CONECT      CA2    4 N2   P    H14  H15
CONECT      C1     3 N2   O1   CA1
CONECT      O1     1 C1
CONECT      CA1    4 N1   C1   H16  H17
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 N2
CONECT      H5     1 O42
CONECT      H6     1 CA4
CONECT      H7     1 CA4
CONECT      H8     1 N4
CONECT      H9     1 CA3
CONECT      H10    1 CA3
CONECT      H11    1 CN3
CONECT      H12    1 CN3
xxCONECT      H13    1 OP2
CONECT      H14    1 CA2
CONECT      H15    1 CA2
CONECT      H16    1 CA1
CONECT      H17    1 CA1
END   
HET    4SQ             34
HETNAM     4SQ tetraglycine phosphinate
FORMUL      4SQ    C8 H16 N3 O6 P1

RESIDUE   4SR     41
CONECT      O15    1 C14
CONECT      C14    3 O15  C16  N13
CONECT      C16    4 C14  C11 H161 H162
CONECT      C11    4 C16  C12  C10  H11
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C14  C12  H13
CONECT      C10    3 C11  C17  C9
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C1   H18
CONECT      C1     3 C18  O19  C2
CONECT      O19    2 C1   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C2     3 C1   C9   O3
CONECT      C9     3 C10  C2   H9
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    4SR             41
HETSYN     4SR (S)-ROLIPRAM
HETNAM     4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2
HETNAM   2 4SR -ONE
FORMUL      4SR    C16 H21 N1 O3

RESIDUE   4SS     66
CONECT      C2     3 C3   CL1  C10
CONECT      C3     3 C2   C5   H1
CONECT      C44    3 C45  C51  N14
CONECT      C45    3 C44  C46  O57
CONECT      C46    3 C45  C48  H2
CONECT      C48    3 C46  C49  C53
CONECT      C49    3 C48  C51  H3
CONECT      C51    3 C44  C49  H4
CONECT      C53    4 C48  H5   H6   H7
CONECT      C58    4 O57  C61  H8   H9
CONECT      C12    4 C20  C7   N14  H10
CONECT      C15    3 C16  N14  O43
CONECT      C16    4 C15  C19  H11  H12
CONECT      C19    3 C16  C20  C25
CONECT      C20    3 C12  C19  C21
CONECT      C21    3 C20  C23  H13
CONECT      C23    3 C21  C24  O35
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C19  C24  H14
CONECT      C28    4 O27  C31  H15  H16
CONECT      CL1    1 C2
CONECT      C5     3 C3   C7   H17
CONECT      C7     3 C12  C5   C8
CONECT      C8     3 C7   C10  H18
CONECT      C10    3 C2   C8   H19
CONECT      N14    3 C44  C12  C15
CONECT      O27    2 C24  C28
CONECT      C31    4 C28  H20  H21  H22
CONECT      O35    2 C23  C36
CONECT      C36    4 O35  C39  H23  H24
CONECT      C39    4 C36  H25  H26  H27
CONECT      O43    1 C15
CONECT      O57    2 C45  C58
CONECT      C61    3 C58  N62  N66
CONECT      N62    3 C61  N63  H28
CONECT      N63    2 N62  N65
CONECT      N65    2 N63  N66
CONECT      N66    2 C61  N65
CONECT      H1     1 C3
CONECT      H2     1 C46
CONECT      H3     1 C49
CONECT      H4     1 C51
CONECT      H5     1 C53
CONECT      H6     1 C53
CONECT      H7     1 C53
CONECT      H8     1 C58
CONECT      H9     1 C58
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C21
CONECT      H14    1 C25
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C5
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H28    1 N62
END   
HET    4SS             66
HETNAM     4SS (S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-
HETNAM   2 4SS (4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(
HETNAM   3 4SS 4H)-one
FORMUL      4SS    C28 H28 Cl1 N5 O4

RESIDUE   4ST     65
CONECT      CAB    4 OAQ HAB1 HAB2 HAB3
CONECT      OAQ    2 CAB  CBF
CONECT      CBF    4 OAQ  CBD  CBI  HBF
CONECT      CBD    4 CBF  NAO  CAN  HBD
CONECT      NAO    3 CBD  CAA  HNO
CONECT      CAA    4 NAO HAA1 HAA2 HAA3
CONECT      CAN    4 CBD  CBE HAN1 HAN2
CONECT      CBE    4 CAN  OAR  NBG  HBE
CONECT      OAR    2 CBE  CBI
CONECT      CBI    4 CBF  OAR  CAC  NBH
CONECT      CAC    4 CBI HAC1 HAC2 HAC3
CONECT      NBH    3 CBI  CAY  CBC
CONECT      CAY    3 NBH  CAH  CAX
CONECT      CAH    3 CAY  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAX  HAG
CONECT      CAX    3 CAY  CAG  CBA
CONECT      CBA    3 CAX  CBC  CAU
CONECT      CBC    3 NBH  CBA  CBB
CONECT      CBB    3 CBC  NBG  CAZ
CONECT      NBG    3 CBE  CBB  CAV
CONECT      CAV    3 NBG  CAL  CAT
CONECT      CAL    4 CAV  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAT HAK1 HAK2
CONECT      CAT    3 CAV  CAK  CAZ
CONECT      CAZ    3 CBB  CAT  CAW
CONECT      CAW    3 CAZ  CAU  CAS
CONECT      CAU    3 CBA  CAW  CAM
CONECT      CAM    4 CAU  NAP HAM1 HAM2
CONECT      NAP    3 CAM  CAS  HAP
CONECT      CAS    3 CAW  NAP  OAD
CONECT      OAD    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBF    1 CBF
CONECT      HBD    1 CBD
CONECT      HNO    1 NAO
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HBE    1 CBE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAP    1 NAP
END   
HET    4ST             65
HETSYN     4ST AFN941
HETNAM     4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE
FORMUL      4ST    C28 H30 N4 O3

RESIDUE   4SU     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   S4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      S4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4SU             34
HETNAM     4SU 4-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      4SU    C9 H13 N2 O8 P1 S1

RESIDUE   4SV     16
CONECT      O2     1 C6
CONECT      C6     3 O2   O1   C5
CONECT      O1     2 C6   H1
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C5   N1   C2
CONECT      N1     3 C1  H11N H12N
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C3   C2
CONECT      C2     3 C1   N2   H2
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    4SV             16
HETNAM     4SV 3-AMINOPYRIDINE-4-CARBOXYLIC ACID
FORMUL      4SV    C6 H6 N2 O2

RESIDUE   4SW     34
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  C03  N13 H021
CONECT      C03    4 C02  O04 H031 H032
CONECT      C05    4 C06  C07  O04 H051
CONECT      C06    4 C05 H063 H061 H062
CONECT      C07    4 C05  O08 H072 H071
CONECT      C09    4 C10  O08 H092 H091
CONECT      C10    4 C09  O11 H101 H102
CONECT      C12    4 O11 H122 H123 H121
CONECT      N13    3 C02 H132  H1
CONECT      O04    2 C03  C05
CONECT      O08    2 C07  C09
CONECT      O11    2 C10  C12
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H051    1 C05
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H132    1 N13
CONECT      H1     1 N13
END   
HET    4SW             34
HETNAM     4SW (2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypr
HETNAM   2 4SW opan-2-amine
FORMUL      4SW    C9 H21 N1 O3

RESIDUE   4SX     18
CONECT      O11    1 S9
CONECT      S9     4 O11  O12  O10  C4
CONECT      O12    1 S9
CONECT      O10    2 S9   H6
CONECT      C4     3 S9   C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   H4
CONECT      C2     3 C3   C1   O8
CONECT      O8     2 C2   H5
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O7
CONECT      H5     1 O8
CONECT      H6     1 O10
END   
HET    4SX             18
HETNAM     4SX 3,4-dihydroxybenzenesulfonic acid
FORMUL      4SX    C6 H6 O5 S1

RESIDUE   4SY     47
CONECT      CAV    3 CAK  CAJ  CA
CONECT      CAK    3 CAV  CAI  H1
CONECT      CAI    3 CAK  CAT  H2
CONECT      CAJ    3 CAV  CAH  H3
CONECT      CAH    3 CAJ  CAT  H4
CONECT      CAT    3 CAI  CAH  CAU
CONECT      CAU    3 CAT  CAM  CAL
CONECT      CAM    3 CAU  NAX  H5
CONECT      CAL    3 CAU  NAN  H6
CONECT      NAN    2 CAL  NAX
CONECT      NAX    3 CAM  NAN  CAA
CONECT      CAA    4 NAX  H7   H8   H9
CONECT      CAD    4 CAY  H10  H11  H12
CONECT      CAY    4 CAD  CAB  CAC  OAQ
CONECT      CAB    4 CAY  H13  H14  H15
CONECT      CAC    4 CAY  H16  H17  H18
CONECT      OAQ    2 CAY  CAR
CONECT      CAR    3 OAQ  OAE  N
CONECT      OAE    1 CAR
CONECT      N      3 CAR  CA   H19
CONECT      CA     4 CAV  N    C    H20
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      NAO    3 C    OAG  H21
CONECT      OAG    2 NAO  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAH
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 N
CONECT      H20    1 CA
CONECT      H21    1 NAO
CONECT      H22    1 OAG
END   
HET    4SY             47
HETNAM     4SY tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyr
HETNAM   2 4SY azol-4-yl)phenyl]-2-oxoethyl}carbamate
FORMUL      4SY    C17 H22 N4 O4

RESIDUE   4SZ     47
CONECT      CAA    4 CBB  H1   H2   H3
CONECT      CBB    4 CAA  CAB  CAC  OAR
CONECT      CAB    4 CBB  H4   H5   H6
CONECT      CAC    4 CBB  H7   H8   H9
CONECT      OAR    2 CBB  CAS
CONECT      CAS    3 OAR  OAD  N
CONECT      OAD    1 CAS
CONECT      N      3 CAS  CA   H10
CONECT      CA     4 N    C    CAY  H11
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      NAP    3 C    OAF  H12
CONECT      OAF    2 NAP  H13
CONECT      CAY    3 CA   CAM  CAL
CONECT      CAM    3 CAY  CAK  H14
CONECT      CAK    3 CAM  CAW  H15
CONECT      CAL    3 CAY  CAJ  H16
CONECT      CAJ    3 CAL  CAW  H17
CONECT      CAW    3 CAK  CAJ  CAX
CONECT      CAX    3 CAW  CAN  CAO
CONECT      CAN    3 CAX  CAU  H18
CONECT      CAU    3 CAN  FAG  CAZ
CONECT      FAG    1 CAU
CONECT      CAZ    3 CAU  FAI  CAV
CONECT      FAI    1 CAZ
CONECT      CAV    3 CAZ  FAH  CAO
CONECT      FAH    1 CAV
CONECT      CAO    3 CAX  CAV  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAP
CONECT      H13    1 OAF
CONECT      H14    1 CAM
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAJ
CONECT      H18    1 CAN
CONECT      H19    1 CAO
END   
HET    4SZ             47
HETNAM     4SZ tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-tri
HETNAM   2 4SZ fluorobiphenyl-4-yl)ethyl]carbamate
FORMUL      4SZ    C19 H19 F3 N2 O4

RESIDUE   4T0     77
CONECT      C13    3 C12  C14  N16
CONECT      C18    3 C17  N1   O19
CONECT      C17    4 C18  N16  C36  H56
CONECT      C15    3 C10  C14  H54
CONECT      C21    3 C22  C2   C26
CONECT      C22    3 C21  C23  H59
CONECT      C23    3 C22  C24  N33
CONECT      C24    3 C23  C25  H60
CONECT      C11    3 C12  C8   C10
CONECT      C12    3 C13  C11  H52
CONECT      C34    3 N33  O35  C42
CONECT      N1     3 C18  C2   C5
CONECT      C2     4 C21  N1   C3   H43
CONECT      C3     4 C2   C4   H44  H45
CONECT      C4     4 C3   C5   H47  H46
CONECT      C5     4 N1   C4   H49  H48
CONECT      N6     2 C7   C9
CONECT      C7     3 N6   C8   H50
CONECT      C8     3 C11  C7   H51
CONECT      C9     3 N6   C10  N20
CONECT      C10    3 C15  C11  C9
CONECT      C14    3 C13  C15  H53
CONECT      N16    3 C13  C17  H55
CONECT      O19    1 C18
CONECT      N20    3 C9   H57  H58
CONECT      C25    3 C24  C26  H61
CONECT      C26    3 C21  C25  S27
CONECT      S27    4 C26  O28  O29  C30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    4 S27  C31  C32  H62
CONECT      C31    4 C30  H64  H65  H63
CONECT      C32    4 C30  H67  H68  H66
CONECT      N33    3 C23  C34  H69
CONECT      O35    1 C34
CONECT      C36    3 C17  C37  C41
CONECT      C37    3 C36  C38  H70
CONECT      C38    3 C37  C39  H71
CONECT      C39    3 C38  C40  H72
CONECT      C40    3 C39  C41  H73
CONECT      C41    3 C36  C40  H74
CONECT      C42    4 C34  H77  H76  H75
CONECT      H56    1 C17
CONECT      H54    1 C15
CONECT      H59    1 C22
CONECT      H60    1 C24
CONECT      H52    1 C12
CONECT      H43    1 C2
CONECT      H44    1 C3
CONECT      H45    1 C3
CONECT      H47    1 C4
CONECT      H46    1 C4
CONECT      H49    1 C5
CONECT      H48    1 C5
CONECT      H50    1 C7
CONECT      H51    1 C8
CONECT      H53    1 C14
CONECT      H55    1 N16
CONECT      H57    1 N20
CONECT      H58    1 N20
CONECT      H61    1 C25
CONECT      H62    1 C30
CONECT      H64    1 C31
CONECT      H65    1 C31
CONECT      H63    1 C31
CONECT      H67    1 C32
CONECT      H68    1 C32
CONECT      H66    1 C32
CONECT      H69    1 N33
CONECT      H70    1 C37
CONECT      H71    1 C38
CONECT      H72    1 C39
CONECT      H73    1 C40
CONECT      H74    1 C41
CONECT      H77    1 C42
CONECT      H76    1 C42
CONECT      H75    1 C42
END   
HET    4T0             77
HETNAM     4T0 N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2
HETNAM   2 4T0 -phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)p
HETNAM   3 4T0 henyl}acetamide
FORMUL      4T0    C32 H35 N5 O4 S1

RESIDUE   4T1     62
CONECT      C13    4 C15  N11  C14  H44
CONECT      C18    3 C17  C19  H46
CONECT      C17    3 C18  C14  H45
CONECT      C15    3 C13  O16  N24
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H47
CONECT      C21    3 C20  C14  H48
CONECT      C22    4 C19  C35  H49  H50
CONECT      C23    4 N24  C25  H51  H52
CONECT      C27    3 C26  C28  H55
CONECT      C33    4 C32  C35  H60  H59
CONECT      C1     3 N2   C6   H36
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N12
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H37
CONECT      C7     3 C4   C8   H38
CONECT      C8     3 C7   C9   H39
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H40
CONECT      N11    3 C13  C9   H41
CONECT      N12    3 C3   H43  H42
CONECT      C14    3 C13  C17  C21
CONECT      O16    1 C15
CONECT      N24    3 C15  C23  H53
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C27  C25  H54
CONECT      C28    3 C27  C29  H56
CONECT      C29    3 C28  C30  N31
CONECT      C30    3 C25  C29  H57
CONECT      N31    3 C29  C32  H58
CONECT      C32    3 C33  N31  O34
CONECT      O34    1 C32
CONECT      C35    4 C22  C33  H61  H62
CONECT      H44    1 C13
CONECT      H46    1 C18
CONECT      H45    1 C17
CONECT      H47    1 C20
CONECT      H48    1 C21
CONECT      H49    1 C22
CONECT      H50    1 C22
CONECT      H51    1 C23
CONECT      H52    1 C23
CONECT      H55    1 C27
CONECT      H60    1 C33
CONECT      H59    1 C33
CONECT      H36    1 C1
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 C8
CONECT      H40    1 C10
CONECT      H41    1 N11
CONECT      H43    1 N12
CONECT      H42    1 N12
CONECT      H53    1 N24
CONECT      H54    1 C26
CONECT      H56    1 C28
CONECT      H57    1 C30
CONECT      H58    1 N31
CONECT      H61    1 C35
CONECT      H62    1 C35
END   
HET    4T1             62
HETNAM     4T1 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricy
HETNAM   2 4T1 clo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexae
HETNAM   3 4T1 ne-3,12-dione
FORMUL      4T1    C28 H27 N5 O2

RESIDUE   4T2     53
CONECT      CAA    4 CBC  H1   H2   H3
CONECT      CBC    4 CAA  CAB  CAC  OAT
CONECT      CAB    4 CBC  H4   H5   H6
CONECT      CAC    4 CBC  H7   H8   H9
CONECT      OAT    2 CBC  CAV
CONECT      CAV    3 OAT  OAE  N
CONECT      OAE    1 CAV
CONECT      N      3 CAV  CA   H10
CONECT      CA     4 N    C    CBA  H11
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    OAH  H12
CONECT      OAH    2 NAR  H13
CONECT      CBA    3 CA   CAO  CAN
CONECT      CAO    3 CBA  CAM  H14
CONECT      CAM    3 CAO  CAY  H15
CONECT      CAN    3 CBA  CAL  H16
CONECT      CAL    3 CAN  CAY  H17
CONECT      CAY    3 CAM  CAL  CAZ
CONECT      CAZ    3 CAY  CAP  CAK
CONECT      CAP    3 CAZ  CAX  H18
CONECT      CAK    3 CAZ  CAI  H19
CONECT      CAI    3 CAK  CAJ  H20
CONECT      CAJ    3 CAI  CAX  H21
CONECT      CAX    3 CAP  CAJ  CAU
CONECT      CAU    3 CAX  NAD  NAQ
CONECT      NAD    3 CAU  H22  H25
CONECT      NAQ    2 CAU  OAG
CONECT      OAG    2 NAQ  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAR
CONECT      H13    1 OAH
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAL
CONECT      H18    1 CAP
CONECT      H19    1 CAK
CONECT      H20    1 CAI
CONECT      H21    1 CAJ
CONECT      H22    1 NAD
CONECT      H24    1 OAG
CONECT      H25    1 NAD
END   
HET    4T2             53
HETNAM     4T2 tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarb
HETNAM   2 4T2 amimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
FORMUL      4T2    C20 H24 N4 O5

RESIDUE   4T3     46
CONECT      C4     3 C5   S3   C9
CONECT      C5     3 C4   C1   N6
CONECT      C7     3 N6   N8   N20
CONECT      C13    3 C17  C12  N14
CONECT      C17    4 C13  C18  C19  H1
CONECT      C21    4 C22  N20  H2   H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      C24    4 C23  C25  H6   H7
CONECT      C1     3 C5   C2   H8
CONECT      C2     3 C1   S3   H9
CONECT      S3     2 C4   C2
CONECT      N6     2 C5   C7
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   N10
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  N16
CONECT      C12    3 C13  C11  H11
CONECT      N14    3 C13  N16  H12
CONECT      N16    2 C11  N14
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C17  C18  H15  H16
CONECT      N20    3 C7   C21  C25
CONECT      C23    4 C22  C24  N26  H17
CONECT      C25    4 C24  N20  H18  H19
CONECT      N26    3 C23  H20  H21
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 N10
CONECT      H11    1 C12
CONECT      H12    1 N14
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 N26
CONECT      H21    1 N26
END   
HET    4T3             46
HETNAM     4T3 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3
HETNAM   2 4T3 -yl)thieno[3,2-d]pyrimidin-4-amine
FORMUL      4T3    C17 H21 N7 S1

RESIDUE   4T4     94
CONECT      C1     4 N4   H1   H2   H3
CONECT      C2     3 C3   CL1  C26
CONECT      C3     3 C2   C23  H4
CONECT      C4     3 C5   C9   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C4   C8   H8
CONECT      C10    4 C11  N2   H9   H10
CONECT      C11    4 C10  C12  C33  H11
CONECT      C12    4 C11  C30  H12  H13
CONECT      C13    4 C17  C24  N1   H14
CONECT      C14    3 C15  N1   O3
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  O2
CONECT      C20    3 C19  C21  O1
CONECT      C21    3 C16  C20  H18
CONECT      C22    4 O1   H19  H20  H21
CONECT      CL1    1 C2
CONECT      C23    3 C3   C24  H22
CONECT      C24    3 C13  C23  C25
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C2   C25  H24
CONECT      N1     3 C4   C13  C14
CONECT      O1     2 C20  C22
CONECT      O2     2 C19  C27
CONECT      C27    4 O2   C28  C29  H25
CONECT      C28    4 C27  H26  H27  H28
CONECT      C29    4 C27  H29  H30  H31
CONECT      O3     1 C14
CONECT      N2     3 C7   C10  C38
CONECT      C30    4 C12  C31  H32  H33
CONECT      C31    4 C30  C32  N3   H34
CONECT      C32    4 C31  C33  H35  H36
CONECT      C33    4 C11  C32  H37  H38
CONECT      N3     3 C31  C34  C37
CONECT      C34    4 N3   C35  H40  H41
CONECT      C35    4 C34  N4   H42  H43
CONECT      N4     3 C1   C35  C36
CONECT      C36    3 N4   C37  O4
CONECT      C37    4 N3   C36  H44  H45
CONECT      O4     1 C36
CONECT      C38    4 N2   H46  H47  H48
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 C37
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
END   
HET    4T4             94
HETSYN     4T4 NVP-CGM097
HETNAM     4T4 (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(met
HETNAM   2 4T4 hyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl
HETNAM   3 4T4 )methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
FORMUL      4T4    C38 H47 Cl1 N4 O4

RESIDUE   4T5     49
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N5   N7
CONECT      C6     3 C1   N5   H1
CONECT      C8     4 N7   C9   H2   H3
CONECT      C13    4 C15  C12  N17  H4
CONECT      C15    4 C13  C16  H5   H6
CONECT      C24    3 C19  C23  H7
CONECT      C26    4 C25  C27  H8   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 N3   C1   N18
CONECT      N5     2 C4   C6
CONECT      N7     3 C4   C8   H11
CONECT      C9     4 C8   C11  C16  H12
CONECT      C11    4 C9   C12  H13  H14
CONECT      C12    4 C13  C11  H15  H16
CONECT      C16    4 C15  C9   H17  H18
CONECT      N17    3 C13  H19  H21
CONECT      N18    3 C2   C19  H22
CONECT      C19    3 C24  N18  N20
CONECT      N20    3 C19  N22  H23
CONECT      N22    2 N20  C23
CONECT      C23    3 C24  N22  C25
CONECT      C25    4 C26  C23  C27  H24
CONECT      C27    4 C26  C25  H25  H26
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C1
CONECT      H11    1 N7
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N17
CONECT      H21    1 N17
CONECT      H22    1 N18
CONECT      H23    1 N20
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
END   
HET    4T5             49
HETNAM     4T5 N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopro
HETNAM   2 4T5 pyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
FORMUL      4T5    C17 H25 N7

RESIDUE   4T6     44
CONECT      C4     3 C5   C3   N26
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H1   H2
CONECT      C13    3 C12  N14  N15
CONECT      C17    3 C16  C18  H3
CONECT      C22    4 C24  C18  C23  H4
CONECT      C24    4 C22  C23  H5   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C2   N28
CONECT      N8     3 C7   C9   H9
CONECT      C9     3 N8   N10  N14
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      N14    2 C13  C9
CONECT      N15    3 C13  C16  H12
CONECT      C16    3 C17  N15  N21
CONECT      C18    3 C17  C22  N19
CONECT      N19    3 C18  N21  H13
CONECT      N21    2 C16  N19
CONECT      C23    4 C22  C24  H14  H15
CONECT      CL1    1 C5
CONECT      N26    3 C4   C27  H16
CONECT      C27    3 N26  N28  H17
CONECT      N28    2 C3   C27
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C17
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 N8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 N15
CONECT      H13    1 N19
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 N26
CONECT      H17    1 C27
END   
HET    4T6             44
HETNAM     4T6 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cy
HETNAM   2 4T6 clopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
FORMUL      4T6    C18 H17 Cl1 N8

RESIDUE   4T7     26
CONECT      CAI    3 CAM  CAK  H1
CONECT      CAM    3 CAI  CAG  CAL
CONECT      CAG    3 CAM  CAD  H2
CONECT      CAD    3 CAG  CAC  H3
CONECT      CAC    3 CAD  CAF  H4
CONECT      CAF    3 CAC  CAL  H5
CONECT      CAL    3 CAM  CAF  CAH
CONECT      CAH    3 CAL  CAE  H6
CONECT      CAE    3 CAH  CAK  H7
CONECT      CAK    3 CAI  CAE  CAN
CONECT      CAN    4 CAK  OAB  CAJ  H8
CONECT      OAB    2 CAN  H9
CONECT      CAJ    4 CAN  OAA  H10  H11
CONECT      OAA    2 CAJ  H12
CONECT      H1     1 CAI
CONECT      H2     1 CAG
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAE
CONECT      H8     1 CAN
CONECT      H9     1 OAB
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 OAA
END   
HET    4T7             26
HETNAM     4T7 (1R)-1-(naphthalen-2-yl)ethane-1,2-diol
FORMUL      4T7    C12 H12 O2

RESIDUE   4T8     93
CONECT      O3     2 P2A  H1
CONECT      C4     3 N3   C5   N9
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N7   N9   H2
CONECT      O1     2 C3'  H3
CONECT      C      4 C1   CA   S1P  H4
CONECT      N      3 S    C3   H5
CONECT      S      4 N    C1   O2P  O3P
CONECT      C1     4 C    S    H6   H7
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H8
CONECT      N2     3 CA   H9   H10
CONECT      O2     2 C2'  H12
CONECT      C3     4 N    C4'  H13  H14
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   N7
CONECT      N6     3 C6   H15  H16
CONECT      N7     2 C8   C5
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N2   CB   H17
CONECT      CB     4 CA   OG   H18  H19
CONECT      C1'    4 N9   C2'  O4'  H20
CONECT      S1P    2 C    C2P
CONECT      C2'    4 O2   C1'  C3'  H21
CONECT      P2A    3 O3   O4A  O6A
CONECT      C2P    4 S1P  C3P  H22  H23
CONECT      O2P    1 S
CONECT      C3'    4 O1   C2'  C4'  H24
CONECT      C3P    4 C2P  N4P  H25  H26
CONECT      O3P    1 S
CONECT      C4'    4 C3   C3'  O4'  H27
CONECT      O4'    2 C1'  C4'
CONECT      O4A    2 P2A  H28
CONECT      N4P    3 C3P  C5P  H29
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H30  H31
CONECT      C7P    4 C6P  N8P  H32  H33
CONECT      N8P    3 C7P  C9P  H34
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H35
CONECT      OAP    2 CAP  H36
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  H37  H38
CONECT      CDP    4 CBP  H39  H40  H41
CONECT      CEP    4 CBP  H42  H43  H44
CONECT      OG     2 CB   H45
xxCONECT      H1     1 O3
CONECT      H2     1 C8
CONECT      H3     1 O1
CONECT      H4     1 C
CONECT      H5     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H12    1 O2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N6
CONECT      H16    1 N6
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 C1'
CONECT      H21    1 C2'
CONECT      H22    1 C2P
CONECT      H23    1 C2P
CONECT      H24    1 C3'
CONECT      H25    1 C3P
CONECT      H26    1 C3P
CONECT      H27    1 C4'
xxCONECT      H28    1 O4A
CONECT      H29    1 N4P
CONECT      H30    1 C6P
CONECT      H31    1 C6P
CONECT      H32    1 C7P
CONECT      H33    1 C7P
CONECT      H34    1 N8P
CONECT      H35    1 CAP
CONECT      H36    1 OAP
CONECT      H37    1 CCP
CONECT      H38    1 CCP
CONECT      H39    1 CDP
CONECT      H40    1 CDP
CONECT      H41    1 CDP
CONECT      H42    1 CEP
CONECT      H43    1 CEP
CONECT      H44    1 CEP
CONECT      H45    1 OG
END   
HET    4T8             93
HETNAM     4T8 5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphos
HETNAM   2 4T8 phanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl
HETNAM   3 4T8 )amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5
HETNAM   4 4T8 '-deoxyadenosine
FORMUL      4T8    C25 H44 N9 O12 P1 S2

RESIDUE   4T9     42
CONECT      C3     4 O1  H31C H32C H33C
CONECT      O1     2 C3   C2
CONECT      C2     3 O1   C4   C1
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C17  N
CONECT      C17    3 C6   C1   H17
CONECT      C1     3 C2   C17  O
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      N      3 C6   C7   H
CONECT      C7     3 N    C16  N1
CONECT      C16    3 C7   C10  H16
CONECT      C10    3 C16  N2   C9
CONECT      N2     3 C10  C11  H2
CONECT      C11    3 N2   C15  C12
CONECT      C15    3 C11  C9   H15
CONECT      C9     3 C10  C15  C8
CONECT      C8     3 C9   N1   H8
CONECT      N1     2 C7   C8
CONECT      C12    3 C11  C14  C13
CONECT      C14    3 C12  N4   H14
CONECT      N4     3 C14  N3   HA
CONECT      N3     2 N4   C13
CONECT      C13    3 C12  N3   H13
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H16    1 C16
CONECT      H2     1 N2
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HA     1 N4
END   
HET    4T9             42
HETNAM     4T9 N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[
HETNAM   2 4T9 3,2-c]pyridin-6-amine
FORMUL      4T9    C18 H17 N5 O2

RESIDUE   4TA     76
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C5     3 C5M  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1B  C2
CONECT      C1B    4 N1   C2B  O4'  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  H1
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PD
CONECT      PD     4 O5'  O2D  O1D  OCD
CONECT      O2D    1 PD
CONECT      O1D    1 PD
CONECT      OCD    2 PD   PC
CONECT      PC     4 OCD  O1C  O2C  OBC
CONECT      O1C    1 PC
CONECT      O2C    1 PC
CONECT      OBC    2 PC   PB
CONECT      PB     4 OBC  O2B  O1B  OAB
CONECT      O2B    1 PB
CONECT      O1B    1 PB
CONECT      OAB    2 PB   PA
CONECT      PA     4 OAB  O1A  O2A  OA
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      OA     2 PA   C5'
CONECT      C5'    4 OA   C4'  H5B  H5D
CONECT      C4'    4 C5'  O1'  C3'  H4'
CONECT      O1'    2 C4'  C1'
CONECT      C1'    4 O1'  C2'  N9A  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      O4'    2 C1B  C4B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT      H1     1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      HN3    1 N3
END   
HET    4TA             76
HETNAM     4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHA
HETNAM   2 4TA TE
FORMUL      4TA    C20 H25 N7 O20 P4 4-

RESIDUE   4TB     21
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
END   
HET    4TB             21
HETNAM     4TB 4-(2-THIENYL)BUTYRIC ACID
FORMUL      4TB    C8 H10 O2 S1

RESIDUE   4TC     80
CONECT      O1G    2 PG   H1G
CONECT      PG     4 O1G  O3G  O3P  C3B
CONECT      O3G    1 PG
CONECT      O3P    2 PG   P
CONECT      P      4 O3P  O5U  O2P  O1P
CONECT      O5U    2 P    C5U
CONECT      C5U    4 O5U  C4U H5U1 H5U2
CONECT      C4U    4 C5U  O4U  C3U  H4U
CONECT      O4U    2 C4U  C1U
CONECT      C1U    4 O4U  N1V  C2U  H1U
CONECT      N1V    3 C1U  C2V  C6V
CONECT      C2V    3 N1V  O2V  N3V
CONECT      O2V    1 C2V
CONECT      N3V    3 C2V  C4V  H3V
CONECT      C4V    3 N3V  O4V  C5V
CONECT      O4V    1 C4V
CONECT      C5V    3 C4V  C6V  H5V
CONECT      C6V    3 N1V  C5V  H6V
CONECT      C2U    4 C1U  O2U  C3U  H2U
CONECT      O2U    2 C2U  HA
CONECT      C3U    4 C4U  C2U  O3U  H3U
CONECT      O3U    2 C3U  HB
CONECT      O2P    1 P
CONECT      O1P    2 P    H1P
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HD
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H5U1    1 C5U
CONECT     H5U2    1 C5U
CONECT      H4U    1 C4U
CONECT      H3U    1 C3U
CONECT      H1U    1 C1U
CONECT      H2U    1 C2U
CONECT      H6V    1 C6V
CONECT      H3V    1 N3V
CONECT      H5V    1 C5V
CONECT      HA     1 O2U
CONECT      HB     1 O3U
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H2'    1 C2'
CONECT      HD     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
xxCONECT      H1P    1 O1P
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
END   
HET    4TC             80
HETNAM     4TC P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE T
HETNAM   2 4TC ETRAPHOSPHATE
FORMUL      4TC    C20 H29 N7 O20 P4

RESIDUE   4TD     61
CONECT      C1     4 C2   C8   C14  C20
CONECT      C2     4 C1   O3   H1   H2
CONECT      C4     4 C5   O3   H3   H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   H6   H7   H8
CONECT      C8     4 C1   O9   H9   H10
CONECT      C10    4 C11  O9   H11  H12
CONECT      C11    4 C10  C12  O13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C14    4 C1   O15  H17  H18
CONECT      C16    4 C17  O15  H19  H20
CONECT      C17    4 C16  C18  O19  H21
CONECT      C18    4 C17  H22  H23  H24
CONECT      C20    4 C1   O21  H25  H26
CONECT      C22    4 C23  O21  H27  H28
CONECT      C23    4 C22  C24  O25  H29
CONECT      C24    4 C23  H30  H31  H32
CONECT      O25    2 C23  H33
CONECT      O21    2 C20  C22
CONECT      O15    2 C14  C16
CONECT      O19    2 C17  H34
CONECT      O9     2 C8   C10
CONECT      O13    2 C11  H35
CONECT      O3     2 C2   C4
CONECT      O7     2 C5   H36
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 O25
CONECT      H34    1 O19
CONECT      H35    1 O13
CONECT      H36    1 O7
END   
HET    4TD             61
HETSYN     4TD tetraerythritol propoxylate
HETNAM     4TD (2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylp
HETNAM   2 4TD ropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propox
HETNAM   3 4TD y]propan-2-ol
FORMUL      4TD    C17 H36 O8

RESIDUE   4TE     26
CONECT      C01    4 C02  C06  C12  H1
CONECT      C02    4 C01  C03  O10  H2
CONECT      C03    4 C02  C04  C11  H3
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C04  C06  O10  H6
CONECT      C06    4 C01  C05  C07  H7
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H8
CONECT      O09    1 C07
CONECT      O10    2 C02  C05
CONECT      C11    4 C03  H9   H10  H11
CONECT      C12    3 C01  O13  O14
CONECT      O13    2 C12  H12
CONECT      O14    1 C12
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 O08
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 O13
END   
HET    4TE             26
HETNAM     4TE (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,
HETNAM   2 4TE 3-dicarboxylic acid
FORMUL      4TE    C9 H12 O5

RESIDUE   4TF     36
CONECT      O18    1 C16
CONECT      C16    3 O18  O17  C01
CONECT      O17    2 C16  H1
CONECT      C01    4 C16  C06  C02  H2
CONECT      C06    4 C01  C07  C05  H3
CONECT      C07    3 C06  O09  O08
CONECT      O09    2 C07  H4
CONECT      O08    1 C07
CONECT      C02    4 C01  O10  C03  H5
CONECT      O10    2 C02  C05
CONECT      C05    4 C06  O10  C04  H6
CONECT      C03    4 C02  C04  H7   H8
CONECT      C04    4 C05  C03  C11  H9
CONECT      C11    4 C04  O12  H10  H11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C14  H16  H17  H18
CONECT      H1     1 O17
CONECT      H2     1 C01
CONECT      H3     1 C06
CONECT      H4     1 O09
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
END   
HET    4TF             36
HETNAM     4TF (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]h
HETNAM   2 4TF eptane-2,3-dicarboxylic acid
FORMUL      4TF    C12 H18 O6

RESIDUE   4TG     64
CONECT      C4     3 C5   O4   N3
CONECT      C5     3 C4   C6   C5M
CONECT      O4     1 C4
CONECT      C6     3 C5   N1   H1
CONECT      N1     3 C6   C1'  C2
CONECT      N3     3 C4   C2   H2
CONECT      O2B    2 PB   H3
CONECT      PB     4 O2B  O1B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O3B    2 PB   C1Q
CONECT      C1Q    4 O3B  O5Q  C2Q  H4
CONECT      O5Q    2 C1Q  C5Q
CONECT      C5Q    4 O5Q  C6Q  C4Q  H5
CONECT      C6Q    4 C5Q  H6   H7   H8
CONECT      C4Q    4 C5Q  N4Q  C3Q  H9
CONECT      N4Q    3 C4Q  C    H10
CONECT      C      3 N4Q  O    H11
CONECT      O      1 C
CONECT      C3Q    4 C4Q  O3Q  C2Q  H12
CONECT      O3Q    2 C3Q  H13
CONECT      C2Q    4 C1Q  C3Q  O2Q  H14
CONECT      O2Q    2 C2Q  H15
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H16
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H17  H18
CONECT      C4'    4 C5'  O4'  C3'  H19
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   O4'  C2'  H20
CONECT      C2'    4 C1'  C3'  H21  H22
CONECT      C3'    4 C4'  C2'  O3'  H23
CONECT      O3'    2 C3'  H24
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C5M    4 C5   H25  H26  H27
CONECT      H1     1 C6
CONECT      H2     1 N3
xxCONECT      H3     1 O2B
CONECT      H4     1 C1Q
CONECT      H5     1 C5Q
CONECT      H6     1 C6Q
CONECT      H7     1 C6Q
CONECT      H8     1 C6Q
CONECT      H9     1 C4Q
CONECT      H10    1 N4Q
CONECT      H11    1 C
CONECT      H12    1 C3Q
CONECT      H13    1 O3Q
CONECT      H14    1 C2Q
CONECT      H15    1 O2Q
xxCONECT      H16    1 O1A
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 C4'
CONECT      H20    1 C1'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H23    1 C3'
CONECT      H24    1 O3'
CONECT      H25    1 C5M
CONECT      H26    1 C5M
CONECT      H27    1 C5M
END   
HET    4TG             64
HETNAM     4TG dTDP-4,6-dideoxy-4-formamido-glucose
FORMUL      4TG    C17 H27 N3 O15 P2

RESIDUE   4TH     74
CONECT      C2     3 C3   CL1  C7
CONECT      C3     3 C2   C4   H1
CONECT      C41    4 C23  H2   H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C8
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  O21
CONECT      C16    3 C15  C17  O18
CONECT      C17    3 C12  C16  H8
CONECT      C19    4 O18  H9   H10  H11
CONECT      C22    4 C23  O21  C31  H12
CONECT      C23    4 C41  C22  H13  H14
CONECT      C25    3 C26  C30  N9
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  N32
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C25  C29  H18
CONECT      CL1    1 C2
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H20
CONECT      C7     3 C2   C6   H21
CONECT      C8     4 C13  C5   N9   H22
CONECT      N9     3 C25  C8   C10
CONECT      C10    3 C11  N9   O24
CONECT      O18    2 C16  C19
CONECT      O21    2 C15  C22
CONECT      O24    1 C10
CONECT      C31    4 C22  H23  H24  H25
CONECT      N32    3 C28  C33  C34
CONECT      C33    4 N32  H26  H27  H28
CONECT      C34    4 N32  C40  H29  H30
CONECT      N35    2 C37  C38
CONECT      C36    3 C37  C40  H31
CONECT      C37    3 N35  C36  H32
CONECT      C38    3 N35  C39  H33
CONECT      C39    3 C38  C40  H34
CONECT      C40    3 C34  C36  C39
CONECT      H1     1 C3
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C41
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C4
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C38
CONECT      H34    1 C39
END   
HET    4TH             74
HETNAM     4TH (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(
HETNAM   2 4TH 4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroi
HETNAM   3 4TH soquinolin-3(4H)-one
FORMUL      4TH    C33 H34 Cl1 N3 O3

RESIDUE   4TI      1
END   
HET    4TI              1
HETNAM     4TI TITANIUM ION
FORMUL      4TI    Ti1 4+

RESIDUE   4TJ    138
CONECT      N1     3 C6   C1   C2
CONECT      N3     3 C4   C3   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      C8     3 N7   C14  N9
CONECT      C15    4 C17  C14  H1   H2
CONECT      C17    4 C15  C18  H3   H4
CONECT      C21    4 C22  N20  H5   H6
CONECT      C22    4 C21  O23  H7   H8
CONECT      C24    4 O23  C25  H9   H10
CONECT      C28    4 C27  H11  H12  N2
CONECT      O6     1 C6
CONECT      C1     4 N1   H14  H15  H16
CONECT      N7     3 C5   C8   H17
CONECT      C14    4 C8   C15  H18  H19
CONECT      C18    3 C17  N20  O19
CONECT      N20    3 C21  C18  H20
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  O26  H21  H22
CONECT      O26    2 C25  C27
CONECT      C27    4 C28  O26  H23  H24
CONECT      O19    1 C18
CONECT      N9     2 C4   C8
CONECT      C3     4 N3   H26  H27  H28
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 N7
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 N20
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      N2     3 C28  C7   H13
CONECT      C7     3 N2   O1   C9
CONECT      O1     1 C7
CONECT      C9     4 C7   C10  H25  H29
CONECT      C10    4 C9   C11  H30  H31
CONECT      C11    4 C10  C12  H32  H33
CONECT      C12    4 C11  C13  H34  H35
CONECT      C13    4 C12  N4   H36  H37
CONECT      N4     3 C13  C16  C19
CONECT      C16    3 N4   C20  C23
CONECT      C19    3 N4   C26  C44
CONECT      C20    4 C16  C26  C33  C34
CONECT      C26    3 C19  C20  C48
CONECT      C23    3 C16  C29  H42
CONECT      C29    3 C23  C30  H43
CONECT      C30    3 C29  C31  H44
CONECT      C31    3 C30  C32  H45
CONECT      C32    3 C31  C35  H46
CONECT      C33    4 C20  H47  H48  H49
CONECT      C34    4 C20  H50  H51  H52
CONECT      C35    3 C32  N5   C37
CONECT      N5     3 C35  C38  C36
CONECT      C37    4 C35  C39  C40  C41
CONECT      C38    3 N5   C39  C43
CONECT      C39    3 C37  C38  C45
CONECT      C40    4 C37  H57  H58  H59
CONECT      C41    4 C37  H60  H61  H62
CONECT      H13    1 N2
CONECT      H25    1 C9
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C13
CONECT      H37    1 C13
CONECT      H42    1 C23
CONECT      H43    1 C29
CONECT      H44    1 C30
CONECT      H45    1 C31
CONECT      H46    1 C32
CONECT      H47    1 C33
CONECT      H48    1 C33
CONECT      H49    1 C33
CONECT      H50    1 C34
CONECT      H51    1 C34
CONECT      H52    1 C34
CONECT      H57    1 C40
CONECT      H58    1 C40
CONECT      H59    1 C40
CONECT      H60    1 C41
CONECT      H61    1 C41
CONECT      H62    1 C41
CONECT      C36    4 N5   C42  H38  H39
CONECT      C42    4 C36  H40  H41  H53
CONECT      C43    3 C38  C47  H54
CONECT      C45    3 C39  C46  H55
CONECT      C46    3 C45  C47  S1
CONECT      C47    3 C43  C46  H56
CONECT      S1     4 C46  O3   O9   O4
CONECT      O3     1 S1
CONECT      O9     1 S1
CONECT      O4     1 S1
CONECT      C44    3 C19  C52  H66
CONECT      C48    3 C26  C51  H67
CONECT      C51    3 C48  C52  H68
CONECT      C52    3 C44  C51  S2
CONECT      S2     4 C52  O8   O7   O5
CONECT      O8     2 S2   H69
CONECT      O7     1 S2
CONECT      O5     1 S2
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C42
CONECT      H41    1 C42
CONECT      H53    1 C42
CONECT      H54    1 C43
CONECT      H55    1 C45
CONECT      H56    1 C47
CONECT      H66    1 C44
CONECT      H67    1 C48
CONECT      H68    1 C51
CONECT      H69    1 O8
END   
HET    4TJ            138
HETNAM     4TJ 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1
HETNAM   2 4TJ H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20
HETNAM   3 4TJ -yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-yliden
HETNAM   4 4TJ e}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium
HETNAM   5 4TJ -5-sulfonate
FORMUL      4TJ    C50 H66 N8 O12 S2

RESIDUE   4TK     36
CONECT      CA     4 N    C    CAQ  H1
CONECT      N      3 CA   CAO  H2
CONECT      CAO    3 N    OAE  CAS
CONECT      OAE    1 CAO
CONECT      CAS    4 CAO  CAA  CAB  CAC
CONECT      CAA    4 CAS  H3   H4   H5
CONECT      CAB    4 CAS  H6   H7   H8
CONECT      CAC    4 CAS  H9   H10  H11
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      NAL    3 C    OAF  H12
CONECT      OAF    2 NAL  H13
CONECT      BRG    1 CAP
CONECT      CAQ    3 CA   CAJ  CAK
CONECT      CAJ    3 CAQ  CAH  H14
CONECT      CAH    3 CAJ  CAP  H15
CONECT      CAP    3 BRG  CAH  CAI
CONECT      CAI    3 CAP  CAK  H16
CONECT      CAK    3 CAQ  CAI  H17
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 NAL
CONECT      H13    1 OAF
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAK
END   
HET    4TK             36
HETNAM     4TK N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-
HETNAM   2 4TK 2,2-dimethylpropanamide
FORMUL      4TK    C13 H17 Br1 N2 O3

RESIDUE   4TL     46
CONECT      CAA    4 CBA  H1   H2   H3
CONECT      CBA    4 CAA  CAB  CAC  CAS
CONECT      CAB    4 CBA  H4   H5   H6
CONECT      CAC    4 CBA  H7   H8   H9
CONECT      CAS    3 CBA  OAE  N
CONECT      OAE    1 CAS
CONECT      N      3 CAS  CA   H10
CONECT      CA     4 N    C    CAY  H11
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      NAP    3 C    OAF  H12
CONECT      OAF    2 NAP  H13
CONECT      CAY    3 CA   CAM  CAL
CONECT      CAM    3 CAY  CAK  H14
CONECT      CAK    3 CAM  CAV  H15
CONECT      CAL    3 CAY  CAJ  H16
CONECT      CAJ    3 CAL  CAV  H17
CONECT      CAV    3 CAK  CAJ  CAW
CONECT      CAW    3 CAV  CAN  CAO
CONECT      CAN    3 CAW  CAT  H18
CONECT      CAT    3 CAN  FAG  CAX
CONECT      FAG    1 CAT
CONECT      CAX    3 CAT  FAI  CAU
CONECT      FAI    1 CAX
CONECT      CAU    3 CAX  FAH  CAO
CONECT      FAH    1 CAU
CONECT      CAO    3 CAW  CAU  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAP
CONECT      H13    1 OAF
CONECT      H14    1 CAM
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAJ
CONECT      H18    1 CAN
CONECT      H19    1 CAO
END   
HET    4TL             46
HETNAM     4TL N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobip
HETNAM   2 4TL henyl-4-yl)ethyl]-2,2-dimethylpropanamide
FORMUL      4TL    C19 H19 F3 N2 O3

RESIDUE   4TM     43
CONECT      CAA    4 CAW  H1   H2   H3
CONECT      CAW    4 CAA  CAB  CAC  CAR
CONECT      CAB    4 CAW  H4   H5   H6
CONECT      CAC    4 CAW  H7   H8   H9
CONECT      CAR    3 CAW  OAE  N
CONECT      OAE    1 CAR
CONECT      N      3 CAR  CA   H10
CONECT      CA     4 N    C    CAU  H11
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      NAN    3 C    OAF  H12
CONECT      OAF    2 NAN  H13
CONECT      CAU    3 CA   CAL  CAK
CONECT      CAL    3 CAU  CAJ  H14
CONECT      CAJ    3 CAL  CAS  H15
CONECT      CAK    3 CAU  CAI  H16
CONECT      CAI    3 CAK  CAS  H17
CONECT      CAS    3 CAJ  CAI  CAT
CONECT      CAT    3 CAS  CAH  CAM
CONECT      CAH    3 CAT  CAG  H18
CONECT      CAG    3 CAH  SAP  H19
CONECT      SAP    2 CAG  CAM
CONECT      CAM    3 CAT  SAP  H20
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAN
CONECT      H13    1 OAF
CONECT      H14    1 CAL
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAI
CONECT      H18    1 CAH
CONECT      H19    1 CAG
CONECT      H20    1 CAM
END   
HET    4TM             43
HETNAM     4TM N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phen
HETNAM   2 4TM yl]ethyl}-2,2-dimethylpropanamide
FORMUL      4TM    C17 H20 N2 O3 S1

RESIDUE   4TN     59
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    4 CAA  OAS HAP1 HAP2
CONECT      OAS    2 CAP  CAW
CONECT      CAW    3 OAS  CAN  CAY
CONECT      CAN    3 CAW  CAZ  HAN
CONECT      CAZ    3 CAN  CBB  CBA
CONECT      CBB    4 CAZ  CAB  CAC  CAQ
CONECT      CAB    4 CBB HAB1 HAB2 HAB3
CONECT      CAC    4 CBB HAC1 HAC2 HAC3
CONECT      CAQ    4 CBB  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CBC HAR1 HAR2
CONECT      CBC    4 CAR  CAD  CAE  CBA
CONECT      CAD    4 CBC HAD1 HAD2 HAD3
CONECT      CAE    4 CBC HAE1 HAE2 HAE3
CONECT      CBA    3 CAZ  CBC  CAO
CONECT      CAO    3 CBA  CAY  HAO
CONECT      CAY    3 CAW  CAO  CAX
CONECT      CAX    3 CAY  CAM  CAV
CONECT      CAM    3 CAX  CAU  HAM
CONECT      CAV    3 CAX  OAH  CAL
CONECT      OAH    2 CAV  HAH
CONECT      CAL    3 CAV  CAK  HAL
CONECT      CAK    3 CAL  CAU  HAK
CONECT      CAU    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAU  CAI  HAJ
CONECT      CAI    3 CAJ  CAT  HAI
CONECT      CAT    3 CAI  OAG  OAF
CONECT      OAG    2 CAT  HAG
CONECT      OAF    1 CAT
CONECT      HAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
END   
HET    4TN             59
HETNAM     4TN (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHY
HETNAM   2 4TN DRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
FORMUL      4TN    C25 H30 O4

RESIDUE   4TO     56
CONECT      FBH    1 CBG
CONECT      CBG    4 FBH  FBI  FBJ  CBE
CONECT      FBI    1 CBG
CONECT      FBJ    1 CBG
CONECT      CBE    3 CBG  CBF  CBD
CONECT      CBF    3 CBE  CBA  H1
CONECT      CBD    3 CBE  CBC  H2
CONECT      CBC    3 CBD  CBB  H3
CONECT      CBB    3 CBC  CBA  H4
CONECT      CBA    3 CBF  CBB  CAX
CONECT      CAX    3 CBA  CAY  NAW
CONECT      CAY    3 CAX  CAZ  H5
CONECT      CAZ    3 CAY  CAQ  H6
CONECT      NAW    2 CAX  CAP
CONECT      CAP    3 NAW  CAQ  NAO
CONECT      CAQ    3 CAZ  CAP  NAR
CONECT      NAR    3 CAQ  CAV  CAS
CONECT      CAV    4 NAR  CAU  H7   H8
CONECT      CAS    4 NAR  CAT  H9   H10
CONECT      CAT    4 CAS  CAU  H11  H12
CONECT      CAU    4 CAV  CAT  NAO  H13
CONECT      NAO    3 CAP  CAU  CAM
CONECT      CAM    3 NAO  OAN  NAL
CONECT      OAN    1 CAM
CONECT      NAL    3 CAM  CAH  H14
CONECT      CAH    3 NAL  CAG  CAI
CONECT      CAG    3 CAH  CAF  H15
CONECT      CAI    3 CAH  CAJ  H16
CONECT      CAJ    3 CAI  CAK  H17
CONECT      CAK    3 CAJ  CAF  H18
CONECT      CAF    3 CAG  CAK  CAD
CONECT      CAD    3 CAF  OAE  CAC
CONECT      OAE    2 CAD  CAA
CONECT      CAA    3 OAE  NAB  H19
CONECT      NAB    2 CAA  CAC
CONECT      CAC    3 CAD  NAB  H20
CONECT      H1     1 CBF
CONECT      H2     1 CBD
CONECT      H3     1 CBC
CONECT      H4     1 CBB
CONECT      H5     1 CAY
CONECT      H6     1 CAZ
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAU
CONECT      H14    1 NAL
CONECT      H15    1 CAG
CONECT      H16    1 CAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 CAA
CONECT      H20    1 CAC
END   
HET    4TO             56
HETNAM     4TO (4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethy
HETNAM   2 4TO l)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diaz
HETNAM   3 4TO epine-5(2H)-carboxamide
FORMUL      4TO    C26 H20 F3 N5 O2

RESIDUE   4TP     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   OP4 HG21 HG22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OP4    2 CG2  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4TP             23
HETNAM     4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE
FORMUL      4TP    C4 H10 N1 O7 P1

RESIDUE   4TQ     58
CONECT      FBH    1 CBG
CONECT      CBG    4 FBH  FBI  FBJ  CBE
CONECT      FBI    1 CBG
CONECT      FBJ    1 CBG
CONECT      CBE    3 CBG  CBF  CBD
CONECT      CBF    3 CBE  CBA  H1
CONECT      CBD    3 CBE  CBC  H2
CONECT      CBC    3 CBD  CBB  H3
CONECT      CBB    3 CBC  CBA  H4
CONECT      CBA    3 CBF  CBB  CAX
CONECT      CAX    3 CBA  CAY  NAW
CONECT      CAY    3 CAX  CAZ  H5
CONECT      CAZ    3 CAY  CAQ  H6
CONECT      NAW    2 CAX  CAP
CONECT      CAP    3 NAW  CAQ  NAO
CONECT      CAQ    3 CAZ  CAP  NAR
CONECT      NAR    3 CAQ  CAV  CAS
CONECT      CAV    4 NAR  CAU  H7   H8
CONECT      CAS    4 NAR  H9   H10  H11
CONECT      CAT    4 CAU  H12  H13  H14
CONECT      CAU    4 CAV  CAT  NAO  H15
CONECT      NAO    3 CAP  CAU  CAM
CONECT      CAM    3 NAO  OAN  NAL
CONECT      OAN    1 CAM
CONECT      NAL    3 CAM  CAH  H16
CONECT      CAH    3 NAL  CAG  CAI
CONECT      CAG    3 CAH  CAF  H17
CONECT      CAI    3 CAH  CAJ  H18
CONECT      CAJ    3 CAI  CAK  H19
CONECT      CAK    3 CAJ  CAF  H20
CONECT      CAF    3 CAG  CAK  CAD
CONECT      CAD    3 CAF  OAE  CAC
CONECT      OAE    2 CAD  CAA
CONECT      CAA    3 OAE  NAB  H21
CONECT      NAB    2 CAA  CAC
CONECT      CAC    3 CAD  NAB  H22
CONECT      H1     1 CBF
CONECT      H2     1 CBD
CONECT      H3     1 CBC
CONECT      H4     1 CBB
CONECT      H5     1 CAY
CONECT      H6     1 CAZ
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAU
CONECT      H16    1 NAL
CONECT      H17    1 CAG
CONECT      H18    1 CAI
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAA
CONECT      H22    1 CAC
END   
HET    4TQ             58
HETNAM     4TQ (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(t
HETNAM   2 4TQ rifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine
HETNAM   3 4TQ -4(1H)-carboxamide
FORMUL      4TQ    C26 H22 F3 N5 O2

RESIDUE   4TR     40
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   BR
CONECT      C7     4 C4   N3   H71  H72
CONECT      C8     2 N2   C9
CONECT      N2     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N3     3 C7   C12  N6
CONECT      N4     2 N5   C15
CONECT      N5     2 N4   C17
CONECT      C17    3 N5   N6   H17
CONECT      N6     3 N3   C17  C15
CONECT      C15    3 N4   N6   H15
CONECT      BR     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
END   
HET    4TR             40
HETSYN     4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4
HETSYN   2 4TR H-[1,2,4]-TRIAZOLE
HETNAM     4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO
HETNAM   2 4TR ]METHYL}PHENYL SULFAMATE
FORMUL      4TR    C16 H13 Br1 N6 O3 S1

RESIDUE   4TS     51
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAH
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAT    3 CAS  CAG  H1
CONECT      CAS    3 CAT  CLA  CAR
CONECT      CLA    1 CAS
CONECT      CAR    3 CAS  CAQ  H2
CONECT      CAQ    3 CAR  CAP  H3
CONECT      CAP    3 CAQ  CAG  H4
CONECT      CAG    3 C5   CAT  CAP
CONECT      NAH    3 C6   H5   H6
CONECT      C2     3 N1   N3   NAI
CONECT      NAI    3 C2   H7   H8
CONECT      CAJ    4 C4   CAK  H9   H10
CONECT      CAK    4 CAJ  OAL  H11  H12
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H13  H14
CONECT      CAN    4 CAM  CAO  H15  H16
CONECT      CAO    4 CAN  OAV  H17  H18
CONECT      OAV    2 CAO  CAW
CONECT      CAW    3 OAV  CAX  CBB
CONECT      CAX    3 CAW  CAY  H19
CONECT      CAY    3 CAX  CAZ  H20
CONECT      CAZ    3 CAY  CBA  H21
CONECT      CBA    3 CAZ  CBB  H22
CONECT      CBB    3 CAW  CBA  H23
CONECT      H1     1 CAT
CONECT      H2     1 CAR
CONECT      H3     1 CAQ
CONECT      H4     1 CAP
CONECT      H5     1 NAH
CONECT      H6     1 NAH
CONECT      H7     1 NAI
CONECT      H8     1 NAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAX
CONECT      H20    1 CAY
CONECT      H21    1 CAZ
CONECT      H22    1 CBA
CONECT      H23    1 CBB
END   
HET    4TS             51
HETNAM     4TS 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimid
HETNAM   2 4TS ine-2,4-diamine
FORMUL      4TS    C21 H23 Cl N4 O2

RESIDUE   4TT     30
CONECT      C5     3 C10  C9   C2
CONECT      C6     4 C2   C11  H6   H6A
CONECT      C7     3 C13  C3   C12
CONECT      C10    3 C5   C16  H10
CONECT      C13    3 C7   N14  H13
CONECT      C15    3 C17  C9   H15
CONECT      C17    3 C15  C16  H17
CONECT      N4     3 C9   C1   HN4
CONECT      C9     3 C5   C15  N4
CONECT      C16    3 C10  C17  H16
CONECT      C1     3 N4   C3   C2
CONECT      C3     3 C7   C1   N8
CONECT      N8     3 C3   N14  HN8
CONECT      N14    2 C13  N8
CONECT      C2     3 C5   C6   C1
CONECT      C11    4 C6   C12  H11 H11A
CONECT      C12    4 C7   C11  H12 H12A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    4TT             30
HETNAM     4TT 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,
HETNAM   2 4TT 2-b]indole
FORMUL      4TT    C14 H13 N3

RESIDUE   4TU     22
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C4   C6   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C1   C4   N10
CONECT      C6     3 C2   C3   CL1
CONECT      C7     3 N10  N11  O12
CONECT      C8     4 C4   C9   H4   H8
CONECT      C9     4 C8   N10  H5   H9
CONECT      N10    3 C5   C7   C9
CONECT      N11    3 C7   H6   H7
CONECT      O12    1 C7
CONECT      CL1    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 N11
CONECT      H7     1 N11
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    4TU             22
HETNAM     4TU 5-chloranyl-2,3-dihydroindole-1-carboxamide
FORMUL      4TU    C9 H9 Cl1 N2 O1

RESIDUE   4TV     54
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 C4   N2   H4
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   H5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H6
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C7   C11  H8
CONECT      C16    3 C17  N15  H9
CONECT      C17    3 C16  C19  CL1
CONECT      C19    3 C17  C13  N20
CONECT      C21    4 N20  C22  H10  H11
CONECT      C23    4 C24  C27  C22  C29
CONECT      C24    4 C23  C25  H12  H13
CONECT      C27    3 C23  O28  N26
CONECT      O28    1 C27
CONECT      C30    4 N20  C29  H14  H15
CONECT      N2     3 C1   C3   N6
CONECT      N6     2 C5   N2
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C11  C9   C13
CONECT      C13    3 C19  C10  C14
CONECT      C14    3 C13  N15  H17
CONECT      N15    2 C16  C14
CONECT      CL1    1 C17
CONECT      N20    3 C19  C21  C30
CONECT      C22    4 C21  C23  H18  H19
CONECT      C25    4 C24  N26  H20  H21
CONECT      N26    3 C27  C25  H22
CONECT      C29    4 C23  C30  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C9
CONECT      H17    1 C14
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 N26
CONECT      H23    1 C29
CONECT      H24    1 C29
END   
HET    4TV             54
HETNAM     4TV 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrid
HETNAM   2 4TV in-4-yl}-2,8-diazaspiro[4.5]decan-1-one
FORMUL      4TV    C23 H24 Cl1 N5 O1

RESIDUE   4TW     43
CONECT      C1     4 S2   H1   H2   H3
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 S2   C6   H4
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H8
CONECT      C12    4 C10  C13  H9   H10
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H11
CONECT      C16    3 N15  C17  S20
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  S20  H13
CONECT      S20    2 C16  C19
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  N24  H15
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  F27
CONECT      C26    3 C21  C25  H16
CONECT      F27    1 C25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N15
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C26
END   
HET    4TW             43
HETNAM     4TW N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methyl
HETNAM   2 4TW sulfonyl)amino]phenyl}acetamide
FORMUL      4TW    C18 H16 F1 N3 O3 S2

RESIDUE   4TX     40
CONECT      C8     3 C9   C7   H13
CONECT      C6     4 C5   O2   H12  H11
CONECT      C5     4 C6   C4   H10  H9
CONECT      C1     4 C    C2   C3   C4
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      O      1 C
CONECT      C      3 C1   O    O1
CONECT      O1     2 C    H
CONECT      C2     4 C1   H2   H3   H1
CONECT      C3     4 C1   H4   H5   H6
CONECT      C4     4 C5   C1   H7   H8
CONECT      O2     2 C6   C7
CONECT      C7     3 C8   O2   C12
CONECT      C12    3 C11  C7   C13
CONECT      C13    4 C12  H16  H18  H17
CONECT      C14    4 C9   H19  H21  H20
CONECT      H13    1 C8
CONECT      H12    1 C6
CONECT      H11    1 C6
CONECT      H10    1 C5
CONECT      H9     1 C5
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H      1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H1     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H16    1 C13
CONECT      H18    1 C13
CONECT      H17    1 C13
CONECT      H19    1 C14
CONECT      H21    1 C14
CONECT      H20    1 C14
END   
HET    4TX             40
HETNAM     4TX 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
FORMUL      4TX    C15 H22 O3

RESIDUE   4TY     37
CONECT      C4     3 C5   C12  C3
CONECT      C5     4 C4   C11  N1   H1
CONECT      C6     3 N1   O1   O2
CONECT      C11    3 C5   N2   O3
CONECT      C7     4 C8   C9   C10  O1
CONECT      C8     4 C7   H2   H3   H4
CONECT      C9     4 C7   H5   H6   H7
CONECT      C10    4 C7   H8   H9   H10
CONECT      C12    3 C4   C13  H11
CONECT      C13    3 C12  C1   H12
CONECT      N1     3 C5   C6   H13
CONECT      N2     3 C11  O4   H14
CONECT      C3     3 C4   C2   H15
CONECT      BR1    1 C1
CONECT      C1     3 C13  BR1  C2
CONECT      C2     3 C3   C1   H16
CONECT      O1     2 C6   C7
CONECT      O2     1 C6
CONECT      O3     1 C11
CONECT      O4     2 N2   H17
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 N1
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 O4
END   
HET    4TY             37
HETNAM     4TY tert-butyl [(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-o
HETNAM   2 4TY xoethyl]carbamate
FORMUL      4TY    C13 H17 Br1 N2 O4

RESIDUE   4TZ     40
CONECT      S2     4 O1   O2   O3   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      O3     2 S2   C14
CONECT      N1     3 S2  HN11 HN12
CONECT      N2     3 N3   C3   C10
CONECT      N3     3 N2   C1   C2
CONECT      N4     2 N5   C1
CONECT      N5     2 N4   C2
CONECT      N6     1 C9
CONECT      C1     3 N3   N4   H1
CONECT      C2     3 N3   N5   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     2 N6   C6
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4TZ             40
HETSYN     4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4
HETSYN   2 4TZ ]-TRIAZOLE
HETNAM     4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}
HETNAM   2 4TZ PHENYL SULFAMATE
FORMUL      4TZ    C16 H14 N6 O3 S1

RESIDUE   4U0     82
CONECT      CBK    4 CBL  CBJ  OBN  H12
CONECT      CBL    4 CBK  CBG  OBO  H14
CONECT      CBG    4 CBL  CBH  O1   H16
CONECT      CBH    4 CBG  CBP  OBI  H9
CONECT      CBP    4 CBH  OBQ  H7   H8
CONECT      CBJ    4 CBK  OBM  OBI  H10
CONECT      OBM    2 CBJ  H11
CONECT      OBN    2 CBK  H13
CONECT      OBO    2 CBL  H15
CONECT      O1     2 CBG  C1
CONECT      OBI    2 CBH  CBJ
CONECT      OBQ    2 CBP  H6
CONECT      C1     4 O1   C2   O5   H17
CONECT      C2     4 C1   C3   O2   H18
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      O2     2 C2   H19
CONECT      O3     2 C3   H20
CONECT      O4     2 C4   H21
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   CAA
CONECT      CAJ    3 CAA  OAT  OAS
CONECT      CAA    4 O6   CAJ  CAF  OAB
CONECT      CAF    4 CAA  CAE  H23  H24
CONECT      CAE    4 CAF  CAD  OAH  H25
CONECT      CAD    4 CAE  CAC  NAG  H27
CONECT      CAC    4 CAD  CAI  OAB  H32
CONECT      CAI    4 CAC  CAK  OAO  H33
CONECT      CAK    4 CAI  CAL  OAN  H35
CONECT      CAL    4 CAK  OAM  H37  H38
CONECT      CAP    3 CAQ  NAG  OAR
CONECT      CAQ    4 CAP  H29  H30  H31
CONECT      NAG    3 CAD  CAP  H28
CONECT      OAT    1 CAJ
CONECT      OAS    2 CAJ  H22
CONECT      OAH    2 CAE  H26
CONECT      OAB    2 CAA  CAC
CONECT      OAO    2 CAI  H34
CONECT      OAN    2 CAK  H36
CONECT      OAM    2 CAL  H39
CONECT      OAR    1 CAP
CONECT      H12    1 CBK
CONECT      H14    1 CBL
CONECT      H16    1 CBG
CONECT      H9     1 CBH
CONECT      H7     1 CBP
CONECT      H8     1 CBP
CONECT      H10    1 CBJ
CONECT      H11    1 OBM
CONECT      H13    1 OBN
CONECT      H15    1 OBO
CONECT      H6     1 OBQ
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H5     1 C3
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H19    1 O2
CONECT      H20    1 O3
CONECT      H21    1 O4
CONECT      H23    1 CAF
CONECT      H24    1 CAF
CONECT      H25    1 CAE
CONECT      H27    1 CAD
CONECT      H32    1 CAC
CONECT      H33    1 CAI
CONECT      H35    1 CAK
CONECT      H37    1 CAL
CONECT      H38    1 CAL
CONECT      H29    1 CAQ
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H28    1 NAG
CONECT      H22    1 OAS
CONECT      H26    1 OAH
CONECT      H34    1 OAO
CONECT      H36    1 OAN
CONECT      H39    1 OAM
END   
HET    4U0             82
HETNAM     4U0 (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihy
HETNAM   2 4U0 droxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-b
HETNAM   3 4U0 eta-D-gal  actopyranosyl-(1->4)-beta-D-glucopyranose
FORMUL      4U0    C23 H39 N1 O19

RESIDUE   4U1     88
CONECT      CBJ    4 CBK  OBM  OBI  H13
CONECT      CBK    4 CBJ  CBL  NBN  H10
CONECT      CBL    4 CBK  CBG  OBO  H11
CONECT      CBG    4 CBL  CBH  O1   H19
CONECT      CBH    4 CBG  CBP  OBI  H15
CONECT      CBP    4 CBH  OBQ  H16  H17
CONECT      CBR    3 CBT  NBN  OBS
CONECT      CBT    4 CBR  H6   H7   H8
CONECT      NBN    3 CBK  CBR  H9
CONECT      OBM    2 CBJ  H14
CONECT      OBO    2 CBL  H12
CONECT      O1     2 CBG  C1
CONECT      OBI    2 CBJ  CBH
CONECT      OBQ    2 CBP  H18
CONECT      OBS    1 CBR
CONECT      C1     4 O1   C2   O5   H20
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      O2     2 C2   H22
CONECT      O3     2 C3   H23
CONECT      O4     2 C4   H24
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   CAA
CONECT      CAJ    3 CAA  OAT  OAS
CONECT      CAA    4 O6   CAJ  CAF  OAB
CONECT      CAF    4 CAA  CAE  H26  H27
CONECT      CAE    4 CAF  CAD  OAH  H28
CONECT      CAD    4 CAE  CAC  NAG  H30
CONECT      CAC    4 CAD  CAI  OAB  H35
CONECT      CAI    4 CAC  CAK  OAO  H36
CONECT      CAK    4 CAI  CAL  OAN  H38
CONECT      CAL    4 CAK  OAM  H40  H41
CONECT      CAP    3 CAQ  NAG  OAR
CONECT      CAQ    4 CAP  H32  H33  H34
CONECT      NAG    3 CAD  CAP  H31
CONECT      OAT    1 CAJ
CONECT      OAS    2 CAJ  H25
CONECT      OAH    2 CAE  H29
CONECT      OAB    2 CAA  CAC
CONECT      OAO    2 CAI  H37
CONECT      OAN    2 CAK  H39
CONECT      OAM    2 CAL  H42
CONECT      OAR    1 CAP
CONECT      H13    1 CBJ
CONECT      H10    1 CBK
CONECT      H11    1 CBL
CONECT      H19    1 CBG
CONECT      H15    1 CBH
CONECT      H16    1 CBP
CONECT      H17    1 CBP
CONECT      H6     1 CBT
CONECT      H7     1 CBT
CONECT      H8     1 CBT
CONECT      H9     1 NBN
CONECT      H14    1 OBM
CONECT      H12    1 OBO
CONECT      H18    1 OBQ
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H5     1 C3
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H22    1 O2
CONECT      H23    1 O3
CONECT      H24    1 O4
CONECT      H26    1 CAF
CONECT      H27    1 CAF
CONECT      H28    1 CAE
CONECT      H30    1 CAD
CONECT      H35    1 CAC
CONECT      H36    1 CAI
CONECT      H38    1 CAK
CONECT      H40    1 CAL
CONECT      H41    1 CAL
CONECT      H32    1 CAQ
CONECT      H33    1 CAQ
CONECT      H34    1 CAQ
CONECT      H31    1 NAG
CONECT      H25    1 OAS
CONECT      H29    1 OAH
CONECT      H37    1 OAO
CONECT      H39    1 OAN
CONECT      H42    1 OAM
END   
HET    4U1             88
HETNAM     4U1 (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihy
HETNAM   2 4U1 droxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-b
HETNAM   3 4U1 eta-D-gal  actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy
HETNAM   4 4U1 -beta-D-glucopyranose
FORMUL      4U1    C25 H42 N2 O19

RESIDUE   4U2     88
CONECT      CBJ    4 CBI  OBN  OBK  H13
CONECT      CBI    4 CBJ  CBH  NBO  H10
CONECT      CBH    4 CBI  CBG  OBP  H11
CONECT      CBG    4 CBH  CBL  O1   H19
CONECT      CBL    4 CBG  CBM  OBK  H15
CONECT      CBM    4 CBL  OBQ  H16  H17
CONECT      CBR    3 CBT  NBO  OBS
CONECT      CBT    4 CBR  H6   H7   H8
CONECT      NBO    3 CBI  CBR  H9
CONECT      OBN    2 CBJ  H14
CONECT      OBP    2 CBH  H12
CONECT      O1     2 CBG  C1
CONECT      OBK    2 CBJ  CBL
CONECT      OBQ    2 CBM  H18
CONECT      OBS    1 CBR
CONECT      C1     4 O1   C2   O5   H20
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      O2     2 C2   H22
CONECT      O3     2 C3   CAA
CONECT      O4     2 C4   H24
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H23
CONECT      CBA    3 CAA  OBC  OBB
CONECT      CAA    4 O3   CBA  CAF  OAB
CONECT      CAF    4 CAA  CAE  H26  H27
CONECT      CAE    4 CAF  CAD  OAH  H28
CONECT      CAD    4 CAE  CAC  NAI  H30
CONECT      CAC    4 CAD  CAJ  OAB  H35
CONECT      CAJ    4 CAC  CAW  OAV  H36
CONECT      CAW    4 CAJ  CAX  OAZ  H38
CONECT      CAX    4 CAW  OAY  H40  H41
CONECT      CBD    3 CBF  NAI  OBE
CONECT      CBF    4 CBD  H32  H33  H34
CONECT      NAI    3 CAD  CBD  H31
CONECT      OBC    1 CBA
CONECT      OBB    2 CBA  H25
CONECT      OAH    2 CAE  H29
CONECT      OAB    2 CAA  CAC
CONECT      OAV    2 CAJ  H37
CONECT      OAZ    2 CAW  H39
CONECT      OAY    2 CAX  H42
CONECT      OBE    1 CBD
CONECT      H13    1 CBJ
CONECT      H10    1 CBI
CONECT      H11    1 CBH
CONECT      H19    1 CBG
CONECT      H15    1 CBL
CONECT      H16    1 CBM
CONECT      H17    1 CBM
CONECT      H6     1 CBT
CONECT      H7     1 CBT
CONECT      H8     1 CBT
CONECT      H9     1 NBO
CONECT      H14    1 OBN
CONECT      H12    1 OBP
CONECT      H18    1 OBQ
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H5     1 C3
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H22    1 O2
CONECT      H24    1 O4
CONECT      H23    1 O6
CONECT      H26    1 CAF
CONECT      H27    1 CAF
CONECT      H28    1 CAE
CONECT      H30    1 CAD
CONECT      H35    1 CAC
CONECT      H36    1 CAJ
CONECT      H38    1 CAW
CONECT      H40    1 CAX
CONECT      H41    1 CAX
CONECT      H32    1 CBF
CONECT      H33    1 CBF
CONECT      H34    1 CBF
CONECT      H31    1 NAI
CONECT      H25    1 OBB
CONECT      H29    1 OAH
CONECT      H37    1 OAV
CONECT      H39    1 OAZ
CONECT      H42    1 OAY
END   
HET    4U2             88
HETNAM     4U2 (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihy
HETNAM   2 4U2 droxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-b
HETNAM   3 4U2 eta-D-gal  actopyranosyl-(1->4)-2-(acetylamino)-2-deoxy
HETNAM   4 4U2 -beta-D-glucopyranose
FORMUL      4U2    C25 H42 N2 O19

RESIDUE   4U3     34
CONECT      C2     3 N3   N1   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C5   N1   H6
CONECT      CL5    1 C5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C2   C6   C1'
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      H6     1 C6
xxCONECT     HOP2    1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H7     1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    4U3             34
HETSYN     4U3 5-Chloro-5'-deoxycytidine
HETNAM     4U3 5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
FORMUL      4U3    C9 H13 Cl1 N3 O7 P1

RESIDUE   4U5     46
CONECT      CAB    4 CAX  H1   H2   H3
CONECT      CAX    4 CAB  CAC  CAD  CAR
CONECT      CAC    4 CAX  H4   H5   H6
CONECT      CAD    4 CAX  H7   H8   H9
CONECT      CAR    3 CAX  OAF  N
CONECT      OAF    1 CAR
CONECT      N      3 CAR  CA   H10
CONECT      CA     4 N    C    CAU  H11
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      NAO    3 C    OAG  H12
CONECT      OAG    2 NAO  H13
CONECT      CAU    3 CA   CAK  CAJ
CONECT      CAK    3 CAU  CAI  H14
CONECT      CAI    3 CAK  CAS  H15
CONECT      CAJ    3 CAU  CAH  H16
CONECT      CAH    3 CAJ  CAS  H17
CONECT      CAS    3 CAI  CAH  CAT
CONECT      CAT    3 CAS  CAM  CAL
CONECT      CAM    3 CAT  NAW  H18
CONECT      CAL    3 CAT  NAN  H19
CONECT      NAN    2 CAL  NAW
CONECT      NAW    3 CAM  NAN  CAA
CONECT      CAA    4 NAW  H20  H21  H22
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAO
CONECT      H13    1 OAG
CONECT      H14    1 CAK
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 CAM
CONECT      H19    1 CAL
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
END   
HET    4U5             46
HETNAM     4U5 N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl
HETNAM   2 4U5 )phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
FORMUL      4U5    C17 H22 N4 O3

RESIDUE   4U6     52
CONECT      CAA    4 CBB  H1   H2   H3
CONECT      CBB    4 CAA  CAB  CAC  CAV
CONECT      CAB    4 CBB  H4   H5   H6
CONECT      CAC    4 CBB  H7   H8   H9
CONECT      CAV    3 CBB  OAF  N
CONECT      OAF    1 CAV
CONECT      N      3 CAV  CA   H10
CONECT      CA     4 N    C    CAZ  H11
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    OAH  H12
CONECT      OAH    2 NAR  H13
CONECT      CAZ    3 CA   CAO  CAN
CONECT      CAO    3 CAZ  CAM  H14
CONECT      CAM    3 CAO  CAX  H15
CONECT      CAN    3 CAZ  CAL  H16
CONECT      CAL    3 CAN  CAX  H17
CONECT      CAX    3 CAM  CAL  CAY
CONECT      CAY    3 CAX  CAP  CAK
CONECT      CAP    3 CAY  CAW  H18
CONECT      CAK    3 CAY  CAI  H19
CONECT      CAI    3 CAK  CAJ  H20
CONECT      CAJ    3 CAI  CAW  H21
CONECT      CAW    3 CAP  CAJ  CAT
CONECT      CAT    3 CAW  NAD  NAQ
CONECT      NAD    3 CAT  H22  H25
CONECT      NAQ    2 CAT  OAG
CONECT      OAG    2 NAQ  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAR
CONECT      H13    1 OAH
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAL
CONECT      H18    1 CAP
CONECT      H19    1 CAK
CONECT      H20    1 CAI
CONECT      H21    1 CAJ
CONECT      H22    1 NAD
CONECT      H24    1 OAG
CONECT      H25    1 NAD
END   
HET    4U6             52
HETNAM     4U6 N-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl
HETNAM   2 4U6 )biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
FORMUL      4U6    C20 H24 N4 O4

RESIDUE   4U7     31
CONECT      B1     4 O2   O3   O4   C6
CONECT      C1     4 N1   C2   C3   C9
CONECT      F1     1 C9
CONECT      N1     3 C1  H1N1 H2N1
CONECT      O1     2 C2  H151
CONECT      C2     3 C1   O1   O5
CONECT      F2     1 C9
CONECT      O2     2 B1   HO2
CONECT      C3     4 C1   C4   H13  H23
CONECT      O3     2 B1   HO3
CONECT      C4     4 C3   C5   H14  H24
CONECT      O4     2 B1   HO4
CONECT      C5     4 C4   C6   H15  H25
CONECT      O5     1 C2
CONECT      C6     4 B1   C5   H16  H26
CONECT      C9     4 C1   F1   F2   H9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      HO2    1 O2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      HO3    1 O3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      HO4    1 O4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H9     1 C9
CONECT     H151    1 O1
END   
HET    4U7             31
HETNAM     4U7 [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)b
HETNAM   2 4U7 orate(1-)
FORMUL      4U7    C7 H15 B1 F2 N1 O5 1-

RESIDUE   4U8     61
CONECT      O1     2 C22  C25
CONECT      C7     3 C6   C8   H1
CONECT      O2     2 C28  H2
CONECT      C6     3 C7   C5   C9
CONECT      C1     3 C2   C18  H3
CONECT      N1     3 C16  C19  C17
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   C8
CONECT      C2     3 C1   C3   C13
CONECT      O3     1 C28
CONECT      C28    3 O2   O3   C16
CONECT      C16    3 N1   C28  C15
CONECT      C15    3 C16  C14  H6
CONECT      C19    3 N1   C24  C20
CONECT      C24    3 C19  C23  H7
CONECT      C23    3 C24  C22  H8
CONECT      C22    3 O1   C23  C21
CONECT      C25    4 O1   C27  C26  H9
CONECT      C27    4 C25  H10  H11  H12
CONECT      C26    4 C25  H13  H14  H15
CONECT      C21    3 C22  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C17    3 N1   C18  C14
CONECT      C18    3 C1   C17  H18
CONECT      C14    3 C15  C17  C13
CONECT      C13    3 C2   C14  H19
CONECT      C8     3 C7   C3   H20
CONECT      C9     4 C6   C12  C11  C10
CONECT      C12    4 C9   H21  H22  H23
CONECT      C11    4 C9   H24  H25  H26
CONECT      C10    4 C9   H27  H28  H29
CONECT      H1     1 C7
CONECT      H2     1 O2
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C18
CONECT      H19    1 C13
CONECT      H20    1 C8
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C10
END   
HET    4U8             61
HETNAM     4U8 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-
HETNAM   2 4U8 indole-2-carboxylic acid
FORMUL      4U8    C28 H29 N1 O3

RESIDUE   4U9     43
CONECT      C7     2 C6   C8
CONECT      C6     3 C7   C16  N3
CONECT      C1     3 N1   C18  N2
CONECT      N1     3 C1   C2   H1
CONECT      C5     3 C4   N3   H2
CONECT      C4     3 C5   C2   C17
CONECT      BR1    1 C3
CONECT      C3     3 BR1  C2   N2
CONECT      C2     3 N1   C4   C3
CONECT      CL1    1 C23
CONECT      C23    3 CL1  C22  C18
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C22  C20  H4
CONECT      C20    3 C21  C19  H5
CONECT      C19    3 C20  F4   C18
CONECT      F4     1 C19
CONECT      C18    3 C1   C23  C19
CONECT      N2     2 C1   C3
CONECT      C17    3 C4   C16  H7
CONECT      C16    3 C6   C17  H8
CONECT      N3     2 C6   C5
CONECT      C8     2 C7   C9
CONECT      C9     3 C8   C15  C10
CONECT      C15    3 C9   C14  H9
CONECT      C14    3 C15  C12  H10
CONECT      C12    3 C14  C13  C11
CONECT      C13    4 C12  F3   F2   F1
CONECT      F3     1 C13
CONECT      F2     1 C13
CONECT      F1     1 C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H7     1 C17
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C10
END   
HET    4U9             43
HETNAM     4U9 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl
HETNAM   2 4U9 ]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
FORMUL      4U9    C23 H11 Br1 Cl1 F4 N3

RESIDUE   4UA     72
CONECT      C35    3 C34  C36  H35
CONECT      C34    3 C35  C33  H34
CONECT      C36    3 C35  C37  H36
CONECT      C33    3 C34  C32  H33
CONECT      C37    3 C36  C32  H37
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C7   C5   H6
CONECT      C26    3 C27  C25  H26
CONECT      C27    3 C26  C28  H27
CONECT      C24    3 C25  C23  H24
CONECT      C32    3 C33  C37  C15
CONECT      C2     3 C3   C7   C1
CONECT      C5     3 C4   C6   C8
CONECT      C25    3 C26  C24  C31
CONECT      C28    3 C27  C23  O29
CONECT      C23    3 C24  C28  S20
CONECT      C10    3 N12  N9   O11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C14  N12 H131 H132
CONECT      C17    4 C16  N12 H171 H172
CONECT      C15    4 C32  C14  C16  C18
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C31    4 C25 H311 H312 H313
CONECT      C30    4 O29 H301 H302 H303
CONECT      C8     4 C5   N9  H81C H82C
CONECT      C18    4 C15  N19 H181 H182
CONECT      N12    3 C10  C13  C17
CONECT      N9     3 C10  C8   H9
CONECT      N19    3 C18  S20  H19
CONECT      O11    1 C10
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      O29    2 C28  C30
CONECT      S20    4 C23  N19  O21  O22
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H9     1 N9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H19    1 N19
END   
HET    4UA             72
HETNAM     4UA 4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-4-
HETNAM   2 4UA phenyl-N-(p-tolylmethyl)piperidine-1-carboxamide
FORMUL      4UA    C29 H35 N3 O4 S1

RESIDUE   4UB     31
CONECT      C1     3 C2   CAO  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CAO  H5
CONECT      C8     3 N9   C13  H8
CONECT      N9     2 C8   N10
CONECT      N10    3 N9   C12  H10
CONECT      C12    3 N10  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  NAT  H15
CONECT      C17    3 N18  NAT  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  CAO  NAT
CONECT      CAO    3 C1   C5   C20
CONECT      NAT    3 C15  C17  C20
CONECT      C22    3 C17  N23  H22
CONECT      N23    2 C14  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H19    1 C19
END   
HET    4UB             31
HETNAM     4UB 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
FORMUL      4UB    C15 H11 N5

RESIDUE   4UC     58
CONECT      C6     3 C7   C33  S3
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C13    3 C18  C14  C12
CONECT      C15    3 C16  C14  H3
CONECT      C17    3 C18  C16  H4
CONECT      C20    3 C21  C30  N19
CONECT      C21    3 C20  C22  C29
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C28  O25  C23
CONECT      C26    4 C27  O25  H6   H7
CONECT      C28    3 C24  C29  H8
CONECT      C27    4 C26  H9   H10  H11
CONECT      O25    2 C24  C26
CONECT      C29    3 C21  C28  H12
CONECT      C23    3 C22  C24  H13
CONECT      C30    3 C20  C12  H14
CONECT      N19    2 C20  C18
CONECT      C18    3 C13  C17  N19
CONECT      C16    3 C15  C17  H15
CONECT      C14    3 C13  C15  H16
CONECT      C12    3 C13  C30  C11
CONECT      C11    3 C12  O31  N10
CONECT      O31    1 C11
CONECT      N10    3 C11  C9   H17
CONECT      C9     3 C8   N10  C32
CONECT      C32    3 C9   C33  H18
CONECT      C33    3 C6   C32  H19
CONECT      S3     4 C6   O4   O5   N2
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      N2     3 S3   C1   H20
CONECT      C1     3 N2   O34  C35
CONECT      O34    1 C1
CONECT      C35    4 C1   H21  H22  H23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C23
CONECT      H14    1 C30
CONECT      H15    1 C16
CONECT      H16    1 C14
CONECT      H17    1 N10
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 N2
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
END   
HET    4UC             58
HETNAM     4UC N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoli
HETNAM   2 4UC ne-4-carboxamide
FORMUL      4UC    C26 H23 N3 O5 S1

RESIDUE   4UD     18
CONECT      C3     3 C5   N1   H1
CONECT      C4     4 C5   C6   O2   H3
CONECT      C5     4 C3   C4   H4   H5
CONECT      C6     4 C4   C8   N7   H6
CONECT      C8     3 C6   O9   O10
CONECT      O9     2 C8   H7
CONECT      O10    1 C8
CONECT      N7     3 C6   H8   H9
CONECT      O2     2 C4   N1
CONECT      N1     2 C3   O2
CONECT      H1     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 O9
CONECT      H8     1 N7
CONECT      H9     1 N7
END   
HET    4UD             18
HETNAM     4UD (2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
FORMUL      4UD    C5 H8 N2 O3

RESIDUE   4UE     35
CONECT      C1     3 C2   C16  C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C5     3 C9   C6   C4
CONECT      N7     3 C8   C6   H3
CONECT      C9     3 C5   C8   H4
CONECT      C10    3 O11  O12  C8
CONECT      C14    4 C13  H5   H6   H7
CONECT      C15    3 C16  N19  H8
CONECT      C16    3 C1   C15  N17
CONECT      C18    3 N17  N19  H9
CONECT      C20    4 N17  H10  H11  H12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 C14  O12  H13  H14
CONECT      C8     3 N7   C9   C10
CONECT      C6     3 C3   C5   N7
CONECT      C4     3 C1   C5   H15
CONECT      N17    3 C16  C18  C20
CONECT      N19    2 C15  C18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 N7
CONECT      H4     1 C9
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C4
END   
HET    4UE             35
HETNAM     4UE ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxy
HETNAM   2 4UE late
FORMUL      4UE    C15 H15 N3 O2

RESIDUE   4UF     55
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   N7
CONECT      C8     3 C9   C10  N7
CONECT      C9     3 C5   C8   H4
CONECT      C10    3 C8   O12  O11
CONECT      C13    4 C14  O11  H5   H6
CONECT      C14    4 C13  H7   H8   H9
CONECT      C15    3 C2   C19  N16
CONECT      C18    3 C19  C21  N17
CONECT      C19    3 C15  C18  H10
CONECT      C20    4 N16  H11  H12  H13
CONECT      C21    3 C18  O23  N22
CONECT      O23    1 C21
CONECT      O33    1 C31
CONECT      C31    3 O33  O32  C28
CONECT      O32    2 C31  H14
CONECT      C28    3 C31  C27  C29
CONECT      C27    3 C28  C26  H15
CONECT      C26    3 C27  C25  H16
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C29  C25  H18
CONECT      C25    3 C26  C30  C24
CONECT      C24    4 C25  N22  H19  H20
CONECT      N22    3 C21  C24  H21
CONECT      N17    2 C18  N16
CONECT      N16    3 C15  C20  N17
CONECT      N7     3 C6   C8   H22
CONECT      O12    1 C10
CONECT      O11    2 C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 O32
CONECT      H15    1 C27
CONECT      H16    1 C26
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N22
CONECT      H22    1 N7
END   
HET    4UF             55
HETNAM     4UF 4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-
HETNAM   2 4UF pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
FORMUL      4UF    C24 H22 N4 O5

RESIDUE   4UG     29
CONECT      C6     4 C13  C27  H19  H20
CONECT      C11    4 C17  C24  N3   H21
CONECT      C13    4 C6   C25  H22  H23
CONECT      C15    3 C25  N4   O4
CONECT      C17    4 C11  C25  H24  H25
CONECT      C19    2 C24  N2
CONECT      C24    4 C11  C19  O3   H26
CONECT      C25    4 C13  C15  C17  H27
CONECT      C27    4 C6   N4   H28  H29
CONECT      N2     1 C19
CONECT      N3     3 C11  H30  H2
CONECT      N4     3 C15  C27  H31
CONECT      O3     2 C24  H32
CONECT      O4     1 C15
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 N3
CONECT      H31    1 N4
CONECT      H32    1 O3
CONECT      H2     1 N3
END   
HET    4UG             29
HETNAM     4UG (2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanyl
HETNAM   2 4UG idenepiperidin-3-yl]butanenitrile
FORMUL      4UG    C9 H15 N3 O2

RESIDUE   4UH    148
CONECT      C8     4 C7   C9   O5   H49
CONECT      C5     4 C6   C4   H45  H46
CONECT      C6     4 C5   C20  O4   H47
CONECT      C2     4 C4   C1   C3   H43
CONECT      C4     4 C5   C2   O12  H44
CONECT      N      3 C9   HN2  HN1
CONECT      C01    4 C02  H2   H3   H1
CONECT      C02    4 C01  C63  O03  H
CONECT      C04    3 C06  O03  O05
CONECT      C06    4 C04  C07  H4   H5
CONECT      C07    4 C06  C09  O08  H6
CONECT      C09    4 C07  C10  H8   H7
CONECT      C1     4 C2   C33  O1   H42
CONECT      C10    4 C09  C12  O11  H9
CONECT      C11    4 C15  C17  O7   H52
CONECT      C12    4 C10  C13  H10  H11
CONECT      C13    4 C12  C14  H13  H12
CONECT      C14    4 C13  C16  O15  H14
CONECT      C15    4 C11  C9   O6   H51
CONECT      C16    4 C14  C18  O17  H15
CONECT      C17    4 C11  H55  H54  H53
CONECT      C18    4 C16  C19  H17  H16
CONECT      C19    4 C18  C31  O20  H18
CONECT      C20    4 C6   C46  H56  H57
CONECT      C3     3 C2   O2   O3
CONECT      C31    4 C19  C32  H59  H58
CONECT      C32    4 C31  C33  O12  O8
CONECT      C33    4 C1   C32  H60  H61
CONECT      C46    4 C20  C47  H20  H19
CONECT      C47    4 C46  C48  H21  H62
CONECT      C48    4 C47  C49  H63  H22
CONECT      C49    4 C48  C50  H64  H23
CONECT      C50    4 C49  C51  H24  H65
CONECT      C51    4 C50  C52  H25  H66
CONECT      C52    4 C51  C53  H26  H67
CONECT      C53    4 C52  C54  H68  H27
CONECT      C54    3 C53  C55  H28
CONECT      C55    3 C54  C56  H29
CONECT      C56    4 C55  C57  H30  H69
CONECT      C57    3 C56  C58  H31
CONECT      C58    3 C57  C59  H32
CONECT      C59    4 C58  C60  C61  H33
CONECT      C60    4 C59  H36  H35  H34
CONECT      C61    4 C59  C63  O62  H37
CONECT      C63    4 C02  C61  C64  H38
CONECT      C64    4 C63  H40  H41  H39
CONECT      C7     4 C8   O4   O7   H48
CONECT      C9     4 C8   N    C15  H50
CONECT      O03    2 C02  C04
CONECT      O05    1 C04
CONECT      O08    2 C07  HO
CONECT      O1     2 C1   HO6
CONECT      O11    2 C10  HO1
CONECT      O12    2 C4   C32
CONECT      O15    2 C14  HO2
CONECT      O17    2 C16  HO3
CONECT      O2     2 C3   H70
CONECT      O20    2 C19  HO4
CONECT      O3     1 C3
CONECT      O4     2 C6   C7
CONECT      O5     2 C8   HO7
CONECT      O6     2 C15  HO8
CONECT      O62    2 C61  HO5
CONECT      O7     2 C11  C7
CONECT      O8     2 C32  HO9
CONECT      H49    1 C8
CONECT      H45    1 C5
CONECT      H46    1 C5
CONECT      H47    1 C6
CONECT      H43    1 C2
CONECT      H44    1 C4
CONECT      HN2    1 N
CONECT      HN1    1 N
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H1     1 C01
CONECT      H      1 C02
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H8     1 C09
CONECT      H7     1 C09
CONECT      H42    1 C1
CONECT      H9     1 C10
CONECT      H52    1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H13    1 C13
CONECT      H12    1 C13
CONECT      H14    1 C14
CONECT      H51    1 C15
CONECT      H15    1 C16
CONECT      H55    1 C17
CONECT      H54    1 C17
CONECT      H53    1 C17
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H18    1 C19
CONECT      H56    1 C20
CONECT      H57    1 C20
CONECT      H59    1 C31
CONECT      H58    1 C31
CONECT      H60    1 C33
CONECT      H61    1 C33
CONECT      H20    1 C46
CONECT      H19    1 C46
CONECT      H21    1 C47
CONECT      H62    1 C47
CONECT      H63    1 C48
CONECT      H22    1 C48
CONECT      H64    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C50
CONECT      H65    1 C50
CONECT      H25    1 C51
CONECT      H66    1 C51
CONECT      H26    1 C52
CONECT      H67    1 C52
CONECT      H68    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C54
CONECT      H29    1 C55
CONECT      H30    1 C56
CONECT      H69    1 C56
CONECT      H31    1 C57
CONECT      H32    1 C58
CONECT      H33    1 C59
CONECT      H36    1 C60
CONECT      H35    1 C60
CONECT      H34    1 C60
CONECT      H37    1 C61
CONECT      H38    1 C63
CONECT      H40    1 C64
CONECT      H41    1 C64
CONECT      H39    1 C64
CONECT      H48    1 C7
CONECT      H50    1 C9
CONECT      HO     1 O08
CONECT      HO6    1 O1
CONECT      HO1    1 O11
CONECT      HO2    1 O15
CONECT      HO3    1 O17
CONECT      H70    1 O2
CONECT      HO4    1 O20
CONECT      HO7    1 O5
CONECT      HO8    1 O6
CONECT      HO5    1 O62
CONECT      HO9    1 O8
END   
HET    4UH            148
HETNAM     4UH (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,22E,33S,35S,36R
HETNAM   2 4UH ,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)ox
HETNAM   3 4UH y]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13
HETNAM   4 4UH -oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,22-dien
HETNAM   5 4UH e-36-carboxylic acid
FORMUL      4UH    C47 H83 N1 O17

RESIDUE   4UI     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F1
CONECT      N1     3 C5   C7   C17
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 N1   C8   C9
CONECT      C8     3 C6   C7   S1
CONECT      C9     4 C7   C10  H4   H5
CONECT      C10    4 C9   C11  S1   H6
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      N2     3 C22  O2   H12
CONECT      C17    4 N1   C18  H13  H14
CONECT      C18    3 C17  C21  S2
CONECT      C19    3 C20  C22  S2
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C18  C20  H16
CONECT      C22    3 N2   C19  O1
CONECT      O1     1 C22
CONECT      S1     2 C8   C10
CONECT      F1     1 C2
CONECT      S2     2 C18  C19
CONECT      O2     2 N2   H21
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 N2
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H21    1 O2
CONECT      H15    1 C20
CONECT      H16    1 C21
END   
HET    4UI             46
HETNAM     4UI 5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]i
HETNAM   2 4UI ndol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
FORMUL      4UI    C22 H17 F N2 O2 S2

RESIDUE   4UJ     32
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   H2
CONECT      C1     3 S    C    H3
CONECT      N1     3 C3   C2   H4
CONECT      C5     3 C6   C4   CL
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 N1   C4   O
CONECT      C2     3 N1   S    N
CONECT      CL     1 C5
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C4   C8   H6
CONECT      O      1 C3
CONECT      S      2 C1   C2
CONECT      N      2 C2   C
CONECT      C      3 C1   N    C10
CONECT      C10    3 C    C15  C11
CONECT      C15    3 C10  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
END   
HET    4UJ             32
HETNAM     4UJ 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
FORMUL      4UJ    C16 H11 Cl1 N2 O1 S1

RESIDUE   4UK     52
CONECT      O1     1 C17
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   CL
CONECT      C1     3 N1   C2   H2
CONECT      N1     3 C1   C    H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   C8
CONECT      C2     3 C1   C3   N
CONECT      F1     1 C21
CONECT      C21    4 F1   F    C11  H6
CONECT      F      1 C21
CONECT      C11    3 C21  C12  C10
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C16  C15
CONECT      C16    4 C14  N3   H9   H10
CONECT      N3     3 C16  C17  H11
CONECT      C17    3 O1   N3   C18
CONECT      C18    4 C17  C20  C19  H12
CONECT      C20    4 C18  H13  H14  H15
CONECT      C19    4 C18  H16  H17  H18
CONECT      C15    3 C14  C10  H19
CONECT      C10    3 C11  C15  C9
CONECT      C9     3 C10  O    N2
CONECT      O      1 C9
CONECT      N2     3 C9   C    H20
CONECT      C      3 N1   N2   N
CONECT      N      2 C2   C
CONECT      C8     3 C7   C3   H22
CONECT      CL     1 C6
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C21
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 N3
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C15
CONECT      H20    1 N2
CONECT      H22    1 C8
END   
HET    4UK             52
HETNAM     4UK N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluorometh
HETNAM   2 4UK yl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
FORMUL      4UK    C22 H21 Cl1 F2 N4 O2

RESIDUE   4UL     57
CONECT      O1     1 C18
CONECT      C7     3 C6   C8   C10
CONECT      C6     3 C7   C5   H1
CONECT      C1     3 N1   C3   C2
CONECT      N1     3 C1   C    H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 C1   C4   N
CONECT      C2     4 C1   H4   H5   H6
CONECT      F4     1 C22
CONECT      C22    4 F4   F3   C13  H7
CONECT      F3     1 C22
CONECT      C13    3 C22  N3   C12
CONECT      N3     2 C13  C14
CONECT      C14    3 N3   C15  H8
CONECT      C15    3 C14  C17  C16
CONECT      C17    4 C15  N4   H9   H10
CONECT      N4     3 C17  C18  H11
CONECT      C18    3 O1   N4   C19
CONECT      C19    4 C18  C21  C20  H12
CONECT      C21    4 C19  H13  H14  H15
CONECT      C20    4 C19  H16  H17  H18
CONECT      C16    3 C15  C12  H19
CONECT      C12    3 C13  C16  C11
CONECT      C11    3 C12  O    N2
CONECT      O      1 C11
CONECT      N2     3 C11  C    H20
CONECT      C      3 N1   N2   N
CONECT      N      2 C3   C
CONECT      C9     3 C4   C8   H22
CONECT      C8     3 C7   C9   H23
CONECT      C10    4 C7   F2   F1   F
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      F      1 C10
CONECT      H1     1 C6
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C22
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 N4
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C16
CONECT      H20    1 N2
CONECT      H22    1 C9
CONECT      H23    1 C8
END   
HET    4UL             57
HETNAM     4UL 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}
HETNAM   2 4UL -N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-
HETNAM   3 4UL 2-yl}pyridine-3-carboxamide
FORMUL      4UL    C23 H22 F5 N5 O2

RESIDUE   4UM     29
CONECT      C10    3 C7   O12  O13
CONECT      C11    3 C8   N14  O15
CONECT      C16    4 C17  O12  H1   H2
CONECT      C17    4 C16  H3   H4   H5
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   H6
CONECT      C4     3 C1   C8   H7
CONECT      N5     3 C2   C7   H8
CONECT      C6     3 C2   C9   H9
CONECT      C7     3 C10  C3   N5
CONECT      C8     3 C11  C4   C9
CONECT      C9     3 C6   C8   H10
CONECT      O12    2 C10  C16
CONECT      O13    1 C10
CONECT      N14    3 C11  H11  H12
CONECT      O15    1 C11
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 N5
CONECT      H9     1 C6
CONECT      H10    1 C9
CONECT      H11    1 N14
CONECT      H12    1 N14
END   
HET    4UM             29
HETNAM     4UM ethyl 5-carbamoyl-1H-indole-2-carboxylate
FORMUL      4UM    C12 H12 N2 O3

RESIDUE   4UN     53
CONECT      O16    1 S13
CONECT      S13    4 O16  O14  O15  N8
CONECT      O14    1 S13
CONECT      O15    2 S13  H15
CONECT      N8     3 S13  C4   HN8
CONECT      C4     3 N8   C5   C1
CONECT      C5     3 C4   C2   H5
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C49
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C4   C3   H1
CONECT      C49    4 C6   C10 H491 H492
CONECT      C10    4 C49  C17  C18  C19
CONECT      C17    3 C10  N22  N23
CONECT      N22    2 C17  O29
CONECT      O29    2 N22  C27
CONECT      C27    3 O29  C28  N23
CONECT      C28    4 C27 H281 H282 H283
CONECT      N23    2 C17  C27
CONECT      C18    3 C10  N20  N21
CONECT      N20    2 C18  O25
CONECT      O25    2 N20  C26
CONECT      C26    3 O25  C24  N21
CONECT      C24    4 C26 H241 H242 H243
CONECT      N21    2 C18  C26
CONECT      C19    4 C10  C36 H191 H192
CONECT      C36    3 C19  C40  C41
CONECT      C40    3 C36  C43  H40
CONECT      C43    3 C40  C39  H43
CONECT      C39    3 C43  C42  H39
CONECT      C42    3 C39  C41  H42
CONECT      C41    3 C36  C42  H41
CONECT      H15    1 O15
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H41    1 C41
END   
HET    4UN             53
HETNAM     4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROP
HETNAM   2 4UN YL]PHENYL}SULFAMIC ACID
FORMUL      4UN    C21 H21 N5 O5 S1

RESIDUE   4UO     32
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H5
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      O5'    2 C5'  H8
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C1'  C3'  O2'  H11
CONECT      O2'    2 C2'  H12
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C8
CONECT      H4     1 C1'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 O5'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
END   
HET    4UO             32
HETSYN     4UO Xanthosine
HETNAM     4UO 2,3-dihydroxanthosine
FORMUL      4UO    C10 H12 N4 O6

RESIDUE   4UP     38
CONECT      N2     3 C1   H1   H2
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   H3
CONECT      C2     3 C1   C11  C3
CONECT      C11    3 C2   C10  H4
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C12
CONECT      C6     3 C5   C7   H9
CONECT      C12    4 C7   C13  O    H10
CONECT      C13    4 C12  O    C14  H11
CONECT      O      2 C12  C13
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H12
CONECT      C18    3 C19  C17  H13
CONECT      C17    3 C18  C16  H14
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C11
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C6
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C16
CONECT      H16    1 C15
END   
HET    4UP             38
HETNAM     4UP 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximid
HETNAM   2 4UP amide
FORMUL      4UP    C19 H16 N2 O1

RESIDUE   4UQ     83
CONECT      C13    3 C16  C12  C14
CONECT      C16    3 C13  N17  O18
CONECT      C15    3 C10  C14  H1
CONECT      C19    4 C20  N17  H2   H3
CONECT      C20    4 C19  O21  H4   H5
CONECT      C22    4 C23  O21  H6   H7
CONECT      C23    4 C22  N17  H8   H9
CONECT      C11    3 C12  C10  H10
CONECT      C12    3 C13  C11  H11
CONECT      C34    3 C32  C35  C39
CONECT      C27    4 C26  C28  N31  H12
CONECT      N1     3 C3   C26  C30
CONECT      N2     2 C3   C7
CONECT      C3     3 N1   N2   C4
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 N2   C6   N9
CONECT      C8     3 C6   N24  O25
CONECT      N9     3 C7   C10  H15
CONECT      C10    3 C15  C11  N9
CONECT      C14    3 C13  C15  H16
CONECT      N17    3 C16  C19  C23
CONECT      O18    1 C16
CONECT      O21    2 C20  C22
CONECT      N24    3 C8   H17  H18
CONECT      O25    1 C8
CONECT      C26    4 C27  N1   H19  H20
CONECT      C28    4 C27  C29  H21  H22
CONECT      C29    4 C28  C30  H23  H24
CONECT      C30    4 N1   C29  H25  H26
CONECT      N31    3 C27  C32  H27
CONECT      C32    3 C34  N31  O33
CONECT      O33    1 C32
CONECT      C35    3 C34  C36  H28
CONECT      C36    3 C35  C37  H29
CONECT      C37    3 C36  C38  C40
CONECT      C38    3 C37  C39  H30
CONECT      C39    3 C34  C38  H31
CONECT      C40    4 C37  C41  C42  C43
CONECT      C41    4 C40  H32  H33  H34
CONECT      C42    4 C40  H35  H36  H37
CONECT      C43    4 C40  H38  H39  H40
CONECT      H1     1 C15
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C27
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 N9
CONECT      H16    1 C14
CONECT      H17    1 N24
CONECT      H18    1 N24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 N31
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C38
CONECT      H31    1 C39
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C42
CONECT      H36    1 C42
CONECT      H37    1 C42
CONECT      H38    1 C43
CONECT      H39    1 C43
CONECT      H40    1 C43
END   
HET    4UQ             83
HETNAM     4UQ 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2
HETNAM   2 4UQ -{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-ca
HETNAM   3 4UQ rboxamide
FORMUL      4UQ    C33 H40 N6 O4

RESIDUE   4UR     69
CONECT      C21    4 C22  C19  O31 H211
CONECT      C22    4 C21  O23 H221 H222
CONECT      C28    4 C11  O27  C29 H281
CONECT      N01    3 C02 H012 H011
CONECT      C02    3 N01  N03  N45
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N08
CONECT      C05    3 C04  N06  C43
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08 H071
CONECT      N08    3 C04  C07  C09
CONECT      C09    4 N08  O10  C29 H091
CONECT      O10    2 C09  C11
CONECT      C11    4 C28  O10  C12 H111
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  P14
CONECT      P14    4 O13  O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    2 P14  H1
CONECT      O17    2 P14  C18
CONECT      C18    4 O17  C19  C32 H181
CONECT      C19    4 C21  C18  O20 H191
CONECT      O20    2 C19 H201
CONECT      O23    2 C22  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24  H2
CONECT      O27    2 C28  P24
CONECT      C29    4 C28  C09  O30 H291
CONECT      O30    2 C29 H301
CONECT      O31    2 C21  C32
CONECT      C32    4 C18  O31  N33 H321
CONECT      N33    3 C32  C34  C42
CONECT      C34    3 N33  N35 H341
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  C37  C42
CONECT      C37    3 C36  N38  N39
CONECT      N38    3 C37 H381 H382
CONECT      N39    2 C37  C40
CONECT      C40    3 N39  N41 H401
CONECT      N41    2 C40  C42
CONECT      C42    3 N33  C36  N41
CONECT      C43    3 C05  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C02  C43 H451
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H012    1 N01
CONECT     H011    1 N01
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H1     1 O16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 O20
xxCONECT      H2     1 O26
CONECT     H291    1 C29
CONECT     H301    1 O30
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H381    1 N38
CONECT     H382    1 N38
CONECT     H401    1 C40
CONECT     H451    1 N45
END   
HET    4UR             69
HETSYN     4UR 2-amino-9-[(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(6
HETSYN   2 4UR -amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-diox
HETSYN   3 4UR idooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10
HETSYN   4 4UR ]pentaoxadiphosphacyclotetradecin-14-yl]-1,9-dihydro-6H
HETSYN   5 4UR -purin-6-one
HETNAM     4UR 3'2'-cGAMP
FORMUL      4UR    C20 H24 N10 O13 P2

RESIDUE   4US     55
CONECT      C13    3 C12  C9   H8
CONECT      C18    4 C19  N4   H14  H13
CONECT      C17    4 C16  N4   H12  H11
CONECT      C16    4 C17  N3   H10  H9
CONECT      C15    3 C21  C3   C25
CONECT      C19    4 C18  N3   H16  H15
CONECT      C20    4 N4   H18  H17  H19
CONECT      C21    3 C15  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C11    3 C12  C10  C14
CONECT      C12    3 C13  C11  H7
CONECT      C1     3 C2   C6   N2
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C15  C2   C4
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   H3   H4
CONECT      N2     3 C1   C8   H5
CONECT      C8     3 N2   C9   C10
CONECT      C9     3 C13  C2   C8
CONECT      C10    3 C11  C8   H6
CONECT      C14    3 C11  O2   N3
CONECT      O2     1 C14
CONECT      N3     3 C16  C19  C14
CONECT      N4     3 C18  C17  C20
CONECT      C25    3 C15  C24  CL1
CONECT      CL1    1 C25
CONECT      H8     1 C13
CONECT      H14    1 C18
CONECT      H13    1 C18
CONECT      H12    1 C17
CONECT      H11    1 C17
CONECT      H10    1 C16
CONECT      H9     1 C16
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT      H18    1 C20
CONECT      H17    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H7     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 N2
CONECT      H6     1 C10
END   
HET    4US             55
HETNAM     4US 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]
HETNAM   2 4US -9H-carbazole-1-carboxamide
FORMUL      4US    C25 H23 Cl1 N4 O2

RESIDUE   4UT     63
CONECT      C10    3 C09  C11  C31
CONECT      C17    3 N16  C18  C30
CONECT      C20    3 C21  C19  C27
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C21  C23  H2
CONECT      C24    3 C23  O25  C27
CONECT      C26    4 O25  H3   H4   H5
CONECT      C28    3 C19  C29  H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    4 C01  N03  H10  H11
CONECT      N03    3 C02  C04  C34
CONECT      C04    4 N03  C05  H13  H14
CONECT      C05    4 C04  N06  H15  H16
CONECT      N06    3 C05  C07  C33
CONECT      C07    3 N06  C08  C32
CONECT      C08    3 C07  C09  H17
CONECT      C09    3 C10  C08  H18
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H19
CONECT      C14    3 N13  N15  C30
CONECT      N15    3 C14  N16  H20
CONECT      N16    2 C17  N15
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C20  C28  C18
CONECT      C23    3 C22  C24  H22
CONECT      O25    2 C24  C26
CONECT      C27    3 C20  C24  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C17  C14  C29
CONECT      C31    3 C10  C32  H25
CONECT      C32    3 C07  C31  H26
CONECT      C33    4 N06  C34  H27  H28
CONECT      C34    4 N03  C33  H29  H30
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 C05
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 N13
CONECT      H20    1 N15
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
END   
HET    4UT             63
HETNAM     4UT 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-ind
HETNAM   2 4UT azol-3-yl]benzamide
FORMUL      4UT    C27 H29 N5 O2

RESIDUE   4UU     54
CONECT      C2     3 N3   N1   H1
CONECT      O34    1 CAR
CONECT      CAR    3 O34  CAQ  O2P
CONECT      CAQ    3 CAR  CAP  H2
CONECT      CAP    3 CAQ  CAK  H3
CONECT      CAK    3 CAP  CAJ  CAH
CONECT      CAJ    3 CAK  CAD  H4
CONECT      CAD    3 CAJ  CAC  H5
CONECT      CAH    3 CAK  CAS  H6
CONECT      CAS    4 CAH  CAC  H7   H8
CONECT      CAC    3 CAD  CAS  OBF
CONECT      OBF    1 CAC
CONECT      O2P    2 CAR  P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    2 P    H9
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H10  H11
CONECT      C4'    4 C5'  C3'  O4'  H12
CONECT      C3'    4 C4'  O3'  C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      C2'    4 C3'  O2'  C1'  H15
CONECT      O2'    2 C2'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H17
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      C8     3 N9   N7   H18
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H19  H20
CONECT      H1     1 C2
CONECT      H2     1 CAQ
CONECT      H3     1 CAP
CONECT      H4     1 CAJ
CONECT      H5     1 CAD
CONECT      H6     1 CAH
CONECT      H7     1 CAS
CONECT      H8     1 CAS
xxCONECT      H9     1 O1P
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 C4'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C1'
CONECT      H18    1 C8
CONECT      H19    1 N6
CONECT      H20    1 N6
END   
HET    4UU             54
HETNAM     4UU 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl
HETNAM   2 4UU )prop-2-enoyl]oxy}phosphoryl]adenosine
FORMUL      4UU    C19 H20 N5 O9 P1

RESIDUE   4UV     53
CONECT      O1P    2 P    H1
CONECT      P      4 O1P  O3P  O2P  O5'
CONECT      O3P    1 P
CONECT      O2P    2 P    CAR
CONECT      CAR    3 O2P  CAQ  O34
CONECT      CAQ    3 CAR  CAP  H2
CONECT      CAP    3 CAQ  CAK  H3
CONECT      CAK    3 CAP  CAH  CAJ
CONECT      CAH    3 CAK  CAS  H4
CONECT      CAS    3 CAH  CAC  H5
CONECT      CAC    3 CAS  OBF  CAD
CONECT      OBF    1 CAC
CONECT      CAD    3 CAC  O35  CAJ
CONECT      O35    1 CAD
CONECT      CAJ    3 CAK  CAD  H6
CONECT      O34    1 CAR
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H7   H8
CONECT      C4'    4 C5'  O4'  C3'  H9
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H10
CONECT      C2'    4 C1'  O2'  C3'  H11
CONECT      O2'    2 C2'  H12
CONECT      C3'    4 C4'  C2'  O3'  H13
CONECT      O3'    2 C3'  H14
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H15
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H16  H17
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H18
CONECT      N3     2 C4   C2
xxCONECT      H1     1 O1P
CONECT      H2     1 CAQ
CONECT      H3     1 CAP
CONECT      H4     1 CAH
CONECT      H5     1 CAS
CONECT      H6     1 CAJ
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C4'
CONECT      H10    1 C1'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C8
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 C2
END   
HET    4UV             53
HETNAM     4UV 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)pr
HETNAM   2 4UV op-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine
FORMUL      4UV    C19 H18 N5 O10 P1

RESIDUE   4UW     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      C6     3 N1   C5   N6
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N9   N3
CONECT      C8     3 N9   N7   H2
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H3
CONECT      O2P    2 P    CAR
CONECT      CAR    3 O2P  CAQ  O34
CONECT      CAQ    3 CAR  CAP  H4
CONECT      CAP    3 CAQ  CAK  H5
CONECT      CAK    3 CAP  CAH  CAJ
CONECT      CAH    3 CAK  CAS  H6
CONECT      CAS    4 CAH  CAC  H7   H8
CONECT      CAC    3 CAS  OBF  CAD
CONECT      OBF    1 CAC
CONECT      CAD    3 CAC  O35  CAJ
CONECT      O35    2 CAD  C36
CONECT      C36    4 O35  H9   H10  H11
CONECT      CAJ    3 CAK  CAD  H12
CONECT      O34    1 CAR
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H13  H14
CONECT      C4'    4 C5'  O4'  C3'  H15
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H16
CONECT      C2'    4 C1'  O2'  C3'  H17
CONECT      O2'    2 C2'  H18
CONECT      C3'    4 C4'  C2'  O3'  H19
CONECT      O3'    2 C3'  H20
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H21  H22
CONECT      N3     2 C2   C4
CONECT      H1     1 C2
CONECT      H2     1 C8
xxCONECT      H3     1 O1P
CONECT      H4     1 CAQ
CONECT      H5     1 CAP
CONECT      H6     1 CAH
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C36
CONECT      H12    1 CAJ
CONECT      H13    1 C5'
CONECT      H14    1 C5'
CONECT      H15    1 C4'
CONECT      H16    1 C1'
CONECT      H17    1 C2'
CONECT      H18    1 O2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 N6
CONECT      H22    1 N6
END   
HET    4UW             58
HETNAM     4UW 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5
HETNAM   2 4UW -dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
FORMUL      4UW    C20 H22 N5 O10 P1

RESIDUE   4UX     80
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   C7   C3
CONECT      C4     3 C3   C5   H3
CONECT      C6     3 C7   C5   H4
CONECT      C7     3 C2   C6   H5
CONECT      O10    1 S8
CONECT      N11    3 C16  S8   C12
CONECT      C13    4 C14  C15  C12  H6
CONECT      C14    4 C13  H7   H8   H9
CONECT      C15    4 C13  H10  H11  H12
CONECT      C16    4 N11  C17  H13  H14
CONECT      C17    4 C16  O18  C19  H15
CONECT      O18    2 C17  H16
CONECT      C21    3 N20  O22  O23
CONECT      O28    2 C29  C27
CONECT      C29    4 O28  C30  H17  H18
CONECT      C30    4 C29  C31  N51  H19
CONECT      C31    4 C30  C24  C27  H20
CONECT      C32    4 C19  C38  H21  H22
CONECT      C3     3 C2   C4   H23
CONECT      C5     3 C4   C6   S8
CONECT      S8     4 O10  N11  C5   O9
CONECT      O9     1 S8
CONECT      C12    4 N11  C13  H24  H25
CONECT      C19    4 C17  C32  N20  H26
CONECT      N20    3 C21  C19  H27
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 C31  O23  C25  H28
CONECT      C25    4 C24  O26  H29  H30
CONECT      O26    2 C25  C27
CONECT      C27    4 O28  C31  O26  H31
CONECT      C33    3 C34  C38  H32
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C34  C36  H34
CONECT      C36    3 C35  C37  H35
CONECT      C37    3 C36  C38  H36
CONECT      C38    3 C32  C33  C37
CONECT      N51    3 C30  C52  H37
CONECT      C52    4 N51  H39  H40  H41
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 O18
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C3
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C19
CONECT      H27    1 N20
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C37
CONECT      H37    1 N51
CONECT      H39    1 C52
CONECT      H40    1 C52
CONECT      H41    1 C52
END   
HET    4UX             80
HETNAM     4UX (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]fura
HETNAM   2 4UX n-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpr
HETNAM   3 4UX opyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
FORMUL      4UX    C28 H40 N4 O7 S1

RESIDUE   4UY     82
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C16    4 N11  C17  H14  H15
CONECT      C17    4 C16  O18  C19  H16
CONECT      O18    2 C17  H17
CONECT      C19    4 C17  N20  C32  H18
CONECT      N20    3 C19  C21  H19
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H20
CONECT      C25    4 C24  O26  H21  H22
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H23
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H24  H25
CONECT      C30    4 C29  C31  N41  H26
CONECT      C31    4 C24  C27  C30  H27
CONECT      N41    3 C30  C42  H28
CONECT      C42    4 N41  H30  H31  H32
CONECT      C32    4 C19  C38  H33  H34
CONECT      C33    3 C34  C38  H35
CONECT      C34    3 C33  C35  H36
CONECT      C35    3 C34  C36  H37
CONECT      C36    3 C35  C37  H38
CONECT      C37    3 C36  C38  H39
CONECT      C38    3 C32  C33  C37
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H40  H41  H42
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 O18
CONECT      H18    1 C19
CONECT      H19    1 N20
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 N41
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C40
END   
HET    4UY             82
HETNAM     4UY (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]fura
HETNAM   2 4UY n-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl
HETNAM   3 4UY ](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      4UY    C29 H41 N3 O8 S1

RESIDUE   4UZ     41
CONECT      C3     4 C2   C4   O3   H3
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C3   C5   O4   H4
CONECT      N2     3 C2   C13 HN21
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O6     2 C6   HO6
CONECT      C13    3 N2   O14  O15
CONECT      O14    2 C13  C16
CONECT      O15    1 C13
CONECT      C16    4 O14  C17  H13  H14
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C17  C21  H19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HN21    1 N2
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO6    1 O6
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
END   
HET    4UZ             41
HETSYN     4UZ N-[(benzyloxy)carbonyl]-beta-D-glucosamine; 2-{[(benzyl
HETSYN   2 4UZ oxy)carbonyl]amino}-2-deoxy-beta-D-glucose; 2-{[(benzyl
HETSYN   3 4UZ oxy)carbonyl]amino}-2-deoxy-D-glucose; 2-{[(benzyloxy)c
HETSYN   4 4UZ arbonyl]amino}-2-deoxy-glucose
HETNAM     4UZ 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyra
HETNAM   2 4UZ nose
FORMUL      4UZ    C14 H19 N1 O7

RESIDUE   4V0     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H7
CONECT      CE1    3 CD1  NZ1  H8
CONECT      NZ1    2 CE1  CZ2
CONECT      CZ2    3 NZ1  CE2  H9
CONECT      CE2    4 CZ2  CD2  H10  H11
CONECT      CD2    3 CG   CE2  H12
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD1
CONECT      H8     1 CE1
CONECT      H9     1 CZ2
CONECT      H10    1 CE2
CONECT      H11    1 CE2
CONECT      H12    1 CD2
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    4V0             25
HETNAM     4V0 3-(3H-azepin-5-yl)-L-alanine
FORMUL      4V0    C9 H12 N2 O2

RESIDUE   4V1     43
CONECT      N1     2 C6   C2
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   CAO
CONECT      C6     3 N1   C5   SAH
CONECT      CAA    4 CAB  H2   H3   H4
CONECT      CAB    3 CAA  CAC  CAW
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAW    3 CAB  OAX  CAU
CONECT      OAX    2 CAW  H6
CONECT      CAU    3 CAW  CAV  CAT
CONECT      CAV    4 CAU  H7   H8   H9
CONECT      CAT    3 CAU  CAD  H10
CONECT      CAD    3 CAC  CAT  C2
CONECT      C2     3 N1   N3   CAD
CONECT      SAH    2 C6   CAI
CONECT      CAI    3 SAH  CAJ  CAO
CONECT      CAJ    4 CAI  NAK  H11  H12
CONECT      NAK    3 CAJ  CAL  CAM
CONECT      CAL    4 NAK  H14  H15  H16
CONECT      CAM    4 NAK  CAN  H17  H18
CONECT      CAN    4 CAM  CAO  H19  H20
CONECT      CAO    3 C5   CAI  CAN
CONECT      O4     1 C4
CONECT      H1     1 N3
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAC
CONECT      H6     1 OAX
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAT
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
END   
HET    4V1             43
HETNAM     4V1 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetra
HETNAM   2 4V1 hydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      4V1    C18 H19 N3 O2 S1

RESIDUE   4V2     19
CONECT      OAA    2 CAJ  HAA
CONECT      CAJ    3 OAA  CAF  CAD
CONECT      CAF    3 CAJ  CAL  HAF
CONECT      CAD    3 CAJ  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAL  HAE
CONECT      CAL    3 CAF  CAE  CAM
CONECT      CAM    3 CAL  OAI  NAH
CONECT      OAI    2 CAM  CAK
CONECT      NAH    2 CAM  NAG
CONECT      NAG    2 NAH  CAK
CONECT      CAK    3 OAI  NAG  SAB
CONECT      SAB    2 CAK  HAB
CONECT      HAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAB    1 SAB
END   
HET    4V2             19
HETNAM     4V2 3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL
FORMUL      4V2    C8 H6 N2 O2 S1

RESIDUE   4V3     46
CONECT      C10    4 C05  O12  H1   H2
CONECT      C13    3 N07  O14  O15
CONECT      C01    4 C02  C06  O09  H3
CONECT      C02    4 C01  C03  N07  H4
CONECT      C03    4 C02  O04  O11  H5
CONECT      O04    2 C03  C05
CONECT      C05    4 C10  O04  C06  H6
CONECT      C06    4 C01  C05  O08  H7
CONECT      N07    3 C13  C02  H8
CONECT      O08    2 C06  H9
CONECT      O09    2 C01  H10
CONECT      O11    2 C03  H11
CONECT      O12    2 C10  H12
CONECT      O14    2 C13  C16
CONECT      O15    1 C13
CONECT      C16    4 O14  C17  H13  H14
CONECT      C17    3 C16  C18  S21
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  S21  C25
CONECT      S21    4 C17  C20  O26  O27
CONECT      C22    3 C19  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C20  C24  H19
CONECT      O26    1 S21
CONECT      O27    1 S21
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 N07
CONECT      H9     1 O08
CONECT      H10    1 O09
CONECT      H11    1 O11
CONECT      H12    1 O12
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
END   
HET    4V3             46
HETNAM     4V3 2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]
HETNAM   2 4V3 carbonyl}amino)-beta-D-glucopyranose
FORMUL      4V3    C16 H19 N1 O9 S1

RESIDUE   4V4     48
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C11  H09 H09A
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 N17  H17 H17A H17B
CONECT      N17    3 C15  C17  C18
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  H21 H21A H21B
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    4V4             48
HETNAM     4V4 N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1
HETNAM   2 4V4 ,N2-dimethylethane-1,2-diamine
FORMUL      4V4    C18 H26 N4

RESIDUE   4V5     44
CONECT      C21    3 C20  C22  H1A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C3   C5   O4   H4
CONECT      N2     3 C2   C13 HN21
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O6     2 C6   HO6
CONECT      C13    3 N2   C14  O15
CONECT      C14    4 C13  C16  H14  H15
CONECT      O15    1 C13
CONECT      C16    4 C14  C17  H16  H17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  O23
CONECT      C22    3 C21  C17  H20
CONECT      O23    2 C20  H21
CONECT      H1A    1 C21
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HN21    1 N2
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO6    1 O6
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C22
CONECT      H21    1 O23
END   
HET    4V5             44
HETSYN     4V5 N-[3-(4-hydroxyphenyl)propanoyl]-alpha-D-glucosamine; 2
HETSYN   2 4V5 -deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-
HETSYN   3 4V5 glucose; 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino
HETSYN   4 4V5 }-D-glucose; 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]a
HETSYN   5 4V5 mino}-glucose
HETNAM     4V5 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D
HETNAM   2 4V5 -glucopyranose
FORMUL      4V5    C15 H21 N1 O7

RESIDUE   4V6     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   CL1
CONECT      S1     4 C2   N1   O1   O2
CONECT      N1     3 S1   C7   C10
CONECT      C7     4 N1   N2   C9   H4
CONECT      N2     3 C3   C7   C8
CONECT      CL1    1 C6
CONECT      C8     4 N2   H5   H6   H7
CONECT      C9     4 C7   H8   H9   H10
CONECT      C10    4 N1   H11  H12  H13
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
END   
HET    4V6             29
HETSYN     4V6 BPAM-321
HETNAM     4V6 (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benz
HETNAM   2 4V6 othiadiazine 1,1-dioxide
FORMUL      4V6    C10 H13 Cl1 N2 O2 S1

RESIDUE   4V7     61
CONECT      N      2 C2   C3
CONECT      C      3 C1   C4   H3
CONECT      O      2 C7   H7
CONECT      F1     1 C1
CONECT      C1     3 C    F1   C2
CONECT      C2     3 N    C1   H4
CONECT      C3     3 N    N1   C4
CONECT      N1     3 C3   C6   H
CONECT      C6     3 N1   C7   C5
CONECT      C7     4 O    C6   H6   H5
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C    C3   C5
CONECT      C8     3 C5   N3   N2
CONECT      N3     2 C8   C11
CONECT      C11    3 N3   C10  N4
CONECT      C10    3 C11  F    C9
CONECT      F      1 C10
CONECT      C9     3 C10  N2   H8
CONECT      N2     2 C8   C9
CONECT      N4     3 C11  C12  H9
CONECT      C12    4 N4   C17  C13  H1
CONECT      C17    4 C12  C16  H16  H17
CONECT      C16    4 C17  C15  N5   H2
CONECT      C15    4 C16  C14  H15  H14
CONECT      C14    4 C15  C13  H13  H12
CONECT      C13    4 C12  C14  H10  H11
CONECT      N5     3 C16  C18  H18
CONECT      C18    3 N5   O1   N6
CONECT      O1     1 C18
CONECT      N6     3 C18  C22  C19
CONECT      C22    4 N6   C21  H26  H25
CONECT      C21    4 C22  C20  H24  H23
CONECT      C20    4 C21  C19  H22  H21
CONECT      C19    4 N6   C20  H20  H19
CONECT      H3     1 C
CONECT      H7     1 O
CONECT      H4     1 C2
CONECT      H      1 N1
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H8     1 C9
CONECT      H9     1 N4
CONECT      H1     1 C12
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H2     1 C16
CONECT      H15    1 C15
CONECT      H14    1 C15
CONECT      H13    1 C14
CONECT      H12    1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H18    1 N5
CONECT      H26    1 C22
CONECT      H25    1 C22
CONECT      H24    1 C21
CONECT      H23    1 C21
CONECT      H22    1 C20
CONECT      H21    1 C20
CONECT      H20    1 C19
CONECT      H19    1 C19
END   
HET    4V7             61
HETNAM     4V7 N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1
HETNAM   2 4V7 H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclo
HETNAM   3 4V7 hexyl]pyrrolidine-1-carboxamide
FORMUL      4V7    C23 H27 F2 N7 O2

RESIDUE   4V8     50
CONECT      C2     3 C3   N1   C10
CONECT      C3     3 C2   C4   C6
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  N13  H2
CONECT      C14    3 C15  N13  H3
CONECT      C15    3 C14  C10  H4
CONECT      C16    3 C17  C21  N7
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  N19  H6
CONECT      C20    3 C21  N19  O22
CONECT      C21    3 C16  C20  H7
CONECT      C23    4 C24  N19  H8   H9
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C26  C28  H12
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C24  C28  H14
CONECT      N1     3 C2   N5   H15
CONECT      C4     3 C3   N5   C9
CONECT      N5     2 N1   C4
CONECT      C6     4 C3   N7   H16  H17
CONECT      N7     3 C16  C6   C8
CONECT      C8     4 N7   C9   H18  H19
CONECT      C9     4 C4   C8   H20  H21
CONECT      C10    3 C2   C11  C15
CONECT      N13    2 C12  C14
CONECT      N19    3 C18  C20  C23
CONECT      O22    1 C20
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 N1
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C9
END   
HET    4V8             50
HETNAM     4V8 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyra
HETNAM   2 4V8 zolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
FORMUL      4V8    C23 H21 N5 O1

RESIDUE   4V9     37
CONECT      C1     3 N1   C5   N2
CONECT      C2     3 C3   N2   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  C7   N4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  F
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  H6
CONECT      F      1 C15
CONECT      C7     3 C11  C6   C8
CONECT      C6     4 C7   N1   H7   H8
CONECT      N4     3 C11  N3   H9
CONECT      N3     2 N4   C8
CONECT      C8     3 C7   N3   C9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   N1   H12  H13
CONECT      N1     3 C1   C6   C10
CONECT      C5     3 C1   C4   H14
CONECT      C4     3 C3   C5   H15
CONECT      N2     2 C1   C2
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 N4
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C5
CONECT      H15    1 C4
END   
HET    4V9             37
HETNAM     4V9 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-
HETNAM   2 4V9 2H-pyrazolo[4,3-c]pyridine
FORMUL      4V9    C17 H15 F1 N4

RESIDUE   4VA     48
CONECT      F      1 C28
CONECT      CL     1 C18
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N5   C15  H3
CONECT      N5     4 C3   C8   HN5 HN5A
CONECT      C8     4 N5   C10  C11  H8
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 HN14 HN1A
CONECT      C15    3 C3   C16  C28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL   C17  C20
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 F    C15  C20
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    4VA             48
HETNAM     4VA (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphen
HETNAM   2 4VA yl)propyl]-4-oxobutan-2-aminium
FORMUL      4VA    C19 H23 Cl1 F1 N2 O2 1+

RESIDUE   4VB     37
CONECT      C2     3 C3   N1   C10
CONECT      C3     3 C2   C4   C6
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  N13  H2
CONECT      C14    3 C15  N13  H3
CONECT      C15    3 C14  C10  H4
CONECT      C16    3 C17  C21  N7
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  N19  H6
CONECT      C20    3 C21  N19  O22
CONECT      C21    3 C16  C20  H7
CONECT      N1     3 C2   N5   H8
CONECT      C4     3 C3   N5   C9
CONECT      N5     2 N1   C4
CONECT      C6     4 C3   N7   H9   H10
CONECT      N7     3 C16  C6   C8
CONECT      C8     4 N7   C9   H11  H12
CONECT      C9     4 C4   C8   H13  H14
CONECT      C10    3 C2   C11  C15
CONECT      N13    2 C12  C14
CONECT      N19    3 C18  C20  H15
CONECT      O22    1 C20
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C21
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N19
END   
HET    4VB             37
HETNAM     4VB 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-
HETNAM   2 4VB c]pyridin-5-yl]pyridin-2(1H)-one
FORMUL      4VB    C16 H15 N5 O1

RESIDUE   4VC     30
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H19
CONECT      C5     3 C6   C4   H21
CONECT      C6     3 C5   C7   H22
CONECT      C7     3 C2   C6   N8
CONECT      C12    4 C13  N11  H25  H26
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H27
CONECT      C15    3 C14  C16  H28
CONECT      C16    3 C15  N17  H29
CONECT      CL1    1 C2
CONECT      C4     3 C3   C5   H20
CONECT      N8     3 C7   C9   H23
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C12  C9   H24
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H30
CONECT      H19    1 C3
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H20    1 C4
CONECT      H23    1 N8
CONECT      H24    1 N11
CONECT      H30    1 C18
END   
HET    4VC             30
HETNAM     4VC 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
FORMUL      4VC    C13 H12 Cl1 N3 O1

RESIDUE   4VD     51
CONECT      C1     4 C2   H34  H33  H32
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H35
CONECT      C5     3 C6   C4   C18
CONECT      C6     4 C5   N7   H38  H37
CONECT      C8     3 O9   N7   N10
CONECT      O9     1 C8
CONECT      C11    3 C12  N10  C17
CONECT      C12    3 C11  C13  H41
CONECT      C13    3 C12  C14  H42
CONECT      C14    3 C13  C15  H43
CONECT      C15    3 C14  F16  C17
CONECT      C19    3 C2   C18  N20
CONECT      C21    3 C23  N20  O22
CONECT      C23    3 C21  C24  N31
CONECT      C24    3 C23  N25  H47
CONECT      C26    3 C27  N25  N31
CONECT      C27    3 C26  C28  H48
CONECT      C28    3 C27  C29  H49
CONECT      C4     3 C3   C5   H36
CONECT      N7     3 C6   C8   H39
CONECT      N10    3 C8   C11  H40
CONECT      F16    1 C15
CONECT      C17    3 C11  C15  H44
CONECT      C18    3 C5   C19  H45
CONECT      N20    3 C19  C21  H46
CONECT      O22    1 C21
CONECT      N25    2 C24  C26
CONECT      C29    3 C28  C30  H50
CONECT      C30    3 C29  N31  H51
CONECT      N31    3 C23  C26  C30
CONECT      H34    1 C1
CONECT      H33    1 C1
CONECT      H32    1 C1
CONECT      H35    1 C3
CONECT      H38    1 C6
CONECT      H37    1 C6
CONECT      H41    1 C12
CONECT      H42    1 C13
CONECT      H43    1 C14
CONECT      H47    1 C24
CONECT      H48    1 C27
CONECT      H49    1 C28
CONECT      H36    1 C4
CONECT      H39    1 N7
CONECT      H40    1 N10
CONECT      H44    1 C17
CONECT      H45    1 C18
CONECT      H46    1 N20
CONECT      H50    1 C29
CONECT      H51    1 C30
END   
HET    4VD             51
HETNAM     4VD N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methy
HETNAM   2 4VD lphenyl]imidazo[1,2-a]pyridine-3-carboxamide
FORMUL      4VD    C23 H20 F1 N5 O2

RESIDUE   4VE     52
CONECT      C1     4 C2   H35  H34  H36
CONECT      C2     4 C1   N4   C15  H3
CONECT      N4     3 C2   C5   H37
CONECT      C5     3 N4   N6   O14
CONECT      C7     3 C8   C13  N6
CONECT      C8     3 C7   C9   H38
CONECT      C11    3 C12  C9   H39
CONECT      C12    3 C11  C13  H40
CONECT      C13    3 C7   C12  O14
CONECT      C15    3 C2   C16  C33
CONECT      C16    3 C15  C17  H41
CONECT      C19    4 C18  H43  H45  H44
CONECT      C22    3 C24  N21  O23
CONECT      C24    3 C22  C25  N32
CONECT      C25    3 C24  N26  H47
CONECT      C27    3 C28  N32  N26
CONECT      C28    3 C27  C29  H48
CONECT      C31    3 N32  C30  H51
CONECT      N32    3 C24  C27  C31
CONECT      N6     2 C5   C7
CONECT      C9     3 C8   C11  F10
CONECT      F10    1 C9
CONECT      O14    2 C5   C13
CONECT      C17    3 C16  C18  H42
CONECT      C18    3 C19  C17  C20
CONECT      C20    3 C18  N21  C33
CONECT      N21    3 C22  C20  H46
CONECT      O23    1 C22
CONECT      N26    2 C25  C27
CONECT      C29    3 C28  C30  H49
CONECT      C30    3 C31  C29  H50
CONECT      C33    3 C15  C20  H52
CONECT      H35    1 C1
CONECT      H34    1 C1
CONECT      H36    1 C1
CONECT      H3     1 C2
CONECT      H37    1 N4
CONECT      H38    1 C8
CONECT      H39    1 C11
CONECT      H40    1 C12
CONECT      H41    1 C16
CONECT      H43    1 C19
CONECT      H45    1 C19
CONECT      H44    1 C19
CONECT      H47    1 C25
CONECT      H48    1 C28
CONECT      H51    1 C31
CONECT      H42    1 C17
CONECT      H46    1 N21
CONECT      H49    1 C29
CONECT      H50    1 C30
CONECT      H52    1 C33
END   
HET    4VE             52
HETNAM     4VE N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl
HETNAM   2 4VE }-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
FORMUL      4VE    C24 H20 F1 N5 O2

RESIDUE   4VF     59
CONECT      C2     3 C15  C6   N1
CONECT      C3     4 C4   N1   H1   H2
CONECT      C12    3 N13  N14  N11
CONECT      C15    3 C2   C16  H3
CONECT      C16    3 C15  C17  C8
CONECT      C17    3 C16  N1   H4
CONECT      C18    4 C19  N5   C31  H5
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C19  C23  H9
CONECT      C25    4 C26  C30  N14  H10
CONECT      C26    4 C25  C27  H11  H12
CONECT      C27    4 C26  O28  H13  H14
CONECT      C29    4 C30  O28  H15  H16
CONECT      C30    4 C25  C29  H17  H18
CONECT      CL1    1 C21
CONECT      O28    2 C27  C29
CONECT      O32    2 C31  H19
CONECT      N5     3 C18  C6   C4
CONECT      C31    4 C18  O32  H20  H21
CONECT      C8     3 C16  N13  C9
CONECT      C6     3 C2   N5   O7
CONECT      N13    2 C12  C8
CONECT      N14    3 C12  C25  H22
CONECT      C4     4 C3   N5   H23  H24
CONECT      C10    3 C9   N11  H25
CONECT      O7     1 C6
CONECT      C9     3 C8   C10  H26
CONECT      N1     3 C2   C3   C17
CONECT      N11    2 C12  C10
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 O32
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 N14
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C10
CONECT      H26    1 C9
END   
HET    4VF             59
HETNAM     4VF 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrah
HETNAM   2 4VF ydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrr
HETNAM   3 4VF olo[1,2-a]pyrazin-1(2H)-one
FORMUL      4VF    C24 H26 Cl1 N5 O3

RESIDUE   4VG     62
CONECT      C1     3 C3   N2   C4
CONECT      C3     3 C1   O7   N18
CONECT      C12    3 N13  N14  N11
CONECT      C15    4 C16  N2   H1   H2
CONECT      C16    4 C15  C17  H3   H4
CONECT      C17    4 C16  N18  H5   H6
CONECT      C19    4 C20  C26  N18  H7
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  CL1
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  C25  H10
CONECT      C25    3 C20  C24  H11
CONECT      C26    4 C19  O27  H12  H13
CONECT      C28    4 C29  N14  C33  H14
CONECT      C29    4 C28  C30  H15  H16
CONECT      C30    4 C29  O31  H17  H18
CONECT      N2     3 C1   C15  C6
CONECT      C8     3 C5   N13  C9
CONECT      C6     3 N2   C5   H19
CONECT      C5     3 C8   C6   C4
CONECT      N13    2 C12  C8
CONECT      N14    3 C12  C28  H20
CONECT      C4     3 C1   C5   H21
CONECT      C32    4 O31  C33  H22  H23
CONECT      C10    3 C9   N11  H24
CONECT      O7     1 C3
CONECT      O31    2 C30  C32
CONECT      C9     3 C8   C10  H25
CONECT      N18    3 C3   C17  C19
CONECT      CL1    1 C22
CONECT      C33    4 C28  C32  H26  H27
CONECT      N11    2 C12  C10
CONECT      O27    2 C26  H28
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C6
CONECT      H20    1 N14
CONECT      H21    1 C4
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C10
CONECT      H25    1 C9
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 O27
END   
HET    4VG             62
HETNAM     4VG 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrah
HETNAM   2 4VG ydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahy
HETNAM   3 4VG dro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
FORMUL      4VG    C25 H28 Cl1 N5 O3

RESIDUE   4VH     85
CONECT      O5     2 C5   C1
CONECT      C5     4 O5   C4   C6   H1
CONECT      C4     4 C5   C3   O4   H2
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H4
CONECT      C1     4 O5   C2   S1   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O4     2 C4   H8
CONECT      O3     2 C3   H9
CONECT      O6     2 C6   H10
CONECT      S1     2 C1   C7
CONECT      O2     2 C2   H11
CONECT      C7     3 S1   C8   C12
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C7   C11  H15
CONECT      C13    3 C10  O13  N1
CONECT      O13    1 C13
CONECT      N1     3 C13  C14  H16
CONECT      C14    4 N1   C15  H17  H18
CONECT      C15    4 C14  N2   H19  H20
CONECT      N2     3 C15  C16  N4
CONECT      C16    3 N2   C17  H21
CONECT      C17    3 C16  N3   C18
CONECT      N3     2 C17  N4
CONECT      N4     2 N2   N3
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  N5   C20  H24
CONECT      N5     3 C19  C23  H25
CONECT      C20    3 C19  N6   O7
CONECT      N6     3 C20  C21  H26
CONECT      O7     1 C20
CONECT      C21    4 N6   C22  H27  H28
CONECT      C22    4 C21  O8   H29  H30
CONECT      O8     2 C22  H31
CONECT      C23    3 N5   O9   C24
CONECT      O9     1 C23
CONECT      C24    4 C23  O10  H32  H33
CONECT      O10    2 C24  C25
CONECT      C25    3 O10  C26  C30
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C28  H35
CONECT      C28    3 C27  C29  H36
CONECT      C29    3 C28  C30  H37
CONECT      C30    3 C25  C29  H38
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O4
CONECT      H9     1 O3
CONECT      H10    1 O6
CONECT      H11    1 O2
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 N1
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 N5
CONECT      H26    1 N6
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 O8
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C30
END   
HET    4VH             85
HETNAM     4VH N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2
HETNAM   2 4VH -(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]eth
HETNAM   3 4VH yl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(ox
HETNAM   4 4VH idanyl)oxan-2-yl]sulfanyl-benzamide
FORMUL      4VH    C30 H38 N6 O10 S1

RESIDUE   4VI     22
CONECT      CZ     3 NH1  NE   NH2
CONECT      CD     3 CG   NE   HD2
CONECT      CG     3 CD   CB   HG2
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     3 CB   C    N
CONECT      C      3 CA   OXT  O
CONECT      NH1    2 CZ  HH11
CONECT      NE     3 CZ   CD   H1
CONECT      N      2 CA   H
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      HD2    1 CD
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HH11    1 NH1
CONECT      H      1 N
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
CONECT      H1     1 NE
END   
HET    4VI             22
HETNAM     4VI (2Z,4E)-5-carbamimidamido-2-iminopent-4-enoic acid
FORMUL      4VI    C6 H10 N4 O2

RESIDUE   4VJ     62
CONECT      O2     1 C9
CONECT      C11    3 C12  C13  C10
CONECT      C12    3 C11  N1   H1
CONECT      C13    3 C11  C14  N4
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  N3   H3
CONECT      C16    3 N3   N7   N4
CONECT      C17    4 C18  N1   H4   H5
CONECT      C18    4 C17  C19  H6   H7
CONECT      C19    4 C18  N5   H8   H9
CONECT      C20    4 C21  C27  N5   H10
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  CL1
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  H14
CONECT      C27    4 C20  O6   H15  H16
CONECT      C28    4 C29  C32  N7   H17
CONECT      C29    4 C28  C30  H18  H19
CONECT      C30    4 C29  C31  O34  H20
CONECT      CL1    1 C23
CONECT      N3     2 C15  C16
CONECT      N5     3 C19  C20  C9
CONECT      C31    4 C30  C32  H21  H22
CONECT      C8     3 C10  C9   N1
CONECT      O34    2 C30  H23
CONECT      C32    4 C28  C31  H24  H25
CONECT      C10    3 C11  C8   H26
CONECT      C9     3 O2   N5   C8
CONECT      N1     3 C12  C17  C8
CONECT      N7     3 C16  C28  H27
CONECT      O6     2 C27  H28
CONECT      N4     2 C13  C16
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 O34
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C10
CONECT      H27    1 N7
CONECT      H28    1 O6
END   
HET    4VJ             62
HETNAM     4VJ 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3
HETNAM   2 4VJ R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-t
HETNAM   3 4VJ etrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
FORMUL      4VJ    C25 H28 Cl1 N5 O3

RESIDUE   4VK     44
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S    C4
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  H6
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C19    4 C17  O2   H10  H11
CONECT      O1     1 S
CONECT      S      4 C3   O1   O    N
CONECT      O      1 S
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C    H13
CONECT      C      3 C1   C5   H14
CONECT      N      3 S    C6   H15
CONECT      C6     4 C7   N    H16  H17
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C19  C18
CONECT      O2     2 C19  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C
CONECT      H15    1 N
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C18
CONECT      H19    1 O2
END   
HET    4VK             44
HETNAM     4VK N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfo
HETNAM   2 4VK namide
FORMUL      4VK    C20 H19 N1 O3 S1

RESIDUE   4VL     43
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   N    N1
CONECT      C11    3 C7   N    H4
CONECT      C12    4 C13  N1   H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  C17  H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  N1   H12  H13
CONECT      F      1 C2
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   O    H15  H16
CONECT      O      2 C6   H17
CONECT      C      3 C1   C5   H18
CONECT      N      2 C10  C11
CONECT      N1     3 C10  C12  C16
CONECT      C17    3 C14  O2   O1
CONECT      O2     1 C17
CONECT      O1     2 C17  H19
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 O
CONECT      H18    1 C
CONECT      H19    1 O1
END   
HET    4VL             43
HETNAM     4VL 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}pip
HETNAM   2 4VL eridine-4-carboxylic acid
FORMUL      4VL    C18 H19 F1 N2 O3

RESIDUE   4VM     62
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C2   C6   N
CONECT      C8     3 N    C    H3
CONECT      C9     4 N1   C4   H4   H5
CONECT      C10    3 C11  O    N1
CONECT      C11    4 C10  C12  C15  H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  N2   H9   H10
CONECT      C14    4 C15  N2   H11  H12
CONECT      C15    4 C11  C14  H13  H14
CONECT      C16    3 C17  N3   N2
CONECT      C19    3 C20  C21  C18
CONECT      C20    3 C19  N3   H15
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C24    3 C25  C23  H17
CONECT      C27    4 C23  O1   H18  H19
CONECT      F      1 C26
CONECT      C26    3 C21  F    C25
CONECT      C25    3 C24  C26  H20
CONECT      C23    3 C22  C24  C27
CONECT      O1     2 C27  H21
CONECT      C18    3 C19  C17  H22
CONECT      C17    3 C16  C18  H23
CONECT      N3     2 C16  C20
CONECT      N2     3 C13  C14  C16
CONECT      O      1 C10
CONECT      N1     3 C9   C10  H24
CONECT      C4     3 C3   C9   C5
CONECT      C5     3 C4   C6   H25
CONECT      C6     3 C7   C5   H26
CONECT      N      2 C7   C8
CONECT      C      3 C1   C8   H27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C25
CONECT      H21    1 O1
CONECT      H22    1 C18
CONECT      H23    1 C17
CONECT      H24    1 N1
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C
END   
HET    4VM             62
HETNAM     4VM 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-
HETNAM   2 4VM (quinolin-6-ylmethyl)piperidine-4-carboxamide
FORMUL      4VM    C28 H27 F1 N4 O2

RESIDUE   4VN     43
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   CL
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   N    N1
CONECT      C11    3 C7   N    H4
CONECT      C12    4 C13  N1   H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  C17  H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  N1   H12  H13
CONECT      CL     1 C2
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   O    H15  H16
CONECT      O      2 C6   H17
CONECT      C      3 C1   C5   H18
CONECT      N      2 C10  C11
CONECT      N1     3 C10  C12  C16
CONECT      C17    3 C14  O2   O1
CONECT      O2     2 C17  H19
CONECT      O1     1 C17
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 O
CONECT      H18    1 C
CONECT      H19    1 O2
END   
HET    4VN             43
HETNAM     4VN 1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}pip
HETNAM   2 4VN eridine-4-carboxylic acid
FORMUL      4VN    C18 H19 Cl1 N2 O3

RESIDUE   4VO     64
CONECT      CAP    4 CAO  CBF  H1   H2
CONECT      CAO    4 CAP  NBB  H3   H4
CONECT      NBB    3 CAO  CAB  CAZ
CONECT      CAB    4 NBB  H6   H7   H8
CONECT      CAZ    4 NBB  CAQ  CBD  H9
CONECT      CAQ    4 CAZ  CAW  H10  H11
CONECT      CAW    3 CAQ  CAM  CAX
CONECT      CAM    3 CAW  CAL  H12
CONECT      CAL    3 CAM  CAU  H13
CONECT      CAU    3 CAL  OAD  CAN
CONECT      OAD    2 CAU  H14
CONECT      CAN    3 CAU  CAX  H15
CONECT      CAX    3 CAW  CAN  CBF
CONECT      CBF    4 CAP  CAX  CBA  CBD
CONECT      CBA    4 CBF  NAS  CBE  H16
CONECT      NAS    3 CBA  CAY  H17
CONECT      CBE    4 CBA  OAT  CAF  CBC
CONECT      OAT    2 CBE  CAA
CONECT      CAA    4 OAT  H19  H20  H21
CONECT      CAF    3 CBE  CAE  H22
CONECT      CAE    3 CAF  CBD  H24
CONECT      CBD    4 CAZ  CBF  CAE  CAR
CONECT      CAR    4 CBD  CBC  H26  H27
CONECT      CBC    4 CBE  CAR  CAC  CAY
CONECT      CAC    4 CBC  H28  H29  H30
CONECT      CAY    4 NAS  CBC  CAV  H31
CONECT      CAV    3 CAY  CAJ  CAK
CONECT      CAJ    3 CAV  CAH  H32
CONECT      CAH    3 CAJ  CAG  H33
CONECT      CAG    3 CAH  CAI  H34
CONECT      CAI    3 CAG  CAK  H35
CONECT      CAK    3 CAV  CAI  H36
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAZ
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 OAD
CONECT      H15    1 CAN
CONECT      H16    1 CBA
CONECT      H17    1 NAS
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAF
CONECT      H24    1 CAE
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 CAC
CONECT      H31    1 CAY
CONECT      H32    1 CAJ
CONECT      H33    1 CAH
CONECT      H34    1 CAG
CONECT      H35    1 CAI
CONECT      H36    1 CAK
END   
HET    4VO             64
HETSYN     4VO BU72
HETNAM     4VO (2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2
HETNAM   2 4VO -phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethan
HETNAM   3 4VO o)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol
FORMUL      4VO    C28 H32 N2 O2

RESIDUE   4VP     17
CONECT      C2     3 C3   H1   H2
CONECT      C3     3 C2   C1'  H3
CONECT      C1'    3 C3   C6'  C2'
CONECT      C6'    3 C1'  C5'  H4
CONECT      C5'    3 C6'  C4'  H5
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  H6
CONECT      C3'    3 C4'  C2'  H7
CONECT      C2'    3 C1'  C3'  H8
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6'
CONECT      H5     1 C5'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 C2'
END   
HET    4VP             17
HETNAM     4VP 4-ethenylphenol
FORMUL      4VP    C8 H8 O1

RESIDUE   4VQ     50
CONECT      CAD    4 CAT HAD1 HAD2 HAD3
CONECT      CAT    3 CAD  CAK  CBA
CONECT      CAK    3 CAT  CAV  HAK
CONECT      CBA    3 CAT  CAS  CAI
CONECT      CAS    3 CBA  OAG  OAF
CONECT      OAG    1 CAS
CONECT      OAF    2 CAS  HAF
CONECT      CAI    3 CBA  CAH  HAI
CONECT      CAH    3 CAI  CAV  HAH
CONECT      CAV    3 CAK  CAH  CBB
CONECT      CBB    3 CAV  NAO  CAU
CONECT      NAO    2 CBB  CAX
CONECT      CAU    3 CBB  NAE  NAN
CONECT      NAE    3 CAU HAE1 HAE2
CONECT      NAN    2 CAU  CAJ
CONECT      CAJ    3 NAN  CAX  HAJ
CONECT      CAX    3 NAO  CAJ  CAW
CONECT      CAW    3 CAX  CAM  CAL
CONECT      CAM    3 CAW  CAZ  HAM
CONECT      CAL    3 CAW  CAY  HAL
CONECT      CAY    3 CAL  OAP  CBC
CONECT      OAP    2 CAY  CAA
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      CBC    3 CAY  OAR  CAZ
CONECT      OAR    2 CBC  CAC
CONECT      CAC    4 OAR HAC1 HAC2 HAC3
CONECT      CAZ    3 CAM  CBC  OAQ
CONECT      OAQ    2 CAZ  CAB
CONECT      CAB    4 OAQ HAB1 HAB2 HAB3
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAE1    1 NAE
CONECT     HAE2    1 NAE
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    4VQ             50
HETNAM     4VQ 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me
HETNAM   2 4VQ thylbenzoic acid
FORMUL      4VQ    C21 H21 N3 O5

RESIDUE   4VR     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   C5   N22
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   N9   C21
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   N11  N20
CONECT      N11    3 C10  C12  H10
CONECT      C12    4 N11  C13  H11  H12
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  BR1  C18
CONECT      BR1    1 C16
CONECT      C18    3 C16  C19  H15
CONECT      C19    3 C13  C18  H16
CONECT      N20    2 C10  C21
CONECT      C21    3 N8   N20  N22
CONECT      N22    3 C4   C21  H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H10    1 N11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H9     1 N22
END   
HET    4VR             38
HETNAM     4VR 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]
HETNAM   2 4VR pyrimidin-7(4H)-one
FORMUL      4VR    C15 H16 Br1 N5 O1

RESIDUE   4VS     25
CONECT      N3     1 C9
CONECT      C9     2 N3   C8
CONECT      C8     3 C9   C6   C10
CONECT      C6     3 C8   C7   N2
CONECT      C7     4 C6   H1   H2   H3
CONECT      N2     2 C6   N1
CONECT      C10    3 C8   N1   N4
CONECT      N1     3 N2   C10  C5
CONECT      C5     3 N1   O    C4
CONECT      O      1 C5
CONECT      C4     3 C5   C3   H4
CONECT      N4     3 C10  C3   H5
CONECT      C3     3 C4   N4   C2
CONECT      C2     4 C3   C1   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H5     1 N4
END   
HET    4VS             25
HETNAM     4VS 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimi
HETNAM   2 4VS dine-3-carbonitrile
FORMUL      4VS    C10 H10 N4 O1

RESIDUE   4VT     29
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N17
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   N12
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C6   C10  H8
CONECT      N12    3 C4   C13  H9
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  H10
CONECT      N16    2 C15  N17
CONECT      N17    3 C2   C13  N16
CONECT      C18    2 C14  N19
CONECT      N19    1 C18
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N12
CONECT      H10    1 C15
END   
HET    4VT             29
HETNAM     4VT 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-c
HETNAM   2 4VT arbonitrile
FORMUL      4VT    C14 H10 N4 O1

RESIDUE   4VU     30
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C7   C9   C13
CONECT      C2     3 C1   N2   H3
CONECT      N2     2 C2   C4
CONECT      C4     3 N2   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 N1   C5   C10  H6
CONECT      C9     4 N1   C11  H17  H16
CONECT      C10    4 C7   C12  H8   H7
CONECT      C11    4 C9   C12  H10  H11
CONECT      C12    4 C10  C11  C14  H9
CONECT      C13    4 N1   C14  H12  H13
CONECT      C14    4 C12  C13  H15  H14
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H17    1 C9
CONECT      H16    1 C9
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H9     1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H15    1 C14
CONECT      H14    1 C14
END   
HET    4VU             30
HETNAM     4VU (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane
FORMUL      4VU    C12 H16 N2

RESIDUE   4VV     49
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      N6     3 O2   C13  H7
CONECT      C7     4 C6   N2   H8   H9
CONECT      C9     3 C8   N3   H10
CONECT      C10    3 C11  N4   H11
CONECT      C11    4 C10  N2   H12  H13
CONECT      C12    4 C15  N1   H14  H15
CONECT      C14    3 C13  N5   N1
CONECT      C4     4 C3   C5   H16  H17
CONECT      C5     4 C4   C6   H18  H19
CONECT      O2     2 N6   H20
CONECT      C13    3 N6   C14  H21
CONECT      N5     2 C14  C15
CONECT      C15    3 C12  N5   H22
CONECT      N1     3 C1   C12  C14
CONECT      C6     4 C7   C5   H23  H24
CONECT      N2     3 C7   C11  C8
CONECT      N4     2 C10  C8
CONECT      C8     3 C9   N2   N4
CONECT      N3     3 C9   O1   H25
CONECT      O1     2 N3   H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 O2
CONECT      H21    1 C13
CONECT      H22    1 C15
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 N3
CONECT      H26    1 O1
END   
HET    4VV             49
HETNAM     4VV (Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]
HETNAM   2 4VV bis(N-hydroxymethanamine)
FORMUL      4VV    C15 H26 N6 O2

RESIDUE   4VW     55
CONECT      C1     3 C4   C7   H1
CONECT      C2     3 C5   C7   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C3   C11  H6
CONECT      C7     3 C1   C2   C13
CONECT      C8     3 C9   C12  C14
CONECT      C9     3 C3   C8   C18
CONECT      C10    3 C4   C5   N23
CONECT      C11    3 C6   C12  O28
CONECT      C12    3 C8   C11  O29
CONECT      C13    3 C7   N24  O26
CONECT      C14    3 C8   O25  O27
CONECT      C15    4 O28  O29 H151 H152
CONECT      C16    4 C21 H161 H162 H163
CONECT      C17    4 C21 H171 H172 H173
CONECT      C18    4 C9   C22 H181 H182
CONECT      C19    4 C21  C22 H191 H192
CONECT      C20    4 C22  N24 H201 H202
CONECT      C21    4 C16  C17  C19  H21
CONECT      C22    4 C18  C19  C20  H22
CONECT      N23    3 C10 H231 H232
CONECT      N24    3 C13  C20  H24
CONECT      O25    2 C14  H25
CONECT      O26    1 C13
CONECT      O27    1 C14
CONECT      O28    2 C11  C15
CONECT      O29    2 C12  C15
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 N24
CONECT      H25    1 O25
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H21    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    4VW             55
HETNAM     4VW 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-meth
HETNAM   2 4VW yl-pentyl]-1,3-benzodioxole-4-carboxylic acid
FORMUL      4VW    C22 H26 N2 O5

RESIDUE   4VX     46
CONECT      C11    4 N1   C12  H1   H2
CONECT      C10    4 C9   S1   C17  H3
CONECT      C9     4 C10  C7   H4   H5
CONECT      C8     3 C7   S1   C6
CONECT      C7     3 C9   C8   N1
CONECT      C2     3 C3   C1   BR1
CONECT      S1     2 C10  C8
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   N1
CONECT      C3     3 C2   C4   H6
CONECT      N2     3 C16  O2   H7
CONECT      C4     3 C5   C3   H8
CONECT      C1     3 C2   C6   H9
CONECT      N1     3 C11  C7   C5
CONECT      C12    3 C11  S2   C15
CONECT      S2     2 C12  C13
CONECT      C13    3 S2   C14  C16
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C12  C14  H11
CONECT      C16    3 N2   C13  O1
CONECT      O1     1 C16
CONECT      O2     2 N2   H16
CONECT      BR1    1 C2
CONECT      C17    3 C10  C18  C22
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C17  C21  H21
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C3
CONECT      H7     1 N2
CONECT      H8     1 C4
CONECT      H9     1 C1
CONECT      H16    1 O2
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H10    1 C14
CONECT      H11    1 C15
END   
HET    4VX             46
HETNAM     4VX 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]in
HETNAM   2 4VX dol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
FORMUL      4VX    C22 H17 Br N2 O2 S2

RESIDUE   4VY     23
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C6
CONECT      C3     4 N2   C4  H31C H32C
CONECT      C4     4 C3   O5  H41C H42C
CONECT      O5     2 C4   H5
CONECT      C6     3 N2   C7   N11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  BR
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C6   C10
CONECT      BR     1 C9
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
END   
HET    4VY             23
HETNAM     4VY 2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL
FORMUL      4VY    C8 H11 Br1 N2 O1

RESIDUE   4VZ     29
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C18
CONECT      C05    3 C04  O06  C07
CONECT      O06    2 C05  H6
CONECT      C07    3 C05  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  C18
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  S12  C16
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  S14  N15
CONECT      S14    1 C13
CONECT      N15    3 C13  C16  H11
CONECT      C16    3 C11  N15  O17
CONECT      O17    1 C16
CONECT      C18    3 C04  C09  H12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 O06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C10
CONECT      H11    1 N15
CONECT      H12    1 C18
END   
HET    4VZ             29
HETNAM     4VZ (5~{Z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-s
HETNAM   2 4VZ ulfanylidene-1,3-thiazolidin-4-one
FORMUL      4VZ    C12 H11 N1 O3 S2

RESIDUE   4W0     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H3
CONECT      O1     2 C20  C24
CONECT      C7     3 C4   C8   O2
CONECT      C8     3 C7   C9   C23
CONECT      C9     3 C8   C10  N
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      O2     1 C7
CONECT      N      3 C3   C9   H4
CONECT      C16    4 C13  C17  H9   H10
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 O1   C19  C21
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C17  C21  H14
CONECT      C23    4 C8   H15  H16  H17
CONECT      F1     1 C5
CONECT      C24    4 O1   F2   F3   F4
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      F4     1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H4     1 N
END   
HET    4W0             48
HETNAM     4W0 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phen
HETNAM   2 4W0 yl}quinolin-4(1H)-one
FORMUL      4W0    C24 H17 F4 N1 O2

RESIDUE   4W1     19
CONECT      CAD    3 CAB  CAJ  H1
CONECT      CAB    3 CAD  CAC  H2
CONECT      CAC    3 CAB  CAE  H3
CONECT      CAE    3 CAC  CAK  H4
CONECT      CAK    3 CAE  CAJ  CAI
CONECT      CAJ    3 CAD  CAK  SAH
CONECT      SAH    2 CAJ  CAF
CONECT      CAF    3 SAH  CAI  H5
CONECT      CAI    3 CAK  CAF  CAG
CONECT      CAG    4 CAI  OAA  H6   H7
CONECT      OAA    2 CAG  H8
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 OAA
END   
HET    4W1             19
HETNAM     4W1 1-benzothiophen-3-ylmethanol
FORMUL      4W1    C9 H8 O1 S1

RESIDUE   4W4     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     3 C4   C6   N26
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   N10  C25
CONECT      N10    2 N9   C11
CONECT      C11    3 N10  N12  C22
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14  H13  H14
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  CL1  C19
CONECT      CL1    1 C17
CONECT      C19    3 C17  C20  H17
CONECT      C20    3 C14  C19  F21
CONECT      F21    1 C20
CONECT      C22    3 C11  C23  C25
CONECT      C23    2 C22  N24
CONECT      N24    1 C23
CONECT      C25    3 N9   C22  N26
CONECT      N26    3 C5   C25  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H11    1 N26
END   
HET    4W4             43
HETNAM     4W4 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-di
HETNAM   2 4W4 hydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
FORMUL      4W4    C18 H17 Cl1 F1 N5 O1

RESIDUE   4W5     24
CONECT      C4     3 C9   C3   H1
CONECT      C5     3 C9   N6   H2
CONECT      C8     3 C9   C1   N7
CONECT      C9     3 C4   C5   C8
CONECT      C10    3 C3   O11  O12
CONECT      C13    4 C14  O11  H3   H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      C1     3 C8   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C10  C2
CONECT      N6     3 C5   N7   H10
CONECT      N7     2 C8   N6
CONECT      O11    2 C10  C13
CONECT      O12    1 C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 N6
END   
HET    4W5             24
HETNAM     4W5 ethyl 2H-indazole-5-carboxylate
FORMUL      4W5    C10 H10 N2 O2

RESIDUE   4W6     42
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   C5   N23
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   N9   C22
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C11  C19
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C18
CONECT      C15    4 N14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 N14  C17  H18  H19
CONECT      C19    3 C10  C20  C22
CONECT      C20    2 C19  N21
CONECT      N21    1 C20
CONECT      C22    3 N8   C19  N23
CONECT      N23    3 C4   C22  H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H9     1 N23
END   
HET    4W6             42
HETNAM     4W6 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-d
HETNAM   2 4W6 ihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
FORMUL      4W6    C16 H19 N5 O2

RESIDUE   4W8     78
CONECT      C41    3 C42  C40  H1
CONECT      C42    3 C41  C43  H2
CONECT      C5     3 C6   C4   H3
CONECT      C40    3 C41  C39  H4
CONECT      C6     3 C5   C7   H5
CONECT      C4     3 C5   C3   H6
CONECT      C43    3 C42  C44  H7
CONECT      C10    3 C11  C9   H8
CONECT      C11    3 C10  C7   C3
CONECT      C39    3 C40  C44  N38
CONECT      C7     3 C6   C11  N8
CONECT      C3     3 C4   C11  O2
CONECT      C44    3 C43  C39  S45
CONECT      C9     3 C10  C12  N8
CONECT      C37    3 C35  N38  S45
CONECT      C33    3 C28  N32  O34
CONECT      C12    3 C9   N14  O13
CONECT      C35    4 C37  C25  O36  H9
CONECT      C22    3 C20  N24  O23
CONECT      C30    4 C31  C28  H10  H11
CONECT      C31    4 C30  N32  H12  H13
CONECT      C15    4 C16  N14  H14  H15
CONECT      C28    4 C33  C30  C27  H16
CONECT      C20    4 C22  C18  N14  H17
CONECT      C16    4 C15  C18  C46  H18
CONECT      C18    4 C20  C16  C46  H19
CONECT      C46    4 C16  C18  C47  C48
CONECT      C47    4 C46  H20  H21  H22
CONECT      C48    4 C46  H23  H24  H25
CONECT      C1     4 O2   H26  H27  H28
CONECT      C27    4 C28  C25  H29  H30
CONECT      C25    4 C35  C27  N24  H31
CONECT      N38    2 C39  C37
CONECT      N8     3 C7   C9   H32
CONECT      N32    3 C33  C31  H33
CONECT      N14    3 C12  C15  C20
CONECT      N24    3 C22  C25  H34
CONECT      O34    1 C33
CONECT      O13    1 C12
CONECT      O36    2 C35  H35
CONECT      O23    1 C22
CONECT      O2     2 C3   C1
CONECT      S45    2 C44  C37
CONECT      H1     1 C41
CONECT      H2     1 C42
CONECT      H3     1 C5
CONECT      H4     1 C40
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C43
CONECT      H8     1 C10
CONECT      H9     1 C35
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C28
CONECT      H17    1 C20
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C47
CONECT      H21    1 C47
CONECT      H22    1 C47
CONECT      H23    1 C48
CONECT      H24    1 C48
CONECT      H25    1 C48
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C25
CONECT      H32    1 N8
CONECT      H33    1 N32
CONECT      H34    1 N24
CONECT      H35    1 O36
END   
HET    4W8             78
HETNAM     4W8 (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydro
HETNAM   2 4W8 xy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-metho
HETNAM   3 4W8 xy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.
HETNAM   4 4W8 0]hexane-2-carboxamide
FORMUL      4W8    C32 H35 N5 O5 S1

RESIDUE   4W9     81
CONECT      CG     4 C7   CD2  C6   C14
CONECT      O5     2 C1   H1
CONECT      C27    3 C29  C26  C11
CONECT      C29    4 C27  C17  C8   H2
CONECT      C17    4 C29  C12  H3   H4
CONECT      C12    4 C17  C13  N11  C24
CONECT      C13    3 C12  O16  C9
CONECT      O16    2 C13  H5
CONECT      N11    3 C12  C10  H6
CONECT      C10    3 N11  O14  C9
CONECT      O14    1 C10
CONECT      C9     3 C13  C10  C7
CONECT      C7     3 CG   C9   O8
CONECT      O8     1 C7
CONECT      C26    3 C27  C24  H7
CONECT      C24    4 C12  C26  C22  C5
CONECT      C22    4 C24  C20  H8   H9
CONECT      C20    4 C22  C21  C19  H10
CONECT      C21    4 C20  C23  H11  H12
CONECT      C23    4 C21  H13  H14  H15
CONECT      C19    4 C20  C18  O4   H16
CONECT      C18    4 C19  CD2  H17  H18
CONECT      CD2    4 CG   C18  CE2  H19
CONECT      CE2    4 CD2  CZ   H20  H21
CONECT      CZ     4 CE2  CE1  H22  H23
CONECT      CE1    4 CZ   C1   C14  H24
CONECT      C6     4 CG   H25  H26  H27
CONECT      C4     4 C3   C14  H28  H29
CONECT      C3     4 C4   C2   H30  H31
CONECT      C2     4 C3   C1   H32  H33
CONECT      C1     4 O5   CE1  C2   H34
CONECT      O4     2 C19  H35
CONECT      C5     4 C24  H36  H37  H38
CONECT      C8     4 C29  H39  H40  H41
CONECT      C11    4 C27  H42  H43  H44
CONECT      C14    4 CG   CE1  C4   H45
CONECT      H1     1 O5
CONECT      H2     1 C29
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 O16
CONECT      H6     1 N11
CONECT      H7     1 C26
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 CD2
CONECT      H20    1 CE2
CONECT      H21    1 CE2
CONECT      H22    1 CZ
CONECT      H23    1 CZ
CONECT      H24    1 CE1
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 C1
CONECT      H35    1 O4
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C5
CONECT      H39    1 C8
CONECT      H40    1 C8
CONECT      H41    1 C8
CONECT      H42    1 C11
CONECT      H43    1 C11
CONECT      H44    1 C11
CONECT      H45    1 C14
END   
HET    4W9             81
HETNAM     4W9 (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,
HETNAM   2 4W9 19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a
HETNAM   3 4W9 ,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(me
HETNAM   4 4W9 theno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,
HETNAM   5 4W9 17H)-dione
FORMUL      4W9    C30 H45 N1 O5

RESIDUE   4WA     31
CONECT      O10    1 S18
CONECT      S18    4 O10  O9   N8   C4
CONECT      O9     1 S18
CONECT      N8     3 S18  H1   H2
CONECT      C4     3 S18  C5   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C6   C2   N11
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      N11    2 C1   N12
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C18  C14
CONECT      C18    3 C13  C17  H9
CONECT      C17    3 C18  C16  H10
CONECT      C16    3 C17  N19  C15
CONECT      N19    3 C16  H11  H12
CONECT      C15    3 C16  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      H1     1 N8
CONECT      H2     1 N8
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 N19
CONECT      H12    1 N19
CONECT      H13    1 C15
CONECT      H14    1 C14
END   
HET    4WA             31
HETNAM     4WA 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
FORMUL      4WA    C12 H12 N4 O2 S1

RESIDUE   4WB     58
CONECT      C7     4 N1   C8   C9   H1
CONECT      C1     3 C2   C6   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   C8
CONECT      N1     3 C7   C5   C20
CONECT      C8     4 C7   C6   C15  C16
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      CL1    1 C11
CONECT      C15    4 C8   C18  H10  H11
CONECT      C16    4 C8   C17  H12  H13
CONECT      C17    4 C16  N2   H14  H15
CONECT      C18    4 C15  N2   H16  H17
CONECT      N2     3 C17  C18  C19
CONECT      C19    4 N2   H19  H20  H21
CONECT      C20    4 N1   C21  H22  H23
CONECT      C21    3 C20  C22  S1
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C23  S1   C25
CONECT      S1     2 C21  C24
CONECT      C25    3 C24  N3   O1
CONECT      N3     3 C25  O2   H26
CONECT      O1     1 C25
CONECT      O2     2 N3   H27
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 N3
CONECT      H27    1 O2
END   
HET    4WB             58
HETNAM     4WB 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3
HETNAM   2 4WB ,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-car
HETNAM   3 4WB boxamide
FORMUL      4WB    C25 H26 Cl N3 O2 S

RESIDUE   4WC     28
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAG HAB1 HAB2
CONECT      CAG    4 CAB  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAD  CAF  CAH  HAE
CONECT      CAH    4 CAE  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CBM  O3   HAI
CONECT      CBM    3 CAI  OBO  OBN
CONECT      OBO    2 CBM  HBO
CONECT      OBN    1 CBM
CONECT      O3     2 CAI  H3
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAE    1 CAE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAI    1 CAI
CONECT      H3     1 O3
CONECT      HBO    1 OBO
END   
HET    4WC             28
HETNAM     4WC (S)-CYCLOHEXYL LACTIC ACID
FORMUL      4WC    C9 H16 O3

RESIDUE   4WD     27
CONECT      C15    3 C16  C06  H1
CONECT      C16    3 C15  C03  H2
CONECT      C01    4 O02  H3   H4   H5
CONECT      O02    2 C01  C03
CONECT      C03    3 C16  O02  C04
CONECT      C04    3 C03  C05  C17
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C15  C05  C07
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  S09  C13
CONECT      S09    2 C08  C10
CONECT      C10    3 S09  S11  N12
CONECT      S11    1 C10
CONECT      N12    3 C10  C13  H9
CONECT      C13    3 C08  N12  O14
CONECT      O14    1 C13
CONECT      C17    2 C04  C18
CONECT      C18    2 C17  H10
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H9     1 N12
CONECT      H10    1 C18
END   
HET    4WD             27
HETNAM     4WD (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-s
HETNAM   2 4WD ulfanylidene-1,3-thiazolidin-4-one
FORMUL      4WD    C13 H9 N1 O2 S2

RESIDUE   4WE     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C5     3 C6   N4   N7
CONECT      C6     4 C5   H8   H9   H10
CONECT      C8     3 N7   C9   H11
CONECT      C12    3 N13  N11  N17
CONECT      N13    2 C12  C14
CONECT      C15    3 C10  C14  F16
CONECT      C18    3 C19  C23  N17
CONECT      C19    3 C18  C20  H12
CONECT      C21    3 C24  C20  C22
CONECT      C23    3 C18  C22  H13
CONECT      C24    3 C21  O25  N26
CONECT      O25    1 C24
CONECT      C27    4 N26  C28  H14  H15
CONECT      C30    4 C31  N29  H16  H17
CONECT      C31    4 C30  C32  H18  H19
CONECT      C32    4 C31  C33  H20  H21
CONECT      C33    4 C32  C34  H22  H23
CONECT      C34    4 C33  N29  H24  H25
CONECT      N4     3 C2   C5   C9
CONECT      N7     2 C5   C8
CONECT      C9     3 C8   N4   C10
CONECT      C10    3 C15  C9   N11
CONECT      N11    2 C12  C10
CONECT      C14    3 N13  C15  H26
CONECT      F16    1 C15
CONECT      N17    3 C12  C18  H27
CONECT      C20    3 C19  C21  H28
CONECT      C22    3 C21  C23  H29
CONECT      N26    3 C24  C27  H30
CONECT      C28    4 C27  N29  H31  H32
CONECT      N29    3 C30  C34  C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C14
CONECT      H27    1 N17
CONECT      H28    1 C20
CONECT      H29    1 C22
CONECT      H30    1 N26
CONECT      H31    1 C28
CONECT      H32    1 C28
END   
HET    4WE             66
HETNAM     4WE 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-
HETNAM   2 4WE yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]ben
HETNAM   3 4WE zamide
FORMUL      4WE    C25 H32 F1 N7 O1

RESIDUE   4WF     28
CONECT      C      3 O    CA   NAL
CONECT      N      3 CA   HN1  HN2
CONECT      O      2 C    HO
CONECT      CA     3 C    N    CB
CONECT      CB     3 CA   OAN  NAB
CONECT      OAC    1 CA0
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CA0    3 OAC  NAL  NAB
CONECT      CAJ    4 NAL  CAQ HAJ1 HAJ2
CONECT      NAL    3 C    CA0  CAJ
CONECT      OAN    1 CB
CONECT      NAB    3 CB   CA0  HAB
CONECT      CAQ    3 CAH  CAI  CAJ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HAB    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HO     1 O
END   
HET    4WF             28
HETNAM     4WF 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dion
HETNAM   2 4WF e
FORMUL      4WF    C11 H11 N3 O3

RESIDUE   4WG     65
CONECT      C1     4 O    C    H1   H2
CONECT      C2     3 C3   C7   O
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N5
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   N
CONECT      C8     3 N1   N2   N
CONECT      C11    3 C10  N3   N2
CONECT      C12    3 C17  C13  N3
CONECT      C15    3 C16  C14  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O1   N4
CONECT      C19    4 N4   H8   H9   H10
CONECT      C21    4 N5   C22  H11  H12
CONECT      C23    4 C24  O2   C22  H13
CONECT      C24    4 C23  C25  H14  H15
CONECT      O1     1 C18
CONECT      N4     3 C18  C19  C10
CONECT      C10    3 C11  N4   C9
CONECT      C9     3 C10  N1   H16
CONECT      N1     2 C8   C9
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C12  C14  H18
CONECT      N3     3 C11  C12  C20
CONECT      C20    4 N3   H19  H20  H21
CONECT      N2     2 C8   C11
CONECT      N      3 C7   C8   H22
CONECT      O      2 C1   C2
CONECT      C      4 C1   H23  H24  H25
CONECT      N5     3 C4   C21  C25
CONECT      C25    4 C24  N5   H26  H27
CONECT      O2     2 C23  H28
CONECT      C22    4 C21  C23  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C9
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 N
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 O2
CONECT      H29    1 C22
CONECT      H30    1 C22
END   
HET    4WG             65
HETNAM     4WG 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5
HETNAM   2 4WG ,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzod
HETNAM   3 4WG iazepin-6-one
FORMUL      4WG    C26 H30 N6 O3

RESIDUE   4WH     57
CONECT      CAE    4 CBC  H1   H2   H3
CONECT      CBC    4 CAE  CAF  CAG  CAV
CONECT      CAF    4 CBC  H4   H5   H6
CONECT      CAG    4 CBC  H7   H8   H9
CONECT      CAV    3 CBC  CAK  CAJ
CONECT      CAK    3 CAV  CAM  H10
CONECT      CAM    3 CAK  CAW  H11
CONECT      CAJ    3 CAV  CAL  H12
CONECT      CAL    3 CAJ  CAW  H13
CONECT      CAW    3 CAM  CAL  SBD
CONECT      SBD    4 CAW  OAH  OAI  CBA
CONECT      OAH    1 SBD
CONECT      OAI    1 SBD
CONECT      CBA    3 SBD  CAU  NAP
CONECT      CAU    3 CBA  CAD  NBB
CONECT      CAD    4 CAU  H14  H15  H16
CONECT      NAP    2 CBA  NAQ
CONECT      NAQ    2 NAP  NBB
CONECT      NBB    3 CAU  NAQ  CAZ
CONECT      CAZ    3 NBB  CAN  CAY
CONECT      CAN    3 CAZ  CAT  H17
CONECT      CAT    3 CAN  CAC  CAX
CONECT      CAC    4 CAT  H18  H19  H20
CONECT      CAX    3 CAT  OAR  CAO
CONECT      OAR    2 CAX  CAA
CONECT      CAA    4 OAR  H21  H22  H23
CONECT      CAO    3 CAX  CAY  H24
CONECT      CAY    3 CAZ  CAO  OAS
CONECT      OAS    2 CAY  CAB
CONECT      CAB    4 OAS  H25  H26  H27
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAK
CONECT      H11    1 CAM
CONECT      H12    1 CAJ
CONECT      H13    1 CAL
CONECT      H14    1 CAD
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAN
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAO
CONECT      H25    1 CAB
CONECT      H26    1 CAB
CONECT      H27    1 CAB
END   
HET    4WH             57
HETNAM     4WH 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-met
HETNAM   2 4WH hylphenyl)-5-methyl-1H-1,2,3-triazole
FORMUL      4WH    C22 H27 N3 O4 S1

RESIDUE   4WI     69
CONECT      C8     3 C5   N2   O1
CONECT      C3     3 C2   N5   H33
CONECT      C1     3 C9   N1   O2
CONECT      C13    3 C14  N3   O3
CONECT      C21    3 C22  N4   O4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C7     4 C6   N2   H7   H8
CONECT      C10    4 C11  N3   H11  H12
CONECT      C5     4 C8   C6   C4   H4
CONECT      C9     4 C1   C12  N3   H10
CONECT      C11    4 C10  C12  C18  H13
CONECT      C12    4 C9   C11  C18  H14
CONECT      C18    4 C11  C12  C19  C20
CONECT      C19    4 C18  H23  H24  H25
CONECT      C20    4 C18  H26  H27  H28
CONECT      C16    4 C15  H17  H19  H18
CONECT      C17    4 C15  H20  H21  H22
CONECT      C23    4 C15  H29  H30  H31
CONECT      C4     4 C5   C2   H2   H3
CONECT      C2     4 C3   C4   N1   H32
CONECT      C14    4 C13  C15  N4   H15
CONECT      C22    4 C21  F1   F2   F3
CONECT      C15    4 C16  C17  C23  C14
CONECT      N5     2 C3   H36
CONECT      N2     3 C8   C7   H9
CONECT      N3     3 C13  C10  C9
CONECT      N1     3 C1   C2   H1
CONECT      N4     3 C21  C14  H16
CONECT      O1     1 C8
CONECT      O2     1 C1
CONECT      O3     1 C13
CONECT      O4     1 C21
CONECT      F1     1 C22
CONECT      F2     1 C22
CONECT      F3     1 C22
CONECT      H33    1 C3
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H4     1 C5
CONECT      H10    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H17    1 C16
CONECT      H19    1 C16
CONECT      H18    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H32    1 C2
CONECT      H15    1 C14
CONECT      H36    1 N5
CONECT      H9     1 N2
CONECT      H1     1 N1
CONECT      H16    1 N4
END   
HET    4WI             69
HETSYN     4WI PF-07321332, bound form; nirmatrelvir, bound form; Paxl
HETSYN   2 4WI ovid, bound form
HETNAM     4WI (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3
HETNAM   2 4WI -yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroa
HETNAM   3 4WI cetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
FORMUL      4WI    C23 H34 F3 N5 O4

RESIDUE   4WJ     25
CONECT      C2     3 C3   C6   BR1
CONECT      C3     3 C2   N4   H13
CONECT      N4     2 C3   N5
CONECT      C6     3 C2   N5   H14
CONECT      C7     4 C8   C12  N5   H15
CONECT      C8     4 C7   C9   H17  H16
CONECT      C11    4 C12  N10  H23  H22
CONECT      C12    4 C7   C11  H25  H24
CONECT      BR1    1 C2
CONECT      N5     3 N4   C6   C7
CONECT      C9     4 C8   N10  H19  H18
CONECT      N10    4 C11  C9   H20  H21
CONECT      H13    1 C3
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H17    1 C8
CONECT      H16    1 C8
CONECT      H23    1 C11
CONECT      H22    1 C11
CONECT      H25    1 C12
CONECT      H24    1 C12
CONECT      H19    1 C9
CONECT      H18    1 C9
CONECT      H20    1 N10
CONECT      H21    1 N10
END   
HET    4WJ             25
HETNAM     4WJ 4-(4-bromo-1H-pyrazol-1-yl)piperidinium
FORMUL      4WJ    C8 H13 Br1 N3 1+

RESIDUE   4WK     31
CONECT      C1     4 C2   H14  H16  H15
CONECT      C2     4 C1   C3   C4   H17
CONECT      C3     4 C2   H20  H19  H18
CONECT      C6     3 C8   N5   O7
CONECT      C8     4 C6   C9   N10  H23
CONECT      C11    3 C4   O12  N13
CONECT      C4     4 C2   C11  N5   H21
CONECT      N5     3 C6   C4   H22
CONECT      O7     1 C6
CONECT      C9     4 C8   H26  H24  H25
CONECT      N10    4 C8   H27  H28  H29
CONECT      O12    1 C11
CONECT      N13    3 C11  H31  H30
CONECT      H14    1 C1
CONECT      H16    1 C1
CONECT      H15    1 C1
CONECT      H17    1 C2
CONECT      H20    1 C3
CONECT      H19    1 C3
CONECT      H18    1 C3
CONECT      H23    1 C8
CONECT      H21    1 C4
CONECT      H22    1 N5
CONECT      H26    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H27    1 N10
CONECT      H28    1 N10
CONECT      H29    1 N10
CONECT      H31    1 N13
CONECT      H30    1 N13
END   
HET    4WK             31
HETNAM     4WK (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1
HETNAM   2 4WK -oxopropan-2-aminium
FORMUL      4WK    C8 H18 N3 O2 1+

RESIDUE   4WL     16
CONECT      O2     1 C1
CONECT      C1     3 O2   O3   C4
CONECT      O3     2 C1   H3
CONECT      C4     3 C1   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   S11
CONECT      C7     3 C6   N8   C9
CONECT      N8     3 C4   C7   H8
CONECT      S11    2 C6   C10
CONECT      C10    3 S11  C9   H10
CONECT      C9     3 C7   C10  H9
CONECT      H3     1 O3
CONECT      H5     1 C5
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    4WL             16
HETNAM     4WL 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID
FORMUL      4WL    C7 H5 N1 O2 S1

RESIDUE   4WM     53
CONECT      N      3 C12  C8   H1
CONECT      O4     2 C12  H3
CONECT      C12    4 N    O4   O3   H4
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   C16  C15  C14
CONECT      C16    4 C13  H5   H6   H7
CONECT      C15    4 C13  H8   H9   H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C8     4 N    C9   C7   H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  O2   O1   H2
CONECT      O2     2 C11  H19
CONECT      O1     2 C11  H20
CONECT      C7     4 C8   SE   H21  H22
CONECT      SE     2 C7   C2
CONECT      C2     4 SE   C3   C1   H23
CONECT      C3     3 C2   C4   H24
CONECT      C4     3 C3   C5   H26
CONECT      C5     4 C4   C6   H28  H29
CONECT      C6     4 C5   C1   H30  H31
CONECT      C1     4 C2   C6   H32  H33
CONECT      H1     1 N
CONECT      H3     1 O4
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 O2
CONECT      H20    1 O1
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H26    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H2     1 C11
END   
HET    4WM             53
HETNAM     4WM (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-
HETNAM   2 4WM cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
FORMUL      4WM    C16 H31 N1 O4 Se1

RESIDUE   4WN     39
CONECT      CAJ    4 CAH  NAR  H1   H2
CONECT      CAH    4 CAJ  CAO  H3   H4
CONECT      CAO    3 CAH  CAF  CAP
CONECT      CAF    3 CAO  CAC  H5
CONECT      CAC    3 CAF  CAE  H6
CONECT      CAE    3 CAC  CAN  H7
CONECT      CAN    3 CAE  NAB  CAP
CONECT      NAB    3 CAN  H8   H9
CONECT      CAP    3 CAO  CAN  CAL
CONECT      CAL    4 CAP  NAR  H10  H11
CONECT      NAR    3 CAJ  CAL  CAK
CONECT      CAK    4 NAR  CAI  H13  H14
CONECT      CAI    4 CAK  CAQ  H15  H16
CONECT      CAQ    3 CAI  NAM  NAS
CONECT      NAM    2 CAQ  CAD
CONECT      CAD    3 NAM  CAG  H17
CONECT      CAG    3 CAD  NAS  H18
CONECT      NAS    3 CAQ  CAG  CAA
CONECT      CAA    4 NAS  H19  H20  H21
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAF
CONECT      H6     1 CAC
CONECT      H7     1 CAE
CONECT      H8     1 NAB
CONECT      H9     1 NAB
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAD
CONECT      H18    1 CAG
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
END   
HET    4WN             39
HETNAM     4WN 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahyd
HETNAM   2 4WN roisoquinolin-8-amine
FORMUL      4WN    C15 H20 N4

RESIDUE   4WO     35
CONECT      CAJ    4 CAH  NAQ  H1   H2
CONECT      CAH    4 CAJ  CAO  H3   H4
CONECT      CAO    3 CAH  CAF  CAP
CONECT      CAF    3 CAO  CAD  H5
CONECT      CAD    3 CAF  CAE  H6
CONECT      CAE    3 CAD  CAN  H7
CONECT      CAN    3 CAE  NAB  CAP
CONECT      NAB    3 CAN  H8   H9
CONECT      CAP    3 CAO  CAN  CAK
CONECT      CAK    4 CAP  NAQ  H10  H11
CONECT      NAQ    3 CAJ  CAK  CAI
CONECT      CAI    4 NAQ  CAG  H13  H14
CONECT      CAG    4 CAI  CAM  H15  H16
CONECT      CAM    3 CAG  OAC  OAL
CONECT      OAC    1 CAM
CONECT      OAL    2 CAM  CAA
CONECT      CAA    4 OAL  H17  H18  H19
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 NAB
CONECT      H9     1 NAB
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
END   
HET    4WO             35
HETNAM     4WO methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propa
HETNAM   2 4WO noate
FORMUL      4WO    C13 H18 N2 O2

RESIDUE   4WP     33
CONECT      CAJ    4 CAH  NAP  H1   H2
CONECT      CAH    4 CAJ  CAN  H3   H4
CONECT      CAN    3 CAH  CAE  CAO
CONECT      CAE    3 CAN  CAC  H5
CONECT      CAC    3 CAE  CAD  H6
CONECT      CAD    3 CAC  CAF  H7
CONECT      CAF    3 CAD  CAO  H8
CONECT      CAO    3 CAN  CAF  CAK
CONECT      CAK    4 CAO  NAP  H9   H10
CONECT      NAP    3 CAJ  CAK  CAI
CONECT      CAI    4 NAP  CAG  H12  H13
CONECT      CAG    4 CAI  CAM  H14  H15
CONECT      CAM    3 CAG  OAB  OAL
CONECT      OAB    1 CAM
CONECT      OAL    2 CAM  CAA
CONECT      CAA    4 OAL  H16  H17  H18
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAE
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    4WP             33
HETNAM     4WP methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
FORMUL      4WP    C13 H17 N1 O2

RESIDUE   4WQ     34
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   CZ   H11  H12
CONECT      CZ     4 CE   CM3  CM2  CM1
CONECT      CM3    4 CZ   H13  H14  H15
CONECT      CM2    4 CZ   H16  H17  H18
CONECT      CM1    4 CZ   H19  H20  H21
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 CM3
CONECT      H14    1 CM3
CONECT      H15    1 CM3
CONECT      H16    1 CM2
CONECT      H17    1 CM2
CONECT      H18    1 CM2
CONECT      H19    1 CM1
CONECT      H20    1 CM1
CONECT      H21    1 CM1
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    4WQ             34
HETNAM     4WQ (2S)-2-amino-7,7-dimethyloctanoic acid
FORMUL      4WQ    C10 H21 N1 O2

RESIDUE   4WR     25
CONECT      C2     3 O2   N3   N1
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 C5   N1   H1
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H2
CONECT      O4     1 C4
CONECT      N1     3 C2   C6   CAB
CONECT      CAB    4 N1   CAM  H3   H4
CONECT      CAM    4 CAB  NAA  CAL  H5
CONECT      NAA    3 CAM  H6   H7
CONECT      CAL    4 CAM  NAJ  H9   H10
CONECT      NAJ    3 CAL  H11  H12
CONECT      H1     1 C6
CONECT      H2     1 N3
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAM
CONECT      H6     1 NAA
CONECT      H7     1 NAA
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 NAJ
CONECT      H12    1 NAJ
END   
HET    4WR             25
HETNAM     4WR 1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H
HETNAM   2 4WR )-dione
FORMUL      4WR    C7 H11 F1 N4 O2

RESIDUE   4WS     34
CONECT      O25    1 C29
CONECT      C29    3 O25  C30  N22
CONECT      C30    4 C29  H3   H4   H5
CONECT      N22    3 C29  C28  H6
CONECT      C28    4 N22  C27  H8   H9
CONECT      C27    4 C28  N21  C21  H10
CONECT      N21    3 C27  C26  C23
CONECT      C26    4 N21  C25  H12  H13
CONECT      C25    4 C26  C24  H14  H15
CONECT      C21    4 C27  C22  O21  H16
CONECT      C22    4 C21  O22  C23  H17
CONECT      O22    2 C22  H18
CONECT      C23    4 N21  C22  C24  H19
CONECT      C24    4 C25  C23  O24  H20
CONECT      O24    2 C24  H21
CONECT      O21    2 C21  H2
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 N22
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 O22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 O24
CONECT      H2     1 O21
END   
HET    4WS             34
HETNAM     4WS N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrr
HETNAM   2 4WS olizin-3-yl]methyl}acetamide
FORMUL      4WS    C10 H18 N2 O4

RESIDUE   4WT     27
CONECT      CAH    4 NAI  CAL  H1   H2
CONECT      NAI    3 CAH  CAG  H3
CONECT      CAG    4 NAI  CAJ  H5   H6
CONECT      CAJ    3 CAG  CAE  CAK
CONECT      CAE    3 CAJ  CAC  H7
CONECT      CAC    3 CAE  CAD  H8
CONECT      CAD    3 CAC  CAF  H9
CONECT      CAF    3 CAD  CAK  H10
CONECT      CAK    3 CAJ  CAF  CAL
CONECT      CAL    4 CAH  CAK  CAB  CAA
CONECT      CAB    4 CAL  H11  H12  H13
CONECT      CAA    4 CAL  H14  H15  H16
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 NAI
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAE
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAF
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
END   
HET    4WT             27
HETNAM     4WT 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
FORMUL      4WT    C11 H15 N1

RESIDUE   4WU     23
CONECT      CAF    4 CAE  CAJ  H1   H2
CONECT      CAE    4 CAF  NAH  H3   H4
CONECT      NAH    3 CAE  CAG  H5
CONECT      CAG    4 NAH  CAK  H7   H8
CONECT      CAK    3 CAG  CAJ  CAI
CONECT      CAJ    3 CAF  CAK  CAD
CONECT      CAD    3 CAJ  CAB  H9
CONECT      CAB    3 CAD  CAC  H10
CONECT      CAC    3 CAB  CAI  H11
CONECT      CAI    3 CAK  CAC  NAA
CONECT      NAA    3 CAI  H12  H13
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 NAH
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAD
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 NAA
CONECT      H13    1 NAA
END   
HET    4WU             23
HETNAM     4WU 1,2,3,4-tetrahydroisoquinolin-8-amine
FORMUL      4WU    C9 H12 N2

RESIDUE   4WV     21
CONECT      O1     2 C1   C2
CONECT      C1     4 O1   S1   H1   H2
CONECT      C2     4 O1   S2   H3   H4
CONECT      C3     2 FE1  O3
CONECT      C4     2 FE1  N4
CONECT      C5     3 FE2  O5   FE1
CONECT      C6     2 FE2  N6
CONECT      C7     2 O7   FE2
CONECT      O7     1 C7
CONECT      O5     1 C5
CONECT      N6     1 C6
CONECT      S1     3 C1   FE2  FE1
CONECT      S2     3 C2   FE2  FE1
CONECT      O3     1 C3
CONECT      N4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
END   
HET    4WV             21
HETSYN     4WV oxodithiolato-bridged [2Fe2S] cluster
HETNAM     4WV bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-
HETNAM   2 4WV (oxydimethanethiolate-1kappaS:2kappaS)diiron(2+)
FORMUL      4WV    C7 H4 Fe2 N2 O4 S2 2+

RESIDUE   4WW     23
CONECT      C2     4 S2   C10  H1   H2
CONECT      C1     4 S1   C10  H3   H4
CONECT      S1     3 C1   FE2  FE1
CONECT      C3     2 FE1  O3
CONECT      S2     3 C2   FE2  FE1
CONECT      O7     1 C7
CONECT      C7     2 O7   FE2
CONECT      C5     3 FE2  O5   FE1
CONECT      O5     1 C5
CONECT      C6     2 FE2  N6
CONECT      N6     1 C6
CONECT      O3     1 C3
CONECT      C4     2 FE1  N4
CONECT      N4     1 C4
CONECT      C10    4 C2   C1   H11  H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H11    1 C10
CONECT      H12    1 C10
END   
HET    4WW             23
HETSYN     4WW propane-dithiolato-bridged [2Fe2S] cluster
HETNAM     4WW bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-
HETNAM   2 4WW propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S
HETNAM   3 4WW ~1~,S~3~] diiron(2+)
FORMUL      4WW    C8 H6 Fe2 N2 O3 S2 2+

RESIDUE   4WX     21
CONECT      O7     1 C7
CONECT      C7     2 O7   FE2
CONECT      C5     3 FE2  O5   FE1
CONECT      O5     1 C5
CONECT      C6     2 FE2  N6
CONECT      N6     1 C6
CONECT      S1     3 FE2  FE1  C1
CONECT      S2     3 FE2  FE1  C2
CONECT      C3     2 FE1  O3
CONECT      O3     1 C3
CONECT      C4     2 FE1  N4
CONECT      N4     1 C4
CONECT      C2     4 S2   S3   H7   H8
CONECT      S3     2 C2   C1
CONECT      C1     4 S1   S3   H9   H10
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
END   
HET    4WX             21
HETSYN     4WX sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster
HETNAM     4WX bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-
HETNAM   2 4WX (sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(
HETNAM   3 4WX 2+)
FORMUL      4WX    C7 H4 Fe2 N2 O3 S3 2+

RESIDUE   4WY     64
CONECT      O55    1 PB5
CONECT      PB5    4 O55  O65  O75  CB5
CONECT      O65    2 PB5  H1
CONECT      O75    2 PB5  H2
CONECT      CB5    4 PB5  CA5  H3   H4
CONECT      CA5    3 CB5  O25  O15
CONECT      O25    1 CA5
CONECT      O15    2 CA5  C5A
CONECT      C5A    4 O15  C6A  C4A  H5
CONECT      C6A    4 C5A  O16  C1A  H6
CONECT      O16    2 C6A  PA6
CONECT      PA6    4 O16  O26  O46  O36
CONECT      O26    2 PA6  H7
CONECT      O46    1 PA6
CONECT      O36    2 PA6  H8
CONECT      C4A    4 C5A  O14  C3A  H9
CONECT      O14    2 C4A  PA4
CONECT      PA4    4 O14  O34  O24  O44
CONECT      O34    2 PA4  H10
CONECT      O24    1 PA4
CONECT      O44    2 PA4  H11
CONECT      C3A    4 C4A  O13  C2A  H12
CONECT      O13    2 C3A  PA3
CONECT      PA3    4 O13  O23  O43  O33
CONECT      O23    2 PA3  H13
CONECT      O43    2 PA3  H14
CONECT      O33    1 PA3
CONECT      C2A    4 C3A  O12  C1A  H15
CONECT      O12    2 C2A  PA2
CONECT      PA2    4 O12  O32  O42  O22
CONECT      O32    1 PA2
CONECT      O42    2 PA2  H16
CONECT      O22    2 PA2  H17
CONECT      C1A    4 C6A  C2A  O11  H18
CONECT      O11    2 C1A  CA1
CONECT      CA1    3 O11  O21  CB1
CONECT      O21    1 CA1
CONECT      CB1    4 CA1  PB1  H19  H20
CONECT      PB1    4 CB1  O51  O61  O71
CONECT      O51    2 PB1  H21
CONECT      O61    1 PB1
CONECT      O71    2 PB1  H22
xxCONECT      H1     1 O65
xxCONECT      H2     1 O75
CONECT      H3     1 CB5
CONECT      H4     1 CB5
CONECT      H5     1 C5A
CONECT      H6     1 C6A
xxCONECT      H7     1 O26
xxCONECT      H8     1 O36
CONECT      H9     1 C4A
xxCONECT      H10    1 O34
xxCONECT      H11    1 O44
CONECT      H12    1 C3A
xxCONECT      H13    1 O23
xxCONECT      H14    1 O43
CONECT      H15    1 C2A
xxCONECT      H16    1 O42
xxCONECT      H17    1 O22
CONECT      H18    1 C1A
CONECT      H19    1 CB1
CONECT      H20    1 CB1
xxCONECT      H21    1 O51
xxCONECT      H22    1 O71
END   
HET    4WY             64
HETNAM     4WY {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cycloh
HETNAM   2 4WY exane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosp
HETNAM   3 4WY honic acid)
FORMUL      4WY    C10 H22 O26 P6

RESIDUE   4WZ     68
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O55    1 PB5
CONECT      PB5    4 O55  O65  O75  CB5
CONECT      O65    2 PB5  H7
CONECT      O75    2 PB5  H8
CONECT      CB5    4 PB5  PA5  H9   H10
CONECT      PA5    4 CB5  O25  O35  O15
CONECT      O25    2 PA5  H11
CONECT      O35    1 PA5
CONECT      O15    2 C5   PA5
CONECT      O16    2 C6   PA6
CONECT      PA6    4 O16  O46  O36  O26
CONECT      O46    2 PA6  H12
CONECT      O36    1 PA6
CONECT      O26    2 PA6  H13
CONECT      O14    2 C4   PA4
CONECT      PA4    4 O14  O24  O44  O34
CONECT      O24    2 PA4  H14
CONECT      O44    2 PA4  H15
CONECT      O34    1 PA4
CONECT      O13    2 C3   PA3
CONECT      PA3    4 O13  O43  O33  O23
CONECT      O43    1 PA3
CONECT      O33    2 PA3  H16
CONECT      O23    2 PA3  H17
CONECT      O12    2 C2   PA2
CONECT      PA2    4 O12  O42  O22  O32
CONECT      O42    2 PA2  H18
CONECT      O22    2 PA2  H19
CONECT      O32    1 PA2
CONECT      O11    2 C1   PA1
CONECT      PA1    4 O11  O21  O31  CB1
CONECT      O21    2 PA1  H20
CONECT      O31    1 PA1
CONECT      CB1    4 PA1  PB1  H21  H22
CONECT      PB1    4 CB1  O61  O71  O51
CONECT      O61    2 PB1  H23
CONECT      O71    1 PB1
CONECT      O51    2 PB1  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H7     1 O65
xxCONECT      H8     1 O75
CONECT      H9     1 CB5
CONECT      H10    1 CB5
xxCONECT      H11    1 O25
xxCONECT      H12    1 O46
xxCONECT      H13    1 O26
xxCONECT      H14    1 O24
xxCONECT      H15    1 O44
xxCONECT      H16    1 O33
xxCONECT      H17    1 O23
xxCONECT      H18    1 O42
xxCONECT      H19    1 O22
xxCONECT      H20    1 O21
CONECT      H21    1 CB1
CONECT      H22    1 CB1
xxCONECT      H23    1 O61
xxCONECT      H24    1 O51
END   
HET    4WZ             68
HETNAM     4WZ {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cycloh
HETNAM   2 4WZ exane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}b
HETNAM   3 4WZ is(phosphonic acid)
FORMUL      4WZ    C8 H24 O28 P8

RESIDUE   4X1     32
CONECT      CAJ    4 CAH  NAN  H1   H2
CONECT      CAH    4 CAJ  CAL  H3   H4
CONECT      CAL    3 CAH  CAD  CAM
CONECT      CAD    3 CAL  CAB  H5
CONECT      CAB    3 CAD  CAC  H6
CONECT      CAC    3 CAB  CAE  H7
CONECT      CAE    3 CAC  CAM  H8
CONECT      CAM    3 CAL  CAE  CAK
CONECT      CAK    4 CAM  NAN  H9   H10
CONECT      NAN    3 CAJ  CAK  CAI
CONECT      CAI    4 NAN  CAG  H12  H13
CONECT      CAG    4 CAI  CAF  H14  H15
CONECT      CAF    4 CAG  NAA  H16  H17
CONECT      NAA    3 CAF  H18  H19
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAD
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAE
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAF
CONECT      H17    1 CAF
CONECT      H18    1 NAA
CONECT      H19    1 NAA
END   
HET    4X1             32
HETNAM     4X1 3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
FORMUL      4X1    C12 H18 N2

RESIDUE   4X2     36
CONECT      N12    3 C13  C21  C11
CONECT      C13    3 N12  N14  C19
CONECT      C15    3 N14  N16  H1
CONECT      C17    3 N16  O18  C19
CONECT      C21    3 N12  N20  H2
CONECT      O01    2 P02  H3
CONECT      P02    4 O01  O03  O04  C05
CONECT      O03    2 P02  H4
CONECT      O04    1 P02
CONECT      C05    4 P02  C06  H5   H6
CONECT      C06    4 C05  O07  H7   H8
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  C09  C11  H9
CONECT      C09    4 C08  O10  H10  H11
CONECT      O10    2 C09  H12
CONECT      C11    4 N12  C08  H13  H14
CONECT      N14    2 C13  C15
CONECT      N16    3 C15  C17  H15
CONECT      O18    1 C17
CONECT      C19    3 C13  C17  N20
CONECT      N20    2 C21  C19
CONECT      H1     1 C15
CONECT      H2     1 C21
xxCONECT      H3     1 O01
xxCONECT      H4     1 O03
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 O10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 N16
END   
HET    4X2             36
HETNAM     4X2 (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)
HETNAM   2 4X2 propan-2-yl]oxy}ethyl)phosphonic acid
FORMUL      4X2    C10 H15 N4 O6 P1

RESIDUE   4X3     29
CONECT      CAH    4 CAG  NAM  H1   H2
CONECT      CAG    4 CAH  CAL  H3   H4
CONECT      CAL    3 CAG  CAJ  CAK
CONECT      CAJ    3 CAL  NAB  CAD
CONECT      NAB    3 CAJ  H5   H6
CONECT      CAD    3 CAJ  CAC  H7
CONECT      CAC    3 CAD  CAE  H8
CONECT      CAE    3 CAC  CAK  H9
CONECT      CAK    3 CAL  CAE  CAI
CONECT      CAI    4 CAK  NAM  H10  H11
CONECT      NAM    3 CAH  CAI  CAF
CONECT      CAF    4 NAM  CAA  H13  H14
CONECT      CAA    4 CAF  H15  H16  H17
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 NAB
CONECT      H6     1 NAB
CONECT      H7     1 CAD
CONECT      H8     1 CAC
CONECT      H9     1 CAE
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
END   
HET    4X3             29
HETNAM     4X3 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
FORMUL      4X3    C11 H16 N2

RESIDUE   4X4     46
CONECT      N1     3 C2   C6   HN1
CONECT      O1     2 C21  C24
CONECT      C2     3 N1   C3   C7
CONECT      N2     3 C3   C8   C10
CONECT      O2     1 C20
CONECT      C3     3 C2   N2   C4
CONECT      N3     2 C12  C14
CONECT      O3     2 C6   C28
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C18  C20  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   O3   C5
CONECT      C7     3 C2   C8   C17
CONECT      C8     3 N2   C7   C12
CONECT      C10    3 N2   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N3   C8   C11
CONECT      C14    3 N3   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C7   C18  H17 H17A
CONECT      C18    4 N4   C17  H18 H18A
CONECT      C20    3 O2   N4   C21
CONECT      C21    3 O1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 O1   C23  H24
CONECT      C28    4 O3   H28 H28A H28B
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HN1    1 N1
END   
HET    4X4             46
HETNAM     4X4 N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11
HETNAM   2 4X4 -yl)ethyl]furan-2-carboxamide
FORMUL      4X4    C21 H18 N4 O3

RESIDUE   4X6     26
CONECT      CAG    4 CAF  NAL  H1   H2
CONECT      CAF    4 CAG  CAK  H3   H4
CONECT      CAK    3 CAF  CAI  CAJ
CONECT      CAI    3 CAK  NAB  CAD
CONECT      NAB    3 CAI  H5   H6
CONECT      CAD    3 CAI  CAC  H7
CONECT      CAC    3 CAD  CAE  H8
CONECT      CAE    3 CAC  CAJ  H9
CONECT      CAJ    3 CAK  CAE  CAH
CONECT      CAH    4 CAJ  NAL  H10  H11
CONECT      NAL    3 CAG  CAH  CAA
CONECT      CAA    4 NAL  H13  H14  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 NAB
CONECT      H6     1 NAB
CONECT      H7     1 CAD
CONECT      H8     1 CAC
CONECT      H9     1 CAE
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
END   
HET    4X6             26
HETNAM     4X6 2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
FORMUL      4X6    C10 H14 N2

RESIDUE   4X7     38
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C4   C2
CONECT      OAE    2 PAV  H5
CONECT      PAV    4 OAE  OAF  OAC  CAJ
CONECT      OAF    2 PAV  H6
CONECT      OAC    1 PAV
CONECT      CAJ    4 PAV  CAI  H7   H8
CONECT      CAI    4 CAJ  OAO  H9   H10
CONECT      OAO    2 CAI  CAT
CONECT      CAT    4 OAO  CAH  CAK  H11
CONECT      CAH    4 CAT  OAD  H12  H13
CONECT      OAD    2 CAH  H14
CONECT      CAK    4 CAT  N9   H15  H16
CONECT      N9     3 C4   C8   CAK
CONECT      C2     3 N1   N2   N3
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
xxCONECT      H5     1 OAE
xxCONECT      H6     1 OAF
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAT
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 OAD
CONECT      H15    1 CAK
CONECT      H16    1 CAK
END   
HET    4X7             38
HETNAM     4X7 (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3
HETNAM   2 4X7 -hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
FORMUL      4X7    C10 H16 N5 O6 P1

RESIDUE   4X8     40
CONECT      CAJ    4 CAI  NAT  H1   H2
CONECT      CAI    4 CAJ  CAQ  H3   H4
CONECT      CAQ    3 CAI  CAG  CAS
CONECT      CAG    3 CAQ  CAD  H5
CONECT      CAD    3 CAG  CAF  H6
CONECT      CAF    3 CAD  CAO  H7
CONECT      CAO    3 CAF  NAC  CAS
CONECT      NAC    3 CAO  H8   H9
CONECT      CAS    3 CAQ  CAO  CAL
CONECT      CAL    4 CAS  NAT  H10  H11
CONECT      NAT    3 CAJ  CAL  CAK
CONECT      CAK    4 NAT  CAR  H13  H14
CONECT      CAR    3 CAK  NAM  CAP
CONECT      NAM    2 CAR  CAE
CONECT      CAE    3 NAM  CAH  H15
CONECT      CAH    3 CAE  CAN  H16
CONECT      CAN    3 CAH  NAB  CAP
CONECT      NAB    3 CAN  H17  H18
CONECT      CAP    3 CAR  CAN  CAA
CONECT      CAA    4 CAP  H19  H20  H21
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 NAC
CONECT      H9     1 NAC
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAE
CONECT      H16    1 CAH
CONECT      H17    1 NAB
CONECT      H18    1 NAB
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
END   
HET    4X8             40
HETNAM     4X8 2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrah
HETNAM   2 4X8 ydroisoquinolin-8-amine
FORMUL      4X8    C16 H20 N4

RESIDUE   4X9     43
CONECT      C1     4 O3   F23  F24  F25
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      O10    2 C7   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  O28
CONECT      C19    3 C18  C20  CL
CONECT      C20    3 C19  C26  N30
CONECT      C22    3 C17  C29  N30
CONECT      F23    1 C1
CONECT      F24    1 C1
CONECT      F25    1 C1
CONECT      C26    4 C20  H26 H26A H26B
CONECT      CL     1 C19
CONECT      O28    2 C18 HO28
CONECT      C29    4 C22  H29 H29A H29B
CONECT      N30    2 C20  C22
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    4X9             43
HETNAM     4X9 3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy
HETNAM   2 4X9 ]phenyl}pyridin-4-ol
FORMUL      4X9    C20 H15 Cl1 F3 N1 O3

RESIDUE   4XA     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C22
CONECT      O1     1 C15
CONECT      O2     2 C17  C18
CONECT      N1     3 C7   C8   C9
CONECT      N2     3 N3   C15  H2
CONECT      N3     2 N2   C16
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 N1   C5   H4
CONECT      C8     3 N1   C6   H5
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      C15    3 O1   N2   C11
CONECT      C16    3 N3   C17  H10
CONECT      C17    3 O2   C16  C20
CONECT      C18    3 O2   C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C17  C19  H13
CONECT      C21    4 C3   H14  H15  H16
CONECT      C22    4 C2   H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
END   
HET    4XA             46
HETNAM     4XA 3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmet
HETNAM   2 4XA hylidene]benzohydrazide
FORMUL      4XA    C22 H19 N3 O2

RESIDUE   4XB     54
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C10  C11  HN
CONECT      O      2 C2   C3
CONECT      C1     3 C    C2   C13
CONECT      O1     2 C7   C8
CONECT      C2     3 O    C1   C14
CONECT      O2     1 C14
CONECT      C3     3 O    C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O1   C6   C13
CONECT      C8     4 O1   C9   C12  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 N    C9   H10 H10A
CONECT      C11    4 N    C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C13    3 C1   C3   C7
CONECT      C14    3 C2   O2   OAR
CONECT      C15    4 OAQ  H15 H15A H15B
CONECT      C19    4 C20  OAR  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  OAQ
CONECT      C25    3 C20  C24  H25
CONECT      OAQ    2 C15  C24
CONECT      OAR    2 C14  C19
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    4XB             54
HETNAM     4XB 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzof
HETNAM   2 4XB uran-2-carboxylate
FORMUL      4XB    C23 H25 N1 O5

RESIDUE   4XC     36
CONECT      CAJ    4 CAH  NAQ  H1   H2
CONECT      CAH    4 CAJ  CAO  H3   H4
CONECT      CAO    3 CAH  CAF  CAP
CONECT      CAF    3 CAO  CAD  H5
CONECT      CAD    3 CAF  CAE  H6
CONECT      CAE    3 CAD  CAN  H7
CONECT      CAN    3 CAE  NAB  CAP
CONECT      NAB    3 CAN  H8   H9
CONECT      CAP    3 CAO  CAN  CAK
CONECT      CAK    4 CAP  NAQ  H10  H11
CONECT      NAQ    3 CAJ  CAK  CAI
CONECT      CAI    4 NAQ  CAG  H13  H14
CONECT      CAG    4 CAI  CAM  H15  H16
CONECT      CAM    3 CAG  OAC  NAL
CONECT      OAC    1 CAM
CONECT      NAL    3 CAM  CAA  H17
CONECT      CAA    4 NAL  H18  H19  H20
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 NAB
CONECT      H9     1 NAB
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 NAL
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
END   
HET    4XC             36
HETNAM     4XC 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpro
HETNAM   2 4XC panamide
FORMUL      4XC    C13 H19 N3 O1

RESIDUE   4XD     33
CONECT      CAI    4 CAG  NAO  H1   H2
CONECT      CAG    4 CAI  CAM  H3   H4
CONECT      CAM    3 CAG  CAE  CAN
CONECT      CAE    3 CAM  CAC  H5
CONECT      CAC    3 CAE  CAD  H6
CONECT      CAD    3 CAC  CAL  H7
CONECT      CAL    3 CAD  NAB  CAN
CONECT      NAB    3 CAL  H8   H9
CONECT      CAN    3 CAM  CAL  CAJ
CONECT      CAJ    4 CAN  NAO  H10  H11
CONECT      NAO    3 CAI  CAJ  CAH
CONECT      CAH    4 NAO  CAF  H13  H14
CONECT      CAF    4 CAH  OAK  H15  H16
CONECT      OAK    2 CAF  CAA
CONECT      CAA    4 OAK  H17  H18  H19
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 NAB
CONECT      H9     1 NAB
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
END   
HET    4XD             33
HETNAM     4XD 2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amin
HETNAM   2 4XD e
FORMUL      4XD    C12 H18 N2 O1

RESIDUE   4XE     37
CONECT      C2     3 C3   O1   N10
CONECT      C3     4 C2   N4   H16  H17
CONECT      N4     3 C3   C5   C9
CONECT      C5     4 N4   C6   H19  H18
CONECT      C6     4 C5   N7   H20  H21
CONECT      C8     4 N7   C9   H25  H24
CONECT      C11    4 C12  N10  H29  H28
CONECT      C12    4 C11  C13  H31  H30
CONECT      C13    4 C12  C14  H32  H33
CONECT      C14    4 C13  C15  H35  H34
CONECT      C15    4 C14  N10  H37  H36
CONECT      O1     1 C2
CONECT      N7     4 C6   C8   H23  H22
CONECT      C9     4 N4   C8   H26  H27
CONECT      N10    3 C2   C11  C15
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H19    1 C5
CONECT      H18    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H25    1 C8
CONECT      H24    1 C8
CONECT      H29    1 C11
CONECT      H28    1 C11
CONECT      H31    1 C12
CONECT      H30    1 C12
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      H35    1 C14
CONECT      H34    1 C14
CONECT      H37    1 C15
CONECT      H36    1 C15
CONECT      H23    1 N7
CONECT      H22    1 N7
CONECT      H26    1 C9
CONECT      H27    1 C9
END   
HET    4XE             37
HETNAM     4XE 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium
FORMUL      4XE    C11 H22 N3 O1 1+

RESIDUE   4XF     26
CONECT      C1     4 C2   H19  H18  H20
CONECT      C2     4 C1   N4   C8   H3
CONECT      N4     4 C2   H7   H5   H2
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      C11    3 C12  N10  N17
CONECT      C12    3 C11  C13  H22
CONECT      C13    3 C12  C14  H23
CONECT      C14    3 C13  C15  H24
CONECT      C15    3 C14  N16  N17
CONECT      N10    3 C8   C11  H21
CONECT      N16    3 C15  H25  H26
CONECT      N17    2 C11  C15
CONECT      H19    1 C1
CONECT      H18    1 C1
CONECT      H20    1 C1
CONECT      H3     1 C2
CONECT      H7     1 N4
CONECT      H5     1 N4
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H21    1 N10
CONECT      H25    1 N16
CONECT      H26    1 N16
CONECT      H2     1 N4
END   
HET    4XF             26
HETNAM     4XF (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-amini
HETNAM   2 4XF um
FORMUL      4XF    C8 H13 N4 O1 1+

RESIDUE   4XG     40
CONECT      CAK    4 CAH  NAQ  H1   H2
CONECT      CAH    4 CAK  CAN  H3   H4
CONECT      CAN    3 CAH  CAF  CAO
CONECT      CAF    3 CAN  CAD  H5
CONECT      CAD    3 CAF  CAE  H6
CONECT      CAE    3 CAD  CAM  H7
CONECT      CAM    3 CAE  NAC  CAO
CONECT      NAC    3 CAM  H8   H9
CONECT      CAO    3 CAN  CAM  CAL
CONECT      CAL    4 CAO  NAQ  H10  H11
CONECT      NAQ    3 CAK  CAL  CAJ
CONECT      CAJ    4 NAQ  CAG  H13  H14
CONECT      CAG    4 CAJ  CAI  H15  H16
CONECT      CAI    4 CAG  NAP  H17  H18
CONECT      NAP    3 CAI  CAB  CAA
CONECT      CAB    4 NAP  H20  H21  H22
CONECT      CAA    4 NAP  H23  H24  H25
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 NAC
CONECT      H9     1 NAC
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
END   
HET    4XG             40
HETNAM     4XG 2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinol
HETNAM   2 4XG in-8-amine
FORMUL      4XG    C14 H23 N3

RESIDUE   4XH     17
CONECT      C1     3 C4   C5   H1
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C1   C9   H5
CONECT      C6     3 C2   N10  H6
CONECT      C7     3 C3   C8   C9
CONECT      C8     3 C4   C7   N10
CONECT      C9     3 C5   C7   BR
CONECT      N10    2 C6   C8
CONECT      BR     1 C9
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
END   
HET    4XH             17
HETNAM     4XH 5-BROMOQUINOLINE
FORMUL      4XH    C9 H6 Br1 N1

RESIDUE   4XI     58
CONECT      C1     3 C12  C22  H1
CONECT      C2     3 C3   C25  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C25  H5
CONECT      C7     4 C8   N1   H6   H7
CONECT      C8     3 C7   C9   S1
CONECT      C10    3 C11  C9   H8
CONECT      C11    3 C10  C13  S1
CONECT      C12    3 C1   C19  H9
CONECT      C13    3 C11  N2   O1
CONECT      C14    4 C17  C24  H10  H11
CONECT      C15    4 C16  C24  H12  H13
CONECT      C16    4 C15  N3   H14  H15
CONECT      C17    4 C14  N3   H16  H17
CONECT      C19    3 C12  C20  H18
CONECT      C21    3 C22  C20  N1
CONECT      C22    3 C1   C21  C24
CONECT      C23    4 C25  C24  N1   H19
CONECT      C25    3 C2   C6   C23
CONECT      C18    4 N3   H20  H21  H22
CONECT      C20    3 C19  C21  H23
CONECT      C24    4 C14  C15  C22  C23
CONECT      C9     3 C8   C10  H24
CONECT      N1     3 C7   C21  C23
CONECT      N2     3 C13  O2   H25
CONECT      N3     3 C16  C17  C18
CONECT      O1     1 C13
CONECT      O2     2 N2   H27
CONECT      S1     2 C8   C11
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C20
CONECT      H24    1 C9
CONECT      H25    1 N2
CONECT      H27    1 O2
END   
HET    4XI             58
HETNAM     4XI 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3
HETNAM   2 4XI ,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-car
HETNAM   3 4XI boxamide
FORMUL      4XI    C25 H26 Cl N3 O2 S

RESIDUE   4XJ     40
CONECT      C3     4 O2   H1   H2   H3
CONECT      CAI    4 CAG  NAO  H4   H5
CONECT      CAG    4 CAI  CAM  H6   H7
CONECT      CAM    3 CAG  CAE  CAN
CONECT      CAE    3 CAM  CAC  H8
CONECT      CAC    3 CAE  CAD  H9
CONECT      CAD    3 CAC  CAL  H10
CONECT      CAL    3 CAD  NAB  CAN
CONECT      NAB    3 CAL  H11  H12
CONECT      CAN    3 CAM  CAL  CAJ
CONECT      CAJ    4 CAN  NAO  H13  H14
CONECT      NAO    3 CAI  CAJ  CAH
CONECT      CAH    4 NAO  C1   CAF  H16
CONECT      C1     4 CAH  O2   H17  H18
CONECT      O2     2 C3   C1
CONECT      CAF    4 CAH  OAK  H19  H20
CONECT      OAK    2 CAF  CAA
CONECT      CAA    4 OAK  H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAE
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 NAB
CONECT      H12    1 NAB
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H16    1 CAH
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 CAF
CONECT      H20    1 CAF
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
END   
HET    4XJ             40
HETNAM     4XJ 2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquino
HETNAM   2 4XJ lin-8-amine
FORMUL      4XJ    C14 H22 N2 O2

RESIDUE   4XK     47
CONECT      CAM    4 CAI  NAU  H1   H2
CONECT      CAI    4 CAM  CAS  H3   H4
CONECT      CAS    3 CAI  CAQ  CAR
CONECT      CAQ    3 CAS  NAA  CAC
CONECT      NAA    3 CAQ  H5   H6
CONECT      CAC    3 CAQ  CAB  H7
CONECT      CAB    3 CAC  CAD  H8
CONECT      CAD    3 CAB  CAR  H9
CONECT      CAR    3 CAS  CAD  CAN
CONECT      CAN    4 CAR  NAU  H10  H11
CONECT      NAU    3 CAM  CAN  CAL
CONECT      CAL    4 NAU  CAE  H13  H14
CONECT      CAE    4 CAL  CAF  H15  H16
CONECT      CAF    4 CAE  OAP  H17  H18
CONECT      OAP    2 CAF  CAT
CONECT      CAT    4 OAP  CAJ  CAK  H19
CONECT      CAJ    4 CAT  CAG  H20  H21
CONECT      CAG    4 CAJ  OAO  H22  H23
CONECT      OAO    2 CAG  CAH
CONECT      CAH    4 OAO  CAK  H24  H25
CONECT      CAK    4 CAT  CAH  H26  H27
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 NAA
CONECT      H6     1 NAA
CONECT      H7     1 CAC
CONECT      H8     1 CAB
CONECT      H9     1 CAD
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAF
CONECT      H19    1 CAT
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAG
CONECT      H23    1 CAG
CONECT      H24    1 CAH
CONECT      H25    1 CAH
CONECT      H26    1 CAK
CONECT      H27    1 CAK
END   
HET    4XK             47
HETNAM     4XK 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetra
HETNAM   2 4XK hydroisoquinolin-5-amine
FORMUL      4XK    C17 H26 N2 O2

RESIDUE   4XL     45
CONECT      CAM    4 CAH  NAT  H1   H2
CONECT      CAH    4 CAM  CAQ  H3   H4
CONECT      CAQ    3 CAH  CAD  CAR
CONECT      CAD    3 CAQ  CAB  H5
CONECT      CAB    3 CAD  CAC  H6
CONECT      CAC    3 CAB  CAP  H7
CONECT      CAP    3 CAC  NAA  CAR
CONECT      NAA    3 CAP  H8   H9
CONECT      CAR    3 CAQ  CAP  CAN
CONECT      CAN    4 CAR  NAT  H10  H11
CONECT      NAT    3 CAM  CAN  CAJ
CONECT      CAJ    4 NAT  CAE  H13  H14
CONECT      CAE    4 CAJ  CAI  H15  H16
CONECT      CAI    4 CAE  NAS  H17  H18
CONECT      NAS    3 CAI  CAK  CAL
CONECT      CAK    4 NAS  CAF  H20  H21
CONECT      CAF    4 CAK  OAO  H22  H23
CONECT      OAO    2 CAF  CAG
CONECT      CAG    4 OAO  CAL  H24  H25
CONECT      CAL    4 NAS  CAG  H26  H27
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAD
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 NAA
CONECT      H9     1 NAA
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAF
CONECT      H23    1 CAF
CONECT      H24    1 CAG
CONECT      H25    1 CAG
CONECT      H26    1 CAL
CONECT      H27    1 CAL
END   
HET    4XL             45
HETNAM     4XL 2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquino
HETNAM   2 4XL lin-8-amine
FORMUL      4XL    C16 H25 N3 O1

RESIDUE   4XM     47
CONECT      CAM    4 CAI  NAU  H1   H2
CONECT      CAI    4 CAM  CAR  H3   H4
CONECT      CAR    3 CAI  CAD  CAS
CONECT      CAD    3 CAR  CAB  H5
CONECT      CAB    3 CAD  CAC  H6
CONECT      CAC    3 CAB  CAQ  H7
CONECT      CAQ    3 CAC  NAA  CAS
CONECT      NAA    3 CAQ  H8   H9
CONECT      CAS    3 CAR  CAQ  CAN
CONECT      CAN    4 CAS  NAU  H10  H11
CONECT      NAU    3 CAM  CAN  CAL
CONECT      CAL    4 NAU  CAE  H13  H14
CONECT      CAE    4 CAL  CAF  H15  H16
CONECT      CAF    4 CAE  OAP  H17  H18
CONECT      OAP    2 CAF  CAT
CONECT      CAT    4 OAP  CAJ  CAK  H19
CONECT      CAJ    4 CAT  CAG  H20  H21
CONECT      CAG    4 CAJ  OAO  H22  H23
CONECT      OAO    2 CAG  CAH
CONECT      CAH    4 OAO  CAK  H24  H25
CONECT      CAK    4 CAT  CAH  H26  H27
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAD
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 NAA
CONECT      H9     1 NAA
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAF
CONECT      H19    1 CAT
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAG
CONECT      H23    1 CAG
CONECT      H24    1 CAH
CONECT      H25    1 CAH
CONECT      H26    1 CAK
CONECT      H27    1 CAK
END   
HET    4XM             47
HETNAM     4XM 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetra
HETNAM   2 4XM hydroisoquinolin-8-amine
FORMUL      4XM    C17 H26 N2 O2

RESIDUE   4XN     64
CONECT      C10    3 C12  C09  H11
CONECT      C12    3 C10  C13  C18
CONECT      C13    3 C12  C15  H14
CONECT      C15    3 C13  C17  H16
CONECT      C19    3 C21  C18  H20
CONECT      C21    3 C19  C23  H22
CONECT      C24    3 C23  C26  H25
CONECT      N29    2 C30  C28
CONECT      C30    4 N29  C31  C34  C37
CONECT      C31    4 C30  C34  H33  H32
CONECT      C34    4 C30  C31  H35  H36
CONECT      C01    4 N05  H04  H02  H03
CONECT      N05    3 C01  N06  C17
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C09  H08
CONECT      C09    3 C10  C07  C17
CONECT      C17    3 C15  N05  C09
CONECT      C18    3 C12  C19  C26
CONECT      C23    3 C21  C24  C28
CONECT      C26    3 C24  C18  H27
CONECT      C28    3 N29  C23  N39
CONECT      C37    3 C30  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C28  C37  C40
CONECT      C40    4 N39  C43  H42  H41
CONECT      C43    4 C40  C45  C52  H44
CONECT      C45    4 C43  C48  H46  H47
CONECT      C48    4 C45  N51  H49  H50
CONECT      N51    3 C48  C52  C55
CONECT      C52    4 C43  N51  H54  H53
CONECT      C55    3 N51  O56  C57
CONECT      O56    1 C55
CONECT      C57    4 C55  C59  C62  H58
CONECT      C59    4 C57  C62  H61  H60
CONECT      C62    4 C57  C59  H63  H64
CONECT      H11    1 C10
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H20    1 C19
CONECT      H22    1 C21
CONECT      H25    1 C24
CONECT      H33    1 C31
CONECT      H32    1 C31
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H04    1 C01
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H08    1 C07
CONECT      H27    1 C26
CONECT      H42    1 C40
CONECT      H41    1 C40
CONECT      H44    1 C43
CONECT      H46    1 C45
CONECT      H47    1 C45
CONECT      H49    1 C48
CONECT      H50    1 C48
CONECT      H54    1 C52
CONECT      H53    1 C52
CONECT      H58    1 C57
CONECT      H61    1 C59
CONECT      H60    1 C59
CONECT      H63    1 C62
CONECT      H64    1 C62
END   
HET    4XN             64
HETNAM     4XN 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}
HETNAM   2 4XN -5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[
HETNAM   3 4XN 2.4]hept-4-en-7-one
FORMUL      4XN    C28 H29 N5 O2

RESIDUE   4XO     45
CONECT      C10    3 C14  C0V  H1
CONECT      C11    3 C14  N0W  H2
CONECT      C14    3 C10  C11  C16
CONECT      C17    3 C18  C01  H3
CONECT      C18    3 C17  C13  H4
CONECT      C19    2 C13  N5
CONECT      N2     2 C9   C12
CONECT      N1     3 C04  C0Y  H5
CONECT      C9     3 N2   N01  H6
CONECT      N01    2 C9   C04
CONECT      C04    3 N1   N01  N3
CONECT      N3     2 C04  C12
CONECT      C12    3 N2   N3   N4
CONECT      N4     3 C12  C01  H7
CONECT      C13    3 C18  C19  C02
CONECT      C02    3 C13  C15  H8
CONECT      C15    3 C02  C01  H9
CONECT      C01    3 C17  N4   C15
CONECT      N5     1 C19
CONECT      N19    1 C16
CONECT      C16    2 C14  N19
CONECT      N0W    3 C11  C0X  C0V
CONECT      C0X    3 N0W  C0Y  C7
CONECT      C0V    3 C10  N0W  C0C
CONECT      C0Y    3 N1   C0X  C0Z
CONECT      C0Z    3 C0Y  C0C  C8
CONECT      C0C    3 C0V  C0Z  H10
CONECT      C7     4 C0X  H11  H12  H13
CONECT      C8     4 C0Z  H14  H15  H16
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 N1
CONECT      H6     1 C9
CONECT      H7     1 N4
CONECT      H8     1 C02
CONECT      H9     1 C15
CONECT      H10    1 C0C
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
END   
HET    4XO             45
HETNAM     4XO 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-
HETNAM   2 4XO 5,7-dimethylindolizine-2-carbonitrile
FORMUL      4XO    C21 H16 N8

RESIDUE   4XP     29
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   C7   N3
CONECT      N1     3 C7   C8   N2
CONECT      C7     3 C6   N1   H5
CONECT      C8     4 N1   H6   H7   H8
CONECT      N2     2 N1   N3
CONECT      N3     2 C6   N2
CONECT      N4     2 C2   N5
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     3 N4   C3   C1
CONECT      C1     3 C2   N    H11
CONECT      N5     2 N4   N
CONECT      N      3 C1   N5   C
CONECT      C      4 N    H12  H13  H14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    4XP             29
HETNAM     4XP 4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
FORMUL      4XP    C9 H14 N6

RESIDUE   4XQ     47
CONECT      C14    4 C15  C31  H1   H2
CONECT      C15    4 C14  N6   H3   H4
CONECT      C16    3 N6   C17  H5
CONECT      N6     3 C15  C16  N8
CONECT      C17    3 C16  C18  N7
CONECT      C18    4 C17  C19  H6   H7
CONECT      N7     2 C17  N8
CONECT      C19    4 C18  C20  H8   H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      N8     2 N6   N7
CONECT      C23    3 C22  C24  N12
CONECT      C24    3 C23  N9   H16
CONECT      C25    4 N9   C30  H17  H18
CONECT      N9     3 C24  C25  N11
CONECT      C29    4 C30  H19  H20  H21
CONECT      C30    4 C25  C29  H22  H23
CONECT      N11    2 N9   N12
CONECT      N12    2 C23  N11
CONECT      C31    4 C14  H24  H25  H26
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
END   
HET    4XQ             47
HETNAM     4XQ 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
FORMUL      4XQ    C15 H26 N6

RESIDUE   4XR     22
CONECT      O11    2 C11  H1
CONECT      C11    4 O11  O51  C21  H2
CONECT      O51    2 C11  C51
CONECT      C21    4 C11  N21  C31  H3
CONECT      N21    3 C21  H4   H5
CONECT      C31    4 C21  C41  H7   H8
CONECT      C41    3 C31  C51  H9
CONECT      C51    3 O51  C41  C61
CONECT      C61    4 C51  N61  H10  H11
CONECT      N61    3 C61  H12  H13
CONECT      H1     1 O11
CONECT      H2     1 C11
CONECT      H3     1 C21
CONECT      H4     1 N21
CONECT      H5     1 N21
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C41
CONECT      H10    1 C61
CONECT      H11    1 C61
CONECT      H12    1 N61
CONECT      H13    1 N61
END   
HET    4XR             22
HETNAM     4XR (2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-
HETNAM   2 4XR ol
FORMUL      4XR    C6 H12 N2 O2

RESIDUE   4XS     20
CONECT      C2     3 C1   N    CL5
CONECT      C3     3 N4   N    C6
CONECT      N4     2 C3   C
CONECT      C7     4 C6   C8   H1   H2
CONECT      C9     4 C1   H3   H4   H5
CONECT      CL     1 C
CONECT      C      3 N4   CL   C1
CONECT      C1     3 C2   C9   C
CONECT      N      2 C2   C3
CONECT      CL5    1 C2
CONECT      C6     4 C3   C7   C8   H6
CONECT      C8     4 C7   C6   H7   H8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
END   
HET    4XS             20
HETNAM     4XS 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
FORMUL      4XS    C8 H8 Cl2 N2

RESIDUE   4XU     55
CONECT      C3     3 N2   C4   N5
CONECT      C7     4 N5   C8   H1   H2
CONECT      C9     3 C13  S    N10
CONECT      C11    3 C12  C8   N10
CONECT      C12    4 C11  H3   H4   H5
CONECT      C13    4 C9   H6   H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C18    3 C17  C19  H11
CONECT      C20    3 C21  C19  C23
CONECT      C21    3 C20  N22  C26
CONECT      C      3 N    CL   C4
CONECT      N      2 C    C1
CONECT      O      2 C1   C14
CONECT      S      2 C9   C8
CONECT      CL     1 C
CONECT      C1     3 N    O    N2
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   C    C6
CONECT      N5     3 C3   C7   H12
CONECT      C6     4 C4   H13  H14  H15
CONECT      C8     3 C7   C11  S
CONECT      N10    2 C9   C11
CONECT      C14    4 C15  O    H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    3 C18  C16  N22
CONECT      C19    3 C18  C20  H20
CONECT      N22    2 C21  C17
CONECT      C23    3 C20  C24  H21
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C21  C25  H24
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 N5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C26
END   
HET    4XU             55
HETNAM     4XU 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-me
HETNAM   2 4XU thyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine
FORMUL      4XU    C23 H24 Cl1 N5 O1 S1

RESIDUE   4XV     22
CONECT      C2     3 N    C1   N5
CONECT      C3     3 N4   C7   N
CONECT      N4     2 C3   C
CONECT      C7     4 C3   C9   C8   H1
CONECT      C9     4 C7   C8   H2   H3
CONECT      C      3 N4   C1   CL
CONECT      N      2 C2   C3
CONECT      C1     3 C2   C    C6
CONECT      N5     3 C2   H4   H5
CONECT      C6     4 C1   H6   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      CL     1 C
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 N5
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    4XV             22
HETNAM     4XV 6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
FORMUL      4XV    C8 H10 Cl1 N3

RESIDUE   4XW     58
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   C18  H5
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  C19  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C14  C20  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  O21  O22
CONECT      C16    4 C1   H21  H22  H23
CONECT      C17    4 C1   H24  H25  H26
CONECT      C18    4 C5   H27  H28  H29
CONECT      C19    4 C9   H30  H31  H32
CONECT      C20    4 C13  H33  H34  H35
CONECT      O21    2 C15  H36
CONECT      O22    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 O21
END   
HET    4XW             58
HETSYN     4XW 9-cis-13,14-dihydroretinoic acid
HETNAM     4XW (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-d
HETNAM   2 4XW ecahydroretinoic acid
FORMUL      4XW    C20 H36 O2

RESIDUE   4XX     14
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    3 CAA  OAE  CAH
CONECT      OAE    2 CAG  CAD
CONECT      CAD    4 OAE  CAF  H4   H5
CONECT      CAF    3 CAD  OAB  CAH
CONECT      OAB    1 CAF
CONECT      CAH    3 CAG  CAF  OAC
CONECT      OAC    2 CAH  H6
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 OAC
END   
HET    4XX             14
HETNAM     4XX 4-hydroxy-5-methylfuran-3(2H)-one
FORMUL      4XX    C5 H6 O3

RESIDUE   4XY     31
CONECT      C3     3 N2   C4   N12
CONECT      C5     4 C7   C1   C6   H1
CONECT      C7     4 C5   C6   H2   H3
CONECT      C9     4 C10  H4   H5   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    4 C10  N12  H9   H10
CONECT      C      3 N    C4   CL
CONECT      N      2 C    C1
CONECT      C1     3 C5   N    N2
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   C    C8
CONECT      C6     4 C5   C7   H11  H12
CONECT      C8     4 C4   H13  H14  H15
CONECT      CL     1 C
CONECT      N12    3 C3   C11  H16
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 N12
END   
HET    4XY             31
HETNAM     4XY 6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-ami
HETNAM   2 4XY ne
FORMUL      4XY    C11 H16 Cl1 N3

RESIDUE   4Y0     41
CONECT      N1     3 C4   N5   H1
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   N5   N6
CONECT      C4     3 N1   C2   C13
CONECT      N5     2 N1   C3
CONECT      N6     3 C3   C7   H6
CONECT      C7     3 N6   C9   O2
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O17
CONECT      C12    3 C11  C16  O18
CONECT      C13    3 C4   C19  C20
CONECT      C15    3 C9   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      O17    2 C11  C21
CONECT      O18    2 C12  C
CONECT      C19    3 C13  C23  H19
CONECT      C20    3 C13  C22  H20
CONECT      C21    4 O17 H211 H212 H213
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C19  C24  H23
CONECT      O2     1 C7
CONECT      C      4 O18  HC1  HC2  HC3
CONECT      C24    3 C22  C23  H24
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H24    1 C24
END   
HET    4Y0             41
HETNAM     4Y0 3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
FORMUL      4Y0    C18 H17 N3 O3

RESIDUE   4Y1     46
CONECT      C3     3 N6   N2   C4
CONECT      C5     4 C4   H1   H2   H3
CONECT      N6     3 C3   C7   H4
CONECT      C7     4 N6   C8   H5   H6
CONECT      C9     3 C12  S    N10
CONECT      C11    3 C13  C8   N10
CONECT      C12    4 C9   H7   H8   H9
CONECT      C13    4 C11  H10  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      N17    2 C18  C16
CONECT      C18    3 N17  C19  H15
CONECT      C20    3 C21  C19  H16
CONECT      C21    3 C20  C16  H17
CONECT      C      3 N    CL   C4
CONECT      N      2 C    C1
CONECT      O      2 C1   C14
CONECT      S      2 C9   C8
CONECT      CL     1 C
CONECT      C1     3 N    O    N2
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   C5   C
CONECT      C8     3 C7   C11  S
CONECT      N10    2 C9   C11
CONECT      C14    4 C15  O    H18  H19
CONECT      C16    3 C15  N17  C21
CONECT      C19    3 C18  C20  H20
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C19
END   
HET    4Y1             46
HETNAM     4Y1 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-me
HETNAM   2 4Y1 thyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
FORMUL      4Y1    C18 H20 Cl1 N5 O1 S1

RESIDUE   4Y2     37
CONECT      C3     3 N2   C4   N16
CONECT      C5     4 C4   H1   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C9     3 C13  S    N10
CONECT      C11    3 C12  N10  C14
CONECT      C12    3 C11  C15  S
CONECT      C13    4 C9   H6   H7   H8
CONECT      C15    4 C12  N16  H9   H10
CONECT      C      3 N    C4   CL
CONECT      N      2 C    C1
CONECT      S      2 C9   C12
CONECT      C1     3 N    N2   C6
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   C5   C
CONECT      C6     4 C7   C1   C8   H11
CONECT      C8     4 C7   C6   H12  H13
CONECT      CL     1 C
CONECT      N10    2 C9   C11
CONECT      C14    4 C11  H14  H15  H16
CONECT      N16    3 C3   C15  H17
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N16
END   
HET    4Y2             37
HETNAM     4Y2 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-y
HETNAM   2 4Y2 l)methyl]-5-methylpyrimidin-4-amine
FORMUL      4Y2    C14 H17 Cl1 N4 S1

RESIDUE   4Y3     43
CONECT      N1     3 C2   C1'  C6
CONECT      C2     3 N1   O2   N3
CONECT      C4     3 C5   N3   N4
CONECT      C5     3 C4   C6   F
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  S    H3
CONECT      O4'    2 C4'  C1'
CONECT      S      4 C4'  C2'  H4   H5
CONECT      C2'    4 S    C1'  H6   H7
CONECT      C1'    4 N1   O4'  C2'  H8
CONECT      O1A    2 PA   H9
CONECT      O1B    1 PB
CONECT      O1G    2 PG   H10
CONECT      O2     1 C2
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H11
CONECT      O2G    1 PG
CONECT      N3     2 C2   C4
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG   H12
CONECT      N4     3 C4   H13  H14
CONECT      C6     3 N1   C5   H15
CONECT      F      1 C5
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 S
CONECT      H5     1 S
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
xxCONECT      H9     1 O1A
xxCONECT      H10    1 O1G
xxCONECT      H11    1 O2B
xxCONECT      H12    1 O3G
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H15    1 C6
END   
HET    4Y3             43
HETNAM     4Y3 [[(2S,5R)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrim
HETNAM   2 4Y3 idin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phos
HETNAM   3 4Y3 phono hydrogen phosphate
FORMUL      4Y3    C9 H15 F1 N3 O12 P3

RESIDUE   4Y4     52
CONECT      C10    3 C15  C11  O09
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C23  C25  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  H9   H10
CONECT      C03    4 C02  N04  H11  H12
CONECT      C05    4 C06  N04  H13  H14
CONECT      C06    4 C05  C08  O07  H15
CONECT      C08    4 C06  O09  H16  H17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H18
CONECT      C14    3 C13  C15  H19
CONECT      C16    3 C11  C18  O17
CONECT      C18    4 C16  C19  H20  H21
CONECT      C19    4 C20  C18  H22  H23
CONECT      C23    3 C22  C24  H24
CONECT      C25    3 C20  C24  H25
CONECT      N04    3 C03  C05  H27
CONECT      O07    2 C06  H28
CONECT      O09    2 C10  C08
CONECT      O17    1 C16
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H27    1 N04
CONECT      H28    1 O07
END   
HET    4Y4             52
HETNAM     4Y4 1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-
HETNAM   2 4Y4 phenyl-propan-1-one
FORMUL      4Y4    C21 H27 N1 O3

RESIDUE   4Y5     43
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   F    C
CONECT      C6     3 C4   C15  N
CONECT      C7     3 N1   O    C8
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C13  H4
CONECT      F4     1 C16
CONECT      C16    3 F4   C17  C15
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C21  C19
CONECT      C21    3 C18  O2   O1
CONECT      O2     2 C21  H6
CONECT      O1     1 C21
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C15  H8
CONECT      C15    3 C6   C16  C20
CONECT      F      1 C5
CONECT      C      3 C1   C5   H9
CONECT      N      2 C6   N1
CONECT      N1     3 C3   C7   N
CONECT      O      1 C7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C12  C8   CL
CONECT      CL     1 C13
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 O2
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C
CONECT      H10    1 C10
END   
HET    4Y5             43
HETNAM     4Y5 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-
HETNAM   2 4Y5 indazol-3-yl}-3-fluorobenzoic acid
FORMUL      4Y5    C22 H10 Cl1 F5 N2 O3

RESIDUE   4Y6     50
CONECT      F3     1 C
CONECT      C      3 F3   C5   C1
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C15  N
CONECT      C15    3 C6   C20  C16
CONECT      C20    3 C15  C19  H1
CONECT      C19    4 C20  C18  H2   H3
CONECT      C18    4 C19  C22  C21  C17
CONECT      C22    4 C18  H4   H5   H6
CONECT      C21    3 C18  O2   O1
CONECT      O2     1 C21
CONECT      O1     2 C21  H7
CONECT      C17    4 C18  C16  H8   H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      N      2 C6   N1
CONECT      N1     3 N    C4   C7
CONECT      C4     3 C5   N1   C3
CONECT      C3     3 C4   C2   H12
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C    C2   H14
CONECT      C7     3 N1   O    C8
CONECT      O      1 C7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C14  C12
CONECT      C14    4 C13  F2   F1   F
CONECT      F2     1 C14
CONECT      F1     1 C14
CONECT      F      1 C14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C11  C9   H17
CONECT      C9     3 C8   C10  CL
CONECT      CL     1 C9
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 O1
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C10
END   
HET    4Y6             50
HETNAM     4Y6 (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluor
HETNAM   2 4Y6 o-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic 
HETNAM   3 4Y6 acid
FORMUL      4Y6    C23 H17 Cl1 F4 N2 O3

RESIDUE   4Y7     43
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C12  H2
CONECT      C13    4 C12  F2   F1   F
CONECT      C14    3 C15  C19  C5
CONECT      C17    3 C16  C20  C18
CONECT      F3     1 C15
CONECT      C15    3 C14  F3   C16
CONECT      C16    3 C17  C15  H3
CONECT      C20    3 C17  O3   O2
CONECT      O3     1 C20
CONECT      O2     2 C20  H4
CONECT      C18    3 C17  O1   C19
CONECT      O1     2 C18  H5
CONECT      C19    3 C14  C18  H6
CONECT      C5     3 C14  C4   N1
CONECT      C4     3 C5   N    C3
CONECT      N      2 C4   C
CONECT      C      3 N    C1   H7
CONECT      N1     2 C5   N2
CONECT      N2     3 N1   C3   C6
CONECT      C3     3 C4   N2   C2
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C    C2   H9
CONECT      C6     3 N2   O    C7
CONECT      O      1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C11  C13  C7
CONECT      F2     1 C13
CONECT      F1     1 C13
CONECT      F      1 C13
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C7   C9   CL
CONECT      CL     1 C8
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C16
CONECT      H4     1 O2
CONECT      H5     1 O1
CONECT      H6     1 C19
CONECT      H7     1 C
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C9
END   
HET    4Y7             43
HETNAM     4Y7 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[
HETNAM   2 4Y7 4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
FORMUL      4Y7    C21 H10 Cl1 F4 N3 O4

RESIDUE   4Y8     11
CONECT      O      1 C
CONECT      C      3 O    CM2  CM1
CONECT      CM2    4 C    H1   H2   H3
CONECT      CM1    4 C    O1   H4   H5
CONECT      O1     2 CM1  H6
CONECT      H1     1 CM2
CONECT      H2     1 CM2
CONECT      H3     1 CM2
CONECT      H4     1 CM1
CONECT      H5     1 CM1
CONECT      H6     1 O1
END   
HET    4Y8             11
HETNAM     4Y8 1-hydroxypropan-2-one
FORMUL      4Y8    C3 H6 O2

RESIDUE   4YA     62
CONECT      C1     4 C2   O5   O2A  H1
CONECT      O1     2 C1B  C1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   H7
CONECT      C5     4 C4   O5   C6   H8
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H9   H10  H11
CONECT      O6     2 C6A  H12
CONECT      C6B    4 C5B  H13  H14  H15
CONECT      C5B    4 C6B  C4B  H16  H17
CONECT      C4B    4 C5B  C3B  H18  H19
CONECT      C3B    4 C4B  C2B  H20  H21
CONECT      C2B    4 C3B  C1B  H22  H23
CONECT      C1B    4 O1   C2B  H24  H25
CONECT      C1A    4 O1   O5A  C2A  H26
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 O5A  C6A  C4A  H27
CONECT      C6A    4 O6   C5A  H28  H29
CONECT      C4A    4 C5A  O4A  C3A  H30
CONECT      O4A    2 C4A  H31
CONECT      C3A    4 C4A  O3A  C2A  H32
CONECT      O3A    2 C3A  H33
CONECT      C2A    4 C1A  C3A  O2A  H34
CONECT      O2A    2 C1   C2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 O6
CONECT      H13    1 C6B
CONECT      H14    1 C6B
CONECT      H15    1 C6B
CONECT      H16    1 C5B
CONECT      H17    1 C5B
CONECT      H18    1 C4B
CONECT      H19    1 C4B
CONECT      H20    1 C3B
CONECT      H21    1 C3B
CONECT      H22    1 C2B
CONECT      H23    1 C2B
CONECT      H24    1 C1B
CONECT      H25    1 C1B
CONECT      H26    1 C1A
CONECT      H27    1 C5A
CONECT      H28    1 C6A
CONECT      H29    1 C6A
CONECT      H30    1 C4A
CONECT      H31    1 O4A
CONECT      H32    1 C3A
CONECT      H33    1 O3A
CONECT      H34    1 C2A
END   
HET    4YA             62
HETNAM     4YA hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-gal
HETNAM   2 4YA actopyranoside
FORMUL      4YA    C18 H34 O10

RESIDUE   4YB     60
CONECT      C1     3 C2   N2   N4
CONECT      C2     3 C1   C3   N5
CONECT      C3     3 C2   N1   N6
CONECT      C4     3 N4   N5   H1
CONECT      N1     2 C3   C21
CONECT      N2     2 C1   C21
CONECT      O1     1 C5
CONECT      C5     3 O1   O2   C6
CONECT      O2     2 C5   H2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  O3   C13
CONECT      O3     1 C12
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    3 C14  O4   N3
CONECT      O4     1 C15
CONECT      N3     3 C15  S1   H11
CONECT      S1     4 N3   O5   O6   O7
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      O7     2 S1   C16
CONECT      C16    4 O7   C17  H12  H13
CONECT      C17    4 C16  O8   C18  H14
CONECT      O8     2 C17  C20
CONECT      C18    4 C17  O9   C19  H15
CONECT      O9     2 C18  H16
CONECT      C19    4 C18  O10  C20  H17
CONECT      O10    2 C19  H18
CONECT      C20    4 O8   C19  N4   H19
CONECT      N4     3 C1   C4   C20
CONECT      N5     2 C2   C4
CONECT      C21    3 N1   N2   H20
CONECT      N6     3 C3   H21  H22
CONECT      H1     1 C4
CONECT      H2     1 O2
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 N3
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O9
CONECT      H17    1 C19
CONECT      H18    1 O10
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 N6
CONECT      H22    1 N6
END   
HET    4YB             60
HETNAM     4YB 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}aden
HETNAM   2 4YB osine
FORMUL      4YB    C21 H22 N6 O10 S1

RESIDUE   4YC     47
CONECT      C1     4 C2   H23  H25  H24
CONECT      C2     4 C1   C3   N22  H26
CONECT      C3     4 C2   N4   H27  H28
CONECT      N4     3 C3   C5   C20
CONECT      C5     4 N4   C6   H30  H29
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H35  H33  H34
CONECT      C12    4 C10  H37  H36  H38
CONECT      C13    3 C10  C14  C19
CONECT      C14    3 C13  C15  H39
CONECT      C15    3 C14  C16  H40
CONECT      C16    3 C15  CL1  C18
CONECT      C19    3 C13  N8   C18
CONECT      C21    4 C20  N22  H44  H45
CONECT      O7     1 C6
CONECT      N8     3 C6   C19  C9
CONECT      C9     4 C10  N8   H32  H31
CONECT      CL1    1 C16
CONECT      C18    3 C16  C19  H41
CONECT      C20    4 N4   C21  H43  H42
CONECT      N22    4 C2   C21  H47  H46
CONECT      H23    1 C1
CONECT      H25    1 C1
CONECT      H24    1 C1
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H30    1 C5
CONECT      H29    1 C5
CONECT      H35    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H37    1 C12
CONECT      H36    1 C12
CONECT      H38    1 C12
CONECT      H39    1 C14
CONECT      H40    1 C15
CONECT      H44    1 C21
CONECT      H45    1 C21
CONECT      H32    1 C9
CONECT      H31    1 C9
CONECT      H41    1 C18
CONECT      H43    1 C20
CONECT      H42    1 C20
CONECT      H47    1 N22
CONECT      H46    1 N22
END   
HET    4YC             47
HETNAM     4YC (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1
HETNAM   2 4YC -yl)-2-oxoethyl]-2-methylpiperazin-1-ium
FORMUL      4YC    C17 H25 Cl1 N3 O1 1+

RESIDUE   4YD     37
CONECT      C1     4 C2   H16  H18  H17
CONECT      C2     4 C1   C3   N15  H19
CONECT      C3     4 C2   N4   H20  H21
CONECT      N4     3 C3   C5   C13
CONECT      C5     4 N4   C6   H23  H22
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C9   H27  H26
CONECT      C11    4 C10  C12  H28  H29
CONECT      C12    4 C11  N8   H30  H31
CONECT      C13    4 N4   C14  H33  H32
CONECT      C14    4 C13  N15  H34  H35
CONECT      O7     1 C6
CONECT      N8     3 C6   C12  C9
CONECT      C9     4 C10  N8   H25  H24
CONECT      N15    4 C2   C14  H37  H36
CONECT      H16    1 C1
CONECT      H18    1 C1
CONECT      H17    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H23    1 C5
CONECT      H22    1 C5
CONECT      H27    1 C10
CONECT      H26    1 C10
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H33    1 C13
CONECT      H32    1 C13
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H25    1 C9
CONECT      H24    1 C9
CONECT      H37    1 N15
CONECT      H36    1 N15
END   
HET    4YD             37
HETNAM     4YD (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperaz
HETNAM   2 4YD in-1-ium
FORMUL      4YD    C11 H22 N3 O1 1+

RESIDUE   4YE     41
CONECT      C1     4 C2   H20  H22  H21
CONECT      C2     4 C1   C3   N19  H23
CONECT      C3     4 C2   N4   H24  H25
CONECT      N4     3 C3   C5   C17
CONECT      C5     4 N4   C6   H27  H26
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C9   H30  H31
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H32
CONECT      C13    3 C12  C14  H33
CONECT      C14    3 C13  C15  H34
CONECT      C15    3 C14  C16  H35
CONECT      C16    3 C11  C15  N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C16  C9
CONECT      C9     4 C10  N8   H28  H29
CONECT      C17    4 N4   C18  H37  H36
CONECT      C18    4 C17  N19  H38  H39
CONECT      N19    4 C2   C18  H41  H40
CONECT      H20    1 C1
CONECT      H22    1 C1
CONECT      H21    1 C1
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H27    1 C5
CONECT      H26    1 C5
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C12
CONECT      H33    1 C13
CONECT      H34    1 C14
CONECT      H35    1 C15
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H37    1 C17
CONECT      H36    1 C17
CONECT      H38    1 C18
CONECT      H39    1 C18
CONECT      H41    1 N19
CONECT      H40    1 N19
END   
HET    4YE             41
HETNAM     4YE (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-met
HETNAM   2 4YE hylpiperazin-1-ium
FORMUL      4YE    C15 H22 N3 O1 1+

RESIDUE   4YF     40
CONECT      C1     4 C2   H21  H23  H22
CONECT      C2     4 C1   C3   N20  H24
CONECT      C3     4 C2   N4   H25  H26
CONECT      N4     3 C3   C5   C18
CONECT      C5     4 N4   C6   H28  H27
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C9   H31  H32
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  N13  H33
CONECT      C14    3 C16  N13  CL
CONECT      C16    3 C14  C17  H34
CONECT      C19    4 C18  N20  H37  H38
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   C17
CONECT      C9     4 C10  N8   H29  H30
CONECT      N13    2 C12  C14
CONECT      CL     1 C14
CONECT      C17    3 C11  C16  N8
CONECT      C18    4 N4   C19  H36  H35
CONECT      N20    4 C2   C19  H40  H39
CONECT      H21    1 C1
CONECT      H23    1 C1
CONECT      H22    1 C1
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H28    1 C5
CONECT      H27    1 C5
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C12
CONECT      H34    1 C16
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H36    1 C18
CONECT      H35    1 C18
CONECT      H40    1 N20
CONECT      H39    1 N20
END   
HET    4YF             40
HETNAM     4YF (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridi
HETNAM   2 4YF n-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
FORMUL      4YF    C14 H20 Cl1 N4 O1 1+

RESIDUE   4YG     80
CONECT      C22    3 C23  C21  H29
CONECT      C23    3 C22  C24  H30
CONECT      C21    3 C22  C20  H28
CONECT      C24    3 C23  C25  H31
CONECT      C20    3 C21  C25  N5
CONECT      C25    3 C24  C20  S2
CONECT      C19    3 C18  N5   S2
CONECT      C17    3 C14  N4   O5
CONECT      C11    3 C10  N3   O4
CONECT      C6     3 C4   N2   O3
CONECT      C15    4 C16  C14  H23  H24
CONECT      C16    4 C15  N4   H25  H26
CONECT      C7     4 C8   N2   H13  H14
CONECT      C14    4 C17  C15  C13  H22
CONECT      C10    4 C11  C9   N2   H17
CONECT      C8     4 C7   C9   C26  H15
CONECT      C9     4 C10  C8   C26  H16
CONECT      C26    4 C8   C9   C27  C28
CONECT      C27    4 C26  H32  H33  H34
CONECT      C28    4 C26  H35  H36  H37
CONECT      C1     4 C2   H3   H1   H2
CONECT      C3     4 C2   H6   H5   H7
CONECT      C5     4 S1   H12  H11  H10
CONECT      C13    4 C14  C12  H21  H20
CONECT      C18    4 C19  C12  O6   H38
CONECT      C4     4 C6   C2   N1   H8
CONECT      C2     4 C1   C3   C4   H4
CONECT      C12    4 C13  C18  N3   H19
CONECT      N5     2 C20  C19
CONECT      N4     3 C17  C16  H27
CONECT      N2     3 C6   C7   C10
CONECT      N3     3 C11  C12  H18
CONECT      N1     3 C4   S1   H9
CONECT      O5     1 C17
CONECT      O4     1 C11
CONECT      O3     1 C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O6     2 C18  H39
CONECT      S2     2 C25  C19
CONECT      S1     4 C5   N1   O1   O2
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H28    1 C21
CONECT      H31    1 C24
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H22    1 C14
CONECT      H17    1 C10
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C3
CONECT      H12    1 C5
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H21    1 C13
CONECT      H20    1 C13
CONECT      H38    1 C18
CONECT      H8     1 C4
CONECT      H4     1 C2
CONECT      H19    1 C12
CONECT      H27    1 N4
CONECT      H18    1 N3
CONECT      H9     1 N1
CONECT      H39    1 O6
END   
HET    4YG             80
HETNAM     4YG (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydro
HETNAM   2 4YG xy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(meth
HETNAM   3 4YG anesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]h
HETNAM   4 4YG exane-2-carboxamide
FORMUL      4YG    C28 H39 N5 O6 S2

RESIDUE   4YH     71
CONECT      C30    4 O19  H1   H2   H3
CONECT      O19    2 C30  C6
CONECT      C6     3 O19  C5   C9
CONECT      C5     3 C6   C2   H4
CONECT      C9     3 C6   O23  C13
CONECT      O23    2 C9   C32
CONECT      C32    4 O23  H5   H6   H7
CONECT      C13    3 C9   C11  H8
CONECT      C11    3 C13  C2   H9
CONECT      C2     3 C5   C11  C1
CONECT      C1     4 C2   C15  C3   C22
CONECT      C15    4 C1   C29  C28  H10
CONECT      C29    4 C15  H11  H12  H13
CONECT      C28    4 C15  H14  H15  H16
CONECT      C3     2 C1   N4
CONECT      N4     1 C3
CONECT      C22    4 C1   C26  H17  H18
CONECT      C26    4 C22  C25  H19  H20
CONECT      C25    4 C26  N8   H21  H22
CONECT      N8     3 C25  C27  C16
CONECT      C27    4 N8   H24  H25  H26
CONECT      C16    4 N8   C21  H27  H28
CONECT      C21    4 C16  C17  H29  H30
CONECT      C17    3 C21  C12  C18
CONECT      C12    3 C17  C7   H31
CONECT      C18    3 C17  C14  H32
CONECT      C14    3 C18  C10  H33
CONECT      C10    3 C14  O24  C7
CONECT      O24    2 C10  C33
CONECT      C33    4 O24  H34  H35  H36
CONECT      C7     3 C12  C10  O20
CONECT      O20    2 C7   C31
CONECT      C31    4 O20  H37  H38  H39
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H3     1 C30
CONECT      H4     1 C5
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C13
CONECT      H9     1 C11
CONECT      H10    1 C15
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C12
CONECT      H32    1 C18
CONECT      H33    1 C14
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C31
END   
HET    4YH             71
HETNAM     4YH (2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl
HETNAM   2 4YH )ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
FORMUL      4YH    C27 H38 N2 O4

RESIDUE   4YI     41
CONECT      C1     3 C2   C    H1
CONECT      N1     2 N2   C10
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N1   C11
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C11  C15
CONECT      O      1 C6
CONECT      C6     3 O    C5   N
CONECT      C5     3 C6   C4   C
CONECT      C4     3 C3   C5   H4
CONECT      C      3 C1   C5   CL
CONECT      CL     1 C
CONECT      N      3 C6   C7   H5
CONECT      C7     3 N    C17  C8
CONECT      C17    3 C7   O1   C16
CONECT      O1     2 C17  C18
CONECT      C18    4 O1   H6   H7   H8
CONECT      C16    3 C17  C10  H9
CONECT      C10    3 N1   C16  C9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C11    3 N2   N3   C12
CONECT      C15    3 N3   C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C11  C13  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 N
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C16
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C12
END   
HET    4YI             41
HETNAM     4YI 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiaze
HETNAM   2 4YI nyl]phenyl]benzamide
FORMUL      4YI    C19 H15 Cl1 N4 O2

RESIDUE   4YK     31
CONECT      CAT    4 OAS  H1   H2   H3
CONECT      OAS    2 CAT  CAQ
CONECT      CAQ    3 OAS  CAR  CAP
CONECT      CAR    3 CAQ  CAM  H4
CONECT      CAM    3 CAR  NAC  CAN
CONECT      NAC    3 CAM  CAL  H5
CONECT      CAL    3 NAC  OAB  CAK
CONECT      OAB    1 CAL
CONECT      CAK    3 CAL  SAA  CAD
CONECT      SAA    2 CAK  CAJ
CONECT      CAJ    3 SAA  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAG    3 CAH  CAF  H9
CONECT      CAF    3 CAG  CAE  H10
CONECT      CAE    3 CAJ  CAF  CAD
CONECT      CAD    3 CAK  CAE  CAN
CONECT      CAN    3 CAM  CAD  CAO
CONECT      CAO    3 CAN  CAP  H11
CONECT      CAP    3 CAQ  CAO  H12
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAT
CONECT      H4     1 CAR
CONECT      H5     1 NAC
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAO
CONECT      H12    1 CAP
END   
HET    4YK             31
HETNAM     4YK 3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one
FORMUL      4YK    C16 H11 N1 O2 S1

RESIDUE   4YL     53
CONECT      C1     4 O2   H26  H27  H28
CONECT      C3     4 O2   C4   H29  H30
CONECT      C5     4 C4   N6   H32  H33
CONECT      C7     4 C8   N6   C9   H36
CONECT      C8     4 C7   H38  H37  H39
CONECT      C11    4 C12  N10  H42  H43
CONECT      C12    3 C11  O13  N14
CONECT      C15    4 C16  N14  H45  H44
CONECT      C16    4 C15  C19  C17  C18
CONECT      C19    3 C16  C25  C20
CONECT      C22    3 C24  N21  CL
CONECT      C24    3 C22  C25  H53
CONECT      C25    3 C19  C24  N14
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   C5   N10  H31
CONECT      N6     4 C5   C7   H35  H34
CONECT      C9     4 C7   N10  H40  H41
CONECT      N10    3 C11  C4   C9
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C25
CONECT      C17    4 C16  H48  H46  H47
CONECT      C18    4 C16  H50  H49  H51
CONECT      C20    3 C19  N21  H52
CONECT      N21    2 C22  C20
CONECT      CL     1 C22
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H32    1 C5
CONECT      H33    1 C5
CONECT      H36    1 C7
CONECT      H38    1 C8
CONECT      H37    1 C8
CONECT      H39    1 C8
CONECT      H42    1 C11
CONECT      H43    1 C11
CONECT      H45    1 C15
CONECT      H44    1 C15
CONECT      H53    1 C24
CONECT      H31    1 C4
CONECT      H35    1 N6
CONECT      H34    1 N6
CONECT      H40    1 C9
CONECT      H41    1 C9
CONECT      H48    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C17
CONECT      H50    1 C18
CONECT      H49    1 C18
CONECT      H51    1 C18
CONECT      H52    1 C20
END   
HET    4YL             53
HETNAM     4YL (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrr
HETNAM   2 4YL olo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2
HETNAM   3 4YL -methylpiperazin-1-ium
FORMUL      4YL    C18 H28 Cl1 N4 O2 1+

RESIDUE   4YM     52
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  O03  H02 H02A
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C22
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  C21
CONECT      N10    3 C09  N11 HN10
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  C21
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      C20    3 C13  C17  H20
CONECT      C21    3 C09  C12  C22
CONECT      C22    3 C06  C21  N23
CONECT      N23    3 C22  C24  C30
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  C30  H27
CONECT      C28    4 C27  N29  H28 H28A
CONECT      N29    3 C28 HN29 HN2A
CONECT      C30    4 N23  C27  H30 H30A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    4YM             52
HETNAM     4YM ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyano
HETNAM   2 4YM phenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
FORMUL      4YM    C21 H22 N6 O3

RESIDUE   4YN     66
CONECT      C1     4 O2   H32  H33  H34
CONECT      C3     4 O2   C4   H35  H36
CONECT      C5     4 C4   N6   H39  H38
CONECT      C7     4 C8   N6   C9   H42
CONECT      C8     4 C7   H44  H43  H45
CONECT      C11    4 C12  N10  H48  H49
CONECT      C12    3 C11  O13  N14
CONECT      C15    4 C16  N14  H51  H50
CONECT      C16    4 C15  C19  C17  C18
CONECT      C19    3 C16  C31  C20
CONECT      C22    3 C23  N21  C30
CONECT      C23    4 C22  C24  H60  H59
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H61
CONECT      C26    3 C25  C27  H62
CONECT      C27    3 C26  C28  H63
CONECT      C28    3 C27  C29  H64
CONECT      C31    3 C19  N14  C30
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   C5   N10  H37
CONECT      N6     4 C5   C7   H41  H40
CONECT      C9     4 C7   N10  H46  H47
CONECT      N10    3 C11  C4   C9
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C31
CONECT      C17    4 C16  H54  H52  H53
CONECT      C18    4 C16  H56  H55  H57
CONECT      C20    3 C19  N21  H58
CONECT      N21    2 C22  C20
CONECT      C29    3 C24  C28  H65
CONECT      C30    3 C22  C31  H66
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C3
CONECT      H36    1 C3
CONECT      H39    1 C5
CONECT      H38    1 C5
CONECT      H42    1 C7
CONECT      H44    1 C8
CONECT      H43    1 C8
CONECT      H45    1 C8
CONECT      H48    1 C11
CONECT      H49    1 C11
CONECT      H51    1 C15
CONECT      H50    1 C15
CONECT      H60    1 C23
CONECT      H59    1 C23
CONECT      H61    1 C25
CONECT      H62    1 C26
CONECT      H63    1 C27
CONECT      H64    1 C28
CONECT      H37    1 C4
CONECT      H41    1 N6
CONECT      H40    1 N6
CONECT      H46    1 C9
CONECT      H47    1 C9
CONECT      H54    1 C17
CONECT      H52    1 C17
CONECT      H53    1 C17
CONECT      H56    1 C18
CONECT      H55    1 C18
CONECT      H57    1 C18
CONECT      H58    1 C20
CONECT      H65    1 C29
CONECT      H66    1 C30
END   
HET    4YN             66
HETNAM     4YN (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrr
HETNAM   2 4YN olo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2
HETNAM   3 4YN -methylpiperazin-1-ium
FORMUL      4YN    C25 H35 N4 O2 1+

RESIDUE   4YO     19
CONECT      O      1 C
CONECT      C      3 O    CA   NAH
CONECT      CA     4 C    N    H1   H2
CONECT      N      3 CA   CAL  H3
CONECT      CAL    3 N    CAE  CAK
CONECT      CAE    3 CAL  CAJ  H4
CONECT      CAJ    3 CAE  BR1  CAC
CONECT      BR1    1 CAJ
CONECT      CAC    3 CAJ  CAD  H5
CONECT      CAD    3 CAC  CAK  H6
CONECT      CAK    3 CAL  CAD  NAH
CONECT      NAH    3 C    CAK  H7
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 CAE
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 NAH
END   
HET    4YO             19
HETNAM     4YO 6-bromo-3,4-dihydroquinoxalin-2(1H)-one
FORMUL      4YO    C8 H7 Br1 N2 O1

RESIDUE   4YP     47
CONECT      CAB    4 CAO  H1   H2   H3
CONECT      CAO    3 CAB  CAC  CAI
CONECT      CAC    4 CAO  H4   H5   H6
CONECT      CAI    3 CAO  CAK  H7
CONECT      CAK    4 CAI  CAM  H8   H9
CONECT      CAM    4 CAK  CAP  H10  H11
CONECT      CAP    3 CAM  CAD  CAJ
CONECT      CAD    4 CAP  H12  H13  H14
CONECT      CAJ    3 CAP  CAL  H15
CONECT      CAL    4 CAJ  CAS  H16  H17
CONECT      CAS    3 CAL  CAV  CAQ
CONECT      CAV    3 CAS  OAH  CAT
CONECT      OAH    1 CAV
CONECT      CAQ    3 CAS  CAE  CAU
CONECT      CAE    4 CAQ  H18  H19  H20
CONECT      CAU    3 CAQ  OAG  CAR
CONECT      OAG    1 CAU
CONECT      CAR    3 CAU  NAF  CAT
CONECT      NAF    3 CAR  H21  H22
CONECT      CAT    3 CAV  CAR  OAN
CONECT      OAN    2 CAT  CAA
CONECT      CAA    4 OAN  H23  H24  H25
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAI
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAJ
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAE
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 NAF
CONECT      H22    1 NAF
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
END   
HET    4YP             47
HETSYN     4YP rhodoquinone-2
HETNAM     4YP 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-metho
HETNAM   2 4YP xy-6-methylcyclohexa-2,5-diene-1,4-dione
FORMUL      4YP    C18 H25 N1 O3

RESIDUE   4YQ     52
CONECT      O14    1 C13
CONECT      C13    3 O14  C5   N15
CONECT      C5     3 C13  S6   C4
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   O9   N8
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  H12
CONECT      C4     3 C5   N8   C3
CONECT      N8     2 C7   C4
CONECT      C3     4 C4   C2   C1   H3
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C3   C2  H11C H12C
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17  C21  H16
CONECT      C17    4 C16  C18  C25  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C21    4 C16  C20  C22  H21
CONECT      C20    4 C21  C19 H201 H202
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25  O26  C24
CONECT      C25    4 C17  C23 H251 H252
CONECT      O26    2 C23  H26
CONECT      C24    4 C23  C19 H241 H242
CONECT      C19    4 C18  C20  C24  H19
CONECT      H15    1 N15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT      H3     1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 O26
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    4YQ             52
HETNAM     4YQ 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidan
HETNAM   2 4YQ yl-2-adamantyl]-1,3-thiazole-5-carboxamide
FORMUL      4YQ    C19 H26 N2 O4 S1

RESIDUE   4YR     57
CONECT      C49    4 C50  C48  H1   H2
CONECT      C50    4 C49  C48  H3   H4
CONECT      C48    4 C49  C50  C45  H5
CONECT      C45    4 C48  N27  H6   H7
CONECT      N27    3 C45  C28  C26
CONECT      C28    4 N27  C24  H9   H10
CONECT      C26    4 N27  C25  H11  H12
CONECT      C25    4 C26  C24  H13  H14
CONECT      C24    4 C28  C25  N22  H15
CONECT      N22    3 C24  C21  H16
CONECT      C21    3 N22  O23  C19
CONECT      O23    1 C21
CONECT      C19    3 C21  C18  C14
CONECT      C18    3 C19  C17  H17
CONECT      C14    3 C19  F20  C15
CONECT      F20    1 C14
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C18  C16  C13
CONECT      C13    4 C17  N7   H20  H21
CONECT      N7     3 C13  C1   C10
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H22
CONECT      C5     3 C6   C4   H23
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C4   C2   H25
CONECT      C2     3 C1   C3   C8
CONECT      C8     3 C2   O11  N9
CONECT      O11    1 C8
CONECT      N9     3 C8   C10  H26
CONECT      C10    3 N7   N9   O12
CONECT      O12    1 C10
CONECT      H1     1 C49
CONECT      H2     1 C49
CONECT      H3     1 C50
CONECT      H4     1 C50
CONECT      H5     1 C48
CONECT      H6     1 C45
CONECT      H7     1 C45
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 N22
CONECT      H17    1 C18
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C6
CONECT      H23    1 C5
CONECT      H24    1 C4
CONECT      H25    1 C3
CONECT      H26    1 N9
END   
HET    4YR             57
HETNAM     4YR N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-d
HETNAM   2 4YR ioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluoroben
HETNAM   3 4YR zamide
FORMUL      4YR    C24 H25 F1 N4 O3

RESIDUE   4YS     18
CONECT      CAE    3 CAB  CAJ  H1
CONECT      CAB    3 CAE  CAC  H2
CONECT      CAC    3 CAB  CAF  H3
CONECT      CAF    3 CAC  CAK  H4
CONECT      CAK    3 CAF  CAJ  CAI
CONECT      CAJ    3 CAE  CAK  CAG
CONECT      CAG    3 CAJ  CAD  H5
CONECT      CAD    3 CAG  NAH  H6
CONECT      NAH    3 CAD  CAI  H7
CONECT      CAI    3 CAK  NAH  OAA
CONECT      OAA    1 CAI
CONECT      H1     1 CAE
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAD
CONECT      H7     1 NAH
END   
HET    4YS             18
HETNAM     4YS isoquinolin-1(2H)-one
FORMUL      4YS    C9 H7 N1 O1

RESIDUE   4YT     33
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAN  H4   H5
CONECT      CAN    3 CAH  NAI  NAR
CONECT      NAI    2 CAN  NAJ
CONECT      NAJ    2 NAI  CAO
CONECT      CAO    3 NAJ  CAF  NAR
CONECT      CAF    3 CAO  CAM  H6
CONECT      NAR    3 CAN  CAO  CAQ
CONECT      CAQ    3 NAR  CAG  CAP
CONECT      CAG    3 CAQ  CAL  H7
CONECT      CAL    3 CAG  OAK  CAD
CONECT      OAK    2 CAL  CAB
CONECT      CAB    4 OAK  H8   H9   H10
CONECT      CAD    3 CAL  CAE  H11
CONECT      CAE    3 CAD  CAP  H12
CONECT      CAP    3 CAQ  CAE  CAM
CONECT      CAM    3 CAF  CAP  CAC
CONECT      CAC    4 CAM  H13  H14  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAD
CONECT      H12    1 CAE
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
END   
HET    4YT             33
HETNAM     4YT 1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoli
HETNAM   2 4YT ne
FORMUL      4YT    C14 H15 N3 O1

RESIDUE   4YU     43
CONECT      O3     2 C13  C14
CONECT      C4     4 C3   N    H1   H2
CONECT      C5     3 C6   N    O2
CONECT      C6     3 C5   C7   C16
CONECT      N1     3 C7   C9   C10
CONECT      C7     3 C6   N1   C8
CONECT      C8     4 C7   H3   H4   H5
CONECT      C9     4 N1   H6   H7   H8
CONECT      C10    3 N1   C11  C16
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 O3   C12  C15
CONECT      C14    4 O3   H11  H12  H13
CONECT      C15    3 C13  C16  H14
CONECT      O1     1 C1
CONECT      C1     3 O1   O    C2
CONECT      O      2 C1   C
CONECT      C      4 O    H15  H16  H17
CONECT      C2     3 C1   C3   H18
CONECT      C3     3 C4   C2   H20
CONECT      N      3 C4   C5   H22
CONECT      O2     1 C5
CONECT      C16    3 C6   C10  C15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C2
CONECT      H20    1 C3
CONECT      H22    1 N
END   
HET    4YU             43
HETNAM     4YU methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)c
HETNAM   2 4YU arbonyl]amino}but-2-enoate
FORMUL      4YU    C17 H20 N2 O4

RESIDUE   4YV     56
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N6   H3   H4
CONECT      C11    3 C12  N10  H5
CONECT      C7     4 C8   N6   H6   H7
CONECT      C8     4 C7   C3   H8   H9
CONECT      C9     3 N6   N10  N14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  N14  N15
CONECT      C3     4 C4   C8   O2   H11
CONECT      C1     4 O2   H12  H13  H14
CONECT      O2     2 C3   C1
CONECT      N6     3 C5   C7   C9
CONECT      N10    2 C11  C9
CONECT      N14    2 C9   C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 N15  C17  N21
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  N24
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  N21  H17
CONECT      N21    2 C16  C20
CONECT      N22    2 C19  C23
CONECT      C23    3 N22  N24  H18
CONECT      N24    3 C18  C23  C25
CONECT      C25    4 N24  C26  C29  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C27  C29  H24  H25
CONECT      C29    4 C25  C28  H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N15
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    4YV             56
HETNAM     4YV 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4
HETNAM   2 4YV -yl]-1H-imidazo[4,5-c]pyridin-6-amine
FORMUL      4YV    C21 H27 N7 O1

RESIDUE   4YW     57
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 C23  C25  S27  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      C26    4 N21  C25  H23  H24
CONECT      S27    4 C24  O28  O29  C30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    4 S27  H25  H26  H27
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
END   
HET    4YW             57
HETNAM     4YW 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimid
HETNAM   2 4YW in-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-ami
HETNAM   3 4YW ne
FORMUL      4YW    C20 H27 N7 O2 S1

RESIDUE   4YX     63
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 C23  C25  C27  O30
CONECT      C25    4 C24  C26  H20  H21
CONECT      C26    4 N21  C25  H22  H23
CONECT      C27    4 C24  C28  H24  H25
CONECT      C28    4 C27  N29  H26  H27
CONECT      N29    3 C28  H28  H29
CONECT      O30    2 C24  C31
CONECT      C31    4 O30  H31  H32  H33
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 N29
CONECT      H29    1 N29
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
END   
HET    4YX             63
HETNAM     4YX N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidi
HETNAM   2 4YX n-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyrid
HETNAM   3 4YX in-6-amine
FORMUL      4YX    C22 H32 N8 O1

RESIDUE   4YY     69
CONECT      CAO    4 CAP  CBJ  H1   H2
CONECT      CAP    4 CAO  CBJ  H3   H4
CONECT      CBJ    4 CAO  CAP  FAI  CAY
CONECT      FAI    1 CBJ
CONECT      CAY    3 CBJ  OAF  NAV
CONECT      OAF    1 CAY
CONECT      NAV    3 CAY  CBG  H5
CONECT      CBG    4 NAV  CBI  CAZ  H6
CONECT      CBI    4 CBG  CAD  CAB  CAC
CONECT      CAD    4 CBI  H7   H8   H9
CONECT      CAB    4 CBI  H10  H11  H12
CONECT      CAC    4 CBI  H13  H14  H15
CONECT      CAZ    3 CBG  OAG  N
CONECT      OAG    1 CAZ
CONECT      N      3 CAZ  CD2  CA
CONECT      CD2    4 N    CG   H16  H17
CONECT      CG     4 CD2  OD1  CB   H18
CONECT      OD1    2 CG   H19
CONECT      CB     4 CG   CA   H20  H21
CONECT      CA     4 N    CB   C    H22
CONECT      C      3 CA   O    NAU
CONECT      O      1 C
CONECT      NAU    3 C    CAQ  H23
CONECT      CAQ    4 NAU  CBB  H24  H25
CONECT      CBB    3 CAQ  CAJ  CAK
CONECT      CAJ    3 CBB  CAL  H26
CONECT      CAL    3 CAJ  CBC  H27
CONECT      CAK    3 CBB  CAM  H28
CONECT      CAM    3 CAK  CBC  H29
CONECT      CBC    3 CAL  CAM  CBD
CONECT      CBD    3 CBC  SAW  CBA
CONECT      SAW    2 CBD  CAN
CONECT      CAN    3 SAW  NAT  H30
CONECT      NAT    2 CAN  CBA
CONECT      CBA    3 CBD  NAT  CAA
CONECT      CAA    4 CBA  H31  H32  H33
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 NAV
CONECT      H6     1 CBG
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CD2
CONECT      H17    1 CD2
CONECT      H18    1 CG
CONECT      H19    1 OD1
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CA
CONECT      H23    1 NAU
CONECT      H24    1 CAQ
CONECT      H25    1 CAQ
CONECT      H26    1 CAJ
CONECT      H27    1 CAL
CONECT      H28    1 CAK
CONECT      H29    1 CAM
CONECT      H30    1 CAN
CONECT      H31    1 CAA
CONECT      H32    1 CAA
CONECT      H33    1 CAA
END   
HET    4YY             69
HETNAM     4YY N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)
HETNAM   2 4YY -4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-pr
HETNAM   3 4YY olinamide
FORMUL      4YY    C26 H33 F1 N4 O4 S1

RESIDUE   4YZ     22
CONECT      C10    3 C09 CL11  C12
CONECT      C13    3 C07  C12  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    4 C02  C05  H3   H4
CONECT      C05    4 C04  S06  H5   H6
CONECT      S06    2 C05  C07
CONECT      C07    3 C13  S06  C08
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  H8
CONECT     CL11    1 C10
CONECT      C12    3 C10  C13  H9
CONECT      H1     1 C13
CONECT      H2     1 O03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C12
END   
HET    4YZ             22
HETNAM     4YZ 3-[(4-chlorophenyl)sulfanyl]propanoic acid
FORMUL      4YZ    C9 H9 Cl1 O2 S1

RESIDUE   4Z0     21
CONECT      C13    3 C12  C14  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C11
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  H2
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  O10
CONECT      C07    3 C06  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H6
CONECT      O10    1 C06
CONECT      C11    3 C02  C12  S15
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C13  S15  H8
CONECT      S15    2 C11  C14
CONECT      H1     1 C13
CONECT      H2     1 C04
CONECT      H4     1 C05
CONECT      H6     1 O09
CONECT      H7     1 C12
CONECT      H8     1 C14
END   
HET    4Z0             21
HETNAM     4Z0 (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic ac
HETNAM   2 4Z0 id
FORMUL      4Z0    C9 H6 O5 S1

RESIDUE   4Z1     21
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C11  C14  H2
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H3
CONECT      C04    3 C02  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C04  N07  H4
CONECT      N07    3 N06  C08  H5
CONECT      C08    3 N07  C09  C14
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C13 CL12
CONECT     CL12    1 C11
CONECT      C14    3 C13  C08 CL15
CONECT     CL15    1 C14
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 O03
CONECT      H4     1 N06
CONECT      H5     1 N07
CONECT      H6     1 C09
END   
HET    4Z1             21
HETNAM     4Z1 [2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
FORMUL      4Z1    C8 H6 Cl2 N2 O3

RESIDUE   4Z2     56
CONECT      CAL    4 CAM  CAK  H1   H2
CONECT      CAM    4 CAL  CAN  H3   H4
CONECT      CAN    4 CAM  CAK  H5   H6
CONECT      CAK    4 CAL  CAN  NAJ  H7
CONECT      NAJ    3 CAK  CAI  H8
CONECT      CAI    3 NAJ  CAH  NAO
CONECT      CAH    3 CAI  CAG  H9
CONECT      NAO    2 CAI  CAP
CONECT      CAP    3 NAO  CAQ  H10
CONECT      CAQ    3 CAP  CAG  H11
CONECT      CAG    3 CAH  CAQ  CAE
CONECT      CAE    3 CAG  OAF  NAD
CONECT      OAF    1 CAE
CONECT      NAD    3 CAE  CAC  H12
CONECT      CAC    4 NAD  CAB  H13  H14
CONECT      CAB    4 CAC  OAA  CAR  H15
CONECT      OAA    2 CAB  H16
CONECT      CAR    4 CAB  NAS  H17  H18
CONECT      NAS    3 CAR  CAT  CAX
CONECT      CAT    4 NAS  CAU  H20  H21
CONECT      CAU    4 CAT  CAV  H22  H23
CONECT      CAV    3 CAU  CBB  CAW
CONECT      CBB    3 CAV  CBA  H24
CONECT      CBA    3 CBB  CAZ  H25
CONECT      CAZ    3 CBA  CAY  H26
CONECT      CAY    3 CAZ  CAW  H27
CONECT      CAW    3 CAV  CAY  CAX
CONECT      CAX    4 NAS  CAW  H28  H29
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAK
CONECT      H8     1 NAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 NAD
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAB
CONECT      H16    1 OAA
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAU
CONECT      H23    1 CAU
CONECT      H24    1 CBB
CONECT      H25    1 CBA
CONECT      H26    1 CAZ
CONECT      H27    1 CAY
CONECT      H28    1 CAX
CONECT      H29    1 CAX
END   
HET    4Z2             56
HETNAM     4Z2 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2
HETNAM   2 4Z2 (1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
FORMUL      4Z2    C22 H28 N4 O2

RESIDUE   4Z3     20
CONECT      C10    3 C09  C11  H1
CONECT      O01    2 N02  H2
CONECT      N02    2 O01  C03
CONECT      C03    3 N02  C04  H4
CONECT      C04    3 C03  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C04  C07  H6
CONECT      C07    3 N06  C08  C12
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C07  C11 BR13
CONECT     BR13    1 C12
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H4     1 C03
CONECT      H6     1 N06
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C11
END   
HET    4Z3             20
HETNAM     4Z3 (2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
FORMUL      4Z3    C8 H7 Br1 N2 O2

RESIDUE   4Z4     15
CONECT      C10    3 C08  C11  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    3 C02  C05  C11
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  F07  C08
CONECT      F07    1 C06
CONECT      C08    3 C10  C06 CL09
CONECT     CL09    1 C08
CONECT      C11    3 C10  C04 CL12
CONECT     CL12    1 C11
CONECT      H1     1 C10
CONECT      H2     1 O03
CONECT      H3     1 C05
END   
HET    4Z4             15
HETNAM     4Z4 2,4-dichloro-5-fluorobenzoic acid
FORMUL      4Z4    C7 H3 Cl2 F1 O2

RESIDUE   4Z5     60
CONECT      O29    1 C23
CONECT      C23    3 O29  N24  N22
CONECT      N24    3 C23  C25  H1
CONECT      C25    4 N24  C26  H2   H3
CONECT      C26    4 C25  C27  H4   H5
CONECT      C27    4 C26  C31  C30  C28
CONECT      C31    4 C27  H6   H7   H8
CONECT      C30    4 C27  H9   H10  H11
CONECT      C28    4 C27  H12  H13  H14
CONECT      N22    3 C23  C16  H15
CONECT      C16    3 N22  C15  C17
CONECT      C15    3 C16  C12  H16
CONECT      C17    3 C16  F20  C18
CONECT      F20    1 C17
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C21  C12
CONECT      C21    4 C19  H18  H19  H20
CONECT      C12    3 C15  C19  C8
CONECT      C8     3 C12  C7   C9
CONECT      C7     3 C8   C6   H21
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   N2   H22
CONECT      C9     3 C8   C11  N10
CONECT      C11    4 C9   H23  H24  H25
CONECT      N10    2 C9   C5
CONECT      C5     3 C6   N10  N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   N13
CONECT      N2     2 C1   C3
CONECT      N13    3 C3   C14  H26
CONECT      C14    4 N13  H27  H28  H29
CONECT      H1     1 N24
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C31
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 N22
CONECT      H16    1 C15
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C7
CONECT      H22    1 C1
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 N13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C14
END   
HET    4Z5             60
HETSYN     4Z5 LY3009120
HETNAM     4Z5 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-
HETNAM   2 4Z5 2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea
FORMUL      4Z5    C23 H29 F1 N6 O1

RESIDUE   4Z8     54
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  C22  H16
CONECT      C22    4 N21  C23  H17  H18
CONECT      C23    4 C22  C24  C25  C26
CONECT      C24    4 C23  H19  H20  H21
CONECT      C25    4 C23  H22  H23  H24
CONECT      C26    3 C23  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  H25  H26
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 N21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N28
CONECT      H26    1 N28
END   
HET    4Z8             54
HETNAM     4Z8 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidaz
HETNAM   2 4Z8 o[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propana
HETNAM   3 4Z8 mide
FORMUL      4Z8    C19 H26 N8 O1

RESIDUE   4Z9     26
CONECT      C8     3 C9   N1   C7
CONECT      C5     3 C6   C4   H1
CONECT      C9     3 C8   C3   C4
CONECT      O12    1 C10
CONECT      C10    3 O12  O11  C13
CONECT      O11    2 C10  H2
CONECT      C13    4 C10  O14  C15  H3
CONECT      O14    2 C13  H4
CONECT      C15    4 C13  C3   H5   H6
CONECT      C3     3 C9   C15  C2
CONECT      C2     3 C3   N1   H7
CONECT      N1     3 C8   C2   H8
CONECT      C7     3 C8   C6   H9
CONECT      C6     3 C5   C7   H10
CONECT      C4     3 C5   C9   H11
CONECT      H1     1 C5
CONECT      H2     1 O11
CONECT      H3     1 C13
CONECT      H4     1 O14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C2
CONECT      H8     1 N1
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C4
END   
HET    4Z9             26
HETNAM     4Z9 (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
FORMUL      4Z9    C11 H11 N1 O3

RESIDUE   4ZA     16
CONECT      C10    3 C06  S09  N11
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  N11
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  S09  H4
CONECT      S09    2 C10  C08
CONECT      N11    3 C10  C04  H5
CONECT      H1     1 O01
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 N11
END   
HET    4ZA             16
HETNAM     4ZA 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
FORMUL      4ZA    C7 H5 N1 O2 S1

RESIDUE   4ZB     55
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 C23  C25  C26  C27
CONECT      C25    4 N21  C24  H20  H21
CONECT      C26    4 C24  H22  H23  H24
CONECT      C27    3 C24  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  H25  H26
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 N29
CONECT      H26    1 N29
END   
HET    4ZB             55
HETNAM     4ZB (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidaz
HETNAM   2 4ZB o[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3
HETNAM   3 4ZB -carboxamide
FORMUL      4ZB    C20 H26 N8 O1

RESIDUE   4ZC     14
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C08
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04 CL06  C07
CONECT     CL06    1 C05
CONECT      C07    3 C05  C08  H4
CONECT      C08    3 C02  C07  C09
CONECT      C09    2 C08  N10
CONECT      N10    1 C09
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
END   
HET    4ZC             14
HETNAM     4ZC 5-chloro-2-hydroxybenzonitrile
FORMUL      4ZC    C7 H4 Cl1 N1 O1

RESIDUE   4ZD     20
CONECT      C10    3 C09  C11  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    3 C02  C05  H3
CONECT      C05    3 C04  S06  H5
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  C08  C12
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C07  C11  H10
CONECT      H1     1 C10
CONECT      H2     1 O03
CONECT      H3     1 C04
CONECT      H5     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C12
END   
HET    4ZD             20
HETNAM     4ZD (2E)-3-(phenylsulfanyl)prop-2-enoic acid
FORMUL      4ZD    C9 H8 O2 S1

RESIDUE   4ZE     18
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N5   C6
CONECT      N5     3 C4   H5   H6
CONECT      C6     3 C4   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C2   C7   O9
CONECT      O9     2 C8   H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 O9
END   
HET    4ZE             18
HETNAM     4ZE 4-amino-2-methylphenol
FORMUL      4ZE    C7 H9 N1 O1

RESIDUE   4ZF     26
CONECT      C10    3 C09  N11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C09  C12  C16
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H4
CONECT      C04    3 C02  C05  N08
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  N07  C09
CONECT      N07    3 C06  N08  H9
CONECT      N08    3 C04  N07  H10
CONECT      C09    3 C10  C17  C06
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  H13
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 O03
CONECT      H6     1 C05
CONECT      H9     1 N07
CONECT      H10    1 N08
CONECT      H12    1 C14
CONECT      H13    1 C16
END   
HET    4ZF             26
HETNAM     4ZF (5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-c
HETNAM   2 4ZF arboxylic acid
FORMUL      4ZF    C12 H9 N3 O2

RESIDUE   4ZG     56
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  C22  H16
CONECT      C22    4 N21  C23  H17  H18
CONECT      C23    4 C22  C24  C25  S26
CONECT      C24    4 C23  H19  H20  H21
CONECT      C25    4 C23  H22  H23  H24
CONECT      S26    4 C23  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  H25  H26  H27
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 N21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    4ZG             56
HETNAM     4ZG N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl
HETNAM   2 4ZG -1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidi
HETNAM   3 4ZG ne-2,4-diamine
FORMUL      4ZG    C19 H27 N7 O2 S1

RESIDUE   4ZH     55
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  O21
CONECT      N20    2 C15  C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C23  H16  H17
CONECT      C23    4 C22  C24  C25  S26
CONECT      C24    4 C23  H18  H19  H20
CONECT      C25    4 C23  H21  H22  H23
CONECT      S26    4 C23  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  H24  H25  H26
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    4ZH             55
HETNAM     4ZH 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimi
HETNAM   2 4ZH din-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
FORMUL      4ZH    C19 H26 N6 O3 S1

RESIDUE   4ZI     46
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C7     3 N1   C1   O2
CONECT      C8     3 N1   C13  C9
CONECT      C10    3 C11  C9   O3
CONECT      C13    3 C8   C12  H5
CONECT      C15    4 C16  O1   H6   H7
CONECT      C17    3 C20  C16  O4
CONECT      C20    4 C17  H8   H9   H10
CONECT      C1     3 C6   C7   C2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    4 O3   H13  H14  H15
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  C19  N2
CONECT      C19    4 C18  H16  H17  H18
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C4   C2   H19
CONECT      C9     3 C8   C10  H20
CONECT      N2     2 C18  O4
CONECT      O1     2 C15  C2
CONECT      O2     1 C7
CONECT      O3     2 C10  C14
CONECT      O4     2 C17  N2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C3
CONECT      H20    1 C9
END   
HET    4ZI             46
HETNAM     4ZI 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-metho
HETNAM   2 4ZI xyphenyl)benzamide
FORMUL      4ZI    C20 H20 N2 O4

RESIDUE   4ZJ     55
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 C23  C25  O28  H20
CONECT      C25    4 C24  C26  F27  H21
CONECT      C26    4 N21  C25  H22  H23
CONECT      F27    1 C25
CONECT      O28    2 C24  C29
CONECT      C29    4 O28  H24  H25  H26
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    4ZJ             55
HETNAM     4ZJ N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyri
HETNAM   2 4ZJ midin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridi
HETNAM   3 4ZJ n-6-amine
FORMUL      4ZJ    C20 H26 F1 N7 O1

RESIDUE   4ZK     33
CONECT      N1     3 C2   H1   H2
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C9   H4
CONECT      C6     3 C4   C7   H5
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   CL2  C9
CONECT      C10    3 C9   C11  C12
CONECT      C13    3 N2   C14  H6
CONECT      O1     2 C1   H7
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 N1   C1   C3   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      CL1    1 C7
CONECT      CL2    1 C8
CONECT      C9     3 C5   C8   C10
CONECT      C11    3 C10  C14  H11
CONECT      C12    3 C10  N2   H12
CONECT      N2     2 C13  C12
CONECT      C14    3 C13  C11  O3
CONECT      O3     2 C14  H13
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C13
CONECT      H7     1 O1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O3
END   
HET    4ZK             33
HETNAM     4ZK 3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
FORMUL      4ZK    C14 H12 Cl2 N2 O3

RESIDUE   4ZL     33
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  H5
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    4 CAF  NAH  H6   H7
CONECT      NAH    3 CAG  CAI  H8
CONECT      CAI    3 NAH  OAO  NAJ
CONECT      OAO    1 CAI
CONECT      NAJ    3 CAI  CAK  H9
CONECT      CAK    4 NAJ  CAL  H10  H11
CONECT      CAL    3 CAK  OAQ  OAM
CONECT      OAQ    1 CAL
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 OAM  CAP  H12  H13
CONECT      CAP    4 CAN  H14  H15  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 NAH
CONECT      H9     1 NAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAP
END   
HET    4ZL             33
HETNAM     4ZL ethyl N-(benzylcarbamoyl)glycinate
FORMUL      4ZL    C12 H16 N2 O3

RESIDUE   4ZM     42
CONECT      N      3 C3   C4   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      O      2 C1   C2
CONECT      N1     3 C4   C5   H5
CONECT      C1     4 C    O    H6   H7
CONECT      O1     1 C2
CONECT      N2     2 C15  C14
CONECT      C2     3 O    O1   C3
CONECT      O2     1 C4
CONECT      C3     4 N    C2   H8   H9
CONECT      C4     3 N    N1   O2
CONECT      C5     4 N1   C6   H10  H11
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H12
CONECT      C8     3 C7   C9   C12
CONECT      C11    3 C6   C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      C12    3 C8   C16  C13
CONECT      C16    3 C12  C15  H16
CONECT      C15    3 N2   C16  H17
CONECT      C14    3 N2   C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 N1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C7
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C13
END   
HET    4ZM             42
HETNAM     4ZM ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
FORMUL      4ZM    C17 H19 N3 O3

RESIDUE   4ZN     42
CONECT      N12    3 C11  H1   H2
CONECT      C13    3 C11  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  H5
CONECT      C02    4 C03  H6   H7   H8
CONECT      C03    4 C02  C04  C05  H9
CONECT      C04    4 C03  H10  H11  H12
CONECT      C05    4 C03  C06  H13  H14
CONECT      C06    4 C05  C07  C19  H15
CONECT      C07    4 C06  P08  H16  H17
CONECT      P08    4 C07  O09  O10  C11
CONECT      O09    2 P08  H18
CONECT      O10    1 P08
CONECT      C11    4 N12  C13  P08  H19
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C17  H21
CONECT      C18    3 C13  C17  H22
CONECT      C19    3 C06  O20  O21
CONECT      O20    2 C19  H23
CONECT      O21    1 C19
CONECT      H1     1 N12
CONECT      H2     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
xxCONECT      H18    1 O09
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 O20
END   
HET    4ZN             42
HETNAM     4ZN (2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphor
HETNAM   2 4ZN yl]methyl}-4-methylpentanoic acid
FORMUL      4ZN    C14 H22 N1 O4 P1

RESIDUE   4ZO     40
CONECT      C3     3 C5   N2   O4
CONECT      C5     4 C3   H1   H2   H3
CONECT      CAA    3 CAB  CAF  H4
CONECT      CAB    3 CAA  CAC  H5
CONECT      CAC    3 CAB  CAD  N2
CONECT      CAD    3 CAC  CAE  H6
CONECT      CAE    3 CAD  CAF  H7
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    4 CAF  NAH  H8   H9
CONECT      NAH    3 CAG  CAI  H10
CONECT      CAI    3 NAH  OAO  NAJ
CONECT      OAO    1 CAI
CONECT      NAJ    3 CAI  CAK  H11
CONECT      CAK    4 NAJ  CAL  H12  H13
CONECT      CAL    3 CAK  OAQ  OAM
CONECT      OAQ    1 CAL
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 OAM  CAP  H14  H15
CONECT      CAP    4 CAN  H16  H17  H18
CONECT      N2     3 C3   CAC  H19
CONECT      O4     1 C3
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 NAH
CONECT      H11    1 NAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 N2
END   
HET    4ZO             40
HETNAM     4ZO ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
FORMUL      4ZO    C14 H19 N3 O4

RESIDUE   4ZP     42
CONECT      C1     4 C7   N14  H1   H2
CONECT      C2     3 C3   C7   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C2   C6
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   N10  H7
CONECT      C11    3 N10  C12  H8
CONECT      N10    2 C9   C11
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      N14    3 C1   C15  H11
CONECT      C15    3 N14  N16  O19
CONECT      N16    3 C15  C17  H12
CONECT      C17    4 N16  C18  H13  H14
CONECT      C18    3 C17  O20  O21
CONECT      O19    1 C15
CONECT      O20    1 C18
CONECT      O21    2 C18  C22
CONECT      C22    4 O21  C23  H15  H16
CONECT      C23    4 C22  H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N14
CONECT      H12    1 N16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
END   
HET    4ZP             42
HETNAM     4ZP ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
FORMUL      4ZP    C17 H19 N3 O3

RESIDUE   4ZQ     59
CONECT      C14    4 C12  F15  F16  F17
CONECT      C5     3 C6   C10  N4
CONECT      C6     3 C5   N7   H1
CONECT      C8     3 C9   N7   N18
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C5   C9   N11
CONECT      C12    4 C14  C13  N11  H3
CONECT      C13    4 C12  H4   H5   H6
CONECT      C3     3 C2   N4   N11
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   O34  H10
CONECT      N4     2 C5   C3
CONECT      N7     2 C6   C8
CONECT      N11    3 C10  C12  C3
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      N18    3 C8   C19  H11
CONECT      C19    3 N18  C20  N24
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  N22  H13
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  N25
CONECT      N24    2 C19  C23
CONECT      N25    3 C23  C26  C30
CONECT      C26    4 N25  C27  H14  H15
CONECT      C27    4 C26  C28  H16  H17
CONECT      C28    4 C27  C29  O32  H18
CONECT      C29    4 C28  C30  F31  H19
CONECT      C30    4 N25  C29  H20  H21
CONECT      F31    1 C29
CONECT      O32    2 C28  C33
CONECT      C33    4 O32  H22  H23  H24
CONECT      O34    2 C2   H25
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 N18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 O34
END   
HET    4ZQ             59
HETNAM     4ZQ (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl
HETNAM   2 4ZQ ]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-
HETNAM   3 4ZQ yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
FORMUL      4ZQ    C21 H25 F4 N7 O2

RESIDUE   4ZR     59
CONECT      C14    4 C12  F15  F16  F17
CONECT      C5     3 C6   C10  N4
CONECT      C6     3 C5   N7   H1
CONECT      C8     3 C9   N7   N18
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C5   C9   N11
CONECT      C12    4 C14  C13  N11  H3
CONECT      C13    4 C12  H4   H5   H6
CONECT      C3     3 C2   N4   N11
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   O34  H10
CONECT      N4     2 C5   C3
CONECT      N7     2 C6   C8
CONECT      N11    3 C10  C12  C3
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      N18    3 C8   C19  H11
CONECT      C19    3 N18  C20  N24
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  N22  H13
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  N25
CONECT      N24    2 C19  C23
CONECT      N25    3 C23  C26  C30
CONECT      C26    4 N25  C27  H14  H15
CONECT      C27    4 C26  C28  H16  H17
CONECT      C28    4 C27  C29  O32  H18
CONECT      C29    4 C28  C30  F31  H19
CONECT      C30    4 N25  C29  H20  H21
CONECT      F31    1 C29
CONECT      O32    2 C28  C33
CONECT      C33    4 O32  H22  H23  H24
CONECT      O34    2 C2   H25
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 N18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 O34
END   
HET    4ZR             59
HETNAM     4ZR (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl
HETNAM   2 4ZR ]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-
HETNAM   3 4ZR yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
FORMUL      4ZR    C21 H25 F4 N7 O2

RESIDUE   4ZS     67
CONECT      C4     3 C5   N3   CBF
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAO    4 CAP  CBH  H3   H4
CONECT      CAP    4 CAO  CBH  H5   H6
CONECT      CBH    4 CAO  CAP  CAQ  H7
CONECT      CAQ    4 CBH  NAU  H8   H9
CONECT      NAU    3 CAQ  C2   H10
CONECT      C2     3 N1   N3   NAU
CONECT      CBF    3 C4   NBJ  CBE
CONECT      NBJ    3 CBF  CAN  CBG
CONECT      CAN    3 NBJ  CAX  H11
CONECT      CAX    3 CAN  CAA  CBA
CONECT      CAA    4 CAX  H12  H13  H14
CONECT      CBA    3 CAX  CAR  CAM
CONECT      CAR    4 CBA  NBI  H15  H16
CONECT      NBI    3 CAR  CAC  CAB
CONECT      CAC    4 NBI  H18  H19  H20
CONECT      CAB    4 NBI  H21  H22  H23
CONECT      CAM    3 CBA  CBG  H24
CONECT      CBG    3 NBJ  CAM  NAT
CONECT      NAT    2 CBG  CBE
CONECT      CBE    3 CBF  NAT  CAZ
CONECT      CAZ    3 CBE  CAL  CAK
CONECT      CAL    3 CAZ  CBC  H25
CONECT      CAK    3 CAZ  CAJ  H26
CONECT      CAJ    3 CAK  CAY  H27
CONECT      CAY    3 CAJ  FAG  CBC
CONECT      FAG    1 CAY
CONECT      CBC    3 CAL  CAY  NAV
CONECT      NAV    3 CBC  SBK  H28
CONECT      SBK    4 NAV  OAE  OAF  CAD
CONECT      OAE    1 SBK
CONECT      OAF    1 SBK
CONECT      CAD    4 SBK  H29  H30  H31
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CBH
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 NAU
CONECT      H11    1 CAN
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAM
CONECT      H25    1 CAL
CONECT      H26    1 CAK
CONECT      H27    1 CAJ
CONECT      H28    1 NAV
CONECT      H29    1 CAD
CONECT      H30    1 CAD
CONECT      H31    1 CAD
END   
HET    4ZS             67
HETNAM     4ZS N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-
HETNAM   2 4ZS [(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2
HETNAM   3 4ZS -yl)-2-fluorophenyl]methanesulfonamide
FORMUL      4ZS    C26 H30 F1 N7 O2 S1

RESIDUE   4ZT     45
CONECT      N1     3 C1   C2   H1
CONECT      C1     4 N1   C3   H2   H3
CONECT      C2     3 N1   N10  O13
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   H7
CONECT      N9     3 C6   H8   H9
CONECT      N10    3 C2   C14  H10
CONECT      O13    1 C2
CONECT      C14    4 N10  C15  C20  H11
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  C18
CONECT      O17    1 C15
CONECT      C18    4 O16  C19  H12  H13
CONECT      C19    4 C18  H14  H15  H16
CONECT      C20    4 C14  C21  H17  H18
CONECT      C21    4 C20  S22  H19  H20
CONECT      S22    2 C21  C23
CONECT      C23    4 S22  H21  H22  H23
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 N9
CONECT      H9     1 N9
CONECT      H10    1 N10
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
END   
HET    4ZT             45
HETNAM     4ZT ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
FORMUL      4ZT    C15 H23 N3 O3 S1

RESIDUE   4ZU     19
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  N13
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08 BR10  C11
CONECT     BR10    1 C09
CONECT      C11    3 C09  C12  H5
CONECT      C12    3 C06  C11  N13
CONECT      N13    3 C04  C12  H6
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C11
CONECT      H6     1 N13
END   
HET    4ZU             19
HETNAM     4ZU 6-bromanyl-1H-indole-2-carboxylic acid
FORMUL      4ZU    C9 H6 Br1 N1 O2

RESIDUE   4ZV     19
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  C12
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  N08  C11
CONECT      N08    3 C07  C09  H4
CONECT      C09    3 N08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C07  C10  C12
CONECT      C12    3 C04  C11  H7
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 N08
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C12
END   
HET    4ZV             19
HETNAM     4ZV 1H-indole-5-carboxylic acid
FORMUL      4ZV    C9 H7 N1 O2

RESIDUE   4ZW     36
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C21
CONECT      N03    3 C02  C05  H1
CONECT      C05    4 N03  C07  C18  H2
CONECT      C07    4 C05  C10  H3   H4
CONECT      C10    4 C07  N13  H5   H6
CONECT      N13    3 C10  C15  H7
CONECT      C15    4 N13  C18  H9   H10
CONECT      C18    4 C05  C15  H11  H12
CONECT      C21    3 C02  C22  C35
CONECT      C22    3 C21  C24  H13
CONECT      C24    3 C22  C25  C30
CONECT      C25    3 C24  N26  C33
CONECT      N26    3 C25  C28  H14
CONECT      C28    3 N26  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C24  C28  H15  H16
CONECT      C33    3 C25  C35  H17
CONECT      C35    3 C21  C33  H18
CONECT      H1     1 N03
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C22
CONECT      H14    1 N26
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C33
CONECT      H18    1 C35
END   
HET    4ZW             36
HETNAM     4ZW 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-ca
HETNAM   2 4ZW rboxamide
FORMUL      4ZW    C14 H17 N3 O2

RESIDUE   4ZX     73
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C16
CONECT      C03    3 C02  C05  H1
CONECT      C05    3 C03  C06  N12
CONECT      C06    3 C05  C07  C14
CONECT      C07    4 C06  C10  H2   H3
CONECT      C10    3 C07  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C05  C10  H4
CONECT      C14    3 C06  C16  H5
CONECT      C16    3 C02  C14  C17
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C21  H6
CONECT      C21    4 N19  C23  C36  H7
CONECT      C23    4 C21  C26  H8   H9
CONECT      C26    4 C23  C28  N39  H10
CONECT      C28    4 C26  C31  H11  H12
CONECT      C31    4 C28  C34  H13  H14
CONECT      C34    4 C31  C36  N39  H15
CONECT      C36    4 C21  C34  H16  H17
CONECT      N39    3 C26  C34  S40
CONECT      S40    4 N39  O41  O42  N43
CONECT      O41    1 S40
CONECT      O42    1 S40
CONECT      N43    3 S40  C44  C55
CONECT      C44    4 N43  C47  H18  H19
CONECT      C47    4 C44  C50  H20  H21
CONECT      C50    4 C47  C52  N58  H22
CONECT      C52    4 C50  C55  H23  H24
CONECT      C55    4 N43  C52  H25  H26
CONECT      N58    3 C50  C60  H27
CONECT      C60    4 N58  C63  H29  H30
CONECT      C63    3 C60  C64  C72
CONECT      C64    3 C63  C66  H31
CONECT      C66    3 C64  C68  H32
CONECT      C68    3 C66  C70  H33
CONECT      C70    3 C68  C72  H34
CONECT      C72    3 C63  C70  H35
CONECT      H1     1 C03
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 N12
CONECT      H5     1 C14
CONECT      H6     1 N19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C34
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C44
CONECT      H19    1 C44
CONECT      H20    1 C47
CONECT      H21    1 C47
CONECT      H22    1 C50
CONECT      H23    1 C52
CONECT      H24    1 C52
CONECT      H25    1 C55
CONECT      H26    1 C55
CONECT      H27    1 N58
CONECT      H29    1 C60
CONECT      H30    1 C60
CONECT      H31    1 C64
CONECT      H32    1 C66
CONECT      H33    1 C68
CONECT      H34    1 C70
CONECT      H35    1 C72
END   
HET    4ZX             73
HETNAM     4ZX 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmet
HETNAM   2 4ZX hyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]oc
HETNAM   3 4ZX tan-3-yl]-1,3-dihydroindole-5-carboxamide
FORMUL      4ZX    C28 H34 Cl1 N5 O4 S1

RESIDUE   4ZY     19
CONECT      N1     3 C1  H11N H12N
CONECT      C1     4 N1   C2  H11C H12C
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   N2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C5  H21N H22N
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    4ZY             19
HETNAM     4ZY 4-(aminomethyl)aniline
FORMUL      4ZY    C7 H10 N2

RESIDUE   4ZZ     44
CONECT      C14    3 C15  C18  C13
CONECT      C15    3 C14  C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C12  H3
CONECT      C22    3 N21  C23  H4
CONECT      C20    3 C19  N21  H5
CONECT      C19    3 C20  C18  N24
CONECT      C18    3 C14  C19  C23
CONECT      C2     4 C1   O3   H6   H7
CONECT      C13    3 C14  C12  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C6     4 C4   N7   H12  H13
CONECT      C4     3 C6   O3   O5
CONECT      C8     3 N7   O9   N10
CONECT      C12    3 C17  C13  C11
CONECT      C11    4 C12  N10  H14  H15
CONECT      O3     2 C2   C4
CONECT      O5     1 C4
CONECT      N7     3 C6   C8   H16
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H17
CONECT      N21    2 C22  C20
CONECT      C23    3 C22  C18  H18
CONECT      N24    3 C19  H19  H20
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C22
CONECT      H5     1 C20
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N7
CONECT      H17    1 N10
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H20    1 N24
END   
HET    4ZZ             44
HETNAM     4ZZ ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glyci
HETNAM   2 4ZZ nate
FORMUL      4ZZ    C17 H20 N4 O3

RESIDUE   501     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C42
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL41
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C3   C11  H10
CONECT      C11    3 N10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  N16
CONECT      N14    3 C13  N15  C19
CONECT      N15    2 C11  N14
CONECT      N16    2 C13  C17
CONECT      C17    3 N16  C18  C37
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  N21
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C26 H291 H292 H293
CONECT      C37    4 C17 H371 H372 H373
CONECT     CL41    1 C5
CONECT      C42    4 C2  H421 H422 H423
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 N10
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    501             45
HETNAM     501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TR
HETNAM   2 501 IAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
FORMUL      501    C17 H21 Cl1 N6

RESIDUE   502     34
CONECT      C1     4 C2   N8   H1   H2
CONECT      C2     3 C1   C7   C3
CONECT      C6     3 C7   N5   H3
CONECT      C7     3 C2   C6   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   N5   N18
CONECT      C9     3 N8   N10  O11
CONECT      N5     2 C6   C4
CONECT      N8     3 C1   C9   H6
CONECT      N10    3 C9   C12  H7
CONECT      O11    1 C9
CONECT      C12    4 N10  C13  H8   H9
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13  C16
CONECT      O15    1 C13
CONECT      C16    4 O14  C17  H10  H11
CONECT      C17    4 C16  H12  H13  H14
CONECT      N18    3 C4   H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C3
CONECT      H6     1 N8
CONECT      H7     1 N10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N18
CONECT      H16    1 N18
END   
HET    502             34
HETNAM     502 ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycina
HETNAM   2 502 te
FORMUL      502    C11 H16 N4 O3

RESIDUE   503     62
CONECT      O4     1 S
CONECT      S      4 O4   O3   C16  N2
CONECT      O3     1 S
CONECT      C16    3 S    C21  C17
CONECT      C21    3 C16  C20  H1
CONECT      C20    3 C21  C19  H2
CONECT      C19    3 C20  C18  H3
CONECT      C18    3 C19  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      N2     3 S    C15  H6
CONECT      C15    4 N2   C14  H7   H8
CONECT      C14    4 C15  N1   H9   H10
CONECT      N1     3 C14  C13  C22
CONECT      C13    4 N1   C12  H12  H13
CONECT      C12    4 C13  C11  H14  H15
CONECT      C22    4 N1   C23  H16  H17
CONECT      C23    4 C22  C11  H18  H19
CONECT      C11    4 C12  C23  C10  H20
CONECT      C10    4 C11  O2   H21  H22
CONECT      O2     2 C10  C9
CONECT      C9     3 O2   O1   C8
CONECT      O1     1 C9
CONECT      C8     3 C9   C1   C7
CONECT      C1     3 C8   O    N
CONECT      O      2 C1   C
CONECT      C      4 O    H23  H24  H25
CONECT      C7     3 C8   C2   C6
CONECT      C2     3 C7   N    C3
CONECT      N      3 C1   C2   H26
CONECT      C6     3 C7   C5   H27
CONECT      C5     3 C6   F    C4
CONECT      F      1 C5
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C2   C4   H29
CONECT      H1     1 C21
CONECT      H2     1 C20
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 N2
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C11
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 N
CONECT      H27    1 C6
CONECT      H28    1 C4
CONECT      H29    1 C3
END   
HET    503             62
HETNAM     503 [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 
HETNAM   2 503 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate
FORMUL      503    C24 H28 F1 N3 O5 S1

RESIDUE   504     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H4
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  N14  H14  H15
CONECT      N14    3 C13  C15  H16
CONECT      C15    4 N14  C16  H18  H19
CONECT      C16    4 C11  C15  H20  H21
CONECT      C17    4 C3   C18  H22  H23
CONECT      C18    3 C17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H24
CONECT      C21    3 N20  N22  S25
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  S25  H25
CONECT      S25    2 C21  C24
CONECT      C26    3 C23  C27  C31
CONECT      C27    3 C26  N28  H26
CONECT      N28    3 C27  C30  H29
CONECT      C30    3 N28  C31  N35
CONECT      C31    3 C26  C30  C32
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C33  N35  H30
CONECT      N35    2 C30  C34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 N14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 N20
CONECT      H25    1 C24
CONECT      H26    1 C27
CONECT      H29    1 N28
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H30    1 C34
END   
HET    504             63
HETNAM     504 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrol
HETNAM   2 504 o[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
FORMUL      504    C26 H29 N5 O2 S1

RESIDUE   505     30
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   N3   C4   H2
CONECT      N3     3 C2  H3N1 H3N2
CONECT      C4     4 C2   O5  H4C1 H4C2
CONECT      O5     2 C4   C6
CONECT      C6     3 O5   C7   C12
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    505             30
HETNAM     505 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine
FORMUL      505    C11 H17 N1 O1

RESIDUE   506     45
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAS  NBD
CONECT      NAS    3 CBC  CBB  H1
CONECT      CBB    3 NAS  OAB  CAK
CONECT      OAB    1 CBB
CONECT      CAK    3 CBB  CAL  H2
CONECT      CAL    3 CAK  NBD  H3
CONECT      NBD    3 CBC  CAL  CAR
CONECT      CAR    4 NBD  CAQ  H4   H5
CONECT      CAQ    4 CAR  OAT  H6   H7
CONECT      OAT    2 CAQ  CBA
CONECT      CBA    3 OAT  CAO  CAZ
CONECT      CAO    3 CBA  CAV  H8
CONECT      CAV    3 CAO  FAD  CAI
CONECT      FAD    1 CAV
CONECT      CAI    3 CAV  CAJ  H9
CONECT      CAJ    3 CAI  CAZ  H10
CONECT      CAZ    3 CBA  CAJ  OAU
CONECT      OAU    2 CAZ  CAY
CONECT      CAY    3 OAU  CAP  CAN
CONECT      CAP    3 CAY  CAX  H11
CONECT      CAN    3 CAY  CAW  H12
CONECT      CAW    3 CAN  FAE  CAM
CONECT      FAE    1 CAW
CONECT      CAM    3 CAW  CAX  H13
CONECT      CAX    3 CAP  CAM  CAH
CONECT      CAH    3 CAX  CAG  H14
CONECT      CAG    3 CAH  CAF  H15
CONECT      CAF    2 CAG  NAA
CONECT      NAA    1 CAF
CONECT      H1     1 NAS
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAO
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAP
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAH
CONECT      H15    1 CAG
END   
HET    506             45
HETNAM     506 (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-y
HETNAM   2 506 l)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenit
HETNAM   3 506 rile
FORMUL      506    C21 H15 F2 N3 O4

RESIDUE   507     45
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAS  HAD
CONECT      CAE    3 CAC  CAT  HAE
CONECT      CAF    3 CAG  CAU  HAF
CONECT      CAG    3 CAF  CAW  HAG
CONECT      CAH    3 NAN  CAV  HAH
CONECT      CAI    3 CAS  CAT  HAI
CONECT      CAJ    4 CAL  OAQ  HAJ HAJA
CONECT      CAK    4 CAM  OAQ  HAK HAKA
CONECT      CAL    4 CAJ  CAX  HAL HALA
CONECT      CAM    4 CAK  CAX  HAM HAMA
CONECT      NAN    2 CAH  CAW
CONECT      NAO    2 CAU  NAY
CONECT      NAP    3 CAU  CAX HNAP
CONECT      OAQ    2 CAJ  CAK
CONECT      CAR    3 CAA  OAB  CAS
CONECT      CAS    3 CAD  CAI  CAR
CONECT      CAT    3 CAE  CAI  CAV
CONECT      CAU    3 CAF  NAO  NAP
CONECT      CAV    3 CAH  CAT  NAY
CONECT      CAW    3 CAG  NAN  NAY
CONECT      CAX    4 CAL  CAM  NAP  HAX
CONECT      NAY    3 NAO  CAV  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAP    1 NAP
CONECT      HAX    1 CAX
END   
HET    507             45
HETNAM     507 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]py
HETNAM   2 507 ridazin-3-yl]phenyl}ethanone
FORMUL      507    C19 H20 N4 O2

RESIDUE   508     68
CONECT      C      4 C1   C3   C17  C21
CONECT      C1     4 C    N    H1   H2
CONECT      N      3 C1   C2   H3
CONECT      C2     4 N    C3   H5   H6
CONECT      C3     4 C    C2   C4   H7
CONECT      C4     3 C3   O    N5
CONECT      O      1 C4
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 N5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C11  H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 N5   C9   C26  H15
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C11  C15  H20
CONECT      C17    4 C    C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C    C20  C25
CONECT      C22    3 C20  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C25  H29
CONECT      C25    3 C21  C24  H30
CONECT      C26    3 C10  C27  C31
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C27  C29  H32
CONECT      C29    3 C28  C30  H33
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C26  C30  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C31
END   
HET    508             68
HETNAM     508 (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolid
HETNAM   2 508 in]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
FORMUL      508    C31 H34 N2 O1

RESIDUE   509     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S1
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    3 C12  O4   O5
CONECT      O4     1 C13
CONECT      O5     2 C13  HO5
CONECT      BR1    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
END   
HET    509             29
HETNAM     509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYL
HETNAM   2 509 IC ACID
FORMUL      509    C13 H9 Br1 O5 S1

RESIDUE   50A     24
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 P    C5
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    50A             24
HETSYN     50A Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamid
HETSYN   2 50A e mononucleotide, bound form; 2-deoxy-2-fluoro-5-O-phos
HETSYN   3 50A phono-alpha-D-ribose; 2-deoxy-2-fluoro-5-O-phosphono-D-
HETSYN   4 50A ribose; 2-deoxy-2-fluoro-5-O-phosphono-ribose
HETNAM     50A 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose
FORMUL      50A    C5 H10 F1 O7 P1

RESIDUE   50B     75
CONECT      O2     2 C2   C1
CONECT      C2     3 O2   C3   C4
CONECT      C3     3 C2   O1   C7
CONECT      O3     2 C19  C18
CONECT      C4     3 C2   C5   H1
CONECT      O4     2 C17  C20
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C10  C7
CONECT      C1     4 O2   O1   H2   H34
CONECT      O1     2 C3   C1
CONECT      C19    4 O3   H3   H4   H5
CONECT      C18    3 O3   C13  C17
CONECT      C13    3 C18  C12  C14
CONECT      C12    3 C13  C15  C11
CONECT      C15    3 C12  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 O4   C18  C16
CONECT      C20    4 O4   H8   H9   H10
CONECT      C11    3 C12  C10  C21
CONECT      C10    3 C6   C11  N1
CONECT      N1     3 C10  C14  C9
CONECT      C14    3 C13  N1   H11
CONECT      C7     3 C3   C6   H12
CONECT      C8     4 C5   C9   H13  H14
CONECT      C9     4 N1   C8   H15  H16
CONECT      C21    4 C11  C22  H17  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  C31  H23
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C25  C29  H28
CONECT      C31    3 C24  C32  C36
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C31  C35  H33
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C14
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C1
END   
HET    50B             75
HETNAM     50B 13-diphenylalkyl Berberine
FORMUL      50B    C36 H34 N1 O4 1+

RESIDUE   50C     24
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C11  C14  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  N04  N05
CONECT      N04    3 C03  H6   H7
CONECT      N05    3 C03  N06  H8
CONECT      N06    2 N05  C07
CONECT      C07    3 C02  N06  C08
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C10  C08  H9
CONECT      C11    3 C10  C13  F12
CONECT      F12    1 C11
CONECT      C14    3 C13  C08  H10
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 N04
CONECT      H7     1 N04
CONECT      H8     1 N05
CONECT      H9     1 C09
CONECT      H10    1 C14
END   
HET    50C             24
HETNAM     50C 3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
FORMUL      50C    C10 H10 F1 N3

RESIDUE   50D     58
CONECT      C4     3 C5   N3   N9
CONECT      C14    3 C13  N15  N16
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C11    3 C10  C12  H2
CONECT      C7     2 C6   N8
CONECT      C10    3 C11  N9   N15
CONECT      C12    3 C11  C13  C23
CONECT      C13    3 C14  C12  H3
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 N3   C1   H5
CONECT      N8     1 C7
CONECT      N9     3 C4   C10  H6
CONECT      N15    2 C14  C10
CONECT      N16    3 C14  C17  C20
CONECT      C17    4 N16  C18  H7   H8
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C18  C20  F21  F22
CONECT      C20    4 N16  C19  H11  H12
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      C23    4 C12  C24  C28  H13
CONECT      C24    4 C23  C25  H14  H15
CONECT      C25    4 C24  N26  H16  H17
CONECT      N26    3 C25  C27  C29
CONECT      C27    4 N26  C28  H19  H20
CONECT      C28    4 C23  C27  H21  H22
CONECT      C29    4 N26  C30  C32  H23
CONECT      C30    4 C29  O31  H24  H25
CONECT      O31    2 C30  C32
CONECT      C32    4 C29  O31  H26  H27
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N9
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C32
CONECT      H27    1 C32
END   
HET    50D             58
HETNAM     50D 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-
HETNAM   2 50D 3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbo
HETNAM   3 50D nitrile
FORMUL      50D    C23 H26 F2 N6 O1

RESIDUE   50E     47
CONECT      C14    3 C13  N15  H1
CONECT      C5     3 C6   N4   C20
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C6   N8   N9
CONECT      C10    3 C11  N9   N15
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C14  C12  H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C3   C1   N4   H11
CONECT      N4     3 C5   C2   N8
CONECT      N8     2 C7   N4
CONECT      N9     3 C7   C10  H12
CONECT      N15    2 C14  C10
CONECT      C16    4 C12  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    4 C5   C21  C25  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N23  H16  H17
CONECT      N23    3 C22  C24  H18
CONECT      C24    4 N23  C25  H20  H21
CONECT      C25    4 C20  C24  H22  H23
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N9
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 N23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    50E             47
HETNAM     50E N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trif
HETNAM   2 50E luoromethyl)pyridin-2-amine
FORMUL      50E    C17 H22 F3 N5

RESIDUE   50F     57
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C11    3 C10  C12  H2
CONECT      C7     2 C6   N8
CONECT      C10    3 C11  N9   N14
CONECT      C12    3 C11  N13  C20
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 N3   C1   H4
CONECT      N8     1 C7
CONECT      N9     3 C4   C10  H5
CONECT      N13    3 C12  N14  C15
CONECT      N14    2 C10  N13
CONECT      C15    4 N13  C16  C19  H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C15  C18  H13  H14
CONECT      C20    4 C12  C21  C25  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  N23  H18  H19
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H21  H22
CONECT      C25    4 C20  C24  H23  H24
CONECT      C26    4 N23  C27  C29  H25
CONECT      C27    4 C26  O28  H26  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 C26  O28  H28  H29
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 N9
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C29
END   
HET    50F             57
HETNAM     50F 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyra
HETNAM   2 50F zol-3-yl]amino]pyridine-4-carbonitrile
FORMUL      50F    C22 H28 N6 O1

RESIDUE   50G    109
CONECT      O40    2 C37  H1
CONECT      C37    4 O40  C36  C32  H2
CONECT      C36    4 C37  O41  C35  H3
CONECT      O41    2 C36  H4
CONECT      C35    4 C36  O42  C34  H5
CONECT      O42    2 C35  H6
CONECT      C34    4 C35  C38  O33  H7
CONECT      C38    4 C34  O39  H8   H9
CONECT      O39    2 C38  H10
CONECT      O33    2 C34  C32
CONECT      C32    4 C37  O33  N30  H11
CONECT      N30    3 C32  C29  N31
CONECT      C29    3 N30  C27  H12
CONECT      N31    2 N30  N28
CONECT      N28    2 N31  C27
CONECT      C27    3 C29  N28  C26
CONECT      C26    4 C27  O25  H13  H14
CONECT      O25    2 C26  C22
CONECT      C22    4 O25  C21  H15  H16
CONECT      C21    4 C22  C23  N24  C20
CONECT      C23    4 C21  O43  H17  H18
CONECT      O43    2 C23  C1
CONECT      N24    3 C21  H20  H21
CONECT      C20    4 C21  O19  H23  H24
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17  H25  H26
CONECT      C17    3 C18  C14  N16
CONECT      C14    3 C17  N13  H27
CONECT      N16    2 C17  N15
CONECT      N15    2 N16  N13
CONECT      N13    3 C14  N15  C4
CONECT      C4     4 N13  O5   C3   H28
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C11  C7   H29
CONECT      C11    4 C6   O12  H30  H31
CONECT      O12    2 C11  H32
CONECT      C7     4 C6   O8   C2   H33
CONECT      O8     2 C7   H34
CONECT      C2     4 C7   O9   C3   H35
CONECT      O9     2 C2   H36
CONECT      C3     4 C4   C2   O10  H37
CONECT      O10    2 C3   H38
CONECT      H1     1 O40
CONECT      H2     1 C37
CONECT      H3     1 C36
CONECT      H4     1 O41
CONECT      H5     1 C35
CONECT      H6     1 O42
CONECT      H7     1 C34
CONECT      H8     1 C38
CONECT      H9     1 C38
CONECT      H10    1 O39
CONECT      H11    1 C32
CONECT      H12    1 C29
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H20    1 N24
CONECT      H21    1 N24
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C14
CONECT      H28    1 C4
CONECT      H29    1 C6
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 O12
CONECT      H33    1 C7
CONECT      H34    1 O8
CONECT      H35    1 C2
CONECT      H36    1 O9
CONECT      H37    1 C3
CONECT      H38    1 O10
CONECT      C1     4 O43  C5   H19  H22
CONECT      C5     3 C1   C8   N1
CONECT      C8     3 C5   N2   H40
CONECT      N2     3 C8   N3   C13
CONECT      N3     2 N2   N1
CONECT      N1     2 C5   N3
CONECT      C13    4 N2   O1   C9   H42
CONECT      O1     2 C13  C16
CONECT      C16    4 O1   C19  O6   H43
CONECT      C19    4 C16  C24  O4   H44
CONECT      C24    4 C19  C9   O3   H45
CONECT      C9     4 C13  C24  C10  H46
CONECT      C10    4 C9   O2   H47  H48
CONECT      O3     2 C24  H49
CONECT      O4     2 C19  H50
CONECT      O6     2 C16  H51
CONECT      O2     2 C10  H52
CONECT      H19    1 C1
CONECT      H22    1 C1
CONECT      H42    1 C13
CONECT      H43    1 C16
CONECT      H44    1 C19
CONECT      H45    1 C24
CONECT      H46    1 C9
CONECT      H47    1 C10
CONECT      H48    1 C10
CONECT      H49    1 O3
CONECT      H50    1 O4
CONECT      H51    1 O6
CONECT      H52    1 O2
CONECT      H40    1 C8
END   
HET    50G            109
HETNAM     50G DENDRON-D1
FORMUL      50G    C31 H50 N10 O18

RESIDUE   50H     48
CONECT      N2     2 C5   C1
CONECT      C6     3 C5   N4   H1
CONECT      C9     3 C11  N21  O19
CONECT      C13    3 C10  C11  H2
CONECT      C20    3 C18  C22  H3
CONECT      C18    3 C20  C16  O24
CONECT      C16    3 C18  C15  O23
CONECT      C26    3 C27  C11  H4
CONECT      C27    3 C26  C25  H5
CONECT      C25    3 C27  C10  H6
CONECT      C22    3 C20  C17  H7
CONECT      C15    3 C16  C17  H8
CONECT      C12    3 C14  N7   H9
CONECT      C14    3 C12  N4   H10
CONECT      C10    3 C13  C25  C5
CONECT      C11    3 C9   C13  C26
CONECT      C17    3 C22  C15  N8
CONECT      C3     3 C1   N7   N4
CONECT      C5     3 N2   C6   C10
CONECT      C1     3 N2   C3   N8
CONECT      C29    4 O24  H11  H12  H13
CONECT      C28    4 O23  H14  H15  H16
CONECT      N7     2 C12  C3
CONECT      N4     3 C6   C14  C3
CONECT      N21    3 C9   H17  H18
CONECT      N8     3 C17  C1   H19
CONECT      O19    1 C9
CONECT      O24    2 C18  C29
CONECT      O23    2 C16  C28
CONECT      H1     1 C6
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 C25
CONECT      H7     1 C22
CONECT      H8     1 C15
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 N21
CONECT      H18    1 N21
CONECT      H19    1 N8
END   
HET    50H             48
HETNAM     50H 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-
HETNAM   2 50H 6-yl}benzamide
FORMUL      50H    C21 H19 N5 O3

RESIDUE   50I     52
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N1   H3   H4
CONECT      C6     4 C1   N1   H5   H6
CONECT      C11    3 C16  C8   O2
CONECT      C7     3 N3   N1   C8
CONECT      C10    3 N3   C9   N4
CONECT      C12    3 O1   N5   C9
CONECT      N3     2 C7   C10
CONECT      C1     4 C6   C2   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C15    3 C16  C20  C14
CONECT      C16    3 C11  C15  H11
CONECT      C17    3 C18  C14  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C15  C19  H15
CONECT      O1     1 C12
CONECT      N5     3 C12  C13  H16
CONECT      C13    3 N5   N7   N6
CONECT      N7     2 C13  H17
CONECT      N6     3 C13  H18  H19
CONECT      C9     3 C10  C12  N2
CONECT      N2     2 C9   C8
CONECT      N4     3 C10  H20  H21
CONECT      N1     3 C5   C6   C7
CONECT      C3     4 C4   C2   H22  H23
CONECT      C8     3 C11  C7   N2
CONECT      C14    3 C15  C17  O2
CONECT      O2     2 C11  C14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 N5
CONECT      H17    1 N7
CONECT      H18    1 N6
CONECT      H19    1 N6
CONECT      H20    1 N4
CONECT      H21    1 N4
CONECT      H22    1 C3
CONECT      H23    1 C3
END   
HET    50I             52
HETNAM     50I 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbami
HETNAM   2 50I midoyl-pyrazine-2-carboxamide
FORMUL      50I    C20 H23 N7 O2

RESIDUE   50J     65
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 O4   N2   C5
CONECT      O4     1 C3
CONECT      C7     3 C8   C6   H4
CONECT      C8     3 C7   N9   C38
CONECT      C10    3 C12  N9   O11
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  C18
CONECT      C19    3 C18  N20  H8
CONECT      C21    3 C22  N20  H9
CONECT      C22    3 C21  N23  H10
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N20  C25
CONECT      N26    3 C27  C25  H11
CONECT      C27    3 N26  C28  C36
CONECT      C30    3 C33  C29  O31
CONECT      C32    4 O31  H12  H13  H14
CONECT      C33    3 C30  O34  C36
CONECT      C35    4 O34  H15  H16  H17
CONECT      N2     3 C1   C3   H18
CONECT      C5     3 C3   C6   C39
CONECT      C6     3 C7   C5   H19
CONECT      N9     3 C8   C10  H20
CONECT      O11    1 C10
CONECT      C17    3 C12  C16  H21
CONECT      C18    3 C16  C19  N37
CONECT      N20    3 C19  C21  C24
CONECT      C25    3 C24  N26  N37
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C30  C28  H23
CONECT      O31    2 C30  C32
CONECT      O34    2 C33  C35
CONECT      C36    3 C27  C33  H24
CONECT      N37    2 C18  C25
CONECT      C38    3 C8   C39  H25
CONECT      C39    3 C5   C38  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 N26
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 N2
CONECT      H19    1 C6
CONECT      H20    1 N9
CONECT      H21    1 C17
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C39
END   
HET    50J             65
HETNAM     50J 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-
HETNAM   2 50J 6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
FORMUL      50J    C29 H26 N6 O4

RESIDUE   50K     47
CONECT      N1     3 C5   H1   H2
CONECT      N3     3 C7   C8   H3
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 N1   C3   N2
CONECT      C6     3 C7   C9   C2
CONECT      C7     3 N3   C6   C1
CONECT      C8     3 N3   C10  C9
CONECT      C10    3 C8   N4   C14
CONECT      C13    3 C12  C14  H5
CONECT      C15    4 C20  O1   C16  C11
CONECT      C17    4 C18  C16  H6   H7
CONECT      C20    4 C15  C19  H8   H9
CONECT      O1     2 C15  H10
CONECT      C19    4 C20  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C11    3 C15  N4   C12
CONECT      N4     2 C10  C11
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C10  C13  H18
CONECT      C1     3 C4   C7   H19
CONECT      C9     3 C6   C8   H20
CONECT      C2     3 C6   C3   H21
CONECT      C3     3 C4   C5   C2
CONECT      N2     2 C5   H22
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 O1
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C1
CONECT      H20    1 C9
CONECT      H21    1 C2
CONECT      H22    1 N2
END   
HET    50K             47
HETNAM     50K 2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-car
HETNAM   2 50K boximidamide
FORMUL      50K    C20 H22 N4 O1

RESIDUE   50L     39
CONECT      P1     4 O2   O6   O7   O8
CONECT      N1     3 C1   C4   C9
CONECT      C1     3 N1   C10  H1
CONECT      C2     3 O1   N2   N5
CONECT      O1     1 C2
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   N3   N4
CONECT      N3     3 C3   H2   H3
CONECT      N4     3 C3   C4   H4
CONECT      C4     3 N1   N4   N5
CONECT      C5     4 O2   C6   H5   H6
CONECT      O2     2 P1   C5
CONECT      C6     4 C5   O3   C7   H7
CONECT      O3     2 C6   C9
CONECT      C7     4 C6   O4   C8   H8
CONECT      O4     2 C7   H9
CONECT      C8     4 C7   O5   C9   H10
CONECT      O5     2 C8   H11
CONECT      C9     4 N1   O3   C8   H12
CONECT      N5     3 C2   C4   C10
CONECT      C10    3 C1   N5   H13
CONECT      O6     1 P1
CONECT      O7     2 P1   H15
CONECT      H1     1 C1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 O4
CONECT      H10    1 C8
CONECT      H11    1 O5
CONECT      H12    1 C9
CONECT      H13    1 C10
xxCONECT      H15    1 O7
CONECT      O8     2 P1   H17
xxCONECT      H17    1 O8
END   
HET    50L             39
HETNAM     50L [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-1$l^{4},3,5,
HETNAM   2 50L 7-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bi
HETNAM   3 50L s(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      50L    C10 H15 N5 O8 P1

RESIDUE   50M     45
CONECT      C2     4 C3   C19  N11  H2
CONECT      C3     4 C2   C5   O6   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C7     4 O6   C9   C10  H7
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C12
CONECT      C18    4 C17  C19 H182 H183
CONECT      C19    4 C2   C18  C20  C26
CONECT      C20    3 C19  O21  N22
CONECT      C23    3 N22  O24  N25
CONECT      C26    3 C19  N25  O27
CONECT      O6     2 C3   C7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7   N11 H102 H103
CONECT      N11    3 C2   C10  C12
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H14
CONECT      O21    2 C20  H21
CONECT      N22    2 C20  C23
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      O27    1 C26
CONECT      N28    3 C15  O29  O30
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H14    1 C14
CONECT      H21    1 O21
CONECT      H25    1 N25
END   
HET    50M             45
HETNAM     50M (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a
HETNAM   2 50M -tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,
HETNAM   3 50M 5'-pyrimidine]-2',4'(3'H)-dione
FORMUL      50M    C17 H18 N4 O6

RESIDUE   50N     38
CONECT      P1     4 OP1  OP2  O4   OP3
CONECT      C1     3 O1   N1   C10
CONECT      O1     2 C1   H15
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   N2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C10  H1
CONECT      OP1    1 P1
CONECT      OP2    2 P1  HOP2
CONECT      O4     2 P1   C5
CONECT      C5     4 O4   C6   H4   H5
CONECT      C6     4 C5   O5   C7   H6
CONECT      O5     2 C6   C9
CONECT      C7     4 C6   O6   C8   H7
CONECT      O6     2 C7   H8
CONECT      C8     4 C7   O7   C9   H9
CONECT      O7     2 C8   H10
CONECT      C9     4 O5   C8   C10  H11
CONECT      C10    3 C1   C4   C9
CONECT      N2     3 C2   H13  H14
CONECT      O8     1 N3
CONECT      O9     1 N3
CONECT      N3     3 C3   O8   O9
CONECT      H1     1 C4
xxCONECT     HOP2    1 OP2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O6
CONECT      H9     1 C8
CONECT      H10    1 O7
CONECT      H11    1 C9
CONECT      H13    1 N2
CONECT      H14    1 N2
CONECT      H15    1 O1
CONECT      OP3    2 P1  HOP3
xxCONECT     HOP3    1 OP3
END   
HET    50N             38
HETNAM     50N (1S)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhy
HETNAM   2 50N dro-5-O-phosphono-D-ribitol
FORMUL      50N    C10 H14 N3 O10 P1

RESIDUE   50O     55
CONECT      C13    3 C5   N19  O20
CONECT      C18    4 N15  H1   H2   H3
CONECT      C17    4 N11  H4   H5   H6
CONECT      C16    4 C21  C14  O23  H7
CONECT      C21    4 C16  O22  H8   H9
CONECT      C24    4 C27  N19  C26  H10
CONECT      C12    3 N8   N11  H11
CONECT      C27    4 C24  C26  H12  H13
CONECT      C1     3 C2   N3   N4
CONECT      C2     3 C1   C7   C9
CONECT      N3     3 C1   C5   C14
CONECT      N4     2 C1   C10
CONECT      C5     3 C13  N3   C9
CONECT      C6     3 C7   N8   C10
CONECT      C7     3 C2   C6   N11
CONECT      N8     2 C12  C6
CONECT      C9     3 C2   C5   H14
CONECT      C10    3 N4   C6   N15
CONECT      N11    3 C17  C12  C7
CONECT      C14    4 C16  N3   H15  H16
CONECT      N15    3 C18  C10  H17
CONECT      N19    3 C13  C24  C25
CONECT      O20    1 C13
CONECT      O22    2 C21  H18
CONECT      O23    2 C16  H19
CONECT      C25    4 N19  C28  C29  H20
CONECT      C26    4 C24  C27  H21  H22
CONECT      C28    4 C25  C29  H23  H24
CONECT      C29    4 C25  C28  H25  H26
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C12
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C9
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N15
CONECT      H18    1 O22
CONECT      H19    1 O23
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    50O             55
HETNAM     50O N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl
HETNAM   2 50O -4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b
HETNAM   3 50O ]pyridine-7-carboxamide
FORMUL      50O    C20 H26 N6 O3

RESIDUE   50P     35
CONECT      C4     3 C5   C13  C2
CONECT      C5     3 C4   N6   C17
CONECT      C8     3 C9   N6   N12
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   N11  H1
CONECT      C13    3 C4   N12  O14
CONECT      C3     4 C2   H2   H3   H4
CONECT      C1     4 C2   H5   H6   H8
CONECT      C2     4 C4   C3   C1   H9
CONECT      N6     3 C5   C8   H7
CONECT      N11    2 C10  N12
CONECT      N12    3 C8   C13  N11
CONECT      O14    1 C13
CONECT      C15    2 C9   N16
CONECT      N16    1 C15
CONECT      C17    3 C5   C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C17  C21  H14
CONECT      H1     1 C10
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H7     1 N6
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
END   
HET    50P             35
HETNAM     50P 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-
HETNAM   2 50P a]pyrimidine-3-carbonitrile
FORMUL      50P    C16 H14 N4 O1

RESIDUE   50Q     25
CONECT      C10    3 C09  C11  H10
CONECT      C13    3 C15  C11  CL5
CONECT      C15    3 C13  C16  H15
CONECT      O05    2 C04  H05
CONECT      C04    3 O05  C03  C06
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  O01  C19
CONECT      O01    2 C02  H01
CONECT      C19    3 C02  C18  H19
CONECT      C09    3 C10  C16  H09
CONECT      C11    3 C10  C13  CL6
CONECT      C16    3 C15  C09  O17
CONECT      CL6    1 C11
CONECT      O17    2 C16  C18
CONECT      CL5    1 C13
CONECT      C18    3 C19  O17  C06
CONECT      C06    3 C04  C18  H06
CONECT      H10    1 C10
CONECT      H09    1 C09
CONECT      H15    1 C15
CONECT      H01    1 O01
CONECT      H03    1 C03
CONECT      H19    1 C19
CONECT      H05    1 O05
CONECT      H06    1 C06
END   
HET    50Q             25
HETNAM     50Q 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol
FORMUL      50Q    C12 H8 Cl2 O3

RESIDUE   50R     32
CONECT      C5     3 C6   C3   S13
CONECT      C6     3 C5   C7   H1
CONECT      C11    3 C12  N10  H2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   O14
CONECT      C9     3 C8   N10  H3
CONECT      C12    3 C11  C7   S13
CONECT      N2     3 C3   C1   H4
CONECT      C3     3 C5   N2   O4
CONECT      C1     4 N2   H5   H6   H7
CONECT      O4     1 C3
CONECT      N10    2 C11  C9
CONECT      S13    2 C5   C12
CONECT      O14    2 C8   C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  I21
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C15  C19  H11
CONECT      I21    1 C18
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C9
CONECT      H4     1 N2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
END   
HET    50R             32
HETNAM     50R 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carbo
HETNAM   2 50R xamide
FORMUL      50R    C15 H11 I1 N2 O2 S1

RESIDUE   50T     45
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C2   C6
CONECT      O3B    2 VB   H3B
CONECT      O2'    2 C2'  H2'
CONECT      O2B    2 VB   H2B
CONECT      O3'    2 C3'  H3'
CONECT      C3'    4 O3'  C4'  C2'  HB
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HOA
CONECT      O3A    2 PA   VB
CONECT      O1B    2 VB   H1B
CONECT      O4B    2 VB   H4B
CONECT      C2'    4 O2'  C3'  C1'  HA
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H61N H62N
CONECT      N3     2 C2   C4
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      H2     1 C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H8     1 C8
CONECT      H3B    1 O3B
CONECT      H2'    1 O2'
CONECT      HA     1 C2'
CONECT      H3'    1 O3'
CONECT      HB     1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1B    1 O1B
CONECT      H4B    1 O4B
CONECT      H2B    1 O2B
CONECT      H1'    1 C1'
xxCONECT      HOA    1 O2A
END   
HET    50T             45
HETNAM     50T ADENOSINE-5'-PHOSPHOVANADATE
FORMUL      50T    C10 H17 N5 O11 P1 V1

RESIDUE   50U     60
CONECT      C44    4 C45  C49  C43  H44
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C43    4 C44  C5   H43 H43A
CONECT      C5     4 C43  C14  H5   H5A
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    50U             60
HETNAM     50U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)
HETNAM   2 50U pyrrolidine-2-carboxamide
FORMUL      50U    C22 H32 N4 O2

RESIDUE   50V     60
CONECT      N14    3 C13  C18  C2
CONECT      C13    3 N14  C15  C12
CONECT      C18    4 N14  C19  H1   H2
CONECT      C15    3 C13  N16  O17
CONECT      C19    4 C18  H3   H4   H5
CONECT      C20    4 C22  C23  N16  H6
CONECT      C21    4 C24  N16  C25  H7
CONECT      C22    4 C20  C23  H8   H9
CONECT      C23    4 C20  C22  H10  H11
CONECT      C24    4 C21  C25  H12  H13
CONECT      C11    4 N10  H14  H15  H16
CONECT      C12    3 C13  C1   H17
CONECT      C27    3 C26  C28  H18
CONECT      C1     3 C12  C2   C6
CONECT      C2     3 N14  C1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C1   C5   N10
CONECT      N7     3 C4   C26  H19
CONECT      N8     2 C5   C9
CONECT      C9     3 N8   N10  H20
CONECT      N10    3 C11  C6   C9
CONECT      N16    3 C15  C20  C21
CONECT      O17    1 C15
CONECT      C25    4 C21  C24  H21  H22
CONECT      C26    3 C27  N7   N30
CONECT      C28    3 C27  N29  C31
CONECT      N29    3 C28  N30  C32
CONECT      N30    2 C26  N29
CONECT      C31    4 C28  H23  H24  H25
CONECT      C32    4 N29  H26  H27  H28
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C27
CONECT      H19    1 N7
CONECT      H20    1 C9
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C32
END   
HET    50V             60
HETNAM     50V N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amin
HETNAM   2 50V o]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,
HETNAM   3 50V 3-b]pyridine-7-carboxamide
FORMUL      50V    C23 H28 N8 O1

RESIDUE   50W     59
CONECT      C13    3 C11  N18  O19
CONECT      C17    4 C16  H1   H2   H3
CONECT      C16    4 C17  N12  H4   H5
CONECT      C20    4 C24  N18  C25  H6
CONECT      C21    4 C22  C23  N18  H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C23    4 C21  C22  H10  H11
CONECT      C24    4 C20  C25  H12  H13
CONECT      C11    3 C13  C10  N12
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   N3   N12
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N15
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H14
CONECT      N9     3 C6   C8   C14
CONECT      C10    3 C11  C1   H15
CONECT      N12    3 C16  C11  C2
CONECT      C14    4 N9   H16  H17  H18
CONECT      N15    3 C4   C26  H19
CONECT      N18    3 C13  C20  C21
CONECT      O19    1 C13
CONECT      C25    4 C20  C24  H20  H21
CONECT      C26    3 N15  N27  S28
CONECT      N27    2 C26  C29
CONECT      S28    2 C26  C30
CONECT      C29    3 N27  C30  C31
CONECT      C30    3 S28  C29  C32
CONECT      C31    4 C29  H22  H23  H24
CONECT      C32    4 C30  H25  H26  H27
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 N15
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
END   
HET    50W             59
HETNAM     50W N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)ami
HETNAM   2 50W no]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2
HETNAM   3 50W ,3-b]pyridine-7-carboxamide
FORMUL      50W    C23 H27 N7 O1 S1

RESIDUE   50X     67
CONECT      N1     3 C2   C5   C20
CONECT      C2     4 N1   C3   C35  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C6     3 C7   C11  N12
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N12    3 C6   C13  C30
CONECT      C13    3 N12  N14  C31
CONECT      N14    2 C7   C13
CONECT      C15    3 S16  C19  C27
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C30
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 N1   C21  O29
CONECT      C21    4 C20  C22  O26  H21
CONECT      C22    4 C21  C23  O28  H22
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C27 HN25
CONECT      O26    2 C21 HO26
CONECT      C27    4 C15  N25  H27 H27A
CONECT      O28    2 C22 HO28
CONECT      O29    1 C20
CONECT      C30    4 N12  C17  H30 H30A
CONECT      C31    4 C13  F32  F33  F34
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      C35    3 C2   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38 CL41
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT     CL41    1 C37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    50X             67
HETNAM     50X (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-
HETNAM   2 50X dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimid
HETNAM   3 50X azol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
FORMUL      50X    C28 H26 Cl1 F3 N4 O4 S1

RESIDUE   50Y     60
CONECT      C17    4 C16  H1   H2   H3
CONECT      C16    4 C17  N9   H4   H5
CONECT      C15    3 C8   O18  N19
CONECT      C20    4 C22  C23  N19  H6
CONECT      C21    4 C24  N19  C25  H7
CONECT      C22    4 C20  C23  H8   H9
CONECT      C23    4 C20  C22  H10  H11
CONECT      C24    4 C21  C25  H12  H13
CONECT      C11    3 N10  N12  H14
CONECT      C27    4 C26  C28  H15  H16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N13
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   N12
CONECT      C7     3 C1   C8   H17
CONECT      C8     3 C15  C7   N9
CONECT      N9     3 C16  C2   C8
CONECT      N10    2 C11  C5
CONECT      N12    3 C11  C6   C14
CONECT      N13    3 C4   C26  H18
CONECT      C14    4 N12  H19  H20  H21
CONECT      O18    1 C15
CONECT      N19    3 C15  C20  C21
CONECT      C25    4 C21  C24  H22  H23
CONECT      C26    4 C27  N13  H24  H25
CONECT      C28    4 C27  O29  H26  H27
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  H28  H29  H30
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C11
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C7
CONECT      H18    1 N13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
END   
HET    50Y             60
HETNAM     50Y N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-
HETNAM   2 50Y methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-
HETNAM   3 50Y 7-carboxamide
FORMUL      50Y    C22 H30 N6 O2

RESIDUE   50Z     30
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   N8   C11
CONECT      C8     3 N8   C9   H8
CONECT      N8     2 C6   C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  H18 H18A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    50Z             30
HETNAM     50Z [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri
HETNAM   2 50Z din-2-yl)methanone
FORMUL      50Z    C12 H12 N4 O1 S1

RESIDUE   510     50
CONECT      C1     4 C2   O5   SBN  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      SBN    4 C1   OAN  OAO  N
CONECT      OAN    1 SBN
CONECT      OAO    1 SBN
CONECT      N      3 SBN  CD1  CA
CONECT      CD1    4 N    CG   H14  H12
CONECT      CG     4 CD1  OD2  CB   H15
CONECT      OD2    2 CG   SBM
CONECT      SBM    4 OD2  OAL  OAM  NAF
CONECT      OAL    1 SBM
CONECT      OAM    1 SBM
CONECT      NAF    3 SBM  H16  H17
CONECT      CB     4 CG   CA   H18  H19
CONECT      CA     4 N    CB   C    H20
CONECT      C      3 CA   O    OAS
CONECT      O      1 C
CONECT      OAS    2 C    CAA
CONECT      CAA    4 OAS  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H14    1 CD1
CONECT      H15    1 CG
CONECT      H16    1 NAF
CONECT      H17    1 NAF
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H12    1 CD1
END   
HET    510             50
HETNAM     510 methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,
HETNAM   2 510 4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyr
HETNAM   3 510 rolidine-2-carbox  ylate
FORMUL      510    C12 H22 N2 O12 S2

RESIDUE   511     38
CONECT      CL1    1 C17
CONECT      N01    3 C02  C09  C13
CONECT      C02    3 N01  C03  H1
CONECT      O01    2 C11  H2
CONECT      C03    3 C02  C08  C10
CONECT      O02    1 C11
CONECT      C04    3 C05  C08  H3
CONECT      O03    2 C05  C12
CONECT      C05    3 C04  O03  C06
CONECT      O04    1 C13
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C09  H5
CONECT      C08    3 C03  C04  C09
CONECT      C09    3 N01  C07  C08
CONECT      C10    4 C03  C11  H6   H7
CONECT      C11    3 O01  O02  C10
CONECT      C12    4 O03  H8   H9   H10
CONECT      C13    3 N01  O04  C14
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 CL1  C16  C18
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      H1     1 C02
CONECT      H2     1 O01
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
END   
HET    511             38
HETSYN     511 2'-desmethyl-indomethacin
HETNAM     511 [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic aci
HETNAM   2 511 d
FORMUL      511    C18 H14 Cl1 N1 O4

RESIDUE   512     19
CONECT      C1     3 C2   S3   H1
CONECT      C2     3 C1   C5  BR19
CONECT      S3     2 C1   C4
CONECT      C4     3 S3   C5   C6
CONECT      C5     3 C2   C4   O8
CONECT      C6     3 C4   O7   O14
CONECT      O7     1 C6
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    3 C9   O13  O15
CONECT      O13    1 C10
CONECT      O14    2 C6  HO14
CONECT      O15    2 C10 HO15
CONECT     BR19    1 C2
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HO14    1 O14
CONECT     HO15    1 O15
END   
HET    512             19
HETNAM     512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      512    C7 H5 Br1 O5 S1

RESIDUE   513     20
CONECT      C4     3 S3   C5   H4
CONECT      N7     3 C6  H71N H72N
CONECT      S3     2 C4   C2
CONECT      C2     3 S3   C1   C8
CONECT      C1     3 C2   C5   C11
CONECT      C5     3 C4   C1   C6
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C6     4 N7   C5  H61C H62C
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C1   C10  H11
CONECT      BR1    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71N    1 N7
CONECT     H72N    1 N7
END   
HET    513             20
HETSYN     513 FRAGMENT CC33513
HETNAM     513 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE
FORMUL      513    C9 H8 Br1 N1 S1

RESIDUE   514     31
CONECT      O1     1 C19
CONECT      C2     3 N4   N12  C15
CONECT      N3     2 N4   C14
CONECT      N4     2 C2   N3
CONECT      C5     3 C6   C7   C8
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C5   C10  H7
CONECT      C8     3 C5   O11  N12
CONECT      C9     3 C6   C13  H9
CONECT      C10    3 C7   C13  H10
CONECT      O11    1 C8
CONECT      N12    2 C2   C8
CONECT      C13    3 C9   C10  H13
CONECT      C14    3 N3   C15  C18
CONECT      C15    3 C2   C14  C16
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C19
CONECT      C18    4 C14  N17 H181 H182
CONECT      C19    3 O1   N17  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    514             31
HETNAM     514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C
HETNAM   2 514 ]PYRAZOL-5-IUM
FORMUL      514    C14 H11 N4 O2 1+

RESIDUE   515     90
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C19
CONECT      N4     3 C2   C8   C26
CONECT      C9     4 N1   C11  C7   H91
CONECT      N1     3 C9   C10  H1
CONECT      C10    3 N1   O4   C23
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  H2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 O1   C20 H141 H142
CONECT      C15    4 C13  C20 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C8     3 N4   O5   C24
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      O5     1 C8
CONECT      C24    3 C8   O6   O2
CONECT      O6     1 C24
CONECT      C25    3 C26  C30  C31
CONECT      C26    3 N4   C25  C27
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C25  C29 H301
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      C31    3 C25  O9   O10
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  C44
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    2 C38  H11
CONECT      O12    1 C38
CONECT      C16    3 C1   C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C6   C18 H191
CONECT      C20    4 C14  C15 H201 H202
CONECT      O2     2 C24  H21
CONECT      C41    3 C34  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C35  C43 H441
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H91    1 C9
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT      H10    1 O10
CONECT     H331    1 C33
CONECT     H361    1 C36
CONECT      H11    1 O11
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O2
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
END   
HET    515             90
HETSYN     515 COMPOUND 23
HETNAM     515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENY
HETNAM   2 515 L)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHT
HETNAM   3 515 HOIC ACID
FORMUL      515    C40 H37 N3 O10

RESIDUE   516     72
CONECT      O16    1 C15
CONECT      C15    3 O16  C8   N17
CONECT      C8     4 C15  C9   N7   H8
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C4   N2   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N17    3 C15  C18  C21
CONECT      C18    4 N17  C19  C22  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N17  C20  H21 H21A
CONECT      C22    3 C18  S23  N26
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  C25  H24
CONECT      C25    3 C24  N26  C27
CONECT      N26    2 C22  C25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C33  C32
CONECT      C33    3 C31  C34  H33
CONECT      C32    3 C27  C31  C36
CONECT      C36    3 C32  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    516             72
HETNAM     516 N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-t
HETNAM   2 516 hiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-
HETNAM   3 516 alaninamide
FORMUL      516    C29 H36 N4 O2 S1

RESIDUE   517     35
CONECT      N22    3 C24  C21 HN22
CONECT      C24    3 N22  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 N22  C26  C19
CONECT      C19    4 C21  C20  C5   H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C5     3 C19  C7   C3
CONECT      C7     3 C5   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C3     3 C5   O4   N1
CONECT      O4     1 C3
CONECT      N1     2 C3   C6
CONECT      C6     3 C7   N1   C11
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  N12
CONECT      N12    3 C9   C14 HN12
CONECT      C14    3 N12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14 H161 H162
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    517             35
HETNAM     517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL
HETNAM   2 517 }UREA
FORMUL      517    C15 H14 N4 O2

RESIDUE   518     66
CONECT      C1     3 C2   C6   N20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C12
CONECT      O11    2 C7   C10
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    3 C15  N18  O19
CONECT      C17    4 C15  C22  C26  H17
CONECT      N18    3 C16  C21  H28
CONECT      O19    1 C16
CONECT      N20    3 C1   C27 HN20
CONECT      C21    4 N18  H21 H21A  H29
CONECT      C22    4 C17  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C17  C25  H26 H26A
CONECT      C27    3 N20  C28  O29
CONECT      C28    3 C27  O30  C31
CONECT      O29    1 C27
CONECT      O30    2 C28  C33
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 O30  C32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H28    1 N18
CONECT      H29    1 C21
END   
HET    518             66
HETNAM     518 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]
HETNAM   2 518 carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
FORMUL      518    C29 H29 N3 O5

RESIDUE   519     58
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  N04 H021
CONECT      C03    4 C02 H033 H032 H031
CONECT      N04    3 C02  C05 H041
CONECT      C05    3 N04  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08 H071
CONECT      C08    4 N07  C09  C13 H081
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H102 H101
CONECT      C11    4 C10  C12  N14 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C08  C12 H132 H131
CONECT      N14    3 C11  C15 H141
CONECT      C15    3 N14  N16  N28
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18 H171
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  C27
CONECT      C24    4 N23  C25  C26 H241
CONECT      C25    4 C24 H251 H253 H252
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    3 C18  N23  N28
CONECT      N28    2 C15  C27
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H033    1 C03
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 N04
CONECT     H071    1 N07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 N14
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    519             58
HETNAM     519 1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,
HETNAM   2 519 3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
FORMUL      519    C20 H30 N6 O2

RESIDUE   51A     47
CONECT      C3     3 C6   C1   C21
CONECT      C7     3 C8   C10  N
CONECT      C8     3 C7   N1   H4
CONECT      C9     3 N5   N1   N2
CONECT      C10    3 C7   N2   N3
CONECT      C11    3 N2   N4   H5
CONECT      C12    4 C13  N5   H6   H7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  F
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C19    4 C20  C18  H10  H11
CONECT      C20    4 C19  O1   H12  H13
CONECT      F      1 C14
CONECT      C17    3 C16  O1   C18
CONECT      O1     2 C20  C17
CONECT      C18    3 C13  C19  C17
CONECT      N5     3 C9   C12  H14
CONECT      N1     2 C8   C9
CONECT      N2     3 C9   C10  C11
CONECT      N4     2 C11  N3
CONECT      N3     2 C10  N4
CONECT      N      3 C7   C6   H15
CONECT      C6     3 C3   N    O
CONECT      O      1 C6
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N5
CONECT      H15    1 N
CONECT      C1     3 C3   C2   H1
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C5   H3
CONECT      C5     3 C4   C21  H16
CONECT      C21    3 C3   C5   H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H16    1 C5
CONECT      H17    1 C21
END   
HET    51A             47
HETNAM     51A N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl
HETNAM   2 51A amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
FORMUL      51A    C21 H17 F1 N6 O2

RESIDUE   51B     49
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  C08
CONECT      N03    3 C02  C04  H24
CONECT      C04    3 N03  C05  C14
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 N01  C05  O07
CONECT      O07    1 C06
CONECT      C08    4 C02  C09  C13  H3
CONECT      C09    4 C08  N10  H4   H5
CONECT      N10    3 C09  C11  C19
CONECT      C11    4 N10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C08  C12  H11  H12
CONECT      C14    3 C04  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C14  C17  H15
CONECT      C19    4 N10  C20  H16  H17
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  N22  H18
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  N26
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H19
CONECT      N26    3 C23  C27  H20
CONECT      C27    4 N26  H21  H22  H23
CONECT      H1     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C25
CONECT      H20    1 N26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 N03
END   
HET    51B             49
HETNAM     51B 2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperi
HETNAM   2 51B din-3-yl]-6-(thiophen-2-yl)pyrimidin-4(1H)-one
FORMUL      51B    C19 H22 N6 O1 S1

RESIDUE   51C     48
CONECT      O3     2 C11  H25
CONECT      C4     4 C5   C3   H15  H14
CONECT      C5     4 C4   C6   H17  H16
CONECT      O4     2 C12  H26
CONECT      C6     4 C5   O    H19  H18
CONECT      C7     4 C8   C13  O    H
CONECT      C8     4 C7   O1   H21  H20
CONECT      C9     4 C10  C11  O1   H1
CONECT      O5     2 C13  H27
CONECT      C10    4 C9   O2   H23  H22
CONECT      C11    4 O3   C9   C12  H2
CONECT      C12    4 O4   C11  C13  H3
CONECT      C13    4 C7   O5   C12  H4
CONECT      O2     2 C10  H24
CONECT      O1     2 C8   C9
CONECT      O      2 C6   C7
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 C3   C1   H10  H11
CONECT      C1     4 C2   C    H8   H9
CONECT      C      4 C1   H7   H5   H6
CONECT      H25    1 O3
CONECT      H15    1 C4
CONECT      H14    1 C4
CONECT      H17    1 C5
CONECT      H16    1 C5
CONECT      H26    1 O4
CONECT      H19    1 C6
CONECT      H18    1 C6
CONECT      H      1 C7
CONECT      H21    1 C8
CONECT      H20    1 C8
CONECT      H1     1 C9
CONECT      H27    1 O5
CONECT      H23    1 C10
CONECT      H22    1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H24    1 O2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H7     1 C
CONECT      H5     1 C
CONECT      H6     1 C
END   
HET    51C             48
HETNAM     51C (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galacti
HETNAM   2 51C tol
FORMUL      51C    C14 H28 O6

RESIDUE   51D     28
CONECT      C2     3 C3   C7   F1
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   C19
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   N11  N14
CONECT      C12    3 N11  N13  H4
CONECT      F1     1 C2
CONECT      N11    2 C10  C12
CONECT      N13    2 C8   C12
CONECT      N14    3 C10  C15  N18
CONECT      C15    3 N14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  N18  H7
CONECT      N18    2 N14  C17
CONECT      C19    2 C5   N20
CONECT      N20    1 C19
CONECT      CL     1 C3
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
END   
HET    51D             28
HETNAM     51D 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]
HETNAM   2 51D benzonitrile
FORMUL      51D    C14 H7 Cl1 F1 N5

RESIDUE   51E     30
CONECT      C01    3 C02  C7   H1
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C6   C19
CONECT      C6     3 C04  C7   H3
CONECT      C7     3 C01  C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  C4
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  H5
CONECT      N13    2 C8   C12
CONECT      C19    2 C04  N20
CONECT      N20    1 C19
CONECT      CL     1 C02
CONECT      C1     3 C2   C5   F1
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C2   C4   H7
CONECT      C4     3 C10  C3   N1
CONECT      N1     2 C4   C5
CONECT      C5     3 C1   N1   H8
CONECT      F1     1 C1
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C5
END   
HET    51E             30
HETNAM     51E 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benz
HETNAM   2 51E onitrile
FORMUL      51E    C16 H8 Cl1 F1 N4

RESIDUE   51F     19
CONECT      OAB    2 CAE  H1
CONECT      CAE    4 OAB  CAF  H2   H3
CONECT      CAF    4 CAE  NAI  H4   H5
CONECT      NAI    3 CAF  CAD  CAH
CONECT      CAD    3 NAI  CAC  H6
CONECT      CAC    3 CAD  NAG  H7
CONECT      NAG    2 CAC  CAH
CONECT      CAH    3 NAI  NAG  CAA
CONECT      CAA    4 CAH  H8   H9   H10
CONECT      H1     1 OAB
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAC
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
END   
HET    51F             19
HETNAM     51F 2-(2-methyl-1H-imidazol-1-yl)ethanol
FORMUL      51F    C6 H10 N2 O1

RESIDUE   51G     76
CONECT      O6     2 C14  H1
CONECT      C14    4 O6   C15  C13  H2
CONECT      C15    4 C14  N    C16  H3
CONECT      N      3 C15  C19  H4
CONECT      C19    4 N    H6   H7   H8
CONECT      C16    4 C15  C18  O5   C17
CONECT      C18    4 C16  H9   H10  H11
CONECT      O5     2 C16  H12
CONECT      C17    4 C16  O4   H13  H14
CONECT      O4     2 C17  C13
CONECT      C13    4 C14  O4   O3   H15
CONECT      O3     2 C13  C11
CONECT      C11    4 O3   C10  C12  H16
CONECT      C10    4 C11  N1   C9   H17
CONECT      N1     3 C10  H18  H19
CONECT      C9     4 C10  C8   H21  H22
CONECT      C8     4 C9   N2   C7   H23
CONECT      N2     3 C8   H24  H25
CONECT      C12    4 C11  O2   C7   H27
CONECT      O2     2 C12  H28
CONECT      C7     4 C8   C12  O1   H29
CONECT      O1     2 C7   C6
CONECT      C6     4 O1   C5   O    H30
CONECT      C5     4 C6   N3   C4   H31
CONECT      N3     3 C5   H32  H33
CONECT      C4     4 C5   C3   H35  H36
CONECT      C3     4 C4   C2   H37  H38
CONECT      O      2 C6   C2
CONECT      C2     4 C3   O    C1   H39
CONECT      C1     4 C2   C    N4   H40
CONECT      C      4 C1   H41  H42  H43
CONECT      N4     3 C1   C20  H44
CONECT      C20    4 N4   H46  H47  H48
CONECT      H1     1 O6
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 N
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 O5
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C13
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 N1
CONECT      H19    1 N1
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C8
CONECT      H24    1 N2
CONECT      H25    1 N2
CONECT      H27    1 C12
CONECT      H28    1 O2
CONECT      H29    1 C7
CONECT      H30    1 C6
CONECT      H31    1 C5
CONECT      H32    1 N3
CONECT      H33    1 N3
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C3
CONECT      H38    1 C3
CONECT      H39    1 C2
CONECT      H40    1 C1
CONECT      H41    1 C
CONECT      H42    1 C
CONECT      H43    1 C
CONECT      H44    1 N4
CONECT      H46    1 C20
CONECT      H47    1 C20
CONECT      H48    1 C20
END   
HET    51G             76
HETSYN     51G (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[
HETSYN   2 51G (1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)
HETSYN   3 51G -2-hydrox ycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino
HETSYN   4 51G )-beta-L-arabinopyranoside
HETNAM     51G gentamicin C1
FORMUL      51G    C21 H43 N5 O7

RESIDUE   51H    103
CONECT      O8     1 P
CONECT      P      4 O8   O7   O9   O6
CONECT      O7     2 P    H1
CONECT      O9     2 P    C14
CONECT      C14    4 O9   C15  H2   H3
CONECT      C15    4 C14  C18  O10  H4
CONECT      C18    4 C15  O12  C17  H5
CONECT      O12    2 C18  H6
CONECT      C17    4 C18  O11  C16  H7
CONECT      O11    2 C17  H8
CONECT      C16    4 C17  N4   O10  H9
CONECT      N4     3 C16  C21  C19
CONECT      C21    3 N4   N6   C20
CONECT      N6     2 C21  C22
CONECT      C22    3 N6   N7   H10
CONECT      N7     2 C22  C23
CONECT      C23    3 N7   N8   C20
CONECT      N8     3 C23  H11  H12
CONECT      C20    3 C21  C23  N5
CONECT      N5     2 C20  C19
CONECT      C19    3 N4   N5   H13
CONECT      O10    2 C15  C16
CONECT      O6     2 P    C13
CONECT      C13    4 O6   C12  C8   H14
CONECT      C12    4 C13  N3   C11  H15
CONECT      N3     3 C12  H16  H17
CONECT      C11    4 C12  O5   C9   H19
CONECT      O5     2 C11  H20
CONECT      C9     4 C11  C10  O3   H21
CONECT      C10    4 C9   O4   H22  H23
CONECT      O4     2 C10  H24
CONECT      O3     2 C9   C8
CONECT      C8     4 C13  O3   O2   H25
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   C6   C24  H26
CONECT      C6     4 C7   N2   C5   H27
CONECT      N2     3 C6   H28  H29
CONECT      C5     4 C6   C4   H31  H32
CONECT      C4     4 C5   N1   C3   H33
CONECT      N1     3 C4   H34  H35
CONECT      C24    4 C7   O13  C3   H37
CONECT      O13    2 C24  H38
CONECT      C3     4 C4   C24  O1   H39
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   O    C25  H40
CONECT      O      2 C2   C1
CONECT      C25    4 C2   N9   C26  H41
CONECT      N9     3 C25  H42  H43
CONECT      C26    4 C25  C27  H45  H46
CONECT      C27    4 C26  O14  C1   H47
CONECT      O14    2 C27  H48
CONECT      C1     4 O    C27  C    H49
CONECT      C      4 C1   N    H50  H51
CONECT      N      3 C    H52  H53
xxCONECT      H1     1 O7
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C18
CONECT      H6     1 O12
CONECT      H7     1 C17
CONECT      H8     1 O11
CONECT      H9     1 C16
CONECT      H10    1 C22
CONECT      H11    1 N8
CONECT      H12    1 N8
CONECT      H13    1 C19
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H19    1 C11
CONECT      H20    1 O5
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 O4
CONECT      H25    1 C8
CONECT      H26    1 C7
CONECT      H27    1 C6
CONECT      H28    1 N2
CONECT      H29    1 N2
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 C4
CONECT      H34    1 N1
CONECT      H35    1 N1
CONECT      H37    1 C24
CONECT      H38    1 O13
CONECT      H39    1 C3
CONECT      H40    1 C2
CONECT      H41    1 C25
CONECT      H42    1 N9
CONECT      H43    1 N9
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C27
CONECT      H48    1 O14
CONECT      H49    1 C1
CONECT      H50    1 C
CONECT      H51    1 C
CONECT      H52    1 N
CONECT      H53    1 N
END   
HET    51H            103
HETSYN     51H (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diami
HETSYN   2 51H no-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyt
HETSYN   3 51H etrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5
HETSYN   4 51H -hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R
HETSYN   5 51H ,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetra
HETSYN   6 51H hydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-pref
HETSYN   7 51H erred name)
HETNAM     51H adenylyl-2"-tobramycin
FORMUL      51H    C28 H49 N10 O15 P1

RESIDUE   51J     33
CONECT      O14    1 S13
CONECT      S13    4 O14  O15  N16  C11
CONECT      O15    1 S13
CONECT      N16    3 S13  C19  H16
CONECT      C19    4 N16  C20 H191 H192
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C29
CONECT      C29    4 C21 H291 H292 H293
CONECT      C11    3 S13  C10  C12
CONECT      C10    3 C11  C9   C17
CONECT      C9     3 C10  C8   H9
CONECT      C17    3 C10  O17  O18
CONECT      O17    2 C17  H17
CONECT      O18    1 C17
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C12  C8   S1
CONECT      C8     3 C9   C7   H8
CONECT      S1     4 C7   O6   O5   N7
CONECT      O6     1 S1
CONECT      O5     1 S1
CONECT      N7     3 S1   H7A  H7B
CONECT      H16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H17    1 O17
CONECT      H7A    1 N7
CONECT      H7B    1 N7
END   
HET    51J             33
HETNAM     51J 2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID
FORMUL      51J    C11 H12 N2 O6 S2

RESIDUE   51K     35
CONECT      F26    1 C23
CONECT      C23    4 F26  F24  F25  C17
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      C17    3 C23  C16  C18
CONECT      C16    3 C17  C15  H1
CONECT      C18    3 C17  C13  H2
CONECT      C13    3 C18  C14  C10
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C16  C14  C19
CONECT      C19    4 C15  F22  F20  F21
CONECT      F22    1 C19
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      C10    3 C13  N9   N11
CONECT      N9     2 C10  N8
CONECT      N8     3 N9   C12  C7
CONECT      C12    3 N8   N11  H4
CONECT      N11    2 C10  C12
CONECT      C7     4 N8   C6   H5   H6
CONECT      C6     4 C7   C5   H7   H8
CONECT      C5     3 C6   N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   H9
CONECT      O1     2 C5   C2
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H3     1 C14
CONECT      H4     1 C12
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C2
END   
HET    51K             35
HETSYN     51K KPT-251
HETNAM     51K 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triaz
HETNAM   2 51K ol-1-yl}ethyl)-1,3,4-oxadiazole
FORMUL      51K    C14 H9 F6 N5 O1

RESIDUE   51M     60
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   N11
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C5   H6
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C12  C14  C16  H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  N11  H12  H13
CONECT      C16    3 C13  O17  O18
CONECT      O17    2 C16  H14
CONECT      C21    3 C24  S20  C28
CONECT      C24    3 C21  C25  C29
CONECT      C27    3 C31  C26  C28
CONECT      C30    4 C25  H15  H16  H17
CONECT      C31    4 C27  H18  H19  H20
CONECT      C32    4 C28  H21  H22  H23
CONECT      C4     3 C1   C6   N19
CONECT      C5     3 C3   C10  C6
CONECT      C6     3 C7   C4   C5
CONECT      N11    3 C3   C12  C15
CONECT      O18    1 C16
CONECT      N19    3 C4   S20  H24
CONECT      S20    4 C21  N19  O22  O23
CONECT      O22    1 S20
CONECT      O23    1 S20
CONECT      C25    3 C24  C30  C26
CONECT      C26    3 C27  C25  H25
CONECT      C28    3 C21  C27  C32
CONECT      C29    4 C24  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O17
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 N19
CONECT      H25    1 C26
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
END   
HET    51M             60
HETNAM     51M (3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}n
HETNAM   2 51M aphthalen-1-yl)pyrrolidine-3-carboxylic acid
FORMUL      51M    C25 H28 N2 O4 S1

RESIDUE   51N     35
CONECT      C1     4 O4   C2   O1   H1
CONECT      O4     2 C1   C4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C1   C3   O2   H2
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P09
CONECT      O08    2 P09  H7
CONECT      P09    4 O1   O08  O10  O11
CONECT      O10    2 P09  H8
CONECT      O11    1 P09
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O5     2 C5   P20
CONECT      O15    2 P17  H11
CONECT      O16    2 P17  P20
CONECT      P17    4 O15  O16  O18  O19
CONECT      O18    2 P17  H12
CONECT      O19    1 P17
CONECT      P20    4 O5   O16  O21  O22
CONECT      O21    1 P20
CONECT      O22    2 P20  H13
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      H7     1 O08
xxCONECT      H8     1 O10
CONECT      HO3    1 O3
CONECT      HO2    1 O2
xxCONECT      H11    1 O15
xxCONECT      H12    1 O18
xxCONECT      H13    1 O22
END   
HET    51N             35
HETSYN     51N 1'-ALPHA-PHOSPHORIBOSYL-5'-PYROPHOSPHORIC ACID; 5-O-[(R
HETSYN   2 51N )-hydroxy(phosphonooxy)phosphoryl]-1-O-phosphono-alpha-
HETSYN   3 51N D-ribose; 5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-1-O
HETSYN   4 51N -phosphono-D-ribose; 5-O-[(R)-hydroxy(phosphonooxy)phos
HETSYN   5 51N phoryl]-1-O-phosphono-ribose
HETNAM     51N 5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-1-O-phosphono
HETNAM   2 51N -alpha-D-ribofuranose
FORMUL      51N    C5 H13 O14 P3

RESIDUE   51O     55
CONECT      O4     1 C15
CONECT      C15    3 O4   N7   N8
CONECT      N7     3 C15  C17  C16
CONECT      C17    4 N7   H1   H2   H3
CONECT      C16    3 N7   O3   C13
CONECT      O3     1 C16
CONECT      C13    3 C16  N5   C14
CONECT      N5     3 C13  C11  C10
CONECT      C11    4 N5   H4   H5   H6
CONECT      N8     3 C15  C18  C14
CONECT      C18    4 N8   H7   H8   H9
CONECT      C14    3 C13  N8   N6
CONECT      N6     3 C14  C12  C10
CONECT      C12    4 N6   H10  H11  H12
CONECT      C10    3 N5   N6   AU
CONECT      AU     2 C10  C1
CONECT      C1     3 AU   N2   N1
CONECT      N2     3 C1   C5   C3
CONECT      C5     3 N2   C4   C6
CONECT      C3     4 N2   H13  H14  H15
CONECT      N1     3 C1   C2   C4
CONECT      C2     4 N1   H16  H17  H18
CONECT      C4     3 C5   N1   N4
CONECT      N4     3 C4   C8   C7
CONECT      C8     4 N4   H19  H20  H21
CONECT      C7     3 N4   O2   N3
CONECT      O2     1 C7
CONECT      N3     3 C7   C9   C6
CONECT      C9     4 N3   H22  H23  H24
CONECT      C6     3 C5   N3   O1
CONECT      O1     1 C6
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
END   
HET    51O             55
HETNAM     51O Au(caffein-2-ylidene)2
FORMUL      51O    C18 H24 Au1 N8 O4 3+

RESIDUE   51P     38
CONECT      C'1    3 C'2  C'6  C11
CONECT      C'2    3 C'1  C'3  O13
CONECT      C'3    3 C'2  C'4  H'3
CONECT      C'4    3 C'3  C'5  H'4
CONECT      C'5    3 C'4  C'6  H'5
CONECT      C'6    3 C'1  C'5  H'6
CONECT      N1'    2 C2'  C8'
CONECT      C10    4 C11  H10 H10A H10B
CONECT      C11    3 C'1  C10  C9'
CONECT      C13    4 O13  H13 H13A H13B
CONECT      O13    2 C'2  C13
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C5'    3 C4'  C6'  C8'
CONECT      C6'    3 C5'  C7'  C9'
CONECT      C7'    3 C6'  O8'  H7'
CONECT      C8'    3 N1'  C5'  O8'
CONECT      O8'    2 C7'  C8'
CONECT      C9'    3 C11  C6'  H9'
CONECT      H'3    1 C'3
CONECT      H'4    1 C'4
CONECT      H'5    1 C'5
CONECT      H'6    1 C'6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H7'    1 C7'
CONECT      H9'    1 C9'
END   
HET    51P             38
HETNAM     51P 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py
HETNAM   2 51P rimidine-2,4-diamine
FORMUL      51P    C16 H16 N4 O2

RESIDUE   51Q     21
CONECT      O2     2 C4   H1
CONECT      C4     3 O2   O3   C3
CONECT      O3     1 C4
CONECT      C3     4 C4   C5   S    H2
CONECT      C5     4 C3   H3   H4   H5
CONECT      S      2 C3   C
CONECT      C      3 S    C2   N
CONECT      C2     3 C    O1   N2
CONECT      O1     1 C2
CONECT      N2     3 C2   C1   H6
CONECT      C1     3 N2   O    N1
CONECT      O      2 C1   H8
CONECT      N1     2 C1   N
CONECT      N      2 C    N1
CONECT      H1     1 O2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N2
CONECT      H8     1 O
END   
HET    51Q             21
HETSYN     51Q TyC5-03
HETNAM     51Q (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl
HETNAM   2 51Q )sulfanyl]propanoic acid
FORMUL      51Q    C6 H7 N3 O4 S1

RESIDUE   51R     17
CONECT      CG     3 CD1  CD2  H1
CONECT      CD1    3 CG   CE1  H2
CONECT      CE1    3 CD1  CZ   H3
CONECT      CD2    3 CG   CE2  CM
CONECT      CE2    3 CD2  CZ   H4
CONECT      CZ     3 CE1  CE2  NH2
CONECT      NH2    3 CZ   H5   H6
CONECT      CM     4 CD2  F3   F1   F2
CONECT      F3     1 CM
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      H1     1 CG
CONECT      H2     1 CD1
CONECT      H3     1 CE1
CONECT      H4     1 CE2
CONECT      H5     1 NH2
CONECT      H6     1 NH2
END   
HET    51R             17
HETNAM     51R 3-(trifluoromethyl)aniline
FORMUL      51R    C7 H6 F3 N1

RESIDUE   51S     20
CONECT      CG     3 CD1  CD2  CN
CONECT      CD1    3 CG   CE1  H1
CONECT      CE1    3 CD1  CZ   H2
CONECT      CD2    3 CG   CE2  H3
CONECT      CE2    3 CD2  CZ   CM
CONECT      CZ     3 CE1  CE2  NH2
CONECT      CM     4 CE2  H4   H5   H6
CONECT      CN     4 CG   H7   H8   H9
CONECT      NH2    3 CZ   H10  H11
CONECT      H1     1 CD1
CONECT      H2     1 CE1
CONECT      H3     1 CD2
CONECT      H4     1 CM
CONECT      H5     1 CM
CONECT      H6     1 CM
CONECT      H7     1 CN
CONECT      H8     1 CN
CONECT      H9     1 CN
CONECT      H10    1 NH2
CONECT      H11    1 NH2
END   
HET    51S             20
HETNAM     51S 2,4-dimethylaniline
FORMUL      51S    C8 H11 N1

RESIDUE   51T     24
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  F2
CONECT      CD2    3 CG   CE2  F6
CONECT      CE1    3 CD1  CZ   F3
CONECT      CE2    3 CD2  CZ   H8
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H9
CONECT      F2     1 CD1
CONECT      F3     1 CE1
CONECT      F6     1 CD2
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CE2
CONECT      H9     1 OH
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    51T             24
HETNAM     51T 2,3,6-trifluoro-L-tyrosine
FORMUL      51T    C9 H8 F3 N1 O3

RESIDUE   51U     54
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      C1     4 C2   C17  H1   H1A
CONECT      C17    3 C1   C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C23    3 C17  C22  H23
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C19  C22  H20
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     3 C7   O2   N3
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N2   C5   H4   H4A
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    51U             54
HETNAM     51U D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
FORMUL      51U    C22 H27 N3 O2

RESIDUE   51V     17
CONECT      CG     3 CD1  CD2  H1
CONECT      CD1    3 CG   CE1  H2
CONECT      CE1    3 CD1  CZ   CM
CONECT      CD2    3 CG   CE2  H3
CONECT      CE2    3 CD2  CZ   H4
CONECT      CZ     3 CE1  CE2  NH2
CONECT      CM     4 CE1  H5   H6   H7
CONECT      NH2    3 CZ   H8   H9
CONECT      H1     1 CG
CONECT      H2     1 CD1
CONECT      H3     1 CD2
CONECT      H4     1 CE2
CONECT      H5     1 CM
CONECT      H6     1 CM
CONECT      H7     1 CM
CONECT      H8     1 NH2
CONECT      H9     1 NH2
END   
HET    51V             17
HETSYN     51V o-Toluidine
HETNAM     51V 2-methylaniline
FORMUL      51V    C7 H9 N1

RESIDUE   51W     51
CONECT      N12    3 C13  C11 H121
CONECT      C13    3 N12  C26  C14
CONECT      C15    3 C24  C14  N16
CONECT      C17    3 N16  N18  O23
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N18 H222 H221
CONECT      C24    3 C15  C25 H241
CONECT      C26    3 C13  C25 H261
CONECT      N01    3 C02 H012 H011
CONECT      C02    4 N01  C03 H022 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  N05 H042 H041
CONECT      N05    3 C04  C06 H051
CONECT      C06    3 N05  C07  N27
CONECT      C07    3 C06  I08  C09
CONECT      I08    1 C07
CONECT      C09    3 C07  N10 H091
CONECT      N10    2 C09  C11
CONECT      C11    3 N12  N10  N27
CONECT      C14    3 C13  C15 H141
CONECT      N16    3 C15  C17 H161
CONECT      N18    3 C17  C22  C19
CONECT      C19    4 C20  N18 H191 H192
CONECT      O23    1 C17
CONECT      C25    3 C24  C26 H251
CONECT      N27    2 C06  C11
CONECT     H121    1 N12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H012    1 N01
CONECT     H011    1 N01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 N05
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H161    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
END   
HET    51W             51
HETNAM     51W N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}am
HETNAM   2 51W ino)phenyl]pyrrolidine-1-carboxamide
FORMUL      51W    C18 H24 I1 N7 O1

RESIDUE   51X     22
CONECT      C3     3 C4   O    OXT
CONECT      C4     4 C3   N1   H4   H5
CONECT      C5     3 C6   N1   O2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  N1   O1
CONECT      O      1 C3
CONECT      N1     3 C4   C5   C12
CONECT      O1     1 C12
CONECT      O2     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      OXT    2 C3   HXT
CONECT      HXT    1 OXT
END   
HET    51X             22
HETNAM     51X (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
FORMUL      51X    C10 H7 N1 O4

RESIDUE   51Y     35
CONECT      C7     3 C6   C1   H1
CONECT      C6     3 C7   C4   N8
CONECT      C1     3 C7   C2   H2
CONECT      C5     4 C4   H3   H4   H5
CONECT      C4     3 C6   C5   C3
CONECT      C3     3 C4   C2   CL1
CONECT      C2     3 C1   C3   C17
CONECT      N8     3 C6   C9   H6
CONECT      C9     4 N8   C10  C15  H7
CONECT      C10    4 C9   O11  C12  C13
CONECT      O11    2 C10  H8
CONECT      C12    4 C10  H9   H10  H11
CONECT      C13    4 C10  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C9   C14  H16  H17
CONECT      CL1    1 C3
CONECT      C17    2 C2   N18
CONECT      N18    1 C17
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N8
CONECT      H7     1 C9
CONECT      H8     1 O11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
END   
HET    51Y             35
HETNAM     51Y 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amin
HETNAM   2 51Y o}-3-methylbenzonitrile
FORMUL      51Y    C14 H17 Cl1 N2 O1

RESIDUE   520     41
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N1   C6
CONECT      N1     3 C1   H3   H4
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   O1   C16
CONECT      O1     1 C7
CONECT      C16    3 C7   C17  C15
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C15    3 C16  C14  H9
CONECT      C14    3 C15  C19  H10
CONECT      C19    3 C18  C14  C10
CONECT      C10    3 C19  C9   C11
CONECT      C9     3 C10  C8   H11
CONECT      C8     3 C9   C13  H12
CONECT      C13    3 C8   C12  S2
CONECT      O3     1 S2
CONECT      O2     1 S2
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      S2     4 C13  O3   O2   N2
CONECT      N2     3 S2   H15  H16
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 N2
CONECT      H16    1 N2
END   
HET    520             41
HETNAM     520 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
FORMUL      520    C19 H16 N2 O3 S1

RESIDUE   521     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S1
CONECT      N1     3 C9   C11  S2
CONECT      N2     3 C12  S2   HN2
CONECT      C9     3 N1   C8   C10
CONECT      C8     3 C7   C9   CL1
CONECT      C10    3 C9   S1   H10
CONECT      S1     2 C7   C10
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    3 N2   C11  O1
CONECT      O1     1 C12
CONECT      S2     4 N1   N2   O2   O3
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      CL1    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    521             29
HETNAM     521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-
HETNAM   2 521 ONE 1,1-DIOXIDE
FORMUL      521    C12 H9 Cl1 N2 O3 S2

RESIDUE   522     79
CONECT      O1A    1 CGA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    2 CGA  H1
CONECT      CBA    4 CGA  CAA  H2   H3
CONECT      CAA    4 CBA  C2A  H4   H5
CONECT      C2A    3 CAA  C1A  C3A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  H6
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H7   H8   H9
CONECT      C4A    3 C3A  CHB  NA
CONECT      CHB    3 C4A  C1B  H10
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H11  H12  H13
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    4 C3B  O2   CBB  H14
CONECT      O2     2 CAB  O1
CONECT      O1     2 O2   H15
CONECT      CBB    4 CAB  H16  H17  H18
CONECT      NA     3 C1A  C4A  FE
CONECT      FE     4 NA   ND   NB   NC
CONECT      ND     3 FE   C4D  C1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      NB     3 C1B  FE   C4B
CONECT      C4B    3 C3B  NB   CHC
CONECT      CHC    3 C4B  C1C  H19
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  H20  H21  H22
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    3 C3C  CBC  H23
CONECT      CBC    3 CAC  H24  H25
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  H26
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  H27  H28  H29
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD  H30  H31
CONECT      CBD    4 CAD  CGD  H32  H33
CONECT      CGD    3 CBD  O2D  O1D
CONECT      O2D    1 CGD
CONECT      O1D    2 CGD  H34
CONECT      H1     1 O2A
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CHA
CONECT      H7     1 CMA
CONECT      H8     1 CMA
CONECT      H9     1 CMA
CONECT      H10    1 CHB
CONECT      H11    1 CMB
CONECT      H12    1 CMB
CONECT      H13    1 CMB
CONECT      H14    1 CAB
CONECT      H15    1 O1
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CHC
CONECT      H20    1 CMC
CONECT      H21    1 CMC
CONECT      H22    1 CMC
CONECT      H23    1 CAC
CONECT      H24    1 CBC
CONECT      H25    1 CBC
CONECT      H26    1 CHD
CONECT      H27    1 CMD
CONECT      H28    1 CMD
CONECT      H29    1 CMD
CONECT      H30    1 CAD
CONECT      H31    1 CAD
CONECT      H32    1 CBD
CONECT      H33    1 CBD
CONECT      H34    1 O1D
END   
HET    522             79
HETNAM     522 Peroxidized Heme
FORMUL      522    C34 H34 Fe1 N4 O6

RESIDUE   523     48
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
END   
HET    523             48
HETSYN     523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
HETNAM     523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHAT
HETNAM   2 523 E)
FORMUL      523    C10 H19 N3 O13 P3 1+

RESIDUE   524     62
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   N6   C43
CONECT      C1     3 C2   N6   N9
CONECT      C3     3 C2   C4   H3
CONECT      N6     3 C5   C1   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C1   C8
CONECT      C14    4 C15  C18  C46  H14
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    3 C15  N17  O20
CONECT      N17    3 C16  C31  C34
CONECT      C18    3 C14  O21  N22
CONECT      N19    3 C15 H191 H192
CONECT      O20    1 C16
CONECT      O21    1 C18
CONECT      N22    3 C18  C23  C27
CONECT      C23    4 N22 H231 H232 H233
CONECT      C27    4 N22 H271 H272 H273
CONECT      C31    4 N17  C32 H311 H312
CONECT      C32    4 C31  C33  F41  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 N17  C33 H341 H342
CONECT      F41    1 C32
CONECT      C43    4 C5   C44  C48  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C14  C45  C47  H46
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C43  C47 H481 H482
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H15    1 C15
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H46    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H43    1 C43
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    524             62
HETSYN     524 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[
HETSYN   2 524 (3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1
HETSYN   3 524 ,2,4]TRIA ZOLO[1,5-A]PYRIDIN-1-IUM
HETNAM     524 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DI
HETNAM   2 524 METHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5
HETNAM   3 524 -YLCYCLOH EXYL)BUTANAMIDE
FORMUL      524    C22 H31 F1 N6 O2

RESIDUE   525     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F33
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   S11
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   C8   H4   H5
CONECT      C8     4 C7   C9   C29  H6
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   S11  C12
CONECT      S11    4 C5   N10  O27  O28
CONECT      C12    4 N10  C13  H9   H10
CONECT      C13    4 C12  C14  O15  H11
CONECT      C14    4 C13  C16  N17  H12
CONECT      O15    2 C13  H13
CONECT      C16    4 C14  C21  H14  H15
CONECT      N17    3 C14  C18  H16
CONECT      C18    3 N17  O19  O20
CONECT      O19    2 C18  C34
CONECT      O20    1 C18
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C21  C25  H21
CONECT      O27    1 S11
CONECT      O28    1 S11
CONECT      C29    4 C8   C30  C31  C32
CONECT      C30    4 C29  H22  H23  H24
CONECT      C31    4 C29  H25  H26  H27
CONECT      C32    4 C29  H28  H29  H30
CONECT      F33    1 C2
CONECT      C34    4 O19  C35  C36  H31
CONECT      C35    4 C34  O37  H32  H33
CONECT      C36    4 C34  C38  H34  H35
CONECT      O37    2 C35  C38
CONECT      C38    4 C36  O37  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 O15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N17
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C38
CONECT      H37    1 C38
END   
HET    525             75
HETNAM     525 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl
HETNAM   2 525 -7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(
HETNAM   3 525 3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
FORMUL      525    C28 H37 F1 N2 O6 S1

RESIDUE   526     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F33
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   S11
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   C8   H4   H5
CONECT      C8     4 C7   C9   C29  H6
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   S11  C12
CONECT      S11    4 C5   N10  O27  O28
CONECT      C12    4 N10  C13  H9   H10
CONECT      C13    4 C12  C14  O15  H11
CONECT      C14    4 C13  C16  N17  H12
CONECT      O15    2 C13  H13
CONECT      C16    4 C14  C21  H14  H15
CONECT      N17    3 C14  C18  H16
CONECT      C18    3 N17  O19  O20
CONECT      O19    2 C18  C34
CONECT      O20    1 C18
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C21  C25  H21
CONECT      O27    1 S11
CONECT      O28    1 S11
CONECT      C29    4 C8   C30  C31  C32
CONECT      C30    4 C29  H22  H23  H24
CONECT      C31    4 C29  H25  H26  H27
CONECT      C32    4 C29  H28  H29  H30
CONECT      F33    1 C2
CONECT      C34    4 O19  C35  C36  H31
CONECT      C35    4 C34  O37  H32  H33
CONECT      C36    4 C34  C38  H34  H35
CONECT      O37    2 C35  C38
CONECT      C38    4 C36  O37  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 O15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N17
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C38
CONECT      H37    1 C38
END   
HET    526             75
HETNAM     526 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl
HETNAM   2 526 -7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(
HETNAM   3 526 3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
FORMUL      526    C28 H37 F1 N2 O6 S1

RESIDUE   527     62
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    1 C22
CONECT      O26    2 C22 HO26
CONECT      N29    3 C11  C30 HN29
CONECT      C30    4 N29  C31  C35  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  S46
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C30  C34 H351 H352
CONECT      S46    4 N33  O47  O48  C49
CONECT      O47    1 S46
CONECT      O48    1 S46
CONECT      C49    4 S46  C50 H491 H492
CONECT      C50    3 C49  C53  C57
CONECT      C53    3 C50  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C50  C56  H57
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO26    1 O26
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    527             62
HETNAM     527 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4
HETNAM   2 527 -BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      527    C25 H25 Br1 N2 O7 S2

RESIDUE   528     66
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C36  H39
CONECT      C36    3 C37  C39  C35
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  S32 H331 H332
CONECT      S32    4 C33  O32  O33  N31
CONECT      O32    1 S32
CONECT      O33    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    528             66
HETNAM     528 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-ME
HETNAM   2 528 THYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHOR
HETNAM   3 528 YL}PROPANOIC ACID
FORMUL      528    C23 H33 N2 O6 P1 S1

RESIDUE   529     44
CONECT      N1     3 C2   C5   C21
CONECT      C2     4 N1   C3   H2   H21
CONECT      C3     4 C2   N4   H3   H31
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N1   N4   O24
CONECT      N6     2 N7   C10
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   C9   N14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N6   C9   C11
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      N14    2 C8   C15
CONECT      C15    3 N14  C16  O17
CONECT      C16    4 C15  C18  C25  H16
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    1 C5
CONECT      C25    4 C16 H251 H252 H253
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 N4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    529             44
HETNAM     529 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(
HETNAM   2 529 2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE
FORMUL      529    C18 H19 N5 O2

RESIDUE   52A     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   NG2 HB21 HB22
CONECT      CG1    4 CB1  NG2  CD   HG1
CONECT      NG2    3 CB2  CG1 HNG2
CONECT      CD     3 CG1  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG1
CONECT     HNG2    1 NG2
CONECT     HOE2    1 OE2
END   
HET    52A             22
HETSYN     52A 2R,4R-APDC
HETNAM     52A (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
FORMUL      52A    C6 H10 N2 O4

RESIDUE   52B     24
CONECT      C1     3 C3   C4   H1
CONECT      F1     1 C14
CONECT      CL1    1 C4
CONECT      C2     3 CL2  C5   C6
CONECT      F2     1 C14
CONECT      CL2    1 C2
CONECT      C3     3 C1   C6   C7
CONECT      F3     1 C14
CONECT      C4     3 C1   CL1  C5
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C2   C3   O11
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   O11  C14  H9
CONECT      C10    3 C8   O12  O13
CONECT      O11    2 C6   C9
CONECT      O12    2 C10  H51
CONECT      O13    1 C10
CONECT      C14    4 F1   F2   F3   C9
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H51    1 O12
END   
HET    52B             24
HETNAM     52B (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-car
HETNAM   2 52B boxylic acid
FORMUL      52B    C11 H5 Cl2 F3 O3

RESIDUE   52C     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   N8   N11
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   N10
CONECT      N10    2 N9   N11
CONECT      N11    3 C7   N10  H11
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H11    1 N11
END   
HET    52C             17
HETNAM     52C 5-(2-CHLOROPHENYL)-1H-TETRAZOLE
FORMUL      52C    C7 H5 Cl1 N4

RESIDUE   52D     42
CONECT      O8     1 C7
CONECT      C7     3 O8   C9   C6
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O15
CONECT      C2     3 C1   C3   H2
CONECT      O15    2 C3   C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 C16  N23  H17 H17A
CONECT      N23    3 C17  C19  C22
CONECT      C19    4 N23  C20  H19 H19A
CONECT      C22    4 N23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    52D             42
HETNAM     52D pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanon
HETNAM   2 52D e
FORMUL      52D    C18 H20 N2 O2

RESIDUE   52E     61
CONECT      N1     3 C11  C12  H1
CONECT      C6     3 C5   C10  CL1
CONECT      N3     3 C19  C20  H2
CONECT      C5     3 C6   C7   F35
CONECT      C15    4 C16  C14  H3   H4
CONECT      C16    4 C15  C17  O31  H5
CONECT      C17    4 C16  O30  H6   H7
CONECT      O30    2 C17  H8
CONECT      O31    2 C16  H9
CONECT      N2     3 C12  C13  C14
CONECT      N4     2 C20  C24
CONECT      C7     3 C5   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C6   C9   C11
CONECT      C11    4 N1   C10  H13  H14
CONECT      C12    3 N1   N2   O29
CONECT      C13    4 N2   H15  H16  H17
CONECT      C14    4 C15  N2   C18  H18
CONECT      C18    4 C14  O32  H19  H20
CONECT      C19    3 N3   O32  O33
CONECT      C20    3 N3   N4   C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 N4   C23  H22
CONECT      C25    3 C22  C26  H23
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C23  C27  H26
CONECT      O29    1 C12
CONECT      O32    2 C18  C19
CONECT      O33    1 C19
CONECT      CL1    1 C6
CONECT      F35    1 C5
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 O30
CONECT      H9     1 O31
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
END   
HET    52E             61
HETNAM     52E 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3
HETNAM   2 52E ,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pe
HETNAM   3 52E ntitol
FORMUL      52E    C24 H26 Cl1 F1 N4 O5

RESIDUE   52F     26
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  N14
CONECT      C15    3 C06  N14  O16
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H3   H4
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    3 C15  C05  N07
CONECT      N07    2 C06  C08
CONECT      C08    3 C13  N07  C09
CONECT      C09    3 C10  C08  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      N14    3 C13  C15  H10
CONECT      O16    1 C15
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N14
END   
HET    52F             26
HETNAM     52F 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
FORMUL      52F    C11 H10 N2 O3

RESIDUE   52G    182
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   NA
CONECT      C2     4 C1   C3   NB   H1
CONECT      C3     4 C2   NC   H2   H3
CONECT      C4     3 O4   C5   ND
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   NC   H6
CONECT      C7     3 C6   NG   NE
CONECT      C8     3 C9   NF   NE
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   C12  NG
CONECT      O12    1 C12
CONECT      NQ     3 C70  H7   H8
CONECT      C70    3 NQ   O70  O68
CONECT      O70    1 C70
CONECT      O68    2 C70  C68
CONECT      C68    4 O68  C69  C67  H9
CONECT      C69    4 C68  O69  C64  H10
CONECT      O69    2 C69  H11
CONECT      C67    4 C68  O67  C65  H12
CONECT      O67    2 C67  H13
CONECT      C65    4 C67  C66  O64  H14
CONECT      C66    4 C65  O66  H15  H16
CONECT      O66    2 C66  H17
CONECT      O64    2 C65  C64
CONECT      C64    4 C69  O64  O56  H18
CONECT      O56    2 C64  C57
CONECT      C57    4 O56  C58  C63  H19
CONECT      C58    4 C57  O58  C59  H20
CONECT      O58    2 C58  H21
CONECT      C59    4 C58  O59  C60  H22
CONECT      O59    2 C59  H23
CONECT      C60    4 C59  C61  O62  H24
CONECT      C61    4 C60  H25  H26  H27
CONECT      O62    2 C60  C63
CONECT      C63    4 C57  O62  OH1  H28
CONECT      OH1    2 C63  C14
CONECT      C14    4 OH1  C27  C13  H29
CONECT      C27    3 C14  NJ   C28
CONECT      NJ     2 C27  C29
CONECT      C29    3 NJ   NI   H31
CONECT      NI     3 C29  C28  H32
CONECT      C28    3 C27  NI   H33
CONECT      C13    4 C14  NH   C30  H34
CONECT      NH     3 C13  C12  H35
CONECT      C12    3 C10  O12  NH
CONECT      NG     2 C7   C10
CONECT      CA     4 C9   H36  H37  H38
CONECT      NF     3 C8   H39  H40
CONECT      NE     2 C7   C8
CONECT      ND     3 C4   H41  H42
CONECT      NC     3 C3   C6   H43
CONECT      NB     3 C2   H45  H46
CONECT      NA     3 C1   H48  H49
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      NK     3 C30  C31  H50
CONECT      C31    4 NK   CB   C33  H51
CONECT      CB     4 C31  C96  H52  H53
CONECT      C96    4 CB   O97  H54  H55
CONECT      O97    2 C96  H56
CONECT      C33    4 C31  OH2  C34  H57
CONECT      OH2    2 C33  H58
CONECT      C34    4 C33  CC   C36  H59
CONECT      CC     4 C34  H60  H61  H62
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      NL     3 C36  C37  H63
CONECT      C37    4 NL   C38  C40  H64
CONECT      C38    4 C37  CD   C98  OH3
CONECT      CD     4 C38  H65  H66  H67
CONECT      C98    4 C38  H68  H69  H70
CONECT      OH3    2 C38  H71
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      NM     3 C40  C41  H72
CONECT      C41    4 NM   C42  H73  H74
CONECT      C42    4 C41  C43  H75  H76
CONECT      C43    3 C42  NN   S43
CONECT      NN     2 C43  C45
CONECT      S43    2 C43  C44
CONECT      C44    4 S43  C45  H80  H81
CONECT      C45    4 NN   C44  C46  H82
CONECT      C46    3 C45  NO   S46
CONECT      NO     2 C46  C48
CONECT      S46    2 C46  C47
CONECT      C47    3 S46  C48  H86
CONECT      C48    3 NO   C47  C49
CONECT      C49    3 C48  O49  NP
CONECT      O49    1 C49
CONECT      NP     3 C49  C50  H88
CONECT      C50    4 NP   C51  H89  H90
CONECT      C51    4 C50  C52  H91  H92
CONECT      C52    3 C51  N99  N53
CONECT      N99    2 C52  H93
CONECT      N53    3 C52  H94  H95
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 NQ
CONECT      H8     1 NQ
CONECT      H9     1 C68
CONECT      H10    1 C69
CONECT      H11    1 O69
CONECT      H12    1 C67
CONECT      H13    1 O67
CONECT      H14    1 C65
CONECT      H15    1 C66
CONECT      H16    1 C66
CONECT      H17    1 O66
CONECT      H18    1 C64
CONECT      H19    1 C57
CONECT      H20    1 C58
CONECT      H21    1 O58
CONECT      H22    1 C59
CONECT      H23    1 O59
CONECT      H24    1 C60
CONECT      H25    1 C61
CONECT      H26    1 C61
CONECT      H27    1 C61
CONECT      H28    1 C63
CONECT      H29    1 C14
CONECT      H31    1 C29
CONECT      H32    1 NI
CONECT      H33    1 C28
CONECT      H34    1 C13
CONECT      H35    1 NH
CONECT      H36    1 CA
CONECT      H37    1 CA
CONECT      H38    1 CA
CONECT      H39    1 NF
CONECT      H40    1 NF
CONECT      H41    1 ND
CONECT      H42    1 ND
CONECT      H43    1 NC
CONECT      H45    1 NB
CONECT      H46    1 NB
CONECT      H48    1 NA
CONECT      H49    1 NA
CONECT      H50    1 NK
CONECT      H51    1 C31
CONECT      H52    1 CB
CONECT      H53    1 CB
CONECT      H54    1 C96
CONECT      H55    1 C96
CONECT      H56    1 O97
CONECT      H57    1 C33
CONECT      H58    1 OH2
CONECT      H59    1 C34
CONECT      H60    1 CC
CONECT      H61    1 CC
CONECT      H62    1 CC
CONECT      H63    1 NL
CONECT      H64    1 C37
CONECT      H65    1 CD
CONECT      H66    1 CD
CONECT      H67    1 CD
CONECT      H68    1 C98
CONECT      H69    1 C98
CONECT      H70    1 C98
CONECT      H71    1 OH3
CONECT      H72    1 NM
CONECT      H73    1 C41
CONECT      H74    1 C41
CONECT      H75    1 C42
CONECT      H76    1 C42
CONECT      H80    1 C44
CONECT      H81    1 C44
CONECT      H82    1 C45
CONECT      H86    1 C47
CONECT      H88    1 NP
CONECT      H89    1 C50
CONECT      H90    1 C50
CONECT      H91    1 C51
CONECT      H92    1 C51
CONECT      H93    1 N99
CONECT      H94    1 N53
CONECT      H95    1 N53
END   
HET    52G            182
HETSYN     52G (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({
HETSYN   2 52G 6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropy
HETSYN   3 52G l]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)a
HETSYN   4 52G mino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-a
HETSYN   5 52G mino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3
HETSYN   6 52G -thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobut
HETSYN   7 52G an-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]a
HETSYN   8 52G mino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydro
HETSYN   9 52G xy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-
HETSYN  10 52G 6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (no
HETSYN  11 52G n-preferred name)
HETNAM     52G Zorbamycin
FORMUL      52G    C55 H85 N19 O21 S2

RESIDUE   52H     55
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBB  HAA HAAA HAAB
CONECT      CBB    4 CAA  CAB  CAC  CAX
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      CAC    4 CBB  HAC HACA HACB
CONECT      CAX    4 CBB  OAH  CAT  HAX
CONECT      OAH    2 CAX HOAH
CONECT      CAT    3 CAX  OAE  NAQ
CONECT      OAE    1 CAT
CONECT      NAQ    3 CAT  SBE HNAQ
CONECT      SBE    4 NAQ  OAF  OAG  O5'
CONECT      OAF    1 SBE
CONECT      OAG    1 SBE
CONECT      O5'    2 SBE  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAX    1 CAX
CONECT     HOAH    1 OAH
CONECT     HNAQ    1 NAQ
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    52H             55
HETSYN     52H 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine
HETNAM     52H 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}ad
HETNAM   2 52H enosine
FORMUL      52H    C16 H24 N6 O8 S1

RESIDUE   52I     69
CONECT      C10    3 C07  O11  C13
CONECT      C12    4 O11  H1   H2   H3
CONECT      N01    3 C02  H4   H5
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C10  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H9   H10  H11
CONECT      O11    2 C10  C12
CONECT      C13    3 C10  C31  C14
CONECT      C31    3 C05  C13  H12
CONECT      C32    3 C03  N33  H13
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H14  H15
CONECT      N36    2 C02  C34
CONECT      C14    3 C13  C15  H16
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C25    3 C19  C26  C24
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C28  C24  H23
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 N17  C24  C21  H24
CONECT      C21    4 C20  C22  H25  H26
CONECT      C15    3 C14  C16  H27
CONECT      C22    4 C21  C23  C37  H28
CONECT      C23    4 C22  H29  H30  H31
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 N35
CONECT      H15    1 N35
CONECT      H16    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C15
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    52I             69
HETSYN     52I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 52I thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en
HETSYN   3 52I -1-one
HETNAM     52I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 52I hoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-
HETNAM   3 52I yl]prop-2 -en-1-one
FORMUL      52I    C28 H32 N6 O3

RESIDUE   52J     69
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H3   H4
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H6   H7   H8
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H9   H10  H11
CONECT      C13    3 C10  C31  C14
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H12
CONECT      C32    3 C03  N33  H13
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H14  H15
CONECT      N36    2 C02  C34
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 O30  C15  N17
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  C23  C37  H24
CONECT      C23    4 C22  H25  H26  H27
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C24  C28  H31
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 N35
CONECT      H15    1 N35
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    52J             69
HETSYN     52J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 52J thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en
HETSYN   3 52J -1-one
HETNAM     52J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 52J hoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-
HETNAM   3 52J yl]prop-2-en-1-one
FORMUL      52J    C28 H32 N6 O3

RESIDUE   52K     41
CONECT      C1     4 C2   O3   H1   H2
CONECT      C2     4 C1   C8   C9   N4
CONECT      C5     4 C6   O3   H3   H4
CONECT      C6     3 C5   N4   N7
CONECT      C8     4 C2   H5   H6   H7
CONECT      C11    3 C13  C9   H8
CONECT      C12    3 N15  C10  C14
CONECT      C16    3 C18  O17  N15
CONECT      C18    3 C16  N19  C20
CONECT      C21    3 C23  N19  H9
CONECT      C23    3 C21  CL   C22
CONECT      CL     1 C23
CONECT      N19    2 C18  C21
CONECT      C22    3 C23  C20  H10
CONECT      C20    3 C18  C22  H11
CONECT      O17    1 C16
CONECT      N15    3 C12  C16  H12
CONECT      C10    3 C12  C9   H13
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C11  C14  H15
CONECT      C9     3 C2   C11  C10
CONECT      N4     2 C2   C6
CONECT      N7     3 C6   H16  H17
CONECT      O3     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C20
CONECT      H12    1 N15
CONECT      H13    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 N7
CONECT      H17    1 N7
END   
HET    52K             41
HETNAM     52K N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3
HETNAM   2 52K -yl]phenyl}-5-chloropyridine-2-carboxamide
FORMUL      52K    C17 H17 Cl1 N4 O2

RESIDUE   52L     33
CONECT      N1     2 C1   O27
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C17    3 O30  O29  C1
CONECT      O30    2 C17  H5
CONECT      O29    1 C17
CONECT      C1     3 N1   C17  C2
CONECT      O27    2 N1   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C4   C2   O3   H9
CONECT      O3     2 C3   H10
CONECT      O4     2 C4   H11
CONECT      O5     2 C5   H12
CONECT      O6     2 C6   P
CONECT      P      4 O6   O2P  O3P  O1P
CONECT      O2P    2 P    H13
CONECT      O3P    2 P    H14
CONECT      O1P    1 P
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 O30
CONECT      H6     1 O27
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 O3
CONECT      H11    1 O4
CONECT      H12    1 O5
xxCONECT      H13    1 O2P
xxCONECT      H14    1 O3P
END   
HET    52L             33
HETSYN     52L (2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phos
HETSYN   2 52L phonooxy)heptanoic acid
HETNAM     52L DAHP Oxime
FORMUL      52L    C7 H14 N1 O10 P1

RESIDUE   52M     42
CONECT      S1     2 C21  H1
CONECT      C21    3 S1   N1   O6
CONECT      N1     3 C21  C17  H2
CONECT      C17    3 N1   C18  C16
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C18  C20  C14
CONECT      C20    3 C19  O4   O5
CONECT      O4     2 C20  H4
CONECT      O5     1 C20
CONECT      C16    3 C17  C15  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C19  C15  C10
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   O2   C5
CONECT      O2     2 C4   C3
CONECT      C5     3 C4   C6   H7
CONECT      C8     3 C9   C7   H9
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C5   C7   O3
CONECT      O3     1 C6
CONECT      C11    3 C10  C3   C12
CONECT      C3     3 O2   C11  C2
CONECT      C2     3 C3   C1   H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C2   C13  O1
CONECT      O1     2 C1   H14
CONECT      O6     1 C21
CONECT      H1     1 S1
CONECT      H2     1 N1
CONECT      H3     1 C18
CONECT      H4     1 O4
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C5
CONECT      H9     1 C8
CONECT      H10    1 C7
CONECT      H11    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O1
END   
HET    52M             42
HETNAM     52M 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbony
HETNAM   2 52M l)amino]benzoic acid
FORMUL      52M    C21 H13 N1 O6 S1

RESIDUE   52N     96
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O31  O32  O33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C8   O13  H7   H7A
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H9   H9A
CONECT      C10    3 C11  O15  O16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    1 P1
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    2 P1  HO12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      O13    2 P1   C7
CONECT      C14    4 C13  C15  H14 H14A
CONECT      O14    2 C8   C18
CONECT      C15    4 C14  C16  H15 H15A
CONECT      O15    2 C9   C10
CONECT      C16    4 C15  C17  H16 H16A
CONECT      O16    1 C10
CONECT      C17    4 C16  H17 H17A H17B
CONECT      O17    1 C18
CONECT      C18    3 O14  O17  C19
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      O31    2 P3  HO31
CONECT      O32    2 P3  HO32
CONECT      O33    1 P3
CONECT      O41    2 P4  HO41
CONECT      O42    1 P4
CONECT      O43    2 P4  HO43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
xxCONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
xxCONECT     HO31    1 O31
xxCONECT     HO32    1 O32
xxCONECT     HO41    1 O41
xxCONECT     HO43    1 O43
END   
HET    52N             96
HETNAM     52N 1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosp
HETNAM   2 52N hate
FORMUL      52N    C25 H49 O19 P3

RESIDUE   52O     98
CONECT      O3     2 C2   H1
CONECT      C4     4 N1   C2   O1   H2
CONECT      C5     4 O4   C3   H3   H4
CONECT      O4     2 C5   P2
CONECT      C6     3 N1   C8   N3
CONECT      N1     3 C4   C6   C7
CONECT      C7     3 N1   N2   H5
CONECT      C8     3 C6   N2   C12
CONECT      N2     2 C7   C8
CONECT      C9     4 C10  C11  C13  C14
CONECT      O5     2 P1   H6
CONECT      C10    4 C9   O11  C16  H7
CONECT      O6     1 P1
CONECT      C11    4 C9   O8   H8   H9
CONECT      C12    3 C8   N4   N5
CONECT      N3     2 C6   C15
CONECT      C13    4 C9   H10  H11  H12
CONECT      O7     2 P2   P3
CONECT      C14    4 C9   H13  H14  H15
CONECT      O8     2 C11  P3
CONECT      C15    3 N3   N4   H16
CONECT      N4     2 C12  C15
CONECT      O9     2 P1   H17
CONECT      P1     4 O5   O6   O9   O2
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   C3   H18
CONECT      C2     4 O3   C4   C1   H19
CONECT      N5     3 C12  H20  H21
CONECT      O1     2 C4   C3
CONECT      C3     4 C5   C1   O1   H22
CONECT      P2     4 O4   O7   O12  O10
CONECT      O12    1 P2
CONECT      O10    2 P2   H23
CONECT      P3     4 O7   O8   O14  O13
CONECT      O14    2 P3   H24
CONECT      O13    1 P3
CONECT      O11    2 C10  H25
CONECT      C16    3 C10  O15  N6
CONECT      O15    1 C16
CONECT      N6     3 C16  C17  H26
CONECT      C17    4 N6   C18  H27  H28
CONECT      C18    4 C17  C19  H29  H30
CONECT      C19    3 C18  O16  N7
CONECT      O16    1 C19
CONECT      N7     3 C19  C20  H31
CONECT      C20    4 N7   C21  H32  H33
CONECT      C21    4 C20  S1   H34  H35
CONECT      S1     2 C21  C22
CONECT      C22    3 S1   O17  C23
CONECT      O17    1 C22
CONECT      C23    4 C22  C24  C25  C26
CONECT      C24    4 C23  H36  H37  H38
CONECT      C25    4 C23  H39  H40  H41
CONECT      C26    4 C23  H42  H43  H44
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
xxCONECT      H6     1 O5
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
xxCONECT      H17    1 O9
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 N5
CONECT      H21    1 N5
CONECT      H22    1 C3
xxCONECT      H23    1 O10
xxCONECT      H24    1 O14
CONECT      H25    1 O11
CONECT      H26    1 N6
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 N7
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C21
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 C26
CONECT      H43    1 C26
CONECT      H44    1 C26
END   
HET    52O             98
HETNAM     52O pivalyl-coenzyme A
FORMUL      52O    C26 H44 N7 O17 P3 S1

RESIDUE   52P     37
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C28
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   C26
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   N25
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N24
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12 CL14  C15
CONECT     CL14    1 C13
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17 CL19
CONECT     CL19    1 C18
CONECT      C20    3 C11  O21  N22
CONECT      O21    1 C20
CONECT      N22    2 C20  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    3 C10  C23  N25
CONECT      N25    2 C7   N24
CONECT      C26    3 C5   F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C2   C26  H28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H28    1 C28
END   
HET    52P             37
HETNAM     52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]
HETNAM   2 52P -6H-pyrimido[1,6-b]pyridazin-6-one
FORMUL      52P    C19 H9 Cl2 F2 N3 O1 S1

RESIDUE   52Q     31
CONECT      C7     4 C6   C8   C9   H1
CONECT      C6     4 C7   C3   C8   H2
CONECT      C1     3 N11  N13  H3
CONECT      C5     4 C9   C10  H4   H5
CONECT      C4     3 C10  O16  O18
CONECT      C3     3 C6   O15  O17
CONECT      C2     3 N12  N13  S19
CONECT      C8     4 C7   C6   C10  H6
CONECT      C9     4 C7   C5   S19  H7
CONECT      C10    4 C5   C4   C8   N14
CONECT      N11    3 C1   N12  H8
CONECT      N12    2 C2   N11
CONECT      N13    2 C1   C2
CONECT      N14    3 C10  H9   H10
CONECT      O15    2 C3   H12
CONECT      O16    2 C4   H13
CONECT      O17    1 C3
CONECT      O18    1 C4
CONECT      S19    2 C2   C9
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 N11
CONECT      H9     1 N14
CONECT      H10    1 N14
CONECT      H12    1 O15
CONECT      H13    1 O16
END   
HET    52Q             31
HETNAM     52Q (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfan
HETNAM   2 52Q yl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
FORMUL      52Q    C10 H12 N4 O4 S1

RESIDUE   52R     48
CONECT      C1     3 C2   N    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N2   N1
CONECT      N6     2 C9   N5
CONECT      C7     3 N7   N3   N4
CONECT      C8     3 N4   N5   C5
CONECT      C9     3 N6   N4   H3
CONECT      C10    4 C11  N7   H4   H5
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  F
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  O
CONECT      C16    3 C11  C15  C17
CONECT      F      1 C12
CONECT      O      2 C15  C18
CONECT      C18    4 O    C17  H8   H18
CONECT      C17    4 C16  C18  H9   H19
CONECT      N7     3 C7   C10  H10
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   C5   H11
CONECT      N4     3 C7   C8   C9
CONECT      N5     2 N6   C8
CONECT      C5     3 C8   C6   N2
CONECT      N2     3 C3   C5   C4
CONECT      C4     4 N2   H12  H13  H14
CONECT      N1     2 C3   N
CONECT      N      3 C1   N1   C
CONECT      C      4 N    H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 N7
CONECT      H11    1 C6
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C18
CONECT      H19    1 C17
END   
HET    52R             48
HETNAM     52R N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-
HETNAM   2 52R N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3
HETNAM   3 52R -c]pyrimidine-5,8-diamine
FORMUL      52R    C19 H19 F1 N8 O1

RESIDUE   52T     53
CONECT      C8     4 C5   N1   H1   H2
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   H4
CONECT      C2     3 C7   C3   O4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C5   C3   H6
CONECT      O4     2 C2   C1
CONECT      C1     4 O4   H7   H8   H9
CONECT      N1     3 C8   C11  N2
CONECT      C11    3 N1   C12  C10
CONECT      C12    3 C11  N3   C13
CONECT      N3     2 C12  N2
CONECT      N2     2 N1   N3
CONECT      C13    4 C12  C14  O2   H10
CONECT      C10    4 C11  C15  O1   C9
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C10  C14  H13  H14
CONECT      O1     2 C10  H15
CONECT      C9     4 C10  H16  H17  H18
CONECT      O2     2 C13  C16
CONECT      C16    3 O2   O3   N4
CONECT      O3     1 C16
CONECT      N4     3 C16  C17  H19
CONECT      C17    4 N4   C19  C18  H20
CONECT      C19    4 C17  H21  H22  H23
CONECT      C18    4 C17  H24  H25  H26
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 O1
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N4
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
END   
HET    52T             53
HETNAM     52T (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-
HETNAM   2 52T tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
FORMUL      52T    C19 H26 N4 O4

RESIDUE   52U     80
CONECT      C7     3 C6   C2   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   C4   S8
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C17    4 C19  O18  C16  H5
CONECT      C19    4 C17  N20  C32  H6
CONECT      C31    4 C30  C27  C24  H7
CONECT      C30    4 C31  C29  H8   H9
CONECT      C29    4 C30  O28  H10  H11
CONECT      O28    2 C29  C27
CONECT      C27    4 C31  O28  O01  H12
CONECT      O01    2 C27  C02
CONECT      C02    4 O01  C01  H13  H14
CONECT      C01    4 C02  C24  H15  H16
CONECT      C24    4 C31  C01  O23  H17
CONECT      O23    2 C24  C21
CONECT      C21    3 O23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C19  C21  H18
CONECT      C32    4 C19  C07  H19  H20
CONECT      C07    3 C32  C06  C08
CONECT      C06    3 C07  C05  H21
CONECT      C05    3 C06  C09  H22
CONECT      C09    3 C05  C03  H23
CONECT      C03    3 C09  C08  H24
CONECT      C08    3 C07  C03  H25
CONECT      O18    2 C17  H26
CONECT      C16    4 C17  N11  H27  H28
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H29  H30
CONECT      C13    4 C12  C15  C14  H31
CONECT      C15    4 C13  H32  H33  H34
CONECT      C14    4 C13  H35  H36  H37
CONECT      S8     4 C5   N11  O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C2     3 C7   C3   O03
CONECT      O03    2 C2   C04
CONECT      C04    4 O03  H38  H39  H40
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C31
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C27
CONECT      H13    1 C02
CONECT      H14    1 C02
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C24
CONECT      H18    1 N20
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C06
CONECT      H22    1 C05
CONECT      H23    1 C09
CONECT      H24    1 C03
CONECT      H25    1 C08
CONECT      H26    1 O18
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C12
CONECT      H30    1 C12
CONECT      H31    1 C13
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H37    1 C14
CONECT      H38    1 C04
CONECT      H39    1 C04
CONECT      H40    1 C04
END   
HET    52U             80
HETSYN     52U GRL-0476
HETNAM     52U (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R
HETNAM   2 52U )-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylprop
HETNAM   3 52U yl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      52U    C29 H40 N2 O8 S1

RESIDUE   52V     55
CONECT      C1     3 C6   N2   N9
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C3     3 N4   N7   N2
CONECT      C6     3 C1   C10  C5
CONECT      C12    4 C13  C14  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C25  C19
CONECT      C26    4 C20  H26 H26A H26B
CONECT      C20    3 C26  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C18  C20  C24
CONECT      C19    3 C14  C18  H19
CONECT      O17    2 C2   C16
CONECT      C11    2 C12  C10
CONECT      C10    2 C6   C11
CONECT      C5     3 C6   C8   N4
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C3   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C1   C3
CONECT      N9     3 C1   HN9 HN9A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    52V             55
HETNAM     52V 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-
HETNAM   2 52V yn-1-yl]-6-methylpyrimidine-2,4-diamine
FORMUL      52V    C24 H26 N4 O1

RESIDUE   52W     81
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H1   H2
CONECT      C13    4 C12  C14  C15  H3
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    4 C13  H7   H8   H9
CONECT      C31    4 C1   C27  C24  H10
CONECT      C32    4 C19  C07  H11  H12
CONECT      C1     4 C31  O1   C29  H13
CONECT      O1     2 C1   H14
CONECT      C29    4 C1   O28  H15  H16
CONECT      O28    2 C29  C27
CONECT      C27    4 C31  O28  O01  H17
CONECT      O01    2 C27  C02
CONECT      C02    4 O01  C01  H18  H19
CONECT      C01    4 C02  C24  H20  H21
CONECT      C24    4 C31  C01  O23  H22
CONECT      O23    2 C24  C21
CONECT      C21    3 O23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19  H23
CONECT      C19    4 C32  N20  C17  H24
CONECT      C07    3 C32  C06  C08
CONECT      C06    3 C07  C05  H25
CONECT      C05    3 C06  C09  H26
CONECT      C09    3 C05  C03  H27
CONECT      C03    3 C09  C08  H28
CONECT      C08    3 C07  C03  H29
CONECT      C17    4 C19  O18  C16  H30
CONECT      O18    2 C17  H31
CONECT      C16    4 N11  C17  H32  H33
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H34
CONECT      C3     3 C4   C2   H35
CONECT      C2     3 C3   O03  C7
CONECT      O03    2 C2   C04
CONECT      C04    4 O03  H36  H37  H38
CONECT      C7     3 C2   C6   H39
CONECT      C6     3 C5   C7   H40
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C1
CONECT      H14    1 O1
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C27
CONECT      H18    1 C02
CONECT      H19    1 C02
CONECT      H20    1 C01
CONECT      H21    1 C01
CONECT      H22    1 C24
CONECT      H23    1 N20
CONECT      H24    1 C19
CONECT      H25    1 C06
CONECT      H26    1 C05
CONECT      H27    1 C09
CONECT      H28    1 C03
CONECT      H29    1 C08
CONECT      H30    1 C17
CONECT      H31    1 O18
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C4
CONECT      H35    1 C3
CONECT      H36    1 C04
CONECT      H37    1 C04
CONECT      H38    1 C04
CONECT      H39    1 C7
CONECT      H40    1 C6
END   
HET    52W             81
HETSYN     52W GRL-015
HETNAM     52W (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-
HETNAM   2 52W 4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](
HETNAM   3 52W 2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      52W    C29 H40 N2 O9 S1

RESIDUE   52X     37
CONECT      C1     3 N1   C2   C6
CONECT      I1     1 C8
CONECT      N1     3 C1   C8   HN1
CONECT      O1     1 C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C12  C14  HN2
CONECT      O2     2 C18  C33
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C4   C18  HN3
CONECT      O3     1 C18
CONECT      C4     3 C3   N3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 I1   N1   C7
CONECT      C11    4 C7   C12  H11 H11A
CONECT      C12    4 N2   C11  H12 H12A
CONECT      C14    3 O1   N2   C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C18    3 O2   N3   O3
CONECT      C33    4 O2   H33 H33A H33B
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      HN1    1 N1
END   
HET    52X             37
HETNAM     52X methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}c
HETNAM   2 52X arbamate
FORMUL      52X    C14 H16 I1 N3 O3

RESIDUE   52Y     43
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  F20
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      N14    3 C11  C15  C18
CONECT      C15    3 N14  C16  O19
CONECT      C16    4 C15  S17  H11  H12
CONECT      S17    2 C16  C18
CONECT      C18    3 N14  S17  C21
CONECT      O19    1 C15
CONECT      F20    1 C10
CONECT      C21    3 C18  C22  C23
CONECT      C22    3 C21  O25  O26
CONECT      C23    2 C21  N24
CONECT      N24    1 C23
CONECT      O25    2 C22  C27
CONECT      O26    1 C22
CONECT      C27    4 O25  H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
END   
HET    52Y             43
HETNAM     52Y methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-
HETNAM   2 52Y 4-oxo-1,3-thiazolidin-2-ylidene]acetate
FORMUL      52Y    C20 H15 F1 N2 O4 S1

RESIDUE   52Z     85
CONECT      CAM    3 CAK  CAO  H1
CONECT      CAZ    4 CBA  NAU  H2   H3
CONECT      OAS    1 SAQ
CONECT      CAN    3 CAL  CBM  CAP
CONECT      CAY    4 CAW  H4   H5   H6
CONECT      CAL    3 CAN  CAJ  H7
CONECT      CAK    3 CAM  CAI  SAQ
CONECT      CAW    4 CAY  CAV  CAX  H8
CONECT      CBA    4 CAZ  CBC  OBB  H9
CONECT      CAV    4 CAW  NAU  H10  H11
CONECT      CAJ    3 CAL  CAR  H12
CONECT      CAH    4 OAG  H13  H14  H15
CONECT      CAI    3 CAK  CAF  H16
CONECT      OAB    2 CAC  CBI
CONECT      CBC    4 CBA  NBD  CBM  H17
CONECT      CAX    4 CAW  H18  H19  H20
CONECT      CAF    3 CAI  CAD  H21
CONECT      CAD    3 CAF  OAG  CAO
CONECT      CAC    4 OAB  CAA  H22  H23
CONECT      CAE    3 CAR  CAP  H24
CONECT      CBL    4 CBN  CBI  CBH  H25
CONECT      CBN    4 CBL  OBO  CBK  H26
CONECT      OBO    2 CBN  H27
CONECT      CBK    4 CBN  OBJ  H28  H29
CONECT      OBJ    2 CBK  CBI
CONECT      CBI    4 OAB  CBL  OBJ  H30
CONECT      CAA    4 CAC  CBH  H31  H32
CONECT      CBH    4 CBL  CAA  OBG  H33
CONECT      OBG    2 CBH  CBE
CONECT      CBE    3 OBG  OBF  NBD
CONECT      OBF    1 CBE
CONECT      NBD    3 CBC  CBE  H34
CONECT      CBM    4 CAN  CBC  H35  H36
CONECT      CAR    3 CAJ  CAE  OBP
CONECT      OBP    2 CAR  CBQ
CONECT      CBQ    4 OBP  H37  H38  H39
CONECT      CAP    3 CAN  CAE  H40
CONECT      OBB    2 CBA  H41
CONECT      NAU    3 CAZ  CAV  SAQ
CONECT      SAQ    4 OAS  CAK  NAU  OAT
CONECT      OAT    1 SAQ
CONECT      OAG    2 CAH  CAD
CONECT      CAO    3 CAM  CAD  H42
CONECT      H1     1 CAM
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAY
CONECT      H7     1 CAL
CONECT      H8     1 CAW
CONECT      H9     1 CBA
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CBC
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 CAX
CONECT      H21    1 CAF
CONECT      H22    1 CAC
CONECT      H23    1 CAC
CONECT      H24    1 CAE
CONECT      H25    1 CBL
CONECT      H26    1 CBN
CONECT      H27    1 OBO
CONECT      H28    1 CBK
CONECT      H29    1 CBK
CONECT      H30    1 CBI
CONECT      H31    1 CAA
CONECT      H32    1 CAA
CONECT      H33    1 CBH
CONECT      H34    1 NBD
CONECT      H35    1 CBM
CONECT      H36    1 CBM
CONECT      H37    1 CBQ
CONECT      H38    1 CBQ
CONECT      H39    1 CBQ
CONECT      H40    1 CAP
CONECT      H41    1 OBB
CONECT      H42    1 CAO
END   
HET    52Z             85
HETSYN     52Z GRL-085
HETNAM     52Z (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-
HETNAM   2 52Z 4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-meth
HETNAM   3 52Z oxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]car
HETNAM   4 52Z bamate
FORMUL      52Z    C30 H42 N2 O10 S1

RESIDUE   530     40
CONECT      F25    1 C21
CONECT      C21    3 F25  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C12  H19
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  F24  C12
CONECT      F24    1 C23
CONECT      C12    3 C19  C23  O11
CONECT      O11    2 C12  C3
CONECT      C3     3 O11  N2   N4
CONECT      N2     2 C3   C1
CONECT      N4     2 C3   C6
CONECT      C6     3 N4   N7   C5
CONECT      N7     3 C6   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 N8   C5   N10
CONECT      C5     3 C6   C9   C1
CONECT      C1     3 N2   C5   H1
CONECT      N10    3 C9   C13 HN10
CONECT      C13    4 N10  C18  C14  H13
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C17    4 C18  O16  H17 H17A
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14  H15 H15A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    530             40
HETNAM     530 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H
HETNAM   2 530 -pyrazolo[3,4-d]pyrimidin-3-amine
FORMUL      530    C16 H15 F2 N5 O2

RESIDUE   531     35
CONECT      C1     4 C2   N8   H12  H11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C2   C6   H71
CONECT      N8     3 C1   C9   C13
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   C11  C14 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 N8   C12 H132 H131
CONECT      C14    3 C10  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14 H161 H163 H162
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H163    1 C16
CONECT     H162    1 C16
END   
HET    531             35
HETNAM     531 1-[(3S)-1-benzylpiperidin-3-yl]ethanone
FORMUL      531    C14 H19 N1 O1

RESIDUE   532     41
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      S1     2 C18  C19
CONECT      C2     3 N1   O1   C3
CONECT      N2     2 C3   C4
CONECT      C3     4 C2   N2   C5   C16
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      N4     2 C14  C15
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N4   C13  H14
CONECT      C15    3 N4   C11  H15
CONECT      C16    3 C3   C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S1   C17  H18
CONECT      C19    3 S1   C16  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    532             41
HETSYN     532 WAY-253284
HETNAM     532 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thi
HETNAM   2 532 ophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      532    C19 H16 N4 O1 S1

RESIDUE   533     46
CONECT      F23    1 C19
CONECT      C19    3 F23  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  F22  C16
CONECT      F22    1 C21
CONECT      C16    3 C17  C21  O15
CONECT      O15    2 C16  C12
CONECT      C12    3 O15  C11  C13
CONECT      C11    3 C12  O14  N10
CONECT      O14    1 C11
CONECT      N10    3 C11  C24  C9
CONECT      C24    4 N10  H24 H24A H24B
CONECT      C9     3 N10  N5   C8
CONECT      N5     2 C9   C4
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C6
CONECT      C6     3 C8   N7   H6
CONECT      N7     2 C6   C4
CONECT      C4     3 N5   N7   N1
CONECT      N1     3 C4   C2   HN1
CONECT      C2     4 N1   C26  C3   H2
CONECT      C26    4 C2   H26 H26A H26B
CONECT      C3     4 C2   N25  H3   H3A
CONECT      N25    3 C3   N30  N27
CONECT      N30    2 N25  C29
CONECT      C29    3 N30  N28  H29
CONECT      N28    2 C29  N27
CONECT      N27    2 N25  N28
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H29    1 C29
END   
HET    533             46
HETNAM     533 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2
HETNAM   2 533 H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H
HETNAM   3 533 )-one
FORMUL      533    C18 H16 F2 N8 O2

RESIDUE   534     66
CONECT      C26    4 C25 H261 H262 H263
CONECT      C25    4 C26  C27  C12  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C12    3 C25  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C5   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C5   H10
CONECT      C5     3 C14  C10  C3
CONECT      C3     3 C5   N1   C4
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   H2
CONECT      C1     3 C2   N2   H1
CONECT      N2     2 C1   C4
CONECT      C4     3 C3   N2   N3
CONECT      N3     3 C4   C9   C6
CONECT      C9     4 N3   C8  H91C H92C
CONECT      C8     4 C9   N4  H81C H82C
CONECT      C6     4 N3   C7  H61C H62C
CONECT      C7     4 C6   N4  H71C H72C
CONECT      N4     3 C8   C7   S1
CONECT      S1     4 N4   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  C21
CONECT      C21    3 C19  C22  C24
CONECT      C22    3 C21  N5   H22
CONECT      N5     2 C22  C23
CONECT      C23    3 N5   N7   N6
CONECT      N7     3 C23 H71N H72N
CONECT      N6     2 C23  C24
CONECT      C24    3 C21  N6   H24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H71N    1 N7
CONECT     H72N    1 N7
END   
HET    534             66
HETNAM     534 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piper
HETNAM   2 534 azin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
FORMUL      534    C27 H29 N7 O2 S1

RESIDUE   535     24
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   N3   S8
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N3   C7   C9
CONECT      C7     3 C6   S8   C10
CONECT      S8     2 C2   C7
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C10    3 C7   O11  O14
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O14    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    535             24
HETSYN     535 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
HETNAM     535 ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2
HETNAM   2 535 -carboxylate
FORMUL      535    C9 H10 N2 O2 S1

RESIDUE   536     32
CONECT      C1     4 N2   C11  H1   H11
CONECT      N2     3 C1   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     4 C4   C6   H5   H51
CONECT      C6     4 C5   C7   H6   H61
CONECT      C7     4 N2   C6   H7   H71
CONECT      C8     3 C4   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  HN10 HN11
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H51    1 C5
CONECT      H6     1 C6
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      H71    1 C7
CONECT     HN10    1 N10
CONECT     HN11    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    536             32
HETNAM     536 1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
FORMUL      536    C13 H16 N2 O1

RESIDUE   537     25
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C11    3 C12  C16  C21
CONECT      C12    3 C11  C13  N24
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C20
CONECT      C20    3 C4   C16  O22
CONECT      C21    3 C3   C11  N23
CONECT      O22    1 C20
CONECT      N23    2 C21  N24
CONECT      N24    3 C12  N23  H24
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H24    1 N24
END   
HET    537             25
HETNAM     537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
FORMUL      537    C14 H8 N2 O1

RESIDUE   538     71
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   C34  H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C33
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  C32
CONECT      N11    3 C10  C12  C28
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 HO27
CONECT      C28    3 N11  C29  C30
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    3 C28  C31  C32
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    3 C10  C30  C33
CONECT      C33    3 C7   C32  H33
CONECT      C34    3 C3   C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    538             71
HETNAM     538 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H
HETNAM   2 538 -indol-1-yl)methyl]biphenyl-2-carboxylic acid
FORMUL      538    C34 H32 N2 O3

RESIDUE   539     40
CONECT      C5     3 C6   C3   H1
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C6   C8   C24
CONECT      C8     3 C7   C9   N15
CONECT      C10    3 C11  C9   H2
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  H3
CONECT      C17    3 C6   N16  N18
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C24    3 C7   C2   H10
CONECT      C14    3 C13  C9   H11
CONECT      C11    3 C10  N12  H12
CONECT      C9     3 C8   C10  C14
CONECT      C2     3 C24  C3   CL1
CONECT      C3     3 C5   C2   CL4
CONECT      C23    4 C22  C19  H13  H14
CONECT      C19    4 C20  C23  N18  H15
CONECT      N15    2 C8   N16
CONECT      N16    2 C17  N15
CONECT      N18    3 C17  C19  H16
CONECT      CL1    1 C2
CONECT      CL4    1 C3
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C14
CONECT      H12    1 C11
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C19
CONECT      H16    1 N18
END   
HET    539             40
HETNAM     539 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1
HETNAM   2 539 -amine
FORMUL      539    C18 H16 Cl2 N4

RESIDUE   53A     48
CONECT      N1     3 N3   C6   C1
CONECT      N3     3 N1   N4   HN3
CONECT      C4     3 C5   S1   N2
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   C12
CONECT      O2     1 C9
CONECT      N4     3 N3   C3   HN4
CONECT      O3     1 C10
CONECT      C10    3 O3   C13  C7
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C7     4 C10  C9   S1   H7
CONECT      C9     3 O2   C7   O5
CONECT      O5     2 C9   C15
CONECT      C15    4 O5   C19  H15 H15A
CONECT      C19    4 C15  H19 H19A H19B
CONECT      S1     2 C4   C7
CONECT      N2     2 C4   C1
CONECT      C11    3 C5   C16  H11
CONECT      C16    3 C11  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C6   C17  H12
CONECT      C3     3 N4   C1   C8
CONECT      C1     3 N1   N2   C3
CONECT      C8     3 C3   O1   O4
CONECT      O1     1 C8
CONECT      O4     2 C8   C14
CONECT      C14    4 O4   C18  H14 H14A
CONECT      C18    4 C14  H18 H18A H18B
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    53A             48
HETNAM     53A ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}
HETNAM   2 53A -1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxy
HETNAM   3 53A late
FORMUL      53A    C18 H20 N4 O5 S1

RESIDUE   53B     15
CONECT      C01    3 C02  C09 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  O05  O06
CONECT      O05    1 C04
CONECT      O06    2 C04  H1
CONECT      N07    2 C03  C08
CONECT      C08    3 N07  C09  O10
CONECT      C09    3 C01  C08 H091
CONECT      O10    2 C08 H101
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT      H1     1 O06
CONECT     H091    1 C09
CONECT     H101    1 O10
END   
HET    53B             15
HETNAM     53B 6-hydroxypyridine-2-carboxylic acid
FORMUL      53B    C6 H5 N1 O3

RESIDUE   53C     18
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  O10
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  O09
CONECT      C08    3 C03  C07  H7
CONECT      O09    2 C07  H8
CONECT      O10    1 C02
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 O09
END   
HET    53C             18
HETNAM     53C 1-(3-hydroxyphenyl)ethanone
FORMUL      53C    C8 H8 O2

RESIDUE   53D     66
CONECT      C5     3 C4   C22  C6
CONECT      C2     3 C7   C3   N1
CONECT      C7     3 C2   C8   H7
CONECT      N14    3 C8   C19  C15
CONECT      C13    4 C12  C11 H132 H131
CONECT      C8     3 C7   N14  C9
CONECT      C4     3 C5   C3   O4
CONECT      C3     3 C2   C4   C10
CONECT      C21    4 C20 H211 H213 H212
CONECT      C20    4 C21  N17 H202 H201
CONECT      C18    4 N17  C19 H181 H182
CONECT      N17    3 C20  C18  C16
CONECT      C16    4 N17  C15 H161 H162
CONECT      C19    4 N14  C18 H192 H191
CONECT      C15    4 N14  C16 H152 H151
CONECT      C12    4 C13  C11 H121 H122
CONECT      C28    4 N27 H282 H281 H283
CONECT      C29    4 N27 H291 H293 H292
CONECT      N27    3 C28  C29  C26
CONECT      C26    4 N27  C25 H261 H262
CONECT      C25    4 C26  C24 H252 H251
CONECT      C24    4 C25  N23 H242 H241
CONECT      O22    1 C22
CONECT      N23    3 C24  C22  H23
CONECT      C11    4 C13  C12  N1   H11
CONECT      C22    3 C5   O22  N23
CONECT      O4     1 C4
CONECT      F9     1 C9
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C11  C6
CONECT      C10    3 C3   C9   H10
CONECT      C9     3 C8   F9   C10
CONECT      H7     1 C7
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT      H23    1 N23
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H10    1 C10
END   
HET    53D             66
HETNAM     53D 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpip
HETNAM   2 53D erazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-ca
HETNAM   3 53D rboxamide
FORMUL      53D    C24 H34 F1 N5 O2

RESIDUE   53E     21
CONECT      C01    4 C02  O10  H1   H2
CONECT      C02    4 C01  O03  H3   H4
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C09
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C04  C08  O10
CONECT      O10    2 C01  C09
CONECT      C11    3 C05  O12  O13
CONECT      O12    2 C11  H8
CONECT      O13    1 C11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 O12
END   
HET    53E             21
HETNAM     53E 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      53E    C9 H8 O4

RESIDUE   53F     83
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   C3   C7
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H4
CONECT      C12    4 C13  N11  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C1     4 O1   H14  H15  H16
CONECT      C3     3 C2   C4   H17
CONECT      O1     2 C1   C09
CONECT      C7     3 C2   C6   H18
CONECT      O10    1 S8
CONECT      S8     4 C5   O10  O9   N11
CONECT      O9     1 S8
CONECT      N11    3 C12  S8   C16
CONECT      C16    4 N11  C17  H19  H20
CONECT      C17    4 C16  O18  C19  H21
CONECT      O18    2 C17  H22
CONECT      C19    4 C17  C32  N20  H23
CONECT      C32    4 C19  C07  H24  H25
CONECT      C07    3 C32  C08  C06
CONECT      C08    3 C07  C03  H26
CONECT      C06    3 C07  C05  H27
CONECT      C05    3 C06  C09  H28
CONECT      C09    3 O1   C05  C03
CONECT      O41    2 C41  H29
CONECT      C03    3 C08  C09  H30
CONECT      N20    3 C19  C21  H31
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C01  C31  H32
CONECT      C01    4 C24  C02  H33  H34
CONECT      C31    4 C24  C41  C27  H35
CONECT      C41    4 O41  C31  C29  H36
CONECT      C29    4 C41  O28  H37  H38
CONECT      O28    2 C29  C27
CONECT      C27    4 C31  O28  O01  H39
CONECT      O01    2 C27  C02
CONECT      C02    4 C01  O01  H40  H41
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H18    1 C7
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 O18
CONECT      H23    1 C19
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C08
CONECT      H27    1 C06
CONECT      H28    1 C05
CONECT      H29    1 O41
CONECT      H30    1 C03
CONECT      H31    1 N20
CONECT      H32    1 C24
CONECT      H33    1 C01
CONECT      H34    1 C01
CONECT      H35    1 C31
CONECT      H36    1 C41
CONECT      H37    1 C29
CONECT      H38    1 C29
CONECT      H39    1 C27
CONECT      H40    1 C02
CONECT      H41    1 C02
END   
HET    53F             83
HETNAM     53F (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-
HETNAM   2 53F 4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylprop
HETNAM   3 53F yl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carba
HETNAM   4 53F mate
FORMUL      53F    C29 H41 N3 O9 S1

RESIDUE   53G     26
CONECT      N1     2 C7   C9
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   C3   H3
CONECT      C10    3 C9   N2   H4
CONECT      O      1 C2
CONECT      C2     3 O    N    C3
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H5   H6   H7
CONECT      C      4 N    H8   H9   H10
CONECT      C3     3 C4   C8   C2
CONECT      C9     3 N1   C10  H11
CONECT      N2     2 C6   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C9
END   
HET    53G             26
HETNAM     53G N,N-dimethylquinoxaline-6-carboxamide
FORMUL      53G    C11 H11 N3 O1

RESIDUE   53H     56
CONECT      C1     3 C3   N2   O1
CONECT      C2     3 N1   N3   H2
CONECT      C3     4 C1   C7   N4   H3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C7     4 C3   C9   C10  C11
CONECT      N1     2 C2   C6
CONECT      N2     3 C1   S1   HN2
CONECT      O1     1 C1
CONECT      C8     3 N9   N7   H8
CONECT      O2     2 C22  HO2
CONECT      N3     2 C2   C4
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    4 C7   H11 H11A H11B
CONECT      N4     3 C3   HN4 HN4A
CONECT      S1     4 N2   O1A  O2A  O5
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      O5     2 S1   C25
CONECT      C25    4 O5   C24  H25 H25A
CONECT      C24    4 C25  C23  O4   H24
CONECT      C23    4 C24  O3   C22  H23
CONECT      O3     2 C23  HO3
CONECT      C22    4 O2   C23  C21  H22
CONECT      C21    4 C22  O4   N9   H21
CONECT      O4     2 C24  C21
CONECT      N9     3 C4   C8   C21
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   HN6 HN6A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      HO3    1 O3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    53H             56
HETSYN     53H 5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine
HETNAM     53H 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine
FORMUL      53H    C16 H25 N7 O7 S1

RESIDUE   53I     67
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H1
CONECT      C25    3 C19  C26  C24
CONECT      C26    3 C25  C27  H2
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C24  H5
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 N17  C24  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H8   H9   H10
CONECT      C37    4 C22  H11  H12  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H16  H17  H18
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H19  H20  H21
CONECT      C06    3 C07  C05  H22
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H23  H24
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H25
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H26  H27
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H28  H29
CONECT      C31    3 C13  C05  H30
CONECT      H1     1 C19
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C37
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C06
CONECT      H23    1 C04
CONECT      H24    1 C04
CONECT      H25    1 C32
CONECT      H26    1 N35
CONECT      H27    1 N35
CONECT      H28    1 N01
CONECT      H29    1 N01
CONECT      H30    1 C31
END   
HET    53I             67
HETSYN     53I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 53I thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(
HETSYN   3 53I 1H)-yl)pr op-2-en-1-one
HETNAM     53I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 53I hoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazi
HETNAM   3 53I n-2(1H)-y l]prop-2-en-1-one
FORMUL      53I    C28 H30 N6 O3

RESIDUE   53J     67
CONECT      C10    3 C13  C07  O11
CONECT      C12    4 O11  H1   H2   H3
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  N17  O30
CONECT      C19    3 N18  C25  H6
CONECT      N01    3 C02  H8   H9
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H10  H11
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C10  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H13  H14  H15
CONECT      O11    2 C10  C12
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 C19  N17
CONECT      C20    4 N17  C21  C24  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C24  C28  H27
CONECT      O30    1 C16
CONECT      C31    3 C13  C05  H28
CONECT      C32    3 C03  N33  H29
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H30  H31
CONECT      N36    2 C02  C34
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H8     1 N01
CONECT      H9     1 N01
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 N35
CONECT      H31    1 N35
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    53J             67
HETSYN     53J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 53J thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(
HETSYN   3 53J 1H)-yl)pr op-2-en-1-one
HETNAM     53J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 53J hoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazi
HETNAM   3 53J n-2(1H)-y l]prop-2-en-1-one
FORMUL      53J    C28 H30 N6 O3

RESIDUE   53K     46
CONECT      N1     3 N3   C13  C12
CONECT      N3     2 N1   N2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   O1   C2
CONECT      C8     3 C22  O1   C9
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 N1   C14  H5
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C18  C16  H6
CONECT      C20    3 C15  C19  H7
CONECT      C21    3 C22  C11  H8
CONECT      C22    3 C8   C21  O2
CONECT      O2     2 C22  H9
CONECT      O1     2 C7   C8
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   H11  H12  H13
CONECT      C11    3 C10  C21  C12
CONECT      C9     3 C8   C10  H14
CONECT      C12    4 N1   C11  H15  H16
CONECT      N2     2 N3   C14
CONECT      C14    3 C13  C15  N2
CONECT      C19    3 C20  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C16    3 C15  C17  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 O2
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C16
END   
HET    53K             46
HETNAM     53K 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)
HETNAM   2 53K methyl]phenol
FORMUL      53K    C22 H19 N3 O2

RESIDUE   53L     45
CONECT      C2     4 C3   N11  C19  H2
CONECT      C3     4 C2   C5   O6   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      O6     2 C3   C7
CONECT      C7     4 O6   C9   C10  H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7   N11 H102 H103
CONECT      N11    3 C2   C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17  C19 H182 H183
CONECT      C19    4 C2   C18  C20  C26
CONECT      C20    3 C19  O21  N22
CONECT      O21    2 C20  H21
CONECT      N22    2 C20  C23
CONECT      C23    3 N22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    3 C19  N25  O27
CONECT      O27    1 C26
CONECT      N28    3 C15  O29  O30
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 O21
CONECT      H25    1 N25
END   
HET    53L             45
HETNAM     53L (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a
HETNAM   2 53L -tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,
HETNAM   3 53L 5'-pyrimidine]-2',4'(3'H)-dione
FORMUL      53L    C17 H18 N4 O6

RESIDUE   53M     45
CONECT      C2     4 C3   N11  C19  H2
CONECT      C3     4 C2   C5   O6   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      O6     2 C3   C7
CONECT      C7     4 O6   C9   C10  H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7   N11 H102 H103
CONECT      N11    3 C2   C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17  C19 H182 H183
CONECT      C19    4 C2   C18  C20  C26
CONECT      C20    3 C19  O21  N22
CONECT      O21    2 C20  H21
CONECT      N22    2 C20  C23
CONECT      C23    3 N22  O24  N25
CONECT      O24    1 C23
CONECT      N25    2 C23  C26
CONECT      C26    3 C19  N25  O27
CONECT      O27    2 C26  H27
CONECT      N28    3 C15  O29  O30
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 O21
CONECT      H27    1 O27
END   
HET    53M             45
HETNAM     53M (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,
HETNAM   2 53M 4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-
HETNAM   3 53M 5,5'-pyrimidin]-2'-one
FORMUL      53M    C17 H18 N4 O6

RESIDUE   53N     30
CONECT      C5     3 C6   C1   H5
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C6   S8   C16
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C15    3 C9   C16  H15
CONECT      C17    3 C6   C18  H17
CONECT      C1     3 C5   N2   C19
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      S8     2 C7   C9
CONECT      C9     3 C10  C15  S8
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      C16    3 C7   C15  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C1   C18  H19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H13    1 O13
END   
HET    53N             30
HETNAM     53N 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
FORMUL      53N    C13 H11 N1 O4 S1

RESIDUE   53O     29
CONECT      CAK    3 CAD  NBC  H1
CONECT      CAD    3 CAK  NAO  H2
CONECT      NAO    2 CAD  CAL
CONECT      CAL    3 NAO  NBC  H3
CONECT      NBC    3 CAK  CAL  CAY
CONECT      CAY    3 NBC  CAN  CAI
CONECT      CAN    3 CAY  CAX  H4
CONECT      CAI    3 CAY  CAC  H5
CONECT      CAC    3 CAI  CAH  H6
CONECT      CAH    3 CAC  CAX  H7
CONECT      CAX    3 CAN  CAH  CAW
CONECT      CAW    3 CAX  CAM  CAG
CONECT      CAM    3 CAW  CAV  H8
CONECT      CAG    3 CAW  CAB  H9
CONECT      CAB    3 CAG  CAF  H10
CONECT      CAF    3 CAB  CAV  H11
CONECT      CAV    3 CAM  CAF  H12
CONECT      H1     1 CAK
CONECT      H2     1 CAD
CONECT      H3     1 CAL
CONECT      H4     1 CAN
CONECT      H5     1 CAI
CONECT      H6     1 CAC
CONECT      H7     1 CAH
CONECT      H8     1 CAM
CONECT      H9     1 CAG
CONECT      H10    1 CAB
CONECT      H11    1 CAF
CONECT      H12    1 CAV
END   
HET    53O             29
HETNAM     53O 1-(biphenyl-3-yl)-1H-imidazole
FORMUL      53O    C15 H12 N2

RESIDUE   53P     49
CONECT      C23    2 C19  N24
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C6     3 C5   C1   H6
CONECT      C15    3 C10  C14  H15
CONECT      C4     3 C5   N3   H4
CONECT      C19    3 C23  C18  N20
CONECT      C5     3 C6   C4   C18
CONECT      C18    3 C19  C5   C22
CONECT      C11    3 C12  C10  C27
CONECT      C10    3 C15  C11  C8
CONECT      C1     3 C6   C2   O7
CONECT      C14    3 C13  C15  F16
CONECT      C22    3 C18  C28  N21
CONECT      C2     3 C1   N3   N17
CONECT      C27    3 C11  N26  O30
CONECT      C28    4 C22  N26 H281 H282
CONECT      C8     4 C10  C9   O7   H8
CONECT      C9     4 C8  H91C H92C H93C
CONECT      C25    4 N20 H251 H252 H253
CONECT      C29    4 N26 H291 H292 H293
CONECT      N24    1 C23
CONECT      N3     2 C4   C2
CONECT      N21    2 C22  N20
CONECT      N20    3 C19  C25  N21
CONECT      N26    3 C27  C28  C29
CONECT      N17    3 C2  H171 H172
CONECT      O30    1 C27
CONECT      O7     2 C1   C8
CONECT      F16    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    53P             49
HETNAM     53P (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,
HETNAM   2 53P 16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11
HETNAM   3 53P )benzoxadiazacyclotetradecine-3-carbonitrile
FORMUL      53P    C21 H19 F1 N6 O2

RESIDUE   53Q     57
CONECT      C5     4 O    H1   H2   C4
CONECT      C6     3 C7   C11  O
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C6   C10  H7
CONECT      C12    3 C9   C13  C20
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      CL     1 C13
CONECT      C19    3 C14  C18  H9
CONECT      C18    3 C19  C17  H10
CONECT      C17    3 C18  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C20    3 C12  C25  C21
CONECT      C25    3 C20  C24  H13
CONECT      C24    3 C25  C23  H14
CONECT      C23    3 C24  C22  H15
CONECT      C22    3 C23  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      O      2 C5   C6
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C16
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      C4     4 C5   N1   H3   H18
CONECT      N1     3 C4   C3   C26
CONECT      C3     4 N1   C2   H19  H20
CONECT      C2     4 C3   H21  H22  H23
CONECT      C26    4 N1   C27  H24  H25
CONECT      C27    4 C26  H26  H27  H28
CONECT      H3     1 C4
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
END   
HET    53Q             57
HETSYN     53Q 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene; 
HETSYN   2 53Q clomiphene
HETNAM     53Q Clomifene
FORMUL      53Q    C26 H28 Cl N O

RESIDUE   53R     49
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C18
CONECT      C18    3 C25  C19  C17
CONECT      C19    3 C18  C14  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O17  C15
CONECT      O17    2 C16  C2
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C12
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C11    2 C12  C10
CONECT      C10    2 C11  C6
CONECT      C6     3 C10  C5   C1
CONECT      C5     3 C6   C8   N4
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N7   N2
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C3   C1
CONECT      C1     3 C6   N2   N9
CONECT      N9     3 C1   HN9 HN9A
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53R             49
HETNAM     53R 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-meth
HETNAM   2 53R ylpyrimidine-2,4-diamine
FORMUL      53R    C22 H22 N4 O1

RESIDUE   53S     52
CONECT      C6     3 C5   C10  C1
CONECT      C5     3 C6   C8   N4
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C26  C23
CONECT      C26    4 C22  H26 H26A H26B
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C18
CONECT      C18    3 C25  C19  C17
CONECT      C19    3 C18  C14  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O17  C15
CONECT      O17    2 C2   C16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C12
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C11    2 C12  C10
CONECT      C10    2 C6   C11
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N7   N2
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C3   C1
CONECT      C1     3 C6   N2   N9
CONECT      N9     3 C1   HN9 HN9A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53S             52
HETNAM     53S 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-
HETNAM   2 53S yl]-6-methylpyrimidine-2,4-diamine
FORMUL      53S    C23 H24 N4 O1

RESIDUE   53T     55
CONECT      N2     2 C1   C3
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      C10    2 C11  C6
CONECT      C11    2 C10  C12
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C1     3 N2   C6   N9
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C3     3 N2   N4   N7
CONECT      C5     3 C8   C6   N4
CONECT      C6     3 C10  C1   C5
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C21    3 C26  C20  C22
CONECT      C20    3 C21  C25  H20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C27  C24
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C18
CONECT      C18    3 C25  C19  C17
CONECT      C19    3 C18  C14  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O17  C15
CONECT      O17    2 C2   C16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C12  C19  C15
CONECT      N4     2 C3   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      N9     3 C1   HN9 HN9A
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53T             55
HETNAM     53T 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-
HETNAM   2 53T yn-1-yl]-6-methylpyrimidine-2,4-diamine
FORMUL      53T    C24 H26 N4 O1

RESIDUE   53U     51
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      C1     4 C2   C16  H1   H1A
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C21    3 C16  C20  H21
CONECT      C18    3 C17  C19  H18
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     3 C7   O2   N3
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N2   C5   H4   H4A
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    53U             51
HETSYN     53U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethy
HETSYN   2 53U l)pyrrolidine-2-carboxamide
HETNAM     53U D-phenylalanyl-N-benzyl-L-prolinamide
FORMUL      53U    C21 H25 N3 O2

RESIDUE   53V     55
CONECT      C1     3 C6   N2   N9
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C3     3 N4   N7   N2
CONECT      C6     3 C1   C10  C5
CONECT      C12    4 C13  C14  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C25  C19
CONECT      C26    4 C20  H26 H26A H26B
CONECT      C20    3 C26  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C18  C20  C24
CONECT      C19    3 C14  C18  H19
CONECT      O17    2 C2   C16
CONECT      C11    2 C12  C10
CONECT      C10    2 C6   C11
CONECT      C5     3 C6   C8   N4
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C3   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C1   C3
CONECT      N9     3 C1   HN9 HN9A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53V             55
HETNAM     53V 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-
HETNAM   2 53V yn-1-yl]-6-methylpyrimidine-2,4-diamine
FORMUL      53V    C24 H26 N4 O1

RESIDUE   53W     66
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C5   C3
CONECT      C4     4 C3   H4   H5   H3
CONECT      C8     3 C9   N2   C7
CONECT      C9     3 C8   C10  N1
CONECT      C12    4 C13  N2   H9   H10
CONECT      C13    4 C12  N3   H11  H12
CONECT      C10    3 C9   C5   H8
CONECT      C11    3 C18  N2   N1
CONECT      C14    4 N3   C15  H14  H13
CONECT      C16    4 C17  O1   H17  H18
CONECT      C21    3 C22  C20  H25
CONECT      C22    3 C21  C23  H26
CONECT      C23    3 C22  C24  O2
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  C20  H28
CONECT      C26    4 O2   H30  H29  H31
CONECT      O2     2 C23  C26
CONECT      C20    3 C21  C25  C19
CONECT      C19    4 C20  C18  H23  H24
CONECT      C18    4 C11  C19  H22  H21
CONECT      N2     3 C8   C12  C11
CONECT      N3     3 C13  C14  C17
CONECT      C17    4 C16  N3   H20  H19
CONECT      O1     2 C16  C15
CONECT      C15    4 C14  O1   H15  H16
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      N1     2 C9   C11
CONECT      C5     3 C2   C10  C6
CONECT      C3     3 C2   C4   O
CONECT      O      2 C3   N
CONECT      N      2 C1   O
CONECT      C      4 C1   H    H1   H2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H3     1 C4
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H8     1 C10
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H30    1 C26
CONECT      H29    1 C26
CONECT      H31    1 C26
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H22    1 C18
CONECT      H21    1 C18
CONECT      H20    1 C17
CONECT      H19    1 C17
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    53W             66
HETNAM     53W 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)
HETNAM   2 53W ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
FORMUL      53W    C27 H32 N4 O3

RESIDUE   53X     35
CONECT      OAS    1 CAO
CONECT      CAO    3 OAS  OAT  CAL
CONECT      OAT    2 CAO  H1
CONECT      CAL    3 CAO  CAK  NAM
CONECT      CAK    3 CAL  CAJ HAK1
CONECT      NAM    3 CAL  CAP  NAN
CONECT      CAP    4 NAM HAP3 HAP2 HAP1
CONECT      NAN    2 NAM  CAJ
CONECT      CAJ    3 CAK  NAN  CAI
CONECT      CAI    3 CAJ  CAH  CAF
CONECT      CAH    3 CAI  NAG HAH1
CONECT      CAF    3 CAI  CAA  CAE
CONECT      CAA    3 CAF  CAB HAA1
CONECT      CAB    3 CAA  CAC HAB1
CONECT      CAC    3 CAB  CAD HAC1
CONECT      CAD    3 CAC  CAE HAD1
CONECT      CAE    3 CAF  CAD  NAG
CONECT      NAG    3 CAH  CAE  CAQ
CONECT      CAQ    4 NAG  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ HAR1 HAR3 HAR2
CONECT      H1     1 OAT
CONECT     HAK1    1 CAK
CONECT     HAP3    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP1    1 CAP
CONECT     HAH1    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAR2    1 CAR
END   
HET    53X             35
HETNAM     53X 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carbox
HETNAM   2 53X ylic acid
FORMUL      53X    C15 H15 N3 O2

RESIDUE   53Y     22
CONECT      C10    3 C09  C    H07
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N01
CONECT      C05    3 C04  C06  N
CONECT      C06    3 C01  C05  H04
CONECT      N01    3 C04  C07  H05
CONECT      C07    3 N01  C08  O
CONECT      C08    3 C07  N    C09
CONECT      N      3 C05  C08  C
CONECT      C09    3 C10  C08  H06
CONECT      C      3 C10  N    H
CONECT      O      1 C07
CONECT      H07    1 C10
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C06
CONECT      H05    1 N01
CONECT      H06    1 C09
CONECT      H      1 C
END   
HET    53Y             22
HETNAM     53Y pyrrolo[1,2-a]quinoxalin-4(5H)-one
FORMUL      53Y    C11 H8 N2 O1

RESIDUE   53Z     40
CONECT      CAJ    4 CAH  NAT  H1   H2
CONECT      CAH    4 CAJ  CAI  H3   H4
CONECT      CAI    4 CAH  CAK  H5   H6
CONECT      CAK    4 CAI  NAT  H7   H8
CONECT      NAT    3 CAJ  CAK  C
CONECT      C      3 NAT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H9   H10
CONECT      N      3 CA   CAP  H11
CONECT      CAP    3 N    OAB  NAO
CONECT      OAB    1 CAP
CONECT      NAO    3 CAP  CAM  H12
CONECT      CAM    4 NAO  CAS  H13  H14
CONECT      CAS    3 CAM  CAF  CAG
CONECT      CAF    3 CAS  CAD  H15
CONECT      CAD    3 CAF  CAR  H16
CONECT      CAR    3 CAD  NAA  CAE
CONECT      NAA    3 CAR  H17  H18
CONECT      CAE    3 CAR  CAG  H19
CONECT      CAG    3 CAS  CAE  H20
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CA
CONECT      H10    1 CA
CONECT      H11    1 N
CONECT      H12    1 NAO
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAF
CONECT      H16    1 CAD
CONECT      H17    1 NAA
CONECT      H18    1 NAA
CONECT      H19    1 CAE
CONECT      H20    1 CAG
END   
HET    53Z             40
HETNAM     53Z 1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]ure
HETNAM   2 53Z a
FORMUL      53Z    C14 H20 N4 O2

RESIDUE   540     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C12
CONECT      N1     2 C3   C4
CONECT      O1     2 C14  C18
CONECT      C2     3 C1   C3   C6
CONECT      N2     2 C7   C8
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C7   C9   C10
CONECT      C4     3 N1   C5   H4
CONECT      N4     2 C15  C16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 N2   N3   C6
CONECT      C8     3 N2   C9   C19
CONECT      C9     3 N3   C8   C16
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 F1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O1   C13  C15
CONECT      C15    3 N4   C10  C14
CONECT      C16    3 N4   C9   C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 O1   H18 H18A H18B
CONECT      C19    4 C8   H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    540             42
HETNAM     540 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl
HETNAM   2 540 )imidazo[1,5-a]quinoxaline
FORMUL      540    C19 H17 F1 N4 O1

RESIDUE   541     59
CONECT      C20    3 C1   C22  H20
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C21  H3
CONECT      C21    3 C3   C22  C7
CONECT      C22    3 C20  C21  N1
CONECT      N1     2 C22  C5
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C21  C6   C8
CONECT      C8     4 C7   O2   H81  H82
CONECT      C9     3 O2   C10  C14
CONECT      O2     2 C8   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C16  C19 H151 H152
CONECT      C16    4 C12  C15  C17  C18
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O3   N3
CONECT      O3     1 C18
CONECT      C19    4 C15  N3  H191 H192
CONECT      C23    4 C24  C25  N3   H23
CONECT      C24    3 C23  N2   O4
CONECT      N2     3 C24  O1   HN2
CONECT      O1     2 N2   HO1
CONECT      O4     1 C24
CONECT      C25    4 C23 H251 H252 H253
CONECT      N3     3 C18  C19  C23
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    541             59
HETNAM     541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN
HETNAM   2 541 -4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
FORMUL      541    C25 H27 N3 O4

RESIDUE   542     64
CONECT      F30    1 C29
CONECT      C29    3 F30  C26  C28
CONECT      C26    3 C29  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  C22
CONECT      C22    3 C24  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C33  H23
CONECT      C33    3 C23  O34  C31
CONECT      O34    2 C33 HO34
CONECT      C31    3 C33  O32  C20
CONECT      O32    2 C31 HO32
CONECT      C20    3 C21  C31  C18
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C16 HN17
CONECT      C16    4 N17  C15  H16 H16A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C6   H14
CONECT      C6     4 C14  C4   O13  H6
CONECT      C4     4 C6   O5   C2   H4
CONECT      O5     2 C4   HO5
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      O13    2 C6   C1
CONECT      C1     4 C2   O13  N10  H1
CONECT      N10    3 C1   C9   C11
CONECT      C9     3 N10  N8   H9
CONECT      C11    3 N10  N40  C12
CONECT      N40    2 C11  C39
CONECT      C39    3 N40  N38  H39
CONECT      N38    2 C39  C35
CONECT      C35    3 N38  C12  N7
CONECT      C12    3 C11  C35  N8
CONECT      N8     2 C9   C12
CONECT      N7     3 C35  C36  HN7
CONECT      C36    4 N7   H36 H36A H36B
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO32    1 O32
CONECT     HN17    1 N17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H39    1 C39
CONECT      HN7    1 N7
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    542             64
HETNAM     542 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminop
HETNAM   2 542 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2
HETNAM   3 542 ,3-dihydroxy-benzamide
FORMUL      542    C26 H25 F1 N6 O6

RESIDUE   543     28
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      C1     4 C2   O    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O      3 CA   C1   HO
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO     1 O
END   
HET    543             28
HETNAM     543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED
FORMUL      543    C2 H18 Ca1 O7 2+

RESIDUE   544     68
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1G H1F1
CONECT      C1B    4 C1A H1B1 H1B2 H1B3
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J H1I1
CONECT      C1J    3 C1I  C1K H1J1
CONECT      C1K    3 C1J  C1L H1K1
CONECT      C1L    3 C1K  C1M H1L1
CONECT      C1M    3 C1H  C1L H1M1
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M H3N1
CONECT      C3M    3 C3N  C3L H3M1
CONECT      C3L    3 C3M  C3K H3L1
CONECT      C3K    3 C3L  C3J H3K1
CONECT      C3J    3 C3I  C3K H3J1
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      O2     1 C
CONECT      O1     2 C   HO11
CONECT      C      3 CA   O2   O1
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT     H1F1    1 C1F
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H1I1    1 C1I
CONECT     H1J1    1 C1J
CONECT     H1K1    1 C1K
CONECT     H1L1    1 C1L
CONECT     H1M1    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT     H3N1    1 C3N
CONECT     H3M1    1 C3M
CONECT     H3L1    1 C3L
CONECT     H3K1    1 C3K
CONECT     H3J1    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     HO11    1 O1
END   
HET    544             68
HETSYN     544 GW409544
HETNAM     544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METH
HETNAM   2 544 YL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      544    C31 H30 N2 O5

RESIDUE   545     66
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O32    2 C3   H32
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H32    1 O32
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    545             66
HETSYN     545 SB-243545
HETNAM     545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-
HETNAM   2 545 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC
HETNAM   3 545 ID BUTYL ESTER
FORMUL      545    C21 H33 N3 O9

RESIDUE   546     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C4   C5
CONECT      O1     2 C14  C15
CONECT      C2     3 C1   C3   C6
CONECT      N2     2 C7   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C7   C9   C10
CONECT      C4     3 N1   C3   H4
CONECT      N4     2 C10  C14
CONECT      C5     3 N1   C6   H5
CONECT      N5     2 C11  C16
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 N2   N3   C6
CONECT      C8     3 N2   C9   C18
CONECT      C9     3 N3   C8   C16
CONECT      C10    3 N3   N4   C11
CONECT      C11    3 N5   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O1   N4   C13
CONECT      C15    4 O1   H15 H15A H15B
CONECT      C16    3 N5   C9   C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C8   H18 H18A H18B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    546             41
HETNAM     546 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[
HETNAM   2 546 1,5-a]pyrido[3,2-e]pyrazine
FORMUL      546    C18 H17 N5 O1

RESIDUE   547     56
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   O9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   N34
CONECT      C6     3 C1   C5   H6
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   C11  C23
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C23    3 C10  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N34    3 C5   C35 HN34
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  N39 H361 H362
CONECT      N39    3 C36  C42  C46
CONECT      C42    4 N39  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45 HN44
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 N39  C45 H461 H462
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN34    1 N34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HN44    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    547             56
HETSYN     547 FURANOPYRIDINE 8
HETNAM     547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDI
HETNAM   2 547 N-4-AMINE
FORMUL      547    C25 H26 N4 O1

RESIDUE   548     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C18
CONECT      N1     2 C3   C4
CONECT      CL1    1 C14
CONECT      C2     3 C1   C3   C6
CONECT      F2     1 C18
CONECT      N2     2 C7   C8
CONECT      C3     3 N1   C2   H3
CONECT      F3     1 C18
CONECT      N3     3 C7   C9   C10
CONECT      C4     3 N1   C5   H4
CONECT      N4     2 C15  C16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 N2   N3   C6
CONECT      C8     3 N2   C9   C19
CONECT      C9     3 N3   C8   C16
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 CL1  C13  C15
CONECT      C15    3 N4   C10  C14
CONECT      C16    3 N4   C9   C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 F1   F2   F3   C12
CONECT      C19    4 C8   H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    548             41
HETNAM     548 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifl
HETNAM   2 548 uoromethyl)imidazo[1,5-a]quinoxaline
FORMUL      548    C19 H14 Cl1 F3 N4

RESIDUE   549     27
CONECT      C10    4 N07  C11  C12  H20
CONECT      C13    3 C01  O14  O15
CONECT      C01    3 C13  C02  C06
CONECT      C02    3 C01  C03  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  H18
CONECT      N07    3 C10  C04  C08
CONECT      C08    3 N07  N09  H19
CONECT      N09    2 C05  C08
CONECT      C11    4 C10  H23  H21  H22
CONECT      C12    4 C10  H24  H25  H26
CONECT      O14    2 C13  H1
CONECT      O15    1 C13
CONECT      H20    1 C10
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C06
CONECT      H19    1 C08
CONECT      H23    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H1     1 O14
END   
HET    549             27
HETNAM     549 1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid
FORMUL      549    C11 H12 N2 O2

RESIDUE   54B     68
CONECT      FBL    1 CBK
CONECT      CBK    4 FBL  FBM  FBN  CBJ
CONECT      FBM    1 CBK
CONECT      FBN    1 CBK
CONECT      CBJ    3 CBK  NBO  CBI
CONECT      NBO    2 CBJ  CBH
CONECT      CBI    3 CBJ  SBP  H1
CONECT      SBP    2 CBI  CBH
CONECT      CBH    3 NBO  SBP  CBF
CONECT      CBF    3 CBH  CBE  CAU
CONECT      CBE    3 CBF  CAX  H4
CONECT      CAX    3 CBE  NAY  NAW
CONECT      NAY    3 CAX  CAZ  H5
CONECT      CAZ    3 NAY  OBA  NBB
CONECT      OBA    1 CAZ
CONECT      NBB    3 CAZ  CBC  H6
CONECT      CBC    4 NBB  CBD  H7   H8
CONECT      CBD    4 CBC  H9   H10  H11
CONECT      NAW    2 CAX  CAV
CONECT      CAV    3 NAW  CAU  H12
CONECT      CAU    3 CBF  CAV  CAT
CONECT      CAT    3 CAU  CAS  CAI
CONECT      CAS    3 CAT  CAL  H13
CONECT      CAL    3 CAS  CAM  CAK
CONECT      CAM    3 CAL  OAN  NAR
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  OAP  NAQ
CONECT      OAP    1 CAO
CONECT      NAQ    3 CAO  NAR  H14
CONECT      NAR    2 CAM  NAQ
CONECT      CAK    3 CAL  NAJ  H15
CONECT      NAJ    2 CAK  CAI
CONECT      CAI    3 CAT  NAJ  NAH
CONECT      NAH    3 CAI  CAC  CAG
CONECT      CAC    4 NAH  CAB  CAD  H16
CONECT      CAB    4 CAC  CAA  H17  H18
CONECT      CAA    4 CAB  CAG  H19  H20
CONECT      CAG    4 NAH  CAA  CAF  H21
CONECT      CAF    4 CAG  NAE  H22  H23
CONECT      NAE    3 CAF  CBG  CAD
CONECT      CBG    4 NAE  H25  H26  H27
CONECT      CAD    4 CAC  NAE  H28  H29
CONECT      H1     1 CBI
CONECT      H4     1 CBE
CONECT      H5     1 NAY
CONECT      H6     1 NBB
CONECT      H7     1 CBC
CONECT      H8     1 CBC
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CAV
CONECT      H13    1 CAS
CONECT      H14    1 NAQ
CONECT      H15    1 CAK
CONECT      H16    1 CAC
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAG
CONECT      H22    1 CAF
CONECT      H23    1 CAF
CONECT      H25    1 CBG
CONECT      H26    1 CBG
CONECT      H27    1 CBG
CONECT      H28    1 CAD
CONECT      H29    1 CAD
END   
HET    54B             68
HETNAM     54B 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.
HETNAM   2 54B 1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-y
HETNAM   3 54B l)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl
HETNAM   4 54B ]pyridin-2-yl]urea
FORMUL      54B    C26 H26 F3 N9 O3 S1

RESIDUE   54C     42
CONECT      CA     4 CB   N    C    H1
CONECT      CB     4 CA   CG   OB   H2
CONECT      CG     3 CB   CD1  CD2
CONECT      N      3 CA   H3   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CD1    3 CG   NE2  H9
CONECT      NE2    3 CD1  C1   CE2
CONECT      C1     4 NE2  C2   C3   C4
CONECT      C2     4 C1   H10  H11  H12
CONECT      C3     4 C1   H13  H14  H15
CONECT      CE2    3 NE2  CD2  CH2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  H16
CONECT      CZ3    3 CE3  C70  H17
CONECT      C70    3 CZ3  CH2  H18
CONECT      CH2    3 CE2  C70  H19
CONECT      OB     2 CB   H20
CONECT      C4     4 C1   C5   O6   H21
CONECT      C5     4 C4   O6   H22  H23
CONECT      O6     2 C4   C5
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H9     1 CD1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 CE3
CONECT      H17    1 CZ3
CONECT      H18    1 C70
CONECT      H19    1 CH2
CONECT      H20    1 OB
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      OXT    2 C    H5
CONECT      H5     1 OXT
END   
HET    54C             42
HETNAM     54C (betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl
HETNAM   2 54C }-L-tryptophan
FORMUL      54C    C16 H20 N2 O4

RESIDUE   54D     15
CONECT      O8     1 C6
CONECT      C6     3 O8   O7   C2
CONECT      O7     2 C6   C9
CONECT      C9     4 O7   H9   H9A  H9B
CONECT      C2     3 C6   S3   C1
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   H4
CONECT      C5     3 C4   C1   H5
CONECT      C1     3 C2   C5   H1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    54D             15
HETNAM     54D methyl thiophene-2-carboxylate
FORMUL      54D    C6 H6 O2 S1

RESIDUE   54E     27
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   N    H4   H5
CONECT      N      3 C    H6   H7
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C10  C8   H12
CONECT      C8     3 C7   C9   H13
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C8
END   
HET    54E             27
HETNAM     54E 1-(2-chlorobiphenyl-4-yl)methanamine
FORMUL      54E    C13 H12 Cl1 N1

RESIDUE   54F     24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   OAK
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N8     3 C9   HN8 HN8A
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  OAK
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      OAK    2 C2   C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    54F             24
HETNAM     54F 3-(pyridin-2-yloxy)aniline
FORMUL      54F    C11 H10 N2 O1

RESIDUE   54G     19
CONECT      C2     3 C3   C1   H1
CONECT      C7     3 C5   C1   H2
CONECT      C6     3 C5   O1   O2
CONECT      C5     3 C7   C6   C4
CONECT      C4     3 C5   C3   O
CONECT      C3     3 C2   C4   H3
CONECT      O1     2 C6   H4
CONECT      O2     1 C6
CONECT      O      2 C4   H5
CONECT      C1     3 C2   C7   C
CONECT      C      4 C1   H6   H7   H8
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C3
CONECT      H4     1 O1
CONECT      H5     1 O
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
END   
HET    54G             19
HETNAM     54G 2-hydroxy-5-methylbenzoic acid
FORMUL      54G    C8 H8 O3

RESIDUE   54H     53
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      NAP    3 C    SBD HNAP
CONECT      SBD    4 NAP  OAF  OAG  O5'
CONECT      OAF    1 SBD
CONECT      OAG    1 SBD
CONECT      O5'    2 SBD  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HNAP    1 NAP
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    54H             53
HETSYN     54H 5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine
HETNAM     54H 5'-O-(D-valylsulfamoyl)adenosine
FORMUL      54H    C15 H23 N7 O7 S1

RESIDUE   54I     12
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O3     2 N1   H2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     3 C2   N1   H5
CONECT      N1     2 O3   C3
CONECT      H1     1 O1
CONECT      H2     1 O3
CONECT      H3     1 C2
CONECT      H5     1 C3
CONECT      H4     1 C2
END   
HET    54I             12
HETNAM     54I (3E)-3-(hydroxyimino)propanoic acid
FORMUL      54I    C3 H5 N1 O3

RESIDUE   54J     73
CONECT      N3     3 C4   C8   C2
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   N9   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 N3   C7   H9   H10
CONECT      C10    4 N9   H11  H12  H13
CONECT      C13    3 C12  C14  H14
CONECT      C17    3 C24  C16  C18
CONECT      C21    3 N20  N22  H15
CONECT      C24    3 C17  C14  N25
CONECT      C26    3 N15  C27  C39
CONECT      C1     4 C2   H16  H17  H18
CONECT      C2     4 N3   C1   H19  H20
CONECT      N9     3 C6   C10  C11
CONECT      C11    3 N9   C12  N25
CONECT      C12    3 C13  C11  H21
CONECT      C14    3 C13  C24  N15
CONECT      N15    3 C26  C14  C16
CONECT      C16    3 C17  N15  H22
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  N20  H23
CONECT      N20    2 C21  C19
CONECT      N22    2 C21  C23
CONECT      C23    3 C18  N22  H24
CONECT      N25    2 C24  C11
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C27  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C30  N32  C39
CONECT      N32    3 C31  S33  H27
CONECT      S33    4 N32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    4 S33  C37  H28  H29
CONECT      C37    4 C36  C38  H30  H31
CONECT      C38    4 C37  H32  H33  H34
CONECT      C39    3 C26  C31  F40
CONECT      F40    1 C39
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C21
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C12
CONECT      H22    1 C16
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 N32
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
END   
HET    54J             73
HETNAM     54J N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrim
HETNAM   2 54J idin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorop
HETNAM   3 54J henyl)propane-1-sulfonamide
FORMUL      54J    C28 H33 F2 N7 O2 S1

RESIDUE   54K     19
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3   H2   H3   H4
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H5   H6
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H1     1 C2
CONECT      H2     1 C3M
CONECT      H3     1 C3M
CONECT      H4     1 C3M
CONECT      H5     1 N6
CONECT      H6     1 N6
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    54K             19
HETSYN     54K 3-deaza-3-methyladenine
HETNAM     54K 7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
FORMUL      54K    C7 H8 N4

RESIDUE   54L     13
CONECT      C38    3 O39  C40  O1
CONECT      O39    1 C38
CONECT      C40    4 C38  C41  H2   H3
CONECT      C41    4 C40  C42  H4   H5
CONECT      C42    2 C41  C43
CONECT      C43    2 C42  H6
CONECT      H2     1 C40
CONECT      H3     1 C40
CONECT      H4     1 C41
CONECT      H5     1 C41
CONECT      H6     1 C43
CONECT      O1     2 C38  H1
CONECT      H1     1 O1
END   
HET    54L             13
HETNAM     54L pent-4-ynoic acid
FORMUL      54L    C5 H6 O2

RESIDUE   54M     46
CONECT      C15    4 O14 H151 H152 H153
CONECT      O14    2 C15  C2
CONECT      C2     3 O14  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   C19  N16  C8
CONECT      C19    4 C7   C14 H191 H192
CONECT      C17    3 N16  N20  C14
CONECT      N16    2 C7   C17
CONECT      N20    3 C17 H201 H202
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C21
CONECT      C21    3 C12  C26  C22
CONECT      C14    4 C19  C17 H141 H142
CONECT      C26    3 C21  N21  H26
CONECT      N21    2 C26  C24
CONECT      C24    3 N21  N23  H24
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  H22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H24    1 C24
END   
HET    54M             46
HETNAM     54M (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4
HETNAM   2 54M -dihydropyrrol-2-amine
FORMUL      54M    C21 H20 N4 O1

RESIDUE   54N     59
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H1
CONECT      C7     4 N1   H2   H3   H4
CONECT      C8     4 N1   H5   H6   H7
CONECT      C9     3 C2   C10  C13
CONECT      C10    3 C9   N2   H8
CONECT      C11    3 C12  N5   N2
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  N3   O
CONECT      C15    3 C12  N4   H9
CONECT      C16    4 C17  N5   H10  H11
CONECT      C19    3 C20  C18  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  O1
CONECT      C22    3 C21  C23  C17
CONECT      C24    4 O1   C23  H14  H15
CONECT      F      1 C18
CONECT      C18    3 C19  F    C17
CONECT      O1     2 C21  C24
CONECT      C23    4 C22  C24  H17  H21
CONECT      C17    3 C16  C22  C18
CONECT      N5     3 C11  C16  H16
CONECT      N2     2 C10  C11
CONECT      N4     2 C15  N3
CONECT      N3     3 C14  N4   H22
CONECT      O      1 C14
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   N
CONECT      C6     4 C5   N1   H19  H20
CONECT      N1     3 C7   C8   C6
CONECT      N      2 C1   C5
CONECT      C      4 C1   H23  H24  H25
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H16    1 N5
CONECT      H18    1 C4
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H8     1 C10
CONECT      H9     1 C15
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H17    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N3
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    54N             59
HETNAM     54N 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[
HETNAM   2 54N (5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]
HETNAM   3 54N -2H-pyrido[3,4-d]pyridazin-1-one
FORMUL      54N    C25 H25 F1 N6 O2

RESIDUE   54O     16
CONECT      C2     4 C3   C1   H1   H2
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   O1   C3
CONECT      O3     1 S1
CONECT      O1     2 S1   H8
CONECT      C3     4 C2   S1   H3   H4
CONECT      C1     4 C2   O4   H5   H6
CONECT      O4     2 C1   H7
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 O4
CONECT      H8     1 O1
END   
HET    54O             16
HETNAM     54O 3-hydroxypropane-1-sulfonic acid
FORMUL      54O    C3 H8 O4 S1

RESIDUE   54P     37
CONECT      C2     4 N    C1   H1   H2
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      CL     1 C8
CONECT      C8     3 CL   C7   C9
CONECT      C7     3 C6   C8   C10
CONECT      C10    3 C7   C15  C11
CONECT      C15    3 C10  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C9     3 C4   C8   H10
CONECT      C3     4 C4   N    H11  H12
CONECT      N      3 C2   C3   H13
CONECT      C1     4 C2   C    H15  H16
CONECT      C      4 C1   O    H17  H18
CONECT      O      2 C    H19
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C9
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 O
END   
HET    54P             37
HETNAM     54P 3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
FORMUL      54P    C16 H18 Cl1 N1 O1

RESIDUE   54Q     45
CONECT      O5     1 N3
CONECT      N3     3 O5   O4   C9
CONECT      O4     1 N3
CONECT      C9     3 N3   C8   C10
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C8   C6   H11
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C6   C12
CONECT      C6     3 C7   C11  N
CONECT      N      3 C6   C5   C
CONECT      C5     4 N    C3   H9   H10
CONECT      C3     4 C5   C4   O    H2
CONECT      C4     4 C3   H7   H8   H6
CONECT      O      2 C3   C1
CONECT      C1     4 O    C2   C    H1
CONECT      C2     4 C1   H3   H5   H4
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C    C16  C14
CONECT      C      4 N    C1   C13  H
CONECT      C16    3 C13  O3   N2
CONECT      O3     1 C16
CONECT      N2     3 C16  C15  H17
CONECT      C15    3 N2   O2   N1
CONECT      O2     1 C15
CONECT      N1     3 C15  C14  H16
CONECT      C14    3 C13  N1   O1
CONECT      O1     1 C14
CONECT      H12    1 C8
CONECT      H11    1 C7
CONECT      H13    1 C10
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H2     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H6     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H      1 C
CONECT      H17    1 N2
CONECT      H16    1 N1
END   
HET    54Q             45
HETNAM     54Q (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'
HETNAM   2 54Q H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]
HETNAM   3 54Q -2',4',6'(1'H,3'H)-trione
FORMUL      54Q    C17 H18 N4 O6

RESIDUE   54R     43
CONECT      C1     3 N    O    C
CONECT      C3     4 C4   C2   H1   H2
CONECT      C4     4 C3   N1   H3   H4
CONECT      C5     4 C6   N1   H5   H6
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  CL
CONECT      C11    3 C10  C6   H9
CONECT      C12    3 C9   C17  C13
CONECT      C14    3 C15  C13  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      CL     1 C10
CONECT      C13    3 C12  C14  H14
CONECT      C6     3 C5   C7   C11
CONECT      N1     3 C4   C5   H15
CONECT      C2     4 C3   N    H17  H18
CONECT      N      3 C1   C2   H19
CONECT      O      1 C1
CONECT      C      4 C1   H20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C13
CONECT      H15    1 N1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 N
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    54R             43
HETNAM     54R N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)aceta
HETNAM   2 54R mide
FORMUL      54R    C18 H21 Cl1 N2 O1

RESIDUE   54S     60
CONECT      C11    4 N2   C10  H1   H2
CONECT      C12    4 C13  N2   H3   H4
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H5
CONECT      C16    3 C17  C19  C15
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C13  C17  H6
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      CL     1 C17
CONECT      C24    3 C19  C23  H11
CONECT      C15    3 C14  C16  H12
CONECT      N2     3 C11  C12  H13
CONECT      C10    4 C11  C9   H15  H16
CONECT      C9     3 C10  O3   N1
CONECT      O3     1 C9
CONECT      N1     3 C9   C8   H17
CONECT      C8     4 N1   C7   H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     3 C7   O2   N
CONECT      O2     1 C6
CONECT      N      3 C6   C5   H22
CONECT      C5     3 N    C4   C25
CONECT      C4     3 C5   C3   H23
CONECT      C3     3 C4   C2   H24
CONECT      C2     3 C3   C1   H25
CONECT      C25    3 C5   C1   H26
CONECT      C1     3 C2   C25  C
CONECT      C      3 C1   O1   O
CONECT      O1     1 C
CONECT      O      2 C    H27
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C15
CONECT      H13    1 N2
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N1
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 N
CONECT      H23    1 C4
CONECT      H24    1 C3
CONECT      H25    1 C2
CONECT      H26    1 C25
CONECT      H27    1 O
END   
HET    54S             60
HETNAM     54S N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carb
HETNAM   2 54S oxyphenyl)-beta-alaninamide
FORMUL      54S    C26 H26 Cl1 N3 O4

RESIDUE   54T     16
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   CL   C
CONECT      C6     3 N1   S    N
CONECT      CL     1 C5
CONECT      C      3 C5   C1   H2
CONECT      C3     3 C4   S    C2
CONECT      S      2 C6   C3
CONECT      N      3 C6   H3   H4
CONECT      C2     3 N1   C3   C1
CONECT      C1     3 C    C2   H5
CONECT      H1     1 C4
CONECT      H2     1 C
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H5     1 C1
END   
HET    54T             16
HETNAM     54T 6-chloro-1,3-benzothiazol-2-amine
FORMUL      54T    C7 H5 Cl1 N2 S1

RESIDUE   54U     32
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  N03  O16
CONECT      N03    3 C02  C04  C08
CONECT      C04    4 N03  C05  H6   H15
CONECT      C05    4 C04  N06  H7   H16
CONECT      N06    3 C05  C07  C09
CONECT      C07    4 N06  C08  H8   H9
CONECT      C08    4 N03  C07  H10  H11
CONECT      C09    3 C10  N06  C14
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C09  H13
CONECT      O15    2 C12  H14
CONECT      O16    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 O15
CONECT      H15    1 C04
CONECT      H16    1 C05
END   
HET    54U             32
HETNAM     54U 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
FORMUL      54U    C12 H16 N2 O2

RESIDUE   54V     38
CONECT      N1     3 C5   C2   C3
CONECT      C4     4 C3   N    H2   H3
CONECT      C5     4 N1   C6   H4   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C9   C11  H8
CONECT      C13    4 O1   H9   H10  H11
CONECT      O      1 C12
CONECT      C12    3 O    O1   C9
CONECT      O1     2 C13  C12
CONECT      C9     3 C8   C10  C12
CONECT      C11    3 C6   C10  H12
CONECT      C2     4 N1   C1   H13  H14
CONECT      C1     4 C2   N    H15  H16
CONECT      C3     4 N1   C4   H17  H18
CONECT      N      3 C4   C1   C
CONECT      C      4 N    H20  H21  H22
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C11
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    54V             38
HETNAM     54V methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
FORMUL      54V    C14 H20 N2 O2

RESIDUE   54W     25
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H5   H6   H7
CONECT      N      3 C1   C2   H8
CONECT      C2     4 N    C3   H9   H10
CONECT      C3     4 C4   C2   H11  H12
CONECT      C9     3 C4   C8   H13
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 N
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C9
END   
HET    54W             25
HETNAM     54W N-(2-phenylethyl)acetamide
FORMUL      54W    C10 H13 N1 O1

RESIDUE   54X     21
CONECT      O15    1 C3
CONECT      C3     3 O15  N4   C2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H1
CONECT      N6     3 C5   C1   H2
CONECT      C1     3 N6   S7   C2
CONECT      S7     2 C1   C8
CONECT      C8     3 S7   C9   H3
CONECT      C9     3 C8   C2   C10
CONECT      C2     3 C3   C1   C9
CONECT      C10    3 C9   C14  S11
CONECT      C14    3 C10  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C13  S11  H6
CONECT      S11    2 C10  C12
CONECT      H1     1 C5
CONECT      H2     1 N6
CONECT      H3     1 C8
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C12
END   
HET    54X             21
HETNAM     54X 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one
FORMUL      54X    C10 H6 N2 O1 S2

RESIDUE   54Y     19
CONECT      N1     2 N2   C3
CONECT      C4     4 N2   H1   H2   H3
CONECT      C5     3 C2   CL   N2
CONECT      O      1 C1
CONECT      C1     3 O    N    C2
CONECT      N      3 C1   C    H4
CONECT      C      4 N    H5   H6   H7
CONECT      C2     3 C5   C1   C3
CONECT      CL     1 C5
CONECT      N2     3 N1   C4   C5
CONECT      C3     3 N1   C2   H8
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 N
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C3
END   
HET    54Y             19
HETNAM     54Y 5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide
FORMUL      54Y    C6 H8 Cl1 N3 O1

RESIDUE   54Z     21
CONECT      C6     3 C4   CL   C7
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C6   O    C3
CONECT      C5     4 O    F2   F1   F
CONECT      C1     3 C2   C7   C
CONECT      CL     1 C6
CONECT      O      2 C4   C5
CONECT      F2     1 C5
CONECT      F1     1 C5
CONECT      F      1 C5
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C6   C1   H3
CONECT      C      4 C1   N    H4   H5
CONECT      N      3 C    H6   H7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    54Z             21
HETNAM     54Z 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
FORMUL      54Z    C8 H7 Cl1 F3 N1 O1

RESIDUE   550     55
CONECT      O1     1 C6
CONECT      O2     2 N1   HO2
CONECT      O3     2 C4   C7
CONECT      O4     1 C4
CONECT      O5     2 C11  C14
CONECT      C1     4 C2   C3   C6   H1
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C4     3 O3   O4   C2
CONECT      C5     4 C2   C8   H5   H5A
CONECT      C6     3 O1   C1   N1
CONECT      N1     3 O2   C6   HN1
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O5   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O5   C15  H14 H14A
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N2   C24
CONECT      N2     2 C17  C19
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 N2   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C17  H24 H24A H24B
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    550             55
HETNAM     550 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquin
HETNAM   2 550 olin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
FORMUL      550    C24 H24 N2 O5

RESIDUE   551     49
CONECT      C1     3 C2   O1   O
CONECT      O2     1 C3
CONECT      C3     3 O2   N    C2
CONECT      C5     4 C6   C4   H1   H2
CONECT      C6     4 C5   N1   H3   H4
CONECT      C7     4 C8   N1   H5   H6
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  CL   C13
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H9
CONECT      C17    3 C18  C16  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C14  C18  H12
CONECT      CL     1 C12
CONECT      C16    3 C15  C17  H13
CONECT      C13    3 C8   C12  H14
CONECT      N1     3 C6   C7   H15
CONECT      C4     4 C5   N    H17  H18
CONECT      N      3 C3   C4   H19
CONECT      C2     4 C1   C3   H20  H21
CONECT      O1     1 C1
CONECT      O      2 C1   C
CONECT      C      4 O    H22  H23  H24
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C16
CONECT      H14    1 C13
CONECT      H15    1 N1
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 N
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
END   
HET    551             49
HETNAM     551 methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}prop
HETNAM   2 551 yl)amino]-3-oxopropanoate
FORMUL      551    C20 H23 Cl1 N2 O3

RESIDUE   552     44
CONECT     CL11    1 C10
CONECT      C10    3CL11  N09  C12
CONECT      N09    2 C10  C08
CONECT      C12    3 C10  N23  C13
CONECT      N23    3 C12  C15  C24
CONECT      C15    4 N23  C16  C14  H15
CONECT      C16    3 C15  N18  O17
CONECT      N18    3 C16  C22  C19
CONECT      C22    4 N18  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 N18  C20  H19 H19A
CONECT      O17    1 C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C24    3 N23  O25  C08
CONECT      O25    1 C24
CONECT      C08    3 N09  C24  O07
CONECT      O07    2 C08  C06
CONECT      C06    4 O07  C05  H06 H06A
CONECT      C05    3 C06  C04  C26
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C26    3 C05  C27  H26
CONECT      C27    3 C26  C02  H27
CONECT      C02    3 C03  C27  F01
CONECT      F01    1 C02
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    552             44
HETNAM     552 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-y
HETNAM   2 552 lcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
FORMUL      552    C19 H17 Cl1 F1 N3 O3

RESIDUE   553     34
CONECT      O19    1 C15
CONECT      C15    3 O19  N14  C10
CONECT      N14    3 C15  C13 HN14
CONECT      C13    4 N14  C12  H13 H13A
CONECT      C12    4 C13  C16  C11  H12
CONECT      C16    4 C12  C17  H16 H16A
CONECT      C17    4 C16  F18  H17 H17A
CONECT      F18    1 C17
CONECT      C11    3 C12  N8   C10
CONECT      N8     3 C11  C7   HN8
CONECT      C10    3 C15  C11  C9
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 N8   C9   C5
CONECT      C5     3 C7   C6   N4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   N2   H1
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   N20
CONECT      N2     2 C1   C3
CONECT      N20    3 C3  HN20 HN2A
CONECT     HN14    1 N14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      HN8    1 N8
END   
HET    553             34
HETNAM     553 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,
HETNAM   2 553 7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
FORMUL      553    C13 H14 F1 N5 O1

RESIDUE   554     41
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N1   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   N1   H4   H5
CONECT      C5     4 C6   N1   H6   H7
CONECT      C10    4 C11  C9   H8   H9
CONECT      C11    4 C10  C12  O8   H10
CONECT      C12    3 C11  O6   O7
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C8   N2   H13
CONECT      C8     3 C7   O4   O5
CONECT      C9     4 C10  N2   H14  H15
CONECT      N1     3 C2   C4   C5
CONECT      N2     3 C7   C9   H17
CONECT      O2     2 C1   H19
CONECT      O4     2 C8   H20
CONECT      O5     1 C8
CONECT      O6     2 C12  H21
CONECT      O7     1 C12
CONECT      O8     2 C11  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H17    1 N2
CONECT      H19    1 O2
CONECT      H20    1 O4
CONECT      H21    1 O6
CONECT      H22    1 O8
END   
HET    554             41
HETNAM     554 (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxid
HETNAM   2 554 anylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl
HETNAM   3 554 ]azetidine-2-carboxylic acid
FORMUL      554    C12 H20 N2 O7

RESIDUE   555     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 C14  HO1
CONECT      C17    3 C7   N1   H17
CONECT      N1     2 C17  O2
CONECT      O2     2 N1   HO2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO1    1 O1
CONECT      H17    1 C17
CONECT      HO2    1 O2
END   
HET    555             33
HETNAM     555 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
FORMUL      555    C17 H13 N1 O2

RESIDUE   556     23
CONECT      CAF    4 CAE  CAK  H1   H2
CONECT      CAE    4 CAF  CAG  H3   H4
CONECT      CAG    4 CAE  NAM  H5   H6
CONECT      NAM    3 CAG  CAK  CAL
CONECT      CAK    3 CAF  NAM  NAH
CONECT      NAH    2 CAK  CAD
CONECT      CAD    3 NAH  CAL  H7
CONECT      CAL    3 NAM  CAD  CAJ
CONECT      CAJ    3 CAL  SAI  CAC
CONECT      SAI    2 CAJ  CAB
CONECT      CAB    3 SAI  CAA  H8
CONECT      CAA    3 CAB  CAC  H9
CONECT      CAC    3 CAJ  CAA  H10
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAD
CONECT      H8     1 CAB
CONECT      H9     1 CAA
CONECT      H10    1 CAC
END   
HET    556             23
HETNAM     556 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol
HETNAM   2 556 e
FORMUL      556    C10 H10 N2 S1

RESIDUE   557     49
CONECT      C1     3 C5   C12  H1
CONECT      C2     3 C3   C12  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   C7   C9   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   S11 HN10
CONECT      S11    4 N10  O24  C25  O28
CONECT      C12    3 C1   C2   N13
CONECT      N13    3 C12  N14  C17
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 N13  C16  H17
CONECT      C18    4 C15  F19  F20  F21
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      O22    2 C23 HO22
CONECT      C23    4 C16  O22  H23 H23A
CONECT      O24    1 S11
CONECT      C25    4 S11  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      O28    1 S11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT      H17    1 C17
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    557             49
HETSYN     557 (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-p
HETSYN   2 557 yrazol-1-yl)phenyl)propyl)propane-2-sulfonamide
HETNAM     557 N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-
HETNAM   2 557 pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide
FORMUL      557    C17 H22 F3 N3 O3 S1

RESIDUE   558     51
CONECT      CAU    3 CAT  CAO  H1
CONECT      CAT    3 CAU  CAS  H2
CONECT      CAS    3 CAT  NBA  NAR
CONECT      NBA    3 CAS  H3   H4
CONECT      NAR    2 CAS  CAQ
CONECT      CAQ    3 NAR  CAO  H5
CONECT      CAO    3 CAU  CAQ  CAM
CONECT      CAM    3 CAO  CAN  CAL
CONECT      CAN    3 CAM  CAC  H6
CONECT      CAC    3 CAN  CAB  NAD
CONECT      CAL    3 CAM  CAK  H7
CONECT      CAK    3 CAL  CAB  H8
CONECT      CAB    3 CAC  CAK  NAA
CONECT      NAA    3 CAB  CAJ  CAG
CONECT      CAJ    3 NAA  CBC  NAI
CONECT      CBC    4 CAJ  H9   H10  H11
CONECT      NAI    2 CAJ  NAH
CONECT      NAH    2 NAI  CAG
CONECT      CAG    3 NAA  NAH  CAF
CONECT      CAF    4 CAG  CBB  CAE  H12
CONECT      CBB    4 CAF  H13  H14  H15
CONECT      CAE    4 CAF  NAD  H16  H17
CONECT      NAD    3 CAC  CAE  CAP
CONECT      CAP    3 NAD  CAV  CAZ
CONECT      CAV    3 CAP  CAW  H18
CONECT      CAW    3 CAV  CAX  H19
CONECT      CAX    3 CAW  CLB  CAY
CONECT      CLB    1 CAX
CONECT      CAY    3 CAX  CAZ  H20
CONECT      CAZ    3 CAP  CAY  H21
CONECT      H1     1 CAU
CONECT      H2     1 CAT
CONECT      H3     1 NBA
CONECT      H4     1 NBA
CONECT      H5     1 CAQ
CONECT      H6     1 CAN
CONECT      H7     1 CAL
CONECT      H8     1 CAK
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 CAF
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CBB
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAV
CONECT      H19    1 CAW
CONECT      H20    1 CAY
CONECT      H21    1 CAZ
END   
HET    558             51
HETNAM     558 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-
HETNAM   2 558 [1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2
HETNAM   3 558 -amine
FORMUL      558    C23 H21 Cl1 N6

RESIDUE   559     51
CONECT      CAU    3 CAT  CAO  H1
CONECT      CAT    3 CAU  CAS  H2
CONECT      CAS    3 CAT  NBA  NAR
CONECT      NBA    3 CAS  H3   H4
CONECT      NAR    2 CAS  CAQ
CONECT      CAQ    3 NAR  CAO  H5
CONECT      CAO    3 CAU  CAQ  CAM
CONECT      CAM    3 CAO  CAN  CAL
CONECT      CAN    3 CAM  CAC  H6
CONECT      CAC    3 CAN  CAB  NAD
CONECT      CAL    3 CAM  CAK  H7
CONECT      CAK    3 CAL  CAB  H8
CONECT      CAB    3 CAC  CAK  NAA
CONECT      NAA    3 CAB  CAJ  CAG
CONECT      CAJ    3 NAA  CBC  NAI
CONECT      CBC    4 CAJ  H9   H10  H11
CONECT      NAI    2 CAJ  NAH
CONECT      NAH    2 NAI  CAG
CONECT      CAG    3 NAA  NAH  CAF
CONECT      CAF    4 CAG  CBB  CAE  H12
CONECT      CBB    4 CAF  H13  H14  H15
CONECT      CAE    4 CAF  NAD  H16  H17
CONECT      NAD    3 CAC  CAE  CAP
CONECT      CAP    3 NAD  CAV  CAZ
CONECT      CAV    3 CAP  CAW  H18
CONECT      CAW    3 CAV  CAX  H19
CONECT      CAX    3 CAW  CLB  CAY
CONECT      CLB    1 CAX
CONECT      CAY    3 CAX  CAZ  H20
CONECT      CAZ    3 CAP  CAY  H21
CONECT      H1     1 CAU
CONECT      H2     1 CAT
CONECT      H3     1 NBA
CONECT      H4     1 NBA
CONECT      H5     1 CAQ
CONECT      H6     1 CAN
CONECT      H7     1 CAL
CONECT      H8     1 CAK
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 CAF
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CBB
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAV
CONECT      H19    1 CAW
CONECT      H20    1 CAY
CONECT      H21    1 CAZ
END   
HET    559             51
HETNAM     559 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-
HETNAM   2 559 [1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2
HETNAM   3 559 -amine
FORMUL      559    C23 H21 Cl1 N6

RESIDUE   55A     83
CONECT      C27    3 O27  C28  N27
CONECT      O27    1 C27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N27    3 C27  C22 HN27
CONECT      C22    4 N27  C21  C23  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      C23    4 C22  C25  H23 H23A
CONECT      C25    4 C23  C24  C26  H25
CONECT      C24    4 C25  H24 H24A H24B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    55A             83
HETNAM     55A N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony
HETNAM   2 55A l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-
HETNAM   3 55A yl]-L-leucinamide
FORMUL      55A    C30 H42 N4 O5 S2

RESIDUE   55B     29
CONECT      CAA    4 OAJ  H1   H2   H3
CONECT      OAJ    2 CAA  CAN
CONECT      CAN    3 OAJ  CAG  CAM
CONECT      CAG    3 CAN  CAL  H4
CONECT      CAM    3 CAN  OAD  CAO
CONECT      OAD    2 CAM  H5
CONECT      CAO    3 CAM  OAK  CAH
CONECT      OAK    2 CAO  CAB
CONECT      CAB    4 OAK  H6   H7   H8
CONECT      CAH    3 CAO  CAL  H9
CONECT      CAL    3 CAG  CAH  CAF
CONECT      CAF    3 CAL  CAE  H10
CONECT      CAE    3 CAF  CAI  H12
CONECT      CAI    4 CAE  OAC  H14  H15
CONECT      OAC    2 CAI  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 OAD
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAH
CONECT      H10    1 CAF
CONECT      H12    1 CAE
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 OAC
END   
HET    55B             29
HETSYN     55B Sinapyl alcohol; sinapoyl alcohol
HETNAM     55B 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
FORMUL      55B    C11 H14 O4

RESIDUE   55C     42
CONECT      C5     3 C4   C8   C6
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C5   C3   H3
CONECT      N1     3 C13  C15  H4
CONECT      O21    1 C13
CONECT      C13    3 N1   O21  C12
CONECT      C15    3 N1   C17  C18
CONECT      C17    3 C15  C16  H5
CONECT      C16    3 C17  C20  H6
CONECT      C20    3 C16  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C15  C19  C21
CONECT      C21    3 C18  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11  H11  H12  H13
CONECT      C10    3 C11  C9   C7
CONECT      C9     3 C10  C8   H14
CONECT      C8     3 C5   C9   H15
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C10  C6   H16
CONECT      C1     3 C2   C6   H17
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 O23
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C9
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C1
END   
HET    55C             42
HETSYN     55C BIBR 1532
HETNAM     55C 2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic a
HETNAM   2 55C cid
FORMUL      55C    C21 H17 N1 O3

RESIDUE   55D     26
CONECT      O2     1 C6
CONECT      C6     3 O2   C7   N2
CONECT      C7     4 C6   C8   H1   H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     4 C8   H5   H6   H7
CONECT      N2     3 C6   C4   H8
CONECT      C4     3 N2   C1   S1
CONECT      C1     3 C4   C5   C2
CONECT      C5     3 C1   N1   O1
CONECT      N1     3 C5   H9   H10
CONECT      O1     1 C5
CONECT      S1     2 C4   C3
CONECT      C3     3 S1   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 N2
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 C3
CONECT      H12    1 C2
END   
HET    55D             26
HETNAM     55D 2-(butanoylamino)thiophene-3-carboxamide
FORMUL      55D    C9 H12 N2 O2 S1

RESIDUE   55E     35
CONECT      O3     1 C2
CONECT      C2     3 O3   N4   N1
CONECT      N4     2 C2   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C5   C21  C15
CONECT      C21    3 C6   C19  H21
CONECT      C19    3 C21  C20  C17
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C17    3 C19  O18  C16
CONECT      O18    2 C17 HO18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C6   C16  H15
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   N1   C9
CONECT      N1     2 C2   C8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO18    1 O18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    55E             35
HETNAM     55E 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-on
HETNAM   2 55E e
FORMUL      55E    C17 H14 N2 O2

RESIDUE   55F     42
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  N15
CONECT      C12    3 C11  N13  C16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N22
CONECT      N15    3 C11  C14  H15
CONECT      C16    3 C12  C17  N21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C19  N21  C23
CONECT      N21    2 C16  C20
CONECT      N22    3 C14  C25 HN22
CONECT      C23    4 C20  H23 H23A H23B
CONECT      F24    1 C19
CONECT      C25    3 N22  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H15    1 N15
END   
HET    55F             42
HETNAM     55F N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-
HETNAM   2 55F 1H-imidazol-2-yl]acetamide
FORMUL      55F    C19 H15 F1 N6 O1

RESIDUE   55G     40
CONECT      O      1 C1
CONECT      C1     3 O    C14  N1
CONECT      C14    3 C1   C13  H1
CONECT      C13    3 C14  C15  C3
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H2
CONECT      C19    3 C20  C18  H3
CONECT      C18    3 C19  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C3     3 C13  C4   C2
CONECT      C4     3 C3   N2   C5
CONECT      N2     3 C4   N3   H7
CONECT      N3     2 N2   C2
CONECT      C2     3 C3   N3   N1
CONECT      N1     3 C1   C2   H8
CONECT      C5     3 C4   S    C6
CONECT      S      2 C5   C7
CONECT      C7     3 S    N4   C8
CONECT      N4     2 C7   C6
CONECT      C6     3 C5   N4   H9
CONECT      C8     3 C7   C12  C9
CONECT      C12    3 C8   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  N5   H12
CONECT      N5     2 C10  C9
CONECT      C9     3 C8   N5   H13
CONECT      H1     1 C14
CONECT      H2     1 C20
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 N2
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C9
END   
HET    55G             40
HETNAM     55G 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihy
HETNAM   2 55G dro-6H-pyrazolo[3,4-b]pyridin-6-one
FORMUL      55G    C20 H13 N5 O1 S1

RESIDUE   55H     30
CONECT      O      1 C1
CONECT      C1     3 O    C5   N1
CONECT      C5     3 C1   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   N2   C7
CONECT      N2     3 C6   N3   H3
CONECT      N3     2 N2   C2
CONECT      C2     3 C3   N3   N1
CONECT      N1     3 C1   C2   H4
CONECT      C7     3 C6   S    C8
CONECT      S      2 C7   C9
CONECT      C9     3 S    N4   C10
CONECT      N4     2 C9   C8
CONECT      C8     3 C7   N4   H5
CONECT      C10    3 C9   C14  C11
CONECT      C14    3 C10  N5   H6
CONECT      N5     2 C14  C13
CONECT      C13    3 N5   C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 N1
CONECT      H5     1 C8
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
END   
HET    55H             30
HETNAM     55H 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-py
HETNAM   2 55H razolo[3,4-b]pyridin-6-one
FORMUL      55H    C14 H9 N5 O1 S1

RESIDUE   55I     26
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 C13  CE1  CE2
CONECT      C13    4 CZ   F19  F20  F21
CONECT      F19    1 C13
CONECT      F20    1 C13
CONECT      F21    1 C13
CONECT      CD1    3 CG   CE1  H7
CONECT      CD2    3 CG   CE2  H8
CONECT      CE1    3 CZ   CD1  H9
CONECT      CE2    3 CZ   CD2  H10
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD1
CONECT      H8     1 CD2
CONECT      H9     1 CE1
CONECT      H10    1 CE2
CONECT      HXT    1 OXT
END   
HET    55I             26
HETNAM     55I 4-(trifluoromethyl)-L-phenylalanine
FORMUL      55I    C10 H10 F3 N1 O2

RESIDUE   55J     53
CONECT      C1     3 C2   C6   N2
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H1
CONECT      O1     2 C5   C7
CONECT      C11    3 C7   C10  H2
CONECT      C12    3 C10  N5   N6
CONECT      C13    3 N2   N3   N4
CONECT      C14    4 N3   H3   H4   H5
CONECT      C15    3 C16  C20  N4
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C15  C19  H9
CONECT      C21    3 C22  N5   H10
CONECT      C22    3 C21  C24  N6
CONECT      C23    4 C18  F1   F2   F3
CONECT      C24    4 C22  F4   F5   F6
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C1   C5   H12
CONECT      C7     3 O1   C11  C8
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   N1   H14
CONECT      N1     2 C9   C10
CONECT      C10    3 C11  C12  N1
CONECT      N2     2 C1   C13
CONECT      N3     3 C2   C13  C14
CONECT      N4     3 C13  C15  H15
CONECT      N5     2 C12  C21
CONECT      N6     3 C12  C22  H17
CONECT      F1     1 C23
CONECT      F2     1 C23
CONECT      F3     1 C23
CONECT      F4     1 C24
CONECT      F5     1 C24
CONECT      F6     1 C24
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C4
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 N4
CONECT      H17    1 N6
END   
HET    55J             53
HETNAM     55J 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]py
HETNAM   2 55J ridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzim
HETNAM   3 55J idazol-2-amine
FORMUL      55J    C24 H16 F6 N6 O1

RESIDUE   55K     50
CONECT      CAV    4 CAW  CAU  H1   H2
CONECT      CAW    4 CAV  CAX  H3   H4
CONECT      CAX    4 CAW  CAY  H5   H6
CONECT      CAY    4 CAX  CAU  H7   H8
CONECT      CAU    4 CAV  CAY  CAZ  CAT
CONECT      CAZ    3 CAU  OBB  OBA
CONECT      OBB    2 CAZ  H9
CONECT      OBA    1 CAZ
CONECT      CAT    4 CAU  NAS  H10  H11
CONECT      NAS    3 CAT  SAP  H12
CONECT      SAP    4 NAS  OAQ  OAR  CAC
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAC    3 SAP  CAB  CAD
CONECT      CAB    3 CAC  CAA  H13
CONECT      CAA    3 CAB  CAF  H14
CONECT      CAF    3 CAA  CAE  NAK
CONECT      CAE    3 CAF  CAD  CAJ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAG    3 CAD  CAH  H15
CONECT      CAH    3 CAG  CAI  H16
CONECT      CAI    3 CAH  CAJ  H17
CONECT      CAJ    3 CAE  CAI  CAL
CONECT      CAL    3 CAJ  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAF  CAL  CAN
CONECT      CAN    4 NAK  CAO  H18  H19
CONECT      CAO    4 CAN  H20  H21  H22
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CAX
CONECT      H6     1 CAX
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 OBB
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 NAS
CONECT      H13    1 CAB
CONECT      H14    1 CAA
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAO
END   
HET    55K             50
HETNAM     55K 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulf
HETNAM   2 55K onyl]amino}methyl)cyclopentanecarboxylic acid
FORMUL      55K    C20 H22 N2 O5 S1

RESIDUE   55L     76
CONECT      O43    1 C42
CONECT      C42    3 O43  O44  C41
CONECT      O44    2 C42  H1
CONECT      C41    4 C42  C40  H2   H3
CONECT      C40    4 C41  C29  H4   H5
CONECT      C29    4 C40  C37  N28  H6
CONECT      C37    3 C29  N39  O38
CONECT      N39    3 C37  H7   H8
CONECT      O38    1 C37
CONECT      N28    3 C29  C27  H9
CONECT      C27    3 N28  O36  C26
CONECT      O36    1 C27
CONECT      C26    4 C27  C31  N25  H10
CONECT      C31    4 C26  C32  H11  H12
CONECT      C32    4 C31  C33  H13  H14
CONECT      C33    3 C32  O35  O34
CONECT      O35    2 C33  H15
CONECT      O34    1 C33
CONECT      N25    3 C26  C20  H16
CONECT      C20    3 N25  O30  C19
CONECT      O30    1 C20
CONECT      C19    4 C20  C21  C71  H17
CONECT      C21    4 C19  C22  H18  H19
CONECT      C22    3 C21  O24  O23
CONECT      O24    2 C22  H20
CONECT      O23    1 C22
CONECT      C71    4 C19  C9   H21  H22
CONECT      C9     3 C71  C8   O10
CONECT      C8     3 C9   C7   H23
CONECT      O10    2 C9   N11
CONECT      N11    2 O10  C7
CONECT      C7     3 C8   N11  C6
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H24
CONECT      C2     3 C1   C3   H25
CONECT      C5     3 C6   C4   H26
CONECT      C4     3 C5   C3   H27
CONECT      C3     3 C2   C4   C12
CONECT      C12    3 C3   C17  C13
CONECT      C17    3 C12  C16  H28
CONECT      C13    3 C12  C14  H29
CONECT      C14    3 C13  C15  H30
CONECT      C15    3 C14  C16  H31
CONECT      C16    3 C17  C15  CL
CONECT      CL     1 C16
CONECT      H1     1 O44
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C40
CONECT      H5     1 C40
CONECT      H6     1 C29
CONECT      H7     1 N39
CONECT      H8     1 N39
CONECT      H9     1 N28
CONECT      H10    1 C26
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 O35
CONECT      H16    1 N25
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 O24
CONECT      H21    1 C71
CONECT      H22    1 C71
CONECT      H23    1 C8
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C5
CONECT      H27    1 C4
CONECT      H28    1 C17
CONECT      H29    1 C13
CONECT      H30    1 C14
CONECT      H31    1 C15
END   
HET    55L             76
HETNAM     55L (R)-4-(((S)-1-(((S)-1-amino-4-carboxy-1-oxobutan-2-yl)a
HETNAM   2 55L mino)-4-carboxy-1-oxobutan-2-yl)amino)-3-((3-(3'-chloro
HETNAM   3 55L -[1,1'-biphenyl]-4-yl)isoxazol-5-yl)methyl)-4-oxobutano
HETNAM   4 55L ate
FORMUL      55L    C30 H31 Cl1 N4 O10

RESIDUE   55M     49
CONECT      C1     3 C2   C6   S8
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H1
CONECT      C11    4 C15  N12  H2   H3
CONECT      C13    3 C14  N12  O16
CONECT      C14    4 C13  C15  H4   H5
CONECT      C15    4 C11  C14  C17  H6
CONECT      C17    4 C15  C19  O18  H7
CONECT      C19    4 C17  H8   H9   H10
CONECT      C20    3 C21  C7   H11
CONECT      C21    3 C20  C22  O26
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C7   H13
CONECT      C27    4 O26  H14  H15  H16
CONECT      C28    4 O25  H17  H18  H19
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   O18
CONECT      C7     3 C20  C24  C4
CONECT      S8     2 C1   C9
CONECT      C9     3 S8   N10  H20
CONECT      N10    2 C2   C9
CONECT      N12    3 C11  C13  H21
CONECT      O16    1 C13
CONECT      O18    2 C17  C6
CONECT      O25    2 C22  C28
CONECT      O26    2 C21  C27
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C9
CONECT      H21    1 N12
END   
HET    55M             49
HETNAM     55M (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5
HETNAM   2 55M ,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
FORMUL      55M    C20 H21 N3 O4 S1

RESIDUE   55N     34
CONECT      NAP    3 CAU  CAQ  H1
CONECT      CAU    4 NAP  H25  H26  H27
CONECT      CAQ    4 NAP  CAV  CAR  H28
CONECT      CAV    4 CAQ  CAX  CAW  H29
CONECT      CAX    4 CAV  H30  H31  H32
CONECT      CAW    4 CAV  H33  H34  H35
CONECT      CAR    4 CAQ  CAS  H36  H37
CONECT      CAS    4 CAR  OAZ  CAY  H38
CONECT      OAZ    2 CAS  CBB
CONECT      CBB    3 OAZ  OBA  CBC
CONECT      OBA    1 CBB
CONECT      CBC    4 CBB  H39  H40  H41
CONECT      CAY    3 CAS  OXT  O
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAQ
CONECT      H29    1 CAV
CONECT      H30    1 CAX
CONECT      H31    1 CAX
CONECT      H32    1 CAX
CONECT      H33    1 CAW
CONECT      H34    1 CAW
CONECT      H35    1 CAW
CONECT      H36    1 CAR
CONECT      H37    1 CAR
CONECT      H38    1 CAS
CONECT      H39    1 CBC
CONECT      H40    1 CBC
CONECT      H41    1 CBC
CONECT      H1     1 NAP
CONECT      OXT    2 CAY  HXT
CONECT      HXT    1 OXT
CONECT      O      1 CAY
END   
HET    55N             34
HETNAM     55N (2R,4R)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic 
HETNAM   2 55N acid
FORMUL      55N    C10 H19 N1 O4

RESIDUE   55P     32
CONECT      NBI    3 CBJ  H43  H2
CONECT      CBJ    4 NBI  CBL  CBM  H44
CONECT      CBL    4 CBJ  CBT  H45  H46
CONECT      CBT    4 CBL  CBX  CBU  H47
CONECT      CBX    4 CBT  H48  H49  H50
CONECT      CBU    3 CBT  O    OXT
CONECT      O      2 CBU  H51
CONECT      OXT    1 CBU
CONECT      CBM    4 CBJ  CBN  H52  H53
CONECT      CBN    3 CBM  CBO  CBS
CONECT      CBO    3 CBN  CBP  H54
CONECT      CBP    3 CBO  CBQ  H55
CONECT      CBQ    3 CBP  CBR  H56
CONECT      CBR    3 CBQ  CBS  H57
CONECT      CBS    3 CBN  CBR  H58
CONECT      H43    1 NBI
CONECT      H44    1 CBJ
CONECT      H45    1 CBL
CONECT      H46    1 CBL
CONECT      H47    1 CBT
CONECT      H48    1 CBX
CONECT      H49    1 CBX
CONECT      H50    1 CBX
CONECT      H51    1 O
CONECT      H52    1 CBM
CONECT      H53    1 CBM
CONECT      H54    1 CBO
CONECT      H55    1 CBP
CONECT      H56    1 CBQ
CONECT      H57    1 CBR
CONECT      H58    1 CBS
CONECT      H2     1 NBI
END   
HET    55P             32
HETNAM     55P (2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid
FORMUL      55P    C12 H17 N1 O2

RESIDUE   55Q    108
CONECT      N      3 CAG  CA   CAB
CONECT      CAG    4 N    H1   H2   H3
CONECT      CA     4 N    C    CB   H13
CONECT      C      3 CA   O    NAI
CONECT      O      1 C
CONECT      CB     4 CA   CAF  H11  H12
CONECT      CAF    4 CB   CAA  H10  H9
CONECT      CAA    4 CAF  CAB  H7   H8
CONECT      CAB    4 N    CAA  H5   H6
CONECT      NAI    3 C    CAJ  H14
CONECT      CAJ    4 NAI  CAO  CAK  H15
CONECT      CAO    3 CAJ  OAT  NAP
CONECT      OAT    1 CAO
CONECT      CAK    4 CAJ  CAL  CAN  H16
CONECT      CAL    4 CAK  CAM  H20  H21
CONECT      CAN    4 CAK  H17  H18  H19
CONECT      CAM    4 CAL  H22  H23  H24
CONECT      NAP    3 CAO  CAU  CAQ
CONECT      CAU    4 NAP  H25  H26  H27
CONECT      CAQ    4 NAP  CAV  CAR  H28
CONECT      CAV    4 CAQ  CAX  CAW  H29
CONECT      CAX    4 CAV  H30  H31  H32
CONECT      CAW    4 CAV  H33  H34  H35
CONECT      CAR    4 CAQ  CAS  H36  H37
CONECT      CAS    4 CAR  OAZ  CAY  H38
CONECT      OAZ    2 CAS  CBB
CONECT      CBB    3 OAZ  OBA  CBC
CONECT      OBA    1 CBB
CONECT      CBC    4 CBB  H39  H40  H41
CONECT      CAY    3 CAS  NBG  SBD
CONECT      NBG    2 CAY  CBF
CONECT      CBF    3 NBG  CBH  CBE
CONECT      CBH    3 CBF  OBK  NBI
CONECT      OBK    1 CBH
CONECT      CBE    3 CBF  SBD  H42
CONECT      SBD    2 CAY  CBE
CONECT      NBI    3 CBH  CBJ  H43
CONECT      CBJ    4 NBI  CBL  CBM  H44
CONECT      CBL    4 CBJ  CBT  H45  H46
CONECT      CBT    4 CBL  CBX  CBU  H47
CONECT      CBX    4 CBT  H48  H49  H50
CONECT      CBU    3 CBT  OBW  OBV
CONECT      OBW    2 CBU  H51
CONECT      OBV    1 CBU
CONECT      CBM    4 CBJ  CBN  H52  H53
CONECT      CBN    3 CBM  CBO  CBS
CONECT      CBO    3 CBN  CBP  H54
CONECT      CBP    3 CBO  CBQ  H55
CONECT      CBQ    3 CBP  CBR  H56
CONECT      CBR    3 CBQ  CBS  H57
CONECT      CBS    3 CBN  CBR  H58
CONECT      H13    1 CA
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H10    1 CAF
CONECT      H9     1 CAF
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H14    1 NAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAQ
CONECT      H29    1 CAV
CONECT      H30    1 CAX
CONECT      H31    1 CAX
CONECT      H32    1 CAX
CONECT      H33    1 CAW
CONECT      H34    1 CAW
CONECT      H35    1 CAW
CONECT      H36    1 CAR
CONECT      H37    1 CAR
CONECT      H38    1 CAS
CONECT      H39    1 CBC
CONECT      H40    1 CBC
CONECT      H41    1 CBC
CONECT      H42    1 CBE
CONECT      H43    1 NBI
CONECT      H44    1 CBJ
CONECT      H45    1 CBL
CONECT      H46    1 CBL
CONECT      H47    1 CBT
CONECT      H48    1 CBX
CONECT      H49    1 CBX
CONECT      H50    1 CBX
CONECT      H51    1 OBW
CONECT      H52    1 CBM
CONECT      H53    1 CBM
CONECT      H54    1 CBO
CONECT      H55    1 CBP
CONECT      H56    1 CBQ
CONECT      H57    1 CBR
CONECT      H58    1 CBS
END   
HET    55Q            108
HETSYN     55Q Tubulysin M
HETNAM     55Q (2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methy
HETNAM   2 55Q l(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl
HETNAM   3 55Q )amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methy
HETNAM   4 55Q l-5-phenylpentanoic acid
FORMUL      55Q    C38 H57 N5 O7 S1

RESIDUE   55R     28
CONECT      O1     1 C3
CONECT      O2     2 C3   H1
CONECT      C3     3 O1   O2   C4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C4   C8   H5
CONECT      O16    1 C13
CONECT      C13    3 O16  C12  C14
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C12  C10  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C10  H10
CONECT      C10    3 C11  C15  N9
CONECT      N9     2 C10  N8
CONECT      N8     3 C5   N9   H7
CONECT      H1     1 O2
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H7     1 N8
END   
HET    55R             28
HETNAM     55R 2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benz
HETNAM   2 55R oic acid
FORMUL      55R    C13 H10 N2 O3

RESIDUE   55S     54
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C18  N
CONECT      C6     3 N1   N    N4
CONECT      C11    4 C12  O2   H4   H5
CONECT      C7     3 C9   N1   N2
CONECT      C8     3 N2   N3   H6
CONECT      C9     3 C7   C10  N3
CONECT      C10    3 C9   N4   O2
CONECT      C12    4 C11  C13  C17  H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      N1     2 C6   C7
CONECT      N2     3 C7   C8   H10
CONECT      C3     3 C4   C2   H11
CONECT      N3     2 C8   C9
CONECT      O1     1 S
CONECT      S      4 O1   O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    C    H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      C2     3 C3   S    C19
CONECT      C19    3 C2   C18  H18
CONECT      C18    3 C5   C19  H19
CONECT      N      3 C5   C6   H20
CONECT      N4     2 C6   C10
CONECT      O2     2 C11  C10
CONECT      C17    4 C12  C16  H21  H22
CONECT      C16    4 C17  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N2
CONECT      H11    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 N
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C15
CONECT      H26    1 C15
END   
HET    55S             54
HETNAM     55S 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-pu
HETNAM   2 55S rin-2-amine
FORMUL      55S    C20 H25 N5 O3 S1

RESIDUE   55T     60
CONECT      N1     3 C2   C6   C1'
CONECT      O11    2 P9   H1
CONECT      O12    1 P9
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 N1   C5   H5
CONECT      C1'    4 N1   O4'  C2'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H7
CONECT      O2'    2 C2'  H8
CONECT      C3'    4 C2'  O3'  C4'  H9
CONECT      O3'    2 C3'  H10
CONECT      C4'    4 O4'  C3'  C5'  H11
CONECT      C5'    4 C4'  O5'  H12  H13
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O3P    2 P    H14
CONECT      O1P    2 P    C8
CONECT      O2P    1 P
CONECT      C8     4 O1P  P9   C13  H15
CONECT      P9     4 O11  O12  C8   O10
CONECT      O10    2 P9   H16
CONECT      C13    3 C8   C14  C18
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  N19
CONECT      C18    3 C13  C17  H20
CONECT      N19    3 C17  C32  H21
CONECT      C34    4 C32  H22  H23  H24
CONECT      C32    3 N19  C34  O33
CONECT      O33    1 C32
xxCONECT      H1     1 O11
CONECT      H2     1 N4
CONECT      H3     1 N4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
xxCONECT      H14    1 O3P
CONECT      H15    1 C8
xxCONECT      H16    1 O10
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 N19
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C34
END   
HET    55T             60
HETNAM     55T 5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methox
HETNAM   2 55T y](hydroxy)phosphoryl]cytidine
FORMUL      55T    C18 H24 N4 O12 P2

RESIDUE   55U     47
CONECT      C10    3 C07  C11  N24
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C12  C16  C18
CONECT      C20    4 C21  N19  H2   H3
CONECT      C21    4 C20  C22  H4   H5
CONECT      C22    4 C21  N23  H6   H7
CONECT      C01    4 N02  H8   H9   H10
CONECT      N02    3 C01  C03  C04
CONECT      C03    4 N02  H11  H12  H13
CONECT      C04    3 N02  C05  C09
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C05  C07  H15
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C04  C08  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C17  C11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H19
CONECT      C16    3 C15  C17  H20
CONECT      C18    3 C17  N19  N24
CONECT      N19    3 C20  C18  H21
CONECT      N23    3 C22  H22  H23
CONECT      N24    2 C10  C18
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 N19
CONECT      H22    1 N23
CONECT      H23    1 N23
END   
HET    55U             47
HETNAM     55U N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}pr
HETNAM   2 55U opane-1,3-diamine
FORMUL      55U    C19 H23 N5

RESIDUE   55V     50
CONECT      C1P    4 O1O  H1P H1PA H1PB
CONECT      O1O    2 C1P  C1N
CONECT      C1N    3 O1O  C1M  C1Q
CONECT      C1M    3 C1N  C1L  H1M
CONECT      C1Q    3 C1N  O1V  C1R
CONECT      O1V    2 C1Q  C1W
CONECT      C1W    4 O1V  H1W H1WA H1WB
CONECT      C1R    3 C1Q  O1T  C1S
CONECT      O1T    2 C1R  C1U
CONECT      C1U    4 O1T  H1U H1UA H1UB
CONECT      C1S    3 C1R  C1L  H1S
CONECT      C1L    3 C1M  C1S  C1J
CONECT      C1J    4 C1L  C1K  C1X  C1I
CONECT      C1K    4 C1J  H1K H1KA H1KB
CONECT      C1X    4 C1J  H1X H1XA H1XB
CONECT      C1I    2 C1J  C1H
CONECT      C1H    2 C1I  C5
CONECT      C5     3 C1H  C4   C6
CONECT      C4     3 C5   C1Y  N3
CONECT      C1Y    4 C4   H1Y H1YA H1YB
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1Z  N1
CONECT      N1Z    3 C2  HN1Z HN1A
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N1G
CONECT      N1G    3 C6  HN1G HN1B
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT     H1PB    1 C1P
CONECT      H1M    1 C1M
CONECT      H1W    1 C1W
CONECT     H1WA    1 C1W
CONECT     H1WB    1 C1W
CONECT      H1U    1 C1U
CONECT     H1UA    1 C1U
CONECT     H1UB    1 C1U
CONECT      H1S    1 C1S
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT     H1KB    1 C1K
CONECT      H1X    1 C1X
CONECT     H1XA    1 C1X
CONECT     H1XB    1 C1X
CONECT      H1Y    1 C1Y
CONECT     H1YA    1 C1Y
CONECT     H1YB    1 C1Y
CONECT     HN1Z    1 N1Z
CONECT     HN1A    1 N1Z
CONECT     HN1G    1 N1G
CONECT     HN1B    1 N1G
END   
HET    55V             50
HETSYN     55V 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6
HETSYN   2 55V -methylpyrimidine
HETNAM     55V 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn
HETNAM   2 55V -1-yl]pyrimidine-2,4-diamine
FORMUL      55V    C19 H24 N4 O3

RESIDUE   55W     64
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   C15
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   N7
CONECT      C6     3 C4   C5   H4
CONECT      C8     3 C9   N7   H5
CONECT      C12    3 O14  C9   O13
CONECT      O14    1 C12
CONECT      C15    3 C2   C16  N19
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  N18  N20
CONECT      C21    3 C22  C25  N20
CONECT      C23    3 N18  N24  C22
CONECT      O28    2 C30  P27
CONECT      O29    1 P27
CONECT      C30    4 O28  H7   H8   H9
CONECT      C31    3 C32  C33  C38
CONECT      C32    3 C31  C34  H10
CONECT      C33    3 C31  C35  H11
CONECT      C34    3 C32  C36  H12
CONECT      C35    3 C33  C36  C37
CONECT      C36    3 C34  C35  P27
CONECT      C37    4 C35  H13  H14  H15
CONECT      C38    4 C31  H16  H17  H18
CONECT      P27    4 O28  O29  C36  N26
CONECT      N26    3 P27  C10  H19
CONECT      C10    3 N26  C9   N11
CONECT      C9     3 C8   C12  C10
CONECT      O13    2 C12  H20
CONECT      N11    2 C10  N7
CONECT      N7     3 C5   C8   N11
CONECT      N19    2 C15  N18
CONECT      N18    3 C17  C23  N19
CONECT      N24    3 C23  H21  H22
CONECT      C22    3 C21  C23  H23
CONECT      C25    4 C21  H24  H25  H26
CONECT      N20    2 C17  C21
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C32
CONECT      H11    1 C33
CONECT      H12    1 C34
CONECT      H13    1 C37
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 N26
CONECT      H20    1 O13
CONECT      H21    1 N24
CONECT      H22    1 N24
CONECT      H23    1 C22
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
END   
HET    55W             64
HETNAM     55W 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phe
HETNAM   2 55W nyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]am
HETNAM   3 55W ino}-1H-pyrazole-4-carboxylic acid
FORMUL      55W    C26 H26 N7 O4 P1

RESIDUE   55X    148
CONECT      C08    4 S48  H1   H2   C1
CONECT      S48    2 C08  C50
CONECT      C50    3 S48  C52  O49
CONECT      C52    4 C50  C53  C51  H4
CONECT      C53    4 C52  C54  H5   H6
CONECT      C54    4 C53  C55  H7   H8
CONECT      C55    4 C54  C64  H9   H10
CONECT      C56    4 C57  C66  H11  H12
CONECT      C57    4 C56  C70  H13  H14
CONECT      C60    4 C74  C77  H15  H16
CONECT      C61    4 C62  C75  H17  H18
CONECT      C62    4 C61  C76  H19  H20
CONECT      C63    4 C64  H21  H22  H23
CONECT      C64    4 C55  C63  C76  H24
CONECT      C65    3 C66  C58  C59
CONECT      C66    4 C56  C65  C67  C74
CONECT      C67    4 C66  H26  H27  H28
CONECT      C68    4 C69  C75  C76  C77
CONECT      C69    4 C68  H29  H30  H31
CONECT      C70    3 C57  O71  C58
CONECT      O71    1 C70
CONECT      C72    4 C73  C59  H32  H33
CONECT      C73    4 C72  C74  C75  H34
CONECT      C74    4 C60  C66  C73  H35
CONECT      C75    4 C61  C68  C73  H36
CONECT      C76    4 C62  C64  C68  H37
CONECT      C77    4 C60  C68  H38  H39
CONECT      C58    3 C65  C70  H40
CONECT      C59    4 C65  C72  H42  H43
CONECT      O49    1 C50
CONECT      C51    4 C52  H44  H45  H46
CONECT      H1     1 C08
CONECT      H2     1 C08
CONECT      H4     1 C52
CONECT      H5     1 C53
CONECT      H6     1 C53
CONECT      H7     1 C54
CONECT      H8     1 C54
CONECT      H9     1 C55
CONECT      H10    1 C55
CONECT      H11    1 C56
CONECT      H12    1 C56
CONECT      H13    1 C57
CONECT      H14    1 C57
CONECT      H15    1 C60
CONECT      H16    1 C60
CONECT      H17    1 C61
CONECT      H18    1 C61
CONECT      H19    1 C62
CONECT      H20    1 C62
CONECT      H21    1 C63
CONECT      H22    1 C63
CONECT      H23    1 C63
CONECT      H24    1 C64
CONECT      H26    1 C67
CONECT      H27    1 C67
CONECT      H28    1 C67
CONECT      H29    1 C69
CONECT      H30    1 C69
CONECT      H31    1 C69
CONECT      H32    1 C72
CONECT      H33    1 C72
CONECT      H34    1 C73
CONECT      H35    1 C74
CONECT      H36    1 C75
CONECT      H37    1 C76
CONECT      H38    1 C77
CONECT      H39    1 C77
CONECT      H40    1 C58
CONECT      H42    1 C59
CONECT      H43    1 C59
CONECT      H44    1 C51
CONECT      H45    1 C51
CONECT      H46    1 C51
CONECT      C1     4 C08  N1   H3   H25
CONECT      N1     3 C1   C2   H41
CONECT      C2     3 N1   O1   C3
CONECT      O1     1 C2
CONECT      C3     4 C2   C4   H47  H48
CONECT      C4     4 C3   N2   H49  H50
CONECT      N2     3 C4   C5   H51
CONECT      C5     3 N2   O3   C7
CONECT      O3     1 C5
CONECT      C7     4 C5   O2   C6   H52
CONECT      O2     2 C7   H53
CONECT      C6     4 C7   C8   C9   C13
CONECT      C8     4 C6   H55  H56  O4
CONECT      C9     4 C6   H58  H59  H60
CONECT      H3     1 C1
CONECT      H25    1 C1
CONECT      H41    1 N1
CONECT      H47    1 C3
CONECT      H48    1 C3
CONECT      H49    1 C4
CONECT      H50    1 C4
CONECT      H51    1 N2
CONECT      H52    1 C7
CONECT      H53    1 O2
CONECT      H55    1 C8
CONECT      H56    1 C8
CONECT      H58    1 C9
CONECT      H59    1 C9
CONECT      H60    1 C9
CONECT      O4     2 C8   P1
CONECT      P1     4 O4   O7   O5   O6
CONECT      O7     2 P1   C10
CONECT      C13    4 C6   H57  H61  H62
CONECT      O5     2 P1   H63
CONECT      O6     1 P1
CONECT      H57    1 C13
CONECT      H61    1 C13
CONECT      H62    1 C13
xxCONECT      H63    1 O5
CONECT      C10    4 O7   C11  H54  H64
CONECT      C11    4 C10  C12  O8   H65
CONECT      C12    4 C11  C14  H66  O10
CONECT      C14    4 C12  C15  H68  O9
CONECT      C15    4 C14  O8   H70  N3
CONECT      O8     2 C11  C15
CONECT      H54    1 C10
CONECT      H64    1 C10
CONECT      H65    1 C11
CONECT      H66    1 C12
CONECT      H68    1 C14
CONECT      H70    1 C15
CONECT      O10    2 C12  P2
CONECT      O9     2 C14  H67
CONECT      N3     3 C15  C16  C20
CONECT      P2     4 O10  O13  O11  O12
CONECT      O13    2 P2   H73
CONECT      O11    1 P2
CONECT      O12    2 P2   H74
CONECT      H67    1 O9
xxCONECT      H73    1 O13
xxCONECT      H74    1 O12
CONECT      C16    3 N3   N4   H69
CONECT      N4     2 C16  C19
CONECT      C19    3 N4   C20  C22
CONECT      C20    3 N3   C19  N5
CONECT      H69    1 C16
CONECT      N5     2 C20  C18
CONECT      C18    3 N5   N6   H75
CONECT      N6     2 C18  C22
CONECT      C22    3 C19  N6   N7
CONECT      H75    1 C18
CONECT      N7     3 C22  H71  H72
CONECT      H71    1 N7
CONECT      H72    1 N7
END   
HET    55X            148
HETSYN     55X S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonoo
HETSYN   2 55X xy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-
HETSYN   3 55X 3,5-dioxi do-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lamb
HETSYN   4 55X da~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2S,6R)-6-[
HETSYN   5 55X (8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,
HETSYN   6 55X 9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta 
HETSYN   7 55X [a]phenanthren-17-yl]-2-methylheptanethioate (non-prefe
HETSYN   8 55X rred name)
HETNAM     55X S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonoo
HETNAM   2 55X xy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-o
HETNAM   3 55X xido-8,12 -dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosph
HETNAM   4 55X apentadecan-15-yl} (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-1
HETNAM   5 55X 0,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17
HETNAM   6 55X -tetradecahydro-1H-cyclopenta [a]phenanthren-17-yl]-2-m
HETNAM   7 55X ethylheptanethioate (non-preferred name)
FORMUL      55X    C48 H75 N7 O15 P2 S1

RESIDUE   55Y     40
CONECT      N1     3 C10  N2   C11
CONECT      N3     3 C15  C14  H5
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C8   N
CONECT      C7     3 C8   S    H2
CONECT      C8     3 C6   C7   C2
CONECT      C10    3 N1   C9   H3
CONECT      C13    4 C14  O2   C1   H4
CONECT      C15    3 N3   O1   O2
CONECT      O1     1 C15
CONECT      C14    4 N3   C13  H15  H16
CONECT      O2     2 C13  C15
CONECT      C1     4 C13  C    O    H6
CONECT      C      4 C1   H7   H8   H9
CONECT      O      2 C1   C2
CONECT      C2     3 C8   O    C3
CONECT      S      2 C7   N
CONECT      N      2 C6   S
CONECT      C3     3 C4   C2   H10
CONECT      C9     3 C4   C10  C12
CONECT      C12    3 C9   N2   H11
CONECT      N2     2 N1   C12
CONECT      C11    4 N1   H12  H13  H14
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C3
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H5     1 N3
CONECT      H15    1 C14
CONECT      H16    1 C14
END   
HET    55Y             40
HETNAM     55Y (5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzo
HETNAM   2 55Y thiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
FORMUL      55Y    C16 H16 N4 O3 S1

RESIDUE   55Z     65
CONECT      C10    3 C15  C9   C11
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  S17
CONECT      C15    3 C10  N14  S16
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  N25
CONECT      C22    3 C21  C23  H2
CONECT      C24    3 C19  C23  H3
CONECT      C26    3 C28  N25  O27
CONECT      C28    4 C26  N29  H4   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C1   C3   C4   N5
CONECT      C3     4 C2   H9   H10  H11
CONECT      C4     4 C2   H12  H13  H14
CONECT      N5     3 C2   C6   H15
CONECT      C6     3 N5   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   S16
CONECT      C9     3 C10  C8   N35
CONECT      C11    3 C10  N12  C19
CONECT      N14    2 C13  C15
CONECT      S16    2 C15  C8
CONECT      S17    2 C13  C18
CONECT      C18    4 S17  H16  H17  H18
CONECT      C19    3 C20  C24  C11
CONECT      C23    3 C22  C24  H19
CONECT      N25    3 C21  C26  H20
CONECT      O27    1 C26
CONECT      N29    3 C28  C30  C34
CONECT      C30    4 N29  C31  H21  H29
CONECT      C31    4 C30  O32  H22  H30
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H23  H24
CONECT      C34    4 N29  C33  H25  H26
CONECT      N35    3 C9   H27  H28
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 N5
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 N25
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 N35
CONECT      H28    1 N35
CONECT      H29    1 C30
CONECT      H30    1 C31
END   
HET    55Z             65
HETNAM     55Z 5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholi
HETNAM   2 55Z n-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-ca
HETNAM   3 55Z rboxamide
FORMUL      55Z    C24 H30 N6 O3 S2

RESIDUE   560     56
CONECT      C4     3 C5   N3   CBC
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAA
CONECT      CAG    2 C5   CAH
CONECT      CAH    2 CAG  CAI
CONECT      CAI    4 CAH  CAJ  CAK  H1
CONECT      CAJ    4 CAI  H2   H3   H4
CONECT      CAK    3 CAI  CAL  CBA
CONECT      CAL    3 CAK  CAM  H5
CONECT      CAM    3 CAL  CAN  CAV
CONECT      CAN    3 CAM  CAO  CAU
CONECT      CAO    3 CAN  CAP  H6
CONECT      CAP    3 CAO  CAQ  H7
CONECT      CAQ    3 CAP  CAR  CAT
CONECT      CAR    4 CAQ  NAS  H8   H9
CONECT      CAT    3 CAQ  CAU  H10
CONECT      CAU    3 CAN  CAT  H11
CONECT      CAV    3 CAM  CAZ  OAW
CONECT      CAX    4 OAW  OAY  H12  H13
CONECT      CAZ    3 CAV  CBA  OAY
CONECT      CBA    3 CAK  CAZ  H14
CONECT      CBC    4 C4   CBD  H15  H16
CONECT      CBD    4 CBC  H17  H18  H19
CONECT      NAA    3 C2   H20  H21
CONECT      NAE    3 C6   H22  H23
CONECT      NAS    3 CAR  H24  H25
CONECT      OAW    2 CAV  CAX
CONECT      OAY    2 CAX  CAZ
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAX
CONECT      H13    1 CAX
CONECT      H14    1 CBA
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 NAA
CONECT      H21    1 NAA
CONECT      H22    1 NAE
CONECT      H23    1 NAE
CONECT      H24    1 NAS
CONECT      H25    1 NAS
END   
HET    560             56
HETNAM     560 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol
HETNAM   2 560 -5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
FORMUL      560    C24 H25 N5 O2

RESIDUE   561     58
CONECT      C1     3 C2   C3   C6
CONECT      C2     3 C1   C5   O2
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C7   C21
CONECT      C5     3 C2   C7   H5
CONECT      C6     3 C1   C8   C9
CONECT      C7     3 C4   C5   O1
CONECT      C8     3 C6   O2   H8
CONECT      O1     2 C7   HO1
CONECT      O2     2 C2   C8
CONECT      C21    3 C4   O4   O5
CONECT      O4     1 C21
CONECT      O5     2 C21  HO5
CONECT      C9     4 C6   N3   C10  H9
CONECT      N3     3 C9   N1   HN3
CONECT      N1     3 N3   N2   HN1
CONECT      N2     3 N1   C10  C33
CONECT      C10    4 C9   N2  H101 H102
CONECT      C31    4 C32  C33 H311 H312
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 N2   C31 H331 H332
CONECT      C34    3 C32  O11  N11
CONECT      O11    1 C34
CONECT      N11    3 C34  C42 HN11
CONECT      C41    3 C46  C50  H41
CONECT      C42    3 N11  C44  C45
CONECT      C43    3 C44  C47  H43
CONECT      C44    3 C42  C43  H44
CONECT      C45    3 C42  C46  C48
CONECT      C46    3 C41  C45  C47
CONECT      C47    3 C43  C46  H47
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C41  C49  H50
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN11    1 N11
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    561             58
HETNAM     561 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1,
HETNAM   2 561 2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID
FORMUL      561    C25 H24 N4 O5

RESIDUE   562     49
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      C01    4 O01  C02  H14  H15
CONECT      NH2    3 CZ   C02  H16
CONECT      N08    2 N03  H17
CONECT      O01    2 C01  C03
CONECT      C02    4 C01  NH2  H18  H19
CONECT      N02    2 N03  C06
CONECT      O02    2 C04  C05
CONECT      C03    4 O01  C04  H20  H21
CONECT      N03    2 N08  N02
CONECT      C04    4 O02  C03  H22  H23
CONECT      C05    4 O02  C06  H24  H25
CONECT      C06    4 N02  C05  H26  H27
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      OXT    2 C    HXT
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 NH2
CONECT      H17    1 N08
CONECT      H18    1 C02
CONECT      H19    1 C02
CONECT      H20    1 C03
CONECT      H21    1 C03
CONECT      H22    1 C04
CONECT      H23    1 C04
CONECT      H24    1 C05
CONECT      H25    1 C05
CONECT      H26    1 C06
CONECT      H27    1 C06
CONECT      HXT    1 OXT
END   
HET    562             49
HETNAM     562 N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]eth
HETNAM   2 562 oxy}ethyl)carbamimidoyl]-L-ornithine
FORMUL      562    C12 H26 N7 O4 1+

RESIDUE   563     58
CONECT      C4     3 C5   N3   NBF
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   NAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAN    4 CAL  NBF  H2   H3
CONECT      CAL    4 CAN  NBE  H4   H5
CONECT      NBE    3 CAL  CAC  CAM
CONECT      CAC    4 NBE  H7   H8   H9
CONECT      CAM    4 NBE  CAO  H10  H11
CONECT      CAO    4 CAM  NBF  H12  H13
CONECT      NBF    3 C4   CAN  CAO
CONECT      NAT    3 C6   CBA  H14
CONECT      CBA    3 NAT  CAJ  NAP
CONECT      CAJ    3 CBA  CAX  H15
CONECT      CAX    3 CAJ  CAB  NAU
CONECT      CAB    4 CAX  H16  H17  H18
CONECT      NAU    3 CAX  NAP  H19
CONECT      NAP    2 CBA  NAU
CONECT      C2     3 N1   N3   OAV
CONECT      OAV    2 C2   CAZ
CONECT      CAZ    3 OAV  CAI  CAH
CONECT      CAI    3 CAZ  CAG  H20
CONECT      CAG    3 CAI  CAY  H21
CONECT      CAH    3 CAZ  CAF  H22
CONECT      CAF    3 CAH  CAY  H23
CONECT      CAY    3 CAG  CAF  NAS
CONECT      NAS    3 CAY  CAW  H24
CONECT      CAW    3 NAS  OAD  CAE
CONECT      OAD    1 CAW
CONECT      CAE    3 CAW  CAA  H25
CONECT      CAA    3 CAE  H27  H28
CONECT      H1     1 C5
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 NAT
CONECT      H15    1 CAJ
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 NAU
CONECT      H20    1 CAI
CONECT      H21    1 CAG
CONECT      H22    1 CAH
CONECT      H23    1 CAF
CONECT      H24    1 NAS
CONECT      H25    1 CAE
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    563             58
HETNAM     563 N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyraz
HETNAM   2 563 ol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
FORMUL      563    C22 H26 N8 O2

RESIDUE   564     55
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    3 C7   C13  O3
CONECT      O3     1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    564             55
HETSYN     564 CD564
HETNAM     564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-
HETNAM   2 564 CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      564    C26 H26 O3

RESIDUE   565     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F44
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C30
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O42
CONECT      C30    4 N19  C29  C37  H30
CONECT      C37    4 C30 H371 H372 H373
CONECT      O42    1 C29
CONECT      F44    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    565             44
HETNAM     565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]
HETNAM   2 565 -3-METHYL-1,4-DIAZEPAN-2-ONE
FORMUL      565    C16 H20 F3 N3 O2

RESIDUE   566     43
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N19  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C15    3 C16  N19  O38
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C33  H17
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C3   C15  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N35
CONECT      C33    3 C17  N35  O37
CONECT      N35    3 C29  C33 HN35
CONECT      O37    1 C33
CONECT      O38    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN35    1 N35
END   
HET    566             43
HETNAM     566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMI
HETNAM   2 566 DE
FORMUL      566    C17 H22 N2 O2

RESIDUE   567     72
CONECT      C4     3 C11  C3   C12
CONECT      C14    3 C5   O1   N5
CONECT      C5     4 C14  C1   N4   H5
CONECT      C6     3 C11  C10  H6
CONECT      C11    3 C4   C6   H11
CONECT      C7     3 C10  C3   H7
CONECT      C8     3 C9   O7   O6
CONECT      C13    3 N7   C12  H13
CONECT      N1     3 C26  HN1 HN1A
CONECT      N2     2 C26  HN2
CONECT      N3     3 C2   HN3 HN3A
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C19    4 C18  C2   H19 H19A
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25  H21 H21A
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 N1   N2   C22
CONECT      C2     3 N3   C19  O2
CONECT      O2     1 C2
CONECT      C1     4 C5   C12  H1   H1A
CONECT      N4     3 C5   S1   HN4
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 C8   S1   H9   H9A
CONECT      O7     2 C8   HO7
CONECT      O6     1 C8
CONECT      C10    3 C6   C7   H10
CONECT      C3     3 C4   C7   N7
CONECT      N7     3 C13  C3   HN7
CONECT      C12    3 C4   C13  C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN6    1 N6
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO7    1 O7
CONECT      H10    1 C10
CONECT      HN7    1 N7
END   
HET    567             72
HETNAM     567 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)met
HETNAM   2 567 hylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl
HETNAM   3 567 )-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid
FORMUL      567    C26 H31 N7 O7 S1

RESIDUE   568     85
CONECT      O1     2 C2   C5
CONECT      C2     4 O1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N8   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 O1   C4   C6   H5
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   H7
CONECT      N8     3 C3   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   O12  C20  H11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C11  O21  C22  H20
CONECT      O21    2 C20  H21
CONECT      C22    4 C20  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25  O38  H24
CONECT      C25    3 C24  N26  O37
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  O36  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C27  C30  C32
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O36    2 C28  H36
CONECT      O37    1 C25
CONECT      O38    2 C24  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 O7
CONECT      H8     1 N8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H24    1 C24
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
END   
HET    568             85
HETNAM     568 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
FORMUL      568    C34 H40 N2 O9

RESIDUE   569     47
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      F1     1 C11
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      F2     1 C11
CONECT      N2     2 C3   C4
CONECT      O2     2 C8   C11
CONECT      C3     4 C2   N2   C5   C12
CONECT      F3     1 C11
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      F4     1 C15
CONECT      N4     2 C19  C20
CONECT      C5     3 C3   C6   C10
CONECT      N5     2 C20  C21
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O2   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 F1   F2   O2   F3
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 F4   C14  C16
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  C19  C21
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 N4   N5   H20
CONECT      C21    3 N5   C18  H21
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    569             47
HETNAM     569 (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-meth
HETNAM   2 569 yl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidaz
HETNAM   3 569 ol-4-one
FORMUL      569    C21 H15 F4 N5 O2

RESIDUE   56A     54
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   ND1  CD2
CONECT      C27    4 C28  ND1  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      ND1    3 CG   C27  CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    56A             54
HETNAM     56A 3-(8-phenyloctyl)-L-histidine
FORMUL      56A    C20 H29 N3 O2

RESIDUE   56B     57
CONECT      N9     3 C1'  C8   C4
CONECT      C2'    4 O2'  C1'  C3'  H1
CONECT      O2'    2 C2'  H2
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      C1'    4 N9   C2'  O4'  H3
CONECT      N10    3 C9   C10  H4
CONECT      O11    2 C11  H6
CONECT      C8     3 N9   C7   H7
CONECT      N3     2 C4   C2
CONECT      O12    2 C12  H8
CONECT      C7     3 C8   C9   C5
CONECT      N2     3 C2   H9   H10
CONECT      O6     1 C6
CONECT      C9     4 N10  C7   H11  H12
CONECT      N1     3 C2   C6   H13
CONECT      O4'    2 C1'  C4'
CONECT      C10    4 N10  C11  C14  H14
CONECT      O5'    2 P    C5'
CONECT      C11    4 O11  C10  C12  H15
CONECT      OP2    2 P    H16
CONECT      C12    4 O12  C11  C13  H17
CONECT      C13    3 C12  C14  H18
CONECT      OP1    1 P
CONECT      C14    3 C10  C13  H21
CONECT      O3'    2 C3'  H23
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 N9   N3   C5
CONECT      C2     3 N3   N2   N1
CONECT      C6     3 O6   N1   C5
CONECT      C4'    4 O4'  C5'  C3'  H24
CONECT      C5'    4 O5'  C4'  H25  H26
CONECT      C3'    4 C2'  O3'  C4'  H27
CONECT      H1     1 C2'
CONECT      H2     1 O2'
CONECT      H3     1 C1'
CONECT      H4     1 N10
CONECT      H6     1 O11
CONECT      H7     1 C8
CONECT      H8     1 O12
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N1
CONECT      H14    1 C10
CONECT      H15    1 C11
xxCONECT      H16    1 OP2
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H21    1 C14
CONECT      H23    1 O3'
CONECT      H24    1 C4'
CONECT      H25    1 C5'
CONECT      H26    1 C5'
CONECT      H27    1 C3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    56B             57
HETNAM     56B 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-y
HETNAM   2 56B l]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-
HETNAM   3 56B 3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
FORMUL      56B    C17 H24 N5 O10 P1

RESIDUE   56C     56
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  N01
CONECT      NH1    2 CZ   H13
CONECT      C01    4 O01  C02  H14  H15
CONECT      N01    3 CZ   C02  H30
CONECT      O01    2 C01  C03
CONECT      C02    4 C01  N01  H16  H3
CONECT      N02    2 N03  C08
CONECT      O02    2 C04  C05
CONECT      C03    4 O01  C04  H17  H18
CONECT      N03    2 N02  N04
CONECT      C04    4 O02  C03  H19  H20
CONECT      N04    2 N03  H21
CONECT      O04    2 C06  C07
CONECT      C05    4 O02  C06  H22  H23
CONECT      C06    4 O04  C05  H24  H25
CONECT      C07    4 O04  C08  H26  H27
CONECT      C08    4 N02  C07  H28  H29
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      OXT    2 C    HXT
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 N04
CONECT      H22    1 C05
CONECT      H23    1 C05
CONECT      H24    1 C06
CONECT      H25    1 C06
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C08
CONECT      H29    1 C08
CONECT      H30    1 N01
CONECT      H3     1 C02
CONECT      HXT    1 OXT
END   
HET    56C             56
HETNAM     56C N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]
HETNAM   2 56C ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
FORMUL      56C    C14 H30 N7 O5 1+

RESIDUE   56D     23
CONECT      OAL    2 CAI  H1
CONECT      CAI    3 OAL  OAM  CAH
CONECT      OAM    1 CAI
CONECT      CAH    3 CAI  OAK  CAG
CONECT      OAK    1 CAH
CONECT      CAG    4 CAH  CAJ  CAD  H2
CONECT      CAJ    4 CAG  H3   H4   H5
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H6
CONECT      CAB    3 CAC  CAA  H7
CONECT      CAA    3 CAB  CAF  H8
CONECT      CAF    3 CAA  CAE  H9
CONECT      CAE    3 CAD  CAF  H10
CONECT      H1     1 OAL
CONECT      H2     1 CAG
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAC
CONECT      H7     1 CAB
CONECT      H8     1 CAA
CONECT      H9     1 CAF
CONECT      H10    1 CAE
END   
HET    56D             23
HETNAM     56D (3R)-2-oxo-3-phenylbutanoic acid
FORMUL      56D    C10 H10 O3

RESIDUE   56E     28
CONECT      C1     3 C8   O11  N7
CONECT      C4     4 C11  N7   H1   H2
CONECT      C7     3 C9   C10  S11
CONECT      C8     3 C1   C9   C12
CONECT      C9     3 C7   C8   H3
CONECT      C10    4 C7   H4   H5   H6
CONECT      C11    3 C4   O13  O12
CONECT      C14    4 C15  O12  H7   H8
CONECT      C15    4 C14  H9   H10  H11
CONECT      O11    1 C1
CONECT      C12    3 C8   S11  H12
CONECT      S11    2 C7   C12
CONECT      N7     3 C1   C4   H13
CONECT      O13    1 C11
CONECT      O12    2 C11  C14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C12
CONECT      H13    1 N7
END   
HET    56E             28
HETNAM     56E ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate
FORMUL      56E    C10 H13 N1 O3 S1

RESIDUE   56F     23
CONECT      N2     3 S3   C1   H1
CONECT      C6     3 C7   C5   H2
CONECT      C7     3 C6   C8   H3
CONECT      C9     3 C10  C8   H4
CONECT      C10    3 C9   C5   H5
CONECT      CL     1 C8
CONECT      C8     3 C7   C9   CL
CONECT      C5     3 C6   C10  C4
CONECT      C4     4 C5   S3   H6   H7
CONECT      S3     4 N2   C4   OS1  OS2
CONECT      OS1    1 S3
CONECT      OS2    1 S3
CONECT      C1     4 N2   H8   H9   H10
CONECT      H1     1 N2
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
END   
HET    56F             23
HETNAM     56F 1-(4-chlorophenyl)-N-methylmethanesulfonamide
FORMUL      56F    C8 H10 Cl1 N1 O2 S1

RESIDUE   56G     58
CONECT      C4     3 C5   N3   NBF
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   NAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAN    4 CAL  NBF  H2   H3
CONECT      CAL    4 CAN  NBE  H4   H5
CONECT      NBE    3 CAL  CAC  CAM
CONECT      CAC    4 NBE  H7   H8   H9
CONECT      CAM    4 NBE  CAO  H10  H11
CONECT      CAO    4 CAM  NBF  H12  H13
CONECT      NBF    3 C4   CAN  CAO
CONECT      NAT    3 C6   CBA  H14
CONECT      CBA    3 NAT  CAI  NAP
CONECT      CAI    3 CBA  CAX  H15
CONECT      CAX    3 CAI  CAB  NAU
CONECT      CAB    4 CAX  H16  H17  H18
CONECT      NAU    3 CAX  NAP  H19
CONECT      NAP    2 CBA  NAU
CONECT      C2     3 N1   N3   OAV
CONECT      OAV    2 C2   CAZ
CONECT      CAZ    3 OAV  CAH  CAG
CONECT      CAH    3 CAZ  CAY  H20
CONECT      CAG    3 CAZ  CAE  H21
CONECT      CAE    3 CAG  CAF  H22
CONECT      CAF    3 CAE  CAY  H23
CONECT      CAY    3 CAH  CAF  NAS
CONECT      NAS    3 CAY  CAW  H24
CONECT      CAW    3 NAS  OAD  CAK
CONECT      OAD    1 CAW
CONECT      CAK    3 CAW  CAA  H25
CONECT      CAA    3 CAK  H27  H28
CONECT      H1     1 C5
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 NAT
CONECT      H15    1 CAI
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 NAU
CONECT      H20    1 CAH
CONECT      H21    1 CAG
CONECT      H22    1 CAE
CONECT      H23    1 CAF
CONECT      H24    1 NAS
CONECT      H25    1 CAK
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    56G             58
HETNAM     56G N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyraz
HETNAM   2 56G ol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
FORMUL      56G    C22 H26 N8 O2

RESIDUE   56H     49
CONECT      C18    3 C19  N17  O20
CONECT      C15    3 S13  N16  N17
CONECT      C19    4 C18  C21  C22  H1
CONECT      C21    4 C19  C23  H2   H3
CONECT      C22    4 C19  C24  H4   H5
CONECT      C23    4 C21  N25  H6   H7
CONECT      C24    4 C22  N25  H8   H9
CONECT      C11    4 C8   H10  H11  H12
CONECT      C12    4 C8   H13  H14  H15
CONECT      C1     3 O2   N3   C4
CONECT      O2     2 C1   C5
CONECT      N3     2 C1   C6
CONECT      C4     4 C1   S7   H16  H17
CONECT      C5     3 O2   C6   C8
CONECT      C6     3 N3   C5   H18
CONECT      S7     2 C4   C9
CONECT      C8     4 C11  C12  C5   C10
CONECT      C9     3 S7   S13  C14
CONECT      C10    4 C8   H19  H20  H21
CONECT      S13    2 C15  C9
CONECT      C14    3 C9   N16  H22
CONECT      N16    2 C15  C14
CONECT      N17    3 C18  C15  H23
CONECT      O20    1 C18
CONECT      N25    3 C23  C24  H24
CONECT      H1     1 C19
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C14
CONECT      H23    1 N17
CONECT      H24    1 N25
END   
HET    56H             49
HETNAM     56H N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1
HETNAM   2 56H ,3-thiazol-2-yl)piperidine-4-carboxamide
FORMUL      56H    C17 H24 N4 O2 S2

RESIDUE   56I     31
CONECT      O1     2 S15  H15
CONECT      C1     4 C2   O12  C7   H1
CONECT      C2     4 C1   C3   O11  H2
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   N10  H4
CONECT      C5     4 C4   C7   H5   H6
CONECT      O19    1 S15
CONECT      S15    4 O1   O19  O18  N10
CONECT      O18    1 S15
CONECT      N10    3 C4   S15  H7
CONECT      C8     4 C3   O9   H8   H9
CONECT      O9     2 C8   H10
CONECT      O11    2 C2   H11
CONECT      O12    2 C1   H12
CONECT      C7     4 C1   C5   O13  H13
CONECT      O13    2 C7   H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 N10
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 O9
CONECT      H11    1 O11
CONECT      H12    1 O12
CONECT      H13    1 C7
CONECT      H14    1 O13
CONECT      H15    1 O1
END   
HET    56I             31
HETNAM     56I [(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl
HETNAM   2 56I )cyclohexyl]sulfamic acid
FORMUL      56I    C7 H15 N O7 S

RESIDUE   56J     31
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C13
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05 H061
CONECT      C07    4 C05  C08  C14 H071
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C04  C08  C12
CONECT      C14    4 C07  C29 H142 H143
CONECT      C16    3 O17  C29  H1
CONECT      O17    1 C16
CONECT      C29    4 C14  C16 H292  H33
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H1     1 C16
CONECT     H292    1 C29
CONECT      H33    1 C29
END   
HET    56J             31
HETNAM     56J 3-(9H-fluoren-9-yl)propanal
FORMUL      56J    C16 H14 O1

RESIDUE   56K     23
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H4
CONECT      C8     3 C3   C12  N9
CONECT      N7     3 C5   H5   H6
CONECT      C12    3 C8   S11  H7
CONECT      S11    2 C12  C10
CONECT      C10    3 S11  N9   C13
CONECT      N9     2 C8   C10
CONECT      C13    4 C10  H8   H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 N7
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
END   
HET    56K             23
HETNAM     56K 3-(2-methyl-1,3-thiazol-4-yl)aniline
FORMUL      56K    C10 H10 N2 S1

RESIDUE   56L     22
CONECT      C10    4 C9   H1   H2   H3
CONECT      C9     4 C10  C2   C11  H4
CONECT      C5     3 N4   S7   N6
CONECT      C3     3 C2   O12  N4
CONECT      C2     4 C9   C3   C1   H5
CONECT      C1     3 C2   N6   O8
CONECT      C11    4 C9   H6   H7   H8
CONECT      O12    1 C3
CONECT      N4     3 C5   C3   H9
CONECT      S7     1 C5
CONECT      N6     3 C5   C1   H10
CONECT      O8     1 C1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C2
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 N4
CONECT      H10    1 N6
END   
HET    56L             22
HETNAM     56L 5-(propan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-di
HETNAM   2 56L one
FORMUL      56L    C7 H10 N2 O2 S1

RESIDUE   56M     53
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  S18
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C11  C15  O17
CONECT      C4     3 C3   C5   C27
CONECT      C3     3 C4   C7   C2
CONECT      C7     3 C3   C8   N6
CONECT      C5     3 C4   C26  N6
CONECT      C27    3 C4   C29  O28
CONECT      C8     3 C7   N10  O9
CONECT      C26    4 C5   H4   H5   H6
CONECT      C29    4 C27  H7   H8   H9
CONECT      C23    4 C22  H10  H11  H12
CONECT      C25    4 C24  H13  H14  H15
CONECT      C2     4 C3   H16  H17  H18
CONECT      C22    4 C23  N21  H19  H20
CONECT      C24    4 C25  N21  H21  H22
CONECT      N6     3 C7   C5   H23
CONECT      N10    3 C11  C8   H24
CONECT      N21    3 C22  C24  S18
CONECT      O28    1 C27
CONECT      O9     1 C8
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      O17    2 C16  H25
CONECT      S18    4 C13  N21  O19  O20
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 N6
CONECT      H24    1 N10
CONECT      H25    1 O17
END   
HET    56M             53
HETNAM     56M 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-d
HETNAM   2 56M imethyl-1H-pyrrole-2-carboxamide
FORMUL      56M    C19 H25 N3 O5 S1

RESIDUE   56N     34
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   C1'
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H12
CONECT      C3'    3 C2'  C4'  H13
CONECT      C4'    3 C3'  C5'  H14
CONECT      C5'    3 C4'  C6'  H15
CONECT      C6'    3 C1'  C5'  H16
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H12    1 C2'
CONECT      H13    1 C3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C6'
END   
HET    56N             34
HETSYN     56N phenyl beta-D-galactoside; phenyl D-galactoside; phenyl
HETSYN   2 56N  galactoside
HETNAM     56N phenyl beta-D-galactopyranoside
FORMUL      56N    C12 H16 O6

RESIDUE   56O     78
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C8     3 C9   C7   H3
CONECT      C2     3 C1   C3   H4
CONECT      C6     3 C5   C7   C1
CONECT      O44    2 C42  H5
CONECT      C42    3 O44  O43  C41
CONECT      O43    1 C42
CONECT      C41    4 C42  C40  H6   H7
CONECT      C40    4 C41  C29  H8   H9
CONECT      C29    4 C40  C37  N28  H10
CONECT      C37    3 C29  N39  O38
CONECT      N39    3 C37  H11  H12
CONECT      O38    1 C37
CONECT      N28    3 C29  C27  H13
CONECT      C27    3 N28  O36  C26
CONECT      O36    1 C27
CONECT      C26    4 C27  C31  N25  H14
CONECT      C31    4 C26  C32  H15  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    3 C32  O35  O34
CONECT      O35    2 C33  H19
CONECT      O34    1 C33
CONECT      N25    3 C26  C20  H20
CONECT      C20    3 N25  O30  C19
CONECT      O30    1 C20
CONECT      C19    4 C20  C21  C71  H21
CONECT      C21    4 C19  C22  H22  H23
CONECT      C22    3 C21  N24  O23
CONECT      N24    3 C22  O24  H24
CONECT      O24    2 N24  H25
CONECT      O23    1 C22
CONECT      C71    4 C19  C9   H26  H27
CONECT      C9     3 C8   C71  O10
CONECT      O10    2 C9   N11
CONECT      N11    2 O10  C7
CONECT      C7     3 C8   C6   N11
CONECT      C1     3 C2   C6   H28
CONECT      C3     3 C4   C2   C12
CONECT      C12    3 C3   C17  C13
CONECT      C17    3 C12  C16  H29
CONECT      C13    3 C12  C14  H30
CONECT      C14    3 C13  C15  H31
CONECT      C15    3 C14  C16  H32
CONECT      C16    3 C17  C15  CL
CONECT      CL     1 C16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C2
CONECT      H5     1 O44
CONECT      H6     1 C41
CONECT      H7     1 C41
CONECT      H8     1 C40
CONECT      H9     1 C40
CONECT      H10    1 C29
CONECT      H11    1 N39
CONECT      H12    1 N39
CONECT      H13    1 N28
CONECT      H14    1 C26
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 O35
CONECT      H20    1 N25
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 N24
CONECT      H25    1 O24
CONECT      H26    1 C71
CONECT      H27    1 C71
CONECT      H28    1 C1
CONECT      H29    1 C17
CONECT      H30    1 C13
CONECT      H31    1 C14
CONECT      H32    1 C15
END   
HET    56O             78
HETNAM     56O N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]
HETNAM   2 56O methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamy
HETNAM   3 56O l-L-alpha-glutamine
FORMUL      56O    C30 H32 Cl1 N5 O10

RESIDUE   56P     51
CONECT      C1     4 C2   N6   C28  H1
CONECT      C2     3 C1   N4   O3
CONECT      C20    4 C19  H2   H3   C21
CONECT      O5     2 N4   H5
CONECT      N6     3 C1   C18  S7
CONECT      C10    3 C11  C15  S7
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  F16
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C19    4 C20  C18  H9   H10
CONECT      C18    4 N6   C19  H11  H12
CONECT      C28    4 C1   H13  H14  H15
CONECT      N4     3 C2   O5   H16
CONECT      O3     1 C2
CONECT      S7     4 N6   C10  O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      F16    1 C13
CONECT      C17    4 C12  H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H5     1 O5
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 N4
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      C21    4 C20  C22  H4   H20
CONECT      C22    4 C21  C23  H21  H22
CONECT      C23    4 C22  N24  H23  H24
CONECT      N24    3 C23  H25  H26
CONECT      H4     1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 N24
CONECT      H26    1 N24
END   
HET    56P             51
HETNAM     56P N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulf
HETNAM   2 56P onyl]-N-hydroxy-D-alaninamide
FORMUL      56P    C16 H26 F1 N3 O4 S1

RESIDUE   56Q     34
CONECT      C1     4 C2   N6   C28  H1
CONECT      C2     3 C1   N4   O3
CONECT      O5     2 N4   H2
CONECT      N6     3 C1   C18  S7
CONECT      C10    3 C11  C15  S7
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  F16
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C10  C14  H5
CONECT      C18    4 N6   H6   H7   H8
CONECT      C28    4 C1   H9   H10  H11
CONECT      N4     3 C2   O5   H12
CONECT      O3     1 C2
CONECT      S7     4 N6   C10  O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      F16    1 C13
CONECT      C17    4 C12  H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 O5
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 N4
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
END   
HET    56Q             34
HETNAM     56Q N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~
HETNAM   2 56Q -methyl-D-alaninamide
FORMUL      56Q    C11 H15 F1 N2 O4 S1

RESIDUE   56R     49
CONECT      C1     4 C2   N6   C28  H1
CONECT      C2     3 C1   N4   O3
CONECT      C3     4 C23  N5   H2   H3
CONECT      O5     2 N4   H4
CONECT      N6     3 C1   C18  S7
CONECT      C10    3 C11  C15  S7
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  F16
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C10  C14  H7
CONECT      C19    3 C20  C24  C18
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C19  C23  H11
CONECT      C23    3 C3   C22  C24
CONECT      C18    4 N6   C19  H12  H13
CONECT      C28    4 C1   H14  H15  H16
CONECT      N4     3 C2   O5   H17
CONECT      O3     1 C2
CONECT      S7     4 N6   C10  O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      F16    1 C13
CONECT      C17    4 C12  H18  H19  H20
CONECT      N5     3 C3   H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 O5
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 N4
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 N5
CONECT      H22    1 N5
END   
HET    56R             49
HETNAM     56R N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylph
HETNAM   2 56R enyl)sulfonyl]-N-hydroxy-D-alaninamide
FORMUL      56R    C18 H22 F1 N3 O4 S1

RESIDUE   56S     47
CONECT      C10    4 C09  C11 H102 H101
CONECT      C15    4 C17  O14  C16 H151
CONECT      C17    4 C15 H172 H173 H171
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C10  C08 H091 H092
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C15  C12
CONECT      C16    4 C15 H162 H161 H163
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H171    1 C17
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H163    1 C16
END   
HET    56S             47
HETSYN     56S Isopropyl laurate
HETNAM     56S propan-2-yl dodecanoate
FORMUL      56S    C15 H30 O2

RESIDUE   56T     17
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   O3
CONECT      C4     3 C5   O3   H2
CONECT      C5     3 C1   C4   H3
CONECT      C6     4 C2   C7   H4   H5
CONECT      C7     4 C6   N8   H6   H7
CONECT      N8     3 C7   H8   H9
CONECT      O3     2 C2   C4
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H9     1 N8
END   
HET    56T             17
HETNAM     56T 2-(furan-2-yl)ethanamine
FORMUL      56T    C6 H9 N1 O1

RESIDUE   56U     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      F12    1 C10
CONECT      C10    4 F12  F11  C8   H4
CONECT      F11    1 C10
CONECT      C8     3 C10  N7   N9
CONECT      N7     3 C2   C8   H5
CONECT      N9     2 C3   C8
CONECT      C6     3 C1   C5   H7
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 N7
CONECT      H7     1 C6
END   
HET    56U             18
HETNAM     56U 2-(difluoromethyl)-1H-benzimidazole
FORMUL      56U    C8 H6 F2 N2

RESIDUE   56V     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C10    4 C11  O13  N9   H5
CONECT      C11    4 C10  S12  H6   H8
CONECT      O13    2 C10  H7
CONECT      S12    2 C11  C8
CONECT      C8     3 S12  N7   N9
CONECT      N7     2 C2   C8
CONECT      N9     3 C3   C10  C8
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 O13
CONECT      H8     1 C11
END   
HET    56V             21
HETNAM     56V (3R)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol
FORMUL      56V    C9 H8 N2 O1 S1

RESIDUE   56W     51
CONECT      C1     4 C2   C    H4   H5
CONECT      C2     4 C1   C3   H7   H6
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     4 C3   C5   C6   H10
CONECT      C5     3 C4   O1   O
CONECT      C6     4 C4   P    H12  H13
CONECT      C7     4 C8   P    H15  H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      O1     1 C5
CONECT      O2     1 P
CONECT      C9     4 C8   C12  N1   H1
CONECT      C10    3 N1   O3   C11
CONECT      O8     1 C13
CONECT      C13    3 O8   O7   C
CONECT      O7     2 C13  H24
CONECT      C      4 C1   C13  N    H
CONECT      N      3 C    H3   H2
CONECT      O      2 C5   H11
CONECT      P      4 C6   C7   O2   O6
CONECT      O6     2 P    H26
CONECT      C12    3 C9   O5   O4
CONECT      O5     1 C12
CONECT      O4     2 C12  H23
CONECT      N1     3 C9   C10  H19
CONECT      O3     1 C10
CONECT      C11    4 C10  H22  H21  H20
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H7     1 C2
CONECT      H6     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H1     1 C9
CONECT      H24    1 O7
CONECT      H      1 C
CONECT      H3     1 N
CONECT      H2     1 N
CONECT      H11    1 O
xxCONECT      H26    1 O6
CONECT      H23    1 O4
CONECT      H19    1 N1
CONECT      H22    1 C11
CONECT      H21    1 C11
CONECT      H20    1 C11
END   
HET    56W             51
HETNAM     56W (2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](
HETNAM   2 56W hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
FORMUL      56W    C14 H25 N2 O9 P1

RESIDUE   56X     44
CONECT      C10    4 C13  C09  C12  H1
CONECT      C13    4 C10  C17  O3   H2
CONECT      C15    3 C14  C18  N8
CONECT      C17    4 C13  H4   H5   H6
CONECT      C20    3 C19  O6   O7
CONECT      C21    4 C22  C23  O6   H7
CONECT      C22    4 C21  H8   H9   H10
CONECT      C09    4 C10  C11  N8   H11
CONECT      C11    4 C09  C14  C16  H3
CONECT      C12    3 C10  N8   O2
CONECT      C14    3 C15  C11  S1
CONECT      C16    4 C11  H14  H15  H16
CONECT      C18    3 C15  O4   O5
CONECT      C19    4 C20  S1   H17  H18
CONECT      C23    4 C21  H19  H20  H21
CONECT      N8     3 C15  C09  C12
CONECT      O2     1 C12
CONECT      O3     2 C13  H22
CONECT      O4     2 C18  H23
CONECT      O5     1 C18
CONECT      O6     2 C20  C21
CONECT      O7     1 C20
CONECT      S1     2 C14  C19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C09
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 O3
CONECT      H23    1 O4
CONECT      H3     1 C11
END   
HET    56X             44
HETNAM     56X (4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-ox
HETNAM   2 56X oethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-e
HETNAM   3 56X ne-2-carboxylic acid
FORMUL      56X    C15 H21 N1 O6 S1

RESIDUE   56Y     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C26  N6
CONECT      C6     3 C11  C14  C9
CONECT      C11    4 C6   N10  H6   H7
CONECT      C14    3 C6   C13  H8
CONECT      C15    3 C10  O16  N17
CONECT      C26    4 C5   H9   H10  H11
CONECT      C27    3 C4   C29  O28
CONECT      C29    4 C27  H12  H13  H14
CONECT      C7     3 C3   C8   N6
CONECT      C8     3 C7   N10  O9
CONECT      N6     3 C5   C7   H15
CONECT      N10    3 C11  C8   C16
CONECT      O28    1 C27
CONECT      O9     1 C8
CONECT      C9     3 C6   C10  H16
CONECT      C10    3 C15  C9   C12
CONECT      C12    3 C10  C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      O16    1 C15
CONECT      N17    3 C15  H19  H20
CONECT      C16    4 N10  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 N6
CONECT      H16    1 C9
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 N17
CONECT      H20    1 N17
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
END   
HET    56Y             48
HETNAM     56Y 4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-
HETNAM   2 56Y pyrrole-2-carboxamide
FORMUL      56Y    C19 H23 N3 O3

RESIDUE   56Z     43
CONECT      C1     3 C2   C5   O6
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 S2   HN4 HN4A
CONECT      C5     3 C1   C4   H5
CONECT      O6     2 C1   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    56Z             43
HETNAM     56Z 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino
HETNAM   2 56Z }benzenesulfonamide
FORMUL      56Z    C17 H16 N4 O4 S2

RESIDUE   570     71
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1E  C1G
CONECT      C1E    3 C1F  C1D  H1E
CONECT      C1D    3 C1E  C1C  H1D
CONECT      C1C    3 C1D  C1B  H1C
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  H1J
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1M    3 C1H  C1L  H1M
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M  H3N
CONECT      C3M    3 C3N  C3L  H3M
CONECT      C3L    3 C3M  C3K  H3L
CONECT      C3K    3 C3L  C3J  H3K
CONECT      C3J    3 C3I  C3K  H3J
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      O2     1 C
CONECT      O1     2 C    HO1
CONECT      C      3 CA   O2   O1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H1E    1 C1E
CONECT      H1D    1 C1D
CONECT      H1C    1 C1C
CONECT      H1B    1 C1B
CONECT      H1I    1 C1I
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1M    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT      H3N    1 C3N
CONECT      H3M    1 C3M
CONECT      H3L    1 C3L
CONECT      H3K    1 C3K
CONECT      H3J    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      HO1    1 O1
END   
HET    570             71
HETSYN     570 GI262570; Farglitazar
HETNAM     570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OX
HETNAM   2 570 AZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      570    C34 H30 N2 O5

RESIDUE   571     61
CONECT      N1     3 C15  C16  C25
CONECT      N2     3 N4   C13  H2
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     3 C3   C6   H5
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 N1   C14  H15
CONECT      C16    4 N1   C13 H161 H162
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  C20
CONECT      O26    1 C25
CONECT      C27    3 C29  C28  C20
CONECT      C29    3 C27  C33  H29
CONECT      C28    3 C27  C31  H28
CONECT      C33    3 C29  C35  H33
CONECT      C31    3 C28  C35  H31
CONECT      C20    4 C25  C27  O34  H20
CONECT      C35    3 C33  C31  H35
CONECT      O34    2 C20  H34
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 N2
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H34    1 O34
END   
HET    571             61
HETNAM     571 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiper
HETNAM   2 571 azin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4
HETNAM   3 571 -c]pyrazol-5-ium 
FORMUL      571    C25 H27 N6 O3 1+

RESIDUE   572     39
CONECT      O30    2 C14  H30
CONECT      C14    4 O30  C7  H141 H142
CONECT      C7     3 C14  N4   N3
CONECT      N4     2 C7   C2
CONECT      C2     3 N4   C5   N1
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   N3   H6
CONECT      N3     2 C7   C6
CONECT      N1     3 C2   C19  C18
CONECT      C19    4 N1   C15 H191 H192
CONECT      C15    4 C19  N17 H151 H152
CONECT      N17    3 C15  S28  C16
CONECT      S28    4 N17  O25  N22  O12
CONECT      O25    1 S28
CONECT      N22    3 S28  C13  C11
CONECT      C13    4 N22 H131 H132 H133
CONECT      C11    4 N22 H111 H112 H113
CONECT      O12    1 S28
CONECT      C16    4 N17  C18 H161 H162
CONECT      C18    4 N1   C16 H181 H182
CONECT      H30    1 O30
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    572             39
HETSYN     572 CP-166572; 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFON
HETSYN   2 572 YL-1-PIPERAZINO)-PYRIMIDINE
HETNAM     572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZ
HETNAM   2 572 INE-1-SULFONAMIDE
FORMUL      572    C11 H19 N5 O3 S

RESIDUE   573     41
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C4   O28  H4
CONECT      C4     4 C2   O5   H5   H6
CONECT      O5     2 C4   N6
CONECT      N6     3 O5   C7   H7
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  O17
CONECT      C10    3 C9   C11  N19
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  N13  H8
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H9
CONECT      C15    3 C14  C16  F18
CONECT      C16    3 C11  C15  O17
CONECT      O17    2 C9   C16
CONECT      N19    3 C10  C20  H10
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  I27
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C20  C24  F26
CONECT      O28    2 C2   H14
CONECT      F18    1 C15
CONECT      F26    1 C25
CONECT      I27    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 N6
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 N19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 O28
END   
HET    573             41
HETNAM     573 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hy
HETNAM   2 573 droxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
FORMUL      573    C17 H14 F2 I1 N3 O4

RESIDUE   574     56
CONECT      B      3 C12  O2'  O3'
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      N1     2 C2   C6
CONECT      O1     2 C10  HO1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C17  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 C10  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O3P    1 P
END   
HET    574             56
HETNAM     574 [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phen
HETNAM   2 574 yl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,
HETNAM   3 574 2]dioxaborol-4-yl]methyl dihydrogen phosphite
FORMUL      574    C18 H22 B1 N6 O8 P1

RESIDUE   575     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N1   H7   H7A
CONECT      N1     3 C7   C8   C11
CONECT      C8     4 N1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 N1   C10  H11 H11A
CONECT      N2     3 C3   C12  HN2
CONECT      C12    3 N2   C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  BR1
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O1   N3
CONECT      O1     1 C20
CONECT      N3     3 C20  C21  HN3
CONECT      C21    3 C13  N3   O2
CONECT      O2     1 C21
CONECT      BR1    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN3    1 N3
END   
HET    575             47
HETNAM     575 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino
HETNAM   2 575 }methylidene)isoquinoline-1,3(2H,4H)-dione
FORMUL      575    C21 H20 Br1 N3 O2

RESIDUE   576     39
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C17  C3   H2
CONECT      C17    4 C2   C18 H171 H172
CONECT      C18    3 C17  O20  O19
CONECT      O20    1 C18
CONECT      O19    2 C18  H19
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C1   C8
CONECT      C1     4 C7   C16 H11C H12C
CONECT      C16    3 C1   C15  C11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C8
CONECT      C8     3 C7   C11  C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H19    1 O19
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
END   
HET    576             39
HETNAM     576 (3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID
FORMUL      576    C18 H18 O3

RESIDUE   577     43
CONECT      N2     3 C2   C5   HN2
CONECT      C2     3 N2   N1   C1
CONECT      N1     2 C2   C4
CONECT      C4     3 N1   C5   C13
CONECT      C5     3 N2   C4   C7
CONECT      C14    3 C7   C18  H14
CONECT      C7     3 C5   C14  C16
CONECT      C16    3 C7   C10  H16
CONECT      C10    3 C16  N5   H10
CONECT      N5     2 C10  C18
CONECT      C18    3 C14  N5   H18
CONECT      C15    3 C8   C19  H15
CONECT      C8     3 C15  C17  F1
CONECT      C17    3 C8   C11  H17
CONECT      C11    3 C17  C13  H11
CONECT      C13    3 C4   C11  C19
CONECT      C19    3 C15  C13  H19
CONECT      F1     1 C8
CONECT      C1     3 C2   C9   C6
CONECT      C9     3 C1   C3   H9
CONECT      C3     3 C9   C12  H3
CONECT      C12    3 C3   C20  S1
CONECT      C20    3 C12  C6   H20
CONECT      C6     3 C1   C20  H6
CONECT      S1     3 C12  O1   C21
CONECT      O1     1 S1
CONECT      C21    4 S1  H211 H212 H213
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    577             43
HETSYN     577 SB202190
HETNAM     577 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H-
HETNAM   2 577 IMIDAZOL-4-YL]-PYRIDINE
FORMUL      577    C21 H16 F1 N3 O1 S1

RESIDUE   578     58
CONECT      C27    3 C28  C26  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C26  H31
CONECT      C26    3 C27  C31  C23
CONECT      C23    4 C26  O22 H231 H232
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C15 HN19
CONECT      C15    4 N19  C16  P14  H15
CONECT      C16    4 C15  C18  C17  H16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C16 H171 H172 H173
CONECT      P14    4 C15  O24  O25  O13
CONECT      O24    1 P14
CONECT      O25    2 P14 HO25
CONECT      O13    2 P14  C1
CONECT      C1     4 O13  C2   C3   H1
CONECT      C2     3 C1   O12  O11
CONECT      O12    1 C2
CONECT      O11    2 C2  HO11
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN19    1 N19
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
xxCONECT     HO25    1 O25
CONECT      H1     1 C1
CONECT     HO11    1 O11
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    578             58
HETNAM     578 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPRO
HETNAM   2 578 PYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC
HETNAM   3 578  ACID 6-OXIDE
FORMUL      578    C21 H27 N2 O7 P1

RESIDUE   579     54
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      O2     2 C23  C25
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C26  N6
CONECT      C7     3 C3   C8   N6
CONECT      C8     3 C7   N10  O9
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  S18
CONECT      C14    3 C13  C15  F1
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C22    4 C23  N21  H9   H10
CONECT      C23    4 O2   C22  H11  H12
CONECT      C24    4 C25  N21  H13  H14
CONECT      C25    4 O2   C24  H15  H16
CONECT      C26    4 C5   H17  H18  H19
CONECT      C27    3 C4   C29  O28
CONECT      C29    4 C27  H20  H21  H22
CONECT      N6     3 C5   C7   H23
CONECT      N10    3 C8   C11  H24
CONECT      N21    3 C22  C24  S18
CONECT      O28    1 C27
CONECT      O9     1 C8
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      S18    4 C13  N21  O19  O20
CONECT      F1     1 C14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 N6
CONECT      H24    1 N10
END   
HET    579             54
HETNAM     579 4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)
HETNAM   2 579 phenyl]-5-methyl-1H-pyrrole-2-carboxamide
FORMUL      579    C20 H24 F1 N3 O5 S1

RESIDUE   57C     62
CONECT      C15    3 C14  C16  H1
CONECT      C14    3 C15  C13  H2
CONECT      C12    3 C11  C13  H3
CONECT      C4     3 C3   C5   C27
CONECT      C3     3 C4   C7   C2
CONECT      C11    3 C12  C16  N10
CONECT      C16    3 C15  C11  H4
CONECT      C13    3 C14  C12  S18
CONECT      C7     3 C3   C8   N6
CONECT      C5     3 C4   C26  N6
CONECT      C27    3 C4   C29  O28
CONECT      C8     3 C7   N10  O9
CONECT      C26    4 C5   H5   H6   H7
CONECT      C29    4 C27  H8   H9   H10
CONECT      C1     4 C2   C6   H11  H12
CONECT      C23    4 C22  C10  H13  H14
CONECT      C25    4 C24  C9   H15  H16
CONECT      C2     4 C3   C1   H17  H18
CONECT      C22    4 C23  N21  H19  H20
CONECT      C24    4 C25  N21  H21  H22
CONECT      N6     3 C7   C5   H23
CONECT      N10    3 C11  C8   H24
CONECT      N21    3 C22  C24  S18
CONECT      O28    1 C27
CONECT      O9     1 C8
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      S18    4 C13  N21  O19  O20
CONECT      C6     4 C1   H25  H26  H27
CONECT      C9     4 C25  C10  H28  H29
CONECT      C10    4 C23  C9   H30  H31
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 N6
CONECT      H24    1 N10
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C10
END   
HET    57C             62
HETNAM     57C 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-p
HETNAM   2 57C ropyl-1H-pyrrole-2-carboxamide
FORMUL      57C    C23 H31 N3 O4 S1

RESIDUE   57D     29
CONECT      C2     3 C3   O1   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   O7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   O1
CONECT      O1     2 C2   C10
CONECT      O4     1 C4
CONECT      O5     2 C6   HO5
CONECT      O7     2 C8   HO7
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2   C2'  C6'
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    57D             29
HETSYN     57D 5,7-dihydroxy-2-phenyl-4H-chromen-4-one
HETNAM     57D chrysin
FORMUL      57D    C15 H10 O4

RESIDUE   57E     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C26  N6
CONECT      C7     3 C3   C8   N6
CONECT      C11    3 C12  N10  C16
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  S18
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C6   C16  H9
CONECT      C22    4 N21  H10  H11  H12
CONECT      C26    4 C5   H13  H14  H15
CONECT      C27    3 C4   O28  C29
CONECT      O28    1 C27
CONECT      C8     3 C7   N10  O9
CONECT      C29    4 C27  H16  H17  H18
CONECT      N6     3 C5   C7   H19
CONECT      N10    3 C11  C8   C6
CONECT      O9     1 C8
CONECT      C6     3 C17  N10  H20
CONECT      C16    3 C11  C15  C17
CONECT      S18    4 C13  O19  O20  N21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N21    3 C22  S18  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 N6
CONECT      H20    1 C6
CONECT      H21    1 N21
END   
HET    57E             48
HETNAM     57E 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-
HETNAM   2 57E N-methyl-1H-indole-6-sulfonamide
FORMUL      57E    C19 H21 N3 O4 S1

RESIDUE   57F     59
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C26  N6
CONECT      C6     4 C14  H6   H7   H8
CONECT      C7     3 C3   C8   N6
CONECT      C8     3 C7   N10  O9
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  S18
CONECT      C14    3 C6   C13  C15
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  O17
CONECT      C27    3 C4   C29  O28
CONECT      C26    4 C5   H11  H12  H13
CONECT      C29    4 C27  H14  H15  H16
CONECT      C23    4 C22  H17  H18  H19
CONECT      C25    4 C24  H20  H21  H22
CONECT      C22    4 C23  N21  H23  H24
CONECT      C24    4 C25  N21  H25  H26
CONECT      N6     3 C5   C7   H27
CONECT      N10    3 C8   C11  H28
CONECT      N21    3 C22  C24  S18
CONECT      O28    1 C27
CONECT      O9     1 C8
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      O17    2 C16  H29
CONECT      S18    4 C13  N21  O19  O20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 N6
CONECT      H28    1 N10
CONECT      H29    1 O17
END   
HET    57F             59
HETNAM     57F 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphen
HETNAM   2 57F yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
FORMUL      57F    C21 H29 N3 O5 S1

RESIDUE   57G     57
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H1
CONECT      C7     3 C3   C8   N6
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     3 C7   C2   C4
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C26  N6
CONECT      C8     3 C7   N10  O9
CONECT      C24    4 C25  N21  H7   H8
CONECT      C25    4 C24  H9   H10  H11
CONECT      C27    3 C4   O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  O1   H12  H13
CONECT      C15    3 C14  C16  H14
CONECT      C14    3 C15  C13  H15
CONECT      C16    3 C11  C15  O17
CONECT      C13    3 C12  C14  S18
CONECT      C26    4 C5   H16  H17  H18
CONECT      C23    4 C22  H19  H20  H21
CONECT      C22    4 C23  N21  H22  H23
CONECT      N6     3 C7   C5   H24
CONECT      N10    3 C11  C8   H25
CONECT      N21    3 C24  C22  S18
CONECT      O9     1 C8
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      O17    2 C16  H26
CONECT      S18    4 C13  N21  O19  O20
CONECT      O1     2 C29  H27
CONECT      H1     1 C12
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 N6
CONECT      H25    1 N10
CONECT      H26    1 O17
CONECT      H27    1 O1
END   
HET    57G             57
HETNAM     57G N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hyd
HETNAM   2 57G roxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
FORMUL      57G    C20 H27 N3 O6 S1

RESIDUE   57H     14
CONECT      PAG    4 OAD  OAB  CAF  O1
CONECT      OAD    2 PAG  H1
CONECT      OAB    1 PAG
CONECT      CAF    4 PAG  H2   H3   C1
CONECT      O1     2 PAG  H5
xxCONECT      H1     1 OAD
CONECT      H2     1 CAF
CONECT      H3     1 CAF
xxCONECT      H5     1 O1
CONECT      C1     3 CAF  C2   H4
CONECT      C2     3 C1   H6   H7
CONECT      H4     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
END   
HET    57H             14
HETNAM     57H prop-2-en-1-ylphosphonic acid
FORMUL      57H    C3 H7 O3 P1

RESIDUE   57I     56
CONECT      C4     4 C5   O4   C3   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      OBF    1 NBC
CONECT      NBC    3 OBF  OBG  CBB
CONECT      OBG    1 NBC
CONECT      CBB    3 NBC  CBA  CAW
CONECT      CBA    3 CBB  CAZ  H5
CONECT      CAZ    3 CBA  CAY  H6
CONECT      CAY    3 CAZ  CAX  H7
CONECT      CAX    3 CAY  CAW  H8
CONECT      CAW    3 CBB  CAX  CAV
CONECT      CAV    3 CAW  OBE  O2
CONECT      OBE    1 CAV
CONECT      O2     2 CAV  C2
CONECT      C2     4 O2   C1   C3   H9
CONECT      C1     4 C2   O1   O5   H10
CONECT      O1     2 C1   CAM
CONECT      CAM    4 O1   H11  H12  H13
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H14
CONECT      O4     2 C4   H15
CONECT      C3     4 C4   C2   O3   H16
CONECT      O3     2 C3   CAN
CONECT      CAN    3 O3   OBD  CAO
CONECT      OBD    1 CAN
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  H17
CONECT      CAQ    3 CAP  CAR  H18
CONECT      CAR    3 CAQ  CAU  CAS
CONECT      CAU    4 CAR  H19  H20  H21
CONECT      CAS    3 CAR  CAT  H22
CONECT      CAT    3 CAO  CAS  H23
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 CBA
CONECT      H6     1 CAZ
CONECT      H7     1 CAY
CONECT      H8     1 CAX
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 O6
CONECT      H15    1 O4
CONECT      H16    1 C3
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAS
CONECT      H23    1 CAT
END   
HET    57I             56
HETNAM     57I methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-
HETNAM   2 57I D-talopyranoside
FORMUL      57I    C22 H23 N O10

RESIDUE   57J     55
CONECT      N3     3 C9   C10  C14
CONECT      C4     3 C9   C3   C5
CONECT      N2     2 C8   N1
CONECT      C7     3 C6   C2   N1
CONECT      C6     3 C7   C8   C5
CONECT      C9     3 N3   C4   O1
CONECT      C13    4 C12  C14  H13  H12
CONECT      C20    3 C21  C19  C23
CONECT      C21    3 C20  C22  H19
CONECT      C8     3 N2   C6   H7
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C15  O2   C17
CONECT      C19    3 C20  C18  C24
CONECT      C1     4 C2   H3   H4   H2
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H5
CONECT      C5     3 C4   C6   H6
CONECT      N1     3 N2   C7   H1
CONECT      O1     1 C9
CONECT      C10    4 N3   C11  H9   H8
CONECT      C11    4 C10  C12  H11  H10
CONECT      C12    4 C13  C11  C15  O3
CONECT      C14    4 N3   C13  H14  H15
CONECT      C15    4 C16  C12  H17  H16
CONECT      O2     1 C16
CONECT      C17    3 C18  C16  C22
CONECT      C22    3 C21  C17  O3
CONECT      O3     2 C12  C22
CONECT      C23    4 C20  H21  H20  H22
CONECT      C24    4 C19  H23  H25  H24
CONECT      H13    1 C13
CONECT      H12    1 C13
CONECT      H19    1 C21
CONECT      H7     1 C8
CONECT      H18    1 C18
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H1     1 N1
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H17    1 C15
CONECT      H16    1 C15
CONECT      H21    1 C23
CONECT      H20    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H25    1 C24
CONECT      H24    1 C24
END   
HET    57J             55
HETNAM     57J 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spi
HETNAM   2 57J ro[chromene-2,4'-piperidin]-4(3H)-one
FORMUL      57J    C24 H25 N3 O3

RESIDUE   57K     56
CONECT      N3     3 C9   C10  C14
CONECT      C4     3 C9   C3   C5
CONECT      N2     2 C8   N1
CONECT      C7     3 C6   C2   N1
CONECT      C6     3 C7   C8   C5
CONECT      C9     3 N3   C4   O1
CONECT      C13    4 C12  C14  H13  H12
CONECT      C20    4 C18  H24  H23  H25
CONECT      C21    4 C18  H27  H26  H28
CONECT      C8     3 N2   C6   H7
CONECT      C18    4 C20  C21  C19  O3
CONECT      C16    4 C12  N4   H18  H19
CONECT      C19    4 C18  H21  H22  H20
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H5
CONECT      C5     3 C4   C6   H6
CONECT      N1     3 N2   C7   H1
CONECT      O1     1 C9
CONECT      C10    4 N3   C11  H9   H8
CONECT      C11    4 C10  C12  H11  H10
CONECT      C12    4 C13  C16  C11  C15
CONECT      C14    4 N3   C13  H14  H15
CONECT      C15    4 C12  N4   H17  H16
CONECT      N4     3 C16  C15  C17
CONECT      C17    3 N4   O2   O3
CONECT      O2     1 C17
CONECT      O3     2 C18  C17
CONECT      H13    1 C13
CONECT      H12    1 C13
CONECT      H24    1 C20
CONECT      H23    1 C20
CONECT      H25    1 C20
CONECT      H27    1 C21
CONECT      H26    1 C21
CONECT      H28    1 C21
CONECT      H7     1 C8
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H20    1 C19
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H1     1 N1
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H17    1 C15
CONECT      H16    1 C15
END   
HET    57K             56
HETNAM     57K tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-d
HETNAM   2 57K iazaspiro[3.5]nonane-2-carboxylate
FORMUL      57K    C21 H28 N4 O3

RESIDUE   57L     65
CONECT      N3     3 C9   C10  C14
CONECT      C4     3 C9   C3   C5
CONECT      N2     2 C8   N1
CONECT      C7     3 C6   C2   N1
CONECT      C6     3 C7   C8   C5
CONECT      C9     3 N3   C4   O1
CONECT      C13    4 C12  C14  H12  H13
CONECT      C20    4 C21  O3   H25  H24
CONECT      C21    4 C20  C22  C23  C24
CONECT      C8     3 N2   C6   H7
CONECT      C18    4 C17  H21  H22  H23
CONECT      C16    4 C15  N4   H18  H19
CONECT      C19    3 N4   O2   O3
CONECT      C1     4 C2   H3   H4   H2
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H5
CONECT      C5     3 C4   C6   H6
CONECT      N1     3 N2   C7   H1
CONECT      O1     1 C9
CONECT      C10    4 N3   C11  H8   H9
CONECT      C11    4 C10  C12  H11  H10
CONECT      C12    4 C13  C11  C15  C17
CONECT      C14    4 N3   C13  H14  H15
CONECT      C15    4 C16  C12  H16  H17
CONECT      N4     3 C16  C19  C17
CONECT      C17    4 C18  C12  N4   H20
CONECT      O2     1 C19
CONECT      O3     2 C20  C19
CONECT      C22    4 C21  H28  H27  H26
CONECT      C23    4 C21  H29  H30  H31
CONECT      C24    4 C21  H32  H34  H33
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H25    1 C20
CONECT      H24    1 C20
CONECT      H7     1 C8
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H1     1 N1
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H20    1 C17
CONECT      H28    1 C22
CONECT      H27    1 C22
CONECT      H26    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H34    1 C24
CONECT      H33    1 C24
END   
HET    57L             65
HETNAM     57L 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazo
HETNAM   2 57L l-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylat
HETNAM   3 57L e
FORMUL      57L    C24 H34 N4 O3

RESIDUE   57M    125
CONECT      C10    4 C09  C11  H1   H2
CONECT      N12    3 C13  C11  H3
CONECT      C13    4 N12  C14  C40  H5
CONECT      C21    4 C22  C16  O24  H6
CONECT      C22    4 C21  C18  O23  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C04  H11
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    4 C02  C05  H15  H16
CONECT      C05    4 C04  C06  N43  H17
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H18
CONECT      C09    4 C10  N08  H19  H20
CONECT      C11    4 C10  N12  H21  H22
CONECT      C14    4 C13  O15  C25  H23
CONECT      O15    2 C14  C16
CONECT      C16    4 C21  O15  O17  H24
CONECT      O17    2 C16  C18
CONECT      C18    4 C22  O17  C19  H25
CONECT      C19    4 C18  N20  H26  H27
CONECT      N20    3 C19  H28  H29
CONECT      O23    2 C22  H31
CONECT      O24    2 C21  H32
CONECT      C25    4 C14  O26  C36  H33
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  N28  C37  H34
CONECT      N28    3 C27  C29  C34
CONECT      C29    3 N28  N30  O33
CONECT      N30    3 C29  C31  H35
CONECT      C31    3 N30  O32  C35
CONECT      O32    1 C31
CONECT      O33    1 C29
CONECT      C34    3 N28  C35  H36
CONECT      C35    3 C31  C34  H37
CONECT      C36    4 C25  C37  O39  H38
CONECT      C37    4 C27  C36  O38  H39
CONECT      O38    2 C37  H40
CONECT      O39    2 C36  H41
CONECT      C40    3 C13  O41  O42
CONECT      O41    2 C40  H42
CONECT      O42    1 C40
CONECT      N43    3 C05  C44  H43
CONECT      C44    3 N43  O45  C46
CONECT      O45    1 C44
CONECT      C46    4 C44  N47  C58  H44
CONECT      N47    3 C46  C48  H45
CONECT      C48    3 N47  O49  N50
CONECT      O49    1 C48
CONECT      N50    3 C48  C51  H46
CONECT      C51    4 N50  C52  C55  H47
CONECT      C52    4 C51  C53  C54  H48
CONECT      C53    4 C52  H49  H50  H51
CONECT      C54    4 C52  H52  H53  H54
CONECT      C55    3 C51  O56  O57
CONECT      O56    1 C55
CONECT      O57    2 C55  H55
CONECT      C58    4 C46  N59  C63  H56
CONECT      N59    3 C58  C60  H57
CONECT      C60    3 N59  N61  N62
CONECT      N61    2 C60  C64
CONECT      N62    3 C60  H58  H59
CONECT      C63    4 C58  C64  H60  H61
CONECT      C64    4 N61  C63  H62  H63
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 N08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 N20
CONECT      H29    1 N20
CONECT      H31    1 O23
CONECT      H32    1 O24
CONECT      H33    1 C25
CONECT      H34    1 C27
CONECT      H35    1 N30
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C37
CONECT      H40    1 O38
CONECT      H41    1 O39
CONECT      H42    1 O41
CONECT      H43    1 N43
CONECT      H44    1 C46
CONECT      H45    1 N47
CONECT      H46    1 N50
CONECT      H47    1 C51
CONECT      H48    1 C52
CONECT      H49    1 C53
CONECT      H50    1 C53
CONECT      H51    1 C53
CONECT      H52    1 C54
CONECT      H53    1 C54
CONECT      H54    1 C54
CONECT      H55    1 O57
CONECT      H56    1 C58
CONECT      H57    1 N59
CONECT      H58    1 N62
CONECT      H59    1 N62
CONECT      H60    1 C63
CONECT      H61    1 C63
CONECT      H62    1 C64
CONECT      H63    1 C64
END   
HET    57M            125
HETSYN     57M N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-b
HETSYN   2 57M eta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(
HETSYN   3 57M 2,4-dioxo -3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy
HETSYN   4 57M tetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl
HETSYN   5 57M -1-oxopentan-2-yl]am ino}-1-[(4S)-2-amino-3,4,5,6-tetra
HETSYN   6 57M hydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine
HETNAM     57M Muraymycin D2
FORMUL      57M    C37 H61 N11 O16

RESIDUE   57N     40
CONECT      C14    3 N12  N15  S18
CONECT      C11    3 C09  N12  O13
CONECT      C10    3 C09  C19  C23
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  C24
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C03  O08  N25
CONECT      O08    1 C07
CONECT      C09    4 C11  C10  N25  H5
CONECT      N12    3 C14  C11  H6
CONECT      O13    1 C11
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H7
CONECT      C17    3 C16  S18  H8
CONECT      S18    2 C14  C17
CONECT      C19    3 C10  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C10  C22  H13
CONECT      C24    4 C04  N25  H14  H15
CONECT      N25    3 C07  C09  C24
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 N12
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
END   
HET    57N             40
HETNAM     57N (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-
HETNAM   2 57N (1,3-thiazol-2-yl)acetamide
FORMUL      57N    C19 H15 N3 O2 S1

RESIDUE   57O     25
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAB    4 CAK  H4   H5   H6
CONECT      OAE    2 CAL  H12
CONECT      CAM    3 CAG  NAH  CAK
CONECT      OAD    2 CAI  H7
CONECT      OAC    1 CAI
CONECT      CAI    3 OAD  OAC  CAG
CONECT      CAG    4 CAM  CAI  H8   H9
CONECT      NAH    2 CAM  CAL
CONECT      CAL    3 OAE  NAH  CAJ
CONECT      CAJ    3 CAA  CAL  CAN
CONECT      CAN    3 CAJ  OAF  CAK
CONECT      OAF    2 CAN  H10
CONECT      CAK    3 CAB  CAM  CAN
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 OAD
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 OAF
CONECT      H12    1 OAE
END   
HET    57O             25
HETNAM     57O (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
FORMUL      57O    C9 H11 N1 O4

RESIDUE   57P     52
CONECT      C8     3 C7   C13  C9
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C11    3 C10  C12  H4
CONECT      C1     3 C2   C6   H5
CONECT      C21    4 C22  N    H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C24    4 C25  C10  C26  H10
CONECT      C25    4 C24  C26  H11  H12
CONECT      O1     1 C23
CONECT      C23    3 C22  O1   O2
CONECT      O2     2 C23  H13
CONECT      N      3 C21  C14  C13
CONECT      C14    3 N    C15  C7
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C15  C19  H18
CONECT      C7     3 C8   C4   C14
CONECT      C3     3 C2   C4   H19
CONECT      C13    3 C8   N    C12
CONECT      C9     3 C8   C10  H20
CONECT      C10    3 C11  C24  C9
CONECT      C12    3 C11  C13  H21
CONECT      C26    4 C24  C25  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C1
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 O2
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C3
CONECT      H20    1 C9
CONECT      H21    1 C12
CONECT      H22    1 C26
CONECT      H23    1 C26
END   
HET    57P             52
HETNAM     57P 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic a
HETNAM   2 57P cid
FORMUL      57P    C26 H23 N1 O2

RESIDUE   57Q     35
CONECT      O1     1 C17
CONECT      C17    3 O1   O2   C16
CONECT      O2     2 C17  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C15    4 C16  N    H4   H5
CONECT      N      3 C15  C14  C7
CONECT      C14    3 N    C13  C9
CONECT      C13    3 C14  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   C7   H10
CONECT      C7     3 N    C8   C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      H1     1 O2
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C8
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C1
END   
HET    57Q             35
HETNAM     57Q 3-(2-phenyl-1H-indol-1-yl)propanoic acid
FORMUL      57Q    C17 H15 N1 O2

RESIDUE   57R     53
CONECT      O1     2 C10  H1
CONECT      C1     4 O4   H2   H3   H4
CONECT      C2     3 C3   O4   C7
CONECT      N1     3 C11  N2   C8
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      O2     2 C16  C13
CONECT      C5     3 C4   C6   C8
CONECT      O3     1 C16
CONECT      C6     3 C5   C7   H7
CONECT      O4     2 C1   C2
CONECT      C7     3 C2   C6   H8
CONECT      C16    3 O2   O3   N4
CONECT      N4     3 C16  C17  H9
CONECT      C17    4 N4   C18  C19  H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C13    4 O2   C14  C12  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C10  H20  H21
CONECT      C10    4 O1   C15  C9   C11
CONECT      C9     4 C10  H22  H23  H24
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 C13  C11  N3
CONECT      N3     2 C12  N2
CONECT      N2     2 N1   N3
CONECT      C8     4 N1   C5   H25  H26
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 N4
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C8
CONECT      H26    1 C8
END   
HET    57R             53
HETNAM     57R (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-
HETNAM   2 57R tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
FORMUL      57R    C19 H26 N4 O4

RESIDUE   57S     54
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C5     4 C4   O5   C6   H5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   O4   H4
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C2   C7   HN2
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   C17
CONECT      C17    4 O1   C19  C25  H10
CONECT      C19    4 C17  O20  H11  H12
CONECT      O20    2 C19  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H13
CONECT      O23    2 P21  H14
CONECT      O24    1 P21
CONECT      C25    4 C17  C27  O32  H15
CONECT      C27    4 C25  C29  O31  H16
CONECT      C29    4 C27  O30  H17  H18
CONECT      O30    2 C29  H19
CONECT      O31    2 C27  H20
CONECT      O32    2 C25  H21
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
xxCONECT      H13    1 O22
xxCONECT      H14    1 O23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 O30
CONECT      H20    1 O31
CONECT      H21    1 O32
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
END   
HET    57S             54
HETSYN     57S 4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O
HETSYN   2 57S -phosphono-D-ribitol; 4-O-[2-acetamido-2-deoxy-beta-D-g
HETSYN   3 57S lucosyl]-5-O-phosphono-D-ribitol; 4-O-[2-acetamido-2-de
HETSYN   4 57S oxy-D-glucosyl]-5-O-phosphono-D-ribitol; 4-O-[2-acetami
HETSYN   5 57S do-2-deoxy-glucosyl]-5-O-phosphono-D-ribitol
HETNAM     57S 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-pho
HETNAM   2 57S sphono-D-ribitol
FORMUL      57S    C13 H26 N1 O13 P1

RESIDUE   57T     38
CONECT      CAD    3 CAC  CAE  H1
CONECT      CAC    3 CAD  CAB  H2
CONECT      CAB    3 CAC  IAT  CAA
CONECT      IAT    1 CAB
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAG    3 CAE  CAH  H5
CONECT      CAH    3 CAG  CAI  SAJ
CONECT      CAI    3 CAH  OAR  OAQ
CONECT      OAR    1 CAI
CONECT      OAQ    2 CAI  H6
CONECT      SAJ    2 CAH  SAK
CONECT      SAK    2 SAJ  CAL
CONECT      CAL    3 SAK  CAN  CAM
CONECT      CAN    3 CAL  OAP  OAO
CONECT      OAP    2 CAN  H7
CONECT      OAO    1 CAN
CONECT      CAM    3 CAL  CAS  H8
CONECT      CAS    3 CAM  CAU  CAY
CONECT      CAU    3 CAS  CAV  H9
CONECT      CAV    3 CAU  CAW  H10
CONECT      CAW    3 CAV  IAZ  CAX
CONECT      IAZ    1 CAW
CONECT      CAX    3 CAW  CAY  H11
CONECT      CAY    3 CAS  CAX  H12
CONECT      H1     1 CAD
CONECT      H2     1 CAC
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 OAQ
CONECT      H7     1 OAP
CONECT      H8     1 CAM
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAX
CONECT      H12    1 CAY
END   
HET    57T             38
HETNAM     57T (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-e
HETNAM   2 57T noic acid]
FORMUL      57T    C18 H12 I2 O4 S2

RESIDUE   57U     32
CONECT      C8     3 N13  S7   N9
CONECT      C6     3 C5   C10  S7
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   N1   H3
CONECT      N1     3 C5   C2   H4
CONECT      C10    3 C6   C11  N9
CONECT      C14    3 O18  N15  N13
CONECT      C11    4 C10  O12  H5   H6
CONECT      O18    1 C14
CONECT      N15    3 C14  C16  H7
CONECT      C16    4 N15  C17  H8   H9
CONECT      C17    4 C16  H10  H11  H12
CONECT      N13    3 C8   C14  H13
CONECT      S7     2 C8   C6
CONECT      N9     2 C8   C10
CONECT      O12    2 C11  H14
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 N1
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 N15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 N13
CONECT      H14    1 O12
END   
HET    57U             32
HETNAM     57U 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thi
HETNAM   2 57U azol-2-yl]urea
FORMUL      57U    C11 H14 N4 O2 S1

RESIDUE   57V     41
CONECT      O      1 C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C8     3 C7   C9   C12
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C13  N3
CONECT      C4     3 N2   S    N3
CONECT      C3     3 O    N1   N2
CONECT      C2     4 C1   N1   H6   H7
CONECT      N1     3 C3   C2   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C14    3 C13  N5   C15
CONECT      N2     3 C4   C3   H11
CONECT      C13    3 C5   C14  S
CONECT      C12    3 C8   N4   H12
CONECT      C11    3 C10  N4   H13
CONECT      S      2 C4   C13
CONECT      N5     3 C14  C17  H14
CONECT      C17    3 N5   C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      N3     2 C5   C4
CONECT      N4     2 C12  C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 N5
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C15
END   
HET    57V             41
HETNAM     57V 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol
HETNAM   2 57V -2-yl)-1,3-thiazol-2-yl}urea
FORMUL      57V    C17 H17 N5 O1 S1

RESIDUE   57W     45
CONECT      O      1 C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C8     3 C9   N4   H4
CONECT      C7     3 C6   C4   N4
CONECT      C6     3 C7   C10  N3
CONECT      C5     3 C4   N3   H5
CONECT      C4     3 C7   C5   N2
CONECT      C3     3 O    N1   N2
CONECT      C2     4 C1   N1   H6   H7
CONECT      N1     3 C3   C2   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C6   C9   H9
CONECT      C14    3 C13  C15  H10
CONECT      N2     3 C4   C3   H11
CONECT      C13    3 C14  N5   H12
CONECT      C12    3 C11  N5   H13
CONECT      C11    3 C9   C12  C15
CONECT      N4     2 C8   C7
CONECT      C15    3 C14  C11  H14
CONECT      N5     2 C13  C12
CONECT      N3     3 C6   C5   C16
CONECT      C16    3 N3   N6   C17
CONECT      N6     2 C16  C20
CONECT      C20    3 N6   C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N1
CONECT      H9     1 C10
CONECT      H10    1 C14
CONECT      H11    1 N2
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C15
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C17
END   
HET    57W             45
HETNAM     57W 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo
HETNAM   2 57W [3,2-b]pyridin-3-yl]urea
FORMUL      57W    C20 H18 N6 O1

RESIDUE   57X     39
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C5   N3   N7
CONECT      C2     3 C1   O24  N3
CONECT      C9     3 C5   C10  N8
CONECT      C10    3 C9   C14  S11
CONECT      C14    3 C10  N13  H3
CONECT      C12    3 N13  S11  C15
CONECT      O24    1 C2
CONECT      N3     3 C4   C2   C21
CONECT      C21    4 N3   C22  H4   H5
CONECT      C22    4 C21  C23  H6   H7
CONECT      C23    4 C22  H8   H9   H10
CONECT      N7     3 C4   N8   H11
CONECT      N8     2 C9   N7
CONECT      N13    2 C14  C12
CONECT      S11    2 C10  C12
CONECT      C15    3 C12  C20  C16
CONECT      C20    3 C15  C19  H12
CONECT      C19    3 C20  C18  H13
CONECT      C18    3 C19  N17  H14
CONECT      N17    2 C18  C16
CONECT      C16    3 C15  N17  H15
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C14
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 N7
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C16
END   
HET    57X             39
HETNAM     57X 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihy
HETNAM   2 57X dro-6H-pyrazolo[3,4-b]pyridin-6-one
FORMUL      57X    C17 H15 N5 O1 S1

RESIDUE   57Y     44
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  H2
CONECT      C15    3 C14  C16  H3
CONECT      C18    3 C14  N    H4
CONECT      C10    3 C9   N11  H5
CONECT      C19    3 C20  C5   C8
CONECT      C14    3 C15  C18  C12
CONECT      C4     3 C5   C22  C3
CONECT      C5     3 C19  C4   N6
CONECT      C22    3 C21  C4   O23
CONECT      C16    3 C15  CA   O17
CONECT      C8     3 C19  C9   N7
CONECT      C9     3 C10  C8   S13
CONECT      CA     3 C16  C    N
CONECT      C12    3 C14  N11  S13
CONECT      C      3 CA   OXT  O
CONECT      C1     4 C2   H6   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 C1   C3   H11  H12
CONECT      N      2 C18  CA
CONECT      N11    2 C10  C12
CONECT      N7     3 C8   N6   H13
CONECT      N6     2 C5   N7
CONECT      OXT    1 C
CONECT      O23    2 C22  H14
CONECT      O17    2 C16  H15
CONECT      O      2 C    H16
CONECT      S13    2 C9   C12
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C15
CONECT      H4     1 C18
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 N7
CONECT      H14    1 O23
CONECT      H15    1 O17
CONECT      H16    1 O
END   
HET    57Y             44
HETNAM     57Y 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3
HETNAM   2 57Y -thiazol-2-yl]pyridine-2-carboxylic acid
FORMUL      57Y    C19 H16 N4 O4 S1

RESIDUE   57Z     51
CONECT      OAC    1 CAY
CONECT      CAY    3 OAC  NAR  CAX
CONECT      NAR    3 CAY  CBA  H1
CONECT      CBA    3 NAR  CAV  CAZ
CONECT      CAV    3 CBA  CAB  CAK
CONECT      CAB    4 CAV  H2   H3   H4
CONECT      CAK    3 CAV  CAT  H5
CONECT      CAT    3 CAK  CAA  CAL
CONECT      CAA    4 CAT  H6   H7   H8
CONECT      CAL    3 CAT  CAZ  H9
CONECT      CAZ    3 CBA  CAL  CAM
CONECT      CAM    3 CAZ  CAX  H10
CONECT      CAX    3 CAY  CAM  CAP
CONECT      CAP    4 CAX  NBB  H11  H12
CONECT      NBB    3 CAP  CAO  CAS
CONECT      CAO    4 NBB  CAN  H13  H14
CONECT      CAN    4 CAO  OAD  H15  H16
CONECT      OAD    2 CAN  H17
CONECT      CAS    3 NBB  SAF  NAQ
CONECT      SAF    1 CAS
CONECT      NAQ    3 CAS  CAW  H18
CONECT      CAW    3 NAQ  CAI  CAJ
CONECT      CAI    3 CAW  CAG  H19
CONECT      CAG    3 CAI  CAU  H20
CONECT      CAU    3 CAG  OAE  CAH
CONECT      OAE    2 CAU  H21
CONECT      CAH    3 CAU  CAJ  H22
CONECT      CAJ    3 CAW  CAH  H23
CONECT      H1     1 NAR
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAK
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 OAD
CONECT      H18    1 NAQ
CONECT      H19    1 CAI
CONECT      H20    1 CAG
CONECT      H21    1 OAE
CONECT      H22    1 CAH
CONECT      H23    1 CAJ
END   
HET    57Z             51
HETNAM     57Z 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]
HETNAM   2 57Z -1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
FORMUL      57Z    C21 H23 N3 O3 S1

RESIDUE   580     38
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C15
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   C6
CONECT      C5     3 C1   N4   C8
CONECT      C6     4 N4   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C5   C7   H81  H82
CONECT      C15    3 C2   C26  N30
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F34
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C26    3 C15  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  C35
CONECT      N30    2 C15  C29
CONECT      F34    1 C19
CONECT      C35    4 C29 H351 H352 H353
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    580             38
HETNAM     580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO
HETNAM   2 580 -4H-PYRROLO[1,2-B]PYRAZOLE
FORMUL      580    C18 H16 F1 N3

RESIDUE   581     32
CONECT      O5     1 C12
CONECT      C12    3 O5   C13  N3
CONECT      C13    4 C12  H1   H2   H3
CONECT      N3     3 C12  C3   H4
CONECT      C3     3 N3   C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H8
CONECT      C7     3 C5   N2   N1
CONECT      N2     3 C7   C10  H12
CONECT      C10    3 N2   O1   C9
CONECT      O1     1 C10
CONECT      C9     3 C10  O2   C8
CONECT      O2     2 C9   H9
CONECT      C8     3 C9   N1   C11
CONECT      N1     2 C7   C8
CONECT      C11    3 C8   O3   O4
CONECT      O3     2 C11  H11
CONECT      O4     1 C11
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 O2
CONECT      H11    1 O3
CONECT      H12    1 N2
END   
HET    581             32
HETNAM     581 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropy
HETNAM   2 581 rimidine-4-carboxylic acid
FORMUL      581    C13 H11 N3 O5

RESIDUE   582     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    3 C3   C12  C18
CONECT      C12    3 N11  C13  O2
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C4   C13  N1
CONECT      O2     1 C12
CONECT      C18    4 N11  C7  H181 H182
CONECT      N1     3 C14  N2   HN1
CONECT      C23    3 C13  C9   N2
CONECT      C9     4 C23  H91  H92  H93
CONECT      N2     2 N1   C23
CONECT      C7     4 C18  H71  H72  H73
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    582             30
HETNAM     582 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN
HETNAM   2 582 -4-ONE
FORMUL      582    C13 H13 N3 O1

RESIDUE   583     31
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N1
CONECT      C3     3 C1   C6   C7
CONECT      O1     2 C14  H1
CONECT      O2     2 C15  H2
CONECT      C11    3 C14  C7   H3
CONECT      C12    3 C15  C8   H4
CONECT      C13    3 C15  C9   H5
CONECT      C14    3 O1   C11  C10
CONECT      C15    3 O2   C12  C13
CONECT      C4     3 C1   N2   H6
CONECT      C5     3 C2   C8   C9
CONECT      N1     2 C2   N2
CONECT      C6     3 C3   C10  H8
CONECT      C7     3 C3   C11  H9
CONECT      N2     3 C4   N1   H7
CONECT      C8     3 C12  C5   H10
CONECT      C9     3 C13  C5   H11
CONECT      C10    3 C14  C6   H12
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H7     1 N2
END   
HET    583             31
HETNAM     583 4,4'-(1H-pyrazole-3,4-diyl)diphenol
FORMUL      583    C15 H12 N2 O2

RESIDUE   584     51
CONECT      C1     3 N1   N2   N3
CONECT      C2     3 C3   N2   N4
CONECT      C3     3 C2   C4   N5
CONECT      O1     1 C9
CONECT      O2     2 C17  H1
CONECT      C11    4 C7   H2   H3   H4
CONECT      C12    4 C7   H5   H6   H7
CONECT      C13    4 N5   H8   H9   H10
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  F1
CONECT      C17    3 O2   C16  C18
CONECT      C18    3 C17  C19  F2
CONECT      C19    3 C14  C18  H12
CONECT      N1     2 C1   C4
CONECT      N2     2 C1   C2
CONECT      C4     3 C3   N1   H13
CONECT      N3     3 C1   C14  H14
CONECT      N4     3 C2   C5   C8
CONECT      C5     4 N4   C6   H15  H16
CONECT      C6     4 C5   C7   H17  H18
CONECT      C7     4 C11  C12  C6   H19
CONECT      C8     4 N4   C9   C10  H20
CONECT      C9     3 O1   C8   N5
CONECT      N5     3 C3   C13  C9
CONECT      C10    4 C8   H21  H22  H23
CONECT      F1     1 C16
CONECT      F2     1 C18
CONECT      H1     1 O2
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C19
CONECT      H13    1 C4
CONECT      H14    1 N3
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C10
END   
HET    584             51
HETNAM     584 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth
HETNAM   2 584 yl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
FORMUL      584    C19 H23 F2 N5 O2

RESIDUE   585     57
CONECT      N1     3 C3   C5   HN1
CONECT      N2     2 C4   C7
CONECT      C3     3 N1   N6   C13
CONECT      C4     3 N2   N10  C11
CONECT      C5     3 N1   C9   O23
CONECT      N6     2 C3   C14
CONECT      C7     3 N2   N17  N21
CONECT      O8     2 C9   C13
CONECT      C9     4 C5   O8   C30  C31
CONECT      N10    3 C4   C14 HN10
CONECT      C11    3 C4   C22  F25
CONECT      C12    3 C15  C16  O27
CONECT      C13    3 C3   O8   C24
CONECT      C14    3 N6   N10  C26
CONECT      C15    3 C12  C19  O29
CONECT      C16    3 C12  C20  O28
CONECT      N17    2 C7   C22
CONECT      C18    3 C19  C20  N21
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C16  C18  H20
CONECT      N21    3 C7   C18 HN21
CONECT      C22    3 C11  N17  H22
CONECT      O23    1 C5
CONECT      C24    3 C13  C26  H24
CONECT      F25    1 C11
CONECT      C26    3 C14  C24  H26
CONECT      O27    2 C12  C32
CONECT      O28    2 C16  C33
CONECT      O29    2 C15  C34
CONECT      C30    4 C9   H30 H30A H30B
CONECT      C31    4 C9   H31 H31A H31B
CONECT      C32    4 O27  H32 H32A H32B
CONECT      C33    4 O28  H33 H33A H33B
CONECT      C34    4 O29  H34 H34A H34B
CONECT      HN1    1 N1
CONECT     HN10    1 N10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    585             57
HETNAM     585 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin
HETNAM   2 585 -4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3
HETNAM   3 585 (4H)-one
FORMUL      585    C22 H23 F1 N6 O5

RESIDUE   586    111
CONECT      O6     1 C34
CONECT      C34    3 O6   N4   C30
CONECT      N4     3 C34  C35  HN4
CONECT      C35    4 N4   C36  C37  H35
CONECT      C36    3 C35  C42  C38
CONECT      C42    3 C36  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C36  C39  H38
CONECT      C37    4 C35  H37 H37A H37B
CONECT      C30    3 C34  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N5   C33
CONECT      N5     3 C32  S    C43
CONECT      S      4 N5   O8   C44  O7
CONECT      O8     1 S
CONECT      C44    4 S    H44 H44A H44B
CONECT      O7     1 S
CONECT      C43    4 N5   H43 H43A H43B
CONECT      C33    3 C32  C27  H33
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C33  C29  C28
CONECT      C28    3 C27  O5   N1
CONECT      O5     1 C28
CONECT      N1     3 C28  C5   HN1
CONECT      C5     4 N1   C6   C1   H5
CONECT      C6     4 C5   O2   H6   H6A
CONECT      O2     2 C6   C21
CONECT      C21    3 O2   C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  F54  C24
CONECT      F54    1 C25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  F55  C22
CONECT      F55    1 C23
CONECT      C22    3 C21  C23  H22
CONECT      C1     4 C5   O1   C3   H1
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C2     4 C3   O9   C4   H2
CONECT      O9     2 C2   C45
CONECT      C45    4 O9   H45 H45A H45B
CONECT      C4     3 C2   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C8   HN2
CONECT      C8     4 N2   C10  C9   H8
CONECT      C10    4 C8   C12  C11  H10
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C9     3 C8   O4   N3
CONECT      O4     1 C9
CONECT      N3     3 C9   C13  HN3
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      HN4    1 N4
CONECT      H35    1 C35
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H31    1 C31
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    586            111
HETSYN     586 N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylprop
HETSYN   2 586 yl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-m
HETSYN   3 586 ethoxy-5- oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'
HETSYN   4 586 -[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
HETNAM     586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,
HETNAM   2 586 5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-
HETNAM   3 586 (METHANES ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOP
HETNAM   4 586 HTHALAMIDE
FORMUL      586    C43 H51 F2 N5 O9 S1

RESIDUE   587    143
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61 H62A
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  O13  H18
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      C58    3 C59  C60  O12
CONECT      C59    3 C58  C62  H59
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C63  C64
CONECT      C62    3 C59  C63  H62
CONECT      C63    3 C61  C62  N65
CONECT      C64    3 C61  C66  H64
CONECT      N65    3 C63  C66  C67
CONECT      C66    3 C64  N65  H66
CONECT      C67    4 N65 H671 H672 H673
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32  C58
CONECT      O13    2 C18 HO13
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO13    1 O13
END   
HET    587            143
HETSYN     587 L-709,587
HETNAM     587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN
FORMUL      587    C52 H76 N2 O13

RESIDUE   588     73
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C2   C26
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C17
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O1   N3
CONECT      O1     1 C19
CONECT      N3     3 C19 HN31 HN32
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   S1   HN1
CONECT      S1     4 N1   O4   O2   C20
CONECT      O4     1 S1
CONECT      O2     1 S1
CONECT      C20    4 S1  H201 H202 H203
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  C16 H141 H142
CONECT      C16    4 C14 H161 H162 H163
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 O10
END   
HET    588             73
HETSYN     588 COMPOUND 17
HETNAM     588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-P
HETNAM   2 588 ENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACI
HETNAM   3 588 D
FORMUL      588    C27 H32 N4 O9 S1

RESIDUE   589     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      N11    3 C8   C12  C15
CONECT      C12    3 N11  N13  C23
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C15  C17
CONECT      C15    3 N11  N14  O16
CONECT      O16    1 C15
CONECT      C17    4 N14  C18  C22  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  O20  H19 H19A
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C17  C21  H22 H22A
CONECT      C23    3 C12  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  N29
CONECT      C28    3 C23  C27  H28
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C35  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C30  C34  H35 H35A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
END   
HET    589             66
HETNAM     589 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2
HETNAM   2 589 -(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazo
HETNAM   3 589 l-3-one
FORMUL      589    C28 H31 N5 O2

RESIDUE   58A    153
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAC  NAH
CONECT      NAC    2 CAB  CAD
CONECT      CAD    3 NAC  NAE  CAF
CONECT      NAE    3 CAD  H1   H2
CONECT      CAF    3 CAD  CAG  H3
CONECT      CAG    3 CAF  NAH  H4
CONECT      NAH    3 CAB  CAG  C1'
CONECT      C1'    4 NAH  O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      C4'    4 O4'  C3'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PAR
CONECT      PAR    4 O5'  OAT  OAS  OAU
CONECT      OAT    1 PAR
CONECT      OAS    2 PAR  H13
CONECT      OAU    2 PAR  PAV
CONECT      PAV    4 OAU  OAX  OAW  OAY
CONECT      OAX    1 PAV
CONECT      OAW    2 PAV  H14
CONECT      OAY    2 PAV  CAZ
CONECT      CAZ    4 OAY  CBA  H15  H16
CONECT      CBA    4 CAZ  OBB  CBC  H17
CONECT      OBB    2 CBA  CBU
CONECT      CBU    3 OBB  OCK  CBV
CONECT      OCK    1 CBU
CONECT      CBV    4 CBU  CBW  H18  H19
CONECT      CBW    4 CBV  CBX  H20  H21
CONECT      CBX    4 CBW  CBY  H22  H23
CONECT      CBY    4 CBX  CBZ  H24  H25
CONECT      CBZ    4 CBY  CCA  H26  H27
CONECT      CCA    4 CBZ  CCB  H28  H29
CONECT      CCB    4 CCA  CCC  H30  H31
CONECT      CCC    3 CCB  CCD  H32
CONECT      CCD    3 CCC  CCE  H34
CONECT      CCE    4 CCD  CCF  H36  H37
CONECT      CCF    4 CCE  CCG  H38  H39
CONECT      CCG    4 CCF  CCH  H40  H41
CONECT      CCH    4 CCG  CCI  H42  H43
CONECT      CCI    4 CCH  CCJ  H44  H45
CONECT      CCJ    4 CCI  H46  H47  C1
CONECT      CBC    4 CBA  OBD  H49  H50
CONECT      OBD    2 CBC  CBE
CONECT      CBE    3 OBD  OCL  CBF
CONECT      OCL    1 CBE
CONECT      CBF    4 CBE  CBG  H51  H52
CONECT      CBG    4 CBF  CBH  H53  H54
CONECT      CBH    4 CBG  CBI  H55  H56
CONECT      CBI    4 CBH  CBJ  H57  H58
CONECT      CBJ    4 CBI  CBK  H59  H60
CONECT      CBK    4 CBJ  CBL  H61  H62
CONECT      CBL    4 CBK  CBM  H63  H64
CONECT      CBM    3 CBL  CBN  H65
CONECT      CBN    3 CBM  CBO  H67
CONECT      CBO    4 CBN  CBP  H69  H70
CONECT      CBP    4 CBO  CBQ  H71  H72
CONECT      CBQ    4 CBP  CBR  H73  H74
CONECT      CBR    4 CBQ  CBS  H75  H76
CONECT      CBS    4 CBR  CBT  H77  H78
CONECT      CBT    4 CBS  H79  H80  C3
CONECT      H1     1 NAE
CONECT      H2     1 NAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 OAS
xxCONECT      H14    1 OAW
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 CBA
CONECT      H18    1 CBV
CONECT      H19    1 CBV
CONECT      H20    1 CBW
CONECT      H21    1 CBW
CONECT      H22    1 CBX
CONECT      H23    1 CBX
CONECT      H24    1 CBY
CONECT      H25    1 CBY
CONECT      H26    1 CBZ
CONECT      H27    1 CBZ
CONECT      H28    1 CCA
CONECT      H29    1 CCA
CONECT      H30    1 CCB
CONECT      H31    1 CCB
CONECT      H32    1 CCC
CONECT      H34    1 CCD
CONECT      H36    1 CCE
CONECT      H37    1 CCE
CONECT      H38    1 CCF
CONECT      H39    1 CCF
CONECT      H40    1 CCG
CONECT      H41    1 CCG
CONECT      H42    1 CCH
CONECT      H43    1 CCH
CONECT      H44    1 CCI
CONECT      H45    1 CCI
CONECT      H46    1 CCJ
CONECT      H47    1 CCJ
CONECT      H49    1 CBC
CONECT      H50    1 CBC
CONECT      H51    1 CBF
CONECT      H52    1 CBF
CONECT      H53    1 CBG
CONECT      H54    1 CBG
CONECT      H55    1 CBH
CONECT      H56    1 CBH
CONECT      H57    1 CBI
CONECT      H58    1 CBI
CONECT      H59    1 CBJ
CONECT      H60    1 CBJ
CONECT      H61    1 CBK
CONECT      H62    1 CBK
CONECT      H63    1 CBL
CONECT      H64    1 CBL
CONECT      H65    1 CBM
CONECT      H67    1 CBN
CONECT      H69    1 CBO
CONECT      H70    1 CBO
CONECT      H71    1 CBP
CONECT      H72    1 CBP
CONECT      H73    1 CBQ
CONECT      H74    1 CBQ
CONECT      H75    1 CBR
CONECT      H76    1 CBR
CONECT      H77    1 CBS
CONECT      H78    1 CBS
CONECT      H79    1 CBT
CONECT      H80    1 CBT
CONECT      C1     4 CCJ  C2   H33  H35
CONECT      C2     4 C1   H48  H66  H68
CONECT      C3     4 CBT  C4   H81  H82
CONECT      C4     4 C3   H83  H84  H85
CONECT      H33    1 C1
CONECT      H35    1 C1
CONECT      H48    1 C2
CONECT      H66    1 C2
CONECT      H68    1 C2
CONECT      H81    1 C3
CONECT      H82    1 C3
CONECT      H83    1 C4
CONECT      H84    1 C4
CONECT      H85    1 C4
END   
HET    58A            153
HETSYN     58A cytidinediphosphate-dioleoylglycerol; CDP-1,2-dioleoyl-
HETSYN   2 58A sn-glycerol
HETNAM     58A 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]p
HETNAM   2 58A ropoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cyti
HETNAM   3 58A dine
FORMUL      58A    C48 H85 N3 O15 P2

RESIDUE   58B     30
CONECT      C10    4 C06  C11  H1   H2
CONECT      N01    3 C02  H3   H4
CONECT      C02    4 N01  C03  C04  H6
CONECT      C03    4 C02  H7   H8   H9
CONECT      C04    3 C02  N05  O15
CONECT      N05    3 C04  C06  H10
CONECT      C06    4 C10  N05  C07  H11
CONECT      C07    3 C06  N08  O09
CONECT      N08    3 C07  H12  H13
CONECT      O09    1 C07
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H16
CONECT      O15    1 C04
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N01
CONECT      H4     1 N01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 N05
CONECT      H11    1 C06
CONECT      H12    1 N08
CONECT      H13    1 N08
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 O14
END   
HET    58B             30
HETNAM     58B L-alanyl-D-alpha-glutamine
FORMUL      58B    C8 H15 N3 O4

RESIDUE   58C     49
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   N1   C8
CONECT      C3     3 C1   N2   H1
CONECT      C4     3 N2   N1   N3
CONECT      C5     3 C6   C7   H2
CONECT      C6     3 C5   C8   H3
CONECT      C7     3 C1   C5   H4
CONECT      C20    3 C18  C19  N5
CONECT      C21    3 N4   N5   H5
CONECT      N2     2 C3   C4
CONECT      O1     2 C8   C10
CONECT      N1     2 C2   C4
CONECT      C8     3 C2   C6   O1
CONECT      C9     4 C10  C11  H6   H7
CONECT      C10    4 O1   C9   C14  H8
CONECT      C11    4 C9   C12  H9   H10
CONECT      C12    4 C11  C13  O2   H11
CONECT      C13    4 C12  C14  H12  H13
CONECT      C14    4 C10  C13  H14  H15
CONECT      C15    3 C16  C17  H16
CONECT      N3     3 C4   C16  H17
CONECT      C16    3 C15  N3   C19
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C20  C17  N4
CONECT      C19    3 C20  C16  H19
CONECT      N4     3 C21  C18  H20
CONECT      N5     2 C20  C21
CONECT      O2     2 C12  H22
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C21
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 N3
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 N4
CONECT      H22    1 O2
END   
HET    58C             49
HETNAM     58C cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]ox
HETNAM   2 58C y}cyclohexanol
FORMUL      58C    C21 H21 N5 O2

RESIDUE   58D     41
CONECT      C4     3 C3   O5   N6
CONECT      C7     4 C8   C15  N6   H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C7   O16  N17
CONECT      C20    3 C19  C1   H6
CONECT      C22    4 O21  H7   H8   H9
CONECT      O21    2 C22  C12
CONECT      C12    3 C13  O21  C11
CONECT      C11    3 C10  C12  H10
CONECT      C14    3 C13  C9   H11
CONECT      C9     3 C8   C10  C14
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H12
CONECT      C18    3 N17  C19  C3
CONECT      C19    3 C20  C18  H13
CONECT      C1     3 C20  C2   H14
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C4   C18  C2
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C23
CONECT      C23    4 N6   H16  H17  H18
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 N17
CONECT      H13    1 C19
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
END   
HET    58D             41
HETNAM     58D (3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-be
HETNAM   2 58D nzodiazepine-2,5-dione
FORMUL      58D    C18 H18 N2 O3

RESIDUE   58E     47
CONECT      O16    2 C3   H1
CONECT      C3     3 O16  C4   C2
CONECT      C4     4 C3   C17  C5   H2
CONECT      C17    4 C4   H3   H4   H5
CONECT      C5     4 C4   C6   C10  H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C20  N12
CONECT      C20    3 C13  C25  C21
CONECT      C25    3 C20  C24  H11
CONECT      C24    3 C25  C23  H12
CONECT      C23    3 C24  N22  H13
CONECT      N22    2 C23  C21
CONECT      C21    3 C20  N22  H14
CONECT      N12    3 C13  C19  N11
CONECT      C19    4 N12  H15  H16  H17
CONECT      N11    2 N12  C9
CONECT      C9     3 C8   N11  C10
CONECT      C10    4 C5   C9   C18  C1
CONECT      C18    4 C10  H18  H19  H20
CONECT      C1     4 C10  C2   H21  H22
CONECT      C2     3 C3   C1   C14
CONECT      C14    2 C2   N15
CONECT      N15    1 C14
CONECT      H1     1 O16
CONECT      H2     1 C4
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C21
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C1
CONECT      H22    1 C1
END   
HET    58E             47
HETNAM     58E (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl
HETNAM   2 58E )-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carboni
HETNAM   3 58E trile
FORMUL      58E    C20 H22 N4 O1

RESIDUE   58F     55
CONECT      C      3 C2   C4   I
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H1
CONECT      C3     3 C1   C2   H2
CONECT      C4     3 C    C5   H3
CONECT      C5     3 C1   C4   H4
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H7
CONECT      N1     3 C6   C7   H8
CONECT      N2     2 C6   C8
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  N3   C19
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  N5
CONECT      N3     3 C13  C14  H12
CONECT      N4     2 C13  C15
CONECT      C19    3 C14  C18  H14
CONECT      N5     3 C18  C20  C23
CONECT      N6     3 C21  C22  C24
CONECT      C20    4 N5   C21  H16  H17
CONECT      C21    4 N6   C20  H18  H19
CONECT      C22    4 N6   C23  H20  H21
CONECT      C23    4 N5   C22  H22  H23
CONECT      C24    4 N6   H24  H25  H26
CONECT      I      1 C
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 N1
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 N3
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
END   
HET    58F             55
HETSYN     58F 2'-(4-iodophenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5
HETSYN   2 58F '-bibenzimidazole
HETNAM     58F p-iodo Hoechst
FORMUL      58F    C25 H23 I1 N6

RESIDUE   58G     40
CONECT      C17    3 C16  C18  H1
CONECT      C16    3 C17  C15  H2
CONECT      C18    3 C17  C19  H3
CONECT      C5     3 C6   C4   H4
CONECT      C15    3 C16  C14  H5
CONECT      C19    3 C18  C14  H6
CONECT      C6     3 C5   C7   H7
CONECT      C21    3 C4   N20  H8
CONECT      C4     3 C5   C21  C2
CONECT      C14    3 C15  C19  C12
CONECT      C7     3 C6   N20  N8
CONECT      C2     3 C4   N1   O3
CONECT      C11    4 C10  C12  H9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C13    4 C12  C9   H13  H14
CONECT      C12    4 C14  C11  C13  H15
CONECT      C9     4 C10  C13  N8   H16
CONECT      N20    2 C21  C7
CONECT      N1     3 C2   H17  H18
CONECT      N8     3 C7   C9   H19
CONECT      O3     1 C2
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C5
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H7     1 C6
CONECT      H8     1 C21
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C9
CONECT      H17    1 N1
CONECT      H18    1 N1
CONECT      H19    1 N8
END   
HET    58G             40
HETNAM     58G 6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carbox
HETNAM   2 58G amide
FORMUL      58G    C17 H19 N3 O1

RESIDUE   58H     63
CONECT      C14    2 C13  C15
CONECT      C11    4 C10  C12  H1   H2
CONECT      CL3    1 C30
CONECT      C01    4 O02  H3   H4   H5
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  O37
CONECT      C04    3 C03  C05  C28
CONECT      C05    3 C04  C06  N19
CONECT      C06    4 C05  N07  H6   H7
CONECT      N07    3 C06  C08  C12
CONECT      C08    4 N07  C09  H9   H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C11  C09  C13  H13
CONECT      C12    4 C11  N07  H14  H15
CONECT      C13    4 C14  C10  O16  C17
CONECT      C15    2 C14  H16
CONECT      O16    2 C13  H17
CONECT      C17    2 C13  C18
CONECT      C18    2 C17  H18
CONECT      N19    3 C05  C20  H8
CONECT      C20    3 N19  C21  N27
CONECT      C21    3 C20  C22  N26
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  N26  H22
CONECT      N26    2 C21  C25
CONECT      N27    2 C20  C28
CONECT      C28    4 C04  N27  C29  H26
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 CL3  C29  C32
CONECT      C32    3 C30  C33  H23
CONECT      C33    3 C32  C35  F34
CONECT      C35    3 C33  C36  H24
CONECT      C36    3 C29  C35  H25
CONECT      O37    1 C03
CONECT      F34    1 C33
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 O16
CONECT      H18    1 C18
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C32
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H8     1 N19
CONECT      H26    1 C28
END   
HET    58H             63
HETNAM     58H methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydrox
HETNAM   2 58H ypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-
HETNAM   3 58H 2-yl)-1,4-dihydropyrimidine-5-carboxylate
FORMUL      58H    C28 H26 Cl1 F1 N4 O3

RESIDUE   58I     20
CONECT      N2     4 C4  HN21 HN22  H3
CONECT      C4     4 N2   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1  HN11  H1
CONECT      N1     4 C1   H2  HN12  H14
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 C1
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT     HN12    1 N1
CONECT      H14    1 N1
END   
HET    58I             20
HETSYN     58I Butane-1,4-diyldiammonium; Putrescinium
HETNAM     58I 4-azaniumylbutylazanium
FORMUL      58I    C4 H14 N2 2+

RESIDUE   58J     39
CONECT      C4     3 C3   N6   O5
CONECT      C7     3 C8   C15  N6
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C14  C12  H3
CONECT      C15    3 C7   O16  N17
CONECT      C20    3 C19  C1   H4
CONECT      C22    4 O21  H5   H6   H7
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H8
CONECT      C18    3 N17  C3   C19
CONECT      C3     3 C4   C18  C2
CONECT      C19    3 C20  C18  H9
CONECT      C1     3 C20  C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      N6     3 C4   C7   C23
CONECT      C23    4 N6   H12  H13  H14
CONECT      O5     1 C4
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C13  C9   H15
CONECT      C12    3 C13  O21  C11
CONECT      O21    2 C22  C12
CONECT      C11    3 C10  C12  H16
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 N17
CONECT      H9     1 C19
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C14
CONECT      H16    1 C11
END   
HET    58J             39
HETNAM     58J 4-Methoxydehydrocyclopeptin
FORMUL      58J    C18 H16 N2 O3

RESIDUE   58K     37
CONECT      C4     3 C3   O5   N6
CONECT      C7     4 C8   C15  N6   H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C7   O16  N17
CONECT      C20    3 C19  C1   H6
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C14    3 C13  C9   H9
CONECT      C9     3 C8   C10  C14
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H10
CONECT      C18    3 N17  C19  C3
CONECT      C19    3 C20  C18  H11
CONECT      C1     3 C20  C2   H12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C18  C2
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C23
CONECT      C23    4 N6   H14  H15  H16
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 N17
CONECT      H11    1 C19
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
END   
HET    58K             37
HETNAM     58K cyclopeptin
FORMUL      58K    C17 H16 N2 O2

RESIDUE   58L     34
CONECT      C4     3 C3   O5   N6
CONECT      C7     4 C8   C15  N6   H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C7   O16  N17
CONECT      C20    3 C19  C1   H6
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C14    3 C13  C9   H9
CONECT      C9     3 C8   C10  C14
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H10
CONECT      C18    3 N17  C19  C3
CONECT      C19    3 C20  C18  H11
CONECT      C1     3 C20  C2   H12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C18  C2
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   H14
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 N17
CONECT      H11    1 C19
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 N6
END   
HET    58L             34
HETNAM     58L demethylated cyclopeptin
FORMUL      58L    C16 H14 N2 O2

RESIDUE   58N     44
CONECT      CAT    4 CAS  H1   H2   H3
CONECT      CAS    4 CAT  CAU  CAV  NAQ
CONECT      CAU    4 CAS  H4   H5   H6
CONECT      CAV    4 CAS  H7   H8   H9
CONECT      NAQ    3 CAS  CAR  NAP
CONECT      CAR    3 NAQ  CAN  H10
CONECT      NAP    2 NAQ  CAO
CONECT      CAO    3 NAP  CAN  H11
CONECT      CAN    3 CAR  CAO  CAJ
CONECT      CAJ    3 CAN  CAE  CAK
CONECT      CAE    3 CAJ  NAD  CAF
CONECT      NAD    3 CAE  CAC  H12
CONECT      CAC    4 NAD  CAH  CAB  H13
CONECT      CAH    4 CAC  H14  H15  H16
CONECT      CAB    4 CAC  CAA  H17  H18
CONECT      CAA    3 CAB  OAI  NAG
CONECT      OAI    1 CAA
CONECT      NAG    3 CAA  CAF  H19
CONECT      CAF    3 CAE  NAG  CAM
CONECT      CAM    3 CAF  CAL  H20
CONECT      CAL    3 CAM  CAK  H21
CONECT      CAK    3 CAJ  CAL  H22
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAT
CONECT      H4     1 CAU
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAR
CONECT      H11    1 CAO
CONECT      H12    1 NAD
CONECT      H13    1 CAC
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 NAG
CONECT      H20    1 CAM
CONECT      H21    1 CAL
CONECT      H22    1 CAK
END   
HET    58N             44
HETNAM     58N (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-
HETNAM   2 58N tetrahydro-2H-1,5-benzodiazepin-2-one
FORMUL      58N    C17 H22 N4 O1

RESIDUE   58O     58
CONECT      C4     3 C5   N3   SAW
CONECT      C5     3 C4   C6   CAJ
CONECT      C6     3 C5   N1   NAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAC    1 CBI
CONECT      CBI    4 FAC  FAD  FAE  CAQ
CONECT      FAD    1 CBI
CONECT      FAE    1 CBI
CONECT      CAQ    4 CBI  CAY  H1   H2
CONECT      CAY    3 CAQ  SAW  CAJ
CONECT      SAW    2 C4   CAY
CONECT      CAJ    3 C5   CAY  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAT    3 C6   CBG  H5
CONECT      CBG    4 NAT  CAM  CAL  H6
CONECT      CAM    4 CBG  CAO  H7   H8
CONECT      CAO    4 CAM  NBH  H9   H10
CONECT      CAL    4 CBG  CAN  H11  H12
CONECT      CAN    4 CAL  NBH  H13  H14
CONECT      NBH    3 CAO  CAN  CAP
CONECT      CAP    4 NBH  CAZ  H16  H17
CONECT      CAZ    3 CAP  CAI  CBA
CONECT      CAI    3 CAZ  CBC  H18
CONECT      CBC    3 CAI  CAH  CBD
CONECT      CAH    3 CBC  CAX  H19
CONECT      CAX    3 CAH  CAF  NAU
CONECT      CAF    2 CAX  NAB
CONECT      NAB    1 CAF
CONECT      NAU    3 CAX  CBD  H20
CONECT      CBD    3 CBC  NAU  CAK
CONECT      CAK    3 CBD  CBA  H21
CONECT      CBA    3 CAZ  CAK  OAV
CONECT      OAV    2 CBA  CAA
CONECT      CAA    4 OAV  H22  H23  H24
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAJ
CONECT      H4     1 C2
CONECT      H5     1 NAT
CONECT      H6     1 CBG
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAI
CONECT      H19    1 CAH
CONECT      H20    1 NAU
CONECT      H21    1 CAK
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
END   
HET    58O             58
HETSYN     58O MI-336
HETNAM     58O 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]
HETNAM   2 58O pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2
HETNAM   3 58O -carbonitrile
FORMUL      58O    C24 H23 F3 N6 O1 S1

RESIDUE   58P     65
CONECT      C4     3 C5   N3   SAZ
CONECT      C5     3 C4   C6   CAN
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAE    1 CBM
CONECT      CBM    4 FAE  FAF  FAG  CAU
CONECT      FAF    1 CBM
CONECT      FAG    1 CBM
CONECT      CAU    4 CBM  CBB  H1   H2
CONECT      CBB    3 CAU  SAZ  CAN
CONECT      SAZ    2 C4   CBB
CONECT      CAN    3 C5   CBB  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAY    3 C6   CBI  H5
CONECT      CBI    4 NAY  CAQ  CAP  H6
CONECT      CAQ    4 CBI  CAS  H7   H8
CONECT      CAS    4 CAQ  NBJ  H9   H10
CONECT      CAP    4 CBI  CAR  H11  H12
CONECT      CAR    4 CAP  NBJ  H13  H14
CONECT      NBJ    3 CAS  CAR  CAT
CONECT      CAT    4 NBJ  CBA  H16  H17
CONECT      CBA    3 CAT  CAL  CAJ
CONECT      CAL    3 CBA  CBE  H18
CONECT      CAJ    3 CBA  CAK  H19
CONECT      CAK    3 CAJ  CBH  H20
CONECT      CBH    3 CAK  CBE  NBK
CONECT      CBE    3 CAL  CBH  CAM
CONECT      CAM    3 CBE  CBC  H21
CONECT      CBC    3 CAM  CAH  NBK
CONECT      CAH    2 CBC  NAA
CONECT      NAA    1 CAH
CONECT      NBK    3 CBH  CBC  CAV
CONECT      CAV    4 NBK  CBL  H22  H23
CONECT      CBL    4 CAV  OAD  CAO  H24
CONECT      OAD    2 CBL  H25
CONECT      CAO    4 CBL  OAB  H26  H27
CONECT      OAB    2 CAO  H28
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAN
CONECT      H4     1 C2
CONECT      H5     1 NAY
CONECT      H6     1 CBI
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAL
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAM
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H24    1 CBL
CONECT      H25    1 OAD
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 OAB
END   
HET    58P             65
HETSYN     58P MI-352
HETNAM     58P 1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoro
HETNAM   2 58P ethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)
HETNAM   3 58P methyl]-1 H-indole-2-carbonitrile
FORMUL      58P    C26 H27 F3 N6 O2 S1

RESIDUE   58Q     71
CONECT      C4     3 C5   N3   SBA
CONECT      C5     3 C4   C6   CAL
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAD    1 CBP
CONECT      CBP    4 FAD  FAE  FAF  CAT
CONECT      FAE    1 CBP
CONECT      FAF    1 CBP
CONECT      CAT    4 CBP  CBE  H1   H2
CONECT      CBE    3 CAT  SBA  CAL
CONECT      SBA    2 C4   CBE
CONECT      CAL    3 C5   CBE  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAX    3 C6   CBM  H5
CONECT      CBM    4 NAX  CAO  CAN  H6
CONECT      CAO    4 CBM  CAQ  H7   H8
CONECT      CAQ    4 CAO  NBN  H9   H10
CONECT      CAN    4 CBM  CAP  H11  H12
CONECT      CAP    4 CAN  NBN  H13  H14
CONECT      NBN    3 CAQ  CAP  CAR
CONECT      CAR    4 NBN  CBH  H16  H17
CONECT      CBH    3 CAR  CBC  CBF
CONECT      CBC    3 CBH  CAB  CBI
CONECT      CAB    4 CBC  H18  H19  H20
CONECT      CBF    3 CBH  OAZ  CAM
CONECT      OAZ    2 CBF  CAA
CONECT      CAA    4 OAZ  H21  H22  H23
CONECT      CAM    3 CBF  CBL  H24
CONECT      CBL    3 CAM  CBI  NBO
CONECT      CBI    3 CBC  CBL  CAK
CONECT      CAK    3 CBI  CBD  H25
CONECT      CBD    3 CAK  CAG  NBO
CONECT      CAG    2 CBD  NAC
CONECT      NAC    1 CAG
CONECT      NBO    3 CBL  CBD  CAS
CONECT      CAS    4 NBO  CBB  H26  H27
CONECT      CBB    3 CAS  CAI  CAJ
CONECT      CAI    3 CBB  NAU  H28
CONECT      NAU    3 CAI  NAY  H29
CONECT      NAY    2 NAU  CAJ
CONECT      CAJ    3 CBB  NAY  H30
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAL
CONECT      H4     1 C2
CONECT      H5     1 NAX
CONECT      H6     1 CBM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAM
CONECT      H25    1 CAK
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAI
CONECT      H29    1 NAU
CONECT      H30    1 CAJ
END   
HET    58Q             71
HETNAM     58Q 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-
HETNAM   2 58Q (2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino
HETNAM   3 58Q }piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
FORMUL      58Q    C29 H29 F3 N8 O1 S1

RESIDUE   58R     61
CONECT      C4     3 C5   N3   SAX
CONECT      C5     3 C4   C6   CAM
CONECT      C6     3 C5   N1   NAW
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAD    1 CBK
CONECT      CBK    4 FAD  FAE  FAF  CAT
CONECT      FAE    1 CBK
CONECT      FAF    1 CBK
CONECT      CAT    4 CBK  CBA  H1   H2
CONECT      CBA    3 CAT  SAX  CAM
CONECT      SAX    2 C4   CBA
CONECT      CAM    3 C5   CBA  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAW    3 C6   CBH  H5
CONECT      CBH    4 NAW  CAO  CAN  H6
CONECT      CAO    4 CBH  CAQ  H7   H8
CONECT      CAQ    4 CAO  NBI  H9   H10
CONECT      CAN    4 CBH  CAP  H11  H12
CONECT      CAP    4 CAN  NBI  H13  H14
CONECT      NBI    3 CAQ  CAP  CAS
CONECT      CAS    4 NBI  CAZ  H16  H17
CONECT      CAZ    3 CAS  CAK  CAI
CONECT      CAK    3 CAZ  CBD  H18
CONECT      CAI    3 CAZ  CAJ  H19
CONECT      CAJ    3 CAI  CBG  H20
CONECT      CBG    3 CAJ  CBD  N
CONECT      CBD    3 CAK  CBG  CAL
CONECT      CAL    3 CBD  CBB  H21
CONECT      CBB    3 CAL  CAG  N
CONECT      CAG    2 CBB  NAA
CONECT      NAA    1 CAG
CONECT      N      3 CBG  CBB  CA
CONECT      CA     4 N    C    H22  H23
CONECT      C      3 CA   O    NAB
CONECT      O      1 C
CONECT      NAB    3 C    H24  H25
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAM
CONECT      H4     1 C2
CONECT      H5     1 NAW
CONECT      H6     1 CBH
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAK
CONECT      H19    1 CAI
CONECT      H20    1 CAJ
CONECT      H21    1 CAL
CONECT      H22    1 CA
CONECT      H23    1 CA
CONECT      H24    1 NAB
CONECT      H25    1 NAB
END   
HET    58R             61
HETSYN     58R MI-389
HETNAM     58R 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d
HETNAM   2 58R ]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1
HETNAM   3 58R -yl}aceta mide
FORMUL      58R    C25 H24 F3 N7 O1 S1

RESIDUE   58T     45
CONECT      O3     1 C16
CONECT      C16    3 O3   N4   N3
CONECT      N4     3 C16  C2   H4
CONECT      C2     3 N4   C3   C1
CONECT      N3     3 C16  C3   C15
CONECT      C3     3 C2   N3   N1
CONECT      C15    4 N3   C13 H151 H152
CONECT      C13    3 C15  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  O2
CONECT      O2     2 C9   C8
CONECT      C8     4 O2   C7  H81C H82C
CONECT      C7     4 C8   O1  H71C H72C
CONECT      O1     2 C7   C6
CONECT      C6     4 O1   C5  H61C H62C
CONECT      C5     4 C6   O   H51C H52C
CONECT      O      2 C5   C4
CONECT      C4     3 O    N1   N2
CONECT      N1     2 C3   C4
CONECT      N2     2 C4   C1
CONECT      C1     3 C2   N2   N
CONECT      N      3 C1   C    H
CONECT      C      4 N    HC1  HC2  HC3
CONECT      H4     1 N4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    58T             45
HETNAM     58T 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATET
HETNAM   2 58T RACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-H
HETNAM   3 58T EXAN-15-ONE
FORMUL      58T    C17 H19 N5 O4

RESIDUE   58U     23
CONECT      O12    2 C11  H1
CONECT      C11    3 O12  O13  C3
CONECT      O13    1 C11
CONECT      C3     3 C11  C2   O16
CONECT      O4     1 C5
CONECT      C5     3 O4   C6   C1
CONECT      C6     4 C5   C7   H2   H3
CONECT      C7     3 C6   O14  H4
CONECT      O14    1 C7
CONECT      C2     4 C3   C1   H5   H6
CONECT      C1     4 C5   C2   C10  H7
CONECT      C10    4 C1   H8   H9   H10
CONECT      O16    1 C3
CONECT      H1     1 O12
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
END   
HET    58U             23
HETNAM     58U (4S)-4-methyl-2,5,7-trioxoheptanoic acid
FORMUL      58U    C8 H10 O5

RESIDUE   58V     55
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C25    3 C6   C26  H3
CONECT      C24    3 C20  N23  H4
CONECT      C21    3 C20  N22  H5
CONECT      C18    3 C19  N17  H6
CONECT      C20    3 C24  C21  C19
CONECT      C3     3 C4   C26  C2
CONECT      C6     3 C5   C25  N7
CONECT      C26    3 C25  C3   CL2
CONECT      C19    3 C18  C20  N15
CONECT      C16    3 C8   N15  N17
CONECT      C14    3 C10  N15  H7
CONECT      C8     3 C16  N9   N7
CONECT      C10    3 C14  C11  N9
CONECT      C2     3 C3   N28  O1
CONECT      C12    4 C13  C11  H8   H9
CONECT      C13    4 C12  C11  H10  H11
CONECT      C29    4 C30  N28  H12  H13
CONECT      C33    4 C32  N28  H14  H15
CONECT      C30    4 C29  O31  H16  H17
CONECT      C32    4 C33  O31  H18  H19
CONECT      C11    4 C10  C12  C13  H20
CONECT      N23    3 C24  N22  H21
CONECT      N9     2 C8   C10
CONECT      N22    2 C21  N23
CONECT      N15    3 C19  C16  C14
CONECT      N17    2 C18  C16
CONECT      N28    3 C2   C29  C33
CONECT      N7     3 C6   C8   H22
CONECT      O1     1 C2
CONECT      O31    2 C30  C32
CONECT      CL2    1 C26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C25
CONECT      H4     1 C24
CONECT      H5     1 C21
CONECT      H6     1 C18
CONECT      H7     1 C14
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C11
CONECT      H21    1 N23
CONECT      H22    1 N7
END   
HET    58V             55
HETNAM     58V (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[
HETNAM   2 58V 1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methano
HETNAM   3 58V ne
FORMUL      58V    C23 H22 Cl1 N7 O2

RESIDUE   58W     38
CONECT      C10    3 C11  C07  H1
CONECT      C11    3 C10  C15  C09
CONECT      C12    4 C14  C09  H2   H3
CONECT      C13    4 C14  C09  H4   H5
CONECT      C14    4 C12  C13  H6   H7
CONECT      C15    3 C11  C16  H8
CONECT      C16    3 C15  C    H9
CONECT      C01    3 C02  C06  N
CONECT      C02    3 C01  C03  H10
CONECT      C03    3 C02  C04  CL
CONECT      C04    3 C03  C05  O02
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C01  C05  O
CONECT      C07    3 C10  C    H12
CONECT      C08    3 C09  N    O01
CONECT      C09    4 C11  C12  C13  C08
CONECT      C      3 C16  C07  H13
CONECT      N      3 C01  C08  H14
CONECT      O01    1 C08
CONECT      O02    2 C04  H15
CONECT      O      2 C06  H16
CONECT      CL     1 C03
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C02
CONECT      H11    1 C05
CONECT      H12    1 C07
CONECT      H13    1 C
CONECT      H14    1 N
CONECT      H15    1 O02
CONECT      H16    1 O
END   
HET    58W             38
HETNAM     58W N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecar
HETNAM   2 58W boxamide
FORMUL      58W    C17 H16 Cl1 N1 O3

RESIDUE   58X     28
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    3 CAA  CAC  CAF
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    4 CAC  CAE  H5   H6
CONECT      CAE    4 CAD  CAG  H7   H8
CONECT      CAF    4 CAB  H9   H10  H11
CONECT      CAG    3 CAE  CAH  CAI
CONECT      CAH    3 CAG  CAJ  H12
CONECT      CAI    4 CAG  H13  H14  H15
CONECT      CAJ    3 CAH  OAK  OAL
CONECT      OAK    2 CAJ  H16
CONECT      OAL    1 CAJ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 OAK
END   
HET    58X             28
HETNAM     58X (2E)-3,7-dimethylocta-2,6-dienoic acid
FORMUL      58X    C10 H16 O2

RESIDUE   58Y     29
CONECT      C1     4 C2   S1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      C7     4 C8   N2   S1   H8
CONECT      C8     4 C7   H9   H10  H11
CONECT      N2     3 C2   C7   H12
CONECT      S1     2 C1   C7
CONECT      O3     2 C3   H14
CONECT      O4     2 C4   H15
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N2
CONECT      H14    1 O3
CONECT      H15    1 O4
CONECT      H16    1 O6
END   
HET    58Y             29
HETNAM     58Y (2R,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methylhexahyd
HETNAM   2 58Y ro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
FORMUL      58Y    C8 H15 N1 O4 S1

RESIDUE   58Z     41
CONECT      O21    1 C19
CONECT      C19    3 O21  O20  C16
CONECT      O20    2 C19 HO20
CONECT      C16    4 C19  C15  C17  H16
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  N13  H14 H14A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N13  H18 H18A
CONECT      N13    3 C14  C18  C12
CONECT      C12    4 N13  C11  H12 H12A
CONECT      C11    4 C12  O10  H11 H11A
CONECT      O10    2 C11  C3
CONECT      C3     3 O10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 C5   N9   C1
CONECT      C1     3 C2   C6   H1
CONECT     HO20    1 O20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      HN9    1 N9
END   
HET    58Z             41
HETNAM     58Z 1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic ac
HETNAM   2 58Z id
FORMUL      58Z    C16 H20 N2 O3

RESIDUE   590     67
CONECT      CBI    4 NAU  CBF  CBH  H1
CONECT      NAU    3 CBI  CBA  H2
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H3
CONECT      CBF    4 CBI  NAT  CAO  H4
CONECT      CAO    4 CBF  SAY  H5   H6
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H7
CONECT      CAK    4 CBH  CAI  H8   H9
CONECT      CAI    4 CAK  CAH  H10  H11
CONECT      CAH    4 CAI  CAJ  H12  H13
CONECT      CAJ    4 CAH  CAZ  H14  H15
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H16
CONECT      SBK    4 NAV  OAD  OAE  OAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      OAW    2 SBK  CAN
CONECT      CAN    4 OAW  CBE  H17  H18
CONECT      CBE    4 CAN  OAX  CAL  H19
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  OAL  CAM  H20
CONECT      OAL    2 CAL  H21
CONECT      CAM    4 CAL  CBG  H22  N8Q
CONECT      CBG    4 OAX  CAM  N9   H24
CONECT      N9     3 CBG  C8   C4
CONECT      C8     3 N9   N7   H25
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H26
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H27  H28
CONECT      N5     1 N2
CONECT      N2     2 N5   N8Q
CONECT      H1     1 CBI
CONECT      H2     1 NAU
CONECT      H3     1 NAT
CONECT      H4     1 CBF
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CBH
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAV
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CBE
CONECT      H20    1 CAL
CONECT      H21    1 OAL
CONECT      H22    1 CAM
CONECT      N8Q    2 CAM  N2
CONECT      H24    1 CBG
CONECT      H25    1 C8
CONECT      H26    1 C2
CONECT      H27    1 N6
CONECT      H28    1 N6
END   
HET    590             67
HETNAM     590 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro
HETNAM   2 590 -1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-bet
HETNAM   3 590 a-D-arabinofuranosyl]-9H-purin-6-amine
FORMUL      590    C20 H27 N11 O7 S2

RESIDUE   591     46
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   N2   C3
CONECT      O1     1 C7
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N2     2 N1   C5
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C7   C8   C9
CONECT      C4     3 C3   C5   C6
CONECT      N4     2 C6   C8
CONECT      C5     3 N2   C4   H5
CONECT      N5     3 C8   HN5 HN5A
CONECT      C6     4 C4   N4   C7   C10
CONECT      N6     2 C17  C18
CONECT      C7     3 O1   N3   C6
CONECT      N7     2 C18  C19
CONECT      C8     3 N3   N4   N5
CONECT      C9     4 N3   H9   H9A  H9B
CONECT      C10    3 C6   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C19
CONECT      C17    3 N6   C16  H17
CONECT      C18    3 N6   N7   H18
CONECT      C19    3 N7   C16  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    591             46
HETSYN     591 WAY-256591
HETNAM     591 (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-
HETNAM   2 591 (pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
FORMUL      591    C19 H19 N7 O1

RESIDUE   592     68
CONECT      C20    4 C13 H201 H202 H203
CONECT      C13    3 C20  C14  C12
CONECT      C14    3 C13  O2   C15
CONECT      O2     2 C14  C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C1   H16
CONECT      C1     3 C16  C12  H1
CONECT      C12    3 C13  C1   C10
CONECT      C10    3 C12  O1   N1
CONECT      O1     1 C10
CONECT      N1     3 C10  C4   HA
CONECT      C4     4 N1   C5   C3   H4
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C8   N4   H2
CONECT      C8     4 C2   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C5   C7   N4   H6
CONECT      N4     3 C2   C6   C21
CONECT      C21    3 N4   C26  N2
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      N2     2 C21  C23
CONECT      C23    3 N2   C24  H23
CONECT      C24    3 C25  C23  C27
CONECT      C27    3 C24  O3   N3
CONECT      O3     1 C27
CONECT      N3     3 C27  C11  H3
CONECT      C11    4 N3   C17 H111 H112
CONECT      C17    3 C11  C18  C29
CONECT      C18    3 C17  C22  H18
CONECT      C22    3 C18  C28  H22
CONECT      C28    3 C22  C9   H28
CONECT      C9     3 C28  C29  H9
CONECT      C29    3 C17  C9   H29
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      HA     1 N1
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H3     1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H29    1 C29
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H9     1 C9
END   
HET    592             68
HETNAM     592 N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carb
HETNAM   2 592 onyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carb
HETNAM   3 592 oxamide
FORMUL      592    C29 H32 N4 O3

RESIDUE   593     49
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      N2     2 C3   C4
CONECT      C3     4 C2   N2   C5   C11
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C3   C12  C16  C20
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C19  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C11  C15  H16 H16A
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C13  C18  H19 H19A
CONECT      C20    4 C11  C18  H20 H20A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    593             49
HETNAM     593 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3
HETNAM   2 593 .3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
FORMUL      593    C20 H25 N3 O1

RESIDUE   594     65
CONECT      CBI    4 NAU  CBF  CBH  H1
CONECT      NAU    3 CBI  CBA  H2
CONECT      CBA    3 NAU  OAC  NAT
CONECT      OAC    1 CBA
CONECT      NAT    3 CBA  CBF  H3
CONECT      CBF    4 CBI  NAT  CAO  H4
CONECT      CAO    4 CBF  SAY  H5   H6
CONECT      SAY    2 CAO  CBH
CONECT      CBH    4 CBI  SAY  CAK  H7
CONECT      CAK    4 CBH  CAI  H8   H9
CONECT      CAI    4 CAK  CAH  H10  H11
CONECT      CAH    4 CAI  CAJ  H12  H13
CONECT      CAJ    4 CAH  CAZ  H14  H15
CONECT      CAZ    3 CAJ  OAB  NAV
CONECT      OAB    1 CAZ
CONECT      NAV    3 CAZ  SBK  H16
CONECT      SBK    4 NAV  OAD  OAE  OAW
CONECT      OAD    1 SBK
CONECT      OAE    1 SBK
CONECT      OAW    2 SBK  CAN
CONECT      CAN    4 OAW  CBE  H17  H18
CONECT      CBE    4 CAN  OAX  CAL  H19
CONECT      OAX    2 CBE  CBG
CONECT      CAL    4 CBE  OAL  CAM  H20
CONECT      OAL    2 CAL  H21
CONECT      CAM    4 CAL  F8Q  CBG  H22
CONECT      F8Q    1 CAM
CONECT      CBG    4 OAX  CAM  N9   H23
CONECT      N9     3 CBG  C8   C4
CONECT      C8     3 N9   N7   H24
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H25
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H26  H27
CONECT      H1     1 CBI
CONECT      H2     1 NAU
CONECT      H3     1 NAT
CONECT      H4     1 CBF
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CBH
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAV
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CBE
CONECT      H20    1 CAL
CONECT      H21    1 OAL
CONECT      H22    1 CAM
CONECT      H23    1 CBG
CONECT      H24    1 C8
CONECT      H25    1 C2
CONECT      H26    1 N6
CONECT      H27    1 N6
END   
HET    594             65
HETNAM     594 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydr
HETNAM   2 594 o-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-be
HETNAM   3 594 ta-D-arabinofuranosyl]-9H-purin-6-amine
FORMUL      594    C20 H27 F1 N8 O7 S2

RESIDUE   595     92
CONECT      C      3 N    C1   C5
CONECT      N      3 C    HN   HNA
CONECT      O      1 S
CONECT      S      4 O    C3   N6   O7
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 S    C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      N6     3 S    C8   C10
CONECT      O7     1 S
CONECT      C8     4 N6   C9   C26  H8
CONECT      C9     4 C8   C15  H9   H9A
CONECT      C10    4 N6   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    4 C9   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N18  C41  H17
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  O28
CONECT      C20    4 C19  N21  C42  H20
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  O23  O25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H24 H24A H24B
CONECT      O25    1 C22
CONECT      C26    3 C8   O27  H26
CONECT      O27    1 C26
CONECT      O28    1 C19
CONECT      C29    3 C36  C40  C42
CONECT      C30    3 C31  C35  C42
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    3 C29  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C29  C39  H40
CONECT      C41    4 C17  H41 H41A H41B
CONECT      C42    4 C20  C29  C30  H42
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
END   
HET    595             92
HETNAM     595 N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)a
HETNAM   2 595 mino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-bet
HETNAM   3 595 a-phenyl-L-phenylalaninamide
FORMUL      595    C35 H46 N4 O6 S1

RESIDUE   596     51
CONECT      C1     4 C2   N6   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C7
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C1   C5   HN6
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  O16
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O16    2 C9   C17
CONECT      C17    3 O16  C18  C20
CONECT      C18    3 C10  C17  O19
CONECT      O19    1 C18
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C20  N22  C25
CONECT      N22    2 C21  N23
CONECT      N23    3 N22  C24 HN23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    596             51
HETNAM     596 (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(pipera
HETNAM   2 596 zin-1-ylmethyl)-1-benzofuran-3(2H)-one
FORMUL      596    C22 H22 N4 O3

RESIDUE   598     61
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   S18
CONECT      C5     3 S1   C4   C20
CONECT      C6     3 C2   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  O14  O15
CONECT      O14    2 C11  H14
CONECT      O15    1 C11
CONECT      S18    2 C4   C19
CONECT      C19    3 S18  C20  C21
CONECT      C20    3 C5   C19  C24
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  N28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      N28    3 C22  C29  H28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  S44
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      S44    4 N32  C45  O59  O60
CONECT      C45    4 S44  C46 H451 H452
CONECT      C46    3 C45  C49  C53
CONECT      C49    3 C46  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C46  C52  H53
CONECT      O59    1 S44
CONECT      O60    1 S44
CONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 O14
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
END   
HET    598             61
HETNAM     598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYM
HETNAM   2 598 ETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      598    C25 H24 N2 O7 S3

RESIDUE   599     68
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C13
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   H6   H6A
CONECT      C13    4 N2   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  N21  C24
CONECT      N21    2 N16  C22
CONECT      C22    3 N21  C23  C39
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 N16  C23  C30
CONECT      C30    4 C24  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C69
CONECT      C33    4 C23  N32  H33 H33A
CONECT      C39    3 C22  C41  C45
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44 CL81
CONECT      C44    3 C43  C45  C52
CONECT      C45    3 C39  C44  H45
CONECT      C52    2 C44  C53
CONECT      C53    2 C52  C54
CONECT      C54    3 C53  C58  C62
CONECT      C58    3 C54  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61 CL83
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C54  C61  H62
CONECT      C69    3 N32  C70  O77
CONECT      C70    4 C69  O71  H70 H70A
CONECT      O71    2 C70 HO71
CONECT      O77    1 C69
CONECT     CL81    1 C43
CONECT     CL83    1 C60
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT     HO71    1 O71
END   
HET    599             68
HETNAM     599 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-
HETNAM   2 599 morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,
HETNAM   3 599 3-c]pyridin-5-yl]-2-oxoethanol
FORMUL      599    C29 H30 Cl2 N4 O3

RESIDUE   59A     38
CONECT      C2     4 O1   C3   C7   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     3 C5   O5   OA
CONECT      O5     2 C6   HO5
CONECT      C10    4 C5   C12  C11  H10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C11    4 C10 H111 H112 H113
CONECT      C13    4 C12 H131 H132 H133
CONECT      OA     1 C6
CONECT      C7     3 C2   O2   O3
CONECT      O2     1 C7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    59A             38
HETSYN     59A CA059; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 59A -ISOLEUCINE
HETNAM     59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 59A SOLEUCINE
FORMUL      59A    C12 H19 N O6

RESIDUE   59B     45
CONECT      C20    3 C22  C18  H1
CONECT      C11    4 C14  O10  H2   H3
CONECT      C14    4 C11  N03  H4   H5
CONECT      C22    3 C20  N23  C42
CONECT      C17    3 C18  C02  C44
CONECT      C18    3 C20  C17  H6
CONECT      O01    1 C02
CONECT      C02    3 C17  O01  N03
CONECT      N03    3 C14  C02  C04
CONECT      C04    4 N03  C07  H7   H8
CONECT      C07    4 C04  O10  H9   H10
CONECT      O10    2 C11  C07
CONECT      N23    3 C22  C25  H11
CONECT      C25    3 N23  N26  C41
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  C36
CONECT      C28    3 C27  C30  H12
CONECT      C30    3 C28  C32  H13
CONECT      C32    3 C30  C34  H14
CONECT      C34    3 C32  C36  H15
CONECT      C36    3 C27  C34  N37
CONECT      N37    3 C36  N38  C41
CONECT      N38    2 N37  N39
CONECT      N39    2 N38  N40
CONECT      N40    2 N39  C41
CONECT      C41    3 C25  N37  N40
CONECT      C42    3 C22  C44  H16
CONECT      C44    3 C17  C42  H17
CONECT      H1     1 C20
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C18
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 N23
CONECT      H12    1 C28
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 C34
CONECT      H16    1 C42
CONECT      H17    1 C44
END   
HET    59B             45
HETNAM     59B morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)
HETNAM   2 59B phenyl]methanone
FORMUL      59B    C19 H17 N7 O2

RESIDUE   59C     88
CONECT      CAA    3 CAO H1AA H2AA
CONECT      CAB    4 OAY H1AB H2AB H3AB
CONECT      CAC    4 OAZ H1AC H2AC H3AC
CONECT      CAD    4 CBC H1AD H2AD H3AD
CONECT      CAE    4 CBD H1AE H2AE H3AE
CONECT      CAF    4 CBF H1AF H2AF H3AF
CONECT      CAG    4 CBL H1AG H2AG H3AG
CONECT      CAH    4 CBM H1AH H2AH H3AH
CONECT      NAI    3 CBB H1AI H2AI
CONECT      OAJ    1 CBB
CONECT      OAK    1 CBE
CONECT      OAL    1 CBJ
CONECT      OAM    1 CBK
CONECT      OAN    2 CBP HOAN
CONECT      CAO    3 CAA  CAT  HAO
CONECT      CAP    3 CAQ  CAR  HAP
CONECT      CAQ    3 CAP  CBC  HAQ
CONECT      CAR    3 CAP  CBN  HAR
CONECT      CAS    3 CBD  CBM  HAS
CONECT      CAT    4 CAO  NAW H1AT H2AT
CONECT      CAU    4 CBG  CBL H1AU H2AU
CONECT      CAV    4 CBL  CBO H1AV H2AV
CONECT      NAW    3 CAT  CBH HNAW
CONECT      NAX    3 CBE  CBI HNAX
CONECT      OAY    2 CAB  CBN
CONECT      OAZ    2 CAC  CBO
CONECT      OBA    2 CBB  CBQ
CONECT      CBB    3 NAI  OAJ  OBA
CONECT      CBC    3 CAD  CAQ  CBE
CONECT      CBD    3 CAE  CAS  CBQ
CONECT      CBE    3 OAK  NAX  CBC
CONECT      CBF    3 CAF  CBI  CBJ
CONECT      CBG    3 CAU  CBH  CBK
CONECT      CBH    3 NAW  CBG  CBJ
CONECT      CBI    3 NAX  CBF  CBK
CONECT      CBJ    3 OAL  CBF  CBH
CONECT      CBK    3 OAM  CBG  CBI
CONECT      CBL    4 CAG  CAU  CAV  HBL
CONECT      CBM    4 CAH  CAS  CBP  HBM
CONECT      CBN    4 CAR  OAY  CBQ  HBN
CONECT      CBO    4 CAV  OAZ  CBP  HBO
CONECT      CBP    4 OAN  CBM  CBO  HBP
CONECT      CBQ    4 OBA  CBD  CBN  HBQ
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     H1AE    1 CAE
CONECT     H2AE    1 CAE
CONECT     H3AE    1 CAE
CONECT     H1AF    1 CAF
CONECT     H2AF    1 CAF
CONECT     H3AF    1 CAF
CONECT     H1AG    1 CAG
CONECT     H2AG    1 CAG
CONECT     H3AG    1 CAG
CONECT     H1AH    1 CAH
CONECT     H2AH    1 CAH
CONECT     H3AH    1 CAH
CONECT     H1AI    1 NAI
CONECT     H2AI    1 NAI
CONECT     HOAN    1 OAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBN    1 CBN
CONECT      HBQ    1 CBQ
END   
HET    59C             88
HETNAM     59C [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentameth
HETNAM   2 59C yl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-e
HETNAM   3 59C nylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-
HETNAM   4 59C pentaen-10-yl] carbamate
FORMUL      59C    C32 H45 N3 O8

RESIDUE   59D     65
CONECT      N1     3 C24  C27  H1
CONECT      C10    4 N03  C11  H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C22  N03  C18
CONECT      C20    4 C18  N04  H6   H7
CONECT      C21    4 C22  N04  H8   H9
CONECT      C22    3 C17  C21  C09
CONECT      C24    3 N1   C23  C25
CONECT      C26    3 C25  C27  H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C02    4 C01  O01  C03  H14
CONECT      O01    2 C02  H15
CONECT      C03    3 C02  C04  C1
CONECT      C04    3 C03  C05  H16
CONECT      C05    3 C04  C06  H17
CONECT      C06    3 C05  C07  H18
CONECT      C07    3 C06  N01  C1
CONECT      N01    3 C07  C08  H19
CONECT      C08    3 N01  O02  C09
CONECT      O02    1 C08
CONECT      C09    3 C22  C08  N02
CONECT      N02    2 C09  N03
CONECT      N03    3 C10  C17  N02
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H20
CONECT      C14    3 C13  C15  F
CONECT      F      1 C14
CONECT      C16    3 C15  C11  H21
CONECT      C18    4 C17  C20  C19  H22
CONECT      C19    4 C18  H23  H24  H25
CONECT      N04    3 C20  C21  C23
CONECT      C23    3 C24  N04  O1
CONECT      O1     1 C23
CONECT      C25    3 C24  C26  H26
CONECT      C27    3 N1   C26  H27
CONECT      C1     3 C03  C07  H28
CONECT      H1     1 N1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C26
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H15    1 O01
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 C06
CONECT      H19    1 N01
CONECT      H20    1 C12
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C1
END   
HET    59D             65
HETNAM     59D (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]pheny
HETNAM   2 59D l}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahyd
HETNAM   3 59D ro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
FORMUL      59D    C28 H28 F1 N5 O3

RESIDUE   59E     52
CONECT      CAW    4 OAU  H1   H2   H3
CONECT      OAU    2 CAW  CAT
CONECT      CAT    3 OAU  OAV  CAS
CONECT      OAV    1 CAT
CONECT      CAS    4 CAT  CAI  H4   H5
CONECT      CAI    4 CAS  NAH  CAJ  H6
CONECT      NAH    2 CAI  CAG
CONECT      CAJ    3 CAI  NAN  NAK
CONECT      NAN    2 CAJ  NAO
CONECT      NAO    2 NAN  CAP
CONECT      CAP    3 NAO  CAR  NAK
CONECT      CAR    4 CAP  H7   H8   H9
CONECT      NAK    3 CAJ  CAP  CAE
CONECT      CAE    3 NAK  CAF  CAD
CONECT      CAF    3 CAE  CAA  H10
CONECT      CAA    3 CAF  CAB  H11
CONECT      CAB    3 CAA  OAL  CAC
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  H12  H13  H14
CONECT      CAC    3 CAB  CAD  H15
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 NAH  CAD  CAQ
CONECT      CAQ    3 CAG  CBB  CAX
CONECT      CBB    3 CAQ  CBE  CBA
CONECT      CBE    3 CBB  CBD  H16
CONECT      CBD    3 CBE  NBC  H17
CONECT      NBC    3 CBD  CBA  H18
CONECT      CBA    3 CBB  NBC  CAZ
CONECT      CAZ    3 CBA  CAY  H19
CONECT      CAY    3 CAZ  CAX  H20
CONECT      CAX    3 CAQ  CAY  H21
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAI
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAF
CONECT      H11    1 CAA
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAC
CONECT      H16    1 CBE
CONECT      H17    1 CBD
CONECT      H18    1 NBC
CONECT      H19    1 CAZ
CONECT      H20    1 CAY
CONECT      H21    1 CAX
END   
HET    59E             52
HETNAM     59E methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1
HETNAM   2 59E ,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
FORMUL      59E    C23 H21 N5 O3

RESIDUE   59F     66
CONECT      C11    3 O05  N03  N04
CONECT      C13    4 N05  C12  H1   H2
CONECT      C14    3 C10  C20  H3
CONECT      C15    3 C10  C21  H4
CONECT      C17    3 O07  N05  C16
CONECT      S01    2 C01  C05
CONECT      O01    1 C03
CONECT      O02    1 C06
CONECT      O03    2 C09  H5
CONECT      O04    1 C09
CONECT      O05    1 C11
CONECT      O06    1 C16
CONECT      O07    1 C17
CONECT      O      2 C22  H6
CONECT      N01    3 C01  C07  H7
CONECT      N02    3 C02  C06  H9
CONECT      N03    3 C11  CA   H10
CONECT      N04    3 C11  C12  C16
CONECT      N05    3 C13  C17  C19
CONECT      C01    4 S01  N01  C02  H11
CONECT      C02    4 N02  C01  C03  H12
CONECT      C03    3 O01  C02  H13
CONECT      C07    4 N01  C04  C09  H14
CONECT      C04    4 C07  C05  C08  H15
CONECT      C05    4 S01  C04  H16  H17
CONECT      C06    3 O02  N02  CA
CONECT      C08    4 C04  H18  H19  H20
CONECT      CA     4 N03  C06  C10  H21
CONECT      C09    3 O03  O04  C07
CONECT      C10    3 C14  C15  CA
CONECT      C12    4 C13  N04  H22  H23
CONECT      C16    3 C17  O06  N04
CONECT      C19    4 N05  C23  H24  H25
CONECT      C20    3 C14  C22  H26
CONECT      C21    3 C15  C22  H27
CONECT      C22    3 O    C20  C21
CONECT      C23    4 C19  H28  H29  H30
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 O03
CONECT      H6     1 O
CONECT      H7     1 N01
CONECT      H9     1 N02
CONECT      H10    1 N03
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C07
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C05
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 CA
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
END   
HET    59F             66
HETNAM     59F (2R,4R,5R)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiper
HETNAM   2 59F azin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]ami
HETNAM   3 59F no}-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic ac
HETNAM   4 59F id
FORMUL      59F    C23 H29 N5 O8 S1

RESIDUE   59G     57
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C14  C18  C25
CONECT      C20    3 C21  C24  C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  S23  H22
CONECT      C24    3 C20  S23  C25
CONECT      C26    3 C21  O27  O28
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  H02
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    3 C02  O05  C08
CONECT      O05    2 C04  N06
CONECT      N06    2 O05  C07
CONECT      C07    3 N06  C08  C29
CONECT      C08    3 C04  C07  C09
CONECT      C09    4 C08  O10  H09 H09A
CONECT      O10    2 C09  C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  C17
CONECT      C16    3 C15  C11  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      S23    2 C22  C24
CONECT      C25    3 C17  C24  H25
CONECT      O27    2 C26  H21
CONECT      O28    1 C26
CONECT      C29    3 C07  C30  C35
CONECT      C30    3 C29 CL31  C32
CONECT     CL31    1 C30
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34 CL36
CONECT     CL36    1 C35
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H21    1 O27
END   
HET    59G             57
HETNAM     59G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo
HETNAM   2 59G l-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic ac
HETNAM   3 59G id
FORMUL      59G    C28 H21 Cl2 N1 O4 S1

RESIDUE   59H     57
CONECT      N1     3 C    CA1  H1
CONECT      C3     3 CA3  O3   OXT
CONECT      N      3 CA   CX7  H2
CONECT      CA     4 N    C    CX1  H3
CONECT      C      3 N1   CA   O
CONECT      O      1 C
CONECT      CX1    3 CA   CX2  CX6
CONECT      CX2    3 CX1  CX3  H4
CONECT      CX3    3 CX2  CX4  H5
CONECT      CX4    3 CX3  CX5  H6
CONECT      CX5    3 CX4  CX6  H7
CONECT      CX6    3 CX1  CX5  H8
CONECT      CX7    3 N    OX1  NX1
CONECT      OX1    1 CX7
CONECT      NX1    3 CX7  CX8  CXA
CONECT      CX8    4 NX1  CX9  H9   H10
CONECT      CX9    4 CX8  NX2  H11  H12
CONECT      NX2    3 CX9  CXA  H13
CONECT      CXA    3 NX1  NX2  OX2
CONECT      OX2    1 CXA
CONECT      CA1    4 N1   C1   CXD  H14
CONECT      C1     3 CA1  O1   H15
CONECT      O1     1 C1
CONECT      N3     3 CA3  CXD  H16
CONECT      CA3    4 C3   N3   CXC  H18
CONECT      O3     1 C3
CONECT      OXT    2 C3   H19
CONECT      CXB    4 CXC  H20  H21  H22
CONECT      CXC    4 CA3  CXB  S4   CXE
CONECT      CXD    4 CA1  N3   S4   H23
CONECT      S4     2 CXC  CXD
CONECT      CXE    4 CXC  H24  H25  H26
CONECT      H1     1 N1
CONECT      H2     1 N
CONECT      H3     1 CA
CONECT      H4     1 CX2
CONECT      H5     1 CX3
CONECT      H6     1 CX4
CONECT      H7     1 CX5
CONECT      H8     1 CX6
CONECT      H9     1 CX8
CONECT      H10    1 CX8
CONECT      H11    1 CX9
CONECT      H12    1 CX9
CONECT      H13    1 NX2
CONECT      H14    1 CA1
CONECT      H15    1 C1
CONECT      H16    1 N3
CONECT      H18    1 CA3
CONECT      H19    1 OXT
CONECT      H20    1 CXB
CONECT      H21    1 CXB
CONECT      H22    1 CXB
CONECT      H23    1 CXD
CONECT      H24    1 CXE
CONECT      H25    1 CXE
CONECT      H26    1 CXE
END   
HET    59H             57
HETNAM     59H (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoi
HETNAM   2 59H midazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}e
HETNAM   3 59H thyl]-1,3-thiazolidine-4-carboxylic acid
FORMUL      59H    C20 H25 N5 O6 S1

RESIDUE   59I     46
CONECT      C10    4 C12  C7   C9   H1
CONECT      C12    4 C10  H2   H3   H4
CONECT      C13    3 C8   O14  O15
CONECT      C17    4 C18  S16  H5   H6
CONECT      C18    3 C17  O19  O20
CONECT      C22    4 C21  H7   H8   H9
CONECT      C3     4 C5   C7   H10  C2
CONECT      C5     3 C3   O11  H12
CONECT      C7     4 C10  C3   N6   H13
CONECT      C8     3 C13  C9   N6
CONECT      C9     3 C10  C8   S16
CONECT      C21    4 C22  C23  O19  H16
CONECT      C23    4 C21  H17  H18  H19
CONECT      N6     3 C7   C8   H20
CONECT      O11    1 C5
CONECT      O14    2 C13  H22
CONECT      O15    1 C13
CONECT      O19    2 C18  C21
CONECT      O20    1 C18
CONECT      S16    2 C17  C9
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C3
CONECT      H12    1 C5
CONECT      H13    1 C7
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 N6
CONECT      H22    1 O14
CONECT      C2     4 C3   O4   C1   H11
CONECT      O4     2 C2   H14
CONECT      C1     4 C2   H23  H24  H25
CONECT      H11    1 C2
CONECT      H14    1 O4
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C1
END   
HET    59I             46
HETNAM     59I (2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-et
HETNAM   2 59I hyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2
HETNAM   3 59I -yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
FORMUL      59I    C15 H23 N1 O6 S1

RESIDUE   59J     65
CONECT      C10    3 C14  C15  CA
CONECT      C11    3 O05  N03  N04
CONECT      C12    4 C13  N04  H1   H2
CONECT      C13    4 C12  N05  H3   H4
CONECT      C14    3 C10  C20  H5
CONECT      C15    3 C10  C21  H6
CONECT      C16    3 C17  O06  N04
CONECT      C17    3 C16  O07  N05
CONECT      C19    4 C23  N05  H7   H8
CONECT      C20    3 C14  C22  H9
CONECT      C21    3 C15  C22  H10
CONECT      C22    3 C20  C21  O
CONECT      C23    4 C19  H11  H12  H13
CONECT      S01    2 C01  C05
CONECT      O01    1 C03
CONECT      O02    1 C06
CONECT      O03    2 C09  H14
CONECT      O04    1 C09
CONECT      O05    1 C11
CONECT      O06    1 C16
CONECT      O07    1 C17
CONECT      O      2 C22  H15
CONECT      N01    2 C01  C07
CONECT      N02    3 C02  C06  H16
CONECT      N03    3 C11  CA   H17
CONECT      N04    3 C11  C12  C16
CONECT      N05    3 C13  C17  C19
CONECT      C01    4 S01  N01  C02  H18
CONECT      C02    4 N02  C01  C03  H19
CONECT      C03    3 O01  C02  O08
CONECT      C07    3 N01  C04  C09
CONECT      C04    4 C07  C05  C08  H20
CONECT      C05    4 S01  C04  H21  H22
CONECT      C06    3 O02  N02  CA
CONECT      C08    4 C04  H23  H24  H25
CONECT      CA     4 C10  N03  C06  H26
CONECT      C09    3 O03  O04  C07
CONECT      O08    2 C03  H27
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 O03
CONECT      H15    1 O
CONECT      H16    1 N02
CONECT      H17    1 N03
CONECT      H18    1 C01
CONECT      H19    1 C02
CONECT      H20    1 C04
CONECT      H21    1 C05
CONECT      H22    1 C05
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 C08
CONECT      H26    1 CA
CONECT      H27    1 O08
END   
HET    59J             65
HETNAM     59J (2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe
HETNAM   2 59J razin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]am
HETNAM   3 59J ino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carb
HETNAM   4 59J oxylic acid
FORMUL      59J    C23 H27 N5 O9 S1

RESIDUE   59K     41
CONECT      C4     3 C5   N3   SAQ
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAB    1 CAZ
CONECT      CAZ    4 FAB  FAC  FAD  CAK
CONECT      FAC    1 CAZ
CONECT      FAD    1 CAZ
CONECT      CAK    4 CAZ  CAS  H1   H2
CONECT      CAS    3 CAK  SAQ  CAF
CONECT      SAQ    2 C4   CAS
CONECT      CAF    3 C5   CAS  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAY    3 C6   CAJ  CAI
CONECT      CAJ    4 NAY  CAH  H5   H6
CONECT      CAH    4 CAJ  NAX  H7   H8
CONECT      CAI    4 NAY  CAG  H9   H10
CONECT      CAG    4 CAI  NAX  H11  H12
CONECT      NAX    3 CAH  CAG  CAT
CONECT      CAT    3 NAX  SAP  NAO
CONECT      SAP    2 CAT  CAR
CONECT      NAO    2 CAT  NAN
CONECT      NAN    2 NAO  CAR
CONECT      CAR    3 SAP  NAN  CAA
CONECT      CAA    4 CAR  H13  H14  H15
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAF
CONECT      H4     1 C2
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
END   
HET    59K             41
HETNAM     59K 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-
HETNAM   2 59K (2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
FORMUL      59K    C15 H15 F3 N6 S2

RESIDUE   59L     35
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C20
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O18  O23
CONECT      N08    3 C05  C09  H4
CONECT      C09    3 N08  C10  C11
CONECT      C10    3 C09  C14  C15
CONECT      C11    3 C09  C12  H5
CONECT      C12    3 C11  C13  N19
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C10  C13  H7
CONECT      C15    3 C10  O16  O17
CONECT      O16    2 C15  H8
CONECT      O17    1 C15
CONECT      O18    1 C07
CONECT      N19    3 C12  O21  O22
CONECT      C20    4 C04  H9   H10  H11
CONECT      O21    1 N19
CONECT      O22    1 N19
CONECT      O23    2 C07  H12
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 N08
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O16
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 O23
END   
HET    59L             35
HETNAM     59L 2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid
FORMUL      59L    C15 H12 N2 O6

RESIDUE   59M     41
CONECT      C4     3 C5   N3   SAR
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAZ
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAB    1 CBA
CONECT      CBA    4 FAB  FAC  FAD  CAL
CONECT      FAC    1 CBA
CONECT      FAD    1 CBA
CONECT      CAL    4 CBA  CAS  H1   H2
CONECT      CAS    3 CAL  SAR  CAF
CONECT      SAR    2 C4   CAS
CONECT      CAF    3 C5   CAS  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAZ    3 C6   CAK  CAJ
CONECT      CAK    4 NAZ  CAI  H5   H6
CONECT      CAI    4 CAK  NAY  H7   H8
CONECT      CAJ    4 NAZ  CAH  H9   H10
CONECT      CAH    4 CAJ  NAY  H11  H12
CONECT      NAY    3 CAI  CAH  CAU
CONECT      CAU    3 NAY  SAQ  NAP
CONECT      SAQ    2 CAU  CAT
CONECT      NAP    2 CAU  NAO
CONECT      NAO    2 NAP  CAT
CONECT      CAT    3 SAQ  NAO  CAG
CONECT      CAG    4 CAT  FAA  H17  H18
CONECT      FAA    1 CAG
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAF
CONECT      H4     1 C2
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H17    1 CAG
CONECT      H18    1 CAG
END   
HET    59M             41
HETNAM     59M 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-
HETNAM   2 59M 1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
FORMUL      59M    C15 H14 F4 N6 S2

RESIDUE   59N     66
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   N5   N14
CONECT      C6     3 N5   N7   C12
CONECT      C8     3 C10  N7   O9
CONECT      C10    3 C8   C15  C11
CONECT      C13    3 C12  N14  H2
CONECT      C15    3 C10  C20  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C21    3 C26  C18  N22
CONECT      C24    3 C23  N25  H5
CONECT      C26    3 C21  N25  H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 N3   C1   H10  H11
CONECT      N5     2 C4   C6
CONECT      N7     3 C6   C8   C29
CONECT      O9     1 C8
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C6   C13  C11
CONECT      N14    2 C4   C13
CONECT      C16    3 C15  C17  CL1
CONECT      C18    3 C17  C21  C19
CONECT      C19    3 C20  C18  H13
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  C27
CONECT      N25    2 C24  C26
CONECT      C27    4 C23  H14  H15  H16
CONECT      CL1    1 C16
CONECT      C29    4 N7   C30  H17  H18
CONECT      C30    4 C29  C32  C37  H19
CONECT      C32    4 C30  C33  H20  H21
CONECT      C33    4 C32  C34  H22  H23
CONECT      C34    4 C33  C36  N38  H24
CONECT      C36    4 C34  C37  H25  H26
CONECT      C37    4 C30  C36  H27  H28
CONECT      N38    3 C34  H29  H31
CONECT      H1     1 N3
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C11
CONECT      H13    1 C19
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 N38
CONECT      H31    1 N38
END   
HET    59N             66
HETNAM     59N 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-me
HETNAM   2 59N thylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyr
HETNAM   3 59N imidin-7(8H)-one
FORMUL      59N    C27 H30 Cl1 N7 O1

RESIDUE   59O     56
CONECT      C10    4 CB4  H1   H2   H3
CONECT      C9     3 O3   O8   CB1
CONECT      O6     2 C6   H4
CONECT      C6     4 O6   C5   H5   H6
CONECT      C7     4 O1   H7   H8   H9
CONECT      C4     4 C3   C5   O4   H10
CONECT      C3     4 C4   C2   O3   H11
CONECT      C1     4 C2   O5   O1   H12
CONECT      C2     4 C3   C1   O2   H13
CONECT      C5     4 C6   C4   O5   H14
CONECT      O5     2 C1   C5
CONECT      O1     2 C7   C1
CONECT      O2     2 C2   C8
CONECT      C8     3 O2   O7   CA1
CONECT      O3     2 C9   C3
CONECT      O4     2 C4   H15
CONECT      O8     1 C9
CONECT      O7     1 C8
CONECT      CA1    3 C8   CA6  CA2
CONECT      CB1    3 C9   CB2  CB6
CONECT      CB2    3 CB1  CB3  H16
CONECT      CB6    3 CB1  CB5  H17
CONECT      CB3    3 CB2  CB4  H18
CONECT      CB5    3 CB6  CB4  H19
CONECT      CB4    3 C10  CB3  CB5
CONECT      CA6    3 CA1  CA5  H20
CONECT      CA2    3 CA1  CA3  N1
CONECT      CA5    3 CA6  CA4  H21
CONECT      CA3    3 CA2  CA4  H22
CONECT      N1     3 CA2  ON1  ON2
CONECT      CA4    3 CA5  CA3 CL24
CONECT     CL24    1 CA4
CONECT      ON1    1 N1
CONECT      ON2    1 N1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 O6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C5
CONECT      H15    1 O4
CONECT      H16    1 CB2
CONECT      H17    1 CB6
CONECT      H18    1 CB3
CONECT      H19    1 CB5
CONECT      H20    1 CA6
CONECT      H21    1 CA5
CONECT      H22    1 CA3
END   
HET    59O             56
HETNAM     59O methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzo
HETNAM   2 59O yl)-beta-D-talopyranoside
FORMUL      59O    C22 H22 Cl N O10

RESIDUE   59Q     41
CONECT      C4     3 C5   N3   SAR
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NBA
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAC    1 CBB
CONECT      CBB    4 FAC  FAD  FAE  CAL
CONECT      FAD    1 CBB
CONECT      FAE    1 CBB
CONECT      CAL    4 CBB  CAS  H1   H2
CONECT      CAS    3 CAL  SAR  CAG
CONECT      SAR    2 C4   CAS
CONECT      CAG    3 C5   CAS  H3
CONECT      C2     3 N1   N3   H4
CONECT      NBA    3 C6   CAK  CAJ
CONECT      CAK    4 NBA  CAI  H5   H6
CONECT      CAI    4 CAK  NAZ  H7   H8
CONECT      CAJ    4 NBA  CAH  H9   H10
CONECT      CAH    4 CAJ  NAZ  H11  H12
CONECT      NAZ    3 CAI  CAH  CAU
CONECT      CAU    3 NAZ  SAQ  NAP
CONECT      SAQ    2 CAU  CAT
CONECT      NAP    2 CAU  NAO
CONECT      NAO    2 NAP  CAT
CONECT      CAT    3 SAQ  NAO  CAY
CONECT      CAY    4 CAT  FAA  FAB  H13
CONECT      FAA    1 CAY
CONECT      FAB    1 CAY
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAG
CONECT      H4     1 C2
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAY
END   
HET    59Q             41
HETSYN     59Q MI-319
HETNAM     59Q 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazi
HETNAM   2 59Q n-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
FORMUL      59Q    C15 H13 F5 N6 S2

RESIDUE   59R     53
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A H4AA
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT     H4AA    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
END   
HET    59R             53
HETNAM     59R 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 59R )pyrrolidin-3-yl]methyl}pyridin-2-amine
FORMUL      59R    C20 H27 F1 N4 O1

RESIDUE   59S     81
CONECT      C26    3 C27  O37  N25
CONECT      C27    3 C26  C28  H33
CONECT      C28    3 C27  C29  H12
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  C31  H35
CONECT      C31    3 C30  C32  H36
CONECT      C32    3 C31  C35  O33
CONECT      C34    4 O33  H37  H39  H38
CONECT      C35    3 C32  C36  H40
CONECT      C36    3 C29  C35  H41
CONECT      O37    1 C26
CONECT      O33    2 C32  C34
CONECT      N25    3 C26  C21  H44
CONECT      C21    4 N25  C20  C22  H7
CONECT      C20    3 C21  O38  N19
CONECT      O38    1 C20
CONECT      C22    4 C21  C24  C23  H8
CONECT      C24    4 C22  H9   H10  H11
CONECT      C23    4 C22  H30  H31  H32
CONECT      N19    3 C20  C14  H43
CONECT      C14    4 N19  C13  C15  H25
CONECT      C13    3 C14  O39  N12
CONECT      O39    1 C13
CONECT      C15    4 C14  C16  H2   H3
CONECT      C16    4 C15  C17  C18  H26
CONECT      C17    4 C16  H4   H5   H6
CONECT      C18    4 C16  H27  H28  H29
CONECT      C07    4 C06  C08  H21  H22
CONECT      C03    4 C04  C02  N12  H15
CONECT      C06    4 C07  C05  H19  H20
CONECT      C10    3 C05  N09  O11
CONECT      C04    4 C03  C05  H16  H17
CONECT      C02    3 C03  O01  H14
CONECT      C05    4 C06  C10  C04  H18
CONECT      C08    4 C07  N09  H23  H24
CONECT      N12    3 C13  C03  H1
CONECT      N09    3 C10  C08  H42
CONECT      O01    1 C02
CONECT      O11    1 C10
CONECT      H33    1 C27
CONECT      H12    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C34
CONECT      H39    1 C34
CONECT      H38    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H44    1 N25
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H43    1 N19
CONECT      H25    1 C14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H26    1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H15    1 C03
CONECT      H19    1 C06
CONECT      H20    1 C06
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H14    1 C02
CONECT      H18    1 C05
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H1     1 N12
CONECT      H42    1 N09
END   
HET    59S             81
HETNAM     59S (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]a
HETNAM   2 59S mino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxida
HETNAM   3 59S nylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2
HETNAM   4 59S -yl]pentanamide
FORMUL      59S    C29 H42 N4 O6

RESIDUE   59T     60
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      C8     3 C4   C13  C9
CONECT      C10    3 C9   C11  CL1
CONECT      C13    3 C8   C12  H4
CONECT      C15    3 C14  O16  N17
CONECT      C20    3 N19  N21  N25
CONECT      C22    3 N21  C23  H5
CONECT      C24    3 C14  C23  H6
CONECT      C26    4 N25  H7   H8   H9
CONECT      C28    4 C27  O30  O35  H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 N3   C7   C1
CONECT      C9     3 C8   C10  H14
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C15  C24  C11
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  C27
CONECT      C18    3 N17  N19  C23
CONECT      N19    2 C20  C18
CONECT      N21    2 C20  C22
CONECT      C23    3 C22  C24  C18
CONECT      N25    3 C20  C26  H16
CONECT      C27    4 C28  N17  H17  H18
CONECT      O30    2 C28  C31
CONECT      C31    4 O30  C32  H19  H20
CONECT      C32    4 C31  C34  N36  H21
CONECT      C34    4 C32  O35  H22  H23
CONECT      O35    2 C28  C34
CONECT      N36    3 C32  H24  H25
CONECT      CL1    1 C10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 N25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 N36
CONECT      H25    1 N36
END   
HET    59T             60
HETNAM     59T 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4
HETNAM   2 59T -(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,
HETNAM   3 59T 3-d]pyrimidin-7(8H)-one
FORMUL      59T    C25 H25 Cl1 N6 O3

RESIDUE   59U     69
CONECT      C10    3 C15  C06  C11
CONECT      C13    3 C12  C14  C16
CONECT      C15    3 C10  C14  CL
CONECT      C17    3 C16  N05  H1
CONECT      C20    4 C19  H2   H3   H4
CONECT      C21    4 C22  N01  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 N    C27  H11  H12
CONECT      N01    3 C21  C01  H13
CONECT      N02    2 C01  C04
CONECT      C01    3 N01  N02  N03
CONECT      N03    2 C01  C02
CONECT      C02    3 N03  C03  N04
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 N02  C03  H14
CONECT      N04    3 C02  C05  C08
CONECT      C05    3 N04  C06  O
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C03  C06  H15
CONECT      C08    4 N04  C09  H16  H17
CONECT      C09    4 C08  H18  H19  H20
CONECT      O      1 C05
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C14    3 C13  C15  H23
CONECT      CL     1 C15
CONECT      C16    3 C13  C17  N06
CONECT      N05    2 C17  C18
CONECT      C18    3 N05  C19  H24
CONECT      C19    3 C20  C18  N06
CONECT      N06    2 C16  C19
CONECT      C23    4 C22  C24  C27  H25
CONECT      C25    4 C24  N    H26  H27
CONECT      N      3 C26  C25  C
CONECT      C27    4 C26  C23  H29  H30
CONECT      C      4 N    H31  H32  H33
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 N01
CONECT      H14    1 C04
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C18
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    59U             69
HETNAM     59U 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{
HETNAM   2 59U [2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyr
HETNAM   3 59U imidin-7(8H)-one
FORMUL      59U    C28 H32 Cl1 N7 O1

RESIDUE   59V     41
CONECT      C4     3 C5   N3   SAS
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 C5   N1   NBA
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAA    1 CBB
CONECT      CBB    4 FAA  FAB  FAC  CAM
CONECT      FAB    1 CBB
CONECT      FAC    1 CBB
CONECT      CAM    4 CBB  CAT  H1   H2
CONECT      CAT    3 CAM  SAS  CAH
CONECT      SAS    2 C4   CAT
CONECT      CAH    3 C5   CAT  H3
CONECT      C2     3 N1   N3   H4
CONECT      NBA    3 C6   CAL  CAK
CONECT      CAL    4 NBA  CAJ  H5   H6
CONECT      CAJ    4 CAL  NAZ  H7   H8
CONECT      CAK    4 NBA  CAI  H9   H10
CONECT      CAI    4 CAK  NAZ  H11  H12
CONECT      NAZ    3 CAJ  CAI  CAU
CONECT      CAU    3 NAZ  SAR  NAP
CONECT      SAR    2 CAU  CAV
CONECT      NAP    2 CAU  NAQ
CONECT      NAQ    2 NAP  CAV
CONECT      CAV    3 SAR  NAQ  CBC
CONECT      CBC    4 CAV  FAE  FAF  FAD
CONECT      FAE    1 CBC
CONECT      FAF    1 CBC
CONECT      FAD    1 CBC
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAH
CONECT      H4     1 C2
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAI
END   
HET    59V             41
HETSYN     59V MI-352
HETNAM     59V 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,
HETNAM   2 59V 4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidin
HETNAM   3 59V e
FORMUL      59V    C15 H12 F6 N6 S2

RESIDUE   59W     53
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A H4AA
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT     H4AA    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
END   
HET    59W             53
HETNAM     59W 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 59W )pyrrolidin-3-yl]methyl}pyridin-2-amine
FORMUL      59W    C20 H27 F1 N4 O1

RESIDUE   59X     47
CONECT      C4     3 C5   N3   SAQ
CONECT      C5     3 C4   C6   CAE
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAC    1 CAF
CONECT      CAF    4 FAC  CAG  H1   H2
CONECT      CAG    4 CAF  CAS  H3   H4
CONECT      CAS    3 CAG  SAQ  CAE
CONECT      SAQ    2 C4   CAS
CONECT      CAE    3 C5   CAS  H5
CONECT      C2     3 N1   N3   H6
CONECT      NAX    3 C6   CAK  CAJ
CONECT      CAK    4 NAX  CAI  H7   H8
CONECT      CAI    4 CAK  NAW  H9   H10
CONECT      CAJ    4 NAX  CAH  H11  H12
CONECT      CAH    4 CAJ  NAW  H13  H14
CONECT      NAW    3 CAI  CAH  CAR
CONECT      CAR    3 NAW  SAP  NAM
CONECT      SAP    2 CAR  CAY
CONECT      CAY    4 SAP  CAA  CAB  CAL
CONECT      CAA    4 CAY  H15  H16  H17
CONECT      CAB    4 CAY  H18  H19  H20
CONECT      CAL    4 CAY  NAM  H21  H22
CONECT      NAM    2 CAR  CAL
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 C2
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAL
CONECT      H22    1 CAL
END   
HET    59X             47
HETSYN     59X MI-836
HETNAM     59X 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz
HETNAM   2 59X in-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine
FORMUL      59X    C17 H22 F1 N5 S2

RESIDUE   59Y     36
CONECT      C1     3 C2   C5   C9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C15  N14
CONECT      C15    3 C13  O22  O23
CONECT      C16    3 C17  C21  C6
CONECT      C17    3 C16  C18  C5
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C16  C20  H8
CONECT      C4     3 C3   C10  H9
CONECT      C5     3 C1   C17  C7
CONECT      C6     3 C16  C8   H10
CONECT      C7     3 C5   C8   H11
CONECT      C8     3 C6   C7   H12
CONECT      C9     3 C1   C10  N14
CONECT      C10    3 C11  C4   C9
CONECT      N14    2 C13  C9
CONECT      O22    1 C15
CONECT      O23    2 C15  H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 O23
END   
HET    59Y             36
HETNAM     59Y 8-(naphthalen-1-yl)quinoline-2-carboxylic acid
FORMUL      59Y    C20 H13 N1 O2

RESIDUE   59Z     40
CONECT      C7     4 P1   N10  H1   H2
CONECT      C17    3 C16  C18  C32
CONECT      C21    3 C19  C23  H3
CONECT      C24    3 C14  C23  H4
CONECT      C26    3 C28  C18  H5
CONECT      C28    3 C26  C30  H6
CONECT      P1     4 C7   O2   O3   O5
CONECT      O2     1 P1
CONECT      O3     2 P1   H7
CONECT      O5     2 P1   H8
CONECT      N10    3 C7   C12  H9
CONECT      C12    3 N10  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C24  C12  N15
CONECT      N15    3 C14  C16  C34
CONECT      C16    3 C17  N15  C23
CONECT      C18    3 C17  C26  C19
CONECT      C19    3 C21  C18  H10
CONECT      C23    3 C21  C24  C16
CONECT      C30    3 C28  C32  H11
CONECT      C32    3 C17  C30  H12
CONECT      C34    4 N15  C37  H13  H14
CONECT      C37    3 C34  O38  O39
CONECT      O38    1 C37
CONECT      O39    2 C37  H15
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C28
xxCONECT      H7     1 O3
xxCONECT      H8     1 O5
CONECT      H9     1 N10
CONECT      H10    1 C19
CONECT      H11    1 C30
CONECT      H12    1 C32
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 O39
END   
HET    59Z             40
HETNAM     59Z {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}a
HETNAM   2 59Z cetic acid
FORMUL      59Z    C16 H15 N2 O6 P1

RESIDUE   5A0     47
CONECT      C4     3 C5   N3   SAQ
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAC    1 CAW
CONECT      CAW    4 FAC  FAD  CAL  H1
CONECT      FAD    1 CAW
CONECT      CAL    4 CAW  CAS  H2   H3
CONECT      CAS    3 CAL  SAQ  CAF
CONECT      SAQ    2 C4   CAS
CONECT      CAF    3 C5   CAS  H4
CONECT      C2     3 N1   N3   H5
CONECT      NAY    3 C6   CAJ  CAI
CONECT      CAJ    4 NAY  CAH  H6   H7
CONECT      CAH    4 CAJ  NAX  H8   H9
CONECT      CAI    4 NAY  CAG  H10  H11
CONECT      CAG    4 CAI  NAX  H12  H13
CONECT      NAX    3 CAH  CAG  CAR
CONECT      CAR    3 NAX  SAP  NAM
CONECT      SAP    2 CAR  CAZ
CONECT      CAZ    4 SAP  CAA  CAB  CAK
CONECT      CAA    4 CAZ  H16  H17  H18
CONECT      CAB    4 CAZ  H19  H20  H21
CONECT      CAK    4 CAZ  NAM  H22  H23
CONECT      NAM    2 CAR  CAK
CONECT      H1     1 CAW
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAF
CONECT      H5     1 C2
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAK
CONECT      H23    1 CAK
END   
HET    5A0             47
HETSYN     5A0 MI-859
HETNAM     5A0 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,
HETNAM   2 5A0 3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
FORMUL      5A0    C17 H21 F2 N5 S2

RESIDUE   5A1     47
CONECT      C4     3 C5   N3   SAS
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAZ
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAC    1 CBB
CONECT      CBB    4 FAC  FAD  FAE  CBC
CONECT      FAD    1 CBB
CONECT      FAE    1 CBB
CONECT      CBC    4 CBB  FAF  FAG  CAU
CONECT      FAF    1 CBC
CONECT      FAG    1 CBC
CONECT      CAU    3 CBC  SAS  CAI
CONECT      SAS    2 C4   CAU
CONECT      CAI    3 C5   CAU  H2
CONECT      C2     3 N1   N3   H3
CONECT      NAZ    3 C6   CAM  CAL
CONECT      CAM    4 NAZ  CAK  H4   H5
CONECT      CAK    4 CAM  NAY  H6   H7
CONECT      CAL    4 NAZ  CAJ  H8   H9
CONECT      CAJ    4 CAL  NAY  H10  H11
CONECT      NAY    3 CAK  CAJ  CAT
CONECT      CAT    3 NAY  SAR  NAO
CONECT      SAR    2 CAT  CBA
CONECT      CBA    4 SAR  CAA  CAB  CAN
CONECT      CAA    4 CBA  H12  H13  H14
CONECT      CAB    4 CBA  H15  H16  H17
CONECT      CAN    4 CBA  NAO  H18  H19
CONECT      NAO    2 CAT  CAN
CONECT      H2     1 CAI
CONECT      H3     1 C2
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAN
CONECT      H19    1 CAN
END   
HET    5A1             47
HETSYN     5A1 MI-273
HETNAM     5A1 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz
HETNAM   2 5A1 in-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine
FORMUL      5A1    C17 H18 F5 N5 S2

RESIDUE   5A2     68
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O55    2 PB5  H7
CONECT      PB5    4 O55  O65  O75  C5B
CONECT      O65    1 PB5
CONECT      O75    2 PB5  H8
CONECT      C5B    4 PB5  PA5  H9   H10
CONECT      PA5    4 C5B  O35  O25  O15
CONECT      O35    2 PA5  H11
CONECT      O25    1 PA5
CONECT      O15    2 C5   PA5
CONECT      O14    2 C4   PA4
CONECT      PA4    4 O14  O34  O44  O24
CONECT      O34    1 PA4
CONECT      O44    2 PA4  H12
CONECT      O24    2 PA4  H13
CONECT      O16    2 C6   PA6
CONECT      PA6    4 O16  O36  O46  O26
CONECT      O36    1 PA6
CONECT      O46    2 PA6  H14
CONECT      O26    2 PA6  H15
CONECT      O11    2 C1   PA1
CONECT      PA1    4 O11  O41  O21  O31
CONECT      O41    2 PA1  H16
CONECT      O21    1 PA1
CONECT      O31    2 PA1  H17
CONECT      O12    2 C2   PA2
CONECT      PA2    4 O12  O42  O22  O32
CONECT      O42    2 PA2  H18
CONECT      O22    2 PA2  H19
CONECT      O32    1 PA2
CONECT      O13    2 C3   PA3
CONECT      PA3    4 O13  O23  O33  C3B
CONECT      O23    2 PA3  H20
CONECT      O33    1 PA3
CONECT      C3B    4 PA3  PB3  H21  H22
CONECT      PB3    4 C3B  O53  O63  O73
CONECT      O53    1 PB3
CONECT      O63    2 PB3  H23
CONECT      O73    2 PB3  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H7     1 O55
xxCONECT      H8     1 O75
CONECT      H9     1 C5B
CONECT      H10    1 C5B
xxCONECT      H11    1 O35
xxCONECT      H12    1 O44
xxCONECT      H13    1 O24
xxCONECT      H14    1 O46
xxCONECT      H15    1 O26
xxCONECT      H16    1 O41
xxCONECT      H17    1 O31
xxCONECT      H18    1 O42
xxCONECT      H19    1 O22
xxCONECT      H20    1 O23
CONECT      H21    1 C3B
CONECT      H22    1 C3B
xxCONECT      H23    1 O63
xxCONECT      H24    1 O73
END   
HET    5A2             68
HETSYN     5A2 {[(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cycloh
HETSYN   2 5A2 exane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}b
HETSYN   3 5A2 is(phosphonic acid)
HETNAM     5A2 3,5-di-methylenebisphosphonate inositol tetrakisphospha
HETNAM   2 5A2 te
FORMUL      5A2    C8 H24 O28 P8

RESIDUE   5A3     61
CONECT      O31    1 PA1
CONECT      C2     4 C1   C3   O12  H1
CONECT      C1     4 C2   C6   O11  H2
CONECT      C4     4 C5   C3   O14  H3
CONECT      C5     4 C4   C6   O15  H4
CONECT      C6     4 C1   C5   O16  H5
CONECT      C3     4 C2   C4   O13  H6
CONECT      O11    2 C1   PA1
CONECT      O75    2 PB5  H7
CONECT      PB5    4 O75  O55  O65  CB5
CONECT      O55    1 PB5
CONECT      O65    2 PB5  H8
CONECT      CB5    4 PB5  PA5  H9   H10
CONECT      PA5    4 CB5  O25  O35  O15
CONECT      O25    1 PA5
CONECT      O35    2 PA5  H11
CONECT      O15    2 C5   PA5
CONECT      O16    2 C6   PA6
CONECT      PA6    4 O16  O46  O36  O26
CONECT      O46    1 PA6
CONECT      O36    2 PA6  H12
CONECT      O26    2 PA6  H13
CONECT      PA1    4 O31  O11  O41  O21
CONECT      O41    2 PA1  H14
CONECT      O21    2 PA1  H15
CONECT      O12    2 C2   PA2
CONECT      PA2    4 O12  O42  O22  O32
CONECT      O42    1 PA2
CONECT      O22    2 PA2  H16
CONECT      O32    2 PA2  H17
CONECT      O13    2 C3   PA3
CONECT      PA3    4 O13  O43  O33  O23
CONECT      O43    2 PA3  H18
CONECT      O33    1 PA3
CONECT      O23    2 PA3  H19
CONECT      O14    2 C4   PA4
CONECT      PA4    4 O14  O24  O44  O34
CONECT      O24    2 PA4  H20
CONECT      O44    2 PA4  H21
CONECT      O34    1 PA4
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C3
xxCONECT      H7     1 O75
xxCONECT      H8     1 O65
CONECT      H9     1 CB5
CONECT      H10    1 CB5
xxCONECT      H11    1 O35
xxCONECT      H12    1 O36
xxCONECT      H13    1 O26
xxCONECT      H14    1 O41
xxCONECT      H15    1 O21
xxCONECT      H16    1 O22
xxCONECT      H17    1 O32
xxCONECT      H18    1 O43
xxCONECT      H19    1 O23
xxCONECT      H20    1 O24
xxCONECT      H21    1 O44
END   
HET    5A3             61
HETSYN     5A3 {[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(p
HETSYN   2 5A3 hosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic
HETSYN   3 5A3  acid
HETNAM     5A3 Methylenebisphosphonate inositol pentakisphosphate
FORMUL      5A3    C7 H21 O26 P7

RESIDUE   5A4     56
CONECT      C1     4 C2   O1   O5   H1
CONECT      C6     4 C5   O6   H2   H3
CONECT      C5     4 C6   C4   O5   H4
CONECT      C3     4 C2   C4   O3   H5
CONECT      C10    4 CB4  H6   H7   H8
CONECT      C9     3 O3   O8   CB1
CONECT      C8     3 O2   O7   CA1
CONECT      F1     1 CA4
CONECT      C7     4 O1   H9   H10  H11
CONECT      C2     4 C1   C3   O2   H12
CONECT      O2     2 C8   C2
CONECT      O1     2 C1   C7
CONECT      C4     4 C5   C3   O4   H13
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   H14
CONECT      O6     2 C6   H15
CONECT      O8     1 C9
CONECT      O7     1 C8
CONECT      CA1    3 C8   CA6  CA2
CONECT      CB1    3 C9   CB2  CB6
CONECT      CB2    3 CB1  CB3  H16
CONECT      CB6    3 CB1  CB5  H17
CONECT      CB3    3 CB2  CB4  H18
CONECT      CB5    3 CB6  CB4  H19
CONECT      CB4    3 C10  CB3  CB5
CONECT      CA6    3 CA1  CA5  H20
CONECT      CA2    3 CA1  CA3  N1
CONECT      CA5    3 CA6  CA4  H21
CONECT      CA3    3 CA2  CA4  H22
CONECT      N1     3 CA2  ON1  ON2
CONECT      CA4    3 F1   CA5  CA3
CONECT      ON1    1 N1
CONECT      ON2    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C2
CONECT      H13    1 C4
CONECT      H14    1 O4
CONECT      H15    1 O6
CONECT      H16    1 CB2
CONECT      H17    1 CB6
CONECT      H18    1 CB3
CONECT      H19    1 CB5
CONECT      H20    1 CA6
CONECT      H21    1 CA5
CONECT      H22    1 CA3
END   
HET    5A4             56
HETNAM     5A4 methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzo
HETNAM   2 5A4 yl)-beta-D-talopyranoside
FORMUL      5A4    C22 H22 F N O10

RESIDUE   5A6     38
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      N18    3 C19  H2   H3
CONECT      C19    4 N18  C20  H5   H6
CONECT      C20    4 C19  C21  H7   H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  C34  H13  H14
CONECT      CA     4 C    C29  N    H15
CONECT      C29    4 CA   C30  H16  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    3 C30  N32  O35
CONECT      N32    2 C31  N33
CONECT      N33    2 N32  C34
CONECT      C34    3 C23  N33  O35
CONECT      O35    2 C31  C34
CONECT      N      3 CA   H20  H21
CONECT      H2     1 N18
CONECT      H3     1 N18
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 CA
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 N
CONECT      H21    1 N
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    5A6             38
HETNAM     5A6 (2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]
HETNAM   2 5A6 butanoic acid
FORMUL      5A6    C11 H20 N4 O3

RESIDUE   5A7     49
CONECT      O1     1 P2
CONECT      O3     2 P2   H1
CONECT      C11    3 C12  C10  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C9   H5
CONECT      C15    3 C16  C19  C8
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  N25
CONECT      C18    3 C17  C20  H7
CONECT      C19    3 C15  C20  N24
CONECT      C20    3 C18  C19  C21
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C26  N24
CONECT      C26    3 C23  C27  H10
CONECT      C27    3 C26  P2   H11
CONECT      C28    3 C29  N25  O30
CONECT      C29    4 C28  H12  H13  H14
CONECT      P2     4 O1   O3   C27  O4
CONECT      O4     2 P2   H15
CONECT      C5     3 C6   C8   H16
CONECT      C6     3 C5   C7   H17
CONECT      C7     3 C6   C10  H18
CONECT      C8     3 C15  C5   C9
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C7   C9
CONECT      N24    2 C19  C23
CONECT      N25    3 C17  C28  H19
CONECT      O30    1 C28
xxCONECT      H1     1 O3
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
xxCONECT      H15    1 O4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 N25
END   
HET    5A7             49
HETNAM     5A7 {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-y
HETNAM   2 5A7 l]ethenyl}phosphonic acid
FORMUL      5A7    C23 H19 N2 O4 P1

RESIDUE   5A8     61
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      N9     3 C4   C8   CAL
CONECT      CBF    3 CBK  CBG  CBC
CONECT      CBK    3 CBF  CBJ  H2
CONECT      CBJ    3 CBK  CBI  H3
CONECT      CBI    3 CBJ  CBH  H4
CONECT      CBH    3 CBI  CBG  H5
CONECT      CBG    3 CBF  CBH  NBD
CONECT      NBD    3 CBG  CBE  H6
CONECT      CBE    3 NBD  CBC  H7
CONECT      CBC    3 CBF  CBE  CBA
CONECT      CBA    4 CBC  CAZ  H8   H9
CONECT      CAZ    4 CBA  NAY  H10  H11
CONECT      NAY    3 CAZ  CAX  H12
CONECT      CAX    3 NAY  OBB  CAW
CONECT      OBB    1 CAX
CONECT      CAW    4 CAX  SAA  H13  H14
CONECT      SAA    2 CAW  C8
CONECT      C8     3 N9   SAA  N7
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H15  H16
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      CAL    4 N9   OAM  CAP  H17
CONECT      OAM    2 CAL  CAN
CONECT      CAP    4 CAL  OAQ  CAO  H18
CONECT      OAQ    2 CAP  H19
CONECT      CAO    4 CAP  OAR  CAN  H20
CONECT      OAR    2 CAO  H21
CONECT      CAN    4 OAM  CAO  CAS  H22
CONECT      CAS    4 CAN  NAT  H23  H24
CONECT      NAT    2 CAS  NAU
CONECT      NAU    2 NAT  NAV
CONECT      NAV    1 NAU
CONECT      H1     1 C2
CONECT      H2     1 CBK
CONECT      H3     1 CBJ
CONECT      H4     1 CBI
CONECT      H5     1 CBH
CONECT      H6     1 NBD
CONECT      H7     1 CBE
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 CAZ
CONECT      H11    1 CAZ
CONECT      H12    1 NAY
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 N6
CONECT      H16    1 N6
CONECT      H17    1 CAL
CONECT      H18    1 CAP
CONECT      H19    1 OAQ
CONECT      H20    1 CAO
CONECT      H21    1 OAR
CONECT      H22    1 CAN
CONECT      H23    1 CAS
CONECT      H24    1 CAS
END   
HET    5A8             61
HETNAM     5A8 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}
HETNAM   2 5A8 -2-oxoethyl)sulfanyl]adenosine
FORMUL      5A8    C22 H24 N10 O4 S1

RESIDUE   5A9     57
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 SAH  N7   N9
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBC    3 CBD  CAV  H1
CONECT      CBD    3 CBC  BR   CBE
CONECT      BR     1 CBD
CONECT      CBE    3 CBD  CAX  H2
CONECT      CAX    3 CBE  CAW  H3
CONECT      CAW    3 CAX  CAV  H4
CONECT      CAV    3 CBC  CAW  CAM
CONECT      CAM    4 CAV  CAL  H5   H6
CONECT      CAL    4 CAM  NAK  H7   H8
CONECT      NAK    3 CAL  CAJ  H9
CONECT      CAJ    3 NAK  OAB  CAI
CONECT      OAB    1 CAJ
CONECT      CAI    4 CAJ  SAH  H10  H11
CONECT      SAH    2 C8   CAI
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H12  H13
CONECT      C2     3 N1   N3   H14
CONECT      N9     3 C4   C8   CAR
CONECT      CAR    4 N9   OAS  CAZ  H15
CONECT      OAS    2 CAR  CAT
CONECT      CAZ    4 CAR  OAY  CBA  H16
CONECT      OAY    2 CAZ  H17
CONECT      CBA    4 CAZ  OBF  CAT  H18
CONECT      OBF    2 CBA  H19
CONECT      CAT    4 OAS  CBA  CAU  H20
CONECT      CAU    4 CAT  NBB  H21  H22
CONECT      NBB    2 CAU  NBG
CONECT      NBG    2 NBB  NBI
CONECT      NBI    1 NBG
CONECT      H1     1 CBC
CONECT      H2     1 CBE
CONECT      H3     1 CAX
CONECT      H4     1 CAW
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 NAK
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C2
CONECT      H15    1 CAR
CONECT      H16    1 CAZ
CONECT      H17    1 OAY
CONECT      H18    1 CBA
CONECT      H19    1 OBF
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAU
END   
HET    5A9             57
HETNAM     5A9 5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoeth
HETNAM   2 5A9 yl)sulfanyl]-5'-deoxyadenosine
FORMUL      5A9    C20 H22 Br1 N9 O4 S1

RESIDUE   5AA     44
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C9   C10
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    5AA             44
HETSYN     5AA PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
HETNAM     5AA N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      5AA    C12 H19 N6 O6 P1

RESIDUE   5AB     31
CONECT      B1     4 O2   O3   O4   C6
CONECT      C1     4 N1   C2   C3   C9
CONECT      N1     3 C1  H1N1 H2N1
CONECT      O1     2 C2   H17
CONECT      C2     3 C1   O1   O5
CONECT      O2     2 B1   HO2
CONECT      C3     4 C1   C4   H13  H23
CONECT      O3     2 B1   HO3
CONECT      C4     4 C3   C5   H14  H24
CONECT      O4     2 B1   HO4
CONECT      C5     4 C4   C6   H15  H25
CONECT      O5     1 C2
CONECT      C6     4 B1   C5   H16  H26
CONECT      C9     4 C1   H19  H29  H39
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      HO2    1 O2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      HO3    1 O3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      HO4    1 O4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
CONECT      H17    1 O1
END   
HET    5AB             31
HETNAM     5AB [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate
FORMUL      5AB    C7 H17 B1 N1 O5 1-

RESIDUE   5AC     15
CONECT      NAA    3 CAG HNAA HNAB
CONECT      CAG    3 NAA  OAC  CAI
CONECT      OAC    1 CAG
CONECT      CAI    3 CAG  CAH  NAE
CONECT      CAH    3 CAI  NAB  NAF
CONECT      NAB    3 CAH HNAC HNAD
CONECT      NAF    3 CAH  CAD HNAF
CONECT      CAD    3 NAF  NAE  HAD
CONECT      NAE    2 CAI  CAD
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT     HNAF    1 NAF
CONECT      HAD    1 CAD
END   
HET    5AC             15
HETNAM     5AC 5-amino-1H-imidazole-4-carboxamide
FORMUL      5AC    C4 H6 N4 O1

RESIDUE   5AD     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
END   
HET    5AD             31
HETNAM     5AD 5'-DEOXYADENOSINE
FORMUL      5AD    C10 H13 N5 O3

RESIDUE   5AE     29
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   N5
CONECT      N4     3 C4   H1   H2
CONECT      N5     2 C4   C6
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 N5   N1   H3
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H5
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      O5'    2 C5'  H8
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C1'  C3'  O2'  H11
CONECT      O2'    2 C2'  H12
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 O5'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
END   
HET    5AE             29
HETSYN     5AE 5-azacytidine
HETNAM     5AE 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-on
HETNAM   2 5AE e
FORMUL      5AE    C8 H12 N4 O5

RESIDUE   5AF     73
CONECT      C1     4 C5   H2   H4   H3
CONECT      C5     4 C1   C8   H6   H7
CONECT      C8     4 C5   C9   N17  H16
CONECT      C9     4 C8   C10  H15  H14
CONECT      C10    4 C9   H11  H13  H12
CONECT      N17    3 C8   C19  H18
CONECT      C19    4 N17  N20  C23  H19
CONECT      N20    3 C19  H21  H22
CONECT      C23    3 C19  C28  C24
CONECT      C28    3 C23  C30  H29
CONECT      C30    3 C28  C32  H31
CONECT      C24    3 C23  C26  H25
CONECT      C26    3 C24  C32  H27
CONECT      C32    3 C30  C26  C33
CONECT      C33    3 C32  O38  C34
CONECT      O38    2 C33  C39
CONECT      C34    3 C33  C36  H35
CONECT      C36    3 C34  C39  H37
CONECT      C39    3 O38  C36  C40
CONECT      C40    3 C39  C45  C41
CONECT      C45    3 C40  C47  H46
CONECT      C47    3 C45  C49  H48
CONECT      C41    3 C40  C43  H42
CONECT      C43    3 C41  C49  H44
CONECT      C49    3 C47  C43  C50
CONECT      C50    4 C49  N51  N54  H50
CONECT      N51    3 C50  H52  H53
CONECT      N54    3 C50  C56  H55
CONECT      C56    4 N54  C65  C58  H57
CONECT      C65    4 C56  C68  H67  H66
CONECT      C68    4 C65  H70  H69  H71
CONECT      C58    4 C56  C61  H59  H60
CONECT      C61    4 C58  H64  H62  H63
CONECT      H2     1 C1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H16    1 C8
CONECT      H15    1 C9
CONECT      H14    1 C9
CONECT      H11    1 C10
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H18    1 N17
CONECT      H19    1 C19
CONECT      H21    1 N20
CONECT      H22    1 N20
CONECT      H29    1 C28
CONECT      H31    1 C30
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H35    1 C34
CONECT      H37    1 C36
CONECT      H46    1 C45
CONECT      H48    1 C47
CONECT      H42    1 C41
CONECT      H44    1 C43
CONECT      H50    1 C50
CONECT      H52    1 N51
CONECT      H53    1 N51
CONECT      H55    1 N54
CONECT      H57    1 C56
CONECT      H67    1 C65
CONECT      H66    1 C65
CONECT      H70    1 C68
CONECT      H69    1 C68
CONECT      H71    1 C68
CONECT      H59    1 C58
CONECT      H60    1 C58
CONECT      H64    1 C61
CONECT      H62    1 C61
CONECT      H63    1 C61
END   
HET    5AF             73
HETNAM     5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      5AF    C28 H40 N4 O1

RESIDUE   5AG     59
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      N9     3 C4   C8   CAV
CONECT      CAA    2 CAB  H2
CONECT      CAB    2 CAA  CAC
CONECT      CAC    3 CAB  CAD  CBJ
CONECT      CAD    3 CAC  CAE  H3
CONECT      CBJ    3 CAC  CBI  H4
CONECT      CBI    3 CBJ  CBH  H5
CONECT      CBH    3 CBI  CAE  H6
CONECT      CAE    3 CAD  CBH  CAF
CONECT      CAF    4 CAE  CAG  H7   H8
CONECT      CAG    4 CAF  NAH  H9   H10
CONECT      NAH    3 CAG  CAI  H11
CONECT      CAI    3 NAH  OBG  CAJ
CONECT      OBG    1 CAI
CONECT      CAJ    4 CAI  SAK  H12  H13
CONECT      SAK    2 CAJ  C8
CONECT      C8     3 N9   SAK  N7
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H14  H15
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      CAV    4 N9   OBF  CAW  H16
CONECT      OBF    2 CAV  CBA
CONECT      CAW    4 CAV  OAX  CAY  H17
CONECT      OAX    2 CAW  H18
CONECT      CAY    4 CAW  OAZ  CBA  H19
CONECT      OAZ    2 CAY  H20
CONECT      CBA    4 OBF  CAY  CBB  H21
CONECT      CBB    4 CBA  NBC  H22  H23
CONECT      NBC    2 CBB  NBD
CONECT      NBD    2 NBC  NBE
CONECT      NBE    1 NBD
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAD
CONECT      H4     1 CBJ
CONECT      H5     1 CBI
CONECT      H6     1 CBH
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 NAH
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 CAV
CONECT      H17    1 CAW
CONECT      H18    1 OAX
CONECT      H19    1 CAY
CONECT      H20    1 OAZ
CONECT      H21    1 CBA
CONECT      H22    1 CBB
CONECT      H23    1 CBB
END   
HET    5AG             59
HETNAM     5AG 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amin
HETNAM   2 5AG o}-2-oxoethyl)sulfanyl]adenosine
FORMUL      5AG    C22 H23 N9 O4 S1

RESIDUE   5AH     98
CONECT      C1     4 C47 H11C H12C H13C
CONECT      C2     3 N3   C7   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C37
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C9   O11  C12  C19
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   N32 H101 H102
CONECT      O11    2 C8   H11
CONECT      C12    4 C8   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C8   N20  O31
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22  C30  H21
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C21  C25  C29
CONECT      O31    1 C19
CONECT      N32    3 C10  C33  N40
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C4   C36  C38
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      N40    3 N32  C41  H40
CONECT      C41    3 N40  C42  O50
CONECT      C42    4 C41  N51  C47  H42
CONECT      N51    3 C42  C43  H51
CONECT      C43    3 N51  O44  O46
CONECT      O44    2 C43  C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      O46    1 C43
CONECT      C47    4 C1   C42  C48  C49
CONECT      C48    4 C47 H481 H482 H483
CONECT      C49    4 C47 H491 H492 H493
CONECT      O50    1 C41
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H40    1 N40
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H51    1 N51
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    5AH             98
HETNAM     5AH METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)
HETNAM   2 5AH -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]
HETNAM   3 5AH -2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETH
HETNAM   4 5AH YLPROPYL]CARBAMATE
FORMUL      5AH    C40 H47 N5 O6

RESIDUE   5AJ     60
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      N9     3 C4   CAZ  C8
CONECT      NBH    1 NBG
CONECT      NBG    2 NBH  NBF
CONECT      NBF    2 NBG  CBE
CONECT      CBE    4 NBF  CBC  H3   H4
CONECT      CBC    4 CBE  OBD  CBB  H5
CONECT      OBD    2 CBC  CAZ
CONECT      CBB    4 CBC  OBI  CBA  H6
CONECT      OBI    2 CBB  H7
CONECT      CBA    4 CBB  OBJ  CAZ  H8
CONECT      OBJ    2 CBA  H9
CONECT      CAZ    4 N9   OBD  CBA  H10
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H11  H12
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   SAP
CONECT      SAP    2 C8   CAO
CONECT      CAO    4 SAP  CAM  H13  H14
CONECT      CAM    3 CAO  OAN  NAL
CONECT      OAN    1 CAM
CONECT      NAL    3 CAM  CAK  H15
CONECT      CAK    4 NAL  CAJ  H16  H17
CONECT      CAJ    4 CAK  CAH  H18  H19
CONECT      CAH    3 CAJ  NAI  NAG
CONECT      NAI    3 CAH  CAD  H20
CONECT      CAD    3 NAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  H21
CONECT      CAB    3 CAC  CAA  H22
CONECT      CAA    3 CAB  CAF  H23
CONECT      CAF    3 CAA  CAE  H24
CONECT      CAE    3 CAD  CAF  NAG
CONECT      NAG    2 CAH  CAE
CONECT      H1     1 C2
CONECT      H3     1 CBE
CONECT      H4     1 CBE
CONECT      H5     1 CBC
CONECT      H6     1 CBB
CONECT      H7     1 OBI
CONECT      H8     1 CBA
CONECT      H9     1 OBJ
CONECT      H10    1 CAZ
CONECT      H11    1 N6
CONECT      H12    1 N6
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 NAL
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 NAI
CONECT      H21    1 CAC
CONECT      H22    1 CAB
CONECT      H23    1 CAA
CONECT      H24    1 CAF
END   
HET    5AJ             60
HETNAM     5AJ 5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2
HETNAM   2 5AJ -oxoethyl)sulfanyl]-5'-deoxyadenosine
FORMUL      5AJ    C21 H23 N11 O4 S1

RESIDUE   5AK     56
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 SAU  N7   N9
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAK    3 CAW  CAY  H1
CONECT      CAW    3 CAK  BR   CAI
CONECT      BR     1 CAW
CONECT      CAI    3 CAW  CAG  H2
CONECT      CAG    3 CAI  CAJ  H3
CONECT      CAJ    3 CAG  CAY  H4
CONECT      CAY    3 CAK  CAJ  CAN
CONECT      CAN    4 CAY  CAM  H5   H6
CONECT      CAM    4 CAN  NAS  H7   H8
CONECT      NAS    3 CAM  CAV  H9
CONECT      CAV    3 NAS  OAB  CAO
CONECT      OAB    1 CAV
CONECT      CAO    4 CAV  SAU  H10  H11
CONECT      SAU    2 C8   CAO
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H12  H13
CONECT      C2     3 N1   N3   H14
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H15
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H16
CONECT      C5'    4 C4'  O5'  H17  H18
CONECT      O5'    2 C5'  H19
CONECT      C3'    4 C4'  O3'  C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      C2'    4 C1'  C3'  O2'  H22
CONECT      O2'    2 C2'  H23
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 NAS
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C2
CONECT      H15    1 C1'
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 O5'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
END   
HET    5AK             56
HETNAM     5AK 8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfan
HETNAM   2 5AK yl]adenosine
FORMUL      5AK    C20 H23 Br1 N6 O5 S1

RESIDUE   5AL     47
CONECT      C      3 O    CA   O3A
CONECT      N      3 CA   HN   H18
CONECT      O      1 C
CONECT      P      4 O1A  O2A  O3A  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   H19
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 P   HO1A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 C    P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H18    1 N
CONECT      H19    1 CA
END   
HET    5AL             47
HETSYN     5AL Alanyl Adenylate
HETNAM     5AL 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphor
HETNAM   2 5AL yl]adenosine
FORMUL      5AL    C13 H19 N6 O8 P1

RESIDUE   5AM     84
CONECT      C1     4 C8   O2  H11A H12A
CONECT      C3     3 O2   N4   O14
CONECT      C7     3 N23  N20  C6
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C16  C5  H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C22    3 N23  O21  C25
CONECT      N23    2 C7   C22
CONECT      N26    3 C27  C31  C25
CONECT      C27    4 N26  C28 H271 H272
CONECT      N29    3 C30  C32  C28
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    3 N29  C33  O34
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    4 C33  C36 H351 H352
CONECT      O2     2 C1   C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C15  N4   C6   H5
CONECT      O14    1 C3
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      N20    2 C7   O21
CONECT      O21    2 C22  N20
CONECT      O24    2 C6  HO24
CONECT      C25    4 C22  N26 H251 H252
CONECT      C28    4 C27  N29 H281 H282
CONECT      O34    1 C32
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 C37  C40  H38
CONECT      C39    3 C37  C41  H39
CONECT      C40    3 C38  C42  H40
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C40  C41  H42
CONECT      C6     4 C7   C5   O24  H6
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     HO24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H6     1 C6
END   
HET    5AM             84
HETNAM     5AM BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTA
HETNAM   2 5AM NOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL
HETNAM   3 5AM ]PENTYL}CARBAMATE
FORMUL      5AM    C31 H42 N6 O5

RESIDUE   5AN     14
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   F5
CONECT      C3     3 C4   C2   F3
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   HN1  HN2
CONECT      F5     1 C5
CONECT      F3     1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    5AN             14
HETNAM     5AN 3,5-DIFLUOROANILINE
FORMUL      5AN    C6 H5 F2 N1

RESIDUE   5AO     20
CONECT      NAA    3 CAJ HNAA HNAB
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAJ  HAC
CONECT      CAD    3 CAB  CAK  HAD
CONECT      CAE    3 NAH  OAI  HAE
CONECT      CAF    3 NAH  CAL  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      NAH    2 CAE  CAF
CONECT      OAI    2 CAE  CAL
CONECT      CAJ    3 NAA  CAC  CAG
CONECT      CAK    3 CAD  CAG  CAL
CONECT      CAL    3 CAF  OAI  CAK
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    5AO             20
HETNAM     5AO 3-(1,3-oxazol-5-yl)aniline
FORMUL      5AO    C9 H8 N2 O1

RESIDUE   5AP     45
CONECT      CL2    1 C17
CONECT      C17    3 CL2  C16  C11
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  CL1  C13
CONECT      CL1    1 C14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C17  C12  C10
CONECT      C10    3 C11  C19  N9
CONECT      C19    3 C10  C20  C22
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      C22    3 C19  N23  N1
CONECT      N23    3 C22 H231 H232
CONECT      N9     2 C10  C2
CONECT      C2     3 N9   N1   C3
CONECT      N1     2 C22  C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O25  C6
CONECT      O25    2 C5   C28
CONECT      C28    4 O25 H281 H282 H283
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O26
CONECT      C8     3 C3   C7   H8
CONECT      O26    2 C7   C29
CONECT      C29    4 O26 H291 H292 H293
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H4     1 C4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    5AP             45
HETNAM     5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXY
HETNAM   2 5AP PHENYL)PYRIMIDIN-4-AMINE
FORMUL      5AP    C19 H18 Cl2 N4 O2

RESIDUE   5AQ     56
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      N9     3 C4   C8   C1'
CONECT      CBA    3 CBB  CAZ  H2
CONECT      CBB    3 CBA  CBC  H3
CONECT      CBC    3 CBB  CBD  H4
CONECT      CBD    3 CBC  CBE  H5
CONECT      CBE    3 CBD  CAZ  H6
CONECT      CAZ    3 CBA  CBE  CAY
CONECT      CAY    4 CAZ  CAX  H7   H8
CONECT      CAX    4 CAY  NAW  H9   H10
CONECT      NAW    3 CAX  CAV  H11
CONECT      CAV    3 NAW  OBF  CAU
CONECT      OBF    1 CAV
CONECT      CAU    4 CAV  SAT  H12  H13
CONECT      SAT    2 CAU  C8
CONECT      C8     3 N9   SAT  N7
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H14  H15
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C1'    4 N9   O4'  C2'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H17
CONECT      C5'    4 C4'  O5'  H18  H19
CONECT      O5'    2 C5'  H20
CONECT      C3'    4 C4'  O3'  C2'  H21
CONECT      O3'    2 C3'  H22
CONECT      C2'    4 C1'  C3'  O2'  H23
CONECT      O2'    2 C2'  H24
CONECT      H1     1 C2
CONECT      H2     1 CBA
CONECT      H3     1 CBB
CONECT      H4     1 CBC
CONECT      H5     1 CBD
CONECT      H6     1 CBE
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 NAW
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C1'
CONECT      H17    1 C4'
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 O5'
CONECT      H21    1 C3'
CONECT      H22    1 O3'
CONECT      H23    1 C2'
CONECT      H24    1 O2'
END   
HET    5AQ             56
HETNAM     5AQ 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenos
HETNAM   2 5AQ ine
FORMUL      5AQ    C20 H24 N6 O5 S1

RESIDUE   5AR     35
CONECT      O01    1 C02
CONECT      C02    3 O01  C27  OXT
CONECT      N18    3 H22  C6   H2
CONECT      C27    4 C02  C28  N35  H29
CONECT      C28    4 C27  C29  H30  H31
CONECT      C29    4 C28  H32  H33  C5
CONECT      N35    3 C27  H35  H1
CONECT      H22    1 N18
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H35    1 N35
CONECT      N1     2 N2   C5
CONECT      N2     2 N1   C4
CONECT      C4     3 N2   O1   C1
CONECT      O1     2 C4   C5
CONECT      C5     3 C29  N1   O1
CONECT      C1     4 C4   C2   H34  H45
CONECT      C2     4 C1   C3   H46  H47
CONECT      C3     4 C2   C6   H48  H49
CONECT      C6     4 N18  H23  H24  C3
CONECT      H34    1 C1
CONECT      H45    1 C1
CONECT      H46    1 C2
CONECT      H47    1 C2
CONECT      H48    1 C3
CONECT      H49    1 C3
CONECT      H2     1 N18
CONECT      OXT    2 C02  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N35
END   
HET    5AR             35
HETNAM     5AR (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]b
HETNAM   2 5AR utanoic acid
FORMUL      5AR    C10 H18 N4 O3

RESIDUE   5AS     43
CONECT      S      4 N1S  O2S  O3S  O5'
CONECT      N1S    3 S    C10  H1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N1S  C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H1S    1 N1S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5AS             43
HETNAM     5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
FORMUL      5AS    C12 H18 N6 O6 S1

RESIDUE   5AT     32
CONECT      N5'    3 C5' HN51 HN52
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 N5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HN51    1 N5'
CONECT     HN52    1 N5'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    5AT             32
HETNAM     5AT 5'-AMINO-5'-DEOXYTHYMIDINE
FORMUL      5AT    C10 H15 N3 O4

RESIDUE   5AU     84
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    4 N01  C03  C45  H02
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08 HN07
CONECT      C08    4 N07  C09  C38  H08
CONECT      C09    4 C08  S10  H09 H09A
CONECT      S10    2 C09  AS1
CONECT      S12    2 C13  AS1
CONECT      C13    4 S12  C14  H13 H13A
CONECT      C14    4 C13  N15  C25  H14
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  N21  C22  H20
CONECT      N21    3 C20 HN21 HN2A
CONECT      C22    3 C20  O23  O24
CONECT      O23    2 C22 HO23
CONECT      O24    1 C22
CONECT      C25    3 C14  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28 HN27
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    3 C28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29 HO31
CONECT      C32    3 C33  C37  AS1
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C38    3 C08  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  H41 H41A
CONECT      C42    3 C41  O43  O44
CONECT      O43    2 C42 HO43
CONECT      O44    1 C42
CONECT      C45    3 C02  O46  O47
CONECT      O46    2 C45 HO46
CONECT      O47    1 C45
CONECT      AS1    3 S10  S12  C32
CONECT      H20    1 C20
CONECT     HN40    1 N40
CONECT     HN01    1 N01
CONECT     HN21    1 N21
CONECT      H41    1 C41
CONECT     HN0A    1 N01
CONECT     HN2A    1 N21
CONECT     H41A    1 C41
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H13    1 C13
CONECT      H33    1 C33
CONECT     H03A    1 C03
CONECT     H13A    1 C13
CONECT      H04    1 C04
CONECT      H14    1 C14
CONECT      H34    1 C34
CONECT     H04A    1 C04
CONECT     HN15    1 N15
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     HN07    1 N07
CONECT     HN27    1 N27
CONECT      H37    1 C37
CONECT      H08    1 C08
CONECT      H18    1 C18
CONECT      H28    1 C28
CONECT     H18A    1 C18
CONECT     H28A    1 C28
CONECT      H09    1 C09
CONECT      H19    1 C19
CONECT     H09A    1 C09
CONECT     H19A    1 C19
CONECT     HO23    1 O23
CONECT     HO31    1 O31
CONECT     HO43    1 O43
CONECT     HO46    1 O46
END   
HET    5AU             84
HETNAM     5AU Di-glutathione-PhenylArsine
FORMUL      5AU    C26 H37 As1 N6 O12 S2

RESIDUE   5AV     31
CONECT      C2     3 N    C1   N8
CONECT      C3     3 N4   C7   N
CONECT      N4     2 C3   C
CONECT      C7     3 C3   C6   H1
CONECT      C9     4 C10  N8   H2   H3
CONECT      C10    3 C9   C13  S
CONECT      C11    3 C15  S    N12
CONECT      C13    3 C10  N12  C14
CONECT      C15    4 C11  H4   H5   H6
CONECT      C      3 N4   CL   C1
CONECT      N      3 C2   C3   N5
CONECT      S      2 C10  C11
CONECT      CL     1 C
CONECT      C1     3 C2   C    H7
CONECT      N5     2 N    C6
CONECT      C6     3 C7   N5   H8
CONECT      N8     3 C2   C9   H9
CONECT      N12    2 C11  C13
CONECT      C14    4 C13  H10  H11  H12
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C1
CONECT      H8     1 C6
CONECT      H9     1 N8
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
END   
HET    5AV             31
HETNAM     5AV 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyraz
HETNAM   2 5AV olo[1,5-a]pyrimidin-7-amine
FORMUL      5AV    C12 H12 Cl1 N5 S1

RESIDUE   5AW     77
CONECT      O25    1 C24
CONECT      C24    3 O25  O26  N23
CONECT      O26    2 C24  C27
CONECT      C27    4 O26  C28  H1   H2
CONECT      C28    3 C27  S32  C29
CONECT      S32    2 C28  C31
CONECT      C31    3 S32  N30  H3
CONECT      N30    2 C31  C29
CONECT      C29    3 C28  N30  H4
CONECT      N23    3 C24  C21  H5
CONECT      C21    4 N23  C22  C20  H6
CONECT      C22    4 C21  H7   H8   H9
CONECT      C20    4 C21  C19  H10  H11
CONECT      C19    4 C20  C17  H12  H13
CONECT      C17    4 C19  C18  N16  H14
CONECT      C18    4 C17  H15  H16  H17
CONECT      N16    3 C17  C14  H18
CONECT      C14    3 N16  O15  C13
CONECT      O15    1 C14
CONECT      C13    4 C14  C33  N12  H19
CONECT      C33    4 C13  C35  C34  H20
CONECT      C35    4 C33  H21  H22  H23
CONECT      C34    4 C33  H24  H25  H26
CONECT      N12    3 C13  C10  H27
CONECT      C10    3 N12  O11  N08
CONECT      O11    1 C10
CONECT      N08    3 C10  C09  C07
CONECT      C09    4 N08  H28  H29  H30
CONECT      C07    4 N08  C06  H31  H32
CONECT      C06    3 C07  N05  C36
CONECT      N05    2 C06  C04
CONECT      C36    3 C06  S37  H33
CONECT      S37    2 C36  C04
CONECT      C04    3 N05  S37  C02
CONECT      C02    4 C04  C03  C01  H34
CONECT      C03    4 C02  H35  H36  H37
CONECT      C01    4 C02  H38  H39  H40
CONECT      H1     1 C27
CONECT      H2     1 C27
CONECT      H3     1 C31
CONECT      H4     1 C29
CONECT      H5     1 N23
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N16
CONECT      H19    1 C13
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 N12
CONECT      H28    1 C09
CONECT      H29    1 C09
CONECT      H30    1 C09
CONECT      H31    1 C07
CONECT      H32    1 C07
CONECT      H33    1 C36
CONECT      H34    1 C02
CONECT      H35    1 C03
CONECT      H36    1 C03
CONECT      H37    1 C03
CONECT      H38    1 C01
CONECT      H39    1 C01
CONECT      H40    1 C01
END   
HET    5AW             77
HETNAM     5AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 5AW arbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbo
HETNAM   3 5AW nyl]amino}hexan-2-yl]-D-valinamide
FORMUL      5AW    C25 H40 N6 O4 S2

RESIDUE   5AX     29
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C4   C2   O3   H3
CONECT      N2     3 C7   C2   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    5AX             29
HETNAM     5AX 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL
FORMUL      5AX    C8 H15 N1 O5

RESIDUE   5AY     49
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   N4   N5
CONECT      N4     3 C3   N19  C
CONECT      C7     3 C6   C8   C24
CONECT      C9     4 C10  O    H2   H3
CONECT      C10    4 C9   C11  C12  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C10  C11  C13  H7
CONECT      C13    3 C12  C14  N18
CONECT      C15    3 C14  C16  H8
CONECT      N19    2 N4   C20
CONECT      C20    3 N19  C21  H9
CONECT      C21    3 C20  C    H10
CONECT      N23    2 N22  C24
CONECT      C      3 N4   C21  N
CONECT      N      2 C    C1
CONECT      O      2 C9   C1
CONECT      C1     3 C2   N    O
CONECT      N5     3 C3   C6   H11
CONECT      C6     4 C7   N5   H12  H13
CONECT      C8     3 C7   N22  H14
CONECT      C14    3 C13  C15  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C13  C17
CONECT      N22    3 N23  C8   C25
CONECT      C24    3 C7   N23  H18
CONECT      C25    4 N22  H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 N5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    5AY             49
HETNAM     5AY N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyr
HETNAM   2 5AY idin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-
HETNAM   3 5AY 7-amine
FORMUL      5AY    C20 H21 N7 O1

RESIDUE   5AZ     12
CONECT      C1     3 N2   N6   O8
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  H1N7 H2N7
CONECT      O8     1 C1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT     H1N7    1 N7
CONECT     H2N7    1 N7
END   
HET    5AZ             12
HETSYN     5AZ 5-Azacytosine
HETNAM     5AZ 6-amino-1,3,5-triazin-2(1H)-one
FORMUL      5AZ    C3 H4 N4 O1

RESIDUE   5B0     30
CONECT      OAE    2 PAP  HAE
CONECT      PAP    4 OAE  OAF  OAC  CAJ
CONECT      OAF    2 PAP  HAF
CONECT      OAC    1 PAP
CONECT      CAJ    4 PAP  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAN HAI1 HAI2
CONECT      CAN    3 CAI  CAH  CAO
CONECT      CAH    3 CAN  NAK  HAH
CONECT      NAK    2 CAH  CAL
CONECT      CAL    3 NAK  CAA  CAM
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAM    3 CAL  OAD  CAO
CONECT      OAD    2 CAM  HAD
CONECT      CAO    3 CAN  CAM  C1
CONECT      C1     4 CAO  O2  H11C H12C
CONECT      O2     2 C1   H2
xxCONECT      HAE    1 OAE
xxCONECT      HAF    1 OAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 OAD
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 O2
END   
HET    5B0             30
HETNAM     5B0 {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]et
HETNAM   2 5B0 hyl}phosphonic acid
FORMUL      5B0    C9 H14 N1 O5 P1

RESIDUE   5B1     17
CONECT      C7     3 C6   C1   C2
CONECT      C6     3 C7   C5   H6
CONECT      C1     3 C7   N1   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     3 C6   C4   BR1
CONECT      C4     3 C5   C3   H4
CONECT      BR1    1 C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   N3
CONECT      N3     3 C2   N2   HN3
CONECT      N2     2 C1   N3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN3    1 N3
END   
HET    5B1             17
HETNAM     5B1 5-bromo-1H-indazol-3-amine
FORMUL      5B1    C7 H6 Br1 N3

RESIDUE   5B2     27
CONECT      C7     3 C6   C1   C2
CONECT      C6     3 C7   C5   H6
CONECT      C1     3 C7   N1   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   N3
CONECT      N3     3 C2   N2   HN3
CONECT      N2     2 C1   N3
CONECT      C8     3 C5   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    5B2             27
HETNAM     5B2 5-phenyl-1H-indazol-3-amine
FORMUL      5B2    C13 H11 N3

RESIDUE   5B3     44
CONECT      O1     1 S1
CONECT      C7     3 C6   C8   H7
CONECT      O2     1 S1
CONECT      C6     3 C7   C5   H6
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   S1   HN1
CONECT      C5     3 C6   S1   C10
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C2     4 C1   N1   C4   C3
CONECT      S1     4 O1   O2   N1   C5
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C11
CONECT      C11    3 C8   C17  C12
CONECT      C17    3 C11  C16  H17
CONECT      C16    3 C17  C15  C14
CONECT      C15    3 C16  N4   N3
CONECT      N4     3 C15  HN4 HN4A
CONECT      N3     2 C15  N2
CONECT      N2     3 N3   C14  HN2
CONECT      C14    3 C16  N2   C13
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    5B3             44
HETNAM     5B3 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonam
HETNAM   2 5B3 ide
FORMUL      5B3    C17 H20 N4 O2 S1

RESIDUE   5B4     57
CONECT      C1     3 C2   C6   F7
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   F8
CONECT      C5     3 C4   N22  C6
CONECT      O9     2 C2   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C16  N13
CONECT      C14    3 C15  N13  H3
CONECT      C16    3 C12  C20  C17
CONECT      C15    3 C10  C14  H4
CONECT      F37    1 C34
CONECT      C34    3 F37  C33  C35
CONECT      C33    3 C34  C32  H5
CONECT      C32    3 C33  C31  H6
CONECT      C35    3 C34  C36  H7
CONECT      C36    3 C35  C31  H8
CONECT      C31    3 C32  C36  N30
CONECT      N30    3 C31  C26  H9
CONECT      C26    3 N30  O27  C25
CONECT      O27    1 C26
CONECT      C25    4 C26  C29  C28  C23
CONECT      C29    4 C25  C28  H10  H11
CONECT      C28    4 C25  C29  H12  H13
CONECT      C23    3 C25  O24  N22
CONECT      O24    1 C23
CONECT      N22    3 C5   C23  H14
CONECT      C6     3 C1   C5   H15
CONECT      F7     1 C1
CONECT      F8     1 C4
CONECT      N13    2 C12  C14
CONECT      C20    3 C16  N19  H16
CONECT      N19    3 C20  C21  N18
CONECT      C21    4 N19  H17  H18  H19
CONECT      N18    2 N19  C17
CONECT      C17    3 C16  N18  H20
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C33
CONECT      H6     1 C32
CONECT      H7     1 C35
CONECT      H8     1 C36
CONECT      H9     1 N30
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 N22
CONECT      H15    1 C6
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C17
END   
HET    5B4             57
HETSYN     5B4 ALTIRATINIB ANALOG DP-4157
HETNAM     5B4 N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin
HETNAM   2 5B4 -4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-d
HETNAM   3 5B4 icarboxam ide
FORMUL      5B4    C26 H20 F3 N5 O3

RESIDUE   5B5     88
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C16    4 N11  C17  H14  H15
CONECT      C17    4 C16  O18  C19  H16
CONECT      O18    2 C17  H17
CONECT      C19    4 C17  N20  C32  H18
CONECT      N20    3 C19  C21  H19
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C31  C51  H20
CONECT      C25    4 O26  C51  H21  H22
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H23
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H24  H25
CONECT      C30    4 C29  C31  N52  H26
CONECT      C31    4 C24  C27  C30  H27
CONECT      C32    4 C19  C38  H28  H29
CONECT      C33    3 C34  C38  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C35  C37  H33
CONECT      C37    3 C36  C38  H34
CONECT      C38    3 C32  C33  C37
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H35  H36  H37
CONECT      C51    4 C24  C25  H38  H39
CONECT      N52    3 C30  C53  H40
CONECT      C53    4 N52  C54  H42  H43
CONECT      C54    4 C53  H44  H45  H46
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 O18
CONECT      H18    1 C19
CONECT      H19    1 N20
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C51
CONECT      H39    1 C51
CONECT      H40    1 N52
CONECT      H42    1 C53
CONECT      H43    1 C53
CONECT      H44    1 C54
CONECT      H45    1 C54
CONECT      H46    1 C54
END   
HET    5B5             88
HETNAM     5B5 (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]p
HETNAM   2 5B5 yran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfo
HETNAM   3 5B5 nyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      5B5    C31 H45 N3 O8 S1

RESIDUE   5B6     49
CONECT      O3     2 P1   H1
CONECT      P1     4 O3   O4   O2   O5
CONECT      O4     1 P1
CONECT      O2     2 P1   H2
CONECT      O5     2 P1   C9
CONECT      C9     4 O5   C8   H3   H4
CONECT      C8     3 C9   C6   C10
CONECT      C6     3 C8   C5   C7
CONECT      C5     3 C6   O1   C3
CONECT      O1     2 C5   H5
CONECT      C3     3 C5   C4   N2
CONECT      C4     4 C3   H6   H7   H8
CONECT      N2     2 C3   C10
CONECT      C10    3 C8   N2   H9
CONECT      C7     4 C6   N1   H10  H11
CONECT      N1     2 C7   C1
CONECT      C1     3 N1   C2   H12
CONECT      C2     3 C1   N3   C14
CONECT      N3     2 C2   C11
CONECT      C11    3 N3   C12  C15
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  O6   C14
CONECT      O6     2 C13  H14
CONECT      C14    3 C2   C13  H15
CONECT      C15    3 C11  N4   C16
CONECT      N4     2 C15  C19
CONECT      C19    3 N4   C18  H16
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C18  C16  H18
CONECT      C16    3 C15  C17  H19
xxCONECT      H1     1 O3
xxCONECT      H2     1 O2
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 O1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C10
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C1
CONECT      H13    1 C12
CONECT      H14    1 O6
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C16
END   
HET    5B6             49
HETNAM     5B6 [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)meth
HETNAM   2 5B6 ylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihyd
HETNAM   3 5B6 rogen phosphate
FORMUL      5B6    C19 H19 N4 O6 P1

RESIDUE   5B7     84
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C16    4 N11  C17  H14  H15
CONECT      C17    4 C16  O18  C19  H16
CONECT      O18    2 C17  H17
CONECT      C19    4 C17  N20  C32  H18
CONECT      N20    3 C19  C21  H19
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H20
CONECT      C25    4 C24  C44  H21  H22
CONECT      O26    2 C27  C44
CONECT      C27    4 O26  O28  C31  H23
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H24  H25
CONECT      C30    4 C29  C31  O41  H26
CONECT      C31    4 C24  C27  C30  H27
CONECT      C32    4 C19  C38  H28  H29
CONECT      C33    3 C34  C38  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C35  C37  H33
CONECT      C37    3 C36  C38  H34
CONECT      C38    3 C32  C33  C37
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H35  H36  H37
CONECT      O41    2 C30  C42
CONECT      C42    4 O41  H38  H39  H40
CONECT      C44    4 C25  O26  H41  H42
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 O18
CONECT      H18    1 C19
CONECT      H19    1 N20
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C42
CONECT      H39    1 C42
CONECT      H40    1 C42
CONECT      H41    1 C44
CONECT      H42    1 C44
END   
HET    5B7             84
HETNAM     5B7 (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-
HETNAM   2 5B7 4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](
HETNAM   3 5B7 2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      5B7    C30 H42 N2 O9 S1

RESIDUE   5B8    105
CONECT      CAW    4 CAO  CBS  H1   H2
CONECT      CAO    4 CAW  CAN  H3   H4
CONECT      CAN    4 CAO  CAP  H5   H6
CONECT      CAP    4 CAN  CAX  H7   H8
CONECT      CAX    4 CAP  CBS  H9   H10
CONECT      CBS    4 CAW  CAX  CBU  H11
CONECT      CBU    4 CBS  CBQ  CBK  H12
CONECT      CBQ    4 CBU  CAC  OAF  H13
CONECT      CAC    4 CBQ  H14  H15  H16
CONECT      OAF    2 CBQ  H17
CONECT      CBK    3 CBU  OAE  N
CONECT      OAE    1 CBK
CONECT      N      3 CBK  CBA  CA
CONECT      CBA    4 N    CAR  H18  H19
CONECT      CAR    4 CBA  CAQ  H20  H21
CONECT      CAQ    4 CAR  CB   H22  H23
CONECT      CB     4 CAQ  CA   H24  H25
CONECT      CA     4 N    CB   C    H26
CONECT      C      3 CA   O    OBI
CONECT      O      1 C
CONECT      OBI    2 C    CBR
CONECT      CBR    4 OBI  CAZ  CBN  H27
CONECT      CAZ    4 CBR  CAV  H28  H29
CONECT      CAV    4 CAZ  CBL  H30  H31
CONECT      CBL    3 CAV  CAM  CAJ
CONECT      CAM    3 CBL  CBP  H32
CONECT      CAJ    3 CBL  CAK  H33
CONECT      CAK    3 CAJ  CBO  H34
CONECT      CBO    3 CAK  OBE  CBP
CONECT      OBE    2 CBO  CAA
CONECT      CAA    4 OBE  H35  H36  H37
CONECT      CBP    3 CAM  CBO  OBF
CONECT      OBF    2 CBP  CAB
CONECT      CAB    4 OBF  H38  H39  H40
CONECT      CBN    3 CBR  CAL  CAI
CONECT      CAL    3 CBN  CBM  H41
CONECT      CAI    3 CBN  CAG  H42
CONECT      CAG    3 CAI  CAH  H43
CONECT      CAH    3 CAG  CBM  H44
CONECT      CBM    3 CAL  CAH  OBH
CONECT      OBH    2 CBM  CAU
CONECT      CAU    4 OBH  CBD  H45  H46
CONECT      CBD    4 CAU  NBV  H47  H48
CONECT      NBV    3 CBD  CBB  CBC
CONECT      CBB    4 NBV  CAS  H50  H51
CONECT      CAS    4 CBB  OBG  H52  H53
CONECT      OBG    2 CAS  CAT
CONECT      CAT    4 OBG  CBC  H54  H55
CONECT      CBC    4 NBV  CAT  H56  H57
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CBS
CONECT      H12    1 CBU
CONECT      H13    1 CBQ
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 OAF
CONECT      H18    1 CBA
CONECT      H19    1 CBA
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CB
CONECT      H25    1 CB
CONECT      H26    1 CA
CONECT      H27    1 CBR
CONECT      H28    1 CAZ
CONECT      H29    1 CAZ
CONECT      H30    1 CAV
CONECT      H31    1 CAV
CONECT      H32    1 CAM
CONECT      H33    1 CAJ
CONECT      H34    1 CAK
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAB
CONECT      H39    1 CAB
CONECT      H40    1 CAB
CONECT      H41    1 CAL
CONECT      H42    1 CAI
CONECT      H43    1 CAG
CONECT      H44    1 CAH
CONECT      H45    1 CAU
CONECT      H46    1 CAU
CONECT      H47    1 CBD
CONECT      H48    1 CBD
CONECT      H50    1 CBB
CONECT      H51    1 CBB
CONECT      H52    1 CAS
CONECT      H53    1 CAS
CONECT      H54    1 CAT
CONECT      H55    1 CAT
CONECT      H56    1 CBC
CONECT      H57    1 CBC
END   
HET    5B8            105
HETNAM     5B8 (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)et
HETNAM   2 5B8 hoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydro
HETNAM   3 5B8 xybutanoyl]piperidine-2-carboxylate
FORMUL      5B8    C39 H56 N2 O8

RESIDUE   5B9     35
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C11    3 C6   C7   H1
CONECT      C12    3 C8   C9   H2
CONECT      C13    3 C14  C15  O10
CONECT      C14    3 C13  C16  C17
CONECT      C15    3 C13  C18  H3
CONECT      C16    3 C14  C19  H4
CONECT      C17    3 C14  O20  O21
CONECT      C18    3 C15  C19  H5
CONECT      C19    3 C16  C18  H6
CONECT      C4     3 C1   C9   H7
CONECT      C5     4 C2   O10  H8   H9
CONECT      C6     3 C2   C11  H10
CONECT      C7     3 C3   C11  H11
CONECT      C8     3 C3   C12  H12
CONECT      C9     3 C12  C4   H13
CONECT      O10    2 C13  C5
CONECT      O20    2 C17  H14
CONECT      O21    1 C17
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 O20
END   
HET    5B9             35
HETNAM     5B9 2-(naphthalen-1-ylmethoxy)benzoic acid
FORMUL      5B9    C18 H14 O3

RESIDUE   5BA     62
CONECT      CAO    4 CAM  N    H1   H2
CONECT      CAM    4 CAO  NBD  H3   H4
CONECT      NBD    3 CAM  CAD  CAN
CONECT      CAD    4 NBD  H6   H7   H8
CONECT      CAN    4 NBD  CAP  H9   H10
CONECT      CAP    4 CAN  N    H11  H12
CONECT      N      3 CAO  CAP  CA
CONECT      CA     4 N    C    H14  H15
CONECT      C      3 CA   O    CAV
CONECT      O      1 C
CONECT      CAV    3 C    CAJ  CAH
CONECT      CAJ    3 CAV  CAY  H16
CONECT      CAH    3 CAV  CAI  H17
CONECT      CAI    3 CAH  CAW  H18
CONECT      CAW    3 CAI  OAT  CAY
CONECT      OAT    2 CAW  CAL
CONECT      CAL    4 OAT  CAK  H19  H20
CONECT      CAK    4 CAL  CAA  H21  H22
CONECT      CAA    4 CAK  H23  H24  H25
CONECT      CAY    3 CAJ  CAW  CAZ
CONECT      CAZ    3 CAY  NAR  NAS
CONECT      NAR    2 CAZ  CBA
CONECT      NAS    3 CAZ  CBB  H5
CONECT      CBB    3 NAS  OAF  CAX
CONECT      OAF    1 CBB
CONECT      CAX    3 CBB  BR   CBA
CONECT      BR     1 CAX
CONECT      CBA    3 NAR  CAX  CBC
CONECT      CBC    4 CBA  CAC  CAB  H27
CONECT      CAC    4 CBC  H28  H29  H30
CONECT      CAB    4 CBC  H31  H32  H33
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H14    1 CA
CONECT      H15    1 CA
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 CAI
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H27    1 CBC
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 CAC
CONECT      H31    1 CAB
CONECT      H32    1 CAB
CONECT      H33    1 CAB
CONECT      H5     1 NAS
END   
HET    5BA             62
HETNAM     5BA 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxy
HETNAM   2 5BA phenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one
FORMUL      5BA    C23 H31 Br1 N4 O3

RESIDUE   5BB     72
CONECT      CAU    4 CAS  NBH  H1   H2
CONECT      CAS    4 CAU  NBG  H3   H4
CONECT      NBG    3 CAS  CAC  CAT
CONECT      CAC    4 NBG  H6   H7   H8
CONECT      CAT    4 NBG  CAV  H9   H10
CONECT      CAV    4 CAT  NBH  H11  H12
CONECT      NBH    3 CAU  CAV  SBI
CONECT      SBI    4 NBH  OAE  OAF  CAZ
CONECT      OAE    1 SBI
CONECT      OAF    1 SBI
CONECT      CAZ    3 SBI  CAJ  CAH
CONECT      CAJ    3 CAZ  CBD  H13
CONECT      CAH    3 CAZ  CAI  H14
CONECT      CAI    3 CAH  CBA  H15
CONECT      CBA    3 CAI  OAY  CBD
CONECT      OAY    2 CBA  CAL
CONECT      CAL    4 OAY  CAB  H16  H17
CONECT      CAB    4 CAL  H18  H19  H20
CONECT      CBD    3 CAJ  CBA  CBE
CONECT      CBE    3 CBD  NAW  NAX
CONECT      NAW    2 CBE  CBB
CONECT      NAX    3 CBE  CBF  H21
CONECT      CBF    3 NAX  OAD  CBC
CONECT      OAD    1 CBF
CONECT      CBC    3 CBF  BR   CBB
CONECT      BR     1 CBC
CONECT      CBB    3 NAW  CBC  CAR
CONECT      CAR    4 CBB  CAQ  H22  H23
CONECT      CAQ    4 CAR  CAP  H24  H5
CONECT      CAP    4 CAQ  CAO  H25  H35
CONECT      CAO    4 CAP  CAN  H26  H36
CONECT      CAN    4 CAO  CAM  H27  H37
CONECT      CAM    4 CAN  CAK  H28  H29
CONECT      CAK    4 CAM  CAA  H30  H31
CONECT      CAA    4 CAK  H32  H33  H34
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H13    1 CAJ
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 NAX
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H24    1 CAQ
CONECT      H25    1 CAP
CONECT      H26    1 CAO
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAK
CONECT      H31    1 CAK
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H5     1 CAQ
CONECT      H35    1 CAP
CONECT      H36    1 CAO
CONECT      H37    1 CAN
END   
HET    5BB             72
HETNAM     5BB 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl
HETNAM   2 5BB ]phenyl}-6-octylpyrimidin-4(3H)-one
FORMUL      5BB    C25 H37 Br1 N4 O4 S1

RESIDUE   5BC     74
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C37
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C16  C17  C37
CONECT      C14    3 C15  C18  O36
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 C13  C15  H16
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C23  C24  O32
CONECT      C20    3 C21  C24  C27
CONECT      C21    3 C20  C22  N26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      C24    3 C19  C20  H24
CONECT      C25    3 N26  C27  H25
CONECT      N26    3 C21  C25  C31
CONECT      C27    3 C20  C25  H27
CONECT      C28    3 O29  O30  C31
CONECT      O29    2 C28 HO29
CONECT      O30    1 C28
CONECT      C31    4 N26  C28  H31 H31A
CONECT      O32    2 C19  C33
CONECT      C33    4 O32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  O36  H35 H35A
CONECT      O36    2 C14  C35
CONECT      C37    3 C7   C13  O38
CONECT      O38    1 C37
CONECT      C39    4 C15  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HO29    1 O29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    5BC             74
HETNAM     5BC (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propox
HETNAM   2 5BC y}-1H-indol-1-yl)acetic acid
FORMUL      5BC    C35 H33 N1 O5

RESIDUE   5BD     54
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   C4
CONECT      C5     3 C6   C16  H5
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     3 O1   N1   C17
CONECT      C11    3 C1   C12  C14
CONECT      C12    3 C11  C13  C4
CONECT      C13    3 C12  O2   C16
CONECT      C14    3 C11  O3   C15
CONECT      O1     1 C9
CONECT      N1     3 C3   C9   H81
CONECT      C4     3 C3   C12  H4
CONECT      O2     1 C13
CONECT      O3     1 C14
CONECT      C15    3 C8   C14  C16
CONECT      C16    3 C5   C13  C15
CONECT      N2     3 C6   C10  HN2
CONECT      C10    3 N2   O4   C18
CONECT      O4     1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      C17    4 C9   H9   N3   H10
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      C18    4 C10  H11  H12  N4
CONECT      H81    1 N1
CONECT      H9     1 C17
CONECT      N3     3 C17  C19  C20
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      N4     3 C18  C21  C22
CONECT      C19    4 N3   H16  H17  H18
CONECT      C20    4 N3   H13  H14  H15
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      C21    4 N4   H19  H20  H21
CONECT      C22    4 N4   H22  H23  H24
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
END   
HET    5BD             54
HETNAM     5BD N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-
HETNAM   2 5BD (dimethylamino)acetamide]
FORMUL      5BD    C22 H24 N4 O4

RESIDUE   5BE     56
CONECT      C1     4 C13  N14  H1   H1A
CONECT      C2     3 C3   N17  N18
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N6   C8
CONECT      N6     2 C5   N7
CONECT      N7     3 C3   N6   HN7
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12 HN11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    4 C1   C12  H13 H13A
CONECT      N14    3 C1   C15  C28
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C12  C15  H16 H16A
CONECT      N17    2 C2   C20
CONECT      N18    3 C2   C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 N17  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C22  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 N14  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN18    1 N18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    5BE             56
HETNAM     5BE 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(
HETNAM   2 5BE 1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
FORMUL      5BE    C21 H28 N6 O1

RESIDUE   5BF     82
CONECT      C01    3 C02  C07  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  C05
CONECT      C04    4 C03  C32  H3   H4
CONECT      C05    3 C03  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C01  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  C10  H7   H8
CONECT      C10    4 C09  C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  O13  H13  H14
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C16  C18  C20
CONECT      C20    4 C19  C21  H19  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    3 C21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  N25  C26
CONECT      N25    3 C24  C28  H23
CONECT      C26    3 C24  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 N25  C27  C29
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H26
CONECT      C32    4 C04  N31  C33  H27
CONECT      C33    3 C32  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C36  H28
CONECT      C36    4 N35  C37  C39  H29
CONECT      C37    3 C36  O38  H30
CONECT      O38    1 C37
CONECT      C39    4 C36  C40  H31  H32
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H33
CONECT      C42    3 C41  C43  H34
CONECT      C43    3 C42  C44  H35
CONECT      C44    3 C43  C45  H36
CONECT      C45    3 C40  C44  H37
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 N25
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 N31
CONECT      H27    1 C32
CONECT      H28    1 N35
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C41
CONECT      H34    1 C42
CONECT      H35    1 C43
CONECT      H36    1 C44
CONECT      H37    1 C45
END   
HET    5BF             82
HETNAM     5BF (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,2
HETNAM   2 5BF 2-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]tr
HETNAM   3 5BF iaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
FORMUL      5BF    C36 H37 N3 O6

RESIDUE   5BG    108
CONECT      CAC    4 OBH  H1   H2   H3
CONECT      OBH    2 CAC  CBU
CONECT      CBU    3 OBH  CAQ  CBW
CONECT      CAQ    3 CBU  CBR  H4
CONECT      CBW    3 CBU  OBJ  CBV
CONECT      OBJ    2 CBW  CAE
CONECT      CAE    4 OBJ  H5   H6   H7
CONECT      CBV    3 CBW  OBI  CAR
CONECT      OBI    2 CBV  CAD
CONECT      CAD    4 OBI  H8   H9   H10
CONECT      CAR    3 CBV  CBR  H11
CONECT      CBR    3 CAQ  CAR  CCA
CONECT      CCA    4 CBR  CBY  CBN  H12
CONECT      CBY    4 CCA  CAY  CAZ  H13
CONECT      CAY    4 CBY  CAT  H14  H15
CONECT      CAT    4 CAY  CAS  H16  H17
CONECT      CAS    4 CAT  CAU  H18  H19
CONECT      CAU    4 CAS  CAZ  H20  H21
CONECT      CAZ    4 CBY  CAU  H22  H23
CONECT      CBN    3 CCA  OAH  N
CONECT      OAH    1 CBN
CONECT      N      3 CBN  CBD  CA
CONECT      CBD    4 N    CAW  H24  H25
CONECT      CAW    4 CBD  CAV  H26  H27
CONECT      CAV    4 CAW  CB   H28  H29
CONECT      CB     4 CAV  CA   H30  H31
CONECT      CA     4 N    CB   C    H32
CONECT      C      3 CA   O    NBE
CONECT      O      1 C
CONECT      NBE    3 C    CBX  H33
CONECT      CBX    4 NBE  CBQ  CBA  H34
CONECT      CBQ    3 CBX  CAP  CAL
CONECT      CAP    3 CBQ  CBP  H35
CONECT      CAL    3 CBQ  CAJ  H36
CONECT      CAJ    3 CAL  CAK  H37
CONECT      CAK    3 CAJ  CBP  H38
CONECT      CBP    3 CAP  CAK  OBK
CONECT      OBK    2 CBP  CBC
CONECT      CBC    4 OBK  CBL  H39  H40
CONECT      CBL    3 CBC  OAI  OAF
CONECT      OAI    2 CBL  H41
CONECT      OAF    1 CBL
CONECT      CBA    4 CBX  CAX  H42  H43
CONECT      CAX    4 CBA  CBO  H44  H45
CONECT      CBO    3 CAX  CAO  CAM
CONECT      CAO    3 CBO  CBT  H46
CONECT      CAM    3 CBO  CAN  H47
CONECT      CAN    3 CAM  CBS  H48
CONECT      CBS    3 CAN  OBF  CBT
CONECT      OBF    2 CBS  CAA
CONECT      CAA    4 OBF  H49  H50  H51
CONECT      CBT    3 CAO  CBS  OBG
CONECT      OBG    2 CBT  CAB
CONECT      CAB    4 OBG  H52  H53  H54
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAQ
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAR
CONECT      H12    1 CCA
CONECT      H13    1 CBY
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CBD
CONECT      H25    1 CBD
CONECT      H26    1 CAW
CONECT      H27    1 CAW
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CB
CONECT      H31    1 CB
CONECT      H32    1 CA
CONECT      H33    1 NBE
CONECT      H34    1 CBX
CONECT      H35    1 CAP
CONECT      H36    1 CAL
CONECT      H37    1 CAJ
CONECT      H38    1 CAK
CONECT      H39    1 CBC
CONECT      H40    1 CBC
CONECT      H41    1 OAI
CONECT      H42    1 CBA
CONECT      H43    1 CBA
CONECT      H44    1 CAX
CONECT      H45    1 CAX
CONECT      H46    1 CAO
CONECT      H47    1 CAM
CONECT      H48    1 CAN
CONECT      H49    1 CAA
CONECT      H50    1 CAA
CONECT      H51    1 CAA
CONECT      H52    1 CAB
CONECT      H53    1 CAB
CONECT      H54    1 CAB
END   
HET    5BG            108
HETNAM     5BG {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimet
HETNAM   2 5BG hoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4
HETNAM   3 5BG -dimethoxyphenyl)propyl]phenoxy}acetic acid
FORMUL      5BG    C42 H54 N2 O10

RESIDUE   5BH     81
CONECT      CAU    4 CAO  CBL  H1   H2
CONECT      CAO    4 CAU  CAP  H3   H4
CONECT      CAP    4 CAO  CAV  H5   H6
CONECT      CAV    4 CAP  CBL  H7   H8
CONECT      CBL    4 CAU  CAV  CBA  NAW
CONECT      CBA    3 CBL  OAE  NAD
CONECT      OAE    1 CBA
CONECT      NAD    3 CBA  H9   H10
CONECT      NAW    3 CBL  C    H11
CONECT      C      3 NAW  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H12
CONECT      CB     4 CA   CAM  H13  H14
CONECT      CAM    4 CB   CAN  H15  H16
CONECT      CAN    4 CAM  CAT  H17  H18
CONECT      CAT    4 CAN  N    H19  H20
CONECT      N      3 CA   CAT  CBC
CONECT      CBC    3 N    OAG  CBJ
CONECT      OAG    1 CBC
CONECT      CBJ    4 CBC  CBH  CBD  H21
CONECT      CBH    4 CBJ  CAQ  CAR  H22
CONECT      CAQ    4 CBH  CAK  H23  H24
CONECT      CAK    4 CAQ  CAJ  H25  H26
CONECT      CAJ    4 CAK  CAL  H27  H28
CONECT      CAL    4 CAJ  CAR  H29  H30
CONECT      CAR    4 CBH  CAL  H31  H32
CONECT      CBD    3 CBJ  CAI  CAH
CONECT      CAI    3 CBD  CBF  H33
CONECT      CAH    3 CBD  CBE  H34
CONECT      CBE    3 CAH  OAX  CBG
CONECT      OAX    2 CBE  CAA
CONECT      CAA    4 OAX  H35  H36  H37
CONECT      CBG    3 CBE  OAZ  CBF
CONECT      OAZ    2 CBG  CAC
CONECT      CAC    4 OAZ  H38  H39  H40
CONECT      CBF    3 CAI  CBG  OAY
CONECT      OAY    2 CBF  CAB
CONECT      CAB    4 OAY  H41  H42  H43
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 NAD
CONECT      H10    1 NAD
CONECT      H11    1 NAW
CONECT      H12    1 CA
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CBJ
CONECT      H22    1 CBH
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAK
CONECT      H26    1 CAK
CONECT      H27    1 CAJ
CONECT      H28    1 CAJ
CONECT      H29    1 CAL
CONECT      H30    1 CAL
CONECT      H31    1 CAR
CONECT      H32    1 CAR
CONECT      H33    1 CAI
CONECT      H34    1 CAH
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAC
CONECT      H39    1 CAC
CONECT      H40    1 CAC
CONECT      H41    1 CAB
CONECT      H42    1 CAB
CONECT      H43    1 CAB
END   
HET    5BH             81
HETNAM     5BH (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-
HETNAM   2 5BH (3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
FORMUL      5BH    C29 H43 N3 O6

RESIDUE   5BI     59
CONECT      N1     3 CA2  ON1  ON2
CONECT      C6     4 C5   O6   H1   H2
CONECT      C2     4 O2   C1   C3   H3
CONECT      O2     2 C2   C8
CONECT      C4     4 O4   C5   C3   H4
CONECT      O4     2 C4   H5
CONECT      C5     4 C6   C4   O5   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H7
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   H8   H9   H10
CONECT      C8     3 O2   O7   CA1
CONECT      C3     4 C2   C4   O3   H11
CONECT      O3     2 C3   C9
CONECT      C9     3 O3   O8   CB1
CONECT      O6     2 C6   H12
CONECT      O8     1 C9
CONECT      O7     1 C8
CONECT      CA1    3 C8   CA6  CA2
CONECT      CB1    3 C9   CB2  CB6
CONECT      CB2    3 CB1  CB3  H13
CONECT      CB6    3 CB1  CB5  H14
CONECT      CB3    3 CB2  CB4  H15
CONECT      CB5    3 CB6  CB4  H16
CONECT      CB4    3 CB3  CB5  C10
CONECT      C10    4 CB4  H17  H18  H19
CONECT      CA6    3 CA1  CA5  H20
CONECT      CA2    3 N1   CA1  CA3
CONECT      CA5    3 CA6  CA4  H21
CONECT      CA3    3 CA2  CA4  H22
CONECT      CA4    3 CA5  CA3  C11
CONECT      C11    4 CA4  F1   F2   F3
CONECT      ON1    1 N1
CONECT      ON2    1 N1
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 O4
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C3
CONECT      H12    1 O6
CONECT      H13    1 CB2
CONECT      H14    1 CB6
CONECT      H15    1 CB3
CONECT      H16    1 CB5
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 CA6
CONECT      H21    1 CA5
CONECT      H22    1 CA3
END   
HET    5BI             59
HETNAM     5BI methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluorom
HETNAM   2 5BI ethyl)benzoyl]-beta-D-talopyranoside
FORMUL      5BI    C23 H22 F3 N O10

RESIDUE   5BJ     35
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   N7   C8
CONECT      C11    3 C16  C5   H1
CONECT      C12    3 C6   C8   H2
CONECT      C13    3 C9   O17  O18
CONECT      C14    3 C19  C20  C10
CONECT      C15    3 C21  C10  H3
CONECT      C16    3 C11  C19  H4
CONECT      C19    3 C14  C16  H5
CONECT      C20    3 C14  C22  H6
CONECT      C21    3 C15  C22  H7
CONECT      C22    3 C20  C21  H8
CONECT      C4     3 C1   C9   H9
CONECT      C5     3 C2   C11  C10
CONECT      C6     3 C2   C12  H10
CONECT      N7     3 C3   C9   H11
CONECT      C8     3 C3   C12  H12
CONECT      C9     3 C13  C4   N7
CONECT      C10    3 C14  C15  C5
CONECT      O17    2 C13  H13
CONECT      O18    1 C13
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 N7
CONECT      H12    1 C8
CONECT      H13    1 O17
END   
HET    5BJ             35
HETNAM     5BJ 4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
FORMUL      5BJ    C19 H13 N1 O2

RESIDUE   5BK     33
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C12  C4   C7
CONECT      C11    3 C1   C12  H3
CONECT      C12    3 C3   C11  C17
CONECT      C13    3 C15  C16  H4
CONECT      C15    3 C13  N14  H5
CONECT      C16    3 C13  C17  C21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  N14
CONECT      C4     3 C2   C3   N5
CONECT      N5     3 C4   C6   H9
CONECT      C6     3 N5   C7   C8
CONECT      C7     3 C3   C6   H10
CONECT      C8     3 C6   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8   H11
CONECT      N14    3 C15  C21  H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 N5
CONECT      H10    1 C7
CONECT      H11    1 O10
CONECT      H12    1 N14
END   
HET    5BK             33
HETNAM     5BK 1H,1'H-4,4'-biindole-2-carboxylic acid
FORMUL      5BK    C17 H12 N2 O2

RESIDUE   5BL     44
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C8
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 C15  C19  C10
CONECT      C15    3 C13  C14  C16
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C20    3 C21  C6   N25
CONECT      C21    3 C20  C22  C9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C26  N25
CONECT      C26    3 C24  O27  O28
CONECT      N4     3 C3   C5   H12
CONECT      C5     3 C1   N4   H13
CONECT      C6     3 C20  C7   C10
CONECT      C7     3 C6   C8   H14
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C21  C8   H15
CONECT      C10    3 C11  C14  C6
CONECT      N25    2 C20  C24
CONECT      O27    1 C26
CONECT      O28    2 C26  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 N4
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C9
CONECT      H16    1 O28
END   
HET    5BL             44
HETNAM     5BL 8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carbo
HETNAM   2 5BL xylic acid
FORMUL      5BL    C24 H16 N2 O2

RESIDUE   5BM     42
CONECT      C01    3 C02  C04  C21
CONECT      C02    2 C01  N03
CONECT      N03    1 C02
CONECT      C04    3 C01  N05  S06
CONECT      N05    3 C04 HN05 HN0A
CONECT      S06    2 C04  C07
CONECT      C07    3 S06  C08  C12
CONECT      C08    3 C07  C09  N13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      N13    3 C08 HN13 HN1A
CONECT      C21    3 C01  C22  C24
CONECT      C22    2 C21  N23
CONECT      N23    1 C22
CONECT      C24    3 C21  N25  S26
CONECT      N25    3 C24 HN25 HN2A
CONECT      S26    2 C24  C27
CONECT      C27    3 S26  C28  C32
CONECT      C28    3 C27  C29  N33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N33    3 C28 HN33 HN3A
CONECT     HN05    1 N05
CONECT     HN0A    1 N05
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
END   
HET    5BM             42
HETNAM     5BM (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}buta
HETNAM   2 5BM nedinitrile
FORMUL      5BM    C18 H16 N6 S2

RESIDUE   5BN     38
CONECT      N22    3 C21 H221 H222
CONECT      C21    4 N22  C20 H211 H212
CONECT      C20    4 C21  N19 H201 H202
CONECT      N19    3 C20  C7   H19
CONECT      C7     3 N19  C8   C4
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C15  N18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C14  C17  H18
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C6   H12
CONECT      C6     3 N12  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   F    C4
CONECT      F      1 C3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C10  C6   C4
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 N19
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H12    1 N12
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    5BN             38
HETNAM     5BN 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZ
HETNAM   2 5BN O[CD]INDOL-2(1H)-ONE
FORMUL      5BN    C17 H15 F1 N4 O1

RESIDUE   5BO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT     BRAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3BRAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5BO             57
HETNAM     5BO 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]
HETNAM   2 5BO -2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5BO    C20 H27 Br1 N4 O4 S1

RESIDUE   5BP     31
CONECT      N1     2 C2   N9
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   H7
CONECT      C10    3 C15  C3   N11
CONECT      C15    3 C10  C14  H15
CONECT      C17    4 N16  C18  C19  H17
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C4   C10  C2
CONECT      N8     2 C7   N9
CONECT      N9     3 N1   C4   N8
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N16
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H14
CONECT      N16    3 C17  C12 HN16
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C17  C18  H19 H19A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    5BP             31
HETNAM     5BP N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-
HETNAM   2 5BP 2-amine
FORMUL      5BP    C13 H12 N6

RESIDUE   5BQ     34
CONECT      OAB    1 CAN
CONECT      CAN    3 OAB  CAL  CAT
CONECT      CAL    4 CAN  CAK  H1   H2
CONECT      CAK    4 CAL  CAM  H3   H4
CONECT      CAM    4 CAK  CAO  H5   H6
CONECT      CAO    3 CAM  OAC  CAT
CONECT      OAC    1 CAO
CONECT      CAT    4 CAN  CAO  CAP  H7
CONECT      CAP    3 CAT  OAD  CAS
CONECT      OAD    1 CAP
CONECT      CAS    3 CAP  CAQ  CAI
CONECT      CAQ    3 CAS  CLA  CAJ
CONECT      CLA    1 CAQ
CONECT      CAJ    3 CAQ  CAR  H8
CONECT      CAR    3 CAJ  SAU  CAH
CONECT      SAU    4 CAR  OAE  OAF  CAA
CONECT      OAE    1 SAU
CONECT      OAF    1 SAU
CONECT      CAA    4 SAU  H9   H10  H11
CONECT      CAH    3 CAR  CAI  H12
CONECT      CAI    3 CAS  CAH  H13
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAT
CONECT      H8     1 CAJ
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAH
CONECT      H13    1 CAI
END   
HET    5BQ             34
HETSYN     5BQ Sulcotrione
HETNAM     5BQ 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-d
HETNAM   2 5BQ ione
FORMUL      5BQ    C14 H13 Cl1 O5 S1

RESIDUE   5BR     17
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    5BR             17
HETNAM     5BR 1-BROMOPENTANE
FORMUL      5BR    C5 H11 Br1

RESIDUE   5BS     44
CONECT      C4     3 C5   N3   NBA
CONECT      C5     3 C4   C6   NAZ
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 NAZ  H2   H3   H4
CONECT      NAZ    3 C5   CAA  CAU
CONECT      CAU    3 NAZ  OAD  CAY
CONECT      OAD    1 CAU
CONECT      CAY    3 CAU  SAQ  CAW
CONECT      SAQ    2 CAY  CAG
CONECT      CAG    3 SAQ  CAL  H7
CONECT      CAL    3 CAG  CAW  H8
CONECT      CAW    3 CAY  CAL  NBA
CONECT      NBA    3 C4   CAW  CAB
CONECT      CAB    4 NBA  H9   H10  H11
CONECT      C2     3 N1   N3   NAP
CONECT      NAP    3 C2   CAR  H12
CONECT      CAR    3 NAP  CAH  CAI
CONECT      CAH    3 CAR  CAJ  H13
CONECT      CAJ    3 CAH  CAT  H14
CONECT      CAT    3 CAJ  SBB  CAK
CONECT      SBB    4 CAT  OAE  OAF  NAC
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      NAC    3 SBB  H15  H16
CONECT      CAK    3 CAT  CAI  H17
CONECT      CAI    3 CAR  CAK  H18
CONECT      H1     1 C6
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H7     1 CAG
CONECT      H8     1 CAL
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 NAP
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 NAC
CONECT      H16    1 NAC
CONECT      H17    1 CAK
CONECT      H18    1 CAI
END   
HET    5BS             44
HETNAM     5BS 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]
HETNAM   2 5BS thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamid
HETNAM   3 5BS e
FORMUL      5BS    C17 H16 N6 O3 S2

RESIDUE   5BT     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   BR5  C6
CONECT      BR5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    5BT             29
HETSYN     5BT 5-bromo-2'-doxy-D-cytidine
HETNAM     5BT 5-bromo-2'-deoxycytidine
FORMUL      5BT    C9 H12 Br1 N3 O4

RESIDUE   5BU     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    5BU             34
HETNAM     5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5BU    C9 H12 Br1 N2 O9 P1

RESIDUE   5BV     40
CONECT      O34    1 C33
CONECT      O35    2 C33  C36
CONECT      O46    1 C45
CONECT      N31    3 C32  H1   H2
CONECT      C32    4 N31  C33  H4   H5
CONECT      C33    3 O34  O35  C32
CONECT      C36    4 O35  C37  C43  H6
CONECT      C37    4 C36  C38  H7   H8
CONECT      C38    4 C37  C39  H9   H10
CONECT      C39    4 C38  C40  H11  H12
CONECT      C40    4 C39  C41  H13  H14
CONECT      C41    4 C40  C42  H15  H16
CONECT      C42    4 C41  H17  H18  H19
CONECT      C43    4 C36  C44  C45  H20
CONECT      C44    4 C43  H21  H22  H23
CONECT      C45    3 O46  C43  O1
CONECT      H1     1 N31
CONECT      H2     1 N31
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C36
CONECT      H7     1 C37
CONECT      H8     1 C37
CONECT      H9     1 C38
CONECT      H10    1 C38
CONECT      H11    1 C39
CONECT      H12    1 C39
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 C41
CONECT      H16    1 C41
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C42
CONECT      H20    1 C43
CONECT      H21    1 C44
CONECT      H22    1 C44
CONECT      H23    1 C44
CONECT      O1     2 C45  H3
CONECT      H3     1 O1
END   
HET    5BV             40
HETNAM     5BV (2R,3R)-3-(glycyloxy)-2-methylnonanoic acid
FORMUL      5BV    C12 H23 N1 O4

RESIDUE   5BW     43
CONECT      CAW    3 CAV  CAR  H1
CONECT      CAV    3 CAW  CAU  H2
CONECT      CAU    3 CAV  CAT  H3
CONECT      CAT    3 CAU  NAS  H4
CONECT      NAS    2 CAT  CAR
CONECT      CAR    3 CAW  NAS  NAO
CONECT      NAO    3 CAR  CAN  CAP
CONECT      CAN    4 NAO  CAM  H5   H6
CONECT      CAM    4 CAN  CAX  NAL  H7
CONECT      CAX    4 CAM  CAP  H8   H9
CONECT      CAP    4 NAO  CAX  CAQ  H10
CONECT      CAQ    4 CAP  NAL  H11  H12
CONECT      NAL    3 CAM  CAQ  CAK
CONECT      CAK    3 NAL  CAH  H13
CONECT      CAH    3 CAK  CAG  H14
CONECT      CAG    3 CAH  OAI  CAE
CONECT      OAI    1 CAG
CONECT      CAE    3 CAG  CAF  CAD
CONECT      CAF    3 CAE  CAA  H15
CONECT      CAA    3 CAF  CAB  H16
CONECT      CAB    3 CAA  CAC  H17
CONECT      CAC    3 CAB  CAD  H18
CONECT      CAD    3 CAE  CAC  OAJ
CONECT      OAJ    2 CAD  H19
CONECT      H1     1 CAW
CONECT      H2     1 CAV
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAM
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAK
CONECT      H14    1 CAH
CONECT      H15    1 CAF
CONECT      H16    1 CAA
CONECT      H17    1 CAB
CONECT      H18    1 CAC
CONECT      H19    1 OAJ
END   
HET    5BW             43
HETNAM     5BW (2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,
HETNAM   2 5BW 5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
FORMUL      5BW    C19 H19 N3 O2

RESIDUE   5BX     34
CONECT      C01    4 N02 H011 H013 H012
CONECT      N02    3 C01  C03 H021
CONECT      C03    3 N02  N04  O08
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    4 C05  O08  C09 H071
CONECT      O08    2 C03  C07
CONECT      C09    4 C07  C10  C11 H091
CONECT      C10    4 C09 H103 H101 H102
CONECT      C11    3 C09  C12  C19
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 C12  C14 H131
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C11  C14  C18
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 N02
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 N13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    5BX             34
HETSYN     5BX Indolemycin; Indolmycin
HETNAM     5BX (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,
HETNAM   2 5BX 3-oxazol-4(5H)-one
FORMUL      5BX    C14 H15 N3 O2

RESIDUE   5BY     85
CONECT      C7     3 O8   C2   N9
CONECT      C10    4 N9   C11  C18  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C16  C14  H3
CONECT      C17    3 C12  C16  H4
CONECT      C21    4 C22  N20  B8   H5
CONECT      C22    4 C21  C23  H6   H7
CONECT      C24    4 C23  H8   H9   H10
CONECT      O8     1 C7
CONECT      C2     4 C7   C3   H11  H12
CONECT      C3     3 C2   C31  H13
CONECT      C31    3 C3   C32  H14
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  N35  H15
CONECT      N35    3 C33  C38  N36
CONECT      C38    4 N35  C39  H16  H17
CONECT      C39    4 C38  O40  H18  H19
CONECT      O40    2 C39  C41
CONECT      C41    4 O40  H20  H21  C1
CONECT      N36    2 N35  N37
CONECT      N37    2 C32  N36
CONECT      N9     3 C7   C10  H23
CONECT      C11    4 C10  C12  H24  H25
CONECT      C12    3 C13  C17  C11
CONECT      C16    3 C15  C17  H26
CONECT      C14    3 C13  C15  H27
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H28
CONECT      C23    4 C22  C24  C25  H29
CONECT      C25    4 C23  H30  H31  H32
CONECT      B8     3 C21  O27  O28
CONECT      O27    2 B8   H33
CONECT      O28    2 B8   H34
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C31
CONECT      H15    1 C33
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H23    1 N9
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C16
CONECT      H27    1 C14
CONECT      H28    1 N20
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 O27
CONECT      H34    1 O28
CONECT      C1     4 C41  O1   H22  H35
CONECT      O1     2 C1   C5
CONECT      C5     4 O1   C6   H36  H37
CONECT      C6     4 C5   O2   H38  H39
CONECT      O2     2 C6   C9
CONECT      C9     4 O2   C19  H40  H41
CONECT      C19    3 C9   O3   O4
CONECT      O3     2 C19  H42
CONECT      O4     1 C19
CONECT      H22    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C9
CONECT      H41    1 C9
CONECT      H42    1 O3
END   
HET    5BY             85
HETNAM     5BY {2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl
HETNAM   2 5BY )-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}
HETNAM   3 5BY -4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethox
HETNAM   4 5BY y]ethoxy}acetic acid
FORMUL      5BY    C28 H42 B1 N5 O9

RESIDUE   5BZ     56
CONECT      C7     3 N9   O8   C2
CONECT      C10    4 C18  C11  N9   H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C12  C16  H4
CONECT      C21    4 C22  B8   N20  H5
CONECT      C22    4 C21  C23  H6   H7
CONECT      C24    4 C23  H8   H9   H10
CONECT      B8     3 C21  O27  O28
CONECT      O27    2 B8   H11
CONECT      O28    2 B8   H12
CONECT      C23    4 C22  C24  C25  H13
CONECT      C25    4 C23  H14  H15  H16
CONECT      N20    3 C21  C18  H17
CONECT      C18    3 C10  N20  O19
CONECT      O19    1 C18
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C17  H21
CONECT      N9     3 C7   C10  H22
CONECT      O8     1 C7
CONECT      C2     4 C7   C3   H23  H24
CONECT      C3     4 C2   C31  H25  H26
CONECT      C31    4 C3   C32  H27  H28
CONECT      C32    2 C31  C33
CONECT      C33    2 C32  H29
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 O27
CONECT      H12    1 O28
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 N20
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 N9
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C33
END   
HET    5BZ             56
HETNAM     5BZ [(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-prop
HETNAM   2 5BZ anoyl]amino]-3-methyl-butyl]boronic acid
FORMUL      5BZ    C20 H29 B1 N2 O4

RESIDUE   5C0     49
CONECT      C4     3 C5   C10  C3
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C7   N3   H3
CONECT      N1     2 C10  C11
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      N2     2 C11  C3
CONECT      C9     4 C8   C10  N3   H8
CONECT      C10    3 C4   N1   C9
CONECT      C11    3 N1   N2   H9
CONECT      C12    3 N3   C13  H10
CONECT      N3     3 C6   C9   C12
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C14  C20  C16
CONECT      O1     1 C14
CONECT      C20    3 C15  O    C19
CONECT      O      2 C20  H12
CONECT      C19    3 C20  C18  H13
CONECT      C18    3 C19  C17  H14
CONECT      C17    3 C18  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C3     3 C4   N2   N
CONECT      N      3 C3   C2   H17
CONECT      C2     4 N    C1   C    H18
CONECT      C1     4 C2   C    H19  H20
CONECT      C      4 C2   C1   H21  H22
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 O
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 N
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    5C0             49
HETNAM     5C0 (2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro
HETNAM   2 5C0 -5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydro
HETNAM   3 5C0 xyphenyl)prop-2-en-1-one
FORMUL      5C0    C21 H22 N4 O2

RESIDUE   5C1     23
CONECT      CAA    3 CAE  NAI  OAN
CONECT      OAB    2 NAL HOAB
CONECT      CAC    3 CAD  NAI  HAC
CONECT      CAD    3 CAC  CAF  OAN
CONECT      CAE    3 CAA  NAL  OAO
CONECT      CAF    3 CAD  CAG  CAK
CONECT      CAG    3 CAF  CAH  CL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      NAI    2 CAA  CAC
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      NAL    3 OAB  CAE HNAL
CONECT      OAN    2 CAA  CAD
CONECT      OAO    1 CAE
CONECT      CL     1 CAG
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
END   
HET    5C1             23
HETNAM     5C1 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide
FORMUL      5C1    C10 H7 Cl1 N2 O3

RESIDUE   5C2     43
CONECT      N3     3 C4   C2   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     3 C4   C6   N14
CONECT      C6     3 C5   O7   H4
CONECT      C8     3 N14  O7   C9
CONECT      C10    3 C9   C11  H5
CONECT      C15    3 C26  C16  C2
CONECT      C17    3 C24  C18  C16
CONECT      C21    4 C22  C23  N20  H6
CONECT      C22    4 C21  H7   H8   H9
CONECT      C24    3 C17  N20  N25
CONECT      C26    3 C15  N25  H10
CONECT      C23    4 C21  H11  H12  H13
CONECT      N20    3 C21  C24  N19
CONECT      N19    2 N20  C18
CONECT      C18    3 C17  N19  H14
CONECT      C16    3 C15  C17  H15
CONECT      N25    2 C24  C26
CONECT      C2     3 N3   C15  O1
CONECT      O1     1 C2
CONECT      N14    2 C5   C8
CONECT      O7     2 C6   C8
CONECT      C9     3 C8   C10  S13
CONECT      S13    2 C9   C12
CONECT      C12    3 S13  C11  H16
CONECT      C11    3 C10  C12  H17
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C26
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C18
CONECT      H15    1 C16
CONECT      H16    1 C12
CONECT      H17    1 C11
END   
HET    5C2             43
HETNAM     5C2 1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]m
HETNAM   2 5C2 ethyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
FORMUL      5C2    C18 H17 N5 O2 S1

RESIDUE   5C3     40
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      O08    1 C11
CONECT      N09    3 C10 H091 H092
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11  C11  HP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    4 C10  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C11  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C11    3 O08  NP2  C18
CONECT      C20    4 C15  C19 H201 H202
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     H091    1 N09
CONECT     H092    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H15    1 C15
CONECT      HP2    1 NP2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    5C3             40
HETNAM     5C3 4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxami
HETNAM   2 5C3 de
FORMUL      5C3    C14 H20 N2 O3 S1

RESIDUE   5C4     53
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C30
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C29
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C28
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  N20  C27
CONECT      N20    3 C19  C21  H14
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C21  C25  H19
CONECT      C27    3 C15  C19  H20
CONECT      C28    4 C14  H21  H22  H23
CONECT      C29    3 C05  C30  H24
CONECT      C30    3 C02  C29  H25
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 N20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C30
END   
HET    5C4             53
HETNAM     5C4 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diph
HETNAM   2 5C4 enol
FORMUL      5C4    C27 H23 N1 O2

RESIDUE   5C5     55
CONECT      O2     1 C
CONECT      C      3 O2   O    C1
CONECT      O      2 C    H1
CONECT      C1     4 C    N    C2   H2
CONECT      N      3 C1   H3   H4
CONECT      C2     4 C1   S    H6   H7
CONECT      S      2 C2   C3
CONECT      C3     4 S    C18  C17  C4
CONECT      C18    3 C3   C24  C19
CONECT      C24    3 C18  C23  H8
CONECT      C23    3 C24  C21  H9
CONECT      C21    3 C23  O1   C20
CONECT      O1     2 C21  C22
CONECT      C22    4 O1   H10  H11  H12
CONECT      C20    3 C21  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C17    3 C3   C16  C12
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C16  C14  H16
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C17  C13  C11
CONECT      C11    4 C12  C10  H19  H5
CONECT      C10    4 C11  C9   H20  H25
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C3   C9   C5
CONECT      C8     3 C9   C7   H21
CONECT      C7     3 C8   C6   H22
CONECT      C6     3 C7   C5   H23
CONECT      C5     3 C4   C6   H24
CONECT      H1     1 O
CONECT      H2     1 C1
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C11
CONECT      H20    1 C10
CONECT      H21    1 C8
CONECT      H22    1 C7
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H5     1 C11
CONECT      H25    1 C10
END   
HET    5C5             55
HETNAM     5C5 (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.
HETNAM   2 5C5 0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]p
HETNAM   3 5C5 ropanoic acid
FORMUL      5C5    C25 H25 N1 O3 S1

RESIDUE   5C6     62
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H10
CONECT      C10    3 C08  C11  H11
CONECT      C11    3 C05  C10  H12
CONECT      C12    3 C04  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H15
CONECT      C17    3 C15  C18  H16
CONECT      C18    3 C12  C17  H17
CONECT      C19    3 C03  C20  C35
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  N24  C35
CONECT      N24    3 C23  C25  H21
CONECT      C25    3 N24  C26  C34
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C25  C29  C33
CONECT      C35    3 C19  C23  H29
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 O09
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 O16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 N24
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C35
END   
HET    5C6             62
HETNAM     5C6 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-d
HETNAM   2 5C6 iyl}diphenol
FORMUL      5C6    C32 H27 N1 O2

RESIDUE   5C7     53
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C18
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H6
CONECT      C09    3 C07  C10  H7
CONECT      C10    3 C04  C09  H8
CONECT      C11    3 C03  C12  C17
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C14  H11
CONECT      C16    3 C14  C17  H12
CONECT      C17    3 C11  C16  H13
CONECT      C18    3 C02  C19  C27
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  C26
CONECT      C22    4 C21  C23  C24  C25
CONECT      C23    4 C22  H16  H17  H18
CONECT      C24    4 C22  H19  H20  H21
CONECT      C25    4 C22  H22  H23  H24
CONECT      C26    3 C21  C27  H25
CONECT      C27    3 C18  C26  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 O08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 O15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
END   
HET    5C7             53
HETNAM     5C7 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]dipheno
HETNAM   2 5C7 l
FORMUL      5C7    C25 H26 O2

RESIDUE   5C8     47
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C18
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H6
CONECT      C09    3 C07  C10  H7
CONECT      C10    3 C04  C09  H8
CONECT      C11    3 C03  C12  C17
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C14  H11
CONECT      C16    3 C14  C17  H12
CONECT      C17    3 C11  C16  H13
CONECT      C18    3 C02  C19  C27
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C18  C26  H20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 O08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 O15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C27
END   
HET    5C8             47
HETNAM     5C8 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
FORMUL      5C8    C25 H20 O2

RESIDUE   5C9     59
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H10
CONECT      C10    3 C08  C11  H11
CONECT      C11    3 C05  C10  H12
CONECT      C12    3 C04  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H15
CONECT      C17    3 C15  C18  H16
CONECT      C18    3 C12  C17  H17
CONECT      C19    3 C03  C20  C32
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  N24  C32
CONECT      N24    3 C23  C25  H21
CONECT      C25    3 N24  C26  C31
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29  H25  H26  H27
CONECT      C31    3 C25  C29  H28
CONECT      C32    3 C19  C23  H29
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 O09
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 O16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 N24
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
END   
HET    5C9             59
HETNAM     5C9 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-
HETNAM   2 5C9 diyl)diphenol
FORMUL      5C9    C29 H27 N1 O2

RESIDUE   5CA     48
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      H3S    1 N3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    5CA             48
HETNAM     5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
FORMUL      5CA    C13 H19 N7 O7 S2

RESIDUE   5CB     55
CONECT      O1     2 C20  H1
CONECT      CL2    1 C6
CONECT      CL3    1 C17
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 CL2  C4   C8
CONECT      C7     3 C5   C9   S10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   C12
CONECT      S10    2 C7   C11
CONECT      C11    3 S10  C12  H11
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  O32
CONECT      C16    4 C15  N18 H161 H162
CONECT      C17    4 CL3  N18  C19 H117
CONECT      N18    3 C16  C17  C20
CONECT      C19    4 C17  N21  H19 H191
CONECT      C20    4 O1   N18  C22 H220
CONECT      N21    2 C19  C22
CONECT      C22    3 C20  N21  N23
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C27 H251 H252
CONECT      C26    3 C27  C28  H26
CONECT      C27    3 C25  C26  N29
CONECT      C28    3 C26  C30  H28
CONECT      N29    2 C27  C31
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 N29  C30  H31
CONECT      O32    1 C15
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H117    1 C17
CONECT      H19    1 C19
CONECT     H191    1 C19
CONECT     H220    1 C20
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    5CB             55
HETNAM     5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OX
HETNAM   2 5CB O-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAM
HETNAM   3 5CB IDE
FORMUL      5CB    C22 H23 Cl2 N5 O2 S1

RESIDUE   5CC     56
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C17
CONECT      C04    3 C03  C05  C16
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  N09  C16
CONECT      N09    3 C08  C10  H10
CONECT      C10    3 N09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C04  C08  H16
CONECT      C17    3 C03  C18  C25
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21  H20
CONECT      C23    3 C21  C24  H21
CONECT      C24    3 C18  C23  H22
CONECT      C25    3 C17  C26  C31
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 C27  O29  C30
CONECT      O29    2 C28  H25
CONECT      C30    3 C28  C31  H26
CONECT      C31    3 C25  C30  H27
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 N09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 O22
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 O29
CONECT      H26    1 C30
CONECT      H27    1 C31
END   
HET    5CC             56
HETNAM     5CC 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphe
HETNAM   2 5CC nol
FORMUL      5CC    C28 H25 N1 O2

RESIDUE   5CD     31
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      O2'    2 C2'  H2'
CONECT      C2'    4 O2'  C3'  C1'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  CL  H5'1 H5'2
CONECT      CL     1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 O2'
CONECT      HA     1 C2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
END   
HET    5CD             31
HETNAM     5CD 5'-CHLORO-5'-DEOXYADENOSINE
FORMUL      5CD    C10 H12 Cl1 N5 O3

RESIDUE   5CE     43
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O02
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C17
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C05  C08  C12  H4
CONECT      C08    4 C07  C09  H5   H6
CONECT      C09    4 C08  C10  C13  H7
CONECT      C10    4 C09  C11  C15  C16
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C07  C11  H10  H11
CONECT      C13    4 C09  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C10  C14  O01  H16
CONECT      C16    4 C10  H17  H18  H19
CONECT      O01    2 C15  H20
CONECT      O02    2 C02  H21
CONECT      C17    4 C04  F01  F02  F03
CONECT      F01    1 C17
CONECT      F02    1 C17
CONECT      F03    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 O01
CONECT      H21    1 O02
END   
HET    5CE             43
HETNAM     5CE (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]
HETNAM   2 5CE -7a-methyloctahydro-1H-inden-1-ol
FORMUL      5CE    C17 H21 F3 O2

RESIDUE   5CF     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
xxCONECT     HOP3    1 OP3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
END   
HET    5CF             35
HETNAM     5CF 5-fluorocytidine 5'-(dihydrogen phosphate)
FORMUL      5CF    C9 H13 F1 N3 O8 P1

RESIDUE   5CG     32
CONECT     CL5'    1 C5'
CONECT      C5'    4CL5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    5CG             32
HETNAM     5CG 5'-CHLORO-5'-DEOXY-GUANOSINE
FORMUL      5CG    C10 H12 Cl1 N5 O4

RESIDUE   5CH     39
CONECT      N9     2 C10  C8
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O24    1 S21
CONECT      S21    4 O24  O23  C22  C1
CONECT      O23    1 S21
CONECT      C22    4 S21  H22 H22A H22B
CONECT      C1     3 C2   C6   S21
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12 CL20  C10
CONECT     CL20    1 C11
CONECT      C10    3 N9   C11  H10
CONECT      C8     3 N9   C7   C13
CONECT      C13    3 C8   C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C19  N15
CONECT      C19    4 C16  H19 H19A H19B
CONECT      N15    2 C16  C14
CONECT      C14    3 C13  N15  H14
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H14    1 C14
END   
HET    5CH             39
HETNAM     5CH 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bi
HETNAM   2 5CH pyridine
FORMUL      5CH    C18 H15 Cl1 N2 O2 S1

RESIDUE   5CI     51
CONECT      O41    2 C51  H1
CONECT      C51    3 O41  O31  C41
CONECT      O31    1 C51
CONECT      C41    4 C51  C31  H2   H3
CONECT      C31    4 C41  C21  O71  C61
CONECT      C21    4 C31  C11  H4   H5
CONECT      C11    3 C21  O21  O11
CONECT      O21    1 C11
CONECT      O11    2 C11  H6
CONECT      O71    2 C31  H7
CONECT      C61    3 C31  O51  N5'
CONECT      O51    1 C61
CONECT      N5'    3 C61  C5'  H8
CONECT      C5'    4 N5'  C4'  H9   H10
CONECT      C4'    4 C5'  O4'  C3'  H11
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C3'  O2'  C1'  H14
CONECT      O2'    2 C2'  H15
CONECT      C1'    4 O4'  C2'  N9   H16
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H17
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H18  H19
CONECT      H1     1 O41
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 O11
CONECT      H7     1 O71
CONECT      H8     1 N5'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 C4'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C1'
CONECT      H17    1 C2
CONECT      H18    1 N6
CONECT      H19    1 N6
END   
HET    5CI             51
HETNAM     5CI 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropa
HETNAM   2 5CI noyl]amino}-5'-deoxyadenosine
FORMUL      5CI    C16 H19 Br1 N6 O9

RESIDUE   5CJ     40
CONECT      C      4 C07  H1   H2   H3
CONECT      O      2 C15  H4
CONECT      C01    3 C02  C03  F
CONECT      C02    3 C01  C09  O01
CONECT      C03    3 C01  C12  H5
CONECT      C04    4 C05  C12  C14  H6
CONECT      C05    4 C04  C13  H7   H8
CONECT      C06    4 C08  C13  H9   H10
CONECT      C07    4 C    C11  C13  C15
CONECT      F01    1 C09
CONECT      C08    4 C06  C15  H11  H12
CONECT      C09    3 C02  F01  C10
CONECT      C10    3 C09  C12  F02
CONECT      O01    2 C02  H13
CONECT      C11    4 C07  C14  H14  H15
CONECT      C12    3 C03  C04  C10
CONECT      F02    1 C10
CONECT      C13    4 C05  C06  C07  H16
CONECT      C14    4 C04  C11  H17  H18
CONECT      C15    4 O    C07  C08  H19
CONECT      F      1 C01
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 O
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 O01
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
END   
HET    5CJ             40
HETNAM     5CJ (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyp
HETNAM   2 5CJ henyl)octahydro-1H-inden-1-ol
FORMUL      5CJ    C16 H19 F3 O2

RESIDUE   5CK     40
CONECT      C01    4 C02  C10  H1   H2
CONECT      C02    4 C01  C03  C06  H3
CONECT      C03    4 C02  C04  C08  C09
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C04  C10  H6   H7
CONECT      C06    4 C02  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C03  C07  O01  H12
CONECT      O01    2 C08  H13
CONECT      C09    4 C03  H14  H15  H16
CONECT      O02    2 C15  H17
CONECT      F01    1 C13
CONECT      F02    1 C14
CONECT      C10    4 C01  C05  C12  H18
CONECT      C11    3 C12  C16  H19
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 F01  C12  C14
CONECT      C14    3 F02  C13  C15
CONECT      C15    3 O02  C14  C16
CONECT      C16    3 C11  C15  H20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 O01
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 O02
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C16
END   
HET    5CK             40
HETNAM     5CK (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-met
HETNAM   2 5CK hyloctahydro-1H-inden-1-ol
FORMUL      5CK    C16 H20 F2 O2

RESIDUE   5CL     12
CONECT      C1     3 C2   C6   CL5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL4
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   CL3
CONECT      CL1    1 C4
CONECT      CL2    1 C5
CONECT      CL3    1 C6
CONECT      CL4    1 C3
CONECT      CL5    1 C1
CONECT      H2     1 C2
END   
HET    5CL             12
HETNAM     5CL 1,2,3,4,5-PENTACHLOROBENZENE
FORMUL      5CL    C6 H1 Cl5

RESIDUE   5CM     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5CM             37
HETNAM     5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5CM    C10 H16 N3 O7 P1

RESIDUE   5CN     46
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C8   C11  H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      C9     4 C10  N1   H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10  C12  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C4   O1  H131 H132
CONECT      C14    3 C15  N2   O2
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  H16
CONECT      C19    2 C18  N3
CONECT      C4     3 C3   C13  C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N2
CONECT      N1     3 C1   C8   C9
CONECT      O1     2 C13  HO1
CONECT      N2     3 C14  C6   HN2
CONECT      O2     1 C14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  O3
CONECT      O3     2 C15  C18
CONECT      N3     1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H17    1 C17
END   
HET    5CN             46
HETNAM     5CN 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-M
HETNAM   2 5CN ETHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
FORMUL      5CN    C19 H21 N3 O3

RESIDUE   5CO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT     CLAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3CLAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5CO             57
HETNAM     5CO 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl
HETNAM   2 5CO ]-2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5CO    C20 H27 Cl1 N4 O4 S1

RESIDUE   5CP     47
CONECT      C4     3 C5   N3   N1G
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   N1X
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1U    4 C1W  C1T  H1U H1UA
CONECT      C1W    4 C1U  C1T  H1W H1WA
CONECT      C1T    4 C1U  C1W  C1R  H1T
CONECT      C1R    3 C1T  C1S  N1Q
CONECT      C1S    3 C1R  C1H  H1S
CONECT      N1Q    3 C1R  N1P HN1Q
CONECT      N1P    2 N1Q  C1H
CONECT      C1H    3 C1S  N1P  N1G
CONECT      N1G    3 C4   C1H HN1G
CONECT      N1X    3 C6   C1Y HN1X
CONECT      C1Y    4 N1X  H1Y H1YA H1YB
CONECT      C2     3 N1   N3   N1I
CONECT      N1I    3 C2   C1J HN1I
CONECT      C1J    3 N1I  C1O  C1K
CONECT      C1O    3 C1J  C1N  H1O
CONECT      C1N    3 C1O  C1M  H1N
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1M    3 C1N  C1L  C1V
CONECT      C1V    4 C1M  C1Z  H1V H1VA
CONECT      C1Z    2 C1V  N1A
CONECT      N1A    1 C1Z
CONECT      H5     1 C5
CONECT      H1U    1 C1U
CONECT     H1UA    1 C1U
CONECT      H1W    1 C1W
CONECT     H1WA    1 C1W
CONECT      H1T    1 C1T
CONECT      H1S    1 C1S
CONECT     HN1Q    1 N1Q
CONECT     HN1G    1 N1G
CONECT     HN1X    1 N1X
CONECT      H1Y    1 C1Y
CONECT     H1YA    1 C1Y
CONECT     H1YB    1 C1Y
CONECT     HN1I    1 N1I
CONECT      H1O    1 C1O
CONECT      H1N    1 C1N
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1V    1 C1V
CONECT     H1VA    1 C1V
END   
HET    5CP             47
HETNAM     5CP [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methyl
HETNAM   2 5CP amino)pyrimidin-2-yl}amino)phenyl]acetonitrile
FORMUL      5CP    C19 H20 N8

RESIDUE   5CQ     43
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O02
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C17
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C05  C08  C12  H4
CONECT      C08    4 C07  C09  H5   H6
CONECT      C09    4 C08  C10  C13  H7
CONECT      C10    4 C09  C11  C15  C16
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C07  C11  H10  H11
CONECT      C13    4 C09  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C10  C14  O01  H16
CONECT      O01    2 C15  H17
CONECT      C16    4 C10  H18  H19  H20
CONECT      O02    2 C02  H21
CONECT      C17    4 C04  H22  H23  H24
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 O01
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 O02
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
END   
HET    5CQ             43
HETNAM     5CQ (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methylo
HETNAM   2 5CQ ctahydro-1H-inden-1-ol
FORMUL      5CQ    C17 H24 O2

RESIDUE   5CR     28
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    3 CAA  OAB  N
CONECT      OAB    1 CAL
CONECT      N      3 CAL  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
END   
HET    5CR             28
HETNAM     5CR N-acetyl-L-phenylalanine
FORMUL      5CR    C11 H13 N1 O3

RESIDUE   5CS     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CI     4 NI   CJ   CF   HI
CONECT      NI     3 CI   HN1 HN2A
CONECT      CJ     3 CI   OJ1  OJ2
CONECT      OJ1    2 CJ   HJ1
CONECT      OJ2    1 CJ
CONECT      CF     4 CI   OF   CE   HF
CONECT      OF     2 CF   NX
CONECT      NX     3 OF   CD   HX
CONECT      CD     4 SG   NX   CE   HD
CONECT      CE     4 CF   CD   HE3  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HI     1 CI
CONECT      HN1    1 NI
CONECT     HN2A    1 NI
CONECT      HJ1    1 OJ1
CONECT      HF     1 CF
CONECT      HX     1 NX
CONECT      HD     1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HXT    1 OXT
END   
HET    5CS             32
HETNAM     5CS 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID
FORMUL      5CS    C8 H15 N3 O5 S1

RESIDUE   5CT     39
CONECT      CG     4 CD   CB   H1   H2
CONECT      CD     4 CG   CE   H3   H4
CONECT      CE     4 CD   NZ   H5   H6
CONECT      NZ     3 CE   C1   H7
CONECT      C1     4 NZ   C2   H9   H10
CONECT      C2     4 C1   C3   O1   H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     4 C3   N1   H14  H15
CONECT      N1     3 C4   H16  H17
CONECT      O1     2 C2   H19
CONECT      CB     4 CG   CA   H20  H21
CONECT      CA     4 CB   C    N    H22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H23  H24
CONECT      OXT    2 C    H26
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 CD
CONECT      H4     1 CD
CONECT      H5     1 CE
CONECT      H6     1 CE
CONECT      H7     1 NZ
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 N1
CONECT      H17    1 N1
CONECT      H19    1 O1
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CA
CONECT      H23    1 N
CONECT      H24    1 N
CONECT      H26    1 OXT
END   
HET    5CT             39
HETSYN     5CT N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine
HETNAM     5CT Hypusine
FORMUL      5CT    C10 H23 N3 O3

RESIDUE   5CU     15
CONECT      O53    1 C51
CONECT      C51    3 O53  O52  C5
CONECT      O52    2 C51  H1
CONECT      C5     3 C51  C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   H2
CONECT      C6     3 C5   N1   H4
CONECT      H1     1 O52
CONECT      H3     1 N3
CONECT      H4     1 C6
CONECT      H2     1 N1
END   
HET    5CU             15
HETNAM     5CU 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic aci
HETNAM   2 5CU d
FORMUL      5CU    C5 H4 N2 O4

RESIDUE   5CV     74
CONECT      C4     3 C5   C3   N24
CONECT      C5     3 C4   N6   H1
CONECT      C8     3 C10  C2   N9
CONECT      C10    3 C8   C11  H2
CONECT      C15    3 C16  O17  C14
CONECT      C22    4 N21  H3   H4   H5
CONECT      C26    3 C25  C28  C31
CONECT      C23    4 N21  H6   H7   H8
CONECT      C18    4 C19  O17  H9   H10
CONECT      C16    3 C15  C11  H11
CONECT      C2     3 C8   C3   C1
CONECT      O7     1 C1
CONECT      C12    3 C11  C13  N9
CONECT      C11    3 C10  C16  C12
CONECT      N21    3 C22  C23  C20
CONECT      C20    4 N21  C19  H13  H14
CONECT      C19    4 C18  C20  C39  C40
CONECT      C39    4 C19  H15  H16  H17
CONECT      C40    4 C19  H18  H19  H20
CONECT      O17    2 C15  C18
CONECT      C14    3 C15  C13  H21
CONECT      C13    3 C12  C14  H22
CONECT      N9     3 C8   C12  H23
CONECT      C3     3 C4   C2   H24
CONECT      C1     3 C2   O7   N6
CONECT      N6     3 C5   C1   H25
CONECT      N24    3 C4   C25  H26
CONECT      C25    3 C26  N24  O27
CONECT      O27    1 C25
CONECT      C28    3 C26  N29  H27
CONECT      C31    3 C26  N30  H28
CONECT      N30    2 C31  N29
CONECT      N29    3 C28  N30  C32
CONECT      C32    4 N29  C33  H29  H30
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C35  C37  H33
CONECT      C37    3 C36  C38  H34
CONECT      C38    3 C33  C37  H35
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C16
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C39
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 N9
CONECT      H24    1 C3
CONECT      H25    1 N6
CONECT      H26    1 N24
CONECT      H27    1 C28
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C38
END   
HET    5CV             74
HETNAM     5CV 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy
HETNAM   2 5CV ]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyra
HETNAM   3 5CV zole-4-carboxamide
FORMUL      5CV    C31 H34 N6 O3

RESIDUE   5CW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  CL1
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CL1    1 CZ3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    5CW             27
HETNAM     5CW 5-chloro-L-tryptophan
FORMUL      5CW    C11 H11 Cl1 N2 O2

RESIDUE   5CX     36
CONECT      S1     4 N1   O2   O3   C4
CONECT      N1     3 S1   H1   H2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     3 S1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C4   C8   H6
CONECT      C10    3 C7   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  C17  C18  H11
CONECT      C17    4 C16  H12  H13  H14
CONECT      C18    4 C16  H15  H16  H17
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
END   
HET    5CX             36
HETNAM     5CX 2'-(propan-2-yl)biphenyl-4-sulfonamide
FORMUL      5CX    C15 H17 N1 O2 S1

RESIDUE   5CY     74
CONECT      N1     3 C10  C11  C14
CONECT      C1     4 C2   H1   H2   H3
CONECT      O1     2 C13  H4
CONECT      C10    3 N1   C20  C9
CONECT      C11    4 N1   C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 O1   C12  H9   H10
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C14  C18  C20
CONECT      O2     2 C25  H15
CONECT      C2     4 C1   C3   C31  C4
CONECT      N2     3 C23  C26  C4
CONECT      C20    4 C10  C19  C21  C22
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C20  H19  H20  H21
CONECT      C23    4 N2   C24  H22  H23
CONECT      C24    4 C23  C25  H24  H25
CONECT      C25    4 O2   C24  H26  H27
CONECT      C26    3 N2   C27  C31
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C27  C29  H29
CONECT      C29    3 C28  C30  H30
CONECT      C3     4 C2   H31  H32  H33
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C2   C26  C30
CONECT      C4     3 C2   N2   C5
CONECT      C5     3 C4   C6   H36
CONECT      C6     3 C5   C7   H37
CONECT      C7     3 C6   C8   H38
CONECT      C8     3 C7   C9   H39
CONECT      C9     3 C10  C8   H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 O1
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 O2
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H34    1 C30
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 C8
CONECT      H40    1 C9
END   
HET    5CY             74
HETSYN     5CY N,N'-(dipropyl)-tetramethylindodicarbocyanine
HETNAM     5CY 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl
HETNAM   2 5CY )-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3
HETNAM   3 5CY -dien-1-y l}-3,3-dimethyl-3H-indolium
FORMUL      5CY    C31 H39 N2 O2 1+

RESIDUE   5CZ     47
CONECT      C2     3 C3   C7   C8
CONECT      C3     3 C2   C4   H1
CONECT      C7     3 C2   C6   H2
CONECT      C8     3 C2   C9   N12
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  C30
CONECT      C11    3 C10  C33  N12
CONECT      C20    3 C21  O19  C25
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C23  C25  H6
CONECT      N29    2 C26  H7
CONECT      C30    3 C10  C31  H8
CONECT      C31    3 C30  C32  H9
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C11  C32  H10
CONECT      C34    3 C32  N35  N38
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C7   C5   H12
CONECT      N12    3 C8   C11  H13
CONECT      O19    2 C20  C5
CONECT      C23    3 C22  C24  C26
CONECT      C25    3 C20  C24  H14
CONECT      C26    3 N29  C23  N27
CONECT      N27    3 C26  H15  H16
CONECT      N35    2 C34  H17
CONECT      N38    3 C34  H18  H19
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 N29
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C33
CONECT      H11    1 C4
CONECT      H12    1 C6
CONECT      H13    1 N12
CONECT      H14    1 C25
CONECT      H15    1 N27
CONECT      H16    1 N27
CONECT      H17    1 N35
CONECT      H18    1 N38
CONECT      H19    1 N38
END   
HET    5CZ             47
HETNAM     5CZ 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carbox
HETNAM   2 5CZ imidamide
FORMUL      5CZ    C22 H19 N5 O1

RESIDUE   5D0     63
CONECT      C1     4 C2   O7   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C8     3 C9   C13  O6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      C14    3 C15  C19  O7
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C19    3 C14  C18  H13
CONECT      C20    3 C11  N25  N24
CONECT      C21    3 N23  C17  N22
CONECT      N23    3 C21  C28  H15
CONECT      N25    2 C20  C31
CONECT      C27    4 C26  C28  H17  H18
CONECT      C30    4 C31  C29  H19  H20
CONECT      C31    4 N25  C30  H21  H22
CONECT      C4     4 C3   C5   H23  H24
CONECT      C5     4 C4   O6   H25  H26
CONECT      O6     2 C8   C5
CONECT      O7     2 C1   C14
CONECT      C17    3 C16  C21  C18
CONECT      C18    3 C19  C17  H27
CONECT      N22    2 C21  C26
CONECT      N24    3 C20  C29  H30
CONECT      C26    4 C27  N22  H31  H32
CONECT      C28    4 N23  C27  H33  H34
CONECT      C29    4 C30  N24  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H15    1 N23
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C5
CONECT      H26    1 C5
CONECT      H27    1 C18
CONECT      H30    1 N24
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
END   
HET    5D0             63
HETNAM     5D0 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5
HETNAM   2 5D0 ,6-tetrahydropyrimidine
FORMUL      5D0    C25 H32 N4 O2

RESIDUE   5D1     69
CONECT      CBG    4 CBC  H1   H2   H3
CONECT      CBC    3 CBG  CBB  CBD
CONECT      CBB    3 CBC  CBA  H4
CONECT      CBD    3 CBC  CBE  H5
CONECT      CBE    3 CBD  CBF  H6
CONECT      CBF    3 CBE  CBA  H7
CONECT      CBA    3 CBB  CBF  CAZ
CONECT      CAZ    4 CBA  NAW  H8   H9
CONECT      NAW    3 CAZ  CAX  CAV
CONECT      CAX    4 NAW  CAY  H11  H12
CONECT      CAY    4 CAX  CAT  H13  H14
CONECT      CAV    4 NAW  CAU  H15  H16
CONECT      CAU    4 CAV  CAT  H17  H18
CONECT      CAT    4 CAY  CAU  CBH  H19
CONECT      CBH    4 CAT  NAR  H20  H21
CONECT      NAR    3 CBH  CAQ  H22
CONECT      CAQ    3 NAR  OAS  CAP
CONECT      OAS    1 CAQ
CONECT      CAP    4 CAQ  CAO  H23  H24
CONECT      CAO    4 CAP  CAN  H25  H26
CONECT      CAN    4 CAO  OAM  H27  H28
CONECT      OAM    2 CAN  CAJ
CONECT      CAJ    3 OAM  CAB  CAI
CONECT      CAB    3 CAJ  CAC  CAA
CONECT      CAC    3 CAB  CAD  H29
CONECT      CAD    3 CAC  CAE  H30
CONECT      CAE    3 CAD  CAF  H31
CONECT      CAF    3 CAE  CAA  H32
CONECT      CAA    3 CAB  CAF  NAG
CONECT      NAG    3 CAA  CAK  CAH
CONECT      CAK    4 NAG  H33  H34  H35
CONECT      CAH    3 NAG  OAL  CAI
CONECT      OAL    1 CAH
CONECT      CAI    3 CAJ  CAH  H36
CONECT      H1     1 CBG
CONECT      H2     1 CBG
CONECT      H3     1 CBG
CONECT      H4     1 CBB
CONECT      H5     1 CBD
CONECT      H6     1 CBE
CONECT      H7     1 CBF
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CBH
CONECT      H21    1 CBH
CONECT      H22    1 NAR
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAC
CONECT      H30    1 CAD
CONECT      H31    1 CAE
CONECT      H32    1 CAF
CONECT      H33    1 CAK
CONECT      H34    1 CAK
CONECT      H35    1 CAK
CONECT      H36    1 CAI
END   
HET    5D1             69
HETNAM     5D1 N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-meth
HETNAM   2 5D1 yl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
FORMUL      5D1    C28 H35 N3 O3

RESIDUE   5D2     68
CONECT      CAB    3 CAA  CAC  H1
CONECT      CAA    3 CAB  CL   CAF
CONECT      CL     1 CAA
CONECT      CAF    3 CAA  CAE  H2
CONECT      CAE    3 CAF  CAD  H3
CONECT      CAD    3 CAE  CAC  H4
CONECT      CAC    3 CAB  CAD  NAH
CONECT      NAH    3 CAC  CAM  CAI
CONECT      CAM    4 NAH  CAL  H5   H6
CONECT      CAL    4 CAM  NAK  H7   H8
CONECT      CAI    4 NAH  CAJ  H9   H10
CONECT      CAJ    4 CAI  NAK  H11  H12
CONECT      NAK    3 CAL  CAJ  CAN
CONECT      CAN    4 NAK  CAO  H14  H15
CONECT      CAO    4 CAN  CAP  H16  H17
CONECT      CAP    4 CAO  NAQ  H18  H19
CONECT      NAQ    3 CAP  CAR  H20
CONECT      CAR    3 NAQ  OAT  CAS
CONECT      OAT    1 CAR
CONECT      CAS    4 CAR  CAY  CAU  H21
CONECT      CAY    4 CAS  CAX  H22  H23
CONECT      CAX    4 CAY  NAW  H24  H25
CONECT      CAU    4 CAS  CAV  H26  H27
CONECT      CAV    4 CAU  NAW  H28  H29
CONECT      NAW    3 CAX  CAV  CAZ
CONECT      CAZ    3 NAW  NBE  CBA
CONECT      NBE    2 CAZ  NBD
CONECT      NBD    3 NBE  CBH  CBC
CONECT      CBH    3 NBD  CBI  NBG
CONECT      CBI    4 CBH  H30  H31  H32
CONECT      NBG    2 CBH  NBF
CONECT      NBF    2 NBG  CBC
CONECT      CBC    3 NBD  NBF  CBB
CONECT      CBB    3 CBC  CBA  H33
CONECT      CBA    3 CAZ  CBB  H34
CONECT      H1     1 CAB
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAD
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 NAQ
CONECT      H21    1 CAS
CONECT      H22    1 CAY
CONECT      H23    1 CAY
CONECT      H24    1 CAX
CONECT      H25    1 CAX
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CBI
CONECT      H31    1 CBI
CONECT      H32    1 CBI
CONECT      H33    1 CBB
CONECT      H34    1 CBA
END   
HET    5D2             68
HETNAM     5D2 N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-met
HETNAM   2 5D2 hyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-ca
HETNAM   3 5D2 rboxamide
FORMUL      5D2    C25 H33 Cl1 N8 O1

RESIDUE   5D4     34
CONECT      O1     1 C8
CONECT      C8     3 O1   C9   N1
CONECT      C9     4 C8  H91C H92C H93C
CONECT      N1     3 C8   C7   H1
CONECT      C7     4 N1   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   N   H21C H22C
CONECT      N      3 C2   C1   H
CONECT      C1     3 N    O    C
CONECT      O      1 C1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H1     1 N1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    5D4             34
HETNAM     5D4 N-(6-ACETAMIDOHEXYL)ACETAMIDE
FORMUL      5D4    C10 H20 N2 O2

RESIDUE   5D5     79
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C10  H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   O7   H11
CONECT      C8     4 C7   C9   C14  H12
CONECT      C9     4 C8   C10  C11  H13
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H14  H15
CONECT      O3     2 C3   H16
CONECT      O25    1 C24
CONECT      C24    3 O25  N26  C23
CONECT      N26    3 C24  C25  H17
CONECT      C25    4 N26  C26  H18  H19
CONECT      C26    4 C25  S27  H20  H21
CONECT      S27    4 C26  O30  O28  O29
CONECT      O30    1 S27
CONECT      O28    1 S27
CONECT      O29    2 S27  H45
CONECT      C23    4 C24  C22  H22  H23
CONECT      C22    4 C23  C20  H24  H25
CONECT      C20    4 C22  C21  C17  H26
CONECT      C21    4 C20  H27  H28  H29
CONECT      C17    4 C20  C13  C16  H30
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13  H31  H32  H33
CONECT      C14    4 C8   C13  C15  H34
CONECT      C15    4 C14  C16  H35  H36
CONECT      C16    4 C17  C15  H37  H38
CONECT      C12    4 C11  C13  H39  H40
CONECT      C19    4 C10  H41  H42  H43
CONECT      O7     2 C7   H44
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 O3
CONECT      H17    1 N26
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C14
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C16
CONECT      H38    1 C16
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H41    1 C19
CONECT      H42    1 C19
CONECT      H43    1 C19
CONECT      H44    1 O7
CONECT      H45    1 O29
END   
HET    5D5             79
HETNAM     5D5 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dih
HETNAM   2 5D5 ydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
FORMUL      5D5    C26 H45 N1 O6 S1

RESIDUE   5D6     75
CONECT      O3     2 C3   C2
CONECT      O5     1 C9
CONECT      C9     3 O5   C10  N1
CONECT      C10    3 C9   C20  C11
CONECT      C20    4 C10  H1   H2   H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H5
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C16  N2   C14
CONECT      N2     3 C15  C19  C18
CONECT      C19    4 N2   H7   H8   H9
CONECT      C18    4 N2   H10  H11  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      N1     3 C9   C8   H15
CONECT      C8     4 N1   C21  C5   H16
CONECT      C21    4 C8   O6   C22  H17
CONECT      O6     2 C21  H18
CONECT      C22    4 C21  O7   C3   H19
CONECT      O7     2 C22  H20
CONECT      C3     4 O3   C22  C4   H21
CONECT      C5     4 C8   N    C4   H22
CONECT      N      3 C5   C7   C6
CONECT      C7     4 N    H24  H25  H26
CONECT      C6     4 N    H27  H28  H29
CONECT      C4     4 C3   C5   O4   H30
CONECT      O4     2 C4   C2
CONECT      C2     4 O3   O4   O2   H31
CONECT      O2     2 C2   C1
CONECT      C1     4 O2   C    C23  H32
CONECT      C      3 C1   O1   O
CONECT      O1     1 C
CONECT      O      2 C    H33
CONECT      C23    4 C1   O8   C24  H34
CONECT      O8     2 C23  H35
CONECT      C24    4 C23  O9   H36  H37
CONECT      O9     2 C24  H38
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C11
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 N1
CONECT      H16    1 C8
CONECT      H17    1 C21
CONECT      H18    1 O6
CONECT      H19    1 C22
CONECT      H20    1 O7
CONECT      H21    1 C3
CONECT      H22    1 C5
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C6
CONECT      H28    1 C6
CONECT      H29    1 C6
CONECT      H30    1 C4
CONECT      H31    1 C2
CONECT      H32    1 C1
CONECT      H33    1 O
CONECT      H34    1 C23
CONECT      H35    1 O8
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 O9
END   
HET    5D6             75
HETNAM     5D6 orthoformimycin
FORMUL      5D6    C25 H37 N3 O10

RESIDUE   5D7     39
CONECT      O9     1 C6
CONECT      C6     3 O9   O7   C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C3   H1   H2
CONECT      C2     3 C6   N3   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   CA
CONECT      S5     2 C4   C1
CONECT      C1     3 C2   S5   H3
CONECT      CA     4 C4   N    CB   H4
CONECT      N      3 CA   H5   H6
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     4 CB   CD   H10  H11
CONECT      CD     4 CG   NE   H12  H13
CONECT      NE     3 CD   CZ   H14
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H15
CONECT      NH1    3 CZ   H16  H17
CONECT      C3     3 C8   C5   H18
CONECT      C5     3 C3   H19  H20
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C1
CONECT      H4     1 CA
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CG
CONECT      H11    1 CG
CONECT      H12    1 CD
CONECT      H13    1 CD
CONECT      H14    1 NE
CONECT      H15    1 NH2
CONECT      H16    1 NH1
CONECT      H17    1 NH1
CONECT      H18    1 C3
CONECT      H19    1 C5
CONECT      H20    1 C5
END   
HET    5D7             39
HETNAM     5D7 prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-
HETNAM   2 5D7 1,3-thiazole-4-carboxylate
FORMUL      5D7    C12 H19 N5 O2 S1

RESIDUE   5D8     53
CONECT      C1     3 C2   S5   H1
CONECT      C2     3 C1   C6   N3
CONECT      C3     3 C5   C8   N1
CONECT      C4     3 S5   N3   CA
CONECT      C5     3 C3   O9   C7
CONECT      C6     3 C2   N1   O9
CONECT      C8     3 C3   N2   S1
CONECT      C11    3 C12  S1   H2
CONECT      C12    3 C11  C13  N2
CONECT      O14    1 C13
CONECT      C13    3 C12  O14  O15
CONECT      O15    2 C13  C9
CONECT      N2     2 C8   C12
CONECT      S1     2 C8   C11
CONECT      N1     2 C3   C6
CONECT      O9     2 C5   C6
CONECT      C7     4 C5   H3   H4   H5
CONECT      S5     2 C1   C4
CONECT      N3     2 C2   C4
CONECT      CA     4 C4   N    CB   H6
CONECT      N      3 CA   H7   H8
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     4 CB   CD   H12  H13
CONECT      CD     4 CG   NE   H14  H15
CONECT      NE     3 CD   CZ   H16
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   H17  H18
CONECT      NH2    2 CZ   H19
CONECT      C9     4 O15  C10  H20  H21
CONECT      C10    4 C9   H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 CA
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 CD
CONECT      H15    1 CD
CONECT      H16    1 NE
CONECT      H17    1 NH1
CONECT      H18    1 NH1
CONECT      H19    1 NH2
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C10
END   
HET    5D8             53
HETNAM     5D8 ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3
HETNAM   2 5D8 -thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4
HETNAM   3 5D8 -carboxylate
FORMUL      5D8    C18 H23 N7 O3 S2

RESIDUE   5D9     56
CONECT      O14    1 C13
CONECT      C13    3 O14  O15  C12
CONECT      O15    2 C13  C9
CONECT      C9     4 O15  C10  H1   H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C12    3 C13  C11  N2
CONECT      C11    3 C12  S1   H6
CONECT      S1     2 C11  C8
CONECT      C8     3 S1   N2   C3
CONECT      N2     2 C12  C8
CONECT      C3     3 C8   C5   N1
CONECT      C5     3 C3   C7   O9
CONECT      C7     4 C5   H7   H8   H9
CONECT      O9     2 C5   C6
CONECT      C6     3 O9   N1   C2
CONECT      N1     2 C3   C6
CONECT      C2     3 C6   N3   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   CA
CONECT      S5     2 C4   C1
CONECT      C1     3 C2   S5   H10
CONECT      CA     4 C4   N    CB   H11
CONECT      N      3 CA   C14  H12
CONECT      CB     4 CA   CG   H14  H15
CONECT      CG     4 CB   CD   H16  H17
CONECT      CD     4 CG   NE   H18  H19
CONECT      NE     3 CD   CZ   H20
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H21
CONECT      NH1    3 CZ   H22  H23
CONECT      C14    4 N    H24  H25  H26
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C1
CONECT      H11    1 CA
CONECT      H12    1 N
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CG
CONECT      H17    1 CG
CONECT      H18    1 CD
CONECT      H19    1 CD
CONECT      H20    1 NE
CONECT      H21    1 NH2
CONECT      H22    1 NH1
CONECT      H23    1 NH1
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C14
END   
HET    5D9             56
HETNAM     5D9 ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)bu
HETNAM   2 5D9 tyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-th
HETNAM   3 5D9 iazole-4-carboxylate
FORMUL      5D9    C19 H25 N7 O3 S2

RESIDUE   5DA     65
CONECT      NH1    2 CZ   H1
CONECT      CZ     3 NH1  NH2  NE
CONECT      NH2    3 CZ   H2   H3
CONECT      NE     3 CZ   CD   H4
CONECT      CD     4 NE   CG   H5   H6
CONECT      CG     4 CD   CB   H7   H8
CONECT      CB     4 CG   CA   H9   H10
CONECT      CA     4 CB   N    C4   H11
CONECT      N      3 CA   C9   H12
CONECT      C4     3 CA   N3   S5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   C6
CONECT      S5     2 C4   C1
CONECT      C1     3 C2   S5   H14
CONECT      C6     3 C2   O9   N1
CONECT      O9     2 C6   C5
CONECT      C5     3 O9   C7   C3
CONECT      C7     4 C5   H15  H16  H17
CONECT      C3     3 C5   N1   C8
CONECT      N1     2 C6   C3
CONECT      C8     3 C3   S1   N2
CONECT      S1     2 C8   C11
CONECT      C11    3 S1   C12  H18
CONECT      C12    3 C11  N2   C13
CONECT      N2     2 C8   C12
CONECT      C13    3 C12  O14  N16
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C17  C14
CONECT      C17    4 C15  H19  H20  H21
CONECT      C14    3 C15  N16  C10
CONECT      N16    2 C13  C14
CONECT      C9     4 N    H22  H23  H24
CONECT      C10    3 C14  O11  N12
CONECT      O11    2 C10  C18
CONECT      N12    2 C10  C16
CONECT      C16    3 N12  C18  H25
CONECT      C18    3 O11  C16  C19
CONECT      C19    4 C18  H26  H27  H28
CONECT      H1     1 NH1
CONECT      H2     1 NH2
CONECT      H3     1 NH2
CONECT      H4     1 NE
CONECT      H5     1 CD
CONECT      H6     1 CD
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CA
CONECT      H12    1 N
CONECT      H14    1 C1
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C11
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C16
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
END   
HET    5DA             65
HETNAM     5DA 1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'
HETNAM   2 5DA -yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-th
HETNAM   3 5DA iazol-2-yl)-4-(methylamino)butyl]guanidine
FORMUL      5DA    C24 H27 N9 O3 S2

RESIDUE   5DB     39
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N1   H9
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   H11  H12  H13
CONECT      C4     3 C5   N3   O4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O4     2 C4   C1
CONECT      OP2    1 P
CONECT      C1     4 O4   H15  H16  H17
xxCONECT      H1     1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      OP3    2 P    H19
xxCONECT      H19    1 OP3
END   
HET    5DB             39
HETNAM     5DB 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 5DB -4-methoxy-5-methylpyrimidin-2(1H)-one
FORMUL      5DB    C11 H17 N2 O8 P1

RESIDUE   5DD     55
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H2
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 C2'  N10  H11  H12
CONECT      N10    3 C1'  C9A  C10
CONECT      C9A    3 N10  C9   C5A
CONECT      C9     3 C9A  C8   H13
CONECT      C8     3 C9   C8M  C7
CONECT      C8M    4 C8   H14  H15  H16
CONECT      C7     3 C8   C7M  C6
CONECT      C7M    4 C7   H17  H18  H19
CONECT      C6     3 C7   C5A  H20
CONECT      C5A    3 C9A  C6   C1
CONECT      C10    3 N10  N1   C4A
CONECT      N1     2 C10  C2
CONECT      C4A    4 C10  C4   C1   H21
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H22
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C1     4 C5A  C4A  H23  H24
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O1P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H13    1 C9
CONECT      H14    1 C8M
CONECT      H15    1 C8M
CONECT      H16    1 C8M
CONECT      H17    1 C7M
CONECT      H18    1 C7M
CONECT      H19    1 C7M
CONECT      H20    1 C6
CONECT      H21    1 C4A
CONECT      H22    1 N3
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    5DD             55
HETNAM     5DD [(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bi
HETNAM   2 5DD s(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin
HETNAM   3 5DD -10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphat
HETNAM   4 5DD e
FORMUL      5DD    C18 H24 N3 O9 P1

RESIDUE   5DE     36
CONECT      O19    1 C15
CONECT      C15    3 O19  O16  C7
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C7     3 C15  C8   C5
CONECT      C8     3 C7   N10  C9
CONECT      N10    2 C8   N4
CONECT      C9     4 C8   H91  H92  H93
CONECT      C5     3 C7   C6   N4
CONECT      C6     4 C5   H61  H62  H63
CONECT      N4     3 N10  C5   C3
CONECT      C3     3 N4   C2   C11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C13  H1
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  N14
CONECT      N14    3 C13 H141 H142
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    5DE             36
HETNAM     5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC
HETNAM   2 5DE  ACID ETHYL ESTER
FORMUL      5DE    C14 H17 N3 O2

RESIDUE   5DF     40
CONECT      C7     3 C6   C8   C12
CONECT      C6     3 C7   C1   C5
CONECT      C9     3 C8   C10  H28
CONECT      C8     3 C7   C9   H27
CONECT      C18    3 C19  C17  H35
CONECT      C16    3 C15  C17  H34
CONECT      C19    3 C18  C14  H36
CONECT      C1     3 C6   C2   H25
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   N4   N13
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   H26
CONECT      C10    3 C9   C11  O24
CONECT      C11    3 C10  C12  H29
CONECT      C12    3 C7   C11  H30
CONECT      N13    3 C3   H32  H31
CONECT      C14    3 C19  C2   C15
CONECT      C15    3 C16  C14  H33
CONECT      C17    3 C18  C16  S20
CONECT      S20    4 C17  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    4 S20  H38  H39  H37
CONECT      O24    2 C10  H40
CONECT      H28    1 C9
CONECT      H27    1 C8
CONECT      H35    1 C18
CONECT      H34    1 C16
CONECT      H36    1 C19
CONECT      H25    1 C1
CONECT      H26    1 C5
CONECT      H29    1 C11
CONECT      H30    1 C12
CONECT      H32    1 N13
CONECT      H31    1 N13
CONECT      H33    1 C15
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H37    1 C23
CONECT      H40    1 O24
END   
HET    5DF             40
HETNAM     5DF 4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phe
HETNAM   2 5DF nol
FORMUL      5DF    C18 H16 N2 O3 S1

RESIDUE   5DG     53
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C17
CONECT      C03    3 C02  C04  C16
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  N08  C16
CONECT      N08    3 C07  C09  H8
CONECT      C09    3 N08  C10  C15
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  F13  C14
CONECT      F13    1 C12
CONECT      C14    3 C12  C15  H11
CONECT      C15    3 C09  C14  H12
CONECT      C16    3 C03  C07  H13
CONECT      C17    3 C02  C18  C25
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21  H17
CONECT      C23    3 C21  C24  H18
CONECT      C24    3 C18  C23  H19
CONECT      C25    3 C17  C26  C31
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  O29  C30
CONECT      O29    2 C28  H22
CONECT      C30    3 C28  C31  H23
CONECT      C31    3 C25  C30  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 N08
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 O22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 O29
CONECT      H23    1 C30
CONECT      H24    1 C31
END   
HET    5DG             53
HETNAM     5DG 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1
HETNAM   2 5DG -diyl)diphenol
FORMUL      5DG    C27 H22 F1 N1 O2

RESIDUE   5DH     39
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H5
CONECT      C10    3 C08  C11  H6
CONECT      C11    3 C05  C10  H7
CONECT      C12    3 C04  C13  C18
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H10
CONECT      C17    3 C15  C18  H11
CONECT      C18    3 C12  C17  H12
CONECT      C19    3 C03  C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C19  C23  H17
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 O09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 O16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
END   
HET    5DH             39
HETNAM     5DH 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
FORMUL      5DH    C21 H15 N1 O2

RESIDUE   5DI     21
CONECT      C1     4 C2   O5  H11C H12C
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3C
CONECT      O3     2 C3   H3O
CONECT      C4     4 C3   O4   C5   H4C
CONECT      O4     2 C4   H4O
CONECT      C5     4 C4   O5   C6   F1
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6O
CONECT      F1     1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H3C    1 C3
CONECT      H3O    1 O3
CONECT      H4C    1 C4
CONECT      H4O    1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6O    1 O6
END   
HET    5DI             21
HETSYN     5DI 2-OXO-1,2,DIDEOXY-5F-D-IDOPYRANOSE; alpha-D-threo-hexo-
HETSYN   2 5DI 2,5-diulo-2,6-syl fluoride; D-threo-hexo-2,5-diulo-2,6-
HETSYN   3 5DI syl fluoride; threo-hexo-2,5-diulo-2,6-syl fluoride
HETNAM     5DI alpha-D-threo-hexo-2,5-diulo-2,6-pyranosyl fluoride
FORMUL      5DI    C6 H9 F1 O5

RESIDUE   5DJ     38
CONECT      C01    3 C06  C02  H1
CONECT      C06    3 C01  C05  H2
CONECT      C05    3 C06  O01  C04
CONECT      O01    2 C05  H3
CONECT      C04    3 C05  C03  H4
CONECT      C03    3 C04  C02  H5
CONECT      C02    3 C01  C03  C14
CONECT      C14    3 C02  C07  C13
CONECT      C07    3 C14  C08  C12
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  O02  C11
CONECT      O02    2 C10  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C07  C11  H10
CONECT      C13    3 C14  C15  H11
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C15  C19  H16
CONECT      H1     1 C01
CONECT      H2     1 C06
CONECT      H3     1 O01
CONECT      H4     1 C04
CONECT      H5     1 C03
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 O02
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
END   
HET    5DJ             38
HETNAM     5DJ 4,4'-(2-phenylethene-1,1-diyl)diphenol
FORMUL      5DJ    C20 H16 O2

RESIDUE   5DK     49
CONECT      C2     3 C3   C2A  N1
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      O3     2 C3   H4
CONECT      O1P    2 P    H5
CONECT      O2P    2 P    H6
CONECT      O3P    1 P
CONECT      O4P    2 P    C5A
CONECT      N      2 C4A  CA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C2A    4 C2   H9   H10  H11
CONECT      C4A    3 C4   N    H12
CONECT      C5A    4 C5   O4P  H14  H15
CONECT      N1     2 C2   C6
CONECT      CA     4 CB   N    C    H16
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H17
CONECT      CG     4 CB   CD   H18  H19
CONECT      CD     4 CG   NE   H20  H21
CONECT      NE     3 CD   CZ   H22
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   H23  H24
CONECT      NH2    2 CZ   H25
CONECT      OXT    1 C
CONECT      H1     1 C6
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 O3
xxCONECT      H5     1 O1P
xxCONECT      H6     1 O2P
CONECT      H9     1 C2A
CONECT      H10    1 C2A
CONECT      H11    1 C2A
CONECT      H12    1 C4A
CONECT      H14    1 C5A
CONECT      H15    1 C5A
CONECT      H16    1 CA
CONECT      H17    1 O
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 CD
CONECT      H21    1 CD
CONECT      H22    1 NE
CONECT      H23    1 NH1
CONECT      H24    1 NH1
CONECT      H25    1 NH2
END   
HET    5DK             49
HETSYN     5DK PLP-DArg
HETNAM     5DK (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]p
HETNAM   2 5DK yridin-4-yl}methylidene)-D-arginine
FORMUL      5DK    C14 H22 N5 O7 P1

RESIDUE   5DL     23
CONECT      N1     2 N2   C5
CONECT      C3     3 N2   N4   H1
CONECT      N2     3 N1   C3   C6
CONECT      C8     4 C7   P9   H2   H3
CONECT      C7     4 C8   C6   O13  H4
CONECT      C6     4 N2   C7   H5   H6
CONECT      C5     3 N1   N4   H7
CONECT      O10    2 P9   H8
CONECT      P9     4 C8   O10  O11  O12
CONECT      O11    1 P9
CONECT      O12    2 P9   H9
CONECT      O13    2 C7   H10
CONECT      N4     2 C3   C5
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C5
xxCONECT      H8     1 O10
xxCONECT      H9     1 O12
CONECT      H10    1 O13
END   
HET    5DL             23
HETSYN     5DL (S)-C348
HETNAM     5DL [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phospho
HETNAM   2 5DL nic acid
FORMUL      5DL    C5 H10 N3 O4 P1

RESIDUE   5DM     41
CONECT      O      1 C1
CONECT      C1     3 O    CA1  OXT
CONECT      N1     3 CA1  C    HN1
CONECT      SD     2 CE   CG1
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 SD   CB1  HG1 HG1A
CONECT      C      4 N1   CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN1    1 N1
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    5DM             41
HETNAM     5DM N-[(2S)-2-amino-3-phenylpropyl]-D-methionine
FORMUL      5DM    C14 H22 N2 O2 S1

RESIDUE   5DN     30
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C21
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  N14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  BR   C13
CONECT      BR     1 C11
CONECT      C13    3 C07  C11  H6
CONECT      N14    2 C06  C15
CONECT      C15    3 N14  C16  C21
CONECT      C16    3 C15  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C04  C15  C20
CONECT      H1     1 O01
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
END   
HET    5DN             30
HETNAM     5DN 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
FORMUL      5DN    C16 H9 Br1 F1 N1 O2

RESIDUE   5DP     91
CONECT      C1     4 C2   C30  O3   H1
CONECT      C2     4 C1   O4   C28  H2
CONECT      C3     4 C4   C7   O8   H3
CONECT      O1     2 C29  C30
CONECT      O2     2 C31  HO2
CONECT      O14    1 C15
CONECT      C15    3 O14  C16  N1
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N2   H19 H19A
CONECT      N2     3 C19  C23  C20
CONECT      C23    3 N2   O15  C22
CONECT      O15    1 C23
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    3 N2   C21  O16
CONECT      O16    1 C20
CONECT      N1     3 C15  C14  HN1
CONECT      C14    4 N1   C13  H14 H14A
CONECT      C13    4 C14  O13  H13 H13A
CONECT      O13    2 C13  C12
CONECT      C12    4 O13  C11  H12 H12A
CONECT      C11    4 C12  O12  H11 H11A
CONECT      O12    2 C11  C10
CONECT      C10    4 O12  C9   H10 H10A
CONECT      C9     4 C10  O11  H9   H9A
CONECT      O11    2 C9   C6
CONECT      C6     4 O11  C5   O6   H6
CONECT      C5     4 C6   O10  C4   H5
CONECT      O10    2 C5  HO10
CONECT      C4     4 C3   C5   O9   H4
CONECT      O9     2 C4   HO9
CONECT      C7     4 C3   C8   O6   H7
CONECT      C8     4 C7   O7   H8   H8A
CONECT      O7     2 C8   HO7
CONECT      O6     2 C6   C7
CONECT      O8     2 C3   C29
CONECT      C29    4 O1   O8   C28  H29
CONECT      C30    4 C1   O1   C31  H30
CONECT      C31    4 O2   C30  H31 H31A
CONECT      O3     2 C1   HO3
CONECT      O4     2 C2   HO4
CONECT      C28    4 C2   C29  O5   H28
CONECT      O5     2 C28  HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HN1    1 N1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HO10    1 O10
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO7    1 O7
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H28    1 C28
CONECT      HO5    1 O5
END   
HET    5DP             91
HETNAM     5DP 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-i
HETNAM   2 5DP dopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)et
HETNAM   3 5DP hyl]pentanamide
FORMUL      5DP    C27 H46 N2 O16

RESIDUE   5DQ     45
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  N15  H14
CONECT      C6     3 C1   C5   C7
CONECT      C3     3 C2   C4   C25
CONECT      C10    3 C12  C9   N11
CONECT      C12    3 C13  C10  S16
CONECT      C9     3 C10  N15  N8
CONECT      C7     3 C6   N11  N8
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C21    4 C22  C20 H211 H212
CONECT      C24    4 C23  C20 H241 H242
CONECT      C20    4 C21  C24  N19  H20
CONECT      C25    4 C3   F26  F27  F28
CONECT      N15    2 C14  C9
CONECT      N11    3 C10  C7   H11
CONECT      N8     2 C9   C7
CONECT      N19    3 C20  S16  H19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      S16    4 C12  N19  O17  O18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 N11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H20    1 C20
CONECT      H19    1 N19
END   
HET    5DQ             45
HETNAM     5DQ N-CYCLOPENTYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-3H-IMIDAZO[
HETNAM   2 5DQ 4,5-B]PYRIDINE-7-SULFONAMIDE
FORMUL      5DQ    C18 H17 F3 N4 O2 S1

RESIDUE   5DR     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAO
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAP
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAL    3 CAM  CAW  HAL
CONECT      CAM    3 CAL  CAZ  HAM
CONECT      CAN    3 CAW  CAX  HAN
CONECT      CAO    4 C4   CAA  HAO HAOA
CONECT      CAP    4 CAE  CAX  HAP HAPA
CONECT      OAS    2 CAB  CAZ
CONECT      CAV    3 CAJ  CAK  CAW
CONECT      CAW    3 CAL  CAN  CAV
CONECT      CAX    3 CAN  CAP  CAZ
CONECT      CAZ    3 CAM  OAS  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    5DR             49
HETNAM     5DR 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr
HETNAM   2 5DR imidine-2,4-diamine
FORMUL      5DR    C22 H22 N4 O1

RESIDUE   5DS     25
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     3 N1   S1   N2
CONECT      S1     2 C3   C4
CONECT      N2     2 C3   N3
CONECT      N3     2 N2   C4
CONECT      C4     3 S1   N3   C5
CONECT      C5     4 C4   N4   S2   H5
CONECT      N4     3 C5  HN41 HN42
CONECT      S2     4 C5   O2   O3   N5
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      N5     3 S2  HN51 HN52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    5DS             25
HETNAM     5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]
HETNAM   2 5DS METHANESULFONAMIDE
FORMUL      5DS    C5 H11 N5 O2 S2

RESIDUE   5DT     49
CONECT      F32    1 C6
CONECT      C6     3 F32  C1   C5
CONECT      C1     3 C6   S11  C2
CONECT      S11    2 C1   C21
CONECT      C21    4 S11  C24  H1   H2
CONECT      C24    4 C21  C29  H3   H4
CONECT      C29    3 C24  C28  C31
CONECT      C28    3 C29  C27  H5
CONECT      C27    3 C28  C26  H6
CONECT      C31    3 C29  C30  H7
CONECT      C30    3 C31  C26  H8
CONECT      C26    3 C27  C30  H9
CONECT      C5     3 C6   C4   N25
CONECT      C4     3 C5   S7   C3
CONECT      S7     4 C4   O9   N10  O8
CONECT      O9     1 S7
CONECT      N10    3 S7   H10  H11
CONECT      O8     1 S7
CONECT      C3     3 C4   F12  C2
CONECT      F12    1 C3
CONECT      C2     3 C1   C3   F13
CONECT      F13    1 C2
CONECT      N25    3 C5   C14  H12
CONECT      C14    4 N25  C15  H13  H14
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C18  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C31
CONECT      H8     1 C30
CONECT      H9     1 C26
CONECT      H10    1 N10
CONECT      H11    1 N10
CONECT      H12    1 N25
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C16
END   
HET    5DT             49
HETNAM     5DT 2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfa
HETNAM   2 5DT nyl]benzenesulfonamide
FORMUL      5DT    C21 H19 F3 N2 O2 S2

RESIDUE   5DU     44
CONECT      F13    1 C9
CONECT      C9     3 F13  C8   C10
CONECT      C8     3 C9   S24  C7
CONECT      S24    2 C8   C25
CONECT      C25    4 S24  C26  H1   H2
CONECT      C26    4 C25  O27  H3   H4
CONECT      O27    2 C26  H5
CONECT      C7     3 C8   F12  C6
CONECT      F12    1 C7
CONECT      C6     3 C7   F11  C5
CONECT      F11    1 C6
CONECT      C10    3 C9   C5   N14
CONECT      C5     3 C6   C10  S1
CONECT      S1     4 C5   O3   N4   O2
CONECT      O3     1 S1
CONECT      N4     3 S1   H6   H7
CONECT      O2     1 S1
CONECT      N14    3 C10  C15  H8
CONECT      C15    4 N14  C19  C16  H9
CONECT      C19    3 C15  C20  C18
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C18  H13
CONECT      C18    3 C19  C23  C17
CONECT      C17    4 C18  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 O27
CONECT      H6     1 N4
CONECT      H7     1 N4
CONECT      H8     1 N14
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
END   
HET    5DU             44
HETNAM     5DU 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro
HETNAM   2 5DU -4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
FORMUL      5DU    C17 H17 F3 N2 O3 S2

RESIDUE   5DV     47
CONECT      NBB    1 CBA
CONECT      CBA    2 NBB  CAZ
CONECT      CAZ    4 CBA  CAY  H1   H2
CONECT      CAY    4 CAZ  CAT  H3   H4
CONECT      CAT    3 CAY  CAS  CAU
CONECT      CAS    3 CAT  CAR  H5
CONECT      CAU    3 CAT  CAV  H6
CONECT      CAV    3 CAU  CAX  CAW
CONECT      CAX    4 CAV  H7   H8   H9
CONECT      CAW    3 CAV  CAR  H10
CONECT      CAR    3 CAS  CAW  PAO
CONECT      PAO    4 CAR  OAQ  OAP  CAI
CONECT      OAQ    2 PAO  CBC
CONECT      CBC    4 OAQ  H11  H12  H21
CONECT      OAP    1 PAO
CONECT      CAI    3 PAO  CAE  CAH
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H14
CONECT      CAA    3 CAF  CL   CAB
CONECT      CL     1 CAA
CONECT      CAB    3 CAA  CAC  H15
CONECT      CAC    3 CAB  CAD  H16
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    3 CAD  CAH  H17
CONECT      CAH    3 CAI  NAG  CAL
CONECT      CAL    3 CAH  OAN  NAM
CONECT      OAN    1 CAL
CONECT      NAM    3 CAL  H18  H19
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAY
CONECT      H4     1 CAY
CONECT      H5     1 CAS
CONECT      H6     1 CAU
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAW
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H14    1 CAF
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 NAG
CONECT      H18    1 NAM
CONECT      H19    1 NAM
CONECT      H21    1 CBC
END   
HET    5DV             47
HETNAM     5DV methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cy
HETNAM   2 5DV anoethyl)-5-methylphenyl]phosphinate
FORMUL      5DV    C20 H19 Cl1 N3 O3 P1

RESIDUE   5DW     25
CONECT      C1     2 C2   CZ
CONECT      C2     2 C1   H1
CONECT      N      3 CA   H2   H3
CONECT      CA     4 N    C    CB   H5
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H8
CONECT      CD2    3 CG   CE2  H9
CONECT      CE1    3 CD1  CZ   H10
CONECT      CE2    3 CD2  CZ   H11
CONECT      CZ     3 C1   CE1  CE2
CONECT      O1     2 C    H12
CONECT      H1     1 C2
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD1
CONECT      H9     1 CD2
CONECT      H10    1 CE1
CONECT      H11    1 CE2
CONECT      H12    1 O1
END   
HET    5DW             25
HETNAM     5DW 4-ethynyl-L-phenylalanine
FORMUL      5DW    C11 H11 N1 O2

RESIDUE   5DX     33
CONECT      C01    3 O02  O03  C15
CONECT      O02    2 C01  H1
CONECT      O03    1 C01
CONECT      C04    3 O05  O06  C21
CONECT      O05    1 C04
CONECT      O06    2 C04  H2
CONECT      BR7    1 C10
CONECT      C08    3 C09  C13  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 BR7  C09  C11
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C08  C12  N19
CONECT      N14    3 C15  H7   H8
CONECT      C15    4 C01  N14  C16  H10
CONECT      C16    4 C15  C18  H11  H12
CONECT      C17    3 C18  C21  H13
CONECT      C18    3 C16  C17  N19
CONECT      N19    3 C13  C18  N20
CONECT      N20    2 N19  C21
CONECT      C21    3 C04  C17  N20
CONECT      H1     1 O02
CONECT      H2     1 O06
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 N14
CONECT      H8     1 N14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
END   
HET    5DX             33
HETNAM     5DX 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-py
HETNAM   2 5DX razole-3-carboxylic acid
FORMUL      5DX    C13 H12 Br1 N3 O4

RESIDUE   5DY     42
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  C03  C22  H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  N07  C19
CONECT      N07    2 C06  N08
CONECT      N08    3 C04  N07  C09
CONECT      C09    3 N08  C10  C18
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  F16  H14  H15
CONECT      F16    1 C15
CONECT      C17    3 C12  C18  H16
CONECT      C18    3 C09  C17  H17
CONECT      C19    3 C06  O20  O21
CONECT      O20    2 C19  H18
CONECT      O21    1 C19
CONECT      C22    3 C02  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H19
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 O20
CONECT      H19    1 O24
END   
HET    5DY             42
HETNAM     5DY 5-[(2R)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)ph
HETNAM   2 5DY enyl]-1H-pyrazole-3-carboxylic acid
FORMUL      5DY    C16 H18 F1 N3 O4

RESIDUE   5DZ     33
CONECT      C01    3 O02  O03  C15
CONECT      O02    1 C01
CONECT      O03    2 C01  H1
CONECT      C04    3 O05  O06  C21
CONECT      O05    2 C04  H2
CONECT      O06    1 C04
CONECT      F07    1 C10
CONECT      C08    3 C09  C13  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 F07  C09  C11
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C08  C12  N19
CONECT      N14    3 C15  H7   H8
CONECT      C15    4 C01  N14  C16  H10
CONECT      C16    4 C15  C18  H11  H12
CONECT      C17    3 C18  C21  H13
CONECT      C18    3 C16  C17  N19
CONECT      N19    3 C13  C18  N20
CONECT      N20    2 N19  C21
CONECT      C21    3 C04  C17  N20
CONECT      H1     1 O03
CONECT      H2     1 O05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 N14
CONECT      H8     1 N14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
END   
HET    5DZ             33
HETNAM     5DZ 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-p
HETNAM   2 5DZ yrazole-3-carboxylic acid
FORMUL      5DZ    C13 H12 F1 N3 O4

RESIDUE   5E0     33
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C14  C12  H2
CONECT      C14    3 C13  C09  H3
CONECT      C15    3 C06  O16  O17
CONECT      N01    3 C02  H4   H5
CONECT      C02    4 N01  C03  C18  H7
CONECT      C03    4 C02  C04  H8   H9
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C15  C05  N07
CONECT      N07    2 C06  N08
CONECT      N08    3 C04  N07  C09
CONECT      C09    3 C10  C14  N08
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      O16    1 C15
CONECT      O17    2 C15  H13
CONECT      C18    3 C02  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H14
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O17
CONECT      H14    1 O20
END   
HET    5E0             33
HETNAM     5E0 5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-
HETNAM   2 5E0 carboxylic acid
FORMUL      5E0    C13 H13 N3 O4

RESIDUE   5E1     30
CONECT      BR     1 C8
CONECT      C8     3 BR   C7   C9
CONECT      C7     3 C8   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C9     3 C8   C4   H4
CONECT      C4     3 C5   C9   C3
CONECT      C3     3 C4   C2   N
CONECT      C2     3 C3   C1   H5
CONECT      N      2 C3   C10
CONECT      C10    3 N    C15  C11
CONECT      C15    3 C10  C1   C14
CONECT      C1     3 C2   C15  C
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H6
CONECT      O      1 C
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C2
CONECT      H6     1 O1
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
END   
HET    5E1             30
HETNAM     5E1 2-(3-bromophenyl)quinoline-4-carboxylic acid
FORMUL      5E1    C16 H10 Br1 N1 O2

RESIDUE   5E2     30
CONECT      C1     3 C2   C15  C
CONECT      C6     3 C7   C5   H1
CONECT      C7     3 C6   C8   H2
CONECT      C9     3 C4   C8   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   N
CONECT      C12    3 C13  C11  H5
CONECT      C2     3 C1   C3   H6
CONECT      CL     1 C13
CONECT      C13    3 C12  CL   C14
CONECT      C11    3 C12  C10  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C1   C14  C10
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H9
CONECT      O      1 C
CONECT      C10    3 C11  C15  N
CONECT      N      2 C3   C10
CONECT      C8     3 C7   C9   BR
CONECT      BR     1 C8
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C5
CONECT      H5     1 C12
CONECT      H6     1 C2
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 O1
END   
HET    5E2             30
HETNAM     5E2 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
FORMUL      5E2    C16 H9 Br1 Cl1 N1 O2

RESIDUE   5E3     43
CONECT      CAX    4 OAM  H1   H2   H3
CONECT      OAM    2 CAX  CAB
CONECT      CAB    3 OAM  CAC  CAA
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    2 CAD  NAH
CONECT      NAH    2 OAG  CAI
CONECT      CAI    3 NAH  CAJ  CAE
CONECT      CAJ    4 CAI  CAK  H5   H6
CONECT      CAK    4 CAJ  H7   H8   H9
CONECT      CAE    3 CAD  CAI  CAF
CONECT      CAF    3 CAE  CAA  H10
CONECT      CAA    3 CAB  CAF  NAL
CONECT      NAL    3 CAA  SAN  H11
CONECT      SAN    4 NAL  OAO  OAP  CAQ
CONECT      OAO    1 SAN
CONECT      OAP    1 SAN
CONECT      CAQ    3 SAN  CAV  CAR
CONECT      CAV    3 CAQ  CAU  H12
CONECT      CAU    3 CAV  CAT  H13
CONECT      CAT    3 CAU  CAS  H14
CONECT      CAS    3 CAT  CAR  H15
CONECT      CAR    3 CAQ  CAS  OAY
CONECT      OAY    2 CAR  CAZ
CONECT      CAZ    4 OAY  H16  H17  H18
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAC
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAF
CONECT      H11    1 NAL
CONECT      H12    1 CAV
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAS
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
CONECT      H18    1 CAZ
END   
HET    5E3             43
HETNAM     5E3 ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-
HETNAM   2 5E3 benzenesulfonamide
FORMUL      5E3    C17 H18 N2 O5 S

RESIDUE   5E4     27
CONECT      OAD    2 CAP  H1
CONECT      CAP    3 OAD  OAQ  CAI
CONECT      OAQ    1 CAP
CONECT      CAI    3 CAP  CAH  CAJ
CONECT      CAH    3 CAI  CAA  HAH
CONECT      CAA    3 CAH  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAJ  HAC
CONECT      CAJ    3 CAI  CAC  NAK
CONECT      NAK    3 CAJ  CAL  HAK
CONECT      CAL    3 NAK  CAM  CAE
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  BR   CAG
CONECT      BR     1 CAN
CONECT      CAG    3 CAN  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAL  CAF  HAE
CONECT      H1     1 OAD
CONECT      HAH    1 CAH
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAK    1 NAK
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    5E4             27
HETNAM     5E4 2-[(3-bromophenyl)amino]benzoic acid
FORMUL      5E4    C13 H10 Br1 N1 O2

RESIDUE   5E5     26
CONECT      C7     3 C6   C8   H1
CONECT      C2     3 N3   C6   C1
CONECT      C10    3 C5   N9   H2
CONECT      N3     3 C2   N4   H3
CONECT      C6     3 C7   C2   C5
CONECT      C1     4 C2   H4   H5   H6
CONECT      N4     2 N3   C5
CONECT      C5     3 C10  C6   N4
CONECT      C8     3 C7   N9   C11
CONECT      N9     2 C10  C8
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  N15  H9
CONECT      N15    2 C14  C16
CONECT      C16    3 C11  N15  H10
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 N3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
END   
HET    5E5             26
HETNAM     5E5 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine
FORMUL      5E5    C12 H10 N4

RESIDUE   5E6     52
CONECT      C9     4 C10  C8   H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      C10    4 C9   C11  H4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1     3 C2   C6   H7
CONECT      C3     3 C2   N4   C15
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   N7
CONECT      N7     3 C5   C8   H8
CONECT      C8     4 C9   N7   C13  H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C11  C13  N14  H12
CONECT      C13    4 C8   C12  H13  H14
CONECT      N14    3 C12  H15  H16
CONECT      C15    3 C3   C16  N24
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  N19  C25
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H19
CONECT      C21    3 C16  C20  N22
CONECT      N22    3 C21  N24  H23
CONECT      N24    2 C15  N22
CONECT      C25    3 C18  C26  C30
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  N29  H22
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H24
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C2
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 N7
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 N14
CONECT      H16    1 N14
CONECT      H18    1 C17
CONECT      H19    1 C20
CONECT      H23    1 N22
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H24    1 C30
END   
HET    5E6             52
HETNAM     5E6 (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridi
HETNAM   2 5E6 n-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
FORMUL      5E6    C22 H23 N7

RESIDUE   5E7     98
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  S03  C07
CONECT      S03    4 N02  O04  C05  O06
CONECT      O04    1 S03
CONECT      C05    4 S03  H4   H5   H6
CONECT      O06    1 S03
CONECT      C07    3 N02  C08  C49
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  C36
CONECT      C10    3 C09  N11  O35
CONECT      N11    3 C10  C12  H8
CONECT      C12    4 N11  C13  C20  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C14  C18  H16
CONECT      C20    4 C12  O21  C22  H17
CONECT      O21    2 C20  H18
CONECT      C22    4 C20  N23  H19  H20
CONECT      N23    3 C22  C24  H21
CONECT      C24    4 N23  C25  C28  H23
CONECT      C25    4 C24  O26  C27  H24
CONECT      O26    2 C25  H25
CONECT      C27    4 C25  H26  H27  H28
CONECT      C28    3 C24  N29  O34
CONECT      N29    3 C28  C30  H22
CONECT      C30    4 N29  C31  H29  H49
CONECT      C31    4 C30  C32  C33  H30
CONECT      C32    4 C31  H31  H32  H33
CONECT      C33    4 C31  H34  H35  H36
CONECT      O34    1 C28
CONECT      O35    1 C10
CONECT      C36    3 C09  C37  H37
CONECT      C37    3 C36  C38  C49
CONECT      C38    3 C37  N39  O48
CONECT      N39    3 C38  C40  H38
CONECT      C40    4 N39  C41  C42  H39
CONECT      C41    4 C40  H40  H41  H42
CONECT      C42    3 C40  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      O48    1 C38
CONECT      C49    3 C07  C37  H48
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 N11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 O21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 N23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 O26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C36
CONECT      H38    1 N39
CONECT      H39    1 C40
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C49
CONECT      H22    1 N29
CONECT      H49    1 C30
END   
HET    5E7             98
HETNAM     5E7 N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methyl
HETNAM   2 5E7 propyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl
HETNAM   3 5E7 ]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethy
HETNAM   4 5E7 l]benzene-1,3-dicarboxamide
FORMUL      5E7    C36 H49 N5 O7 S1

RESIDUE   5E8     55
CONECT      O1     1 C13
CONECT      O2     2 C16  C18
CONECT      C3     4 C2   C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C7     3 C8   C6   H4
CONECT      C8     3 C7   C9   H5
CONECT      C12    4 C13  C11  C26  H6
CONECT      C9     3 C8   C4   H7
CONECT      C13    3 O1   C12  N1
CONECT      C14    3 C15  C10  H8
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 O2   C15  O3
CONECT      C17    3 N    O4   C2
CONECT      C18    4 O2   C19  H12  H13
CONECT      O3     1 C16
CONECT      C19    4 C18  H14  H15  H16
CONECT      C10    4 C14  C11  N    H17
CONECT      C11    4 C12  C10  H18  H19
CONECT      C26    4 C12  C25  H20  H21
CONECT      C25    4 C26  N1   H22  H23
CONECT      N1     3 C13  C25  H24
CONECT      N      3 C17  C10  H25
CONECT      O4     1 C17
CONECT      C2     4 C3   C17  C1   H26
CONECT      C1     4 C2   H27  H28  H29
CONECT      C4     3 C3   C5   C9
CONECT      C6     3 C5   C7   H30
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C9
CONECT      H8     1 C14
CONECT      H10    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N1
CONECT      H25    1 N
CONECT      H26    1 C2
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H30    1 C6
END   
HET    5E8             55
HETNAM     5E8 ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino
HETNAM   2 5E8 }-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
FORMUL      5E8    C21 H28 N2 O4

RESIDUE   5E9     71
CONECT      C2     4 C3   C17  C21  H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   F1
CONECT      C8     3 C7   C9   H6
CONECT      O1     1 C13
CONECT      N1     3 C25  C13  H7
CONECT      N2     3 C20  H8   H9
CONECT      N      3 C10  C17  H11
CONECT      C      3 O    C21  C20
CONECT      O      1 C
CONECT      O3     1 C16
CONECT      C16    3 O3   O2   C15
CONECT      O2     2 C16  C18
CONECT      C18    4 O2   C19  H12  H13
CONECT      C19    4 C18  H14  H15  H16
CONECT      C15    3 C16  C14  H17
CONECT      C14    3 C15  C10  H19
CONECT      C10    4 N    C14  C11  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C26  C13  H24
CONECT      C26    4 C12  C25  H25  H26
CONECT      C25    4 N1   C26  H27  H28
CONECT      C13    3 O1   N1   C12
CONECT      C17    3 C2   N    O4
CONECT      O4     1 C17
CONECT      C21    4 C2   C    H29  H30
CONECT      C20    4 N2   C    C22  H31
CONECT      C22    4 C20  C24  C23  H32
CONECT      C24    4 C22  H33  H34  H35
CONECT      C23    4 C22  H36  H37  H38
CONECT      C9     3 C4   C8   H39
CONECT      F1     1 C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 N1
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H11    1 N
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C15
CONECT      H19    1 C14
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C20
CONECT      H32    1 C22
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C9
END   
HET    5E9             71
HETNAM     5E9 ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-
HETNAM   2 5E9 methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-
HETNAM   3 5E9 yl]pent-2-enoate
FORMUL      5E9    C26 H36 F1 N3 O5

RESIDUE   5EA     50
CONECT      I1     1 C23
CONECT      C23    3 I1   C21  C19
CONECT      C21    3 C23  C16  H21
CONECT      C16    3 C21  C10  H16
CONECT      C19    3 C23  C15  H19
CONECT      C15    3 C19  F20  C10
CONECT      F20    1 C15
CONECT      C10    3 C16  C15  N5
CONECT      N5     3 C10  C2   HN5
CONECT      C2     3 N5   C6   C1
CONECT      C6     3 C2   F1   C11
CONECT      F1     1 C6
CONECT      C11    3 C6   F17  C9
CONECT      F17    1 C11
CONECT      C9     3 C11  C4   H9
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O7   N8
CONECT      O7     2 C3   C13
CONECT      C13    3 O7   N14  N18
CONECT      N14    2 C13  N8
CONECT      N8     2 C3   N14
CONECT      N18    3 C13  C22  H18
CONECT      C22    4 N18  C24 H221 H222
CONECT      C24    4 C22  N26 H241 H242
CONECT      N26    3 C24  C27  C28
CONECT      C27    4 N26  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      O31    2 C29  C30
CONECT      C30    4 O31  C28 H301 H302
CONECT      C28    4 N26  C30 H281 H282
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H18    1 N18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    5EA             50
HETNAM     5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}
HETNAM   2 5EA -N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
FORMUL      5EA    C20 H19 F3 I1 N5 O2

RESIDUE   5EB     69
CONECT      C2     4 C3   N2   C17  H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      N1     3 C25  C13  H36
CONECT      N2     3 C2   C20  H7
CONECT      C8     3 C7   C9   H8
CONECT      O21    1 C20
CONECT      C20    3 N2   O21  C22
CONECT      C22    4 C20  C23  H9   H10
CONECT      C23    4 C22  C27  H11  H12
CONECT      C27    4 C23  C21  C24  H13
CONECT      C21    4 C27  C24  H14  H15
CONECT      C24    4 C27  C21  H16  H17
CONECT      C9     3 C4   C8   H18
CONECT      C17    3 C2   O4   N
CONECT      O4     1 C17
CONECT      N      3 C17  C10  H19
CONECT      C10    4 N    C14  C11  H20
CONECT      C14    3 C10  C15  H21
CONECT      C15    3 C14  C16  H23
CONECT      C16    3 C15  O2   O3
CONECT      O2     2 C16  C18
CONECT      C18    4 O2   C19  H25  H26
CONECT      C19    4 C18  H27  H28  H29
CONECT      O3     1 C16
CONECT      C11    4 C10  C12  H30  H31
CONECT      C12    4 C11  C26  C13  H32
CONECT      C26    4 C12  C25  H33  H34
CONECT      C25    4 N1   C26  H35  H22
CONECT      C13    3 N1   C12  O1
CONECT      O1     1 C13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C9
CONECT      H19    1 N
CONECT      H20    1 C10
CONECT      H21    1 C14
CONECT      H23    1 C15
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C12
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C25
CONECT      H36    1 N1
CONECT      H22    1 C25
END   
HET    5EB             69
HETNAM     5EB ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylal
HETNAM   2 5EB anyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
FORMUL      5EB    C26 H35 N3 O5

RESIDUE   5EC     68
CONECT      C2     4 C3   N5   C17  H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      N1     3 C13  C25  H7
CONECT      C8     3 C7   C9   H8
CONECT      C20    4 C22  C    H9   H10
CONECT      C22    4 C20  C23  C24  H11
CONECT      C23    4 C22  H12  H13  H14
CONECT      C24    4 C22  H15  H16  H17
CONECT      C      3 C20  O    N5
CONECT      O      1 C
CONECT      N5     3 C2   C    H18
CONECT      C9     3 C4   C8   H19
CONECT      C17    3 C2   O4   N
CONECT      O4     1 C17
CONECT      N      3 C17  C10  H20
CONECT      C10    4 N    C11  C14  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  C26  H24
CONECT      C13    3 N1   C12  O1
CONECT      O1     1 C13
CONECT      C25    4 N1   C26  H25  H26
CONECT      C26    4 C12  C25  H27  H28
CONECT      C14    3 C10  C15  H29
CONECT      C15    3 C14  C16  H31
CONECT      C16    3 C15  O3   O2
CONECT      O3     1 C16
CONECT      O2     2 C16  C18
CONECT      C18    4 O2   C19  H33  H34
CONECT      C19    4 C18  H35  H36  H37
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 N5
CONECT      H19    1 C9
CONECT      H20    1 N
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C14
CONECT      H31    1 C15
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
END   
HET    5EC             68
HETNAM     5EC ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]a
HETNAM   2 5EC mino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
FORMUL      5EC    C25 H35 N3 O5

RESIDUE   5ED     73
CONECT      N1     3 C13  C25  H1
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    4 C11  C14  N    H6
CONECT      C13    3 N1   C12  O1
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C2   N    O4
CONECT      C20    3 C22  N2   O21
CONECT      C22    3 C20  O5   N6
CONECT      C24    4 C1   C27  H9   H10
CONECT      C26    4 C12  C25  H11  H12
CONECT      C1     4 C24  C23  C27  H13
CONECT      C2     4 C17  C3   N2   H14
CONECT      C3     4 C4   C2   H15  H16
CONECT      C9     3 C4   C8   H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C13  C26  C11  H20
CONECT      C14    3 C10  C15  H21
CONECT      C16    3 C15  O3   O2
CONECT      C18    4 O2   C19  H23  H24
CONECT      C23    4 C1   C21  H25  H26
CONECT      C25    4 N1   C26  H27  H28
CONECT      O3     1 C16
CONECT      O2     2 C16  C18
CONECT      C19    4 C18  H29  H30  H31
CONECT      O1     1 C13
CONECT      N      3 C10  C17  H32
CONECT      O4     1 C17
CONECT      N2     3 C20  C2   H33
CONECT      O21    1 C20
CONECT      O5     1 C22
CONECT      N6     3 C22  C21  H34
CONECT      C21    4 C23  N6   H35  H36
CONECT      C27    4 C24  C1   H37  H38
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 N
CONECT      H33    1 N2
CONECT      H34    1 N6
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C27
CONECT      H38    1 C27
END   
HET    5ED             73
HETNAM     5ED ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)ac
HETNAM   2 5ED etyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-y
HETNAM   3 5ED l]pent-2-enoate
FORMUL      5ED    C27 H36 N4 O6

RESIDUE   5EE     35
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  S3   C30
CONECT      S3     2 C24  C27
CONECT      C27    3 S3   C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14  H11  H12
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C8   C3   CL2
CONECT      C8     3 C5   C6   CL1
CONECT      CL1    1 C8
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      C3     3 C2   C6   H3
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      CL2    1 C6
CONECT      H22    1 N22
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H3     1 C3
END   
HET    5EE             35
HETNAM     5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMI
HETNAM   2 5EE NO)-4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5EE    C14 H10 Cl2 N2 O3 S4

RESIDUE   5EF     46
CONECT      O19    2 C18  H1
CONECT      C17    4 S14  C18  H2   H3
CONECT      C6     3 F11  C5   C7
CONECT      F11    1 C6
CONECT      C5     3 C6   C10  S1
CONECT      F12    1 C7
CONECT      F13    1 C10
CONECT      O16    1 S14
CONECT      S14    4 C17  O16  O15  C8
CONECT      O15    1 S14
CONECT      C18    4 O19  C17  H4   H5
CONECT      C8     3 S14  C7   C9
CONECT      C7     3 C6   F12  C8
CONECT      C9     3 C8   C10  N20
CONECT      C10    3 C5   F13  C9
CONECT      S1     4 C5   O3   N4   O2
CONECT      O3     1 S1
CONECT      N4     3 S1   H6   H7
CONECT      O2     1 S1
CONECT      N20    3 C9   C21  H8
CONECT      C21    4 N20  C25  C22  H9
CONECT      C25    4 C21  C24  H10  H11
CONECT      C24    4 C25  C23  H12  H13
CONECT      C23    3 C24  C29  C22
CONECT      C29    3 C23  C28  H14
CONECT      C28    3 C29  C27  H15
CONECT      C27    3 C28  C26  H16
CONECT      C26    3 C27  C22  H17
CONECT      C22    3 C21  C23  C26
CONECT      H1     1 O19
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 N4
CONECT      H7     1 N4
CONECT      H8     1 N20
CONECT      H9     1 C21
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C29
CONECT      H15    1 C28
CONECT      H16    1 C27
CONECT      H17    1 C26
END   
HET    5EF             46
HETNAM     5EF 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro
HETNAM   2 5EF -4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
FORMUL      5EF    C17 H17 F3 N2 O5 S2

RESIDUE   5EG     44
CONECT      C2     3 C3   O1   N18
CONECT      C3     4 C2   N4   H1   H2
CONECT      O1     1 C2
CONECT      C11    3 C12  C16  O10
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  CL1
CONECT      C20    3 N19  O21  N22
CONECT      C23    3 C24  C29  N22
CONECT      C24    3 C23  C25  H7
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C28  CL2
CONECT      C28    3 C26  C29  H9
CONECT      C29    3 C23  C28  H10
CONECT      N4     3 C3   N5   C8
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N4   N7   C9
CONECT      C9     4 C8   O10  H11  H12
CONECT      O10    2 C11  C9
CONECT      CL1    1 C16
CONECT      N18    3 C2   N19  H13
CONECT      N19    3 C20  N18  H14
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H15
CONECT      CL2    1 C26
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N18
CONECT      H14    1 N19
CONECT      H15    1 N22
END   
HET    5EG             44
HETNAM     5EG 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl
HETNAM   2 5EG )-N-(4-chlorophenyl)hydrazinecarboxamide
FORMUL      5EG    C17 H15 Cl2 N7 O3

RESIDUE   5EH     42
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C04
CONECT      C03    4 N02  H03 H03A H03B
CONECT      C04    4 N02  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C21
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  C14
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C07  C16  C20
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    5EH             42
HETNAM     5EH (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl
HETNAM   2 5EH propan-1-amine
FORMUL      5EH    C19 H21 N1 O1

RESIDUE   5EI     56
CONECT      C1     4 C2   O5   O1   H1
CONECT      C6     4 C5   O6   H2   H3
CONECT      C5     4 C6   C4   O5   H4
CONECT      C4     4 C5   C3   O4   H5
CONECT      C3     4 C4   C2   O3   H6
CONECT      C2     4 C1   C3   O2   H7
CONECT      C7     4 O1   H8   H9   H10
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   C8
CONECT      C8     3 O2   O7   CA1
CONECT      O3     2 C3   C9
CONECT      C9     3 O3   O8   CB1
CONECT      O4     2 C4   H11
CONECT      O6     2 C6   H12
CONECT      O8     1 C9
CONECT      O7     1 C8
CONECT      CA1    3 C8   CA6  CA2
CONECT      CB1    3 C9   CB2  CB6
CONECT      CB2    3 CB1  CB3  H13
CONECT      CB6    3 CB1  CB5  H14
CONECT      CB3    3 CB2  CB4  H15
CONECT      CB5    3 CB6  CB4  H16
CONECT      CB4    3 CB3  CB5  C10
CONECT      C10    4 CB4  H17  H18  H19
CONECT      CA6    3 CA1  CA5  H20
CONECT      CA2    3 CA1  CA3  H21
CONECT      CA5    3 CA6  CA4  H22
CONECT      CA3    3 CA2  N1   CA4
CONECT      N1     3 CA3  ON2  ON1
CONECT      CA4    3 CA5  CA3  H23
CONECT      ON2    1 N1
CONECT      ON1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 O4
CONECT      H12    1 O6
CONECT      H13    1 CB2
CONECT      H14    1 CB6
CONECT      H15    1 CB3
CONECT      H16    1 CB5
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 CA6
CONECT      H21    1 CA2
CONECT      H22    1 CA5
CONECT      H23    1 CA4
END   
HET    5EI             56
HETNAM     5EI methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-
HETNAM   2 5EI D-talopyranoside
FORMUL      5EI    C22 H23 N O10

RESIDUE   5EJ     42
CONECT      C1     4 O4   C3   H1   H2
CONECT      C2     3 N1   N3   O2
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  C3'  O4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  C1'  H9   H10
CONECT      C1'    4 C2'  O4'  N1   H11
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C2   C1'  C6
CONECT      C6     3 N1   C5   H12
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   H13  H14  H15
CONECT      C4     3 C5   N3   O4
CONECT      N3     2 C2   C4
CONECT      O2     1 C2
CONECT      O4     2 C1   C4
CONECT      OP2    2 P    H16
CONECT      C3     4 C1   H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C1'
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
xxCONECT      H16    1 OP2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      OP3    2 P    H3
xxCONECT      H3     1 OP3
END   
HET    5EJ             42
HETNAM     5EJ 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 5EJ -4-ethoxy-5-methylpyrimidin-2(1H)-one
FORMUL      5EJ    C12 H19 N2 O8 P1

RESIDUE   5EK     54
CONECT      C2     3 C3   O1   N9
CONECT      C3     4 C2   N4   H1   H2
CONECT      O1     1 C2
CONECT      C11    3 N10  O12  N13
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C17  N22
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C14  C18  H5
CONECT      C20    3 C17  C21  H6
CONECT      C21    3 C20  N22  H7
CONECT      C23    3 N22  C31  C35
CONECT      C24    3 C25  C29  C8
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C26  C28  H10
CONECT      C28    3 C27  C29  H11
CONECT      C29    3 C24  C28  CL3
CONECT      N4     3 C3   N5   C8
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 C24  N4   N7
CONECT      N9     3 C2   N10  H12
CONECT      N10    3 C11  N9   H13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H14
CONECT      N22    3 C16  C21  C23
CONECT      CL3    1 C29
CONECT      C31    3 C23  C32  CL6
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C23  C34  H18
CONECT      CL6    1 C31
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C15
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 N9
CONECT      H13    1 N10
CONECT      H14    1 N13
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C35
END   
HET    5EK             54
HETNAM     5EK N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophe
HETNAM   2 5EK nyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide
FORMUL      5EK    C24 H18 Cl2 N8 O2

RESIDUE   5EL     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  C13  O1
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  C11  C15
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N1   C14 H151 H152
CONECT      O1     2 C9   HA
CONECT      O2     2 C3   C16
CONECT      C16    3 O2   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O3   N2
CONECT      O3     1 C22
CONECT      N2     3 C22  C23  HB
CONECT      C23    4 N2   C24 H231 H232
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N3   H26
CONECT      N3     2 C26  C27
CONECT      C27    3 N3   C28  H27
CONECT      C28    3 C24  C27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HA     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HB     1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    5EL             61
HETNAM     5EL 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYN
HETNAM   2 5EL YL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE
FORMUL      5EL    C28 H27 N3 O3

RESIDUE   5EM     51
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    2 C12  C16
CONECT      C17    2 C16  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C24  N23
CONECT      C24    3 C22  C25  H5
CONECT      C26    4 C28  C05  N27  C29
CONECT      C28    4 C26  H6   H7   H8
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H9
CONECT      O04    2 N03  H10
CONECT      C05    4 C26  C02  N06  H11
CONECT      N06    3 C05  C07  H12
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C09  H14
CONECT      C16    2 C15  C17
CONECT      C18    2 C17  C19
CONECT      C19    3 C20  C18  C25
CONECT      N23    3 C22  H15  H16
CONECT      C25    3 C24  C19  H17
CONECT      N27    3 C26  H18  H19
CONECT      C29    4 C26  H21  H22  H23
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 N03
CONECT      H10    1 O04
CONECT      H11    1 C05
CONECT      H12    1 N06
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 N23
CONECT      H16    1 N23
CONECT      H17    1 C25
CONECT      H18    1 N27
CONECT      H19    1 N27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    5EM             51
HETNAM     5EM N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-
HETNAM   2 5EM yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
FORMUL      5EM    C22 H22 N4 O3

RESIDUE   5EN     50
CONECT      C10    3 C09  C11  H1
CONECT      C13    2 C12  C14
CONECT      C15    2 C14  C16
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C22  C19  N21
CONECT      C22    3 C20  C23  H2
CONECT      C24    3 C12  C25  H3
CONECT      C26    4 C28  C05  O27  C31
CONECT      C28    4 C26  F29  F30  H4
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H5
CONECT      O04    2 N03  H6
CONECT      C05    4 C26  C02  N06  H7
CONECT      N06    3 C05  C07  H8
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C25
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C24  C11
CONECT      C14    2 C13  C15
CONECT      C16    2 C15  C17
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C20  C18  H11
CONECT      N21    3 C20  H12  H13
CONECT      C23    3 C17  C22  H14
CONECT      C25    3 C24  C09  H15
CONECT      O27    2 C26  H16
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      C31    4 C26  H17  H18  H19
CONECT      H1     1 C10
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C28
CONECT      H5     1 N03
CONECT      H6     1 O04
CONECT      H7     1 C05
CONECT      H8     1 N06
CONECT      H9     1 C11
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 N21
CONECT      H13    1 N21
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 O27
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C31
END   
HET    5EN             50
HETNAM     5EN 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-
HETNAM   2 5EN difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan
HETNAM   3 5EN -2-yl]benzamide
FORMUL      5EN    C22 H19 F2 N3 O4

RESIDUE   5EO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBA  HAC HACA HACB
CONECT      OAD    1 CAZ
CONECT      OAE    1 SBC
CONECT      OAF    1 SBC
CONECT      CAG    3 CAH  CAV  HAG
CONECT      CAH    3 CAG  CAW  HAH
CONECT      CAI    3 CAV  CAX  HAI
CONECT      CAJ    3 CAU  CAZ  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAU  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBA  HAN HANA
CONECT      CAO    4 CAQ  NBA  HAO HAOA
CONECT      CAP    4 CAN  NBB  HAP HAPA
CONECT      CAQ    4 CAO  NBB  HAQ HAQA
CONECT      NAR    2 CAU  CAY
CONECT      NAS    3 CAY  CAZ HNAS
CONECT      OAT    2 CAM  CAW
CONECT      CAU    3 CAJ  CAL  NAR
CONECT      CAV    3 CAG  CAI  SBC
CONECT      CAW    3 CAH  OAT  CAX
CONECT      CAX    3 CAI  CAW  CAY
CONECT      CAY    3 NAR  NAS  CAX
CONECT      CAZ    3 OAD  CAJ  NAS
CONECT      NBA    3 CAC  CAN  CAO
CONECT      NBB    3 CAP  CAQ  SBC
CONECT      SBC    4 OAE  OAF  CAV  NBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5EO             57
HETNAM     5EO 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propo
HETNAM   2 5EO xyphenyl}pyrimidin-4(3H)-one
FORMUL      5EO    C20 H28 N4 O4 S1

RESIDUE   5EP     52
CONECT      C10    3 C09  C11  H1
CONECT      C13    2 C12  C14
CONECT      C15    2 C14  C16
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  N23
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C17  C21  H3
CONECT      C24    3 C12  C25  H4
CONECT      C26    4 C05  C27  C29  H5
CONECT      C28    4 C27  H6   H7   H8
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H9
CONECT      O04    2 N03  H10
CONECT      C05    4 C26  C02  N06  H11
CONECT      N06    3 C05  C07  H12
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C25
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C24  C11
CONECT      C14    2 C13  C15
CONECT      C16    2 C15  C17
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      N23    3 C20  H16  H17
CONECT      C25    3 C24  C09  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C29    4 C26  H21  H22  H23
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 N03
CONECT      H10    1 O04
CONECT      H11    1 C05
CONECT      H12    1 N06
CONECT      H13    1 C11
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 N23
CONECT      H17    1 N23
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    5EP             52
HETNAM     5EP N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N
HETNAM   2 5EP -hydroxy-L-isoleucinamide
FORMUL      5EP    C23 H23 N3 O3

RESIDUE   5EQ     26
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C09  C16  H3
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H4
CONECT      C04    3 C02  O05  C06
CONECT      O05    2 C04  H6
CONECT      C06    3 C04  C07  H7
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C17  C07
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N13  C16
CONECT      N13    3 C12  C14  H10
CONECT      C14    3 C15  N13  H11
CONECT      C16    3 C15  C17  C12
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 O03
CONECT      H6     1 O05
CONECT      H7     1 C06
CONECT      H9     1 C11
CONECT      H10    1 N13
CONECT      H11    1 C14
END   
HET    5EQ             26
HETNAM     5EQ (2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid
FORMUL      5EQ    C12 H9 N1 O4

RESIDUE   5ER     26
CONECT      C10    3 C09  N11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C09  C12  C16
CONECT      O01    2 C02  H4
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  O05  C06
CONECT      O05    2 C04  H5
CONECT      C06    3 C04  C07  H6
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C17  C07
CONECT      N11    3 C10  C12  H7
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C15  C17  H9
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 O01
CONECT      H5     1 O05
CONECT      H6     1 C06
CONECT      H7     1 N11
CONECT      H8     1 C14
CONECT      H9     1 C16
END   
HET    5ER             26
HETNAM     5ER (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
FORMUL      5ER    C12 H9 N1 O4

RESIDUE   5ES     50
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C05
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C07  H3
CONECT      C05    3 C02  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  C16
CONECT      C09    3 C08  C10  C15
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12  H8
CONECT      C14    3 C12  C15  H9
CONECT      C15    3 C09  C14  H10
CONECT      C16    3 C08  C17  H11
CONECT      C17    3 C16  C18  C30
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  N22  C30
CONECT      N22    3 C21  C23  H15
CONECT      C23    3 N22  C24  C29
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C26  C29  H18
CONECT      C29    3 C23  C28  H19
CONECT      C30    3 C17  C21  H20
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 O13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
END   
HET    5ES             50
HETNAM     5ES 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diy
HETNAM   2 5ES l)diphenol
FORMUL      5ES    C26 H20 F1 N1 O2

RESIDUE   5ET     31
CONECT      C01    3 C02  C06  O01
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  CL1
CONECT      C06    3 C01  C05  H3
CONECT      CL1    1 C05
CONECT      O01    2 C01  H4
CONECT      C07    3 C04  S01  C10
CONECT      S01    2 C07  C08
CONECT      C08    3 S01  C09  C11
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C07  C09  H6
CONECT      C11    3 C08  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  O02
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  CL2
CONECT      CL2    1 C16
CONECT      O02    2 C14  H10
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 O01
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 O02
END   
HET    5ET             31
HETNAM     5ET 4,4'-thiene-2,5-diylbis(3-chlorophenol)
FORMUL      5ET    C16 H10 Cl2 O2 S1

RESIDUE   5EU     34
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C20
CONECT      C06    3 C05  C07  S19
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C10
CONECT      C09    4 C08  H5   H6   H7
CONECT      C10    3 C08  C11  S19
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H8
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H9
CONECT      C17    3 C15  C18  H10
CONECT      C18    3 C11  C17  H11
CONECT      S19    2 C06  C10
CONECT      C20    3 C05  CL2  C22
CONECT      CL2    1 C20
CONECT      C22    3 C02  C20  H12
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C14
CONECT      H9     1 O16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C22
END   
HET    5EU             34
HETNAM     5EU 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)
FORMUL      5EU    C17 H12 Cl2 O2 S1

RESIDUE   5EV     55
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   H1
CONECT      C11    3 C14  C18  N9
CONECT      C13    3 N12  N19  N23
CONECT      C14    3 C11  C15  H2
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C11  C17  O24
CONECT      C20    3 C21  N19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  N23  N31
CONECT      C25    3 C26  C30  O24
CONECT      C26    3 C25  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C25  C29  H12
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C1   C5   H14
CONECT      C7     3 C1   C8   H15
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C2   C11  C8
CONECT      C10    4 C8   H16  H17  H18
CONECT      N12    3 C13  C4   H19
CONECT      N19    2 C13  C20
CONECT      N23    2 C13  C22
CONECT      O24    2 C18  C25
CONECT      N31    3 C22  C32  H20
CONECT      C32    4 N31  H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N12
CONECT      H20    1 N31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    5EV             55
HETNAM     5EV N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol
HETNAM   2 5EV -6-yl]pyrimidine-2,4-diamine
FORMUL      5EV    C26 H23 N5 O1

RESIDUE   5EW     59
CONECT      C1     3 N2   N19  N23
CONECT      C3     3 N2   C4   C8
CONECT      C12    3 C13  C17  N11
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 C14  N16  H2
CONECT      C17    3 C12  N16  CL
CONECT      C20    3 C21  N19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  N23  N34
CONECT      C24    4 C10  H5   H6   H7
CONECT      C25    3 C14  C26  C30
CONECT      C26    3 C25  N27  O31
CONECT      C28    3 C29  N27  H8
CONECT      C29    3 C28  C30  H9
CONECT      C30    3 C25  C29  C33
CONECT      N2     3 C1   C3   H10
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H12
CONECT      C8     3 C3   C7   H13
CONECT      C9     3 C6   C10  H14
CONECT      C10    3 C24  C9   N11
CONECT      N11    3 C12  C5   C10
CONECT      N16    2 C15  C17
CONECT      CL     1 C17
CONECT      N19    2 C1   C20
CONECT      N23    2 C1   C22
CONECT      N27    3 C26  C28  C32
CONECT      O31    1 C26
CONECT      C32    4 N27  H15  H16  H17
CONECT      C33    4 C30  H18  H19  H20
CONECT      N34    3 C22  C35  H21
CONECT      C35    4 N34  H22  H23  H24
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C29
CONECT      H10    1 N2
CONECT      H11    1 C4
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N34
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C35
END   
HET    5EW             59
HETNAM     5EW 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)
HETNAM   2 5EW pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1
HETNAM   3 5EW H)-one
FORMUL      5EW    C26 H24 Cl1 N7 O1

RESIDUE   5EX     73
CONECT      C23    4 C21  C24  C28  H1
CONECT      C22    3 C20  O5   N6
CONECT      C21    4 C23  N6   H2   H3
CONECT      C20    3 C22  N2   O21
CONECT      C24    4 C23  C27  H4   H5
CONECT      C26    4 C12  C25  H6   H7
CONECT      C27    4 C24  C28  H8   H9
CONECT      C18    4 O2   C19  H10  H11
CONECT      C10    4 C11  C14  N    H12
CONECT      C7     3 C6   C8   H13
CONECT      C5     3 C6   C4   H14
CONECT      C6     3 C7   C5   H15
CONECT      C2     4 C3   C17  N2   H16
CONECT      C3     4 C2   C4   H17  H18
CONECT      C4     3 C5   C3   C9
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C26  C11  C13  H21
CONECT      C13    3 C12  O1   N1
CONECT      C14    3 C10  C15  H22
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C15  O2   O3
CONECT      C17    3 C2   N    O4
CONECT      O1     1 C13
CONECT      C8     3 C7   C9   H26
CONECT      O2     2 C18  C16
CONECT      C9     3 C4   C8   H27
CONECT      N1     3 C13  C25  H28
CONECT      C19    4 C18  H29  H30  H31
CONECT      O3     1 C16
CONECT      N2     3 C20  C2   H32
CONECT      C25    4 C26  N1   H33  H34
CONECT      N      3 C10  C17  H35
CONECT      O4     1 C17
CONECT      O21    1 C20
CONECT      O5     1 C22
CONECT      N6     3 C22  C21  H36
CONECT      C28    4 C23  C27  H37  H38
CONECT      H1     1 C23
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C10
CONECT      H13    1 C7
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H24    1 C15
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H28    1 N1
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 N2
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 N
CONECT      H36    1 N6
CONECT      H37    1 C28
CONECT      H38    1 C28
END   
HET    5EX             73
HETNAM     5EX ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acet
HETNAM   2 5EX yl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]
HETNAM   3 5EX pent-2-enoate
FORMUL      5EX    C27 H36 N4 O6

RESIDUE   5EY     49
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   HA
CONECT      C4     3 C3   C5   H4
CONECT      C12    3 C13  C11  H12
CONECT      C1     3 C2   C6   H1
CONECT      C13    3 C12  C14  H13
CONECT      C5     3 C4   C6   C9
CONECT      C11    3 C12  C16  C10
CONECT      C16    3 C11  C15  C17
CONECT      C6     3 C1   C5   C7
CONECT      C14    3 C13  C15  O23
CONECT      C15    3 C16  C14  O20
CONECT      C9     3 C5   C10  C8
CONECT      C10    3 C11  C9   H10
CONECT      C17    3 C16  O19  O18
CONECT      C26    3 C25  O28  O27
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C22    4 C21  O23 H22A H22B
CONECT      C8     4 C9   C7   O29  H8
CONECT      C21    4 C22  C24  O20  H21
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C21  C25 H241 H242
CONECT      O19    2 C17  H19
CONECT      O28    2 C26  H28
CONECT      O18    1 C17
CONECT      O27    1 C26
CONECT      O23    2 C14  C22
CONECT      O20    2 C15  C21
CONECT      O29    2 C8   H29
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT      H19    1 O19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H21    1 C21
CONECT      H29    1 O29
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H22A    1 C22
CONECT      H12    1 C12
CONECT     H22B    1 C22
END   
HET    5EY             49
HETNAM     5EY (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-
HETNAM   2 5EY 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz
HETNAM   3 5EY odioxine-5-carboxylic acid
FORMUL      5EY    C22 H20 O7

RESIDUE   5EZ     34
CONECT      N1     3 C2   C3   H1
CONECT      C2     4 N1   C4  H21C H22C
CONECT      C3     4 N1   C5  H31C H32C
CONECT      C4     4 C2   C5   C6   H4
CONECT      C5     4 C3   C4  H51C H52C
CONECT      C6     4 C4   O7  H61C H62C
CONECT      O7     2 C6   C11
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C11  CL2
CONECT      C11    3 O7   C9   C13
CONECT      C13    3 C11  C15 H131
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C13  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 C14  N18  O21
CONECT      O21    1 C19
CONECT      CL2    1 C9
CONECT      H1     1 N1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
END   
HET    5EZ             34
HETNAM     5EZ 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H
HETNAM   2 5EZ )-one
FORMUL      5EZ    C14 H15 Cl1 N2 O2

RESIDUE   5F0     19
CONECT      N      3 CA   H1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   C1   HB3  HB2
CONECT      C1     3 CB   OD1  O1
CONECT      OD1    1 C1
CONECT      OXT    2 C    CXT
CONECT      CXT    4 OXT HXT2 HXT1 HXT3
CONECT      H1     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT     HXT2    1 CXT
CONECT     HXT1    1 CXT
CONECT     HXT3    1 CXT
CONECT      O1     2 C1   H2
CONECT      H2     1 O1
END   
HET    5F0             19
HETNAM     5F0 (3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic aci
HETNAM   2 5F0 d
FORMUL      5F0    C5 H9 N O4

RESIDUE   5F1     30
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  F19 H5'1 H5'2
CONECT      F19    1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    5F1             30
HETNAM     5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE
FORMUL      5F1    C10 H12 F1 N5 O2

RESIDUE   5F2     59
CONECT      N1     3 C25  C13  H1
CONECT      C2     4 C3   C17  N2   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      C20    3 C22  N2   O21
CONECT      C22    4 C20  H13  H14  H15
CONECT      O3     1 C16
CONECT      C16    3 O3   O2   C15
CONECT      O2     2 C16  C18
CONECT      C18    4 C19  O2   H16  H17
CONECT      C15    3 C16  C14  H18
CONECT      C14    3 C15  C10  H20
CONECT      C10    4 C14  C11  N    H22
CONECT      C11    4 C10  C12  H23  H24
CONECT      C12    4 C11  C26  C13  H25
CONECT      C26    4 C12  C25  H26  H27
CONECT      C25    4 N1   C26  H28  H29
CONECT      C13    3 N1   C12  O1
CONECT      O1     1 C13
CONECT      N      3 C10  C17  H30
CONECT      C17    3 C2   N    O4
CONECT      O4     1 C17
CONECT      N2     3 C2   C20  H31
CONECT      O21    1 C20
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C15
CONECT      H20    1 C14
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 N
CONECT      H31    1 N2
END   
HET    5F2             59
HETNAM     5F2 ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S
HETNAM   2 5F2 )-2-oxopyrrolidin-3-yl]pent-2-enoate
FORMUL      5F2    C22 H29 N3 O5

RESIDUE   5F3     33
CONECT      C11    3 C9   O    O1
CONECT      C12    3 C7   C16  C13
CONECT      C7     3 C12  C8   C6
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C11  C8   C10
CONECT      C10    3 C9   C5   H6
CONECT      C2     3 C3   N    H2
CONECT      N1     2 C15  C14
CONECT      C6     3 C7   C5   H4
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   C3   C
CONECT      O      1 C11
CONECT      O1     2 C11  H7
CONECT      C3     3 C2   C4   H3
CONECT      N      2 C2   C1
CONECT      C1     3 N    C    H1
CONECT      C      3 C4   C1   H
CONECT      C16    3 C12  C15  H11
CONECT      C15    3 N1   C16  H10
CONECT      C14    3 N1   C13  H9
CONECT      C13    3 C12  C14  H8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H2     1 C2
CONECT      H4     1 C6
CONECT      H7     1 O1
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H11    1 C16
CONECT      H10    1 C15
CONECT      H9     1 C14
CONECT      H8     1 C13
END   
HET    5F3             33
HETNAM     5F3 3,5-di(pyridin-4-yl)benzoic acid
FORMUL      5F3    C17 H12 N2 O2

RESIDUE   5F4     29
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   H1
CONECT      C11    3 C7   N16  O17
CONECT      C12    3 C18  C9   H2
CONECT      C14    3 C18  C10  H3
CONECT      C18    3 C12  C14  H4
CONECT      C19    4 N16  H5   H6   H7
CONECT      C4     3 C1   N8   H8
CONECT      C5     3 C2   C9   C10
CONECT      O6     1 C2
CONECT      C7     3 C3   C11  N8
CONECT      N8     3 C4   C7   H9
CONECT      C9     3 C12  C5   CL1
CONECT      C10    3 C14  C5   CL2
CONECT      CL1    1 C9
CONECT      CL2    1 C10
CONECT      N16    3 C11  C19  H10
CONECT      O17    1 C11
CONECT      H1     1 C3
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C4
CONECT      H9     1 N8
CONECT      H10    1 N16
END   
HET    5F4             29
HETNAM     5F4 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxami
HETNAM   2 5F4 de
FORMUL      5F4    C13 H10 Cl2 N2 O2

RESIDUE   5F5     21
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C5   O    O1
CONECT      C8     3 S    C9   H5
CONECT      O      1 C7
CONECT      O1     2 C7   H4
CONECT      C      3 C1   S    N
CONECT      S      2 C8   C
CONECT      C9     3 C8   N    H6
CONECT      N      2 C    C9
CONECT      H      1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H5     1 C8
CONECT      H4     1 O1
CONECT      H6     1 C9
END   
HET    5F5             21
HETNAM     5F5 3-(1,3-thiazol-2-yl)benzoic acid
FORMUL      5F5    C10 H7 N1 O2 S1

RESIDUE   5F6     29
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  C16  C9
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  N17
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  H5
CONECT      C18    3 C19  N17  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C15  C19  H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   C9
CONECT      CL7    1 C1
CONECT      CL8    1 C5
CONECT      C9     3 C11  C6   O10
CONECT      O10    1 C9
CONECT      N17    2 C14  C18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C4
END   
HET    5F6             29
HETNAM     5F6 (2,6-dichlorophenyl)(quinolin-6-yl)methanone
FORMUL      5F6    C16 H9 Cl2 N1 O1

RESIDUE   5F7     36
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O20
CONECT      C12    3 C13  C17  N11
CONECT      C13    3 C12  C14  CL2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  CL1
CONECT      C21    4 O20  H6   H7   H8
CONECT      C22    4 N11  H9   H10  H11
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   H12
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C5   C9   H14
CONECT      N11    3 C12  C22  C8
CONECT      CL1    1 C17
CONECT      CL2    1 C13
CONECT      O20    2 C3   C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C10
END   
HET    5F7             36
HETNAM     5F7 N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-ami
HETNAM   2 5F7 ne
FORMUL      5F7    C17 H14 Cl2 N2 O1

RESIDUE   5F8     24
CONECT      O1     2 C    H8
CONECT      C      3 O1   O    C1
CONECT      O      1 C
CONECT      C1     3 C    C6   C2
CONECT      C6     3 C1   C5   H3
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   H
CONECT      C7     3 C3   C11  C8
CONECT      C11    3 C7   N    H7
CONECT      N      2 C11  C10
CONECT      C10    3 N    C9   H6
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C7   C9   H4
CONECT      H8     1 O1
CONECT      H3     1 C6
CONECT      H2     1 C5
CONECT      H1     1 C4
CONECT      H      1 C2
CONECT      H7     1 C11
CONECT      H6     1 C10
CONECT      H5     1 C9
CONECT      H4     1 C8
END   
HET    5F8             24
HETNAM     5F8 3-(pyridin-3-yl)benzoic acid
FORMUL      5F8    C12 H9 N1 O2

RESIDUE   5F9    143
CONECT      O19    2 P18  H1
CONECT      P18    4 O19  O20  O21  O17
CONECT      O20    2 P18  H2
CONECT      O21    1 P18
CONECT      O17    2 P18  C14
CONECT      C14    4 O17  C15  C13  H3
CONECT      C15    4 C14  O16  C11  H4
CONECT      O16    2 C15  H5
CONECT      C11    4 C15  N10  O12  H6
CONECT      N10    3 C11  C9   C6
CONECT      C9     3 N10  N8   H7
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   C80  C6
CONECT      C80    3 C7   N81  N82
CONECT      N81    3 C80  H8   H9
CONECT      N82    2 C80  C83
CONECT      C83    3 N82  N84  H10
CONECT      N84    2 C83  C6
CONECT      C6     3 N10  C7   N84
CONECT      O12    2 C11  C13
CONECT      C13    4 C14  O12  C22  H11
CONECT      C22    4 C13  O23  H12  H13
CONECT      O23    2 C22  P26
CONECT      P26    4 O23  O28  O29  O27
CONECT      O28    1 P26
CONECT      O29    2 P26  H14
CONECT      O27    2 P26  P32
CONECT      P32    4 O27  O34  O35  O33
CONECT      O34    1 P32
CONECT      O35    2 P32  H15
CONECT      O33    2 P32  C36
CONECT      C36    4 O33  C37  H16  H17
CONECT      C37    4 C36  C38  C39  C40
CONECT      C38    4 C37  H18  H19  H20
CONECT      C39    4 C37  H21  H22  H23
CONECT      C40    4 C37  O41  C42  H24
CONECT      O41    2 C40  H25
CONECT      C42    3 C40  O44  N43
CONECT      O44    1 C42
CONECT      N43    3 C42  C45  H26
CONECT      C45    4 N43  C46  H27  H28
CONECT      C46    4 C45  C47  H29  H30
CONECT      C47    3 C46  O49  N48
CONECT      O49    1 C47
CONECT      N48    3 C47  C50  H31
CONECT      C50    4 N48  C51  H32  H33
CONECT      C51    4 C50  S52  H34  H35
CONECT      S52    2 C51  C53
CONECT      C53    3 S52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  H36  H37
CONECT      C56    4 C55  C57  H38  H39
CONECT      C57    4 C56  C58  H40  H41
CONECT      C58    4 C57  C59  H42  H43
CONECT      C59    4 C58  C60  H44  H45
CONECT      C60    4 C59  C61  H46  H47
CONECT      C61    4 C60  C62  H48  H49
CONECT      C62    4 C61  C63  H50  H51
CONECT      C63    4 C62  C64  H52  H53
CONECT      C64    4 C63  C65  H54  H55
CONECT      C65    4 C64  C66  H56  H57
CONECT      C66    4 C65  C67  H58  H59
CONECT      C67    4 C66  C68  H60  H61
CONECT      C68    4 C67  C69  H62  H63
CONECT      C69    4 C68  C70  H64  H65
CONECT      C70    4 C69  C71  H66  H67
CONECT      C71    4 C70  C72  H68  H69
CONECT      C72    4 C71  C73  H70  H71
CONECT      C73    4 C72  H72  H73  H74
xxCONECT      H1     1 O19
xxCONECT      H2     1 O20
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 O16
CONECT      H6     1 C11
CONECT      H7     1 C9
CONECT      H8     1 N81
CONECT      H9     1 N81
CONECT      H10    1 C83
CONECT      H11    1 C13
CONECT      H12    1 C22
CONECT      H13    1 C22
xxCONECT      H14    1 O29
xxCONECT      H15    1 O35
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 C39
CONECT      H24    1 C40
CONECT      H25    1 O41
CONECT      H26    1 N43
CONECT      H27    1 C45
CONECT      H28    1 C45
CONECT      H29    1 C46
CONECT      H30    1 C46
CONECT      H31    1 N48
CONECT      H32    1 C50
CONECT      H33    1 C50
CONECT      H34    1 C51
CONECT      H35    1 C51
CONECT      H36    1 C55
CONECT      H37    1 C55
CONECT      H38    1 C56
CONECT      H39    1 C56
CONECT      H40    1 C57
CONECT      H41    1 C57
CONECT      H42    1 C58
CONECT      H43    1 C58
CONECT      H44    1 C59
CONECT      H45    1 C59
CONECT      H46    1 C60
CONECT      H47    1 C60
CONECT      H48    1 C61
CONECT      H49    1 C61
CONECT      H50    1 C62
CONECT      H51    1 C62
CONECT      H52    1 C63
CONECT      H53    1 C63
CONECT      H54    1 C64
CONECT      H55    1 C64
CONECT      H56    1 C65
CONECT      H57    1 C65
CONECT      H58    1 C66
CONECT      H59    1 C66
CONECT      H60    1 C67
CONECT      H61    1 C67
CONECT      H62    1 C68
CONECT      H63    1 C68
CONECT      H64    1 C69
CONECT      H65    1 C69
CONECT      H66    1 C70
CONECT      H67    1 C70
CONECT      H68    1 C71
CONECT      H69    1 C71
CONECT      H70    1 C72
CONECT      H71    1 C72
CONECT      H72    1 C73
CONECT      H73    1 C73
CONECT      H74    1 C73
END   
HET    5F9            143
HETNAM     5F9 Arachinoyl-CoA
FORMUL      5F9    C41 H74 N7 O17 P3 S1

RESIDUE   5FA     57
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD   H2D
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O3E
CONECT      O1E    1 PE
CONECT      O2E    2 PE   H2E
CONECT      O3E    2 PE   H3E
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H2D    1 O2D
xxCONECT      H2E    1 O2E
xxCONECT      H3E    1 O3E
END   
HET    5FA             57
HETNAM     5FA ADENOSINE-5'-PENTAPHOSPHATE
FORMUL      5FA    C10 H18 N5 O19 P5

RESIDUE   5FB     42
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    2 C21  N23
CONECT      C24    3 C21  C25  H24
CONECT      C26    4 C25  F27  F28  F29
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C16
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C14
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 C06  S08  C12  H07
CONECT      S08    2 C07  C09
CONECT      C09    3 S08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12 HN11
CONECT      C12    3 C07  N11  O13
CONECT      O13    1 C12
CONECT      C14    3 C15  C05  H14
CONECT      C16    3 C15  C03  O17
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  C19  C25
CONECT      C19    3 C20  C18  H19
CONECT      N23    1 C22
CONECT      C25    3 C24  C26  C18
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT      H19    1 C19
END   
HET    5FB             42
HETNAM     5FB 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-me
HETNAM   2 5FB thoxyphenoxy)-3-(trifluoromethyl)benzonitrile
FORMUL      5FB    C19 H13 F3 N2 O4 S1

RESIDUE   5FC     36
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   C5A
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C5A    3 C5   O5A  H5A
CONECT      O5A    1 C5A
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5A    1 C5A
xxCONECT     HOP3    1 OP3
END   
HET    5FC             36
HETSYN     5FC 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE
HETNAM     5FC 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5FC    C10 H14 N3 O8 P1

RESIDUE   5FD     31
CONECT      O2'    2 C2'  HO2
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4' H3''
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  F19 H5'1 H5'2
CONECT      F19    1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN2  H1
CONECT      HO2    1 O2'
CONECT      H2'    1 C2'
CONECT     H3''    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT      HC2    1 C2
CONECT      HN2    1 N6
CONECT      H1     1 N6
END   
HET    5FD             31
HETNAM     5FD 5'-FLUORO-5'-DEOXYADENOSINE
FORMUL      5FD    C10 H12 F1 N5 O3

RESIDUE   5FE     96
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C39  C24  H23
CONECT      C39    4 C23 H391 H392 H393
CONECT      C24    4 C23 H241 H242 H243
CONECT      C21    3 C22  O21  N20
CONECT      O21    1 C21
CONECT      N20    3 C21  C19  H20
CONECT      C19    4 N20  C18  C36  H19
CONECT      C18    3 C19  O18  N17
CONECT      O18    1 C18
CONECT      C36    4 C19  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15  C33  H16
CONECT      C15    3 C16  O15  N14
CONECT      O15    1 C15
CONECT      C33    4 C16  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      N14    3 C15  C12  H14
CONECT      C9     3 C10  O9   N8
CONECT      F1     1 C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      F2     1 C13
CONECT      O9     1 C9
CONECT      C11    4 C10  O11  C12  H11
CONECT      F3     1 C13
CONECT      O11    2 C11  H1
CONECT      C12    4 N14  C11  C13  H12
CONECT      C13    4 F1   F2   F3   C12
CONECT      N8     3 C9   C7   HN8
CONECT      C7     4 N8   C6   C29  H7
CONECT      C6     3 C7   O6   N5
CONECT      O6     1 C6
CONECT      C29    4 C7  H291 H292 H293
CONECT      N5     3 C6   C4   HN5
CONECT      C1     3 O1   C2   O2
CONECT      F4     1 C25
CONECT      O1     2 C1   CA
CONECT      C2     4 C1   C3   H21  H22
CONECT      F5     1 C25
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F6     1 C25
CONECT      O3     2 C3   HO3
CONECT      C4     4 N5   C3   C25  H4
CONECT      C25    4 F4   F5   F6   C4
CONECT      CA     4 O1   HA1  HA2  HA3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 N20
CONECT      H19    1 C19
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H17    1 N17
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H14    1 N14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 C12
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN5    1 N5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
END   
HET    5FE             96
HETNAM     5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO
HETNAM   2 5FE XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU
HETNAM   3 5FE TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN
HETNAM   4 5FE O]-PENTANOIC ACID METHYL ESTER
FORMUL      5FE    C29 H47 F6 N5 O9

RESIDUE   5FF     58
CONECT      C1     4 C2   C7   N6   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C13  N4   H4
CONECT      C5     3 N6   N4   C17
CONECT      F58    1 C13
CONECT      C13    4 C3   F58  F56  F57
CONECT      F56    1 C13
CONECT      F57    1 C13
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C32  C11
CONECT      C32    4 C10  C33  H7   H8
CONECT      C33    4 C32  H9   H10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C7   C11  H13
CONECT      N6     3 C1   C5   H14
CONECT      N4     3 C3   C5   N19
CONECT      N19    2 N4   C18
CONECT      C18    3 N19  C17  H15
CONECT      C17    3 C5   C18  C20
CONECT      C20    3 C17  O22  N21
CONECT      O22    1 C20
CONECT      N21    3 C20  C23  H16
CONECT      C23    4 N21  C24  H17  H18
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  O30  C28
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  H21  H22  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C24  C28  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C32
CONECT      H8     1 C32
CONECT      H9     1 C33
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N6
CONECT      H15    1 C18
CONECT      H16    1 N21
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C28
CONECT      H25    1 C29
END   
HET    5FF             58
HETNAM     5FF (5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(triflu
HETNAM   2 5FF oromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-
HETNAM   3 5FF 3-carboxamide
FORMUL      5FF    C24 H25 F3 N4 O2

RESIDUE   5FH     24
CONECT      N1     3 C1   C3   H1
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   H2
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 N1   C2   C4   H3
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     3 C4   C7   C10
CONECT      C6     3 C9   C10  H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 C5   C6   H10
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H2     1 N2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    5FH             24
HETNAM     5FH (5S)-5-benzylimidazolidine-2,4-dione
FORMUL      5FH    C10 H10 N2 O2

RESIDUE   5FI     49
CONECT      C4     3 C5   N3   NBA
CONECT      C5     3 C4   C6   CAJ
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAB    1 CBB
CONECT      CBB    4 FAB  FAC  FAD  CAU
CONECT      FAC    1 CBB
CONECT      FAD    1 CBB
CONECT      CAU    3 CBB  CAE  CAI
CONECT      CAE    3 CAU  CAF  H2
CONECT      CAF    3 CAE  CAY  H3
CONECT      CAI    3 CAU  CAX  H4
CONECT      CAX    3 CAI  CAY  NAR
CONECT      CAY    3 CAF  CAX  NAS
CONECT      NAS    3 CAY  CAV  H5
CONECT      NAR    2 CAX  CAV
CONECT      CAV    3 NAS  NAR  CAO
CONECT      CAO    4 CAV  NAZ  H7   H8
CONECT      NAZ    3 CAO  CAL  CAK
CONECT      CAL    4 NAZ  CAN  H10  H11
CONECT      CAN    4 CAL  NBA  H12  H13
CONECT      CAK    4 NAZ  CAM  H14  H15
CONECT      CAM    4 CAK  NBA  H16  H17
CONECT      NBA    3 C4   CAN  CAM
CONECT      CAJ    4 C5   CAA  H18  H19
CONECT      CAA    4 CAJ  H20  H21  H22
CONECT      C2     3 N1   N3   H23
CONECT      H1     1 C6
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 C2
CONECT      H5     1 NAS
END   
HET    5FI             49
HETNAM     5FI 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(
HETNAM   2 5FI trifluoromethyl)-1H-benzimidazole
FORMUL      5FI    C19 H21 F3 N6

RESIDUE   5FJ     57
CONECT      C2     4 F1   F3   F4   C5
CONECT      C41    3 C40  O42  N43
CONECT      C45    4 C46  C50  N43  C54
CONECT      C46    4 C45  H1   H2   H3
CONECT      C50    4 C45  H4   H5   H6
CONECT      C11    3 C10  N13  H7
CONECT      C14    3 C15  N13  N19
CONECT      C15    3 C14  C17  H8
CONECT      C17    3 C15  C10  H9
CONECT      C20    4 C23  N19  H10  H11
CONECT      C23    4 C20  C26  H12  H13
CONECT      C26    4 C23  C28  N34  H14
CONECT      C28    4 C26  C31  H15  H16
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   O9
CONECT      N6     2 C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     2 C5   C8
CONECT      C10    3 C11  C17  C8
CONECT      N13    2 C11  C14
CONECT      N19    3 C14  C20  C31
CONECT      C31    4 C28  N19  H17  H18
CONECT      N34    3 C26  C35  C40
CONECT      C35    3 N34  N37  H19
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C40  H20
CONECT      C40    3 C41  N34  C38
CONECT      O42    1 C41
CONECT      N43    3 C41  C45  H21
CONECT      C54    4 C45  H22  H23  H24
CONECT      H1     1 C46
CONECT      H2     1 C46
CONECT      H3     1 C46
CONECT      H4     1 C50
CONECT      H5     1 C50
CONECT      H6     1 C50
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C35
CONECT      H20    1 C38
CONECT      H21    1 N43
CONECT      H22    1 C54
CONECT      H23    1 C54
CONECT      H24    1 C54
END   
HET    5FJ             57
HETNAM     5FJ N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiaz
HETNAM   2 5FJ ol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-car
HETNAM   3 5FJ boxamide
FORMUL      5FJ    C21 H24 F3 N7 O2

RESIDUE   5FK     53
CONECT      C1     4 C2   C7   N6   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C13  N4   H4
CONECT      C5     3 C17  N6   N4
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  C32
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      C13    4 C3   F58  F57  F56
CONECT      C17    3 C5   C18  C20
CONECT      C18    3 C17  N19  H9
CONECT      C20    3 C17  O22  N21
CONECT      C23    4 C24  N21  H10  H11
CONECT      C24    3 C23  C25  N29
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  F30
CONECT      C28    3 C27  N29  H14
CONECT      C32    4 C10  C33  H15  H16
CONECT      F58    1 C13
CONECT      F57    1 C13
CONECT      F56    1 C13
CONECT      C33    4 C32  H17  H18  H19
CONECT      N6     3 C1   C5   H20
CONECT      N4     3 C3   C5   N19
CONECT      N19    2 C18  N4
CONECT      O22    1 C20
CONECT      N21    3 C20  C23  H21
CONECT      N29    2 C24  C28
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 N6
CONECT      H21    1 N21
END   
HET    5FK             53
HETNAM     5FK (5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)meth
HETNAM   2 5FK yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-
HETNAM   3 5FK a]pyrimidine-3-carboxamide
FORMUL      5FK    C22 H21 F4 N5 O1

RESIDUE   5FL     24
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N    H3
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H5
CONECT      O      1 C11
CONECT      C11    3 C7   O    O1
CONECT      O1     2 C11  H8
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      C      3 C1   N    H
CONECT      N      2 C4   C
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H8     1 O1
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H      1 C
END   
HET    5FL             24
HETNAM     5FL 3-(pyridin-4-yl)benzoic acid
FORMUL      5FL    C12 H9 N1 O2

RESIDUE   5FN     27
CONECT      F1     1 C5
CONECT      C5     4 F1   C6   C4   O23
CONECT      C6     4 C5   O24 H61C H62C
CONECT      O24    2 C6   H24
CONECT      C4     4 C5   O22  C3   H4
CONECT      O22    2 C4   H22
CONECT      C3     4 C4   O21  C2   H3
CONECT      O21    2 C3   H21
CONECT      O23    2 C5   C1
CONECT      C1     4 O23  O1   C2   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C9   N1
CONECT      C9     4 C7  H91C H92C H93C
CONECT      N1     2 C7   C2
CONECT      C2     4 C3   C1   N1   H2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H24    1 O24
CONECT      H22    1 O22
CONECT      H3     1 C3
CONECT      H21    1 O21
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
END   
HET    5FN             27
HETNAM     5FN (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-
HETNAM   2 5FN 5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-D
HETNAM   3 5FN IOL
FORMUL      5FN    C8 H12 F1 N1 O5

RESIDUE   5FO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT      FAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3 FAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5FO             57
HETNAM     5FO 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl
HETNAM   2 5FO ]-2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5FO    C20 H27 F1 N4 O4 S1

RESIDUE   5FP     93
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C39  C24  H23
CONECT      C39    4 C23 H391 H392 H393
CONECT      C24    4 C23 H241 H242 H243
CONECT      C21    3 C22  O21  N20
CONECT      O21    1 C21
CONECT      N20    3 C21  C19  H20
CONECT      C19    4 N20  C18  C36  H19
CONECT      C18    3 C19  O18  N17
CONECT      O18    1 C18
CONECT      C36    4 C19  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15  C33  H16
CONECT      C15    3 C16  O15  N14
CONECT      O15    1 C15
CONECT      C33    4 C16  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      N14    3 C15  C12  H14
CONECT      C9     3 C10  O9   N8
CONECT      F1     1 C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      F2     1 C13
CONECT      O9     1 C9
CONECT      C11    4 C10  O11  C12  H11
CONECT      F3     1 C13
CONECT      O11    2 C11  H1
CONECT      C12    4 N14  C11  C13  H12
CONECT      C13    4 F1   F2   F3   C12
CONECT      N8     3 C9   C7   HN8
CONECT      C7     4 N8   C6   C29  H7
CONECT      C6     3 C7   O6   N5
CONECT      O6     1 C6
CONECT      C29    4 C7  H291 H292 H293
CONECT      N5     3 C6   C4   HN5
CONECT      C1     3 O2   C2   O1
CONECT      F4     1 C25
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      F5     1 C25
CONECT      O1     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F6     1 C25
CONECT      O3     2 C3   HO3
CONECT      C4     4 N5   C3   C25  H4
CONECT      C25    4 F4   F5   F6   C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 N20
CONECT      H19    1 C19
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H17    1 N17
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H14    1 N14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 C12
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN5    1 N5
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
END   
HET    5FP             93
HETNAM     5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO
HETNAM   2 5FP XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU
HETNAM   3 5FP TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN
HETNAM   4 5FP O]-PENTANOIC ACID
FORMUL      5FP    C28 H45 F6 N5 O9

RESIDUE   5FQ     29
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  N06  H10  H11
CONECT      N06    3 C05  C07  H12
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C07  C10  N11  H13
CONECT      C10    4 C09  H14  H15  H16
CONECT      N11    3 C09  H17  H18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 N06
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N11
CONECT      H18    1 N11
END   
HET    5FQ             29
HETNAM     5FQ N-pentyl-L-alaninamide
FORMUL      5FQ    C8 H18 N2 O1

RESIDUE   5FR     75
CONECT      C26    4 C17 H126 H226 H326
CONECT      C17    3 C26  C12  N16
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 C12  C10  N15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  N8
CONECT      CL     1 C61
CONECT      C61    3 CL   C68  C62
CONECT      C68    3 C61  C67  H68
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C69  C66
CONECT      C69    4 C63  C70 H169 H269
CONECT      C70    4 C69  C71 H170 H270
CONECT      C71    3 C70  O73  N72
CONECT      O73    1 C71
CONECT      N72    3 C71 H172 H272
CONECT      C66    3 C63  C67  H66
CONECT      C67    3 C68  C66  N15
CONECT      N15    3 C11  C67  N16
CONECT      N16    2 C17  N15
CONECT      N14    2 C13  C9
CONECT      N8     3 C9   C57  HN8
CONECT      C57    3 N8   C56  C52
CONECT      C56    3 C57  C55  H56
CONECT      C55    3 C56  C50  H55
CONECT      C52    3 C57  O53  C51
CONECT      O53    2 C52  C54
CONECT      C54    4 O53 H154 H254 H354
CONECT      C51    3 C52  C50  H51
CONECT      C50    3 C55  C51  C41
CONECT      C41    3 C50  O40  N42
CONECT      O40    1 C41
CONECT      N42    3 C41  C43 HN42
CONECT      C43    4 N42  C44  C45  H43
CONECT      C44    4 C43  C49 H144 H244
CONECT      C49    4 C44  N47 H149 H249
CONECT      N47    3 C49  C48  C46
CONECT      C48    4 N47 H148 H248 H348
CONECT      C46    4 N47  C45 H146 H246
CONECT      C45    4 C43  C46 H145 H245
CONECT     H126    1 C26
CONECT     H226    1 C26
CONECT     H326    1 C26
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H68    1 C68
CONECT      H62    1 C62
CONECT     H169    1 C69
CONECT     H269    1 C69
CONECT     H170    1 C70
CONECT     H270    1 C70
CONECT     H172    1 N72
CONECT     H272    1 N72
CONECT      H66    1 C66
CONECT      HN8    1 N8
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT     H154    1 C54
CONECT     H254    1 C54
CONECT     H354    1 C54
CONECT      H51    1 C51
CONECT     HN42    1 N42
CONECT      H43    1 C43
CONECT     H144    1 C44
CONECT     H244    1 C44
CONECT     H149    1 C49
CONECT     H249    1 C49
CONECT     H148    1 C48
CONECT     H248    1 C48
CONECT     H348    1 C48
CONECT     H146    1 C46
CONECT     H246    1 C46
CONECT     H145    1 C45
CONECT     H245    1 C45
END   
HET    5FR             75
HETSYN     5FR 4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1
HETSYN   2 5FR H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-meth
HETSYN   3 5FR yl-piperi din-4-yl)-benzamide
HETNAM     5FR 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl
HETNAM   2 5FR -1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-m
HETNAM   3 5FR ethylpipe ridin-4-yl)benzamide
FORMUL      5FR    C30 H34 Cl1 N7 O3

RESIDUE   5FS     39
CONECT      O01    2 C09  H1
CONECT      C02    3 C03  C05  C01
CONECT      C03    3 C02  C04  C06
CONECT      C04    3 C03  S01  H2
CONECT      C05    3 C02  C07  C11
CONECT      C06    3 C03  C12  C16
CONECT      C07    3 C05  C08  C17
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 O01  C08  C10
CONECT      C10    3 C09  C11  H4
CONECT      C12    3 C06  C13  C18
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  O02
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C06  C15  H7
CONECT      C17    4 C07  H8   H9   H10
CONECT      C18    4 C12  H11  H12  H13
CONECT      C01    3 C02  S01  H14
CONECT      S01    4 C04  C01  O03  O04
CONECT      C11    3 C05  C10  H15
CONECT      O02    2 C14  H16
CONECT      O03    1 S01
CONECT      O04    1 S01
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C08
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C01
CONECT      H15    1 C11
CONECT      H16    1 O02
END   
HET    5FS             39
HETNAM     5FS 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophe
HETNAM   2 5FS ne-1,1-dione
FORMUL      5FS    C18 H16 O4 S1

RESIDUE   5FT     58
CONECT      C25    4 C06  H1   H2   H3
CONECT      C06    3 C25  C05  C01
CONECT      C05    3 C06  C04  H4
CONECT      C01    3 C06  O01  C02
CONECT      O01    2 C01  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C05  C03  C07
CONECT      C07    3 C04  C08  C16
CONECT      C08    3 C07  C10  C09
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C26  C13
CONECT      C26    4 C12  H9   H10  H11
CONECT      C13    3 C12  O02  C14
CONECT      O02    2 C13  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C10  C14  H14
CONECT      C09    4 C08  S02  C18  H15
CONECT      S02    3 C09  O06  C16
CONECT      O06    1 S02
CONECT      C16    4 C07  S02  C17  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C09  C17  S01  H20
CONECT      S01    4 C18  O04  O05  O03
CONECT      O04    1 S01
CONECT      O05    1 S01
CONECT      O03    2 S01  C19
CONECT      C19    3 O03  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C19  C23  H25
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C05
CONECT      H5     1 O01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C11
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 O02
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C09
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
END   
HET    5FT             58
HETNAM     5FT phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-
HETNAM   2 5FT 7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
FORMUL      5FT    C26 H24 O6 S2

RESIDUE   5FU     34
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     HO'2    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H6     1 C6
CONECT      H3     1 N3
END   
HET    5FU             34
HETNAM     5FU 5-FLUORO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5FU    C9 H12 F1 N2 O9 P1

RESIDUE   5FV     58
CONECT      C26    4 C05  H1   H2   H3
CONECT      C05    3 C26  C06  C04
CONECT      C06    3 C05  C01  H4
CONECT      C01    3 C06  O01  C02
CONECT      O01    2 C01  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C05  C03  C07
CONECT      C07    3 C04  C08  C16
CONECT      C08    3 C07  C10  C09
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  O02  C14
CONECT      O02    2 C13  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C14  C25
CONECT      C25    4 C15  H12  H13  H14
CONECT      C09    4 C08  S02  C18  H15
CONECT      S02    3 C09  O06  C16
CONECT      O06    1 S02
CONECT      C16    4 C07  S02  C17  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C09  C17  S01  H20
CONECT      S01    4 C18  O04  O05  O03
CONECT      O04    1 S01
CONECT      O05    1 S01
CONECT      O03    2 S01  C19
CONECT      C19    3 O03  C20  C24
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C19  C23  H27
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C06
CONECT      H5     1 O01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 O02
CONECT      H11    1 C14
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C09
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C24
END   
HET    5FV             58
HETNAM     5FV phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-
HETNAM   2 5FV 7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
FORMUL      5FV    C26 H24 O6 S2

RESIDUE   5FW     32
CONECT      CAI    4 CAG HAI1 HAI2 HAI3
CONECT      CAG    4 CAI  CAJ  NAD  HAG
CONECT      CAJ    4 CAG HAJ1 HAJ2 HAJ3
CONECT      NAD    3 CAG  CAF  HAD
CONECT      CAF    4 NAD  CAE HAF1 HAF2
CONECT      CAE    4 CAF  OAA  CAH  HAE
CONECT      OAA    2 CAE  HAA
CONECT      CAH    3 CAE  CAK  CAL
CONECT      CAK    3 CAH  CAM  HAK
CONECT      CAL    3 CAH  CAN  HAL
CONECT      CAN    3 CAL  CAO  HAN
CONECT      CAO    3 CAN  OAC  CAM
CONECT      OAC    2 CAO  HAC
CONECT      CAM    3 CAK  CAO  OAB
CONECT      OAB    2 CAM  HAB
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAG    1 CAG
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAD    1 NAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAE    1 CAE
CONECT      HAA    1 OAA
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAC    1 OAC
CONECT      HAB    1 OAB
END   
HET    5FW             32
HETNAM     5FW ISOPRENALINE
FORMUL      5FW    C11 H17 N1 O3

RESIDUE   5FX     19
CONECT      C1     4 O1   C2  H11C H12C
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   F   H51C H52C
CONECT      F      1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
END   
HET    5FX             19
HETNAM     5FX 5-deoxy-5-fluoro-D-xylulose
FORMUL      5FX    C5 H9 F1 O4

RESIDUE   5FY     59
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  O01  C05
CONECT      O01    2 C04  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  C18
CONECT      C09    3 C08  C10  C17
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  O02  C14
CONECT      O02    2 C13  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  H14  H15  H16
CONECT      C17    4 C09  S01  C20  H17
CONECT      S01    3 C17  O03  C18
CONECT      O03    1 S01
CONECT      C18    4 C08  S01  C19  H19
CONECT      C19    4 C18  C20  H20  H21
CONECT      C20    4 C17  C19  S02  H22
CONECT      S02    4 C20  O04  O05  O06
CONECT      O04    1 S02
CONECT      O05    1 S02
CONECT      O06    2 S02  C21
CONECT      C21    3 O06  C22  C26
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  O07  C25
CONECT      O07    2 C24  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C21  C25  H27
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 O01
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 O02
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 O07
CONECT      H26    1 C25
CONECT      H27    1 C26
END   
HET    5FY             59
HETNAM     5FY 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methy
HETNAM   2 5FY lphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-o
HETNAM   3 5FY xide
FORMUL      5FY    C26 H24 O7 S2

RESIDUE   5FZ     43
CONECT      CAW    4 OAJ  H1   H2   H3
CONECT      OAJ    2 CAW  CAH
CONECT      CAH    3 OAJ  CAI  CAG
CONECT      CAI    3 CAH  CAA  H4
CONECT      CAA    3 CAI  OAB  CAE
CONECT      OAB    2 CAA  NAC
CONECT      NAC    2 OAB  CAD
CONECT      CAD    3 NAC  CAX  CAE
CONECT      CAX    4 CAD  CAY  H5   H6
CONECT      CAY    4 CAX  H7   H8   H9
CONECT      CAE    3 CAA  CAD  CAF
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAH  CAF  NAK
CONECT      NAK    3 CAG  SAL  H11
CONECT      SAL    4 NAK  OAM  OAN  CAO
CONECT      OAM    1 SAL
CONECT      OAN    1 SAL
CONECT      CAO    3 SAL  CAP  CAT
CONECT      CAP    3 CAO  CAQ  H12
CONECT      CAQ    3 CAP  CAR  H13
CONECT      CAR    3 CAQ  OAU  CAS
CONECT      OAU    2 CAR  CAV
CONECT      CAV    4 OAU  H14  H15  H16
CONECT      CAS    3 CAR  CAT  H17
CONECT      CAT    3 CAO  CAS  H18
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAI
CONECT      H5     1 CAX
CONECT      H6     1 CAX
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAY
CONECT      H10    1 CAF
CONECT      H11    1 NAK
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAS
CONECT      H18    1 CAT
END   
HET    5FZ             43
HETNAM     5FZ ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-
HETNAM   2 5FZ benzenesulfonamide
FORMUL      5FZ    C17 H18 N2 O5 S

RESIDUE   5G0     44
CONECT      OAR    1 CAP
CONECT      CAP    3 OAR  NAO  OAQ
CONECT      NAO    3 CAP  CAS  HAO
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      OAQ    2 CAP  NAY
CONECT      NAY    2 OAQ  CAA
CONECT      CAA    3 NAY  OAL  CAB
CONECT      OAL    2 CAA  CAE
CONECT      CAE    4 OAL  CAF  CAD  HAE
CONECT      CAF    4 CAE  OAM HAF1 HAF2
CONECT      OAM    2 CAF  HAM
CONECT      CAD    4 CAE  OAK  CAC  HAD
CONECT      OAK    2 CAD  HAK
CONECT      CAC    4 CAD  CAB  OAJ  HAC
CONECT      CAB    4 CAA  CAC  NAI  HAB
CONECT      NAI    3 CAB  CAG  HAI
CONECT      CAG    3 NAI  OAN  CAH
CONECT      OAN    1 CAG
CONECT      CAH    4 CAG HAH1 HAH2 HAH3
CONECT      OAJ    2 CAC  HAJ
CONECT      HAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAX    1 CAX
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAD    1 CAD
CONECT      HAM    1 OAM
CONECT      HAK    1 OAK
CONECT      HAC    1 CAC
CONECT      HAJ    1 OAJ
CONECT      HAI    1 NAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
END   
HET    5G0             44
HETNAM     5G0 (Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bi
HETNAM   2 5G0 s(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate
FORMUL      5G0    C15 H19 N3 O7

RESIDUE   5G1     18
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C4   O    N
CONECT      N1     3 N    H2   H3
CONECT      CL     1 C3
CONECT      C3     3 C4   CL   C2
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   C    H5
CONECT      C      3 C5   C1   H6
CONECT      O      1 C6
CONECT      N      3 C6   N1   H7
CONECT      H1     1 C5
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C
CONECT      H7     1 N
END   
HET    5G1             18
HETNAM     5G1 2-chlorobenzohydrazide
FORMUL      5G1    C7 H7 Cl1 N2 O1

RESIDUE   5G2     33
CONECT      C01    3 C02  S01  H1
CONECT      C02    3 C01  C03  C05
CONECT      C03    3 C02  C04  C06
CONECT      O01    2 C09  H2
CONECT      C04    3 C03  S01  H3
CONECT      C05    3 C02  C07  C11
CONECT      C06    3 C03  C12  C16
CONECT      C07    3 C05  C08  CL1
CONECT      C08    3 C07  C09  H4
CONECT      S01    4 C01  C04  O03  O04
CONECT      O02    2 C14  H5
CONECT      C09    3 O01  C08  C10
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C05  C10  H7
CONECT      C12    3 C06  C13  CL2
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 O02  C13  C15
CONECT      O03    1 S01
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C06  C15  H10
CONECT      O04    1 S01
CONECT      CL1    1 C07
CONECT      CL2    1 C12
CONECT      H1     1 C01
CONECT      H2     1 O01
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 O02
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
END   
HET    5G2             33
HETNAM     5G2 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophe
HETNAM   2 5G2 ne-1,1-dione
FORMUL      5G2    C16 H10 Cl2 O4 S1

RESIDUE   5G3     38
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C24
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C23
CONECT      C06    3 C05  C07  N15
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  O14
CONECT      O14    2 C13  H9
CONECT      N15    2 C06  C16
CONECT      C16    3 N15  C17  C22
CONECT      C17    3 C16  CL1  C19
CONECT      CL1    1 C17
CONECT      C19    3 C17  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C16  C21  H14
CONECT      C23    3 C05  C24  H15
CONECT      C24    3 C02  C23  H16
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 O14
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
END   
HET    5G3             38
HETNAM     5G3 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]b
HETNAM   2 5G3 enzene-1,3-diol
FORMUL      5G3    C19 H14 Cl1 N1 O3

RESIDUE   5G4     41
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C24
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C23
CONECT      C06    3 C05  C07  N15
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H6
CONECT      C12    3 C10  C13  H7
CONECT      C13    3 C07  C12  O14
CONECT      O14    2 C13  H8
CONECT      N15    2 C06  C16
CONECT      C16    3 N15  C17  C22
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H9   H10  H11
CONECT      C19    3 C17  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C16  C21  H15
CONECT      C23    3 C05  C24  H16
CONECT      C24    3 C02  C23  H17
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 C12
CONECT      H8     1 O14
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
END   
HET    5G4             41
HETNAM     5G4 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}b
HETNAM   2 5G4 enzene-1,3-diol
FORMUL      5G4    C20 H17 N1 O3

RESIDUE   5G5     37
CONECT      CL1    1 C01
CONECT      C01    3 CL1  C02  C06
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  N01
CONECT      N01    2 C06  C07
CONECT      C07    3 N01  C08  C14
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  O01  C12
CONECT      O01    2 C11  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C08  C12  H9
CONECT      C14    3 C07  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  O02  C18
CONECT      O02    2 C17  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 O01
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 O02
CONECT      H13    1 C18
CONECT      H14    1 C19
END   
HET    5G5             37
HETNAM     5G5 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol
FORMUL      5G5    C19 H14 Cl1 N1 O2

RESIDUE   5G6     37
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C21
CONECT      C06    3 C05  C07  N14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      N14    2 C06  C15
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C15  C19  H15
CONECT      C21    3 C05  C22  H16
CONECT      C22    3 C02  C21  H17
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
END   
HET    5G6             37
HETNAM     5G6 4,4'-(phenylcarbonimidoyl)diphenol
FORMUL      5G6    C19 H15 N1 O2

RESIDUE   5G7     40
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C05
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C07  H3
CONECT      C05    3 C02  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  N16
CONECT      C09    3 C08  C10  C15
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12  H9
CONECT      C14    3 C12  C15  H10
CONECT      C15    3 C09  C14  H11
CONECT      N16    2 C08  C17
CONECT      C17    3 N16  C18  C23
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H13  H14  H15
CONECT      C20    3 C18  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C17  C22  H19
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 O13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    5G7             40
HETNAM     5G7 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol
FORMUL      5G7    C20 H17 N1 O2

RESIDUE   5G8     35
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C8   O1   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      CL2    1 C2
CONECT      CL4    1 C4
CONECT      O1     2 C1   C7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  N12  H12  H13
CONECT      N12    3 C11  C16  C13
CONECT      C16    3 N12  C15  H14
CONECT      C15    3 C16  N14  H15
CONECT      N14    2 C15  C13
CONECT      C13    3 N12  N14  H16
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C13
END   
HET    5G8             35
HETNAM     5G8 1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole
FORMUL      5G8    C14 H16 Cl2 N2 O1

RESIDUE   5G9     34
CONECT      N1     2 C5   C1
CONECT      N3     3 C7   H1   H2
CONECT      C4     3 C3   N    H3
CONECT      C5     3 N1   C6   C16
CONECT      C6     3 C5   C8   S
CONECT      C7     3 N3   N2   S
CONECT      C8     3 C6   C9   N2
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C16  C    H6
CONECT      CL     1 C11
CONECT      C11    3 C10  CL   C12
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C13  C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      N2     2 C7   C8
CONECT      S      2 C6   C7
CONECT      C16    3 C5   C15  H9
CONECT      C      3 C15  C1   N
CONECT      C1     3 N1   C    C2
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      N      2 C4   C
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C2
CONECT      H11    1 C3
END   
HET    5G9             34
HETSYN     5G9 GW780159X
HETNAM     5G9 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazo
HETNAM   2 5G9 l-2-amine
FORMUL      5G9    C17 H11 Cl1 N4 S1

RESIDUE   5GA     34
CONECT      N1     2 C5   C1
CONECT      N3     3 C9   H1   H2
CONECT      C4     3 C3   N    H3
CONECT      C5     3 N1   C6   C8
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C    H5
CONECT      C8     3 C5   C10  S
CONECT      C10    3 C8   C11  N2
CONECT      C13    3 CL   C12  C14
CONECT      C15    3 C14  C16  H6
CONECT      CL     1 C13
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C13  C15  F
CONECT      F      1 C14
CONECT      C16    3 C15  C11  H8
CONECT      C11    3 C10  C12  C16
CONECT      N2     2 C10  C9
CONECT      C9     3 N3   N2   S
CONECT      S      2 C8   C9
CONECT      C      3 C7   C1   N
CONECT      C1     3 N1   C    C2
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      N      2 C4   C
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C15
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C2
CONECT      H10    1 C3
END   
HET    5GA             34
HETNAM     5GA 4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1
HETNAM   2 5GA ,3-thiazol-2-amine
FORMUL      5GA    C17 H10 Cl1 F1 N4 S1

RESIDUE   5GB     37
CONECT      N1     2 C5   C1
CONECT      N3     3 C7   H1   H2
CONECT      C4     3 C3   N    H3
CONECT      C5     3 N1   C6   C17
CONECT      C6     3 C5   C8   S
CONECT      C7     3 N3   S    N2
CONECT      C8     3 C6   N2   C9
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 C15  C12  H5
CONECT      C15    3 C13  C9   H6
CONECT      C17    3 C5   C16  H7
CONECT      S      2 C6   C7
CONECT      N2     2 C7   C8
CONECT      C9     3 C8   C10  C15
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C10  C12  C14
CONECT      C14    4 C11  H9   H10  H11
CONECT      C16    3 C17  C    H12
CONECT      C      3 C16  C1   N
CONECT      C1     3 N1   C    C2
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      N      2 C4   C
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C2
CONECT      H14    1 C3
END   
HET    5GB             37
HETNAM     5GB 4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazo
HETNAM   2 5GB l-2-amine
FORMUL      5GB    C18 H14 N4 S1

RESIDUE   5GC     27
CONECT      C4     3 N2   C3   N
CONECT      C5     3 N1   C3   S1
CONECT      C6     4 S1   H1   H2   H3
CONECT      N1     3 C5   N    H4
CONECT      N2     3 C4   H5   H6
CONECT      O1     1 S
CONECT      S      4 O1   O    C1   C3
CONECT      O      1 S
CONECT      C1     4 S    C2   C    H7
CONECT      C2     4 C1   H8   H9   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      C3     3 C4   C5   S
CONECT      S1     2 C5   C6
CONECT      N      2 C4   N1
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    5GC             27
HETNAM     5GC 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3
HETNAM   2 5GC -amine
FORMUL      5GC    C7 H13 N3 O2 S2

RESIDUE   5GD     60
CONECT      C3     3 C2   C4   N1
CONECT      C5     3 O1   C4   N
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C23  O
CONECT      C8     3 C9   C7   H2
CONECT      C12    4 C13  O2   H3   H4
CONECT      C9     3 C8   C11  C10
CONECT      C11    3 C9   C18  O2
CONECT      C10    4 C9   H5   H6   H7
CONECT      C13    4 C12  N2   H8   H9
CONECT      C14    4 N2   C15  H10  H11
CONECT      C19    4 C18  H12  H13  H14
CONECT      C20    3 C18  C7   H15
CONECT      C21    3 C4   O3   C23
CONECT      C17    4 N2   C16  H16  H17
CONECT      C18    3 C11  C19  C20
CONECT      C22    4 O3   H18  H19  H20
CONECT      O1     1 C5
CONECT      C4     3 C3   C5   C21
CONECT      O3     2 C21  C22
CONECT      C23    3 C1   C21  H21
CONECT      O      2 C1   C
CONECT      C      4 O    H22  H23  H24
CONECT      N      3 C5   C6   H25
CONECT      C6     3 N    N1   C7
CONECT      N1     2 C3   C6
CONECT      C7     3 C8   C20  C6
CONECT      O2     2 C12  C11
CONECT      N2     3 C13  C14  C17
CONECT      C16    4 C17  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 N
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C15
CONECT      H30    1 C15
END   
HET    5GD             60
HETNAM     5GD 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,
HETNAM   2 5GD 7-dimethoxyquinazolin-4(3H)-one
FORMUL      5GD    C24 H29 N3 O4

RESIDUE   5GF     24
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1   H1
CONECT      F      1 C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 O6   C5   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C5     4 O5   F    C4   C6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    5GF             24
HETSYN     5GF 5-fluoro-beta-D-glucose; 5-fluoro-D-glucose; 5-fluoro-g
HETSYN   2 5GF lucose
HETNAM     5GF 5-fluoro-beta-D-glucopyranose
FORMUL      5GF    C6 H11 F1 O6

RESIDUE   5GG     38
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   NZ   H11  H12
CONECT      NZ     3 CE   CF   H13
CONECT      CH     4 CI   CF   H15  H16
CONECT      CI     4 CH   CJ   H17  H18
CONECT      CJ     4 CI   NY   H19  H20
CONECT      CF     4 NZ   CH   H21  H22
CONECT      NY     3 CJ   H23  H24
CONECT      O1     2 C    H26
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 NZ
CONECT      H15    1 CH
CONECT      H16    1 CH
CONECT      H17    1 CI
CONECT      H18    1 CI
CONECT      H19    1 CJ
CONECT      H20    1 CJ
CONECT      H21    1 CF
CONECT      H22    1 CF
CONECT      H23    1 NY
CONECT      H24    1 NY
CONECT      H26    1 O1
END   
HET    5GG             38
HETNAM     5GG Deoxyhypusine
FORMUL      5GG    C10 H23 N3 O2

RESIDUE   5GH     52
CONECT      N1     3 C13  C25  H1
CONECT      N      3 C10  H2   C1
CONECT      C10    4 N    C11  C14  H5
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C11  C13  C26  H8
CONECT      C13    3 N1   C12  O1
CONECT      O1     1 C13
CONECT      C25    4 N1   C26  H9   H10
CONECT      C26    4 C12  C25  H11  H12
CONECT      C14    3 C10  C15  H13
CONECT      C15    3 C14  H15  C16
CONECT      H1     1 N1
CONECT      H2     1 N
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C14
CONECT      H15    1 C15
CONECT      C1     3 N    C2   O2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H14  H16
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C5   C7   H18
CONECT      C7     3 C6   C8   H19
CONECT      C8     3 C7   C9   H20
CONECT      C9     3 C4   C8   H21
CONECT      O2     1 C1
CONECT      C16    3 C15  O3   O4
CONECT      O3     2 C16  C18
CONECT      C18    4 O3   C19  H22  H23
CONECT      C19    4 C18  H24  H25  H26
CONECT      O4     1 C16
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H14    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C19
END   
HET    5GH             52
HETNAM     5GH ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpr
HETNAM   2 5GH opanoyl)amino]pent-2-enoate
FORMUL      5GH    C20 H26 N2 O4

RESIDUE   5GI     57
CONECT      C1     4 C2   C3   N1   H1
CONECT      C2     4 C1   C5   H2   H3
CONECT      C3     3 C1   N4   O3
CONECT      C4     4 C16  H4   H5   H6
CONECT      C5     3 C2   C6   C7
CONECT      C6     3 C5   C8   H7
CONECT      C7     3 C5   C10  H8
CONECT      C8     3 C6   C9   H9
CONECT      C9     3 C8   C10  F1
CONECT      C10    3 C7   C9   H10
CONECT      C11    3 C12  N1   O4
CONECT      C12    3 C11  C14  N2
CONECT      C13    4 C17  N3   H11  H12
CONECT      C14    3 C12  C16  H13
CONECT      C15    3 C18  O2   H14
CONECT      C16    3 C4   C14  O1
CONECT      C17    4 C13  C22  H16  H17
CONECT      C18    4 C15  C19  N4   H18
CONECT      C19    4 C18  C20  H19  H20
CONECT      C20    4 C19  C21  C22  H21
CONECT      C21    3 C20  N3   O5
CONECT      C22    4 C17  C20  H23  H24
CONECT      F1     1 C9
CONECT      N1     3 C1   C11  H25
CONECT      N2     2 C12  O1
CONECT      N3     3 C13  C21  H26
CONECT      N4     3 C3   C18  H28
CONECT      O1     2 C16  N2
CONECT      O2     1 C15
CONECT      O3     1 C3
CONECT      O4     1 C11
CONECT      O5     1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 N1
CONECT      H26    1 N3
CONECT      H28    1 N4
END   
HET    5GI             57
HETNAM     5GI ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2
HETNAM   2 5GI ~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperid
HETNAM   3 5GI in-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxa
HETNAM   4 5GI zole-3-carboxamide
FORMUL      5GI    C22 H25 F1 N4 O5

RESIDUE   5GJ     37
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     4 C7   C8   C9   C3
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C6   C7   H5   H6
CONECT      C9     3 C6   O    N
CONECT      C10    4 C11  N    H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  O1   H13
CONECT      C14    4 C13  N    H14  H15
CONECT      O      1 C9
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C2   C    H17
CONECT      C      3 C5   C1   H18
CONECT      N      3 C9   C10  C14
CONECT      O1     2 C13  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C
CONECT      H19    1 O1
END   
HET    5GJ             37
HETNAM     5GJ [(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)meth
HETNAM   2 5GJ anone
FORMUL      5GJ    C15 H19 N1 O2

RESIDUE   5GK     58
CONECT      C01    3 N01  O01  C02
CONECT      N01    3 C01  C04  H1
CONECT      O01    1 C01
CONECT      C02    3 C01  C03  H2
CONECT      N02    3 C06  C07  C10
CONECT      C03    3 C02  C05  H4
CONECT      N03    3 C08  C09  C11
CONECT      C04    3 N01  C05  H6
CONECT      C05    3 C03  C04  C06
CONECT      C06    4 N02  C05  H7   H8
CONECT      C07    4 N02  C08  H9   H10
CONECT      C08    4 N03  C07  H11  H12
CONECT      C09    4 N03  C10  H13  H14
CONECT      C10    4 N02  C09  H15  H16
CONECT      C11    4 N03  C12  C23  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  C15  C22  H22
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H23
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19  F01  F02  F03
CONECT      C21    3 C15  C19  H26
CONECT      C22    4 C14  C23  H27  H28
CONECT      C23    4 C11  C22  H29  H30
CONECT      F01    1 C20
CONECT      F02    1 C20
CONECT      F03    1 C20
CONECT      H1     1 N01
CONECT      H2     1 C02
CONECT      H4     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
END   
HET    5GK             58
HETNAM     5GK 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}pipe
HETNAM   2 5GK razin-1-yl)methyl]pyridin-2(1H)-one
FORMUL      5GK    C23 H28 F3 N3 O1

RESIDUE   5GL     37
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   N1   S
CONECT      C6     3 N1   O    N
CONECT      N1     2 C5   C6
CONECT      C10    4 C4   C11  H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C3   H6   H7
CONECT      O      1 C6
CONECT      N      3 C6   C2   C3
CONECT      C2     4 N    C1   H8   H9
CONECT      C1     4 C2   C    H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      S      2 C5   C7
CONECT      C3     3 C4   C12  N
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      C7     4 S    C8   C9   H1
CONECT      C8     4 C7   H15  H16  H17
CONECT      C9     4 C7   H18  H19  H20
CONECT      H1     1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C9
END   
HET    5GL             37
HETNAM     5GL 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclop
HETNAM   2 5GL enta[d]pyrimidin-2-one
FORMUL      5GL    C13 H20 N2 O1 S1

RESIDUE   5GM     28
CONECT      N      3 CA   HAX  H2
CONECT      CA     4 N    CB   CB2  C
CONECT      CB     4 CA   CC   HBA  HE6
CONECT      CC     4 CB   CD2  CD   HBD
CONECT      CD2    4 CC   HE8  HE9  HBE
CONECT      CD     4 CC   CE   HE7  HBB
CONECT      CE     4 CD   HBC  H1   H3
CONECT      CB2    4 CA   HBF  HFA  HFB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HAX    1 N
CONECT      HBA    1 CB
CONECT      HE6    1 CB
CONECT      HBD    1 CC
CONECT      HE8    1 CD2
CONECT      HE9    1 CD2
CONECT      HBE    1 CD2
CONECT      HE7    1 CD
CONECT      HBB    1 CD
CONECT      HBC    1 CE
CONECT      HBF    1 CB2
CONECT      HFA    1 CB2
CONECT      HFB    1 CB2
CONECT      H2     1 N
CONECT      H1     1 CE
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H3     1 CE
END   
HET    5GM             28
HETNAM     5GM (4S)-2,4-dimethyl-L-norleucine
FORMUL      5GM    C8 H17 N1 O2

RESIDUE   5GN     49
CONECT      C11    3 C10  C12  H1
CONECT      C6     3 C7   C5   H2
CONECT      C8     3 C7   C9   H3
CONECT      C3     3 C4   C2   S
CONECT      N2     2 C16  C17
CONECT      C10    3 C11  C9   C5
CONECT      C4     4 C3   C5   H4   H5
CONECT      C1     3 N1   S    N
CONECT      C7     3 C6   C8   H6
CONECT      N3     2 C16  C20
CONECT      C9     3 C8   C10  C14
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   H7
CONECT      C5     3 C6   C10  C4
CONECT      BR     1 C12
CONECT      C12    3 C11  BR   C13
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      S      2 C3   C1
CONECT      N      3 C1   C    H10
CONECT      C      3 N    O    C15
CONECT      O      1 C
CONECT      C15    4 C    S1   H11  H12
CONECT      S1     2 C15  C16
CONECT      C16    3 N2   N3   S1
CONECT      C20    3 N3   C21  C19
CONECT      C21    4 C20  H13  H14  H15
CONECT      C19    3 C20  C17  H16
CONECT      C17    3 N2   C19  C18
CONECT      C18    4 C17  H17  H18  H19
CONECT      H1     1 C11
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C2
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 N
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
END   
HET    5GN             49
HETNAM     5GN N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}
HETNAM   2 5GN -2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
FORMUL      5GN    C22 H19 Br1 N4 O1 S2

RESIDUE   5GO     49
CONECT      C2'    4 C3'  C1'  O2'  H12
CONECT      C3'    4 C2'  C4'  O3'  H13
CONECT      C4'    4 C3'  C5'  O1   H14
CONECT      C5'    4 C4'  C6'  O5'  H15
CONECT      C6'    4 C5'  O6'  H16  H17
CONECT      C1'    4 C2'  O1'  O5'  H11
CONECT      O1'    2 C1'  H18
CONECT      O2'    2 C2'  H19
CONECT      O3'    2 C3'  H20
CONECT      O1     2 C4'  C1
CONECT      O5'    2 C5'  C1'
CONECT      O6'    2 C6'  H21
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O2     2 C2   H8
CONECT      O3     2 C3   S
CONECT      O4     2 C4   H9
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H10
CONECT      S      4 O3   OS1  OS2  OS3
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      OS3    2 S    H22
CONECT      H12    1 C2'
CONECT      H13    1 C3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C6'
CONECT      H17    1 C6'
CONECT      H11    1 C1'
CONECT      H18    1 O1'
CONECT      H19    1 O2'
CONECT      H20    1 O3'
CONECT      H21    1 O6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O2
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H22    1 OS3
END   
HET    5GO             49
HETNAM     5GO 4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyr
HETNAM   2 5GO anose
FORMUL      5GO    C12 H22 O14 S1

RESIDUE   5GP     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    5GP             38
HETNAM     5GP GUANOSINE-5'-MONOPHOSPHATE
FORMUL      5GP    C10 H14 N5 O8 P1

RESIDUE   5GQ     24
CONECT      C4     4 O    C3   H1   C5
CONECT      C6     3 N1   C7   N
CONECT      N1     2 C6   C5
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C1   H6
CONECT      O      2 C4   H7
CONECT      C3     4 C4   N    H8   H9
CONECT      N      3 C6   C3   C2
CONECT      C2     3 N    C1   H10
CONECT      C1     3 C8   C2   C
CONECT      C      4 C1   H11  H12  H13
CONECT      H1     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 O
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      C5     4 C4   N1   H2   H3
CONECT      H2     1 C5
CONECT      H3     1 C5
END   
HET    5GQ             24
HETNAM     5GQ 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
FORMUL      5GQ    C9 H12 N2 O1

RESIDUE   5GR     66
CONECT      C1     4 C    S    H1   H2
CONECT      C2     3 S    N1   N
CONECT      C6     3 N1   C7   C5
CONECT      C9     3 C10  N3   H3
CONECT      C12    3 C27  C11  C13
CONECT      C15    3 C16  C14  H4
CONECT      C18    3 C17  N6   C19
CONECT      C21    3 C20  C26  C22
CONECT      C27    3 C12  C16  H5
CONECT      O      1 C
CONECT      C      3 C1   O    N2
CONECT      S      2 C1   C2
CONECT      N1     2 C2   C6
CONECT      C7     4 C6   H6   H7   H8
CONECT      C5     3 C6   C3   H9
CONECT      C3     3 C5   C4   N
CONECT      C4     4 C3   H10  H11  H12
CONECT      N      2 C2   C3
CONECT      N2     3 C    C8   H13
CONECT      C8     3 N2   S1   N3
CONECT      S1     2 C8   C10
CONECT      C10    3 C9   S1   C11
CONECT      N3     2 C9   C8
CONECT      C11    4 C12  C10  H14  H15
CONECT      C16    3 C15  C27  O1
CONECT      C14    3 C15  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      O1     2 C16  C17
CONECT      C17    4 C18  O1   H18  H19
CONECT      N6     2 C18  N5
CONECT      N5     2 N6   N4
CONECT      N4     3 N5   C19  C20
CONECT      C19    3 C18  N4   H20
CONECT      C20    4 C21  N4   H21  H22
CONECT      C26    3 C21  C25  H23
CONECT      C25    3 C26  C24  H24
CONECT      C24    3 C25  C23  H25
CONECT      C23    3 C24  C22  H26
CONECT      C22    3 C21  C23  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C9
CONECT      H4     1 C15
CONECT      H5     1 C27
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N2
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C26
CONECT      H24    1 C25
CONECT      H25    1 C24
CONECT      H26    1 C23
CONECT      H27    1 C22
END   
HET    5GR             66
HETNAM     5GR N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl
HETNAM   2 5GR }-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulf
HETNAM   3 5GR anyl]acetamide
FORMUL      5GR    C28 H27 N7 O2 S2

RESIDUE   5GS     42
CONECT      C2     3 N3   N1   O2
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H2
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 C5   N1   H3
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      O2B    2 PB   H4
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H5
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H8
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H9   H10
CONECT      C4'    4 C5'  C3'  O4'  H11
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C3'  C2M  O2'  C1'
CONECT      C2M    4 C2'  H14  H15  H16
CONECT      O2'    2 C2'  H17
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H18
CONECT      H1     1 C5
CONECT      H2     1 N3
CONECT      H3     1 C6
xxCONECT      H4     1 O2B
xxCONECT      H5     1 O3B
xxCONECT      H8     1 O2A
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 C4'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2M
CONECT      H15    1 C2M
CONECT      H16    1 C2M
CONECT      H17    1 O2'
CONECT      H18    1 C1'
END   
HET    5GS             42
HETNAM     5GS 2'-C-methyluridine 5'-(trihydrogen diphosphate)
FORMUL      5GS    C10 H16 N2 O12 P2

RESIDUE   5GT     22
CONECT      FAB    1 CAO
CONECT      CAO    4 FAB  FAC  FAD  CAL
CONECT      FAC    1 CAO
CONECT      FAD    1 CAO
CONECT      CAL    3 CAO  CAG  CAE
CONECT      CAG    3 CAL  CAN  H1
CONECT      CAN    3 CAG  NAJ  CAM
CONECT      NAJ    3 CAN  C    H2
CONECT      C      3 NAJ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H3   H4
CONECT      N      3 CA   CAM  H5
CONECT      CAM    3 CAN  N    CAF
CONECT      CAF    3 CAM  CAE  H6
CONECT      CAE    3 CAL  CAF  H7
CONECT      H1     1 CAG
CONECT      H2     1 NAJ
CONECT      H3     1 CA
CONECT      H4     1 CA
CONECT      H5     1 N
CONECT      H6     1 CAF
CONECT      H7     1 CAE
END   
HET    5GT             22
HETNAM     5GT 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one
FORMUL      5GT    C9 H7 F3 N2 O1

RESIDUE   5GU     19
CONECT      O      1 C
CONECT      C      3 O    CA   NAH
CONECT      CA     4 C    N    H1   H2
CONECT      N      3 CA   CAK  H3
CONECT      CAK    3 N    CAD  CAL
CONECT      CAD    3 CAK  CAC  H4
CONECT      CAC    3 CAD  CAJ  H5
CONECT      CAJ    3 CAC  BR   CAE
CONECT      BR     1 CAJ
CONECT      CAE    3 CAJ  CAL  H6
CONECT      CAL    3 CAK  CAE  NAH
CONECT      NAH    3 C    CAL  H7
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 NAH
END   
HET    5GU             19
HETNAM     5GU 7-bromo-3,4-dihydroquinoxalin-2(1H)-one
FORMUL      5GU    C8 H7 Br1 N2 O1

RESIDUE   5GV     28
CONECT      O      1 C
CONECT      C      3 O    NAI  CA
CONECT      NAI    3 C    CAO  H1
CONECT      CAO    3 NAI  CAG  CAN
CONECT      CAG    3 CAO  CAM  H2
CONECT      CAM    3 CAG  CAK  CAE
CONECT      CAK    3 CAM  OAD  OAB
CONECT      OAD    2 CAK  H3
CONECT      OAB    1 CAK
CONECT      CAE    3 CAM  CAF  H4
CONECT      CAF    3 CAE  CAN  H5
CONECT      CAN    3 CAO  CAF  N
CONECT      N      3 CAN  CA   H6
CONECT      CA     4 C    N    CB   H7
CONECT      CB     4 CA   CAA  H8   H9
CONECT      CAA    4 CB   H10  H11  H12
CONECT      H1     1 NAI
CONECT      H2     1 CAG
CONECT      H3     1 OAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 N
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
END   
HET    5GV             28
HETNAM     5GV (2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carb
HETNAM   2 5GV oxylic acid
FORMUL      5GV    C11 H12 N2 O3

RESIDUE   5GW     49
CONECT      CAM    3 CAK  CAU  H1
CONECT      CAK    3 CAM  CAJ  H2
CONECT      CAJ    3 CAK  CAL  H3
CONECT      CAL    3 CAJ  CAN  H4
CONECT      CAN    3 CAL  CAU  H5
CONECT      CAU    3 CAM  CAN  CAV
CONECT      CAV    3 CAU  CAO  CAW
CONECT      CAO    3 CAV  NBC  H6
CONECT      CAW    3 CAV  OAA  NAQ
CONECT      OAA    1 CAW
CONECT      NAQ    3 CAW  CAX  H7
CONECT      CAX    3 NAQ  OAB  NBC
CONECT      OAB    1 CAX
CONECT      NBC    3 CAO  CAX  C1'
CONECT      C1'    4 NBC  O4'  C2'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  PBE
CONECT      PBE    4 O5'  OAI  OAD  OAT
CONECT      OAI    2 PBE  H16
CONECT      OAD    1 PBE
CONECT      OAT    2 PBE  PBD
CONECT      PBD    4 OAT  OAG  OAH  OAC
CONECT      OAG    2 PBD  H17
CONECT      OAH    1 PBD
CONECT      OAC    2 PBD  H18
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 NAQ
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 OAI
xxCONECT      H17    1 OAG
xxCONECT      H18    1 OAC
END   
HET    5GW             49
HETNAM     5GW 5-phenyluridine 5'-(trihydrogen diphosphate)
FORMUL      5GW    C15 H18 N2 O12 P2

RESIDUE   5GX     47
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C29
CONECT      C03    3 C02  C04  C16
CONECT      C04    3 C03  C05  C15
CONECT      C05    3 C04  N06  H05
CONECT      N06    3 C05  C07  N14
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  H13
CONECT      N14    2 N06  C15
CONECT      C15    3 C04  N14  H15
CONECT      C16    3 C03  N17  C27
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  N26
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  N21  H20
CONECT      N21    3 C20  C22  N23
CONECT      C22    4 N21 H221 H222 H223
CONECT      N23    2 N21  C24
CONECT      C24    3 C19  N23  C25
CONECT      C25    4 C24 H251 H252 H253
CONECT      N26    3 C18  C27  H26
CONECT      C27    3 C16  N26  N28
CONECT      N28    2 C27  C29
CONECT      C29    3 C02  N28  H29
CONECT      H29    1 C29
CONECT      H05    1 C05
CONECT      H15    1 C15
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H09    1 C09
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H26    1 N26
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    5GX             47
HETNAM     5GX 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1
HETNAM   2 5GX H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine
FORMUL      5GX    C21 H18 Cl1 N7

RESIDUE   5GY     52
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N30
CONECT      C03    3 C02  C04  C26
CONECT      C04    4 C03  N05  H3   H4
CONECT      N05    3 C04  C06  C24
CONECT      C06    3 N05  C07  S11
CONECT      C07    4 C06  O08  C09  H5
CONECT      O08    2 C07  H6
CONECT      C09    4 C07  F10  H7   H8
CONECT      F10    1 C09
CONECT      S11    2 C06  C12
CONECT      C12    3 S11  C13  C24
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  O15  H11  H12
CONECT      O15    2 C14  P16
CONECT      P16    4 O15  O17  O22  O23
CONECT      O17    2 P16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    1 P18
CONECT      O20    2 P18  H13
CONECT      O21    2 P18  H14
CONECT      O22    2 P16  H15
CONECT      O23    1 P16
CONECT      C24    3 N05  C12  C25
CONECT      C25    4 C24  H16  H17  H18
CONECT      C26    3 C03  N27  H19
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  N30
CONECT      C29    4 C28  H20  H21  H22
CONECT      N30    2 C02  C28
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 O08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
xxCONECT      H13    1 O20
xxCONECT      H14    1 O21
xxCONECT      H15    1 O22
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    5GY             52
HETNAM     5GY 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fl
HETNAM   2 5GY uoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)ph
HETNAM   3 5GY osphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
FORMUL      5GY    C14 H22 F1 N4 O8 P2 S1 1+

RESIDUE   5GZ     50
CONECT      CL     1 C18
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N20  O28
CONECT      C03    3 S02  C04  C06
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C08  H05
CONECT      C06    3 C03  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C05  C07  O09
CONECT      O09    2 C08  C10
CONECT      C10    3 O09  C11  C18
CONECT      C11    3 C10  N12  C15
CONECT      N12    3 C11  O13  O14
CONECT      O13    1 N12
CONECT      O14    1 N12
CONECT      C15    3 C11  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL   C10  C17
CONECT      N20    3 S02  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 N23  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O28    1 S02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    5GZ             50
HETNAM     5GZ 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]be
HETNAM   2 5GZ nzenesulfonamide
FORMUL      5GZ    C18 H22 Cl1 N3 O5 S1

RESIDUE    5H     38
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14  H11  H12
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C8   C3   H6
CONECT      C8     3 C5   C6   BR1
CONECT      BR1    1 C8
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      C3     3 C2   C6   H3
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H3     1 C3
END   
HET    5H              38
HETNAM     5H  5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO
HETNAM   2 5H  -2-THIONOTHIAZOLIDINE
FORMUL      5H     C16 H13 Br1 N2 O3 S3

RESIDUE   5H0     55
CONECT      C10    3 C09  N06  O03
CONECT      C13    3 C08  C18  C19
CONECT      C15    4 C11  N07  H1   H2
CONECT      C17    3 C21  C14  H3
CONECT      C20    3 C21  C16  H4
CONECT      C21    3 C17  C20  H5
CONECT      C22    3 C26  C18  H6
CONECT      C24    4 N07  H7   H8   H9
CONECT      C26    3 C22  C23  O04
CONECT      C28    4 C27  H10  H11  H12
CONECT      C08    4 C13  C09  S01  H13
CONECT      C09    4 C10  C08  O02  H14
CONECT      C11    4 C15  N06  H15  H16
CONECT      C12    3 C14  C16  N06
CONECT      C14    3 C17  C12  S01
CONECT      C16    3 C20  C12  H17
CONECT      C18    3 C13  C22  H18
CONECT      C19    3 C13  C23  H19
CONECT      C23    3 C26  C19  H20
CONECT      C25    4 N07  H21  H22  H23
CONECT      C27    3 C28  O02  O05
CONECT      C29    4 O04  H24  H25  H26
CONECT      N06    3 C10  C11  C12
CONECT      N07    3 C15  C24  C25
CONECT      O02    2 C09  C27
CONECT      O03    1 C10
CONECT      O04    2 C26  C29
CONECT      O05    1 C27
CONECT      S01    2 C08  C14
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    5H0             55
HETNAM     5H0 (2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-
HETNAM   2 5H0 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetat
HETNAM   3 5H0 e
FORMUL      5H0    C22 H26 N2 O4 S1

RESIDUE   5H1     17
CONECT      O10    2 C5  HO10
CONECT      C5     3 O10  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C9
CONECT      N1     3 C8   C2   HN1
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   C3
CONECT      C3     3 C9   C2   H3
CONECT      C2     3 N1   C3   H2
CONECT     HO10    1 O10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
END   
HET    5H1             17
HETSYN     5H1 5-hydroxyindole
HETNAM     5H1 1H-indol-5-ol
FORMUL      5H1    C8 H7 N1 O1

RESIDUE   5H2     48
CONECT      C7     3 C6   C8   H1
CONECT      C9     3 C10  C8   C15
CONECT      C10    3 C9   O11  C31
CONECT      O4     1 C3
CONECT      N5     3 C6   C3   H2
CONECT      C6     3 C7   N5   C31
CONECT      C1     4 O2   H3   H4   H5
CONECT      O2     2 C1   C3
CONECT      C3     3 O4   N5   O2
CONECT      C8     3 C7   C9   H6
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C9   C14  S16
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C19
CONECT      C18    3 C14  C17  H11
CONECT      C19    3 C17  N20  N23
CONECT      N20    2 C19  N21
CONECT      N21    2 N20  C22
CONECT      C22    3 N21  N23  H12
CONECT      N23    3 C19  C22  C24
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C27  C29  H16
CONECT      C29    3 C24  C28  CL
CONECT      CL     1 C29
CONECT      C31    3 C10  C6   H17
CONECT      H1     1 C7
CONECT      H2     1 N5
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C31
END   
HET    5H2             48
HETNAM     5H2 methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,
HETNAM   2 5H2 5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
FORMUL      5H2    C22 H17 Cl1 N4 O3 S1

RESIDUE   5H3     45
CONECT      F23    1 C23
CONECT      C23    3 F23  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  H2
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C22  C26  C20
CONECT      C26    3 C25  C21  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C19    4 C20  N18  H7   H8
CONECT      N18    3 C19  C17  H9
CONECT      C17    4 N18  C15  H11  H12
CONECT      C15    3 C17  C14  C16
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  N07
CONECT      N07    3 C11  C06  H17
CONECT      C06    3 N07  N08  C05
CONECT      N08    2 C06  H18
CONECT      C05    3 C06  S01  C04
CONECT      S01    2 C05  C02
CONECT      C02    3 S01  C03  H19
CONECT      C03    3 C02  C04  H20
CONECT      C04    3 C05  C03  H21
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 N18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C16
CONECT      H17    1 N07
CONECT      H18    1 N08
CONECT      H19    1 C02
CONECT      H20    1 C03
CONECT      H21    1 C04
END   
HET    5H3             45
HETNAM     5H3 N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thi
HETNAM   2 5H3 ophene-2-carboximidamide
FORMUL      5H3    C20 H20 F1 N3 S1

RESIDUE   5H4     51
CONECT      F33    1 C33
CONECT      C33    3 F33  C34  C32
CONECT      C34    3 C33  C35  H1
CONECT      C35    3 C34  C36  H2
CONECT      C36    3 C35  C31  H3
CONECT      C32    3 C33  C31  H4
CONECT      C31    3 C36  C32  C22
CONECT      C22    4 C31  C21  H5   H6
CONECT      C21    4 C22  N18  H7   H8
CONECT      N18    3 C21  C19  C17
CONECT      C19    4 N18  C20  H10  H11
CONECT      C20    4 C19  H12  H13  H14
CONECT      C17    4 N18  C15  H15  H16
CONECT      C15    3 C17  C14  C16
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  C11  H19
CONECT      C11    3 C12  C16  N07
CONECT      C16    3 C15  C11  H20
CONECT      N07    3 C11  C06  H21
CONECT      C06    3 N07  N08  C05
CONECT      N08    2 C06  H22
CONECT      C05    3 C06  S01  C04
CONECT      S01    2 C05  C02
CONECT      C02    3 S01  C03  H23
CONECT      C03    3 C02  C04  H24
CONECT      C04    3 C05  C03  H25
CONECT      H1     1 C34
CONECT      H2     1 C35
CONECT      H3     1 C36
CONECT      H4     1 C32
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 N07
CONECT      H22    1 N08
CONECT      H23    1 C02
CONECT      H24    1 C03
CONECT      H25    1 C04
END   
HET    5H4             51
HETNAM     5H4 N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)pheny
HETNAM   2 5H4 l]thiophene-2-carboximidamide
FORMUL      5H4    C22 H24 F1 N3 S1

RESIDUE   5H5     50
CONECT      C2     3 C4   N1   O3
CONECT      C4     4 C2   C6   O7   H1
CONECT      C6     4 C4   H2   H3   H4
CONECT      C8     3 C21  O7   C9
CONECT      C12    4 O11  C13  H5   H6
CONECT      C15    3 C16  N14  H7
CONECT      C16    3 C15  N17  C22
CONECT      C18    3 C19  N14  N17
CONECT      C19    3 C18  C10  C20
CONECT      C21    3 C8   C20  H8
CONECT      C24    3 N23  N25  H9
CONECT      C27    4 N26  C28  C29  H10
CONECT      N1     3 C2   H11  H12
CONECT      O3     1 C2
CONECT      O7     2 C4   C8
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C19  C9   O11
CONECT      O11    2 C12  C10
CONECT      C13    4 C12  N14  H14  H15
CONECT      N14    3 C15  C18  C13
CONECT      N17    2 C16  C18
CONECT      C20    3 C19  C21  H16
CONECT      C22    3 C16  N23  N26
CONECT      N23    2 C24  C22
CONECT      N25    2 C24  N26
CONECT      N26    3 C27  C22  N25
CONECT      C28    4 C27  H17  H18  H19
CONECT      C29    4 C27  H20  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 C9
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C20
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    5H5             50
HETSYN     5H5 GDC-0326
HETNAM     5H5 (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-
HETNAM   2 5H5 dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propana
HETNAM   3 5H5 mide
FORMUL      5H5    C19 H22 N6 O3

RESIDUE   5H6     18
CONECT      C10    3 C09  C11  H1
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  O07  C09
CONECT      O07    2 C06  N08
CONECT      N08    2 C04  O07
CONECT      C09    3 C10  C06  S14
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  CL   S14
CONECT      CL     1 C12
CONECT      S14    2 C09  C12
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C05
CONECT      H4     1 C11
END   
HET    5H6             18
HETNAM     5H6 5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
FORMUL      5H6    C8 H4 Cl1 N1 O3 S1

RESIDUE   5H7     55
CONECT      C1     4 C2   C6   C    H
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     4 C2   C4   N    H1
CONECT      C11    3 N2   C10  C7
CONECT      C12    3 C13  O    N2
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  C17  F
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  F1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  F2
CONECT      F2     1 C23
CONECT      F1     1 C19
CONECT      F      1 C16
CONECT      N3     2 C13  C17
CONECT      O      1 C12
CONECT      N2     3 C11  C12  H17
CONECT      C10    3 C11  N1   H16
CONECT      N1     2 C10  C9
CONECT      C9     3 N1   C8   H15
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 C11  C8   C5
CONECT      C5     4 C7   C4   C6   H2
CONECT      C4     4 C3   C5   H11  H10
CONECT      N      3 C3   H8   H9
CONECT      C6     4 C1   C5   H12  H13
CONECT      C      4 C1   H5   H4   H3
CONECT      H      1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H1     1 C3
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H17    1 N2
CONECT      H16    1 C10
CONECT      H15    1 C9
CONECT      H14    1 C8
CONECT      H2     1 C5
CONECT      H11    1 C4
CONECT      H10    1 C4
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H5     1 C
CONECT      H4     1 C
CONECT      H3     1 C
END   
HET    5H7             55
HETNAM     5H7 N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-y
HETNAM   2 5H7 l}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamid
HETNAM   3 5H7 e
FORMUL      5H7    C24 H23 F3 N4 O1

RESIDUE   5H8     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C4   O8   H4   H5
CONECT      C9     3 O17  O8   N10
CONECT      C11    4 P12  N10  H6   H7
CONECT      C14    4 C15  C20  N13  H8
CONECT      C15    3 C14  O24  N16
CONECT      O17    1 C9
CONECT      C20    4 C14  C21  H9   H10
CONECT      C21    4 C20  C22  C23  H11
CONECT      C22    4 C21  H12  H13  H14
CONECT      C27    4 C26  H15  H16  H17
CONECT      C30    3 C25  O32  O31
CONECT      C4     3 C3   C7   C5
CONECT      P12    4 C11  O19  O18  N13
CONECT      O19    2 P12  H18
CONECT      O18    1 P12
CONECT      N13    3 C14  P12  H19
CONECT      C23    4 C21  H20  H21  H22
CONECT      O24    1 C15
CONECT      N16    3 C15  C25  H23
CONECT      C25    4 C30  N16  C26  H24
CONECT      O32    1 C30
CONECT      O31    2 C30  H25
CONECT      C26    4 C27  C25  C29  C28
CONECT      C29    4 C26  H26  H27  H28
CONECT      C28    4 C26  H29  H30  H31
CONECT      C5     3 C4   C6   H32
CONECT      C6     3 C1   C5   H33
CONECT      O8     2 C7   C9
CONECT      N10    3 C9   C11  H34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
xxCONECT      H18    1 O19
CONECT      H19    1 N13
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 N16
CONECT      H24    1 C25
CONECT      H25    1 O31
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 N10
END   
HET    5H8             66
HETSYN     5H8 (6S,9S)-1-(benzyloxy)-9-(tert-butyl)-6-isobutyl-4-oxido
HETSYN   2 5H8 -1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate
HETNAM     5H8 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 5H8 sphoryl]-L-leucyl-3-methyl-L-valine
FORMUL      5H8    C21 H34 N3 O7 P1

RESIDUE   5H9     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C4   O8   H4   H5
CONECT      C9     3 O17  O8   N10
CONECT      C11    4 N10  P12  H6   H7
CONECT      C14    4 C15  C20  N13  H8
CONECT      C15    3 C14  O24  N16
CONECT      O17    1 C9
CONECT      C20    4 C14  C21  H9   H10
CONECT      C21    4 C20  C22  C23  H11
CONECT      C22    4 C21  H12  H13  H14
CONECT      C27    4 C30  C26  C29  C28
CONECT      C30    4 C27  H15  H16  H17
CONECT      C31    3 C25  O33  O32
CONECT      C4     3 C3   C7   C5
CONECT      O8     2 C7   C9
CONECT      N10    3 C9   C11  H18
CONECT      P12    4 C11  O19  O18  N13
CONECT      O19    1 P12
CONECT      O18    2 P12  H19
CONECT      N13    3 C14  P12  H20
CONECT      C23    4 C21  H21  H22  H23
CONECT      O24    1 C15
CONECT      N16    3 C15  C25  H24
CONECT      C25    4 C31  N16  C26  H25
CONECT      O33    1 C31
CONECT      O32    2 C31  H26
CONECT      C26    4 C27  C25  H27  H28
CONECT      C29    4 C27  H29  H30  H31
CONECT      C28    4 C27  H32  H33  H34
CONECT      C5     3 C4   C6   H35
CONECT      C6     3 C1   C5   H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 N10
xxCONECT      H19    1 O18
CONECT      H20    1 N13
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 N16
CONECT      H25    1 C25
CONECT      H26    1 O32
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C5
CONECT      H36    1 C6
END   
HET    5H9             69
HETSYN     5H9 (6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,
HETSYN   2 5H9 4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate
HETNAM     5H9 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 5H9 sphoryl]-L-leucyl-4-methyl-L-leucine
FORMUL      5H9    C22 H36 N3 O7 P1

RESIDUE   5HA     79
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C1   C2  H31A H32A
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C5   N2   C8   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O2   C9
CONECT      O2     1 C7
CONECT      O3     2 C5   HO3
CONECT      C8     4 C6   C29  H81  H82
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  O4   N4
CONECT      N3     3 C13  C16  S1
CONECT      O4     1 C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      S1     4 N3   C23  O5   O6
CONECT      C23    4 S1  H231 H232 H233
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C24  C28
CONECT      N4     3 C15  C17  HN4
CONECT      C17    4 N4   C18  C30  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    5HA             79
HETNAM     5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY
HETNAM   2 5HA L]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETH
HETNAM   3 5HA YL]ISOPHTHALAMIDE
FORMUL      5HA    C31 H38 N4 O5 S1

RESIDUE   5HB     57
CONECT      C10    4 C09  N11  H1   H2
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  H4
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C25  C27  C31
CONECT      C28    3 C27  C29  H6
CONECT      C04    4 N05  H7   H8   H9
CONECT      N05    3 C04  C06  S20
CONECT      C06    4 N05  C07  H10  H11
CONECT      C07    4 C06  C08  C19  H12
CONECT      C08    4 C07  C09  H13  H14
CONECT      C09    4 C10  C08  H15  H16
CONECT      N11    3 C10  C12  C19
CONECT      C12    4 C13  N11  H18  H19
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C17  H21
CONECT      C18    3 C13  C17  H22
CONECT      C19    4 C07  N11  H23  H24
CONECT      S20    4 N05  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C24  S20  C32
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C28  H26
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C26  C30  C32
CONECT      C32    3 C23  C31  H29
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C32
END   
HET    5HB             57
HETNAM     5HB N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphtha
HETNAM   2 5HB lene-2-sulfonamide
FORMUL      5HB    C24 H28 N2 O2 S1

RESIDUE   5HC     38
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   O5  H5M2 H5M1
CONECT      O5     2 C5M  HO5
CONECT      C6     3 N1   C5   H6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4     1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      HO5    1 O5
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    5HC             38
HETNAM     5HC 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosp
HETNAM   2 5HC hate)
FORMUL      5HC    C10 H16 N3 O8 P1

RESIDUE   5HD     38
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O14    2 C13 HO14
CONECT      C13    4 O14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C6   H10 H10A
CONECT      C6     4 C10  C7   C5   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O9   H8   H8A
CONECT      O9     2 C8   HO9
CONECT      C5     4 C1   C6   H5   H5A
CONECT      O4     2 C3   HO4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HO14    1 O14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO9    1 O9
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO4    1 O4
END   
HET    5HD             38
HETNAM     5HD 5-(2-hydroxyethyl)nonane-1,9-diol
FORMUL      5HD    C11 H24 O3

RESIDUE   5HE     53
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C19  O3   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H23
CONECT      O24    1 C22
CONECT      O3     2 C18  HA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 O23
END   
HET    5HE             53
HETNAM     5HE (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pent
HETNAM   2 5HE aenoic acid
FORMUL      5HE    C20 H30 O3

RESIDUE   5HF     64
CONECT      C10    4 C09  N11  H1   H2
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  H4
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C25  C27  C31
CONECT      C28    3 C27  C29  H6
CONECT      C01    4 O02  H7   H8   H9
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  H10  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      N05    3 C04  C06  S20
CONECT      C06    4 N05  C07  H14  H15
CONECT      C07    4 C06  C08  C19  H16
CONECT      C08    4 C07  C09  H17  H18
CONECT      C09    4 C10  C08  H19  H20
CONECT      N11    3 C10  C12  C19
CONECT      C12    4 C13  N11  H22  H23
CONECT      C14    3 C13  C15  H24
CONECT      C16    3 C15  C17  H25
CONECT      C18    3 C13  C17  H26
CONECT      C19    4 C07  N11  H27  H28
CONECT      S20    4 N05  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C24  S20  C32
CONECT      C25    3 C24  C26  H29
CONECT      C27    3 C26  C28  H30
CONECT      C29    3 C28  C30  H31
CONECT      C30    3 C29  C31  H32
CONECT      C31    3 C26  C30  C32
CONECT      C32    3 C23  C31  H33
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C25
CONECT      H30    1 C27
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C32
END   
HET    5HF             64
HETNAM     5HF N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyeth
HETNAM   2 5HF yl)naphthalene-2-sulfonamide
FORMUL      5HF    C26 H32 N2 O3 S1

RESIDUE   5HG     30
CONECT      O36    1 P30
CONECT      P30    4 O36  O32  O34  C28
CONECT      O32    2 P30 HO32
CONECT      O34    2 P30 HO34
CONECT      C28    4 P30  O26 H281 H282
CONECT      O26    2 C28  C24
CONECT      C24    4 O26  C22 H241 H242
CONECT      C22    4 C24  N17 H221 H222
CONECT      N17    3 C22  C15  C3
CONECT      C15    3 N17  N13  H15
CONECT      N13    2 C15  C2
CONECT      C2     3 N13  C3   C1
CONECT      C3     3 N17  C2   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   N20
CONECT      N20    3 C1  H201 H202
xxCONECT     HO32    1 O32
xxCONECT     HO34    1 O34
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    5HG             30
HETNAM     5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACI
HETNAM   2 5HG D
FORMUL      5HG    C8 H12 N5 O4 P1

RESIDUE   5HH     54
CONECT      C2     3 C3   C6   H1
CONECT      C3     3 C2   C7   H2
CONECT      C4     3 C9   C1   H3
CONECT      C5     3 C10  C1   H4
CONECT      C6     3 C2   C13  H5
CONECT      C7     3 C3   C14  H6
CONECT      C10    3 C5   C15  H7
CONECT      C11    3 C16  C8   H8
CONECT      C12    3 C14  C16  H9
CONECT      C14    3 C7   C12  C13
CONECT      C16    3 C11  C12  S1
CONECT      C18    4 C21  C17  H10  H11
CONECT      C19    4 C17  N1   H12  H13
CONECT      C20    4 C21  N1   H14  H15
CONECT      C21    4 C18  C20  C23  H16
CONECT      C13    3 C6   C14  C8
CONECT      C8     3 C11  C13  H17
CONECT      S1     4 C16  O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C23  H18
CONECT      C23    4 C21  N2   H19  H20
CONECT      C17    4 C18  C19  H21  H22
CONECT      N1     3 C19  C20  C22
CONECT      C22    4 N1   C15  H24  H25
CONECT      C15    3 C10  C22  C9
CONECT      C9     3 C4   C15  H26
CONECT      C1     3 C4   C5   H27
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C8
CONECT      H18    1 N2
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C9
CONECT      H27    1 C1
END   
HET    5HH             54
HETNAM     5HH N-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-su
HETNAM   2 5HH lfonamide
FORMUL      5HH    C23 H26 N2 O2 S1

RESIDUE   5HI     72
CONECT      N1     3 C5   C7   C19
CONECT      N3     2 C5   C2
CONECT      C5     3 N1   N3   C27
CONECT      C6     4 C13  C19  C12  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   C14  C32  H1
CONECT      C14    4 C1   O5   H14 H14A
CONECT      O5     2 C14  HO5
CONECT      C32    3 C17  C26  C1
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      C2     3 N3   C3   C19
CONECT      C19    3 N1   C6   C2
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     2 C36  HO6
CONECT      O7     1 C36
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HO5    1 O5
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    5HI             72
HETNAM     5HI (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phen
HETNAM   2 5HI ylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-
HETNAM   3 5HI 3,5-dihydroxyheptanoic acid
FORMUL      5HI    C28 H34 F1 N3 O6

RESIDUE   5HJ     32
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C4   N    S    H3
CONECT      C8     3 C9   O1   N
CONECT      C9     4 C8   S    H4   H5
CONECT      C10    4 C11  C12  N    H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C10  C11  H9   H10
CONECT      O1     1 C8
CONECT      N      3 C7   C8   C10
CONECT      S      2 C7   C9
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H13  H14  H15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    5HJ             32
HETNAM     5HJ (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-
HETNAM   2 5HJ 4-one
FORMUL      5HJ    C13 H15 N1 O2 S1

RESIDUE   5HK     55
CONECT      O5     1 C17
CONECT      C17    3 O5   N3   C16
CONECT      N3     3 C17  C19  C18
CONECT      C19    4 N3  H191 H193 H192
CONECT      C18    4 N3  H182 H181 H183
CONECT      C16    4 C17  C15  H9   H8
CONECT      C15    3 C16  C14  C20
CONECT      C14    3 C15  C13  H7
CONECT      C20    3 C15  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C13  N4
CONECT      C13    3 C14  C22  N2
CONECT      N2     3 C13  C12  H6
CONECT      C12    3 N2   O4   C11
CONECT      O4     1 C12
CONECT      N4     3 C22  C23  H12
CONECT      C23    3 N4   C11  C24
CONECT      C11    3 C12  C23  C10
CONECT      C10    3 C11  C9   H5
CONECT      C9     3 C10  C8   H4
CONECT      C24    3 C23  C8   H13
CONECT      C8     3 C9   C24  C4
CONECT      C4     3 C8   C5   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   O3   C1
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C6   C2   N1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT     H191    1 C19
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT      H9     1 C16
CONECT      H8     1 C16
CONECT      H7     1 C14
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H6     1 N2
CONECT      H12    1 N4
CONECT      H5     1 C10
CONECT      H4     1 C9
CONECT      H13    1 C24
CONECT      H3     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C3
CONECT      H1     1 C2
END   
HET    5HK             55
HETNAM     5HK 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-
HETNAM   2 5HK dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
FORMUL      5HK    C24 H22 N4 O5

RESIDUE   5HL     36
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C14
CONECT      N1     3 C13  C14  H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   C13
CONECT      C9     4 C8   N    H5   H6
CONECT      C10    4 C11  C12  N    H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C10  C11  H10  H11
CONECT      C13    3 N1   C8   O
CONECT      C14    3 C6   N1   C2
CONECT      O      1 C13
CONECT      N      3 C9   C10  H12
CONECT      C2     3 C14  C1   C3
CONECT      C1     4 C2   C    H14  H15
CONECT      C      4 C1   H16  H17  H18
CONECT      C3     3 C4   C2   H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C3
END   
HET    5HL             36
HETNAM     5HL 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one
FORMUL      5HL    C15 H18 N2 O1

RESIDUE   5HM     39
CONECT      OP3    2 P    H1
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H11
CONECT      C5     3 C6   CM5  C4
CONECT      CM5    4 C5   OM5  H12  H13
CONECT      OM5    2 CM5  H14
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C2   C4
CONECT      N4     3 C4   H15  H16
xxCONECT      H1     1 OP3
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C6
CONECT      H12    1 CM5
CONECT      H13    1 CM5
CONECT      H14    1 OM5
CONECT      H15    1 N4
CONECT      H16    1 N4
END   
HET    5HM             39
HETSYN     5HM 5-hydroxymethylcytidine 5'-monophosphate
HETNAM     5HM 5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
FORMUL      5HM    C10 H16 N3 O9 P1

RESIDUE   5HN     15
CONECT      OAA    2 CAH  H1
CONECT      CAH    3 OAA  OAB  CAJ
CONECT      OAB    1 CAH
CONECT      CAJ    3 CAH  CAF  CAE
CONECT      CAF    3 CAJ  CAI  H2
CONECT      CAI    3 CAF  OAC  CAD
CONECT      OAC    2 CAI  H3
CONECT      CAD    3 CAI  NAG  H4
CONECT      NAG    2 CAD  CAE
CONECT      CAE    3 CAJ  NAG  H5
CONECT      H1     1 OAA
CONECT      H2     1 CAF
CONECT      H3     1 OAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
END   
HET    5HN             15
HETSYN     5HN 5-Hydroxynicotinic Acid
HETNAM     5HN 5-hydroxypyridine-3-carboxylic acid
FORMUL      5HN    C6 H5 N1 O3

RESIDUE   5HO     29
CONECT      C4     3 C5   CL   C3
CONECT      C5     3 C4   N1   H1
CONECT      C6     3 N2   O1   C
CONECT      N1     2 C5   C1
CONECT      C7     4 C8   N2   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      N2     3 C6   C7   C10
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 N2   C9   H8   H9
CONECT      O1     1 C6
CONECT      C      3 C6   O    N
CONECT      O      1 C
CONECT      N      3 C    C1   H10
CONECT      C1     3 N1   N    C2
CONECT      CL     1 C4
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N
CONECT      H11    1 C3
CONECT      H12    1 C2
END   
HET    5HO             29
HETNAM     5HO N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)aceta
HETNAM   2 5HO mide
FORMUL      5HO    C11 H12 Cl1 N3 O2

RESIDUE   5HP     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 N    CG   OD
CONECT      OD     1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
END   
HET    5HP             16
HETNAM     5HP PYROGLUTAMIC ACID
FORMUL      5HP    C5 H7 N1 O3

RESIDUE   5HQ     23
CONECT      C4     3 C5   N1   C3
CONECT      C5     3 C4   C6   O
CONECT      C6     3 C5   C7   H1
CONECT      N1     2 C4   C9
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   O    H3
CONECT      C9     3 N1   C1   H4
CONECT      N      3 C    H5   H6
CONECT      C      4 N    C1   H8   H9
CONECT      C1     3 C9   C    C2
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      O      2 C5   C8
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C3
CONECT      H11    1 C2
END   
HET    5HQ             23
HETNAM     5HQ 1-[6-(furan-2-yl)pyridin-3-yl]methanamine
FORMUL      5HQ    C10 H10 N2 O1

RESIDUE   5HR     30
CONECT      N1     3 C2   C1   H11
CONECT      C20    3 C21  C1   C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C25  C23 H241
CONECT      O10    1 P4
CONECT      P4     4 O10  O8   O9   C3
CONECT      O8     2 P4   H2
CONECT      O9     2 P4   H3
CONECT      C3     4 P4   N6   C2   H31
CONECT      N6     3 C3   H62  H61
CONECT      C2     4 N1   C3   H22  H21
CONECT      C1     4 N1   C20  H12  H13
CONECT      C25    3 C20  C24 H251
CONECT      C23    3 C22  C24 H231
CONECT      H11    1 N1
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
xxCONECT      H2     1 O8
xxCONECT      H3     1 O9
CONECT      H31    1 C3
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H251    1 C25
CONECT     H231    1 C23
END   
HET    5HR             30
HETNAM     5HR [(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid
FORMUL      5HR    C9 H15 N2 O3 P1

RESIDUE   5HS     26
CONECT      C4     3 N    C3   H1
CONECT      C5     3 C1   N    H2
CONECT      C      4 C1   H3   H4   C6
CONECT      C1     3 C5   C    C2
CONECT      N      2 C4   C5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      C6     4 C    C11  H5   H8
CONECT      C11    3 C6   C7   N1
CONECT      C7     3 C11  C8   C9
CONECT      C8     3 C7   O1   H9
CONECT      O1     2 C8   N1
CONECT      N1     2 C11  O1
CONECT      C9     4 C7   H10  H11  H12
CONECT      H5     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
END   
HET    5HS             26
HETNAM     5HS 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
FORMUL      5HS    C11 H12 N2 O1

RESIDUE   5HT     34
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  O5   C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C6     4 N1   C5   H61  H62
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    5HT             34
HETNAM     5HT 5-HYDROXY-THYMIDINE
FORMUL      5HT    C10 H16 N2 O6

RESIDUE   5HU     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      OP3    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3' HC4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1  HC1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O5B H5A1 H5A2
CONECT      C6     3 N1   C5   HC6
CONECT      O5B    2 C5A HO5B
xxCONECT     HO2P    1 OP2
xxCONECT     HO3P    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HC1'    1 C1'
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HC6    1 C6
CONECT     HO5B    1 O5B
END   
HET    5HU             37
HETNAM     5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE
FORMUL      5HU    C10 H15 N2 O9 P1

RESIDUE   5HV     85
CONECT      C01    4 C05  H1   H2   H3
CONECT      C05    4 C01  N08  H4   H5
CONECT      N08    3 C05  C09  C16
CONECT      C09    4 N08  C12  H7   H8
CONECT      C12    4 C09  H9   H10  H11
CONECT      C16    4 N08  C19  H12  H13
CONECT      C19    4 C16  N22  H14  H15
CONECT      N22    3 C19  C23  C50
CONECT      C23    4 N22  C26  H16  H17
CONECT      C26    3 C23  C27  C34
CONECT      C27    3 C26  C29  H18
CONECT      C29    3 C27  C31  H19
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C34  H20
CONECT      C34    3 C26  C32  H21
CONECT      C36    3 C31  C37  C44
CONECT      C37    3 C36  C39  H22
CONECT      C39    3 C37  C41  H23
CONECT      C41    3 C39  C42  C46
CONECT      C42    3 C41  C44  H24
CONECT      C44    3 C36  C42  H25
CONECT      C46    4 C41  F47  F48  F49
CONECT      F47    1 C46
CONECT      F48    1 C46
CONECT      F49    1 C46
CONECT      C50    3 N22  O51  C52
CONECT      O51    1 C50
CONECT      C52    4 C50  N55  H26  H27
CONECT      N55    3 C52  C56  C70
CONECT      C56    3 N55  C57  C66
CONECT      C57    4 C56  C60  H28  H29
CONECT      C60    4 C57  C63  H30  H31
CONECT      C63    4 C60  C66  H32  H33
CONECT      C66    3 C56  C63  C67
CONECT      C67    3 C66  O68  N69
CONECT      O68    1 C67
CONECT      N69    2 C67  C70
CONECT      C70    3 N55  N69  S71
CONECT      S71    2 C70  C72
CONECT      C72    4 S71  C75  H34  H35
CONECT      C75    3 C72  C76  C84
CONECT      C76    3 C75  C78  H36
CONECT      C78    3 C76  C80  H37
CONECT      C80    3 C78  F81  C82
CONECT      F81    1 C80
CONECT      C82    3 C80  C84  H38
CONECT      C84    3 C75  C82  H39
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 C37
CONECT      H23    1 C39
CONECT      H24    1 C42
CONECT      H25    1 C44
CONECT      H26    1 C52
CONECT      H27    1 C52
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C60
CONECT      H31    1 C60
CONECT      H32    1 C63
CONECT      H33    1 C63
CONECT      H34    1 C72
CONECT      H35    1 C72
CONECT      H36    1 C76
CONECT      H37    1 C78
CONECT      H38    1 C82
CONECT      H39    1 C84
END   
HET    5HV             85
HETSYN     5HV Darapladib
HETNAM     5HV N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfany
HETNAM   2 5HV l]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1
HETNAM   3 5HV -yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acet
HETNAM   4 5HV amide
FORMUL      5HV    C36 H38 F4 N4 O2 S1

RESIDUE   5HW     44
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C21
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C20
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  C20  H17
CONECT      C19    4 C18  H18  H19  H20
CONECT      C20    4 C14  C18  H21  H22
CONECT      C21    3 C05  C22  H23
CONECT      C22    3 C02  C21  H24
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
END   
HET    5HW             44
HETNAM     5HW 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}dipheno
HETNAM   2 5HW l
FORMUL      5HW    C20 H22 O2

RESIDUE   5HX     47
CONECT      C01    4 C02  C08  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  C09  H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C01  C07  C09  H14
CONECT      C09    3 C04  C08  C10
CONECT      C10    3 C09  C11  C12
CONECT      C11    3 C10  C13  C17
CONECT      C12    3 C10  C18  C22
CONECT      C13    3 C11  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  C17  H20
CONECT      C17    3 C11  C16  H21
CONECT      C18    3 C12  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  O01
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C12  C21  H25
CONECT      O01    2 C20  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 O01
END   
HET    5HX             47
HETNAM     5HX 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methy
HETNAM   2 5HX l]phenol
FORMUL      5HX    C22 H24 O1

RESIDUE   5HY     17
CONECT      C      3 O    CA   NAF
CONECT      N      3 CA   CAI  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OAB    1 CAI
CONECT      NAF    3 C    CAI HNAF
CONECT      CAI    3 N    OAB  NAF
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAF    1 NAF
CONECT     HOD1    1 OD1
END   
HET    5HY             17
HETSYN     5HY Hydantoin-5-acetic acid
HETNAM     5HY [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid
FORMUL      5HY    C5 H6 N2 O4

RESIDUE   5HZ     48
CONECT      C01    4 C02  C08  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  C09  H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C01  C07  C09  H14
CONECT      C09    3 C04  C08  C10
CONECT      C10    3 C09  C11  C12
CONECT      C11    3 C10  C13  C17
CONECT      C12    3 C10  C18  C22
CONECT      C13    3 C11  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  O02
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C11  C16  H20
CONECT      C18    3 C12  C19  H21
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  O01
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C12  C21  H24
CONECT      O01    2 C20  H25
CONECT      O02    2 C15  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 O01
CONECT      H26    1 O02
END   
HET    5HZ             48
HETNAM     5HZ 4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]di
HETNAM   2 5HZ phenol
FORMUL      5HZ    C22 H24 O2

RESIDUE   5I0     85
CONECT      C11    4 C21  C61  N11  H11
CONECT      C12    4 C22  O41  O42  H12
CONECT      C13    4 C23  O13  O53  H13
CONECT      NB1    3 CA1 HB11 HB12
CONECT      CG2    4 C32 OG2A OG2B HG21
CONECT      CD1    3 NE1  N31  NF1
CONECT      NE1    3 CD1 HE12 HE11
CONECT      CH2    4 C42 HH23 HH22 HH21
CONECT      C21    4 C11  C31  O21  H21
CONECT      C22    4 C12  C32  O13  H22
CONECT      C23    4 C13  C33  N23  H23
CONECT      C31    4 C21  C41  N31  H31
CONECT      C32    4 CG2  C22  C42  O32
CONECT      C33    4 C23  C43  O33  H33
CONECT      C41    4 C31  C51  O41  H41
CONECT      C42    4 CH2  C32  O42  H42
CONECT      C43    4 C33  C53  O43  H43
CONECT      C51    4 C41  C61  O51  H51
CONECT      C53    4 C43  C63  O53  H53
CONECT      C61    4 C11  C51  O61  H61
CONECT      C63    4 C53  O63 H631 H632
CONECT      CA1    3 NB1  N11  NC1
CONECT      CI3    4 N23 HI33 HI31 HI32
CONECT      N11    3 C11  CA1 HN11
CONECT      N23    4 C23  CI3 HN24 HN23
CONECT      N31    3 CD1  C31 HN31
CONECT      NC1    3 CA1 HC12 HC11
CONECT      NF1    3 CD1 HF11 HF12
CONECT      O13    2 C13  C22
CONECT      O21    2 C21 HO21
CONECT      O32    2 C32 HO32
CONECT      O33    2 C33 HO33
CONECT      O41    2 C12  C41
CONECT      O42    2 C12  C42
CONECT      O43    2 C43 HO43
CONECT      O51    2 C51 HO51
CONECT      O53    2 C13  C53
CONECT      O61    2 C61 HO61
CONECT      O63    2 C63 HO63
CONECT     OG2A    2 CG2 HG2A
CONECT     OG2B    2 CG2 HG2B
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HB11    1 NB1
CONECT     HB12    1 NB1
CONECT     HE12    1 NE1
CONECT     HE11    1 NE1
CONECT     HH23    1 CH2
CONECT     HH22    1 CH2
CONECT     HH21    1 CH2
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HI33    1 CI3
CONECT     HI31    1 CI3
CONECT     HI32    1 CI3
CONECT     HN11    1 N11
CONECT     HN24    1 N23
CONECT     HN23    1 N23
CONECT     HN31    1 N31
CONECT     HC12    1 NC1
CONECT     HF11    1 NF1
CONECT     HO21    1 O21
CONECT     HO32    1 O32
CONECT     HO33    1 O33
CONECT     HO43    1 O43
CONECT     HO51    1 O51
CONECT     HO61    1 O61
CONECT     HO63    1 O63
CONECT     HG2A    1OG2A
CONECT     HG2B    1OG2B
CONECT     HG21    1 CG2
CONECT     HC11    1 NC1
CONECT     HF12    1 NF1
END   
HET    5I0             85
HETSYN     5I0 hydrated form of streptomycin
HETNAM     5I0 [(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},
HETNAM   2 5I0 5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis
HETNAM   3 5I0 [[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidan
HETNAM   4 5I0 yl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-ox
HETNAM   5 5I0 idanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidan
HETNAM   6 5I0 yl)oxan-3-yl]-methyl-azanium
FORMUL      5I0    C21 H44 N7 O13

RESIDUE   5I1     74
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NBB
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      CAB    4 NAD  CBH  HAB HABA
CONECT      NAD    3 CAB  CAH  CBG
CONECT      OAE    1 CAH
CONECT      CAG    4 NAR  HAG HAGA HAGB
CONECT      CAH    3 NAD  OAE  CAM
CONECT      CAI    3 C4   CAV  CBE
CONECT      CAJ    3 CAK  CAO  NBI
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAH  CAL  CAN
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAJ  CAN  HAO
CONECT      CAP    3 OAU  NBI  CBJ
CONECT      NAR    3 CAG  CBM  CBN
CONECT      CAT    4 CBA  CBH  HAT HATA
CONECT      OAU    1 CAP
CONECT      CAV    3 CAI  CAW  CBD
CONECT      CAW    3 CAV  CAX  NBK
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBD  HAZ
CONECT      CBA    4 CAT  CBG  HBA HBAA
CONECT      NBB    3 C2   CBH HNBB
CONECT      CBD    3 CAV  CAZ  HBD
CONECT      CBE    3 CAI  NBK  HBE
CONECT      CBG    4 NAD  CBA  HBG HBGA
CONECT      CBH    4 CAB  CAT  NBB  HBH
CONECT      NBI    3 CAJ  CAP HNBI
CONECT      CBJ    4 CAP  CBL  HBJ HBJA
CONECT      NBK    3 CAW  CBE HNBK
CONECT      CBL    4 CBJ  CBM  HBL HBLA
CONECT      CBM    4 NAR  CBL  HBM HBMA
CONECT      CBN    4 NAR  HBN HBNA HBNB
CONECT      H6     1 C6
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HNBB    1 NBB
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HNBI    1 NBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT     HNBK    1 NBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HBNB    1 CBN
END   
HET    5I1             74
HETNAM     5I1 N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2
HETNAM   2 5I1 -yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylami
HETNAM   3 5I1 no)butanamide
FORMUL      5I1    C30 H34 Cl1 N7 O2

RESIDUE   5I2     20
CONECT      C02    3 C03  C04  C05
CONECT      C03    3 C02  C06  C07
CONECT      C04    3 C02  C08  N01
CONECT      C05    3 C02  C10  H1
CONECT      C06    3 C03  C09  H2
CONECT      C07    3 C03  C11  H3
CONECT      C08    3 C04  C09  H4
CONECT      C09    3 C06  C08  H5
CONECT      C10    3 C05  C11  H6
CONECT      C11    3 C07  C10  H7
CONECT      N01    3 C04  H8   H9
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N01
CONECT      H9     1 N01
END   
HET    5I2             20
HETNAM     5I2 naphthalen-1-amine
FORMUL      5I2    C10 H9 N

RESIDUE   5I4     56
CONECT      O1     1 S
CONECT      C2     4 C3   O    H5   H6
CONECT      C3     4 C2   C4   N5   H
CONECT      N4     2 C19  C22
CONECT      C5     3 C6   N    C18
CONECT      C6     3 C5   C11  C7
CONECT      C      4 C1   N5   H1   H2
CONECT      O      2 C2   C1
CONECT      N      2 C5   C4
CONECT      C1     4 C    O    H3   H4
CONECT      C10    3 C11  C9   N1
CONECT      C11    3 C6   C10  F
CONECT      C12    3 C13  C17  S
CONECT      C13    3 C12  C14  F2
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  F1
CONECT      C17    3 C12  C16  H13
CONECT      C18    3 C5   C19  S1
CONECT      C19    3 N4   C18  C20
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  N2   H15
CONECT      C22    3 N4   N2   N3
CONECT      C4     3 C3   N    S1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      F      1 C11
CONECT      F1     1 C16
CONECT      F2     1 C13
CONECT      N1     3 C10  S    H10
CONECT      N2     2 C21  C22
CONECT      N3     3 C22  H16  H17
CONECT      N5     3 C3   C    H18
CONECT      O2     1 S
CONECT      S      4 O1   C12  N1   O2
CONECT      S1     2 C18  C4
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H      1 C3
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N1
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H18    1 N5
END   
HET    5I4             56
HETNAM     5I4 ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholi
HETNAM   2 5I4 n-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(f
HETNAM   3 5I4 luoranyl)benzenesulfonamide
FORMUL      5I4    C23 H19 F3 N6 O3 S2

RESIDUE   5I5     32
CONECT      N1     2 C1   C4
CONECT      C1     3 N1   C2   N4
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   N3
CONECT      N2     2 C3   C4
CONECT      C4     3 N1   N2   H4
CONECT      C5     3 C2   C6   I
CONECT      C6     3 C5   N3   H6
CONECT      N3     3 C3   C6   C9
CONECT      I      1 C5
CONECT      N4     3 C1  HN41 HN42
CONECT      C7     4 C8   C10  O2   H7
CONECT      C8     4 C7   C9   O1   H8
CONECT      C9     4 N3   C8   O3   H9
CONECT      O3     2 C9   C10
CONECT      C10    4 C7   O3   C11  H10
CONECT      O2     2 C7   HO2
CONECT      O1     2 C8   HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5I5             32
HETSYN     5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-I
HETSYN   2 5I5 ODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYD
HETSYN   3 5I5 ROFURAN-3,4-DIOL
HETNAM     5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-
HETNAM   2 5I5 D]PYRIMIDIN-4-AMINE
FORMUL      5I5    C11 H13 I1 N4 O3

RESIDUE   5I8     32
CONECT      N      2 C3   C5
CONECT      C      4 C1   H1   H2   H3
CONECT      C1     3 C    C2   N1
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C7
CONECT      C13    3 C12  N2   N3
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 N    C2   C4
CONECT      C4     4 C3   H7   H8   H9
CONECT      C5     3 N    N1   N2
CONECT      C6     4 C7   N2   H10  H11
CONECT      C7     3 C12  C6   C8
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C10  C8   H13
CONECT      N1     2 C1   C5
CONECT      N2     3 C13  C5   C6
CONECT      N3     2 C13  H14
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 N3
END   
HET    5I8             32
HETSYN     5I8 2-(4,6-Dimethylpyrimidin-2-yl)-2,3-dihydro-1H-isoindol-
HETSYN   2 5I8 1-imine; 3466575
HETNAM     5I8 2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine
FORMUL      5I8    C14 H14 N4

RESIDUE   5I9     58
CONECT      N1     3 C5   C7   H1
CONECT      N3     3 C15  C18  H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C1   O1
CONECT      C7     3 N1   C8   N2
CONECT      C8     3 C7   C11  O1
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 N3   C14  C16
CONECT      C17    3 C12  C16  F1
CONECT      C20    4 C22  C19  H8   H9
CONECT      C21    3 C19  N4   O4
CONECT      C22    4 C20  C19  H10  H11
CONECT      C24    3 C23  C25  H12
CONECT      C26    3 C25  C27  F2
CONECT      C28    3 C23  C27  H13
CONECT      C1     3 C6   C2   H14
CONECT      C11    3 C8   C10  O2
CONECT      C12    3 C13  C17  O2
CONECT      C14    3 C13  C15  H16
CONECT      C16    3 C15  C17  H17
CONECT      C18    3 N3   C19  O3
CONECT      C19    4 C20  C21  C22  C18
CONECT      C2     3 C1   C3   H18
CONECT      C23    3 C24  C28  N4
CONECT      C25    3 C24  C26  H19
CONECT      C27    3 C26  C28  H20
CONECT      C3     3 C4   C2   H21
CONECT      C9     3 C10  N2   H22
CONECT      F1     1 C17
CONECT      F2     1 C26
CONECT      N2     2 C7   C9
CONECT      N4     3 C21  C23  H24
CONECT      O1     2 C6   C8
CONECT      O2     2 C11  C12
CONECT      O3     1 C18
CONECT      O4     1 C21
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C28
CONECT      H14    1 C1
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C2
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C3
CONECT      H22    1 C9
CONECT      H24    1 N4
END   
HET    5I9             58
HETNAM     5I9 ~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxa
HETNAM   2 5I9 zin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-
HETNAM   3 5I9 1,1-dicarboxamide
FORMUL      5I9    C28 H20 F2 N4 O4

RESIDUE   5IB     44
CONECT      N      3 C5   O2   H1
CONECT      C      4 O    H2   H3   H4
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   C7
CONECT      C10    3 C11  C9   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C14  C18  O4
CONECT      C2     3 C1   C3   H12
CONECT      C20    3 C13  C9   O4
CONECT      C3     3 C2   C4   H13
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 N    C4   O1
CONECT      C6     3 C4   C7   H14
CONECT      C7     3 C1   C6   N1
CONECT      C8     3 C9   N1   O3
CONECT      C9     3 C10  C20  C8
CONECT      N1     3 C7   C8   H15
CONECT      O1     1 C5
CONECT      O2     2 N    H16
CONECT      O3     1 C8
CONECT      O4     2 C19  C20
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C6
CONECT      H15    1 N1
CONECT      H16    1 O2
END   
HET    5IB             44
HETNAM     5IB ~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofura
HETNAM   2 5IB n-4-carboxamide
FORMUL      5IB    C21 H16 N2 O5

RESIDUE   5IC     35
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   I    C4
CONECT      I      1 C5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    5IC             35
HETNAM     5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5IC    C9 H13 I1 N3 O8 P1

RESIDUE   5ID     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C5   IAE
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      IAE    1 C7
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
END   
HET    5ID             33
HETSYN     5ID 5-IODOTUBERCIDIN
HETNAM     5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMI
HETNAM   2 5ID DIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
FORMUL      5ID    C11 H13 I1 N4 O4

RESIDUE   5IE     58
CONECT      N1     3 C5   C7   H1
CONECT      N3     2 C7   C10
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   N3   N2
CONECT      C8     3 C9   N2   H4
CONECT      C10    3 N3   C9   O1
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 C18  N4   O2
CONECT      C20    3 C18  N5   O3
CONECT      C21    4 C18  C19  H7   H8
CONECT      C22    3 C23  C27  N5
CONECT      C24    3 C23  C25  H9
CONECT      C26    3 C25  C27  H10
CONECT      C1     3 C6   C2   H11
CONECT      C11    3 C12  C16  O1
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  N4
CONECT      C16    3 C15  C11  F1
CONECT      C18    4 C17  C20  C21  C19
CONECT      C19    4 C21  C18  H13  H14
CONECT      C2     3 C1   C3   H15
CONECT      C23    3 C22  C24  H16
CONECT      C25    3 C24  C26  F2
CONECT      C27    3 C22  C26  H17
CONECT      C3     3 C4   C2   H18
CONECT      C9     3 C8   C10  H19
CONECT      F1     1 C16
CONECT      F2     1 C25
CONECT      N2     2 C7   C8
CONECT      N4     3 C17  C14  H20
CONECT      N5     3 C20  C22  H21
CONECT      O1     2 C10  C11
CONECT      O2     1 C17
CONECT      O3     1 C20
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C1
CONECT      H12    1 C12
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C3
CONECT      H19    1 C9
CONECT      H20    1 N4
CONECT      H21    1 N5
END   
HET    5IE             58
HETNAM     5IE ~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy
HETNAM   2 5IE -phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarbo
HETNAM   3 5IE xamide
FORMUL      5IE    C27 H21 F2 N5 O3

RESIDUE   5IF     50
CONECT      C13    3 C26  C08  C14
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C24  C16  C18
CONECT      C20    3 C21  C19  C23
CONECT      C21    4 C20  O22  H2   H3
CONECT      C24    3 C17  C23  H4
CONECT      C26    3 C13  C25  H5
CONECT      C02    3 C03  N07  O01
CONECT      C03    4 C02  C04  C05  C06
CONECT      C04    4 C03  H6   H7   H8
CONECT      C05    4 C03  H9   H10  H11
CONECT      C06    4 C03  H12  H13  H14
CONECT      C08    4 C13  C09  N07  H15
CONECT      C09    3 C08  N10  O12
CONECT      C14    3 C13  C15  H16
CONECT      C16    3 C15  C17  C25
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      C23    3 C20  C24  H19
CONECT      C25    3 C26  C16  H20
CONECT      N07    3 C02  C08  H21
CONECT      N10    3 C09  O11  H22
CONECT      O01    1 C02
CONECT      O11    2 N10  H23
CONECT      O12    1 C09
CONECT      O22    2 C21  H24
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 N07
CONECT      H22    1 N10
CONECT      H23    1 O11
CONECT      H24    1 O22
END   
HET    5IF             50
HETNAM     5IF N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-bip
HETNAM   2 5IF henyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
FORMUL      5IF    C20 H24 N2 O4

RESIDUE   5IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C6     4 C3   C5   H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      C5     4 C6   H51  H52  H53
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    5IG             55
HETNAM     5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPY
HETNAM   2 5IG L)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      5IG    C20 H27 N5 O3

RESIDUE   5IH     42
CONECT      CAB    4 CAW  H1   H2   H3
CONECT      CAW    3 CAB  CAV  CAZ
CONECT      CAV    3 CAW  CAA  CAX
CONECT      CAA    4 CAV  H4   H5   H6
CONECT      CAX    3 CAV  OAC  OAS
CONECT      OAC    1 CAX
CONECT      OAS    2 CAX  CAY
CONECT      CAY    3 OAS  CAK  CAZ
CONECT      CAK    3 CAY  CAU  H7
CONECT      CAZ    3 CAW  CAY  CAJ
CONECT      CAJ    3 CAZ  CAI  H8
CONECT      CAI    3 CAJ  CAU  H9
CONECT      CAU    3 CAK  CAI  OAR
CONECT      OAR    2 CAU  CAO
CONECT      CAO    4 OAR  CBA  H10  H11
CONECT      CBA    4 CAO  CAQ  CAM  H12
CONECT      CAQ    4 CBA  NBB  H13  H14
CONECT      CAM    4 CBA  CAL  H15  H16
CONECT      CAL    4 CAM  CAN  H17  H18
CONECT      CAN    4 CAL  NBB  H19  H20
CONECT      NBB    3 CAQ  CAN  H21
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAK
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CBA
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 NBB
END   
HET    5IH             42
HETNAM     5IH 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen
HETNAM   2 5IH -2-one
FORMUL      5IH    C17 H21 N1 O3

RESIDUE   5II     29
CONECT      C9     4 O1   H1   H2   H3
CONECT      O1     2 C9   C1
CONECT      C1     4 O1   C2   O5   H4
CONECT      C2     4 C1   C7   C3   H5
CONECT      C7     4 C2   H6   H7   H8
CONECT      C3     4 C2   O3   C4   H9
CONECT      O3     2 C3   H10
CONECT      C4     4 C3   O4   C5   H11
CONECT      O4     2 C4   H12
CONECT      C5     4 C4   O5   C6   H13
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H14  H15
CONECT      O6     2 C6   H16
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C3
CONECT      H10    1 O3
CONECT      H11    1 C4
CONECT      H12    1 O4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 O6
END   
HET    5II             29
HETNAM     5II methyl 2-deoxy-2-methyl-alpha-D-mannopyranoside
FORMUL      5II    C8 H16 O5

RESIDUE   5IJ     81
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C20  N16  O42
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    4 C14  C19  H13  H14
CONECT      C22    4 C19  C23  C24  H15
CONECT      C23    4 C22  C25  O29  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H23  H24  H25
CONECT      C36    4 O34  H26  H27  H28
CONECT      C37    4 O15  H29  H30  H31
CONECT      C38    4 C25  H32  H33  H34
CONECT      C39    3 C40  O30  O41
CONECT      C40    4 C39  H35  H36  H37
CONECT      N16    3 C14  C17  H38
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  C39
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT      O41    1 C39
CONECT      O42    2 C14  H39
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 N16
CONECT      H39    1 O42
END   
HET    5IJ             81
HETNAM     5IJ (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-1
HETNAM   2 5IJ 2,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dio
HETNAM   3 5IJ xa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa
HETNAM   4 5IJ -10(26),11,13,16,18-pentaen-6-yl acetate
FORMUL      5IJ    C30 H39 Cl1 N2 O9

RESIDUE   5IK     56
CONECT      CAG    3 CAE  CAX  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAF  CAX  H5
CONECT      CAX    3 CAG  CAH  CAS
CONECT      CAS    4 CAX  NBE  H6   H7
CONECT      NBE    3 CAS  CAA  CAT
CONECT      CAA    4 NBE  H9   H10  H11
CONECT      CAT    4 NBE  CAY  H12  H13
CONECT      CAY    3 CAT  CAL  CAK
CONECT      CAL    3 CAY  CAJ  H14
CONECT      CAJ    3 CAL  CAW  H15
CONECT      CAK    3 CAY  CAI  H16
CONECT      CAI    3 CAK  CAW  H17
CONECT      CAW    3 CAJ  CAI  CAR
CONECT      CAR    4 CAW  OAU  H18  H19
CONECT      OAU    2 CAR  CAZ
CONECT      CAZ    3 OAU  CAP  CAM
CONECT      CAP    3 CAZ  CBC  H20
CONECT      CAM    3 CAZ  CAN  H21
CONECT      CAN    3 CAM  CBD  H22
CONECT      CBD    3 CAN  CBC  CBA
CONECT      CBC    3 CAP  CBD  OAV
CONECT      OAV    2 CBC  CBB
CONECT      CBB    3 OAV  OAB  CAO
CONECT      OAB    1 CBB
CONECT      CAO    3 CBB  CBA  H23
CONECT      CBA    3 CBD  CAO  CAQ
CONECT      CAQ    4 CBA  OAC  H24  H25
CONECT      OAC    2 CAQ  H26
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAL
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAI
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAP
CONECT      H21    1 CAM
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAQ
CONECT      H25    1 CAQ
CONECT      H26    1 OAC
END   
HET    5IK             56
HETNAM     5IK 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]me
HETNAM   2 5IK thyl]phenyl]methoxy]chromen-2-one
FORMUL      5IK    C26 H25 N1 O4

RESIDUE   5IL     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C4   C8   O28
CONECT      C8     3 C7   C9   N15
CONECT      C10    3 C5   C9   O14
CONECT      C16    3 C17  C21  N15
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C16  C20  N22
CONECT      C23    4 C24  N22  H8   H9
CONECT      C24    4 C23  N25  H10  H11
CONECT      C26    4 C27  N25  H12  H13
CONECT      C27    4 C26  N22  H14  H15
CONECT      C9     3 C8   C10  H16
CONECT      N15    3 C8   C16  H17
CONECT      N22    3 C21  C23  C27
CONECT      N25    3 C24  C26  H18
CONECT      N29    3 S11  H20  H21
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O14    1 C10
CONECT      O28    1 C7
CONECT      S11    4 C3   N29  O12  O13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C9
CONECT      H17    1 N15
CONECT      H18    1 N25
CONECT      H20    1 N29
CONECT      H21    1 N29
END   
HET    5IL             49
HETNAM     5IL 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino
HETNAM   2 5IL ]naphthalene-1-sulfonamide
FORMUL      5IL    C20 H20 N4 O4 S

RESIDUE   5IM     25
CONECT      C1     3 C2   S12  H1
CONECT      C2     3 C1   N9   N11
CONECT      C3     3 N9   N10  S12
CONECT      C4     4 C5   C6  H41C H42C
CONECT      C5     4 C4   C7  H51C H52C
CONECT      C6     4 C4   C8  H61C H62C
CONECT      C7     4 C5   N10 H71C H72C
CONECT      C8     4 C6   N10 H81C H82C
CONECT      N9     2 C2   C3
CONECT      N10    3 C3   C7   C8
CONECT      N11    3 C2  H111 H112
CONECT      S12    2 C1   C3
CONECT      H1     1 C1
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
END   
HET    5IM             25
HETNAM     5IM 2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE
FORMUL      5IM    C8 H13 N3 S1

RESIDUE   5IN     73
CONECT      C1     4 O2   C35  H11 H12A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H31A  H32
CONECT      C4     4 C3   N5   C22  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O21
CONECT      C7     4 C6   N8   C19  H7
CONECT      N8     3 C7   S9   HN8
CONECT      S9     4 N8   C10  O17  O18
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 S9
CONECT      O18    1 S9
CONECT      C19    4 C7   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    1 C6
CONECT      C22    3 C4   O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C29  N33  N34
CONECT      N33    2 C32  H33
CONECT      N34    3 C32 H341 H342
CONECT      C35    3 C1   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    5IN             73
HETNAM     5IN N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]
HETNAM   2 5IN BENZYL}-O-BENZYL-L-SERINAMIDE
FORMUL      5IN    C28 H33 N5 O6 S1

RESIDUE   5IO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT      IAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3 IAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5IO             57
HETNAM     5IO 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-
HETNAM   2 5IO 2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5IO    C20 H27 I1 N4 O4 S1

RESIDUE   5IP     49
CONECT      O46    2 P6  HO46
CONECT      P6     4 O46  O26  O36  O16
CONECT      O26    2 P6  HO26
CONECT      O36    1 P6
CONECT      O16    2 P6   C6
CONECT      C6     4 O16  C1   C5   H6
CONECT      C1     4 C6   O11  C2   H1
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O41  O31  O21
CONECT      O41    1 P1
CONECT      O31    2 P1  HO31
CONECT      O21    2 P1  HO21
CONECT      C5     4 C6   O15  C4   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O45  O35  O25
CONECT      O45    1 P5
CONECT      O35    2 P5  HO35
CONECT      O25    2 P5  HO25
CONECT      C4     4 C5   O14  C3   H4
CONECT      O14    2 C4  HO14
CONECT      C3     4 C4   O13  C2   H3
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O43  O33  O23
CONECT      O43    1 P3
CONECT      O33    2 P3  HO33
CONECT      O23    2 P3  HO23
CONECT      C2     4 C1   C3   O12  H2
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    2 P2  HO22
CONECT      O32    1 P2
CONECT      O42    2 P2  HO42
xxCONECT     HO46    1 O46
xxCONECT     HO26    1 O26
CONECT      H6     1 C6
CONECT      H1     1 C1
xxCONECT     HO31    1 O31
xxCONECT     HO21    1 O21
CONECT      H5     1 C5
xxCONECT     HO35    1 O35
xxCONECT     HO25    1 O25
CONECT      H4     1 C4
CONECT     HO14    1 O14
CONECT      H3     1 C3
xxCONECT     HO33    1 O33
xxCONECT     HO23    1 O23
CONECT      H2     1 C2
xxCONECT     HO22    1 O22
xxCONECT     HO42    1 O42
END   
HET    5IP             49
HETSYN     5IP D-MYO-INS(1,2,3,5,6)P5
HETNAM     5IP (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT
HETNAM   2 5IP AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]
FORMUL      5IP    C6 H17 O21 P5

RESIDUE   5IQ     19
CONECT      CAB    3 CAF  CAA  CAE
CONECT      CAF    3 CAB  CAK  HAF
CONECT      CAK    3 CAF  NAH  HAK
CONECT      NAH    2 CAK  CAD
CONECT      CAD    3 NAH  CAA  HAD
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAB  CAI  NAJ
CONECT      NAJ    3 CAE HAJ1 HAJ2
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAJ1    1 NAJ
CONECT     HAJ2    1 NAJ
END   
HET    5IQ             19
HETSYN     5IQ 5-AMINOISOQUINOLINE
HETNAM     5IQ ISOQUINOLIN-5-AMINE
FORMUL      5IQ    C9 H8 N2

RESIDUE   5IR     56
CONECT      IR     2 N4   N5
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      S1     2 C3   C5
CONECT      C2     4 N1   C3   C4   H2
CONECT      N2     3 C1   C4   HN2
CONECT      O2     1 C10
CONECT      S2     4 O3   N4   O4   C16
CONECT      C3     4 S1   C2   H13  H23
CONECT      N3     3 C10  C11  HN3
CONECT      O3     1 S2
CONECT      C4     4 C2   N2   C5   H4
CONECT      N4     3 IR   S2   C27
CONECT      O4     1 S2
CONECT      C5     4 S1   C4   C6   H5
CONECT      N5     4 IR   C28  HN5 H261
CONECT      C6     4 C5   C7   H16  H26
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   H18  H28
CONECT      C9     4 C8   C10  H19  H29
CONECT      C10    3 O2   N3   C9
CONECT      C11    3 N3   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16 H13A
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S2   C13  C15
CONECT      C27    4 N4   C28 H127 H227
CONECT      C28    4 N5   C27 H128 H228
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H12    1 C12
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H261    1 N5
END   
HET    5IR             56
HETNAM     5IR [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-
HETNAM   2 5IR 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentana
HETNAM   3 5IR midato]iridium(III)
FORMUL      5IR    C18 H26 Ir1 N5 O4 S2 2+

RESIDUE   5IS     73
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C20  N16
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    4 C14  C19  H13  H14
CONECT      C22    4 C19  C23  C24  H15
CONECT      C23    4 C22  C25  O29  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H23  H24  H25
CONECT      C36    4 O34  H26  H27  H28
CONECT      C37    4 O15  H29  H30  H31
CONECT      C38    4 C25  H32  H33  H34
CONECT      N16    2 C14  C17
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  H35
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 O30
END   
HET    5IS             73
HETNAM     5IS (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-
HETNAM   2 5IS dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatet
HETNAM   3 5IS racyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16
HETNAM   4 5IS ,18,21-hexaene-8,23-dione
FORMUL      5IS    C28 H35 Cl1 N2 O7

RESIDUE   5IT     33
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    5IT             33
HETNAM     5IT 5-IODO-THYMIDINE-5'-PHOSPHATE
FORMUL      5IT    C9 H12 I1 N2 O8 P1

RESIDUE   5IU     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      I5     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5IU             33
HETNAM     5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      5IU    C9 H12 I1 N2 O8 P1

RESIDUE   5IV     61
CONECT      C1     3 C2   C    C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C14  N
CONECT      C5     4 C6   N    H3   H4
CONECT      C6     3 C5   C11  C7
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      S      4 O1   O2   C22  N2
CONECT      C22    4 S    C24  C23  H5
CONECT      C24    4 C22  C23  H6   H7
CONECT      C23    4 C22  C24  H8   H9
CONECT      N2     3 S    C21  H10
CONECT      C21    3 N2   C20  C25
CONECT      C20    3 C21  C18  H11
CONECT      C18    3 C20  C19  C17
CONECT      C19    4 C18  F3   F2   F1
CONECT      F3     1 C19
CONECT      F2     1 C19
CONECT      F1     1 C19
CONECT      C25    3 C21  C26  H12
CONECT      C26    3 C25  C17  H13
CONECT      C17    3 C18  C26  C16
CONECT      C16    4 C17  N1   H14  H15
CONECT      N1     3 C16  C    H16
CONECT      C      3 C1   N1   O
CONECT      O      1 C
CONECT      C15    3 C1   C14  H17
CONECT      C14    3 C4   C15  C13
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  N    H19
CONECT      N      3 C4   C5   C12
CONECT      C11    3 C6   C10  H20
CONECT      C10    3 C11  C9   H21
CONECT      C9     3 C10  C8   H22
CONECT      C8     3 C9   F    C7
CONECT      F      1 C8
CONECT      C7     3 C6   C8   H23
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 N2
CONECT      H11    1 C20
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N1
CONECT      H17    1 C15
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C10
CONECT      H22    1 C9
CONECT      H23    1 C7
END   
HET    5IV             61
HETNAM     5IV ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)
HETNAM   2 5IV phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carbo
HETNAM   3 5IV xamide
FORMUL      5IV    C27 H23 F4 N3 O3 S

RESIDUE   5IW     81
CONECT      C30    3 O39  C31  N29
CONECT      O39    1 C30
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      N29    3 C30  C21  H40
CONECT      C21    4 N29  C20  C22  H7
CONECT      C20    3 C21  O40  N19
CONECT      O40    1 C20
CONECT      C22    4 C21  C23  H8   H9
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H10
CONECT      C28    3 C23  C27  H12
CONECT      C25    3 C24  C26  H28
CONECT      C27    3 C28  C26  H29
CONECT      C26    3 C25  C27  H11
CONECT      N19    3 C20  C14  H39
CONECT      C14    4 N19  C13  C15  H23
CONECT      C13    3 C14  O41  N12
CONECT      O41    1 C13
CONECT      C15    4 C14  C16  H2   H3
CONECT      C16    4 C15  C17  C18  H24
CONECT      C17    4 C16  H4   H5   H6
CONECT      C18    4 C16  H25  H26  H27
CONECT      C07    4 C06  C08  H20  H21
CONECT      C03    4 C04  C02  N12  H14
CONECT      C06    4 C07  C05  H18  H19
CONECT      C10    3 C05  N09  O11
CONECT      C04    4 C03  C05  H15  H16
CONECT      C02    3 C03  O01  H13
CONECT      C05    4 C06  C10  C04  H17
CONECT      C08    4 C07  N09  H22  H41
CONECT      N12    3 C13  C03  H1
CONECT      N09    3 C10  C08  H31
CONECT      O01    1 C02
CONECT      O11    1 C10
CONECT      H30    1 C31
CONECT      H32    1 C32
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H40    1 N29
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H12    1 C28
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H11    1 C26
CONECT      H39    1 N19
CONECT      H23    1 C14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H24    1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H14    1 C03
CONECT      H18    1 C06
CONECT      H19    1 C06
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H13    1 C02
CONECT      H17    1 C05
CONECT      H22    1 C08
CONECT      H41    1 C08
CONECT      H1     1 N12
CONECT      H31    1 N09
END   
HET    5IW             81
HETNAM     5IW (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidany
HETNAM   2 5IW lidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[
HETNAM   3 5IW [(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentana
HETNAM   4 5IW mide
FORMUL      5IW    C32 H40 N4 O5

RESIDUE   5IX     91
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C20  N16  O48
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    4 C14  C19  H13  H14
CONECT      C22    4 C19  C23  C24  H15
CONECT      C23    4 C22  C25  O29  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H23  H24  H25
CONECT      C36    4 O34  H26  H27  H28
CONECT      C37    4 O15  H29  H30  H31
CONECT      C38    4 C25  H32  H33  H34
CONECT      C39    3 C40  O30  O41
CONECT      C40    4 C39  C42  H35  H36
CONECT      C42    3 C40  C43  C47
CONECT      C43    3 C42  C44  H37
CONECT      C44    3 C43  C45  H38
CONECT      C45    3 C44  C46  H39
CONECT      C46    3 C45  C47  H40
CONECT      C47    3 C42  C46  H41
CONECT      N16    3 C14  C17  H42
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  C39
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT      O41    1 C39
CONECT      O48    2 C14  H43
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C43
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C46
CONECT      H41    1 C47
CONECT      H42    1 N16
CONECT      H43    1 O48
END   
HET    5IX             91
HETNAM     5IX (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-1
HETNAM   2 5IX 2,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dio
HETNAM   3 5IX xa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa
HETNAM   4 5IX -10(26),11,13,16,18-pentaen-6-yl phenylacetate
FORMUL      5IX    C36 H43 Cl1 N2 O9

RESIDUE   5IZ     61
CONECT      C20    3 O29  C21  N19
CONECT      O29    1 C20
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C24  C26  H30
CONECT      C26    3 C25  C27  H10
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C23  C27  H11
CONECT      N19    3 C20  C14  H33
CONECT      C14    4 N19  C13  C15  H23
CONECT      C13    3 C14  O30  N12
CONECT      O30    1 C13
CONECT      C15    4 C14  C17  C16  H2
CONECT      C17    4 C15  C18  H3   H4
CONECT      C16    4 C15  H24  H25  H26
CONECT      C18    4 C17  H27  H28  H29
CONECT      C07    4 C06  C08  H19  H20
CONECT      C03    4 C04  C02  N12  H13
CONECT      C06    4 C07  C05  H17  H18
CONECT      C10    3 C05  N09  O11
CONECT      C04    4 C03  C05  H14  H15
CONECT      C02    3 C03  O01  H12
CONECT      C05    4 C06  C10  C04  H16
CONECT      C08    4 C07  N09  H21  H22
CONECT      N12    3 C13  C03  H1
CONECT      N09    3 C10  C08  H32
CONECT      O01    1 C02
CONECT      O11    1 C10
CONECT      H5     1 C21
CONECT      H7     1 C22
CONECT      H9     1 C24
CONECT      H30    1 C25
CONECT      H10    1 C26
CONECT      H31    1 C27
CONECT      H11    1 C28
CONECT      H33    1 N19
CONECT      H23    1 C14
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H13    1 C03
CONECT      H17    1 C06
CONECT      H18    1 C06
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H12    1 C02
CONECT      H16    1 C05
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H1     1 N12
CONECT      H32    1 N09
END   
HET    5IZ             61
HETNAM     5IZ (2S,3S)-3-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxid
HETNAM   2 5IZ anylidenepiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylpr
HETNAM   3 5IZ op-2-enoyl]amino]pentanamide
FORMUL      5IZ    C23 H31 N3 O4

RESIDUE   5J0     48
CONECT      C01    4 C02  C08  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  C09  H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C01  C07  C09  H14
CONECT      C09    3 C04  C08  C10
CONECT      C10    3 C09  C11  C12
CONECT      C11    3 C10  C18  C22
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  O01
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C12  C16  H18
CONECT      C18    3 C11  C19  H19
CONECT      C19    3 C18  C20  O02
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C11  C21  H22
CONECT      O01    2 C15  H23
CONECT      O02    2 C19  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O01
CONECT      H24    1 O02
END   
HET    5J0             48
HETNAM     5J0 3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphe
HETNAM   2 5J0 nyl)methyl]phenol
FORMUL      5J0    C22 H24 O2

RESIDUE   5J1     50
CONECT      C01    4 C02  C08  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  C09  H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C01  C07  C09  H14
CONECT      C09    4 C04  C08  C10  H15
CONECT      C10    4 C09  C11  C12  H16
CONECT      C11    3 C10  C18  C22
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  O02
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C12  C16  H20
CONECT      C18    3 C11  C19  H21
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  O01
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C11  C21  H24
CONECT      O01    2 C20  H25
CONECT      O02    2 C15  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C10
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 O01
CONECT      H26    1 O02
END   
HET    5J1             50
HETNAM     5J1 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol
FORMUL      5J1    C22 H26 O2

RESIDUE   5J2     38
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C24
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C23
CONECT      C06    3 C05  C07  N15
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H6
CONECT      C12    3 C10  C13  H7
CONECT      C13    3 C07  C12  O14
CONECT      O14    2 C13  H8
CONECT      N15    2 C06  C16
CONECT      C16    3 N15  C17  C22
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  F20  C21
CONECT      F20    1 C19
CONECT      C21    3 C19  C22  H11
CONECT      C22    3 C16  C21  H12
CONECT      C23    3 C05  C24  H13
CONECT      C24    3 C02  C23  H14
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 C12
CONECT      H8     1 O14
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    5J2             38
HETNAM     5J2 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]b
HETNAM   2 5J2 enzene-1,3-diol
FORMUL      5J2    C19 H14 F1 N1 O3

RESIDUE   5J4     29
CONECT      C1     3 C2   C6   N15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C1   C5   H3
CONECT      C8     3 C10  N7   S9
CONECT      C10    3 C8   S11  N14
CONECT      C12    3 C13  S11  H5
CONECT      C13    3 C12  N14  O20
CONECT      N7     2 C4   C8
CONECT      S9     2 C5   C8
CONECT      S11    2 C10  C12
CONECT      N14    2 C10  C13
CONECT      N15    3 C1   C16  H7
CONECT      C16    3 N15  C17  C19
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C16  C18  H13
CONECT      O20    2 C13  H17
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H5     1 C12
CONECT      H7     1 N15
CONECT      H9     1 C17
CONECT      H11    1 C18
CONECT      H13    1 C19
CONECT      H17    1 O20
END   
HET    5J4             29
HETNAM     5J4 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-
HETNAM   2 5J4 yl]-1,3-thiazol-4-ol
FORMUL      5J4    C14 H9 N3 O1 S2

RESIDUE   5J5     39
CONECT      O5     2 S1   H11
CONECT      S1     4 O5   O4   O6   C13
CONECT      O4     1 S1
CONECT      O6     1 S1
CONECT      C13    3 S1   C2   C12
CONECT      C2     3 C13  N    C3
CONECT      N      3 C2   C    H1
CONECT      C      3 N    C1   O
CONECT      C1     4 C    CL   H2   H3
CONECT      CL     1 C1
CONECT      O      1 C
CONECT      C12    3 C13  C5   H4
CONECT      C5     3 C12  C4   N1
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      N1     2 C5   N2
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   C11  C7
CONECT      C11    3 C6   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 C10  S    C8
CONECT      S      4 C9   O3   O2   O1
CONECT      O3     1 S
CONECT      O2     2 S    H12
CONECT      O1     1 S
CONECT      C8     3 C9   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      H1     1 N
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C12
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C10
CONECT      H9     1 C8
CONECT      H10    1 C7
CONECT      H11    1 O5
CONECT      H12    1 O2
END   
HET    5J5             39
HETNAM     5J5 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]
HETNAM   2 5J5 benzenesulfonic acid
FORMUL      5J5    C14 H12 Cl1 N3 O7 S2

RESIDUE   5J6     48
CONECT      F1     1 C27
CONECT      C27    3 F1   C26  C28
CONECT      C26    3 C27  C25  H1
CONECT      C25    3 C26  BR1  C24
CONECT      BR1    1 C25
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C24  H3
CONECT      C24    3 C25  C29  C6
CONECT      C6     3 C24  N5   C7
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C15  N3
CONECT      C15    3 C4   S19  N16
CONECT      S19    2 C15  C18
CONECT      C18    3 S19  C17  H4
CONECT      C17    3 C18  N16  H5
CONECT      N16    2 C15  C17
CONECT      N3     2 C4   C2
CONECT      C7     3 C6   C20  C2
CONECT      C20    3 C7   O22  O21
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  H6   H7   H8
CONECT      O21    1 C20
CONECT      C2     3 N3   C7   C1
CONECT      C1     4 C2   N9   H9   H10
CONECT      N9     3 C1   C14  C10
CONECT      C14    4 N9   C13  H12  H13
CONECT      C13    4 C14  O12  H14  H15
CONECT      O12    2 C13  C11
CONECT      C11    4 O12  C10  H16  H17
CONECT      C10    4 N9   C11  H18  H19
CONECT      H1     1 C26
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
END   
HET    5J6             48
HETSYN     5J6 NVR10-001E2
HETNAM     5J6 methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmeth
HETNAM   2 5J6 yl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
FORMUL      5J6    C20 H18 Br1 F1 N4 O3 S1

RESIDUE   5J7     92
CONECT      C01    3 C02  C12 H011
CONECT      C02    3 C01  O03  C05
CONECT      O03    2 C02  H04
CONECT      C05    3 C02  O06  C08
CONECT      O06    2 C05  H07
CONECT      C08    3 C05  O09  C11
CONECT      O09    2 C08  H10
CONECT      C11    3 C08  C12 H111
CONECT      C12    3 C01  C11  C13
CONECT      C13    3 C12  O14  C27
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C24
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  O18  C20
CONECT      O18    2 C17  H19
CONECT      C20    3 C17  C21 H201
CONECT      C21    3 C20  O22  C24
CONECT      O22    2 C21  H23
CONECT      C24    3 C15  C21  C25
CONECT      C25    3 C24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C13  C25  O28
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  O30  C39 H291
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32  C33 H311
CONECT      C32    4 C31 H322 H321 H323
CONECT      C33    4 C31  O34  C36 H331
CONECT      O34    2 C33  H35
CONECT      C36    4 C33  O37  C39 H361
CONECT      O37    2 C36  H38
CONECT      C39    4 C29  C36  O40 H391
CONECT      O40    2 C39  C41
CONECT      C41    4 O40  O42  C43 H411
CONECT      O42    2 C41  C52
CONECT      C43    4 C41  O44  C46 H431
CONECT      O44    2 C43  H45
CONECT      C46    4 C43  O47  C49 H461
CONECT      O47    2 C46  H48
CONECT      C49    4 C46  O50  C52 H491
CONECT      O50    2 C49  H51
CONECT      C52    4 O42  C49  C53 H521
CONECT      C53    4 C52  O54 H531 H532
CONECT      O54    2 C53  C55
CONECT      C55    3 O54  O56  C57
CONECT      O56    1 C55
CONECT      C57    3 C55  C58 H571
CONECT      C58    3 C57  C59 H581
CONECT      C59    3 C58  C60  C68
CONECT      C60    3 C59  C61 H601
CONECT      C61    3 C60  O62  C64
CONECT      O62    2 C61  H63
CONECT      C64    3 C61  O65  C67
CONECT      O65    2 C64  H66
CONECT      C67    3 C64  C68 H671
CONECT      C68    3 C59  C67 H681
CONECT     H011    1 C01
CONECT      H04    1 O03
CONECT      H07    1 O06
CONECT      H10    1 O09
CONECT     H111    1 C11
CONECT     H161    1 C16
CONECT      H19    1 O18
CONECT     H201    1 C20
CONECT      H23    1 O22
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT      H35    1 O34
CONECT     H361    1 C36
CONECT      H38    1 O37
CONECT     H391    1 C39
CONECT     H411    1 C41
CONECT     H431    1 C43
CONECT      H45    1 O44
CONECT     H461    1 C46
CONECT      H48    1 O47
CONECT     H491    1 C49
CONECT      H51    1 O50
CONECT     H521    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H571    1 C57
CONECT     H581    1 C58
CONECT     H601    1 C60
CONECT      H63    1 O62
CONECT      H66    1 O65
CONECT     H671    1 C67
CONECT     H681    1 C68
END   
HET    5J7             92
HETNAM     5J7 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chrom
HETNAM   2 5J7 en-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)p
HETNAM   3 5J7 rop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyrano
HETNAM   4 5J7 side
FORMUL      5J7    C36 H36 O20

RESIDUE   5J8     80
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NBU    3 CBT  H2   H3
CONECT      CBT    3 NBU  OBV  CBR
CONECT      OBV    1 CBT
CONECT      CBR    3 CBT  CBQ  CBS
CONECT      CBQ    3 CBR  NBP  H5
CONECT      CBS    4 CBR  CBN  H7   H8
CONECT      CBN    4 CBS  CBO  H9   H4
CONECT      CBO    4 CBN  NBP  H10  H6
CONECT      NBP    3 CBQ  CBO  CBM
CONECT      CBM    4 NBP  OBG  CBF  H11
CONECT      OBG    2 CBM  CBH
CONECT      CBF    4 CBM  OBI  CBE  H12
CONECT      OBI    2 CBF  H13
CONECT      CBE    4 CBF  OBJ  CBH  H14
CONECT      OBJ    2 CBE  H15
CONECT      CBH    4 OBG  CBE  CBK  H16
CONECT      CBK    4 CBH  OBL  H17  H18
CONECT      OBL    2 CBK  PAA
CONECT      PAA    4 OBL  OAC  OAB  OAD
CONECT      OAC    1 PAA
CONECT      OAB    2 PAA  H19
CONECT      OAD    2 PAA  PAE
CONECT      PAE    4 OAD  OAG  OAF  O5'
CONECT      OAG    1 PAE
CONECT      OAF    2 PAE  H20
CONECT      O5'    2 PAE  C5'
CONECT      C5'    4 O5'  C4'  H21  H22
CONECT      C4'    4 C5'  O4'  C3'  H23
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H24
CONECT      O3'    2 C3'  H25
CONECT      C2'    4 C3'  O2'  C1'  H26
CONECT      O2'    2 C2'  P2'
CONECT      P2'    4 O2'  OP1  OP3  OP2
CONECT      OP1    2 P2'  H27
CONECT      OP3    1 P2'
CONECT      OP2    2 P2'  H28
CONECT      C1'    4 O4'  C2'  N9   H29
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H30
CONECT      N6     3 C6   H31  H32
CONECT      H1     1 C8
CONECT      H2     1 NBU
CONECT      H3     1 NBU
CONECT      H5     1 CBQ
CONECT      H7     1 CBS
CONECT      H8     1 CBS
CONECT      H9     1 CBN
CONECT      H10    1 CBO
CONECT      H11    1 CBM
CONECT      H12    1 CBF
CONECT      H13    1 OBI
CONECT      H14    1 CBE
CONECT      H15    1 OBJ
CONECT      H16    1 CBH
CONECT      H17    1 CBK
CONECT      H18    1 CBK
xxCONECT      H19    1 OAB
xxCONECT      H20    1 OAF
CONECT      H21    1 C5'
CONECT      H22    1 C5'
CONECT      H23    1 C4'
CONECT      H24    1 C3'
CONECT      H25    1 O3'
CONECT      H26    1 C2'
xxCONECT      H27    1 OP1
xxCONECT      H28    1 OP2
CONECT      H29    1 C1'
CONECT      H30    1 C2
CONECT      H31    1 N6
CONECT      H32    1 N6
CONECT      H4     1 CBN
CONECT      H6     1 CBO
END   
HET    5J8             80
HETNAM     5J8 [[(2R,3S,4R,5R)-5-(5-aminocarbonyl-3,4-dihydro-2H-pyrid
HETNAM   2 5J8 in-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-
HETNAM   3 5J8 phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxid
HETNAM   4 5J8 anyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phospha
HETNAM   5 5J8 te
FORMUL      5J8    C21 H32 N7 O17 P3

RESIDUE   5J9     51
CONECT      C4     3 C5   N3   N9
CONECT      C14    3 C13  N10  H1
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H2
CONECT      C13    3 C14  C15  N12
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      O2T    1 C2T
CONECT      C2T    3 O2T  N3T  N1T
CONECT      N3T    2 C2T  C4T
CONECT      C4T    3 N3T  N4T  C5T
CONECT      N4T    3 C4T  H3   H4
CONECT      C5T    3 C4T  C6T  H5
CONECT      C6T    3 C5T  N1T  H6
CONECT      N1T    3 C2T  C6T  C15
CONECT      C15    4 C13  N1T  H7   H8
CONECT      N12    2 C13  N11
CONECT      N11    2 N12  N10
CONECT      N10    3 C14  N11  C3'
CONECT      C3'    4 N10  C2'  C4'  H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C4'    4 C3'  C5'  O4'  H12
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      O5'    2 C5'  H15
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H16
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H17
CONECT      N6     3 C6   H18  H19
CONECT      H1     1 C14
CONECT      H2     1 C8
CONECT      H3     1 N4T
CONECT      H4     1 N4T
CONECT      H5     1 C5T
CONECT      H6     1 C6T
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C4'
CONECT      H13    1 C5'
CONECT      H14    1 C5'
CONECT      H15    1 O5'
CONECT      H16    1 C1'
CONECT      H17    1 C2
CONECT      H18    1 N6
CONECT      H19    1 N6
END   
HET    5J9             51
HETNAM     5J9 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,
HETNAM   2 5J9 3-triazol-1-yl}-3'-deoxyadenosine
FORMUL      5J9    C17 H19 N11 O4

RESIDUE   5JA     76
CONECT      N3     2 C7   C2
CONECT      C5     3 C8   N6   H1
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C5   C7   C9
CONECT      C10    4 C13  C9   H2   H3
CONECT      C13    3 C10  C12  N14
CONECT      C17    4 N16  C18  H4   H5
CONECT      C20    3 C21  C1   H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C1   C23  H9
CONECT      C26    4 C9   H10  H11  H12
CONECT      C28    3 C27  C29  H13
CONECT      C1     3 C20  C24  C11
CONECT      C2     3 N3   N4   N6
CONECT      N4     3 C2   C29  H14
CONECT      N6     2 C5   C2
CONECT      C9     4 C8   C10  C26  H15
CONECT      C11    3 C1   C12  N15
CONECT      C12    3 C7   C13  C11
CONECT      N14    2 C13  N15
CONECT      N15    3 C11  N14  C25
CONECT      N16    3 C17  C31  C35
CONECT      C18    4 C17  N19  H17  H18
CONECT      N19    3 C18  C27  N30
CONECT      C23    3 C22  C24  H19
CONECT      C25    4 N15  H20  H21  H22
CONECT      C27    3 C28  N19  H23
CONECT      C29    3 C28  N4   N30
CONECT      N30    2 N19  C29
CONECT      C31    4 N16  C32  H24  H25
CONECT      C32    4 C31  N33  H26  H27
CONECT      N33    3 C32  C34  C36
CONECT      C34    4 N33  C35  H29  H30
CONECT      C35    4 N16  C34  H31  H32
CONECT      C36    4 N33  C37  H33  H34
CONECT      C37    4 C36  O38  H35  H36
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  H37  H38  H39
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 N4
CONECT      H15    1 C9
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C39
CONECT      H38    1 C39
CONECT      H39    1 C39
END   
HET    5JA             76
HETNAM     5JA (5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1
HETNAM   2 5JA H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-py
HETNAM   3 5JA razolo[3,4-h]quinazolin-2-amine
FORMUL      5JA    C29 H37 N9 O1

RESIDUE   5JB    153
CONECT      O17    1 C38
CONECT      C38    3 O17  C37  C39
CONECT      C37    3 C38  C36  H37
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42  C36  C43
CONECT      C42    4 C41 H421 H422 H423
CONECT      C36    3 C37  C41  C35
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C43    4 C41  C33  C44  H43
CONECT      C33    4 C34  C43  C32  H33
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47  C32  C29
CONECT      C47    4 C46 H471 H472 H473
CONECT      C32    4 C33  C46  C31  H32
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C46  C30  C1   H29
CONECT      C1     4 C29  C    C2   H1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C7     3 C5   O    S1P
CONECT      O      1 C7
CONECT      S1P    2 C7   C2P
CONECT      C2P    4 S1P  C3P H2P1 H2P2
CONECT      C3P    4 C2P  N4P H3P1 H3P2
CONECT      N4P    3 C3P  C5P  H4P
CONECT      O5P    1 C5P
CONECT      C5P    3 N4P  O5P  C6P
CONECT      C6P    4 C5P  C7P H6P1 H6P2
CONECT      C7P    4 C6P  N8P H7P1 H7P2
CONECT      N8P    3 C7P  C9P  H8P
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP  HA
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP HDP1 HDP2 HDP3
CONECT      CEP    4 CBP HEP1 HEP2 HEP3
CONECT      CCP    4 CBP  O6A HCP1 HCP2
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    2 P2A  H4A
CONECT      O5A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  H2A
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O9A  O8A  O7A
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  H8A
CONECT      O7A    2 P3B  H7A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  HB
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  HD
CONECT      C8A    3 N9A  N7A  HC
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N1A    2 C2A  C6A
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H43    1 C43
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 C33
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H32    1 C32
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H1     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT      H4P    1 N4P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      H8P    1 N8P
CONECT      HAP    1 CAP
CONECT      HA     1 OAP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HDP3    1 CDP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
CONECT     HCP1    1 CCP
CONECT     HCP2    1 CCP
xxCONECT      H4A    1 O4A
xxCONECT      H2A    1 O2A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
xxCONECT      H8A    1 O8A
xxCONECT      H7A    1 O7A
CONECT      HB     1 O2B
CONECT      H1B    1 C1B
CONECT      HC     1 C8A
CONECT      HD     1 C2A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
END   
HET    5JB            153
HETNAM     5JB (25S)-3-oxocholest-4-en-26-oyl-CoA
FORMUL      5JB    C48 H76 N7 O18 P3 S1

RESIDUE   5JC     13
CONECT      CL1    1 CAI
CONECT      CAI    3 CL1  CAF  CAG
CONECT      CAF    3 CAI  CAH  H1
CONECT      CAH    3 CAF  CL2  CAE
CONECT      CL2    1 CAH
CONECT      CAE    3 CAH  CAD  H2
CONECT      CAD    3 CAE  CAG  H3
CONECT      CAG    3 CAI  CAD  OAA
CONECT      OAA    2 CAG  H4
CONECT      H1     1 CAF
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 OAA
END   
HET    5JC             13
HETNAM     5JC 2,4-dichlorophenol
FORMUL      5JC    C6 H4 Cl2 O1

RESIDUE   5JD     13
CONECT      CAF    3 CAI  CAG  H1
CONECT      CAI    3 CAF  CL1  CAH
CONECT      CL1    1 CAI
CONECT      CAH    3 CAI  CL2  CAE
CONECT      CL2    1 CAH
CONECT      CAE    3 CAH  CAD  H2
CONECT      CAD    3 CAE  CAG  H3
CONECT      CAG    3 CAF  CAD  OAA
CONECT      OAA    2 CAG  H4
CONECT      H1     1 CAF
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 OAA
END   
HET    5JD             13
HETNAM     5JD 3,4-dichlorophenol
FORMUL      5JD    C6 H4 Cl2 O1

RESIDUE   5JE     22
CONECT      C1     3 N2   N3   N4
CONECT      N2     3 C1   C5   C6
CONECT      N3     3 C1   C7   H3
CONECT      N4     2 C1   C8
CONECT      C5     3 N2   C9   H5
CONECT      C6     3 N2   N10  H6
CONECT      C7     3 N3   C8   C11
CONECT      C8     3 N4   C7   C12
CONECT      C9     3 C5   N10  H9
CONECT      N10    2 C6   C9
CONECT      C11    3 C7   C13  H11
CONECT      C12    3 C8   C14  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C12  C13  H14
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    5JE             22
HETNAM     5JE 2-IMIDAZOL-1-YL-1H-BENZIMIDAZOLE
FORMUL      5JE    C10 H8 N4

RESIDUE   5JF     13
CONECT      CL1    1 CAI
CONECT      CAI    3 CL1  CAH  CAG
CONECT      CAH    3 CAI  CL2  CAF
CONECT      CL2    1 CAH
CONECT      CAF    3 CAH  CAD  H1
CONECT      CAD    3 CAF  CAE  H2
CONECT      CAE    3 CAD  CAG  H3
CONECT      CAG    3 CAI  CAE  OAA
CONECT      OAA    2 CAG  H4
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 OAA
END   
HET    5JF             13
HETNAM     5JF 2,3-dichlorophenol
FORMUL      5JF    C6 H4 Cl2 O1

RESIDUE   5JG     52
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C8   O2   C4
CONECT      C7     3 C8   C6   H4
CONECT      C8     3 C3   C7   O9
CONECT      C10    4 O9   H5   H6   H7
CONECT      C12    3 C5   N13  N16
CONECT      C14    3 C15  N13  N20
CONECT      C15    3 C14  N16  C17
CONECT      C19    3 C18  N20  H8
CONECT      C22    4 N21  C23  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      N26    3 C27  C25  H13
CONECT      C27    4 N26  C28  H15  H16
CONECT      O2     2 C1   C3
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C12  C4   C6
CONECT      C6     3 C7   C5   F11
CONECT      O9     2 C8   C10
CONECT      F11    1 C6
CONECT      N13    3 C12  C14  H18
CONECT      N16    2 C12  C15
CONECT      C17    3 C15  C18  N21
CONECT      C18    3 C19  C17  CL
CONECT      N20    2 C14  C19
CONECT      CL     1 C18
CONECT      N21    3 C22  C17  H20
CONECT      C23    4 C22  C24  C28  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      C28    4 C27  C23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 N26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C4
CONECT      H18    1 N13
CONECT      H20    1 N21
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C28
CONECT      H25    1 C28
END   
HET    5JG             52
HETNAM     5JG 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-
HETNAM   2 5JG 4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
FORMUL      5JG    C20 H23 Cl1 F1 N5 O2

RESIDUE   5JH     96
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C20  N16  O42
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    4 C14  C19  H13  H14
CONECT      C22    4 C19  C23  C24  H15
CONECT      C23    4 C22  C25  O29  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H23  H24  H25
CONECT      C36    4 O34  H26  H27  H28
CONECT      C37    4 O15  H29  H30  H31
CONECT      C38    4 C25  H32  H33  H34
CONECT      C39    3 C40  O30  O41
CONECT      C40    4 C39  C43  H35  H36
CONECT      C43    4 C40  C44  H37  H38
CONECT      C44    4 C43  C45  H39  H40
CONECT      C45    4 C44  C46  H41  H42
CONECT      C46    4 C45  C47  H43  H44
CONECT      C47    4 C46  H45  H46  H47
CONECT      N16    3 C14  C17  H48
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  C39
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT      O41    1 C39
CONECT      O42    2 C14  H49
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C43
CONECT      H38    1 C43
CONECT      H39    1 C44
CONECT      H40    1 C44
CONECT      H41    1 C45
CONECT      H42    1 C45
CONECT      H43    1 C46
CONECT      H44    1 C46
CONECT      H45    1 C47
CONECT      H46    1 C47
CONECT      H47    1 C47
CONECT      H48    1 N16
CONECT      H49    1 O42
END   
HET    5JH             96
HETNAM     5JH (1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-1
HETNAM   2 5JH 2,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dio
HETNAM   3 5JH xa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa
HETNAM   4 5JH -10(26),11,13,16,18-pentaen-6-yl heptanoate
FORMUL      5JH    C35 H49 Cl1 N2 O9

RESIDUE   5JJ     42
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N24
CONECT      C12    3 C13  C17  N11
CONECT      C13    3 C12  C14  CL2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  CL1
CONECT      C20    4 C21  N11  H6   H7
CONECT      C21    2 C20  C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  C25  H8   H9
CONECT      C25    4 C23  H10  H11  H12
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   H13
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C5   C9   H15
CONECT      N11    3 C12  C20  C8
CONECT      CL1    1 C17
CONECT      CL2    1 C13
CONECT      N24    3 C3   H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 N24
CONECT      H17    1 N24
END   
HET    5JJ             42
HETNAM     5JJ N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinolin
HETNAM   2 5JJ e-4,6-diamine
FORMUL      5JJ    C20 H17 Cl2 N3

RESIDUE   5JK     75
CONECT      C18    4 C13  H1   H2   H3
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11  H4   H5
CONECT      C11    4 C12  C9   H6   H7
CONECT      C9     4 C11  C10  C8   H8
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10  H9   H10  H11
CONECT      C1     4 C10  C2   H12  H13
CONECT      C2     4 C1   C3   H14  H15
CONECT      C3     4 C2   O1   C4   H16
CONECT      O1     2 C3   H17
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H21
CONECT      C7     4 C6   O2   C8   H23
CONECT      O2     2 C7   H24
CONECT      C8     4 C9   C7   C14  H25
CONECT      C14    4 C13  C8   C15  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C13  C16  C20  H31
CONECT      C20    4 C17  C21  C22  H32
CONECT      C21    4 C20  H33  H34  H35
CONECT      C22    4 C20  C23  H36  H37
CONECT      C23    4 C22  C24  H38  H39
CONECT      C24    4 C23  C25  H40  H41
CONECT      C25    4 C24  C27  C26  H42
CONECT      C27    4 C25  H43  H44  H45
CONECT      C26    4 C25  H46  H47  H48
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 O1
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H21    1 C6
CONECT      H23    1 C7
CONECT      H24    1 O2
CONECT      H25    1 C8
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C21
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C24
CONECT      H41    1 C24
CONECT      H42    1 C25
CONECT      H43    1 C27
CONECT      H44    1 C27
CONECT      H45    1 C27
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C26
END   
HET    5JK             75
HETSYN     5JK (3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
HETNAM     5JK 7alpha-hydroxycholesterol
FORMUL      5JK    C27 H46 O2

RESIDUE   5JL     16
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   S8   N9
CONECT      N1     3 C6   C2   H1
CONECT      N3     3 C4   C2   H2
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   H3
CONECT      S8     1 C8
CONECT      N9     3 C4   C8   H4
CONECT      C2     3 N1   N3   S2
CONECT      S2     1 C2
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N7
CONECT      H4     1 N9
END   
HET    5JL             16
HETNAM     5JL 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
FORMUL      5JL    C5 H4 N4 O1 S2

RESIDUE   5JM     58
CONECT      N14    3 C15  C5   H47
CONECT      C18    3 C17  C19  C35
CONECT      C17    3 C18  C16  H49
CONECT      C16    3 C17  C15  H48
CONECT      C15    3 N14  C16  C20
CONECT      C19    3 C18  C20  H50
CONECT      C20    3 C15  C19  H51
CONECT      C21    3 C22  C1   H52
CONECT      C22    3 C21  C23  H53
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  N30
CONECT      C11    3 C12  C10  H45
CONECT      C12    3 C11  C7   H46
CONECT      C27    3 C26  C28  CL2
CONECT      C1     3 C21  N2   O3
CONECT      N2     3 C1   C4   H38
CONECT      O3     1 C1
CONECT      C4     4 N2   C5   C6   H39
CONECT      C5     3 N14  C4   O13
CONECT      C6     4 C4   C7   H41  H40
CONECT      C7     3 C12  C6   C8
CONECT      C8     3 C7   C9   H42
CONECT      C9     3 C8   C10  H43
CONECT      C10    3 C11  C9   H44
CONECT      O13    1 C5
CONECT      C25    3 C24  C26  H54
CONECT      C26    3 C27  C25  H55
CONECT      C28    3 C23  C27  H56
CONECT      CL2    1 C27
CONECT      N30    3 C24  C31  N34
CONECT      C31    3 N30  N32  H57
CONECT      N32    2 C31  N33
CONECT      N33    2 N32  N34
CONECT      N34    2 N30  N33
CONECT      C35    3 C18  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H58
CONECT      H47    1 N14
CONECT      H49    1 C17
CONECT      H48    1 C16
CONECT      H50    1 C19
CONECT      H51    1 C20
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H45    1 C11
CONECT      H46    1 C12
CONECT      H38    1 N2
CONECT      H39    1 C4
CONECT      H41    1 C6
CONECT      H40    1 C6
CONECT      H42    1 C8
CONECT      H43    1 C9
CONECT      H44    1 C10
CONECT      H54    1 C25
CONECT      H55    1 C26
CONECT      H56    1 C28
CONECT      H57    1 C31
CONECT      H58    1 O37
END   
HET    5JM             58
HETNAM     5JM 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop
HETNAM   2 5JM -2-enoyl}-L-phenylalanyl)amino]benzoic acid
FORMUL      5JM    C26 H21 Cl1 N6 O4

RESIDUE   5JN     57
CONECT      C1     4 C5   H1   H2   H3
CONECT      C6     3 C5   C7   H4
CONECT      C5     3 C1   C6   C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C8   N9
CONECT      C2     4 C7   H6   H7   H8
CONECT      C13    3 C18  C12  C14
CONECT      C21    4 C20  H9   H10  H11
CONECT      C20    4 C21  O19  C22  C23
CONECT      C18    3 C13  C17  H12
CONECT      C17    3 C18  C16  H13
CONECT      O30    1 N29
CONECT      C7     3 C6   C2   C8
CONECT      C8     3 C3   C7   H14
CONECT      N9     3 C3   C10  H15
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C13  C10  H16  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C17  C15  O19
CONECT      O19    2 C20  C16
CONECT      C22    4 C20  H20  H21  H22
CONECT      C23    3 C20  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27  H23  H24
CONECT      C27    4 C26  O28  H25  H26
CONECT      O28    2 C27  N29
CONECT      N29    3 O30  O28  O31
CONECT      O31    1 N29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C8
CONECT      H15    1 N9
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
END   
HET    5JN             57
HETNAM     5JN 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2
HETNAM   2 5JN -oxoethyl}phenoxy)-2-methylpropanoate
FORMUL      5JN    C22 H26 N2 O7

RESIDUE   5JO     42
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  C6'
CONECT      C1'    4 O4'  C2'  N9   H7
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H9   H10
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H11
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H13
CONECT      C6'    4 O2'  C7'  H14  H15
CONECT      C7'    2 C6'  C8'
CONECT      C8'    2 C7'  H16
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 C1'
CONECT      H8     1 C8
CONECT      H9     1 N6
CONECT      H10    1 N6
CONECT      H11    1 C2
xxCONECT      H13    1 OP2
CONECT      H14    1 C6'
CONECT      H15    1 C6'
CONECT      H16    1 C8'
CONECT      OP3    2 P    H12
xxCONECT      H12    1 OP3
END   
HET    5JO             42
HETSYN     5JO 2'-Propargyl-Adenosine
HETNAM     5JO 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
FORMUL      5JO    C13 H16 N5 O7 P1

RESIDUE   5JP     17
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      N      3 CA   CN   H
CONECT      CN     4 N    H7   H8   H9
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      H      1 N
CONECT      H7     1 CN
CONECT      H8     1 CN
CONECT      H9     1 CN
CONECT      HXT    1 OXT
END   
HET    5JP             17
HETNAM     5JP N-methyl-L-serine
FORMUL      5JP    C4 H9 N1 O3

RESIDUE   5JQ     16
CONECT      C2     3 N3   C1   N1
CONECT      C3     3 N2   O1   N1
CONECT      C4     3 N4   S1   N3
CONECT      C5     3 O2   N4   C1
CONECT      O2     1 C5
CONECT      N4     3 C4   C5   H1
CONECT      S1     1 C4
CONECT      N3     3 C2   C4   H2
CONECT      C1     3 C2   C5   N2
CONECT      N2     3 C3   C1   H3
CONECT      O1     1 C3
CONECT      N1     3 C2   C3   H4
CONECT      H1     1 N4
CONECT      H2     1 N3
CONECT      H3     1 N2
CONECT      H4     1 N1
END   
HET    5JQ             16
HETNAM     5JQ 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione
FORMUL      5JQ    C5 H4 N4 O2 S1

RESIDUE   5JR     88
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C10  C11  C23
CONECT      O1     2 C6   C8
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C11  C12
CONECT      O2     2 C4   C7
CONECT      C3     3 C2   C4   H2
CONECT      N3     2 C13  C14
CONECT      O3     1 C11
CONECT      C4     3 O2   C3   C5
CONECT      N4     2 C10  C14
CONECT      O4     1 C21
CONECT      C5     3 C4   C6   H3
CONECT      N5     3 C14  C18  H4
CONECT      O5     1 C31
CONECT      C6     3 C1   O1   C5
CONECT      N6     3 C19  C21  H5
CONECT      C7     4 O2   H6   H7   H8
CONECT      N7     3 C25  C27  C30
CONECT      C8     4 O1   H10  H11  H12
CONECT      N8     3 C28  C29  C31
CONECT      C9     3 C10  C12  C13
CONECT      C10    3 N1   N4   C9
CONECT      C11    3 N1   N2   O3
CONECT      C12    4 N2   C9   H13  H14
CONECT      C13    3 N3   C9   H15
CONECT      C14    3 N3   N4   N5
CONECT      C15    3 C16  C20  H16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 N5   C17  C19
CONECT      C19    3 N6   C18  C20
CONECT      C20    3 C15  C19  H19
CONECT      C21    3 O4   N6   C22
CONECT      C22    4 C21  C26  H20  H21
CONECT      C23    4 N1   C24  H22  H23
CONECT      C24    4 C23  C25  H24  H25
CONECT      C25    4 N7   C24  H26  H27
CONECT      C26    4 C22  H28  H29  H30
CONECT      C27    4 N7   C28  H31  H32
CONECT      C28    4 N8   C27  H33  H34
CONECT      C29    4 N8   C30  H35  H36
CONECT      C30    4 N7   C29  H37  H38
CONECT      C31    3 O5   N8   C32
CONECT      C32    4 C31  C33  H39  H40
CONECT      C33    4 C32  H41  H42  H43
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 N5
CONECT      H5     1 N6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C20
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C33
END   
HET    5JR             88
HETNAM     5JR N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-
HETNAM   2 5JR propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrim
HETNAM   3 5JR idin-7-yl]amino]phenyl]propanamide
FORMUL      5JR    C33 H42 N8 O5

RESIDUE   5JS     88
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C20  N16
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    4 C14  C19  H13  H14
CONECT      C22    4 C19  C23  C24  H15
CONECT      C23    4 C22  C25  O29  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H23  H24  H25
CONECT      C36    4 O34  H26  H27  H28
CONECT      C37    4 O15  H29  H30  H31
CONECT      C38    4 C25  H32  H33  H34
CONECT      C39    3 C40  O30  O41
CONECT      C40    4 C39  C42  H35  H36
CONECT      C42    3 C40  C43  C47
CONECT      C43    3 C42  C44  H37
CONECT      C44    3 C43  C45  H38
CONECT      C45    3 C44  C46  H39
CONECT      C46    3 C45  C47  H40
CONECT      C47    3 C42  C46  H41
CONECT      N16    2 C14  C17
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  C39
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT      O41    1 C39
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C43
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C46
CONECT      H41    1 C47
END   
HET    5JS             88
HETNAM     5JS (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-
HETNAM   2 5JS 2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazate
HETNAM   3 5JS tracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,1
HETNAM   4 5JS 6,18,21-hexaen-6-yl phenylacetate
FORMUL      5JS    C36 H41 Cl1 N2 O8

RESIDUE   5JT     31
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N10  N1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N3   N7
CONECT      C8     3 N7   C9   H2
CONECT      N10    3 C4   C11  C15
CONECT      C11    4 N10  C12  H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  N16  H9
CONECT      N1     2 C2   C4
CONECT      N3     2 C2   C6
CONECT      N7     3 C6   C8   H10
CONECT      C9     3 C5   C8   H11
CONECT      C15    4 N10  C14  H12  H13
CONECT      N16    3 C14  H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 N7
CONECT      H11    1 C9
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N16
CONECT      H15    1 N16
END   
HET    5JT             31
HETNAM     5JT (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ami
HETNAM   2 5JT ne
FORMUL      5JT    C11 H15 N5

RESIDUE   5JU     81
CONECT      C1     3 C45  N2   C6
CONECT      C3     3 N2   C4   H1
CONECT      C41    4 C40  N44  H2   H3
CONECT      C43    4 N35  H4   H5   H6
CONECT      C45    4 C1   H7   H8   H9
CONECT      C11    3 C16  C7   H10
CONECT      C12    3 C13  C6   C7
CONECT      C13    3 C12  S14  CL
CONECT      C16    3 C11  C10  N17
CONECT      C18    3 N17  O19  N44
CONECT      C20    3 C21  C25  C26
CONECT      C21    3 C20  N22  N28
CONECT      C23    3 N22  N24  H11
CONECT      C25    3 C20  N24  N29
CONECT      C26    4 C20  C27  H12  H13
CONECT      C27    3 C26  N28  H14
CONECT      C30    4 N29  C31  H15  H16
CONECT      N2     2 C1   C3
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C1   C12  C5
CONECT      C7     3 C11  C12  C8
CONECT      C8     3 C7   C9   S14
CONECT      C9     3 C8   C10  H19
CONECT      C10    3 C16  C9   H20
CONECT      S14    2 C13  C8
CONECT      CL     1 C13
CONECT      N17    3 C16  C18  H21
CONECT      O19    1 C18
CONECT      N22    2 C21  C23
CONECT      N24    2 C23  C25
CONECT      N28    2 C21  C27
CONECT      N29    3 C25  C30  C34
CONECT      C31    4 C30  C32  H22  H23
CONECT      C32    4 C31  C33  H24  H25
CONECT      C33    4 C32  C34  N35  H26
CONECT      C34    4 N29  C33  H27  H28
CONECT      N35    3 C43  C33  C36
CONECT      C36    4 N35  C37  H30  H31
CONECT      C37    4 C36  C38  H32  H33
CONECT      C38    4 C37  N39  H34  H35
CONECT      N39    3 C38  C40  H36
CONECT      C40    3 C41  N39  O42
CONECT      O42    1 C40
CONECT      N44    3 C41  C18  H37
CONECT      H1     1 C3
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C43
CONECT      H5     1 C43
CONECT      H6     1 C43
CONECT      H7     1 C45
CONECT      H8     1 C45
CONECT      H9     1 C45
CONECT      H10    1 C11
CONECT      H11    1 C23
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 N17
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C38
CONECT      H36    1 N39
CONECT      H37    1 N44
END   
HET    5JU             81
HETNAM     5JU N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophe
HETNAM   2 5JU n-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d
HETNAM   3 5JU ]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
FORMUL      5JU    C32 H36 Cl1 N9 O2 S1

RESIDUE   5JV     40
CONECT      OA     1 CA
CONECT      CA     3 OA   OB   CB
CONECT      OB     2 CA   H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H5
CONECT      CD     3 CG   CE   N2
CONECT      CE     3 CD   H6   H7
CONECT      N2     2 CD   C4A
CONECT      C4A    3 N2   C4   H8
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H9
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H10  H11  H12
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H13
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   O4P  H14  H15
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O3P  O1P  O2P
CONECT      O3P    1 P
CONECT      O1P    2 P    H16
CONECT      O2P    2 P    H17
CONECT      H1     1 OB
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CE
CONECT      H7     1 CE
CONECT      H8     1 C4A
CONECT      H9     1 O3
CONECT      H10    1 C2A
CONECT      H11    1 C2A
CONECT      H12    1 C2A
CONECT      H13    1 C6
CONECT      H14    1 C5A
CONECT      H15    1 C5A
xxCONECT      H16    1 O1P
xxCONECT      H17    1 O2P
END   
HET    5JV             40
HETNAM     5JV 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr
HETNAM   2 5JV idin-4-yl}methylidene)amino]pent-4-enoic acid
FORMUL      5JV    C13 H17 N2 O7 P1

RESIDUE   5JW     30
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C15  C17
CONECT      C15    3 C16  C13  H1
CONECT      C17    3 C16  C18  H2
CONECT      C18    3 C17  C12  H3
CONECT      C12    3 C18  C02  C13
CONECT      C02    3 C12  C01  C03
CONECT      C01    3 C02  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C13    3 C15  C12  C14
CONECT      C14    3 C13  C03  N14
CONECT      C03    3 C02  C14  C04
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C06  C04  CL2
CONECT      CL2    1 C05
CONECT      N14    2 C14  O29
CONECT      O29    2 N14  CB5
CONECT      CB5    4 O29  CA1  H7   H8
CONECT      CA1    3 CB5  OA2  OA3
CONECT      OA2    2 CA1  H9
CONECT      OA3    1 CA1
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C01
CONECT      H5     1 C06
CONECT      H6     1 C04
CONECT      H7     1 CB5
CONECT      H8     1 CB5
CONECT      H9     1 OA2
END   
HET    5JW             30
HETNAM     5JW {[(2,7-dichloro-9H-fluoren-9-ylidene)amino]oxy}acetic a
HETNAM   2 5JW cid
FORMUL      5JW    C15 H9 Cl2 N1 O3

RESIDUE   5JX     44
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C23
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C21
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  C20  H15
CONECT      C18    4 C17  F19  H16  H17
CONECT      F19    1 C18
CONECT      C20    4 C17  C21  H18  H19
CONECT      C21    4 C14  C20  H20  H21
CONECT      C22    3 C05  C23  H22
CONECT      C23    3 C02  C22  H23
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    5JX             44
HETNAM     5JX 4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diph
HETNAM   2 5JX enol
FORMUL      5JX    C20 H21 F1 O2

RESIDUE   5JY     47
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C23
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C21
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  C20  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  H18  H19  H20
CONECT      C20    4 C17  C21  H21  H22
CONECT      C21    4 C14  C20  H23  H24
CONECT      C22    3 C05  C23  H25
CONECT      C23    3 C02  C22  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
END   
HET    5JY             47
HETNAM     5JY 4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol
FORMUL      5JY    C21 H24 O2

RESIDUE   5JZ     87
CONECT      C4     4 N41  H4   H4A  H4B
CONECT      C5     3 C6   C7   H5
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C23  H7
CONECT      C8     3 C6   C25  H8
CONECT      C10    3 C22  C11  C33
CONECT      C13    3 C21  C27  H13
CONECT      C15    3 N37  N43  H15
CONECT      C17    4 C16  C23  H17 H17A
CONECT      C20    4 C21  C36  H20 H20A
CONECT      C21    3 C13  C20  C9
CONECT      C22    3 C10  C14  H22
CONECT      C24    3 C28  C11  N43
CONECT      C26    3 C12  C27  O49
CONECT      C28    3 C24  C14  N37
CONECT      C32    4 C1   H32 H32A H32B
CONECT      C2     4 C35  H2   H2A  H2B
CONECT      C3     4 C35  H3   H3A  H3B
CONECT      C9     3 C21  C12  H9
CONECT      C14    3 C22  C28  H14
CONECT      C12    3 C26  C9   H12
CONECT      C11    3 C10  C24  H11
CONECT      C16    4 C17  C18  H16 H16A
CONECT      C18    4 C16  N44  H18 H18A
CONECT      C19    4 C27  O48  H19 H19A
CONECT      C1     4 C32  O45  H1   H1A
CONECT      C23    3 C7   C17  C25
CONECT      C25    3 C8   C23  N44
CONECT      C27    3 C13  C26  C19
CONECT      C30    3 N40  N38  N42
CONECT      C31    3 N40  N39  N43
CONECT      C29    3 N38  N39  O45
CONECT      C36    4 C20  C34  N42  H36
CONECT      C33    3 C10  N44  O46
CONECT      C34    3 C36  N41  O47
CONECT      C35    4 C2   C3   O48  O49
CONECT      N37    2 C15  C28
CONECT      N40    2 C30  C31
CONECT      N38    2 C30  C29
CONECT      N39    2 C31  C29
CONECT      N41    3 C4   C34 HN41
CONECT      N42    3 C30  C36 HN42
CONECT      N43    3 C15  C24  C31
CONECT      N44    3 C18  C25  C33
CONECT      O46    1 C33
CONECT      O47    1 C34
CONECT      O48    2 C19  C35
CONECT      O49    2 C26  C35
CONECT      O45    2 C1   C29
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H36    1 C36
CONECT     HN41    1 N41
CONECT     HN42    1 N42
END   
HET    5JZ             87
HETNAM     5JZ N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-be
HETNAM   2 5JZ nzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-di
HETNAM   3 5JZ methyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
FORMUL      5JZ    C36 H38 N8 O5

RESIDUE   5K0     44
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C21
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C20
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  C19  H15
CONECT      C18    4 C17  H16  H17  H18
CONECT      C19    4 C17  C20  H19  H20
CONECT      C20    4 C14  C19  H21  H22
CONECT      C21    3 C05  C22  H23
CONECT      C22    3 C02  C21  H24
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
END   
HET    5K0             44
HETNAM     5K0 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol
FORMUL      5K0    C20 H22 O2

RESIDUE   5K1     45
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C23
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C21
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  S19  C21  H17
CONECT      S19    2 C18  C20
CONECT      C20    4 S19  H18  H19  H20
CONECT      C21    4 C14  C18  H21  H22
CONECT      C22    3 C05  C23  H23
CONECT      C23    3 C02  C22  H24
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
END   
HET    5K1             45
HETNAM     5K1 4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanedi
HETNAM   2 5K1 yl}diphenol
FORMUL      5K1    C20 H22 O2 S1

RESIDUE   5K2     45
CONECT      C01    4 C02  C10  H1   H21
CONECT      C02    4 C01  C03  H2   H3
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C03  C07  C09
CONECT      C09    4 C08  C10  H8   H9
CONECT      C10    3 C01  C09  C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O01  C16
CONECT      O01    2 C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  O02  C22
CONECT      O02    2 C21  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C18  C22  H20
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 O01
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 O02
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C01
END   
HET    5K2             45
HETNAM     5K2 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)di
HETNAM   2 5K2 phenol
FORMUL      5K2    C23 H20 O2

RESIDUE   5K3     27
CONECT      O2     2 C1   H2
CONECT      C1     4 O2   O    C2   H1
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   O1   C6
CONECT      O1     2 C7   HA
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      H2     1 O2
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HA     1 O1
CONECT      H6     1 C6
END   
HET    5K3             27
HETNAM     5K3 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
FORMUL      5K3    C10 H14 O3

RESIDUE   5K4     47
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C23
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C21
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  C21  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  H20  H21  H22
CONECT      C21    4 C14  C18  H23  H24
CONECT      C22    3 C05  C23  H25
CONECT      C23    3 C02  C22  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
END   
HET    5K4             47
HETNAM     5K4 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol
FORMUL      5K4    C21 H24 O2

RESIDUE   5K5     51
CONECT      C01    4 C02  C10  H1   H2
CONECT      C02    4 C01  C03  C07  H3
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C02  C06  C08  H12
CONECT      C08    4 C07  C09  H13  H14
CONECT      C09    4 C08  C10  H15  H16
CONECT      C10    3 C01  C09  C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  C15  H20
CONECT      C15    3 C14  O01  C16
CONECT      O01    2 C15  H21
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C12  C16  H23
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C18  C20  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C20  O02  C22
CONECT      O02    2 C21  H26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C18  C22  H28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 O01
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 O02
CONECT      H27    1 C22
CONECT      H28    1 C23
END   
HET    5K5             51
HETNAM     5K5 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethan
HETNAM   2 5K5 ediyl]diphenol
FORMUL      5K5    C23 H26 O2

RESIDUE   5K7     50
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C26
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C24
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  C23  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    3 C18  O20  O22
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  H18  H19  H20
CONECT      O22    1 C19
CONECT      C23    4 C17  C24  H21  H22
CONECT      C24    4 C14  C23  H23  H24
CONECT      C25    3 C05  C26  H25
CONECT      C26    3 C02  C25  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    5K7             50
HETNAM     5K7 methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}a
HETNAM   2 5K7 cetate
FORMUL      5K7    C22 H24 O4

RESIDUE   5K8     56
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C30
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C29
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H6
CONECT      C12    3 C10  C13  H7
CONECT      C13    3 C07  C12  H8
CONECT      C14    3 C06  C15  C28
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C17  C19  C28  H15
CONECT      C19    4 C18  C20  C24  H16
CONECT      C20    3 C19  O21  O23
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H17  H18  H19
CONECT      O23    1 C20
CONECT      C24    3 C19  O25  O27
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H20  H21  H22
CONECT      O27    1 C24
CONECT      C28    4 C14  C18  H23  H24
CONECT      C29    3 C05  C30  H25
CONECT      C30    3 C02  C29  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
END   
HET    5K8             56
HETNAM     5K8 dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclo
HETNAM   2 5K8 hexyl}propanedioate
FORMUL      5K8    C24 H26 O6

RESIDUE   5K9     55
CONECT      C10    4 C15  C09  C11  H1
CONECT      C13    4 C12  C14 H132 H131
CONECT      C15    4 C10  C14 H152 H151
CONECT      C17    4 C21  C22  C11  O18
CONECT      C20    3 C06  C19 H201
CONECT      C21    4 C17 H213 H211 H212
CONECT      C22    4 C17 H221 H223 H222
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    3 C20  C05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  O23
CONECT      C09    3 C10  C08  C19
CONECT      C11    4 C10  C17  C12  H2
CONECT      C12    4 C13  C11 H121 H122
CONECT      C14    4 C13  C15  C16 H141
CONECT      C16    4 C14 H163 H162 H161
CONECT      C19    3 C20  C09  O18
CONECT      O18    2 C17  C19
CONECT      O23    2 C08 H231
CONECT      H1     1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT      H2     1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H231    1 O23
END   
HET    5K9             55
HETNAM     5K9 (9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9
HETNAM   2 5K9 ,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
FORMUL      5K9    C21 H32 O2

RESIDUE   5KA     60
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C29
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C28
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C27
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  C26  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  O20  H18  H19
CONECT      O20    2 C19  C1
CONECT      C26    4 C17  C27  H21  H22
CONECT      C27    4 C14  C26  H23  H24
CONECT      C28    3 C05  C29  H25
CONECT      C29    3 C02  C28  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      C1     4 O20  C2   H4   H10
CONECT      C2     4 C1   C3   H20  H27
CONECT      C3     4 C2   C4   H28  H29
CONECT      C4     4 C3   F1   H30  H31
CONECT      F1     1 C4
CONECT      H4     1 C1
CONECT      H10    1 C1
CONECT      H20    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C4
CONECT      H31    1 C4
END   
HET    5KA             60
HETNAM     5KA 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}metha
HETNAM   2 5KA nediyl)diphenol
FORMUL      5KA    C25 H31 F1 O3

RESIDUE   5KB     51
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C27
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C26
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C25
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  C25  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  H22
CONECT      C25    4 C14  C18  H23  H24
CONECT      C26    3 C05  C27  H25
CONECT      C27    3 C02  C26  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
END   
HET    5KB             51
HETNAM     5KB 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}dipheno
HETNAM   2 5KB l
FORMUL      5KB    C25 H24 O2

RESIDUE   5KC     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  H5
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   NAL  H6   H7
CONECT      OXT    2 C    H8
CONECT      CAH    4 CAI  NAL  H9   H10
CONECT      CAI    3 CAH  OAJ  OAK
CONECT      NAL    3 CG2  CAH  HAL
CONECT      OAJ    1 CAI
CONECT      OAK    2 CAI  H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      HG1    1 OG1
CONECT      H6     1 CG2
CONECT      H7     1 CG2
CONECT      H8     1 OXT
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      HAL    1 NAL
CONECT      H11    1 OAK
END   
HET    5KC             25
HETNAM     5KC (2S,3S)-2-azanyl-4-(2-hydroxy-2-oxoethylamino)-3-oxidan
HETNAM   2 5KC yl-butanoic acid
FORMUL      5KC    C6 H12 N2 O5

RESIDUE   5KD     55
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C29
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C28
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C27
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  C27  H17
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H20  H21  H22
CONECT      C25    3 C22  C26  H23
CONECT      C26    3 C19  C25  H24
CONECT      C27    4 C14  C18  H25  H26
CONECT      C28    3 C05  C29  H27
CONECT      C29    3 C02  C28  H28
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
END   
HET    5KD             55
HETNAM     5KD 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methaned
HETNAM   2 5KD iyl}diphenol
FORMUL      5KD    C26 H26 O3

RESIDUE   5KE     52
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C28
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C27
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C26
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  C26  H17
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  O23  C24
CONECT      O23    2 C22  H20
CONECT      C24    3 C22  C25  H21
CONECT      C25    3 C19  C24  H22
CONECT      C26    4 C14  C18  H23  H24
CONECT      C27    3 C05  C28  H25
CONECT      C28    3 C02  C27  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 O23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
END   
HET    5KE             52
HETNAM     5KE 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methaned
HETNAM   2 5KE iyl}diphenol
FORMUL      5KE    C25 H24 O3

RESIDUE   5KF     48
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C24
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C23
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C22
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  C22  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  O21  H20  H21
CONECT      O21    2 C20  H22
CONECT      C22    4 C14  C18  H23  H24
CONECT      C23    3 C05  C24  H25
CONECT      C24    3 C02  C23  H26
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 O21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C24
END   
HET    5KF             48
HETNAM     5KF 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanedi
HETNAM   2 5KF yl}diphenol
FORMUL      5KF    C21 H24 O3

RESIDUE   5KG     48
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  O01  C04
CONECT      O01    2 C03  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  C14
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C10  O02  C12
CONECT      O02    2 C11  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C08  C12  H11
CONECT      C14    3 C07  C15  C17
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    4 C15  C19  H15  H16
CONECT      C17    4 C14  C18  H17  H18
CONECT      C18    4 C17  C19  H19  H20
CONECT      C19    4 C16  C18  C20  H21
CONECT      C20    4 C19  C21  H22  H23
CONECT      C21    4 C20  O03  H24  H25
CONECT      O03    2 C21  H26
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 O01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 O02
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 O03
END   
HET    5KG             48
HETNAM     5KG 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}di
HETNAM   2 5KG phenol
FORMUL      5KG    C21 H24 O3

RESIDUE   5KH     52
CONECT      C14    3 C15  C13  H1
CONECT      C15    3 C14  C10  H2
CONECT      C16    4 C12  F17  F18  F19
CONECT      C10    3 C15  C11  C08
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C16  C11  C13
CONECT      C13    3 C14  C12  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  C29
CONECT      C05    3 N04  C06  H8
CONECT      C06    3 C05  N07  C28
CONECT      N07    3 C06  C08  C20
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    3 N07  C21  C26
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  H9   H10  H11
CONECT      C23    3 C21  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  O27
CONECT      C26    3 C20  C25  H14
CONECT      O27    2 C25  H15
CONECT      C28    3 C06  C29  C33
CONECT      C29    3 N04  C28  C30
CONECT      C30    3 C29  C31  H16
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C28  C32  H19
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C05
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 O27
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
END   
HET    5KH             52
HETNAM     5KH N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)
HETNAM   2 5KH -3-(trifluoromethyl)benzamide
FORMUL      5KH    C25 H19 F3 N2 O3

RESIDUE   5KI     78
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C20  N16
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    3 C14  C19  H13
CONECT      C22    4 C19  C23  C24  H14
CONECT      C23    4 C22  C25  O29  H15
CONECT      C24    4 C22  H16  H17  H18
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H19
CONECT      C27    4 C26  C28  H20  H21
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H22  H23  H24
CONECT      C36    4 O34  H25  H26  H27
CONECT      C37    4 O15  H28  H29  H30
CONECT      C38    4 C25  H31  H32  H33
CONECT      C39    3 C40  O30  O41
CONECT      C40    4 C39  H34  H35  H36
CONECT      N16    3 C14  C17  H37
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  C39
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT      O41    1 C39
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 N16
END   
HET    5KI             78
HETNAM     5KI (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-
HETNAM   2 5KI 2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazate
HETNAM   3 5KI tracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,1
HETNAM   4 5KI 6,18,21(25)-hexaen-6-yl acetate
FORMUL      5KI    C30 H37 Cl1 N2 O8

RESIDUE   5KJ     30
CONECT      OA2    1 C
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   C1   CZ
CONECT      C1     4 NE   H12  H13  H14
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H15
CONECT      NH2    3 CZ   OH   H17
CONECT      OH     2 NH2  H18
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 NH1
CONECT      H17    1 NH2
CONECT      H18    1 OH
END   
HET    5KJ             30
HETNAM     5KJ N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine
FORMUL      5KJ    C7 H16 N4 O3

RESIDUE   5KK     50
CONECT      C1     4 N1   N7   H1   H2
CONECT      N1     3 C1   C4   H3
CONECT      C4     4 N1   C7   H5   H6
CONECT      C7     4 C4   N4   H7   H8
CONECT      N4     3 C7   C11  H9
CONECT      C11    4 N4   N8   H11  H12
CONECT      N8     3 C11  C10  C12
CONECT      C10    4 N8   N6   H14  H15
CONECT      N6     3 C10  C8   H16
CONECT      C8     4 N6   C6   H18  H19
CONECT      C6     4 C8   N3   H20  H21
CONECT      N3     3 C6   C3   H22
CONECT      C3     4 N3   N7   H24  H25
CONECT      N7     3 C1   C3   C2
CONECT      C2     4 N7   N2   H27  H28
CONECT      N2     3 C2   C5   H29
CONECT      C5     4 N2   C9   H31  H32
CONECT      C9     4 C5   N5   H33  H34
CONECT      N5     3 C9   C12  H35
CONECT      C12    4 N8   N5   H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 N4
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N6
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 N3
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      H29    1 N2
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 C9
CONECT      H34    1 C9
CONECT      H35    1 N5
CONECT      H37    1 C12
CONECT      H38    1 C12
END   
HET    5KK             50
HETNAM     5KK 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
FORMUL      5KK    C12 H30 N8

RESIDUE   5KL     27
CONECT      CAA    4 NAB  H1   H2   H3
CONECT      NAB    3 CAA  CAC  CAD
CONECT      CAC    4 NAB  H4   H5   H6
CONECT      CAD    3 NAB  CAE  H7
CONECT      CAE    3 CAD  CAF  H8
CONECT      CAF    3 CAE  OAN  CAG
CONECT      OAN    1 CAF
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    3 CAG  CAI  H9
CONECT      CAI    3 CAH  CAJ  H10
CONECT      CAJ    3 CAI  CAK  H11
CONECT      CAK    3 CAJ  CAL  H12
CONECT      CAL    3 CAG  CAK  OAM
CONECT      OAM    2 CAL  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 OAM
END   
HET    5KL             27
HETNAM     5KL (2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-o
HETNAM   2 5KL ne
FORMUL      5KL    C11 H13 N1 O2

RESIDUE   5KM     41
CONECT      C1     4 C2   O5   C    H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   O2   C15  H3
CONECT      C4     4 C5   O2   H4   H5
CONECT      C5     3 C4   N    C14
CONECT      C6     3 C7   C12  N
CONECT      C7     3 C6   C8   C13
CONECT      O4     2 C11  H6
CONECT      C11    3 O4   O3   C10
CONECT      O3     1 C11
CONECT      C10    3 C11  C12  C9
CONECT      C12    3 C6   C10  H7
CONECT      N      2 C5   C6
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C13    3 C7   C14  H10
CONECT      C14    3 C5   C13  H11
CONECT      O2     2 C3   C4
CONECT      O1     2 C2   H12
CONECT      C15    3 C3   C16  H13
CONECT      C16    3 C15  O5   H14
CONECT      O5     2 C1   C16
CONECT      C      4 C1   O    H15  H16
CONECT      O      2 C    H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C12
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 O1
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 O
END   
HET    5KM             41
HETNAM     5KM 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,
HETNAM   2 5KM 4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carbox
HETNAM   3 5KM ylic acid
FORMUL      5KM    C17 H17 N1 O6

RESIDUE   5KN     40
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C8   N1
CONECT      C8     3 C3   C9   H3
CONECT      C4     4 C5   N1   H4   H5
CONECT      C5     4 C4   O    H6   H7
CONECT      C6     4 C7   O    H8   H9
CONECT      C7     4 C6   N1   H10  H11
CONECT      C10    4 N2   C11  H12  H13
CONECT      N      3 C    H14  H15
CONECT      C      3 C1   N    C9
CONECT      C9     3 C8   C    N2
CONECT      N2     3 C10  C9   C13
CONECT      C13    4 N2   C12  H16  H17
CONECT      C12    4 C13  O1   H18  H19
CONECT      O1     2 C12  C11
CONECT      C11    4 C10  O1   H20  H21
CONECT      N1     3 C3   C4   C7
CONECT      O      2 C5   C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N
CONECT      H15    1 N
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
END   
HET    5KN             40
HETNAM     5KN 2,4-di(morpholin-4-yl)aniline
FORMUL      5KN    C14 H21 N3 O2

RESIDUE   5KO     14
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  H1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    4 C03  O05  C06  H4
CONECT      O05    2 C04  H5
CONECT      C06    4 C04  H6   H7   H8
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 O05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H1     1 C02
END   
HET    5KO             14
HETSYN     5KO Faropenem adduct
HETNAM     5KO (3R)-3-hydroxybutanal
FORMUL      5KO    C4 H8 O2

RESIDUE   5KP     56
CONECT      CBE    4 CAZ  H1   H2   H3
CONECT      CAZ    3 CBE  CBA  CAY
CONECT      CBA    3 CAZ  CL1  CBB
CONECT      CL1    1 CBA
CONECT      CBB    3 CBA  CBC  H4
CONECT      CBC    3 CBB  CBD  H5
CONECT      CBD    3 CBC  CAY  H6
CONECT      CAY    3 CAZ  CBD  NAW
CONECT      NAW    3 CAY  CAV  H7
CONECT      CAV    3 NAW  OAX  CAU
CONECT      OAX    1 CAV
CONECT      CAU    4 CAV  CAT  H8   H9
CONECT      CAT    4 CAU  CAS  H10  H11
CONECT      CAS    4 CAT  NAA  H12  H13
CONECT      NAA    3 CAS  CAF  NAB
CONECT      CAF    3 NAA  OAJ  CAE
CONECT      OAJ    1 CAF
CONECT      NAB    2 NAA  CAC
CONECT      CAC    3 NAB  CAL  CAD
CONECT      CAL    4 CAC  H14  H15  H16
CONECT      CAD    3 CAC  CAG  CAE
CONECT      CAG    3 CAD  CAK  NAH
CONECT      CAK    4 CAG  H17  H18  H19
CONECT      CAE    3 CAF  CAD  NAI
CONECT      NAI    2 CAE  NAH
CONECT      NAH    3 CAG  NAI  CAM
CONECT      CAM    3 NAH  CAN  CAR
CONECT      CAN    3 CAM  CAO  H20
CONECT      CAO    3 CAN  CAP  H21
CONECT      CAP    3 CAO  CAQ  H22
CONECT      CAQ    3 CAP  CAR  H23
CONECT      CAR    3 CAM  CAQ  H24
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBB
CONECT      H5     1 CBC
CONECT      H6     1 CBD
CONECT      H7     1 NAW
CONECT      H8     1 CAU
CONECT      H9     1 CAU
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAN
CONECT      H21    1 CAO
CONECT      H22    1 CAP
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
END   
HET    5KP             56
HETNAM     5KP N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phe
HETNAM   2 5KP nyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butana
HETNAM   3 5KP mide
FORMUL      5KP    C24 H24 Cl1 N5 O2

RESIDUE   5KQ     46
CONECT      C11    4 C10 H111 H113 H112
CONECT      C10    3 C11  O10  N5
CONECT      O10    1 C10
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   O2   O6
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      O2     2 C2   HO2
CONECT      O6     2 C2   C6
CONECT      C6     4 C5   O6   C7   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   NAD  H92  H91
CONECT      NAD    3 C9   CAB  H19
CONECT      CAB    3 NAD  OAC  CAA
CONECT      OAC    1 CAB
CONECT      CAA    4 CAB  H20  H21  H22
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT     HO1B    1 O1B
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H19    1 NAD
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
END   
HET    5KQ             46
HETSYN     5KQ (6R)-5-(acetylamino)-6-[(1S,2S)-3-(acetylamino)-1,2-dih
HETSYN   2 5KQ ydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranos
HETSYN   3 5KQ onic acid; (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-
HETSYN   4 5KQ dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulosoni
HETSYN   5 5KQ c acid; (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dih
HETSYN   6 5KQ ydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulosonic acid; 
HETSYN   7 5KQ (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypr
HETSYN   8 5KQ opyl]-3,5-dideoxy-threo-hex-2-ulosonic acid
HETNAM     5KQ (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypr
HETNAM   2 5KQ opyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic aci
HETNAM   3 5KQ d
FORMUL      5KQ    C13 H22 N2 O9

RESIDUE   5KR     47
CONECT      C10    3 C04  C08  C16
CONECT      C13    3 C17  C28  C02
CONECT      C17    3 C13  C16  H1
CONECT      C20    3 C26  BR1  C25
CONECT      C22    3 C03  C29  H2
CONECT      C24    3 C18  C25  H3
CONECT      C26    3 C20  C23  H4
CONECT      C28    4 C13  H5   H6   H7
CONECT      S01    4 C02  N06  O11  O12
CONECT      C02    3 C13  S01  C08
CONECT      C03    3 C22  C07  C09
CONECT      C04    3 C10  N05  O14
CONECT      N05    3 C04  C07  H8
CONECT      N06    3 S01  C18  H9
CONECT      C07    3 C03  N05  C27
CONECT      C08    3 C10  C02  H10
CONECT      C09    3 C03  O15  O19
CONECT      O11    1 S01
CONECT      O12    1 S01
CONECT      O14    1 C04
CONECT      O15    2 C09  H11
CONECT      C16    3 C10  C17  H12
CONECT      C18    3 C24  N06  C23
CONECT      O19    1 C09
CONECT      BR1    1 C20
CONECT      C23    3 C26  C18  H13
CONECT      C25    3 C20  C24  H14
CONECT      C27    3 C07  C30  H15
CONECT      C29    3 C22  C30  H16
CONECT      C30    3 C27  C29  H17
CONECT      H1     1 C17
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 N05
CONECT      H9     1 N06
CONECT      H10    1 C08
CONECT      H11    1 O15
CONECT      H12    1 C16
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C30
END   
HET    5KR             47
HETNAM     5KR 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)
HETNAM   2 5KR benzoic acid
FORMUL      5KR    C21 H17 Br1 N2 O5 S1

RESIDUE   5KS     75
CONECT      C6     4 C5   O6   H1   H2
CONECT      C5     4 C6   C4   O5   H3
CONECT      S1     2 C1   C1'
CONECT      C2     4 C3   O2   C1   H4
CONECT      N3     2 N2   CB
CONECT      C4     4 C5   O4   C3   H5
CONECT      C5'    4 C4'  C6'  O5'  H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      N3'    2 N2'  CB'
CONECT      C2'    4 C1'  O2'  C3'  H8
CONECT      N1'    3 C3'  N2'  CA'
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6     2 C6   H11
CONECT      O5     2 C5   C1
CONECT      O4     2 C4   H12
CONECT      C3     4 C2   C4   N1   H13
CONECT      N1     3 C3   N2   CA
CONECT      N2     2 N3   N1
CONECT      CB     3 N3   CA   CD
CONECT      CA     3 N1   CB   H14
CONECT      CD     3 CB   CI   CE
CONECT      CI     3 CD   CH   H15
CONECT      CH     3 CI   CG   H16
CONECT      F      1 CG
CONECT      CG     3 CH   F    CF
CONECT      CF     3 CG   CE   H17
CONECT      CE     3 CD   CF   H18
CONECT      O2     2 C2   H19
CONECT      C1     4 S1   C2   O5   H20
CONECT      C1'    4 S1   C2'  O5'  H21
CONECT      O5'    2 C5'  C1'
CONECT      O6'    2 C6'  H22
CONECT      O2'    2 C2'  H23
CONECT      C3'    4 C4'  C2'  N1'  H24
CONECT      O4'    2 C4'  H25
CONECT      N2'    2 N3'  N1'
CONECT      CB'    3 N3'  CA'  CD'
CONECT      CA'    3 N1'  CB'  H26
CONECT      CD'    3 CB'  CI'  CE'
CONECT      CI'    3 CD'  CH'  H27
CONECT      CH'    3 CI'  CG'  H28
CONECT      CG'    3 CH'  CF'  F'
CONECT      CF'    3 CG'  CE'  H29
CONECT      CE'    3 CD'  CF'  H30
CONECT      F'     1 CG'
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C2'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6
CONECT      H12    1 O4
CONECT      H13    1 C3
CONECT      H14    1 CA
CONECT      H15    1 CI
CONECT      H16    1 CH
CONECT      H17    1 CF
CONECT      H18    1 CE
CONECT      H19    1 O2
CONECT      H20    1 C1
CONECT      H21    1 C1'
CONECT      H22    1 O6'
CONECT      H23    1 O2'
CONECT      H24    1 C3'
CONECT      H25    1 O4'
CONECT      H26    1 CA'
CONECT      H27    1 CI'
CONECT      H28    1 CH'
CONECT      H29    1 CF'
CONECT      H30    1 CE'
END   
HET    5KS             75
HETNAM     5KS 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-be
HETNAM   2 5KS ta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-
HETNAM   3 5KS 1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
FORMUL      5KS    C28 H30 F2 N6 O8 S1

RESIDUE   5KT     69
CONECT      C6     4 C5   O6   H1   H2
CONECT      C5     4 C6   C4   O5   H3
CONECT      S1     2 C1   C1'
CONECT      C2     4 C3   O2   C1   H4
CONECT      N3     2 N2   CB
CONECT      C4     4 C5   O4   C3   H5
CONECT      C5'    4 C4'  C6'  O5'  H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      N3'    2 N2'  CB'
CONECT      C2'    4 C1'  O2'  C3'  H8
CONECT      N1'    3 C3'  N2'  CA'
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6     2 C6   H11
CONECT      O5     2 C5   C1
CONECT      O4     2 C4   H12
CONECT      C3     4 C2   C4   N1   H13
CONECT      N1     3 C3   N2   CA
CONECT      N2     2 N3   N1
CONECT      CB     3 N3   CD   CA
CONECT      CD     3 CB   CF   CE
CONECT      CF     3 CD   CG   H14
CONECT      CE     3 CD   S2   H15
CONECT      S2     2 CE   CG
CONECT      CG     3 CF   S2   H16
CONECT      CA     3 N1   CB   H17
CONECT      O2     2 C2   H18
CONECT      C1     4 S1   C2   O5   H19
CONECT      C1'    4 S1   C2'  O5'  H20
CONECT      O5'    2 C5'  C1'
CONECT      O6'    2 C6'  H21
CONECT      O2'    2 C2'  H22
CONECT      C3'    4 C4'  C2'  N1'  H23
CONECT      O4'    2 C4'  H24
CONECT      N2'    2 N3'  N1'
CONECT      CB'    3 N3'  CA'  CD'
CONECT      CA'    3 N1'  CB'  H25
CONECT      CD'    3 CB'  CF'  CE'
CONECT      CF'    3 CD'  CG'  H26
CONECT      CE'    3 CD'  S2'  H27
CONECT      S2'    2 CE'  CG'
CONECT      CG'    3 CF'  S2'  H28
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C2'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6
CONECT      H12    1 O4
CONECT      H13    1 C3
CONECT      H14    1 CF
CONECT      H15    1 CE
CONECT      H16    1 CG
CONECT      H17    1 CA
CONECT      H18    1 O2
CONECT      H19    1 C1
CONECT      H20    1 C1'
CONECT      H21    1 O6'
CONECT      H22    1 O2'
CONECT      H23    1 C3'
CONECT      H24    1 O4'
CONECT      H25    1 CA'
CONECT      H26    1 CF'
CONECT      H27    1 CE'
CONECT      H28    1 CG'
END   
HET    5KT             69
HETNAM     5KT 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-bet
HETNAM   2 5KT a-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl
HETNAM   3 5KT )-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
FORMUL      5KT    C24 H28 N6 O8 S3

RESIDUE   5KU     64
CONECT      CAI    4 OAJ  H1   H2   H3
CONECT      CAK    4 CAL  OAJ  H4   H5
CONECT      CAL    4 CAK  OAM  H6   H7
CONECT      CAN    4 CAO  OAM  H8   H9
CONECT      CAO    4 CAN  NBI  H10  H11
CONECT      CAT    4 CAU  CAZ  OAY  H12
CONECT      CAU    4 CAT  CAV  NBM  H13
CONECT      CAV    4 CAU  CAW  NBD  H14
CONECT      CAW    3 CAV  CAX  H15
CONECT      CAX    3 CAW  OAY  CBQ
CONECT      CAZ    4 CAT  CBA  OBK  H18
CONECT      OAJ    2 CAI  CAK
CONECT      OAM    2 CAL  CAN
CONECT      OAY    2 CAT  CAX
CONECT      CBA    4 CAZ  CBB  OBE  H19
CONECT      CBB    4 CBA  OBC  H20  H21
CONECT      CBF    3 NBD  NBG  NBH
CONECT      CBJ    3 NBI  OBK  OBL
CONECT      CBO    3 CBP  NBM  OBN
CONECT      CBP    4 CBO  H22  H23  H24
CONECT      CBQ    3 CAX  OBR  OBS
CONECT      NBD    2 CAV  CBF
CONECT      NBG    3 CBF  H26  H16
CONECT      NBH    3 CBF  H27  H28
CONECT      NBI    3 CAO  CBJ  H29
CONECT      NBM    3 CAU  CBO  H30
CONECT      OBC    2 CBB  H31
CONECT      OBE    2 CBA  H32
CONECT      OBK    2 CAZ  CBJ
CONECT      OBL    1 CBJ
CONECT      OBN    1 CBO
CONECT      OBR    1 CBQ
CONECT      OBS    2 CBQ  H33
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAT
CONECT      H13    1 CAU
CONECT      H14    1 CAV
CONECT      H15    1 CAW
CONECT      H18    1 CAZ
CONECT      H19    1 CBA
CONECT      H20    1 CBB
CONECT      H21    1 CBB
CONECT      H22    1 CBP
CONECT      H23    1 CBP
CONECT      H24    1 CBP
CONECT      H26    1 NBG
CONECT      H27    1 NBH
CONECT      H28    1 NBH
CONECT      H29    1 NBI
CONECT      H30    1 NBM
CONECT      H31    1 OBC
CONECT      H32    1 OBE
CONECT      H33    1 OBS
CONECT      H16    1 NBG
END   
HET    5KU             64
HETNAM     5KU (6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(dia
HETNAM   2 5KU minomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-o
HETNAM   3 5KU xo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-eno
HETNAM   4 5KU nic acid
FORMUL      5KU    C18 H31 N5 O10

RESIDUE   5KV     33
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2   S34 HN21
CONECT      O3     2 C3   HO3
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S33
CONECT      S33    4 O6   O38  O39  O40
CONECT      S34    4 N2   O35  O36  O37
CONECT      O35    1 S34
CONECT      O36    2 S34  H12
CONECT      O37    1 S34
CONECT      O38    1 S33
CONECT      O39    2 S33  H13
CONECT      O40    1 S33
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT      HO3    1 O3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 O36
CONECT      H13    1 O39
END   
HET    5KV             33
HETSYN     5KV 6-O-sulfo-N-sulfo-beta-D-glucosamine; 2-deoxy-6-O-sulfo
HETSYN   2 5KV -2-(sulfoamino)-beta-D-glucose; 2-deoxy-6-O-sulfo-2-(su
HETSYN   3 5KV lfoamino)-D-glucose; 2-deoxy-6-O-sulfo-2-(sulfoamino)-g
HETSYN   4 5KV lucose
HETNAM     5KV 2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose
FORMUL      5KV    C6 H13 N1 O11 S2

RESIDUE   5KW     57
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  C05
CONECT      C03    4 N02  C04  H5   H6
CONECT      C04    4 C03  N07  H7   H8
CONECT      C05    4 N02  C06  H9   H10
CONECT      C06    4 C05  N07  H11  H12
CONECT      N07    3 C04  C06  C08
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C08  C10  H13
CONECT      C10    3 C09  C13  H14
CONECT      C11    3 C08  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C10  C12  N14
CONECT      N14    3 C13  C15  H17
CONECT      C15    3 N14  N16  N32
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H18
CONECT      C18    3 C17  CL1  C20
CONECT      CL1    1 C18
CONECT      C20    3 C18  O21  N32
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C22  C26  N28
CONECT      N28    3 C27  C29  H23
CONECT      C29    3 N28  C30  O31
CONECT      C30    4 C29  H24  H25  CL2
CONECT      O31    1 C29
CONECT      N32    2 C15  C20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 N14
CONECT      H18    1 C17
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 N28
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      CL2    1 C30
END   
HET    5KW             57
HETNAM     5KW 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)
HETNAM   2 5KW phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
FORMUL      5KW    C23 H24 Cl2 N6 O2

RESIDUE   5KX      9
CONECT      CL1    1 C02
CONECT      C02    3 CL1  N03  N06
CONECT      N03    3 C02  C04  H1
CONECT      C04    3 N03  C05  H2
CONECT      C05    3 C04  N06  H3
CONECT      N06    2 C02  C05
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H3     1 C05
END   
HET    5KX              9
HETNAM     5KX 2-chloro-1H-imidazole
FORMUL      5KX    C3 H3 Cl1 N2

RESIDUE   5KY     39
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   O1   O
CONECT      C6     3 C4   N    C15
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    C15
CONECT      C      4 C1   H3   H4   H5
CONECT      O1     1 C5
CONECT      O2     1 C7
CONECT      F2     1 C12
CONECT      C12    4 F2   F    F1   C11
CONECT      F      1 C12
CONECT      F1     1 C12
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C10  C8   H7
CONECT      C13    3 C11  C14  H8
CONECT      C14    3 C13  N2   C8
CONECT      N2     3 C14  H9   H10
CONECT      C8     3 C9   C14  N1
CONECT      N1     3 C8   C7   H11
CONECT      C7     3 O2   N1   N
CONECT      N      3 C6   C7   H12
CONECT      O      2 C5   H13
CONECT      C15    3 C6   C1   H14
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 N1
CONECT      H12    1 N
CONECT      H13    1 O
CONECT      H14    1 C15
END   
HET    5KY             39
HETSYN     5KY BF174
HETNAM     5KY 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)
HETNAM   2 5KY -4-methylbenzoic acid
FORMUL      5KY    C16 H14 F3 N3 O3

RESIDUE   5KZ     69
CONECT      C1     4 C2   O5   SAL  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      C6     4 C5   O6   H5   H6
CONECT      O2     2 C2   CBJ
CONECT      CBK    4 CBJ  H7   H8   H9
CONECT      CBJ    3 O2   CBK  OBL
CONECT      OBL    1 CBJ
CONECT      O3     2 C3   CBC
CONECT      CBC    3 O3   OBH  CBD
CONECT      OBH    1 CBC
CONECT      CBD    4 CBC  H10  H11  H12
CONECT      O4     2 C4   CAZ
CONECT      CAZ    3 O4   OBF  CBB
CONECT      OBF    1 CAZ
CONECT      CBB    4 CAZ  H13  H14  H15
CONECT      C5     4 C4   C6   O5   H16
CONECT      O6     2 C6   CAY
CONECT      CAY    3 O6   OBE  CBA
CONECT      OBE    1 CAY
CONECT      CBA    4 CAY  H17  H18  H19
CONECT      O5     2 C1   C5
CONECT      SAL    4 C1   OAM  OAN  NAK
CONECT      OAM    1 SAL
CONECT      OAN    1 SAL
CONECT      NAK    3 SAL  CAJ  H20
CONECT      CAJ    4 NAK  CAI  H21  H22
CONECT      CAI    4 CAJ  CAH  H23  H24
CONECT      CAH    4 CAI  CAG  H25  H26
CONECT      CAG    4 CAH  CAF  H27  H28
CONECT      CAF    4 CAG  OAA  H29  H30
CONECT      OAA    2 CAF  SAB
CONECT      SAB    4 OAA  OAC  OAD  NAE
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      NAE    3 SAB  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 CBK
CONECT      H8     1 CBK
CONECT      H9     1 CBK
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CBB
CONECT      H16    1 C5
CONECT      H17    1 CBA
CONECT      H18    1 CBA
CONECT      H19    1 CBA
CONECT      H20    1 NAK
CONECT      H21    1 CAJ
CONECT      H22    1 CAJ
CONECT      H23    1 CAI
CONECT      H24    1 CAI
CONECT      H25    1 CAH
CONECT      H26    1 CAH
CONECT      H27    1 CAG
CONECT      H28    1 CAG
CONECT      H29    1 CAF
CONECT      H30    1 CAF
CONECT      H31    1 NAE
CONECT      H32    1 NAE
END   
HET    5KZ             69
HETNAM     5KZ (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoy
HETNAM   2 5KZ loxy)pentyl]sulfamoyl}-D-allitol
FORMUL      5KZ    C19 H32 N2 O14 S2

RESIDUE   5L0     47
CONECT      CAN    4 CAL  NAY  H1   H2
CONECT      CAL    4 CAN  OAQ  H3   H4
CONECT      OAQ    2 CAL  CAM
CONECT      CAM    4 OAQ  CAO  H5   H6
CONECT      CAO    4 CAM  NAY  H7   H8
CONECT      NAY    3 CAN  CAO  CAS
CONECT      CAS    3 NAY  CAK  CAF
CONECT      CAK    3 CAS  CAX  H9
CONECT      CAX    3 CAK  NBA  CAT
CONECT      CAF    3 CAS  CAI  H10
CONECT      CAI    3 CAF  NBA  H11
CONECT      NBA    3 CAX  CAI  CAU
CONECT      CAU    3 NBA  CAR  CAJ
CONECT      CAR    3 CAU  OAB  CAA
CONECT      OAB    1 CAR
CONECT      CAA    4 CAR  H12  H13  H14
CONECT      CAJ    3 CAU  CAT  H15
CONECT      CAT    3 CAX  CAJ  CAV
CONECT      CAV    3 CAT  NAZ  CAE
CONECT      NAZ    3 CAV  CAH  CAW
CONECT      CAH    3 NAZ  CAD  H16
CONECT      CAD    3 CAH  NAP  H17
CONECT      NAP    2 CAD  CAW
CONECT      CAW    3 NAZ  NAP  CAG
CONECT      CAG    3 CAW  CAC  H18
CONECT      CAC    3 CAG  CAE  H19
CONECT      CAE    3 CAV  CAC  H20
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAK
CONECT      H10    1 CAF
CONECT      H11    1 CAI
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAJ
CONECT      H16    1 CAH
CONECT      H17    1 CAD
CONECT      H18    1 CAG
CONECT      H19    1 CAC
CONECT      H20    1 CAE
END   
HET    5L0             47
HETNAM     5L0 1-[1-(imidazo[1,2-a]pyridin-5-yl)-7-(morpholin-4-yl)ind
HETNAM   2 5L0 olizin-3-yl]ethanone
FORMUL      5L0    C21 H20 N4 O2

RESIDUE   5L1     63
CONECT      PT1    4 C19  N1   C28  C11
CONECT      N7     3 C28  C27  C29
CONECT      N6     3 C28  C25  C26
CONECT      N5     2 C25  C21
CONECT      N3     3 C19  C17  C16
CONECT      C19    3 PT1  N3   N4
CONECT      N1     3 PT1  C5   C1
CONECT      C28    3 PT1  N7   N6
CONECT      N4     3 C19  C18  C20
CONECT      C25    3 N6   N5   C24
CONECT      N2     2 C16  C12
CONECT      C27    3 N7   C26  H27
CONECT      C11    3 PT1  C6   C10
CONECT      C17    3 N3   C18  H17
CONECT      C18    3 N4   C17  H18
CONECT      C15    3 C16  C14  H15
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 N6   C27  H26
CONECT      C16    3 N3   N2   C15
CONECT      C14    3 C15  C13  H14
CONECT      C29    4 N7   H3C  H3A  H3B
CONECT      C23    3 C24  C22  H23
CONECT      C20    4 N4   H2A  H2B  H2C
CONECT      C22    3 C23  C21  H22
CONECT      C5     3 N1   C6   C4
CONECT      C21    3 N5   C22  H21
CONECT      C6     3 C11  C5   C7
CONECT      F2     1 C9
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 N2   C13  H12
CONECT      C1     3 N1   C2   H1
CONECT      F1     1 C7
CONECT      C4     3 C5   C3   H4
CONECT      C9     3 F2   C10  C8
CONECT      C7     3 C6   F1   C8
CONECT      C8     3 C9   C7   H8
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H27    1 C27
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H14    1 C14
CONECT      H3C    1 C29
CONECT      H3A    1 C29
CONECT      H3B    1 C29
CONECT      H23    1 C23
CONECT      H2A    1 C20
CONECT      H2B    1 C20
CONECT      H2C    1 C20
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    5L1             63
HETNAM     5L1 11,13-bis(fluoranyl)-8-(1-methyl-3-pyridin-2-yl-imidazo
HETNAM   2 5L1 l-2-yl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{
HETNAM   3 5L1 4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(
HETNAM   4 5L1 9),2(7),3,5,10,12-hexaene
FORMUL      5L1    C29 H24 F2 N7 Pt

RESIDUE   5L2     55
CONECT      C1     4 C2   O5   SBN  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   CAZ
CONECT      CAZ    3 O6   OAG  CAB
CONECT      OAG    1 CAZ
CONECT      CAB    4 CAZ  H11  H12  H13
CONECT      O5     2 C1   C5
CONECT      SBN    4 C1   OAN  OAO  N
CONECT      OAN    1 SBN
CONECT      OAO    1 SBN
CONECT      N      3 SBN  CD1  CA
CONECT      CD1    4 N    CG   H16  H14
CONECT      CG     4 CD1  OD2  CB   H17
CONECT      OD2    2 CG   SBM
CONECT      SBM    4 OD2  OAL  OAM  NAF
CONECT      OAL    1 SBM
CONECT      OAM    1 SBM
CONECT      NAF    3 SBM  H18  H19
CONECT      CB     4 CG   CA   H20  H21
CONECT      CA     4 N    CB   C    H22
CONECT      C      3 CA   O    OAS
CONECT      O      1 C
CONECT      OAS    2 C    CAA
CONECT      CAA    4 OAS  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H16    1 CD1
CONECT      H17    1 CG
CONECT      H18    1 NAF
CONECT      H19    1 NAF
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H14    1 CD1
END   
HET    5L2             55
HETNAM     5L2 methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-
HETNAM   2 5L2 3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-p
HETNAM   3 5L2 yrrolidine-2-carb  oxylate
FORMUL      5L2    C14 H24 N2 O13 S2

RESIDUE   5L3     52
CONECT      C1     4 C2   O5   SAG  H1
CONECT      O2     2 CBE  C2
CONECT      C5     4 C4   C6   O5   H5
CONECT      CBI    4 CBE  H3A  H4A  H5A
CONECT      CBE    3 O2   CBI  OBH
CONECT      OBH    1 CBE
CONECT      C2     4 C1   O2   C3   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      SAG    4 C1   OAH  OAJ  NAB
CONECT      OAH    1 SAG
CONECT      OAJ    1 SAG
CONECT      NAB    3 SAG  CAC  CAA
CONECT      CAC    4 NAB  CAD  H16  H17
CONECT      CAD    4 CAC  CAE  H18  H19
CONECT      CAA    4 NAB  CAF  H20  H14
CONECT      CAF    4 CAA  CAE  H21  H22
CONECT      CAE    4 CAD  CAF  OAK  H23
CONECT      OAK    2 CAE  SAL
CONECT      SAL    4 OAK  OAN  OAO  NAM
CONECT      OAN    1 SAL
CONECT      OAO    1 SAL
CONECT      NAM    3 SAL  H24  H25
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3A    1 CBI
CONECT      H4A    1 CBI
CONECT      H5A    1 CBI
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CAA
CONECT      H21    1 CAF
CONECT      H22    1 CAF
CONECT      H23    1 CAE
CONECT      H24    1 NAM
CONECT      H25    1 NAM
CONECT      H14    1 CAA
END   
HET    5L3             52
HETNAM     5L3 (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperid
HETNAM   2 5L3 in-1-yl]sulfonyl}-L-glucitol
FORMUL      5L3    C13 H24 N2 O11 S2

RESIDUE   5L4     55
CONECT      C13    3 C12  C14  H37
CONECT      C18    3 C19  C23  N10
CONECT      C17    4 C24  C14  H41  H40
CONECT      C16    3 C15  C11  H39
CONECT      C15    3 C16  C14  H38
CONECT      C19    3 C18  N20  H42
CONECT      C21    3 C22  N20  H43
CONECT      C22    3 C21  C23  H44
CONECT      C23    3 C18  C22  N26
CONECT      C24    4 C17  O25  H45  H46
CONECT      C11    3 C16  C12  C2
CONECT      C12    3 C13  C11  H36
CONECT      C27    4 N26  C28  H49  H48
CONECT      C1     3 C2   N6   H32
CONECT      C2     3 C11  C1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5   H34  H33
CONECT      C8     3 C4   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C18  C8   H35
CONECT      C14    3 C13  C17  C15
CONECT      N20    2 C19  C21
CONECT      O25    2 C24  H47
CONECT      N26    3 C23  C27  C31
CONECT      C28    4 C27  O29  H50  H51
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H53  H52
CONECT      C31    4 N26  C30  H55  H54
CONECT      H37    1 C13
CONECT      H41    1 C17
CONECT      H40    1 C17
CONECT      H39    1 C16
CONECT      H38    1 C15
CONECT      H42    1 C19
CONECT      H43    1 C21
CONECT      H44    1 C22
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H36    1 C12
CONECT      H49    1 C27
CONECT      H48    1 C27
CONECT      H32    1 C1
CONECT      H34    1 N7
CONECT      H33    1 N7
CONECT      H35    1 N10
CONECT      H47    1 O25
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H53    1 C30
CONECT      H52    1 C30
CONECT      H55    1 C31
CONECT      H54    1 C31
END   
HET    5L4             55
HETNAM     5L4 3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-
HETNAM   2 5L4 yl)pyridin-3-yl]pyrazine-2-carboxamide
FORMUL      5L4    C22 H24 N6 O3

RESIDUE   5L5     89
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C20  N16
CONECT      C5     3 C4   C6   N31
CONECT      C6     3 C5   C1  CL33
CONECT      C11    3 C10  C12  H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H5   H6   H7
CONECT      C10    3 C11  C8   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    4 C14  C12  O15  H10
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O34
CONECT      C17    3 N16  O18  O21
CONECT      C19    4 C20  C22  O18  H11
CONECT      C2     3 C3   C1   H12
CONECT      C20    4 C14  C19  H13  H14
CONECT      C22    4 C19  C23  C24  H15
CONECT      C23    4 C22  C25  O29  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C25    4 C23  C26  C38  O29
CONECT      C26    4 C25  C27  O30  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    3 C27  N31  O32
CONECT      C35    4 N31  H23  H24  H25
CONECT      C36    4 O34  H26  H27  H28
CONECT      C37    4 O15  H29  H30  H31
CONECT      C38    4 C25  H32  H33  H34
CONECT      C39    3 C40  O30  O41
CONECT      C40    4 C39  C42  H35  H36
CONECT      C42    4 C40  C43  H37  H38
CONECT      C43    4 C42  C44  H39  H40
CONECT      C44    4 C43  C45  H41  H42
CONECT      C45    2 C44  C46
CONECT      C46    2 C45  H43
CONECT      N16    2 C14  C17
CONECT      N31    3 C5   C28  C35
CONECT      O15    2 C13  C37
CONECT      O18    2 C17  C19
CONECT      O21    1 C17
CONECT      O29    2 C23  C25
CONECT      O30    2 C26  C39
CONECT      O32    1 C28
CONECT      O34    2 C1   C36
CONECT      O41    1 C39
CONECT     CL33    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C42
CONECT      H38    1 C42
CONECT      H39    1 C43
CONECT      H40    1 C43
CONECT      H41    1 C44
CONECT      H42    1 C44
CONECT      H43    1 C46
END   
HET    5L5             89
HETNAM     5L5 (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-
HETNAM   2 5L5 2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazate
HETNAM   3 5L5 tracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,1
HETNAM   4 5L5 6,18,21-hexaen-6-yl hept-6-ynoate
FORMUL      5L5    C35 H43 Cl1 N2 O8

RESIDUE   5L6     46
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C8   H2
CONECT      C6     3 C7   C3   H3
CONECT      N1     3 C13  C14  C15
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C5   C7   C9
CONECT      N2     3 C16  H6   H7
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   N    H9
CONECT      C11    3 C12  N    H10
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 N1   C12  H11  H12
CONECT      C14    4 N1   H13  H14  H15
CONECT      C15    4 N1   C16  H16  H17
CONECT      C16    4 N2   C15  H18  H19
CONECT      N      3 C10  C11  H20
CONECT      C3     3 C4   C6   O
CONECT      O      2 C3   C1
CONECT      C1     4 O    C2   C    H21
CONECT      C2     4 C1   H22  H23  H24
CONECT      C      4 C1   H25  H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H5     1 C7
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 N
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
END   
HET    5L6             46
HETNAM     5L6 N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-y
HETNAM   2 5L6 l}methyl)ethane-1,2-diamine
FORMUL      5L6    C17 H25 N3 O1

RESIDUE   5L7     45
CONECT      C1     3 C2   C6   O3
CONECT      N1     2 C13  C12
CONECT      C2     3 C1   C3   H1
CONECT      N2     2 N3   C16
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   O2
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   H4   H5   H6
CONECT      C8     4 O3   C9   H7   H8
CONECT      O2     2 C5   H9
CONECT      O3     2 C1   C8
CONECT      C9     3 C8   C13  C10
CONECT      C13    3 N1   C9   C14
CONECT      C12    3 N1   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C14    3 C13  N3   C15
CONECT      N3     3 N2   C14  C17
CONECT      C17    4 N3   C19  C18  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C18    4 C17  H17  H18  H19
CONECT      C16    3 N2   C15  H20
CONECT      C15    3 C14  C16  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 O2
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C16
CONECT      H21    1 C15
END   
HET    5L7             45
HETNAM     5L7 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin
HETNAM   2 5L7 -3-yl}methoxy)phenol
FORMUL      5L7    C19 H21 N3 O2

RESIDUE   5L8     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      CL1    1 C2
CONECT      C12    4 C3   C15  H5   H6
CONECT      C15    4 C12  O16  C17  C25
CONECT      O16    2 C15  H7
CONECT      C17    4 C15  C18  C19  CL2
CONECT      C18    4 C17  C19  H8   H9
CONECT      C19    4 C17  C18  H10  H11
CONECT      CL2    1 C17
CONECT      C25    4 C15  N28  H12  H13
CONECT      N28    3 C25  N29  C32
CONECT      N29    2 N28  C30
CONECT      C30    3 N29  N31  H14
CONECT      N31    2 C30  C32
CONECT      C32    3 N28  N31  H15
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 O16
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C30
CONECT      H15    1 C32
END   
HET    5L8             35
HETSYN     5L8 R-desthio-prothioconazole
HETNAM     5L8 (2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3
HETNAM   2 5L8 -(1,2,4-triazol-1-yl)propan-2-ol
FORMUL      5L8    C14 H15 Cl2 N3 O1

RESIDUE   5L9     35
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   C1   H2
CONECT      C2     3 C1   C3   CL1
CONECT      C4     3 C5   C3   H3
CONECT      C1     3 C6   C2   H4
CONECT      C3     3 C2   C4   C12
CONECT      CL1    1 C2
CONECT      C12    4 C3   C15  H5   H6
CONECT      C15    4 C12  O16  C17  C25
CONECT      O16    2 C15  H7
CONECT      C17    4 C15  C18  C19  CL2
CONECT      C18    4 C17  C19  H8   H9
CONECT      C19    4 C17  C18  H10  H11
CONECT      CL2    1 C17
CONECT      C25    4 C15  N28  H12  H13
CONECT      N28    3 C25  N29  C32
CONECT      N29    2 N28  C30
CONECT      C30    3 N29  N31  H14
CONECT      N31    2 C30  C32
CONECT      C32    3 N28  N31  H15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C1
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 O16
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C30
CONECT      H15    1 C32
END   
HET    5L9             35
HETSYN     5L9 S-desthio-prothioconazole
HETNAM     5L9 (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3
HETNAM   2 5L9 -(1,2,4-triazol-1-yl)propan-2-ol
FORMUL      5L9    C14 H15 Cl2 N3 O1

RESIDUE   5LA     16
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  S12
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  C11
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  N10
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H3
CONECT      O09    1 C07
CONECT      N10    3 C06  C11  H4
CONECT      C11    3 C04  N10  S12
CONECT      S12    2 C02  C11
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 O08
CONECT      H4     1 N10
END   
HET    5LA             16
HETNAM     5LA 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic aci
HETNAM   2 5LA d
FORMUL      5LA    C7 H4 Cl1 N1 O2 S1

RESIDUE   5LB     27
CONECT      N15    3 C16  H6   H2
CONECT      C16    4 N15  C17  H7   H8
CONECT      C17    4 C16  N26  H9   H10
CONECT      N26    3 C17  C25  N27
CONECT      O01    1 C02
CONECT      C02    3 O01  C22  OXT
CONECT      C22    4 C02  C23  N29  H26
CONECT      C23    4 C22  C24  H27  H28
CONECT      C24    3 C23  C25  N28
CONECT      C25    3 N26  C24  H29
CONECT      N27    2 N26  N28
CONECT      N28    2 C24  N27
CONECT      N29    3 C22  H30  H1
CONECT      H6     1 N15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 N29
CONECT      H2     1 N15
CONECT      OXT    2 C02  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N29
END   
HET    5LB             27
HETNAM     5LB (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-y
HETNAM   2 5LB l]propanoic acid
FORMUL      5LB    C7 H13 N5 O2

RESIDUE   5LC     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O26
CONECT      C3     3 C2   C4   O25
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C23 H121 H122
CONECT      N14    3 C15  C13  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  O23
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      O23    2 C18  H23
CONECT      O24    2 C19  H24
CONECT      C23    4 C12  C13 H231 H232
CONECT      O25    2 C3   H25
CONECT      C13    4 N14  C23 H131 H132
CONECT      O26    2 C2   H26
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H26    1 O26
CONECT      H25    1 O25
CONECT      H5     1 C5
CONECT      H8     1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H14    1 N14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H24    1 O24
CONECT      H21    1 C21
CONECT      H23    1 O23
END   
HET    5LC             49
HETNAM     5LC N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
FORMUL      5LC    C19 H22 N2 O6

RESIDUE   5LD     23
CONECT      O10    2 P9   H1
CONECT      P9     4 O10  O11  O12  C8
CONECT      O11    2 P9   H2
CONECT      O12    1 P9
CONECT      C8     4 P9   C7   H3   H4
CONECT      C7     4 C8   O13  C6   H5
CONECT      O13    2 C7   H6
CONECT      C6     4 C7   N2   H7   H8
CONECT      N2     3 C6   N1   C3
CONECT      N1     2 N2   C5
CONECT      C5     3 N1   N4   H9
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   H10
xxCONECT      H1     1 O10
xxCONECT      H2     1 O11
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 O13
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C3
END   
HET    5LD             23
HETSYN     5LD (R)-C348
HETNAM     5LD [(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phospho
HETNAM   2 5LD nic acid
FORMUL      5LD    C5 H10 N3 O4 P1

RESIDUE   5LE     30
CONECT      N16    3 C17  H21  H2
CONECT      C17    4 N16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C18  N20  H26  H27
CONECT      N20    3 C19  C21  N39
CONECT      C21    3 N20  C22  H28
CONECT      C22    3 C21  C23  N38
CONECT      C23    4 C22  C24  H29  H30
CONECT      C24    4 C23  N25  C36  H31
CONECT      N25    3 C24  H32  H1
CONECT      C36    3 C24  O37  OXT
CONECT      O37    1 C36
CONECT      N38    2 C22  N39
CONECT      N39    2 N20  N38
CONECT      H21    1 N16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C21
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 N25
CONECT      OXT    2 C36  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N16
CONECT      H1     1 N25
END   
HET    5LE             30
HETNAM     5LE (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-
HETNAM   2 5LE yl]propanoic acid
FORMUL      5LE    C8 H15 N5 O2

RESIDUE   5LF     39
CONECT      N19    3 C20  H25  H2
CONECT      C20    4 N19  C21  H26  H27
CONECT      C21    4 C20  C22  H28  H29
CONECT      C22    4 C21  C23  H30  H31
CONECT      C23    4 C22  C24  H32  H33
CONECT      C24    4 C23  C25  H34  H35
CONECT      C25    4 C24  N26  H36  H37
CONECT      N26    3 C25  C27  N45
CONECT      C27    3 N26  C28  H38
CONECT      C28    3 C27  C29  N44
CONECT      C29    4 C28  C30  H39  H40
CONECT      C30    4 C29  N31  C42  H41
CONECT      N31    3 C30  H42  H1
CONECT      C42    3 C30  O43  OXT
CONECT      O43    1 C42
CONECT      N44    2 C28  N45
CONECT      N45    2 N26  N44
CONECT      H25    1 N19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C27
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C30
CONECT      H42    1 N31
CONECT      OXT    2 C42  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N19
CONECT      H1     1 N31
END   
HET    5LF             39
HETNAM     5LF (2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-y
HETNAM   2 5LF l]propanoic acid
FORMUL      5LF    C11 H21 N5 O2

RESIDUE   5LG     76
CONECT      C30    3 O39  O31  N29
CONECT      O39    1 C30
CONECT      O31    2 C30  C1
CONECT      C1     4 O31  C2   H11  H32
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H33
CONECT      C4     3 C3   C5   H34
CONECT      C5     3 C4   C6   H35
CONECT      C6     3 C5   C7   H36
CONECT      C7     3 C2   C6   H37
CONECT      N15    3 C16  C14  H1
CONECT      C16    4 N15  C17  H2   H3
CONECT      C17    4 C16  N26  H5   H4
CONECT      N26    3 C17  C25  N27
CONECT      O01    1 C02
CONECT      C02    3 O01  C22  N03
CONECT      C22    4 C02  C23  N29  H6
CONECT      C23    4 C22  C24  H7   H8
CONECT      C24    3 C23  C25  N28
CONECT      C25    3 N26  C24  H9
CONECT      N27    2 N26  N28
CONECT      N28    2 C24  N27
CONECT      N29    3 C30  C22  H10
CONECT      N10    3 C11  C09  H23
CONECT      C11    4 N10  C12  C19  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H27  H28
CONECT      C14    3 N15  C13  O18
CONECT      O18    1 C14
CONECT      C19    4 C11  O20  H29  H30
CONECT      O20    2 C19  H31
CONECT      N03    3 C02  C04  H12
CONECT      C04    4 N03  C09  C05  H13
CONECT      C09    3 N10  C04  O21
CONECT      O21    1 C09
CONECT      C05    4 C04  C06  H14  H15
CONECT      C06    4 C05  C07  C08  H16
CONECT      C07    4 C06  H17  H18  H19
CONECT      C08    4 C06  H20  H21  H22
CONECT      H11    1 C1
CONECT      H32    1 C1
CONECT      H33    1 C3
CONECT      H34    1 C4
CONECT      H35    1 C5
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H5     1 C17
CONECT      H4     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H1     1 N15
CONECT      H10    1 N29
CONECT      H23    1 N10
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 O20
CONECT      H12    1 N03
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C07
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C08
END   
HET    5LG             76
HETNAM     5LG (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxyme
HETNAM   2 5LG thyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1
HETNAM   3 5LG ,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-d
HETNAM   4 5LG ien-14-yl]carbamate
FORMUL      5LG    C26 H37 N7 O6

RESIDUE   5LH     79
CONECT      C26    3 O27  O35  N25
CONECT      O27    1 C26
CONECT      O35    2 C26  C1
CONECT      C1     4 O35  C2   H13  H34
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H35
CONECT      C4     3 C3   C5   H36
CONECT      C5     3 C4   C6   H37
CONECT      C6     3 C5   C7   H38
CONECT      C7     3 C2   C6   H39
CONECT      N16    3 C17  C15  H1
CONECT      C17    4 N16  C18  H2   H3
CONECT      C18    4 C17  C19  H4   H5
CONECT      C19    4 C18  N20  H6   H7
CONECT      N20    3 C19  C21  N39
CONECT      C21    3 N20  C22  H8
CONECT      C22    3 C21  C23  N38
CONECT      C23    4 C22  C24  H10  H9
CONECT      C24    4 C23  N25  C36  H11
CONECT      N25    3 C26  C24  H12
CONECT      C36    3 C24  O37  N11
CONECT      O37    1 C36
CONECT      N38    2 C22  N39
CONECT      N39    2 N20  N38
CONECT      N11    3 C36  C06  H14
CONECT      C06    4 N11  C05  C07  H15
CONECT      C05    3 C06  O12  N04
CONECT      O12    1 C05
CONECT      C07    4 C06  C08  H16  H17
CONECT      C08    4 C07  C10  C09  H18
CONECT      C10    4 C08  H19  H20  H21
CONECT      C09    4 C08  H22  H23  H24
CONECT      N04    3 C05  C03  H25
CONECT      C03    4 N04  C13  C02  H26
CONECT      C13    4 C03  C14  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    3 N16  C14  O40
CONECT      O40    1 C15
CONECT      C02    4 C03  O01  H31  H32
CONECT      O01    2 C02  H33
CONECT      H13    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C3
CONECT      H36    1 C4
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C7
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H10    1 C23
CONECT      H9     1 C23
CONECT      H11    1 C24
CONECT      H1     1 N16
CONECT      H12    1 N25
CONECT      H14    1 N11
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C09
CONECT      H23    1 C09
CONECT      H24    1 C09
CONECT      H25    1 N04
CONECT      H26    1 C03
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C02
CONECT      H32    1 C02
CONECT      H33    1 O01
END   
HET    5LH             79
HETNAM     5LH (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxyme
HETNAM   2 5LH thyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1
HETNAM   3 5LH ,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-die
HETNAM   4 5LH n-15-yl]carbamate
FORMUL      5LH    C27 H39 N7 O6

RESIDUE   5LI     27
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   C8
CONECT      C5     3 C3   C6  CL16
CONECT      C6     3 C4   C5  CL17
CONECT      C7     3 N12  O13  H7
CONECT      C8     3 C4   N11  O14
CONECT      C9     4 C10  N11  H9   H9A
CONECT      C10    4 C9   N12  H10 H10A
CONECT      N11    3 C8   C9  HN11
CONECT      N12    3 C7   C10  O15
CONECT      O13    1 C7
CONECT      O14    1 C8
CONECT      O15    2 N12 HO15
CONECT     CL16    1 C5
CONECT     CL17    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT     HO15    1 O15
END   
HET    5LI             27
HETNAM     5LI 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide
FORMUL      5LI    C10 H10 Cl2 N2 O3

RESIDUE   5LJ     95
CONECT      C32    3 O41  O33  N31
CONECT      O41    1 C32
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35  H43  H44
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H45
CONECT      C37    3 C36  C38  H46
CONECT      C38    3 C37  C39  H47
CONECT      C39    3 C38  C40  H48
CONECT      C40    3 C35  C39  H49
CONECT      N19    3 C20  C18  H25
CONECT      C20    4 N19  C21  H26  H27
CONECT      C21    4 C20  C22  H28  H29
CONECT      C22    4 C21  C23  H30  H31
CONECT      C23    4 C22  C24  H32  H33
CONECT      C24    4 C23  C25  H34  H35
CONECT      C25    4 C24  N26  H36  H37
CONECT      N26    3 C25  C27  N45
CONECT      C27    3 N26  C28  H38
CONECT      C28    3 C27  C29  N44
CONECT      C29    4 C28  C30  H39  H40
CONECT      C30    4 C29  N31  C42  H41
CONECT      N31    3 C32  C30  H42
CONECT      C42    3 C30  O43  N14
CONECT      O43    1 C42
CONECT      N44    2 C28  N45
CONECT      N45    2 N26  N44
CONECT      N14    3 C42  C06  H20
CONECT      C06    4 N14  C05  C07  H6
CONECT      C05    3 C06  O15  N04
CONECT      O15    1 C05
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  C13  H9
CONECT      C09    4 C08  C10  H11  H10
CONECT      C10    4 C09  C11  H13  H12
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    4 C11  C13  H17  H16
CONECT      C13    4 C08  C12  H18  H19
CONECT      N04    3 C05  C03  H5
CONECT      C03    4 N04  C16  C02  H4
CONECT      C16    4 C03  C17  H21  H22
CONECT      C17    4 C16  C18  H23  H24
CONECT      C18    3 N19  C17  O46
CONECT      O46    1 C18
CONECT      C02    4 C03  O01  H2   H3
CONECT      O01    2 C02  H1
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C36
CONECT      H46    1 C37
CONECT      H47    1 C38
CONECT      H48    1 C39
CONECT      H49    1 C40
CONECT      H25    1 N19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C27
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C30
CONECT      H42    1 N31
CONECT      H20    1 N14
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H11    1 C09
CONECT      H10    1 C09
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H17    1 C12
CONECT      H16    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H5     1 N04
CONECT      H4     1 C03
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H1     1 O01
END   
HET    5LJ             95
HETNAM     5LJ (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohe
HETNAM   2 5LJ xylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanyliden
HETNAM   3 5LJ e)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),
HETNAM   4 5LJ 21-dien-18-yl]carbamate
FORMUL      5LJ    C33 H49 N7 O6

RESIDUE   5LK     56
CONECT      N1     3 N2   C6   C11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C5   H3
CONECT      C5     3 C3   C6   C27
CONECT      C6     3 N1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C10  H8
CONECT      C10    4 C8   C11  C15  H10
CONECT      C11    4 N1   C10  N12  H25
CONECT      N12    3 C11 HN12  H26
CONECT      C15    3 C10  C16  C23
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C21  O25
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C15  C21  H23
CONECT      O25    2 C20 HO25
CONECT      C27    3 C5   C28  C35
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C31  N37
CONECT      C31    3 C30  C33  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C27  C33  H35
CONECT      N37    3 C30  C38  C48
CONECT      C38    4 N37  C41  H38 H38A
CONECT      C41    4 C38  N44  H41 H41A
CONECT      N44    3 C41  C45  C51
CONECT      C45    4 N44  C48  H45 H45A
CONECT      C48    4 N37  C45  H48 H48A
CONECT      C51    4 N44  H51 H51A H51B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H25    1 C11
CONECT      H26    1 N12
END   
HET    5LK             56
HETNAM     5LK 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]
HETNAM   2 5LK -6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
FORMUL      5LK    C23 H26 N6 O1

RESIDUE   5LL     25
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 C5   N1   O6
CONECT      N1     3 C6   C2   H2
CONECT      N3     3 C4   C2   H3
CONECT      CAA    3 CAB  CAE  H4
CONECT      CAB    3 CAA  CAC  H5
CONECT      CAC    3 CAB  OAD  H6
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 CAA  OAD  CAF
CONECT      CAF    3 CAE  CAG  H7
CONECT      CAG    3 CAF  CAH  H9
CONECT      CAH    3 C5   CAG  H11
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O6     1 C6
CONECT      H2     1 N1
CONECT      H3     1 N3
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 CAF
CONECT      H9     1 CAG
CONECT      H11    1 CAH
END   
HET    5LL             25
HETNAM     5LL 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,
HETNAM   2 5LL 4,6-trione
FORMUL      5LL    C11 H8 N2 O4

RESIDUE   5LM     25
CONECT      CAQ    3 CAP  CAM  H1
CONECT      CAP    3 CAQ  CAO  H2
CONECT      CAO    3 CAP  SAN  H3
CONECT      SAN    2 CAO  CAM
CONECT      CAM    3 CAQ  SAN  CAL
CONECT      CAL    3 CAM  CAK  H4
CONECT      CAK    3 CAL  CAJ  H6
CONECT      CAJ    3 CAK  CAE  H8
CONECT      CAE    3 CAJ  CAF  CAD
CONECT      CAF    3 CAE  OAG  NAA
CONECT      OAG    1 CAF
CONECT      NAA    3 CAF  CAB  H11
CONECT      CAB    3 NAA  OAH  NAC
CONECT      OAH    1 CAB
CONECT      NAC    3 CAB  CAD  H12
CONECT      CAD    3 CAE  NAC  OAI
CONECT      OAI    1 CAD
CONECT      H1     1 CAQ
CONECT      H2     1 CAP
CONECT      H3     1 CAO
CONECT      H4     1 CAL
CONECT      H6     1 CAK
CONECT      H8     1 CAJ
CONECT      H11    1 NAA
CONECT      H12    1 NAC
END   
HET    5LM             25
HETNAM     5LM 5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2
HETNAM   2 5LM ,4,6-trione
FORMUL      5LM    C11 H8 N2 O3 S1

RESIDUE   5LN     16
CONECT      C2     4 RU1  OC2  H1   H2
CONECT      C1     4 RU1  OC1  H3   H4
CONECT      O1     2 RU1  H5
CONECT      O2     2 RU1  H6
CONECT      OC1    2 C1   H7
CONECT      OC2    2 C2   H8
CONECT      CL1    1 RU1
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 O1
CONECT      H6     1 O2
CONECT      H7     1 OC1
CONECT      H8     1 OC2
END   
HET    5LN             16
HETSYN     5LN Ru(CO)2Cl(OH2)2
HETNAM     5LN chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium
FORMUL      5LN    C2 H8 Cl1 O4 Ru1

RESIDUE   5LO     59
CONECT      C10    3 C05  C09  C11
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  C11  C16
CONECT      C17    4 O14  C16  C18  H1
CONECT      C20    4 C16  C19  H2   H3
CONECT      C21    3 C22  C16  C29
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C28  C23  C25
CONECT      C28    3 C24  C29  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C08  C09
CONECT      C03    4 C02  C04  H9   H10
CONECT      C04    4 C03  C05  H11  H12
CONECT      C05    4 C10  C04  C06  C07
CONECT      C06    4 C05  H13  H14  H15
CONECT      C07    4 C05  H16  H17  H18
CONECT      C08    4 C02  H19  H20  H21
CONECT      C09    3 C10  C02  C12
CONECT      C11    3 C10  C15  H22
CONECT      C12    3 C13  C09  H23
CONECT      O14    2 C13  C17
CONECT      C16    4 C15  C17  C20  C21
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C20  C18  H26  H27
CONECT      C23    3 C22  C24  H28
CONECT      C25    3 C24  O26  O27
CONECT      O26    2 C25  H29
CONECT      O27    1 C25
CONECT      C29    3 C21  C28  H30
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C23
CONECT      H29    1 O26
CONECT      H30    1 C29
END   
HET    5LO             59
HETNAM     5LO 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0
HETNAM   2 5LO .03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic aci
HETNAM   3 5LO d
FORMUL      5LO    C26 H30 O3

RESIDUE   5LP     36
CONECT      N      3 C7   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      N2     3 C13  H3   H4
CONECT      C3     3 C2   C4   H5
CONECT      C5     3 C4   O    O1
CONECT      C4     3 C3   C5   C6
CONECT      C      4 C1   H6   H7   H8
CONECT      O      1 C5
CONECT      CL     1 C11
CONECT      C11    3 CL   C10  C12
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C10  C8   H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 N2   C12  C8
CONECT      C8     3 C9   C13  N1
CONECT      N1     3 C8   C7   H12
CONECT      C7     3 N    N1   O2
CONECT      O2     1 C7
CONECT      C6     3 N    C4   C14
CONECT      O1     2 C5   H13
CONECT      C14    3 C6   C1   H14
CONECT      C1     3 C2   C    C14
CONECT      H1     1 N
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C3
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 N1
CONECT      H13    1 O1
CONECT      H14    1 C14
END   
HET    5LP             36
HETNAM     5LP 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methy
HETNAM   2 5LP l-benzoic acid
FORMUL      5LP    C15 H14 Cl1 N3 O3

RESIDUE   5LQ     47
CONECT      N      3 C6   C7   H1
CONECT      C      3 C1   C16  CL
CONECT      O      2 C12  C11
CONECT      O2     1 S
CONECT      S      4 O2   O1   C3   N2
CONECT      O1     1 S
CONECT      C3     3 S    C2   C4
CONECT      C2     3 C3   C1   C14
CONECT      C1     3 C    C2   H2
CONECT      C14    3 C2   C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C    C15  H5
CONECT      CL     1 C
CONECT      N2     2 S    C6
CONECT      C6     3 N    N2   C4
CONECT      C4     3 C3   C6   C5
CONECT      C5     4 C4   H6   H7   H8
CONECT      C7     4 N    C8   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C9     4 C8   N1   H13  H14
CONECT      N1     3 C9   C13  C10
CONECT      C13    4 N1   C12  H16  H17
CONECT      C12    4 O    C13  H18  H19
CONECT      C11    4 O    C10  H20  H21
CONECT      C10    4 N1   C11  H22  H23
CONECT      H1     1 N
CONECT      H2     1 C1
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C10
END   
HET    5LQ             47
HETNAM     5LQ 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropy
HETNAM   2 5LQ l)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
FORMUL      5LQ    C17 H22 Cl1 N3 O3 S1

RESIDUE   5LR     53
CONECT      C4     3 S    C3   C5
CONECT      C7     3 N2   C5   N
CONECT      C8     4 N    C9   H1   H2
CONECT      C11    4 C12  N1   H3   H4
CONECT      C12    3 C11  C13  C17
CONECT      C15    3 C14  C16  H5
CONECT      C18    4 C19  C13  H6   H7
CONECT      C19    4 C18  N1   H8   H9
CONECT      O1     1 S
CONECT      S      4 C4   O1   O    N2
CONECT      O      1 S
CONECT      C3     3 C4   C2   C20
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C2   C    H13
CONECT      C20    3 C3   C21  H14
CONECT      C21    3 C20  C    H15
CONECT      C      3 C1   C21  CL
CONECT      CL     1 C
CONECT      N2     2 C7   S
CONECT      C5     3 C4   C7   C6
CONECT      C6     4 C5   H17  H18  H19
CONECT      N      3 C7   C8   H20
CONECT      C9     4 C8   C10  H22  H23
CONECT      C10    4 C9   N1   H24  H25
CONECT      N1     3 C11  C19  C10
CONECT      C13    3 C12  C18  C14
CONECT      C14    3 C15  C13  H27
CONECT      C16    3 C15  C17  H28
CONECT      C17    3 C12  C16  H29
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 N
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C17
END   
HET    5LR             53
HETNAM     5LR 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinol
HETNAM   2 5LR in-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thi
HETNAM   3 5LR azol-3-amine
FORMUL      5LR    C22 H24 Cl1 N3 O2 S1

RESIDUE   5LS     32
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S2
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S1     4 O2   O7   O8   O9
CONECT      S2     4 O4   O07  O08  O09
CONECT      O7     2 S1   H10
CONECT      O8     1 S1
CONECT      O9     1 S1
CONECT      O07    2 S2   H11
CONECT      O08    1 S2
CONECT      O09    1 S2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H10    1 O7
CONECT      H11    1 O07
END   
HET    5LS             32
HETSYN     5LS [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-
HETSYN   2 5LS bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate; 2
HETSYN   3 5LS ,4-di-O-sulfo-alpha-D-glucose; 2,4-di-O-sulfo-D-glucose
HETSYN   4 5LS ; 2,4-di-O-sulfo-glucose
HETNAM     5LS 2,4-di-O-sulfo-alpha-D-glucopyranose
FORMUL      5LS    C6 H12 O12 S2

RESIDUE   5LT     32
CONECT      C1     4 C2   O5   H1   O1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S1
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   S2
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      S1     4 O3   O13  O11  O12
CONECT      S2     4 O4   O23  O21  O22
CONECT      O13    2 S1   H13
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      O23    2 S2   H23
CONECT      O21    1 S2
CONECT      O22    1 S2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
CONECT      HO6    1 O6
CONECT      H13    1 O13
CONECT      H23    1 O23
END   
HET    5LT             32
HETNAM     5LT 3,4-di-O-sulfo-alpha-D-glucopyranose
FORMUL      5LT    C6 H12 O12 S2

RESIDUE   5LU     39
CONECT      C11    4 C14  N10  H1   H2
CONECT      C14    4 C11  C17  H3   H4
CONECT      N1     3 C2   C5   C8
CONECT      C2     3 N1   C3   H5
CONECT      C3     3 C2   N4   H6
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H7
CONECT      C8     3 N1   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C11  C8   C21
CONECT      C17    4 C14  H8   H9   H10
CONECT      C21    4 N10  C24  H11  H12
CONECT      C24    4 C21  O27  H13  H14
CONECT      O27    2 C24  C31
CONECT      C28    3 C29  C33  CL1
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C29  C31  CL2
CONECT      C31    3 O27  C30  C32
CONECT      C32    3 C31  C33  CL3
CONECT      C33    3 C28  C32  H16
CONECT      CL1    1 C28
CONECT      CL2    1 C30
CONECT      CL3    1 C32
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C29
CONECT      H16    1 C33
END   
HET    5LU             39
HETSYN     5LU ~{N}-propyl-~{N}-[2-[2,4,6-tris(chloranyl)phenoxy]ethyl
HETSYN   2 5LU ]imidazole-1-carboxamide
HETNAM     5LU Prochloraz
FORMUL      5LU    C15 H16 Cl3 N3 O2

RESIDUE   5LV     61
CONECT      N1     3 C6   C7   H1
CONECT      N3     3 C12  H2   H3
CONECT      C4     3 C5   C17  C3
CONECT      C5     3 C4   N    H5
CONECT      C6     3 N1   C15  N
CONECT      C7     4 N1   C8   C14  H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C10    4 N2   C11  H9   H10
CONECT      C13    4 C14  N2   H11  H12
CONECT      C15    3 C6   N4   C3
CONECT      C17    3 C4   C22  C18
CONECT      C20    3 C21  C22  C19
CONECT      C21    4 C20  O1   H13  H14
CONECT      C22    3 C17  C20  H15
CONECT      O      1 C16
CONECT      C16    3 O    C1   N4
CONECT      C1     3 C16  C    C2
CONECT      C      4 C1   H16  H17  H18
CONECT      N4     3 C15  C16  H19
CONECT      C3     3 C4   C15  C2
CONECT      C2     3 C1   C3   H20
CONECT      N      2 C5   C6
CONECT      O1     2 C21  H21
CONECT      C19    3 C20  N5   H22
CONECT      N5     2 C19  C18
CONECT      C18    3 C17  N5   H23
CONECT      C14    4 C7   C13  H24  H25
CONECT      N2     3 C10  C13  C9
CONECT      C9     4 C8   N2   H27  H28
CONECT      C11    4 C10  C12  H29  H30
CONECT      C12    4 N3   C11  H31  H32
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 N4
CONECT      H20    1 C2
CONECT      H21    1 O1
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H27    1 C9
CONECT      H28    1 C9
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C12
CONECT      H32    1 C12
END   
HET    5LV             61
HETSYN     5LV 8-((1-(3-aminopropyl)piperidin-4-yl)amino)-5-(5-(hydrox
HETSYN   2 5LV ymethyl)pyridin-3-yl)-3-methyl-1,7-naphthyridin-2(1H)-o
HETSYN   3 5LV ne
HETNAM     5LV 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydro
HETNAM   2 5LV xymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-
HETNAM   3 5LV 2-one
FORMUL      5LV    C23 H30 N6 O2

RESIDUE   5LW     44
CONECT      C7     3 C6   C12  CL2
CONECT      C5     3 C4   C6   O8
CONECT      C3     3 C4   C12  H1
CONECT      C4     3 C5   C3   H2
CONECT      C6     3 C7   C5   H3
CONECT      C9     3 O8   C10  C18
CONECT      O8     2 C5   C9
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C13  H5
CONECT      C12    3 C7   C3   C15
CONECT      C13    3 C11  C14  CL1
CONECT      C14    3 C13  C18  H6
CONECT      C15    4 C12  O16  O17  C25
CONECT      O16    2 C15  C22
CONECT      O17    2 C15  C23
CONECT      C18    3 C9   C14  H7
CONECT      CL1    1 C13
CONECT      CL2    1 C7
CONECT      C22    4 O16  C23  H8   H9
CONECT      C23    4 O17  C22  C40  H10
CONECT      C25    4 C15  N28  H11  H12
CONECT      N28    3 C25  N29  C32
CONECT      N29    2 N28  C30
CONECT      C30    3 N29  N31  H13
CONECT      N31    2 C30  C32
CONECT      C32    3 N28  N31  H14
CONECT      C40    4 C23  H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C40
END   
HET    5LW             44
HETSYN     5LW Difenoconazole
HETNAM     5LW 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)
HETNAM   2 5LW phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazo
HETNAM   3 5LW le
FORMUL      5LW    C19 H17 Cl2 N3 O3

RESIDUE   5LX     44
CONECT      C3     3 C4   C12  H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H3
CONECT      C10    3 C11  C9   H4
CONECT      C15    4 C12  O16  O17  C25
CONECT      C14    3 C13  C18  H5
CONECT      C13    3 C14  C11  CL1
CONECT      C12    3 C3   C15  C7
CONECT      C11    3 C10  C13  H6
CONECT      C9     3 C10  O8   C18
CONECT      C7     3 C6   C12  CL2
CONECT      O8     2 C5   C9
CONECT      O16    2 C15  C22
CONECT      O17    2 C15  C23
CONECT      C18    3 C14  C9   H7
CONECT      CL1    1 C13
CONECT      CL2    1 C7
CONECT      C22    4 O16  C23  H8   H9
CONECT      C23    4 O17  C22  C40  H10
CONECT      C25    4 C15  N28  H11  H12
CONECT      N28    3 C25  N29  C32
CONECT      N29    2 N28  C30
CONECT      C30    3 N29  N31  H13
CONECT      N31    2 C30  C32
CONECT      C32    3 N28  N31  H14
CONECT      C40    4 C23  H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C40
END   
HET    5LX             44
HETSYN     5LX Difenoconazole
HETNAM     5LX 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)
HETNAM   2 5LX phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazo
HETNAM   3 5LX le
FORMUL      5LX    C19 H17 Cl2 N3 O3

RESIDUE   5LY     44
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O8
CONECT      C7     3 C12  C6   CL2
CONECT      C13    3 C14  C11  CL1
CONECT      C22    4 C23  O16  H2   H3
CONECT      C25    4 C15  N28  H4   H5
CONECT      C23    4 C22  O17  C40  H6
CONECT      C14    3 C13  C18  H7
CONECT      C12    3 C7   C3   C15
CONECT      C11    3 C13  C10  H8
CONECT      C9     3 O8   C10  C18
CONECT      C30    3 N29  N31  H9
CONECT      C32    3 N28  N31  H10
CONECT      C3     3 C4   C12  H11
CONECT      C6     3 C5   C7   H12
CONECT      O8     2 C5   C9
CONECT      C10    3 C11  C9   H13
CONECT      C15    4 C25  C12  O16  O17
CONECT      O16    2 C22  C15
CONECT      O17    2 C23  C15
CONECT      C18    3 C14  C9   H14
CONECT      CL1    1 C13
CONECT      CL2    1 C7
CONECT      N28    3 C25  C32  N29
CONECT      N29    2 C30  N28
CONECT      N31    2 C30  C32
CONECT      C40    4 C23  H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C23
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C30
CONECT      H10    1 C32
CONECT      H11    1 C3
CONECT      H12    1 C6
CONECT      H13    1 C10
CONECT      H14    1 C18
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C40
END   
HET    5LY             44
HETSYN     5LY Difenoconazole
HETNAM     5LY 1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)
HETNAM   2 5LY phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazo
HETNAM   3 5LY le
FORMUL      5LY    C19 H17 Cl2 N3 O3

RESIDUE   5LZ     44
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H2
CONECT      C3     3 C4   C12  H3
CONECT      C7     3 C6   C12  CL2
CONECT      O8     2 C5   C9
CONECT      C9     3 O8   C10  C18
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C13  H5
CONECT      C12    3 C3   C7   C15
CONECT      C13    3 C11  C14  CL1
CONECT      C14    3 C13  C18  H6
CONECT      C15    4 C12  O16  O17  C25
CONECT      O16    2 C15  C22
CONECT      O17    2 C15  C23
CONECT      C18    3 C9   C14  H7
CONECT      CL1    1 C13
CONECT      CL2    1 C7
CONECT      C22    4 O16  C23  H8   H9
CONECT      C23    4 O17  C22  C40  H10
CONECT      C25    4 C15  N28  H11  H12
CONECT      N28    3 C25  N29  C32
CONECT      N29    2 N28  C30
CONECT      C30    3 N29  N31  H13
CONECT      N31    2 C30  C32
CONECT      C32    3 N28  N31  H14
CONECT      C40    4 C23  H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C40
END   
HET    5LZ             44
HETSYN     5LZ Difenoconazole
HETNAM     5LZ 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)
HETNAM   2 5LZ phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazo
HETNAM   3 5LZ le
FORMUL      5LZ    C19 H17 Cl2 N3 O3

RESIDUE   5M0     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  OAD  CAK
CONECT      OAD    2 CAH  H1
CONECT      CAK    3 CAH  CAG  CAJ
CONECT      CAG    3 CAK  CAI  H2
CONECT      CAI    3 CAG  CAA  CAE
CONECT      CAA    4 CAI  H3   H4   H5
CONECT      CAE    3 CAI  CAF  H6
CONECT      CAF    3 CAE  CAJ  H7
CONECT      CAJ    3 CAK  CAF  NAB
CONECT      NAB    3 CAJ  H8   H9
CONECT      H1     1 OAD
CONECT      H2     1 CAG
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 NAB
CONECT      H9     1 NAB
END   
HET    5M0             20
HETSYN     5M0 5-methylanthranilate
HETNAM     5M0 2-azanyl-5-methyl-benzoic acid
FORMUL      5M0    C8 H9 N1 O2

RESIDUE   5M1     16
CONECT      C10    3 C12  O11  O1
CONECT      C12    3 C10  C22  N25
CONECT      O11    1 C10
CONECT      C22    3 C12  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  N25  C26
CONECT      N25    3 C12  C24  H21
CONECT      C26    4 C24  H22  H23  H24
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 N25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      O1     2 C10  H1
CONECT      H1     1 O1
END   
HET    5M1             16
HETNAM     5M1 5-methyl-1H-pyrrole-2-carboxylic acid
FORMUL      5M1    C6 H7 N1 O2

RESIDUE   5M2     29
CONECT      C10    3 C02  C06  C09
CONECT      C13    3 C11  C14  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    3 C10  C01  C03
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C10  C05  N07
CONECT      N07    3 C06  C08  H7
CONECT      C08    3 N07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      C11    3 C13  C03  O12
CONECT      O12    1 C11
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C14  H12
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H13
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 N07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H12    1 O15
CONECT      H13    1 O18
END   
HET    5M2             29
HETNAM     5M2 (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxida
HETNAM   2 5M2 nylidene-but-2-enoic acid
FORMUL      5M2    C13 H11 N1 O4

RESIDUE   5M5     54
CONECT      CAB    4 CAC  OAA  H1   H2
CONECT      CAC    3 CAB  CAD  CBD
CONECT      CAD    3 CAC  CAE  H3
CONECT      CBA    4 CBB  CBC  CAN  H4
CONECT      CBB    4 CBA  H5   H6   H7
CONECT      CBC    4 CBA  H8   H9   H10
CONECT      CBD    3 CAC  CAM  H11
CONECT      CAE    3 CAD  CAF  CAL
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAG    3 CAF  CAH  H12
CONECT      CAH    3 CAG  CAI  H13
CONECT      CAI    3 CAH  CAJ  H14
CONECT      CAJ    3 CAI  CAK  H15
CONECT      CAK    3 CAF  CAJ  H16
CONECT      CAL    3 CAE  CAM  H17
CONECT      CAM    3 CBD  CAL  CAN
CONECT      CAN    4 CBA  CAM  CAO  CAX
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  NAR
CONECT      CAQ    4 CAP  H18  H19  H20
CONECT      CAT    3 CAO  NAS  OAU
CONECT      CAV    3 CAX  NAW  OAU
CONECT      CAX    3 CAN  CAV  CAY
CONECT      CAY    2 CAX  NAZ
CONECT      NAR    2 CAP  NAS
CONECT      NAS    3 CAT  NAR  H21
CONECT      NAW    3 CAV  H24  H25
CONECT      NAZ    1 CAY
CONECT      OAA    2 CAB  H27
CONECT      OAU    2 CAT  CAV
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CBA
CONECT      H5     1 CBB
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CBC
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CBD
CONECT      H12    1 CAG
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H24    1 NAW
CONECT      H25    1 NAW
CONECT      H27    1 OAA
CONECT      H21    1 NAS
END   
HET    5M5             54
HETNAM     5M5 (4R)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-m
HETNAM   2 5M5 ethyl-4-propan-2-yl-1H-pyrano[2,3-c]pyrazole-5-carbonit
HETNAM   3 5M5 rile
FORMUL      5M5    C24 H24 N4 O2

RESIDUE   5M6     43
CONECT      N3     3 C10  C1   N4
CONECT      C6     3 C7   S5   C9
CONECT      C7     3 C6   C2   H1
CONECT      C8     3 C22  C2   N4
CONECT      C10    3 N3   C15  C14
CONECT      C15    3 C10  C19  H2
CONECT      C17    3 C20  C19  CL1
CONECT      C20    3 C17  C14  H3
CONECT      C22    4 C8   H4   H5   H6
CONECT      C24    4 C18  C25  H7   H8
CONECT      C1     3 N3   C2   S5
CONECT      C2     3 C7   C8   C1
CONECT      N4     2 N3   C8
CONECT      S5     2 C6   C1
CONECT      C9     3 C6   N11  O12
CONECT      N11    3 C9   C16  H9
CONECT      O12    1 C9
CONECT      O13    2 C18  C23
CONECT      C14    3 C10  C20  H10
CONECT      C16    4 N11  C18  H11  H12
CONECT      C18    4 C24  O13  C16  H13
CONECT      C19    3 C15  C17  H14
CONECT      CL1    1 C17
CONECT      C23    4 O13  C25  H15  H16
CONECT      C25    4 C24  C23  H17  H18
CONECT      H1     1 C7
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 N11
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
END   
HET    5M6             43
HETNAM     5M6 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]
HETNAM   2 5M6 methyl]thieno[2,3-c]pyrazole-5-carboxamide
FORMUL      5M6    C18 H18 Cl1 N3 O2 S1

RESIDUE   5M7     45
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   N20
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C6   C11
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   CL1
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C5   C9   H3
CONECT      C11    3 C4   C12  C13
CONECT      C12    3 C11  C15  H4
CONECT      C13    3 C11  C14  H5
CONECT      C14    3 C13  C16  H6
CONECT      C15    3 C12  C16  H7
CONECT      C16    3 C14  C15  H8
CONECT      C17    3 C3   O18  O19
CONECT      O18    2 C17  H9
CONECT      O19    1 C17
CONECT      N20    3 C2   C21  C22
CONECT      C21    4 N20  C24  H10  H11
CONECT      C22    4 N20  C23  H12  H13
CONECT      C23    4 C22  C25  H14  H15
CONECT      C24    4 C21  C25  H16  H17
CONECT      C25    4 C23  C24  H18  H19
CONECT      CL1    1 C8
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 O18
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    5M7             45
HETNAM     5M7 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carbo
HETNAM   2 5M7 xylic acid
FORMUL      5M7    C21 H19 Cl1 N2 O2

RESIDUE   5M8     33
CONECT      C5     3 C1   N4   C16
CONECT      C6     3 C3   N4   C11
CONECT      C7     3 C1   O10  O13
CONECT      C8     3 C3   C12  H1
CONECT      C17    3 C20  C9   H2
CONECT      C20    3 C17  C21  H3
CONECT      C21    3 C20  C19  H4
CONECT      C1     3 C5   C7   C2
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C6   C8   C2
CONECT      N4     2 C5   C6
CONECT      C9     3 C17  C2   C18
CONECT      O10    1 C7
CONECT      C11    3 C6   C14  H5
CONECT      C12    3 C8   C14  CL1
CONECT      O13    2 C7   H6
CONECT      C14    3 C11  C12  H7
CONECT      CL1    1 C12
CONECT      C16    4 C5   H8   H9   H10
CONECT      C18    3 C9   C19  H11
CONECT      C19    3 C21  C18  H12
CONECT      H1     1 C8
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C11
CONECT      H6     1 O13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
END   
HET    5M8             33
HETNAM     5M8 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic ac
HETNAM   2 5M8 id
FORMUL      5M8    C17 H12 Cl1 N1 O2

RESIDUE   5M9     47
CONECT      C01    3 C02  C04  CL1
CONECT      C02    3 C01  C03  H1
CONECT      C04    3 C01  C23  N05
CONECT      C06    3 C03  N05  N07
CONECT      N09    2 N05  C08
CONECT      C10    4 C11  C08  H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C18    4 C19  N17  H6   H7
CONECT      C19    4 C18  C20  H8   H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  N17  H12  H13
CONECT      C22    4 N16  H14  H15  H16
CONECT      C23    4 C04  H17  H18  H19
CONECT      C24    4 C03  H20  H21  H22
CONECT      C03    3 C02  C06  C24
CONECT      N05    3 C04  C06  N09
CONECT      N07    2 C06  C08
CONECT      C08    3 N09  C10  N07
CONECT      C12    3 C11  N13  N16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N17
CONECT      N15    2 C14  N16
CONECT      N16    3 C22  C12  N15
CONECT      N17    3 C18  C21  C14
CONECT      CL1    1 C01
CONECT      H1     1 C02
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
END   
HET    5M9             47
HETNAM     5M9 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-
HETNAM   2 5M9 yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyri
HETNAM   3 5M9 dine
FORMUL      5M9    C17 H22 Cl1 N7

RESIDUE   5MA     45
CONECT      C      3 C1   CL1  C5
CONECT      N      3 C3   N12  C14
CONECT      O      2 C5   C7
CONECT      C1     3 C    C2   H1
CONECT      CL1    1 C
CONECT      C2     3 C1   C3   H2
CONECT      CL2    1 C11
CONECT      C3     3 N    C2   C4
CONECT      CL3    1 C8
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C    O    C4
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 O    C6   C8
CONECT      C8     3 CL3  C7   C9
CONECT      C9     3 C8   C10  C24
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL2  C6   C10
CONECT      N12    2 N    N13
CONECT      N13    2 C4   N12
CONECT      C14    4 N    C15  H14 H14A
CONECT      C15    3 C14  N16  C19
CONECT      N16    3 C15  N17 HN16
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  N20
CONECT      C19    3 C15  C18  C23
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      C24    4 C9   N26  H24 H24A
CONECT      N26    3 C24 HN26 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT     HN16    1 N16
END   
HET    5MA             45
HETNAM     5MA 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyrid
HETNAM   2 5MA in-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanam
HETNAM   3 5MA ine
FORMUL      5MA    C20 H14 Cl3 N7 O1

RESIDUE   5MB     18
CONECT      N3     3 C2   C3A HN31
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN31    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    5MB             18
HETNAM     5MB 5-METHYLBENZIMIDAZOLE
FORMUL      5MB    C8 H8 N2

RESIDUE   5MC     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H6
CONECT      CM5    4 C5  HM51 HM52 HM53
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    5MC             38
HETNAM     5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5MC    C10 H16 N3 O8 P1

RESIDUE   5MD     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H1'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   N5   H6
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C6   C4   C5
CONECT      C5     4 N5   H51  H52  H53
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' H3'A
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H3'    1 C3'
CONECT     H3'A    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    5MD             31
HETSYN     5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE
HETNAM     5MD 2'-deoxy-1-methyl-pseudouridine
FORMUL      5MD    C10 H14 N2 O5

RESIDUE   5ME     42
CONECT      CAJ    3 CAF  CAU  H1
CONECT      CAF    3 CAJ  CAE  H2
CONECT      CAE    3 CAF  CAI  H3
CONECT      CAI    3 CAE  NAO  H4
CONECT      NAO    2 CAI  CAU
CONECT      CAU    3 CAJ  NAO  CAY
CONECT      CAY    4 CAU  CAA  NAQ  H5
CONECT      CAA    4 CAY  H6   H7   H8
CONECT      NAQ    3 CAY  CAS  H9
CONECT      CAS    3 NAQ  OAC  CAM
CONECT      OAC    1 CAS
CONECT      CAM    4 CAS  CAN  H10  H11
CONECT      CAN    4 CAM  CAT  H12  H13
CONECT      CAT    3 CAN  NAP  NAR
CONECT      NAP    2 CAT  CAW
CONECT      CAW    3 NAP  CAK  CAX
CONECT      CAK    3 CAW  CAG  H15
CONECT      CAG    3 CAK  CAH  H16
CONECT      CAH    3 CAG  CAL  H17
CONECT      CAL    3 CAH  CAX  H18
CONECT      CAX    3 CAW  CAL  CAV
CONECT      CAV    3 CAX  OAD  NAR
CONECT      OAD    1 CAV
CONECT      NAR    3 CAT  CAV  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAY
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAQ
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H15    1 CAK
CONECT      H16    1 CAG
CONECT      H17    1 CAH
CONECT      H18    1 CAL
CONECT      H14    1 NAR
END   
HET    5ME             42
HETNAM     5ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin
HETNAM   2 5ME -2-yl)ethyl]propanamide
FORMUL      5ME    C18 H18 N4 O2

RESIDUE   5MF     49
CONECT      C10    3 N9   N11  C12
CONECT      C13    4 C12  C14  H1   H2
CONECT      C17    3 N16  N18  N19
CONECT      C20    4 N15  H3   H4   H5
CONECT      C21    4 C22  N19  H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C23    4 C22  C24  H10  H11
CONECT      C24    4 C23  N19  H12  H13
CONECT      C25    4 C6   H14  H15  H16
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   C3   H17
CONECT      C3     3 C2   C6   C8
CONECT      C4     3 N1   C5   N7
CONECT      C5     4 C4   H18  H19  H20
CONECT      C6     4 C25  C3   H21  H22
CONECT      N7     3 C4   C8   N11
CONECT      C8     3 C3   N7   N9
CONECT      N9     2 C10  C8
CONECT      N11    2 C10  N7
CONECT      C12    4 C10  C13  H23  H24
CONECT      C14    3 C13  N15  N18
CONECT      N15    3 C20  C14  N16
CONECT      N16    2 C17  N15
CONECT      N18    2 C17  C14
CONECT      N19    3 C17  C21  C24
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C2
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C12
CONECT      H24    1 C12
END   
HET    5MF             49
HETNAM     5MF 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4
HETNAM   2 5MF -triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
FORMUL      5MF    C17 H24 N8

RESIDUE   5MG     42
CONECT      N3     2 C2   N5
CONECT      C4     3 C15  C1   N6
CONECT      C8     3 N6   N7   CL1
CONECT      C10    3 C9   C11  H1
CONECT      C13    3 N5   C14  C23
CONECT      C15    3 C4   C26  C27
CONECT      C17    3 C14  O16  C25
CONECT      C24    3 C23  C25  H2
CONECT      C26    3 C15  C28  H3
CONECT      C28    3 C26  C30  H4
CONECT      C1     3 C4   C2   N7
CONECT      C2     3 N3   C1   C9
CONECT      N5     3 N3   C13  C11
CONECT      N6     3 C4   C8   H5
CONECT      N7     2 C8   C1
CONECT      C9     3 C10  C2   O18
CONECT      C11    3 C10  N5   H7
CONECT      C12    4 O16  F20  F21  F22
CONECT      C14    3 C13  C17  H8
CONECT      O16    2 C17  C12
CONECT      O18    1 C9
CONECT      CL1    1 C8
CONECT      F20    1 C12
CONECT      F21    1 C12
CONECT      F22    1 C12
CONECT      C23    3 C13  C24  H9
CONECT      C25    3 C17  C24  H10
CONECT      C27    3 C15  C29  H11
CONECT      C29    3 C27  C30  H12
CONECT      C30    3 C28  C29  H13
CONECT      H1     1 C10
CONECT      H2     1 C24
CONECT      H3     1 C26
CONECT      H4     1 C28
CONECT      H5     1 N6
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C30
END   
HET    5MG             42
HETNAM     5MG 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trif
HETNAM   2 5MG luoromethyloxy)phenyl]pyridazin-4-one
FORMUL      5MG    C20 H12 Cl1 F3 N4 O2

RESIDUE   5MH     16
CONECT      S1     1 C1
CONECT      C1     3 S1   C2   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   C5
CONECT      C6     4 C4   H3   H4   H5
CONECT      C5     3 C4   N1   H6
CONECT      N1     3 C1   C5   O1
CONECT      O1     2 N1   H7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 O1
END   
HET    5MH             16
HETNAM     5MH 1-hydroxy-5-methylpyridine-2(1H)-thione
FORMUL      5MH    C6 H7 N1 O1 S1

RESIDUE   5MI     19
CONECT      C5     3 C6   C4   CAJ
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C9
CONECT      N1     3 C8   C2   H1
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   C3
CONECT      C3     3 C9   C2   H3
CONECT      C2     3 N1   C3   H2
CONECT      CAJ    4 C5  HAJ1 HAJ2 HAJ3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    5MI             19
HETNAM     5MI 5-METHYL INDOLE
FORMUL      5MI    C9 H9 N1

RESIDUE   5MJ     45
CONECT      C3     3 C5   C1   N7
CONECT      C4     3 C6   C2   O16
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 C4   C5   H2
CONECT      C2     3 C4   C1   H3
CONECT      C1     3 C3   C2   H4
CONECT      O26    1 C19
CONECT      C19    3 O26  C21  C20
CONECT      C21    4 C19  C23  H5   H18
CONECT      C23    4 C21  C22  H6   H19
CONECT      C22    3 C23  C20  N18
CONECT      C20    3 C19  C22  C25
CONECT      C25    4 C20  H7   H8   H9
CONECT      N18    3 C22  C15  H10
CONECT      C15    3 N18  C13  C14
CONECT      C13    3 C15  C11  H11
CONECT      C11    3 C13  C10  H12
CONECT      C14    3 C15  CL   C12
CONECT      CL     1 C14
CONECT      C12    3 C14  C10  H13
CONECT      C10    3 C11  C12  C8
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C3   C8   H14
CONECT      O16    2 C4   C17
CONECT      C17    4 O16  H15  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C21
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 N18
CONECT      H11    1 C13
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N7
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C21
CONECT      H19    1 C23
END   
HET    5MJ             45
HETNAM     5MJ 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxida
HETNAM   2 5MJ nylidene-cyclopenten-1-yl)amino]benzamide
FORMUL      5MJ    C20 H19 Cl1 N2 O3

RESIDUE   5MK     18
CONECT      NAB    3 CAI  H1   H2
CONECT      CAI    3 NAB  CAE  CAK
CONECT      CAE    3 CAI  CAF  H3
CONECT      CAF    3 CAE  CAJ  H4
CONECT      CAJ    3 CAF  CLA  CAG
CONECT      CLA    1 CAJ
CONECT      CAG    3 CAJ  CAK  H5
CONECT      CAK    3 CAI  CAG  CAH
CONECT      CAH    3 CAK  OAC  NAA
CONECT      OAC    1 CAH
CONECT      NAA    3 CAH  H6   H7
CONECT      H1     1 NAB
CONECT      H2     1 NAB
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    5MK             18
HETNAM     5MK 2-azanyl-5-chloranyl-benzamide
FORMUL      5MK    C7 H7 Cl1 N2 O1

RESIDUE   5ML     61
CONECT      C4     4 C3   N    H1   H2
CONECT      C5     3 C6   N1   C18
CONECT      C6     3 C5   N2   C15
CONECT      N1     3 C5   C2   C3
CONECT      C7     3 C8   N2   O
CONECT      C8     3 C7   C9   C14
CONECT      N2     3 C6   C7   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      N3     2 C21  C20
CONECT      C13    4 C12  H7   H8   H9
CONECT      C14    3 C8   C12  H10
CONECT      C15    3 C6   C16  H11
CONECT      O      1 C7
CONECT      C16    3 C15  C19  C17
CONECT      C19    3 C16  C27  C20
CONECT      C27    3 C19  C26  H12
CONECT      C26    3 C27  C25  C21
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 C25  C23  H14
CONECT      C23    3 C24  C22  H15
CONECT      C22    3 C23  C21  H16
CONECT      C21    3 N3   C26  C22
CONECT      C20    3 N3   C19  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C5   C17  H19
CONECT      C2     4 N1   C1   H20  H21
CONECT      C1     4 C2   N    H22  H23
CONECT      C3     4 C4   N1   H24  H25
CONECT      N      3 C4   C1   C
CONECT      C      4 N    H27  H28  H29
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C27
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C20
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
END   
HET    5ML             61
HETNAM     5ML 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-
HETNAM   2 5ML yl-phenyl]benzamide
FORMUL      5ML    C28 H28 N4 O1

RESIDUE   5MM     39
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  C10  H03
CONECT      C04    4 C03  O05  H04 H04A
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    1 P06
CONECT      O08    2 P06 HO08
CONECT      O09    2 P06 HO09
CONECT      C10    4 C03  O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    4 C10  O13  C14  H12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  O15  C16  H14
CONECT      O15    2 C14 HO15
CONECT      C16    4 C14  O17  H16 H16A
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18 HO19
CONECT      O20    2 P18 HO20
CONECT      O21    1 P18
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
xxCONECT     HO08    1 O08
xxCONECT     HO09    1 O09
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
xxCONECT     HO19    1 O19
xxCONECT     HO20    1 O20
END   
HET    5MM             39
HETNAM     5MM 2-O-methyl-1,6-di-O-phosphono-D-mannitol
FORMUL      5MM    C7 H18 O12 P2

RESIDUE   5MN     60
CONECT      C4     4 C3   N    H1   H2
CONECT      C5     3 C6   N1   C18
CONECT      C6     3 C5   N2   C15
CONECT      N1     3 C5   C2   C3
CONECT      C7     3 C8   N2   O
CONECT      C8     3 C7   C9   C14
CONECT      N2     3 C6   C7   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      N3     3 C22  C23  H7
CONECT      C13    4 C12  H8   H9   H10
CONECT      C14    3 C8   C12  H11
CONECT      C15    3 C6   C16  H12
CONECT      O      1 C7
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C5   C17  H14
CONECT      C2     4 N1   C1   H15  H16
CONECT      C1     4 C2   N    H17  H18
CONECT      C3     4 C4   N1   H19  H20
CONECT      N      3 C4   C1   C
CONECT      C      4 N    H22  H23  H24
CONECT      C19    3 C16  C26  C20
CONECT      C26    3 C19  C25  H25
CONECT      C25    3 C26  C22  H26
CONECT      C22    3 N3   C25  C21
CONECT      C23    3 N3   C24  H27
CONECT      C24    3 C23  C21  H28
CONECT      C21    3 C22  C24  C20
CONECT      C20    3 C19  C21  H29
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 N3
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C26
CONECT      H26    1 C25
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C20
END   
HET    5MN             60
HETNAM     5MN ~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)ph
HETNAM   2 5MN enyl]-3-methyl-benzamide
FORMUL      5MN    C27 H28 N4 O1

RESIDUE   5MO     61
CONECT      C4     4 C3   N    H1   H2
CONECT      C5     3 C6   N1   C18
CONECT      C6     3 C5   N2   C15
CONECT      N1     3 C5   C2   C3
CONECT      C7     3 C8   N2   O
CONECT      C8     3 C7   C9   C14
CONECT      N2     3 C6   C7   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H7   H8   H9
CONECT      C14    3 C8   C12  H10
CONECT      C15    3 C6   C16  H11
CONECT      O      1 C7
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C5   C17  H13
CONECT      C2     4 N1   C1   H14  H15
CONECT      C1     4 C2   N    H16  H17
CONECT      C3     4 C4   N1   H18  H19
CONECT      N      3 C4   C1   C
CONECT      C      4 N    H21  H22  H23
CONECT      C19    3 C16  C26  C20
CONECT      C26    3 C19  C25  H24
CONECT      C25    3 C26  C22  H25
CONECT      C22    3 C25  O1   C21
CONECT      O1     2 C22  C23
CONECT      C23    4 O1   C24  H26  H20
CONECT      C24    4 C23  C21  H27  H29
CONECT      C21    3 C22  C24  C20
CONECT      C20    3 C19  C21  H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C26
CONECT      H25    1 C25
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C20
CONECT      H20    1 C23
CONECT      H29    1 C24
END   
HET    5MO             61
HETNAM     5MO N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperaz
HETNAM   2 5MO in-1-yl)phenyl]-3-methylbenzamide
FORMUL      5MO    C27 H29 N3 O2

RESIDUE   5MP     13
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   N6   HC3
CONECT      C4     4 C1  HC41 HC42 HC43
CONECT      C5     3 C2   N6   HC5
CONECT      N6     3 C3   C5   HN6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC5    1 C5
CONECT      HN6    1 N6
END   
HET    5MP             13
HETNAM     5MP 5-METHYLPYRROLE
FORMUL      5MP    C5 H7 N1

RESIDUE   5MQ     61
CONECT      C4     4 C3   N    H1   H2
CONECT      C5     3 C6   N1   C18
CONECT      C6     3 C5   N2   C15
CONECT      N1     3 C5   C2   C3
CONECT      C7     3 C8   N2   O
CONECT      C8     3 C7   C9   C14
CONECT      N2     3 C6   C7   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H7   H8   H9
CONECT      C14    3 C8   C12  H10
CONECT      C15    3 C6   C16  H11
CONECT      O      1 C7
CONECT      C16    3 C15  C19  C17
CONECT      C19    3 C16  C26  C20
CONECT      C26    3 C19  C25  H12
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 C25  C23  H14
CONECT      C23    3 C24  C22  C20
CONECT      C22    4 C23  C21  H15  H29
CONECT      C21    4 C22  O1   H16  H30
CONECT      O1     2 C21  C20
CONECT      C20    3 C19  C23  O1
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C5   C17  H18
CONECT      C2     4 N1   C1   H19  H20
CONECT      C1     4 C2   N    H21  H22
CONECT      C3     4 C4   N1   H23  H24
CONECT      N      3 C4   C1   C
CONECT      C      4 N    H26  H27  H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C22
CONECT      H16    1 C21
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C22
CONECT      H30    1 C21
END   
HET    5MQ             61
HETNAM     5MQ N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperaz
HETNAM   2 5MQ in-1-yl)phenyl]-3-methylbenzamide
FORMUL      5MQ    C27 H29 N3 O2

RESIDUE   5MR     69
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C   HAA1 HAA2
CONECT      N      3 CA   CBD  HN
CONECT      CBD    3 N    OAC  CBL
CONECT      OAC    1 CBD
CONECT      CBL    4 CBD  CAX  CAV  HBL
CONECT      CAX    4 CBL  PBN HAX1 HAX2
CONECT      PBN    4 CAX  OAE  OAD  CBG
CONECT      OAE    2 PBN HOAE
CONECT      OAD    1 PBN
CONECT      CBG    3 PBN  CAP  CAQ
CONECT      CAP    3 CBG  CAJ  HAP
CONECT      CAJ    3 CAP  CAG  HAJ
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAQ    3 CBG  CAK  HAQ
CONECT      CAV    4 CBL  CBF HAV1 HAV2
CONECT      CBF    3 CAV  CAU  OBB
CONECT      CAU    3 CBF  CBH  HAU
CONECT      OBB    2 CBF  NAY
CONECT      NAY    2 OBB  CBH
CONECT      CBH    3 CAU  NAY  CBE
CONECT      CBE    3 CBH  CAN  CAO
CONECT      CAN    3 CBE  CAH  HAN
CONECT      CAH    3 CAN  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CAO  HAI
CONECT      CAO    3 CBE  CAI  HAO
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HN     1 N
CONECT      HBL    1 CBL
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
xxCONECT     HOAE    1 OAE
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 CAU
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
END   
HET    5MR             69
HETNAM     5MR NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PH
HETNAM   2 5MR ENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
FORMUL      5MR    C30 H29 N4 O5 P1

RESIDUE   5MS     43
CONECT      C      3 C1   C5   C18
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   N19
CONECT      N      3 C3   C6   HN
CONECT      C6     3 N    C7   N11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  H10
CONECT      N11    2 C6   C10
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C    H18 H18A H18B
CONECT      N19    3 C5   S   HN19
CONECT      S      4 N19  C20  O    O21
CONECT      C20    4 S    H20 H20A H20B
CONECT      O      1 S
CONECT      O21    1 S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN     1 N
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    5MS             43
HETNAM     5MS N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}met
HETNAM   2 5MS hanesulfonamide
FORMUL      5MS    C18 H18 N4 O2 S1

RESIDUE   5MT     50
CONECT      C20    4 S1   H1   H2   H3
CONECT      S1     4 C20  O1   O2   C18
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C18    3 S1   C19  C17
CONECT      C19    3 C18  C14  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C19  C15  N5
CONECT      N5     3 C14  C9   C7
CONECT      C9     3 N5   C10  C8
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C8   H10
CONECT      C8     3 C9   C13  N6
CONECT      N6     2 C8   C7
CONECT      C7     3 N5   N6   C6
CONECT      C6     4 C7   C21  N4   H11
CONECT      C21    4 C6   H12  H13  H14
CONECT      N4     3 C6   C2   H15
CONECT      C2     3 N4   N2   C3
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1   H16
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N3   C3
CONECT      N3     3 C4   H17  H18
CONECT      C3     3 C2   C4   C5
CONECT      C5     2 C3   N7
CONECT      N7     1 C5
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C6
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N4
CONECT      H16    1 C1
CONECT      H17    1 N3
CONECT      H18    1 N3
END   
HET    5MT             50
HETNAM     5MT 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonyl
HETNAM   2 5MT phenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbo
HETNAM   3 5MT nitrile
FORMUL      5MT    C21 H18 F1 N7 O2 S1

RESIDUE   5MU     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5MU             37
HETNAM     5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      5MU    C10 H15 N2 O9 P1

RESIDUE   5MV     68
CONECT      N1     2 C7   N2
CONECT      N3     3 C28  C29  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   C8   C1
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C15  C11  H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C10  C14  C16
CONECT      C17    3 C16  C18  O1
CONECT      C20    4 C24  N2   C32  H7
CONECT      C21    3 C22  C26  C28
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C20  C25  C23
CONECT      C26    3 C21  C25  H9
CONECT      C28    3 N3   C21  O2
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   CL1
CONECT      CL1    1 C3
CONECT      CL2    1 C5
CONECT      C9     3 C8   C12  N2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C9   C11
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      C25    3 C24  C26  H15
CONECT      N2     3 N1   C20  C9
CONECT      O1     2 C17  C27
CONECT      C27    4 O1   H16  H17  H18
CONECT      O2     1 C28
CONECT      C29    4 N3   C30  H19  H20
CONECT      C30    4 C29  C31  H21  H22
CONECT      C31    3 C30  O3   O4
CONECT      O3     2 C31  H23
CONECT      O4     1 C31
CONECT      C32    4 C20  H24  H25  H26
CONECT      C23    3 C22  C24  H27
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 O3
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C23
END   
HET    5MV             68
HETNAM     5MV 3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-met
HETNAM   2 5MV hoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonyla
HETNAM   3 5MV mino]propanoic acid
FORMUL      5MV    C32 H27 Cl2 N3 O4

RESIDUE   5MW     30
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   N2   H10  H11
CONECT      N1     2 C1   N3
CONECT      C1     3 N1   C2   C8
CONECT      C2     3 C1   N2   H12
CONECT      N2     3 CD   C2   N3
CONECT      N3     2 N1   N2
CONECT      C8     4 C1   N5   H13  H14
CONECT      N5     3 C8   H15  H16
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 C2
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 N5
CONECT      H16    1 N5
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    5MW             30
HETNAM     5MW (2~{S})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl
HETNAM   2 5MW -pentanoic acid
FORMUL      5MW    C8 H15 N5 O2

RESIDUE   5MX     45
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   N8   CAM
CONECT      N8     2 C7   C8A
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      CAM    3 C7   OAN  NAO
CONECT      OAN    1 CAM
CONECT      NAO    3 CAM  CAP HNAO
CONECT      CAP    4 NAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS HNAR
CONECT      CAS    3 NAR  OAT  OAU
CONECT      OAT    2 CAS  C11
CONECT      OAU    1 CAS
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HNAO    1 NAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
CONECT      C11    4 OAT  H11  H12  C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    5MX             45
HETNAM     5MX benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)car
HETNAM   2 5MX bonyl]amino}ethyl)carbamate
FORMUL      5MX    C17 H17 N7 O4

RESIDUE   5MY     49
CONECT      O31    2 P1   H31
CONECT      P1     4 O31  O21  O41  O11
CONECT      O21    2 P1   H21
CONECT      O41    1 P1
CONECT      O11    2 P1   C1
CONECT      C1     4 O11  C2   C6   H1
CONECT      C2     4 C1   O12  C3   H2
CONECT      O12    2 C2   H12
CONECT      C3     4 C2   O13  C4   H3
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O23  O33  O43
CONECT      O23    2 P3   H23
CONECT      O33    1 P3
CONECT      O43    2 P3   H43
CONECT      C6     4 C1   O16  C5   H6
CONECT      O16    2 C6   P6
CONECT      P6     4 O16  O26  O36  O46
CONECT      O26    2 P6   H26
CONECT      O36    1 P6
CONECT      O46    2 P6   H46
CONECT      C5     4 C6   O15  C4   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O25  O35  O45
CONECT      O25    2 P5   H25
CONECT      O35    1 P5
CONECT      O45    2 P5   H45
CONECT      C4     4 C3   C5   O14  H4
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O34  O44  O24
CONECT      O34    1 P4
CONECT      O44    2 P4   H44
CONECT      O24    2 P4   H24
xxCONECT      H31    1 O31
xxCONECT      H21    1 O21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H12    1 O12
CONECT      H3     1 C3
CONECT      H4     1 C4
xxCONECT      H23    1 O23
xxCONECT      H43    1 O43
CONECT      H5     1 C5
xxCONECT      H26    1 O26
xxCONECT      H46    1 O46
xxCONECT      H25    1 O25
xxCONECT      H45    1 O45
xxCONECT      H44    1 O44
xxCONECT      H24    1 O24
END   
HET    5MY             49
HETNAM     5MY MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
FORMUL      5MY    C6 H17 O21 P5

RESIDUE   5MZ     22
CONECT      NAA    3 CAK HNAA HNAB
CONECT     CLAB    1 CAG
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAK  HAD
CONECT      CAE    3 CAC  CAL  HAE
CONECT      CAF    3 CAK  CAL  HAF
CONECT      CAG    4CLAB  CAM  HAG HAGA
CONECT      NAH    2 OAJ  CAN
CONECT      NAI    2 CAM  CAN
CONECT      OAJ    2 NAH  CAM
CONECT      CAK    3 NAA  CAD  CAF
CONECT      CAL    3 CAE  CAF  CAN
CONECT      CAM    3 CAG  NAI  OAJ
CONECT      CAN    3 NAH  NAI  CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    5MZ             22
HETNAM     5MZ 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
FORMUL      5MZ    C9 H8 Cl1 N3 O1

RESIDUE   5N0    174
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C5
CONECT      C2     3 N1   C3   H4
CONECT      N2     2 C3   C4
CONECT      O2     1 C10
CONECT      C3     3 C2   N2   H5
CONECT      N3     3 C5   C9   H6
CONECT      O3     1 C16
CONECT      C4     3 N1   N2   C5
CONECT      N4     2 C6   C9
CONECT      O4     1 C22
CONECT      C5     3 O1   N3   C4
CONECT      N5     3 C6   C7   C8
CONECT      O5     1 C26
CONECT      C6     3 N4   N5   C10
CONECT      N6     3 C10  C14  H7
CONECT      O6     1 C31
CONECT      C7     4 N5   H8   H9   H10
CONECT      N7     3 C11  C12  C13
CONECT      O7     1 C37
CONECT      C8     3 N5   C9   H11
CONECT      N8     3 C16  C21  H12
CONECT      O8     1 C43
CONECT      C9     3 N3   N4   C8
CONECT      N9     3 C17  C18  C19
CONECT      O9     1 C49
CONECT      C10    3 O2   C6   N6
CONECT      N10    3 C22  C23  H13
CONECT      C11    3 N7   C15  C16
CONECT      N11    3 C25  H14  H15
CONECT      C12    4 N7   H17  H18  H19
CONECT      C13    3 N7   C14  H20
CONECT      C14    3 N6   C13  C15
CONECT      N14    3 C26  C29  H21
CONECT      C15    3 C11  C14  H22
CONECT      N15    2 C29  C30
CONECT      C16    3 O3   N8   C11
CONECT      N16    3 C27  C28  C30
CONECT      C17    3 N9   C20  C22
CONECT      N17    3 C31  C36  H23
CONECT      C18    4 N9   H24  H25  H26
CONECT      N18    3 C32  C33  C34
CONECT      C19    3 N9   C21  H27
CONECT      N19    3 C37  C42  H28
CONECT      C20    3 C17  C21  H29
CONECT      N20    3 C39  C40  C41
CONECT      C21    3 N8   C19  C20
CONECT      N21    3 C43  C48  H30
CONECT      C22    3 O4   N10  C17
CONECT      N22    3 C44  C45  C46
CONECT      C23    4 N10  C24  H31  H32
CONECT      N23    3 C49  C50  H33
CONECT      C24    4 C23  C25  H34  H35
CONECT      C25    4 N11  C24  C26  H36
CONECT      C26    3 O5   N14  C25
CONECT      C27    4 N16  H37  H38  H39
CONECT      C28    3 N16  C29  H40
CONECT      C29    3 N14  N15  C28
CONECT      C30    3 N15  N16  C31
CONECT      C31    3 O6   N17  C30
CONECT      C32    3 N18  C35  C37
CONECT      C33    4 N18  H41  H42  H43
CONECT      C34    3 N18  C36  H44
CONECT      C35    3 C32  C36  H45
CONECT      C36    3 N17  C34  C35
CONECT      C37    3 O7   N19  C32
CONECT      C38    3 C39  C42  H46
CONECT      C39    3 N20  C38  C43
CONECT      C40    4 N20  H47  H48  H49
CONECT      C41    3 N20  C42  H50
CONECT      C42    3 N19  C38  C41
CONECT      C43    3 O8   N21  C39
CONECT      C44    3 N22  C47  C49
CONECT      C45    4 N22  H51  H52  H53
CONECT      C46    3 N22  C48  H54
CONECT      C47    3 C44  C48  H55
CONECT      C48    3 N21  C46  C47
CONECT      C49    3 O9   N23  C44
CONECT      C50    4 N23  C51  H56  H57
CONECT      C51    4 C50  C52  H58  H59
CONECT      C52    4 C51  N24  H60  H61
CONECT      C53    4 C54  N24  H62  H63
CONECT      C54    4 C53  C55  H64  H65
CONECT      C55    4 C54  N25  H66  H67
CONECT      C56    3 C57  N25  O10
CONECT      C57    3 C56  C58  C62
CONECT      C58    3 C57  C59  H68
CONECT      C59    3 C58  C60  C63
CONECT      C60    3 C59  C61  H69
CONECT      C61    3 C60  C62  H70
CONECT      C62    3 C57  C61  H71
CONECT      C63    3 C59  O11  O12
CONECT      C64    4 N24  H72  H73  H74
CONECT      N24    3 C52  C53  C64
CONECT      N25    3 C55  C56  H76
CONECT      O10    1 C56
CONECT      O11    2 C63  H77
CONECT      O12    1 C63
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 N6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 N8
CONECT      H13    1 N10
CONECT      H14    1 N11
CONECT      H15    1 N11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 N14
CONECT      H22    1 C15
CONECT      H23    1 N17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 N19
CONECT      H29    1 C20
CONECT      H30    1 N21
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 N23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C28
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C35
CONECT      H46    1 C38
CONECT      H47    1 C40
CONECT      H48    1 C40
CONECT      H49    1 C40
CONECT      H50    1 C41
CONECT      H51    1 C45
CONECT      H52    1 C45
CONECT      H53    1 C45
CONECT      H54    1 C46
CONECT      H55    1 C47
CONECT      H56    1 C50
CONECT      H57    1 C50
CONECT      H58    1 C51
CONECT      H59    1 C51
CONECT      H60    1 C52
CONECT      H61    1 C52
CONECT      H62    1 C53
CONECT      H63    1 C53
CONECT      H64    1 C54
CONECT      H65    1 C54
CONECT      H66    1 C55
CONECT      H67    1 C55
CONECT      H68    1 C58
CONECT      H69    1 C60
CONECT      H70    1 C61
CONECT      H71    1 C62
CONECT      H72    1 C64
CONECT      H73    1 C64
CONECT      H74    1 C64
CONECT      H76    1 N25
CONECT      H77    1 O11
END   
HET    5N0            174
HETNAM     5N0 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4
HETNAM   2 5N0 -{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-ca
HETNAM   3 5N0 rbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole
HETNAM   4 5N0 -2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl
HETNAM   5 5N0 }amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methy
HETNAM   6 5N0 l-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-ca
HETNAM   7 5N0 rbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}prop
HETNAM   8 5N0 yl)(methyl)amino]propyl}carbamoyl)benzoic acid
FORMUL      5N0    C64 H75 N23 O12

RESIDUE   5N1     50
CONECT      C4     3 C5   N3   CBB
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAZ
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBC    4 CBB  H1   H2   H3
CONECT      CBB    4 C4   CBC  H4   H5
CONECT      C2     3 N1   N3   NBA
CONECT      NBA    3 C2   H6   H7
CONECT      NAZ    3 C6   H8   H9
CONECT      CAG    2 C5   CAH
CONECT      CAH    2 CAG  CAI
CONECT      CAI    4 CAH  CAJ  CAK  H10
CONECT      CAJ    4 CAI  H11  H12  H13
CONECT      CAK    3 CAI  CAL  CAP
CONECT      CAL    3 CAK  CAM  H14
CONECT      CAP    3 CAK  OAW  CAO
CONECT      OAW    2 CAP  CAX
CONECT      CAX    4 OAW  OAY  H15  H16
CONECT      OAY    2 CAX  CAO
CONECT      CAO    3 CAP  OAY  CAN
CONECT      CAN    3 CAO  CAM  H17
CONECT      CAM    3 CAL  CAN  CAQ
CONECT      CAQ    3 CAM  CAR  CAV
CONECT      CAR    3 CAQ  CAS  H18
CONECT      CAS    3 CAR  NAT  H19
CONECT      NAT    2 CAS  CAU
CONECT      CAU    3 NAT  CAV  H20
CONECT      CAV    3 CAQ  CAU  H21
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 CBB
CONECT      H5     1 CBB
CONECT      H6     1 NBA
CONECT      H7     1 NBA
CONECT      H8     1 NAZ
CONECT      H9     1 NAZ
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAL
CONECT      H15    1 CAX
CONECT      H16    1 CAX
CONECT      H17    1 CAN
CONECT      H18    1 CAR
CONECT      H19    1 CAS
CONECT      H20    1 CAU
CONECT      H21    1 CAV
END   
HET    5N1             50
HETNAM     5N1 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-
HETNAM   2 5N1 yl)but-1-ynyl]pyrimidine-2,4-diamine
FORMUL      5N1    C22 H21 N5 O2

RESIDUE   5N2     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C12  C5   N8
CONECT      C10    3 C4   N9   O11
CONECT      C12    4 C7   C13  H4   H5
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C19    3 C17  O20  N21
CONECT      C22    4 N21  C23  H9   H10
CONECT      C27    3 N24  C28  N32
CONECT      C30    3 C31  C29  H11
CONECT      C31    3 C30  N32  H12
CONECT      C33    2 C28  N34
CONECT      C4     3 C3   C10  C5
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H13
CONECT      N8     2 C7   N9
CONECT      N9     3 C10  N8   H14
CONECT      O11    1 C10
CONECT      C17    3 C16  C19  C18
CONECT      C18    3 C13  C17  H15
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C26
CONECT      C23    4 C22  N24  H16  H17
CONECT      N24    3 C27  C23  C25
CONECT      C25    4 N24  C26  H18  H19
CONECT      C26    4 N21  C25  H20  H21
CONECT      C28    3 C27  C33  C29
CONECT      C29    3 C30  C28  H22
CONECT      N32    2 C27  C31
CONECT      N34    1 C33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C6
CONECT      H14    1 N9
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C29
END   
HET    5N2             56
HETNAM     5N2 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]
HETNAM   2 5N2 phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
FORMUL      5N2    C26 H22 N6 O2

RESIDUE   5N3     43
CONECT      C4     3 C5   C3   C27
CONECT      C14    3 C9   N13  H1
CONECT      C5     3 C4   N6   N15
CONECT      C7     3 C9   N6   N8
CONECT      C9     3 C14  C7   C10
CONECT      C10    3 C9   N11  H2
CONECT      C3     3 C4   C2   N8
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     4 C3   C1   O28  C29
CONECT      N6     2 C5   C7
CONECT      N8     2 C7   C3
CONECT      N11    3 C10  N13  H6
CONECT      N13    2 C14  N11
CONECT      N15    3 C5   C16  H7
CONECT      C16    3 N15  C17  N25
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  CL
CONECT      C22    3 C17  C21  N23
CONECT      N23    3 C22  N25  H11
CONECT      N25    2 C16  N23
CONECT      CL     1 C21
CONECT      C27    4 C4   O28  H12  H13
CONECT      O28    2 C2   C27
CONECT      C29    4 C2   H14  H15  H16
CONECT      H1     1 C14
CONECT      H2     1 C10
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 N11
CONECT      H7     1 N15
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 N23
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
END   
HET    5N3             43
HETNAM     5N3 ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1
HETNAM   2 5N3 ~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
FORMUL      5N3    C18 H16 Cl1 N7 O1

RESIDUE   5N4     46
CONECT      C4     3 C5   C3   C26
CONECT      C14    4 N13  H1   H2   H3
CONECT      C5     3 C4   N6   N15
CONECT      C11    3 C10  N12  H4
CONECT      C7     3 C9   N6   N8
CONECT      C9     3 C7   C10  N13
CONECT      C10    3 C11  C9   H5
CONECT      C3     3 C4   C2   N8
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C3   C1   O27  C28
CONECT      N6     2 C5   C7
CONECT      N8     2 C7   C3
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  C9   N12
CONECT      N15    3 C5   C16  H9
CONECT      C16    3 N15  C17  N25
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C17  C21  N23
CONECT      N23    3 C22  N25  H14
CONECT      N25    2 C16  N23
CONECT      C26    4 C4   O27  H15  H16
CONECT      O27    2 C2   C26
CONECT      C28    4 C2   H17  H18  H19
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 N23
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
END   
HET    5N4             46
HETNAM     5N4 ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyraz
HETNAM   2 5N4 ol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
FORMUL      5N4    C19 H19 N7 O1

RESIDUE   5N5     33
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  N5'  H6   H7
CONECT      N5'    3 C5'  H8   H9
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H11
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H12
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H14  H15
CONECT      H1     1 O2'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 O3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 N5'
CONECT      H9     1 N5'
CONECT      H11    1 C1'
CONECT      H12    1 C8
CONECT      H13    1 C2
CONECT      H14    1 N6
CONECT      H15    1 N6
END   
HET    5N5             33
HETNAM     5N5 5'-amino-5'-deoxyadenosine
FORMUL      5N5    C10 H14 N6 O3

RESIDUE   5N6     45
CONECT      CAF    4 CAG  H1   H2   H3
CONECT      CAG    3 CAF  OBJ  O9
CONECT      C11    4 C10 H111 H113 H112
CONECT      C10    3 C11  N5   O10
CONECT      C9     4 C8   O9   H92  H91
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6   O7   H7
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C6     4 C7   C5   O6   H6
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   O6   O2
CONECT      C1     3 C2   O1B  O1A
CONECT      OBJ    1 CAG
CONECT      O9     2 CAG  C9
CONECT      O10    1 C10
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   C2
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAF
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO4    1 O4
CONECT     HO1B    1 O1B
CONECT      O2     2 C2   HO2
CONECT      HO2    1 O2
END   
HET    5N6             45
HETSYN     5N6 (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-
HETSYN   2 5N6 3-acetyloxy-1,2-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)o
HETSYN   3 5N6 xane-2-ca  rboxylic acid; 9-O-acetyl-5-acetamido-3,5-di
HETSYN   4 5N6 deoxy-D-glycero-alpha-D-galacto-non-2-ulosonic acid; 9-
HETSYN   5 5N6 O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-no
HETSYN   6 5N6 n-2-ulosonic acid; 9-O-acetyl-5-acetamido-3,5-dideoxy-D
HETSYN   7 5N6 -glycero-galacto-non-2-ulosonic acid
HETNAM     5N6 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-ga
HETNAM   2 5N6 lacto-non-2-ulopyranosonic acid
FORMUL      5N6    C13 H21 N1 O10

RESIDUE   5N7    115
CONECT      C10    4 C11  C    H1   H2
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 C14  C16  H5
CONECT      C1     3 C    N    O
CONECT      N1     3 C7   H6   H7
CONECT      O1     1 C17
CONECT      C2     4 C3   N    H8   H9
CONECT      N2     2 C7   H10
CONECT      O2     1 C24
CONECT      C3     3 C2   C4   C9
CONECT      N3     3 C14  C17  H11
CONECT      O3     1 S
CONECT      C4     3 C3   C5   H12
CONECT      N4     3 C19  C20  C41
CONECT      O4     1 S
CONECT      C5     3 C4   C6   H14
CONECT      N5     3 C21  C22  C40
CONECT      O5     1 C39
CONECT      C6     3 C5   C7   C8
CONECT      N6     3 C24  C25  H16
CONECT      C7     3 N1   N2   C6
CONECT      N7     3 C32  S    H17
CONECT      C8     3 C6   C9   H18
CONECT      N8     3 C33  S    H19
CONECT      C9     3 C3   C8   H20
CONECT      N9     3 C39  C    H21
CONECT      C16    3 C11  C15  H22
CONECT      C17    3 O1   N3   C18
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 N4   C18  H25  H26
CONECT      C20    4 N4   C21  H27  H28
CONECT      C21    4 N5   C20  H29  H30
CONECT      C22    4 N5   C23  H31  H32
CONECT      C23    4 C22  C24  H33  H34
CONECT      C24    3 O2   N6   C23
CONECT      C25    3 N6   C26  C30
CONECT      C26    3 C25  C27  H35
CONECT      C27    3 C26  C28  H36
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H37
CONECT      C30    3 C25  C29  H38
CONECT      C31    4 C28  C32  H39  H40
CONECT      C32    4 N7   C31  C39  H41
CONECT      C33    4 N8   C34  C38  H42
CONECT      C34    4 C33  C35  H43  H44
CONECT      C35    4 C34  C36  H45  H46
CONECT      C36    4 C35  C37  H47  H48
CONECT      C37    4 C36  C38  H49  H50
CONECT      C38    4 C33  C37  H51  H52
CONECT      C39    3 O5   N9   C32
CONECT      C40    4 N5   C41  H53  H54
CONECT      C41    4 N4   C40  H55  H56
CONECT      C      4 C10  C1   N9   H57
CONECT      N      3 C1   C2   H58
CONECT      O      1 C1
CONECT      S      4 O3   O4   N7   N8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 N1
CONECT      H7     1 N1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 N2
CONECT      H11    1 N3
CONECT      H12    1 C4
CONECT      H14    1 C5
CONECT      H16    1 N6
CONECT      H17    1 N7
CONECT      H18    1 C8
CONECT      H19    1 N8
CONECT      H20    1 C9
CONECT      H21    1 N9
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C38
CONECT      H52    1 C38
CONECT      H53    1 C40
CONECT      H54    1 C40
CONECT      H55    1 C41
CONECT      H56    1 C41
CONECT      H57    1 C
CONECT      H58    1 N
END   
HET    5N7            115
HETSYN     5N7 MI-133
HETNAM     5N7 (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsu
HETNAM   2 5N7 lfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-pipe
HETNAM   3 5N7 razina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carbo
HETNAM   4 5N7 xamide
FORMUL      5N7    C42 H56 N10 O6 S1

RESIDUE   5N8     53
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N4   H4
CONECT      C3     4 C2   N1   H5   H6
CONECT      N6     2 C16  N5
CONECT      C7     4 N4   C4   H7   H8
CONECT      C8     3 C9   O1   N4
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H12
CONECT      C15    4 C13  C16  F5   F4
CONECT      C16    3 N6   C15  C17
CONECT      C19    3 C20  C18  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  C17
CONECT      F5     1 C15
CONECT      F4     1 C15
CONECT      N5     3 N6   C23  H16
CONECT      C23    3 C22  N5   O2
CONECT      O2     1 C23
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C16  C22  C18
CONECT      O1     1 C8
CONECT      N4     3 C2   C7   C8
CONECT      C4     3 C7   N2   N1
CONECT      N2     2 C4   N3
CONECT      N3     2 N2   C5
CONECT      C5     3 N3   C6   N1
CONECT      C6     4 C5   F3   F2   F1
CONECT      F3     1 C6
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      N1     3 C3   C4   C5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 N5
CONECT      H17    1 C18
END   
HET    5N8             53
HETNAM     5N8 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromet
HETNAM   2 5N8 hyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-
HETNAM   3 5N8 yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
FORMUL      5N8    C23 H17 F5 N6 O2

RESIDUE   5N9     47
CONECT      C13    4 C12  N11 H132 H131
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18  O26
CONECT      C20    3 C12  N21 H201
CONECT      C22    3 C14  N21  N23
CONECT      C24    3 C12  N23 H241
CONECT      C28    4 C27 H282 H281 H283
CONECT      C02    3 C03  N01 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N11
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  N01
CONECT      C07    4 C06  F08  F09  F10
CONECT      C12    3 C13  C20  C24
CONECT      C14    3 C15  C22  C19
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19  CL1
CONECT      C19    3 C14  C18 H191
CONECT      C27    4 C28  C29  O26 H271
CONECT      C29    4 C27 H293 H291 H292
CONECT      F08    1 C07
CONECT      F09    1 C07
CONECT      F10    1 C07
CONECT      N01    2 C02  C06
CONECT      N11    3 C13  C04 H111
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  C24
CONECT      O26    2 C17  C27
CONECT      CL1    1 C18
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H271    1 C27
CONECT     H293    1 C29
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H111    1 N11
END   
HET    5N9             47
HETNAM     5N9 ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin
HETNAM   2 5N9 -5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
FORMUL      5N9    C20 H18 Cl F3 N4 O

RESIDUE   5NA     25
CONECT      C1A    3 C1B  C1F  H1A
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1C    3 C1B  C1D  C1O
CONECT      C1D    3 C1C  C1E  C1G
CONECT      C1E    3 C1D  C1F  C1J
CONECT      C1F    3 C1A  C1E  H1F
CONECT      C1G    3 C1D  C1H  H1G
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  O1K
CONECT      C1J    3 C1E  C1I  C1L
CONECT      O1K    2 C1I HO1K
CONECT      C1L    3 C1J  O1M  O1N
CONECT      O1M    1 C1L
CONECT      O1N    2 C1L HO1N
CONECT      C1O    4 C1C  H1O H1OA H1OB
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT     HO1K    1 O1K
CONECT     HO1N    1 O1N
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT     H1OB    1 C1O
END   
HET    5NA             25
HETSYN     5NA 2-hydroxy-5-methylnaphthalene-1-carboxylic acid
HETNAM     5NA 2-hydroxy-5-methyl naphthoic acid
FORMUL      5NA    C12 H10 O3

RESIDUE   5NB     33
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  N5'  H6   H7
CONECT      N5'    3 C5'  H8   H9
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H11
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H13  H14
CONECT      H1     1 O2'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 O3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 N5'
CONECT      H9     1 N5'
CONECT      H11    1 C1'
CONECT      H12    1 C2
CONECT      H13    1 N6
CONECT      H14    1 N6
END   
HET    5NB             33
HETNAM     5NB 5'-amino-8-bromo-5'-deoxyadenosine
FORMUL      5NB    C10 H13 Br1 N6 O3

RESIDUE   5NC     33
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1  H1'1
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   N5
CONECT      N4     3 C4  HN41 HN42
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H1'1    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
END   
HET    5NC             33
HETNAM     5NC 5-AZA-CYTIDINE-5'MONOPHOSPHATE
FORMUL      5NC    C8 H13 N4 O7 P1

RESIDUE   5ND     30
CONECT      N10    3 CA   C2   H10
CONECT      CA     4 N10  CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  C6
CONECT      CE2    3 CZ   CD2  C1
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   N11  O3
CONECT      N11    3 C    C2   H11
CONECT      C2     3 N10  N11  O2
CONECT      O2     1 C2
CONECT      O3     1 C
CONECT      C1     3 CE2  C3   H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 CZ   C5   H6
CONECT      H10    1 N10
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 N11
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    5ND             30
HETNAM     5ND 5-(2-NAPHTHYLMETHYL)-D-HYDANTOIN
FORMUL      5ND    C14 H12 N2 O2

RESIDUE   5NE     24
CONECT      O1N    1 C1L
CONECT      C1L    3 O1N  O1M  C1J
CONECT      O1M    2 C1L  H1
CONECT      C1J    3 C1L  C1E  C1I
CONECT      C1E    3 C1J  C1F  C1D
CONECT      C1F    3 C1E  C1A  H2
CONECT      C1A    3 C1F  C1B  H3
CONECT      C1I    3 C1J  C1H  H4
CONECT      C1H    3 C1I  C1G  H5
CONECT      C1G    3 C1H  C1D  H6
CONECT      C1D    3 C1E  C1G  C1C
CONECT      C1C    3 C1D  C1O  C1B
CONECT      C1O    4 C1C  H7   H8   H9
CONECT      C1B    3 C1A  C1C  H10
CONECT      H1     1 O1M
CONECT      H2     1 C1F
CONECT      H3     1 C1A
CONECT      H4     1 C1I
CONECT      H5     1 C1H
CONECT      H6     1 C1G
CONECT      H7     1 C1O
CONECT      H8     1 C1O
CONECT      H9     1 C1O
CONECT      H10    1 C1B
END   
HET    5NE             24
HETNAM     5NE 5-methylnaphthalene-1-carboxylic acid
FORMUL      5NE    C12 H10 O2

RESIDUE   5NG    166
CONECT      C17    4 O16  C18  N26 H171
CONECT      C20    4 C18  O21 H201  C15
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C04  C36
CONECT      C03    4 C02 H031 H032 H033
CONECT      C04    4 C02  O05 H041 H042
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    1 P06
CONECT      O08    2 P06  H2
CONECT      O09    2 P06  P10
CONECT      P10    4 O09  O11  O12  O13
CONECT      O11    1 P10
CONECT      O12    2 P10  H3
CONECT      O13    2 P10  C14
CONECT      C14    4 O13 H141 H142  C15
CONECT      O16    2 C17  C15
CONECT      C18    4 C17  C20  O19 H181
CONECT      O19    2 C18 H191
CONECT      O21    2 C20  P22
CONECT      P22    4 O21  O23  O24  O25
CONECT      O23    1 P22
CONECT      O24    2 P22  H5
CONECT      O25    2 P22  H6
CONECT      N26    3 C17  C27  C35
CONECT      C27    3 N26  N28 H271
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  C35
CONECT      C30    3 C29  N31  N32
CONECT      N31    3 C30 H311 H312
CONECT      N32    2 C30  C33
CONECT      C33    3 N32  N34 H331
CONECT      N34    2 C33  C35
CONECT      C35    3 N26  C29  N34
CONECT      C36    4 C02  O37  C38 H361
CONECT      O37    2 C36 H371
CONECT      C38    3 C36  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 H401
CONECT      C41    4 N40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46 H451
CONECT      C46    4 N45  C47 H461 H462
CONECT      C47    4 C46  S48 H471 H472
CONECT      S48    2 C47  S49
CONECT      S49    2 S48  C50
CONECT      C50    4 S49  C51 H501 H502
CONECT      C51    4 C50  N52 H511 H512
CONECT      N52    3 C51  C53 H521
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  N57 H561 H562
CONECT      N57    3 C56  C58 H571
CONECT      C58    3 N57  O59  C60
CONECT      O59    1 C58
CONECT      C60    4 C58  O61  C62 H601
CONECT      O61    2 C60 H611
CONECT      C62    4 C60  C63  C64  C65
CONECT      C63    4 C62 H631 H632 H633
CONECT      C64    4 C62 H641 H642 H643
CONECT      C65    4 C62  O66 H651 H652
CONECT      O66    2 C65  P67
CONECT      P67    4 O66  O68  O69  O70
CONECT      O68    1 P67
CONECT      O69    2 P67  H7
CONECT      O70    2 P67  P71
CONECT      P71    4 O70  O72  O73  O74
CONECT      O72    1 P71
CONECT      O73    2 P71  H8
CONECT      O74    2 P71  C75
CONECT      C75    4 O74  C76 H751 H752
CONECT      C76    4 C75  O77  C81 H761
CONECT      O77    2 C76  C78
CONECT      C78    4 O77  C79  N87 H781
CONECT      C79    4 C78  O80  C81 H791
CONECT      O80    2 C79 H801
CONECT      C81    4 C76  C79  O82 H811
CONECT      O82    2 C81  P83
CONECT      P83    4 O82  O84  O85  O86
CONECT      O84    1 P83
CONECT      O85    2 P83  H9
CONECT      O86    2 P83  H10
CONECT      N87    3 C78  C88  C96
CONECT      C88    3 N87  N89 H881
CONECT      N89    2 C88  C90
CONECT      C90    3 N89  C91  C96
CONECT      C91    3 C90  N92  N93
CONECT      N92    3 C91 H921 H922
CONECT      N93    2 C91  C94
CONECT      C94    3 N93  N95 H941
CONECT      N95    2 C94  C96
CONECT      C96    3 N87  C90  N95
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
xxCONECT      H2     1 O08
xxCONECT      H3     1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H191    1 O19
xxCONECT      H5     1 O24
xxCONECT      H6     1 O25
CONECT     H271    1 C27
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT     H331    1 C33
CONECT     H361    1 C36
CONECT     H371    1 O37
CONECT     H401    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 N52
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 N57
CONECT     H601    1 C60
CONECT     H611    1 O61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
xxCONECT      H7     1 O69
xxCONECT      H8     1 O73
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H761    1 C76
CONECT     H781    1 C78
CONECT     H791    1 C79
CONECT     H801    1 O80
CONECT     H811    1 C81
xxCONECT      H9     1 O85
xxCONECT      H10    1 O86
CONECT     H881    1 C88
CONECT     H921    1 N92
CONECT     H922    1 N92
CONECT     H941    1 C94
CONECT      C15    4 C20  C14  O16 H151
END   
HET    5NG            166
HETSYN     5NG CoA-disulfide
HETNAM     5NG [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxi
HETNAM   2 5NG danyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosp
HETNAM   3 5NG horyl] [(3~{R})-4-[[3-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~
HETNAM   4 5NG {S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-pho
HETNAM   5 5NG sphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-o
HETNAM   6 5NG xidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl
HETNAM   7 5NG ]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxi
HETNAM   8 5NG danylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxid
HETNAM   9 5NG anylidene-butyl] hydrogen phosphate
FORMUL      5NG    C42 H70 N14 O32 P6 S2

RESIDUE   5NH    111
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C9   O17  N20
CONECT      O17    1 C16
CONECT      C18    3 O19  C21  N27
CONECT      O19    1 C18
CONECT      N20    3 C16  C21  C25
CONECT      C21    4 C18  N20  C22  H21
CONECT      C22    4 C21  C23  C26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N20  C24  C26  H25
CONECT      C26    4 C22  C25 H261 H262
CONECT      N27    3 C18  C28  H27
CONECT      C28    4 N27  C29  C34  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      O33    1 C34
CONECT      C34    3 C28  O33  C40
CONECT      O35    1 C40
CONECT      N36    3 C37  C40  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  O39  N41
CONECT      O39    1 C38
CONECT      C40    3 C34  O35  N36
CONECT      N41    3 C38  C42  H41
CONECT      C42    4 N41  C43  C49  H42
CONECT      C43    3 C42  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C49    3 C42  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C52  C53
CONECT      C52    4 N51 H521 H522 H523
CONECT      C53    4 N51 H531 H532 H533
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 N41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    5NH            111
HETNAM     5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(D
HETNAM   2 5NH IMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMI
HETNAM   3 5NH NO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[
HETNAM   4 5NH 2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE
FORMUL      5NH    C39 H58 N6 O8

RESIDUE   5NI     17
CONECT      C6     3 C7   C5   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H41
CONECT      C5     3 C6   C4   N10
CONECT      N1     3 C8   N2  HN11
CONECT      N2     2 N1   C3
CONECT      C3     3 C9   N2   H31
CONECT      N10    3 C5   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT     HN11    1 N1
CONECT      H31    1 C3
END   
HET    5NI             17
HETNAM     5NI 5-NITROINDAZOLE
FORMUL      5NI    C7 H5 N3 O2

RESIDUE   5NJ     41
CONECT      OA     1 CA
CONECT      CA     3 OA   OB   CB
CONECT      OB     2 CA   H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H17
CONECT      CD     3 CG   OE   CF
CONECT      OE     1 CD
CONECT      CF     4 CD   C4A  H6   H5
CONECT      C4A    4 CF   C4   H7   H18
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H8
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H9   H10  H11
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H12
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   O4P  H13  H14
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O3P  O1P  O2P
CONECT      O3P    1 P
CONECT      O1P    2 P    H15
CONECT      O2P    2 P    H16
CONECT      H1     1 OB
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H6     1 CF
CONECT      H7     1 C4A
CONECT      H8     1 O3
CONECT      H9     1 C2A
CONECT      H10    1 C2A
CONECT      H11    1 C2A
CONECT      H12    1 C6
CONECT      H13    1 C5A
CONECT      H14    1 C5A
xxCONECT      H15    1 O1P
xxCONECT      H16    1 O2P
CONECT      H17    1 CG
CONECT      H5     1 CF
CONECT      H18    1 C4A
END   
HET    5NJ             41
HETNAM     5NJ 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-
HETNAM   2 5NJ yl]-4-oxidanylidene-hexanoic acid
FORMUL      5NJ    C13 H18 N1 O8 P1

RESIDUE   5NK     59
CONECT      C10    4 C01  H1   H2   H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C12  C16  O29
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  N22  H7   H8
CONECT      C24    4 C19  C23  H9   H10
CONECT      C26    4 C25  N27  H11  H12
CONECT      C28    4 C14  H13  H14  H15
CONECT      C01    3 C10  C02  C05
CONECT      C02    3 C01  C03  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C06  H18
CONECT      C05    3 C01  C06  N09
CONECT      C06    3 C04  C05  N07
CONECT      N07    3 C06  C08  C11
CONECT      C08    3 N07  N09  N18
CONECT      N09    2 C05  C08
CONECT      C11    4 N07  C12  H19  H20
CONECT      C12    3 C17  C11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  C28  N13
CONECT      C16    3 C15  C17  H21
CONECT      N18    3 C08  C19  H22
CONECT      C19    4 C20  C24  N18  H23
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 C24  N22  H25  H26
CONECT      C25    4 C26  N22  H27  H28
CONECT      N27    3 C26  H29  H30
CONECT      O29    2 C17  H32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C16
CONECT      H22    1 N18
CONECT      H23    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 N27
CONECT      H30    1 N27
CONECT      H32    1 O29
END   
HET    5NK             59
HETSYN     5NK JNJ-2408068
HETNAM     5NK 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl
HETNAM   2 5NK -benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
FORMUL      5NK    C22 H30 N6 O1

RESIDUE   5NL     30
CONECT      C      3 CA   N11  O3
CONECT      CA     4 C    N10  C4   HA
CONECT      CG     3 CD1  CD2  C4
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  C6
CONECT      CE2    3 CZ   CD2  C1
CONECT      CD2    3 CG   CE2  HD2
CONECT      N10    3 CA   C2   H10
CONECT      C2     3 N10  N11  O2
CONECT      N11    3 C    C2   H11
CONECT      C1     3 CE2  C3   H1
CONECT      C3     3 C1   C5   HB
CONECT      C5     3 C3   C6   HC
CONECT      C6     3 CZ   C5   H6
CONECT      C4     4 CA   CG  H41C H42C
CONECT      O3     1 C
CONECT      O2     1 C2
CONECT      HA     1 CA
CONECT      H11    1 N11
CONECT      H10    1 N10
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HB     1 C3
CONECT      HC     1 C5
END   
HET    5NL             30
HETNAM     5NL 5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN
FORMUL      5NL    C14 H12 N2 O2

RESIDUE   5NM     53
CONECT      C10    4 N02  C04  H1   H2
CONECT      C13    4 C15  N03  C14  H3
CONECT      C15    4 C13  C14  H4   H5
CONECT      C22    3 C07  C31  H6
CONECT      C24    3 C06  N21  H7
CONECT      C26    4 C25  C27  H8   H9
CONECT      C28    3 C18  C23  H10
CONECT      C01    3 N02  N03  O17
CONECT      N02    3 C10  C01  C06
CONECT      N03    3 C13  C01  C07
CONECT      C04    3 C10  N05  N08
CONECT      N05    2 C04  C09
CONECT      C06    3 C24  N02  C07
CONECT      C07    3 C22  N03  C06
CONECT      N08    3 C04  C11  C25
CONECT      C09    3 N05  C11  C16
CONECT      C11    3 N08  C09  C18
CONECT      S12    4 O19  O20  C27  C29
CONECT      C14    4 C13  C15  H11  H12
CONECT      C16    3 C09  C23  H13
CONECT      O17    1 C01
CONECT      C18    3 C28  C11  H14
CONECT      O19    1 S12
CONECT      O20    1 S12
CONECT      N21    2 C24  C31
CONECT      C23    3 C28  C16  BR3
CONECT      C25    4 C26  N08  H15  H16
CONECT      C27    4 C26  S12  H17  H18
CONECT      C29    4 S12  H19  H20  H21
CONECT      BR3    1 C23
CONECT      C31    3 C22  N21  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C31
END   
HET    5NM             53
HETSYN     5NM JNJ-49153390
HETNAM     5NM 3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2
HETNAM   2 5NM -yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one
FORMUL      5NM    C21 H22 Br1 N5 O3 S1

RESIDUE   5NN     30
CONECT      CAN    3 CAR  CAL  HAN
CONECT      CAR    3 CAN  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAL  HAO
CONECT      CAL    3 CAN  CAO  CAI
CONECT      CAI    3 CAL  CAH  NAJ
CONECT      CAH    3 CAI  CAE  HAH
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  NAM  CAC
CONECT      NAM    3 CAD HAM1 HAM2
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  CAG
CONECT      CAG    3 CAF  OAK  NAJ
CONECT      OAK    1 CAG
CONECT      NAJ    3 CAI  CAG  HAJ
CONECT      HAN    1 CAN
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAJ    1 NAJ
CONECT     HAM1    1 NAM
CONECT     HAM2    1 NAM
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
END   
HET    5NN             30
HETNAM     5NN 5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE
FORMUL      5NN    C15 H12 N2 O1

RESIDUE   5NO     51
CONECT      C10    3 C05  C09  H1
CONECT      C15    3 C14  N16  N23
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C17  C21  N23
CONECT      C24    4 N23  C25  H4   H5
CONECT      C26    4 C25  C27  H6   H7
CONECT      C01    4 C02  C03  H8   H9
CONECT      C02    4 C01  C03  H10  H11
CONECT      C03    4 C01  C02  N04  H12
CONECT      N04    3 C03  C05  C12
CONECT      C05    3 C10  N04  C06
CONECT      C06    3 C05  C07  N11
CONECT      C07    3 C06  N08  H13
CONECT      N08    2 C07  C09
CONECT      C09    3 C10  N08  H14
CONECT      N11    3 C06  C12  C14
CONECT      C12    3 N04  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 C15  N11  H15  H16
CONECT      N16    2 C15  C17
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      N23    3 C15  C22  C24
CONECT      C25    4 C24  C26  H19  H20
CONECT      C27    4 C26  O28  H21  H22
CONECT      O28    2 C27  H23
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 O28
END   
HET    5NO             51
HETSYN     5NO BMS-433771
HETNAM     5NO 1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]
HETNAM   2 5NO methyl]imidazo[4,5-c]pyridin-2-one
FORMUL      5NO    C21 H23 N5 O2

RESIDUE   5NP     43
CONECT      C10    4 N05  C09  H1   H2
CONECT      C13    3 O02  N04  C14
CONECT      C15    3 C20  O03  N05
CONECT      C17    3 C22  C12  H3
CONECT      C20    3 C15  C26  C25
CONECT      C21    3 N06  C19  H4
CONECT      C22    3 C17  C24  H5
CONECT      C24    3 C22  CL1  C23
CONECT      C26    3 C20  N07  H6
CONECT      C28    3 N07  C27  H7
CONECT      CL1    1 C24
CONECT      O02    1 C13
CONECT      O03    1 C15
CONECT      N04    3 C13  C08  C09
CONECT      N05    3 C10  C15  C08
CONECT      N06    2 C21  C16
CONECT      N07    2 C26  C28
CONECT      C08    4 N04  N05  C11  C12
CONECT      C09    4 C10  N04  H8   H9
CONECT      C11    3 C08  C14  C16
CONECT      C12    3 C17  C08  C18
CONECT      C14    3 C13  C11  C19
CONECT      C16    3 N06  C11  H10
CONECT      C18    3 C12  C23  H11
CONECT      C19    3 C21  C14  H12
CONECT      C23    3 C24  C18  H13
CONECT      C25    3 C20  C27  H14
CONECT      C27    3 C28  C25  H15
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C27
END   
HET    5NP             43
HETSYN     5NP BTA-9881
HETNAM     5NP (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbon
HETNAM   2 5NP yl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-on
HETNAM   3 5NP e
FORMUL      5NP    C21 H15 Cl1 N4 O2

RESIDUE   5NQ     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   N5   H8   H9
CONECT      N5     3 C4   C6   C10
CONECT      C6     3 N5   O31  N7
CONECT      O31    1 C6
CONECT      N7     3 C6   C8   H10
CONECT      C8     3 N7   O32  C9
CONECT      O32    1 C8
CONECT      C9     3 C8   N11  C10
CONECT      N11    3 C9   C33  C12
CONECT      C33    4 N11  C34  H11  H12
CONECT      C34    4 C33  H13  H14  H15
CONECT      C10    3 N5   C9   N13
CONECT      N13    2 C10  C12
CONECT      C12    3 N11  N13  C14
CONECT      C14    4 C12  S15  H16  H17
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  N20  N17
CONECT      N20    2 C16  C19
CONECT      N17    2 C16  N18
CONECT      N18    3 N17  C21  C19
CONECT      C21    3 N18  C26  C22
CONECT      C26    4 C21  H18  H19  H20
CONECT      C19    3 N20  N18  N24
CONECT      N24    2 C19  C23
CONECT      C23    3 N24  C25  C22
CONECT      C25    4 C23  H21  H22  H23
CONECT      C22    3 C21  C23  C27
CONECT      C27    4 C22  C28  H24  H25
CONECT      C28    4 C27  C29  H26  H27
CONECT      C29    4 C28  C30  H28  H29
CONECT      C30    4 C29  H30  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N7
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C30
END   
HET    5NQ             66
HETNAM     5NQ 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]
HETNAM   2 5NQ pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
FORMUL      5NQ    C23 H32 N8 O2 S1

RESIDUE   5NR     38
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 N11  C15  H2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C7     4 C8   C2   H6   H7
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   N11  H11  H12
CONECT      C12    4 C13  N11  H13  H14
CONECT      C13    4 C8   C12  H15  H16
CONECT      C3     3 C4   C2   H17
CONECT      C1     3 C6   C2   H18
CONECT      C2     3 C7   C3   C1
CONECT      N11    3 C14  C10  C12
CONECT      C15    4 C14  N16  H20  H21
CONECT      N16    3 C15  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C3
CONECT      H18    1 C1
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 N16
CONECT      H23    1 N16
END   
HET    5NR             38
HETNAM     5NR 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine
FORMUL      5NR    C14 H22 N2

RESIDUE   5NS     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   S11
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C5   C9   H10
CONECT      O14    2 S11 HO14
CONECT      S11    4 C6   O14  O12  O13
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C4   C8   N15
CONECT      N15    3 C7  HN15 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO14    1 O14
CONECT      H8     1 C8
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
END   
HET    5NS             24
HETNAM     5NS 5-aminonaphthalene-1-sulfonic acid
FORMUL      5NS    C10 H9 N1 O3 S1

RESIDUE   5NT     34
CONECT      O2     1 C10
CONECT      C10    3 O2   N4   C9
CONECT      N4     3 C10  C    H1
CONECT      C      3 N4   N    N1
CONECT      N      3 C    H2   H3
CONECT      C9     3 C10  C1   N3
CONECT      C1     3 C9   N1   C2
CONECT      N1     2 C    C1
CONECT      N3     3 C9   C8   H4
CONECT      C8     3 N3   C2   H5
CONECT      C2     3 C1   C8   C3
CONECT      C3     4 C2   C7   N2   H6
CONECT      C7     4 C3   O1   C6   H7
CONECT      O1     2 C7   H8
CONECT      C6     4 C7   C4   H9   H10
CONECT      C4     4 C6   N2   C5   H11
CONECT      N2     3 C3   C4   H12
CONECT      C5     4 C4   O    H14  H15
CONECT      O      2 C5   H16
CONECT      H1     1 N4
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 N3
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 O1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C4
CONECT      H12    1 N2
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 O
END   
HET    5NT             34
HETNAM     5NT 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxi
HETNAM   2 5NT danyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimid
HETNAM   3 5NT in-4-one
FORMUL      5NT    C11 H15 N5 O3

RESIDUE   5NU     14
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   H4
CONECT      C6     3 N1   C5   H2
CONECT      C5     3 C4   C6   N51
CONECT      N51    3 C5   O53  O52
CONECT      O53    1 N51
CONECT      O52    1 N51
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H4     1 N1
END   
HET    5NU             14
HETNAM     5NU 5-nitrouracil
FORMUL      5NU    C4 H3 N3 O4

RESIDUE   5NV     46
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   CAV
CONECT      N1     3 C6   C2   H1
CONECT      N3     3 C4   CAH  C2
CONECT      CAJ    3 CAK  CAI  H2
CONECT      CAK    3 CAJ  CAL  H3
CONECT      CAL    3 CAK  CL1  CAM
CONECT      CL1    1 CAL
CONECT      CAM    3 CAL  CAN  H4
CONECT      CAN    3 CAM  CAI  H5
CONECT      CAI    3 CAJ  CAN  CAH
CONECT      CAH    4 N3   CAI  H6   H7
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CAT
CONECT      CAT    4 N7   CAU  H8   H9
CONECT      CAU    4 CAT  H10  H11  H12
CONECT      N9     2 C4   C8
CONECT      CAV    4 C8   SAW  H13  H14
CONECT      SAW    2 CAV  CAX
CONECT      CAX    3 SAW  NBB  NAY
CONECT      NBB    2 CAX  CBA
CONECT      CBA    3 NBB  NBC  NAZ
CONECT      NBC    3 CBA  H19  H20
CONECT      NAZ    2 CBA  NAY
CONECT      NAY    3 CAX  NAZ  H23
CONECT      H1     1 N1
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAV
CONECT      H19    1 NBC
CONECT      H20    1 NBC
CONECT      H23    1 NAY
END   
HET    5NV             46
HETNAM     5NV 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3
HETNAM   2 5NV -[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
FORMUL      5NV    C17 H17 Cl1 N8 O2 S1

RESIDUE   5NW     58
CONECT      C1     3 C15  C    C2
CONECT      N5     2 C17  C16
CONECT      C6     3 C7   C5   H1
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C4   O
CONECT      C10    4 O    H3   H4   H5
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C11  N3   H6
CONECT      C13    3 C11  N4   H7
CONECT      C15    3 C1   C16  H8
CONECT      C18    4 C19  N6   H9   H10
CONECT      C19    4 C18  C20  C21  C22
CONECT      C20    4 C19  H11  H12  H13
CONECT      C21    4 C19  H14  H15  H16
CONECT      C22    4 C19  H17  H18  H19
CONECT      N6     3 C18  C17  H20
CONECT      C17    3 N5   N6   C
CONECT      C16    3 N5   C15  H21
CONECT      C      3 C1   C17  N1
CONECT      N1     2 C    C3
CONECT      C3     3 N1   N    N2
CONECT      N      2 C3   C2
CONECT      C2     3 C1   N    H22
CONECT      N2     3 C3   C4   H23
CONECT      C4     3 C9   N2   C5
CONECT      O      2 C9   C10
CONECT      C5     3 C6   C4   H24
CONECT      N4     3 C13  C14  N3
CONECT      C14    4 N4   H25  H26  H27
CONECT      N3     2 C12  N4
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 N6
CONECT      H21    1 C16
CONECT      H22    1 C2
CONECT      H23    1 N2
CONECT      H24    1 C5
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
END   
HET    5NW             58
HETNAM     5NW N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-ne
HETNAM   2 5NW opentylpyrido[3,4-d]pyrimidine-2,8-diamine
FORMUL      5NW    C23 H27 N7 O1

RESIDUE   5NX     55
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C4   C2
CONECT      CAL    3 CAU  CAV  H5
CONECT      CAU    3 CAL  CL   CAJ
CONECT      CL     1 CAU
CONECT      CAJ    3 CAU  CAI  H6
CONECT      CAI    3 CAJ  CAK  H7
CONECT      CAK    3 CAI  CAV  H8
CONECT      CAV    3 CAL  CAK  CAO
CONECT      CAO    4 CAV  N7   H9   H10
CONECT      N7     3 C5   C8   CAO
CONECT      O6     1 C6
CONECT      C2     3 N1   N2   N3
CONECT      N9     3 C4   C8   CBG
CONECT      CBG    4 N9   OAS  CBE  H11
CONECT      OAS    2 CBG  CBF
CONECT      CBE    4 CBG  OAG  CBD  H12
CONECT      OAG    2 CBE  H13
CONECT      CBD    4 CBE  OAF  CBF  H14
CONECT      OAF    2 CBD  H15
CONECT      CBF    4 OAS  CBD  CAN  H16
CONECT      CAN    4 CBF  NAQ  H17  H18
CONECT      NAQ    3 CAN  CAX  H19
CONECT      CAX    3 NAQ  CBA  CAW
CONECT      CBA    3 CAX  OAD  CAZ
CONECT      OAD    1 CBA
CONECT      CAZ    3 CBA  OAC  CAW
CONECT      OAC    1 CAZ
CONECT      CAW    3 CAX  CAZ  OAE
CONECT      OAE    2 CAW  H20
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 CAL
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAK
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CBG
CONECT      H12    1 CBE
CONECT      H13    1 OAG
CONECT      H14    1 CBD
CONECT      H15    1 OAF
CONECT      H16    1 CBF
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 NAQ
CONECT      H20    1 OAE
END   
HET    5NX             55
HETNAM     5NX 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-chlorop
HETNAM   2 5NX henyl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3
HETNAM   3 5NX ,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyc
HETNAM   4 5NX lobut-3-ene-1,2-dione
FORMUL      5NX    C21 H20 Cl1 N6 O7 1+

RESIDUE   5NY     64
CONECT      CL     1 C25
CONECT      C25    3 CL   C24  C20
CONECT      C24    3 C25  C23  H20
CONECT      C23    3 C24  N2   C22
CONECT      N2     3 C23  C27  C26
CONECT      C27    3 N2   N4   H22
CONECT      N4     2 C27  N3
CONECT      N3     2 N4   C26
CONECT      C26    3 N2   N3   H21
CONECT      C22    3 C23  C21  H19
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 C25  C21  C19
CONECT      C19    3 C20  O    N1
CONECT      O      1 C19
CONECT      N1     3 C19  C10  H17
CONECT      C10    4 N1   C9   C13  C11
CONECT      C9     4 C10  N    H7   H6
CONECT      N      3 C9   C4   C8
CONECT      C4     3 N    C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C13    3 C10  C18  C14
CONECT      C18    3 C13  C17  H16
CONECT      C17    3 C18  C16  H15
CONECT      C16    3 C17  C15  H14
CONECT      C15    3 C16  C14  H13
CONECT      C14    3 C13  C15  H12
CONECT      C11    4 C10  C12  H9   H8
CONECT      C12    4 C11  C8   H11  H10
CONECT      C8     3 N    C12  C7
CONECT      C7     3 C8   C5   C28
CONECT      C5     3 C4   C7   C6
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   H2   H1   H
CONECT      C28    3 C7   N8   N5
CONECT      N8     3 C28  N7   H23
CONECT      N7     2 N8   N6
CONECT      N6     2 N7   N5
CONECT      N5     2 C28  N6
CONECT      H20    1 C24
CONECT      H22    1 C27
CONECT      H21    1 C26
CONECT      H19    1 C22
CONECT      H18    1 C21
CONECT      H17    1 N1
CONECT      H7     1 C9
CONECT      H6     1 C9
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H16    1 C18
CONECT      H15    1 C17
CONECT      H14    1 C16
CONECT      H13    1 C15
CONECT      H12    1 C14
CONECT      H9     1 C11
CONECT      H8     1 C11
CONECT      H11    1 C12
CONECT      H10    1 C12
CONECT      H5     1 C6
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H23    1 N8
END   
HET    5NY             64
HETNAM     5NY 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1
HETNAM   2 5NY ,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]in
HETNAM   3 5NY dol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
FORMUL      5NY    C29 H24 Cl1 N9 O1

RESIDUE   5NZ     92
CONECT      N2     3 C8   H1   H2
CONECT      C8     3 N2   C7   C19
CONECT      C7     3 C8   C6   H3
CONECT      C6     3 C7   C5   H4
CONECT      C5     3 C6   C18  C4
CONECT      C19    3 C8   C18  H5
CONECT      C18    3 C5   C19  N3
CONECT      N3     3 C18  C11  C20
CONECT      C11    3 N3   C12  C10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      C10    3 C11  C9   C4
CONECT      C9     3 C10  C1   H11
CONECT      C4     3 C5   C10  C3
CONECT      C3     3 C4   C2   H12
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C9   C2   N1
CONECT      N1     3 C1   H14  H15
CONECT      C20    4 N3   C21  H16  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    4 C21  C24  H20  H21
CONECT      C24    4 C22  C25  H22  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    3 C25  N4   C27
CONECT      N4     3 C26  N5   C28
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   C27
CONECT      C27    3 C26  N6   H26
CONECT      C28    4 N4   C29  H27  H28
CONECT      C29    4 C28  N7   H29  H30
CONECT      N7     3 C29  C30  H31
CONECT      C30    3 N7   C31  C39
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C33    3 C31  C34  N8
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C34  C36  H34
CONECT      C36    3 C32  C35  H35
CONECT      N8     2 C33  C37
CONECT      C37    3 N8   C38  C39
CONECT      C38    4 C37  C42  H36  H37
CONECT      C39    3 C30  C37  C40
CONECT      C40    4 C39  C41  H38  H39
CONECT      C41    4 C40  C42  H40  H41
CONECT      C42    4 C38  C41  H42  H43
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C19
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C9
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N7
CONECT      H32    1 C32
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C40
CONECT      H39    1 C40
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C42
END   
HET    5NZ             92
HETNAM     5NZ 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamin
HETNAM   2 5NZ o)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-
HETNAM   3 5NZ 3,8-diamine
FORMUL      5NZ    C41 H43 N8 1+

RESIDUE   5O0     47
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   C
CONECT      C6     3 N1   O    N2
CONECT      C1     3 C2   C    H3
CONECT      C2     3 C3   C1   CL
CONECT      C9     3 C8   C10  H4
CONECT      O5     2 C16  H5
CONECT      S      4 O1   O2   O3   C11
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C13    3 C14  C12  H6
CONECT      C18    3 C17  C12  H7
CONECT      C17    3 C18  C15  H8
CONECT      C16    3 O5   O4   C15
CONECT      C19    3 C11  C7   H9
CONECT      O4     1 C16
CONECT      O3     2 S    C12
CONECT      C15    3 C17  C16  C14
CONECT      C14    3 C13  C15  H10
CONECT      C8     3 C9   C7   H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 S    C19  C10
CONECT      C12    3 C13  C18  O3
CONECT      C7     3 C19  C8   N2
CONECT      N1     3 C5   C6   H13
CONECT      O      1 C6
CONECT      N      3 C    H14  H15
CONECT      CL     1 C2
CONECT      C      3 C5   C1   N
CONECT      N2     3 C6   C7   H16
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C9
CONECT      H5     1 O5
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C14
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H13    1 N1
CONECT      H14    1 N
CONECT      H15    1 N
CONECT      H16    1 N2
END   
HET    5O0             47
HETNAM     5O0 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]pheny
HETNAM   2 5O0 l]sulfonyloxybenzoic acid
FORMUL      5O0    C20 H16 Cl1 N3 O6 S1

RESIDUE   5O1     59
CONECT      C1     3 C15  C2   C
CONECT      N5     2 C17  C16
CONECT      C6     3 C7   C5   H1
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   O    C4
CONECT      C10    4 O    H3   H4   H5
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C11  N3   H6
CONECT      C13    3 C11  N4   H7
CONECT      C15    3 C1   C16  H8
CONECT      C18    4 C19  C23  N6   H9
CONECT      C19    4 C18  C20  H10  H11
CONECT      C20    4 C19  C21  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  C23  H16  H17
CONECT      C23    4 C18  C22  H18  H19
CONECT      C14    4 N4   H20  H21  H22
CONECT      N4     3 C13  C14  N3
CONECT      N3     2 C12  N4
CONECT      C5     3 C6   C4   H23
CONECT      O      2 C9   C10
CONECT      C4     3 C9   C5   N2
CONECT      N2     3 C4   C3   H24
CONECT      C3     3 N2   N    N1
CONECT      N      2 C3   C2
CONECT      C2     3 C1   N    H25
CONECT      N1     2 C3   C
CONECT      C      3 C1   N1   C17
CONECT      C17    3 N5   C    N6
CONECT      C16    3 N5   C15  H26
CONECT      N6     3 C18  C17  H27
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C5
CONECT      H24    1 N2
CONECT      H25    1 C2
CONECT      H26    1 C16
CONECT      H27    1 N6
END   
HET    5O1             59
HETNAM     5O1 ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-
HETNAM   2 5O1 yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
FORMUL      5O1    C24 H27 N7 O1

RESIDUE   5O2     92
CONECT      N2     3 C7   C6   C20
CONECT      C8     3 C7   C13  C9
CONECT      C7     3 N2   C8   C14
CONECT      C6     3 N2   C5   C4
CONECT      C5     3 C6   C1   H1
CONECT      C19    3 C18  N3   C15
CONECT      C18    3 C19  C17  H2
CONECT      N3     3 C19  H3   H4
CONECT      C11    3 C12  C10  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C8   C12  H7
CONECT      C14    3 C7   C15  C16
CONECT      C15    3 C19  C14  H8
CONECT      C16    3 C14  C17  C4
CONECT      C17    3 C18  C16  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      C4     3 C6   C16  C3
CONECT      C3     3 C4   C2   H12
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C5   C2   N1
CONECT      N1     3 C1   H14  H15
CONECT      C20    4 N2   C21  H16  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    4 C21  C24  H20  H21
CONECT      C24    4 C22  C25  H22  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    3 C25  N4   C27
CONECT      N4     2 C26  N5
CONECT      N5     2 N4   N6
CONECT      N6     3 N5   C27  C28
CONECT      C27    3 C26  N6   H26
CONECT      C28    4 N6   C29  H27  H28
CONECT      C29    4 C28  N7   H29  H30
CONECT      N7     3 C29  C30  H31
CONECT      C30    3 N7   C31  C39
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C33    3 C31  C34  N8
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C34  C36  H34
CONECT      C36    3 C32  C35  H35
CONECT      N8     2 C33  C37
CONECT      C37    3 N8   C38  C39
CONECT      C38    4 C37  C42  H36  H37
CONECT      C39    3 C30  C37  C40
CONECT      C40    4 C39  C41  H38  H39
CONECT      C41    4 C40  C42  H40  H41
CONECT      C42    4 C38  C41  H42  H43
CONECT      H1     1 C5
CONECT      H2     1 C18
CONECT      H3     1 N3
CONECT      H4     1 N3
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N7
CONECT      H32    1 C32
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C40
CONECT      H39    1 C40
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C42
END   
HET    5O2             92
HETSYN     5O2 anti TZ2PA5
HETNAM     5O2 6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamin
HETNAM   2 5O2 o)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-
HETNAM   3 5O2 3,8-diamine
FORMUL      5O2    C41 H43 N8 1+

RESIDUE   5O3     48
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   CL
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    N1
CONECT      C6     3 O    N1   N2
CONECT      C7     3 C8   C19  N2
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C19  S
CONECT      C12    3 C13  C18  N3
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  O4   O3
CONECT      C17    3 C15  C18  H9
CONECT      C18    3 C12  C17  H10
CONECT      C19    3 C7   C11  H11
CONECT      CL     1 C2
CONECT      C      3 C1   C5   N
CONECT      N3     3 C12  S    H12
CONECT      N      3 C    H13  H14
CONECT      O      1 C6
CONECT      N1     3 C5   C6   H15
CONECT      S      4 C11  N3   O1   O2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N2     3 C6   C7   H16
CONECT      O4     1 C16
CONECT      O3     2 C16  H17
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 N3
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H15    1 N1
CONECT      H16    1 N2
CONECT      H17    1 O3
END   
HET    5O3             48
HETNAM     5O3 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phen
HETNAM   2 5O3 yl]sulfonylamino]benzoic acid
FORMUL      5O3    C20 H17 Cl1 N4 O5 S1

RESIDUE   5O4     31
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   O    H3
CONECT      C8     3 C5   O    H4
CONECT      N1     3 N2   C9   H5
CONECT      N2     2 C2   N1
CONECT      N      2 C4   C
CONECT      C      3 C1   N    H6
CONECT      O      2 C7   C8
CONECT      C15    3 C14  C10  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C9
CONECT      C9     3 C3   N1   C10
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 N1
CONECT      H6     1 C
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
END   
HET    5O4             31
HETNAM     5O4 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine
FORMUL      5O4    C16 H11 N3 O1

RESIDUE   5O5     21
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C15
CONECT      C03    3 C02  CL2  C05
CONECT      CL2    1 C03
CONECT      C05    3 C03  C06  H1
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  O08  C15
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  C10  H3   H4
CONECT      C10    3 C09  N11  N14
CONECT      N11    3 C10  N12  H5
CONECT      N12    2 N11  N13
CONECT      N13    2 N12  N14
CONECT      N14    2 C10  N13
CONECT      C15    3 C02  C07  H6
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 N11
CONECT      H6     1 C15
END   
HET    5O5             21
HETNAM     5O5 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tet
HETNAM   2 5O5 razole
FORMUL      5O5    C8 H6 Cl2 N4 O1

RESIDUE   5O6     26
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C14
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C13
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07  H6   H7   H8
CONECT      C09    3 C07  C10  H9
CONECT      C10    3 C09  O11  O12
CONECT      O11    2 C10  H10
CONECT      O12    1 C10
CONECT      C13    3 C06  C14  H11
CONECT      C14    3 C03  C13  H12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 O11
CONECT      H11    1 C13
CONECT      H12    1 C14
END   
HET    5O6             26
HETNAM     5O6 (~{E})-3-(4-methoxyphenyl)but-2-enoic acid
FORMUL      5O6    C11 H12 O3

RESIDUE   5O7     45
CONECT      C10    4 N3   H1   H2   H3
CONECT      C13    3 C14  C12  H4
CONECT      C14    3 C13  O1   C15
CONECT      C17    4 O    H5   H6   H7
CONECT      C18    4 O1   H8   H9   H10
CONECT      O1     2 C14  C18
CONECT      C12    3 C13  C11  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  O    C11
CONECT      O      2 C17  C16
CONECT      C11    3 C12  C16  N5
CONECT      N5     3 C11  C    H13
CONECT      C      3 N5   N1   N
CONECT      N1     2 C    C3
CONECT      C3     3 N1   C2   H14
CONECT      C2     3 C3   C4   C1
CONECT      C4     3 C2   C5   H15
CONECT      C5     3 C4   N2   H16
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C1   C7
CONECT      C1     3 C2   C6   N
CONECT      N      2 C    C1
CONECT      C7     3 C6   C9   C8
CONECT      C9     3 C7   N4   H17
CONECT      N4     2 C9   N3
CONECT      N3     3 C10  N4   C8
CONECT      C8     3 C7   N3   H18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 N5
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C9
CONECT      H18    1 C8
END   
HET    5O7             45
HETNAM     5O7 ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyri
HETNAM   2 5O7 do[3,4-d]pyrimidin-2-amine
FORMUL      5O7    C19 H18 N6 O2

RESIDUE   5O8     54
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C4   C2
CONECT      CAM    3 CAK  CAW  H5
CONECT      CAK    3 CAM  CAJ  H6
CONECT      CAJ    3 CAK  CAL  H7
CONECT      CAL    3 CAJ  CAN  H8
CONECT      CAN    3 CAL  CAW  H9
CONECT      CAW    3 CAM  CAN  CAQ
CONECT      CAQ    4 CAW  N7   H10  H11
CONECT      N7     3 C5   C8   CAQ
CONECT      O6     1 C6
CONECT      C2     3 N1   N2   N3
CONECT      N9     3 C4   C8   CBD
CONECT      CBD    4 N9   OAU  CBB  H12
CONECT      OAU    2 CBD  CBC
CONECT      CBB    4 CBD  OAF  CBA  H13
CONECT      OAF    2 CBB  H14
CONECT      CBA    4 CBB  OAE  CBC  H15
CONECT      OAE    2 CBA  H16
CONECT      CBC    4 OAU  CBA  CAP  H17
CONECT      CAP    4 CBC  NAS  H18  H19
CONECT      NAS    3 CAP  SBH  H20
CONECT      SBH    4 NAS  OAC  OAD  CBG
CONECT      OAC    1 SBH
CONECT      OAD    1 SBH
CONECT      CBG    4 SBH  FAH  FAI  FAG
CONECT      FAH    1 CBG
CONECT      FAI    1 CBG
CONECT      FAG    1 CBG
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 CAM
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CBD
CONECT      H13    1 CBB
CONECT      H14    1 OAF
CONECT      H15    1 CBA
CONECT      H16    1 OAE
CONECT      H17    1 CBC
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 NAS
END   
HET    5O8             54
HETNAM     5O8 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanyl
HETNAM   2 5O8 idene-7-(phenylmethyl)-1~{H}-purin-7-ium-9-yl]-3,4-bis(
HETNAM   3 5O8 oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)metha
HETNAM   4 5O8 nesulfonamide
FORMUL      5O8    C18 H20 F3 N6 O6 S1 1+

RESIDUE   5OA     42
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C22  N4   H3
CONECT      C11    3 C12  C10  H4
CONECT      C12    3 C11  C13  C7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H5
CONECT      C16    3 N1   N15  N17
CONECT      C18    3 C13  N17  N19
CONECT      C22    4 C3   H6   H7   H8
CONECT      C23    4 C5   H9   H10  H11
CONECT      N1     3 C2   C16  C6
CONECT      N4     3 C3   C5   H12
CONECT      C5     4 C23  N4   C6   H14
CONECT      C6     4 N1   C5   H15  H16
CONECT      C7     3 C12  C8   CL2
CONECT      C8     3 C7   C9   CL1
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C11  C9   H18
CONECT      N15    2 C14  C16
CONECT      N17    2 C16  C18
CONECT      N19    3 C18  H19  H20
CONECT      CL1    1 C8
CONECT      CL2    1 C7
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 N4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 N19
CONECT      H20    1 N19
END   
HET    5OA             42
HETSYN     5OA SHP836
HETNAM     5OA 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimet
HETNAM   2 5OA hylpiperazin-1-yl]pyrimidin-4-amine
FORMUL      5OA    C16 H19 Cl2 N5

RESIDUE   5OB     19
CONECT      N3     3 C2   C3A H31N
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      O10    2 C5   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT     H31N    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5OB             19
HETNAM     5OB 5-METHOXYBENZIMIDAZOLE
FORMUL      5OB    C8 H8 N2 O1

RESIDUE   5OC     35
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H13
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP3    1 P
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
CONECT      OP2    2 P   HOP2
CONECT      H13    1 O5
xxCONECT     HOP2    1 OP2
END   
HET    5OC             35
HETNAM     5OC 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)
FORMUL      5OC    C9 H14 N3 O8 P1

RESIDUE   5OD     42
CONECT      C1     3 N2   C6   C8
CONECT      C3     3 N2   C4   H1
CONECT      C11    4 C12  C10  H2   H3
CONECT      C12    4 C11  C13  C23  N22
CONECT      C13    4 C12  C14  H4   H5
CONECT      C14    4 C13  N9   H6   H7
CONECT      C15    3 C16  C8   CL1
CONECT      C16    3 C15  C17  CL2
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C8   H10
CONECT      C23    4 C12  H11  H12  H13
CONECT      N2     2 C1   C3
CONECT      C4     3 C3   N5   N9
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   H14  H15
CONECT      C8     3 C1   C15  C19
CONECT      N9     3 C14  C4   C10
CONECT      C10    4 C11  N9   H16  H17
CONECT      CL1    1 C15
CONECT      CL2    1 C16
CONECT      N22    3 C12  H18  H19
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 N7
CONECT      H15    1 N7
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 N22
CONECT      H19    1 N22
END   
HET    5OD             42
HETSYN     5OD SHP099
HETNAM     5OD 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloran
HETNAM   2 5OD yl)phenyl]pyrazin-2-amine
FORMUL      5OD    C16 H19 Cl2 N5

RESIDUE   5OE     51
CONECT      C21    4 N6   H1   H2   H3
CONECT      N6     3 C21  C19  N7
CONECT      C19    3 N6   C18  H4
CONECT      N7     2 N6   C20
CONECT      C20    3 N7   C18  H5
CONECT      C18    3 C19  C20  C17
CONECT      C17    3 C18  N5   C
CONECT      N5     2 C17  C16
CONECT      C16    3 N5   C15  H6
CONECT      C15    3 C16  C1   H7
CONECT      C1     3 C15  C    C2
CONECT      C      3 C17  C1   N1
CONECT      N1     2 C    C3
CONECT      C3     3 N1   N    N2
CONECT      N      2 C3   C2
CONECT      C2     3 C1   N    H8
CONECT      N2     3 C3   C4   H9
CONECT      C4     3 N2   C9   C5
CONECT      C9     3 C4   O    C8
CONECT      O      2 C9   C10
CONECT      C10    4 O    H10  H11  H12
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C8   C6   C11
CONECT      C6     3 C7   C5   H14
CONECT      C5     3 C4   C6   H15
CONECT      C11    3 C7   C13  C12
CONECT      C13    3 C11  N4   H16
CONECT      N4     2 C13  N3
CONECT      N3     3 N4   C14  C12
CONECT      C14    4 N3   H17  H18  H19
CONECT      C12    3 C11  N3   H20
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C2
CONECT      H9     1 N2
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C8
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C12
END   
HET    5OE             51
HETNAM     5OE ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-me
HETNAM   2 5OE thylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
FORMUL      5OE    C22 H20 N8 O1

RESIDUE   5OF     23
CONECT      C10    3 C15  C08  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C05  C14
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    4 C02  C05  H3   H4
CONECT      C05    3 C15  C04  N06
CONECT      N06    2 C05  N07
CONECT      N07    3 N06  C08  H5
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C13  C15  H8
CONECT      H1     1 C13
CONECT      H2     1 O03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 N07
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
END   
HET    5OF             23
HETNAM     5OF 2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid
FORMUL      5OF    C10 H8 N2 O3

RESIDUE   5OG     36
CONECT      O3     1 C12
CONECT      C12    3 O3   N2   C11
CONECT      N2     3 C12  O4   H1
CONECT      O4     2 N2   H2
CONECT      C11    3 C12  C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C9     3 C10  C8   C13
CONECT      C8     3 C9   C7   H5
CONECT      C13    3 C9   C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C7   H8
CONECT      C7     3 C8   C15  S
CONECT      S      4 C7   O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S    C1   H9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H10
CONECT      C5     3 C6   C4   H11
CONECT      C4     3 C5   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      H1     1 N2
CONECT      H2     1 O4
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 N1
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C2
END   
HET    5OG             36
HETNAM     5OG Belinostat
FORMUL      5OG    C15 H14 N2 O4 S1

RESIDUE   5OH     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NP   CR   HP
CONECT      NP     3 CB   CQ   HNP
CONECT      CQ     3 NP   NQ   NR
CONECT      NQ     3 CQ   HNQ HNQA
CONECT      CR     4 CB   CS   HR   HRA
CONECT      NR     2 CQ   CS
CONECT      CS     4 CR   NR   OS   HS
CONECT      OS     2 CS   HOS
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HP     1 CB
CONECT      HNP    1 NP
CONECT      HNQ    1 NQ
CONECT     HNQA    1 NQ
CONECT      HR     1 CR
CONECT      HRA    1 CR
CONECT      HS     1 CS
CONECT      HOS    1 OS
CONECT      HXT    1 OXT
END   
HET    5OH             25
HETNAM     5OH (2S)-amino[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydro
HETNAM   2 5OH pyrimidin-4-yl]ethanoic acid
FORMUL      5OH    C6 H12 N4 O3

RESIDUE   5OI     45
CONECT      C13    4 C18  H32  H33  H34
CONECT      C18    4 C13  C16  C14  H43
CONECT      C17    4 C16  C11  N22  H42
CONECT      C16    4 C18  C17  H40  H41
CONECT      C15    4 C12  C10  H39  H38
CONECT      C11    3 C17  N20  N21
CONECT      C12    4 C15  H30  H31  H29
CONECT      C1     3 C2   C7   H24
CONECT      C2     3 C1   C8   H25
CONECT      C3     3 C6   C7   H26
CONECT      C4     3 C9   N19  H27
CONECT      C5     3 N19  O23  H28
CONECT      C6     3 C3   C8   C10
CONECT      C7     3 C1   C3   C9
CONECT      C8     3 C2   C6   N20
CONECT      C9     3 C4   C7   O23
CONECT      C10    3 C15  C6   N21
CONECT      C14    4 C18  H37  H35  H36
CONECT      N19    2 C4   C5
CONECT      N20    2 C11  C8
CONECT      N21    2 C11  C10
CONECT      N22    3 C17  H44  H1
CONECT      O23    2 C5   C9
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H43    1 C18
CONECT      H42    1 C17
CONECT      H40    1 C16
CONECT      H41    1 C16
CONECT      H39    1 C15
CONECT      H38    1 C15
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H29    1 C12
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H37    1 C14
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H44    1 N22
CONECT      H1     1 N22
END   
HET    5OI             45
HETNAM     5OI (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-m
HETNAM   2 5OI ethylbutan-1-amine
FORMUL      5OI    C18 H22 N4 O1

RESIDUE   5OJ     41
CONECT      O4     1 C7
CONECT      C7     3 O4   N2   C6
CONECT      N2     3 C7   C14  C8
CONECT      C14    4 N2   C15  H1   H2
CONECT      C15    4 C14  O3   H3   H4
CONECT      O3     2 C15  H5
CONECT      C8     3 N2   C13  C9
CONECT      C13    3 C8   C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C8   C10  H10
CONECT      C6     4 C7   C5   H11  H12
CONECT      C5     3 C6   C4   C16
CONECT      C4     3 C5   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      C16    3 C5   C17  H15
CONECT      C17    3 C16  C2   H16
CONECT      C2     3 C3   C17  C1
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   O2   H17
CONECT      O2     2 N1   H18
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 O3
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 N1
CONECT      H18    1 O2
END   
HET    5OJ             41
HETSYN     5OJ HPOB
HETNAM     5OJ 4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethy
HETNAM   2 5OJ l]-~{N}-oxidanyl-benzamide
FORMUL      5OJ    C17 H18 N2 O4

RESIDUE   5OK     38
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C18  O24
CONECT      N03    3 S02  C04  H1
CONECT      C04    3 N03  C05  C17
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  C15
CONECT      C07    2 C06  C08
CONECT      C08    2 C07  C09
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  N12  O14
CONECT      N12    3 C11  O13  H5
CONECT      O13    2 N12  H6
CONECT      O14    1 C11
CONECT      C15    3 C06  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C04  C16  H9
CONECT      C18    3 S02  C19  C23
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C18  C22  H14
CONECT      O24    1 S02
CONECT      H1     1 N03
CONECT      H2     1 C05
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 N12
CONECT      H6     1 O13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C23
END   
HET    5OK             38
HETNAM     5OK Oxamflatin
FORMUL      5OK    C17 H14 N2 O4 S1

RESIDUE   5OL     32
CONECT      CA     4 N    C    C03  H1
CONECT      N      3 CA   H2   H3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C03    4 CA   C04  H5   H6
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  N07  H11  H12
CONECT      N07    3 C06  C08  H13
CONECT      C08    4 N07  O02  O01  C11
CONECT      O02    2 C08  H15
CONECT      O01    2 C08  H16
CONECT      C11    4 C08  H17  H18  H19
CONECT      OXT    2 C    H20
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 N07
CONECT      H15    1 O02
CONECT      H16    1 O01
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 OXT
END   
HET    5OL             32
HETNAM     5OL N~6~-(1,1-dihydroxyethyl)-L-lysine
FORMUL      5OL    C8 H18 N2 O4

RESIDUE   5OM     35
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  O02  C30
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  N09  C27  H12
CONECT      N09    3 C08  H13  H14
CONECT      C27    3 C08  O28  OXT
CONECT      O28    1 C27
CONECT      O02    2 C02  H16
CONECT      C30    4 C02  C31  O32  H17
CONECT      C31    4 C30  O32  H18  H19
CONECT      O32    2 C30  C31
CONECT      OXT    2 C27  H20
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 N09
CONECT      H14    1 N09
CONECT      H16    1 O02
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 OXT
END   
HET    5OM             35
HETNAM     5OM (2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic
HETNAM   2 5OM  acid
FORMUL      5OM    C10 H19 N1 O5

RESIDUE   5ON     39
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  C23
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  O09  C21
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  C11  H5   H6
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H12
CONECT      O19    1 C17
CONECT      C20    3 C11  C15  H13
CONECT      C21    3 C08  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C06  C22  H16
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 O18
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
END   
HET    5ON             39
HETNAM     5ON (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]ph
HETNAM   2 5ON enyl]prop-2-enoic acid
FORMUL      5ON    C18 H16 O5

RESIDUE   5OO     19
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O13
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C12
CONECT      C06    3 C05  CL1  C08
CONECT      CL1    1 C06
CONECT      C08    3 C06  C09  H4
CONECT      C09    3 C08  CL2  C11
CONECT      CL2    1 C09
CONECT      C11    3 C09  C12  H5
CONECT      C12    3 C05  C11  H6
CONECT      O13    1 C02
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 C11
CONECT      H6     1 C12
END   
HET    5OO             19
HETNAM     5OO (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
FORMUL      5OO    C9 H6 Cl2 O2

RESIDUE   5OP     55
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   O4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   O1   C11  H10
CONECT      O1     2 C10  HO1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   C13
CONECT      O2     1 C12
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O3   O5
CONECT      O3     2 C20  HO3
CONECT      O4     1 C6
CONECT      O5     1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO3    1 O3
END   
HET    5OP             55
HETSYN     5OP 15-OXO-PGE2
HETNAM     5OP (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC AC
HETNAM   2 5OP ID
FORMUL      5OP    C20 H30 O5

RESIDUE   5OQ     47
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C
CONECT      C10    3 C4   C11  H3
CONECT      C11    3 C10  N3   N2
CONECT      C12    3 C3   N2   H4
CONECT      C13    3 C14  C18  N3
CONECT      C14    3 C13  C15  H5
CONECT      C6     3 C5   C8   C7
CONECT      C16    3 C15  O1   C17
CONECT      C15    3 C14  C16  H6
CONECT      C20    4 O1   H7   H8   H9
CONECT      O1     2 C16  C20
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C13  C17  O
CONECT      O      2 C18  C19
CONECT      C19    4 O    H11  H12  H13
CONECT      N3     3 C11  C13  H14
CONECT      N2     2 C11  C12
CONECT      C      3 C1   C5   H15
CONECT      C8     3 C6   N1   H16
CONECT      N1     2 C8   N
CONECT      N      3 N1   C9   C7
CONECT      C9     4 N    H17  H18  H19
CONECT      C7     3 C6   N    H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N3
CONECT      H15    1 C
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C7
END   
HET    5OQ             47
HETNAM     5OQ ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoq
HETNAM   2 5OQ uinolin-3-amine
FORMUL      5OQ    C21 H20 N4 O2

RESIDUE   5OR     27
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C18
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C05  N07  C15
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  N14
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H6
CONECT      C13    3 C11  N14  H7
CONECT      N14    3 C08  C13  C15
CONECT      C15    3 C06  N14  I16
CONECT      I16    1 C15
CONECT      C17    3 C05  C18  H8
CONECT      C18    3 C02  C17  H9
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 O12
CONECT      H7     1 C13
CONECT      H8     1 C17
CONECT      H9     1 C18
END   
HET    5OR             27
HETNAM     5OR 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-o
HETNAM   2 5OR l
FORMUL      5OR    C13 H9 I1 N2 O2

RESIDUE   5OS     31
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C21
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C19
CONECT      C06    3 C05  C07  C10
CONECT      C07    3 C06  O08  H4
CONECT      O08    2 C07  C09
CONECT      C09    3 O08  C10  H5
CONECT      C10    3 C06  C09  C11
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C14  H8
CONECT      C16    3 C14  C17  H9
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      C19    3 C05  CL2  C21
CONECT      CL2    1 C19
CONECT      C21    3 C02  C19  H10
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 O15
CONECT      H9     1 C16
CONECT      H10    1 C21
END   
HET    5OS             31
HETNAM     5OS 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3
HETNAM   2 5OS -yl]phenol
FORMUL      5OS    C16 H10 Cl2 O3

RESIDUE   5OT     33
CONECT      CAP    3 CAO  CAK  H1
CONECT      CAO    3 CAP  IAQ  CAN
CONECT      IAQ    1 CAO
CONECT      CAN    3 CAO  CAM  H2
CONECT      CAM    3 CAN  CAL  H3
CONECT      CAL    3 CAM  CAK  H4
CONECT      CAK    3 CAP  CAL  NAI
CONECT      NAI    3 CAK  CAH  H5
CONECT      CAH    3 NAI  SAJ  NAG
CONECT      SAJ    1 CAH
CONECT      NAG    3 CAH  CAD  H8
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H9
CONECT      CAB    3 CAC  CAA  H10
CONECT      CAA    3 CAB  SAR  CAF
CONECT      SAR    4 CAA  OAS  OAT  NAU
CONECT      OAS    1 SAR
CONECT      OAT    1 SAR
CONECT      NAU    3 SAR  H11  H12
CONECT      CAF    3 CAA  CAE  H13
CONECT      CAE    3 CAD  CAF  H14
CONECT      H1     1 CAP
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAL
CONECT      H5     1 NAI
CONECT      H8     1 NAG
CONECT      H9     1 CAC
CONECT      H10    1 CAB
CONECT      H11    1 NAU
CONECT      H12    1 NAU
CONECT      H13    1 CAF
CONECT      H14    1 CAE
END   
HET    5OT             33
HETNAM     5OT 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea
FORMUL      5OT    C13 H12 I1 N3 O2 S2

RESIDUE   5OU     34
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N3     3 C4   C2   CAI
CONECT      CAU    4 CAT  H3   H4   H5
CONECT      CAT    4 CAU  N7   H6   H7
CONECT      N7     3 C5   C8   CAT
CONECT      N9     2 C4   C8
CONECT      O6     1 C6
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAI    4 N3   CAJ  H8   H9
CONECT      CAJ    3 CAI  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CL   CAN
CONECT      CL     1 CAM
CONECT      CAN    3 CAM  CAO  H12
CONECT      CAO    3 CAJ  CAN  H13
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAU
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAO
END   
HET    5OU             34
HETNAM     5OU 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
FORMUL      5OU    C14 H13 Cl1 N4 O2

RESIDUE   5OV     29
CONECT      C1     4 C2   C7   N1   H2
CONECT      C2     4 C1   C3   O3   H3
CONECT      C3     4 C2   C4   C5   H4
CONECT      C4     4 C3   O4   H5   H6
CONECT      C5     4 C3   C6   O5   H8
CONECT      C6     4 C5   C7   O6   H10
CONECT      C7     4 C1   C6   O7   H12
CONECT      N1     3 C1   S1   H1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      O2     1 S1
CONECT      O3     2 C2   S1
CONECT      O4     2 C4   H7
CONECT      O5     2 C5   H9
CONECT      O6     2 C6   H11
CONECT      O7     2 C7   H13
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H8     1 C5
CONECT      H10    1 C6
CONECT      H12    1 C7
CONECT      H1     1 N1
CONECT      H7     1 O4
CONECT      H9     1 O5
CONECT      H11    1 O6
CONECT      H13    1 O7
END   
HET    5OV             29
HETSYN     5OV Cyclophellitol Sulfamidate probe KK131
HETNAM     5OV (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidany
HETNAM   2 5OV lidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxath
HETNAM   3 5OV iazole-4,5,6-triol
FORMUL      5OV    C7 H13 N O7 S

RESIDUE   5OW     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2'
CONECT      C3     3 C2   C4   O3
CONECT      C7     3 O8   O9   C1
CONECT      O8     2 C7   H1
CONECT      CA     4 CB   N    C    H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      CD     4 CE   CG   H5   H6
CONECT      CE     4 CD   NZ   H7   H8
CONECT      CG     4 CB   CD   H9   H10
CONECT      O9     1 C7
CONECT      C1     4 C7   C10  N4   H11
CONECT      C10    4 C1   S11  H12  H13
CONECT      S11    2 C10  H14
CONECT      N4     2 C1   C4'
CONECT      C4'    3 N4   C4   NZ
CONECT      C4     3 C3   C4'  C5
CONECT      C5     3 C4   C5'  C6
CONECT      C5'    4 C5   OP4  H15  H16
CONECT      OP4    2 C5'  P
CONECT      P      4 OP4  OP3  OP2  OP1
CONECT      OP3    2 P    H17
CONECT      OP2    2 P    H18
CONECT      OP1    1 P
CONECT      C6     3 N1   C5   H19
CONECT      C2'    4 C2   H20  H21  H22
CONECT      O3     2 C3   H23
CONECT      NZ     3 CE   C4'  H24
CONECT      N      3 CA   H25  H26
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 O8
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CD
CONECT      H6     1 CD
CONECT      H7     1 CE
CONECT      H8     1 CE
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 C1
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 S11
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 OP3
xxCONECT      H18    1 OP2
CONECT      H19    1 C6
CONECT      H20    1 C2'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H23    1 O3
CONECT      H24    1 NZ
CONECT      H25    1 N
CONECT      H26    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    5OW             59
HETNAM     5OW (2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5
HETNAM   2 5OW -(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxid
HETNAM   3 5OW anyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimido
HETNAM   4 5OW yl]amino]hexanoic acid
FORMUL      5OW    C17 H27 N4 O9 P1 S1

RESIDUE   5OX     60
CONECT      O24    1 C23
CONECT      C23    3 O24  O25  C22
CONECT      O25    2 C23  H1
CONECT      C22    4 C23  C21  H2   H3
CONECT      C21    4 C22  C20  H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C19    3 C20  O26  C18
CONECT      O26    1 C19
CONECT      C18    4 C19  C17  H8   H9
CONECT      C17    3 C18  C16  H10
CONECT      C16    3 C17  C15  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C11    4 C12  C10  H18  H19
CONECT      C10    3 C11  C9   H20
CONECT      C9     3 C10  C8   H21
CONECT      C8     4 C9   C7   H22  H23
CONECT      C7     3 C8   C6   H24
CONECT      C6     3 C7   C5   H25
CONECT      C5     4 C6   C4   H26  H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C1     4 C2   H32  H33  H34
CONECT      H1     1 O25
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C6
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C1
END   
HET    5OX             60
HETNAM     5OX (7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaen
HETNAM   2 5OX oic acid
FORMUL      5OX    C23 H34 O3

RESIDUE   5OY     24
CONECT      OAC    2 PAL  H1
CONECT      PAL    4 OAC  OAE  OAF  CAI
CONECT      OAE    1 PAL
CONECT      OAF    2 PAL  H2
CONECT      CAI    4 PAL  CAG  H3   H4
CONECT      CAG    4 CAI  CB   H5   H12
CONECT      CB     4 CAG  CA   H6   H13
CONECT      CA     4 CB   N    C    H7
CONECT      N      3 CA   H8   H9
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H11
CONECT      OXT    1 C
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAF
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H12    1 CAG
CONECT      H6     1 CB
CONECT      H13    1 CB
CONECT      H7     1 CA
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 O
END   
HET    5OY             24
HETSYN     5OY (2~{S})-2-azanyl-5-phosphono-pentanoic acid
HETNAM     5OY 5-phosphono-L-norvaline
FORMUL      5OY    C5 H12 N1 O5 P1

RESIDUE   5OZ     13
CONECT      O      1 C02
CONECT      C01    4 C02  C03  C    H2
CONECT      C02    3 O    C01  H3
CONECT      C03    4 C01  H5   H6   H7
CONECT      C      4 C01  H8   H9   H10
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    5OZ             13
HETSYN     5OZ Isobutyraldehyde
HETNAM     5OZ 2-methylpropanal
FORMUL      5OZ    C4 H8 O1

RESIDUE   5P1     30
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C21
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C20
CONECT      C06    3 C05  N07  C15
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  N14
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H6
CONECT      C13    3 C11  N14  H7
CONECT      N14    3 C08  C13  C15
CONECT      C15    3 C06  N14  C16
CONECT      C16    4 C15  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    3 C05  C21  H8
CONECT      C21    3 C02  C20  H9
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 O12
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C21
END   
HET    5P1             30
HETNAM     5P1 2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]py
HETNAM   2 5P1 ridin-6-ol
FORMUL      5P1    C14 H9 F3 N2 O2

RESIDUE   5P2     59
CONECT      C4     4 C5   N3   H1   H2
CONECT      C14    3 C13  C15  C36
CONECT      C5     4 C4   C6   N7   H3
CONECT      C6     4 C5   N3   H4   H5
CONECT      C8     3 C9   C12  N7
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   N11  H7
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C14  C12  H8
CONECT      N3     3 C4   C6   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 N3   C1   H13  H14
CONECT      N7     3 C5   C8   N11
CONECT      N11    2 C10  N7
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  O18
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C24
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  C25
CONECT      C25    2 C24  N26
CONECT      N26    1 C25
CONECT      S27    4 C22  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27  C31  H20
CONECT      C31    3 N30  N32  S35
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  N34  H21
CONECT      N34    2 C33  S35
CONECT      S35    2 C31  N34
CONECT      C36    4 C14  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 N30
CONECT      H21    1 C33
END   
HET    5P2             59
HETSYN     5P2 GX-936
HETNAM     5P2 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(
HETNAM   2 5P2 trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)be
HETNAM   3 5P2 nzenesulfonamide
FORMUL      5P2    C24 H20 F3 N7 O3 S2

RESIDUE   5P3     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL11
CONECT      C6     3 C1   C5   O10
CONECT      C7     3 C1   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      O10    2 C6  HO10
CONECT     CL11    1 C5
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    5P3             26
HETSYN     5P3 5-Phenyl,3-chlorosalicylic acid
HETNAM     5P3 5-chloro-4-hydroxybiphenyl-3-carboxylic acid
FORMUL      5P3    C13 H9 Cl1 O3

RESIDUE   5P4     50
CONECT      O3     1 C3
CONECT      C4     4 C5   C15  N    H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   N1   C7   H4
CONECT      N1     3 C6   C8   C10
CONECT      C7     4 C6   H5   H6   H7
CONECT      C8     3 N1   C9   O1
CONECT      C9     4 C8   H8   H9   H10
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C4   C10  C14
CONECT      C3     3 O3   O    N
CONECT      O      2 C3   C1
CONECT      C1     4 O    C2   C    H14
CONECT      C2     4 C1   H15  H16  H17
CONECT      C      4 C1   H18  H19  H20
CONECT      N      3 C4   C3   H21
CONECT      O1     1 C8
CONECT      C16    3 C13  O2   C17
CONECT      O2     2 C16  C19
CONECT      C19    3 O2   C18  H22
CONECT      C18    3 C19  C17  H23
CONECT      C17    3 C16  C18  H24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 N
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C17
END   
HET    5P4             50
HETNAM     5P4 propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-y
HETNAM   2 5P4 l)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
FORMUL      5P4    C20 H24 N2 O4

RESIDUE   5P5     67
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   O51  O52  O53
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C8   O13  H7   H7A
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H9   H9A
CONECT      C10    3 C11  O15  O16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 P1  HO11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    1 P1
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O13    2 P1   C7
CONECT      C14    3 O14  C15  O17
CONECT      O14    2 C8   C14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      O15    2 C9   C10
CONECT      C16    4 C15  C17  H16 H16A
CONECT      O16    1 C10
CONECT      C17    4 C16  H17 H17A H17B
CONECT      O17    1 C14
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
CONECT     H12A    1 C12
CONECT     H13B    1 C13
CONECT     H16A    1 C16
CONECT     H17B    1 C17
END   
HET    5P5             67
HETNAM     5P5 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetra
HETNAM   2 5P5 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p
HETNAM   3 5P5 ropane-1,2-diyl dibutanoate
FORMUL      5P5    C17 H32 O16 P2

RESIDUE   5P6     44
CONECT      C13    3 C12  C4   C5
CONECT      C18    4 C19  C20  H39  H40
CONECT      C17    4 C20  H36  H37  H38
CONECT      C16    4 C20  H33  H34  H35
CONECT      C15    3 C19  C6   N23
CONECT      C19    4 C18  C15  N24  H41
CONECT      C20    4 C18  C17  C16  H42
CONECT      C11    3 C7   C10  C14
CONECT      C12    3 C13  C2   C7
CONECT      C1     2 C10  N21
CONECT      C2     3 C12  C3   H25
CONECT      C3     3 C2   C14  H26
CONECT      C4     3 C13  C8   H27
CONECT      C5     3 C13  C9   H28
CONECT      C6     3 C15  C10  H29
CONECT      C7     3 C11  C12  H30
CONECT      C8     3 C4   N22  H31
CONECT      C9     3 C5   N22  H32
CONECT      C10    3 C11  C1   C6
CONECT      C14    3 C11  C3   N23
CONECT      N21    1 C1
CONECT      N22    2 C8   C9
CONECT      N23    2 C15  C14
CONECT      N24    3 C19  H1   H43
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H36    1 C17
CONECT      H37    1 C17
CONECT      H38    1 C17
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H41    1 C19
CONECT      H42    1 C20
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H32    1 C9
CONECT      H1     1 N24
CONECT      H43    1 N24
END   
HET    5P6             44
HETNAM     5P6 2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinolin
HETNAM   2 5P6 e-4-carbonitrile
FORMUL      5P6    C20 H20 N4

RESIDUE   5P7     37
CONECT      O2     2 C1   H2
CONECT      C1     4 O2   C2   C    H1
CONECT      C2     4 C1   O1   C3   HA
CONECT      O1     2 C2   HB
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     4 C3   O   H51C H52C
CONECT      O      2 C5   HC
CONECT      C4     4 C3   C   H41C H42C
CONECT      C      4 C1   C4   N    H
CONECT      N      3 C    C6   HD
CONECT      C6     3 N    C9   N1
CONECT      C9     3 C6   C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  N2
CONECT      N2     2 C8   C7
CONECT      C7     3 N2   N1   H7
CONECT      N1     2 C6   C7
CONECT      H2     1 O2
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      H      1 C
CONECT      HB     1 O1
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      HC     1 O
CONECT      HD     1 N
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H7     1 C7
END   
HET    5P7             37
HETNAM     5P7 (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino
HETNAM   2 5P7 )cyclopentane-1,2-diol
FORMUL      5P7    C14 H17 N3 O3

RESIDUE   5P8     49
CONECT      C23    2 C19  N24
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C6     3 C5   C1   H3
CONECT      C15    3 C10  C14  H4
CONECT      C4     3 C5   N3   H5
CONECT      C19    3 C23  C18  N20
CONECT      C5     3 C6   C4   C18
CONECT      C18    3 C19  C5   C22
CONECT      C11    3 C12  C10  C27
CONECT      C10    3 C15  C11  C8
CONECT      C1     3 C6   C2   O7
CONECT      C14    3 C13  C15  F16
CONECT      C22    3 C18  C28  N21
CONECT      C2     3 C1   N3   N17
CONECT      C27    3 C11  N26  O30
CONECT      C28    4 C22  N26  H6   H7
CONECT      C8     4 C10  C9   O7   H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      C25    4 N20  H12  H13  H14
CONECT      C29    4 N26  H15  H16  H17
CONECT      N24    1 C23
CONECT      N3     2 C4   C2
CONECT      N21    2 C22  N20
CONECT      N20    3 C19  C25  N21
CONECT      N26    3 C27  C28  C29
CONECT      N17    3 C2   H18  H19
CONECT      O30    1 C27
CONECT      O7     2 C1   C8
CONECT      F16    1 C14
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C4
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 N17
CONECT      H19    1 N17
END   
HET    5P8             49
HETNAM     5P8 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,
HETNAM   2 5P8 16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11
HETNAM   3 5P8 ]benzoxadiazacyclotetradecine-3-carbonitrile
FORMUL      5P8    C21 H19 F1 N6 O2

RESIDUE   5P9     31
CONECT      O1     1 C1
CONECT      C6     3 C7   C5   H5
CONECT      N1     3 C4   C5   H4
CONECT      C7     3 C6   C8   H6
CONECT      N2     2 C9   C5
CONECT      C8     3 C7   C9   CL1
CONECT      C9     3 N2   C8   H7
CONECT      C1     3 O1   C2   C15
CONECT      C4     3 N1   C3   O2
CONECT      C5     3 C6   N1   N2
CONECT      C3     4 C4   C2   C10  H3
CONECT      C2     4 C1   C3   H2   H1
CONECT      O2     1 C4
CONECT      CL1    1 C8
CONECT      C10    3 C3   C11  C15
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C1   C10  C14
CONECT      H5     1 C6
CONECT      H4     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C2
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
END   
HET    5P9             31
HETSYN     5P9 (1~{R})-~{N}-(5-chloranylpyridin-2-yl)-3-oxidanylidene-
HETSYN   2 5P9 1,2-dihydroindene-1-carboxamide
HETNAM     5P9 N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-
HETNAM   2 5P9 carboxamide
FORMUL      5P9    C15 H11 Cl1 N2 O2

RESIDUE   5PA     39
CONECT      C4     3 C4A  C5   C3
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C4   C5A  C6
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      N      3 C4A  C8   HN
CONECT      C8     4 N    C7   C9   C10
CONECT      C7     3 C8   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C8   C9  H101 H102
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    5PA             39
HETSYN     5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOP
HETSYN   2 5PA HOSPHATE
HETNAM     5PA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-
HETNAM   2 5PA LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID
FORMUL      5PA    C12 H17 N2 O7 P1

RESIDUE   5PB     49
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   N3   S33
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   N5   O6
CONECT      N5     3 N1   C4   HN5
CONECT      O6     1 C4
CONECT      C8     3 N3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O18    2 C11  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    3 C19  C23  C27
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C20  C26  H27
CONECT      S33    2 C2   C34
CONECT      C34    4 S33  C35  H34 H34A
CONECT      C35    3 C34  O38  C39
CONECT      O38    1 C35
CONECT      C39    3 C35  C40  C44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43 CL49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C39  C43  H44
CONECT     CL49    1 C42
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    5PB             49
HETNAM     5PB 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoeth
HETNAM   2 5PB yl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
FORMUL      5PB    C23 H18 Cl1 N3 O3 S1

RESIDUE   5PC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   H91  H92  H93
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    5PC             39
HETNAM     5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5PC    C12 H16 N3 O7 P1

RESIDUE   5PD     44
CONECT      C10    3 C12  O11  N09
CONECT      C15    4 C14  H1   H2   H3
CONECT      C17    4 O18  C14  H4   H5
CONECT      O21    1 P19
CONECT      P19    4 O21  O20  O18  H23
CONECT      O20    2 P19  H6
CONECT      O18    2 C17  P19
CONECT      C14    4 C15  C17  C16  C12
CONECT      C16    4 C14  H7   H8   H9
CONECT      C12    4 C10  C14  O13  H10
CONECT      O13    2 C12  H11
CONECT      O11    1 C10
CONECT      N09    3 C10  C08  H12
CONECT      C08    4 N09  C07  H13  H14
CONECT      C07    4 C08  C02  H15  H16
CONECT      C02    3 C07  O01  N03
CONECT      O01    1 C02
CONECT      N03    3 C02  C04  H17
CONECT      C04    4 N03  C05  H18  H19
CONECT      C05    4 C04  S06  H20  H21
CONECT      S06    2 C05  H22
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
xxCONECT      H6     1 O20
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C12
CONECT      H11    1 O13
CONECT      H12    1 N09
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 N03
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C05
CONECT      H21    1 C05
CONECT      H22    1 S06
CONECT      H23    1 P19
END   
HET    5PD             44
HETNAM     5PD (R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropy
HETNAM   2 5PD l)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
FORMUL      5PD    C11 H23 N2 O6 P1 S1

RESIDUE   5PE     38
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAT
CONECT      CAT    3 OAN  CAJ  CAR
CONECT      CAJ    3 CAT  CAS  HAJ
CONECT      CAR    3 CAT  OAC  CAH
CONECT      OAC    2 CAR  HAC
CONECT      CAH    3 CAR  CAI  HAH
CONECT      CAI    3 CAH  CAS  HAI
CONECT      CAS    3 CAJ  CAI  CAU
CONECT      CAU    4 CAS  SAO  NAV  HAU
CONECT      SAO    2 CAU  CAK
CONECT      CAK    4 SAO  CAP HAK1 HAK2
CONECT      CAP    3 CAK  OAB  NAV
CONECT      OAB    1 CAP
CONECT      NAV    3 CAU  CAP  CAL
CONECT      CAL    4 NAV  CAQ HAL1 HAL2
CONECT      CAQ    3 CAL  CAG  NAM
CONECT      CAG    3 CAQ  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  NAM  HAF
CONECT      NAM    2 CAQ  CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAU    1 CAU
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    5PE             38
HETNAM     5PE (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethy
HETNAM   2 5PE l)-1,3-thiazolidin-4-one
FORMUL      5PE    C16 H16 N2 O3 S1

RESIDUE   5PF     43
CONECT      CAB    4 CAA  CAC  H1   H2
CONECT      CAA    4 CAB  CAF  H3   H4
CONECT      CAF    4 CAA  CAE  H5   H6
CONECT      CAE    4 CAF  CAD  H7   H8
CONECT      CAD    4 CAE  CAC  H9   H10
CONECT      CAC    4 CAB  CAD  CAG  H11
CONECT      CAG    4 CAC  OAV  CAH  H12
CONECT      OAV    2 CAG  H13
CONECT      CAH    4 CAG  CAI  H14  H15
CONECT      CAI    4 CAH  CAM  NAJ  H16
CONECT      CAM    3 CAI  CAT  CAL
CONECT      CAT    3 CAM  FAU  CAS
CONECT      FAU    1 CAT
CONECT      CAS    3 CAT  CAR  H17
CONECT      CAR    3 CAS  CAQ  H18
CONECT      CAQ    3 CAR  CAL  H19
CONECT      CAL    3 CAM  CAQ  CAK
CONECT      CAK    3 CAL  NAJ  CAP
CONECT      NAJ    3 CAI  CAK  CAN
CONECT      CAN    3 NAJ  NAO  H20
CONECT      NAO    2 CAN  CAP
CONECT      CAP    3 CAK  NAO  H21
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAC
CONECT      H12    1 CAG
CONECT      H13    1 OAV
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAQ
CONECT      H20    1 CAN
CONECT      H21    1 CAP
END   
HET    5PF             43
HETNAM     5PF (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imida
HETNAM   2 5PF zo[1,5-b]isoindol-5-yl]ethanol
FORMUL      5PF    C18 H21 F1 N2 O1

RESIDUE   5PG     24
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N   HN1C HN2C HN3C
CONECT      CB     3 CA   CC1  CC2
CONECT      CC1    3 CB   CD1  HC1
CONECT      CC2    3 CB   CD2  HC2
CONECT      CD1    3 CC1  CE   HD1
CONECT      CD2    3 CC2  CE   HD2
CONECT      CE     3 CD1  CD2  OH
CONECT      OH     2 CE   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HN1C    1 CN
CONECT     HN2C    1 CN
CONECT     HN3C    1 CN
CONECT      HXT    1 OXT
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
END   
HET    5PG             24
HETSYN     5PG N-METHYL-4-HYDROXY-PHENYLGLYCINE
HETNAM     5PG (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid
FORMUL      5PG    C9 H11 N1 O3

RESIDUE   5PH     64
CONECT      O32    1 C16
CONECT      C16    3 O32  N13  C19
CONECT      N13    3 C16  C9   H13
CONECT      C9     4 N13  C25  C35  H9
CONECT      C25    4 C9   C26 H251 H252
CONECT      C26    3 C25  O30  O28
CONECT      O30    2 C26  H30
CONECT      O28    1 C26
CONECT      C35    3 C9   C36  O5
CONECT      C36    4 C35 H361 H362 H363
CONECT      O5     1 C35
CONECT      C19    4 C16  C20  C4   H19
CONECT      C20    3 C19  C22  C31
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C34  H24
CONECT      C34    3 C24  C33  H34
CONECT      C33    3 C34  C31  H33
CONECT      C31    3 C20  C33  H31
CONECT      C4     4 C19  C1   H41  H42
CONECT      C1     4 C4   C12  H11  H12
CONECT      C12    4 C1   C8  H121 H122
CONECT      C8     4 C12  N2   H81  H82
CONECT      N2     3 C8   S7   HN2
CONECT      S7     4 N2   O3   O6   C11
CONECT      O3     1 S7
CONECT      O6     1 S7
CONECT      C11    3 S7   C21  C27
CONECT      C21    3 C11  C23  H21
CONECT      C23    3 C21  C29  C15
CONECT      C29    3 C23  O17  O14
CONECT      O17    2 C29  H17
CONECT      O14    1 C29
CONECT      C15    3 C23  O10  C18
CONECT      O10    2 C15  H10
CONECT      C18    3 C15  C27  H18
CONECT      C27    3 C11  C18  H27
CONECT      H13    1 N13
CONECT      H9     1 C9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 O30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H21    1 C21
CONECT      H17    1 O17
CONECT      H10    1 O10
CONECT      H18    1 C18
CONECT      H27    1 C27
END   
HET    5PH             64
HETNAM     5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-P
HETNAM   2 5PH ENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      5PH    C24 H28 N2 O9 S1

RESIDUE   5PI     82
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C2  H191 H192
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25 H211 H212
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     3 C26 HN11 HN12
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C28  H11 H12A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     2 C26  HN2
CONECT      C13    3 C12  C6   H13
CONECT      C12    3 C13  C3   H12
CONECT      C3     3 C12  C4   N7
CONECT      C4     3 C3   C27  C28
CONECT      C27    3 C4   C6   H27
CONECT      C6     3 C13  C27  O6
CONECT      N7     3 C3   C29  HN7
CONECT      C29    3 N7   C28  H29
CONECT      C28    3 C1   C4   C29
CONECT      O6     2 C6   C7
CONECT      C7     4 O6   C10  H71  H72
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5PI             82
HETSYN     5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PR
HETSYN   2 5PI OPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMID
HETSYN   3 5PI OYL-BENZYLAMIDE)
HETNAM     5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO
HETNAM   2 5PI (IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE
FORMUL      5PI    C29 H39 N7 O6 S1

RESIDUE   5PJ     41
CONECT      CAB    4 CAC  CAA  H1   H2
CONECT      CAC    4 CAB  CAD  H3   H4
CONECT      CAD    4 CAC  CAE  H5   H6
CONECT      CAE    4 CAD  CAF  H7   H8
CONECT      CAF    4 CAE  CAA  H9   H10
CONECT      CAA    4 CAB  CAF  CAG  H11
CONECT      CAG    3 CAA  OAJ  CAH
CONECT      OAJ    1 CAG
CONECT      CAH    4 CAG  CAI  H12  H13
CONECT      CAI    4 CAH  CAN  NAK  H14
CONECT      CAN    3 CAI  CAU  CAM
CONECT      CAU    3 CAN  FAV  CAT
CONECT      FAV    1 CAU
CONECT      CAT    3 CAU  CAS  H15
CONECT      CAS    3 CAT  CAR  H16
CONECT      CAR    3 CAS  CAM  H17
CONECT      CAM    3 CAN  CAR  CAL
CONECT      CAL    3 CAM  NAK  CAQ
CONECT      NAK    3 CAI  CAL  CAO
CONECT      CAO    3 NAK  NAP  H18
CONECT      NAP    2 CAO  CAQ
CONECT      CAQ    3 CAL  NAP  H19
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAA
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAR
CONECT      H18    1 CAO
CONECT      H19    1 CAQ
END   
HET    5PJ             41
HETNAM     5PJ 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b
HETNAM   2 5PJ ]isoindol-5-yl]ethanone
FORMUL      5PJ    C18 H19 F1 N2 O1

RESIDUE   5PK     43
CONECT      CAA    4 CAF  CAB  H1   H2
CONECT      CAF    4 CAA  CAE  H3   H4
CONECT      CAE    4 CAF  CAD  H5   H6
CONECT      CAD    4 CAE  CAC  H7   H8
CONECT      CAC    4 CAD  CAB  H9   H10
CONECT      CAB    4 CAA  CAC  CAG  H11
CONECT      CAG    4 CAB  OAI  CAH  H12
CONECT      OAI    2 CAG  H13
CONECT      CAH    4 CAG  CAJ  H14  H15
CONECT      CAJ    4 CAH  CAK  NAN  H16
CONECT      CAK    3 CAJ  CAR  CAL
CONECT      CAR    3 CAK  CAS  H17
CONECT      CAS    3 CAR  CAT  H18
CONECT      CAT    3 CAS  CAU  H19
CONECT      CAU    3 CAT  CAL  H20
CONECT      CAL    3 CAK  CAU  CAM
CONECT      CAM    3 CAL  NAN  CAO
CONECT      NAN    3 CAJ  CAM  CAQ
CONECT      CAQ    3 NAN  NAP  H21
CONECT      NAP    2 CAQ  CAO
CONECT      CAO    3 CAM  NAP  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAB
CONECT      H12    1 CAG
CONECT      H13    1 OAI
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAR
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAQ
CONECT      H22    1 CAO
END   
HET    5PK             43
HETNAM     5PK (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]iso
HETNAM   2 5PK indol-5-yl]ethanol
FORMUL      5PK    C18 H22 N2 O1

RESIDUE   5PL    214
CONECT      OCO    1 CBL
CONECT      CBL    3 OCO  CBM  OCL
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      OCL    2 CBL  CBI
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CAA HBP1 HBP2
CONECT      CAA    4 CBP  CBR HAA1 HAA2
CONECT      CBR    4 CAA  CBS HBR1 HBR2
CONECT      CBS    4 CBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS  CAL HBT1 HBT2
CONECT      CAL    4 CBT  CAO HAL1 HAL2
CONECT      CAO    4 CAL  CAS HAO1 HAO2
CONECT      CAS    4 CAO  C7  HAS1 HAS2
CONECT      C7     4 CAS  C8  H71C H72C
CONECT      CBI    4 OCL  CBH HBI1 HBI2
CONECT      CBH    4 CBI  CAW  OCK  HBH
CONECT      CAW    4 CBH  OCJ HAW1 HAW2
CONECT      CBV    4 CBW  CBU HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CAE    4 CAF  CBZ HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAK HAG1 HAG2
CONECT      CAK    4 CAG  CBK HAK1 HAK2
CONECT      CBK    4 CAK  CBQ HBK1 HBK2
CONECT      CBQ    4 CBK  C13 HBQ1 HBQ2
CONECT      C13    4 CBQ  C14 H131 H132
CONECT      OCJ    2 CAW  PCR
CONECT      PCR    4 OCJ  OCI  OCM  OCG
CONECT      OCI    2 PCR  HCI
CONECT      OCM    1 PCR
CONECT      OCG    2 PCR  CAN
CONECT      CAN    4 OCG  CAM  CAP  HAN
CONECT      CAM    4 CAN  O1  HAM1 HAM2
CONECT      CBZ    4 CBY  CAE HBZ1 HBZ2
CONECT      CBU    3 CBV  OCK  OCN
CONECT      O1     2 CAM  C1
CONECT      OCK    2 CBH  CBU
CONECT      C1     4 O1   C2   O5   H1
CONECT      OCN    1 CBU
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAQ  HA
CONECT      CAQ    3 N2   OCP  CAR
CONECT      OCP    1 CAQ
CONECT      CAR    4 CAQ HAR1 HAR2 HAR3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      CAP    3 CAN  OCH  NCB
CONECT      OCH    1 CAP
CONECT      NCB    3 CAP  CAX  HCB
CONECT      CAX    4 NCB  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CAT HBG1 HBG2
CONECT      CAT    4 CBG  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CBJ HAV1 HAV2
CONECT      CBJ    4 CAV  C18 HBJ1 HBJ2
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C12    4 C9  H121 H122 H123
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 CBJ  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HBH    1 CBH
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT      HCI    1 OCI
CONECT      HAN    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT      H3     1 C3
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT      HCB    1 NCB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    5PL            214
HETNAM     5PL (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPY
HETNAM   2 5PL RANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOY
HETNAM   3 5PL L)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHE
HETNAM   4 5PL PTACOS-1-YL 15-METHYLHEXADECANOATE
FORMUL      5PL    C67 H129 N2 O15 P1

RESIDUE   5PM     47
CONECT      N11    2 C1A  C1E
CONECT      N12    2 C1F  C1G
CONECT      N13    2 C1Q  C1T
CONECT      N14    2 C1U  C1Y
CONECT      C1A    3 N11  C1B  H1A
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1C    3 C1B  C1D  H1C
CONECT      C1D    3 C1C  C1E  H1D
CONECT      C1E    3 N11  C1D  C1F
CONECT      C1F    3 N12  C1E  H1F
CONECT      C1G    3 N12  C1H  C1L
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  S1M
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1G  C1K  H1L
CONECT      S1M    2 C1J  C1N
CONECT      C1N    3 S1M  C1O  C1S
CONECT      C1O    3 C1N  C1P  H1O
CONECT      C1P    3 C1O  C1Q  H1P
CONECT      C1Q    3 N13  C1P  C1R
CONECT      C1R    3 C1Q  C1S  H1R
CONECT      C1S    3 C1N  C1R  H1S
CONECT      C1T    3 N13  C1U  H1T
CONECT      C1U    3 N14  C1T  C1V
CONECT      C1V    3 C1U  C1W  H1V
CONECT      C1W    3 C1V  C1X  H1W
CONECT      C1X    3 C1W  C1Y  H1X
CONECT      C1Y    3 N14  C1X  H1Y
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
CONECT      H1P    1 C1P
CONECT      H1R    1 C1R
CONECT      H1S    1 C1S
CONECT      H1T    1 C1T
CONECT      H1V    1 C1V
CONECT      H1W    1 C1W
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
END   
HET    5PM             47
HETSYN     5PM 1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether
HETNAM     5PM 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]ani
HETNAM   2 5PM line}
FORMUL      5PM    C24 H18 N4 S1

RESIDUE   5PN     19
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAI    3 CAA  NAF  CAJ
CONECT      NAF    2 CAI  CAD
CONECT      CAD    3 NAF  CAK  H4
CONECT      CAK    3 CAD  CAH  CAL
CONECT      CAH    3 CAK  OAB  OAG
CONECT      OAB    1 CAH
CONECT      OAG    2 CAH  CAE
CONECT      CAE    4 OAG  CAL  H5   H6
CONECT      CAL    3 CAK  CAE  CAJ
CONECT      CAJ    3 CAI  CAL  OAC
CONECT      OAC    2 CAJ  H7
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 OAC
END   
HET    5PN             19
HETSYN     5PN 5-Pyridoxolactone
HETNAM     5PN 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one
FORMUL      5PN    C8 H7 N1 O3

RESIDUE   5PP     39
CONECT      O17    2 C6   H17
CONECT      C6     3 O17  C5   C1
CONECT      C5     3 C6   O7   C4
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C14
CONECT      C1     3 C6   C2   H1
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H17    1 O17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    5PP             39
HETNAM     5PP 5-PENTYL-2-PHENOXYPHENOL
FORMUL      5PP    C17 H20 O2

RESIDUE   5PQ     45
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C4   C2
CONECT      O6     1 C6
CONECT      C2     3 N1   N2   N3
CONECT      N7     3 C5   C8   CAA
CONECT      CAA    4 N7   H5   H6   H7
CONECT      N9     3 C4   C8   CAZ
CONECT      CAZ    4 N9   OAN  CAX  H8
CONECT      OAN    2 CAZ  CAY
CONECT      CAX    4 CAZ  OAH  CAW  H9
CONECT      OAH    2 CAX  H10
CONECT      CAW    4 CAX  OAG  CAY  H11
CONECT      OAG    2 CAW  H12
CONECT      CAY    4 OAN  CAW  CAJ  H13
CONECT      CAJ    4 CAY  NAL  H14  H15
CONECT      NAL    3 CAJ  CAQ  H16
CONECT      CAQ    3 NAL  CAT  CAP
CONECT      CAT    3 CAQ  OAE  CAS
CONECT      OAE    1 CAT
CONECT      CAS    3 CAT  OAD  CAP
CONECT      OAD    1 CAS
CONECT      CAP    3 CAQ  CAS  OAF
CONECT      OAF    2 CAP  H17
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAZ
CONECT      H9     1 CAX
CONECT      H10    1 OAH
CONECT      H11    1 CAW
CONECT      H12    1 OAG
CONECT      H13    1 CAY
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAL
CONECT      H17    1 OAF
END   
HET    5PQ             45
HETNAM     5PQ 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-ox
HETNAM   2 5PQ idanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)ox
HETNAM   3 5PQ olan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-di
HETNAM   4 5PQ one
FORMUL      5PQ    C15 H17 N6 O7 1+

RESIDUE   5PR     22
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      C4A    4 C4   O4A  H4A H4AA
CONECT      O4A    2 C4A HO4A
CONECT      O51    2 C5A HO51
CONECT      O52    1 C5A
CONECT      C5A    3 C5   O51  O52
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO51    1 O51
END   
HET    5PR             22
HETSYN     5PR 5-Pyridoxic acid
HETNAM     5PR 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxyl
HETNAM   2 5PR ic acid
FORMUL      5PR    C8 H9 N1 O4

RESIDUE   5PS     59
CONECT      C1     3 C2   C5   H1
CONECT      F1     1 C17
CONECT      N1     2 C2   C3
CONECT      O1     1 C8
CONECT      C2     3 C1   N1   H2
CONECT      F2     1 C20
CONECT      N2     3 C5   C6   HA
CONECT      O2     1 C6
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C8   C7   HB
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C23  C24  HC
CONECT      C5     3 C1   N2   C4
CONECT      C6     3 N2   O2   C7
CONECT      C8     3 O1   N3   C9
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 F1   C16  C18
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 F2   C9   C19
CONECT      C21    4 C22  C7  H211 H212
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 N4   C22  H23
CONECT      C24    3 N4   C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C24  C28
CONECT      C7     4 N3   C6   C21  H7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      HB     1 N3
CONECT      H7     1 C7
CONECT      HC     1 N4
CONECT      H23    1 C23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    5PS             59
HETNAM     5PS (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)pro
HETNAM   2 5PS pan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
FORMUL      5PS    C29 H22 F2 N4 O2

RESIDUE   5PU     35
CONECT      CAG    3 CAI  CAR  H1
CONECT      CAI    3 CAG  CAS  H2
CONECT      CAS    3 CAI  CAO  CAJ
CONECT      CAO    3 CAS  OAE  OAA
CONECT      OAE    1 CAO
CONECT      OAA    2 CAO  H3
CONECT      CAJ    3 CAS  CAH  H4
CONECT      CAH    3 CAJ  CAR  H5
CONECT      CAR    3 CAG  CAH  CAM
CONECT      CAM    4 CAR  CAT  H6   H7
CONECT      CAT    4 CAM  CAP  CAL  H8
CONECT      CAP    3 CAT  OAF  OAB
CONECT      OAF    2 CAP  H9
CONECT      OAB    1 CAP
CONECT      CAL    4 CAT  CAK  H10  H11
CONECT      CAK    4 CAL  CAQ  H12  H13
CONECT      CAQ    3 CAK  OAC  NAN
CONECT      OAC    1 CAQ
CONECT      NAN    3 CAQ  OAD  H14
CONECT      OAD    2 NAN  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAI
CONECT      H3     1 OAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAT
CONECT      H9     1 OAF
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 NAN
CONECT      H15    1 OAD
END   
HET    5PU             35
HETSYN     5PU JHU242
HETNAM     5PU 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-
HETNAM   2 5PU pentyl]benzoic acid
FORMUL      5PU    C13 H15 N1 O6

RESIDUE   5PV     27
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O1   O2
CONECT      O1     2 C11  HO1
CONECT      O2     1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO1    1 O1
END   
HET    5PV             27
HETNAM     5PV 5-PHENYLVALERIC ACID
FORMUL      5PV    C11 H14 O2

RESIDUE   5PW     23
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    1 CAK
CONECT      OAC    1 NAP
CONECT      OAD    1 NAP
CONECT      CAE    3 CAF  CAL  HAE
CONECT      CAF    3 CAE  CAN  HAF
CONECT      CAG    3 CAL  CAO  HAG
CONECT      NAH    2 CAM  CAN
CONECT      NAI    3 CAK  CAM  HAI
CONECT      SAJ    2 CAM  CAO
CONECT      CAK    3 CAA  OAB  NAI
CONECT      CAL    3 CAE  CAG  NAP
CONECT      CAM    3 NAH  NAI  SAJ
CONECT      CAN    3 CAF  NAH  CAO
CONECT      CAO    3 CAG  SAJ  CAN
CONECT      NAP    3 OAC  OAD  CAL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 NAI
END   
HET    5PW             23
HETNAM     5PW N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
FORMUL      5PW    C9 H7 N3 O3 S1

RESIDUE   5PX     28
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C7   S1
CONECT      N1     3 C6   S1   H4
CONECT      C6     4 N1   N2   H5   H6
CONECT      N2     3 C6   C7   C8
CONECT      C7     3 C1   C5   N2
CONECT      O1     2 C3   H7
CONECT      S1     4 C5   N1   O2   O3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C8     4 N2   C9   C10  H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C8   C9   H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 O1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
END   
HET    5PX             28
HETSYN     5PX BPAM-521
HETNAM     5PX 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiad
HETNAM   2 5PX iazine 1,1-dioxide
FORMUL      5PX    C10 H12 N2 O3 S1

RESIDUE   5PY     35
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5PY             35
HETNAM     5PY 1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSY
HETNAM   2 5PY L)-5-METHYLPYRIMIDIN-2(1H)-ONE
FORMUL      5PY    C10 H15 N2 O7 P1

RESIDUE   5PZ     50
CONECT      C10    3 N12  N09  N11
CONECT      N12    3 C10  C13  C24
CONECT      C13    4 N12  C14  H1   H2
CONECT      C17    3 C16  C18  H3
CONECT      C21    3 C19  CL2  C23
CONECT      C24    3 N12  C25  C29
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C27  C29  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  N09  H13  H14
CONECT      N09    3 C10  C08  C29
CONECT      N11    2 C10  H15
CONECT      C14    4 C13  O15  C16  H17
CONECT      O15    2 C14  H18
CONECT      C16    3 C17  C14  C23
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C21  C18  CL1
CONECT      CL1    1 C19
CONECT      CL2    1 C21
CONECT      C23    3 C21  C16  H20
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C26  C28  H22
CONECT      C29    3 C24  C28  N09
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 N11
CONECT      H17    1 C14
CONECT      H18    1 O15
CONECT      H19    1 C18
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C27
END   
HET    5PZ             50
HETNAM     5PZ (1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benz
HETNAM   2 5PZ imidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol
FORMUL      5PZ    C23 H21 Cl2 N3 O1

RESIDUE   5Q0     18
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   N1   H4
CONECT      C9     3 C1   C8   H5
CONECT      C1     3 C2   C9   H6
CONECT      N1     2 C3   C7
CONECT      C8     3 C4   C9   O1
CONECT      O1     2 C8   H7
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C1
CONECT      H7     1 O1
END   
HET    5Q0             18
HETNAM     5Q0 quinolin-5-ol
FORMUL      5Q0    C9 H7 N1 O1

RESIDUE   5Q1     35
CONECT      CAG    3 CAI  CAR  H1
CONECT      CAI    3 CAG  CAS  H2
CONECT      CAS    3 CAI  CAO  CAJ
CONECT      CAO    3 CAS  OAE  OAA
CONECT      OAE    1 CAO
CONECT      OAA    2 CAO  H3
CONECT      CAJ    3 CAS  CAH  H4
CONECT      CAH    3 CAJ  CAR  H5
CONECT      CAR    3 CAG  CAH  CAM
CONECT      CAM    4 CAR  CAT  H6   H7
CONECT      CAT    4 CAM  CAP  CAL  H8
CONECT      CAP    3 CAT  OAF  OAB
CONECT      OAF    2 CAP  H9
CONECT      OAB    1 CAP
CONECT      CAL    4 CAT  CAK  H10  H11
CONECT      CAK    4 CAL  CAQ  H12  H13
CONECT      CAQ    3 CAK  OAC  NAN
CONECT      OAC    1 CAQ
CONECT      NAN    3 CAQ  OAD  H14
CONECT      OAD    2 NAN  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAI
CONECT      H3     1 OAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAT
CONECT      H9     1 OAF
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 NAN
CONECT      H15    1 OAD
END   
HET    5Q1             35
HETNAM     5Q1 4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-
HETNAM   2 5Q1 pentyl]benzoic acid
FORMUL      5Q1    C13 H15 N1 O6

RESIDUE   5Q2     61
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     4 C7   N5   H3   H4
CONECT      C11    3 C10  C12  N14
CONECT      C7     4 C6   N2   H5   H6
CONECT      C8     3 C9   C13  N5
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      N2     3 C7   C3   C1
CONECT      C3     4 C4   N2   H12  H13
CONECT      C1     4 N2   H14  H15  H16
CONECT      N5     3 C4   C6   C8
CONECT      N14    3 C11  C15  H17
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  C19  N25
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    3 C20  C23  H11
CONECT      C23    3 C17  N21  O24
CONECT      O24    1 C23
CONECT      N25    3 C18  C26  H21
CONECT      C26    4 N25  C27  H22  H23
CONECT      C27    4 C26  C28  H24  H25
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H26
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C30  C32  CL
CONECT      C32    3 C31  C33  H28
CONECT      C33    3 C28  C32  H29
CONECT      CL     1 C31
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H11    1 N21
END   
HET    5Q2             61
HETNAM     5Q2 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiper
HETNAM   2 5Q2 azin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carb
HETNAM   3 5Q2 oxamide
FORMUL      5Q2    C25 H28 Cl1 N5 O2

RESIDUE   5Q3     55
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     4 C7   N5   H3   H4
CONECT      C11    3 C10  C12  N14
CONECT      C7     4 C6   N2   H5   H6
CONECT      C8     3 C9   C13  N5
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      N2     3 C7   C3   C1
CONECT      C3     4 C4   N2   H12  H13
CONECT      C1     4 N2   H14  H15  H16
CONECT      N5     3 C4   C6   C8
CONECT      N14    3 C11  C15  H17
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  C19  N25
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  N21  H19
CONECT      N21    3 C20  C23  H20
CONECT      C23    3 C17  N21  O24
CONECT      O24    1 C23
CONECT      N25    3 C18  C26  H21
CONECT      C26    3 N25  C27  N31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  N29  H23
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  N31  N32
CONECT      N31    2 C26  C30
CONECT      N32    3 C30  H24  H25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 N14
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N21
CONECT      H21    1 N25
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 N32
CONECT      H25    1 N32
END   
HET    5Q3             55
HETNAM     5Q3 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpipe
HETNAM   2 5Q3 razin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-car
HETNAM   3 5Q3 boxamide
FORMUL      5Q3    C21 H24 N8 O2

RESIDUE   5Q4     59
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     4 C7   N5   H3   H4
CONECT      C11    3 C10  C12  N14
CONECT      C7     4 C6   N2   H5   H6
CONECT      C8     3 C9   C13  N5
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      N2     3 C7   C3   C1
CONECT      C3     4 C4   N2   H12  H13
CONECT      C1     4 N2   H14  H15  H16
CONECT      N5     3 C4   C6   C8
CONECT      N14    3 C11  C15  H17
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  C19  N25
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  N21  H19
CONECT      N21    3 C20  C23  H22
CONECT      C23    3 C17  N21  O24
CONECT      O24    1 C23
CONECT      N25    3 C18  C26  H20
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C26  C30  O32
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  H26  H27  H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 N14
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H22    1 N21
CONECT      H20    1 N25
CONECT      H21    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C33
END   
HET    5Q4             59
HETNAM     5Q4 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1
HETNAM   2 5Q4 -yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamid
HETNAM   3 5Q4 e
FORMUL      5Q4    C24 H27 N5 O3

RESIDUE   5Q5     21
CONECT      N1     3 C7   H1   H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   N    C1
CONECT      C7     3 N1   S    N
CONECT      S      1 C7
CONECT      N      3 C6   C7   H5
CONECT      C1     3 C6   C    C2
CONECT      C      4 C1   H6   H7   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C1   C3   H10
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C3
CONECT      H10    1 C2
END   
HET    5Q5             21
HETNAM     5Q5 1-(2-methylphenyl)thiourea
FORMUL      5Q5    C8 H10 N2 S1

RESIDUE   5Q6     36
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C17
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   N
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  N
CONECT      C17    3 C4   O3   C
CONECT      F      1 C16
CONECT      C16    3 F    C15  C11
CONECT      C15    3 C16  O2   C14
CONECT      O2     2 C15  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C10  C16  C12
CONECT      N      2 C6   C10
CONECT      O1     1 C5
CONECT      O3     2 C17  H11
CONECT      C      3 C1   C17  O
CONECT      O      2 C    H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 O2
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 O3
CONECT      H12    1 O
END   
HET    5Q6             36
HETNAM     5Q6 [2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-ph
HETNAM   2 5Q6 enyl)pyridin-2-yl]methanone
FORMUL      5Q6    C18 H12 F1 N1 O4

RESIDUE   5Q7     23
CONECT      N1     1 C6
CONECT      C4     3 N    O    C3
CONECT      C5     3 C6   C7   N
CONECT      C6     2 N1   C5
CONECT      C7     3 C5   N2   O
CONECT      N      2 C4   C5
CONECT      N2     3 C7   H1   H2
CONECT      O      2 C4   C7
CONECT      C3     4 C4   C1   H3   H4
CONECT      C1     4 C3   C2   C    H5
CONECT      C2     4 C1   H6   H7   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    5Q7             23
HETNAM     5Q7 5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
FORMUL      5Q7    C8 H11 N3 O1

RESIDUE   5Q8     24
CONECT      N1     1 C9
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N    O    C
CONECT      C8     3 C10  C9   N
CONECT      C10    3 C8   N2   O
CONECT      C9     2 N1   C8
CONECT      N      2 C7   C8
CONECT      N2     3 C10  H4   H5
CONECT      O      2 C7   C10
CONECT      C      4 C7   C1   H6   H7
CONECT      C1     3 C6   C    C2
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C3
CONECT      H9     1 C2
END   
HET    5Q8             24
HETNAM     5Q8 5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
FORMUL      5Q8    C11 H9 N3 O1

RESIDUE   5Q9     25
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H4   H5   H6
CONECT      N      3 C1   C2   C3
CONECT      C2     4 N    H7   H8   H9
CONECT      C3     4 C4   N    H10  H11
CONECT      C9     3 C4   C8   CL
CONECT      CL     1 C9
CONECT      CL1    1 C5
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
END   
HET    5Q9             25
HETNAM     5Q9 ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-eth
HETNAM   2 5Q9 anamide
FORMUL      5Q9    C10 H11 Cl2 N1 O1

RESIDUE   5QA     23
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   CL
CONECT      C7     3 C8   O1   N
CONECT      C8     4 C7   O    H3   H4
CONECT      O1     1 C7
CONECT      O      2 C8   H5
CONECT      N      3 C7   C    H6
CONECT      C      4 N    C1   H7   H8
CONECT      C1     3 C6   C    C2
CONECT      CL     1 C6
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C1   C3   CL1
CONECT      CL1    1 C2
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 O
CONECT      H6     1 N
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C3
END   
HET    5QA             23
HETNAM     5QA ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-etha
HETNAM   2 5QA namide
FORMUL      5QA    C9 H9 Cl2 N1 O2

RESIDUE   5QB     30
CONECT      C4     3 C5   C3   O1
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   O
CONECT      C10    4 O1   H4   H5   H6
CONECT      O2     1 C1
CONECT      C1     3 O2   C    N
CONECT      C      4 C1   H7   H8   H9
CONECT      N      3 C1   C2   H10
CONECT      C2     4 N    C3   H11  H12
CONECT      C3     3 C4   C8   C2
CONECT      O      2 C8   C9
CONECT      C9     4 O    H13  H14  H15
CONECT      O1     2 C4   C10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 N
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
END   
HET    5QB             30
HETNAM     5QB ~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
FORMUL      5QB    C11 H15 N1 O3

RESIDUE   5QC     70
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      O3     2 N    C
CONECT      O1     1 C13
CONECT      N      2 O3   C2
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 N3   C5   C9
CONECT      N3     2 N2   C7
CONECT      N4     3 C13  C14  C29
CONECT      C      3 O3   C1   C3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 N    N1   C1
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N3   C8   C10
CONECT      C8     3 C7   C9   C31
CONECT      C9     3 N2   C8   C13
CONECT      C10    4 F    F1   F2   C7
CONECT      C13    3 O1   N4   C9
CONECT      C14    3 N4   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C24    3 C17  C25  C12
CONECT      C25    3 C24  C11  C22
CONECT      C11    4 C25  N7  H111 H112
CONECT      N7     3 C11  C20  C23
CONECT      C20    4 N7   C28 H201 H202
CONECT      C23    4 N7   C27 H231 H232
CONECT      C12    3 C24  C21  H12
CONECT      C21    3 C12  C26  H21
CONECT      C22    3 C25  C26  H22
CONECT      C26    3 C21  C22  H26
CONECT      C27    4 C23  C28  O2   H27
CONECT      C28    4 C20  C27 H281 H282
CONECT      O2     2 C27  HO2
CONECT      C29    4 N4   C31 H291 H292
CONECT      C31    4 C8   C29 H311 H312
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO2    1 O2
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    5QC             70
HETNAM     5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROX
HETNAM   2 5QC YPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETH
HETNAM   3 5QC YL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
FORMUL      5QC    C31 H27 F3 N6 O3

RESIDUE   5QD     22
CONECT      C4     3 C5   C3   CL1
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   CL
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H4   H5   H6
CONECT      N      3 C1   C2   H7
CONECT      C2     4 N    C3   H8   H9
CONECT      C3     3 C4   C8   C2
CONECT      CL     1 C8
CONECT      CL1    1 C4
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 N
CONECT      H8     1 C2
CONECT      H9     1 C2
END   
HET    5QD             22
HETNAM     5QD ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
FORMUL      5QD    C9 H9 Cl2 N1 O1

RESIDUE   5QE     69
CONECT      O30    1 C28
CONECT      C28    3 O30  C20  N27
CONECT      C20    4 C28  H1   H2   H3
CONECT      N27    3 C28  C14  H4
CONECT      C14    3 N27  C15  C13
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C11  H6
CONECT      C13    3 C14  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  S8   H11  H12
CONECT      S8     2 C9   C7
CONECT      C7     3 S8   N6   C2
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   C4   N17
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C6   C2
CONECT      C6     4 C3   C30  H13  H14
CONECT      C30    4 C6   C26  C25  O8
CONECT      C26    4 C30  H15  H16  H17
CONECT      C25    4 C30  H18  H19  H20
CONECT      O8     2 C30  C8
CONECT      C8     4 C4   O8   H21  H22
CONECT      C2     3 C7   C3   C1
CONECT      C1     2 C2   N1
CONECT      N1     1 C1
CONECT      N17    3 C5   C18  C22
CONECT      C18    4 N17  C19  H23  H24
CONECT      C19    4 C18  C17  O20  H25
CONECT      C17    4 C19  H26  H27  H28
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C24  C22  H29
CONECT      C24    4 C21  H30  H31  H32
CONECT      C22    4 N17  C21  H33  H34
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 N27
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C21
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C22
CONECT      H34    1 C22
END   
HET    5QE             69
HETNAM     5QE ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorph
HETNAM   2 5QE olin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin
HETNAM   3 5QE -6-yl]sulfanyl]ethyl]phenyl]ethanamide
FORMUL      5QE    C27 H34 N4 O3 S1

RESIDUE   5QF     75
CONECT      C1     3 C2   C6   C32
CONECT      C2     3 C1   C3   C35
CONECT      C3     3 C2   N4   N22
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   S9
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   N8
CONECT      N8     1 C7
CONECT      S9     2 C5   C10
CONECT      C10    4 S9   C11  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C17  O18
CONECT      C17    3 C12  C16  H7
CONECT      O18    2 C16  C20
CONECT      O19    2 C15  C21
CONECT      C20    4 O18  H8   H9   H10
CONECT      C21    4 O19  H11  H12  H13
CONECT      N22    3 C3   C23  C27
CONECT      C23    4 N22  C24  H14  H15
CONECT      C24    4 C23  N25  H16  H17
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H19  H20
CONECT      C27    4 N22  C26  H21  H22
CONECT      C28    4 N25  C29  H23  H24
CONECT      C29    4 C28  O30  H25  H26
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  H27  H28  H29
CONECT      C32    4 C1   C33  H30  H31
CONECT      C33    4 C32  O34  C36  C37
CONECT      O34    2 C33  C35
CONECT      C35    4 C2   O34  H32  H33
CONECT      C36    4 C33  H34  H35  H36
CONECT      C37    4 C33  H37  H38  H39
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C37
END   
HET    5QF             75
HETNAM     5QF 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methox
HETNAM   2 5QF yethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3
HETNAM   3 5QF ,4-c]pyridine-5-carbonitrile
FORMUL      5QF    C28 H38 N4 O4 S1

RESIDUE   5QG     56
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   N6   S8
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N17  C4
CONECT      N17    3 C5   C22  C18
CONECT      C22    4 N17  C21  H1   H2
CONECT      C21    4 C22  O20  H3   H4
CONECT      O20    2 C21  C19
CONECT      C19    4 O20  C18  H5   H6
CONECT      C18    4 N17  C19  H7   H8
CONECT      C4     3 C5   C3   C17
CONECT      O8     2 C30  C17
CONECT      C30    4 O8   C6   C20  C23
CONECT      C6     4 C30  C3   H9   H10
CONECT      C3     3 C2   C4   C6
CONECT      S8     2 C7   C9
CONECT      C9     4 S8   C10  H11  H12
CONECT      C10    4 C9   C11  H13  H14
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H15
CONECT      C15    3 C16  C14  H16
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C17    4 C4   O8   H20  H21
CONECT      C20    4 C30  H22  H23  H24
CONECT      C23    4 C30  H25  H26  H27
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
END   
HET    5QG             56
HETNAM     5QG 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)
HETNAM   2 5QG -1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
FORMUL      5QG    C23 H27 N3 O2 S1

RESIDUE   5QH     54
CONECT      CAU    4 CAV  NAT  H1   H2
CONECT      CAV    4 CAU  CAW  H3   H4
CONECT      CAW    3 CAV  CBC  CAX
CONECT      CBC    3 CAW  CBB  H5
CONECT      CBB    3 CBC  CBA  H6
CONECT      CBA    3 CBB  CAZ  H7
CONECT      CAZ    3 CBA  CAX  H8
CONECT      CAX    3 CAW  CAZ  CAY
CONECT      CAY    4 CAX  NAT  H9   H10
CONECT      NAT    3 CAU  CAY  CAS
CONECT      CAS    4 NAT  CAB  H12  H13
CONECT      CAB    4 CAS  OAA  CAC  H14
CONECT      OAA    2 CAB  H15
CONECT      CAC    4 CAB  NAD  H16  H17
CONECT      NAD    3 CAC  CAE  H18
CONECT      CAE    3 NAD  OAF  CAG
CONECT      OAF    1 CAE
CONECT      CAG    3 CAE  CAH  CAL
CONECT      CAH    3 CAG  CAI  H19
CONECT      CAL    3 CAG  CAK  H20
CONECT      CAK    3 CAL  CAJ  H21
CONECT      CAJ    3 CAK  CAI  H22
CONECT      CAI    3 CAH  CAJ  CAM
CONECT      CAM    3 CAI  NAN  CAR
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAN  CAP  H23
CONECT      CAP    3 CAO  CAQ  H24
CONECT      CAQ    3 CAP  CAR  H25
CONECT      CAR    3 CAM  CAQ  H26
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CBC
CONECT      H6     1 CBB
CONECT      H7     1 CBA
CONECT      H8     1 CAZ
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAB
CONECT      H15    1 OAA
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 NAD
CONECT      H19    1 CAH
CONECT      H20    1 CAL
CONECT      H21    1 CAK
CONECT      H22    1 CAJ
CONECT      H23    1 CAO
CONECT      H24    1 CAP
CONECT      H25    1 CAQ
CONECT      H26    1 CAR
END   
HET    5QH             54
HETNAM     5QH ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-
HETNAM   2 5QH oxidanyl-propyl]-3-pyridin-2-yl-benzamide
FORMUL      5QH    C24 H25 N3 O2

RESIDUE   5QI     43
CONECT      C13    4 C12  C14  H10  H9
CONECT      C16    4 C14  H16  H17  H15
CONECT      C15    4 C14  H12  H14  H13
CONECT      C11    3 C12  N1   O3
CONECT      C12    4 C13  C11  N3   H8
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C1   O2   C10
CONECT      N1     3 C11  C4   H4
CONECT      O1     2 C6   C8
CONECT      C8     4 O1   F1   F2   H5
CONECT      O2     2 C7   C9
CONECT      C9     3 O2   N2   H6
CONECT      N2     2 C9   C10
CONECT      C10    3 C7   N2   H7
CONECT      O3     1 C11
CONECT      C14    4 C13  C16  C15  H11
CONECT      N3     3 C12  H20  H18
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      H10    1 C13
CONECT      H9     1 C13
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H15    1 C16
CONECT      H12    1 C15
CONECT      H14    1 C15
CONECT      H13    1 C15
CONECT      H8     1 C12
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H11    1 C14
CONECT      H20    1 N3
CONECT      H18    1 N3
END   
HET    5QI             43
HETNAM     5QI N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leu
HETNAM   2 5QI cinamide
FORMUL      5QI    C16 H19 F2 N3 O3

RESIDUE   5QJ     58
CONECT      CAV    4 CAW  NAU  H1   H2
CONECT      CAW    4 CAV  CAX  H3   H4
CONECT      CAX    3 CAW  CBD  CAY
CONECT      CBD    3 CAX  CBC  H5
CONECT      CBC    3 CBD  CBB  H6
CONECT      CBB    3 CBC  CBA  H7
CONECT      CBA    3 CBB  CAY  H8
CONECT      CAY    3 CAX  CBA  CAZ
CONECT      CAZ    4 CAY  NAU  H9   H10
CONECT      NAU    3 CAV  CAZ  CAT
CONECT      CAT    4 NAU  CAR  H12  H13
CONECT      CAR    4 CAT  OAS  CAQ  H14
CONECT      OAS    2 CAR  H15
CONECT      CAQ    4 CAR  NAP  H16  H17
CONECT      NAP    3 CAQ  CAO  H18
CONECT      CAO    3 NAP  CBE  NAN
CONECT      CBE    3 CAO  CAK  H19
CONECT      NAN    2 CAO  CAM
CONECT      CAM    3 NAN  CAL  H20
CONECT      CAL    3 CAM  CAK  H21
CONECT      CAK    3 CBE  CAL  CAH
CONECT      CAH    3 CAK  CAG  CAI
CONECT      CAG    3 CAH  CAF  H22
CONECT      CAF    3 CAG  NAB  CAE
CONECT      NAB    3 CAF  CAA  CAC
CONECT      CAA    4 NAB  H23  H24  H25
CONECT      CAC    3 NAB  NAD  H26
CONECT      NAD    2 CAC  CAE
CONECT      CAE    3 CAF  NAD  CAJ
CONECT      CAJ    3 CAE  CAI  H27
CONECT      CAI    3 CAH  CAJ  H28
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CBD
CONECT      H6     1 CBC
CONECT      H7     1 CBB
CONECT      H8     1 CBA
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAR
CONECT      H15    1 OAS
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 NAP
CONECT      H19    1 CBE
CONECT      H20    1 CAM
CONECT      H21    1 CAL
CONECT      H22    1 CAG
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAC
CONECT      H27    1 CAJ
CONECT      H28    1 CAI
END   
HET    5QJ             58
HETNAM     5QJ (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3
HETNAM   2 5QJ -methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
FORMUL      5QJ    C25 H27 N5 O1

RESIDUE   5QK     54
CONECT      CAU    4 CAV  NAT  H1   H2
CONECT      CAV    4 CAU  CAW  H3   H4
CONECT      CAW    3 CAV  CBC  CAX
CONECT      CBC    3 CAW  CBB  H5
CONECT      CBB    3 CBC  CBA  H6
CONECT      CBA    3 CBB  CAZ  H7
CONECT      CAZ    3 CBA  CAX  H8
CONECT      CAX    3 CAW  CAZ  CAY
CONECT      CAY    4 CAX  NAT  H9   H10
CONECT      NAT    3 CAU  CAY  CAS
CONECT      CAS    4 NAT  CAB  H12  H13
CONECT      CAB    4 CAS  OAA  CAC  H14
CONECT      OAA    2 CAB  H15
CONECT      CAC    4 CAB  NAD  H16  H17
CONECT      NAD    3 CAC  CAE  H18
CONECT      CAE    3 NAD  OAF  CAG
CONECT      OAF    1 CAE
CONECT      CAG    4 CAE  OAH  H19  H20
CONECT      OAH    2 CAG  CAI
CONECT      CAI    3 OAH  CAJ  CAR
CONECT      CAJ    3 CAI  NAK  CAO
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  CAM  H21
CONECT      CAM    3 CAL  CAN  H22
CONECT      CAN    3 CAM  CAO  H23
CONECT      CAO    3 CAJ  CAN  CAP
CONECT      CAP    3 CAO  CAQ  H24
CONECT      CAQ    3 CAP  CAR  H25
CONECT      CAR    3 CAI  CAQ  H26
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CBC
CONECT      H6     1 CBB
CONECT      H7     1 CBA
CONECT      H8     1 CAZ
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAB
CONECT      H15    1 OAA
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 NAD
CONECT      H19    1 CAG
CONECT      H20    1 CAG
CONECT      H21    1 CAL
CONECT      H22    1 CAM
CONECT      H23    1 CAN
CONECT      H24    1 CAP
CONECT      H25    1 CAQ
CONECT      H26    1 CAR
END   
HET    5QK             54
HETNAM     5QK ~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-
HETNAM   2 5QK oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
FORMUL      5QK    C23 H25 N3 O3

RESIDUE   5QL     61
CONECT      CAV    4 CAW  NAU  H1   H2
CONECT      CAW    4 CAV  CAX  H3   H4
CONECT      CAX    3 CAW  CBD  CAY
CONECT      CBD    3 CAX  CBC  H5
CONECT      CBC    3 CBD  CBB  H6
CONECT      CBB    3 CBC  CBA  H7
CONECT      CBA    3 CBB  CAY  H8
CONECT      CAY    3 CAX  CBA  CAZ
CONECT      CAZ    4 CAY  NAU  H9   H10
CONECT      NAU    3 CAV  CAZ  CAT
CONECT      CAT    4 NAU  CAB  H12  H13
CONECT      CAB    4 CAT  OAA  CAC  H14
CONECT      OAA    2 CAB  H15
CONECT      CAC    4 CAB  NAD  H16  H17
CONECT      NAD    3 CAC  CAE  H18
CONECT      CAE    3 NAD  OAF  CAG
CONECT      OAF    1 CAE
CONECT      CAG    3 CAE  CAH  CAS
CONECT      CAH    3 CAG  CAI  H19
CONECT      CAS    3 CAG  CAR  H20
CONECT      CAR    3 CAS  CAQ  H21
CONECT      CAQ    3 CAR  CAI  H22
CONECT      CAI    3 CAH  CAQ  NAJ
CONECT      NAJ    3 CAI  CAK  H23
CONECT      CAK    4 NAJ  CAL  CAP  H24
CONECT      CAL    4 CAK  CAM  H25  H26
CONECT      CAM    4 CAL  OAN  H27  H28
CONECT      OAN    2 CAM  CAO
CONECT      CAO    4 OAN  CAP  H29  H30
CONECT      CAP    4 CAK  CAO  H31  H32
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CBD
CONECT      H6     1 CBC
CONECT      H7     1 CBB
CONECT      H8     1 CBA
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAB
CONECT      H15    1 OAA
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 NAD
CONECT      H19    1 CAH
CONECT      H20    1 CAS
CONECT      H21    1 CAR
CONECT      H22    1 CAQ
CONECT      H23    1 NAJ
CONECT      H24    1 CAK
CONECT      H25    1 CAL
CONECT      H26    1 CAL
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 CAO
CONECT      H30    1 CAO
CONECT      H31    1 CAP
CONECT      H32    1 CAP
END   
HET    5QL             61
HETNAM     5QL ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-
HETNAM   2 5QL oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide
FORMUL      5QL    C24 H31 N3 O3

RESIDUE   5QM     23
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     2 C2   C4
CONECT      C4     2 C3   C5
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C5   C13  H14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    5QM             23
HETNAM     5QM 3-(isoquinolin-7-yl)prop-2-yn-1-ol
FORMUL      5QM    C12 H9 N1 O1

RESIDUE   5QN     63
CONECT      C17    3 C16  C18  H1
CONECT      C21    4 C22  O20  H2   H3
CONECT      C22    4 C21  N23  H4   H5
CONECT      C24    4 N23  C25  H6   H7
CONECT      C28    4 N23  C27  H8   H9
CONECT      C01    4 C02  H10  H11  H12
CONECT      C02    4 C01  O03  H13  H14
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C12
CONECT      C05    3 C04  C06  H15
CONECT      C06    3 C05  C07  H16
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  C09  O10
CONECT      C09    4 C08  H17  H18  H19
CONECT      O10    1 C08
CONECT      C11    3 C07  C12  H20
CONECT      C12    3 C04  C11  N13
CONECT      N13    3 C12  C14  H21
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C17  C14  C34
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  O20  C29
CONECT      O20    2 C21  C19
CONECT      N23    3 C22  C24  C28
CONECT      C25    3 C24  N26  H24
CONECT      N26    2 C25  C27
CONECT      C27    4 C28  N26  H25  H26
CONECT      C29    3 C19  C30  C34
CONECT      C30    3 C29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  H27  H28  H29
CONECT      C34    3 C16  C29  H30
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C02
CONECT      H14    1 C02
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C11
CONECT      H21    1 N13
CONECT      H22    1 C18
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
END   
HET    5QN             63
HETNAM     5QN methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[
HETNAM   2 5QN (5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
FORMUL      5QN    C25 H29 N3 O6

RESIDUE   5QO     48
CONECT      C15    4 N5   C14  H1   H2
CONECT      N5     3 C15  C16  H3
CONECT      C16    3 N5   O1   C12
CONECT      O1     1 C16
CONECT      C12    3 C16  C13  C11
CONECT      C13    3 C12  C10  H4
CONECT      C10    3 C13  N4   C5
CONECT      N4     3 C10  C11  H5
CONECT      C11    3 C12  N4   C14
CONECT      C14    4 C15  C11  C17  H6
CONECT      C17    4 C14  C21  H7   H8
CONECT      C21    3 C17  C20  H9
CONECT      C20    3 C21  C18  H10
CONECT      C18    4 C20  C19  N3   H11
CONECT      C19    4 C18  H12  H13  H14
CONECT      N3     3 C18  C2   H15
CONECT      C2     3 N3   N2   C1
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C5   C4
CONECT      C5     3 C10  C3   C6
CONECT      C6     3 C5   C7   H16
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C4   H18
CONECT      C4     3 C3   C8   N1
CONECT      N1     2 C4   C1
CONECT      C1     3 C2   N1   C9
CONECT      C9     4 C1   H19  H20  H21
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 N5
CONECT      H4     1 C13
CONECT      H5     1 N4
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C20
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N3
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C9
END   
HET    5QO             48
HETNAM     5QO  macrocyclic quinoxaline-pyrrolodihydropiperidinone
FORMUL      5QO    C21 H21 N5 O1

RESIDUE   5QP     47
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   CAX
CONECT      CAX    4 O1   CAT  CAV HAX1
CONECT      CAT    4 CAX  OAI  CAO HAT1
CONECT      OAI    2 CAT HAI1
CONECT      CAO    4 CAT  OAD  CAN HAO1
CONECT      OAD    2 CAO HAD1
CONECT      CAN    4 CAO  CAR HAN1  H1A
CONECT      CAR    4 CAN  OAG  CAV HAR1
CONECT      OAG    2 CAR HAG1
CONECT      CAV    4 CAX  CAR  CAK HAV1
CONECT      CAK    4 CAV  OAB HAK1 HAK2
CONECT      OAB    2 CAK HAB1
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT     HAX1    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAI1    1 OAI
CONECT     HAO1    1 CAO
CONECT     HAD1    1 OAD
CONECT     HAN1    1 CAN
CONECT      H1A    1 CAN
CONECT     HAR1    1 CAR
CONECT     HAG1    1 OAG
CONECT     HAV1    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAB1    1 OAB
END   
HET    5QP             47
HETSYN     5QP (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1
HETSYN   2 5QP ~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-t
HETSYN   3 5QP ris(oxida  nyl)cyclohexyl]oxy-oxane-3,4,5-triol; gluosy
HETSYN   4 5QP l epi-cyclophellitol (bound form); (1R,2R,3S,5R,6S)-2,3
HETSYN   5 5QP ,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-gluco
HETSYN   6 5QP side; (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethy
HETSYN   7 5QP l)cyclohexyl D-glucoside; (1R,2R,3S,5R,6S)-2,3,5-trihyd
HETSYN   8 5QP roxy-6-(hydroxymethyl)cyclohexyl glucoside
HETNAM     5QP (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cycl
HETNAM   2 5QP ohexyl alpha-D-glucopyranoside
FORMUL      5QP    C13 H24 O10

RESIDUE   5QQ     40
CONECT      C13    4 C12  F14  F15  C16
CONECT      C17    3 C16  C18  H1
CONECT      C21    3 C22  N20  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C19  C23  C25
CONECT      C28    3 C05  C29  H4
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C29
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C28  C04  C06
CONECT      C06    3 C05  C07  N27
CONECT      C07    3 C06  N08  H7
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  N26
CONECT      N10    2 C09  N11
CONECT      N11    2 N10  C12
CONECT      C12    3 C13  N11  N26
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      C16    3 C13  C17  C25
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C24  C18  N20
CONECT      N20    2 C21  C19
CONECT      C23    3 C22  C24  H9
CONECT      C25    3 C24  C16  H10
CONECT      N26    3 C09  C12  N27
CONECT      N27    2 C06  N26
CONECT      C29    3 C28  C02  H11
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C28
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C07
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C29
END   
HET    5QQ             40
HETNAM     5QQ 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4
HETNAM   2 5QQ ,3-b][1,2,4]triazin-3-yl]methyl]quinoline
FORMUL      5QQ    C20 H11 F3 N6

RESIDUE   5QR     32
CONECT      C10    3 C11  C09  H1
CONECT      C13    3 C12  O15  O14
CONECT      C17    3 C18  C04  H2
CONECT      O20    1 C19
CONECT      C19    3 O20  N02  C18
CONECT      N02    3 C19  C01  C03
CONECT      C01    4 N02  H3   H4   H5
CONECT      C18    3 C17  C19  H6
CONECT      C04    3 C17  C03  C05
CONECT      C03    3 N02  C04  H7
CONECT      C05    3 C04  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08  H8
CONECT      C08    3 N07  C16  C09
CONECT      C16    3 C08  C12  H9
CONECT      C12    3 C13  C16  C11
CONECT      O15    2 C13  H10
CONECT      O14    1 C13
CONECT      C11    3 C10  C12  H11
CONECT      C09    3 C10  C08  H12
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C18
CONECT      H7     1 C03
CONECT      H8     1 N07
CONECT      H9     1 C16
CONECT      H10    1 O15
CONECT      H11    1 C11
CONECT      H12    1 C09
END   
HET    5QR             32
HETNAM     5QR 3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino
HETNAM   2 5QR ]benzoic acid
FORMUL      5QR    C14 H12 N2 O4

RESIDUE   5QS     54
CONECT      C1     4 C2   C3   O    C
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   N    H4   H5
CONECT      C11    3 C12  C15  N3
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  N4   H7
CONECT      C14    3 C15  N4   H8
CONECT      C15    3 C11  C14  H9
CONECT      C16    3 C17  N6   C6
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  C19  C20  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C18  C19  H15  H16
CONECT      O      2 C1   H17
CONECT      C      4 C1   H18  H19  H20
CONECT      N      3 C3   C4   H21
CONECT      C4     3 N    N6   N1
CONECT      N6     2 C16  C4
CONECT      C6     3 C16  C5   C7
CONECT      C5     3 C6   N1   H22
CONECT      N1     2 C4   C5
CONECT      C7     3 C6   N5   C8
CONECT      N5     2 C7   C10
CONECT      C10    3 N5   N2   N3
CONECT      N2     2 C10  C9
CONECT      C9     3 N2   C8   H23
CONECT      C8     3 C7   C9   H24
CONECT      N3     3 C11  C10  H25
CONECT      N4     2 C13  C14
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 O
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 N
CONECT      H22    1 C5
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 N3
END   
HET    5QS             54
HETNAM     5QS 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrim
HETNAM   2 5QS idin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
FORMUL      5QS    C21 H25 N7 O1

RESIDUE   5QT     34
CONECT      C11    3 C17  N10  N12
CONECT      C14    3 N13  O15  N16
CONECT      C17    3 C11  N16  S18
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  H7   H8   H9
CONECT      C05    4 C02  O06  H10  H11
CONECT      O06    2 C05  C07
CONECT      C07    3 O06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C07  N10  H12  H13
CONECT      N10    3 C11  C09  H14
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  N12  H15
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H16
CONECT      S18    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 N10
CONECT      H15    1 N13
CONECT      H16    1 N16
END   
HET    5QT             34
HETNAM     5QT 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-
HETNAM   2 5QT 2~{H}-1,2,4-triazin-6-yl)amino]ethanoate
FORMUL      5QT    C10 H16 N4 O3 S1

RESIDUE   5QU     47
CONECT      N14    3 C12  H1   H2
CONECT      C18    3 C17  C19  F22
CONECT      C17    3 C18  C16  C23
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C20  C10
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C15  C19  F21
CONECT      C23    3 C17  C24  C28
CONECT      C24    3 C23  N25  H6
CONECT      C12    4 N14  N11  S13  H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   O5   C7
CONECT      O5     2 C4   N6
CONECT      N6     2 C2   O5
CONECT      C7     4 C4   H11  H12  H13
CONECT      C8     4 C3   C9   S13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C15  C9   N11  H17
CONECT      N11    3 C12  C10  H18
CONECT      S13    2 C12  C8
CONECT      F21    1 C20
CONECT      F22    1 C18
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  H20
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H21
CONECT      H1     1 N14
CONECT      H2     1 N14
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C24
CONECT      H7     1 C12
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 N11
CONECT      H20    1 C26
CONECT      H21    1 C28
END   
HET    5QU             47
HETNAM     5QU (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5
HETNAM   2 5QU -yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazi
HETNAM   3 5QU nan-2-amine
FORMUL      5QU    C19 H19 F2 N5 O1 S1

RESIDUE   5QV     48
CONECT      N14    3 C12  H1   H2
CONECT      C18    3 C17  C19  C24
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C17  C21  C10
CONECT      C15    4 C10  H5   H6   H7
CONECT      C19    3 C18  C20  F23
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  F22
CONECT      C24    3 C18  C25  C29
CONECT      C12    3 N14  N11  S13
CONECT      C27    3 N26  N28  H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   O5   C7
CONECT      O5     2 C4   N6
CONECT      N6     2 C2   O5
CONECT      C7     4 C4   H14  H15  H16
CONECT      C8     4 C3   C9   S13  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C16  C15  C9   N11
CONECT      N11    2 C12  C10
CONECT      S13    2 C12  C8
CONECT      F22    1 C21
CONECT      F23    1 C19
CONECT      C25    3 C24  N26  H22
CONECT      N26    2 C27  C25
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H23
CONECT      H1     1 N14
CONECT      H2     1 N14
CONECT      H4     1 C17
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H10    1 C27
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H22    1 C25
CONECT      H23    1 C29
END   
HET    5QV             48
HETNAM     5QV (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-ph
HETNAM   2 5QV enyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dih
HETNAM   3 5QV ydro-1,3-thiazin-2-amine
FORMUL      5QV    C20 H19 F2 N5 O1 S1

RESIDUE   5QW     47
CONECT      C10    3 C09  C11  S18
CONECT      C17    4 C16  S18  H1   H2
CONECT      C20    4 C21  N19  H3   H4
CONECT      C21    4 C20  O22  H5   H6
CONECT      C24    4 N19  C23  H7   H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  N19  H12
CONECT      C03    4 C02  N04  H13  H14
CONECT      N04    3 C03  C05  H15
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C10  C08  H17
CONECT      C11    3 C10  C12  N13
CONECT      C12    3 C07  C11  H18
CONECT      N13    3 C11  C14  H19
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C17  C14  H20  H21
CONECT      S18    2 C10  C17
CONECT      N19    3 C20  C24  C02
CONECT      O22    2 C21  C23
CONECT      C23    4 C24  O22  H23  H24
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 N04
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C12
CONECT      H19    1 N13
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    5QW             47
HETNAM     5QW ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3
HETNAM   2 5QW ,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide
FORMUL      5QW    C17 H23 N3 O3 S1

RESIDUE   5QX     22
CONECT      O      1 C
CONECT      C      3 O    CA   NAL
CONECT      CA     4 C    N    H1   H2
CONECT      N      3 CA   CAJ  H3
CONECT      CAJ    3 N    CAE  CAK
CONECT      CAE    3 CAJ  CAC  H4
CONECT      CAC    3 CAE  CAD  H5
CONECT      CAD    3 CAC  CAF  H6
CONECT      CAF    3 CAD  CAK  H7
CONECT      CAK    3 CAJ  CAF  NAL
CONECT      NAL    3 C    CAK  CAA
CONECT      CAA    4 NAL  H8   H9   H10
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 CAE
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
END   
HET    5QX             22
HETNAM     5QX 1-methyl-3,4-dihydroquinoxalin-2-one
FORMUL      5QX    C9 H10 N2 O1

RESIDUE   5QY     22
CONECT      O      1 C
CONECT      C      3 O    NAG  CA
CONECT      NAG    3 C    CAJ  H1
CONECT      CAJ    3 NAG  CAE  CAK
CONECT      CAE    3 CAJ  CAC  H2
CONECT      CAC    3 CAE  CAD  H3
CONECT      CAD    3 CAC  CAF  H4
CONECT      CAF    3 CAD  CAK  H5
CONECT      CAK    3 CAJ  CAF  N
CONECT      N      3 CAK  CA   H6
CONECT      CA     4 C    N    CB   H7
CONECT      CB     4 CA   H8   H9   H10
CONECT      H1     1 NAG
CONECT      H2     1 CAE
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 N
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CB
END   
HET    5QY             22
HETNAM     5QY (3~{S})-3-methyl-3,4-dihydro-1~{H}-quinoxalin-2-one
FORMUL      5QY    C9 H10 N2 O1

RESIDUE   5QZ     49
CONECT      C1     4 N2   H31  H29  H30
CONECT      C3     4 N2   H34  H32  H33
CONECT      C6     3 C7   C11  C4
CONECT      C7     3 C6   C8   H35
CONECT      C8     3 C7   C9   H36
CONECT      C10    3 C11  C12  C9
CONECT      C11    3 C6   C10  H38
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H39
CONECT      C14    3 C13  C15  H40
CONECT      C15    3 C14  C16  H41
CONECT      C16    3 C15  N18  C17
CONECT      N18    3 C16  C25  N19
CONECT      C21    3 C22  C25  C20
CONECT      C22    3 C21  O23  O24
CONECT      C25    3 N18  C21  C26
CONECT      C26    4 C25  C27  C28  H44
CONECT      C27    4 C26  C28  H46  H45
CONECT      C28    4 C26  C27  H48  H47
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 C6   N2   O5
CONECT      O5     1 C4
CONECT      C9     3 C8   C10  H37
CONECT      C17    3 C12  C16  H42
CONECT      N19    2 N18  C20
CONECT      C20    3 C21  N19  H43
CONECT      O23    2 C22  H1
CONECT      O24    1 C22
CONECT      H31    1 C1
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H34    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      H38    1 C11
CONECT      H39    1 C13
CONECT      H40    1 C14
CONECT      H41    1 C15
CONECT      H44    1 C26
CONECT      H46    1 C27
CONECT      H45    1 C27
CONECT      H48    1 C28
CONECT      H47    1 C28
CONECT      H37    1 C9
CONECT      H42    1 C17
CONECT      H43    1 C20
CONECT      H1     1 O23
END   
HET    5QZ             49
HETNAM     5QZ 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]
HETNAM   2 5QZ pyrazole-4-carboxylic acid
FORMUL      5QZ    C22 H21 N3 O3

RESIDUE   5R0     27
CONECT      C10    3 C05  C09  H1
CONECT      C1     3 C08  O12  O2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H6   H7   H8
CONECT      C04    4 C02  H9   H10  H11
CONECT      C05    3 C10  C02  C06
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C1   C07  C09
CONECT      C09    3 C10  C08  H14
CONECT      O12    1 C1
CONECT      H1     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      O2     2 C1   H2
CONECT      H2     1 O2
END   
HET    5R0             27
HETNAM     5R0 4-~{tert}-butylbenzoic acid
FORMUL      5R0    C11 H14 O2

RESIDUE   5R1     51
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C27
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  N07  C23
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C21
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C11  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C17    3 C14  O18  C20
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      C20    3 C09  C17  H20
CONECT      C21    3 C08  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C06  N22  N24
CONECT      N24    3 C23 H241 H242
CONECT      C25    3 C05  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C03  C26  C28
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 C04
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H26    1 C26
CONECT      H30    1 O30
END   
HET    5R1             51
HETNAM     5R1 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me
HETNAM   2 5R1 thoxybenzoic acid
FORMUL      5R1    C21 H21 N3 O6

RESIDUE   5R2    103
CONECT      C10    4 C06  N09 H101 H102
CONECT      C13    4 C11  C14  N36 H131
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    3 C21  C19 H201
CONECT      C21    4 C20  C22  C23 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    3 C02  C04  N53
CONECT      C04    3 C03  O05  N44
CONECT      O05    2 C04  C06
CONECT      C06    4 C10  O05  C07 H061
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09  C25 H081
CONECT      N09    3 C10  C08  C11
CONECT      C11    3 C13  N09  O12
CONECT      O12    1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C20  C18 H191
CONECT      C23    4 C21  C22  N24  C27
CONECT      N24    3 C23  C25 H241
CONECT      C25    3 C08  N24  O26
CONECT      O26    1 C25
CONECT      C27    3 C23  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  S30 H291
CONECT      S30    4 N29  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    4 S30  C34  C35 H331
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C33  C34 H351 H352
CONECT      N36    3 C13  C37 H361
CONECT      C37    3 N36  O38  O39
CONECT      O38    1 C37
CONECT      O39    2 C37  C40
CONECT      C40    4 O39  C41  C42  C43
CONECT      C41    4 C40 H411 H412 H413
CONECT      C42    4 C40 H421 H422 H423
CONECT      C43    4 C40 H431 H432 H433
CONECT      N44    2 C04  C45
CONECT      C45    3 N44  C46  C52
CONECT      C46    3 C45  C47 H461
CONECT      C47    3 C46  O48  C50
CONECT      O48    2 C47  C49
CONECT      C49    4 O48 H491 H492 H493
CONECT      C50    3 C47  C51 H501
CONECT      C51    3 C50  C52 H511
CONECT      C52    3 C45  C51  N53
CONECT      N53    2 C03  C52
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H241    1 N24
CONECT     H291    1 N29
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 N36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H461    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H511    1 C51
END   
HET    5R2            103
HETSYN     5R2 MK-5172 P1-P3 macrocyclic analogue
HETNAM     5R2 2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(c
HETNAM   2 5R2 yclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-q
HETNAM   3 5R2 uinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,1
HETNAM   4 5R2 4,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-
HETNAM   5 5R2 a][1,4]diazacyclopentadecin-6-yl}carbamate
FORMUL      5R2    C37 H50 N6 O9 S1

RESIDUE   5R3    121
CONECT      O71    1 C71
CONECT      C71    3 O71  C21  N81
CONECT      C51    3 N11  C41  H51
CONECT      N11    3 C51  C61  C21
CONECT      C61    4 N11 H613 H612 H611
CONECT      C21    3 C71  N11  N31
CONECT      N31    2 C21  C41
CONECT      C41    3 C51  N31  H41
CONECT      N81    3 C71  C42  HN1
CONECT      C42    3 N81  C32  C52
CONECT      C32    3 C42  C22  H32
CONECT      C52    3 C42  N12  H52
CONECT      C22    3 C32  N12  C72
CONECT      N12    3 C52  C22  C62
CONECT      C62    4 N12 H621 H622 H623
CONECT      C72    3 C22  O72  N82
CONECT      O72    1 C72
CONECT      N82    3 C72  CM1  HN2
CONECT      CM1    4 N82  CM2 HM12 HM11
CONECT      CM2    4 CM1  C92 HM21 HM22
CONECT      C92    3 CM2  O92  N92
CONECT      O92    1 C92
CONECT      N92    3 C92  C43  HN3
CONECT      C43    3 N92  N33  C53
CONECT      N33    2 C43  C23
CONECT      C53    3 C43  N13  H53
CONECT      C23    3 N33  N13  C73
CONECT      N13    3 C53  C23  C63
CONECT      C63    4 N13 H631 H632 H633
CONECT      C73    3 C23  O73  N83
CONECT      O73    1 C73
CONECT      N83    3 C73  C44  HN4
CONECT      C44    3 N83  C34  C54
CONECT      C34    3 C44  C24  H34
CONECT      C54    3 C44  N14  H54
CONECT      C24    3 C34  N14  C74
CONECT      N14    3 C54  C24  C64
CONECT      C64    4 N14 H641 H642 H643
CONECT      C74    3 C24  O74  N84
CONECT      O74    1 C74
CONECT      N84    3 C74  CM3  HN5
CONECT      CM3    4 N84  CM4 HM32 HM31
CONECT      CM4    4 CM3  C94 HM41 HM42
CONECT      C94    3 CM4  O94  N94
CONECT      O94    1 C94
CONECT      N94    3 C94  C45  HN6
CONECT      C45    3 N94  N35  C55
CONECT      N35    2 C45  C25
CONECT      C55    3 C45  N15  H55
CONECT      C25    3 N35  N15  C75
CONECT      N15    3 C55  C25  C65
CONECT      C65    4 N15 H651 H652 H653
CONECT      C75    3 C25  O75  N85
CONECT      O75    1 C75
CONECT      N85    3 C75  CM5  HN7
CONECT      CM5    4 N85  CM6 HM52 HM51
CONECT      CM6    4 CM5  C16 HM61 HM62
CONECT      C16    3 CM6  O16  N16
CONECT      O16    1 C16
CONECT      N16    3 C16  CM7  HN8
CONECT      CM7    4 N16  CM8 HM71 HM72
CONECT      CM8    4 CM7  CM9 HM81 HM82
CONECT      CM9    4 CM8  N17 HM91 HM92
CONECT      N17    3 CM9  C27  C37
CONECT      C27    4 N17 H271 H272 H273
CONECT      C37    4 N17 H371 H372 H373
CONECT      H51    1 C51
CONECT     H613    1 C61
CONECT     H612    1 C61
CONECT     H611    1 C61
CONECT      H41    1 C41
CONECT      HN1    1 N81
CONECT      H32    1 C32
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      HN2    1 N82
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HN3    1 N92
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
CONECT      HN4    1 N83
CONECT      H34    1 C34
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      HN5    1 N84
CONECT     HM32    1 CM3
CONECT     HM31    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT      HN6    1 N94
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      HN7    1 N85
CONECT     HM52    1 CM5
CONECT     HM51    1 CM5
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT      HN8    1 N16
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    5R3            121
HETNAM     5R3 ~{N}-[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-
HETNAM   2 5R3 propyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-
HETNAM   3 5R3 methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2
HETNAM   4 5R3 -yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonyl
HETNAM   5 5R3 amino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol
HETNAM   6 5R3 e-2-carboxamide
FORMUL      5R3    C41 H55 N17 O8

RESIDUE   5R4     58
CONECT      N15    3 C14  C19  C16
CONECT      C23    3 C24  C22  H1
CONECT      C24    3 C23  C25  H2
CONECT      C30    3 C26  C22  H3
CONECT      C31    4 C33  C13  O32  H4
CONECT      C33    4 C31  C11  O34  H5
CONECT      C27    3 C26  N28  O29
CONECT      C26    3 C30  C27  C25
CONECT      C25    3 C24  C26  H6
CONECT      C14    4 N15  C13  H7   H8
CONECT      C17    4 C16  H9   H10  H11
CONECT      C22    3 C23  C30  C21
CONECT      C21    2 C22  C20
CONECT      C19    4 N15  C20  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C02    3 C07  N03  CL1
CONECT      C04    3 N03  N05  H16
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  H17
CONECT      C09    3 C08  N10  H18
CONECT      C11    4 C33  C12  N10  H19
CONECT      C13    4 C31  C14  C12  H20
CONECT      C16    3 N15  C17  O18
CONECT      C20    2 C21  C19
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N10    3 C06  C09  C11
CONECT      N28    3 C27  H21  H22
CONECT      O18    1 C16
CONECT      O29    1 C27
CONECT      O32    2 C31  H23
CONECT      O34    2 C33  H24
CONECT      CL1    1 C02
CONECT      H1     1 C23
CONECT      H2     1 C24
CONECT      H3     1 C30
CONECT      H4     1 C31
CONECT      H5     1 C33
CONECT      H6     1 C25
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C04
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 N28
CONECT      H22    1 N28
CONECT      H23    1 O32
CONECT      H24    1 O34
END   
HET    5R4             58
HETNAM     5R4 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-
HETNAM   2 5R4 d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino
HETNAM   3 5R4 )prop-1-yn-1-yl]benzamide
FORMUL      5R4    C24 H24 Cl N5 O4

RESIDUE   5R5     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      O      1 C
CONECT      C1     4 OXT  H11  H12  H13
CONECT      OXT    2 C    C1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    5R5             17
HETSYN     5R5 methyl (2~{S})-2-azanyl-3-oxidanyl-propanoate
HETNAM     5R5 methyl L-serinate
FORMUL      5R5    C4 H9 N1 O3

RESIDUE   5R6     91
CONECT      CAR    4 CBN  CBP  H1   H2
CONECT      CBN    4 CAR  OAL  CBR  H3
CONECT      OAL    2 CBN  H4
CONECT      CBR    4 CBN  OAM  CBM  H5
CONECT      OAM    2 CBR  H6
CONECT      CBM    4 CBR  CAB  OAW  H7
CONECT      CAB    4 CBM  H8   H9   H10
CONECT      OAW    2 CBM  CBP
CONECT      CBP    4 CAR  OAW  OAX  H11
CONECT      OAX    2 CBP  CBQ
CONECT      CBQ    4 OAX  CAT  CBF  H12
CONECT      CAT    4 CBQ  CBW  H13  H14
CONECT      CBW    4 CAT  CAE  OAO  CBU
CONECT      CAE    4 CBW  H15  H16  H17
CONECT      OAO    2 CBW  H18
CONECT      CBF    3 CBQ  CBB  CBC
CONECT      CBB    3 CBF  OAK  CBK
CONECT      OAK    2 CBB  H19
CONECT      CBK    3 CBB  CBH  CBI
CONECT      CBH    3 CBK  OAI  CBJ
CONECT      OAI    1 CBH
CONECT      CBJ    3 CBH  CBA  CBL
CONECT      CBA    3 CBJ  OAJ  CAP
CONECT      OAJ    2 CBA  H20
CONECT      CAP    3 CBA  CBD  H21
CONECT      CBD    3 CAP  CBX  CBE
CONECT      CBX    4 CBD  CAF  OAY  CBS
CONECT      CAF    4 CBX  H22  H23  H24
CONECT      OAY    2 CBX  CBO
CONECT      CBS    4 CBX  OAN  CBT  H25
CONECT      OAN    2 CBS  H26
CONECT      CBT    4 CBS  NBV  CAS  H27
CONECT      NBV    3 CBT  CAD  CAC
CONECT      CAD    4 NBV  H29  H30  H31
CONECT      CAC    4 NBV  H32  H33  H34
CONECT      CAS    4 CBT  CBO  H35  H36
CONECT      CBO    4 OAY  CAS  OAV  H37
CONECT      OAV    2 CBO  CBE
CONECT      CBE    3 CBD  OAV  CBL
CONECT      CBL    3 CBJ  CBE  CBG
CONECT      CBG    3 CBL  OAH  CBI
CONECT      OAH    1 CBG
CONECT      CBI    3 CBK  CBG  CAQ
CONECT      CAQ    3 CBI  CBC  H38
CONECT      CBC    3 CBF  CAQ  CBU
CONECT      CBU    4 CBW  CBC  CAZ  H39
CONECT      CAZ    3 CBU  OAG  OAU
CONECT      OAG    1 CAZ
CONECT      OAU    2 CAZ  CAA
CONECT      CAA    4 OAU  H40  H41  H42
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CBN
CONECT      H4     1 OAL
CONECT      H5     1 CBR
CONECT      H6     1 OAM
CONECT      H7     1 CBM
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CBP
CONECT      H12    1 CBQ
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 OAO
CONECT      H19    1 OAK
CONECT      H20    1 OAJ
CONECT      H21    1 CAP
CONECT      H22    1 CAF
CONECT      H23    1 CAF
CONECT      H24    1 CAF
CONECT      H25    1 CBS
CONECT      H26    1 OAN
CONECT      H27    1 CBT
CONECT      H29    1 CAD
CONECT      H30    1 CAD
CONECT      H31    1 CAD
CONECT      H32    1 CAC
CONECT      H33    1 CAC
CONECT      H34    1 CAC
CONECT      H35    1 CAS
CONECT      H36    1 CAS
CONECT      H37    1 CBO
CONECT      H38    1 CAQ
CONECT      H39    1 CBU
CONECT      H40    1 CAA
CONECT      H41    1 CAA
CONECT      H42    1 CAA
END   
HET    5R6             91
HETNAM     5R6 Nogalamycin RO
FORMUL      5R6    C35 H41 N1 O14

RESIDUE   5R7     53
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAB    4 CAU  H4   H5   H6
CONECT      NAC    3 SBA  H7   H8
CONECT      OAD    1 CAJ
CONECT      OAE    2 CAR  H9
CONECT      OAF    1 SBA
CONECT      OAG    1 SBA
CONECT      OAH    1 CAR
CONECT      OAI    2 CAT  H10
CONECT      CAJ    3 OAD  CAX  H11
CONECT      CAK    4 NAO  CAW  H12  H13
CONECT      CAL    4 NAP  CAV  H14  H15
CONECT      CAM    4 CAV  CAW  H16  H17
CONECT      NAN    2 CAS  CAY
CONECT      NAO    3 CAK  CAV  H20
CONECT      NAP    3 CAL  SBA  H22
CONECT      SAQ    2 CAW  CAZ
CONECT      CAR    3 OAE  OAH  CAS
CONECT      CAS    3 NAN  CAR  CAZ
CONECT      CAT    4 CAA  OAI  CAX  H24
CONECT      CAU    4 CAB  CAY  CAZ  H25
CONECT      CAV    4 CAL  CAM  NAO  H26
CONECT      CAW    4 CAK  CAM  SAQ  H27
CONECT      CAX    4 CAJ  CAT  CAY  H28
CONECT      CAY    4 NAN  CAU  CAX  H29
CONECT      CAZ    4 SAQ  CAS  CAU  H18
CONECT      SBA    4 NAC  OAF  OAG  NAP
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H9     1 OAE
CONECT      H10    1 OAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H20    1 NAO
CONECT      H22    1 NAP
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CAV
CONECT      H27    1 CAW
CONECT      H28    1 CAX
CONECT      H29    1 CAY
CONECT      H18    1 CAZ
END   
HET    5R7             53
HETSYN     5R7 Doripenem(open form, pyrroline tautomer form 3, SP3 con
HETSYN   2 5R7 nection to Thio as R isomer)
HETNAM     5R7 (2~{S},3~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-ox
HETNAM   2 5R7 idanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(sulfamoyla
HETNAM   3 5R7 mino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}
HETNAM   4 5R7 -pyrrole-5-carboxylic acid
FORMUL      5R7    C15 H26 N4 O6 S2

RESIDUE   5R8     40
CONECT      C6     4 N2   C7   H1   H2
CONECT      C1     4 N2   H3   H4   H5
CONECT      N2     3 C6   C1   C11
CONECT      C7     4 C6   N8   H7   H8
CONECT      N8     3 C7   C9   C22
CONECT      C9     4 N8   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 N2   C10  H14  H15
CONECT      C22    4 N8   C23  H16  H17
CONECT      C23    3 C22  C26  C30
CONECT      C26    3 C23  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  C35
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C23  C29  H21
CONECT      C35    4 C28  N36  H22  H23
CONECT      N36    3 C35  H24  H25
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 N36
CONECT      H25    1 N36
END   
HET    5R8             40
HETNAM     5R8 [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanami
HETNAM   2 5R8 ne
FORMUL      5R8    C14 H23 N3

RESIDUE   5R9     40
CONECT      N7     3 C6   C1   C18
CONECT      C5     4 C6   N4   H2   H3
CONECT      C6     4 N7   C5   H4   H5
CONECT      C2     4 C1   C3   H6   H7
CONECT      C1     4 N7   C2   H8   H9
CONECT      C3     4 C2   N4   H10  H11
CONECT      N4     3 C5   C3   C22
CONECT      C18    4 N7   H13  H14  H15
CONECT      C22    4 N4   C23  H16  H17
CONECT      C23    3 C22  C26  C30
CONECT      C26    3 C23  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  N34
CONECT      C29    3 C28  C30  C37
CONECT      C30    3 C23  C29  H20
CONECT      N34    2 C28  C35
CONECT      C35    3 N34  C36  H21
CONECT      C36    3 C35  C37  H22
CONECT      C37    3 C29  C36  H23
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C30
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C37
END   
HET    5R9             40
HETNAM     5R9 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
FORMUL      5R9    C16 H21 N3

RESIDUE   5RA     69
CONECT      C1     4 N2   H1   H2   H3
CONECT      C51    4 C50  N52  H4   H5
CONECT      C6     4 N2   C7   H6   H7
CONECT      C8     4 C7   N9   H8   H9
CONECT      C10    4 N9   C11  H10  H11
CONECT      N2     3 C1   C6   C11
CONECT      C7     4 C6   C8   H13  H14
CONECT      N9     3 C8   C10  C22
CONECT      C11    4 C10  N2   H16  H17
CONECT      C22    4 N9   C23  H18  H19
CONECT      C23    3 C22  C26  C30
CONECT      C26    3 C23  C27  H20
CONECT      C27    3 C26  C28  C44
CONECT      C28    3 C27  C29  C34
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C23  C29  H22
CONECT      C34    3 C28  C35  C39
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C35  C37  H24
CONECT      C37    3 C36  C38  C46
CONECT      C38    3 C37  C39  H25
CONECT      C39    3 C34  C38  H26
CONECT      C44    2 C27  N45
CONECT      N45    1 C44
CONECT      C46    4 C37  N47  H27  H28
CONECT      N47    3 C46  C50  C55
CONECT      C50    4 C51  N47  H30  H31
CONECT      N52    3 C51  C53  C66
CONECT      C53    4 N52  C54  H33  H34
CONECT      C54    4 C53  C55  H35  H36
CONECT      C55    4 N47  C54  H37  H38
CONECT      C66    4 N52  H39  H40  H41
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C51
CONECT      H5     1 C51
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C26
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C39
CONECT      H27    1 C46
CONECT      H28    1 C46
CONECT      H30    1 C50
CONECT      H31    1 C50
CONECT      H33    1 C53
CONECT      H34    1 C53
CONECT      H35    1 C54
CONECT      H36    1 C54
CONECT      H37    1 C55
CONECT      H38    1 C55
CONECT      H39    1 C66
CONECT      H40    1 C66
CONECT      H41    1 C66
END   
HET    5RA             69
HETNAM     5RA 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-
HETNAM   2 5RA 1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
FORMUL      5RA    C27 H37 N5

RESIDUE   5RB     74
CONECT      C1     4 C2   H45  H46  H44
CONECT      C2     4 C1   C3   H48  H47
CONECT      C3     4 C2   C4   H50  H49
CONECT      C5     4 C6   C4   H51  H52
CONECT      C6     4 C5   C7   H54  H53
CONECT      C7     4 C6   C8   H55  H56
CONECT      C8     4 C7   N9   H57  H58
CONECT      C10    3 C12  N9   O11
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H59
CONECT      C14    3 C13  C15  H60
CONECT      C15    3 C14  C16  H61
CONECT      C16    3 C15  C17  C18
CONECT      C19    3 C18  C20  H63
CONECT      C21    3 C22  C20  H65
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C22  C18  H66
CONECT      C26    3 C27  N25  H67
CONECT      C27    3 C26  C28  C31
CONECT      C28    3 C27  O30  O29
CONECT      O30    2 C28  H1
CONECT      C31    3 C27  N24  C32
CONECT      C35    3 C36  C34  N40
CONECT      C36    3 C35  N37  H70
CONECT      C38    4 N37  H72  H73  H71
CONECT      C4     4 C3   C5   N9   H41
CONECT      N9     3 C8   C10  C4
CONECT      O11    1 C10
CONECT      C17    3 C12  C16  H62
CONECT      C18    3 C16  C19  C23
CONECT      C20    3 C19  C21  H64
CONECT      N24    3 C22  C31  N25
CONECT      N25    2 C26  N24
CONECT      O29    1 C28
CONECT      C32    4 C31  C33  C34  H42
CONECT      C33    4 C32  C34  H68  H69
CONECT      C34    4 C35  C32  C33  H43
CONECT      N37    3 C36  C38  N39
CONECT      N39    2 N37  N40
CONECT      N40    2 C35  N39
CONECT      H45    1 C1
CONECT      H46    1 C1
CONECT      H44    1 C1
CONECT      H48    1 C2
CONECT      H47    1 C2
CONECT      H50    1 C3
CONECT      H49    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H54    1 C6
CONECT      H53    1 C6
CONECT      H55    1 C7
CONECT      H56    1 C7
CONECT      H57    1 C8
CONECT      H58    1 C8
CONECT      H59    1 C13
CONECT      H60    1 C14
CONECT      H61    1 C15
CONECT      H63    1 C19
CONECT      H65    1 C21
CONECT      H66    1 C23
CONECT      H67    1 C26
CONECT      H1     1 O30
CONECT      H70    1 C36
CONECT      H72    1 C38
CONECT      H73    1 C38
CONECT      H71    1 C38
CONECT      H41    1 C4
CONECT      H62    1 C17
CONECT      H64    1 C20
CONECT      H42    1 C32
CONECT      H68    1 C33
CONECT      H69    1 C33
CONECT      H43    1 C34
END   
HET    5RB             74
HETNAM     5RB 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopr
HETNAM   2 5RB opyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylp
HETNAM   3 5RB henyl]phenyl]pyrazole-4-carboxylic acid
FORMUL      5RB    C31 H34 N6 O3

RESIDUE   5RC     52
CONECT      C18    4 C19  C23  N17  H1
CONECT      C16    3 C12  N17  O25
CONECT      C15    4 C14  C32  H2   H3
CONECT      C19    4 C18  C20  N27  H4
CONECT      C20    4 C19  C21  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      F30    1 C28
CONECT      C22    4 C21  C23  H9   H10
CONECT      C23    4 C18  C22  F24  F26
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C16  C11  S13
CONECT      N1     3 C2   N5   C6
CONECT      C2     3 N1   C3   N9
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   N5   H12
CONECT      N5     2 N1   C4
CONECT      C6     3 N1   C7   H13
CONECT      C7     3 C6   C8   C28
CONECT      C8     3 C7   N9   H14
CONECT      N9     2 C2   C8
CONECT      C10    3 C11  C3   C14
CONECT      S13    2 C12  C14
CONECT      C14    3 C15  C10  S13
CONECT      N17    3 C18  C16  H15
CONECT      F24    1 C23
CONECT      O25    1 C16
CONECT      F26    1 C23
CONECT      N27    3 C19  H16  H17
CONECT      C28    4 F30  C7   F29  F31
CONECT      F29    1 C28
CONECT      F31    1 C28
CONECT      C32    4 C15  H19  H20  H21
CONECT      H1     1 C18
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C11
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 N17
CONECT      H16    1 N27
CONECT      H17    1 N27
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C32
END   
HET    5RC             52
HETNAM     5RC ~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohex
HETNAM   2 5RC yl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimi
HETNAM   3 5RC din-3-yl]thiophene-2-carboxamide
FORMUL      5RC    C20 H20 F5 N5 O1 S1

RESIDUE   5RD     34
CONECT      C11    4 C04  N12  H1   H2
CONECT      C13    4 C14  N12  H3   H4
CONECT      C14    4 C13  C15  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C15  H9   H10  H11
CONECT      C01    3 C02  C06  S07
CONECT      C02    3 C01  C03  H12
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C11  C03  C05
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C01  C05  H15
CONECT      S07    4 C01  O08  O09  N10
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      N10    3 S07  H16  H17
CONECT      N12    3 C11  C13  H18
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 N10
CONECT      H17    1 N10
CONECT      H18    1 N12
END   
HET    5RD             34
HETNAM     5RD 4-(butylaminomethyl)benzenesulfonamide
FORMUL      5RD    C11 H18 N2 O2 S1

RESIDUE   5RE     56
CONECT      C14    4 N12  C15  C23 H141
CONECT      C10    3 C09  O11  N12
CONECT      C01    3 C02  C08 H011
CONECT      C02    3 C01  O03  C05
CONECT      O03    2 C02  H04
CONECT      C05    3 C02  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C01  C07  C09
CONECT      C09    4 C10  C08 H092 H091
CONECT      O11    1 C10
CONECT      N12    3 C14  C10  H13
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  F20  C21
CONECT      F20    1 C19
CONECT      C21    3 C19  C22 H211
CONECT      C22    3 C16  C21 H221
CONECT      C23    3 C14  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C27  H26
CONECT      C27    4 N25  C28  C29 H271
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT     H141    1 C14
CONECT     H011    1 C01
CONECT      H04    1 O03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT      H13    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT      H26    1 N25
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
END   
HET    5RE             56
HETNAM     5RE (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethano
HETNAM   2 5RE ylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
FORMUL      5RE    C25 H25 F1 N2 O3

RESIDUE   5RF     59
CONECT      C14    4 N12  C15  C23 H141
CONECT      C10    3 C09  O11  N12
CONECT      C01    4 O02 H012 H013 H011
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C06
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C08 H051
CONECT      C06    3 C03  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C05  C07  C09
CONECT      C09    4 C10  C08 H091 H092
CONECT      O11    1 C10
CONECT      N12    3 C14  C10  H13
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  BR1  C19
CONECT      BR1    1 C17
CONECT      C19    3 C17  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C16  C21 H221
CONECT      C23    3 C14  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C27  H26
CONECT      C27    4 N25  C28  C29 H271
CONECT      C28    4 C27 H282 H283 H281
CONECT      C29    3 C27  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT     H141    1 C14
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H13    1 N12
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT      H26    1 N25
CONECT     H271    1 C27
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H281    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
END   
HET    5RF             59
HETNAM     5RF (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoy
HETNAM   2 5RF lamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
FORMUL      5RF    C26 H27 Br1 N2 O3

RESIDUE   5RG     17
CONECT      NAA    3 CAI HNAA HNAB
CONECT      OAB    2 CAH HOAB
CONECT      OAC    1 CAH
CONECT      FAD    1 CAJ
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAH    3 OAB  OAC  CAK
CONECT      CAI    3 NAA  CAE  CAK
CONECT      CAJ    3 FAD  CAF  CAG
CONECT      CAK    3 CAG  CAH  CAI
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HOAB    1 OAB
END   
HET    5RG             17
HETNAM     5RG 2-amino-5-fluorobenzoic acid
FORMUL      5RG    C7 H6 F1 N1 O2

RESIDUE   5RH     72
CONECT      C4     4 C3   H11  H9   H10
CONECT      C14    3 C9   C13  H21
CONECT      C5     4 C7   C3   C16  H12
CONECT      C11    3 C10  C12  H18
CONECT      C7     4 C5   C8   N    H2
CONECT      C8     4 C7   C9   H16  H15
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H17
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C14  C12  H20
CONECT      C3     4 C4   C5   C2   H1
CONECT      O3     1 C17
CONECT      C17    3 O3   O2   C18
CONECT      O2     2 C17  C16
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C18  C20  H24
CONECT      C20    4 C19  O4   C21  H3
CONECT      O4     2 C20  H25
CONECT      C21    4 C20  C22  H26  H27
CONECT      C22    4 C21  C23  H29  H28
CONECT      C15    3 O1   N    C16
CONECT      O1     1 C15
CONECT      C2     3 C3   C1   C30
CONECT      N      3 C7   C15  H22
CONECT      C16    4 C5   O2   C15  C29
CONECT      C1     3 C2   H8   H7
CONECT      C30    4 C2   O5   C29  H6
CONECT      O5     2 C30  H39
CONECT      C29    4 C16  C30  C28  H5
CONECT      C28    3 C29  C27  H38
CONECT      C27    3 C28  C26  H37
CONECT      C26    4 C27  C24  H36  H35
CONECT      C24    4 C26  C25  C23  H4
CONECT      C25    4 C24  H32  H34  H33
CONECT      C23    4 C22  C24  H31  H30
CONECT      H11    1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H21    1 C14
CONECT      H12    1 C5
CONECT      H18    1 C11
CONECT      H2     1 C7
CONECT      H16    1 C8
CONECT      H15    1 C8
CONECT      H17    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H1     1 C3
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H3     1 C20
CONECT      H25    1 O4
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H29    1 C22
CONECT      H28    1 C22
CONECT      H22    1 N
CONECT      H8     1 C1
CONECT      H7     1 C1
CONECT      H6     1 C30
CONECT      H39    1 O5
CONECT      H5     1 C29
CONECT      H38    1 C28
CONECT      H37    1 C27
CONECT      H36    1 C26
CONECT      H35    1 C26
CONECT      H4     1 C24
CONECT      H32    1 C25
CONECT      H34    1 C25
CONECT      H33    1 C25
CONECT      H31    1 C23
CONECT      H30    1 C23
END   
HET    5RH             72
HETNAM     5RH Cytochalasin B
FORMUL      5RH    C29 H37 N1 O5

RESIDUE   5RI     52
CONECT      CAB    4 OAS HAB1 HAB2 HAB3
CONECT      OAS    2 CAB  CBA
CONECT      CBA    3 OAS  CAK  CBD
CONECT      CAK    3 CBA  CAW  HAK
CONECT      CBD    3 CBA  OAU  CBB
CONECT      OAU    2 CBD  CAD
CONECT      CAD    4 OAU HAD1 HAD2 HAD3
CONECT      CBB    3 CBD  OAT  CAL
CONECT      OAT    2 CBB  CAC
CONECT      CAC    4 OAT HAC1 HAC2 HAC3
CONECT      CAL    3 CBB  CAW  HAL
CONECT      CAW    3 CAK  CAL  NAQ
CONECT      NAQ    3 CAW  CAX  HAQ
CONECT      CAX    3 NAQ  NAO  NAM
CONECT      NAO    2 CAX  CAY
CONECT      NAM    2 CAX  CAH
CONECT      CAH    3 NAM  NAN  HAH
CONECT      NAN    2 CAH  CAY
CONECT      CAY    3 NAO  NAN  NAR
CONECT      NAR    3 CAY  CAZ  HAR
CONECT      CAZ    3 NAR  CAI  CBC
CONECT      CAI    3 CAZ  CAF  HAI
CONECT      CAF    3 CAI  CAG  HAF
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAJ    3 CAG  CBC  HAJ
CONECT      CBC    3 CAZ  CAJ  CAV
CONECT      CAV    3 CBC  OAE  NAP
CONECT      OAE    1 CAV
CONECT      NAP    3 CAV  CAA  HAP
CONECT      CAA    4 NAP HAA1 HAA2 HAA3
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAK    1 CAK
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAL    1 CAL
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAQ    1 NAQ
CONECT      HAR    1 NAR
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAP    1 NAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    5RI             52
HETNAM     5RI N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-tr
HETNAM   2 5RI iazin-2-yl]amino]benzamide
FORMUL      5RI    C20 H22 N6 O4

RESIDUE   5RJ     53
CONECT      C10    3 C05  N09  O11
CONECT      C13    4 C06  H1   H2   H3
CONECT      C17    4 C16  C18  O22  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    3 C20  C16  O23
CONECT      C24    3 C12  C25  C29
CONECT      C26    3 C25  C27  H7
CONECT      C28    3 C27  C29  H8
CONECT      C01    3 C02  C06  C14
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C13  C01  C05
CONECT      C12    4 C24  N09  H11  H12
CONECT      C14    3 C01  C16  O15
CONECT      C16    4 C17  C21  C14  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C20  C18  H16  H17
CONECT      C25    3 C24  C26  C30
CONECT      C27    3 C26  C28  H18
CONECT      C29    3 C24  C28  H19
CONECT      C30    4 C25  H20  H21  H22
CONECT      N07    2 C04  N08
CONECT      N08    2 N07  N09
CONECT      N09    3 C10  C12  N08
CONECT      O11    1 C10
CONECT      O15    1 C14
CONECT      O22    2 C17  H23
CONECT      O23    1 C21
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 O22
END   
HET    5RJ             53
HETNAM     5RJ 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-
HETNAM   2 5RJ oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benz
HETNAM   3 5RJ otriazin-4-one
FORMUL      5RJ    C23 H23 N3 O4

RESIDUE   5RK     62
CONECT      N1     3 C5   C7   C1
CONECT      C4     4 C5   C3   O1   H2
CONECT      C5     4 N1   C4   H3   H4
CONECT      C6     4 C1   O4   H5   H6
CONECT      C7     4 N1   C8   H7   H8
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C9   H9
CONECT      C13    3 C8   C12  H10
CONECT      C15    3 C20  C16  N2
CONECT      C17    3 C16  C18  H11
CONECT      C20    3 C15  C19  H12
CONECT      C21    4 C16  H13  H14  H15
CONECT      C22    3 C18  C23  O5
CONECT      C24    3 C23  C25  H16
CONECT      C1     4 N1   C6   C2   H17
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H18
CONECT      C14    4 C11  N2   H19  H20
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C22  C19
CONECT      C19    3 C20  C18  H21
CONECT      C2     4 C1   C3   O3   H22
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  O5   H24
CONECT      C3     4 C4   C2   O2   H25
CONECT      C9     3 C8   C10  H26
CONECT      N2     3 C15  C14  H27
CONECT      O1     2 C4   H28
CONECT      O2     2 C3   H29
CONECT      O3     2 C2   H30
CONECT      O4     2 C6   H31
CONECT      O5     2 C22  C25
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C1
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C2
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C3
CONECT      H26    1 C9
CONECT      H27    1 N2
CONECT      H28    1 O1
CONECT      H29    1 O2
CONECT      H30    1 O3
CONECT      H31    1 O4
END   
HET    5RK             62
HETNAM     5RK (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]me
HETNAM   2 5RK thyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-t
HETNAM   3 5RK riol
FORMUL      5RK    C25 H30 N2 O5

RESIDUE   5RL     37
CONECT      C10    3 C12  C15  C05
CONECT      C11    3 C12  C16  C06
CONECT      C12    3 C10  C11  C17
CONECT      C13    4 N03  H1   H2   H3
CONECT      C14    3 C07  C18  H4
CONECT      C15    3 C10  C18  H5
CONECT      C16    3 C11  C20  H6
CONECT      C19    3 C20  O02  C17
CONECT      C20    3 C16  C19  H7
CONECT      O01    2 C17  H8
CONECT      O02    2 C19  H9
CONECT      N03    3 C13  C04  C08
CONECT      C04    4 N03  C05  C06  H17
CONECT      C05    3 C10  C04  C07
CONECT      C06    4 C11  C04  H10  H16
CONECT      C07    3 C14  C05  C09
CONECT      C08    4 N03  C09  H11  H12
CONECT      C09    4 C07  C08  H13  H14
CONECT      C17    3 C12  C19  O01
CONECT      C18    3 C14  C15  H15
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C20
CONECT      H8     1 O01
CONECT      H9     1 O02
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C18
CONECT      H10    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C04
END   
HET    5RL             37
HETSYN     5RL Apomorphine
HETNAM     5RL 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quin
HETNAM   2 5RL oline-10,11-diol
FORMUL      5RL    C17 H17 N1 O2

RESIDUE   5RM     38
CONECT      O19    1 C4
CONECT      C4     3 O19  O5   N3
CONECT      O5     2 C4   C1
CONECT      N3     3 C4   C2   H18
CONECT      C2     4 N3   C1   H2   H19
CONECT      C1     4 O5   C2   C18  C6
CONECT      C18    4 C1  H181 H182 H183
CONECT      C6     3 C1   C7   C17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C12
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    3 C9   C17  O13
CONECT      C17    3 C6   C12  H17
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H17    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 N3
CONECT      H19    1 C2
END   
HET    5RM             38
HETSYN     5RM (R)-MESOPRAM
HETNAM     5RM (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazoli
HETNAM   2 5RM din-2-one
FORMUL      5RM    C14 H19 N1 O4

RESIDUE   5RN     21
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAI    3 CAA  OAB  CAJ
CONECT      OAB    1 CAI
CONECT      CAJ    3 CAI  CAL  CAG
CONECT      CAL    3 CAJ  CAF  CAK
CONECT      CAF    3 CAL  CAD  H4
CONECT      CAD    3 CAF  CAC  H5
CONECT      CAC    3 CAD  CAE  H6
CONECT      CAE    3 CAC  CAK  H7
CONECT      CAK    3 CAL  CAE  NAH
CONECT      NAH    3 CAK  CAG  H8
CONECT      CAG    3 CAJ  NAH  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAD
CONECT      H6     1 CAC
CONECT      H7     1 CAE
CONECT      H8     1 NAH
CONECT      H9     1 CAG
END   
HET    5RN             21
HETNAM     5RN 1-(1~{H}-indol-3-yl)ethanone
FORMUL      5RN    C10 H9 N1 O1

RESIDUE   5RO     24
CONECT      CAB    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAB  CAE  CAM
CONECT      CAE    3 CAJ  CAD  H4
CONECT      CAD    3 CAE  CAF  H5
CONECT      CAF    3 CAD  CAL  H6
CONECT      CAL    3 CAF  CAM  CAK
CONECT      CAM    3 CAJ  CAL  NAH
CONECT      NAH    3 CAM  CAG  H7
CONECT      CAG    3 NAH  CAK  H8
CONECT      CAK    3 CAL  CAG  CAI
CONECT      CAI    3 CAK  OAC  CAA
CONECT      OAC    1 CAI
CONECT      CAA    4 CAI  H9   H10  H11
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 NAH
CONECT      H8     1 CAG
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
END   
HET    5RO             24
HETNAM     5RO 1-(7-methyl-1~{H}-indol-3-yl)ethanone
FORMUL      5RO    C11 H11 N1 O1

RESIDUE   5RP     25
CONECT      C2     4 C3   O1   H21  H22
CONECT      C3     3 C2   C5   O4
CONECT      C5     4 C3   O13  C6   H5
CONECT      O13    2 C5   H13
CONECT      C6     4 C5   O14  C7   H6
CONECT      O14    2 C6   H14
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   P9
CONECT      P9     4 O8   O12  O11  O10
CONECT      O12    1 P9
CONECT      O11    2 P9   H11
CONECT      O10    2 P9   H10
CONECT      O4     1 C3
CONECT      O1     2 C2   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H13    1 O13
CONECT      H6     1 C6
CONECT      H14    1 O14
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      HO1    1 O1
END   
HET    5RP             25
HETNAM     5RP RIBULOSE-5-PHOSPHATE
FORMUL      5RP    C5 H11 O8 P1

RESIDUE   5RQ     71
CONECT      C1     4 C2   H40  H38  H39
CONECT      C2     4 C1   C3   H42  H41
CONECT      C3     4 C2   C4   H43  H44
CONECT      C5     4 C6   C4   N9   H35
CONECT      C6     4 C5   C7   H47  H48
CONECT      C7     4 C6   C8   H49  H50
CONECT      C8     4 C7   N9   H51  H52
CONECT      C10    3 C12  N9   O11
CONECT      C12    4 C10  C13  C17  H36
CONECT      C13    4 C12  C14  H54  H53
CONECT      C14    4 C13  C15  H55  H56
CONECT      C15    4 C14  C16  H58  H57
CONECT      C16    4 C15  C17  C18  H37
CONECT      C19    3 C18  C20  H61
CONECT      C21    3 C22  C20  H63
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C22  C18  H64
CONECT      C26    3 C27  N25  H65
CONECT      C27    3 C26  C28  C31
CONECT      C28    3 C27  O30  O29
CONECT      O30    2 C28  H1
CONECT      C31    3 C27  N24  C32
CONECT      C4     4 C3   C5   H46  H45
CONECT      N9     3 C5   C8   C10
CONECT      O11    1 C10
CONECT      C17    4 C12  C16  H59  H60
CONECT      C18    3 C16  C19  C23
CONECT      C20    3 C19  C21  H62
CONECT      N24    3 C22  C31  N25
CONECT      N25    2 C26  N24
CONECT      O29    1 C28
CONECT      C32    4 C31  C33  C34  H66
CONECT      C33    4 C32  C34  H68  H67
CONECT      C34    4 C32  C33  H70  H69
CONECT      H40    1 C1
CONECT      H38    1 C1
CONECT      H39    1 C1
CONECT      H42    1 C2
CONECT      H41    1 C2
CONECT      H43    1 C3
CONECT      H44    1 C3
CONECT      H35    1 C5
CONECT      H47    1 C6
CONECT      H48    1 C6
CONECT      H49    1 C7
CONECT      H50    1 C7
CONECT      H51    1 C8
CONECT      H52    1 C8
CONECT      H36    1 C12
CONECT      H54    1 C13
CONECT      H53    1 C13
CONECT      H55    1 C14
CONECT      H56    1 C14
CONECT      H58    1 C15
CONECT      H57    1 C15
CONECT      H37    1 C16
CONECT      H61    1 C19
CONECT      H63    1 C21
CONECT      H64    1 C23
CONECT      H65    1 C26
CONECT      H1     1 O30
CONECT      H46    1 C4
CONECT      H45    1 C4
CONECT      H59    1 C17
CONECT      H60    1 C17
CONECT      H62    1 C20
CONECT      H66    1 C32
CONECT      H68    1 C33
CONECT      H67    1 C33
CONECT      H70    1 C34
CONECT      H69    1 C34
END   
HET    5RQ             71
HETNAM     5RQ 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]c
HETNAM   2 5RQ arbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carb
HETNAM   3 5RQ oxylic acid
FORMUL      5RQ    C28 H37 N3 O3

RESIDUE   5RS    104
CONECT      C14    3 N13  O15  C16
CONECT      C11    4 C10  C12  O29 H111
CONECT      C10    4 C11  C09 H101 H102
CONECT      C12    4 C11  N13 H121 H122
CONECT      C01    4 C02 H011 H012  H1
CONECT      C02    4 C01  C03  H2   H3
CONECT      C03    4 C02  C04  C05 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C03  C04  N06  C44
CONECT      N06    3 C05  C07 H061
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C10  C07  N13 H091
CONECT      N13    3 C14  C12  C09
CONECT      O15    1 C14
CONECT      C16    4 C14  N17  C25 H161
CONECT      N17    3 C16  C18 H171
CONECT      C18    3 N17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  C21
CONECT      C21    4 O20  C22  C23  C24
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    4 C21 H241 H242 H243
CONECT      C25    4 C16  C26  C27  C28
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25 H281 H282 H283
CONECT      O29    2 C11  C30
CONECT      C30    3 O29  C31  N41
CONECT      C31    3 C30  C32  N34
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      N34    2 C31  C35
CONECT      C35    3 N34  C36  C40
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39  O42
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C35  C39  N41
CONECT      N41    2 C30  C40
CONECT      O42    2 C38  C43
CONECT      C43    4 O42 H431 H432 H433
CONECT      C44    3 C05  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C44  S47 H461
CONECT      S47    4 N46  O48  O49  C50
CONECT      O48    1 S47
CONECT      O49    1 S47
CONECT      C50    4 S47  C51  C52 H501
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C50  C51 H521 H522
CONECT     H111    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 N06
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H171    1 N17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H461    1 N46
CONECT     H501    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
END   
HET    5RS            104
HETSYN     5RS MK-5172 linear analogue
HETNAM     5RS ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R}
HETNAM   2 5RS ,2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclop
HETNAM   3 5RS ropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)o
HETNAM   4 5RS xy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-
HETNAM   5 5RS 2-yl]carbamate
FORMUL      5RS    C36 H52 N6 O9 S1

RESIDUE   5RT     58
CONECT      C10    4 N    C11  H1   H2
CONECT      C12    3 C13  S2   C20
CONECT      C13    3 C12  C14  C17
CONECT      C15    3 C14  N3   H3
CONECT      C16    4 N3   H4   H5   H6
CONECT      OH     1 C1
CONECT      C1     3 OH   C2   N1
CONECT      C2     3 C1   S1   C5
CONECT      S1     2 C2   C3
CONECT      C3     3 S1   C4   H7
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C2   C4   H9
CONECT      N1     3 C1   CD1  C25
CONECT      CD1    3 N1   CE1  CG
CONECT      CE1    3 CD1  C8   H10
CONECT      C8     3 CE1  CA   H11
CONECT      CA     3 C8   N    CB
CONECT      N      3 C10  CA   S2
CONECT      C11    4 C10  F1   F2   F3
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      S2     4 C12  N    O    O3
CONECT      C14    3 C13  C15  H12
CONECT      N3     3 C15  C16  C17
CONECT      C17    3 C13  N3   C18
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C12  C19  H15
CONECT      O      1 S2
CONECT      O3     1 S2
CONECT      CB     3 CA   CG   H16
CONECT      CG     3 CD1  CB   CD2
CONECT      CD2    4 CG   CE2  H17  H18
CONECT      CE2    4 CD2  C25  H19  H20
CONECT      C25    4 N1   CE2  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 CE1
CONECT      H11    1 C8
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 CB
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CE2
CONECT      H20    1 CE2
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    5RT             58
HETNAM     5RT 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H
HETNAM   2 5RT }-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indol
HETNAM   3 5RT e-4-sulfonamide
FORMUL      5RT    C25 H22 F3 N3 O3 S2

RESIDUE   5RU     30
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  H2
CONECT      C10    3 C11  C9   H3
CONECT      C13    3 C12  C14  H4
CONECT      C9     3 C10  C14  C8
CONECT      C3     3 C4   C2   N16
CONECT      C14    3 C13  C9   F15
CONECT      C4     3 C3   N17  N5
CONECT      C2     3 C3   N20  O1
CONECT      C18    3 N17  N20  N19
CONECT      C6     3 N5   N16  S7
CONECT      C8     4 C9   S7   H5   H6
CONECT      N17    2 C4   C18
CONECT      N5     3 C4   C6   H7
CONECT      N20    3 C2   C18  H8
CONECT      N16    2 C3   C6
CONECT      N19    3 C18  H10  H11
CONECT      O1     1 C2
CONECT      F15    1 C14
CONECT      S7     2 C6   C8
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N5
CONECT      H8     1 N20
CONECT      H10    1 N19
CONECT      H11    1 N19
END   
HET    5RU             30
HETNAM     5RU 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydro
HETNAM   2 5RU purin-6-one
FORMUL      5RU    C12 H10 F1 N5 O1 S1

RESIDUE   5RV     31
CONECT      C1     2 C6   N14
CONECT      C2     3 C3   C4   H1
CONECT      C3     3 C2   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C7   H4
CONECT      C6     3 C1   C4   C7
CONECT      C7     3 C5   C6   C13
CONECT      C8     3 C9   C10  N18
CONECT      C9     3 C8   N15  N16
CONECT      C10    3 C8   N17  O20
CONECT      C11    3 N15  N17  N19
CONECT      C12    3 N16  N18  S21
CONECT      C13    4 C7   S21  H5   H6
CONECT      N14    1 C1
CONECT      N15    3 C9   C11  H7
CONECT      N16    3 C9   C12  H8
CONECT      N17    2 C10  C11
CONECT      N18    2 C8   C12
CONECT      N19    3 C11  H10  H11
CONECT      O20    1 C10
CONECT      S21    2 C12  C13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N15
CONECT      H8     1 N16
CONECT      H10    1 N19
CONECT      H11    1 N19
END   
HET    5RV             31
HETNAM     5RV 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulf
HETNAM   2 5RV anylmethyl]benzenecarbonitrile
FORMUL      5RV    C13 H10 N6 O1 S1

RESIDUE   5RW     30
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C1   C2   C12
CONECT      C6     3 C3   C4   F19
CONECT      C7     3 C8   C10  N13
CONECT      C8     3 C7   N14  N15
CONECT      C9     3 N13  N15  S20
CONECT      C10    3 C7   N16  O18
CONECT      C11    3 N14  N16  N17
CONECT      C12    4 C5   S20  H5   H6
CONECT      N13    3 C7   C9   H7
CONECT      N14    2 C8   C11
CONECT      N15    2 C8   C9
CONECT      N16    3 C10  C11  H9
CONECT      N17    3 C11  H10  H11
CONECT      O18    1 C10
CONECT      F19    1 C6
CONECT      S20    2 C9   C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 N13
CONECT      H9     1 N16
CONECT      H10    1 N17
CONECT      H11    1 N17
END   
HET    5RW             30
HETNAM     5RW 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydro
HETNAM   2 5RW purin-6-one
FORMUL      5RW    C12 H10 F1 N5 O1 S1

RESIDUE   5RX     30
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C7   H4
CONECT      C5     3 C1   C2   C12
CONECT      C6     3 C8   C9   N16
CONECT      C7     3 C3   C4   CL1
CONECT      C8     3 C6   N13  N14
CONECT      C9     3 C6   N15  O18
CONECT      C10    3 N13  N15  N17
CONECT      C11    3 N14  N16  S19
CONECT      C12    4 C5   S19  H5   H6
CONECT      N13    2 C8   C10
CONECT      N14    3 C8   C11  H7
CONECT      N15    3 C9   C10  H8
CONECT      N16    2 C6   C11
CONECT      N17    3 C10  H10  H11
CONECT      O18    1 C9
CONECT      S19    2 C11  C12
CONECT      CL1    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 N14
CONECT      H8     1 N15
CONECT      H10    1 N17
CONECT      H11    1 N17
END   
HET    5RX             30
HETNAM     5RX 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydro
HETNAM   2 5RX purin-6-one
FORMUL      5RX    C12 H10 Cl1 N5 O1 S1

RESIDUE   5RY     31
CONECT      C1     2 C5   N14
CONECT      C2     3 C3   C5   H1
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C5   C8   H3
CONECT      C5     3 C1   C2   C4
CONECT      C6     3 C3   C8   C13
CONECT      C7     3 C9   C10  N18
CONECT      C8     3 C4   C6   F21
CONECT      C9     3 C7   N15  N16
CONECT      C10    3 C7   N17  O20
CONECT      C11    3 N15  N17  N19
CONECT      C12    3 N16  N18  S22
CONECT      C13    4 C6   S22  H4   H5
CONECT      N14    1 C1
CONECT      N15    2 C9   C11
CONECT      N16    3 C9   C12  H6
CONECT      N17    3 C10  C11  H7
CONECT      N18    2 C7   C12
CONECT      N19    3 C11  H9   H10
CONECT      O20    1 C10
CONECT      F21    1 C8
CONECT      S22    2 C12  C13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 N16
CONECT      H7     1 N17
CONECT      H9     1 N19
CONECT      H10    1 N19
END   
HET    5RY             31
HETNAM     5RY 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulf
HETNAM   2 5RY anylmethyl]-3-fluoranyl-benzenecarbonitrile
FORMUL      5RY    C13 H9 F1 N6 O1 S1

RESIDUE   5RZ     32
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C7   H4
CONECT      C5     3 C1   C2   C12
CONECT      C6     3 C8   C9   N17
CONECT      C7     3 C3   C4   BR1
CONECT      C8     3 C6   N14  N15
CONECT      C9     3 C6   N16  O20
CONECT      C10    3 N14  N16  N18
CONECT      C11    3 N15  N17  S21
CONECT      C12    3 C5   C13  O19
CONECT      C13    4 C12  S21  H5   H6
CONECT      N14    2 C8   C10
CONECT      N15    3 C8   C11  H7
CONECT      N16    3 C9   C10  H8
CONECT      N17    2 C6   C11
CONECT      N18    3 C10  H10  H11
CONECT      O19    1 C12
CONECT      O20    1 C9
CONECT      S21    2 C11  C13
CONECT      BR1    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N15
CONECT      H8     1 N16
CONECT      H10    1 N18
CONECT      H11    1 N18
END   
HET    5RZ             32
HETNAM     5RZ 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sul
HETNAM   2 5RZ fanyl-1,9-dihydropurin-6-one
FORMUL      5RZ    C13 H10 Br1 N5 O2 S1

RESIDUE   5S4     62
CONECT      C10    3 O27  C08  N11
CONECT      O27    1 C10
CONECT      C08    4 C10  O09  C05  H19
CONECT      O09    2 C08  H20
CONECT      C05    4 C08  C04  C06  C07
CONECT      C04    4 C05  O03  H11  H10
CONECT      C06    4 C05  H12  H13  H14
CONECT      C07    4 C05  H15  H16  H17
CONECT      P02    4 O03  O01  O29  OP3
CONECT      O03    2 C04  P02
CONECT      O01    1 P02
CONECT      O29    2 P02  H18
CONECT      N11    3 C10  C12  H21
CONECT      C12    4 N11  C13  H23  H22
CONECT      C13    4 C12  C14  H1   H2
CONECT      C14    3 C13  O26  N15
CONECT      O26    1 C14
CONECT      N18    3 C17  C19  H27
CONECT      C17    4 N18  C16  H3   H4
CONECT      C16    4 C17  N15  H25  H26
CONECT      N15    3 C14  C16  H24
CONECT      N24    3 C20  H31  H32
CONECT      C20    4 N24  C19  C21  H5
CONECT      C19    3 N18  C20  O25
CONECT      O25    1 C19
CONECT      C21    4 C20  C22  C23  H6
CONECT      C22    4 C21  H7   H8   H9
CONECT      C23    4 C21  H28  H29  H30
CONECT      H19    1 C08
CONECT      H20    1 O09
CONECT      H11    1 C04
CONECT      H21    1 N11
CONECT      H23    1 C12
CONECT      H22    1 C12
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H27    1 N18
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H24    1 N15
CONECT      H31    1 N24
CONECT      H32    1 N24
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      OP3    2 P02  H33
CONECT      H10    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C07
xxCONECT      H18    1 O29
xxCONECT      H33    1 OP3
END   
HET    5S4             62
HETNAM     5S4 [(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]
HETNAM   2 5S4 amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dim
HETNAM   3 5S4 ethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phos
HETNAM   4 5S4 phate
FORMUL      5S4    C16 H33 N4 O8 P1

RESIDUE   5S5     56
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   C8   N9   H3
CONECT      C8     4 C7   N18  H4   H5
CONECT      C10    3 C11  N9   O12
CONECT      C15    3 C17  C16  O14
CONECT      C17    4 C15  H6   H7   H8
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C24    3 C25  C23  C27
CONECT      C26    4 C21  H10  H11  H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C6   C2   H15
CONECT      C25    3 C20  C24  H16
CONECT      C16    3 C15  C11  H17
CONECT      C23    3 C22  C24  O28
CONECT      C11    3 C10  C16  N13
CONECT      C27    4 C24  H18  H19  H20
CONECT      C29    4 O28  H21  H22  H23
CONECT      C19    4 C20  N18  H24  H25
CONECT      N13    2 C11  O14
CONECT      N9     3 C7   C10  H26
CONECT      N18    3 C8   C19  H27
CONECT      O12    1 C10
CONECT      O14    2 C15  N13
CONECT      O28    2 C23  C29
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C22
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C25
CONECT      H17    1 C16
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N9
CONECT      H27    1 N18
END   
HET    5S5             56
HETNAM     5S5 ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methyla
HETNAM   2 5S5 mino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamid
HETNAM   3 5S5 e
FORMUL      5S5    C23 H27 N3 O3

RESIDUE   5S6     62
CONECT      C8     2 C9   C19
CONECT      C9     2 C8   C27
CONECT      C23    3 C21  C19  H1
CONECT      C24    3 C20  C19  H2
CONECT      C21    3 C23  C18  H3
CONECT      C20    3 C24  C18  H4
CONECT      C13    3 C12  C14  H5
CONECT      C11    3 C15  C10  H6
CONECT      C4     3 C1   C7   H7
CONECT      C19    3 C8   C23  C24
CONECT      C18    3 C21  C20  C16
CONECT      C12    3 C13  C15  C26
CONECT      C14    3 C13  C10  C32
CONECT      C15    3 C11  C12  C30
CONECT      C10    3 C11  C14  O25
CONECT      C1     3 C4   C3   N2
CONECT      C7     3 C4   C31  O6
CONECT      C3     3 C1   N5   O17
CONECT      C32    4 C14  H8   H9   H10
CONECT      C30    4 C15  H11  H12  H13
CONECT      C31    4 C7   H14  H15  H16
CONECT      C33    4 O25  H17  H18  H19
CONECT      C27    4 C9   O29  H20  H21
CONECT      C26    4 C12  N22  H22  H23
CONECT      C28    4 C16  N22  H24  H25
CONECT      C16    4 C18  C28  N5   H26
CONECT      N2     2 C1   O6
CONECT      N5     3 C3   C16  H27
CONECT      N22    3 C26  C28  H28
CONECT      O17    1 C3
CONECT      O6     2 C7   N2
CONECT      O29    2 C27  H30
CONECT      O25    2 C10  C33
CONECT      H1     1 C23
CONECT      H2     1 C24
CONECT      H3     1 C21
CONECT      H4     1 C20
CONECT      H5     1 C13
CONECT      H6     1 C11
CONECT      H7     1 C4
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H10    1 C32
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C16
CONECT      H27    1 N5
CONECT      H28    1 N22
CONECT      H30    1 O29
END   
HET    5S6             62
HETNAM     5S6 ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methyla
HETNAM   2 5S6 mino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methy
HETNAM   3 5S6 l-1,2-oxazole-3-carboxamide
FORMUL      5S6    C26 H29 N3 O4

RESIDUE   5S7     37
CONECT      C2     3 N3   N1   N2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      O3'    2 C3'  H2
CONECT      C3'    4 O3'  C4'  C2'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5'    4 C4'  S5'  H5   H6
CONECT      S5'    2 C5'  CS
CONECT      CS     4 S5'  H7   H8   H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H13  H14
CONECT      N2     3 C2   H15  H16
CONECT      H1     1 C8
CONECT      H2     1 O3'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 CS
CONECT      H8     1 CS
CONECT      H9     1 CS
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C1'
CONECT      H13    1 N6
CONECT      H14    1 N6
CONECT      H15    1 N2
CONECT      H16    1 N2
END   
HET    5S7             37
HETSYN     5S7 2-amino-5'-deoxy-5'-(methylthio)adenosine
HETNAM     5S7 (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]
HETNAM   2 5S7 -5-(methylsulfanylmethyl)oxolane-3,4-diol
FORMUL      5S7    C11 H16 N6 O3 S1

RESIDUE   5S8     60
CONECT      CAB    3 CAC  CAE  HAB
CONECT      CAC    3 CAB  CAD  OAA
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAE    3 CAB  CAF  HAE
CONECT      CAF    3 CAE  CAG  NAH
CONECT      CAG    3 CAD  CAF  HAG
CONECT      CAL    3 CAM  CAQ  HAL
CONECT      CAM    3 CAL  CAN  SAJ
CONECT      CAN    3 CAM  CAS  OAO
CONECT      CAP    4 OAO  HAP  HAQ  HAR
CONECT      CAQ    3 CAL  CAR  CAT
CONECT      CAR    3 CAQ  CAS  HAS
CONECT      CAS    3 CAN  CAR  HAT
CONECT      CAT    3 CAQ  CAU  SAW
CONECT      CAU    3 CAT  CAV  NAZ
CONECT      CAV    4 CAU  HAV  HAW  HAX
CONECT      CAY    3 NAX  NAZ  SAW
CONECT      NAH    3 CAF  SAJ  HAH
CONECT      NAX    3 CAY  CBA  HBL
CONECT      NAZ    2 CAU  CAY
CONECT      OAA    2 CAC  HAA
CONECT      OAI    2 SAJ  H1
CONECT      OAK    2 SAJ  H2
CONECT      OAO    2 CAN  CAP
CONECT      SAJ    4 CAM  NAH  OAI  OAK
CONECT      SAW    2 CAT  CAY
CONECT      CBA    3 NAX  CBC  OBB
CONECT      CBC    4 CBA  CBD  CBE  HBC
CONECT      CBD    4 CBC  CBG  HBD  HBE
CONECT      CBE    4 CBC  CBF  HBF  HBG
CONECT      CBF    4 CBE  CBG  HBH  HBI
CONECT      CBG    4 CBD  CBF  HBJ  HBK
CONECT      OBB    1 CBA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAP
CONECT      HAR    1 CAP
CONECT      HAS    1 CAR
CONECT      HAT    1 CAS
CONECT      HAV    1 CAV
CONECT      HAW    1 CAV
CONECT      HAX    1 CAV
CONECT      HAH    1 NAH
CONECT      HBL    1 NAX
CONECT      HAA    1 OAA
CONECT      H1     1 OAI
CONECT      H2     1 OAK
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBD
CONECT      HBF    1 CBE
CONECT      HBG    1 CBE
CONECT      HBH    1 CBF
CONECT      HBI    1 CBF
CONECT      HBJ    1 CBG
CONECT      HBK    1 CBG
END   
HET    5S8             60
HETNAM     5S8 ~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{
HETNAM   2 5S8 4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-y
HETNAM   3 5S8 l]cyclopentanecarboxamide
FORMUL      5S8    C23 H27 N3 O5 S2

RESIDUE   5S9     26
CONECT      FAD    1 CAN
CONECT      CAN    3 FAD  CAI  CAO
CONECT      CAI    3 CAN  CAM  H1
CONECT      CAM    3 CAI  FAC  CAG
CONECT      FAC    1 CAM
CONECT      CAG    3 CAM  CAH  H2
CONECT      CAH    3 CAG  CAO  H3
CONECT      CAO    3 CAN  CAH  NAK
CONECT      NAK    3 CAO  CAL  H4
CONECT      CAL    3 NAK  OAB  CAP
CONECT      OAB    1 CAL
CONECT      CAP    3 CAL  CAF  NAQ
CONECT      CAF    3 CAP  CAE  H5
CONECT      CAE    3 CAF  NAJ  H6
CONECT      NAJ    2 CAE  NAQ
CONECT      NAQ    3 CAP  NAJ  CAA
CONECT      CAA    4 NAQ  H7   H8   H9
CONECT      H1     1 CAI
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 NAK
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
END   
HET    5S9             26
HETNAM     5S9 ~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-car
HETNAM   2 5S9 boxamide
FORMUL      5S9    C11 H9 F2 N3 O1

RESIDUE   5SA    108
CONECT      CR1    4 CR2  OR1  OR5  HR1
CONECT      CR2    4 CR1  CR3  OR2  HR2
CONECT      CR3    4 CR2  CR4  OR3  HR3
CONECT      CR4    4 CR3  CR5  OR4  HR4
CONECT      CR5    4 CR4  CR6  OR5  HR5
CONECT      CR6    4 CR5  OR6 HR61 HR62
CONECT      OR1    2 CR1  H6
CONECT      OR2    2 CR2  H5
CONECT      OR3    2 CR3  H4
CONECT      OR4    2 CR4  CV1
CONECT      OR5    2 CR1  CR5
CONECT      OR6    2 CR6  HR6
CONECT      CV1    4 OR4  CV2  OV5  HV1
CONECT      CV2    4 CV1  CV3  OV2  HV2
CONECT      CV3    4 CV2  CV4  OV3  HV3
CONECT      CV4    4 CV3  CV5  NV4  H1
CONECT      CV5    4 CV4  CV6  OV5  HV5
CONECT      CV6    4 CV5 HV61 HV62 HV63
CONECT      OV2    2 CV2  H3
CONECT      OV3    2 CV3  H2
CONECT      NV4    3 CV4  CY1  HV4
CONECT      OV5    2 CV1  CV5
CONECT      CQ1    4 CQ2  OQ5  OY4  HQ1
CONECT      CQ2    4 CQ1  CQ3  OQ2  HQ2
CONECT      CQ3    4 CQ2  CQ4  OQ3  HQ3
CONECT      CQ4    4 CQ3  CQ5  OQ4  HQ4
CONECT      CQ5    4 CQ4  CQ6  OQ5  HQ5
CONECT      CQ6    4 CQ5  OQ6 HQ61 HQ62
CONECT      OQ2    2 CQ2  H13
CONECT      OQ3    2 CQ3  H12
CONECT      OQ4    2 CQ4  CW1
CONECT      OQ5    2 CQ1  CQ5
CONECT      OQ6    2 CQ6  HQ6
CONECT      CW1    4 OQ4  CW2  OW5  HW1
CONECT      CW2    4 CW1  CW3  OW2  HW2
CONECT      CW3    4 CW2  CW4  OW3  HW3
CONECT      CW4    4 CW3  CW5  OW4  HW4
CONECT      CW5    4 CW4  CW6  OW5  HW5
CONECT      CW6    4 CW5  OW6 HW61 HW62
CONECT      OW2    2 CW2  H11
CONECT      OW3    2 CW3  H10
CONECT      OW4    2 CW4  H9
CONECT      OW5    2 CW1  CW5
CONECT      OW6    2 CW6  HW6
CONECT      CY1    4 NV4  CY2  CY6  HY1
CONECT      CY2    4 CY1  OY2  CY3  HY2
CONECT      OY2    2 CY2  H7
CONECT      CY3    4 CY2  OY3  CY4  HY3
CONECT      OY3    2 CY3  H8
CONECT      CY4    4 CY3  OY4  CY5  HY4
CONECT      OY4    2 CQ1  CY4
CONECT      CY5    3 CY4  CY6  CY7
CONECT      CY6    3 CY1  CY5  HY6
CONECT      CY7    4 CY5  OY7 HY71 HY72
CONECT      OY7    2 CY7  HY7
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT      H6     1 OR1
CONECT      H5     1 OR2
CONECT      H4     1 OR3
CONECT      HR6    1 OR6
CONECT      HV1    1 CV1
CONECT      HV2    1 CV2
CONECT      HV3    1 CV3
CONECT      H1     1 CV4
CONECT      HV5    1 CV5
CONECT     HV61    1 CV6
CONECT     HV62    1 CV6
CONECT     HV63    1 CV6
CONECT      H3     1 OV2
CONECT      H2     1 OV3
CONECT      HV4    1 NV4
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 CQ4
CONECT      HQ5    1 CQ5
CONECT     HQ61    1 CQ6
CONECT     HQ62    1 CQ6
CONECT      H13    1 OQ2
CONECT      H12    1 OQ3
CONECT      HQ6    1 OQ6
CONECT      HW1    1 CW1
CONECT      HW2    1 CW2
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT     HW61    1 CW6
CONECT     HW62    1 CW6
CONECT      H11    1 OW2
CONECT      H10    1 OW3
CONECT      H9     1 OW4
CONECT      HW6    1 OW6
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      H7     1 OY2
CONECT      HY3    1 CY3
CONECT      H8     1 OY3
CONECT      HY4    1 CY4
CONECT      HY6    1 CY6
CONECT     HY71    1 CY7
CONECT     HY72    1 CY7
CONECT      HY7    1 OY7
END   
HET    5SA            108
HETSYN     5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANO
HETSYN   2 5SA SYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-
HETSYN   3 5SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HE
HETSYN   4 5SA XOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE
HETNAM     5SA ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      5SA    C31 H53 N1 O23

RESIDUE   5SB     31
CONECT      CAA    4 CAN  H1   H2   H3
CONECT      CAN    3 CAA  OAB  NAL
CONECT      OAB    1 CAN
CONECT      NAL    3 CAN  CAP  H4
CONECT      CAP    3 NAL  CAE  CAS
CONECT      CAE    3 CAP  CAF  H5
CONECT      CAF    3 CAE  CAQ  H6
CONECT      CAS    3 CAP  NAK  CAR
CONECT      NAK    2 CAS  CAD
CONECT      CAD    3 NAK  CAC  H7
CONECT      CAC    3 CAD  CAG  H8
CONECT      CAG    3 CAC  CAR  H9
CONECT      CAR    3 CAS  CAG  CAQ
CONECT      CAQ    3 CAF  CAR  CAO
CONECT      CAO    3 CAQ  CAH  CAI
CONECT      CAH    3 CAO  NAJ  H10
CONECT      NAJ    3 CAH  NAM  H11
CONECT      NAM    2 NAJ  CAI
CONECT      CAI    3 CAO  NAM  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAL
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAD
CONECT      H8     1 CAC
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 NAJ
CONECT      H12    1 CAI
END   
HET    5SB             31
HETNAM     5SB ~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide
FORMUL      5SB    C14 H12 N4 O1

RESIDUE   5SC     42
CONECT      C01    3 C02  C05 BR24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16  O26
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      C25    4 C19 H251 H252 H253
CONECT      O26    1 N15
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    5SC             42
HETNAM     5SC 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino
HETNAM   2 5SC )methyl)pyridine 1-oxide
FORMUL      5SC    C19 H16 Br1 N5 O1

RESIDUE   5SD     49
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    5SD             49
HETNAM     5SD 5ALPHA-ANDROSTAN-3,17-DIONE
FORMUL      5SD    C19 H28 O2

RESIDUE   5SE     38
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   SE5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      CA5    4 SE5  HA5 HA5A HA5B
CONECT      SE5    2 C5   CA5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HA5B    1 CA5
CONECT      OP1    1 P
END   
HET    5SE             38
HETNAM     5SE 2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosp
HETNAM   2 5SE hate)
FORMUL      5SE    C10 H16 N3 O7 P1 Se1

RESIDUE   5SF     63
CONECT      C1     4 C2   N    C    H3
CONECT      C2     4 C1   H4   H5   H6
CONECT      C3     4 C4   N    H9   H8
CONECT      C7     3 C8   C6   H13
CONECT      C8     3 C7   C9   N3
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C9   C5   H14
CONECT      C11    3 C12  C13  N2
CONECT      C12    3 C11  N3   H15
CONECT      C13    3 C11  C14  C15
CONECT      C14    3 C13  N4   H16
CONECT      C15    3 C13  N5   H17
CONECT      C16    4 N5   H19  H20  H18
CONECT      C19    3 C20  O1   C18
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  O
CONECT      C22    3 C21  C17  H23
CONECT      C24    4 O1   H28  H27  H29
CONECT      O1     2 C19  C24
CONECT      C18    3 C19  C17  H21
CONECT      O      2 C21  C23
CONECT      C23    4 O    H24  H25  H26
CONECT      C17    3 C22  C18  N1
CONECT      N1     3 C17  C4   C5
CONECT      C4     4 C3   N1   H11  H10
CONECT      N      3 C1   C3   H7
CONECT      C      4 C1   H    H2   H1
CONECT      C5     3 C10  N1   C6
CONECT      N2     2 C9   C11
CONECT      N5     3 C15  C16  N4
CONECT      N4     2 C14  N5
CONECT      N3     2 C8   C12
CONECT      C6     3 C7   C5   H12
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H9     1 C3
CONECT      H8     1 C3
CONECT      H13    1 C7
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H18    1 C16
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H28    1 C24
CONECT      H27    1 C24
CONECT      H29    1 C24
CONECT      H21    1 C18
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H11    1 C4
CONECT      H10    1 C4
CONECT      H7     1 N
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H12    1 C6
END   
HET    5SF             63
HETNAM     5SF ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4
HETNAM   2 5SF -yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamin
HETNAM   3 5SF e
FORMUL      5SF    C25 H30 N6 O2

RESIDUE   5SG     18
CONECT      CAD    3 CAB  CAI  H1
CONECT      CAB    3 CAD  CAE  H2
CONECT      CAE    3 CAB  CAJ  H3
CONECT      CAJ    3 CAE  CAG  CAK
CONECT      CAG    3 CAJ  NAH  H4
CONECT      NAH    2 CAG  CAC
CONECT      CAC    3 NAH  CAF  H5
CONECT      CAF    3 CAC  CAK  H6
CONECT      CAK    3 CAJ  CAF  CAI
CONECT      CAI    3 CAD  CAK  OAA
CONECT      OAA    2 CAI  H7
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAE
CONECT      H4     1 CAG
CONECT      H5     1 CAC
CONECT      H6     1 CAF
CONECT      H7     1 OAA
END   
HET    5SG             18
HETNAM     5SG isoquinolin-5-ol
FORMUL      5SG    C9 H7 N1 O1

RESIDUE   5SH     21
CONECT      CAF    3 CAB  CAK  H1
CONECT      CAB    3 CAF  CAA  H2
CONECT      CAA    3 CAB  CAC  H3
CONECT      CAC    3 CAA  CAG  H4
CONECT      CAG    3 CAC  CAK  H5
CONECT      CAK    3 CAF  CAG  CAL
CONECT      CAL    3 CAK  CAH  CAI
CONECT      CAH    3 CAL  CAD  H6
CONECT      CAD    3 CAH  NAJ  H7
CONECT      NAJ    2 CAD  CAE
CONECT      CAE    3 NAJ  CAI  H8
CONECT      CAI    3 CAL  CAE  H9
CONECT      H1     1 CAF
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAI
END   
HET    5SH             21
HETNAM     5SH 4-phenylpyridine
FORMUL      5SH    C11 H9 N1

RESIDUE   5SI     52
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C37
CONECT      C5     3 C4   C6   C40
CONECT      C6     3 N1   C5   S36
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      S36    1 C6
CONECT      C37    3 C4   C38  H37
CONECT      C38    3 C37  C39  C41
CONECT      C39    3 C38  C40  H39
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C40    3 C5   C39  H40
CONECT      C41    4 C38  H41 H41A H41B
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H37    1 C37
CONECT      H39    1 C39
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    5SI             52
HETNAM     5SI 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p
HETNAM   2 5SI hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl
HETNAM   3 5SI }-6-methylisoquinoline-1(2H)-thione
FORMUL      5SI    C15 H20 N1 O12 P3 S1

RESIDUE   5SJ     31
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  OAK  H4   H5
CONECT      OAK    2 CAH  CAL
CONECT      CAL    3 OAK  OAC  CAN
CONECT      OAC    1 CAL
CONECT      CAN    3 CAL  CAG  CAE
CONECT      CAG    3 CAN  CAP  H6
CONECT      CAP    3 CAG  NAI  CAO
CONECT      NAI    3 CAP  C    H7
CONECT      C      3 NAI  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H8
CONECT      CB     4 CA   H9   H10  H11
CONECT      N      3 CA   CAO  H12
CONECT      CAO    3 CAP  N    CAF
CONECT      CAF    3 CAO  CAE  H13
CONECT      CAE    3 CAN  CAF  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 NAI
CONECT      H8     1 CA
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 N
CONECT      H13    1 CAF
CONECT      H14    1 CAE
END   
HET    5SJ             31
HETNAM     5SJ ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H
HETNAM   2 5SJ }-quinoxaline-6-carboxylate
FORMUL      5SJ    C12 H14 N2 O3

RESIDUE   5SK     36
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAR  H4   H5
CONECT      CAR    4 CAH  CAC  NAL  H6
CONECT      CAC    4 CAR  H7   H8   H9
CONECT      NAL    3 CAR  CAN  H10
CONECT      CAN    3 NAL  NAK  CAQ
CONECT      NAK    2 CAN  CAO
CONECT      CAO    3 NAK  CAF  CAP
CONECT      CAF    3 CAO  CAD  H11
CONECT      CAD    3 CAF  CAE  H12
CONECT      CAE    3 CAD  CAG  H13
CONECT      CAG    3 CAE  CAP  H14
CONECT      CAP    3 CAO  CAG  NAS
CONECT      NAS    3 CAP  CAQ  CAM
CONECT      CAQ    3 CAN  NAS  NAJ
CONECT      NAJ    2 CAQ  NAI
CONECT      NAI    2 NAJ  CAM
CONECT      CAM    3 NAS  NAI  CAB
CONECT      CAB    4 CAM  H15  H16  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAR
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 NAL
CONECT      H11    1 CAF
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAG
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
END   
HET    5SK             36
HETNAM     5SK ~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-
HETNAM   2 5SK a]quinoxalin-4-amine
FORMUL      5SK    C14 H17 N5

RESIDUE   5SL     49
CONECT      N3     3 C16  C14  H1
CONECT      C4     3 C3   C5   H2
CONECT      N2     2 C9   O1
CONECT      C7     3 C6   C2   H3
CONECT      C6     3 C7   C5   H4
CONECT      C9     3 N2   C8   N1
CONECT      C13    4 C12  C14  H5   H6
CONECT      C20    3 N6   N7   H7
CONECT      C8     4 C9   C5   H8   H9
CONECT      N5     3 C19  N4   H10
CONECT      C18    3 C17  N4   H11
CONECT      C16    3 N3   C17  N7
CONECT      C19    3 N5   C17  N6
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H15
CONECT      C5     3 C4   C6   C8
CONECT      N1     2 C9   C10
CONECT      C10    3 N1   O1   C11
CONECT      O1     2 N2   C10
CONECT      C11    4 C10  C12  C15  H16
CONECT      C12    4 C13  C11  H17  H18
CONECT      C14    4 N3   C13  C15  H19
CONECT      C15    4 C11  C14  H20  H21
CONECT      C17    3 C18  C16  C19
CONECT      N4     2 N5   C18
CONECT      N6     2 C20  C19
CONECT      N7     2 C20  C16
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N5
CONECT      H11    1 C18
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
END   
HET    5SL             49
HETNAM     5SL ~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4
HETNAM   2 5SL -oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrim
HETNAM   3 5SL idin-4-amine
FORMUL      5SL    C20 H21 N7 O1

RESIDUE   5SM     36
CONECT      N3     2 C9   N4
CONECT      C4     3 N2   C3   H1
CONECT      N2     3 C4   C2   C5
CONECT      C7     3 C6   C8   H2
CONECT      C6     3 C7   C5   N4
CONECT      C9     3 N3   C8   H3
CONECT      C13    3 C12  C14  F3
CONECT      C8     3 C7   C9   C10
CONECT      C16    4 C14  F1   F2   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 N2   C1   N1
CONECT      N1     2 C2   C3
CONECT      C3     3 C4   N1   H8
CONECT      C5     4 N2   C6   H9   H10
CONECT      N4     2 N3   C6
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C16  C15
CONECT      C15    3 C10  C14  H13
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      F3     1 C13
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C16
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C15
END   
HET    5SM             36
HETNAM     5SM 5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-m
HETNAM   2 5SM ethylimidazol-1-yl)methyl]pyridazine
FORMUL      5SM    C16 H13 F3 N4

RESIDUE   5SN     26
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAA  CAM  CAG
CONECT      CAM    3 CAJ  CAE  CAN
CONECT      CAE    3 CAM  CAC  H4
CONECT      CAC    3 CAE  CAD  H5
CONECT      CAD    3 CAC  CAF  H6
CONECT      CAF    3 CAD  CAN  H7
CONECT      CAN    3 CAM  CAF  NAO
CONECT      NAO    3 CAN  CAK  CAL
CONECT      CAK    3 NAO  CAB  NAH
CONECT      CAB    4 CAK  H8   H9   H10
CONECT      NAH    2 CAK  NAI
CONECT      NAI    2 NAH  CAL
CONECT      CAL    3 NAO  NAI  CAG
CONECT      CAG    3 CAJ  CAL  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAG
END   
HET    5SN             26
HETNAM     5SN 1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
FORMUL      5SN    C12 H11 N3

RESIDUE   5SO     86
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CAB    4 CAZ  H6   H7   H8
CONECT      CAZ    4 CAB  CAC  CAX  H9
CONECT      CAC    4 CAZ  H10  H11  H12
CONECT      CAX    3 CAZ  CAY  CAL
CONECT      CAY    3 CAX  CBL  CBI
CONECT      CAL    4 CAX  CAO  H13  H14
CONECT      CAO    4 CAL  CBL  H15  H16
CONECT      CBL    4 CAY  CAO  CAG  CAK
CONECT      CAG    4 CBL  H17  H18  H19
CONECT      CAK    3 CBL  CAW  H20
CONECT      CAW    3 CAK  CBB  CBG
CONECT      CBB    4 CAW  CAP  CAM  H21
CONECT      CAP    4 CBB  OAR  H22  H23
CONECT      OAR    2 CAP  CAA
CONECT      CAA    4 OAR  H24  H25  H26
CONECT      CAM    4 CBB  CAN  H27  H28
CONECT      CAN    4 CAM  CBG  H29  H30
CONECT      CBG    4 CAW  CAN  CBA  H31
CONECT      CBA    4 CBG  CAD  CBC  H32
CONECT      CAD    4 CBA  H33  H34  H35
CONECT      CBC    4 CBA  OAH  CBI  H36
CONECT      OAH    2 CBC  H37
CONECT      CBI    4 CAY  CBC  O1   H38
CONECT      O1     2 CBI  C1
CONECT      C1     4 O1   O5   C2   H39
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   CBK
CONECT      CBK    4 O6   CAE  CAF  O4
CONECT      CAE    4 CBK  H40  H41  H42
CONECT      CAF    4 CBK  H43  H44  H45
CONECT      O4     2 C4   CBK
CONECT      O3     2 C3   H46
CONECT      C2     4 C3   C1   O2   H47
CONECT      O2     2 C2   H48
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAZ
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAG
CONECT      H18    1 CAG
CONECT      H19    1 CAG
CONECT      H20    1 CAK
CONECT      H21    1 CBB
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 CAN
CONECT      H30    1 CAN
CONECT      H31    1 CBG
CONECT      H32    1 CBA
CONECT      H33    1 CAD
CONECT      H34    1 CAD
CONECT      H35    1 CAD
CONECT      H36    1 CBC
CONECT      H37    1 OAH
CONECT      H38    1 CBI
CONECT      H39    1 C1
CONECT      H40    1 CAE
CONECT      H41    1 CAE
CONECT      H42    1 CAE
CONECT      H43    1 CAF
CONECT      H44    1 CAF
CONECT      H45    1 CAF
CONECT      H46    1 O3
CONECT      H47    1 C2
CONECT      H48    1 O2
END   
HET    5SO             86
HETNAM     5SO Fusicoccin A-THF derivative
FORMUL      5SO    C30 H48 O8

RESIDUE   5SP     25
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   O13  H5
CONECT      C6     4 C5   C7   O14  H6
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   P9
CONECT      P9     4 O8   O10  O11  O12
CONECT      O10    1 P9
CONECT      O11    2 P9  HO11
CONECT      O12    2 P9  HO12
CONECT      O13    2 C5  HO13
CONECT      O14    2 C6  HO14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO11    1 O11
xxCONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     HO14    1 O14
END   
HET    5SP             25
HETSYN     5SP D-xylulose 5-phosphate
HETNAM     5SP 5-O-phosphono-D-xylulose
FORMUL      5SP    C5 H11 O8 P1

RESIDUE   5SQ     43
CONECT      C1     3 N3   CA1  N2
CONECT      C2     3 N3   O2   CA2
CONECT      O      1 C
CONECT      C      3 O    CA3  OXY
CONECT      CA3    4 C    N3   H1   H2
CONECT      N3     3 C1   C2   CA3
CONECT      O2     1 C2
CONECT      CA1    4 C1   N    CB1  H3
CONECT      N      3 CA1  H4   H5
CONECT      CB1    4 CA1  CG1  H7   H8
CONECT      CG1    3 CB1  C2H  N1H
CONECT      C2H    3 CG1  N2H  H9
CONECT      N2H    3 C2H  C1H  H10
CONECT      N1H    2 CG1  C1H
CONECT      C1H    3 N2H  N1H  H12
CONECT      N2     2 C1   CA2
CONECT      CA2    3 C2   N2   CB2
CONECT      CB2    3 CA2  CG2  H14
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CD2    3 CG2  CE2  H16
CONECT      CE2    3 CD2  CZ1  H17
CONECT      CD1    3 CG2  CE1  H18
CONECT      CE1    3 CD1  CZ1  H19
CONECT      CZ1    3 CE2  CE1  OH
CONECT      OH     2 CZ1  H20
CONECT      OXY    2 C    HXY
CONECT      H1     1 CA3
CONECT      H2     1 CA3
CONECT      H3     1 CA1
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB1
CONECT      H8     1 CB1
CONECT      H9     1 C2H
CONECT      H10    1 N2H
CONECT      H12    1 C1H
CONECT      H14    1 CB2
CONECT      H16    1 CD2
CONECT      H17    1 CE2
CONECT      H18    1 CD1
CONECT      H19    1 CE1
CONECT      H20    1 OH
CONECT      HXY    1 OXY
END   
HET    5SQ             43
HETSYN     5SQ GREEN CHROMOPHORE (HIS-TYR-GLY)
HETNAM     5SQ 2-[2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hy
HETNAM   2 5SQ droxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]
HETNAM   3 5SQ ethanoic acid
FORMUL      5SQ    C17 H17 N5 O4

RESIDUE   5SR     47
CONECT      C1     4 C3   N11  H1   H2
CONECT      C2     4 C15  H3   H4   H5
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   N5   H6
CONECT      C6     3 C10  N5   N7
CONECT      C10    4 C6   H7   H8   H9
CONECT      N5     2 C4   C6
CONECT      N7     2 C6   C8
CONECT      C8     3 C3   N7   N9
CONECT      N9     3 C8   H10  H11
CONECT      N11    3 C1   C12  C15
CONECT      C12    3 N11  S13  C16
CONECT      S13    2 C12  C14
CONECT      C14    3 S13  C15  C19
CONECT      C15    3 C2   N11  C14
CONECT      C16    3 C12  O17  O18
CONECT      O17    2 C16  H12
CONECT      O18    1 C16
CONECT      C19    4 C14  C20  H13  H14
CONECT      C20    4 C19  O21  H15  H16
CONECT      O21    2 C20  P22
CONECT      P22    4 O21  O23  O25  O27
CONECT      O23    2 P22  P24
CONECT      P24    4 O23  O28  O29  O30
CONECT      O25    1 P22
CONECT      O27    2 P22  H17
CONECT      O28    2 P24  H18
CONECT      O29    1 P24
CONECT      O30    1 P24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N9
CONECT      H11    1 N9
CONECT      H12    1 O17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
xxCONECT      H17    1 O27
xxCONECT      H18    1 O28
END   
HET    5SR             47
HETNAM     5SR [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carb
HETNAM   2 5SR oxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-pho
HETNAM   3 5SR sphoryl] hydrogen phosphate
FORMUL      5SR    C13 H18 N4 O9 P2 S1

RESIDUE   5SS     66
CONECT      C13    3 C4   C9   C14
CONECT      C18    3 C12  N30  O35
CONECT      C17    3 C10  C28  N29
CONECT      C16    3 C12  C7   N31
CONECT      C15    3 C5   C6   C26
CONECT      C19    3 C24  N33  O34
CONECT      C20    4 C22  C24  H1   H2
CONECT      C21    4 C23  C24  H3   H4
CONECT      C22    4 C20  C25  H5   H6
CONECT      C23    4 C21  C25  H7   H8
CONECT      C24    4 C19  C20  C21  H9
CONECT      C11    3 C8   N29  H10
CONECT      C12    3 C18  C16  C9
CONECT      C27    4 C25  N32  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C5   H14
CONECT      C3     3 C1   C6   H15
CONECT      C4     3 C13  C7   H16
CONECT      C5     3 C15  C2   H17
CONECT      C6     3 C15  C3   H18
CONECT      C7     3 C16  C4   H19
CONECT      C8     3 C11  C14  H20
CONECT      C9     3 C13  C12  H21
CONECT      C10    3 C17  C14  H22
CONECT      C14    3 C13  C8   C10
CONECT      C25    4 C22  C23  C27  H23
CONECT      C26    4 C15  C28  H24  H25
CONECT      C28    4 C17  C26  N33  H26
CONECT      N29    2 C17  C11
CONECT      N30    2 C18  N31
CONECT      N31    3 C16  N30  H31
CONECT      N32    3 C27  H27  H28
CONECT      N33    3 C19  C28  H30
CONECT      O34    1 C19
CONECT      O35    2 C18  H29
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C11
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 N32
CONECT      H28    1 N32
CONECT      H30    1 N33
CONECT      H31    1 N31
CONECT      H29    1 O35
END   
HET    5SS             66
HETNAM     5SS 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-in
HETNAM   2 5SS dazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-c
HETNAM   3 5SS arboxamide
FORMUL      5SS    C28 H31 N5 O2

RESIDUE   5ST     70
CONECT      C13    3 C4   C5   C14
CONECT      C18    3 C24  N33  O34
CONECT      C17    3 C11  C29  N30
CONECT      C16    3 C8   C9   N32
CONECT      C15    3 C27  C6   C7
CONECT      C19    3 N32  O35  O36
CONECT      C20    4 C22  C24  H1   H2
CONECT      C21    4 C23  C24  H3   H4
CONECT      C22    4 C20  C25  H5   H6
CONECT      C23    4 C21  C25  H7   H8
CONECT      C24    4 C18  C20  C21  H9
CONECT      C11    3 C17  C14  H10
CONECT      C12    3 C10  N30  H11
CONECT      C27    4 C15  C29  H12  H13
CONECT      C1     3 C2   C3   H14
CONECT      C2     3 C1   C6   H15
CONECT      C3     3 C1   C7   H16
CONECT      C4     3 C13  C8   H17
CONECT      C5     3 C13  C9   H18
CONECT      C6     3 C15  C2   H19
CONECT      C7     3 C15  C3   H20
CONECT      C8     3 C16  C4   H21
CONECT      C9     3 C16  C5   H22
CONECT      C10    3 C12  C14  H23
CONECT      C14    3 C13  C11  C10
CONECT      C25    4 C22  C23  C28  H24
CONECT      C26    4 O36  H25  H26  H27
CONECT      C28    4 C25  N31  H28  H29
CONECT      C29    4 C17  C27  N33  H30
CONECT      N30    2 C17  C12
CONECT      N31    3 C28  H31  H32
CONECT      N32    3 C16  C19  H34
CONECT      N33    3 C18  C29  H35
CONECT      O34    1 C18
CONECT      O35    1 C19
CONECT      O36    2 C19  C26
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 N31
CONECT      H32    1 N31
CONECT      H34    1 N32
CONECT      H35    1 N33
END   
HET    5ST             70
HETNAM     5ST methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexy
HETNAM   2 5ST l]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]car
HETNAM   3 5ST bamate
FORMUL      5ST    C29 H34 N4 O3

RESIDUE   5SU     68
CONECT      C18    3 N17  O19  C29
CONECT      C16    3 C15  C20  C24
CONECT      C15    4 C16  C14  H53  H52
CONECT      C20    3 C16  C21  H55
CONECT      C21    3 C20  C22  H56
CONECT      C22    3 C21  C23  H57
CONECT      C23    3 C22  C24  H58
CONECT      C24    3 C16  C23  H59
CONECT      C11    3 C12  C9   N13
CONECT      C12    3 C11  C8   H49
CONECT      C34    3 C33  C35  H66
CONECT      C33    3 C34  C32  H65
CONECT      C1     3 N2   C6   C14
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H43
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H45
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C12  C7   H46
CONECT      C9     3 C11  C10  H47
CONECT      C10    3 C7   C9   H48
CONECT      N13    3 C11  C25  H50
CONECT      C14    4 C15  C1   N17  H51
CONECT      N17    3 C18  C14  H54
CONECT      O19    1 C18
CONECT      C25    3 N13  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  H62  H61  H60
CONECT      C29    3 C18  C30  H63
CONECT      C30    3 C29  C31  H64
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C33  C31  N37
CONECT      C35    3 C34  C36  CL4
CONECT      C36    3 C31  C35  H67
CONECT      N37    3 C32  C38  N41
CONECT      C38    3 N37  N39  H68
CONECT      N39    2 C38  N40
CONECT      N40    2 N39  N41
CONECT      N41    2 N37  N40
CONECT      CL4    1 C35
CONECT      H53    1 C15
CONECT      H52    1 C15
CONECT      H55    1 C20
CONECT      H56    1 C21
CONECT      H57    1 C22
CONECT      H58    1 C23
CONECT      H59    1 C24
CONECT      H49    1 C12
CONECT      H66    1 C34
CONECT      H65    1 C33
CONECT      H43    1 C3
CONECT      H44    1 C4
CONECT      H45    1 C6
CONECT      H46    1 C8
CONECT      H47    1 C9
CONECT      H48    1 C10
CONECT      H50    1 N13
CONECT      H51    1 C14
CONECT      H54    1 N17
CONECT      H62    1 C28
CONECT      H61    1 C28
CONECT      H60    1 C28
CONECT      H63    1 C29
CONECT      H64    1 C30
CONECT      H67    1 C36
CONECT      H68    1 C38
END   
HET    5SU             68
HETNAM     5SU methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-
HETNAM   2 5SU (1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phe
HETNAM   3 5SU nyl-ethyl]pyridin-4-yl]phenyl]carbamate
FORMUL      5SU    C31 H26 Cl1 N7 O3

RESIDUE   5SV     97
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C6     3 C5   N1   N6
CONECT      C5     3 C4   C6   N7
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C8     3 N9   N7   H2
CONECT      C9     4 C10  O3P  H3   H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      O2P    2 P    H17
CONECT      P      4 O2P  O1P  O5'  O3P
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H18  H19
CONECT      C4'    4 C5'  O4'  C3'  H20
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H21
CONECT      O3'    2 C3'  H22
CONECT      C2'    4 C3'  O2'  C1'  H23
CONECT      O2'    2 C2'  H24
CONECT      C1'    4 O4'  C2'  N9   H25
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H26  H27
CONECT      O3P    2 C9   P
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H45
CONECT      C24    4 C23  H43  H44  C25
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
xxCONECT      H17    1 O2P
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 C4'
CONECT      H21    1 C3'
CONECT      H22    1 O3'
CONECT      H23    1 C2'
CONECT      H24    1 O2'
CONECT      H25    1 C1'
CONECT      H26    1 N6
CONECT      H27    1 N6
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  H52  H53  H54
CONECT      H45    1 C23
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C28
END   
HET    5SV             97
HETNAM     5SV [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 5SV s(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
FORMUL      5SV    C30 H54 N5 O7 P1

RESIDUE   5SW     49
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C6   H1
CONECT      C5     3 C6   C10  C1
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   N8   O11
CONECT      C10    3 C5   C18  C9
CONECT      C13    3 C17  C21  O22
CONECT      C17    3 C13  C18  H2
CONECT      C20    3 C21  C19  O23
CONECT      C21    3 C13  C20  C14
CONECT      C24    4 O23  H3   H4   H5
CONECT      C26    4 O22  H6   H7   H8
CONECT      C18    3 C10  C17  C19
CONECT      C1     3 C5   C2   H9
CONECT      N8     3 C7   C9   C12
CONECT      C2     3 N3   C1   H10
CONECT      C16    4 N15  H11  H12  H13
CONECT      C25    4 N15  H14  H15  H16
CONECT      C9     3 C10  N8   H17
CONECT      C12    4 N8   H18  H19  H20
CONECT      C19    3 C20  C18  H21
CONECT      C14    4 C21  N15  H22  H23
CONECT      O23    2 C20  C24
CONECT      O22    2 C13  C26
CONECT      N15    3 C16  C25  C14
CONECT      O11    1 C7
CONECT      H1     1 C4
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C19
CONECT      H22    1 C14
CONECT      H23    1 C14
END   
HET    5SW             49
HETNAM     5SW 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-me
HETNAM   2 5SW thyl-2,7-naphthyridin-1-one
FORMUL      5SW    C20 H23 N3 O3

RESIDUE   5SY     50
CONECT      C4     4 C5   O4   C3   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      O6     2 C6   H5
CONECT      O5     2 C5   C1
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   C2   O3   H7
CONECT      C2     4 C3   C1   O2   H8
CONECT      C1     4 O5   C2   O1   H9
CONECT      O1     2 C1   C
CONECT      C      4 O1   H10  H11  H12
CONECT      O2     2 C2   CAC
CONECT      CAC    3 O2   OAC  CAM
CONECT      OAC    1 CAC
CONECT      CAM    4 CAC  H13  H14  H15
CONECT      O3     2 C3   CA
CONECT      CA     4 O3   CB   H16  H17
CONECT      CB     3 CA   CC   CF
CONECT      CC     3 CB   CD   H18
CONECT      CD     3 CC   CG   CE
CONECT      CG     3 CD   CH   H19
CONECT      CH     3 CG   CI   H20
CONECT      CI     3 CH   CJ   H21
CONECT      CJ     3 CI   CE   H22
CONECT      CE     3 CD   CJ   OA
CONECT      OA     2 CE   CF
CONECT      CF     3 CB   OA   OB
CONECT      OB     1 CF
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 O6
CONECT      H6     1 O4
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CA
CONECT      H17    1 CA
CONECT      H18    1 CC
CONECT      H19    1 CG
CONECT      H20    1 CH
CONECT      H21    1 CI
CONECT      H22    1 CJ
END   
HET    5SY             50
HETNAM     5SY [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-me
HETNAM   2 5SY thoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methox
HETNAM   3 5SY y]oxan-3-yl] ethanoate
FORMUL      5SY    C19 H22 O9

RESIDUE   5SZ     44
CONECT      C20    4 C18  H1   H2   H3
CONECT      C18    3 C20  C19  N6
CONECT      C19    3 C18  C7   H4
CONECT      N6     2 C18  O2
CONECT      O2     2 N6   C7
CONECT      C7     3 C19  O2   C1
CONECT      C1     3 C7   C2   C4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   F1   C5
CONECT      F1     1 C3
CONECT      C4     3 C1   N1   H6
CONECT      N1     3 C4   C5   C6
CONECT      C5     3 C3   N1   N2
CONECT      N2     2 C5   N3
CONECT      N3     2 N2   C6
CONECT      C6     3 N1   N3   C8
CONECT      C8     4 C6   C9   N4   H7
CONECT      C9     4 C8   H8   H9   H10
CONECT      N4     3 C8   C10  C12
CONECT      C10    3 N4   C11  H11
CONECT      C11    3 C10  C14  H12
CONECT      C14    3 C11  N5   C13
CONECT      N5     2 C14  C15
CONECT      C15    3 N5   C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C13  H15
CONECT      C13    3 C14  C17  C12
CONECT      C12    3 N4   C13  O1
CONECT      O1     1 C12
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
END   
HET    5SZ             44
HETNAM     5SZ 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-
HETNAM   2 5SZ [1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyri
HETNAM   3 5SZ din-5-one
FORMUL      5SZ    C20 H15 F1 N6 O2

RESIDUE   5T0     55
CONECT      C14    3 C13  C15  H1
CONECT      C13    3 C14  C12  H2
CONECT      C15    3 C14  C16  C18
CONECT      C17    3 C16  C12  H3
CONECT      C16    3 C15  C17  H4
CONECT      C8     4 C9   C7   H5   H6
CONECT      C10    4 N1   C11  H7   H8
CONECT      C9     4 C8   N1   H9   H10
CONECT      N1     3 C10  C9   C12
CONECT      C12    3 C13  C17  N1
CONECT      C11    4 C10  C7   H11  H12
CONECT      C1     4 C2   C    H13  H29
CONECT      C2     4 C1   C3   H14  H30
CONECT      C3     4 C2   N    H15  H31
CONECT      C4     3 C5   O    N
CONECT      C5     4 C4   C6   H16  H17
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C8   C11  C6   H20
CONECT      O      1 C4
CONECT      N      3 C3   C4   C
CONECT      C      4 C1   N    H21  H32
CONECT      C18    4 C15  N2   H22  H23
CONECT      N2     3 C18  C19  H24
CONECT      C19    4 N2   H26  H27  H28
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N2
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C
END   
HET    5T0             55
HETNAM     5T0 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyr
HETNAM   2 5T0 rolidin-1-yl-propan-1-one
FORMUL      5T0    C20 H31 N3 O1

RESIDUE   5T1     56
CONECT      C23    4 O3   H1   H2   H3
CONECT      O3     2 C23  C22
CONECT      C22    4 O3   C21  H4   H5
CONECT      C21    4 C22  O2   H6   H7
CONECT      O2     2 C21  C19
CONECT      C19    3 O2   C20  C18
CONECT      C20    3 C19  C15  H8
CONECT      C15    3 C20  C16  C14
CONECT      C16    3 C15  O1   N6
CONECT      O1     1 C16
CONECT      C18    3 C19  N7   H9
CONECT      N7     2 C18  C14
CONECT      C14    3 C15  N7   C13
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C13  N6   H11
CONECT      N6     3 C16  C12  C11
CONECT      C11    4 N6   C17  C10  H12
CONECT      C17    4 C11  H13  H14  H15
CONECT      C10    3 C11  N1   N5
CONECT      N1     3 C10  C5   C4
CONECT      C5     3 N1   C1   H16
CONECT      N5     2 C10  N4
CONECT      N4     2 N5   C4
CONECT      C4     3 N1   N4   C3
CONECT      C3     3 C4   F1   C2
CONECT      F1     1 C3
CONECT      C2     3 C3   C1   H17
CONECT      C1     3 C5   C2   C6
CONECT      C6     3 C1   C8   C7
CONECT      C8     3 C6   N3   H18
CONECT      C7     3 C6   N2   H19
CONECT      N2     2 C7   N3
CONECT      N3     3 C8   N2   C9
CONECT      C9     4 N3   H20  H21  H22
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C18
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C5
CONECT      H17    1 C2
CONECT      H18    1 C8
CONECT      H19    1 C7
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
END   
HET    5T1             56
HETNAM     5T1 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2
HETNAM   2 5T1 ,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethox
HETNAM   3 5T1 y)-1,6-naphthyridin-5-one
FORMUL      5T1    C23 H22 F1 N7 O3

RESIDUE   5T2     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C12  C16  N9
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  H7
CONECT      C17    4 C18  N8   H8   H9
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  N21  H11
CONECT      C22    3 C23  N21  H12
CONECT      C23    3 C18  C22  H13
CONECT      C24    4 C13  F25  F26  F27
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H14
CONECT      C7     3 C5   N9   O10
CONECT      N8     3 C17  C4   H15
CONECT      N9     3 C11  C7   H16
CONECT      O10    1 C7
CONECT      N21    2 C20  C22
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C6
CONECT      H15    1 N8
CONECT      H16    1 N9
END   
HET    5T2             43
HETNAM     5T2 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)ph
HETNAM   2 5T2 enyl]benzamide
FORMUL      5T2    C20 H16 F3 N3 O1

RESIDUE   5T3     39
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ   CT1  CT3  H15
CONECT      CH2    4 NZ   CT2  H16  H17
CONECT      CT1    4 CH1  H18  H19  H20
CONECT      CT2    4 CH2  H21  H22  H23
CONECT      CT3    4 CH1  H24  H25  H26
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H15    1 CH1
CONECT      H16    1 CH2
CONECT      H17    1 CH2
CONECT      H18    1 CT1
CONECT      H19    1 CT1
CONECT      H20    1 CT1
CONECT      H21    1 CT2
CONECT      H22    1 CT2
CONECT      H23    1 CT2
CONECT      H24    1 CT3
CONECT      H25    1 CT3
CONECT      H26    1 CT3
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    5T3             39
HETNAM     5T3 N~6~-ethyl-N~6~-propan-2-yl-L-lysine
FORMUL      5T3    C11 H24 N2 O2

RESIDUE   5T4     44
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   N    H2
CONECT      C3     3 N2   N1   N
CONECT      C4     4 C5   N2   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C9   C7   H7
CONECT      C8     4 C7   N2   H8   H9
CONECT      C9     4 C6   N3   H10  H11
CONECT      C10    3 O    N4   N3
CONECT      C13    4 C14  C12  H12  H13
CONECT      C14    4 C13  N4   H14  H15
CONECT      O      1 C10
CONECT      N4     3 C10  C14  C11
CONECT      C12    4 C13  C11  H16  H17
CONECT      C11    4 N4   C12  H18  H19
CONECT      N3     3 C9   C10  H20
CONECT      C7     4 C6   C8   H21  H22
CONECT      N2     3 C3   C4   C8
CONECT      N1     2 C3   C
CONECT      C      3 C1   N1   H23
CONECT      N      2 C2   C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 N3
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C
END   
HET    5T4             44
HETNAM     5T4 ~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidin
HETNAM   2 5T4 e-1-carboxamide
FORMUL      5T4    C15 H23 N5 O1

RESIDUE   5T5     44
CONECT      C4     4 C2   C1   H1   H2
CONECT      C6     3 C8   O15  C2
CONECT      C7     3 O10  N17  N5
CONECT      C8     3 C6   C20  C14
CONECT      C20    3 C8   N13  H3
CONECT      C21    3 C26  C25  O16
CONECT      C22    3 C28  CL   C14
CONECT      C26    3 C21  C19  H4
CONECT      C28    3 C22  N13  H5
CONECT      CL     1 C22
CONECT      N13    2 C20  C28
CONECT      C14    3 C8   C22  H6
CONECT      O15    1 C6
CONECT      C2     4 C4   C6   C1   H7
CONECT      C1     4 C4   C2   C3   H8
CONECT      C3     4 C1   C9   N5   C11
CONECT      C9     4 C3   O10  H9   H10
CONECT      O10    2 C7   C9
CONECT      N17    3 C7   H11  H12
CONECT      N5     2 C7   C3
CONECT      C11    3 C3   C19  C18
CONECT      C19    3 C26  C11  H13
CONECT      C25    3 C21  C18  H14
CONECT      C18    3 C11  C25  H15
CONECT      O16    2 C21  C12
CONECT      C12    4 O16  F23  F24  H16
CONECT      F23    1 C12
CONECT      F24    1 C12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C14
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N17
CONECT      H12    1 N17
CONECT      H13    1 C19
CONECT      H14    1 C25
CONECT      H15    1 C18
CONECT      H16    1 C12
END   
HET    5T5             44
HETNAM     5T5 [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)
HETNAM   2 5T5 methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-c
HETNAM   3 5T5 hloranylpyridin-3-yl)methanone
FORMUL      5T5    C19 H16 Cl1 F2 N3 O3

RESIDUE   5T6     48
CONECT      C4     3 C17  C9   C1
CONECT      C5     3 C10  C1   C27
CONECT      C7     4 C1   O6   H1   H2
CONECT      C8     3 O11  C12  C19
CONECT      C10    3 C5   C13  H3
CONECT      C13    3 C10  C15  C28
CONECT      C15    3 C13  C24  C18
CONECT      C17    3 C4   C19  H4
CONECT      C24    3 C15  N16  H5
CONECT      C26    3 N16  C23  H6
CONECT      C28    3 C13  C29  H7
CONECT      F22    1 C14
CONECT      C14    4 F22  F21  O11  H8
CONECT      F21    1 C14
CONECT      O11    2 C8   C14
CONECT      C12    3 C8   C30  C9
CONECT      C30    4 C12  H9   H10  H11
CONECT      C9     3 C4   C12  H12
CONECT      C19    3 C8   C17  H13
CONECT      C1     4 C4   C5   C7   N2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N20  O6
CONECT      N20    3 C3   H14  H15
CONECT      O6     2 C7   C3
CONECT      C27    3 C5   C29  H16
CONECT      C29    3 C28  C27  H17
CONECT      C18    3 C15  C23  H18
CONECT      N16    2 C24  C26
CONECT      C23    3 C26  C18  CL
CONECT      CL     1 C23
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C14
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C9
CONECT      H13    1 C19
CONECT      H14    1 N20
CONECT      H15    1 N20
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C18
END   
HET    5T6             48
HETNAM     5T6 (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4
HETNAM   2 5T6 -[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2
HETNAM   3 5T6 -amine
FORMUL      5T6    C22 H18 Cl1 F2 N3 O2

RESIDUE   5T7     44
CONECT      C5     3 O4   N6   N16
CONECT      C7     4 C8   C10  C9   H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C10    3 C7   N12  O11
CONECT      N12    3 C10  C17  H4
CONECT      C13    4 C1   H5   H6   H7
CONECT      C17    3 N12  C21  C18
CONECT      C20    3 C22  C19  H8
CONECT      C21    3 C17  C22  N26
CONECT      C22    3 C20  C21  C23
CONECT      C24    3 C23  C25  CL2
CONECT      C1     4 C13  C2   N6   C9
CONECT      C2     4 C1   C3   F14  F15
CONECT      C3     4 C2   O4   H9   H10
CONECT      O4     2 C5   C3
CONECT      N6     2 C5   C1
CONECT      C9     4 C7   C8   C1   H11
CONECT      O11    1 C10
CONECT      F14    1 C2
CONECT      F15    1 C2
CONECT      N16    3 C5   H12  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      C23    3 C22  C24  H16
CONECT      C25    3 C24  N26  H17
CONECT      N26    2 C21  C25
CONECT      CL2    1 C24
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C25
END   
HET    5T7             44
HETNAM     5T7 (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-
HETNAM   2 5T7 methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin
HETNAM   3 5T7 -8-yl)cyclopropane-1-carboxamide
FORMUL      5T7    C18 H17 Cl1 F2 N4 O2

RESIDUE   5T8     45
CONECT      C4     4 C3   O5   H1   H2
CONECT      C6     4 C1   O5   H3   H4
CONECT      C7     3 C8   C12  H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C9   C11  H7
CONECT      C13    4 C1   H8   H9   H10
CONECT      C17    3 C16  C18  H11
CONECT      C20    3 C21  C16  N25
CONECT      C21    3 C20  C22  C19
CONECT      C22    3 C21  C23  H12
CONECT      C24    3 C23  N25  H13
CONECT      C1     4 C6   C13  N2   C11
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   N14
CONECT      O5     2 C4   C6
CONECT      C9     3 C8   C10  N15
CONECT      C11    3 C10  C1   C12
CONECT      C12    3 C7   C11  H14
CONECT      N14    3 C3   H15  H16
CONECT      N15    3 C9   C16  H17
CONECT      C16    3 C17  C20  N15
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C21  C18  H19
CONECT      C23    3 C22  C24  CL2
CONECT      N25    2 C20  C24
CONECT      CL2    1 C23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C12
CONECT      H15    1 N14
CONECT      H16    1 N14
CONECT      H17    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    5T8             45
HETNAM     5T8 (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5
HETNAM   2 5T8 -methyl-2,6-dihydro-1,4-oxazin-3-amine
FORMUL      5T8    C20 H19 Cl1 N4 O1

RESIDUE   5T9     67
CONECT      N1     3 C2   C5   C26
CONECT      C2     4 N1   C3   H39  H40
CONECT      C3     4 C2   C4   S7   H41
CONECT      C4     4 C3   C5   H42  H43
CONECT      C5     4 N1   C4   C6   H44
CONECT      C6     3 C5   N8   O9
CONECT      S7     4 C3   O15  O16  C17
CONECT      N8     3 C6   C10  H45
CONECT      O9     1 C6
CONECT      C10    4 N8   C11  C13  C14
CONECT      C11    3 C10  N12  H1
CONECT      N12    2 C11  H2
CONECT      C13    4 C10  C14  H46  H47
CONECT      C14    4 C10  C13  H48  H49
CONECT      O15    2 S7   H3
CONECT      O16    2 S7   H4
CONECT      C17    3 S7   C18  C22
CONECT      C18    3 C17  C19  CL2
CONECT      C19    3 C18  C20  H50
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  H51
CONECT      C22    3 C17  C21  H52
CONECT      CL2    1 C18
CONECT      O24    2 C20  C25
CONECT      C25    4 O24  H5   H6   H7
CONECT      C26    3 N1   C27  O28
CONECT      C27    4 C26  C29  C31  C32
CONECT      O28    1 C26
CONECT      C29    4 C27  N30  H56  H57
CONECT      N30    3 C29  C31  H58
CONECT      C31    4 C27  N30  H59  H60
CONECT      C32    3 C27  N33  C37
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  C35  H61
CONECT      C35    3 C34  C36  CL3
CONECT      C36    3 C35  C37  H62
CONECT      C37    3 C32  C36  H63
CONECT      CL3    1 C35
CONECT      H39    1 C2
CONECT      H40    1 C2
CONECT      H41    1 C3
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H44    1 C5
CONECT      H45    1 N8
CONECT      H1     1 C11
CONECT      H2     1 N12
CONECT      H46    1 C13
CONECT      H47    1 C13
CONECT      H48    1 C14
CONECT      H49    1 C14
CONECT      H3     1 O15
CONECT      H4     1 O16
CONECT      H50    1 C19
CONECT      H51    1 C21
CONECT      H52    1 C22
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H56    1 C29
CONECT      H57    1 C29
CONECT      H58    1 N30
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H61    1 C34
CONECT      H62    1 C36
CONECT      H63    1 C37
END   
HET    5T9             67
HETNAM     5T9 (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxi
HETNAM   2 5T9 danyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)a
HETNAM   3 5T9 zetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]
HETNAM   4 5T9 pyrrolidine-2-carboxamide
FORMUL      5T9    C25 H29 Cl2 N5 O5 S1

RESIDUE   5TA     51
CONECT      C1     3 N2   O3   O11
CONECT      C4     2 C5   C10
CONECT      C5     2 C4   C14
CONECT      C6     3 C13  C22  N2
CONECT      C7     3 C10  CL1  N12
CONECT      C8     4 C9   C17  O3   H1
CONECT      C9     4 C8   N2   H2   H3
CONECT      C10    3 C4   C7   C27
CONECT      C13    3 C6   C14  H4
CONECT      C17    4 C8   O15  H5   H6
CONECT      C18    3 C19  O15  C29
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C26  C30
CONECT      C22    3 C6   C23  H8
CONECT      C23    3 C22  C28  H9
CONECT      C24    3 C29  C30  H10
CONECT      C25    3 N12  C31  H11
CONECT      C26    4 C20  N21  H12  H13
CONECT      C27    3 C10  C31  H14
CONECT      C28    3 C23  C14  H15
CONECT      CL1    1 C7
CONECT      N12    2 C7   C25
CONECT      C31    3 C25  C27  H16
CONECT      C14    3 C5   C13  C28
CONECT      N2     3 C1   C6   C9
CONECT      O3     2 C1   C8
CONECT      O11    1 C1
CONECT      O15    2 C17  C18
CONECT      C29    3 C18  C24  H17
CONECT      C30    3 C20  C24  H18
CONECT      N21    3 C26  H19  H20
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C31
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 N21
CONECT      H20    1 N21
END   
HET    5TA             51
HETNAM     5TA (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-c
HETNAM   2 5TA hloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-o
HETNAM   3 5TA ne
FORMUL      5TA    C24 H20 Cl1 N3 O3

RESIDUE   5TB     55
CONECT      C1     4 C2   C5   C    H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      O      1 C7
CONECT      C7     3 O    C6   N
CONECT      C6     4 C7   C5   H6   H7
CONECT      C5     4 C1   C6   H8   H9
CONECT      C4     4 C3   C    H10  H11
CONECT      C      4 C1   C4   H12  H13
CONECT      N      3 C7   C11  C8
CONECT      C11    4 N    N1   H14  H15
CONECT      N1     3 C11  C10  C12
CONECT      C10    4 N1   C9   H16  H17
CONECT      C9     4 C10  C8   H18  H19
CONECT      C8     4 N    C9   H20  H21
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H22
CONECT      C16    3 C17  C15  H23
CONECT      C15    3 C16  C14  C18
CONECT      C14    3 C15  C13  H24
CONECT      C13    3 C12  C14  H25
CONECT      C18    4 C15  N2   H26  H27
CONECT      N2     3 C18  C19  H28
CONECT      C19    4 N2   H30  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C14
CONECT      H25    1 C13
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 N2
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C19
END   
HET    5TB             55
HETNAM     5TB 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-di
HETNAM   2 5TB azinan-1-yl]propan-1-one
FORMUL      5TB    C20 H31 N3 O1

RESIDUE   5TC     66
CONECT      N      3 C    C5   C4
CONECT      O      1 C12
CONECT      C      4 N    C1   H1   H2
CONECT      C12    3 O    N1   C13
CONECT      N1     3 C12  C11  H3
CONECT      C11    4 N1   C8   H4   H5
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H6
CONECT      C6     3 C7   C5   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C5   H9
CONECT      C5     3 N    C6   C10
CONECT      C4     4 N    C3   H10  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 C3   C1   H14  H15
CONECT      C1     4 C    C2   H16  H17
CONECT      C13    4 C12  C14  H18  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C15    4 C14  C19  C16  H22
CONECT      C19    4 C15  C18  H23  H24
CONECT      C18    4 C19  N2   H25  H26
CONECT      N2     3 C18  C17  C20
CONECT      C17    4 N2   C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C20    3 N2   C25  C21
CONECT      C25    3 C20  C24  H31
CONECT      C24    3 C25  C23  H32
CONECT      C23    3 C24  C26  C22
CONECT      C26    2 C23  N3
CONECT      N3     1 C26
CONECT      C22    3 C23  C21  H33
CONECT      C21    3 C20  C22  H34
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 N1
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C25
CONECT      H32    1 C24
CONECT      H33    1 C22
CONECT      H34    1 C21
END   
HET    5TC             66
HETNAM     5TC 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-
HETNAM   2 5TC 1-ylphenyl)methyl]propanamide
FORMUL      5TC    C27 H34 N4 O1

RESIDUE   5TD     48
CONECT      O      1 C4
CONECT      C4     3 O    N    C5
CONECT      N      3 C4   C3   C
CONECT      C3     4 N    C2   H1   H2
CONECT      C2     4 C3   C1   H3   H4
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 N    C1   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C11  C8   H13
CONECT      C11    4 C7   C10  H14  H15
CONECT      C10    4 C11  N1   H16  H17
CONECT      N1     3 C10  C9   C12
CONECT      C9     4 N1   C8   H18  H19
CONECT      C8     4 C7   C9   H20  H21
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H22
CONECT      C16    3 C17  C15  H23
CONECT      C15    3 C16  C18  C14
CONECT      C18    2 C15  N2
CONECT      N2     1 C18
CONECT      C14    3 C15  C13  H24
CONECT      C13    3 C12  C14  H25
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C14
CONECT      H25    1 C13
END   
HET    5TD             48
HETNAM     5TD 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidi
HETNAM   2 5TD n-1-yl]benzenecarbonitrile
FORMUL      5TD    C19 H25 N3 O1

RESIDUE   5TE     50
CONECT      C1     4 N    C    H1   H2
CONECT      C2     4 C3   N    H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      N1     3 C7   C11  H7
CONECT      C4     4 C3   C    H8   H9
CONECT      C5     3 C6   C10  N
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C5   C9   H13
CONECT      C11    3 N1   C12  O
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  C15  C18  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C16  C18  H23  H24
CONECT      C18    4 C14  C17  H25  H26
CONECT      O      1 C11
CONECT      N      3 C1   C2   C5
CONECT      C      4 C1   C4   H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N1
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C
CONECT      H28    1 C
END   
HET    5TE             50
HETNAM     5TE 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide
FORMUL      5TE    C19 H28 N2 O1

RESIDUE   5TF     43
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   N24
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   N23
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   C11
CONECT      C11    3 N10  C12  N23
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  C22
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C17  C21
CONECT      N23    3 C8   C11  N24
CONECT      N24    2 C5   N23
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    5TF             43
HETNAM     5TF (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopro
HETNAM   2 5TF pyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
FORMUL      5TF    C17 H19 N7

RESIDUE   5TG     70
CONECT      N      3 C    C4   C3
CONECT      C      4 N    C1   H1   H2
CONECT      O2     1 C4
CONECT      C4     3 N    O2   C5
CONECT      C3     4 N    C2   H3   H4
CONECT      C2     4 C3   C1   H5   H6
CONECT      C1     4 C    C2   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C11  C8   H13
CONECT      C11    4 C7   C10  H14  H15
CONECT      C10    4 C11  N1   H16  H17
CONECT      N1     3 C10  C9   C12
CONECT      C9     4 N1   C8   H18  H19
CONECT      C8     4 C7   C9   H20  H21
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H22
CONECT      C16    3 C17  C15  H23
CONECT      C15    3 C16  C14  C18
CONECT      C14    3 C15  C13  H24
CONECT      C13    3 C12  C14  H25
CONECT      C18    4 C15  H26  H27  N2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C14
CONECT      H25    1 C13
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      N2     3 C18  C20  C19
CONECT      C20    3 N2   O3   O1
CONECT      C19    4 N2   H28  H29  H30
CONECT      O3     2 C20  C22
CONECT      C22    4 O3   C21  C23  C24
CONECT      O1     1 C20
CONECT      C21    4 C22  H31  H32  H33
CONECT      C23    4 C22  H34  H35  H36
CONECT      C24    4 C22  H37  H38  H39
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C24
END   
HET    5TG             70
HETNAM     5TG ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-
HETNAM   2 5TG 3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]c
HETNAM   3 5TG arbamate
FORMUL      5TG    C25 H39 N3 O3

RESIDUE   5TH     30
CONECT      C1     4 C2   O5   H1   O1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S2
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S1     4 O2   O7   O8   O9
CONECT      S2     2 O4   O07
CONECT      O7     2 S1   H2A
CONECT      O8     1 S1
CONECT      O9     1 S1
CONECT      O07    2 S2   H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H11    1 O07
CONECT      O1     2 C1   HO1
CONECT      H2A    1 O7
CONECT      HO1    1 O1
END   
HET    5TH             30
HETSYN     5TH [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4-
HETSYN   2 5TH bis(oxidanyl)-5-oxidanylsulfanyloxy-oxan-3-yl] hydrogen
HETSYN   3 5TH  sulfate
HETNAM     5TH [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4-bis(oxidanyl)-5
HETNAM   2 5TH -oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate
FORMUL      5TH    C6 H12 O10 S2

RESIDUE   5TI     32
CONECT      C14    4 O18  H1   H2   H3
CONECT      C12    3 C11  C13  O18
CONECT      C4     3 C3   O20  N16
CONECT      C3     3 C4   C5   C2
CONECT      C11    3 C12  C9   H5
CONECT      C13    3 C12  C10  H6
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C3   C6   H9
CONECT      C8     3 C7   C10  C9
CONECT      C1     3 O19  N15  N16
CONECT      C2     3 C3   O17  N15
CONECT      O19    1 C1
CONECT      O20    1 C4
CONECT      O17    1 C2
CONECT      C10    3 C13  C8   H11
CONECT      C6     3 C7   C5   H12
CONECT      C9     3 C11  C8   H14
CONECT      N15    3 C1   C2   H15
CONECT      N16    3 C4   C1   H16
CONECT      O18    2 C14  C12
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C7
CONECT      H9     1 C5
CONECT      H11    1 C10
CONECT      H12    1 C6
CONECT      H14    1 C9
CONECT      H15    1 N15
CONECT      H16    1 N16
END   
HET    5TI             32
HETNAM     5TI 5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2
HETNAM   2 5TI ,4,6-trione
FORMUL      5TI    C14 H12 N2 O4

RESIDUE   5TJ     30
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   S4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      S3     4 O3   O33  O32  O31
CONECT      S4     2 O4   O41
CONECT      O33    1 S3
CONECT      O32    2 S3   H12
CONECT      O31    1 S3
CONECT      O41    2 S4   H10
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 O41
CONECT      HO1    1 O1
CONECT      H12    1 O32
END   
HET    5TJ             30
HETSYN     5TJ [(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-
HETSYN   2 5TJ bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen
HETSYN   3 5TJ  sulfate
HETNAM     5TJ [(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3
HETNAM   2 5TJ -oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate
FORMUL      5TJ    C6 H12 O10 S2

RESIDUE   5TK     26
CONECT      SA     2 O2S  O4
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2S    2 SA   H3A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 SA   C4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3A    1 O2S
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO1    1 O1
END   
HET    5TK             26
HETSYN     5TK (2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-oxi
HETSYN   2 5TK danylsulfanyloxy-oxane-2,3,4-triol
HETNAM     5TK (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-oxidanylsulfanylox
HETNAM   2 5TK y-oxane-2,3,4-triol
FORMUL      5TK    C6 H12 O7 S1

RESIDUE   5TL     43
CONECT      O4     1 S
CONECT      S      4 O4   O2   N1   CAU
CONECT      O2     1 S
CONECT      N1     3 S    H1   H2
CONECT      CAU    3 S    CAN  CAT
CONECT      CAN    3 CAU  CAM  H3
CONECT      CAM    3 CAN  CAL  H4
CONECT      CAT    3 CAU  CAS  H5
CONECT      CAS    3 CAT  CAL  H6
CONECT      NAY    3 CAR  H7   H8
CONECT      CAR    3 NAY  CAQ  CAJ
CONECT      CAQ    3 CAR  CAV  CAP
CONECT      CAV    3 CAQ  OAO  NAW
CONECT      OAO    1 CAV
CONECT      NAW    3 CAV  H9   H10
CONECT      CAP    3 CAQ  CAH  H11
CONECT      CAL    3 CAM  CAS  CAJ
CONECT      CAJ    3 CAR  CAL  CAI
CONECT      CAI    3 CAJ  CAH  H12
CONECT      CAH    3 CAP  CAI  CAG
CONECT      CAG    3 CAH  CAD  CAF
CONECT      CAD    3 CAG  CAC  H13
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAF    3 CAG  CAE  H15
CONECT      CAE    3 CAF  CAB  H16
CONECT      CAB    3 CAC  CAE  H17
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 CAN
CONECT      H4     1 CAM
CONECT      H5     1 CAT
CONECT      H6     1 CAS
CONECT      H7     1 NAY
CONECT      H8     1 NAY
CONECT      H9     1 NAW
CONECT      H10    1 NAW
CONECT      H11    1 CAP
CONECT      H12    1 CAI
CONECT      H13    1 CAD
CONECT      H14    1 CAC
CONECT      H15    1 CAF
CONECT      H16    1 CAE
CONECT      H17    1 CAB
END   
HET    5TL             43
HETNAM     5TL 2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
FORMUL      5TL    C19 H17 N3 O3 S1

RESIDUE   5TM     30
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   S
CONECT      O3     2 C3   S'
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1S    2 S    H12
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O3X    2 S'   H10
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      S'     2 O3   O3X
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H10    1 O3X
CONECT      HO1    1 O1
CONECT      H12    1 O1S
END   
HET    5TM             30
HETSYN     5TM [(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-
HETSYN   2 5TM bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen
HETSYN   3 5TM  sulfate
HETNAM     5TM [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4
HETNAM   2 5TM -oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate
FORMUL      5TM    C6 H12 O10 S2

RESIDUE   5TN     62
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    4 CAA  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  OAT HAQ1 HAQ2
CONECT      OAT    2 CAQ  CAX
CONECT      CAX    3 OAT  CAN  CAZ
CONECT      CAN    3 CAX  CBA  HAN
CONECT      CBA    3 CAN  CBC  CBB
CONECT      CBC    4 CBA  CAB  CAC  CAR
CONECT      CAB    4 CBC HAB1 HAB2 HAB3
CONECT      CAC    4 CBC HAC1 HAC2 HAC3
CONECT      CAR    4 CBC  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CBD HAS1 HAS2
CONECT      CBD    4 CAS  CAD  CAE  CBB
CONECT      CAD    4 CBD HAD1 HAD2 HAD3
CONECT      CAE    4 CBD HAE1 HAE2 HAE3
CONECT      CBB    3 CBA  CBD  CAO
CONECT      CAO    3 CBB  CAZ  HAO
CONECT      CAZ    3 CAX  CAO  CAY
CONECT      CAY    3 CAZ  CAM  CAW
CONECT      CAM    3 CAY  CAV  HAM
CONECT      CAW    3 CAY  OAH  CAL
CONECT      OAH    2 CAW  HAH
CONECT      CAL    3 CAW  CAK  HAL
CONECT      CAK    3 CAL  CAV  HAK
CONECT      CAV    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAV  CAI  HAJ
CONECT      CAI    3 CAJ  CAU  HAI
CONECT      CAU    3 CAI  OAG  OAF
CONECT      OAG    2 CAU  HAG
CONECT      OAF    1 CAU
CONECT      HAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
END   
HET    5TN             62
HETNAM     5TN (2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,
HETNAM   2 5TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
FORMUL      5TN    C26 H32 O4

RESIDUE   5TO     35
CONECT      CAG    4 CAB  CAM  H1   H2
CONECT      CAB    4 CAG  CAC  H3   H4
CONECT      CAC    4 CAB  CAH  H5   H6
CONECT      CAH    4 CAC  CAM  H7   H8
CONECT      CAM    4 CAG  CAH  CAI  H9
CONECT      CAI    4 CAM  CAF  H10  H11
CONECT      CAF    4 CAI  CAL  H12  H13
CONECT      CAL    3 CAF  OAA  NAN
CONECT      OAA    1 CAL
CONECT      NAN    3 CAL  CAJ  CAK
CONECT      CAJ    4 NAN  CAD  H14  H15
CONECT      CAD    4 CAJ  CAE  H16  H17
CONECT      CAE    4 CAD  CAK  H18  H19
CONECT      CAK    4 NAN  CAE  H20  H21
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAM
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAE
CONECT      H19    1 CAE
CONECT      H20    1 CAK
CONECT      H21    1 CAK
END   
HET    5TO             35
HETNAM     5TO 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one
FORMUL      5TO    C12 H21 N1 O1

RESIDUE   5TP     31
CONECT      N11    3 C21  C61  H2
CONECT      C21    4 N11  C31  C1'  H21
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      C1'    4 C21  C2' H1'1 H1'2
CONECT      C2'    4 C1' C2'1 H2'1 H2'2
CONECT      S1     2 C52  C22
CONECT      O2     1C2'1
CONECT      C52    3 S1   C42  H5
CONECT      C22    3 S1  C2'1  N3
CONECT     C2'1    3 C2'  O2   C22
CONECT      C42    3 C52  N3   H43
CONECT      N3     2 C22  C42
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5     1 C52
CONECT      H43    1 C42
CONECT      H2     1 N11
END   
HET    5TP             31
HETNAM     5TP 3-[(2R)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-on
HETNAM   2 5TP e
FORMUL      5TP    C11 H16 N2 O1 S1

RESIDUE   5TQ     39
CONECT      N12    3 C13  C15  C11
CONECT      C13    4 N12  C14 H131  H3
CONECT      C15    4 N12  C16 H151 H152
CONECT      C17    4 C16  C18 H172 H171
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  F20
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N10  O19
CONECT      C08    3 C05  C09  C11
CONECT      C09    3 C08  N10  C14
CONECT      N10    3 C07  C09  H1
CONECT      C11    4 N12  C08 H111  H4
CONECT      C14    4 C13  C09 H141  H5
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    3 C17  O21  O22
CONECT      O19    1 C07
CONECT      F20    1 C02
CONECT      O21    1 C18
CONECT      O22    2 C18  H2
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT      H1     1 N10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 O22
CONECT      H3     1 C13
CONECT      H4     1 C11
CONECT      H5     1 C14
END   
HET    5TQ             39
HETNAM     5TQ 4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[
HETNAM   2 5TQ c][1,6]naphthyridin-2-yl)butanoic acid
FORMUL      5TQ    C16 H17 F1 N2 O3

RESIDUE   5TR    151
CONECT      P01    4 O02  O03  O04  O05
CONECT      O02    2 P01  C58
CONECT      O03    2 P01  H1
CONECT      O04    1 P01
CONECT      O05    2 P01  H2
CONECT      C06    4 C10  C15  H3   H4
CONECT      C07    4 C11  C14  H5   H6
CONECT      C08    4 C12  C20  H7   H8
CONECT      C09    4 C13  C18  H9   H10
CONECT      C10    4 C06  C23  H11  H12
CONECT      C11    4 C07  C25  H13  H14
CONECT      C12    4 C08  C24  H15  H16
CONECT      C13    4 C09  C28  H17  H18
CONECT      C14    3 C07  C23  C37
CONECT      C15    3 C06  C24  C38
CONECT      C16    4 C21  C22  H19  H20
CONECT      C17    4 C19  C26  H21  H22
CONECT      C18    3 C09  C25  C39
CONECT      C19    4 C17  C27  H23  H24
CONECT      C20    3 C08  C27  C40
CONECT      C21    4 C16  C33  H25  H26
CONECT      C22    3 C16  C28  C41
CONECT      C23    3 C10  C14  H27
CONECT      C24    3 C12  C15  H28
CONECT      C25    3 C11  C18  H29
CONECT      C26    3 C17  C34  C43
CONECT      C27    3 C19  C20  H30
CONECT      C28    3 C13  C22  H31
CONECT      C29    4 C31  C34  H32  H33
CONECT      C30    4 C32  C35  H34  H35
CONECT      C31    4 C29  C36  H36  H37
CONECT      C32    3 C30  C33  C48
CONECT      C33    3 C21  C32  H38
CONECT      C34    3 C26  C29  H39
CONECT      C35    4 C30  C42  H40  H41
CONECT      C36    3 C31  C46  C50
CONECT      C37    4 C14  H42  H43  H44
CONECT      C38    4 C15  H45  H46  H47
CONECT      C39    4 C18  H48  H49  H50
CONECT      C40    4 C20  H51  H52  H53
CONECT      C41    4 C22  H54  H55  H56
CONECT      C42    3 C35  C44  H57
CONECT      C43    4 C26  H58  H59  H60
CONECT      C44    3 C42  C47  C53
CONECT      C45    4 C46  C49  H61  H62
CONECT      C46    3 C36  C45  H63
CONECT      C47    4 C44  C51  H64  H65
CONECT      C48    4 C32  H66  H67  H68
CONECT      C49    4 C45  C52  H69  H70
CONECT      C50    4 C36  H71  H72  H73
CONECT      C51    4 C47  C54  H74  H75
CONECT      C52    3 C49  C55  C56
CONECT      C53    4 C44  H76  H77  H78
CONECT      C54    3 C51  C57  H79
CONECT      C55    4 C52  H80  H81  H82
CONECT      C56    3 C52  C58  H83
CONECT      C57    3 C54  C59  C60
CONECT      C58    4 O02  C56  H84  H85
CONECT      C59    4 C57  H86  H87  H88
CONECT      C60    4 C57  H89  H90  H91
xxCONECT      H1     1 O03
xxCONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C38
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C39
CONECT      H49    1 C39
CONECT      H50    1 C39
CONECT      H51    1 C40
CONECT      H52    1 C40
CONECT      H53    1 C40
CONECT      H54    1 C41
CONECT      H55    1 C41
CONECT      H56    1 C41
CONECT      H57    1 C42
CONECT      H58    1 C43
CONECT      H59    1 C43
CONECT      H60    1 C43
CONECT      H61    1 C45
CONECT      H62    1 C45
CONECT      H63    1 C46
CONECT      H64    1 C47
CONECT      H65    1 C47
CONECT      H66    1 C48
CONECT      H67    1 C48
CONECT      H68    1 C48
CONECT      H69    1 C49
CONECT      H70    1 C49
CONECT      H71    1 C50
CONECT      H72    1 C50
CONECT      H73    1 C50
CONECT      H74    1 C51
CONECT      H75    1 C51
CONECT      H76    1 C53
CONECT      H77    1 C53
CONECT      H78    1 C53
CONECT      H79    1 C54
CONECT      H80    1 C55
CONECT      H81    1 C55
CONECT      H82    1 C55
CONECT      H83    1 C56
CONECT      H84    1 C58
CONECT      H85    1 C58
CONECT      H86    1 C59
CONECT      H87    1 C59
CONECT      H88    1 C59
CONECT      H89    1 C60
CONECT      H90    1 C60
CONECT      H91    1 C60
END   
HET    5TR            151
HETSYN     5TR Undecaprenyl phosphate
HETNAM     5TR [(2~{E},6~{E},10~{E},14~{E},18~{Z},22~{E},26~{Z},30~{E}
HETNAM   2 5TR ,34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecame
HETNAM   3 5TR thyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-unde
HETNAM   4 5TR caenyl] dihydrogen phosphate
FORMUL      5TR    C55 H91 O4 P1

RESIDUE   5TS     19
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C3
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 S1   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  OXT
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      OXT    2 S8   HXT
CONECT      HXT    1 OXT
END   
HET    5TS             19
HETNAM     5TS 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
FORMUL      5TS    C7 H5 N1 O4 S2

RESIDUE   5TT     35
CONECT      CAI    4 CAG  NAO  H1   H2
CONECT      CAG    4 CAI  CAF  H3   H4
CONECT      CAF    4 CAG  CAH  H5   H6
CONECT      CAH    4 CAF  CAJ  H7   H8
CONECT      CAJ    4 CAH  NAO  H9   H10
CONECT      NAO    3 CAI  CAJ  CAN
CONECT      CAN    3 NAO  CAE  CAD
CONECT      CAE    3 CAN  CAC  H11
CONECT      CAC    3 CAE  CAM  H12
CONECT      CAD    3 CAN  CAB  H13
CONECT      CAB    3 CAD  CAM  H14
CONECT      CAM    3 CAC  CAB  CAK
CONECT      CAK    4 CAM  NAL  H15  H16
CONECT      NAL    3 CAK  CAA  H17
CONECT      CAA    4 NAL  H19  H20  H21
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAB
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 NAL
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
END   
HET    5TT             35
HETNAM     5TT ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
FORMUL      5TT    C13 H20 N2

RESIDUE   5TU     32
CONECT      N1     3 C13  H1   H2
CONECT      C4     3 C5   C6   C3
CONECT      C5     4 C4   H3   H4   H5
CONECT      C6     3 C4   O    N
CONECT      C7     3 C8   C12  C2
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C13  C9   C11
CONECT      C13    3 N1   C10  O1
CONECT      O1     1 C13
CONECT      C9     3 C8   C10  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   N    H10
CONECT      C3     3 C4   C2   H11
CONECT      O      1 C6
CONECT      N      3 C6   C1   C
CONECT      C      4 N    H12  H13  H14
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    5TU             32
HETNAM     5TU 4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide
FORMUL      5TU    C14 H14 N2 O2

RESIDUE   5TV     38
CONECT      C4     3 CE1  CE2  C
CONECT      C8     3 O    OH   C9
CONECT      F1     1 CG
CONECT      CG     3 F1   CD1  CD2
CONECT      CD1    3 CG   CE1  H1
CONECT      CE1    3 C4   CD1  H2
CONECT      CE2    3 C4   CD2  H3
CONECT      CD2    3 CG   CE2  H4
CONECT      C      4 C4   O    CA   H5
CONECT      O      2 C8   C
CONECT      OH     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  CL1  C12
CONECT      CL1    1 C11
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  CL2
CONECT      C14    3 C9   C13  H8
CONECT      CL2    1 C13
CONECT      CA     4 C    N    H9   H10
CONECT      N      3 CA   C16  C18
CONECT      C16    3 N    N2   H11
CONECT      N2     2 C16  C17
CONECT      C17    3 N2   C18  H12
CONECT      C18    3 N    C17  H13
CONECT      H1     1 CD1
CONECT      H2     1 CE1
CONECT      H3     1 CE2
CONECT      H4     1 CD2
CONECT      H5     1 C
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 CA
CONECT      H10    1 CA
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
END   
HET    5TV             38
HETNAM     5TV (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-d
HETNAM   2 5TV ichlorobenzoate
FORMUL      5TV    C18 H13 Cl2 F N2 O2

RESIDUE   5TW    138
CONECT      C10    3 C11  C09  H1
CONECT      C19    4 C18  C05  H2   H3
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  C25  H4   H5
CONECT      C13    4 C11  C21  C07  C23
CONECT      C18    4 C19  C17  H6   H7
CONECT      C17    4 C18  C16  C24  H8
CONECT      C20    4 C16  H9   H10  H11
CONECT      C21    4 C13  H12  H13  H14
CONECT      C16    4 C17  C20  C15  C05
CONECT      C15    4 C16  C14  H15  H16
CONECT      C14    4 C15  C23  H17  H18
CONECT      S01    2 C02  C33
CONECT      C02    3 S01  C04  O06
CONECT      C03    4 C04  H19  H20  H21
CONECT      C04    4 C02  C03  C05  H22
CONECT      C05    4 C19  C16  C04  H23
CONECT      O06    1 C02
CONECT      C07    4 C13  C08  H24  H25
CONECT      C08    4 C07  C09  H26  H27
CONECT      C09    3 C10  C08  O22
CONECT      O22    1 C09
CONECT      C23    4 C13  C14  C24  H28
CONECT      C24    4 C17  C23  C25  H29
CONECT      C25    4 C12  C24  H30  H31
CONECT      C32    4 C33  N34  H32  H33
CONECT      C33    4 S01  C32  H34  H35
CONECT      N34    3 C32  C35  H36
CONECT      C35    3 N34  O36  C1
CONECT      O36    1 C35
CONECT      H1     1 C10
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C03
CONECT      H22    1 C04
CONECT      H23    1 C05
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 N34
CONECT      C1     4 C35  C2   H37  H38
CONECT      C2     4 C1   N1   H39  H40
CONECT      N1     3 C2   C3   H41
CONECT      C3     3 N1   O1   C5
CONECT      O1     1 C3
CONECT      C5     4 C3   C4   O2   H42
CONECT      C4     4 C5   C6   C7   C8
CONECT      C6     4 C4   H43  H44  H45
CONECT      C7     4 C4   H46  H47  H48
CONECT      C8     4 C4   O3   H49  H50
CONECT      O2     2 C5   H51
CONECT      O3     2 C8   P1
CONECT      P1     4 O3   O6   O4   O5
CONECT      O6     2 P1   H52
CONECT      O4     1 P1
CONECT      O5     2 P1   P2
CONECT      P2     4 O5   O7   O9   O8
CONECT      O7     1 P2
CONECT      O9     2 P2   H53
CONECT      O8     2 P2   C9
CONECT      C9     4 O8   C22  H54  H55
CONECT      C22    4 C9   C26  O10  H56
CONECT      C26    4 C22  C27  O11  H57
CONECT      C27    4 C26  C28  O15  H58
CONECT      C28    4 C27  O10  N2   H59
CONECT      O10    2 C22  C28
CONECT      O11    2 C26  P3
CONECT      P3     4 O11  O12  O13  O14
CONECT      O12    1 P3
CONECT      O13    2 P3   H60
CONECT      O14    2 P3   H61
CONECT      O15    2 C27  H62
CONECT      N2     3 C28  C30  C36
CONECT      C30    3 N2   N3   H63
CONECT      N3     2 C30  C34
CONECT      C34    3 N3   C36  C29
CONECT      C36    3 N2   C34  N6
CONECT      C29    3 C34  N5   N4
CONECT      N5     2 C29  C37
CONECT      C37    3 N5   N6   H64
CONECT      N6     2 C36  C37
CONECT      N4     3 C29  H65  H66
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H39    1 C2
CONECT      H40    1 C2
CONECT      H41    1 N1
CONECT      H42    1 C5
CONECT      H43    1 C6
CONECT      H44    1 C6
CONECT      H45    1 C6
CONECT      H46    1 C7
CONECT      H47    1 C7
CONECT      H48    1 C7
CONECT      H49    1 C8
CONECT      H50    1 C8
CONECT      H51    1 O2
xxCONECT      H52    1 O6
xxCONECT      H53    1 O9
CONECT      H54    1 C9
CONECT      H55    1 C9
CONECT      H56    1 C22
CONECT      H57    1 C26
CONECT      H58    1 C27
CONECT      H59    1 C28
xxCONECT      H60    1 O13
xxCONECT      H61    1 O14
CONECT      H62    1 O15
CONECT      H63    1 C30
CONECT      H64    1 C37
CONECT      H65    1 N4
CONECT      H66    1 N4
END   
HET    5TW            138
HETNAM     5TW 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
FORMUL      5TW    C43 H66 N7 O18 P3 S1

RESIDUE   5TX     23
CONECT      C01    4 C02  N12  O13  H1
CONECT      C02    4 C01  C03  H2   H3
CONECT      C03    4 C02  C04  P05  C09
CONECT      C04    3 C03  O10  N12
CONECT      P05    4 C03  O06  O07  O08
CONECT      O06    2 P05  H4
CONECT      O07    1 P05
CONECT      O08    2 P05  H5
CONECT      C09    4 C03  H6   H7   H8
CONECT      O10    1 C04
CONECT      N12    3 C01  C04  O11
CONECT      O13    2 C01  H9
CONECT      O11    2 N12  H10
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C02
xxCONECT      H4     1 O06
xxCONECT      H5     1 O08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 O13
CONECT      H10    1 O11
END   
HET    5TX             23
HETNAM     5TX ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)ph
HETNAM   2 5TX osphonic acid
FORMUL      5TX    C5 H10 N1 O6 P1

RESIDUE   5TY     27
CONECT      C5     3 C8   C1   N4
CONECT      C8     3 C5   C9   H1
CONECT      C10    3 C1   N7   H2
CONECT      C13    4 N6   H3   H4   H5
CONECT      C15    4 N11  H6   H7   H8
CONECT      C1     3 C5   C10  C2
CONECT      C2     3 C1   N6   O12
CONECT      C3     3 N4   N7   N11
CONECT      N4     2 C5   C3
CONECT      N6     3 C13  C2   C9
CONECT      N7     2 C10  C3
CONECT      C9     3 C8   N6   H9
CONECT      N11    3 C15  C3   C14
CONECT      O12    1 C2
CONECT      C14    4 N11  H10  H11  H12
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
END   
HET    5TY             27
HETNAM     5TY 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one
FORMUL      5TY    C10 H12 N4 O1

RESIDUE   5TZ     22
CONECT      C1     3 C3   N1   C2
CONECT      N2     2 C3   C4
CONECT      C3     3 C1   N2   C7
CONECT      C4     3 N2   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   O1   O
CONECT      O1     1 C8
CONECT      O      2 C8   H3
CONECT      C7     3 C3   C6   H4
CONECT      N1     2 C1   C
CONECT      C2     3 C1   S    H5
CONECT      S      2 C2   C
CONECT      C      3 N1   S    N
CONECT      N      3 C    H6   H7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 O
CONECT      H4     1 C7
CONECT      H5     1 C2
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    5TZ             22
HETNAM     5TZ 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
FORMUL      5TZ    C9 H7 N3 O2 S1

RESIDUE   5U0     56
CONECT      CAB    4 CAA  H1   H2   H3
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAD    4 CAA  H4   H5   H6
CONECT      CAC    3 CAA  CAE  H7
CONECT      CAE    4 CAC  CAF  H8   H9
CONECT      CAF    4 CAE  CAG  H10  H11
CONECT      CAG    3 CAF  CAI  CAH
CONECT      CAI    4 CAG  H12  H13  H14
CONECT      CAH    3 CAG  CAJ  H15
CONECT      CAJ    4 CAH  CAK  H16  H17
CONECT      CAK    4 CAJ  CAL  H18  H19
CONECT      CAL    3 CAK  CAN  CAM
CONECT      CAN    4 CAL  H20  H21  H22
CONECT      CAM    3 CAL  CAO  H23
CONECT      CAO    4 CAM  SAP  H24  H25
CONECT      SAP    2 CAO  CB
CONECT      CB     4 SAP  CA   H26  H27
CONECT      CA     4 CB   N    C    H28
CONECT      N      3 CA   H29  H30
CONECT      C      3 CA   O    OAV
CONECT      O      1 C
CONECT      OAV    2 C    CAW
CONECT      CAW    4 OAV  H32  H33  H34
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAC
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAM
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CB
CONECT      H27    1 CB
CONECT      H28    1 CA
CONECT      H29    1 N
CONECT      H30    1 N
CONECT      H32    1 CAW
CONECT      H33    1 CAW
CONECT      H34    1 CAW
END   
HET    5U0             56
HETNAM     5U0 s-farnesyl-l-cysteine methyl ester
FORMUL      5U0    C19 H33 N1 O2 S1

RESIDUE   5U1     29
CONECT      N3     3 C4  H31N H32N
CONECT      C4     3 N3   N2   N1
CONECT      N2     2 C4   N
CONECT      N      3 N2   C2   C3
CONECT      C2     3 N    C1   H2
CONECT      N1     3 C4   C3   H1
CONECT      C3     3 N    N1   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C1   O
CONECT      C1     3 C2   C5   C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      O      2 C5   C6
CONECT      C6     4 O    C8   C7   H6
CONECT      C8     4 C6  H81C H82C H83C
CONECT      C7     4 C6  H71C H72C H73C
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
END   
HET    5U1             29
HETNAM     5U1 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[
HETNAM   2 5U1 1,5-a]pyrimidin-8-ium
FORMUL      5U1    C9 H14 N5 O1 1+

RESIDUE   5U2     49
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C1   N5   O7
CONECT      C8     4 N5   H2   H3   H4
CONECT      C10    3 C14  C18  O19
CONECT      N12    3 C24  C11  C23
CONECT      C13    4 C24  C23  O25  H6
CONECT      C15    3 C3   C14  C16
CONECT      C17    3 C16  C18  O21
CONECT      C20    4 O19  H7   H8   H9
CONECT      C22    4 O21  H10  H11  H12
CONECT      C24    4 N12  C13  H13  H14
CONECT      C1     3 C6   C2   C9
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C4   C15  C2
CONECT      N5     3 C4   C6   C8
CONECT      O7     1 C6
CONECT      C9     4 C1   H16  H17  H18
CONECT      C11    4 N12  C18  H19  H20
CONECT      C14    3 C10  C15  H21
CONECT      C16    3 C15  C17  H22
CONECT      C18    3 C10  C17  C11
CONECT      O19    2 C10  C20
CONECT      O21    2 C17  C22
CONECT      C23    4 N12  C13  H23  H24
CONECT      O25    2 C13  H25
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C2
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 O25
END   
HET    5U2             49
HETNAM     5U2 5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phe
HETNAM   2 5U2 nyl]-1,3-dimethyl-pyridin-2-one
FORMUL      5U2    C19 H24 N2 O4

RESIDUE   5U3     52
CONECT      C4     4 C6   C2   N7   H1
CONECT      C6     4 C4   H2   H3   H4
CONECT      C8     3 N7   C9   H5
CONECT      C10    3 C9   C11  N15
CONECT      C17    4 C16  H6   H7   H8
CONECT      C20    3 C26  C9   N21
CONECT      C24    3 C26  N23  N25
CONECT      C26    3 C20  C24  C27
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     4 C4   C1   C3   H12
CONECT      C3     4 C2   H13  H14  H15
CONECT      N7     3 C4   C8   C27
CONECT      C9     3 C8   C10  C20
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  N13  C16
CONECT      N13    3 C12  C14  N15
CONECT      C14    4 N13  H17  H18  H19
CONECT      N15    2 C10  N13
CONECT      C16    4 C17  C12  C18  O19
CONECT      C18    4 C16  H20  H21  H22
CONECT      O19    2 C16  H23
CONECT      N21    3 C20  N23  H24
CONECT      N23    2 C24  N21
CONECT      N25    3 C24  H25  H26
CONECT      C27    3 C26  N7   O28
CONECT      O28    1 C27
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 O19
CONECT      H24    1 N21
CONECT      H25    1 N25
CONECT      H26    1 N25
END   
HET    5U3             52
HETNAM     5U3 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(
HETNAM   2 5U3 2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-
HETNAM   3 5U3 c]pyridin-4-one
FORMUL      5U3    C18 H26 N6 O2

RESIDUE   5U4     40
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   N8
CONECT      C10    3 C17  C9   C11
CONECT      C13    3 C12  N14  H4
CONECT      C15    4 N14  H5   H6   H7
CONECT      C17    3 C10  N18  C23
CONECT      C21    3 N20  N22  C23
CONECT      C24    3 N8   C23  O25
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H11
CONECT      N8     3 C7   C24  C9
CONECT      C9     3 C10  N8   H12
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C13  C11  H13
CONECT      N14    3 C13  C15  N16
CONECT      N16    2 C11  N14
CONECT      N18    3 C17  N20  H14
CONECT      N20    2 C21  N18
CONECT      N22    3 C21  H15  H16
CONECT      C23    3 C17  C21  C24
CONECT      O25    1 C24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 N18
CONECT      H15    1 N22
CONECT      H16    1 N22
END   
HET    5U4             40
HETNAM     5U4 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~
HETNAM   2 5U4 {H}-pyrazolo[4,3-c]pyridin-4-one
FORMUL      5U4    C17 H16 N6 O1

RESIDUE   5U5     63
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 N7   O10  C9
CONECT      N12    3 C11  C19  H30
CONECT      C13    3 C11  C18  C14
CONECT      C15    3 C16  C14  H2
CONECT      C17    3 C18  C16  H3
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  C30
CONECT      C24    3 C19  C23  H6
CONECT      C26    2 C27  C25
CONECT      O28    1 C27
CONECT      C27    3 C26  O28  N29
CONECT      N29    3 C27  C35  H7
CONECT      C35    4 N29  C34  H8   H9
CONECT      C34    4 C35  H10  H11  H12
CONECT      C25    2 C26  C2
CONECT      C2     3 C25  C3   C1
CONECT      C3     3 C6   C2   H13
CONECT      N7     3 C6   C8   H14
CONECT      O10    1 C8
CONECT      C9     3 C5   C8   C11
CONECT      C1     3 C4   C2   H16
CONECT      C11    3 N12  C13  C9
CONECT      C18    3 C13  C17  H17
CONECT      C16    3 C15  C17  H18
CONECT      C14    3 C13  C15  H19
CONECT      C19    3 N12  C20  C24
CONECT      C23    3 C22  C24  H20
CONECT      C30    4 C22  N31  H21  H22
CONECT      N31    3 C30  C33  C32
CONECT      C33    4 N31  H24  H25  H26
CONECT      C32    4 N31  H27  H28  H29
CONECT      H1     1 C4
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 N29
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H10    1 C34
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C3
CONECT      H14    1 N7
CONECT      H16    1 C1
CONECT      H17    1 C18
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C23
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 N12
END   
HET    5U5             63
HETNAM     5U5 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-
HETNAM   2 5U5 phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~
HETNAM   3 5U5 {N}-ethyl-prop-2-ynamide
FORMUL      5U5    C29 H28 N4 O2

RESIDUE   5U6     49
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C6   H1
CONECT      C5     3 C6   C10  C1
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   N8   O11
CONECT      C10    3 C5   C18  C9
CONECT      C13    3 C17  C21  H2
CONECT      C17    3 C13  C18  O25
CONECT      C20    3 C21  C19  O22
CONECT      C21    3 C13  C20  C14
CONECT      C24    4 N15  H3   H4   H5
CONECT      C26    4 O25  H6   H7   H8
CONECT      C18    3 C10  C17  C19
CONECT      C1     3 C5   C2   H9
CONECT      N8     3 C7   C9   C12
CONECT      C2     3 N3   C1   H10
CONECT      C16    4 N15  H11  H12  H13
CONECT      O25    2 C17  C26
CONECT      C9     3 C10  N8   H14
CONECT      C12    4 N8   H15  H16  H17
CONECT      C19    3 C20  C18  H18
CONECT      C14    4 C21  N15  H19  H20
CONECT      O22    2 C20  C23
CONECT      N15    3 C24  C16  C14
CONECT      O11    1 C7
CONECT      C23    4 O22  H22  H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C19
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    5U6             49
HETNAM     5U6 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-me
HETNAM   2 5U6 thyl-2,7-naphthyridin-1-one
FORMUL      5U6    C20 H23 N3 O3

RESIDUE   5U7     61
CONECT      C1     3 C2   C5   C02
CONECT      C2     3 C1   C10  H17
CONECT      C3     3 C6   C9   H12
CONECT      C4     3 C7   C9   H13
CONECT      C5     3 C1   C01  H18
CONECT      C6     3 C3   C12  H11
CONECT      C7     3 C4   C11  C12
CONECT      C8     3 C10  C01  H19
CONECT      C9     3 C3   C4   C10
CONECT      C10    3 C2   C8   C9
CONECT      C11    4 C7   H16  H15  H14
CONECT      C12    3 C6   C7   O27
CONECT      C13    3 O21  C01  N
CONECT      C14    4 C15  C16  O23  H2
CONECT      C15    4 C14  C17  O24  H1
CONECT      C16    4 C14  C18  O25  H3
CONECT      C17    4 C15  C20  O22  H
CONECT      C18    4 C16  O22  O27  H4
CONECT      C19    4 N    H22  H20  H21
CONECT      C20    4 C17  O26  H26  H27
CONECT      O21    1 C13
CONECT      O22    2 C17  C18
CONECT      O23    2 C14  H8
CONECT      O24    2 C15  H9
CONECT      O25    2 C16  H7
CONECT      O26    2 C20  H10
CONECT      O27    2 C12  C18
CONECT      O3     1 C02
CONECT      C02    3 C1   O3   N1
CONECT      N1     3 C02  C21  H6
CONECT      C21    4 N1   H23  H24  H25
CONECT      C01    3 C5   C8   C13
CONECT      N      3 C13  C19  H5
CONECT      H17    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H18    1 C5
CONECT      H11    1 C6
CONECT      H19    1 C8
CONECT      H16    1 C11
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H2     1 C14
CONECT      H1     1 C15
CONECT      H3     1 C16
CONECT      H      1 C17
CONECT      H4     1 C18
CONECT      H22    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H8     1 O23
CONECT      H9     1 O24
CONECT      H7     1 O25
CONECT      H10    1 O26
CONECT      H6     1 N1
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H5     1 N
END   
HET    5U7             61
HETNAM     5U7 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)
HETNAM   2 5U7 -3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N
HETNAM   3 5U7 }1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
FORMUL      5U7    C23 H28 N2 O8

RESIDUE   5U8     47
CONECT      C8     4 C9   N    H1   H2
CONECT      N4     3 C15  C16  H3
CONECT      C2     3 C3   C1   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C5   C7   H6
CONECT      C1     4 C2   N    H7   H8
CONECT      C7     3 C2   C6   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      N1     3 C11  N2   C13
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 N1   C10  H12
CONECT      N2     2 N1   C12
CONECT      C12    3 C10  N2   H13
CONECT      C13    3 N1   C14  N5
CONECT      C15    3 N4   N3   H14
CONECT      C14    3 C13  N3   C17
CONECT      C16    3 N4   C17  O
CONECT      N3     2 C15  C14
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  C19  H15
CONECT      O      1 C16
CONECT      C19    3 C18  N5   H16
CONECT      N5     2 C13  C19
CONECT      N      3 C8   C1   C
CONECT      C      4 N    H18  H19  H20
CONECT      F      1 C5
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 N4
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    5U8             47
HETNAM     5U8 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyra
HETNAM   2 5U8 zol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      5U8    C20 H19 F1 N6 O1

RESIDUE   5U9     27
CONECT      C10    3 N09  O11  C12
CONECT      C13    4 C12  N14  H1   H2
CONECT      C15    4 C12  N14  H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  N08
CONECT      C05    3 C04  S06  H8
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  N08  N09
CONECT      N08    2 C04  C07
CONECT      N09    3 C10  C07  H9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  C15  H10
CONECT      N14    4 C13  C15  H11  H12
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C05
CONECT      H9     1 N09
CONECT      H10    1 C12
CONECT      H11    1 N14
CONECT      H12    1 N14
END   
HET    5U9             27
HETNAM     5U9 ~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carb
HETNAM   2 5U9 oxamide
FORMUL      5U9    C9 H12 N3 O2 S1 1+

RESIDUE   5UA     34
CONECT      OP1    2 C6'  HP1
CONECT      O5'    2 C5'  C6'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      O3'    2 C3' HO3'
CONECT      C6'    3 OP1  O5'  OP3
CONECT      OP3    1 C6'
CONECT      HP1    1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
CONECT     HO3'    1 O3'
END   
HET    5UA             34
HETNAM     5UA 5'-O-CARBOXY-2'-DEOXYADENOSINE
FORMUL      5UA    C11 H13 N5 O5

RESIDUE   5UB     22
CONECT      O      1 C
CONECT      C      3 O    C3   N
CONECT      C3     3 C    C4   C2
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   N2   H2
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C2   C7
CONECT      C2     3 C3   C6   N1
CONECT      N1     2 C2   C1
CONECT      C1     3 N1   N    H3
CONECT      N      3 C    C1   H4
CONECT      C7     3 C6   N3   C8
CONECT      N3     2 C7   C9
CONECT      C9     3 N3   S    H5
CONECT      S      2 C9   C8
CONECT      C8     3 C7   S    H6
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 C9
CONECT      H6     1 C8
END   
HET    5UB             22
HETNAM     5UB 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      5UB    C10 H6 N4 O1 S1

RESIDUE   5UC     12
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      N1     3 C2   C6   H4
CONECT      C6     3 N1   C5   H2
CONECT      C5     3 C4   C6   CL5
CONECT      CL5    1 C5
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H4     1 N1
END   
HET    5UC             12
HETNAM     5UC 5-chloropyrimidine-2,4(1H,3H)-dione
FORMUL      5UC    C4 H3 Cl1 N2 O2

RESIDUE   5UD     29
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    5UD             29
HETNAM     5UD 5-FLUOROURIDINE
FORMUL      5UD    C9 H11 F1 N2 O6

RESIDUE   5UE     26
CONECT      C13    4 C11  H1   H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  N14  H7
CONECT      C03    3 C02  O04  N05
CONECT      O04    1 C03
CONECT      N05    3 C03  C06  H8
CONECT      C06    3 N05  N07  S10
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C08  S10  H9
CONECT      S10    2 C06  C09
CONECT      C11    3 C13  C08  O12
CONECT      O12    1 C11
CONECT      N14    4 C02  H10  H11  H12
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 N05
CONECT      H9     1 C09
CONECT      H10    1 N14
CONECT      H11    1 N14
CONECT      H12    1 N14
END   
HET    5UE             26
HETNAM     5UE [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxida
HETNAM   2 5UE nylidene-propan-2-yl]azanium
FORMUL      5UE    C8 H12 N3 O2 S1 1+

RESIDUE   5UF     33
CONECT      C1     3 C2   O13  O12
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   O14  H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      O14    2 C3   H10
CONECT      O13    2 C1   H11
CONECT      O12    1 C1
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   H18  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O14
CONECT      H11    1 O13
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C10
END   
HET    5UF             33
HETSYN     5UF Myrmicacin; 3-hydroxydecanoic acid
HETNAM     5UF (3~{S})-3-oxidanyldecanoic acid
FORMUL      5UF    C10 H20 O3

RESIDUE   5UG     50
CONECT      O5P    1 C5P
CONECT      C5P    3 O5P  N4P  C6P
CONECT      N4P    3 C5P  C3P  H1
CONECT      C3P    4 N4P  C2P  H2   H3
CONECT      C2P    4 C3P  S1P  H4   H5
CONECT      S1P    2 C2P  H6
CONECT      C6P    4 C5P  C7P  H7   H8
CONECT      C7P    4 C6P  N8P  H9   H10
CONECT      N8P    3 C7P  C9P  H11
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H12
CONECT      OAP    2 CAP  H13
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP  H14  H15  H16
CONECT      CEP    4 CBP  H17  H18  H19
CONECT      CCP    4 CBP  O6A  H20  H21
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H22
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    2 P1A  H23
CONECT      O2A    2 P1A  H24
CONECT      O5B    1 P1A
CONECT      H1     1 N4P
CONECT      H2     1 C3P
CONECT      H3     1 C3P
CONECT      H4     1 C2P
CONECT      H5     1 C2P
CONECT      H6     1 S1P
CONECT      H7     1 C6P
CONECT      H8     1 C6P
CONECT      H9     1 C7P
CONECT      H10    1 C7P
CONECT      H11    1 N8P
CONECT      H12    1 CAP
CONECT      H13    1 OAP
CONECT      H14    1 CDP
CONECT      H15    1 CDP
CONECT      H16    1 CDP
CONECT      H17    1 CEP
CONECT      H18    1 CEP
CONECT      H19    1 CEP
CONECT      H20    1 CCP
CONECT      H21    1 CCP
xxCONECT      H22    1 O5A
xxCONECT      H23    1 O1A
xxCONECT      H24    1 O2A
END   
HET    5UG             50
HETNAM     5UG [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-
HETNAM   2 5UG oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]buty
HETNAM   3 5UG l] phosphono hydrogen phosphate
FORMUL      5UG    C11 H24 N2 O10 P2 S1

RESIDUE   5UH     32
CONECT      C1     3 C2   C8   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      O1     1 C6
CONECT      O2     2 C6   H3
CONECT      C11    3 C12  C10  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C9   H7
CONECT      C6     3 O1   O2   C5
CONECT      C5     4 C6   C4   H8   H9
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   H10
CONECT      C8     3 C1   C7   C9
CONECT      O      2 C1   C
CONECT      C      4 O    H11  H12  H13
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 O2
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C10
END   
HET    5UH             32
HETNAM     5UH 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
FORMUL      5UH    C15 H14 O3

RESIDUE   5UI     44
CONECT      C1     4 C2   H31  H29  H30
CONECT      C2     4 C1   C3   O4   H32
CONECT      C3     4 C2   H33  H34  H35
CONECT      C5     3 C6   C10  O4
CONECT      C6     3 C5   C7   H36
CONECT      C7     3 C6   C8   H37
CONECT      C8     3 C7   C9   H38
CONECT      C10    3 C5   C9   H39
CONECT      C11    3 C12  C9   N16
CONECT      C12    3 C11  C13  H40
CONECT      C13    3 C12  C14  H41
CONECT      C14    3 C13  C15  H42
CONECT      C15    3 C14  N16  N17
CONECT      N18    2 C19  N17
CONECT      C19    3 N18  C20  H43
CONECT      C21    3 C20  O22  O23
CONECT      C24    3 C25  N17  C20
CONECT      C25    4 C24  F26  F27  F28
CONECT      O4     2 C2   C5
CONECT      C9     3 C8   C10  C11
CONECT      N16    2 C11  C15
CONECT      N17    3 C15  N18  C24
CONECT      C20    3 C19  C21  C24
CONECT      O22    2 C21  H1
CONECT      O23    1 C21
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      H31    1 C1
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H38    1 C8
CONECT      H39    1 C10
CONECT      H40    1 C12
CONECT      H41    1 C13
CONECT      H42    1 C14
CONECT      H43    1 C19
CONECT      H1     1 O22
END   
HET    5UI             44
HETNAM     5UI 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoro
HETNAM   2 5UI methyl)pyrazole-4-carboxylic acid
FORMUL      5UI    C19 H16 F3 N3 O3

RESIDUE   5UJ     54
CONECT      C4     3 C5   C3   CL1
CONECT      C5     3 C4   C    H1
CONECT      C6     4 C2   C7   C22  H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C6   C3   C1
CONECT      C1     3 C2   C    H4
CONECT      C      3 C5   C1   CL
CONECT      O      1 C20
CONECT      C20    3 O    C17  N5
CONECT      C17    3 C20  C16  C18
CONECT      C16    3 C17  C15  H5
CONECT      C15    3 C16  N3   H6
CONECT      N3     2 C15  C14
CONECT      N5     3 C20  C19  H7
CONECT      C19    3 N5   N4   H8
CONECT      N4     2 C19  C18
CONECT      C18    3 C17  N4   C14
CONECT      C14    3 N3   C18  N1
CONECT      N1     3 C14  C12  N2
CONECT      C12    3 N1   C11  H9
CONECT      N2     2 N1   C13
CONECT      C13    3 N2   C11  H10
CONECT      C11    3 C12  C13  C10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C9     4 C10  N    H13  H14
CONECT      N      3 C9   C8   C21
CONECT      C8     4 N    C7   H16  H17
CONECT      C7     4 C6   C8   H18  H19
CONECT      C21    4 N    C22  H20  H21
CONECT      C22    4 C6   C21  H22  H23
CONECT      CL1    1 C4
CONECT      CL     1 C
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 N5
CONECT      H8     1 C19
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
END   
HET    5UJ             54
HETNAM     5UJ 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]eth
HETNAM   2 5UJ yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      5UJ    C23 H22 Cl2 N6 O1

RESIDUE   5UK     23
CONECT      OAC    2 CAJ  H1
CONECT      CAJ    3 OAC  OAE  CAL
CONECT      OAE    1 CAJ
CONECT      CAL    3 CAJ  NAA  CAN
CONECT      NAA    2 CAL  H2
CONECT      CAN    4 CAL  CAK  CAI  H3
CONECT      CAK    3 CAN  OAF  OAD
CONECT      OAF    1 CAK
CONECT      OAD    2 CAK  H4
CONECT      CAI    4 CAN  CAM  H5   H6
CONECT      CAM    3 CAI  CAH  OAG
CONECT      CAH    4 CAM  OAB  H7   H8
CONECT      OAB    2 CAH  H9
CONECT      OAG    1 CAM
CONECT      H1     1 OAC
CONECT      H2     1 NAA
CONECT      H3     1 CAN
CONECT      H4     1 OAD
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 OAB
END   
HET    5UK             23
HETNAM     5UK 2-IMINO,3-CARBOXY,5-OXO,6-HYDROXY HEXANOIC ACID 
FORMUL      5UK    C7 H9 N1 O6

RESIDUE   5UL     57
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      N3     2 C13  C14
CONECT      C4     4 C5   C3   H3   H4
CONECT      C7     4 N    C6   H5   H6
CONECT      C9     4 C10  C8   H7   H8
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  N1   H9
CONECT      C12    3 C10  N2   H10
CONECT      C13    3 N3   C17  N1
CONECT      C14    3 N3   C15  H11
CONECT      C16    3 C17  C19  C15
CONECT      C17    3 C13  C16  N4
CONECT      C18    3 N5   N4   H12
CONECT      C20    4 N    C21  H13  H14
CONECT      C23    3 C22  C    H15
CONECT      O      1 C19
CONECT      C19    3 C16  O    N5
CONECT      C15    3 C14  C16  H16
CONECT      N5     3 C18  C19  H17
CONECT      N4     2 C17  C18
CONECT      N1     3 C11  C13  N2
CONECT      N2     2 C12  N1
CONECT      C8     4 C9   N    H18  H19
CONECT      N      3 C7   C20  C8
CONECT      C6     4 C7   C5   H21  H22
CONECT      C21    4 C20  C5   H23  H24
CONECT      C5     4 C4   C6   C21  H25
CONECT      C3     3 C2   C4   C22
CONECT      C22    3 C23  C3   H26
CONECT      C      3 C1   C23  CL
CONECT      CL     1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 C15
CONECT      H17    1 N5
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C5
CONECT      H26    1 C22
END   
HET    5UL             57
HETNAM     5UL 8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl
HETNAM   2 5UL ]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      5UL    C24 H25 Cl1 N6 O1

RESIDUE   5UM     31
CONECT      C01    3 S01  C02  C06
CONECT      F01    1 C03
CONECT      N01    3 S01 HN01 HN0A
CONECT      O01    1 S01
CONECT      S01    4 C01  N01  O01  O02
CONECT      C02    3 C01  C03  H02
CONECT      O02    1 S01
CONECT      C03    3 F01  C02  C04
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C04  C08 HN07
CONECT      C08    3 N07  O08  C09
CONECT      O08    1 C08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  H13
CONECT      S14    2 C10  C13
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN07    1 N07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    5UM             31
HETNAM     5UM N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetami
HETNAM   2 5UM de
FORMUL      5UM    C12 H11 F1 N2 O3 S2

RESIDUE   5UN     31
CONECT      C01    3 S01  C02  C06
CONECT      N01    3 S01 HN01 HN0A
CONECT      O01    1 S01
CONECT      S01    4 C01  N01  O01  O02
CONECT      C02    3 C01  C03  H02
CONECT      O02    1 S01
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C04  C08 HN07
CONECT      C08    3 N07  O08  C09
CONECT      O08    1 C08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  H13
CONECT      S14    2 C10  C13
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN07    1 N07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    5UN             31
HETNAM     5UN N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
FORMUL      5UN    C12 H12 N2 O3 S2

RESIDUE   5UO     54
CONECT      C1     3 N1   N    H1
CONECT      N2     3 C3   C19  N3
CONECT      C3     3 N2   C2   N5
CONECT      C4     3 C5   N3   H2
CONECT      C5     3 C4   C6   C19
CONECT      C6     4 C5   C7   H3   H4
CONECT      C9     4 C10  C8   H5   H6
CONECT      C10    4 C9   C11  C17  H7
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C18    4 C17  N4   H10  H11
CONECT      C19    3 N2   C5   H12
CONECT      C20    3 C21  N5   H13
CONECT      C21    3 C20  C22  H14
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   C22
CONECT      C7     4 C6   N4   H15  H16
CONECT      C8     4 C9   N4   H17  H18
CONECT      C14    3 C13  C15  CL
CONECT      N3     2 N2   C4
CONECT      C15    3 C14  C16  H19
CONECT      CL     1 C14
CONECT      C16    3 C11  C15  H20
CONECT      C17    4 C10  C18  H21  H22
CONECT      N4     3 C18  C7   C8
CONECT      N5     2 C3   C20
CONECT      C22    3 C21  C2   C
CONECT      C      3 C22  O    N
CONECT      O      1 C
CONECT      N      3 C1   C    H24
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H24    1 N
END   
HET    5UO             54
HETNAM     5UO 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol
HETNAM   2 5UO -1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      5UO    C23 H23 Cl1 N6 O1

RESIDUE   5UP     23
CONECT      C1     3 C2   C5   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   N1
CONECT      C4     3 C5   N1   H2
CONECT      C5     3 C1   C4   H3
CONECT      C6     3 C3   C7   N3
CONECT      N1     2 C3   C4
CONECT      C7     3 C6   S    H4
CONECT      C8     3 N3   N2   S
CONECT      O      1 C
CONECT      C      3 C1   O    N
CONECT      N      3 C    H5   H6
CONECT      N3     2 C6   C8
CONECT      N2     3 C8   H7   H8
CONECT      S      2 C7   C8
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H7     1 N2
CONECT      H8     1 N2
END   
HET    5UP             23
HETNAM     5UP 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
FORMUL      5UP    C9 H8 N4 O1 S1

RESIDUE   5UR     41
CONECT      C4     3 CE1  CE2  C
CONECT      C8     3 C9   O    OH
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H1
CONECT      C11    3 C10  C12  H2
CONECT      C14    3 C9   C13  H3
CONECT      C15    4 C13  F1   F2   F3
CONECT      C17    3 C18  N    H4
CONECT      C18    3 C17  N2   H5
CONECT      CL1    1 CG
CONECT      CG     3 CL1  CD1  CD2
CONECT      CD1    3 CG   CE1  H6
CONECT      CE1    3 C4   CD1  H7
CONECT      CE2    3 C4   CD2  CL2
CONECT      CD2    3 CG   CE2  H8
CONECT      CL2    1 CE2
CONECT      C      4 C4   O    CA   H9
CONECT      O      2 C8   C
CONECT      OH     1 C8
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C14  C15  C12
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      CA     4 C    N    H11  H12
CONECT      N      3 C17  CA   C19
CONECT      N2     2 C18  C19
CONECT      C19    3 N    N2   H13
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 CD1
CONECT      H7     1 CE1
CONECT      H8     1 CD2
CONECT      H9     1 C
CONECT      H10    1 C12
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 C19
END   
HET    5UR             41
HETNAM     5UR (1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3
HETNAM   2 5UR -(trifluoromethyl)benzoate
FORMUL      5UR    C19 H13 Cl2 F3 N2 O2

RESIDUE   5US     54
CONECT      C10    4 C09  C11  O19 H101
CONECT      C13    4 C15  C12  O14 H131
CONECT      C15    4 C13  O16 H151 H152
CONECT      C20    3 C21  C04  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C26  C23  C25
CONECT      C26    3 C24  O27  N28
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C20  C03  C05
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 C10  O08  O14 H091
CONECT      C11    4 C10  C12  O18 H111
CONECT      C12    4 C13  C11  O17 H121
CONECT      O14    2 C13  C09
CONECT      O16    2 C15 H161
CONECT      O17    2 C12 H171
CONECT      O18    2 C11 H181
CONECT      O19    2 C10 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C20  C24 H251
CONECT      O27    1 C26
CONECT      N28    3 C26  C29 H281
CONECT      C29    4 N28 H291 H293 H292
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H161    1 O16
CONECT     H171    1 O17
CONECT     H181    1 O18
CONECT     H191    1 O19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H281    1 N28
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT     H292    1 C29
END   
HET    5US             54
HETNAM     5US 3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)
HETNAM   2 5US -3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N
HETNAM   3 5US }-methyl-benzamide
FORMUL      5US    C21 H25 N1 O7

RESIDUE   5UT     59
CONECT      C1     4 C2   C20  C21  C
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   O
CONECT      C6     3 C5   N    C19
CONECT      C10    4 N2   C9   H2   H3
CONECT      C11    4 N2   C16  C12  H4
CONECT      C14    3 C13  C15  H5
CONECT      C18    4 N1   C17  H7   H8
CONECT      C20    4 C1   C21  H9   H10
CONECT      O2     1 C8
CONECT      C8     3 O2   C7   N1
CONECT      C7     4 C8   N    H11  H12
CONECT      N      3 C6   C7   H13
CONECT      O      2 C5   H14
CONECT      CL     1 C3
CONECT      C19    3 C2   C6   H15
CONECT      C21    4 C1   C20  H16  H17
CONECT      C      4 C1   H18  H19  H20
CONECT      N1     3 C18  C8   C9
CONECT      C17    4 C18  N2   H21  H22
CONECT      N2     3 C10  C11  C17
CONECT      C9     4 C10  N1   H24  H25
CONECT      C16    4 C11  N3   H26  H27
CONECT      N3     3 C16  C12  C13
CONECT      C12    4 C11  N3   H28  H29
CONECT      C13    3 C14  N3   O1
CONECT      O1     1 C13
CONECT      C15    3 C14  H30  H31
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 N
CONECT      H14    1 O
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C15
CONECT      H31    1 C15
END   
HET    5UT             59
HETNAM     5UT 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxid
HETNAM   2 5UT anyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl
HETNAM   3 5UT ]prop-2-en-1-one
FORMUL      5UT    C22 H29 Cl1 N4 O3

RESIDUE   5UU     39
CONECT      C10    3 C17  N07  C18
CONECT      C13    3 C20  F15  C19
CONECT      C17    3 C10  C19  H1
CONECT      C20    3 C13  C18  H2
CONECT      C21    4 C06  C23  H3   H4
CONECT      C22    4 C16  C23  H5   H6
CONECT      C01    3 C02  C05  N07
CONECT      C02    3 C01  C04  C09
CONECT      N03    2 C04  C06
CONECT      C04    3 C02  N03  C08
CONECT      C05    3 C01  C06  C16
CONECT      C06    3 C21  N03  C05
CONECT      N07    3 C10  C01  H7
CONECT      C08    3 C04  C11  H8
CONECT      C09    3 C02  C12  H9
CONECT      C11    3 C08  C12 CL14
CONECT      C12    3 C09  C11  H10
CONECT     CL14    1 C11
CONECT      F15    1 C13
CONECT      C16    4 C22  C05  H11  H12
CONECT      C18    3 C10  C20  H13
CONECT      C19    3 C13  C17  H14
CONECT      C23    4 C21  C22  H15  H16
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 N07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C23
END   
HET    5UU             39
HETNAM     5UU 6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacr
HETNAM   2 5UU idin-9-amine
FORMUL      5UU    C19 H16 Cl1 F1 N2

RESIDUE   5UV     39
CONECT      C10    3 C17  N07  C09
CONECT      C13    3 C06  C19  H1
CONECT      C15    3 C11  C19 CL20
CONECT      C17    3 C10  C14  H2
CONECT      C21    4 C03  C23  H3   H4
CONECT      C22    4 C24  C05  H5   H6
CONECT      C24    4 C22  C23  H7   H8
CONECT      C01    3 C02  C03  N07
CONECT      C02    3 C01  C06  C11
CONECT      C03    3 C21  C01  C05
CONECT      N04    2 C05  C06
CONECT      C05    3 C22  C03  N04
CONECT      C06    3 C13  C02  N04
CONECT      N07    3 C10  C01  H9
CONECT      C08    3 C09  C12 CL16
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C15  C02  H11
CONECT      C12    3 C08  C14  F18
CONECT      C14    3 C17  C12  H12
CONECT     CL16    1 C08
CONECT      F18    1 C12
CONECT      C19    3 C13  C15  H13
CONECT     CL20    1 C15
CONECT      C23    4 C21  C24  H14  H15
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 N07
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C23
CONECT      H15    1 C23
END   
HET    5UV             39
HETNAM     5UV 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3
HETNAM   2 5UV ,4-tetrahydroacridin-9-amine
FORMUL      5UV    C19 H15 Cl2 F1 N2

RESIDUE   5UW     48
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C15    4 C14  N16  H3   H4
CONECT      C17    4 C22  N16  C18  H5
CONECT      C21    4 C22  N20  H6   H7
CONECT      C22    4 C17  C21  H8   H9
CONECT      C01    4 C02  C08  C14  H10
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C02  C06  H15
CONECT      C08    3 C13  C01  C09
CONECT      C09    3 C10  C08  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  C11  H18
CONECT      C14    4 C15  C01  H19  H20
CONECT      N16    3 C15  C17  H21
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  N20  H25  H26
CONECT      N20    3 C21  C19  H27
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C09
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 N20
END   
HET    5UW             48
HETNAM     5UW ~{N}-(3,3-diphenylpropyl)piperidin-4-amine
FORMUL      5UW    C20 H26 N2

RESIDUE   5UX     39
CONECT      C10    3 C15  C09  C11
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    4 C10  C14  H3   H4
CONECT      C17    3 N16  C18  C23
CONECT      C21    3 C22  C19  H5
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C02  C07  H7
CONECT     CL01    1 C02
CONECT      C02    3 C24 CL01  C03
CONECT      C03    3 C02  F04  C05
CONECT      F04    1 C03
CONECT      C05    3 C03  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C24  C06  N08
CONECT      N08    3 C07  C09  H10
CONECT      C09    3 C10  N08  C23
CONECT      C11    3 C10  C12  N16
CONECT      C12    4 C13  C11  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      N16    2 C17  C11
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C21  C18 CL20
CONECT     CL20    1 C19
CONECT      C23    3 C17  C22  C09
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 N08
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
END   
HET    5UX             39
HETNAM     5UX 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3
HETNAM   2 5UX ,4-tetrahydroacridin-9-amine
FORMUL      5UX    C19 H15 Cl2 F1 N2

RESIDUE   5UY     46
CONECT      C1     3 C    N    H1
CONECT      O1     1 C15
CONECT      C2     3 C3   N    N3
CONECT      O2     2 C15  C16
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N1   C
CONECT      C5     4 C6   N1   H3   H4
CONECT      C6     4 C5   C9   O    H5
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   N2   H8   H9
CONECT      N1     3 C4   C5   H10
CONECT      C9     4 C6   N2   H11  H12
CONECT      C13    3 C10  N5   H13
CONECT      C10    3 C13  N3   N4
CONECT      C11    3 C12  N4   H14
CONECT      C12    3 C11  C14  N5
CONECT      C14    2 C12  N6
CONECT      C15    3 O1   O2   C
CONECT      C16    4 O2   H15  H16  H17
CONECT      N2     3 C8   C9   H18
CONECT      C      3 C1   C4   C15
CONECT      O      2 C6   C7
CONECT      N      2 C1   C2
CONECT      N3     3 C2   C10  H20
CONECT      N5     2 C13  C12
CONECT      N4     2 C10  C11
CONECT      N6     1 C14
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N1
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C11
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 N2
CONECT      H20    1 N3
END   
HET    5UY             46
HETNAM     5UY methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morph
HETNAM   2 5UY olin-2-yl]methylamino]pyridine-3-carboxylate
FORMUL      5UY    C17 H19 N7 O3

RESIDUE   5UZ     65
CONECT      C1     4 C2   H39  H37  H38
CONECT      C2     4 C1   C3   H41  H40
CONECT      C3     4 C2   C4   H43  H42
CONECT      C6     4 C7   C4   H44  H45
CONECT      C7     4 C6   C8   H46  H47
CONECT      C8     4 C7   C9   H48  H49
CONECT      C11    3 C13  N10  O12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H52
CONECT      C15    3 C14  C16  H53
CONECT      C16    3 C15  C17  H54
CONECT      C21    3 C22  C20  H55
CONECT      C22    3 C21  C23  H56
CONECT      C23    3 C22  C24  H57
CONECT      C24    3 C23  C25  N26
CONECT      C25    3 C24  C20  H58
CONECT      C28    3 N27  C29  H59
CONECT      C35    4 C36  C34  H62  H61
CONECT      C36    4 C35  C34  H64  H63
CONECT      C4     4 C3   C6   N10  H5
CONECT      C9     4 C8   N10  H50  H51
CONECT      N10    3 C11  C4   C9
CONECT      O12    1 C11
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C13  C17  F19
CONECT      F19    1 C18
CONECT      C20    3 C21  C25  C17
CONECT      N26    3 C24  N27  C33
CONECT      N27    2 C28  N26
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H1
CONECT      O32    1 C30
CONECT      C33    3 N26  C29  C34
CONECT      C34    4 C35  C36  C33  H60
CONECT      H39    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H41    1 C2
CONECT      H40    1 C2
CONECT      H43    1 C3
CONECT      H42    1 C3
CONECT      H44    1 C6
CONECT      H45    1 C6
CONECT      H46    1 C7
CONECT      H47    1 C7
CONECT      H48    1 C8
CONECT      H49    1 C8
CONECT      H52    1 C14
CONECT      H53    1 C15
CONECT      H54    1 C16
CONECT      H55    1 C21
CONECT      H56    1 C22
CONECT      H57    1 C23
CONECT      H58    1 C25
CONECT      H59    1 C28
CONECT      H62    1 C35
CONECT      H61    1 C35
CONECT      H64    1 C36
CONECT      H63    1 C36
CONECT      H5     1 C4
CONECT      H50    1 C9
CONECT      H51    1 C9
CONECT      H1     1 O31
CONECT      H60    1 C34
END   
HET    5UZ             65
HETNAM     5UZ 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpipe
HETNAM   2 5UZ ridin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic
HETNAM   3 5UZ  acid
FORMUL      5UZ    C28 H30 F1 N3 O3

RESIDUE   5V0     29
CONECT      N1     3 C7   C    H1
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   N    H4
CONECT      C6     3 O1   O    C3
CONECT      C7     4 N1   C8   H5   H6
CONECT      C8     3 C7   O2   C9
CONECT      C10    3 C11  C9   H7
CONECT      O1     2 C6   H8
CONECT      O      1 C6
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H9
CONECT      N      2 C5   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 N1   C1   H10  H11
CONECT      O2     2 C8   C11
CONECT      C11    3 C10  O2   H12
CONECT      C9     3 C8   C10  H13
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 O1
CONECT      H9     1 C2
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C11
CONECT      H13    1 C9
END   
HET    5V0             29
HETNAM     5V0 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic 
HETNAM   2 5V0 acid
FORMUL      5V0    C12 H12 N2 O3

RESIDUE   5V1     32
CONECT      N1     2 C4   C5
CONECT      C4     3 N1   C3   H1
CONECT      C5     3 N1   C6   C14
CONECT      C6     4 C5   N2   H2   H3
CONECT      C7     4 C8   N2   H4   H5
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C9   C11  H6
CONECT      C13    3 C8   C12  H7
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C4   C2   H8
CONECT      N2     3 C6   C7   H9
CONECT      C9     3 C8   C10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C5   C2   H14
CONECT      O2     2 C1   H15
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C3
CONECT      H9     1 N2
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 O2
END   
HET    5V1             32
HETNAM     5V1 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic ac
HETNAM   2 5V1 id
FORMUL      5V1    C14 H14 N2 O2

RESIDUE   5V2     52
CONECT      C01    4 N05 H011 H012 H013
CONECT      N05    3 C01  C06  C29
CONECT      C06    3 N05  C08  H06
CONECT      C08    3 C06  C09  C23
CONECT      C09    3 C08  C10  C17
CONECT      C10    3 C09  C12  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C17  C19
CONECT      C17    3 C09  C16  H17
CONECT      C19    4 C16  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      C23    3 C08  S24  C28
CONECT      S24    2 C23  C25
CONECT      C25    3 S24  C26  C31
CONECT      C26    3 C25  C28  H26
CONECT      C28    3 C23  C26  C29
CONECT      C29    3 N05  C28  O30
CONECT      O30    1 C29
CONECT      C31    3 C25  N32  N34
CONECT      N32    2 C31  H32
CONECT      N34    3 C31  C36  H34
CONECT      C36    4 N34  C38  C50  H36
CONECT      C38    4 C36  C41 H381 H382
CONECT      C41    4 C38  S44 H411 H412
CONECT      S44    4 C41  O45  O46  C47
CONECT      O45    1 S44
CONECT      O46    1 S44
CONECT      C47    4 S44  C50 H471 H472
CONECT      C50    4 C36  C47 H501 H502
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H06    1 C06
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H26    1 C26
CONECT      H32    1 N32
CONECT      H34    1 N34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    5V2             52
HETNAM     5V2 N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidany
HETNAM   2 5V2 lidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridi
HETNAM   3 5V2 ne-2-carboximidamide
FORMUL      5V2    C21 H20 F3 N3 O3 S2

RESIDUE   5V3     34
CONECT      C10    3 C09  C11  N15
CONECT      C13    3 C12  C14  H1
CONECT      C01    4 C02  N08  H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C02  C06  H8
CONECT      N08    3 C01  C09  H9
CONECT      C09    4 C10  N08  H11  H12
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C13  C11  C16
CONECT      C14    3 C13  N15  H13
CONECT      N15    2 C10  C14
CONECT      C16    3 C12  N17  O20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  H14
CONECT      N19    3 C11  C18  H15
CONECT      O20    1 C16
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 N08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 N19
END   
HET    5V3             34
HETNAM     5V3 8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyri
HETNAM   2 5V3 midin-4-one
FORMUL      5V3    C15 H14 N4 O1

RESIDUE   5V4     21
CONECT      O01    2 C01  H1
CONECT      O      2 C02  H2
CONECT      C01    4 O01  C02  C03  H3
CONECT      C02    4 O    C01  C04  H4
CONECT      C03    4 C01  C05  H5   H6
CONECT      C04    3 C02  C05  C06
CONECT      C05    3 C03  C04  C07
CONECT      C06    3 C04  C08  H7
CONECT      C07    3 C05  C    H8
CONECT      C08    3 C06  C    H9
CONECT      C      3 C07  C08  H10
CONECT      H1     1 O01
CONECT      H2     1 O
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C
END   
HET    5V4             21
HETNAM     5V4 (1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol
FORMUL      5V4    C9 H10 O2

RESIDUE   5V5     29
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      O1     2 C5   C6
CONECT      O2     2 C    H4
CONECT      C11    3 C10  S    H5
CONECT      C12    3 C2   C7   H6
CONECT      O      1 C
CONECT      C      3 C1   O2   O
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 O1   C4   C7
CONECT      C6     4 O1   H8   H9   H10
CONECT      C7     3 C12  C5   C8
CONECT      C8     3 C7   C9   S
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      S      2 C11  C8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 O2
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C10
END   
HET    5V5             29
HETNAM     5V5 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
FORMUL      5V5    C13 H12 O3 S1

RESIDUE   5V6     29
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      O1     1 C
CONECT      O2     2 C9   C10
CONECT      C11    3 C12  C9   H4
CONECT      C12    3 C2   C11  H5
CONECT      C      3 C1   O1   O
CONECT      O      2 C    H6
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 O2   C11  C4
CONECT      C10    4 O2   H7   H8   H9
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   S    H10
CONECT      S      2 C6   C7
CONECT      C7     3 S    C8   H11
CONECT      C8     3 C5   C7   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 O
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
END   
HET    5V6             29
HETNAM     5V6 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid
FORMUL      5V6    C13 H12 O3 S1

RESIDUE   5V7     24
CONECT      O      1 C9
CONECT      C9     3 O    C6   N4
CONECT      C6     3 C9   C5   C7
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   N2   H2
CONECT      N2     2 C4   C3
CONECT      N4     3 C9   C8   H3
CONECT      C8     3 N4   N3   H4
CONECT      N3     2 C8   C7
CONECT      C7     3 C6   N3   C3
CONECT      C3     3 N2   C7   C1
CONECT      C1     3 C3   N1   C2
CONECT      N1     2 C1   C
CONECT      C2     3 C1   S    H5
CONECT      S      2 C2   C
CONECT      C      3 N1   S    N
CONECT      N      3 C    H6   H7
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 N4
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    5V7             24
HETNAM     5V7 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimi
HETNAM   2 5V7 din-4-one
FORMUL      5V7    C10 H7 N5 O1 S1

RESIDUE   5V8     52
CONECT      C2     3 C3   O1   C21
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C20  O6
CONECT      C10    3 C11  C9   H3
CONECT      C11    3 C10  C13  O12
CONECT      C15    3 C16  C20  C7
CONECT      C16    3 C15  N17  O19
CONECT      C18    4 N17  H4   H5   H6
CONECT      C20    3 C5   C15  C21
CONECT      C24    4 C25  N23  H7   H8
CONECT      C25    4 C24  C26  H9   H10
CONECT      C26    4 C25  C27  H11  H12
CONECT      O1     2 C2   H13
CONECT      C7     3 C15  C8   O6
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C10  C8   H14
CONECT      C13    3 C11  C14  H15
CONECT      C14    3 C8   C13  H16
CONECT      C21    3 C2   C20  C22
CONECT      C22    4 C21  N23  H17  H18
CONECT      O6     2 C5   C7
CONECT      O12    2 C11  H19
CONECT      N17    3 C16  C18  H20
CONECT      O19    1 C16
CONECT      N23    3 C24  C22  C28
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 N23  C27  H24  H25
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 O1
CONECT      H14    1 C9
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 O12
CONECT      H20    1 N17
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
END   
HET    5V8             52
HETNAM     5V8 2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin
HETNAM   2 5V8 -1-ylmethyl)-1-benzofuran-3-carboxamide
FORMUL      5V8    C22 H24 N2 O4

RESIDUE   5VA     27
CONECT      C14    4 N13  H1   H2   H3
CONECT      N13    3 C14  C12  H4
CONECT      C12    4 N13  C2   H6   H7
CONECT      C2     3 C12  C3   C1
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H11
CONECT      C7     3 C6   C11  C8
CONECT      C11    3 C7   S10  H12
CONECT      S10    2 C11  C9
CONECT      C9     3 S10  C8   H13
CONECT      C8     3 C7   C9   H14
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 N13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C1
CONECT      H12    1 C11
CONECT      H13    1 C9
CONECT      H14    1 C8
END   
HET    5VA             27
HETNAM     5VA ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
FORMUL      5VA    C12 H13 N S

RESIDUE   5VB     31
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C14  S16  H2
CONECT      C17    3 C13  S16  H3
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N06
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  N06  H7
CONECT      N06    3 C02  C05  C07
CONECT      C07    4 N06  C08  H8   H9
CONECT      C08    3 C07  C09  C18
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C18
CONECT      C14    3 C13  C15  H12
CONECT      S16    2 C15  C17
CONECT      C18    3 C08  C12  H13
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C18
END   
HET    5VB             31
HETNAM     5VB 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one
FORMUL      5VB    C15 H13 N O S

RESIDUE   5VC     52
CONECT      C13    3 C14  N17  N12
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C11  H3
CONECT      C11    3 C16  C10  N12
CONECT      C21    3 N22  C20  H4
CONECT      C27    3 C26  C28  H5
CONECT      O23    2 C24  C4
CONECT      C24    3 O23  C25  C29
CONECT      C25    3 C24  C26  F30
CONECT      C26    3 C27  C25  CL3
CONECT      C18    3 N22  S19  N17
CONECT      N22    2 C21  C18
CONECT      S19    2 C18  C20
CONECT      C20    3 C21  S19  H6
CONECT      N17    3 C13  C18  H7
CONECT      C10    4 C11  C1   H8   H9
CONECT      C1     4 C10  C7   C2   C6
CONECT      C7     3 C1   O8   O9
CONECT      O8     2 C7   H10
CONECT      O9     1 C7
CONECT      C2     4 C1   C3   H11  H12
CONECT      C3     4 C2   C4   H13  H14
CONECT      C4     4 O23  C3   C5   H15
CONECT      F30    1 C25
CONECT      CL3    1 C26
CONECT      C28    3 C27  C29  H16
CONECT      C29    3 C24  C28  H17
CONECT      C5     4 C4   C6   H18  H19
CONECT      C6     4 C1   C5   H20  H21
CONECT      N12    2 C13  C11
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C21
CONECT      H5     1 C27
CONECT      H6     1 C20
CONECT      H7     1 N17
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 O8
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
END   
HET    5VC             52
HETSYN     5VC MK-5108
HETNAM     5VC 4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-
HETNAM   2 5VC 2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic 
HETNAM   3 5VC acid
FORMUL      5VC    C22 H21 Cl1 F1 N3 O3 S1

RESIDUE   5VD     48
CONECT      C1     3 C2   CD2  O18
CONECT      C2     3 C1   C3   H1
CONECT      O14    2 C11  H2
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C7   CD1  O2
CONECT      C4     3 C3   CE2  O19
CONECT      C5     3 C6   CE1  H4
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C8   C6   C9
CONECT      C10    4 C9   C11  H5   H6
CONECT      CG     3 CD1  CD2  O16
CONECT      CD1    3 C8   CG   CE1
CONECT      CE1    3 C5   CD1  CZ
CONECT      CZ     3 CE1  CE2  O17
CONECT      CE2    3 C4   CZ   CD2
CONECT      CD2    3 C1   CG   CE2
CONECT      C9     4 C7   C10  O1   H7
CONECT      C11    4 O14  C10  C12  C13
CONECT      C12    4 C6   C11  C14  H8
CONECT      O16    1 CG
CONECT      O17    1 CZ
CONECT      O18    2 C1   H9
CONECT      O19    2 C4   H10
CONECT      C13    4 C11  H11  H12  H13
CONECT      C14    3 C12  O20  O21
CONECT      O20    1 C14
CONECT      O21    2 C14  C22
CONECT      C22    4 O21  H14  H15  H16
CONECT      O1     2 C9   H17
CONECT      O2     2 C8   H18
CONECT      H1     1 C2
CONECT      H2     1 O14
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 O18
CONECT      H10    1 O19
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 O1
CONECT      H18    1 O2
END   
HET    5VD             48
HETNAM     5VD methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis
HETNAM   2 5VD (oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-te
HETNAM   3 5VD tracene-1-carboxylate
FORMUL      5VD    C21 H18 O9

RESIDUE   5VE     55
CONECT      C10    3 C00  C09  C11
CONECT      C13    4 C05  C12  N14  H1
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  O18  N19
CONECT      C20    3 C21  N19  C27
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C26 CL25
CONECT      C26    3 C24  C27  H3
CONECT      N      3 C    C00  H4
CONECT      C      4 N    H6   H7   H8
CONECT      C00    4 C10  N    H9   H10
CONECT     CL25    1 C24
CONECT      N01    3 C02  H11  H12
CONECT      C02    3 N01  N03  N28
CONECT      N03    3 C02  C04  H13
CONECT      C04    4 N03  C05  H14  H15
CONECT      C05    4 C13  C04  C06  H16
CONECT      C06    4 C05  C07  H17  H18
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H19
CONECT      C09    3 C10  C08  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C07  C11
CONECT      N14    3 C13  C15  H22
CONECT      O16    1 C15
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H23
CONECT      C27    3 C20  C26  H24
CONECT      N28    2 C02  H25
CONECT      F23    1 C22
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C26
CONECT      H4     1 N
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C00
CONECT      H10    1 C00
CONECT      H11    1 N01
CONECT      H12    1 N01
CONECT      H13    1 N03
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 C06
CONECT      H19    1 C08
CONECT      H20    1 C09
CONECT      H21    1 C11
CONECT      H22    1 N14
CONECT      H23    1 N19
CONECT      H24    1 C27
CONECT      H25    1 N28
END   
HET    5VE             55
HETNAM     5VE ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methy
HETNAM   2 5VE laminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chl
HETNAM   3 5VE oranyl-3-fluoranyl-phenyl)ethanediamide
FORMUL      5VE    C21 H24 Cl1 F1 N6 O2

RESIDUE   5VF     60
CONECT      CAA    3 CAB  CAH  H1
CONECT      CAB    3 CAA  FAC  CAD
CONECT      FAC    1 CAB
CONECT      CAD    3 CAB CLAE  CAF
CONECT     CLAE    1 CAD
CONECT      CAF    3 CAD  CAG  H2
CONECT      CAG    3 CAF  CAH  H3
CONECT      CAH    3 CAA  CAG  NAI
CONECT      NAI    3 CAH  CAJ  H4
CONECT      CAJ    3 NAI  OAK  CAL
CONECT      OAK    1 CAJ
CONECT      CAL    3 CAJ  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  CAO  H5
CONECT      CAO    4 NAN  CAP  CAY  H6
CONECT      CAP    3 CAO  CAQ  CAW
CONECT      CAQ    3 CAP  CAR  H7
CONECT      CAR    3 CAQ  CAS  H8
CONECT      CAS    3 CAR  CAT  CAV
CONECT      CAT    4 CAS  NAU  H9   H10
CONECT      NAU    3 CAT  CBE  CBF
CONECT      CBE    4 NAU  H11  H12  H13
CONECT      CBF    3 NAU  NBH  NBG
CONECT      NBH    2 CBF  H14
CONECT      NBG    3 CBF  H15  H16
CONECT      CAV    3 CAS  CAW  H17
CONECT      CAW    3 CAP  CAV  CAX
CONECT      CAX    4 CAW  CAY  H18  H19
CONECT      CAY    4 CAO  CAX  CAZ  H20
CONECT      CAZ    4 CAY  NBA  H21  H22
CONECT      NBA    3 CAZ  CBB  H23
CONECT      CBB    3 NBA  NBD  NBC
CONECT      NBD    2 CBB  H24
CONECT      NBC    3 CBB  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAI
CONECT      H5     1 NAN
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CBE
CONECT      H12    1 CBE
CONECT      H13    1 CBE
CONECT      H14    1 NBH
CONECT      H15    1 NBG
CONECT      H16    1 NBG
CONECT      H17    1 CAV
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 CAY
CONECT      H21    1 CAZ
CONECT      H22    1 CAZ
CONECT      H23    1 NBA
CONECT      H24    1 NBD
CONECT      H25    1 NBC
CONECT      H26    1 NBC
END   
HET    5VF             60
HETNAM     5VF ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carb
HETNAM   2 5VF amimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-
HETNAM   3 5VF 1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamid
HETNAM   4 5VF e
FORMUL      5VF    C22 H26 Cl1 F1 N8 O2

RESIDUE   5VG     55
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C05  C12  N14  H2
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  O18  N19
CONECT      C20    3 C21  N19  C27
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C26 CL25
CONECT      C26    3 C24  C27  H4
CONECT      N      3 C    C00  H5
CONECT      C      4 N    H7   H8   H9
CONECT      C00    4 N    C09  H10  H11
CONECT     CL25    1 C24
CONECT      N01    3 C02  H12  H13
CONECT      C02    3 N01  N03  N28
CONECT      N03    3 C02  C04  H14
CONECT      C04    4 N03  C05  H15  H16
CONECT      C05    4 C13  C04  C06  H17
CONECT      C06    4 C05  C07  H18  H19
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H20
CONECT      C09    3 C10  C00  C08
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C07  C11
CONECT      N14    3 C13  C15  H22
CONECT      O16    1 C15
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H23
CONECT      C27    3 C20  C26  H24
CONECT      N28    2 C02  H25
CONECT      F23    1 C22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 N
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C00
CONECT      H11    1 C00
CONECT      H12    1 N01
CONECT      H13    1 N01
CONECT      H14    1 N03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 C06
CONECT      H19    1 C06
CONECT      H20    1 C08
CONECT      H21    1 C11
CONECT      H22    1 N14
CONECT      H23    1 N19
CONECT      H24    1 C27
CONECT      H25    1 N28
END   
HET    5VG             55
HETNAM     5VG ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methy
HETNAM   2 5VG laminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chl
HETNAM   3 5VG oranyl-3-fluoranyl-phenyl)ethanediamide
FORMUL      5VG    C21 H24 Cl1 F1 N6 O2

RESIDUE   5VH     60
CONECT      CAA    3 CAB  CAH  H1
CONECT      CAB    3 CAA  FAC  CAD
CONECT      FAC    1 CAB
CONECT      CAD    3 CAB CLAE  CAF
CONECT     CLAE    1 CAD
CONECT      CAF    3 CAD  CAG  H2
CONECT      CAG    3 CAF  CAH  H3
CONECT      CAH    3 CAA  CAG  NAI
CONECT      NAI    3 CAH  CAJ  H4
CONECT      CAJ    3 NAI  OAK  CAL
CONECT      OAK    1 CAJ
CONECT      CAL    3 CAJ  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  CAO  H5
CONECT      CAO    4 NAN  CAP  CAZ  H6
CONECT      CAP    3 CAO  CAQ  CAX
CONECT      CAQ    3 CAP  CAR  H7
CONECT      CAR    3 CAQ  CAS  CAV
CONECT      CAS    4 CAR  NAT  H8   H9
CONECT      NAT    3 CAS  CAU  CBF
CONECT      CAU    4 NAT  H10  H11  H12
CONECT      CBF    3 NAT  NBH  NBG
CONECT      NBH    2 CBF  H13
CONECT      NBG    3 CBF  H14  H15
CONECT      CAV    3 CAR  CAW  H16
CONECT      CAW    3 CAV  CAX  H17
CONECT      CAX    3 CAP  CAW  CAY
CONECT      CAY    4 CAX  CAZ  H18  H19
CONECT      CAZ    4 CAO  CAY  CBA  H20
CONECT      CBA    4 CAZ  NBB  H21  H22
CONECT      NBB    3 CBA  CBC  H23
CONECT      CBC    3 NBB  NBE  NBD
CONECT      NBE    3 CBC  H24  H25
CONECT      NBD    2 CBC  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAI
CONECT      H5     1 NAN
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 NBH
CONECT      H14    1 NBG
CONECT      H15    1 NBG
CONECT      H16    1 CAV
CONECT      H17    1 CAW
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAZ
CONECT      H21    1 CBA
CONECT      H22    1 CBA
CONECT      H23    1 NBB
CONECT      H24    1 NBE
CONECT      H25    1 NBE
CONECT      H26    1 NBD
END   
HET    5VH             60
HETNAM     5VH ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carb
HETNAM   2 5VH amimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-
HETNAM   3 5VH 1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamid
HETNAM   4 5VH e
FORMUL      5VH    C22 H26 Cl1 F1 N8 O2

RESIDUE   5VI     68
CONECT      C13    4 C14  H1   H2   H3
CONECT      C14    4 C13  C15  H4   H5
CONECT      C15    4 C14  C16  H6   H7
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18  C20  H8   H9
CONECT      C20    4 C19  C21  O33  H10
CONECT      C21    4 C20  O22  H11  H12
CONECT      O22    2 C21  P23
CONECT      P23    4 O22  O24  O25  O26
CONECT      O24    2 P23  H13
CONECT      O25    1 P23
CONECT      O26    2 P23  C27
CONECT      C27    4 O26  C28  H14  H15
CONECT      C28    4 C27  C29  N32  H16
CONECT      C29    3 C28  O30  O31
CONECT      O30    2 C29  H17
CONECT      O31    1 C29
CONECT      N32    3 C28  H18  H19
CONECT      O33    2 C20  C34
CONECT      C34    3 O33  O35  C36
CONECT      O35    1 C34
CONECT      C36    4 C34  C37  H21  H22
CONECT      C37    4 C36  C38  H23  H24
CONECT      C38    4 C37  C39  H25  H26
CONECT      C39    4 C38  C40  H27  H28
CONECT      C40    4 C39  C41  H29  H30
CONECT      C41    4 C40  C42  H31  H32
CONECT      C42    4 C41  C43  H33  H34
CONECT      C43    3 C42  C44  H35
CONECT      C44    3 C43  H36  H37
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
xxCONECT      H13    1 O24
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 O30
CONECT      H18    1 N32
CONECT      H19    1 N32
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C43
CONECT      H36    1 C44
CONECT      H37    1 C44
END   
HET    5VI             68
HETNAM     5VI (2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-p
HETNAM   2 5VI ropoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
FORMUL      5VI    C20 H36 N1 O10 P1

RESIDUE   5VJ     25
CONECT      OAA    1 SAP
CONECT      SAP    4 OAA  OAB  CAO  NAK
CONECT      OAB    1 SAP
CONECT      CAO    3 SAP  CAJ  CAN
CONECT      CAJ    3 CAO  CAF  H1
CONECT      CAF    3 CAJ  CAE  H2
CONECT      CAE    3 CAF  CAI  H3
CONECT      CAI    3 CAE  CAN  H4
CONECT      CAN    3 CAO  CAI  CAM
CONECT      CAM    3 CAN  CAH  CAL
CONECT      CAH    3 CAM  CAD  H5
CONECT      CAD    3 CAH  CAC  H6
CONECT      CAC    3 CAD  CAG  H7
CONECT      CAG    3 CAC  CAL  H8
CONECT      CAL    3 CAM  CAG  NAK
CONECT      NAK    3 SAP  CAL  H9
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAD
CONECT      H7     1 CAC
CONECT      H8     1 CAG
CONECT      H9     1 NAK
END   
HET    5VJ             25
HETNAM     5VJ 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
FORMUL      5VJ    C12 H9 N1 O2 S1

RESIDUE   5VK     39
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  OAO  H4   H5
CONECT      OAO    2 CAL  CAP
CONECT      CAP    3 OAO  OAB  CAM
CONECT      OAB    1 CAP
CONECT      CAM    4 CAP  CAN  H6   H7
CONECT      CAN    4 CAM  CAQ  H8   H9
CONECT      CAQ    3 CAN  CAK  CAI
CONECT      CAK    3 CAQ  CAS  H10
CONECT      CAS    3 CAK  OAD  CAU
CONECT      OAD    2 CAS  H11
CONECT      CAI    3 CAQ  CAJ  H12
CONECT      CAJ    3 CAI  CAU  H13
CONECT      CAU    3 CAS  CAJ  CAT
CONECT      CAT    3 CAU  CAH  CAR
CONECT      CAH    3 CAT  CAF  H14
CONECT      CAF    3 CAH  CAE  H15
CONECT      CAE    3 CAF  CAG  H16
CONECT      CAG    3 CAE  CAR  H17
CONECT      CAR    3 CAT  CAG  OAC
CONECT      OAC    2 CAR  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAK
CONECT      H11    1 OAD
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAH
CONECT      H15    1 CAF
CONECT      H16    1 CAE
CONECT      H17    1 CAG
CONECT      H18    1 OAC
END   
HET    5VK             39
HETNAM     5VK ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoa
HETNAM   2 5VK te
FORMUL      5VK    C17 H18 O4

RESIDUE   5VL     24
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 C8   C12  O14
CONECT      O1     2 C2   H5
CONECT      C2     3 C7   O1   C3
CONECT      C3     3 C4   C2   H6
CONECT      C9     3 C8   C10  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      O14    2 C13  H10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 O1
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 O14
END   
HET    5VL             24
HETNAM     5VL 2-(2-hydroxyphenyl)phenol
FORMUL      5VL    C12 H10 O2

RESIDUE   5VM     15
CONECT      OAG    2 CAK  CAI
CONECT      CAK    3 OAG  CAD  CAJ
CONECT      CAD    3 CAK  CAC  H1
CONECT      CAC    3 CAD  CAH  H2
CONECT      CAH    3 CAC  CLB  CAE
CONECT      CLB    1 CAH
CONECT      CAE    3 CAH  CAJ  H3
CONECT      CAJ    3 CAK  CAE  NAF
CONECT      NAF    3 CAJ  CAI  H4
CONECT      CAI    3 OAG  NAF  SAA
CONECT      SAA    1 CAI
CONECT      H1     1 CAD
CONECT      H2     1 CAC
CONECT      H3     1 CAE
CONECT      H4     1 NAF
END   
HET    5VM             15
HETNAM     5VM 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
FORMUL      5VM    C7 H4 Cl1 N1 O1 S1

RESIDUE   5VN     83
CONECT      C21    4 C20  H1   H2   H3
CONECT      C20    4 C21  C34  C22  C16
CONECT      C34    4 C20  C31  H4   H5
CONECT      C31    4 C34  O33  C27  H6
CONECT      O33    2 C31  H7
CONECT      C27    4 C31  C28  C35  C25
CONECT      C28    3 C27  O30  O29
CONECT      O30    2 C28  H8
CONECT      O29    1 C28
CONECT      C35    4 C27  C36  H9   H10
CONECT      C36    4 C35  C37  H11  H12
CONECT      C37    4 C36  C38  C39  C40
CONECT      C38    4 C37  H13  H14  H15
CONECT      C39    4 C37  H16  H17  H18
CONECT      C40    4 C37  C25  H19  H20
CONECT      C25    4 C27  C40  C22  H21
CONECT      C22    3 C20  C25  C23
CONECT      C23    3 C22  C24  H22
CONECT      C24    4 C23  C14  H23  H24
CONECT      C14    4 C24  C16  C3   H25
CONECT      C16    4 C20  C14  C17  C18
CONECT      C17    4 C16  H26  H27  H28
CONECT      C18    4 C16  C19  H29  H30
CONECT      C19    4 C18  C1   H31  H32
CONECT      C1     4 C19  C3   C10  H33
CONECT      C3     4 C14  C1   C4   C5
CONECT      C4     4 C3   H34  H35  H36
CONECT      C5     4 C3   C6   H37  H38
CONECT      C6     4 C5   C7   H39  H40
CONECT      C7     4 C6   O9   C10  H41
CONECT      O9     2 C7   H42
CONECT      C10    4 C1   C7   C11  C12
CONECT      C11    4 C10  H43  H44  H45
CONECT      C12    4 C10  O13  H46  H47
CONECT      O13    2 C12  H48
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C31
CONECT      H7     1 O33
CONECT      H8     1 O30
CONECT      H9     1 C35
CONECT      H10    1 C35
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C39
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C25
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C14
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C1
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C5
CONECT      H38    1 C5
CONECT      H39    1 C6
CONECT      H40    1 C6
CONECT      H41    1 C7
CONECT      H42    1 O9
CONECT      H43    1 C11
CONECT      H44    1 C11
CONECT      H45    1 C11
CONECT      H46    1 C12
CONECT      H47    1 C12
CONECT      H48    1 O13
END   
HET    5VN             83
HETNAM     5VN Caulophyllogenin
FORMUL      5VN    C30 H48 O5

RESIDUE   5VO     29
CONECT      C21    3 O2   C22  OXT
CONECT      O2     1 C21
CONECT      C22    4 C21  C23  H1   H2
CONECT      C23    4 C22  C24  H3   H4
CONECT      C24    4 C23  C25  H5   H6
CONECT      C25    4 C24  C26  H7   H8
CONECT      C26    3 C25  O3   C27
CONECT      O3     1 C26
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H9
CONECT      C29    3 C28  C30  H10
CONECT      C30    3 C29  C31  H11
CONECT      C31    3 C30  C32  H12
CONECT      C32    3 C27  C31  H13
CONECT      OXT    2 C21  H14
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 OXT
END   
HET    5VO             29
HETSYN     5VO 5-Benzoylpentanoic Acid
HETNAM     5VO 6-oxidanylidene-6-phenyl-hexanoic acid
FORMUL      5VO    C12 H14 O3

RESIDUE   5VP     39
CONECT      N1     2 C1   C2
CONECT      N3     3 C13  C1   H1
CONECT      C4     3 C6   C1   C3
CONECT      C5     3 C6   S1   H2
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C11  C9   H5
CONECT      C13    4 N3   C14  H6   H7
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C16  C18  O1
CONECT      C1     3 N1   N3   C4
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C7   C11  H10
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  H13
CONECT      C2     3 N1   N2   CL1
CONECT      C3     3 C4   N2   S1
CONECT      C9     3 C8   C10  H14
CONECT      N2     2 C2   C3
CONECT      O1     2 C17  H15
CONECT      S1     2 C5   C3
CONECT      CL1    1 C2
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C9
CONECT      H15    1 O1
END   
HET    5VP             39
HETNAM     5VP 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino
HETNAM   2 5VP ]methyl}phenol
FORMUL      5VP    C19 H14 Cl N3 O S

RESIDUE   5VQ     10
CONECT      O      2 C1   H1
CONECT      C1     4 O    C2   H7   H8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   H4   H5
CONECT      H1     1 O
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
END   
HET    5VQ             10
HETSYN     5VQ allyl alcohol
HETNAM     5VQ 2-Propen-1-ol
FORMUL      5VQ    C3 H6 O1

RESIDUE   5VR     37
CONECT      OAL    1 SAI
CONECT      SAI    4 OAL  OAJ  OAK  OAH
CONECT      OAJ    1 SAI
CONECT      OAK    2 SAI  H2
CONECT      OAH    2 SAI  NAG
CONECT      NAG    3 OAH  CAE  HAG
CONECT      CAE    4 NAG  CAF  CAD  HAE
CONECT      CAF    4 CAE  CB   HB4  HAF
CONECT      CB     4 CAF  CA   HB2  HB1
CONECT      CAD    4 CAE  N    HAD  HB3
CONECT      N      3 CAD  CAM  CA
CONECT      CAM    3 N    OAN  H1
CONECT      OAN    1 CAM
CONECT      CA     4 CB   N    C    HA
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    NAR  HAQ
CONECT      NAR    3 NAQ  CAS  HAR
CONECT      CAS    3 NAR  OAU  CAT
CONECT      OAU    1 CAS
CONECT      CAT    4 CAS  HAT  HB6  HB5
CONECT      HAG    1 NAG
CONECT      HAE    1 CAE
CONECT      HB4    1 CAF
CONECT      HAF    1 CAF
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HAD    1 CAD
CONECT      HB3    1 CAD
CONECT      H1     1 CAM
CONECT      HA     1 CA
CONECT      HAQ    1 NAQ
CONECT      HAR    1 NAR
CONECT      HAT    1 CAT
CONECT      HB6    1 CAT
CONECT      HB5    1 CAT
CONECT      H2     1 OAK
END   
HET    5VR             37
HETNAM     5VR [[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-pipe
HETNAM   2 5VR ridin-3-yl]amino] hydrogen sulfate
FORMUL      5VR    C9 H16 N4 O7 S1

RESIDUE   5VS     51
CONECT      C5     3 C7   N4   O6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C9   C11  N21
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C15  C19  H3
CONECT      C22    3 N21  C23  C27
CONECT      C24    3 C23  C25  H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C1   C3   N4   N13
CONECT      C3     4 C2   H8   H9   H10
CONECT      N4     3 C5   C2   H11
CONECT      O6     1 C5
CONECT      C9     3 C8   C10  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C7   C11  N13
CONECT      N13    3 C2   C12  C14
CONECT      C14    4 C15  N13  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      N21    3 C10  C22  C30
CONECT      C23    3 C22  C24  H19
CONECT      C25    3 C24  N26  H20
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  N28
CONECT      N28    3 C27  C30  H21
CONECT      C30    3 N21  N28  O31
CONECT      O31    1 C30
CONECT      H1     1 C8
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 N4
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 N28
END   
HET    5VS             51
HETNAM     5VS 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyr
HETNAM   2 5VS idin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
FORMUL      5VS    C23 H21 N5 O2

RESIDUE   5VT     61
CONECT      C2     4 C24  N1   H1   H2
CONECT      C3     3 N1   C4   O9
CONECT      C13    4 C14  N12  H3   H4
CONECT      C14    3 C13  C17  C19
CONECT      C15    3 C16  C18  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C14  C16  H7
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C18  C22  H11
CONECT      C24    4 C2   C25  H12  H13
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C29  H14
CONECT      C27    3 C28  C29  O31
CONECT      C28    3 C27  C30  H15
CONECT      C29    3 C26  C27  H16
CONECT      C30    3 C25  C28  H17
CONECT      N1     3 C2   C3   H18
CONECT      C4     4 C3   N5   C6   H19
CONECT      N5     3 C4   C7   C10
CONECT      C6     4 C4   C8   H20  H21
CONECT      C7     4 N5   C8   H22  H23
CONECT      C8     4 C6   C7   H24  H25
CONECT      O9     1 C3
CONECT      C10    3 N5   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C13  C10  H26
CONECT      O31    2 C27  C32
CONECT      C32    4 O31  H27  H28  H29
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 N1
CONECT      H19    1 C4
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 N12
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
END   
HET    5VT             61
HETNAM     5VT (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphtha
HETNAM   2 5VT len-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
FORMUL      5VT    C26 H29 N3 O3

RESIDUE   5VU     28
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N12
CONECT      N03    3 C02  C04  H03
CONECT      C04    3 N03  C05  C10
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  F08  C09
CONECT      F08    1 C07
CONECT      C09    3 C07  C10  H09
CONECT      C10    3 C04  C09  F11
CONECT      F11    1 C10
CONECT      N12    3 C02  C13  C16
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N12  C15 H161 H162
CONECT      H03    1 N03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    5VU             28
HETNAM     5VU N-(2,4-difluorophenyl)pyrrolidine-1-carboxamide
FORMUL      5VU    C11 H12 F2 N2 O1

RESIDUE   5VV     19
CONECT      N      3 C9   CA   H1
CONECT      C9     3 N    O10  O11
CONECT      O10    2 C9   H2
CONECT      O11    1 C9
CONECT      CA     4 N    CB   C    H3
CONECT      CB     4 CA   CG   H4   H5
CONECT      CG     3 CB   ND2  OD1
CONECT      ND2    3 CG   H6   H7
CONECT      OD1    1 CG
CONECT      C      3 CA   O    H8
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 O10
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 ND2
CONECT      H7     1 ND2
CONECT      H8     1 C
END   
HET    5VV             19
HETNAM     5VV N-carbamoyl-L-Asparagine
FORMUL      5VV    C5 H8 N2 O4

RESIDUE   5VW     43
CONECT      OAL    1 SAI
CONECT      SAI    4 OAL  OAJ  OAK  OAH
CONECT      OAJ    2 SAI  H20
CONECT      OAK    1 SAI
CONECT      OAH    2 SAI  NAG
CONECT      NAG    3 OAH  CAE  H23
CONECT      CAE    4 NAG  CAF  CAD  H4
CONECT      CAF    4 CAE  CB   H5   H6
CONECT      CB     4 CAF  CA   H7   H8
CONECT      CAD    4 CAE  N    H9   H10
CONECT      N      3 CAD  CAP  CA
CONECT      CAP    3 N    OAQ  H2
CONECT      OAQ    1 CAP
CONECT      CA     4 CB   N    C    H12
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      NAN    3 C    OAR  H13
CONECT      OAR    2 NAN  CAS
CONECT      CAS    4 OAR  CAW  CAT  H14
CONECT      CAW    4 CAS  CAV  H16  H15
CONECT      CAV    4 CAW  NAU  H17  H18
CONECT      NAU    3 CAV  CAT  HB6
CONECT      CAT    4 CAS  NAU  H22  H21
CONECT      H23    1 NAG
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H2     1 CAP
CONECT      H12    1 CA
CONECT      H13    1 NAN
CONECT      H14    1 CAS
CONECT      H16    1 CAW
CONECT      H15    1 CAW
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      HB6    1 NAU
CONECT      H22    1 CAT
CONECT      H21    1 CAT
CONECT      H20    1 OAJ
END   
HET    5VW             43
HETSYN     5VW FPI-1465, bound form
HETNAM     5VW [[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl
HETNAM   2 5VW ]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate
FORMUL      5VW    C11 H20 N4 O7 S1

RESIDUE   5VX     44
CONECT      C1     4 N2   H31  H32  H30
CONECT      C3     4 N2   H35  H33  H34
CONECT      C6     3 C7   C11  C4
CONECT      C7     3 C6   C8   H36
CONECT      C8     3 C7   C9   H37
CONECT      C10    3 C11  C12  C9
CONECT      C11    3 C6   C10  H39
CONECT      C12    3 C10  C13  N17
CONECT      C13    3 C12  C14  H40
CONECT      C14    3 C13  C15  H41
CONECT      C15    3 C14  C16  H42
CONECT      C16    3 C15  N18  N17
CONECT      N18    3 C16  C25  N19
CONECT      C21    3 C22  C25  C20
CONECT      C22    3 C21  O23  O24
CONECT      C25    3 N18  C21  C26
CONECT      C26    4 C25  F27  F28  F29
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 C6   N2   O5
CONECT      O5     1 C4
CONECT      C9     3 C8   C10  H38
CONECT      N17    2 C12  C16
CONECT      N19    2 N18  C20
CONECT      C20    3 C21  N19  H43
CONECT      O23    1 C22
CONECT      O24    2 C22  H1
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      H31    1 C1
CONECT      H32    1 C1
CONECT      H30    1 C1
CONECT      H35    1 C3
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H39    1 C11
CONECT      H40    1 C13
CONECT      H41    1 C14
CONECT      H42    1 C15
CONECT      H38    1 C9
CONECT      H43    1 C20
CONECT      H1     1 O24
END   
HET    5VX             44
HETNAM     5VX 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trif
HETNAM   2 5VX luoromethyl)pyrazole-4-carboxylic acid
FORMUL      5VX    C19 H15 F3 N4 O3

RESIDUE   5VY     71
CONECT      C10    3 C09  N11  C18
CONECT      C13    4 C12  N14 H131 H132
CONECT      C15    4 N14 H151 H152 H153
CONECT      C17    4 N11  C16 H171 H172
CONECT      C21    3 C02  N20  N22
CONECT      C24    3 C23  C25 H241
CONECT      C28    4 S27  C29  C30  C31
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C21  C01  C03
CONECT      C03    3 C02  N04 H031
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  N20
CONECT      N06    3 C05  C07 H061
CONECT      C07    3 N06  C08  C19
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      N11    3 C10  C17  C12
CONECT      C12    4 C13  N11 H121 H122
CONECT      N14    3 C13  C15  C16
CONECT      C16    4 C17  N14 H161 H162
CONECT      C18    3 C10  C19 H181
CONECT      C19    3 C07  C18 H191
CONECT      N20    2 C21  C05
CONECT      N22    3 C21  C23 H221
CONECT      C23    3 C24  N22  C36
CONECT      C25    3 C24  N26  C34
CONECT      N26    3 C25  S27 H261
CONECT      S27    4 C28  N26  O32  O33
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    4 C28 H311 H312 H313
CONECT      O32    1 S27
CONECT      O33    1 S27
CONECT      C34    3 C25  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C23  C35 H361
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H061    1 N06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 N22
CONECT     H261    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
END   
HET    5VY             71
HETNAM     5VY 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-
HETNAM   2 5VY yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-s
HETNAM   3 5VY ulfonamide
FORMUL      5VY    C26 H35 N7 O2 S1

RESIDUE   5VZ     71
CONECT      C13    3 C02  C14 H131
CONECT      C15    3 C12  C14  N16
CONECT      C17    3 N16  C18  N37
CONECT      C20    3 C18  N21 H201
CONECT      C22    3 N21  N23  N37
CONECT      C24    3 N23  C25  C36
CONECT      C26    3 C25  C27 H261
CONECT      CL1    1 C02
CONECT      C02    3 C13  CL1  C03
CONECT      C03    3 C02  N04  C12
CONECT      N04    3 C03  S05 H041
CONECT      S05    4 N04  C06  O10  O11
CONECT      C06    4 S05  C07  C08  C09
CONECT      C07    4 C06 H071 H072 H073
CONECT      C08    4 C06 H081 H082 H083
CONECT      C09    4 C06 H091 H092 H093
CONECT      O10    1 S05
CONECT      O11    1 S05
CONECT      C12    3 C15  C03 H121
CONECT      C14    3 C13  C15 H141
CONECT      N16    3 C15  C17 H161
CONECT      C18    3 C17  C20  C19
CONECT      C19    4 C18 H191 H192 H193
CONECT      N21    2 C20  C22
CONECT      N23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C26  N28  C35
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 N31 H321 H322 H323
CONECT      C33    4 N31  C34 H331 H332
CONECT      C34    4 N28  C33 H341 H342
CONECT      C35    3 C27  C36 H351
CONECT      C36    3 C24  C35 H361
CONECT      N37    2 C17  C22
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H261    1 C26
CONECT     H041    1 N04
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H231    1 N23
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
END   
HET    5VZ             71
HETNAM     5VZ ~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin
HETNAM   2 5VZ -1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methy
HETNAM   3 5VZ l-propane-2-sulfonamide
FORMUL      5VZ    C26 H34 Cl1 N7 O2 S1

RESIDUE   5W0     71
CONECT      C10    3 C09  C11 H101
CONECT      N12    3 C13  C11 H121
CONECT      C13    3 N12  N14  N34
CONECT      C15    3 N14  C16 H151
CONECT      C17    4 C16 H171 H172 H173
CONECT      C20    3 C21  N19  C33
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  N25  C33
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07 H061 H062
CONECT      C07    4 N02  C06 H071 H072
CONECT      C08    3 N05  C09  C36
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  N12  C35
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  N19  N34
CONECT      N19    3 C20  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      N25    3 C24  S26 H251
CONECT      S26    4 N25  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29 H321 H322 H323
CONECT      C33    3 C20  C24 H331
CONECT      N34    2 C13  C18
CONECT      C35    3 C11  C36 H351
CONECT      C36    3 C08  C35  F37
CONECT      F37    1 C36
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H191    1 N19
CONECT     H231    1 C23
CONECT     H251    1 N25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
END   
HET    5W0             71
HETNAM     5W0 ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phe
HETNAM   2 5W0 nyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-meth
HETNAM   3 5W0 yl-propane-2-sulfonamide
FORMUL      5W0    C26 H34 F1 N7 O2 S1

RESIDUE   5W1     71
CONECT      C13    3 C12  C14 H131
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  N22  N38
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C28  C25  CL1
CONECT      C28    3 C26  N29  C37
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C05
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  N07 H041 H042
CONECT      C05    4 N02  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C04  C06  C08
CONECT      C08    3 N07  C09  C12
CONECT      C09    3 C08  F10  C11
CONECT      F10    1 C09
CONECT      C11    3 C09  C14 H111
CONECT      C12    3 C13  C08 H121
CONECT      C14    3 C13  C11  N15
CONECT      N15    3 C14  C16 H151
CONECT      C16    3 N15  N17  N38
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19 H181
CONECT      C19    3 C20  C21  C18
CONECT      N22    3 C21  C23 H221
CONECT      C23    3 C24  N22  C37
CONECT      C25    3 C24  C26 H251
CONECT      CL1    1 C26
CONECT      N29    3 C28  S30 H291
CONECT      S30    4 N29  C31  O35  O36
CONECT      C31    4 S30  C32  C33  C34
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C31 H341 H342 H343
CONECT      O35    1 S30
CONECT      O36    1 S30
CONECT      C37    3 C28  C23 H371
CONECT      N38    2 C21  C16
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 N15
CONECT     H181    1 C18
CONECT     H221    1 N22
CONECT     H251    1 C25
CONECT     H291    1 N29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H371    1 C37
END   
HET    5W1             71
HETNAM     5W1 ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpipera
HETNAM   2 5W1 zin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]ph
HETNAM   3 5W1 enyl]-2-methyl-propane-2-sulfonamide
FORMUL      5W1    C26 H33 Cl1 F1 N7 O2 S1

RESIDUE   5W2     76
CONECT      C13    3 C02  C14 H131
CONECT      C15    3 C12  C14  N16
CONECT      C17    3 N16  C18  N41
CONECT      C20    3 C18  N21 H201
CONECT      C22    3 N21  N23  N41
CONECT      C24    3 N23  C25  C40
CONECT      C26    3 C28  C25  F27
CONECT      C28    3 C26  C29  C39
CONECT      CL1    1 C02
CONECT      C02    3 C13  CL1  C03
CONECT      C03    3 C02  N04  C12
CONECT      N04    3 C03  S05 H041
CONECT      S05    4 N04  C06  O10  O11
CONECT      C06    4 S05  C07  C08  C09
CONECT      C07    4 C06 H071 H072 H073
CONECT      C08    4 C06 H081 H082 H083
CONECT      C09    4 C06 H091 H092 H093
CONECT      O10    1 S05
CONECT      O11    1 S05
CONECT      C12    3 C15  C03 H121
CONECT      C14    3 C13  C15 H141
CONECT      N16    3 C15  C17 H161
CONECT      C18    3 C17  C20  C19
CONECT      C19    4 C18 H191 H192 H193
CONECT      N21    2 C20  C22
CONECT      N23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      F27    1 C26
CONECT      C29    3 C28  N30  O38
CONECT      N30    3 C29  C31 H301
CONECT      C31    4 N30  C32  C37 H311
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  C36
CONECT      C35    4 N34 H351 H352 H353
CONECT      C36    4 N34  C37 H361 H362
CONECT      C37    4 C31  C36 H371 H372
CONECT      O38    1 C29
CONECT      C39    3 C28  C40 H391
CONECT      C40    3 C24  C39 H401
CONECT      N41    2 C17  C22
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H041    1 N04
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H231    1 N23
CONECT     H251    1 C25
CONECT     H301    1 N30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H401    1 C40
END   
HET    5W2             76
HETNAM     5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phen
HETNAM   2 5W2 yl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{
HETNAM   3 5W2 N}-(1-methylpiperidin-4-yl)benzamide
FORMUL      5W2    C28 H35 Cl1 F1 N7 O3 S1

RESIDUE   5W3     58
CONECT      C1     3 C2   C19  N22
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O17
CONECT      C6     3 C5   C7   S8
CONECT      C7     3 C2   C6   H3
CONECT      S8     4 C6   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C11  H4
CONECT      O17    2 C5   C18
CONECT      C18    4 O17  H5   H6   H7
CONECT      C19    3 C1   C20  N21
CONECT      C20    4 C19  H8   H9   H10
CONECT      N21    2 C19  C23
CONECT      N22    3 C1   C23  N24
CONECT      C23    3 N21  N22  C27
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  CL
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C23  C26  N29
CONECT      CL     1 C25
CONECT      N29    3 C27  C30  H12
CONECT      C30    4 N29  C31  H13  H14
CONECT      C31    4 C30  N32  H15  H16
CONECT      N32    3 C31  C33  H17
CONECT      C33    3 N32  C34  O35
CONECT      C34    4 C33  H18  H19  H20
CONECT      O35    1 C33
CONECT      C11    4 N11  C12  H21  H22
CONECT      C12    4 C11  O1   H23  H24
CONECT      O1     2 C12  H25
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C26
CONECT      H12    1 N29
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 N32
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 O1
END   
HET    5W3             58
HETSYN     5W3 MI364
HETNAM     5W3 ~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-
HETNAM   2 5W3 methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]a
HETNAM   3 5W3 mino]ethy l]ethanamide
FORMUL      5W3    C20 H25 Cl1 N6 O5 S1

RESIDUE   5W4     42
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C16
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C6   O    N
CONECT      C8     4 N    H5   H6   H7
CONECT      C9     4 C10  N    C16  H8
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C14  C12  H10
CONECT      N1     2 O1   C1
CONECT      C3     3 C4   C17  C2
CONECT      O      1 C7
CONECT      N      3 C7   C8   C9
CONECT      C15    3 C14  C10  H11
CONECT      C16    3 C6   C9   C17
CONECT      C17    3 C3   C16  H12
CONECT      C2     3 C3   C18  C1
CONECT      C18    3 C2   C19  O1
CONECT      C19    4 C18  H13  H14  H15
CONECT      O1     2 N1   C18
CONECT      C1     3 N1   C2   C
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    5W4             42
HETNAM     5W4 (3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phe
HETNAM   2 5W4 nyl-3~{H}-isoindol-1-one
FORMUL      5W4    C20 H18 N2 O2

RESIDUE   5W5     55
CONECT      C2     3 N1   N8   O12
CONECT      C3     3 C4   N6   O11
CONECT      C13    3 C15  C28  N6
CONECT      C14    3 C16  C30  C9
CONECT      C15    3 C13  C18  H1
CONECT      C16    4 C14  N8   H2   H3
CONECT      C18    3 C15  C29  O10
CONECT      C22    4 C25  N1   H4   H5
CONECT      C24    4 C25  C4   H6   H7
CONECT      C25    4 C22  C24  H8   H9
CONECT      C26    3 C28  C29  H10
CONECT      C27    3 C9   C32  H11
CONECT      C28    3 C13  C26  H12
CONECT      C29    3 C18  C26  H13
CONECT      C30    3 C14  C33  H14
CONECT      N1     3 C2   C22  C4
CONECT      C4     4 C3   C24  N1   H15
CONECT      C5     4 O10  F19  F20  F21
CONECT      N6     3 C3   C13  H16
CONECT      C7     3 C9   O17  O23
CONECT      N8     3 C2   C16  H17
CONECT      C9     3 C14  C27  C7
CONECT      O10    2 C18  C5
CONECT      O11    1 C3
CONECT      O12    1 C2
CONECT      O17    1 C7
CONECT      F19    1 C5
CONECT      F20    1 C5
CONECT      F21    1 C5
CONECT      O23    2 C7   C31
CONECT      C31    4 O23  H18  H19  H20
CONECT      C32    3 C27  C33  H21
CONECT      C33    3 C30  C32  H22
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C4
CONECT      H16    1 N6
CONECT      H17    1 N8
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
END   
HET    5W5             55
HETNAM     5W5 methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]ca
HETNAM   2 5W5 rbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
FORMUL      5W5    C22 H22 F3 N3 O5

RESIDUE   5W6     68
CONECT      C1     3 C2   C19  N22
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O17
CONECT      C6     3 C5   C7   S8
CONECT      C7     3 C2   C6   H3
CONECT      C8     4 C9   C14  H4   H5
CONECT      C9     4 C8   C10  C13  H6
CONECT      C10    4 C9   O11  H7   H8
CONECT      C12    4 C13  N11  H9   H10
CONECT      C13    4 C9   C12  H11  H12
CONECT      C14    4 C8   N11  H13  H14
CONECT      C18    4 O17  H15  H16  H17
CONECT      C19    3 C1   C20  N21
CONECT      C20    4 C19  H18  H19  H20
CONECT      C23    3 N21  N22  C27
CONECT      C25    3 C26  N24  CL1
CONECT      C26    3 C25  C27  H21
CONECT      S8     4 C6   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 C12  C14  S8
CONECT      O17    2 C5   C18
CONECT      N21    2 C19  C23
CONECT      N22    3 C1   C23  N24
CONECT      N24    2 C25  N22
CONECT      C27    3 C23  C26  N29
CONECT      CL1    1 C25
CONECT      N29    3 C27  C30  H22
CONECT      C30    4 N29  C31  H23  H24
CONECT      C31    4 C30  N32  H25  H26
CONECT      N32    3 C31  C33  H27
CONECT      C33    3 N32  C34  O35
CONECT      C34    4 C33  H28  H29  H30
CONECT      O35    1 C33
CONECT      O11    2 C10  H31
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C26
CONECT      H22    1 N29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 N32
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 O11
END   
HET    5W6             68
HETNAM     5W6 ~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-
HETNAM   2 5W6 1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]
HETNAM   3 5W6 pyridazin-8-yl]amino]ethyl]ethanamide
FORMUL      5W6    C24 H31 Cl1 N6 O5 S1

RESIDUE   5W7     69
CONECT      C18    4 O17  H1   H2   H3
CONECT      C19    3 C20  C1   N21
CONECT      C20    4 C19  H4   H5   H6
CONECT      C23    3 C27  N21  N22
CONECT      C25    3 C26  N24  CL1
CONECT      C26    3 C25  C27  H7
CONECT      N1     3 C9   H8   H9
CONECT      C2     3 C1   C3   C7
CONECT      C1     3 C19  C2   N22
CONECT      C5     3 C4   C6   O17
CONECT      C9     4 N1   C8   C13  H11
CONECT      C8     4 C9   C12  H12  H13
CONECT      C13    4 C9   C10  H14  H15
CONECT      C12    4 C8   C11  H16  H17
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C5   C3   H19
CONECT      C27    3 C23  C26  N29
CONECT      C6     3 C5   C7   S8
CONECT      C7     3 C2   C6   H20
CONECT      C11    4 C12  C10  N11  H21
CONECT      C10    4 C13  C11  H22  H23
CONECT      C31    4 C30  N32  H24  H25
CONECT      C30    4 C31  N29  H26  H27
CONECT      C33    3 C34  N32  O35
CONECT      C34    4 C33  H28  H29  H30
CONECT      S8     4 C6   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 C11  S8   H31
CONECT      O17    2 C18  C5
CONECT      N21    2 C19  C23
CONECT      N22    3 C23  C1   N24
CONECT      N24    2 C25  N22
CONECT      CL1    1 C25
CONECT      N29    3 C27  C30  H32
CONECT      N32    3 C31  C33  H33
CONECT      O35    1 C33
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C26
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C7
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 N11
CONECT      H32    1 N29
CONECT      H33    1 N32
END   
HET    5W7             69
HETNAM     5W7 ~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methox
HETNAM   2 5W7 y-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-
HETNAM   3 5W7 8-yl]amino]ethyl]ethanamide
FORMUL      5W7    C24 H32 Cl1 N7 O4 S1

RESIDUE   5W8     64
CONECT      C10    4 C9   H1   H2   H3
CONECT      C19    3 C1   C20  N21
CONECT      C23    3 N21  N22  C27
CONECT      C1     3 C19  C2   N22
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   O17
CONECT      C6     3 C5   C7   S8
CONECT      C7     3 C2   C6   H6
CONECT      C8     4 C9   C11  N11  H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C11    4 C8   O12  H10  H11
CONECT      C18    4 O17  H12  H13  H14
CONECT      C20    4 C19  H15  H16  H17
CONECT      S8     4 C6   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 C8   S8   H18
CONECT      O17    2 C5   C18
CONECT      N21    2 C19  C23
CONECT      N22    3 C23  C1   N24
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  CL1
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C23  C26  N29
CONECT      CL1    1 C25
CONECT      N29    3 C27  C30  H20
CONECT      C30    4 N29  C31  H21  H22
CONECT      C31    4 C30  N32  H23  H24
CONECT      N32    3 C31  C33  H25
CONECT      C33    3 N32  C34  O35
CONECT      C34    4 C33  H26  H27  H28
CONECT      O35    1 C33
CONECT      O12    2 C11  H29
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N11
CONECT      H19    1 C26
CONECT      H20    1 N29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 N32
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 O12
END   
HET    5W8             64
HETNAM     5W8 ~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidan
HETNAM   2 5W8 ylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]p
HETNAM   3 5W8 yridazin-8-yl]amino]ethyl]ethanamide
FORMUL      5W8    C22 H29 Cl1 N6 O5 S1

RESIDUE   5W9     62
CONECT      C1     3 C2   C19  N22
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O17
CONECT      C6     3 C5   C7   S8
CONECT      O10    1 S8
CONECT      N11    3 C12  C14  S8
CONECT      C12    4 N11  C13  H3   H4
CONECT      C13    4 C12  O16  H5   H6
CONECT      C14    4 N11  C15  H7   H8
CONECT      C15    4 C14  O16  H9   H10
CONECT      C18    4 O17  H11  H12  H13
CONECT      C20    4 C19  H14  H15  H16
CONECT      C23    3 N21  N22  C27
CONECT      N24    2 N22  C25
CONECT      C26    3 C25  C27  H17
CONECT      C30    4 C31  N29  H18  H19
CONECT      C31    4 C30  N32  H20  H21
CONECT      C33    3 C34  N32  O35
CONECT      C34    4 C33  H22  H23  H24
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C6   C2   H25
CONECT      S8     4 C6   O10  N11  O9
CONECT      O9     1 S8
CONECT      O16    2 C13  C15
CONECT      O17    2 C5   C18
CONECT      C19    3 C1   C20  N21
CONECT      N21    2 C23  C19
CONECT      N22    3 C1   C23  N24
CONECT      C25    3 N24  C26  CL1
CONECT      C27    3 C23  C26  N29
CONECT      CL1    1 C25
CONECT      N29    3 C30  C27  H26
CONECT      N32    3 C31  C33  H27
CONECT      O35    1 C33
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C26
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 C7
CONECT      H26    1 N29
CONECT      H27    1 N32
END   
HET    5W9             62
HETNAM     5W9 ~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulf
HETNAM   2 5W9 onyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amin
HETNAM   3 5W9 o]ethyl]ethanamide
FORMUL      5W9    C22 H27 Cl1 N6 O5 S1

RESIDUE   5WA     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N1E
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N1F
CONECT      C5     3 C4   C6   C1H
CONECT      C6     3 N1   C5   C1D
CONECT      C1A    4 O1N  H1A H1AA H1AB
CONECT      C1B    4 O1O  H1B H1BA H1BB
CONECT      C1C    4 O1P  H1C H1CA H1CB
CONECT      C1D    4 C6   H1D H1DA H1DB
CONECT      N1E    3 C2  HN1E HN1A
CONECT      N1F    3 C4  HN1F HN1B
CONECT      O1G    2 C1Y HO1G
CONECT      C1H    2 C5   C1I
CONECT      C1I    2 C1H  C1Y
CONECT      C1J    3 C1U  C1V  H1J
CONECT      C1K    3 C1U  C1W  H1K
CONECT      O1N    2 C1A  C1V
CONECT      O1O    2 C1B  C1W
CONECT      O1P    2 C1C  C1X
CONECT      C1U    3 C1J  C1K  C1Y
CONECT      C1V    3 C1J  O1N  C1X
CONECT      C1W    3 C1K  O1O  C1X
CONECT      C1X    3 O1P  C1V  C1W
CONECT      C1Y    4 O1G  C1I  C1U  H1Y
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT     HN1E    1 N1E
CONECT     HN1A    1 N1E
CONECT     HN1F    1 N1F
CONECT     HN1B    1 N1F
CONECT     HO1G    1 O1G
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1Y    1 C1Y
END   
HET    5WA             45
HETSYN     5WA (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)
HETSYN   2 5WA prop-1-ynyl)-6-methylpyrimidine
HETNAM     5WA (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr
HETNAM   2 5WA imethoxyphenyl)prop-2-yn-1-ol
FORMUL      5WA    C17 H20 N4 O4

RESIDUE   5WB     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N1F
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N1G
CONECT      C5     3 C4   C6   C1H
CONECT      C6     3 N1   C5   C1E
CONECT      C1A    4 O1N  H1A H1AA H1AB
CONECT      C1B    4 O1O  H1B H1BA H1BB
CONECT      C1C    4 O1P  H1C H1CA H1CB
CONECT      C1D    4 O1Q  H1D H1DA H1DB
CONECT      C1E    4 C6   H1E H1EA H1EB
CONECT      N1F    3 C2  HN1F HN1A
CONECT      N1G    3 C4  HN1G HN1B
CONECT      C1H    2 C5   C1I
CONECT      C1I    2 C1H  C1Z
CONECT      C1J    3 C1U  C1W  H1J
CONECT      C1K    3 C1U  C1X  H1K
CONECT      O1N    2 C1A  C1W
CONECT      O1O    2 C1B  C1X
CONECT      O1P    2 C1C  C1Y
CONECT      O1Q    2 C1D  C1Z
CONECT      C1U    3 C1J  C1K  C1Z
CONECT      C1W    3 C1J  O1N  C1Y
CONECT      C1X    3 C1K  O1O  C1Y
CONECT      C1Y    3 O1P  C1W  C1X
CONECT      C1Z    4 C1I  O1Q  C1U  H1Z
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     H1EB    1 C1E
CONECT     HN1F    1 N1F
CONECT     HN1A    1 N1F
CONECT     HN1G    1 N1G
CONECT     HN1B    1 N1G
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1Z    1 C1Z
END   
HET    5WB             48
HETSYN     5WB (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)
HETSYN   2 5WB prop-1-ynyl)-6-methylpyrimidine
HETNAM     5WB 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1
HETNAM   2 5WB -yl]-6-methylpyrimidine-2,4-diamine
FORMUL      5WB    C18 H22 N4 O4

RESIDUE   5WC     56
CONECT      C1     4 C2   C3   C34  H1
CONECT      C2     4 C1   C5   H2   H3
CONECT      C3     4 C1   N4   C34  H4
CONECT      C11    3 C27  C9   C31
CONECT      C12    3 C13  N4   O15
CONECT      C13    4 C12  N14  H5   H6
CONECT      C16    3 C17  C20  N14
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C24  N19
CONECT      C20    3 C16  N21  H7
CONECT      C22    3 C23  N21  H8
CONECT      C23    3 C17  C22  H9
CONECT      C24    3 C18  N25  O26
CONECT      C27    3 C11  C28  F
CONECT      C28    3 C27  C29  CL
CONECT      C29    3 C28  C30  H10
CONECT      C30    3 C29  C31  H11
CONECT      N4     3 C3   C12  C5
CONECT      C5     4 C2   N4   C6   H12
CONECT      C6     3 C5   N7   O8
CONECT      N7     3 C6   C9   H13
CONECT      O8     1 C6
CONECT      C9     4 C11  N7   C10  H14
CONECT      C10    4 C9   H15  H16  H17
CONECT      N14    3 C13  C16  N19
CONECT      O15    1 C12
CONECT      N19    2 C18  N14
CONECT      N21    2 C20  C22
CONECT      N25    3 C24  H18  H19
CONECT      O26    1 C24
CONECT      C31    3 C11  C30  H20
CONECT      F      1 C27
CONECT      CL     1 C28
CONECT      C34    4 C1   C3   H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C29
CONECT      H11    1 C30
CONECT      H12    1 C5
CONECT      H13    1 N7
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 N25
CONECT      H19    1 N25
CONECT      H20    1 C31
CONECT      H21    1 C34
CONECT      H22    1 C34
END   
HET    5WC             56
HETNAM     5WC 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-
HETNAM   2 5WC fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]he
HETNAM   3 5WC xan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine
HETNAM   4 5WC -3-carboxamide
FORMUL      5WC    C23 H22 Cl1 F1 N6 O3

RESIDUE   5WD     37
CONECT      C1     3 C2   C4   O13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C14    4 C15  O13  H3   H4
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H8
CONECT      C21    3 C19  O22  O23
CONECT      C4     3 C1   C5   H9
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   H10
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   H11
CONECT      C10    3 C8   N11  O12
CONECT      N11    3 C10  H12  H13
CONECT      O12    1 C10
CONECT      O13    2 C1   C14
CONECT      O22    2 C21  H14
CONECT      O23    1 C21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C4
CONECT      H10    1 N7
CONECT      H11    1 C9
CONECT      H12    1 N11
CONECT      H13    1 N11
CONECT      H14    1 O22
END   
HET    5WD             37
HETNAM     5WD 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic 
HETNAM   2 5WD acid
FORMUL      5WD    C17 H14 N2 O4

RESIDUE   5WE     67
CONECT      C2     3 C3   N1   H1
CONECT      C3     3 C2   N6   H2
CONECT      C4     3 C5   N15  N1
CONECT      C5     3 C4   N6   C9
CONECT      C12    4 C13  C11  H3   H4
CONECT      C13    4 C12  N14  H5   H6
CONECT      N14    3 C13  C30  C10
CONECT      N15    3 C4   H7   H8
CONECT      C16    3 C17  C21  C9
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O24  N23
CONECT      O37    1 C30
CONECT      C30    3 N14  O37  C31
CONECT      C31    4 C30  C32  H13  H22
CONECT      C32    4 C31  H14  H15  C1
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    4 N14  C11  C7   H18
CONECT      C7     3 C10  N6   N8
CONECT      N6     3 C3   C5   C7
CONECT      N8     2 C7   C9
CONECT      C9     3 C5   C16  N8
CONECT      N1     2 C2   C4
CONECT      O24    1 C22
CONECT      N23    3 C22  C25  H19
CONECT      C25    3 N23  N29  S26
CONECT      N29    2 C25  C28
CONECT      S26    2 C25  C27
CONECT      C28    3 N29  C27  H20
CONECT      C27    3 S26  C28  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N15
CONECT      H8     1 N15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 N23
CONECT      H20    1 C28
CONECT      H21    1 C27
CONECT      C1     4 C32  N2   H23  H24
CONECT      N2     3 C1   C8   C14
CONECT      C8     4 N2   H25  H26  H27
CONECT      C14    4 N2   H28  H29  H30
CONECT      H22    1 C31
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C14
END   
HET    5WE             67
HETNAM     5WE 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyr
HETNAM   2 5WE rolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thia
HETNAM   3 5WE zol-2-yl)benzamide
FORMUL      5WE    C26 H30 N8 O2 S1

RESIDUE   5WF     70
CONECT      O38    1 C36
CONECT      C36    3 O38  C37  N34
CONECT      C37    4 C36  C42  C41  C39
CONECT      C42    4 C37  H1   H2   H3
CONECT      C41    4 C37  O40  H4   H5
CONECT      O40    2 C41  C39
CONECT      C39    4 C37  O40  H6   H7
CONECT      N34    3 C36  C33  C35
CONECT      C33    4 N34  C32  H8   H9
CONECT      C32    4 C33  C31  H10  H11
CONECT      C31    4 C32  C29  H12  H13
CONECT      C35    4 N34  C29  H14  H15
CONECT      C29    4 C31  C35  C27  H16
CONECT      C27    3 C29  N26  N28
CONECT      N26    3 C27  C22  C25
CONECT      C22    3 N26  C21  H17
CONECT      C21    3 C22  N20  H18
CONECT      C25    3 N26  C23  C24
CONECT      C23    3 C25  N30  N20
CONECT      N30    3 C23  H19  H20
CONECT      N20    2 C21  C23
CONECT      N28    2 C27  C24
CONECT      C24    3 C25  N28  C3
CONECT      C3     3 C24  C2   C4
CONECT      C2     3 C3   C1   H21
CONECT      C4     3 C3   C5   H22
CONECT      C5     3 C4   C6   H23
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H24
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C15  H25
CONECT      C15    3 N9   N10  C14
CONECT      N10    2 C15  C11
CONECT      C14    3 C15  C13  H26
CONECT      C13    3 C14  C16  C12
CONECT      C16    4 C13  F19  F18  F17
CONECT      F19    1 C16
CONECT      F18    1 C16
CONECT      F17    1 C16
CONECT      C12    3 C13  C11  H27
CONECT      C11    3 N10  C12  H28
CONECT      H1     1 C42
CONECT      H2     1 C42
CONECT      H3     1 C42
CONECT      H4     1 C41
CONECT      H5     1 C41
CONECT      H6     1 C39
CONECT      H7     1 C39
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C29
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 N30
CONECT      H20    1 N30
CONECT      H21    1 C2
CONECT      H22    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C1
CONECT      H25    1 N9
CONECT      H26    1 C14
CONECT      H27    1 C12
CONECT      H28    1 C11
END   
HET    5WF             70
HETNAM     5WF 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylp
HETNAM   2 5WF iperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trif
HETNAM   3 5WF luoromethyl)pyridin-2-yl]benzamide
FORMUL      5WF    C29 H28 F3 N7 O3

RESIDUE   5WH     69
CONECT      N01    2 C02  C04
CONECT      C02    3 N01  C03  H1
CONECT      C03    3 C02  N06  H2
CONECT      C04    3 N01  C05  N11
CONECT      C05    3 C04  N06  C09
CONECT      N06    3 C03  C05  C07
CONECT      C07    3 N06  N08  C10
CONECT      N08    2 C07  C09
CONECT      C09    3 C05  N08  C17
CONECT      C10    4 C07  C12  C16  H3
CONECT      N11    3 C04  H4   H5
CONECT      C12    4 C10  N15  H6   H7
CONECT      C13    4 C14  C16  H8   H9
CONECT      C14    4 C13  N15  C37  H10
CONECT      N15    3 C12  C14  C38
CONECT      C16    4 C10  C13  H11  H12
CONECT      C17    3 C09  C18  C22
CONECT      C18    3 C17  C19  F23
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C17  C21  H15
CONECT      F23    1 C18
CONECT      C24    3 C20  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H16
CONECT      C27    3 N26  N28  C32
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C27  C31  H19
CONECT      C33    4 C31  F34  F35  F36
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      F36    1 C33
CONECT      C37    4 C14  H20  H21  H22
CONECT      C38    3 N15  O39  C40
CONECT      O39    1 C38
CONECT      C40    4 C38  C41  C42  H23
CONECT      C41    4 C40  C42  H24  H25
CONECT      C42    4 C40  C41  H26  H27
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C10
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 N26
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C37
CONECT      H23    1 C40
CONECT      H24    1 C41
CONECT      H25    1 C41
CONECT      H26    1 C42
CONECT      H27    1 C42
END   
HET    5WH             69
HETNAM     5WH 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-me
HETNAM   2 5WH thyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluor
HETNAM   3 5WH anyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
FORMUL      5WH    C29 H27 F4 N7 O2

RESIDUE   5WJ     59
CONECT      C10    4 C11  C9   H1   H2
CONECT      C7     4 N1   C8   H3   H4
CONECT      C1     3 C2   N    C13
CONECT      C2     3 C1   C4   O1
CONECT      C3     4 O1   H5   H6   H7
CONECT      C4     3 C2   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C13  S
CONECT      O4     1 C16
CONECT      C16    3 O4   N3   C17
CONECT      N3     3 C16  N2   H10
CONECT      N2     2 N3   C15
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  C15
CONECT      C21    3 C22  C20  H11
CONECT      C20    3 C21  C19  H12
CONECT      C19    3 C20  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C15    3 N2   C22  C14
CONECT      C14    4 C15  C    H15  H16
CONECT      C      3 C14  O    N
CONECT      O      1 C
CONECT      N      3 C1   C    H17
CONECT      C13    3 C1   C6   H18
CONECT      O1     2 C2   C3
CONECT      S      4 C6   O2   O3   N1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      N1     3 C7   S    C12
CONECT      C12    4 N1   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C9     4 C10  C8   H23  H24
CONECT      C8     4 C7   C9   H25  H26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 N3
CONECT      H11    1 C21
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C8
CONECT      H26    1 C8
END   
HET    5WJ             59
HETNAM     5WJ ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-ox
HETNAM   2 5WJ idanylidene-3~{H}-phthalazin-1-yl)ethanamide
FORMUL      5WJ    C23 H26 N4 O5 S1

RESIDUE   5WK     26
CONECT      C10    4 C09  F01  F02  C
CONECT      O      2 C01  H1
CONECT      C01    3 O    C02  C06
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  N
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C08  N01
CONECT      N01    3 C09  N    H7
CONECT      N      2 C07  N01
CONECT      F01    1 C10
CONECT      F02    1 C10
CONECT      C      4 C10  F03  F    H8
CONECT      F03    1 C
CONECT      F      1 C
CONECT      H1     1 O
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C08
CONECT      H7     1 N01
CONECT      H8     1 C
END   
HET    5WK             26
HETNAM     5WK 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3
HETNAM   2 5WK -yl]phenol
FORMUL      5WK    C11 H8 F4 N2 O1

RESIDUE   5WL     52
CONECT      CAA    4 SBE  H1   H2   H3
CONECT      SBE    4 CAA  OAC  OAD  NAS
CONECT      OAC    1 SBE
CONECT      OAD    1 SBE
CONECT      NAS    3 SBE  CAV  H4
CONECT      CAV    3 NAS  OAB  CAZ
CONECT      OAB    1 CAV
CONECT      CAZ    3 CAV  NAT  CAY
CONECT      NAT    3 CAZ  CBB  H5
CONECT      CBB    3 NAT  CAO  CBD
CONECT      CAO    3 CBB  CAW  H6
CONECT      CAW    3 CAO  CL   CAJ
CONECT      CL     1 CAW
CONECT      CAJ    3 CAW  CAN  H7
CONECT      CAN    3 CAJ  CBD  H8
CONECT      CBD    3 CBB  CAN  CAY
CONECT      CAY    3 CAZ  CBD  CAR
CONECT      CAR    4 CAY  CAP  H9   H10
CONECT      CAP    4 CAR  CAQ  H11  H12
CONECT      CAQ    4 CAP  OAU  H13  H14
CONECT      OAU    2 CAQ  CAX
CONECT      CAX    3 OAU  CBC  CAI
CONECT      CBC    3 CAX  CAM  CBA
CONECT      CAM    3 CBC  CAG  H15
CONECT      CAG    3 CAM  CAF  H16
CONECT      CAF    3 CAG  CAK  H17
CONECT      CAK    3 CAF  CBA  H18
CONECT      CBA    3 CBC  CAK  CAL
CONECT      CAL    3 CBA  CAH  H19
CONECT      CAH    3 CAL  CAI  H20
CONECT      CAI    3 CAX  CAH  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAS
CONECT      H5     1 NAT
CONECT      H6     1 CAO
CONECT      H7     1 CAJ
CONECT      H8     1 CAN
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAM
CONECT      H16    1 CAG
CONECT      H17    1 CAF
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAH
CONECT      H21    1 CAI
END   
HET    5WL             52
HETNAM     5WL 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxy
HETNAM   2 5WL propyl)-1~{H}-indole-2-carboxamide
FORMUL      5WL    C23 H21 Cl1 N2 O4 S1

RESIDUE   5WM     27
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     4 C2   N2   H1   H2
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   S2
CONECT      C9     3 C2   S2   H7
CONECT      S1     4 O1   O2   N1   N2
CONECT      N1     3 S1   H8   H9
CONECT      N2     3 C1   S1   H10
CONECT      S2     4 C8   C9   O3   O4
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H10    1 N2
END   
HET    5WM             27
HETNAM     5WM 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-ben
HETNAM   2 5WM zothiophene
FORMUL      5WM    C9 H10 N2 O4 S2

RESIDUE   5WN     25
CONECT      S1     4 O1   O2   N1   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   H1   H2
CONECT      N2     3 S1   C9   H3
CONECT      S2     2 C1   C4
CONECT      C1     3 S2   C2   H4
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 S2   C3   C8
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C4   C7   H8
CONECT      C9     4 N2   C2   H9   H10
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
END   
HET    5WN             25
HETSYN     5WN JNJ-26990990
HETNAM     5WN 3-[(sulfamoylamino)methyl]-1-benzothiophene
FORMUL      5WN    C9 H10 N2 O2 S2

RESIDUE   5WO     45
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   H3   C13
CONECT      N7     3 C5   C8   H5
CONECT      N9     2 C4   C8
CONECT      H1     1 C8
CONECT      H2     1 C2
CONECT      H3     1 N6
CONECT      H5     1 N7
CONECT      C3     3 C7   C12  C13
CONECT      C7     3 C3   H7   C19
CONECT      C10    3 C11  H9   C19
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C3   C11  H11
CONECT      C13    3 N6   C3   O1
CONECT      H7     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      C1     3 C14  C18  C19
CONECT      C14    3 C1   C23  H12
CONECT      C16    3 C17  C23  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C1   C17  H15
CONECT      C19    3 C7   C10  C1
CONECT      N2     3 C9   C22  C23
CONECT      C9     3 N2   C20  H20
CONECT      C20    3 C9   C21  H8
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 N2   C21  H18
CONECT      C23    3 C14  C16  N2
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H8     1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H20    1 C9
CONECT      O1     1 C13
END   
HET    5WO             45
HETNAM     5WO ~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamid
HETNAM   2 5WO e
FORMUL      5WO    C22 H16 N6 O1

RESIDUE   5WP    131
CONECT      CBC    4 CBA  NCH  H1   H2
CONECT      CBA    4 CBC  NCG  H3   H4
CONECT      NCG    3 CBA  CAJ  CBB
CONECT      CAJ    4 NCG  H6   H7   H8
CONECT      CBB    4 NCG  CBD  H9   H10
CONECT      CBD    4 CBB  NCH  H11  H12
CONECT      NCH    3 CBC  CBD  NBE
CONECT      NBE    3 NCH  CAY  H13
CONECT      CAY    4 NBE  CBQ  H14  H15
CONECT      CBQ    3 CAY  CAZ  CBT
CONECT      CAZ    3 CBQ  CBW  H16
CONECT      CBW    3 CAZ  CBV  CBX
CONECT      CBV    3 CBW  CBO  CBU
CONECT      CBO    4 CBV  OAM  OBI  H17
CONECT      OAM    2 CBO  H18
CONECT      OBI    2 CBO  CAU
CONECT      CAU    3 OBI  CAX  H19
CONECT      CAX    3 CAU  CCC  H20
CONECT      CCC    4 CAX  OBH  CBZ  H21
CONECT      OBH    2 CCC  CAB
CONECT      CAB    4 OBH  H22  H23  H24
CONECT      CBZ    4 CCC  CAG  CCE  H25
CONECT      CAG    4 CBZ  H26  H27  H28
CONECT      CCE    4 CBZ  OBJ  CCA  H29
CONECT      OBJ    2 CCE  CBL
CONECT      CBL    4 OBJ  OAK  CAC  H30
CONECT      OAK    2 CBL  H31
CONECT      CAC    4 CBL  H32  H33  H34
CONECT      CCA    4 CCE  CAH  CCD  H35
CONECT      CAH    4 CCA  H36  H37  H38
CONECT      CCD    4 CCA  OAQ  CCB  H39
CONECT      OAQ    2 CCD  H40
CONECT      CCB    4 CCD  CAI  CCF  H41
CONECT      CAI    4 CCB  H42  H43  H44
CONECT      CCF    4 CCB  OBK  CBY  H45
CONECT      OBK    2 CCF  PCI
CONECT      PCI    4 OBK  OAR  OAS  OAN
CONECT      OAR    2 PCI  H46
CONECT      OAS    1 PCI
CONECT      OAN    2 PCI  H47
CONECT      CBY    4 CCF  CAF  CAW  H48
CONECT      CAF    4 CBY  H49  H50  H51
CONECT      CAW    3 CBY  CAT  H52
CONECT      CAT    3 CAW  CAV  H53
CONECT      CAV    4 CAT  CBM  H54  H55
CONECT      CBM    4 CAV  CAD  CBN  H56
CONECT      CAD    4 CBM  H57  H58  H59
CONECT      CBN    3 CBM  OAL  NBF
CONECT      OAL    1 CBN
CONECT      NBF    3 CBN  CBT  H60
CONECT      CBT    3 CBQ  NBF  CBS
CONECT      CBS    3 CBT  OAP  CBX
CONECT      OAP    2 CBS  H61
CONECT      CBX    3 CBW  CBS  CBR
CONECT      CBR    3 CBX  OAO  CBP
CONECT      OAO    2 CBR  H62
CONECT      CBP    3 CBR  CAE  CBU
CONECT      CAE    4 CBP  H63  H64  H65
CONECT      CBU    3 CBV  CBP  OBG
CONECT      OBG    2 CBU  CAA
CONECT      CAS    4 CAA  H66  H67  H68
CONECT      CAA    4 OBG  CAS  H69  H70
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CBB
CONECT      H10    1 CBB
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 NBE
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAZ
CONECT      H17    1 CBO
CONECT      H18    1 OAM
CONECT      H19    1 CAU
CONECT      H20    1 CAX
CONECT      H21    1 CCC
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CBZ
CONECT      H26    1 CAG
CONECT      H27    1 CAG
CONECT      H28    1 CAG
CONECT      H29    1 CCE
CONECT      H30    1 CBL
CONECT      H31    1 OAK
CONECT      H32    1 CAC
CONECT      H33    1 CAC
CONECT      H34    1 CAC
CONECT      H35    1 CCA
CONECT      H36    1 CAH
CONECT      H37    1 CAH
CONECT      H38    1 CAH
CONECT      H39    1 CCD
CONECT      H40    1 OAQ
CONECT      H41    1 CCB
CONECT      H42    1 CAI
CONECT      H43    1 CAI
CONECT      H44    1 CAI
CONECT      H45    1 CCF
xxCONECT      H46    1 OAR
xxCONECT      H47    1 OAN
CONECT      H48    1 CBY
CONECT      H49    1 CAF
CONECT      H50    1 CAF
CONECT      H51    1 CAF
CONECT      H52    1 CAW
CONECT      H53    1 CAT
CONECT      H54    1 CAV
CONECT      H55    1 CAV
CONECT      H56    1 CBM
CONECT      H57    1 CAD
CONECT      H58    1 CAD
CONECT      H59    1 CAD
CONECT      H60    1 NBF
CONECT      H61    1 OAP
CONECT      H62    1 OAO
CONECT      H63    1 CAE
CONECT      H64    1 CAE
CONECT      H65    1 CAE
CONECT      H66    1 CAS
CONECT      H67    1 CAS
CONECT      H68    1 CAS
CONECT      H69    1 CAA
CONECT      H70    1 CAA
END   
HET    5WP            131
HETNAM     5WP Rifampin-phosphate
FORMUL      5WP    C43 H69 N4 O14 P1

RESIDUE   5WQ    122
CONECT      CBC    4 CBA  NCF  H1   H2
CONECT      CBA    4 CBC  NCE  H3   H4
CONECT      NCE    3 CBA  CAK  CBB
CONECT      CAK    4 NCE  H6   H7   H8
CONECT      CBB    4 NCE  CBD  H9   H10
CONECT      CBD    4 CBB  NCF  H11  H12
CONECT      NCF    3 CBC  CBD  NBE
CONECT      NBE    3 NCF  CAW  H13
CONECT      CAW    4 NBE  CBO  H14  H15
CONECT      CBO    3 CAW  CAX  CBR
CONECT      CAX    3 CBO  CBU  H16
CONECT      CBU    3 CAX  CBT  CBV
CONECT      CBT    3 CBU  CBM  CBS
CONECT      CBM    4 CBT  OAM  OBG  H17
CONECT      OAM    2 CBM  H18
CONECT      OBG    2 CBM  CAS
CONECT      CAS    3 OBG  CAV  H19
CONECT      CAV    3 CAS  CCA  H20
CONECT      CCA    4 CAV  OAZ  CBY  H21
CONECT      OAZ    2 CCA  CAC
CONECT      CAC    4 OAZ  H22  H23  H24
CONECT      CBY    4 CCA  CAI  CCD  H25
CONECT      CAI    4 CBY  H26  H27  H28
CONECT      CCD    4 CBY  OBI  CBZ  H29
CONECT      OBI    2 CCD  CBJ
CONECT      CBJ    3 OBI  CAD  OAA
CONECT      CAD    4 CBJ  H30  H31  H32
CONECT      OAA    1 CBJ
CONECT      CBZ    4 CCD  CAJ  CCC  H33
CONECT      CAJ    4 CBZ  H34  H35  H36
CONECT      CCC    4 CBZ  OAQ  CBX  H37
CONECT      OAQ    2 CCC  H38
CONECT      CBX    4 CCC  CAH  CCB  H39
CONECT      CAH    4 CBX  H40  H41  H42
CONECT      CCB    3 CBX  OAP  CBW
CONECT      OAP    1 CCB
CONECT      CBW    4 CCB  CAG  CAU  H43
CONECT      CAG    4 CBW  H44  H45  H46
CONECT      CAU    3 CBW  CAR  H47
CONECT      CAR    3 CAU  CAT  H48
CONECT      CAT    4 CAR  CBK  H49  H50
CONECT      CBK    4 CAT  CAE  CBL  H51
CONECT      CAE    4 CBK  H52  H53  H54
CONECT      CBL    3 CBK  OAL  NBF
CONECT      OAL    1 CBL
CONECT      NBF    3 CBL  CBR  H55
CONECT      CBR    3 CBO  NBF  CBQ
CONECT      CBQ    3 CBR  OAO  CBV
CONECT      OAO    2 CBQ  H56
CONECT      CBV    3 CBU  CBQ  CBP
CONECT      CBP    3 CBV  OAN  CBN
CONECT      OAN    2 CBP  H57
CONECT      CBN    3 CBP  CAF  CBS
CONECT      CAF    4 CBN  H58  H59  H60
CONECT      CBS    3 CBT  CBN  OBH
CONECT      OBH    2 CBS  CAY
CONECT      CAY    4 OBH  CAB  H61  H62
CONECT      CAB    4 CAY  H63  H64  H65
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CBB
CONECT      H10    1 CBB
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 NBE
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CBM
CONECT      H18    1 OAM
CONECT      H19    1 CAS
CONECT      H20    1 CAV
CONECT      H21    1 CCA
CONECT      H22    1 CAC
CONECT      H23    1 CAC
CONECT      H24    1 CAC
CONECT      H25    1 CBY
CONECT      H26    1 CAI
CONECT      H27    1 CAI
CONECT      H28    1 CAI
CONECT      H29    1 CCD
CONECT      H30    1 CAD
CONECT      H31    1 CAD
CONECT      H32    1 CAD
CONECT      H33    1 CBZ
CONECT      H34    1 CAJ
CONECT      H35    1 CAJ
CONECT      H36    1 CAJ
CONECT      H37    1 CCC
CONECT      H38    1 OAQ
CONECT      H39    1 CBX
CONECT      H40    1 CAH
CONECT      H41    1 CAH
CONECT      H42    1 CAH
CONECT      H43    1 CBW
CONECT      H44    1 CAG
CONECT      H45    1 CAG
CONECT      H46    1 CAG
CONECT      H47    1 CAU
CONECT      H48    1 CAR
CONECT      H49    1 CAT
CONECT      H50    1 CAT
CONECT      H51    1 CBK
CONECT      H52    1 CAE
CONECT      H53    1 CAE
CONECT      H54    1 CAE
CONECT      H55    1 NBF
CONECT      H56    1 OAO
CONECT      H57    1 OAN
CONECT      H58    1 CAF
CONECT      H59    1 CAF
CONECT      H60    1 CAF
CONECT      H61    1 CAY
CONECT      H62    1 CAY
CONECT      H63    1 CAB
CONECT      H64    1 CAB
CONECT      H65    1 CAB
END   
HET    5WQ            122
HETNAM     5WQ Rifampin
FORMUL      5WQ    C43 H64 N4 O11

RESIDUE   5WR     69
CONECT      CAA    3 CAF  NAB  H1
CONECT      CAC    3 NAB  NAD  H2
CONECT      CAE    3 CAF  NAD  H3
CONECT      CAF    3 CAA  CAE  NAG
CONECT      CAH    4 CAI  NAG  H4   H5
CONECT      CAI    3 CAH  CAJ  CAM
CONECT      CAJ    3 CAI  CAK  CAP
CONECT      CAK    4 CAJ  CAL  CBI  H6
CONECT      CAL    4 CAK  NAG  H7   H8
CONECT      CAM    3 CAI  CAN  H9
CONECT      CAN    3 CAM  CAO  CAQ
CONECT      CAO    3 CAN  CAP  H10
CONECT      CAP    3 CAJ  CAO  H11
CONECT      CAQ    3 CAN  NAR  OBH
CONECT      CAS    3 CAT  CAX  NAR
CONECT      CAT    3 CAS  CAU  H12
CONECT      CAU    3 CAT  CAV  CAY
CONECT      CAV    3 CAU  CAW  H13
CONECT      CAW    3 CAV  CAX  CAZ
CONECT      CAX    3 CAS  CAW  H14
CONECT      CAY    4 CAU  F01  F02  F03
CONECT      CAZ    4 CAW  NBA  H15  H16
CONECT      NAB    2 CAA  CAC
CONECT      NAD    2 CAC  CAE
CONECT      NAG    3 CAF  CAH  CAL
CONECT      NAR    3 CAQ  CAS  H17
CONECT      CBB    4 CBC  NBA  H18  H19
CONECT      CBC    4 CBB  NBD  H20  H21
CONECT      CBE    4 CBF  NBD  H22  H23
CONECT      CBF    4 CBE  NBA  H24  H25
CONECT      CBG    4 NBD  H26  H27  H28
CONECT      CBI    4 CAK  H29  H30  H31
CONECT      NBA    3 CAZ  CBB  CBF
CONECT      NBD    3 CBC  CBE  CBG
CONECT      OBH    1 CAQ
CONECT      F01    1 CAY
CONECT      F02    1 CAY
CONECT      F03    1 CAY
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAE
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAO
CONECT      H11    1 CAP
CONECT      H12    1 CAT
CONECT      H13    1 CAV
CONECT      H14    1 CAX
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 NAR
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CBE
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBF
CONECT      H26    1 CBG
CONECT      H27    1 CBG
CONECT      H28    1 CBG
CONECT      H29    1 CBI
CONECT      H30    1 CBI
CONECT      H31    1 CBI
END   
HET    5WR             69
HETNAM     5WR (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methy
HETNAM   2 5WR l]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihy
HETNAM   3 5WR dro-1~{H}-isoquinoline-7-carboxamide
FORMUL      5WR    C28 H31 F3 N6 O1

RESIDUE   5WS     32
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    3 CAA  CAI  CAO
CONECT      CAI    3 CAL  CAN  H4
CONECT      CAN    3 CAI  OAD  NAQ
CONECT      OAD    1 CAN
CONECT      NAQ    3 CAN  CAB  CAP
CONECT      CAB    4 NAQ  H5   H6   H7
CONECT      CAP    3 NAQ  CAJ  CAO
CONECT      CAJ    3 CAP  CAM  H8
CONECT      CAO    3 CAL  CAP  CAH
CONECT      CAH    3 CAO  CAG  H9
CONECT      CAG    3 CAH  CAM  H10
CONECT      CAM    3 CAJ  CAG  NAK
CONECT      NAK    3 CAM  SAR  H11
CONECT      SAR    4 NAK  OAE  OAF  CAC
CONECT      OAE    1 SAR
CONECT      OAF    1 SAR
CONECT      CAC    4 SAR  H12  H13  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 NAK
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
END   
HET    5WS             32
HETNAM     5WS ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methan
HETNAM   2 5WS esulfonamide
FORMUL      5WS    C12 H14 N2 O3 S1

RESIDUE   5WT     31
CONECT      CAB    4 CAM  H1   H2   H3
CONECT      CAM    3 CAB  CAH  CAO
CONECT      CAH    3 CAM  CAN  H4
CONECT      CAN    3 CAH  OAE  NAQ
CONECT      OAE    1 CAN
CONECT      NAQ    3 CAN  CAC  CAP
CONECT      CAC    4 NAQ  H5   H6   H7
CONECT      CAP    3 NAQ  CAI  CAO
CONECT      CAI    3 CAP  CAL  H8
CONECT      CAO    3 CAM  CAP  CAG
CONECT      CAG    3 CAO  CAF  H9
CONECT      CAF    3 CAG  CAL  H10
CONECT      CAL    3 CAI  CAF  NAJ
CONECT      NAJ    3 CAL  CAK  H11
CONECT      CAK    3 NAJ  OAD  CAA
CONECT      OAD    1 CAK
CONECT      CAA    4 CAK  H12  H13  H14
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAH
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 NAJ
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
END   
HET    5WT             31
HETNAM     5WT ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethana
HETNAM   2 5WT mide
FORMUL      5WT    C13 H14 N2 O2

RESIDUE   5WU     28
CONECT      C4     3 C5   N1   C9
CONECT      C5     3 C4   C6   C1
CONECT      C6     3 C5   C7   O1
CONECT      N1     3 C4   N    C2
CONECT      C7     4 C6   C8   H1   H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     4 C4   C8   H5   H6
CONECT      O1     1 C6
CONECT      C1     3 C5   C    N
CONECT      C      4 C1   H7   H8   H9
CONECT      N      2 N1   C1
CONECT      C2     4 N1   C3   H10  H11
CONECT      C3     4 C2   O    H12  H13
CONECT      O      2 C3   H14
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 O
END   
HET    5WU             28
HETNAM     5WU 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4
HETNAM   2 5WU -one
FORMUL      5WU    C10 H14 N2 O2

RESIDUE   5WV     20
CONECT      OAB    1 CAH
CONECT      CAH    3 OAB  CAJ  NAK
CONECT      CAJ    3 CAH  CAF  CAI
CONECT      CAF    3 CAJ  CAD  H1
CONECT      CAD    3 CAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAI  H4
CONECT      CAI    3 CAJ  CAE  CAG
CONECT      CAG    4 CAI  NAK  H5   H6
CONECT      NAK    3 CAH  CAG  CAA
CONECT      CAA    4 NAK  H7   H8   H9
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
END   
HET    5WV             20
HETNAM     5WV 2-methyl-3~{H}-isoindol-1-one
FORMUL      5WV    C9 H9 N1 O1

RESIDUE   5WW     34
CONECT      CAT    4 OAR HAT1 HAT2 HAT3
CONECT      OAR    2 CAT  CAP
CONECT      CAP    3 OAR  CAQ  CAO
CONECT      CAQ    3 CAP  CAM  HAQ
CONECT      CAM    3 CAQ  CAL  HAM
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAL  HAN
CONECT      CAL    3 CAM  CAN  CAI
CONECT      CAI    3 CAL  CAH  NAJ
CONECT      CAH    3 CAI  CAE  HAH
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  NAS  CAC
CONECT      NAS    3 CAD HAS1 HAS2
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  CAG
CONECT      CAG    3 CAF  OAK  NAJ
CONECT      OAK    1 CAG
CONECT      NAJ    3 CAI  CAG  HAJ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAJ    1 NAJ
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
END   
HET    5WW             34
HETNAM     5WW 5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
FORMUL      5WW    C16 H14 N2 O2

RESIDUE   5WX     20
CONECT      CAA    4 OAG  H1   H2   H3
CONECT      OAG    2 CAA  CAJ
CONECT      CAJ    3 OAG  CAL  CAD
CONECT      CAL    3 CAJ  CAI  CAK
CONECT      CAI    3 CAL  NAB  NAF
CONECT      NAB    3 CAI  H4   H5
CONECT      NAF    2 CAI  OAH
CONECT      OAH    2 NAF  CAK
CONECT      CAK    3 CAL  OAH  CAE
CONECT      CAE    3 CAK  CAC  H6
CONECT      CAC    3 CAE  CAD  H7
CONECT      CAD    3 CAJ  CAC  H8
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAB
CONECT      H5     1 NAB
CONECT      H6     1 CAE
CONECT      H7     1 CAC
CONECT      H8     1 CAD
END   
HET    5WX             20
HETNAM     5WX 4-methoxy-1,2-benzoxazol-3-amine
FORMUL      5WX    C8 H8 N2 O2

RESIDUE   5WY     22
CONECT      CAE    3 CAC  CAL  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  CAK  H3
CONECT      CAK    3 CAD  OAH  CAM
CONECT      OAH    2 CAK  CAF
CONECT      CAF    4 OAH  CAG  H4   H5
CONECT      CAG    4 CAF  OAI  H6   H7
CONECT      OAI    2 CAG  CAM
CONECT      CAM    3 CAK  OAI  CAL
CONECT      CAL    3 CAE  CAM  CAJ
CONECT      CAJ    3 CAL  OAB  NAA
CONECT      OAB    1 CAJ
CONECT      NAA    3 CAJ  H8   H9
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 NAA
CONECT      H9     1 NAA
END   
HET    5WY             22
HETNAM     5WY 2,3-dihydro-1,4-benzodioxine-5-carboxamide
FORMUL      5WY    C9 H9 N1 O3

RESIDUE   5WZ     28
CONECT      C4     4 C3   C    H1   H2
CONECT      C5     3 C6   N1   O
CONECT      C6     4 C5   C7   C8   H3
CONECT      N1     3 C5   C2   C3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C6   C7   H6   H7
CONECT      O      1 C5
CONECT      C2     4 N1   C1   H8   H9
CONECT      C1     4 C2   C    H10  H11
CONECT      C3     4 C4   N1   H12  H13
CONECT      C      4 C4   C1   N    H14
CONECT      N      3 C    H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C
CONECT      H15    1 N
CONECT      H16    1 N
END   
HET    5WZ             28
HETNAM     5WZ (4-azanylpiperidin-1-yl)-cyclopropyl-methanone
FORMUL      5WZ    C9 H16 N2 O1

RESIDUE    5X     45
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14 H11A  H12
CONECT      C2     3 C1   C3   C4
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      C3     3 C2   C5   H3
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 C3   C6   C8
CONECT      C6     3 C5   C11  H6
CONECT      C8     3 C5   C10  H8
CONECT      C10    3 C8   C13  H10
CONECT      C11    3 C6   C13  H11
CONECT      C13    3 C10  C11  H13
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    5X              45
HETNAM     5X  5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-
HETNAM   2 5X  4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5X     C19 H18 N2 O3 S3

RESIDUE   5X0     52
CONECT      CAN    4 CAL  CBB  H1   H2
CONECT      CAL    4 CAN  OAS  H3   H4
CONECT      OAS    2 CAL  CAM
CONECT      CAM    4 OAS  CAO  H5   H6
CONECT      CAO    4 CAM  CBB  H7   H8
CONECT      CBB    4 CAN  CAO  OAU  H9
CONECT      OAU    2 CBB  CAZ
CONECT      CAZ    3 OAU  CBA  CAJ
CONECT      CBA    3 CAZ  CAK  CAW
CONECT      CAK    3 CBA  CAY  H10
CONECT      CAW    3 CBA  OAC  NAQ
CONECT      OAC    1 CAW
CONECT      NAQ    3 CAW  CAA  H11
CONECT      CAA    4 NAQ  H12  H13  H14
CONECT      CAJ    3 CAZ  CAI  H15
CONECT      CAI    3 CAJ  CAY  H16
CONECT      CAY    3 CAK  CAI  OAT
CONECT      OAT    2 CAY  CAP
CONECT      CAP    4 OAT  CAV  H17  H18
CONECT      CAV    3 CAP  OAB  NAR
CONECT      OAB    1 CAV
CONECT      NAR    3 CAV  CAX  H19
CONECT      CAX    3 NAR  CAG  CAH
CONECT      CAG    3 CAX  CAE  H20
CONECT      CAE    3 CAG  CAD  H21
CONECT      CAD    3 CAE  CAF  H22
CONECT      CAF    3 CAD  CAH  H23
CONECT      CAH    3 CAX  CAF  H24
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CBB
CONECT      H10    1 CAK
CONECT      H11    1 NAQ
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAJ
CONECT      H16    1 CAI
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 NAR
CONECT      H20    1 CAG
CONECT      H21    1 CAE
CONECT      H22    1 CAD
CONECT      H23    1 CAF
CONECT      H24    1 CAH
END   
HET    5X0             52
HETNAM     5X0 ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-pheny
HETNAM   2 5X0 lazanyl-ethoxy)benzamide
FORMUL      5X0    C21 H24 N2 O5

RESIDUE   5X1     69
CONECT      CAA    4 CAY  F01  F02  F03
CONECT      CAB    4 CBF  H1   H2   H3
CONECT      CAC    4 NBG  H4   H5   H6
CONECT      CAE    3 CAF  CBA  H7
CONECT      CAF    3 CAE  CBE  H8
CONECT      CAG    3 NAU  NAV  H9
CONECT      CAH    3 NAU  CBD  H10
CONECT      CAI    3 NAV  CBD  H11
CONECT      CAJ    3 CAY  CAZ  H12
CONECT      CAK    3 CAY  CBB  H13
CONECT      CAL    3 CAZ  CBB  H14
CONECT      CAM    3 CBA  CBC  H15
CONECT      CAN    4 CAP  NBG  H16  H17
CONECT      CAO    4 CAQ  NBG  H18  H19
CONECT      CAP    4 CAN  NBH  H20  H21
CONECT      CAQ    4 CAO  NBH  H22  H23
CONECT      CAR    4 CAZ  NBH  H24  H25
CONECT      CAS    4 CBC  NBI  H26  H27
CONECT      CAT    4 CBF  NBI  H28  H29
CONECT      CAX    3 NAW  OAD  CBB
CONECT      CAY    3 CAA  CAJ  CAK
CONECT      CAZ    3 CAJ  CAL  CAR
CONECT      NAU    2 CAG  CAH
CONECT      NAV    2 CAG  CAI
CONECT      NAW    3 CAX  CBA  H30
CONECT      OAD    1 CAX
CONECT      CBA    3 CAE  CAM  NAW
CONECT      CBB    3 CAK  CAL  CAX
CONECT      CBC    3 CAM  CAS  CBE
CONECT      CBD    3 CAH  CAI  NBI
CONECT      CBE    3 CAF  CBC  CBF
CONECT      CBF    4 CAB  CAT  CBE  H31
CONECT      NBG    3 CAC  CAN  CAO
CONECT      NBH    3 CAP  CAQ  CAR
CONECT      NBI    3 CAS  CAT  CBD
CONECT      F01    1 CAA
CONECT      F02    1 CAA
CONECT      F03    1 CAA
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      H30    1 NAW
CONECT      H31    1 CBF
END   
HET    5X1             69
HETNAM     5X1 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-meth
HETNAM   2 5X1 yl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]
HETNAM   3 5X1 -5-(trifluoromethyl)benzamide
FORMUL      5X1    C28 H31 F3 N6 O1

RESIDUE   5X2     59
CONECT      C10    4 C09  O11  H1   H2
CONECT      C17    4 C16  H3   H4   H5
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  C14
CONECT      C22    4 C21  H7   H8   H9
CONECT      C01    3 C02  C06  N13
CONECT      C02    3 C01  C03  H10
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  C12
CONECT      C08    4 C07  C09  H14  H15
CONECT      C09    4 C10  C08  H16  H17
CONECT      O11    2 C10  C19
CONECT      C12    3 C07  N13  C23
CONECT      N13    3 C01  C12  H18
CONECT      C14    3 C21  CL1  C16
CONECT      CL1    1 C14
CONECT      C16    3 C17  C14  C18
CONECT      C18    3 C16  C19  H19
CONECT      C19    3 C20  O11  C18
CONECT      C23    3 C12  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  S26  H20
CONECT      S26    4 N25  O27  O28  C32
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    3 C30  C34  H21
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 S26  C31  C33
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C29  C33  H25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 N13
CONECT      H19    1 C18
CONECT      H20    1 N25
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C33
CONECT      H25    1 C34
END   
HET    5X2             59
HETNAM     5X2 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(ph
HETNAM   2 5X2 enylsulfonyl)-1~{H}-indole-2-carboxamide
FORMUL      5X2    C26 H25 Cl1 N2 O4 S1

RESIDUE   5X3     72
CONECT      C10    3 N09  C11  O41
CONECT      N12    3 C13  C11  H1
CONECT      C13    3 N12  C14  C19
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C16  CL2  C19
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  N23
CONECT      C22    4 C21  H3   H4   H5
CONECT      C26    4 C25  H6   H7   H8
CONECT      C28    4 C27  C29  H9   H10
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O44
CONECT      C03    3 C02  C04  O43
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  S07  O43
CONECT      S07    4 C06  O08  N09  O42
CONECT      O08    1 S07
CONECT      N09    3 C10  S07  H13
CONECT      C11    3 C10  N12  C27
CONECT      C14    3 C13  C15  C27
CONECT      C16    3 C15  C17  H14
CONECT      CL2    1 C17
CONECT      C19    3 C13  C17  C20
CONECT      N23    3 C21  N24  H15
CONECT      N24    2 N23  C25
CONECT      C25    3 C20  C26  N24
CONECT      C27    3 C28  C11  C14
CONECT      C29    4 C28  C30  H16  H17
CONECT      C30    4 C29  O31  H18  H19
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  C33  C36
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  C35  C39
CONECT      C35    4 C34  H21  H22  H23
CONECT      C36    3 C32  C37  H24
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37  H25  H26  H27
CONECT      C39    3 C34  C37  CL
CONECT      CL     1 C39
CONECT      O41    1 C10
CONECT      O42    1 S07
CONECT      O43    2 C03  C06
CONECT      O44    2 C02  H28
CONECT      H1     1 N12
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 N09
CONECT      H14    1 C16
CONECT      H15    1 N23
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 O44
END   
HET    5X3             72
HETNAM     5X3 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)
HETNAM   2 5X3 propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol
HETNAM   3 5X3 -2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
FORMUL      5X3    C30 H28 Cl2 N4 O7 S1

RESIDUE   5X4     61
CONECT      C11    3 C12  N10  O22
CONECT      C12    3 C11  C13  C21
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C17  C21
CONECT      C17    4 C16  F18  F19  F20
CONECT      C21    3 C12  C16  H4
CONECT      C24    4 C25  N08  C34  H5
CONECT      C25    4 C24  C26  H6   H7
CONECT      C26    4 C25  C27  H8   H9
CONECT      C27    4 C26  C28  H10  H11
CONECT      C28    4 C27  N29  H12  H13
CONECT      C30    3 N29  C31  O33
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C05  H18
CONECT      C05    3 C04  C06  H19
CONECT      C06    3 C05  C07  N23
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C24  C07  C09
CONECT      C09    3 N08  N10  N23
CONECT      N10    3 C11  C09  H20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      O22    1 C11
CONECT      N23    2 C06  C09
CONECT      N29    3 C28  C30  C34
CONECT      C31    4 C30  C32  H21  H22
CONECT      C32    4 C31  H23  H24  H25
CONECT      O33    1 C30
CONECT      C34    4 C24  N29  H26  H27
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 N10
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C34
CONECT      H27    1 C34
END   
HET    5X4             61
HETNAM     5X4 ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzim
HETNAM   2 5X4 idazol-2-yl]-3-(trifluoromethyl)benzamide
FORMUL      5X4    C25 H27 F3 N4 O2

RESIDUE   5X8     43
CONECT      N1     2 C2   C6
CONECT      C5     3 C6   C4   N7
CONECT      C8     3 N9   N7   H1
CONECT      C2     3 N1   N3   H2
CONECT      C6     3 N1   C5   N6
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      O      2 C    H3
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   H4
CONECT      N      3 CA   H5   H6
CONECT      CB     4 CA   SG   H8   H9
CONECT      SG     2 CB   C5'
CONECT      C5'    4 SG   C4'  H10  H11
CONECT      C4'    4 C5'  O4'  C3'  H12
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      C2'    4 C3'  O2'  C1'  H15
CONECT      O2'    2 C2'  H16
CONECT      C1'    4 O4'  C2'  N9   H17
CONECT      N9     3 C8   C4   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H18  H19
CONECT      H1     1 C8
CONECT      H2     1 C2
CONECT      H3     1 O
CONECT      H4     1 CA
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 C4'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C1'
CONECT      H18    1 N6
CONECT      H19    1 N6
END   
HET    5X8             43
HETNAM     5X8 S-adenosyl-L-cysteine
FORMUL      5X8    C13 H18 N6 O5 S1

RESIDUE   5X9     58
CONECT      C1     4 N2   H38  H39  H37
CONECT      C3     4 N2   H41  H42  H40
CONECT      C6     3 C7   C11  C4
CONECT      C7     3 C6   C8   H43
CONECT      C8     3 C7   C9   H44
CONECT      C10    3 C11  C12  C9
CONECT      C11    3 C6   C10  H46
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H47
CONECT      C14    3 C13  C15  H48
CONECT      C15    3 C14  C16  H49
CONECT      C16    3 C15  N18  C17
CONECT      N18    3 C16  C25  N19
CONECT      C21    3 C22  C25  C20
CONECT      C22    3 C21  O23  O24
CONECT      C25    3 N18  C21  C26
CONECT      C26    4 C25  C27  C28  H35
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C26  C27  C29  H36
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 C6   N2   O5
CONECT      O5     1 C4
CONECT      C9     3 C8   C10  H45
CONECT      C17    3 C12  C16  H50
CONECT      N19    2 N18  C20
CONECT      C20    3 C21  N19  H51
CONECT      O23    2 C22  H1
CONECT      O24    1 C22
CONECT      C29    3 C28  C30  N34
CONECT      C30    3 C29  N31  H54
CONECT      N31    3 C30  C32  N33
CONECT      C32    4 N31  H56  H57  H55
CONECT      N33    2 N31  N34
CONECT      N34    2 C29  N33
CONECT      H38    1 C1
CONECT      H39    1 C1
CONECT      H37    1 C1
CONECT      H41    1 C3
CONECT      H42    1 C3
CONECT      H40    1 C3
CONECT      H43    1 C7
CONECT      H44    1 C8
CONECT      H46    1 C11
CONECT      H47    1 C13
CONECT      H48    1 C14
CONECT      H49    1 C15
CONECT      H35    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H36    1 C28
CONECT      H45    1 C9
CONECT      H50    1 C17
CONECT      H51    1 C20
CONECT      H1     1 O23
CONECT      H54    1 C30
CONECT      H56    1 C32
CONECT      H57    1 C32
CONECT      H55    1 C32
END   
HET    5X9             58
HETNAM     5X9 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{
HETNAM   2 5X9 R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole
HETNAM   3 5X9 -4-carboxylic acid
FORMUL      5X9    C25 H24 N6 O3

RESIDUE   5XA     21
CONECT      O8     2 N7   H1
CONECT      N7     3 O8   C6   H2
CONECT      C6     3 N7   O9   C5
CONECT      O9     1 C6
CONECT      C5     4 C6   C4   H3   H4
CONECT      C4     4 C5   C3   H5   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C2     4 C3   N1   H9   H10
CONECT      N1     3 C2   H11  H12
CONECT      H1     1 O8
CONECT      H2     1 N7
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N1
CONECT      H12    1 N1
END   
HET    5XA             21
HETNAM     5XA 5-amino-N-hydroxypentanamide
FORMUL      5XA    C5 H12 N2 O2

RESIDUE   5XB     18
CONECT      C2     4 S1   C2A  N3   H1
CONECT      C4     4 C5   C4A  N3   H2
CONECT      C5     4 C4   S1   H3   H4
CONECT      S1     2 C2   C5
CONECT      O41    2 C4A  H5
CONECT      C4A    3 C4   O41  O42
CONECT      O42    1 C4A
CONECT      C2A    3 C2   O21  O22
CONECT      O21    2 C2A  H6
CONECT      O22    1 C2A
CONECT      N3     3 C2   C4   H7
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 O41
CONECT      H6     1 O21
CONECT      H7     1 N3
END   
HET    5XB             18
HETNAM     5XB (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
FORMUL      5XB    C5 H7 N1 O4 S1

RESIDUE   5XC     17
CONECT      O01    2 C04  C07
CONECT      O02    2 C05  C07
CONECT      O03    1 C11
CONECT      C04    3 O01  C05  C06
CONECT      C05    3 O02  C04  C08
CONECT      C06    3 C04  C09  H2
CONECT      C07    4 O01  O02  H3   H1
CONECT      C08    3 C05  C10  H4
CONECT      C09    3 C06  C10  C11
CONECT      C10    3 C08  C09  H5
CONECT      C11    3 O03  C09  H6
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H1     1 C07
END   
HET    5XC             17
HETNAM     5XC 1,3-benzodioxole-5-carbaldehyde
FORMUL      5XC    C8 H6 O3

RESIDUE   5XD     47
CONECT      CAA    4 CAN  H1   H2   H3
CONECT      CAN    4 CAA  CAQ  H4   H5
CONECT      CAQ    3 CAN  CAI  CAH
CONECT      CAI    3 CAQ  CAK  H6
CONECT      CAK    3 CAI  CAR  H7
CONECT      CAH    3 CAQ  CAJ  H8
CONECT      CAJ    3 CAH  CAR  H9
CONECT      CAR    3 CAK  CAJ  SAZ
CONECT      SAZ    4 CAR  OAF  OAG  NAO
CONECT      OAF    1 SAZ
CONECT      OAG    1 SAZ
CONECT      NAO    3 SAZ  CAS  H10
CONECT      CAS    3 NAO  CAL  CAT
CONECT      CAL    3 CAS  CAV  H11
CONECT      CAV    3 CAL  NAX  CAW
CONECT      NAX    3 CAV  CAC  CAU
CONECT      CAC    4 NAX  H12  H13  H14
CONECT      CAU    3 NAX  OAE  NAY
CONECT      OAE    1 CAU
CONECT      NAY    3 CAU  CAD  CAW
CONECT      CAD    4 NAY  H15  H16  H17
CONECT      CAW    3 CAV  NAY  CAM
CONECT      CAM    3 CAW  CAT  H18
CONECT      CAT    3 CAS  CAM  OAP
CONECT      OAP    2 CAT  CAB
CONECT      CAB    4 OAP  H19  H20  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 NAO
CONECT      H11    1 CAL
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAM
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAB
END   
HET    5XD             47
HETNAM     5XD 4-ethyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-be
HETNAM   2 5XD nzimidazol-5-yl)benzenesulfonamide
FORMUL      5XD    C18 H21 N3 O4 S1

RESIDUE   5XE     44
CONECT      CAZ    4 CAT  H1   H2   H3
CONECT      CAT    3 CAZ  CAU  CAR
CONECT      CAU    3 CAT  CAV  H4
CONECT      CAV    3 CAU  BR   CAW
CONECT      BR     1 CAV
CONECT      CAW    3 CAV  CAX  H5
CONECT      CAX    3 CAW  CAR  H6
CONECT      CAR    3 CAT  CAX  SAA
CONECT      SAA    4 CAR  OAC  OAD  NAB
CONECT      OAC    1 SAA
CONECT      OAD    1 SAA
CONECT      NAB    3 SAA  CAE  H7
CONECT      CAE    3 NAB  CAF  CAJ
CONECT      CAF    3 CAE  CAG  H8
CONECT      CAG    3 CAF  NAL  CAH
CONECT      NAL    3 CAG  CAP  CAM
CONECT      CAP    4 NAL  H9   H10  H11
CONECT      CAM    3 NAL  OAO  NAN
CONECT      OAO    1 CAM
CONECT      NAN    3 CAM  CAQ  CAH
CONECT      CAQ    4 NAN  H12  H13  H14
CONECT      CAH    3 CAG  NAN  CAI
CONECT      CAI    3 CAH  CAJ  H15
CONECT      CAJ    3 CAE  CAI  OAK
CONECT      OAK    2 CAJ  CAS
CONECT      CAS    4 OAK  H16  H17  H18
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAU
CONECT      H5     1 CAW
CONECT      H6     1 CAX
CONECT      H7     1 NAB
CONECT      H8     1 CAF
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAI
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAS
END   
HET    5XE             44
HETNAM     5XE 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene
HETNAM   2 5XE -benzimidazol-5-yl)-2-methyl-benzenesulfonamide
FORMUL      5XE    C17 H18 Br1 N3 O4 S1

RESIDUE   5XF     52
CONECT      CAO    4 CAP  NAN  H1   H2
CONECT      CAP    4 CAO  CAQ  H3   H4
CONECT      CAQ    4 CAP  CAR  H5   H6
CONECT      CAR    4 CAQ  NAN  H7   H8
CONECT      NAN    3 CAO  CAR  CAA
CONECT      CAA    3 NAN  CAB  CAF
CONECT      CAB    3 CAA  CAC  H9
CONECT      CAC    3 CAB  NAH  CAD
CONECT      NAH    3 CAC  CAL  CAI
CONECT      CAL    4 NAH  H10  H11  H12
CONECT      CAI    3 NAH  OAK  NAJ
CONECT      OAK    1 CAI
CONECT      NAJ    3 CAI  CAM  CAD
CONECT      CAM    4 NAJ  H13  H14  H15
CONECT      CAD    3 CAC  NAJ  CAE
CONECT      CAE    3 CAD  CAF  H16
CONECT      CAF    3 CAA  CAE  NAG
CONECT      NAG    3 CAF  CAS  H17
CONECT      CAS    3 NAG  OAU  CAT
CONECT      OAU    1 CAS
CONECT      CAT    3 CAS  CAV  CAZ
CONECT      CAV    3 CAT  CAW  H18
CONECT      CAW    3 CAV  CAX  H19
CONECT      CAX    3 CAW  CAY  H20
CONECT      CAY    3 CAX  CAZ  H21
CONECT      CAZ    3 CAT  CAY  OBA
CONECT      OBA    2 CAZ  CBB
CONECT      CBB    4 OBA  H22  H23  H24
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAB
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAE
CONECT      H17    1 NAG
CONECT      H18    1 CAV
CONECT      H19    1 CAW
CONECT      H20    1 CAX
CONECT      H21    1 CAY
CONECT      H22    1 CBB
CONECT      H23    1 CBB
CONECT      H24    1 CBB
END   
HET    5XF             52
HETNAM     5XF ~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-be
HETNAM   2 5XF nzimidazol-5-yl)-2-methoxy-benzamide
FORMUL      5XF    C21 H24 N4 O3

RESIDUE   5XG     49
CONECT      C2     3 N1   N3   C10
CONECT      C5     3 C6   N4   C10
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H2
CONECT      C11    3 C7   C12  C17
CONECT      C12    3 C11  N13  H3
CONECT      N13    2 C12  C14
CONECT      C15    3 C17  C14  CL1
CONECT      C17    3 C11  C15  N18
CONECT      C19    4 N18  C20  H4   H5
CONECT      C21    4 C27  C20  C22  C25
CONECT      C23    4 C22  N24  H6   H7
CONECT      O26    1 C25
CONECT      C27    4 C21  C28  H8   H9
CONECT      N1     3 C2   H10  H11
CONECT      N3     3 C2   N4   H12
CONECT      N4     2 C5   N3
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C2   C5   C9
CONECT      C14    3 N13  C15  H14
CONECT      CL1    1 C15
CONECT      N18    3 C17  C19  C28
CONECT      C20    4 C19  C21  H15  H16
CONECT      C22    4 C21  C23  H17  H18
CONECT      N24    3 C23  C25  H19
CONECT      C25    3 C21  O26  N24
CONECT      C28    4 C27  N18  H20  H21
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C12
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 N3
CONECT      H13    1 C9
CONECT      H14    1 C14
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 N24
CONECT      H20    1 C28
CONECT      H21    1 C28
END   
HET    5XG             49
HETNAM     5XG 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-
HETNAM   2 5XG 4-yl]-2,8-diazaspiro[4.5]decan-1-one
FORMUL      5XG    C20 H21 Cl1 N6 O1

RESIDUE   5XH     69
CONECT      C1     4 N1   H1   H2   H3
CONECT      C2     4 C3   N1   H4   H5
CONECT      C3     3 C2   C4   H6
CONECT      O1     1 C12
CONECT      O2     1 C5
CONECT      C11    3 N3   N6   N4
CONECT      C12    3 O1   C13  N4
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N5   H9
CONECT      C16    3 C17  C18  N5
CONECT      C17    4 C16  H10  H11  H12
CONECT      C18    3 C13  C16  H13
CONECT      C19    3 C20  C25  N6
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H17  H18  H19
CONECT      C25    3 C19  C23  N3
CONECT      C26    4 N2   C10  H20  H21
CONECT      C27    4 N1   H22  H23  H24
CONECT      C5     3 O2   C4   N2
CONECT      C4     3 C3   C5   H25
CONECT      N1     3 C1   C2   C27
CONECT      N2     3 C26  C5   C6
CONECT      C10    4 C26  C9   N3   H28
CONECT      C9     4 C10  C8   H29  H30
CONECT      C8     4 C9   C7   H31  H32
CONECT      C7     4 C8   C6   H33  H7
CONECT      C6     4 N2   C7   H34  H26
CONECT      N3     3 C11  C25  C10
CONECT      N6     2 C11  C19
CONECT      N4     3 C11  C12  H35
CONECT      N5     2 C15  C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C4
CONECT      H28    1 C10
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C7
CONECT      H34    1 C6
CONECT      H35    1 N4
CONECT      H7     1 C7
CONECT      H26    1 C6
END   
HET    5XH             69
HETNAM     5XH ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan
HETNAM   2 5XH -3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-
HETNAM   3 5XH carboxamide
FORMUL      5XH    C27 H34 N6 O2

RESIDUE   5XI     55
CONECT      C14    4 C15  C18  N3   H1
CONECT      C13    4 C12  C9   H2   H3
CONECT      C12    4 C13  N3   H4   H5
CONECT      C16    4 C15  N4   H6   H7
CONECT      C17    4 C18  N4   H8   H9
CONECT      C19    3 N4   O2   O3
CONECT      C20    4 O3   H10  H11  H12
CONECT      C11    4 C10  N3   H13  H14
CONECT      C8     4 N1   H15  H16  H17
CONECT      C6     3 C5   C1   N2
CONECT      C7     3 N1   N2   O1
CONECT      C2     3 C3   C1   H18
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C5   C3   H19
CONECT      C3     3 C2   C4   H20
CONECT      C1     3 C6   C2   H21
CONECT      C10    4 C11  C9   H22  H23
CONECT      C15    4 C14  C16  H24  H25
CONECT      C18    4 C14  C17  H26  H27
CONECT      C9     4 C13  C10  N2   H28
CONECT      N1     3 C8   C7   C5
CONECT      N2     3 C6   C7   C9
CONECT      N3     3 C14  C12  C11
CONECT      N4     3 C16  C17  C19
CONECT      O1     1 C7
CONECT      O2     1 C19
CONECT      O3     2 C19  C20
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C2
CONECT      H19    1 C4
CONECT      H20    1 C3
CONECT      H21    1 C1
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C9
END   
HET    5XI             55
HETNAM     5XI methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl
HETNAM   2 5XI )piperidin-1-yl]piperidine-1-carboxylate
FORMUL      5XI    C20 H28 N4 O3

RESIDUE   5XJ     47
CONECT      C28    4 N26  H1   H2   H3
CONECT      N26    3 C28  C29  S24
CONECT      C29    4 N26  H4   H5   H6
CONECT      S24    4 N26  O25  O27  N7
CONECT      O25    1 S24
CONECT      O27    1 S24
CONECT      N7     3 S24  C3   H7
CONECT      C3     3 N7   C2   C4
CONECT      C2     3 C3   F31  C1
CONECT      F31    1 C2
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   F30  C1
CONECT      F30    1 C6
CONECT      C1     3 C2   C6   N8
CONECT      N8     3 C1   C9   H10
CONECT      C9     3 N8   N14  C10
CONECT      N14    2 C9   C13
CONECT      C13    3 N14  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C9   C11  C15
CONECT      C15    3 C10  N16  C20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H14
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N21
CONECT      C20    3 C15  C19  N23
CONECT      N23    3 C20  C22  H15
CONECT      C22    3 N23  N21  H16
CONECT      N21    2 C19  C22
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 C29
CONECT      H7     1 N7
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 N8
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C17
CONECT      H15    1 N23
CONECT      H16    1 C22
END   
HET    5XJ             47
HETNAM     5XJ 6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phe
HETNAM   2 5XJ nyl]amino]pyridin-3-yl]-7~{H}-purine
FORMUL      5XJ    C18 H16 F2 N8 O2 S1

RESIDUE   5XK     40
CONECT      C4     4 C3   H1   H2   H3
CONECT      C14    3 C9   C13  C15
CONECT      C5     4 C6   C2   H4   H5
CONECT      C6     3 C5   C7   C16
CONECT      C11    3 C10  C12  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N    H8
CONECT      C9     3 C14  C10  N
CONECT      C10    3 C11  C9   H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C14  C12  CL
CONECT      N1     3 C15  C16  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      CL     1 C13
CONECT      C15    3 C14  N1   O
CONECT      O      1 C15
CONECT      C16    3 C6   N1   N
CONECT      N      3 C8   C9   C16
CONECT      C2     4 C5   C3   C1   H14
CONECT      C1     4 C2   C    H15  H16
CONECT      C      4 C1   H17  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
END   
HET    5XK             40
HETNAM     5XK 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinaz
HETNAM   2 5XK olin-5-one
FORMUL      5XK    C17 H19 Cl1 N2 O1

RESIDUE   5XL     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N1   H2
CONECT      C6     3 C11  C7   N1
CONECT      C11    3 C6   C10  C12
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   CL
CONECT      C12    3 C11  N2   O
CONECT      C13    3 N1   N2   C3
CONECT      N1     3 C5   C6   C13
CONECT      N2     3 C12  C13  H6
CONECT      C3     3 C4   C13  C2
CONECT      CL     1 C10
CONECT      O      1 C12
CONECT      C2     4 C3   N    H7   H8
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H10  H11  H12
CONECT      C      4 N    H13  H14  H15
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 N2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    5XL             33
HETNAM     5XL 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2
HETNAM   2 5XL -a]quinazolin-5-one
FORMUL      5XL    C14 H14 Cl1 N3 O1

RESIDUE   5XM     42
CONECT      CAQ    4 CAR  NAP  H1   H2
CONECT      CAR    4 CAQ  CAS  H3   H4
CONECT      CAS    4 CAR  CAT  H5   H6
CONECT      CAT    4 CAS  CAU  H7   H8
CONECT      CAU    4 CAT  NAP  H9   H10
CONECT      NAP    3 CAQ  CAU  CAO
CONECT      CAO    4 NAP  CAN  H12  H13
CONECT      CAN    4 CAO  CAM  CAH  H14
CONECT      CAM    4 CAN  CAL  H15  H16
CONECT      CAL    4 CAM  NAG  H17  H18
CONECT      NAG    3 CAL  CAH  CAD
CONECT      CAH    3 CAN  NAG  NAI
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  OAK  CAE
CONECT      OAK    1 CAJ
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAD    3 NAG  CAE  CAC
CONECT      CAC    3 CAD  CAB  H19
CONECT      CAB    3 CAC  CAA  H20
CONECT      CAA    3 CAB  CAF  H21
CONECT      CAF    3 CAE  CAA  H22
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAN
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAC
CONECT      H20    1 CAB
CONECT      H21    1 CAA
CONECT      H22    1 CAF
END   
HET    5XM             42
HETNAM     5XM (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrr
HETNAM   2 5XM olo[1,2-a]quinazolin-5-one
FORMUL      5XM    C17 H21 N3 O1

RESIDUE   5XN     39
CONECT      C1     3 C2   C5   C24
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   N4
CONECT      N4     3 O3   C5   H1
CONECT      C5     3 C1   N4   O23
CONECT      C6     3 C2   N7   N10
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 N8   N10  C11
CONECT      N10    2 C6   N9
CONECT      C11    4 N9   C15 H111 H112
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O23    1 C5
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    4 C24  C26  N29  H25
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H2
CONECT      N29    4 C25 H293 H291 H292
CONECT      CL1    1 C13
CONECT      H1     1 N4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H2     1 O28
CONECT     H293    1 N29
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    5XN             39
HETNAM     5XN (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetr
HETNAM   2 5XN azol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-am
HETNAM   3 5XN inium
FORMUL      5XN    C14 H14 Cl1 N6 O4 1+

RESIDUE   5XO     41
CONECT      C1     3 C2   C5   C24
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   N4
CONECT      N4     3 O3   C5   H4
CONECT      C5     3 C1   N4   O23
CONECT      C6     3 C2   N7   N10
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 N8   N10  C11
CONECT      N10    2 C6   N9
CONECT      C11    4 N9   C15 H111 H112
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O23    1 C5
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    4 C24  C26  N29  H25
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H5
CONECT      N29    3 C25 H292 H291
CONECT      C18    4 C13  H1   H3   H2
CONECT      H4     1 N4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H5     1 O28
CONECT     H292    1 N29
CONECT     H291    1 N29
CONECT      H1     1 C18
CONECT      H3     1 C18
CONECT      H2     1 C18
END   
HET    5XO             41
HETNAM     5XO (S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-
HETNAM   2 5XO 3-hydroxyisoxazol-4-yl)propanoic acid
FORMUL      5XO    C15 H16 N6 O4

RESIDUE   5XP     43
CONECT      C1     3 C2   C5   C24
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   N4
CONECT      N4     2 O3   C5
CONECT      C5     3 C1   N4   O23
CONECT      C6     3 C2   N7   N10
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 N8   N10  C11
CONECT      N10    2 C6   N9
CONECT      C11    4 N9   C15 H112 H111
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  C39
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O23    2 C5   H3
CONECT      C24    4 C1   C25 H242 H241
CONECT      C25    4 C24  C26  N29  H25
CONECT      C26    3 C25  O27  O28
CONECT      O27    2 C26  H6
CONECT      O28    1 C26
CONECT      N29    3 C25 H291 H292
CONECT      C39    4 C13  N1   H1   H26
CONECT      N1     3 C39  H2   H4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT      H25    1 C25
CONECT      H6     1 O27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H1     1 C39
CONECT      H26    1 C39
CONECT      H2     1 N1
CONECT      H4     1 N1
CONECT      H3     1 O23
END   
HET    5XP             43
HETNAM     5XP (2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4
HETNAM   2 5XP -tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-pr
HETNAM   3 5XP opanoic acid
FORMUL      5XP    C15 H17 N7 O4

RESIDUE   5XQ     40
CONECT      C10    3 C09  S01  H1
CONECT      C11    3 C13  C09  S
CONECT      C12    3 S    N03  N
CONECT      C13    3 C11  C14  N03
CONECT      C14    4 C13  H2   H3   H4
CONECT      C15    3 N    C    O
CONECT      C01    4 O01  H5   H6   H7
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  H8
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C02  C06  N01
CONECT      N01    3 C07  C08  H12
CONECT      C08    3 N01  N02  S01
CONECT      N02    2 C08  C09
CONECT      C09    3 C10  C11  N02
CONECT      S01    2 C10  C08
CONECT      S      2 C11  C12
CONECT      N03    2 C12  C13
CONECT      N      3 C12  C15  H13
CONECT      C      4 C15  H14  H15  H16
CONECT      O      1 C15
CONECT      H1     1 C10
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 N01
CONECT      H13    1 N
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    5XQ             40
HETNAM     5XQ ~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4
HETNAM   2 5XQ -methyl-1,3-thiazol-2-yl]ethanamide
FORMUL      5XQ    C16 H16 N4 O2 S2

RESIDUE   5XR     26
CONECT      OAI    1 CAH
CONECT      CAH    3 OAI  OAJ  CAD
CONECT      OAJ    2 CAH  H1
CONECT      CAD    4 CAH  CAB  H2   H3
CONECT      CAB    4 CAD  CAA  OAC  NAE
CONECT      CAA    3 CAB  OAG  OAF
CONECT      OAG    1 CAA
CONECT      OAF    2 CAA  H4
CONECT      OAC    2 CAB  H5
CONECT      NAE    3 CAB  CAK  H6
CONECT      CAK    4 NAE  OAO  CAL  H8
CONECT      OAO    2 CAK  H9
CONECT      CAL    4 CAK  CAM  H10  H11
CONECT      CAM    3 CAL  OAN  H13
CONECT      OAN    1 CAM
CONECT      H1     1 OAJ
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 OAF
CONECT      H5     1 OAC
CONECT      H6     1 NAE
CONECT      H8     1 CAK
CONECT      H9     1 OAO
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H13    1 CAM
END   
HET    5XR             26
HETNAM     5XR 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic aci
HETNAM   2 5XR d
FORMUL      5XR    C7 H11 N1 O7

RESIDUE   5XS     33
CONECT      C10    3 N12  C09  O11
CONECT      N12    3 C10  C13  H1
CONECT      C13    3 N12  C21  N14
CONECT      C15    3 N14  N16  H2
CONECT      C17    3 C21  N16  N18
CONECT      C21    3 C13  C17  N20
CONECT      C22    3 C05  C09  H3
CONECT      C01    4 O02  H4   H5   H6
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C22  C03  C06
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C22  C08
CONECT      O11    1 C10
CONECT      N14    2 C13  C15
CONECT      N16    2 C15  C17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H11
CONECT      N20    3 C21  C19  H12
CONECT      H1     1 N12
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H11    1 C19
CONECT      H12    1 N20
END   
HET    5XS             33
HETNAM     5XS methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
FORMUL      5XS    C14 H11 N5 O3

RESIDUE   5XT     39
CONECT      CAG    3 CAW  CAS  H1
CONECT      CAW    3 CAG  OAD  CAR
CONECT      OAD    2 CAW  H2
CONECT      CAR    3 CAW  OAA  CAE
CONECT      OAA    2 CAR  H16
CONECT      CAE    3 CAR  CAF  H3
CONECT      CAF    3 CAE  CAS  H5
CONECT      CAS    3 CAG  CAF  NAQ
CONECT      NAQ    3 CAS  SAX  H6
CONECT      SAX    4 NAQ  OAB  OAC  CAV
CONECT      OAB    1 SAX
CONECT      OAC    1 SAX
CONECT      CAV    3 SAX  CAP  CAO
CONECT      CAP    3 CAV  CAN  H7
CONECT      CAN    3 CAP  CAU  H8
CONECT      CAO    3 CAV  CAM  H9
CONECT      CAM    3 CAO  CAU  H10
CONECT      CAU    3 CAN  CAM  CAT
CONECT      CAT    3 CAU  CAK  CAL
CONECT      CAK    3 CAT  CAI  H11
CONECT      CAI    3 CAK  CAH  H12
CONECT      CAH    3 CAI  CAJ  H13
CONECT      CAJ    3 CAH  CAL  H14
CONECT      CAL    3 CAT  CAJ  H15
CONECT      H1     1 CAG
CONECT      H3     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 NAQ
CONECT      H7     1 CAP
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 CAM
CONECT      H11    1 CAK
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
CONECT      H2     1 OAD
CONECT      H16    1 OAA
END   
HET    5XT             39
HETNAM     5XT ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonam
HETNAM   2 5XT ide
FORMUL      5XT    C18 H15 N1 O4 S1

RESIDUE   5XU     12
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 C
END   
HET    5XU             12
HETSYN     5XU Ala-aldehyde
HETNAM     5XU (2~{S})-2-azanylpropanal
FORMUL      5XU    C3 H7 N1 O1

RESIDUE   5XV     42
CONECT      C1     3 C2   C6   H28
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   N4   H29
CONECT      C11    3 C2   C19  N15
CONECT      C12    3 C13  N10  O14
CONECT      C13    4 C12  H34  H35  H33
CONECT      C16    3 C17  N15  O27
CONECT      C17    3 C16  N18  N20
CONECT      C19    3 C11  N18  H36
CONECT      C21    4 C22  C23  O27  H39
CONECT      C22    4 C21  F24  F25  F26
CONECT      C23    4 C21  H42  H41  H40
CONECT      N4     3 C3   C5   C7
CONECT      C5     3 N4   C6   N9
CONECT      C6     3 C1   C5   H30
CONECT      C7     3 N4   C8   H31
CONECT      C8     3 C7   N9   N10
CONECT      N9     2 C5   C8
CONECT      N10    3 C12  C8   H32
CONECT      O14    1 C12
CONECT      N15    2 C11  C16
CONECT      N18    2 C17  C19
CONECT      N20    3 C17  H37  H38
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      F26    1 C22
CONECT      O27    2 C16  C21
CONECT      H28    1 C1
CONECT      H29    1 C3
CONECT      H34    1 C13
CONECT      H35    1 C13
CONECT      H33    1 C13
CONECT      H36    1 C19
CONECT      H39    1 C21
CONECT      H42    1 C23
CONECT      H41    1 C23
CONECT      H40    1 C23
CONECT      H30    1 C6
CONECT      H31    1 C7
CONECT      H32    1 N10
CONECT      H37    1 N20
CONECT      H38    1 N20
END   
HET    5XV             42
HETNAM     5XV ~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propa
HETNAM   2 5XV n-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]etha
HETNAM   3 5XV namide
FORMUL      5XV    C16 H15 F3 N6 O2

RESIDUE   5XW     23
CONECT      OAD    1 CAC
CONECT      CAC    3 OAD  OAE  CAA
CONECT      OAE    2 CAC  H1
CONECT      CAA    4 CAC  CAB  H2   H3
CONECT      CAB    3 CAA  CAG  NAF
CONECT      CAG    3 CAB  OAI  OAH
CONECT      OAI    1 CAG
CONECT      OAH    2 CAG  H4
CONECT      NAF    2 CAB  CAJ
CONECT      CAJ    4 NAF  OAN  CAK  H8
CONECT      OAN    2 CAJ  H9
CONECT      CAK    4 CAJ  CAL  H5   H6
CONECT      CAL    3 CAK  OAM  H7
CONECT      OAM    1 CAL
CONECT      H1     1 OAE
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 OAH
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 OAN
END   
HET    5XW             23
HETNAM     5XW (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutan
HETNAM   2 5XW edioic acid
FORMUL      5XW    C7 H9 N1 O6

RESIDUE   5XX     60
CONECT      C10    3 N09  N11  S21
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  H4
CONECT      C22    3 N03  N23  S36
CONECT      C28    4 C27  C29  H5   H6
CONECT      C01    4 C02  C05  H7   H8
CONECT      C02    4 C01  N03  H9   H10
CONECT      N03    3 C22  C02  C04
CONECT      C04    4 N03  C05  H11  H12
CONECT      C05    4 C01  C04  N06  H13
CONECT      N06    3 C05  C07  H14
CONECT      C07    3 N06  N08  S21
CONECT      N08    2 C07  N09
CONECT      N09    2 C10  N08
CONECT      N11    3 C10  C12  H15
CONECT      C12    3 C13  N11  O20
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C14  C18  H18
CONECT      O20    1 C12
CONECT      S21    2 C10  C07
CONECT      N23    2 C22  N24
CONECT      N24    2 N23  C25
CONECT      C25    3 N24  N26  S36
CONECT      N26    3 C25  C27  H19
CONECT      C27    3 C28  N26  O35
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  C32  H21
CONECT      C32    3 C31  C33  H22
CONECT      C33    3 C32  C34  H23
CONECT      C34    3 C29  C33  H24
CONECT      O35    1 C27
CONECT      S36    2 C22  C25
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 N06
CONECT      H15    1 N11
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N26
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
END   
HET    5XX             60
HETNAM     5XX 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)
HETNAM   2 5XX -1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thi
HETNAM   3 5XX adiazol-2-yl]ethanamide
FORMUL      5XX    C24 H24 N8 O2 S2

RESIDUE   5XY     60
CONECT      C10    4 C09  C11  H1   H2
CONECT      N12    3 C13  C11  C14
CONECT      C13    4 N12  C09  H3   H4
CONECT      C17    3 N16  N18  S28
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H7
CONECT      C24    3 C23  C25  H8
CONECT      C26    3 C21  C25  H9
CONECT      C01    4 C02  C31  H10  H11
CONECT      C02    3 C01  N03  O30
CONECT      N03    3 C02  C04  H12
CONECT      C04    3 N03  N05  S29
CONECT      N05    2 C04  N06
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  N08  S29
CONECT      N08    3 C07  C09  H13
CONECT      C09    4 C10  C13  N08  H14
CONECT      C11    4 C10  N12  H15  H16
CONECT      C14    3 N12  N15  S28
CONECT      N15    2 C14  N16
CONECT      N16    2 C17  N15
CONECT      N18    3 C17  C19  H17
CONECT      C19    3 C20  N18  O27
CONECT      C23    3 C22  C24  H18
CONECT      C25    3 C24  C26  H19
CONECT      O27    1 C19
CONECT      S28    2 C17  C14
CONECT      S29    2 C04  C07
CONECT      O30    1 C02
CONECT      C31    3 C01  C32  C36
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C31  C35  H24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 N03
CONECT      H13    1 N08
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 N18
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C36
END   
HET    5XY             60
HETNAM     5XY 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)
HETNAM   2 5XY -1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thi
HETNAM   3 5XY adiazol-2-yl]ethanamide
FORMUL      5XY    C24 H24 N8 O2 S2

RESIDUE   5XZ     59
CONECT      C10    4 C09  C11  H1   H2
CONECT      C17    3 N16  N18  S28
CONECT      C20    4 C21  C19  H3   H4
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C21  C25  H7
CONECT      C01    4 C02  C31  H8   H9
CONECT      C02    3 C01  N03  O30
CONECT      N03    3 C02  C04  H10
CONECT      C04    3 N03  N05  S29
CONECT      N05    2 C04  N06
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  N08  S29
CONECT      N08    3 C07  C09  C12
CONECT      C09    4 C10  N08  H11  H12
CONECT      C11    4 C10  C12  O13  H13
CONECT      C12    4 N08  C11  H14  H15
CONECT      O13    2 C11  C14
CONECT      C14    3 O13  N15  S28
CONECT      N15    2 C14  N16
CONECT      N16    2 C17  N15
CONECT      N18    3 C17  C19  H16
CONECT      C19    3 C20  N18  O27
CONECT      C23    3 C22  C24  H17
CONECT      C25    3 C24  C26  H18
CONECT      O27    1 C19
CONECT      S28    2 C17  C14
CONECT      S29    2 C04  C07
CONECT      O30    1 C02
CONECT      C31    3 C01  C32  C36
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  C35  H21
CONECT      C35    3 C34  C36  H22
CONECT      C36    3 C31  C35  H23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 N03
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 N18
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 C36
END   
HET    5XZ             59
HETNAM     5XZ 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)
HETNAM   2 5XZ -1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiad
HETNAM   3 5XZ iazol-2-yl]ethanamide
FORMUL      5XZ    C24 H23 N7 O3 S2

RESIDUE   5Y0     40
CONECT      C13    3 C14  C18  N9
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  I20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  F19
CONECT      N9     3 C13  C5   H9
CONECT      C5     3 N9   C6   C4
CONECT      C6     3 C5   C1   C10
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F8
CONECT      C4     3 C5   C3   F7
CONECT      C10    3 C6   N12  O11
CONECT      N12    3 C10  O21  H12
CONECT      O11    1 C10
CONECT      O21    2 N12  C22
CONECT      C22    4 O21  C25 H221 H222
CONECT      C24    4 O23  C25 H241 H242
CONECT      O26    2 C25  H26
CONECT      O23    2 C24  H23
CONECT      C25    4 C22  C24  O26  H25
CONECT      I20    1 C16
CONECT      F19    1 C18
CONECT      F7     1 C4
CONECT      F8     1 C3
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H9     1 N9
CONECT      H15    1 C15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H23    1 O23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H12    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 O26
END   
HET    5Y0             40
HETSYN     5Y0 N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IO
HETSYN   2 5Y0 DOPHENYL)AMINO]BENZAMIDE
HETNAM     5Y0 N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-
HETNAM   2 5Y0 [(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
FORMUL      5Y0    C16 H14 F3 I1 N2 O4

RESIDUE   5Y1     54
CONECT      C6     3 C5   C7   O3
CONECT      C4     3 C3   C5   C9
CONECT      C3     4 C4   C2   H1   H2
CONECT      C2     4 C3   N1   H3   H4
CONECT      C1     3 C10  N1   O1
CONECT      C10    3 C1   C22  N2
CONECT      C11    3 C12  N2   N3
CONECT      C12    3 C11  C13  C21
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C21  O2
CONECT      C17    4 C18  O2   H8   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C20    4 C19  O3   H14  H15
CONECT      C21    3 C12  C16  H16
CONECT      C22    4 C10  C23  O4   H17
CONECT      C23    3 C22  N3   O5
CONECT      C5     3 C6   C4   H18
CONECT      C7     3 C6   C8   H19
CONECT      C8     3 C7   C9   H20
CONECT      C9     3 C4   C8   H21
CONECT      N1     3 C2   C1   H22
CONECT      N2     2 C10  C11
CONECT      N3     2 C11  C23
CONECT      O1     1 C1
CONECT      O2     2 C16  C17
CONECT      O3     2 C6   C20
CONECT      O4     2 C22  H23
CONECT      O5     1 C23
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C5
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 N1
CONECT      H23    1 O4
END   
HET    5Y1             54
HETNAM     5Y1 (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3
HETNAM   2 5Y1 .1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,
HETNAM   3 5Y1 22,24-octaene-4,7-dione
FORMUL      5Y1    C23 H23 N3 O5

RESIDUE   5Y2     46
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      N6     3 C11  C16  H3
CONECT      C7     3 C8   N    O
CONECT      C8     4 C7   H4   H5   H6
CONECT      C9     3 C10  N3   N1
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 N6   C10  N2
CONECT      C12    3 C13  N2   N3
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  N4   H8
CONECT      C15    2 C13  N5
CONECT      C16    4 N6   C18  C17  H9
CONECT      N5     1 C15
CONECT      N4     2 C14  N2
CONECT      N2     3 C11  C12  N4
CONECT      C18    4 C16  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      N3     2 C9   C12
CONECT      N1     3 C9   C4   H14
CONECT      C4     3 C3   N1   C5
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   N
CONECT      C      4 C1   H16  H17  H18
CONECT      N      3 C7   C6   H19
CONECT      O      1 C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 N6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N1
CONECT      H15    1 C5
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 N
END   
HET    5Y2             46
HETNAM     5Y2 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]py
HETNAM   2 5Y2 rimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
FORMUL      5Y2    C19 H19 N7 O1

RESIDUE   5Y3     56
CONECT      C1     3 N    O    C
CONECT      C2     3 C3   C7   N
CONECT      C3     3 C2   C4   H1
CONECT      N6     2 C16  N4
CONECT      C7     3 C2   C6   N1
CONECT      C8     4 N1   H2   H3   H4
CONECT      C9     4 C10  N1   H5   H6
CONECT      C10    4 C9   N2   H7   H8
CONECT      C11    3 C12  N5   N3
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  N4   N8
CONECT      C14    3 C15  N4   N5
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 N6   C15  H10
CONECT      C19    4 C20  C18  H11  H12
CONECT      C20    4 C19  C18  H13  H14
CONECT      N7     1 C17
CONECT      C17    2 C15  N7
CONECT      N4     3 N6   C13  C14
CONECT      N8     3 C13  C18  H15
CONECT      C18    4 C19  C20  N8   H16
CONECT      N5     2 C11  C14
CONECT      N3     3 C11  C4   H17
CONECT      C4     3 C3   N3   C5
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C7   C5   H19
CONECT      N1     3 C7   C8   C9
CONECT      N2     3 C10  H20  H21
CONECT      N      3 C1   C2   H23
CONECT      O      1 C1
CONECT      C      4 C1   H24  H25  H26
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N8
CONECT      H16    1 C18
CONECT      H17    1 N3
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 N2
CONECT      H21    1 N2
CONECT      H23    1 N
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
END   
HET    5Y3             56
HETNAM     5Y3 ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyc
HETNAM   2 5Y3 lopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pheny
HETNAM   3 5Y3 l]ethanamide
FORMUL      5Y3    C21 H25 N9 O1

RESIDUE   5Y4     62
CONECT      C1     3 N    O    C
CONECT      C2     3 C3   C7   N
CONECT      C3     3 C2   C4   H1
CONECT      N6     2 C18  N4
CONECT      C7     3 C2   C6   N1
CONECT      C8     4 N1   H2   H3   H4
CONECT      C9     4 C10  N1   H5   H6
CONECT      C10    4 C9   N2   H7   H8
CONECT      C11    4 N2   H9   H10  H11
CONECT      C12    4 N2   H12  H13  H14
CONECT      C13    3 C14  N5   N3
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  N4   N8
CONECT      C16    3 C17  N4   N5
CONECT      C19    2 N7   C17
CONECT      C20    4 C21  C22  N8   H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C20  C21  H19  H20
CONECT      N7     1 C19
CONECT      C17    3 C16  C19  C18
CONECT      C18    3 N6   C17  H21
CONECT      N4     3 N6   C15  C16
CONECT      N8     3 C15  C20  H22
CONECT      N5     2 C13  C16
CONECT      N3     3 C13  C4   H23
CONECT      C4     3 C3   N3   C5
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C7   C5   H25
CONECT      N      3 C1   C2   H26
CONECT      O      1 C1
CONECT      C      4 C1   H27  H28  H29
CONECT      N1     3 C7   C8   C9
CONECT      N2     3 C10  C11  C12
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C18
CONECT      H22    1 N8
CONECT      H23    1 N3
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 N
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
END   
HET    5Y4             62
HETNAM     5Y4 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]py
HETNAM   2 5Y4 rimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-am
HETNAM   3 5Y4 ino]phenyl]ethanamide
FORMUL      5Y4    C23 H29 N9 O1

RESIDUE   5Y5     44
CONECT      C2     4 C3   C1   N1   H2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   C6   C15
CONECT      C6     4 C5   C1   H61  H62
CONECT      C7     3 C8   N1   N2
CONECT      C8     3 C7   C9   H8
CONECT      C10    4 C9  H103 H101 H102
CONECT      C17    3 C16  BR1  C18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C5   C16  H15
CONECT      C14    4 C13 H142 H143 H141
CONECT      C13    4 C14  C12  F1   F2
CONECT      C12    3 C13  N3   N4
CONECT      C11    3 N2   N5   N4
CONECT      C1     4 C2   C6   H11  H12
CONECT      BR1    1 C17
CONECT      C18    3 C4   C17  H18
CONECT      N1     3 C2   C7   HN1
CONECT      C9     3 C8   C10  N5
CONECT      N2     3 C7   C11  N3
CONECT      N5     2 C11  C9
CONECT      N3     2 C12  N2
CONECT      N4     2 C12  C11
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H18    1 C18
CONECT      HN1    1 N1
END   
HET    5Y5             44
HETNAM     5Y5 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,
HETNAM   2 5Y5 2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazo
HETNAM   3 5Y5 lo[1,5-a]pyrimidin-7-amine
FORMUL      5Y5    C18 H18 Br1 F2 N5

RESIDUE   5Y6     51
CONECT      C2     3 O1   N3   O30
CONECT      C4     4 C5   N3   H1   H2
CONECT      C5     4 C4   C6   C10  O30
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   N8   H5   H6
CONECT      C11    3 C12  C17  N8
CONECT      C12    3 C11  CL   C14
CONECT      C16    3 C17  N15  H7
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C17  C19  C29
CONECT      C19    3 C18  C20  H8
CONECT      C21    4 C20  S22  H9   H10
CONECT      C27    3 C20  N25  C28
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      N8     3 C7   C11  C9
CONECT      C9     4 N8   C10  H12  H13
CONECT      C10    4 C5   C9   H14  H15
CONECT      CL     1 C12
CONECT      C14    3 C12  N15  H16
CONECT      N15    2 C16  C14
CONECT      C20    3 C19  C21  C27
CONECT      S22    4 C21  O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 C27  S22  C26
CONECT      C26    4 N25  H17  H18  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C18  C28  H21
CONECT      O30    2 C2   C5
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 N3
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C29
END   
HET    5Y6             51
HETNAM     5Y6 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}
HETNAM   2 5Y6 -2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspi
HETNAM   3 5Y6 ro[4.5]decan-2-one
FORMUL      5Y6    C20 H21 Cl1 N4 O4 S1

RESIDUE   5Y7     64
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     4 C4   O2   H4   H5
CONECT      C4     4 C3   N5   H6   H7
CONECT      C6     4 C7   N5   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C11    4 C10  N12  H14  H15
CONECT      C15    3 C16  C21  N12
CONECT      C16    3 C15  C18  CL
CONECT      C18    3 C16  N19  H16
CONECT      C21    3 C15  C20  C22
CONECT      C23    3 C24  C22  H17
CONECT      C24    3 C23  C31  C25
CONECT      O28    1 S26
CONECT      C30    4 N29  H19  H20  H21
CONECT      C31    3 C24  C32  N29
CONECT      C32    3 C31  C33  H22
CONECT      C33    3 C32  C22  H23
CONECT      O2     2 C1   C3
CONECT      N5     3 C4   C6   C9
CONECT      C9     4 C8   N5   C10  C14
CONECT      C10    4 C11  C9   H25  H26
CONECT      N12    3 C11  C15  C13
CONECT      C13    4 N12  C14  H27  H28
CONECT      C14    4 C9   C13  H29  H30
CONECT      CL     1 C16
CONECT      N19    2 C18  C20
CONECT      C20    3 C21  N19  H31
CONECT      C22    3 C21  C23  C33
CONECT      C25    4 C24  S26  H33  H34
CONECT      S26    4 O28  C25  O27  N29
CONECT      O27    1 S26
CONECT      N29    3 C30  C31  S26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C18
CONECT      H17    1 C23
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C20
CONECT      H33    1 C25
CONECT      H34    1 C25
END   
HET    5Y7             64
HETNAM     5Y7 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5
HETNAM   2 5Y7 ]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiaz
HETNAM   3 5Y7 ole 2,2-dioxide
FORMUL      5Y7    C24 H31 Cl1 N4 O3 S1

RESIDUE   5Y8     52
CONECT      C1     4 N2   H1   H2   H3
CONECT      C4     3 C5   N3   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H6
CONECT      C11    3 C7   C12  C18
CONECT      C12    3 C11  N13  H7
CONECT      N13    2 C12  C14
CONECT      C16    3 C18  C14  CL
CONECT      C18    3 C11  C16  N19
CONECT      C21    4 C20  C22  H8   H9
CONECT      C23    4 C24  C22  H10  H11
CONECT      C24    4 C23  N25  H12  H13
CONECT      N2     3 C1   N3   C10
CONECT      N3     2 C4   N2
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C5   N2   C9
CONECT      C14    3 N13  C16  N15
CONECT      N15    3 C14  H15  H16
CONECT      CL     1 C16
CONECT      N19    3 C18  C20  C29
CONECT      C20    4 C21  N19  H17  H18
CONECT      C22    4 C21  C23  C26  C28
CONECT      N25    3 C24  C26  H19
CONECT      C26    3 C22  N25  O27
CONECT      O27    1 C26
CONECT      C28    4 C22  C29  H20  H21
CONECT      C29    4 N19  C28  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C9
CONECT      H15    1 N15
CONECT      H16    1 N15
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 N25
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    5Y8             52
HETNAM     5Y8 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin
HETNAM   2 5Y8 -4-yl]-2,8-diazaspiro[4.5]decan-1-one
FORMUL      5Y8    C21 H23 Cl1 N6 O1

RESIDUE   5Y9     15
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  C04
CONECT      C03    4 N02  H4   H5   H6
CONECT      C04    3 N02  C05  O06
CONECT      C05    4 C04  H7   H8   H9
CONECT      O06    1 C04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C05
END   
HET    5Y9             15
HETNAM     5Y9 ~{N},~{N}-dimethylethanamide
FORMUL      5Y9    C4 H9 N1 O1

RESIDUE   5YA     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C4   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      O1     1 C17
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      C11    3 C3   C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      N1     3 C17  O2   H10
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C11  C15  H12
CONECT      C17    3 O1   N1   C14
CONECT      O2     2 N1   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 N1
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 O2
END   
HET    5YA             33
HETNAM     5YA 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
FORMUL      5YA    C17 H13 N1 O2

RESIDUE   5YB     63
CONECT      C26    3 O27  C28  N25
CONECT      O27    1 C26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C28  C32 H331
CONECT      C34    3 C31  N35  N36
CONECT      N35    2 C34 H351
CONECT      N36    3 C34 H362 H361
CONECT      N25    3 C26  C24 H251
CONECT      C24    4 N25  C23 H242 H241
CONECT      C23    4 C24  C21 H231 H232
CONECT      C21    3 C23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C15 H201
CONECT      C15    4 N20  C13  C16 H151
CONECT      C13    3 C15  O14  N12
CONECT      O14    1 C13
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H2
CONECT      N12    3 C13  C08 H121
CONECT      C08    4 N12  C09  C07 H081
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      C07    4 C08  C04 H071 H072
CONECT      C04    3 C07  C03  C05
CONECT      C03    3 C04  C02 H031
CONECT      C05    3 C04  C06 H051
CONECT      C02    3 C03  C01 H021
CONECT      C06    3 C05  C01 H061
CONECT      C01    3 C02  C06 H011
CONECT      O11    2 C09  H3
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H351    1 N35
CONECT     H362    1 N36
CONECT     H361    1 N36
CONECT     H251    1 N25
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 N20
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 O19
CONECT     H121    1 N12
CONECT     H081    1 C08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H011    1 C01
CONECT      H3     1 O11
END   
HET    5YB             63
HETSYN     5YB Ro-435054
HETNAM     5YB N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl
HETNAM   2 5YB -L-phenylalanine
FORMUL      5YB    C24 H27 N5 O7

RESIDUE   5YC     37
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C9   C13  H2
CONECT      C5     3 C4   N1   O
CONECT      C6     3 N1   N2   S
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C8   N3   S
CONECT      C8     4 C7   H4   H5   H6
CONECT      C9     3 C14  C10  N
CONECT      C10    3 C11  C9   H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      N1     3 C5   C6   N3
CONECT      N2     2 C6   C3
CONECT      C3     3 C4   N2   C2
CONECT      N3     2 C7   N1
CONECT      O      1 C5
CONECT      S      2 C6   C7
CONECT      C2     4 C3   N    H11  H12
CONECT      N      3 C9   C2   C1
CONECT      C1     4 N    C    H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    5YC             37
HETNAM     5YC 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiaz
HETNAM   2 5YC olo[3,2-a]pyrimidin-5-one
FORMUL      5YC    C15 H16 N4 O1 S1

RESIDUE   5YD     46
CONECT      C4     3 C3   N5   H1
CONECT      C14    3 C13  C15  C17
CONECT      C6     3 C1   N5   H2
CONECT      C11    3 C9   C12  C16
CONECT      C7     4 C3   N8   H3   H4
CONECT      C9     3 C11  N8   O10
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C14  C12  H6
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      N5     2 C4   C6
CONECT      N8     3 C7   C9   H9
CONECT      O10    1 C9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      C17    4 C14  N18  H12  H13
CONECT      N18    3 C17  S19  H14
CONECT      S19    4 N18  O20  O21  C22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      C22    3 S19  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  F28
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C22  C26  H18
CONECT      F28    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 N8
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N18
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C27
END   
HET    5YD             46
HETNAM     5YD 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin
HETNAM   2 5YD -3-ylmethyl)benzamide
FORMUL      5YD    C20 H18 F1 N3 O3 S1

RESIDUE   5YE     42
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   N1   O
CONECT      C6     3 C11  C7   N1
CONECT      C11    4 C6   C10  H3   H4
CONECT      C7     3 C6   C9   S
CONECT      C8     3 N1   N2   S
CONECT      C9     4 C7   C10  H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C12    3 C13  C17  N
CONECT      C13    3 C14  C12  H9
CONECT      N1     3 C5   C6   C8
CONECT      N2     2 C8   C3
CONECT      C3     3 C4   N2   C2
CONECT      F      1 C15
CONECT      C15    3 C14  F    C16
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      N      3 C12  C1   C2
CONECT      C1     4 N    C    H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      C2     4 C3   N    H18  H19
CONECT      O      1 C5
CONECT      S      2 C7   C8
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C2
CONECT      H19    1 C2
END   
HET    5YE             42
HETNAM     5YE 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{
HETNAM   2 5YE H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-on
HETNAM   3 5YE e
FORMUL      5YE    C18 H18 F1 N3 O1 S1

RESIDUE   5YF     42
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C2   C16  C15  H2
CONECT      C5     3 C4   C7   N1
CONECT      C6     3 N1   S    N
CONECT      C11    3 C10  C12  F
CONECT      C7     4 C5   O1   H3   H4
CONECT      C8     3 C9   C13  O1
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      N1     2 C5   C6
CONECT      C3     3 C4   O    N
CONECT      F      1 C11
CONECT      O1     2 C7   C8
CONECT      O      1 C3
CONECT      S      2 C6   C1
CONECT      C1     3 S    C    C2
CONECT      C      4 C1   H10  H11  H12
CONECT      N      3 C6   C3   C2
CONECT      C2     3 C14  C1   N
CONECT      C16    4 C14  C15  C17  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C17    4 C16  O2   H16  H17
CONECT      O2     2 C17  H18
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 O2
END   
HET    5YF             42
HETNAM     5YF 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydr
HETNAM   2 5YF oxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyr
HETNAM   3 5YF imidin-5-one
FORMUL      5YF    C18 H17 F1 N2 O3 S1

RESIDUE   5YG     43
CONECT      C01    4 O02  H1   H2   H3
CONECT      C04    3 C05  C03  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C22
CONECT      C07    4 C06  N08  H6   H7
CONECT      C09    3 C21  C10  N08
CONECT      C11    3 C10  C12  H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  N17  H12
CONECT      C18    3 C19  N17  H13
CONECT      C19    3 C14  C18  H14
CONECT      C21    3 C09  C20  H15
CONECT      C22    3 C06  C23  H16
CONECT      C03    3 C04  C23  O02
CONECT      C10    3 C09  C11  H17
CONECT      C12    3 C11  C13  C20
CONECT      C20    3 C21  C12  H18
CONECT      C23    3 C22  C03  H19
CONECT      N08    3 C07  C09  H20
CONECT      N17    2 C16  C18
CONECT      O02    2 C01  C03
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C10
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 N08
END   
HET    5YG             43
HETNAM     5YG ~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)an
HETNAM   2 5YG iline
FORMUL      5YG    C20 H20 N2 O

RESIDUE   5YH     42
CONECT      C10    4 C02  N11  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C17  C14  F16
CONECT      C17    3 C15  C18  H4
CONECT      C20    3 C21  C19  N11
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C19  C23  H7
CONECT      C02    4 C10  C03  O01  H8
CONECT      C03    4 C02  N04  H9   H10
CONECT      C05    4 C06  N04  H11  H12
CONECT      C06    4 C05  N07  H13  H16
CONECT      C08    3 N04  N07  O09
CONECT      C12    3 C13  C18  N11
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C17  C12  C19
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  F25
CONECT      F16    1 C15
CONECT      F25    1 C23
CONECT      N04    3 C03  C05  C08
CONECT      N07    3 C06  C08  H17
CONECT      N11    3 C10  C20  C12
CONECT      O01    2 C02  H15
CONECT      O09    1 C08
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C14
CONECT      H15    1 O01
CONECT      H16    1 C06
CONECT      H17    1 N07
END   
HET    5YH             42
HETNAM     5YH 1-[(2R)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-
HETNAM   2 5YH propyl]imidazolidin-2-one
FORMUL      5YH    C18 H17 F2 N3 O2

RESIDUE   5YI     77
CONECT      C12    4 C13  C11  H1   H2
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C08  H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    3 C15  C17  H6
CONECT      C21    4 C20  H8   H9   H10
CONECT      C23    4 C24  S22  H11  H12
CONECT      C24    4 C23  C27  C26  O03
CONECT      C29    4 C27  H13  H14  H15
CONECT      C27    4 C24  C29  H16  H17
CONECT      C26    4 C24  C28  H18  H19
CONECT      C28    4 C26  H20  H21  H22
CONECT      O03    2 C24  H23
CONECT      S22    2 C23  C20
CONECT      C20    4 C21  S22  C17  H24
CONECT      C17    3 C13  C16  C20
CONECT      C18    4 C13  H26  H27  H28
CONECT      C11    4 C12  C09  H29  H30
CONECT      C09    4 C11  C08  H31  H32
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H33
CONECT      C06    3 C07  C05  H34
CONECT      C05    3 C06  C10  C04
CONECT      C10    4 C05  C01  H35  H36
CONECT      C01    4 C10  O01  C02  H37
CONECT      O01    2 C01  H38
CONECT      C04    4 C05  C03  H39  H40
CONECT      C03    4 C04  O02  C02  H41
CONECT      O02    2 C03  H42
CONECT      C02    3 C01  C03  C30
CONECT      C30    3 C02  C31  H43
CONECT      C31    4 C30  O04  H44  H45
CONECT      O04    2 C31  H46
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 O03
CONECT      H24    1 C20
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C07
CONECT      H34    1 C06
CONECT      H35    1 C10
CONECT      H36    1 C10
CONECT      H37    1 C01
CONECT      H38    1 O01
CONECT      H39    1 C04
CONECT      H40    1 C04
CONECT      H41    1 C03
CONECT      H42    1 O02
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 O04
END   
HET    5YI             77
HETNAM     5YI (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su
HETNAM   2 5YI lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,
HETNAM   3 5YI 7,16-triene-1,3-diol
FORMUL      5YI    C28 H44 O4 S1

RESIDUE   5YJ     41
CONECT      C1     3 C2   C22  N16
CONECT      C10    3 C11  C15  N7
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13 CL25
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C13  C15 CL24
CONECT      C15    3 C10  C14  H2
CONECT      C17    3 N16  N19  O18
CONECT      C2     3 C1   N4   O3
CONECT      C20    3 C22  N19  O21
CONECT      C22    3 C1   C20  H3
CONECT      C23    4 C13  H4   H5   H6
CONECT      C5     4 C6   N4   H7   H8
CONECT      C6     4 C5   N7   H9   H10
CONECT      C8     4 C9   N7   H11  H12
CONECT      C9     4 C8   N4   H13  H14
CONECT      N16    3 C1   C17  H15
CONECT      N19    3 C17  C20  H16
CONECT      N4     3 C2   C5   C9
CONECT      N7     3 C10  C6   C8
CONECT      O18    1 C17
CONECT      O21    1 C20
CONECT      O3     1 C2
CONECT     CL24    1 C14
CONECT     CL25    1 C12
CONECT      H1     1 C11
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N16
CONECT      H16    1 N19
END   
HET    5YJ             41
HETNAM     5YJ 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl
HETNAM   2 5YJ ]pyrimidine-2,4(1H,3H)-dione
FORMUL      5YJ    C16 H16 Cl2 N4 O3

RESIDUE   5YL     53
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  C17
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      C17    4 P    C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C5  H131 H132
CONECT      C5     3 C13  C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H91
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11 H101
CONECT      O10    2 C10 H10O
CONECT      C11    4 C10  O11  C12 H111
CONECT      O11    2 C11 H11O
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 H12O
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     H10O    1 O10
CONECT     H111    1 C11
CONECT     H11O    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H12O    1 O12
END   
HET    5YL             53
HETNAM     5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PEN
HETNAM   2 5YL TYL-1-PHOSPHONIC ACID
FORMUL      5YL    C14 H26 N3 O9 P1

RESIDUE   5YM     62
CONECT      C13    4 C12  C14  H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    3 C11  C09  H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C21    4 C22  N20  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    3 C17  N20  O19
CONECT      C22    4 C21  O23  H18  H19
CONECT      C01    4 C02  H20  H21  H22
CONECT      C02    4 C01  C03  H23  H24
CONECT      C03    4 C02  C04  H25  H26
CONECT      C04    4 C03  C05  H27  H28
CONECT      C05    4 C04  C06  H29  H30
CONECT      C06    4 C05  C07  H31  H32
CONECT      C07    4 C06  C08  H33  H34
CONECT      C08    4 C07  C09  H35  H36
CONECT      C09    3 C10  C08  H37
CONECT      N20    3 C21  C18  H38
CONECT      O19    1 C18
CONECT      O23    2 C22  H39
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C01
CONECT      H21    1 C01
CONECT      H22    1 C01
CONECT      H23    1 C02
CONECT      H24    1 C02
CONECT      H25    1 C03
CONECT      H26    1 C03
CONECT      H27    1 C04
CONECT      H28    1 C04
CONECT      H29    1 C05
CONECT      H30    1 C05
CONECT      H31    1 C06
CONECT      H32    1 C06
CONECT      H33    1 C07
CONECT      H34    1 C07
CONECT      H35    1 C08
CONECT      H36    1 C08
CONECT      H37    1 C09
CONECT      H38    1 N20
CONECT      H39    1 O23
END   
HET    5YM             62
HETNAM     5YM (Z)-N-(2-hydroxyethyl)octadec-9-enamide
FORMUL      5YM    C20 H39 N1 O2

RESIDUE   5YN     38
CONECT      C16    3 C10  C14  H1
CONECT      C19    3 N18  N21  O20
CONECT      C2     3 C1   O3   N4
CONECT      C1     3 C2   C24  N18
CONECT      C6     4 C5   N7   H2   H3
CONECT      C5     4 C6   N4   H4   H5
CONECT      C8     4 C9   N7   H6   H7
CONECT      C9     4 C8   N4   H8   H9
CONECT      C10    3 C16  C11  N7
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13 CL25
CONECT      C13    3 C12  C14 CL17
CONECT      O3     1 C2
CONECT      C14    3 C16  C13 CL15
CONECT      C22    3 C24  N21  O23
CONECT      C24    3 C1   C22  H11
CONECT      N18    3 C19  C1   H12
CONECT      N21    3 C19  C22  H13
CONECT      N4     3 C2   C5   C9
CONECT      N7     3 C6   C8   C10
CONECT      O20    1 C19
CONECT      O23    1 C22
CONECT     CL15    1 C14
CONECT     CL17    1 C13
CONECT     CL25    1 C12
CONECT      H1     1 C16
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C24
CONECT      H13    1 N21
CONECT      H12    1 N18
END   
HET    5YN             38
HETNAM     5YN 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrim
HETNAM   2 5YN idine-2,4(1H,3H)-dione
FORMUL      5YN    C15 H13 Cl3 N4 O3

RESIDUE   5YQ     36
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  N05  H04
CONECT      N05    2 C04  C06
CONECT      C06    3 C01  N05  C10
CONECT      C07    3 C02  O08  O09
CONECT      O08    2 C07 HO08
CONECT      O09    1 C07
CONECT      C10    3 C06  N11  C15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C12  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     HO08    1 O08
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    5YQ             36
HETNAM     5YQ 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine
HETNAM   2 5YQ -4-carboxylic acid
FORMUL      5YQ    C16 H13 N5 O2

RESIDUE   5YR     88
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  OAR
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    4 CAE  CAH  H4   H5
CONECT      CAH    4 CAG  CAI  SAU  H6
CONECT      CAI    4 CAH  CAJ  CAK  H7
CONECT      CAJ    4 CAF  CAI  CAN  H8
CONECT      CAK    4 CAI  CAL  CAO  H10
CONECT      CAL    4 CAK  CAM  CAQ  CAS
CONECT      CAM    4 CAL  CAN  H11  H12
CONECT      CAN    4 CAJ  CAM  H13  H14
CONECT      CAO    4 CAK  CAP  H16  H17
CONECT      CAP    4 CAO  CAQ  H18  H19
CONECT      CAQ    4 CAL  CAP  OAT  H20
CONECT      CAS    4 CAL  H21  H22  H23
CONECT      CAV    4 CAW  SAU  H24  H25
CONECT      CAW    4 CAV  CAX  H26  H27
CONECT      CAX    4 CAW  CAY  H28  H29
CONECT      CAY    4 CAX  CAZ  H30  H31
CONECT      CAZ    4 CAY  CBA  H32  H33
CONECT      CBA    4 CAZ  CBB  H34  H35
CONECT      CBB    4 CBA  CBC  H36  H37
CONECT      CBC    4 CBB  CBD  H38  H39
CONECT      CBD    4 CBC  CBE  H40  H41
CONECT      CBE    3 CBD  NBF  OBG
CONECT      CBH    4 NBF  H42  H43  H44
CONECT      CBI    4 CBJ  NBF  H45  H46
CONECT      CBJ    4 CBI  CBK  H47  H48
CONECT      CBK    4 CBJ  H49  H50  H51
CONECT      NBF    3 CBE  CBH  CBI
CONECT      OAR    2 CAC  H52
CONECT      OAT    2 CAQ  H53
CONECT      OBG    1 CBE
CONECT      SAU    2 CAH  CAV
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 CAQ
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CAW
CONECT      H27    1 CAW
CONECT      H28    1 CAX
CONECT      H29    1 CAX
CONECT      H30    1 CAY
CONECT      H31    1 CAY
CONECT      H32    1 CAZ
CONECT      H33    1 CAZ
CONECT      H34    1 CBA
CONECT      H35    1 CBA
CONECT      H36    1 CBB
CONECT      H37    1 CBB
CONECT      H38    1 CBC
CONECT      H39    1 CBC
CONECT      H40    1 CBD
CONECT      H41    1 CBD
CONECT      H42    1 CBH
CONECT      H43    1 CBH
CONECT      H44    1 CBH
CONECT      H45    1 CBI
CONECT      H46    1 CBI
CONECT      H47    1 CBJ
CONECT      H48    1 CBJ
CONECT      H49    1 CBK
CONECT      H50    1 CBK
CONECT      H51    1 CBK
CONECT      H52    1 OAR
CONECT      H53    1 OAT
END   
HET    5YR             88
HETNAM     5YR 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]s
HETNAM   2 5YR ulfanyl}-N-methyl-N-propyldecanamide
FORMUL      5YR    C32 H51 N O3 S

RESIDUE   5YS     50
CONECT      C2     3 O1   N3   N15
CONECT      C4     4 C6   C7   N3   H1
CONECT      C6     4 C4   H2   H3   H4
CONECT      C7     3 C4   C8   C14
CONECT      C8     3 C7   C9   H5
CONECT      C11    3 C10  O12  C14
CONECT      C16    4 C17  N15  H6   H7
CONECT      C17    4 C16  C18  H8   H9
CONECT      C18    4 C17  C19  C21  H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C21    3 C18  C22  C26
CONECT      C23    3 C22  N24  H13
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C11  C9   H16
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H17  H18  H19
CONECT      C14    3 C7   C11  H20
CONECT      N15    3 C2   C16  C20
CONECT      C20    4 C19  N15  H21  H22
CONECT      C22    3 C21  C23  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 N3
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C25
CONECT      H25    1 C26
END   
HET    5YS             50
HETNAM     5YS ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-
HETNAM   2 5YS piperidine-1-carboxamide
FORMUL      5YS    C20 H25 N3 O2

RESIDUE   5YU     52
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     3 C2   N1   S1
CONECT      C6     3 C7   C12  N1
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   N2   H11
CONECT      C11    3 N3   N2   N4
CONECT      C12    3 C6   C13  C21
CONECT      N3     3 C11  H12  H13
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C13    3 C12  C14  H14
CONECT      C20    3 C17  S3   H15
CONECT      C21    3 C12  C16  F1
CONECT      N1     2 C5   C6
CONECT      N2     2 C10  C11
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C21  C15  N5
CONECT      C17    3 C20  C18  S2
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  S3   H19
CONECT      F1     1 C21
CONECT      N4     2 C8   C11
CONECT      N5     3 C16  S2   H20
CONECT      S1     2 C5   C7
CONECT      S2     4 O1   O2   C17  N5
CONECT      S3     2 C20  C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 N3
CONECT      H13    1 N3
CONECT      H14    1 C13
CONECT      H15    1 C20
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 N5
END   
HET    5YU             52
HETNAM     5YU N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazo
HETNAM   2 5YU l-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
FORMUL      5YU    C21 H20 F1 N5 O2 S3

RESIDUE   5YW     63
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   O1   H6   H7
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   C5   C18
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   N1   C17
CONECT      N1     3 C7   C8   H10
CONECT      C8     3 N1   O2   C9
CONECT      O2     1 C8
CONECT      C9     2 C8   C10
CONECT      C10    2 C9   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 C11  C15  H17
CONECT      C17    3 C7   C18  H18
CONECT      C18    3 C4   C17  C19
CONECT      C19    4 C18  N2   H19  H20
CONECT      N2     3 C19  C20  H21
CONECT      C20    3 N2   O3   C21
CONECT      O3     1 C20
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  N3   N4
CONECT      N3     2 C25  C26
CONECT      C26    3 N3   C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  N4   H26
CONECT      N4     2 C25  C28
CONECT      C29    3 C24  C30  H27
CONECT      C30    3 C21  C29  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 N1
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N2
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
END   
HET    5YW             63
HETNAM     5YW N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]meth
HETNAM   2 5YW yl]-4-pyrimidin-2-yl-benzamide
FORMUL      5YW    C30 H26 N4 O3

RESIDUE   5YX     65
CONECT      C2     4 C4   C5   C1   C3
CONECT      N3     2 C8   C11
CONECT      C7     3 C8   C6   S1
CONECT      C8     3 N3   C7   C9
CONECT      C10    3 C9   N2   H1
CONECT      C9     3 C8   C10  H2
CONECT      C4     4 C2   H3   H4   H5
CONECT      C23    3 C24  C22  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    3 C19  C15  F3
CONECT      C25    3 C24  C20  F2
CONECT      C14    4 S2   H8   H9   H10
CONECT      C17    3 C18  C16  H11
CONECT      C22    3 C23  C21  F1
CONECT      C21    3 C22  C20  H12
CONECT      C19    3 C26  C18  N4
CONECT      C18    3 C17  C19  H13
CONECT      C5     3 C2   N1   S1
CONECT      C6     3 C7   N1   C15
CONECT      N1     2 C5   C6
CONECT      C12    4 C11  C13  H14  H15
CONECT      C1     4 C2   H16  H17  H18
CONECT      C11    3 N3   C12  N2
CONECT      C13    4 C12  S2   H19  H20
CONECT      C15    3 C26  C6   C16
CONECT      C16    3 C17  C15  H21
CONECT      C20    3 C25  C21  S3
CONECT      C3     4 C2   H22  H23  H24
CONECT      F1     1 C22
CONECT      F2     1 C25
CONECT      F3     1 C26
CONECT      N2     2 C10  C11
CONECT      N4     3 C19  S3   H25
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      S1     2 C7   C5
CONECT      S2     4 C14  C13  O1   O2
CONECT      S3     4 C20  N4   O3   O4
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C17
CONECT      H12    1 C21
CONECT      H13    1 C18
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C16
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 N4
END   
HET    5YX             65
HETNAM     5YX N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrim
HETNAM   2 5YX idin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluo
HETNAM   3 5YX robenzene-1-sulfonamide
FORMUL      5YX    C26 H25 F3 N4 O4 S3

RESIDUE   5YY     87
CONECT      N1     3 C5   C6   C27
CONECT      N3     3 C17  C18  C16
CONECT      C4     3 C5   O2   N
CONECT      C5     4 N1   C4   H1   H2
CONECT      C6     4 N1   C7   H3   H4
CONECT      C7     3 C6   C8   C26
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C25  C9   N2
CONECT      C13    3 C12  C14  H6
CONECT      C15    4 C14  H7   H8   H9
CONECT      C17    4 N3   H10  H11  H12
CONECT      C20    4 C21  C24  C19  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  O4   H16  H17
CONECT      C24    4 C20  C23  H18  H19
CONECT      C26    3 C7   C25  H20
CONECT      C28    3 C29  C33  C27
CONECT      N7     2 N6   H21
CONECT      N6     2 N7   N5
CONECT      N5     2 N6   C31
CONECT      C31    3 N5   C30  C32
CONECT      C30    3 C31  C29  H22
CONECT      C29    3 C28  C30  H23
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C28  C32  H25
CONECT      C27    3 N1   C28  O5
CONECT      O5     1 C27
CONECT      O2     1 C4
CONECT      N      3 C4   C3   H26
CONECT      C3     4 N    C2   H27  H28
CONECT      C2     3 C3   O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H29  H30
CONECT      C      4 C1   H31  H32  H33
CONECT      C25    3 C10  C26  N4
CONECT      C9     3 C8   C10  H34
CONECT      N4     3 C25  C19  C11
CONECT      C19    4 C20  N4   H35  H36
CONECT      C23    4 C24  O4   H37  H38
CONECT      O4     2 C22  C23
CONECT      C11    3 N4   N2   C12
CONECT      N2     2 C10  C11
CONECT      C12    3 C13  C11  C18
CONECT      C18    3 N3   C12  H39
CONECT      C16    3 N3   O3   C14
CONECT      O3     1 C16
CONECT      C14    3 C13  C15  C16
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 N7
CONECT      H22    1 C30
CONECT      H23    1 C29
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 N
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 C9
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C18
END   
HET    5YY             87
HETNAM     5YY ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihyd
HETNAM   2 5YY ropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H
HETNAM   3 5YY -benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)aceta
HETNAM   4 5YY te
FORMUL      5YY    C34 H39 N8 O6 1+

RESIDUE   5YZ     66
CONECT      C1     3 C2   N1   O1
CONECT      C10    4 C13  N4   H1   H2
CONECT      C11    3 C14  N5   N6
CONECT      C12    4 C9   N7   H3   H4
CONECT      C13    4 C10  N7   H5   H6
CONECT      C14    3 C11  C15  H7
CONECT      C15    3 C14  C17  N8
CONECT      C16    4 C18  N7   H8   H9
CONECT      C17    4 C15  C19  C20  H10
CONECT      C18    3 C16  C21  C22
CONECT      C19    4 C17  C20  H11  H12
CONECT      C2     3 C1   C4   N2
CONECT      C20    4 C17  C19  H13  H14
CONECT      C21    3 C18  C23  H15
CONECT      C22    3 C18  C24  H16
CONECT      C23    3 C21  C25  C26
CONECT      C24    3 C22  C25  H17
CONECT      C25    3 C23  C24  O2
CONECT      C26    4 C23  H18  H19  H20
CONECT      C3     4 C5   N1   H21  H22
CONECT      C4     3 C2   C7   H23
CONECT      C5     2 C3   C8
CONECT      C6     3 N2   N3   N4
CONECT      C7     3 C4   N3   N5
CONECT      C8     2 C5   H24
CONECT      C9     4 C12  N4   H25  H26
CONECT      N1     3 C1   C3   H27
CONECT      N2     2 C2   C6
CONECT      N3     2 C6   C7
CONECT      N4     3 C10  C6   C9
CONECT      N5     3 C11  C7   H28
CONECT      N6     2 C11  N8
CONECT      N7     3 C12  C13  C16
CONECT      N8     3 C15  N6   H29
CONECT      O1     1 C1
CONECT      O2     2 C25  H31
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C4
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 N1
CONECT      H28    1 N5
CONECT      H31    1 O2
CONECT      H29    1 N8
END   
HET    5YZ             66
HETNAM     5YZ 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-me
HETNAM   2 5YZ thyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop
HETNAM   3 5YZ -2-ynyl-pyrimidine-4-carboxamide
FORMUL      5YZ    C26 H30 N8 O2

RESIDUE   5Z0     50
CONECT      N1     2 C6   C13
CONECT      N3     2 C16  N4
CONECT      C4     4 C3   H4   H5   H6
CONECT      C5     3 C6   C18  C3
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C11  C9   CL1
CONECT      C13    4 N1   C14  C19  H11
CONECT      C15    3 C14  N2   O1
CONECT      C17    3 N4   S1   H23
CONECT      C20    3 C21  N5   N7
CONECT      C21    4 C20  H18  H16  H17
CONECT      C1     4 C2   H3   H1   H2
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C7   C11  H10
CONECT      C14    4 C13  C15  H12  H13
CONECT      C16    3 N3   N2   S1
CONECT      C18    3 C5   N5   S2
CONECT      C19    3 C13  N5   N6
CONECT      C2     3 C1   C3   S2
CONECT      C3     3 C4   C5   C2
CONECT      C9     3 C8   C10  H8
CONECT      N2     3 C15  C16  H14
CONECT      N4     2 N3   C17
CONECT      N5     3 C20  C18  C19
CONECT      N6     2 C19  N7
CONECT      N7     2 C20  N6
CONECT      O1     1 C15
CONECT      S1     2 C17  C16
CONECT      S2     2 C18  C2
CONECT      CL1    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C8
CONECT      H11    1 C13
CONECT      H23    1 C17
CONECT      H18    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H8     1 C9
CONECT      H14    1 N2
END   
HET    5Z0             50
HETNAM     5Z0 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thien
HETNAM   2 5Z0 o[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,
HETNAM   3 5Z0 3,4-thiadiazol-2-yl)acetamide
FORMUL      5Z0    C21 H18 Cl N7 O S2

RESIDUE   5Z1    125
CONECT      C10    4 C09  N11  H1   H2
CONECT      C13    3 C12  O14  N15
CONECT      C17    4 C16  O18  H3   H4
CONECT      C20    4 C19  O21  H5   H6
CONECT      C22    4 O21  C23  H7   H8
CONECT      C24    2 C23  H9
CONECT      C28    3 C27  C29  H10
CONECT      C01    4 N02  H11  H12  H13
CONECT      N02    3 C01  C03  C41
CONECT      C03    4 N02  C04  H14  H15
CONECT      C04    4 C03  O05  H16  H17
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  C07  H18  H19
CONECT      C07    4 C06  O08  H20  H21
CONECT      O08    2 C07  C09
CONECT      C09    4 C10  O08  H22  H23
CONECT      N11    3 C10  C12  C25
CONECT      C12    4 C13  N11  H24  H25
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H26
CONECT      C16    4 C17  N15  H27  H28
CONECT      O18    2 C17  C19
CONECT      C19    4 C20  O18  H29  H30
CONECT      O21    2 C20  C22
CONECT      C23    2 C22  C24
CONECT      C25    3 N11  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C28  C25  C32
CONECT      C29    3 C28  C30  H31
CONECT      C30    3 C29  C31  C33
CONECT      C31    3 C30  C32  H32
CONECT      C32    3 C27  C31  H33
CONECT      C33    3 C30  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  C40
CONECT      C36    3 C35  C37  H34
CONECT      C37    3 C36  C38  H35
CONECT      C38    3 C37  C39  H36
CONECT      C39    3 C38  C40  H37
CONECT      C40    3 C35  C39  H38
CONECT      C41    3 N02  C42  C65
CONECT      C42    3 C41  C43  H39
CONECT      C43    3 C42  C44  H40
CONECT      C44    3 C43  N45  C64
CONECT      N45    2 C44  C46
CONECT      C46    3 N45  C47  N56
CONECT      C47    3 C46  C48  C55
CONECT      C48    3 C47  C49  H41
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49  H42  H43  H44
CONECT      C51    3 C49  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C54  C55
CONECT      C54    4 N53  H45  H46  H47
CONECT      C55    3 C47  N53  H48
CONECT      N56    3 C46  C57  C64
CONECT      C57    4 N56  C58  H49  H50
CONECT      C58    4 C57  C59  C63  H51
CONECT      C59    4 C58  C60  H52  H53
CONECT      C60    4 C59  O61  H54  H55
CONECT      O61    2 C60  C62
CONECT      C62    4 O61  C63  H56  H57
CONECT      C63    4 C58  C62  H58  H59
CONECT      C64    3 C44  N56  C65
CONECT      C65    3 C41  C64  H60
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C06
CONECT      H19    1 C06
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H22    1 C09
CONECT      H23    1 C09
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 N15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C29
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C39
CONECT      H38    1 C40
CONECT      H39    1 C42
CONECT      H40    1 C43
CONECT      H41    1 C48
CONECT      H42    1 C50
CONECT      H43    1 C50
CONECT      H44    1 C50
CONECT      H45    1 C54
CONECT      H46    1 C54
CONECT      H47    1 C54
CONECT      H48    1 C55
CONECT      H49    1 C57
CONECT      H50    1 C57
CONECT      H51    1 C58
CONECT      H52    1 C59
CONECT      H53    1 C59
CONECT      H54    1 C60
CONECT      H55    1 C60
CONECT      H56    1 C62
CONECT      H57    1 C62
CONECT      H58    1 C63
CONECT      H59    1 C63
CONECT      H60    1 C65
END   
HET    5Z1            125
HETNAM     5Z1 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydr
HETNAM   2 5Z1 opyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-
HETNAM   3 5Z1 benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl
HETNAM   4 5Z1 )-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)ami
HETNAM   5 5Z1 no)ethyl)benzamide
FORMUL      5Z1    C50 H60 N6 O9

RESIDUE   5Z3     41
CONECT      C23    3 C1   C21  H1
CONECT      C5     4 C6   N4   H2   H3
CONECT      C10    3 C11  C15  N7
CONECT      C9     4 C8   N4   H4   H5
CONECT      C8     4 C9   N7   H6   H7
CONECT      C6     4 C5   N7   H8   H9
CONECT      C1     3 C23  C2   N17
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14 CL16
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C10  C14  H12
CONECT      C18    3 N17  N20  O19
CONECT      C2     3 C1   N4   O3
CONECT      C21    3 C23  N20  O22
CONECT      C24    4 C14  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      N17    3 C1   C18  H13
CONECT      N20    3 C18  C21  H14
CONECT      N4     3 C5   C9   C2
CONECT      N7     3 C10  C8   C6
CONECT      O19    1 C18
CONECT      O22    1 C21
CONECT      O3     1 C2
CONECT     CL16    1 C13
CONECT      H1     1 C23
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 N17
CONECT      H14    1 N20
END   
HET    5Z3             41
HETNAM     5Z3 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-c
HETNAM   2 5Z3 arbonyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      5Z3    C16 H14 Cl1 F3 N4 O3

RESIDUE   5Z4     87
CONECT      N1     3 C5   C6   C27
CONECT      N3     3 C17  C18  C16
CONECT      C4     3 C5   O2   N
CONECT      C5     4 N1   C4   H1   H2
CONECT      C6     4 N1   C7   H3   H4
CONECT      C7     3 C6   C8   C26
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C25  C9   N2
CONECT      C13    3 C12  C14  H6
CONECT      C15    4 C14  H7   H8   H9
CONECT      C17    4 N3   H10  H11  H12
CONECT      C20    4 C21  C24  C19  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  O4   H16  H17
CONECT      C24    4 C20  C23  H18  H19
CONECT      C26    3 C7   C25  H20
CONECT      C28    3 C33  C29  C27
CONECT      F3     1 C33
CONECT      C33    3 C28  F3   C32
CONECT      C32    3 C33  F2   C31
CONECT      F2     1 C32
CONECT      C31    3 C32  N5   C30
CONECT      N5     2 C31  N6
CONECT      N6     2 N5   N7
CONECT      N7     2 N6   H21
CONECT      C30    3 C31  F1   C29
CONECT      F1     1 C30
CONECT      C29    3 C28  C30  F
CONECT      F      1 C29
CONECT      C27    3 N1   C28  O5
CONECT      O5     1 C27
CONECT      O2     1 C4
CONECT      N      3 C4   C3   H22
CONECT      C3     4 N    C2   H23  H24
CONECT      C2     3 C3   O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H25  H26
CONECT      C      4 C1   H27  H28  H29
CONECT      C25    3 C10  C26  N4
CONECT      C9     3 C8   C10  H30
CONECT      N4     3 C25  C19  C11
CONECT      C19    4 C20  N4   H31  H32
CONECT      C23    4 C24  O4   H33  H34
CONECT      O4     2 C22  C23
CONECT      C11    3 N4   N2   C12
CONECT      N2     2 C10  C11
CONECT      C12    3 C13  C11  C18
CONECT      C18    3 N3   C12  H35
CONECT      C16    3 N3   O3   C14
CONECT      O3     1 C16
CONECT      C14    3 C13  C15  C16
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 N7
CONECT      H22    1 N
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C9
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C18
END   
HET    5Z4             87
HETNAM     5Z4 ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihyd
HETNAM   2 5Z4 ropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H
HETNAM   3 5Z4 -benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenza
HETNAM   4 5Z4 mido)acetamido)acetate
FORMUL      5Z4    C34 H35 F4 N8 O6 1+

RESIDUE   5Z5     39
CONECT      C17    4 N3  H171 H172 H173
CONECT      N3     3 C17  C16  H3
CONECT      C16    3 N3   O2   C12
CONECT      O2     1 C16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C13    3 C12  C15  N2
CONECT      C15    4 C13 H151 H152 H153
CONECT      N2     3 C13  C10  H2
CONECT      C10    3 C11  N2   C9
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   C5   C8
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C6   HB
CONECT      C6     3 C5   C3   N1
CONECT      N1     3 C6   C8   H1
CONECT      C8     3 C7   N1   O1
CONECT      O1     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H3     1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H2     1 N2
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      H1     1 N1
END   
HET    5Z5             39
HETNAM     5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M
HETNAM   2 5Z5 ETHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3
HETNAM   3 5Z5 -CARBOXAMIDE
FORMUL      5Z5    C17 H16 Cl1 N3 O2

RESIDUE   5Z6     55
CONECT      C10    3 C8   C11 H101
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16  C19
CONECT      C20    3 C12  C19 H201
CONECT      C21    3 C22  C7  H211
CONECT      C22    3 C21  C23  C27
CONECT      C24    4 C23 H242 H243 H241
CONECT      C26    4 C23 H261 H263 H262
CONECT      C1     4 C2  H011 H013 H012
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2  H033 H031 H032
CONECT      C4     4 C2  H042 H041 H043
CONECT      C5     3 C2   C6   C27
CONECT      C6     3 C5   C7  H061
CONECT      C7     3 C21  C6   C8
CONECT      C8     3 C10  C7   O9
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C20  C11
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  O17  O18
CONECT      C19    3 C15  C20 H191
CONECT      C23    4 C22  C24  C26  C25
CONECT      C25    4 C23 H253 H251 H252
CONECT      C27    3 C22  C5  H271
CONECT      O9     1 C8
CONECT      O17    1 C16
CONECT      O18    2 C16  H3
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H011    1 C1
CONECT     H013    1 C1
CONECT     H012    1 C1
CONECT     H033    1 C3
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H042    1 C4
CONECT     H041    1 C4
CONECT     H043    1 C4
CONECT     H061    1 C6
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H191    1 C19
CONECT     H253    1 C25
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT      H3     1 O18
END   
HET    5Z6             55
HETNAM     5Z6 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-
HETNAM   2 5Z6 1-enyl]benzoic acid
FORMUL      5Z6    C24 H28 O3

RESIDUE   5Z7     38
CONECT      C1     3 C2   C22  N16
CONECT      C10    3 C11  C15  N7
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13 CL23
CONECT      C13    3 C12  C14 BR24
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C10  C14  H3
CONECT      C17    3 N16  N19  O18
CONECT      C2     3 C1   N4   O3
CONECT      C20    3 C22  N19  O21
CONECT      C22    3 C1   C20  H4
CONECT      C5     4 C6   N4   H5   H6
CONECT      C6     4 C5   N7   H7   H8
CONECT      C8     4 C9   N7   H9   H10
CONECT      C9     4 C8   N4   H11  H12
CONECT      N16    3 C1   C17  H13
CONECT      N19    3 C17  C20  H14
CONECT      N4     3 C2   C5   C9
CONECT      N7     3 C10  C6   C8
CONECT      O18    1 C17
CONECT      O21    1 C20
CONECT      O3     1 C2
CONECT     BR24    1 C13
CONECT     CL23    1 C12
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C22
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N16
CONECT      H14    1 N19
END   
HET    5Z7             38
HETNAM     5Z7 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyri
HETNAM   2 5Z7 midine-2,4(1H,3H)-dione
FORMUL      5Z7    C15 H14 Br1 Cl1 N4 O3

RESIDUE   5Z8     15
CONECT      C1     3 C2   C6   N2
CONECT      C2     3 C1   N1   C3
CONECT      O3     1 N3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N3
CONECT      N1     2 C2   O1
CONECT      O1     2 N1   N2
CONECT      N2     2 C1   O1
CONECT      N3     3 O3   C6   O2
CONECT      O2     1 N3
CONECT      C3     3 C2   C4   CL1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      CL1    1 C3
END   
HET    5Z8             15
HETSYN     5Z8 4-chloranyl-7-nitro-2,1,3-benzoxadiazole; NBD-Cl; 4-nit
HETSYN   2 5Z8 ro-2,1,3-benzoxadiazole (post-reaction)
HETNAM     5Z8 4-chloro-7-nitrobenzofurazan
FORMUL      5Z8    C6 H2 Cl N3 O3

RESIDUE   5Z9     16
CONECT      N1     1 C5
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   C5   O1
CONECT      C4     4 C3   H6   H7   H8
CONECT      C5     2 N1   C3
CONECT      O1     2 C3   H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 O1
END   
HET    5Z9             16
HETNAM     5Z9 (2R)-2-methyl-2-oxidanyl-butanenitrile
FORMUL      5Z9    C5 H9 N1 O1

RESIDUE   5ZA     45
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  O24  C22  H23
CONECT      O24    2 C23  H24
CONECT      C22    4 C23  N26  C14  H22
CONECT      N26    3 C22 H261 H262
CONECT      C14    3 C22  N13  N15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  C16
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C11  C8   C1
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N10  C1
CONECT      N10    3 C2  H101 H102
CONECT      C1     3 C7   C6   C2
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C14  C16  C18
CONECT      C18    4 N15  C19 H181 H182
CONECT      C19    3 C18  O21  OXT
CONECT      O21    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      OXT    2 C19  HXT
CONECT      HXT    1 OXT
END   
HET    5ZA             45
HETNAM     5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H
HETNAM   2 5ZA -INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4
HETNAM   3 5ZA H-IMIDAZOL-4-ONE
FORMUL      5ZA    C17 H19 N5 O4

RESIDUE   5ZB     59
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C07  C14  H2
CONECT      C15    4 C22  N03  C16  H3
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C16  H6
CONECT      C22    3 C15  N23  O32
CONECT      C24    4 C26  N23  C25  H7
CONECT      C26    3 C24  C27  C31
CONECT      C28    3 C27  C29  H8
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C33
CONECT      N03    3 C15  C02  C04
CONECT      C04    3 N03  C05  C14
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C13  C06  N08
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 C10  N08  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 N08  C11  H13
CONECT      C14    3 C13  C04  H14
CONECT      C16    3 C15  C17  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  H15
CONECT      N23    3 C22  C24  H16
CONECT      C25    4 C24  H17  H18  H19
CONECT      C27    3 C26  C28  H20
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C26  C30  H23
CONECT      O32    1 C22
CONECT      C33    4 C02  H24  H25  H26
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 N23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
END   
HET    5ZB             59
HETNAM     5ZB (2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-
HETNAM   2 5ZB 1-phenylethyl]-2-(pyridin-3-yl)acetamide
FORMUL      5ZB    C27 H26 N4 O2

RESIDUE   5ZE     18
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   N6
CONECT      C5     4 C4   H5   H6   H7
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   N8   N9
CONECT      N8     3 C7   H8   H9
CONECT      N9     2 C2   C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 N8
CONECT      H9     1 N8
END   
HET    5ZE             18
HETNAM     5ZE 4,6-dimethylpyrimidin-2-amine
FORMUL      5ZE    C6 H9 N3

RESIDUE   5ZF     61
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C15    3 C04  C14  H3
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  N19  H4
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C17  C21  H6
CONECT      C26    4 C25  H7   H8   H9
CONECT      C28    3 C27  C29  H10
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C34
CONECT      N03    3 C02  C04  C16
CONECT      C04    3 C15  N03  C05
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  C08  C14
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C15  C07  H16
CONECT      C16    4 C17  N03  C23  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C20  C18
CONECT      C23    3 C16  N24  O33
CONECT      N24    3 C23  C25  H19
CONECT      C25    4 C26  N24  C27  H20
CONECT      C27    3 C28  C25  C32
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C27  C31  H24
CONECT      O33    1 C23
CONECT      C34    4 C02 CL35  H25  H26
CONECT     CL35    1 C34
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C34
CONECT      H26    1 C34
END   
HET    5ZF             61
HETNAM     5ZF N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S
HETNAM   2 5ZF )-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
FORMUL      5ZF    C29 H26 Cl1 N3 O2

RESIDUE   5ZG     29
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C1   P    H5   H6
CONECT      C8     4 C4   H7   H8   H9
CONECT      C9     4 C10  O1   H10  H11
CONECT      C10    4 C9   H12  H13  H14
CONECT      P      4 C7   O1   O2   O3
CONECT      O1     2 C9   P
CONECT      O2     2 P    H15
CONECT      O3     1 P
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 O2
END   
HET    5ZG             29
HETNAM     5ZG ethyl-4-methylbenzylphosphonate
FORMUL      5ZG    C10 H15 O3 P

RESIDUE   5ZH     60
CONECT      CAU    4 CAV  NAT  H1   H2
CONECT      CAV    4 CAU  NAW  H3   H4
CONECT      NAW    3 CAV  CAX  H5
CONECT      CAX    4 NAW  CAY  H7   H8
CONECT      CAY    4 CAX  NAT  H9   H10
CONECT      NAT    3 CAU  CAY  CAQ
CONECT      CAQ    3 NAT  CAR  CAP
CONECT      CAR    3 CAQ  CAZ  CAS
CONECT      CAZ    4 CAR  FBB  FBC  FBA
CONECT      FBB    1 CAZ
CONECT      FBC    1 CAZ
CONECT      FBA    1 CAZ
CONECT      CAS    3 CAR  CAN  H11
CONECT      CAP    3 CAQ  CAO  H12
CONECT      CAO    3 CAP  CAN  H13
CONECT      CAN    3 CAS  CAO  NAK
CONECT      NAK    3 CAN  CAG  NAL
CONECT      CAG    3 NAK  CAF  CAH
CONECT      CAF    3 CAG  CAE  CAA
CONECT      CAE    3 CAF  CAD  H14
CONECT      NAL    2 NAK  NAM
CONECT      NAM    2 NAL  CAH
CONECT      CAH    3 CAG  NAM  CAI
CONECT      CAI    3 CAH  OBD  NAJ
CONECT      OBD    1 CAI
CONECT      NAJ    3 CAI  CAA  H15
CONECT      CAA    3 CAF  NAJ  CAB
CONECT      CAB    3 CAA  CAC  H16
CONECT      CAC    3 CAB  CAD  H17
CONECT      CAD    3 CAE  CAC  CBE
CONECT      CBE    3 CAD  CBF  CBJ
CONECT      CBF    3 CBE  NBG  H18
CONECT      NBG    2 CBF  CBH
CONECT      CBJ    3 CBE  CBI  H19
CONECT      CBI    3 CBJ  CBH  H20
CONECT      CBH    3 NBG  CBI  OBK
CONECT      OBK    2 CBH  CBL
CONECT      CBL    4 OBK  H21  H22  H23
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 NAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAS
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAE
CONECT      H15    1 NAJ
CONECT      H16    1 CAB
CONECT      H17    1 CAC
CONECT      H18    1 CBF
CONECT      H19    1 CBJ
CONECT      H20    1 CBI
CONECT      H21    1 CBL
CONECT      H22    1 CBL
CONECT      H23    1 CBL
END   
HET    5ZH             60
HETNAM     5ZH 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(triflu
HETNAM   2 5ZH oromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-o
HETNAM   3 5ZH ne
FORMUL      5ZH    C26 H22 F3 N7 O2

RESIDUE   5ZI     56
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAC  NAP
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    3 CAD  NAF  NAO
CONECT      NAF    2 CAE  CAG
CONECT      CAG    3 NAF  CAH  CAL
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAM    3 CAH  OAN  NAO
CONECT      OAN    1 CAM
CONECT      NAO    3 CAE  CAM HNAO
CONECT      NAP    3 CAB  CAQ HNAP
CONECT      CAQ    3 NAP  CAR  CAV
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  CAW
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAQ  CAU  HAV
CONECT      CAW    3 CAT  OAX  NAY
CONECT      OAX    1 CAW
CONECT      NAY    3 CAW  CAZ HNAY
CONECT      CAZ    3 NAY  CBA  CBI
CONECT      CBA    3 CAZ  NBB  CBF
CONECT      NBB    2 CBA  CBC
CONECT      CBC    3 NBB  CBD  HBC
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBA  CBE  CBG
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CAZ  CBH  HBI
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAO    1 NAO
CONECT     HNAP    1 NAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HNAY    1 NAY
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    5ZI             56
HETNAM     5ZI 4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-
HETNAM   2 5ZI (quinolin-8-yl)benzamide
FORMUL      5ZI    C27 H21 N5 O3

RESIDUE   5ZJ     41
CONECT      C20    3 C22  N19  O21
CONECT      C22    3 C20  C1   H1
CONECT      C24    4 C13  F25  F26  F27
CONECT      C13    3 C24  C12  C14
CONECT      C12    3 C13  C11  H2
CONECT      C14    3 C13  C15 CL23
CONECT      C15    3 C14  C10  H3
CONECT      C17    3 N16  N19  O18
CONECT      C1     3 C22  C2   N16
CONECT      C10    3 C15  C11  N7
CONECT      C11    3 C12  C10  H4
CONECT      C2     3 C1   N4   O3
CONECT      C5     4 C6   N4   H5   H6
CONECT      C6     4 C5   N7   H7   H8
CONECT      C8     4 C9   N7   H9   H10
CONECT      C9     4 C8   N4   H11  H12
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      N16    3 C17  C1   H13
CONECT      N19    3 C20  C17  H14
CONECT      N4     3 C2   C5   C9
CONECT      N7     3 C10  C6   C8
CONECT      O18    1 C17
CONECT      O21    1 C20
CONECT      O3     1 C2
CONECT     CL23    1 C14
CONECT      H1     1 C22
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C11
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N16
CONECT      H14    1 N19
END   
HET    5ZJ             41
HETNAM     5ZJ 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-c
HETNAM   2 5ZJ arbonyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      5ZJ    C16 H14 Cl1 F3 N4 O3

RESIDUE   5ZK     21
CONECT      N12    2 C03  C11
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 N12  C04  N02
CONECT      C04    3 C03  C09  N05
CONECT      C07    3 C08  C09  N06
CONECT      C08    4 C07  H4   H5   H6
CONECT      C09    3 C04  C07  N10
CONECT      C11    3 N12  N10  H7
CONECT      N02    3 C01  C03  H8
CONECT      N05    3 C04  N06  H9
CONECT      N06    2 C07  N05
CONECT      N10    2 C09  C11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C11
CONECT      H8     1 N02
CONECT      H9     1 N05
END   
HET    5ZK             21
HETNAM     5ZK ~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
FORMUL      5ZK    C7 H9 N5

RESIDUE   5ZL     50
CONECT      C21    4 C22  C23  O05  H1
CONECT      C22    4 C21  C24  O06  H2
CONECT      C24    4 C22  N19  O04  H3
CONECT      C26    3 N19  N20  O08
CONECT      C28    3 C27  C29  H4
CONECT      C23    4 C21  C25  O04  H5
CONECT      C25    4 C23  O07  H6   H7
CONECT      C27    3 C28  N19  H8
CONECT      C29    3 C28  N20  O12
CONECT      N19    3 C24  C26  C27
CONECT      N20    2 C26  C29
CONECT      O04    2 C24  C23
CONECT      O05    2 C21  H9
CONECT      O06    2 C22  H10
CONECT      O07    2 C25  P01
CONECT      O08    2 C26  H17
CONECT      O09    2 P01  P02
CONECT      O10    1 P01
CONECT      O11    2 P01  H11
CONECT      O12    2 C29  P30
CONECT      O13    2 P02  P03
CONECT      O14    1 P02
CONECT      O15    2 P02  H12
CONECT      O16    1 P03
CONECT      O17    2 P03  H13
CONECT      O18    2 P03  H14
CONECT      O31    2 P30  H15
CONECT      O32    1 P30
CONECT      O33    2 P30  H16
CONECT      P01    4 O07  O09  O10  O11
CONECT      P02    4 O09  O13  O14  O15
CONECT      P03    4 O13  O16  O17  O18
CONECT      P30    4 O12  O31  O32  O33
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C28
CONECT      H5     1 C23
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C27
CONECT      H9     1 O05
CONECT      H10    1 O06
xxCONECT      H11    1 O11
xxCONECT      H12    1 O15
xxCONECT      H13    1 O17
xxCONECT      H14    1 O18
xxCONECT      H15    1 O31
xxCONECT      H16    1 O33
CONECT      H17    1 O08
END   
HET    5ZL             50
HETNAM     5ZL [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxid
HETNAM   2 5ZL anyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-
HETNAM   3 5ZL oxidanyl-phosphoryl] phosphono hydrogen phosphate
FORMUL      5ZL    C9 H17 N2 O18 P4 1+

RESIDUE   5ZM     33
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C10  C19
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 C2   N9   O11
CONECT      O11    1 C10
CONECT      C12    3 C5   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  F18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      F18    1 C15
CONECT      C19    4 C2  H191 H192 H193
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 N9
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    5ZM             33
HETNAM     5ZM 5-(4-FLUOROPHENYL)-3,3-DIMETHYL-INDOLIN-2-ONE
FORMUL      5ZM    C16 H14 F1 N1 O1

RESIDUE   5ZN     40
CONECT      C8     4 C9   N7   H1   H2
CONECT      C9     4 C8   N4   H3   H4
CONECT      C1     3 C2   C21  N15
CONECT      C10    3 C11  C14  N7
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C22  H6
CONECT      C13    3 C14  C22 CL25
CONECT      C14    3 C10  C13  H7
CONECT      C16    3 N15  N18  O17
CONECT      C19    3 C21  N18  O20
CONECT      C2     3 C1   N4   O3
CONECT      C21    4 C1   C19  H8   H9
CONECT      C22    3 C12  C13  C23
CONECT      C23    3 C22  O24  H10
CONECT      C5     4 C6   N4   H11  H12
CONECT      C6     4 C5   N7   H13  H14
CONECT      N15    2 C1   C16
CONECT      N18    3 C16  C19  H15
CONECT      N4     3 C9   C2   C5
CONECT      N7     3 C8   C10  C6
CONECT      O17    1 C16
CONECT      O20    1 C19
CONECT      O24    1 C23
CONECT      O3     1 C2
CONECT     CL25    1 C13
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 N18
END   
HET    5ZN             40
HETNAM     5ZN 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4
HETNAM   2 5ZN -carbonyl)piperazin-1-yl]benzaldehyde
FORMUL      5ZN    C16 H15 Cl1 N4 O4

RESIDUE   5ZO     38
CONECT      O1     2 C1   C2
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C7   H5
CONECT      C5     3 C2   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    3 C10  O2   O3
CONECT      O2     1 C11
CONECT      O3     2 C11  H11
CONECT      C12    3 C9   N1   S1
CONECT      N1     2 C12  C13
CONECT      C13    3 N1   C14  C18
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  S1
CONECT      S1     2 C12  C18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 O3
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
END   
HET    5ZO             38
HETNAM     5ZO (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but
HETNAM   2 5ZO -3-enoic acid
FORMUL      5ZO    C18 H15 N1 O3 S1

RESIDUE   5ZP     71
CONECT      C2     3 C3   C7   C9
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      N1     3 C3   C8   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 N1   C9   N13
CONECT      C9     3 C2   C8   C10
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C18  N13
CONECT      C14    4 C4   C15  C16  H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C14  C15  H9   H10
CONECT      C17    3 C11  N22  O19
CONECT      C18    4 C12  H11  H12  H13
CONECT      C20    3 C23  N21  O19
CONECT      C23    4 C20  C24  C25  H14
CONECT      C24    4 C23  C26  H15  H16
CONECT      C25    4 C23  C30  C31  H17
CONECT      C26    3 C24  N28  O27
CONECT      C29    4 C32  C33  N28  H18
CONECT      C30    4 C25  H19  H20  H21
CONECT      C31    4 C25  H22  H23  H24
CONECT      C32    4 C29  H25  H26  H27
CONECT      C33    3 C29  C34  C38
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C34  C36  H29
CONECT      C36    3 C35  C37  H30
CONECT      C37    3 C36  C38  H31
CONECT      C38    3 C33  C37  H32
CONECT      N13    2 C8   C12
CONECT      N21    2 C20  N22
CONECT      N22    2 C17  N21
CONECT      N28    3 C26  C29  H33
CONECT      O19    2 C17  C20
CONECT      O27    1 C26
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 N28
END   
HET    5ZP             71
HETNAM     5ZP (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b
HETNAM   2 5ZP ]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R
HETNAM   3 5ZP })-1-phenylethyl]pentanamide
FORMUL      5ZP    C31 H33 N5 O2

RESIDUE   5ZQ     57
CONECT      N1     2 C6   C13
CONECT      N3     2 C17  C18
CONECT      C4     4 C3   H5   H6   H4
CONECT      C5     3 C6   C22  C3
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C11  C9   CL1
CONECT      C13    4 N1   C14  C23  H11
CONECT      C15    3 C14  N2   O1
CONECT      C17    3 N3   C21  C16
CONECT      C20    3 C21  C19  H19
CONECT      C21    3 C17  C20  H20
CONECT      C22    3 C5   N4   S1
CONECT      C24    3 C25  N4   N6
CONECT      C1     4 C2   H3   H1   H2
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C7   C11  H10
CONECT      C14    4 C13  C15  H13  H12
CONECT      C16    4 C17  N2   H16  H15
CONECT      C18    3 N3   C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      C2     3 C1   C3   S1
CONECT      C23    3 C13  N4   N5
CONECT      C25    4 C24  H21  H22  H23
CONECT      C3     3 C4   C5   C2
CONECT      C9     3 C8   C10  H8
CONECT      N2     3 C15  C16  H14
CONECT      N4     3 C22  C24  C23
CONECT      N5     2 C23  N6
CONECT      N6     2 C24  N5
CONECT      O1     1 C15
CONECT      S1     2 C22  C2
CONECT      CL1    1 C10
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H4     1 C4
CONECT      H7     1 C8
CONECT      H11    1 C13
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H13    1 C14
CONECT      H12    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H8     1 C9
CONECT      H14    1 N2
END   
HET    5ZQ             57
HETNAM     5ZQ 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thien
HETNAM   2 5ZQ o[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(p
HETNAM   3 5ZQ yridin-2-yl)methyl]acetamide
FORMUL      5ZQ    C25 H23 Cl N6 O S

RESIDUE   5ZS     44
CONECT      N1     3 C2   C5   C6
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 N1   C4   H7   H8
CONECT      C6     4 N1   C7   H9   H10
CONECT      C1     3 C2   O1   O2
CONECT      C10    4 C11  N2   H11  H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  C13  O7   H15
CONECT      C13    3 C12  O5   O6
CONECT      C7     4 C6   C8   H16  H17
CONECT      C8     4 C7   C9   N2   H18
CONECT      C9     3 C8   O3   O4
CONECT      N2     3 C10  C8   H19
CONECT      O1     1 C1
CONECT      O2     2 C1   H21
CONECT      O3     2 C9   H22
CONECT      O4     1 C9
CONECT      O5     2 C13  H23
CONECT      O6     1 C13
CONECT      O7     2 C12  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 N2
CONECT      H21    1 O2
CONECT      H22    1 O3
CONECT      H23    1 O5
CONECT      H24    1 O7
END   
HET    5ZS             44
HETNAM     5ZS (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxid
HETNAM   2 5ZS anylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl
HETNAM   3 5ZS ]pyrrolidine-2-carboxylic acid
FORMUL      5ZS    C13 H22 N2 O7

RESIDUE   5ZT     42
CONECT      C2     3 C1   N4   O3
CONECT      C6     4 C5   N7   H1   H2
CONECT      C5     4 C6   N4   H3   H4
CONECT      N7     3 C6   C8   C10
CONECT      C8     4 N7   C9   H5   H6
CONECT      C1     3 C2   C22  N16
CONECT      C10    3 N7   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C13  C15 CL25
CONECT      C15    3 C10  C14  H9
CONECT      C17    3 N16  N19  O18
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C1   C20  H10  H11
CONECT      C23    4 C13  O24  H12  H13
CONECT      C9     4 C8   N4   H14  H15
CONECT      N16    2 C1   C17
CONECT      N19    3 C17  C20  H16
CONECT      N4     3 C2   C5   C9
CONECT      O18    1 C17
CONECT      O21    1 C20
CONECT      O24    2 C23  H17
CONECT      O3     1 C2
CONECT     CL25    1 C14
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N19
CONECT      H17    1 O24
END   
HET    5ZT             42
HETNAM     5ZT 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-car
HETNAM   2 5ZT bonyl}pyrimidine-2,4(3H,5H)-dione
FORMUL      5ZT    C16 H17 Cl1 N4 O4

RESIDUE   5ZV     70
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N  H1   H2
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H3
CONECT      C5N    3 C4N  C6N  H4
CONECT      C6N    3 C5N  N1N  H5
CONECT      C2N    3 C3N  N1N  H6
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H7
CONECT      C2D    4 C1D  F2D  C3D  H8
CONECT      F2D    1 C2D
CONECT      C3D    4 C2D  O3D  C4D  H9
CONECT      O3D    2 C3D  H10
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H11
CONECT      C5D    4 C4D  O5D  H12  H13
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H15
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H16  H17
CONECT      C4B    4 C5B  O4B  C3B  H18
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H19
CONECT      C2B    4 C1B  O2B  C3B  H20
CONECT      O2B    2 C2B  H21
CONECT      C3B    4 C4B  C2B  O3B  H22
CONECT      O3B    2 C3B  H23
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H24
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H25  H26
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H27
CONECT      N1A    2 C6A  C2A
CONECT      H1     1 N7N
CONECT      H2     1 N7N
CONECT      H3     1 C4N
CONECT      H4     1 C5N
CONECT      H5     1 C6N
CONECT      H6     1 C2N
CONECT      H7     1 C1D
CONECT      H8     1 C2D
CONECT      H9     1 C3D
CONECT      H10    1 O3D
CONECT      H11    1 C4D
CONECT      H12    1 C5D
CONECT      H13    1 C5D
xxCONECT      H15    1 O2A
CONECT      H16    1 C5B
CONECT      H17    1 C5B
CONECT      H18    1 C4B
CONECT      H19    1 C1B
CONECT      H20    1 C2B
CONECT      H21    1 O2B
CONECT      H22    1 C3B
CONECT      H23    1 O3B
CONECT      H24    1 C8A
CONECT      H25    1 N6A
CONECT      H26    1 N6A
CONECT      H27    1 C2A
END   
HET    5ZV             70
HETNAM     5ZV [[(2~{R},3~{R},4~{S},5~{R})-5-(3-aminocarbonylpyridin-1
HETNAM   2 5ZV -yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidany
HETNAM   3 5ZV l-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopuri
HETNAM   4 5ZV n-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen ph
HETNAM   5 5ZV osphate
FORMUL      5ZV    C21 H27 F N7 O13 P2

RESIDUE   5ZW     38
CONECT      C1     3 C2   C23  N17
CONECT      C2     3 C1   O3   N4
CONECT      C5     4 C6   N4   H1   H2
CONECT      C6     4 C5   N7   H3   H4
CONECT      C8     4 C9   N7   H5   H6
CONECT      C9     4 C8   N4   H7   H8
CONECT      C10    3 C11  C15  N7
CONECT      O3     1 C2
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14 CL16
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C14  H12
CONECT      C18    3 N17  N20  O19
CONECT      C21    3 C23  N20  O22
CONECT      C23    3 C1   C21  H13
CONECT      N17    3 C1   C18  H14
CONECT      N20    3 C18  C21  H15
CONECT      N4     3 C2   C5   C9
CONECT      N7     3 C6   C8   C10
CONECT      O19    1 C18
CONECT      O22    1 C21
CONECT     CL16    1 C13
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C23
CONECT      H14    1 N17
CONECT      H15    1 N20
END   
HET    5ZW             38
HETNAM     5ZW 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2
HETNAM   2 5ZW ,4(1H,3H)-dione
FORMUL      5ZW    C15 H15 Cl1 N4 O3

RESIDUE   5ZY     77
CONECT      C18    4 C19  O17  H1   H2
CONECT      C19    4 C18  C34  O20  H3
CONECT      C21    4 C32  N22  O20  H4
CONECT      C23    3 N22  N24  H5
CONECT      C25    3 C26  C31  N24
CONECT      C26    3 C25  N27  N28
CONECT      C29    3 N28  N30  H6
CONECT      C31    3 C25  N22  N30
CONECT      C32    4 C21  C34  O33  H7
CONECT      O11    1 P10
CONECT      C34    4 C19  C32  O35  H8
CONECT      C37    4 C04  N38  O36  H9
CONECT      C39    4 C40  N38  H10  H11
CONECT      O12    2 P10  H12
CONECT      C40    4 C39  C41  H13  H14
CONECT      O13    2 P10  P14
CONECT      C41    4 C40  C42  H15  H16
CONECT      C42    4 C41  C44  N43  H17
CONECT      C44    3 C42  O45  H18
CONECT      C02    3 N01  N38  O03
CONECT      C04    4 C37  C05  O03  H19
CONECT      C05    4 C04  C07  O06  H20
CONECT      C07    4 C05  C08  O36  H21
CONECT      C08    4 C07  O09  H22  H23
CONECT      N01    2 C02  H24
CONECT      N22    3 C21  C23  C31
CONECT      N24    2 C23  C25
CONECT      N27    3 C26  H25  H26
CONECT      N28    2 C26  C29
CONECT      N30    2 C29  C31
CONECT      N38    3 C37  C39  C02
CONECT      N43    3 C42  H27  H28
CONECT      O03    2 C02  C04
CONECT      O06    2 C05  H30
CONECT      O09    2 C08  P10
CONECT      O15    1 P14
CONECT      O16    2 P14  H31
CONECT      O17    2 C18  P14
CONECT      O20    2 C19  C21
CONECT      O33    2 C32  H32
CONECT      O35    2 C34  H33
CONECT      O36    2 C37  C07
CONECT      O45    1 C44
CONECT      P10    4 O11  O12  O13  O09
CONECT      P14    4 O13  O15  O16  O17
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C21
CONECT      H5     1 C23
CONECT      H6     1 C29
CONECT      H7     1 C32
CONECT      H8     1 C34
CONECT      H9     1 C37
CONECT      H10    1 C39
CONECT      H11    1 C39
xxCONECT      H12    1 O12
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 C41
CONECT      H16    1 C41
CONECT      H17    1 C42
CONECT      H18    1 C44
CONECT      H19    1 C04
CONECT      H20    1 C05
CONECT      H21    1 C07
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 N01
CONECT      H25    1 N27
CONECT      H26    1 N27
CONECT      H27    1 N43
CONECT      H28    1 N43
CONECT      H30    1 O06
xxCONECT      H31    1 O16
CONECT      H32    1 O33
CONECT      H33    1 O35
END   
HET    5ZY             77
HETNAM     5ZY [[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4
HETNAM   2 5ZY ~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a}
HETNAM   3 5ZY ,5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methox
HETNAM   4 5ZY y-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-
HETNAM   5 5ZY aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hy
HETNAM   6 5ZY drogen phosphate
FORMUL      5ZY    C21 H32 N8 O14 P2

RESIDUE   5ZZ     27
CONECT      C2     4 S1   N3   C2B  C2A
CONECT      C4     4 C5   C4A  N3   H1
CONECT      C5     4 C4   S1   C5A  C5B
CONECT      S1     2 C2   C5
CONECT      O42    1 C4A
CONECT      C4A    3 C4   O42  O41
CONECT      O41    2 C4A  H2
CONECT      N3     3 C2   C4   H3
CONECT      C2B    4 C2   H5   H6   H7
CONECT      C2A    3 C2   O21  O22
CONECT      O21    2 C2A  H8
CONECT      O22    1 C2A
CONECT      C5A    4 C5   H9   H10  H11
CONECT      C5B    4 C5   H12  H13  H14
CONECT      H1     1 C4
CONECT      H2     1 O41
CONECT      H3     1 N3
CONECT      H5     1 C2B
CONECT      H6     1 C2B
CONECT      H7     1 C2B
CONECT      H8     1 O21
CONECT      H9     1 C5A
CONECT      H10    1 C5A
CONECT      H11    1 C5A
CONECT      H12    1 C5B
CONECT      H13    1 C5B
CONECT      H14    1 C5B
END   
HET    5ZZ             27
HETNAM     5ZZ (2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dica
HETNAM   2 5ZZ rboxylic acid
FORMUL      5ZZ    C8 H13 N1 O4 S1

RESIDUE   600    100
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C68
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    2 P55  H57
CONECT      O58    1 P55
CONECT      C61    3 C64  C68  H61
CONECT      C62    3 C63  C67  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C61  C63  C65
CONECT      C65    3 C64  N66  C70
CONECT      N66    2 C65  C67
CONECT      C67    3 C62  N66  C71
CONECT      C68    3 C24  C61  C69
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C65  C69  P79
CONECT      P79    4 C70  O80  O81  O82
CONECT      O80    2 P79  H80
CONECT      O81    2 P79  H81
CONECT      O82    1 P79
CONECT      C76    4 O77 H761 H762 H763
CONECT      O77    2 C76  C71
CONECT      C71    4 C67  O77  C72  H71
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74  C75  H73
CONECT      C74    4 C73 H741 H742 H743
CONECT      C75    4 C73 H751 H752 H753
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H57    1 O57
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H69    1 C69
xxCONECT      H80    1 O80
xxCONECT      H81    1 O81
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT      H71    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT      H73    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H743    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
END   
HET    600            100
HETNAM     600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR
HETNAM   2 600 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1
HETNAM   3 600 S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      600    C43 H42 F2 N4 O7 P2

RESIDUE   601     26
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   O
CONECT      N1     3 C6   N2   H2
CONECT      C7     3 C5   C8   H3
CONECT      C8     3 C7   C2   H4
CONECT      N2     3 N1   H5   H6
CONECT      O      1 C6
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C8   C3   N
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H8   H9   H10
CONECT      C      4 N    H11  H12  H13
CONECT      H1     1 C4
CONECT      H2     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    601             26
HETNAM     601 4-(dimethylamino)benzohydrazide
FORMUL      601    C9 H13 N3 O1

RESIDUE   602     43
CONECT      OAL    1 SAI
CONECT      SAI    4 OAL  OAJ  OAK  OAH
CONECT      OAJ    2 SAI  H20
CONECT      OAK    1 SAI
CONECT      OAH    2 SAI  NAG
CONECT      NAG    3 OAH  CAE  H1
CONECT      CAE    4 NAG  CAF  CAD  H2
CONECT      CAF    4 CAE  CB   H3   H4
CONECT      CB     4 CAF  CA   H5   H6
CONECT      CAD    4 CAE  N    H7   H8
CONECT      N      3 CAD  CAM  CA
CONECT      CAM    3 N    OAN  H9
CONECT      OAN    1 CAM
CONECT      CA     4 CB   N    C    H10
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    NAR  H11
CONECT      NAR    3 NAQ  CAS  H12
CONECT      CAS    3 NAR  OAU  CAT
CONECT      OAU    1 CAS
CONECT      CAT    4 CAS  CAV  CAX  H13
CONECT      CAV    4 CAT  NAW  H14  H15
CONECT      NAW    3 CAV  CAX  H16
CONECT      CAX    4 CAT  NAW  H18  H19
CONECT      H1     1 NAG
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAM
CONECT      H10    1 CA
CONECT      H11    1 NAQ
CONECT      H12    1 NAR
CONECT      H13    1 CAT
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 NAW
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 OAJ
END   
HET    602             43
HETNAM     602 [[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoy
HETNAM   2 602 l]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
FORMUL      602    C11 H19 N5 O7 S1

RESIDUE   603     62
CONECT      C1     2 C15  N27
CONECT      C2     3 C3   C4   H1
CONECT      C3     3 C2   C8   H2
CONECT      C4     3 C2   C9   H3
CONECT      C5     3 C10  C11  H4
CONECT      C6     3 C12  C15  H5
CONECT      C7     3 C13  C15  H6
CONECT      C8     3 C3   C16  H7
CONECT      C9     3 C4   C16  H8
CONECT      C10    3 C5   C17  H9
CONECT      C11    3 C5   C18  H10
CONECT      C12    3 C6   C19  H11
CONECT      C13    3 C7   C19  H12
CONECT      C14    3 C17  C18  H13
CONECT      C15    3 C1   C6   C7
CONECT      C16    3 C8   C9   C17
CONECT      C17    3 C10  C14  C16
CONECT      C18    3 C11  C14  C20
CONECT      C19    3 C12  C13  S37
CONECT      C20    3 C18  N28  O30
CONECT      C21    4 C22  C25  N28  H14
CONECT      C22    4 C21  C23  O34  H15
CONECT      C23    4 C22  C24  O35  H16
CONECT      C24    4 C23  C26  O33  H17
CONECT      C25    4 C21  O33  O36  H18
CONECT      C26    4 C24  N29  H19  H20
CONECT      N27    1 C1
CONECT      N28    3 C20  C21  H21
CONECT      N29    3 C26  S37  H22
CONECT      O30    1 C20
CONECT      O31    1 S37
CONECT      O32    1 S37
CONECT      O33    2 C24  C25
CONECT      O34    2 C22  H23
CONECT      O35    2 C23  H24
CONECT      O36    2 C25  H25
CONECT      S37    4 C19  N29  O31  O32
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 N28
CONECT      H22    1 N29
CONECT      H23    1 O34
CONECT      H24    1 O35
CONECT      H25    1 O36
END   
HET    603             62
HETNAM     603 ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanopheny
HETNAM   2 603 l)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-
HETNAM   3 603 3-phenyl-benzamide
FORMUL      603    C26 H25 N3 O7 S1

RESIDUE   604     54
CONECT      C1A    3 C2A  C3A  H1A
CONECT      C2A    3 C1A  C6A  H2A
CONECT      C3A    3 C1A  C8   H3A
CONECT      C4A    3 C6A  C8   H4A
CONECT      C5A    3 C7   C10  H5A
CONECT      C6A    3 C2A  C4A  C11
CONECT      C7     3 C5A  C9   C12
CONECT      C8     3 C3A  C4A  BR
CONECT      C9     3 C7   C18  O27
CONECT      C10    3 C5A  O27  S32
CONECT      C11    3 C6A  N2   O23
CONECT      C12    3 C7   O22  O24
CONECT      C2     4 C3   C1   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C1     4 C2   O5   O1   H1
CONECT      C18    4 C9   H11  H12  H13
CONECT      C6     4 C5   N21  H61  H62
CONECT      N2     3 C11  C2  HN21
CONECT      N21    3 C6   S32  H17
CONECT      O22    1 C12
CONECT      O23    1 C11
CONECT      O24    2 C12  H18
CONECT      O25    1 S32
CONECT      O26    1 S32
CONECT      O27    2 C9   C10
CONECT      O5     2 C5   C1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O1     2 C1   HO1
CONECT      S32    4 C10  N21  O25  O26
CONECT      BR     1 C8
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT      H17    1 N21
CONECT      H18    1 O24
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    604             54
HETSYN     604 5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-bromophenyl)c
HETSYN   2 604 arbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfa
HETSYN   3 604 moyl]-2-m  ethyl-furan-3-carboxylic acid; 2-[(3-bromobe
HETSYN   4 604 nzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-
HETSYN   5 604 yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucose; 2-[(3-b
HETSYN   6 604 romobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfu
HETSYN   7 604 ran-2-yl)sulfonyl]amino}-2,6-dideoxy-D-glucose; 2-[(3-b
HETSYN   8 604 romobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfu
HETSYN   9 604 ran-2-yl)sulfonyl]amino}-2,6-dideoxy-glucose
HETNAM     604 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-m
HETNAM   2 604 ethylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glu
HETNAM   3 604 copyranos  e
FORMUL      604    C19 H21 Br1 N2 O10 S1

RESIDUE   605     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F35
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F34
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   C11  H10 H10A
CONECT      C11    4 C10  C14  N15  H11
CONECT      C14    3 C11  C17  C21
CONECT      N15    3 C11 HN15 HN1A
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C26    3 C19  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C40
CONECT      C31    3 C26  C30  H31
CONECT      F34    1 C5
CONECT      F35    1 C2
CONECT      C40    3 C30  N41  O42
CONECT      N41    3 C40 HN41 HN4A
CONECT      O42    1 C40
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN41    1 N41
CONECT     HN4A    1 N41
END   
HET    605             44
HETNAM     605 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3
HETNAM   2 605 -carboxamide
FORMUL      605    C21 H18 F2 N2 O1

RESIDUE   606     51
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C28  H33
CONECT      C28    3 C29  C33  C27
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  P24 H251 H252
CONECT      P24    4 C25  O34  O35  C23
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      C23    4 P24  C1  H231 H232
CONECT      C1     4 C23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    3 C10 H121 H122
CONECT      N11    2 C10 HN11
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT     HO35    1 O35
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HN11    1 N11
END   
HET    606             51
HETNAM     606 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYD
HETNAM   2 606 ROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID
FORMUL      606    C19 H24 N3 O4 P1

RESIDUE   607     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  N2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N2B    3 C2B HN2A HN2B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HN2A    1 N2B
CONECT     HN2B    1 N2B
END   
HET    607             53
HETSYN     607 CRA_18607
HETNAM     607 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-
HETNAM   2 607 2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      607    C24 H19 N5 O5 2-

RESIDUE   608     50
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O2
CONECT      C16    3 N4   C17  H16
CONECT      N4     2 C16  C9
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C8   C7
CONECT      C8     3 C18  C9   H8
CONECT      C9     3 N4   C8   H9
CONECT      C19    3 C20  C23  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N3   H22
CONECT      N3     2 C22  C23
CONECT      C23    3 C19  N3   N1
CONECT      N1     3 C23  C7   HN1
CONECT      C7     4 C18  N1   H71  H72
CONECT      C24    3 C19  N2   O1
CONECT      N2     3 C12  C24  HN2
CONECT      O1     1 C24
CONECT      O2     2 C15  C5
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    608             50
HETNAM     608 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicoti
HETNAM   2 608 namide
FORMUL      608    C24 H20 N4 O2

RESIDUE   609     34
CONECT      CAW    3 CAR  CAS  CAT
CONECT      CAR    3 CAW  CAI  CAO
CONECT      CAI    3 CAR  CAF  HAI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAJ    3 CAF  CAS  HAJ
CONECT      CAS    3 CAW  CAJ  CAP
CONECT      CAP    3 CAS  OAB  NAX
CONECT      OAB    1 CAP
CONECT      NAX    3 CAP  CAU  CAV
CONECT      CAU    3 NAX  CAK  CAQ
CONECT      CAK    3 CAU  CAE  HAK
CONECT      CAE    3 CAK  CAD  HAE
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAH    3 CAD  CAQ  HAH
CONECT      CAQ    3 CAU  CAH  NAM
CONECT      NAM    2 CAQ  CAV
CONECT      CAV    3 NAX  NAM  CAT
CONECT      CAT    3 CAW  CAV  CAL
CONECT      CAL    3 CAT  CAG  HAL
CONECT      CAG    3 CAL  CAO  HAG
CONECT      CAO    3 CAR  CAG  CAN
CONECT      CAN    3 CAO  OAC  OAA
CONECT      OAC    2 CAN HOAC
CONECT      OAA    1 CAN
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
END   
HET    609             34
HETNAM     609 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carbo
HETNAM   2 609 xylic acid
FORMUL      609    C19 H10 N2 O3

RESIDUE   60A     24
CONECT      C8     4 C7   O10  H1   H2
CONECT      C7     4 C8   O5   H3   H4
CONECT      C1     4 O4   C3   C2   H5
CONECT      O5     2 C7   C3
CONECT      C6     4 O4   O9   H6   H7
CONECT      O4     2 C1   C6
CONECT      C3     4 C1   O5   H8   H9
CONECT      C2     4 C1   H10  H11  H12
CONECT      O9     2 C6   H13
CONECT      O10    2 C8   H14
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 O9
CONECT      H14    1 O10
END   
HET    60A             24
HETNAM     60A 2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol
FORMUL      60A    C6 H14 O4

RESIDUE   60B     53
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   N6   H1
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     3 C8   N6   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   N10
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      N3     2 C4   C2
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C1   N10
CONECT      N6     2 C5   C7
CONECT      N10    3 C11  C9   C2
CONECT      N14    3 C7   C15  H13
CONECT      C15    3 N14  C16  N20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  N18  H15
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C21
CONECT      N20    2 C15  C19
CONECT      C21    3 C19  C22  C25
CONECT      C22    3 C21  N23  H16
CONECT      N23    2 C22  N24
CONECT      N24    3 N23  C25  S26
CONECT      C25    3 C21  N24  H17
CONECT      S26    4 N24  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  C30  C31  H18
CONECT      C30    4 C29  C31  H19  H20
CONECT      C31    4 C29  C30  H21  H22
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C25
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
END   
HET    60B             53
HETNAM     60B ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-
HETNAM   2 60B yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amin
HETNAM   3 60B e
FORMUL      60B    C20 H22 N8 O2 S1

RESIDUE   60C     60
CONECT      C1     3 C2   C7   C47
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C11  C46
CONECT      C4     3 C5   C13  C47
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   C19
CONECT      C7     3 C1   C6   C10
CONECT      C8     3 C2   C9   C48
CONECT      C9     3 C8   C10  C50
CONECT      C10    3 C7   C9   C18
CONECT      C11    3 C3   C12  C15
CONECT      C12    3 C11  C22  C48
CONECT      C13    3 C4   C17  C44
CONECT      C14    3 C15  C20  C45
CONECT      C15    3 C11  C14  C23
CONECT      C16    3 C5   C17  C25
CONECT      C17    3 C13  C16  C27
CONECT      C18    3 C10  C19  C33
CONECT      C19    3 C6   C18  C24
CONECT      C20    3 C14  C21  C29
CONECT      C21    3 C20  C26  C44
CONECT      C22    3 C12  C23  C31
CONECT      C23    3 C15  C22  C28
CONECT      C24    3 C19  C25  C55
CONECT      C25    3 C16  C24  C34
CONECT      C26    3 C21  C27  C41
CONECT      C27    3 C17  C26  C35
CONECT      C28    3 C23  C29  C39
CONECT      C29    3 C20  C28  C40
CONECT      C30    3 C31  C37  C49
CONECT      C31    3 C22  C30  C38
CONECT      C32    3 C33  C36  C50
CONECT      C33    3 C18  C32  C57
CONECT      C34    3 C25  C35  C54
CONECT      C35    3 C27  C34  C51
CONECT      C36    3 C32  C37  C58
CONECT      C37    3 C30  C36  C43
CONECT      C38    3 C31  C39  C43
CONECT      C39    3 C28  C38  C42
CONECT      C40    3 C29  C41  C42
CONECT      C41    3 C26  C40  C51
CONECT      C42    3 C39  C40  C52
CONECT      C43    3 C37  C38  C59
CONECT      C44    3 C13  C21  C45
CONECT      C45    3 C14  C44  C46
CONECT      C46    3 C3   C45  C47
CONECT      C47    3 C1   C4   C46
CONECT      C48    3 C8   C12  C49
CONECT      C49    3 C30  C48  C50
CONECT      C50    3 C9   C32  C49
CONECT      C51    3 C35  C41  C53
CONECT      C52    3 C42  C53  C59
CONECT      C53    3 C51  C52  C56
CONECT      C54    3 C34  C55  C56
CONECT      C55    3 C24  C54  C57
CONECT      C56    3 C53  C54  C60
CONECT      C57    3 C33  C55  C58
CONECT      C58    3 C36  C57  C60
CONECT      C59    3 C43  C52  C60
CONECT      C60    3 C56  C58  C59
END   
HET    60C             60
HETSYN     60C buckminsterfullerene, buckyball
HETNAM     60C (C_{60}-I_{h})[5,6]fullerene
FORMUL      60C    C60

RESIDUE   60D     69
CONECT      C14    3 N13  C15  N19
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   C31
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   N11  N13
CONECT      C12    3 C7   N11  H3
CONECT      C3     4 C2   H4   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   N4   H10
CONECT      N4     3 C5   C8   C2
CONECT      N11    2 C10  C12
CONECT      N13    3 C14  C10  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  C20
CONECT      N19    2 C14  C18
CONECT      C20    3 C18  C21  C24
CONECT      C21    3 C20  N22  H14
CONECT      N22    2 C21  N23
CONECT      N23    3 N22  C24  S25
CONECT      C24    3 C20  N23  H15
CONECT      S25    4 N23  O26  O27  C28
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      C28    4 S25  C29  C30  H16
CONECT      C29    4 C28  C30  H17  H18
CONECT      C30    4 C28  C29  H19  H20
CONECT      C31    3 C6   O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H21
CONECT      C34    4 N33  C35  C39  H22
CONECT      C35    4 C34  C36  H23  H24
CONECT      C36    4 C35  O37  H25  H26
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  H27  H28
CONECT      C39    4 C34  C38  H29  H30
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 N13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 N33
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C39
CONECT      H30    1 C39
END   
HET    60D             69
HETNAM     60D 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl
HETNAM   2 60D ]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]py
HETNAM   3 60D ridine-3-carboxamide
FORMUL      60D    C26 H30 N8 O4 S1

RESIDUE   60E     72
CONECT      C4     4 C3   H1   H2   H3
CONECT      C6     3 C11  C7   N5
CONECT      C11    3 C6   C10  C12
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   N9   N22
CONECT      C10    3 C11  N9   H5
CONECT      C12    3 C11  N13  N14
CONECT      C3     4 C4   C2   N5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   H10  H11
CONECT      N5     3 C6   C3   N13
CONECT      N9     2 C8   C10
CONECT      N13    2 C12  N5
CONECT      N14    3 C12  C15  C17
CONECT      C15    4 N14  C16  H12  H13
CONECT      C16    4 C15  C17  C18  H14
CONECT      C17    4 N14  C16  H15  H16
CONECT      C18    4 C16  C19  C20  O21
CONECT      C19    4 C18  H17  H18  H19
CONECT      C20    4 C18  H20  H21  H22
CONECT      O21    2 C18  H23
CONECT      N22    3 C8   C23  H24
CONECT      C23    3 N22  C24  N28
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  N26  H26
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  C29
CONECT      N28    2 C23  C27
CONECT      C29    3 C27  C30  C33
CONECT      C30    3 C29  N31  H27
CONECT      N31    2 C30  N32
CONECT      N32    3 N31  C33  S34
CONECT      C33    3 C29  N32  H28
CONECT      S34    4 N32  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34  C38  C39  H29
CONECT      C38    4 C37  C39  H30  H31
CONECT      C39    4 C37  C38  H32  H33
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 O21
CONECT      H24    1 N22
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C30
CONECT      H28    1 C33
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C39
CONECT      H33    1 C39
END   
HET    60E             72
HETNAM     60E 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfon
HETNAM   2 60E ylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyri
HETNAM   3 60E din-3-yl]azetidin-3-yl]propan-2-ol
FORMUL      60E    C26 H33 N9 O3 S1

RESIDUE   60F     31
CONECT      C1     3 C2   O1   SG
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C1'  H2
CONECT      O1     1 C1
CONECT      C1'    3 C3   C6'  C2'
CONECT      C6'    3 C1'  C5'  H3
CONECT      C5'    3 C6'  C4'  H4
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  H5
CONECT      C3'    3 C4'  C2'  H6
CONECT      C2'    3 C1'  C3'  H7
CONECT      N      3 CA   H8   H9
CONECT      CA     4 N    CB   C    H11
CONECT      CB     4 CA   SG   H12  H13
CONECT      SG     2 C1   CB
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6'
CONECT      H4     1 C5'
CONECT      H5     1 O4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      O2     2 C    H10
CONECT      H10    1 O2
END   
HET    60F             31
HETNAM     60F (2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-en
HETNAM   2 60F oyl]sulfanyl-propanoic acid
FORMUL      60F    C12 H13 N1 O4 S1

RESIDUE   60G     46
CONECT      C2     3 NAP  N3   N1
CONECT      C4     3 C5   N3   OAT
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   OAS
CONECT      CAA    4 OAR  H2   H3   H4
CONECT      OAR    2 CAA  CAV
CONECT      CAV    3 OAR  OAE  CBA
CONECT      OAE    1 CAV
CONECT      CBA    3 CAV  CAK  CAW
CONECT      CAK    3 CBA  CAI  H5
CONECT      CAI    3 CAK  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAW  H8
CONECT      CAW    3 CBA  CAJ  CAM
CONECT      CAM    4 CAW  SBB  H9   H10
CONECT      SBB    4 CAM  OAF  OAG  NAQ
CONECT      OAF    1 SBB
CONECT      OAG    1 SBB
CONECT      NAQ    3 SBB  CAU  H11
CONECT      CAU    3 NAQ  OAD  NAP
CONECT      OAD    1 CAU
CONECT      NAP    3 C2   CAU  H12
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      OAS    2 C6   CAB
CONECT      CAB    4 OAS  H13  H14  H15
CONECT      OAT    2 C4   CAC
CONECT      CAC    4 OAT  H16  H17  H18
CONECT      H1     1 C5
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAK
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 NAQ
CONECT      H12    1 NAP
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
END   
HET    60G             46
HETSYN     60G Bensulfuron methyl
HETNAM     60G methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamo
HETNAM   2 60G ylmethyl]benzoate
FORMUL      60G    C16 H18 N4 O7 S1

RESIDUE   60H     37
CONECT      N10    3 C38  C35  H1
CONECT      C38    4 N10  C39  C37  H66
CONECT      C39    4 C38  C46  C40  H67
CONECT      C46    3 C39  C51  C47
CONECT      C51    3 C46  C50  H77
CONECT      C50    3 C51  C49  H76
CONECT      C49    3 C50  C48  H75
CONECT      C48    3 C49  C47  H74
CONECT      C47    3 C46  C48  H73
CONECT      C40    3 C39  C45  C41
CONECT      C45    3 C40  C44  H72
CONECT      C44    3 C45  C43  H71
CONECT      C43    3 C44  C42  H70
CONECT      C42    3 C43  C41  H69
CONECT      C41    3 C40  C42  H68
CONECT      C37    4 C38  C36  H65  H64
CONECT      C36    4 C37  C35  H63  H62
CONECT      C35    4 N10  C36  H60  H61
CONECT      H1     1 N10
CONECT      H66    1 C38
CONECT      H67    1 C39
CONECT      H77    1 C51
CONECT      H76    1 C50
CONECT      H75    1 C49
CONECT      H74    1 C48
CONECT      H73    1 C47
CONECT      H72    1 C45
CONECT      H71    1 C44
CONECT      H70    1 C43
CONECT      H69    1 C42
CONECT      H68    1 C41
CONECT      H65    1 C37
CONECT      H64    1 C37
CONECT      H63    1 C36
CONECT      H62    1 C36
CONECT      H60    1 C35
CONECT      H61    1 C35
END   
HET    60H             37
HETNAM     60H (2~{S})-2-(diphenylmethyl)pyrrolidine
FORMUL      60H    C17 H19 N1

RESIDUE   60I     65
CONECT      N      3 C3   C4   N1
CONECT      C      4 C1   H2   H1   H3
CONECT      O      1 C6
CONECT      C1     3 C    C2   N1
CONECT      C10    4 C9   N2   H16  H17
CONECT      C11    4 C12  N3   H19  H18
CONECT      C12    3 C11  N4   N5
CONECT      C13    3 C14  C18  N4
CONECT      C14    3 C13  C15  H20
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C13  C17  N5
CONECT      C19    4 C20  N5   H24  H25
CONECT      C2     3 C1   C3   C6
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    4 C20  H28  H26  H27
CONECT      C22    4 C20  H29  H30  H31
CONECT      C23    4 C20  H33  H34  H32
CONECT      C3     3 N    C2   C5
CONECT      C4     4 N    H6   H4   H5
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 O    C2   N2
CONECT      C7     4 C8   N2   H11  H10
CONECT      C8     4 C7   N3   H13  H12
CONECT      C9     4 C10  N3   H14  H15
CONECT      N1     2 N    C1
CONECT      N2     3 C10  C6   C7
CONECT      N3     3 C11  C8   C9
CONECT      N4     2 C12  C13
CONECT      N5     3 C12  C18  C19
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H3     1 C
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H19    1 C11
CONECT      H18    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H28    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H32    1 C23
CONECT      H6     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H11    1 C7
CONECT      H10    1 C7
CONECT      H13    1 C8
CONECT      H12    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
END   
HET    60I             65
HETNAM     60I [4-[[3-(2,2-dimethylpropyl)-1~{H}-benzimidazol-2-yl]met
HETNAM   2 60I hyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methan
HETNAM   3 60I one
FORMUL      60I    C24 H34 N6 O1

RESIDUE   60K     37
CONECT      S      4 C1   N1   O1   O2
CONECT      C1     3 S    C2   C15
CONECT      N1     3 S    HN1 HN1A
CONECT      O1     1 S
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C4   HN2
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C5
CONECT      O3     1 C6
CONECT      C4     3 N2   C3   C14
CONECT      N4     3 C6   C7   HN4
CONECT      O4     1 C11
CONECT      C5     3 N3   C6   C13
CONECT      O5     2 C11  HO5
CONECT      C6     3 O3   N4   C5
CONECT      C7     3 N4   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 O4   O5   C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C5   C7   C12
CONECT      C14    3 C4   C15  H14
CONECT      C15    3 C1   C14  H15
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO5    1 O5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    60K             37
HETNAM     60K (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3
HETNAM   2 60K -dihydro-1H-indole-5-carboxylic acid
FORMUL      60K    C15 H12 N4 O5 S1

RESIDUE   60L     27
CONECT      S8     2 C7   C9
CONECT      C14    4 N13  H1   H2   H3
CONECT      N13    3 C14  C12  H4
CONECT      C12    4 N13  C2   H6   H7
CONECT      C2     3 C12  C3   C1
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H11
CONECT      C7     3 S8   C6   C11
CONECT      C11    3 C7   C10  H12
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 S8   C10  H14
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 N13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C1
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C9
END   
HET    60L             27
HETNAM     60L ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
FORMUL      60L    C12 H13 N1 S1

RESIDUE   60M     22
CONECT      C13    3 C14  C12  H1
CONECT      C14    3 C13  C04  H2
CONECT      O01    2 C02  H3
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C14  C02  N05
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C12
CONECT      C07    4 C06  P08  H4   H5
CONECT      P08    4 C07  O09  O10  O11
CONECT      O09    2 P08  H6
CONECT      O10    2 P08  H7
CONECT      O11    1 P08
CONECT      C12    3 C13  C06  H8
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 O01
CONECT      H4     1 C07
CONECT      H5     1 C07
xxCONECT      H6     1 O09
xxCONECT      H7     1 O10
CONECT      H8     1 C12
END   
HET    60M             22
HETNAM     60M 6-(phosphonomethyl)pyridine-2-carboxylic acid
FORMUL      60M    C7 H8 N1 O5 P1

RESIDUE   60N     23
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  N15
CONECT      C12    3 C11  O13  O14
CONECT      O01    2 C02  H2
CONECT      C02    4 O01  P03  C07  H3
CONECT      P03    4 C02  O04  O05  O06
CONECT      O04    1 P03
CONECT      O05    2 P03  H4
CONECT      O06    2 P03  H5
CONECT      C07    3 C02  C08  N15
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C08  H7
CONECT      O13    2 C12  H8
CONECT      O14    1 C12
CONECT      N15    2 C11  C07
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C02
xxCONECT      H4     1 O05
xxCONECT      H5     1 O06
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 O13
END   
HET    60N             23
HETNAM     60N 6-[(~{S})-oxidanyl(phosphono)methyl]pyridine-2-carboxyl
HETNAM   2 60N ic acid
FORMUL      60N    C7 H8 N1 O6 P1

RESIDUE   60O     66
CONECT      C1     4 O2   C28  H1   H2
CONECT      C3     3 O2   C4   C8
CONECT      O2     2 C1   C3
CONECT      C12    3 C13  C17  C9
CONECT      C13    3 C12  N11  N14
CONECT      C15    3 N14  N16  H3
CONECT      C17    3 C12  N16  N18
CONECT      C19    4 C20  C22  N11  H4
CONECT      C20    4 C19  C21  H5   H6
CONECT      C21    4 C20  C22  C23  H7
CONECT      C22    4 C19  C21  H8   H9
CONECT      C23    4 C21  N24  H10  H11
CONECT      C25    4 C26  N24  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  N24  H16  H17
CONECT      C28    4 C1   O29  C33  H18
CONECT      C30    4 O29  C31  H19  H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C4   C6   H22
CONECT      C6     3 C5   C7   H23
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H24
CONECT      C9     3 C12  C7   C10
CONECT      C10    3 C9   N11  H25
CONECT      N11    3 C13  C19  C10
CONECT      N14    2 C13  C15
CONECT      N16    2 C15  C17
CONECT      N18    3 C17  H26  H27
CONECT      N24    3 C23  C25  C27
CONECT      O29    2 C28  C30
CONECT      C31    4 C30  C32  H29  H30
CONECT      C32    4 C31  C33  H31  H32
CONECT      C33    4 C28  C32  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C8
CONECT      H25    1 C10
CONECT      H26    1 N18
CONECT      H27    1 N18
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C33
END   
HET    60O             66
HETNAM     60O 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-ox
HETNAM   2 60O an-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      60O    C26 H33 N5 O2

RESIDUE   60P     15
CONECT      S01    2 C02  C05
CONECT      C02    3 S01  C03  C07
CONECT      C03    3 C02  C04  C06
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 S01  C04 H051
CONECT      C06    4 C03 H061 H062 H063
CONECT      C07    3 C02  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H1
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H1     1 O09
END   
HET    60P             15
HETNAM     60P 3-methylthiophene-2-carboxylic acid
FORMUL      60P    C6 H6 O2 S1

RESIDUE   60Q     23
CONECT      C13    3 C12  C14 H131
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  N10
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  O08  O09
CONECT      O08    2 C07  H1
CONECT      O09    1 C07
CONECT      N10    3 C03  C11  C14
CONECT      C11    3 N10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  N10 H141
CONECT     H131    1 C13
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT      H1     1 O08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
END   
HET    60Q             23
HETNAM     60Q 2-pyrrol-1-ylbenzoic acid
FORMUL      60Q    C11 H9 N1 O2

RESIDUE   60R     44
CONECT      C10    3 C11  C9   H1
CONECT      C13    3 C14  C12  H2
CONECT      C14    3 C13  C9   O3
CONECT      C15    4 C16  O3   H3   H4
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  C8
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C22    3 C23  C6   H7
CONECT      C23    3 C22  C3   H8
CONECT      F      1 C12
CONECT      C12    3 C13  F    C11
CONECT      C11    3 C10  C12  H9
CONECT      C9     3 C10  C14  C8
CONECT      O3     2 C14  C15
CONECT      C21    3 C16  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C8     3 C17  C9   C7
CONECT      C7     3 C8   C6   H12
CONECT      C6     3 C22  C7   C5
CONECT      C5     3 C6   C4   H13
CONECT      C4     3 C5   N    C3
CONECT      N      3 C4   C1   H14
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C3     3 C23  C4   O2
CONECT      O2     2 C3   C2
CONECT      C2     4 C1   O2   H15  H16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C11
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C7
CONECT      H13    1 C5
CONECT      H14    1 N
CONECT      H15    1 C2
CONECT      H16    1 C2
END   
HET    60R             44
HETNAM     60R 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-y
HETNAM   2 60R lidene)methyl]-4~{H}-1,4-benzoxazin-3-one
FORMUL      60R    C23 H16 F1 N1 O3

RESIDUE   60S     48
CONECT      C1     4 C2   C11  N6   C13
CONECT      C2     4 C1   C5   C15  H1
CONECT      C4     3 N3   N6   N22
CONECT      C5     3 C2   N3   O25
CONECT      C7     3 N12  N8   N9
CONECT      C10    3 C14  N8   N20
CONECT      C11    3 C1   C18  S16
CONECT      N12    2 C7   C17
CONECT      C14    3 C10  C17  F26
CONECT      C15    4 C2   N9   H2   H3
CONECT      C18    3 C11  C24  H4
CONECT      C19    3 C24  S16  C23
CONECT      C24    3 C18  C19  H5
CONECT      N3     3 C4   C5   C27
CONECT      N6     3 C1   C4   H20
CONECT      N8     2 C7   C10
CONECT      N9     3 C7   C15  C13
CONECT      C13    4 C1   N9   H6   H7
CONECT      S16    2 C11  C19
CONECT      C17    3 N12  C14  C28
CONECT      N20    3 C10  C29  H8
CONECT      N21    1 C23
CONECT      N22    2 C4   H9
CONECT      C23    2 C19  N21
CONECT      O25    1 C5
CONECT      F26    1 C14
CONECT      C27    4 N3   H11  H12  H13
CONECT      C28    4 C17  H14  H15  H16
CONECT      C29    4 N20  H17  H18  H19
CONECT      H1     1 C2
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N20
CONECT      H9     1 N22
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 N6
END   
HET    60S             48
HETNAM     60S 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyr
HETNAM   2 60S imidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrol
HETNAM   3 60S o[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
FORMUL      60S    C18 H19 F1 N8 O1 S1

RESIDUE   60T     49
CONECT      C1     3 N    C18  C
CONECT      C2     3 N1   N2   N
CONECT      F2     1 C17
CONECT      C3     3 N1   C    O
CONECT      C4     4 O    H1   H2   H3
CONECT      C5     4 C6   N2   H4   H5
CONECT      C6     4 C5   N3   C10  C12
CONECT      C7     3 N3   N4   N5
CONECT      N1     2 C2   C3
CONECT      N2     3 C2   C5   C11
CONECT      N3     3 C6   C7   H20
CONECT      N4     2 C7   H6
CONECT      C8     4 N5   H8   H9   H10
CONECT      C10    4 C6   C9   C11  H11
CONECT      C17    3 F2   C16  C12
CONECT      C16    3 C17  C15  H12
CONECT      C15    3 C16  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  F1   C12
CONECT      F1     1 C13
CONECT      C12    3 C6   C17  C13
CONECT      C9     3 C10  O1   N5
CONECT      O1     1 C9
CONECT      N5     3 C7   C8   C9
CONECT      C11    4 N2   C10  H15  H16
CONECT      N      2 C1   C2
CONECT      C18    4 C1   H17  H18  H19
CONECT      C      3 C1   C3   F
CONECT      F      1 C
CONECT      O      2 C3   C4
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N4
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 N3
END   
HET    60T             49
HETNAM     60T (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-meth
HETNAM   2 60T oxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4
HETNAM   3 60T H-pyrrolo[3,4-d]pyrimidin-4-one
FORMUL      60T    C19 H19 F3 N6 O2

RESIDUE   60U     50
CONECT      C10    3 C18  C1   S16
CONECT      C11    3 C15  N8   O27
CONECT      C13    4 C1   N9   H1   H2
CONECT      C14    4 C2   N9   H3   H4
CONECT      C15    3 C11  C17  F25
CONECT      C17    3 C15  N12  C28
CONECT      C18    3 C10  C23  H5
CONECT      N3     3 C4   C5   C26
CONECT      C19    3 C22  S16  C23
CONECT      C22    2 C19  N20
CONECT      C7     3 N8   N9   N12
CONECT      C1     4 C10  C13  C2   N6
CONECT      C2     4 C14  C1   C5   H6
CONECT      C4     3 N3   N6   N21
CONECT      C5     3 N3   C2   O24
CONECT      N6     3 C1   C4   H21
CONECT      N8     2 C11  C7
CONECT      N9     3 C13  C14  C7
CONECT      N12    2 C17  C7
CONECT      S16    2 C10  C19
CONECT      N20    1 C22
CONECT      N21    2 C4   H7
CONECT      C23    3 C18  C19  H9
CONECT      O24    1 C5
CONECT      F25    1 C15
CONECT      C26    4 N3   H10  H11  H12
CONECT      O27    2 C11  C29
CONECT      C28    4 C17  H13  H14  H15
CONECT      C29    4 O27  C30  H16  H17
CONECT      C30    4 C29  H18  H19  H20
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C18
CONECT      H6     1 C2
CONECT      H7     1 N21
CONECT      H9     1 C23
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 N6
END   
HET    60U             50
HETNAM     60U 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-
HETNAM   2 60U 2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d
HETNAM   3 60U ]pyrimidin-7a-yl]thiophene-2-carbonitrile
FORMUL      60U    C19 H20 F1 N7 O2 S1

RESIDUE   60V     47
CONECT      N1     3 C6   C5   H19
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   S    C4
CONECT      C6     3 N1   N3   N2
CONECT      C8     3 C9   O    N3
CONECT      C9     4 C8   C10  C5   H2
CONECT      C10    4 C9   N4   H3   H4
CONECT      C11    4 N4   C5   H5   H6
CONECT      C12    3 N5   N6   N4
CONECT      C13    3 C15  C14  N5
CONECT      C16    3 C15  O1   N6
CONECT      C17    4 O1   H7   H8   H9
CONECT      F      1 C15
CONECT      C15    3 C13  C16  F
CONECT      C14    4 C13  H10  H11  H12
CONECT      N5     2 C12  C13
CONECT      O1     2 C16  C17
CONECT      N6     2 C12  C16
CONECT      N4     3 C10  C11  C12
CONECT      O      1 C8
CONECT      N3     3 C6   C8   C7
CONECT      C7     4 N3   H13  H14  H15
CONECT      N2     2 C6   H16
CONECT      C5     4 N1   C9   C11  C
CONECT      C      3 C5   C1   S
CONECT      C1     3 C2   C    H18
CONECT      S      2 C3   C
CONECT      C4     2 C3   N
CONECT      N      1 C4
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 N2
CONECT      H18    1 C1
CONECT      H19    1 N1
END   
HET    60V             47
HETNAM     60V 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin
HETNAM   2 60V -2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-
HETNAM   3 60V d]pyrimidin-7a-yl]thiophene-2-carbonitrile
FORMUL      60V    C18 H18 F1 N7 O2 S1

RESIDUE   60W     54
CONECT      C1     3 C2   C16  C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   S
CONECT      C4     4 C3   C8   C10  N
CONECT      C5     3 N2   N1   N
CONECT      C6     4 N2   H2   H3   H4
CONECT      C8     4 C4   C9   C7   H5
CONECT      C11    3 N3   N5   N4
CONECT      C12    3 C14  N4   O1
CONECT      C13    4 O1   H6   H7   H8
CONECT      C14    3 C12  C15  F
CONECT      C15    3 C14  N5   H9
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    2 N6   C18
CONECT      N6     1 C22
CONECT      C18    3 C17  C22  C19
CONECT      C19    3 C20  C18  H13
CONECT      C      3 C1   S    H14
CONECT      S      2 C3   C
CONECT      C10    4 C4   N3   H15  H16
CONECT      N3     3 C11  C10  C9
CONECT      C9     4 C8   N3   H17  H18
CONECT      C7     3 C8   O    N2
CONECT      O      1 C7
CONECT      N2     3 C5   C6   C7
CONECT      N1     2 C5   H19
CONECT      N      3 C4   C5   H20
CONECT      N5     2 C11  C15
CONECT      F      1 C14
CONECT      N4     2 C11  C12
CONECT      O1     2 C12  C13
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C19
CONECT      H14    1 C
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N1
CONECT      H20    1 N
END   
HET    60W             54
HETNAM     60W 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)
HETNAM   2 60W -2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyri
HETNAM   3 60W midin-7a-yl]thiophen-3-yl}benzonitrile
FORMUL      60W    C23 H20 F1 N7 O2 S1

RESIDUE   60X     49
CONECT      C18    4 C1   H1   H2   H3
CONECT      C17    3 C16  C12  F2
CONECT      C16    3 C17  C15  H4
CONECT      N2     3 C11  C2   C5
CONECT      C15    3 C16  C14  F1
CONECT      C11    4 N2   C10  H5   H6
CONECT      C12    3 C17  C13  C6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      O1     1 C9
CONECT      N1     2 C3   C2
CONECT      C10    4 C11  C9   C6   H9
CONECT      C7     3 N5   N4   N3
CONECT      C8     4 N5   H10  H11  H12
CONECT      C9     3 O1   C10  N5
CONECT      C6     4 C12  C10  C5   N3
CONECT      C4     4 O    H13  H14  H15
CONECT      C3     3 N1   C    O
CONECT      C2     3 N2   N1   N
CONECT      C1     3 C18  N    C
CONECT      C5     4 N2   C6   H16  H17
CONECT      F2     1 C17
CONECT      F1     1 C15
CONECT      N5     3 C7   C8   C9
CONECT      N4     2 C7   H18
CONECT      N3     3 C7   C6   H19
CONECT      N      2 C2   C1
CONECT      C      3 C3   C1   F
CONECT      F      1 C
CONECT      O      2 C4   C3
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C16
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C10
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 N4
CONECT      H19    1 N3
END   
HET    60X             49
HETNAM     60X (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-meth
HETNAM   2 60X oxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4
HETNAM   3 60X H-pyrrolo[3,4-d]pyrimidin-4-one
FORMUL      60X    C19 H19 F3 N6 O2

RESIDUE   60Y     50
CONECT      C20    3 C15  C19  H1
CONECT      C13    3 C12  C14  F
CONECT      C11    3 N3   N5   N4
CONECT      C17    3 C18  C16  C21
CONECT      C10    4 C4   N3   H2   H3
CONECT      C12    3 C13  N4   H4
CONECT      C18    3 C17  C19  H5
CONECT      C15    3 C20  C16  C1
CONECT      C14    3 C13  N5   H6
CONECT      C16    3 C17  C15  H7
CONECT      C19    3 C20  C18  H8
CONECT      N6     1 C21
CONECT      C21    2 C17  N6
CONECT      C1     3 C15  C    C2
CONECT      C      3 C1   S    H9
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C2   S    C4
CONECT      S      2 C    C3
CONECT      C4     4 C10  C3   C8   N
CONECT      N3     3 C11  C10  C9
CONECT      N5     2 C11  C14
CONECT      F      1 C13
CONECT      N4     2 C11  C12
CONECT      C9     4 N3   C8   H11  H12
CONECT      C8     4 C4   C9   C7   H13
CONECT      C7     3 C8   O    N2
CONECT      O      1 C7
CONECT      N2     3 C7   C6   C5
CONECT      C6     4 N2   H14  H15  H16
CONECT      C5     3 N2   N1   N
CONECT      N1     2 C5   H17
CONECT      N      3 C4   C5   H18
CONECT      H1     1 C20
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C18
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C
CONECT      H10    1 C2
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 N1
CONECT      H18    1 N
END   
HET    60Y             50
HETNAM     60Y 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3
HETNAM   2 60Y -methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-y
HETNAM   3 60Y l]thiophen-3-yl}benzonitrile
FORMUL      60Y    C22 H18 F1 N7 O1 S1

RESIDUE   60Z     95
CONECT      C5     4 C3   O6   O7   C12
CONECT      C8     4 C10  C15  O7   H1
CONECT      C10    4 C8   C11  H2   H3
CONECT      C15    4 C8   C17  C16  H4
CONECT      C17    4 C15  O18  C19  H5
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C22  C19  H9   H10
CONECT      C22    3 C21  C23  H11
CONECT      C24    4 C23  C25  H12  H13
CONECT      C26    3 C25  C27  H14
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N38
CONECT      C3     3 C5   C2   O4
CONECT      O4     1 C3
CONECT      O6     2 C5   H15
CONECT      O7     2 C5   C8
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C5   C11  C14  H18
CONECT      C14    4 C12  H19  H20  H21
CONECT      C16    4 C15  H22  H23  H24
CONECT      O18    2 C17  H25
CONECT      C19    4 C17  C20  C21  H26
CONECT      C23    3 C22  C24  H27
CONECT      C25    3 C24  C26  H28
CONECT      C27    4 C26  O29  C39  H29
CONECT      O29    2 C27  C30
CONECT      C30    3 O29  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  C34  N38  H30
CONECT      C34    4 C32  C35  H31  H32
CONECT      C35    4 C34  C36  H33  H34
CONECT      C36    4 C35  C37  H35  H36
CONECT      C37    4 C36  N38  H37  H38
CONECT      N38    3 C2   C32  C37
CONECT      C39    4 C27  C41  C48  H39
CONECT      C41    4 C39  C42  H40  H41
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H42
CONECT      C44    3 C43  C45  H43
CONECT      C45    3 C44  C46  H44
CONECT      C46    3 C45  C47  H45
CONECT      C47    3 C42  C46  H46
CONECT      C48    4 C39  C49  H47  H48
CONECT      C49    4 C48  H49  H50  H51
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 O6
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 O18
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C43
CONECT      H43    1 C44
CONECT      H44    1 C45
CONECT      H45    1 C46
CONECT      H46    1 C47
CONECT      H47    1 C48
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C49
CONECT      H51    1 C49
END   
HET    60Z             95
HETNAM     60Z (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy
HETNAM   2 60Z -10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,
HETNAM   3 60Z 11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,
HETNAM   4 60Z 17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(
HETNAM   5 60Z 21H)-trione
FORMUL      60Z    C36 H51 N1 O7

RESIDUE   610     51
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   O4   N7   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      N7     3 C3   C11  C28
CONECT      O8     2 C1   HO8
CONECT      O9     2 C2   HO9
CONECT      C10    3 C6   C13  H10
CONECT      C11    3 N7   N12  H11
CONECT      N12    2 C11  C29
CONECT      C13    4 C10  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O25
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  O23
CONECT      C18    3 C17  C19  O24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N22
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C20  O26  O27
CONECT      O23    2 C17 HO23
CONECT      O24    2 C18 HO24
CONECT      O25    1 C15
CONECT      O26    1 N22
CONECT      O27    1 N22
CONECT      C28    3 N7   C29  N33
CONECT      C29    3 N12  C28  C30
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  N33  H32
CONECT      N33    2 C28  C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT      H30    1 C30
CONECT      H32    1 C32
END   
HET    610             51
HETNAM     610 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxol
HETNAM   2 610 an-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
FORMUL      610    C19 H18 N6 O8

RESIDUE   611     50
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   O4   S7   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      S7     2 C3   C11
CONECT      O8     2 C1   HO8
CONECT      O9     2 C2   HO9
CONECT      C10    3 C6   C12  H10
CONECT      C11    3 S7   C27  C31
CONECT      C12    4 C10  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  O24
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  O23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C19  O25  O26
CONECT      O22    2 C16 HO22
CONECT      O23    2 C17 HO23
CONECT      O24    1 C14
CONECT      O25    1 N21
CONECT      O26    1 N21
CONECT      C27    3 C11  C28  H27
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C11  C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    611             50
HETNAM     611 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsul
HETNAM   2 611 fanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-be
HETNAM   3 611 nzamide
FORMUL      611    C19 H19 N3 O8 S1

RESIDUE   612     48
CONECT      C1     4 C2   C6   S    H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      S      2 C1   C7
CONECT      C7     3 S    C12  N8
CONECT      C12    3 C7   CF   C11
CONECT      CF     4 C12  CH   CI   HF
CONECT      CH     4 CF   HH   HHA  HHB
CONECT      CI     4 CF   HI   HIA  HIB
CONECT      C11    3 C12  O11  N10
CONECT      O11    1 C11
CONECT      N8     3 C7   C9   CA
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C11  C9  HN10
CONECT      CA     4 N8   OB   HA   HAA
CONECT      OB     2 CA   CC
CONECT      CC     4 OB   CD   HC   HCA
CONECT      CD     4 CC   HD   HDA  HDB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HF     1 CF
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HHB    1 CH
CONECT      HI     1 CI
CONECT      HIA    1 CI
CONECT      HIB    1 CI
CONECT     HN10    1 N10
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HDB    1 CD
END   
HET    612             48
HETSYN     612 TNK-6123
HETNAM     612 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethy
HETNAM   2 612 l)pyrimidine-2,4(1H,3H)-dione
FORMUL      612    C16 H26 N2 O3 S1

RESIDUE   613     31
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C6   C7   C10
CONECT      CL1    1 C3
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C9   C11
CONECT      C3     3 CL1  C2   C4
CONECT      N3     2 C11  HN3
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C11  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   N1   C5
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 N2   C7   H8   H8A
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    4 N1   C9   H10 H10A
CONECT      C11    3 N2   N3   N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    613             31
HETNAM     613 4-(4-chlorophenyl)piperazine-1-carboximidamide
FORMUL      613    C11 H15 Cl1 N4

RESIDUE   614     63
CONECT      N1     2 N2   C3
CONECT      N2     3 N1   C4   C16
CONECT      C3     3 N1   C6   N8
CONECT      C4     3 N2   C5   O18
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C3   C5   C15
CONECT      C7     3 N8   N9   C10
CONECT      N8     3 C3   C7   HN8
CONECT      N9     3 C7   N11  HN9
CONECT      C10    3 C7   C12  H10
CONECT      N11    2 N9   C12
CONECT      C12    3 C10  N11  C32
CONECT      N13    3 C20  C22  C23
CONECT      N14    3 C24  C25  C29
CONECT      C15    3 C6   C26  H15
CONECT      C16    4 N2   C27  C28  H16
CONECT      C17    3 C5   C19  H17
CONECT      O18    1 C4
CONECT      C19    3 C17  C20  C26
CONECT      C20    4 N13  C19  H20 H20A
CONECT      O21    2 C30  C31
CONECT      C22    4 N13  C25  H22 H22A
CONECT      C23    4 N13  C24  H23 H23A
CONECT      C24    4 N14  C23  H24 H24A
CONECT      C25    4 N14  C22  H25 H25A
CONECT      C26    3 C15  C19  H26
CONECT      C27    4 C16  C30  H27 H27A
CONECT      C28    4 C16  C31  H28 H28A
CONECT      C29    4 N14  H29 H29A H29B
CONECT      C30    4 O21  C27  H30 H30A
CONECT      C31    4 O21  C28  H31 H31A
CONECT      C32    4 C12  H32 H32A H32B
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      HN9    1 N9
END   
HET    614             63
HETNAM     614 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyra
HETNAM   2 614 zol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-
HETNAM   3 614 1(2H)-one
FORMUL      614    C23 H31 N7 O2

RESIDUE   615     60
CONECT      C7     3 C8   O3   C6
CONECT      C27    3 C28  C26  H27
CONECT      C17    3 C16  C18  H17
CONECT      C1     3 O1   C22  N3
CONECT      C8     3 C7   C9   H8
CONECT      N2     3 C3   O4   HN2
CONECT      O2     1 C3
CONECT      O1     1 C1
CONECT      C3     3 N2   O2   C21
CONECT      C28    3 C27  C20  H28
CONECT      C26    3 C27  C25  H26
CONECT      N1     2 C12  C14
CONECT      C2     4 C4   C22  H2   H2A
CONECT      O3     2 C7   C10
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C4   H9
CONECT      C10    4 O3   C11  H10 H10A
CONECT      C11    3 C10  C13  C15
CONECT      C12    3 N1   C13  C20
CONECT      C13    3 C11  C12  H13
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C17  C15  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C28  C12  C24
CONECT      C21    4 C3   C22  C23  H21
CONECT      C22    4 C1   C2   C21  C23
CONECT      C23    4 C21  C22  H23 H23A
CONECT      O4     2 N2   HO4
CONECT      N3     3 C1   HN3 HN3A
CONECT      C24    3 C20  C25  H24
CONECT      C25    3 C26  C24  H25
CONECT      H27    1 C27
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    615             60
HETNAM     615 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)metho
HETNAM   2 615 xy]benzyl}cyclopropane-1,2-dicarboxamide
FORMUL      615    C28 H25 N3 O4

RESIDUE   616     60
CONECT      O5     1 C30
CONECT      C30    3 O5   C7  H30C
CONECT      C7     4 C30  C27  C8   HC7
CONECT      C27    4 C7   C17  C1  H27C
CONECT      C17    4 C27 H171 H172 H173
CONECT      C1     4 C27 HC11 HC12 HC13
CONECT      C8     4 C7   C29  N1   HC8
CONECT      C29    4 C8   N2   C28 H29C
CONECT      N2     3 C29  S1   HN2
CONECT      S1     4 N2   O2   O1   C3
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C3     4 S1  HC31 HC32 HC33
CONECT      C28    4 C29  C26 H281 H282
CONECT      C26    4 C28  N1  H261 H262
CONECT      N1     3 C8   C26  C2
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     4 C5   N49 HC61 HC62
CONECT      N49    3 C6   C50  C48
CONECT      C50    4 N49  C45 H501 H502
CONECT      C45    4 C50  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 N49  C47 H481 H482
CONECT     H30C    1 C30
CONECT      HC7    1 C7
CONECT     H27C    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC8    1 C8
CONECT     H29C    1 C29
CONECT      HN2    1 N2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    616             60
HETNAM     616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT
HETNAM   2 616 -2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
FORMUL      616    C19 H33 N3 O4 S1

RESIDUE   617     33
CONECT      C7     3 O2   O1   C5
CONECT      C1     3 C2   C6   H1
CONECT      C8     3 N1   O3   C9
CONECT      O2     2 C7   HO2
CONECT      O1     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      N1     3 C8   C4   HN1
CONECT      C2     3 C1   C3   H2
CONECT      O3     1 C8
CONECT      C4     3 C3   N1   C5
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    3 O4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      CL1    1 C13
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    617             33
HETSYN     617 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID
HETNAM     617 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
FORMUL      617    C15 H12 Cl1 N1 O4

RESIDUE   618     67
CONECT      O6     1 C5
CONECT      C5     3 O6   C3   N7
CONECT      C3     4 C5   N2   C4   H3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2  H11A  H12 H13A
CONECT      C4     4 C3   H41  H42  H43
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   C9   C14  H8
CONECT      C9     3 C8   O15  N10
CONECT      O15    1 C9
CONECT      C14    3 C8   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10  S16  H11
CONECT      N10    3 C9   C11  C18
CONECT      S16    2 C11  C17
CONECT      C17    4 S16  C19  C20  C18
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      C18    4 N10  C17  C21  H18
CONECT      C21    3 C18  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    3 N23  C25  N28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C29  N27
CONECT      C29    4 C26 H291 H292 H293
CONECT      N27    2 C26  N28
CONECT      N28    3 C24  N27  C30
CONECT      C30    3 N28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    618             67
HETNAM     618 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N
HETNAM   2 618 -(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A
HETNAM   3 618 -HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
FORMUL      618    C25 H32 N6 O3 S1

RESIDUE   619     67
CONECT      F30    1 C29
CONECT      C29    3 F30  C26  C28
CONECT      C26    3 C29  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  C22
CONECT      C22    3 C24  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C33  H23
CONECT      C33    3 C23  O34  C31
CONECT      O34    2 C33 HO34
CONECT      C31    3 C33  O32  C20
CONECT      O32    2 C31 HO32
CONECT      C20    3 C21  C31  C18
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C16 HN17
CONECT      C16    4 N17  C15  H16 H16A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C6   H14
CONECT      C6     4 C14  C4   O13  H6
CONECT      C4     4 C6   O5   C2   H4
CONECT      O5     2 C4   HO5
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      O13    2 C6   C1
CONECT      C1     4 C2   O13  N10  H1
CONECT      N10    3 C1   C9   C11
CONECT      C9     3 N10  N8   H9
CONECT      C11    3 N10  N40  C12
CONECT      N40    2 C11  C39
CONECT      C39    3 N40  N38  H39
CONECT      N38    2 C39  C35
CONECT      C35    3 N38  C12  N7
CONECT      C12    3 C11  C35  N8
CONECT      N8     2 C9   C12
CONECT      N7     3 C35  C36  HN7
CONECT      C36    4 N7   C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO32    1 O32
CONECT     HN17    1 N17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H39    1 C39
CONECT      HN7    1 N7
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    619             67
HETNAM     619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-
HETNAM   2 619 dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2
HETNAM   3 619 ,3-dihydroxy-benzamide
FORMUL      619    C27 H27 F1 N6 O6

RESIDUE   61C     37
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  N1
CONECT      N1     3 C1   C12  C13
CONECT      C13    4 N1   C14  H9   H10
CONECT      C14    4 C13  N2   H11  H12
CONECT      N2     3 C14  PT1  H13
CONECT      PT1    4 N2   N4   N3   CL1
CONECT      N4     3 PT1  H14  H15
CONECT      N3     3 PT1  H16  H17
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N2
CONECT      H14    1 N4
CONECT      H15    1 N4
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      CL1    1 PT1
END   
HET    61C             37
HETNAM     61C platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethy
HETNAM   2 61C l]azanide (1:1:2:1)
FORMUL      61C    C14 H17 Cl1 N4 Pt1

RESIDUE   61D      3
CONECT      I      1 O
CONECT      O      2 I    H1
CONECT      H1     1 O
END   
HET    61D              3
HETNAM     61D hypoiodous acid
FORMUL      61D    H1 I1 O1

RESIDUE   61E     58
CONECT      C26    4 N3   H26 H26A H26B
CONECT      N3     3 C26  C25  C24
CONECT      C25    4 N3   H25 H25A H25B
CONECT      C24    4 N3   C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  O4   H22 H22A
CONECT      O4     2 C22  C20
CONECT      C20    3 O4   C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C19    3 C20  O3   C17
CONECT      O3     2 C19  HO3
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C17  C16  C13
CONECT      C16    3 C18  C15  N2
CONECT      N2     3 C16  C21  C14
CONECT      C21    4 N2   H21 H21A H21B
CONECT      C14    3 N2   C1   C13
CONECT      C1     3 C14  C2   H1
CONECT      C13    3 C15  C14  C4
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   CL1
CONECT      CL1    1 C8
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT      HO3    1 O3
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    61E             58
HETNAM     61E 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydro
HETNAM   2 61E xy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
FORMUL      61E    C26 H24 Cl1 N3 O4

RESIDUE   61F     98
CONECT      C10    3 C09  C11  C29
CONECT      N12    3 C13  C11  N18
CONECT      C13    4 N12  C14  H1   H2
CONECT      C22    4 S21  H3   H4   H5
CONECT      C26    3 C28  C25 CL27
CONECT      C28    3 C26  C29  H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    4 C01  C03  C04  S59
CONECT      C03    4 C02  H10  H11  H12
CONECT      C04    2 C02  C05
CONECT      C05    2 C04  C06
CONECT      C06    3 C05  C07  N31
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C07  C09  H14
CONECT      C09    3 C10  C08  C30
CONECT      C11    3 C10  N12  C25
CONECT      C14    4 C13  F15  F16  F17
CONECT      C19    3 C25  N18  N20
CONECT      C25    3 C26  C11  C19
CONECT      C29    3 C10  C28  H15
CONECT      C30    3 C09  C32  N31
CONECT      C32    4 C30  C33  N42  H16
CONECT      C33    4 C32  C34  H17  H18
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  H19
CONECT      C36    3 C35  C38  F37
CONECT      C38    3 C36  C39  H20
CONECT      C39    3 C38  C41  F40
CONECT      C41    3 C34  C39  H21
CONECT      C43    3 C45  N42  O44
CONECT      C45    4 C43  N46  H22  H23
CONECT      C48    3 C49  C55  N47
CONECT      C49    3 C48  C50  C54
CONECT      C50    3 C49  C51  N46
CONECT      C51    4 C50  C52  H24  H25
CONECT      C52    4 C51  C53  H26  H27
CONECT      C53    4 C52  C54  H28  H29
CONECT      C54    4 C49  C53  H30  H31
CONECT      C55    4 C48  F56  F57  F58
CONECT      C60    4 S59  H32  H33  H34
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      F37    1 C36
CONECT      F40    1 C39
CONECT      F56    1 C55
CONECT      F57    1 C55
CONECT      F58    1 C55
CONECT      N18    2 N12  C19
CONECT      N20    3 C19  S21  H35
CONECT      N31    2 C06  C30
CONECT      N42    3 C32  C43  H36
CONECT      N46    3 C45  C50  N47
CONECT      N47    2 C48  N46
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      O44    1 C43
CONECT      O61    1 S59
CONECT      O62    1 S59
CONECT      S21    4 C22  N20  O23  O24
CONECT      S59    4 C02  C60  O61  O62
CONECT     CL27    1 C26
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C29
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C35
CONECT      H20    1 C38
CONECT      H21    1 C41
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C51
CONECT      H25    1 C51
CONECT      H26    1 C52
CONECT      H27    1 C52
CONECT      H28    1 C53
CONECT      H29    1 C53
CONECT      H30    1 C54
CONECT      H31    1 C54
CONECT      H32    1 C60
CONECT      H33    1 C60
CONECT      H34    1 C60
CONECT      H35    1 N20
CONECT      H36    1 N42
END   
HET    61F             98
HETNAM     61F N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,
HETNAM   2 61F 2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfo
HETNAM   3 61F nyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluor
HETNAM   4 61F ophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydr
HETNAM   5 61F o-1H-indazol-1-yl]acetamide
FORMUL      61F    C39 H36 Cl F8 N7 O5 S2

RESIDUE   61G     13
CONECT      CAC    4 CAE  H1   H2   H3
CONECT      CAE    3 CAC  CAB  CAD
CONECT      CAB    3 CAE  H5   H6
CONECT      CAD    3 CAE  CAA  H8
CONECT      CAA    3 CAD  H10  H11
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H8     1 CAD
CONECT      H10    1 CAA
CONECT      H11    1 CAA
END   
HET    61G             13
HETNAM     61G 2-methylbuta-1,3-diene
FORMUL      61G    C5 H8

RESIDUE   61H     44
CONECT      P      4 O1P  O2P  O5'  H1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H6
CONECT      C1     3 C1'  C2   C14
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C3   C11  C13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C1   C13  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      C2'    4 C1'  C3'  H17  H18
CONECT      O3'    2 C3'  H19
CONECT      H1     1 P
xxCONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C1'
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C3'
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 O3'
END   
HET    61H             44
HETNAM     61H (1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda
HETNAM   2 61H ~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
FORMUL      61H    C19 H19 O5 P1

RESIDUE   61J     33
CONECT      C2     4 C3   O6   C1   H1
CONECT      C3     4 C2   C4   O02  H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C1     4 C2   H6A  H7A  H8
CONECT      O02    2 C3   H9
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      C7     4 C6   C8   H7   H13
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   P01
CONECT      P01    4 O8   O06  O07  H16
CONECT      O06    1 P01
CONECT      O07    2 P01  H17
CONECT      H1     1 C2
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C1
CONECT      H7A    1 C1
CONECT      H8     1 C1
CONECT      H9     1 O02
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H13    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT      H17    1 O07
CONECT      H16    1 P01
END   
HET    61J             33
HETNAM     61J (6S)-2,6-anhydro-1-deoxy-6-(2-{[(S)-hydroxy(oxido)-lamb
HETNAM   2 61J da~5~-phosphanyl]oxy}ethyl)-D-galactitol
FORMUL      61J    C8 H17 O7 P1

RESIDUE   61K     51
CONECT      N1     3 CAL  CAM  HN1
CONECT      S1     4 N6   OAD  OAE  CBA
CONECT      N2     2 CAL  CAZ
CONECT      N3     3 CAO  CAW  HN3
CONECT      N4     3 CBB  CBD  HN4
CONECT      N5     2 N8   CBC
CONECT      N6     3 S1   HN6 HN6A
CONECT      N8     3 N5   CAX  HN8
CONECT      OAB    1 CAW
CONECT      OAC    1 CBB
CONECT      OAD    1 S1
CONECT      OAE    1 S1
CONECT      CAF    3 CAH  CAX  HAF
CONECT      CAG    3 CAI  CAX  HAG
CONECT      CAH    3 CAF  CBA  HAH
CONECT      CAI    3 CAG  CBA  HAI
CONECT      CAJ    3 CAK  CAY  HAJ
CONECT      CAK    3 CAJ  CBD  HAK
CONECT      CAL    3 N1   N2   HAL
CONECT      CAM    3 N1   CAZ  HAM
CONECT      CAN    3 CAY  CBE  HAN
CONECT      CAO    4 N3   CAP  HAO HAOA
CONECT      CAP    4 CAO  CAZ  HAP HAPA
CONECT      CAW    3 N3   OAB  CAY
CONECT      CAX    3 N8   CAF  CAG
CONECT      CAY    3 CAJ  CAN  CAW
CONECT      CAZ    3 N2   CAM  CAP
CONECT      CBA    3 S1   CAH  CAI
CONECT      CBB    3 N4   OAC  CBC
CONECT      CBC    3 N5   CBB  CBE
CONECT      CBD    3 N4   CAK  CBE
CONECT      CBE    3 CAN  CBC  CBD
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN8    1 N8
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HN1    1 N1
END   
HET    61K             51
HETNAM     61K (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfam
HETNAM   2 61K oylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carb
HETNAM   3 61K oxamide
FORMUL      61K    C20 H19 N7 O4 S1

RESIDUE   61L     37
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C20
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C01  C05  S07
CONECT      S07    2 C06  C18
CONECT      N08    3 C05  C09  H4
CONECT      C09    3 N08  C10  C11
CONECT      C10    3 C09  C14  C15
CONECT      C11    3 C09  C12  H5
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C10  C13  H7
CONECT      C15    3 C10  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H8
CONECT      C18    4 S07  H9   H10  H11
CONECT      C19    4 C12  H12  H13  H14
CONECT      C20    4 C04  H15  H16  H17
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 N08
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
END   
HET    61L             37
HETNAM     61L 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}be
HETNAM   2 61L nzoic acid
FORMUL      61L    C16 H17 N1 O2 S1

RESIDUE   61M     22
CONECT      C10    4 C08  C11 H101 H102
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      N07    3 C03 H071 H072
CONECT      C08    3 C10  C02  O09
CONECT      O09    1 C08
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H1
CONECT      O13    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 N07
CONECT     H072    1 N07
CONECT      H1     1 O12
END   
HET    61M             22
HETSYN     61M 2-aminobenzoylacetate
HETNAM     61M 3-(2-aminophenyl)-3-oxopropanoic acid
FORMUL      61M    C9 H9 N1 O3

RESIDUE   61N     22
CONECT      O20    2 C11  H1
CONECT      C11    3 O20  O21  C6
CONECT      O21    1 C11
CONECT      C6     3 C11  C10  C9
CONECT      C10    3 C6   C5   C1
CONECT      C5     3 C10  C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C10  C2   C8
CONECT      C8     3 C1   C7   H6
CONECT      C7     3 C8   C9   H7
CONECT      C9     3 C6   C7   H8
CONECT      H1     1 O20
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C9
END   
HET    61N             22
HETSYN     61N 6-HYDROXY-1-NAPHTHOIC ACID
HETNAM     61N 6-hydroxynaphthalene-1-carboxylic acid
FORMUL      61N    C11 H8 O3

RESIDUE   61O     24
CONECT      C10    3 C15  C03  C11
CONECT      C13    3 C12  N14 H131
CONECT      C15    3 C10  N14 H151
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C10  C02  C04
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H1
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      N14    2 C13  C15
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT      H1     1 O09
CONECT     H111    1 C11
CONECT     H121    1 C12
END   
HET    61O             24
HETNAM     61O 2-(pyridin-3-yl)benzoic acid
FORMUL      61O    C12 H9 N1 O2

RESIDUE   61P     70
CONECT      C11    3 C12  H1   N1
CONECT      C12    3 C11  C13  C29
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      N4     2 N5   C17
CONECT      O1     1 C18
CONECT      C18    3 O1   C19  N5
CONECT      C19    4 C18  C20  N6   H8
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    3 C20  C28  C22
CONECT      C28    3 C21  C27  C23
CONECT      C27    3 C28  C26  H11
CONECT      C26    3 C27  C25  H12
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 C25  C23  H14
CONECT      C23    3 C28  C24  N7
CONECT      N7     3 C23  C22  H15
CONECT      C22    3 C21  N7   H16
CONECT      N6     3 C19  H17  H18
CONECT      N5     3 N4   C18  H20
CONECT      C17    3 N4   C16  H21
CONECT      C16    3 C15  C17  C29
CONECT      C29    3 C12  C16  H23
CONECT      H1     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C27
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 N7
CONECT      H16    1 C22
CONECT      H17    1 N6
CONECT      H18    1 N6
CONECT      H20    1 N5
CONECT      H21    1 C17
CONECT      H23    1 C29
CONECT      N1     2 C11  N2
CONECT      N2     3 N1   C3   H2
CONECT      C3     3 N2   C4   O2
CONECT      C4     4 C3   N3   C7   H3
CONECT      O2     1 C3
CONECT      N3     3 C4   H7   H19
CONECT      C7     4 C4   C8   H22  H24
CONECT      C8     3 C7   N8   C2
CONECT      N8     3 C8   C9   H25
CONECT      C2     3 C8   C6   H26
CONECT      C6     3 C2   C9   C10
CONECT      C9     3 N8   C6   C5
CONECT      C5     3 C9   C1   H27
CONECT      C10    3 C6   C30  H28
CONECT      C30    3 C10  C1   H29
CONECT      C1     3 C5   C30  H30
CONECT      H2     1 N2
CONECT      H3     1 C4
CONECT      H7     1 N3
CONECT      H19    1 N3
CONECT      H22    1 C7
CONECT      H24    1 C7
CONECT      H25    1 N8
CONECT      H26    1 C2
CONECT      H27    1 C5
CONECT      H28    1 C10
CONECT      H29    1 C30
CONECT      H30    1 C1
END   
HET    61P             70
HETNAM     61P 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)pr
HETNAM   2 61P opanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol
HETNAM   3 61P -2-yl)propanehydrazide (non-preferred name)
FORMUL      61P    C30 H30 N8 O2

RESIDUE   61Q    127
CONECT      NAB    3 CAF  H1   H2
CONECT      CAF    4 NAB  CAD  H4   H5
CONECT      CAD    4 CAF  CAA  H6   H7
CONECT      CAA    4 CAD  OAW  H8   H9
CONECT      OAW    2 CAA  CCR
CONECT      CCR    3 OAW  CCQ  CCS
CONECT      CCQ    3 CCR  CCP  H10
CONECT      CCP    3 CCQ  COW  NBH
CONECT      COW    3 CCP  OAX  OBI
CONECT      OAX    2 COW  H11
CONECT      OBI    1 COW
CONECT      NBH    2 CCP  CCO
CONECT      CCO    3 NBH  CCS  CCN
CONECT      CCS    3 CCR  CCO  CCT
CONECT      CCT    3 CCS  CCU  H12
CONECT      CCU    3 CCT  CCV  H13
CONECT      CCV    3 CCU  CCN  H14
CONECT      CCN    3 CCO  CCV  NBG
CONECT      NBG    3 CCN  CCM  H15
CONECT      CCM    3 NBG  OAV  CCF
CONECT      OAV    1 CCM
CONECT      CCF    3 CCM  CCG  NBF
CONECT      CCG    3 CCF  CCH  H16
CONECT      CCH    3 CCG  OAU  CCI
CONECT      OAU    2 CCH  CAH
CONECT      CAH    4 OAU  CAK  H17  H18
CONECT      CAK    4 CAH  CAL  H19  H20
CONECT      CAL    4 CAK  NAE  H21  H22
CONECT      NAE    3 CAL  H23  H24
CONECT      NBF    2 CCF  CCE
CONECT      CCE    3 NBF  CCI  CCD
CONECT      CCI    3 CCH  CCE  CCJ
CONECT      CCJ    3 CCI  CCK  H26
CONECT      CCK    3 CCJ  CCL  H27
CONECT      CCL    3 CCK  CCD  H28
CONECT      CCD    3 CCE  CCL  NBE
CONECT      NBE    3 CCD  CCC  H29
CONECT      CCC    3 NBE  OAR  CBV
CONECT      OAR    1 CCC
CONECT      CBV    3 CCC  CBW  NBD
CONECT      CBW    3 CBV  CBX  H30
CONECT      CBX    3 CBW  OAN  CBY
CONECT      OAN    2 CBX  CAM
CONECT      CAM    4 OAN  CAO  H31  H32
CONECT      CAO    4 CAM  CAP  H33  H34
CONECT      CAP    4 CAO  NAG  H35  H36
CONECT      NAG    3 CAP  H37  H38
CONECT      NBD    2 CBV  CBU
CONECT      CBU    3 NBD  CBY  CBT
CONECT      CBY    3 CBX  CBU  CBZ
CONECT      CBZ    3 CBY  CCA  H40
CONECT      CCA    3 CBZ  CCB  H41
CONECT      CCB    3 CCA  CBT  H42
CONECT      CBT    3 CBU  CCB  NBC
CONECT      NBC    3 CBT  CBS  H43
CONECT      CBS    3 NBC  OAJ  CBQ
CONECT      OAJ    1 CBS
CONECT      CBQ    3 CBS  CBR  NBB
CONECT      CBR    3 CBQ  CBJ  H44
CONECT      NBB    2 CBQ  CBP
CONECT      CBP    3 NBB  CBO  CBK
CONECT      CBO    3 CBP  NBA  CBN
CONECT      NBA    3 CBO  OAY  OAZ
CONECT      OAY    1 NBA
CONECT      OAZ    1 NBA
CONECT      CBN    3 CBO  CBM  H45
CONECT      CBM    3 CBN  CBL  H46
CONECT      CBL    3 CBM  CBK  H47
CONECT      CBK    3 CBP  CBL  CBJ
CONECT      CBJ    3 CBR  CBK  OAC
CONECT      OAC    2 CBJ  CAQ
CONECT      CAQ    4 OAC  CAS  H48  H49
CONECT      CAS    4 CAQ  CAT  H50  H51
CONECT      CAT    4 CAS  NAI  H52  H53
CONECT      NAI    3 CAT  H54  H55
CONECT      H1     1 NAB
CONECT      H2     1 NAB
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CCQ
CONECT      H11    1 OAX
CONECT      H12    1 CCT
CONECT      H13    1 CCU
CONECT      H14    1 CCV
CONECT      H15    1 NBG
CONECT      H16    1 CCG
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAK
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 NAE
CONECT      H24    1 NAE
CONECT      H26    1 CCJ
CONECT      H27    1 CCK
CONECT      H28    1 CCL
CONECT      H29    1 NBE
CONECT      H30    1 CBW
CONECT      H31    1 CAM
CONECT      H32    1 CAM
CONECT      H33    1 CAO
CONECT      H34    1 CAO
CONECT      H35    1 CAP
CONECT      H36    1 CAP
CONECT      H37    1 NAG
CONECT      H38    1 NAG
CONECT      H40    1 CBZ
CONECT      H41    1 CCA
CONECT      H42    1 CCB
CONECT      H43    1 NBC
CONECT      H44    1 CBR
CONECT      H45    1 CBN
CONECT      H46    1 CBM
CONECT      H47    1 CBL
CONECT      H48    1 CAQ
CONECT      H49    1 CAQ
CONECT      H50    1 CAS
CONECT      H51    1 CAS
CONECT      H52    1 CAT
CONECT      H53    1 CAT
CONECT      H54    1 NAI
CONECT      H55    1 NAI
END   
HET    61Q            127
HETNAM     61Q 4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-am
HETNAM   2 61Q inopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-y
HETNAM   3 61Q l]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-
HETNAM   4 61Q 2-yl]carbonyl}amino)quinoline-2-carboxylic acid
FORMUL      61Q    C52 H52 N12 O11

RESIDUE   61S     69
CONECT      C1     4 C48  C32  H1   H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C8     3 C7   C3   H6
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C6   C4   H8
CONECT      C3     3 C8   C71  C4
CONECT      O3     1 C2
CONECT      C2     3 O3   O4   C62
CONECT      O4     2 C2   C9
CONECT      C9     4 C10  O4   C12  C11
CONECT      C12    4 C9   H9   H10  H11
CONECT      C11    4 C9   H12  H13  H14
CONECT      C62    4 C2   C63  N61  H15
CONECT      C63    4 C62  C71  H16  H17
CONECT      C71    4 C3   C63  H18  H19
CONECT      C6     3 C7   C5   H20
CONECT      C4     3 C5   C3   H21
CONECT      N61    3 C62  C59  H22
CONECT      C59    3 N61  O60  C51
CONECT      O60    1 C59
CONECT      C51    3 C59  C50  C52
CONECT      C50    3 C51  C49  H23
CONECT      C52    3 C51  C53  H24
CONECT      C53    3 C52  C54  H25
CONECT      C54    3 C53  N55  C49
CONECT      N55    3 C54  H26  H27
CONECT      C49    3 C50  C54  C48
CONECT      C48    4 C1   C49  H28  H29
CONECT      C32    3 C1   C37  C33
CONECT      C37    3 C32  C36  H30
CONECT      C36    3 C37  C35  H31
CONECT      C35    3 C36  O38  C34
CONECT      O38    2 C35  H32
CONECT      C34    3 C35  C33  H33
CONECT      C33    3 C32  C34  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C5
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C62
CONECT      H16    1 C63
CONECT      H17    1 C63
CONECT      H18    1 C71
CONECT      H19    1 C71
CONECT      H20    1 C6
CONECT      H21    1 C4
CONECT      H22    1 N61
CONECT      H23    1 C50
CONECT      H24    1 C52
CONECT      H25    1 C53
CONECT      H26    1 N55
CONECT      H27    1 N55
CONECT      H28    1 C48
CONECT      H29    1 C48
CONECT      H30    1 C37
CONECT      H31    1 C36
CONECT      H32    1 O38
CONECT      H33    1 C34
CONECT      H34    1 C33
END   
HET    61S             69
HETNAM     61S tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl
HETNAM   2 61S ]benzoyl}amino)-4-phenylbutanoate
FORMUL      61S    C29 H34 N2 O4

RESIDUE   61T     54
CONECT      O3     2 C17  H1
CONECT      O1     1 S
CONECT      O2     2 S    C
CONECT      O4     2 C18  H2
CONECT      C5     3 C6   C4   H3
CONECT      C6     3 C5   N2   H4
CONECT      C7     3 C8   N2   N4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   C15  C11
CONECT      C13    3 C14  C12  H6
CONECT      C14    3 C13  C15  S1
CONECT      C15    3 C10  C14  H7
CONECT      C16    4 S1   F2   F    F1
CONECT      C17    4 O3   C18  C3   H8
CONECT      C18    4 O4   C17  C1   H9
CONECT      O      1 S
CONECT      S      4 O1   O2   O    N
CONECT      N      3 S    H10  H11
CONECT      C      4 O2   C1   H12  H13
CONECT      C1     4 C18  C    C2   H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     4 C17  C2   N1   H17
CONECT      N1     3 C3   C4   H18
CONECT      C4     3 C5   N1   N4
CONECT      N2     2 C6   C7
CONECT      N4     3 C7   C4   N3
CONECT      N3     2 C9   N4
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      S1     2 C14  C16
CONECT      F2     1 C16
CONECT      F      1 C16
CONECT      F1     1 C16
CONECT      H1     1 O3
CONECT      H2     1 O4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 N1
CONECT      H19    1 C11
CONECT      H20    1 C12
END   
HET    61T             54
HETSYN     61T MLN7243
HETNAM     61T [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(
HETNAM   2 61T trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin
HETNAM   3 61T -7-yl]amino]cyclopentyl]methyl sulfamate
FORMUL      61T    C19 H20 F3 N5 O5 S2

RESIDUE   61U     67
CONECT      N1     3 C6   C1   C2
CONECT      N3     3 C15  C14  H2
CONECT      C4     4 C5   C7   C3   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 N1   C5   H6   H7
CONECT      C7     4 C4   C8   O1   C9
CONECT      C8     4 C7   H8   H9   H10
CONECT      C10    3 C9   C11  H11
CONECT      C13    3 C12  N2   H12
CONECT      C15    3 N3   C24  C16
CONECT      C17    3 C22  C16  N4
CONECT      C20    4 C21  O2   H13  H14
CONECT      C21    4 C20  N4   H15  H16
CONECT      C22    3 C17  C23  C25
CONECT      C24    3 C15  C23  F
CONECT      C26    3 C14  C27  H17
CONECT      C1     4 N1   H18  H19  H20
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C4   C2   H23  H24
CONECT      O1     2 C7   H25
CONECT      C9     3 C7   C10  N6
CONECT      C11    3 C10  C12  H26
CONECT      C12    3 C13  C11  C27
CONECT      N2     2 C13  C14
CONECT      C14    3 N3   C26  N2
CONECT      C16    3 C15  C17  H27
CONECT      N4     3 C17  C21  C18
CONECT      C18    4 N4   C19  H28  H29
CONECT      C19    4 C18  O2   H30  H31
CONECT      O2     2 C20  C19
CONECT      C23    3 C22  C24  H32
CONECT      F      1 C24
CONECT      C25    2 C22  N5
CONECT      N5     1 C25
CONECT      C27    3 C26  C12  N6
CONECT      N6     2 C9   C27
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C26
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 O1
CONECT      H26    1 C11
CONECT      H27    1 C16
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C23
END   
HET    61U             67
HETNAM     61U 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-ox
HETNAM   2 61U idanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-
HETNAM   3 61U 4-yl-benzenecarbonitrile
FORMUL      61U    C27 H31 F1 N6 O2

RESIDUE   61V     44
CONECT      CAA    4 CAB  CAF  H1   H2
CONECT      CAB    4 CAA  NAC  H3   H4
CONECT      CAD    4 CAE  NAC  H5   H6
CONECT      CAE    4 CAD  CAF  H7   H8
CONECT      CAF    4 CAA  CAE  NAG  H9
CONECT      CAH    3 CAJ  NAG  OAI
CONECT      CAJ    3 CAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  IAP
CONECT      CAN    3 CAM  CAO  H12
CONECT      CAO    3 CAJ  CAN  H13
CONECT      CAQ    4 CAR  NAC  H14  H15
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  H16
CONECT      CAT    3 CAS  CAU  H17
CONECT      CAU    3 CAT  CAV  H18
CONECT      CAV    3 CAU  CAW  H19
CONECT      CAW    3 CAR  CAV  H20
CONECT      NAC    3 CAB  CAD  CAQ
CONECT      NAG    3 CAF  CAH  H22
CONECT      OAI    1 CAH
CONECT      IAP    1 CAM
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAS
CONECT      H17    1 CAT
CONECT      H18    1 CAU
CONECT      H19    1 CAV
CONECT      H20    1 CAW
CONECT      H22    1 NAG
END   
HET    61V             44
HETNAM     61V N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
FORMUL      61V    C19 H21 I1 N2 O1

RESIDUE   61W     43
CONECT      C10    3 C11  C08  O14
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C15  N13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H4
CONECT      C20    3 C15  C19  H5
CONECT      C21    4 C18  H6   H7   H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  H12  H13
CONECT      C03    4 C02  N04  H14  H15
CONECT      N04    3 C03  C05  C09
CONECT      C05    4 N04  C06  H17  H18
CONECT      C06    4 C05  C07  H19  H20
CONECT      C07    3 C06  C08  H21
CONECT      C08    3 C10  C07  C09
CONECT      C09    4 N04  C08  H24  H25
CONECT      N13    2 C12  O14
CONECT      O14    2 C10  N13
CONECT      H1     1 C11
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H17    1 C05
CONECT      H18    1 C05
CONECT      H19    1 C06
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H24    1 C09
CONECT      H25    1 C09
END   
HET    61W             43
HETSYN     61W PD144418
HETNAM     61W 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5
HETNAM   2 61W -yl)-1,2-oxazole
FORMUL      61W    C18 H22 N2 O1

RESIDUE   61X     47
CONECT      C1     4 S1   H1   H1A  H1B
CONECT      F1     1 C23
CONECT      N1     2 C16  C17
CONECT      O1     1 S1
CONECT      S1     4 C1   O1   C2   O2
CONECT      C2     3 S1   C3   C7
CONECT      F2     1 C23
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C23
CONECT      O3     2 C6   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O3   C5   C7
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 O3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N1   C15  H16
CONECT      C17    3 N1   C18  C22
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  C23
CONECT      C23    4 F1   F2   F3   C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    61X             47
HETNAM     61X 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromet
HETNAM   2 61X hyl)quinoline
FORMUL      61X    C23 H16 F3 N1 O3 S1

RESIDUE   61Y     38
CONECT      C2     3 C3   C21  C5
CONECT      C3     3 C2   N4   H1
CONECT      C7     3 N4   C6   N8
CONECT      C9     3 C10  N8   H2
CONECT      C10    3 C9   C11  C6
CONECT      C11    3 C10  C16  N12
CONECT      C13    3 N12  N14  N17
CONECT      C15    3 C16  N14  C18
CONECT      C16    3 C11  C15  H3
CONECT      C19    4 C18  H4   H5   H6
CONECT      C20    3 C21  N1   H7
CONECT      C21    3 C2   C20  C22
CONECT      C22    3 C21  N23  H8
CONECT      N23    3 C22  N1   H9
CONECT      N1     2 C20  N23
CONECT      N4     2 C3   C7
CONECT      C5     3 C2   C6   H10
CONECT      C6     3 C7   C10  C5
CONECT      N8     3 C7   C9   H11
CONECT      N12    2 C11  C13
CONECT      N14    2 C13  C15
CONECT      N17    3 C13  H12  H13
CONECT      C18    4 C15  C19  H14  H15
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 C16
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 N23
CONECT      H10    1 C5
CONECT      H11    1 N8
CONECT      H12    1 N17
CONECT      H13    1 N17
CONECT      H14    1 C18
CONECT      H15    1 C18
END   
HET    61Y             38
HETNAM     61Y 4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin
HETNAM   2 61Y -3-yl]pyrimidin-2-amine
FORMUL      61Y    C16 H15 N7

RESIDUE   61Z     40
CONECT      N1     2 C1   C2
CONECT      N3     2 C20  C1
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   O1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C10    4 C9   N2   H4   H5
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 C16  C18  H7
CONECT      C20    3 N3   C11  S1
CONECT      C1     3 N1   N3   CL1
CONECT      C11    3 C20  C12  C2
CONECT      C12    3 C13  C11  C19
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C15  C17  H9
CONECT      C18    3 C13  C17  H10
CONECT      C19    3 C12  S1   H11
CONECT      C2     3 N1   C11  N2
CONECT      C3     4 C4   N2   H12  H13
CONECT      C9     3 C4   C8   C10
CONECT      N2     3 C10  C2   C3
CONECT      O1     2 C6   H14
CONECT      S1     2 C20  C19
CONECT      CL1    1 C1
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 O1
END   
HET    61Z             40
HETNAM     61Z 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-di
HETNAM   2 61Z hydro-1H-isoindol-5-ol
FORMUL      61Z    C20 H14 Cl N3 O S

RESIDUE   620     38
CONECT      CAR    3 CAU  CAN  H1
CONECT      CAU    3 CAR  CAV  H2
CONECT      CAV    3 CAU  CAT  H3
CONECT      CAT    3 CAV  CAS  H4
CONECT      CAS    3 CAT  CAN  H5
CONECT      CAN    3 CAR  CAS  CAM
CONECT      CAM    4 CAN  OAH  H6   H7
CONECT      OAH    2 CAM  CAJ
CONECT      CAJ    3 OAH  CAK  CAP
CONECT      CAK    3 CAJ  CAL  H8
CONECT      CAP    3 CAJ  CAO  H9
CONECT      CAO    3 CAP  CAQ  H10
CONECT      CAQ    3 CAO  CAL  H11
CONECT      CAL    3 CAK  CAQ  CAI
CONECT      CAI    4 CAL  NAF  H12  H13
CONECT      NAF    3 CAI  NAA  H14
CONECT      NAA    3 NAF  NAC  CAB
CONECT      NAC    2 NAA  NAE
CONECT      NAE    2 NAC  NAD
CONECT      NAD    2 NAE  CAB
CONECT      CAB    3 NAA  NAD  NAG
CONECT      NAG    3 CAB  H15  H16
CONECT      H1     1 CAR
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAT
CONECT      H5     1 CAS
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAK
CONECT      H9     1 CAP
CONECT      H10    1 CAO
CONECT      H11    1 CAQ
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 NAF
CONECT      H15    1 NAG
CONECT      H16    1 NAG
END   
HET    620             38
HETNAM     620 N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine
FORMUL      620    C15 H16 N6 O1

RESIDUE   621     48
CONECT      CAT    3 OAV  CAU  NAS
CONECT      OAV    1 CAT
CONECT      CAU    4 CAT  HAU HAUA HAUB
CONECT      NAS    3 CAT  CAQ HNAS
CONECT      CAQ    4 NAS  CAP  HAQ HAQA
CONECT      CAP    3 CAQ  OAR  NAM
CONECT      OAR    1 CAP
CONECT      NAM    3 CAP  CAK HNAM
CONECT      CAK    4 NAM  CAJ  CAN  HAK
CONECT      CAJ    3 CAK  OAL  N
CONECT      OAL    1 CAJ
CONECT      CAN    4 CAK  OAO  HAN HANA
CONECT      OAO    2 CAN HOAO
CONECT      C      3 O    CA   CAC
CONECT      N      3 CAJ  CA   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CAC    4 C    OXT  HAC HACA
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      OXT    2 CAC  HXT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT     HNAS    1 NAS
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAM    1 NAM
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HOAO    1 OAO
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HXT    1 OXT
END   
HET    621             48
HETNAM     621 N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-
HETNAM   2 621 yl]-L-serinamide
FORMUL      621    C14 H25 N3 O6

RESIDUE   622     48
CONECT      C1     3 C2   C21  C5
CONECT      C10    3 C9   F2   N3
CONECT      C11    3 C12  N3   N4
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C9   H2
CONECT      C14    4 C15  N4   H3   H4
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N5   O1
CONECT      C17    3 C18  N5   H5
CONECT      C18    3 C17  C19  F1
CONECT      C19    3 C15  C18  H6
CONECT      C2     3 C1   N1   H7
CONECT      C20    4 O1   H8   H9   H10
CONECT      C21    4 C1   H11  H12  H13
CONECT      C3     3 C4   N1   N2
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H14
CONECT      C6     3 C4   C7   C8
CONECT      C7     3 C6   N2   H15
CONECT      C8     4 C6   C9   H16  H17
CONECT      C9     3 C10  C13  C8
CONECT      F1     1 C18
CONECT      F2     1 C10
CONECT      N1     2 C2   C3
CONECT      N2     3 C3   C7   H18
CONECT      N3     2 C10  C11
CONECT      N4     3 C11  C14  H19
CONECT      N5     2 C16  C17
CONECT      O1     2 C16  C20
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C2
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C5
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 N2
CONECT      H19    1 N4
END   
HET    622             48
HETNAM     622 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[
HETNAM   2 622 (5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-
HETNAM   3 622 2-amine
FORMUL      622    C21 H19 F2 N5 O1

RESIDUE   623     47
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   F3   C4
CONECT      F3     1 C3
CONECT      C4     3 C3   N5   O1
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O2
CONECT      C7     4 C2   H51  H52  H53
CONECT      O1     2 C4   C11
CONECT      O2     2 C6   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C23  N21  N22
CONECT      N21    2 C27  H21
CONECT      N22    3 C27 H221 H222
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      HN5    1 N5
CONECT      H51    1 C7
CONECT      H52    1 C7
CONECT      H53    1 C7
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    623             47
HETSYN     623 ZK-805623
HETNAM     623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS
HETNAM   2 623 (BENZENECARBOXIMIDAMIDE)
FORMUL      623    C20 H18 F2 N5 O2 1+

RESIDUE   624     66
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N02  C06  HY
CONECT      CZ     3 CX   N45  S48
CONECT      OX     1 CX
CONECT      N02    3 CY   C18  H02
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  NP2
CONECT      N11    3 C10 H111 H112
CONECT      NP2    2 C10  HP2
CONECT      C18    3 N02  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    3 N21  C23  O27
CONECT      C23    3 C22  C24  N28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N21  N25  C33
CONECT      O27    1 C22
CONECT      N28    3 C23  C30  H28
CONECT      C30    4 N28  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    3 C26  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  CL1
CONECT      C37    3 C36  C38  CL2
CONECT      C38    3 C33  C37  H38
CONECT      CL1    1 C36
CONECT      CL2    1 C37
CONECT      N45    2 CZ   C46
CONECT      C46    3 N45  C47  H46
CONECT      C47    3 C46  S48  H47
CONECT      S48    2 CZ   C47
CONECT      HY     1 CY
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      HP2    1 NP2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    624             66
HETNAM     624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIM
HETNAM   2 624 IDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDIN
HETNAM   3 624 OPENTAN-2-YL)ACETAMIDE
FORMUL      624    C24 H28 Cl2 N8 O3 S1

RESIDUE   625     55
CONECT      C1     2 N1   C23
CONECT      N1     1 C1
CONECT      O1     2 C17  C26
CONECT      CL1    1 C18
CONECT      C2     3 C3   C5   H2
CONECT      N2     2 C21  C22
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C19  C20  C24
CONECT      C4     3 C13  C14  H4
CONECT      N4     3 C22  HN4 HN4A
CONECT      C5     3 C2   C16  H5
CONECT      C6     3 C8   C15  H6
CONECT      C7     3 C9   C15  H7
CONECT      C8     3 C6   C17  H8
CONECT      C9     3 C7   C17  H9
CONECT      C10    3 C3   C18  H10
CONECT      C11    3 C12  C19  H11
CONECT      C12    3 C11  C20  H12
CONECT      C13    3 C4   C21  H13
CONECT      C14    3 C4   C22  H14
CONECT      C15    3 C6   C7   C19
CONECT      C16    3 C5   C18  C20
CONECT      C17    3 O1   C8   C9
CONECT      C18    3 CL1  C10  C16
CONECT      C19    3 N3   C11  C15
CONECT      C20    3 N3   C12  C16
CONECT      C21    3 N2   C13  C24
CONECT      C22    3 N2   N4   C14
CONECT      C23    4 C1   C25  H23 H23A
CONECT      C24    4 N3   C21  H24 H24A
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 O1   C25  H26 H26A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    625             55
HETNAM     625 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl
HETNAM   2 625 )-1H-pyrrol-2-yl}phenoxy)butanenitrile
FORMUL      625    C26 H23 Cl1 N4 O1

RESIDUE   626     56
CONECT      C1     3 O2   N3   C32
CONECT      O2     1 C1
CONECT      N3     3 C1   C17  C18
CONECT      N4     3 N6   C15  H4
CONECT      C5     3 N6   N7   C16
CONECT      N6     2 N4   C5
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   C9   O10
CONECT      C9     3 C8   C11  C14
CONECT      O10    1 C8
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C26  H12
CONECT      C13    3 C14  C26  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 N4   C16  C18
CONECT      C16    3 C5   C15  C17
CONECT      C17    3 N3   C16  H17
CONECT      C18    3 N3   C15  H18
CONECT      N19    3 C20  C24  C26
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C25    4 N22 H251 H252 H253
CONECT      C26    3 C12  C13  N19
CONECT      C27    3 C28  S29  H27
CONECT      C28    3 C27  C30  H28
CONECT      S29    2 C27  C31
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 S29  C30  C32
CONECT      C32    4 C1   C31 H321 H322
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    626             56
HETNAM     626 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-D
HETNAM   2 626 IHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
FORMUL      626    C23 H24 N6 O2 S1

RESIDUE   627     65
CONECT      N1     3 C15  C16  C25
CONECT      N2     3 N4   C13  HN2
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    4 N1   C14  H15 H151
CONECT      C16    4 N1   C13  H16 H161
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  C20
CONECT      O26    1 C25
CONECT      C27    3 C28  C29  C20
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 C27  C33  H29
CONECT      C31    3 C28  C35  H31
CONECT      C33    3 C29  C35  H33
CONECT      C20    4 C25  C27  O34  H20
CONECT      C35    3 C31  C33  H35
CONECT      C36    4 O34 H361 H362 H363
CONECT      O34    2 C20  C36
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN5    1 N5
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H161    1 C16
END   
HET    627             65
HETSYN     627 Danusertib; PHA-739358
HETNAM     627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]
HETNAM   2 627 PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAM
HETNAM   3 627 IDE
FORMUL      627    C26 H30 N6 O3

RESIDUE   628     44
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 N3   C11  H10
CONECT      C11    3 C10  N12  N35
CONECT      N12    2 C4   C11
CONECT      S1     4 C14  O34  N1   O1
CONECT      C14    3 S1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N35
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C23    3 C1   C24  O33
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  CL2
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  CL1
CONECT      O33    1 C23
CONECT      O34    1 S1
CONECT      N35    3 C11  C17  H35
CONECT      CL2    1 C25
CONECT      CL1    1 C29
CONECT      N1     3 S1  HN11 HN12
CONECT      O1     1 S1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 N35
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    628             44
HETSYN     628 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
HETNAM     628 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]A
HETNAM   2 628 MINO}BENZENESULFONAMIDE
FORMUL      628    C20 H14 Cl2 N4 O3 S1

RESIDUE   629     54
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H23
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O32    2 C3   H32
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H23    1 O23
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H32    1 O32
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    629             54
HETSYN     629 SB-239629
HETNAM     629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-
HETNAM   2 629 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC
HETNAM   3 629 ID
FORMUL      629    C17 H25 N3 O9

RESIDUE   62A     60
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N1   C2   HY
CONECT      CZ     3 CX   N27  S30
CONECT      OX     1 CX
CONECT      N1     3 CY   C9   HN1
CONECT      C2     4 CY   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     2 C6   HN8
CONECT      C9     3 N1   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   N12 H111 H112
CONECT      N12    3 C11  C13  C17
CONECT      C13    3 N12  N14  C19
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  N18
CONECT      C17    3 N12  C16  O26
CONECT      N18    3 C16 H181 H182
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    1 C17
CONECT      N27    2 CZ   C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  S30  H29
CONECT      S30    2 CZ   C29
CONECT      HY     1 CY
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    62A             60
HETNAM     62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUAN
HETNAM   2 62A IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
FORMUL      62A    C22 H26 N8 O3 S1

RESIDUE   62B     80
CONECT      C10    4 C11  C17  C9   H10
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C5   O3   H14
CONECT      C15    4 C5   H15 H15A H15B
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C17    4 C10  H17 H17A H17B
CONECT      C18    4 C12  H18 H18A H18B
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19  H20 H20A
CONECT      C21    3 C22  O3   O4
CONECT      C22    4 C21  S1   H22 H22A
CONECT      C23    4 C24  C28  S1   H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  N1   H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C23  C27  O5   H28
CONECT      C1     4 C2   C9   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C14  C15  C4   C6
CONECT      C6     4 C16  C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C10  C1   C4   C8
CONECT      N1     3 C26  HN1 HN1A
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     2 C14  C21
CONECT      O4     1 C21
CONECT      O5     2 C28  HO5
CONECT      S1     2 C22  C23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    62B             80
HETNAM     62B Lefamulin
FORMUL      62B    C28 H45 N1 O5 S1

RESIDUE   62C     41
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C8     3 C10  O9   N7
CONECT      C10    3 C8   C11 H101
CONECT      C13    3 C14  C12 H131
CONECT      C15    3 C16  CL2  C14
CONECT      C17    3 C16  C12 H171
CONECT      CL1    1 C16
CONECT      C16    3 C15  C17  CL1
CONECT      CL2    1 C15
CONECT      C14    3 C13  C15 H141
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C10  C12 H111
CONECT      O9     1 C8
CONECT      N7     3 C8   C2   H71
CONECT      C2     4 N7   C1   C3   H21
CONECT      C1     4 C2   O1   O5   H11
CONECT      O1     2 C1   H12
CONECT      C3     4 C4   C2   O3   H31
CONECT      O3     2 C3   H32
CONECT      O4     2 C4   H42
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H63
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H141    1 C14
CONECT     H111    1 C11
CONECT      H71    1 N7
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H12    1 O1
CONECT      H31    1 C3
CONECT      H32    1 O3
CONECT      H42    1 O4
CONECT      H63    1 O6
END   
HET    62C             41
HETNAM     62C 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]ami
HETNAM   2 62C no}-alpha-D-glucopyranose
FORMUL      62C    C15 H17 Cl2 N1 O6

RESIDUE   62D     33
CONECT      N1     3 C4   C3   HN1
CONECT      N3     2 C4   C6
CONECT      C4     3 N1   N3   N2
CONECT      C5     4 N2   H5   H5A  H5B
CONECT      C6     3 N3   C7   C3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1   C9
CONECT      C10    3 N4   N5   N6
CONECT      C1     3 C8   C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C6   C2
CONECT      N2     3 C4   C5   HN2
CONECT      C9     3 C8   O1   N4
CONECT      O1     1 C9
CONECT      N4     3 C10  C9   HN4
CONECT      N5     3 C10  C11  HN5
CONECT      C11    4 N5   C12  H11 H11A
CONECT      N6     2 C10  C1
CONECT      C12    4 C11  H12 H12A H12B
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    62D             33
HETNAM     62D 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4
HETNAM   2 62D ,5-g]quinazolin-8-one
FORMUL      62D    C12 H14 N6 O1

RESIDUE   62E     66
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 N7   N21  S9
CONECT      C11    3 N12  N14  S10
CONECT      C15    3 C16  N13  N14
CONECT      C26    3 C25  C27  H2
CONECT      C3     3 C6   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C25    3 C26  C20  H5
CONECT      C27    3 C26  S28  H6
CONECT      C1     3 C4   C2   S10
CONECT      C20    3 C25  C18  S28
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C20  C17  N19
CONECT      C22    3 N21  N23  O24
CONECT      C32    4 C33  C31  H9   H10
CONECT      C36    4 C35  C31  H11  H12
CONECT      C33    4 C32  N34  H13  H14
CONECT      C35    4 C36  N34  H15  H16
CONECT      C31    4 C32  C36  C30  H17
CONECT      C38    4 C37  H18  H19  H20
CONECT      C30    4 C31  C29  H21  H22
CONECT      C29    4 C30  N23  H23  H24
CONECT      C37    4 C38  N34  H25  H26
CONECT      N7     2 C6   C8
CONECT      N13    2 C15  N12
CONECT      N12    2 C11  N13
CONECT      N19    2 C18  N14
CONECT      N14    3 C11  C15  N19
CONECT      N21    3 C8   C22  H27
CONECT      N23    3 C22  C29  H28
CONECT      N34    3 C33  C35  C37
CONECT      O24    1 C22
CONECT      S28    2 C27  C20
CONECT      S9     2 C5   C8
CONECT      S10    2 C11  C1
CONECT      H1     1 C4
CONECT      H2     1 C26
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C25
CONECT      H6     1 C27
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C32
CONECT      H10    1 C32
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C33
CONECT      H14    1 C33
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C31
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 N21
CONECT      H28    1 N23
END   
HET    62E             66
HETNAM     62E 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2
HETNAM   2 62E -yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-
HETNAM   3 62E benzothiazol-2-yl)urea
FORMUL      62E    C26 H28 N8 O1 S3

RESIDUE   62F    109
CONECT      O4     2 C4   H46
CONECT      C4     3 O4   N3   C02
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     2 C2   H1
CONECT      N1     2 C2   C10
CONECT      C10    3 N1   C02  N10
CONECT      C02    3 C4   C10  N5
CONECT      N5     3 C02  C01  C1X
CONECT      C01    3 N5   C6   C9A
CONECT      C6     3 C01  C7   H3
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7   H4   H5   H6
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8   H7   H8   H9
CONECT      C9     3 C8   C9A  H10
CONECT      C9A    3 C01  C9   N10
CONECT      N10    3 C10  C9A  C1P
CONECT      C1P    4 N10  C2P  H11  H12
CONECT      C2P    4 C1P  O2P  C3P  H13
CONECT      O2P    2 C2P  H14
CONECT      C3P    4 C2P  O3P  C4P  H15
CONECT      O3P    2 C3P  H16
CONECT      C4P    4 C3P  O4P  C5P  H17
CONECT      O4P    2 C4P  H18
CONECT      C5P    4 C4P  O5P  H19  H20
CONECT      O5P    2 C5P  P
CONECT      P      4 O5P  O1P  O6   O7
CONECT      O1P    1 P
CONECT      O6     2 P    H21
CONECT      O7     2 P    PA
CONECT      PA     4 O7   O1A  O2A  O5B
CONECT      O1A    2 PA   H22
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H23  H24
CONECT      C4B    4 C5B  C3B  O4B  H25
CONECT      C3B    4 C4B  O3B  C2B  H26
CONECT      O3B    2 C3B  H27
CONECT      C2B    4 C3B  O2B  C1B  H28
CONECT      O2B    2 C2B  H29
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 C2B  O4B  N9A  H30
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H31
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H32  H33
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H34
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C6X    4 C5X  O6X  H35  H36
CONECT      C5X    4 C6X  O5X  C4X  H37
CONECT      O5X    2 C5X  C1X
CONECT      C4X    4 C5X  O4X  C3X  H38
CONECT      O4X    2 C4X  H39
CONECT      C3X    4 C4X  O3X  C2X  H40
CONECT      O3X    2 C3X  H41
CONECT      C2X    4 C3X  O2X  C1X  H42
CONECT      O2X    2 C2X  H43
CONECT      C1X    4 N5   O5X  C2X  H44
CONECT      O6X    2 C6X  H45
CONECT      H3     1 C6
CONECT      H4     1 C7M
CONECT      H5     1 C7M
CONECT      H6     1 C7M
CONECT      H7     1 C8M
CONECT      H8     1 C8M
CONECT      H9     1 C8M
CONECT      H10    1 C9
CONECT      H11    1 C1P
CONECT      H12    1 C1P
CONECT      H13    1 C2P
CONECT      H14    1 O2P
CONECT      H15    1 C3P
CONECT      H16    1 O3P
CONECT      H17    1 C4P
CONECT      H18    1 O4P
CONECT      H19    1 C5P
CONECT      H20    1 C5P
xxCONECT      H21    1 O6
xxCONECT      H22    1 O1A
CONECT      H23    1 C5B
CONECT      H24    1 C5B
CONECT      H25    1 C4B
CONECT      H26    1 C3B
CONECT      H27    1 O3B
CONECT      H28    1 C2B
CONECT      H29    1 O2B
CONECT      H30    1 C1B
CONECT      H31    1 C8A
CONECT      H32    1 N6A
CONECT      H33    1 N6A
CONECT      H34    1 C2A
CONECT      H35    1 C6X
CONECT      H36    1 C6X
CONECT      H37    1 C5X
CONECT      H38    1 C4X
CONECT      H39    1 O4X
CONECT      H40    1 C3X
CONECT      H41    1 O3X
CONECT      H42    1 C2X
CONECT      H43    1 O2X
CONECT      H44    1 C1X
CONECT      H45    1 O6X
CONECT      H46    1 O4
CONECT      H1     1 O2
END   
HET    62F            109
HETNAM     62F [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 62F is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(
HETNAM   3 62F 2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R}
HETNAM   4 62F )-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-
HETNAM   5 62F dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4
HETNAM   6 62F -tris(oxidanyl)pentyl] hydrogen phosphate
FORMUL      62F    C33 H45 N9 O20 P2

RESIDUE   62G     42
CONECT      N3     2 C2   O4
CONECT      C5     3 C6   C15  O4
CONECT      C6     3 C5   C7   C2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C21  C12  N14
CONECT      C15    4 C5   C17  N14  H3
CONECT      C17    4 C15  C18  H4   H5
CONECT      C21    3 C13  C22  C27
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C26  C23 CL25
CONECT      C26    3 C24  C27  H7
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C10  C12  H9
CONECT      C27    3 C21  C26  H10
CONECT      C23    3 C22  C24  H11
CONECT      C12    3 C7   C13  C11
CONECT      C2     3 N3   C6   C1
CONECT      C18    3 C17  N19  O20
CONECT      C1     4 C2   H12  H13  H14
CONECT      N14    2 C13  C15
CONECT      N19    3 C18  H15  H16
CONECT      O20    1 C18
CONECT      O4     2 N3   C5
CONECT     CL25    1 C24
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C27
CONECT      H11    1 C23
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N19
CONECT      H16    1 N19
END   
HET    62G             42
HETSYN     62G 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4
HETSYN   2 62G -d][2]benzazepin-4-yl]acetamide
HETNAM     62G CPI-0610
FORMUL      62G    C20 H16 Cl1 N3 O2

RESIDUE   62H     16
CONECT      N      3 CB   H1   H2
CONECT      CA     4 CB   C    CG   H4
CONECT      CB     4 N    CA   H5   H6
CONECT      O      1 C
CONECT      C      3 CA   O    O1
CONECT      CG     4 CA   H7   H8   H9
CONECT      O1     2 C    H10
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 O1
END   
HET    62H             16
HETNAM     62H (2S)-3-amino-2-methylpropanoic acid
FORMUL      62H    C4 H9 N1 O2

RESIDUE   62I     52
CONECT      C1     4 C2   O5   SAG  H1
CONECT      O2     2 C2   HO2
CONECT      C5     4 C4   C6   O5   H5
CONECT      C2     4 C1   O2   C3   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   CAW
CONECT      CAW    3 O6   OAX  CAY
CONECT      OAX    1 CAW
CONECT      CAY    4 CAW  H11  H12  H13
CONECT      O5     2 C1   C5
CONECT      SAG    4 C1   OAH  OAJ  NAB
CONECT      OAH    1 SAG
CONECT      OAJ    1 SAG
CONECT      NAB    3 SAG  CAC  CAA
CONECT      CAC    4 NAB  CAD  H16  H25
CONECT      CAD    4 CAC  CAE  H17  H18
CONECT      CAA    4 NAB  CAF  H19  H26
CONECT      CAF    4 CAA  CAE  H20  H21
CONECT      CAE    4 CAD  CAF  OAK  H22
CONECT      OAK    2 CAE  SAL
CONECT      SAL    4 OAK  OAN  OAO  NAM
CONECT      OAN    1 SAL
CONECT      OAO    1 SAL
CONECT      NAM    3 SAL  H23  H24
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 CAY
CONECT      H16    1 CAC
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAA
CONECT      H20    1 CAF
CONECT      H21    1 CAF
CONECT      H22    1 CAE
CONECT      H23    1 NAM
CONECT      H24    1 NAM
CONECT      H25    1 CAC
CONECT      H26    1 CAA
END   
HET    62I             52
HETNAM     62I (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperid
HETNAM   2 62I in-1-yl]sulfonyl}-L-glucitol
FORMUL      62I    C13 H24 N2 O11 S2

RESIDUE   62J     49
CONECT      C10    4 C05  C09  H1   H2
CONECT      N12    3 C13  C11  H3
CONECT      C13    4 N12  C14  H5   H6
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C21  C16  C18
CONECT      C20    3 C21  S19  H8
CONECT      C21    3 C17  C20  H9
CONECT      C22    3 C16  C23  H10
CONECT      C24    3 C14  C23  H11
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C05
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  H12  H13  H14
CONECT      C05    4 C10  C02  C06  H15
CONECT      C06    4 C05  C07  H16  H17
CONECT      C07    4 C06  C08  H18  H19
CONECT      C08    4 C07  C09  C11  H20
CONECT      C09    4 C10  C08  H21  H22
CONECT      C11    4 N12  C08  H23  H24
CONECT      C14    3 C13  C15  C24
CONECT      C16    3 C15  C17  C22
CONECT      C18    3 C17  S19  H25
CONECT      S19    2 C20  C18
CONECT      C23    3 C22  C24  H26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C07
CONECT      H20    1 C08
CONECT      H21    1 C09
CONECT      H22    1 C09
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C18
CONECT      H26    1 C23
END   
HET    62J             49
HETNAM     62J methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cy
HETNAM   2 62J clohexanecarboxylate
FORMUL      62J    C20 H25 N O2 S

RESIDUE   62K     49
CONECT      N1     2 N2   CAY
CONECT      S1     4 N3   OAF  OAG  CAW
CONECT      N2     3 N1   CAU  HN2
CONECT      N3     3 S1   HN3 HN3A
CONECT      N5     3 CAX  CAZ  HN5
CONECT      CAA    4 CBB  HAA HAAA HAAB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      OAD    1 CAT
CONECT      OAE    1 CAX
CONECT      OAF    1 S1
CONECT      OAG    1 S1
CONECT      CAH    3 CAJ  CAU  HAH
CONECT      CAI    3 CAK  CAU  HAI
CONECT      CAJ    3 CAH  CAW  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAM  CAV  HAL
CONECT      CAM    3 CAL  CAZ  HAM
CONECT      CAN    3 CAV  CBA  HAN
CONECT      CAO    4 OAS  CBB  HAO HAOA
CONECT      OAS    2 CAO  CAT
CONECT      CAT    3 OAD  OAS  CAV
CONECT      CAU    3 N2   CAH  CAI
CONECT      CAV    3 CAL  CAN  CAT
CONECT      CAW    3 S1   CAJ  CAK
CONECT      CAX    3 N5   OAE  CAY
CONECT      CAY    3 N1   CAX  CBA
CONECT      CAZ    3 N5   CAM  CBA
CONECT      CBA    3 CAN  CAY  CAZ
CONECT      CBB    4 CAA  CAB  CAO  HBB
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HBB    1 CBB
END   
HET    62K             49
HETNAM     62K 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydra
HETNAM   2 62K zinylidene]-2,3-dihydro-1H-indole-5-carboxylate
FORMUL      62K    C19 H20 N4 O5 S1

RESIDUE   62L     39
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C20
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C01  C05  S07
CONECT      S07    4 C06  O18  O21  C22
CONECT      N08    3 C05  C09  H4
CONECT      C09    3 N08  C10  C11
CONECT      C10    3 C09  C14  C15
CONECT      C11    3 C09  C12  H5
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C10  C13  H7
CONECT      C15    3 C10  O16  O17
CONECT      O16    2 C15  H8
CONECT      O17    1 C15
CONECT      O18    1 S07
CONECT      C19    4 C12  H9   H10  H11
CONECT      C20    4 C04  H12  H13  H14
CONECT      O21    1 S07
CONECT      C22    4 S07  H15  H16  H17
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 N08
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O16
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    62L             39
HETNAM     62L 4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}be
HETNAM   2 62L nzoic acid
FORMUL      62L    C16 H17 N1 O4 S1

RESIDUE   62M     47
CONECT      C2     4 C4   C7   O1   H1
CONECT      C4     4 C2   C5   H2   H3
CONECT      C5     4 C4   N6   H4   H5
CONECT      C7     4 C2   N6   H6   H7
CONECT      C8     3 O9   N6   C10
CONECT      O9     1 C8
CONECT      C11    3 C12  C10  H8
CONECT      C12    3 C11  C19  C13
CONECT      C15    3 C10  C14  O16
CONECT      C19    3 C12  N18  C20
CONECT      C21    3 C27  C20  C22
CONECT      C23    3 C24  C22  H9
CONECT      C24    3 C23  C25  H10
CONECT      C27    3 C21  C25  H11
CONECT      O1     2 C2   H12
CONECT      N6     3 C5   C7   C8
CONECT      C10    3 C8   C11  C15
CONECT      C13    3 C12  C14  N17
CONECT      C14    3 C15  C13  H13
CONECT      O16    2 C15  H14
CONECT      N17    3 C13  N18  H15
CONECT      N18    2 C19  N17
CONECT      C20    4 C19  C21  H16  H17
CONECT      C22    3 C21  C23  H18
CONECT      C25    3 C24  C27  C26
CONECT      C26    4 C25  H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C27
CONECT      H12    1 O1
CONECT      H13    1 C14
CONECT      H14    1 O16
CONECT      H15    1 N17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    62M             47
HETNAM     62M [6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-h
HETNAM   2 62M ydroxypyrrolidin-1-yl]methanone
FORMUL      62M    C20 H21 N3 O3

RESIDUE   62N     44
CONECT      C1     4 N1   C2   O5   H1
CONECT      F1     1 C15
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      F2     1 C15
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C15
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 F1   F2   F3   C12
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    62N             44
HETNAM     62N N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucop
HETNAM   2 62N yranosylamine
FORMUL      62N    C15 H17 F3 N2 O7

RESIDUE   62O     26
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C7     3 C10  N3   N5
CONECT      C8     3 C9   C4   O11
CONECT      C9     3 C8   C6   H1
CONECT      C10    3 C7   C12  N13
CONECT      C12    3 C10  C15  H2
CONECT      C14    4 O11  H3   H4   H5
CONECT      C15    3 C12  N16  H6
CONECT      N3     3 C1   C7   H7
CONECT      C4     3 C1   C8   H8
CONECT      N5     2 C2   C7
CONECT      C6     3 C2   C9   H10
CONECT      O11    2 C8   C14
CONECT      N13    3 C10  N16  H11
CONECT      N16    2 C15  N13
CONECT      H1     1 C9
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 N3
CONECT      H8     1 C4
CONECT      H10    1 C6
CONECT      H11    1 N13
END   
HET    62O             26
HETNAM     62O 6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole
FORMUL      62O    C11 H10 N4 O1

RESIDUE   62P     30
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   S8   N4
CONECT      S8     4 C3   O19  O18  C9
CONECT      O19    1 S8
CONECT      O18    1 S8
CONECT      C9     3 S8   O13  C10
CONECT      O13    2 C9   C12
CONECT      C12    3 O13  C17  C11
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16 CL21  C14
CONECT     CL21    1 C15
CONECT      C14    3 C15  C11  H14
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C9   C11  C20
CONECT      C20    4 C10 H201 H202 H203
CONECT      N4     2 C3   N5
CONECT      N5     3 N4   C6   HN5
CONECT      C6     3 N5   O7   C1
CONECT      O7     1 C6
CONECT      C1     3 C2   C6   H1
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN5    1 N5
CONECT      H1     1 C1
END   
HET    62P             30
HETNAM     62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDA
HETNAM   2 62P ZIN-3(2H)-ONE
FORMUL      62P    C13 H9 Cl1 N2 O4 S1

RESIDUE   62Q     88
CONECT      F1     1 C35
CONECT      F2     1 C35
CONECT      F3     1 C35
CONECT      F4     1 C36
CONECT      F5     1 C36
CONECT      F6     1 C36
CONECT      C1     4 C2   C5   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N1   H5   H6
CONECT      N1     3 C3   C4   C13
CONECT      C4     4 N1   C5   C37  H7
CONECT      C5     4 C1   C4   C6   O2
CONECT      C6     3 C5   N2   O1
CONECT      N2     3 C6   C19  C22
CONECT      O1     1 C6
CONECT      O2     2 C5   C7
CONECT      C7     3 O2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C35
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      C13    3 N1   O3   C14
CONECT      O3     1 C13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N3   H12
CONECT      N3     2 C15  C16
CONECT      C16    3 N3   C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C14  C17  C36
CONECT      C19    4 N2   C20  H15  H16
CONECT      C20    4 C19  N4   H17  H18
CONECT      N4     3 C20  C21  C23
CONECT      C21    4 N4   C22  H19  H20
CONECT      C22    4 N2   C21  H21  H22
CONECT      C23    3 N4   C24  C28
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C23  C27  O4
CONECT      O4     2 C28  C32
CONECT      C32    4 O4   C33  H27  H28
CONECT      C33    4 C32  O5   H29  H30
CONECT      O5     2 C33  H31
CONECT      C35    4 F1   F2   F3   C10
CONECT      C36    4 F4   F5   F6   C18
CONECT      C37    4 C4   C38  H32  H33
CONECT      C38    4 C37  C39  H34  H35
CONECT      C39    4 C38  H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 O5
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C38
CONECT      H36    1 C39
CONECT      H37    1 C39
CONECT      H38    1 C39
END   
HET    62Q             88
HETNAM     62Q {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2
HETNAM   2 62Q -propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoro
HETNAM   3 62Q methyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
FORMUL      62Q    C35 H38 F6 N4 O5

RESIDUE   62R     90
CONECT      C1     3 C2   C    O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    H4
CONECT      C6     4 O    C7   H5   H6
CONECT      C9     3 C8   O1   O2
CONECT      C10    4 C11  N    H7   H8
CONECT      C11    4 C10  N1   H9   H10
CONECT      C12    3 C13  O3   N1
CONECT      C13    4 C12  O5   C17  C14
CONECT      C15    4 C16  N2   H11  H12
CONECT      C18    3 N2   C19  O4
CONECT      C22    3 C23  C21  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      F5     1 C32
CONECT      C32    4 F5   F3   F4   C30
CONECT      F3     1 C32
CONECT      F4     1 C32
CONECT      C30    3 C32  S    C31
CONECT      S      2 C30  C29
CONECT      C29    3 S    C28  H16
CONECT      C31    3 C30  C28  H17
CONECT      C28    3 C29  C31  O5
CONECT      O5     2 C13  C28
CONECT      C17    4 C13  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      N2     3 C15  C18  C14
CONECT      C19    3 C18  C23  C20
CONECT      C23    3 C22  C19  C24
CONECT      C24    4 C23  F2   F1   F
CONECT      F2     1 C24
CONECT      F1     1 C24
CONECT      F      1 C24
CONECT      C21    3 C22  N3   H22
CONECT      N3     2 C21  C20
CONECT      C20    3 C19  N3   H23
CONECT      O4     1 C18
CONECT      C14    4 C13  N2   C25  H24
CONECT      C25    4 C26  C14  H25  H26
CONECT      C27    4 C26  H27  H28  H29
CONECT      O3     1 C12
CONECT      N1     3 C11  C12  C33
CONECT      C33    4 N1   C34  H30  H31
CONECT      C34    4 C33  N    H32  H33
CONECT      N      3 C10  C34  C
CONECT      C      3 C1   C5   N
CONECT      O      2 C1   C6
CONECT      C7     4 C6   C8   H34  H35
CONECT      C8     4 C9   C7   H36  H37
CONECT      O1     2 C9   H38
CONECT      O2     1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C22
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C21
CONECT      H23    1 C20
CONECT      H24    1 C14
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      H38    1 O1
END   
HET    62R             90
HETNAM     62R 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyrid
HETNAM   2 62R in-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]
HETNAM   3 62R oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]buta
HETNAM   4 62R noic acid
FORMUL      62R    C35 H38 F6 N4 O6 S1

RESIDUE   62S     77
CONECT      C15    4 C14  C16  C29 H151
CONECT      C17    3 C16  C18  O21
CONECT      C22    3 C19  C23  C27
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    4 C01  C08 H072 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  N10  P11 H091
CONECT      C14    4 C15  P11 H142 H141
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C22  C18  N20
CONECT      C23    3 C22  C24  O28
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C22  C26 H271
CONECT      C29    3 C15  N31  O30
CONECT      C32    4 C33  C36  N31 H321
CONECT      C33    3 C32  N35  O34
CONECT      C36    4 C32  C37 H362 H361
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C37  C41 H421
CONECT      N10    3 C09 H101  H1
CONECT      N20    2 C19  O21
CONECT      N31    3 C29  C32 H311
CONECT      N35    3 C33 H352 H351
CONECT      O12    1 P11
CONECT      O13    2 P11 H131
CONECT      O21    2 C17  N20
CONECT      O28    2 C23 H281
CONECT      O30    1 C29
CONECT      O34    1 C33
CONECT      P11    4 C09  C14  O12  O13
CONECT     H151    1 C15
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H321    1 C32
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H101    1 N10
CONECT      H1     1 N10
CONECT     H311    1 N31
CONECT     H352    1 N35
CONECT     H351    1 N35
xxCONECT     H131    1 O13
CONECT     H281    1 O28
END   
HET    62S             77
HETNAM     62S [(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-
HETNAM   2 62S propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5
HETNAM   3 62S -yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3
HETNAM   4 62S -phenyl-propyl]phosphinic acid
FORMUL      62S    C31 H35 N4 O6 P1

RESIDUE   62T     85
CONECT      C1     4 C2   C20  C    O3
CONECT      C2     3 C1   O    N
CONECT      C3     4 C4   N    H1   H2
CONECT      C4     4 C3   N1   H3   H4
CONECT      C7     3 C8   C6   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C11    4 C12  O1   H8   H9
CONECT      C12    4 C11  O2   H10  H11
CONECT      C13    4 C14  N1   H12  H13
CONECT      C14    4 C13  N    H14  H15
CONECT      C15    3 C16  C19  O3
CONECT      C16    3 C15  S    H16
CONECT      C17    3 C18  C19  S
CONECT      C18    4 C17  F2   F1   F
CONECT      C19    3 C15  C17  H17
CONECT      C20    4 C1   N2   C21  H18
CONECT      C22    4 C23  C21  H19  H20
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    3 C25  O4   N2
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C28
CONECT      C29    3 C28  N3   H24
CONECT      C30    3 C25  N3   H25
CONECT      C32    4 C31  C    H26  H27
CONECT      F5     1 C27
CONECT      C27    4 C26  F5   F3   F4
CONECT      F3     1 C27
CONECT      F4     1 C27
CONECT      C28    3 C26  C29  H28
CONECT      N3     2 C29  C30
CONECT      O4     1 C24
CONECT      N2     3 C20  C24  C31
CONECT      C31    4 C32  N2   H29  H30
CONECT      C      4 C1   C32  H31  H32
CONECT      C21    4 C20  C22  H33  H34
CONECT      O3     2 C1   C15
CONECT      F2     1 C18
CONECT      F1     1 C18
CONECT      F      1 C18
CONECT      S      2 C16  C17
CONECT      O      1 C2
CONECT      N      3 C2   C3   C14
CONECT      N1     3 C4   C13  C5
CONECT      C5     3 N1   C10  C6
CONECT      C10    3 C9   C5   O1
CONECT      O1     2 C11  C10
CONECT      O2     2 C12  H35
CONECT      C6     3 C7   C5   H36
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C28
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 O2
CONECT      H36    1 C6
END   
HET    62T             85
HETNAM     62T {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2
HETNAM   2 62T -propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3
HETNAM   3 62T -{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]
HETNAM   4 62T methanone
FORMUL      62T    C33 H36 F6 N4 O5 S1

RESIDUE   62U     87
CONECT      CAA    4 OAX  HAA HAAA HAAB
CONECT      CAB    4 OAY  HAB HABA HABB
CONECT      CAC    4 OAZ  HAC HACA HACB
CONECT      CAD    4 CBD  HAD HADA HADB
CONECT      CAE    4 CBE  HAE HAEA HAEB
CONECT      CAF    4 CBN  HAF HAFA HAFB
CONECT      CAG    4 CBO  HAG HAGA HAGB
CONECT      NAH    3 CBC HNAH HNAA
CONECT      OAI    1 CBC
CONECT      OAJ    1 CBF
CONECT      OAK    1 CBL
CONECT      OAL    1 CBM
CONECT      OAM    2 CBQ HOAM
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAO    3 CAN  CBD  HAO
CONECT      CAP    3 CAN  CBP  HAP
CONECT      CAQ    3 CBE  CBO  HAQ
CONECT      CAR    3 CAS  CAT  HAR
CONECT      CAS    3 CAR  OBB  HAS
CONECT      CAT    3 CAR  CBG  HAT
CONECT      CAU    4 CBH  CBN  HAU HAUA
CONECT      CAV    4 CBN  CBR  HAV HAVA
CONECT      NAW    3 CBF  CBI HNAW
CONECT      OAX    2 CAA  CBJ
CONECT      OAY    2 CAB  CBP
CONECT      OAZ    2 CAC  CBR
CONECT      OBA    2 CBC  CBS
CONECT      OBB    2 CAS  CBG
CONECT      CBC    3 NAH  OAI  OBA
CONECT      CBD    3 CAD  CAO  CBF
CONECT      CBE    3 CAE  CAQ  CBS
CONECT      CBF    3 OAJ  NAW  CBD
CONECT      CBG    3 CAT  OBB  CBK
CONECT      CBH    3 CAU  CBJ  CBL
CONECT      CBI    3 NAW  CBK  CBL
CONECT      CBJ    3 OAX  CBH  CBM
CONECT      CBK    3 CBG  CBI  CBM
CONECT      CBL    3 OAK  CBH  CBI
CONECT      CBM    3 OAL  CBJ  CBK
CONECT      CBN    4 CAF  CAU  CAV  HBN
CONECT      CBO    4 CAG  CAQ  CBQ  HBO
CONECT      CBP    4 CAP  OAY  CBS  HBP
CONECT      CBQ    4 OAM  CBO  CBR  HBQ
CONECT      CBR    4 CAV  OAZ  CBQ  HBR
CONECT      CBS    4 OBA  CBE  CBP  HBS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HBO    1 CBO
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT     HOAM    1 OAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAW    1 NAW
CONECT      HBN    1 CBN
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
END   
HET    62U             87
HETNAM     62U (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-
HETNAM   2 62U trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-tri
HETNAM   3 62U oxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carba
HETNAM   4 62U mate
FORMUL      62U    C33 H42 N2 O10

RESIDUE   62V     35
CONECT      CAQ    3 CAR  CAP  H1
CONECT      CAR    3 CAQ  CAS  H2
CONECT      CAS    3 CAR CLAV  CAT
CONECT     CLAV    1 CAS
CONECT      CAT    3 CAS  CAU  H3
CONECT      CAU    3 CAT  CAP  H4
CONECT      CAP    3 CAQ  CAU  CAG
CONECT      CAG    3 CAP  NAH  CAE
CONECT      NAH    2 CAG  CAI
CONECT      CAI    4 NAH  CAJ  H5   H6
CONECT      CAJ    3 CAI  OAL  CAK
CONECT      OAL    2 CAJ  NAM
CONECT      NAM    2 OAL  CAN
CONECT      CAN    3 NAM  CAO  CAK
CONECT      CAO    4 CAN  H7   H8   H9
CONECT      CAK    3 CAJ  CAN  CAF
CONECT      CAF    3 CAK  CAE  CAA
CONECT      CAE    3 CAG  CAF  CAD
CONECT      CAD    3 CAE  CAC  H10
CONECT      CAC    3 CAD  CAB  H11
CONECT      CAB    3 CAC  CAA  H12
CONECT      CAA    3 CAF  CAB  H13
CONECT      H1     1 CAQ
CONECT      H2     1 CAR
CONECT      H3     1 CAT
CONECT      H4     1 CAU
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAD
CONECT      H11    1 CAC
CONECT      H12    1 CAB
CONECT      H13    1 CAA
END   
HET    62V             35
HETNAM     62V 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]be
HETNAM   2 62V nzazepine
FORMUL      62V    C18 H13 Cl1 N2 O1

RESIDUE   62W     26
CONECT      OAA    2 CAG  H1
CONECT      CAG    4 OAA  CAI  H2   H3
CONECT      CAI    4 CAG  OAC  CAK  H4
CONECT      OAC    2 CAI  H5
CONECT      CAK    4 CAI  OAE  CAL  H6
CONECT      OAE    2 CAK  H7
CONECT      CAL    4 CAK  OAF  CAJ  H8
CONECT      OAF    2 CAL  H9
CONECT      CAJ    4 CAL  OAD  CAH  H10
CONECT      OAD    2 CAJ  H11
CONECT      CAH    4 CAJ  OAB  H12  H13
CONECT      OAB    2 CAH  H14
CONECT      H1     1 OAA
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 OAC
CONECT      H6     1 CAK
CONECT      H7     1 OAE
CONECT      H8     1 CAL
CONECT      H9     1 OAF
CONECT      H10    1 CAJ
CONECT      H11    1 OAD
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 OAB
END   
HET    62W             26
HETSYN     62W L-sorbitol; D-gulitol
HETNAM     62W L-glucitol
FORMUL      62W    C6 H14 O6

RESIDUE   62X     64
CONECT      C4     4 C5   N2   H1   H33
CONECT      C5     4 C4   C6   H2   H34
CONECT      C6     4 C5   N7   H3   H4
CONECT      C8     4 N7   C9   H5   H6
CONECT      C10    4 C9   N11  C12  H7
CONECT      C15    4 N7   C16  H8   H9
CONECT      C21    4 C16  C19  O22  H10
CONECT      C24    3 N23  N25  H11
CONECT      C26    3 N25  C27  C32
CONECT      C1     4 N2   H12  H13  H14
CONECT      N2     3 C4   C1   C3
CONECT      C3     4 N2   H15  H16  H17
CONECT      N7     3 C6   C8   C15
CONECT      C9     4 C8   C10  H19  H20
CONECT      N11    3 C10  H21  H22
CONECT      C12    3 C10  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H24
CONECT      C16    4 C15  C21  O17  H25
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  N23  H26
CONECT      C19    4 C21  C18  O20  H27
CONECT      O20    2 C19  H28
CONECT      O22    2 C21  H29
CONECT      N23    3 C24  C18  C32
CONECT      N25    2 C24  C26
CONECT      C27    3 C26  N28  N29
CONECT      N28    3 C27  H30  H31
CONECT      N29    2 C27  C30
CONECT      C30    3 N29  N31  H32
CONECT      N31    2 C30  C32
CONECT      C32    3 C26  N23  N31
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 N11
CONECT      H22    1 N11
CONECT      H24    1 O14
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 O20
CONECT      H29    1 O22
CONECT      H30    1 N28
CONECT      H31    1 N28
CONECT      H32    1 C30
CONECT      H33    1 C4
CONECT      H34    1 C5
END   
HET    62X             64
HETNAM     62X 5'-{[(3S)-3-amino-3-carboxypropyl][3-(dimethylamino)pro
HETNAM   2 62X pyl]amino}-5'-deoxyadenosine
FORMUL      62X    C19 H32 N8 O5

RESIDUE   62Y     27
CONECT      CAB    3 CAC  CAG  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  P
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAB  CAF  HAG
CONECT      OAH    1 P
CONECT      OAI    2 P    HAI
CONECT      OAK    2 CAL  P
CONECT      CAL    3 OAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  BR
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      P      4 CAD  OAH  OAI  OAK
CONECT      BR     1 CAP
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
xxCONECT      HAI    1 OAI
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
END   
HET    62Y             27
HETNAM     62Y 3-bromophenyl hydrogen (S)-phenylphosphonate
FORMUL      62Y    C12 H10 Br1 O3 P1

RESIDUE   630     54
CONECT      N1     3 C2   C25  H1
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   O12
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   N8
CONECT      C10    3 C5   C9   CL1
CONECT      C13    4 O12  C14  H2   H3
CONECT      C15    4 C14  C16  O23  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  H7   H8   H9
CONECT      C24    4 O23  H10  H11  H12
CONECT      C26    3 C25  N27  H13
CONECT      C2     3 N1   N3   N7
CONECT      N7     2 C6   C2
CONECT      N8     3 C6   C9   H14
CONECT      C9     3 C10  N8   H15
CONECT      CL1    1 C10
CONECT      O12    2 C4   C13
CONECT      C14    4 C13  C15  C18  H16
CONECT      C16    4 C15  N17  H17  H18
CONECT      N17    3 C16  C18  C19
CONECT      C18    4 C14  N17  H19  H20
CONECT      C19    3 C20  N17  O22
CONECT      O22    1 C19
CONECT      O23    2 C15  C24
CONECT      C25    3 N1   C26  C29
CONECT      N27    3 C26  N28  C30
CONECT      N28    2 N27  C29
CONECT      C29    3 C25  N28  H21
CONECT      C30    4 N27  H22  H23  H24
CONECT      H1     1 N1
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 N8
CONECT      H15    1 C9
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C30
END   
HET    630             54
HETSYN     630 Bound form of PF-06459988; 1-{(3R,4R)-3-[({5-chloro-2-[
HETSYN   2 630 (1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrim
HETSYN   3 630 idin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-e
HETSYN   4 630 n-1-one
HETNAM     630 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)a
HETNAM   2 630 mino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-met
HETNAM   3 630 hoxypyrrolidin-1-yl}propan-1-one
FORMUL      630    C19 H24 Cl N7 O3

RESIDUE   631     63
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C35
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  N07  C34
CONECT      N07    3 C06  C08  H6
CONECT      C08    3 N07  O09  C10
CONECT      O09    1 C08
CONECT      C10    4 C08  C11  C12  C34
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C10  C11  C13  H9
CONECT      C13    3 C12  C14  C33
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  C32
CONECT      C17    3 C16  C18  N30
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  C28
CONECT      C24    4 C23  N25  H16  H17
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25  H19  H20  H21
CONECT      C27    4 N25  H22  H23  H24
CONECT      C28    3 C23  C29  H25
CONECT      C29    3 C20  C28  H26
CONECT      N30    3 C17  N31  H27
CONECT      N31    2 N30  C32
CONECT      C32    3 C16  N31  C33
CONECT      C33    3 C13  C32  H28
CONECT      C34    3 C06  C10  C35
CONECT      C35    3 C03  C34  H29
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 N07
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 N30
CONECT      H28    1 C33
CONECT      H29    1 C35
END   
HET    631             63
HETNAM     631 (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}et
HETNAM   2 631 henyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,
HETNAM   3 631 3'-indol]-2'(1'H)-one
FORMUL      631    C29 H28 N4 O2

RESIDUE   632     64
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N5   C6   HY
CONECT      CZ     3 CX   N33  S36
CONECT      OX     1 CX
CONECT      N5     3 CY   C13  HN5
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      C13    3 N5   O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N28 H151 H152
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  S31
CONECT      N28    3 C15  C27  C29
CONECT      C29    3 C24  N28  O30
CONECT      O30    1 C29
CONECT      S31    2 C27  C32
CONECT      C32    4 S31 H321 H322 H323
CONECT      N33    2 CZ   C34
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34  S36  H35
CONECT      S36    2 CZ   C35
CONECT      HY     1 CY
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    632             64
HETNAM     632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-
HETNAM   2 632 YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETA
HETNAM   3 632 MIDE
FORMUL      632    C23 H28 N8 O3 S2

RESIDUE   633     64
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   N6   N7
CONECT      C8     3 N7   C9   H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  N17
CONECT      C20    4 C19  H3   H4   H5
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C25  C27  N29
CONECT      C28    3 C23  C27  H7
CONECT      C1     3 N2   N6   N22
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   O10
CONECT      N6     2 C5   C1
CONECT      N7     3 C5   C8   H8
CONECT      C9     3 C4   C8   H9
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  C11  H12
CONECT      N17    3 C15  C18  H13
CONECT      C18    3 N17  C19  O21
CONECT      C19    4 C20  C18  H14  H15
CONECT      O21    1 C18
CONECT      N22    3 C1   C23  H16
CONECT      C23    3 C24  C28  N22
CONECT      C25    3 C24  C26  H17
CONECT      C27    3 C26  C28  H18
CONECT      N29    3 C26  C30  C34
CONECT      C30    4 N29  C31  H19  H20
CONECT      C31    4 C30  N32  H21  H22
CONECT      N32    3 C31  C33  C35
CONECT      C33    4 N32  C34  H24  H25
CONECT      C34    4 N29  C33  H26  H27
CONECT      C35    4 N32  H28  H29  H30
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 N7
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 N17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 N22
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
END   
HET    633             64
HETSYN     633 Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phen
HETSYN   2 633 yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}pr
HETSYN   3 633 op-2-enamide
HETNAM     633 N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-p
HETNAM   2 633 yrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
FORMUL      633    C26 H29 N7 O2

RESIDUE   634     47
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   N6   N7
CONECT      C8     3 N7   C9   H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  N17
CONECT      C20    4 C21  C18  H3   H4
CONECT      C21    4 C20  H5   H6   H7
CONECT      C24    3 C23  N25  H8
CONECT      C28    4 N25  H9   H10  H11
CONECT      C1     3 N2   N6   N22
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   O10
CONECT      N6     2 C5   C1
CONECT      N7     3 C5   C8   H12
CONECT      C9     3 C4   C8   H13
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  H15
CONECT      C16    3 C15  C11  H16
CONECT      N17    3 C15  C18  H17
CONECT      C18    3 C20  N17  O19
CONECT      O19    1 C18
CONECT      N22    3 C1   C23  H18
CONECT      C23    3 C24  N22  C27
CONECT      N25    3 C24  C28  N26
CONECT      N26    2 N25  C27
CONECT      C27    3 C23  N26  H19
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 N7
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT      H18    1 N22
CONECT      H19    1 C27
END   
HET    634             47
HETSYN     634 Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino
HETSYN   2 634 ]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-ena
HETSYN   3 634 mide
HETNAM     634 N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2
HETNAM   2 634 ,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
FORMUL      634    C19 H19 N7 O2

RESIDUE   635     79
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C15
CONECT      N1     3 C6   C7   C19
CONECT      O1     2 C2   C4
CONECT      C2     4 C1   O1   C3   H2
CONECT      N2     3 C10  C11  HN2
CONECT      O2     1 C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C28  C29  C32
CONECT      O3     1 C19
CONECT      C4     3 O1   O2   C5
CONECT      O4     2 C23  C26
CONECT      C5     3 C4   C6   C10
CONECT      O5     2 C30  C31
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   C17  C18
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 N2   C5   C9
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C9   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 F1   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C8   H17 H17A H17B
CONECT      C18    4 C8   H18 H18A H18B
CONECT      C19    3 N1   O3   C20
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 O4   C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    4 O4   C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 N3   C27  H28 H28A
CONECT      C29    4 N3   C30  H29 H29A
CONECT      C30    4 O5   C29  H30 H30A
CONECT      C31    4 O5   C32  H31 H31A
CONECT      C32    4 N3   C31  H32 H32A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    635             79
HETNAM     635 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-
HETNAM   2 635 4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[
HETNAM   3 635 4,5-b]indole-5-carboxylate
FORMUL      635    C32 H38 F1 N3 O5

RESIDUE   636     36
CONECT      OX1    2 CX0  H1
CONECT      CX0    3 OX1  OX2  CX1
CONECT      OX2    1 CX0
CONECT      CX1    3 CX0  CX6  CX2
CONECT      CX6    3 CX1  CX5  H2
CONECT      CX5    3 CX6  CX4  H3
CONECT      CX4    3 CX5  CX3  H4
CONECT      CX3    3 CX4  C3   CX2
CONECT      C3     4 CX3  H5   H6   H7
CONECT      CX2    3 CX1  CX3  N1
CONECT      N1     3 CX2  CY1  H8
CONECT      CY1    3 N1   CY2  CY6
CONECT      CY2    3 CY1  CY0  CY3
CONECT      CY0    3 CY2  OY1  OY2
CONECT      OY1    1 CY0
CONECT      OY2    2 CY0  H9
CONECT      CY6    3 CY1  CY5  H10
CONECT      CY5    3 CY6  C5   CY4
CONECT      C5     4 CY5  H11  H12  H13
CONECT      CY4    3 CY5  CY3  H14
CONECT      CY3    3 CY2  CY4  H15
CONECT      H1     1 OX1
CONECT      H2     1 CX6
CONECT      H3     1 CX5
CONECT      H4     1 CX4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N1
CONECT      H9     1 OY2
CONECT      H10    1 CY6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 CY4
CONECT      H15    1 CY3
END   
HET    636             36
HETNAM     636 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic aci
HETNAM   2 636 d
FORMUL      636    C16 H15 N1 O4

RESIDUE   637     62
CONECT      C1     4 C2   N10  O13  H1
CONECT      C2     4 C1   O3   C4   H2
CONECT      O3     2 C2   HO3
CONECT      C4     4 C2   O5   C6   H4
CONECT      O5     2 C4   HO5
CONECT      C6     4 C4   O13  C14  H6
CONECT      C7     4 C35  H7   H7A  H7B
CONECT      N8     2 C9   C12
CONECT      C9     3 N8   N10  H9
CONECT      N10    3 C1   C9   C11
CONECT      C11    3 N10  C12  N40
CONECT      C12    3 N8   C11  C35
CONECT      O13    2 C1   C6
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C31
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C22  C33  H23
CONECT      C24    3 C22  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C29  H26
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  F30
CONECT      F30    1 C29
CONECT      C31    3 C20  O32  C33
CONECT      O32    2 C31 HO32
CONECT      C33    3 C23  C31  O34
CONECT      O34    2 C33 HO34
CONECT      C35    3 C7   C12  N38
CONECT      N38    2 C35  C39
CONECT      C39    3 N38  N40  H39
CONECT      N40    2 C11  C39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO32    1 O32
CONECT     HO34    1 O34
CONECT      H39    1 C39
END   
HET    637             62
HETNAM     637 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-
HETNAM   2 637 9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-di
HETNAM   3 637 hydroxy-benzamide
FORMUL      637    C26 H24 F1 N5 O6

RESIDUE   638     92
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7  H71A  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 C29  N27  H28
CONECT      C29    3 C28  S29  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C76    3 C72  N76  O76
CONECT      C77    3 N76  N77  S79
CONECT      C78    3 C79  N77  H78
CONECT      C79    3 C78  S79  H79
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N27    2 C27  C28
CONECT      N76    3 C76  C77  HN7
CONECT      N77    2 C77  C78
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      O76    1 C76
CONECT      S29    2 C27  C29
CONECT      S79    2 C77  C79
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      HN6    1 N26
CONECT      HN7    1 N76
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    638             92
HETSYN     638 XV638
HETNAM     638 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-
HETNAM   2 638 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-
HETNAM   3 638 1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]
FORMUL      638    C41 H38 N6 O5 S2

RESIDUE   639     47
CONECT      CBD    3 NAV  CAI  CAH
CONECT      CBC    3 CAK  CBH  CAC
CONECT      NAW    3 CBF  CBH  H1
CONECT      CAG    3 CAI  CBA  H2
CONECT      CAK    3 CBC  CAZ  CCA
CONECT      NAT    2 CBE  CBG
CONECT      CBE    3 NAT  NAS  NAV
CONECT      CAZ    3 CAK  CAJ  CAA
CONECT      NAS    2 CBE  CBF
CONECT      CBF    3 NAW  NAS  NAU
CONECT      CAJ    3 CAZ  CBB  H3
CONECT      NAV    3 CBD  CBE  H4
CONECT      NAU    2 CBF  CBG
CONECT      CBB    3 CAJ  CBH  CAB
CONECT      NAD    1 CAE
CONECT      CBG    3 NAT  NAU  H5
CONECT      CBH    3 CBC  NAW  CBB
CONECT      NAB    1 CCD
CONECT      CCA    3 CAK  CCB  H6
CONECT      CCB    3 CCA  CCC  H7
CONECT      CCC    3 CCB  CAA  CCD
CONECT      CAA    3 CAZ  CCC  H8
CONECT      CCD    2 NAB  CCC
CONECT      CAB    4 CBB  H9   H10  H11
CONECT      CAC    4 CBC  H12  H13  H14
CONECT      CAI    3 CBD  CAG  H15
CONECT      CBA    3 CAG  CAF  CAE
CONECT      CAH    3 CBD  CAF  H16
CONECT      CAF    3 CBA  CAH  H17
CONECT      CAE    2 NAD  CBA
CONECT      H1     1 NAW
CONECT      H2     1 CAG
CONECT      H3     1 CAJ
CONECT      H4     1 NAV
CONECT      H5     1 CBG
CONECT      H6     1 CCA
CONECT      H7     1 CCB
CONECT      H8     1 CAA
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAI
CONECT      H16    1 CAH
CONECT      H17    1 CAF
END   
HET    639             47
HETNAM     639 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-
HETNAM   2 639 5,7- dimethyl-2-naphthonitrile
FORMUL      639    C23 H17 N7

RESIDUE   63A     53
CONECT      N3     3 C4   C10  C2
CONECT      C4     4 N3   C5   H1   H2
CONECT      C5     4 C4   C6   C1   H3
CONECT      C6     4 C5   F7   F8   F9
CONECT      C10    3 N3   C11  O13
CONECT      C20    3 C21  N19  N24
CONECT      C21    3 C20  C22  C16
CONECT      C22    3 C21  C23  H4
CONECT      C26    3 N25  C27  C30
CONECT      C1     4 C5   C2   C14  H5
CONECT      C2     4 N3   C1   H6   H7
CONECT      F7     1 C6
CONECT      F8     1 C6
CONECT      F9     1 C6
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C11  H10  H11  H12
CONECT      O13    1 C10
CONECT      C14    4 C1   O15  H13  H14
CONECT      O15    2 C14  C16
CONECT      C16    3 C21  O15  N17
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  N25
CONECT      N19    2 C20  C18
CONECT      C23    3 C22  N24  H15
CONECT      N24    3 C20  C23  H16
CONECT      N25    3 C26  C18  H17
CONECT      C27    3 C26  N28  H18
CONECT      N28    3 C27  N29  C31
CONECT      N29    2 N28  C30
CONECT      C30    3 C26  N29  H19
CONECT      C31    4 N28  H20  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C22
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C23
CONECT      H16    1 N24
CONECT      H17    1 N25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
END   
HET    63A             53
HETSYN     63A Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4
HETSYN   2 63A -yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-
HETSYN   3 63A 4-(trifluoromethyl)pyrro lidin-1-yl]prop-2-en-1-one
HETNAM     63A 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-
HETNAM   2 63A pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluorome
HETNAM   3 63A thyl)pyrr olidin-1-yl]propan-1-one
FORMUL      63A    C19 H22 F3 N7 O2

RESIDUE   63B     45
CONECT      N1     3 C1   C2   N2
CONECT      N3     2 C1   N4
CONECT      C4     3 C6   C7   N2
CONECT      C5     3 C8   S1   C9
CONECT      C6     3 C4   C3   H1
CONECT      C7     3 C4   C10  C11
CONECT      C8     3 C5   C12  H2
CONECT      C10    3 C7   C14  H3
CONECT      C13    3 C9   C16  H4
CONECT      C15    3 C17  C11  H5
CONECT      C17    3 C15  C14  F
CONECT      C20    4 O1   H6   H7   H8
CONECT      C1     3 N1   N3   S1
CONECT      C2     3 N1   N4   C3
CONECT      N2     2 N1   C4
CONECT      S1     2 C5   C1
CONECT      N4     2 N3   C2
CONECT      C3     3 C6   C2   H9
CONECT      C9     3 C5   C13  H10
CONECT      C11    3 C7   C15  H11
CONECT      C12    3 C8   C16  N5
CONECT      C14    3 C10  C17  H12
CONECT      C16    3 C13  C12  N6
CONECT      N5     3 C12  C18  H13
CONECT      N6     2 C16  C18
CONECT      C18    3 N5   N6   N7
CONECT      F      1 C17
CONECT      N7     3 C18  C19  H15
CONECT      C19    3 N7   O1   O2
CONECT      O1     2 C20  C19
CONECT      O2     1 C19
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 N5
CONECT      H15    1 N7
END   
HET    63B             45
HETNAM     63B methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyr
HETNAM   2 63B idazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
FORMUL      63B    C20 H14 F1 N7 O2 S1

RESIDUE   63C     62
CONECT      C2     4 C3   C5   C9   H2
CONECT      C3     4 C2   C7   C8   H3
CONECT      N4     3 C8   C9   C1
CONECT      C5     3 C2   N12  O20
CONECT      N6     3 C10  C11  C19
CONECT      C7     3 C3   N14  O21
CONECT      C8     4 C3   N4  H81C H82C
CONECT      C9     4 C2   N4  H91C H92C
CONECT      C10    3 N6   C22  O23
CONECT      C11    3 N6   C13  C24
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C28  H14
CONECT      C15    3 N12  C16  C25
CONECT      C16    3 C13  C15  F30
CONECT      C19    3 N6   C26  H19
CONECT      O20    1 C5
CONECT      O21    1 C7
CONECT      C22    3 C10  C27  H22
CONECT      O23    1 C10
CONECT      C24    3 C11  C25  H24
CONECT      C25    3 C15  C24  H25
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N14  C33  C34
CONECT      F30    1 C16
CONECT      C31    3 C35  C36  CL
CONECT      C33    3 C28  C36  H33
CONECT      C34    3 C28  C35  H34
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C31  C33  H36
CONECT      C1     4 N4   C40 H11C H12C
CONECT      CL     1 C31
CONECT      C40    3 C1   O41  N42
CONECT      O41    1 C40
CONECT      N42    3 C40  C43  H42
CONECT      C43    4 N42  H50  H51  H52
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H42    1 N42
CONECT      H50    1 C43
CONECT      H51    1 C43
CONECT      H52    1 C43
END   
HET    63C             62
HETNAM     63C (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBO
HETNAM   2 63C XYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(
HETNAM   3 63C 2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      63C    C26 H25 Cl1 F1 N5 O4

RESIDUE   63D     66
CONECT      OAC    1 CAZ
CONECT      CAZ    3 OAC  OAF  CBF
CONECT      OAF    2 CAZ  H1
CONECT      CBF    3 CAZ  CAM  CBE
CONECT      CAM    3 CBF  CBG  H2
CONECT      CBG    3 CAM  SBH  CBD
CONECT      SBH    4 CBG  OAD  OAE  NAB
CONECT      OAD    1 SBH
CONECT      OAE    1 SBH
CONECT      NAB    3 SBH  H3   H4
CONECT      CBD    3 CBG  CL1  CAL
CONECT      CL1    1 CBD
CONECT      CAL    3 CBD  CBE  H5
CONECT      CBE    3 CBF  CAL  OAY
CONECT      OAY    2 CBE  CAW
CONECT      CAW    4 OAY  CBB  H6   H7
CONECT      CBB    3 CAW  CAK  CAI
CONECT      CAK    3 CBB  CBC  H8
CONECT      CAI    3 CBB  CBA  H9
CONECT      CBA    3 CAI  OAG  CAJ
CONECT      OAG    2 CBA  H10
CONECT      CAJ    3 CBA  CBC  H11
CONECT      CBC    3 CAK  CAJ  OAX
CONECT      OAX    2 CBC  CAV
CONECT      CAV    4 OAX  CAU  H12  H13
CONECT      CAU    4 CAV  CAT  H14  H15
CONECT      CAT    4 CAU  CAS  H16  H17
CONECT      CAS    4 CAT  CAR  H18  H19
CONECT      CAR    4 CAS  CAQ  H20  H21
CONECT      CAQ    4 CAR  CAP  H22  H23
CONECT      CAP    4 CAQ  CAO  H24  H25
CONECT      CAO    4 CAP  CAN  H26  H27
CONECT      CAN    4 CAO  CAA  H28  H29
CONECT      CAA    4 CAN  H30  H31  H32
CONECT      H1     1 OAF
CONECT      H2     1 CAM
CONECT      H3     1 NAB
CONECT      H4     1 NAB
CONECT      H5     1 CAL
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAK
CONECT      H9     1 CAI
CONECT      H10    1 OAG
CONECT      H11    1 CAJ
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 CAN
CONECT      H29    1 CAN
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CAA
END   
HET    63D             66
HETNAM     63D 4-chloro-2-{[3-(decyloxy)-5-hydroxybenzyl]oxy}-5-sulfam
HETNAM   2 63D oylbenzoic acid
FORMUL      63D    C24 H32 Cl1 N1 O7 S1

RESIDUE   63E     37
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      C8     3 C9   N7   H3
CONECT      C9     3 C8   C10  C5
CONECT      C10    3 C9   C11  N15
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  N13  C17
CONECT      C14    3 N13  N15  N16
CONECT      C19    4 C20  C18  H5   H6
CONECT      C20    4 C19  H7   H8   H9
CONECT      N3     2 C2   C6
CONECT      C4     3 C1   C5   H10
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C8   C6   H11
CONECT      N13    2 C12  C14
CONECT      N15    2 C10  C14
CONECT      N16    3 C14  H12  H13
CONECT      C17    4 C12  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C4
CONECT      H11    1 N7
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
END   
HET    63E             37
HETNAM     63E 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-am
HETNAM   2 63E ine
FORMUL      63E    C15 H17 N5

RESIDUE   63F     73
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C7   C13  H5
CONECT      C6     3 C8   C13  H6
CONECT      C7     3 C5   C14  H7
CONECT      C8     3 C6   C14  H8
CONECT      C9     3 C10  C15  H9
CONECT      C10    3 C9   C16  H10
CONECT      C11    3 C1   C2   C26
CONECT      C12    3 C3   C4   O39
CONECT      C13    3 C5   C6   O40
CONECT      C14    3 C7   C8   S47
CONECT      C15    3 C9   C17  N29
CONECT      C16    3 C10  N30  N31
CONECT      C17    3 C15  N33  O35
CONECT      C18    3 C24  N34  O36
CONECT      C19    4 C20  C25  H19 H19A
CONECT      C20    4 C19  C25  H20 H20A
CONECT      C21    4 C22  N31  H21 H21A
CONECT      C22    4 C21  N32  H22 H22A
CONECT      C23    4 C24  N31  H23 H23A
CONECT      C24    4 C18  C23  N32  H24
CONECT      C25    4 C19  C20  N33  H25
CONECT      C26    4 C11  N34  H26 H26A
CONECT      C27    4 O39  F41  F42  F43
CONECT      C28    4 O40  F44  F45  F46
CONECT      N29    2 C15  N30
CONECT      N30    2 C16  N29
CONECT      N31    3 C16  C21  C23
CONECT      N32    3 C22  C24  S47
CONECT      N33    3 C17  C25 HN33
CONECT      N34    3 C18  C26 HN34
CONECT      O35    1 C17
CONECT      O36    1 C18
CONECT      O37    1 S47
CONECT      O38    1 S47
CONECT      O39    2 C12  C27
CONECT      O40    2 C13  C28
CONECT      F41    1 C27
CONECT      F42    1 C27
CONECT      F43    1 C27
CONECT      F44    1 C28
CONECT      F45    1 C28
CONECT      F46    1 C28
CONECT      S47    4 C14  N32  O37  O38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN33    1 N33
CONECT     HN34    1 N34
END   
HET    63F             73
HETNAM     63F N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]ca
HETNAM   2 63F rbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}pipera
HETNAM   3 63F zin-1-yl]pyridazine-3-carboxamide
FORMUL      63F    C28 H26 F6 N6 O6 S1

RESIDUE   63G     45
CONECT      O3P    2 P   HO3P
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C10    4 C11  N2   O10  H10
CONECT      C11    4 C10  C12 H111 H211
CONECT      C12    4 C11  N1  H112 H212
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C12  C2   C6
CONECT      N2     3 C10  C2   HN2
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O10    2 C10 H010
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H010    1 O10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      HN2    1 N2
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    63G             45
HETNAM     63G (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran
HETNAM   2 63G osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-
HETNAM   3 63G 10(3H)-one
FORMUL      63G    C13 H18 N5 O8 P1

RESIDUE   63H     45
CONECT      O3P    2 P   HO3P
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C10    4 C11  N2   O10  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N1   H12 H12A
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C12  C2   C6
CONECT      N2     3 C10  C2   HN2
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O10    2 C10 HO10
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HN2    1 N2
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    63H             45
HETNAM     63H (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran
HETNAM   2 63H osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-
HETNAM   3 63H 10(3H)-one
FORMUL      63H    C13 H18 N5 O8 P1

RESIDUE   63I     60
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C8   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   N2   H6   H7
CONECT      C8     4 C5   C9   O10  C11
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C14  N16  H9
CONECT      C17    3 N16  N18  C31
CONECT      C20    3 C21  C19  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  N26
CONECT      C24    3 C19  C23  F25
CONECT      C28    3 C27  C29  H12
CONECT      C1     4 N2   H13  H14  H15
CONECT      N2     3 C7   C1   C3
CONECT      C3     4 C4   N2   H17  H18
CONECT      C9     4 C8   H19  H20  H21
CONECT      O10    2 C8   H22
CONECT      C11    3 C8   C12  N33
CONECT      C12    3 C13  C11  H23
CONECT      C14    3 C13  C15  C32
CONECT      N16    2 C15  C17
CONECT      N18    3 C17  C19  H24
CONECT      C19    3 C20  C24  N18
CONECT      C23    3 C22  C24  H25
CONECT      F25    1 C24
CONECT      N26    3 C22  C27  N30
CONECT      C27    3 C28  N26  H26
CONECT      C29    3 C28  N30  H27
CONECT      N30    2 N26  C29
CONECT      C31    3 C17  C32  H28
CONECT      C32    3 C14  C31  N33
CONECT      N33    2 C11  C32
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C28
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 O10
CONECT      H23    1 C12
CONECT      H24    1 N18
CONECT      H25    1 C23
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C31
END   
HET    63I             60
HETNAM     63I (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,
HETNAM   2 63I 6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
FORMUL      63I    C25 H27 F1 N6 O1

RESIDUE   63J     64
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  N16  H4
CONECT      C20    3 C21  C19  N40
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C26    4 C25  C27  H7   H8
CONECT      C28    3 C27  C29  H9
CONECT      C01    4 C02  C19  H10  H11
CONECT      C02    4 C01  C03  H12  H13
CONECT      C03    4 C02  C04  H14  H15
CONECT      C04    3 C03  N05  S18
CONECT      N05    2 C04  N06
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  N08  S18
CONECT      N08    3 C07  C09  H16
CONECT      C09    3 C10  N08  O17
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C15  H18
CONECT      N16    2 C15  C11
CONECT      O17    1 C09
CONECT      S18    2 C04  C07
CONECT      C19    4 C20  C01  H19  H20
CONECT      C23    3 C22  N24  N39
CONECT      N24    3 C23  C25  H21
CONECT      C25    3 C26  N24  O38
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C29  C31  H23
CONECT      C31    3 C30  C32  O33
CONECT      C32    3 C27  C31  H24
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      O38    1 C25
CONECT      N39    2 C23  N40
CONECT      N40    2 C20  N39
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 N08
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N24
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C32
END   
HET    63J             64
HETNAM     63J 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phen
HETNAM   2 63J yl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-
HETNAM   3 63J 2-yl)acetamide
FORMUL      63J    C26 H24 F3 N7 O3 S1

RESIDUE   63K     61
CONECT      C6     3 C7   C5   H1
CONECT      C10    3 C9   C5   H2
CONECT      C20    3 C19  C23  H3
CONECT      C7     3 C6   C8   H4
CONECT      C9     3 C10  C8   H5
CONECT      C19    3 C20  C18  H6
CONECT      C2     3 C1   C3   H7
CONECT      C1     3 C2   C11  H8
CONECT      C21    3 C22  C18  H9
CONECT      C5     3 C6   C10  C3
CONECT      C23    3 C20  C22  N24
CONECT      C8     3 C7   C9   F17
CONECT      C22    3 C21  C23  S26
CONECT      C18    3 C19  C21  S16
CONECT      C3     3 C2   C5   N4
CONECT      C11    3 C1   N15  N12
CONECT      C13    3 N14  N12  S16
CONECT      C25    3 N24  N27  S26
CONECT      C28    3 N27  N29  O30
CONECT      C34    4 C35  N33  H10  H11
CONECT      C38    4 C37  N33  H12  H13
CONECT      C35    4 C34  O36  H14  H15
CONECT      C37    4 C38  O36  H16  H17
CONECT      C31    4 C32  N29  H18  H19
CONECT      C32    4 C31  N33  H20  H21
CONECT      N24    2 C23  C25
CONECT      N4     2 C3   N12
CONECT      N14    2 C13  N15
CONECT      N15    2 C11  N14
CONECT      N12    3 C11  C13  N4
CONECT      N27    3 C25  C28  H22
CONECT      N29    3 C28  C31  H23
CONECT      N33    3 C34  C38  C32
CONECT      O30    1 C28
CONECT      O36    2 C35  C37
CONECT      F17    1 C8
CONECT      S26    2 C22  C25
CONECT      S16    2 C18  C13
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C19
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C21
CONECT      H10    1 C34
CONECT      H11    1 C34
CONECT      H12    1 C38
CONECT      H13    1 C38
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 N27
CONECT      H23    1 N29
END   
HET    63K             61
HETNAM     63K 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazi
HETNAM   2 63K n-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin
HETNAM   3 63K -4-yl)ethyl]urea
FORMUL      63K    C25 H23 F1 N8 O2 S2

RESIDUE   63L     23
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N6   N5
CONECT      C3     3 C1   N7   S8
CONECT      N6     3 C2   H1   H2
CONECT      C11    3 N5   N13  O14
CONECT      C12    4 S8   H3   H4   H5
CONECT      C4     3 C1   N9   O10
CONECT      N5     3 C2   C11  N7
CONECT      N7     2 C3   N5
CONECT      S8     2 C3   C12
CONECT      N9     3 C4   H6   H7
CONECT      O10    1 C4
CONECT      N13    3 C11  H8   H9
CONECT      O14    1 C11
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 N9
CONECT      H7     1 N9
CONECT      H8     1 N13
CONECT      H9     1 N13
END   
HET    63L             23
HETSYN     63L 5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid 
HETSYN   2 63L diamide
HETNAM     63L 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamid
HETNAM   2 63L e
FORMUL      63L    C6 H9 N5 O2 S1

RESIDUE   63M     45
CONECT      C4     4 C2   H1   H2   H3
CONECT      C14    3 N13  C15  N17
CONECT      C6     3 C8   N5   O7
CONECT      C8     3 C6   C9   C12
CONECT      C9     3 C8   N10  H4
CONECT      C12    3 C8   N11  N13
CONECT      C3     4 C2   H5   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C4   C3   C1   N5
CONECT      N5     3 C6   C2   H11
CONECT      O7     1 C6
CONECT      N10    2 C9   N11
CONECT      N11    3 C12  N10  C16
CONECT      N13    2 C14  C12
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 N11  C15  H13
CONECT      N17    3 C14  S18  H14
CONECT      S18    4 N17  O19  O20  C21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      C21    3 S18  C22  N25
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  N24  H16
CONECT      N24    2 C23  N25
CONECT      N25    3 C21  N24  C26
CONECT      C26    4 N25  H17  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N5
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 N17
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
END   
HET    63M             45
HETNAM     63M N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]ami
HETNAM   2 63M no}pyrazolo[1,5-a]pyrimidine-3-carboxamide
FORMUL      63M    C15 H19 N7 O3 S1

RESIDUE   63N     50
CONECT      C14    3 N13  C15  N19
CONECT      C5     3 N4   N6   H1
CONECT      C7     3 C8   C12  N6
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   N11  N13
CONECT      C12    3 C7   N11  H3
CONECT      C3     4 C2   H4   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   N4   H10
CONECT      N4     3 C5   C8   C2
CONECT      N6     2 C5   C7
CONECT      N11    2 C10  C12
CONECT      N13    3 C14  C10  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  C20
CONECT      N19    2 C14  C18
CONECT      C20    3 C18  C21  C24
CONECT      C21    3 C20  N22  H14
CONECT      N22    2 C21  N23
CONECT      N23    3 N22  C24  S25
CONECT      C24    3 C20  N23  H15
CONECT      S25    4 N23  O26  O27  C28
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      C28    4 S25  C29  C30  H16
CONECT      C29    4 C28  C30  H17  H18
CONECT      C30    4 C28  C29  H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 N13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
END   
HET    63N             50
HETNAM     63N N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin
HETNAM   2 63N -4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
FORMUL      63N    C19 H20 N8 O2 S1

RESIDUE   63O     85
CONECT      C33    4 N6   H1   H2   H3
CONECT      C32    4 N6   H4   H5   H6
CONECT      N3     3 C6   C5   H7
CONECT      C4     3 N2   C3   H8
CONECT      N2     2 C4   N1
CONECT      C7     4 C6   C8   H9   H10
CONECT      C6     4 N3   C7   C14  H11
CONECT      C9     3 C8   C10  H12
CONECT      C13    3 C8   F1   C12
CONECT      C20    3 C19  C15  H13
CONECT      C21    4 C18  C22  H14  H15
CONECT      C8     3 C7   C9   C13
CONECT      N5     3 C22  C23  H16
CONECT      C18    3 C21  C19  C17
CONECT      C16    3 C15  C17  H17
CONECT      C19    3 C20  C18  H18
CONECT      C26    4 C25  C27  H19  H20
CONECT      C1     4 N1   H21  H22  H23
CONECT      F1     1 C13
CONECT      N1     3 N2   C1   C2
CONECT      O1     1 C5
CONECT      C2     3 N1   C3   C5
CONECT      O2     1 C14
CONECT      C3     3 C4   C2   H24
CONECT      O3     1 C23
CONECT      N4     3 C14  C15  H25
CONECT      O4     1 C31
CONECT      C5     3 N3   O1   C2
CONECT      N6     3 C33  C32  C31
CONECT      C10    3 C9   C11  H26
CONECT      C11    3 C10  C12  H27
CONECT      C12    3 C13  C11  H28
CONECT      C14    3 C6   O2   N4
CONECT      C15    3 C20  C16  N4
CONECT      C17    3 C18  C16  H29
CONECT      C22    4 C21  N5   H30  H31
CONECT      C23    3 N5   O3   C24
CONECT      C24    4 C23  C25  H32  H33
CONECT      C25    4 C26  C24  C29  C30
CONECT      C27    4 C26  C28  H34  H35
CONECT      C28    4 C27  C29  H36  H37
CONECT      C29    4 C25  C28  H38  H39
CONECT      C30    4 C25  C31  H40  H41
CONECT      C31    3 O4   N6   C30
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C33
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 N3
CONECT      H8     1 C4
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C9
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 N5
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C3
CONECT      H25    1 N4
CONECT      H26    1 C10
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C17
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C30
CONECT      H41    1 C30
END   
HET    63O             85
HETNAM     63O N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}
HETNAM   2 63O acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1
HETNAM   3 63O H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide
FORMUL      63O    C33 H41 F1 N6 O4

RESIDUE   63P     88
CONECT      C36    3 C35  N5   H36
CONECT      C35    3 C36  C34  H35
CONECT      C33    3 C34  N4   O5
CONECT      C37    4 N6   H37  H38  H39
CONECT      C34    3 C35  C33  N6
CONECT      C32    3 N3   C31  O4
CONECT      N3     3 C32  C3   H33
CONECT      C4     4 C3   C5   H7   H8
CONECT      N2     3 C8   C11  H13
CONECT      C7     3 C6   C8   H10
CONECT      C6     3 C7   C5   H9
CONECT      C9     3 C8   C10  H11
CONECT      C13    4 C12  C14  H15  H14
CONECT      C20    3 C21  O3   C25
CONECT      C21    3 C20  C22  H19
CONECT      C8     3 N2   C7   C9
CONECT      N5     2 C36  N6
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C15  C17  O3
CONECT      C19    3 C18  C14  CL1
CONECT      C26    4 C23  C27  C30  C31
CONECT      C1     4 N1   H4   H3   H5
CONECT      N1     3 C1   C2   H6
CONECT      C2     3 N1   O1   C3
CONECT      O1     1 C2
CONECT      C3     4 N3   C4   C2   H1
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C9   C5   H12
CONECT      C11    3 N2   O2   C12
CONECT      O2     1 C11
CONECT      C12    4 C13  C11  N4   H2
CONECT      C14    3 C13  C19  C15
CONECT      C15    3 C16  C14  H16
CONECT      C17    3 C18  C16  H17
CONECT      CL1    1 C19
CONECT      O3     2 C20  C16
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C26  C22  C24
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C20  C24  H22
CONECT      C27    4 C26  C28  H24  H23
CONECT      C28    4 C27  C29  H26  H25
CONECT      C29    4 C28  C30  H28  H27
CONECT      C30    4 C26  C29  H29  H30
CONECT      C31    4 C32  C26  H31  H32
CONECT      O4     1 C32
CONECT      N4     3 C33  C12  H34
CONECT      O5     1 C33
CONECT      N6     3 C37  C34  N5
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H33    1 N3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H13    1 N2
CONECT      H10    1 C7
CONECT      H9     1 C6
CONECT      H11    1 C9
CONECT      H15    1 C13
CONECT      H14    1 C13
CONECT      H19    1 C21
CONECT      H18    1 C18
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C1
CONECT      H6     1 N1
CONECT      H1     1 C3
CONECT      H12    1 C10
CONECT      H2     1 C12
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H24    1 C27
CONECT      H23    1 C27
CONECT      H26    1 C28
CONECT      H25    1 C28
CONECT      H28    1 C29
CONECT      H27    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H34    1 N4
END   
HET    63P             88
HETNAM     63P (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol
HETNAM   2 63P -5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diaz
HETNAM   3 63P aspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~
HETNAM   4 63P 3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',
HETNAM   5 63P 27'-nonaene-17'-carboxamide
FORMUL      63P    C37 H39 Cl1 N6 O5

RESIDUE   63Q     77
CONECT      C33    4 N6   H31  H33  H32
CONECT      C32    3 N5   C31  H30
CONECT      N3     3 C3   C28  H27
CONECT      C4     4 C3   C5   H7   H6
CONECT      N2     3 C8   C11  H12
CONECT      C7     3 C6   C8   H9
CONECT      C6     3 C7   C5   H8
CONECT      C9     3 C8   C10  H10
CONECT      C13    4 C12  C14  H15  H14
CONECT      C20    3 C21  C16  C25
CONECT      C21    3 C20  C22  H19
CONECT      C8     3 N2   C7   C9
CONECT      N5     2 C32  N6
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C20  C15  C17
CONECT      C19    3 C18  C14  CL1
CONECT      C26    4 C24  C27  H23  H24
CONECT      C1     4 N1   H3   H4   H2
CONECT      N1     3 C1   C2   H5
CONECT      C2     3 N1   O1   C3
CONECT      O1     1 C2
CONECT      C3     4 N3   C4   C2   H1
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C9   C5   H11
CONECT      C11    3 N2   O2   C12
CONECT      O2     1 C11
CONECT      C12    4 C13  C11  N4   H13
CONECT      C14    3 C13  C19  C15
CONECT      C15    3 C16  C14  H16
CONECT      C17    3 C18  C16  H17
CONECT      CL1    1 C19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C26  C23  C25
CONECT      C25    3 C20  C24  H22
CONECT      C27    4 C26  C28  H26  H25
CONECT      C28    3 N3   C27  O3
CONECT      O3     1 C28
CONECT      N4     3 C12  C29  H28
CONECT      C29    3 N4   O4   C30
CONECT      O4     1 C29
CONECT      C30    3 C29  C31  N6
CONECT      C31    3 C32  C30  H29
CONECT      N6     3 C33  N5   C30
CONECT      H31    1 C33
CONECT      H33    1 C33
CONECT      H32    1 C33
CONECT      H30    1 C32
CONECT      H27    1 N3
CONECT      H7     1 C4
CONECT      H6     1 C4
CONECT      H12    1 N2
CONECT      H9     1 C7
CONECT      H8     1 C6
CONECT      H10    1 C9
CONECT      H15    1 C13
CONECT      H14    1 C13
CONECT      H19    1 C21
CONECT      H18    1 C18
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 N1
CONECT      H1     1 C3
CONECT      H11    1 C10
CONECT      H13    1 C12
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H26    1 C27
CONECT      H25    1 C27
CONECT      H28    1 N4
CONECT      H29    1 C31
END   
HET    63Q             77
HETNAM     63Q (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-y
HETNAM   2 63Q l)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.
HETNAM   3 63Q 2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,1
HETNAM   4 63Q 4,22,25-nonaene-20-carboxamide
FORMUL      63Q    C33 H33 Cl1 N6 O4

RESIDUE   63R     59
CONECT      CA     4 CB   N1   H1   H2
CONECT      CB     4 CA   CC   H3   H4
CONECT      CG     3 CH   CF   H5
CONECT      CD     3 CE   N1   O1
CONECT      CE     3 CD   CF   CJ
CONECT      CH     3 CG   CI   N2
CONECT      C0     4 C9   N1   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C1   NX   OX
CONECT      C3     3 C4   C8   NX
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C5   C7   H13
CONECT      C7     3 C6   C8   H14
CONECT      C8     3 C3   C7   H15
CONECT      C9     4 C0   CC   NX   H16
CONECT      CC     4 CB   C9   H17  H18
CONECT      CF     3 CG   CE   H19
CONECT      CI     3 CH   CJ   H20
CONECT      CJ     3 CE   CI   H21
CONECT      CK     4 CL   N2   H22  H23
CONECT      CL     4 CK   O2   H24  H25
CONECT      CM     4 CN   O2   H26  H27
CONECT      CN     4 CM   N2   H28  H29
CONECT      N1     3 CA   CD   C0
CONECT      N2     3 CH   CK   CN
CONECT      NX     3 C2   C3   C9
CONECT      O1     1 CD
CONECT      O2     2 CL   CM
CONECT      OX     1 C2
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 C0
CONECT      H7     1 C0
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 CC
CONECT      H18    1 CC
CONECT      H19    1 CF
CONECT      H20    1 CI
CONECT      H21    1 CJ
CONECT      H22    1 CK
CONECT      H23    1 CK
CONECT      H24    1 CL
CONECT      H25    1 CL
CONECT      H26    1 CM
CONECT      H27    1 CM
CONECT      H28    1 CN
CONECT      H29    1 CN
END   
HET    63R             59
HETNAM     63R N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperid
HETNAM   2 63R in-3-yl}-N-phenylacetamide
FORMUL      63R    C24 H29 N3 O3

RESIDUE   63T     22
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1' H2'2 H2'1
CONECT      C1'    3 O4'  C2'  O1'
CONECT      O1'    1 C1'
CONECT      P      4 O5'  O1P  O2P  O1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O1     2 P    H3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
xxCONECT      H2     1 O2P
xxCONECT      H3     1 O1
END   
HET    63T             22
HETNAM     63T [(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dih
HETNAM   2 63T ydrogen phosphate (non-preferred name)
FORMUL      63T    C5 H9 O7 P1

RESIDUE   63U     43
CONECT      OAI    1 CAH
CONECT      CAH    3 OAI  OAJ  CAD
CONECT      OAJ    2 CAH  H1
CONECT      CAD    3 CAH  NAC  CAE
CONECT      NAC    3 CAD  CB   H3
CONECT      CAE    3 CAD  CAG  CAF
CONECT      CAG    4 CAE  H6   H7   H8
CONECT      CAF    4 CAE  SAA  H9   H10
CONECT      SAA    2 CAF  CB
CONECT      CB     4 NAC  SAA  CA   H11
CONECT      CA     4 CB   C    N    H12
CONECT      C      3 CA   O    H13
CONECT      O      1 C
CONECT      N      3 CA   CAO  H14
CONECT      CAO    3 N    OAR  CAP
CONECT      OAR    1 CAO
CONECT      CAP    4 CAO  NAS  CAQ  H15
CONECT      NAS    3 CAP  H16  H17
CONECT      CAQ    3 CAP  CAT  CAX
CONECT      CAT    3 CAQ  CAU  H19
CONECT      CAU    3 CAT  CAV  H20
CONECT      CAV    3 CAU  CAW  H21
CONECT      CAW    3 CAV  CAX  H22
CONECT      CAX    3 CAQ  CAW  H23
CONECT      H1     1 OAJ
CONECT      H3     1 NAC
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CB
CONECT      H12    1 CA
CONECT      H13    1 C
CONECT      H14    1 N
CONECT      H15    1 CAP
CONECT      H16    1 NAS
CONECT      H17    1 NAS
CONECT      H19    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAV
CONECT      H22    1 CAW
CONECT      H23    1 CAX
END   
HET    63U             43
HETNAM     63U (2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-o
HETNAM   2 63U xoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxy
HETNAM   3 63U lic acid
FORMUL      63U    C16 H19 N3 O4 S1

RESIDUE   63V     36
CONECT      OAU    1 CAK
CONECT      CAK    3 OAU  OAV  CAD
CONECT      OAV    2 CAK  H1
CONECT      CAD    3 CAK  NAC  CAE
CONECT      NAC    2 CAD  CB
CONECT      CAE    3 CAD  CAJ  CAF
CONECT      CAJ    3 CAE  H6   H7
CONECT      CAF    4 CAE  SAA  H9   H10
CONECT      SAA    2 CAF  CB
CONECT      CB     4 NAC  SAA  CA   H11
CONECT      CA     4 CB   C    N    H12
CONECT      C      3 CA   O    H13
CONECT      O      1 C
CONECT      N      3 CA   CAM  H14
CONECT      CAM    3 N    OAO  CAN
CONECT      OAO    1 CAM
CONECT      CAN    4 CAM  CAP  H15  H16
CONECT      CAP    3 CAN  SAT  CAQ
CONECT      SAT    2 CAP  CAS
CONECT      CAS    3 SAT  CAR  H17
CONECT      CAR    3 CAS  CAQ  H18
CONECT      CAQ    3 CAP  CAR  H19
CONECT      H1     1 OAV
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CB
CONECT      H12    1 CA
CONECT      H13    1 C
CONECT      H14    1 N
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAQ
END   
HET    63V             36
HETNAM     63V (2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacety
HETNAM   2 63V l)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic
HETNAM   3 63V  acid
FORMUL      63V    C14 H14 N2 O4 S2

RESIDUE   63W     34
CONECT      C4     3 C5   N3   SAN
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAR  H1   H2   H3
CONECT      CAR    3 C5   CAA  CAT
CONECT      NAC    3 C6   H4   H5
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2   H6   H7
CONECT      SAN    2 C4   CAT
CONECT      CAT    3 CAR  SAN  SAM
CONECT      SAM    2 CAT  CAP
CONECT      CAP    3 SAM  CAG  CAH
CONECT      CAG    3 CAP  CAI  H8
CONECT      CAI    3 CAG  CAS  H9
CONECT      CAS    3 CAI  CAW  CAJ
CONECT      CAW    4 CAS  FAE  FAF  FAD
CONECT      FAE    1 CAW
CONECT      FAF    1 CAW
CONECT      FAD    1 CAW
CONECT      CAJ    3 CAS  CAH  H10
CONECT      CAH    3 CAP  CAJ  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAC
CONECT      H5     1 NAC
CONECT      H6     1 NAB
CONECT      H7     1 NAB
CONECT      H8     1 CAG
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
END   
HET    63W             34
HETNAM     63W 5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[
HETNAM   2 63W 2,3-d]pyrimidine-2,4-diamine
FORMUL      63W    C14 H11 F3 N4 S2

RESIDUE   63X     42
CONECT      C15    3 C14  C16  O19
CONECT      C14    3 C15  C13  H1
CONECT      C20    4 O18  H2   H3   H4
CONECT      C6     3 C7   C11  C4
CONECT      C9     3 C10  C8   O18
CONECT      C3     3 C5   C22  O1
CONECT      C10    3 C9   C11  H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C5     3 C3   C12  C4
CONECT      C12    3 C5   C13  C17
CONECT      C11    3 C6   C10  H8
CONECT      C16    3 C15  C17  H9
CONECT      C22    4 C3   C23  H10  H11
CONECT      O1     2 C3   N2
CONECT      N2     2 O1   C4
CONECT      C4     3 C6   C5   N2
CONECT      C13    3 C14  C12  H12
CONECT      C17    3 C12  C16  H13
CONECT      O18    2 C20  C9
CONECT      O19    2 C15  C21
CONECT      C21    4 O19  H14  H15  H16
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H17
CONECT      O25    1 C23
CONECT      H1     1 C14
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C10
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C16
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C13
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 O24
END   
HET    63X             42
HETSYN     63X [3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
HETNAM     63X Mofezolac
FORMUL      63X    C19 H17 N1 O5

RESIDUE   63Y     31
CONECT      C4     3 C5   N3   SAL
CONECT      C5     3 C4   C6   CAP
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAF    1 CAS
CONECT      CAS    3 FAF  CAR  CAQ
CONECT      CAR    3 CAS  FAE  CAN
CONECT      FAE    1 CAR
CONECT      CAN    3 CAR  FAD  CAG
CONECT      FAD    1 CAN
CONECT      CAG    3 CAN  CAH  H1
CONECT      CAH    3 CAG  CAQ  H2
CONECT      CAQ    3 CAS  CAH  SAK
CONECT      SAK    2 CAQ  CAT
CONECT      CAT    3 SAK  SAL  CAP
CONECT      SAL    2 C4   CAT
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2   H3   H4
CONECT      NAC    3 C6   H5   H6
CONECT      CAP    3 C5   CAT  CAA
CONECT      CAA    4 CAP  H7   H8   H9
CONECT      H1     1 CAG
CONECT      H2     1 CAH
CONECT      H3     1 NAB
CONECT      H4     1 NAB
CONECT      H5     1 NAC
CONECT      H6     1 NAC
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
END   
HET    63Y             31
HETNAM     63Y 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-
HETNAM   2 63Y d]pyrimidine-2,4-diamine
FORMUL      63Y    C13 H9 F3 N4 S2

RESIDUE   63Z     25
CONECT      N1     2 N    N2
CONECT      C2     4 C1   F    F1   F2
CONECT      C4     3 C8   N    C3
CONECT      C5     3 C6   C7   N2
CONECT      C6     4 C5   O    H1   H2
CONECT      C8     3 C4   C9   H3
CONECT      C9     3 C8   C    H4
CONECT      N      3 N1   C4   C7
CONECT      C      3 C9   C1   CL
CONECT      O      2 C6   H5
CONECT      C1     3 C2   C    C3
CONECT      C3     3 C4   C1   H6
CONECT      C7     3 C5   N    H7
CONECT      F      1 C2
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      N2     2 N1   C5
CONECT      CL     1 C
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 O
CONECT      H6     1 C3
CONECT      H7     1 C7
END   
HET    63Z             25
HETSYN     63Z (1-(4-Chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazo
HETSYN   2 63Z l-4-yl)methanol
HETNAM     63Z [1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazo
HETNAM   2 63Z l-4-yl]methanol
FORMUL      63Z    C10 H7 Cl F3 N3 O

RESIDUE   640     51
CONECT      OAD    2 CAU  HAD
CONECT      CAU    3 OAD  OAG  CAH
CONECT      OAG    1 CAU
CONECT      CAH    3 CAU  CAI  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAV    3 CAI  OAE  NAS
CONECT      OAE    1 CAV
CONECT      NAS    3 CAV  NAT  HAS
CONECT      NAT    3 NAS  CAW  HAT
CONECT      CAW    3 NAT  OAF  CBA
CONECT      OAF    1 CAW
CONECT      CBA    3 CAW  CAP  CAZ
CONECT      CAP    3 CBA  NAR  HAP
CONECT      NAR    2 CAP  CAJ
CONECT      CAJ    3 NAR  CAM  HAJ
CONECT      CAM    3 CAJ  CAZ  HAM
CONECT      CAZ    3 CBA  CAM  CAQ
CONECT      CAQ    4 CAZ  CAX HAQ1 HAQ2
CONECT      CAX    3 CAQ  CAK  CAL
CONECT      CAK    3 CAX  CAN  HAK
CONECT      CAN    3 CAK  CAY  HAN
CONECT      CAY    3 CAN  CBB  CAO
CONECT      CBB    4 CAY  CAB  CAC  CAA
CONECT      CAB    4 CBB HAB1 HAB2 HAB3
CONECT      CAC    4 CBB HAC1 HAC2 HAC3
CONECT      CAA    4 CBB HAA1 HAA2 HAA3
CONECT      CAO    3 CAY  CAL  HAO
CONECT      CAL    3 CAX  CAO  HAL
CONECT      HAD    1 OAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAS    1 NAS
CONECT      HAT    1 NAT
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    640             51
HETNAM     640 (2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl
HETNAM   2 640 ]-hydrazino}-4-oxo-but-2-enoic acid
FORMUL      640    C21 H23 N3 O4

RESIDUE   641     43
CONECT      C1     4 C2   C6   H4   H1
CONECT      C2     4 C1   C3   H2   H5
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C15  C17  H16
CONECT      CL1    1 C17
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    641             43
HETNAM     641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDI
HETNAM   2 641 NE-3-CARBOXAMIDE
FORMUL      641    C17 H20 Cl2 N2 O2

RESIDUE   642     59
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C3   C5   C7
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C4     3 C1   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      C5     3 C2   N1   O3
CONECT      N1     3 C5   C6   HN1
CONECT      O3     1 C5
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     4 C2   C6   H7   H7A
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O4     2 C11  C14
CONECT      C14    4 O4   C15  H14 H14A
CONECT      C15    3 C14  C17  C19
CONECT      N2     2 C16  C18
CONECT      C16    3 N2   C17  C24
CONECT      C17    3 C15  C16  H17
CONECT      C18    3 N2   C19  C23
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C16  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    642             59
HETNAM     642 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]p
HETNAM   2 642 henyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
FORMUL      642    C29 H24 N2 O4

RESIDUE   643     63
CONECT      C4     3 C6   C1   H4
CONECT      C5     3 C6   C9   C11
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C3   N8
CONECT      C10    4 N8   H10 H10A H10B
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  C38
CONECT      C21    3 C22  C26  C27
CONECT      C22    3 C21  C23 CL32
CONECT      C26    3 C21  C25 CL37
CONECT      C28    3 C27  C29  C36
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C7   C2   H3
CONECT      N8     3 C7   C10  C9
CONECT      C9     3 C5   N8   H9
CONECT      C11    3 C5   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11 HO13
CONECT      C14    3 C15  C19  H14
CONECT      C16    3 C15  C17  C2
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  C36
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H25
CONECT      C27    3 C21  C28  N31
CONECT      C29    3 C28  O30  C33
CONECT      O30    2 C29  N31
CONECT      N31    2 C27  O30
CONECT     CL32    1 C22
CONECT      C33    4 C29  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    4 C28  O20  H36 H36A
CONECT     CL37    1 C26
CONECT      C38    4 C17  H38 H38A H38B
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HO13    1 O13
END   
HET    643             63
HETSYN     643 6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazo
HETSYN   2 643 l-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-ca
HETSYN   3 643 rboxylic acid
HETNAM     643 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)is
HETNAM   2 643 oxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole
HETNAM   3 643 -3-carbox ylic acid
FORMUL      643    C29 H25 Cl2 N3 O4

RESIDUE   644     45
CONECT      O05    1 C21
CONECT      C21    3 O05  O06  C15
CONECT      O06    2 C21  H1
CONECT      C15    3 C21  C16  C14
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C14  H5
CONECT      C14    3 C15  C19  N02
CONECT      N02    3 C14  C10  H6
CONECT      C10    3 N02  C09  C11
CONECT      C09    3 C10  C20  C08
CONECT      C20    3 C09  O04  O03
CONECT      O04    2 C20  H7
CONECT      O03    1 C20
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C08  H10
CONECT      C08    3 C09  C13  N01
CONECT      N01    3 C08  C03  H11
CONECT      C03    3 N01  C04  C02
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C06  C02  H15
CONECT      C02    3 C03  C07  C01
CONECT      C01    3 C02  O02  O01
CONECT      O02    1 C01
CONECT      O01    2 C01  H16
CONECT      H1     1 O06
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 N02
CONECT      H7     1 O04
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N01
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 O01
END   
HET    644             45
HETNAM     644 2,6-bis[(2-carboxyphenyl)amino]benzoic acid
FORMUL      644    C21 H16 N2 O6

RESIDUE   645     50
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   N2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   O2   C4
CONECT      O2     1 C3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   CL1  C6
CONECT      CL1    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O3   O4   C10
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C10    4 S1  H101 H102 H103
CONECT      C11    3 C2   N1   C16
CONECT      N1     2 C11  N2
CONECT      N2     3 C1   N1   C12
CONECT      C12    4 N2   C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  CL2  C18
CONECT      CL2    1 C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  CL3  C20
CONECT      CL3    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    645             50
HETNAM     645 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZ
HETNAM   2 645 OL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
FORMUL      645    C21 H19 Cl3 N2 O4 S1

RESIDUE   646     56
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      CAC    4 NBE  HAC HACA HACB
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      CLF    1 CAW
CONECT      CLG    1 CAX
CONECT      CAH    3 CAI  NAQ  HAH
CONECT      CAI    3 CAH  CAY  HAI
CONECT      CAJ    3 CAW  CAZ  HAJ
CONECT      CAK    3 CAX  CAZ  HAK
CONECT      CAL    3 CAY  CBA  HAL
CONECT      CAM    4 CAO  NAS  HAM HAMA
CONECT      CAN    4 CAP  NAS  HAN HANA
CONECT      CAO    4 CAM  NBD  HAO HAOA
CONECT      CAP    4 CAN  NBD  HAP HAPA
CONECT      NAQ    2 CAH  CBA
CONECT      NAR    2 CAU  NBE
CONECT      NAS    3 CAM  CAN HNAS
CONECT      NAT    3 CBB  SBF HNAT
CONECT      CAU    3 CAA  NAR  CBB
CONECT      CAV    3 CAB  CBB  NBE
CONECT      CAW    3 CLF  CAJ  CBC
CONECT      CAX    3 CLG  CAK  CBC
CONECT      CAY    3 CAI  CAL  CAZ
CONECT      CAZ    3 CAJ  CAK  CAY
CONECT      CBA    3 CAL  NAQ  NBD
CONECT      CBB    3 NAT  CAU  CAV
CONECT      CBC    3 CAW  CAX  SBF
CONECT      NBD    3 CAO  CAP  CBA
CONECT      NBE    3 CAC  NAR  CAV
CONECT      SBF    4 OAD  OAE  NAT  CBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    646             56
HETNAM     646 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-
HETNAM   2 646 trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
FORMUL      646    C21 H24 Cl2 N6 O2 S1

RESIDUE   647     45
CONECT      C1     3 C3   C6   H1
CONECT      C3     3 C1   N5   H2
CONECT      N5     2 C3   C14
CONECT      C6     3 C1   C13  H3
CONECT      N8     3 C10  C14  H4
CONECT      C10    3 N8   C12  H5
CONECT      C12    3 C10  C13  C15
CONECT      C13    3 C6   C12  C14
CONECT      C14    3 N5   N8   C13
CONECT      C15    4 C12  C18  H6   H7
CONECT      C18    3 C15  C19  C25
CONECT      C19    3 C18  N21  H8
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  N27
CONECT      C23    3 C22  C25  H9
CONECT      C25    3 C18  C23  H10
CONECT      N27    3 C22  C29  H11
CONECT      C29    4 N27  C32  H12  H13
CONECT      C32    3 C29  C33  C40
CONECT      C33    3 C32  C35  H14
CONECT      C35    3 C33  C37  H15
CONECT      C37    3 C35  C38  C42
CONECT      C38    3 C37  C40  H16
CONECT      C40    3 C32  C38  H17
CONECT      C42    4 C37  F43  F44  F45
CONECT      F43    1 C42
CONECT      F44    1 C42
CONECT      F45    1 C42
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N8
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 N27
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C33
CONECT      H15    1 C35
CONECT      H16    1 C38
CONECT      H17    1 C40
END   
HET    647             45
HETNAM     647 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoro
HETNAM   2 647 methyl)benzyl]pyridin-2-amine
FORMUL      647    C21 H17 F3 N4

RESIDUE   648     36
CONECT      C2     4 C3   C1   H3   H2
CONECT      C7     3 C6   C8   H10
CONECT      C6     3 C7   C5   C11
CONECT      C4     4 N    C3   H7   H6
CONECT      C10    3 C9   C11  H12
CONECT      C9     3 C10  C8   H11
CONECT      C15    3 C12  C14  H16
CONECT      C13    3 C12  S    H14
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C4   C    C5
CONECT      C3     4 C2   C4   H4   H5
CONECT      C1     4 C2   C    H1   H
CONECT      C5     4 C6   N    H9   H8
CONECT      C11    3 C6   C10  H13
CONECT      C8     3 C7   C9   C12
CONECT      C12    3 C15  C13  C8
CONECT      C14    3 C15  S    H15
CONECT      S      2 C13  C14
CONECT      H3     1 C2
CONECT      H2     1 C2
CONECT      H10    1 C7
CONECT      H7     1 C4
CONECT      H6     1 C4
CONECT      H12    1 C10
CONECT      H11    1 C9
CONECT      H16    1 C15
CONECT      H14    1 C13
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H1     1 C1
CONECT      H      1 C1
CONECT      H9     1 C5
CONECT      H8     1 C5
CONECT      H13    1 C11
CONECT      H15    1 C14
END   
HET    648             36
HETNAM     648 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one
FORMUL      648    C16 H17 N O S

RESIDUE   649     80
CONECT      C15    4 C16  C14  H1   H2
CONECT      C16    4 C15  C17  H3   H4
CONECT      C13    4 C14  C12  H5   H6
CONECT      C17    3 C16  O2   N6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C2     3 C1   C3   H11
CONECT      C1     3 C2   C6   H12
CONECT      C6     3 C1   C5   H13
CONECT      C5     3 C6   C4   O1
CONECT      C4     3 C5   C3   H14
CONECT      C3     3 C2   C4   H15
CONECT      O2     1 C17
CONECT      C14    4 C15  C13  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     4 C9   C7   H22  H23
CONECT      C7     4 C8   O1   H24  H25
CONECT      O1     2 C5   C7
CONECT      N6     3 C17  S    H26
CONECT      S      4 N6   O4   O3   O5
CONECT      O4     1 S
CONECT      O3     1 S
CONECT      O5     2 S    C18
CONECT      C18    4 O5   C19  H27  H28
CONECT      C19    4 C18  O6   C20  H29
CONECT      O6     2 C19  C22
CONECT      C22    4 O6   C21  N1   H30
CONECT      C21    4 C22  O7   C20  H31
CONECT      O7     2 C21  H32
CONECT      C20    4 C19  C21  O8   H33
CONECT      O8     2 C20  H34
CONECT      N1     3 C22  C25  C23
CONECT      C25    3 N1   N3   C24
CONECT      N3     2 C25  C26
CONECT      C26    3 N3   N4   H35
CONECT      N4     2 C26  C27
CONECT      C27    3 N4   N5   C24
CONECT      N5     3 C27  H36  H37
CONECT      C24    3 C25  C27  N2
CONECT      N2     2 C24  C23
CONECT      C23    3 N1   N2   H38
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C6
CONECT      H14    1 C4
CONECT      H15    1 C3
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 N6
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C22
CONECT      H31    1 C21
CONECT      H32    1 O7
CONECT      H33    1 C20
CONECT      H34    1 O8
CONECT      H35    1 C26
CONECT      H36    1 N5
CONECT      H37    1 N5
CONECT      H38    1 C23
END   
HET    649             80
HETNAM     649 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
FORMUL      649    C27 H38 N6 O8 S1

RESIDUE   64A     38
CONECT      C2     3 C3   N21  O1
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     3 C3   N6   H4
CONECT      C12    4 C13  O11  C16  H5
CONECT      C10    4 C20  C9   O11  H6
CONECT      C13    3 C12  O14  O15
CONECT      N21    3 C2   C22  H7
CONECT      N6     3 C5   C22  C7
CONECT      C22    3 N21  N6   O23
CONECT      C7     4 N6   C20  C8   H8
CONECT      C20    4 C10  C7   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      O1     1 C2
CONECT      O11    2 C12  C10
CONECT      O18    1 C16
CONECT      O17    2 C16  H15
CONECT      O14    2 C13  H16
CONECT      O15    1 C13
CONECT      O23    1 C22
CONECT      C16    3 C12  O18  O17
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C12
CONECT      H6     1 C10
CONECT      H7     1 N21
CONECT      H8     1 C7
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 O17
CONECT      H16    1 O14
END   
HET    64A             38
HETNAM     64A {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(
HETNAM   2 64A 2H)-yl)cyclopentyl]oxy}propanedioic acid
FORMUL      64A    C13 H16 N2 O7

RESIDUE   64B     33
CONECT      C2     2 C1   N3
CONECT      O21    2 C17  C22
CONECT      C1     3 C2   C4   C8
CONECT      C4     3 C1   O5   O6
CONECT      O5     1 C4
CONECT      N3     1 C2
CONECT      O6     2 C4   C7
CONECT      C7     4 O6   H2   H3   H4
CONECT      C8     3 C1   N9   S12
CONECT      N9     3 C8   C10  C14
CONECT      C10    3 N9   C11  O13
CONECT      C11    4 C10  S12  H6   H7
CONECT      S12    2 C8   C11
CONECT      O13    1 C10
CONECT      C14    3 N9   C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 O21  C16  C18
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  F20
CONECT      F20    1 C19
CONECT      C22    4 O21  H11  H12  H13
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C22
END   
HET    64B             33
HETNAM     64B methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,
HETNAM   2 64B 3-thiazolidin-2-ylidene]acetate
FORMUL      64B    C14 H11 F1 N2 O4 S1

RESIDUE   64C     26
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H1
CONECT      CAB    3 CAC  CAA  H2
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    3 CAE  OAK  OAI
CONECT      OAK    1 CAJ
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    3 CAG  OAI  NAN
CONECT      NAN    3 CAH  NAM  H5
CONECT      NAM    2 NAN  CAL
CONECT      CAL    3 CAG  NAM  CAO
CONECT      CAO    4 CAL  CAP  H6   H7
CONECT      CAP    4 CAO  H8   H9   H10
CONECT      H1     1 CAC
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 NAN
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAP
END   
HET    64C             26
HETNAM     64C 1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
FORMUL      64C    C12 H10 N2 O2

RESIDUE   64D     38
CONECT      C13    3 C14  C10  H13
CONECT      C17    3 C16  C10  H17
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C17  C15  H16
CONECT      C10    3 C13  C17  S9
CONECT      C15    3 C14  C16  CL1
CONECT      C19    3 N1   O20  O22
CONECT      C4     4 C2   C6  H41C H42C
CONECT      C5     4 C3   C6  H51C H52C
CONECT      C2     4 C4   N1  H21C H22C
CONECT      C3     4 C5   N1  H31C H32C
CONECT      C6     4 C4   C5   C7   H6
CONECT      C7     4 C6   N8  H71C H72C
CONECT      N1     3 C19  C2   C3
CONECT      N8     3 C7   S9   H8
CONECT      O20    1 C19
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      S9     4 C10  N8   O11  O12
CONECT      CL1    1 C15
CONECT      O22    2 C19  H22
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 N8
CONECT      H22    1 O22
END   
HET    64D             38
HETNAM     64D 4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1
HETNAM   2 64D -carboxylic acid
FORMUL      64D    C13 H17 Cl1 N2 O4 S1

RESIDUE   64E     29
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H1
CONECT      CAB    3 CAC  CAA  H2
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    3 CAE  OAK  OAI
CONECT      OAK    1 CAJ
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    3 CAG  OAI  NAN
CONECT      NAN    3 CAH  NAM  H5
CONECT      NAM    2 NAN  CAL
CONECT      CAL    3 CAG  NAM  CAO
CONECT      CAO    4 CAL  CAP  H6   H7
CONECT      CAP    4 CAO  CAQ  H8   H9
CONECT      CAQ    4 CAP  H10  H11  H12
CONECT      H1     1 CAC
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 NAN
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
END   
HET    64E             29
HETNAM     64E 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
FORMUL      64E    C13 H12 N2 O2

RESIDUE   64F     32
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H1
CONECT      CAB    3 CAC  CAA  H2
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    3 CAE  OAK  OAI
CONECT      OAK    1 CAJ
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    3 CAG  OAI  NAN
CONECT      NAN    3 CAH  NAM  H5
CONECT      NAM    2 NAN  CAL
CONECT      CAL    3 CAG  NAM  CAO
CONECT      CAO    4 CAL  CAP  H6   H7
CONECT      CAP    4 CAO  CAQ  H8   H9
CONECT      CAQ    4 CAP  CAR  H10  H11
CONECT      CAR    4 CAQ  H12  H13  H14
CONECT      H1     1 CAC
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 NAN
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAR
END   
HET    64F             32
HETNAM     64F 1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
FORMUL      64F    C14 H14 N2 O2

RESIDUE   64I     24
CONECT      F15    1 C8
CONECT      C8     3 F15  C10  C7
CONECT      C10    3 C8   F14  C12
CONECT      F14    1 C10
CONECT      C12    3 C10  O13  C11
CONECT      O13    2 C12  H1
CONECT      C11    3 C12  F17  C9
CONECT      F17    1 C11
CONECT      C9     3 C11  F16  C7
CONECT      F16    1 C9
CONECT      C7     3 C8   C9   C2
CONECT      C2     3 C7   C4   C1
CONECT      C4     3 C2   F22  C6
CONECT      F22    1 C4
CONECT      C1     3 C2   F18  C3
CONECT      F18    1 C1
CONECT      C3     3 C1   F19  C5
CONECT      F19    1 C3
CONECT      C5     3 C3   O20  C6
CONECT      O20    2 C5   H2
CONECT      C6     3 C4   C5   F21
CONECT      F21    1 C6
CONECT      H1     1 O13
CONECT      H2     1 O20
END   
HET    64I             24
HETNAM     64I 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
FORMUL      64I    C12 H2 F8 O2

RESIDUE   64J     35
CONECT      C4     3 C5   N3   SAO
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAD    1 CAX
CONECT      CAX    4 FAD  FAE  FAF  OAM
CONECT      FAE    1 CAX
CONECT      FAF    1 CAX
CONECT      OAM    2 CAX  CAQ
CONECT      CAQ    3 OAM  CAH  CAG
CONECT      CAH    3 CAQ  CAJ  H1
CONECT      CAJ    3 CAH  CAR  H2
CONECT      CAG    3 CAQ  CAI  H3
CONECT      CAI    3 CAG  CAR  H4
CONECT      CAR    3 CAJ  CAI  SAN
CONECT      SAN    2 CAR  CAU
CONECT      CAU    3 SAN  SAO  CAT
CONECT      SAO    2 C4   CAU
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2   H5   H6
CONECT      NAC    3 C6   H7   H8
CONECT      CAT    3 C5   CAU  CAA
CONECT      CAA    4 CAT  H9   H10  H11
CONECT      H1     1 CAH
CONECT      H2     1 CAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 NAB
CONECT      H6     1 NAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
END   
HET    64J             35
HETNAM     64J 5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno
HETNAM   2 64J [2,3-d]pyrimidine-2,4-diamine
FORMUL      64J    C14 H11 F3 N4 O1 S2

RESIDUE   64K     20
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    64K             20
HETSYN     64K alpha-D-arabinose; D-arabinose; arabinose
HETNAM     64K alpha-D-arabinopyranose
FORMUL      64K    C5 H10 O5

RESIDUE   64L     43
CONECT      C1     3 C2   O2   O1
CONECT      C3     3 N    O3   C2
CONECT      C4     3 C5   C18  N
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   BR1
CONECT      C7     3 C6   C17  O4
CONECT      C8     3 C9   C13  O4
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  O5
CONECT      C13    3 C8   C12  H4
CONECT      C14    4 C12  C16  C15  H5
CONECT      C18    3 C4   C17  H6
CONECT      BR2    1 C17
CONECT      C17    3 C7   C18  BR2
CONECT      O4     2 C7   C8
CONECT      C12    3 C11  C13  C14
CONECT      C16    4 C14  H7   H8   H9
CONECT      C15    4 C14  H10  H11  H12
CONECT      O5     2 C11  H13
CONECT      BR1    1 C6
CONECT      N      3 C3   C4   H14
CONECT      O3     1 C3
CONECT      C2     4 C1   C3   H15  H16
CONECT      O2     2 C1   H17
CONECT      O1     1 C1
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C18
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 O5
CONECT      H14    1 N
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 O2
END   
HET    64L             43
HETSYN     64L 3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phe
HETSYN   2 64L nyl}amino)-3-oxopropanoic acid
HETNAM     64L KB2115
FORMUL      64L    C18 H17 Br2 N1 O5

RESIDUE   64M     49
CONECT      C1     3 C2   C5   O14
CONECT      C2     3 C1   N4   H1
CONECT      N4     2 C2   C13
CONECT      C5     3 C1   C12  H2
CONECT      N7     3 C9   C13  H3
CONECT      C9     3 N7   C11  H4
CONECT      C11    3 C9   C12  C15
CONECT      C12    3 C5   C11  C13
CONECT      C13    3 N4   N7   C12
CONECT      O14    2 C1   C27
CONECT      C15    4 C11  C18  H5   H6
CONECT      C18    3 C15  C19  C25
CONECT      C19    3 C18  N21  H7
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  N31
CONECT      C23    3 C22  C25  H8
CONECT      C25    3 C18  C23  H9
CONECT      C27    4 O14  H10  H11  H12
CONECT      N31    3 C22  C33  H13
CONECT      C33    4 N31  C36  H14  H15
CONECT      C36    3 C33  C37  C44
CONECT      C37    3 C36  C39  H16
CONECT      C39    3 C37  C41  H17
CONECT      C41    3 C39  C42  C46
CONECT      C42    3 C41  C44  H18
CONECT      C44    3 C36  C42  H19
CONECT      C46    4 C41  F47  F48  F49
CONECT      F47    1 C46
CONECT      F48    1 C46
CONECT      F49    1 C46
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N7
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 N31
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C37
CONECT      H17    1 C39
CONECT      H18    1 C42
CONECT      H19    1 C44
END   
HET    64M             49
HETNAM     64M 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[
HETNAM   2 64M 4-(trifluoromethyl)benzyl]pyridin-2-amine
FORMUL      64M    C22 H19 F3 N4 O1

RESIDUE   64N     48
CONECT      C18    3 C17  C19  H1
CONECT      C14    3 C12  C15  C19
CONECT      C13    3 C12  C8   H2
CONECT      C12    3 C14  C13  C11
CONECT      C17    3 C18  C16  C20
CONECT      C16    3 C17  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C11    3 C12  C10  O3
CONECT      C10    3 C11  C9   H5
CONECT      C8     3 C13  O2   C9
CONECT      N2     3 C20  H6   H7
CONECT      C7     3 C6   O2   C21
CONECT      O4     1 C20
CONECT      C5     3 C6   C4   H8
CONECT      C6     3 C7   C5   CL1
CONECT      O3     2 C11  H9
CONECT      N1     3 C4   C3   H10
CONECT      O1     1 C3
CONECT      O2     2 C8   C7
CONECT      C1     4 C2   H11  H12  H13
CONECT      C4     3 C5   N1   C22
CONECT      C19    3 C18  C14  H14
CONECT      C20    3 C17  N2   O4
CONECT      C21    3 C7   C22  CL2
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     3 N1   O1   C2
CONECT      C22    3 C4   C21  H17
CONECT      CL2    1 C21
CONECT      CL1    1 C6
CONECT      C9     3 C10  C8   H18
CONECT      H1     1 C18
CONECT      H2     1 C13
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C10
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H8     1 C5
CONECT      H9     1 O3
CONECT      H10    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C22
CONECT      H18    1 C9
END   
HET    64N             48
HETNAM     64N 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxyb
HETNAM   2 64N iphenyl-4-carboxamide
FORMUL      64N    C22 H18 Cl2 N2 O4

RESIDUE   64O     50
CONECT      O4     1 C18
CONECT      N3     3 C18  H1   H2
CONECT      C15    3 C16  C14  H3
CONECT      C16    3 C15  C17  H4
CONECT      C14    3 C15  C12  C20
CONECT      C13    3 C12  C8   H5
CONECT      C12    3 C14  C13  C11
CONECT      N2     3 C18  C17  H6
CONECT      C4     3 C5   N1   C22
CONECT      C5     3 C4   C6   H7
CONECT      O1     1 C3
CONECT      N1     3 C4   C3   H8
CONECT      C6     3 C5   C7   CL1
CONECT      C3     3 O1   N1   C2
CONECT      C2     4 C3   C1   H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C7     3 C6   O2   C21
CONECT      O3     2 C11  H14
CONECT      O2     2 C7   C8
CONECT      C8     3 C13  O2   C9
CONECT      C11    3 C12  O3   C10
CONECT      C19    3 C17  C20  H15
CONECT      C9     3 C8   C10  H16
CONECT      C18    3 O4   N3   N2
CONECT      C10    3 C11  C9   H17
CONECT      C17    3 C16  N2   C19
CONECT      CL2    1 C21
CONECT      C21    3 C7   CL2  C22
CONECT      C22    3 C4   C21  H18
CONECT      CL1    1 C6
CONECT      C20    3 C14  C19  H19
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C13
CONECT      H6     1 N2
CONECT      H7     1 C5
CONECT      H8     1 N1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 O3
CONECT      H15    1 C19
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C22
CONECT      H19    1 C20
END   
HET    64O             50
HETNAM     64O N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-
HETNAM   2 64O 3,5-dichlorophenyl)propanamide
FORMUL      64O    C22 H19 Cl2 N3 O4

RESIDUE   64P     40
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    1 P
CONECT      OP1    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  C6   N5
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     4 N1   C5   H6   H6A
CONECT      N5     3 C5   HN5 HN5A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      OP3    2 P    H3P
xxCONECT      H1P    1 OP1
xxCONECT      H3P    1 OP3
END   
HET    64P             40
HETNAM     64P 5-aminothymidine 5'-(dihydrogen phosphate)
FORMUL      64P    C10 H18 N3 O8 P1

RESIDUE   64Q     31
CONECT      C10    3 C09  C11  H1
CONECT      C17    3 N13  N16  N18
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    3 C01  C03  N18
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  N05  N13
CONECT      N05    3 C04  C06  H6
CONECT      C06    3 N05  C07  C11
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      C11    3 C10  C06  C12
CONECT      C12    4 C11  H10  H11  H12
CONECT      N13    3 C17  C04  C14
CONECT      C14    3 N13  N15  H13
CONECT      N15    2 C14  N16
CONECT      N16    2 C17  N15
CONECT      N18    2 C17  C02
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 N05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
END   
HET    64Q             31
HETNAM     64Q 7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-
HETNAM   2 64Q amine
FORMUL      64Q    C13 H13 N5

RESIDUE   64R     24
CONECT      C13    3 C02  C12  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    3 C13  C01  C03
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  O06  C12
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08  C09  H7
CONECT      C08    4 C07  H8   H9   H10
CONECT      C09    3 C07  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  H11
CONECT      C12    3 C13  C05  N11
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 N11
END   
HET    64R             24
HETNAM     64R (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
FORMUL      64R    C10 H11 N1 O2

RESIDUE   64S     32
CONECT      C10    3 C13  C09  O11
CONECT      C13    3 C10  O14  C16
CONECT      C15    4 O14  H1   H2   H3
CONECT      C17    3 C04  C08  C16
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  N03  H7   H8
CONECT      N03    3 C02  C04  H9
CONECT      C04    3 C17  N03  N05
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  N07  H10
CONECT      N07    2 C06  C08
CONECT      C08    3 C17  N07  C09
CONECT      C09    3 C10  C08  H11
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H12  H13  H14
CONECT      O14    2 C13  C15
CONECT      C16    3 C13  C17  H15
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 N03
CONECT      H10    1 C06
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C16
END   
HET    64S             32
HETNAM     64S N-ethyl-6,7-dimethoxyquinazolin-4-amine
FORMUL      64S    C12 H15 N3 O2

RESIDUE   64T     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  O5   C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C6     4 N1   C5   H61  H62
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP3    1 OP3
END   
HET    64T             39
HETNAM     64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      64T    C10 H17 N2 O9 P1

RESIDUE   64U     57
CONECT      C11    4 C12  C18  C1   H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C16  H13 H13A
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C11  C17  H18 H18A
CONECT      N      3 C15  HN   HNA
CONECT      C15    4 N    C1   C14  H15
CONECT      C1     4 C11  C15  H1   H1A
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C5   C4
CONECT      C5     4 N1   C7   C2   H5
CONECT      C7     3 C5   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C5   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    64U             57
HETSYN     64U (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlo
HETSYN   2 64U rophenyl)methyl)pyrrolidine-2-carboxamide
HETNAM     64U 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
FORMUL      64U    C21 H30 Cl1 N3 O2

RESIDUE   64V     65
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   N8   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   N2   H6   H7
CONECT      C10    3 C9   O11  O12
CONECT      C13    3 N8   C14  N37
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C16  N18  H9
CONECT      C21    3 C22  N20  C27
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C25  H10
CONECT      C26    3 C25  C27  H11
CONECT      C1     4 N2   H12  H13  H14
CONECT      N2     3 C7   C1   C3
CONECT      C3     4 C4   N2   H16  H17
CONECT      N8     3 C5   C13  C9
CONECT      C9     4 C10  N8   H18  H19
CONECT      O11    1 C10
CONECT      O12    2 C10  H20
CONECT      C14    3 C13  C15  H21
CONECT      C16    3 C15  C17  C36
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C35
CONECT      N20    3 C21  C19  H22
CONECT      F23    1 C22
CONECT      C25    3 C24  C26  N28
CONECT      C27    3 C21  C26  H23
CONECT      N28    3 C25  C29  N34
CONECT      C29    3 N28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  N34
CONECT      C32    4 C31  O33  H26  H27
CONECT      O33    2 C32  H28
CONECT      N34    2 N28  C31
CONECT      C35    3 C19  C36  H29
CONECT      C36    3 C16  C35  N37
CONECT      N37    2 C13  C36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 O12
CONECT      H21    1 C14
CONECT      H22    1 N20
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 O33
CONECT      H29    1 C35
END   
HET    64V             65
HETNAM     64V 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]ph
HETNAM   2 64V enyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4
HETNAM   3 64V -yl)amino]ethanoic acid
FORMUL      64V    C26 H28 F1 N7 O3

RESIDUE   64W     26
CONECT      C10    3 C06  C09 H101
CONECT      C15    4 N14 H151 H153 H152
CONECT      C05    3 C08  C09  S02
CONECT      C06    3 C10  C07  N11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C05  C07 H081
CONECT      C09    3 C10  C05 H091
CONECT      N01    3 S02 H011 H012
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      S02    4 C05  N01  O03  O04
CONECT      C12    3 N11  N14  O13
CONECT      N11    3 C06  C12 H111
CONECT      N14    3 C15  C12 H141
CONECT      O13    1 C12
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H111    1 N11
CONECT     H141    1 N14
END   
HET    64W             26
HETNAM     64W 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide
FORMUL      64W    C8 H11 N3 O3 S1

RESIDUE   64Z     29
CONECT      C1     3 C2   C9   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   O    H7   H8
CONECT      C8     4 C5   H9   H10  H11
CONECT      C9     4 C1   H12  H13  H14
CONECT      O      2 C7   H15
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 O
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    64Z             29
HETNAM     64Z Geraniol
FORMUL      64Z    C10 H18 O1

RESIDUE   650     28
CONECT      C1     3 C2   C9   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H6   H7   H8
CONECT      C7     3 C5   C8   H9
CONECT      C8     4 C7   H10  H11  H12
CONECT      C9     4 C1   H13  H14  H15
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    650             28
HETNAM     650 Beta-Myrcene
FORMUL      650    C10 H18

RESIDUE   651     42
CONECT      OAA    2 CAU HOAA
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAE    3 CAC  CAP  HAE
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAK    4 CAM  CAS  HAK HAKA
CONECT      CAL    4 CAN  CAS  HAL HALA
CONECT      CAM    4 CAK  NAT  HAM HAMA
CONECT      CAN    4 CAL  NAT  HAN HANA
CONECT      CAO    4 NAT  CAU  HAO HAOA
CONECT      CAP    3 CAE  CAF  CAQ
CONECT      CAQ    3 CAG  CAH  CAP
CONECT      CAR    3 CAI  CAJ  CAU
CONECT      CAS    4 CAK  CAL  CAU  HAS
CONECT      NAT    3 CAM  CAN  CAO
CONECT      CAU    4 OAA  CAO  CAR  CAS
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAS    1 CAS
END   
HET    651             42
HETNAM     651 (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol
FORMUL      651    C19 H21 N1 O1

RESIDUE   652     64
CONECT      C25    4 S1   H1   H2   H3
CONECT      S1     4 C25  O2   O3   C24
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C24    3 S1   C26  C23
CONECT      C26    3 C24  C20  H4
CONECT      C23    3 C24  C22  H5
CONECT      C22    3 C23  C21  H6
CONECT      C21    3 C22  C20  H7
CONECT      C20    3 C26  C21  C19
CONECT      C19    3 C20  C28  C18
CONECT      C28    3 C19  C27  H8
CONECT      C27    3 C28  C16  H9
CONECT      C18    3 C19  C17  H10
CONECT      C17    3 C18  C16  H11
CONECT      C16    3 C27  C17  N2
CONECT      N2     3 C16  C15  C10
CONECT      C15    3 N2   C11  H12
CONECT      C11    3 C15  C12  N1
CONECT      C12    4 C11  C13  C14  O1
CONECT      C13    4 C12  H13  H14  H15
CONECT      C14    4 C12  H16  H17  H18
CONECT      O1     2 C12  H19
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C7
CONECT      C7     4 C10  C8   C9   C6
CONECT      C8     4 C7   H20  H21  H22
CONECT      C9     4 C7   H23  H24  H25
CONECT      C6     3 C7   C4   C5
CONECT      C4     3 C6   C3   H26
CONECT      C3     3 C4   C2   H27
CONECT      C2     3 C3   C1   H28
CONECT      C1     3 C2   C5   H29
CONECT      C5     3 C6   C1   CL1
CONECT      CL1    1 C5
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 C28
CONECT      H9     1 C27
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 O1
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C4
CONECT      H27    1 C3
CONECT      H28    1 C2
CONECT      H29    1 C1
END   
HET    652             64
HETNAM     652 2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfo
HETNAM   2 652 nyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
FORMUL      652    C28 H29 Cl1 N2 O3 S1

RESIDUE   653     50
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H31A H31B
CONECT      CW'    4 CV'  NX' H32A H32B
CONECT      NX'    4 CW' H33A H33B H33C
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31A    1 CV'
CONECT     H31B    1 CV'
CONECT     H32A    1 CW'
CONECT     H32B    1 CW'
CONECT     H33A    1 NX'
CONECT     H33B    1 NX'
CONECT     H33C    1 NX'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    653             50
HETSYN     653 CRA_23653
HETNAM     653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMID
HETNAM   2 653 AZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
FORMUL      653    C22 H22 N5 O1 1+

RESIDUE   654     32
CONECT      S1T    2 C2T  C5T
CONECT      C2T    3 S1T  C3T  C1I
CONECT      C3T    3 C2T  C4T H3TC
CONECT      C4T    3 C3T  C5T H4TC
CONECT      C5T    3 S1T  C4T H5TC
CONECT      C1I    3 C2T  N2I  C3I
CONECT      N2I    2 C1I  C5I
CONECT      C3I    3 C1I  N4I H3IC
CONECT      N4I    3 C3I  C5I  C1
CONECT      C5I    3 N2I  N4I H5IC
CONECT      C1     4 N4I  C2  HC11 HC12
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C7   HC4
CONECT      C5     3 C2   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT     H3TC    1 C3T
CONECT     H4TC    1 C4T
CONECT     H5TC    1 C5T
CONECT     H3IC    1 C3I
CONECT     H5IC    1 C5I
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
END   
HET    654             32
HETNAM     654 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
FORMUL      654    C15 H14 N2 S1

RESIDUE   655     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    655             45
HETSYN     655 CRA_10655
HETNAM     655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYC
HETNAM   2 655 LOPENTYLOXY)BENZENOLATE
FORMUL      655    C19 H20 N4 O2

RESIDUE   656     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    656             44
HETSYN     656 CRA_10656
HETNAM     656 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOB
HETNAM   2 656 UTOXYBENZENOLATE
FORMUL      656    C18 H20 N4 O2

RESIDUE   657     20
CONECT      C4     3 C3   C5   S1
CONECT      N2     3 C8   H4   H5
CONECT      C7     4 O1   F1   F2   F3
CONECT      C6     3 C1   C5   O1
CONECT      C8     3 N2   S1   N1
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N1
CONECT      C5     3 C4   C6   H3
CONECT      O1     2 C7   C6
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      S1     2 C4   C8
CONECT      N1     2 C8   C3
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
END   
HET    657             20
HETSYN     657 Riluzole
HETNAM     657 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
FORMUL      657    C8 H5 F3 N2 O1 S1

RESIDUE   658     35
CONECT      N3     2 C6   C5
CONECT      C4     3 N1   C3   C15
CONECT      N2     2 N1   C2
CONECT      C7     3 C6   C8   H6
CONECT      C6     3 N3   C7   H5
CONECT      C9     3 N5   C10  C14
CONECT      C13    3 C12  C14  H10
CONECT      C8     3 C7   N5   N4
CONECT      N5     3 C9   C8   H7
CONECT      C1     4 C2   H3   H1   H2
CONECT      N1     3 C4   N2   C5
CONECT      CL1    1 C12
CONECT      C2     3 N2   C1   C3
CONECT      C3     3 C4   C2   H4
CONECT      N4     2 C8   C5
CONECT      C5     3 N3   N1   N4
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  CL1  C11
CONECT      C14    3 C9   C13  H11
CONECT      C15    4 C4   H14  H13  H12
CONECT      H6     1 C7
CONECT      H5     1 C6
CONECT      H10    1 C13
CONECT      H7     1 N5
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C3
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H11    1 C14
CONECT      H14    1 C15
CONECT      H13    1 C15
CONECT      H12    1 C15
END   
HET    658             35
HETNAM     658 N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyri
HETNAM   2 658 midin-4-amine
FORMUL      658    C15 H14 Cl1 N5

RESIDUE   659     63
CONECT      C1     4 C2   O5   C8   H1
CONECT      C2     4 C1   C3   F6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   N29  H4
CONECT      O5     2 C1   C4
CONECT      F6     1 C2
CONECT      O7     2 C3   HO7
CONECT      C8     3 C1   C28  H8
CONECT      C9     3 C10  C14  O22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C9   C13  O21
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  F23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C14 HO21
CONECT      O22    2 C9  HO22
CONECT      F23    1 C18
CONECT      C24    3 C13  N25  O26
CONECT      N25    3 C24  C27 HN25
CONECT      O26    1 C24
CONECT      C27    4 N25  C28  H27 H27A
CONECT      C28    3 C8   C27  H28
CONECT      N29    3 C4   C31  C33
CONECT      N30    2 C31  C32
CONECT      C31    3 N29  N30  H31
CONECT      C32    3 N30  C33  C37
CONECT      C33    3 N29  C32  N34
CONECT      N34    2 C33  C35
CONECT      C35    3 N34  N36  H35
CONECT      N36    2 C35  C37
CONECT      C37    3 C32  N36  N38
CONECT      N38    3 C37  C39 HN38
CONECT      C39    4 N38  H39 H39A H39B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    659             63
HETNAM     659 N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methyl
HETNAM   2 659 amino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluoroph
HETNAM   3 659 enyl)-2,3-dihydroxy-benzamide
FORMUL      659    C26 H24 F2 N6 O5

RESIDUE   65A     46
CONECT      C11    3 C13  C10  N1
CONECT      C13    4 C11  H1   H2   H3
CONECT      C16    3 C15  C17  H4
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C15  C9   C19
CONECT      C9     3 C14  C3   C10
CONECT      C19    3 C14  O2   C18
CONECT      C20    4 O2   H6   H7   H8
CONECT      C8     4 C6   H9   H10  H11
CONECT      C6     4 C8   C5   C1   C7
CONECT      N3     2 C2   C12
CONECT      C4     3 C5   O1   C3
CONECT      C5     4 C6   C4   H12  H13
CONECT      C2     3 N3   C1   C3
CONECT      C1     4 C6   C2   H14  H15
CONECT      O1     1 C4
CONECT      C7     4 C6   H16  H17  H18
CONECT      C3     3 C9   C4   C2
CONECT      O2     2 C19  C20
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C10    3 C11  C9   C12
CONECT      C12    3 N3   C10  N2
CONECT      N2     3 C12  N1   H21
CONECT      N1     2 C11  N2
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 N2
END   
HET    65A             46
HETSYN     65A BRD3937
HETNAM     65A 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-
HETNAM   2 65A 5H-pyrazolo[3,4-b]quinolin-5-one
FORMUL      65A    C20 H21 N3 O2

RESIDUE   65B     43
CONECT      C1     3 O17  C2   C6
CONECT      O17    2 C1   C13
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C6'
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C13    3 O17  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N5   N16
CONECT      N5     3 C11  C21  HN5
CONECT      N16    2 C11  C15
CONECT      C15    3 N16  N18  C14
CONECT      N18    3 C15 H181 H182
CONECT      C14    3 C13  C15  BR
CONECT      C21    3 N5   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    2 C24  N27
CONECT      N27    1 C27
CONECT      C4'    2 C4   N4'
CONECT      N4'    1 C4'
CONECT      BR     1 C14
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HN5    1 N5
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    65B             43
HETSYN     65B Etravine; Etravirine
HETNAM     65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4
HETNAM   2 65B -YL}OXY)-3,5-DIMETHYLBENZONITRILE
FORMUL      65B    C20 H15 Br1 N6 O1

RESIDUE   65C     50
CONECT      C2     3 N    C1   H1
CONECT      C3     3 C4   N    N1
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C16  N2
CONECT      C6     3 N7   N2   N3
CONECT      N7     2 C6   C15
CONECT      C9     3 C13  N4   N5
CONECT      C10    3 C11  N5   H2
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C9   C12  H4
CONECT      C14    2 C11  N6
CONECT      C21    3 C20  C16  H5
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C18  C20
CONECT      C18    3 C19  C17  H6
CONECT      C17    3 C18  CL   C16
CONECT      CL     1 C17
CONECT      C20    3 C21  C19  H7
CONECT      C16    3 C5   C21  C17
CONECT      N2     2 C5   C6
CONECT      C15    3 C4   N7   H8
CONECT      N      3 C2   C3   H9
CONECT      N1     2 C3   C1
CONECT      C1     3 C2   N1   C
CONECT      C      4 C1   H11  H12  H13
CONECT      N3     3 C6   C7   H14
CONECT      C7     4 N3   C8   H15  H16
CONECT      C8     4 C7   N4   H17  H18
CONECT      N4     3 C9   C8   H19
CONECT      N5     2 C9   C10
CONECT      N6     1 C14
CONECT      H1     1 C2
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      H8     1 C15
CONECT      H9     1 N
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 N3
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 N4
END   
HET    65C             50
HETSYN     65C 6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-
HETSYN   2 65C 2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbon
HETSYN   3 65C itrile
HETNAM     65C CHIR99021
FORMUL      65C    C22 H18 Cl2 N8

RESIDUE   65D     42
CONECT      O3     2 C12  H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      O4     2 C11  H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   O    H9   H10
CONECT      C8     3 C9   O1   O
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 O4   C10  C12
CONECT      C12    3 O3   C11  C13
CONECT      C13    3 C12  C14  O2
CONECT      C14    3 C9   C13  H12
CONECT      O1     1 C8
CONECT      O2     2 C13  H13
CONECT      O      2 C7   C8
CONECT      C3     4 C4   C2   H14  H21
CONECT      C2     4 C3   C1   H15  H22
CONECT      C1     4 C2   C    H16  H17
CONECT      C      4 C1   H18  H19  H20
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 O4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C10
CONECT      H12    1 C14
CONECT      H13    1 O2
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C3
CONECT      H22    1 C2
END   
HET    65D             42
HETSYN     65D Octyl gallate
HETNAM     65D octyl 3,4,5-trihydroxybenzoate
FORMUL      65D    C15 H22 O5

RESIDUE   65H     39
CONECT      C4     3 C5   N3   NAV
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAB    4 CAR  H1   H2   H3
CONECT      CAR    3 C5   CAB  CAS
CONECT      NAE    3 C6   H4   H5
CONECT      C2     3 N1   N3   NAD
CONECT      NAD    3 C2   H6   H7
CONECT      NAV    3 C4   CAC  CAS
CONECT      CAC    4 NAV  H8   H9   H10
CONECT      CAS    3 CAR  NAV  SAM
CONECT      SAM    2 CAS  CAP
CONECT      CAP    3 SAM  CAH  CAI
CONECT      CAH    3 CAP  CAF  H11
CONECT      CAF    3 CAH  CAO  H12
CONECT      CAO    3 CAF  OAL  CAG
CONECT      OAL    2 CAO  CAA
CONECT      CAA    4 OAL  H13  H14  H15
CONECT      CAG    3 CAO  CAI  H16
CONECT      CAI    3 CAP  CAG  H17
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 NAE
CONECT      H5     1 NAE
CONECT      H6     1 NAD
CONECT      H7     1 NAD
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAH
CONECT      H12    1 CAF
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAG
CONECT      H17    1 CAI
END   
HET    65H             39
HETNAM     65H 6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2
HETNAM   2 65H ,3-d]pyrimidine-2,4-diamine
FORMUL      65H    C15 H17 N5 O1 S1

RESIDUE   65I     76
CONECT      N      3 C10  H1   H2
CONECT      C      4 C1   H4   H5   H6
CONECT      O      1 C5
CONECT      C1     4 C    C2   H7   H8
CONECT      C10    4 N    C9   H9   H10
CONECT      C11    3 C12  O6   O7
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C2     4 C1   C3   H27  H28
CONECT      C20    4 C19  C21  H29  H30
CONECT      C21    4 C20  H31  H32  H33
CONECT      C3     4 C2   C4   H34  H35
CONECT      C4     4 C3   C5   H36  H37
CONECT      C5     3 O    C4   O1
CONECT      C6     4 C7   O1   H38  H39
CONECT      C7     4 C6   C8   O6   H40
CONECT      C8     4 C7   O2   H41  H42
CONECT      C9     4 C10  O5   H43  H44
CONECT      O1     2 C5   C6
CONECT      O2     2 C8   P
CONECT      O3     2 P    H45
CONECT      O4     1 P
CONECT      O5     2 C9   P
CONECT      O6     2 C11  C7
CONECT      O7     1 C11
CONECT      P      4 O2   O3   O4   O5
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C4
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C7
CONECT      H41    1 C8
CONECT      H42    1 C8
CONECT      H43    1 C9
CONECT      H44    1 C9
xxCONECT      H45    1 O3
END   
HET    65I             76
HETNAM     65I (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-
HETNAM   2 65I 12lambda~5~-phosphapentadecan-9-yl undecanoate
FORMUL      65I    C22 H44 N1 O8 P1

RESIDUE   65J     42
CONECT      C4     3 C5   N3   NAW
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  NAW  H4   H5
CONECT      NAW    3 C4   CAJ  CAT
CONECT      C2     3 N1   N3   NAD
CONECT      NAD    3 C2   H6   H7
CONECT      NAE    3 C6   H8   H9
CONECT      CAS    3 C5   CAC  CAT
CONECT      CAC    4 CAS  H10  H11  H12
CONECT      CAT    3 NAW  CAS  SAN
CONECT      SAN    2 CAT  CAQ
CONECT      CAQ    3 SAN  CAI  CAH
CONECT      CAI    3 CAQ  CAO  H13
CONECT      CAH    3 CAQ  CAF  H14
CONECT      CAF    3 CAH  CAG  H15
CONECT      CAG    3 CAF  CAO  H16
CONECT      CAO    3 CAI  CAG  OAM
CONECT      OAM    2 CAO  CAB
CONECT      CAB    4 OAM  H17  H18  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 NAD
CONECT      H7     1 NAD
CONECT      H8     1 NAE
CONECT      H9     1 NAE
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAI
CONECT      H14    1 CAH
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
END   
HET    65J             42
HETNAM     65J 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrro
HETNAM   2 65J lo[2,3-d]pyrimidine-2,4-diamine
FORMUL      65J    C16 H19 N5 O1 S1

RESIDUE   65K     20
CONECT      C26    3 O27  C28  OXT
CONECT      O27    1 C26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C28  C32 H331
CONECT      C34    3 C31  N35  N36
CONECT      N35    2 C34 H351
CONECT      N36    3 C34 H361 H362
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H351    1 N35
CONECT     H361    1 N36
CONECT      OXT    2 C26  HXT
CONECT      HXT    1 OXT
CONECT     H362    1 N36
END   
HET    65K             20
HETNAM     65K 4-carbamimidoylbenzoic acid
FORMUL      65K    C8 H8 N2 O2

RESIDUE   65L     55
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   H2
CONECT      C8     3 N6   C9   C32
CONECT      C10    3 C9   C11  H3
CONECT      N12    3 C13  C11  H4
CONECT      C13    3 N12  C14  N29
CONECT      C15    3 C14  N16  C27
CONECT      C17    3 N16  O18  C25
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  N22  H7   H8
CONECT      C24    4 C19  C23  H9   H10
CONECT      C26    3 C25  C27  H11
CONECT      C28    3 C27  N29  H12
CONECT      O1     2 C2   H13
CONECT      C2     4 O1   C3   H14  H15
CONECT      C3     3 C4   C2   N7
CONECT      N6     3 C5   C8   N7
CONECT      N7     2 C3   N6
CONECT      C9     3 C8   C10  H16
CONECT      C11    3 C10  N12  C30
CONECT      C14    3 C13  C15  H17
CONECT      N16    2 C15  C17
CONECT      O18    2 C17  C19
CONECT      C19    4 C20  C24  O18  H18
CONECT      N22    3 C21  C23  H19
CONECT      C23    4 C24  N22  H21  H22
CONECT      C25    3 C17  C26  H23
CONECT      C27    3 C15  C26  C28
CONECT      N29    2 C13  C28
CONECT      C30    3 C11  F31  C32
CONECT      F31    1 C30
CONECT      C32    3 C8   C30  H24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 N12
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 O1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C9
CONECT      H17    1 C14
CONECT      H18    1 C19
CONECT      H19    1 N22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C32
END   
HET    65L             55
HETNAM     65L [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridi
HETNAM   2 65L n-7-yl)amino]phenyl]pyrazol-3-yl]methanol
FORMUL      65L    C23 H23 F1 N6 O2

RESIDUE   65M     39
CONECT      C17    3 C22  C11  C18
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C17  C21 H221
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  S13
CONECT      C08    3 N07  N09  O10
CONECT      C11    4 C17  N09 H112 H111
CONECT      C12    4 N09 H121 H123 H122
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      N07    3 C04  C08 H071
CONECT      N09    3 C08  C11  C12
CONECT      N16    3 S13 H161 H162
CONECT      O10    1 C08
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      S13    4 C06  N16  O14  O15
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H071    1 N07
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    65M             39
HETNAM     65M 3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide
FORMUL      65M    C15 H17 N3 O3 S1

RESIDUE   65N     38
CONECT      C4     3 C5   N3   CAL
CONECT      C5     3 C4   C6   NAO
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAD    1 CAY
CONECT      CAY    4 FAD  FAE  FAF  OAP
CONECT      FAE    1 CAY
CONECT      FAF    1 CAY
CONECT      OAP    2 CAY  CAS
CONECT      CAS    3 OAP  CAH  CAG
CONECT      CAH    3 CAS  CAJ  H1
CONECT      CAJ    3 CAH  CAT  H2
CONECT      CAG    3 CAS  CAI  H3
CONECT      CAI    3 CAG  CAT  H4
CONECT      CAT    3 CAJ  CAI  NAX
CONECT      NAX    3 CAT  CAA  CAU
CONECT      CAA    4 NAX  H5   H6   H7
CONECT      CAU    3 NAX  NAO  CAK
CONECT      NAO    2 C5   CAU
CONECT      NAC    3 C6   H8   H9
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2   H10  H11
CONECT      CAL    3 C4   CAK  H12
CONECT      CAK    3 CAU  CAL  H13
CONECT      H1     1 CAH
CONECT      H2     1 CAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 NAC
CONECT      H9     1 NAC
CONECT      H10    1 NAB
CONECT      H11    1 NAB
CONECT      H12    1 CAL
CONECT      H13    1 CAK
END   
HET    65N             38
HETNAM     65N N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2
HETNAM   2 65N -d]pyrimidine-2,4,6-triamine
FORMUL      65N    C15 H13 F3 N6 O1

RESIDUE   65O     37
CONECT      C4     3 C5   N3   SAN
CONECT      C5     3 C4   C6   CAQ
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    3 C5   CAA  CAS
CONECT      NAC    3 C6   H4   H5
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2   H6   H7
CONECT      SAN    2 C4   CAS
CONECT      CAS    3 CAQ  SAN  SAM
CONECT      SAM    2 CAS  CAR
CONECT      CAR    3 SAM  CAU  CAG
CONECT      CAU    3 CAR  CAJ  CAT
CONECT      CAJ    3 CAU  CAE  H8
CONECT      CAE    3 CAJ  CAD  H9
CONECT      CAD    3 CAE  CAH  H10
CONECT      CAH    3 CAD  CAT  H11
CONECT      CAT    3 CAU  CAH  CAI
CONECT      CAI    3 CAT  CAF  H12
CONECT      CAF    3 CAI  CAG  H13
CONECT      CAG    3 CAR  CAF  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAC
CONECT      H5     1 NAC
CONECT      H6     1 NAB
CONECT      H7     1 NAB
CONECT      H8     1 CAJ
CONECT      H9     1 CAE
CONECT      H10    1 CAD
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAF
CONECT      H14    1 CAG
END   
HET    65O             37
HETNAM     65O 5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimi
HETNAM   2 65O dine-2,4-diamine
FORMUL      65O    C17 H14 N4 S2

RESIDUE   65P     71
CONECT      C13    3 C15  C12  H1
CONECT      C15    3 C13  C17  H2
CONECT      C17    3 C15  F18  C19
CONECT      C21    3 C12  C19  H3
CONECT      C28    3 C27  C29  C51
CONECT      C01    4 C05  H4   H5   H6
CONECT      C05    3 C01  N06  C51
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  C27
CONECT      N08    3 C07  C09  C23
CONECT      C09    4 N08  C12  H7   H8
CONECT      C12    3 C13  C21  C09
CONECT      F18    1 C17
CONECT      C19    3 C17  C21  F20
CONECT      F20    1 C19
CONECT      C23    3 N08  C25  H9
CONECT      C25    3 C23  C27  H10
CONECT      C27    3 C28  C07  C25
CONECT      C29    3 C28  C30  C46
CONECT      C30    3 C29  C32  H11
CONECT      C32    3 C30  C34  H12
CONECT      C34    3 C32  O35  C45
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C39  H13  H14
CONECT      C39    4 C36  C42  H15  H16
CONECT      C42    4 C39  C45  H17  H18
CONECT      C45    3 C34  C42  C46
CONECT      C46    3 C29  C45  C47
CONECT      C47    4 C46  H19  H20  H21
CONECT      C51    3 C28  C05  C52
CONECT      C52    4 C51  O54  C68  H22
CONECT      O54    2 C52  C55
CONECT      C55    4 O54  C56  C60  C64
CONECT      C56    4 C55  H23  H24  H25
CONECT      C60    4 C55  H26  H27  H28
CONECT      C64    4 C55  H29  H30  H31
CONECT      C68    3 C52  O69  O71
CONECT      O69    1 C68
CONECT      O71    2 C68  H32
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C30
CONECT      H12    1 C32
CONECT      H13    1 C36
CONECT      H14    1 C36
CONECT      H15    1 C39
CONECT      H16    1 C39
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C47
CONECT      H20    1 C47
CONECT      H21    1 C47
CONECT      H22    1 C52
CONECT      H23    1 C56
CONECT      H24    1 C56
CONECT      H25    1 C56
CONECT      H26    1 C60
CONECT      H27    1 C60
CONECT      H28    1 C60
CONECT      H29    1 C64
CONECT      H30    1 C64
CONECT      H31    1 C64
CONECT      H32    1 O71
END   
HET    65P             71
HETNAM     65P (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-m
HETNAM   2 65P ethyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyr
HETNAM   3 65P idin-5-yl]acetic acid
FORMUL      65P    C31 H32 F2 N2 O4

RESIDUE   65Q     35
CONECT      C4     3 C5   N3   SAO
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAD    1 CAX
CONECT      CAX    4 FAD  FAE  FAF  OAM
CONECT      FAE    1 CAX
CONECT      FAF    1 CAX
CONECT      OAM    2 CAX  CAQ
CONECT      CAQ    3 OAM  CAJ  CAH
CONECT      CAJ    3 CAQ  CAR  H1
CONECT      CAH    3 CAQ  CAG  H2
CONECT      CAG    3 CAH  CAI  H3
CONECT      CAI    3 CAG  CAR  H4
CONECT      CAR    3 CAJ  CAI  SAN
CONECT      SAN    2 CAR  CAU
CONECT      CAU    3 SAN  SAO  CAT
CONECT      SAO    2 C4   CAU
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2   H5   H6
CONECT      NAC    3 C6   H7   H8
CONECT      CAT    3 C5   CAU  CAA
CONECT      CAA    4 CAT  H9   H10  H11
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 NAB
CONECT      H6     1 NAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
END   
HET    65Q             35
HETNAM     65Q 5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno
HETNAM   2 65Q [2,3-d]pyrimidine-2,4-diamine
FORMUL      65Q    C14 H11 F3 N4 O1 S2

RESIDUE   65R     59
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C5   C1   H2
CONECT      C8     4 O7   C9   H3   H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C13    4 C12  N14  H7   H8
CONECT      C15    4 N14  C16  H9   H10
CONECT      C17    4 C3   C18  H11  H12
CONECT      C21    3 N20  N22  S25
CONECT      C24    3 C23  S25  H13
CONECT      C26    3 C23  C27  C31
CONECT      C28    3 C27  N29  H14
CONECT      C1     3 C6   C2   H15
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C4   C17  C2
CONECT      O7     2 C5   C8
CONECT      C9     4 C8   C10  H17  H18
CONECT      C11    4 C10  C12  C16  H19
CONECT      C12    4 C13  C11  H20  H21
CONECT      N14    3 C13  C15  H22
CONECT      C16    4 C15  C11  H24  H25
CONECT      C18    3 C17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H26
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  C26  N22
CONECT      S25    2 C21  C24
CONECT      C27    3 C26  C28  H27
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H28
CONECT      C31    3 C26  C30  H29
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C24
CONECT      H14    1 C28
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 N14
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 N20
CONECT      H27    1 C27
CONECT      H28    1 C30
CONECT      H29    1 C31
END   
HET    65R             59
HETNAM     65R 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4
HETNAM   2 65R -yl)-1,3-thiazol-2-yl]acetamide
FORMUL      65R    C24 H28 N4 O2 S1

RESIDUE   65S     10
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O07
CONECT      C03    3 C02  C04  O06
CONECT      C04    4 C03  F05  H2   H3
CONECT      F05    1 C04
CONECT      O06    1 C03
CONECT      O07    1 C02
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
END   
HET    65S             10
HETNAM     65S 3-fluoro-2-oxopropanoic acid
FORMUL      65S    C3 H3 F1 O3

RESIDUE   65T     27
CONECT      OXY    2 C    HXY
CONECT      C      3 OXY  O    CA
CONECT      O      1 C
CONECT      CA     3 C    N3   H2
CONECT      N3     2 CA   O4
CONECT      O4     2 N3   C11
CONECT      C11    4 O4   C01  H3   H4
CONECT      C01    3 C11  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  S07  C05
CONECT      S07    4 C04  NP0  O09  O08
CONECT      NP0    3 S07 HP01 HP02
CONECT      O09    1 S07
CONECT      O08    1 S07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     HP01    1 NP0
CONECT     HP02    1 NP0
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      HXY    1 OXY
CONECT      H2     1 CA
CONECT      H3     1 C11
CONECT      H4     1 C11
END   
HET    65T             27
HETNAM     65T (2E)-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid
FORMUL      65T    C9 H10 N2 O5 S

RESIDUE   65U     47
CONECT      C33    3 C42  C30  C34
CONECT      C38    3 C40  C36  H39
CONECT      C40    3 C38  C42  H41
CONECT      C42    3 C33  C40  H43
CONECT      C36    3 C38  C34  H37
CONECT      C13    3 C15  C11  H14
CONECT      C15    3 C13  C06  O16
CONECT      C11    3 C13  C09  H12
CONECT      C17    4 C20  O16  H19  H18
CONECT      C20    4 C17  N22  C46  H21
CONECT      C30    4 C33  C29  H32  H31
CONECT      C29    3 C30  C27  O44
CONECT      C27    3 C29  C26  H28
CONECT      C26    3 C27  C24  N45
CONECT      C01    4 N05  H04  H03  H02
CONECT      N05    3 C01  C06  C46
CONECT      C06    3 C15  N05  C07
CONECT      C07    3 C06  C09  H08
CONECT      C09    3 C11  C07  H10
CONECT      O16    2 C15  C17
CONECT      N22    3 C20  C24  H23
CONECT      C24    3 C26  N22  O25
CONECT      O25    1 C24
CONECT      C34    3 C33  C36  H35
CONECT      O44    2 C29  N45
CONECT      N45    2 C26  O44
CONECT      C46    3 C20  N05  O47
CONECT      O47    1 C46
CONECT      H39    1 C38
CONECT      H41    1 C40
CONECT      H43    1 C42
CONECT      H37    1 C36
CONECT      H14    1 C13
CONECT      H12    1 C11
CONECT      H19    1 C17
CONECT      H18    1 C17
CONECT      H21    1 C20
CONECT      H32    1 C30
CONECT      H31    1 C30
CONECT      H28    1 C27
CONECT      H04    1 C01
CONECT      H03    1 C01
CONECT      H02    1 C01
CONECT      H08    1 C07
CONECT      H10    1 C09
CONECT      H23    1 N22
CONECT      H35    1 C34
END   
HET    65U             47
HETNAM     65U 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-
HETNAM   2 65U benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
FORMUL      65U    C21 H19 N3 O4

RESIDUE   65V     48
CONECT      C2     3 C3   C7   N12
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   F10
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H3
CONECT      O8     2 C5   H4
CONECT      F10    1 C4
CONECT      N12    3 C2   C13  N16
CONECT      C13    3 N12  C14  H5
CONECT      C14    3 C13  N15  C17
CONECT      N15    2 C14  N16
CONECT      N16    2 N12  N15
CONECT      C17    3 C14  C18  N22
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  N22  C26
CONECT      N22    2 C17  C21
CONECT      C23    3 C20  C24  O27
CONECT      C24    3 C23  C25  H8
CONECT      C25    3 C24  C26  H9
CONECT      C26    3 C21  C25  H10
CONECT      O27    2 C23  C28
CONECT      C28    3 O27  C29  C33
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C31  H12
CONECT      C31    3 C30  C32  H13
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C28  C32  H14
CONECT      C34    3 C32  O35  O36
CONECT      O35    2 C34  H15
CONECT      O36    1 C34
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 O8
CONECT      H5     1 C13
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C33
CONECT      H15    1 O35
END   
HET    65V             48
HETNAM     65V 3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-
HETNAM   2 65V yl]quinolin-5-yl}oxy)benzoic acid
FORMUL      65V    C24 H15 F1 N4 O4

RESIDUE   65W     41
CONECT      OAC    1 CAQ
CONECT      CAQ    3 OAC  OAD  CAW
CONECT      OAD    2 CAQ  H1
CONECT      CAW    4 CAQ  CAA  CAB  OAP
CONECT      CAA    4 CAW  H2   H3   H4
CONECT      CAB    4 CAW  H5   H6   H7
CONECT      OAP    2 CAW  CAR
CONECT      CAR    3 OAP  CAJ  CAI
CONECT      CAJ    3 CAR  CAL  H8
CONECT      CAL    3 CAJ  CAS  H9
CONECT      CAI    3 CAR  CAK  H10
CONECT      CAK    3 CAI  CAS  H11
CONECT      CAS    3 CAL  CAK  CAT
CONECT      CAT    3 CAS  CAV  CAH
CONECT      CAV    3 CAT  CAO  CAU
CONECT      CAO    3 CAV  CAF  H12
CONECT      CAF    3 CAO  CAE  H13
CONECT      CAE    3 CAF  CAM  H14
CONECT      CAM    3 CAE  CAU  H15
CONECT      CAU    3 CAV  CAM  CAN
CONECT      CAN    3 CAU  CAG  H16
CONECT      CAG    3 CAN  CAH  H17
CONECT      CAH    3 CAT  CAG  H18
CONECT      H1     1 OAD
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAJ
CONECT      H9     1 CAL
CONECT      H10    1 CAI
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAF
CONECT      H14    1 CAE
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAG
CONECT      H18    1 CAH
END   
HET    65W             41
HETNAM     65W 2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid
FORMUL      65W    C20 H18 O3

RESIDUE   65X     47
CONECT      C10    3 C11  C5   C9
CONECT      C11    3 C10  C16  C12
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C16  C14  H2
CONECT      C16    3 C11  C15  H3
CONECT      C17    3 C9   N25  N28
CONECT      C20    4 C21  N18  H4   H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C23    4 C22  C24  H10  H11
CONECT      C24    4 C23  N18  H12  H13
CONECT      C1     3 C2   C6   CL
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C2   C4   H15
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C1   C5   H16
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   N18
CONECT      C9     3 C10  C17  C8
CONECT      C12    3 C11  C13  H17
CONECT      C14    3 C13  C15  H18
CONECT      N18    3 C20  C24  C8
CONECT      CL     1 C1
CONECT      N25    3 C17  N26  H19
CONECT      N26    2 N25  N27
CONECT      N27    2 N26  N28
CONECT      N28    2 C17  N27
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C6
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 N25
END   
HET    65X             47
HETNAM     65X 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-y
HETNAM   2 65X l)quinoline
FORMUL      65X    C21 H19 Cl1 N6

RESIDUE   65Y     48
CONECT      C10    3 C13  C9   H1
CONECT      C11    3 C8   C12  H2
CONECT      C13    3 C10  C7   C12
CONECT      C15    3 C17  C14  N16
CONECT      C17    4 C15  C22  C23  H3
CONECT      C19    3 C14  O20  O21
CONECT      C22    4 C17  H4   H5   H6
CONECT      C23    4 C17  H7   H8   H9
CONECT      C24    4 C25  C26  C4   H10
CONECT      C25    4 C24  H11  H12  H13
CONECT      C26    4 C24  H14  H15  H16
CONECT      C1     3 C2   C6   H17
CONECT      C2     3 C1   C3   H18
CONECT      C3     3 C2   C4   H19
CONECT      C4     3 C24  C3   C5
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C13  C6   C14
CONECT      C8     3 C11  C9   H21
CONECT      C9     3 C10  C8   CL1
CONECT      C12    3 C11  C13  N16
CONECT      C14    3 C15  C19  C7
CONECT      N16    2 C15  C12
CONECT      CL1    1 C9
CONECT      O20    2 C19  H22
CONECT      O21    1 C19
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C5
CONECT      H21    1 C8
CONECT      H22    1 O20
END   
HET    65Y             48
HETNAM     65Y 6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3
HETNAM   2 65Y -carboxylic acid
FORMUL      65Y    C22 H22 Cl1 N1 O2

RESIDUE   65Z     45
CONECT      N1     3 C2   C6   C14
CONECT      C2     4 N1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 N1   C5   H9   H10
CONECT      C7     3 C8   C10  CL2
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C12  CL1
CONECT      C10    3 C7   C11  H12
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C9   C11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N1   N13  C15
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C11  C15  C22
CONECT      CL1    1 C9
CONECT      CL2    1 C7
CONECT      C19    3 C15  O20  O21
CONECT      O20    2 C19  H13
CONECT      O21    1 C19
CONECT      C22    3 C16  C23  C27
CONECT      C23    3 C22  C26  H14
CONECT      C24    3 C25  C26  H15
CONECT      C25    3 C24  C27  H16
CONECT      C26    3 C23  C24  H17
CONECT      C27    3 C22  C25  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H13    1 O20
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C27
END   
HET    65Z             45
HETNAM     65Z 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-car
HETNAM   2 65Z boxylic acid
FORMUL      65Z    C21 H18 Cl2 N2 O2

RESIDUE   660     62
CONECT      C1     4 C2   O6   N13  H1
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O6   H4
CONECT      C5     4 C4   O8   H5   H6
CONECT      O6     2 C1   C4
CONECT      O7     2 C3   H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O12
CONECT      O10    2 P9   H8
CONECT      O11    1 P9
CONECT      O12    2 P9   P22
CONECT      N13    3 C1   C18  C19
CONECT      N15    3 C19  C20  H9
CONECT      C17    3 C18  C20  H10
CONECT      C18    3 N13  C17  H11
CONECT      C19    3 N13  N15  O19
CONECT      O19    1 C19
CONECT      C20    3 N15  C17  O20
CONECT      O20    1 C20
CONECT      O21    2 C2   H12
CONECT      P22    4 O12  O23  O24  C45
CONECT      O23    2 P22  H13
CONECT      O24    1 P22
CONECT      O36    2 C37  C41
CONECT      C37    4 O36  C38  C46  H14
CONECT      C38    4 C37  C39  O42  H15
CONECT      C39    4 C38  C40  O43  H16
CONECT      C40    4 C39  C41  O44  H17
CONECT      C41    4 O36  C40  C45  H18
CONECT      O42    2 C38  H19
CONECT      O43    2 C39  H20
CONECT      O44    2 C40  H21
CONECT      C45    4 P22  C41  H22  H23
CONECT      C46    4 C37  O47  H24  H25
CONECT      O47    2 C46  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 O7
xxCONECT      H8     1 O10
CONECT      H9     1 N15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 O21
xxCONECT      H13    1 O23
CONECT      H14    1 C37
CONECT      H15    1 C38
CONECT      H16    1 C39
CONECT      H17    1 C40
CONECT      H18    1 C41
CONECT      H19    1 O42
CONECT      H20    1 O43
CONECT      H21    1 O44
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 O47
END   
HET    660             62
HETSYN     660 UDP-glucose phosphonate
HETNAM     660 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)py
HETNAM   2 660 rimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxid
HETNAM   3 660 anyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6
HETNAM   4 660 -(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]p
HETNAM   5 660 hosphinic acid
FORMUL      660    C16 H26 N2 O16 P2

RESIDUE   662     72
CONECT      N1     3 C2   C4   C9
CONECT      C2     4 N1   C3   O10  H2
CONECT      C3     4 C2   C8   O11  H3
CONECT      C4     3 N1   C5   N19
CONECT      C5     3 C4   N6   C18
CONECT      N6     2 C5   C9
CONECT      C7     3 C13  C16  C17
CONECT      C8     4 C3   C14  C15  H8
CONECT      C9     3 N1   N6   H9
CONECT      O10    2 C2   C15
CONECT      O11    2 C3  HO11
CONECT      C12    3 C13  O20  C23
CONECT      C13    3 C7   C12  O33
CONECT      C14    4 C8   H14 H14A H14B
CONECT      C15    4 C8   O10  C26  H15
CONECT      C16    3 C7   C21  H16
CONECT      C17    3 C7   O27  N28
CONECT      C18    3 C5   N22  N32
CONECT      N19    2 C4   C24
CONECT      O20    2 C12 HO20
CONECT      C21    3 C16  C23  C25
CONECT      N22    2 C18  C24
CONECT      C23    3 C12  C21  H23
CONECT      C24    3 N19  N22  H24
CONECT      C25    3 C21  C30  C31
CONECT      C26    3 C15  C29  H26
CONECT      O27    1 C17
CONECT      N28    3 C17  C38 HN28
CONECT      C29    3 C26  C38  H29
CONECT      C30    3 C25  C36  H30
CONECT      C31    3 C25  C35  H31
CONECT      N32    3 C18  C39 HN32
CONECT      O33    2 C13 HO33
CONECT      C34    3 C35  C36  F37
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C30  C34  H36
CONECT      F37    1 C34
CONECT      C38    4 N28  C29  H38 H38A
CONECT      C39    4 N32  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO11    1 O11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN32    1 N32
CONECT     HO33    1 O33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    662             72
HETNAM     662 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R
HETNAM   2 662 )-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxola
HETNAM   3 662 n-2-yl]prop-2-enyl]benzamide
FORMUL      662    C29 H31 F1 N6 O5

RESIDUE   663     53
CONECT      C34    4 N33 H341 H342 H343
CONECT      N33    3 C34  C32  C29
CONECT      C32    3 N33  C31  H32
CONECT      C31    3 C32  N30  H31
CONECT      N30    2 C31  C29
CONECT      C29    3 N33  N30  C28
CONECT      C28    4 C29  C25 H281 H282
CONECT      C25    3 C28  C26  C24
CONECT      C26    3 C25  CL3  C22
CONECT      CL3    1 C26
CONECT      C24    3 C25  S23  H24
CONECT      S23    2 C24  C22
CONECT      C22    3 C26  S23  C20
CONECT      C20    3 C22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C12 HN19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  O17  C14
CONECT      O17    2 C13  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  O10  N7
CONECT      O10    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     3 N7   C6   N2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   CL1  C3
CONECT      CL1    1 C4
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C1   C3
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 C24
CONECT     HN19    1 N19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    663             53
HETNAM     663 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CA
HETNAM   2 663 RBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)
HETNAM   3 663 METHYL]THIOPHENE-2-CARBOXAMIDE
FORMUL      663    C23 H18 Cl3 N5 O3 S1

RESIDUE   664     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      C6     3 N1   C5   H6
CONECT      N3     2 C2   C4
CONECT      N7     3 C2   C8   H7
CONECT      C4     3 N3   C5   C26
CONECT      C5     3 C6   C4   H5
CONECT      C26    3 C4   N27  C28
CONECT      C8     3 N7   C9   C13
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C8   C10  O14
CONECT      C11    3 C10  C12  HA
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C11  C13  N15
CONECT      O14    2 C9   C22
CONECT      N15    3 C12  C16  C20
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  C21
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 N15  C19 H201 H202
CONECT      C21    4 N18 H211 H212 H213
CONECT      C22    4 O14  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      N27    3 C26  C30  C36
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 N27  C29  C31
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    3 C29  N33  O35
CONECT      O35    1 C34
CONECT      C36    4 N27 H361 H362 H363
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      HA     1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H28    1 C28
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
END   
HET    664             62
HETNAM     664 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO
HETNAM   2 664 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO
HETNAM   3 664 -4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      664    C24 H26 F3 N7 O2

RESIDUE   665     43
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C22 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      BR1    1 C18
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 BR1  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N13  C17  C21
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    665             43
HETNAM     665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-
HETNAM   2 665 CARBOXAMIDE
FORMUL      665    C17 H21 Br1 N2 O2

RESIDUE   666     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I54
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C15  C19
CONECT      C15    3 C12  C16  N26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C12  C18  O45
CONECT      N26    3 C15  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C37    3 C30  N38  C42
CONECT      N38    2 C37  N39
CONECT      N39    3 N38  C40  H39
CONECT      C40    3 N39  C41  O46
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C37  C41  C47  H42
CONECT      O45    1 C19
CONECT      O46    1 C40
CONECT      C47    4 C42 H471 H472 H473
CONECT      I54    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H26    1 N26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H39    1 N39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    666             54
HETSYN     666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AM
HETSYN   2 666 INO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
HETNAM     666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}P
HETNAM   2 666 HENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
FORMUL      666    C24 H24 I1 N3 O2

RESIDUE   667     36
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   O5   O4
CONECT      C10    4 C7   C14 H101 H102
CONECT      C11    4 C8   C12 H111 H112
CONECT      O5     1 C9
CONECT      O4     2 C5   C9
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C10  C13 H141 H142
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    667             36
HETNAM     667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRA
HETNAM   2 667 N-3-O-SULFAMATE
FORMUL      667    C14 H15 N1 O5 S1

RESIDUE   668     70
CONECT      F2     1 C24
CONECT      C24    4 F2   F    F1   C3
CONECT      F      1 C24
CONECT      F1     1 C24
CONECT      C3     4 C24  O    C1   C4
CONECT      O      2 C3   H1
CONECT      C1     4 C3   C2   C    H2
CONECT      C2     4 C1   H3   H4   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      C4     3 C3   O1   N
CONECT      O1     1 C4
CONECT      N      3 C4   C9   C5
CONECT      C9     4 N    C8   H9   H10
CONECT      C8     4 C9   C7   H11  H12
CONECT      C7     4 C8   C6   C10  H13
CONECT      C6     4 C7   C5   H14  H15
CONECT      C5     4 N    C6   H16  H17
CONECT      C10    4 C7   C14  C11  H18
CONECT      C14    4 C10  C13  H19  H20
CONECT      C13    4 C14  N1   H21  H22
CONECT      N1     3 C13  C12  C15
CONECT      C12    4 N1   C11  H23  H24
CONECT      C11    4 C10  C12  H25  H26
CONECT      C15    3 N1   C23  C16
CONECT      C23    3 C15  C22  H27
CONECT      C22    3 C23  CL   C18
CONECT      CL     1 C22
CONECT      C18    3 C22  C17  C19
CONECT      C17    3 C18  C16  H28
CONECT      C16    3 C15  C17  H29
CONECT      C19    3 C18  O2   N2
CONECT      O2     1 C19
CONECT      N2     3 C19  C21  C20
CONECT      C21    4 N2   H30  H31  H32
CONECT      C20    4 N2   H33  H34  H35
CONECT      H1     1 O
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C10
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C23
CONECT      H28    1 C17
CONECT      H29    1 C16
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C20
END   
HET    668             70
HETNAM     668 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromet
HETNAM   2 668 hyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzam
HETNAM   3 668 ide
FORMUL      668    C25 H35 Cl1 F3 N3 O3

RESIDUE   669     51
CONECT      O01    2 C02  H01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  C27
CONECT      C10    3 N09  C11  C28
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O15  C25
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  CL9  C20
CONECT      CL9    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  CL4
CONECT      CL4    1 C23
CONECT      C25    3 C14  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N09  C12  C26
CONECT      C28    3 C10  O29  O30
CONECT      O29    2 C28  H29
CONECT      O30    1 C28
CONECT      H01    1 O01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 O29
END   
HET    669             51
HETNAM     669 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE
HETNAM   2 669 -2-CARBOXYLIC ACID
FORMUL      669    C22 H21 Cl2 N1 O5

RESIDUE   66A     62
CONECT      C10    3 C11  C15  C08
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  O16
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C10  C14  H4
CONECT      C19    3 C20  C18  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C27    4 C29  C26  C28  H9
CONECT      C31    4 C32  N30  H10  H11
CONECT      C32    4 C31  C33  H12  H13
CONECT      C33    4 C32  N30  H14  H15
CONECT      N24    3 C06  H16  H17
CONECT      C29    4 C27  N30  H18  H19
CONECT      C26    4 C27  C25  H20  H21
CONECT      C28    4 C27  C25  H22  H23
CONECT      C25    4 C26  C28  N01  H24
CONECT      N30    3 C31  C33  C29
CONECT      C06    3 N24  N05  C07
CONECT      N05    2 C06  C04
CONECT      C04    3 N05  N03  H26
CONECT      C07    3 C06  C02  C08
CONECT      C02    3 C07  N03  N01
CONECT      N03    2 C04  C02
CONECT      N01    3 C25  C02  C09
CONECT      C08    3 C10  C07  C09
CONECT      C09    3 N01  C08  H27
CONECT      O16    2 C12  C17
CONECT      C17    4 O16  C18  H28  H29
CONECT      C18    3 C19  C17  C23
CONECT      C23    3 C22  C18  H30
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 N24
CONECT      H17    1 N24
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C25
CONECT      H26    1 C04
CONECT      H27    1 C09
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C23
END   
HET    66A             62
HETNAM     66A 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzylo
HETNAM   2 66A xy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      66A    C27 H29 N5 O1

RESIDUE   66B     63
CONECT      O25    1 C24
CONECT      C24    3 O25  O26  C23
CONECT      O26    2 C24  H1
CONECT      C23    4 C24  C22  H2   H3
CONECT      C22    4 C23  C21  H4   H5
CONECT      C21    4 C22  C20  H6   H7
CONECT      C20    4 C21  C19  H8   H9
CONECT      C19    3 C20  O27  C18
CONECT      O27    1 C19
CONECT      C18    4 C19  C17  H10  H11
CONECT      C17    3 C18  C16  H12
CONECT      C16    3 C17  C15  H14
CONECT      C15    4 C16  C14  H16  H17
CONECT      C14    4 C15  C13  H18  H19
CONECT      C13    3 C14  C12  H20
CONECT      C12    3 C13  C11  H21
CONECT      C11    4 C12  C10  H22  H23
CONECT      C10    3 C11  C9   H24
CONECT      C9     3 C10  C8   H25
CONECT      C8     4 C9   C7   H26  H27
CONECT      C7     3 C8   C6   H28
CONECT      C6     3 C7   C5   H29
CONECT      C5     4 C6   C4   H30  H31
CONECT      C4     3 C5   C3   H32
CONECT      C3     3 C4   C2   H33
CONECT      C2     4 C3   C1   H34  H35
CONECT      C1     4 C2   H36  H37  H38
CONECT      H1     1 O26
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H14    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C9
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C7
CONECT      H29    1 C6
CONECT      H30    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C4
CONECT      H33    1 C3
CONECT      H34    1 C2
CONECT      H35    1 C2
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C1
END   
HET    66B             63
HETNAM     66B (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-penta
HETNAM   2 66B enoic acid
FORMUL      66B    C24 H36 O3

RESIDUE   66C     62
CONECT      OBE    1 CBD
CONECT      CBD    3 OBE  CF   NAU
CONECT      CF     4 CBD  CH   H1   H2
CONECT      CH     4 CF   NBH  H3   H4
CONECT      NBH    3 CH   H5   H6
CONECT      CAT    4 NAU  CAV  H8   H9
CONECT      NAU    3 CBD  CAT  CAP
CONECT      CAP    3 NAU  CAO  CAQ
CONECT      CAO    3 CAP  CAN  H10
CONECT      CAN    3 CAO  CAS  H11
CONECT      CAS    3 CAN  CAR  H12
CONECT      CAR    3 CAS  CAQ  H13
CONECT      CAQ    3 CAP  CAR  CAY
CONECT      CAY    3 CAQ  N03  CAX
CONECT      N03    2 CAY  N02
CONECT      N02    2 N03  N01
CONECT      CAV    3 CAT  CAZ  CAW
CONECT      CAZ    3 CAV  CBA  H14
CONECT      CBA    3 CAZ  CBB  H15
CONECT      CBB    3 CBA  CBC  H16
CONECT      CBC    3 CBB  CAW  H17
CONECT      CAW    3 CAV  CBC  CAX
CONECT      CAX    3 CAY  CAW  N01
CONECT      N01    3 N02  CAX  CZ
CONECT      CZ     3 N01  CE2  CE1
CONECT      CE2    3 CZ   CD2  H18
CONECT      CD2    3 CE2  CG   H19
CONECT      CE1    3 CZ   CD1  H20
CONECT      CD1    3 CE1  CG   H21
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H22  H23
CONECT      CA     4 CB   N    C    H24
CONECT      N      3 CA   H25  H26
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      H1     1 CF
CONECT      H2     1 CF
CONECT      H3     1 CH
CONECT      H4     1 CH
CONECT      H5     1 NBH
CONECT      H6     1 NBH
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAO
CONECT      H11    1 CAN
CONECT      H12    1 CAS
CONECT      H13    1 CAR
CONECT      H14    1 CAZ
CONECT      H15    1 CBA
CONECT      H16    1 CBB
CONECT      H17    1 CBC
CONECT      H18    1 CE2
CONECT      H19    1 CD2
CONECT      H20    1 CE1
CONECT      H21    1 CD1
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 CA
CONECT      H25    1 N
CONECT      H26    1 N
CONECT      O1     2 C    H7
CONECT      H7     1 O1
END   
HET    66C             62
HETNAM     66C 4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]tr
HETNAM   2 66C iazolo[4,5-d]azocin-1-yl]-L-phenylalanine
FORMUL      66C    C27 H26 N6 O3

RESIDUE   66D     28
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   CB2  C
CONECT      CB     4 CA   CC   H4   H5
CONECT      CC     4 CB   CD2  CD   H6
CONECT      CD2    4 CC   H7   H8   H9
CONECT      CD     4 CC   CE   H10  H11
CONECT      CE     4 CD   H12  H13  H14
CONECT      CB2    4 CA   H15  H16  H17
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CC
CONECT      H7     1 CD2
CONECT      H8     1 CD2
CONECT      H9     1 CD2
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H14    1 CE
CONECT      H15    1 CB2
CONECT      H16    1 CB2
CONECT      H17    1 CB2
CONECT      HXT    1 OXT
END   
HET    66D             28
HETNAM     66D (4R)-2,4-dimethyl-L-norleucine
FORMUL      66D    C8 H17 N1 O2

RESIDUE   66E     25
CONECT      C1     4 N    C2   H1   H2
CONECT      N      3 C1   CA   H3
CONECT      CA     4 N    CB   C    H5
CONECT      CB     4 CA   CG1  CG2  H6
CONECT      CG1    4 CB   H7   H8   H9
CONECT      CG2    4 CB   H10  H11  H12
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C2     4 C1   H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 CG1
CONECT      H10    1 CG2
CONECT      H11    1 CG2
CONECT      H12    1 CG2
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      O1     2 C    H4
CONECT      H4     1 O1
END   
HET    66E             25
HETNAM     66E N-ethyl-L-valine
FORMUL      66E    C7 H15 N1 O2

RESIDUE   66F     45
CONECT      C1     3 C2   C13  C17
CONECT      C2     4 C1   C3   C4   N8
CONECT      C3     4 C2   H1   H2   H3
CONECT      C4     4 C2   S5   H4   H5
CONECT      S5     4 C4   N6   O11  O12
CONECT      N6     3 S5   C7   C10
CONECT      C7     3 N6   N8   N9
CONECT      N8     2 C2   C7
CONECT      N9     3 C7   H6   H7
CONECT      C10    4 N6   H8   H9   H10
CONECT      O11    1 S5
CONECT      O12    1 S5
CONECT      C13    3 C1   C14  H11
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C1   C16  F18
CONECT      F18    1 C17
CONECT      N19    3 C14  C26  H14
CONECT      C20    3 C21  C25  H15
CONECT      C21    3 C20  C22  F28
CONECT      C22    3 C21  N23  H16
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C20  C24  H17
CONECT      C26    3 N19  C24  O27
CONECT      O27    1 C26
CONECT      F28    1 C21
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 N9
CONECT      H7     1 N9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 N19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C25
END   
HET    66F             45
HETNAM     66F N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro
HETNAM   2 66F -2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyri
HETNAM   3 66F dine-2-carboxamide
FORMUL      66F    C17 H17 F2 N5 O3 S1

RESIDUE   66G     24
CONECT      C      3 N1   CA   O21
CONECT      N      3 CA   C78  HN
CONECT      C1     3 S10  CA1  OXT
CONECT      N1     2 C    CA1
CONECT      CA     4 C    N    C80  HA
CONECT      S10    2 C1  HS10
CONECT      O21    2 C    C83
CONECT      O26    1 C83
CONECT      C78    4 N    C79  H78 H78A
CONECT      C79    4 C78  C80  H79 H79A
CONECT      C80    4 CA   C79  H80 H80A
CONECT      C83    3 O21  O26  CA1
CONECT      CA1    3 C1   N1   C83
CONECT      OXT    2 C1   HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HS10    1 S10
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT      HXT    1 OXT
END   
HET    66G             24
HETNAM     66G (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidi
HETNAM   2 66G n-2-yl]-1,3-oxazol-5(4H)-one
FORMUL      66G    C8 H10 N2 O3 S1

RESIDUE   66H     46
CONECT      C1     4 C2   N5   C9   C10
CONECT      C2     3 C1   N3   O8
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   N5   N6
CONECT      N5     3 C1   C4   H19
CONECT      C7     4 N3   H1   H2   H3
CONECT      C9     3 C1   C16  C20
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C16    3 C9   C17  H9
CONECT      C17    3 C16  C18  N21
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C9   C19  H12
CONECT      N6     2 C4   H13
CONECT      O8     1 C2
CONECT      N21    3 C17  C22  H15
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  O25  C28
CONECT      O25    2 C24  C26
CONECT      C26    3 O25  C27  H16
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C24  C27  H18
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 N6
CONECT      H15    1 N21
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 N5
END   
HET    66H             46
HETNAM     66H N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolid
HETNAM   2 66H in-4-yl]phenyl}furan-2-carboxamide
FORMUL      66H    C21 H18 N4 O3

RESIDUE   66I     62
CONECT      C24    4 C25  C23  N33  H1
CONECT      C26    3 C27  C25  C32
CONECT      C27    3 C26  C28  H2
CONECT      C28    3 C27  C29  H3
CONECT      C29    3 C28  C31  O30
CONECT      C25    4 C24  C26  H4   H5
CONECT      C31    3 C29  C32  H6
CONECT      C32    3 C26  C31  H7
CONECT      C10    4 F11  F12  O09  H8
CONECT      C23    3 C24  N22  O34
CONECT      C15    4 C38  N14  O16  H9
CONECT      C17    4 C18  C36  O16  H10
CONECT      C18    4 C17  O19  H11  H12
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05  H13
CONECT      C06    3 C07  N05  N14
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  N13  O09
CONECT      C36    4 C17  C38  O37  H14
CONECT      C38    4 C15  C36  O39  H15
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      N01    3 C02  H16  H17
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N13    2 C08  N14
CONECT      N14    3 C15  C06  N13
CONECT      N22    3 C23  S20  H18
CONECT      N33    3 C24  H19  H20
CONECT      O09    2 C10  C08
CONECT      O16    2 C15  C17
CONECT      O19    2 C18  S20
CONECT      O21    1 S20
CONECT      O30    2 C29  H22
CONECT      O34    1 C23
CONECT      O35    1 S20
CONECT      O37    2 C36  H23
CONECT      O39    2 C38  H24
CONECT      S20    4 N22  O19  O21  O35
CONECT      H1     1 C24
CONECT      H2     1 C27
CONECT      H3     1 C28
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C31
CONECT      H7     1 C32
CONECT      H8     1 C10
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C04
CONECT      H14    1 C36
CONECT      H15    1 C38
CONECT      H16    1 N01
CONECT      H17    1 N01
CONECT      H18    1 N22
CONECT      H19    1 N33
CONECT      H20    1 N33
CONECT      H22    1 O30
CONECT      H23    1 O37
CONECT      H24    1 O39
END   
HET    66I             62
HETNAM     66I {(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazo
HETNAM   2 66I lo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methy
HETNAM   3 66I l [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate 
HETNAM   4 66I (non-preferred name)
FORMUL      66I    C20 H23 F2 N7 O9 S1

RESIDUE   66J     43
CONECT      C1     3 C20  C2   C6
CONECT      C11    3 N10  N12  N15
CONECT      C14    4 C13  H1   H2   H3
CONECT      C17    4 N10  H4   H5   H6
CONECT      C21    3 C20  C22  H7
CONECT      C20    3 C1   C21  S19
CONECT      C24    2 C3   C25
CONECT      C22    3 C21  C7  CL23
CONECT      C26    4 C25  H8   H9   H10
CONECT      C13    4 C14  C7   C8   N12
CONECT      C2     3 C1   C3   H11
CONECT      C4     3 C3   N5   H12
CONECT      C6     3 C1   N5   H13
CONECT      C7     3 C22  C13  S19
CONECT      C8     4 C13  S9   H14  H15
CONECT      C3     3 C24  C2   C4
CONECT      N5     2 C4   C6
CONECT      S9     4 C8   N10  O16  O18
CONECT      N10    3 C11  C17  S9
CONECT      N12    3 C11  C13  H16
CONECT      N15    2 C11  H17
CONECT      O16    1 S9
CONECT      O18    1 S9
CONECT      S19    2 C20  C7
CONECT     CL23    1 C22
CONECT      C25    2 C24  C26
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 N12
CONECT      H17    1 N15
END   
HET    66J             43
HETNAM     66J (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]t
HETNAM   2 66J hiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1
HETNAM   3 66J ,1-dioxide
FORMUL      66J    C17 H17 Cl1 N4 O2 S2

RESIDUE   66K     79
CONECT      CAX    4 CAV  NBO  H1   H2
CONECT      CAV    4 CAX  NBN  H3   H4
CONECT      NBN    3 CAV  CAB  CAW
CONECT      CAB    4 NBN  H6   H7   H8
CONECT      CAW    4 NBN  CAY  H9   H10
CONECT      CAY    4 CAW  NBO  H11  H12
CONECT      NBO    3 CAX  CAY  CAZ
CONECT      CAZ    4 NBO  CBJ  H14  H15
CONECT      CBJ    3 CAZ  CBL  CAN
CONECT      CBL    3 CBJ  CBQ  CAQ
CONECT      CBQ    4 CBL  FAF  FAG  FAE
CONECT      FAF    1 CBQ
CONECT      FAG    1 CBQ
CONECT      FAE    1 CBQ
CONECT      CAQ    3 CBL  CBI  H16
CONECT      CAN    3 CBJ  CAM  H17
CONECT      CAM    3 CAN  CBI  H18
CONECT      CBI    3 CAQ  CAM  CBD
CONECT      CBD    3 CBI  OAC  NBB
CONECT      OAC    1 CBD
CONECT      NBB    3 CBD  CBG  H19
CONECT      CBG    3 NBB  CAP  CAL
CONECT      CAP    3 CBG  CBK  H20
CONECT      CAL    3 CBG  CAK  H21
CONECT      CAK    3 CAL  CBF  H22
CONECT      CBF    3 CAK  CAA  CBK
CONECT      CAA    4 CBF  H23  H24  H25
CONECT      CBK    3 CAP  CBF  OBC
CONECT      OBC    2 CBK  CBM
CONECT      CBM    4 OBC  CAS  CAR  H26
CONECT      CAS    4 CBM  CAU  H27  H28
CONECT      CAU    4 CAS  NBP  H29  H30
CONECT      CAR    4 CBM  CAT  H31  H32
CONECT      CAT    4 CAR  NBP  H33  H34
CONECT      NBP    3 CAU  CAT  CBE
CONECT      CBE    3 NBP  OAD  CBH
CONECT      OAD    1 CBE
CONECT      CBH    3 CBE  CAJ  CAO
CONECT      CAJ    3 CBH  CAH  H35
CONECT      CAH    3 CAJ  CAI  H36
CONECT      CAI    3 CAH  NBA  H37
CONECT      NBA    2 CAI  CAO
CONECT      CAO    3 CBH  NBA  H38
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CAQ
CONECT      H17    1 CAN
CONECT      H18    1 CAM
CONECT      H19    1 NBB
CONECT      H20    1 CAP
CONECT      H21    1 CAL
CONECT      H22    1 CAK
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CBM
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H29    1 CAU
CONECT      H30    1 CAU
CONECT      H31    1 CAR
CONECT      H32    1 CAR
CONECT      H33    1 CAT
CONECT      H34    1 CAT
CONECT      H35    1 CAJ
CONECT      H36    1 CAH
CONECT      H37    1 CAI
CONECT      H38    1 CAO
END   
HET    66K             79
HETNAM     66K 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(p
HETNAM   2 66K yridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifl
HETNAM   3 66K uoromethyl)benzamide
FORMUL      66K    C32 H36 F3 N5 O3

RESIDUE   66L     72
CONECT      CAS    4 CAP  NBP  H1   H2
CONECT      CAP    4 CAS  OBB  H3   H4
CONECT      OBB    2 CAP  CAQ
CONECT      CAQ    4 OBB  CAT  H5   H6
CONECT      CAT    4 CAQ  NBP  H7   H8
CONECT      NBP    3 CAS  CAT  CAU
CONECT      CAU    4 NBP  CAR  H10  H11
CONECT      CAR    4 CAU  OBC  H12  H13
CONECT      OBC    2 CAR  CBK
CONECT      CBK    3 OBC  CAO  NAX
CONECT      CAO    3 CBK  CBN  H14
CONECT      NAX    2 CBK  CAM
CONECT      CAM    3 NAX  CBO  H15
CONECT      CBO    3 CAM  CBN  CBM
CONECT      CBN    3 CAO  CBO  NAY
CONECT      NAY    2 CBN  CAE
CONECT      CAE    3 NAY  CAF  H16
CONECT      CAF    3 CAE  CBM  H17
CONECT      CBM    3 CBO  CAF  OBD
CONECT      OBD    2 CBM  CBL
CONECT      CBL    3 OBD  CBJ  CAL
CONECT      CBJ    3 CBL  FAD  CAN
CONECT      FAD    1 CBJ
CONECT      CAN    3 CBJ  CBI  H18
CONECT      CAL    3 CBL  CAK  H19
CONECT      CAK    3 CAL  CBI  H20
CONECT      CBI    3 CAN  CAK  NBA
CONECT      NBA    3 CBI  CBF  H21
CONECT      CBF    3 NBA  OAB  CBQ
CONECT      OAB    1 CBF
CONECT      CBQ    4 CBF  CAV  CAW  CBE
CONECT      CAV    4 CBQ  CAW  H22  H23
CONECT      CAW    4 CBQ  CAV  H24  H25
CONECT      CBE    3 CBQ  OAA  NAZ
CONECT      OAA    1 CBE
CONECT      NAZ    3 CBE  CBH  H26
CONECT      CBH    3 NAZ  CAI  CAJ
CONECT      CAI    3 CBH  CAG  H27
CONECT      CAG    3 CAI  CBG  H28
CONECT      CBG    3 CAG  FAC  CAH
CONECT      FAC    1 CBG
CONECT      CAH    3 CBG  CAJ  H29
CONECT      CAJ    3 CBH  CAH  H30
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAN
CONECT      H19    1 CAL
CONECT      H20    1 CAK
CONECT      H21    1 NBA
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H24    1 CAW
CONECT      H25    1 CAW
CONECT      H26    1 NAZ
CONECT      H27    1 CAI
CONECT      H28    1 CAG
CONECT      H29    1 CAH
CONECT      H30    1 CAJ
END   
HET    66L             72
HETNAM     66L N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphth
HETNAM   2 66L yridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane
HETNAM   3 66L -1,1-dicarboxamide
FORMUL      66L    C31 H29 F2 N5 O5

RESIDUE   66M     63
CONECT      N1     2 C    C3
CONECT      C2     3 N2   C1   N
CONECT      N3     3 C4   C5   C
CONECT      C4     3 N3   N4   H1
CONECT      C5     4 N3   C6   O    H2
CONECT      C6     4 C5   C7   O16  H3
CONECT      C8     4 C7   C9   O    H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C14    4 C15  C13  H9   H10
CONECT      C15    3 C14  O14  N6
CONECT      C16    4 C17  N6   C52  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    3 C17  O11  O2
CONECT      C7     4 C6   C8   O15  H15
CONECT      N2     3 C2   H16  H17
CONECT      C9     3 C8   N5   O1
CONECT      C10    4 C11  N5   H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      N4     2 C4   C1
CONECT      O14    1 C15
CONECT      N5     3 C9   C10  H22
CONECT      O1     1 C9
CONECT      O      2 C5   C8
CONECT      O15    2 C7   H23
CONECT      O16    2 C6   H24
CONECT      C1     3 C2   N4   C
CONECT      C      3 N1   N3   C1
CONECT      C3     3 N1   N    H25
CONECT      N      2 C2   C3
CONECT      N6     3 C15  C16  H26
CONECT      C52    3 C16  O13  O12
CONECT      O13    2 C52  H27
CONECT      O12    1 C52
CONECT      O11    1 C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H15    1 C7
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N5
CONECT      H23    1 O15
CONECT      H24    1 O16
CONECT      H25    1 C3
CONECT      H26    1 N6
CONECT      H27    1 O13
CONECT      O2     2 C18  H14
CONECT      H14    1 O2
END   
HET    66M             63
HETNAM     66M (2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3
HETNAM   2 66M ,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoy
HETNAM   3 66M l]amino}butanedioic acid (non-preferred name)
FORMUL      66M    C20 H27 N7 O9

RESIDUE   66N     14
CONECT      O3     1 C34
CONECT      N11    3 C33  H1   H2
CONECT      C33    4 N11  C35  C34  H4
CONECT      C35    4 C33  H5   H6   H7
CONECT      C34    3 O3   C33  N12
CONECT      N12    3 C34  H8   H9
CONECT      H1     1 N11
CONECT      H2     1 N11
CONECT      H4     1 C33
CONECT      H5     1 C35
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 N12
CONECT      H9     1 N12
END   
HET    66N             14
HETNAM     66N L-alaninamide
FORMUL      66N    C3 H8 N2 O1

RESIDUE   66O     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    66O             23
HETSYN     66O alpha-L-6-dexoy-gulose; L-6-dexoy-gulose; 6-dexoy-gulos
HETSYN   2 66O e; alpha-L-Fucopyranose; 6-deoxy-alpha-L-gulopyranose
HETNAM     66O alpha-L-6-dexoy-gulopyranose
FORMUL      66O    C6 H12 O5

RESIDUE   66P     45
CONECT      C2     3 C3   C1   N1
CONECT      C3     3 C2   C4   H1
CONECT      N4     2 C11  C13
CONECT      C5     4 C10  N1   C6   H3
CONECT      C7     4 C8   C6   H4   H5
CONECT      C9     4 C10  C8   H6   H7
CONECT      C10    4 C5   C9   H8   H9
CONECT      C11    3 N4   C1   N3
CONECT      C12    3 C13  C17  N3
CONECT      C13    3 N4   C12  C14
CONECT      C15    3 C14  C16  H10
CONECT      O      1 C
CONECT      C      3 O    C1   N
CONECT      C1     3 C2   C11  C
CONECT      N1     3 C2   C5   H12
CONECT      C8     4 C7   C9   N2   H13
CONECT      N2     3 C8   H14  H15
CONECT      C6     4 C5   C7   H17  H18
CONECT      C4     3 C3   N    H19
CONECT      N      3 C    C4   H2
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C12  C16  H22
CONECT      N3     3 C11  C12  H11
CONECT      H1     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 N2
CONECT      H15    1 N2
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C4
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H2     1 N
CONECT      H11    1 N3
END   
HET    66P             45
HETSYN     66P 4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-y
HETSYN   2 66P l)pyridin-2(1H)-one
HETNAM     66P 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1
HETNAM   2 66P H-pyridin-2-one
FORMUL      66P    C18 H21 N5 O1

RESIDUE   66R     69
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  N08
CONECT      C03    3 C02  C04  F07
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      F07    1 C03
CONECT      N08    3 C02  C09  C13
CONECT      C09    4 N08  C10  H5   H6
CONECT      C10    4 C09  N11  H7   H8
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 N11  C13  H10  H11
CONECT      C13    4 N08  C12  H12  H13
CONECT      C14    4 N11  C15  H14  H15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  O37
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H18
CONECT      C21    4 C19  C22  N26  H19
CONECT      C22    3 C21  C23  N32
CONECT      C23    3 C22  C24  C30
CONECT      C24    4 C23  C25  H20  H21
CONECT      C25    4 C24  N26  C27  H22
CONECT      N26    3 C21  C25  H23
CONECT      C27    3 C25  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H25
CONECT      C30    3 C23  C31  C36
CONECT      C31    3 C30  N32  C33
CONECT      N32    3 C22  C31  H26
CONECT      C33    3 C31  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C34  C36  H29
CONECT      C36    3 C30  C35  H30
CONECT      O37    2 C16  C38
CONECT      C38    4 O37  H31  H32  H33
CONECT      H1     1 C01
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 N26
CONECT      H25    1 O29
CONECT      H26    1 N32
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C38
END   
HET    66R             69
HETSYN     66R (1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}
HETSYN   2 66R -4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-
HETSYN   3 66R 3-carboxy lic acid
HETNAM     66R trans-Ned 19
FORMUL      66R    C30 H31 F1 N4 O3

RESIDUE   66S     68
CONECT      P24    4 O26  O23  O27  OP3
CONECT      O26    1 P24
CONECT      O23    2 P24  H1
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
xxCONECT      H1     1 O23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      OP3    2 P24 HOP3
xxCONECT     HOP3    1 OP3
END   
HET    66S             68
HETNAM     66S S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 66S utanoyl]-beta-alanyl}amino)ethyl] octanethioate
FORMUL      66S    C19 H37 N2 O8 P1 S1

RESIDUE   66T     67
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C2   C3   C6
CONECT      O      1 C12
CONECT      C1     4 C    N1   C2   H1
CONECT      N1     3 C1   C4   HN1
CONECT      O1     2 C22  C24
CONECT      C2     4 N    C1   H2   H2A
CONECT      N2     3 C12  C13  HN2
CONECT      O2     2 C20  C25
CONECT      C3     4 N    C4   H3   H3A
CONECT      N3     2 N4   C15
CONECT      C4     4 N1   C3   C5   H4
CONECT      N4     3 N3   C13  HN4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 N    C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 O    N2   C9
CONECT      C13    3 N2   N4   C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 O2   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 O1   C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 O1   H24 H24A H24B
CONECT      C25    4 O2   H25 H25A H25B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    66T             67
HETNAM     66T N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-
HETNAM   2 66T [(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
FORMUL      66T    C26 H33 N5 O3

RESIDUE   66U     28
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   C8   H2
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   H4   O4
CONECT      C5     4 C4   C6   O5   H6
CONECT      C6     4 C1   C5   O6   H7
CONECT      C8     4 C2   O8   H8   H9
CONECT      O8     2 C8   H10
CONECT      O1     2 C1   H11
CONECT      O6     2 C6   H12
CONECT      O5     2 C5   H13
CONECT      N1     3 C3   H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 O8
CONECT      H11    1 O1
CONECT      H12    1 O6
CONECT      H13    1 O5
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      O4     2 C4   H5
CONECT      H5     1 O4
END   
HET    66U             28
HETNAM     66U (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexan
HETNAM   2 66U e-1,2,3,4-tetrol
FORMUL      66U    C7 H15 N1 O5

RESIDUE   66V     55
CONECT      C1     4 C2   C6   H1   O1
CONECT      C2     4 C1   C3   O20  H3
CONECT      C3     4 C2   C4   O21  H4
CONECT      C4     4 C3   C5   O22  H5
CONECT      C5     4 C4   C6   C7   H6
CONECT      C6     4 C1   C5   N8   H7
CONECT      C7     4 C5   O23  H8   H9
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  C15  H22  H23
CONECT      C15    4 C14  C16  H24  H25
CONECT      C16    4 C15  N17  H26  H27
CONECT      N17    2 C16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 N18  H28
CONECT      O20    2 C2   H29
CONECT      O21    2 C3   H30
CONECT      O22    2 C4   H31
CONECT      O23    2 C7   H32
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 N19
CONECT      H29    1 O20
CONECT      H30    1 O21
CONECT      H31    1 O22
CONECT      H32    1 O23
CONECT      O1     2 C1   H2
CONECT      H2     1 O1
END   
HET    66V             55
HETNAM     66V 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydr
HETNAM   2 66V oxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
FORMUL      66V    C15 H31 N4 O5 1+

RESIDUE   66X     62
CONECT      C14    4 C12  N9   H1   H2
CONECT      C5     3 C6   N4   H3
CONECT      C6     3 C5   C7   H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C7     3 C6   N8   N9
CONECT      C10    4 C11  N9   H7   H8
CONECT      C12    4 C14  C11  N15  H9
CONECT      N2     3 C3   C1   H10
CONECT      C3     3 N2   N4   N8
CONECT      C1     4 N2   H11  H12  H13
CONECT      N4     2 C5   C3
CONECT      N8     2 C7   C3
CONECT      N9     3 C14  C7   C10
CONECT      N15    3 C12  C16  H14
CONECT      C16    3 N15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H15
CONECT      C19    3 N18  C20  C31
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  C30
CONECT      C23    4 C22  N24  H18  H19
CONECT      N24    3 C23  C25  C29
CONECT      C25    4 N24  C26  H21  H22
CONECT      C26    4 C25  O27  H23  H24
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H25  H26
CONECT      C29    4 N24  C28  H27  H28
CONECT      C30    3 C22  C31  C32
CONECT      C31    3 C19  C30  H29
CONECT      C32    4 C30  F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 N15
CONECT      H15    1 N18
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C31
END   
HET    66X             62
HETNAM     66X N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-y
HETNAM   2 66X l}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)ph
HETNAM   3 66X enyl}urea
FORMUL      66X    C22 H28 F3 N7 O2

RESIDUE   66Y     15
CONECT      C1     4 C2   C5   H3   H4
CONECT      N1     3 C5   C6   H7
CONECT      O1     1 C6
CONECT      C2     4 C1   C3   C6   H1
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     4 C1   N1   C4   H2
CONECT      C6     3 N1   O1   C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H7     1 N1
CONECT      H1     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H2     1 C5
END   
HET    66Y             15
HETNAM     66Y (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
FORMUL      66Y    C6 H7 N1 O1

RESIDUE   66Z     15
CONECT      C1     4 C2   C5   H3   H4
CONECT      N1     3 C5   C6   H7
CONECT      O1     1 C6
CONECT      C2     4 C1   C3   C6   H1
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     4 C1   N1   C4   H2
CONECT      C6     3 N1   O1   C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H7     1 N1
CONECT      H1     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H2     1 C5
END   
HET    66Z             15
HETNAM     66Z (1~{S},4~{R})-3-azabicyclo[2.2.1]hept-5-en-2-one
FORMUL      66Z    C6 H7 N1 O1

RESIDUE   670     34
CONECT      NAA    2 NAB  CAF
CONECT      NAB    2 NAA  NAG
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      OAE    1 SAJ
CONECT      CAF    3 NAA  CAL  CAP
CONECT      NAG    3 NAB  CAH  CAL
CONECT      CAH    3 CAC  NAG  CAM
CONECT      CAI    3 CAD  SAJ  CAN
CONECT      SAJ    4 OAE  CAI  NAK  OAO
CONECT      NAK    3 SAJ HNAK HNAA
CONECT      CAL    3 CAF  NAG  HAL
CONECT      CAM    3 CAH  CAN  HAM
CONECT      CAN    3 CAI  CAM  HAN
CONECT      OAO    1 SAJ
CONECT      CAP    4 FE   CAF  CAQ  CAT
CONECT      CAQ    3 FE   CAP  CAR
CONECT      CAR    3 FE   CAQ  CAS
CONECT      CAS    3 FE   CAR  CAT
CONECT      CAT    3 FE   CAP  CAS
CONECT      CAU    4 FE   CAV  CAY  HAU
CONECT      CAV    3 FE   CAU  CAW
CONECT      CAW    3 FE   CAV  CAX
CONECT      CAX    3 FE   CAW  CAY
CONECT      CAY    3 FE   CAU  CAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAK    1 NAK
CONECT     HNAA    1 NAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
END   
HET    670             34
HETNAM     670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid
HETNAM   2 670 e
FORMUL      670    C18 H8 Fe1 N4 O2 S1

RESIDUE   671     56
CONECT      CAJ    3 CAH  CAY  H1
CONECT      CAH    3 CAJ  CAX  H2
CONECT      CAX    3 CAH  NAA  CAI
CONECT      NAA    3 CAX  H3   H4
CONECT      CAI    3 CAX  CAK  H5
CONECT      CAK    3 CAI  CAY  H6
CONECT      CAY    3 CAJ  CAK  CAR
CONECT      CAR    4 CAY  NAU  H7   H8
CONECT      NAU    3 CAR  CAV  H9
CONECT      CAV    3 NAU  OAB  N
CONECT      OAB    1 CAV
CONECT      N      3 CAV  CA   H10
CONECT      CA     4 N    C    H11  H12
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      NBD    3 C    CAS  CBC
CONECT      CAS    4 NBD  CAO  H13  H14
CONECT      CAO    4 CAS  CAQ  H15  H16
CONECT      CAQ    4 CAO  CBC  H17  H18
CONECT      CBC    4 NBD  CAQ  CAZ  H19
CONECT      CAZ    3 CBC  CBB  CAG
CONECT      CBB    3 CAZ  CAN  CBA
CONECT      CAN    3 CBB  CAE  H20
CONECT      CAE    3 CAN  CAD  H21
CONECT      CAD    3 CAE  CAL  H22
CONECT      CAL    3 CAD  CBA  H23
CONECT      CBA    3 CBB  CAL  CAM
CONECT      CAM    3 CBA  CAF  H24
CONECT      CAF    3 CAM  CAG  H25
CONECT      CAG    3 CAZ  CAF  H26
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAI
CONECT      H6     1 CAK
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 NAU
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CBC
CONECT      H20    1 CAN
CONECT      H21    1 CAE
CONECT      H22    1 CAD
CONECT      H23    1 CAL
CONECT      H24    1 CAM
CONECT      H25    1 CAF
CONECT      H26    1 CAG
END   
HET    671             56
HETNAM     671 1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrroli
HETNAM   2 671 din-1-yl]-2-oxoethyl}urea
FORMUL      671    C24 H26 N4 O2

RESIDUE   672    103
CONECT      C2     4 C4   C3   C1   H2
CONECT      C4     4 C2  H41A  H42  H43
CONECT      C3     3 C2   C9   C5
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   C13  C7
CONECT      C13    4 C8   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C8   S16  C6
CONECT      S16    4 C7   N19  O18  O17
CONECT      N19    3 S16  C20 HN19
CONECT      C20    4 N19  C23  C21  H20
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C30  C27
CONECT      C30    3 C28  N32  N31
CONECT      N32    3 C30 H321 H322
CONECT      N31    2 C30 HN31
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C21    3 C20  N33  O22
CONECT      N33    3 C21  C38  C34
CONECT      C38    4 N33  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37  C39  C35
CONECT      C39    3 N36  C41  O40
CONECT      C41    4 C39  C46  C42  H41
CONECT      C46    4 C41  C45 H461 H462
CONECT      C45    4 C46  N44 H451 H452
CONECT      N44    3 C45  C47  C43
CONECT      C47    3 N44  N49  N48
CONECT      N49    3 C47 H491 H492
CONECT      N48    2 C47 HN48
CONECT      C43    4 N44  C42 H431 H432
CONECT      C42    4 C41  C43 H421 H422
CONECT      O40    1 C39
CONECT      C35    4 N36  C34 H351 H352
CONECT      C34    4 N33  C35 H341 H342
CONECT      O22    1 C21
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C6     3 C7   C10  C5
CONECT      C10    4 C6   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C5     3 C3   C6   H5
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H491    1 N49
CONECT     H492    1 N49
CONECT     HN48    1 N48
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    672            103
HETNAM     672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP
HETNAM   2 672 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP
HETNAM   3 672 ERIDINE-1-CARBOXIMIDAMIDE
FORMUL      672    C36 H54 N8 O4 S1

RESIDUE   673     50
CONECT      CAA    3 CAD  HAA HAAA
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      CAD    3 CAA  CAM  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAV  HAK
CONECT      CAL    3 CAT  CAU  HAL
CONECT      CAM    4 CAD  CAU  HAM HAMA
CONECT      CAN    4 CAO  CAP  HAN HANA
CONECT      CAO    4 CAN  NAQ  HAO HAOA
CONECT      CAP    4 CAN  OAR  HAP HAPA
CONECT      NAQ    3 CAO  CAW HNAQ
CONECT      OAR    2 CAP  CAV
CONECT      CAS    3 CAH  CAI  CAT
CONECT      CAT    3 CAJ  CAL  CAS
CONECT      CAU    3 CAL  CAM  CAV
CONECT      CAV    3 CAK  OAR  CAU
CONECT      CAW    4 CAB  CAC  NAQ  HAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT      HAW    1 CAW
END   
HET    673             50
HETNAM     673 N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy
HETNAM   2 673 ]propan-1-amine
FORMUL      673    C21 H27 N1 O1

RESIDUE   674     30
CONECT      C8A    3 C4A  O1   C8
CONECT      C4A    3 C8A  C4   C5
CONECT      C4     3 C4A  C3   O2
CONECT      C3     3 C4   C2   C1'
CONECT      C2     3 C3   O1   H2
CONECT      O1     2 C8A  C2
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   O4
CONECT      C6     3 C7   C5   O3
CONECT      C5     3 C4A  C6   H5
CONECT      O4     2 C7   HO4
CONECT      O3     2 C6   HO3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O5
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O5     2 C4'  HO5
CONECT      O2     1 C4
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO5    1 O5
END   
HET    674             30
HETNAM     674 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
FORMUL      674    C15 H10 O5

RESIDUE   675     37
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C2   H10
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   C23
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C13
CONECT      C13    3 C12  C3   H13
CONECT      C23    3 C6   O36  N24
CONECT      O36    1 C23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H24    1 N24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    675             37
HETSYN     675 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE
HETNAM     675 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE
FORMUL      675    C18 H15 N3 O1

RESIDUE   676     52
CONECT      O21    1 C19
CONECT      C19    3 O21  N20  C11
CONECT      N20    3 C19  C22  H20
CONECT      C22    4 N20  C24  C23  H22
CONECT      C24    3 C22  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C23    4 C22  N30 H231 H232
CONECT      N30    3 C23 H301 H302
CONECT      C11    4 C19  C6  H111 H112
CONECT      C6     4 C11  N5   C7   H6
CONECT      N5     3 C6   C1   C4
CONECT      C1     3 N5   C3   H1
CONECT      C7     4 C6   N8  H71C H72C
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  C4
CONECT      O10    1 C9
CONECT      C4     3 N5   C9   C2
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C1   C2   C12
CONECT      C12    3 C3   C14  C13
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  F18  N17
CONECT      F18    1 C16
CONECT      N17    2 C16  C15
CONECT      C15    3 N17  C13  H15
CONECT      C13    3 C12  C15  H13
CONECT      H20    1 N20
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 C1
CONECT      H8     1 N8
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    676             52
HETNAM     676 N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PY
HETNAM   2 676 RIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-
HETNAM   3 676 4-YL]ACETAMIDE
FORMUL      676    C22 H22 F1 N5 O2

RESIDUE   677     43
CONECT      F27    1 C6
CONECT      C6     3 F27  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   F22  C3
CONECT      F22    1 C2
CONECT      C5     3 C6   F21  C4
CONECT      F21    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C9
CONECT      C9     4 C3   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C14    4 C9   N23  C13  H14
CONECT      N23    3 C14 HN23 HN2A
CONECT      C13    4 C14  N12  H13 H13A
CONECT      N12    3 C13  C11  C29
CONECT      C11    3 C10  N12  N18
CONECT      N18    2 C11  C19
CONECT      C29    3 N12  C23  C19
CONECT      C23    3 C29  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C19    3 N18  C29  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C22  C20  S24
CONECT      S24    4 C21  O26  O25  C27
CONECT      O26    1 S24
CONECT      O25    1 S24
CONECT      C27    4 S24  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    677             43
HETNAM     677 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,
HETNAM   2 677 2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
FORMUL      677    C18 H16 F3 N3 O2 S1

RESIDUE   678     37
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H31B H31A
CONECT      CW'    3 CV'  OX'  OY'
CONECT      OX'    1 CW'
CONECT      OY'    1 CW'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H31B    1 CV'
CONECT     H31A    1 CV'
CONECT     HC4'    1 C4'
END   
HET    678             37
HETSYN     678 CRA_9678
HETNAM     678 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OX
HETNAM   2 678 IDOPHENYL)ACETATE
FORMUL      678    C17 H13 Br1 N3 O3 1-

RESIDUE   679     35
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C8
CONECT      CL7    1 C4
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C8   C10  N15
CONECT      C10    3 C9   O13  N14
CONECT      C11    3 C8   O12  N14
CONECT      O12    1 C11
CONECT      O13    1 C10
CONECT      N14    3 C10  C11  H14
CONECT      N15    3 C9   C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL2
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C16  C20  H21
CONECT      CL2    1 C19
CONECT      C23    3 C20  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H25    1 O25
END   
HET    679             35
HETSYN     679 I-5
HETNAM     679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1
HETNAM   2 679 H-PYRROL-3-YLAMINO]-BENZOIC ACID
FORMUL      679    C17 H10 Cl2 N2 O4

RESIDUE   67A     42
CONECT      N3     2 C1   N5
CONECT      C7     3 C8   C1   O18
CONECT      C8     3 C7   C9   H1
CONECT      C10    4 O16  F19  F20  F21
CONECT      C13    3 C17  C12  H2
CONECT      C15    3 C26  N4   C25
CONECT      C17    3 C13  C24  O16
CONECT      C22    3 C12  C23  H3
CONECT      C24    3 C17  C23  H4
CONECT      C26    3 C15  C27  H5
CONECT      C28    3 C25  C29  H6
CONECT      C1     3 N3   C7   C2
CONECT      C2     3 C1   N4   C11
CONECT      N4     3 C15  C2   N6
CONECT      N5     3 N3   C9   C12
CONECT      N6     2 N4   C14
CONECT      C9     3 C8   N5   H7
CONECT      C11    3 C2   C14  H8
CONECT      C12    3 C13  C22  N5
CONECT      C14    3 N6   C11  H9
CONECT      O16    2 C10  C17
CONECT      O18    1 C7
CONECT      F19    1 C10
CONECT      F20    1 C10
CONECT      F21    1 C10
CONECT      C23    3 C22  C24  H10
CONECT      C25    3 C15  C28  H11
CONECT      C27    3 C26  C29  H12
CONECT      C29    3 C28  C27  H13
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C29
END   
HET    67A             42
HETNAM     67A 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phe
HETNAM   2 67A nyl]pyridazin-4(1H)-one
FORMUL      67A    C20 H13 F3 N4 O2

RESIDUE   67B     39
CONECT      C4     3 C5   C3   H1
CONECT      C2     3 C3   O    N
CONECT      C1     4 N    H2   H3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C7   C3   H6
CONECT      C9     3 C10  C14  C7
CONECT      C6     3 C5   C7   H7
CONECT      C10    3 C9   N1   H8
CONECT      C11    4 N1   H9   H10  H11
CONECT      O1     1 C12
CONECT      C12    3 O1   N1   C13
CONECT      N1     3 C10  C11  C12
CONECT      C13    3 C12  N2   C14
CONECT      N2     3 C13  C16  H12
CONECT      C16    3 N2   C15  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C9   C13  C15
CONECT      C7     3 C8   C9   C6
CONECT      C3     3 C4   C2   C8
CONECT      O      1 C2
CONECT      N      3 C2   C1   C
CONECT      C      4 N    H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C6
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 N2
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    67B             39
HETNAM     67B N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2
HETNAM   2 67B ,3-c]pyridin-4-yl)benzamide
FORMUL      67B    C17 H17 N3 O2

RESIDUE   67C     46
CONECT      C1     4 N    H1   H2   H3
CONECT      N1     3 C10  C15  C11
CONECT      O1     1 C15
CONECT      C2     3 C3   O    N
CONECT      N2     3 C16  C19  H4
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C5   C10  C17
CONECT      C10    3 N1   C9   H9
CONECT      C15    3 N1   O1   C16
CONECT      C11    4 N1   C12  H10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  H15  H16
CONECT      C16    3 N2   C15  C17
CONECT      C19    3 N2   C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C9   C16  C18
CONECT      O      1 C2
CONECT      N      3 C1   C2   C
CONECT      C      4 N    H19  H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N2
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    67C             46
HETNAM     67C 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c
HETNAM   2 67C ]pyridin-4-yl]-N,N-dimethylbenzamide
FORMUL      67C    C20 H21 N3 O2

RESIDUE   67D     61
CONECT      S      4 N    O5'  O2P  O3P
CONECT      N      3 S    C9   H1
CONECT      C7     3 C3   N1   H2
CONECT      C6     3 C5   N1   N2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      C3     3 C7   N2   H3
CONECT      C2     3 N1   N3   H4
CONECT      C8     3 N7   N9   H5
CONECT      C9     3 N    C10  O13
CONECT      C11    4 C10  C19  H6   H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      N1     3 C7   C6   C2
CONECT      N3     2 C4   C2
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H10
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H11
CONECT      O2'    2 C2'  H12
CONECT      C3'    4 C2'  O3'  C4'  H13
CONECT      O3'    2 C3'  H14
CONECT      C4'    4 O4'  C3'  C5'  H15
CONECT      C5'    4 C4'  O5'  H16  H17
CONECT      O5'    2 S    C5'
CONECT      O2P    1 S
CONECT      O3P    1 S
CONECT      N2     2 C6   C3
CONECT      O13    1 C9
CONECT      C19    3 C11  C20  C23
CONECT      C20    3 C19  C21  C39
CONECT      C21    3 C20  N22  C36
CONECT      N22    3 C21  C23  H18
CONECT      C23    3 C19  N22  H19
CONECT      C36    3 C21  C37  H20
CONECT      C37    3 C36  C38  H21
CONECT      C38    3 C37  C39  H22
CONECT      C39    3 C20  C38  H23
CONECT      H1     1 N
CONECT      H2     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C1'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 N22
CONECT      H19    1 C23
CONECT      H20    1 C36
CONECT      H21    1 C37
CONECT      H22    1 C38
CONECT      H23    1 C39
END   
HET    67D             61
HETNAM     67D 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-r
HETNAM   2 67D ibofuranosyl)-3H-imidazo[2,1-i]purine
FORMUL      67D    C23 H23 N7 O7 S1

RESIDUE   67F     81
CONECT      O42    1 C41
CONECT      C41    3 O42  C43  N40
CONECT      C43    4 C41  H1   H2   H3
CONECT      N40    3 C41  C31  H4
CONECT      C31    4 N40  C32  C30  H5
CONECT      C32    4 C31  O39  C33  H6
CONECT      O39    2 C32  H7
CONECT      C33    4 C32  O38  C34  H8
CONECT      O38    2 C33  H9
CONECT      C34    4 C33  C36  O35  H10
CONECT      C36    4 C34  O37  H11  H12
CONECT      O37    2 C36  H13
CONECT      O35    2 C34  C30
CONECT      C30    4 C31  O35  N29  H14
CONECT      N29    3 C30  C27  H15
CONECT      C27    3 N29  S28  N26
CONECT      S28    1 C27
CONECT      N26    3 C27  C25  H16
CONECT      C25    4 N26  C24  H17  H18
CONECT      C24    4 C25  N16  H19  H20
CONECT      N16    3 C24  C17  S13
CONECT      C17    4 N16  C21  C18  H21
CONECT      C21    4 C17  C23  C22  H22
CONECT      C23    4 C21  H23  H24  H25
CONECT      C22    4 C21  H26  H27  H28
CONECT      C18    3 C17  O20  O19
CONECT      O20    2 C18  H29
CONECT      O19    1 C18
CONECT      S13    4 N16  O14  O15  C10
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C10    3 S13  C09  C11
CONECT      C09    3 C10  C08  H30
CONECT      C08    3 C09  C07  H31
CONECT      C11    3 C10  C12  H32
CONECT      C12    3 C11  C07  H33
CONECT      C07    3 C08  C12  C01
CONECT      C01    3 C07  C06  C02
CONECT      C06    3 C01  C05  H34
CONECT      C05    3 C06  C04  H35
CONECT      C04    3 C05  C03  H36
CONECT      C03    3 C04  C02  H37
CONECT      C02    3 C01  C03  H38
CONECT      H1     1 C43
CONECT      H2     1 C43
CONECT      H3     1 C43
CONECT      H4     1 N40
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 O39
CONECT      H8     1 C33
CONECT      H9     1 O38
CONECT      H10    1 C34
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 O37
CONECT      H14    1 C30
CONECT      H15    1 N29
CONECT      H16    1 N26
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C17
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 O20
CONECT      H30    1 C09
CONECT      H31    1 C08
CONECT      H32    1 C11
CONECT      H33    1 C12
CONECT      H34    1 C06
CONECT      H35    1 C05
CONECT      H36    1 C04
CONECT      H37    1 C03
CONECT      H38    1 C02
END   
HET    67F             81
HETNAM     67F (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihy
HETNAM   2 67F droxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamo
HETNAM   3 67F thioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-meth
HETNAM   4 67F ylbutanoic acid (non-preferred name)
FORMUL      67F    C28 H38 N4 O9 S2

RESIDUE   67G     38
CONECT      C4     3 N3   N5   S10
CONECT      C6     3 C1   N5   O7
CONECT      C11    4 C9   F12  F13  F14
CONECT      C8     3 C9   N5   C15
CONECT      C9     3 C11  C8   S10
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 N3   C1   C20
CONECT      N5     3 C4   C6   C8
CONECT      O7     1 C6
CONECT      S10    2 C4   C9
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      C15    4 C8   C16  C17  H3
CONECT      C16    4 C15  C17  H4   H5
CONECT      C17    4 C15  C16  C18  H6
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      C20    4 C2   N21  H7   H8
CONECT      N21    3 C20  C22  N25
CONECT      C22    3 N21  C23  CL3
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  N25  C26
CONECT      N25    2 N21  C24
CONECT      C26    4 C24  F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      CL3    1 C22
CONECT      H2     1 C1
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
END   
HET    67G             38
HETNAM     67G (1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-
HETNAM   2 67G 1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo
HETNAM   3 67G [3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
FORMUL      67G    C16 H8 Cl1 F6 N5 O1 S1

RESIDUE   67H     45
CONECT      C4     4 C5   N3   H1   H2
CONECT      C5     3 C4   C6   N14
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C10  S12  C15
CONECT      C7     3 C6   O8   N9
CONECT      C10    3 C11  N9   C16
CONECT      C13    3 N9   S12  N14
CONECT      N3     3 C4   C2   C20
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 N3   C1   H8   H9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C13
CONECT      S12    2 C11  C13
CONECT      N14    2 C5   C13
CONECT      C15    4 C11  H10  H11  H12
CONECT      C16    3 C10  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H13
CONECT      C19    4 N18  H14  H15  H16
CONECT      C20    3 N3   C21  C25
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  F26
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C20  C24  H20
CONECT      F26    1 C23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 N18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C25
END   
HET    67H             45
HETNAM     67H 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-o
HETNAM   2 67H xo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
FORMUL      67H    C18 H19 F1 N4 O2 S1

RESIDUE   67J     43
CONECT      C4     3 C6   N3   O5
CONECT      C14    3 C13  N15  C16
CONECT      C6     3 C4   C7   N10
CONECT      C11    3 C13  N10  O12
CONECT      C7     3 C6   S8   C28
CONECT      C9     3 S8   N10  N15
CONECT      C13    3 C14  C11  H1
CONECT      N3     3 C4   C2   H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     4 N3   C1   H7   H8
CONECT      O5     1 C4
CONECT      S8     2 C7   C9
CONECT      N10    3 C6   C11  C9
CONECT      O12    1 C11
CONECT      N15    2 C14  C9
CONECT      C16    4 C14  C17  H9   H10
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C17  C21  F23
CONECT      F23    1 C22
CONECT      C24    4 C21  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      C28    4 C7   H14  H15  H16
CONECT      H1     1 C13
CONECT      H3     1 N3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
END   
HET    67J             43
HETNAM     67J N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-
HETNAM   2 67J 2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carb
HETNAM   3 67J oxamide
FORMUL      67J    C18 H15 F4 N3 O2 S1

RESIDUE   67K     23
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  CAA  H2
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAN    3 CAK  OAO  H4
CONECT      CAG    3 CAH  NAL  CAD
CONECT      CAK    3 CAN  NAL  CAJ
CONECT      CAH    3 CAG  CAI  H5
CONECT      OAO    1 CAN
CONECT      NAL    2 CAG  CAK
CONECT      CAJ    3 CAK  CAI  H6
CONECT      CAI    3 CAH  CAJ  OAM
CONECT      OAM    2 CAI  H7
CONECT      CAD    3 CAC  CAG  NAE
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 CAA  NAE  H8
CONECT      H1     1 CAC
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 OAM
CONECT      H8     1 CAF
END   
HET    67K             23
HETNAM     67K 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde
FORMUL      67K    C11 H8 N2 O2

RESIDUE   67L     25
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  CAA  H2
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAF    3 CAA  NAE  H4
CONECT      NAE    2 CAF  CAD
CONECT      CAD    3 CAC  NAE  CAG
CONECT      CAG    3 CAD  NAL  CAH
CONECT      NAL    2 CAG  CAK
CONECT      CAH    3 CAG  CAI  H5
CONECT      CAI    3 CAH  OAM  CAJ
CONECT      OAM    2 CAI  H6
CONECT      CAJ    3 CAI  CAK  H7
CONECT      CAK    3 NAL  CAJ  CAN
CONECT      CAN    4 CAK  OAO  H8   H9
CONECT      OAO    2 CAN  H10
CONECT      H1     1 CAC
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 OAM
CONECT      H7     1 CAJ
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 OAO
END   
HET    67L             25
HETNAM     67L 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol
FORMUL      67L    C11 H10 N2 O2

RESIDUE   67M    103
CONECT      O55    1 C54
CONECT      C54    3 O55  C56  N53
CONECT      C56    4 C54  H1   H2   H3
CONECT      N53    3 C54  C35  H4
CONECT      C35    4 N53  C36  C34  H5
CONECT      C36    4 C35  O49  C37  H6
CONECT      O49    2 C36  C50
CONECT      C50    3 O49  O52  C51
CONECT      O52    1 C50
CONECT      C51    4 C50  H7   H8   H9
CONECT      C37    4 C36  O45  C38  H10
CONECT      O45    2 C37  C46
CONECT      C46    3 O45  C48  O47
CONECT      C48    4 C46  H11  H12  H13
CONECT      O47    1 C46
CONECT      C38    4 C37  C40  O39  H14
CONECT      C40    4 C38  O41  H15  H16
CONECT      O41    2 C40  C42
CONECT      C42    3 O41  C44  O43
CONECT      C44    4 C42  H17  H18  H19
CONECT      O43    1 C42
CONECT      O39    2 C38  C34
CONECT      C34    4 C35  O39  O33  H20
CONECT      O33    2 C34  C32
CONECT      C32    4 O33  C31  H21  H22
CONECT      C31    4 C32  C30  H23  H24
CONECT      C30    4 C31  N28  H25  H26
CONECT      N28    3 C30  N27  C29
CONECT      N27    2 N28  N26
CONECT      N26    2 N27  C25
CONECT      C29    3 N28  C25  H27
CONECT      C25    3 N26  C29  C24
CONECT      C24    4 C25  N16  H28  H29
CONECT      N16    3 C24  C17  S13
CONECT      C17    4 N16  C21  C18  H30
CONECT      C21    4 C17  C23  C22  H31
CONECT      C23    4 C21  H32  H33  H34
CONECT      C22    4 C21  H35  H36  H37
CONECT      C18    3 C17  O20  O19
CONECT      O20    1 C18
CONECT      O19    2 C18  H38
CONECT      S13    4 N16  O14  O15  C10
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C10    3 S13  C09  C11
CONECT      C09    3 C10  C08  H39
CONECT      C08    3 C09  C07  H40
CONECT      C11    3 C10  C12  H41
CONECT      C12    3 C11  C07  H42
CONECT      C07    3 C08  C12  C01
CONECT      C01    3 C07  C06  C02
CONECT      C06    3 C01  C05  H43
CONECT      C05    3 C06  C04  H44
CONECT      C04    3 C05  C03  H45
CONECT      C03    3 C04  C02  H46
CONECT      C02    3 C01  C03  H47
CONECT      H1     1 C56
CONECT      H2     1 C56
CONECT      H3     1 C56
CONECT      H4     1 N53
CONECT      H5     1 C35
CONECT      H6     1 C36
CONECT      H7     1 C51
CONECT      H8     1 C51
CONECT      H9     1 C51
CONECT      H10    1 C37
CONECT      H11    1 C48
CONECT      H12    1 C48
CONECT      H13    1 C48
CONECT      H14    1 C38
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C44
CONECT      H18    1 C44
CONECT      H19    1 C44
CONECT      H20    1 C34
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C29
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C17
CONECT      H31    1 C21
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 O19
CONECT      H39    1 C09
CONECT      H40    1 C08
CONECT      H41    1 C11
CONECT      H42    1 C12
CONECT      H43    1 C06
CONECT      H44    1 C05
CONECT      H45    1 C04
CONECT      H46    1 C03
CONECT      H47    1 C02
END   
HET    67M            103
HETNAM     67M (2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-b
HETNAM   2 67M is(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-
HETNAM   3 67M 2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl
HETNAM   4 67M -4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferr
HETNAM   5 67M ed name)
FORMUL      67M    C37 H47 N5 O13 S1

RESIDUE   67N     19
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  N2   O12
CONECT      C7     3 C6   N8   H3
CONECT      C10    3 C5   C11  N8
CONECT      N2     3 C11  C3   C1
CONECT      C3     3 C4   N2   H4
CONECT      C1     4 N2   H5   H6   H7
CONECT      N8     3 C7   C10  H9
CONECT      O12    1 C11
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H9     1 N8
END   
HET    67N             19
HETNAM     67N 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
FORMUL      67N    C8 H8 N2 O1

RESIDUE   67O     70
CONECT      C13    3 C10  O24  N25
CONECT      C18    3 C17  C19  H56
CONECT      C17    3 C18  C16  C23
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C16  C14  H55
CONECT      C19    3 C18  C14  H57
CONECT      C20    3 C16  C21  H58
CONECT      C21    3 C20  N22  H59
CONECT      C23    3 C17  N22  N40
CONECT      C11    4 C1   H53  H52  H51
CONECT      C27    3 C26  C28  C32
CONECT      C1     4 C11  C2   C3   H41
CONECT      C2     4 C1   O34  H42  H43
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   H45
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H46
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   H49  H48  H47
CONECT      C10    4 C13  C6   N12  H50
CONECT      N12    3 C10  C14  H54
CONECT      C14    3 C15  C19  N12
CONECT      N22    2 C21  C23
CONECT      O24    1 C13
CONECT      N25    3 C13  C26  C37
CONECT      C26    4 C27  N25  H61  H60
CONECT      C28    3 C27  C29  O38
CONECT      C29    3 C28  C30  F39
CONECT      C30    3 C29  C31  H62
CONECT      C31    3 C30  C32  N33
CONECT      C32    3 C27  C31  H63
CONECT      N33    3 C31  C35  H64
CONECT      O34    2 C2   C35
CONECT      C35    3 N33  O34  O36
CONECT      O36    1 C35
CONECT      C37    4 N25  H67  H66  H65
CONECT      O38    2 C28  H68
CONECT      F39    1 C29
CONECT      N40    3 C23  H70  H69
CONECT      H56    1 C18
CONECT      H55    1 C15
CONECT      H57    1 C19
CONECT      H58    1 C20
CONECT      H59    1 C21
CONECT      H53    1 C11
CONECT      H52    1 C11
CONECT      H51    1 C11
CONECT      H41    1 C1
CONECT      H42    1 C2
CONECT      H43    1 C2
CONECT      H44    1 C4
CONECT      H45    1 C5
CONECT      H46    1 C7
CONECT      H49    1 C9
CONECT      H48    1 C9
CONECT      H47    1 C9
CONECT      H50    1 C10
CONECT      H54    1 N12
CONECT      H61    1 C26
CONECT      H60    1 C26
CONECT      H62    1 C30
CONECT      H63    1 C32
CONECT      H64    1 N33
CONECT      H67    1 C37
CONECT      H66    1 C37
CONECT      H65    1 C37
CONECT      H68    1 O38
CONECT      H70    1 N40
CONECT      H69    1 N40
END   
HET    67O             70
HETNAM     67O (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-
HETNAM   2 67O hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.
HETNAM   3 67O 2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12
HETNAM   4 67O -dione
FORMUL      67O    C30 H30 F1 N5 O4

RESIDUE   67P     48
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C04  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  N10  H6
CONECT      N10    3 N09  C11  H7
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C13  C17  H11
CONECT      C19    4 C16  N20  H12  H13
CONECT      N20    3 C19  S21  H14
CONECT      S21    4 N20  O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    3 S21  C25  C29
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  F31
CONECT      C28    3 C27  C29  CL
CONECT      C29    3 C24  C28  H17
CONECT      CL     1 C28
CONECT      F31    1 C27
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 N09
CONECT      H7     1 N10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N20
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C29
END   
HET    67P             48
HETNAM     67P N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}meth
HETNAM   2 67P yl)-3-chloro-4-fluorobenzene-1-sulfonamide
FORMUL      67P    C21 H17 Cl1 F1 N3 O4 S1

RESIDUE   67Q     49
CONECT      C10    3 C11  C09  N15
CONECT      C11    3 C10  C26  N12
CONECT      C13    3 C14  C16  N12
CONECT      C14    3 C13  N15  H1
CONECT      C16    3 C13  O17  N18
CONECT      C22    3 C25  S21  N23
CONECT      C24    4 C20  N23  H3   H4
CONECT      C25    4 C22  H5   H6   H7
CONECT      C26    4 C11  H8   H9   H10
CONECT      C01    3 C02  C06  F30
CONECT      C02    3 C01  C03  F29
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C01  C05  H13
CONECT      S07    4 C04  N08  O27  O28
CONECT      N08    3 S07  C09  H14
CONECT      C09    4 C10  N08  H15  H16
CONECT      N12    2 C11  C13
CONECT      N15    2 C10  C14
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H17
CONECT      C19    4 N18  C20  H18  H19
CONECT      C20    3 C24  C19  S21
CONECT      S21    3 C22  C20  H2
CONECT      N23    2 C22  C24
CONECT      O27    1 S07
CONECT      O28    1 S07
CONECT      F29    1 C02
CONECT      F30    1 C01
CONECT      H1     1 C14
CONECT      H3     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C03
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 N08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 N18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H2     1 S21
CONECT      H4     1 C24
END   
HET    67Q             49
HETNAM     67Q 5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methy
HETNAM   2 67Q l-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyra
HETNAM   3 67Q zine-2-carboxamide
FORMUL      67Q    C18 H19 F2 N5 O3 S2

RESIDUE   67R     44
CONECT      C01    3 C02  C06  F29
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  S25
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C08  N18  H4   H5
CONECT      C08    3 C07  C09  N20
CONECT      C09    3 C08  N19  H6
CONECT      C10    3 C11  C12  N19
CONECT      C11    3 C10  N20  H7
CONECT      C12    3 C10  O21  N22
CONECT      C13    4 C14  N22  H8   H9
CONECT      C14    3 C13  C15  S23
CONECT      C15    3 C14  N24  H10
CONECT      C16    3 C17  S23  N24
CONECT      C17    4 C16  H11  H12  H13
CONECT      N18    3 C07  S25  H14
CONECT      N19    2 C09  C10
CONECT      N20    2 C08  C11
CONECT      O21    1 C12
CONECT      N22    3 C12  C13  H15
CONECT      S23    2 C14  C16
CONECT      N24    2 C15  C16
CONECT      S25    4 C04  N18  O26  O27
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      CL     1 C02
CONECT      F29    1 C01
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N18
CONECT      H15    1 N22
END   
HET    67R             44
HETNAM     67R 5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-
HETNAM   2 67R [(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxami
HETNAM   3 67R de
FORMUL      67R    C17 H15 Cl1 F1 N5 O3 S2

RESIDUE   67S     60
CONECT      O4     1 S
CONECT      S      4 O4   O3   C19  C18
CONECT      O3     1 S
CONECT      C19    4 S    H1   H2   H3
CONECT      C18    3 S    C20  C16
CONECT      C20    3 C18  C13  H4
CONECT      C16    3 C18  C17  C15
CONECT      C17    4 C16  O2   H5   H6
CONECT      O2     2 C17  H7
CONECT      C15    3 C16  C14  H8
CONECT      C14    3 C15  C13  H9
CONECT      C13    3 C20  C14  N4
CONECT      N4     3 C13  C21  C12
CONECT      C21    4 N4   C4   H10  H11
CONECT      C4     4 C21  C2   N1   H12
CONECT      C2     4 C4   C3   C1   H13
CONECT      C3     4 C2   H14  H15  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C12    4 N4   C11  H20  H21
CONECT      C11    4 C12  N1   H22  H23
CONECT      N1     3 C4   C11  C5
CONECT      C5     3 N1   N2   N3
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C7   C8
CONECT      C7     4 C6   F2   F1   F3
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      F3     1 C7
CONECT      N3     2 C5   C10
CONECT      C10    3 N3   C8   H24
CONECT      C8     3 C6   C10  C9
CONECT      C9     4 C8   O1   H25  H26
CONECT      O1     2 C9   H27
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 O2
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C4
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 O1
END   
HET    67S             60
HETNAM     67S {2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]
HETNAM   2 67S -2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyri
HETNAM   3 67S midin-5-yl}methanol
FORMUL      67S    C21 H27 F3 N4 O4 S1

RESIDUE   67T     48
CONECT      C10    3 C05  N09  O12
CONECT      C15    4 C14  H1   H2   H3
CONECT      C17    3 N16  C18  N22
CONECT      C21    3 N20  N22  N24
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C27  C29  H5
CONECT      C01    3 C02  C06  H6
CONECT      C02    3 C01  C03  H7
CONECT      C03    3 C02  C04  H8
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  CL1
CONECT      N07    2 C04  C08
CONECT      C08    3 N07  N09  C14
CONECT      N09    3 C10  C08  C11
CONECT      C11    3 N09  C25  C29
CONECT      O12    1 C10
CONECT      CL1    1 C06
CONECT      C14    4 C15  C08  N16  H9
CONECT      N16    3 C17  C14  H10
CONECT      C18    3 C17  C19  C30
CONECT      C19    3 C18  N20  N23
CONECT      N20    2 C21  C19
CONECT      N22    2 C17  C21
CONECT      N23    3 C19  H11  H12
CONECT      N24    3 C21  H13  H14
CONECT      C25    3 C26  C11  H15
CONECT      C27    3 C26  C28  H16
CONECT      C29    3 C28  C11  H17
CONECT      C30    2 C18  N31
CONECT      N31    1 C30
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C14
CONECT      H10    1 N16
CONECT      H11    1 N23
CONECT      H12    1 N23
CONECT      H13    1 N24
CONECT      H14    1 N24
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C29
END   
HET    67T             48
HETNAM     67T 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dih
HETNAM   2 67T ydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitri
HETNAM   3 67T le
FORMUL      67T    C21 H17 Cl1 N8 O1

RESIDUE   67U     33
CONECT      C1     4 C18  H1   H2   H3
CONECT      C18    4 C1   C2   C17  H4
CONECT      C2     4 C18  H5   H6   H7
CONECT      C17    3 C18  N10  C13
CONECT      N10    2 C17  N19
CONECT      N19    3 N10  C3   C7
CONECT      C3     4 N19  H8   H9   H10
CONECT      C7     3 N19  C13  H11
CONECT      C13    3 C17  C7   C14
CONECT      C14    3 C13  N11  N9
CONECT      N11    3 C14  C15  H12
CONECT      C15    3 N11  C6   C16
CONECT      C6     3 C15  C12  H13
CONECT      C12    3 C6   BR4  C5
CONECT      BR4    1 C12
CONECT      C5     3 C12  N8   H14
CONECT      N8     2 C5   C16
CONECT      C16    3 C15  N8   N9
CONECT      N9     2 C14  C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C18
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C7
CONECT      H12    1 N11
CONECT      H13    1 C6
CONECT      H14    1 C5
END   
HET    67U             33
HETNAM     67U 6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H
HETNAM   2 67U -imidazo[4,5-b]pyridine
FORMUL      67U    C13 H14 Br1 N5

RESIDUE   67V     37
CONECT      C1     4 O19  H1   H2   H3
CONECT      C2     3 C3   C5   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C10  H6
CONECT      C5     3 C2   C6   C9
CONECT      C6     4 C5   C7   C8   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C6   C7   H10  H11
CONECT      C9     3 C5   C10  N11
CONECT      C10    3 C4   C9   C13
CONECT      C12    3 C13  N11  N17
CONECT      C13    3 C10  C12  C14
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C21  N17
CONECT      C18    3 C15  O19  O20
CONECT      C21    4 C16  H13  H14  H15
CONECT      N11    3 C9   C12  H16
CONECT      N17    2 C12  C16
CONECT      O19    2 C1   C18
CONECT      O20    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C14
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 N11
END   
HET    67V             37
HETNAM     67V methyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-
HETNAM   2 67V carboxylate
FORMUL      67V    C17 H16 N2 O2

RESIDUE   67W     39
CONECT      N1     3 C17  N2   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   O2   N
CONECT      C10    3 C9   C11  H5
CONECT      C13    3 C14  C12  H6
CONECT      C15    3 C12  N2   C16
CONECT      C17    3 N1   C16  H7
CONECT      O2     1 C8
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H9   H10
CONECT      C      3 C1   O1   O
CONECT      O1     1 C
CONECT      O      2 C    H11
CONECT      N      3 C8   C9   H12
CONECT      C9     3 C10  N    C14
CONECT      C14    3 C13  C9   H13
CONECT      C12    3 C13  C15  C11
CONECT      C11    3 C10  C12  H14
CONECT      N2     2 N1   C15
CONECT      C16    3 C15  C17  H15
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 O
CONECT      H12    1 N
CONECT      H13    1 C14
CONECT      H14    1 C11
CONECT      H15    1 C16
END   
HET    67W             39
HETNAM     67W (2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic 
HETNAM   2 67W acid
FORMUL      67W    C18 H15 N3 O3

RESIDUE   67X     29
CONECT      C5     3 C6   N4   C11
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   C2   H1   H2
CONECT      C8     3 C6   C9   H3
CONECT      C10    3 C9   C11  H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C7   C1   C3   H8
CONECT      C3     4 C2   N4   H9   H10
CONECT      N4     3 C5   C3   H11
CONECT      C9     3 C8   C10  H12
CONECT      C11    3 C5   C10  S12
CONECT      S12    4 C11  N13  O14  O15
CONECT      N13    3 S12  H13  H14
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 N4
CONECT      H12    1 C9
CONECT      H13    1 N13
CONECT      H14    1 N13
END   
HET    67X             29
HETNAM     67X (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
FORMUL      67X    C10 H14 N2 O2 S1

RESIDUE   67Y     30
CONECT      C6     4 C7   C15  N5   H1
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C6   C10  C14
CONECT      O1     2 C2   H7
CONECT      C2     4 O1   C3   H8   H9
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C6   C3   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  H15
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 O1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 N5
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
END   
HET    67Y             30
HETNAM     67Y 2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]ace
HETNAM   2 67Y tamide
FORMUL      67Y    C12 H15 N1 O2

RESIDUE   67Z     58
CONECT      CAB    4 OAU  H1   H2   H3
CONECT      OAU    2 CAB  CBA
CONECT      CBA    3 OAU  CAK  CBB
CONECT      CAK    3 CBA  CAJ  H4
CONECT      CAJ    3 CAK  CAZ  H5
CONECT      CAZ    3 CAJ  OAT  CAL
CONECT      OAT    2 CAZ  CAA
CONECT      CAA    4 OAT  H6   H7   H8
CONECT      CAL    3 CAZ  CBB  H9
CONECT      CBB    3 CBA  CAL  CBC
CONECT      CBC    4 CBB  CAP  NBD  H10
CONECT      CAP    4 CBC  CAM  H11  H12
CONECT      CAM    4 CAP  CAQ  H13  H14
CONECT      CAQ    4 CAM  NBD  H15  H16
CONECT      NBD    3 CBC  CAQ  C
CONECT      C      3 NBD  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H17  H18
CONECT      N      3 CA   CAV  H19
CONECT      CAV    3 N    OAD  NAS
CONECT      OAD    1 CAV
CONECT      NAS    3 CAV  CAO  H20
CONECT      CAO    4 NAS  CAY  H21  H22
CONECT      CAY    3 CAO  CAH  CAI
CONECT      CAH    3 CAY  CAF  H23
CONECT      CAF    3 CAH  CAX  H24
CONECT      CAX    3 CAF  NAC  CAG
CONECT      NAC    3 CAX  H25  H26
CONECT      CAG    3 CAX  CAI  H27
CONECT      CAI    3 CAY  CAG  H28
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAL
CONECT      H10    1 CBC
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CA
CONECT      H18    1 CA
CONECT      H19    1 N
CONECT      H20    1 NAS
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 CAH
CONECT      H24    1 CAF
CONECT      H25    1 NAC
CONECT      H26    1 NAC
CONECT      H27    1 CAG
CONECT      H28    1 CAI
END   
HET    67Z             58
HETNAM     67Z 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyr
HETNAM   2 67Z rolidin-1-yl]-2-oxoethyl}urea
FORMUL      67Z    C22 H28 N4 O4

RESIDUE   680     20
CONECT      O3     1 N3
CONECT      N3     3 O3   O2   C2
CONECT      O2     1 N3
CONECT      C2     3 N3   C1   C3
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   C5   HN2
CONECT      C5     4 N2   H51  H52  H53
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N5   N4
CONECT      N5     3 C4  HN51 HN52
CONECT      N4     3 C4   C3   HN4
CONECT      C3     3 C2   N4   O1
CONECT      O1     1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN4    1 N4
END   
HET    680             20
HETNAM     680 6-METHYLAMINO-5-NITROISOCYTOSINE
FORMUL      680    C5 H7 N5 O3

RESIDUE   681     63
CONECT      C1     4 O1   C2   CVA  H11
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N1   O2
CONECT      N1     2 C2   N2
CONECT      O2     2 C2   C3
CONECT      N2     2 N1   C3
CONECT      C3     3 O2   N2   C4
CONECT      C4     4 C3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      CVA    4 C1   CVB  NV  HVA1
CONECT      CVB    4 CVA  CV1  CV2 HVB1
CONECT      CV1    4 CVB HV11 HV12 HV13
CONECT      CV2    4 CVB HV21 HV22 HV23
CONECT      NV     3 CVA  COG HNV1
CONECT      COG    3 NV   OCG  CAG
CONECT      OCG    1 COG
CONECT      CAG    4 COG  N2X HAG1 HAG2
CONECT      N2X    3 CAG  C1X  C4X
CONECT      C1X    3 N2X  N1X  C5X
CONECT      N1X    2 C1X  C2X
CONECT      C2X    3 N1X  C3X H2X1
CONECT      C3X    3 C2X  C4X  N3X
CONECT      C4X    3 N2X  C3X  O1X
CONECT      O1X    1 C4X
CONECT      N3X    3 C3X H3X1 H3X2
CONECT      C5X    3 C1X  C6X  C0X
CONECT      C6X    3 C5X  C7X H6X1
CONECT      C7X    3 C6X  C8X H7X1
CONECT      C8X    3 C7X  C9X H8X1
CONECT      C9X    3 C8X  C0X H9X1
CONECT      C0X    3 C5X  C9X H0X1
CONECT      H11    1 C1
CONECT      HO1    1 O1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HVA1    1 CVA
CONECT     HVB1    1 CVB
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT     HNV1    1 NV
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     H2X1    1 C2X
CONECT     H3X1    1 N3X
CONECT     H3X2    1 N3X
CONECT     H6X1    1 C6X
CONECT     H7X1    1 C7X
CONECT     H8X1    1 C8X
CONECT     H9X1    1 C9X
CONECT     H0X1    1 C0X
END   
HET    681             63
HETSYN     681 ONO-6818
HETNAM     681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TE
HETNAM   2 681 RT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROX
HETNAM   3 681 YETHYL]ACETAMIDE
FORMUL      681    C23 H30 N6 O4

RESIDUE   682     53
CONECT      CX     4 CY   CZ   O5   HX
CONECT      CY     4 CX   N4   C6   HY
CONECT      CZ     3 CX   N13  S16
CONECT      OX     1 C19
CONECT      N4     3 CY   C19  HN4
CONECT      O5     2 CX   HO5
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      N13    2 CZ   C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 CZ   C15
CONECT      N17    3 C18  C23  H17
CONECT      C18    4 N17  C19  C20  H18
CONECT      C19    3 OX   N4   C18
CONECT      C20    4 C18  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    3 N17  N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      HX     1 CX
CONECT      HY     1 CY
CONECT      HN4    1 N4
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    682             53
HETNAM     682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO
HETNAM   2 682 }-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
FORMUL      682    C15 H27 N7 O3 S1

RESIDUE   683     33
CONECT      OX1    1 CY1
CONECT      CY1    3 OX1  OX2  CY2
CONECT      OX2    2 CY1  H1
CONECT      CY2    3 CY1  CY3  CY0
CONECT      CY3    3 CY2  CY4  H2
CONECT      CY4    3 CY3  C4   CY5
CONECT      C4     4 CY4  H3   H4   H5
CONECT      CY5    3 CY4  CY6  H6
CONECT      CY6    3 CY5  CY0  H7
CONECT      CY0    3 CY2  CY6  N1
CONECT      N1     3 CY0  CX2  H8
CONECT      CX2    3 N1   CX3  CX1
CONECT      CX3    3 CX2  CX4  H9
CONECT      CX4    3 CX3  CX5  H10
CONECT      CX5    3 CX4  CX6  H11
CONECT      CX6    3 CX5  CX1  H12
CONECT      CX1    3 CX2  CX6  CX0
CONECT      CX0    3 CX1  OY1  OY2
CONECT      OY1    1 CX0
CONECT      OY2    2 CX0  H13
CONECT      H1     1 OX2
CONECT      H2     1 CY3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 CY5
CONECT      H7     1 CY6
CONECT      H8     1 N1
CONECT      H9     1 CX3
CONECT      H10    1 CX4
CONECT      H11    1 CX5
CONECT      H12    1 CX6
CONECT      H13    1 OY2
END   
HET    683             33
HETNAM     683 2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid
FORMUL      683    C15 H13 N1 O4

RESIDUE   684     58
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN4 HN4A
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   CBF  CBG
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      OAC    1 CAX
CONECT      OAD    2 CAX HOAD
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAJ  CBA  HAG
CONECT      CAH    3 CAE  CBC  HAH
CONECT      CAI    3 CAF  CBF  HAI
CONECT      CAJ    3 CAG  CBG  HAJ
CONECT      CAK    3 CAL  CBC  HAK
CONECT      CAL    3 CAK  CBD  HAL
CONECT      CAN    3 CBA  CBD  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  OAW  HAP HAPA
CONECT      CAQ    4 CAO  CAX  HAQ HAQA
CONECT      OAW    2 CAP  CBA
CONECT      CAX    3 OAC  OAD  CAQ
CONECT      CBA    3 CAG  CAN  OAW
CONECT      CBC    3 CAH  CAK  CBF
CONECT      CBD    3 CAL  CAN  CBG
CONECT      CBF    3 N10  CAI  CBC
CONECT      CBG    3 N10  CAJ  CBD
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    684             58
HETSYN     684 PT684
HETNAM     684 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f
HETNAM   2 684 ]azepin-2-yl}oxy)butanoic acid
FORMUL      684    C25 H23 N7 O3

RESIDUE   685     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C4   N6   H2
CONECT      C4     4 C2   O5   H4   H4A
CONECT      O5     2 C4   HO5
CONECT      N6     3 C2   C7   HN6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   S10  C13
CONECT      S10    2 C9   C11
CONECT      C11    3 S10  N12  C15
CONECT      N12    2 C11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 C11  C16  N29
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N29
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  C28
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    3 C21  C26  H28
CONECT      N29    2 C15  C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO5    1 O5
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
END   
HET    685             51
HETSYN     685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)
HETSYN   2 685 -1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxam
HETSYN   3 685 ide
HETNAM     685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)
HETNAM   2 685 -2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carbo
HETNAM   3 685 xamide
FORMUL      685    C20 H23 N5 O2 S1

RESIDUE   686    142
CONECT      C34    3 C31  C33  N6
CONECT      C31    3 C34  C30  H2
CONECT      C30    3 C31  C29  H3
CONECT      C33    3 C34  C32  H4
CONECT      C32    3 C33  C29  H5
CONECT      C29    3 C30  C32  N5
CONECT      N5     3 C29  C26  C28
CONECT      C26    4 N5   C25  H6   H7
CONECT      C25    4 C26  N4   H8   H9
CONECT      C28    4 N5   C27  H10  H11
CONECT      C27    4 C28  N4   H12  H13
CONECT      N4     3 C25  C27  C24
CONECT      C24    3 N4   C22  N3
CONECT      C22    3 C24  C21  H14
CONECT      C21    3 C22  C20  H15
CONECT      N3     2 C24  C23
CONECT      C23    3 N3   C20  H16
CONECT      C20    3 C21  C23  C
CONECT      C      3 C20  O    N
CONECT      O      1 C
CONECT      N      3 C    C1   C8
CONECT      C1     4 N    C2   H17  H18
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H19
CONECT      C6     3 C7   C5   H20
CONECT      C5     3 C6   BR   C4
CONECT      BR     1 C5
CONECT      C4     3 C5   C3   H21
CONECT      C3     3 C2   C4   H22
CONECT      C8     4 N    C9   H23  H24
CONECT      C9     4 C8   C10  H25  H26
CONECT      C10    4 C9   C11  H27  H28
CONECT      C11    4 C10  C12  H29  H30
CONECT      C12    4 C11  C13  N1   H31
CONECT      C13    3 C12  O2   O1
CONECT      O2     1 C13
CONECT      O1     2 C13  H32
CONECT      N1     3 C12  C14  H33
CONECT      C14    3 N1   O7   N2
CONECT      O7     1 C14
CONECT      N2     3 C14  C15  H34
CONECT      C15    4 N2   C19  C16  H35
CONECT      C19    3 C15  O6   O5
CONECT      O6     1 C19
CONECT      O5     2 C19  H36
CONECT      C16    4 C15  C17  H37  H38
CONECT      C17    4 C16  C18  H39  H40
CONECT      C18    3 C17  O4   O3
CONECT      O4     2 C18  H41
CONECT      O3     1 C18
CONECT      H2     1 C31
CONECT      H3     1 C30
CONECT      H4     1 C33
CONECT      H5     1 C32
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C7
CONECT      H20    1 C6
CONECT      H21    1 C4
CONECT      H22    1 C3
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C12
CONECT      H32    1 O1
CONECT      H33    1 N1
CONECT      H34    1 N2
CONECT      H35    1 C15
CONECT      H36    1 O5
CONECT      H37    1 C16
CONECT      H38    1 C16
CONECT      H39    1 C17
CONECT      H40    1 C17
CONECT      H41    1 O4
CONECT      N6     3 C34  C36  C37
CONECT      C36    4 N6   C38  H1   H42
CONECT      C37    4 N6   C39  H43  H44
CONECT      C38    4 C36  N7   H45  H46
CONECT      C39    4 C37  N7   H47  H48
CONECT      N7     3 C38  C39  C41
CONECT      C41    3 N7   O8   C43
CONECT      O8     1 C41
CONECT      C43    3 C41  C35  C40
CONECT      C35    3 C43  C44  H49
CONECT      C40    3 C43  C42  H50
CONECT      C42    3 C40  C45  H51
CONECT      C44    3 C35  C45  C47
CONECT      C45    3 C42  C44  C46
CONECT      C46    3 C45  O9   O10
CONECT      O9     1 C46
CONECT      O10    2 C46  H52
CONECT      C47    3 C44  C48  C49
CONECT      C48    3 C47  C51  C53
CONECT      C49    3 C47  C50  C52
CONECT      C50    3 C49  O12  C57
CONECT      C51    3 C48  O12  C54
CONECT      O12    2 C50  C51
CONECT      C53    3 C48  C55  H60
CONECT      C54    3 C51  C56  H62
CONECT      C55    3 C53  C56  H64
CONECT      C56    3 C54  C55  O11
CONECT      O11    1 C56
CONECT      H1     1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C38
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 C39
CONECT      H49    1 C35
CONECT      H50    1 C40
CONECT      H51    1 C42
CONECT      H52    1 O10
CONECT      H60    1 C53
CONECT      H62    1 C54
CONECT      H64    1 C55
CONECT      C52    3 C49  C59  H53
CONECT      C57    3 C50  C58  H55
CONECT      C58    3 C57  C59  O13
CONECT      C59    3 C52  C58  H56
CONECT      O13    2 C58  H57
CONECT      H53    1 C52
CONECT      H55    1 C57
CONECT      H56    1 C59
CONECT      H57    1 O13
END   
HET    686            142
HETNAM     686 N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6
HETNAM   2 686 -hydroxy-3-oxo-3H-xanthen-9-yl)benzoyl]piperazin-1-yl}p
HETNAM   3 686 henyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-car
HETNAM   4 686 boxypentyl}carbamoyl)-L-glutamic acid
FORMUL      686    C60 H59 Br1 N8 O14

RESIDUE   687     77
CONECT      O76    1 C75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O30
CONECT      C4     3 C3   C5   C75
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C11
CONECT      P7     4 O8   O9   O10  O30
CONECT      O8     1 P7
CONECT      O9     2 P7   H9
CONECT      O10    2 P7   H10
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  N15  H12
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C20  H14
CONECT      N15    3 C12  C16  H15
CONECT      C16    3 N15  C17  O18
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C16
CONECT      O19    1 C13
CONECT      C20    4 N14  C21  C26  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C20  N25  O29
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C53  C57
CONECT      O29    1 C26
CONECT      O30    2 C3   P7
CONECT      C53    3 C28  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  C62
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C28  C56  H57
CONECT      C62    3 C55  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C75    3 O76  C4   H75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
xxCONECT      H9     1 O9
xxCONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H75    1 C75
END   
HET    687             77
HETSYN     687 RU84687
HETNAM     687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 687 YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE
FORMUL      687    C31 H34 N3 O8 P1

RESIDUE   688     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   O1
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   O2
CONECT      O1     2 C4   C21
CONECT      O2     2 C6   C11
CONECT      C7     3 C2   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      C11    3 O2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O11
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      O11    2 C16 HO11
CONECT      C21    3 O1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C29 HN21
CONECT      N22    2 C27  C28
CONECT      C28    3 N22  C29  H28
CONECT      C29    3 N21  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HO11    1 O11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    688             49
HETSYN     688 ZK-806688
HETNAM     688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHY
HETNAM   2 688 DRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID
FORMUL      688    C22 H17 N5 O5

RESIDUE   689     45
CONECT      CAN    4 CAK HAN1 HAN2 HAN3
CONECT      CAK    4 CAN  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  CAO  CAI  HAJ
CONECT      CAO    3 CAJ  CAR  CAQ
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      CAQ    3 CAO  CAP  HAQ
CONECT      CAP    4 CAQ  CAS  CAL  HAP
CONECT      CAS    4 CAP HAS1 HAS2 HAS3
CONECT      CAL    4 CAK  CAP  CAT  CAM
CONECT      CAT    4 CAL  OAU HAT1 HAT2
CONECT      OAU    2 CAT  HAU
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAU    1 OAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    689             45
HETNAM     689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABI
HETNAM   2 689 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      689    C18 H24 O3

RESIDUE   68A     23
CONECT      C5     3 S4   N6   C12
CONECT      C7     3 N6   N8   H1
CONECT      C10    3 N8   O11  C12
CONECT      C13    3 C3   O14  O15
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C13  C2   S4
CONECT      S4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C10  C9
CONECT      C9     4 N8   H5   H6   H7
CONECT      O11    1 C10
CONECT      C12    3 C5   C10  C2
CONECT      O14    2 C13  H8
CONECT      O15    1 C13
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 O14
END   
HET    68A             23
HETNAM     68A 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6
HETNAM   2 68A -carboxylic acid
FORMUL      68A    C9 H8 N2 O3 S1

RESIDUE   68B     24
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H2
CONECT      C7     3 N6   N8   H3
CONECT      C10    3 C15  C2   C11
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C10  C14  H5
CONECT      O1     1 C2
CONECT      C2     3 N3   C10  O1
CONECT      N6     2 C5   C7
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C14    3 C13  C15  H9
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
END   
HET    68B             24
HETNAM     68B N-(pyrimidin-5-yl)benzamide
FORMUL      68B    C11 H9 N3 O1

RESIDUE   68C     26
CONECT      C5     3 S4   N6   C11
CONECT      C7     3 N6   N8   H1
CONECT      C15    3 N14  N16  S19
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   S4   C12
CONECT      S4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C9   H5
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C5   C2   C9
CONECT      C12    3 C3   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H6
CONECT      N16    2 C15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  S19  H7
CONECT      S19    2 C15  C18
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 N8
CONECT      H6     1 N14
CONECT      H7     1 C18
END   
HET    68C             26
HETNAM     68C 5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothi
HETNAM   2 68C eno[2,3-d]pyrimidine-6-carboxamide
FORMUL      68C    C10 H7 N5 O2 S2

RESIDUE   68D     37
CONECT      C5     3 S4   N6   C11
CONECT      C7     3 N6   N8   H1
CONECT      C15    3 C20  N14  C16
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C15  C21  C19
CONECT      C21    4 C20  C22  H3   H4
CONECT      C22    3 C21  O23  O24
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   S4   C12
CONECT      S4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C5   C2   C9
CONECT      C12    3 C3   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H9
CONECT      C16    3 C15  C17  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C20  C18  H12
CONECT      O23    2 C22  H13
CONECT      O24    1 C22
CONECT      H1     1 C7
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N8
CONECT      H9     1 N14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 O23
END   
HET    68D             37
HETNAM     68D {2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-
HETNAM   2 68D 6-carbonyl)amino]phenyl}acetic acid
FORMUL      68D    C16 H13 N3 O4 S1

RESIDUE   68E     54
CONECT      C1     3 C2   C7   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C5   C4
CONECT      O1     2 C14  H2
CONECT      O2     1 C15
CONECT      O3     1 S1
CONECT      C11    3 C12  S    C10
CONECT      C12    2 C11  C13
CONECT      C13    2 C12  C14
CONECT      C14    4 O1   C13  H3   H4
CONECT      C15    3 O2   N    C5
CONECT      C16    3 C17  C24  S1
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  N1   H10
CONECT      C24    3 C16  C20  N1
CONECT      O4     1 S1
CONECT      S1     4 O3   C16  O4   N
CONECT      N1     2 C23  C24
CONECT      N      3 C15  S1   H11
CONECT      C5     3 C3   C15  C6
CONECT      C4     4 C3   H12  H13  H14
CONECT      C6     3 C5   C7   H15
CONECT      C7     3 C1   C6   C8
CONECT      O      2 C1   C
CONECT      C      4 O    H16  H17  H18
CONECT      C8     3 C7   S    C9
CONECT      S      2 C11  C8
CONECT      C10    3 C11  C9   H19
CONECT      C9     3 C8   C10  H20
CONECT      H1     1 C2
CONECT      H2     1 O1
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 N
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C10
CONECT      H20    1 C9
END   
HET    68E             54
HETNAM     68E 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-
HETNAM   2 68E 2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
FORMUL      68E    C25 H20 N2 O5 S2

RESIDUE   68F     48
CONECT      OAG    2 CAC  H1
CONECT      CAC    4 OAG  CAB  CAD  H2
CONECT      CAB    4 CAC  OAH  CAA  H3
CONECT      OAH    2 CAB  H4
CONECT      CAA    4 CAB  CAI  NAE  H5
CONECT      CAI    4 CAA  H6   H7   H8
CONECT      NAE    3 CAA  CAD  H9
CONECT      CAD    4 CAC  NAE  CAF  H11
CONECT      CAF    4 CAD  CAJ  H12  H13
CONECT      CAJ    4 CAF  CAK  H14  H15
CONECT      CAK    4 CAJ  CAL  H16  H17
CONECT      CAL    4 CAK  CAM  H18  H19
CONECT      CAM    4 CAL  NAQ  CAN  H20
CONECT      NAQ    3 CAM  CAP  H21
CONECT      CAP    4 NAQ  CAR  CAO  H23
CONECT      CAR    4 CAP  H24  H25  H26
CONECT      CAO    4 CAP  OAS  CAN  H27
CONECT      OAS    2 CAO  H28
CONECT      CAN    4 CAM  CAO  OAT  H29
CONECT      OAT    2 CAN  H30
CONECT      H1     1 OAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 OAH
CONECT      H5     1 CAA
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 NAE
CONECT      H11    1 CAD
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 NAQ
CONECT      H23    1 CAP
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 CAO
CONECT      H28    1 OAS
CONECT      H29    1 CAN
CONECT      H30    1 OAT
END   
HET    68F             48
HETNAM     68F (2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis
HETNAM   2 68F (5-methylpyrrolidine-3,4-diol)
FORMUL      68F    C14 H28 N2 O4

RESIDUE   68G    138
CONECT      C1     4 C2   O2A  H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H5   H6
CONECT      C5     4 C3   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C10  H13
CONECT      C9     4 C8   H14  H15  H16
CONECT      C10    4 C8   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  C15  H23
CONECT      C14    4 C13  H24  H25  H26
CONECT      C15    4 C13  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  C19  C20  H33
CONECT      C19    4 C18  H34  H35  H36
CONECT      C20    4 C18  H37  H38  H39
CONECT      O2A    2 C1   CGA
CONECT      CGA    3 O2A  O1A  CBA
CONECT      O1A    1 CGA
CONECT      CBA    4 CGA  CAA  H40  H41
CONECT      CAA    4 CBA  C2A  H42  H43
CONECT      C2A    3 CAA  C3A  C1A
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H44  H45  H46
CONECT      C4A    3 C3A  CHB  NA
CONECT      CHB    3 C4A  C1B  H47
CONECT      NA     3 C4A  C1A  MG
CONECT      C1A    3 C2A  NA   CHA
CONECT      CHA    3 C1A  CBD  C4D
CONECT      CBD    4 CHA  CGD  O    CAD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D  H48  H49  H50
CONECT      O      2 CBD  H51
CONECT      CAD    3 CBD  OBD  C3D
CONECT      OBD    1 CAD
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H52  H53  H54
CONECT      C4D    3 CHA  C3D  ND
CONECT      ND     3 C4D  C1D  MG
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  H55
CONECT      C4C    3 CHD  NC   C3C
CONECT      NC     3 C4C  MG   C1C
CONECT      MG     4 NA   ND   NC   NB
CONECT      C3C    3 C4C  CAC  C2C
CONECT      CAC    4 C3C  CBC  H56  H57
CONECT      CBC    4 CAC  H58  H59  H60
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C  H61  H62  H63
CONECT      C1C    3 NC   C2C  CHC
CONECT      CHC    3 C1C  C4B  H64
CONECT      C4B    3 CHC  NB   C3B
CONECT      NB     3 MG   C4B  C1B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H65  H66  H67
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    4 C3B  CBB  H68  H69
CONECT      CBB    4 CAB  H70  H71  H72
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 CBA
CONECT      H41    1 CBA
CONECT      H42    1 CAA
CONECT      H43    1 CAA
CONECT      H44    1 CMA
CONECT      H45    1 CMA
CONECT      H46    1 CMA
CONECT      H47    1 CHB
CONECT      H48    1 CED
CONECT      H49    1 CED
CONECT      H50    1 CED
CONECT      H51    1 O
CONECT      H52    1 CMD
CONECT      H53    1 CMD
CONECT      H54    1 CMD
CONECT      H55    1 CHD
CONECT      H56    1 CAC
CONECT      H57    1 CAC
CONECT      H58    1 CBC
CONECT      H59    1 CBC
CONECT      H60    1 CBC
CONECT      H61    1 CMC
CONECT      H62    1 CMC
CONECT      H63    1 CMC
CONECT      H64    1 CHC
CONECT      H65    1 CMB
CONECT      H66    1 CMB
CONECT      H67    1 CMB
CONECT      H68    1 CAB
CONECT      H69    1 CAB
CONECT      H70    1 CBB
CONECT      H71    1 CBB
CONECT      H72    1 CBB
END   
HET    68G            138
HETNAM     68G 13'2-hydroxyl-Chlorophyll a
FORMUL      68G    C55 H72 Mg1 N4 O6

RESIDUE   68H     38
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C12 H21C H22C
CONECT      C12    3 C2   C11  C13
CONECT      C11    3 C12  O1   C10
CONECT      O1     2 C11  H1
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C1
CONECT      C1     4 C8   O3   C3   HA
CONECT      O3     2 C1   H3
CONECT      C3     4 C1   N1  H31C H32C
CONECT      N1     3 C3   C4   HB
CONECT      C4     4 N1   C7   C6   C5
CONECT      C7     4 C4  H71C H72C H73C
CONECT      C6     4 C4  H61C H62C H63C
CONECT      C5     4 C4  H51C H52C H53C
CONECT      H2     1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H13    1 C13
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HA     1 C1
CONECT      H3     1 O3
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HB     1 N1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
END   
HET    68H             38
HETNAM     68H SALBUTAMOL
FORMUL      68H    C13 H21 N1 O3

RESIDUE   68J     83
CONECT      C16    4 C15  H1   H2   H3
CONECT      C15    4 C16  C17  C18  C14
CONECT      C17    4 C15  H4   H5   H6
CONECT      C18    4 C15  H7   H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    4 C14  N2   H12  H13
CONECT      N2     3 C13  C12  H14
CONECT      C12    3 N2   O1   C11
CONECT      O1     1 C12
CONECT      C11    4 C12  C10  H15  H16
CONECT      C10    4 C11  C8   H17  H18
CONECT      C8     3 C10  C7   C9
CONECT      C7     3 C8   N1   N3
CONECT      N1     2 C7   C4
CONECT      N3     3 C7   H19  H20
CONECT      C9     3 C8   C5   H21
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H22
CONECT      C4     3 N1   C5   C3
CONECT      C3     3 C4   C2   H23
CONECT      C2     3 C3   C1   H24
CONECT      C1     3 C6   C2   C19
CONECT      C19    3 C1   C24  C20
CONECT      C24    3 C19  C23  H25
CONECT      C23    3 C24  C22  H26
CONECT      C22    3 C23  C21  H27
CONECT      C21    3 C22  C20  H28
CONECT      C20    3 C19  C21  C25
CONECT      C25    2 C20  C26
CONECT      C26    2 C25  C27
CONECT      C27    4 C26  C28  H29  H30
CONECT      C28    4 C27  C29  C30  N4
CONECT      C29    4 C28  C30  H31  H32
CONECT      C30    4 C28  C29  H33  H34
CONECT      N4     3 C28  C31  H35
CONECT      C31    3 N4   O2   C32
CONECT      O2     1 C31
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H36
CONECT      C34    3 C33  C35  H37
CONECT      C35    3 C34  F1   C36
CONECT      F1     1 C35
CONECT      C36    3 C35  C37  H38
CONECT      C37    3 C32  C36  H39
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N3
CONECT      H20    1 N3
CONECT      H21    1 C9
CONECT      H22    1 C6
CONECT      H23    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C24
CONECT      H26    1 C23
CONECT      H27    1 C22
CONECT      H28    1 C21
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 N4
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C36
CONECT      H39    1 C37
END   
HET    68J             83
HETNAM     68J N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-o
HETNAM   2 68J xopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropy
HETNAM   3 68J l)-4-fluorobenzamide
FORMUL      68J    C37 H39 F1 N4 O2

RESIDUE   68K     86
CONECT      C16    4 C15  H1   H2   H3
CONECT      C15    4 C16  C17  C18  C14
CONECT      C17    4 C15  H4   H5   H6
CONECT      C18    4 C15  H7   H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    4 C14  N2   H12  H13
CONECT      N2     3 C13  C12  H14
CONECT      C12    3 N2   O1   C11
CONECT      O1     1 C12
CONECT      C11    4 C12  C10  H15  H16
CONECT      C10    4 C11  C8   H17  H18
CONECT      C8     3 C10  C7   C9
CONECT      C7     3 C8   N1   N3
CONECT      N1     2 C7   C4
CONECT      N3     3 C7   H19  H20
CONECT      C9     3 C8   C5   H21
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H22
CONECT      C4     3 N1   C5   C3
CONECT      C3     3 C4   C2   H23
CONECT      C2     3 C3   C1   H24
CONECT      C1     3 C6   C2   C19
CONECT      C19    3 C1   C24  C20
CONECT      C24    3 C19  C23  H25
CONECT      C23    3 C24  C22  H26
CONECT      C22    3 C23  C21  H27
CONECT      C21    3 C22  C20  H28
CONECT      C20    3 C19  C21  C25
CONECT      C25    4 C20  C26  H29  H30
CONECT      C26    4 C25  C27  H31  H32
CONECT      C27    3 C26  C28  N4
CONECT      C28    3 C27  C29  H33
CONECT      C29    3 C28  C30  H34
CONECT      N4     2 C27  C31
CONECT      C31    3 N4   C30  H35
CONECT      C30    3 C29  C31  N5
CONECT      N5     3 C30  C32  H36
CONECT      C32    3 N5   O2   C33
CONECT      O2     1 C32
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H37
CONECT      C35    3 C34  C36  H38
CONECT      C36    3 C35  F1   C37
CONECT      F1     1 C36
CONECT      C37    3 C36  C38  H39
CONECT      C38    3 C33  C37  H40
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N3
CONECT      H20    1 N3
CONECT      H21    1 C9
CONECT      H22    1 C6
CONECT      H23    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C24
CONECT      H26    1 C23
CONECT      H27    1 C22
CONECT      H28    1 C21
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 N5
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C38
END   
HET    68K             86
HETNAM     68K N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-o
HETNAM   2 68K xopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-flu
HETNAM   3 68K orobenzamide
FORMUL      68K    C38 H40 F1 N5 O2

RESIDUE   68L     55
CONECT      C16    4 O3   C15  H1   H2
CONECT      O3     2 C16  C17
CONECT      C17    4 O3   C18  H3   H4
CONECT      C18    4 C17  C19  H5   H6
CONECT      C19    3 C18  C15  H7
CONECT      C15    3 C16  C19  C11
CONECT      C11    3 C15  C12  N1
CONECT      C12    3 C11  C8   H8
CONECT      N1     2 C11  C10
CONECT      C10    3 N1   C7   H9
CONECT      C7     3 C10  O1   C8
CONECT      O1     2 C7   C4
CONECT      C8     3 C12  C7   C9
CONECT      C9     4 C8   C13  N3   C5
CONECT      C13    4 C9   O2   H10  H11
CONECT      O2     2 C13  C14
CONECT      C14    3 O2   N3   N4
CONECT      N3     2 C9   C14
CONECT      N4     3 C14  H15  H16
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H18
CONECT      C4     3 O1   C5   C3
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C1   H20
CONECT      C1     3 C6   C2   N2
CONECT      N2     3 C1   C20  H21
CONECT      C20    3 N2   O4   C21
CONECT      O4     1 C20
CONECT      C21    3 C20  C25  N5
CONECT      C25    3 C21  C24  H22
CONECT      C24    3 C25  C23  H23
CONECT      C23    3 C24  CL1  C22
CONECT      CL1    1 C23
CONECT      C22    3 C23  N5   H24
CONECT      N5     2 C21  C22
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H15    1 N4
CONECT      H16    1 N4
CONECT      H18    1 C6
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 N2
CONECT      H22    1 C25
CONECT      H23    1 C24
CONECT      H24    1 C22
END   
HET    68L             55
HETNAM     68L N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spir
HETNAM   2 68L o[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-
HETNAM   3 68L 5-chloropyridine-2-carboxamide
FORMUL      68L    C25 H20 Cl1 N5 O4

RESIDUE   68M     62
CONECT      C18    4 C16  H1   H2   H3
CONECT      C16    4 C18  C19  C20  C15
CONECT      C19    4 C16  H4   H5   H6
CONECT      C20    4 C16  H7   H8   H9
CONECT      C15    4 C16  C14  H10  H11
CONECT      C14    4 C15  N3   H12  H13
CONECT      N3     3 C14  C13  H14
CONECT      C13    3 N3   O1   C12
CONECT      O1     1 C13
CONECT      C12    4 C13  C17  C11  H15
CONECT      C17    4 C12  H16  H17  H18
CONECT      C11    4 C12  C4   H19  H20
CONECT      C4     3 C11  C3   C5
CONECT      C3     3 C4   N1   N2
CONECT      N1     2 C3   C2
CONECT      N2     3 C3   H21  H22
CONECT      C5     3 C4   C1   H23
CONECT      C1     3 C5   C6   C2
CONECT      C6     3 C1   C7   H24
CONECT      C2     3 N1   C1   C9
CONECT      C9     3 C2   C8   H25
CONECT      C8     3 C9   C7   H26
CONECT      C7     3 C6   C8   C10
CONECT      C10    3 C7   N4   C21
CONECT      N4     2 C10  C24
CONECT      C24    3 N4   C23  H27
CONECT      C23    3 C24  C22  H28
CONECT      C22    3 C23  C21  H29
CONECT      C21    3 C10  C22  C25
CONECT      C25    4 C21  H30  H31  H32
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 N3
CONECT      H15    1 C12
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C9
CONECT      H26    1 C8
CONECT      H27    1 C24
CONECT      H28    1 C23
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C25
END   
HET    68M             62
HETNAM     68M (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-
HETNAM   2 68M N-(3,3-dimethylbutyl)-2-methylpropanamide
FORMUL      68M    C25 H32 N4 O1

RESIDUE   68N     25
CONECT      CAD    3 CAB  CAJ  H1
CONECT      CAB    3 CAD  CAC  H2
CONECT      CAC    3 CAB  CAE  H3
CONECT      CAE    3 CAC  CAK  H4
CONECT      CAK    3 CAE  CAJ  CAL
CONECT      CAJ    3 CAD  CAK  CAH
CONECT      CAH    4 CAJ  CAG  H5   H6
CONECT      CAG    4 CAH  NAI  H7   H8
CONECT      NAI    3 CAG  CAL  H9
CONECT      CAL    4 CAK  NAI  CAF  H11
CONECT      CAF    4 CAL  OAA  H12  H13
CONECT      OAA    2 CAF  H14
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 NAI
CONECT      H11    1 CAL
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 OAA
END   
HET    68N             25
HETNAM     68N [(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
FORMUL      68N    C10 H13 N1 O1

RESIDUE   68O     30
CONECT      FAD    1 CAO
CONECT      CAO    3 FAD  CAG  CAR
CONECT      CAG    3 CAO  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAR    3 CAO  CAH  OAL
CONECT      OAL    2 CAR  CAQ
CONECT      CAQ    3 OAL  CAJ  CAM
CONECT      CAJ    3 CAQ  CAN  HAJ
CONECT      CAN    3 CAJ  FAC  CAP
CONECT      FAC    1 CAN
CONECT      CAP    3 CAN  CAK  CAI
CONECT      CAK    4 CAP  CAA  HAL  HAK
CONECT      CAA    4 CAK  HAC  HAB  HAA
CONECT      CAI    3 CAP  CAM  HAI
CONECT      CAM    3 CAQ  CAI  OAB
CONECT      OAB    2 CAM  HAM
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAK
CONECT      HAK    1 CAK
CONECT      HAC    1 CAA
CONECT      HAB    1 CAA
CONECT      HAA    1 CAA
CONECT      HAI    1 CAI
CONECT      HAM    1 OAB
END   
HET    68O             30
HETNAM     68O 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
FORMUL      68O    C14 H12 F2 O2

RESIDUE   68P     45
CONECT      C10    3 C15  C05  C16
CONECT      C13    3 C17  C07  H1
CONECT      C15    3 C10  C19  H2
CONECT      C17    3 C13  C18  H3
CONECT      C20    3 C21  C16  H4
CONECT      C21    3 C20  F01  C19
CONECT      C22    4 N03  H5   H6   H7
CONECT      C24    2 N04  C18
CONECT      F01    1 C21
CONECT      O02    2 C05  C11
CONECT      N03    3 C22  C12  C23
CONECT      N04    1 C24
CONECT      C05    4 C10  O02  C06  C07
CONECT      C06    4 C05  C09  H9   H10
CONECT      C07    3 C13  C05  C08
CONECT      C08    3 C07  C11  C14
CONECT      C09    4 C06  C12  H11  H12
CONECT      C11    4 O02  C08  H13  H14
CONECT      C12    4 N03  C09  H15  H16
CONECT      C14    3 C08  C18  H17
CONECT      C16    3 C10  C20  H18
CONECT      C18    3 C17  C24  C14
CONECT      C19    3 C15  C21  H19
CONECT      C23    4 N03  H20  H21  H22
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
END   
HET    68P             45
HETNAM     68P (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3
HETNAM   2 68P -dihydro-2-benzofuran-5-carbonitrile
FORMUL      68P    C20 H21 F1 N2 O1

RESIDUE   68Q     31
CONECT      OAA    2 CAO  H1
CONECT      CAO    3 OAA  OAC  CAU
CONECT      OAC    1 CAO
CONECT      CAU    3 CAO  CAL  CAH
CONECT      CAL    3 CAU  CAQ  H2
CONECT      CAH    3 CAU  CAF  H3
CONECT      CAF    3 CAH  CAG  H4
CONECT      CAG    3 CAF  CAQ  H5
CONECT      CAQ    3 CAL  CAG  NAM
CONECT      NAM    3 CAQ  CAP  H6
CONECT      CAP    3 NAM  OAB  NAN
CONECT      OAB    1 CAP
CONECT      NAN    3 CAP  CAR  H7
CONECT      CAR    3 NAN  CAK  CAI
CONECT      CAK    3 CAR  CAT  H8
CONECT      CAT    3 CAK  CL1  CAS
CONECT      CL1    1 CAT
CONECT      CAS    3 CAT  CL2  CAJ
CONECT      CL2    1 CAS
CONECT      CAJ    3 CAS  CAI  H9
CONECT      CAI    3 CAR  CAJ  H10
CONECT      H1     1 OAA
CONECT      H2     1 CAL
CONECT      H3     1 CAH
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 NAM
CONECT      H7     1 NAN
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAI
END   
HET    68Q             31
HETNAM     68Q 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
FORMUL      68Q    C14 H10 Cl2 N2 O3

RESIDUE   68R     54
CONECT      C10    3 C05  N09  O11
CONECT      C13    3 N09  C14  C18
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C18  H2
CONECT      C20    4 C19  H3   H4   H5
CONECT      C22    3 N21  C23  N27
CONECT      C24    3 C23  N25  N28
CONECT      C26    3 N25  N27  H6
CONECT      CL1    1 C06
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  H8
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 CL1  C01  C05
CONECT      N07    2 C04  C08
CONECT      C08    3 N07  N09  C19
CONECT      N09    3 C10  C13  C08
CONECT      O11    1 C10
CONECT      C14    3 C13  C15  H10
CONECT      C16    3 C15  C17  H11
CONECT      C18    3 C13  C17  H12
CONECT      C19    4 C20  C08  N21  H13
CONECT      N21    3 C22  C19  H14
CONECT      C23    3 C22  C24  C29
CONECT      N25    2 C24  C26
CONECT      N27    2 C22  C26
CONECT      N28    3 C24  H15  H16
CONECT      C29    2 C23  C30
CONECT      C30    2 C29  C31
CONECT      C31    3 C30  C32  C35
CONECT      C32    3 C31  N33  H17
CONECT      N33    3 C32  N34  H18
CONECT      N34    2 N33  C35
CONECT      C35    3 C31  N34  H19
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 N21
CONECT      H15    1 N28
CONECT      H16    1 N28
CONECT      H17    1 C32
CONECT      H18    1 N33
CONECT      H19    1 C35
END   
HET    68R             54
HETNAM     68R 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimid
HETNAM   2 68R in-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-
HETNAM   3 68R one
FORMUL      68R    C25 H19 Cl1 N8 O1

RESIDUE   68T     54
CONECT      C1     3 C2   C15  O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   O1   C5
CONECT      O1     2 C3   C4
CONECT      O2     1 S
CONECT      O3     2 C9   C10
CONECT      C11    3 C12  C9   H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C7   H4
CONECT      C14    3 C15  C5   H5
CONECT      C15    3 C1   C14  C16
CONECT      C16    3 C15  C17  S1
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  S1
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C22
CONECT      C22    4 C21  O6   H8   H9
CONECT      O5     1 C6
CONECT      C6     3 O5   N    C5
CONECT      N      3 C6   S    H10
CONECT      S      4 O2   N    O4   C7
CONECT      O4     1 S
CONECT      C7     3 C13  S    C8
CONECT      C9     3 O3   C11  C8
CONECT      C10    4 O3   H11  H12  H13
CONECT      C8     3 C7   C9   H14
CONECT      C5     3 C3   C14  C6
CONECT      C4     4 O1   H15  H16  H17
CONECT      O      2 C1   C
CONECT      C      4 O    H18  H19  H20
CONECT      S1     2 C16  C19
CONECT      O6     2 C22  H21
CONECT      H1     1 C2
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 N
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C8
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 O6
END   
HET    68T             54
HETNAM     68T 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimeth
HETNAM   2 68T oxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
FORMUL      68T    C23 H21 N1 O7 S2

RESIDUE   68U     42
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 C5   N2   O4
CONECT      C5     3 C3   N6   C10
CONECT      C7     3 C8   N6   C14
CONECT      C8     3 C7   C11  C9
CONECT      C11    3 C8   N12  H4
CONECT      C15    3 C16  C14  C26
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  C24
CONECT      C18    4 C17  S19  H6   H7
CONECT      O20    1 S19
CONECT      N22    3 C23  C24  S19
CONECT      C23    4 N22  H8   H9   H10
CONECT      C24    3 C17  N22  C25
CONECT      N2     3 C1   C3   H11
CONECT      O4     1 C3
CONECT      N6     2 C5   C7
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C5   C9   H13
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H14
CONECT      C14    3 C7   C15  C13
CONECT      S19    4 C18  O20  N22  O21
CONECT      O21    1 S19
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C15  C25  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 N2
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C25
CONECT      H16    1 C26
END   
HET    68U             42
HETNAM     68U N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6
HETNAM   2 68U ~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
FORMUL      68U    C18 H16 N4 O3 S1

RESIDUE   68V     31
CONECT      OAA    1 CAO
CONECT      CAO    3 OAA  OAC  CAT
CONECT      OAC    2 CAO  H1
CONECT      CAT    3 CAO  CAL  CAG
CONECT      CAL    3 CAT  CAS  H2
CONECT      CAG    3 CAT  CAE  H3
CONECT      CAE    3 CAG  CAF  H4
CONECT      CAF    3 CAE  CAS  H5
CONECT      CAS    3 CAL  CAF  NAN
CONECT      NAN    3 CAS  CAP  H6
CONECT      CAP    3 NAN  OAB  NAM
CONECT      OAB    1 CAP
CONECT      NAM    3 CAP  CAR  H7
CONECT      CAR    3 NAM  CAJ  CAK
CONECT      CAJ    3 CAR  CAH  H8
CONECT      CAH    3 CAJ  CAQ  H9
CONECT      CAQ    3 CAH  BR   CAI
CONECT      BR     1 CAQ
CONECT      CAI    3 CAQ  CAK  H10
CONECT      CAK    3 CAR  CAI  H11
CONECT      H1     1 OAC
CONECT      H2     1 CAL
CONECT      H3     1 CAG
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 NAN
CONECT      H7     1 NAM
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAK
END   
HET    68V             31
HETNAM     68V 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid
FORMUL      68V    C14 H11 Br1 N2 O3

RESIDUE   68W     41
CONECT      OAA    1 CAS
CONECT      CAS    3 OAA  OAC  CAW
CONECT      OAC    2 CAS  H1
CONECT      CAW    3 CAS  CAO  CAK
CONECT      CAO    3 CAW  CAU  H2
CONECT      CAK    3 CAW  CAG  H3
CONECT      CAG    3 CAK  CAI  H4
CONECT      CAI    3 CAG  CAU  H5
CONECT      CAU    3 CAO  CAI  NAQ
CONECT      NAQ    3 CAU  CAT  H6
CONECT      CAT    3 NAQ  OAB  NAR
CONECT      OAB    1 CAT
CONECT      NAR    3 CAT  CAV  H7
CONECT      CAV    3 NAR  CAP  CAJ
CONECT      CAP    3 CAV  CAY  H8
CONECT      CAJ    3 CAV  CAH  H9
CONECT      CAH    3 CAJ  CAN  H10
CONECT      CAN    3 CAH  CAY  H11
CONECT      CAY    3 CAP  CAN  CAX
CONECT      CAX    3 CAY  CAL  CAM
CONECT      CAL    3 CAX  CAE  H12
CONECT      CAE    3 CAL  CAD  H13
CONECT      CAD    3 CAE  CAF  H14
CONECT      CAF    3 CAD  CAM  H15
CONECT      CAM    3 CAX  CAF  H16
CONECT      H1     1 OAC
CONECT      H2     1 CAO
CONECT      H3     1 CAK
CONECT      H4     1 CAG
CONECT      H5     1 CAI
CONECT      H6     1 NAQ
CONECT      H7     1 NAR
CONECT      H8     1 CAP
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAE
CONECT      H14    1 CAD
CONECT      H15    1 CAF
CONECT      H16    1 CAM
END   
HET    68W             41
HETNAM     68W 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid
FORMUL      68W    C20 H16 N2 O3

RESIDUE   68Y     42
CONECT      CAJ    3 CAF  CAK  H1
CONECT      CAF    3 CAJ  NAE  CAG
CONECT      NAE    3 CAF  CAD  H2
CONECT      CAD    4 NAE  CAH  CAC  H3
CONECT      CAH    4 CAD  H4   H5   H6
CONECT      CAC    4 CAD  CAB  H7   H8
CONECT      CAB    3 CAC  OAI  NAA
CONECT      OAI    1 CAB
CONECT      NAA    3 CAB  CAG  H9
CONECT      CAG    3 CAF  NAA  CAM
CONECT      CAM    3 CAG  CAL  H10
CONECT      CAL    3 CAM  CAK  H11
CONECT      CAK    3 CAJ  CAL  OAN
CONECT      OAN    2 CAK  CAO
CONECT      CAO    4 OAN  CAP  CAQ  H12
CONECT      CAP    4 CAO  H13  H14  H15
CONECT      CAQ    3 CAO  CAR  CAV
CONECT      CAR    3 CAQ  CAS  H16
CONECT      CAS    3 CAR  CAT  H17
CONECT      CAT    3 CAS  CAU  H18
CONECT      CAU    3 CAT  CAV  H19
CONECT      CAV    3 CAQ  CAU  H20
CONECT      H1     1 CAJ
CONECT      H2     1 NAE
CONECT      H3     1 CAD
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 NAA
CONECT      H10    1 CAM
CONECT      H11    1 CAL
CONECT      H12    1 CAO
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAR
CONECT      H17    1 CAS
CONECT      H18    1 CAT
CONECT      H19    1 CAU
CONECT      H20    1 CAV
END   
HET    68Y             42
HETNAM     68Y (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydr
HETNAM   2 68Y o-2H-1,5-benzodiazepin-2-one
FORMUL      68Y    C18 H20 N2 O2

RESIDUE   68Z     40
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C6'  H4'
CONECT      C3'    4 C4'  C2'  O3' H3'A
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H21N H22N
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   O8
CONECT      O8     1 C8
CONECT      O3'    2 C3'  H3'
CONECT      O3P    2 P    H3P
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'A    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 O3'
CONECT      H1'    1 C1'
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H1     1 N1
CONECT      H7     1 N7
END   
HET    68Z             40
HETNAM     68Z 1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydr
HETNAM   2 68Z opurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen p
HETNAM   3 68Z hosphate
FORMUL      68Z    C11 H16 N5 O7 P1

RESIDUE   690     68
CONECT      O27    1 S24
CONECT      S24    4 O27  O26  C25  N11
CONECT      O26    1 S24
CONECT      C25    4 S24  H1   H2   H3
CONECT      N11    3 S24  C10  C12
CONECT      C10    3 N11  C9   C28
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C9   O7   C30
CONECT      O7     2 C8   C6
CONECT      C28    3 C10  C31  C29
CONECT      C31    4 C28  C32  C33  H5
CONECT      C32    4 C31  C33  H6   H7
CONECT      C33    4 C31  C32  H8   H9
CONECT      C29    3 C28  C30  H10
CONECT      C30    3 C8   C29  C5
CONECT      C5     3 C30  C3   C6
CONECT      C3     3 C5   N2   O4
CONECT      N2     3 C3   C1   H11
CONECT      C1     4 N2   H12  H13  H14
CONECT      O4     1 C3
CONECT      C6     3 O7   C5   C34
CONECT      C34    3 C6   C35  C40
CONECT      C35    3 C34  C36  H15
CONECT      C36    3 C35  C37  H16
CONECT      C40    3 C34  C39  H17
CONECT      C39    3 C40  C37  H18
CONECT      C37    3 C36  C39  F38
CONECT      F38    1 C37
CONECT      C12    4 N11  C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  O15  C23  H23
CONECT      O15    2 C14  B16
CONECT      B16    3 O15  O17  C18
CONECT      O17    2 B16  H24
CONECT      C18    3 B16  C19  C23
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 C19  C21  H26
CONECT      C21    3 C20  C22  H27
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C14  C18  C22
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C9
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C29
CONECT      H11    1 N2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 C40
CONECT      H18    1 C39
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 O17
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C22
END   
HET    690             68
HETNAM     690 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-
HETNAM   2 690 1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl
HETNAM   3 690 )amino]-N-methyl-1-benzofuran-3-carboxamide
FORMUL      690    C29 H28 B1 F1 N2 O6 S1

RESIDUE   691     24
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H1   H2   H3
CONECT      N      3 C1   C2   H4
CONECT      C2     3 N    C10  C3
CONECT      C10    3 C2   C9   H5
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   N1   C5
CONECT      N1     2 C4   C3
CONECT      C3     3 C2   N1   H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C5
END   
HET    691             24
HETNAM     691 N-(quinolin-3-yl)acetamide
FORMUL      691    C11 H10 N2 O1

RESIDUE   692     27
CONECT      C14    4 N13  H14 H14A H121
CONECT      N13    3 C14  C12  H13
CONECT      C12    4 N13  C2   H12 H12A
CONECT      C2     3 C12  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   C11  S8
CONECT      C11    3 C7   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  S8   H9
CONECT      S8     2 C7   C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C14
CONECT      H13    1 N13
END   
HET    692             27
HETNAM     692 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
FORMUL      692    C12 H13 N1 S1

RESIDUE   693     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  F2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      F2B    1 C2B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    693             51
HETSYN     693 CRA_17693
HETNAM     693 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-
HETNAM   2 693 FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      693    C24 H17 F1 N4 O5 2-

RESIDUE   694     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   O2
CONECT      O1     2 C11  HO1
CONECT      O2     1 C11
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    3 C12  O4   O5
CONECT      O4     2 C13  HO4
CONECT      O5     1 C13
CONECT      BR1    1 C8
CONECT      O6     2 C3   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    694             30
HETNAM     694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE
HETNAM   2 694 -2-CARBOXYLIC ACID
FORMUL      694    C13 H9 Br1 O6 S1

RESIDUE   695     39
CONECT      C1     3 C2   C6   C16
CONECT      N1     3 S1   C13  HN1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C8
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C17  C19  HN2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C19
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 N1   H13 H13A H13B
CONECT      C16    4 C1   C17  H16 H16A
CONECT      C17    4 N2   C16  H17 H17A
CONECT      C19    3 N2   O3   C20
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    695             39
HETNAM     695 N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamid
HETNAM   2 695 e
FORMUL      695    C15 H18 N2 O3 S1

RESIDUE   696     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    696             42
HETSYN     696 CRA_8696
HETNAM     696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL
HETNAM   2 696 -2-OLATE
FORMUL      696    C21 H17 N3 O1

RESIDUE   697     28
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C1   H11
CONECT      C12    3 C4   C13  O16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  O16  C20
CONECT      O16    2 C12  C15
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  C7
CONECT      O23    2 C18  H23
CONECT      C7     2 C20  N27
CONECT      N27    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 O11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H23    1 O23
END   
HET    697             28
HETNAM     697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRI
HETNAM   2 697 LE
FORMUL      697    C15 H9 N1 O3

RESIDUE   698     62
CONECT      O24    1 C22
CONECT      C22    3 O24  O1   C15
CONECT      O1     2 C22  H1
CONECT      C15    4 C22  C14  C16  H15
CONECT      C14    4 C15  C20  N12  H14
CONECT      C20    3 C14  N1   S1
CONECT      N1     2 C20  C28
CONECT      C28    3 N1   C27  H28
CONECT      C27    3 C28  S1   H27
CONECT      S1     2 C20  C27
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C33  C34  N12
CONECT      C33    4 C17  C37 H331 H332
CONECT      C37    4 C33  C40  C44  H37
CONECT      C40    4 C37 H401 H402 H403
CONECT      C44    4 C37 H441 H442 H443
CONECT      C34    3 C17  O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  H36
CONECT      N12    3 C14  C17  C11
CONECT      C11    3 N12  O13  C5
CONECT      O13    1 C11
CONECT      C5     3 C11  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   HA
CONECT      C2     3 C3   C1   C51
CONECT      C51    4 C2   C9   C8   C7
CONECT      C9     4 C51 H9C1 H9C2 H9C3
CONECT      C8     4 C51 H8C1 H8C2 H8C3
CONECT      C7     4 C51 H7C1 H7C2 H7C3
CONECT      H1     1 O1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H36    1 O36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HA     1 C1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    698             62
HETNAM     698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-TH
HETNAM   2 698 IAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
FORMUL      698    C24 H30 N2 O5 S1

RESIDUE   699     54
CONECT      F54    1 C51
CONECT      C51    4 F54  F52  F53  C2
CONECT      F52    1 C51
CONECT      F53    1 C51
CONECT      C2     3 C51  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C11
CONECT      C11    3 C5   O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C17  C14
CONECT      C17    4 N12  C34  C33  C16
CONECT      C34    3 C17  O36  O35
CONECT      O36    2 C34  H36
CONECT      O35    1 C34
CONECT      C33    4 C17  C37 H331 H332
CONECT      C37    4 C33  C44  C40  H37
CONECT      C44    4 C37 H441 H442 H443
CONECT      C40    4 C37 H401 H402 H403
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C22  C14  H15
CONECT      C22    3 C15  O25  O24
CONECT      O25    2 C22  H25
CONECT      O24    1 C22
CONECT      C14    4 N12  C15  C20  H14
CONECT      C20    3 C14  S29  C26
CONECT      S29    2 C20  C28
CONECT      C26    3 C20  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 S29  C27  H28
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H15    1 C15
CONECT      H25    1 O25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    699             54
HETNAM     699 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETH
HETNAM   2 699 YL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
FORMUL      699    C22 H22 F3 N1 O5 S1

RESIDUE   69A     42
CONECT      CAI    3 CAJ  CAH  H1
CONECT      CAJ    3 CAI  CAK  H2
CONECT      CAK    3 CAJ  CAE  H3
CONECT      CAE    3 CAK  NAF  CAD
CONECT      NAF    3 CAE  CAG  H4
CONECT      CAG    3 NAF  OAM  CAA
CONECT      OAM    1 CAG
CONECT      CAA    4 CAG  CAB  H5   H6
CONECT      CAB    4 CAA  CAL  NAC  H7
CONECT      CAL    4 CAB  H8   H9   H10
CONECT      NAC    3 CAB  CAD  H11
CONECT      CAD    3 CAE  NAC  CAH
CONECT      CAH    3 CAI  CAD  CAN
CONECT      CAN    3 CAH  OAP  NAO
CONECT      OAP    1 CAN
CONECT      NAO    3 CAN  CAQ  H12
CONECT      CAQ    4 NAO  CAR  H13  H14
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  H15
CONECT      CAT    3 CAS  CAU  H16
CONECT      CAU    3 CAT  CAV  H17
CONECT      CAV    3 CAU  CAW  H18
CONECT      CAW    3 CAR  CAV  H19
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 NAF
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 NAC
CONECT      H12    1 NAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAS
CONECT      H16    1 CAT
CONECT      H17    1 CAU
CONECT      H18    1 CAV
CONECT      H19    1 CAW
END   
HET    69A             42
HETNAM     69A (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-
HETNAM   2 69A benzodiazepine-6-carboxamide
FORMUL      69A    C18 H19 N3 O2

RESIDUE   69B     48
CONECT      CAY    4 CAZ  CAW  H1   H2
CONECT      CAZ    4 CAY  CAW  H3   H4
CONECT      CAW    4 CAY  CAZ  CAV  H5
CONECT      CAV    3 CAW  CAR  NAU
CONECT      CAR    3 CAV  CAS  CAQ
CONECT      CAS    3 CAR  CAN  H6
CONECT      NAU    2 CAV  NAT
CONECT      NAT    3 NAU  CAX  CAQ
CONECT      CAX    4 NAT  H7   H8   H9
CONECT      CAQ    3 CAR  NAT  CAP
CONECT      CAP    3 CAQ  CAO  H10
CONECT      CAO    3 CAP  CAN  H11
CONECT      CAN    3 CAS  CAO  CAJ
CONECT      CAJ    3 CAN  CAF  CAK
CONECT      CAF    3 CAJ  NAE  CAG
CONECT      NAE    3 CAF  CAD  H12
CONECT      CAD    4 NAE  CAI  CAC  H13
CONECT      CAI    4 CAD  H14  H15  H16
CONECT      CAC    4 CAD  CAB  H17  H18
CONECT      CAB    3 CAC  OAH  NAA
CONECT      OAH    1 CAB
CONECT      NAA    3 CAB  CAG  H19
CONECT      CAG    3 CAF  NAA  CAM
CONECT      CAM    3 CAG  CAL  H20
CONECT      CAL    3 CAM  CAK  H21
CONECT      CAK    3 CAJ  CAL  H22
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAZ
CONECT      H4     1 CAZ
CONECT      H5     1 CAW
CONECT      H6     1 CAS
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAP
CONECT      H11    1 CAO
CONECT      H12    1 NAE
CONECT      H13    1 CAD
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 NAA
CONECT      H20    1 CAM
CONECT      H21    1 CAL
CONECT      H22    1 CAK
END   
HET    69B             48
HETNAM     69B (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methy
HETNAM   2 69B l-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
FORMUL      69B    C21 H22 N4 O1

RESIDUE   69C     38
CONECT      S1     2 C5   C10
CONECT      C2     3 C3   C6   C1
CONECT      C3     3 C2   C5   C4
CONECT      C5     3 S1   C3   S
CONECT      C7     3 C6   N2   C8
CONECT      C9     3 N1   C8   H1
CONECT      C10    4 S1   H2   H3   H4
CONECT      C11    3 C12  C    C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C16  C14  H7
CONECT      O      1 C4
CONECT      C4     3 C3   O    N
CONECT      N      3 C4   C    H8
CONECT      S      2 C5   C6
CONECT      C6     3 C2   C7   S
CONECT      N2     2 C7   N1
CONECT      N1     3 C9   N2   H9
CONECT      C8     3 C7   C9   H10
CONECT      C1     4 C2   C    H11  H12
CONECT      C      4 C11  N    C1   H13
CONECT      C16    3 C11  C15  H14
CONECT      C14    3 C13  C15  H15
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 N
CONECT      H10    1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H9     1 N1
END   
HET    69C             38
HETNAM     69C (6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,
HETNAM   2 69C 7-dihydrothieno[3,4-c]pyridin-4(5H)-one
FORMUL      69C    C17 H15 N3 O1 S2

RESIDUE   69D     45
CONECT      C05    4 C07  C10  O02  C06
CONECT      C07    3 C05  C08  C13
CONECT      C08    3 C07  C11  C14
CONECT      C10    3 C05  C15  C16
CONECT      C11    4 C08  O02  H1   H2
CONECT      C13    3 C07  C17  H4
CONECT      C14    3 C08  C18  H5
CONECT      C15    3 C10  C19  H6
CONECT      C16    3 C10  C20  H7
CONECT      C17    3 C13  C18  H8
CONECT      C18    3 C14  C17  C24
CONECT      C19    3 C15  C21  H9
CONECT      C20    3 C16  C21  H10
CONECT      C21    3 C19  C20  BR
CONECT      C24    2 C18  N04
CONECT      BR     1 C21
CONECT      O02    2 C05  C11
CONECT      N03    3 C12  C22  C23
CONECT      N04    1 C24
CONECT      C06    4 C05  C09  H13  H14
CONECT      C09    4 C06  C12  H15  H16
CONECT      C12    4 N03  C09  H17  H18
CONECT      C22    4 N03  H19  H20  H21
CONECT      C23    4 N03  H22  H23  H24
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    69D             45
HETNAM     69D (1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-
HETNAM   2 69D dihydro-2-benzofuran-5-carbonitrile
FORMUL      69D    C20 H21 Br1 N2 O1

RESIDUE   69E     51
CONECT      C4     4 C5   C2   H1   H2
CONECT      C5     3 C4   O6   N7
CONECT      C11    3 C10  C12  H3
CONECT      C8     3 C9   C13  N7
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C8   C12  N14
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C4   C1   N14  H9
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H10
CONECT      N14    3 C13  C2   H11
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  N23
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H14
CONECT      C21    3 C19  N22  C25
CONECT      N22    2 C21  N23
CONECT      N23    3 C18  N22  C24
CONECT      C24    4 N23  H15  H16  H17
CONECT      C25    3 C21  C26  C29
CONECT      C26    3 C25  N27  H18
CONECT      N27    2 C26  N28
CONECT      N28    3 N27  C29  C30
CONECT      C29    3 C25  N28  H19
CONECT      C30    4 N28  H20  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C11
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 N7
CONECT      H11    1 N14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C26
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C30
END   
HET    69E             51
HETNAM     69E (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-
HETNAM   2 69E 1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepi
HETNAM   3 69E n-2-one
FORMUL      69E    C22 H22 N6 O1

RESIDUE   69F     49
CONECT      C4     4 C5   C2   H1   H2
CONECT      C5     3 C4   O6   N7
CONECT      C11    3 C10  C12  H3
CONECT      C8     3 C9   C13  N7
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C8   C12  N14
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C4   C1   N14  H9
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H10
CONECT      N14    3 C13  C2   H11
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  O21
CONECT      C20    3 C15  C19  H15
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C23  H16  H17
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C23  C27  H22
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C11
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 N7
CONECT      H11    1 N14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
END   
HET    69F             49
HETNAM     69F (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydr
HETNAM   2 69F o-2H-1,5-benzodiazepin-2-one
FORMUL      69F    C23 H22 N2 O2

RESIDUE   69G     46
CONECT      C4     4 C3   N5   H1   H2
CONECT      C14    3 C13  N5   O15
CONECT      C6     3 C7   N5   H3
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  H5
CONECT      C13    3 C14  C8   N11
CONECT      C3     3 C4   C2   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     3 C3   C1   H10
CONECT      N5     3 C4   C14  C6
CONECT      N11    3 C10  C13  H12
CONECT      O15    1 C14
CONECT      C16    3 C7   C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H15
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C26
CONECT      C25    4 N24  H16  H17  H18
CONECT      C26    4 N24  H19  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H12    1 N11
CONECT      H11    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    69G             46
HETNAM     69G 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[
HETNAM   2 69G 2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
FORMUL      69G    C20 H21 N3 O2

RESIDUE   69H     45
CONECT      CAV    4 CAU  H1   H2   H3
CONECT      CAU    4 CAV  CAT  H4   H5
CONECT      CAT    4 CAU  CAS  H6   H7
CONECT      CAS    4 CAT  CAR  H8   H9
CONECT      CAR    4 CAS  CAP  H10  H11
CONECT      CAP    4 CAR  CAL  H12  H13
CONECT      CAL    3 CAP  CAM  CAH
CONECT      CAM    3 CAL  FAQ  CAI
CONECT      FAQ    1 CAM
CONECT      CAI    3 CAM  CAC  H14
CONECT      CAH    3 CAL  CAB  H15
CONECT      CAB    3 CAH  OAA  CAC
CONECT      OAA    2 CAB  H16
CONECT      CAC    3 CAI  CAB  OAD
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 OAD  CAJ  CAF
CONECT      CAJ    3 CAE  CAN  H17
CONECT      CAN    3 CAJ  CAO  H18
CONECT      CAO    3 CAN  CAK  H19
CONECT      CAK    3 CAO  CAF  H20
CONECT      CAF    3 CAE  CAK  CAG
CONECT      CAG    4 CAF  H21  H22  H23
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAU
CONECT      H5     1 CAU
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAI
CONECT      H15    1 CAH
CONECT      H16    1 OAA
CONECT      H17    1 CAJ
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAK
CONECT      H21    1 CAG
CONECT      H22    1 CAG
CONECT      H23    1 CAG
END   
HET    69H             45
HETNAM     69H 4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol
FORMUL      69H    C19 H23 F1 O2

RESIDUE   69J     32
CONECT      OAH    1 NAG
CONECT      NAG    3 OAH  OAM  CAF
CONECT      OAM    1 NAG
CONECT      CAF    3 NAG  CAL  CAE
CONECT      CAL    3 CAF  CAQ  H1
CONECT      CAQ    3 CAL  CAP  H2
CONECT      CAP    3 CAQ  CAK  H3
CONECT      CAK    3 CAP  CAE  H4
CONECT      CAE    3 CAF  CAK  OAD
CONECT      OAD    2 CAE  CAC
CONECT      CAC    3 OAD  CAJ  CAB
CONECT      CAJ    3 CAC  CAO  H5
CONECT      CAO    3 CAJ  FAS  CAN
CONECT      FAS    1 CAO
CONECT      CAN    3 CAO  CAR  CAI
CONECT      CAR    4 CAN  CAT  H6   H7
CONECT      CAT    4 CAR  H8   H9   H10
CONECT      CAI    3 CAN  CAB  H11
CONECT      CAB    3 CAC  CAI  OAA
CONECT      OAA    2 CAB  H12
CONECT      H1     1 CAL
CONECT      H2     1 CAQ
CONECT      H3     1 CAP
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAI
CONECT      H12    1 OAA
END   
HET    69J             32
HETNAM     69J 5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol
FORMUL      69J    C14 H12 F1 N1 O4

RESIDUE   69K     32
CONECT      CAG    4 CAF  H1   H2   H3
CONECT      CAF    3 CAG  NAK  CAE
CONECT      NAK    2 CAF  CAO
CONECT      CAO    3 NAK  CAN  H4
CONECT      CAN    3 CAO  CAJ  H5
CONECT      CAJ    3 CAN  CAE  H6
CONECT      CAE    3 CAF  CAJ  OAD
CONECT      OAD    2 CAE  CAC
CONECT      CAC    3 OAD  CAI  CAB
CONECT      CAI    3 CAC  CAM  H7
CONECT      CAM    3 CAI  FAQ  CAL
CONECT      FAQ    1 CAM
CONECT      CAL    3 CAM  CAP  CAH
CONECT      CAP    4 CAL  CAR  H8   H9
CONECT      CAR    4 CAP  H10  H11  H12
CONECT      CAH    3 CAL  CAB  H13
CONECT      CAB    3 CAC  CAH  OAA
CONECT      OAA    2 CAB  H14
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAH
CONECT      H14    1 OAA
END   
HET    69K             32
HETNAM     69K 5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol
FORMUL      69K    C14 H14 F1 N1 O2

RESIDUE   69M     44
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C3   C7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C8     3 C9   C12  C7
CONECT      C9     3 C8   N10  N24
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C1     3 C2   C6   O1
CONECT      C3     3 C2   C4   H7
CONECT      O1     2 C1   H8
CONECT      C7     3 C4   C8   N11
CONECT      N10    3 C9   N11  H9
CONECT      N11    2 C7   N10
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H10
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C18  C22  H14
CONECT      N24    3 C9   H15  H16
CONECT      N25    3 C20  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C3
CONECT      H8     1 O1
CONECT      H9     1 N10
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 N24
CONECT      H16    1 N24
CONECT      H17    1 N25
CONECT      H18    1 N25
END   
HET    69M             44
HETNAM     69M 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-
HETNAM   2 69M 3-yl]phenol
FORMUL      69M    C21 H18 N4 O1

RESIDUE   69O     16
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    3 C03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  O07  O08
CONECT      O07    1 C06
CONECT      O08    2 C06  H1
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H1     1 O08
END   
HET    69O             16
HETSYN     69O 2-Ketopentanoic acid
HETNAM     69O 2-oxopentanoic acid
FORMUL      69O    C5 H8 O3

RESIDUE   69P     27
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CBX  CBY
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      CBV    4 CBX  NDM  HBV HBVA
CONECT      CBW    4 CBY  NDM  HBW HBWA
CONECT      CBX    4 N6   CBV  HBX HBXA
CONECT      CBY    4 N6   CBW  HBY HBYA
CONECT      NDM    3 CBV  CBW HNDM
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT     HNDM    1 NDM
END   
HET    69P             27
HETNAM     69P 6-piperazin-1-yl-9H-purine
FORMUL      69P    C9 H12 N6

RESIDUE   69Q     50
CONECT      C13    3 C15  C26  N10
CONECT      C15    3 C13  C14  H1
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C21  N19  H3
CONECT      C21    3 C20  C16  H4
CONECT      C22    4 C24  C12  C23  O25
CONECT      C24    4 C22  H5   H6   H7
CONECT      C26    4 C13  F27  F28  F29
CONECT      C01    3 N02  N03  C07
CONECT      N02    2 C01  C05
CONECT      N03    2 C01  C04
CONECT      C04    3 N03  N06  N08
CONECT      C05    3 N02  N06  N09
CONECT      N06    2 C04  C05
CONECT      C07    3 C01  N10  C11
CONECT      N08    3 C04  C16  H8
CONECT      N09    3 C05  C12  H9
CONECT      N10    2 C13  C07
CONECT      C11    3 C07  C14  H10
CONECT      C12    4 C22  N09  H11  H12
CONECT      C14    3 C15  C11  H13
CONECT      C16    3 C17  C21  N08
CONECT      C18    3 C17  N19  C30
CONECT      N19    2 C20  C18
CONECT      C23    4 C22  H14  H15  H16
CONECT      O25    2 C22  H17
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      C30    4 C18  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 N08
CONECT      H9     1 N09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 O25
END   
HET    69Q             50
HETSYN     69Q Enasidenib; AG-221
HETNAM     69Q 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-
HETNAM   2 69Q (trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl
HETNAM   3 69Q )amino]propan-2-ol
FORMUL      69Q    C19 H17 F6 N7 O

RESIDUE   69R     43
CONECT      C2     3 C7   C3   N6
CONECT      C7     3 C2   C12  C8
CONECT      C9     3 C8   C10  H1
CONECT      C11    3 C12  C10  H2
CONECT      C12    3 C7   C11  H3
CONECT      C16    3 C15  C17  H4
CONECT      C19    3 C14  C18  H5
CONECT      C22    4 N21  C23  H6   H7
CONECT      C26    3 N25  N27  H8
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   N5   N21
CONECT      N5     3 C4   N6   H9
CONECT      N6     2 C2   N5
CONECT      C8     3 C7   C9   H10
CONECT      C10    3 C9   C11  O13
CONECT      O13    2 C10  H11
CONECT      C14    3 C19  C3   C15
CONECT      C15    3 C16  C14  H12
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C19  C17  H13
CONECT      O20    2 C17  H14
CONECT      N21    3 C22  C4   H15
CONECT      C23    3 C22  C24  N27
CONECT      C24    3 C23  N25  H16
CONECT      N25    3 C26  C24  H17
CONECT      N27    2 C26  C23
CONECT      H1     1 C9
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 N5
CONECT      H10    1 C8
CONECT      H11    1 O13
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 O20
CONECT      H15    1 N21
CONECT      H16    1 C24
CONECT      H17    1 N25
END   
HET    69R             43
HETNAM     69R 4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3
HETNAM   2 69R ,4-diyl)diphenol
FORMUL      69R    C19 H17 N5 O2

RESIDUE   69S     45
CONECT      C2     3 C3   C7   C9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C20    3 C15  C19  H5
CONECT      C21    3 C19  C22  C26
CONECT      C24    3 C25  C23  H6
CONECT      C25    3 C24  C26  H7
CONECT      C9     3 C2   C10  N13
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  N12  N14
CONECT      C15    3 C20  C10  C16
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C19    3 C20  C21  C18
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C24  C22  N1
CONECT      N1     3 C23  H11  H12
CONECT      O27    2 C18  H13
CONECT      O8     2 C5   H14
CONECT      N12    3 C11  N13  H15
CONECT      N13    2 C9   N12
CONECT      N14    3 C11  H16  H17
CONECT      C18    3 C17  C19  O27
CONECT      C26    3 C21  C25  H18
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C22
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 O27
CONECT      H14    1 O8
CONECT      H15    1 N12
CONECT      H16    1 N14
CONECT      H17    1 N14
CONECT      H18    1 C26
END   
HET    69S             45
HETNAM     69S 3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl
HETNAM   2 69S ][1,1'-biphenyl]-2-ol
FORMUL      69S    C21 H18 N4 O2

RESIDUE   69T     33
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C11    3 C12  C13  N10
CONECT      C12    3 C11  C8   H5
CONECT      C13    3 C11  C18  C14
CONECT      C15    3 C14  C16  H6
CONECT      C18    3 C13  C17  H7
CONECT      O19    2 C16  H8
CONECT      N1     3 C1   C8   H9
CONECT      O7     2 C4   H10
CONECT      C8     3 C12  N1   N9
CONECT      N9     3 C8   N10  H11
CONECT      N10    2 C11  N9
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  O19  C17
CONECT      C17    3 C18  C16  H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 O19
CONECT      H9     1 N1
CONECT      H10    1 O7
CONECT      H11    1 N9
CONECT      H12    1 C14
CONECT      H13    1 C17
END   
HET    69T             33
HETNAM     69T 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol
FORMUL      69T    C15 H13 N3 O2

RESIDUE   69U     47
CONECT      C1     4 C2   N9   H1   H2
CONECT      C5     3 C6   C4   O8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   H4
CONECT      C10    3 C14  N9   N11
CONECT      C16    3 C17  C15  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  O27
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C15  H8
CONECT      C21    3 C22  C26  C14
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  O28
CONECT      C26    3 C21  C25  H11
CONECT      C2     3 C1   C7   C3
CONECT      C3     3 C2   C4   H12
CONECT      C14    3 C10  C21  C13
CONECT      C4     3 C5   C3   H13
CONECT      O8     2 C5   H14
CONECT      N9     3 C1   C10  H15
CONECT      N11    3 C10  N12  H16
CONECT      N12    2 N11  C13
CONECT      C13    3 C14  N12  C15
CONECT      C15    3 C16  C20  C13
CONECT      C25    3 C24  C26  H17
CONECT      O27    2 C18  H18
CONECT      O28    2 C24  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C26
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 O8
CONECT      H15    1 N9
CONECT      H16    1 N11
CONECT      H17    1 C25
CONECT      H18    1 O27
CONECT      H19    1 O28
END   
HET    69U             47
HETNAM     69U 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,
HETNAM   2 69U 4-diyl)diphenol
FORMUL      69U    C22 H19 N3 O3

RESIDUE   69V     62
CONECT      N12    3 C13  C11  H1
CONECT      C13    3 N12  C14  O21
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C15  C19  H3
CONECT      C26    3 N25  N27  S37
CONECT      C28    3 N27  C29  O36
CONECT      C01    4 C02  C06  H4   H5
CONECT      C02    4 C01  N03  H6   H7
CONECT      N03    3 C02  C04  C23
CONECT      C04    4 N03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C01  C05  O07  H12
CONECT      O07    2 C06  C08
CONECT      C08    3 O07  N09  S22
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  C11
CONECT      C11    3 N12  N10  S22
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      O21    1 C13
CONECT      S22    2 C08  C11
CONECT      C23    3 N03  N24  S37
CONECT      N24    2 C23  N25
CONECT      N25    2 C26  N24
CONECT      N27    3 C26  C28  H18
CONECT      C29    4 C28  C30  H19  H20
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H21
CONECT      C32    3 C31  C33  H22
CONECT      C33    3 C32  C34  H23
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C30  C34  H25
CONECT      O36    1 C28
CONECT      S37    2 C26  C23
CONECT      H1     1 N12
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 N27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C35
END   
HET    69V             62
HETNAM     69V 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadi
HETNAM   2 69V azol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}ace
HETNAM   3 69V tamide
FORMUL      69V    C25 H25 N7 O3 S2

RESIDUE   69W     33
CONECT      N      3 C1   H1   H2
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C7   C11  H10
CONECT      C13    3 C9   C14  C17
CONECT      C14    3 C13  N15  N18
CONECT      N15    3 C14  N16  H11
CONECT      N16    2 N15  C17
CONECT      C17    3 C13  N16  H12
CONECT      N18    3 C14  H13  H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 N15
CONECT      H12    1 C17
CONECT      H13    1 N18
CONECT      H14    1 N18
END   
HET    69W             33
HETNAM     69W 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine
FORMUL      69W    C15 H14 N4

RESIDUE   69X     58
CONECT      C02    4 C03  C11  N01  H1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C07  C10  H6
CONECT      C10    3 C04  C09  H7
CONECT      C11    3 C02  O12  O13
CONECT      C18    4 C19  O17  H8   H9
CONECT      C19    4 C18  C24  O20  H10
CONECT      C21    4 C22  N26  O20  H11
CONECT      C22    4 C21  C24  O23  H12
CONECT      C24    4 C19  C22  O25  H13
CONECT      C27    3 N26  N28  H14
CONECT      C29    3 C30  C35  N28
CONECT      C30    3 C29  N31  N32
CONECT      C33    3 N32  N34  H15
CONECT      C35    3 C29  N26  N34
CONECT      N01    3 C02  H16  H17
CONECT      N26    3 C21  C27  C35
CONECT      N28    2 C27  C29
CONECT      N31    3 C30  H19  H20
CONECT      N32    2 C30  C33
CONECT      N34    2 C33  C35
CONECT      O08    2 C07  H21
CONECT      O12    1 C11
CONECT      O13    2 C11  P14
CONECT      O15    2 P14  H22
CONECT      O16    1 P14
CONECT      O17    2 C18  P14
CONECT      O20    2 C19  C21
CONECT      O23    2 C22  H23
CONECT      O25    2 C24  H24
CONECT      P14    4 O13  O15  O16  O17
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C33
CONECT      H16    1 N01
CONECT      H17    1 N01
CONECT      H19    1 N31
CONECT      H20    1 N31
CONECT      H21    1 O08
xxCONECT      H22    1 O15
CONECT      H23    1 O23
CONECT      H24    1 O25
END   
HET    69X             58
HETNAM     69X 5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]o
HETNAM   2 69X xy}(hydroxy)phosphoryl]adenosine
FORMUL      69X    C19 H23 N6 O9 P1

RESIDUE   69Y     43
CONECT      C1     3 C2   C8   N
CONECT      C2     3 C1   C6   C3
CONECT      C5     3 C7   C4   H1
CONECT      C6     3 C2   C7   H2
CONECT      C11    3 C12  O1   N1
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C13  F2   F1   F
CONECT      C15    4 C16  N1   H7   H8
CONECT      C16    4 C15  C    H9   H10
CONECT      O1     1 C11
CONECT      F2     1 C14
CONECT      F1     1 C14
CONECT      F      1 C14
CONECT      N1     3 C11  C15  C10
CONECT      C10    4 N1   C9   H11  H12
CONECT      C9     4 C10  C    H13  H14
CONECT      C      4 C16  C9   C8   O
CONECT      C8     4 C1   C    H15  H16
CONECT      N      2 C1   O
CONECT      O      2 C    N
CONECT      C7     3 C5   C6   H17
CONECT      C4     3 C5   C3   H18
CONECT      C3     3 C2   C4   H19
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C7
CONECT      H18    1 C4
CONECT      H19    1 C3
END   
HET    69Y             43
HETNAM     69Y 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]de
HETNAM   2 69Y c-2-en-8-yl)butan-1-one
FORMUL      69Y    C17 H19 F3 N2 O2

RESIDUE   69Z     38
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C5   N13  C10  H5
CONECT      C11    4 C12  C10  H6   H7
CONECT      C12    4 C11  N13  H8   H9
CONECT      N13    3 C8   C12  C14
CONECT      C16    3 C14  N17  S24
CONECT      C19    3 N18  C20  S24
CONECT      C23    4 C22  H10  H11  H12
CONECT      CL1    1 C2
CONECT      C10    4 C8   C11  H13  H14
CONECT      C14    3 N13  C16  O15
CONECT      O15    1 C14
CONECT      N17    2 C16  N18
CONECT      N18    3 C19  N17  C22
CONECT      C20    3 C19  N21  H15
CONECT      N21    2 C20  C22
CONECT      C22    3 C23  N18  N21
CONECT      S24    2 C16  C19
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C20
END   
HET    69Z             38
HETNAM     69Z [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidaz
HETNAM   2 69Z o[5,1-b][1,3,4]thiadiazol-2-yl)methanone
FORMUL      69Z    C16 H15 Cl1 N4 O1 S1

RESIDUE   6A0     30
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    C6   H4
CONECT      C      3 CA   O    O3
CONECT      O      1 C
CONECT      C6     4 CA   C5   H6   H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      C4     4 C5   C3   H10  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 C3   C1   H14  H15
CONECT      C1     3 C2   O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   O1   H16
CONECT      O1     2 N1   H17
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 N1
CONECT      H17    1 O1
CONECT      O3     2 C    H3
CONECT      H3     1 O3
END   
HET    6A0             30
HETNAM     6A0 (2S)-2-amino-8-(hydroxyamino)-8-oxooctanoic acid
FORMUL      6A0    C8 H16 N2 O4

RESIDUE   6A1     51
CONECT      CAA    4 OAP  H1   H2   H3
CONECT      OAP    2 CAA  CAQ
CONECT      CAQ    3 OAP  CAK  CAF
CONECT      CAK    3 CAQ  CAU  H4
CONECT      CAF    3 CAQ  CAI  H5
CONECT      CAI    3 CAF  CAV  H6
CONECT      CAV    3 CAI  CAU  NAY
CONECT      CAU    3 CAK  CAV  CAS
CONECT      CAS    3 CAU  OAD  CAW
CONECT      OAD    2 CAS  H7
CONECT      CAW    3 CAS  CAX  CAR
CONECT      CAX    3 CAW  NAY  CAT
CONECT      NAY    3 CAV  CAX  CAJ
CONECT      CAJ    3 NAY  NAN  H8
CONECT      NAN    2 CAJ  CAT
CONECT      CAT    3 CAX  NAN  CAH
CONECT      CAH    4 CAT  CAG  H9   H10
CONECT      CAG    4 CAH  CAR  H11  H12
CONECT      CAR    4 CAW  CAG  NAO  H13
CONECT      NAO    3 CAR  CAL  H14
CONECT      CAL    4 NAO  CAM  H16  H17
CONECT      CAM    4 CAL  NAZ  H18  H19
CONECT      NAZ    4 CAM  CAB  CAC  OAE
CONECT      CAB    4 NAZ  H20  H21  H22
CONECT      CAC    4 NAZ  H23  H24  H25
CONECT      OAE    2 NAZ  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAF
CONECT      H6     1 CAI
CONECT      H7     1 OAD
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAR
CONECT      H14    1 NAO
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAC
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 OAE
END   
HET    6A1             51
HETNAM     6A1 hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imi
HETNAM   2 6A1 dazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
FORMUL      6A1    C19 H25 N4 O3 1+

RESIDUE   6A4     56
CONECT      S4     1 P1
CONECT      P1     4 S4   O1   S5   O2
CONECT      O1     2 P1   C1
CONECT      S5     1 P1
CONECT      O2     2 P1   C2
CONECT      C2     4 O2   C1   H3   H4
CONECT      C1     4 O1   C2   C3   H5
CONECT      C3     4 C1   O3   H6   H7
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   O18  C5
CONECT      O18    1 C4
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C17    4 C16  H32  H33  H34
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C17
END   
HET    6A4             56
HETNAM     6A4 (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2
HETNAM   2 6A4 lambda~5~-dioxaphospholane-2-thiolate
FORMUL      6A4    C17 H32 O4 P1 S2 1-

RESIDUE   6A5     47
CONECT      C1     3 C2   N5   C14
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N4   C13
CONECT      N4     2 C3   C6
CONECT      N5     3 C1   C6   C9
CONECT      C6     3 N4   N5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 N5   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C24  C28
CONECT      C13    4 C3   H13 H13A H13B
CONECT      C14    3 C1   C17  C21
CONECT      C15    4 C2   N16  H15 H15A
CONECT      N16    3 C15 HN16 HN1A
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20 CL23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20 CL22
CONECT     CL22    1 C21
CONECT     CL23    1 C19
CONECT      C24    4 N12  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H27 H27A
CONECT      C28    4 N12  C27  H28 H28A
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H9     1 C9
CONECT      H24    1 C24
CONECT     HN16    1 N16
CONECT     H24A    1 C24
CONECT     HN1A    1 N16
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    6A5             47
HETSYN     6A5 1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcar
HETSYN   2 6A5 bonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine; 6-(amin
HETSYN   3 6A5 omethyl)-5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4
HETSYN   4 6A5 -ylcarbonyl)imidazo[1,2-a]pyrimidin-4-ium-1-ide
HETNAM     6A5 Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl
HETNAM   2 6A5 imidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone
FORMUL      6A5    C19 H19 Cl2 N5 O2

RESIDUE   6A6     44
CONECT      C2     3 C3   C7   F1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C5   C10  N14  H5
CONECT      C11    4 C12  C10  H6   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C25
CONECT      C21    3 C20  C22  H11
CONECT      F1     1 C2
CONECT      C10    4 C8   C11  H12  H13
CONECT      C13    4 C12  N14  H14  H15
CONECT      N14    3 C8   C15  C13
CONECT      O16    1 C15
CONECT      C20    3 C19  C21  N23
CONECT      C22    3 C17  C21  H16
CONECT      N23    3 C20  N24  H17
CONECT      N24    2 N23  C25
CONECT      C25    3 C19  N24  N26
CONECT      N26    3 C25  H18  H19
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C18
CONECT      H11    1 C21
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C22
CONECT      H17    1 N23
CONECT      H18    1 N26
CONECT      H19    1 N26
END   
HET    6A6             44
HETNAM     6A6 (3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperi
HETNAM   2 6A6 din-1-yl]methanone
FORMUL      6A6    C19 H19 F1 N4 O1

RESIDUE   6A7     41
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C5   N13  C10  H5
CONECT      C11    4 C12  C10  H6   H7
CONECT      C12    4 C11  N13  H8   H9
CONECT      N13    3 C8   C12  C14
CONECT      C16    3 C17  C21  C14
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  N22  N20
CONECT      C21    3 C16  N20  H11
CONECT      N22    3 C19  N23  H12
CONECT      C24    3 C18  N23  C25
CONECT      CL1    1 C2
CONECT      C10    4 C8   C11  H13  H14
CONECT      C14    3 N13  C16  O15
CONECT      O15    1 C14
CONECT      N20    2 C19  C21
CONECT      N23    2 N22  C24
CONECT      C25    4 C24  H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C17
CONECT      H11    1 C21
CONECT      H12    1 N22
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
END   
HET    6A7             41
HETNAM     6A7 [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-py
HETNAM   2 6A7 razolo[3,4-b]pyridin-5-yl)methanone
FORMUL      6A7    C18 H17 Cl1 N4 O1

RESIDUE   6A8     72
CONECT      O24    1 C22
CONECT      C22    3 O24  C25  N21
CONECT      C25    3 C22  C30  C26
CONECT      C30    3 C25  C29  H1
CONECT      C29    3 C30  C28  H2
CONECT      C28    3 C29  C27  H3
CONECT      C27    3 C28  C26  H4
CONECT      C26    3 C25  C27  H5
CONECT      N21    3 C22  C18  H6
CONECT      C18    4 N21  C20  C17  H7
CONECT      C20    4 C18  C31  H8   H9
CONECT      C31    3 C20  C36  C32
CONECT      C36    3 C31  C35  H10
CONECT      C35    3 C36  C34  H11
CONECT      C34    3 C35  C37  C33
CONECT      C37    4 C34  N38  H12  H13
CONECT      N38    3 C37  H14  H15
CONECT      C33    3 C34  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C17    3 C18  O19  N2
CONECT      O19    1 C17
CONECT      N2     3 C17  C1   H19
CONECT      C1     4 N2   B4   C3   H20
CONECT      B4     3 C1   O1   O3
CONECT      O1     2 B4   C4
CONECT      C4     4 O1   C2   C6   H21
CONECT      C2     4 C4   O3   H22  H23
CONECT      O3     2 B4   C2
CONECT      C3     4 C1   C11  H24  H25
CONECT      C11    4 C3   C12  H26  H27
CONECT      C12    4 C11  N13  H28  H29
CONECT      N13    3 C12  C14  H30
CONECT      C14    3 N13  N15  N16
CONECT      N15    3 C14  H31  H32
CONECT      N16    2 C14  H33
CONECT      C6     4 C4   O2   H34  H35
CONECT      O2     2 C6   H36
CONECT      H1     1 C30
CONECT      H2     1 C29
CONECT      H3     1 C28
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 N21
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C36
CONECT      H11    1 C35
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 N38
CONECT      H15    1 N38
CONECT      H17    1 C33
CONECT      H18    1 C32
CONECT      H19    1 N2
CONECT      H20    1 C1
CONECT      H21    1 C4
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 N13
CONECT      H31    1 N15
CONECT      H32    1 N15
CONECT      H33    1 N16
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 O2
END   
HET    6A8             72
HETNAM     6A8 ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropan
HETNAM   2 6A8 eamido)-4-guanidinobutyl)boronic acid, cyclic double es
HETNAM   3 6A8 ter with glycerol
FORMUL      6A8    C25 H35 B1 N6 O5

RESIDUE   6A9     55
CONECT      C10    4 C9   C11  H1   H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C14    4 O4   H5   H6   H7
CONECT      C15    4 N    C    H8   H9
CONECT      O3     2 C4   H10
CONECT      C4     4 O3   C3   H11  H12
CONECT      C3     4 C4   C2   N    H13
CONECT      C2     4 C3   O2   C1   H14
CONECT      O2     2 C2   H15
CONECT      C1     4 C2   O1   C    H16
CONECT      O1     2 C1   H17
CONECT      N      3 C15  C3   C5
CONECT      C      4 C15  C1   O    H19
CONECT      O      2 C    H20
CONECT      C5     4 N    C6   H21  H22
CONECT      C6     4 C5   C7   H23  H24
CONECT      C7     4 C6   C8   H25  H26
CONECT      C8     4 C7   C9   H27  H28
CONECT      C9     4 C10  C8   H29  H30
CONECT      C11    4 C10  C12  H31  H32
CONECT      C13    4 C12  O4   H33  H34
CONECT      O4     2 C14  C13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 O3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 O2
CONECT      H16    1 C1
CONECT      H17    1 O1
CONECT      H19    1 C
CONECT      H20    1 O
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H33    1 C13
CONECT      H34    1 C13
END   
HET    6A9             55
HETNAM     6A9  N-9'-methoxynonyl-1-deoxynojirimycin
FORMUL      6A9    C16 H33 N1 O5

RESIDUE   6AB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    6AB             17
HETNAM     6AB 6-AMINOBENZOIC ACID
FORMUL      6AB    C7 H7 N1 O2

RESIDUE   6AC      7
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   H2   H3
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
END   
HET    6AC              7
HETSYN     6AC Acrylonitrile
HETNAM     6AC prop-2-enenitrile
FORMUL      6AC    C3 H3 N1

RESIDUE   6AD     46
CONECT      O2B    2 PB   H1
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H2
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    2 PA   H3
CONECT      O1A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 O4'  C2'  N9   H11
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H12
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   S1   N1
CONECT      S1     2 C2   C11
CONECT      C11    4 S1   H13  H14  H15
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H16  H17
xxCONECT      H1     1 O2B
xxCONECT      H2     1 O3B
xxCONECT      H3     1 O2A
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C8
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N6
CONECT      H17    1 N6
END   
HET    6AD             46
HETSYN     6AD 2-methylthio-adenosine-5'-diphosphate
HETNAM     6AD 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate
HETNAM   2 6AD )
FORMUL      6AD    C11 H17 N5 O10 P2 S1

RESIDUE   6AE     42
CONECT      C5     3 C6   C10  S1
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   N11  C9
CONECT      C10    3 C5   C9   H3
CONECT      C15    3 C14  C16  H4
CONECT      C20    4 C22  O21  C19  H5
CONECT      C22    4 C20  H6   H7   H8
CONECT      O21    2 C20  H9
CONECT      C19    4 C20  C23  N18  H10
CONECT      C23    4 C19  H11  H12  H13
CONECT      N18    3 C19  C14  H14
CONECT      C14    3 C15  N18  N13
CONECT      N13    2 C14  C12
CONECT      C16    3 C15  N17  H15
CONECT      N17    2 C16  C12
CONECT      C12    3 N13  N17  N11
CONECT      N11    3 C8   C12  H16
CONECT      C9     3 C8   C10  H17
CONECT      S1     4 C5   O2   O3   N4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   H18  H19
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 O21
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 N18
CONECT      H15    1 C16
CONECT      H16    1 N11
CONECT      H17    1 C9
CONECT      H18    1 N4
CONECT      H19    1 N4
END   
HET    6AE             42
HETNAM     6AE 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-y
HETNAM   2 6AE l)amino]benzene-1-sulfonamide
FORMUL      6AE    C14 H19 N5 O3 S1

RESIDUE   6AF     47
CONECT      C5     3 N8   N4   N6
CONECT      C7     3 N6   C2   H1
CONECT      C10    3 C11  C9   H2
CONECT      C13    3 C12  C14  H3
CONECT      C20    4 C19  C18  H4   H5
CONECT      C22    4 C26  O21  C23  H6
CONECT      C26    4 C22  H7   H8   H9
CONECT      C19    4 C20  C18  H10  H11
CONECT      C18    4 C20  C19  S15  H12
CONECT      S15    4 C18  N16  O17  C12
CONECT      N16    2 S15  H13
CONECT      O17    1 S15
CONECT      C12    3 C13  S15  C11
CONECT      C14    3 C13  C9   H16
CONECT      C11    3 C10  C12  H17
CONECT      C9     3 C10  C14  N8
CONECT      N8     3 C5   C9   H18
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      C2     3 C7   BR1  C3
CONECT      BR1    1 C2
CONECT      C3     3 N4   C2   O21
CONECT      O21    2 C22  C3
CONECT      C23    4 C22  C25  O24  H19
CONECT      C25    4 C23  H20  H21  H22
CONECT      O24    2 C23  H23
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 N16
CONECT      H16    1 C14
CONECT      H17    1 C11
CONECT      H18    1 N8
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 O24
END   
HET    6AF             47
HETNAM     6AF (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)p
HETNAM   2 6AF henyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
FORMUL      6AF    C17 H21 Br1 N4 O3 S1

RESIDUE   6AH     23
CONECT      O      2 C1   H1
CONECT      C1     4 O    C2   H16  H14
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   N    H10  H11
CONECT      N      3 C6   H12  H13
CONECT      H1     1 O
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N
CONECT      H13    1 N
CONECT      H16    1 C1
CONECT      H14    1 C1
END   
HET    6AH             23
HETNAM     6AH 6-aminohexan-1-ol
FORMUL      6AH    C6 H15 N1 O1

RESIDUE   6AI     17
CONECT      NAA    3 CAH HNAA HNAB
CONECT      CAB    3 CAC  CAH  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      CAD    3 NAF  CAI  HAD
CONECT      CAE    3 CAH  CAJ  HAE
CONECT      NAF    2 CAD  NAG
CONECT      NAG    3 NAF  CAJ HNAG
CONECT      CAH    3 NAA  CAB  CAE
CONECT      CAI    3 CAC  CAD  CAJ
CONECT      CAJ    3 CAE  NAG  CAI
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
END   
HET    6AI             17
HETNAM     6AI 1H-indazol-6-amine
FORMUL      6AI    C7 H7 N3

RESIDUE   6AJ     53
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F32
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C30
CONECT      C7     3 C8   N24  O14
CONECT      C8     3 C7   C9   N12
CONECT      C9     3 C8   N10  N13
CONECT      C11    3 N10  N12  N16
CONECT      C15    4 C1   N12  H4   H5
CONECT      C17    4 C18  N16  H6   H7
CONECT      C18    4 C17  C19  N22  H8
CONECT      C19    4 C18  C20  H9   H10
CONECT      C20    4 C19  C21  H11  H12
CONECT      C21    4 C20  N16  H13  H14
CONECT      C30    2 C6   N31
CONECT      C26    3 C25  N27  O28
CONECT      C23    3 N13  N24  N27
CONECT      C25    4 C26  N24  H15  H16
CONECT      C29    4 N27  H17  H18  H19
CONECT      N31    1 C30
CONECT      N10    2 C9   C11
CONECT      N13    2 C9   C23
CONECT      N12    3 C8   C11  C15
CONECT      N16    3 C11  C17  C21
CONECT      N24    3 C7   C23  C25
CONECT      N27    3 C26  C23  C29
CONECT      N22    3 C18  H20  H21
CONECT      O14    1 C7
CONECT      O28    1 C26
CONECT      F32    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 N22
CONECT      H21    1 N22
END   
HET    6AJ             53
HETNAM     6AJ 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5
HETNAM   2 6AJ ,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4
HETNAM   3 6AJ -fluorobenzonitrile
FORMUL      6AJ    C21 H21 F1 N8 O2

RESIDUE   6AK     89
CONECT      C14    4 N02  C15  H1   H2
CONECT      C11    3 C12  C07  N02
CONECT      C10    4 C09  O01  H3   H4
CONECT      C12    3 C11  O02  N01
CONECT      C13    4 N01  C15  H5   H6
CONECT      C01    3 C02  C06  N02
CONECT      C02    3 C01  C03  C19
CONECT      C03    3 C02  CL   C04
CONECT      CL     1 C03
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C11  C06  C08
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C10  C08  H11  H12
CONECT      O01    2 C10  C26
CONECT      O02    1 C12
CONECT      N01    3 C12  C13  C34
CONECT      N02    3 C14  C11  C01
CONECT      C15    4 C14  C13  H13  H14
CONECT      N03    3 C16  C17  N04
CONECT      C16    4 N03  H15  H16  H17
CONECT      C17    3 N03  C18  C19
CONECT      C18    4 C17  H18  H19  H20
CONECT      C19    3 C02  C17  C20
CONECT      C20    3 C19  C21  N04
CONECT      C21    4 C20  H21  H22  H23
CONECT      N04    2 N03  C20
CONECT      C22    3 CL2  C23  C28
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H24  H25  H26
CONECT      C25    3 C23  C26  H27
CONECT      C26    3 O01  C25  C27
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C22  C27  C29
CONECT      C29    4 C28  H29  H30  H31
CONECT      C30    3 C31  C36  H32
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  O03  O04
CONECT      O03    1 C32
CONECT      O04    2 C32  H33
CONECT      C33    3 C31  C34  H34
CONECT      C34    3 N01  C33  C35
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C30  C35  N05
CONECT      N05    3 C36  C37  C38
CONECT      C37    4 N05  H35  H36  H37
CONECT      C38    3 N05  C39  H38
CONECT      C39    3 C35  C38  H39
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 O04
CONECT      H34    1 C33
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    6AK             89
HETNAM     6AK 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]
HETNAM   2 6AK -1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-
HETNAM   3 6AK 1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-ind
HETNAM   4 6AK ole-6-carboxylic acid
FORMUL      6AK    C39 H39 Cl2 N5 O4

RESIDUE   6AL     75
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  C19
CONECT      C21    3 C22  C05  C08
CONECT      C22    4 C21  C23  H2   H3
CONECT      C24    4 C23  O25  H4   H5
CONECT      C26    3 O25  C27  C30
CONECT      C28    3 C27  C29  C33
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C35
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C21  C04  C06
CONECT      C06    3 C05  N07  C35
CONECT      N07    3 C06  C08  H8
CONECT      C08    3 C21  N07  C09
CONECT      C09    3 C08  N10  O20
CONECT      N10    3 C09  C11  H9
CONECT      C11    3 N10  C12  C19
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H12
CONECT      O18    1 C16
CONECT      C19    3 C15  C11  H13
CONECT      O20    1 C09
CONECT      C23    4 C22  C24  H14  H15
CONECT      O25    2 C24  C26
CONECT      C27    3 C26  C28  H16
CONECT      C29    4 C28  H17  H18  H19
CONECT      C30    3 C26  C31  H20
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31  H21  H22  H23
CONECT      C33    3 C28  C31  CL2
CONECT      CL2    1 C33
CONECT      C35    3 C02  C06  C36
CONECT      C36    3 C35  C37  C42
CONECT      C37    3 C36  C38  N39
CONECT      C38    4 C37  H24  H25  H26
CONECT      N39    3 C37  C40  N41
CONECT      C40    4 N39  H27  H28  H29
CONECT      N41    2 N39  C42
CONECT      C42    3 C36  N41  C43
CONECT      C43    4 C42  H30  H31  H32
CONECT      H1     1 C13
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 N07
CONECT      H9     1 N10
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 O17
CONECT      H13    1 C19
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C38
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C40
CONECT      H28    1 C40
CONECT      H29    1 C40
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 C43
END   
HET    6AL             75
HETNAM     6AL 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]
HETNAM   2 6AL -7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbon
HETNAM   3 6AL yl}amino)benzoic acid
FORMUL      6AL    C33 H32 Cl2 N4 O4

RESIDUE   6AM     14
CONECT      OAC    2 CAI  H3
CONECT      CAI    3 OAC  NAF  NAE
CONECT      NAF    2 CAI  CAH
CONECT      NAE    2 CAI  CAG
CONECT      CAG    3 NAE  NAA  NAD
CONECT      NAA    3 CAG  H1   H2
CONECT      NAD    2 CAG  CAH
CONECT      CAH    3 NAF  NAD  NAB
CONECT      NAB    3 CAH  H4   H5
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H4     1 NAB
CONECT      H5     1 NAB
CONECT      H3     1 OAC
END   
HET    6AM             14
HETSYN     6AM Ammeline
HETNAM     6AM 4,6-diamino-1,3,5-triazin-2-ol
FORMUL      6AM    C3 H5 N5 O1

RESIDUE   6AN     34
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C16  C12
CONECT      C16    3 C8   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  S    C13
CONECT      S      4 C14  O3   O1   O2
CONECT      O3     2 S    H3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C8   C13  C11
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C7   C10  N
CONECT      N      2 C9   C6
CONECT      C6     3 N    C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H3     1 O3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
END   
HET    6AN             34
HETSYN     6AN 2-ANILINONAPHTHALENE-6-SULFONIC ACID
HETNAM     6AN 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2
HETNAM   2 6AN -SULFONATE
FORMUL      6AN    C16 H13 N1 O3 S1

RESIDUE   6AO     46
CONECT      C1     4 N2   C3   C20  H1
CONECT      N2     3 C1  H21N H22N
CONECT      C3     3 C1   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C7   H5
CONECT      C6     4 C7   C8  H61C H62C
CONECT      C7     4 N5   C6   C22  H7
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C1   C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C7   N23  H22
CONECT      N23    2 C22  H23
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H23    1 N23
END   
HET    6AO             46
HETNAM     6AO (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)p
HETNAM   2 6AO ropan-2-yl]butanamide
FORMUL      6AO    C19 H23 N3 O1

RESIDUE   6AP     17
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    6AP             17
HETSYN     6AP 2,6-DIAMINOPURINE
HETNAM     6AP 9H-PURINE-2,6-DIAMINE
FORMUL      6AP    C5 H6 N6

RESIDUE   6AQ     19
CONECT      C10    3 C09  N11  H1
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C07
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  H5
CONECT      N08    3 C05  C09  C12
CONECT      C09    3 C10  N08  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  H7
CONECT      H1     1 C10
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 C12
END   
HET    6AQ             19
HETNAM     6AQ 1-(4-fluorophenyl)-1H-imidazole
FORMUL      6AQ    C9 H7 F1 N2

RESIDUE   6AR     19
CONECT      BR     1 C02
CONECT      C02    3 BR   C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C02  C06  H4
CONECT      N08    3 C05  C09  C12
CONECT      C09    3 N08  C10  H5
CONECT      C10    3 C09  N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  H7
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C12
END   
HET    6AR             19
HETNAM     6AR 1-(4-bromophenyl)-1H-imidazole
FORMUL      6AR    C9 H7 Br1 N2

RESIDUE   6AS     58
CONECT      O11    1 C1
CONECT      C1     3 O11  O12  C2
CONECT      O12    2 C1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   C4
CONECT      C6     4 C3   H3   H4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C1'  H7
CONECT      C1'    4 C5   C2'  O1'  C6'
CONECT      C2'    3 C1'  C7'  C3'
CONECT      C7'    4 C2'  H8   H9   H10
CONECT      O1'    2 C1'  H11
CONECT      C6'    4 C1'  C8'  C9'  C5'
CONECT      C8'    4 C6'  H12  H13  H14
CONECT      C9'    4 C6'  H15  H16  H17
CONECT      C5'    4 C6'  C4'  H18  H19
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    1 C4'
CONECT      C3'    3 C2'  C4'  S
CONECT      S      2 C3'  CA1
CONECT      CA1    4 S    CA2  H20  H21
CONECT      CA2    4 CA1  CA3  H22  H23
CONECT      CA3    4 CA2  CA4  H24  H25
CONECT      CA4    4 CA3  CA5  H26  H27
CONECT      CA5    4 CA4  CA6  H28  H29
CONECT      CA6    4 CA5  H30  H31  H32
CONECT      H1     1 O12
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7'
CONECT      H9     1 C7'
CONECT      H10    1 C7'
CONECT      H11    1 O1'
CONECT      H12    1 C8'
CONECT      H13    1 C8'
CONECT      H14    1 C8'
CONECT      H15    1 C9'
CONECT      H16    1 C9'
CONECT      H17    1 C9'
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 CA1
CONECT      H21    1 CA1
CONECT      H22    1 CA2
CONECT      H23    1 CA2
CONECT      H24    1 CA3
CONECT      H25    1 CA3
CONECT      H26    1 CA4
CONECT      H27    1 CA4
CONECT      H28    1 CA5
CONECT      H29    1 CA5
CONECT      H30    1 CA6
CONECT      H31    1 CA6
CONECT      H32    1 CA6
END   
HET    6AS             58
HETNAM     6AS (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trime
HETNAM   2 6AS thyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic
HETNAM   3 6AS  acid
FORMUL      6AS    C21 H32 O4 S1

RESIDUE   6AT     51
CONECT      OAI    2 PBE  H1
CONECT      PBE    4 OAI  OAH  OAC  OAS
CONECT      OAH    1 PBE
CONECT      OAC    2 PBE  H2
CONECT      OAS    2 PBE  PBG
CONECT      PBG    4 OAS  OAK  OAE  OAT
CONECT      OAK    1 PBG
CONECT      OAE    2 PBG  H3
CONECT      OAT    2 PBG  PBF
CONECT      PBF    4 OAT  OAJ  OAD  O5'
CONECT      OAJ    2 PBF  H4
CONECT      OAD    1 PBF
CONECT      O5'    2 PBF  C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 O4'  C2'  N9   H12
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H13
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   S2   N1
CONECT      S2     2 C2   CAA
CONECT      CAA    4 S2   H14  H15  H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
xxCONECT      H1     1 OAI
xxCONECT      H2     1 OAC
xxCONECT      H3     1 OAE
xxCONECT      H4     1 OAJ
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C1'
CONECT      H13    1 C8
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 N6
CONECT      H18    1 N6
END   
HET    6AT             51
HETSYN     6AT 2-methylthio-adenosine-5'-triphosphate
HETNAM     6AT 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosph
HETNAM   2 6AT ate)
FORMUL      6AT    C11 H18 N5 O13 P3 S1

RESIDUE   6AU     39
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C7   C5
CONECT      C7     3 C6   C72  O71
CONECT      C72    4 C7   H72 H72A H72B
CONECT      O71    1 C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HO3'    1 O3'
END   
HET    6AU             39
HETNAM     6AU 6-acetyluridine 5'-phosphate
FORMUL      6AU    C11 H15 N2 O10 P1

RESIDUE   6AV     21
CONECT      N1     3 C6   C8   C5
CONECT      C2     3 C3   CL   C1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C6     3 N1   C7   H3
CONECT      C7     3 C6   N2   H4
CONECT      C8     3 N1   N2   H5
CONECT      CL     1 C2
CONECT      C1     3 C2   C    H6
CONECT      C5     3 N1   C4   C
CONECT      C      3 C1   C5   N
CONECT      N      3 C    H7   H8
CONECT      N2     2 C7   C8
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 N
CONECT      H8     1 N
END   
HET    6AV             21
HETNAM     6AV 5-chloro-2-(1H-imidazol-1-yl)aniline
FORMUL      6AV    C9 H8 Cl1 N3

RESIDUE   6AW     78
CONECT      O31    1 C30
CONECT      C30    3 O31  O32  N29
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  C34  H1   H2
CONECT      C34    3 C33  S38  C35
CONECT      S38    2 C34  C37
CONECT      C37    3 S38  N36  H3
CONECT      N36    2 C37  C35
CONECT      C35    3 C34  N36  H4
CONECT      N29    3 C30  C03  H5
CONECT      C03    4 N29  C02  C04  H6
CONECT      C02    4 C03  C01  H7   H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C04    4 C03  C05  H12  H13
CONECT      C05    4 C04  C06  H14  H15
CONECT      C06    4 C05  C07  N09  H16
CONECT      C07    4 C06  C08  H17  H18
CONECT      C08    4 C07  H19  H20  H21
CONECT      N09    3 C06  C10  H22
CONECT      C10    3 N09  O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N15  H23
CONECT      C13    4 C12  O14  H24  H25
CONECT      O14    2 C13  H26
CONECT      N15    3 C12  C16  H27
CONECT      C16    3 N15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  H28  H29  H30
CONECT      C20    4 N18  C21  H31  H32
CONECT      C21    3 C20  N28  C22
CONECT      N28    2 C21  C24
CONECT      C24    3 N28  C25  S23
CONECT      C25    4 C24  C27  C26  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      C26    4 C25  H37  H38  H39
CONECT      S23    2 C24  C22
CONECT      C22    3 C21  S23  H40
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C37
CONECT      H4     1 C35
CONECT      H5     1 N29
CONECT      H6     1 C03
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N09
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 O14
CONECT      H27    1 N15
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C25
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      H40    1 C22
END   
HET    6AW             78
HETNAM     6AW 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propa
HETNAM   2 6AW n-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amin
HETNAM   3 6AW o}octan-3-yl]carbamate
FORMUL      6AW    C25 H40 N6 O5 S2

RESIDUE   6AX     22
CONECT      C10    3 C09  CL   C12
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  O14
CONECT      N03    2 C02  N04
CONECT      N04    2 N03  C05
CONECT      C05    3 N04  C06  O14
CONECT      C06    4 C05  C07  H3   H4
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C10  C08  H6
CONECT      CL     1 C10
CONECT      C12    3 C10  C13  H7
CONECT      C13    3 C07  C12  H8
CONECT      O14    2 C02  C05
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C12
CONECT      H8     1 C13
END   
HET    6AX             22
HETNAM     6AX 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
FORMUL      6AX    C9 H8 Cl1 N3 O1

RESIDUE   6AY     31
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C14  CL
CONECT      C14    3 C12  C15  H3
CONECT      C15    3 C14  C09  H4
CONECT      C17    3 N16  N18  H5
CONECT      C19    3 N02  C05  N18
CONECT      C01    4 N02  H6   H7   H8
CONECT      N02    3 C19  C01  N03
CONECT      N03    2 N02  C04
CONECT      C04    3 N03  C05  H9
CONECT      C05    3 C19  C04  C06
CONECT      C06    3 C05  N07  N16
CONECT      N07    3 C06  C08  H10
CONECT      C08    4 N07  C09  H11  H12
CONECT      C09    3 C10  C15  C08
CONECT      CL     1 C12
CONECT      N16    2 C17  C06
CONECT      N18    2 C17  C19
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 N07
CONECT      H11    1 C08
CONECT      H12    1 C08
END   
HET    6AY             31
HETNAM     6AY N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]p
HETNAM   2 6AY yrimidin-4-amine
FORMUL      6AY    C13 H12 Cl1 N5

RESIDUE   6AZ     36
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H11
CONECT      O2P    2 P    H12
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   N7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N7     2 C6   N8
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      N8     2 N7   N9
CONECT      N9     1 N8
xxCONECT      H11    1 O1P
xxCONECT      H12    1 O2P
END   
HET    6AZ             36
HETSYN     6AZ 6-AZIDO-UMP
HETNAM     6AZ 6-azidouridine 5'-(dihydrogen phosphate)
FORMUL      6AZ    C9 H12 N5 O9 P1

RESIDUE   6B0     16
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  H2   H3
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  CL1  C09
CONECT      CL1    1 C07
CONECT      C09    3 C03  C07  CL2
CONECT      CL2    1 C09
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
END   
HET    6B0             16
HETNAM     6B0 (2,3-dichlorophenyl)methanol
FORMUL      6B0    C7 H6 Cl2 O1

RESIDUE   6B1     19
CONECT      C12    3 C11  CL2  C02
CONECT      C11    3 C12  C10  H1
CONECT      C10    3 C11  C04  N09
CONECT      CL2    1 C12
CONECT      C02    3 C12  CL1  C03
CONECT      CL1    1 C02
CONECT      C04    3 C10  C03  N05
CONECT      C03    3 C02  C04  H2
CONECT      N09    3 C10  C06  H3
CONECT      C06    3 N09  N05  C07
CONECT      N05    2 C04  C06
CONECT      C07    4 C06  O08  H5   H6
CONECT      O08    2 C07  H7
CONECT      H1     1 C11
CONECT      H2     1 C03
CONECT      H3     1 N09
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 O08
END   
HET    6B1             19
HETNAM     6B1 (5,6-dichloro-1H-benzimidazol-2-yl)methanol
FORMUL      6B1    C8 H6 Cl2 N2 O1

RESIDUE   6B2     65
CONECT      CAK    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAK  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H4
CONECT      CAH    3 CAI  OAL  NAG
CONECT      OAL    1 CAH
CONECT      NAG    3 CAH  CAM  CAD
CONECT      CAM    4 NAG  H5   H6   H7
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H8
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAF    3 CAE  CAA  H9
CONECT      CAA    3 CAF  CAB  H10
CONECT      CAB    3 CAC  CAA  NAN
CONECT      NAN    3 CAB  CAO  CAS
CONECT      CAO    3 NAN  OAT  CAP
CONECT      OAT    1 CAO
CONECT      CAP    4 CAO  CAQ  H11  H12
CONECT      CAQ    4 CAP  CAR  H13  H14
CONECT      CAR    4 CAQ  NBA  CAS  H15
CONECT      NBA    3 CAR  SBC  H16
CONECT      SBC    4 NBA  OBE  OBF  CBD
CONECT      OBE    1 SBC
CONECT      OBF    1 SBC
CONECT      CBD    4 SBC  CBG  H17  H18
CONECT      CBG    4 CBD  CBI  CBH  H19
CONECT      CBI    4 CBG  H20  H21  H22
CONECT      CBH    4 CBG  H23  H24  H25
CONECT      CAS    4 NAN  CAR  CAU  H26
CONECT      CAU    3 CAS  CAV  CAZ
CONECT      CAV    3 CAU  CAW  H27
CONECT      CAW    3 CAV  CAX  H28
CONECT      CAX    3 CAW  CL   CAY
CONECT      CL     1 CAX
CONECT      CAY    3 CAX  CAZ  H29
CONECT      CAZ    3 CAU  CAY  H30
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAI
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAC
CONECT      H9     1 CAF
CONECT      H10    1 CAA
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 NBA
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CBG
CONECT      H20    1 CBI
CONECT      H21    1 CBI
CONECT      H22    1 CBI
CONECT      H23    1 CBH
CONECT      H24    1 CBH
CONECT      H25    1 CBH
CONECT      H26    1 CAS
CONECT      H27    1 CAV
CONECT      H28    1 CAW
CONECT      H29    1 CAY
CONECT      H30    1 CAZ
END   
HET    6B2             65
HETNAM     6B2 N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2
HETNAM   2 6B2 -dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpro
HETNAM   3 6B2 pane-1-sulfonamide
FORMUL      6B2    C26 H30 Cl1 N3 O4 S1

RESIDUE   6B3     51
CONECT      C15    3 C5   C16  C10
CONECT      C14    3 C13  C18  C22
CONECT      C13    3 C14  N12  O29
CONECT      C17    3 N9   C16  O9
CONECT      C18    3 C14  C19  H1
CONECT      C12    3 C9   C23  C28
CONECT      C9     3 C12  C26  C22
CONECT      C7     3 C16  C8   H2
CONECT      C6     3 C5   C1   H3
CONECT      C5     3 C15  C6   C4
CONECT      C2     3 C3   C1   N12
CONECT      C4     3 C5   C3   N9
CONECT      C3     3 C2   C4   H4
CONECT      C1     3 C6   C2   H5
CONECT      C21    3 C22  C20  H6
CONECT      C26    3 C9   C25  H7
CONECT      C25    3 C26  C24  H8
CONECT      C24    3 C25  C23  H9
CONECT      C23    3 C12  C24  H10
CONECT      C22    3 C14  C9   C21
CONECT      N9     3 C17  C4   H11
CONECT      C16    3 C15  C17  C7
CONECT      C8     3 C7   C11  H12
CONECT      C10    3 C15  C11  H13
CONECT      C11    3 C8   C10  H14
CONECT      O9     1 C17
CONECT      N12    3 C13  C2   H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C21  C19  H17
CONECT      O29    1 C13
CONECT      C28    3 C12  O35  O30
CONECT      O35    1 C28
CONECT      O30    2 C28  H18
CONECT      H1     1 C18
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 N9
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 N12
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 O30
END   
HET    6B3             51
HETNAM     6B3 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1
HETNAM   2 6B3 '-biphenyl]-2-carboxylic acid
FORMUL      6B3    C27 H18 N2 O4

RESIDUE   6B4     54
CONECT      CAA    4 SAT  H1   H2   H3
CONECT      SAT    2 CAA  CAY
CONECT      CAY    3 SAT  CAG  CAZ
CONECT      CAG    3 CAY  CAE  H4
CONECT      CAE    3 CAG  CAF  H5
CONECT      CAF    3 CAE  CAH  H6
CONECT      CAH    3 CAF  CAZ  H7
CONECT      CAZ    3 CAY  CAH  CBA
CONECT      CBA    4 CAZ  CAP  N1   H8
CONECT      CAP    4 CBA  CAM  H9   H10
CONECT      CAM    4 CAP  CAQ  H11  H12
CONECT      CAQ    4 CAM  N1   H13  H14
CONECT      N1     3 CBA  CAQ  C
CONECT      C      3 N1   O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H15  H16
CONECT      N      3 CA   CAU  H17
CONECT      CAU    3 N    OAC  N2
CONECT      OAC    1 CAU
CONECT      N2     3 CAU  CAO  H24
CONECT      CAO    4 N2   CAX  H18  H19
CONECT      CAX    3 CAO  CAK  CAL
CONECT      CAK    3 CAX  CAI  H20
CONECT      CAI    3 CAK  CAW  H21
CONECT      CAW    3 CAI  N3   CAJ
CONECT      N3     3 CAW  H25  H26
CONECT      CAJ    3 CAW  CAL  H22
CONECT      CAL    3 CAX  CAJ  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAH
CONECT      H8     1 CBA
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CA
CONECT      H16    1 CA
CONECT      H17    1 N
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAK
CONECT      H21    1 CAI
CONECT      H22    1 CAJ
CONECT      H23    1 CAL
CONECT      H24    1 N2
CONECT      H25    1 N3
CONECT      H26    1 N3
END   
HET    6B4             54
HETNAM     6B4 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)pheny
HETNAM   2 6B4 l]pyrrolidin-1-yl}-2-oxoethyl)urea
FORMUL      6B4    C21 H26 N4 O2 S1

RESIDUE   6B5     34
CONECT      C10    3 C09  C11 H101
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  C21
CONECT      C04    3 C03  O05  C16
CONECT      O05    2 C04  C06
CONECT      C06    3 O05  C07  C08
CONECT      C07    3 C02  C06 H071
CONECT      C08    3 C06  C09  C15
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11 H121
CONECT      C13    3 C11  O14  C15
CONECT      O14    2 C13 H141
CONECT      C15    3 C08  C13 H151
CONECT      C16    3 C04  C17 H161
CONECT      C17    3 C16  O18  C20
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H193 H192 H191
CONECT      C20    3 C17  C21 H201
CONECT      C21    3 C03  C20  O22
CONECT      O22    2 C21 H221
CONECT     H101    1 C10
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H121    1 O12
CONECT     H141    1 O14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 O22
END   
HET    6B5             34
HETSYN     6B5 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE
HETNAM     6B5 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chrome
HETNAM   2 6B5 n-4-one
FORMUL      6B5    C16 H12 O6

RESIDUE   6B6      9
CONECT      O2     2 PT1  H4
CONECT      PT1    4 O2   O3   O1   O4
CONECT      O3     2 PT1  H1
CONECT      O1     2 PT1  H3
CONECT      O4     2 PT1  H2
CONECT      H1     1 O3
CONECT      H2     1 O4
CONECT      H4     1 O2
CONECT      H3     1 O1
END   
HET    6B6              9
HETNAM     6B6 platinum(4+) tetrahydroxide
FORMUL      6B6    H4 O4 Pt1

RESIDUE   6B7     46
CONECT      C10    4 CG   H1   H2   H3
CONECT      CD     3 C12  N    CG
CONECT      C12    4 CD   C13  C14  H5
CONECT      N      2 CD   CA
CONECT      C13    3 C12  O5   H8
CONECT      C14    4 C12  C15  O6   H9
CONECT      C15    4 C14  H10  H11  H12
CONECT      S1     2 C5   CB
CONECT      C1     3 O1   O2   C5
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H13  H14
CONECT      O      1 C
CONECT      C3     4 C2   C4   H15  H16
CONECT      OXT    2 C    H17
CONECT      C4     4 C3   H18  H19  H20
CONECT      O5     1 C13
CONECT      C5     4 S1   C1   H21  H22
CONECT      O6     2 C14  H23
CONECT      CB     4 S1   CA   CG   H24
CONECT      CA     4 N    CB   C    H25
CONECT      C      3 O    OXT  CA
CONECT      CG     4 C10  CD   CB   H26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H5     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 OXT
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 O6
CONECT      H24    1 CB
CONECT      H25    1 CA
CONECT      H26    1 CG
END   
HET    6B7             46
HETNAM     6B7 (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propo
HETNAM   2 6B7 xy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidany
HETNAM   3 6B7 lidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxyl
HETNAM   4 6B7 ic acid
FORMUL      6B7    C15 H23 N1 O6 S1

RESIDUE   6B8     34
CONECT      OXT    2 C05  H1
CONECT      C05    3 OXT  O    C04
CONECT      O      1 C05
CONECT      C04    3 C05  C09  N1
CONECT      C09    4 C04  S17  C10  H3
CONECT      S17    2 C09  C18
CONECT      C18    4 S17  H4   H5   H6
CONECT      C10    4 C09  C11  C12  H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C10  N1   C13  H11
CONECT      N1     2 C04  C12
CONECT      C13    4 C12  C02  C14  H14
CONECT      C02    3 C13  O01  H15
CONECT      O01    1 C02
CONECT      C14    4 C13  O16  C15  H16
CONECT      O16    2 C14  H17
CONECT      C15    4 C14  H18  H19  H20
CONECT      H1     1 OXT
CONECT      H3     1 C09
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C02
CONECT      H16    1 C14
CONECT      H17    1 O16
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C15
END   
HET    6B8             34
HETNAM     6B8 (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-meth
HETNAM   2 6B8 yl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxyl
HETNAM   3 6B8 ic acid
FORMUL      6B8    C11 H17 N1 O4 S1

RESIDUE   6B9     41
CONECT      O      1 C7
CONECT      C7     3 O    C3   O1
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   N    C
CONECT      N      2 C5   C6
CONECT      C6     3 N    S    H2
CONECT      S      2 C6   H3
CONECT      C      3 C5   C1   H4
CONECT      O1     2 C7   H5
CONECT      C8     3 C2   C16  C9
CONECT      C2     3 C3   C8   C1
CONECT      C1     3 C    C2   H6
CONECT      C16    3 C8   C17  C15
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  O4   C20
CONECT      O4     2 C19  H9
CONECT      C20    3 C19  C15  H10
CONECT      C15    3 C16  C20  O3
CONECT      O3     2 C15  C10
CONECT      C10    3 O3   C11  C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O2   C13
CONECT      O2     1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C8   C10  C14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 S
CONECT      H4     1 C
CONECT      H5     1 O1
CONECT      H6     1 C1
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 O4
CONECT      H10    1 C20
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    6B9             41
HETNAM     6B9 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(E)-(sulfanylmet
HETNAM   2 6B9 hylidene)amino]benzoic acid
FORMUL      6B9    C21 H13 N1 O5 S1

RESIDUE   6BB     47
CONECT      C1     3 C2   C13  C14
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H1
CONECT      O1     2 C6   C7
CONECT      C11    4 C12  N2   H2   H3
CONECT      C12    4 C11  C8   H4   H5
CONECT      C13    3 C1   N3   H6
CONECT      C14    3 C1   N4   H7
CONECT      C15    3 C16  C20  N4
CONECT      C16    3 C15  C17  F1
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C15  C19  H11
CONECT      C4     3 C3   N1   H12
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   C6   H13
CONECT      C6     3 C2   O1   C5
CONECT      C7     4 O1   C8   H14  H15
CONECT      C8     4 C12  C7   C9   H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   N2   H19  H20
CONECT      N2     3 C11  C10  H21
CONECT      N3     2 C13  N4
CONECT      N4     3 C14  C15  N3
CONECT      F1     1 C16
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 N2
END   
HET    6BB             47
HETNAM     6BB 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-
HETNAM   2 6BB yl)methoxy]pyridine
FORMUL      6BB    C20 H21 F1 N4 O1

RESIDUE   6BC     29
CONECT     CL17    1 C16
CONECT      C16    3CL17  N18  C8
CONECT      N18    2 C16  C4
CONECT      C4     3 N18  N5   C1
CONECT      C8     3 C16  C6   C9
CONECT      C6     3 C8   O7   N5
CONECT      O7     2 C6   H7
CONECT      N5     3 C4   C6   N19
CONECT      N19    2 N5   C20
CONECT      C20    3 N19  C1   H20
CONECT      C1     3 C4   C20  C2
CONECT      C2     2 C1   N3
CONECT      N3     1 C2
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H20    1 C20
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H7     1 O7
END   
HET    6BC             29
HETNAM     6BC 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrim
HETNAM   2 6BC idine-3-carbonitrile
FORMUL      6BC    C14 H9 Cl1 N4 O1

RESIDUE   6BD     36
CONECT      CAQ    3 CAH  CAS  CAP
CONECT      CAH    3 CAQ  CAD  HAH
CONECT      CAD    3 CAH  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  CAS  HAJ
CONECT      CAS    3 CAQ  CAJ  CAT
CONECT      CAT    3 CAS  CAK  CAR
CONECT      CAK    3 CAT  CAG  HAK
CONECT      CAG    3 CAK  CAE  HAG
CONECT      CAE    3 CAG  CAI  HAE
CONECT      CAI    3 CAE  CAR  HAI
CONECT      CAR    3 CAT  CAI  CAP
CONECT      CAP    3 CAQ  CAR  NAM
CONECT      NAM    2 CAP  OAN
CONECT      OAN    2 NAM  CAL
CONECT      CAL    4 OAN  CAU  HAL HALA
CONECT      CAU    4 CAL  CAA  CAO  HAU
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAO    3 CAU  OAC  OAB
CONECT      OAC    1 CAO
CONECT      OAB    2 CAO HOAB
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAU    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
END   
HET    6BD             36
HETSYN     6BD (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic 
HETSYN   2 6BD acid
HETNAM     6BD (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropano
HETNAM   2 6BD ic acid
FORMUL      6BD    C17 H15 N1 O3

RESIDUE   6BE     58
CONECT      C1     3 N1   C5   H1
CONECT      C2     3 C3   N1   H2
CONECT      C3     3 C2   O1   C4
CONECT      O1     2 C3   C20
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C13  N4
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C9   H5
CONECT      C15    4 C16  N4   H6   H7
CONECT      C16    4 C15  N5   H8   H9
CONECT      C17    4 C18  N5   H10  H11
CONECT      C18    4 C17  N4   H12  H13
CONECT      C19    4 N5   H14  H15  H16
CONECT      C20    4 O1   C21  H17  H18
CONECT      C21    4 C20  C22  C23  H19
CONECT      C22    4 C21  H20  H21  H22
CONECT      C23    4 C21  H23  H24  H25
CONECT      N1     2 C1   C2
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H26
CONECT      C6     3 C4   C7   C8
CONECT      C7     3 C6   N2   H27
CONECT      N2     3 C7   N3   C9
CONECT      N3     2 N2   C8
CONECT      C8     3 C6   N3   H28
CONECT      C9     3 C14  N2   C10
CONECT      C10    3 C11  C9   H29
CONECT      N4     3 C12  C15  C18
CONECT      N5     3 C16  C17  C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C5
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C10
END   
HET    6BE             58
HETNAM     6BE 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-p
HETNAM   2 6BE yrazol-1-yl}phenyl)piperazine
FORMUL      6BE    C23 H29 N5 O1

RESIDUE   6BF     64
CONECT      C1     3 N1   C5   H1
CONECT      C2     3 C3   N1   H2
CONECT      C3     3 C2   O1   C4
CONECT      O1     2 C3   C25
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C13  N4
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C9   H5
CONECT      C15    4 C16  N4   H6   H7
CONECT      C16    4 C15  N5   H8   H9
CONECT      C17    4 C18  N5   H10  H11
CONECT      C18    4 C17  N4   H12  H13
CONECT      C19    4 N5   H14  H15  H16
CONECT      C20    4 C21  C24  H17  H18
CONECT      C21    4 C20  N6   H19  H20
CONECT      C22    4 C23  N6   H21  H22
CONECT      C23    4 C22  C24  H23  H24
CONECT      C24    4 C20  C23  C25  H25
CONECT      C25    4 O1   C24  H26  H27
CONECT      N1     2 C1   C2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C1   C4   H28
CONECT      C6     3 C7   N3   H29
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   N2   H30
CONECT      N2     2 C8   N3
CONECT      N3     3 C6   N2   C9
CONECT      C9     3 C14  N3   C10
CONECT      C10    3 C11  C9   H31
CONECT      N4     3 C12  C15  C18
CONECT      N5     3 C16  C17  C19
CONECT      N6     3 C21  C22  H33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C8
CONECT      H31    1 C10
CONECT      H33    1 N6
END   
HET    6BF             64
HETNAM     6BF 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-
HETNAM   2 6BF yl}-1H-pyrazol-1-yl)phenyl]piperazine
FORMUL      6BF    C25 H32 N6 O1

RESIDUE   6BG     23
CONECT      BR6    1 C6
CONECT      C6     4 BR6  C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    6BG             23
HETSYN     6BG 6-bromo-6-deoxy-beta-D-glucose; 6-bromo-6-deoxy-D-gluco
HETSYN   2 6BG se; 6-bromo-6-deoxy-glucose
HETNAM     6BG 6-bromo-6-deoxy-beta-D-glucopyranose
FORMUL      6BG    C6 H11 Br1 O5

RESIDUE   6BH     42
CONECT      OAB    1 NBA
CONECT      NBA    3 OAB  OAC  CAY
CONECT      OAC    1 NBA
CONECT      CAY    3 NBA  CAP  CAN
CONECT      CAP    3 CAY  CAZ  H1
CONECT      CAN    3 CAY  CAM  H2
CONECT      CAM    3 CAN  CAW  H3
CONECT      CAW    3 CAM  CAZ  H4
CONECT      CAZ    3 CAP  CAW  CAT
CONECT      CAT    3 CAZ  OAA  NAR
CONECT      OAA    1 CAT
CONECT      NAR    3 CAT  CAV  H5
CONECT      CAV    3 NAR  CAO  CAK
CONECT      CAO    3 CAV  CAX  H6
CONECT      CAK    3 CAV  CAH  H7
CONECT      CAH    3 CAK  CAL  H8
CONECT      CAL    3 CAH  CAX  H9
CONECT      CAX    3 CAO  CAL  OAS
CONECT      OAS    2 CAX  CAQ
CONECT      CAQ    4 OAS  CAU  H10  H11
CONECT      CAU    3 CAQ  CAI  CAJ
CONECT      CAI    3 CAU  CAF  H12
CONECT      CAF    3 CAI  CAE  H13
CONECT      CAE    3 CAF  CAG  H14
CONECT      CAG    3 CAE  CAJ  H15
CONECT      CAJ    3 CAU  CAG  H16
CONECT      H1     1 CAP
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAW
CONECT      H5     1 NAR
CONECT      H6     1 CAO
CONECT      H7     1 CAK
CONECT      H8     1 CAH
CONECT      H9     1 CAL
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAI
CONECT      H13    1 CAF
CONECT      H14    1 CAE
CONECT      H15    1 CAG
CONECT      H16    1 CAJ
END   
HET    6BH             42
HETNAM     6BH N-[3-(benzyloxy)phenyl]-3-nitrobenzamide
FORMUL      6BH    C20 H16 N2 O4

RESIDUE   6BI     62
CONECT      N      3 C4   C5   C6
CONECT      C      4 O    C1   C4   H1
CONECT      O      2 C    H2
CONECT      C1     4 C    C2   O1   H3
CONECT      C10    4 C9   H4   H5   C11
CONECT      C17    3 N4   N5   H7
CONECT      C2     4 C1   C3   O12  H8
CONECT      C3     4 C2   O2   H9   H10
CONECT      C4     4 N    C    O12  H11
CONECT      C5     3 N    N1   H12
CONECT      C6     3 N    C7   N5
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 C7   N2   N4
CONECT      C9     4 C10  N2   H13  H14
CONECT      N1     2 C5   C7
CONECT      N2     3 C8   C9   H15
CONECT      N4     2 C17  C8
CONECT      N5     2 C17  C6
CONECT      O1     2 C1   H16
CONECT      O11    2 P    H17
CONECT      O12    2 C2   C4
CONECT      O2     2 C3   P
CONECT      O3     2 P    H18
CONECT      O4     1 P
CONECT      P      4 O11  O2   O3   O4
CONECT      H1     1 C
CONECT      H2     1 O
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H7     1 C17
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N2
CONECT      H16    1 O1
xxCONECT      H17    1 O11
xxCONECT      H18    1 O3
CONECT      C11    4 C10  C12  H6   H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  N3   H24  H25
CONECT      N3     3 C14  C15  H26
CONECT      C15    3 N3   C16  O5
CONECT      C16    4 C15  CL1  H27  H29
CONECT      O5     1 C15
CONECT      CL1    1 C16
CONECT      H6     1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 N3
CONECT      H27    1 C16
CONECT      H29    1 C16
END   
HET    6BI             62
HETNAM     6BI [(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]
HETNAM   2 6BI -3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phospha
HETNAM   3 6BI te
FORMUL      6BI    C18 H28 Cl1 N6 O8 P1

RESIDUE   6BJ     44
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   N1   H1
CONECT      C3     3 C1   N2   H2
CONECT      O1     1 C15
CONECT      C11    3 C12  C13  C15
CONECT      C12    3 C11  C14  H3
CONECT      C13    3 C11  C10  H4
CONECT      C14    3 C12  C9   H5
CONECT      C15    3 O1   C11  N4
CONECT      C16    4 C17  N4   H6   H7
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  N5   H11
CONECT      N1     3 C2   N2   C9
CONECT      N2     2 C3   N1
CONECT      C4     3 N3   C8   H12
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   C6   H13
CONECT      C6     3 C5   C7   H14
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 C4   C7   H15
CONECT      C9     3 C14  N1   C10
CONECT      C10    3 C13  C9   H16
CONECT      N4     3 C15  C16  H17
CONECT      N5     2 C17  C21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 N4
END   
HET    6BJ             44
HETNAM     6BJ N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol
HETNAM   2 6BJ -1-yl]benzamide
FORMUL      6BJ    C21 H17 N5 O1

RESIDUE   6BK     30
CONECT      OAI    2 CAG  H1
CONECT      CAG    3 OAI  CAH  CAF
CONECT      CAH    3 CAG  CAC  H2
CONECT      CAF    3 CAG  OAJ  CAE
CONECT      OAJ    2 CAF  H3
CONECT      CAE    3 CAF  CAD  H4
CONECT      CAD    3 CAE  CAC  H5
CONECT      CAC    3 CAH  CAD  CAB
CONECT      CAB    3 CAC  OAK  CAA
CONECT      OAK    2 CAB  CAL
CONECT      CAA    3 CAB  CAR  H6
CONECT      CAR    3 CAA  OAS  CAQ
CONECT      OAS    1 CAR
CONECT      CAQ    3 CAR  CAL  CAP
CONECT      CAL    3 OAK  CAQ  CAM
CONECT      CAM    3 CAL  CAN  H7
CONECT      CAN    3 CAM  CAO  H8
CONECT      CAO    3 CAN  CAP  H9
CONECT      CAP    3 CAQ  CAO  OAT
CONECT      OAT    2 CAP  H10
CONECT      H1     1 OAI
CONECT      H2     1 CAH
CONECT      H3     1 OAJ
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAA
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 OAT
END   
HET    6BK             30
HETNAM     6BK 2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
FORMUL      6BK    C15 H10 O5

RESIDUE   6BL     23
CONECT      CAN    4 CAL  H1   H2   H3
CONECT      CAL    3 CAN  CAI  NAM
CONECT      CAI    3 CAL  CAF  CAJ
CONECT      CAF    3 CAI  CAD  CAE
CONECT      CAD    3 CAF  CAB  H4
CONECT      CAB    3 CAD  CAA  H5
CONECT      CAA    3 CAB  CAC  H6
CONECT      CAC    3 CAA  CAE  H7
CONECT      CAE    3 CAF  CAC  CAH
CONECT      CAH    3 CAE  OAG  OAK
CONECT      OAG    1 CAH
CONECT      OAK    2 CAH  CAJ
CONECT      CAJ    3 CAI  OAK  NAO
CONECT      NAO    3 CAJ  NAM  H8
CONECT      NAM    2 CAL  NAO
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAD
CONECT      H5     1 CAB
CONECT      H6     1 CAA
CONECT      H7     1 CAC
CONECT      H8     1 NAO
END   
HET    6BL             23
HETNAM     6BL 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
FORMUL      6BL    C11 H8 N2 O2

RESIDUE   6BM     22
CONECT      N01    3 C02  C06  O07
CONECT      C02    4 N01  C03  H1   H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C05  H5   H6
CONECT      C05    4 C04  C06  P09  H7
CONECT      C06    3 N01  C05  O08
CONECT      O07    2 N01  H8
CONECT      O08    1 C06
CONECT      P09    4 C05  O10  O11  O12
CONECT      O10    1 P09
CONECT      O11    2 P09  H9
CONECT      O12    2 P09  H10
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 O07
xxCONECT      H9     1 O11
xxCONECT      H10    1 O12
END   
HET    6BM             22
HETNAM     6BM [(3S)-1-hydroxy-2-oxopiperidin-3-yl]phosphonic acid
FORMUL      6BM    C5 H10 N1 O5 P1

RESIDUE   6BN     67
CONECT      C4     3 C5   C3   C11
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   CL7
CONECT      C8     3 C5   N9   O23
CONECT      C10    4 N9   C11  H1   H2
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H3
CONECT      C20    4 C16  H4   H5   H6
CONECT      C21    4 C22  C14  H7   H8
CONECT      C22    4 C21  H9   H10  H11
CONECT      C26    4 O25  C27  C31  H12
CONECT      C28    4 C27  N29  H13  H14
CONECT      C1     3 C6   C2   O25
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C4   C2   CL
CONECT      CL7    1 C6
CONECT      N9     3 C8   C10  C12
CONECT      C11    4 C4   C10  H16  H17
CONECT      C12    4 C13  N9   H18  H19
CONECT      C14    3 C13  C15  C21
CONECT      C16    3 C15  C20  N17
CONECT      N17    3 C16  C18  H20
CONECT      C18    3 C13  N17  O19
CONECT      O19    1 C18
CONECT      O23    1 C8
CONECT      CL     1 C3
CONECT      O25    2 C26  C1
CONECT      C27    4 C26  C28  H21  H22
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31  H23  H24
CONECT      C31    4 C26  C30  H25  H26
CONECT      C32    3 N29  C33  O36
CONECT      C33    4 C32  C34  O35  H27
CONECT      C34    4 C33  H28  H29  H30
CONECT      O35    2 C33  H31
CONECT      O36    1 C32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C2
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 N17
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 O35
END   
HET    6BN             67
HETNAM     6BN 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyri
HETNAM   2 6BN din-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperid
HETNAM   3 6BN in-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
FORMUL      6BN    C26 H31 Cl2 N3 O5

RESIDUE   6BP      7
CONECT      BR1    1 PT
CONECT      BR2    1 PT
CONECT      BR3    1 PT
CONECT      BR4    1 PT
CONECT      BR5    1 PT
CONECT      BR6    1 PT
END   
HET    6BP              7
HETNAM     6BP HEXABROMOPLATINATE(IV)
FORMUL      6BP    Br6 Pt1 2-

RESIDUE   6BQ    136
CONECT      C9     4 C10  C8   O3   H1
CONECT      C10    4 C9   C11  H2   H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H6
CONECT      C13    4 C12  C14  H8   H5
CONECT      C14    4 C13  C15  H11  H10
CONECT      C15    4 C14  C16  O2   H12
CONECT      C16    4 C15  H14  H13  H15
CONECT      C1     3 C2   O2   O1
CONECT      C2     4 C1   C3   H17  H16
CONECT      C3     4 C2   C4   O6   H18
CONECT      C17    3 C18  O6   O7
CONECT      C18    4 C17  H19  H20  H21
CONECT      C4     4 C3   C5   O5   H22
CONECT      C19    4 O5   H23  H24  H25
CONECT      C5     4 C4   C6   O1A  H26
CONECT      C6     4 C5   C20  C7   H27
CONECT      C20    4 C6   C21  H28  H29
CONECT      C21    4 C20  O4   H30  H7
CONECT      C7     4 C6   C8   H33  H32
CONECT      C8     4 C9   C7   C22  H34
CONECT      C22    4 C8   H36  H35  H37
CONECT      O3     2 C9   H38
CONECT      O2     2 C15  C1
CONECT      O1     1 C1
CONECT      O6     2 C3   C17
CONECT      O7     1 C17
CONECT      O5     2 C4   C19
CONECT      O4     2 C21  H9
CONECT      C1A    4 C2A  O1A  O5A  H40
CONECT      C2A    4 C1A  C3A  O2A  H41
CONECT      C3A    4 C2A  C4A  N3A  H42
CONECT      C4A    4 C3A  C5A  O1B  H43
CONECT      C5A    4 C4A  C6A  O5A  H44
CONECT      C6A    4 C5A  H45  H47  H46
CONECT      C7A    4 N3A  H50  H48  H49
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A  P59
CONECT      N3A    3 C3A  C7A  C59
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 C2B  O1B  O5B  H52
CONECT      C2B    4 C1B  C3B  H53  H54
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B  H55
CONECT      C5B    4 C4B  C6B  O5B  H56
CONECT      C6B    4 C5B  H59  H57  H58
CONECT      C7B    4 C3B  H60  H61  H62
CONECT      O1B    2 C4A  C1B
CONECT      O3B    2 C3B  H63
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      C1C    3 O4B  C2C  O1C
CONECT      C2C    4 C1C  C3C  H65  H66
CONECT      C3C    4 C2C  C4C  C5C  H67
CONECT      C4C    4 C3C  H69  H68  H70
CONECT      C5C    4 C3C  H72  H71  H73
CONECT      O1C    1 C1C
CONECT      C59    4 N3A  H75  H76  H77
CONECT      P59    4 O2A  O60  O61  O62
CONECT      O60    1 P59
CONECT      O61    2 P59  H39
CONECT      O62    2 P59  H51
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H6     1 C12
CONECT      H8     1 C13
CONECT      H5     1 C13
CONECT      H11    1 C14
CONECT      H10    1 C14
CONECT      H12    1 C15
CONECT      H14    1 C16
CONECT      H13    1 C16
CONECT      H15    1 C16
CONECT      H17    1 C2
CONECT      H16    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C4
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H7     1 C21
CONECT      H33    1 C7
CONECT      H32    1 C7
CONECT      H34    1 C8
CONECT      H36    1 C22
CONECT      H35    1 C22
CONECT      H37    1 C22
CONECT      H38    1 O3
CONECT      H9     1 O4
CONECT      H40    1 C1A
CONECT      H41    1 C2A
CONECT      H42    1 C3A
CONECT      H43    1 C4A
CONECT      H44    1 C5A
CONECT      H45    1 C6A
CONECT      H47    1 C6A
CONECT      H46    1 C6A
CONECT      H50    1 C7A
CONECT      H48    1 C7A
CONECT      H49    1 C7A
CONECT      H52    1 C1B
CONECT      H53    1 C2B
CONECT      H54    1 C2B
CONECT      H55    1 C4B
CONECT      H56    1 C5B
CONECT      H59    1 C6B
CONECT      H57    1 C6B
CONECT      H58    1 C6B
CONECT      H60    1 C7B
CONECT      H61    1 C7B
CONECT      H62    1 C7B
CONECT      H63    1 O3B
CONECT      H65    1 C2C
CONECT      H66    1 C2C
CONECT      H67    1 C3C
CONECT      H69    1 C4C
CONECT      H68    1 C4C
CONECT      H70    1 C4C
CONECT      H72    1 C5C
CONECT      H71    1 C5C
CONECT      H73    1 C5C
CONECT      H75    1 C59
CONECT      H76    1 C59
CONECT      H77    1 C59
xxCONECT      H39    1 O61
xxCONECT      H51    1 O62
END   
HET    6BQ            136
HETSYN     6BQ (2S,3S,4R,6S)-6-{[(2R,3S,4S,5R,6S)-6-{[(4R,5S,6S,7R,9R,
HETSYN   2 6BQ 10S,12E,16R)-4-(acetyloxy)-10-hydroxy-7-(2-hydroxyethyl
HETSYN   3 6BQ )-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadec-12-en
HETSYN   4 6BQ -6-yl]oxy}-4-(dimethylamino)-2-methyl-5-(phosphonooxy)t
HETSYN   5 6BQ etrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetr
HETSYN   6 6BQ ahydro-2H-pyran-3-yl 3-methylbutanoate
HETNAM     6BQ Phosphorylated josamycin
FORMUL      6BQ    C42 H74 N1 O18 P1

RESIDUE   6BR     21
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   OG1  CG2  H5
CONECT      OG1    2 CB   V
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
CONECT      O4     1 V
CONECT      CG2    4 CB   H10  H11  H12
CONECT      C      3 CA   O    O5
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H10    1 CG2
CONECT      H11    1 CG2
CONECT      H12    1 CG2
CONECT      O5     2 C    H3
CONECT      H3     1 O5
END   
HET    6BR             21
HETNAM     6BR threoninevanadate
FORMUL      6BR    C4 H8 N1 O7 V1 3-

RESIDUE   6BS     60
CONECT      C27    4 C26  H1   H2   H3
CONECT      C26    4 C27  C28  C29  C25
CONECT      C28    4 C26  H4   H5   H6
CONECT      C29    4 C26  H7   H8   H9
CONECT      C25    4 C26  C23  H10  H11
CONECT      C23    4 C25  N21  H12  H13
CONECT      N21    3 C23  C20  H14
CONECT      C20    3 N21  O22  C19
CONECT      O22    1 C20
CONECT      C19    4 C20  C18  H15  H16
CONECT      C18    4 C19  C9   H17  H18
CONECT      C9     3 C18  C8   C10
CONECT      C8     3 C9   N7   N24
CONECT      N7     2 C8   C4
CONECT      N24    3 C8   H19  H20
CONECT      C10    3 C9   C5   H21
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H22
CONECT      C4     3 N7   C5   C3
CONECT      C3     3 C4   C2   H23
CONECT      C2     3 C3   C1   H24
CONECT      C1     3 C6   C2   C11
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H25
CONECT      C13    3 C12  C14  H26
CONECT      C14    3 C13  C15  H27
CONECT      C15    3 C14  C16  H28
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  H29  H30  H31
CONECT      H1     1 C27
CONECT      H2     1 C27
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 N21
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N24
CONECT      H20    1 N24
CONECT      H21    1 C10
CONECT      H22    1 C6
CONECT      H23    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C17
END   
HET    6BS             60
HETNAM     6BS 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dime
HETNAM   2 6BS thylbutyl)propanamide
FORMUL      6BS    C25 H31 N3 O1

RESIDUE   6BT     25
CONECT      CAJ    4 CAI  CAL  H1   H2
CONECT      CAG    4 OAA  CAN  H3   H4
CONECT      CAI    4 CAJ  NAK  H5   H6
CONECT      CAL    3 CAJ  CAM  CAE
CONECT      OAA    2 CAG  H7
CONECT      CAN    4 CAG  NAK  CAM  H8
CONECT      NAK    3 CAI  CAN  H9
CONECT      CAM    3 CAL  CAN  CAF
CONECT      CAE    3 CAL  CAC  H11
CONECT      CAC    3 CAE  CAD  H12
CONECT      CAD    3 CAC  CAF  H13
CONECT      CAF    3 CAM  CAD  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 OAA
CONECT      H8     1 CAN
CONECT      H9     1 NAK
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAF
END   
HET    6BT             25
HETNAM     6BT [(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
FORMUL      6BT    C10 H13 N1 O1

RESIDUE   6BU     48
CONECT      C8     3 C9   C7   C11
CONECT      C5     3 C6   C4   C10
CONECT      C6     3 C5   C7   H1
CONECT      N1     3 N2   C10  H2
CONECT      C2     4 C3   C1   C    H3
CONECT      N3     3 C15  S    H4
CONECT      C4     3 C5   N    N2
CONECT      O2     1 C3
CONECT      C3     3 C2   O2   N
CONECT      C1     4 C2   C    H6   H7
CONECT      C      4 C2   C1   H8   H9
CONECT      N      3 C4   C3   H10
CONECT      N2     2 N1   C4
CONECT      C10    3 C5   N1   C9
CONECT      C9     3 C8   C10  H12
CONECT      C7     3 C8   C6   H13
CONECT      C11    3 C8   C16  C12
CONECT      C16    3 C11  C15  H14
CONECT      C15    3 N3   C16  C14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 C11  C13  H17
CONECT      S      4 N3   O    O1   C17
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C17    4 S    C19  C18  H18
CONECT      C19    4 C17  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      H1     1 C6
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 N
CONECT      H12    1 C9
CONECT      H13    1 C7
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 C18
END   
HET    6BU             48
HETNAM     6BU N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-
HETNAM   2 6BU 3-yl)cyclopropanecarboxamide
FORMUL      6BU    C20 H20 N4 O3 S1

RESIDUE   6BV     45
CONECT      O41    2 C41  H1
CONECT      C41    4 O41  C51  C31  H2
CONECT      C51    4 C41  C61  O01  H3
CONECT      C61    4 C51  O61  H4   H5
CONECT      O61    2 C61  H6
CONECT      O01    2 C51  C11
CONECT      C11    4 O01  O11  C21  H7
CONECT      O11    2 C11  H8
CONECT      C21    4 C11  O21  C31  H9
CONECT      O21    2 C21  H10
CONECT      C31    4 C41  C21  S12  H11
CONECT      S12    2 C31  C12
CONECT      C12    4 S12  O02  C22  H12
CONECT      O02    2 C12  C52
CONECT      C52    4 O02  C62  C42  H13
CONECT      C62    4 C52  O62  H14  H15
CONECT      O62    2 C62  H16
CONECT      C42    4 C52  O42  C32  H17
CONECT      O42    2 C42  H18
CONECT      C32    4 C42  O32  C22  H19
CONECT      O32    2 C32  H20
CONECT      C22    4 C12  C32  O22  H21
CONECT      O22    2 C22  H22
CONECT      H1     1 O41
CONECT      H2     1 C41
CONECT      H3     1 C51
CONECT      H4     1 C61
CONECT      H5     1 C61
CONECT      H6     1 O61
CONECT      H7     1 C11
CONECT      H8     1 O11
CONECT      H9     1 C21
CONECT      H10    1 O21
CONECT      H11    1 C31
CONECT      H12    1 C12
CONECT      H13    1 C52
CONECT      H14    1 C62
CONECT      H15    1 C62
CONECT      H16    1 O62
CONECT      H17    1 C42
CONECT      H18    1 O42
CONECT      H19    1 C32
CONECT      H20    1 O32
CONECT      H21    1 C22
CONECT      H22    1 O22
END   
HET    6BV             45
HETNAM     6BV (2~{R},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2
HETNAM   2 6BV ~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-t
HETNAM   3 6BV ris(oxidanyl)oxan-2-yl]sulfanyl-oxane-2,3,5-triol
FORMUL      6BV    C12 H22 O10 S1

RESIDUE   6BW     39
CONECT      C01    4 C02  C14  H1   H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C15
CONECT      C04    4 C03  C05  C10  C12
CONECT      C05    4 C04  C06  H4   H5
CONECT      C06    4 C05  C07  C11  H6
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C07  H7   H8
CONECT      C09    4 C07  H9   H10  H11
CONECT      C10    4 C04  C11  H12  H13
CONECT      C11    4 C06  C10  H14  H15
CONECT      C12    4 C04  C13  C14  H16
CONECT      C13    4 C12  H17  H18  H19
CONECT      C14    4 C01  C12  H20  H21
CONECT      C15    4 C03  H22  H23  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C15
END   
HET    6BW             39
HETNAM     6BW (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]d
HETNAM   2 6BW ec-6-ene
FORMUL      6BW    C15 H24

RESIDUE   6BX     29
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  O13  O14
CONECT      C03    4 S02  C04  H1   H2
CONECT      C04    4 C03  O05  C06  H3
CONECT      O05    2 C04  H4
CONECT      C06    4 C04  N07  H5   H6
CONECT      N07    3 C06  C08  C12
CONECT      C08    4 N07  C09  H8   H9
CONECT      C09    4 C08  O10  H10  H11
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  H12  H13
CONECT      C12    4 N07  C11  H14  H15
CONECT      O13    2 S02  H7
CONECT      O14    1 S02
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 O05
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H7     1 O13
END   
HET    6BX             29
HETNAM     6BX (2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic aci
HETNAM   2 6BX d
FORMUL      6BX    C7 H15 N1 O5 S1

RESIDUE   6BY     29
CONECT      O01    2 S02  H16
CONECT      S02    4 O01  C03  O13  O14
CONECT      C03    4 S02  C04  H1   H2
CONECT      C04    4 C03  O05  C06  H3
CONECT      O05    2 C04  H4
CONECT      C06    4 C04  N07  H5   H6
CONECT      N07    3 C06  C08  C12
CONECT      C08    4 N07  C09  H8   H9
CONECT      C09    4 C08  O10  H10  H11
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  H12  H13
CONECT      C12    4 N07  C11  H14  H15
CONECT      O13    1 S02
CONECT      O14    1 S02
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 O05
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 O01
END   
HET    6BY             29
HETNAM     6BY (2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic aci
HETNAM   2 6BY d
FORMUL      6BY    C7 H15 N1 O5 S1

RESIDUE   6BZ     54
CONECT      C14    3 C9   C13  H1
CONECT      C6     3 C7   N5   H2
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C6   N8   H4
CONECT      C9     3 C14  C10  N5
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C14  C12  CL1
CONECT      C3     3 C2   O4   N5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 C3   C1   N8
CONECT      O4     1 C3
CONECT      N5     3 C6   C9   C3
CONECT      N8     2 C7   C2
CONECT      CL1    1 C13
CONECT      C16    3 C12  C17  C25
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  N20  H10
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  N31
CONECT      N22    2 C21  C23
CONECT      C23    3 C18  N22  N24
CONECT      N24    3 C23  C25  C27
CONECT      C25    3 C16  N24  O26
CONECT      O26    1 C25
CONECT      C27    4 N24  C28  H11  H12
CONECT      C28    4 C27  C29  H13  H14
CONECT      C29    4 C28  N30  H15  H16
CONECT      N30    3 C29  H17  H18
CONECT      N31    3 C21  C32  H20
CONECT      C32    4 N31  H21  H22  H23
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N30
CONECT      H18    1 N30
CONECT      H20    1 N31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    6BZ             54
HETNAM     6BZ 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-
HETNAM   2 6BZ 1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-
HETNAM   3 6BZ 7(8H)-one
FORMUL      6BZ    C22 H22 Cl1 N7 O2

RESIDUE   6C0     43
CONECT      CAA    4 OAP  H1   H2   H3
CONECT      OAP    2 CAA  CAR
CONECT      CAR    3 OAP  OAB  CAZ
CONECT      OAB    1 CAR
CONECT      CAZ    3 CAR  CAT  CAY
CONECT      CAT    3 CAZ  OAD  CAK
CONECT      OAD    2 CAT  H4
CONECT      CAK    3 CAT  CAS  H5
CONECT      CAS    3 CAK  OAC  CAW
CONECT      OAC    2 CAS  H6
CONECT      CAW    3 CAS  CL1  CAY
CONECT      CL1    1 CAW
CONECT      CAY    3 CAZ  CAW  CAM
CONECT      CAM    4 CAY  CAL  H7   H8
CONECT      CAL    4 CAM  CAX  H9   H10
CONECT      CAX    3 CAL  NAO  NBA
CONECT      NAO    2 CAX  CAG
CONECT      CAG    3 NAO  CAJ  H11
CONECT      CAJ    3 CAG  NBA  H12
CONECT      NBA    3 CAX  CAJ  CAN
CONECT      CAN    4 NBA  CAV  H13  H14
CONECT      CAV    3 CAN  OAQ  CAI
CONECT      OAQ    2 CAV  CAU
CONECT      CAU    3 OAQ  CL2  CAH
CONECT      CL2    1 CAU
CONECT      CAH    3 CAU  CAI  H15
CONECT      CAI    3 CAV  CAH  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 OAD
CONECT      H5     1 CAK
CONECT      H6     1 OAC
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAG
CONECT      H12    1 CAJ
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAH
CONECT      H16    1 CAI
END   
HET    6C0             43
HETNAM     6C0 methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H
HETNAM   2 6C0 -imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
FORMUL      6C0    C18 H16 Cl2 N2 O5

RESIDUE   6C1     30
CONECT      C4     3 C5   B2   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C14  C16  H6
CONECT      O1     2 B2   H7
CONECT      B2     3 C4   O1   O3
CONECT      O3     2 B2   H8
CONECT      C9     3 C4   C8   O10
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H9   H10
CONECT      C12    3 C13  C11  C18
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  CL   C18
CONECT      CL     1 C16
CONECT      C18    3 C12  C16  H12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 O1
CONECT      H8     1 O3
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C18
END   
HET    6C1             30
HETNAM     6C1 {2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
FORMUL      6C1    C13 H12 B1 Cl1 O3

RESIDUE   6C2     32
CONECT      O4     2 C4   HO4
CONECT      C1     4 O1   O5   C2   H1
CONECT      O1     2 C1   C9
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     3 C5   O6B  O6A
CONECT      O6B    2 C6  HO6B
CONECT      C4     4 O4   C5   C3   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   N2   H2
CONECT      N2     3 C2   C7   H19
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   H20  H21  H22
CONECT      O7     1 C7
CONECT      C9     4 O1   H23  H24  H25
CONECT      O6A    1 C6
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT     HO6B    1 O6B
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H19    1 N2
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      HO4    1 O4
END   
HET    6C2             32
HETSYN     6C2 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduro
HETSYN   2 6C2 nic acid; methyl 2-acetamido-2-deoxy-beta-D-glucosiduro
HETSYN   3 6C2 nic acid; methyl 2-acetamido-2-deoxy-D-glucosiduronic a
HETSYN   4 6C2 cid; methyl 2-acetamido-2-deoxy-glucosiduronic acid
HETNAM     6C2 methyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic 
HETNAM   2 6C2 acid
FORMUL      6C2    C9 H15 N1 O7

RESIDUE   6C3     37
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C8   C15
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   N1   O1
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C7   C10  C14
CONECT      C16    3 C17  C18  H16
CONECT      C19    4 C18 H191 H192 H193
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C1   C9   HN1
CONECT      CL1    1 C4
CONECT      O1     1 C9
CONECT      C17    3 C8   C16  O2
CONECT      O2     2 C17  N2
CONECT      N2     2 O2   C18
CONECT      C18    3 C16  C19  N2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
END   
HET    6C3             37
HETNAM     6C3 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1
HETNAM   2 6C3 H)-ONE
FORMUL      6C3    C19 H13 Cl1 N2 O2

RESIDUE   6C4     35
CONECT      C2     4 C5   C1   C3   H1
CONECT      C4     4 C3   C    H2   H3
CONECT      C5     3 C2   O    N
CONECT      C6     4 C7   N    H4   H5
CONECT      C7     4 C6   C11  C8   H6
CONECT      C9     4 C10  C8   H7   H8
CONECT      C11    4 C7   C10  H9   H10
CONECT      O      1 C5
CONECT      C1     4 C2   C    H11  H12
CONECT      C3     4 C2   C4   H13  H14
CONECT      C      4 C4   C1   H15  H16
CONECT      N      3 C5   C6   H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C8     4 C7   C9   H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 N
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C8
CONECT      H21    1 C8
END   
HET    6C4             35
HETNAM     6C4 N-(cyclopentylmethyl)cyclopentanecarboxamide
FORMUL      6C4    C12 H21 N1 O1

RESIDUE   6C5     34
CONECT      C1     4 N    C    H1   H2
CONECT      C2     4 C3   N    H3   H4
CONECT      C3     4 C2   C    H5   H6
CONECT      C4     3 N1   O    N
CONECT      C5     4 C6   N1   H7   H8
CONECT      C6     4 C5   C7   C10  H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      N1     3 C4   C5   H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C6   C9   H17  H18
CONECT      O      1 C4
CONECT      N      3 C1   C2   C4
CONECT      C      4 C1   C3   H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    6C5             34
HETNAM     6C5 N-(cyclopentylmethyl)pyrrolidine-1-carboxamide
FORMUL      6C5    C11 H20 N2 O1

RESIDUE   6C6     50
CONECT      C65    4 C64  C61  H1   H2
CONECT      C64    4 C65  C63  H3   H4
CONECT      C63    4 C64  C62  H5   H6
CONECT      C62    4 C63  C61  H7   H8
CONECT      C61    4 C65  C62  N6   H9
CONECT      N6     3 C61  C6   H10
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H12
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H13
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H14
CONECT      O2'    2 C2'  H15
CONECT      C3'    4 C2'  O3'  C4'  H16
CONECT      O3'    2 C3'  H17
CONECT      C4'    4 O4'  C3'  C5'  H18
CONECT      C5'    4 C4'  O5'  H19  H20
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  OA2  OA3  OA1
CONECT      OA2    2 PA   H21
CONECT      OA3    1 PA
CONECT      OA1    2 PA   H22
CONECT      H1     1 C65
CONECT      H2     1 C65
CONECT      H3     1 C64
CONECT      H4     1 C64
CONECT      H5     1 C63
CONECT      H6     1 C63
CONECT      H7     1 C62
CONECT      H8     1 C62
CONECT      H9     1 C61
CONECT      H10    1 N6
CONECT      H11    1 C2
CONECT      H12    1 C8
CONECT      H13    1 C1'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      H18    1 C4'
CONECT      H19    1 C5'
CONECT      H20    1 C5'
xxCONECT      H21    1 OA2
xxCONECT      H22    1 OA1
END   
HET    6C6             50
HETNAM     6C6  N-cyclopentyladenosine 5'-(dihydrogen phosphate)
FORMUL      6C6    C15 H22 N5 O7 P1

RESIDUE   6C7     26
CONECT      O4     2 P1   H1
CONECT      P1     4 O4   O6   O5   O2
CONECT      O6     2 P1   H2
CONECT      O5     1 P1
CONECT      O2     2 P1   P3
CONECT      P3     4 O2   O8   O7   S9
CONECT      O8     2 P3   H3
CONECT      O7     1 P3
CONECT      S9     2 P3   C10
CONECT      C10    4 S9   C11 H102 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H133 H132
CONECT      C14    4 C12 H143 H141 H142
xxCONECT      H1     1 O4
xxCONECT      H2     1 O6
xxCONECT      H3     1 O8
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    6C7             26
HETSYN     6C7 DMASPP; DMAPP; DMADP; Dimethylallyl pyrophosphate; dime
HETSYN   2 6C7 thylallyl diphosphate;  isoprenyl pyrophosphate
HETNAM     6C7 S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate
FORMUL      6C7    C5 H12 O6 P2 S1

RESIDUE   6C8     27
CONECT      O1     1 C6
CONECT      C6     3 O1   N    C5
CONECT      N      3 C6   C10  C7
CONECT      C10    4 N    C9   H1   H2
CONECT      C9     4 C10  C8   H3   H4
CONECT      C8     4 C9   C7   H5   H6
CONECT      C7     4 N    C8   H7   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   C    C2
CONECT      C      3 C3   C1   H11
CONECT      C2     3 C3   O    H12
CONECT      O      2 C2   C1
CONECT      C1     3 C    O    H13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C
CONECT      H12    1 C2
CONECT      H13    1 C1
END   
HET    6C8             27
HETNAM     6C8 (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
FORMUL      6C8    C11 H13 N1 O2

RESIDUE   6C9     32
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   N
CONECT      N1     3 C5   C9   C6
CONECT      C9     4 N1   C8   H1   H13
CONECT      C8     4 C9   C7   H2   H14
CONECT      C7     4 C8   C6   H3   H15
CONECT      C6     4 N1   C7   H4   H16
CONECT      N      3 C5   C4   H5
CONECT      C4     4 N    C1   H6   H7
CONECT      C1     4 C4   C2   C    H8
CONECT      C2     4 C1   O    H9   H10
CONECT      O      2 C2   C3
CONECT      C3     4 O    C    H11  H17
CONECT      C      4 C1   C3   H12  H18
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 N
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C6
CONECT      H17    1 C3
CONECT      H18    1 C
END   
HET    6C9             32
HETNAM     6C9 N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
FORMUL      6C9    C10 H18 N2 O2

RESIDUE   6CA     70
CONECT      O35    1 C33
CONECT      C33    3 O35  O34  C32
CONECT      O34    2 C33  H34
CONECT      C32    3 C33  C36  C31
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C31  H39
CONECT      C31    3 C32  C39  N30
CONECT      N30    3 C31  C27  H30
CONECT      C27    3 N30  C28  C26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  O23
CONECT      O23    2 C24  C22
CONECT      C22    4 O23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C11
CONECT      C11    3 O16  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C5
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O14  O15
CONECT      O14    2 C1   H14
CONECT      O15    1 C1
CONECT      H34    1 O34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H30    1 N30
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 O14
END   
HET    6CA             70
HETNAM     6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPH
HETNAM   2 6CA ENYL-4-CARBOXYLIC ACID
FORMUL      6CA    C32 H31 N1 O6

RESIDUE   6CB     50
CONECT      C1     3 C2   N1   C
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C6   C4
CONECT      C11    3 C12  O    N3
CONECT      C12    3 C11  C16  N4
CONECT      C13    3 C14  C17  N4
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C12  C15  N5
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C17  C21  F
CONECT      F      1 C22
CONECT      N4     2 C12  C13
CONECT      N5     3 C16  H13  H14
CONECT      O      1 C11
CONECT      N3     3 C11  C10  H10
CONECT      C10    3 N3   C9   C6
CONECT      C9     3 C10  N2   H9
CONECT      N2     2 C9   C8
CONECT      C8     3 N2   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C3   C10  C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N    N1
CONECT      N      3 C5   H6   H5
CONECT      N1     2 C1   C5
CONECT      C      4 C1   H1   H    H2
CONECT      H3     1 C2
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H13    1 N5
CONECT      H14    1 N5
CONECT      H10    1 N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 N
CONECT      H5     1 N
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H2     1 C
END   
HET    6CB             50
HETNAM     6CB 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(
HETNAM   2 6CB 2-fluorophenyl)pyridine-2-carboxamide
FORMUL      6CB    C23 H19 F1 N6 O1

RESIDUE   6CC     25
CONECT      C13    3 C12  S14  H1
CONECT      CL1    1 C5
CONECT      C5     3 CL1  C6   C4
CONECT      C6     3 C5   S7   C2
CONECT      S7     4 C6   O9   O10  N8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      N8     3 S7   H2   H3
CONECT      C2     3 C6   C1   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C1   H6
CONECT      C1     3 C2   C3   C12
CONECT      C12    3 C13  C1   N16
CONECT      N16    2 C12  C15
CONECT      C15    3 N16  N17  S14
CONECT      N17    3 C15  H7   H8
CONECT      S14    2 C13  C15
CONECT      H1     1 C13
CONECT      H2     1 N8
CONECT      H3     1 N8
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 N17
CONECT      H8     1 N17
END   
HET    6CC             25
HETNAM     6CC 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonam
HETNAM   2 6CC ide
FORMUL      6CC    C9 H8 Cl1 N3 O2 S2

RESIDUE   6CD     50
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  C10  H4
CONECT      N03    3 C02  C04  H5
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C10
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  N09  C11
CONECT      N09    3 C08  C10  H7
CONECT      C10    3 C02  C06  N09
CONECT      C11    3 C08  C12  C27
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  H11  H12  H13
CONECT      C20    3 N18  N21  N26
CONECT      N21    3 C20  C22  H14
CONECT      C22    4 N21  C23  C24  C25
CONECT      C23    4 C22  H15  H16  H17
CONECT      C24    4 C22  H18  H19  H20
CONECT      C25    4 C22  H21  H22  H23
CONECT      N26    2 C20  C27
CONECT      C27    3 C11  C15  N26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 N03
CONECT      H6     1 C07
CONECT      H7     1 N09
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    6CD             50
HETNAM     6CD 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4
HETNAM   2 6CD ,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3
HETNAM   3 6CD H)-one
FORMUL      6CD    C20 H23 N5 O2

RESIDUE   6CE     59
CONECT      C8     4 C7   C9   O23  H1
CONECT      C5     4 C6   S4   H2   H3
CONECT      C6     4 C5   C7   O10  H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C4     3 C3   C22  C24
CONECT      NE2    3 P1   C1   H7
CONECT      P1     4 NE2  O2   O3   S4
CONECT      O2     2 P1   H8
CONECT      O3     1 P1
CONECT      S4     2 C5   P1
CONECT      C7     4 C8   C6   O22  H9
CONECT      C9     4 C8   O10  N11  H10
CONECT      O10    2 C6   C9
CONECT      N11    3 C9   C12  C15
CONECT      C12    3 N11  N13  H11
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 N11  C14  N16
CONECT      N16    3 C15  C17  H12
CONECT      C17    3 N16  N18  N20
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  O21
CONECT      N20    3 C17  H13  H14
CONECT      O21    1 C19
CONECT      O22    2 C7   H15
CONECT      O23    2 C8   H16
CONECT      C1     4 C2   NE2  H17  H18
CONECT      C3     3 C2   C4   C13
CONECT      C13    3 C3   N23  H19
CONECT      C22    3 C4   N23  C27
CONECT      N23    3 C13  C22  H20
CONECT      C24    3 C4   C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C22  C26  H24
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 NE2
xxCONECT      H8     1 O2
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 N20
CONECT      H14    1 N20
CONECT      H15    1 O22
CONECT      H16    1 O23
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C13
CONECT      H20    1 N23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C27
END   
HET    6CE             59
HETSYN     6CE TrpGMPS
HETNAM     6CE 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phospho
HETNAM   2 6CE ryl]-5'-thioguanosine
FORMUL      6CE    C20 H24 N7 O6 P1 S1

RESIDUE   6CF     46
CONECT      N1     3 C2   C6   C1'
CONECT      P1     4 O1A  O2A  C3A  O5'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      P2     4 O1B  O2B  C3A  O3B
CONECT      N3     2 C2   C4
CONECT      P3     4 O1G  O2G  O3B  O3G
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    2 P1  HO1A
CONECT      O1B    1 P2
CONECT      O1G    2 P3  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      F2A    1 C3A
CONECT      O2A    1 P1
CONECT      O2B    2 P2  HO2B
CONECT      O2G    2 P3  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 P1   P2   F1A  F2A
CONECT      O3B    2 P2   P3
CONECT      O3G    1 P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    6CF             46
HETNAM     6CF 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p
HETNAM   2 6CF hosphoryl]methyl}(hydroxy)phosphoryl]cytidine
FORMUL      6CF    C10 H16 F2 N3 O12 P3

RESIDUE   6CG     38
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   H1   H2
CONECT      N3     3 C2   C4   H3
CONECT      C8     3 N7   N9   H4
CONECT      C1'    4 N9   O4'  C2'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C4'    4 C3'  C5'  O4'  H7
CONECT      C5'    4 C4'  S5'  H8   H9
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  O2'  H10
CONECT      O2'    2 C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      S5'    2 C5'  P
CONECT      P      4 S5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H13
CONECT      O3P    2 P    H14
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C3'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 O3'
xxCONECT      H13    1 O2P
xxCONECT      H14    1 O3P
END   
HET    6CG             38
HETSYN     6CG TrpGMPS hydrolysis product
HETNAM     6CG 5'-S-phosphono-5'-thioguanosine
FORMUL      6CG    C10 H14 N5 O7 P1 S1

RESIDUE   6CH     62
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  CAM  H4   H5
CONECT      CAM    4 CAN  NAL  H6   H7
CONECT      NAL    3 CAM  CAK  H8
CONECT      CAK    3 NAL  OAP  OAJ
CONECT      OAP    1 CAK
CONECT      OAJ    2 CAK  CAI
CONECT      CAI    4 OAJ  CAA  H9   H10
CONECT      CAA    4 CAI  CAB  NAC  H11
CONECT      CAB    4 CAA  CAH  H12  H13
CONECT      CAH    4 CAB  CAG  CAE  H14
CONECT      CAG    4 CAH  CAF  H15  H16
CONECT      CAF    4 CAG  NAC  H17  H18
CONECT      NAC    3 CAA  CAF  CAD
CONECT      CAD    4 NAC  CAE  H20  H21
CONECT      CAE    4 CAH  CAD  CAS  H22
CONECT      CAS    3 CAE  CAR  NAT
CONECT      CAR    3 CAS  CAQ  H23
CONECT      NAT    3 CAS  CAU  NAV
CONECT      CAU    4 NAT  H24  H25  H26
CONECT      NAV    2 NAT  CAQ
CONECT      CAQ    3 CAR  NAV  CBB
CONECT      CBB    3 CAQ  CBA  CBC
CONECT      CBA    3 CBB  CAZ  H27
CONECT      CAZ    3 CBA  CAW  H28
CONECT      CAW    3 CAZ  OAX  CBD
CONECT      OAX    2 CAW  CAY
CONECT      CAY    4 OAX  H29  H30  H31
CONECT      CBD    3 CAW  CBC  H32
CONECT      CBC    3 CBB  CBD  H33
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 NAL
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAA
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAH
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 CAF
CONECT      H18    1 CAF
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAE
CONECT      H23    1 CAR
CONECT      H24    1 CAU
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CBA
CONECT      H28    1 CAZ
CONECT      H29    1 CAY
CONECT      H30    1 CAY
CONECT      H31    1 CAY
CONECT      H32    1 CBD
CONECT      H33    1 CBC
END   
HET    6CH             62
HETNAM     6CH [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-met
HETNAM   2 6CH hyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl 
HETNAM   3 6CH ~{N}-propylcarbamate
FORMUL      6CH    C23 H32 N4 O3

RESIDUE   6CJ     72
CONECT      O3     2 C8   C9
CONECT      C4     3 N1   S    C3
CONECT      C5     3 C6   C16  S
CONECT      O4     1 C17
CONECT      C6     3 C5   C7   H1
CONECT      N1     3 C4   C17  C16
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 O3   C7   C15
CONECT      C9     4 O3   C10  C14  H3
CONECT      O5     2 C30  H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C9   C13  H13  H14
CONECT      C15    3 C8   C16  H15
CONECT      C17    3 O4   N1   C18
CONECT      C16    3 C5   N1   C15
CONECT      S      2 C4   C5
CONECT      C18    3 C17  C20  C19
CONECT      C20    3 C18  C25  C21
CONECT      C25    3 C20  C24  H16
CONECT      C24    3 C25  C23  H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C23  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C19    3 C18  C3   H21
CONECT      C3     3 C4   C19  C2
CONECT      C2     3 C3   O2   N
CONECT      O2     1 C2
CONECT      N      3 C2   C1   H23
CONECT      C1     4 N    C    C26  H24
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H25
CONECT      O      1 C
CONECT      C26    4 C1   C27  H26  H27
CONECT      C27    3 C26  C32  C28
CONECT      C32    3 C27  C31  H28
CONECT      C31    3 C32  C30  H29
CONECT      C30    3 O5   C31  C29
CONECT      C29    3 C30  C28  H30
CONECT      C28    3 C27  C29  H31
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 O5
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C19
CONECT      H23    1 N
CONECT      H24    1 C1
CONECT      H25    1 O1
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C32
CONECT      H29    1 C31
CONECT      H30    1 C29
CONECT      H31    1 C28
END   
HET    6CJ             72
HETNAM     6CJ N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,
HETNAM   2 6CJ 3]benzothiazole-4-carbonyl]-L-tyrosine
FORMUL      6CJ    C33 H30 N2 O6 S1

RESIDUE   6CK     63
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N11
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  C08
CONECT      N05    3 C04  C06  C12
CONECT      C06    3 N05  N07  H3
CONECT      N07    2 C06  C08
CONECT      C08    3 C04  N07  C09
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C02  C09  H4
CONECT      C12    4 N05  O13  C40  H5
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  C38  H6
CONECT      C15    4 C14  O16  H7   H8
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    1 P17
CONECT      O19    2 P17  H9
CONECT      O20    2 P17  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H10
CONECT      O23    1 P21
CONECT      O24    2 P21  C25
CONECT      C25    4 O24  O26  C32  H11
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  C34  H12
CONECT      C28    4 C27  O29  C30  H13
CONECT      O29    2 C28  H14
CONECT      C30    4 C28  O31  C32  H15
CONECT      O31    2 C30  H16
CONECT      C32    4 C25  C30  O33  H17
CONECT      O33    2 C32  H18
CONECT      C34    4 C27  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      C38    4 C14  O39  C40  H19
CONECT      O39    2 C38  H20
CONECT      C40    4 C12  C38  O41  H21
CONECT      O41    2 C40  H22
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C06
CONECT      H4     1 N11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
xxCONECT      H9     1 O19
xxCONECT      H10    1 O22
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 O29
CONECT      H15    1 C30
CONECT      H16    1 O31
CONECT      H17    1 C32
CONECT      H18    1 O33
CONECT      H19    1 C38
CONECT      H20    1 O39
CONECT      H21    1 C40
CONECT      H22    1 O41
END   
HET    6CK             63
HETNAM     6CK [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-
HETNAM   2 6CK yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,
HETNAM   3 6CK 5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2
HETNAM   4 6CK H-pyran-2-yl dihydrogen diphosphate (non-preferred name
HETNAM   5 6CK )
FORMUL      6CK    C16 H22 F3 N5 O15 P2

RESIDUE   6CL     28
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   NZ   HE
CONECT      CZ     3 CE   OH1  OH2
CONECT      OH1    1 CZ
CONECT      OH2    2 CZ   HH2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 CE
CONECT      HH2    1 OH2
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HXT    1 OXT
END   
HET    6CL             28
HETNAM     6CL 6-CARBOXYLYSINE
FORMUL      6CL    C7 H15 N2 O4 1+

RESIDUE   6CM     75
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    6CM             75
HETSYN     6CM C6-CERAMIDE; N-HEXANOYL-D-ERYTHRO-SPHINGOSINE; (2S,3R,4
HETSYN   2 6CM E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2-
HETSYN   3 6CM HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     6CM N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE
FORMUL      6CM    C24 H47 N O3

RESIDUE   6CN     35
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C7     2 C6   N8
CONECT      N8     1 C7
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    6CN             35
HETNAM     6CN 6-cyanouridine 5'-phosphate
FORMUL      6CN    C10 H12 N3 O9 P1

RESIDUE   6CO     86
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      CAB    3 C3B  CBB  H4
CONECT      CAC    3 C3C  CBC  H5
CONECT      C2     3 C1   C3   H6
CONECT      CAA    4 C2A  CBA  H7   H8
CONECT      O2D    2 CGD  H9
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    1 CGD
CONECT      CBD    4 CGD  CAD  H10  H11
CONECT      CAD    4 CBD  C3D  H12  H13
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H14  H15  H16
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  H17
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  H18
CONECT      NB     3 FE   C4B  C1B
CONECT      C4B    3 NB   C3B  CHC
CONECT      C3B    3 CAB  C4B  C2B
CONECT      CBB    3 CAB  H19  H20
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B  H21  H22  H23
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  C4A  H24
CONECT      NC     3 FE   C4C  C1C
CONECT      C4C    3 CHD  NC   C3C
CONECT      C3C    3 CAC  C4C  C2C
CONECT      CBC    3 CAC  H25  H26
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C  H27  H28  H29
CONECT      C1C    3 NC   C2C  CHC
CONECT      CHC    3 C4B  C1C  H30
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A  H31  H32  H33
CONECT      C2A    3 CAA  C1A  C3A
CONECT      CBA    4 CAA  CGA  H34  H35
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H36
CONECT      O2A    1 CGA
CONECT      C1     3 C6   C2   FE
CONECT      C3     3 C4   C2   H37
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 C2
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 O2D
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CMD
CONECT      H15    1 CMD
CONECT      H16    1 CMD
CONECT      H17    1 CHA
CONECT      H18    1 CHD
CONECT      H19    1 CBB
CONECT      H20    1 CBB
CONECT      H21    1 CMB
CONECT      H22    1 CMB
CONECT      H23    1 CMB
CONECT      H24    1 CHB
CONECT      H25    1 CBC
CONECT      H26    1 CBC
CONECT      H27    1 CMC
CONECT      H28    1 CMC
CONECT      H29    1 CMC
CONECT      H30    1 CHC
CONECT      H31    1 CMA
CONECT      H32    1 CMA
CONECT      H33    1 CMA
CONECT      H34    1 CBA
CONECT      H35    1 CBA
CONECT      H36    1 O1A
CONECT      H37    1 C3
END   
HET    6CO             86
HETNAM     6CO [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,
HETNAM   2 6CO 18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(
HETNAM   3 6CO 2-)](phenyl)iron
FORMUL      6CO    C40 H37 Fe1 N4 O4

RESIDUE   6CP     45
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C8   C5   H7
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      CL1    1 C19
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 N7
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    6CP             45
HETNAM     6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
FORMUL      6CP    C18 H20 Cl1 N5 O1

RESIDUE   6CQ     89
CONECT      C1     3 C2   C6   FE
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C3   H5   H6   H7
CONECT      O2D    1 CGD
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    2 CGD  H8
CONECT      CBD    4 CGD  CAD  H9   H10
CONECT      CAD    4 CBD  C3D  H11  H12
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H13  H14  H15
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  H16
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  H17
CONECT      NB     3 FE   C4B  C1B
CONECT      C4B    3 NB   C3B  CHC
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  H18
CONECT      CBB    3 CAB  H19  H20
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B  H21  H22  H23
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  C4A  H24
CONECT      NC     3 FE   C4C  C1C
CONECT      C4C    3 CHD  NC   C3C
CONECT      C3C    3 C4C  CAC  C2C
CONECT      CAC    3 C3C  CBC  H25
CONECT      CBC    3 CAC  H26  H27
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C  H28  H29  H30
CONECT      C1C    3 NC   C2C  CHC
CONECT      CHC    3 C4B  C1C  H31
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A  H32  H33  H34
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA  H35  H36
CONECT      CBA    4 CAA  CGA  H37  H38
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H39
CONECT      O2A    1 CGA
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 O1D
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CMD
CONECT      H14    1 CMD
CONECT      H15    1 CMD
CONECT      H16    1 CHA
CONECT      H17    1 CHD
CONECT      H18    1 CAB
CONECT      H19    1 CBB
CONECT      H20    1 CBB
CONECT      H21    1 CMB
CONECT      H22    1 CMB
CONECT      H23    1 CMB
CONECT      H24    1 CHB
CONECT      H25    1 CAC
CONECT      H26    1 CBC
CONECT      H27    1 CBC
CONECT      H28    1 CMC
CONECT      H29    1 CMC
CONECT      H30    1 CMC
CONECT      H31    1 CHC
CONECT      H32    1 CMA
CONECT      H33    1 CMA
CONECT      H34    1 CMA
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CBA
CONECT      H38    1 CBA
CONECT      H39    1 O1A
END   
HET    6CQ             89
HETNAM     6CQ [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,
HETNAM   2 6CQ 18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(
HETNAM   3 6CQ 2-)](3-methylphenyl)iron
FORMUL      6CQ    C41 H39 Fe1 N4 O4

RESIDUE   6CR     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N20
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   CL1
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      CL1    1 C6
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N20    3 C2  HN20 HN2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    6CR             32
HETNAM     6CR 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine
FORMUL      6CR    C10 H12 Cl1 N5 O4

RESIDUE   6CS     21
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      2 CA   CAI
CONECT      CAI    3 N    CAA  NAG
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      NAG    3 CAI  CG2  HN
CONECT      CG2    4 NAG  CB  HG21 HG22
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      OG1    2 CB  HOG1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 NAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
END   
HET    6CS             21
HETNAM     6CS (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE
HETNAM   2 6CS -4-CARBOXYLIC ACID
FORMUL      6CS    C6 H10 N2 O3

RESIDUE   6CT     41
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HO1P
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  C'   H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  N1   C'   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C'     4 C4'  C1'  CM'  H'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
xxCONECT     HO1P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H'     1 C'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6CT             41
HETNAM     6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMIN
HETNAM   2 6CT YL-CYCLOPENTYLMETHYL]ESTER GROUP
FORMUL      6CT    C12 H19 N2 O7 P1

RESIDUE   6CU     49
CONECT      CAA    4 CAF  H1   H2   H3
CONECT      CAF    4 CAA  CAW  H4   H5
CONECT      CAW    4 CAF  CAD  CAL  CAT
CONECT      CAD    4 CAW  H6   H7   H8
CONECT      CAL    4 CAW  CAK  H9   H10
CONECT      CAK    4 CAL  CAS  H11  H12
CONECT      CAS    4 CAK  CAV  CAU  H13
CONECT      CAV    4 CAS  CAB  CAC  CAO
CONECT      CAB    4 CAV  H14  H15  H16
CONECT      CAC    4 CAV  H17  H18  H19
CONECT      CAO    3 CAV  NAM  CAP
CONECT      NAM    3 CAO  CAQ  H20
CONECT      CAQ    3 NAM  CAI  CAR
CONECT      CAI    3 CAQ  CAG  H21
CONECT      CAG    3 CAI  CAH  H22
CONECT      CAH    3 CAG  CAJ  H23
CONECT      CAJ    3 CAH  CAR  H24
CONECT      CAR    3 CAQ  CAJ  CAP
CONECT      CAP    3 CAO  CAR  CAU
CONECT      CAU    4 CAS  CAP  CAT  H25
CONECT      CAT    4 CAW  CAU  NAN  H26
CONECT      NAN    2 CAT  CAE
CONECT      CAE    1 NAN
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAS
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 NAM
CONECT      H21    1 CAI
CONECT      H22    1 CAG
CONECT      H23    1 CAH
CONECT      H24    1 CAJ
CONECT      H25    1 CAU
CONECT      H26    1 CAT
END   
HET    6CU             49
HETSYN     6CU 12-epi-fischerindole U
HETNAM     6CU (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5
HETNAM   2 6CU ,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole
FORMUL      6CU    C21 H26 N2

RESIDUE   6CV     23
CONECT      BR     1 CE2
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H7
CONECT      CE1    3 CD1  CZ   H8
CONECT      CZ     3 CE1  CE2  H9
CONECT      CE2    3 BR   CZ   CD2
CONECT      CD2    3 CG   CE2  H10
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H7     1 CD1
CONECT      H8     1 CE1
CONECT      H9     1 CZ
CONECT      H10    1 CD2
CONECT      HXT    1 OXT
END   
HET    6CV             23
HETNAM     6CV 3-bromo-L-phenylalanine
FORMUL      6CV    C9 H10 Br1 N1 O2

RESIDUE   6CW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CLL  CZ3
CONECT      CLL    1 CH2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    6CW             27
HETNAM     6CW 6-CHLORO-L-TRYPTOPHAN
FORMUL      6CW    C11 H11 Cl1 N2 O2

RESIDUE   6CX     57
CONECT      C2     3 N3   N1   H21
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H81
CONECT      N9     3 C4   C8   C1'
CONECT      C10    4 ND   C51 H102 H101
CONECT      ND     3 C10  CG   C5'
CONECT      CG     4 ND   CB   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H3
CONECT      N      3 CA   H2   H
CONECT      C5'    4 ND   C4' H5'2 H5'1
CONECT      C4'    4 C5'  C3'  O4' H4'1
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' H2'2
CONECT      C1'    4 N9   C2'  O4' H1'1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      O4'    2 C4'  C1'
CONECT      O3'    2 C3' H3'2
CONECT      C51    3 C10  C52  N55
CONECT      C52    3 C51  N53 H521
CONECT      N53    3 C52  C54 H531
CONECT      C54    3 N53  N55 H541
CONECT      N55    2 C51  C54
CONECT      H21    1 C2
CONECT      H81    1 C8
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H3     1 OXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT     H4'1    1 C4'
CONECT     H3'1    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 O2'
CONECT     H1'1    1 C1'
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT     H3'2    1 O3'
CONECT     H521    1 C52
CONECT     H531    1 N53
CONECT     H541    1 C54
END   
HET    6CX             57
HETNAM     6CX 5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)me
HETNAM   2 6CX thyl]amino}-5'-deoxyadenosine
FORMUL      6CX    C18 H25 N9 O5

RESIDUE   6CY     61
CONECT      C2     4 N1   C5   H1   H2
CONECT      C41    3 C42  C47  C36
CONECT      C42    3 C41  N44  H3
CONECT      C45    3 C46  N44  O51
CONECT      C46    3 C45  C47  C49
CONECT      C47    3 C41  C46  H4
CONECT      C49    2 C46  N50
CONECT      C52    4 O51  H5   H6   H7
CONECT      C56    3 C58  N1   O57
CONECT      C58    4 C56  H8   H9   H10
CONECT      C12    4 N1   C9   H11  H12
CONECT      C15    3 C17  N8   O16
CONECT      C17    3 C15  C18  C25
CONECT      C18    3 C17  C20  H13
CONECT      C20    3 C18  C21  C27
CONECT      C21    3 C20  C23  H14
CONECT      C23    3 C21  C25  H15
CONECT      C25    3 C17  C23  H16
CONECT      C27    3 C20  N28  C33
CONECT      C29    3 N28  N31  H17
CONECT      N1     3 C2   C56  C12
CONECT      C5     4 C2   N8   H18  H19
CONECT      N8     3 C15  C5   C9
CONECT      C9     4 C12  N8   H20  H21
CONECT      O16    1 C15
CONECT      N28    2 C27  C29
CONECT      N31    2 C29  C32
CONECT      C32    3 N31  C33  C39
CONECT      C33    3 C27  C32  C34
CONECT      C34    3 C33  C36  H22
CONECT      C36    3 C41  C34  C37
CONECT      C37    3 C36  C39  H23
CONECT      C39    3 C32  C37  H24
CONECT      N44    2 C42  C45
CONECT      N50    1 C49
CONECT      O51    2 C45  C52
CONECT      O57    1 C56
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C42
CONECT      H4     1 C47
CONECT      H5     1 C52
CONECT      H6     1 C52
CONECT      H7     1 C52
CONECT      H8     1 C58
CONECT      H9     1 C58
CONECT      H10    1 C58
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C18
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C29
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C34
CONECT      H23    1 C37
CONECT      H24    1 C39
END   
HET    6CY             61
HETNAM     6CY 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazoli
HETNAM   2 6CY n-6-yl}-2-methoxypyridine-3-carbonitrile
FORMUL      6CY    C28 H24 N6 O3

RESIDUE   6CZ     61
CONECT      N1     2 C3   C5
CONECT      C1     3 C2   N2   N5
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 N1   N2   H1
CONECT      C4     3 N5   N6   H2
CONECT      C5     3 N1   C2   N7
CONECT      N2     2 C1   C3
CONECT      O1     1 C6
CONECT      C6     3 O1   C7   O5
CONECT      C7     4 C6   N3   C8   H3
CONECT      N3     3 C7   H4   H5
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   N4   H9   H10
CONECT      N4     3 C9   C10  C15
CONECT      C10    4 N4   C11  H12  H13
CONECT      C11    4 C10  O2   C14  H14
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   C13  N5   H15
CONECT      C13    4 C12  O3   C14  H16
CONECT      O3     2 C13  H17
CONECT      C14    4 C11  C13  O4   H18
CONECT      O4     2 C14  H19
CONECT      N5     3 C1   C4   C12
CONECT      N6     2 C2   C4
CONECT      N7     3 C5   H20  H21
CONECT      O5     2 C6   H22
CONECT      C15    4 N4   C16  H23  H24
CONECT      C16    3 C15  C17  O6
CONECT      C17    3 C16  O7   O8
CONECT      O6     1 C16
CONECT      O7     2 C17  C18
CONECT      O8     1 C17
CONECT      C18    4 O7   C19  H25  H26
CONECT      C19    4 C18  H27  H28  H29
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 O3
CONECT      H18    1 C14
CONECT      H19    1 O4
CONECT      H20    1 N7
CONECT      H21    1 N7
CONECT      H22    1 O5
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
END   
HET    6CZ             61
HETNAM     6CZ 5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopr
HETNAM   2 6CZ opyl)amino}-5'-deoxyadenosine
FORMUL      6CZ    C19 H27 N7 O8

RESIDUE   6D0     55
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O6
CONECT      C2     4 C1   N1   C3   H1
CONECT      N1     3 C2   H2   H3
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   N2   H7   H8
CONECT      N2     3 C4   C5   C15
CONECT      C5     4 N2   C6   H10  H11
CONECT      C6     4 C5   O2   C9   H12
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   N3   H13
CONECT      C8     4 C7   O3   C9   H14
CONECT      O3     2 C8   H15
CONECT      C9     4 C6   C8   O4   H16
CONECT      O4     2 C9   H17
CONECT      N3     3 C7   C10  C13
CONECT      C10    3 N3   N4   H18
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   C12  C13
CONECT      C12    3 C11  N5   N7
CONECT      N5     3 C12  H19  H20
CONECT      C13    3 N3   C11  N6
CONECT      N6     2 C13  C14
CONECT      C14    3 N6   N7   H21
CONECT      N7     2 C12  C14
CONECT      C15    4 N2   C16  H22  H23
CONECT      C16    3 C15  C17  O5
CONECT      C17    4 C16  BR1  H24  H25
CONECT      O5     1 C16
CONECT      BR1    1 C17
CONECT      O6     2 C1   H26
CONECT      H1     1 C2
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 O3
CONECT      H16    1 C9
CONECT      H17    1 O4
CONECT      H18    1 C10
CONECT      H19    1 N5
CONECT      H20    1 N5
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 O6
END   
HET    6D0             55
HETNAM     6D0 5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)
HETNAM   2 6D0 amino}-5'-deoxyadenosine
FORMUL      6D0    C17 H24 Br1 N7 O6

RESIDUE   6D1     53
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C2   C16  H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   N2   H7   H8
CONECT      N2     3 C3   C4   C6
CONECT      C4     4 N2   C5   H10  H11
CONECT      C5     4 C4   CL1  H12  H13
CONECT      CL1    1 C5
CONECT      C6     4 N2   C7   H14  H15
CONECT      C7     4 C6   O1   C10  H16
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C9   N3   H17
CONECT      C9     4 C8   O2   C10  H18
CONECT      O2     2 C9   H19
CONECT      C10    4 C7   C9   O3   H20
CONECT      O3     2 C10  H21
CONECT      N3     3 C8   C11  C15
CONECT      C11    3 N3   N4   H22
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   C13  C15
CONECT      C13    3 C12  N5   N6
CONECT      N5     3 C13  H23  H24
CONECT      N6     2 C13  C14
CONECT      C14    3 N6   N7   H25
CONECT      N7     2 C14  C15
CONECT      C15    3 N3   C12  N7
CONECT      C16    3 C1   O4   O5
CONECT      O4     2 C16  H26
CONECT      O5     1 C16
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 O2
CONECT      H20    1 C10
CONECT      H21    1 O3
CONECT      H22    1 C11
CONECT      H23    1 N5
CONECT      H24    1 N5
CONECT      H25    1 C14
CONECT      H26    1 O4
END   
HET    6D1             53
HETNAM     6D1 5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}
HETNAM   2 6D1 -5'-deoxyadenosine
FORMUL      6D1    C16 H24 Cl1 N7 O5

RESIDUE   6D2     63
CONECT      C11    4 C10  C12 H112 H111
CONECT      C10    4 C11  ND  H102 H101
CONECT      C2     3 N1   N3   H21
CONECT      C6     3 C5   N6   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      C14    3 N10  N11  N12
CONECT      C12    4 C11  N12 H122 H121
CONECT      C8     3 N9   N7   H81
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      ND     3 C10  CG   C5'
CONECT      CG     4 ND   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4' H4'1
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' H2'2
CONECT      C1'    4 C2'  N9   O4' H1'1
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      O4'    2 C4'  C1'
CONECT      O3'    2 C3' H3'2
CONECT      N10    2 C14 H104
CONECT      N11    3 C14 H113  H4
CONECT      N12    3 C14  C12 H123
CONECT      OXT    2 C    H5
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H21    1 C2
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H81    1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H3'1    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 O2'
CONECT     H1'1    1 C1'
CONECT     H3'2    1 O3'
CONECT     H104    1 N10
CONECT     H113    1 N11
CONECT      H4     1 N11
CONECT     H123    1 N12
CONECT      H5     1 OXT
END   
HET    6D2             63
HETNAM     6D2 5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopro
HETNAM   2 6D2 pyl)amino}-5'-deoxyadenosine
FORMUL      6D2    C18 H30 N10 O5

RESIDUE   6D3     73
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O5
CONECT      C2     4 C1   N1   C3   H1
CONECT      N1     3 C2   H2   H3
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   N2   H7   H8
CONECT      N2     3 C4   C5   C15
CONECT      C5     4 N2   C6   H10  H11
CONECT      C6     4 C5   O2   C9   H12
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   N3   H13
CONECT      C8     4 C7   O3   C9   H14
CONECT      O3     2 C8   H15
CONECT      C9     4 C6   C8   O4   H16
CONECT      O4     2 C9   H17
CONECT      N3     3 C7   C10  C13
CONECT      C10    3 N3   N4   H18
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   C12  C13
CONECT      C12    3 C11  N5   N7
CONECT      N5     3 C12  H19  H20
CONECT      C13    3 N3   C11  N6
CONECT      N6     2 C13  C14
CONECT      C14    3 N6   N7   H21
CONECT      N7     2 C12  C14
CONECT      O5     2 C1   H22
CONECT      C15    4 N2   C16  H23  H24
CONECT      C16    4 C15  C17  H25  H26
CONECT      C17    4 C16  N8   H27  H28
CONECT      N8     3 C17  C18  N10
CONECT      C18    3 N8   C19  H29
CONECT      C19    3 C18  N9   C20
CONECT      N9     2 C19  N10
CONECT      N10    2 N8   N9
CONECT      C20    4 C19  C21  H30  H31
CONECT      C21    4 C20  N11  C22  H32
CONECT      N11    3 C21  H33  H34
CONECT      C22    3 C21  O6   O7
CONECT      O6     1 C22
CONECT      O7     2 C22  H36
CONECT      H1     1 C2
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 O3
CONECT      H16    1 C9
CONECT      H17    1 O4
CONECT      H18    1 C10
CONECT      H19    1 N5
CONECT      H20    1 N5
CONECT      H21    1 C14
CONECT      H22    1 O5
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 N11
CONECT      H34    1 N11
CONECT      H36    1 O7
END   
HET    6D3             73
HETNAM     6D3 (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-
HETNAM   2 6D3 1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H
HETNAM   3 6D3 -purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}a
HETNAM   4 6D3 mino]butanoic acid (non-preferred name)
FORMUL      6D3    C22 H33 N11 O7

RESIDUE   6D4     59
CONECT      C16    4 C15  N08  H23  H24
CONECT      C15    4 C16  N06  H22  H21
CONECT      C14    3 C13  O04  O05
CONECT      N10    3 N09  H25  H1
CONECT      C11    4 C12  N06  H14  H13
CONECT      C12    4 C11  C13  H15  H16
CONECT      C01    3 C02  N02  N03
CONECT      C02    3 C01  C03  N04
CONECT      C03    3 C02  N01  N05
CONECT      N01    2 C03  C04
CONECT      C04    3 N01  N02  H01
CONECT      N02    2 C01  C04
CONECT      N03    3 C01  C05  C06
CONECT      C05    3 N03  N04  H02
CONECT      N04    2 C02  C05
CONECT      N05    3 C03  H03  H04
CONECT      C06    4 N03  C07  O01  H26
CONECT      C07    4 C06  C08  O02  H05
CONECT      C08    4 C07  C09  O03  H06
CONECT      C09    4 C08  O01  C10  H07
CONECT      O01    2 C06  C09
CONECT      O02    2 C07  H08
CONECT      O03    2 C08  H09
CONECT      C10    4 C09  N06  H10  H11
CONECT      N06    3 C15  C11  C10
CONECT      C13    4 C14  C12  N07  H17
CONECT      O04    2 C14  H2
CONECT      O05    1 C14
CONECT      N07    3 C13  H20  H19
CONECT      N08    3 C16  N09  H3
CONECT      N09    3 N10  N08  H4
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H22    1 C15
CONECT      H21    1 C15
CONECT      H25    1 N10
CONECT      H1     1 N10
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H01    1 C04
CONECT      H02    1 C05
CONECT      H03    1 N05
CONECT      H04    1 N05
CONECT      H26    1 C06
CONECT      H05    1 C07
CONECT      H06    1 C08
CONECT      H07    1 C09
CONECT      H08    1 O02
CONECT      H09    1 O03
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H17    1 C13
CONECT      H2     1 O04
CONECT      H20    1 N07
CONECT      H19    1 N07
CONECT      H3     1 N08
CONECT      H4     1 N09
END   
HET    6D4             59
HETNAM     6D4 5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethy
HETNAM   2 6D4 l]amino}-5'-deoxyadenosine
FORMUL      6D4    C16 H28 N10 O5

RESIDUE   6D5     58
CONECT      C1     3 N3   N4   H1
CONECT      C2     3 C3   N4   N7
CONECT      C3     3 C2   C4   N6
CONECT      C4     3 C3   N3   N5
CONECT      C5     3 N6   N7   H2
CONECT      C6     4 C7   N2   H4   H3
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   N8   H8   H7
CONECT      N1     3 C9   H9   H11
CONECT      C9     4 N1   C10  C11  H12
CONECT      C10    3 C9   O1   O5
CONECT      O1     1 C10
CONECT      C11    4 C9   C12  H14  H13
CONECT      C12    4 C11  N2   H15  H16
CONECT      N2     3 C6   C12  C13
CONECT      C13    4 N2   C14  H19  H18
CONECT      C14    4 C13  O2   C15  H20
CONECT      O2     2 C14  C17
CONECT      C15    4 C14  O3   C16  H21
CONECT      O3     2 C15  H22
CONECT      C16    4 C15  O4   C17  H23
CONECT      O4     2 C16  H24
CONECT      C17    4 O2   C16  N7   H25
CONECT      O5     2 C10  H26
CONECT      N3     2 C1   C4
CONECT      N4     2 C1   C2
CONECT      N5     3 C4   H27  H28
CONECT      N6     2 C3   C5
CONECT      N7     3 C2   C5   C17
CONECT      N8     2 C8   N9
CONECT      N9     2 N8   N10
CONECT      N10    1 N9
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H4     1 C6
CONECT      H3     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H9     1 N1
CONECT      H11    1 N1
CONECT      H12    1 C9
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H19    1 C13
CONECT      H18    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 O3
CONECT      H23    1 C16
CONECT      H24    1 O4
CONECT      H25    1 C17
CONECT      H26    1 O5
CONECT      H27    1 N5
CONECT      H28    1 N5
END   
HET    6D5             58
HETNAM     6D5 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9
HETNAM   2 6D5 -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl
HETNAM   3 6D5 )amino]-2-azanyl-butanoic acid
FORMUL      6D5    C17 H26 N10 O5

RESIDUE   6D6     58
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N2   H5   H6
CONECT      C4     4 N2   C10  H7   H8
CONECT      C5     4 C10  N3   C11  H9
CONECT      C6     4 N2   C12  H10  H11
CONECT      C7     4 C12  C14  O5   H12
CONECT      C8     3 N4   N5   H13
CONECT      C9     3 N5   C15  C17
CONECT      N1     3 C1   H14  H15
CONECT      N2     3 C3   C4   C6
CONECT      C10    4 C4   C5   H18  H19
CONECT      N3     3 C5   H20  H21
CONECT      C11    3 C5   O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  H23
CONECT      C12    4 C6   C7   O3   H24
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   C14  N4   H25
CONECT      C14    4 C7   C13  O4   H26
CONECT      O4     2 C14  H27
CONECT      O5     2 C7   H28
CONECT      N4     3 C8   C13  C17
CONECT      N5     2 C8   C9
CONECT      C15    3 C9   N6   N7
CONECT      N6     3 C15  H29  H30
CONECT      N7     2 C15  C16
CONECT      C16    3 N7   N8   H31
CONECT      N8     2 C16  C17
CONECT      C17    3 C9   N4   N8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 N3
CONECT      H21    1 N3
CONECT      H23    1 O2
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 O4
CONECT      H28    1 O5
CONECT      H29    1 N6
CONECT      H30    1 N6
CONECT      H31    1 C16
END   
HET    6D6             58
HETNAM     6D6 5'-{[(3S)-3-amino-3-carboxypropyl](3-aminopropyl)amino}
HETNAM   2 6D6 -5'-deoxyadenosine
FORMUL      6D6    C17 H28 N8 O5

RESIDUE   6D7     40
CONECT      C11    4 C13  C10  C19  O12
CONECT      C13    4 C11  C14 H132 H131
CONECT      C14    4 C13  N15 H141 H142
CONECT      C21    3 C22  C20 H211
CONECT      C22    3 C21  C23  C08
CONECT      C23    3 C22  C05 H231
CONECT      C10    3 C11  C20  C09
CONECT      C16    3 N15  N17 H161
CONECT      C18    3 C19  N17 H181
CONECT      C19    3 C11  C18  N15
CONECT      C20    3 C21  C10 H201
CONECT      C01    4 N02 H013 H011 H012
CONECT      N02    3 C01  C03 H021
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C23  C03  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C22  C07  C09
CONECT      C09    3 C10  C08 H091
CONECT      O12    2 C11 H121
CONECT      N15    3 C14  C16  C19
CONECT      N17    2 C16  C18
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 N02
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H121    1 O12
END   
HET    6D7             40
HETSYN     6D7 6-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol
HETSYN   2 6D7 -7-yl]-N-methylnaphthalene-2-carboxamide
HETNAM     6D7 (R)-orteronel
FORMUL      6D7    C18 H17 N3 O2

RESIDUE   6D8     45
CONECT      C10    3 C09  C11 H101
CONECT      C13    4 O12  F14  F15 H131
CONECT      C21    3 C22  C16 H211
CONECT      C22    3 C21  C09  C23
CONECT      C24    3 C04  C25  N28
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    4 C01  C03  C04 H021
CONECT      C03    4 C02 H033 H031 H032
CONECT      C04    4 C24  C02  O05  C06
CONECT      O05    2 C04 H051
CONECT      C06    3 C04  C07  C23
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C22  C08
CONECT      C11    3 C10  O12  C16
CONECT      O12    2 C13  C11
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      C16    3 C21  C11  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  F19  F20 H181
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      C23    3 C22  C06 H231
CONECT      C25    3 C24  N26 H251
CONECT      N26    3 C25  N27 H261
CONECT      N27    2 N26  N28
CONECT      N28    2 C24  N27
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H033    1 C03
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H051    1 O05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H181    1 C18
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 N26
END   
HET    6D8             45
HETSYN     6D8 (1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-meth
HETSYN   2 6D8 yl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol
HETNAM     6D8 VT-464
FORMUL      6D8    C18 H17 F4 N3 O3

RESIDUE   6DA     62
CONECT      C1     4 C    N    H1   H2
CONECT      C2     4 C3   N    H3   H4
CONECT      C3     4 C2   O    H5   H6
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C11  C7   S
CONECT      C13    3 N4   N3   H8
CONECT      C14    3 C15  C21  N4
CONECT      C15    3 C14  N5   H9
CONECT      C16    3 C17  C20  N5
CONECT      C17    3 C16  N6   H10
CONECT      C18    3 C19  C22  N6
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C16  C19  C21
CONECT      C21    3 C14  C20  N3
CONECT      C22    3 C18  C23  C27
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C22  C26  H16
CONECT      N6     2 C17  C18
CONECT      N5     2 C15  C16
CONECT      N4     2 C13  C14
CONECT      N3     3 C13  C21  C10
CONECT      C10    3 C11  N3   C9
CONECT      C9     3 C10  C8   H17
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C12  C8   N2
CONECT      N2     2 C7   C6
CONECT      S      2 C12  C6
CONECT      C6     3 N2   S    N1
CONECT      N1     3 C6   C    H19
CONECT      C      4 C1   N1   H20  H21
CONECT      N      3 C1   C2   C5
CONECT      C5     4 N    C4   H23  H24
CONECT      C4     4 C5   O    H25  H26
CONECT      O      2 C3   C4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 N1
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C4
CONECT      H26    1 C4
END   
HET    6DA             62
HETNAM     6DA N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-
HETNAM   2 6DA c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
FORMUL      6DA    C28 H25 N7 O1 S1

RESIDUE   6DB     35
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   N    H1
CONECT      CB     4 CA   H2   H3   H4
CONECT      N      3 CA   CAI  H5
CONECT      CAI    4 N    CAE  CAK  H7
CONECT      CAE    3 CAI  OAB  OAF
CONECT      OAB    1 CAE
CONECT      OAF    2 CAE  H8
CONECT      CAK    4 CAI  CAL  H9   H10
CONECT      CAL    4 CAK  CAM  H11  H12
CONECT      CAM    4 CAL  NAN  H13  H14
CONECT      NAN    3 CAM  CAP  H15
CONECT      CAP    3 NAN  NAO  NAQ
CONECT      NAO    2 CAP  H16
CONECT      NAQ    3 CAP  H18  H19
CONECT      OXT    2 C    H20
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 N
CONECT      H7     1 CAI
CONECT      H8     1 OAF
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 NAN
CONECT      H16    1 NAO
CONECT      H18    1 NAQ
CONECT      H19    1 NAQ
CONECT      H20    1 OXT
END   
HET    6DB             35
HETNAM     6DB octopine
FORMUL      6DB    C9 H18 N4 O4

RESIDUE   6DC     47
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    4 CAA  CAP  H4   H5
CONECT      CAP    4 CAO  SBB  H6   H7
CONECT      SBB    4 CAP  OAE  OAF  NAS
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      NAS    3 SBB  CAW  H8
CONECT      CAW    3 NAS  CAU  CAJ
CONECT      CAU    3 CAW  CAG  CAV
CONECT      CAG    2 CAU  NAC
CONECT      NAC    1 CAG
CONECT      CAJ    3 CAW  CAH  H9
CONECT      CAH    3 CAJ  CAI  H10
CONECT      CAI    3 CAH  CAV  H11
CONECT      CAV    3 CAU  CAI  NAR
CONECT      NAR    3 CAV  CAT  H12
CONECT      CAT    3 NAR  CAN  CAK
CONECT      CAN    3 CAT  CAZ  H13
CONECT      CAZ    3 CAN  CAX  CAY
CONECT      CAX    3 CAZ  OAD  NBA
CONECT      OAD    1 CAX
CONECT      NBA    3 CAX  CAB  CAM
CONECT      CAB    4 NBA  H14  H15  H16
CONECT      CAM    3 NBA  NAQ  H17
CONECT      NAQ    2 CAM  CAY
CONECT      CAY    3 CAZ  NAQ  CAL
CONECT      CAL    3 CAY  CAK  H18
CONECT      CAK    3 CAT  CAL  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 NAS
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 NAR
CONECT      H13    1 CAN
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAK
END   
HET    6DC             47
HETNAM     6DC N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-y
HETNAM   2 6DC l)amino]phenyl}propane-1-sulfonamide
FORMUL      6DC    C19 H19 N5 O3 S1

RESIDUE   6DD     55
CONECT      C5     3 C4A  C6   H1
CONECT      C4A    3 C5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     2 C4   H2
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NA2  N1
CONECT      NA2    3 C2   H3   H4
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   C8
CONECT      C8     3 C8A  C7   H5
CONECT      C7     3 C8   C6   H6
CONECT      C6     3 C5   C7   C9
CONECT      C9     4 C6   N10  H7   H8
CONECT      N10    3 C9   CA1  C14
CONECT      CA1    3 N10  OA1  H9
CONECT      OA1    1 CA1
CONECT      C14    3 N10  C15  C13
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C11  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C16  C12  C
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H14
CONECT      CA     4 N    CT   CB   H15
CONECT      CT     3 CA   O2   O1
CONECT      O2     1 CT
CONECT      O1     2 CT   H16
CONECT      CB     4 CA   CG   H17  H18
CONECT      CG     4 CB   CD   H19  H20
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H21
CONECT      H1     1 C5
CONECT      H3     1 NA2
CONECT      H4     1 NA2
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 CA1
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 N
CONECT      H15    1 CA
CONECT      H16    1 O1
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CG
CONECT      H20    1 CG
CONECT      H21    1 OE1
CONECT      H2     1 O4
END   
HET    6DD             55
HETNAM     6DD N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl
HETNAM   2 6DD )amino}benzoyl)-L-glutamic acid
FORMUL      6DD    C22 H21 N5 O7

RESIDUE   6DE     34
CONECT      O14    1 C13
CONECT      C13    3 O14  O15  C12
CONECT      O15    2 C13  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C12    3 C13  C18  C10
CONECT      C18    3 C12  C19  N1
CONECT      C19    4 C18 H191 H192 H193
CONECT      C10    3 C12  C11  N9
CONECT      C11    4 C10 H111 H112 H113
CONECT      N9     2 C10  N1
CONECT      N1     3 C18  N9   C2
CONECT      C2     3 N1   C3   C8
CONECT      C3     3 C2   CL4  C5
CONECT      CL4    1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    6DE             34
HETNAM     6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI
HETNAM   2 6DE C ACID ETHYL ESTER
FORMUL      6DE    C14 H15 Cl1 N2 O2

RESIDUE   6DF     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2'
CONECT      N2     2 C7   C4'
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   H1
CONECT      C7     4 N2   C8   C9   H2
CONECT      C8     4 C7   H3   H4   H5
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      O2P    1 P
CONECT      P      4 O2P  O3P  O1P  O4P
CONECT      O3P    2 P    H10
CONECT      O1P    2 P    H11
CONECT      O4P    2 P    C5'
CONECT      C5'    4 C5   O4P  H12  H13
CONECT      C2'    4 C2   H14  H15  H16
CONECT      O3     2 C3   H17
CONECT      C4'    3 N2   C4   H18
CONECT      C14    3 C9   C13  H19
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
xxCONECT      H10    1 O3P
xxCONECT      H11    1 O1P
CONECT      H12    1 C5'
CONECT      H13    1 C5'
CONECT      H14    1 C2'
CONECT      H15    1 C2'
CONECT      H16    1 C2'
CONECT      H17    1 O3
CONECT      H18    1 C4'
CONECT      H19    1 C14
END   
HET    6DF             43
HETNAM     6DF [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]i
HETNAM   2 6DF minomethyl]pyridin-3-yl]methyl dihydrogen phosphate
FORMUL      6DF    C16 H19 N2 O5 P1

RESIDUE   6DG     46
CONECT      C2     3 C12  C1   H1
CONECT      C3     3 C13  C11  H2
CONECT      C5     4 N24  C15  H3   H4
CONECT      C6     4 C18  C17  H5   H6
CONECT      C8     3 C9   C10  H7
CONECT      C9     3 C8   N23  H8
CONECT      F27    1 C12
CONECT      C12    3 C2   F27  C13
CONECT      C13    3 C3   C12  C19
CONECT      C11    3 C3   F26  C1
CONECT      F26    1 C11
CONECT      C1     3 C2   C11  H9
CONECT      C19    4 C13  C18  O25  H10
CONECT      C18    4 C6   C19  N20  H11
CONECT      N20    3 C18  H12  H13
CONECT      O25    2 C19  C7
CONECT      C7     4 O25  C17  H15  H16
CONECT      C17    4 C6   C7   N24  H17
CONECT      N24    3 C5   C17  C4
CONECT      C4     4 N24  C14  H18  H14
CONECT      C15    3 C5   N21  C14
CONECT      N21    2 C15  N23
CONECT      N23    3 C9   N21  C16
CONECT      C16    3 N23  C14  N22
CONECT      C14    3 C4   C15  C16
CONECT      N22    2 C16  C10
CONECT      C10    3 C8   N22  H19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C1
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 N20
CONECT      H13    1 N20
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C17
CONECT      H18    1 C4
CONECT      H19    1 C10
CONECT      H14    1 C4
END   
HET    6DG             46
HETNAM     6DG (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3
HETNAM   2 6DG ,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
FORMUL      6DG    C19 H19 F2 N5 O1

RESIDUE   6DH     28
CONECT      F01    1 C01
CONECT      F02    1 C01
CONECT      F      1 C01
CONECT      C01    4 F01  F02  F    C07
CONECT      O      2 C02  H1
CONECT      C02    4 O    C03  H2   H3
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      N01    3 C05  C10  H8
CONECT      C05    3 C04  N01  N
CONECT      C06    3 C07  C09  H9
CONECT      N      2 C05  C
CONECT      C07    3 C01  C06  C08
CONECT      C08    3 C07  C10  H11
CONECT      C09    3 C06  C    H12
CONECT      C10    3 N01  C08  C
CONECT      C      3 N    C09  C10
CONECT      H1     1 O
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 N01
CONECT      H9     1 C06
CONECT      H11    1 C08
CONECT      H12    1 C09
END   
HET    6DH             28
HETNAM     6DH 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
FORMUL      6DH    C11 H11 F3 N2 O1

RESIDUE   6DJ     37
CONECT      O2     2 C2   H1
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      C1     4 C2   N5   H5   H6
CONECT      N5     3 C1   C5   C7
CONECT      C5     4 N5   C4   C6   H7
CONECT      C4     4 C3   C5   O4   H8
CONECT      O4     2 C4   H9
CONECT      S6     2 C6   C7
CONECT      C6     4 C5   S6   H10  H11
CONECT      C7     3 N5   S6   N8
CONECT      N8     2 C7   C9
CONECT      C9     4 N8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C11  H18  H19  H20
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 O4
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
END   
HET    6DJ             37
HETNAM     6DJ (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[
HETNAM   2 6DJ 3,4-a]pyridine-6,7,8-triol
FORMUL      6DJ    C11 H20 N2 O3 S1

RESIDUE   6DK     42
CONECT      N      3 C8   C9   H1
CONECT      C1     4 O1   C2   O2   C
CONECT      O1     2 C1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      O2     2 C1   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     3 N    C7   O
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C9   C13  H20
CONECT      F2     1 C
CONECT      C      4 C1   F2   F    F1
CONECT      F      1 C
CONECT      F1     1 C
CONECT      O      1 C8
CONECT      H1     1 N
CONECT      H2     1 O1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
END   
HET    6DK             42
HETNAM     6DK 9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-non
HETNAM   2 6DK anamide
FORMUL      6DK    C15 H20 F3 N1 O3

RESIDUE   6DL     31
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C9     3 C4   N10  N13
CONECT      C12    3 N11  N13  O20
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  F21
CONECT      C16    3 C15  C17  H2
CONECT      C19    3 C14  C18  H3
CONECT      C4     3 C3   C9   C5
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   BR
CONECT      O7     2 C1   H5
CONECT      O8     2 C3   H6
CONECT      N10    2 C9   N11
CONECT      N11    3 C12  N10  H7
CONECT      N13    3 C9   C12  C14
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C19  C17  H9
CONECT      O20    1 C12
CONECT      F21    1 C15
CONECT      BR     1 C6
CONECT      H1     1 C2
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C5
CONECT      H5     1 O7
CONECT      H6     1 O8
CONECT      H7     1 N11
CONECT      H8     1 C17
CONECT      H9     1 C18
END   
HET    6DL             31
HETNAM     6DL 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,
HETNAM   2 6DL 4-dihydro-[1,2,4]triazol-3-one
FORMUL      6DL    C14 H9 Br1 F1 N3 O3

RESIDUE   6DM     45
CONECT      C1'    4 C2'  O1'  O5'  H10
CONECT      C2'    4 C1'  C3'  O2'  H8
CONECT      C3'    4 C2'  C4'  O3'  H6
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5'    4 C4'  C6'  O5'  H3
CONECT      C6'    4 C5'  O6'  H1   H2
CONECT      O1'    2 C1'  H11
CONECT      O2'    2 C2'  H9
CONECT      O3'    2 C3'  H7
CONECT      O4'    2 C4'  H5
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  C1
CONECT      C1     4 O6'  C2   O5   H12
CONECT      C2     4 C1   C3   O2   H13
CONECT      C3     4 C2   C4   O3   H15
CONECT      C4     4 C3   C5   O4   H17
CONECT      C5     4 C4   C6   O5   H19
CONECT      C6     4 C5   O6   H20  H21
CONECT      O2     2 C2   H14
CONECT      O3     2 C3   H16
CONECT      O4     2 C4   H18
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H22
CONECT      H10    1 C1'
CONECT      H8     1 C2'
CONECT      H6     1 C3'
CONECT      H4     1 C4'
CONECT      H3     1 C5'
CONECT      H1     1 C6'
CONECT      H2     1 C6'
CONECT      H11    1 O1'
CONECT      H9     1 O2'
CONECT      H7     1 O3'
CONECT      H5     1 O4'
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H15    1 C3
CONECT      H17    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H14    1 O2
CONECT      H16    1 O3
CONECT      H18    1 O4
CONECT      H22    1 O6
END   
HET    6DM             45
HETSYN     6DM alpha 1,6 mannobiose
HETNAM     6DM 6-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
FORMUL      6DM    C12 H22 O11

RESIDUE   6DN     30
CONECT      O1     2 CX2  H1
CONECT      O2     1 CX2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX1  HZ1
CONECT      CX1    4 NZ   CX2  H16  H17
CONECT      CX2    3 O1   O2   CX1
CONECT      OXT    2 C    HXT
CONECT      H1     1 O1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      H16    1 CX1
CONECT      H17    1 CX1
CONECT      HXT    1 OXT
END   
HET    6DN             30
HETNAM     6DN (2~{S})-2-azanyl-6-(2-hydroxy-2-oxoethylamino)hexanoic 
HETNAM   2 6DN acid
FORMUL      6DN    C8 H16 N2 O4

RESIDUE   6DO    117
CONECT      C10    4 C09  N24  C50 H101
CONECT      C13    4 C12  C14  O26 H131
CONECT      C15    4 C12 H151 H152 H153
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 O26 H203 H202 H201
CONECT      C21    4 C30  C19 H212 H211
CONECT      C22    3 C02  O23  N44
CONECT      N01    3 C02  C38 H011
CONECT      C02    4 C22  N01  C29 H021
CONECT      C03    3 C08  C04 H031
CONECT      C05    3 C06  C04 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C03  C07 H081
CONECT      C09    4 C10  C04 H092 H091
CONECT      C11    3 C12  N24  O27
CONECT      C12    4 C13  C15  C11 H121
CONECT      C14    4 C13  C16  N25 H141
CONECT      C16    4 C17  C14 H162 H161
CONECT      C18    4 C17  N25 H182 H181
CONECT      O23    1 C22
CONECT      N24    3 C10  C11 H241
CONECT      N25    3 C14  C18  C19
CONECT      O26    2 C13  C20
CONECT      O27    1 C11
CONECT      O28    1 C19
CONECT      C29    4 C02  C48  C49 H291
CONECT      C30    4 C21  C31  O46 H301
CONECT      C31    4 C30  C33  N44 H311
CONECT      C33    4 C31  C34  C35 H331
CONECT      C34    4 C33 H342 H343 H341
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35 H361 H363 H362
CONECT      C38    3 N01  C39  O47
CONECT      C39    4 C38  C41  N45 H391
CONECT      C41    4 C39  C42  C43 H411
CONECT      C42    4 C41 H421 H423 H422
CONECT      C43    4 C41 H432 H431 H433
CONECT      N44    3 C22  C31  C37
CONECT      N45    3 C39  C40 H452
CONECT      O46    2 C30  C32
CONECT      O47    1 C38
CONECT      C48    4 C29 H482 H481 H483
CONECT      C49    4 C29 H493 H491 H492
CONECT      C50    3 C10  O51  O52
CONECT      O51    2 C50  H1
CONECT      O52    1 C50
CONECT      C40    4 N45 H403 H401 H402
CONECT      C19    3 C21  N25  O28
CONECT      C32    4 O46 H321 H323 H322
CONECT      C37    4 N44 H371 H372 H373
CONECT      C04    3 C03  C05  C09
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H011    1 N01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H241    1 N24
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H433    1 C43
CONECT     H452    1 N45
CONECT     H482    1 C48
CONECT     H481    1 C48
CONECT     H483    1 C48
CONECT     H493    1 C49
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H1     1 O51
CONECT     H403    1 C40
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H321    1 C32
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    6DO            117
HETNAM     6DO (2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R
HETNAM   2 6DO },4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-
HETNAM   3 6DO methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]ami
HETNAM   4 6DO no]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-p
HETNAM   5 6DO ropanoyl]amino]-3-phenyl-propanoic acid
FORMUL      6DO    C39 H65 N5 O8

RESIDUE   6DP     23
CONECT      C1     3 C2   C3   C
CONECT      C2     3 C1   C4   N1
CONECT      C3     3 C1   N2   H1
CONECT      C4     3 C2   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C    H4
CONECT      O1     1 S
CONECT      S      4 O1   O    C7   N
CONECT      O      1 S
CONECT      C7     4 S    H5   H6   H7
CONECT      N      3 S    C    H8
CONECT      C      3 C1   C6   N
CONECT      N1     3 C2   N2   H9
CONECT      N2     2 C3   N1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N
CONECT      H9     1 N1
END   
HET    6DP             23
HETNAM     6DP ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
FORMUL      6DP    C8 H9 N3 O2 S1

RESIDUE   6DQ     25
CONECT      C4     3 C1   C9   H1
CONECT      C6     3 C2   C11  H2
CONECT      C10    3 S5   N7   C12
CONECT      C13    3 C15  C12  H3
CONECT      C15    3 C13  C17  H4
CONECT      C17    3 C15  N16  H5
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C6   C1   S5
CONECT      C3     3 C1   N7   O8
CONECT      S5     2 C10  C2
CONECT      N7     2 C10  C3
CONECT      O8     1 C3
CONECT      C9     3 C4   C11  H6
CONECT      C11    3 C6   C9   H7
CONECT      C12    3 C10  C13  C14
CONECT      C14    3 C12  N16  H8
CONECT      N16    2 C17  C14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C14
END   
HET    6DQ             25
HETNAM     6DQ 2-pyridin-3-yl-1,3-benzothiazin-4-one
FORMUL      6DQ    C13 H8 N2 O1 S1

RESIDUE   6DR     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAN
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAO
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAI  NAP  HAG
CONECT      CAH    3 CAJ  NAP  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAL  CAW  HAK
CONECT      CAL    3 CAK  CAZ  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAN    4 C4   CAA  HAN HANA
CONECT      CAO    4 CAE  CAX  HAO HAOA
CONECT      NAP    2 CAG  CAH
CONECT      OAS    2 CAB  CAZ
CONECT      CAV    3 CAI  CAJ  CAW
CONECT      CAW    3 CAK  CAM  CAV
CONECT      CAX    3 CAM  CAO  CAZ
CONECT      CAZ    3 CAL  OAS  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    6DR             48
HETNAM     6DR 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y
HETNAM   2 6DR n-1-yl}pyrimidine-2,4-diamine
FORMUL      6DR    C21 H21 N5 O1

RESIDUE   6DS     74
CONECT      C1     3 C2   C6   O62
CONECT      O1     2 C64  H1
CONECT      C2     3 C1   C3   C34
CONECT      O2     2 C16  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C28  C43  H6
CONECT      C8     4 C44  F2   F1   F3
CONECT      C9     4 C27  H7   H8   H9
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H10  H11
CONECT      C13    4 C10  C14  H12  H13
CONECT      C14    4 C13  H14  H15  H16
CONECT      C16    3 O2   C17  O71
CONECT      C17    4 C16  C67  H17  H18
CONECT      C20    4 C12  H19  H20  H21
CONECT      C26    3 C11  C27  H22
CONECT      C27    3 C9   C26  C28
CONECT      C28    3 C7   C27  C29
CONECT      C29    3 C28  C30  H23
CONECT      C30    3 C11  C29  H24
CONECT      C34    4 C2   H25  H26  H27
CONECT      C43    3 C7   C44  H28
CONECT      C44    4 C8   C43  O47  C48
CONECT      O47    2 C44  H29
CONECT      C48    4 C44  F6   F5   F4
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H30  H31
CONECT      C64    4 O1   C63  C67  H32
CONECT      C67    4 C17  C64  H33  H34
CONECT      O71    1 C16
CONECT      F2     1 C8
CONECT      F1     1 C8
CONECT      F3     1 C8
CONECT      F6     1 C48
CONECT      F5     1 C48
CONECT      F4     1 C48
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C26
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C43
CONECT      H29    1 O47
CONECT      H30    1 C63
CONECT      H31    1 C63
CONECT      H32    1 C64
CONECT      H33    1 C67
CONECT      H34    1 C67
END   
HET    6DS             74
HETNAM     6DS (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4
HETNAM   2 6DS -trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]p
HETNAM   3 6DS henyl}pentan-3-yl)phenoxy]pentanoic acid
FORMUL      6DS    C29 H34 F6 O5

RESIDUE   6DT     43
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  H2
CONECT      C19    3 C20  C18  H3
CONECT      C22    3 C21  C23  H4
CONECT      C11    3 C10  C12  H5
CONECT      C13    3 C14  C12  H6
CONECT      C10    3 C11  C9   H7
CONECT      C14    3 C13  C9   H8
CONECT      C4     3 C3   C5   H9
CONECT      C3     3 C4   N2   H10
CONECT      C26    3 N27  N25  H11
CONECT      C18    3 C19  C23  N17
CONECT      C5     3 C4   C6   N27
CONECT      C23    3 C22  C18  N24
CONECT      C6     3 C5   C7   N2
CONECT      C12    3 C11  C13  N15
CONECT      C9     3 C10  C14  O8
CONECT      C7     3 C6   N25  O8
CONECT      C16    3 N17  N24  N15
CONECT      C1     4 N2   H12  H13  H14
CONECT      N27    2 C26  C5
CONECT      N25    2 C26  C7
CONECT      N17    3 C18  C16  H15
CONECT      N24    2 C23  C16
CONECT      N2     3 C3   C6   C1
CONECT      N15    3 C12  C16  H17
CONECT      O8     2 C9   C7
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C19
CONECT      H4     1 C22
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C26
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N17
CONECT      H17    1 N15
END   
HET    6DT             43
HETNAM     6DT N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phe
HETNAM   2 6DT nyl)-1H-benzimidazol-2-amine
FORMUL      6DT    C20 H16 N6 O1

RESIDUE   6DU     23
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H4
CONECT      N      3 CA   H5   H6
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   BR   CE1
CONECT      CD2    3 CG   CE2  H10
CONECT      BR     1 CD1
CONECT      CE1    3 CD1  CZ   H11
CONECT      CE2    3 CD2  CZ   H12
CONECT      CZ     3 CE1  CE2  H13
CONECT      H4     1 CA
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CD2
CONECT      H11    1 CE1
CONECT      H12    1 CE2
CONECT      H13    1 CZ
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    6DU             23
HETNAM     6DU 2-bromo-L-phenylalanine
FORMUL      6DU    C9 H10 Br1 N1 O2

RESIDUE   6DV     53
CONECT      C10    4 C09  N1   H1   H2
CONECT      C13    4 C12  N2   H3   H4
CONECT      C15    3 C16  C14  H5
CONECT      C17    3 C19  C16  F18
CONECT      C20    3 C19  C14  F21
CONECT      C25    3 N24  N26  C28
CONECT      C23    3 N22  N24  N27
CONECT      C19    3 C17  C20  H6
CONECT      C16    3 C15  C17  H7
CONECT      C12    4 C13  N1   H8   H9
CONECT      C14    3 C15  C20  N1
CONECT      N01    3 C02  H10  H11
CONECT      C02    3 N01  N03  N27
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  N22
CONECT      N05    3 C04  C06  H12
CONECT      C06    4 N05  C07  H13  H14
CONECT      C07    4 C06  N2   H15  H16
CONECT      C09    4 C10  N2   H17  H18
CONECT      F18    1 C17
CONECT      F21    1 C20
CONECT      N22    2 C23  C04
CONECT      N24    2 C25  C23
CONECT      N26    2 C25  N27
CONECT      N27    3 C23  C02  N26
CONECT      C28    3 C25  C29  O32
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  O32  H21
CONECT      O32    2 C28  C31
CONECT      N1     3 C10  C12  C14
CONECT      N2     3 C13  C07  C09
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H7     1 C16
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
END   
HET    6DV             53
HETNAM     6DV N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-
HETNAM   2 6DV (furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-d
HETNAM   3 6DV iamine
FORMUL      6DV    C20 H21 F2 N9 O1

RESIDUE   6DW     64
CONECT      C12    3 C11  C13  H1
CONECT      C34    3 C35  C33  H2
CONECT      C35    3 C34  C36  H3
CONECT      C11    3 C12  C10  H4
CONECT      C13    3 C12  C14  H5
CONECT      C33    3 C34  C32  H6
CONECT      C36    3 C35  C37  H7
CONECT      C10    3 C11  C9   H8
CONECT      C14    3 C13  C9   H9
CONECT      C5     3 C6   C4   H10
CONECT      C6     3 C5   N7   H11
CONECT      C32    3 C33  C37  N31
CONECT      C37    3 C36  C32  N29
CONECT      C9     3 C10  C14  N8
CONECT      C4     3 C5   C3   N8
CONECT      C30    3 N31  N29  N26
CONECT      C21    3 C22  N16  H12
CONECT      C3     3 C4   C2   N15
CONECT      C22    3 C21  C2   O23
CONECT      C2     3 C3   C22  O1
CONECT      C19    4 C20  C18  H13  H14
CONECT      C20    4 C19  C18  H15  H16
CONECT      C28    4 C27  N29  H17  H26
CONECT      C27    4 C28  N26  H18  H27
CONECT      C18    4 C19  C20  C17  H19
CONECT      C17    4 C18  N16  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      C24    4 C25  O23  H24  H25
CONECT      N7     2 C6   N8
CONECT      N31    2 C32  C30
CONECT      N15    2 C3   N16
CONECT      N29    3 C37  C30  C28
CONECT      N8     3 C9   C4   N7
CONECT      N26    3 C30  C27  C25
CONECT      N16    3 C21  C17  N15
CONECT      O1     1 C2
CONECT      O23    2 C22  C24
CONECT      H1     1 C12
CONECT      H2     1 C34
CONECT      H3     1 C35
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C33
CONECT      H7     1 C36
CONECT      H8     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C21
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C28
CONECT      H18    1 C27
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C28
CONECT      H27    1 C27
END   
HET    6DW             64
HETNAM     6DW 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-
HETNAM   2 6DW a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl
HETNAM   3 6DW )pyridazin-4(1H)-one
FORMUL      6DW    C28 H27 N7 O2

RESIDUE   6DX     56
CONECT      C10    4 C11  N09  H1   H2
CONECT      C13    4 C14  N12  H3   H4
CONECT      C15    3 C20  C16  N12
CONECT      C17    3 C18  C16  H5
CONECT      C20    3 C15  C19  H6
CONECT      C22    3 N21  N23  N26
CONECT      C24    3 N23  N25  C27
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C16    3 C15  C17  H9
CONECT      C14    4 C13  N09  H10  H11
CONECT      C11    4 C10  N12  H12  H13
CONECT      N01    3 C02  H14  H15
CONECT      C02    3 N01  N03  N26
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  N21
CONECT      N05    3 C04  C06  H16
CONECT      C06    4 N05  C07  H17  H18
CONECT      C07    4 C06  C08  H19  H20
CONECT      C08    4 C07  N09  H21  H22
CONECT      N09    3 C10  C14  C08
CONECT      N12    3 C13  C15  C11
CONECT      N21    2 C22  C04
CONECT      N23    2 C22  C24
CONECT      N25    2 C24  N26
CONECT      N26    3 C22  C02  N25
CONECT      C27    3 C24  C28  O31
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  O31  H26
CONECT      O31    2 C27  C30
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C16
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 N01
CONECT      H15    1 N01
CONECT      H16    1 N05
CONECT      H17    1 C06
CONECT      H18    1 C06
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
END   
HET    6DX             56
HETNAM     6DX 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][
HETNAM   2 6DX 1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
FORMUL      6DX    C21 H25 N9 O1

RESIDUE   6DY     54
CONECT      C10    4 C11  C09  H1   H2
CONECT      C13    4 C12  N08  H3   H4
CONECT      C15    3 C16  C14  H5
CONECT      C17    3 C18  C16  H6
CONECT      C21    3 N20  N22  N25
CONECT      C23    3 N22  N24  C26
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C14  H8
CONECT      C16    3 C15  C17  H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C14    3 C15  C19  C11
CONECT      C11    4 C10  C12  C14  H12
CONECT      N01    3 C02  H13  H14
CONECT      C02    3 N01  N03  N25
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  N20
CONECT      N05    3 C04  C06  H15
CONECT      C06    4 N05  C07  H16  H17
CONECT      C07    4 C06  N08  H18  H19
CONECT      N08    3 C13  C07  C09
CONECT      C09    4 C10  N08  H21  H22
CONECT      N20    2 C21  C04
CONECT      N22    2 C21  C23
CONECT      N24    2 C23  N25
CONECT      N25    3 C21  C02  N24
CONECT      C26    3 C23  C27  O30
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  O30  H25
CONECT      O30    2 C26  C29
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C16
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 N01
CONECT      H14    1 N01
CONECT      H15    1 N05
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C07
CONECT      H21    1 C09
CONECT      H22    1 C09
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
END   
HET    6DY             54
HETNAM     6DY 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1
HETNAM   2 6DY ,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
FORMUL      6DY    C21 H24 N8 O1

RESIDUE   6DZ     46
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  C19
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  O23  H3
CONECT      C24    4 N05  C25  H4   H5
CONECT      C01    4 N02  H6   H7   H8
CONECT      N02    3 C01  C03  C25
CONECT      C03    4 N02  C04  H10  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      N05    3 C24  C04  C06
CONECT      C06    4 N05  C07  H15  H16
CONECT      C07    4 C06  N08  H17  H18
CONECT      N08    3 C07  C09  H19
CONECT      C09    3 N08  N10  N18
CONECT      N10    2 C09  C11
CONECT      C11    3 N12  N10  N15
CONECT      N14    2 C13  N15
CONECT      N15    3 C11  N14  C16
CONECT      C16    3 N15  N17  N18
CONECT      N17    3 C16  H20  H21
CONECT      N18    2 C09  C16
CONECT      C19    3 C13  C20  O23
CONECT      O23    2 C22  C19
CONECT      C25    4 C24  N02  H22  H23
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 N08
CONECT      H20    1 N17
CONECT      H21    1 N17
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    6DZ             46
HETNAM     6DZ 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1
HETNAM   2 6DZ ,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
FORMUL      6DZ    C15 H21 N9 O1

RESIDUE   6E0     61
CONECT      C15    4 C16  C14 H152 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  P19 H182 H181
CONECT      C01    4 C02 H012 H011 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H142 H141
CONECT      P19    4 C18  O20  O21  O22
CONECT      O20    1 P19
CONECT      O21    2 P19 H211
CONECT      O22    2 P19 H221
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
xxCONECT     H211    1 O21
xxCONECT     H221    1 O22
END   
HET    6E0             61
HETNAM     6E0 octadecylphosphonic acid
FORMUL      6E0    C18 H39 O3 P1

RESIDUE   6E1     79
CONECT      C4A    3 C3A  F51  C5A
CONECT      F45    1 C5F
CONECT      C5F    3 F45  C6F  C4F
CONECT      C6F    3 C5F  F49  C1G
CONECT      F49    1 C6F
CONECT      C1G    3 C6F  O48  C2F
CONECT      O48    2 C1G  C49
CONECT      C49    4 O48  H1   H2   H3
CONECT      C2F    3 C1G  F47  C3F
CONECT      F47    1 C2F
CONECT      C3F    3 C2F  F46  C4F
CONECT      F46    1 C3F
CONECT      C4F    3 C5F  C3F  C1F
CONECT      C1F    3 C4F  O1G  N1E
CONECT      O1G    1 C1F
CONECT      N1E    3 C1F  C4D  H4
CONECT      C4D    4 N1E  C3D  C5D  H5
CONECT      C3D    4 C4D  O1   C2D  H6
CONECT      O1     2 C3D  H7
CONECT      C5D    4 C4D  O2D  C1D  H8
CONECT      O2D    2 C5D  H9
CONECT      C1D    4 C5D  C1E  O1D  H10
CONECT      C1E    4 C1D  O1F  H11  H12
CONECT      O1F    2 C1E  H13
CONECT      O1D    2 C1D  C2D
CONECT      C2D    4 C3D  O1D  S1C  H14
CONECT      S1C    2 C2D  C1C
CONECT      C1C    4 S1C  C2C  O5C  H15
CONECT      C2C    4 C1C  O01  C3C  H16
CONECT      O01    2 C2C  H17
CONECT      O5C    2 C1C  C5C
CONECT      C5C    4 O5C  C6C  C4C  H18
CONECT      C6C    4 C5C  O83  H19  H20
CONECT      O83    2 C6C  H21
CONECT      C4C    4 C5C  O4C  C3C  H22
CONECT      O4C    2 C4C  H23
CONECT      C3C    4 C2C  C4C  NA   H24
CONECT      NA     3 C3C  C1A  H25
CONECT      C1A    3 NA   OA   C2A
CONECT      OA     1 C1A
CONECT      C2A    3 C1A  C3A  C7A
CONECT      C3A    3 C4A  C2A  F50
CONECT      F50    1 C3A
CONECT      F51    1 C4A
CONECT      C5A    3 C4A  O54  C6A
CONECT      O54    2 C5A  C55
CONECT      C55    4 O54  H26  H27  H28
CONECT      C6A    3 C5A  F53  C7A
CONECT      F53    1 C6A
CONECT      C7A    3 C2A  C6A  F52
CONECT      F52    1 C7A
CONECT      H1     1 C49
CONECT      H2     1 C49
CONECT      H3     1 C49
CONECT      H4     1 N1E
CONECT      H5     1 C4D
CONECT      H6     1 C3D
CONECT      H7     1 O1
CONECT      H8     1 C5D
CONECT      H9     1 O2D
CONECT      H10    1 C1D
CONECT      H11    1 C1E
CONECT      H12    1 C1E
CONECT      H13    1 O1F
CONECT      H14    1 C2D
CONECT      H15    1 C1C
CONECT      H16    1 C2C
CONECT      H17    1 O01
CONECT      H18    1 C5C
CONECT      H19    1 C6C
CONECT      H20    1 C6C
CONECT      H21    1 O83
CONECT      H22    1 C4C
CONECT      H23    1 O4C
CONECT      H24    1 C3C
CONECT      H25    1 NA
CONECT      H26    1 C55
CONECT      H27    1 C55
CONECT      H28    1 C55
END   
HET    6E1             79
HETNAM     6E1 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carb
HETNAM   2 6E1 onyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6
HETNAM   3 6E1 -tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-
HETNAM   4 6E1 beta-D-galactopyranoside
FORMUL      6E1    C28 H28 F8 N2 O12 S1

RESIDUE   6E2     63
CONECT      C28    4 C30  N26  H1   H18
CONECT      C30    4 C28  O31  H2   H28
CONECT      O31    2 C30  C29
CONECT      C29    4 O31  C27  H3   H4
CONECT      C27    4 C29  N26  H5   H6
CONECT      N26    3 C28  C27  C25
CONECT      C25    4 N26  C24  H7   H8
CONECT      C24    4 C25  C23  H9   H10
CONECT      C23    4 C24  O22  H11  H12
CONECT      O22    2 C23  C6
CONECT      C6     3 O22  C4   C5
CONECT      C4     3 C6   C2   O20
CONECT      C2     3 C4   N9   C1
CONECT      N9     2 C2   C10
CONECT      O20    2 C4   C21
CONECT      C21    4 O20  H13  H14  H15
CONECT      C5     3 C6   C3   H16
CONECT      C3     3 C5   C1   H17
CONECT      C1     3 C2   C3   C7
CONECT      C7     3 C1   N32  N8
CONECT      N32    2 C7   C33
CONECT      C33    4 N32  C34  H19  H20
CONECT      C34    4 C33  N8   H21  H22
CONECT      N8     3 C7   C34  C10
CONECT      C10    3 N9   N8   N11
CONECT      N11    3 C10  C12  H23
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C12  C16  C15
CONECT      C16    3 C14  N18  H24
CONECT      N18    2 C16  C19
CONECT      C19    3 N18  N35  N17
CONECT      N35    3 C19  H25  H26
CONECT      N17    2 C19  C15
CONECT      C15    3 C14  N17  H27
CONECT      H1     1 C28
CONECT      H2     1 C30
CONECT      H3     1 C29
CONECT      H4     1 C29
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C5
CONECT      H17    1 C3
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 N11
CONECT      H24    1 C16
CONECT      H25    1 N35
CONECT      H26    1 N35
CONECT      H27    1 C15
CONECT      H18    1 C28
CONECT      H28    1 C30
END   
HET    6E2             63
HETNAM     6E2 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,
HETNAM   2 6E2 3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-car
HETNAM   3 6E2 boxamide
FORMUL      6E2    C23 H28 N8 O4

RESIDUE   6E3     26
CONECT      O1     1 C5
CONECT      C7     4 C3   H4   H3   H11
CONECT      C8     4 C2   H6   H5   H7
CONECT      C9     4 C1   H9   H10  H8
CONECT      N      3 C3   N1   C2
CONECT      C3     3 C7   N    C4
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 O1   C4   N1
CONECT      C6     4 C4   H2   H1   H
CONECT      C1     3 C9   C    C2
CONECT      N1     3 N    C5   C
CONECT      C      3 C1   N1   O
CONECT      O      1 C
CONECT      C2     3 C8   N    C1
CONECT      H4     1 C7
CONECT      H3     1 C7
CONECT      H11    1 C7
CONECT      H6     1 C8
CONECT      H5     1 C8
CONECT      H7     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H8     1 C9
CONECT      H2     1 C6
CONECT      H1     1 C6
CONECT      H      1 C6
END   
HET    6E3             26
HETNAM     6E3 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-d
HETNAM   2 6E3 ione
FORMUL      6E3    C10 H12 N2 O2

RESIDUE   6E4     21
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H3   H4
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    4 C05  N07  C08  H7
CONECT      N07    3 C06  H8   H9
CONECT      C08    3 C06  N09  O10
CONECT      N09    3 C08  H11  H12
CONECT      O10    1 C08
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 N07
CONECT      H9     1 N07
CONECT      H11    1 N09
CONECT      H12    1 N09
END   
HET    6E4             21
HETNAM     6E4 L-glutamamide
FORMUL      6E4    C5 H11 N3 O2

RESIDUE   6E5     69
CONECT      S01    2 C02  C05
CONECT      C02    3 S01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 S01  C04  C06
CONECT      C06    3 C05  N07  N08
CONECT      N07    3 C06  C11 HN07
CONECT      N08    2 C06 HN08
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 N07  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  O18  H17 H17A
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C2'  H19 H19A
CONECT      C2'    4 N1'  C19  C3'  H2'
CONECT      S21    2 C22  C25
CONECT      C22    3 S21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 S21  C24  C26
CONECT      C26    3 C25  N27  N28
CONECT      N27    3 C26  C31 HN27
CONECT      N28    2 C26 HN28
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C30    3 C31  C35  H30
CONECT      C31    3 N27  C30  C32
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  C37
CONECT      C37    4 C35  O38  H37 H37A
CONECT      O38    2 C37  C4'
CONECT      C4'    4 C3'  O38  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     HN07    1 N07
CONECT     HN08    1 N08
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H2'    1 C2'
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN28    1 N28
CONECT     HN27    1 N27
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    6E5             69
HETNAM     6E5 N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl
HETNAM   2 6E5 ]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phe
HETNAM   3 6E5 nyl]thiophene-2-carboximidamide
FORMUL      6E5    C29 H31 N5 O2 S2

RESIDUE   6E6     65
CONECT      C4     3 C5   N3   SAZ
CONECT      C5     3 C4   C6   CAN
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAE    1 CBM
CONECT      CBM    4 FAE  FAF  FAG  CAU
CONECT      FAF    1 CBM
CONECT      FAG    1 CBM
CONECT      CAU    4 CBM  CBB  H1   H2
CONECT      CBB    3 CAU  SAZ  CAN
CONECT      SAZ    2 C4   CBB
CONECT      CAN    3 C5   CBB  H3
CONECT      C2     3 N1   N3   H4
CONECT      NAY    3 C6   CBI  H5
CONECT      CBI    4 NAY  CAQ  CAP  H6
CONECT      CAQ    4 CBI  CAS  H7   H8
CONECT      CAS    4 CAQ  NBJ  H9   H10
CONECT      CAP    4 CBI  CAR  H11  H12
CONECT      CAR    4 CAP  NBJ  H13  H14
CONECT      NBJ    3 CAS  CAR  CAT
CONECT      CAT    4 NBJ  CBA  H16  H17
CONECT      CBA    3 CAT  CAL  CAJ
CONECT      CAL    3 CBA  CBE  H18
CONECT      CAJ    3 CBA  CAK  H19
CONECT      CAK    3 CAJ  CBH  H20
CONECT      CBH    3 CAK  CBE  NBK
CONECT      CBE    3 CAL  CBH  CAM
CONECT      CAM    3 CBE  CBC  H21
CONECT      CBC    3 CAM  CAH  NBK
CONECT      CAH    2 CBC  NAA
CONECT      NAA    1 CAH
CONECT      NBK    3 CBH  CBC  CAV
CONECT      CAV    4 NBK  CBL  H22  H23
CONECT      CBL    4 CAV  OAD  CAO  H24
CONECT      OAD    2 CBL  H25
CONECT      CAO    4 CBL  OAB  H26  H27
CONECT      OAB    2 CAO  H28
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAN
CONECT      H4     1 C2
CONECT      H5     1 NAY
CONECT      H6     1 CBI
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAL
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAM
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H24    1 CBL
CONECT      H25    1 OAD
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 OAB
END   
HET    6E6             65
HETNAM     6E6 1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoro
HETNAM   2 6E6 ethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)
HETNAM   3 6E6 methyl]-1H-indole-2-carbonitrile
FORMUL      6E6    C26 H27 F3 N6 O2 S1

RESIDUE   6E7     43
CONECT      C10    3 C08  C11  N15
CONECT      C13    3 C12  C14  H1
CONECT      C20    4 C21  C19  H2   H3
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C21  C25  H6
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H7
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  N07  H9
CONECT      N07    2 C06  C08
CONECT      C08    3 C10  N07  C09
CONECT      C09    3 C04  C08  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C16
CONECT      C14    3 C13  N15  H12
CONECT      N15    2 C10  C14
CONECT      C16    3 C12  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H13
CONECT      C19    4 C20  N18  H14  H15
CONECT      C23    3 C22  C24  H16
CONECT      C25    3 C24  C26  H17
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 O03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 N18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C25
END   
HET    6E7             43
HETNAM     6E7 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carbox
HETNAM   2 6E7 ylic acid
FORMUL      6E7    C20 H17 N3 O3

RESIDUE   6E8     28
CONECT      C10    3 C09  N11  H1
CONECT      N12    3 C13  C08  N11
CONECT      C13    3 N12  C04  O14
CONECT      C15    2 C09  N16
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  C04  H5
CONECT      C03    4 C02  H6   H7   H8
CONECT      C04    3 C13  C02  C05
CONECT      C05    3 C04  C06  N07
CONECT      C06    4 C05  H9   H10  H11
CONECT      N07    3 C05  C08  H12
CONECT      C08    3 N12  N07  C09
CONECT      C09    3 C10  C15  C08
CONECT      N11    2 C10  N12
CONECT      O14    1 C13
CONECT      N16    1 C15
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 N07
END   
HET    6E8             28
HETNAM     6E8 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-
HETNAM   2 6E8 a]pyrimidine-3-carbonitrile
FORMUL      6E8    C11 H12 N4 O1

RESIDUE   6E9     40
CONECT      N1     3 C7   C8   H1
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C5   C11  S
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N1   C6   C10
CONECT      C8     3 N1   C9   O3
CONECT      C9     3 C8   N2   O2
CONECT      C10    3 C7   C11  N2
CONECT      C11    3 C4   C10  H5
CONECT      C12    4 N    H6   H7   H8
CONECT      C13    3 C14  C3   H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C1   H11
CONECT      O1     1 S
CONECT      S      4 C4   O1   O4   N
CONECT      O4     1 S
CONECT      N      3 C12  S    C3
CONECT      C3     3 C2   C13  N
CONECT      C1     3 C2   C15  O
CONECT      O      2 C1   C
CONECT      C      4 O    H12  H13  H14
CONECT      O3     1 C8
CONECT      N2     3 C9   C10  H15
CONECT      O2     1 C9
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 N2
END   
HET    6E9             40
HETNAM     6E9 N-(3-methoxyphenyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahyd
HETNAM   2 6E9 roquinoxaline-6-sulfonamide
FORMUL      6E9    C16 H15 N3 O5 S1

RESIDUE   6EA     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    3 C4   C12  N16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  C22
CONECT      N16    2 C11  C15
CONECT      C19    3 C14  C20  O25
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C15  N21  H22
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N30  C31  H27
CONECT      N30    3 C27 H301 H302
CONECT      C31    4 C27  C33 H311 H312
CONECT      C33    3 C31  C36  C39
CONECT      C36    3 C33  N37  H36
CONECT      N37    3 C36  C38  H37
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C33  C38  C46
CONECT      C43    3 C38  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C39  C45  H46
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 C36
CONECT      H37    1 N37
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    6EA             51
HETNAM     6EA (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAP
HETNAM   2 6EA HTYRIDIN-5-YLOXY)-EHYLAMINE
FORMUL      6EA    C24 H21 N5 O1

RESIDUE   6EB     39
CONECT      C10    3 N09  O11  N19
CONECT      C13    4 C12  C14  H1   H13
CONECT      C15    4 C14  F16  F17  F18
CONECT      C20    3 C22  N19  O21
CONECT      C22    3 C20  C08  C23
CONECT      C24    3 C23  N25  H2
CONECT      C01    4 N02  H3   H4   H5
CONECT      N02    3 C01  C03  C06
CONECT      C03    3 N02  N04  H6
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C07
CONECT      C06    3 N02  C05  H7
CONECT      C07    3 C05  C08  N25
CONECT      C08    3 C22  C07  N09
CONECT      N09    2 C10  C08
CONECT      O11    2 C10  C12
CONECT      C12    4 C13  O11  H8   H9
CONECT      C14    4 C13  C15  H10  H14
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      N19    2 C10  C20
CONECT      O21    2 C20  H11
CONECT      C23    3 C22  C24  H12
CONECT      N25    2 C24  C07
CONECT      H1     1 C13
CONECT      H2     1 C24
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C06
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H12    1 C23
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 O21
END   
HET    6EB             39
HETNAM     6EB 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)
HETNAM   2 6EB pyrido[3,4-d]pyrimidin-4-ol
FORMUL      6EB    C15 H14 F3 N5 O2

RESIDUE   6EC     42
CONECT      OAX    2 CAW  H1
CONECT      CAW    3 OAX  OAY  CAS
CONECT      OAY    1 CAW
CONECT      CAS    3 CAW  CAR  CAT
CONECT      CAR    3 CAS  CAQ  H2
CONECT      CAT    3 CAS  OAZ  CAU
CONECT      OAZ    2 CAT  H3
CONECT      CAU    3 CAT  CAV  H4
CONECT      CAV    3 CAU  CAQ  H5
CONECT      CAQ    3 CAR  CAV  NAO
CONECT      NAO    3 CAQ  CAN  H6
CONECT      CAN    3 NAO  OAP  NAM
CONECT      OAP    1 CAN
CONECT      NAM    3 CAN  CAI  H7
CONECT      CAI    3 NAM  CAH  CAJ
CONECT      CAH    3 CAI  CAG  H8
CONECT      CAJ    3 CAI  CAK  H9
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAG  H11
CONECT      CAG    3 CAH  CAL  CAC
CONECT      CAC    3 CAG  CAB  CAD
CONECT      CAB    3 CAC  CAA  H12
CONECT      CAA    3 CAB  CAF  H13
CONECT      CAF    3 CAA  CAE  H14
CONECT      CAE    3 CAF  CAD  H15
CONECT      CAD    3 CAC  CAE  H16
CONECT      H1     1 OAX
CONECT      H2     1 CAR
CONECT      H3     1 OAZ
CONECT      H4     1 CAU
CONECT      H5     1 CAV
CONECT      H6     1 NAO
CONECT      H7     1 NAM
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAB
CONECT      H13    1 CAA
CONECT      H14    1 CAF
CONECT      H15    1 CAE
CONECT      H16    1 CAD
END   
HET    6EC             42
HETNAM     6EC 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxyben
HETNAM   2 6EC zoic acid
FORMUL      6EC    C20 H16 N2 O4

RESIDUE   6ED     50
CONECT      N12    2 C11  N13
CONECT      C15    4 C14  N16  H1   H2
CONECT      C17    4 N16  C18  H3   H4
CONECT      C22    4 C19  C23  H5   H6
CONECT      C24    3 N13  C25  C30
CONECT      C26    3 C25  C27  H7
CONECT      O01    2 C02  H8
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  N07  H10
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  H11
CONECT      C09    3 C04  C08  N10
CONECT      N10    3 C09  C11  H12
CONECT      C11    3 N12  N10  C25
CONECT      N13    3 N12  C24  C14
CONECT      C25    3 C24  C26  C11
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C27  C30  H13
CONECT      C30    3 C24  C29  H14
CONECT      C14    4 C15  N13  H15  H16
CONECT      N16    3 C15  C17  C23
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C22  C18  F20  F21
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      C23    4 C22  N16  H20  H21
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 O01
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 N10
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    6ED             50
HETNAM     6ED 3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H
HETNAM   2 6ED -indazol-3-yl}amino)pyridine-4-carboxylic acid
FORMUL      6ED    C20 H20 F3 N5 O2

RESIDUE   6EE     76
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   C13  O    H3
CONECT      O8     1 C6
CONECT      C9     4 C10  N7   H4   H5
CONECT      C10    4 C9   F    F11  F12
CONECT      C13    4 C3   C14  H6   H7
CONECT      C15    3 C20  C16  C14
CONECT      C20    3 C15  C19  N22
CONECT      C30    3 C31  C28  H8
CONECT      C34    3 C33  C28  H9
CONECT      C31    3 C30  C32  H10
CONECT      C33    3 C34  C32  H11
CONECT      C35    3 C29  C36  H12
CONECT      C39    3 C29  C38  H13
CONECT      C37    3 C36  C38  H14
CONECT      C19    3 C20  N18  H15
CONECT      C17    3 C16  N18  H16
CONECT      C28    3 C30  C34  C27
CONECT      C29    3 C35  C39  C27
CONECT      C36    3 C35  C37  F41
CONECT      C38    3 C39  C37  F40
CONECT      C16    3 C15  C17  F21
CONECT      C32    3 C31  C33  CL
CONECT      C23    3 C24  N22  O25
CONECT      C6     3 O8   N7   O5
CONECT      C      4 C1   O    H17  H18
CONECT      C1     4 C    C4   N    H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C4     4 C1   O5   H22  H23
CONECT      C27    4 C28  C29  C24  H24
CONECT      C24    4 C23  C27  N26  H25
CONECT      N18    2 C19  C17
CONECT      N22    3 C20  C23  H26
CONECT      N7     3 C9   C6   H27
CONECT      N      3 C2   C1   H28
CONECT      N26    3 C24  H30  H31
CONECT      O25    1 C23
CONECT      O      2 C3   C
CONECT      O5     2 C6   C4
CONECT      F41    1 C36
CONECT      F40    1 C38
CONECT      F21    1 C16
CONECT      F      1 C10
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      CL     1 C32
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C30
CONECT      H9     1 C34
CONECT      H10    1 C31
CONECT      H11    1 C33
CONECT      H12    1 C35
CONECT      H13    1 C39
CONECT      H14    1 C37
CONECT      H15    1 C19
CONECT      H16    1 C17
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C1
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C27
CONECT      H25    1 C24
CONECT      H26    1 N22
CONECT      H27    1 N7
CONECT      H28    1 N
CONECT      H30    1 N26
CONECT      H31    1 N26
END   
HET    6EE             76
HETNAM     6EE (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-
HETNAM   2 6EE 4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}
HETNAM   3 6EE methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalani
HETNAM   4 6EE namide
FORMUL      6EE    C30 H30 Cl1 F6 N5 O4

RESIDUE   6EF     90
CONECT      C2     3 N    O3   O4
CONECT      C5     4 O3   H1   H2   H3
CONECT      C7     3 C18  C6   C14
CONECT      C9     3 C10  C8   H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C8   H8
CONECT      C15    3 C14  C16  H9
CONECT      C18    3 C7   C17  H10
CONECT      C20    3 C21  C19  C33
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C      3 O    C1   N32
CONECT      N      3 C2   C1   H13
CONECT      O      1 C
CONECT      C1     4 C    N    C6   H14
CONECT      O3     2 C2   C5
CONECT      O4     1 C2
CONECT      C6     4 C7   C1   C8   H15
CONECT      C8     3 C9   C13  C6
CONECT      C14    3 C7   C15  H16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C18  C16  H18
CONECT      C19    3 C20  C24  N32
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  H20
CONECT      C25    4 C26  O30  H21  H22
CONECT      C26    4 C25  N27  C34  H23
CONECT      N27    3 C26  C28  H24
CONECT      C28    4 N27  C29  H26  H27
CONECT      C29    4 C28  O30  C31  H28
CONECT      O30    2 C25  C29
CONECT      C31    4 C29  C33  H29  H30
CONECT      N32    3 C    C19  H31
CONECT      C33    4 C20  C31  H32  H33
CONECT      C34    4 C26  O35  H34  H35
CONECT      O35    2 C34  C36
CONECT      C36    3 O35  N37  O38
CONECT      N37    3 C36  C39  H25
CONECT      O38    1 C36
CONECT      C39    4 N37  C40  H36  H42
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  H38
CONECT      C43    3 C42  C44  H39
CONECT      C44    3 C43  C45  H40
CONECT      C45    3 C40  C44  H41
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 N
CONECT      H14    1 C1
CONECT      H15    1 C6
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 N27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 N32
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C39
CONECT      H37    1 C41
CONECT      H38    1 C42
CONECT      H39    1 C43
CONECT      H40    1 C44
CONECT      H41    1 C45
CONECT      H25    1 N37
CONECT      H42    1 C39
END   
HET    6EF             90
HETNAM     6EF N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpho
HETNAM   2 6EF lin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-ph
HETNAM   3 6EF enyl-L-phenylalaninamide
FORMUL      6EF    C38 H42 N4 O6

RESIDUE   6EG     80
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     3 C2   C4   C8
CONECT      C5     3 C4   C6   H3
CONECT      C7     3 C6   C8   H4
CONECT      C10    3 C11  O    N9
CONECT      C11    4 C10  N12  C17  H5
CONECT      C13    3 N12  O14  O15
CONECT      C18    3 C17  C19  C23
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C      4 N    C1   C31  H9
CONECT      N      3 C    C24  H10
CONECT      O      1 C10
CONECT      C1     4 C2   C    H12  H13
CONECT      C4     3 C3   C5   H14
CONECT      C6     3 C5   C7   H15
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C10  C8   H16
CONECT      N12    3 C11  C13  H17
CONECT      O14    2 C13  C16
CONECT      O15    1 C13
CONECT      C16    4 O14  H18  H19  H20
CONECT      C17    4 C11  C18  C33  H21
CONECT      C19    3 C18  C20  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 N    C25  H24  H25
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  N39
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C25  C29  H29
CONECT      C31    4 C    O32  H30  H31
CONECT      O32    2 C31  H32
CONECT      C33    3 C17  C34  C38
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C34  C36  H34
CONECT      C36    3 C35  C37  H35
CONECT      C37    3 C36  C38  H36
CONECT      C38    3 C33  C37  H37
CONECT      N39    3 C28  H38  H39
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C
CONECT      H10    1 N
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 N9
CONECT      H17    1 N12
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 N39
CONECT      H39    1 N39
END   
HET    6EG             80
HETNAM     6EG N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybu
HETNAM   2 6EG tyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phen
HETNAM   3 6EG ylalaninamide
FORMUL      6EG    C34 H38 N4 O4

RESIDUE   6EH     62
CONECT      C2     4 N    C1   H1   H2
CONECT      C3     4 C    N    H3   H4
CONECT      C11    4 O10  H5   H6   H7
CONECT      C12    4 C13  C6   C14  H8
CONECT      C13    3 C12  C15  C19
CONECT      C15    3 C13  C16  H9
CONECT      C18    3 C17  C19  H10
CONECT      C20    3 C21  C14  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C      4 C3   O    C28  H14
CONECT      N      3 C2   C3   H15
CONECT      O      2 C    C1
CONECT      C1     4 C2   O    H17  H18
CONECT      C4     3 O5   C6   N25
CONECT      O5     1 C4
CONECT      C6     4 C12  C4   N7   H19
CONECT      N7     3 C6   C8   H20
CONECT      C8     3 N7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C11  C8
CONECT      C14    3 C12  C20  C24
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C18  C16  H22
CONECT      C19    3 C13  C18  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C14  C23  H25
CONECT      N25    3 C4   C26  H26
CONECT      C26    4 N25  C27  H27  H28
CONECT      C27    4 C26  C28  H29  H30
CONECT      C28    4 C    C27  H31  H32
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C
CONECT      H15    1 N
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C6
CONECT      H20    1 N7
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 N25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C28
END   
HET    6EH             62
HETNAM     6EH Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]prop
HETNAM   2 6EH yl}-beta-phenyl-L-phenylalaninamide
FORMUL      6EH    C24 H31 N3 O4

RESIDUE   6EI     20
CONECT      C6     3 C8   C9   C12
CONECT      C7     3 O2   C10  C11
CONECT      S1     4 O2   O3   O4   O5
CONECT      O2     2 C7   S1
CONECT      O3     1 S1
CONECT      O4     2 S1   H1
CONECT      O5     1 S1
CONECT      C8     3 C6   C10  HC8
CONECT      C9     3 C6   C11  HC9
CONECT      C10    3 C7   C8  HC10
CONECT      C11    3 C7   C9  HC11
CONECT      C12    4 C6  H12C H12B H12A
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     H12C    1 C12
CONECT     H12B    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 O4
END   
HET    6EI             20
HETSYN     6EI p-Cresol sulfate
HETNAM     6EI (4-methylphenyl) hydrogen sulfate
FORMUL      6EI    C7 H8 O4 S1

RESIDUE   6EJ     59
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C34
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N10  O9
CONECT      C17    4 C16  C18  H4   H5
CONECT      C20    4 C19  N15  H6   H7
CONECT      C22    4 C23  N21  H8   H26
CONECT      C24    3 C25  C23  H9
CONECT      C28    4 C27  O29  H10  H11
CONECT      C3     3 C4   C2   H12
CONECT      C33    3 C34  C2   C12
CONECT      C34    3 C5   C33  N10
CONECT      C25    3 C24  C30  O26
CONECT      C2     3 C3   C33  F1
CONECT      C23    3 C22  C24  N32
CONECT      C30    3 C25  N31  O29
CONECT      C19    4 C20  C18  H13  H14
CONECT      C16    4 C17  N15  H15  H16
CONECT      C11    4 C12  N10  H17  H18
CONECT      C27    4 C28  O26  H19  H20
CONECT      C12    4 C33  C11  C14  H21
CONECT      C18    4 C17  C19  N21  H22
CONECT      C14    4 C12  N15  H23  H24
CONECT      N32    2 C23  N31
CONECT      N31    2 C30  N32
CONECT      N10    3 C8   C34  C11
CONECT      N15    3 C20  C16  C14
CONECT      N21    3 C22  C18  H25
CONECT      O9     1 C8
CONECT      O26    2 C25  C27
CONECT      O29    2 C28  C30
CONECT      F1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C3
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C12
CONECT      H22    1 C18
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H26    1 C22
CONECT      H25    1 N21
END   
HET    6EJ             59
HETNAM     6EJ (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3
HETNAM   2 6EJ -yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-di
HETNAM   3 6EJ hydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
FORMUL      6EJ    C24 H26 F1 N5 O3

RESIDUE   6EK     80
CONECT      C10    3 C09  N04  O05
CONECT      C15    3 N06  C16  H1
CONECT      C17    3 C11  O02  O03
CONECT      C20    4 C19  O07  H2   H3
CONECT      C21    3 O07  N07  O08
CONECT      C22    4 C09  C23  H4   H5
CONECT      C24    3 N08  N09  N
CONECT      C01    4 C02  C05  H6   H7
CONECT      C02    4 C01  C03  H8   H9
CONECT      C03    4 C02  N01  H10  H11
CONECT      N01    3 C03  C04  H12
CONECT      C04    4 N01  C05  C06  H14
CONECT      C05    4 C01  C04  O01  H15
CONECT      O01    2 C05  H16
CONECT      C06    3 C04  N02  O06
CONECT      N02    3 C06  C07  H17
CONECT      C07    4 N02  C08  C18  H18
CONECT      C08    3 C07  N03  O04
CONECT      N03    3 C08  C09  H19
CONECT      C09    4 C10  C22  N03  H20
CONECT      N04    3 C10  C11  H21
CONECT      C11    4 C17  N04  C12  H22
CONECT      C12    4 C11  O09  C16  H23
CONECT      O09    2 C12  H24
CONECT      N05    3 C14  C16  H25
CONECT      C14    3 N05  N06  CL
CONECT      N06    2 C15  C14
CONECT      C16    3 C15  C12  N05
CONECT      CL     1 C14
CONECT      O02    1 C17
CONECT      O03    2 C17  H27
CONECT      O04    1 C08
CONECT      O05    1 C10
CONECT      O06    1 C06
CONECT      C18    4 C07  C19  H28  H29
CONECT      C19    4 C20  C18  O    H30
CONECT      O07    2 C20  C21
CONECT      N07    3 C21  H31  H32
CONECT      O08    1 C21
CONECT      O      2 C19  H33
CONECT      C23    3 C22  N08  C
CONECT      N08    3 C24  C23  H34
CONECT      C      3 C23  N09  H35
CONECT      N09    2 C24  C
CONECT      N      3 C24  H37  H38
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 N01
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 O01
CONECT      H17    1 N02
CONECT      H18    1 C07
CONECT      H19    1 N03
CONECT      H20    1 C09
CONECT      H21    1 N04
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 O09
CONECT      H25    1 N05
CONECT      H27    1 O03
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 N07
CONECT      H32    1 N07
CONECT      H33    1 O
CONECT      H34    1 N08
CONECT      H35    1 C
CONECT      H37    1 N
CONECT      H38    1 N
END   
HET    6EK             80
HETNAM     6EK (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4
HETNAM   2 6EK S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypip
HETNAM   3 6EK eridin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]am
HETNAM   4 6EK ino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic a
HETNAM   5 6EK cid
FORMUL      6EK    C24 H35 Cl1 N10 O10

RESIDUE   6EL     29
CONECT      O      1 C
CONECT      C      3 O    NE2  CA
CONECT      NE2    3 C    CD   H1
CONECT      CD     3 NE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 C    CB   N    H6
CONECT      N      3 CA   CAN  CAO
CONECT      CAN    3 N    OAC  CAP
CONECT      OAC    1 CAN
CONECT      CAO    3 N    OAD  CAQ
CONECT      OAD    1 CAO
CONECT      CAQ    3 CAO  CAP  CAH
CONECT      CAP    3 CAN  CAQ  CAG
CONECT      CAH    3 CAQ  CAF  H7
CONECT      CAF    3 CAH  CAE  H8
CONECT      CAE    3 CAF  CAG  H9
CONECT      CAG    3 CAP  CAE  H10
CONECT      H1     1 NE2
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 CAE
CONECT      H10    1 CAG
END   
HET    6EL             29
HETNAM     6EL 2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindo
HETNAM   2 6EL le-1,3-dione
FORMUL      6EL    C13 H10 N2 O4

RESIDUE   6EM     27
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C5   N4   H6
CONECT      C5     3 C3   O6   N7
CONECT      C8     4 N4   H7   H8   H9
CONECT      C9     4 N4   H10  H11  H12
CONECT      C10    4 N4   H13  H14  H15
CONECT      O6     1 C5
CONECT      N7     3 C5   H16  H17
CONECT      N4     4 C3   C8   C9   C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N7
CONECT      H17    1 N7
END   
HET    6EM             27
HETNAM     6EM (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium
FORMUL      6EM    C7 H17 N2 O1 1+

RESIDUE   6EN     32
CONECT      C15    3 C20  N13  N16
CONECT      C17    3 N16  C18  H1
CONECT      C20    3 C15  C11  C19
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  N07  H4
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  H5
CONECT      C09    3 C04  C08  N10
CONECT      N10    3 C09  C11  H6
CONECT      C11    3 C20  N10  C12
CONECT      C12    3 C11  N13  H7
CONECT      N13    3 C15  C12  C14
CONECT      C14    4 N13  H8   H9   H10
CONECT      N16    2 C15  C17
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C20  C18  H12
CONECT      H1     1 C17
CONECT      H2     1 O01
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 N10
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C18
CONECT      H12    1 C19
END   
HET    6EN             32
HETNAM     6EN 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridi
HETNAM   2 6EN ne-4-carboxylic acid
FORMUL      6EN    C14 H12 N4 O2

RESIDUE   6EO     31
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C09  C14  H2
CONECT      C17    3 C05  N18  H3
CONECT      C20    3 C04  C19  H4
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H5
CONECT      C04    3 C20  C02  C05
CONECT      C05    3 C17  C04  N06
CONECT      N06    3 C05  C07  H6
CONECT      C07    3 N06  C08  O16
CONECT      C08    4 C07  C09  H7   H8
CONECT      C09    3 C10  C15  C08
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C15  C12  H10
CONECT      O16    1 C07
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  H11
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 O03
CONECT      H6     1 N06
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C19
END   
HET    6EO             31
HETNAM     6EO 3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic 
HETNAM   2 6EO acid
FORMUL      6EO    C14 H11 Cl1 N2 O3

RESIDUE   6EP     38
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 O12  C14  H2   H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  CL1  C19
CONECT      C20    3 C21  C14  C19
CONECT      C21    4 C20  H5   H6   H7
CONECT      C24    3 C04  C23  H8
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H9
CONECT      C04    3 C24  C02  C05
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  N07  N22
CONECT      N07    3 C06  N08  C11
CONECT      N08    2 N07  C09
CONECT      C09    3 C10  N08  H11
CONECT      C11    3 C10  N07  O12
CONECT      O12    2 C13  C11
CONECT      C14    3 C13  C15  C20
CONECT      C16    3 C15  C17  H12
CONECT      CL1    1 C17
CONECT      C19    3 C17  C20  H13
CONECT      N22    2 C06  C23
CONECT      C23    3 C24  N22  H14
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 O03
CONECT      H10    1 C05
CONECT      H11    1 C09
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C23
END   
HET    6EP             38
HETNAM     6EP 2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl
HETNAM   2 6EP }pyridine-4-carboxylic acid
FORMUL      6EP    C17 H14 Cl1 N3 O3

RESIDUE   6EQ     42
CONECT      CAO    3 CAW  CAV  H1
CONECT      CAW    3 CAO  OAD  CAZ
CONECT      OAD    2 CAW  H2
CONECT      CAZ    3 CAW  CAS  CAN
CONECT      CAS    3 CAZ  OAC  OAA
CONECT      OAC    1 CAS
CONECT      OAA    2 CAS  H3
CONECT      CAN    3 CAZ  CAM  H4
CONECT      CAM    3 CAN  CAV  H5
CONECT      CAV    3 CAO  CAM  NAR
CONECT      NAR    3 CAV  CAT  H6
CONECT      CAT    3 NAR  OAB  NAQ
CONECT      OAB    1 CAT
CONECT      NAQ    3 CAT  CAU  H7
CONECT      CAU    3 NAQ  CAP  CAI
CONECT      CAP    3 CAU  CAY  H8
CONECT      CAI    3 CAU  CAH  H9
CONECT      CAH    3 CAI  CAL  H10
CONECT      CAL    3 CAH  CAY  H11
CONECT      CAY    3 CAP  CAL  CAX
CONECT      CAX    3 CAY  CAJ  CAK
CONECT      CAJ    3 CAX  CAF  H12
CONECT      CAF    3 CAJ  CAE  H13
CONECT      CAE    3 CAF  CAG  H14
CONECT      CAG    3 CAE  CAK  H15
CONECT      CAK    3 CAX  CAG  H16
CONECT      H1     1 CAO
CONECT      H2     1 OAD
CONECT      H3     1 OAA
CONECT      H4     1 CAN
CONECT      H5     1 CAM
CONECT      H6     1 NAR
CONECT      H7     1 NAQ
CONECT      H8     1 CAP
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAL
CONECT      H12    1 CAJ
CONECT      H13    1 CAF
CONECT      H14    1 CAE
CONECT      H15    1 CAG
CONECT      H16    1 CAK
END   
HET    6EQ             42
HETNAM     6EQ 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxyben
HETNAM   2 6EQ zoic acid
FORMUL      6EQ    C20 H16 N2 O4

RESIDUE   6ER     71
CONECT      C01    4 C02 H011 H013  C1
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    3 C04  O06  O07
CONECT      O06    1 C05
CONECT      O07    2 C05  C08
CONECT      C08    4 O07  C09 H081 H082
CONECT      C09    4 C08  C10  O22 H091
CONECT      C10    4 C09  O11 H102 H101
CONECT      O11    2 C10  P12
CONECT      P12    4 O11  O13  O14  O15
CONECT      O13    2 P12  H1
CONECT      O14    1 P12
CONECT      O15    2 P12  C16
CONECT      C16    4 O15  C17 H162 H161
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    4 C17  C19  C20  C21
CONECT      C19    4 N18 H193 H191 H192
CONECT      C20    4 N18 H202 H203 H201
CONECT      C21    4 N18 H213 H212 H211
CONECT      O22    2 C09  C23
CONECT      C23    3 O22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H293 H292
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
xxCONECT      H1     1 O13
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT      C1     4 C01  H2   H3   H4
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
END   
HET    6ER             71
HETNAM     6ER (S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethy
HETNAM   2 6ER l)phosphate
FORMUL      6ER    C20 H41 N1 O8 P1

RESIDUE   6ES     83
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    3 C04  O06  O07
CONECT      O06    1 C05
CONECT      O07    2 C05  C08
CONECT      C08    4 O07  C09 H082 H081
CONECT      C09    4 C08  C10  O27 H091
CONECT      C10    4 C09  O11 H102 H101
CONECT      O11    2 C10  P12
CONECT      P12    4 O11  O13  O14  O15
CONECT      O13    2 P12  H1
CONECT      O14    1 P12
CONECT      O15    2 P12  C16
CONECT      C16    4 O15  C17  C21 H161
CONECT      C17    4 C16  C18  O26 H171
CONECT      C18    4 C17  C19  O25 H181
CONECT      C19    4 C18  C20  O24 H191
CONECT      C20    4 C19  C21  O23 H201
CONECT      C21    4 C16  C20  O22 H211
CONECT      O22    2 C21 H221
CONECT      O23    2 C20 H231
CONECT      O24    2 C19 H241
CONECT      O25    2 C18 H251
CONECT      O26    2 C17 H261
CONECT      O27    2 C09  C28
CONECT      C28    3 O27  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C28  C31 H302 H301
CONECT      C31    4 C30  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H382 H381 H383
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
xxCONECT      H1     1 O13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 O22
CONECT     H231    1 O23
CONECT     H241    1 O24
CONECT     H251    1 O25
CONECT     H261    1 O26
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H383    1 C38
END   
HET    6ES             83
HETNAM     6ES (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pen
HETNAM   2 6ES tahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy
HETNAM   3 6ES )propan-2-yl decanoate
FORMUL      6ES    C24 H45 O13 P1

RESIDUE   6ET     46
CONECT      C10    3 C04  C09  C11
CONECT      C17    4 N16  C18 H172 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C24  CL2
CONECT      C24    3 C22  C25 H241
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C10  C03  C05
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  N08 H071 H072
CONECT      N08    3 C07  C09  C14
CONECT      C09    4 C10  N08 H091 H092
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C02  C11  O13
CONECT      O13    2 C12 H131
CONECT      C14    3 N08  S15  N16
CONECT      S15    1 C14
CONECT      N16    3 C17  C14 H161
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C20  C18  C25
CONECT      CL2    1 C22
CONECT      C25    3 C24  C19 H251
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H011    1 O01
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H111    1 C11
CONECT     H131    1 O13
CONECT     H161    1 N16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H251    1 C25
END   
HET    6ET             46
HETSYN     6ET N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetra
HETSYN   2 6ET hydro-2H-2-benzazepine-2-carbothioamide
HETNAM     6ET capsazepine
FORMUL      6ET    C19 H21 Cl1 N2 O2 S1

RESIDUE   6EU     86
CONECT      CBT    4 OAH  H1   H2   H3
CONECT      OAH    2 CBT  CBQ
CONECT      CBQ    3 OAH  CBO  CBS
CONECT      CBO    3 CBQ  CBN  HBS
CONECT      CBS    3 CBQ  OAI  CBR
CONECT      OAI    2 CBS  HAI
CONECT      CBR    3 CBS  CBP  HBU
CONECT      CBP    3 CBR  CBN  HBT
CONECT      CBN    3 CBO  CBP  CBM
CONECT      CBM    4 CBN  CBK  H4   H5
CONECT      CBK    3 CBM  OAG  OAF
CONECT      OAG    1 CBK
CONECT      OAF    2 CBK  CBC
CONECT      CBC    4 OAF  CAX  H6   H7
CONECT      CAX    3 CBC  CAS  CAU
CONECT      CAS    3 CAX  CAK  H8
CONECT      CAK    4 CAS  CAJ  CAL  H9
CONECT      CAU    4 CAX  CAR  H10  H11
CONECT      CAR    4 CAU  OAD  CAZ  CAO
CONECT      OAD    2 CAR  HAD
CONECT      CAZ    3 CAR  OAE  CBA
CONECT      OAE    1 CAZ
CONECT      CBA    3 CAZ  CBF  CAW
CONECT      CBF    4 CBA  H12  H13  H14
CONECT      CAW    3 CBA  CAO  H15
CONECT      CAO    4 CAR  CAW  CAJ  H16
CONECT      CAJ    4 CAK  CAO  OAA  CAN
CONECT      OAA    2 CAJ  CAQ
CONECT      CAN    4 CAJ  CAT  CAP  H17
CONECT      CAT    4 CAN  H18  H19  H20
CONECT      CAP    4 CAN  CAM  H21  H22
CONECT      CAM    4 CAP  CAV  OAC  CAL
CONECT      CAV    3 CAM  CBB  CBD
CONECT      CBB    3 CAV  H24  H25
CONECT      CBD    4 CAV  H27  H28  H29
CONECT      OAC    2 CAM  CAQ
CONECT      CAL    4 CAK  CAM  OAB  H30
CONECT      OAB    2 CAL  CAQ
CONECT      CAQ    4 OAA  OAC  OAB  CAY
CONECT      CAY    4 CAQ  CBE  H31  H32
CONECT      CBE    3 CAY  CBG  CBH
CONECT      CBG    3 CBE  CBI  HBL
CONECT      CBI    3 CBG  CBL  HBN
CONECT      CBL    3 CBI  CBJ  HBP
CONECT      CBJ    3 CBL  CBH  HBO
CONECT      CBH    3 CBE  CBJ  HBM
CONECT      H1     1 CBT
CONECT      H2     1 CBT
CONECT      H3     1 CBT
CONECT      HBS    1 CBO
CONECT      HAI    1 OAI
CONECT      HBU    1 CBR
CONECT      HBT    1 CBP
CONECT      H4     1 CBM
CONECT      H5     1 CBM
CONECT      H6     1 CBC
CONECT      H7     1 CBC
CONECT      H8     1 CAS
CONECT      H9     1 CAK
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      HAD    1 OAD
CONECT      H12    1 CBF
CONECT      H13    1 CBF
CONECT      H14    1 CBF
CONECT      H15    1 CAW
CONECT      H16    1 CAO
CONECT      H17    1 CAN
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H24    1 CBB
CONECT      H25    1 CBB
CONECT      H27    1 CBD
CONECT      H28    1 CBD
CONECT      H29    1 CBD
CONECT      H30    1 CAL
CONECT      H31    1 CAY
CONECT      H32    1 CAY
CONECT      HBL    1 CBG
CONECT      HBN    1 CBI
CONECT      HBP    1 CBL
CONECT      HBO    1 CBJ
CONECT      HBM    1 CBH
END   
HET    6EU             86
HETSYN     6EU RTX
HETNAM     6EU resiniferatoxin
FORMUL      6EU    C37 H40 O9

RESIDUE   6EV     21
CONECT      C10    3 C09  H1   H2
CONECT      C01    4 S02  H4   H5   H6
CONECT      S02    2 C01  C03
CONECT      C03    3 S02  S04  C23
CONECT      S04    2 C03  C05
CONECT      C05    3 S04  C06  H7
CONECT      C06    3 C05  C07  C23
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  C21
CONECT      C21    3 C09  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C03  C06  C21
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
END   
HET    6EV             21
HETNAM     6EV 5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-
HETNAM   2 6EV one
FORMUL      6EV    C10 H8 O1 S2

RESIDUE   6EW     60
CONECT      O1     1 S
CONECT      S      4 O1   O4   C16  N1
CONECT      O4     1 S
CONECT      C16    3 S    C23  C17
CONECT      C23    3 C16  C21  H1
CONECT      C21    3 C23  C22  C19
CONECT      C22    4 C21  H2   H3   H4
CONECT      C19    3 C21  C20  C18
CONECT      C20    4 C19  H5   H6   H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      N1     3 S    C1   C3
CONECT      C1     4 N1   C2   H10  H11
CONECT      C2     4 C1   F3   F2   F1
CONECT      F3     1 C2
CONECT      F2     1 C2
CONECT      F1     1 C2
CONECT      C3     3 N1   C15  C4
CONECT      C15    3 C3   C14  H12
CONECT      C14    3 C15  C11  H13
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C11  O2
CONECT      C11    3 C14  C5   N2
CONECT      N2     3 C11  C12  C10
CONECT      C12    4 N2   C13  H15  H16
CONECT      C13    4 C12  H17  H18  H19
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   C7   H20  H21
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H22  H23  H24
CONECT      C9     4 C7   H25  H26  H27
CONECT      C10    3 N2   C7   O3
CONECT      O3     1 C10
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C4
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C9
END   
HET    6EW             60
HETNAM     6EW N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-be
HETNAM   2 6EW nzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)b
HETNAM   3 6EW enzene-1-sulfonamide
FORMUL      6EW    C23 H27 F3 N2 O4 S1

RESIDUE   6EX     14
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    3 CAA  OAB  NAH
CONECT      OAB    1 CAG
CONECT      NAH    3 CAG  CAD  CAE
CONECT      CAD    3 NAH  CAC  H4
CONECT      CAC    3 CAD  NAF  H5
CONECT      NAF    2 CAC  CAE
CONECT      CAE    3 NAH  NAF  H6
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
END   
HET    6EX             14
HETNAM     6EX 1-(1H-imidazol-1-yl)ethan-1-one
FORMUL      6EX    C5 H6 N2 O1

RESIDUE   6EY     44
CONECT      C4     3 C13  C2   S5
CONECT      C6     3 C11  C7   S5
CONECT      C11    3 C6   C10  CL
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C4   N14  O28
CONECT      C3     4 C2   C15  H5   H6
CONECT      O1     2 C2   H7
CONECT      C2     3 C4   C3   O1
CONECT      S5     2 C4   C6
CONECT      CL     1 C11
CONECT      N14    3 C13  C15  H8
CONECT      C15    4 C3   N14  C16  C21
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  S18  H9
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  C20  H10
CONECT      C20    3 C16  C19  H11
CONECT      C21    3 C15  C22  C27
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  O26  C27
CONECT      O26    2 C25  H15
CONECT      C27    3 C21  C25  H16
CONECT      O28    1 C13
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O1
CONECT      H8     1 N14
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 O26
CONECT      H16    1 C27
END   
HET    6EY             44
HETNAM     6EY (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydrox
HETNAM   2 6EY yphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one
FORMUL      6EY    C21 H16 Cl1 N1 O3 S2

RESIDUE   6EZ     46
CONECT      C2     3 C3   C7   F1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C9     3 C10  C8   H5
CONECT      C10    3 C9   C22  N11
CONECT      C12    3 O13  N11  C14
CONECT      O13    1 C12
CONECT      C15    4 C16  C14  H6   H7
CONECT      C16    4 C15  C17  O21  H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  O21  H13
CONECT      C20    4 C19  C14  H14  H15
CONECT      C22    3 C10  C24  N23
CONECT      C24    3 C22  C25  H16
CONECT      F1     1 C2
CONECT      C8     3 C5   C9   C25
CONECT      N11    3 C10  C12  H17
CONECT      C14    4 C12  C15  C20  H18
CONECT      O21    2 C16  C19
CONECT      N23    3 C22  H19  H20
CONECT      C25    3 C24  C8   H21
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C24
CONECT      H17    1 N11
CONECT      H18    1 C14
CONECT      H19    1 N23
CONECT      H20    1 N23
CONECT      H21    1 C25
END   
HET    6EZ             46
HETNAM     6EZ (3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxa
HETNAM   2 6EZ bicyclo[3.2.1]octane-3-carboxamide
FORMUL      6EZ    C20 H21 F1 N2 O2

RESIDUE   6F0     17
CONECT      OAB    1 CAH
CONECT      CAH    3 OAB  OAC  CAK
CONECT      OAC    2 CAH  H1
CONECT      CAK    3 CAH  CAJ  CAI
CONECT      CAJ    3 CAK  FAD  CAG
CONECT      FAD    1 CAJ
CONECT      CAG    3 CAJ  CAE  H2
CONECT      CAE    3 CAG  CAF  H3
CONECT      CAF    3 CAE  CAI  H4
CONECT      CAI    3 CAK  CAF  NAA
CONECT      NAA    3 CAI  H5   H6
CONECT      H1     1 OAC
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 NAA
CONECT      H6     1 NAA
END   
HET    6F0             17
HETSYN     6F0 6-fluoroanthranilate
HETNAM     6F0 2-azanyl-6-fluoranyl-benzoic acid
FORMUL      6F0    C7 H6 F1 N1 O2

RESIDUE   6F1     51
CONECT      C13    3 C14  C12  H1
CONECT      C14    3 C13  C15  C16
CONECT      O2     1 S
CONECT      C19    3 C2   C8   H2
CONECT      C15    4 C14  H3   H4   H5
CONECT      C16    3 C14  C17  C18
CONECT      C1     4 O1   C    H6   H7
CONECT      C12    3 C13  C11  H8
CONECT      C10    4 C9   F1   F    F2
CONECT      O1     2 C1   C2
CONECT      N1     3 C8   C9   S
CONECT      C4     4 C5   N    H9   H10
CONECT      C5     4 C4   H11  H12  H13
CONECT      C3     3 C2   C6   N
CONECT      C2     3 C19  O1   C3
CONECT      C8     3 C19  N1   C7
CONECT      C7     3 C8   C6   H14
CONECT      C6     3 C3   C7   H15
CONECT      O3     1 S
CONECT      C11    3 C12  C18  S
CONECT      C17    4 C16  H16  H17  H18
CONECT      C18    3 C16  C11  H19
CONECT      C9     4 C10  N1   H20  H21
CONECT      N      3 C4   C3   C
CONECT      C      3 C1   N    O
CONECT      O      1 C
CONECT      F1     1 C10
CONECT      F      1 C10
CONECT      F2     1 C10
CONECT      S      4 O2   N1   O3   C11
CONECT      H1     1 C13
CONECT      H2     1 C19
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C12
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C9
CONECT      H21    1 C9
END   
HET    6F1             51
HETNAM     6F1 N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,
HETNAM   2 6F1 4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamid
HETNAM   3 6F1 e
FORMUL      6F1    C20 H21 F3 N2 O4 S1

RESIDUE   6F2     66
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C38
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C37
CONECT      C06    3 N05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  C09  C36
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C36
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  N35
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  C34
CONECT      C17    3 C16  C18  C33
CONECT      C18    3 C17  CL   C20
CONECT      CL     1 C18
CONECT      C20    3 C18  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  C33
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  N32
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  N27  H26
CONECT      N27    3 C26  C28  N29
CONECT      C28    4 N27 H281 H282 H283
CONECT      N29    2 N27  C30
CONECT      C30    3 C25  N29  C31
CONECT      C31    4 C30 H311 H312 H313
CONECT      N32    2 C24  C33
CONECT      C33    3 C17  C22  N32
CONECT      C34    3 C16  N35  H34
CONECT      N35    2 N14  C34
CONECT      C36    3 C08  C12  H36
CONECT      C37    4 N05  C38 H371 H372
CONECT      C38    4 N02  C37 H381 H382
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H09    1 C09
CONECT      H36    1 C36
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H34    1 C34
CONECT      H20    1 C20
CONECT      H23    1 N23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    6F2             66
HETNAM     6F2 [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imi
HETNAM   2 6F2 dazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-
HETNAM   3 6F2 methylpiperazin-1-yl)methanone
FORMUL      6F2    C27 H28 Cl1 N9 O1

RESIDUE   6F3     33
CONECT      C8     3 C7   C9   H1
CONECT      C4     3 C5   C3   C7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   S1   C1
CONECT      C2     3 C1   C3   H3
CONECT      N1     3 C12  C11  H13
CONECT      N2     3 S1   C14  H4
CONECT      O4     1 S1
CONECT      S1     4 C6   N2   O4   O3
CONECT      O3     1 S1
CONECT      C14    4 N2   H5   H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C3     3 C4   C2   H9
CONECT      C7     3 C8   C4   O1
CONECT      O1     2 C7   C10
CONECT      C10    3 O1   C13  C9
CONECT      C13    3 C10  C12  H10
CONECT      C12    3 N1   C13  H12
CONECT      C11    3 N1   O2   C9
CONECT      O2     1 C11
CONECT      C9     3 C8   C10  C11
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C13
CONECT      H12    1 C12
CONECT      H13    1 N1
END   
HET    6F3             33
HETNAM     6F3 N-methyl-3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)be
HETNAM   2 6F3 nzenesulfonamide
FORMUL      6F3    C14 H12 N2 O4 S1

RESIDUE   6F4     21
CONECT      CAB    3 CAA  CAC  H1
CONECT      CAA    3 CAB  CAE  H2
CONECT      CAE    3 CAA  SAD  H3
CONECT      SAD    2 CAE  CAC
CONECT      CAC    3 CAB  SAD  CAF
CONECT      CAF    4 CAC  NAG  H4   H5
CONECT      NAG    3 CAF  CAH  H6
CONECT      CAH    3 NAG  SAJ  NAI
CONECT      SAJ    2 CAH  CAK
CONECT      NAI    2 CAH  NAL
CONECT      NAL    2 NAI  CAK
CONECT      CAK    3 SAJ  NAL  NAM
CONECT      NAM    3 CAK  H7   H8
CONECT      H1     1 CAB
CONECT      H2     1 CAA
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 NAG
CONECT      H7     1 NAM
CONECT      H8     1 NAM
END   
HET    6F4             21
HETNAM     6F4 N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diam
HETNAM   2 6F4 ine
FORMUL      6F4    C7 H8 N4 S2

RESIDUE   6F5     26
CONECT      CAB    4 CAC  H1   H2   H3
CONECT      CAC    4 CAB  CAD  CAE  H4
CONECT      CAD    4 CAC  H5   H6   H7
CONECT      CAE    4 CAC  CAF  H8   H9
CONECT      CAF    4 CAE  CAG  H10  H11
CONECT      CAG    4 CAF  CAH  H12  H13
CONECT      CAH    4 CAG  CAI  H14  H15
CONECT      CAI    3 CAH  OAJ  O1
CONECT      OAJ    1 CAI
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      O1     2 CAI  H16
CONECT      H16    1 O1
END   
HET    6F5             26
HETNAM     6F5 6-methylheptanoic acid
FORMUL      6F5    C8 H16 O2

RESIDUE   6F7     36
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H2   H3   H4
CONECT      C6     3 N1   C5   H5
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      C2'    4 C1'  O2'  C3'  H7
CONECT      O2'    2 C2'  H8
CONECT      C3'    4 C2'  C4'  H9   H10
CONECT      C4'    4 C3'  O4'  C5'  H11
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H12  H13
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  O1
CONECT      OP1    2 P    H14
CONECT      OP2    1 P
CONECT      O1     2 P    H15
CONECT      H1     1 N3
CONECT      H2     1 C5M
CONECT      H3     1 C5M
CONECT      H4     1 C5M
CONECT      H5     1 C6
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C3'
CONECT      H10    1 C3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
xxCONECT      H14    1 OP1
xxCONECT      H15    1 O1
END   
HET    6F7             36
HETNAM     6F7 3'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)
FORMUL      6F7    C10 H15 N2 O8 P1

RESIDUE   6F8     55
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      CAK    4 CAA  CAM  H4   H5
CONECT      CAM    4 CAK  CAF  H6   H7
CONECT      CAF    3 CAM  CAD  H8
CONECT      CAD    3 CAF  CAL  H9
CONECT      CAL    4 CAD  CAE  H10  H11
CONECT      CAE    3 CAL  CAG  H12
CONECT      CAG    3 CAE  CAN  H13
CONECT      CAN    4 CAG  CAO  H14  H15
CONECT      CAO    4 CAN  CAP  H16  H17
CONECT      CAP    4 CAO  CAQ  H18  H19
CONECT      CAQ    4 CAP  CAR  H20  H21
CONECT      CAR    4 CAQ  CAS  H22  H23
CONECT      CAS    4 CAR  CAT  H24  H25
CONECT      CAT    4 CAS  CAW  H26  H27
CONECT      CAW    3 CAT  CAJ  CAV
CONECT      CAJ    3 CAW  CAH  H28
CONECT      CAH    3 CAJ  CAI  H29
CONECT      CAI    3 CAH  CAU  H30
CONECT      CAU    3 CAI  OAB  CAV
CONECT      OAB    2 CAU  H31
CONECT      CAV    3 CAW  CAU  OAC
CONECT      OAC    2 CAV  H32
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAF
CONECT      H9     1 CAD
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAE
CONECT      H13    1 CAG
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H24    1 CAS
CONECT      H25    1 CAS
CONECT      H26    1 CAT
CONECT      H27    1 CAT
CONECT      H28    1 CAJ
CONECT      H29    1 CAH
CONECT      H30    1 CAI
CONECT      H31    1 OAB
CONECT      H32    1 OAC
END   
HET    6F8             55
HETNAM     6F8 3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
FORMUL      6F8    C21 H32 O2

RESIDUE   6F9     70
CONECT      O3     2 C21  C26
CONECT      C4     4 O    C3   H1   H2
CONECT      C5     3 C6   C11  O
CONECT      O4     1 C2
CONECT      C6     3 C5   C7   C8
CONECT      N1     3 C12  C13  H3
CONECT      C7     4 C6   N    H4   H5
CONECT      C8     3 C6   C9   H6
CONECT      N2     3 C18  C17  C16
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 N1   C11  O1
CONECT      C13    4 N1   C14  C18  H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C2     3 O4   C1   N
CONECT      C1     4 C2   C    H14  H15
CONECT      C      4 C1   H16  H17  H18
CONECT      N      3 C7   C2   C3
CONECT      C19    3 C9   C24  C20
CONECT      C24    3 C19  C23  H19
CONECT      C23    3 C24  O2   C22
CONECT      O2     2 C23  C25
CONECT      C25    4 O2   H20  H21  H22
CONECT      C22    3 C23  C21  H23
CONECT      C21    3 O3   C22  C20
CONECT      C26    4 O3   H24  H25  H26
CONECT      C20    3 C19  C21  H27
CONECT      O      2 C4   C5
CONECT      C3     4 C4   N    H28  H29
CONECT      O1     1 C12
CONECT      C18    4 N2   C13  H30  H31
CONECT      C17    4 N2   H32  H33  H34
CONECT      C16    4 N2   C15  H35  H36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C22
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C20
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C16
CONECT      H36    1 C16
END   
HET    6F9             70
HETNAM     6F9 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]
HETNAM   2 6F9 -4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-car
HETNAM   3 6F9 boxamide
FORMUL      6F9    C27 H35 N3 O5

RESIDUE   6FA     87
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  O6   C7
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    PA
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4X
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5X
CONECT      C5X    3 N7A  C6A  C4X
CONECT      C6A    3 C5X  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4X
CONECT      C4X    3 N9A  C5X  N3A
CONECT      HN3    1 N3
CONECT      HO6    1 O6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
END   
HET    6FA             87
HETNAM     6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      6FA    C27 H33 N9 O16 P2

RESIDUE   6FB     23
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 C5   C9   N3
CONECT      N2     3 C7   H3   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C    C3
CONECT      N3     2 C7   C8
CONECT      C      3 C10  C1   H6
CONECT      C3     3 C4   C10  C2
CONECT      C2     3 C3   N    H7
CONECT      N      2 C2   C1
CONECT      C1     3 C    N    H8
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C9
CONECT      H6     1 C
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    6FB             23
HETNAM     6FB pyrido[3,4-g]quinazolin-2-amine
FORMUL      6FB    C11 H8 N4

RESIDUE   6FC     40
CONECT      OP1    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4' H4'1
CONECT      C3'    4 C4'  O3'  C2' H3'1
CONECT      O3'    2 C3'  H2
CONECT      C7'    4 F1'  F2'  F3'  S2'
CONECT      F1'    1 C7'
CONECT      F2'    1 C7'
CONECT      F3'    1 C7'
CONECT      C2'    4 C3'  S2'  C1' H2'1
CONECT      S2'    2 C7'  C2'
CONECT      C1'    4 C2'  O4'  N1  H1'1
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      OP2    2 P    H3
xxCONECT      H1     1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H3'1    1 C3'
CONECT      H2     1 O3'
CONECT     H2'1    1 C2'
CONECT     H1'1    1 C1'
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H41    1 N4
CONECT      H42    1 N4
xxCONECT      H3     1 OP2
CONECT      OP3    2 P    H5
CONECT      H4     1 P
xxCONECT      H5     1 OP3
END   
HET    6FC             40
HETNAM     6FC 2'-trifluoromethylthio-2'-deoxycytidine
FORMUL      6FC    C10 H15 F3 N3 O7 P1 S1

RESIDUE   6FD     25
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 C5   C9   N3
CONECT      N2     3 C7   H3   H4
CONECT      C9     3 C8   C10  N4
CONECT      C10    3 C9   C    C3
CONECT      N3     2 C7   C8
CONECT      N4     3 C9   H5   H6
CONECT      C      3 C10  C1   H7
CONECT      C3     3 C4   C10  C2
CONECT      C2     3 C3   N    H8
CONECT      N      2 C2   C1
CONECT      C1     3 C    N    H9
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 N4
CONECT      H6     1 N4
CONECT      H7     1 C
CONECT      H8     1 C2
CONECT      H9     1 C1
END   
HET    6FD             25
HETNAM     6FD pyrido[3,4-g]quinazoline-2,10-diamine
FORMUL      6FD    C11 H9 N5

RESIDUE   6FE     55
CONECT      C1     4 N1  H11C H12C H13C
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1  H21C H22C H23C
CONECT      C3     4 N1   C4   C39  H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C38
CONECT      C7     3 C6   C8   C30
CONECT      C8     3 C7   C9   C29
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O1   C28
CONECT      O1     2 C11  C12
CONECT      C12    4 O1  H121 H122 H123
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C8   C28  H29
CONECT      C30    3 C7   C31  C37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N6   C36
CONECT      N6     3 C33  C34  C35
CONECT      C34    4 N6  H341 H342 H343
CONECT      C35    4 N6  H351 H352 H353
CONECT      C36    3 C33  C37  H36
CONECT      C37    3 C30  C36  H37
CONECT      C38    3 C6   C39  H38
CONECT      C39    3 C3   C38  H39
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H39    1 C39
CONECT      H5     1 C5
CONECT      H38    1 C38
CONECT      H9     1 C9
CONECT      H29    1 C29
CONECT      H10    1 C10
CONECT      H28    1 C28
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H31    1 C31
CONECT      H37    1 C37
CONECT      H32    1 C32
CONECT      H36    1 C36
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    6FE             55
HETSYN     6FE MALACHITE GREEN DERIVATIVE MG-2P
HETNAM     6FE 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-m
HETNAM   2 6FE ethoxyphenyl)methyl]-N,N-dimethyl-aniline
FORMUL      6FE    C24 H28 N2 O1

RESIDUE   6FF     48
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C9     3 C4   N10  N13
CONECT      C12    3 N11  N13  O20
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  F29
CONECT      C16    3 C15  C17  H2
CONECT      C19    3 C14  C18  H3
CONECT      C27    4 C26  H4   H5   H6
CONECT      C4     3 C3   C9   C5
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C1   C5   S21
CONECT      O7     2 C1   H8
CONECT      O8     2 C3   H9
CONECT      N10    2 C9   N11
CONECT      N11    3 C12  N10  H10
CONECT      N13    3 C9   C12  C14
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C19  C17  H12
CONECT      O20    1 C12
CONECT      S21    4 C6   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C25  C28
CONECT      C25    4 N24  C26  H13  H14
CONECT      C26    4 C27  C25  H15  H16
CONECT      C28    4 N24  H17  H18  H19
CONECT      F29    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C5
CONECT      H8     1 O7
CONECT      H9     1 O8
CONECT      H10    1 N11
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
END   
HET    6FF             48
HETNAM     6FF 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazo
HETNAM   2 6FF l-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfon
HETNAM   3 6FF amide
FORMUL      6FF    C18 H19 F1 N4 O5 S1

RESIDUE   6FG     29
CONECT      O1     1 C6
CONECT      C6     3 O1   N    C5
CONECT      N      3 C6   C10  C7
CONECT      C10    4 N    C9   H1   H12
CONECT      C9     4 C10  C8   H2   H13
CONECT      C8     4 C9   C7   H3   H14
CONECT      C7     4 N    C8   H4   H15
CONECT      C5     4 C6   C4   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     3 C4   C    C2
CONECT      C      3 C3   C1   H9
CONECT      C2     3 C3   O    H10
CONECT      O      2 C2   C1
CONECT      C1     3 C    O    H11
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C7
END   
HET    6FG             29
HETNAM     6FG 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
FORMUL      6FG    C11 H15 N1 O2

RESIDUE   6FH     29
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  H4   H5
CONECT      CAC    4 CAB  CAD  CAE  H6
CONECT      CAD    4 CAC  H7   H8   H9
CONECT      CAE    4 CAC  CAF  H10  H11
CONECT      CAF    4 CAE  CAG  H12  H13
CONECT      CAG    4 CAF  CAH  H14  H15
CONECT      CAH    4 CAG  CAI  H16  H17
CONECT      CAI    3 CAH  OAJ  O1
CONECT      OAJ    1 CAI
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      O1     2 CAI  H18
CONECT      H18    1 O1
END   
HET    6FH             29
HETNAM     6FH (6~{S})-6-methyloctanoic acid
FORMUL      6FH    C9 H18 O2

RESIDUE   6FI     49
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C20    4 C21  O19  H3   H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    4 C21  N23  H7   H8
CONECT      C24    4 N23  H9   H10  H11
CONECT      C01    3 N02  N06  S07
CONECT      C03    3 C04  N02  N17
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C11  N06
CONECT      C08    4 S07  H13  H14  H15
CONECT      C11    3 C05  C12  C16
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  O19
CONECT      C16    3 C15  C11  H17
CONECT      C18    4 N17  H18  H19  H20
CONECT      C25    4 N23  H21  H22  H23
CONECT      N02    2 C01  C03
CONECT      N06    2 C01  C05
CONECT      N17    3 C03  C18  H24
CONECT      N23    3 C22  C24  C25
CONECT      O09    1 S07
CONECT      O10    1 S07
CONECT      O19    2 C20  C14
CONECT      S07    4 C01  C08  O09  O10
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C04
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N17
END   
HET    6FI             49
HETNAM     6FI 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methy
HETNAM   2 6FI lsulfonyl-pyrimidin-4-amine
FORMUL      6FI    C17 H24 N4 O3 S

RESIDUE   6FJ     48
CONECT      C1     3 C16  C25  H1
CONECT      C2     3 C3   C7   O12
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C2   C20  C6
CONECT      C8     3 C5   N9   N10
CONECT      C14    3 N10  N13  O15
CONECT      C16    3 C1   N10  C17
CONECT      C19    3 C18  C25  H3
CONECT      C20    3 C7   N21  O22
CONECT      C24    3 C30  C23  O27
CONECT      C30    3 C24  C29  H4
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C7   C5   H5
CONECT      N9     2 C8   N13
CONECT      N10    3 C8   C14  C16
CONECT      O11    2 C4   H6
CONECT      O12    2 C2   H7
CONECT      N13    3 C14  N9   H8
CONECT      O15    1 C14
CONECT      C17    3 C16  C18  F31
CONECT      C18    3 C19  C17  H9
CONECT      N21    3 C20  C23  C26
CONECT      O22    1 C20
CONECT      C23    4 C24  N21  H10  H11
CONECT      C25    3 C1   C19  H12
CONECT      C26    4 N21  H13  H14  H15
CONECT      O27    2 C24  C28
CONECT      C28    3 O27  C29  H16
CONECT      C29    3 C30  C28  H17
CONECT      F31    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C19
CONECT      H4     1 C30
CONECT      H5     1 C6
CONECT      H6     1 O11
CONECT      H7     1 O12
CONECT      H8     1 N13
CONECT      H9     1 C18
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C29
END   
HET    6FJ             48
HETNAM     6FJ 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazo
HETNAM   2 6FJ l-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbe
HETNAM   3 6FJ nzamide
FORMUL      6FJ    C21 H17 F1 N4 O5

RESIDUE   6FK     54
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N4
CONECT      N3     3 C4   C2   H10
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H11  H12
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      N4     3 C8   C9   C12
CONECT      C9     3 N4   C10  O11
CONECT      C10    4 C9   H13  H14  H15
CONECT      O11    1 C9
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C12  C16  H20
CONECT      OP2    1 P
CONECT      OP3    2 P    H21
xxCONECT      H1     1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
xxCONECT      H21    1 OP3
END   
HET    6FK             54
HETNAM     6FK [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)ami
HETNAM   2 6FK no]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan
HETNAM   3 6FK -2-yl]methyl dihydrogen phosphate
FORMUL      6FK    C18 H21 N6 O8 P1

RESIDUE   6FL     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      FAC    1 CD1
CONECT      FAD    1 CD1
CONECT      FAE    1 CD1
CONECT      FAF    1 CD2
CONECT      FAG    1 CD2
CONECT      FAH    1 CD2
CONECT      CD1    4 CG   FAC  FAD  FAE
CONECT      CD2    4 CG   FAF  FAG  FAH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HXT    1 OXT
END   
HET    6FL             22
HETNAM     6FL 5,5,5,5',5',5'-hexafluoro-L-leucine
FORMUL      6FL    C6 H7 F6 N1 O2

RESIDUE   6FM     38
CONECT      C4     3 N3   C5   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F32  N1
CONECT      F32    1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H1   H2
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H4
CONECT      C2'    4 C1'  C3'  H5   H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 C3'  C33  O4'  C5'
CONECT      C33    2 C4'  C34
CONECT      C34    2 C33  H9
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  OP3  OP2  OP1
CONECT      OP3    2 PA  HOP3
CONECT      OP2    2 PA  HOP2
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H3     1 C8
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C34
CONECT      H10    1 C5'
CONECT      H11    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      OP1    1 PA
END   
HET    6FM             38
HETNAM     6FM 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen ph
HETNAM   2 6FM osphate)
FORMUL      6FM    C12 H13 F1 N5 O6 P1

RESIDUE   6FN     48
CONECT      C4     3 N3   C5   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F32  N1
CONECT      F32    1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H1   H2
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H4
CONECT      C2'    4 C1'  C3'  H5   H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 C3'  C33  O4'  C5'
CONECT      C33    2 C4'  C34
CONECT      C34    2 C33  H9
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  O1A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O2B  O1B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O2G  O1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H12
CONECT      O1G    2 PG   H13
CONECT      O2B    2 PB   H14
CONECT      O1B    1 PB
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H15
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H3     1 C8
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C34
CONECT      H10    1 C5'
CONECT      H11    1 C5'
xxCONECT      H12    1 O2G
xxCONECT      H13    1 O1G
xxCONECT      H14    1 O2B
xxCONECT      H15    1 O1A
END   
HET    6FN             48
HETNAM     6FN 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen
HETNAM   2 6FN  triphosphate)
FORMUL      6FN    C12 H15 F1 N5 O12 P3

RESIDUE   6FP     19
CONECT      O9     1 C9
CONECT      C9     3 O9   C6   H2
CONECT      C6     3 C9   N5   C7
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H4
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H5   H6
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     2 C8A  C7
CONECT      C7     3 C6   N8   H7
CONECT      H2     1 C9
CONECT      H4     1 N3
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C7
END   
HET    6FP             19
HETSYN     6FP 6-formylpterin
HETNAM     6FP 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde
FORMUL      6FP    C7 H5 N5 O2

RESIDUE   6FQ     39
CONECT      N1     3 C1   C2   H1
CONECT      N3     3 C6   C13  C3
CONECT      C4     3 C5   C1   C3
CONECT      C5     3 C4   C7   H2
CONECT      C6     3 N3   C7   C9
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C11  H3
CONECT      C10    3 C9   C11  C12
CONECT      C13    3 N3   C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  C19
CONECT      C1     3 N1   C4   O2
CONECT      C2     3 N1   N2   O1
CONECT      N2     2 C2   C3
CONECT      C3     3 N3   C4   N2
CONECT      C9     3 C6   C10  H6
CONECT      C11    3 C8   C10  H7
CONECT      C12    2 C10  N4
CONECT      N4     1 C12
CONECT      O1     1 C2
CONECT      O2     1 C1
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C15  C17  H9
CONECT      C18    3 C13  C17  H10
CONECT      C19    3 C17  N5   N6
CONECT      N5     3 C19  N8   H11
CONECT      N6     2 C19  N7
CONECT      N7     2 N6   N8
CONECT      N8     2 N5   N7
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C15
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 N5
END   
HET    6FQ             39
HETNAM     6FQ 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetr
HETNAM   2 6FQ ahydropyrimido[4,5-b]quinoline-8-carbonitrile
FORMUL      6FQ    C19 H10 N8 O2

RESIDUE   6FR     36
CONECT      O1     1 S
CONECT      C3     4 C2   C4   H1   H2
CONECT      C5     4 C6   C1   H3   H4
CONECT      C7     4 C8   N    H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      S      4 O1   O    N    C6
CONECT      O      1 S
CONECT      N      3 C7   S    C10
CONECT      C10    4 C9   N    H11  H12
CONECT      C6     4 C5   S    H13  H14
CONECT      C1     4 C5   C2   C    H15
CONECT      C2     4 C3   C1   H16  H17
CONECT      C4     4 C3   C    H18  H19
CONECT      C      4 C1   C4   H20  H21
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    6FR             36
HETNAM     6FR 1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
FORMUL      6FR    C11 H21 N1 O2 S1

RESIDUE   6FS     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C9   C4
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C1   C5   O1
CONECT      C7     4 O1   H72  H71  H73
CONECT      C8     4 O2   H82  H81  H83
CONECT      C10    4 O3   H10  H9M  H9L
CONECT      C11    3 S1   C9   H11
CONECT      C12    4 S1   C18  H9N  H12
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O6
CONECT      C16    3 C15  C17  N1
CONECT      C19    4 O6   H9P  H19  H9O
CONECT      C21    3 O7   O8   C20
CONECT      O7     2 C21  H2
CONECT      S1     4 C11  C12  O4   O5
CONECT      C18    3 C12  C13  C17
CONECT      O8     1 C21
CONECT      O4     1 S1
CONECT      O3     2 C2   C10
CONECT      O6     2 C15  C19
CONECT      C17    3 C16  C18  H17
CONECT      C9     3 C3   C11  H9
CONECT      O1     2 C6   C7
CONECT      C4     3 C3   C5   O2
CONECT      C20    4 C21  N1   H9Q  H20
CONECT      O5     1 S1
CONECT      N1     3 C16  C20  H15
CONECT      O2     2 C8   C4
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H73    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H83    1 C8
CONECT      H10    1 C10
CONECT      H9M    1 C10
CONECT      H9L    1 C10
CONECT      H11    1 C11
CONECT      H9N    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H9P    1 C19
CONECT      H19    1 C19
CONECT      H9O    1 C19
CONECT      H2     1 O7
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H9Q    1 C20
CONECT      H20    1 C20
CONECT      H15    1 N1
END   
HET    6FS             56
HETNAM     6FS N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl
HETNAM   2 6FS ]sulfonyl}methyl)phenyl]glycine
FORMUL      6FS    C21 H25 N1 O8 S1

RESIDUE   6FT     44
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C27
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  O05  O06
CONECT      O05    1 C04
CONECT      O06    2 C04  H1
CONECT      C07    3 C03  N08  H2
CONECT      N08    3 C07  C09  C26
CONECT      C09    4 N08  C10  H3   H4
CONECT      C10    3 C09  C11  C25
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  S18  C22
CONECT      S18    4 C17  O19  N20  O21
CONECT      O19    1 S18
CONECT      N20    3 S18  H9   H10
CONECT      O21    1 S18
CONECT      C22    3 C17  C23  H11
CONECT      C23    3 C14  C22  H12
CONECT      C24    3 C13  C25  H13
CONECT      C25    3 C10  C24  H14
CONECT      C26    3 N08  C27  H15
CONECT      C27    3 C02  C26  O28
CONECT      O28    2 C27  H16
CONECT      H1     1 O06
CONECT      H2     1 C07
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 N20
CONECT      H10    1 N20
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 O28
END   
HET    6FT             44
HETNAM     6FT 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)me
HETNAM   2 6FT thyl]-1,4-dihydropyridine-3-carboxylic acid
FORMUL      6FT    C19 H16 N2 O6 S1

RESIDUE   6FU     39
CONECT      OP1    2 P    H1
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  S2'  C1'  H8
CONECT      S2'    2 C2'  C7'
CONECT      C7'    4 S2'  F1'  F2'  F3'
CONECT      F1'    1 C7'
CONECT      F2'    1 C7'
CONECT      F3'    1 C7'
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 N1   C5   H12
xxCONECT      H1     1 OP1
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      OP3    2 P    H14
CONECT      H13    1 P
xxCONECT      H14    1 OP3
END   
HET    6FU             39
HETNAM     6FU 2'-trifluoromethylthio-2'-deoxyuridine
FORMUL      6FU    C10 H14 F3 N2 O8 P1 S1

RESIDUE   6FV     35
CONECT      N1     3 C1   C2   H1
CONECT      N3     3 C6   C13  C3
CONECT      C4     3 C5   C1   C3
CONECT      C5     3 C4   C7   H2
CONECT      C6     3 N3   C7   C9
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C11  H3
CONECT      C10    3 C9   C11  C12
CONECT      C13    3 N3   C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  H5
CONECT      C1     3 N1   C4   O2
CONECT      C2     3 N1   N2   O1
CONECT      N2     2 C2   C3
CONECT      C3     3 N3   C4   N2
CONECT      C9     3 C6   C10  H7
CONECT      C11    3 C8   C10  H8
CONECT      C12    2 C10  N4
CONECT      N4     1 C12
CONECT      O1     1 C2
CONECT      O2     1 C1
CONECT      C14    3 C13  C15  H9
CONECT      C16    3 C15  C17  O3
CONECT      C18    3 C13  C17  H10
CONECT      O3     2 C16  H11
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 O3
END   
HET    6FV             35
HETNAM     6FV 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrim
HETNAM   2 6FV ido[4,5-b]quinoline-8-carbonitrile
FORMUL      6FV    C18 H10 N4 O3

RESIDUE   6FW     46
CONECT      C10    3 N12  C09  O11
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  N14  N15
CONECT      C17    3 N07  N16  S18
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  CL1  C23
CONECT      C24    3 C19  C23 H241
CONECT      CL1    1 C22
CONECT      P28    4 O27  O29  O30  O31
CONECT      C01    4 C02  O30 H011 H012
CONECT      C02    4 C01  C03  O06 H021
CONECT      C03    4 C02  C04  O27 H031
CONECT      C04    4 C03  C05  O26 H041
CONECT      C05    4 C04  O06  N07 H051
CONECT      O06    2 C02  C05
CONECT      N07    3 C17  C05  C08
CONECT      C08    3 N07  C09  N14
CONECT      C09    3 C10  C08  N16
CONECT      O11    1 C10
CONECT      N14    3 C13  C08 H141
CONECT      N15    3 C13 H152 H151
CONECT      N16    2 C17  C09
CONECT      S18    2 C17  C19
CONECT      C19    3 C20  C24  S18
CONECT      C23    3 C22  C24 H231
CONECT      O26    2 C04 H261
CONECT      O27    2 P28  C03
CONECT      O29    1 P28
CONECT      O30    2 P28  C01
CONECT      O31    2 P28 H311
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H141    1 N14
CONECT     H152    1 N15
CONECT     H151    1 N15
CONECT     H231    1 C23
CONECT     H261    1 O26
xxCONECT     H311    1 O31
END   
HET    6FW             46
HETNAM     6FW 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7
HETNAM   2 6FW aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo
HETNAM   3 6FW [3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-puri
HETNAM   4 6FW n-6-one
FORMUL      6FW    C16 H15 Cl1 N5 O7 P1 S1

RESIDUE   6FX     30
CONECT      C10    3 N2   O2   C8
CONECT      C11    3 C12  N2   H1
CONECT      O3     1 C13
CONECT      C13    3 O3   O4   C5
CONECT      O4     2 C13  C14
CONECT      C14    4 O4   H2   H3   H4
CONECT      C5     3 C13  C1   C4
CONECT      C1     3 C5   N1   H5
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C4   C2   C6
CONECT      C2     3 C3   N1   H7
CONECT      N1     2 C1   C2
CONECT      C6     3 C3   O1   C7
CONECT      O1     2 C6   C9
CONECT      C9     3 O1   C12  C8
CONECT      C12    3 C11  C9   H8
CONECT      N2     3 C10  C11  H9
CONECT      O2     1 C10
CONECT      C8     3 C10  C9   C7
CONECT      C7     3 C6   C8   H10
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 C12
CONECT      H10    1 C7
CONECT      H9     1 N2
END   
HET    6FX             30
HETSYN     6FX methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nico
HETSYN   2 6FX tinate
HETNAM     6FX methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl
HETNAM   2 6FX )pyridine-3-carboxylate
FORMUL      6FX    C14 H10 N2 O4

RESIDUE   6FY     39
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   N5   C6   H2
CONECT      N5     3 C4   H3   H4
CONECT      C6     4 C4   C7   H6   H7
CONECT      C7     4 C6   P8   H8   H9
CONECT      P8     4 C7   O9   O10  H5
CONECT      O9     1 P8
CONECT      O10    2 P8   C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  H14  H15  H16
CONECT      C14    3 C11  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H17
CONECT      C17    4 N16  C18  H18  H19
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 N5
CONECT      H4     1 N5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 N16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 O20
CONECT      H5     1 P8
END   
HET    6FY             39
HETNAM     6FY (2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamin
HETNAM   2 6FY o)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic a
HETNAM   3 6FY cid
FORMUL      6FY    C10 H19 N2 O7 P1

RESIDUE   6FZ     22
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H3
CONECT      C6     4 C4   C7   H4   H5
CONECT      C7     4 C6   C8   C9   H6
CONECT      C8     4 C3   C7   H7   H8
CONECT      O1     1 C9
CONECT      C9     3 C7   O1   O
CONECT      O      2 C9   H9
CONECT      C      3 C1   C5   H
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 O
CONECT      H      1 C
END   
HET    6FZ             22
HETNAM     6FZ 2,3-dihydro-1H-indene-2-carboxylic acid
FORMUL      6FZ    C10 H10 O2

RESIDUE   6G0     57
CONECT      C1     3 N1   N2   N3
CONECT      C2     3 N4   N5   H1
CONECT      N1     3 C1   C5   H2
CONECT      N2     3 C1   H3   H4
CONECT      N3     2 C1   C3
CONECT      C3     3 N3   C4   N4
CONECT      C4     3 C3   C5   N5
CONECT      C5     3 N1   C4   O17
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H5
CONECT      O3     2 P1   H6
CONECT      O4     2 P1   P2
CONECT      P2     4 O4   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     2 P2   H7
CONECT      O7     2 P2   P3
CONECT      P3     4 O7   O8   O9   O10
CONECT      O8     2 P3   H8
CONECT      O9     1 P3
CONECT      O10    2 P3   P4
CONECT      P4     4 O10  O11  O12  O13
CONECT      O11    1 P4
CONECT      O12    2 P4   H9
CONECT      O13    2 P4   C6
CONECT      C6     4 O13  C7   H10  H11
CONECT      C7     4 C6   O14  C8   H12
CONECT      O14    2 C7   C10
CONECT      C8     4 C7   O15  C9   H13
CONECT      O15    2 C8   H14
CONECT      C9     4 C8   O16  C10  H15
CONECT      O16    2 C9   H16
CONECT      C10    4 O14  C9   N4   H17
CONECT      N4     3 C2   C3   C10
CONECT      N5     3 C2   C4   C11
CONECT      C11    4 N5   H18  H19  H20
CONECT      O17    1 C5
CONECT      H1     1 C2
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
xxCONECT      H5     1 O2
xxCONECT      H6     1 O3
xxCONECT      H7     1 O6
xxCONECT      H8     1 O8
xxCONECT      H9     1 O12
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 O15
CONECT      H15    1 C9
CONECT      H16    1 O16
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
END   
HET    6G0             57
HETNAM     6G0 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonoox
HETNAM   2 6G0 y)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-7-methylgua
HETNAM   3 6G0 nosine
FORMUL      6G0    C11 H20 N5 O17 P4 1+

RESIDUE   6G1     52
CONECT      C10    4 N09  C11  H1   H2
CONECT      N12    3 C13  C11  S15
CONECT      C13    4 N12  C14  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  N22  H6
CONECT      C24    3 C19  C23  C25
CONECT      C26    3 C25  C27  H7
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N09
CONECT      C03    4 C02  C04  C08  H8
CONECT      C04    4 C03  C05  H9   H10
CONECT      C05    4 C04  C06  H11  H12
CONECT      C06    4 C05  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C03  C07  H17  H18
CONECT      N09    3 C10  C02  C14
CONECT      C11    4 C10  N12  H19  H20
CONECT      C14    4 C13  N09  H21  H22
CONECT      S15    4 N12  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C27
CONECT      C19    3 C20  C24  C18
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  H23
CONECT      C25    3 C24  C26  H24
CONECT      C27    3 C26  C18  H25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C27
END   
HET    6G1             52
HETNAM     6G1 cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl
HETNAM   2 6G1 }methanone
FORMUL      6G1    C20 H25 N3 O3 S1

RESIDUE   6G2     47
CONECT      C1     3 C13  N2   N1
CONECT      C2     3 C3   N2   H1
CONECT      C3     3 C2   C12  C4
CONECT      C11    4 C7   C10  H2   H3
CONECT      C12    3 C3   C13  H4
CONECT      C13    3 C1   C12  O1
CONECT      C14    4 C15  O1   H5   H6
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H7
CONECT      N2     2 C1   C2
CONECT      N1     3 C1   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C4     3 C3   C5   S1
CONECT      N3     2 C6   C5
CONECT      C7     4 C11  C8   C6   H12
CONECT      C6     3 N3   C7   S1
CONECT      C5     3 C4   N3   H13
CONECT      N4     3 C9   C10  H14
CONECT      C9     4 C8   N4   H16  H17
CONECT      N5     2 C17  C18
CONECT      C10    4 C11  N4   H18  H19
CONECT      S1     2 C4   C6
CONECT      O1     2 C13  C14
CONECT      C17    3 C16  N5   H20
CONECT      C18    3 N5   C19  H21
CONECT      C19    3 C15  C18  H22
CONECT      H1     1 C2
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C5
CONECT      H14    1 N4
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
END   
HET    6G2             47
HETNAM     6G2 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-y
HETNAM   2 6G2 l)methoxy]pyridin-2-amine
FORMUL      6G2    C19 H21 N5 O1 S1

RESIDUE   6G3     60
CONECT      C10    3 C09  N11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C16  C18  N24
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C28    3 N27  C29  C33
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      C04    3 C02  N05  N08
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C14
CONECT      C07    3 C06  N08  C12
CONECT      N08    3 C04  C07  C09
CONECT      C09    3 C10  N08  H13
CONECT      N11    2 C10  C12
CONECT      C12    3 C07  N11  N13
CONECT      N13    3 C12  H14  H15
CONECT      C14    3 C15  C06  C19
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C14  C18
CONECT      C23    3 C22  C18  H17
CONECT      N24    3 C17  C25  H18
CONECT      C25    3 N24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C28  C25  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C29  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C28  C32  H23
CONECT      C34    4 C32  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C09
CONECT      H14    1 N13
CONECT      H15    1 N13
CONECT      H16    1 C16
CONECT      H17    1 C23
CONECT      H18    1 N24
CONECT      H19    1 N27
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C33
END   
HET    6G3             60
HETNAM     6G3 N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl
HETNAM   2 6G3 ]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
FORMUL      6G3    C27 H23 F3 N6 O1

RESIDUE   6G4     49
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O1   O3
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   NZ   H11  H12
CONECT      NZ     3 CE   C1   H13
CONECT      O1     1 C
CONECT      O11    1 C5
CONECT      C5     3 O11  C6   C4
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C6   C8   H17  H18
CONECT      C8     4 C7   C9   H19  H20
CONECT      C9     4 C8   C10  H21  H22
CONECT      C10    4 C9   H23  H24  H25
CONECT      C4     4 C5   C3   H26  H27
CONECT      C3     4 C4   C1   H28  H29
CONECT      C1     3 NZ   C3   O2
CONECT      O2     1 C1
CONECT      O3     2 C    H30
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 NZ
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 O3
END   
HET    6G4             49
HETSYN     6G4 Nepsilon
HETNAM     6G4 4-oxononanoyl lysine
FORMUL      6G4    C15 H28 N2 O4

RESIDUE   6G5     27
CONECT      N1     3 C5   C7   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C8   C1
CONECT      C7     3 N1   C8   H3
CONECT      C8     3 C6   C7   C9
CONECT      C10    4 C11  N2   C9   H4
CONECT      O1     2 C11  H5
CONECT      C11    3 C10  O1   O2
CONECT      O2     1 C11
CONECT      N2     3 C10  H6   H7
CONECT      C9     4 C8   C10  H9   H10
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   H12
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 O1
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C2
CONECT      H12    1 C3
END   
HET    6G5             27
HETNAM     6G5 4-chloro-L-tryptophan
FORMUL      6G5    C11 H11 Cl N2 O2

RESIDUE   6G6     61
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H2
CONECT      O3     1 P1
CONECT      O4     2 P1   P2
CONECT      P2     4 O4   O5   O6   C1
CONECT      O5     1 P2
CONECT      O6     2 P2   H3
CONECT      C1     4 P2   CL1  CL2  P3
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      P3     4 C1   O7   O8   O9
CONECT      O7     1 P3
CONECT      O8     2 P3   H4
CONECT      O9     2 P3   P4
CONECT      P4     4 O9   O10  O11  O12
CONECT      O10    1 P4
CONECT      O11    2 P4   H5
CONECT      O12    2 P4   C2
CONECT      C2     4 O12  C3   H6   H7
CONECT      C3     4 C2   O13  C4   H8
CONECT      O13    2 C3   C7
CONECT      C4     4 C3   O14  C5   H9
CONECT      O14    2 C4   H10
CONECT      C5     4 C4   O15  C7   H11
CONECT      O15    2 C5   C6
CONECT      C6     4 O15  H12  H13  H14
CONECT      C7     4 O13  C5   N1   H15
CONECT      N1     3 C7   C8   C11
CONECT      C8     3 N1   N2   H16
CONECT      N2     3 C8   C9   C10
CONECT      C9     4 N2   H17  H18  H19
CONECT      C10    3 N2   C11  C13
CONECT      C11    3 N1   C10  N3
CONECT      N3     2 C11  C12
CONECT      C12    3 N3   N4   N5
CONECT      N4     3 C12  H21  H22
CONECT      N5     2 C12  C13
CONECT      C13    3 C10  N5   O16
CONECT      O16    1 C13
xxCONECT      H1     1 O1
xxCONECT      H2     1 O2
xxCONECT      H3     1 O6
xxCONECT      H4     1 O8
xxCONECT      H5     1 O11
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 O14
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H21    1 N4
CONECT      H22    1 N4
END   
HET    6G6             61
HETNAM     6G6 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phospho
HETNAM   2 6G6 nooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydrox
HETNAM   3 6G6 y)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl
HETNAM   4 6G6 -9H-purin-7-ium-6-olate
FORMUL      6G6    C13 H21 Cl2 N5 O16 P4

RESIDUE   6G7     31
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C9     3 C4   N10  N13
CONECT      C12    3 N11  N13  O20
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  F21
CONECT      C16    3 C15  C17  H2
CONECT      C19    3 C14  C18  H3
CONECT      C4     3 C3   C9   C5
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      O7     2 C1   H6
CONECT      O8     2 C3   H7
CONECT      N10    2 C9   N11
CONECT      N11    3 C12  N10  H8
CONECT      N13    3 C9   C12  C14
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C19  C17  H10
CONECT      O20    1 C12
CONECT      F21    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 O7
CONECT      H7     1 O8
CONECT      H8     1 N11
CONECT      H9     1 C17
CONECT      H10    1 C18
END   
HET    6G7             31
HETNAM     6G7 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-
HETNAM   2 6G7 3H-1,2,4-triazol-3-one
FORMUL      6G7    C14 H10 F1 N3 O3

RESIDUE   6G8     87
CONECT      C2     4 C3   C6   N1   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   N5   C7   H4
CONECT      C6     4 C2   N5   H5   H6
CONECT      C11    3 C16  C9   C12
CONECT      C13    3 C12  C14  H7
CONECT      C16    3 C11  C25  C15
CONECT      C17    3 C19  N5   O18
CONECT      C19    4 C17  C21  C20  H8
CONECT      C21    4 C19  C20  H9   H10
CONECT      C25    4 C16  H11  H12  H13
CONECT      C26    3 N1   O27  C28
CONECT      C30    4 C31  N29  H14  H15
CONECT      C31    4 C30  C32  F33  H16
CONECT      C32    4 C31  C28  H17  H18
CONECT      N1     3 C2   C26  H19
CONECT      N5     3 C4   C6   C17
CONECT      C7     4 C4   N8   H20  H21
CONECT      N8     3 C7   C9   H22
CONECT      C9     3 C11  N8   O10
CONECT      O10    1 C9
CONECT      C12    3 C11  C13  H23
CONECT      C14    3 C13  C15  C34
CONECT      C15    3 C16  C14  H24
CONECT      O18    1 C17
CONECT      C20    4 C19  C21  H25  H26
CONECT      O27    1 C26
CONECT      C28    4 C26  C32  N29  H27
CONECT      N29    3 C30  C28  H28
CONECT      F33    1 C31
CONECT      C34    2 C14  C35
CONECT      C35    2 C34  C36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H30
CONECT      C38    3 C37  C39  H31
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H32
CONECT      C41    3 C36  C40  H33
CONECT      C42    4 C39  N43  H34  H35
CONECT      N43    3 C42  C44  C48
CONECT      C44    4 N43  C45  H37  H38
CONECT      C45    4 C44  O46  H39  H40
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H41  H42
CONECT      C48    4 N43  C47  H43  H44
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 N1
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 N8
CONECT      H23    1 C12
CONECT      H24    1 C15
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C28
CONECT      H28    1 N29
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C42
CONECT      H35    1 C42
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C47
CONECT      H42    1 C47
CONECT      H43    1 C48
CONECT      H44    1 C48
END   
HET    6G8             87
HETNAM     6G8 (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[2-methyl-
HETNAM   2 6G8 4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]car
HETNAM   3 6G8 bonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolid
HETNAM   4 6G8 ine-2-carboxamide
FORMUL      6G8    C35 H42 F N5 O4

RESIDUE   6G9     33
CONECT      C2     3 C4   O1   O3
CONECT      C4     3 C2   O5   N6
CONECT      C7     3 C8   N6   C25
CONECT      C8     3 C7   C9   H1
CONECT      C12    3 N13  N11  S23
CONECT      N13    3 C12  C14  H2
CONECT      C16    3 C17  N22  C14
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  BR1  C20
CONECT      N22    3 C16  C20  H4
CONECT      C24    3 C10  S23  C25
CONECT      O1     1 C2
CONECT      O3     2 C2   H5
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C24  C9   N11
CONECT      N11    2 C12  C10
CONECT      C14    3 N13  C16  O15
CONECT      O15    1 C14
CONECT      BR1    1 C18
CONECT      C20    3 C18  N22  BR2
CONECT      BR2    1 C20
CONECT      S23    2 C12  C24
CONECT      C25    3 C7   C24  H8
CONECT      H1     1 C8
CONECT      H2     1 N13
CONECT      H3     1 C17
CONECT      H4     1 N22
CONECT      H5     1 O3
CONECT      H6     1 N6
CONECT      H7     1 C9
CONECT      H8     1 C25
END   
HET    6G9             33
HETNAM     6G9 2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylami
HETNAM   2 6G9 no]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethano
HETNAM   3 6G9 ic acid
FORMUL      6G9    C14 H8 Br2 N4 O4 S1

RESIDUE   6GA     40
CONECT      O10    1 C9
CONECT      C9     3 O10  C11  N8
CONECT      C11    4 C9   C12  C16  H1
CONECT      C12    3 C11  O15  N1
CONECT      O15    1 C12
CONECT      C16    4 C11  C17  H2   H3
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C22    3 C17  C21  H6
CONECT      C21    3 C22  C20  H7
CONECT      C20    3 C19  C21  F29
CONECT      F29    1 C20
CONECT      N8     3 C9   C1   H8
CONECT      C1     4 N8   C2   H9   H10
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C7   H14
CONECT      C7     3 C2   C6   H15
CONECT      N1     3 C12  O2   H16
CONECT      O2     2 N1   H17
CONECT      H1     1 C11
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 N8
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 N1
CONECT      H17    1 O2
END   
HET    6GA             40
HETNAM     6GA (2S)-N~1~-benzyl-2-[(4-fluorophenyl)methyl]-N~3~-hydrox
HETNAM   2 6GA ypropanediamide
FORMUL      6GA    C17 H17 F1 N2 O3

RESIDUE   6GB     50
CONECT      C2'    4 C3'  C1'  O2'  H15
CONECT      C3'    4 C2'  C4'  O3'  H20
CONECT      C4'    4 C3'  C5'  O4'  H18
CONECT      C5'    4 C4'  C6'  O5'  H17
CONECT      C6'    4 C5'  O1   H22  H23
CONECT      C1'    4 C2'  O1'  O5'  H13
CONECT      O1'    2 C1'  H14
CONECT      O2'    2 C2'  H16
CONECT      O3'    2 C3'  H21
CONECT      O4'    2 C4'  H19
CONECT      O5'    2 C5'  C1'
CONECT      O1     2 C6'  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      O5     2 C1   C5
CONECT      C3     4 C2   C4   O3   H3
CONECT      O2     2 C2   H12
CONECT      C4     4 C3   C5   O4   H4
CONECT      O3     2 C3   H11
CONECT      C5     4 O5   C4   C6   H5
CONECT      O4     2 C4   H10
CONECT      C6     4 C5   O6   H6   H7
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O3P  O2P
CONECT      O1P    2 P    H9
CONECT      O3P    2 P    H8
CONECT      O2P    1 P
CONECT      H15    1 C2'
CONECT      H20    1 C3'
CONECT      H18    1 C4'
CONECT      H17    1 C5'
CONECT      H22    1 C6'
CONECT      H23    1 C6'
CONECT      H13    1 C1'
CONECT      H14    1 O1'
CONECT      H16    1 O2'
CONECT      H21    1 O3'
CONECT      H19    1 O4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 O2
CONECT      H4     1 C4
CONECT      H11    1 O3
CONECT      H5     1 C5
CONECT      H10    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C6
xxCONECT      H9     1 O1P
xxCONECT      H8     1 O3P
END   
HET    6GB             50
HETSYN     6GB gentiobiose 6-phosphate
HETNAM     6GB 6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucop
HETNAM   2 6GB yranose
FORMUL      6GB    C12 H23 O14 P1

RESIDUE   6GC     50
CONECT      C1     3 C16  C25  H1
CONECT      C2     3 C3   C7   O12
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C2   C20  C6
CONECT      C8     3 C5   N9   N10
CONECT      C14    3 N10  N13  O15
CONECT      C16    3 C1   N10  C17
CONECT      C19    3 C18  C25  H3
CONECT      C20    3 C7   N21  O22
CONECT      C24    4 C23  C28  H4   H5
CONECT      C27    4 C28  H6   H7   H8
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C7   C5   H9
CONECT      N9     2 C8   N13
CONECT      N10    3 C8   C14  C16
CONECT      O11    2 C4   H10
CONECT      O12    2 C2   H11
CONECT      N13    3 C14  N9   H12
CONECT      O15    1 C14
CONECT      C17    3 C16  C18  F29
CONECT      C18    3 C19  C17  H13
CONECT      N21    3 C20  C23  C26
CONECT      O22    1 C20
CONECT      C23    4 C24  N21  H14  H15
CONECT      C25    3 C1   C19  H16
CONECT      C26    4 N21  H17  H18  H19
CONECT      C28    4 C24  C27  H20  H21
CONECT      F29    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C19
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C6
CONECT      H10    1 O11
CONECT      H11    1 O12
CONECT      H12    1 N13
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C28
END   
HET    6GC             50
HETNAM     6GC N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,
HETNAM   2 6GC 4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
FORMUL      6GC    C20 H21 F1 N4 O4

RESIDUE   6GD     47
CONECT      C10    3 C09  C11  H1
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  H2
CONECT      C15    3 C14  N16  C27
CONECT      C17    3 C26  N16  N18
CONECT      C20    3 C21  C26  N19
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C26    3 C17  C20  C25
CONECT      C28    3 C08  C27  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  S05
CONECT      C03    4 C02  H9   H10  H11
CONECT      C04    4 C02  H12  H13  H14
CONECT      S05    4 C02  O06  O07  C08
CONECT      O06    1 S05
CONECT      O07    1 S05
CONECT      C08    3 C28  S05  C09
CONECT      C09    3 C10  C08  H15
CONECT      C11    3 C10  N12  C27
CONECT      C14    3 C13  C15  H16
CONECT      N16    3 C15  C17  H17
CONECT      N18    3 C17  N19  H18
CONECT      N19    2 C20  N18
CONECT      C23    3 C22  F24  C25
CONECT      F24    1 C23
CONECT      C25    3 C26  C23  H19
CONECT      C27    3 C15  C28  C11
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C09
CONECT      H16    1 C14
CONECT      H17    1 N16
CONECT      H18    1 N18
CONECT      H19    1 C25
END   
HET    6GD             47
HETNAM     6GD 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quin
HETNAM   2 6GD olin-4-amine
FORMUL      6GD    C20 H19 F1 N4 O2 S1

RESIDUE   6GE     39
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 N1   C6   C2
CONECT      C8     3 N1   C16  C9
CONECT      C10    3 N2   C9   H4
CONECT      C13    3 C14  C12  H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    4 S    H7   H8   H9
CONECT      O3     1 S
CONECT      S      4 C17  O3   O2   C14
CONECT      O2     1 S
CONECT      C14    3 C13  C15  S
CONECT      C12    3 C13  C11  H10
CONECT      C16    3 C8   C15  C11
CONECT      C11    3 C12  C16  N2
CONECT      N2     2 C10  C11
CONECT      C9     3 C8   C10  H11
CONECT      C2     3 C7   C1   C3
CONECT      C1     4 C2   H12  H13  H14
CONECT      O1     2 C5   H15
CONECT      C3     3 C4   C2   H16
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C12
CONECT      H11    1 C9
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 O1
CONECT      H16    1 C3
END   
HET    6GE             39
HETNAM     6GE 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phen
HETNAM   2 6GE ol
FORMUL      6GE    C17 H16 N2 O3 S1

RESIDUE   6GF     52
CONECT      C10    3 C11  N03  N04
CONECT      C13    3 C12  N05  C14
CONECT      C15    3 C16  C14  H1
CONECT      C17    3 N05  C16  H2
CONECT      C20    3 C21  N06  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C01    4 O01  H6   H7   H8
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C07  C03
CONECT      C07    3 C02  C06  H9
CONECT      C06    3 C07  C05  H10
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C06  C04  C08
CONECT      C08    3 C05  C11  N01
CONECT      C11    3 C10  C08  H13
CONECT      N01    2 C08  C09
CONECT      C09    3 N01  N02  N03
CONECT      N02    3 C09  H14  H15
CONECT      N03    2 C10  C09
CONECT      N04    3 C10  C18  C12
CONECT      C18    4 N04  C19  H16  H17
CONECT      C19    3 C18  N06  C23
CONECT      N06    2 C20  C19
CONECT      C23    3 C22  C19  H18
CONECT      C12    4 C13  N04  H19  H20
CONECT      N05    2 C13  C17
CONECT      C16    3 C15  C17  H21
CONECT      C14    3 C13  C15  H22
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C07
CONECT      H10    1 C06
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C11
CONECT      H14    1 N02
CONECT      H15    1 N02
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C23
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C16
CONECT      H22    1 C14
END   
HET    6GF             52
HETNAM     6GF 6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]
HETNAM   2 6GF pyrimidine-2,4-diamine
FORMUL      6GF    C23 H22 N6 O1

RESIDUE   6GG     80
CONECT      O28    1 C25
CONECT      C25    3 O28  O26  C24
CONECT      O26    2 C25  H1
CONECT      C24    4 C25  C23  H2   H3
CONECT      C23    4 C24  C21  H4   H5
CONECT      C21    3 C23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19  H6
CONECT      C19    4 N20  C17  H7   H8
CONECT      C17    4 C19  C16  H9   H10
CONECT      C16    4 C17  C13  H11  H12
CONECT      C13    4 C16  C12  H13  H14
CONECT      C12    4 C13  C3   H15  H16
CONECT      C3     4 C12  O1   H17  H18
CONECT      O1     2 C3   C60
CONECT      C60    3 O1   O2   C48
CONECT      O2     1 C60
CONECT      C48    3 C60  N49  C44
CONECT      N49    3 C48  C46  H19
CONECT      C46    3 N49  C56  C45
CONECT      C56    3 C46  C57  H20
CONECT      C57    3 C56  CL1  C58
CONECT      CL1    1 C57
CONECT      C44    3 C48  C45  C14
CONECT      C45    3 C46  C44  C59
CONECT      C59    3 C45  C58  H21
CONECT      C58    3 C57  C59  H22
CONECT      C14    3 C44  N13  C15
CONECT      N13    3 C14  C5   C18
CONECT      C5     4 N13  C6   H23  H24
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H25
CONECT      C8     3 C7   C9   H26
CONECT      C9     3 C8   CL2  C10
CONECT      CL2    1 C9
CONECT      C10    3 C9   C11  H27
CONECT      C11    3 C6   C10  H28
CONECT      C18    3 N13  N16  H29
CONECT      N16    2 C18  C15
CONECT      C15    3 C14  N16  C37
CONECT      C37    3 C15  C38  C42
CONECT      C38    3 C37  C39  H30
CONECT      C39    3 C38  C40  H31
CONECT      C40    3 C39  F    C41
CONECT      F      1 C40
CONECT      C41    3 C40  C42  H32
CONECT      C42    3 C37  C41  H33
CONECT      H1     1 O26
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 N20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 N49
CONECT      H20    1 C56
CONECT      H21    1 C59
CONECT      H22    1 C58
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C7
CONECT      H26    1 C8
CONECT      H27    1 C10
CONECT      H28    1 C11
CONECT      H29    1 C18
CONECT      H30    1 C38
CONECT      H31    1 C39
CONECT      H32    1 C41
CONECT      H33    1 C42
END   
HET    6GG             80
HETNAM     6GG 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-flu
HETNAM   2 6GG orophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]h
HETNAM   3 6GG exyl}amino)-4-oxobutanoic acid
FORMUL      6GG    C35 H33 Cl2 F1 N4 O5

RESIDUE   6GH     45
CONECT      C10    3 C06  C09  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C20  C01  C18
CONECT      C20    3 C17  S01  H4
CONECT      N01    2 C01  C04
CONECT      C01    3 C17  N01  C02
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  N02  N04
CONECT      N02    2 C03  C04
CONECT      C04    3 N01  N02  N03
CONECT      N03    3 C04  H6   H7
CONECT      N04    3 C03  C05  C11
CONECT      C05    4 N04  C06  H8   H9
CONECT      C06    3 C10  C05  N05
CONECT      N05    2 C06  C07
CONECT      C07    3 N05  C08  H10
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C10  C08  H12
CONECT      C11    4 N04  C12  H13  H14
CONECT      C12    3 C13  C11  N06
CONECT      C14    3 C13  C15  H15
CONECT      C16    3 C15  N06  H16
CONECT      N06    2 C12  C16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  S01  H18
CONECT      S01    2 C20  C19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C02
CONECT      H6     1 N03
CONECT      H7     1 N03
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
END   
HET    6GH             45
HETNAM     6GH N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)py
HETNAM   2 6GH rimidine-2,4-diamine
FORMUL      6GH    C20 H18 N6 S1

RESIDUE   6GI     59
CONECT      C01    3 C02  N06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  N06  N07
CONECT      C08    3 C09  C10  N07
CONECT      C09    3 C08  N06  H5
CONECT      C10    4 C08  O11  H6   H7
CONECT      C12    3 C13  C17  O11
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C12  C16  H11
CONECT      C18    4 C15  N19  N23  H12
CONECT      C20    3 N19  N21  N27
CONECT      C22    3 N21  N23  N24
CONECT      C25    3 C26  C28  N19
CONECT      C26    3 C25  C31  N27
CONECT      C28    3 C25  C29  H14
CONECT      C29    3 C28  C30  O32
CONECT      C30    3 C29  C31  O36
CONECT      C31    3 C26  C30  H15
CONECT      C33    4 C34  O32  H16  H17
CONECT      C34    4 C33  C35  H18  H19
CONECT      C35    4 C34  O36  H20  H21
CONECT      N06    3 C01  C05  C09
CONECT      N07    2 C05  C08
CONECT      N19    3 C18  C20  C25
CONECT      N21    2 C20  C22
CONECT      N23    3 C18  C22  H22
CONECT      N24    3 C22  H24  H25
CONECT      N27    2 C20  C26
CONECT      O11    2 C10  C12
CONECT      O32    2 C29  C33
CONECT      O36    2 C30  C35
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H14    1 C28
CONECT      H15    1 C31
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 N23
CONECT      H24    1 N24
CONECT      H25    1 N24
END   
HET    6GI             59
HETNAM     6GI 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-
HETNAM   2 6GI dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{1
HETNAM   3 6GI 2,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine
FORMUL      6GI    C26 H23 N7 O3

RESIDUE   6GJ     38
CONECT      C1     4 O1   C2   N5   H1
CONECT      O1     2 C1   H2
CONECT      C2     4 C1   O2   C3   H3
CONECT      O2     2 C2   H4
CONECT      N5     3 C1   C7   C5
CONECT      C7     3 N5   N8   S6
CONECT      N8     2 C7   C9
CONECT      C9     4 N8   C10  H5   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  H11  H12  H13
CONECT      S6     2 C7   C6
CONECT      C6     4 S6   C5   H14  H15
CONECT      C5     4 N5   C6   C4   H16
CONECT      C4     4 C5   O4   C3   H17
CONECT      O4     2 C4   H18
CONECT      C3     4 C2   C4   O3   H19
CONECT      O3     2 C3   H20
CONECT      H1     1 C1
CONECT      H2     1 O1
CONECT      H3     1 C2
CONECT      H4     1 O2
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 O4
CONECT      H19    1 C3
CONECT      H20    1 O3
END   
HET    6GJ             38
HETNAM     6GJ (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazo
HETNAM   2 6GJ lo[3,4-a]pyridine-5,6,7,8-tetrol
FORMUL      6GJ    C11 H20 N2 O4 S1

RESIDUE   6GK     52
CONECT      C10    3 C11  N03  N04
CONECT      C13    3 C12  N05  C14
CONECT      C15    3 C16  C14  H1
CONECT      C17    3 N05  C16  H2
CONECT      C20    3 C21  N06  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C01    4 O01  H6   H7   H8
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C07  C03
CONECT      C07    3 C02  C06  H9
CONECT      C06    3 C07  C05  H10
CONECT      C05    3 C06  C04  H11
CONECT      C04    3 C05  C03  H12
CONECT      C03    3 C02  C04  C08
CONECT      C08    3 C03  C11  N01
CONECT      C11    3 C10  C08  H13
CONECT      N01    2 C08  C09
CONECT      C09    3 N01  N02  N03
CONECT      N02    3 C09  H14  H15
CONECT      N03    2 C10  C09
CONECT      N04    3 C10  C18  C12
CONECT      C18    4 N04  C19  H16  H17
CONECT      C19    3 C18  N06  C23
CONECT      N06    2 C20  C19
CONECT      C23    3 C22  C19  H18
CONECT      C12    4 C13  N04  H19  H20
CONECT      N05    2 C13  C17
CONECT      C16    3 C15  C17  H21
CONECT      C14    3 C13  C15  H22
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C07
CONECT      H10    1 C06
CONECT      H11    1 C05
CONECT      H12    1 C04
CONECT      H13    1 C11
CONECT      H14    1 N02
CONECT      H15    1 N02
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C23
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C16
CONECT      H22    1 C14
END   
HET    6GK             52
HETNAM     6GK 6-(2-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]
HETNAM   2 6GK pyrimidine-2,4-diamine
FORMUL      6GK    C23 H22 N6 O1

RESIDUE   6GL     25
CONECT      PBN    4 OP1  OP2  OD   OP3
CONECT      OP1    1 PBN
CONECT      OP2    2 PBN  H9
CONECT      OD     2 PBN  CD
CONECT      CD     4 OD   CG   H10  H11
CONECT      CG     4 CD   CB   H12  H13
CONECT      CB     4 CG   CA   H14  H15
CONECT      CA     4 CB   C    N    H16
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H17
CONECT      O      1 C
CONECT      N      3 CA   H18  H1
xxCONECT      H9     1 OP2
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CA
CONECT      H17    1 OXT
CONECT      H18    1 N
CONECT      H1     1 N
CONECT      OP3    2 PBN HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6GL             25
HETNAM     6GL 5-(phosphonooxy)-L-norvaline
FORMUL      6GL    C5 H12 N1 O6 P1

RESIDUE   6GM     49
CONECT      C10    3 C09  C05  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C16  C14  H3
CONECT      C17    4 N04  C18  H4   H5
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C18  H8
CONECT      C06    3 C07  C05  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  O01  C09
CONECT      O01    2 C08  H11
CONECT      C09    3 C10  C08  H12
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  C03  N03
CONECT      C03    3 C04  C02  H13
CONECT      N03    2 C04  C01
CONECT      C01    3 N03  N01  N02
CONECT      N01    3 C01  H14  H15
CONECT      N02    2 C01  C02
CONECT      C02    3 C03  N02  N04
CONECT      N04    3 C17  C02  C11
CONECT      C18    3 C17  C22  N06
CONECT      N06    2 C18  C19
CONECT      C19    3 C20  N06  H16
CONECT      C11    4 N04  C12  H17  H18
CONECT      C12    3 C13  C11  N05
CONECT      N05    2 C12  C16
CONECT      C16    3 C15  N05  H19
CONECT      C14    3 C13  C15  H20
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 O01
CONECT      H12    1 C09
CONECT      H13    1 C03
CONECT      H14    1 N01
CONECT      H15    1 N01
CONECT      H16    1 C19
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C16
CONECT      H20    1 C14
END   
HET    6GM             49
HETNAM     6GM 4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-
HETNAM   2 6GM 4-yl)phenol
FORMUL      6GM    C22 H20 N6 O1

RESIDUE   6GN     92
CONECT      C      4 N    C1   H1   H2
CONECT      N      3 C    H3   H4
CONECT      O      2 C2   C1
CONECT      C2     4 O    C3   H6   H7
CONECT      N2     3 C9   C10  H8
CONECT      O2     1 C6
CONECT      C3     4 C2   O1   H9   H10
CONECT      N3     3 C12  C13  C32
CONECT      O3     1 C9
CONECT      C4     4 C5   O1   H11  H12
CONECT      N4     3 C18  C21  C17
CONECT      O4     2 S    H5
CONECT      C5     4 C4   N1   H13  H14
CONECT      C6     3 O2   C7   N1
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      C9     3 N2   O3   C8
CONECT      C10    4 N2   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 N3   C11  H23  H24
CONECT      O6     1 S
CONECT      S      4 O4   O6   O5   C20
CONECT      O5     1 S
CONECT      C20    4 S    C19  H25  H26
CONECT      C19    4 C20  C18  H27  H28
CONECT      C18    4 N4   C19  H29  H30
CONECT      C21    3 N4   C26  C22
CONECT      C26    3 C21  C25  S1
CONECT      C25    3 C26  C24  H31
CONECT      C24    3 C25  C23  H32
CONECT      C23    3 C24  C22  H33
CONECT      C22    3 C21  C23  H34
CONECT      S1     2 C26  C17
CONECT      C17    3 N4   S1   C16
CONECT      C16    4 C17  C15  H35  H36
CONECT      C15    3 C16  C14  C27
CONECT      C14    3 C15  C13  H37
CONECT      C13    3 N3   C14  H38
CONECT      C27    3 C15  C32  C28
CONECT      C32    3 N3   C27  C31
CONECT      C31    3 C32  C30  H39
CONECT      C30    3 C31  C29  H40
CONECT      C29    3 C30  C28  H41
CONECT      C28    3 C27  C29  H42
CONECT      N1     3 C5   C6   H43
CONECT      O1     2 C3   C4
CONECT      C1     4 C    O    H44  H45
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C25
CONECT      H32    1 C24
CONECT      H33    1 C23
CONECT      H34    1 C22
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C14
CONECT      H38    1 C13
CONECT      H39    1 C31
CONECT      H40    1 C30
CONECT      H41    1 C29
CONECT      H42    1 C28
CONECT      H43    1 N1
CONECT      H44    1 C1
CONECT      H45    1 C1
CONECT      H5     1 O4
END   
HET    6GN             92
HETNAM     6GN 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1
HETNAM   2 6GN -yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]
HETNAM   3 6GN methyl}quinolin-1-ium
FORMUL      6GN    C33 H45 N5 O7 S2 2+

RESIDUE   6GO     19
CONECT      C6A    4 O6   H6A H6AA H6AB
CONECT      O6     2 C6A  C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   HN2 HN2A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
END   
HET    6GO             19
HETSYN     6GO 6-methoxy-7H-purin-2-amine
HETNAM     6GO 6-O-methylguanine
FORMUL      6GO    C6 H7 N5 O1

RESIDUE   6GP     33
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      C9     4 O9   H91  H92  H93
CONECT      O9     2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    6GP             33
HETSYN     6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE; N-[methoxy(oxo
HETSYN   2 6GP )acetyl]-beta-D-glucosylamine; N-[methoxy(oxo)acetyl]-D
HETSYN   3 6GP -glucosylamine; N-[methoxy(oxo)acetyl]-glucosylamine
HETNAM     6GP N-[methoxy(oxo)acetyl]-beta-D-glucopyranosylamine
FORMUL      6GP    C9 H15 N1 O8

RESIDUE   6GQ     51
CONECT      O2     1 C9
CONECT      O1     1 S
CONECT      N      3 C8   C7   S
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 S
CONECT      C8     4 N    C9   H4   H5
CONECT      C5     3 C4   C6   H6
CONECT      C4     3 C5   S    C3
CONECT      N3     2 C14  C18
CONECT      C2     3 C3   C1   H7
CONECT      N1     3 C9   C13  C10
CONECT      C6     3 C5   C1   H8
CONECT      C9     3 O2   C8   N1
CONECT      C7     4 N    H9   H10  H11
CONECT      S      4 O1   N    O    C4
CONECT      C3     3 C4   C2   H12
CONECT      C1     3 C    C2   C6
CONECT      C13    4 N1   C12  H13  H14
CONECT      C12    4 C13  N2   H15  H16
CONECT      N2     3 C12  C11  C14
CONECT      C11    4 N2   C10  H17  H18
CONECT      C10    4 N1   C11  H19  H20
CONECT      C14    3 N3   N2   C15
CONECT      C18    3 N3   C17  H21
CONECT      C17    3 C18  C16  H22
CONECT      C16    3 C17  C15  H23
CONECT      C15    3 C14  C16  H24
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C5
CONECT      H7     1 C2
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C3
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C15
END   
HET    6GQ             51
HETNAM     6GQ N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl
HETNAM   2 6GQ ]ethyl}benzene-1-sulfonamide
FORMUL      6GQ    C19 H24 N4 O3 S1

RESIDUE   6GR     37
CONECT      C3     4 C2   C4   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O1   O5   H1
CONECT      OAA    1 CAN
CONECT      CAN    3 OAA  OAC  CAP
CONECT      OAC    2 CAN  H8
CONECT      CAP    3 CAN  CAJ  CAO
CONECT      CAJ    3 CAP  CAH  H9
CONECT      CAH    3 CAJ  CAG  H10
CONECT      CAG    3 CAH  CAI  H11
CONECT      CAI    3 CAG  CAO  H12
CONECT      CAO    3 CAP  CAI  O1
CONECT      O1     2 C1   CAO
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 C1
CONECT      H8     1 OAC
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    6GR             37
HETSYN     6GR 2-(alpha-L-altrosyloxy)benzoic acid; 2-(L-altrosyloxy)b
HETSYN   2 6GR enzoic acid; 2-(altrosyloxy)benzoic acid
HETNAM     6GR 2-(alpha-L-altropyranosyloxy)benzoic acid
FORMUL      6GR    C13 H16 O8

RESIDUE   6GS     41
CONECT      C2     3 N3   N1   O2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H2
CONECT      F      1 C2'
CONECT      C2'    4 F    C2M  C1'  C3'
CONECT      C2M    4 C2'  H3   H4   H5
CONECT      C1'    4 C2'  N1   O4'  H6
CONECT      N1     3 C2   C1'  C6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C6     3 C5   N1   H7
CONECT      O4'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      C4'    4 O4'  C3'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O1B  O2B
CONECT      O3B    2 PB   H15
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H17
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C2M
CONECT      H4     1 C2M
CONECT      H5     1 C2M
CONECT      H6     1 C1'
CONECT      H7     1 C6
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H14    1 O2A
xxCONECT      H15    1 O3B
xxCONECT      H17    1 O2B
END   
HET    6GS             41
HETNAM     6GS 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen dip
HETNAM   2 6GS hosphate)
FORMUL      6GS    C10 H15 F1 N2 O11 P2

RESIDUE   6GT     22
CONECT      OAA    1 CAJ
CONECT      CAJ    3 OAA  OAD  CAH
CONECT      OAD    2 CAJ  H1
CONECT      CAH    4 CAJ  CAF  H2   H3
CONECT      CAF    4 CAH  CAG  H4   H5
CONECT      CAG    4 CAF  CAI  H6   H7
CONECT      CAI    4 CAG  CAL  H8   H9
CONECT      CAL    3 CAI  OAC  CAK
CONECT      OAC    1 CAL
CONECT      CAK    3 CAL  OAB  OAE
CONECT      OAB    1 CAK
CONECT      OAE    2 CAK  H10
CONECT      H1     1 OAD
CONECT      H2     1 CAH
CONECT      H3     1 CAH
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 OAE
END   
HET    6GT             22
HETSYN     6GT 2-Ketopimelic acid
HETNAM     6GT 2-oxoheptanedioic acid
FORMUL      6GT    C7 H10 O5

RESIDUE   6GU     15
CONECT      CL6    1 C6
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 CL6  N1   C5
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    6GU             15
HETSYN     6GU 6-chloro-9H-purin-2-amine
HETNAM     6GU 6-chloroguanine
FORMUL      6GU    C5 H4 Cl1 N5

RESIDUE   6GV     48
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C9     3 C4   N10  N13
CONECT      C12    3 N11  N13  O20
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  F
CONECT      C16    3 C15  C17  H2
CONECT      C19    3 C14  C18  H3
CONECT      C27    4 C26  H4   H5   H6
CONECT      C4     3 C3   C9   C5
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C1   C5   S21
CONECT      O7     2 C1   H8
CONECT      O8     2 C3   H9
CONECT      N10    2 C9   N11
CONECT      N11    3 C12  N10  H10
CONECT      N13    3 C9   C12  C14
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C19  C17  H12
CONECT      O20    1 C12
CONECT      S21    4 C6   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C25  C26
CONECT      C25    4 N24  H13  H14  H15
CONECT      C26    4 C27  N24  C28  H16
CONECT      C28    4 C26  H17  H18  H19
CONECT      F      1 C15
CONECT      H1     1 C2
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C5
CONECT      H8     1 O7
CONECT      H9     1 O8
CONECT      H10    1 N11
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
END   
HET    6GV             48
HETNAM     6GV 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazo
HETNAM   2 6GV l-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1
HETNAM   3 6GV -sulfonamide
FORMUL      6GV    C18 H19 F1 N4 O5 S1

RESIDUE   6GW     51
CONECT      C1     3 C16  C26  H1
CONECT      C2     3 C3   C7   O12
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C2   C21  C6
CONECT      C8     3 C5   N9   N10
CONECT      C14    3 N10  N13  O15
CONECT      C16    3 C1   N10  C17
CONECT      C19    3 C18  C26  H3
CONECT      C20    4 C17  H4   H5   H6
CONECT      C21    3 C7   N22  O23
CONECT      C24    4 N22  C25  H7   H8
CONECT      C27    4 N22  H9   H10  H11
CONECT      C30    3 C31  C29  H12
CONECT      C31    3 C30  C25  H13
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C7   C5   H14
CONECT      N9     2 C8   N13
CONECT      N10    3 C8   C14  C16
CONECT      O11    2 C4   H15
CONECT      O12    2 C2   H16
CONECT      N13    3 C14  N9   H17
CONECT      O15    1 C14
CONECT      C17    3 C16  C20  C18
CONECT      C18    3 C19  C17  H18
CONECT      N22    3 C21  C24  C27
CONECT      O23    1 C21
CONECT      C25    3 C24  C31  S28
CONECT      C26    3 C1   C19  H19
CONECT      S28    2 C25  C29
CONECT      C29    3 C30  S28  H20
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C6
CONECT      H15    1 O11
CONECT      H16    1 O12
CONECT      H17    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C26
CONECT      H20    1 C29
END   
HET    6GW             51
HETNAM     6GW 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-
HETNAM   2 6GW dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl
HETNAM   3 6GW ]benzamide
FORMUL      6GW    C22 H20 N4 O4 S1

RESIDUE   6GX     60
CONECT      O1     2 C5   C6
CONECT      O2     1 C11
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  H1   H2   H3
CONECT      N2     3 C11  C10  H4
CONECT      C10    4 N2   C9   H5   H6
CONECT      C9     4 C10  N1   H7   H8
CONECT      N1     3 C9   C8   H9
CONECT      C8     4 N1   C7   H11  H12
CONECT      C7     3 C8   C5   C13
CONECT      C5     3 O1   C7   N
CONECT      C6     4 O1   H13  H14  H15
CONECT      N      2 C5   C4
CONECT      C13    3 C7   C14  H16
CONECT      C14    3 C13  C4   H17
CONECT      C4     3 N    C14  O
CONECT      O      2 C4   C3
CONECT      C3     4 O    C2   H18  H19
CONECT      C2     3 C3   C15  C1
CONECT      C15    3 C2   C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  C1   C19
CONECT      C1     3 C2   C18  C
CONECT      C      4 C1   H23  H24  H25
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H26
CONECT      C23    3 C24  C22  H27
CONECT      C22    3 C23  C21  H28
CONECT      C21    3 C22  C20  H29
CONECT      C20    3 C19  C21  H30
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 N2
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N1
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C24
CONECT      H27    1 C23
CONECT      H28    1 C22
CONECT      H29    1 C21
CONECT      H30    1 C20
END   
HET    6GX             60
HETNAM     6GX N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)meth
HETNAM   2 6GX oxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
FORMUL      6GX    C25 H29 N3 O3

RESIDUE   6GY     79
CONECT      C1     3 C2   C6   CL
CONECT      C2     3 C1   N3   N29
CONECT      C3     4 P1   H1   H2   H3
CONECT      C4     3 N3   N5   N7
CONECT      C6     3 C1   N5   H4
CONECT      C9     3 C10  C8   H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  O14  C8
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H8   H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C26    4 N25  C27  H13  H14
CONECT      N3     2 C2   C4
CONECT      N5     2 C4   C6
CONECT      N7     3 C4   C8   H15
CONECT      C8     3 C9   C13  N7
CONECT      N16    3 C11  C17  C21
CONECT      C17    4 C18  N16  H16  H17
CONECT      C19    4 C18  C20  N22  H18
CONECT      C20    4 C19  C21  H19  H20
CONECT      C21    4 N16  C20  H21  H22
CONECT      N22    3 C19  C23  C27
CONECT      C23    4 N22  C24  H24  H25
CONECT      C24    4 C23  N25  H26  H27
CONECT      N25    3 C26  C24  C28
CONECT      C27    4 C26  N22  H29  H30
CONECT      C28    4 N25  H31  H32  H33
CONECT      N29    3 C2   C30  H34
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  P1
CONECT      C32    3 C31  C33  H35
CONECT      C33    3 C32  C34  H36
CONECT      C34    3 C33  C35  H37
CONECT      C35    3 C30  C34  H38
CONECT      P1     4 C3   C31  C37  O41
CONECT      C37    4 P1   H39  H40  H41
CONECT      O41    1 P1
CONECT      CL     1 C1
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 N7
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 N29
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C37
END   
HET    6GY             79
HETSYN     6GY Brigatinib
HETNAM     6GY 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-me
HETNAM   2 6GY thoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pheny
HETNAM   3 6GY l}pyrimidine-2,4-diamine
FORMUL      6GY    C29 H39 Cl1 N7 O2 P1

RESIDUE   6GZ     60
CONECT      BR     1 C16
CONECT      C16    3 BR   C15  C4
CONECT      C15    3 C16  C7   H1
CONECT      C7     3 C15  C8   C6
CONECT      C8     4 C7   N    H2   H3
CONECT      N      3 C8   C13  C9
CONECT      C13    4 N    C14  C12  H5
CONECT      C14    3 C13  O2   O1
CONECT      O2     1 C14
CONECT      O1     2 C14  H6
CONECT      C12    4 C13  C11  H7   H8
CONECT      C11    4 C12  C10  H9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C9     4 N    C10  H13  H14
CONECT      C6     3 C7   C5   H15
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 C16  C5   O
CONECT      O      2 C4   C3
CONECT      C3     4 O    C2   H17  H18
CONECT      C2     3 C3   C17  C1
CONECT      C17    3 C2   C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C1   C21
CONECT      C1     3 C2   C20  C
CONECT      C      4 C1   H22  H23  H24
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H25
CONECT      C25    3 C26  C24  H26
CONECT      C24    3 C25  C23  H27
CONECT      C23    3 C24  C22  H28
CONECT      C22    3 C21  C23  H29
CONECT      H1     1 C15
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H5     1 C13
CONECT      H6     1 O1
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C26
CONECT      H26    1 C25
CONECT      H27    1 C24
CONECT      H28    1 C23
CONECT      H29    1 C22
END   
HET    6GZ             60
HETNAM     6GZ (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)metho
HETNAM   2 6GZ xy]phenyl}methyl)piperidine-2-carboxylic acid
FORMUL      6GZ    C27 H28 Br1 N1 O3

RESIDUE   6H0     51
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   H1
CONECT      C4     4 C5   N3   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 C6   O7   H8   H9
CONECT      C8     3 C9   O7   C13
CONECT      C9     3 C8   C10  H10
CONECT      N3     3 C2   C4   H11
CONECT      O7     2 C7   C8
CONECT      C13    3 C8   C12  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C11  C14
CONECT      C14    4 C12  N15  H15  H16
CONECT      N15    3 C14  C16  H17
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  S24  C22
CONECT      S24    4 C21  O27  O25  N26
CONECT      O27    1 S24
CONECT      O25    1 S24
CONECT      N26    3 S24  H20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 N3
CONECT      H12    1 C13
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N15
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N26
CONECT      H21    1 N26
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    6H0             51
HETNAM     6H0 ~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-
HETNAM   2 6H0 benzamide
FORMUL      6H0    C19 H23 N3 O5 S1

RESIDUE   6H1     32
CONECT      C2     3 C3   C1   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C1     4 C2   C8   H3   H4
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C5   C7   H5
CONECT      C8     3 C1   C9   C13
CONECT      C7     3 C2   C6   H6
CONECT      C9     3 C8   C10  O17
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C11  C13  O14
CONECT      C13    3 C8   C12  H8
CONECT      O14    2 C12  C16
CONECT      O15    2 C11  C16
CONECT      C16    4 O14  O15  H9   H11
CONECT      O17    2 C9   H10
CONECT      C18    4 C5   F19  F20  F21
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 O17
CONECT      H11    1 C16
END   
HET    6H1             32
HETNAM     6H1 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxo
HETNAM   2 6H1 l-5-ol
FORMUL      6H1    C15 H11 F3 O3

RESIDUE   6H2     27
CONECT      C2     3 C3   C7   C10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H3
CONECT      O8     2 C5   H4
CONECT      O9     2 C4   H5
CONECT      C10    3 C2   N11  C14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C15
CONECT      N13    3 C12  C14  C18
CONECT      C14    3 C10  N13  H6
CONECT      C15    3 C12  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 N13  C17  H10
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 O8
CONECT      H5     1 O9
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
END   
HET    6H2             27
HETNAM     6H2 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol
FORMUL      6H2    C13 H10 N2 O2

RESIDUE   6H3     61
CONECT      C18    3 C17  C20 CL19
CONECT      C13    3 C12  C10  N14
CONECT      C12    3 C13  C11  H1
CONECT      C17    3 C18  N16  H2
CONECT      C15    3 N14  N16  N33
CONECT      C11    3 C12  C08  H3
CONECT      C10    3 C13  C09  H4
CONECT      C22    3 N21  C23  C27
CONECT      C20    3 C18  N21  N33
CONECT      C01    4 N02  H5   H6   H7
CONECT      N02    3 C01  C03  C05
CONECT      C03    4 N02  C04  H9   H10
CONECT      C04    4 C03  N07  H11  H12
CONECT      C05    4 N02  C06  H13  H14
CONECT      C06    4 C05  N07  H15  H16
CONECT      N07    3 C04  C06  C08
CONECT      C08    3 C11  N07  C09
CONECT      C09    3 C10  C08  H17
CONECT      N14    3 C13  C15  H18
CONECT      N16    2 C17  C15
CONECT     CL19    1 C18
CONECT      N21    3 C22  C20  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C22  C26  N28
CONECT      N28    3 C27  C29  H24
CONECT      C29    3 N28  C30  O32
CONECT      C30    4 C29  C31  H25  H26
CONECT      C31    4 C30  H27  H28  H29
CONECT      O32    1 C29
CONECT      N33    2 C15  C20
CONECT      H1     1 C12
CONECT      H2     1 C17
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C09
CONECT      H18    1 N14
CONECT      H19    1 N21
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 N28
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C31
END   
HET    6H3             61
HETNAM     6H3 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]am
HETNAM   2 6H3 ino}pyrimidin-4-yl)amino]phenyl}propanamide
FORMUL      6H3    C24 H28 Cl1 N7 O1

RESIDUE   6H4     58
CONECT      C10    3 C13  C09  H1
CONECT      C11    3 C12  C08  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C10  C12  N14
CONECT      C15    3 N14  N16  N33
CONECT      C17    3 C18  N16  H4
CONECT      C18    3 C17  C20 CL19
CONECT      C20    3 C18  O21  N33
CONECT      C01    4 N02  H5   H6   H7
CONECT      N02    3 C01  C03  C05
CONECT      C03    4 N02  C04  H9   H10
CONECT      C04    4 C03  N07  H11  H12
CONECT      C05    4 N02  C06  H13  H14
CONECT      C06    4 C05  N07  H15  H16
CONECT      N07    3 C04  C06  C08
CONECT      C08    3 C11  N07  C09
CONECT      C09    3 C10  C08  H17
CONECT      N14    3 C13  C15  H18
CONECT      N16    2 C15  C17
CONECT     CL19    1 C18
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C22  C26  N28
CONECT      N28    3 C27  C29  H23
CONECT      C29    3 N28  C30  O32
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C30  H26  H27
CONECT      O32    1 C29
CONECT      N33    2 C15  C20
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C17
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C09
CONECT      H18    1 N14
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 N28
CONECT      H24    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
END   
HET    6H4             58
HETNAM     6H4 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]am
HETNAM   2 6H4 ino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
FORMUL      6H4    C24 H25 Cl1 N6 O2

RESIDUE   6H5     75
CONECT      N1     3 C8   C7   H1
CONECT      C3     3 C4   C2   C29
CONECT      N2     2 C8   H2
CONECT      C4     3 C3   C5   H3
CONECT      C9     4 C10  N3   H4   H5
CONECT      C8     3 N1   N2   N3
CONECT      C7     3 N1   C6   O3
CONECT      C6     3 C7   C5   C28
CONECT      C5     3 C4   C6   H6
CONECT      C10    3 C9   C22  C11
CONECT      C12    3 C13  C18  O1
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C16  O2
CONECT      C15    4 O2   H8   H9   H10
CONECT      C16    3 C14  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C20    3 C21  C19  H13
CONECT      C22    3 C10  N4   C21
CONECT      C23    4 C24  N4   H14  H15
CONECT      C24    4 C23  C25  H16  H17
CONECT      C28    3 C6   C29  H18
CONECT      C26    4 C25  C27  H19  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      C18    3 C12  C17  H23
CONECT      O4     1 C
CONECT      C      3 O4   O    C1
CONECT      O      2 C    H24
CONECT      C1     4 C    N    C2   H25
CONECT      N      3 C1   H26  H27
CONECT      C2     4 C3   C1   H29  H30
CONECT      C29    3 C3   C28  H31
CONECT      O3     1 C7
CONECT      N3     3 C9   C8   H32
CONECT      N4     3 C22  C23  C27
CONECT      C27    4 C26  N4   H33  H34
CONECT      C21    3 C20  C22  H35
CONECT      C19    3 C20  C11  H36
CONECT      C11    3 C10  C19  O1
CONECT      O1     2 C12  C11
CONECT      O2     2 C14  C15
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C5
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C28
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C18
CONECT      H24    1 O
CONECT      H25    1 C1
CONECT      H26    1 N
CONECT      H27    1 N
CONECT      H29    1 C2
CONECT      H30    1 C2
CONECT      H31    1 C29
CONECT      H32    1 N3
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C21
CONECT      H36    1 C19
END   
HET    6H5             75
HETNAM     6H5 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]m
HETNAM   2 6H5 ethyl}carbamimidoyl)carbamoyl]-L-phenylalanine
FORMUL      6H5    C30 H35 N5 O5

RESIDUE   6H6     24
CONECT      O      1 C11
CONECT      N1     3 C2   C8   C9
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   O2
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C3   C7
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 O    C10  OXT
CONECT      OXT    2 C11  HXT
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HXT    1 OXT
END   
HET    6H6             24
HETNAM     6H6 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
FORMUL      6H6    C10 H9 N1 O4

RESIDUE   6H7     45
CONECT      C      3 O    CA   NAX
CONECT      N      3 CA   CD   H1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H3
CONECT      CAE    4 CAF  CAB  OAG  H4
CONECT      CAF    4 CAE  H5   H6   H7
CONECT      CAH    4 CAI  CAS  CAD  H8
CONECT      CAL    3 CAM  CAI  NAJ
CONECT      CAM    3 CAL  OAU  OAT
CONECT      NAX    3 C    H9   H10
CONECT      CB     4 CA   CG   H11  H12
CONECT      CG     4 CB   CD   SAK  H13
CONECT      CD     4 N    CG   H14  H15
CONECT      SAK    2 CG   CAI
CONECT      CAI    3 CAH  CAL  SAK
CONECT      CAS    4 CAH  H16  H17  H18
CONECT      OAU    1 CAM
CONECT      OAT    2 CAM  H19
CONECT      NAJ    3 CAL  CAD  CAA
CONECT      CAD    4 CAH  NAJ  CAB  H20
CONECT      CAB    4 CAE  CAD  CAA  H21
CONECT      CAA    3 NAJ  CAB  OAC
CONECT      OAC    1 CAA
CONECT      OAG    2 CAE  H22
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAH
CONECT      H9     1 NAX
CONECT      H10    1 NAX
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H13    1 CG
CONECT      H14    1 CD
CONECT      H15    1 CD
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 OAT
CONECT      H20    1 CAD
CONECT      H21    1 CAB
CONECT      H22    1 OAG
END   
HET    6H7             45
HETSYN     6H7 ertapenem
HETNAM     6H7 (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]su
HETNAM   2 6H7 lfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabic
HETNAM   3 6H7 yclo[3.2.0]hept-2-ene-2-carboxylic acid
FORMUL      6H7    C15 H21 N3 O5 S

RESIDUE   6H8     27
CONECT      C2     3 C3   C8   N1
CONECT      C4     3 C6   C3   N2
CONECT      C5     3 N4   N3   N2
CONECT      C6     3 C4   C7   H1
CONECT      C1     3 N1   N5   N
CONECT      C3     3 C2   C4   H2
CONECT      C8     3 C2   C7   N5
CONECT      N4     2 C5   H3
CONECT      N3     3 C5   H4   H5
CONECT      N2     3 C4   C5   H6
CONECT      C7     3 C6   C8   H7
CONECT      N1     3 C2   C1   H8
CONECT      N5     2 C1   C8
CONECT      N      3 C1   C    H10
CONECT      C      4 N    H11  H12  H13
CONECT      H1     1 C6
CONECT      H2     1 C3
CONECT      H3     1 N4
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H6     1 N2
CONECT      H7     1 C7
CONECT      H8     1 N1
CONECT      H10    1 N
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    6H8             27
HETNAM     6H8 N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine
FORMUL      6H8    C9 H12 N6

RESIDUE   6H9     26
CONECT      C1     3 N1   N4   N
CONECT      C2     3 C3   C8   N1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   O    N2
CONECT      O      1 C6
CONECT      N2     3 C6   N3   H3
CONECT      N3     3 N2   H4   H5
CONECT      C7     3 C5   C8   H6
CONECT      C8     3 C2   C7   N4
CONECT      N1     3 C1   C2   H7
CONECT      N4     2 C1   C8
CONECT      N      3 C1   C    H9
CONECT      C      4 N    H10  H11  H12
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H9     1 N
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    6H9             26
HETNAM     6H9 2-(methylamino)-1H-benzimidazole-5-carbohydrazide
FORMUL      6H9    C9 H11 N5 O1

RESIDUE   6HA     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    6HA             39
HETNAM     6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSP
HETNAM   2 6HA HORYL-D-ARABINO-HEXITOL
FORMUL      6HA    C11 H16 N5 O6 P1

RESIDUE   6HB     47
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA   HN
CONECT      CA     4 N6   CB   HA1  HA2
CONECT      CB     4 CA   OB   CC   HB
CONECT      OB     2 CB   HOB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   HD2  HD1
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3'  H4
xxCONECT      H3     1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN     1 N6
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HC     1 CC
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H4     1 O3'
CONECT      OP3    2 P    H1
xxCONECT      H1     1 OP3
END   
HET    6HB             47
HETNAM     6HB 2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(d
HETNAM   2 6HB ihydrogen phosphate)
FORMUL      6HB    C14 H20 N5 O7 P1

RESIDUE   6HC     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    6HC             37
HETNAM     6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOS
HETNAM   2 6HC PHORYL-D-ARABINO-HEXITOL
FORMUL      6HC    C10 H16 N3 O7 P1

RESIDUE   6HD     24
CONECT      O      1 C6
CONECT      C6     3 O    N2   C5
CONECT      N2     3 C6   H1   H2
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C7     3 C5   C8   H5
CONECT      C8     3 C7   C2   N3
CONECT      C2     3 C3   C8   N1
CONECT      N1     3 C2   C1   H6
CONECT      N3     2 C8   C1
CONECT      C1     3 N1   N3   N
CONECT      N      3 C1   C    H8
CONECT      C      4 N    H9   H10  H11
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C7
CONECT      H6     1 N1
CONECT      H8     1 N
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    6HD             24
HETNAM     6HD 2-(methylamino)-1H-benzimidazole-5-carboxamide
FORMUL      6HD    C9 H10 N4 O1

RESIDUE   6HE     69
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D HAD1 HAD2 HAD3
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
END   
HET    6HE             69
HETNAM     6HE 6-METHY-6-DEPROPIONATEHEMIN
FORMUL      6HE    C32 H30 Fe1 N4 O2

RESIDUE   6HF     62
CONECT      C01    4 N02 H012 H011 H013
CONECT      N02    3 C01  C03  C05
CONECT      C03    4 N02  C04 H032 H031
CONECT      C04    4 C03  N07 H042 H041
CONECT      C05    4 N02  C06 H051 H052
CONECT      C06    4 C05  N07 H062 H061
CONECT      N07    3 C04  C06  C08
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C13 H101
CONECT      C11    3 C08  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C10  C12  N14
CONECT      N14    3 C13  C15 H141
CONECT      C15    3 N14  N16  N35
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  N21
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  N21 H201
CONECT      N21    3 C17  C20 H211
CONECT      C22    3 C18  O23  N35
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  C34
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  N28  C33
CONECT      N28    3 C27  C29 H281
CONECT      C29    3 N28  C30  O32
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30 H312 H311
CONECT      O32    1 C29
CONECT      C33    3 C27  C34 H331
CONECT      C34    3 C24  C33 H341
CONECT      N35    2 C15  C22
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 N14
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 N21
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 N28
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H341    1 C34
END   
HET    6HF             62
HETSYN     6HF CPT-1691; N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]a
HETSYN   2 6HF mino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2
HETSYN   3 6HF -enamide
HETNAM     6HF N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-p
HETNAM   2 6HF yrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
FORMUL      6HF    C26 H27 N7 O2

RESIDUE   6HG     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    6HG             40
HETNAM     6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSP
HETNAM   2 6HG HORYL-D-ARABINO-HEXITOL
FORMUL      6HG    C11 H16 N5 O7 P1

RESIDUE   6HH     49
CONECT      C4     3 C3   C5   H3
CONECT      N2     3 C10  H7   H8
CONECT      C7     3 C6   C8   C11
CONECT      C6     3 C7   C1   C5
CONECT      C9     3 C8   C10  C12
CONECT      C13    3 C12  C14  H9
CONECT      C20    4 C21  C19  H16  H15
CONECT      C21    4 C20  C22  H18  H17
CONECT      C8     3 C7   C9   H5
CONECT      C18    4 C19  C3   C22  C23
CONECT      C16    3 C15  C17  H11
CONECT      C19    4 C20  C18  H14  H13
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C18  C2
CONECT      C5     3 C4   C6   H4
CONECT      C10    3 N2   C9   N1
CONECT      N1     2 C10  C11
CONECT      C11    3 C7   N1   H6
CONECT      C12    3 C9   C13  C17
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C16  C14  CL1
CONECT      C17    3 C16  C12  H12
CONECT      CL1    1 C15
CONECT      C22    4 C21  C18  H19  H20
CONECT      C23    3 C18  O1   O2
CONECT      O1     1 C23
CONECT      O2     2 C23  H21
CONECT      H3     1 C4
CONECT      H7     1 N2
CONECT      H8     1 N2
CONECT      H9     1 C13
CONECT      H16    1 C20
CONECT      H15    1 C20
CONECT      H18    1 C21
CONECT      H17    1 C21
CONECT      H5     1 C8
CONECT      H11    1 C16
CONECT      H14    1 C19
CONECT      H13    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C5
CONECT      H6     1 C11
CONECT      H10    1 C14
CONECT      H12    1 C17
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 O2
END   
HET    6HH             49
HETNAM     6HH 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyc
HETNAM   2 6HH lopentane-1-carboxylic acid
FORMUL      6HH    C23 H21 Cl1 N2 O2

RESIDUE   6HI     68
CONECT      N3     2 C5   C2
CONECT      C4     4 C6   H4   H4A  H4B
CONECT      C5     3 N3   C12  C27
CONECT      C6     4 C4   C13  N4   H6
CONECT      C7     4 C8   C12  H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C23  C32  H26
CONECT      F2     1 C29
CONECT      C29    3 C20  F2   C23
CONECT      C23    3 C26  C29  H23
CONECT      C32    3 C17  C26  C1
CONECT      C1     4 C32  N2   H1   H1A
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   O2   C2
CONECT      O2     1 C3
CONECT      C2     3 N3   C3   N4
CONECT      N4     3 C6   C2   C12
CONECT      C12    3 C5   C7   N4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O7   O6
CONECT      O7     1 C36
CONECT      O6     2 C36  HO6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    6HI             68
HETNAM     6HI (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophe
HETNAM   2 6HI nyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyh
HETNAM   3 6HI eptanoic acid
FORMUL      6HI    C27 H31 F2 N3 O5

RESIDUE   6HJ     53
CONECT      C4     3 C5   N3   NAG
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBD    3 CBB  H1   H2
CONECT      CBB    3 CBD  CBA  H4
CONECT      CBA    3 CBB  OBC  NAW
CONECT      OBC    1 CBA
CONECT      NAW    3 CBA  CAX  CAV
CONECT      CAX    4 NAW  CAS  H6   H7
CONECT      CAV    4 NAW  CAU  H8   H9
CONECT      CAU    4 CAV  CAT  H10  H11
CONECT      CAT    4 CAU  CAS  H12  H13
CONECT      CAS    4 CAX  CAT  NAG  H14
CONECT      NAG    3 C4   CAS  NAH
CONECT      NAH    2 NAG  CAI
CONECT      C2     3 N1   N3   H15
CONECT      NAY    3 C6   H16  H17
CONECT      CAI    3 C5   NAH  CAJ
CONECT      CAJ    3 CAI  CAK  CAN
CONECT      CAK    3 CAJ  CAO  CAL
CONECT      CAO    3 CAK  CAP  H18
CONECT      CAP    3 CAO  CAQ  H19
CONECT      CAQ    3 CAP  CAR  H20
CONECT      CAR    3 CAQ  CAL  H21
CONECT      CAL    3 CAK  CAR  NAM
CONECT      NAM    3 CAL  CAZ  CAN
CONECT      CAZ    4 NAM  H22  H23  H24
CONECT      CAN    3 CAJ  NAM  H25
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H4     1 CBB
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAS
CONECT      H15    1 C2
CONECT      H16    1 NAY
CONECT      H17    1 NAY
CONECT      H18    1 CAO
CONECT      H19    1 CAP
CONECT      H20    1 CAQ
CONECT      H21    1 CAR
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CAZ
CONECT      H25    1 CAN
END   
HET    6HJ             53
HETNAM     6HJ (R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazol
HETNAM   2 6HJ o[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
FORMUL      6HJ    C22 H23 N7 O1

RESIDUE   6HK     45
CONECT      O2     1 C13
CONECT      C13    3 O2   N2   C12
CONECT      N2     3 C13  C14  H9
CONECT      C14    3 N2   C6   C15
CONECT      C6     3 C14  C5   N1
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H3
CONECT      C15    3 C14  C3   H10
CONECT      C3     3 C4   C15  C2
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     3 C2   O3   O1
CONECT      O3     2 C1   C20
CONECT      C20    4 O3  H203 H202 H201
CONECT      O1     1 C1
CONECT      C12    3 C13  C7   C11
CONECT      C7     3 C12  N1   C8
CONECT      N1     3 C6   C7   H5
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C10  C8   C16
CONECT      C8     3 C7   C9   H6
CONECT      C16    3 C9   N4   C17
CONECT      N4     3 C16  C19  C18
CONECT      C19    4 N4  H193 H191 H192
CONECT      C18    3 N4   N3   H12
CONECT      N3     2 C18  C17
CONECT      C17    3 C16  N3   H11
CONECT      H9     1 N2
CONECT      H4     1 C5
CONECT      H3     1 C4
CONECT      H10    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H5     1 N1
CONECT      H8     1 C11
CONECT      H7     1 C10
CONECT      H6     1 C8
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H12    1 C18
CONECT      H11    1 C17
END   
HET    6HK             45
HETNAM     6HK methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihy
HETNAM   2 6HK dro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
FORMUL      6HK    C20 H18 N4 O3

RESIDUE   6HL     52
CONECT      C4     3 C5   N3   NAM
CONECT      C5     3 C4   C6   CAO
CONECT      C6     3 C5   N1   NBD
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBC    3 CBB  H1   H2
CONECT      CBB    3 CBC  CAZ  H4
CONECT      CAZ    3 CBB  OBA  NAW
CONECT      OBA    1 CAZ
CONECT      NAW    3 CAZ  CAX  CAV
CONECT      CAX    4 NAW  CAY  H6   H7
CONECT      CAV    4 NAW  CAU  H8   H9
CONECT      CAU    4 CAV  CAT  H10  H11
CONECT      CAT    4 CAU  CAY  H12  H13
CONECT      CAY    4 CAX  CAT  NAM  H14
CONECT      NAM    3 C4   CAY  NAN
CONECT      NAN    2 NAM  CAO
CONECT      C2     3 N1   N3   H15
CONECT      NBD    3 C6   H16  H17
CONECT      CAO    3 C5   NAN  CAC
CONECT      CAC    3 CAO  CAD  CAB
CONECT      CAD    3 CAC  CAG  CAE
CONECT      CAG    3 CAD  CAH  H18
CONECT      CAH    3 CAG  CAI  H19
CONECT      CAI    3 CAH  CAJ  H20
CONECT      CAJ    3 CAI  CAE  H21
CONECT      CAE    3 CAD  CAJ  CAF
CONECT      CAF    3 CAE  CAA  H22
CONECT      CAA    3 CAF  CAB  H23
CONECT      CAB    3 CAC  CAA  H24
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H4     1 CBB
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAY
CONECT      H15    1 C2
CONECT      H16    1 NBD
CONECT      H17    1 NBD
CONECT      H18    1 CAG
CONECT      H19    1 CAH
CONECT      H20    1 CAI
CONECT      H21    1 CAJ
CONECT      H22    1 CAF
CONECT      H23    1 CAA
CONECT      H24    1 CAB
END   
HET    6HL             52
HETNAM     6HL (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d
HETNAM   2 6HL ]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
FORMUL      6HL    C23 H22 N6 O1

RESIDUE   6HM     34
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C12  C14  H2   H3
CONECT      C15    3 C14  O16  O17
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C01  C05  H8
CONECT      C07    3 C04  C08  C12
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C07  C11
CONECT      C14    4 C13  C15  C18  H12
CONECT      O16    1 C15
CONECT      O17    2 C15  H13
CONECT      C18    3 C14  O19  O20
CONECT      O19    2 C18  H14
CONECT      O20    1 C18
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 O17
CONECT      H14    1 O19
END   
HET    6HM             34
HETNAM     6HM [([1,1'-biphenyl]-2-yl)methyl]propanedioic acid
FORMUL      6HM    C16 H14 O4

RESIDUE   6HN     24
CONECT      N1     3 CE   O2   O1
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 N1   CD   HE   HEA
CONECT      O2     1 N1
CONECT      O1     1 N1
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HXT    1 OXT
END   
HET    6HN             24
HETNAM     6HN 6-nitro-L-norleucine
FORMUL      6HN    C6 H12 N2 O4

RESIDUE   6HO     24
CONECT      C2     3 C3   C7   F1
CONECT      C3     3 C2   C4   H15
CONECT      C5     3 C6   C4   H17
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H18
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      C11    4 C12  N10  H20  H19
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  H22
CONECT      C14    4 C13  N10  H23  H24
CONECT      F1     1 C2
CONECT      C4     3 C3   C5   H16
CONECT      N10    3 C8   C11  C14
CONECT      H15    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C7
CONECT      H20    1 C11
CONECT      H19    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H16    1 C4
END   
HET    6HO             24
HETNAM     6HO (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone
FORMUL      6HO    C11 H10 F1 N1 O1

RESIDUE   6HP     31
CONECT      C1     4 C2   H18  H17  H16
CONECT      C2     4 C1   C3   C4   H19
CONECT      C3     4 C2   H22  H21  H20
CONECT      C6     3 C7   O5   N14
CONECT      C7     3 C6   C8   H25
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      C11    4 N10  H27  H28  H26
CONECT      C12    3 N10  O13  N14
CONECT      C15    4 N14  H31  H30  H29
CONECT      C4     4 C2   O5   H23  H24
CONECT      O5     2 C6   C4
CONECT      N10    3 C8   C11  C12
CONECT      O13    1 C12
CONECT      N14    3 C6   C12  C15
CONECT      H18    1 C1
CONECT      H17    1 C1
CONECT      H16    1 C1
CONECT      H19    1 C2
CONECT      H22    1 C3
CONECT      H21    1 C3
CONECT      H20    1 C3
CONECT      H25    1 C7
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H26    1 C11
CONECT      H31    1 C15
CONECT      H30    1 C15
CONECT      H29    1 C15
CONECT      H23    1 C4
CONECT      H24    1 C4
END   
HET    6HP             31
HETNAM     6HP 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-d
HETNAM   2 6HP ione
FORMUL      6HP    C10 H16 N2 O3

RESIDUE   6HQ     20
CONECT      C1     4 N2   H11  H13  H12
CONECT      C3     3 N2   O4   N5
CONECT      C6     3 C8   N5   O7
CONECT      C8     4 C6   C10  N2   C9
CONECT      C10    4 C8   H19  H18  H20
CONECT      N2     3 C1   C3   C8
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H14
CONECT      O7     1 C6
CONECT      C9     4 C8   H15  H16  H17
CONECT      H11    1 C1
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H19    1 C10
CONECT      H18    1 C10
CONECT      H20    1 C10
CONECT      H14    1 N5
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
END   
HET    6HQ             20
HETNAM     6HQ 1,5,5-trimethylimidazolidine-2,4-dione
FORMUL      6HQ    C6 H10 N2 O2

RESIDUE   6HR     46
CONECT      C1     4 C2   H25  H26  H27
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H28
CONECT      C5     3 C6   C4   H30
CONECT      C6     3 C5   C7   H31
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C23  C9
CONECT      C10    3 C21  C9   N11
CONECT      C12    3 N11  N13  S20
CONECT      C14    3 C15  C19  N13
CONECT      C15    4 C14  C16  H34  H35
CONECT      C16    4 C15  C17  H37  H36
CONECT      C19    3 C14  S20  H41
CONECT      C21    3 C10  C22  H42
CONECT      C22    3 C21  C23  H43
CONECT      C23    3 C8   C22  C24
CONECT      C24    4 C23  H44  H45  H46
CONECT      C4     3 C3   C5   H29
CONECT      C9     3 C8   C10  H32
CONECT      N11    3 C10  C12  H33
CONECT      N13    2 C12  C14
CONECT      C17    4 C16  O18  H38  H39
CONECT      O18    2 C17  H40
CONECT      S20    2 C12  C19
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C3
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H34    1 C15
CONECT      H35    1 C15
CONECT      H37    1 C16
CONECT      H36    1 C16
CONECT      H41    1 C19
CONECT      H42    1 C21
CONECT      H43    1 C22
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H29    1 C4
CONECT      H32    1 C9
CONECT      H33    1 N11
CONECT      H38    1 C17
CONECT      H39    1 C17
CONECT      H40    1 O18
END   
HET    6HR             46
HETNAM     6HR 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thi
HETNAM   2 6HR azol-4-yl}propan-1-ol
FORMUL      6HR    C20 H22 N2 O1 S1

RESIDUE   6HS     67
CONECT      C11    4 C21  O11  O51  H1
CONECT      C12    4 C22  C62  N12  H2
CONECT      C13    4 C23  O53  O62  H3
CONECT      C21    4 C11  C31  N21  H4
CONECT      C22    4 C12  C32  H5   H6
CONECT      C23    4 C13  C33  O23  H7
CONECT      C31    4 C21  C41  H8   H9
CONECT      C32    4 C22  C42  N32  H10
CONECT      C33    4 C23  C43  N33  H11
CONECT      C41    3 C31  C51  H12
CONECT      C42    4 C32  C52  O11  H13
CONECT      C43    4 C33  C53  C83  O43
CONECT      C51    3 C41  C61  O51
CONECT      C52    4 C42  C62  O52  H14
CONECT      C53    4 C43  O53  H15  H16
CONECT      C61    4 C51  O61  H17  H18
CONECT      C62    4 C12  C52  O62  H19
CONECT      C83    4 C43  H20  H21  H22
CONECT      C93    4 N33  H23  H24  H25
CONECT      N12    3 C12  H26  H27
CONECT      N21    3 C21  H29  H30
CONECT      N32    3 C32  H32  H33
CONECT      N33    3 C33  C93  H35
CONECT      O61    2 C61  H37
CONECT      O11    2 C11  C42
CONECT      O23    2 C23  H38
CONECT      O43    2 C43  H39
CONECT      O51    2 C11  C51
CONECT      O52    2 C52  H40
CONECT      O53    2 C13  C53
CONECT      O62    2 C13  C62
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C33
CONECT      H12    1 C41
CONECT      H13    1 C42
CONECT      H14    1 C52
CONECT      H15    1 C53
CONECT      H16    1 C53
CONECT      H17    1 C61
CONECT      H18    1 C61
CONECT      H19    1 C62
CONECT      H20    1 C83
CONECT      H21    1 C83
CONECT      H22    1 C83
CONECT      H23    1 C93
CONECT      H24    1 C93
CONECT      H25    1 C93
CONECT      H26    1 N12
CONECT      H27    1 N12
CONECT      H29    1 N21
CONECT      H30    1 N21
CONECT      H32    1 N32
CONECT      H33    1 N32
CONECT      H35    1 N33
CONECT      H37    1 O61
CONECT      H38    1 O23
CONECT      H39    1 O43
CONECT      H40    1 O52
END   
HET    6HS             67
HETSYN     6HS 6'-hydroxysisomicin
HETNAM     6HS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hyd
HETNAM   2 6HS roxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyc
HETNAM   3 6HS lohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabi
HETNAM   4 6HS nopyranoside
FORMUL      6HS    C19 H36 N4 O8

RESIDUE   6HT     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    6HT             39
HETNAM     6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSP
HETNAM   2 6HT HORYL-D-ARABINO-HEXITOL
FORMUL      6HT    C11 H17 N2 O8 P1

RESIDUE   6HU     60
CONECT      C1     4 O2   H35  H36  H37
CONECT      C3     4 C6   O2   C4   H31
CONECT      C6     4 C3   N7   H41  H42
CONECT      C8     3 N7   C9   H43
CONECT      C10    3 C9   N11  N30
CONECT      C12    3 C13  N11  C18
CONECT      C13    3 C12  C14  H46
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H47  H49  H48
CONECT      C21    4 C20  N22  H54  H53
CONECT      C23    3 C14  C24  C28
CONECT      C24    3 C23  C25  H55
CONECT      C25    3 C24  C26  H56
CONECT      C26    3 C25  C27  H57
CONECT      C27    3 C26  C28  H58
CONECT      C28    3 C23  C27  C29
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   O5   H38  H39
CONECT      O5     2 C4   H40
CONECT      N7     3 C6   C8   N30
CONECT      C9     3 C8   C10  H44
CONECT      N11    3 C10  C12  H45
CONECT      C17    3 C15  C18  H50
CONECT      C18    3 C12  C17  O19
CONECT      O19    2 C18  C20
CONECT      C20    4 C21  O19  H52  H51
CONECT      N22    3 C21  H32  H33
CONECT      C29    4 C28  H59  H61  H60
CONECT      N30    2 C10  N7
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C6
CONECT      H42    1 C6
CONECT      H43    1 C8
CONECT      H46    1 C13
CONECT      H47    1 C16
CONECT      H49    1 C16
CONECT      H48    1 C16
CONECT      H54    1 C21
CONECT      H53    1 C21
CONECT      H55    1 C24
CONECT      H56    1 C25
CONECT      H57    1 C26
CONECT      H58    1 C27
CONECT      H38    1 C4
CONECT      H39    1 C4
CONECT      H40    1 O5
CONECT      H44    1 C9
CONECT      H45    1 N11
CONECT      H50    1 C17
CONECT      H52    1 C20
CONECT      H51    1 C20
CONECT      H32    1 N22
CONECT      H33    1 N22
CONECT      H59    1 C29
CONECT      H61    1 C29
CONECT      H60    1 C29
END   
HET    6HU             60
HETNAM     6HU (2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphen
HETNAM   2 6HU yl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol
FORMUL      6HU    C23 H30 N4 O3

RESIDUE   6HV     36
CONECT      C1     4 C2   H23  H24  H22
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H25
CONECT      C5     3 C6   C4   H27
CONECT      C6     3 C5   C7   H28
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H30
CONECT      C12    3 C11  C13  H31
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13  H32  H33  H34
CONECT      C15    3 C10  O16  C17
CONECT      N18    2 C19  C17
CONECT      C19    3 N18  C20  H35
CONECT      C4     3 C3   C5   H26
CONECT      C9     3 C8   C10  H29
CONECT      O16    1 C15
CONECT      C17    3 C15  N18  S21
CONECT      C20    3 C19  S21  H36
CONECT      S21    2 C17  C20
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H22    1 C1
CONECT      H25    1 C3
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H30    1 C11
CONECT      H31    1 C12
CONECT      H32    1 C14
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C19
CONECT      H26    1 C4
CONECT      H29    1 C9
CONECT      H36    1 C20
END   
HET    6HV             36
HETNAM     6HV (2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)me
HETNAM   2 6HV thanone
FORMUL      6HV    C18 H15 N1 O1 S1

RESIDUE   6HW     36
CONECT      C1     4 C2   H23  H21  H22
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H24
CONECT      C5     3 C6   C4   H26
CONECT      C6     3 C5   C7   H27
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C19  C9
CONECT      C10    3 C9   N11  C17
CONECT      C12    3 N11  N13  S16
CONECT      C14    3 C15  N13  H30
CONECT      C15    3 C14  S16  H31
CONECT      C19    3 C8   C18  C20
CONECT      C4     3 C3   C5   H25
CONECT      C9     3 C8   C10  H28
CONECT      N11    3 C10  C12  H29
CONECT      N13    2 C12  C14
CONECT      S16    2 C12  C15
CONECT      C17    3 C10  C18  H32
CONECT      C18    3 C19  C17  H33
CONECT      C20    4 C19  H34  H35  H36
CONECT      H23    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H24    1 C3
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H25    1 C4
CONECT      H28    1 C9
CONECT      H29    1 N11
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C20
END   
HET    6HW             36
HETNAM     6HW N-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-ami
HETNAM   2 6HW ne
FORMUL      6HW    C17 H16 N2 S1

RESIDUE   6HX     27
CONECT      C1     4 C2   H16  H17  H18
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H19
CONECT      C5     3 C7   C4   N6
CONECT      C7     3 C5   C8   H23
CONECT      C8     3 C2   C7   C9
CONECT      C10    3 C11  C9   H24
CONECT      C11    3 C10  C12  H25
CONECT      C12    3 C11  C13  H26
CONECT      C13    3 C12  C14  H27
CONECT      C14    3 C13  C9   CL
CONECT      C4     3 C3   C5   H20
CONECT      N6     3 C5   H22  H21
CONECT      C9     3 C8   C10  C14
CONECT      CL     1 C14
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H23    1 C7
CONECT      H24    1 C10
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H20    1 C4
CONECT      H22    1 N6
CONECT      H21    1 N6
END   
HET    6HX             27
HETNAM     6HX 2'-chloro-6-methyl[1,1'-biphenyl]-3-amine
FORMUL      6HX    C13 H12 Cl1 N1

RESIDUE   6HY     23
CONECT      O3     2 C8   H1
CONECT      C8     3 O3   O2   C3
CONECT      O2     1 C8
CONECT      C3     4 C8   C    H2   H3
CONECT      C      4 C3   C1   H4   H5
CONECT      C1     3 C    O    C2
CONECT      O      1 C1
CONECT      C2     3 C1   C5   C4
CONECT      C5     3 C2   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   O1   N
CONECT      O1     1 C7
CONECT      N      3 C7   C4   H8
CONECT      C4     3 C2   N    H9
CONECT      H1     1 O3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H9     1 C4
CONECT      H8     1 N
END   
HET    6HY             23
HETNAM     6HY 4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)b
HETNAM   2 6HY utanoic acid
FORMUL      6HY    C9 H9 N1 O4

RESIDUE   6HZ     40
CONECT      C1     4 C2   H24  H23  H22
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H25
CONECT      C5     3 C6   C4   H27
CONECT      C6     3 C5   C7   H28
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H30
CONECT      C12    3 C11  C13  H31
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13  H33  H34  H32
CONECT      C15    3 C10  O16  N17
CONECT      C19    3 C18  C20  H37
CONECT      C21    4 N17  C20  H40  H39
CONECT      C4     3 C3   C5   H26
CONECT      C9     3 C8   C10  H29
CONECT      O16    1 C15
CONECT      N17    3 C15  C21  C18
CONECT      C18    4 C19  N17  H35  H36
CONECT      C20    3 C19  C21  H38
CONECT      H24    1 C1
CONECT      H23    1 C1
CONECT      H22    1 C1
CONECT      H25    1 C3
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H30    1 C11
CONECT      H31    1 C12
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H32    1 C14
CONECT      H37    1 C19
CONECT      H40    1 C21
CONECT      H39    1 C21
CONECT      H26    1 C4
CONECT      H29    1 C9
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H38    1 C20
END   
HET    6HZ             40
HETNAM     6HZ (2,5-dihydro-1H-pyrrol-1-yl)(2',6-dimethyl[1,1'-bipheny
HETNAM   2 6HZ l]-3-yl)methanone
FORMUL      6HZ    C19 H19 N1 O1

RESIDUE   6I1     70
CONECT      C13    3 C12  C14  N16
CONECT      C15    3 C21  C9   C14
CONECT      C17    3 N16  N18  O24
CONECT      C21    4 C15  H1   H2   H3
CONECT      C22    4 N16  H4   H5   H6
CONECT      C26    3 C25  O27  O28
CONECT      C1     4 C2   C6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   C5   O20
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      C8     3 C5   C9   O10
CONECT      C9     3 C15  C8   C11
CONECT      C11    3 C9   C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  C19
CONECT      C19    3 C14  N18  O23
CONECT      C25    4 C26  N18  H17  H18
CONECT      C29    3 C30  C34  O27
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C29  C33  C41
CONECT      C35    3 C32  C36  H21
CONECT      C36    3 C35  C37  H22
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C33  C37  C39
CONECT      C39    3 C38  C40  C44
CONECT      C40    3 C39  C41  H23
CONECT      C41    3 C34  C40  H24
CONECT      C42    3 C37  C43  H25
CONECT      C43    3 C42  C44  H26
CONECT      C44    3 C39  C43  H27
CONECT      N16    3 C13  C17  C22
CONECT      N18    3 C17  C19  C25
CONECT      O7     2 C6   H28
CONECT      O10    1 C8
CONECT      O20    1 C4
CONECT      O23    1 C19
CONECT      O24    1 C17
CONECT      O27    2 C26  C29
CONECT      O28    1 C26
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C40
CONECT      H24    1 C41
CONECT      H25    1 C42
CONECT      H26    1 C43
CONECT      H27    1 C44
CONECT      H28    1 O7
END   
HET    6I1             70
HETNAM     6I1 pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-
HETNAM   2 6I1 oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quina
HETNAM   3 6I1 zolin-3-yl]ethanoate
FORMUL      6I1    C35 H26 N2 O7

RESIDUE   6I2     98
CONECT      C10    3 C09  C11  C48
CONECT      C13    3 C12  C14  H1
CONECT      C15    4 C14  N16  H2   H3
CONECT      C17    4 C18  N16  H4   H5
CONECT      C20    4 C21  N19  H6   H7
CONECT      C21    4 C20  N22  H8   H9
CONECT      C24    3 C23  C25  C45
CONECT      C26    3 C25  C27  C43
CONECT      C28    2 C27  C29
CONECT      C01    4 C02  H10  H11  H12
CONECT      C02    3 C01  C03  C55
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C03  C05  H14
CONECT      C05    3 C04  C54  O06
CONECT      C07    3 C08  C49  O06
CONECT      C08    2 C07  C09
CONECT      C09    2 C10  C08
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  C48
CONECT      C18    4 C17  N19  H17  H18
CONECT      C23    4 C24  N22  H19  H20
CONECT      C25    3 C24  C26  H21
CONECT      C27    2 C26  C28
CONECT      C29    3 C28  C30  O42
CONECT      C30    3 C29  C31  C35
CONECT      C31    4 C30  C32  H22  H23
CONECT      C32    3 C31  O33  O34
CONECT      C35    3 C30  C36  C41
CONECT      C36    3 C35  C37  H24
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37  H25  H26  H27
CONECT      C39    3 C37  C40  H28
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C35  C40  O42
CONECT      C43    3 C26  C44  H30
CONECT      C44    3 C43  C45  H31
CONECT      C45    3 C24  C44  H32
CONECT      C46    4 C47  N19  H33  H34
CONECT      C47    4 C46  N16  H35  H36
CONECT      C48    3 C10  C14  H37
CONECT      C49    3 C07  C50  C54
CONECT      C50    4 C49  C51  H38  H39
CONECT      C51    3 C50  O52  O53
CONECT      C54    3 C05  C49  C55
CONECT      C55    3 C02  C54  H40
CONECT      N16    3 C15  C17  C47
CONECT      N19    3 C20  C18  C46
CONECT      N22    3 C21  C23  H43
CONECT      O06    2 C05  C07
CONECT      O33    1 C32
CONECT      O34    2 C32  H45
CONECT      O42    2 C29  C41
CONECT      O52    1 C51
CONECT      O53    2 C51  H46
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C03
CONECT      H14    1 C04
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C40
CONECT      H30    1 C43
CONECT      H31    1 C44
CONECT      H32    1 C45
CONECT      H33    1 C46
CONECT      H34    1 C46
CONECT      H35    1 C47
CONECT      H36    1 C47
CONECT      H37    1 C48
CONECT      H38    1 C50
CONECT      H39    1 C50
CONECT      H40    1 C55
CONECT      H43    1 N22
CONECT      H45    1 O34
CONECT      H46    1 O53
END   
HET    6I2             98
HETNAM     6I2 {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzo
HETNAM   2 6I2 furan-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-
HETNAM   3 6I2 1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}
HETNAM   4 6I2 acetic acid
FORMUL      6I2    C46 H43 N3 O6

RESIDUE   6I3     51
CONECT      C10    3 C12  N09  O11
CONECT      C17    3 C16  C18  N22
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C16  H2
CONECT      C24    3 C06  C27  O25
CONECT      C26    4 O25  H3   H4   H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      C03    3 C04  C27  O02
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C24  C05  C07
CONECT      C07    3 C06  N08  H11
CONECT      C12    4 C10  S13  H12  H13
CONECT      C14    3 N15  N22  S13
CONECT      C16    3 C17  C21  N15
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      C23    4 N22  H16  H17  H18
CONECT      C27    3 C24  C03  O28
CONECT      C29    4 O28  H19  H20  H21
CONECT      N08    2 C07  N09
CONECT      N09    3 C10  N08  H22
CONECT      N15    2 C14  C16
CONECT      N22    3 C17  C14  C23
CONECT      O02    2 C01  C03
CONECT      O11    1 C10
CONECT      O25    2 C24  C26
CONECT      O28    2 C27  C29
CONECT      S13    2 C12  C14
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 N09
END   
HET    6I3             51
HETNAM     6I3 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-tri
HETNAM   2 6I3 methoxyphenyl)methylideneamino]ethanamide
FORMUL      6I3    C20 H22 N4 O4 S

RESIDUE   6I4     31
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   C8
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C3   C5   C12
CONECT      C8     4 C4   C9   C10  H4
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C8   C9   H7   H8
CONECT      C11    3 C12  N16  N7
CONECT      C12    3 C6   C11  C13
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C17  N16
CONECT      C17    4 C15  H11  H12  H13
CONECT      N16    2 C11  C15
CONECT      N7     3 C5   C11  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N7
END   
HET    6I4             31
HETNAM     6I4 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole
FORMUL      6I4    C15 H14 N2

RESIDUE   6I7     59
CONECT      C10    3 C11  C18  N09
CONECT      C13    3 C12  C14  H1
CONECT      C17    3 C11  C16  H2
CONECT      C20    4 C21  C19  C29  H3
CONECT      C21    4 C20  C22  H4   H5
CONECT      C22    4 C21  C24  C23  O25
CONECT      C24    4 C22  H6   H7   H8
CONECT      C26    4 C28  C27  C29  O25
CONECT      C28    4 C26  H9   H10  H11
CONECT      C01    4 O02  H12  H13  H14
CONECT      C03    3 C04  C08  O02
CONECT      C04    3 C03  C05  H15
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  H17
CONECT      C07    3 C06  C08  H18
CONECT      C08    3 C03  C07  N09
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C13  C11  H19
CONECT      C14    3 C13  C16  CL1
CONECT      C16    3 C17  C14  H20
CONECT      C18    3 C10  C19  H21
CONECT      C19    3 C20  C18  N30
CONECT      C23    4 C22  H22  H23  H24
CONECT      C27    4 C26  H25  H26  H27
CONECT      C29    4 C20  C26  H28  H29
CONECT      N09    3 C10  C08  N30
CONECT      N30    2 C19  N09
CONECT      O02    2 C01  C03
CONECT      O25    2 C22  C26
CONECT      CL1    1 C14
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C29
END   
HET    6I7             59
HETNAM     6I7 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetra
HETNAM   2 6I7 methyloxan-4-yl)pyrazole
FORMUL      6I7    C25 H29 Cl1 N2 O2

RESIDUE   6IA     52
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C12  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    6IA             52
HETNAM     6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6IA    C15 H24 N5 O7 P1

RESIDUE   6IB     83
CONECT      C10    4 C17  C8   H1   H2
CONECT      C13    3 C7   C11  H3
CONECT      C15    4 C11  C18  H4   H5
CONECT      C17    3 C10  C20  C24
CONECT      C20    3 C17  C22  H6
CONECT      C21    3 C19  C25  C27
CONECT      C22    3 C20  C26  C28
CONECT      C24    3 C17  C30  O3
CONECT      C26    4 C22  C32  H7   H8
CONECT      C28    3 C22  C30  H9
CONECT      C7     3 C13  C9   C12
CONECT      C8     3 C10  C12  C14
CONECT      C9     4 C7   C16  H10  H11
CONECT      C11    3 C13  C15  C14
CONECT      C12    3 C7   C8   O1
CONECT      C14    3 C8   C11  H12
CONECT      C16    3 C9   C19  C23
CONECT      C18    4 C15  N4   H13  H14
CONECT      C19    3 C21  C16  H15
CONECT      C23    3 C16  C29  O2
CONECT      C25    4 C21  C31  H16  H17
CONECT      C27    3 C21  C29  H18
CONECT      C29    3 C23  C27  H19
CONECT      C30    3 C24  C28  H20
CONECT      C31    4 C25  N5   H21  H22
CONECT      C32    4 C26  N6   H23  H24
CONECT      C33    4 O1   H25  H26  H27
CONECT      C34    4 N4   H28  H29  H30
CONECT      C35    4 O2   H31  H32  H33
CONECT      C36    4 O3   H34  H35  H36
CONECT      C37    4 N5   H37  H38  H39
CONECT      C38    4 N6   H40  H41  H42
CONECT      N4     3 C18  C34  H43
CONECT      N5     3 C31  C37  H45
CONECT      N6     3 C32  C38  H47
CONECT      O1     2 C12  C33
CONECT      O2     2 C23  C35
CONECT      O3     2 C24  C36
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 N4
CONECT      H45    1 N5
CONECT      H47    1 N6
END   
HET    6IB             83
HETNAM     6IB 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylam
HETNAM   2 6IB ino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl
HETNAM   3 6IB ]methyl]phenyl]-~{N}-methyl-ethanamine
FORMUL      6IB    C32 H45 N3 O3

RESIDUE   6IC     75
CONECT      C22    3 C21  C23  H1
CONECT      C21    3 C22  C19  H2
CONECT      C23    3 C22  C24  F23
CONECT      C20    3 C24  C19  C08
CONECT      C24    3 C23  C20  C32
CONECT      C19    3 C21  C20  C18
CONECT      C17    3 C18  C16  O02
CONECT      C14    4 C12  C15  H3   H4
CONECT      C13    4 C12  N04  H5   H6
CONECT      C18    3 C19  C17  H7
CONECT      C01    3 C02  C04  C05
CONECT      C02    3 C01  C07  N01
CONECT      C03    3 N01  N02  O01
CONECT      C04    3 C01  N02  N04
CONECT      C05    3 C01  N03  H8
CONECT      C06    3 C07  C08  N03
CONECT      C07    3 C02  C06  F01
CONECT      C08    3 C20  C06  C16
CONECT      C09    4 C25  O01  H9   H10
CONECT      C10    4 C11  N04  H11  H12
CONECT      C11    4 C10  C15  N05  H13
CONECT      C12    4 C14  C13  N05  H14
CONECT      C15    4 C14  C11  H15  H16
CONECT      C16    3 C17  C08  H17
CONECT      C25    4 C09  C26  C31  N06
CONECT      C26    4 C25  C27  H18  H19
CONECT      C27    4 C26  C28  F02  H20
CONECT      C28    4 C27  N06  H21  H22
CONECT      C29    4 C30  N06  H23  H24
CONECT      C30    4 C29  C31  H25  H26
CONECT      C31    4 C25  C30  H27  H28
CONECT      C32    2 C24  C33
CONECT      C33    2 C32  H29
CONECT      F01    1 C07
CONECT      F02    1 C27
CONECT      F23    1 C23
CONECT      N01    2 C02  C03
CONECT      N02    2 C03  C04
CONECT      N03    2 C05  C06
CONECT      N04    3 C13  C04  C10
CONECT      N05    3 C11  C12  H30
CONECT      N06    3 C25  C28  C29
CONECT      O01    2 C03  C09
CONECT      O02    2 C17  H33
CONECT      H1     1 C22
CONECT      H2     1 C21
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C05
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C33
CONECT      H30    1 N05
CONECT      H33    1 O02
END   
HET    6IC             75
HETSYN     6IC MRTX-1133
HETNAM     6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluo
HETNAM   2 6IC ro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(
HETNAM   3 6IC 5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6
HETNAM   4 6IC -fluoronaphthalen-2-ol
FORMUL      6IC    C33 H31 F3 N6 O2

RESIDUE   6ID    216
CONECT      N1     3 C2   C9   C3
CONECT      C2     4 N1   C1   H1   H2
CONECT      O2     1 C30
CONECT      N3     2 C5   C8
CONECT      C4     3 C5   C3   C7
CONECT      N4     2 C3   C8
CONECT      C5     3 N3   C4   N2
CONECT      C6     3 N2   C7   H3
CONECT      O8     1 C18
CONECT      C18    3 O8   C17  N5
CONECT      C17    4 C18  C16  H4   H5
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 C13  C11  H14  H15
CONECT      C11    4 C12  C    H16  H17
CONECT      C      3 C11  N    O
CONECT      N      3 C    C10  C1
CONECT      C10    4 N    C9   H18  H19
CONECT      C9     4 N1   C10  H20  H21
CONECT      C3     3 N1   C4   N4
CONECT      C8     3 N3   N4   H22
CONECT      N2     3 C5   C6   H23
CONECT      C7     3 C4   C6   H24
CONECT      C1     4 C2   N    H25  H26
CONECT      O      1 C
CONECT      N5     3 C18  C19  H27
CONECT      C19    4 N5   C57  C20  H28
CONECT      C57    4 C19  C58  H29  H30
CONECT      C58    4 C57  C59  H31  H32
CONECT      C59    4 C58  N31  H33  H34
CONECT      N31    3 C59  C60  H35
CONECT      C60    3 N31  N33  N32
CONECT      N33    3 C60  H36  H37
CONECT      N32    2 C60  H38
CONECT      C20    3 C19  O7   N6
CONECT      O7     1 C20
CONECT      N6     3 C20  C21  H40
CONECT      C21    4 N6   C53  C22  H41
CONECT      C53    4 C21  C54  H42  H43
CONECT      C54    4 C53  C55  H44  H45
CONECT      C55    4 C54  N28  H46  H47
CONECT      N28    3 C55  C56  H48
CONECT      C56    3 N28  N30  N29
CONECT      N30    3 C56  H49  H50
CONECT      N29    2 C56  H51
CONECT      C22    3 C21  O6   N7
CONECT      O6     1 C22
CONECT      N7     3 C22  C23  H53
CONECT      C23    4 N7   C49  C24  H54
CONECT      C49    4 C23  C50  H55  H56
CONECT      C50    4 C49  C51  H57  H58
CONECT      C51    4 C50  N25  H59  H60
CONECT      N25    3 C51  C52  H61
CONECT      C52    3 N25  N27  N26
CONECT      N27    2 C52  H62
CONECT      N26    3 C52  H64  H65
CONECT      C24    3 C23  O5   N8
CONECT      O5     1 C24
CONECT      N8     3 C24  C25  H66
CONECT      C25    4 N8   C45  C26  H67
CONECT      C45    4 C25  C46  H68  H69
CONECT      C46    4 C45  C47  H70  H71
CONECT      C47    4 C46  N22  H72  H73
CONECT      N22    3 C47  C48  H74
CONECT      C48    3 N22  N24  N23
CONECT      N24    3 C48  H75  H76
CONECT      N23    2 C48  H77
CONECT      C26    3 C25  O4   N9
CONECT      O4     1 C26
CONECT      N9     3 C26  C27  H79
CONECT      C27    4 N9   C41  C28  H80
CONECT      C41    4 C27  C42  H81  H82
CONECT      C42    4 C41  C43  H83  H84
CONECT      C43    4 C42  N19  H85  H86
CONECT      N19    3 C43  C44  H87
CONECT      C44    3 N19  N21  N20
CONECT      N21    2 C44  H88
CONECT      N20    3 C44  H90  H91
CONECT      C28    3 C27  O3   N10
CONECT      O3     1 C28
CONECT      N10    3 C28  C29  H92
CONECT      C29    4 N10  C37  C30  H93
CONECT      C37    4 C29  C38  H94  H95
CONECT      C38    4 C37  C39  H96  H97
CONECT      C39    4 C38  N16  H98  H99
CONECT      N16    3 C39  C40 H100
CONECT      C40    3 N16  N18  N17
CONECT      N18    2 C40 H101
CONECT      N17    3 C40 H103 H104
CONECT      C30    3 O2   C29  N11
CONECT      N11    3 C30  C31 H105
CONECT      C31    4 N11  C32  C33 H106
CONECT      C32    3 C31  O1   N12
CONECT      O1     1 C32
CONECT      N12    3 C32 H107 H108
CONECT      C33    4 C31  C34 H109 H110
CONECT      C34    4 C33  C35 H111 H112
CONECT      C35    4 C34  N13  H52  H63
CONECT      N13    3 C35  C36  H78
CONECT      C36    3 N13  N15  N14
CONECT      N15    3 C36 H102  H89
CONECT      N14    2 C36  H39
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 N2
CONECT      H24    1 C7
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 N5
CONECT      H28    1 C19
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 C58
CONECT      H32    1 C58
CONECT      H33    1 C59
CONECT      H34    1 C59
CONECT      H35    1 N31
CONECT      H36    1 N33
CONECT      H37    1 N33
CONECT      H38    1 N32
CONECT      H40    1 N6
CONECT      H41    1 C21
CONECT      H42    1 C53
CONECT      H43    1 C53
CONECT      H44    1 C54
CONECT      H45    1 C54
CONECT      H46    1 C55
CONECT      H47    1 C55
CONECT      H48    1 N28
CONECT      H49    1 N30
CONECT      H50    1 N30
CONECT      H51    1 N29
CONECT      H53    1 N7
CONECT      H54    1 C23
CONECT      H55    1 C49
CONECT      H56    1 C49
CONECT      H57    1 C50
CONECT      H58    1 C50
CONECT      H59    1 C51
CONECT      H60    1 C51
CONECT      H61    1 N25
CONECT      H62    1 N27
CONECT      H64    1 N26
CONECT      H65    1 N26
CONECT      H66    1 N8
CONECT      H67    1 C25
CONECT      H68    1 C45
CONECT      H69    1 C45
CONECT      H70    1 C46
CONECT      H71    1 C46
CONECT      H72    1 C47
CONECT      H73    1 C47
CONECT      H74    1 N22
CONECT      H75    1 N24
CONECT      H76    1 N24
CONECT      H77    1 N23
CONECT      H79    1 N9
CONECT      H80    1 C27
CONECT      H81    1 C41
CONECT      H82    1 C41
CONECT      H83    1 C42
CONECT      H84    1 C42
CONECT      H85    1 C43
CONECT      H86    1 C43
CONECT      H87    1 N19
CONECT      H88    1 N21
CONECT      H90    1 N20
CONECT      H91    1 N20
CONECT      H92    1 N10
CONECT      H93    1 C29
CONECT      H94    1 C37
CONECT      H95    1 C37
CONECT      H96    1 C38
CONECT      H97    1 C38
CONECT      H98    1 C39
CONECT      H99    1 C39
CONECT     H100    1 N16
CONECT     H101    1 N18
CONECT     H103    1 N17
CONECT     H104    1 N17
CONECT     H105    1 N11
CONECT     H106    1 C31
CONECT     H107    1 N12
CONECT     H108    1 N12
CONECT     H109    1 C33
CONECT     H110    1 C33
CONECT     H111    1 C34
CONECT     H112    1 C34
CONECT      H39    1 N14
CONECT      H52    1 C35
CONECT      H63    1 C35
CONECT      H78    1 N13
CONECT     H102    1 N15
CONECT      H89    1 N15
END   
HET    6ID            216
HETNAM     6ID ~{N}-[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(
HETNAM   2 6ID 2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-5-[[$l^{1}-azan
HETNAM   3 6ID yl($l^{2}-azanylidene)methyl]-$l^{2}-azanyl]-1-oxidanyl
HETNAM   4 6ID idene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylid
HETNAM   5 6ID ene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanyliden
HETNAM   6 6ID e-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-
HETNAM   7 6ID pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pe
HETNAM   8 6ID ntan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pent
HETNAM   9 6ID an-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan
HETNAM  10 6ID -2-yl]-9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimi
HETNAM  11 6ID din-4-yl)piperazin-1-yl]nonanamide
FORMUL      6ID    C61 H112 N34 O9

RESIDUE   6IF     71
CONECT      N      3 CA   CD1  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAH
CONECT      O      1 C
CONECT      CB     4 CA   CG   OAV  H4
CONECT      CG     4 CB   CD1  CD2  H5
CONECT      CD1    4 N    CG   H6   H7
CONECT      CD2    4 CG   CAY  H8   H9
CONECT      CAA    4 CAB  OAF  SBE  H10
CONECT      CAB    4 CAA  CAC  OAN  H11
CONECT      CAC    4 CAB  CAD  OAM  H12
CONECT      CAD    4 CAC  CAE  OAL  H13
CONECT      CAE    4 CAD  CAG  OAF  H14
CONECT      CAG    4 CAE  CAI  NAH  H15
CONECT      CAI    4 CAG  CAK CLAJ  H16
CONECT      CAK    4 CAI  H17  H18  H19
CONECT      CAW    4 CAX  OAV  H20  H21
CONECT      CAX    4 CAW  CAY  H22  H23
CONECT      CAY    4 CD2  CAX  CBA  H24
CONECT      CBA    4 CAY  CBB  H25  H26
CONECT      CBB    4 CBA  CBC  CBD  H27
CONECT      CBC    4 CBB  H28  H29  H30
CONECT      CBD    4 CBB  H31  H32  H33
CONECT      CBF    4 SBE  H34  H35  H36
CONECT      NAH    3 C    CAG  H37
CONECT      OAF    2 CAA  CAE
CONECT      OAL    2 CAD  H38
CONECT      OAM    2 CAC  H39
CONECT      OAN    2 CAB  H40
CONECT      OAV    2 CB   CAW
CONECT      SBE    2 CAA  CBF
CONECT     CLAJ    1 CAI
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CD1
CONECT      H7     1 CD1
CONECT      H8     1 CD2
CONECT      H9     1 CD2
CONECT      H10    1 CAA
CONECT      H11    1 CAB
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAE
CONECT      H15    1 CAG
CONECT      H16    1 CAI
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAW
CONECT      H21    1 CAW
CONECT      H22    1 CAX
CONECT      H23    1 CAX
CONECT      H24    1 CAY
CONECT      H25    1 CBA
CONECT      H26    1 CBA
CONECT      H27    1 CBB
CONECT      H28    1 CBC
CONECT      H29    1 CBC
CONECT      H30    1 CBC
CONECT      H31    1 CBD
CONECT      H32    1 CBD
CONECT      H33    1 CBD
CONECT      H34    1 CBF
CONECT      H35    1 CBF
CONECT      H36    1 CBF
CONECT      H37    1 NAH
CONECT      H38    1 OAL
CONECT      H39    1 OAM
CONECT      H40    1 OAN
END   
HET    6IF             71
HETNAM     6IF methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2
HETNAM   2 6IF -methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carb
HETNAM   3 6IF onyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranosi
HETNAM   4 6IF de
FORMUL      6IF    C22 H39 Cl1 N2 O6 S1

RESIDUE   6IG     68
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1   C20  HN3
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N5  H151 H152
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  C25 H211 H212
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    6IG             68
HETNAM     6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOL
HETNAM   2 6IG IN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      6IG    C27 H35 N5 O1

RESIDUE   6IH     70
CONECT      O17    1 C15
CONECT      C15    3 O17  O16  C14
CONECT      O16    2 C15  H1
CONECT      C14    4 C15  N18  C13  H2
CONECT      N18    3 C14  H3   H4
CONECT      C13    4 C14  C12  H6   H7
CONECT      C12    4 C13  S11  H8   H9
CONECT      S11    3 C12  C7   C19
CONECT      C7     4 S11  C3   H10  H11
CONECT      C3     3 C7   C21  C61
CONECT      C21    3 C3   N8   C31
CONECT      C61    3 C3   C51  H12
CONECT      C51    3 C61  C41  O51
CONECT      C41    3 C51  C31  O41
CONECT      N8     3 C21  O10  O9
CONECT      O10    1 N8
CONECT      O9     1 N8
CONECT      C19    4 S11  C20  H13  H14
CONECT      C20    4 C19  O24  C27  H15
CONECT      O24    2 C20  C23
CONECT      C23    4 O24  C22  N9   H16
CONECT      C22    4 C23  O26  C27  H17
CONECT      O26    2 C22  H18
CONECT      C27    4 C20  C22  O25  H19
CONECT      O25    2 C27  H20
CONECT      N9     3 C23  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H22  H23
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H24
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C42    4 O41  H25  H26  H27
CONECT      C31    3 C21  C41  H28
CONECT      O41    2 C41  C42
CONECT      O51    2 C51  C52
CONECT      C52    4 O51  H29  H30  H31
CONECT      H1     1 O16
CONECT      H2     1 C14
CONECT      H3     1 N18
CONECT      H4     1 N18
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C61
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C22
CONECT      H18    1 O26
CONECT      H19    1 C27
CONECT      H20    1 O25
CONECT      H21    1 C8
CONECT      H22    1 N6
CONECT      H23    1 N6
CONECT      H24    1 C2
CONECT      H25    1 C42
CONECT      H26    1 C42
CONECT      H27    1 C42
CONECT      H28    1 C31
CONECT      H29    1 C52
CONECT      H30    1 C52
CONECT      H31    1 C52
END   
HET    6IH             70
HETNAM     6IH 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine
FORMUL      6IH    C23 H30 N7 O9 S1 1+

RESIDUE   6IK     84
CONECT      C10    4 C09  N11  H1   H2
CONECT      C13    4 C15  C12  C14  H3
CONECT      C15    4 C13  C14  H4   H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C20    4 C16  N11  H8   H9
CONECT      C21    3 C22  C09  H10
CONECT      C22    3 C21  C06  H11
CONECT      C24    4 C02  C25  H12  H13
CONECT      C26    4 C25  N28  H14  H15
CONECT      C02    4 C24  C03  C27  O01
CONECT      C03    4 C02  N04  H16  H17
CONECT      C05    3 C06  N04  O23
CONECT      C06    3 C22  C05  C07
CONECT      C07    3 C06  C08  H18
CONECT      C08    3 C07  C09  H19
CONECT      C09    3 C10  C21  C08
CONECT      C12    4 C13  C16  N11  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C16    4 C17  C20  C12  C19
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C16  C18  H25  H26
CONECT      C25    4 C24  C26  H27  H28
CONECT      C27    4 C02  N28  H29  H30
CONECT      C29    3 C42  N28  N30
CONECT      C31    3 N30  N32  H31
CONECT      C33    3 C42  N32  N34
CONECT      C35    4 C36  N34  H32  H33
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H34
CONECT      C38    3 C37  C39  H35
CONECT      C39    3 C38  C40  H36
CONECT      C40    3 C39  C41  H37
CONECT      C41    3 C36  C40  H38
CONECT      C42    3 C29  C33  H39
CONECT      N04    3 C03  C05  H40
CONECT      N11    3 C10  C20  C12
CONECT      N28    3 C26  C27  C29
CONECT      N30    2 C29  C31
CONECT      N32    2 C31  C33
CONECT      N34    3 C33  C35  H42
CONECT      O01    2 C02  H43
CONECT      O23    1 C05
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C37
CONECT      H35    1 C38
CONECT      H36    1 C39
CONECT      H37    1 C40
CONECT      H38    1 C41
CONECT      H39    1 C42
CONECT      H40    1 N04
CONECT      H42    1 N34
CONECT      H43    1 O01
END   
HET    6IK             84
HETNAM     6IK 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methy
HETNAM   2 6IK l]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimi
HETNAM   3 6IK din-4-yl]piperidin-3-yl]methyl]benzamide
FORMUL      6IK    C34 H42 N6 O2

RESIDUE   6IN     52
CONECT      C1     3 C2   C6   O41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C4   C7   C13
CONECT      C7     3 N10  C12  C27
CONECT      C12    3 C5   C7   C32
CONECT      C13    4 N10  C14 H131 H132
CONECT      C14    3 C13  C17  C21
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C27    4 C7  H271 H272 H273
CONECT      C32    4 C12  C34 H321 H322
CONECT      C34    3 C32  N37  O40
CONECT      N37    3 C34 H371 H372
CONECT      O40    1 C34
CONECT      O41    2 C1   C42
CONECT      C42    4 O41  C43 H421 H422
CONECT      C43    4 C42  C46 H431 H432
CONECT      C46    4 C43  C49 H461 H462
CONECT      C49    3 C46  O52  O54
CONECT      O52    2 C49  HXT
CONECT      O54    1 C49
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      HXT    1 O52
END   
HET    6IN             52
HETNAM     6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY
HETNAM   2 6IN )-BUTYRIC ACID
FORMUL      6IN    C22 H24 N2 O4

RESIDUE   6IO     44
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C6   H2
CONECT      C3     3 C1   N17  H3
CONECT      C7     3 C15  N17  N19
CONECT      C8     3 C16  N18  N20
CONECT      C9     4 C11  C13  H4   H5
CONECT      C10    4 C12  C13  H6   H7
CONECT      C11    4 C9   C14  H8   H9
CONECT      C12    4 C10  C14  H10  H11
CONECT      C13    4 C9   C10  N21  H12
CONECT      C14    4 C11  C12  N22  H13
CONECT      C15    4 C7   F23  F24  F25
CONECT      C16    4 C8   F26  F27  F28
CONECT      N18    2 C8   C4
CONECT      C4     3 C2   N18  H14
CONECT      C5     3 C1   N19  N21
CONECT      C6     3 C2   N20  N22
CONECT      N17    2 C3   C7
CONECT      N19    2 C7   C5
CONECT      N20    2 C8   C6
CONECT      N21    3 C13  C5   H15
CONECT      N22    3 C14  C6   H16
CONECT      F23    1 C15
CONECT      F24    1 C15
CONECT      F25    1 C15
CONECT      F26    1 C16
CONECT      F27    1 C16
CONECT      F28    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C4
CONECT      H15    1 N21
CONECT      H16    1 N22
END   
HET    6IO             44
HETNAM     6IO ~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclo
HETNAM   2 6IO hexane-1,4-diamine
FORMUL      6IO    C16 H16 F6 N6

RESIDUE   6IP     33
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N18
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 C12  N15  C17
CONECT      C17    3 C9   C16  H17
CONECT      N18    2 C2   C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
END   
HET    6IP             33
HETNAM     6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
FORMUL      6IP    C15 H15 N3

RESIDUE   6IQ     28
CONECT      N1     3 C6   C7   S1
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   N2   H3
CONECT      C8     3 C13  C9   S1
CONECT      C10    3 C11  C9   CL2
CONECT      C13    3 C8   C12  CL1
CONECT      C1     3 C6   C2   N2
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C13  C11  H5
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C2   H7
CONECT      C9     3 C8   C10  H8
CONECT      N2     2 C7   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S1     4 N1   C8   O1   O2
CONECT      CL1    1 C13
CONECT      CL2    1 C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C9
END   
HET    6IQ             28
HETNAM     6IQ 1-[2,5-bis(chloranyl)phenyl]sulfonylbenzimidazole
FORMUL      6IQ    C13 H8 Cl2 N2 O2 S

RESIDUE   6IR     56
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      S1     2 C3   C5
CONECT      C2     4 N1   C3   C4   H2
CONECT      N2     3 C1   C4   H3
CONECT      O2     1 C10
CONECT      S2     4 O3   N4   O4   C16
CONECT      C3     4 S1   C2   H4   H5
CONECT      N3     3 C10  C11  H6
CONECT      O3     1 S2
CONECT      C4     4 C2   N2   C5   H7
CONECT      N4     3 S2   C27  H8
CONECT      O4     1 S2
CONECT      C5     4 S1   C4   C6   H9
CONECT      N5     3 C28  H10  H11
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      C9     4 C8   C10  H19  H20
CONECT      C10    3 O2   N3   C9
CONECT      C11    3 N3   C12  C14
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C16  H22
CONECT      C14    3 C11  C15  H23
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 S2   C13  C15
CONECT      C27    4 N4   C28  H25  H26
CONECT      C28    4 N5   C27  H27  H28
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 N4
CONECT      H9     1 C5
CONECT      H10    1 N5
CONECT      H11    1 N5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
END   
HET    6IR             56
HETNAM     6IR 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a
HETNAM   2 6IR },4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[
HETNAM   3 6IR 4-(2-azanylethylsulfamoyl)phenyl]pentanamide
FORMUL      6IR    C18 H27 N5 O4 S2

RESIDUE   6IT     44
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   N17  H2
CONECT      C3     3 C1   N18  N23
CONECT      C7     3 C8   C4   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   N21  N24
CONECT      C10    4 C12  C14  H5   H6
CONECT      C11    4 C13  C14  H7   H8
CONECT      C12    4 C10  C15  H9   H10
CONECT      C13    4 C11  C15  H11  H12
CONECT      C14    4 C10  C11  N23  H13
CONECT      C15    4 C12  C13  N24  H14
CONECT      C16    4 C5   F25  F26  F27
CONECT      N18    2 C3   C5
CONECT      N23    3 C3   C14  H15
CONECT      C4     3 C7   N19  N22
CONECT      C5     3 C16  N18  N17
CONECT      C6     3 N20  N22 CL28
CONECT      N17    2 C2   C5
CONECT      N19    2 C4   N20
CONECT      N20    2 C6   N19
CONECT      N21    2 C9   N22
CONECT      N22    3 C4   C6   N21
CONECT      N24    3 C9   C15  H16
CONECT      F25    1 C16
CONECT      F26    1 C16
CONECT      F27    1 C16
CONECT     CL28    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 N23
CONECT      H16    1 N24
END   
HET    6IT             44
HETNAM     6IT ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl
HETNAM   2 6IT )-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-
HETNAM   3 6IT 1,4-diamine
FORMUL      6IT    C16 H16 Cl1 F3 N8

RESIDUE   6IU     24
CONECT      OAL    1 N
CONECT      N      3 OAL  OAM  CA
CONECT      OAM    1 N
CONECT      CA     4 N    C    H1   H2
CONECT      C      3 CA   O    NAG
CONECT      O      1 C
CONECT      NAG    3 C    CAF  H3
CONECT      CAF    4 NAG  CAE  H4   H5
CONECT      CAE    4 CAF  NAD  H6   H7
CONECT      NAD    3 CAE  CAB  H8
CONECT      CAB    3 NAD  OAC  CAA
CONECT      OAC    1 CAB
CONECT      CAA    4 CAB  H9   H10  H11
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 NAG
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 NAD
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
END   
HET    6IU             24
HETNAM     6IU N-(2-acetamidoethyl)-2-nitro-ethanamide
FORMUL      6IU    C6 H11 N3 O4

RESIDUE   6IV     51
CONECT      C13    4 C14  O12 H131 H132
CONECT      C15    3 C14  C16  N17
CONECT      C20    3 C22  C23  N19
CONECT      C21    3 C22  C25  S26
CONECT      C22    3 C20  C21 H221
CONECT      C24    3 C23  C25 H241
CONECT      C01    4 C02  C06  O08 H011
CONECT      C02    4 C01  C09  O03 H021
CONECT      C04    4 C05  O03  O12 H041
CONECT      C05    4 C04  C06  O11 H051
CONECT      C06    4 C01  C05  O07 H061
CONECT      C09    4 C02  O10 H091 H092
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    3 C15  N19 H161
CONECT      C23    3 C20  C24 H231
CONECT      C25    3 C21  C24  C27
CONECT      C27    3 C25  N28  O29
CONECT      N17    2 C15  N18
CONECT      N18    2 N17  N19
CONECT      N19    3 C20  C16  N18
CONECT      N28    3 C27  S26  H1
CONECT      O03    2 C02  C04
CONECT      O07    2 C06 H071
CONECT      O08    2 C01 H081
CONECT      O10    2 C09 H101
CONECT      O11    2 C05 H111
CONECT      O12    2 C13  C04
CONECT      O29    1 C27
CONECT      O30    1 S26
CONECT      O31    1 S26
CONECT      S26    4 C21  N28  O30  O31
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT      H1     1 N28
CONECT     H071    1 O07
CONECT     H081    1 O08
CONECT     H101    1 O10
CONECT     H111    1 O11
END   
HET    6IV             51
HETNAM     6IV 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothi
HETNAM   2 6IV azol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyran
HETNAM   3 6IV oside
FORMUL      6IV    C17 H20 N4 O9 S

RESIDUE   6IX     97
CONECT      C13    3 C12  N14  O38
CONECT      C15    4 C16  C23  N14  H1
CONECT      C20    4 C18  H2   H3   H4
CONECT      C21    4 C18  H5   H6   H7
CONECT      C24    3 C23  C25  C37
CONECT      C26    3 C25  C27  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    4 C02  H15  H16  H17
CONECT      C05    3 C02  C06  C44
CONECT      C06    3 C05  C07  H18
CONECT      C07    3 C06  C08  H19
CONECT      C08    3 C07  C09  C43
CONECT      C09    4 C08  N10  H20  H21
CONECT      C11    4 N10  H22  H23  H24
CONECT      C12    4 C13  C39  N10  H25
CONECT      C16    3 C15  N17  O22
CONECT      C18    4 C20  C21  C19  N17
CONECT      C19    4 C18  H26  H27  H28
CONECT      C23    4 C15  C24  H29  H30
CONECT      C25    3 C24  C26  H31
CONECT      C27    3 C26  C36  O28
CONECT      C29    4 C30  O28  H32  H33
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H34
CONECT      C32    3 C31  C33  H35
CONECT      C33    3 C32  C34  H36
CONECT      C34    3 C33  C35  H37
CONECT      C35    3 C30  C34  H38
CONECT      C36    3 C27  C37  H39
CONECT      C37    3 C24  C36  H40
CONECT      C39    4 C12  C40  H41  H42
CONECT      C40    4 C39  C41  C42  H43
CONECT      C41    4 C40  H44  H45  H46
CONECT      C42    4 C40  H47  H48  H49
CONECT      C43    3 C08  C44  H50
CONECT      C44    3 C05  C43  H51
CONECT      N10    3 C09  C11  C12
CONECT      N14    3 C13  C15  H53
CONECT      N17    3 C16  C18  H54
CONECT      O22    1 C16
CONECT      O28    2 C27  C29
CONECT      O38    1 C13
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C06
CONECT      H19    1 C07
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H47    1 C42
CONECT      H48    1 C42
CONECT      H49    1 C42
CONECT      H50    1 C43
CONECT      H51    1 C44
CONECT      H53    1 N14
CONECT      H54    1 N17
END   
HET    6IX             97
HETNAM     6IX (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanyl
HETNAM   2 6IX idene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{ter
HETNAM   3 6IX t}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamid
HETNAM   4 6IX e
FORMUL      6IX    C38 H53 N3 O3

RESIDUE   6IY     94
CONECT      N      3 C12  H1   H2
CONECT      O      1 C7
CONECT      C1     4 C2   H4   H5   H6
CONECT      C10    4 C9   O2   H7   H8
CONECT      C11    4 C12  O5   H9   H10
CONECT      C12    4 N    C11  H11  H12
CONECT      C13    3 C14  O6   O7
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C2     4 C1   C3   H25  H26
CONECT      C20    4 C19  C21  H27  H28
CONECT      C21    4 C20  C22  H29  H30
CONECT      C22    4 C21  C23  H31  H32
CONECT      C23    4 C22  C24  H33  H34
CONECT      C24    4 C23  C25  H35  H36
CONECT      C25    4 C24  C26  H37  H38
CONECT      C26    4 C25  C27  H39  H40
CONECT      C27    4 C26  C28  H41  H42
CONECT      C28    4 C27  H43  H44  H45
CONECT      C3     4 C2   C4   H46  H47
CONECT      C4     4 C3   C5   H48  H49
CONECT      C5     4 C4   C6   H50  H51
CONECT      C6     4 C5   C7   H52  H53
CONECT      C7     3 O    C6   O1
CONECT      C8     4 C9   O1   H54  H55
CONECT      C9     4 C10  C8   O6   H56
CONECT      O1     2 C7   C8
CONECT      O2     2 C10  P
CONECT      O3     1 P
CONECT      O4     2 P    H57
CONECT      O5     2 C11  P
CONECT      O6     2 C13  C9
CONECT      O7     1 C13
CONECT      P      4 O2   O3   O4   O5
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C24
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 C28
CONECT      H44    1 C28
CONECT      H45    1 C28
CONECT      H46    1 C3
CONECT      H47    1 C3
CONECT      H48    1 C4
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C5
CONECT      H52    1 C6
CONECT      H53    1 C6
CONECT      H54    1 C8
CONECT      H55    1 C8
CONECT      H56    1 C9
xxCONECT      H57    1 O4
END   
HET    6IY             94
HETNAM     6IY (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa
HETNAM   2 6IY -13lambda~5~-phosphahexadecan-10-yl hexadecanoate
FORMUL      6IY    C28 H56 N1 O8 P1

RESIDUE   6IZ     47
CONECT      C2     3 C11  O1   N3
CONECT      C4     3 C5   N3   C10
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   F8   C9
CONECT      C11    4 C2   C12  C15  C14
CONECT      C12    4 C11  O13  H3   H4
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H7
CONECT      C21    3 C18  N22  N29
CONECT      N22    3 C21  C23  H8
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H9
CONECT      C27    3 C26  C28  H10
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      F8     1 C7
CONECT      C9     3 C7   C10  H12
CONECT      C10    3 C4   C9   H13
CONECT      O13    2 C12  C14
CONECT      C14    4 C11  O13  H14  H15
CONECT      C20    3 C15  C19  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C27  C25  H18
CONECT      C28    3 C23  C27  N29
CONECT      N29    2 C21  C28
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 N22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 N3
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C20
CONECT      H17    1 C25
CONECT      H18    1 C26
END   
HET    6IZ             47
HETNAM     6IZ 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)ox
HETNAM   2 6IZ etane-3-carboxamide
FORMUL      6IZ    C23 H18 F N3 O2

RESIDUE   6J0     43
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  N03  H02
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 N01  C04  H05
CONECT      C1'    3 C2'  C22  C6'
CONECT      N11    2 C12  C16
CONECT      C12    3 N03  N11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  N17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  H16
CONECT      N17    3 C14  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      C2'    3 C1'  C3'  H2'
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C1'  C21  H22 H22A
CONECT      C3'    3 C2'  C4'  F7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      F7'    1 C3'
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H2'    1 C2'
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    6J0             43
HETSYN     6J0 (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluoroph
HETSYN   2 6J0 enethyl)ethane-1,2-diamine
HETNAM     6J0 N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyr
HETNAM   2 6J0 imidin-4-yl]ethane-1,2-diamine
FORMUL      6J0    C17 H19 F1 N6

RESIDUE   6J1     20
CONECT      O10    1 N08
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N12
CONECT      C05    3 C04  C06  O11
CONECT      C06    3 C05  C07  N08
CONECT      C07    3 C02  C06 H071
CONECT      N08    3 O10  C06  O09
CONECT      O09    1 N08
CONECT      O11    2 C05 H111
CONECT      N12    3 C04  O13  O14
CONECT      O13    1 N12
CONECT      O14    1 N12
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H071    1 C07
CONECT     H111    1 O11
END   
HET    6J1             20
HETNAM     6J1 2,6-Dinitro-p-cresol
FORMUL      6J1    C7 H6 N2 O5

RESIDUE   6J2     57
CONECT      C3I    3 O3I  C1I  OXT
CONECT      O3I    1 C3I
CONECT      C1I    4 C3I  C2I  O3P  H16
CONECT      C2I    4 C1I  H17  H18  H19
CONECT      O3P    2 C1I  P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H20
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H21  H22
CONECT      C4'    4 C5'  O4'  C3'  H23
CONECT      O4'    2 C4'  H24
CONECT      C3'    4 C4'  O3'  C2'  H25
CONECT      O3'    2 C3'  H26
CONECT      C2'    4 C3'  O2'  C1'  H27
CONECT      O2'    2 C2'  H28
CONECT      C1'    4 C2'  N10  H29  H30
CONECT      N10    3 C1'  C9A  C10
CONECT      C9A    3 N10  C9   C5A
CONECT      C9     3 C9A  C8   H31
CONECT      C8     3 C9   O8M  C7
CONECT      O8M    2 C8   H32
CONECT      C7     3 C8   C6   H33
CONECT      C6     3 C7   C5A  H34
CONECT      C5A    3 C9A  C6   C5
CONECT      C5     3 C5A  C4A  H35
CONECT      C10    3 N10  N1   C4A
CONECT      N1     2 C10  C2
CONECT      C4A    3 C5   C10  C4
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H37
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H16    1 C1I
CONECT      H17    1 C2I
CONECT      H18    1 C2I
CONECT      H19    1 C2I
xxCONECT      H20    1 O2P
CONECT      H21    1 C5'
CONECT      H22    1 C5'
CONECT      H23    1 C4'
CONECT      H24    1 O4'
CONECT      H25    1 C3'
CONECT      H26    1 O3'
CONECT      H27    1 C2'
CONECT      H28    1 O2'
CONECT      H29    1 C1'
CONECT      H30    1 C1'
CONECT      H31    1 C9
CONECT      H32    1 O8M
CONECT      H33    1 C7
CONECT      H34    1 C6
CONECT      H35    1 C5
CONECT      H37    1 N3
CONECT      OXT    2 C3I  HXT
CONECT      HXT    1 OXT
END   
HET    6J2             57
HETNAM     6J2 COENZYME F420-0
FORMUL      6J2    C19 H22 N3 O12 P1

RESIDUE   6J3     29
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  N08 H071
CONECT      N08    2 C07  C09
CONECT      C09    3 C04  N08  N10
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N10  C12  C18
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H133 H131 H132
CONECT      C14    3 C12  CL   C16
CONECT      CL     1 C14
CONECT      C16    3 C14  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C11  C17 H181
CONECT      H1     1 O03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H101    1 N10
CONECT     H133    1 C13
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    6J3             29
HETNAM     6J3 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
FORMUL      6J3    C13 H11 Cl1 N2 O2

RESIDUE   6J4    105
CONECT      C3I    3 O3I  C1I  N1H
CONECT      O3I    1 C3I
CONECT      C1I    4 C3I  C2I  O3P  H16
CONECT      C2I    4 C1I  H17  H18  H19
CONECT      O3P    2 C1I  P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H20
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H21  H22
CONECT      C4'    4 C5'  O4'  C3'  H23
CONECT      O4'    2 C4'  H24
CONECT      C3'    4 C4'  O3'  C2'  H25
CONECT      O3'    2 C3'  H26
CONECT      C2'    4 C3'  O2'  C1'  H27
CONECT      O2'    2 C2'  H28
CONECT      C1'    4 C2'  N10  H29  H30
CONECT      N10    3 C1'  C9A  C10
CONECT      C9A    3 N10  C9   C5A
CONECT      C9     3 C9A  C8   H31
CONECT      C8     3 C9   O8M  C7
CONECT      O8M    2 C8   H32
CONECT      C7     3 C8   C6   H33
CONECT      C6     3 C7   C5A  H34
CONECT      C5A    3 C9A  C6   C5
CONECT      C5     3 C5A  C4A  H35
CONECT      C10    3 N10  N1   C4A
CONECT      N1     2 C10  C2
CONECT      C4A    3 C5   C10  C4
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H37
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N1H    3 C3I  C1H  H15
CONECT      C1H    4 N1H  C2H  C3H  H13
CONECT      C2H    3 C1H  O2T  O2U
CONECT      O2T    1 C2H
CONECT      C3H    4 C1H  C4H  H11  H12
CONECT      C4H    4 C3H  C5H  H10  H9
CONECT      C5H    3 C4H  O5H  N1G
CONECT      O5H    1 C5H
CONECT      O2U    2 C2H  H14
CONECT      N1G    3 C5H  C1G  H8
CONECT      C1G    4 N1G  C2G  C3G  H6
CONECT      C2G    3 C1G  O2W  O2V
CONECT      O2W    1 C2G
CONECT      C3G    4 C1G  C4G  H4   H5
CONECT      C4G    4 C3G  C5G  H2   H3
CONECT      C5G    3 C4G  O6G  N7G
CONECT      O6G    1 C5G
CONECT      O2V    2 C2G  H7
CONECT      N7G    3 C5G  C1   H1
CONECT      C1     4 N7G  C3   C11  H38
CONECT      C3     3 C1   O3   O1
CONECT      O3     1 C3
CONECT      C11    4 C1   C12  H39  H40
CONECT      C12    4 C11  C13  H42  H43
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H44
CONECT      O1     2 C3   H41
CONECT      H16    1 C1I
CONECT      H17    1 C2I
CONECT      H18    1 C2I
CONECT      H19    1 C2I
xxCONECT      H20    1 O2P
CONECT      H21    1 C5'
CONECT      H22    1 C5'
CONECT      H23    1 C4'
CONECT      H24    1 O4'
CONECT      H25    1 C3'
CONECT      H26    1 O3'
CONECT      H27    1 C2'
CONECT      H28    1 O2'
CONECT      H29    1 C1'
CONECT      H30    1 C1'
CONECT      H31    1 C9
CONECT      H32    1 O8M
CONECT      H33    1 C7
CONECT      H34    1 C6
CONECT      H35    1 C5
CONECT      H37    1 N3
CONECT      H15    1 N1H
CONECT      H13    1 C1H
CONECT      H11    1 C3H
CONECT      H12    1 C3H
CONECT      H10    1 C4H
CONECT      H9     1 C4H
CONECT      H14    1 O2U
CONECT      H8     1 N1G
CONECT      H6     1 C1G
CONECT      H4     1 C3G
CONECT      H5     1 C3G
CONECT      H2     1 C4G
CONECT      H3     1 C4G
CONECT      H7     1 O2V
CONECT      H1     1 N7G
CONECT      H38    1 C1
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H42    1 C12
CONECT      H43    1 C12
CONECT      H44    1 O15
CONECT      H41    1 O1
END   
HET    6J4            105
HETNAM     6J4 COENZYME F420-3
FORMUL      6J4    C34 H43 N6 O21 P1

RESIDUE   6J5     21
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H9   H9A
CONECT      C10    3 C9   N11  N14
CONECT      N11    3 C10  N12 HN11
CONECT      N12    2 N11  N13
CONECT      N13    2 N12  N14
CONECT      N14    2 C10  N13
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN11    1 N11
END   
HET    6J5             21
HETNAM     6J5 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
FORMUL      6J5    C8 H7 Cl1 N4 O1

RESIDUE   6J6     32
CONECT      CAN    4 CAM  CAI  H1   H2
CONECT      CAM    3 CAN  OAO  CAL
CONECT      OAO    1 CAM
CONECT      CAL    3 CAM  CAS  CAK
CONECT      CAS    3 CAL  CAR  H3
CONECT      CAR    3 CAS  OAT  CAQ
CONECT      OAT    2 CAR  H4
CONECT      CAQ    3 CAR  CAP  H5
CONECT      CAP    3 CAQ  CAK  H6
CONECT      CAK    3 CAL  CAP  OAJ
CONECT      OAJ    2 CAK  CAI
CONECT      CAI    4 CAN  OAJ  CAC  H7
CONECT      CAC    3 CAI  CAD  CAB
CONECT      CAD    3 CAC  CAE  H8
CONECT      CAE    3 CAD  OAH  CAF
CONECT      OAH    2 CAE  H9
CONECT      CAF    3 CAE  OAG  CAA
CONECT      OAG    2 CAF  H10
CONECT      CAA    3 CAF  CAB  H11
CONECT      CAB    3 CAC  CAA  H12
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAS
CONECT      H4     1 OAT
CONECT      H5     1 CAQ
CONECT      H6     1 CAP
CONECT      H7     1 CAI
CONECT      H8     1 CAD
CONECT      H9     1 OAH
CONECT      H10    1 OAG
CONECT      H11    1 CAA
CONECT      H12    1 CAB
END   
HET    6J6             32
HETNAM     6J6 (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihy
HETNAM   2 6J6 drochromen-4-one
FORMUL      6J6    C15 H12 O5

RESIDUE   6J7     35
CONECT      BR     1 C9
CONECT      C9     3 BR   N4   N
CONECT      N4     2 C9   C8
CONECT      C8     3 N4   C7   C5
CONECT      C7     3 C8   O6   N3
CONECT      O6     1 C7
CONECT      N3     3 C7   C6   H10
CONECT      C6     3 N3   N2   N1
CONECT      N2     3 C6   H8   H9
CONECT      N1     2 C6   C5
CONECT      C5     3 C8   N1   N
CONECT      N      3 C9   C5   C4
CONECT      C4     4 N    C2   O5   H7
CONECT      C2     4 C4   O4   C1   H3
CONECT      O4     2 C2   HO4
CONECT      O5     2 C4   C3
CONECT      C3     4 O5   C    C1   H6
CONECT      C      4 C3   O1   H1   H
CONECT      O1     2 C    P
CONECT      C1     4 C2   C3   O3   H5
CONECT      O3     2 C1   P
CONECT      P      4 O1   O3   O    O2
CONECT      O      1 P
CONECT      O2     2 P    H2
CONECT      H10    1 N3
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H7     1 C4
CONECT      H3     1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C3
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H5     1 C1
xxCONECT      H2     1 O2
END   
HET    6J7             35
HETNAM     6J7 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-o
HETNAM   2 6J7 xotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaph
HETNAM   3 6J7 osphinin-6-yl]-1,9-dihydro-6H-purin-6-one
FORMUL      6J7    C10 H11 Br1 N5 O7 P1

RESIDUE   6J8     47
CONECT      C1     4 C2   P5   H1   H2
CONECT      C2     4 C1   C3   C13  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   O12  N9
CONECT      O6     2 P5   H6
CONECT      O7     2 P5   H7
CONECT      C11    4 N9   H8   H9   H10
CONECT      C13    4 C2   C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C23    4 O22  H19  H20  H21
CONECT      O12    1 C4
CONECT      N9     3 C4   C11  O10
CONECT      O10    2 N9   H22
CONECT      P5     4 C1   O6   O7   O8
CONECT      O8     1 P5
CONECT      C19    3 C17  C21  H23
CONECT      C21    3 C19  O22  C20
CONECT      O22    2 C23  C21
CONECT      C20    3 C18  C21  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
xxCONECT      H6     1 O6
xxCONECT      H7     1 O7
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 O10
CONECT      H23    1 C19
CONECT      H24    1 C20
END   
HET    6J8             47
HETNAM     6J8 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-meth
HETNAM   2 6J8 oxyphenyl)pentyl]phosphonic acid
FORMUL      6J8    C15 H24 N1 O6 P1

RESIDUE   6J9     28
CONECT      C4     3 C5   N2   N
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N4   N3
CONECT      N1     3 C2   C3   H1
CONECT      C7     3 C5   C8   H3
CONECT      C8     3 C7   N3   H4
CONECT      N2     2 C4   C9
CONECT      C9     3 N2   N4   H5
CONECT      N      3 C4   C1   C
CONECT      C1     4 N    C3   H6   H7
CONECT      C      4 N    C2   H8   H9
CONECT      C2     4 N1   C    H10  H11
CONECT      C3     4 N1   C1   H12  H13
CONECT      N4     2 C6   C9
CONECT      N3     3 C6   C8   H14
CONECT      H1     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N3
END   
HET    6J9             28
HETNAM     6J9 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
FORMUL      6J9    C10 H13 N5

RESIDUE   6JA     27
CONECT      C      4 C1   H1   H2   H3
CONECT      N      1 C5
CONECT      O2     1 C8
CONECT      C8     3 O2   N2   C2
CONECT      N2     3 C8   C7   H4
CONECT      C7     3 N2   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   C6   H5
CONECT      C6     3 N1   O    C2
CONECT      O      1 C6
CONECT      C2     4 C8   C6   C1   C3
CONECT      C1     4 C    C2   H6   H7
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     4 C3   SE   H10  H11
CONECT      SE     2 C4   C5
CONECT      C5     2 N    SE
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N2
CONECT      H5     1 N1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
END   
HET    6JA             27
HETNAM     6JA 2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]
HETNAM   2 6JA ethyl selenocyanate
FORMUL      6JA    C9 H11 N3 O3 Se1

RESIDUE   6JB     47
CONECT      C1     4 C2   P5   H1   H2
CONECT      C2     4 C1   C3   C13  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   N9   O12
CONECT      O7     2 P5   H6
CONECT      O8     1 P5
CONECT      C11    4 N9   H7   H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C17    3 C19  C16  H14
CONECT      C18    3 C20  C16  H15
CONECT      C19    3 C17  C21  O22
CONECT      C20    3 C18  C21  H16
CONECT      C21    3 C19  C20  H17
CONECT      P5     4 C1   O7   O8   O6
CONECT      O6     2 P5   H18
CONECT      N9     3 C4   C11  O10
CONECT      O10    2 N9   H19
CONECT      O12    1 C4
CONECT      C13    4 C2   C14  H20  H21
CONECT      C16    3 C15  C17  C18
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
xxCONECT      H6     1 O7
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C21
xxCONECT      H18    1 O6
CONECT      H19    1 O10
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    6JB             47
HETNAM     6JB [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-meth
HETNAM   2 6JB oxyphenyl)pentyl]phosphonic acid
FORMUL      6JB    C15 H24 N1 O6 P1

RESIDUE   6JC     27
CONECT      C1     3 C2   C5   C15
CONECT      C2     3 C1   N4   H2
CONECT      N4     2 C2   C14
CONECT      C5     3 C1   C13  H5
CONECT      N7     3 C9   C14  H7
CONECT      C9     3 N7   C11  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C5   C11  C14
CONECT      C14    3 N4   N7   C13
CONECT      C15    3 C1   C16  C19
CONECT      C16    3 C15  O17  C24
CONECT      O17    2 C16  N18
CONECT      N18    2 O17  C19
CONECT      C19    3 C15  N18  C20
CONECT      C20    4 C19 H202 H203 H201
CONECT      C24    4 C16 H241 H243 H242
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H243    1 C24
CONECT     H242    1 C24
END   
HET    6JC             27
HETNAM     6JC 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyrid
HETNAM   2 6JC ine
FORMUL      6JC    C12 H11 N3 O1

RESIDUE   6JD     27
CONECT      O01    1 S02
CONECT      S02    4 O01  O03  C04  C11
CONECT      O03    1 S02
CONECT      C04    3 S02  C05  C10
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07 H081
CONECT      C09    3 C07  C10 H091
CONECT      C10    3 C04  C09 H101
CONECT      C11    3 S02  C12  C17
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C14 H151
CONECT      C16    3 C14  C17 H161
CONECT      C17    3 C11  C16 H171
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 O08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 O15
CONECT     H161    1 C16
CONECT     H171    1 C17
END   
HET    6JD             27
HETNAM     6JD 4-(4-hydroxyphenyl)sulfonylphenol
FORMUL      6JD    C12 H10 O4 S1

RESIDUE   6JE     56
CONECT      C1     4 C7   H13  H11  H12
CONECT      N5     2 N6   C56
CONECT      N6     2 N5   C7
CONECT      C7     3 C1   N6   N55
CONECT      C8     4 C18  H82  H83  H81
CONECT      C12    4 C17 H122 H123 H121
CONECT      S16    2 C17  C54
CONECT      C17    3 C12  S16  C18
CONECT      C18    3 C8   C17  C53
CONECT      CL     1 C24
CONECT      C20    3 C22  C29  H20
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 CL   C22  C25
CONECT      C25    3 C24  C27  H25
CONECT      C27    3 C25  C29  H27
CONECT      C29    3 C20  C27  C52
CONECT      O30    1 C45
CONECT      O31    2 C37  H31
CONECT      C33    3 C35  C42  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 O31  C35  C38
CONECT      C38    3 C37  C40  H38
CONECT      C40    3 C38  C42  H40
CONECT      C42    3 C33  C40  N43
CONECT      N43    3 C42  C45  H43
CONECT      C45    3 O30  N43  C46
CONECT      C46    4 C45  C49 H461 H462
CONECT      C49    4 C46  N51  C56  H49
CONECT      N51    2 C49  C52
CONECT      C52    3 C29  N51  C53
CONECT      C53    3 C18  C52  C54
CONECT      C54    3 S16  C53  N55
CONECT      N55    3 C7   C54  C56
CONECT      C56    3 N5   C49  N55
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H81    1 C8
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H43    1 N43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H49    1 C49
END   
HET    6JE             56
HETNAM     6JE 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,
HETNAM   2 6JE 2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydr
HETNAM   3 6JE oxyphenyl)acetamide
FORMUL      6JE    C25 H22 Cl1 N5 O2 S1

RESIDUE   6JF     55
CONECT      C26    3 C22  O27  C34
CONECT      C11    3 C9   C13  H11
CONECT      C14    4 C13  N18  C52  H14
CONECT      C20    3 N19  C35  H20
CONECT      C16    3 N18  C40  H16
CONECT      C22    4 C26 H223 H221 H222
CONECT      O1     2 C51  H1
CONECT      O2     1 C51
CONECT      N4     2 C5   C13
CONECT      C5     3 N4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C11  C7   H9
CONECT      C13    3 C11  C14  N4
CONECT      N18    3 C14  C16  C38
CONECT      N19    2 C20  C39
CONECT      O27    2 C26  N28
CONECT      N28    2 O27  C33
CONECT      C29    4 C33 H292 H291 H293
CONECT      C33    3 N28  C29  C34
CONECT      C34    3 C26  C33  C35
CONECT      C35    3 C20  C34  C36
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 N18  C36  C39
CONECT      C39    3 N19  C38  C40
CONECT      C40    3 C16  C39  C45
CONECT      C41    3 C43  C50  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C40  C43  C46
CONECT      C46    3 C45  C48  H46
CONECT      C48    3 C46  C50  H48
CONECT      C50    3 C41  C48  C51
CONECT      C51    3 O1   O2   C50
CONECT      C52    4 C14 H523 H521 H522
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     H223    1 C22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT      H36    1 C36
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H523    1 C52
CONECT     H521    1 C52
CONECT     H522    1 C52
END   
HET    6JF             55
HETNAM     6JF 4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-
HETNAM   2 6JF 2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
FORMUL      6JF    C26 H22 N4 O3

RESIDUE   6JG     41
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   H2
CONECT      N1     2 C14  C15
CONECT      C7     3 C6   C2   H3
CONECT      C8     3 C9   C13  O1
CONECT      N2     2 C18  C17
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 N1   C13  S
CONECT      C15    3 N1   C19  C16
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H8   H9   H10
CONECT      N      3 C1   C2   H11
CONECT      C2     3 C7   N    C3
CONECT      C3     3 C4   C2   H12
CONECT      O1     2 C5   C8
CONECT      S      2 C14  C19
CONECT      C19    3 C15  S    C18
CONECT      C18    3 N2   C19  H13
CONECT      C17    3 N2   C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 N
CONECT      H12    1 C3
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C16
END   
HET    6JG             41
HETNAM     6JG N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]pheny
HETNAM   2 6JG l}acetamide
FORMUL      6JG    C20 H15 N3 O2 S1

RESIDUE   6JH     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     3 C7   N    O
CONECT      N1     2 C11  C12
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H3
CONECT      N2     2 C14  C15
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N    H5
CONECT      C11    3 N1   C7   S
CONECT      C12    3 N1   C13  C16
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 N2   C13  H7
CONECT      C15    3 N2   C16  H8
CONECT      C16    3 C12  C15  S
CONECT      S      2 C11  C16
CONECT      N      2 C6   C10
CONECT      O      2 C6   C3
CONECT      C3     3 C4   O    C2
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C    H10
CONECT      C      3 C5   C1   H11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C
END   
HET    6JH             33
HETNAM     6JH 2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
FORMUL      6JH    C17 H11 N3 O1 S1

RESIDUE   6JI     60
CONECT      O4     2 C23  C24
CONECT      C4     4 C3   C5   H1   H2
CONECT      C3     4 C4   C2   H3   H4
CONECT      O3     2 C20  C21
CONECT      C2     4 C3   C1   C11  C7
CONECT      O2     1 C20
CONECT      C1     4 C2   H5   H6   H7
CONECT      O1     2 C5   H8
CONECT      C10    4 C11  C24  C9   H9
CONECT      C11    4 C2   C10  C12  H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  C16  C24
CONECT      C15    4 C14  H15  H16  H17
CONECT      C16    4 C14  C17  C22  H18
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 O3   O2   C19
CONECT      C21    3 O3   C17  H21
CONECT      C22    4 C16  C23  H22  H23
CONECT      C23    4 O4   C22  C24  H24
CONECT      C24    4 O4   C10  C14  C23
CONECT      C5     4 C4   O1   C6   H25
CONECT      C6     4 C5   C7   H26  H27
CONECT      C7     4 C2   C6   C8   H28
CONECT      C8     4 C7   C9   H29  H30
CONECT      C9     4 C10  C8   H31  H32
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 O1
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C7
CONECT      H29    1 C8
CONECT      H30    1 C8
CONECT      H31    1 C9
CONECT      H32    1 C9
END   
HET    6JI             60
HETSYN     6JI Resibufogenin
HETNAM     6JI 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dim
HETNAM   2 6JI ethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-
HETNAM   3 6JI 6-yl]pyran-2-one
FORMUL      6JI    C24 H32 O4

RESIDUE   6JJ     31
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     3 C7   C11  O
CONECT      N1     3 C13  C14  N
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      N2     2 N3   C13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  N    S
CONECT      N3     2 N2   C14
CONECT      C13    3 N1   N2   H7
CONECT      C14    3 N1   N3   S
CONECT      N      2 N1   C12
CONECT      S      2 C12  C14
CONECT      O      2 C6   C3
CONECT      C3     3 C4   O    C2
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   C    H9
CONECT      C      3 C5   C1   H10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C
END   
HET    6JJ             31
HETNAM     6JJ 6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadia
HETNAM   2 6JJ zole
FORMUL      6JJ    C15 H10 N4 O1 S1

RESIDUE   6JM     31
CONECT      CAN    3 CAO  CAM  H1
CONECT      CAO    3 CAN  OAQ  CAP
CONECT      OAQ    2 CAO  H2
CONECT      CAP    3 CAO  OAR  CAK
CONECT      OAR    2 CAP  H3
CONECT      CAK    3 CAP  CAL  H4
CONECT      CAL    3 CAK  CAM  H5
CONECT      CAM    3 CAN  CAL  CAJ
CONECT      CAJ    3 CAM  OAG  CAI
CONECT      OAG    2 CAJ  CAF
CONECT      CAF    3 OAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  CAC  H7
CONECT      CAC    3 CAB  OAU  CAD
CONECT      OAU    2 CAC  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAH
CONECT      CAH    3 CAE  OAT  CAI
CONECT      OAT    1 CAH
CONECT      CAI    3 CAJ  CAH  OAS
CONECT      OAS    2 CAI  H10
CONECT      H1     1 CAN
CONECT      H2     1 OAQ
CONECT      H3     1 OAR
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 OAU
CONECT      H9     1 CAD
CONECT      H10    1 OAS
END   
HET    6JM             31
HETNAM     6JM 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4
HETNAM   2 6JM -one
FORMUL      6JM    C15 H10 O6

RESIDUE   6JN     16
CONECT      CAA    4 CAB  CAC  H1   H2
CONECT      CAB    3 CAA  OAI  OAJ
CONECT      CAC    3 CAA  CAD  OAH
CONECT      CAD    4 CAC  CAE  H3   H4
CONECT      CAE    3 CAD  OAF  OAG
CONECT      OAF    2 CAE  H5
CONECT      OAG    1 CAE
CONECT      OAH    1 CAC
CONECT      OAI    2 CAB  H6
CONECT      OAJ    1 CAB
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 OAF
CONECT      H6     1 OAI
END   
HET    6JN             16
HETNAM     6JN 3-oxopentanedioic acid
FORMUL      6JN    C5 H6 O5

RESIDUE   6JO     30
CONECT      CAN    3 CAO  CAM  H1
CONECT      CAO    3 CAN  OAQ  CAP
CONECT      OAQ    2 CAO  H2
CONECT      CAP    3 CAO  CAK  H3
CONECT      CAK    3 CAP  CAL  H4
CONECT      CAL    3 CAK  CAM  H5
CONECT      CAM    3 CAN  CAL  CAJ
CONECT      CAJ    3 CAM  OAG  CAI
CONECT      OAG    2 CAJ  CAE
CONECT      CAE    3 OAG  CAF  CAD
CONECT      CAF    3 CAE  CAA  H6
CONECT      CAA    3 CAF  CAB  H7
CONECT      CAB    3 CAA  OAT  CAC
CONECT      OAT    2 CAB  H8
CONECT      CAC    3 CAB  CAD  H9
CONECT      CAD    3 CAE  CAC  CAH
CONECT      CAH    3 CAD  OAS  CAI
CONECT      OAS    1 CAH
CONECT      CAI    3 CAJ  CAH  OAR
CONECT      OAR    2 CAI  H10
CONECT      H1     1 CAN
CONECT      H2     1 OAQ
CONECT      H3     1 CAP
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAF
CONECT      H7     1 CAA
CONECT      H8     1 OAT
CONECT      H9     1 CAC
CONECT      H10    1 OAR
END   
HET    6JO             30
HETNAM     6JO 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one
FORMUL      6JO    C15 H10 O5

RESIDUE   6JP     36
CONECT      CAI    4 CAH  CAJ  H1   H2
CONECT      CAH    3 CAI  OAT  CAE
CONECT      OAT    1 CAH
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  OAU  CAC
CONECT      OAU    2 CAD  H3
CONECT      CAC    3 CAD  CAB  H4
CONECT      CAB    3 CAC  OAV  CAA
CONECT      OAV    2 CAB  H5
CONECT      CAA    3 CAB  CAF  H6
CONECT      CAF    3 CAE  CAA  OAG
CONECT      OAG    2 CAF  CAJ
CONECT      CAJ    4 CAI  OAG  CAK  H7
CONECT      CAK    3 CAJ  CAM  CAN
CONECT      CAM    3 CAK  CAL  H8
CONECT      CAL    3 CAM  OAQ  CAP
CONECT      OAQ    2 CAL  H9
CONECT      CAP    3 CAL  OAR  CAO
CONECT      OAR    2 CAP  CAS
CONECT      CAS    4 OAR  H10  H11  H12
CONECT      CAO    3 CAP  CAN  H13
CONECT      CAN    3 CAK  CAO  H14
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 OAU
CONECT      H4     1 CAC
CONECT      H5     1 OAV
CONECT      H6     1 CAA
CONECT      H7     1 CAJ
CONECT      H8     1 CAM
CONECT      H9     1 OAQ
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAO
CONECT      H14    1 CAN
END   
HET    6JP             36
HETNAM     6JP (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-di
HETNAM   2 6JP hydro-4H-1-benzopyran-4-one
FORMUL      6JP    C16 H14 O6

RESIDUE   6JQ     75
CONECT      C1     3 C2   C15  C
CONECT      C2     3 C1   C3   H1
CONECT      C6     3 C5   C13  C7
CONECT      C9     3 C12  O1   C8
CONECT      C12    3 C9   C13  O2
CONECT      C15    3 C1   N1   C14
CONECT      C18    3 C17  C19  H2
CONECT      C21    3 C28  N2   C22
CONECT      C29    3 C30  C28  H4
CONECT      C30    3 C29  C31  C20
CONECT      C31    3 C30  C17  H5
CONECT      O3     1 C16
CONECT      C16    3 O3   N1   C17
CONECT      N1     3 C15  C16  H6
CONECT      C14    3 C15  C4   H7
CONECT      C4     3 C14  N    C3
CONECT      N      3 C4   C5   H8
CONECT      C5     3 C6   N    O
CONECT      C13    3 C6   C12  H9
CONECT      O2     2 C12  C11
CONECT      C11    4 O2   C10  H10  H11
CONECT      C10    4 C11  O1   H12  H13
CONECT      O1     2 C9   C10
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 C6   C8   H15
CONECT      O      1 C5
CONECT      C3     3 C2   C4   H16
CONECT      C      4 C1   H17  H18  H19
CONECT      C17    3 C18  C31  C16
CONECT      C20    3 C30  C19  N2
CONECT      C19    3 C18  C20  H20
CONECT      C28    3 C21  C29  H21
CONECT      N2     2 C21  C20
CONECT      H1     1 C2
CONECT      H2     1 C18
CONECT      H4     1 C29
CONECT      H5     1 C31
CONECT      H6     1 N1
CONECT      H7     1 C14
CONECT      H8     1 N
CONECT      H9     1 C13
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C3
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C19
CONECT      H21    1 C28
CONECT      C22    4 C21  C23  H3   H22
CONECT      C23    4 C22  C24  H23  H24
CONECT      C24    4 C23  N3   H25  H26
CONECT      N3     3 C24  C26  C33
CONECT      C26    4 N3   C27  H27  H28
CONECT      C27    4 C26  C32  H29  H30
CONECT      C32    4 C27  C33  H31  H32
CONECT      C33    4 N3   C32  H33  H34
CONECT      H3     1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C33
END   
HET    6JQ             75
HETNAM     6JQ N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2
HETNAM   2 6JQ -methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6
HETNAM   3 6JQ -carboxamide
FORMUL      6JQ    C33 H34 N4 O4

RESIDUE   6JR     47
CONECT      N12    3 C22  C24  C23
CONECT      C15    4 O02  C14  C18 H151
CONECT      C20    3 N09  N10 H201
CONECT      C21    3 C22  N10  C19
CONECT      C22    3 N12  C21  O08
CONECT      C24    3 N12  C25 H241
CONECT      C26    3 C28  C25  C27
CONECT      C28    3 C26  C30 H281
CONECT      P01    4 O03  O04  O06  O07
CONECT      O02    2 C15  C17
CONECT      O03    2 P01  C14
CONECT      O04    2 P01  C18
CONECT      O05    2 C16 H051
CONECT      O06    2 P01 H061
CONECT      O07    1 P01
CONECT      O08    1 C22
CONECT      N09    3 C20  C17  C19
CONECT      N10    2 C20  C21
CONECT      N11    3 C19  C23  H3
CONECT      N13    2 C23  C25
CONECT      C14    4 C15  O03  C16 H141
CONECT      C16    4 O05  C14  C17 H161
CONECT      C17    4 O02  N09  C16 H171
CONECT      C18    4 C15  O04 H181 H182
CONECT      C19    3 C21  N09  N11
CONECT      C23    3 N12  N11  N13
CONECT      C25    3 C24  C26  N13
CONECT      C27    3 C26  C29 H271
CONECT      C29    3 C27  C31 H291
CONECT      C30    3 C28  C31 H301
CONECT      C31    3 C29  C30 H311
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H051    1 O05
xxCONECT     H061    1 O06
CONECT      H3     1 N11
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
END   
HET    6JR             47
HETSYN     6JR PET-cGMP
HETNAM     6JR 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,
HETNAM   2 6JR 4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6
HETNAM   3 6JR -phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
FORMUL      6JR    C18 H16 N5 O7 P1

RESIDUE   6JS     43
CONECT      C4     3 C5   N3   NAG
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAO
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAK    3 CAL  CAJ  H1
CONECT      CAL    3 CAK  CAM  H2
CONECT      CAM    3 CAL  OAN  H3
CONECT      OAN    2 CAM  CAJ
CONECT      CAJ    3 CAK  OAN  CAI
CONECT      CAI    3 C5   CAJ  NAH
CONECT      NAH    2 CAI  NAG
CONECT      NAG    3 C4   NAH  H4
CONECT      C2     3 N1   N3   H5
CONECT      NAO    3 C6   CAP  H6
CONECT      CAP    3 NAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  H7
CONECT      CAU    3 CAP  OBA  CAT
CONECT      OBA    2 CAU  CBB
CONECT      CBB    4 OBA  H8   H9   H10
CONECT      CAT    3 CAU  CAS  H11
CONECT      CAS    3 CAT  CAR  H12
CONECT      CAR    3 CAQ  CAS  CAV
CONECT      CAV    3 CAR  OAZ  CAW
CONECT      OAZ    2 CAV  CAY
CONECT      CAY    3 OAZ  CAX  H13
CONECT      CAX    3 CAY  CAW  H14
CONECT      CAW    3 CAV  CAX  H15
CONECT      H1     1 CAK
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H5     1 C2
CONECT      H6     1 NAO
CONECT      H7     1 CAQ
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CBB
CONECT      H11    1 CAT
CONECT      H12    1 CAS
CONECT      H13    1 CAY
CONECT      H14    1 CAX
CONECT      H15    1 CAW
CONECT      H4     1 NAG
END   
HET    6JS             43
HETNAM     6JS 3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-py
HETNAM   2 6JS razolo[3,4-d]pyrimidin-4-amine
FORMUL      6JS    C20 H15 N5 O3

RESIDUE   6JT     50
CONECT      N1     3 O2   C3   H1
CONECT      O2     2 N1   H2
CONECT      C3     3 N1   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   H3   H4
CONECT      C6     4 C5   C7   C12  H5
CONECT      C7     4 C6   C17  H6   H7
CONECT      C12    3 C6   O13  N14
CONECT      O13    2 C12  N15
CONECT      N14    2 C12  C16
CONECT      N15    2 O13  C16
CONECT      C16    3 N14  N15  C1
CONECT      C17    4 C7   C18  C19  H8
CONECT      C18    4 C17  C21  H9   H14
CONECT      C19    4 C17  C20  H10  H15
CONECT      C20    4 C19  C21  H11  H16
CONECT      C21    4 C18  C20  H12  H13
CONECT      H1     1 N1
CONECT      H2     1 O2
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      C1     4 C16  C2   H17  H18
CONECT      C2     3 C1   C4   C10
CONECT      C4     3 C2   C8   C14
CONECT      C8     3 C4   O1   C9
CONECT      O1     2 C8   C10
CONECT      C10    3 C2   O1   H26
CONECT      H8     1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H26    1 C10
CONECT      C9     3 C8   C11  H19
CONECT      C11    3 C9   C13  H20
CONECT      C13    3 C11  C14  H21
CONECT      C14    3 C4   C13  H22
CONECT      H19    1 C9
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C14
END   
HET    6JT             50
HETNAM     6JT (3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5
HETNAM   2 6JT -yl}-4-cyclopentyl-N-hydroxybutanamide
FORMUL      6JT    C20 H23 N3 O4

RESIDUE   6JU     37
CONECT      C5     3 C4   C6   C1
CONECT      C4     3 C5   N3   H2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   BR   C9
CONECT      BR     1 C8
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  N3
CONECT      N3     3 C4   C11  C12
CONECT      C12    4 N3   C13  H6   H7
CONECT      C13    3 C12  O2   N1
CONECT      O2     1 C13
CONECT      N1     3 C13  O14  H8
CONECT      O14    2 N1   H9
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 N1
CONECT      H9     1 O14
CONECT      C1     4 C5   C2   H1   H10
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C14  H11
CONECT      C14    3 C3   C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C2   C16  H15
CONECT      H1     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
END   
HET    6JU             37
HETNAM     6JU 2-(3-benzyl-5-bromo-1H-indol-1-yl)-N-hydroxyacetamide
FORMUL      6JU    C17 H15 Br1 N2 O2

RESIDUE   6JV     62
CONECT      C2     3 C3   N1   C9
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   O74  N5
CONECT      C6     3 N1   N5   H1
CONECT      N1     2 C2   C6
CONECT      C8     3 C9   S7   H2
CONECT      C9     3 C2   C8   C18
CONECT      C10    3 C11  C21  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C21  O15
CONECT      O74    1 C4
CONECT      N5     3 C4   C6   H6
CONECT      S7     2 C3   C8
CONECT      C18    3 C9   O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H7
CONECT      C21    3 C10  C14  N20
CONECT      O15    2 C14  C22
CONECT      C22    4 O15  H8   H9   H10
CONECT      C17    3 C12  O16  N23
CONECT      O16    1 C17
CONECT      N23    3 C17  C24  H11
CONECT      C24    4 N23  C25  H12  H13
CONECT      C25    4 C24  C26  H14  H15
CONECT      C26    4 C25  N27  H16  H17
CONECT      N27    3 C26  C32  C28
CONECT      C32    4 N27  C31  H19  H20
CONECT      C31    4 C32  N30  H21  H22
CONECT      N30    3 C31  C33  C29
CONECT      C33    4 N30  H24  H25  H26
CONECT      C29    4 N30  C28  H27  H28
CONECT      C28    4 N27  C29  H29  H30
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 N5
CONECT      H7     1 N20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 N23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C28
CONECT      H30    1 C28
END   
HET    6JV             62
HETNAM     6JV N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carba
HETNAM   2 6JV moyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7
HETNAM   3 6JV -carboxamide
FORMUL      6JV    C23 H28 N6 O4 S1

RESIDUE   6JW     25
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C5
CONECT      N      3 C5   C6   H4
CONECT      BR     1 C4
CONECT      C1     4 C    C2   H5   H6
CONECT      C2     4 C1   C3   C5   C7
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 BR   C3   H9   H10
CONECT      C5     3 O    N    C2
CONECT      C6     3 N    N1   O1
CONECT      C7     3 C2   O2   N1
CONECT      O2     1 C7
CONECT      N1     3 C6   C7   H11
CONECT      O1     1 C6
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 N1
END   
HET    6JW             25
HETNAM     6JW 5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
FORMUL      6JW    C8 H11 Br1 N2 O3

RESIDUE   6JX     37
CONECT      C1     3 N1   N5   N
CONECT      C2     3 C3   N1   C13
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   N2   C11
CONECT      C5     3 N2   N3   N4
CONECT      C6     3 N3   O    O1
CONECT      C7     4 C8   O1   H2   H3
CONECT      N1     3 C1   C2   H4
CONECT      N2     2 C4   C5
CONECT      N3     3 C5   C6   H5
CONECT      C8     3 C7   C9   H6
CONECT      O2     1 C10
CONECT      C10    3 O2   C11  N4
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C2   C12  N5
CONECT      N5     2 C1   C13
CONECT      N      3 C1   C    H9
CONECT      C      4 N    H10  H11  H12
CONECT      N4     3 C5   C10  H13
CONECT      O      1 C6
CONECT      O1     2 C6   C7
CONECT      C9     3 C8   H14  H15
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 N1
CONECT      H5     1 N3
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H9     1 N
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 N4
CONECT      H14    1 C9
CONECT      H15    1 C9
END   
HET    6JX             37
HETNAM     6JX allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5
HETNAM   2 6JX -g]quinazolin-6-yl)carbamate
FORMUL      6JX    C14 H14 N6 O3

RESIDUE   6JY     38
CONECT      N      3 C    H1   H2
CONECT      C      3 N    N2   N1
CONECT      O      1 C5
CONECT      O2     1 C6
CONECT      C6     3 O2   C7   N3
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H3
CONECT      C11    3 C12  C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      N3     3 C6   C4   H8
CONECT      C4     4 N3   C5   C3   H9
CONECT      C5     3 O    C4   O1
CONECT      O1     2 C5   H10
CONECT      C3     4 C4   C2   H11  H12
CONECT      C2     4 C3   C1   H13  H14
CONECT      C1     4 C2   N2   H15  H16
CONECT      N2     3 C    C1   H17
CONECT      N1     2 C    H18
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 N3
CONECT      H9     1 C4
CONECT      H10    1 O1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 N2
CONECT      H18    1 N1
END   
HET    6JY             38
HETNAM     6JY N~2~-(benzenecarbonyl)-L-arginine
FORMUL      6JY    C13 H18 N4 O3

RESIDUE   6JZ     43
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O1   H2   H2A
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H3   H3A
CONECT      C4     4 C3   O2   H4   H4A
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H5   H5A
CONECT      C6     4 C5   O3   H6   H6A
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H7   H7A
CONECT      C8     4 C7   O4   H8   H8A
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H9   H9A
CONECT      C10    4 C9   O5   H10 H10A
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    6JZ             43
HETSYN     6JZ Part of Jeffamine
HETNAM     6JZ 3,6,9,12,15-pentaoxaheptadecane
FORMUL      6JZ    C12 H26 O5

RESIDUE   6K0     52
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   C27
CONECT      C7     3 C6   O8   C9
CONECT      C10    3 C9   C11  H2
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C26  N14
CONECT      C15    3 N14  O16  N17
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  F22  C23
CONECT      C24    3 C18  C23  F25
CONECT      C26    3 C13  C9   H4
CONECT      C28    3 C27  N29  N30
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C1   C3   N4   H8
CONECT      C3     4 C2   H9   H10  H11
CONECT      N4     3 C5   C2   C33
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C26
CONECT      C11    3 C10  N12  H12
CONECT      N14    3 C13  C15  H13
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H14
CONECT      C18    3 C24  N17  C19
CONECT      C19    3 C20  C18  H15
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H16
CONECT      F25    1 C24
CONECT      C27    3 C6   C28  C33
CONECT      N29    3 C28  H17  H18
CONECT      N30    2 C28  C31
CONECT      C31    3 N30  N32  H19
CONECT      N32    2 C31  C33
CONECT      C33    3 N4   C27  N32
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C11
CONECT      H13    1 N14
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 N29
CONECT      H18    1 N29
CONECT      H19    1 C31
END   
HET    6K0             52
HETNAM     6K0 N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidi
HETNAM   2 6K0 ne-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
FORMUL      6K0    C22 H19 F2 N7 O2

RESIDUE   6K1     53
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   C26
CONECT      C7     3 C6   O8   C9
CONECT      C10    3 C9   N11  H2
CONECT      C13    3 C12  N14  C25
CONECT      C15    3 C17  N14  O16
CONECT      C17    4 C15  C18  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  CL   C23
CONECT      C24    3 C18  C23  H6
CONECT      C26    3 C6   C27  C32
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C1   C3   N4   H10
CONECT      C3     4 C2   H11  H12  H13
CONECT      N4     3 C5   C2   C32
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C25
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  H14
CONECT      N14    3 C13  C15  H15
CONECT      O16    1 C15
CONECT      C18    3 C17  C24  C19
CONECT      C19    3 C20  C18  H16
CONECT      CL     1 C21
CONECT      C23    3 C21  C24  H17
CONECT      C25    3 C13  C9   H18
CONECT      C27    3 C26  N28  N29
CONECT      N28    3 C27  H19  H20
CONECT      N29    2 C27  C30
CONECT      C30    3 N29  N31  H21
CONECT      N31    2 C30  C32
CONECT      C32    3 C26  N4   N31
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C12
CONECT      H15    1 N14
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 N28
CONECT      H20    1 N28
CONECT      H21    1 C30
END   
HET    6K1             53
HETNAM     6K1 N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidi
HETNAM   2 6K1 ne-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
FORMUL      6K1    C23 H21 Cl1 N6 O2

RESIDUE   6K2     52
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   C27
CONECT      C7     3 C6   O8   C9
CONECT      C10    3 C9   N11  H2
CONECT      C13    3 C26  C12  N14
CONECT      C15    3 C17  N14  O16
CONECT      C17    4 C15  C18  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  C24
CONECT      C22    2 C21  N23
CONECT      C24    3 C21  C25  H6
CONECT      C26    3 C13  C9   H7
CONECT      C28    3 C27  N29  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     4 C1   C3   N4   H12
CONECT      C3     4 C2   H13  H14  H15
CONECT      N4     3 C5   C2   C32
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C26
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  H16
CONECT      N14    3 C13  C15  H17
CONECT      O16    1 C15
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C20  C18  H18
CONECT      N23    1 C22
CONECT      C25    3 C24  C18  H19
CONECT      C27    3 C6   C28  C32
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  N31  H20
CONECT      N31    2 C30  C32
CONECT      C32    3 N4   C27  N31
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C12
CONECT      H17    1 N14
CONECT      H18    1 C19
CONECT      H19    1 C25
CONECT      H20    1 C30
END   
HET    6K2             52
HETNAM     6K2 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-
HETNAM   2 6K2 d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
FORMUL      6K2    C24 H20 N6 O2

RESIDUE   6K3     44
CONECT      C4     4 C5   C3   F4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   O3   C2   H3
CONECT      CAR    4 CAQ  H6   H7   H8
CONECT      CAQ    4 CAR  CAP  H9   H10
CONECT      CAP    4 CAQ  CAO  H11  H12
CONECT      CAO    4 CAP  CAN  H13  H14
CONECT      CAN    4 CAO  CAM  H15  H16
CONECT      CAM    4 CAN  CAL  H17  H18
CONECT      CAL    4 CAM  O1   H19  H20
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      F4     1 C4
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    6K3             44
HETSYN     6K3 4-Fluoro-Heptylmannoside; heptyl 4-deoxy-4-fluoro-alpha
HETSYN   2 6K3 -D-mannoside; heptyl 4-deoxy-4-fluoro-D-mannoside; hept
HETSYN   3 6K3 yl 4-deoxy-4-fluoro-mannoside
HETNAM     6K3 heptyl 4-deoxy-4-fluoro-alpha-D-mannopyranoside
FORMUL      6K3    C13 H25 F1 O5

RESIDUE   6K4     56
CONECT      C4     4 C2   O5   H1   H2
CONECT      C7     3 C8   N6   H3
CONECT      C8     3 C7   C28  C9
CONECT      C15    3 C14  N16  C27
CONECT      C17    3 N16  O18  C19
CONECT      C20    3 C21  C19  N26
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C28    3 C8   C29  C34
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C4   C1   C3   N6
CONECT      C3     4 C2   H9   H10  H11
CONECT      O5     2 C4   H12
CONECT      N6     3 C7   C2   C34
CONECT      C9     3 C8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C27
CONECT      C12    3 C11  N13  H13
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H14
CONECT      N16    3 C15  C17  H15
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H16  H17
CONECT      C23    3 C22  CL   C25
CONECT      CL     1 C23
CONECT      C25    3 C23  N26  H18
CONECT      N26    2 C20  C25
CONECT      C27    3 C15  C11  H19
CONECT      C29    3 C28  N30  H20
CONECT      N30    2 C29  C31
CONECT      C31    3 N30  N32  N33
CONECT      N32    3 C31  H21  H22
CONECT      N33    2 C31  C34
CONECT      C34    3 C28  N6   N33
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 O5
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 N16
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 N32
CONECT      H22    1 N32
END   
HET    6K4             56
HETNAM     6K4 N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrr
HETNAM   2 6K4 olo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chlo
HETNAM   3 6K4 ropyridin-2-yl)acetamide
FORMUL      6K4    C23 H22 Cl1 N7 O3

RESIDUE   6K5     52
CONECT      FAB    1 CAG
CONECT      CAG    4 FAB  FAF  FAK  CAH
CONECT      FAF    1 CAG
CONECT      FAK    1 CAG
CONECT      CAH    3 CAG  CAC  CAI
CONECT      CAC    3 CAH  CAD HAC1
CONECT      CAD    3 CAC  NAA  NAE
CONECT      NAA    3 CAD HAA1 HAA2
CONECT      NAE    2 CAD  CAJ
CONECT      CAJ    3 NAE  CAI HAJ1
CONECT      CAI    3 CAH  CAJ  CAM
CONECT      CAM    3 CAI  NAN  NAL
CONECT      NAN    2 CAM  CAQ
CONECT      NAL    2 CAM  CAO
CONECT      CAO    3 NAL  NAU  NAP
CONECT      NAU    3 CAO  CAZ  CAV
CONECT      CAZ    4 NAU  CBA HAZ2 HAZ1
CONECT      CAV    4 NAU  CBA HAV1 HAV2
CONECT      CBA    4 CAZ  CAV  CBD  CBB
CONECT      CBD    4 CBA  CL  HBD1 HBD2
CONECT      CL     1 CBD
CONECT      CBB    4 CBA  OBC HBB1 HBB2
CONECT      OBC    2 CBB HBC1
CONECT      NAP    2 CAO  CAQ
CONECT      CAQ    3 NAN  NAP  NAR
CONECT      NAR    3 CAQ  CAS  CAW
CONECT      CAS    4 NAR  CAT HAS2 HAS1
CONECT      CAT    4 CAS  OAY HAT2 HAT1
CONECT      OAY    2 CAT  CAX
CONECT      CAX    4 OAY  CAW HAX1 HAX2
CONECT      CAW    4 NAR  CAX HAW1 HAW2
CONECT     HAC1    1 CAC
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAJ1    1 CAJ
CONECT     HAZ2    1 CAZ
CONECT     HAZ1    1 CAZ
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 OBC
CONECT     HAS2    1 CAS
CONECT     HAS1    1 CAS
CONECT     HAT2    1 CAT
CONECT     HAT1    1 CAT
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
END   
HET    6K5             52
HETNAM     6K5 [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morp
HETNAM   2 6K5 holin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidi
HETNAM   3 6K5 n-3-yl]methanol
FORMUL      6K5    C18 H21 Cl1 F3 N7 O2

RESIDUE   6K6     47
CONECT      C66    3 C65  C62  H1
CONECT      C65    3 C66  C64  H2
CONECT      C64    3 C65  O63  H3
CONECT      O63    2 C64  C62
CONECT      C62    3 C66  O63  C61
CONECT      C61    4 C62  N6   H4   H5
CONECT      N6     3 C61  C6   H6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      C4'    4 O4'  C3'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2   O3   O1
CONECT      O2     2 PA   H17
CONECT      O3     1 PA
CONECT      O1     2 PA   H18
CONECT      H1     1 C66
CONECT      H2     1 C65
CONECT      H3     1 C64
CONECT      H4     1 C61
CONECT      H5     1 C61
CONECT      H6     1 N6
CONECT      H7     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 O2
xxCONECT      H18    1 O1
END   
HET    6K6             47
HETNAM     6K6 N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)
FORMUL      6K6    C15 H18 N5 O8 P1

RESIDUE   6K7     53
CONECT      C4     3 C5   N3   NAR
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   CAI
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAB    1 CAG
CONECT      CAG    4 FAB  FAF  FAK  CAH
CONECT      FAF    1 CAG
CONECT      FAK    1 CAG
CONECT      CAH    3 CAG  CAC  CAI
CONECT      CAC    3 CAH  CAD  HAC
CONECT      CAD    3 CAC  NAA  NAE
CONECT      NAA    3 CAD  H5T  HAA
CONECT      NAE    2 CAD  CAJ
CONECT      CAJ    3 NAE  CAI  HAJ
CONECT      CAI    3 C6   CAH  CAJ
CONECT      C2     3 N1   N3   NAU
CONECT      NAU    3 C2   CAZ  CAV
CONECT      CAZ    4 NAU  CBA HAZ2 HAZ1
CONECT      CAV    4 NAU  CBA HAV1 HAV2
CONECT      CBA    4 CAZ  CAV  CBD  CBB
CONECT      CBD    4 CBA  CL  HBD1 HBD2
CONECT      CL     1 CBD
CONECT      CBB    4 CBA  OBC HBB2 HBB1
CONECT      OBC    2 CBB  HBC
CONECT      NAR    3 C4   CAS  CAW
CONECT      CAS    4 NAR  CAT HAS2 HAS1
CONECT      CAT    4 CAS  OAY HAT2 HAT1
CONECT      OAY    2 CAT  CAX
CONECT      CAX    4 OAY  CAW HAX1 HAX2
CONECT      CAW    4 NAR  CAX HAW1 HAW2
CONECT      H5     1 C5
CONECT      HAC    1 CAC
CONECT      H5T    1 NAA
CONECT      HAA    1 NAA
CONECT      HAJ    1 CAJ
CONECT     HAZ2    1 CAZ
CONECT     HAZ1    1 CAZ
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBB2    1 CBB
CONECT     HBB1    1 CBB
CONECT      HBC    1 OBC
CONECT     HAS2    1 CAS
CONECT     HAS1    1 CAS
CONECT     HAT2    1 CAT
CONECT     HAT1    1 CAT
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
END   
HET    6K7             53
HETNAM     6K7 [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morp
HETNAM   2 6K7 holin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-y
HETNAM   3 6K7 l]methanol
FORMUL      6K7    C19 H22 Cl1 F3 N6 O2

RESIDUE   6K8     45
CONECT      N1     3 C    H1   H2
CONECT      C2     4 C3   C1   H3   H4
CONECT      N3     3 C4   C6   H5
CONECT      C4     4 N3   C5   C3   H6
CONECT      C5     3 C4   O1   O
CONECT      C6     3 N3   O3   C7
CONECT      C8     3 N4   O2   C9
CONECT      O3     1 C6
CONECT      O1     1 C5
CONECT      O      2 C5   H7
CONECT      C3     4 C2   C4   H8   H9
CONECT      C1     4 C2   N2   H10  H11
CONECT      N2     3 C1   C    H12
CONECT      C      3 N1   N2   N
CONECT      N      2 C    H13
CONECT      C7     4 C6   N4   H15  H16
CONECT      N4     3 C8   C7   H17
CONECT      O2     1 C8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H18
CONECT      C13    3 C14  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C11    3 C12  C10  H21
CONECT      C10    3 C9   C11  H22
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N3
CONECT      H6     1 C4
CONECT      H7     1 O
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 N2
CONECT      H13    1 N
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 N4
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C10
END   
HET    6K8             45
HETNAM     6K8 N-(benzenecarbonyl)glycyl-L-arginine
FORMUL      6K8    C15 H21 N5 O4

RESIDUE   6K9    111
CONECT      C10    4 O10  C11  C09 H101
CONECT      O10    2 C10  C06
CONECT      C11    4 C10  O11  C12 H111
CONECT      O11    2 C11  C14
CONECT      C12    4 C11  O12  C13 H121
CONECT      O12    2 C12  C09
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O11  C13  C15  O14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  O20 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C36
CONECT      C20    4 C19  C21  O20 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  O27 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26  C37  HBN
CONECT      C26    3 C25  C27  C38
CONECT      C27    4 C26  C28  O27 H271
CONECT      C28    4 C27  C29 H282 H281
CONECT      C29    4 C28  C30  O32 H291
CONECT      C30    4 C29  C31  C39 H301
CONECT      C31    4 C30  C32  O31 H311
CONECT      C32    4 C31  C33  O32 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35  O34 H341
CONECT      C35    4 C34  N35 H351 H352
CONECT      C36    3 C19 H361 H362
CONECT      C37    4 C25 H371 H373 H372
CONECT      C04    4 C03  C05 H042 H041
CONECT      C03    4 C04  C02  O07 H031
CONECT      C05    4 C04  C06 H052 H051
CONECT      C02    4 C03  C01 H022 H021
CONECT      C01    3 C02  C39  O01
CONECT      C39    4 C30  C01 H391 H392
CONECT      O01    1 C01
CONECT      O32    2 C29  C32
CONECT      C38    3 C26 H381 H382
CONECT      N35    3 C35 H353 H354
CONECT      O31    2 C31  C40
CONECT      O34    2 C34 H342
CONECT      O27    2 C23  C27
CONECT      O20    2 C17  C20
CONECT      C06    4 O10  C05  C07 H061
CONECT      C07    4 C06  O07  C08 H071
CONECT      O07    2 C03  C07
CONECT      C08    4 C07  O14  C09 H081
CONECT      O14    2 C14  C08
CONECT      C09    4 C10  O12  C08 H091
CONECT      C40    4 O31 H413 H412 H411
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT      HBN    1 C25
CONECT     H271    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H031    1 C03
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H353    1 N35
CONECT     H354    1 N35
CONECT     H342    1 O34
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H413    1 C40
CONECT     H412    1 C40
CONECT     H411    1 C40
END   
HET    6K9            111
HETNAM     6K9 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32
HETNAM   2 6K9 S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-met
HETNAM   3 6K9 hoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,4
HETNAM   4 6K9 1-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,1
HETNAM   5 6K9 6~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (no
HETNAM   6 6K9 n-preferred name)
FORMUL      6K9    C40 H59 N1 O11

RESIDUE   6KA     45
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   F8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C9     4 C2   N10  H4   H5
CONECT      C11    3 C12  N10  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  N14  N15
CONECT      C16    3 N15  N20  S17
CONECT      C18    3 C21  N19  S17
CONECT      C21    4 C18  C22  N23  H8
CONECT      C22    4 C21  H9   H10  H11
CONECT      C25    3 C26  N24  C28
CONECT      C26    3 C25  C27  H12
CONECT      F8     1 C3
CONECT      CL7    1 C1
CONECT      N10    3 C9   C11  N14
CONECT      N14    2 C13  N10
CONECT      N15    3 C13  C16  H13
CONECT      N20    2 C16  N19
CONECT      N19    2 C18  N20
CONECT      S17    2 C16  C18
CONECT      N23    3 C21  C27  N24
CONECT      C27    3 C26  N23  H14
CONECT      N24    2 C25  N23
CONECT      C28    4 C25  H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 N15
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
END   
HET    6KA             45
HETNAM     6KA N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}
HETNAM   2 6KA -5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiad
HETNAM   3 6KA iazol-2-amine
FORMUL      6KA    C18 H17 Cl1 F1 N7 S1

RESIDUE   6KB     76
CONECT      O18    1 C18
CONECT      C18    3 O18  O19  C17
CONECT      O19    2 C18  H1
CONECT      C17    4 C18  C16  H2   H3
CONECT      C16    4 C17  C15  H4   H5
CONECT      C15    4 C16  O17  H6   H7
CONECT      O17    2 C15  C14
CONECT      C14    4 O17  O14  C13  H8
CONECT      O14    2 C14  C20
CONECT      C13    4 C14  O16  C12  H9
CONECT      O16    2 C13  H10
CONECT      C12    4 C13  O15  C20  H11
CONECT      O15    2 C12  H12
CONECT      C20    4 O14  C12  C19  H13
CONECT      C19    4 C20  O13  H14  H15
CONECT      O13    2 C19  NP
CONECT      NP     4 O13  O12  O11  O3
CONECT      O12    2 NP   H16
CONECT      O11    1 NP
CONECT      O3     2 NP   AP
CONECT      AP     4 O3   O9   O10  O8
CONECT      O9     2 AP   H17
CONECT      O10    1 AP
CONECT      O8     2 AP   C10
CONECT      C10    4 O8   C7   H18  H19
CONECT      C7     4 C10  C9   O6   H20
CONECT      C9     4 C7   O7   C8   H21
CONECT      O7     2 C9   H22
CONECT      O6     2 C7   C6
CONECT      C6     4 O6   C8   N5   H23
CONECT      C8     4 C9   C6   O4   H24
CONECT      O4     2 C8   AP2
CONECT      AP2    4 O4   OP3  OP2  OP1
CONECT      OP3    1 AP2
CONECT      OP2    2 AP2  H25
CONECT      OP1    2 AP2  H26
CONECT      N5     3 C6   C3   C4
CONECT      C3     3 N5   N3   C2
CONECT      N3     2 C3   C5
CONECT      C5     3 N3   N2   H27
CONECT      N2     2 C5   C1
CONECT      C1     3 N2   N1   C2
CONECT      N1     3 C1   H28  H29
CONECT      C2     3 C3   C1   N4
CONECT      N4     2 C2   C4
CONECT      C4     3 N5   N4   H30
CONECT      H1     1 O19
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 O16
CONECT      H11    1 C12
CONECT      H12    1 O15
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 O12
CONECT      H17    1 O9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C7
CONECT      H21    1 C9
CONECT      H22    1 O7
CONECT      H23    1 C6
CONECT      H24    1 C8
CONECT      H25    1 OP2
CONECT      H26    1 OP1
CONECT      H27    1 C5
CONECT      H28    1 N1
CONECT      H29    1 N1
CONECT      H30    1 C4
END   
HET    6KB             76
HETNAM     6KB 4-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5
HETNAM   2 6KB ~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-o
HETNAM   3 6KB xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-pho
HETNAM   4 6KB sphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxybuta
HETNAM   5 6KB noic acid
FORMUL      6KB    C19 H30 N5 O19 P3

RESIDUE   6KC     57
CONECT      C2     3 C3   N1   C9
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   O79  N5
CONECT      C6     3 N1   N5   H1
CONECT      N1     2 C2   C6
CONECT      C8     3 C9   S7   H2
CONECT      C9     3 C2   C8   C18
CONECT      C10    3 C11  C21  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C64  C60
CONECT      O79    1 C4
CONECT      N5     3 C4   C6   H6
CONECT      S7     2 C3   C8
CONECT      C18    3 C9   O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H7
CONECT      C21    3 C10  C14  N20
CONECT      C64    3 C15  C63  H8
CONECT      C63    3 C64  C62  H9
CONECT      C62    3 C63  C61  H10
CONECT      C61    3 C62  C60  H11
CONECT      C60    3 C15  C61  H12
CONECT      C17    3 C12  O16  N22
CONECT      O16    1 C17
CONECT      N22    3 C17  C53  C49
CONECT      C53    4 N22  C52  H13  H14
CONECT      C52    4 C53  N51  H15  H16
CONECT      N51    3 C52  C71  C50
CONECT      C71    4 N51  H18  H19  H20
CONECT      C50    4 N51  C49  H21  H22
CONECT      C49    4 N22  C50  H23  H24
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 N5
CONECT      H7     1 N20
CONECT      H8     1 C64
CONECT      H9     1 C63
CONECT      H10    1 C62
CONECT      H11    1 C61
CONECT      H12    1 C60
CONECT      H13    1 C53
CONECT      H14    1 C53
CONECT      H15    1 C52
CONECT      H16    1 C52
CONECT      H18    1 C71
CONECT      H19    1 C71
CONECT      H20    1 C71
CONECT      H21    1 C50
CONECT      H22    1 C50
CONECT      H23    1 C49
CONECT      H24    1 C49
END   
HET    6KC             57
HETNAM     6KC N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-y
HETNAM   2 6KC l]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxami
HETNAM   3 6KC de
FORMUL      6KC    C25 H23 N5 O3 S1

RESIDUE   6KD     57
CONECT      C1     4 C2   N7   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      C4     4 N3   H5   H6   H7
CONECT      C5     4 C6   N3   H8   H9
CONECT      C6     4 C5   N7   H10  H11
CONECT      N3     3 C2   C4   C5
CONECT      C8     3 C10  O9   N7
CONECT      C10    3 C8   C11  C16
CONECT      C11    3 C10  C19  O12
CONECT      C13    4 C14  C15  O12  H13
CONECT      C14    4 C13  H14  H15  H16
CONECT      C15    4 C13  H17  H18  H19
CONECT      O34    1 C33
CONECT      C33    3 O34  C27  N31
CONECT      C27    3 C33  S26  C28
CONECT      S26    2 C27  C25
CONECT      C25    3 S26  C24  H20
CONECT      N31    3 C33  C30  H21
CONECT      C30    3 N31  N29  H22
CONECT      N29    2 C30  C28
CONECT      C28    3 C27  N29  C24
CONECT      C24    3 C25  C28  C22
CONECT      C22    3 C24  O23  N20
CONECT      O23    1 C22
CONECT      N20    3 C22  C19  H23
CONECT      C19    3 C11  N20  C18
CONECT      O12    2 C11  C13
CONECT      C18    3 C19  C17  H24
CONECT      C17    3 C18  C16  H25
CONECT      C16    3 C10  C17  H26
CONECT      O9     1 C8
CONECT      N7     3 C1   C6   C8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C25
CONECT      H21    1 N31
CONECT      H22    1 C30
CONECT      H23    1 N20
CONECT      H24    1 C18
CONECT      H25    1 C17
CONECT      H26    1 C16
END   
HET    6KD             57
HETNAM     6KD N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl
HETNAM   2 6KD )-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamid
HETNAM   3 6KD e
FORMUL      6KD    C22 H25 N5 O4 S1

RESIDUE   6KE     48
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      O1     1 S1
CONECT      C7     3 C8   O3   N2
CONECT      C10    3 N4   N3   S2
CONECT      C11    3 C12  O4   N3
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C15  N4
CONECT      C8     4 C7   C9   S2   H5
CONECT      C9     4 C8   H6   H7   H8
CONECT      O3     1 C7
CONECT      C14    2 C12  N5
CONECT      O2     1 S1
CONECT      C16    3 C17  C15  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  CL
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C15  H12
CONECT      C15    3 C13  C16  C20
CONECT      CL     1 C18
CONECT      N4     2 C10  C13
CONECT      N5     1 C14
CONECT      O4     1 C11
CONECT      N3     3 C10  C11  H13
CONECT      S2     2 C10  C8
CONECT      N2     3 C4   C7   H14
CONECT      S1     4 C1   O1   O2   N1
CONECT      N1     3 S1   H15  H16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 N3
CONECT      H14    1 N2
CONECT      H15    1 N1
CONECT      H16    1 N1
END   
HET    6KE             48
HETNAM     6KE (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropy
HETNAM   2 6KE rimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
FORMUL      6KE    C20 H16 Cl1 N5 O4 S2

RESIDUE   6KF     94
CONECT      N1     2 C34  N2
CONECT      N3     1 N2
CONECT      C4     4 C5   C34  H2   H3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C5   C9   H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C16  C14  H9
CONECT      C17    3 C22  C18  H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  C39
CONECT      C22    3 C17  C21  H12
CONECT      C24    3 C25  C23  H13
CONECT      C26    3 C25  C27  H14
CONECT      C28    3 C27  C23  H15
CONECT      C25    3 C24  C26  H16
CONECT      C27    3 C26  C28  H17
CONECT      C23    3 C24  C28  C11
CONECT      C11    3 C23  C16  C12
CONECT      C16    3 C15  C11  H18
CONECT      C12    3 C13  C11  H19
CONECT      C14    3 C13  C15  C29
CONECT      C29    4 C14  C30  H20  H21
CONECT      C30    4 C29  N31  C35  H22
CONECT      N31    3 C30  C32  H23
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 N1   C4   C32  H24
CONECT      N2     2 N1   N3
CONECT      C9     3 C8   C10  H25
CONECT      C35    3 C30  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  H26
CONECT      C38    4 N37  C39  C40  H27
CONECT      C39    4 C21  C38  H28  H29
CONECT      C19    3 C20  C18  H30
CONECT      C18    3 C17  C19  H31
CONECT      C40    3 C38  O41  N42
CONECT      O41    1 C40
CONECT      N42    3 C40  C43  H32
CONECT      C43    4 N42  C44  C45  H33
CONECT      C44    4 C43  H34  H35  H36
CONECT      C45    4 C43  O46  C47  H37
CONECT      O46    2 C45  H38
CONECT      C47    4 C45  C48  C49  H39
CONECT      C48    4 C47  H40  H41  H42
CONECT      C49    4 C47  O50  H43  H44
CONECT      O50    2 C49  H45
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C16
CONECT      H19    1 C12
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 N31
CONECT      H24    1 C34
CONECT      H25    1 C9
CONECT      H26    1 N37
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C19
CONECT      H31    1 C18
CONECT      H32    1 N42
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C45
CONECT      H38    1 O46
CONECT      H39    1 C47
CONECT      H40    1 C48
CONECT      H41    1 C48
CONECT      H42    1 C48
CONECT      H43    1 C49
CONECT      H44    1 C49
CONECT      H45    1 O50
END   
HET    6KF             94
HETNAM     6KF (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S
HETNAM   2 6KF ,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-
HETNAM   3 6KF 3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpr
HETNAM   4 6KF opanamide (non-preferred name)
FORMUL      6KF    C39 H44 N6 O5

RESIDUE   6KG    102
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     4 C8   C1   H4   H5
CONECT      C8     4 C7   N9   C12  H6
CONECT      C15    4 C24  N14  C16  H7
CONECT      C17    4 C16  C18  H8   H9
CONECT      C20    4 C21  C19  H10  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C24    3 C15  O25  N26
CONECT      C28    4 C27  C29  H16  H17
CONECT      C2     3 C3   C1   H18
CONECT      C3     3 C4   C2   H19
CONECT      C1     3 C6   C7   C2
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C12    3 C8   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C18    4 C17  C19  C23  H24
CONECT      C19    4 C20  C18  H25  H26
CONECT      C23    4 C22  C18  H27  H28
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H29
CONECT      C27    4 C28  N26  C35  H30
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H31
CONECT      C31    3 C30  C32  H32
CONECT      C32    3 C31  C33  H33
CONECT      C33    3 C32  C34  H34
CONECT      C34    3 C29  C33  H35
CONECT      C35    3 C27  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  H36
CONECT      C38    4 N37  C39  C43  H37
CONECT      C39    4 C38  C40  H38  H39
CONECT      C40    4 C39  C42  C41  H40
CONECT      C42    4 C40  H41  H42  H43
CONECT      C41    4 C40  H44  H45  H46
CONECT      C43    4 C38  O44  C45  H47
CONECT      O44    2 C43  H48
CONECT      C45    4 C43  C48  C46  H49
CONECT      C48    4 C45  H50  H51  H52
CONECT      C46    4 C45  O47  H53  H54
CONECT      O47    2 C46  H55
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H21    1 N14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 N26
CONECT      H30    1 C27
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 N37
CONECT      H37    1 C38
CONECT      H38    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H43    1 C42
CONECT      H44    1 C41
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H47    1 C43
CONECT      H48    1 O44
CONECT      H49    1 C45
CONECT      H50    1 C48
CONECT      H51    1 C48
CONECT      H52    1 C48
CONECT      H53    1 C46
CONECT      H54    1 C46
CONECT      H55    1 O47
END   
HET    6KG            102
HETNAM     6KG Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-
HETNAM   2 6KG 4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-d
HETNAM   3 6KG imethylheptan-4-yl]-L-phenylalaninamide
FORMUL      6KG    C37 H54 N6 O5

RESIDUE   6KH     44
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   F3   C2   H3
CONECT      CAR    4 CAQ  H6   H7   H8
CONECT      CAQ    4 CAR  CAP  H9   H10
CONECT      CAP    4 CAQ  CAO  H11  H12
CONECT      CAO    4 CAP  CAN  H13  H14
CONECT      CAN    4 CAO  CAM  H15  H16
CONECT      CAM    4 CAN  CAL  H17  H18
CONECT      CAL    4 CAM  O1   H19  H20
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      F3     1 C3
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    6KH             44
HETSYN     6KH 3-Fluoro-Heptylmannoside; heptyl 3-fluoro-alpha-D-manno
HETSYN   2 6KH side; heptyl 3-fluoro-D-mannoside; heptyl 3-fluoro-mann
HETSYN   3 6KH oside
HETNAM     6KH heptyl 3-fluoro-alpha-D-mannopyranoside
FORMUL      6KH    C13 H25 F1 O5

RESIDUE   6KI     85
CONECT      C10    3 C11  C13  C25
CONECT      C11    3 C10  C12  C23
CONECT      C13    3 C10  N3   C20
CONECT      C14    3 C8   C12  H1
CONECT      C15    3 C18  C16  C29
CONECT      C18    3 C15  C19  N4
CONECT      C19    3 C18  C3   H2
CONECT      C1     3 C2   C4   C33
CONECT      C2     3 C1   C3   C31
CONECT      C3     3 C19  C2   N1
CONECT      N1     3 C3   C4   CO
CONECT      C4     3 C1   N1   C9
CONECT      C5     3 C6   C8   C21
CONECT      C6     3 C5   C7   C35
CONECT      C7     3 C6   N2   C9
CONECT      N2     3 C7   C8   CO
CONECT      C8     3 C14  C5   N2
CONECT      C9     3 C4   C7   H3
CONECT      C12    3 C11  C14  N3
CONECT      N3     3 C13  C12  CO
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 C16  N4   C20
CONECT      N4     3 C18  C17  CO
CONECT      C20    3 C13  C17  H4
CONECT      C21    4 C5   C22  H5   H6
CONECT      C22    4 C21  H7   H8   H9
CONECT      C23    4 C11  C24  H10  H11
CONECT      C24    4 C23  H12  H13  H14
CONECT      C25    4 C10  C26  H15  H16
CONECT      C26    4 C25  H17  H18  H19
CONECT      C27    4 C16  C28  H20  H21
CONECT      C28    4 C27  H22  H23  H24
CONECT      C29    4 C15  C30  H25  H26
CONECT      C30    4 C29  H27  H28  H29
CONECT      C31    4 C2   C32  H30  H31
CONECT      C32    4 C31  H32  H33  H34
CONECT      C33    4 C1   C34  H35  H36
CONECT      C34    4 C33  H37  H38  H39
CONECT      C35    4 C6   C36  H40  H41
CONECT      C36    4 C35  H42  H43  H44
CONECT      CO     4 N1   N2   N3   N4
CONECT      H1     1 C14
CONECT      H2     1 C19
CONECT      H3     1 C9
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C36
END   
HET    6KI             85
HETNAM     6KI Co-octaethylporphyrin
FORMUL      6KI    C36 H44 Co N4

RESIDUE   6KJ     37
CONECT      OA2    1 C
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   NE   H10
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H11
CONECT      NH1    3 CZ   OH   H12
CONECT      OH     2 NH1  C1
CONECT      C1     4 OH   C4   C3   C2
CONECT      C4     4 C1   H13  H14  H15
CONECT      C3     4 C1   H16  H17  H18
CONECT      C2     4 C1   H19  H20  H21
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 NH2
CONECT      H12    1 NH1
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C2
END   
HET    6KJ             37
HETNAM     6KJ (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
FORMUL      6KJ    C10 H20 N4 O3

RESIDUE   6KK     91
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C16    4 N11  C17  H14  H15
CONECT      C17    4 C16  O18  C19  H16
CONECT      O18    2 C17  H17
CONECT      C19    4 C17  N20  C32  H18
CONECT      N20    3 C19  C21  H19
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H20
CONECT      C25    4 C24  O26  H21  H22
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H23
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H24  H25
CONECT      C30    4 C29  C31  H26  H27
CONECT      C31    4 C24  C27  C30  H28
CONECT      C32    4 C19  C51  H29  H30
CONECT      C51    4 C32  C52  C58  C59
CONECT      C52    4 C51  C53  H31  H32
CONECT      C53    4 C52  C54  C60  H33
CONECT      C54    4 C53  C55  H34  H35
CONECT      C55    4 C54  C56  C59  H36
CONECT      C56    4 C55  C57  H37  H38
CONECT      C57    4 C56  C58  C60  H39
CONECT      C58    4 C51  C57  H40  H41
CONECT      C59    4 C51  C55  H42  H43
CONECT      C60    4 C53  C57  H44  H45
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H46  H47  H48
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 O18
CONECT      H18    1 C19
CONECT      H19    1 N20
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C52
CONECT      H32    1 C52
CONECT      H33    1 C53
CONECT      H34    1 C54
CONECT      H35    1 C54
CONECT      H36    1 C55
CONECT      H37    1 C56
CONECT      H38    1 C56
CONECT      H39    1 C57
CONECT      H40    1 C58
CONECT      H41    1 C58
CONECT      H42    1 C59
CONECT      H43    1 C59
CONECT      H44    1 C60
CONECT      H45    1 C60
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H48    1 C40
END   
HET    6KK             91
HETNAM     6KK (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-
HETNAM   2 6KK hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)a
HETNAM   3 6KK mino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]bu
HETNAM   4 6KK tan-2-yl}carbamate
FORMUL      6KK    C32 H48 N2 O8 S1

RESIDUE   6KL     49
CONECT      C1     3 O1B  C2   O1A
CONECT      O1B    2 C1  HO1B
CONECT      O2     2 C2   CM2
CONECT      C2     4 C1   O2   C3   O6
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   N4   H4
CONECT      O1A    1 C1
CONECT      C11    4 C10 H111 H113 H112
CONECT      C10    3 C11  O10  N5
CONECT      O10    1 C10
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 C4   N5   C6   H5
CONECT      N4     3 C4   CA4  H10
CONECT      CA4    3 N4   OA4  CM4
CONECT      OA4    1 CA4
CONECT      CM4    4 CA4  H11  H12  H13
CONECT      CM2    4 O2   H14  H15  H16
CONECT      O6     2 C2   C6
CONECT      C6     4 C5   O6   C7   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT     HO1B    1 O1B
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H10    1 N4
CONECT      H11    1 CM4
CONECT      H12    1 CM4
CONECT      H13    1 CM4
CONECT      H14    1 CM2
CONECT      H15    1 CM2
CONECT      H16    1 CM2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
END   
HET    6KL             49
HETSYN     6KL methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-al
HETSYN   2 6KL pha-D-galacto-non-2-ulopyranosidonic acid; methyl 4,5-b
HETSYN   3 6KL isacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-no
HETSYN   4 6KL n-2-ulosidonic acid; methyl 4,5-bisacetamido-3,4,5-trid
HETSYN   5 6KL eoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 
HETSYN   6 6KL 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-galacto-non-2
HETSYN   7 6KL -ulosidonic acid
HETNAM     6KL methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-
HETNAM   2 6KL D-galacto-non-2-ulopyranosidonic acid
FORMUL      6KL    C14 H24 N2 O9

RESIDUE   6KM     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      CA1    3 CA2  OA1  SG
CONECT      CA2    4 CA1  CA3  H5   H6
CONECT      CA3    4 CA2  H7   H8   H9
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      OA1    1 CA1
CONECT      CB     4 CA   SG   H11  H12
CONECT      SG     2 CA1  CB
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CA2
CONECT      H6     1 CA2
CONECT      H7     1 CA3
CONECT      H8     1 CA3
CONECT      H9     1 CA3
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    6KM             22
HETNAM     6KM S-propanoyl-L-cysteine
FORMUL      6KM    C6 H11 N1 O3 S1

RESIDUE   6KN     30
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C17  C9
CONECT      C10    3 C9   C11  C18
CONECT      C17    3 C8   C12  C16
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C2   N4   H6
CONECT      N4     2 C5   C3
CONECT      C9     3 C8   C10  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C17  C11  N13
CONECT      N13    3 C12  N15  H9
CONECT      N15    2 N13  C16
CONECT      C16    3 C17  N15  H10
CONECT      C18    4 C10  F19  F20  F21
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 N13
CONECT      H10    1 C16
END   
HET    6KN             30
HETNAM     6KN 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazol
HETNAM   2 6KN e
FORMUL      6KN    C14 H10 F3 N3

RESIDUE   6KO     45
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   O7
CONECT      C8     4 O7   H2   H3   H4
CONECT      C13    4 C12  C14  N17  H5
CONECT      C15    4 C14  C16  H6   H7
CONECT      C20    3 C19  N21  H8
CONECT      C22    3 N21  N23  N26
CONECT      C24    3 N23  N25  H9
CONECT      C9     3 C5   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 C13  O11  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C16    4 C15  N17  H14  H15
CONECT      N17    3 C13  C16  C18
CONECT      C18    3 N17  C19  N26
CONECT      C19    3 C20  C18  H16
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  C24
CONECT      N25    2 C24  N26
CONECT      N26    3 C22  C18  N25
CONECT      C1     3 C6   C2   H17
CONECT      C2     3 C1   C3   H18
CONECT      C3     3 C4   C2   H19
CONECT      O7     2 C6   C8
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C3
END   
HET    6KO             45
HETNAM     6KO [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidi
HETNAM   2 6KO n-2-yl]methyl 2-methoxybenzoate
FORMUL      6KO    C18 H19 N5 O3

RESIDUE   6KP     34
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N5   C9
CONECT      C7     3 N5   N8   H1
CONECT      C10    3 C9   C11  H2
CONECT      N12    3 C13  C11  C25
CONECT      C13    3 N12  C14  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  F22  C23
CONECT      C24    3 C23  C25  H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 N3   C1   C11
CONECT      N5     3 C4   C7   H8
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   C10  N8
CONECT      C11    3 C10  N12  C2
CONECT      C14    3 C13  N15  H10
CONECT      N15    3 C14  N16  H11
CONECT      N16    2 N15  C18
CONECT      C18    3 C13  N16  C19
CONECT      C19    3 C20  C18  C25
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H12
CONECT      C25    3 N12  C24  C19
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N5
CONECT      H10    1 C14
CONECT      H11    1 N15
CONECT      H12    1 C23
END   
HET    6KP             34
HETNAM     6KP 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4
HETNAM   2 6KP -dihydropyrazolo[4,3-b]indole
FORMUL      6KP    C16 H11 F1 N6

RESIDUE   6KQ     92
CONECT      C2     3 C7   O39  C3
CONECT      C4     3 C3   C5   H1
CONECT      C6     3 C7   C5   H2
CONECT      C7     3 C2   C6   H3
CONECT      O10    1 S8
CONECT      N11    3 C16  S8   C42
CONECT      C16    4 N11  C17  H4   H5
CONECT      C17    4 C16  O18  C19  H6
CONECT      O18    2 C17  H7
CONECT      C21    3 N20  O22  O23
CONECT      O28    2 C29  C27
CONECT      C29    4 O28  C30  H8   H9
CONECT      C30    4 C29  C31  H10  H11
CONECT      C31    4 C30  C24  C27  H12
CONECT      C32    4 C19  C51  H13  H14
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H15  H16  H17
CONECT      C3     3 C2   C4   H18
CONECT      C5     3 C4   C6   S8
CONECT      S8     4 O10  N11  C5   O9
CONECT      O9     1 S8
CONECT      C42    4 N11  C48  H19  H20
CONECT      C43    3 C44  C48  H21
CONECT      C44    3 C43  C45  H22
CONECT      C45    3 C44  C46  H23
CONECT      C46    3 C45  C47  H24
CONECT      C47    3 C46  C48  H25
CONECT      C48    3 C42  C43  C47
CONECT      C19    4 C17  C32  N20  H26
CONECT      N20    3 C21  C19  H27
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 C31  O23  C25  H28
CONECT      C25    4 C24  O26  H29  H30
CONECT      O26    2 C25  C27
CONECT      C27    4 O28  C31  O26  H31
CONECT      C51    4 C32  C52  C58  C59
CONECT      C52    4 C51  C53  H32  H33
CONECT      C53    4 C52  C54  C60  H34
CONECT      C54    4 C53  C55  H35  H36
CONECT      C55    4 C54  C56  C59  H37
CONECT      C56    4 C55  C57  H38  H39
CONECT      C57    4 C56  C58  C60  H40
CONECT      C58    4 C51  C57  H41  H42
CONECT      C59    4 C51  C55  H43  H44
CONECT      C60    4 C53  C57  H45  H46
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 O18
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C40
CONECT      H18    1 C3
CONECT      H19    1 C42
CONECT      H20    1 C42
CONECT      H21    1 C43
CONECT      H22    1 C44
CONECT      H23    1 C45
CONECT      H24    1 C46
CONECT      H25    1 C47
CONECT      H26    1 C19
CONECT      H27    1 N20
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C52
CONECT      H33    1 C52
CONECT      H34    1 C53
CONECT      H35    1 C54
CONECT      H36    1 C54
CONECT      H37    1 C55
CONECT      H38    1 C56
CONECT      H39    1 C56
CONECT      H40    1 C57
CONECT      H41    1 C58
CONECT      H42    1 C58
CONECT      H43    1 C59
CONECT      H44    1 C59
CONECT      H45    1 C60
CONECT      H46    1 C60
END   
HET    6KQ             92
HETNAM     6KQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-
HETNAM   2 6KQ {benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(
HETNAM   3 6KQ 3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}c
HETNAM   4 6KQ arbamate
FORMUL      6KQ    C35 H46 N2 O8 S1

RESIDUE   6KR     94
CONECT      O10    1 S8
CONECT      C12    4 C13  N11  H1   H2
CONECT      C13    4 C12  C14  C15  H3
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    4 C13  H7   H8   H9
CONECT      C16    4 C17  N11  H10  H11
CONECT      C17    4 C16  C19  O18  H12
CONECT      C19    4 C17  N20  C32  H13
CONECT      C21    3 N20  O22  O23
CONECT      C24    4 C25  O23  C31  H14
CONECT      C25    4 C24  O26  H15  H16
CONECT      O28    2 C27  C29
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H17
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H19
CONECT      C7     3 C2   C6   H20
CONECT      S8     4 O10  C5   O9   N11
CONECT      O9     1 S8
CONECT      N11    3 C12  C16  S8
CONECT      O18    2 C17  H21
CONECT      N20    3 C19  C21  H22
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      O26    2 C25  C27
CONECT      C27    4 O28  O26  C31  H23
CONECT      C29    4 O28  C30  H24  H25
CONECT      C30    4 C29  C41  H26  H27
CONECT      C41    4 C30  C31  H28  H29
CONECT      C31    4 C24  C27  C41  H30
CONECT      C32    4 C19  C51  H31  H32
CONECT      C51    4 C32  C52  C58  C59
CONECT      C52    4 C51  C53  H33  H34
CONECT      C53    4 C52  C54  C60  H35
CONECT      C54    4 C53  C55  H36  H37
CONECT      C55    4 C54  C56  C59  H38
CONECT      C56    4 C55  C57  H39  H40
CONECT      C57    4 C56  C58  C60  H41
CONECT      C58    4 C51  C57  H42  H43
CONECT      C59    4 C51  C55  H44  H45
CONECT      C60    4 C53  C57  H46  H47
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H48  H49  H50
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C3
CONECT      H18    1 C4
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 O18
CONECT      H22    1 N20
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C41
CONECT      H29    1 C41
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C52
CONECT      H34    1 C52
CONECT      H35    1 C53
CONECT      H36    1 C54
CONECT      H37    1 C54
CONECT      H38    1 C55
CONECT      H39    1 C56
CONECT      H40    1 C56
CONECT      H41    1 C57
CONECT      H42    1 C58
CONECT      H43    1 C58
CONECT      H44    1 C59
CONECT      H45    1 C59
CONECT      H46    1 C60
CONECT      H47    1 C60
CONECT      H48    1 C40
CONECT      H49    1 C40
CONECT      H50    1 C40
END   
HET    6KR             94
HETNAM     6KR (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R
HETNAM   2 6KR )-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylprop
HETNAM   3 6KR yl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-y
HETNAM   4 6KR l]butan-2-yl}carbamate
FORMUL      6KR    C33 H50 N2 O8 S1

RESIDUE   6KS     44
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   C2   O3   H3
CONECT      CAR    4 CAQ  H6   H7   H8
CONECT      CAQ    4 CAR  CAP  H9   H10
CONECT      CAP    4 CAQ  CAO  H11  H12
CONECT      CAO    4 CAP  CAN  H13  H14
CONECT      CAN    4 CAO  CAM  H15  H16
CONECT      CAM    4 CAN  CAL  H17  H18
CONECT      CAL    4 CAM  O1   H19  H20
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C5   C1
CONECT      C2     4 C3   C1   F2   H2
CONECT      F2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    6KS             44
HETSYN     6KS 2-Fluoro-Heptylmannoside; heptyl 2-fluoro-alpha-D-manno
HETSYN   2 6KS side; heptyl 2-fluoro-D-mannoside; heptyl 2-fluoro-mann
HETSYN   3 6KS oside
HETNAM     6KS heptyl 2-fluoro-alpha-D-mannopyranoside
FORMUL      6KS    C13 H25 F1 O5

RESIDUE   6KT     20
CONECT      C4     3 C6   C2   H15
CONECT      C5     3 C6   C3   H16
CONECT      C6     3 C4   C5   C10
CONECT      C8     3 N12  N7   S9
CONECT      C10    3 C6   O11  N13
CONECT      N12    3 C8   H18  H17
CONECT      C1     3 C2   C3   N7
CONECT      C2     3 C4   C1   S9
CONECT      C3     3 C5   C1   H14
CONECT      N7     2 C8   C1
CONECT      S9     2 C8   C2
CONECT      O11    1 C10
CONECT      N13    3 C10  H19  H20
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H18    1 N12
CONECT      H17    1 N12
CONECT      H14    1 C3
CONECT      H19    1 N13
CONECT      H20    1 N13
END   
HET    6KT             20
HETNAM     6KT 2-amino-1,3-benzothiazole-6-carboxamide
FORMUL      6KT    C8 H7 N3 O1 S1

RESIDUE   6KU     44
CONECT      C4     4 C5   C3   H4   H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   O3   C2   H3
CONECT      CAR    4 CAQ  HAR  HAS  HAT
CONECT      CAQ    4 CAR  CAP  HAQ  HAU
CONECT      CAP    4 CAQ  CAO  HAV  HAP
CONECT      CAO    4 CAP  CAN  HAO  HAW
CONECT      CAN    4 CAO  CAM  HAX  HAN
CONECT      CAM    4 CAN  CAL  HAM  HAY
CONECT      CAL    4 CAM  O1   HAZ  HAL
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H4     1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      HAR    1 CAR
CONECT      HAS    1 CAR
CONECT      HAT    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAQ
CONECT      HAV    1 CAP
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAW    1 CAO
CONECT      HAX    1 CAN
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAY    1 CAM
CONECT      HAZ    1 CAL
CONECT      HAL    1 CAL
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    6KU             44
HETSYN     6KU 4-Deoxy-Heptylmannoside; heptyl 4-deoxy-4-deoxy-alpha-D
HETSYN   2 6KU -mannoside; heptyl 4-deoxy-4-deoxy-D-mannoside; heptyl

HETSYN   3 6KU 4-deoxy-4-deoxy-mannoside
HETNAM     6KU heptyl 4-deoxy-4-deoxy-alpha-D-mannopyranoside
FORMUL      6KU    C13 H26 O5

RESIDUE   6KV     48
CONECT      N1     1 C3
CONECT      C3     2 N1   C2
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   N   H11C H12C
CONECT      N      3 C1   C    C4
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C4     3 N    C9   N2
CONECT      C9     3 C4   S    C6
CONECT      S      2 C9   C8
CONECT      C8     3 S    C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C9   C7   N3
CONECT      N3     2 C6   C5
CONECT      C5     3 N3   N2   N4
CONECT      N2     2 C4   C5
CONECT      N4     3 C5   C10  C11
CONECT      C10    4 N4  H101 H102 H103
CONECT      C11    4 N4   C16  C12  H11
CONECT      C16    4 C11  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C14  C13
CONECT      C14    4 N5  H141 H142 H143
CONECT      C13    4 N5   C12 H131 H132
CONECT      C12    4 C11  C13 H121 H122
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    6KV             48
HETNAM     6KV 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thie
HETNAM   2 6KV no[3,2-d]pyrimidin-4-yl]amino]propanenitrile
FORMUL      6KV    C17 H24 N6 S1

RESIDUE   6KW     44
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   C2   H3   H6
CONECT      CAR    4 CAQ  H7   H8   H9
CONECT      CAQ    4 CAR  CAP  H10  H11
CONECT      CAP    4 CAQ  CAO  H12  H13
CONECT      CAO    4 CAP  CAN  H14  H15
CONECT      CAN    4 CAO  CAM  H16  H17
CONECT      CAM    4 CAN  CAL  H18  H19
CONECT      CAL    4 CAM  O1   H20  H21
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H6     1 C3
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    6KW             44
HETSYN     6KW 3-Deoxy-Heptylmannoside; heptyl 3-deoxy-alpha-D-mannosi
HETSYN   2 6KW de; heptyl 3-deoxy-D-mannoside; heptyl 3-deoxy-mannosid
HETSYN   3 6KW e
HETNAM     6KW heptyl 3-deoxy-alpha-D-mannopyranoside
FORMUL      6KW    C13 H26 O5

RESIDUE   6KX     27
CONECT      C10    3 C03  O11  H1
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C10  C02  C04
CONECT      C04    4 C03  C05  C08  C09
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C02  C06  H12  H13
CONECT      C08    4 C04  H14  H15  H16
CONECT      C09    4 C04  H17  H18  H19
CONECT      O11    1 C10
CONECT      H1     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
END   
HET    6KX             27
HETNAM     6KX beta-cyclocitral
FORMUL      6KX    C10 H16 O1

RESIDUE   6KY     26
CONECT      N      3 CA   CN1  CN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  H1
CONECT      CG     4 CB   SE   HG1  H2
CONECT      SE     2 CG   CE
CONECT      CE     4 SE   H3   H4   H5
CONECT      CN1    4 N    H6   H7   H8
CONECT      CN2    4 N    H9   H10  H11
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HG1    1 CG
CONECT      OXT    2 C    HXT
CONECT      H1     1 CB
CONECT      H2     1 CG
CONECT      H3     1 CE
CONECT      H4     1 CE
CONECT      H5     1 CE
CONECT      H6     1 CN1
CONECT      H7     1 CN1
CONECT      H8     1 CN1
CONECT      H9     1 CN2
CONECT      H10    1 CN2
CONECT      H11    1 CN2
CONECT      HXT    1 OXT
END   
HET    6KY             26
HETNAM     6KY (2S)-2-(dimethylamino)-4-(methylselanyl)butanoic acid
FORMUL      6KY    C7 H15 N1 O2 Se1

RESIDUE   6KZ     66
CONECT      C3     4 C2   N4  H31C H32C
CONECT      C2     4 C3   O1  H21C H22C
CONECT      O1     2 C2   C6
CONECT      C6     4 O1   C5  H61C H62C
CONECT      C5     4 C6   N4  H51C H52C
CONECT      N4     3 C3   C5   C7
CONECT      C7     3 N4   O28  N8
CONECT      O28    1 C7
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C27  C10  H9
CONECT      C27    4 C9   C31 H271 H272
CONECT      C31    4 C27  C33  C32  H31
CONECT      C33    4 C31 H331 H332 H333
CONECT      C32    4 C31 H321 H322 H323
CONECT      C10    3 C9   O29  N11
CONECT      O29    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  O30  C16  H15
CONECT      O30    2 C15  H30
CONECT      C16    3 C15  N20  N17
CONECT      N20    2 C16  C19
CONECT      N17    2 C16  O18
CONECT      O18    2 N17  C19
CONECT      C19    3 N20  O18  C21
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H15    1 C15
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H30    1 O30
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    6KZ             66
HETNAM     6KZ N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl
HETNAM   2 6KZ -1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pent
HETNAM   3 6KZ an-2-yl]morpholine-4-carboxamide
FORMUL      6KZ    C23 H33 N5 O5

RESIDUE   6L0     88
CONECT      CBA    4 CAX  CBM  H1   H2
CONECT      CAX    4 CBA  CBJ  H3   H4
CONECT      CBJ    3 CAX  OAC  NBG
CONECT      OAC    1 CBJ
CONECT      NBG    3 CBJ  CAU  H5
CONECT      CAU    4 NBG  CAO  H6   H7
CONECT      CAO    4 CAU  CAL  H8   H9
CONECT      CAL    4 CAO  CAR  H10  H11
CONECT      CAR    4 CAL  CBC  H12  H13
CONECT      CBC    4 CAR  NBO  H14  H15
CONECT      NBO    3 CBC  OAH  CBL
CONECT      OAH    2 NBO  H16
CONECT      CBL    3 NBO  OAE  CAZ
CONECT      OAE    1 CBL
CONECT      CAZ    4 CBL  CAW  H17  H18
CONECT      CAW    4 CAZ  CBH  H19  H20
CONECT      OAA    1 CBH
CONECT      CBH    3 CAW  OAA  NBE
CONECT      NBE    3 CBH  CAS  H21
CONECT      CAS    4 NBE  CAM  H22  H23
CONECT      CAM    4 CAS  CAJ  H24  H25
CONECT      CAJ    3 CAM  CAP  H26
CONECT      CAP    3 CAJ  CBB  H27
CONECT      CBB    4 CAP  NBN  H28  H29
CONECT      NBN    3 CBB  OAG  CBK
CONECT      OAG    2 NBN  H30
CONECT      CBK    3 NBN  OAD  CAY
CONECT      OAD    1 CBK
CONECT      CAY    4 CBK  CAV  H31  H32
CONECT      CAV    4 CAY  CBI  H33  H34
CONECT      CBI    3 CAV  OAB  NBF
CONECT      OAB    1 CBI
CONECT      NBF    3 CBI  CAT  H35
CONECT      CAT    4 NBF  CAN  H36  H37
CONECT      CAN    4 CAT  CAK  H38  H39
CONECT      CAK    4 CAN  CAQ  H40  H41
CONECT      CAQ    4 CAK  CBD  H42  H43
CONECT      CBD    4 CAQ  NBP  H44  H45
CONECT      NBP    3 CBD  CBM  OAI
CONECT      CBM    3 CBA  NBP  OAF
CONECT      OAF    1 CBM
CONECT      OAI    2 NBP  H46
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CAX
CONECT      H4     1 CAX
CONECT      H5     1 NBG
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H16    1 OAH
CONECT      H17    1 CAZ
CONECT      H18    1 CAZ
CONECT      H19    1 CAW
CONECT      H20    1 CAW
CONECT      H21    1 NBE
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAJ
CONECT      H27    1 CAP
CONECT      H28    1 CBB
CONECT      H29    1 CBB
CONECT      H30    1 OAG
CONECT      H31    1 CAY
CONECT      H32    1 CAY
CONECT      H33    1 CAV
CONECT      H34    1 CAV
CONECT      H35    1 NBF
CONECT      H36    1 CAT
CONECT      H37    1 CAT
CONECT      H38    1 CAN
CONECT      H39    1 CAN
CONECT      H40    1 CAK
CONECT      H41    1 CAK
CONECT      H42    1 CAQ
CONECT      H43    1 CAQ
CONECT      H44    1 CBD
CONECT      H45    1 CBD
CONECT      H46    1 OAI
END   
HET    6L0             88
HETNAM     6L0 (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotri
HETNAM   2 6L0 triacont-8-ene-2,5,13,16,24,27-hexone
FORMUL      6L0    C27 H46 N6 O9

RESIDUE   6L1     50
CONECT      C1     3 C2   N2   N4
CONECT      C2     3 C1   C3   N5
CONECT      C3     3 C2   N1   N6
CONECT      C4     3 N4   N5   H1
CONECT      N1     2 C3   C14
CONECT      N2     2 C1   C14
CONECT      C5     4 C6   H2   H3   H4
CONECT      C6     4 C5   N3   C7   H5
CONECT      N3     3 C6   H6   H7
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   H11
CONECT      O5     2 P1   C9
CONECT      C9     4 O5   C10  H12  H13
CONECT      C10    4 C9   O6   C11  H14
CONECT      O6     2 C10  C13
CONECT      C11    4 C10  O7   C12  H15
CONECT      O7     2 C11  H16
CONECT      C12    4 C11  O8   C13  H17
CONECT      O8     2 C12  H18
CONECT      C13    4 O6   C12  N4   H19
CONECT      N4     3 C1   C4   C13
CONECT      N5     2 C2   C4
CONECT      C14    3 N1   N2   H20
CONECT      N6     3 C3   H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H9     1 C7
CONECT      H10    1 C7
xxCONECT      H11    1 O4
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 O7
CONECT      H17    1 C12
CONECT      H18    1 O8
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 N6
CONECT      H22    1 N6
END   
HET    6L1             50
HETNAM     6L1 5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphory
HETNAM   2 6L1 l]adenosine
FORMUL      6L1    C14 H21 N6 O8 P1

RESIDUE   6L2     60
CONECT      C8     4 O2   H1   H2   H3
CONECT      O2     2 C8   C5
CONECT      C5     4 O2   C6   C4   H4
CONECT      C6     4 C5   C1   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 C3   C1   H11  H12
CONECT      C1     4 C6   C2   S1   H13
CONECT      S1     4 C1   O1   O4   N5
CONECT      O1     1 S1
CONECT      O4     1 S1
CONECT      N5     3 S1   C7   H14
CONECT      C7     3 N5   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H15
CONECT      C10    3 C9   O3   C11
CONECT      O3     2 C10  C20
CONECT      C20    4 O3   H16  H17  H18
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C11  O5   C13
CONECT      O5     2 C12  C15
CONECT      C15    4 O5   H20  H21  H22
CONECT      C13    3 C14  C12  C16
CONECT      C16    3 C13  S20  C17
CONECT      S20    2 C16  C19
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  H24
CONECT      C19    3 S20  C18  C21
CONECT      C21    2 C19  C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  O24  H25  H26
CONECT      O24    2 C23  H27
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 N5
CONECT      H15    1 C14
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C11
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 O24
END   
HET    6L2             60
HETNAM     6L2 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimeth
HETNAM   2 6L2 oxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide
FORMUL      6L2    C23 H27 N1 O7 S2

RESIDUE   6L3     27
CONECT      C      4 H1   H2   H3   C1
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C3   H6   H7   H8
CONECT      C8     4 C5   H9   H10  H11
CONECT      C9     3 C2   O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   C11
CONECT      C11    4 O1   H12  H13  H14
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
END   
HET    6L3             27
HETNAM     6L3 methyl 2,4,6-trimethylbenzoate
FORMUL      6L3    C11 H14 O2

RESIDUE   6L4     41
CONECT      C10    4 N09  H1   H2   H3
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C16  N22
CONECT      C24    3 C23  C25  H6
CONECT     CL01    1 C02
CONECT      C02    3CL01  C03  C14
CONECT      C03    3 C02  N04  H8
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  N13
CONECT      N06    3 C05  C07  H9
CONECT      C07    3 N06  C08  C12
CONECT      C08    3 C07  N09  H10
CONECT      N09    3 C10  C08  N11
CONECT      N11    2 N09  C12
CONECT      C12    3 C07  N11  H11
CONECT      N13    2 C05  C14
CONECT      C14    3 C02  N13  O15
CONECT      O15    2 C14  C16
CONECT      C16    3 C17  C21  O15
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C20  C18  H13
CONECT      N22    3 C21  C23  H14
CONECT      C23    3 C24  N22  O26
CONECT      C25    3 C24  H15  H16
CONECT      O26    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H8     1 C03
CONECT      H9     1 N06
CONECT      H10    1 C08
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 N22
CONECT      H15    1 C25
CONECT      H16    1 C25
END   
HET    6L4             41
HETSYN     6L4 N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyri
HETSYN   2 6L4 midin-4-yl)oxy)phenyl)acrylamide
HETNAM     6L4 ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyr
HETNAM   2 6L4 imidin-4-yl]oxyphenyl]prop-2-enamide
FORMUL      6L4    C17 H15 Cl1 N6 O2

RESIDUE   6L5     64
CONECT      N1     2 C    C3
CONECT      C2     3 N2   C1   N
CONECT      N3     3 C4   C5   C
CONECT      C4     3 N3   N4   H1
CONECT      C5     4 N3   C6   O    H2
CONECT      C6     4 C5   C7   O15  H3
CONECT      C8     4 C7   C9   O    H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C14    4 C15  C13  H9   H10
CONECT      C15    3 C14  O13  N6
CONECT      C16    4 C17  N6   C52  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    3 C17  O11  O2
CONECT      C7     4 C6   C8   O14  H15
CONECT      N2     3 C2   H16  H17
CONECT      C9     3 C8   N5   O1
CONECT      C10    4 C11  N5   H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      N4     2 C4   C1
CONECT      O13    1 C15
CONECT      N5     3 C9   C10  H22
CONECT      O1     1 C9
CONECT      O      2 C5   C8
CONECT      O14    2 C7   H23
CONECT      O15    2 C6   H24
CONECT      C1     3 C2   N4   C
CONECT      C      3 N1   N3   C1
CONECT      C3     3 N1   N    H25
CONECT      N      2 C2   C3
CONECT      N6     3 C15  C16  H26
CONECT      C52    3 C16  N21  O12
CONECT      N21    3 C52  H27  H28
CONECT      O12    1 C52
CONECT      O11    1 C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H15    1 C7
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N5
CONECT      H23    1 O14
CONECT      H24    1 O15
CONECT      H25    1 C3
CONECT      H26    1 N6
CONECT      H27    1 N21
CONECT      H28    1 N21
CONECT      O2     2 C18  H14
CONECT      H14    1 O2
END   
HET    6L5             64
HETNAM     6L5 (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin
HETNAM   2 6L5 -9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino
HETNAM   3 6L5 )hexanoyl]amino}-4-oxobutanoic acid (non-preferred name
HETNAM   4 6L5 )
FORMUL      6L5    C20 H28 N8 O8

RESIDUE   6L6     24
CONECT      C3     3 C4   O1   C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   O8
CONECT      C10    4 S2   H4   H5   H6
CONECT      O1     2 C3   H11
CONECT      C1     3 C2   S1   S2
CONECT      C2     3 C3   C1   H7
CONECT      C9     3 C4   C8   H9
CONECT      S1     1 C1
CONECT      S2     2 C10  C1
CONECT      O8     2 C8   H10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C2
CONECT      H9     1 C9
CONECT      H10    1 O8
CONECT      H11    1 O1
END   
HET    6L6             24
HETNAM     6L6 methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dit
HETNAM   2 6L6 hioate)
FORMUL      6L6    C10 H10 O2 S2

RESIDUE   6L7     58
CONECT      C1     3 C2   N2   N4
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   N3   N5
CONECT      C4     3 N3   N4   HC4
CONECT      C5     3 N1   N2   HC5
CONECT      C6     4 C7   N2   O1   HC6
CONECT      C7     4 C6   C8   O3   HC7
CONECT      N1     2 C2   C5
CONECT      N2     3 C1   C5   C6
CONECT      N3     2 C3   C4
CONECT      C8     4 C7   C9   O2   HC8
CONECT      N4     2 C1   C4
CONECT      N5     3 C3  HN5A HN5B
CONECT      C9     4 C8   C10  O1   HC9
CONECT      C10    4 C9   N6  H10B H10A
CONECT      O1     2 C6   C9
CONECT      O2     2 C8   HO2
CONECT      O3     2 C7   HO3
CONECT      N6     4 C10  C11  C13  HN6
CONECT      C11    4 N6   C12 H11B H11A
CONECT      C12    4 C11  N7  H12B H12A
CONECT      N7     4 C12 HN7C HN7B HN7A
CONECT      C13    4 N6   C14 H13B H13A
CONECT      C14    4 C13  C15 H14A H14B
CONECT      C15    4 C14  C16  N8  HC15
CONECT      C16    3 C15  O4   O5
CONECT      O4     2 C16  H1
CONECT      O5     1 C16
CONECT      N8     4 C15 HN8B HN8C HN8A
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     HN5A    1 N5
CONECT     HN5B    1 N5
CONECT      HC9    1 C9
CONECT     H10B    1 C10
CONECT     H10A    1 C10
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN6    1 N6
CONECT     H11B    1 C11
CONECT     H11A    1 C11
CONECT     H12B    1 C12
CONECT     H12A    1 C12
CONECT     HN7C    1 N7
CONECT     HN7B    1 N7
CONECT     HN7A    1 N7
CONECT     H13B    1 C13
CONECT     H13A    1 C13
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HC15    1 C15
CONECT      H1     1 O4
CONECT     HN8B    1 N8
CONECT     HN8C    1 N8
CONECT     HN8A    1 N8
END   
HET    6L7             58
HETNAM     6L7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 6L7 s(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S
HETNAM   3 6L7 })-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
FORMUL      6L7    C16 H29 N8 O5 3+

RESIDUE   6L8     42
CONECT      C9     3 C10  C8   H1
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C6   H2
CONECT      C6     3 C11  C7   C5
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C9   C7   C12
CONECT      C12    4 C8   F6   F5   F4
CONECT      C13    4 C10  F2   F1   F3
CONECT      F2     1 C13
CONECT      F1     1 C13
CONECT      F3     1 C13
CONECT      F6     1 C12
CONECT      F5     1 C12
CONECT      F4     1 C12
CONECT      C5     3 C6   N3   N4
CONECT      N3     2 C5   C4
CONECT      C4     3 N3   N2   H4
CONECT      N2     3 C4   N4   C3
CONECT      N4     2 C5   N2
CONECT      C3     4 N2   C2   H5   H6
CONECT      C2     4 C3   C1'  C1   H7
CONECT      C1'    3 C2   C4'  C2'
CONECT      C4'    3 C1'  N2'  H8
CONECT      N2'    2 C4'  C3'
CONECT      C3'    3 N2'  N1'  H9
CONECT      N1'    2 C3'  C2'
CONECT      C2'    3 C1'  N1'  H10
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   H11  H12
CONECT      H1     1 C9
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C4'
CONECT      H9     1 C3'
CONECT      H10    1 C2'
CONECT      H11    1 N1
CONECT      H12    1 N1
END   
HET    6L8             42
HETNAM     6L8 (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-tri
HETNAM   2 6L8 azol-1-yl}-2-(pyrimidin-5-yl)propanamide
FORMUL      6L8    C17 H12 F6 N6 O1

RESIDUE   6L9     23
CONECT      O2     2 CD1  H1
CONECT      CD1    3 O2   O3   CG
CONECT      O3     1 CD1
CONECT      CG     4 CD1  CD2  CB   H2
CONECT      CD2    3 CG   O4   O5
CONECT      O4     1 CD2
CONECT      O5     2 CD2  H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   N    C    H6
CONECT      N      3 CA   H7   H8
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    H10  H11
CONECT      H1     1 O2
CONECT      H2     1 CG
CONECT      H3     1 O5
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 N1
CONECT      H11    1 N1
END   
HET    6L9             23
HETNAM     6L9 [(2S)-2,3-diamino-3-oxopropyl]propanedioic acid
FORMUL      6L9    C6 H10 N2 O5

RESIDUE   6LA     40
CONECT      C8     4 C7   H1   H2   H3
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   H4
CONECT      C2     4 N2   C3   C1   H5
CONECT      C3     4 C2   O3   C4   H6
CONECT      O3     2 C3   H7
CONECT      C4     4 C3   O4   C5   H8
CONECT      O4     2 C4   CAB
CONECT      CAB    4 O4   CAK  CAL  O6
CONECT      CAK    4 CAB  H9   H10  H11
CONECT      CAL    3 CAB  OAN  OAM
CONECT      OAN    1 CAL
CONECT      OAM    2 CAL  H12
CONECT      O6     2 CAB  C6
CONECT      C6     4 O6   C5   H13  H14
CONECT      C5     4 C4   C6   O5   H15
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H16
CONECT      O1     2 C1   CAU
CONECT      CAU    4 O1   H17  H18  H19
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C4
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 OAM
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 C1
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAU
END   
HET    6LA             40
HETNAM     6LA methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]
HETNAM   2 6LA -2-deoxy-beta-D-mannopyranoside
FORMUL      6LA    C12 H19 N1 O8

RESIDUE   6LB     21
CONECT      C8     4 C7   H1   H2   H3
CONECT      C7     4 C8   N4   H4   H5
CONECT      N4     3 C7   C3   C5
CONECT      C3     4 N4   C2   H7   H8
CONECT      C2     4 C3   O1   H9   H10
CONECT      C5     4 N4   C6   H11  H12
CONECT      C6     4 C5   O1   H13  H14
CONECT      O1     2 C2   C6
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
END   
HET    6LB             21
HETNAM     6LB 4-ethylmorpholine
FORMUL      6LB    C6 H13 N1 O1

RESIDUE   6LC     42
CONECT      C6'    3 C5'  C7'  H1
CONECT      C5'    3 C6'  C4'  H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H9
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H10  H11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C7'    4 C6'  N8'  H13  H14
CONECT      N8'    3 C7'  C9'  H15
CONECT      C9'    3 N8'  N10  N11
CONECT      N10    2 C9'  H16
CONECT      N11    3 C9'  H17  H18
CONECT      H1     1 C6'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C8
CONECT      H10    1 N6
CONECT      H11    1 N6
CONECT      H12    1 C2
CONECT      H13    1 C7'
CONECT      H14    1 C7'
CONECT      H15    1 N8'
CONECT      H16    1 N10
CONECT      H17    1 N11
CONECT      H18    1 N11
END   
HET    6LC             42
HETNAM     6LC 9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-he
HETNAM   2 6LC pt-5-enofuranosyl]-9H-purin-6-amine
FORMUL      6LC    C13 H18 N8 O3

RESIDUE   6LD     53
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   H1
CONECT      C11    3 C13  C7   C8
CONECT      C12    3 C9   C10  H2
CONECT      C13    4 C11  C14  H3   H4
CONECT      C14    4 C13  C16  N15  H5
CONECT      C16    4 C14  C18  H6   H7
CONECT      C17    3 C19  N15  O20
CONECT      C18    4 C16  C21  C22  H8
CONECT      C19    4 C17  C23  H9   H10
CONECT      C21    3 C18  O24  O25
CONECT      C22    4 C18  H11  H12  H13
CONECT      C23    4 C19  C26  H14  H15
CONECT      C26    3 C23  O27  O28
CONECT      C4     3 C1   C8   H16
CONECT      C5     3 C2   C9   H17
CONECT      C6     3 C2   C10  H18
CONECT      C7     3 C3   C11  H19
CONECT      C8     3 C11  C4   H20
CONECT      C9     3 C12  C5   H21
CONECT      C10    3 C12  C6   H22
CONECT      N15    3 C14  C17  H23
CONECT      O20    1 C17
CONECT      O24    2 C21  H24
CONECT      O25    1 C21
CONECT      O27    2 C26  H25
CONECT      O28    1 C26
CONECT      H1     1 C3
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 N15
CONECT      H24    1 O24
CONECT      H25    1 O27
END   
HET    6LD             53
HETSYN     6LD LBQ657
HETNAM     6LD Sacubitrilat
FORMUL      6LD    C22 H25 N1 O5

RESIDUE   6LE     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      CL     1 C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   O    C    H5
CONECT      O      2 C1   H6
CONECT      C      4 C1   N    H7   H8
CONECT      N      3 C    H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 O
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N
CONECT      H10    1 N
END   
HET    6LE             21
HETNAM     6LE (1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol
FORMUL      6LE    C8 H10 Cl1 N1 O1

RESIDUE   6LF     49
CONECT      CAJ    3 CAL  CAN  CAO
CONECT      CAK    4 CAP  CAS  OAC  H1
CONECT      CAL    3 CAJ  CAQ  NAE
CONECT      CAM    3 CAO  CAR  OAC
CONECT      CAN    3 CAJ  CAT  NAF
CONECT      CAO    3 CAJ  CAM  H2
CONECT      CAP    3 CAK  CAY  CAZ
CONECT      CAQ    3 CAL  CAR  H3
CONECT      CAR    3 CAM  CAQ  H4
CONECT      CAS    4 CAK  H5   H6   H7
CONECT      CAT    3 CAN  CAV  H8
CONECT      CAU    3 CAV  CAX  CBA
CONECT      CAV    3 CAT  CAU  H10
CONECT      CAW    4 NAG  CBB  H12  H13
CONECT      CAX    3 CAU  NAG  H14
CONECT      CAY    3 CAP  CBC  CL1
CONECT      CAZ    3 CAP  CBD  CL2
CONECT      NAE    3 CAL  NAF  H15
CONECT      NAF    2 CAN  NAE
CONECT      NAG    3 CAW  CAX  NAH
CONECT      NAH    2 NAG  CBA
CONECT      NAI    2 CBC  CBD
CONECT      OAC    2 CAK  CAM
CONECT      OAD    2 CBB  H9
CONECT      CBA    3 CAU  NAH  H16
CONECT      CBB    4 CAW  OAD  H17  H11
CONECT      CBC    3 CAY  NAI  H18
CONECT      CBD    3 CAZ  NAI  H19
CONECT      CL1    1 CAY
CONECT      CL2    1 CAZ
CONECT      H1     1 CAK
CONECT      H2     1 CAO
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAT
CONECT      H10    1 CAV
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAX
CONECT      H15    1 NAE
CONECT      H16    1 CBA
CONECT      H17    1 CBB
CONECT      H18    1 CBC
CONECT      H19    1 CBD
CONECT      H9     1 OAD
CONECT      H11    1 CBB
END   
HET    6LF             49
HETSYN     6LF LY2874455
HETNAM     6LF 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]et
HETNAM   2 6LF hoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol
FORMUL      6LF    C21 H19 Cl2 N5 O2

RESIDUE   6LG     57
CONECT      C10    3 C26  O09  C11
CONECT      C13    4 C12  O14  C23 H131
CONECT      C17    4 N16  C18 H172 H171
CONECT      C20    4 C21  N19 H202 H201
CONECT      C21    4 C20  N19 H211 H212
CONECT      C24    3 C12  C25 H241
CONECT      C26    3 C10  C25  N27
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C06
CONECT      N03    3 C02  C04  C05
CONECT      C04    4 N03 H041 H043 H042
CONECT      C05    4 N03 H053 H051 H052
CONECT      C06    3 C02  C07  C32
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  O09  C30
CONECT      O09    2 C10  C08
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C24  C11
CONECT      O14    2 C13  P15
CONECT      P15    4 O14  N16  N19  O22
CONECT      N16    3 C17  P15  C18
CONECT      C18    4 C17  N16 H182 H181
CONECT      N19    3 C20  C21  P15
CONECT      O22    1 P15
CONECT      C23    4 C13 H231 H232 H233
CONECT      C25    3 C24  C26 H251
CONECT      N27    3 C26  O28  O29
CONECT      O28    1 N27
CONECT      O29    1 N27
CONECT      C30    3 C08  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C06  C31 H321
CONECT     H131    1 C13
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H041    1 C04
CONECT     H043    1 C04
CONECT     H042    1 C04
CONECT     H053    1 C05
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    6LG             57
HETNAM     6LG (1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}
HETNAM   2 6LG ethyl bis[(aziridin-1-yl)]phosphinate
FORMUL      6LG    C21 H25 N4 O6 P1

RESIDUE   6LH     22
CONECT      S1     4 N2   O5   O6   C14
CONECT      N1     3 C10  H1   H2
CONECT      C10    4 N1   C11  H4   H5
CONECT      C11    3 C10  C12  C16
CONECT      N2     3 S1   H6   H7
CONECT      O5     1 S1
CONECT      C12    3 C11  C13  H8
CONECT      O6     1 S1
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 S1   C13  C15
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
END   
HET    6LH             22
HETNAM     6LH 4-(aminomethyl)benzene-1-sulfonamide
FORMUL      6LH    C7 H10 N2 O2 S1

RESIDUE   6LI     56
CONECT      C1     4 N1   O1   C4   H1
CONECT      N1     3 C1   C7   C8
CONECT      O1     2 C1   C2
CONECT      P1     4 O4   O7   O8   O9
CONECT      CL1    1 C16
CONECT      C2     4 O1   C3   C5   H2
CONECT      N2     3 C6   C8   C11
CONECT      O2     2 C4   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C9   C10  HN3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C1   O2   C3   H4
CONECT      N4     2 C7   C9
CONECT      O4     2 P1   C5
CONECT      C5     4 C2   O4   H5   H5A
CONECT      N5     3 C9   HN5 HN5A
CONECT      O5     1 C10
CONECT      C6     3 N2   C7   C10
CONECT      O6     2 C12  C13
CONECT      C7     3 N1   N4   C6
CONECT      O7     1 P1
CONECT      C8     3 N1   N2   H8
CONECT      O8     2 P1   HO8
CONECT      C9     3 N3   N4   N5
CONECT      O9     2 P1   HO9
CONECT      C10    3 N3   O5   C6
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 O6   C11  H12 H12A
CONECT      C13    3 O6   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 CL1  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      HO8    1 O8
xxCONECT      HO9    1 O9
END   
HET    6LI             56
HETNAM     6LI 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen ph
HETNAM   2 6LI osphate)
FORMUL      6LI    C18 H22 Cl1 N5 O9 P1 1+

RESIDUE   6LJ     54
CONECT      C24    4 C23  C25  H1   H2
CONECT      C23    4 C24  C22  H3   H4
CONECT      C22    4 C23  N16  H5   H6
CONECT      C12    3 C2   C17  C21
CONECT      C5     3 C4   C6   C10
CONECT      C2     3 C12  C1   N3
CONECT      C1     3 C2   C6   H7
CONECT      C4     3 C5   C7   N3
CONECT      C6     3 C5   C1   N11
CONECT      C7     3 C4   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C25    4 C24  C26  H10  H11
CONECT      C26    4 C25  N16  H12  H13
CONECT      C27    2 C17  N28
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C5   C9   H15
CONECT      C13    4 C14  N11  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  N16  H20  H21
CONECT      C17    3 C12  C27  C18
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C12  C20  H25
CONECT      N28    1 C27
CONECT      N11    3 C6   C13  H26
CONECT      N16    3 C22  C26  C15
CONECT      N3     2 C2   C4
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 N11
END   
HET    6LJ             54
HETNAM     6LJ 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)ben
HETNAM   2 6LJ zonitrile
FORMUL      6LJ    C24 H26 N4

RESIDUE   6LK     41
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C7   N10
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C3   CL9
CONECT      C13    4 C12  H3   H4   H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 C16  C18  H7
CONECT      C20    3 C16  O21  N22
CONECT      C26    4 S23  H8   H9   H10
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 C8   O2   N4
CONECT      N4     2 C5   C3
CONECT      CL9    1 C8
CONECT      N10    3 C6   N11  C19
CONECT      N11    2 N10  C12
CONECT      C12    3 C13  N11  C14
CONECT      C14    3 C15  C12  C19
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 N10  C14  C18
CONECT      O21    1 C20
CONECT      N22    3 C20  S23  H15
CONECT      S23    4 C26  N22  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C18
CONECT      H15    1 N22
END   
HET    6LK             41
HETNAM     6LK 1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-N-(methylsu
HETNAM   2 6LK lfonyl)-1H-indazole-5-carboxamide
FORMUL      6LK    C16 H15 Cl1 N4 O4 S1

RESIDUE   6LL     17
CONECT      O3     2 MO3  MO2
CONECT      O2     2 MO2  MO1
CONECT      O4     1 MO2
CONECT      O8     1 MO2
CONECT      O7     1 MO1
CONECT      O1     1 MO1
CONECT      O5     1 MO3
CONECT      O6     1 MO3
CONECT      O9     1 MO3
CONECT      O18    2 MO2  MO1
CONECT      O13    1 MO1
CONECT      O14    2 MO2  MO1
CONECT      O11    1 MO3
CONECT      O12    1 MO3
END   
HET    6LL             17
HETNAM     6LL TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM
FORMUL      6LL    Mo3 O14

RESIDUE   6LM     42
CONECT      C10    4 C17  C09  C11  C19
CONECT      C15    4 C09  C14  O16  C18
CONECT      C17    4 C10  O16  H1   H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  C03  C07  H6
CONECT      C03    4 C02  C04  H7   H8
CONECT      C04    3 C03  O05  O06
CONECT      O05    2 C04  H9
CONECT      O06    1 C04
CONECT      C07    3 C02  C08  H10
CONECT      C08    3 C07  C09  H11
CONECT      C09    4 C10  C15  C08  O20
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    3 C11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C15  C12  H14  H15
CONECT      O16    2 C15  C17
CONECT      C18    4 C15  H16  H17  H18
CONECT      C19    4 C10  H19  H20  H21
CONECT      O20    2 C09  H22
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 O05
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 O20
END   
HET    6LM             42
HETNAM     6LM (3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-ox
HETNAM   2 6LM abicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
FORMUL      6LM    C15 H22 O5

RESIDUE   6LN     10
CONECT      C1     4 S1   C2   H1   H2
CONECT      S1     2 C1   H3
CONECT      C2     4 C1   S2   H4   H5
CONECT      S2     2 C2   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 S1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 S2
END   
HET    6LN             10
HETNAM     6LN ethane-1,2-dithiol
FORMUL      6LN    C2 H6 S2

RESIDUE   6LO     60
CONECT      C4     3 C5   N3   NAE
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAD    4 NAE  C1   C7   H1
CONECT      NAE    3 C4   CAD  CAF
CONECT      CAF    3 NAE  CAG  H4
CONECT      C2     3 N1   N3   H5
CONECT      NAX    3 C6   H6   H7
CONECT      CAG    3 C5   CAF  CAH
CONECT      CAH    3 CAG  CAM  CAI
CONECT      CAM    3 CAH  CAL  H8
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAJ    3 CAI  CAK  H10
CONECT      CAK    3 CAJ  CAL  H11
CONECT      CAL    3 CAM  CAK  OAN
CONECT      OAN    2 CAL  CAO
CONECT      CAO    4 OAN  CAP  H12  H13
CONECT      CAP    3 CAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  H14
CONECT      CAR    3 CAQ  CAS  H15
CONECT      CAS    3 CAR  CAT  H16
CONECT      CAT    3 CAS  CAU  H17
CONECT      CAU    3 CAP  CAT  H18
CONECT      H4     1 CAF
CONECT      H5     1 C2
CONECT      H6     1 NAX
CONECT      H7     1 NAX
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAS
CONECT      H17    1 CAT
CONECT      H18    1 CAU
CONECT      C1     4 CAD  C3   H2   H3
CONECT      C3     4 C1   C7   C8   H19
CONECT      C7     4 CAD  C3   H20  H21
CONECT      C8     4 C3   N2   H22  H23
CONECT      N2     3 C8   C10  H24
CONECT      C10    3 N2   O1   C12
CONECT      O1     1 C10
CONECT      C12    4 C10  H25  H26  H27
CONECT      H1     1 CAD
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H19    1 C3
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 N2
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C12
END   
HET    6LO             60
HETNAM     6LO N-[(3-{4-amino-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d
HETNAM   2 6LO ]pyrimidin-7-yl}cyclobutyl)methyl]acetamide
FORMUL      6LO    C26 H27 N5 O2

RESIDUE   6LP     41
CONECT      C4     3 C5   N3   CAF
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAU    3 CAT  CAP  H3
CONECT      CAT    3 CAU CLAV  CAS
CONECT     CLAV    1 CAT
CONECT      CAS    3 CAT  CAR  H4
CONECT      CAR    3 CAS  CAQ  H5
CONECT      CAQ    3 CAR  CAP  H6
CONECT      CAP    3 CAU  CAQ  NAO
CONECT      NAO    3 CAP  C2   H7
CONECT      C2     3 N1   N3   NAO
CONECT      CAF    3 C4   CAE  CAG
CONECT      CAE    3 CAF  CAD  H8
CONECT      CAG    3 CAF  CAH  H9
CONECT      CAH    3 CAG  NAI  H10
CONECT      NAI    2 CAH  CAD
CONECT      CAD    3 CAE  NAI  NAC
CONECT      NAC    3 CAD  CAB  H11
CONECT      CAB    4 NAC  CAA  H12  H13
CONECT      CAA    4 CAB  NAX  H14  H15
CONECT      NAX    3 CAA  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAU
CONECT      H4     1 CAS
CONECT      H5     1 CAR
CONECT      H6     1 CAQ
CONECT      H7     1 NAO
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 NAC
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 NAX
CONECT      H17    1 NAX
END   
HET    6LP             41
HETNAM     6LP N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridi
HETNAM   2 6LP n-2-yl)ethane-1,2-diamine
FORMUL      6LP    C17 H17 Cl1 N6

RESIDUE   6LQ     71
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4  H31C H32C
CONECT      C4     4 C3   N5  H41C H42C
CONECT      N5     3 C4   C6   S8
CONECT      C6     4 N5   C7  H61C H62C
CONECT      C7     4 N2   C6  H71C H72C
CONECT      S8     4 N5   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  N21  N23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C20 H231 H232
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  C33
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  C38
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 N34  C37 H381 H382
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H26    1 N26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    6LQ             71
HETNAM     6LQ 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-
HETNAM   2 6LQ N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CAR
HETNAM   3 6LQ BOXAMIDE
FORMUL      6LQ    C27 H33 N7 O3 S1

RESIDUE   6LR     15
CONECT      N4     3 C3   C5   H1
CONECT      C3     4 N4   C2   H3   H4
CONECT      C2     4 C3   O1   H5   H6
CONECT      C5     4 N4   C6   H7   H8
CONECT      C6     4 C5   O1   H9   H10
CONECT      O1     2 C2   C6
CONECT      H1     1 N4
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
END   
HET    6LR             15
HETNAM     6LR morpholine
FORMUL      6LR    C4 H9 N1 O1

RESIDUE   6LS     44
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   O4   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      CAR    4 CAQ  HAR  HAS  HAT
CONECT      CAQ    4 CAR  CAP  HAQ  HAU
CONECT      CAP    4 CAQ  CAO  HAV  HAP
CONECT      CAO    4 CAP  CAN  HAO  HAW
CONECT      CAN    4 CAO  CAM  HAX  HAN
CONECT      CAM    4 CAN  CAL  HAM  HAY
CONECT      CAL    4 CAM  O1   HAZ  HAL
CONECT      O1     2 CAL  C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 O3   C4   C2   H3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HAR    1 CAR
CONECT      HAS    1 CAR
CONECT      HAT    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAQ
CONECT      HAV    1 CAP
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAW    1 CAO
CONECT      HAX    1 CAN
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAY    1 CAM
CONECT      HAZ    1 CAL
CONECT      HAL    1 CAL
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
END   
HET    6LS             44
HETSYN     6LS 2-Deoxy-Heptylmannoside; heptyl 2-deoxy-alpha-D-mannosi
HETSYN   2 6LS de; heptyl 2-deoxy-D-mannoside; heptyl 2-deoxy-mannosid
HETSYN   3 6LS e
HETNAM     6LS heptyl 2-deoxy-alpha-D-mannopyranoside
FORMUL      6LS    C13 H26 O5

RESIDUE   6LT     66
CONECT      C1     3 C15  N2   C5
CONECT      C3     3 N2   N4   H1
CONECT      C11    3 C12  C10  H2
CONECT      C12    3 C11  C14  C7
CONECT      C14    3 C12  C20  C24
CONECT      C15    4 C1   C16  H3   H4
CONECT      C16    4 C15  C17  H5   H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    4 C17  C6   O19  H9
CONECT      C20    3 C14  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C14  C23  H14
CONECT      C25    3 C26  N13  O27
CONECT      C26    3 C25  C28  N31
CONECT      C28    3 C26  C29  H15
CONECT      C29    3 C28  N30  C33
CONECT      N2     3 C1   C3   C6
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   H16
CONECT      C6     4 C18  N2   C7   H17
CONECT      C7     3 C12  C6   C8
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   C10  H19
CONECT      C10    3 C11  C9   N13
CONECT      N13    3 C25  C10  H20
CONECT      O19    2 C18  H21
CONECT      O27    1 C25
CONECT      N30    2 C29  N31
CONECT      N31    3 C26  N30  C32
CONECT      C32    4 N31  C34  C35  H22
CONECT      C33    4 C29  F36  F37  H23
CONECT      C34    4 C32  H24  H25  H26
CONECT      C35    4 C32  H27  H28  H29
CONECT      F36    1 C33
CONECT      F37    1 C33
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C28
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 N13
CONECT      H21    1 O19
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C35
END   
HET    6LT             66
HETNAM     6LT 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetr
HETNAM   2 6LT ahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-y
HETNAM   3 6LT l}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
FORMUL      6LT    C28 H29 F2 N5 O2

RESIDUE   6LU     39
CONECT      CAR    4 CAN  H1   H2   H3
CONECT      CAN    3 CAR  CAO  CAM
CONECT      CAO    3 CAN  CAJ  H4
CONECT      CAM    3 CAN  CAL  H5
CONECT      CAL    3 CAM  CAS  CAK
CONECT      CAS    4 CAL  H6   H7   H8
CONECT      CAK    3 CAL  CAJ  H9
CONECT      CAJ    3 CAO  CAK  NAI
CONECT      NAI    3 CAJ  CAH  H10
CONECT      CAH    3 NAI  OAP  NAG
CONECT      OAP    1 CAH
CONECT      NAG    3 CAH  CAF  H11
CONECT      CAF    3 NAG  CAE  CAA
CONECT      CAE    3 CAF  CAD  H12
CONECT      CAD    3 CAE  CAC  H13
CONECT      CAC    3 CAD  SAQ  CAB
CONECT      SAQ    4 CAC  OAT  OAU  NAV
CONECT      OAT    1 SAQ
CONECT      OAU    1 SAQ
CONECT      NAV    3 SAQ  H14  H15
CONECT      CAB    3 CAC  CAA  H16
CONECT      CAA    3 CAF  CAB  H17
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAO
CONECT      H5     1 CAM
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAK
CONECT      H10    1 NAI
CONECT      H11    1 NAG
CONECT      H12    1 CAE
CONECT      H13    1 CAD
CONECT      H14    1 NAV
CONECT      H15    1 NAV
CONECT      H16    1 CAB
CONECT      H17    1 CAA
END   
HET    6LU             39
HETNAM     6LU 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfo
HETNAM   2 6LU namide
FORMUL      6LU    C15 H17 N3 O3 S1

RESIDUE   6LV     42
CONECT      N1     3 C2   H11  H12
CONECT      C2     3 N1   N8   N3
CONECT      N8     2 C2   N9
CONECT      N9     3 N8   C4   C10
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      C10    3 N9   N11  C15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C5
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C7   H14
CONECT      C7     3 C14  C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C12  C6
CONECT      C15    4 C10  C16 H151 H152
CONECT      C16    3 C15  C23  C17
CONECT      C23    3 C16  C22  H23
CONECT      C22    3 C23  O24  C21
CONECT      O24    2 C22  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      C21    3 C22  C18  H21
CONECT      C18    3 C21  C17  O19
CONECT      C17    3 C16  C18  H17
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    6LV             42
HETNAM     6LV 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin
HETNAM   2 6LV -2-amine
FORMUL      6LV    C18 H17 N5 O2

RESIDUE   6LW     20
CONECT      C3     4 C2   O3   C4   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     3 C2   O4   N1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C1   C4
CONECT      O1     2 N1   H4A
CONECT      C4     4 C3   O4   C5   H4
CONECT      N1     2 C1   O1
CONECT      O2     2 C2   HO2
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4A    1 O1
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    6LW             20
HETSYN     6LW (2~{Z},3~{R},4~{R},5~{S})-2-hydroxyimino-5-(hydroxymeth
HETSYN   2 6LW yl)oxolane-3,4-diol
HETNAM     6LW (Z)-L-Arabinonhydroximo-1,4-lactone
FORMUL      6LW    C5 H9 N1 O5

RESIDUE   6LX     70
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  CAO
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      CAO    3 CAY  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAW  CAN  CAL
CONECT      CAL    3 CAM  OAV  NAK
CONECT      OAV    1 CAL
CONECT      NAK    3 CAL  CAU  CAJ
CONECT      CAU    4 NAK  CBC HAU1 HAU2
CONECT      CBC    4 CAU  CBD HBC1 HBC2
CONECT      CBD    4 CBC  NBE HBD1 HBD2
CONECT      NBE    3 CBD HBE1 HBE2
CONECT      CAJ    4 NAK  CAB  CAI  HAJ
CONECT      CAB    4 CAJ  CAA  CAC  HAB
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAI    3 CAJ  OAH  CAT
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAF  CAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CLA  CAP
CONECT      CLA    1 CAE
CONECT      CAP    3 CAE  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAG  CAQ  CAS
CONECT      CAS    3 CAR  OBA  CAT
CONECT      OBA    1 CAS
CONECT      CAT    3 CAI  CAS  CBB
CONECT      CBB    4 CAT  CBG HBB1 HBB2
CONECT      CBG    3 CBB  CBF  CBH
CONECT      CBF    3 CBG  CBI  HBF
CONECT      CBI    3 CBF  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBH  HBK
CONECT      CBH    3 CBG  CBK  HBH
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAJ    1 CAJ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT      HAB    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBH    1 CBH
CONECT      HBF    1 CBF
CONECT      HBK    1 CBK
CONECT      HBJ    1 CBJ
CONECT      HBI    1 CBI
END   
HET    6LX             70
HETNAM     6LX N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H
HETNAM   2 6LX -chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
FORMUL      6LX    C31 H33 Cl1 N2 O3

RESIDUE   6LY     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      BR     1 C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   O    C    H5
CONECT      O      2 C1   H6
CONECT      C      4 C1   N    H7   H8
CONECT      N      3 C    H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 O
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N
CONECT      H10    1 N
END   
HET    6LY             21
HETNAM     6LY (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
FORMUL      6LY    C8 H10 Br1 N1 O1

RESIDUE   6LZ     19
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      F      1 C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O    C
CONECT      O      1 C1
CONECT      C      4 C1   N    H5   H6
CONECT      N      3 C    H7   H8
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 N
CONECT      H8     1 N
END   
HET    6LZ             19
HETNAM     6LZ 2-amino-1-(4-fluorophenyl)ethan-1-one
FORMUL      6LZ    C8 H8 F1 N1 O1

RESIDUE   6M0     48
CONECT      O1     2 MO2  O8
CONECT      MO1    3 O17  O21  O26
CONECT      O2     2 MO5  MO6
CONECT      O3     2 MO3  MO4
CONECT      O4     2 MO4  MO5
CONECT      O5     2 MO2  MO6
CONECT      O6     2 MO2  HO6
CONECT      O7     2 MO2  HO7
CONECT      O8     2 O1   MO2
CONECT      O9     2 MO2  HO9
CONECT      O10    2 MO3 HO10
CONECT      O11    2 MO3 HO11
CONECT      O12    2 MO3 HO12
CONECT      O13    2 MO3 HO13
CONECT      O14    2 MO4 HO14
CONECT      O15    2 MO4 HO15
CONECT      O16    2 MO4 HO16
CONECT      O17    2 MO1  MO4
CONECT      O18    2 MO5 HO18
CONECT      O19    2 MO5 HO19
CONECT      O20    2 MO5 HO20
CONECT      O21    2 MO1  MO5
CONECT      O22    2 MO6  O25
CONECT      O23    2 MO6 HO23
CONECT      O24    2 MO6 HO24
CONECT      O25    2 MO6  O22
CONECT      O26    2 MO1 HO26
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT     HO15    1 O15
CONECT     HO16    1 O16
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT     HO26    1 O26
END   
HET    6M0             48
HETNAM     6M0 MO(6)-O(26) Cluster
FORMUL      6M0    H16 Mo6 O26

RESIDUE   6M1     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  OAD  CAK
CONECT      OAD    2 CAH  H1
CONECT      CAK    3 CAH  CAI  CAJ
CONECT      CAI    3 CAK  CAA  CAF
CONECT      CAA    4 CAI  H2   H3   H4
CONECT      CAF    3 CAI  CAE  H5
CONECT      CAE    3 CAF  CAG  H6
CONECT      CAG    3 CAE  CAJ  H7
CONECT      CAJ    3 CAK  CAG  NAB
CONECT      NAB    3 CAJ  H8   H9
CONECT      H1     1 OAD
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 NAB
CONECT      H9     1 NAB
END   
HET    6M1             20
HETNAM     6M1 2-amino-6-methylbenzoic acid
FORMUL      6M1    C8 H9 N1 O2

RESIDUE   6M3     44
CONECT      C1     3 C21  N2   C5
CONECT      C3     3 N2   N4   H1
CONECT      C11    3 C12  C10  H2
CONECT      C12    3 C11  C13  C7
CONECT      C13    3 C12  C16  C20
CONECT      C14    2 C10  N15
CONECT      C16    3 C13  C17  CL1
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C13  C19  H6
CONECT      C21    4 C1   C22  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  C6   O25  H13
CONECT      N2     3 C1   C3   C6
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   H14
CONECT      C6     4 C24  N2   C7   H15
CONECT      C7     3 C12  C6   C8
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C11  C14  C9
CONECT      N15    1 C14
CONECT      O25    2 C24  H18
CONECT      CL1    1 C16
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 O25
END   
HET    6M3             44
HETNAM     6M3 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-im
HETNAM   2 6M3 idazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
FORMUL      6M3    C21 H18 Cl1 N3 O1

RESIDUE   6M4     19
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   C6   B1
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 C6   O1   H5   H6
CONECT      O1     2 C7   B1
CONECT      B1     4 C1   O1   O3   O2
CONECT      O3     2 B1   H7
CONECT      O2     2 B1   H8
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 O3
CONECT      H8     1 O2
END   
HET    6M4             19
HETNAM     6M4 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
FORMUL      6M4    C7 H8 B1 O3 1-

RESIDUE   6M5     83
CONECT      C1     3 C2   C17  O
CONECT      C2     3 C1   C14  O1
CONECT      C3     4 C4   O1   H1   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   O2   H7   H8
CONECT      C7     3 C8   O2   C12
CONECT      N1     2 N2   N
CONECT      N2     2 N1   N3
CONECT      N3     3 N2   C13  H9
CONECT      N4     2 N5   C18
CONECT      C8     3 C7   C9   H10
CONECT      C10    3 C11  C9   C13
CONECT      C20    4 C19  C21  H11  H12
CONECT      C30    3 C31  C29  H13
CONECT      O3     1 C26
CONECT      C26    3 O3   N5   C27
CONECT      N5     3 N4   C26  C19
CONECT      C19    4 C20  N5   C25  H14
CONECT      C25    4 C19  C24  H15  H16
CONECT      C24    4 C25  C23  H17  H18
CONECT      C23    4 C24  C22  H19  H20
CONECT      C22    4 C23  C21  H21  H22
CONECT      C21    4 C20  C22  H23  H24
CONECT      C27    4 C26  C32  C28  H25
CONECT      C32    4 C27  C31  C18  H26
CONECT      C31    4 C30  C32  H27  H28
CONECT      C29    3 C30  C28  H29
CONECT      C28    4 C27  C29  H30  H31
CONECT      C18    3 N4   C32  C15
CONECT      C15    3 C18  C16  C14
CONECT      C16    3 C15  C17  H32
CONECT      C17    3 C1   C16  H33
CONECT      O      2 C1   C
CONECT      C      4 O    H34  H35  H36
CONECT      C14    3 C2   C15  H37
CONECT      O1     2 C2   C3
CONECT      O2     2 C6   C7
CONECT      C12    3 C7   C11  H38
CONECT      C11    3 C10  C12  H39
CONECT      C9     3 C8   C10  H40
CONECT      C13    3 N3   C10  N
CONECT      N      2 N1   C13
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C30
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C27
CONECT      H26    1 C32
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C29
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      H37    1 C14
CONECT      H38    1 C12
CONECT      H39    1 C11
CONECT      H40    1 C9
CONECT      H9     1 N3
END   
HET    6M5             83
HETNAM     6M5 (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[
HETNAM   2 6M5 4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4
HETNAM   3 6M5 ~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
FORMUL      6M5    C33 H40 N6 O4

RESIDUE   6M6     34
CONECT      SG     2 CB   C02
CONECT      CB     4 SG   CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C01    4 C03  N01  H8   H9
CONECT      C03    4 C01  C07  H10  H11
CONECT      C07    3 C03  C08  C06
CONECT      N01    3 C01  C02  H12
CONECT      S01    1 C02
CONECT      C02    3 SG   N01  S01
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C08  C04  H14
CONECT      C04    3 C09  C05  H15
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C07  C05  H17
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 N01
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      HXT    1 OXT
END   
HET    6M6             34
HETNAM     6M6 S-[(2-phenylethyl)carbamothioyl]-L-cysteine
FORMUL      6M6    C12 H16 N2 O2 S2

RESIDUE   6M8     47
CONECT      C31    4 N29 H311 H312 H313
CONECT      N29    3 C31  C30  C28
CONECT      C30    4 N29 H301 H302 H303
CONECT      C28    4 N29  C27 H281 H282
CONECT      C27    4 C28  C21 H271 H272
CONECT      C21    3 C27  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O12
CONECT      C26    3 C21  C25  H26
CONECT      O12    2 C25  C11
CONECT      C11    4 O12  C08 H111 H112
CONECT      C10    3 C09  C05  N01
CONECT      C09    3 C10  C08  H09
CONECT      C08    3 C11  C09  C07
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02 H021 H022
CONECT      N01    2 C10  C02
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H09    1 C09
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    6M8             47
HETNAM     6M8 7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2
HETNAM   2 6M8 -amine
FORMUL      6M8    C20 H23 N3 O1

RESIDUE   6M9     17
CONECT      C1     3 C2   C6   B1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O1   H5   H7
CONECT      O1     2 C7   B1
CONECT      O2     2 B1   H6
CONECT      B1     3 C1   O1   O2
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 O2
CONECT      H7     1 C7
END   
HET    6M9             17
HETNAM     6M9 2,1-benzoxaborol-1(3H)-ol
FORMUL      6M9    C7 H7 B1 O2

RESIDUE   6MA     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MA             39
HETNAM     6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MA    C11 H16 N5 O6 P1

RESIDUE   6MB     49
CONECT      C01    3 C02  N02  C06
CONECT      C02    3 C01  N01  N03
CONECT      N01    2 C02  C03
CONECT      C03    3 N01  C04  H1
CONECT      C04    3 C03  N02  C05
CONECT      N02    2 C01  C04
CONECT      C05    4 C04  N06  H2   H3
CONECT      C06    3 C01  N04  O01
CONECT      N03    2 C02  C07
CONECT      N04    3 C06  C07  H4
CONECT      C07    3 N03  N04  N05
CONECT      O01    1 C06
CONECT      N05    3 C07  H5   H6
CONECT      N06    3 C05  C08  H7
CONECT      C08    3 N06  C09  C13
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  S01
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C08  C12  H11
CONECT      S01    4 C11  N07  O02  O03
CONECT      N07    3 S01  C14  H12
CONECT      C14    3 N07  C15  O04
CONECT      O02    1 S01
CONECT      O03    1 S01
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  N08  C18
CONECT      N08    2 C16  O04
CONECT      O04    2 C14  N08
CONECT      C17    4 C15  H13  H14  H15
CONECT      C18    4 C16  H16  H17  H18
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 N04
CONECT      H5     1 N05
CONECT      H6     1 N05
CONECT      H7     1 N06
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 N07
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    6MB             49
HETNAM     6MB 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amin
HETNAM   2 6MB o}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamid
HETNAM   3 6MB e
FORMUL      6MB    C18 H18 N8 O4 S1

RESIDUE   6MC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MC             39
HETNAM     6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MC    C11 H16 N5 O6 P1

RESIDUE   6MD     35
CONECT      O5'    2 C5'  H1
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  O2'  C1'  H7
CONECT      O2'    2 C2'  H8
CONECT      C1'    4 O4'  C2'  N9   H9
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H10
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CZ   H11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CZ     4 N6   H13  H14  H15
CONECT      H1     1 O5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C1'
CONECT      H10    1 C8
CONECT      H11    1 N6
CONECT      H12    1 C2
CONECT      H13    1 CZ
CONECT      H14    1 CZ
CONECT      H15    1 CZ
END   
HET    6MD             35
HETNAM     6MD N-methyladenosine
FORMUL      6MD    C11 H15 N5 O4

RESIDUE   6ME     27
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     4 C6   C4A  H5   H5A
CONECT      C6     4 C5   C7   C13  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C8A  H8   H8A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
END   
HET    6ME             27
HETNAM     6ME (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
FORMUL      6ME    C9 H14 N4

RESIDUE   6MG     69
CONECT      C2     4 C3   N1   C29  H1
CONECT      C3     3 C2   O28  N4
CONECT      C7     4 C8   C12  C16  C6
CONECT      C8     4 C7   H2   H3   H4
CONECT      C12    4 C7   H5   H6   H7
CONECT      C16    4 C7   H8   H9   H10
CONECT      C20    4 C6   H11  H12  H13
CONECT      O28    1 C3
CONECT      C30    4 C31  C35  C29  H14
CONECT      C31    4 C30  H15  H16  H17
CONECT      C35    4 C30  H18  H19  H20
CONECT      N1     3 C2   P44  H21
CONECT      N4     3 C3   C5   H22
CONECT      C5     4 N4   C6   H23  H24
CONECT      C6     4 C7   C20  C5   H25
CONECT      C29    4 C2   C30  H26  H27
CONECT      P44    4 N1   O45  C46  O68
CONECT      O45    1 P44
CONECT      C46    4 P44  N47  H28  H29
CONECT      C50    4 C51  O49  H30  H31
CONECT      C51    3 C50  C52  C60
CONECT      C52    3 C51  C54  H32
CONECT      C54    3 C52  C56  H33
CONECT      C56    3 C54  C58  H34
CONECT      C58    3 C56  C60  H35
CONECT      C60    3 C51  C58  H36
CONECT      O68    2 P44  H37
CONECT      N47    3 C46  C48  H38
CONECT      C48    3 N47  O49  O64
CONECT      O49    2 C50  C48
CONECT      O64    1 C48
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 N1
CONECT      H22    1 N4
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C46
CONECT      H29    1 C46
CONECT      H30    1 C50
CONECT      H31    1 C50
CONECT      H32    1 C52
CONECT      H33    1 C54
CONECT      H34    1 C56
CONECT      H35    1 C58
CONECT      H36    1 C60
xxCONECT      H37    1 O68
CONECT      H38    1 N47
END   
HET    6MG             69
HETNAM     6MG N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETNAM   2 6MG phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide
FORMUL      6MG    C22 H38 N3 O5 P1

RESIDUE   6MH     16
CONECT      C6     4 C5   H1   H2   H3
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   S1   N1
CONECT      S1     1 C1
CONECT      N1     3 C5   C1   O1
CONECT      O1     2 N1   H7
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 O1
END   
HET    6MH             16
HETNAM     6MH 1-hydroxy-6-methylpyridine-2(1H)-thione
FORMUL      6MH    C6 H7 N1 O1 S1

RESIDUE   6MI     42
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1M    3 C2M  C8A  C1'
CONECT      C2M    3 N1M  O2M  C3M
CONECT      O2M    1 C2M
CONECT      C3M    3 C2M  N4M  C3I
CONECT      N4M    2 C3M  C4A
CONECT      C4A    3 N4M  C8A  C5M
CONECT      C8A    3 N1M  C4A  N8M
CONECT      N8M    3 C8A  C7M  H8M
CONECT      C7M    3 N8M  N7M  N6M
CONECT      N7M    3 C7M H7M1 H7M2
CONECT      N6M    2 C7M  C5M
CONECT      C5M    3 C4A  N6M  O5M
CONECT      O5M    1 C5M
CONECT      C3I    4 C3M H3I1 H3I2 H3I3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1M  C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H8M    1 N8M
CONECT     H7M1    1 N7M
CONECT     H7M2    1 N7M
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    6MI             42
HETNAM     6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE
FORMUL      6MI    C12 H16 N5 O8 P1

RESIDUE   6MJ     23
CONECT      C01    4 O1   H1A  H2A  H3A
CONECT      O1     2 C01  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      H1A    1 C01
CONECT      H2A    1 C01
CONECT      H3A    1 C01
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    6MJ             23
HETSYN     6MJ methyl beta-D-xyloside; methyl D-xyloside; methyl xylos
HETSYN   2 6MJ ide
HETNAM     6MJ methyl beta-D-xylopyranoside
FORMUL      6MJ    C6 H12 O5

RESIDUE   6MK     39
CONECT      OAA    1 CAS
CONECT      CAS    3 OAA  OAD  CAE
CONECT      OAD    2 CAS  HAD
CONECT      CAE    3 CAS  CAF  HAE
CONECT      CAF    3 CAE  CAT  HAF
CONECT      CAT    3 CAF  OAB  NAQ
CONECT      OAB    1 CAT
CONECT      NAQ    3 CAT  NAR  HAQ
CONECT      NAR    3 NAQ  CAU  HAR
CONECT      CAU    3 NAR  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    3 CAU  CAN  CAW
CONECT      CAN    3 CAX  NAP  HAN
CONECT      NAP    2 CAN  CAJ
CONECT      CAJ    3 NAP  CAM  HAJ
CONECT      CAM    3 CAJ  CAW  HAM
CONECT      CAW    3 CAX  CAM  CAO
CONECT      CAO    4 CAW  CAV HAO1 HAO2
CONECT      CAV    3 CAO  CAK  CAL
CONECT      CAK    3 CAV  CAH  HAK
CONECT      CAH    3 CAK  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAL  HAI
CONECT      CAL    3 CAV  CAI  HAL
CONECT      HAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAQ    1 NAQ
CONECT      HAR    1 NAR
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    6MK             39
HETSYN     6MK SHF-3
HETNAM     6MK (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-
HETNAM   2 6MK oxo-but-2-enoic acid
FORMUL      6MK    C17 H15 N3 O4

RESIDUE   6ML     10
CONECT      FE1    3 S2   S3   O12
CONECT      FE2    3 S1   O24  O12
CONECT      FE3    3 S2   S3   S4
CONECT      FE4    3 S3   S4   O24
CONECT      S1     1 FE2
CONECT      S2     2 FE1  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
CONECT      O24    2 FE2  FE4
CONECT      O12    2 FE1  FE2
END   
HET    6ML             10
HETNAM     6ML oxygen-damaged SF4
FORMUL      6ML    Fe4 O2 S4

RESIDUE   6MM     59
CONECT      C1     4 C2   O    O5   C
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C4   O    H4   H5
CONECT      C4     4 C3   O1   C20  O5
CONECT      C5     4 C6   O1   C16  H6
CONECT      C6     4 C5   N    H7   H8
CONECT      C10    3 C13  C11  C9
CONECT      C13    3 C10  N4   C14
CONECT      O2     1 C11
CONECT      C11    3 C10  O2   N2
CONECT      N2     3 C11  C12  H9
CONECT      C12    3 N2   N3   N4
CONECT      N3     3 C12  H10  H11
CONECT      N4     2 C13  C12
CONECT      C9     3 C10  C8   H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C8   N5
CONECT      C8     3 C9   C15  N1
CONECT      N1     3 C8   C7   H14
CONECT      N5     2 C15  C7
CONECT      C7     3 N1   N5   N
CONECT      N      3 C6   C7   H16
CONECT      O1     2 C4   C5
CONECT      C16    4 C5   C20  O3   H17
CONECT      C20    4 C4   C16  O4   H18
CONECT      O4     2 C20  C17
CONECT      C17    4 O4   C18  C19  O3
CONECT      C18    4 C17  H19  H20  H21
CONECT      C19    4 C17  H22  H23  H24
CONECT      O3     2 C16  C17
CONECT      O      2 C1   C3
CONECT      O5     2 C1   C4
CONECT      C      4 C1   H25  H26  H27
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 C9
CONECT      H13    1 C14
CONECT      H14    1 N1
CONECT      H16    1 N
CONECT      H17    1 C16
CONECT      H18    1 C20
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
END   
HET    6MM             59
HETNAM     6MM 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldi
HETNAM   2 6MM hydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dio
HETNAM   3 6MM xol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]q
HETNAM   4 6MM uinazolin-8-one (non-preferred name)
FORMUL      6MM    C21 H26 N6 O6

RESIDUE   6MN     30
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O6
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O6     2 P    C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   N2   C1   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    6MN             30
HETSYN     6MN Mannosamine-6-phosphate; 6-O-phosphono-alpha-D-mannosam
HETSYN   2 6MN ine; 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose; 2-a
HETSYN   3 6MN mino-2-deoxy-6-O-phosphono-D-mannose; 2-amino-2-deoxy-6
HETSYN   4 6MN -O-phosphono-mannose
HETNAM     6MN 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose
FORMUL      6MN    C6 H14 N1 O8 P1

RESIDUE   6MO      1
END   
HET    6MO              1
HETNAM     6MO MOLYBDENUM(VI) ION
FORMUL      6MO    Mo1 6+

RESIDUE   6MP     16
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C7   C5
CONECT      C7     4 C6   H71  H72  H73
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   H8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    6MP             16
HETNAM     6MP 6-METHYLPURINE
FORMUL      6MP    C6 H6 N4

RESIDUE   6MQ     51
CONECT      C      4 O    H1   H2   H3
CONECT      C1     4 O    O1   C17  H4
CONECT      C2     4 C3   O1   C13  H5
CONECT      C3     4 C2   N    H6   H7
CONECT      C4     3 N    N1   N5
CONECT      O      2 C    C1
CONECT      C5     3 C6   C12  N1
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C10  N2
CONECT      C8     3 N2   N3   N4
CONECT      C9     3 O2   C10  N4
CONECT      O1     2 C1   C2
CONECT      O2     1 C9
CONECT      C10    3 C7   C9   C11
CONECT      N      3 C3   C4   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C5   C11  N5
CONECT      C13    4 C2   C17  O3   H11
CONECT      N2     2 C7   C8
CONECT      N3     3 C8   H12  H13
CONECT      N4     3 C8   C9   H14
CONECT      N1     3 C4   C5   H15
CONECT      N5     2 C4   C12
CONECT      C17    4 C1   C13  O4   H17
CONECT      O4     2 C17  C14
CONECT      C14    4 O4   C15  C16  O3
CONECT      C15    4 C14  H18  H19  H20
CONECT      C16    4 C14  H21  H22  H23
CONECT      O3     2 C13  C14
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 N
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 N3
CONECT      H13    1 N3
CONECT      H14    1 N4
CONECT      H15    1 N1
CONECT      H17    1 C17
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
END   
HET    6MQ             51
HETNAM     6MQ methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]q
HETNAM   2 6MQ uinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene
HETNAM   3 6MQ )-beta-D-ribofuranoside
FORMUL      6MQ    C18 H22 N6 O5

RESIDUE   6MR     50
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N      3 CA   SAZ  HN
CONECT      SAZ    4 N    OBE  OAP  CAY
CONECT      OBE    1 SAZ
CONECT      OAP    1 SAZ
CONECT      CAY    3 SAZ  CAX  CAO
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAO    3 CAY  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAW  CAN  CAL
CONECT      CAL    3 CAM  CAK  CAV
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAT    3 CAJ  I    CAU
CONECT      I      1 CAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAL  CAU  HAV
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    6MR             50
HETNAM     6MR N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
FORMUL      6MR    C23 H19 I1 N2 O4 S1

RESIDUE   6MS     39
CONECT      C12    4 N11  C13  H1   H2
CONECT      P18    4 C17  O19  O20  O21
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C08
CONECT      N03    3 C02  C04  H5
CONECT      C04    3 N03  N05  N06
CONECT      N05    3 C04  H3   H4
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  C08  N11
CONECT      C08    3 C02  C07  N09
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  H6
CONECT      N11    3 C12  C07  C10
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 P18  C16  H15  H16
CONECT      O19    2 P18  H17
CONECT      O20    1 P18
CONECT      O21    2 P18  H18
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 N05
CONECT      H4     1 N05
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
xxCONECT      H17    1 O19
xxCONECT      H18    1 O21
CONECT      H5     1 N03
END   
HET    6MS             39
HETSYN     6MS 9-[7-(phosphonoheptyl]guanine
HETNAM     6MS [6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosp
HETNAM   2 6MS honic acid
FORMUL      6MS    C11 H18 N5 O4 P1

RESIDUE   6MT     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MT             39
HETNAM     6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MT    C11 H16 N5 O6 P1

RESIDUE   6MU     15
CONECT      O6     2 C6   H61
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C4   H51
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   CI
CONECT      CI     4 C4  HAI3 HAI2 HAI1
CONECT      H61    1 O6
CONECT      H51    1 C5
CONECT      H21    1 O2
CONECT     HAI3    1 CI
CONECT     HAI2    1 CI
CONECT     HAI1    1 CI
END   
HET    6MU             15
HETNAM     6MU 6-methylpyrimidine-2,4-diol
FORMUL      6MU    C5 H6 N2 O2

RESIDUE   6MV     61
CONECT      C13    3 C12  C9   H1
CONECT      C17    4 C19  C20  C11  O18
CONECT      C19    4 C17  H2   H3   H4
CONECT      C20    4 C17  H29  H5   H6
CONECT      C21    3 C22  C26  H7
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C23  C25  N28
CONECT      C11    3 C17  C12  C10
CONECT      C12    3 C13  C11  H8
CONECT      C34    3 C31  C35  H9
CONECT      C33    3 N28  C32  O38
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   C26
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C1   C5   C14
CONECT      N7     3 C1   C8   H12
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C13  C2   C8
CONECT      C10    3 C11  C8   H13
CONECT      C14    3 C6   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  H14  H15
CONECT      O18    2 C17  H16
CONECT      C25    3 C24  C26  F27
CONECT      C26    3 C21  C3   C25
CONECT      F27    1 C25
CONECT      N28    3 C24  C33  C29
CONECT      C29    3 N28  N30  H17
CONECT      N30    2 C29  C31
CONECT      C31    3 C34  N30  C32
CONECT      C32    3 C33  C31  C37
CONECT      C35    3 C34  C36  H18
CONECT      C36    3 C35  C37  H19
CONECT      C37    3 C32  C36  H20
CONECT      O38    1 C33
CONECT      H1     1 C13
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H29    1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H8     1 C12
CONECT      H9     1 C34
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 N7
CONECT      H13    1 C10
CONECT      H14    1 N16
CONECT      H15    1 N16
CONECT      H16    1 O18
CONECT      H17    1 C29
CONECT      H18    1 C35
CONECT      H19    1 C36
CONECT      H20    1 C37
END   
HET    6MV             61
HETNAM     6MV 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hy
HETNAM   2 6MV droxypropan-2-yl)-9H-carbazole-1-carboxamide
FORMUL      6MV    C30 H23 F1 N4 O3

RESIDUE   6MW     24
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  N12  H2
CONECT      C13    3 C14  N12  H3
CONECT      C14    3 C13  C09  H4
CONECT      O01    2 C02  H5
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  N08  H6
CONECT      C05    4 C04  S06  H7   H8
CONECT      S06    2 C05  C07
CONECT      C07    4 S06  N08  C09  H9
CONECT      N08    3 C04  C07  H10
CONECT      C09    3 C10  C14  C07
CONECT      N12    2 C11  C13
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 O01
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 N08
END   
HET    6MW             24
HETNAM     6MW (2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic 
HETNAM   2 6MW acid
FORMUL      6MW    C9 H10 N2 O2 S1

RESIDUE   6MX     75
CONECT      O2     1 C17
CONECT      C17    3 O2   N2   C9
CONECT      N2     3 C17  C18  H1
CONECT      C18    4 N2   C23  C19  H2
CONECT      C23    4 C18  C22  C24  H3
CONECT      C22    4 C23  C21  H4   H5
CONECT      C24    4 C23  C25  H6   H7
CONECT      C25    4 C24  O3   C26  C27
CONECT      O3     2 C25  H8
CONECT      C26    4 C25  C21  H9   H10
CONECT      C21    4 C22  C26  C20  H11
CONECT      C20    4 C21  C19  H12  H13
CONECT      C27    4 C25  C19  H14  H15
CONECT      C19    4 C18  C20  C27  H16
CONECT      C9     3 C17  C8   C10
CONECT      C8     3 C9   C7   H17
CONECT      C7     3 C8   C6   H18
CONECT      C10    3 C9   S    N1
CONECT      S      2 C10  C11
CONECT      C11    4 S    C16  C12  H19
CONECT      C16    4 C11  C15  H20  H21
CONECT      C15    4 C16  C14  H22  H23
CONECT      C14    4 C15  C13  H24  H25
CONECT      C13    4 C14  C12  H26  H27
CONECT      C12    4 C11  C13  H28  H29
CONECT      N1     2 C10  C6
CONECT      C6     3 C7   N1   N
CONECT      N      3 C6   C4   C5
CONECT      C4     4 N    C3   H30  H31
CONECT      C3     4 C4   C2   H32  H33
CONECT      C5     4 N    C2   H34  H35
CONECT      C2     4 C3   C5   C1   H36
CONECT      C1     4 C2   C    H37  H38
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H39
CONECT      O      1 C
CONECT      H1     1 N2
CONECT      H2     1 C18
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 O3
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C21
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C19
CONECT      H17    1 C8
CONECT      H18    1 C7
CONECT      H19    1 C11
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H34    1 C5
CONECT      H35    1 C5
CONECT      H36    1 C2
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H39    1 O1
END   
HET    6MX             75
HETNAM     6MX 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-
HETNAM   2 6MX oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-
HETNAM   3 6MX 3-yl]ethanoic acid
FORMUL      6MX    C28 H39 N3 O4 S1

RESIDUE   6MY     40
CONECT      C6     3 C4   C7   C11
CONECT      C8     3 C9   C7   H1
CONECT      N5     3 C1   C4   H2
CONECT      C9     3 C8   C10  H3
CONECT      O6'    2 C6'  H4
CONECT      C6'    4 O6'  C5'  H5   H6
CONECT      C5'    4 C6'  C4'  O5'  H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  H9
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 O5'  C2'  C1   H10
CONECT      C2'    4 C1'  O2'  C3'  H11
CONECT      O2'    2 C2'  H12
CONECT      C3'    4 C4'  C2'  O3'  H13
CONECT      O3'    2 C3'  H14
CONECT      C1     3 N5   C1'  N2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H16
CONECT      C4     3 C6   N5   C3
CONECT      C7     3 C6   C8   H17
CONECT      C10    3 C9   C11  H18
CONECT      C11    3 C6   C10  H19
CONECT      H1     1 C8
CONECT      H2     1 N5
CONECT      H3     1 C9
CONECT      H4     1 O6'
CONECT      H5     1 C6'
CONECT      H6     1 C6'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 O4'
CONECT      H10    1 C1'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H16    1 C3
CONECT      H17    1 C7
CONECT      H18    1 C10
CONECT      H19    1 C11
END   
HET    6MY             40
HETNAM     6MY (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucit
HETNAM   2 6MY ol
FORMUL      6MY    C15 H18 N2 O5

RESIDUE   6MZ     40
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   C9   H6
CONECT      C9     4 N6  H9C1 H9C2  H9
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O3P    2 P    H3P
CONECT      H2     1 C2
xxCONECT      H1P    1 O1P
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      HB     1 O3'
xxCONECT      H3P    1 O3P
CONECT      H6     1 N6
CONECT      H9     1 C9
END   
HET    6MZ             40
HETNAM     6MZ N6-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MZ    C11 H16 N5 O7 P1

RESIDUE   6N0     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C9   H10
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C10  C12  H11
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C8   C5   C12
CONECT      C9     3 C10  C8   N16
CONECT      C4     3 C3   C5   S13
CONECT      C12    3 C11  C7   S13
CONECT      C17    3 N19  N16  O18
CONECT      C21    4 C20  C22 H211 H212
CONECT      C23    4 C24  C22 H231 H232
CONECT      C20    4 C21  N19 H201 H202
CONECT      C24    4 C23  N19 H241 H242
CONECT      C22    4 C21  C23  F25  F26
CONECT      N19    3 C17  C20  C24
CONECT      N16    3 C9   C17  H16
CONECT      O18    1 C17
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      F25    1 C22
CONECT      F26    1 C22
CONECT      S13    4 C4   C12  O14  O15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H16    1 N16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    6N0             42
HETNAM     6N0 N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidi
HETNAM   2 6N0 ne-1-carboxamide
FORMUL      6N0    C18 H16 F2 N2 O3 S1

RESIDUE   6N1     42
CONECT      C1     3 C2   C13  C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C12  N2
CONECT      N5     3 C12  C5   H3
CONECT      C12    3 C4   N5   C13
CONECT      C13    3 C1   C12  H4
CONECT      O      1 C
CONECT      C      3 C1   O    N1
CONECT      N1     3 C    N    H5
CONECT      N      3 N1   H6   H7
CONECT      C5     3 N5   N2   N3
CONECT      N2     2 C4   C5
CONECT      N3     3 C5   C6   H9
CONECT      C6     4 N3   H10  H11  C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 N5
CONECT      H4     1 C13
CONECT      H5     1 N1
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 N3
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      C7     4 C6   N4   H8   H12
CONECT      N4     3 C7   C9   C15
CONECT      C9     4 N4   C10  H13  H14
CONECT      C10    4 C9   O1   H15  H16
CONECT      O1     2 C10  C14
CONECT      C14    4 O1   C15  H17  H18
CONECT      C15    4 N4   C14  H19  H20
CONECT      H8     1 C7
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
END   
HET    6N1             42
HETNAM     6N1 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-c
HETNAM   2 6N1 arbohydrazide
FORMUL      6N1    C14 H20 N6 O2

RESIDUE   6N2     43
CONECT      N1     3 C    H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      N3     3 C4   C5   H4
CONECT      C4     3 N3   C12  C3
CONECT      N4     3 C5   C6   H5
CONECT      C5     3 N3   N4   N6
CONECT      C6     4 N4   H6   H7   C7
CONECT      C      3 N1   N    N2
CONECT      N      2 C    H9
CONECT      N2     3 C    C1   H10
CONECT      C1     3 C2   N2   C13
CONECT      C13    3 C1   C12  H11
CONECT      C12    3 C4   C13  N6
CONECT      C3     3 C2   C4   H12
CONECT      N6     2 C5   C12
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H5     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H9     1 N
CONECT      H10    1 N2
CONECT      H11    1 C13
CONECT      H12    1 C3
CONECT      C7     4 C6   N5   H8   H13
CONECT      N5     3 C7   C9   C15
CONECT      C9     4 N5   C10  H14  H15
CONECT      C10    4 C9   O1   H16  H17
CONECT      O1     2 C10  C14
CONECT      C14    4 O1   C15  H18  H19
CONECT      C15    4 N5   C14  H20  H21
CONECT      H8     1 C7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
END   
HET    6N2             43
HETNAM     6N2 N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5
HETNAM   2 6N2 -yl)guanidine
FORMUL      6N2    C14 H21 N7 O1

RESIDUE   6N3     72
CONECT      C1     4 C3   C2   C    H1
CONECT      C6     3 C7   N2   N
CONECT      C7     3 C6   C8   H2
CONECT      C9     3 C5   C8   C10
CONECT      C5     3 C9   N    O
CONECT      C4     4 C3   O    H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C12    4 C11  C20  C13  H7
CONECT      C2     4 C1   H8   H9   H10
CONECT      O4     1 C26
CONECT      C26    3 O4   O3   C25
CONECT      O3     2 C26  H11
CONECT      C25    4 C26  C22  C23  H12
CONECT      C22    4 C25  C21  C23  H13
CONECT      C21    4 C22  N2   H14  H15
CONECT      C23    4 C25  C22  C24  H16
CONECT      C24    4 C23  N2   H17  H18
CONECT      N2     3 C6   C21  C24
CONECT      N      2 C6   C5
CONECT      C8     3 C7   C9   H19
CONECT      O      2 C5   C4
CONECT      C      4 C1   H20  H21  H22
CONECT      C10    3 C9   O1   N1
CONECT      O1     1 C10
CONECT      N1     3 C10  C11  H23
CONECT      C11    4 C12  N1   C16  H24
CONECT      C16    4 C11  C15  C17  H25
CONECT      C15    4 C16  C14  H26  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    4 C17  O2   C20  C19
CONECT      O2     2 C18  H30
CONECT      C20    4 C12  C18  H31  H32
CONECT      C19    4 C18  C14  H33  H34
CONECT      C14    4 C15  C19  C13  H35
CONECT      C13    4 C12  C14  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C12
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 O3
CONECT      H12    1 C25
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C8
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 N1
CONECT      H24    1 C11
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 O2
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C14
CONECT      H36    1 C13
CONECT      H37    1 C13
END   
HET    6N3             72
HETNAM     6N3 (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5
HETNAM   2 6N3 -oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicy
HETNAM   3 6N3 clo[3.1.0]hexane-6-carboxylic acid
FORMUL      6N3    C27 H37 N3 O5

RESIDUE   6N4     23
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   S10
CONECT      N9     3 C4   C8   H9
CONECT      S10    2 C8   C11
CONECT      C11    4 S10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 O13
END   
HET    6N4             23
HETNAM     6N4 2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ETHANOL
FORMUL      6N4    C9 H10 N2 O1 S1

RESIDUE   6N5     88
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   N22  C9   H5
CONECT      C10    4 C9   C11  C12  H6
CONECT      C24    4 N25  C40  C23  H7
CONECT      C26    3 C27  O39  N25
CONECT      C59    4 C58  H8   H9   H10
CONECT      C58    3 C59  C57  C50
CONECT      C57    3 C58  C56  C52
CONECT      C56    3 C57  C55  H11
CONECT      C55    3 C56  C54  H12
CONECT      C54    4 C55  C53  H13  H14
CONECT      C53    3 C54  C52  H15
CONECT      C52    3 C57  C53  C51
CONECT      C51    3 C52  C50  H16
CONECT      C50    3 C58  C51  C60
CONECT      C60    3 C50  O61  N28
CONECT      O61    1 C60
CONECT      N28    3 C60  C27  H17
CONECT      C27    4 C26  N28  C38  H18
CONECT      C38    4 C27  H19  H20  H21
CONECT      O39    1 C26
CONECT      N25    3 C24  C26  H22
CONECT      C40    4 C24  C41  H23  H24
CONECT      C41    3 C40  C48  C42
CONECT      C48    3 C41  C47  H25
CONECT      C47    3 C48  C44  H26
CONECT      C44    3 C47  O45  C43
CONECT      O45    2 C44  C46
CONECT      C46    4 O45  H27  H28  H29
CONECT      C43    3 C44  C42  H30
CONECT      C42    3 C41  C43  H31
CONECT      C23    3 C24  O49  N22
CONECT      O49    1 C23
CONECT      N22    3 C8   C23  H32
CONECT      C3     3 C4   C2   H33
CONECT      C2     3 C3   C1   H34
CONECT      C1     3 C6   C2   H35
CONECT      C9     4 C8   C10  O21  H36
CONECT      O21    2 C9   H37
CONECT      C11    4 C10  H38  H39  H40
CONECT      C12    4 C10  O13  H41  H42
CONECT      O13    2 C12  H43
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C24
CONECT      H8     1 C59
CONECT      H9     1 C59
CONECT      H10    1 C59
CONECT      H11    1 C56
CONECT      H12    1 C55
CONECT      H13    1 C54
CONECT      H14    1 C54
CONECT      H15    1 C53
CONECT      H16    1 C51
CONECT      H17    1 N28
CONECT      H18    1 C27
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C38
CONECT      H22    1 N25
CONECT      H23    1 C40
CONECT      H24    1 C40
CONECT      H25    1 C48
CONECT      H26    1 C47
CONECT      H27    1 C46
CONECT      H28    1 C46
CONECT      H29    1 C46
CONECT      H30    1 C43
CONECT      H31    1 C42
CONECT      H32    1 N22
CONECT      H33    1 C3
CONECT      H34    1 C2
CONECT      H35    1 C1
CONECT      H36    1 C9
CONECT      H37    1 O21
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H41    1 C12
CONECT      H42    1 C12
CONECT      H43    1 O13
END   
HET    6N5             88
HETNAM     6N5 ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S
HETNAM   2 6N5 },3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pent
HETNAM   3 6N5 an-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxi
HETNAM   4 6N5 danylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxa
HETNAM   5 6N5 mide
FORMUL      6N5    C36 H43 N3 O6

RESIDUE   6N6     16
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S4   C6
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   H5
CONECT      C6     3 C3   N7   S10
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   C9
CONECT      C9     3 N8   S10  N11
CONECT      S10    2 C6   C9
CONECT      N11    3 C9  HN11 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    6N6             16
HETNAM     6N6 5-(2-thienyl)-1,3,4-thiadiazol-2-amine
FORMUL      6N6    C6 H5 N3 S2

RESIDUE   6N8     43
CONECT      C1     3 C2   C6   H1
CONECT      C21    3 C20  C22  H21
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C20    3 C21  C19  H20
CONECT      C22    3 C21  C23  H22
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      C4     3 C3   C5   C7
CONECT      C18    3 C19  C23  C7
CONECT      C11    3 N13  N10  O12
CONECT      C15    3 C16  C14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C14    3 C15  N13  H14
CONECT      C17    3 C16  N13  H17
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C9     4 C8   N10 H91C H92C
CONECT      C7     4 C4   C18  C8   H7
CONECT      N13    3 C11  C14  C17
CONECT      N10    3 C11  C9   H10
CONECT      O12    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    6N8             43
HETNAM     6N8 N-(3,3-DIPHENYLPROPYL)PYRROLIDINE-1-CARBOXAMIDE
FORMUL      6N8    C20 H20 N2 O1

RESIDUE   6N9     55
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C08  C12  F14
CONECT      C17    3 C22  C16  C19
CONECT      C20    3 C19  N21  N26
CONECT      C22    3 C17  N21 H221
CONECT      C24    3 C23  C25  C27
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  S04 H032 H031
CONECT      S04    4 C03  N05  O06  O07
CONECT      N05    3 S04  C08 H051
CONECT      O06    1 S04
CONECT      O07    1 S04
CONECT      C08    3 C13  N05  C09
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12  F15
CONECT      C12    3 C13  C11  C16
CONECT      F14    1 C13
CONECT      F15    1 C11
CONECT      C16    3 C17  C12  O18
CONECT      O18    1 C16
CONECT      C19    3 C17  C20  C23
CONECT      N21    3 C20  C22  H1
CONECT      C23    3 C24  C19 H231
CONECT      C25    3 C24  N26 H251
CONECT      N26    2 C20  C25
CONECT      C27    3 C24  C28  C32
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31  O33
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C27  C31 H321
CONECT      O33    2 C30  C34
CONECT      C34    4 O33 H342  H2  H341
CONECT     H101    1 C10
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H051    1 N05
CONECT     H091    1 C09
CONECT      H1     1 N21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H342    1 C34
CONECT      H2     1 C34
CONECT     H341    1 C34
END   
HET    6N9             55
HETNAM     6N9 N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b
HETNAM   2 6N9 ]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
FORMUL      6N9    C24 H21 F2 N3 O4 S

RESIDUE   6NA     20
CONECT      CA     4 C    CB  HAC1 HAC2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   C6  HDC1 HDC2
CONECT      C6     4 CD  H6C1 H6C2 H6C3
CONECT      OXT    2 C    HXT
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HXT    1 OXT
END   
HET    6NA             20
HETNAM     6NA HEXANOIC ACID
FORMUL      6NA    C6 H12 O2

RESIDUE   6NB    122
CONECT      C10    3 N01  N02  C09
CONECT      C13    3 N02  C12  H1
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C15  C19  F01
CONECT      C21    4 C22  S01  H3   H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C24    4 C25  O04  H7   H8
CONECT      C26    4 C27  O05  H9   H10
CONECT      C28    4 C29  O06  H11  H12
CONECT      N01    2 C10  C11
CONECT      N02    3 C10  C13  H49
CONECT      N03    3 C19  S01  H13
CONECT      N04    2 C39  C40
CONECT      N05    3 C39  C42  H14
CONECT      N      3 C48  S    H15
CONECT      C01    3 C02  C06  O04
CONECT      C02    3 C01  C03  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H18
CONECT      C06    3 C01  C05  H19
CONECT      C07    3 C04  C08  C11
CONECT      C08    3 C07  C09  H20
CONECT      C09    3 C10  C08  C12
CONECT      C11    3 N01  C07  H21
CONECT      C12    3 C13  C09  C14
CONECT      C14    3 C15  C12  O01
CONECT      C16    3 C15  C17  F02
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C20  N03  C18
CONECT      C23    4 C22  H24  H25  H26
CONECT      C25    4 C24  O05  H27  H28
CONECT      C27    4 C26  O06  H29  H30
CONECT      C29    4 C28  O07  H31  H32
CONECT      C30    3 C31  C35  O07
CONECT      C31    3 C30  C32  H33
CONECT      C32    3 C31  C33  H34
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H35
CONECT      C35    3 C30  C34  H36
CONECT      C36    3 C33  C37  C40
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C41
CONECT      C39    3 N04  N05  C38
CONECT      C40    3 N04  C36  H38
CONECT      C41    3 C38  C42  C43
CONECT      C42    3 N05  C41  H39
CONECT      C43    3 C41  C44  O08
CONECT      C44    3 C43  C45  C49
CONECT      C45    3 C44  C46  F
CONECT      C46    3 C45  C47  H40
CONECT      C47    3 C46  C48  H41
CONECT      C48    3 N    C47  C49
CONECT      C49    3 C44  C48  F03
CONECT      C50    4 C51  S    H42  H43
CONECT      C51    4 C50  C    H44  H45
CONECT      C      4 C51  H46  H47  H48
CONECT      O01    1 C14
CONECT      O02    1 S01
CONECT      O03    1 S01
CONECT      O04    2 C24  C01
CONECT      O05    2 C26  C25
CONECT      O06    2 C28  C27
CONECT      O07    2 C29  C30
CONECT      O08    1 C43
CONECT      O09    1 S
CONECT      O      1 S
CONECT      F01    1 C20
CONECT      F02    1 C16
CONECT      F03    1 C49
CONECT      F      1 C45
CONECT      S01    4 C21  N03  O02  O03
CONECT      S      4 N    C50  O09  O
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 N03
CONECT      H14    1 N05
CONECT      H15    1 N
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C05
CONECT      H19    1 C06
CONECT      H20    1 C08
CONECT      H21    1 C11
CONECT      H23    1 C18
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C40
CONECT      H39    1 C42
CONECT      H40    1 C46
CONECT      H41    1 C47
CONECT      H42    1 C50
CONECT      H43    1 C50
CONECT      H44    1 C51
CONECT      H45    1 C51
CONECT      H46    1 C
CONECT      H47    1 C
CONECT      H48    1 C
CONECT      H49    1 N02
END   
HET    6NB            122
HETNAM     6NB N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phen
HETNAM   2 6NB ylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-di
HETNAM   3 6NB fluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
FORMUL      6NB    C52 H48 F4 N6 O10 S2

RESIDUE   6NC    121
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C08  C12  F14
CONECT      C17    3 C22  C16  C19
CONECT      C20    3 C19  N21  N26
CONECT      C22    3 C17  N21 H221
CONECT      C24    3 C23  C25  C27
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 C02 H012 H011 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  S04 H032 H031
CONECT      S04    4 C03  N05  O06  O07
CONECT      N05    3 S04  C08 H051
CONECT      O06    1 S04
CONECT      O07    1 S04
CONECT      C08    3 C13  N05  C09
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12  F15
CONECT      C12    3 C13  C11  C16
CONECT      F14    1 C13
CONECT      F15    1 C11
CONECT      C16    3 C17  C12  O18
CONECT      O18    1 C16
CONECT      C19    3 C17  C20  C23
CONECT      N21    3 C20  C22  H1
CONECT      C23    3 C24  C19 H231
CONECT      C25    3 C24  N26 H251
CONECT      N26    2 C20  C25
CONECT      C27    3 C24  C28  C32
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31  C33
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C27  C31 H321
CONECT      C33    4 C30  N34 H332 H331
CONECT      N34    3 C33  C35 H341
CONECT      C35    3 N34  C36  O74
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39 H382 H381
CONECT      C39    3 C38  N40  O75
CONECT      N40    3 C39  C41 H401
CONECT      C41    4 N40  C71 H411 H412
CONECT      C42    4 C43 H421 H423 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  S45 H442 H441
CONECT      S45    4 C44  N46  O47  O48
CONECT      N46    3 S45  C49 H461
CONECT      O47    1 S45
CONECT      O48    1 S45
CONECT      C49    3 N46  C50  C54
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C50  C52 H511
CONECT      C52    3 C51  C53  F56
CONECT      C53    3 C52  C54  C57
CONECT      C54    3 C49  C53  F55
CONECT      F55    1 C54
CONECT      F56    1 C52
CONECT      C57    3 C53  C58  O59
CONECT      C58    3 C57  C60  C63
CONECT      O59    1 C57
CONECT      C60    3 C58  C61  C64
CONECT      C61    3 C60  N62  N67
CONECT      N62    3 C61  C63  H2
CONECT      C63    3 C58  N62 H631
CONECT      C64    3 C60  C65 H641
CONECT      C65    3 C64  C66  C68
CONECT      C66    3 C65  N67 H661
CONECT      N67    2 C61  C66
CONECT      C68    3 C65  C69  C73
CONECT      C69    3 C68  C70 H691
CONECT      C70    3 C69  C71 H701
CONECT      C71    3 C41  C70  C72
CONECT      C72    3 C71  C73 H721
CONECT      C73    3 C68  C72 H731
CONECT      O74    1 C35
CONECT      O75    1 C39
CONECT     H101    1 C10
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H051    1 N05
CONECT     H091    1 C09
CONECT      H1     1 N21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 N34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H401    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H461    1 N46
CONECT     H501    1 C50
CONECT     H511    1 C51
CONECT      H2     1 N62
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H661    1 C66
CONECT     H691    1 C69
CONECT     H701    1 C70
CONECT     H721    1 C72
CONECT     H731    1 C73
END   
HET    6NC            121
HETNAM     6NC 2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfon
HETNAM   2 6NC yl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]
HETNAM   3 6NC methyl}acetamide)
FORMUL      6NC    C52 H46 F4 N8 O9 S2

RESIDUE   6ND     47
CONECT      C10    3 C11  C09  N15
CONECT      C11    3 C10  C26  N12
CONECT      C13    3 C14  C16  N12
CONECT      C14    3 C13  N15  H1
CONECT      C16    3 C13  O17  N18
CONECT      C22    3 C25  S21  N23
CONECT      C24    3 C20  N23  H2
CONECT      C25    4 C22  H3   H4   H5
CONECT      C26    4 C11  H6   H7   H8
CONECT      C01    3 C02  C06  F30
CONECT      C02    3 C01  C03  F29
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  H11
CONECT      S07    4 C04  N08  O27  O28
CONECT      N08    3 S07  C09  H12
CONECT      C09    4 C10  N08  H13  H14
CONECT      N12    2 C11  C13
CONECT      N15    2 C10  C14
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H15
CONECT      C19    4 N18  C20  H16  H17
CONECT      C20    3 C24  C19  S21
CONECT      S21    2 C22  C20
CONECT      N23    2 C22  C24
CONECT      O27    1 S07
CONECT      O28    1 S07
CONECT      F29    1 C02
CONECT      F30    1 C01
CONECT      H1     1 C14
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 N08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 N18
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    6ND             47
HETNAM     6ND 5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methy
HETNAM   2 6ND l-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carbo
HETNAM   3 6ND xamide
FORMUL      6ND    C18 H17 F2 N5 O3 S2

RESIDUE   6NE     46
CONECT      C6     3 C4   C7   C11
CONECT      C8     3 C9   C7   C12
CONECT      N5     3 C1   C4   H1
CONECT      C9     3 C8   C15  C10
CONECT      O6'    2 C6'  H2
CONECT      C6'    4 O6'  C5'  H3   H4
CONECT      C5'    4 C6'  C4'  O5'  H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  H7
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 O5'  C2'  C1   H8
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C4'  C2'  O3'  H11
CONECT      O3'    2 C3'  H12
CONECT      C1     3 N5   C1'  N2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H14
CONECT      C4     3 C6   N5   C3
CONECT      C7     3 C6   C8   H15
CONECT      C12    3 C8   C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C9   C14  H19
CONECT      C10    3 C9   C11  H20
CONECT      C11    3 C6   C10  H21
CONECT      H1     1 N5
CONECT      H2     1 O6'
CONECT      H3     1 C6'
CONECT      H4     1 C6'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 O4'
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H14    1 C3
CONECT      H15    1 C7
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C10
CONECT      H21    1 C11
END   
HET    6NE             46
HETNAM     6NE (1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-y
HETNAM   2 6NE l]-D-glucitol
FORMUL      6NE    C19 H20 N2 O5

RESIDUE   6NF     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  N12
CONECT      N10    2 C9   N11
CONECT      N11    3 C7   N10  H11
CONECT      N12    3 C9   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15  C19  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C14  C18 H191 H192
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    6NF             39
HETNAM     6NF N-(CYCLOHEXYLMETHYL)-3-(4-PYRIDYL)-1H-PYRAZOL-5-AMINE
FORMUL      6NF    C15 H20 N4

RESIDUE   6NG     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C6   O8   H4   H5
CONECT      C9     3 N11  O8   O10
CONECT      C12    4 P13  N11  H6   H7
CONECT      C19    4 C20  C21  C18  H8
CONECT      C20    4 C19  H9   H10  H11
CONECT      C21    4 C19  H12  H13  H14
CONECT      C22    3 C17  N24  O23
CONECT      C27    4 C26  H15  H16  H17
CONECT      N16    3 C17  P13  H18
CONECT      C17    4 C22  N16  C18  H19
CONECT      N24    3 C22  C25  H20
CONECT      C25    4 N24  C26  H21  H22
CONECT      C26    4 C27  C25  C28  H23
CONECT      C28    4 C26  C29  C30  C31
CONECT      C29    4 C28  H24  H25  H26
CONECT      C30    4 C28  H27  H28  H29
CONECT      C31    4 C28  H30  H31  H32
CONECT      O23    1 C22
CONECT      C18    4 C19  C17  H33  H34
CONECT      P13    4 C12  N16  O14  O15
CONECT      C6     3 C1   C7   C5
CONECT      C5     3 C6   C4   H35
CONECT      C4     3 C3   C5   H36
CONECT      O14    1 P13
CONECT      O15    2 P13  H37
CONECT      N11    3 C9   C12  H38
CONECT      O8     2 C7   C9
CONECT      O10    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 N16
CONECT      H19    1 C17
CONECT      H20    1 N24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C5
CONECT      H36    1 C4
xxCONECT      H37    1 O15
CONECT      H38    1 N11
END   
HET    6NG             69
HETNAM     6NG N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)
HETNAM   2 6NG phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
FORMUL      6NG    C22 H38 N3 O5 P1

RESIDUE   6NH     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     2 C7   HN2
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C5'
CONECT      C5'    3 C8   C4'  N1'
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  H4'
CONECT      C3'    3 C4'  N2'  C1B
CONECT      N2'    3 C3'  N1'  H2'
CONECT      N1'    2 C5'  N2'
CONECT      C1B    3 C3'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4'    1 O4'
CONECT      H2'    1 N2'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    6NH             38
HETNAM     6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOL
HETNAM   2 6NH E-5-CARBOXAMIDINE
FORMUL      6NH    C17 H14 N6 O1

RESIDUE   6NI     17
CONECT      C6     3 C7   C5   N10
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H41
CONECT      C5     3 C6   C4   H51
CONECT      N1     3 C8   N2  HN11
CONECT      N2     2 N1   C3
CONECT      C3     3 C9   N2   H31
CONECT      N10    3 C6   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN11    1 N1
CONECT      H31    1 C3
END   
HET    6NI             17
HETNAM     6NI 6-NITROINDAZOLE
FORMUL      6NI    C7 H5 N3 O2

RESIDUE   6NJ     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  N17
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  N17 HN16
CONECT      N17    2 C9   N16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN16    1 N16
END   
HET    6NJ             31
HETNAM     6NJ 3-(2-phenylethyl)-1H-indazole
FORMUL      6NJ    C15 H14 N2

RESIDUE   6NK     40
CONECT      C1     3 C2   C13  C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C12  N2
CONECT      N5     3 C12  C5   H3
CONECT      C12    3 C4   N5   C13
CONECT      C13    3 C1   C12  H4
CONECT      O      1 C
CONECT      C      3 C1   O    N1
CONECT      N1     3 C    H5   H6
CONECT      C5     3 N5   N2   N3
CONECT      N2     2 C4   C5
CONECT      N3     3 C5   C6   H8
CONECT      C6     4 N3   C7   H9   H10
CONECT      C7     4 C6   H11  H12  N4
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 N5
CONECT      H4     1 C13
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H8     1 N3
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      N4     3 C7   C9   C15
CONECT      C9     4 N4   C10  H7   H13
CONECT      C10    4 C9   O1   H14  H15
CONECT      O1     2 C10  C14
CONECT      C14    4 O1   C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      H7     1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
END   
HET    6NK             40
HETNAM     6NK 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-c
HETNAM   2 6NK arboxamide
FORMUL      6NK    C14 H19 N5 O2

RESIDUE   6NL     43
CONECT      CAI    4 OAH  HAK  HAJ  HAI
CONECT      OAH    2 CAI  CAE
CONECT      CAE    3 OAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  OAG
CONECT      CAA    3 CAF  CAB  HAA
CONECT      OAG    2 CAF  HAG
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAA  CAC  CAJ
CONECT      CAJ    3 CAB  CAK  HAL
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    4 CAK  HAO  HAN  HAM
CONECT      CAL    3 CAK  OAN  CAO
CONECT      OAN    1 CAL
CONECT      CAO    3 CAL  CAT  CAP
CONECT      CAT    3 CAO  CAS  HAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  OAW  CAR
CONECT      OAW    2 CAQ  CAX
CONECT      CAX    4 OAW  OAY  HAY  HAZ
CONECT      OAY    2 CAX  CAR
CONECT      CAR    3 CAQ  OAY  CAS
CONECT      CAS    3 CAT  CAR  OAU
CONECT      OAU    2 CAS  CAV
CONECT      CAV    4 OAU  HAV  HAW  HAX
CONECT      HAK    1 CAI
CONECT      HAJ    1 CAI
CONECT      HAI    1 CAI
CONECT      HAA    1 CAA
CONECT      HAG    1 OAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAL    1 CAJ
CONECT      HAO    1 CAM
CONECT      HAN    1 CAM
CONECT      HAM    1 CAM
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAY    1 CAX
CONECT      HAZ    1 CAX
CONECT      HAV    1 CAV
CONECT      HAW    1 CAV
CONECT      HAX    1 CAV
END   
HET    6NL             43
HETNAM     6NL (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-
HETNAM   2 6NL benzodioxol-5-yl)-2-methylprop-2-en-1-one
FORMUL      6NL    C19 H18 O6

RESIDUE   6NM     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C17    3 C18  C16  H17
CONECT      C21    3 C20  C16  H21
CONECT      C4     3 C3   C5   H4
CONECT      C18    3 C17  N19  H18
CONECT      C20    3 C21  N19  H20
CONECT      C13    3 C12  N14  H13
CONECT      C3     3 C2   C4   C11
CONECT      C16    3 C17  C21  C12
CONECT      C12    3 C13  C16  C11
CONECT      C5     3 C6   C4   C7
CONECT      C11    3 C3   C12  N15
CONECT      C7     4 C5   F8   F9   F10
CONECT      N19    2 C18  C20
CONECT      N15    3 C11  N14  H15
CONECT      N14    2 C13  N15
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 N15
END   
HET    6NM             31
HETNAM     6NM 4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridi
HETNAM   2 6NM ne
FORMUL      6NM    C15 H10 F3 N3

RESIDUE   6NN     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C6   O8   H4   H5
CONECT      C9     3 N11  O10  O8
CONECT      C12    4 P13  N11  H6   H7
CONECT      C19    4 C20  C21  C18  H8
CONECT      C20    4 C19  H9   H10  H11
CONECT      C21    4 C19  H12  H13  H14
CONECT      C22    3 C17  O23  N24
CONECT      C27    4 C26  H15  H16  H17
CONECT      O15    1 P13
CONECT      P13    4 C12  O15  N16  O14
CONECT      C6     3 C1   C7   C5
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C6   C4   H19
CONECT      N16    3 P13  C17  H20
CONECT      C17    4 C22  N16  C18  H21
CONECT      C18    4 C19  C17  H22  H23
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26  H25  H26
CONECT      C26    4 C27  C25  C28  H27
CONECT      C28    4 C26  C29  H28  H29
CONECT      C29    4 C28  H30  H31  H32
CONECT      O14    2 P13  H33
CONECT      N11    3 C9   C12  H34
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 N16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
xxCONECT      H33    1 O14
CONECT      H34    1 N11
END   
HET    6NN             63
HETNAM     6NN P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-
HETNAM   2 6NN 1-(((R)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphon
HETNAM   3 6NN amidic acid
FORMUL      6NN    C20 H34 N3 O5 P1

RESIDUE   6NO    183
CONECT      C01    3 O01  C02  C06
CONECT      O01    2 C01  H1
CONECT      C02    3 C01  CL2  C03
CONECT      CL2    1 C02
CONECT      C03    3 C02  O03  C04
CONECT      O03    2 C03  C07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  CL1
CONECT      CL1    1 C06
CONECT      C07    4 O03  H2   H3   H4
CONECT      C08    4 C05  H5   H6   H7
CONECT      C09    3 C04  O09  O13
CONECT      O09    1 C09
CONECT      C10    4 C11  O14  O19  H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  O12  C13  H11
CONECT      O12    2 C12  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C09  C13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C10  C14
CONECT      C15    4 C14  H15  H16  H17
CONECT      C16    4 C17  O20  O24  O25
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C17  O18  C19  H20
CONECT      O18    2 C18  H21
CONECT      C19    4 C18  O19  C20  H22
CONECT      O19    2 C10  C19
CONECT      C20    4 C19  O20  C21  H23
CONECT      O20    2 C16  C20
CONECT      C21    4 C20  H24  H25  H26
CONECT      C22    4 C23  O26  O31  H27
CONECT      C23    4 C22  C24  H28  H29
CONECT      C24    4 C23  O24  C25  C27
CONECT      O24    2 C16  C24
CONECT      C25    4 C24  O25  C26  H30
CONECT      O25    2 C16  C25
CONECT      C26    4 C25  O26  C28  H31
CONECT      O26    2 C22  C26
CONECT      C27    4 C24  H32  H33  H34
CONECT      C28    4 C26  H35  H36  H37
CONECT      C29    4 C30  O33  O39  H38
CONECT      C30    4 C29  O30  C31  H39
CONECT      O30    2 C30  H40
CONECT      C31    4 C30  O31  C32  H41
CONECT      O31    2 C22  C31
CONECT      C32    4 C31  O32  C33  H42
CONECT      O32    2 C32  C34
CONECT      C33    4 C32  O33  C35  H43
CONECT      O33    2 C29  C33
CONECT      C34    4 O32  H44  H45  H46
CONECT      C35    4 C33  H47  H48  H49
CONECT      C36    4 C37  O40  O44  H50
CONECT      C37    4 C36  O37  C38  H51
CONECT      O37    2 C37  C41
CONECT      C38    4 C37  O38  C39  H52
CONECT      O38    2 C38  H53
CONECT      C39    4 C38  O39  C40  H54
CONECT      O39    2 C29  C39
CONECT      C40    4 C39  O40  C42  H55
CONECT      O40    2 C36  C40
CONECT      C41    4 O37  H56  H57  H58
CONECT      C42    4 C40  O42  H59  H60
CONECT      O42    2 C42  C43
CONECT      C43    4 O42  H61  H62  H63
CONECT      C44    4 O44  C45  O48  H64
CONECT      O44    2 C36  C44
CONECT      C45    4 C44  O45  C46  H65
CONECT      O45    2 C45  C71
CONECT      C46    4 C45  O46  C47  H66
CONECT      O46    2 C46  C49
CONECT      C47    4 C46  O47  C48  H67
CONECT      O47    2 C47  C49
CONECT      C48    4 C47  O48  H68  H69
CONECT      O48    2 C44  C48
CONECT      C49    4 O46  O47  C50  O53
CONECT      C50    4 C49  O50  C51  H70
CONECT      O50    2 C50  C54
CONECT      C51    4 C50  O51  C52  H71
CONECT      O51    2 C51  C54
CONECT      C52    4 C51  O52  C53  C75
CONECT      O52    2 C52  H72
CONECT      C53    4 C52  O53  C77  H73
CONECT      O53    2 C49  C53
CONECT      C54    4 O50  O51  H74  H75
CONECT      C71    3 O45  O71  C72
CONECT      O71    1 C71
CONECT      C72    4 C71  C73  C74  H76
CONECT      C73    4 C72  H77  H78  H79
CONECT      C74    4 C72  H80  H81  H82
CONECT      C75    3 C52  O75  C76
CONECT      O75    1 C75
CONECT      C76    4 C75  H83  H84  H85
CONECT      C77    4 C53  H86  H87  H88
CONECT      H1     1 O01
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 O18
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C30
CONECT      H40    1 O30
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C34
CONECT      H47    1 C35
CONECT      H48    1 C35
CONECT      H49    1 C35
CONECT      H50    1 C36
CONECT      H51    1 C37
CONECT      H52    1 C38
CONECT      H53    1 O38
CONECT      H54    1 C39
CONECT      H55    1 C40
CONECT      H56    1 C41
CONECT      H57    1 C41
CONECT      H58    1 C41
CONECT      H59    1 C42
CONECT      H60    1 C42
CONECT      H61    1 C43
CONECT      H62    1 C43
CONECT      H63    1 C43
CONECT      H64    1 C44
CONECT      H65    1 C45
CONECT      H66    1 C46
CONECT      H67    1 C47
CONECT      H68    1 C48
CONECT      H69    1 C48
CONECT      H70    1 C50
CONECT      H71    1 C51
CONECT      H72    1 O52
CONECT      H73    1 C53
CONECT      H74    1 C54
CONECT      H75    1 C54
CONECT      H76    1 C72
CONECT      H77    1 C73
CONECT      H78    1 C73
CONECT      H79    1 C73
CONECT      H80    1 C74
CONECT      H81    1 C74
CONECT      H82    1 C74
CONECT      H83    1 C76
CONECT      H84    1 C76
CONECT      H85    1 C76
CONECT      H86    1 C77
CONECT      H87    1 C77
CONECT      H88    1 C77
END   
HET    6NO            183
HETNAM     6NO Avilamycin
FORMUL      6NO    C61 H88 Cl2 O32

RESIDUE   6NP     62
CONECT      C1     3 N1   C4   N4
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 N2   C3   C17
CONECT      C3     3 C2   C5   C4
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N3   H7
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C4     3 C1   C3   H4
CONECT      C10    4 C16  C27 H101 H102
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C11  C15
CONECT      C17    3 C2   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C27    4 C10  C28  N5   H27
CONECT      C28    4 C27  N4  H281 H282
CONECT      N4     3 C1   C28  C29
CONECT      C29    4 N4   C30 H291 H292
CONECT      C30    4 C29  N5  H301 H302
CONECT      N5     3 C27  C30  HN5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN5    1 N5
END   
HET    6NP             62
HETNAM     6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PY
HETNAM   2 6NP RIDIN-4-YL)PYRAZINE
FORMUL      6NP    C30 H27 N5

RESIDUE   6NQ     47
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    2 PG   H2
CONECT      O2G    2 PG   H3
CONECT      O3G    1 PG
CONECT      PB     4 O1B  O2B  N3B  O3A
CONECT      O1B    2 PB   H4
CONECT      O2B    1 PB
CONECT      N3B    3 PG   PB   H5
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   H6
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H7   H8
CONECT      C4'    4 C5'  O4'  C3'  H9
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H10
CONECT      O3'    2 C3'  H11
CONECT      C2'    4 C3'  BR   C1'  H12
CONECT      BR     1 C2'
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H14  H15
CONECT      C2     3 N1   N3   H16
CONECT      H1     1 C8
xxCONECT      H2     1 O1G
xxCONECT      H3     1 O2G
xxCONECT      H4     1 O1B
CONECT      H5     1 N3B
xxCONECT      H6     1 O1A
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C4'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C2'
CONECT      H13    1 C1'
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C2
END   
HET    6NQ             47
HETNAM     6NQ 2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphos
HETNAM   2 6NQ phoric acid
FORMUL      6NQ    C10 H16 Br1 N6 O11 P3

RESIDUE   6NR     48
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C7     3 C5   C8   CN
CONECT      C8     3 C7   N9   H1
CONECT      N3     2 C4   C2
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    H2
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   SD   H9   H10
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4'  H11  H12
CONECT      C4'    4 C5'  C3'  O4'  H13
CONECT      C3'    4 C4'  O3'  C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      C2'    4 C3'  O2'  C1'  H16
CONECT      O2'    2 C2'  H17
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H18
CONECT      N9     3 C4   C8   C1'
CONECT      C2     3 N1   N3   H19
CONECT      CN     2 C7   NN
CONECT      NN     1 CN
CONECT      N6     3 C6   H20  H21
CONECT      H1     1 C8
CONECT      H2     1 O
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
CONECT      H18    1 C1'
CONECT      H19    1 C2
CONECT      H20    1 N6
CONECT      H21    1 N6
END   
HET    6NR             48
HETNAM     6NR (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-aza
HETNAM   2 6NR nyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxida
HETNAM   3 6NR nyl)oxolan-2-yl]methylsulfanyl]butanoic acid
FORMUL      6NR    C16 H20 N6 O5 S1

RESIDUE   6NS     46
CONECT      F2     1 C9
CONECT      C9     3 F2   C10  C8
CONECT      C10    3 C9   N2   H1
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   N3   C12
CONECT      N3     2 C11  C8
CONECT      C8     3 C9   N3   N1
CONECT      N1     3 C8   C5   H2
CONECT      C5     4 N1   C6   C2   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     3 C6   O2   O1
CONECT      O2     2 C7   H6
CONECT      O1     1 C7
CONECT      C2     4 C5   C4   C3   C1
CONECT      C4     4 C2   H7   H8   H9
CONECT      C3     4 C2   H10  H11  H12
CONECT      C1     4 C2   H13  H14  H15
CONECT      C12    3 C11  C15  C13
CONECT      C15    3 C12  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  F1   C18
CONECT      F1     1 C17
CONECT      C18    3 C17  N5   H17
CONECT      N5     2 C18  C14
CONECT      C14    3 C15  N5   N4
CONECT      N4     3 C14  C13  H18
CONECT      C13    3 C12  N4   H19
CONECT      H1     1 C10
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O2
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 N4
CONECT      H19    1 C13
END   
HET    6NS             46
HETNAM     6NS (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,
HETNAM   2 6NS 3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pen
HETNAM   3 6NS tanoic acid
FORMUL      6NS    C18 H19 F2 N5 O2

RESIDUE   6NT     16
CONECT      O21    1 NO1
CONECT      NO1    3 O21  O11  C5
CONECT      O11    1 NO1
CONECT      C5     3 NO1  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C7   N1   C3A
CONECT      N1     2 C7A  N2
CONECT      C3A    3 C7A  C4   N3
CONECT      C4     3 C5   C3A  H4
CONECT      N3     3 C3A  N2   H3
CONECT      N2     2 N1   N3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H3     1 N3
END   
HET    6NT             16
HETNAM     6NT 6-NITROBENZOTRIAZOLE
FORMUL      6NT    C6 H4 N4 O2

RESIDUE   6NU     47
CONECT      F2     1 C10
CONECT      C10    3 F2   C11  C9
CONECT      C11    3 C10  N2   H1
CONECT      N2     2 C11  C12
CONECT      C12    3 N2   N3   C13
CONECT      N3     2 C12  C9
CONECT      C9     3 C10  N3   N1
CONECT      N1     3 C9   C6   H2
CONECT      C6     4 N1   C7   C2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     3 C7   O2   O1
CONECT      O2     2 C8   H6
CONECT      O1     1 C8
CONECT      C2     4 C6   C5   C3   C1
CONECT      C5     4 C2   C4   H7   H8
CONECT      C4     4 C5   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C1     4 C2   H13  H14  H15
CONECT      C13    3 C12  C16  C14
CONECT      C16    3 C13  C17  C15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  F1   C19
CONECT      F1     1 C18
CONECT      C19    3 C18  N5   H17
CONECT      N5     2 C19  C15
CONECT      C15    3 C16  N5   N4
CONECT      N4     3 C15  C14  H18
CONECT      C14    3 C13  N4   H19
CONECT      H1     1 C11
CONECT      H2     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 O2
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 N4
CONECT      H19    1 C14
END   
HET    6NU             47
HETNAM     6NU (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,
HETNAM   2 6NU 3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclo
HETNAM   3 6NU butyl)propanoic acid
FORMUL      6NU    C19 H19 F2 N5 O2

RESIDUE   6NV     88
CONECT      N1     3 C44  C2   H1
CONECT      C4     3 C5   C3   C11
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C10  O8
CONECT      C10    3 C7   C11  H4
CONECT      C15    4 N14  C16  C23  H5
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  H8
CONECT      C26    4 C25  H9   H10  H11
CONECT      C29    4 C30  H12  H13  H14
CONECT      C30    3 C29  C31  C38
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    4 C33  C35  H17  H18
CONECT      C35    3 C34  C36  H19
CONECT      C36    3 C31  C35  C37
CONECT      C37    3 C36  C38  H20
CONECT      C38    3 C30  C37  C39
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H21
CONECT      C42    4 N41  C43  C44  H22
CONECT      C43    4 C42  H23  H24  H25
CONECT      C44    3 N1   C42  O45
CONECT      O45    1 C44
CONECT      C2     4 N1   C3   C12  H26
CONECT      C3     4 C4   C2   H27  H28
CONECT      C11    3 C4   C10  H29
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H30  H31  H32
CONECT      C12    3 C2   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H33
CONECT      C16    4 C15  C17  H34  H35
CONECT      C18    3 C17  C19  H36
CONECT      C19    3 C20  C18  H37
CONECT      C23    4 C15  O24  C25  H38
CONECT      O24    2 C23  H39
CONECT      C25    4 C26  C23  C27  H40
CONECT      C27    4 C25  O28  H41  H42
CONECT      O28    2 C27  H43
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C37
CONECT      H21    1 N41
CONECT      H22    1 C42
CONECT      H23    1 C43
CONECT      H24    1 C43
CONECT      H25    1 C43
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C11
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 N14
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H36    1 C18
CONECT      H37    1 C19
CONECT      H38    1 C23
CONECT      H39    1 O24
CONECT      H40    1 C25
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 O28
END   
HET    6NV             88
HETNAM     6NV ~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S
HETNAM   2 6NV },3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pent
HETNAM   3 6NV an-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxi
HETNAM   4 6NV danylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxa
HETNAM   5 6NV mide
FORMUL      6NV    C36 H43 N3 O6

RESIDUE   6NW     40
CONECT      P      4 SP1  OP2  O5'  OP3
CONECT      SP1    2 P    H1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM'
CONECT      C1'    4 O4'  C2'  N9   H7
CONECT      CM'    4 O2'  H11  H9   H10
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 SP1
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H7     1 C1'
CONECT      H11    1 CM'
CONECT      H9     1 CM'
CONECT      H10    1 CM'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H5'    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6NW             40
HETNAM     6NW 2'-O-methyl-5'-O-thiophosphonoadenosine
FORMUL      6NW    C11 H16 N5 O6 P1 S1

RESIDUE   6NX     27
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H5
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 N2
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    6NX             27
HETNAM     6NX 1-CYCLOHEXYL-3-METHYL-UREA
FORMUL      6NX    C8 H16 N2 O1

RESIDUE   6NY     43
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C06
CONECT      N03    3 C02  C04  C05
CONECT      C04    4 N03 H041 H042 H043
CONECT      C05    4 N03 H051 H053 H052
CONECT      C06    3 C02  C07  C23
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  O09  C21
CONECT      O09    2 C08  C10
CONECT      C10    3 O09  C11  C18
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  C16
CONECT      C13    4 C12  O14  C15 H131
CONECT      O14    2 C13 H141
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C12  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C10  C17  N19
CONECT      N19    3 C18  O20 H191
CONECT      O20    2 N19 H201
CONECT      C21    3 C08  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C06  C22 H231
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT     H051    1 C05
CONECT     H053    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 N19
CONECT     H201    1 O20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
END   
HET    6NY             43
HETNAM     6NY 3-{2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy}-N,N
HETNAM   2 6NY -dimethylbenzamide
FORMUL      6NY    C17 H20 N2 O4

RESIDUE   6NZ     37
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C10  HN8
CONECT      C10    3 C4   N8   O11
CONECT      O11    1 C10
CONECT      C12    4 C6   C13  C17  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C12  C16  H17 H17A
CONECT      HN8    1 N8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    6NZ             37
HETNAM     6NZ 5-cyclohexyl-3-propyl-1H-pyridin-2-one
FORMUL      6NZ    C14 H21 N1 O1

RESIDUE   6O0     26
CONECT      C4     3 N2   C3   H4
CONECT      C5     4 C6   N2   H5A  H5B
CONECT      C6     4 C5   C7   H6B  H6A
CONECT      N1     3 C1   C3   C2
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   H8C  H8B  H8A
CONECT      N2     3 C4   C5   C1
CONECT      AU     2 C1   CL2
CONECT      C1     3 N1   N2   AU
CONECT      C3     3 C4   N1   H3
CONECT      C2     4 N1   H2C  H2B  H2A
CONECT      H4     1 C4
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6B    1 C6
CONECT      H6A    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8C    1 C8
CONECT      H8B    1 C8
CONECT      H8A    1 C8
CONECT      H3     1 C3
CONECT      H2C    1 C2
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      CL2    1 AU
END   
HET    6O0             26
HETNAM     6O0 (1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(ch
HETNAM   2 6O0 loro)gold
FORMUL      6O0    C8 H14 Au1 Cl1 N2

RESIDUE   6O1    208
CONECT      C14    4 C13  O14  C15  H1
CONECT      C11    4 C10  C12  H2   H3
CONECT      C10    4 C11  O14  O19  H4
CONECT      C12    4 C11  C13  O12  H5
CONECT      C13    4 C14  C12  O13  H6
CONECT      C01    3 O01  C02  C06
CONECT      O01    2 C01  H7
CONECT      C02    3 C01  CL1  C03
CONECT      CL1    1 C02
CONECT      C03    3 C02  O03  C04
CONECT      O03    2 C03  C07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  CL2
CONECT      CL2    1 C06
CONECT      C07    4 O03  H8   H9   H10
CONECT      C08    4 C05  H11  H12  H13
CONECT      C09    3 C04  O09  O13
CONECT      O09    1 C09
CONECT      O12    2 C12  C63
CONECT      O13    2 C13  C09
CONECT      O14    2 C14  C10
CONECT      C15    4 C14  H14  H15  H16
CONECT      C16    4 C17  O20  O24  O25
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    4 C17  O18  C19  H19
CONECT      O18    2 C18  H20
CONECT      C19    4 C18  O19  C20  H21
CONECT      O19    2 C10  C19
CONECT      C20    4 C19  O20  C21  H22
CONECT      O20    2 C16  C20
CONECT      C21    4 C20  H23  H24  H25
CONECT      C22    4 C23  O26  O31  H26
CONECT      C23    4 C22  O23  C24  H27
CONECT      O23    2 C23  H28
CONECT      C24    4 C23  O24  C25  C27
CONECT      O24    2 C16  C24
CONECT      C25    4 C24  O25  C26  H29
CONECT      O25    2 C16  C25
CONECT      C26    4 C25  O26  C28  H30
CONECT      O26    2 C22  C26
CONECT      C27    4 C24  H31  H32  H33
CONECT      C28    4 C26  H34  H35  H36
CONECT      C29    4 C30  O33  O39  H37
CONECT      C30    4 C29  O30  C31  H38
CONECT      O30    2 C30  H39
CONECT      C31    4 C30  O31  C32  H40
CONECT      O31    2 C22  C31
CONECT      C32    4 C31  O32  C33  H41
CONECT      O32    2 C32  C34
CONECT      C33    4 C32  O33  C35  H42
CONECT      O33    2 C29  C33
CONECT      C34    4 O32  H43  H44  H45
CONECT      C35    4 C33  H46  H47  H48
CONECT      C36    4 C37  O40  O44  H49
CONECT      C37    4 C36  O37  C38  H50
CONECT      O37    2 C37  C41
CONECT      C38    4 C37  O38  C39  H51
CONECT      O38    2 C38  H52
CONECT      C39    4 C38  O39  C40  H53
CONECT      O39    2 C29  C39
CONECT      C40    4 C39  O40  C42  H54
CONECT      O40    2 C36  C40
CONECT      C41    4 O37  H55  H56  H57
CONECT      C42    4 C40  O42  H58  H59
CONECT      O42    2 C42  C43
CONECT      C43    4 O42  H60  H61  H62
CONECT      C44    4 O44  C45  O48  H63
CONECT      O44    2 C36  C44
CONECT      C45    4 C44  O45  C46  H64
CONECT      O45    2 C45  H65
CONECT      C46    4 C45  O46  C47  H66
CONECT      O46    2 C46  C49
CONECT      C47    4 C46  O47  C48  H67
CONECT      O47    2 C47  C49
CONECT      C48    4 C47  O48  H68  H69
CONECT      O48    2 C44  C48
CONECT      C49    4 O46  O47  C50  O53
CONECT      C50    4 C49  O50  C51  H70
CONECT      O50    2 C50  C54
CONECT      C51    4 C50  O51  C52  H71
CONECT      O51    2 C51  C54
CONECT      C52    4 C51  O52  C53  H72
CONECT      O52    2 C52  C55
CONECT      C53    4 C52  O53  H73  H74
CONECT      O53    2 C49  C53
CONECT      C54    4 O50  O51  H75  H76
CONECT      C55    3 O52  O55  C56
CONECT      O55    1 C55
CONECT      C56    3 C55  C57  C61
CONECT      C57    3 C56  O57  C58
CONECT      O57    2 C57  H77
CONECT      C58    3 C57  C59  H78
CONECT      C59    3 C58  O59  C60
CONECT      O59    2 C59  H79
CONECT      C60    3 C59  C61  H80
CONECT      C61    3 C56  C60  C62
CONECT      C62    4 C61  H81  H82  H83
CONECT      C63    4 O12  C64  O67  H84
CONECT      C64    4 C63  C65  H86  H85
CONECT      C65    4 C64  N65  C66  C68
CONECT      N65    3 C65  O71  O72
CONECT      O71    1 N65
CONECT      O72    1 N65
CONECT      C66    4 C65  O66  C67  H96
CONECT      O66    2 C66  C69
CONECT      C67    4 C66  O67  C70  H97
CONECT      O67    2 C63  C67
CONECT      C68    4 C65  H88  H90  H87
CONECT      C69    4 O66  H94  H95  H93
CONECT      C70    4 C67  H91  H89  H92
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 O01
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 O23
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 O30
CONECT      H40    1 C31
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 C35
CONECT      H49    1 C36
CONECT      H50    1 C37
CONECT      H51    1 C38
CONECT      H52    1 O38
CONECT      H53    1 C39
CONECT      H54    1 C40
CONECT      H55    1 C41
CONECT      H56    1 C41
CONECT      H57    1 C41
CONECT      H58    1 C42
CONECT      H59    1 C42
CONECT      H60    1 C43
CONECT      H61    1 C43
CONECT      H62    1 C43
CONECT      H63    1 C44
CONECT      H64    1 C45
CONECT      H65    1 O45
CONECT      H66    1 C46
CONECT      H67    1 C47
CONECT      H68    1 C48
CONECT      H69    1 C48
CONECT      H70    1 C50
CONECT      H71    1 C51
CONECT      H72    1 C52
CONECT      H73    1 C53
CONECT      H74    1 C53
CONECT      H75    1 C54
CONECT      H76    1 C54
CONECT      H77    1 O57
CONECT      H78    1 C58
CONECT      H79    1 O59
CONECT      H80    1 C60
CONECT      H81    1 C62
CONECT      H82    1 C62
CONECT      H83    1 C62
CONECT      H84    1 C63
CONECT      H86    1 C64
CONECT      H85    1 C64
CONECT      H88    1 C68
CONECT      H90    1 C68
CONECT      H87    1 C68
CONECT      H91    1 C70
CONECT      H89    1 C70
CONECT      H92    1 C70
CONECT      H94    1 C69
CONECT      H95    1 C69
CONECT      H93    1 C69
CONECT      H96    1 C66
CONECT      H97    1 C67
END   
HET    6O1            208
HETNAM     6O1 Evernimicin
FORMUL      6O1    C70 H97 Cl2 N1 O38

RESIDUE   6O2     49
CONECT      C8     3 C12  C7   C9
CONECT      C5     3 N3   N2   C14
CONECT      C6     3 N3   C7   C11
CONECT      N1     2 C4   C3
CONECT      C2     4 N    O1   C16  H1
CONECT      N3     3 C5   C6   H2
CONECT      C4     3 N1   N2   H3
CONECT      C13    2 C12  H4
CONECT      C12    2 C8   C13
CONECT      C7     3 C8   C6   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C6   C10  H8
CONECT      N2     2 C5   C4
CONECT      C3     3 N1   C14  N
CONECT      C14    3 C5   C3   N4
CONECT      N4     2 C14  C15
CONECT      C15    3 N4   N    H9
CONECT      N      3 C2   C3   C15
CONECT      O1     2 C2   C1
CONECT      C16    4 C2   O2   C17  H10
CONECT      O2     2 C16  H11
CONECT      C17    4 C16  O3   C1   H12
CONECT      O3     2 C17  H13
CONECT      C1     4 O1   C17  C    H14
CONECT      C      4 C1   O    H15  H16
CONECT      O      2 C    S
CONECT      S      4 O    O4   O5   N5
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      N5     3 S    H17  H18
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 O2
CONECT      H12    1 C17
CONECT      H13    1 O3
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 N5
CONECT      H18    1 N5
END   
HET    6O2             49
HETSYN     6O2 ABPA3
HETNAM     6O2 [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino
HETNAM   2 6O2 ]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfam
HETNAM   3 6O2 ate
FORMUL      6O2    C18 H18 N6 O6 S1

RESIDUE   6O3     34
CONECT      OAS    1 PAR
CONECT      PAR    4 OAS  OAT  OAU  CAQ
CONECT      OAT    2 PAR  H1
CONECT      OAU    2 PAR  H2
CONECT      CAQ    4 PAR  CAC  H3   H4
CONECT      CAC    3 CAQ  C5   CAD
CONECT      C5     3 CAC  C6   C4
CONECT      C6     3 C5   N1   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H6
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   SAE
CONECT      SAE    2 C4   CAD
CONECT      CAD    3 CAC  SAE  CAJ
CONECT      CAJ    3 CAD  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H7
CONECT      CAL    3 CAK  CAM  H8
CONECT      CAM    3 CAL  CAP  CAN
CONECT      CAP    4 CAM  H9   H10  H11
CONECT      CAN    3 CAM  CAO  H12
CONECT      CAO    3 CAJ  CAN  H13
xxCONECT      H1     1 OAT
xxCONECT      H2     1 OAU
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 C6
CONECT      H6     1 C2
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAN
CONECT      H13    1 CAO
END   
HET    6O3             34
HETNAM     6O3 {[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}
HETNAM   2 6O3 phosphonic acid
FORMUL      6O3    C14 H13 N2 O3 P1 S1

RESIDUE   6O5     18
CONECT      CAE    3 CAC  CAJ  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  OAH  H3
CONECT      OAH    2 CAD  CAJ
CONECT      CAJ    3 CAE  OAH  CAG
CONECT      CAG    4 CAJ  CAF  H4   H5
CONECT      CAF    4 CAG  CAI  H6   H7
CONECT      CAI    3 CAF  OAB  OAA
CONECT      OAB    2 CAI  H8
CONECT      OAA    1 CAI
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 OAB
END   
HET    6O5             18
HETSYN     6O5 MB605
HETNAM     6O5 3-(furan-2-yl)propanoic acid
FORMUL      6O5    C7 H8 O3

RESIDUE   6O6    169
CONECT      C      4 C1   C16  C21  H1
CONECT      N1     3 C6   C7   H2
CONECT      C1     4 C    C2   O3   H3
CONECT      N      3 C2   C3   H4
CONECT      C2     3 C1   N    O2
CONECT      C3     4 N    C4   C13  H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C17    3 C18  C16  C19
CONECT      C18    3 C17  C43  H8
CONECT      C6     3 N1   C5   H9
CONECT      C5     3 C4   C6   C8
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C10  C12  H12
CONECT      C14    4 O    H13  H14  H15
CONECT      C12    3 C7   C11  H16
CONECT      C13    3 C3   O1   O
CONECT      C16    4 C    C17  H17  H18
CONECT      C15    4 O3   H19  H20  H21
CONECT      O2     1 C2
CONECT      O1     1 C13
CONECT      O      2 C14  C13
CONECT      O3     2 C1   C15
CONECT      C21    4 C    O4   C20  H22
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   C23  O5   H23
CONECT      C23    4 C22  C24  H24  H25
CONECT      C24    4 C23  O7   C25  H26
CONECT      O7     2 C24  C28
CONECT      C28    4 O7   C29  O8   H27
CONECT      C29    4 C28  C30  H28  H29
CONECT      C30    4 C29  O10  C31  H30
CONECT      O10    2 C30  C34
CONECT      C34    4 O10  C35  O12  H31
CONECT      C35    4 C34  C36  H32  H33
CONECT      C36    4 C35  C40  O11  C37
CONECT      C40    4 C36  H34  H35  H36
CONECT      O11    2 C36  H37
CONECT      C37    4 C36  O13  C38  H38
CONECT      O13    2 C37  H39
CONECT      C38    4 C37  C39  O12  H40
CONECT      C39    4 C38  H41  H42  H43
CONECT      O12    2 C34  C38
CONECT      O9     2 C31  H44
CONECT      C31    4 C30  O9   C32  H45
CONECT      C32    4 C31  C33  O8   H46
CONECT      C33    4 C32  H47  H48  H49
CONECT      O8     2 C28  C32
CONECT      C25    4 C24  O6   C26  H50
CONECT      O6     2 C25  H51
CONECT      C26    4 C25  C27  O5   H52
CONECT      C27    4 C26  H53  H54  H55
CONECT      O5     2 C22  C26
CONECT      C20    3 C21  O14  C19
CONECT      O14    1 C20
CONECT      C19    3 C17  C20  C41
CONECT      C43    3 C18  C42  C44
CONECT      C42    3 C43  C41  C60
CONECT      C41    3 C19  C42  O15
CONECT      O15    2 C41  H56
CONECT      C44    3 C43  C45  H57
CONECT      C45    3 C44  C58  O16
CONECT      C58    3 C45  C59  C60
CONECT      C59    4 C58  H58  H59  H60
CONECT      C60    3 C42  C58  O23
CONECT      O23    2 C60  H61
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C47  O17  H62
CONECT      C47    4 C46  C48  H63  H64
CONECT      C48    4 C47  C49  O19  H65
CONECT      C49    4 C48  O18  C50  H66
CONECT      O18    2 C49  H67
CONECT      C50    4 C49  C51  O17  H68
CONECT      C51    4 C50  H69  H70  H71
CONECT      O17    2 C46  C50
CONECT      O19    2 C48  C52
CONECT      C52    4 O19  C53  O20  H72
CONECT      C53    4 C52  C54  H73  H74
CONECT      C54    4 C53  O22  C55  H75
CONECT      O22    2 C54  H76
CONECT      C55    4 C54  O21  C56  H77
CONECT      O21    2 C55  H78
CONECT      C56    4 C55  O20  C57  H79
CONECT      O20    2 C52  C56
CONECT      C57    4 C56  H80  H81  H82
CONECT      H1     1 C
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C18
CONECT      H9     1 C6
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 O11
CONECT      H38    1 C37
CONECT      H39    1 O13
CONECT      H40    1 C38
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 O9
CONECT      H45    1 C31
CONECT      H46    1 C32
CONECT      H47    1 C33
CONECT      H48    1 C33
CONECT      H49    1 C33
CONECT      H50    1 C25
CONECT      H51    1 O6
CONECT      H52    1 C26
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H55    1 C27
CONECT      H56    1 O15
CONECT      H57    1 C44
CONECT      H58    1 C59
CONECT      H59    1 C59
CONECT      H60    1 C59
CONECT      H61    1 O23
CONECT      H62    1 C46
CONECT      H63    1 C47
CONECT      H64    1 C47
CONECT      H65    1 C48
CONECT      H66    1 C49
CONECT      H67    1 O18
CONECT      H68    1 C50
CONECT      H69    1 C51
CONECT      H70    1 C51
CONECT      H71    1 C51
CONECT      H72    1 C52
CONECT      H73    1 C53
CONECT      H74    1 C53
CONECT      H75    1 C54
CONECT      H76    1 O22
CONECT      H77    1 C55
CONECT      H78    1 O21
CONECT      H79    1 C56
CONECT      H80    1 C57
CONECT      H81    1 C57
CONECT      H82    1 C57
END   
HET    6O6            169
HETSYN     6O6 methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(
HETSYN   2 6O6 2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimeth
HETSYN   3 6O6 yltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetra
HETSYN   4 6O6 hydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2
HETSYN   5 6O6 H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4
HETSYN   6 6O6 ,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hy
HETSYN   7 6O6 droxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydr
HETSYN   8 6O6 oxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-
HETSYN   9 6O6 methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-p
HETSYN  10 6O6 referred name)
HETNAM     6O6 Plicamycin, mithramycin analogue MTM SA-Trp
FORMUL      6O6    C61 H82 N2 O24

RESIDUE   6O7    165
CONECT      C      4 C16  C21  C1   H1
CONECT      N      3 C2   C3   H2
CONECT      O14    1 C20
CONECT      C20    3 O14  C19  C21
CONECT      C19    3 C20  C41  C17
CONECT      C41    3 C19  O15  C42
CONECT      O15    2 C41  H3
CONECT      C42    3 C41  C60  C43
CONECT      C60    3 C42  O23  C58
CONECT      O23    2 C60  H4
CONECT      C58    3 C60  C59  C45
CONECT      C59    4 C58  H5   H6   H7
CONECT      C45    3 C58  O16  C44
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  O17  C47  H8
CONECT      O17    2 C46  C50
CONECT      C50    4 O17  C51  C49  H9
CONECT      C51    4 C50  H10  H11  H12
CONECT      C49    4 C50  O18  C48  H13
CONECT      O18    2 C49  H14
CONECT      C48    4 C49  O19  C47  H15
CONECT      O19    2 C48  C52
CONECT      C52    4 O19  O20  C53  H16
CONECT      O20    2 C52  C56
CONECT      C56    4 O20  C57  C55  H17
CONECT      C57    4 C56  H18  H19  H20
CONECT      C55    4 C56  O21  C54  H21
CONECT      O21    2 C55  H22
CONECT      C54    4 C55  O22  C53  H23
CONECT      O22    2 C54  H24
CONECT      C53    4 C52  C54  H25  H26
CONECT      C47    4 C46  C48  H27  H28
CONECT      C44    3 C45  C43  H29
CONECT      C43    3 C42  C44  C18
CONECT      C18    3 C43  C17  H30
CONECT      C17    3 C19  C18  C16
CONECT      C16    4 C    C17  H31  H32
CONECT      C21    4 C    C20  O4   H33
CONECT      C1     4 C    O3   C2   H34
CONECT      O3     2 C1   C15
CONECT      C15    4 O3   H35  H36  H37
CONECT      C2     3 N    C1   O2
CONECT      O2     1 C2
CONECT      C3     4 N    C13  C4   H38
CONECT      C13    3 C3   O1   O
CONECT      O1     1 C13
CONECT      O      2 C13  C14
CONECT      C14    4 O    H39  H40  H41
CONECT      C4     4 C3   C5   H42  H43
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H44
CONECT      C9     3 C10  C8   H45
CONECT      C8     3 C9   C7   H46
CONECT      C7     3 C8   C6   H47
CONECT      C6     3 C5   C7   H48
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   O5   C23  H49
CONECT      O5     2 C22  C26
CONECT      C26    4 O5   C27  C25  H50
CONECT      C27    4 C26  H51  H52  H53
CONECT      C25    4 C26  O6   C24  H54
CONECT      O6     2 C25  H55
CONECT      C24    4 C25  C23  O7   H56
CONECT      C23    4 C22  C24  H57  H58
CONECT      O7     2 C24  C28
CONECT      C28    4 O7   O8   C29  H59
CONECT      O8     2 C28  C32
CONECT      C32    4 O8   C33  C31  H60
CONECT      C33    4 C32  H61  H62  H63
CONECT      C31    4 C32  O9   C30  H64
CONECT      O9     2 C31  H65
CONECT      C30    4 C31  C29  O10  H66
CONECT      C29    4 C28  C30  H67  H68
CONECT      O10    2 C30  C34
CONECT      C34    4 O10  O12  C35  H69
CONECT      O12    2 C34  C38
CONECT      C38    4 O12  C39  C37  H70
CONECT      C39    4 C38  H71  H72  H73
CONECT      C37    4 C38  O13  C36  H74
CONECT      O13    2 C37  H75
CONECT      C36    4 C37  C40  O11  C35
CONECT      C40    4 C36  H76  H77  H78
CONECT      O11    2 C36  H79
CONECT      C35    4 C34  C36  H80  H81
CONECT      H1     1 C
CONECT      H2     1 N
CONECT      H3     1 O15
CONECT      H4     1 O23
CONECT      H5     1 C59
CONECT      H6     1 C59
CONECT      H7     1 C59
CONECT      H8     1 C46
CONECT      H9     1 C50
CONECT      H10    1 C51
CONECT      H11    1 C51
CONECT      H12    1 C51
CONECT      H13    1 C49
CONECT      H14    1 O18
CONECT      H15    1 C48
CONECT      H16    1 C52
CONECT      H17    1 C56
CONECT      H18    1 C57
CONECT      H19    1 C57
CONECT      H20    1 C57
CONECT      H21    1 C55
CONECT      H22    1 O21
CONECT      H23    1 C54
CONECT      H24    1 O22
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C47
CONECT      H28    1 C47
CONECT      H29    1 C44
CONECT      H30    1 C18
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C21
CONECT      H34    1 C1
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C15
CONECT      H38    1 C3
CONECT      H39    1 C14
CONECT      H40    1 C14
CONECT      H41    1 C14
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H44    1 C10
CONECT      H45    1 C9
CONECT      H46    1 C8
CONECT      H47    1 C7
CONECT      H48    1 C6
CONECT      H49    1 C22
CONECT      H50    1 C26
CONECT      H51    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C25
CONECT      H55    1 O6
CONECT      H56    1 C24
CONECT      H57    1 C23
CONECT      H58    1 C23
CONECT      H59    1 C28
CONECT      H60    1 C32
CONECT      H61    1 C33
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C31
CONECT      H65    1 O9
CONECT      H66    1 C30
CONECT      H67    1 C29
CONECT      H68    1 C29
CONECT      H69    1 C34
CONECT      H70    1 C38
CONECT      H71    1 C39
CONECT      H72    1 C39
CONECT      H73    1 C39
CONECT      H74    1 C37
CONECT      H75    1 O13
CONECT      H76    1 C40
CONECT      H77    1 C40
CONECT      H78    1 C40
CONECT      H79    1 O11
CONECT      H80    1 C35
CONECT      H81    1 C35
END   
HET    6O7            165
HETSYN     6O7 methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(
HETSYN   2 6O7 2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimeth
HETSYN   3 6O7 yltetrahydro-2H-p yran-2-yl]oxy}-5-hydroxy-6-methyltetr
HETSYN   4 6O7 ahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-
HETSYN   5 6O7 2H-pyran-2-yl]oxy}-7-{[(2S,4 R,5R,6R)-4-{[(2S,4R,5S,6R)
HETSYN   6 6O7 -4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-
HETSYN   7 6O7 hydroxy-6-methyltetrahydro-2H-pyran-2-y l]oxy}-5,10-dih
HETSYN   8 6O7 ydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]
HETSYN   9 6O7 -2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferr
HETSYN  10 6O7 ed name)
HETNAM     6O7 Plicamycin, mithramycin analogue MTM SA-Phe
FORMUL      6O7    C59 H81 N1 O24

RESIDUE   6O8     68
CONECT      C01    4 C02 H011 H012  H1
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    3 C04  O06  O07
CONECT      O06    1 C05
CONECT      O07    2 C05  C08
CONECT      C08    4 O07  C09 H081 H082
CONECT      C09    4 C08  C10  O22 H091
CONECT      C10    4 C09  O11 H102 H101
CONECT      O11    2 C10  P12
CONECT      P12    4 O11  O13  O14  O15
CONECT      O13    2 P12  H2
CONECT      O14    1 P12
CONECT      O15    2 P12  C16
CONECT      C16    4 O15  C17 H162 H161
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    4 C17  C19  C20  C21
CONECT      C19    4 N18 H193 H191 H192
CONECT      C20    4 N18 H202 H203 H201
CONECT      C21    4 N18 H213 H212 H211
CONECT      O22    2 C09  C23
CONECT      C23    3 O22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292  H3
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H1     1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
xxCONECT      H2     1 O13
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H3     1 C29
END   
HET    6O8             68
HETNAM     6O8 (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentano
HETNAM   2 6O8 yloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan
HETNAM   3 6O8 -1-aminium
FORMUL      6O8    C19 H39 N1 O8 P1 1+

RESIDUE   6O9     46
CONECT      N01    3 C02 H012 H011
CONECT      C02    4 N01  C03 H022 H021
CONECT      C03    4 C02  O04 H032 H031
CONECT      O04    2 C03  P05
CONECT      P05    4 O04  O06  O07  O08
CONECT      O06    2 P05  H2
CONECT      O07    1 P05
CONECT      O08    2 P05  C09
CONECT      C09    4 O08  C10 H092 H091
CONECT      C10    4 C09  C11  O19 H101
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  O18
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H173 H172  H3
CONECT      O18    1 C13
CONECT      O19    2 C10  C20
CONECT      C20    3 O19  C21  O22
CONECT      C21    4 C20 H213 H212  H4
CONECT      O22    1 C20
CONECT     H012    1 N01
CONECT     H011    1 N01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
xxCONECT      H2     1 O06
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H173    1 C17
CONECT     H172    1 C17
CONECT      H3     1 C17
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT      H4     1 C21
END   
HET    6O9             46
HETNAM     6O9 (2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phos
HETNAM   2 6O9 phoryl]oxy}propyl pentanoate
FORMUL      6O9    C12 H24 N1 O8 P1

RESIDUE   6OA     18
CONECT      O3     2 C5   H5
CONECT      C5     4 O3   C4   H6   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O2   C
CONECT      O2     2 C1   H1
CONECT      C      3 C1   O1   O
CONECT      O1     1 C
CONECT      O      2 C    H
CONECT      H5     1 O3
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 O2
CONECT      H      1 O
CONECT      H6     1 C5
CONECT      H7     1 C5
END   
HET    6OA             18
HETNAM     6OA (2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid
FORMUL      6OA    C6 H8 O4

RESIDUE   6OB     52
CONECT      C10    4 C11  C9   OXT  H10
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C10  C12 H111 H112
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   HA
CONECT      C7     4 C8   C6   HA1  HB2
CONECT      C6     3 C7   O3   C5
CONECT      O3     1 C6
CONECT      C5     4 C6   C4   HB1  HC2
CONECT      C4     4 C5   C3   HC1  HD2
CONECT      C3     4 C4   C2   HD1  HE2
CONECT      C2     4 C3   C1   HE1  HF2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HB
CONECT      OXT    2 C10  HOT
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HA     1 C8
CONECT      HA1    1 C7
CONECT      HB2    1 C7
CONECT      HB1    1 C5
CONECT      HC2    1 C5
CONECT      HC1    1 C4
CONECT      HD2    1 C4
CONECT      HD1    1 C3
CONECT      HE2    1 C3
CONECT      HE1    1 C2
CONECT      HF2    1 C2
CONECT      HB     1 O2
CONECT      HOT    1 OXT
END   
HET    6OB             52
HETNAM     6OB (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid
FORMUL      6OB    C18 H30 O4

RESIDUE   6OC     52
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     4 C9   C7   OXT  H8
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     3 C7   O3   C5
CONECT      O3     1 C6
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      OXT    2 C8  HOT1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HOT1    1 OXT
END   
HET    6OC             52
HETNAM     6OC (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
FORMUL      6OC    C18 H30 O4

RESIDUE   6OD     17
CONECT      O2     1 C5
CONECT      C5     3 O2   O1   C4
CONECT      O1     2 C5   H1
CONECT      C4     3 C5   N    C3
CONECT      N      3 C4   H2   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C    H7
CONECT      C      3 C1   O    H9
CONECT      O      1 C
CONECT      H1     1 O1
CONECT      H2     1 N
CONECT      H3     1 C3
CONECT      H5     1 C2
CONECT      H7     1 C1
CONECT      H9     1 C
CONECT      H4     1 N
END   
HET    6OD             17
HETNAM     6OD (2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid
FORMUL      6OD    C6 H7 N1 O3

RESIDUE   6OE     61
CONECT      N01    3 C02 H011 H012
CONECT      C02    4 N01  C03 H022 H021
CONECT      C03    4 C02  O04 H032 H031
CONECT      O04    2 C03  P05
CONECT      P05    4 O04  O06  O07  O08
CONECT      O06    2 P05  H2
CONECT      O07    1 P05
CONECT      O08    2 P05  C09
CONECT      C09    4 O08  C10 H092 H091
CONECT      C10    4 C09  C11  O20 H101
CONECT      C11    4 C10  O12 H112 H111
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  O19
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17 H181 H182  H3
CONECT      O19    1 C13
CONECT      O20    2 C10  C21
CONECT      C21    3 O20  C22  O27
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25 H262 H261  H4
CONECT      O27    1 C21
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
xxCONECT      H2     1 O06
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 C18
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT      H4     1 C26
END   
HET    6OE             61
HETNAM     6OE (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-
HETNAM   2 6OE (hexanoyloxy)propyl hexanoate
FORMUL      6OE    C17 H34 N1 O8 P1

RESIDUE   6OG     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   C
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      4 O6   H1   H2   H3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6OG             40
HETNAM     6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE
FORMUL      6OG    C11 H16 N5 O7 P1

RESIDUE   6OH     16
CONECT      CA6    3 OA4  CA5  H1
CONECT      OA4    1 CA6
CONECT      CA5    3 CA6  CA4  H2
CONECT      CA4    3 CA5  CA3  H4
CONECT      CA3    3 CA4  CA2  H6
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2  H9
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    2 CA1  H10
CONECT      OA1    1 CA1
CONECT      H1     1 CA6
CONECT      H2     1 CA5
CONECT      H4     1 CA4
CONECT      H6     1 CA3
CONECT      H9     1 OA3
CONECT      H10    1 OA2
END   
HET    6OH             16
HETNAM     6OH (2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
FORMUL      6OH    C6 H6 O4

RESIDUE   6OI     33
CONECT      N1     3 C1   H2   H3
CONECT      C4     4 C5   C3   H8   H7
CONECT      C5     4 C4   C6   O3   H9
CONECT      C6     4 C5   C7   N2   H11
CONECT      C7     4 C6   O4   H13  H12
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   H17
CONECT      C3     4 C4   C1   H6   H5
CONECT      O3     2 C5   H10
CONECT      N2     3 C6   H15  H16
CONECT      O4     2 C7   S1
CONECT      S1     4 O4   O5   O6   O7
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      O7     2 S1   H4
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H8     1 C4
CONECT      H7     1 C4
CONECT      H9     1 C5
CONECT      H11    1 C6
CONECT      H13    1 C7
CONECT      H12    1 C7
CONECT      H1     1 C1
CONECT      H17    1 O2
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H10    1 O3
CONECT      H15    1 N2
CONECT      H16    1 N2
CONECT      H4     1 O7
END   
HET    6OI             33
HETNAM     6OI (2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptan
HETNAM   2 6OI oic acid
FORMUL      6OI    C7 H16 N2 O7 S

RESIDUE   6OJ     27
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C14
CONECT      C03    3 N02  C04  C08
CONECT      C04    3 C03  N05  O17
CONECT      N05    3 C04  C06  H05
CONECT      C06    4 N05  C07 H06A H06B
CONECT      C07    4 C06  C08 H07A H07B
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  CL2
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 N02  C09  C13
CONECT      CL1    1 C13
CONECT      CL2    1 C12
CONECT      O17    1 C04
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H05    1 N05
CONECT     H06A    1 C06
CONECT     H06B    1 C06
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    6OJ             27
HETSYN     6OJ Dihydro-Bauerine C
HETNAM     6OJ 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b
HETNAM   2 6OJ ]indol-1-one
FORMUL      6OJ    C12 H10 Cl2 N2 O1

RESIDUE   6OK     47
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C3   N13
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   N8
CONECT      C1     3 C2   C6   C7
CONECT      C3     3 C2   C4   N12
CONECT      C7     3 C1   N11  O18
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9   H3   H4
CONECT      N11    3 C7   C9   H5
CONECT      N12    3 C3   C14  H6
CONECT      N13    2 C4   C14
CONECT      C14    3 N12  N13  N15
CONECT      N15    3 C14  C16  H8
CONECT      C16    4 N15  C17  H9   H10
CONECT      O18    1 C7
CONECT      C17    4 C16  C25  H11  H12
CONECT      C19    3 C20  C23  C27
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    4 C20  O22  H15  H16
CONECT      O22    2 C21  H17
CONECT      C23    3 C19  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C17  C24  C26
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C19  C26  H21
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N10
CONECT      H4     1 N10
CONECT      H5     1 N11
CONECT      H6     1 N12
CONECT      H8     1 N15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 O22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
END   
HET    6OK             47
HETNAM     6OK 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,
HETNAM   2 6OK 7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      6OK    C19 H20 N6 O2

RESIDUE   6OL      9
CONECT      C1     4 AS   H1   H2   H3
CONECT      AS     3 C1   O2   O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      O2     2 AS   H4
CONECT      O1     2 AS   H5
CONECT      H4     1 O2
CONECT      H5     1 O1
END   
HET    6OL              9
HETNAM     6OL methylarsonous acid
FORMUL      6OL    C1 H5 As1 O2

RESIDUE   6OM     17
CONECT      C1     3 C2   C4   C5
CONECT      C2     3 C1   C3   H1
CONECT      C3     4 C2   O1   H2   H3
CONECT      C4     4 C1   H4   H5   H6
CONECT      C5     4 C1   O2   H9   H10
CONECT      O1     2 C3   H7
CONECT      O2     2 C5   H8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 O1
CONECT      H8     1 O2
CONECT      H9     1 C5
CONECT      H10    1 C5
END   
HET    6OM             17
HETNAM     6OM (2Z)-2-methylbut-2-ene-1,4-diol
FORMUL      6OM    C5 H10 O2

RESIDUE   6ON    143
CONECT      C10    4 O09  C11 H101 H102
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C54
CONECT      N03    3 C02  C04 H031
CONECT      C04    4 N03  C05 H042 H041
CONECT      C05    4 C04  O06 H051 H052
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08 H072 H071
CONECT      C08    4 C07  O09 H082 H081
CONECT      O09    2 C10  C08
CONECT      C11    4 C10  O12 H112 H111
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H132 H131
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H172 H171
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H222 H221
CONECT      C23    4 C22  O24 H232 H231
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H252 H251
CONECT      C26    4 C25  N27 H262 H261
CONECT      N27    3 C26  C28 H271
CONECT      C28    3 N27  C29  O53
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    3 C30  N32  N36
CONECT      N32    2 C31  N33
CONECT      N33    2 N32  C34
CONECT      C34    3 N33  C35  N36
CONECT      C35    4 C34 H353 H351 H352
CONECT      N36    3 C31  C34  C47
CONECT      N37    2 C30  C38
CONECT      C38    3 N37  C39  C46
CONECT      C39    3 C38  C40  C45
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C41  CL   C44
CONECT      CL     1 C42
CONECT      C44    3 C42  C45 H441
CONECT      C45    3 C39  C44 H451
CONECT      C46    3 C38  C47  C51
CONECT      C47    3 N36  C46  S48
CONECT      S48    2 C47  C49
CONECT      C49    3 S48  C50  C51
CONECT      C50    4 C49 H503 H502 H501
CONECT      C51    3 C46  C49  C52
CONECT      C52    4 C51 H521 H522 H523
CONECT      O53    1 C28
CONECT      C54    4 C02  C55 H542 H541
CONECT      C55    4 C54  C56  N62 H551
CONECT      C56    3 C55  N57  N61
CONECT      N57    2 C56  N58
CONECT      N58    2 N57  C59
CONECT      C59    3 N58  C60  N61
CONECT      C60    4 C59 H603 H601 H602
CONECT      N61    3 C56  C59  C72
CONECT      N62    2 C55  C63
CONECT      C63    3 N62  C64  C71
CONECT      C64    3 C63  C65  C70
CONECT      C65    3 C64  C66 H651
CONECT      C66    3 C65  C67 H661
CONECT      C67    3 C66  CL2  C69
CONECT      CL2    1 C67
CONECT      C69    3 C67  C70 H691
CONECT      C70    3 C64  C69 H701
CONECT      C71    3 C63  C72  C76
CONECT      C72    3 N61  C71  S73
CONECT      S73    2 C72  C74
CONECT      C74    3 S73  C75  C76
CONECT      C75    4 C74 H752 H751 H753
CONECT      C76    3 C71  C74  C77
CONECT      C77    4 C76 H773 H771 H772
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H031    1 N03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H271    1 N27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H353    1 C35
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H503    1 C50
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H551    1 C55
CONECT     H603    1 C60
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H691    1 C69
CONECT     H701    1 C70
CONECT     H752    1 C75
CONECT     H751    1 C75
CONECT     H753    1 C75
CONECT     H773    1 C77
CONECT     H771    1 C77
CONECT     H772    1 C77
END   
HET    6ON            143
HETNAM     6ON 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1
HETNAM   2 6ON ,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7
HETNAM   3 6ON ,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(
HETNAM   4 6ON 9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,1
HETNAM   5 6ON 1,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,
HETNAM   6 6ON 12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]etho
HETNAM   7 6ON xy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
FORMUL      6ON    C54 H66 Cl2 N10 O9 S2

RESIDUE   6OO     38
CONECT      C2     3 O2   N1   N3
CONECT      C4     3 C5   N3   N4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      O2     1 C2
CONECT      P      4 SP1  OP2  O5'  O1
CONECT      SP1    2 P    H3
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  CM'
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      CM'    4 O2'  H11  H12  H13
CONECT      N1     3 C2   C6   C1'
CONECT      N3     2 C2   C4
CONECT      N4     3 C4   H14  H15
CONECT      O1     2 P    H16
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 SP1
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 CM'
CONECT      H12    1 CM'
CONECT      H13    1 CM'
CONECT      H14    1 N4
CONECT      H15    1 N4
xxCONECT      H16    1 O1
END   
HET    6OO             38
HETNAM     6OO 2'-O-methyl-5'-O-thiophosphonocytidine
FORMUL      6OO    C10 H16 N3 O7 P1 S1

RESIDUE   6OP     47
CONECT      P      4 OP1  OP2  OP3  C6'
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      C6'    3 P    C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      CB'    4 O2'  CG'  H12  H13
CONECT      CG'    4 CB'  OD'  H14  H15
CONECT      OD'    2 CG'  CE'
CONECT      CE'    4 OD'  H16  H17  H18
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H20  H21  H22
CONECT      C6     3 N1   C5   H6
xxCONECT      H1     1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H12    1 CB'
CONECT      H13    1 CB'
CONECT      H14    1 CG'
CONECT      H15    1 CG'
CONECT      H16    1 CE'
CONECT      H17    1 CE'
CONECT      H18    1 CE'
CONECT      H3     1 N3
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H6     1 C6
END   
HET    6OP             47
HETNAM     6OP 1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-be
HETNAM   2 6OP ta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H
HETNAM   3 6OP ,3H)-dione
FORMUL      6OP    C14 H21 N2 O9 P1

RESIDUE   6OQ     18
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  B03  H4   H5
CONECT      N04    3 C05  B03  H10
CONECT      C05    3 N04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  B03  H9
CONECT      B03    3 C02  N04  C08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 N04
END   
HET    6OQ             18
HETNAM     6OQ 2-ethyl-1,2-dihydro-1,2-azaborinine
FORMUL      6OQ    C6 H10 B1 N1

RESIDUE   6OR     17
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  S10
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  CL9
CONECT      C05    3 C04  C06  O08
CONECT      C06    3 C01  C05  CL7
CONECT      CL7    1 C06
CONECT      O08    2 C05 H081
CONECT      CL9    1 C04
CONECT      S10    4 C02  O11  O12  O13
CONECT      O11    2 S10  H1
CONECT      O12    1 S10
CONECT      O13    1 S10
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H081    1 O08
CONECT      H1     1 O11
END   
HET    6OR             17
HETNAM     6OR 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
FORMUL      6OR    C6 H4 Cl2 O4 S1

RESIDUE   6OS     32
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      O3'    2 C3'  H2
CONECT      C3'    4 O3'  C2'  C4'  H3
CONECT      C2'    4 C3'  O2'  C1'  H4
CONECT      O2'    2 C2'  H5
CONECT      C4'    3 C3'  C5'  C6'
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      O5'    2 C5'  H8
CONECT      C6'    3 C4'  C1'  H9
CONECT      C1'    4 C2'  C6'  N9   H10
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C8     3 N9   N7   H11
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H12  H13
CONECT      H1     1 C2
CONECT      H2     1 O3'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 O2'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 O5'
CONECT      H9     1 C6'
CONECT      H10    1 C1'
CONECT      H11    1 C8
CONECT      H12    1 N6
CONECT      H13    1 N6
END   
HET    6OS             32
HETSYN     6OS (1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)c
HETSYN   2 6OS yclopent-3-ene-1,2-diol
HETNAM     6OS Neplanocin-A
FORMUL      6OS    C11 H13 N5 O3

RESIDUE   6OT     17
CONECT      N12    3 S09 H121 H122
CONECT      C01    3 C02  C06  CL7
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  CL8
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  S09
CONECT      C06    3 C01  C05 H061
CONECT      CL7    1 C01
CONECT      CL8    1 C03
CONECT      S09    4 N12  C05  O10  O11
CONECT      O10    1 S09
CONECT      O11    1 S09
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H061    1 C06
END   
HET    6OT             17
HETNAM     6OT 3,5-dichlorobenzene-1-sulfonamide
FORMUL      6OT    C6 H5 Cl2 N1 O2 S1

RESIDUE   6OU    125
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  H12  H13
CONECT      C07    4 C06  C08  H14  H15
CONECT      C08    4 C07  C09  H16  H17
CONECT      C09    4 C08  C10  H18  H19
CONECT      C10    4 C09  C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    4 C13  C15  H28  H29
CONECT      C15    4 C14  C16  H30  H31
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18  C20  H32  H33
CONECT      C20    4 C19  C21  O30  H34
CONECT      C21    4 C20  O22  H35  H36
CONECT      O22    2 C21  P23
CONECT      P23    4 O22  O24  O25  O26
CONECT      O24    1 P23
CONECT      O25    2 P23  H37
CONECT      O26    2 P23  C27
CONECT      C27    4 O26  C28  H38  H39
CONECT      C28    4 C27  N29  H40  H41
CONECT      N29    3 C28  H42  H43
CONECT      O30    2 C20  C31
CONECT      C31    3 O30  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C34  H45  H46
CONECT      C34    4 C33  C35  H47  H48
CONECT      C35    4 C34  C36  H49  H50
CONECT      C36    4 C35  C37  H51  H52
CONECT      C37    4 C36  C38  H53  H54
CONECT      C38    4 C37  C39  H55  H56
CONECT      C39    4 C38  C40  H57  H58
CONECT      C40    3 C39  C41  H59
CONECT      C41    3 C40  C42  H60
CONECT      C42    4 C41  C43  H61  H62
CONECT      C43    4 C42  C44  H63  H64
CONECT      C44    4 C43  C45  H65  H66
CONECT      C45    4 C44  C46  H67  H68
CONECT      C46    4 C45  C47  H69  H70
CONECT      C47    4 C46  C48  H71  H72
CONECT      C48    4 C47  C49  H73  H74
CONECT      C49    4 C48  H75  H76  H77
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C21
xxCONECT      H37    1 O25
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C28
CONECT      H41    1 C28
CONECT      H42    1 N29
CONECT      H43    1 N29
CONECT      H45    1 C33
CONECT      H46    1 C33
CONECT      H47    1 C34
CONECT      H48    1 C34
CONECT      H49    1 C35
CONECT      H50    1 C35
CONECT      H51    1 C36
CONECT      H52    1 C36
CONECT      H53    1 C37
CONECT      H54    1 C37
CONECT      H55    1 C38
CONECT      H56    1 C38
CONECT      H57    1 C39
CONECT      H58    1 C39
CONECT      H59    1 C40
CONECT      H60    1 C41
CONECT      H61    1 C42
CONECT      H62    1 C42
CONECT      H63    1 C43
CONECT      H64    1 C43
CONECT      H65    1 C44
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C45
CONECT      H69    1 C46
CONECT      H70    1 C46
CONECT      H71    1 C47
CONECT      H72    1 C47
CONECT      H73    1 C48
CONECT      H74    1 C48
CONECT      H75    1 C49
CONECT      H76    1 C49
CONECT      H77    1 C49
END   
HET    6OU            125
HETNAM     6OU [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-he
HETNAM   2 6OU xadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
FORMUL      6OU    C39 H76 N1 O8 P1

RESIDUE   6OV     62
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      N1     3 C8   C9   C12
CONECT      C7     4 C6   C2   H7   H8
CONECT      C8     3 N1   O1   C
CONECT      N2     3 C13  C14  H9
CONECT      C9     4 N1   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 N1   C11  C13  H16
CONECT      N3     3 C19  H17  H18
CONECT      C13    3 N2   C12  O
CONECT      C14    4 N2   C15  H19  H20
CONECT      C15    3 C14  C21  C16
CONECT      N4     2 C19  H21
CONECT      O1     1 C8
CONECT      C      4 C8   C1   N    H22
CONECT      C1     4 C    C2   H23  H24
CONECT      C2     4 C7   C1   C3   H25
CONECT      C3     4 C4   C2   H26  H27
CONECT      N      3 C    H28  H29
CONECT      O      1 C13
CONECT      C21    3 C15  C20  H31
CONECT      C20    3 C21  C18  H32
CONECT      C18    3 C20  C19  C17
CONECT      C19    3 N3   N4   C18
CONECT      C17    3 C18  C16  H33
CONECT      C16    3 C15  C17  H34
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 N3
CONECT      H18    1 N3
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N4
CONECT      H22    1 C
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 N
CONECT      H29    1 N
CONECT      H31    1 C21
CONECT      H32    1 C20
CONECT      H33    1 C17
CONECT      H34    1 C16
END   
HET    6OV             62
HETNAM     6OV 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]
HETNAM   2 6OV -L-prolinamide
FORMUL      6OV    C22 H33 N5 O2

RESIDUE   6OW     28
CONECT      C4     3 C10  C1   N9
CONECT      C5     3 N2   N9   C11
CONECT      C6     3 N2   C12  H61
CONECT      C7     3 C13  C3   H71
CONECT      C10    4 C4  H101 H102 H103
CONECT      C13    3 C7   N14 H131
CONECT      C15    3 C11  C12  C16
CONECT      C1     3 C4   N2   C3
CONECT      N2     3 C5   C6   C1
CONECT      C3     3 C7   C1   N8
CONECT      N8     3 C3   N14  H1
CONECT      N9     2 C4   C5
CONECT      C11    3 C5   C15 H111
CONECT      C12    3 C6   C15 H121
CONECT      N14    2 C13  N8
CONECT      C16    4 C15 H161 H162 H163
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT      H1     1 N8
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    6OW             28
HETNAM     6OW 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
FORMUL      6OW    C12 H12 N4

RESIDUE   6OX     68
CONECT      C1     3 C2   C21  H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C4   CL1  C21
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   C13  C28  C29
CONECT      C6     3 C2   C4   CL2
CONECT      C10    3 C22  C7   H3
CONECT      C12    3 C7   C26  C11
CONECT      C13    3 C5   N2   N1
CONECT      C14    3 C15  C27  N2
CONECT      C15    3 C14  C11  H4
CONECT      C16    3 C17  C18  N1
CONECT      C17    3 C16  N2   H5
CONECT      C24    4 C23  O4   H6   H7
CONECT      C25    4 S1   H8   H9   H10
CONECT      S1     4 C25  O1   O2   C22
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C22    3 C10  S1   C23
CONECT      C23    3 C24  C22  C9
CONECT      O4     2 C24  H11
CONECT      C9     3 C23  F1   C8
CONECT      F1     1 C9
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C10  C12  C8
CONECT      C26    3 C12  C27  H13
CONECT      C27    3 C14  C26  F2
CONECT      F2     1 C27
CONECT      C11    3 C12  C15  H14
CONECT      N2     3 C13  C14  C17
CONECT      C18    4 C16  C19  C20  O3
CONECT      C19    4 C18  H15  H16  H17
CONECT      C20    4 C18  H18  H19  H20
CONECT      O3     2 C18  H21
CONECT      N1     2 C13  C16
CONECT      C28    4 C5   H22  H23  H24
CONECT      C29    4 C5   H25  H26  H27
CONECT      CL1    1 C3
CONECT      C21    3 C1   C3   H28
CONECT      CL2    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 O4
CONECT      H12    1 C8
CONECT      H13    1 C26
CONECT      H14    1 C11
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 O3
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C21
END   
HET    6OX             68
HETSYN     6OX BMS-852927
HETNAM     6OX 2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-flu
HETNAM   2 6OX oranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfony
HETNAM   3 6OX l-phenyl] phenyl]imidazol-4-yl]propan-2-ol
FORMUL      6OX    C29 H28 Cl2 F2 N2 O4 S1

RESIDUE   6OY     87
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C9   C10  HN
CONECT      O      2 C1   C2
CONECT      C1     4 C    O    H1   H1A
CONECT      N1     3 C5   C11  HN1
CONECT      O1     1 C2
CONECT      C2     3 O    O1   C3
CONECT      N2     3 C12  C15  C16
CONECT      O2     1 C10
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C17  C21  HN3
CONECT      O3     1 C11
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 O6   C22
CONECT      O4     1 C16
CONECT      C5     4 N1   C4   C6   H5
CONECT      O5     1 C21
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 N4   C24
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N    C8   H9   H9A
CONECT      C10    3 N    O2   C7
CONECT      C11    3 N1   O3   C12
CONECT      C12    4 N2   C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C26  H14
CONECT      C15    4 N2   C14  H15 H15A
CONECT      C16    3 N2   O4   C17
CONECT      C17    4 N3   C16  C18  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    3 N3   O5   C22
CONECT      C22    3 N4   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 O6   C23  C25
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    3 C14  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    6OY             87
HETNAM     6OY ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,
HETNAM   2 6OY 2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolid
HETNAM   3 6OY in-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidi
HETNAM   4 6OY n-3-yl]pentanoate
FORMUL      6OY    C32 H43 N5 O7

RESIDUE   6OZ     40
CONECT      C01    3 C04  C03  C08
CONECT      C02    3 C11  C03  N10
CONECT      C04    3 C01  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      N09    3 N10  C12  H5
CONECT      C11    3 C02  C12  H6
CONECT      C15    3 C16  C18  N13
CONECT      C16    4 C15  H7   H8   H9
CONECT      C18    3 C15  C12  S17
CONECT      C19    4 C14  H10  H11  H12
CONECT      C20    4 C03  H13  H14  H15
CONECT      C21    4 C03  H16  H17  H18
CONECT      C03    4 C01  C02  C20  C21
CONECT      C08    3 C01  C07  H19
CONECT      N10    2 C02  N09
CONECT      C12    3 N09  C11  C18
CONECT      N13    2 C15  C14
CONECT      C14    3 C19  N13  S17
CONECT      S17    2 C18  C14
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N09
CONECT      H6     1 C11
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C08
END   
HET    6OZ             40
HETNAM     6OZ 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl
HETNAM   2 6OZ ]-1,3-thiazole
FORMUL      6OZ    C17 H19 N3 S1

RESIDUE   6P0     43
CONECT      C01    4 C02  C03  H1   H2
CONECT      C02    4 C01  C16  C03  C14
CONECT      C04    3 C05  N08  H3
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C10  N07
CONECT      C10    4 C06  H4   H5   H6
CONECT      C11    3 C05  C15  N12
CONECT      C15    3 C11  C14  H7
CONECT      C16    3 C02  C17  C21
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C16  C20  H11
CONECT      C23    4 O22  H12  H13  H14
CONECT      C03    4 C01  C02  H15  H16
CONECT      N07    2 C06  N08
CONECT      N08    3 C04  N07  C09
CONECT      C09    4 N08  H17  H18  H19
CONECT      N12    3 C11  N13  H20
CONECT      N13    2 N12  C14
CONECT      C14    3 C02  C15  N13
CONECT      O22    2 C19  C23
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C04
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C03
CONECT      H16    1 C03
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 N12
END   
HET    6P0             43
HETNAM     6P0 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2
HETNAM   2 6P0 H-3,4'-bipyrazole
FORMUL      6P0    C18 H20 N4 O1

RESIDUE   6P1     41
CONECT      C01    3 C06  S02  N05
CONECT      C04    3 C03  N05  C08
CONECT      C06    4 C01  H1   H2   H3
CONECT      C07    3 N09  C03  C12
CONECT      N09    3 C07  N10  H4
CONECT      C11    3 C13  N10  C12
CONECT      C13    4 C11  C15  C14  H5
CONECT      C15    4 C13  H6   H7   H8
CONECT      C16    3 C17  C14  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C14  H12
CONECT      C22    4 O21  H13  H14  H15
CONECT      S02    2 C01  C03
CONECT      C03    3 C04  C07  S02
CONECT      N05    2 C01  C04
CONECT      C08    4 C04  H16  H17  H18
CONECT      N10    2 N09  C11
CONECT      C12    3 C07  C11  H19
CONECT      C14    3 C13  C16  C20
CONECT      O21    2 C18  C22
CONECT      H1     1 C06
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 N09
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C12
END   
HET    6P1             41
HETNAM     6P1 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2
HETNAM   2 6P1 ,4-dimethyl-1,3-thiazole
FORMUL      6P1    C17 H19 N3 O1 S1

RESIDUE   6P2     42
CONECT      C01    4 C02  C03  H1   H2
CONECT      C02    4 C01  C16  C03  C14
CONECT      C05    3 C06  C11  S04
CONECT      C06    3 C05  C10  N07
CONECT      C10    4 C06  H3   H4   H5
CONECT      C11    3 C05  C15  N12
CONECT      C15    3 C11  C14  H6
CONECT      C16    3 C02  C17  C21
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  H10
CONECT      C23    4 O22  H11  H12  H13
CONECT      C03    4 C01  C02  H14  H15
CONECT      S04    2 C05  C08
CONECT      N07    2 C06  C08
CONECT      C08    3 S04  N07  C09
CONECT      C09    4 C08  H16  H17  H18
CONECT      N12    3 C11  N13  H19
CONECT      N13    2 N12  C14
CONECT      C14    3 C02  C15  N13
CONECT      O22    2 C19  C23
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 N12
END   
HET    6P2             42
HETNAM     6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-
HETNAM   2 6P2 2,4-dimethyl-1,3-thiazole
FORMUL      6P2    C18 H19 N3 O1 S1

RESIDUE   6P3     24
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C12    3 C1   N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H6
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C12  C16  H8
CONECT      C21    3 C15  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 O23
END   
HET    6P3             24
HETNAM     6P3 6-phenylpyridine-3-carboxylic acid
FORMUL      6P3    C12 H9 N1 O2

RESIDUE   6P4     28
CONECT      C10    3 C15  C5   H1
CONECT      C13    3 C8   C9   H2
CONECT      C15    3 C10  N16  H3
CONECT      N1     3 C2   C3   C4
CONECT      C2     3 N1   C5   C6
CONECT      C3     3 N1   N7   C8
CONECT      C4     3 N1   C9   H4
CONECT      C5     3 C10  C2   N11
CONECT      C6     3 C2   N7   C12
CONECT      N7     2 C3   C6
CONECT      C8     3 C13  C3   H5
CONECT      C9     3 C13  C4   C14
CONECT      N11    3 C5   N16  H6
CONECT      C12    4 C6   H7   H8   H9
CONECT      C14    4 C9   H10  H11  H12
CONECT      N16    2 C15  N11
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 N11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
END   
HET    6P4             28
HETNAM     6P4 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
FORMUL      6P4    C12 H12 N4

RESIDUE   6P5     31
CONECT      C10    3 C13  C4   C12
CONECT      C11    3 N8   C9   H1
CONECT      C13    3 C10  C14  H2
CONECT      C15    3 C17  C12  H3
CONECT      C16    4 C5   H4   H5   H6
CONECT      C17    3 C15  C18  C14
CONECT      C18    4 C17  H7   H8   H9
CONECT      C1     3 S2   C5   C6
CONECT      S2     2 C1   C4
CONECT      N3     2 C4   C5
CONECT      C4     3 C10  S2   N3
CONECT      C5     3 C16  C1   N3
CONECT      C6     3 C1   N7   C9
CONECT      N7     3 C6   N8   H10
CONECT      N8     2 C11  N7
CONECT      C9     3 C11  C6   H11
CONECT      C12    3 C10  C15  H12
CONECT      C14    3 C13  C17  H13
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 N7
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C14
END   
HET    6P5             31
HETNAM     6P5 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thi
HETNAM   2 6P5 azole
FORMUL      6P5    C14 H13 N3 S1

RESIDUE   6P6     33
CONECT      C1     3 C2   C16  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  N1
CONECT      C13    3 N1   N2   H6
CONECT      C14    3 C10  C15  O1
CONECT      C15    4 C14  H7   H8   H9
CONECT      C16    3 C1   C5   H10
CONECT      O1     1 C14
CONECT      N1     2 C12  C13
CONECT      N2     2 C13  C6
CONECT      C6     3 C7   N2   N3
CONECT      N3     3 C3   C6   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C16  C4   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 N3
CONECT      H12    1 C4
CONECT      H13    1 C5
END   
HET    6P6             33
HETNAM     6P6 1-(4-phenylazanylquinazolin-7-yl)ethanone
FORMUL      6P6    C16 H13 N3 O1

RESIDUE   6P8     35
CONECT      C1     3 C2   C16  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C4
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  N1
CONECT      C13    3 N1   N2   H6
CONECT      C14    3 C15  O1   N3
CONECT      C15    4 C14  H7   H8   H9
CONECT      C16    3 C1   C5   H10
CONECT      O1     1 C14
CONECT      N3     3 C10  C14  H11
CONECT      N1     2 C12  C13
CONECT      N2     2 C13  C6
CONECT      C6     3 C7   N2   N4
CONECT      N4     3 C3   C6   H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C16  C4   H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 C4
CONECT      H14    1 C5
END   
HET    6P8             35
HETNAM     6P8 ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
FORMUL      6P8    C16 H14 N4 O1

RESIDUE   6P9     94
CONECT      C15    4 C14  N03  H1   H52
CONECT      C12    4 C11  C13  H2   H3
CONECT      C11    4 C12  C10  H4   H5
CONECT      C10    4 C11  N09  H6   H7
CONECT      C13    4 C12  N09  H8   H9
CONECT      C14    4 C15  C06  H10  H53
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C16
CONECT      N03    3 C15  C02  C04
CONECT      C04    4 N03  C05  H11  H12
CONECT      C05    4 C04  C06  H13  H14
CONECT      C06    4 C14  C05  C07  H15
CONECT      C07    4 C06  C08  H16  H17
CONECT      C08    4 C07  N09  H18  H19
CONECT      N09    3 C10  C13  C08
CONECT      C16    3 C02  C17  C43
CONECT      C17    3 C16  N18  C25
CONECT      N18    3 C17  C19  H21
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C19  C23  H26
CONECT      C25    3 C17  C26  H27
CONECT      C26    3 C25  C27  C42
CONECT      C27    3 C26  N28  O41
CONECT      N28    3 C27  C29  C40
CONECT      C29    4 N28  C30  H28  H29
CONECT      C30    4 C29  C31  H30  H31
CONECT      C31    4 C30  C32  C39  H32
CONECT      C32    4 C31  C33  H33  H34
CONECT      C33    4 C32  N34  H35  H36
CONECT      N34    3 C33  C35  C38
CONECT      C35    4 N34  C36  H38  H39
CONECT      C36    4 C35  C37  H40  H41
CONECT      C37    4 C36  C38  H42  H43
CONECT      C38    4 N34  C37  H44  H45
CONECT      C39    4 C31  C40  H46  H47
CONECT      C40    4 N28  C39  H48  H49
CONECT      O41    1 C27
CONECT      C42    3 C26  C43  H50
CONECT      C43    3 C16  C42  H51
CONECT      H1     1 C15
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H21    1 N18
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 C38
CONECT      H45    1 C38
CONECT      H46    1 C39
CONECT      H47    1 C39
CONECT      H48    1 C40
CONECT      H49    1 C40
CONECT      H50    1 C42
CONECT      H51    1 C43
CONECT      H52    1 C15
CONECT      H53    1 C14
END   
HET    6P9             94
HETNAM     6P9 [2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-
HETNAM   2 6P9 yl)ethyl]piperidin-1-yl}methanone)
FORMUL      6P9    C36 H51 N5 O2

RESIDUE   6PB     25
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   C61
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      C61    3 C6   C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62 BR63  C64
CONECT     BR63    1 C63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      HN7    1 N7
END   
HET    6PB             25
HETNAM     6PB 6-(3-bromophenyl)-7H-purin-2-amine
FORMUL      6PB    C11 H8 Br1 N5

RESIDUE   6PC     14
CONECT      C1     3 C2   C6   N2
CONECT      C3     3 C4   N2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 C1   O1   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      N2     2 C1   C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    6PC             14
HETSYN     6PC PICOLINIC ACID
HETNAM     6PC PYRIDINE-2-CARBOXYLIC ACID
FORMUL      6PC    C6 H5 N1 O2

RESIDUE   6PD    110
CONECT      C13    4 C12  C14  C16  H1
CONECT      C15    4 N10  C14  H2   H3
CONECT      C17    4 C16  N18  H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  N18  H10  H11
CONECT      C26    3 C25  C27  H12
CONECT      C28    3 C27  C29  O31
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N38
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  N24
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  C08  H14
CONECT      C08    3 C03  C07  H15
CONECT      C09    3 C06  N10  O23
CONECT      N10    3 C15  C09  C11
CONECT      C11    4 N10  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C16    4 C13  C17  H22  H23
CONECT      N18    3 C17  C22  C19
CONECT      C19    4 C20  N18  H25  H26
CONECT      O23    1 C09
CONECT      N24    3 C04  C25  H27
CONECT      C25    3 C26  N24  C30
CONECT      C27    3 C26  C28  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  N33  H31  H32
CONECT      N33    3 C32  C34  C37
CONECT      C34    4 N33  C35  H34  H35
CONECT      C35    4 C34  C36  H36  H37
CONECT      C36    4 C35  C37  H38  H39
CONECT      C37    4 N33  C36  H40  H41
CONECT      N38    3 C02  C39  C43
CONECT      C39    4 N38  C40  H42  H43
CONECT      C40    4 C39  C41  H44  H45
CONECT      C41    4 C40  C42  C44  H46
CONECT      C42    4 C41  C43  H47  H48
CONECT      C43    4 N38  C42  H49  H50
CONECT      C44    4 C41  C45  H51  H52
CONECT      C45    4 C44  N46  H53  H54
CONECT      N46    3 C45  C47  C50
CONECT      C47    4 N46  C48  H56  H57
CONECT      C48    4 C47  C49  H58  H59
CONECT      C49    4 C48  C50  H60  H61
CONECT      C50    4 N46  C49  H62  H63
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C05
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 N24
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C40
CONECT      H45    1 C40
CONECT      H46    1 C41
CONECT      H47    1 C42
CONECT      H48    1 C42
CONECT      H49    1 C43
CONECT      H50    1 C43
CONECT      H51    1 C44
CONECT      H52    1 C44
CONECT      H53    1 C45
CONECT      H54    1 C45
CONECT      H56    1 C47
CONECT      H57    1 C47
CONECT      H58    1 C48
CONECT      H59    1 C48
CONECT      H60    1 C49
CONECT      H61    1 C49
CONECT      H62    1 C50
CONECT      H63    1 C50
END   
HET    6PD            110
HETNAM     6PD [4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyr
HETNAM   2 6PD rolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrol
HETNAM   3 6PD idin-1-ylmethoxy)phenyl]amino]phenyl]methanone
FORMUL      6PD    C41 H60 N6 O3

RESIDUE   6PE     60
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O8
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O6   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   C4
CONECT      C4     3 O4   O5   C5
CONECT      O5     1 C4
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   H14  H15  H16
CONECT      O6     2 C2   C10
CONECT      C10    3 O6   O7   C11
CONECT      O7     1 C10
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  H25  H26  H27
CONECT      O8     2 P1   C16
CONECT      C16    4 O8   C17  H28  H29
CONECT      C17    4 C16  N1   H30  H31
CONECT      N1     3 C17  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 N1
CONECT      H33    1 N1
END   
HET    6PE             60
HETNAM     6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      6PE    C17 H33 N1 O8 P1 1-

RESIDUE   6PF     56
CONECT      N1     3 C5   S    H1
CONECT      N3     3 C15  C19  C16
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 N1   C4   C1
CONECT      C6     4 S    H4   H5   H6
CONECT      C7     3 C8   C20  C3
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 O3   C9   H8
CONECT      C13    3 C20  N2   C12
CONECT      C15    4 N3   C14  H9   H10
CONECT      C17    4 O5   C16  H11  H12
CONECT      C20    3 C7   C13  H13
CONECT      O4     1 C14
CONECT      C14    3 C15  O4   N2
CONECT      C19    4 N3   C18  H14  H15
CONECT      C18    4 C19  O5   H16  H17
CONECT      O5     2 C17  C18
CONECT      C16    4 N3   C17  H18  H19
CONECT      N2     3 C13  C14  H20
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  O3   H21
CONECT      O3     2 C10  C11
CONECT      C9     3 C8   C10  C12
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   N    H22
CONECT      N      2 C2   C1
CONECT      S      4 N1   C6   O1   O2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 C5   N    O
CONECT      O      2 C1   C
CONECT      C      4 O    H23  H24  H25
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 N2
CONECT      H21    1 C11
CONECT      H22    1 C2
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    6PF             56
HETNAM     6PF N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-d
HETNAM   2 6PF ihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
FORMUL      6PF    C21 H24 N4 O6 S1

RESIDUE   6PG     30
CONECT      C1     3 C2   O1A  O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1A    1 C1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    6PG             30
HETNAM     6PG 6-PHOSPHOGLUCONIC ACID
FORMUL      6PG    C6 H13 O10 P1

RESIDUE   6PH    101
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P   HO13
CONECT      O14    2 P   HO14
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  C3D  H3C H3CA
CONECT      C3D    4 C3C  H3D H3DA H3DB
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B  H58
CONECT      C2C    4 C2B  C2D  H2C  H59
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  C2F  H2E  H60
CONECT      C2F    4 C2E  H2F H2FA  H61
xxCONECT     HO13    1 O13
xxCONECT     HO14    1 O14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT     H3DB    1 C3D
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT      H2C    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT      H2F    1 C2F
CONECT     H2FA    1 C2F
CONECT      H58    1 C2B
CONECT      H59    1 C2C
CONECT      H60    1 C2E
CONECT      H61    1 C2F
END   
HET    6PH            101
HETSYN     6PH PHOSPHATIDIC ACID
HETNAM     6PH (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl p
HETNAM   2 6PH entadecanoate
FORMUL      6PH    C31 H61 O8 P1

RESIDUE   6PJ    138
CONECT      N2     3 C22  C23  H1
CONECT      C2     3 C1   S1   C3
CONECT      O2     1 S1
CONECT      N3     3 C11  C46  C48
CONECT      C1     3 C2   C6   C50
CONECT      O7     1 C22
CONECT      C22    3 N2   O7   C21
CONECT      C23    4 N2   C24  H2   H3
CONECT      C24    4 C23  C25  H4   H5
CONECT      C25    4 C24  O8   H6   H7
CONECT      O8     2 C25  C26
CONECT      C26    4 O8   C27  H8   H9
CONECT      C27    4 C26  O9   H10  H11
CONECT      O9     2 C27  C28
CONECT      C28    4 O9   C29  H12  H13
CONECT      C29    4 C28  O10  H14  H15
CONECT      O10    2 C29  C30
CONECT      C30    4 O10  C31  H16  H17
CONECT      C31    4 C30  C32  H18  H19
CONECT      C32    4 C31  H20  H21  H22
CONECT      C21    4 C22  C20  H23  H24
CONECT      C20    4 C21  C19  H25  H26
CONECT      C19    4 C20  C18  H27  H28
CONECT      C18    4 C19  N1   H29  H30
CONECT      N1     3 C18  C33  C17
CONECT      C33    3 N1   C42  C34
CONECT      C42    3 C33  C41  C43
CONECT      C41    3 C42  C40  C36
CONECT      C40    3 C41  C39  H31
CONECT      C39    3 C40  S4   C38
CONECT      S4     4 C39  O16  O15  O14
CONECT      O16    2 S4   H62
CONECT      O15    1 S4
CONECT      O14    1 S4
CONECT      C38    3 C39  C37  H32
CONECT      C37    3 C38  S3   C36
CONECT      S3     4 C37  O13  O12  O11
CONECT      O13    1 S3
CONECT      O12    1 S3
CONECT      O11    2 S3   H63
CONECT      C36    3 C41  C37  C35
CONECT      C35    3 C36  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C43    4 C42  C44  C45  C17
CONECT      C44    4 C43  H35  H36  H37
CONECT      C45    4 C43  H38  H39  H40
CONECT      C17    3 N1   C43  C16
CONECT      C16    3 C17  C15  H41
CONECT      C15    3 C16  C14  H42
CONECT      C14    3 C15  C13  H43
CONECT      C13    4 C14  C12  H44  H45
CONECT      C12    3 C13  C11  H46
CONECT      C11    3 N3   C12  C8
CONECT      C8     4 C11  C10  C9   C7
CONECT      C10    4 C8   H47  H48  H49
CONECT      C9     4 C8   H50  H51  H52
CONECT      C46    4 N3   C47  H53  H54
CONECT      C47    4 C46  H55  H56  H57
CONECT      C48    3 N3   C7   C49
CONECT      C7     3 C8   C48  C6
CONECT      C6     3 C1   C7   C5
CONECT      C49    3 C48  C50  H58
CONECT      C50    3 C1   C49  H59
CONECT      S1     4 C2   O2   O3   O1
CONECT      O3     2 S1   H64
CONECT      O1     1 S1
CONECT      C3     3 C2   C4   H60
CONECT      C4     3 C3   C5   S2
CONECT      C5     3 C6   C4   H61
CONECT      S2     4 C4   O4   O5   O6
CONECT      O4     1 S2
CONECT      O5     2 S2   H65
CONECT      O6     1 S2
CONECT      H1     1 N2
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C40
CONECT      H32    1 C38
CONECT      H33    1 C35
CONECT      H34    1 C34
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C45
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C16
CONECT      H42    1 C15
CONECT      H43    1 C14
CONECT      H44    1 C13
CONECT      H45    1 C13
CONECT      H46    1 C12
CONECT      H47    1 C10
CONECT      H48    1 C10
CONECT      H49    1 C10
CONECT      H50    1 C9
CONECT      H51    1 C9
CONECT      H52    1 C9
CONECT      H53    1 C46
CONECT      H54    1 C46
CONECT      H55    1 C47
CONECT      H56    1 C47
CONECT      H57    1 C47
CONECT      H58    1 C49
CONECT      H59    1 C50
CONECT      H60    1 C3
CONECT      H61    1 C5
CONECT      H62    1 O16
CONECT      H63    1 O11
CONECT      H64    1 O3
CONECT      H65    1 O5
END   
HET    6PJ            138
HETNAM     6PJ CY5.5-PEG2
FORMUL      6PJ    C50 H65 N3 O16 S4

RESIDUE   6PK     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C4   S8   H4   H5
CONECT      C12    4 C13  C30  N11  H6
CONECT      C13    3 C12  N15  O14
CONECT      C16    4 N15  C17  H7   H8
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H11
CONECT      C24    3 C27  C25  C23
CONECT      C27    3 C24  N29  N28
CONECT      N29    3 C27  H12  H13
CONECT      C30    4 C12  O31  H14  H15
CONECT      C32    4 C33  O31  H16  H17
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H18
CONECT      C35    3 C34  C36  H19
CONECT      C4     3 C3   C7   C5
CONECT      S8     4 C7   N11  O10  O9
CONECT      N11    3 C12  S8   H20
CONECT      O31    2 C30  C32
CONECT      C38    3 C33  C37  H21
CONECT      C37    3 C38  C36  H22
CONECT      C36    3 C35  C37  H23
CONECT      N15    3 C13  C16  H24
CONECT      C17    3 C16  N19  O18
CONECT      N19    3 C20  C17  H25
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C24  C26  H27
CONECT      N28    2 C27  H28
CONECT      C23    3 C22  C24  H29
CONECT      O18    1 C17
CONECT      O14    1 C13
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 C4   C6   H30
CONECT      C6     3 C1   C5   H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 N29
CONECT      H13    1 N29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 N11
CONECT      H21    1 C38
CONECT      H22    1 C37
CONECT      H23    1 C36
CONECT      H24    1 N15
CONECT      H25    1 N19
CONECT      H26    1 C26
CONECT      H27    1 C25
CONECT      H28    1 N28
CONECT      H29    1 C23
CONECT      H30    1 C5
CONECT      H31    1 C6
END   
HET    6PK             69
HETNAM     6PK O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoyl
HETNAM   2 6PK phenyl)methyl]glycinamide
FORMUL      6PK    C27 H31 N5 O5 S1

RESIDUE   6PL    137
CONECT      C26    4 C25 H261 H262 H263
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  O11  O3
CONECT      O11    1 C11
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT      H2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    6PL            137
HETSYN     6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
HETNAM     6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOX
HETNAM   2 6PL Y)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-O
HETNAM   3 6PL XIDE
FORMUL      6PL    C42 H85 N1 O8 P1 1+

RESIDUE   6PM     42
CONECT      C01    3 C02  N05  H1
CONECT      C02    3 C01  C03  C08
CONECT      C06    4 N05  H2   H3   H4
CONECT      C07    4 C03  H5   H6   H7
CONECT      N09    3 C08  N10  H8
CONECT      C11    3 C13  N10  C12
CONECT      C13    4 C11  C15  C14  H9
CONECT      C15    4 C13  H10  H11  H12
CONECT      C16    3 C17  C14  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C14  H16
CONECT      C22    4 O21  H17  H18  H19
CONECT      C03    3 C02  C07  N04
CONECT      N04    2 C03  N05
CONECT      N05    3 C01  C06  N04
CONECT      C08    3 C02  N09  C12
CONECT      N10    2 N09  C11
CONECT      C12    3 C11  C08  H20
CONECT      C14    3 C13  C16  C20
CONECT      O21    2 C18  C22
CONECT      H1     1 C01
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 N09
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C12
END   
HET    6PM             42
HETNAM     6PM 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H
HETNAM   2 6PM -3,4'-bipyrazole
FORMUL      6PM    C17 H20 N4 O1

RESIDUE   6PN     42
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    2 CAR HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAS  HAF
CONECT      CAG    3 CAE  CAS  HAG
CONECT      CAH    3 CAI  CAQ  HAH
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAQ  HAO HAOA
CONECT      OAP    2 CAS  CAT
CONECT      CAQ    3 CAH  CAJ  CAO
CONECT      CAR    3 OAB  CAJ  CAT
CONECT      CAS    3 CAF  CAG  OAP
CONECT      CAT    3 CAI  OAP  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    6PN             42
HETNAM     6PN 5-hexyl-2-phenoxyphenol
FORMUL      6PN    C18 H22 O2

RESIDUE   6PO     46
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N1   O6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN1  HN2
CONECT      N3     2 C4   C2
CONECT      O6     2 C6   C1X
CONECT      C1X    4 O6   C2X H1X1 H1X2
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C2X H3X1 H3X2 H3X3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N2
CONECT      HN2    1 N2
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT     H3X1    1 C3X
CONECT     H3X2    1 C3X
CONECT     H3X3    1 C3X
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6PO             46
HETNAM     6PO 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 6PO -6-propoxy-9H-purin-2-amine
FORMUL      6PO    C13 H20 N5 O7 P1

RESIDUE   6PP     30
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAB    4 CAK  HAB HABA HABB
CONECT      OAC    2 CAL HOAC
CONECT      OAD    2 CAM HOAD
CONECT      CAE    3 CAJ  CAK  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAI    4 CAA  CAK  HAI HAIA
CONECT      CAJ    4 CAE  CAN  HAJ HAJA
CONECT      CAK    3 CAB  CAE  CAI
CONECT      CAL    3 OAC  CAG  CAM
CONECT      CAM    3 OAD  CAL  CAN
CONECT      CAN    3 CAH  CAJ  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    6PP             30
HETNAM     6PP 3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol
FORMUL      6PP    C12 H16 O2

RESIDUE   6PQ     38
CONECT      C01    3 C02  C04  S05
CONECT      C02    3 C01  C07  N06
CONECT      N03    2 C04  C09
CONECT      C04    3 C01  N03  C14
CONECT      C07    3 C02  C10  H1
CONECT      C10    3 C07  C11  N08
CONECT      C11    4 C10  C12  H2   H3
CONECT      C13    3 C17  C18  O20
CONECT      C15    3 C18  C12  H4
CONECT      C16    3 C17  C12  H5
CONECT      C17    3 C13  C16  H6
CONECT      C18    3 C13  C15  H7
CONECT      C19    4 C09  H8   H9   H10
CONECT      C21    4 O20  H11  H12  H13
CONECT      S05    2 C01  C09
CONECT      N06    3 C02  N08  H14
CONECT      N08    2 C10  N06
CONECT      C09    3 N03  C19  S05
CONECT      C12    3 C11  C15  C16
CONECT      C14    4 C04  H15  H16  H17
CONECT      O20    2 C13  C21
CONECT      H1     1 C07
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N06
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    6PQ             38
HETNAM     6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dim
HETNAM   2 6PQ ethyl-1,3-thiazole
FORMUL      6PQ    C16 H17 N3 O1 S1

RESIDUE   6PR     27
CONECT      OAH    2 PAP HOAH
CONECT      PAP    4 OAH  OAG  OAE  CAJ
CONECT      OAG    1 PAP
CONECT      OAE    2 PAP HOAE
CONECT      CAJ    4 PAP  CAN HAJ1 HAJ2
CONECT      CAN    3 CAJ  OAD  N
CONECT      OAD    1 CAN
CONECT      N      3 CAN  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG  HOD2
CONECT      OD1    1 CG
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C   HAA1 HAA2
xxCONECT     HOAH    1 OAH
xxCONECT     HOAE    1 OAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HOD2    1 OD2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    6PR             27
HETSYN     6PR (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE
HETNAM     6PR (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID
FORMUL      6PR    C6 H11 N2 O7 P1

RESIDUE   6PS     37
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  S03  N06
CONECT      C04    3 C05  S03  C08
CONECT      C05    3 C04  C07  N06
CONECT      C07    4 C05  H4   H5   H6
CONECT      N09    3 C08  N10  H7
CONECT      C11    3 C13  N10  C12
CONECT      C13    4 C11  C15  C14  H8
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C15  C19  H13
CONECT      S03    2 C02  C04
CONECT      N06    2 C02  C05
CONECT      C08    3 C04  N09  C12
CONECT      N10    2 N09  C11
CONECT      C12    3 C11  C08  H14
CONECT      C14    4 C13  H15  H16  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 N09
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    6PS             37
HETNAM     6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}
HETNAM   2 6PS -1,3-thiazole
FORMUL      6PS    C16 H17 N3 S1

RESIDUE   6PT     47
CONECT      C18    3 C17  C19  H1
CONECT      C9     3 C10  C8   H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C6   H4
CONECT      C16    3 C15  C17  H5
CONECT      C12    3 C13  C2   O1
CONECT      C6     3 C11  C1   C7
CONECT      C5     4 C4   H6   H7   H8
CONECT      C20    3 O2   O3   C17
CONECT      C3     3 N2   C21  C2
CONECT      O2     1 C20
CONECT      C13    4 C12  H9   H10  H11
CONECT      N2     3 C3   C14  H12
CONECT      C14    3 N2   C15  C19
CONECT      C15    3 C16  C14  H13
CONECT      O3     2 C20  H14
CONECT      C17    3 C18  C16  C20
CONECT      C19    3 C18  C14  H15
CONECT      C21    3 C3   O4   N3
CONECT      O4     1 C21
CONECT      C2     3 C12  C3   C1
CONECT      O1     1 C12
CONECT      C1     3 C6   C2   N1
CONECT      N1     2 C1   N3
CONECT      N3     3 C21  N1   C4
CONECT      C4     4 C5   N3   H16  H17
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C6   C8   H19
CONECT      H1     1 C18
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N2
CONECT      H13    1 C15
CONECT      H14    1 O3
CONECT      H15    1 C19
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C8
CONECT      H19    1 C7
END   
HET    6PT             47
HETNAM     6PT 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazi
HETNAM   2 6PT n-4-yl)amino]benzoic acid
FORMUL      6PT    C21 H19 N3 O4

RESIDUE   6PU     69
CONECT      N1     3 C4   C17  C3
CONECT      N3     3 C13  C14  S
CONECT      C4     4 N1   C5   H2   H3
CONECT      C5     4 C4   C6   C2   H4
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C11  C9   H7
CONECT      C13    4 N3   C12  H8   H9
CONECT      C15    4 N2   C14  H10  H11
CONECT      C17    4 N1   C25  C18  H12
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C24    3 F    C23  C25
CONECT      F      1 C24
CONECT      C23    3 C22  C24  H15
CONECT      C25    3 C17  C20  C24
CONECT      C19    4 C20  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C3     4 N1   C2   H20  H21
CONECT      C2     4 C5   C3   N    H22
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H24  H25  H26
CONECT      C      4 N    H27  H28  H29
CONECT      C11    3 C6   C10  H30
CONECT      C9     3 C8   C10  N2
CONECT      N2     3 C15  C9   C12
CONECT      C14    4 N3   C15  H31  H32
CONECT      S      4 N3   O1   C16  O
CONECT      O1     1 S
CONECT      C16    4 S    H33  H34  H35
CONECT      O      1 S
CONECT      C12    4 C13  N2   H36  H37
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C11
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H36    1 C12
CONECT      H37    1 C12
END   
HET    6PU             69
HETNAM     6PU (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N
HETNAM   2 6PU -dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl
HETNAM   3 6PU }pyrrolidin-3-amine
FORMUL      6PU    C26 H35 F1 N4 O2 S1

RESIDUE   6PV     76
CONECT      C1     3 N1   N2   N6
CONECT      C2     3 C3   O3   N2
CONECT      C3     3 C2   C19  C4
CONECT      O1     1 C10
CONECT      O2     1 C12
CONECT      O3     2 C2   C20
CONECT      C11    4 C12  N3   H1   H2
CONECT      C12    3 O2   C11  N4
CONECT      C13    3 C14  C18  N4
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C13  C17  H7
CONECT      C19    3 C3   N1   H8
CONECT      C20    4 O3   C21  H9   H10
CONECT      C21    4 C20  C22  C25  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    4 C22  N5   H14  H15
CONECT      C24    4 C25  N5   H16  H17
CONECT      C25    4 C21  C24  H18  H19
CONECT      C26    3 C27  N6   C32
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C29  O4   C32
CONECT      N1     2 C1   C19
CONECT      N2     2 C1   C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H23
CONECT      C6     3 C5   C7   H24
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H25
CONECT      C9     3 C4   C8   H26
CONECT      C10    3 O1   C7   N3
CONECT      N3     3 C11  C10  H27
CONECT      N4     3 C12  C13  H28
CONECT      N5     3 C23  C24  H29
CONECT      N6     3 C1   C26  H31
CONECT      O4     2 C30  C31
CONECT      C31    4 O4   H32  H33  H34
CONECT      C32    3 C26  C30  H35
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 N3
CONECT      H28    1 N4
CONECT      H29    1 N5
CONECT      H31    1 N6
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C32
END   
HET    6PV             76
HETNAM     6PV 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methox
HETNAM   2 6PV y]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzami
HETNAM   3 6PV de
FORMUL      6PV    C32 H34 N6 O4

RESIDUE   6PW     63
CONECT      O1     2 C21  C20
CONECT      C7     3 C6   C8   H1
CONECT      O2     2 C23  H2
CONECT      C6     3 C7   C5   H3
CONECT      C1     3 C2   C8   N
CONECT      N1     3 C10  C16  C
CONECT      C5     3 C6   C2   H4
CONECT      C4     3 C3   C    H5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C5   C3
CONECT      O      1 C17
CONECT      C17    3 O    N2   C14
CONECT      N2     3 C17  C18  H7
CONECT      C18    4 N2   C22  C19  H8
CONECT      C22    4 C18  C21  H9   H10
CONECT      C21    4 O1   C22  H11  H12
CONECT      C20    4 O1   C23  C19  H13
CONECT      C23    4 O2   C20  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C14    4 C17  C11  C15  H18
CONECT      C11    4 C14  C13  C12  C10
CONECT      C13    4 C11  H19  H20  H21
CONECT      C12    4 C11  H22  H23  H24
CONECT      C10    4 N1   C11  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 N1   C15  H29  H30
CONECT      C      3 N1   C4   N
CONECT      C8     3 C7   C1   C9
CONECT      C9     4 C8   H31  H32  H33
CONECT      N      2 C1   C
CONECT      H1     1 C7
CONECT      H2     1 O2
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 N2
CONECT      H8     1 C18
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 C9
END   
HET    6PW             63
HETNAM     6PW 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-m
HETNAM   2 6PW ethylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-eryth
HETNAM   3 6PW ro-hexitol
FORMUL      6PW    C24 H33 N3 O3

RESIDUE   6PX     66
CONECT      C1     4 C2   N1   C3   H1
CONECT      C2     3 C1   O1   N5
CONECT      C4     4 C3   C5   H2   H3
CONECT      C6     3 N2   N3   N4
CONECT      C8     3 C13  N5   C9
CONECT      C10    3 C11  C12  H4
CONECT      C13    3 C8   C11  H5
CONECT      C19    3 C21  C17  H6
CONECT      C21    3 C19  C22  H7
CONECT      C23    4 O5   H8   H9   H10
CONECT      N1     3 C1   H11  H12
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   H14  H15
CONECT      C5     4 C4   N2   H16  H17
CONECT      N2     3 C6   C5   H18
CONECT      N3     2 C6   H19
CONECT      N4     3 C6   H20  H21
CONECT      C7     3 O2   C11  N7
CONECT      N5     3 C2   C8   H22
CONECT      O2     1 C7
CONECT      C9     3 C8   N6   C12
CONECT      N6     3 C9   H23  H24
CONECT      C11    3 C10  C13  C7
CONECT      C12    3 C10  C9   H25
CONECT      N7     3 C7   C14  H26
CONECT      C14    4 N7   C15  C16  H27
CONECT      C15    3 C14  O3   O5
CONECT      O3     1 C15
CONECT      C16    4 C14  C17  H28  H29
CONECT      C17    3 C19  C16  C18
CONECT      C18    3 C17  C20  H30
CONECT      C20    3 C18  C22  H31
CONECT      C22    3 C21  C20  O4
CONECT      O4     2 C22  H32
CONECT      O5     2 C23  C15
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 N2
CONECT      H19    1 N3
CONECT      H20    1 N4
CONECT      H21    1 N4
CONECT      H22    1 N5
CONECT      H23    1 N6
CONECT      H24    1 N6
CONECT      H25    1 C12
CONECT      H26    1 N7
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C18
CONECT      H31    1 C20
CONECT      H32    1 O4
END   
HET    6PX             66
HETNAM     6PX methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]
HETNAM   2 6PX -L-tyrosinate
FORMUL      6PX    C23 H31 N7 O5

RESIDUE   6PY     57
CONECT      N4     3 C4   C14 HN41
CONECT      C17    4 O18  H2   H1   H9
CONECT      C20    4 C19  N22  H10  H11
CONECT      C21    3 O7   N22  O23
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      C5     4 C6   C4   N5   H5
CONECT      C4     4 N4   C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O6   C1
CONECT      O6     2 C6   C2
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      O7     2 C21  C7
CONECT      O8     2 C8   HO8
CONECT      C14    3 N4   N15  N16
CONECT      N15    3 C14  H20  H21
CONECT      N16    2 C14  H22
CONECT      O18    2 C17  C19
CONECT      C19    4 C20  O18  H23  H24
CONECT      N22    3 C20  C21  H25
CONECT      O23    1 C21
CONECT      N5     3 C5   C10  HN5
CONECT      O10    1 C10
CONECT      C10    3 C11  N5   O10
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    2 C1  HOB1
CONECT      O1A    1 C1
CONECT     HN41    1 N4
CONECT      H2     1 C17
CONECT      H1     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      H20    1 N15
CONECT      H21    1 N15
CONECT      H22    1 N16
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 N22
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
END   
HET    6PY             57
HETSYN     6PY 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri
HETSYN   2 6PY deoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galac
HETSYN   3 6PY to-non-2-  enonic acid
HETNAM     6PY 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideox
HETNAM   2 6PY y-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-n
HETNAM   3 6PY on-2-enon  ic acid
FORMUL      6PY    C16 H27 N5 O9

RESIDUE   6PZ     45
CONECT      N1     3 C7  C10A  H1
CONECT      C7     4 N1   C8   C6   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   H92  H91  H6A
CONECT      O8     2 C8   HO8
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   C2
CONECT      C5     4 C6   N5   C4   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 O6   C3   C1   O2
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT     C10A    3 N1  O10A C11A
CONECT     O10A    1C10A
CONECT     C11A    4C10A  H17  H18  H19
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H6A    1 C9
CONECT      HO8    1 O8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      O2     2 C2   HO2
CONECT     HO1B    1 O1B
CONECT      H17    1C11A
CONECT      H18    1C11A
CONECT      H19    1C11A
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
END   
HET    6PZ             45
HETSYN     6PZ (2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-
HETSYN   2 6PZ 1-acetamido-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2
HETSYN   3 6PZ -carboxyl  ic acid; Pseudaminic acid; 5,7-bisacetamido-
HETSYN   4 6PZ 3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-uloson
HETSYN   5 6PZ ic acid; 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-
HETSYN   6 6PZ L-manno-non-2-ulosonic acid; 5,7-bisacetamido-3,5,7,9-t
HETSYN   7 6PZ etradeoxy-L-glycero-manno-non-2-ulosonic acid
HETNAM     6PZ 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-m
HETNAM   2 6PZ anno-non-2-ulopyranosonic acid
FORMUL      6PZ    C13 H22 N2 O8

RESIDUE   6Q0     42
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C8   H2
CONECT      C3     3 C1   C9   H3
CONECT      C7     3 C12  C5   H4
CONECT      C8     3 C2   C13  H5
CONECT      C9     3 C3   C13  H6
CONECT      C10    3 C11  C4   C5
CONECT      C11    3 C10  C14  C15
CONECT      C12    3 C7   C6   C18
CONECT      C13    3 C8   C9   S24
CONECT      C14    3 C11  C16  N19
CONECT      C15    3 C11  C17  O23
CONECT      C16    4 C14  H7   H8   H9
CONECT      C4     3 C10  C6   H10
CONECT      C5     3 C7   C10  H11
CONECT      C6     3 C12  C4   H12
CONECT      C17    4 C15  H13  H14  H15
CONECT      C18    4 C12  N20  H16  H17
CONECT      N19    2 C14  O23
CONECT      N20    3 C18  S24  H18
CONECT      O21    1 S24
CONECT      O22    1 S24
CONECT      O23    2 C15  N19
CONECT      S24    4 C13  N20  O21  O22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N20
END   
HET    6Q0             42
HETNAM     6Q0 ~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]be
HETNAM   2 6Q0 nzenesulfonamide
FORMUL      6Q0    C18 H18 N2 O3 S1

RESIDUE   6Q1     69
CONECT      C12    3 C07  C11 H121
CONECT      C14    3 C13  N15 H141
CONECT      C17    4 C18  C16 H171 H172
CONECT      C18    4 C17  N19 H182 H181
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C20  C23 H222 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  N26 H251 H252
CONECT      C01    4 N02 H012 H013 H011
CONECT      N02    3 C01  C03  C34
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  N05 H042 H041
CONECT      N05    3 C04  C06  C33
CONECT      C06    4 N05  C07 H062 H061
CONECT      C07    3 C12  C06  C08
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11  C13
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C14  C10  C30
CONECT      N15    3 C14  C16  C31
CONECT      C16    4 C17  N15 H161 H162
CONECT      N19    3 C18  C20 H191
CONECT      O21    1 C20
CONECT      N26    3 C25  C27 H261
CONECT      C27    3 N26  N28  N32
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30 H291
CONECT      C30    3 C13  C29  C31
CONECT      C31    3 N15  C30  N32
CONECT      N32    2 C27  C31
CONECT      C33    4 N05  C34 H332 H331
CONECT      C34    4 N02  C33 H342 H341
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 N19
CONECT     H261    1 N26
CONECT     H291    1 C29
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
END   
HET    6Q1             69
HETSYN     6Q1 UNC2434
HETNAM     6Q1 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9
HETNAM   2 6Q1 ,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1
HETNAM   3 6Q1 ,3,5,9]te traazacyclotetradecin-8(3H)-one
FORMUL      6Q1    C26 H35 N7 O1

RESIDUE   6Q2     45
CONECT      C18    3 N17  C19  C23
CONECT      C9     3 C11  N10  C8
CONECT      C11    3 C9   C16  C12
CONECT      C16    3 C11  C15  H1
CONECT      C12    3 C11  C13  H2
CONECT      C6     3 C5   C1   C7
CONECT      C5     3 C6   O24  N4
CONECT      C20    3 C19  O25  C21
CONECT      C3     4 C2   N4   H3   H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C16  C14  H7
CONECT      O24    1 C5
CONECT      C1     3 C6   C2   N10
CONECT      C2     4 C3   C1   H8   H9
CONECT      N4     3 C5   C3   H10
CONECT      N10    2 C9   C1
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C6   C8   N17
CONECT      N17    3 C18  C7   H12
CONECT      C19    3 C18  C20  H13
CONECT      O25    2 C20  C26
CONECT      C26    4 O25  H14  H15  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 N4
CONECT      H11    1 C8
CONECT      H12    1 N17
CONECT      H13    1 C19
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    6Q2             45
HETNAM     6Q2 4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-nap
HETNAM   2 6Q2 hthyridin-5(6H)-one
FORMUL      6Q2    C21 H19 N3 O2

RESIDUE   6Q3     26
CONECT      N3     2 C2   C4
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H21N H22N
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C7   C5
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C4     3 N3   C5   O3'
CONECT      C5     3 C6   C4   H5
CONECT      O1'    2 C1'  H1'
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3' H3'1 H3'2
CONECT      O3'    2 C4   C3'
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H5     1 C5
CONECT      H1'    1 O1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    6Q3             26
HETNAM     6Q3 3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL
FORMUL      6Q3    C8 H13 N3 O2

RESIDUE   6Q4     78
CONECT      C5     3 C6   N4   N7
CONECT      C6     3 C5   C1   C30
CONECT      C10    3 C9   C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C12  O16  N17
CONECT      C20    4 C21  C19  H3   H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C24    3 C23  N25  O26
CONECT      C28    4 C27  H9   H10  H11
CONECT      C1     3 C6   N2   H12
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N8
CONECT      N4     2 C5   C3
CONECT      N7     3 C5   C19  H13
CONECT      N8     3 C3   C9   H14
CONECT      C9     3 C10  N8   C14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C9   H16
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  C34
CONECT      C18    4 N17  H17  H18  H19
CONECT      C19    4 C20  N7   C23  H20
CONECT      C23    4 C22  C24  C19  H21
CONECT      N25    3 C24  C27  H22
CONECT      O26    1 C24
CONECT      C27    4 C28  N25  C29  H23
CONECT      C29    4 C27  H24  H25  H26
CONECT      C30    4 C6   F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      C34    4 N17  C35  C39  H27
CONECT      C35    4 C34  C36  H28  H29
CONECT      C36    4 C35  N37  H30  H31
CONECT      N37    3 C36  C38  C40
CONECT      C38    4 N37  C39  H33  H34
CONECT      C39    4 C34  C38  H35  H36
CONECT      C40    4 N37  H37  H38  H39
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C1
CONECT      H13    1 N7
CONECT      H14    1 N8
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C23
CONECT      H22    1 N25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C39
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 C40
END   
HET    6Q4             78
HETNAM     6Q4 N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[
HETNAM   2 6Q4 (propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluorom
HETNAM   3 6Q4 ethyl)pyrimidin-2-yl]amino}benzamide
FORMUL      6Q4    C28 H38 F3 N7 O2

RESIDUE   6Q5     81
CONECT      O3     2 C28  H1
CONECT      C28    3 O3   O2   C14
CONECT      O2     1 C28
CONECT      C14    4 C28  C15  C23  C10
CONECT      C15    4 C14  C12  H2   H3
CONECT      C12    4 C15  C4   H4   H5
CONECT      C4     4 C12  C22  C1   C7
CONECT      C22    4 C4   H6   H7   H8
CONECT      C1     4 C4   C16  C2   C6
CONECT      C16    4 C1   H9   H10  H11
CONECT      C23    4 C14  C27  H12  H13
CONECT      C27    4 C23  C24  H14  H15
CONECT      C24    4 C27  C30  C21  H16
CONECT      C30    4 C24  H17  H18  H19
CONECT      C21    4 C24  C29  C10  H20
CONECT      C29    4 C21  H21  H22  H23
CONECT      C10    4 C14  C21  C7   H24
CONECT      C7     3 C4   C10  C17
CONECT      C17    3 C7   C11  H26
CONECT      C11    4 C17  C2   H28  H29
CONECT      C2     4 C1   C11  C3   H30
CONECT      C3     4 C2   C19  C13  C5
CONECT      C19    4 C3   H31  H32  H33
CONECT      C13    4 C3   C20  H34  H35
CONECT      C20    4 C13  C18  H36  H37
CONECT      C18    4 C20  O1   C9   H38
CONECT      O1     2 C18  H39
CONECT      C9     4 C18  C25  C26  C5
CONECT      C25    4 C9   H40  H41  H42
CONECT      C26    4 C9   H43  H44  H45
CONECT      C5     4 C3   C9   C8   H46
CONECT      C8     4 C5   C6   H47  H48
CONECT      C6     4 C1   C8   H49  H50
CONECT      H1     1 O3
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C24
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C21
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C10
CONECT      H26    1 C17
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C2
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C13
CONECT      H35    1 C13
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C18
CONECT      H39    1 O1
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C26
CONECT      H46    1 C5
CONECT      H47    1 C8
CONECT      H48    1 C8
CONECT      H49    1 C6
CONECT      H50    1 C6
END   
HET    6Q5             81
HETSYN     6Q5 (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic 
HETSYN   2 6Q5 acid
HETNAM     6Q5 Ursolic acid 
FORMUL      6Q5    C30 H48 O3

RESIDUE   6Q6     63
CONECT      N1     3 C4   C5   C8
CONECT      C2     4 C4   C6   C3   H1
CONECT      C4     4 N1   C2   H2   H3
CONECT      C5     4 N1   C1   H4   H5
CONECT      C6     4 C2   H6   H7   H8
CONECT      C7     4 C1   H9   H10  H11
CONECT      C13    3 C17  C11  H12
CONECT      C14    3 C20  C12  O2
CONECT      C15    3 C12  O4   C21
CONECT      C16    3 C18  C11  H13
CONECT      C17    3 C13  C19  O3
CONECT      C18    3 C16  C19  H14
CONECT      C19    3 C17  C18  O5
CONECT      C20    3 C14  C22  H15
CONECT      C24    4 O2   H16  H17  H18
CONECT      O1     1 C8
CONECT      C8     3 N1   O1   C9
CONECT      C3     4 C2   C1   H19  H20
CONECT      C1     4 C5   C7   C3   H21
CONECT      C9     4 C8   C10  H22  H23
CONECT      C10    4 C9   C11  C12  H24
CONECT      C11    3 C13  C16  C10
CONECT      O5     2 C19  C23
CONECT      C23    4 O5   O3   H25  H26
CONECT      O3     2 C17  C23
CONECT      C12    3 C14  C15  C10
CONECT      O4     2 C15  H27
CONECT      C21    3 C15  C22  H28
CONECT      C22    3 C20  C21  O6
CONECT      O6     2 C22  C25
CONECT      C25    4 O6   H29  H30  H31
CONECT      O2     2 C14  C24
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C1
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C10
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 O4
CONECT      H28    1 C21
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C25
END   
HET    6Q6             63
HETNAM     6Q6 (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethy
HETNAM   2 6Q6 lpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propa
HETNAM   3 6Q6 n-1-one
FORMUL      6Q6    C25 H31 N1 O6

RESIDUE   6Q7     60
CONECT      C4     3 C6   C14  H1
CONECT      C5     3 C3   C16  H2
CONECT      C6     3 C4   C16  H3
CONECT      C7     3 C17  C1   H4
CONECT      C8     3 C10  C18  H5
CONECT      C10    3 C8   C19  H6
CONECT      C13    3 C20  C21  H7
CONECT      C15    3 C21  C2   C12
CONECT      C17    3 C7   C12  C27
CONECT      C20    3 C13  C14  N28
CONECT      C21    3 C13  C15  N29
CONECT      C22    3 C16  O30  O33
CONECT      C24    4 C27  H8   H9   H10
CONECT      C26    4 S34  H11  H12  H13
CONECT      C1     3 C7   C2   H14
CONECT      C2     3 C15  C1   H15
CONECT      C3     3 C5   C14  H16
CONECT      C9     3 C11  C18  H17
CONECT      C11    3 C9   C19  H18
CONECT      C12    3 C15  C17  H19
CONECT      C14    3 C4   C20  C3
CONECT      C16    3 C5   C6   C22
CONECT      C18    3 C8   C9   N29
CONECT      C19    3 C10  C11  S34
CONECT      C23    4 C27  H20  H21  H22
CONECT      C25    4 C27  H23  H24  H25
CONECT      C27    4 C17  C24  C23  C25
CONECT      N28    2 C20  N29
CONECT      N29    3 C21  C18  N28
CONECT      O30    2 C22  H26
CONECT      O31    1 S34
CONECT      O32    1 S34
CONECT      O33    1 C22
CONECT      S34    4 C26  C19  O31  O32
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 O30
END   
HET    6Q7             60
HETNAM     6Q7 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-
HETNAM   2 6Q7 1H-pyrazol-3-yl}benzoic acid
FORMUL      6Q7    C27 H26 N2 O4 S1

RESIDUE   6Q8     48
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  N16  H2
CONECT      C20    4 C05  H3   H4   H5
CONECT      C21    3 C04  O22  N23
CONECT      C24    3 N23  C25  C29
CONECT      C26    3 C25  C27  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    3 C01  N03  C06
CONECT      N03    3 C02  C04  H11
CONECT      C04    3 C21  N03  C05
CONECT      C05    3 C20  C04  C06
CONECT      C06    3 C02  C05  S07
CONECT      S07    4 C06  O08  O09  N10
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      N10    3 S07  C11  H12
CONECT      C11    3 N10  C12  C19
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  C18
CONECT      N16    3 C15  N17  H14
CONECT      N17    2 N16  C18
CONECT      C18    3 C14  N17  C19
CONECT      C19    3 C11  C18  H15
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H16
CONECT      C25    3 C24  C26  H17
CONECT      C27    3 C26  C28  F
CONECT      C29    3 C24  C28  H18
CONECT      F      1 C27
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 N03
CONECT      H12    1 N10
CONECT      H13    1 C12
CONECT      H14    1 N16
CONECT      H15    1 C19
CONECT      H16    1 N23
CONECT      H17    1 C25
CONECT      H18    1 C29
END   
HET    6Q8             48
HETNAM     6Q8 ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3
HETNAM   2 6Q8 ,5-dimethyl-1~{H}-pyrrole-2-carboxamide
FORMUL      6Q8    C20 H18 F1 N5 O3 S1

RESIDUE   6Q9     33
CONECT      C13    3 C12  C14  N19
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C14  N18  H2
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N10  O20
CONECT      C03    3 S02  C04  C08
CONECT      C04    3 C03  C05  N06
CONECT      C05    4 C04  H3   H4   H5
CONECT      N06    3 C04  N07  H6
CONECT      N07    2 N06  C08
CONECT      C08    3 C03  N07  C09
CONECT      C09    4 C08  H7   H8   H9
CONECT      N10    3 S02  C11  H10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C11  H11
CONECT      C14    3 C13  C15  C17
CONECT      C16    3 C15  C11  H12
CONECT      N18    3 C17  N19  H13
CONECT      N19    2 C13  N18
CONECT      O20    1 S02
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 N06
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 N10
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 N18
END   
HET    6Q9             33
HETNAM     6Q9 ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4
HETNAM   2 6Q9 -sulfonamide
FORMUL      6Q9    C12 H13 N5 O2 S1

RESIDUE   6QA    118
CONECT      P26    4 O25  O27  O28  O55
CONECT      P29    4 O28  O30  O31  O54
CONECT      P50    4 O49  O51  O52  O53
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  C63  H2
CONECT      C03    4 C02  O04  O59  H3
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06  H4   H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C06  C08  H8   H9
CONECT      C08    4 C07  C09  H10  H11
CONECT      C09    3 C08  S10  O58
CONECT      S10    2 C09  C11
CONECT      C11    4 S10  C12  H12  H13
CONECT      C12    4 C11  N13  H14  H15
CONECT      N13    3 C12  C14  H16
CONECT      C14    3 N13  C15  O57
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  N17  H19  H20
CONECT      N17    3 C16  C18  H21
CONECT      C18    3 N17  C19  O56
CONECT      C19    4 C18  O20  C21  H22
CONECT      O20    2 C19  H23
CONECT      C21    4 C19  C22  C23  C24
CONECT      C22    4 C21  H24  H25  H26
CONECT      C23    4 C21  H27  H28  H29
CONECT      C24    4 C21  O25  H30  H31
CONECT      O25    2 P26  C24
CONECT      O27    2 P26  H32
CONECT      O28    2 P26  P29
CONECT      O30    1 P29
CONECT      O31    2 P29  C32
CONECT      C32    4 O31  C33  H33  H34
CONECT      C33    4 C32  O34  C48  H35
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  N36  C46  H36
CONECT      N36    3 C35  C37  C40
CONECT      C37    3 N36  N38  H37
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  C44
CONECT      C40    3 N36  C39  N41
CONECT      N41    2 C40  C42
CONECT      C42    3 N41  N43  H38
CONECT      N43    2 C42  C44
CONECT      C44    3 C39  N43  N45
CONECT      N45    3 C44  H39  H40
CONECT      C46    4 C35  O47  C48  H41
CONECT      O47    2 C46  H42
CONECT      C48    4 C33  C46  O49  H43
CONECT      O49    2 P50  C48
CONECT      O51    2 P50  H44
CONECT      O52    2 P50  H45
CONECT      O53    1 P50
CONECT      O54    2 P29  H46
CONECT      O55    1 P26
CONECT      O56    1 C18
CONECT      O57    1 C14
CONECT      O58    1 C09
CONECT      O59    2 C03  C60
CONECT      C60    4 O59  C61  C62  H47
CONECT      C61    4 C60  H48  H49  H50
CONECT      C62    4 C60  C63  O64  H51
CONECT      C63    4 C02  C62  H52  H53
CONECT      O64    2 C62  H54
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 N13
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 N17
CONECT      H22    1 C19
CONECT      H23    1 O20
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
xxCONECT      H32    1 O27
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C42
CONECT      H39    1 N45
CONECT      H40    1 N45
CONECT      H41    1 C46
CONECT      H42    1 O47
CONECT      H43    1 C48
xxCONECT      H44    1 O51
xxCONECT      H45    1 O52
xxCONECT      H46    1 O54
CONECT      H47    1 C60
CONECT      H48    1 C61
CONECT      H49    1 C61
CONECT      H50    1 C61
CONECT      H51    1 C62
CONECT      H52    1 C63
CONECT      H53    1 C63
CONECT      H54    1 O64
END   
HET    6QA            118
HETNAM     6QA ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(
HETNAM   2 6QA 6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-y
HETNAM   3 6QA l]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]o
HETNAM   4 6QA xy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamin
HETNAM   5 6QA o]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(
HETNAM   6 6QA oxidanyl)oxan-2-yl]oxypentanethioate
FORMUL      6QA    C32 H54 N7 O21 P3 S1

RESIDUE   6QB     49
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   H2
CONECT      C8     3 N7   N9   N13
CONECT      C10    3 N9   C11  H3
CONECT      C15    3 C14  C16  H4
CONECT      C20    3 C14  C18  H5
CONECT      C21    4 N17  C23  C25  H6
CONECT      C26    3 C25  C27  H7
CONECT      C28    3 C27  C29  CL1
CONECT      C1     4 N2   H8   H9   H10
CONECT      N2     3 C1   C3   N6
CONECT      C3     3 C4   N2   N7
CONECT      N6     2 C5   N2
CONECT      N7     3 C8   C3   H11
CONECT      N9     2 C8   C10
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 C8   C12
CONECT      C14    3 C15  C20  C12
CONECT      C16    3 C15  N17  H13
CONECT      N17    3 C21  C16  C18
CONECT      C18    3 C20  N17  O19
CONECT      O19    1 C18
CONECT      C23    4 C21  O24  H14  H15
CONECT      O24    2 C23  H16
CONECT      C25    3 C21  C26  C30
CONECT      C27    3 C26  C28  H17
CONECT      C29    3 C28  C30  F31
CONECT      C30    3 C25  C29  H18
CONECT      F31    1 C29
CONECT      CL1    1 C28
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N7
CONECT      H12    1 C11
CONECT      H13    1 C16
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 O24
CONECT      H17    1 C27
CONECT      H18    1 C30
END   
HET    6QB             49
HETNAM     6QB 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidany
HETNAM   2 6QB l-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-
HETNAM   3 6QB yl]pyridin-2-one
FORMUL      6QB    C21 H18 Cl1 F1 N6 O2

RESIDUE   6QC     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C6   O8   H4   H5
CONECT      C9     3 N11  O10  O8
CONECT      C12    4 P13  N11  H6   H7
CONECT      C19    4 C20  C21  C18  H8
CONECT      C20    4 C19  H9   H10  H11
CONECT      C21    4 C19  H12  H13  H14
CONECT      C22    3 C17  O23  N24
CONECT      C27    4 C26  H15  H16  H17
CONECT      O15    1 P13
CONECT      P13    4 C12  O15  N16  O14
CONECT      C6     3 C1   C7   C5
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C6   C4   H19
CONECT      N16    3 P13  C17  H20
CONECT      C17    4 C22  N16  C18  H21
CONECT      C18    4 C19  C17  H22  H23
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26  H25  H26
CONECT      C26    4 C27  C25  C28  H27
CONECT      C28    4 C26  C29  H28  C8
CONECT      C29    4 C28  H30  H31  H32
CONECT      O14    2 P13  H33
CONECT      N11    3 C9   C12  H34
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 N16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
xxCONECT      H33    1 O14
CONECT      H34    1 N11
CONECT      C8     4 C28  H29  H35  H36
CONECT      H29    1 C8
CONECT      H35    1 C8
CONECT      H36    1 C8
END   
HET    6QC             66
HETSYN     6QC JC148
HETNAM     6QC ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-me
HETNAM   2 6QC thyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbony
HETNAM   3 6QC laminomethyl)phosphonamidic acid
FORMUL      6QC    C21 H36 N3 O5 P1

RESIDUE   6QD     34
CONECT      C15    4 C14  P16  H1   H2
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H3
CONECT      N05    3 C04  C06  H4
CONECT      C06    3 N05  C07  N10
CONECT      C07    3 C02  C06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  H5
CONECT      N10    3 C06  C09  C11
CONECT      C11    4 N10  C12  H6   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C15  C13  H12  H13
CONECT      P16    4 C15  O17  O18  O19
CONECT      O17    1 P16
CONECT      O18    2 P16  H14
CONECT      O19    2 P16  H15
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C04
CONECT      H4     1 N05
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
xxCONECT      H14    1 O18
xxCONECT      H15    1 O19
END   
HET    6QD             34
HETSYN     6QD 9-[5-(phosphonoheptyl]hypoxanthine
HETNAM     6QD 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic ac
HETNAM   2 6QD id
FORMUL      6QD    C10 H15 N4 O4 P1

RESIDUE   6QE     53
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C16  N3
CONECT      O4     2 N3   C5
CONECT      C8     3 C9   C14  O7
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C14  F13
CONECT      C14    3 C8   C12  F15
CONECT      C16    3 C2   C5   C17
CONECT      C19    3 C20  C18  H7
CONECT      C20    3 C19  C21  C30
CONECT      C21    4 C20  N22  H8   H9
CONECT      C27    4 C26  H10  H11  H12
CONECT      C30    3 C20  C31  H13
CONECT      C31    3 C30  C17  H14
CONECT      N3     2 C2   O4
CONECT      C5     3 O4   C16  C6
CONECT      C6     4 C5   O7   H15  H16
CONECT      O7     2 C8   C6
CONECT      F13    1 C12
CONECT      F15    1 C14
CONECT      C17    3 C16  C31  C18
CONECT      C18    3 C19  C17  H17
CONECT      N22    3 C21  S23  H18
CONECT      S23    4 N22  O24  O25  C26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      C26    4 C27  S23  C28  C29
CONECT      C28    4 C26  C29  H19  H20
CONECT      C29    4 C26  C28  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C18
CONECT      H18    1 N22
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    6QE             53
HETNAM     6QE ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methy
HETNAM   2 6QE l-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-
HETNAM   3 6QE 1-sulfonamide
FORMUL      6QE    C22 H22 F2 N2 O4 S1

RESIDUE   6QF     23
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 N7   C9   C11
CONECT      C13    3 C11  C14  H13
CONECT      C15    3 C9   C14  H15
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     2 C10  C3
CONECT      N8     2 C4   C9
CONECT      C9     3 C10  C15  N8
CONECT      C11    3 C10  C13  H11
CONECT      C14    3 C13  C15  H14
CONECT      O19    2 C5   H3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H3     1 O19
END   
HET    6QF             23
HETSYN     6QF 1-hydroxyphenazine
HETNAM     6QF phenazin-1-ol
FORMUL      6QF    C12 H8 N2 O1

RESIDUE   6QG     50
CONECT      C1     3 C7   C4   H1
CONECT      C2     3 C9   C5   H2
CONECT      C3     3 C9   C6   H3
CONECT      C7     3 C1   C13  H4
CONECT      C8     3 C12  C13  H5
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C9   C14  C15
CONECT      C11    3 C5   C6   C17
CONECT      C12    3 C8   C16  C4
CONECT      C13    3 C7   C8   O27
CONECT      C14    3 C10  C18  O26
CONECT      C15    3 C10  C21  N22
CONECT      C16    4 C12  C19  H6   H7
CONECT      C19    4 C16  C20  H8   H9
CONECT      C20    4 C19  S28  H10  H11
CONECT      C21    4 C15  H12  H13  H14
CONECT      N23    3 C17  S28  H15
CONECT      C4     3 C1   C12  H16
CONECT      C5     3 C2   C11  H17
CONECT      C6     3 C3   C11  H18
CONECT      C17    4 C11  N23  H19  H20
CONECT      C18    4 C14  O27  H21  H22
CONECT      N22    2 C15  O26
CONECT      O24    1 S28
CONECT      O25    1 S28
CONECT      O26    2 C14  N22
CONECT      O27    2 C13  C18
CONECT      S28    4 C20  N23  O24  O25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N23
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
END   
HET    6QG             50
HETNAM     6QG 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[1
HETNAM   2 6QG 8.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-oct
HETNAM   3 6QG aene-17,17-dione
FORMUL      6QG    C21 H22 N2 O4 S1

RESIDUE   6QH     41
CONECT      C4     3 C3   C5   O13
CONECT      C6     3 C1   C5   H1
CONECT      C20    4 C19  N21  H2   H3
CONECT      C8     3 N9   O7   H4
CONECT      C18    4 C19  N16  H5   H6
CONECT      O17    1 C15
CONECT      C19    4 C20  C18  H7   H8
CONECT      C2     3 C3   C1   H9
CONECT      C3     3 C4   C2   H10
CONECT      C23    3 N24  N22  H11
CONECT      C25    3 N24  N21  H12
CONECT      C1     3 C6   C2   C11
CONECT      C5     3 C4   C6   CL1
CONECT      C11    3 C1   C10  O7
CONECT      C10    3 C11  C15  N9
CONECT      C15    3 O17  C10  N16
CONECT      C14    4 O13  H13  H14  H15
CONECT      N24    2 C23  C25
CONECT      N22    2 C23  N21
CONECT      N9     2 C8   C10
CONECT      N21    3 C20  C25  N22
CONECT      N16    3 C18  C15  H16
CONECT      O7     2 C8   C11
CONECT      O13    2 C4   C14
CONECT      CL1    1 C5
CONECT      H1     1 C6
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C8
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 N16
END   
HET    6QH             41
HETNAM     6QH 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol
HETNAM   2 6QH -1-yl)propyl]-1,3-oxazole-4-carboxamide
FORMUL      6QH    C16 H16 Cl1 N5 O3

RESIDUE   6QI     63
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  CAI
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  OAG
CONECT      CAH    4 OAG  H5   H6   H7
CONECT      CAI    4 CAC  CAJ  CBC  CBF
CONECT      CAJ    3 CAI  NAK  OBB
CONECT      CAL    4 CAM  NAK  H8   H9
CONECT      CAM    4 CAL  CAN  CAR  H10
CONECT      CAN    4 CAM  OAO  H11  H12
CONECT      CAP    4 CAQ  OAO  H13  H14
CONECT      CAQ    4 CAP  NAK  H15  H16
CONECT      CAR    4 CAM  CAS  H17  H18
CONECT      CAS    3 CAR  CAT  CAX
CONECT      CAT    3 CAS  CAU  CBA
CONECT      CAU    3 CAT  CAV  NAY
CONECT      CAV    3 CAU  CAW  H19
CONECT      CAW    3 CAV  CAX  H20
CONECT      CAX    3 CAS  CAW  H21
CONECT      CBA    3 CAT  NAZ  H22
CONECT      CBC    4 CAI  CBD  H23  H24
CONECT      CBD    4 CBC  CBE  H25  H26
CONECT      CBE    4 CBD  CBF  H27  H28
CONECT      CBF    4 CAI  CBE  H29  H30
CONECT      NAK    3 CAJ  CAL  CAQ
CONECT      NAY    3 CAU  NAZ  H31
CONECT      NAZ    2 CBA  NAY
CONECT      OAG    2 CAF  CAH
CONECT      OAO    2 CAN  CAP
CONECT      OBB    1 CAJ
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAV
CONECT      H20    1 CAW
CONECT      H21    1 CAX
CONECT      H22    1 CBA
CONECT      H23    1 CBC
CONECT      H24    1 CBC
CONECT      H25    1 CBD
CONECT      H26    1 CBD
CONECT      H27    1 CBE
CONECT      H28    1 CBE
CONECT      H29    1 CBF
CONECT      H30    1 CBF
CONECT      H31    1 NAY
END   
HET    6QI             63
HETNAM     6QI [(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(
HETNAM   2 6QI 4-methoxyphenyl)cyclopentyl]methanone
FORMUL      6QI    C26 H31 N3 O3

RESIDUE   6QJ     38
CONECT      C1     3 C2   C18  C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   N
CONECT      C9     3 C8   C10  O
CONECT      C10    3 C9   C11  C15
CONECT      O1     2 C14  H5
CONECT      O2     2 C18  H6
CONECT      F      1 C13
CONECT      C13    3 F    C12  C14
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C14    3 O1   C13  C15
CONECT      C15    3 C10  C14  H9
CONECT      O      1 C9
CONECT      N      2 C4   C8
CONECT      C16    3 C3   C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C1   O2   C17
CONECT      C      4 C1   H12  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 O1
CONECT      H6     1 O2
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    6QJ             38
HETNAM     6QJ (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl
HETNAM   2 6QJ -phenyl)pyridin-2-yl]methanone
FORMUL      6QJ    C19 H14 F1 N1 O3

RESIDUE   6QK     32
CONECT      C11    3 N10  O12  C14
CONECT     CL01    1 C02
CONECT      C02    3CL01  C03  C21
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  O05  O06
CONECT      O05    2 C04  H1
CONECT      O06    1 C04
CONECT      C07    3 C03  S08  C19
CONECT      S08    2 C07  C09
CONECT      C09    3 S08  N10  N18
CONECT      N10    2 C11  C09
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H2   H3   H4
CONECT      C14    3 C11  C15  H5
CONECT      C15    3 C14  O16  N18
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H6   H7   H8
CONECT      N18    2 C09  C15
CONECT      C19    3 C07  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C02  C20  H11
CONECT      H1     1 O05
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
END   
HET    6QK             32
HETNAM     6QK 2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-ben
HETNAM   2 6QK zoic acid
FORMUL      6QK    C13 H11 Cl1 N2 O4 S1

RESIDUE   6QL     49
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  O31
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  O05  C16
CONECT      O05    2 C04  C06
CONECT      C06    3 O05  N07  N15
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  O09  C11
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  H2   H3   H4
CONECT      C11    3 C08  C12  H5
CONECT      C12    3 C11  O13  N15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  H6   H7   H8
CONECT      N15    2 C06  C12
CONECT      C16    3 C04  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C03  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  N22  N30
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  O24  C26
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H12  H13  H14
CONECT      C26    3 C23  C27  H15
CONECT      C27    3 C26  O28  N30
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  H16  H17  H18
CONECT      N30    2 C21  C27
CONECT      O31    1 C02
CONECT      H1     1 O01
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
END   
HET    6QL             49
HETNAM     6QL 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
FORMUL      6QL    C19 H18 N4 O8

RESIDUE   6QM     42
CONECT      N1     2 N2   S1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C7   S1
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  O33
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  CAL
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O30    2 C21  H30
CONECT      O33    2 C14  C34
CONECT      S1     2 N1   C4
CONECT      C34    4 O33  CAA H341 H342
CONECT      CAA    4 C34 HAA1 HAA2 HAA3
CONECT      CAL    4 C24  CAB HAL1 HAL2
CONECT      CAB    4 CAL HAB1 HAB2 HAB3
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H29    1 O29
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    6QM             42
HETNAM     6QM 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBEN
HETNAM   2 6QM ZENE-1,3-DIOL
FORMUL      6QM    C18 H18 N2 O3 S1

RESIDUE   6QN     28
CONECT      C4     3 C6   N3   O5
CONECT      C6     3 C4   C7   C16
CONECT      C7     3 C6   C8   O18
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H25
CONECT      C10    3 C9   N11  H26
CONECT      C12    3 C13  N11  H27
CONECT      C13    3 C8   C12  N14
CONECT      N3     3 C4   C2   H24
CONECT      C1     4 C2   H19  H20  H21
CONECT      C2     4 N3   C1   H23  H22
CONECT      O5     1 C4
CONECT      N11    2 C10  C12
CONECT      N14    3 C13  C16  H15
CONECT      C16    3 C6   N14  O17
CONECT      O17    1 C16
CONECT      O18    2 C7   H28
CONECT      H25    1 C9
CONECT      H26    1 C10
CONECT      H27    1 C12
CONECT      H24    1 N3
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H15    1 N14
CONECT      H28    1 O18
END   
HET    6QN             28
HETNAM     6QN ~{N}-ethyl-4-oxidanyl-2-oxidanylidene-1~{H}-1,7-naphthy
HETNAM   2 6QN ridine-3-carboxamide
FORMUL      6QN    C11 H11 N3 O3

RESIDUE   6QO     35
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   N
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H5
CONECT      C16    3 C17  C15  H6
CONECT      F1     1 C17
CONECT      C17    3 C16  F1   C
CONECT      C      3 C1   C17  O
CONECT      O      2 C    H7
CONECT      C15    3 C2   C16  H8
CONECT      O1     1 C3
CONECT      N      2 C4   C8
CONECT      C14    3 C9   F    C13
CONECT      F      1 C14
CONECT      C13    3 C14  O2   C12
CONECT      O2     2 C13  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C16
CONECT      H7     1 O
CONECT      H8     1 C15
CONECT      H9     1 O2
CONECT      H10    1 C12
CONECT      H11    1 C11
END   
HET    6QO             35
HETNAM     6QO (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxida
HETNAM   2 6QO nyl-phenyl)pyridin-2-yl]methanone
FORMUL      6QO    C18 H11 F2 N1 O3

RESIDUE   6QP     50
CONECT      C10    4 C09  O11  H1   H2
CONECT      C15    3 C21  S14  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C21  C18  H4
CONECT      C21    3 C15  C20  H5
CONECT      C24    3 C07  C25  H6
CONECT      C26    3 C02  C27  C32
CONECT      O01    1 C02
CONECT      C02    3 C26  O01  N03
CONECT      N03    3 C02  C04  H7
CONECT      C04    3 N03  C05  C25
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  N13
CONECT      C07    3 C24  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 C10  O08  C12  H9
CONECT      O11    2 C10  H10
CONECT      C12    4 C09  N13  H11  H12
CONECT      N13    3 C06  C12  S14
CONECT      S14    4 C15  N13  O22  O23
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 C17  C20  F19
CONECT      F19    1 C18
CONECT      O22    1 S14
CONECT      O23    1 S14
CONECT      C25    3 C24  C04  H14
CONECT      C27    3 C26  CL   C29
CONECT      CL     1 C27
CONECT      C29    3 C27  C30  H15
CONECT      C30    3 C29  C31  H16
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C26  C31  F33
CONECT      F33    1 C32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 N03
CONECT      H8     1 C05
CONECT      H9     1 C09
CONECT      H10    1 O11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C25
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C31
END   
HET    6QP             50
HETNAM     6QP 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl
HETNAM   2 6QP )sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-
HETNAM   3 6QP 6-yl]benzamide
FORMUL      6QP    C22 H17 Cl1 F2 N2 O5 S1

RESIDUE   6QQ     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C4   O3
CONECT      C4     4 C2   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   O7   H8   H9
CONECT      C8     3 O7   N9   C26
CONECT      C12    3 O11  C13  C22
CONECT      C15    4 C14  O16  H10  H11
CONECT      C21    3 C20  C22  H12
CONECT      C23    3 C10  CL1  C25
CONECT      C27    2 C26  N28
CONECT      O3     1 C2
CONECT      O7     2 C6   C8
CONECT      N9     2 C8   C10
CONECT      C10    3 C23  N9   O11
CONECT      O11    2 C12  C10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  C20
CONECT      O16    2 C15  B17
CONECT      B17    4 O16  O18  O19  C20
CONECT      O18    2 B17  H14
CONECT      O19    2 B17  H15
CONECT      C20    3 C21  C14  B17
CONECT      C22    3 C12  C21  H16
CONECT      CL1    1 C23
CONECT      C25    3 C23  C26  H17
CONECT      C26    3 C8   C27  C25
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C21
CONECT      H13    1 C13
CONECT      H14    1 O18
CONECT      H15    1 O19
CONECT      H16    1 C22
CONECT      H17    1 C25
END   
HET    6QQ             45
HETNAM     6QQ 6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]no
HETNAM   2 6QQ na-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylid
HETNAM   3 6QQ enepentoxy)pyridine-3-carbonitrile
FORMUL      6QQ    C18 H17 B1 Cl1 N2 O6 1-

RESIDUE   6QR     45
CONECT      C10    3 N2   C9   H1
CONECT      C11    3 C16  C12  N2
CONECT      C13    3 C14  C12  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C11  C15  H5
CONECT      C18    4 C17  H6   H7   H8
CONECT      C1     3 O1   C2   H9
CONECT      O1     1 C1
CONECT      N1     2 C5   C6
CONECT      S1     2 C8   C9
CONECT      C12    3 C11  C13  C9
CONECT      C17    4 C18  C5   C8   H12
CONECT      C2     4 C1   C3   C5   H13
CONECT      O2     2 C3   H14
CONECT      N2     3 C10  C11  H15
CONECT      C3     4 C2   O2   C4   H16
CONECT      O3     2 C7   H17
CONECT      C4     4 C3   H18  H19  H20
CONECT      O4     1 C7
CONECT      C5     4 N1   C17  C2   H21
CONECT      C6     3 N1   C7   C8
CONECT      C7     3 O3   O4   C6
CONECT      C8     4 S1   C17  C6   H23
CONECT      C9     3 C10  S1   C12
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C1
CONECT      H12    1 C17
CONECT      H13    1 C2
CONECT      H14    1 O2
CONECT      H15    1 N2
CONECT      H16    1 C3
CONECT      H17    1 O3
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H23    1 C8
END   
HET    6QR             45
HETNAM     6QR (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-meth
HETNAM   2 6QR yl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-
HETNAM   3 6QR yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FORMUL      6QR    C18 H20 N2 O4 S1

RESIDUE   6QS     68
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C07
CONECT      C03    4 C02  C04  H1   H2
CONECT      C04    4 C03  C05  H3   H4
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    3 C05  C07  N21
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  C22  H29
CONECT      C09    3 C08  C10  C19
CONECT      C10    3 C09  O11  O18
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  H7   H8
CONECT      C13    4 C12  O14  C17  H9
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H10  H30
CONECT      C16    4 C15  C17  H11  H31
CONECT      C17    4 C13  C16  H12  H13
CONECT      O18    1 C10
CONECT      C19    3 C09  C20  N21
CONECT      C20    4 C19  H14  H15  H16
CONECT      N21    3 C06  C19  H32
CONECT      C22    3 C08  C23  C25
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C27  H18
CONECT      C25    3 C22  C26  H19
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C24  C26  N28
CONECT      N28    3 C27  C29  C31
CONECT      C29    4 N28  C30  H20  H21
CONECT      C30    4 C29  H22  H23  H24
CONECT      C31    3 N28  C32  C36
CONECT      C32    3 C26  C31  C33
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C31  C35  H28
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C08
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 N21
END   
HET    6QS             68
HETNAM     6QS [(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-
HETNAM   2 6QS methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoli
HETNAM   3 6QS ne-3-carboxylate
FORMUL      6QS    C30 H32 N2 O4

RESIDUE   6QT     31
CONECT      CAI    4 CAH  CAJ  H1   H2
CONECT      CAH    3 CAI  OAS  CAE
CONECT      OAS    1 CAH
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H3
CONECT      CAC    3 CAD  OAQ  CAB
CONECT      OAQ    2 CAC  H4
CONECT      CAB    3 CAC  CAA  H5
CONECT      CAA    3 CAB  CAF  H6
CONECT      CAF    3 CAE  CAA  OAG
CONECT      OAG    2 CAF  CAJ
CONECT      CAJ    4 CAI  OAG  CAM  H7
CONECT      CAM    3 CAJ  CAN  CAL
CONECT      CAN    3 CAM  CAO  H8
CONECT      CAO    3 CAN  OAR  CAP
CONECT      OAR    2 CAO  H9
CONECT      CAP    3 CAO  CAK  H10
CONECT      CAK    3 CAP  CAL  H11
CONECT      CAL    3 CAM  CAK  H12
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAD
CONECT      H4     1 OAQ
CONECT      H5     1 CAB
CONECT      H6     1 CAA
CONECT      H7     1 CAJ
CONECT      H8     1 CAN
CONECT      H9     1 OAR
CONECT      H10    1 CAP
CONECT      H11    1 CAK
CONECT      H12    1 CAL
END   
HET    6QT             31
HETNAM     6QT (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochrom
HETNAM   2 6QT en-4-one
FORMUL      6QT    C15 H12 O4

RESIDUE   6QU     36
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C17
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      F1     1 C17
CONECT      C17    3 C4   F1   C
CONECT      C      3 C1   C17  O
CONECT      O      2 C    H7
CONECT      N      2 C5   C9
CONECT      C9     3 C8   N    C10
CONECT      C10    3 C9   O1   C11
CONECT      O1     1 C10
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  O3   C15
CONECT      O3     2 C16  H8
CONECT      C15    3 C16  O2   C14
CONECT      O2     2 C15  H9
CONECT      C14    3 C15  F    C13
CONECT      F      1 C14
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 O
CONECT      H8     1 O3
CONECT      H9     1 O2
CONECT      H10    1 C13
CONECT      H11    1 C12
END   
HET    6QU             36
HETNAM     6QU [4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3
HETNAM   2 6QU -oxidanyl-phenyl)pyridin-2-yl]methanone
FORMUL      6QU    C18 H11 F2 N1 O4

RESIDUE   6QV     29
CONECT      CAH    3 CAJ  CAO  H1
CONECT      CAJ    3 CAH  CAP  H2
CONECT      CAP    3 CAJ  NAR  CAK
CONECT      NAR    3 CAP  OAC  OAA
CONECT      OAC    1 NAR
CONECT      OAA    1 NAR
CONECT      CAK    3 CAP  CAI  H3
CONECT      CAI    3 CAK  CAO  H4
CONECT      CAO    3 CAH  CAI  OAN
CONECT      OAN    2 CAO  PAS
CONECT      PAS    4 OAN  OAD  OAB  CAQ
CONECT      OAD    1 PAS
CONECT      OAB    2 PAS  H5
CONECT      CAQ    3 PAS  CAL  CAM
CONECT      CAL    3 CAQ  CAF  H6
CONECT      CAF    3 CAL  CAE  H7
CONECT      CAE    3 CAF  CAG  H8
CONECT      CAG    3 CAE  CAM  H9
CONECT      CAM    3 CAQ  CAG  H10
CONECT      H1     1 CAH
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAI
xxCONECT      H5     1 OAB
CONECT      H6     1 CAL
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAM
END   
HET    6QV             29
HETNAM     6QV (4-nitrophenoxy)-phenyl-phosphinic acid
FORMUL      6QV    C12 H10 N1 O5 P1

RESIDUE   6QW     64
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  C33
CONECT      C13    3 C08  C12  H2
CONECT      C18    4 S07  H3   H4   H5
CONECT      O22    1 S20
CONECT      O21    1 S20
CONECT      C19    4 C30  N15  H6   H7
CONECT      C24    3 C29  C23  C25
CONECT      C26    3 C27  C25  H8
CONECT      C30    4 C19  C31  C32  H9
CONECT      C27    3 C26  C28  H10
CONECT      C28    3 C27  C29  H11
CONECT      C29    3 C24  C28  H12
CONECT      C01    3 C02  C06  S07
CONECT      C02    3 C01  C03  H13
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  C06  H15
CONECT      C06    3 C01  C05  H16
CONECT      S07    4 C18  C01  O16  O17
CONECT      C08    3 C13  C04  C09
CONECT      C09    3 C10  C08  C14
CONECT      C12    3 C11  C13  H17
CONECT      C14    4 C09  H18  H19  H20
CONECT      N15    3 C19  S20  C33
CONECT      O16    1 S07
CONECT      O17    1 S07
CONECT      S20    4 O22  O21  N15  C23
CONECT      C23    4 C24  S20  H21  H22
CONECT      C25    3 C24  C26  H23
CONECT      C31    4 C30  H24  H25  H26
CONECT      C32    4 C30  H27  H28  H29
CONECT      C33    4 C11  N15  H30  H31
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C26
CONECT      H9     1 C30
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C29
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C33
END   
HET    6QW             64
HETNAM     6QW ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl
HETNAM   2 6QW ]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide
FORMUL      6QW    C26 H31 N1 O4 S2

RESIDUE   6QX     46
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   H4   H5   H6
CONECT      C7     4 C8   C6   H7   H8
CONECT      C8     4 C7   C10  N12  H9
CONECT      C10    4 C8   C11  H10  H11
CONECT      C11    4 C10  C4   H12  H13
CONECT      C13    3 C14  N12  N21
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C22  S17
CONECT      C20    3 N19  N21  H14
CONECT      C22    4 C16  C23  H15  H16
CONECT      C24    4 C15  C23  H17  H18
CONECT      N19    2 C20  C18
CONECT      N2     3 C1   C3   C4
CONECT      C18    3 C14  N19  S17
CONECT      N12    3 C8   C13  H20
CONECT      C6     4 C7   C4   H21  H22
CONECT      S17    2 C16  C18
CONECT      C4     4 C11  N2   C6   H23
CONECT      C23    4 C22  C24  H24  H25
CONECT      N21    2 C13  C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H20    1 N12
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C4
CONECT      H24    1 C23
CONECT      H25    1 C23
END   
HET    6QX             46
HETNAM     6QX ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}
HETNAM   2 6QX ]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-d
HETNAM   3 6QX iamine
FORMUL      6QX    C17 H24 N4 S1

RESIDUE   6QY     54
CONECT      C1     4 C2   N    C6   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C7     3 C10  N1   N2
CONECT      C8     3 N3   N2   H6
CONECT      C9     3 C10  N4   N3
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  N4   H7
CONECT      C13    4 C11  C14  C17  H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  O    H11  H12
CONECT      C16    4 C17  O    H13  H14
CONECT      C18    4 N    H15  H16  H17
CONECT      N      3 C1   C18  C
CONECT      C      4 N    H19  H20  H21
CONECT      C6     4 C1   C5   H22  H23
CONECT      C5     4 C6   C4   H24  H25
CONECT      C4     4 C3   C5   N1   H26
CONECT      N1     3 C7   C4   H27
CONECT      N4     3 C9   C12  H28
CONECT      N3     2 C8   C9
CONECT      N2     2 C7   C8
CONECT      C17    4 C13  C16  H29  H30
CONECT      O      2 C15  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 N1
CONECT      H28    1 N4
CONECT      H29    1 C17
CONECT      H30    1 C17
END   
HET    6QY             54
HETNAM     6QY ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo
HETNAM   2 6QY [2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
FORMUL      6QY    C19 H29 N5 O1

RESIDUE   6QZ     69
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C7   C4   H3
CONECT      C7     4 C3   N1   H4   H5
CONECT      C8     4 C9   C13  N1   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C8   C12  H14  H15
CONECT      C14    3 N2   C17  N3
CONECT      C15    3 N4   N3   H16
CONECT      C16    3 C17  N5   N4
CONECT      C19    3 C18  N5   H17
CONECT      C20    4 C21  C24  C18  H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C21  O1   H21  H22
CONECT      C24    4 C20  C23  H23  H24
CONECT      O      1 C1
CONECT      N1     3 C7   C8   C6
CONECT      C6     4 N1   C5   H26  H27
CONECT      C5     4 C6   C4   H28  H29
CONECT      C4     4 C3   C5   N    H30
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H31  H32  H33
CONECT      N2     3 C11  C14  H34
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C19  C20  C17
CONECT      N5     3 C16  C19  H35
CONECT      N4     2 C15  C16
CONECT      N3     2 C14  C15
CONECT      C23    4 C24  O1   H36  H37
CONECT      O1     2 C22  C23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C4
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 N2
CONECT      H35    1 N5
CONECT      H36    1 C23
CONECT      H37    1 C23
END   
HET    6QZ             69
HETNAM     6QZ (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{
HETNAM   2 6QZ H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{
HETNAM   3 6QZ a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
FORMUL      6QZ    C25 H36 N6 O2

RESIDUE   6R0     69
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C7   C4   H3
CONECT      C7     4 C3   N1   H4   H5
CONECT      C8     4 C9   C13  N1   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C8   C12  H14  H15
CONECT      C14    3 N2   C17  N3
CONECT      C15    3 N4   N3   H16
CONECT      C16    3 C17  N5   N4
CONECT      C19    3 C18  N5   H17
CONECT      C20    4 C21  C24  C18  H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C21  O1   H21  H22
CONECT      C24    4 C20  C23  H23  H24
CONECT      O      1 C1
CONECT      N1     3 C7   C8   C6
CONECT      C6     4 N1   C5   H26  H27
CONECT      C5     4 C6   C4   H28  H29
CONECT      C4     4 C3   C5   N    H30
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H31  H32  H33
CONECT      N2     3 C11  C14  H34
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C19  C20  C17
CONECT      N5     3 C16  C19  H35
CONECT      N4     2 C15  C16
CONECT      N3     2 C14  C15
CONECT      C23    4 C24  O1   H36  H37
CONECT      O1     2 C22  C23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C4
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 N2
CONECT      H35    1 N5
CONECT      H36    1 C23
CONECT      H37    1 C23
END   
HET    6R0             69
HETNAM     6R0 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{
HETNAM   2 6R0 H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{
HETNAM   3 6R0 a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
FORMUL      6R0    C25 H36 N6 O2

RESIDUE   6R1     59
CONECT      C1     3 C9   N2   H1
CONECT      C3     3 C8   N2   N4
CONECT      N6     2 C7   C5
CONECT      C7     3 N6   C8   N16
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C1   C8   C10
CONECT      C10    4 C9   C11  C15  H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  O13  H5   H6
CONECT      C14    4 C15  O13  H7   H8
CONECT      C15    4 C10  C14  H9   H10
CONECT      C19    4 C20  C18  H11  H12
CONECT      C20    4 C19  C21  N23  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  C17  H16  H17
CONECT      N23    3 C20  C24  C28
CONECT      C24    4 N23  C25  H19  H20
CONECT      C27    4 O26  C28  H21  H22
CONECT      N2     3 C1   C3   H23
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   N4   H24
CONECT      O13    2 C12  C14
CONECT      N16    3 C7   C17  H25
CONECT      C17    4 C22  N16  C18  H26
CONECT      C18    4 C19  C17  H27  H28
CONECT      C25    4 C24  O26  H29  H30
CONECT      O26    2 C27  C25
CONECT      C28    4 N23  C27  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 N2
CONECT      H24    1 C5
CONECT      H25    1 N16
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C28
CONECT      H32    1 C28
END   
HET    6R1             59
HETNAM     6R1 ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-p
HETNAM   2 6R1 yrrolo[2,3-d]pyrimidin-4-amine
FORMUL      6R1    C21 H31 N5 O2

RESIDUE   6R2     54
CONECT      OAG    2 PAY  H1
CONECT      PAY    4 OAG  OAH  OAE  CAX
CONECT      OAH    1 PAY
CONECT      OAE    2 PAY  H2
CONECT      CAX    4 PAY  CLJ  CLK  PAZ
CONECT      CLJ    1 CAX
CONECT      CLK    1 CAX
CONECT      PAZ    4 CAX  OAI  OAF  OAT
CONECT      OAI    2 PAZ  H3
CONECT      OAF    1 PAZ
CONECT      OAT    2 PAZ  CAQ
CONECT      CAQ    4 OAT  CAN  H4   H5
CONECT      CAN    3 CAQ  CAW  H6
CONECT      CAW    3 CAN  CAD  CAS
CONECT      CAD    4 CAW  H7   H8   H9
CONECT      CAS    4 CAW  CAP  H10  H11
CONECT      CAP    4 CAS  CAM  H12  H13
CONECT      CAM    3 CAP  CAV  H14
CONECT      CAV    3 CAM  CAC  CAR
CONECT      CAC    4 CAV  H15  H16  H17
CONECT      CAR    4 CAV  CAO  H18  H19
CONECT      CAO    4 CAR  CAL  H20  H21
CONECT      CAL    3 CAO  CAU  H22
CONECT      CAU    3 CAL  CAB  CAA
CONECT      CAB    4 CAU  H23  H24  H25
CONECT      CAA    4 CAU  H26  H27  H28
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAE
xxCONECT      H3     1 OAI
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CAN
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAM
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAL
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    6R2             54
HETNAM     6R2 [bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimeth
HETNAM   2 6R2 yldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic a
HETNAM   3 6R2 cid
FORMUL      6R2    C16 H28 Cl2 O6 P2

RESIDUE   6R3     14
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   H5   H6
CONECT      O7     1 C3
CONECT      N6     3 C2   H7   H8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 N6
CONECT      H8     1 N6
END   
HET    6R3             14
HETNAM     6R3 2-azanylpenta-1,4-dien-3-one
FORMUL      6R3    C5 H7 N1 O1

RESIDUE   6R4     45
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N17
CONECT      N03    3 C02  S04  H1
CONECT      S04    4 N03  C05  O15  O16
CONECT      C05    3 S04  C06  C10
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C05  C09  C11
CONECT      C11    3 C10  O12  O14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H6   H7   H8
CONECT      O14    1 C11
CONECT      O15    1 S04
CONECT      O16    1 S04
CONECT      N17    3 C02  N18  C26
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  O20  N24
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  H13  H14  H15
CONECT      N24    3 C19  C25  C26
CONECT      C25    4 N24  H16  H17  H18
CONECT      C26    3 N17  N24  O27
CONECT      O27    1 C26
CONECT      H1     1 N03
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
END   
HET    6R4             45
HETSYN     6R4 Propoxycarbazone
HETNAM     6R4 methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-tri
HETNAM   2 6R4 azol-1-yl)carbonylsulfamoyl]benzoate
FORMUL      6R4    C15 H18 N4 O7 S1

RESIDUE   6R5     39
CONECT      C10    3 C05  C09  C11
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N17
CONECT      N03    3 C02  S04  H1
CONECT      S04    4 N03  C05  O15  O16
CONECT      C05    3 C10  S04  C06
CONECT      C06    3 C05  C07  S08
CONECT      C07    4 C06  H2   H3   H4
CONECT      S08    2 C06  C09
CONECT      C09    3 C10  S08  H5
CONECT      C11    3 C10  O12  O14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H6   H7   H8
CONECT      O14    1 C11
CONECT      O15    1 S04
CONECT      O16    1 S04
CONECT      N17    3 C02  N18  C24
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  O20  N22
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  H9   H10  H11
CONECT      N22    3 C19  C23  C24
CONECT      C23    4 N22  H12  H13  H14
CONECT      C24    3 N17  N22  O25
CONECT      O25    1 C24
CONECT      H1     1 N03
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
END   
HET    6R5             39
HETNAM     6R5 methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-tri
HETNAM   2 6R5 azol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carbo
HETNAM   3 6R5 xylate
FORMUL      6R5    C12 H14 N4 O7 S2

RESIDUE   6R6     19
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  N13
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  O08  O09
CONECT      O08    1 N07
CONECT      O09    1 N07
CONECT      C10    3 C04  O11  O12
CONECT      O11    2 C10  H4
CONECT      O12    1 C10
CONECT      N13    3 C03  H5   H6
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 O11
CONECT      H5     1 N13
CONECT      H6     1 N13
END   
HET    6R6             19
HETSYN     6R6 2-azanyl-5-nitro-benzoic acid
HETNAM     6R6 5-nitroanthranilic acid
FORMUL      6R6    C7 H6 N2 O4

RESIDUE   6R7     18
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  OAC  CAD
CONECT      OAC    2 CAB  H1
CONECT      CAD    3 CAB  CAE  CAI
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAE  NAK  CAG
CONECT      NAK    3 CAF  OAM  OAL
CONECT      OAM    1 NAK
CONECT      OAL    1 NAK
CONECT      CAG    3 CAF  CAH  H3
CONECT      CAH    3 CAG  CAI  H4
CONECT      CAI    3 CAD  CAH  OAJ
CONECT      OAJ    2 CAI  H5
CONECT      H1     1 OAC
CONECT      H2     1 CAE
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 OAJ
END   
HET    6R7             18
HETSYN     6R7 5-nitro-2-oxidanyl-benzoic acid
HETNAM     6R7 5-nitrosalicylic acid
FORMUL      6R7    C7 H5 N1 O5

RESIDUE   6R8     22
CONECT      O14    2 C01  H1
CONECT      O11    2 C10  H2
CONECT      C10    3 O11  O12  C06
CONECT      O12    1 C10
CONECT      C01    4 O14  C02  C06  N13
CONECT      C02    4 C01  C03  H3   H6
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C10  C01  C05
CONECT      N07    3 C04  O08  O09
CONECT      O08    1 N07
CONECT      O09    1 N07
CONECT      N13    3 C01  H7   H8
CONECT      H1     1 O14
CONECT      H2     1 O11
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H7     1 N13
CONECT      H8     1 N13
CONECT      H6     1 C02
END   
HET    6R8             22
HETNAM     6R8 (6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene
HETNAM   2 6R8 -1-carboxylic acid
FORMUL      6R8    C7 H8 N2 O5

RESIDUE   6R9     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  O04
CONECT      C09    4 C10  O08  H4   H5
CONECT      C10    4 C09  C11  O14  H6
CONECT      C11    4 C10  C12  O26  H7
CONECT      C12    4 C11  C13  O25  H8
CONECT      C13    4 C12  N15  O14  H9
CONECT      C16    3 N15  N17  H10
CONECT      C18    3 C19  C23  N17
CONECT      C19    3 C18  N15  N20
CONECT      C21    3 N20  N22  H11
CONECT      C23    3 C18  N22  N24
CONECT      N15    3 C13  C16  C19
CONECT      N17    2 C16  C18
CONECT      N20    2 C19  C21
CONECT      N22    2 C21  C23
CONECT      N24    3 C23  H12  H13
CONECT      O03    1 C02
CONECT      O04    2 C02  P05
CONECT      O06    1 P05
CONECT      O07    2 P05  H14
CONECT      O08    2 C09  P05
CONECT      O14    2 C10  C13
CONECT      O25    2 C12  H15
CONECT      O26    2 C11  H16
CONECT      P05    4 O04  O06  O07  O08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C21
CONECT      H12    1 N24
CONECT      H13    1 N24
xxCONECT      H14    1 O07
CONECT      H15    1 O25
CONECT      H16    1 O26
END   
HET    6R9             42
HETNAM     6R9 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 6R9 is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] et
HETNAM   3 6R9 hanoate
FORMUL      6R9    C12 H16 N5 O8 P1

RESIDUE   6RB     65
CONECT      CAA    4 OAX  H1   H2   H3
CONECT      OAX    2 CAA  CBB
CONECT      CBB    3 OAX  CAL  CBG
CONECT      CAL    3 CBB  CAK  H4
CONECT      CAK    3 CAL  CBA  H5
CONECT      CBG    3 CBB  CAN  CBF
CONECT      CAN    3 CBG  CAH  H6
CONECT      CAH    3 CAN  CAG  H7
CONECT      CAG    3 CAH  CAM  H8
CONECT      CAM    3 CAG  CBF  H9
CONECT      CBF    3 CBG  CAM  CBA
CONECT      CBA    3 CAK  CBF  CAT
CONECT      CAT    4 CBA  NBH  H10  H11
CONECT      NBH    3 CAT  CAU  CAQ
CONECT      CAU    4 NBH  CBD  H13  H14
CONECT      CBD    3 CAU  CBE  CBC
CONECT      CAQ    4 NBH  CAP  H15  H16
CONECT      CAP    4 CAQ  CBE  H17  H18
CONECT      CBE    3 CBD  CAP  NBI
CONECT      NBI    3 CBE  CAR  NAV
CONECT      CAR    4 NBI  CAO  H19  H20
CONECT      CAO    4 CAR  OAC  H21  H22
CONECT      OAC    2 CAO  H23
CONECT      NAV    2 NBI  CBC
CONECT      CBC    3 CBD  NAV  CAY
CONECT      CAY    3 CBC  OAB  NAW
CONECT      OAB    1 CAY
CONECT      NAW    3 CAY  CAS  H24
CONECT      CAS    4 NAW  CAZ  H25  H26
CONECT      CAZ    3 CAS  CAI  CAJ
CONECT      CAI    3 CAZ  CAE  H27
CONECT      CAE    3 CAI  CAD  H28
CONECT      CAD    3 CAE  CAF  H29
CONECT      CAF    3 CAD  CAJ  H30
CONECT      CAJ    3 CAZ  CAF  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAM
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 OAC
CONECT      H24    1 NAW
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAI
CONECT      H28    1 CAE
CONECT      H29    1 CAD
CONECT      H30    1 CAF
CONECT      H31    1 CAJ
END   
HET    6RB             65
HETNAM     6RB 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]
HETNAM   2 6RB -~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]p
HETNAM   3 6RB yridine-3-carboxamide
FORMUL      6RB    C28 H30 N4 O3

RESIDUE   6RC     63
CONECT      CAZ    4 OAY  H1   H2   H3
CONECT      OAY    2 CAZ  CAX
CONECT      CAX    4 OAY  CAW  H4   H5
CONECT      CAW    4 CAX  NAS  H6   H7
CONECT      NAS    3 CAW  CAT  NAV
CONECT      CAT    3 NAS  CAR  H8
CONECT      NAV    2 NAS  CAU
CONECT      CAU    3 NAV  CAR  H9
CONECT      CAR    3 CAT  CAU  CAF
CONECT      CAF    3 CAR  CAE  NAA
CONECT      CAE    3 CAF  NAD  H10
CONECT      NAD    2 CAE  CAC
CONECT      CAC    3 NAD  NAQ  CAB
CONECT      NAQ    3 CAC  CAP  CAL
CONECT      CAP    4 NAQ  CAO  H11  H12
CONECT      CAO    4 CAP  OAN  H13  H14
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  CAL  H15  H16
CONECT      CAL    4 NAQ  CAM  H17  H18
CONECT      CAB    3 CAC  NAI  NAA
CONECT      NAI    2 CAB  CAH
CONECT      NAA    3 CAF  CAB  CAG
CONECT      CAG    3 NAA  CAH  H19
CONECT      CAH    3 NAI  CAG  CAJ
CONECT      CAJ    4 CAH  OAK  H20  H21
CONECT      OAK    2 CAJ  CBA
CONECT      CBA    3 OAK  CBE  NBF
CONECT      CBE    3 CBA  CBD  H22
CONECT      CBD    3 CBE  CBC  H23
CONECT      CBC    3 CBD  CBI  CBB
CONECT      CBI    3 CBC  CBH  H24
CONECT      CBH    3 CBI  CBG  H25
CONECT      CBG    3 CBH  CBJ  H26
CONECT      CBJ    3 CBG  CBB  H27
CONECT      CBB    3 CBC  CBJ  NBF
CONECT      NBF    2 CBA  CBB
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAX
CONECT      H5     1 CAX
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAE
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAG
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CBE
CONECT      H23    1 CBD
CONECT      H24    1 CBI
CONECT      H25    1 CBH
CONECT      H26    1 CBG
CONECT      H27    1 CBJ
END   
HET    6RC             63
HETNAM     6RC 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-ylo
HETNAM   2 6RC xymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
FORMUL      6RC    C26 H27 N7 O3

RESIDUE   6RD     61
CONECT      CAH    3 CAG  CAX  HAI
CONECT      CAG    3 CAH  CAJ  HAH
CONECT      CAJ    3 CAG  CBC  HAK
CONECT      CBC    3 CAJ  CAI  CBE
CONECT      CAI    3 CBC  CAC  HAJ
CONECT      CAC    3 CAI  CAE  HAD
CONECT      CAE    3 CAC  CAL  HAF
CONECT      CAL    3 CAE  CBE  HAM
CONECT      CBE    3 CBC  CAL  CAX
CONECT      CAX    3 CAH  CBE  CAQ
CONECT      CAQ    4 CAX  NAU  HAT  HAU
CONECT      NAU    3 CAQ  CAW  HBH
CONECT      CAW    3 NAU  OAB  CBA
CONECT      OAB    1 CAW
CONECT      CBA    3 CAW  CAZ  NAT
CONECT      CAZ    3 CBA  CAS  CBB
CONECT      CAS    4 CAZ  NBG  HAX  HAY
CONECT      NAT    2 CBA  NBH
CONECT      NBH    3 NAT  CAA  CBB
CONECT      CAA    4 NBH  HAB  HAC  HAA
CONECT      CBB    3 CAZ  NBH  CAO
CONECT      CAO    4 CBB  CAP  HAP  HAQ
CONECT      CAP    4 CAO  NBG  HAS  HAR
CONECT      NBG    3 CAS  CAP  CAR
CONECT      CAR    4 NBG  CAY  HAV  HAW
CONECT      CAY    3 CAR  CBF  CAN
CONECT      CBF    3 CAY  CAM  CBD
CONECT      CAM    3 CBF  CAF  HAN
CONECT      CAF    3 CAM  CAD  HAG
CONECT      CAD    3 CAF  CAK  HAE
CONECT      CAK    3 CAD  CBD  HAL
CONECT      CBD    3 CBF  CAK  NAV
CONECT      NAV    3 CBD  CAN  HBI
CONECT      CAN    3 CAY  NAV  HAO
CONECT      HAI    1 CAH
CONECT      HAH    1 CAG
CONECT      HAK    1 CAJ
CONECT      HAJ    1 CAI
CONECT      HAD    1 CAC
CONECT      HAF    1 CAE
CONECT      HAM    1 CAL
CONECT      HAT    1 CAQ
CONECT      HAU    1 CAQ
CONECT      HBH    1 NAU
CONECT      HAX    1 CAS
CONECT      HAY    1 CAS
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
CONECT      HAP    1 CAO
CONECT      HAQ    1 CAO
CONECT      HAS    1 CAP
CONECT      HAR    1 CAP
CONECT      HAV    1 CAR
CONECT      HAW    1 CAR
CONECT      HAN    1 CAM
CONECT      HAG    1 CAF
CONECT      HAE    1 CAD
CONECT      HAL    1 CAK
CONECT      HBI    1 NAV
CONECT      HAO    1 CAN
END   
HET    6RD             61
HETNAM     6RD 5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-
HETNAM   2 6RD ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-c
HETNAM   3 6RD arboxamide
FORMUL      6RD    C28 H27 N5 O1

RESIDUE   6RE     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  N7' H6'A  H6'
CONECT      N7'    3 C6'  C8' HN7'
CONECT      C8'    3 N7'  N9'  N10
CONECT      N9'    3 C8' HN9' HN9C
CONECT      N10    3 C8' HN9A HN9B
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H6'A    1 C6'
CONECT      H6'    1 C6'
CONECT     HN7'    1 N7'
CONECT     HN9'    1 N9'
CONECT     HN9A    1 N10
CONECT     HN9B    1 N10
CONECT     HN9C    1 N9'
END   
HET    6RE             42
HETNAM     6RE [[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,
HETNAM   2 6RE 4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylide
HETNAM   3 6RE ne]azanium
FORMUL      6RE    C12 H19 N8 O3 1+

RESIDUE   6RF     62
CONECT      C23    4 C24  N6   H1   H2
CONECT      C24    4 C23  N7   H3   H4
CONECT      N7     3 C24  C25  H5
CONECT      C25    4 N7   C26  H7   H8
CONECT      C26    4 C25  N6   H9   H10
CONECT      N6     3 C23  C26  C13
CONECT      C13    3 N6   O1   C9
CONECT      O1     1 C13
CONECT      C9     3 C13  C8   C2
CONECT      C8     3 C9   C12  C7
CONECT      C12    3 C8   C14  C18
CONECT      C14    3 C12  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C12  C17  H15
CONECT      C2     3 C9   C3   C1
CONECT      C3     3 C2   C4   H16
CONECT      C4     3 C3   F1   C5
CONECT      F1     1 C4
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C5   C1   H18
CONECT      C1     3 C2   C6   N1
CONECT      N1     2 C1   C7
CONECT      C7     3 C8   N1   C10
CONECT      C10    4 C7   C11  N2   H19
CONECT      C11    4 C10  H20  H21  H22
CONECT      N2     3 C10  C19  H23
CONECT      C19    3 N2   N4   C20
CONECT      N4     2 C19  C22
CONECT      C22    3 N4   N3   H24
CONECT      N3     2 C22  C21
CONECT      C21    3 N3   N5   C20
CONECT      N5     3 C21  H25  H26
CONECT      C20    3 C19  C21  C27
CONECT      C27    2 C20  N8
CONECT      N8     1 C27
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 N7
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 N2
CONECT      H24    1 C22
CONECT      H25    1 N5
CONECT      H26    1 N5
END   
HET    6RF             62
HETNAM     6RF 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazi
HETNAM   2 6RF n-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-c
HETNAM   3 6RF arbonitrile
FORMUL      6RF    C27 H25 F1 N8 O1

RESIDUE   6RG     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAV
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAN
CONECT      C5     3 C4   C6   CAM
CONECT      C6     3 N1   C5   NAS
CONECT      NAA    3 CAT HNAA HNAB
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAC  CAK  HAG
CONECT      CAH    3 CAD  CAU  HAH
CONECT      CAI    3 CAE  CAU  HAI
CONECT      CAJ    3 CAF  CAV  HAJ
CONECT      CAK    3 CAG  CAV  HAK
CONECT      CAL    3 CAM  CAT  HAL
CONECT      CAM    3 C5   CAL  HAM
CONECT      CAN    3 C4   CAT  HAN
CONECT      CAO    4 CAP  NAS  HAO HAOA
CONECT      CAP    4 CAO  CAU  HAP HAPA
CONECT      NAS    3 C6   CAO HNAS
CONECT      CAT    3 NAA  CAL  CAN
CONECT      CAU    3 CAH  CAI  CAP
CONECT      CAV    3 C2   CAJ  CAK
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
END   
HET    6RG             46
HETNAM     6RG 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
FORMUL      6RG    C22 H20 N4

RESIDUE   6RH     31
CONECT      C11    4 C12  N10  H1   H2
CONECT      C13    4 C14  C12  H3   H4
CONECT      C14    4 C13  P15  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C07
CONECT      N03    3 C02  C04  H14
CONECT      C04    3 N03  N05  H9
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  N10
CONECT      C07    3 C02  C06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  H11
CONECT      N10    3 C11  C06  C09
CONECT      P15    4 C14  O16  O17  O18
CONECT      O16    1 P15
CONECT      O17    2 P15  H12
CONECT      O18    2 P15  H13
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C04
CONECT      H11    1 C09
xxCONECT      H12    1 O17
xxCONECT      H13    1 O18
CONECT      H14    1 N03
END   
HET    6RH             31
HETSYN     6RH 9-(4-(phosphonobutil)hypoxanthine
HETNAM     6RH 4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic aci
HETNAM   2 6RH d
FORMUL      6RH    C9 H13 N4 O4 P1

RESIDUE   6RI     50
CONECT      C2     3 C11  O1   N3
CONECT      C4     3 C5   N3   C10
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   F8   C9
CONECT      C11    4 C2   C12  C15  C14
CONECT      C12    4 C11  O13  H3   H4
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H7
CONECT      C21    3 C18  C22  C26
CONECT      C24    3 N23  C25  C29
CONECT      C27    4 O28  C26  H8   H9
CONECT      O28    2 C27  H10
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      F8     1 C7
CONECT      C9     3 C7   C10  H12
CONECT      C10    3 C4   C9   H13
CONECT      O13    2 C12  C14
CONECT      C14    4 C11  O13  H14  H15
CONECT      C20    3 C15  C19  H16
CONECT      C22    3 C21  N23  H17
CONECT      N23    2 C24  C22
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C21  C27  C25
CONECT      C29    4 C24  F30  F31  F32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 O28
CONECT      H11    1 N3
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C25
END   
HET    6RI             50
HETNAM     6RI N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoro
HETNAM   2 6RI methyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
FORMUL      6RI    C23 H18 F4 N2 O3

RESIDUE   6RJ     42
CONECT      C4     3 C16  C3   C5
CONECT      C6     3 C1   C5   S7
CONECT      C13    3 N12  C14  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C16    2 C4   N17
CONECT      C19    3 C20  O18  C24
CONECT      C26    3 C25  N27  H4
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C2   O18
CONECT      C5     3 C4   C6   H7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H8
CONECT      C11    3 N10  N12  S15
CONECT      N12    2 C13  C11
CONECT      C14    3 C13  S15  H9
CONECT      S15    2 C11  C14
CONECT      N17    1 C16
CONECT      O18    2 C19  C3
CONECT      C22    3 C21  C23  CL
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C19  C23  C25
CONECT      C25    3 C26  C24  C29
CONECT      N27    3 C26  N28  H11
CONECT      N28    2 N27  C29
CONECT      C29    3 C25  N28  H12
CONECT      CL     1 C22
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C5
CONECT      H8     1 N10
CONECT      H9     1 C14
CONECT      H10    1 C23
CONECT      H11    1 N27
CONECT      H12    1 C29
END   
HET    6RJ             42
HETNAM     6RJ 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~
HETNAM   2 6RJ {N}-(1,3-thiazol-2-yl)benzenesulfonamide
FORMUL      6RJ    C19 H12 Cl1 N5 O3 S2

RESIDUE   6RK     23
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  H1
CONECT      C1     4 C1'  C2   C6   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   N4   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   H10  H11
CONECT      N4     3 C4   H12  H13
CONECT      H1     1 O2'
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N4
CONECT      H13    1 N4
END   
HET    6RK             23
HETNAM     6RK 4-azanylcyclohexane-1-carboxylic acid
FORMUL      6RK    C7 H13 N1 O2

RESIDUE   6RL     46
CONECT      C5     3 C6   C3   H1
CONECT      C6     3 C5   N7   N15
CONECT      C8     4 N7   C9   H2   H3
CONECT      C10    4 C9   C11  H4   H5
CONECT      C17    3 C16  C18  C23
CONECT      C21    3 C22  C19  H6
CONECT      C22    3 C21  C23  H7
CONECT      C24    2 C23  N25
CONECT      C26    3 N2   N15  O27
CONECT      C1     4 N2   H8   H9   H10
CONECT      N2     3 C26  C1   C3
CONECT      C3     3 C5   N2   O4
CONECT      O4     1 C3
CONECT      N7     3 C6   C8   C14
CONECT      C9     4 C8   C10  H11  H12
CONECT      C11    4 C10  N13  C14  H13
CONECT      N13    3 C11  H14  H15
CONECT      C14    4 N7   C11  H17  H18
CONECT      N15    3 C6   C26  C16
CONECT      C16    4 C17  N15  H19  H20
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C21  C18  F20
CONECT      F20    1 C19
CONECT      C23    3 C17  C22  C24
CONECT      N25    1 C24
CONECT      O27    1 C26
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 N13
CONECT      H15    1 N13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C18
END   
HET    6RL             46
HETSYN     6RL SYR-472
HETNAM     6RL 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis
HETNAM   2 6RL (oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benze
HETNAM   3 6RL necarboni trile
FORMUL      6RL    C18 H20 F1 N5 O2

RESIDUE   6RM     42
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C2   C16  C15  H3
CONECT      C5     3 C4   C7   N1
CONECT      C6     3 N1   S    N
CONECT      C11    3 C10  C12  F
CONECT      C7     4 C5   O1   H4   H5
CONECT      C8     3 C9   C13  O1
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C8   C12  H9
CONECT      N1     2 C5   C6
CONECT      C3     3 C4   O    N
CONECT      F      1 C11
CONECT      O1     2 C7   C8
CONECT      O      1 C3
CONECT      S      2 C6   C1
CONECT      C1     3 S    C    C2
CONECT      C      4 C1   H10  H11  H12
CONECT      N      3 C6   C3   C2
CONECT      C2     3 C14  C1   N
CONECT      C16    4 C14  C15  C17  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C17    4 C16  O2   H16  H17
CONECT      O2     2 C17  H18
CONECT      H1     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 O2
END   
HET    6RM             42
HETNAM     6RM 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydr
HETNAM   2 6RM oxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyr
HETNAM   3 6RM imidin-5-one
FORMUL      6RM    C18 H17 F1 N2 O3 S1

RESIDUE   6RN     30
CONECT      C4     3 C11  C3   N
CONECT      C5     4 C6   N    H1   H2
CONECT      C6     3 C5   N1   C7
CONECT      N1     2 C6   C10
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 N1   C9   H6
CONECT      C11    3 C4   C12  H7
CONECT      C12    3 C11  C1   H8
CONECT      O      2 C1   C13
CONECT      C1     3 C12  O    C2
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      N      3 C4   C5   H12
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 N
CONECT      C13    4 O    H9   H13  H14
CONECT      H9     1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
END   
HET    6RN             30
HETNAM     6RN 4-methoxy-N-[(pyridin-2-yl)methyl]aniline
FORMUL      6RN    C13 H14 N2 O1

RESIDUE   6RO     20
CONECT      C4     3 C5   CL   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      CL     1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   S    H5
CONECT      S      4 N    O    O1   C
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C      4 S    H6   H7   H8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 N
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
END   
HET    6RO             20
HETNAM     6RO ~{N}-(4-chlorophenyl)methanesulfonamide
FORMUL      6RO    C7 H8 Cl1 N1 O2 S1

RESIDUE   6RP     22
CONECT      CAD    3 CAI  NAE  H1
CONECT      CAI    3 CAD  CAK  H2
CONECT      CAK    3 CAI  NAL  H3
CONECT      NAL    2 CAK  NAE
CONECT      NAE    3 CAD  NAL  CA
CONECT      CA     4 NAE  C    N    H4
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H5
CONECT      N      3 CA   NAM  CAH
CONECT      NAM    2 N    CAN
CONECT      CAN    3 NAM  CAJ  H6
CONECT      CAJ    3 CAN  CAH  H7
CONECT      CAH    3 N    CAJ  H8
CONECT      H1     1 CAD
CONECT      H2     1 CAI
CONECT      H3     1 CAK
CONECT      H4     1 CA
CONECT      H5     1 O
CONECT      H6     1 CAN
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
END   
HET    6RP             22
HETSYN     6RP BPZ
HETNAM     6RP bis(pyrzol-1-yl)acetate scorpionate
FORMUL      6RP    C8 H8 N4 O2

RESIDUE   6RQ     23
CONECT      C4     3 C5   C3   N10
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   C2
CONECT      C8     4 C7   H2   H3   H4
CONECT      C11    3 N9   N10  N12
CONECT      C2     3 C7   C1   C3
CONECT      C1     4 C2   H5   H6   H7
CONECT      C3     3 C4   C2   H8
CONECT      N9     3 C5   C11  H9
CONECT      N10    2 C4   C11
CONECT      N12    3 C11  H11  H12
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 N9
CONECT      H11    1 N12
CONECT      H12    1 N12
END   
HET    6RQ             23
HETNAM     6RQ 5,6-dimethyl-1~{H}-benzimidazol-2-amine
FORMUL      6RQ    C9 H11 N3

RESIDUE   6RR     32
CONECT      O10    1 S09
CONECT      C15    3 C14  N16  H1
CONECT      C14    3 C15  C13  H2
CONECT      C12    4 C05  S09  H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  N16
CONECT      C03    3 C02  N04  C13
CONECT      N04    3 C03  C05  H8
CONECT      C05    4 C12  N04  C06  H9
CONECT      C06    4 C05  C07  H10  H15
CONECT      C07    4 C06  C08  H11  H16
CONECT      C08    4 C07  S09  H12  H13
CONECT      S09    4 O10  C12  C08  O11
CONECT      O11    1 S09
CONECT      C13    3 C14  C03  H14
CONECT      N16    2 C15  C02
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 N04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C13
CONECT      H15    1 C06
CONECT      H16    1 C07
END   
HET    6RR             32
HETNAM     6RR ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methy
HETNAM   2 6RR l-pyridin-3-amine
FORMUL      6RR    C11 H16 N2 O2 S1

RESIDUE   6RS     41
CONECT      C17    4 C18  C16  H1   H2
CONECT      C14    3 C13  C20  O15
CONECT      C13    3 C14  C12  O19
CONECT      C20    3 C14  C21  H3
CONECT      C18    4 C17  O19  H4   H5
CONECT      O15    2 C14  C16
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  N03  C11  H9
CONECT      N03    3 C02  C04  H10
CONECT      C04    3 N03  C05  C10
CONECT      C05    3 C04  C06  N07
CONECT      C06    4 C05  H11  H12  H13
CONECT      N07    2 C05  C08
CONECT      C08    3 N07  C09  H14
CONECT      C09    3 C08  C10  H15
CONECT      C10    3 C04  C09  H16
CONECT      C11    3 C02  C12  C21
CONECT      C12    3 C13  C11  H17
CONECT      C16    4 C17  O15  H18  H19
CONECT      O19    2 C13  C18
CONECT      C21    3 C20  C11  H20
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 N03
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C21
END   
HET    6RS             41
HETNAM     6RS ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-
HETNAM   2 6RS yl)ethyl]-2-methyl-pyridin-3-amine
FORMUL      6RS    C17 H20 N2 O2

RESIDUE   6RT     39
CONECT      C11    3 N1   N3   N2
CONECT      C12    4 C13  N2   H1   H2
CONECT      C13    4 C12  N2   H3   H4
CONECT      C14    3 N3   N4   N5
CONECT      N1     2 C11  C
CONECT      C16    4 C15  N4   H5   H6
CONECT      C15    4 C16  N4   H7   H8
CONECT      N3     2 C11  C14
CONECT      N4     3 C14  C16  C15
CONECT      N5     2 C14  C
CONECT      N2     3 C11  C12  C13
CONECT      C      3 N1   N5   C1
CONECT      C1     3 C    N    C2
CONECT      N      3 C1   C4   C5
CONECT      C4     3 N    C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C5     3 N    C10  C6
CONECT      C10    3 C5   C9   H12
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 C8   C6   H15
CONECT      C6     3 C5   C7   H16
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C6
END   
HET    6RT             39
HETNAM     6RT 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-tr
HETNAM   2 6RT iazine
FORMUL      6RT    C17 H16 N6

RESIDUE   6RU     43
CONECT      C1     4 N    H1   H2   H3
CONECT      C2     3 N5   N    N1
CONECT      C3     3 C4   N3   N1
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   N2   H6
CONECT      C8     3 C9   N2   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C16    4 N4   H11  H12  H13
CONECT      N4     3 C16  C15  C14
CONECT      C15    4 N4   H14  H15  H16
CONECT      C14    3 N4   N5   N3
CONECT      N5     2 C2   C14
CONECT      N      3 C1   C2   C
CONECT      C      4 N    H17  H18  H19
CONECT      N3     2 C3   C14
CONECT      N1     2 C2   C3
CONECT      N2     3 C4   C7   C8
CONECT      C13    3 C8   C12  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C13
END   
HET    6RU             43
HETNAM     6RU ~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2
HETNAM   2 6RU -yl)-1,3,5-triazine-2,4-diamine
FORMUL      6RU    C17 H20 N6

RESIDUE   6RV     38
CONECT      C4     3 N3   N5   S10
CONECT      C6     3 C1   N5   O7
CONECT      C11    4 C9   F12  F13  F14
CONECT      C8     3 C9   N5   C15
CONECT      C9     3 C11  C8   S10
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 N3   C1   C20
CONECT      N5     3 C4   C6   C8
CONECT      O7     1 C6
CONECT      S10    2 C4   C9
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      C15    4 C8   C16  C17  H3
CONECT      C16    4 C15  C17  H4   H5
CONECT      C17    4 C15  C16  C18  H6
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      C20    4 C2   N21  H7   H8
CONECT      N21    3 C20  C22  N25
CONECT      C22    3 N21  C23  CL3
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  N25  C26
CONECT      N25    2 N21  C24
CONECT      C26    4 C24  F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      CL3    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
END   
HET    6RV             38
HETNAM     6RV (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyr
HETNAM   2 6RV azol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[
HETNAM   3 6RV 1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbon
HETNAM   4 6RV itrile
FORMUL      6RV    C16 H8 Cl1 F6 N5 O1 S1

RESIDUE   6RW     35
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C09  S14  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  N08
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  N07  H14
CONECT      N07    2 C02  C06
CONECT      N08    3 C03  C09  H15
CONECT      C09    4 C10  C13  N08  H16
CONECT      S14    4 C13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    4 S14  H18  H19  H20
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 N08
CONECT      H16    1 C09
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
END   
HET    6RW             35
HETNAM     6RW 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyri
HETNAM   2 6RW din-3-amine
FORMUL      6RW    C12 H18 N2 O2 S1

RESIDUE   6RX     42
CONECT      C10    3 N09  N11  O14
CONECT      C13    4 C12 H132 H131 H133
CONECT      C21    3 C22  C06  C18
CONECT      C22    3 C21  O20  O23
CONECT      C24    3 C05  C25 H241
CONECT      C01    4 C02 H012 H011 H013
CONECT      C02    3 C01  C03  C25
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C24  C04  C06
CONECT      C06    4 C21  C05  C07 H061
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  N09  O15
CONECT      N09    3 C10  C08 H091
CONECT      N11    3 C10  C12  C16
CONECT      C12    4 C13  N11 H121 H122
CONECT      O14    1 C10
CONECT      O15    1 C08
CONECT      C16    3 C07  N11  N17
CONECT      N17    3 C16  C18 H171
CONECT      C18    3 C21  N17  C19
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C22  C19
CONECT      O23    1 C22
CONECT      C25    3 C24  C02 H251
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H133    1 C13
CONECT     H241    1 C24
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H091    1 N09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
END   
HET    6RX             42
HETNAM     6RX (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-fu
HETNAM   2 6RX ro[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
FORMUL      6RX    C18 H17 N3 O4

RESIDUE   6RY     38
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  C11  H4
CONECT      N03    3 C02  C04  H5
CONECT      C04    3 N03  C05  C10
CONECT      C05    3 C04  C06  N07
CONECT      C06    4 C05  H6   H7   H8
CONECT      N07    2 C05  C08
CONECT      C08    3 N07  C09  H9
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C04  C09  H11
CONECT      C11    3 C02  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  O15  C19
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H13  H14
CONECT      C17    4 C16  O18  H15  H16
CONECT      O18    2 C13  C17
CONECT      C19    3 C14  C20  H17
CONECT      C20    3 C11  C19  H18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 N03
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
END   
HET    6RY             38
HETNAM     6RY ~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl
HETNAM   2 6RY ]-2-methyl-pyridin-3-amine
FORMUL      6RY    C16 H18 N2 O2

RESIDUE   6RZ     31
CONECT      C13    3 N12  C14  H1
CONECT      C15    3 C09  C14  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C05    4 S04  H6   H7   H8
CONECT      N08    3 C09  C02  H9
CONECT      C09    3 C15  N08  C10
CONECT      C02    4 C01  N08  C03  H10
CONECT      C03    4 C02  S04  H11  H12
CONECT      S04    4 C05  C03  O06  O07
CONECT      O06    1 S04
CONECT      O07    1 S04
CONECT      C10    3 C09  C11  N12
CONECT      C11    4 C10  H13  H14  H15
CONECT      N12    2 C13  C10
CONECT      C14    3 C13  C15  H16
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 N08
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
END   
HET    6RZ             31
HETNAM     6RZ 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyri
HETNAM   2 6RZ din-3-amine
FORMUL      6RZ    C10 H16 N2 O2 S1

RESIDUE   6S0     34
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  C11  H4
CONECT      N03    3 C02  C04  H5
CONECT      C04    3 N03  C05  C10
CONECT      C05    3 C04  C06  N07
CONECT      C06    4 C05  H6   H7   H8
CONECT      N07    2 C05  C08
CONECT      C08    3 N07  C09  H9
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C04  C09  H11
CONECT      C11    3 C02  C12  C19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  S17
CONECT      C14    3 C13  C15  N18
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  S17  H14
CONECT      S17    2 C13  C16
CONECT      N18    2 C14  C19
CONECT      C19    3 C11  N18  H15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 N03
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C19
END   
HET    6S0             34
HETNAM     6S0 2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl
HETNAM   2 6S0 ]pyridin-3-amine
FORMUL      6S0    C15 H15 N3 S1

RESIDUE   6S1     57
CONECT      C5     3 C6   C1   C10
CONECT      C8     3 C9   C7   N2
CONECT      C3     4 C4   C2   H1   H2
CONECT      C6     3 C5   C7   H3
CONECT      C1     4 C5   C4   C2   N1
CONECT      C17    3 C18  C19  N5
CONECT      C14    3 C15  N4   H4
CONECT      C9     3 C8   C10  H5
CONECT      C4     4 C3   C1   H6   H7
CONECT      C13    3 C12  N4   N3
CONECT      C7     3 C8   C6   H8
CONECT      C2     4 C3   C1   H9   H10
CONECT      C18    3 C17  N2   N6
CONECT      N1     3 C1   H11  H12
CONECT      C10    3 C5   C9   H14
CONECT      N2     3 C8   C18  C11
CONECT      N6     2 C18  C21
CONECT      C21    3 N6   C22  C20
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C22  C26  H19
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C17  C20  H21
CONECT      N5     2 C17  C11
CONECT      C11    3 N2   N5   C12
CONECT      C12    3 C13  C11  C16
CONECT      C16    3 C12  C15  H22
CONECT      C15    3 C14  C16  H23
CONECT      N4     2 C14  C13
CONECT      N3     3 C13  H24  H25
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C14
CONECT      H5     1 C9
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 C10
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C20
CONECT      H21    1 C19
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 N3
CONECT      H25    1 N3
END   
HET    6S1             57
HETNAM     6S1 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,
HETNAM   2 6S1 5-b]pyridin-2-yl]pyridin-2-amine
FORMUL      6S1    C27 H24 N6

RESIDUE   6S2     37
CONECT      O4     2 C4   HO4
CONECT      C1     4 O1   O5   C2   H1
CONECT      O1     2 C1   C10
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S1
CONECT      C4     4 O4   C5   C3   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   N2   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O7     1 C7
CONECT      S1     4 O6   O21  O8   O9
CONECT      O21    1 S1
CONECT      O8     2 S1   H1A
CONECT      O9     1 S1
CONECT      C10    4 O1   H24  H25  H26
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      HO4    1 O4
CONECT      H1A    1 O8
END   
HET    6S2             37
HETSYN     6S2 methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopy
HETSYN   2 6S2 ranoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-g
HETSYN   3 6S2 lucoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucos
HETSYN   4 6S2 ide; methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside
HETNAM     6S2 methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyrano
HETNAM   2 6S2 side
FORMUL      6S2    C9 H17 N1 O9 S1

RESIDUE   6S3     49
CONECT      CAT    4 CAU  NAS  H1   H2
CONECT      CAU    4 CAT  NAV  H3   H4
CONECT      NAV    3 CAU  CAY  CAW
CONECT      CAY    4 NAV  H6   H7   H8
CONECT      CAW    4 NAV  CAX  H9   H10
CONECT      CAX    4 CAW  NAS  H11  H12
CONECT      NAS    3 CAT  CAX  CAP
CONECT      CAP    3 NAS  CAO  CAQ
CONECT      CAO    3 CAP  CAN  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAQ    3 CAP  CAR  H15
CONECT      CAR    3 CAQ  CAM  H16
CONECT      CAM    3 CAN  CAR  CAH
CONECT      CAH    3 CAM  CAI  NAG
CONECT      CAI    3 CAH  CAE  H17
CONECT      CAE    3 CAI  CAD  CAF
CONECT      CAD    3 CAE CLAK  CAA
CONECT     CLAK    1 CAD
CONECT      CAA    3 CAD  CAB  H18
CONECT      CAB    3 CAA  CAJ  NAC
CONECT      CAJ    3 CAB  OBA  NAZ
CONECT      OBA    1 CAJ
CONECT      NAZ    3 CAJ  H19  H20
CONECT      NAC    2 CAB  CAF
CONECT      CAF    3 CAE  NAC  NAG
CONECT      NAG    3 CAH  CAF  CAL
CONECT      CAL    4 NAG  H21  H22  H23
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAO
CONECT      H14    1 CAN
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAI
CONECT      H18    1 CAA
CONECT      H19    1 NAZ
CONECT      H20    1 NAZ
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 CAL
END   
HET    6S3             49
HETNAM     6S3 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)pheny
HETNAM   2 6S3 l]pyrrolo[2,3-b]pyridine-6-carboxamide
FORMUL      6S3    C20 H22 Cl1 N5 O1

RESIDUE   6S4     37
CONECT      C4     3 C5   O    N
CONECT      C5     4 C4   C6   N1   H1
CONECT      C6     4 C5   C7   H2   H3
CONECT      N1     3 C5   C13  H4
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C7   C11  C13
CONECT      C13    4 N1   C12  H10  H11
CONECT      O      1 C4
CONECT      N      3 C4   C1   H12
CONECT      C1     4 N    C3   C2   C
CONECT      C3     4 C1   H13  H14  H15
CONECT      C2     4 C1   H16  H17  H18
CONECT      C      4 C1   H19  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    6S4             37
HETNAM     6S4 (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoli
HETNAM   2 6S4 ne-3-carboxamide
FORMUL      6S4    C14 H20 N2 O1

RESIDUE   6S5     52
CONECT      C6     4 C7   C10  H1   C22
CONECT      N1     3 C8   C9   C11
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 N1   C7   H5   H6
CONECT      N2     3 C12  C16  H7
CONECT      C9     4 N1   C10  H9   H10
CONECT      C10    4 C6   C9   H11  H12
CONECT      C11    3 N1   C12  O2
CONECT      C12    4 N2   C11  C13  H13
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C17
CONECT      O2     1 C11
CONECT      C16    4 N2   C15  H16  H17
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C14  C19  H21
CONECT      H1     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      C22    3 C6   N3   O1
CONECT      N3     3 C22  C5   H2
CONECT      C5     4 N3   C4   H8   H22
CONECT      C4     3 C5   C3   O3
CONECT      O1     1 C22
CONECT      C3     3 C4   C2   H23
CONECT      C2     3 C3   C1   H24
CONECT      C1     3 C2   O3   H25
CONECT      O3     2 C4   C1
CONECT      H2     1 N3
CONECT      H8     1 C5
CONECT      H22    1 C5
CONECT      H23    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C1
END   
HET    6S5             52
HETNAM     6S5 (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinol
HETNAM   2 6S5 ine-3-carbonyl)piperidine-4-carboxamide
FORMUL      6S5    C21 H25 N3 O3

RESIDUE   6S6     53
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O13  H2
CONECT      C3     4 C2   C4   O12  H3
CONECT      C4     4 C3   C5   O11  H4
CONECT      C5     4 C4   C6   C8   H5
CONECT      C6     4 C1   C5   N7   H6
CONECT      C8     3 C5   O9   O10
CONECT      C14    4 C15  N7   H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  C21  H19  H20
CONECT      C21    4 C20  N22  H21  H22
CONECT      N7     3 C6   C14  H23
CONECT      O9     2 C8   H25
CONECT      O10    1 C8
CONECT      O11    2 C4   H26
CONECT      O12    2 C3   H27
CONECT      O13    2 C2   H28
CONECT      N22    2 C21  N23
CONECT      N23    2 N22  N24
CONECT      N24    1 N23
CONECT      O1     2 C1   H30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 N7
CONECT      H25    1 O9
CONECT      H26    1 O11
CONECT      H27    1 O12
CONECT      H28    1 O13
CONECT      H30    1 O1
END   
HET    6S6             53
HETNAM     6S6 (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylam
HETNAM   2 6S6 ino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic
HETNAM   3 6S6  acid
FORMUL      6S6    C15 H28 N4 O6

RESIDUE   6S7     47
CONECT      C17    4 N16  H1   H2   H3
CONECT      N16    3 C17  C18  C15
CONECT      C21    4 N20  C1   H5   H6
CONECT      C14    4 C15  O13  H7   H8
CONECT      C12    3 N11  C7   H9
CONECT      N11    2 C12  C10
CONECT      C10    3 N11  C9   H10
CONECT      C9     3 C10  C8   O13
CONECT      C8     3 C9   C7   H11
CONECT      C3     4 C4   C2   C19  H12
CONECT      C7     3 C12  C8   N5
CONECT      C4     4 C3   N5   H13  H14
CONECT      C2     4 C3   C1   H15  H16
CONECT      C18    4 N16  H17  H18  H19
CONECT      C15    4 N16  C14  H20  H21
CONECT      O13    2 C14  C9
CONECT      N5     3 C7   C4   C6
CONECT      C6     4 N5   C1   H22  H23
CONECT      C19    4 C3   N20  H24  H25
CONECT      N20    3 C21  C19  H26
CONECT      C1     4 C21  C2   C6   H28
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C12
CONECT      H10    1 C10
CONECT      H11    1 C8
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N20
CONECT      H28    1 C1
END   
HET    6S7             47
HETSYN     6S7 2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]p
HETSYN   2 6S7 yridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine
HETNAM     6S7 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)o
HETNAM   2 6S7 xy)-N,N-dimethylethanamine
FORMUL      6S7    C16 H26 N4 O1

RESIDUE   6S8    130
CONECT      C1     4 C2   O1A  H1   H2
CONECT      C2     4 C1   N2   C3   H3
CONECT      N2     3 C2   CAA  H4
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  H33  H34  H35
CONECT      C1A    4 O1A  C2A  O6A  H36
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H37
CONECT      O2A    2 C2A  H38
CONECT      C3A    4 C2A  O3A  C4A  H39
CONECT      O3A    2 C3A  H40
CONECT      C4A    4 C3A  O4A  C5M  H41
CONECT      O4A    2 C4A  H42
CONECT      O5A    2 C6A  H43
CONECT      C5M    4 C4A  C6A  O6A  H44
CONECT      C6A    4 O5A  C5M  H45  H46
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  H47  H48
CONECT      CAC    4 CAB  CAD  H49  H50
CONECT      CAD    4 CAC  CAE  H51  H52
CONECT      CAE    4 CAD  CAF  H53  H54
CONECT      CAF    4 CAE  CAG  H55  H56
CONECT      CAG    4 CAF  CAH  H57  H58
CONECT      CAH    4 CAG  CAI  H59  H60
CONECT      CAI    3 CAH  CAJ  H61
CONECT      CAJ    3 CAI  CAK  H62
CONECT      CAK    4 CAJ  CAL  H63  H64
CONECT      CAL    4 CAK  CAM  H65  H66
CONECT      CAM    4 CAL  CAN  H67  H68
CONECT      CAN    4 CAM  CAO  H69  H70
CONECT      CAO    4 CAN  CAP  H71  H72
CONECT      CAP    4 CAO  CAQ  H73  H74
CONECT      CAQ    4 CAP  CAR  H75  H76
CONECT      CAR    4 CAQ  H77  H78  H79
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C1A
CONECT      H37    1 C2A
CONECT      H38    1 O2A
CONECT      H39    1 C3A
CONECT      H40    1 O3A
CONECT      H41    1 C4A
CONECT      H42    1 O4A
CONECT      H43    1 O5A
CONECT      H44    1 C5M
CONECT      H45    1 C6A
CONECT      H46    1 C6A
CONECT      H47    1 CAB
CONECT      H48    1 CAB
CONECT      H49    1 CAC
CONECT      H50    1 CAC
CONECT      H51    1 CAD
CONECT      H52    1 CAD
CONECT      H53    1 CAE
CONECT      H54    1 CAE
CONECT      H55    1 CAF
CONECT      H56    1 CAF
CONECT      H57    1 CAG
CONECT      H58    1 CAG
CONECT      H59    1 CAH
CONECT      H60    1 CAH
CONECT      H61    1 CAI
CONECT      H62    1 CAJ
CONECT      H63    1 CAK
CONECT      H64    1 CAK
CONECT      H65    1 CAL
CONECT      H66    1 CAL
CONECT      H67    1 CAM
CONECT      H68    1 CAM
CONECT      H69    1 CAN
CONECT      H70    1 CAN
CONECT      H71    1 CAO
CONECT      H72    1 CAO
CONECT      H73    1 CAP
CONECT      H74    1 CAP
CONECT      H75    1 CAQ
CONECT      H76    1 CAQ
CONECT      H77    1 CAR
CONECT      H78    1 CAR
CONECT      H79    1 CAR
END   
HET    6S8            130
HETSYN     6S8 N-(9Z-octadecenoyl)-1-beta-galactosyl-sphing-4-enine
HETNAM     6S8 (~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5
HETNAM   2 6S8 ~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-
HETNAM   3 6S8 2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide
FORMUL      6S8    C42 H79 N1 O8

RESIDUE   6S9     45
CONECT      O      1 C5
CONECT      C5     3 O    N2   N1
CONECT      N2     3 C5   C6   H4
CONECT      C6     4 N2   C7   H6   H5
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H11
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C7   C9   H7
CONECT      N1     3 C5   C3   H3
CONECT      C3     3 N1   N    C4
CONECT      N      2 C3   C2
CONECT      C2     3 N    C1   H1
CONECT      C4     3 C3   C    H2
CONECT      C      3 C4   N4   C1
CONECT      N4     3 C    N3   H
CONECT      N3     2 N4   C13
CONECT      C13    3 N3   C1   C14
CONECT      C1     3 C2   C    C13
CONECT      C14    3 C13  C18  C15
CONECT      C18    3 C14  C17  H14
CONECT      C17    3 C18  C19  N5
CONECT      C19    4 C17  H16  H17  H15
CONECT      N5     2 C17  C16
CONECT      C16    3 N5   C15  H13
CONECT      C15    3 C14  C16  H12
CONECT      H4     1 N2
CONECT      H6     1 C6
CONECT      H5     1 C6
CONECT      H11    1 C12
CONECT      H10    1 C11
CONECT      H9     1 C10
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H3     1 N1
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H      1 N4
CONECT      H14    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H15    1 C19
CONECT      H13    1 C16
CONECT      H12    1 C15
END   
HET    6S9             45
HETNAM     6S9 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridi
HETNAM   2 6S9 n-6-yl]-3-(phenylmethyl)urea
FORMUL      6S9    C20 H18 N6 O1

RESIDUE   6SA    129
CONECT      CR1    4 CR2  OR1  OR5  HR1
CONECT      CR2    4 CR1  CR3  OR2  HR2
CONECT      CR3    4 CR2  CR4  OR3  HR3
CONECT      CR4    4 CR3  CR5  OR4  HR4
CONECT      CR5    4 CR4  CR6  OR5  HR5
CONECT      CR6    4 CR5  OR6 HR61 HR62
CONECT      OR1    2 CR1  CW6
CONECT      OR2    2 CR2  H5
CONECT      OR3    2 CR3  H4
CONECT      OR4    2 CR4  CY1
CONECT      OR5    2 CR1  CR5
CONECT      OR6    2 CR6  HR6
CONECT      CY1    4 OR4  CY2  OY5  HY1
CONECT      CY2    4 CY1  CY3  OY2  HY2
CONECT      CY3    4 CY2  CY4  OY3  HY3
CONECT      CY4    4 CY3  CY5  NY4  H1
CONECT      CY5    4 CY4  CY6  OY5  HY5
CONECT      CY6    4 CY5 HY61 HY62 HY63
CONECT      OY2    2 CY2  H3
CONECT      OY3    2 CY3  H2
CONECT      NY4    3 CY4  CQ1  HY4
CONECT      OY5    2 CY1  CY5
CONECT      CQ1    4 NY4  CQ2  CQ6  HQ1
CONECT      CQ2    4 CQ1  OQ2  CQ3  HQ2
CONECT      OQ2    2 CQ2  H10
CONECT      CQ3    4 CQ2  OQ3  CQ4  HQ3
CONECT      OQ3    2 CQ3  H11
CONECT      CQ4    4 CQ3  OQ4  CQ5  HQ4
CONECT      OQ4    2 CQ4  CP1
CONECT      CQ5    3 CQ4  CQ6  CQ7
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      CQ7    4 CQ5  OQ7 HQ71 HQ72
CONECT      OQ7    2 CQ7  HQ7
CONECT      CW1    4 CW2  OW5  OW1  HW1
CONECT      CW2    4 CW1  CW3  OW2  HW2
CONECT      CW3    4 CW2  CW4  OW3  HW3
CONECT      CW4    4 CW3  CW5  OW4  HW4
CONECT      CW5    4 CW4  CW6  OW5  HW5
CONECT      CW6    4 OR1  CW5 HW61 HW62
CONECT      OW2    2 CW2  H7
CONECT      OW3    2 CW3  H8
CONECT      OW4    2 CW4  H9
CONECT      OW5    2 CW1  CW5
CONECT      OW1    2 CW1  H6
CONECT      CP1    4 OQ4  CP2  OP5  HP1
CONECT      CP2    4 CP1  CP3  OU2  HP2
CONECT      CP3    4 CP2  CP4  OP3  HP3
CONECT      CP4    4 CP3  CP5  OP4  HP4
CONECT      CP5    4 CP4  CP6  OP5  HP5
CONECT      CP6    4 CP5  OP6 HP61 HP62
CONECT      OU2    2 CP2  HU2
CONECT      OP3    2 CP3  H15
CONECT      OP4    2 CP4  CV1
CONECT      OP5    2 CP1  CP5
CONECT      OP6    2 CP6  HP6
CONECT      CV1    4 OP4  CV2  OV5  HV1
CONECT      CV2    4 CV1  CV3  OV2  HV2
CONECT      CV3    4 CV2  CV4  OV3  HV3
CONECT      CV4    4 CV3  CV5  OV4  HV4
CONECT      CV5    4 CV4  CV6  OV5  HV5
CONECT      CV6    4 CV5  OV6 HV61 HV62
CONECT      OV2    2 CV2  H14
CONECT      OV3    2 CV3  H13
CONECT      OV4    2 CV4  H12
CONECT      OV5    2 CV1  CV5
CONECT      OV6    2 CV6  HV6
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT      H5     1 OR2
CONECT      H4     1 OR3
CONECT      HR6    1 OR6
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      HY3    1 CY3
CONECT      H1     1 CY4
CONECT      HY5    1 CY5
CONECT     HY61    1 CY6
CONECT     HY62    1 CY6
CONECT     HY63    1 CY6
CONECT      H3     1 OY2
CONECT      H2     1 OY3
CONECT      HY4    1 NY4
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      H10    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      H11    1 OQ3
CONECT      HQ4    1 CQ4
CONECT      HQ6    1 CQ6
CONECT     HQ71    1 CQ7
CONECT     HQ72    1 CQ7
CONECT      HQ7    1 OQ7
CONECT      HW1    1 CW1
CONECT      HW2    1 CW2
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT     HW61    1 CW6
CONECT     HW62    1 CW6
CONECT      H7     1 OW2
CONECT      H8     1 OW3
CONECT      H9     1 OW4
CONECT      H6     1 OW1
CONECT      HP1    1 CP1
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT      HU2    1 OU2
CONECT      H15    1 OP3
CONECT      HP6    1 OP6
CONECT      HV1    1 CV1
CONECT      HV2    1 CV2
CONECT      HV3    1 CV3
CONECT      HV4    1 CV4
CONECT      HV5    1 CV5
CONECT     HV61    1 CV6
CONECT     HV62    1 CV6
CONECT      H14    1 OV2
CONECT      H13    1 OV3
CONECT      H12    1 OV4
CONECT      HV6    1 OV6
END   
HET    6SA            129
HETSYN     6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYR
HETSYN   2 6SA ANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY
HETSYN   3 6SA -3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO
HETSYN   4 6SA -HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)
HETSYN   5 6SA -BETA-D-ARABINO-HEXOPYRANOSE
HETNAM     6SA ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      6SA    C37 H63 N1 O28

RESIDUE   6SB     79
CONECT      S01    4 O05  O06  O07  C34
CONECT      O02    2 C15 H021
CONECT      O03    2 C28 H031
CONECT      O04    1 C32
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      O07    2 S01  H1
CONECT      N08    3 C32  C33 H081
CONECT      C09    4 C10  C14  C15  C23
CONECT      C10    4 C09  C11  C18 H101
CONECT      C11    4 C10  C12  C19 H111
CONECT      C12    4 C11  C13  C16 H121
CONECT      C13    4 C12  C17  C22  C26
CONECT      C14    4 C09  C20  C24 H141
CONECT      C15    4 O02  C09  C16 H151
CONECT      C16    4 C12  C15 H161 H162
CONECT      C17    4 C13  C21  C25 H171
CONECT      C18    4 C10  C20 H182 H181
CONECT      C19    4 C11  C21 H192 H191
CONECT      C20    4 C14  C18 H202 H201
CONECT      C21    4 C17  C19 H211 H212
CONECT      C22    4 C13  C27 H221 H222
CONECT      C23    4 C09 H233 H231 H232
CONECT      C24    4 C14  C29  C30 H241
CONECT      C25    4 C17  C28 H251 H252
CONECT      C26    4 C13 H263 H262 H261
CONECT      C27    4 C22  C28 H272 H271
CONECT      C28    4 O03  C25  C27 H281
CONECT      C29    4 C24  C31 H291 H292
CONECT      C30    4 C24 H302 H303 H301
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    3 O04  N08  C31
CONECT      C33    4 N08  C34 H332 H331
CONECT      C34    4 S01  C33 H341 H342
CONECT     H021    1 O02
CONECT     H031    1 O03
CONECT     H081    1 N08
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H233    1 C23
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H1     1 O07
END   
HET    6SB             79
HETSYN     6SB 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},1
HETSYN   2 6SB 3~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-
HETSYN   3 6SB 2,3,4,5,6 ,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}
HETSYN   4 6SB -cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanes
HETSYN   5 6SB ulfonic acid
HETNAM     6SB Taurodeoxycholate
FORMUL      6SB    C26 H45 N1 O6 S1

RESIDUE   6SC     38
CONECT      C01    3 C02  C05 BR24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    6SC             38
HETNAM     6SC 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]p
HETNAM   2 6SC yrimidin-7-amine
FORMUL      6SC    C18 H14 Br1 N5

RESIDUE   6SD     25
CONECT      C1     4 O    H1   H2   H3
CONECT      C2     3 C3   C7   O
CONECT      C3     3 C2   C4   H4
CONECT      C7     3 C2   C6   H5
CONECT      C8     3 C9   N2   C5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   N3   N1
CONECT      N3     3 C10  H7   H8
CONECT      N1     3 C10  N2   H9
CONECT      N2     2 C8   N1
CONECT      C5     3 C8   C4   C6
CONECT      C4     3 C3   C5   H10
CONECT      C6     3 C7   C5   H11
CONECT      O      2 C1   C2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 N3
CONECT      H8     1 N3
CONECT      H9     1 N1
CONECT      H10    1 C4
CONECT      H11    1 C6
END   
HET    6SD             25
HETNAM     6SD 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine
FORMUL      6SD    C10 H11 N3 O1

RESIDUE   6SE      5
CONECT      SE1    2 SE2 HSE1
CONECT      SE2    2 SE1  SE3
CONECT      SE3    2 SE2 HSE3
CONECT     HSE1    1 SE1
CONECT     HSE3    1 SE3
END   
HET    6SE              5
HETNAM     6SE triselane
FORMUL      6SE    H2 Se3

RESIDUE   6SF     21
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   CL   C4
CONECT      C7     4 C6   N    H2   H3
CONECT      CL1    1 C2
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    O
CONECT      C      3 C1   C5   H5
CONECT      O      2 C5   C6
CONECT      C6     4 C7   O    H6   H7
CONECT      N      3 C7   H8   H9
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N
CONECT      H9     1 N
END   
HET    6SF             21
HETNAM     6SF 2-[3,4-bis(chloranyl)phenoxy]ethanamine
FORMUL      6SF    C8 H9 Cl2 N1 O1

RESIDUE   6SG     58
CONECT      CB1    3 CA1  SG   H1
CONECT      OE1    2 CD   H2
CONECT      O11    1 C11
CONECT      N1     3 CA1  CD   H3
CONECT      CA1    3 CB1  N1   C7
CONECT      N2     3 CA2  C7   H4
CONECT      CA2    4 N2   C8   H5   H6
CONECT      O2     1 C8
CONECT      N      3 CA   H7   H8
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H12  H13
CONECT      CG     4 CB   CD   H14  H15
CONECT      CD     4 OE1  N1   CG   H16
CONECT      OXT    2 C    H17
CONECT      SG     2 CB1  C10
CONECT      C7     3 CA1  N2   O1
CONECT      O1     1 C7
CONECT      C8     3 CA2  O2   OXS
CONECT      OXS    2 C8   H18
CONECT      C10    4 SG   C11  H19  H20
CONECT      C11    3 O11  C10  N11
CONECT      N11    3 C11  C12  H21
CONECT      C12    4 N11  C20  H23  H25
CONECT      C20    4 C12  C21  C24  FE
CONECT      C21    3 C20  C22  FE
CONECT      C22    3 C21  C23  FE
CONECT      C23    3 C22  C24  FE
CONECT      C24    3 C20  C23  FE
CONECT      C30    3 C31  C34  FE
CONECT      C31    4 C30  C32  FE   H9
CONECT      C32    3 C31  C33  FE
CONECT      C33    3 C32  C34  FE
CONECT      C34    3 C30  C33  FE
CONECT      H1     1 CB1
CONECT      H2     1 OE1
CONECT      H3     1 N1
CONECT      H4     1 N2
CONECT      H5     1 CA2
CONECT      H6     1 CA2
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CG
CONECT      H15    1 CG
CONECT      H16    1 CD
CONECT      H17    1 OXT
CONECT      H18    1 OXS
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 N11
CONECT      H23    1 C12
CONECT      H25    1 C12
CONECT      H9     1 C31
END   
HET    6SG             58
HETNAM     6SG S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione
FORMUL      6SG    C23 H22 Fe1 N4 O7 S1

RESIDUE   6SH     71
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C    H3   H4
CONECT      C6     4 C7   C3   H5   H6
CONECT      N1     3 C8   C10  H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 N1   C7   C9   H10
CONECT      N2     3 C15  C16  H11
CONECT      C9     3 C8   O    N
CONECT      C10    3 N1   C11  O2
CONECT      C11    3 C10  C12  C27
CONECT      C12    3 C11  C13  H12
CONECT      N3     2 N4   C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C26
CONECT      C15    4 N2   C14  H14  H15
CONECT      N4     3 N3   C25  C19
CONECT      O2     1 C10
CONECT      O      1 C9
CONECT      N      3 C9   H16  H17
CONECT      C3     4 C4   C6   C2   H18
CONECT      C2     4 C3   C1   H19  H20
CONECT      C1     4 C2   C    H21  H22
CONECT      C      4 C5   C1   H23  H24
CONECT      C27    3 C11  C26  H25
CONECT      C26    3 C14  C27  H26
CONECT      C16    3 N2   O1   C17
CONECT      O1     1 C16
CONECT      C17    3 C16  C25  C18
CONECT      C25    3 N4   C17  N5
CONECT      N5     3 C25  H27  H28
CONECT      C18    3 N3   C17  H29
CONECT      C19    3 N4   C24  C20
CONECT      C24    3 C19  C23  H30
CONECT      C23    3 C24  C22  H31
CONECT      C22    3 C23  C21  H32
CONECT      C21    3 C22  C20  H33
CONECT      C20    3 C19  C21  H34
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N1
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N
CONECT      H17    1 N
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C27
CONECT      H26    1 C26
CONECT      H27    1 N5
CONECT      H28    1 N5
CONECT      H29    1 C18
CONECT      H30    1 C24
CONECT      H31    1 C23
CONECT      H32    1 C22
CONECT      H33    1 C21
CONECT      H34    1 C20
END   
HET    6SH             71
HETNAM     6SH 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxi
HETNAM   2 6SH danylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl
HETNAM   3 6SH -pyrazole-4-carboxamide
FORMUL      6SH    C28 H34 N6 O3

RESIDUE   6SI     48
CONECT      O1     1 C6
CONECT      C2     4 C3   N3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     3 C3   N4   C12
CONECT      C5     3 N5   N4   S1
CONECT      C6     3 O1   C7   N5
CONECT      C7     4 C6   C8   C11  H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   N6   H8   H9
CONECT      C10    3 N6   N7   H10
CONECT      C11    4 C7   N6   H11  H12
CONECT      C13    4 C12  N3   H13  H14
CONECT      N6     3 C9   C10  C11
CONECT      N7     2 C10  H15
CONECT      N5     3 C5   C6   H16
CONECT      N4     2 C4   C5
CONECT      S1     2 C5   C12
CONECT      C12    3 C4   C13  S1
CONECT      N3     3 C2   C13  C1
CONECT      C1     3 N3   O    C
CONECT      O      1 C1
CONECT      C      4 C1   N2   H17  H18
CONECT      N2     3 C    N1   H22
CONECT      N1     4 N2   N    H21  H20
CONECT      N      3 N1   H19  H23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 N7
CONECT      H16    1 N5
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 N
CONECT      H23    1 N
CONECT      H22    1 N2
CONECT      H21    1 N1
CONECT      H20    1 N1
END   
HET    6SI             48
HETNAM     6SI (3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)ami
HETNAM   2 6SI no]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyri
HETNAM   3 6SI din-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide
FORMUL      6SI    C14 H23 N8 O2 S

RESIDUE   6SJ     58
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C2   H3
CONECT      C8     4 C6   C10  C22  H4
CONECT      C10    4 C8   N12  C15  H5
CONECT      N12    3 C10  C13  C33
CONECT      C13    4 N12  C14  H7   H8
CONECT      C15    4 C10  C14  N17  H9
CONECT      C20    4 C21  C19  H10  H11
CONECT      C21    4 C20  C19  H12  H13
CONECT      C22    4 C8   N17  C23  C32
CONECT      C26    3 N25  C27  C32
CONECT      C28    3 C27  CL2  C30
CONECT      CL1    1 C2
CONECT      C2     3 C7   CL1  C3
CONECT      C3     3 C4   C2   H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      N17    3 C15  C22  C18
CONECT      C18    4 N17  C19  H18  H19
CONECT      C19    4 C20  C21  C18  H20
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C26  C23  H21
CONECT      C27    3 C26  C28  H22
CONECT      CL2    1 C28
CONECT      C30    3 C28  C31  H23
CONECT      C31    3 C30  C32  H24
CONECT      C32    3 C22  C26  C31
CONECT      C33    4 N12  C34  H25  H26
CONECT      C34    3 C33  O35  O36
CONECT      O35    2 C34  H27
CONECT      O36    1 C34
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C3
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 N25
CONECT      H22    1 C27
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 O35
END   
HET    6SJ             58
HETNAM     6SJ 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-
HETNAM   2 6SJ (3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene
HETNAM   3 6SJ -spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{
HETNAM   4 6SJ H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid
FORMUL      6SJ    C25 H25 Cl2 N3 O3

RESIDUE   6SK     53
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C6   C10  C20  H5
CONECT      C15    4 C16  N14  H6   H7
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 C16  H8   H9   H10
CONECT      C18    4 C16  H11  H12  H13
CONECT      C19    4 C16  H14  H15  H16
CONECT      C21    3 C27  C20  C22
CONECT      C23    3 C24  C22  H17
CONECT      C24    3 C23  CL2  C26
CONECT      C27    3 C21  C26  N28
CONECT      CL1    1 C2
CONECT      C10    4 C8   N12  C13  H18
CONECT      N12    3 C10  H19  H20
CONECT      C13    4 C10  N14  H22  H23
CONECT      N14    3 C15  C13  C20
CONECT      C20    4 C8   C21  N14  C29
CONECT      C22    3 C21  C23  H25
CONECT      CL2    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      N28    3 C27  C29  H27
CONECT      C29    3 C20  N28  O30
CONECT      O30    1 C29
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C10
CONECT      H19    1 N12
CONECT      H20    1 N12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H25    1 C22
CONECT      H26    1 C26
CONECT      H27    1 N28
END   
HET    6SK             53
HETNAM     6SK (3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlor
HETNAM   2 6SK ophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'
HETNAM   3 6SK -pyrrolidine]-2-one
FORMUL      6SK    C22 H25 Cl2 N3 O1

RESIDUE   6SL     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C8   N2   N1
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  N3   H6
CONECT      C12    3 C8   N3   H7
CONECT      N3     2 C11  C12
CONECT      N2     3 C7   C4   H8
CONECT      C4     3 C3   N2   C5
CONECT      N1     2 C7   C5
CONECT      C5     3 C4   N1   C6
CONECT      C6     3 C1   C5   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 N2
CONECT      H10    1 C6
END   
HET    6SL             24
HETNAM     6SL 2-pyridin-3-yl-1~{H}-benzimidazole
FORMUL      6SL    C12 H9 N3

RESIDUE   6SM     13
CONECT      O2     2 C5   H1
CONECT      C5     3 O2   O1   C2
CONECT      O1     1 C5
CONECT      C2     3 C5   N1   C3
CONECT      N1     2 C2   C1
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   N2   H2
CONECT      N2     2 C4   C1
CONECT      C1     3 N1   N2   H3
CONECT      H1     1 O2
CONECT      H2     1 C4
CONECT      H3     1 C1
END   
HET    6SM             13
HETNAM     6SM 5-chloranylpyrimidine-4-carboxylic acid
FORMUL      6SM    C5 H3 Cl1 N2 O2

RESIDUE   6SN     21
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   CL   C4
CONECT      C7     3 C8   C6   H2
CONECT      C8     3 C7   N    N2
CONECT      CL1    1 C2
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    C6
CONECT      C      3 C1   C5   H4
CONECT      C6     3 C7   C5   N1
CONECT      N1     3 C6   N    H5
CONECT      N      2 C8   N1
CONECT      N2     3 C8   H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H7     1 N2
END   
HET    6SN             21
HETNAM     6SN 5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine
FORMUL      6SN    C9 H7 Cl2 N3

RESIDUE   6SO     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C7     3 C8   C9   C4
CONECT      C8     3 C7   N1   H3
CONECT      C9     4 C7   C10  H4   H5
CONECT      C10    4 C9   N2   H6   H7
CONECT      CL     1 C6
CONECT      C6     3 C1   CL   C5
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C3   C7   C5
CONECT      N2     3 C10  H9   H10
CONECT      N1     3 C3   C8   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C5
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H12    1 N1
END   
HET    6SO             24
HETNAM     6SO 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine
FORMUL      6SO    C10 H11 Cl1 N2

RESIDUE   6SP     15
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C6   H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C2   C5   H6   H6A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    6SP             15
HETNAM     6SP (3S)-pyrrolidin-3-ol
FORMUL      6SP    C4 H9 N1 O1

RESIDUE   6SQ     44
CONECT      C10    4 N11  C9   H1   H2
CONECT      N11    3 C10  C12  C16
CONECT      C13    4 C8   C12  H3   H4
CONECT      O14    1 C1
CONECT      C17    3 C16  C18  H5
CONECT      C19    3 C20  C23  C18
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C16  H7
CONECT      C23    3 C19  C24  O25
CONECT      C24    4 C23  H8   H9   H10
CONECT      C1     3 O14  C2   C8
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C5   C7   H13
CONECT      C7     3 C2   C6   H14
CONECT      C8     4 C13  C1   C9   H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C12    4 N11  C13  H18  H19
CONECT      C16    3 N11  C17  C21
CONECT      C18    3 C17  C19  H20
CONECT      CL     1 C4
CONECT      O25    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C3
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C18
END   
HET    6SQ             44
HETNAM     6SQ 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]e
HETNAM   2 6SQ thanone
FORMUL      6SQ    C20 H20 Cl1 N1 O2

RESIDUE   6SR     47
CONECT      C1     3 C2   O11  N12
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H3
CONECT      O8     2 C4   C9
CONECT      C9     4 O8   O10  H4   H19
CONECT      O10    2 C5   C9
CONECT      O11    1 C1
CONECT      N12    3 C1   C13  C17
CONECT      C13    4 N12  C14  H5   H6
CONECT      C14    4 C13  N15  H7   H8
CONECT      N15    3 C14  C16  C18
CONECT      C16    4 N15  C17  H9   H10
CONECT      C17    4 N12  C16  H11  H12
CONECT      C18    3 N15  C19  C23
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H15
CONECT      C24    4 C22  C25  H16  H18
CONECT      C25    4 C24  C26  H17  H20
CONECT      C26    3 C21  C25  O27
CONECT      O27    1 C26
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H19    1 C9
CONECT      H18    1 C24
CONECT      H20    1 C25
END   
HET    6SR             47
HETNAM     6SR 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-
HETNAM   2 6SR dihydroinden-1-one
FORMUL      6SR    C21 H20 N2 O4

RESIDUE   6SS     61
CONECT      C2     3 C3   C37  CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C37
CONECT      C7     4 C6   C9   C26  H4
CONECT      C12    4 C9   C14  N15  H5
CONECT      C16    4 C17  N15  H6   H7
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C21    3 C20  O22  C25
CONECT      C23    4 C24  O22  H10  H11
CONECT      C24    4 C23  H12  H13  H14
CONECT      C27    3 C33  C26  C28
CONECT      C30    3 C32  C29  CL2
CONECT      C32    3 C30  C33  H15
CONECT      C33    3 C27  C32  N34
CONECT      C35    3 C26  N34  O36
CONECT      C37    3 C2   C6   F38
CONECT      CL1    1 C2
CONECT      C9     4 C7   C12  N11  H16
CONECT      N11    3 C9   H17  H18
CONECT      C14    4 C12  H20  H21  H22
CONECT      N15    3 C12  C16  C26
CONECT      C20    3 C19  C21  H24
CONECT      O22    2 C21  C23
CONECT      C25    3 C17  C21  H25
CONECT      C26    4 C7   C27  C35  N15
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C30  C28  H27
CONECT      CL2    1 C30
CONECT      N34    3 C33  C35  H28
CONECT      O36    1 C35
CONECT      F38    1 C37
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C32
CONECT      H16    1 C9
CONECT      H17    1 N11
CONECT      H18    1 N11
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H24    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 N34
END   
HET    6SS             61
HETNAM     6SS (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(
HETNAM   2 6SS 3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)met
HETNAM   3 6SS hyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-o
HETNAM   4 6SS ne
FORMUL      6SS    C27 H26 Cl2 F1 N3 O2

RESIDUE   6ST     65
CONECT      C2     3 C4   O1   O3
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H3
CONECT      C12    4 C10  C13  H4   H5
CONECT      C15    4 C18  C13  N17  H6
CONECT      C18    4 C15  C20  C28  H7
CONECT      C21    3 C20  C22  H8
CONECT      C23    3 C24  C22  H9
CONECT      C24    3 C23  CL2  C26
CONECT      C32    3 C33  C38  N31
CONECT      C33    3 C32  C34  H10
CONECT      C34    3 C33  C36  CL3
CONECT      C36    3 C34  C37  H11
CONECT      C37    3 C36  C38  H12
CONECT      C38    3 C32  C37  C28
CONECT      C40    4 N39  C41  H13  H14
CONECT      O1     2 C2   H15
CONECT      O3     1 C2
CONECT      C9     3 C4   C8   H16
CONECT      C10    4 C7   C12  N17  H17
CONECT      C13    4 C12  C15  N39  H18
CONECT      N17    3 C15  C10  H19
CONECT      C20    3 C18  C21  C26
CONECT      C22    3 C21  C23  H21
CONECT      CL2    1 C24
CONECT      C26    3 C24  C20  F27
CONECT      F27    1 C26
CONECT      C28    4 C18  C38  C29  N39
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C32  C29  H22
CONECT      CL3    1 C34
CONECT      N39    3 C40  C13  C28
CONECT      C41    4 C40  C42  C43  H24
CONECT      C42    4 C41  C43  H25  H26
CONECT      C43    4 C41  C42  H27  H28
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C33
CONECT      H11    1 C36
CONECT      H12    1 C37
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 O1
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C13
CONECT      H19    1 N17
CONECT      H21    1 C22
CONECT      H22    1 N31
CONECT      H24    1 C41
CONECT      H25    1 C42
CONECT      H26    1 C42
CONECT      H27    1 C43
CONECT      H28    1 C43
END   
HET    6ST             65
HETNAM     6ST 4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl
HETNAM   2 6ST -6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethy
HETNAM   3 6ST l)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydro
HETNAM   4 6ST pyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic a
HETNAM   5 6ST cid
FORMUL      6ST    C30 H26 Cl2 F1 N3 O3

RESIDUE   6SU     26
CONECT      O3     1 S
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   N
CONECT      C7     3 C6   C2   H3
CONECT      C8     4 S    H4   H5   H6
CONECT      S      4 O3   C8   O2   N
CONECT      O2     1 S
CONECT      N      3 C6   S    H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   C
CONECT      C      4 O    H9   H10  H11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N
CONECT      H8     1 C3
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    6SU             26
HETNAM     6SU methyl 3-(methylsulfonylamino)benzoate
FORMUL      6SU    C9 H11 N1 O4 S1

RESIDUE   6SV     38
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   N1   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   H10  H11
CONECT      N1     3 C4   C7   H12
CONECT      C7     3 N1   O1   N2
CONECT      O1     1 C7
CONECT      N2     3 C7   C8   H13
CONECT      C8     4 N2   C9   H14  H15
CONECT      C9     4 C8   C10  O2   H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  O2   H21  H22
CONECT      O2     2 C9   C12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N1
CONECT      H13    1 N2
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
END   
HET    6SV             38
HETNAM     6SV 1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
FORMUL      6SV    C12 H22 N2 O2

RESIDUE   6SW     33
CONECT      P      4 O6   O4   O5   O3
CONECT      C8     3 N3   N2   H1
CONECT      C5     3 N1   N    H2
CONECT      C6     3 N1   C7   C9
CONECT      O6     2 P    H3
CONECT      N1     2 C5   C6
CONECT      C2     4 O3   C3   C1   H4
CONECT      N3     3 C8   C9   H5
CONECT      C4     4 C3   O    N    H6
CONECT      O4     1 P
CONECT      O5     2 P    C
CONECT      C      4 O5   C1   H7   H8
CONECT      O3     2 P    C2
CONECT      C3     4 C2   C4   O2   H9
CONECT      O2     2 C3   H10
CONECT      O      2 C4   C1
CONECT      C1     4 C2   C    O    H11
CONECT      N      3 C5   C4   C7
CONECT      C7     3 C6   N    N2
CONECT      N2     2 C8   C7
CONECT      C9     3 C6   N3   O1
CONECT      O1     1 C9
CONECT      H1     1 C8
CONECT      H2     1 C5
xxCONECT      H3     1 O6
CONECT      H4     1 C2
CONECT      H5     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C3
CONECT      H10    1 O2
CONECT      H11    1 C1
END   
HET    6SW             33
HETSYN     6SW cIMP
HETNAM     6SW Inosine-3',5'-cyclic monophosphate
FORMUL      6SW    C10 H11 N4 O7 P1

RESIDUE   6SX     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H2
CONECT      P      4 O1P  O2P  O3'  O5'
CONECT      O1P    2 P    H3
CONECT      O2P    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C4'  C2'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      O5'    2 P    C5'
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 C2'  O4'  N9   H10
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C1'  C8
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H11
CONECT      N3     2 C2   C4
CONECT      H1     1 C2
CONECT      H2     1 C6
xxCONECT      H3     1 O1P
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C8
END   
HET    6SX             32
HETSYN     6SX cPuMP
HETNAM     6SX Purine riboside-3',5'-cyclic monophosphate
FORMUL      6SX    C10 H11 N4 O6 P1

RESIDUE   6SY     31
CONECT      N1     3 C8   C    H1
CONECT      C2     3 N    C1   H2
CONECT      C4     4 C5   C6   O1   H3
CONECT      C5     4 C4   O2   H4   H5
CONECT      C6     4 C4   C7   O5   H6
CONECT      O2     2 C5   P
CONECT      O4     2 P    H7
CONECT      P      4 O2   O4   O5   O3
CONECT      O7     1 C8
CONECT      C8     3 N1   O7   N
CONECT      C      3 N1   O    C1
CONECT      O      1 C
CONECT      N      3 C2   C8   C3
CONECT      C1     3 C2   C    H8
CONECT      C3     4 N    C7   O1   H9
CONECT      C7     4 C6   C3   O6   H10
CONECT      O6     2 C7   H11
CONECT      O1     2 C4   C3
CONECT      O5     2 C6   P
CONECT      O3     1 P
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H7     1 O4
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C7
CONECT      H11    1 O6
END   
HET    6SY             31
HETSYN     6SY cUMP
HETNAM     6SY Uridine-3',5'-cyclic monophosphate
FORMUL      6SY    C9 H11 N2 O8 P1

RESIDUE   6SZ     34
CONECT      N1     2 C6   C2
CONECT      N2     3 C2   H1   H2
CONECT      C6     3 N1   C5   H3
CONECT      C2     3 N1   N2   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  PA
CONECT      PA     4 O3'  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H9
CONECT      C4'    4 O4'  C3'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 PA   C5'
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
xxCONECT      H9     1 O1A
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
END   
HET    6SZ             34
HETSYN     6SZ 2-NH2-cPuMP
HETNAM     6SZ 2-Aminopurine riboside-3',5'-cyclic monophosphate
FORMUL      6SZ    C10 H12 N5 O6 P1

RESIDUE   6T0     34
CONECT      C9     3 C10  N8   N15
CONECT      C10    3 C9   C11  N12
CONECT      C2     3 C3   C7   H1
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C20  H5   H6   H7
CONECT      C1     4 C20  H8   H9   H10
CONECT      N8     2 C9   C4
CONECT      C11    3 C10  C3   N14
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  N14  H11
CONECT      N14    3 C11  C13  C19
CONECT      N15    3 C9   H12  H13
CONECT      C19    4 N14  C20  H14  H15
CONECT      C20    4 C8   C1   C19  H16
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C13
CONECT      H12    1 N15
CONECT      H13    1 N15
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
END   
HET    6T0             34
HETNAM     6T0 1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
FORMUL      6T0    C14 H16 N4

RESIDUE   6T1     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C8   C5   N1
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  N1   H6
CONECT      C12    3 C9   O1   N2
CONECT      C13    4 C14  N2   H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  N3   H11  H12
CONECT      C16    4 N3   C17  H13  H14
CONECT      C19    4 N3   C18  H15  H16
CONECT      C20    4 C21  C22  O2   H17
CONECT      C21    4 C20  N4   H18  H19
CONECT      C22    4 C20  N4   H20  H21
CONECT      C24    4 C25  C23  H22  H23
CONECT      C27    3 C28  C26  H24
CONECT      C30    3 C29  C25  H25
CONECT      CL2    1 C28
CONECT      C28    3 C27  CL2  C29
CONECT      C26    3 C27  C25  H26
CONECT      C29    3 C30  C28  CL1
CONECT      CL1    1 C29
CONECT      C25    3 C24  C30  C26
CONECT      C23    4 C24  N4   H27  H28
CONECT      N4     3 C21  C22  C23
CONECT      O2     2 C20  C4
CONECT      C4     3 C3   O2   C5
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H30
CONECT      N1     2 C7   C11
CONECT      O1     1 C12
CONECT      N2     3 C12  C13  H31
CONECT      N3     3 C15  C16  C19
CONECT      C18    4 C19  C17  H33  H34
CONECT      C17    4 C16  C18  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C26
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H30    1 C6
CONECT      H31    1 N2
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C17
CONECT      H36    1 C17
END   
HET    6T1             72
HETSYN     6T1 AZ13450370
HETNAM     6T1 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyp
HETNAM   2 6T1 henyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxa
HETNAM   3 6T1 mide
FORMUL      6T1    C30 H34 Cl2 N4 O2

RESIDUE   6T2     62
CONECT      C1     3 N1   N2   H1
CONECT      C2     3 C3   N3   N1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C5     4 O1   C23  H4   H5
CONECT      C6     3 C4   C7   C16
CONECT      C7     3 C6   C11  N3
CONECT      C9     3 C10  N1   C19
CONECT      C10    3 C9   C12  N2
CONECT      C11    3 C7   C14  N4
CONECT      C12    3 C10  C13  H6
CONECT      C13    3 C12  C18  O1
CONECT      C14    3 C11  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C30    4 C40  N4   H9   H10
CONECT      C40    4 C30  C50  H11  H12
CONECT      C50    4 C40  N80  C60  H13
CONECT      N80    3 C50  H14  H15
CONECT      C60    4 C50  C70  H17  H18
CONECT      C70    4 C60  N4   H19  H20
CONECT      N4     3 C11  C30  C70
CONECT      N3     2 C2   C7
CONECT      C16    3 C6   C15  H21
CONECT      N1     3 C1   C2   C9
CONECT      N2     2 C1   C10
CONECT      C19    3 C9   C18  H22
CONECT      C18    3 C13  C19  H23
CONECT      O1     2 C5   C13
CONECT      C23    4 C5   C27  C24  C26
CONECT      C27    4 C23  H24  H25  H26
CONECT      C24    4 C23  O2   H27  H28
CONECT      O2     2 C24  C26
CONECT      C26    4 C23  O2   H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C40
CONECT      H12    1 C40
CONECT      H13    1 C50
CONECT      H14    1 N80
CONECT      H15    1 N80
CONECT      H17    1 C60
CONECT      H18    1 C60
CONECT      H19    1 C70
CONECT      H20    1 C70
CONECT      H21    1 C16
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
END   
HET    6T2             62
HETSYN     6T2 Crenolanib
HETNAM     6T2 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-
HETNAM   2 6T2 1-yl}quinolin-8-yl)piperidin-4-amine
FORMUL      6T2    C26 H29 N5 O2

RESIDUE   6T3     67
CONECT      C2     3 N3   C7   C22
CONECT      O1     2 C18  C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N2   N14
CONECT      N2     2 C4   C6
CONECT      C6     3 N2   C7   H1
CONECT      C7     3 C2   C6   H2
CONECT      N14    3 C4   C15  H3
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  C28
CONECT      C18    3 O1   C17  C19
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C15  C19  H6
CONECT      C22    3 C2   C23  C27
CONECT      C23    3 C22  C24  H7
CONECT      C24    3 C23  C25  H8
CONECT      C25    3 C24  C26  H9
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C22  C26  H10
CONECT      C28    4 C17  O31  H11  H12
CONECT      C29    4 C26  O30  H13  H14
CONECT      O30    2 C29  C35
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  C33  H15  H16
CONECT      C33    3 C32  C34  H17
CONECT      C34    3 C33  C35  H18
CONECT      C35    4 O30  C34  H19  H20
CONECT      C8     4 O1   C9   H21  H22
CONECT      C9     4 C8   N4   H23  H24
CONECT      N4     3 C9   C11  C14
CONECT      C11    4 N4   C12  H26  H27
CONECT      C12    4 C11  C13  H28  H29
CONECT      C13    4 C12  C14  H30  H31
CONECT      C14    4 N4   C13  H32  H33
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 N14
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C13
CONECT      H31    1 C13
CONECT      H32    1 C14
CONECT      H33    1 C14
END   
HET    6T3             67
HETNAM     6T3 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza
HETNAM   2 6T3 -tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26)
HETNAM   3 6T3 ,3,5,8,10,12(27),16,21,23-decaene
FORMUL      6T3    C28 H32 N4 O3

RESIDUE   6T4     18
CONECT      C1     4 C2   H4   H3   H1
CONECT      C2     3 C1   O    N
CONECT      C3     3 N    S    N1
CONECT      C4     3 C5   C6   N1
CONECT      C5     3 C4   S    H6
CONECT      C6     4 C4   H7   H9   H8
CONECT      O      1 C2
CONECT      N      3 C2   C3   H5
CONECT      S      2 C3   C5
CONECT      N1     2 C3   C4
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H9     1 C6
CONECT      H8     1 C6
CONECT      H5     1 N
END   
HET    6T4             18
HETNAM     6T4 ~{N}-(4-methyl-1,3-thiazol-2-yl)ethanamide
FORMUL      6T4    C6 H8 N2 O1 S1

RESIDUE   6T5     34
CONECT      O      1 C3
CONECT      C3     3 O    N1   N
CONECT      N1     3 C3   N2   H1
CONECT      N2     2 N1   C1
CONECT      C1     3 N2   C    C2
CONECT      C      4 C1   H2   H3   H4
CONECT      N      2 C3   C2
CONECT      C2     3 C1   N    N3
CONECT      N3     3 C2   C4   H5
CONECT      C4     3 N3   C9   C5
CONECT      C9     3 C4   C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C10  C6
CONECT      C10    4 C7   C12  C11  H8
CONECT      C12    4 C10  H9   H10  H11
CONECT      C11    4 C10  H12  H13  H14
CONECT      C6     3 C7   C5   H15
CONECT      C5     3 C4   C6   H16
CONECT      H1     1 N1
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 N3
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C6
CONECT      H16    1 C5
END   
HET    6T5             34
HETNAM     6T5 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-tri
HETNAM   2 6T5 azin-3-one
FORMUL      6T5    C13 H16 N4 O1

RESIDUE   6T6     45
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3   N6   C14
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C2   C5   H6
CONECT      N7     3 C5  H71N H72N
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C2   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 N3
CONECT      H6     1 N6
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    6T6             45
HETNAM     6T6 (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dih
HETNAM   2 6T6 ydro-1H-imidazol-4-amine
FORMUL      6T6    C21 H20 N4

RESIDUE   6T7     29
CONECT      C4     3 N    C    H3
CONECT      C5     3 N1   C8   C2
CONECT      C6     3 C7   N2   O
CONECT      N1     2 C5   N2
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C5   C7   H5
CONECT      N2     3 C6   N1   C9
CONECT      C9     4 N2   C10  H7   H6
CONECT      C10    4 C9   C11  H9   H8
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  H10
CONECT      O      1 C6
CONECT      C2     3 C5   C1   C3
CONECT      C1     3 C2   C    H1
CONECT      C3     3 C2   N    H2
CONECT      N      2 C4   C3
CONECT      C      3 C4   C1   H
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H7     1 C9
CONECT      H6     1 C9
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H10    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H      1 C
END   
HET    6T7             29
HETNAM     6T7 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propan
HETNAM   2 6T7 oic acid
FORMUL      6T7    C12 H11 N3 O3

RESIDUE   6T8     72
CONECT      O24    1 C22
CONECT      C22    3 O24  C25  N21
CONECT      C25    3 C22  C30  C26
CONECT      C30    3 C25  C29  H1
CONECT      C29    3 C30  C28  H2
CONECT      C28    3 C29  C27  H3
CONECT      C27    3 C28  C26  H4
CONECT      C26    3 C25  C27  H5
CONECT      N21    3 C22  C18  H6
CONECT      C18    4 N21  C20  C17  H7
CONECT      C20    4 C18  C31  H8   H9
CONECT      C31    3 C20  C36  C32
CONECT      C36    3 C31  C35  H10
CONECT      C35    3 C36  C34  H11
CONECT      C34    3 C35  C37  C33
CONECT      C37    4 C34  N38  H12  H13
CONECT      N38    3 C37  H14  H15
CONECT      C33    3 C34  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C17    3 C18  O19  N2
CONECT      O19    1 C17
CONECT      N2     3 C17  C1   H19
CONECT      C1     4 N2   B4   C3   H20
CONECT      B4     3 C1   O1   O3
CONECT      O1     2 B4   C4
CONECT      O3     2 B4   C2
CONECT      C3     4 C1   C11  H21  H22
CONECT      C11    4 C3   C12  H23  H24
CONECT      C12    4 C11  N13  H25  H26
CONECT      N13    3 C12  C14  H27
CONECT      C14    3 N13  N15  N16
CONECT      N15    3 C14  H28  H29
CONECT      N16    2 C14  H30
CONECT      C2     4 O3   C5   H31  H32
CONECT      C4     4 O1   C5   H33  H34
CONECT      C5     4 C2   C4   O2   H35
CONECT      O2     2 C5   H36
CONECT      H1     1 C30
CONECT      H2     1 C29
CONECT      H3     1 C28
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 N21
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C36
CONECT      H11    1 C35
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 N38
CONECT      H15    1 N38
CONECT      H17    1 C33
CONECT      H18    1 C32
CONECT      H19    1 N2
CONECT      H20    1 C1
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 N13
CONECT      H28    1 N15
CONECT      H29    1 N15
CONECT      H30    1 N16
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C4
CONECT      H34    1 C4
CONECT      H35    1 C5
CONECT      H36    1 O2
END   
HET    6T8             72
HETNAM     6T8 N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-
HETNAM   2 6T8 (5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopr
HETNAM   3 6T8 opan-2-yl)benzamide
FORMUL      6T8    C25 H35 B1 N6 O5

RESIDUE   6T9     48
CONECT      C1     4 C2   O3  H11C H12C
CONECT      C2     4 C1   C6   F26  F27
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4  H141 H142
CONECT      C15    4 C6  H151 H152 H153
CONECT      N16    3 C9   C17  H16
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      O25    2 C22  C28
CONECT      F26    1 C2
CONECT      F27    1 C2
CONECT      C28    4 O25  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H16    1 N16
CONECT      H11    1 C11
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    6T9             48
HETNAM     6T9 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5
HETNAM   2 6T9 -difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-f
HETNAM   3 6T9 luoro-phenyl]-amide
FORMUL      6T9    C19 H19 F3 N4 O3

RESIDUE   6TA     58
CONECT      C4     4 C2   H1   H2   H3
CONECT      C6     3 O5   O7   N8
CONECT      C10    4 C9   C11  H4   H5
CONECT      C13    4 N8   C12  H6   H7
CONECT      C15    4 C11  C14  C16  H8
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  N25  H11
CONECT      C26    3 N25  C27  H12
CONECT      C28    4 N20  C27  H13  H14
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     4 C4   C1   C3   O5
CONECT      C3     4 C2   H18  H19  H20
CONECT      O5     2 C6   C2
CONECT      O7     1 C6
CONECT      N8     3 C6   C13  C9
CONECT      C9     4 C10  N8   H21  H22
CONECT      C11    4 C10  C15  C12  C14
CONECT      C12    4 C13  C11  H23  H24
CONECT      C14    4 C15  C11  H25  H26
CONECT      C16    4 C15  N17  H27  H28
CONECT      N17    3 C16  C18  H29
CONECT      C18    3 N17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C28  C18
CONECT      C23    3 C22  C24  H30
CONECT      N25    2 C24  C26
CONECT      C27    3 C22  C26  C28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 N17
CONECT      H30    1 C23
END   
HET    6TA             58
HETNAM     6TA ~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyri
HETNAM   2 6TA din-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-c
HETNAM   3 6TA arboxylate
FORMUL      6TA    C21 H30 N4 O3

RESIDUE   6TB     80
CONECT      C10    3 C13  C09  O11
CONECT      C13    3 C10  N14  C35
CONECT      C15    4 N14 H151 H153 H152
CONECT      C20    4 C21  C24  N19 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C24    4 C20  C23 H242 H241
CONECT      C26    4 C25  C27 H262 H261
CONECT      C28    3 C25  N29  O31
CONECT      C01    4 N02 H011 H013 H012
CONECT      N02    3 C01  C03  C39
CONECT      C03    4 N02  C04 H032 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  N06  C38 H051
CONECT      N06    3 C05  C07 H061
CONECT      C07    3 N06  C08  O37
CONECT      C08    3 C07  C09  C36
CONECT      C09    3 C10  C08 H091
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H122 H123 H121
CONECT      N14    3 C13  C15  C16
CONECT      C16    3 N14  N17  N34
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  C32
CONECT      N19    3 C20  C18  C25
CONECT      C23    4 C22  C24 H232 H231
CONECT      C25    4 C26  C28  N19 H251
CONECT      C27    4 C26 H273 H271 H272
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29 H302 H303 H301
CONECT      O31    1 C28
CONECT      C32    3 C18  N29  C33
CONECT      C33    3 C32  N34 H331
CONECT      N34    2 C16  C33
CONECT      C35    3 C13  C36 H351
CONECT      C36    3 C08  C35 H361
CONECT      O37    1 C07
CONECT      C38    4 C05  C39 H381 H382
CONECT      C39    4 N02  C38 H391 H392
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H061    1 N06
CONECT     H091    1 C09
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    6TB             80
HETSYN     6TB (R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-te
HETSYN   2 6TB trahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-met
HETSYN   3 6TB hylpiperidin-4-yl)benzamide
HETNAM     6TB 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylid
HETNAM   2 6TB ene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(
HETNAM   3 6TB 1-methylpiperidin-4-yl)benzamide
FORMUL      6TB    C29 H41 N7 O3

RESIDUE   6TC     72
CONECT      C26    3 C25  C27  H1
CONECT      C25    3 C26  C24  H2
CONECT      C27    3 C26  C28  H3
CONECT      C31    3 C32  C30  H4
CONECT      C24    3 C25  C23  H5
CONECT      C28    3 C27  C23  H6
CONECT      C7     3 C6   C8   H7
CONECT      C39    3 C40  C8   H8
CONECT      C6     3 C7   C5   H9
CONECT      C40    3 C39  C5   H10
CONECT      C32    3 C31  C33  H11
CONECT      C36    3 C35  C37  H12
CONECT      C38    3 C37  C30  H13
CONECT      C19    3 C18  N20  H14
CONECT      C35    3 C36  S34  H15
CONECT      C37    3 C36  C38  C33
CONECT      C30    3 C31  C38  C29
CONECT      C18    3 C19  C29  C16
CONECT      C23    3 C24  C28  C22
CONECT      C8     3 C7   C39  C9
CONECT      C5     3 C6   C40  O4
CONECT      C33    3 C32  C37  S34
CONECT      C29    3 C30  C18  N21
CONECT      C16    3 C18  N10  O17
CONECT      C13    3 C12  N14  O15
CONECT      C1     4 C2   H16  H17  H18
CONECT      C3     4 C2   H19  H20  H21
CONECT      C22    4 C23  N21  H22  H23
CONECT      C9     4 C8   N10  H24  H25
CONECT      C12    4 C13  C11  H26  H27
CONECT      C11    4 C12  N10  H28  H29
CONECT      C2     4 C1   C3   O4   H30
CONECT      N20    2 C19  N21
CONECT      N21    3 C29  C22  N20
CONECT      N14    3 C13  H31  H32
CONECT      N10    3 C16  C9   C11
CONECT      O17    1 C16
CONECT      O15    1 C13
CONECT      O4     2 C5   C2
CONECT      S34    2 C35  C33
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C31
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C7
CONECT      H8     1 C39
CONECT      H9     1 C6
CONECT      H10    1 C40
CONECT      H11    1 C32
CONECT      H12    1 C36
CONECT      H13    1 C38
CONECT      H14    1 C19
CONECT      H15    1 C35
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C2
CONECT      H31    1 N14
CONECT      H32    1 N14
END   
HET    6TC             72
HETNAM     6TC ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothioph
HETNAM   2 6TC en-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl
HETNAM   3 6TC )methyl]pyrazole-4-carboxamide
FORMUL      6TC    C32 H32 N4 O3 S1

RESIDUE   6TD     41
CONECT      CAA    4 OAP  H1   H2   H3
CONECT      OAP    2 CAA  CAS
CONECT      CAS    3 OAP  CAG  CAF
CONECT      CAG    3 CAS  CAE  H4
CONECT      CAE    3 CAG  CAR  H5
CONECT      CAF    3 CAS  CAD  H6
CONECT      CAD    3 CAF  CAR  H7
CONECT      CAR    3 CAE  CAD  CAK
CONECT      CAK    4 CAR  CAU  H8   H9
CONECT      CAU    3 CAK  NAL  NAZ
CONECT      NAL    2 CAU  NAM
CONECT      NAM    2 NAL  CAY
CONECT      CAY    3 NAM  SAQ  NAZ
CONECT      SAQ    2 CAY  CAV
CONECT      NAZ    3 CAU  CAY  NAN
CONECT      NAN    2 NAZ  CAV
CONECT      CAV    3 SAQ  NAN  CAT
CONECT      CAT    3 CAV  CAJ  NAO
CONECT      CAJ    3 CAT  CAW  H10
CONECT      CAW    3 CAJ  CAH  CAX
CONECT      CAH    3 CAW  CAB  H11
CONECT      CAB    3 CAH  CAC  H12
CONECT      CAC    3 CAB  CAI  H13
CONECT      CAI    3 CAC  CAX  H14
CONECT      CAX    3 CAW  CAI  NAO
CONECT      NAO    3 CAT  CAX  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAD
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAI
CONECT      H15    1 NAO
END   
HET    6TD             41
HETSYN     6TD 6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3
HETSYN   2 6TD ,4-b][1,3,4]thiadiazole
HETNAM     6TD 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thia
HETNAM   2 6TD diazol-6-yl]-1H-indole
FORMUL      6TD    C19 H15 N5 O1 S1

RESIDUE   6TE     37
CONECT      N3     2 C7   C8
CONECT      C4     4 N2   C3   C5   H2
CONECT      N2     3 C4   S1   H11
CONECT      C7     3 N3   N1   C10
CONECT      C6     4 S1   H12  H13  H14
CONECT      C9     3 N5   N4   C10
CONECT      C8     3 N3   N4   H15
CONECT      N5     3 C9   C12  H3
CONECT      C1     4 N1   H4   H5   H6
CONECT      N1     3 C7   C1   C2
CONECT      C2     4 N1   C3   C5   H1
CONECT      C3     4 C4   C2   H7   H8
CONECT      C5     4 C4   C2   H9   H10
CONECT      S1     4 N2   C6   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N4     2 C9   C8
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 N5   C11  H17
CONECT      H2     1 C4
CONECT      H11    1 N2
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H3     1 N5
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H1     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H16    1 C11
CONECT      H17    1 C12
END   
HET    6TE             37
HETNAM     6TE ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amin
HETNAM   2 6TE o]cyclobutyl]methanesulfonamide
FORMUL      6TE    C12 H17 N5 O2 S1

RESIDUE   6TF     62
CONECT      C4     3 C1   C11  H1
CONECT      C5     3 C2   C12  H2
CONECT      C6     3 C3   C12  H3
CONECT      C7     3 C9   C11  H4
CONECT      C8     3 C1   C9   C19
CONECT      C10    3 C22  C2   C3
CONECT      C13    3 C19  N26  O30
CONECT      C15    3 C23  N29  O32
CONECT      C17    4 C9   C18  H5   H23
CONECT      C20    4 C24  H6   H7   H8
CONECT      C21    4 N28  H9   H10  H11
CONECT      C22    4 C10  N29  H12  H13
CONECT      C24    4 C20  C25  N29  H14
CONECT      C1     3 C4   C8   H15
CONECT      C2     3 C5   C10  H16
CONECT      C3     3 C6   C10  H17
CONECT      C9     3 C7   C8   C17
CONECT      C11    3 C4   C7   N27
CONECT      C12    3 C5   C6   F35
CONECT      C14    3 N26  O31  O34
CONECT      C16    3 N27  N28  O33
CONECT      C18    4 C17  C19  H18  H24
CONECT      C19    4 C8   C13  C18  O34
CONECT      C23    4 C15  N26  H19  H20
CONECT      C25    4 C24  F36  F37  F38
CONECT      N26    3 C13  C14  C23
CONECT      N27    3 C11  C16  H21
CONECT      N28    3 C21  C16  H22
CONECT      N29    3 C15  C22  C24
CONECT      O30    1 C13
CONECT      O31    1 C14
CONECT      O32    1 C15
CONECT      O33    1 C16
CONECT      O34    2 C14  C19
CONECT      F35    1 C12
CONECT      F36    1 C25
CONECT      F37    1 C25
CONECT      F38    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N27
CONECT      H22    1 N28
CONECT      H23    1 C17
CONECT      H24    1 C18
END   
HET    6TF             62
HETSYN     6TF N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-diox
HETSYN   2 6TF o-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((
HETSYN   3 6TF S)-1,1,1-trifluoropropan-2-yl)acetamide
HETNAM     6TF N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)
HETNAM   2 6TF amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1
HETNAM   3 6TF ,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-y
HETNAM   4 6TF l]acetamide
FORMUL      6TF    C25 H24 F4 N4 O5

RESIDUE   6TG     52
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8  H91C H92C H93C
CONECT      C10    4 C6  H101 H102 H103
CONECT      C11    4 C4   N12  N15  C18
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C17
CONECT      C14    3 C13  N15  N16
CONECT      N15    2 C11  C14
CONECT      N16    3 C14 H161 H162
CONECT      C17    4 C13 H171 H172 H173
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  H27
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H29
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H27    1 C27
END   
HET    6TG             52
HETNAM     6TG (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyr
HETNAM   2 6TG imidin-5-ylphenyl)-2H-imidazol-4-amine
FORMUL      6TG    C23 H23 N5 O1

RESIDUE   6TH     61
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      N1     3 C8   C9   C12
CONECT      C7     4 C6   C2   H7   H8
CONECT      C8     3 N1   O2   C
CONECT      N2     3 C13  C14  H9
CONECT      C9     4 N1   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 N1   C11  C13  H16
CONECT      C13    3 N2   C12  O1
CONECT      C14    4 N2   C15  H17  H18
CONECT      C15    3 C14  C20  C16
CONECT      O2     1 C8
CONECT      C      4 C8   C1   N    H19
CONECT      C1     4 C    C2   H20  H21
CONECT      C2     4 C7   C1   C3   H22
CONECT      C3     4 C4   C2   H23  H24
CONECT      N      3 C    H25  H26
CONECT      O1     1 C13
CONECT      C20    3 C15  C21  C19
CONECT      C21    4 C20  O    H28  H29
CONECT      O      2 C21  H30
CONECT      C19    3 C20  C18  H31
CONECT      C18    3 C19  C17  H32
CONECT      C17    3 C18  CL   C16
CONECT      CL     1 C17
CONECT      C16    3 C15  C17  H33
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 N
CONECT      H26    1 N
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 O
CONECT      H31    1 C19
CONECT      H32    1 C18
CONECT      H33    1 C16
END   
HET    6TH             61
HETNAM     6TH (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N
HETNAM   2 6TH }-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolid
HETNAM   3 6TH ine-2-carboxamide
FORMUL      6TH    C22 H32 Cl1 N3 O3

RESIDUE   6TI     60
CONECT      N      3 CA   CD   CAA
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    NAH
CONECT      O      1 C
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H5
CONECT      CD     4 N    CG   H6   H7
CONECT      CAA    3 N    CAT  OAS
CONECT      CAI    3 CAJ  CAN  NAH
CONECT      CAJ    3 CAI  CAK  H8
CONECT      CAK    3 CAJ  CAL  H9
CONECT      CAL    3 CAK  CAM  H10
CONECT      CAM    3 CAL  CAN  NAQ
CONECT      CAN    3 CAI  CAM  CAO
CONECT      CAO    3 CAN  NAP  H11
CONECT      CAT    4 CAA  CAU  CBC  CBF
CONECT      CAU    3 CAT  CAV  CAZ
CONECT      CAV    3 CAU  CAW  H12
CONECT      CAW    3 CAV  CAX  H13
CONECT      CAX    3 CAW  CAY  OBA
CONECT      CAY    3 CAX  CAZ  H14
CONECT      CAZ    3 CAU  CAY  H15
CONECT      CBB    4 OBA  H16  H17  H18
CONECT      CBC    4 CAT  CBD  H19  H20
CONECT      CBD    4 CBC  CBE  H21  H22
CONECT      CBE    4 CBD  CBF  H23  H24
CONECT      CBF    4 CAT  CBE  H25  H26
CONECT      NAH    3 C    CAI  H27
CONECT      NAP    2 CAO  NAQ
CONECT      NAQ    3 CAM  NAP  H28
CONECT      OAS    1 CAA
CONECT      OBA    2 CAX  CBB
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CD
CONECT      H7     1 CD
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAO
CONECT      H12    1 CAV
CONECT      H13    1 CAW
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CBF
CONECT      H26    1 CBF
CONECT      H27    1 NAH
CONECT      H28    1 NAQ
END   
HET    6TI             60
HETNAM     6TI (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopen
HETNAM   2 6TI tyl]carbonyl-pyrrolidine-2-carboxamide
FORMUL      6TI    C25 H28 N4 O3

RESIDUE   6TJ     30
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C13
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C13
CONECT      C09    4 C08  N10  H5   H6
CONECT      N10    3 C09  C11  C14
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C04  C08  C11
CONECT      C14    3 N10  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  H11
CONECT      H1     1 O01
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
END   
HET    6TJ             30
HETNAM     6TJ 3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic a
HETNAM   2 6TJ cid
FORMUL      6TJ    C15 H11 N1 O3

RESIDUE   6TL     80
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      N6     3 C30  C33  C29
CONECT      C7     3 C8   C9   C5
CONECT      C8     3 C7   N1   H5
CONECT      C9     4 C7   C10  H6   H7
CONECT      C10    4 C9   N2   H8   H9
CONECT      C11    4 C12  N2   H10  H11
CONECT      C12    4 C11  N3   H12  H13
CONECT      C13    4 C14  N3   H14  H15
CONECT      C14    4 C13  N2   H16  H17
CONECT      C15    3 C16  C20  N3
CONECT      C16    3 C15  C17  H18
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  H20
CONECT      C24    3 C23  N4   H21
CONECT      C27    4 N5   C28  H22  H23
CONECT      C30    4 N6   C31  H24  H25
CONECT      C31    4 C30  C32  H26  H27
CONECT      C32    4 C31  C33  H28  H29
CONECT      C33    4 N6   C32  H30  H31
CONECT      O      1 C26
CONECT      C26    3 O    N5   C23
CONECT      N5     3 C27  C26  H32
CONECT      C28    4 C27  C29  H33  H34
CONECT      C29    4 N6   C28  H35  H36
CONECT      C23    3 C22  C24  C26
CONECT      N4     2 C24  C25
CONECT      C25    3 C21  N4   H37
CONECT      C18    3 C19  C17  H38
CONECT      C17    3 C16  C18  H39
CONECT      N3     3 C12  C13  C15
CONECT      N2     3 C10  C11  C14
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C1   C5   H41
CONECT      N1     3 C8   C4   H42
CONECT      C4     3 C3   C5   N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 N5
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C25
CONECT      H38    1 C18
CONECT      H39    1 C17
CONECT      H41    1 C6
CONECT      H42    1 N1
END   
HET    6TL             80
HETSYN     6TL AZ506
HETNAM     6TL 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]pheny
HETNAM   2 6TL l]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
FORMUL      6TL    C33 H40 N6 O1

RESIDUE   6TM     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C8   C5   N15
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  N12  H5
CONECT      C14    3 C10  N15  N13
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H6
CONECT      C19    4 N18  C20  H7   H8
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    4 C20  N22  H11  H12
CONECT      C24    4 C25  C23  H13  H14
CONECT      C31    4 C32  N30  H15  H16
CONECT      C32    4 C31  N27  H17  H18
CONECT      C33    4 C34  N30  H19  H20
CONECT      C34    4 C33  C35  H21  H22
CONECT      C35    3 C34  C36  C40
CONECT      C6     3 C1   C5   H23
CONECT      C36    3 C35  C37  H24
CONECT      C37    3 C36  C38  H25
CONECT      C40    3 C35  C39  H26
CONECT      C5     3 C7   C6   C4
CONECT      C4     3 C3   C5   N27
CONECT      C38    3 C37  C39  CL1
CONECT      C39    3 C40  C38  CL2
CONECT      C25    4 C24  C26  H27  H28
CONECT      C23    4 C24  N22  H29  H30
CONECT      C26    4 C25  N22  H31  H32
CONECT      C28    4 C29  N27  H33  H34
CONECT      C29    4 C28  N30  H35  H36
CONECT      N12    3 C11  N13  H37
CONECT      N15    2 C7   C14
CONECT      N13    2 C14  N12
CONECT      N27    3 C32  C4   C28
CONECT      N22    3 C21  C23  C26
CONECT      N30    3 C31  C33  C29
CONECT      CL1    1 C38
CONECT      CL2    1 C39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 N18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C6
CONECT      H24    1 C36
CONECT      H25    1 C37
CONECT      H26    1 C40
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 N12
END   
HET    6TM             79
HETSYN     6TM AZ931
HETNAM     6TM 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phe
HETNAM   2 6TM nyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-
HETNAM   3 6TM b]pyridine-4-carboxamide
FORMUL      6TM    C32 H37 Cl2 N7 O1

RESIDUE   6TN     49
CONECT      C10    3 N09  O11  C12
CONECT      C13    3 C12  C14  H1
CONECT      C15    4 C17  C14  C16  H2
CONECT      C17    4 C15  H3   H4   H5
CONECT      C20    3 C21  C18  H6
CONECT      C21    3 C20  C12  O22
CONECT      C24    4 C23  C25  H7   H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  O03  H12  H13
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  N05  N26
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  H14
CONECT      C07    3 C06  C08  C25
CONECT      C08    4 C07  N09  H15  H16
CONECT      N09    3 C10  C08  C23
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C21
CONECT      C14    3 C13  C15  C18
CONECT      C16    4 C15  H17  H18  H19
CONECT      C18    3 C20  C14  O19
CONECT      O19    2 C18  H20
CONECT      O22    2 C21  H21
CONECT      C23    4 C24  N09  H22  H23
CONECT      C25    3 C24  C07  N26
CONECT      N26    2 C04  C25
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 O19
CONECT      H21    1 O22
CONECT      H22    1 C23
CONECT      H23    1 C23
END   
HET    6TN             49
HETNAM     6TN [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-
HETNAM   2 6TN dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone
FORMUL      6TN    C19 H23 N3 O4

RESIDUE   6TO     39
CONECT      C10    4 C15  C11  O05  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    4 C10  C14  H4   H5
CONECT      C01    3 C02  C06  O01
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C01  C05  H9
CONECT      O01    2 C01  H10
CONECT      C07    3 C04  C08  H11
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C08  O02  O03
CONECT      O02    1 C09
CONECT      O03    2 C09  C12
CONECT      C11    4 C10  C12  O04  H13
CONECT      C12    4 C13  O03  C11  H14
CONECT      C14    3 C13  C15  C16
CONECT      O04    2 C11  H16
CONECT      O05    2 C10  H17
CONECT      C16    3 C14  O06  O07
CONECT      O06    1 C16
CONECT      O07    2 C16  H18
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 O01
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H16    1 O04
CONECT      H17    1 O05
CONECT      H18    1 O07
END   
HET    6TO             39
HETNAM     6TO (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2
HETNAM   2 6TO -enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic ac
HETNAM   3 6TO id
FORMUL      6TO    C16 H16 O7

RESIDUE   6TP     50
CONECT      C1     4 C3   C4   N4   C6
CONECT      N1     2 C10  C13
CONECT      O1     1 S2
CONECT      S1     2 C9   C14
CONECT      C2     3 C16  C17  H2
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C12
CONECT      S2     4 O1   O3   N4   C18
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      N3     3 C12  C15  HN3
CONECT      O3     1 S2
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     3 C1   S2   HN4
CONECT      C5     3 C18  C19  H5
CONECT      C6     4 C1   H6   H6A  H6B
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 S1   C8   C11
CONECT      C10    3 N1   N2   C8
CONECT      C11    3 C9   C12  C13
CONECT      C12    3 O2   N3   C11
CONECT      C13    3 N1   C11  H13
CONECT      C14    3 S1   C7   C16
CONECT      C15    4 N3   H15 H15A H15B
CONECT      C16    3 C2   C14  C19
CONECT      C17    3 C2   C18  H17
CONECT      C18    3 S2   C5   C17
CONECT      C19    3 C5   C16  H19
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    6TP             50
HETNAM     6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthien
HETNAM   2 6TP o[3,2-c]pyridine-7-carboxamide
FORMUL      6TP    C19 H22 N4 O3 S2

RESIDUE   6TS     76
CONECT      C2     3 C3   C31  CL1
CONECT      C3     3 C2   N4   H44
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N30  N6
CONECT      C7     3 C8   N6   C29
CONECT      C8     3 C7   C9   H46
CONECT      C11    3 C12  N10  C29
CONECT      C12    2 C11  C13
CONECT      C13    2 C12  C14
CONECT      C14    4 C13  C15  H49  H48
CONECT      C15    4 C14  N16  H50  H51
CONECT      C22    4 C23  C20  H53  H54
CONECT      C23    4 C22  C24  H56  H55
CONECT      C24    4 C23  C25  H58  H57
CONECT      C25    3 C24  C26  H59
CONECT      C26    3 C25  C27  H60
CONECT      C27    4 C26  C28  H61  H62
CONECT      C28    4 C27  C20  H64  H63
CONECT      C31    3 C2   N32  N30
CONECT      N32    3 C31  C33  H66
CONECT      C35    3 C36  C34  H68
CONECT      C36    3 C35  C37  H69
CONECT      C37    3 C36  C38  H70
CONECT      C38    3 C37  N39  C33
CONECT      C40    3 O41  C42  N39
CONECT      O41    1 C40
CONECT      C42    4 C40  C43  H72  H75
CONECT      C43    4 C42  H74  H73  H1
CONECT      N39    3 C38  C40  H71
CONECT      C34    3 C35  C33  H67
CONECT      C33    3 N32  C38  C34
CONECT      N30    2 C5   C31
CONECT      N6     3 C5   C7   H45
CONECT      C9     3 C8   N10  H47
CONECT      N10    2 C11  C9
CONECT      N16    3 C15  C17  H52
CONECT      C17    3 N16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      C20    4 C22  C28  O19  H21
CONECT      C29    3 C7   C11  H65
CONECT      CL1    1 C2
CONECT      H44    1 C3
CONECT      H46    1 C8
CONECT      H49    1 C14
CONECT      H48    1 C14
CONECT      H50    1 C15
CONECT      H51    1 C15
CONECT      H53    1 C22
CONECT      H54    1 C22
CONECT      H56    1 C23
CONECT      H55    1 C23
CONECT      H58    1 C24
CONECT      H57    1 C24
CONECT      H59    1 C25
CONECT      H60    1 C26
CONECT      H61    1 C27
CONECT      H62    1 C27
CONECT      H64    1 C28
CONECT      H63    1 C28
CONECT      H66    1 N32
CONECT      H68    1 C35
CONECT      H69    1 C36
CONECT      H70    1 C37
CONECT      H72    1 C42
CONECT      H75    1 C42
CONECT      H74    1 C43
CONECT      H73    1 C43
CONECT      H1     1 C43
CONECT      H71    1 N39
CONECT      H67    1 C34
CONECT      H45    1 N6
CONECT      H47    1 C9
CONECT      H52    1 N16
CONECT      H21    1 C20
CONECT      H65    1 C29
END   
HET    6TS             76
HETNAM     6TS [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chlor
HETNAM   2 6TS anyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]
HETNAM   3 6TS amino]pyridin-2-yl]but-3-ynyl]carbamate
FORMUL      6TS    C31 H34 Cl1 N7 O3

RESIDUE   6TT     50
CONECT      C1     4 O2   H33  H34  H32
CONECT      C3     3 C31  C4   O2
CONECT      C6     3 C7   N5   H36
CONECT      C7     3 C6   C31  N8
CONECT      C11    3 C12  N10  H38
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C12  N14  N26
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H40
CONECT      C19    3 C20  C18  H43
CONECT      C22    3 C24  O23  N21
CONECT      C24    4 C22  C25  H45  H49
CONECT      C25    4 C24  H47  H46  H1
CONECT      C27    4 C12  F28  F29  F30
CONECT      C31    3 C3   C7   H48
CONECT      O23    1 C22
CONECT      N21    3 C22  C20  H44
CONECT      C20    3 C15  C19  N21
CONECT      C18    3 C19  C17  H42
CONECT      C17    3 C16  C18  H41
CONECT      N14    3 C13  C15  H39
CONECT      N26    2 C13  C9
CONECT      C9     3 N26  N8   N10
CONECT      N8     3 C7   C9   H37
CONECT      N5     2 C6   C4
CONECT      C4     3 C3   N5   H35
CONECT      O2     2 C1   C3
CONECT      N10    2 C11  C9
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H32    1 C1
CONECT      H36    1 C6
CONECT      H38    1 C11
CONECT      H40    1 C16
CONECT      H43    1 C19
CONECT      H45    1 C24
CONECT      H49    1 C24
CONECT      H47    1 C25
CONECT      H46    1 C25
CONECT      H1     1 C25
CONECT      H48    1 C31
CONECT      H44    1 N21
CONECT      H42    1 C18
CONECT      H41    1 C17
CONECT      H39    1 N14
CONECT      H37    1 N8
CONECT      H35    1 C4
END   
HET    6TT             50
HETNAM     6TT ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoro
HETNAM   2 6TT methyl)pyrimidin-4-yl]amino]phenyl]propanamide
FORMUL      6TT    C20 H19 F3 N6 O2

RESIDUE   6TU     41
CONECT      C10    3 C05  O11  N12
CONECT      C13    4 C04  N12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C22  N12  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H4
CONECT      C24    4 O23  H5   H6   H7
CONECT      C19    3 C20  C18  H8
CONECT      C01    3 C02  C06  H9
CONECT      C02    3 C01  C03  H10
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C13  C03  C05
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H12
CONECT      O09    1 C07
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C17
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    3 C15  H15  H16
CONECT      C18    3 C17  C19  H17
CONECT      O23    2 C21  C24
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C19
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 O08
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
END   
HET    6TU             41
HETNAM     6TU (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-en
HETNAM   2 6TU yl-1~{H}-isoindole-4-carboxylic acid
FORMUL      6TU    C19 H17 N1 O4

RESIDUE   6TV     39
CONECT      C10    3 C11  C5   C9
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  N2   H2
CONECT      C13    3 N2   C9   H3
CONECT      O1     1 S
CONECT      S      4 O1   O    N1   C5
CONECT      O      1 S
CONECT      N1     3 S    C4   H4
CONECT      C4     4 N1   C3   H5   H6
CONECT      C3     4 C4   N    H7   H8
CONECT      N      3 C3   C2   H9
CONECT      C2     4 N    C1   H11  H12
CONECT      C1     4 C2   C    H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      C5     3 C10  S    C6
CONECT      N2     2 C12  C13
CONECT      C9     3 C10  C13  C8
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C8   C6   H19
CONECT      C6     3 C5   C7   H20
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C8
CONECT      H19    1 C7
CONECT      H20    1 C6
END   
HET    6TV             39
HETNAM     6TV ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
FORMUL      6TV    C14 H19 N3 O2 S1

RESIDUE   6TW     59
CONECT      C2     3 N1   N2   N3
CONECT      C1'    4 C2'  O4'  N9   H1
CONECT      C2'    4 C1'  C3'  H2   H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4'    4 C3'  O4'  C5'  H5
CONECT      O3'    2 C3'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      C10    3 C11  C19  C9
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C3   N22
CONECT      C16    3 C17  C9   H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C10  C18  H13
CONECT      C23    3 C24  N22  O25
CONECT      C24    4 C23  H14  H15  H16
CONECT      C3     3 C12  C7   N2
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C7     3 C3   C9   H17
CONECT      C8     3 N7   N9   H18
CONECT      C9     3 C10  C16  C7
CONECT      N1     3 C2   C6   H19
CONECT      N2     3 C2   C3   H20
CONECT      N22    3 C12  C23  H21
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O25    1 C23
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      OP1    2 P    H22
CONECT      OP2    2 P    H23
CONECT      P      3 O5'  OP1  OP2
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 O3'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C11
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 N1
CONECT      H20    1 N2
CONECT      H21    1 N22
xxCONECT      H22    1 OP1
xxCONECT      H23    1 OP2
END   
HET    6TW             59
HETNAM     6TW [(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)
HETNAM   2 6TW amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxo
HETNAM   3 6TW lan-2-yl]methyl dihydrogen phosphite
FORMUL      6TW    C22 H23 N6 O7 P1

RESIDUE   6TX     40
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   N    H3   H4
CONECT      C3     4 C4   N    H5   H6
CONECT      C4     4 C3   N1   H7   H8
CONECT      C5     3 C6   C10  S
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   C11
CONECT      C12    3 C11  N2   H12
CONECT      C13    3 C9   N2   H13
CONECT      O1     1 S
CONECT      S      4 C5   O1   O    N
CONECT      O      1 S
CONECT      N      3 C2   C3   S
CONECT      N1     4 C4   H14  H15  H16
CONECT      C      4 C1   H17  H18  H19
CONECT      C11    3 C10  C12  H20
CONECT      N2     2 C12  C13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C11
CONECT      H16    1 N1
END   
HET    6TX             40
HETNAM     6TX 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
FORMUL      6TX    C14 H20 N3 O2 S1 1+

RESIDUE   6TY     37
CONECT      C2     4 N    C1   H1   H2
CONECT      C5     3 C10  S    C6
CONECT      N      3 C2   C3   H3
CONECT      C8     3 C9   C7   H5
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  N2   H7
CONECT      C13    3 C9   N2   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      O      1 S
CONECT      O1     1 S
CONECT      S      4 C5   O    O1   N1
CONECT      N1     3 S    C4   C1
CONECT      C4     4 N1   C3   H12  H13
CONECT      C3     4 N    C4   H14  H15
CONECT      C1     4 C2   C    N1   H16
CONECT      N2     2 C12  C13
CONECT      C7     3 C8   C6   H17
CONECT      C6     3 C5   C7   H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C1
CONECT      H17    1 C7
CONECT      H18    1 C6
END   
HET    6TY             37
HETNAM     6TY 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
FORMUL      6TY    C14 H17 N3 O2 S1

RESIDUE   6TZ     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H6
CONECT      F7     1 C5
CONECT      C8     3 C3   C9   N12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C10  N12 HN11
CONECT      N12    2 C8   N11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
END   
HET    6TZ             19
HETNAM     6TZ 3-(3-fluorophenyl)-1H-pyrazole
FORMUL      6TZ    C9 H7 F1 N2

RESIDUE   6U0     50
CONECT      OP3    2 P    H1
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P    H2
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  C14  H10
CONECT      C14    3 C1'  C15  N30
CONECT      C15    3 C14  N16  H11
CONECT      N16    3 C15  C17  N29
CONECT      C17    4 N16  C18  H12  H13
CONECT      C18    3 C17  C19  N28
CONECT      C19    3 C18  N20  H14
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N28
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C22  C26  H20
CONECT      N28    3 C18  C21  H21
CONECT      N29    2 N16  N30
CONECT      N30    2 C14  N29
xxCONECT      H1     1 OP3
xxCONECT      H2     1 OP1
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 N28
END   
HET    6U0             50
HETNAM     6U0 [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-p
HETNAM   2 6U0 henyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]ox
HETNAM   3 6U0 olan-2-yl]methyl dihydrogen phosphate
FORMUL      6U0    C17 H20 N5 O7 P1

RESIDUE   6U1     46
CONECT      C1     4 S2   H1   H2   H3
CONECT      C6     3 C11  N5   C7
CONECT      C8     3 C9   C7   H4
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C6   C10  H6
CONECT      C12    4 C10  C13  H7   H8
CONECT      C18    3 C21  N17  C19
CONECT      C21    3 C18  C26  C22
CONECT      C25    3 C26  N23  N30
CONECT      C26    3 C21  C25  C27
CONECT      C28    3 C27  C29  H9
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 C6   S2   H10
CONECT      C7     3 C6   C8   H11
CONECT      C10    3 C9   C11  C12
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H12
CONECT      C16    3 N15  N17  S20
CONECT      N17    2 C18  C16
CONECT      C19    3 C18  S20  H13
CONECT      S20    2 C16  C19
CONECT      C22    3 C21  N23  H14
CONECT      N23    3 C25  C22  H24
CONECT      C27    3 C26  C28  H15
CONECT      C29    3 C28  N30  H16
CONECT      N30    2 C25  C29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C28
CONECT      H10    1 N5
CONECT      H11    1 C7
CONECT      H12    1 N15
CONECT      H13    1 C19
CONECT      H14    1 C22
CONECT      H24    1 N23
CONECT      H15    1 C27
CONECT      H16    1 C29
END   
HET    6U1             46
HETNAM     6U1 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrol
HETNAM   2 6U1 o[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
FORMUL      6U1    C19 H17 N5 O3 S2

RESIDUE   6U2     65
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 C4   N2   H4   H5
CONECT      C4     4 C3   N5   H6   H7
CONECT      C6     4 C7   N5   H8   H9
CONECT      C7     4 C6   N2   H10  H11
CONECT      C8     4 C9   N5   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   O11  H16  H17
CONECT      C12    3 C13  O11  C17
CONECT      C13    3 C12  C14  H18
CONECT      N2     3 C1   C3   C7
CONECT      N5     3 C4   C6   C8
CONECT      O11    2 C10  C12
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C14  C16  H22
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H23
CONECT      C18    4 C16  C19  H24  H25
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H26
CONECT      C22    3 N21  N23  S26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C27
CONECT      C25    3 C24  S26  H27
CONECT      S26    2 C22  C25
CONECT      C27    3 C24  C28  C32
CONECT      C28    3 C27  N29  H28
CONECT      N29    3 C28  C31  H30
CONECT      C31    3 N29  C32  N36
CONECT      C32    3 C27  C31  C33
CONECT      C33    3 C32  C34  H29
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  N36  H32
CONECT      N36    2 C31  C35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 N21
CONECT      H27    1 C25
CONECT      H28    1 C28
CONECT      H30    1 N29
CONECT      H29    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
END   
HET    6U2             65
HETNAM     6U2 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4
HETNAM   2 6U2 -(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]et
HETNAM   3 6U2 hanamide
FORMUL      6U2    C26 H30 N6 O2 S1

RESIDUE   6U3     72
CONECT      OAX    2 CAL  CBC
CONECT      CAL    3 OAX  CAK  H1
CONECT      CAK    3 CAL  NAT  H2
CONECT      NAT    2 CAK  CBC
CONECT      CBC    3 OAX  NAT  CBE
CONECT      CBE    3 CBC  CBA  SAY
CONECT      CBA    3 CBE  CAB  CBI
CONECT      CAB    4 CBA  H3   H4   H5
CONECT      SAY    2 CBE  CBH
CONECT      CBH    3 SAY  CBI  NBL
CONECT      CBI    3 CBA  CBH  CBF
CONECT      CBF    3 CBI  OAG  NBM
CONECT      OAG    1 CBF
CONECT      NBM    3 CBF  CBN  CBG
CONECT      CBN    4 NBM  CAD  CAC  CAZ
CONECT      CAD    4 CBN  H6   H7   H8
CONECT      CAC    4 CBN  H9   H10  H11
CONECT      CAZ    3 CBN  OAF  NAE
CONECT      OAF    1 CAZ
CONECT      NAE    3 CAZ  H12  H13
CONECT      CBG    3 NBM  OAH  NBL
CONECT      OAH    1 CBG
CONECT      NBL    3 CBH  CBG  CAS
CONECT      CAS    4 NBL  CBK  H14  H15
CONECT      CBK    4 CAS  OAW  CBD  H16
CONECT      OAW    2 CBK  CBJ
CONECT      CBJ    4 OAW  CAQ  CAR  H17
CONECT      CAQ    4 CBJ  CAO  H18  H19
CONECT      CAO    4 CAQ  OAV  H20  H21
CONECT      OAV    2 CAO  CAP
CONECT      CAP    4 OAV  CAR  H22  H23
CONECT      CAR    4 CBJ  CAP  H24  H25
CONECT      CBD    3 CBK  CAN  CBB
CONECT      CAN    3 CBD  CAJ  H26
CONECT      CAJ    3 CAN  CAI  H27
CONECT      CAI    3 CAJ  CAM  H28
CONECT      CAM    3 CAI  CBB  H29
CONECT      CBB    3 CBD  CAM  OAU
CONECT      OAU    2 CBB  CAA
CONECT      CAA    4 OAU  H30  H31  H32
CONECT      H1     1 CAL
CONECT      H2     1 CAK
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 NAE
CONECT      H13    1 NAE
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CBK
CONECT      H17    1 CBJ
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAN
CONECT      H27    1 CAJ
CONECT      H28    1 CAI
CONECT      H29    1 CAM
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CAA
END   
HET    6U3             72
HETNAM     6U3 2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl
HETNAM   2 6U3 ]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)th
HETNAM   3 6U3 ieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
FORMUL      6U3    C28 H32 N4 O7 S1

RESIDUE   6U4     47
CONECT      PG     4 O3G  O2G  O1G  O3B
CONECT      O3G    2 PG   H1
CONECT      O2G    2 PG   H2
CONECT      O1G    1 PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H3
CONECT      O3B    2 PG   PB
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O2A    2 PA   H4
CONECT      O1A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      C1'    4 O4'  C2'  N9   H12
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H13
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H14  H15
CONECT      N1     3 C6   C2   H16
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O2     1 C2
xxCONECT      H1     1 O3G
xxCONECT      H2     1 O2G
xxCONECT      H3     1 O2B
xxCONECT      H4     1 O2A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 C8
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 N1
END   
HET    6U4             47
HETSYN     6U4 2-oxo-dATP
HETNAM     6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)
HETNAM   2 6U4 -3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ph
HETNAM   3 6U4 osphono hydrogen phosphate
FORMUL      6U4    C10 H16 N5 O13 P3

RESIDUE   6U5     35
CONECT      N1     2 C8   N2
CONECT      C4     3 C5   N    C11
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 N1   C7   H3
CONECT      C10    3 C7   C11  N2
CONECT      O1     1 S
CONECT      S      4 O1   O    C3   N
CONECT      O      1 S
CONECT      C3     4 S    C2   H4   H5
CONECT      C2     4 C3   C1   H6   H7
CONECT      C1     4 C2   C    H8   H9
CONECT      C      4 C1   H10  H11  H12
CONECT      N      3 C4   S    H13
CONECT      C11    3 C4   C10  H14
CONECT      N2     3 N1   C10  C9
CONECT      C9     4 N2   H15  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 N
CONECT      H14    1 C11
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
END   
HET    6U5             35
HETNAM     6U5 ~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
FORMUL      6U5    C12 H17 N3 O2 S1

RESIDUE   6U6     23
CONECT      C9     3 C8   C4   S
CONECT      C1     4 C2   C    H1   H2
CONECT      C3     3 C2   N    S
CONECT      C2     4 C1   C3   H3   H4
CONECT      C5     3 C6   C4   H5
CONECT      C8     3 C9   C7   H6
CONECT      O1     2 C    H7
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C5   C7   CL
CONECT      C4     3 C9   C5   N
CONECT      CL     1 C6
CONECT      N      2 C3   C4
CONECT      S      2 C9   C3
CONECT      C      3 C1   O1   O
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 O1
CONECT      H8     1 C7
END   
HET    6U6             23
HETNAM     6U6 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
FORMUL      6U6    C10 H8 Cl1 N1 O2 S1

RESIDUE   6U7     50
CONECT      C4     3 C5   N3   NAK
CONECT      C5     3 C4   C6   CAC
CONECT      C6     3 C5   N1   CAF
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBB    4 OBA  H1   H2   H3
CONECT      OBA    2 CBB  CAG
CONECT      CAG    3 OBA  CAF  CAH
CONECT      CAF    3 C6   CAG  H4
CONECT      CAH    3 CAG  OAY  CAC
CONECT      OAY    2 CAH  CAZ
CONECT      CAZ    4 OAY  H5   H6   H7
CONECT      CAC    3 C5   CAH  H8
CONECT      C2     3 N1   N3   H9
CONECT      NAK    3 C4   CAL  H10
CONECT      CAL    3 NAK  CAQ  CAM
CONECT      CAQ    3 CAL  CBC  CAP
CONECT      CBC    4 CAQ  H11  H12  H13
CONECT      CAP    3 CAQ  CAO  H14
CONECT      CAM    3 CAL  CAN  H15
CONECT      CAN    3 CAM  CAO  H16
CONECT      CAO    3 CAP  CAN  OAR
CONECT      OAR    2 CAO  CAS
CONECT      CAS    3 OAR  CAT  CAX
CONECT      CAT    3 CAS  CAU  H17
CONECT      CAU    3 CAT  CAV  H18
CONECT      CAV    3 CAU  CAW  H19
CONECT      CAW    3 CAV  CAX  H20
CONECT      CAX    3 CAS  CAW  H21
CONECT      H1     1 CBB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CAF
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CAC
CONECT      H9     1 C2
CONECT      H10    1 NAK
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H13    1 CBC
CONECT      H14    1 CAP
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAT
CONECT      H18    1 CAU
CONECT      H19    1 CAV
CONECT      H20    1 CAW
CONECT      H21    1 CAX
END   
HET    6U7             50
HETNAM     6U7 6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazoli
HETNAM   2 6U7 n-4-amine
FORMUL      6U7    C23 H21 N3 O3

RESIDUE   6U8     63
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C33
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  H4   H5   H6
CONECT      C07    3 C04  C08  H7
CONECT      C08    3 C07  C09  C32
CONECT      C09    4 C08  C10  H8   H9
CONECT      C10    4 C09  N11  H10  H11
CONECT      N11    3 C10  C12  C13
CONECT      C12    4 N11  H13  H14  H15
CONECT      C13    4 N11  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  C19  C22
CONECT      C17    2 C16  N18
CONECT      N18    1 C17
CONECT      C19    4 C16  C20  C21  H24
CONECT      C20    4 C19  H25  H26  H27
CONECT      C21    4 C19  H28  H29  H30
CONECT      C22    3 C16  C23  C31
CONECT      C23    3 C22  C24  H31
CONECT      C24    3 C23  C27  H32
CONECT      C27    3 C24  C30  H33
CONECT      C30    3 C27  C31  H34
CONECT      C31    3 C22  C30 BR32
CONECT     BR32    1 C31
CONECT      C32    3 C08  C33  H35
CONECT      C33    3 C03  C32  H36
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C27
CONECT      H34    1 C30
CONECT      H35    1 C32
CONECT      H36    1 C33
END   
HET    6U8             63
HETNAM     6U8 (2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)eth
HETNAM   2 6U8 yl-methyl-amino]-2-propan-2-yl-pentanenitrile
FORMUL      6U8    C25 H33 Br1 N2 O2

RESIDUE   6U9     56
CONECT      C13    4 C12  H1   H2   H3
CONECT      C12    3 C13  N11  C14
CONECT      C10    4 C09  H5   H6   H7
CONECT      C01    4 O02  H8   H9   H10
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  H11  H12
CONECT      C04    4 C03  O05  H13  H14
CONECT      O05    2 C04  C06
CONECT      C06    3 O05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  C09  C15
CONECT      C09    3 C10  C08  N11
CONECT      N11    3 C12  C09  H17
CONECT      C14    3 C12  C15  C25
CONECT      C15    4 C08  C14  C16  H20
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  N22
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C16  C20  H24
CONECT      N22    3 C18  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      C25    3 C14  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  C29  C30  H25
CONECT      C29    4 C28  H26  H27  H28
CONECT      C30    4 C28  H29  H30  H31
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H17    1 N11
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C30
END   
HET    6U9             56
HETSYN     6U9 ~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-di
HETSYN   2 6U9 methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarb
HETSYN   3 6U9 oxylate
HETNAM     6U9 nimodipine
FORMUL      6U9    C21 H26 N2 O7

RESIDUE   6UA     14
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      H1     1 N3
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C5
CONECT      H5     1 C5
END   
HET    6UA             14
HETNAM     6UA 6-aminopyrimidine-2,4(3H,5H)-dione
FORMUL      6UA    C4 H5 N3 O2

RESIDUE   6UB     53
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  OAS  H4   H5
CONECT      OAS    2 CAL  CAV
CONECT      CAV    3 OAS  OAF  CAY
CONECT      OAF    1 CAV
CONECT      CAY    3 CAV  CAW  CBB
CONECT      CAW    3 CAY  NAP  C24
CONECT      NAP    3 CAW  CAT  H6
CONECT      CAT    3 NAP  CAX  CAC
CONECT      CAX    3 CAT  CBB  CAU
CONECT      CBB    4 CAY  CAX  CBA  H9
CONECT      CBA    3 CBB  CAK  CAZ
CONECT      CAK    3 CBA  CAI  H10
CONECT      CAI    3 CAK  CAH  H11
CONECT      CAH    3 CAI  CAJ  H12
CONECT      CAJ    3 CAH  CAZ  H13
CONECT      CAZ    3 CBA  CAJ CLAG
CONECT     CLAG    1 CAZ
CONECT      CAU    3 CAX  OAE  OAQ
CONECT      OAE    1 CAU
CONECT      OAQ    2 CAU  CAB
CONECT      CAB    4 OAQ  H14  H15  H16
CONECT      CAC    4 CAT  H17  H18  H19
CONECT      C24    4 CAW  O25  H20  H21
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H22  H23
CONECT      C27    4 C26  N28  H24  H25
CONECT      N28    3 C27  H26  H27
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 NAP
CONECT      H9     1 CBB
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 CAJ
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 N28
CONECT      H27    1 N28
END   
HET    6UB             53
HETSYN     6UB ~{O}3-ethyl ~{O}5-methyl (4~{S})-2-(2-azanylethoxymethy
HETSYN   2 6UB l)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-
HETSYN   3 6UB dicarboxylate
HETNAM     6UB amlodipine
FORMUL      6UB    C20 H25 Cl1 N2 O5

RESIDUE   6UC     59
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  OAS  H4   H5
CONECT      OAS    2 CAL  CAV
CONECT      CAV    3 OAS  OAF  CAY
CONECT      OAF    1 CAV
CONECT      CAY    3 CAV  CAW  CBB
CONECT      CAW    3 CAY  NAP  C24
CONECT      NAP    3 CAW  CAT  H6
CONECT      CAT    3 NAP  CAX  CAC
CONECT      CAX    3 CAT  CBB  CAU
CONECT      CBB    4 CAY  CAX  CBA  H9
CONECT      CBA    3 CBB  CAK  CAZ
CONECT      CAK    3 CBA  CAI  H10
CONECT      CAI    3 CAK  CAH  H11
CONECT      CAH    3 CAI  CAJ  H12
CONECT      CAJ    3 CAH  CAZ  H13
CONECT      CAZ    3 CBA  CAJ BRAG
CONECT     BRAG    1 CAZ
CONECT      CAU    3 CAX  OAE  OAQ
CONECT      OAE    1 CAU
CONECT      OAQ    2 CAU  CAB
CONECT      CAB    4 OAQ  H14  H15  H16
CONECT      CAC    4 CAT  H17  H18  H19
CONECT      C24    4 CAW  O25  H20  H21
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H22  H23
CONECT      C27    4 C26  N28  H24  H25
CONECT      N28    3 C27  C21  C22
CONECT      C21    4 N28  H27  H28  H29
CONECT      C22    4 N28  H30  H31  H32
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 NAP
CONECT      H9     1 CBB
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 CAJ
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C22
END   
HET    6UC             59
HETNAM     6UC O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethy
HETNAM   2 6UC lamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-d
HETNAM   3 6UC icarboxylate
FORMUL      6UC    C22 H29 Br1 N2 O5

RESIDUE   6UD     42
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H2
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10  H9   H10  H11
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O10    1 C10
CONECT      N1     3 C9   N2   H17
CONECT      N2     3 N1   N3   H18
CONECT      N3     3 N2   H19  H20
CONECT      H3     1 C3
CONECT      H2     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      HN5    1 N5
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      H17    1 N1
CONECT      H18    1 N2
CONECT      H19    1 N3
CONECT      H20    1 N3
CONECT     HO1B    1 O1B
END   
HET    6UD             42
HETSYN     6UD (2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-a
HETSYN   2 6UD zanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,
HETSYN   3 6UD 4-dihydro  -2~{H}-pyran-6-carboxylic acid
HETNAM     6UD 5-acetamido-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D
HETNAM   2 6UD -glycero-D-galacto-non-2-enonic acid
FORMUL      6UD    C11 H20 N4 O7

RESIDUE   6UE     50
CONECT      C2     3 C3   N    H1
CONECT      C3     3 C2   N2   C4
CONECT      C5     3 C10  C4   C6
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C5   C9   H4
CONECT      C11    3 O    N2   N3
CONECT      C12    4 C13  C20  N3   H5
CONECT      C13    3 C12  C18  C14
CONECT      C15    3 C16  C14  H6
CONECT      C18    3 C13  C19  C17
CONECT      C20    3 C12  C21  C19
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      O      1 C11
CONECT      N2     3 C3   C11  H9
CONECT      N      2 C2   C1
CONECT      C4     3 C3   C5   N1
CONECT      C8     3 C7   C9   H10
CONECT      C6     3 C5   C7   H11
CONECT      N1     2 C4   C1
CONECT      C1     3 N    N1   C
CONECT      C      4 C1   H12  H13  H14
CONECT      N3     3 C11  C12  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C17    3 C18  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C14    3 C13  C15  H20
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 N2
CONECT      H10    1 C8
CONECT      H11    1 C6
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 N3
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C17
CONECT      H19    1 C16
CONECT      H20    1 C14
END   
HET    6UE             50
HETNAM     6UE 1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5
HETNAM   2 6UE -yl)urea
FORMUL      6UE    C25 H20 N4 O1

RESIDUE   6UF     42
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   N    C4
CONECT      C5     3 C4   C    H2
CONECT      C7     3 N    C6   C16
CONECT      C9     3 O    N1   C8
CONECT      C10    4 C11  N1   H3   H4
CONECT      C11    3 C10  C15  N2
CONECT      C12    3 C13  N2   H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C11  C14  H7
CONECT      C18    3 C19  C17  H8
CONECT      O      1 C9
CONECT      N1     3 C9   C10  H9
CONECT      C14    3 C13  C15  H10
CONECT      N2     2 C11  C12
CONECT      C8     4 C9   N    H11  H12
CONECT      N      3 C3   C7   C8
CONECT      C1     3 C2   C    H13
CONECT      C6     3 C7   C4   H14
CONECT      C4     3 C3   C5   C6
CONECT      C      3 C5   C1   H15
CONECT      C16    3 C7   C19  S
CONECT      C19    3 C18  C16  H16
CONECT      C17    3 C18  S    H17
CONECT      S      2 C16  C17
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 N1
CONECT      H10    1 C14
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C1
CONECT      H14    1 C6
CONECT      H15    1 C
CONECT      H16    1 C19
CONECT      H17    1 C17
END   
HET    6UF             42
HETNAM     6UF ~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)
HETNAM   2 6UF ethanamide
FORMUL      6UF    C20 H17 N3 O1 S1

RESIDUE   6UG     41
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C5     3 N    O    C6
CONECT      C7     3 C6   C8   H3
CONECT      C9     3 C10  C12  C8
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   F
CONECT      C12    4 C9   F3   F2   F1
CONECT      C13    3 C14  N1   C4
CONECT      C15    3 C16  C14  H5
CONECT      C18    3 C17  C19  H6
CONECT      F4     1 C17
CONECT      C17    3 C18  F4   C16
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C18  C14  H8
CONECT      C14    3 C13  C15  C19
CONECT      N1     2 C13  C1
CONECT      C1     3 C2   N1   C
CONECT      C      4 C1   H9   H10  H11
CONECT      C4     3 C3   C13  N
CONECT      N      3 C5   C4   H12
CONECT      O      1 C5
CONECT      C6     3 C5   C7   C11
CONECT      F      1 C11
CONECT      F3     1 C12
CONECT      F2     1 C12
CONECT      F1     1 C12
CONECT      C8     3 C7   C9   H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N
CONECT      H13    1 C8
END   
HET    6UG             41
HETNAM     6UG 2-fluoranyl-~{N}-[2-(4-fluorophenyl)-6-methyl-pyridin-3
HETNAM   2 6UG -yl]-4-(trifluoromethyl)benzamide
FORMUL      6UG    C20 H13 F5 N2 O1

RESIDUE   6UH     43
CONECT      C2     3 C3   C9   N
CONECT      C3     3 C2   C8   C4
CONECT      C5     3 C6   C4   H1
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C2   N1   C1
CONECT      C10    3 N2   O1   N1
CONECT      C11    4 C12  N2   H3   H4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C16  C14  H6
CONECT      C18    4 F2   F    F1   C17
CONECT      F2     1 C18
CONECT      F      1 C18
CONECT      F1     1 C18
CONECT      C17    3 C12  C18  C16
CONECT      C16    3 C15  C17  H7
CONECT      C14    3 C13  C15  H8
CONECT      N2     3 C10  C11  H9
CONECT      O1     1 C10
CONECT      N1     3 C9   C10  H10
CONECT      C1     3 C9   C    O
CONECT      C      4 C1   H11  H12  H13
CONECT      N      2 C2   O
CONECT      O      2 C1   N
CONECT      C8     3 C3   C7   H14
CONECT      C6     3 C5   C7   H15
CONECT      C4     3 C3   C5   H16
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C14
CONECT      H9     1 N2
CONECT      H10    1 N1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C8
CONECT      H15    1 C6
CONECT      H16    1 C4
END   
HET    6UH             43
HETNAM     6UH 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluorom
HETNAM   2 6UH ethyl)phenyl]methyl]urea
FORMUL      6UH    C19 H16 F3 N3 O2

RESIDUE   6UI     38
CONECT      CAW    4 OAV HAW1 HAW2 HAW3
CONECT      OAV    2 CAW  CAS
CONECT      CAS    3 OAV  CAR  CAT
CONECT      CAR    3 CAS  CAO  HAR
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAP  HAU
CONECT      CAP    3 CAU  CAQ  CAO
CONECT      CAQ    3 CAP  CAL  HAQ
CONECT      CAO    3 CAR  CAP  CAN
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAQ  CAM  CAK
CONECT      CAK    3 CAL  NAJ  CAG
CONECT      NAJ    2 CAK  CAI
CONECT      CAI    3 NAJ  NAH  HAI
CONECT      NAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAK  NAH  CAF
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  NAC  HAB
CONECT      NAC    2 CAB  CAD
CONECT      CAD    3 NAC  CAE  HAD
CONECT      CAE    3 CAF  CAD  HAE
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 NAH
CONECT      HAA    1 CAA
CONECT      HAE    1 CAE
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
END   
HET    6UI             38
HETNAM     6UI 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridi
HETNAM   2 6UI ne
FORMUL      6UI    C19 H15 N3 O1

RESIDUE   6UJ     45
CONECT      C2     3 C3   N    H1
CONECT      C3     3 C2   C15  N1
CONECT      C5     3 N2   C14  C6
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C14  C8
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C3   N3   C16
CONECT      C18    3 C19  C17  H7
CONECT      C20    3 C21  C19  H8
CONECT      C21    3 C20  C16  H9
CONECT      O      1 C4
CONECT      C4     3 O    N2   N1
CONECT      N2     3 C5   C4   H10
CONECT      C14    3 C5   C9   C13
CONECT      C8     3 C7   C9   H11
CONECT      C6     3 C5   C7   H12
CONECT      N1     3 C3   C4   H13
CONECT      N      2 C2   C1
CONECT      N3     2 C15  C1
CONECT      C1     3 N    N3   C
CONECT      C      4 C1   H14  H15  H16
CONECT      C16    3 C15  C21  C17
CONECT      C19    3 C18  C20  H17
CONECT      C17    3 C18  C16  H18
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 N2
CONECT      H11    1 C8
CONECT      H12    1 C6
CONECT      H13    1 N1
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C19
CONECT      H18    1 C17
END   
HET    6UJ             45
HETNAM     6UJ 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-
HETNAM   2 6UJ urea
FORMUL      6UJ    C22 H18 N4 O1

RESIDUE   6UK     45
CONECT      C2     3 C1   N    H1
CONECT      C3     3 N1   C4   N
CONECT      C5     3 N3   O    N2
CONECT      C7     3 C12  C8   C6
CONECT      C9     3 C10  C8   H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C7   C11  C13
CONECT      C13    4 C12  F2   F    F1
CONECT      C15    3 C14  C16  H5
CONECT      C18    3 C19  C17  H6
CONECT      F2     1 C13
CONECT      F      1 C13
CONECT      F1     1 C13
CONECT      C8     3 C7   C9   H7
CONECT      C6     4 C7   N3   H8   H9
CONECT      N3     3 C5   C6   H10
CONECT      O      1 C5
CONECT      N2     3 C5   C1   H11
CONECT      C1     3 C2   N2   C
CONECT      C      3 C1   N1   C14
CONECT      N1     2 C3   C
CONECT      C4     4 C3   H12  H13  H14
CONECT      N      2 C2   C3
CONECT      C14    3 C15  C    C19
CONECT      C19    3 C18  C14  H15
CONECT      C17    3 C18  C16  H16
CONECT      C16    3 C15  C17  H17
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C8
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N3
CONECT      H11    1 N2
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C19
CONECT      H16    1 C17
CONECT      H17    1 C16
END   
HET    6UK             45
HETNAM     6UK 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluorome
HETNAM   2 6UK thyl)phenyl]methyl]urea
FORMUL      6UK    C20 H17 F3 N4 O1

RESIDUE   6UL    122
CONECT      CBP    4 CBN HBP1 HBP2 HBP3
CONECT      CBN    4 CBP  CAX HBN1 HBN2
CONECT      CAX    4 CBN  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    4 CBI  CBK HBJ1 HBJ2
CONECT      CBK    4 CBJ  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CAW HBM1 HBM2
CONECT      CAW    4 CBM  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  OAQ HAR1 HAR2
CONECT      OAQ    2 CAR  CAP
CONECT      CAP    3 OAQ  OBO  CAO
CONECT      OBO    1 CAP
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBP3    1 CBP
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    6UL            122
HETNAM     6UL TETRACOSYL PALMITATE
FORMUL      6UL    C40 H80 O2

RESIDUE   6UM     38
CONECT      C2     3 C1   N    H1
CONECT      C3     3 N1   C4   N
CONECT      N4     2 C7   C6
CONECT      C5     3 O    N3   N2
CONECT      C7     3 N4   C8   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C9   C6   H4
CONECT      C11    3 C12  C    C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C16  C14  H7
CONECT      O      1 C5
CONECT      N3     3 C5   C6   H8
CONECT      C6     3 N4   C10  N3
CONECT      C8     3 C7   C9   H9
CONECT      N2     3 C5   C1   H10
CONECT      C1     3 C2   N2   C
CONECT      C      3 C11  C1   N1
CONECT      N1     2 C3   C
CONECT      C4     4 C3   H11  H12  H13
CONECT      N      2 C2   C3
CONECT      C16    3 C11  C15  H14
CONECT      C14    3 C13  C15  H15
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 N3
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C16
CONECT      H15    1 C14
END   
HET    6UM             38
HETNAM     6UM 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-ure
HETNAM   2 6UM a
FORMUL      6UM    C17 H15 N5 O1

RESIDUE   6UN     16
CONECT      OAB    1 CAA
CONECT      CAA    3 OAB  OAD  CAC
CONECT      OAD    2 CAA  H1
CONECT      CAC    3 CAA  OAJ  CAE
CONECT      OAJ    1 CAC
CONECT      CAE    3 CAC  CAF  H2
CONECT      CAF    3 CAE  CAG  H3
CONECT      CAG    3 CAF  CAH  H4
CONECT      CAH    3 CAG  OAI  H5
CONECT      OAI    2 CAH  H6
CONECT      H1     1 OAD
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 OAI
END   
HET    6UN             16
HETNAM     6UN (3~{E},5~{E})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dieno
HETNAM   2 6UN ic acid
FORMUL      6UN    C6 H6 O4

RESIDUE   6UO     54
CONECT      C11    4 C12  O10  H1   H2
CONECT      C14    3 C15  O13  O21
CONECT      C17    3 C18  C16  H3
CONECT      C18    3 C17  N19  H4
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C17  C15  H5
CONECT      C20    3 C15  N19  H6
CONECT      C24    3 C23  C29  C25
CONECT      C23    4 C24  S02  H7   H8
CONECT      C26    3 C27  C25  H9
CONECT      C27    3 C26  C28  H10
CONECT      C28    3 C27  C29  H11
CONECT      C29    3 C24  C28  H12
CONECT      C12    4 C11  O13  H13  H14
CONECT      C04    4 C05  N03  H15  H16
CONECT      C05    4 C04  C06  H17  H18
CONECT      C06    4 C05  C07  H19  H20
CONECT      C07    4 C06  C08  H21  H22
CONECT      C08    4 C07  C09  N03  H23
CONECT      C09    3 C08  O10  O22
CONECT      C25    3 C24  C26  H24
CONECT      N03    3 C04  C08  S02
CONECT      N19    2 C18  C20
CONECT      O01    1 S02
CONECT      O10    2 C11  C09
CONECT      O13    2 C14  C12
CONECT      O21    1 C14
CONECT      O22    1 C09
CONECT      O30    1 S02
CONECT      S02    4 C23  N03  O01  O30
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C16
CONECT      H6     1 C20
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C29
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 C05
CONECT      H19    1 C06
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 C08
CONECT      H24    1 C25
END   
HET    6UO             54
HETNAM     6UO 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbo
HETNAM   2 6UO nyloxyethyl pyridine-3-carboxylate
FORMUL      6UO    C21 H24 N2 O6 S1

RESIDUE   6UP     25
CONECT      CAI    3 CAN  CAK  H1
CONECT      CAN    3 CAI  CAL  CAM
CONECT      CAL    3 CAN  N1   CAE
CONECT      N1     3 CAL  H2   H3
CONECT      CAE    3 CAL  CAD  H4
CONECT      CAD    3 CAE  CAG  H5
CONECT      CAG    3 CAD  CAM  H6
CONECT      CAM    3 CAN  CAG  CAH
CONECT      CAH    3 CAM  CAF  H7
CONECT      CAF    3 CAH  CAK  H8
CONECT      CAK    3 CAI  CAF  CAJ
CONECT      CAJ    3 CAK  N2   N3
CONECT      N2     3 CAJ  H9   H10
CONECT      N3     2 CAJ  H11
CONECT      H1     1 CAI
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 N3
END   
HET    6UP             25
HETNAM     6UP 8-aminonaphthalene-2-carboximidamide
FORMUL      6UP    C11 H11 N3

RESIDUE   6UQ    185
CONECT      CAM    4 CAN  CAR  OAL  H1
CONECT      CCL    4 OCQ  CCM  CCJ  H2
CONECT      OCQ    2 CCL  CCR
CONECT      CCR    4 OCQ  OCS  H3   H4
CONECT      OCS    2 CCR  CCM
CONECT      CCM    4 CCL  OCS  CCN  H5
CONECT      CCN    4 CCM  CDA  OCT  CCO
CONECT      CDA    4 CCN  CDB  ODC  H6
CONECT      CDB    4 CDA  H7   H8   H9
CONECT      ODC    2 CDA  H10
CONECT      OCT    2 CCN  H11
CONECT      CCO    4 CCN  CCZ  OCP  H12
CONECT      CCZ    4 CCO  H13  H14  H15
CONECT      OCP    2 CCO  CCJ
CONECT      CCJ    4 CCL  OCP  OCK  OCI
CONECT      OCK    2 CCJ  CCE
CONECT      OCI    2 CCJ  CCD
CONECT      CCD    4 OCI  CCC  CCE  H16
CONECT      CCC    4 CCD  OCH  CCB  H17
CONECT      OCH    2 CCC  CCU
CONECT      CCU    3 OCH  OCY  CCV
CONECT      OCY    1 CCU
CONECT      CCV    4 CCU  CCX  CCW  H18
CONECT      CCX    4 CCV  H19  H20  H21
CONECT      CCW    4 CCV  H22  H23  H24
CONECT      CCE    4 OCK  CCD  CCF  H25
CONECT      CCF    4 CCE  OCG  H26  H27
CONECT      OCG    2 CCF  CCB
CONECT      CCB    4 CCC  OCG  O1   H28
CONECT      O1     2 CCB  C1
CONECT      C1     4 O1   C2   O5   H29
CONECT      C2     4 C1   C3   O2   H30
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   H32
CONECT      O2     2 C2   CDQ
CONECT      CDQ    4 O2   H33  H34  H35
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H36
CONECT      C6     4 C5   O6   H37  H38
CONECT      O6     2 C6   CDO
CONECT      CDO    4 O6   H39  H40  H41
CONECT      C4     4 C3   C5   O4   H42
CONECT      O4     2 C4   CBO
CONECT      CBO    4 O4   CBP  OBN  H43
CONECT      CBP    4 CBO  OBQ  CBK  H44
CONECT      OBQ    2 CBP  H45
CONECT      OBN    2 CBO  CBM
CONECT      CBM    4 OBN  CDK  CBL  H46
CONECT      CDK    4 CBM  H47  H48  H49
CONECT      CBL    4 CBM  ODL  CBK  H50
CONECT      ODL    2 CBL  CDM
CONECT      CDM    4 ODL  H51  H52  H53
CONECT      CBK    4 CBP  CBL  OBJ  H54
CONECT      OBJ    2 CBK  CBG
CONECT      CBG    4 OBJ  CBF  OBH  H55
CONECT      CBF    4 CBG  CBC  H56  H57
CONECT      OBH    2 CBG  CBI
CONECT      CBI    4 OBH  CDI  CBD  H58
CONECT      CDI    4 CBI  H59  H60  H61
CONECT      CBD    4 CBI  OBE  CBC  H62
CONECT      OBE    2 CBD  CAX
CONECT      CBC    4 CBF  CBD  CDJ  OBB
CONECT      CDJ    4 CBC  H63  H64  H65
CONECT      OBB    2 CBC  CAX
CONECT      CAX    4 OBE  OBB  CAW  OAY
CONECT      CAW    4 CAX  CAV  H66  H67
CONECT      CAV    4 CAW  OBA  CAU  H68
CONECT      OBA    2 CAV  H69
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  CDH  CAU  H70
CONECT      CDH    4 CAZ  H71  H72  H73
CONECT      CAU    4 CAV  CAZ  OAS  H74
CONECT      OAS    2 CAU  CAP
CONECT      CAP    4 OAS  CAO  OAQ  H75
CONECT      CAO    4 CAP  CAN  H76  H77
CONECT      CAN    4 CAM  CAO  OAT  H78
CONECT      OAT    2 CAN  H79
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 CAM  OAQ  CDG  H80
CONECT      CDG    4 CAR  H81  H82  H83
CONECT      OAL    2 CAM  CAJ
CONECT      CAJ    3 OAL  OAK  CAD
CONECT      OAK    1 CAJ
CONECT      CAD    3 CAJ  CAC  CAE
CONECT      CAC    3 CAD  CDF  CAB
CONECT      CDF    4 CAC  H84  H85  H86
CONECT      CAB    3 CAC CLAI  CAA
CONECT     CLAI    1 CAB
CONECT      CAA    3 CAB  OAH  CAF
CONECT      OAH    2 CAA  H87
CONECT      CAF    3 CAA CLAG  CAE
CONECT     CLAG    1 CAF
CONECT      CAE    3 CAD  CAF  ODD
CONECT      ODD    2 CAE  CDE
CONECT      CDE    4 ODD  H88  H89  H90
CONECT      H1     1 CAM
CONECT      H2     1 CCL
CONECT      H3     1 CCR
CONECT      H4     1 CCR
CONECT      H5     1 CCM
CONECT      H6     1 CDA
CONECT      H7     1 CDB
CONECT      H8     1 CDB
CONECT      H9     1 CDB
CONECT      H10    1 ODC
CONECT      H11    1 OCT
CONECT      H12    1 CCO
CONECT      H13    1 CCZ
CONECT      H14    1 CCZ
CONECT      H15    1 CCZ
CONECT      H16    1 CCD
CONECT      H17    1 CCC
CONECT      H18    1 CCV
CONECT      H19    1 CCX
CONECT      H20    1 CCX
CONECT      H21    1 CCX
CONECT      H22    1 CCW
CONECT      H23    1 CCW
CONECT      H24    1 CCW
CONECT      H25    1 CCE
CONECT      H26    1 CCF
CONECT      H27    1 CCF
CONECT      H28    1 CCB
CONECT      H29    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C3
CONECT      H32    1 O3
CONECT      H33    1 CDQ
CONECT      H34    1 CDQ
CONECT      H35    1 CDQ
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 C6
CONECT      H39    1 CDO
CONECT      H40    1 CDO
CONECT      H41    1 CDO
CONECT      H42    1 C4
CONECT      H43    1 CBO
CONECT      H44    1 CBP
CONECT      H45    1 OBQ
CONECT      H46    1 CBM
CONECT      H47    1 CDK
CONECT      H48    1 CDK
CONECT      H49    1 CDK
CONECT      H50    1 CBL
CONECT      H51    1 CDM
CONECT      H52    1 CDM
CONECT      H53    1 CDM
CONECT      H54    1 CBK
CONECT      H55    1 CBG
CONECT      H56    1 CBF
CONECT      H57    1 CBF
CONECT      H58    1 CBI
CONECT      H59    1 CDI
CONECT      H60    1 CDI
CONECT      H61    1 CDI
CONECT      H62    1 CBD
CONECT      H63    1 CDJ
CONECT      H64    1 CDJ
CONECT      H65    1 CDJ
CONECT      H66    1 CAW
CONECT      H67    1 CAW
CONECT      H68    1 CAV
CONECT      H69    1 OBA
CONECT      H70    1 CAZ
CONECT      H71    1 CDH
CONECT      H72    1 CDH
CONECT      H73    1 CDH
CONECT      H74    1 CAU
CONECT      H75    1 CAP
CONECT      H76    1 CAO
CONECT      H77    1 CAO
CONECT      H78    1 CAN
CONECT      H79    1 OAT
CONECT      H80    1 CAR
CONECT      H81    1 CDG
CONECT      H82    1 CDG
CONECT      H83    1 CDG
CONECT      H84    1 CDF
CONECT      H85    1 CDF
CONECT      H86    1 CDF
CONECT      H87    1 OAH
CONECT      H88    1 CDE
CONECT      H89    1 CDE
CONECT      H90    1 CDE
END   
HET    6UQ            185
HETSYN     6UQ Avilamycin C
HETNAM     6UQ (2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7
HETNAM   2 6UQ aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3
HETNAM   3 6UQ S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7a
HETNAM   4 6UQ R,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7
HETNAM   5 6UQ -[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3
HETNAM   6 6UQ ]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymet
HETNAM   7 6UQ hyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltet
HETNAM   8 6UQ rahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4
HETNAM   9 6UQ H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-
HETNAM  10 6UQ 2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy
HETNAM  11 6UQ -2-methoxy-6-methylbenzoate (non-preferred name)
FORMUL      6UQ    C61 H90 Cl2 O32

RESIDUE   6UR     58
CONECT      C1     4 C3   N1P  H1   H2
CONECT      C2     3 N1   N3   H3
CONECT      C3     4 C1   C7   H4   H5
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C7     3 C3   C9   C12
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C8     3 N9   N7   H6
CONECT      C1'    4 C2'  O4'  N9   H7
CONECT      C2'    4 C1'  C3'  O2'  H8
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O3P    1 P
CONECT      P      4 O3P  N1P  O2P  O5'
CONECT      N1P    3 C1   P    H13
CONECT      O2P    2 P    H14
CONECT      O5'    2 C5'  P
CONECT      O3'    2 C3'  H15
CONECT      O2'    2 C2'  H16
CONECT      O4'    2 C1'  C4'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   H17  H18
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C9   N11  C16
CONECT      N11    3 C10  C12  H19
CONECT      C12    3 C7   N11  H20
CONECT      C13    3 C9   C14  H21
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C14  C16  H23
CONECT      C16    3 C10  C15  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C1'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 N1P
xxCONECT      H14    1 O2P
CONECT      H15    1 O3'
CONECT      H16    1 O2'
CONECT      H17    1 N6
CONECT      H18    1 N6
CONECT      H19    1 N11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
END   
HET    6UR             58
HETSYN     6UR TpAd
HETNAM     6UR [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 6UR s(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-y
HETNAM   3 6UR l)ethyl]p hosphonamidic acid
FORMUL      6UR    C20 H24 N7 O6 P1

RESIDUE   6US     58
CONECT      C1     4 C3   N1P  H1   H2
CONECT      C5     3 C6   C4   N7
CONECT      C6     3 C5   N1   N6
CONECT      C7     3 C3   C12  C9
CONECT      C8     3 N9   N7   H3
CONECT      C16    3 C12  C15  H4
CONECT      C2     3 N3   N1   H5
CONECT      C3     4 C1   C7   H6   H7
CONECT      C12    3 C7   C16  C11
CONECT      C14    3 C13  C15  H8
CONECT      O3P    2 P    H9
CONECT      P      4 O3P  N1P  O2P  O5'
CONECT      N1P    3 C1   P    H10
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H11  H12
CONECT      C4'    4 C5'  C3'  O4'  H13
CONECT      C3'    4 C4'  O3'  C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      C2'    4 C3'  O2'  C1'  H16
CONECT      O2'    2 C2'  H17
CONECT      C1'    4 C2'  O4'  N9   H18
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C8   C1'  C4
CONECT      C4     3 C5   N9   N3
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C6   C2
CONECT      N6     3 C6   H19  H20
CONECT      C9     3 C7   N10  H21
CONECT      N10    3 C9   C11  H22
CONECT      C11    3 C12  N10  C13
CONECT      C13    3 C14  C11  H23
CONECT      C15    3 C16  C14  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C8
CONECT      H4     1 C16
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C14
xxCONECT      H9     1 O3P
CONECT      H10    1 N1P
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
CONECT      H18    1 C1'
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H21    1 C9
CONECT      H22    1 N10
CONECT      H23    1 C13
CONECT      H24    1 C15
END   
HET    6US             58
HETSYN     6US TpAra-Ad
HETNAM     6US [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 6US s(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-y
HETNAM   3 6US l)ethyl]phosphonamidic acid
FORMUL      6US    C20 H24 N7 O6 P1

RESIDUE   6UT     66
CONECT      O3     2 P1   H1
CONECT      N3     2 C2   C4
CONECT      O2     1 P1
CONECT      C2     3 N3   N2   N1
CONECT      C1     4 N4   C3   C17  H2
CONECT      N2     3 C2   H3   H4
CONECT      C5     3 C4   N7   C6
CONECT      N1     3 C2   C6   H5
CONECT      C4     3 N3   C5   N9
CONECT      N4     3 C1   P1   H6
CONECT      C3     4 C1   C7   H7   H8
CONECT      O19    1 C17
CONECT      C17    3 C1   O19  N18
CONECT      N18    3 C17  C11  H9
CONECT      C7     3 C3   C12  C9
CONECT      C12    3 C7   N11  H10
CONECT      N11    3 C12  C10  H11
CONECT      C10    3 N11  C16  C9
CONECT      C16    3 C10  C15  H12
CONECT      C15    3 C16  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C9   H15
CONECT      C9     3 C7   C10  C13
CONECT      P1     4 O3   O2   N4   O5'
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H16  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H19
CONECT      O3'    2 C3'  H20
CONECT      C2'    4 C3'  O2'  C1'  H21
CONECT      O2'    2 C2'  H22
CONECT      C1'    4 O4'  C2'  N9   H23
CONECT      N9     3 C4   C1'  C8
CONECT      C8     3 N9   N7   H24
CONECT      N7     2 C5   C8
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C11    4 N18  H25  H26  H27
xxCONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 N1
CONECT      H6     1 N4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N18
CONECT      H10    1 C12
CONECT      H11    1 N11
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 C4'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 C2'
CONECT      H22    1 O2'
CONECT      H23    1 C1'
CONECT      H24    1 C8
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C11
END   
HET    6UT             66
HETSYN     6UT L-Trp-G
HETNAM     6UT [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-
HETNAM   2 6UT 1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-
HETNAM   3 6UT ~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-o
HETNAM   4 6UT xidanylidene-propan-2-yl]phosphonamidic acid
FORMUL      6UT    C22 H27 N8 O8 P1

RESIDUE   6UU     29
CONECT      C11    3 C12  C7   C10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      P1     4 O2   N4   O3   O1
CONECT      O2     1 P1
CONECT      N4     3 P1   C5   H5
CONECT      C5     4 N4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     3 C11  C6   C8
CONECT      C8     3 C7   N9   H11
CONECT      N9     3 C8   C10  H10
CONECT      C10    3 C11  C15  N9
CONECT      O3     2 P1   H12
CONECT      O1     2 P1   H13
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 N4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H11    1 C8
xxCONECT      H12    1 O3
xxCONECT      H13    1 O1
CONECT      H10    1 N9
END   
HET    6UU             29
HETNAM     6UU [2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid
FORMUL      6UU    C10 H13 N2 O3 P1

RESIDUE   6UV     55
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2   H1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4   H3   H4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H5
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H6   H7
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  H8   H9   H10
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H15
CONECT      CA     4 N    CT   CB   H16
CONECT      CT     3 CA   O1   O2
CONECT      O1     2 CT   H17
CONECT      O2     1 CT
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     4 CB   CD   H20  H21
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H22
CONECT      H1     1 NA2
CONECT      H2     1 NA2
CONECT      H3     1 NA4
CONECT      H4     1 NA4
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 CM
CONECT      H9     1 CM
CONECT      H10    1 CM
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 N
CONECT      H16    1 CA
CONECT      H17    1 O1
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      H22    1 OE2
END   
HET    6UV             55
HETNAM     6UV (2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-met
HETNAM   2 6UV hyl-amino]phenyl]carbonylamino]pentanedioic acid
FORMUL      6UV    C20 H22 N8 O5

RESIDUE   6UW     33
CONECT      C10    3 O11  C04  N12
CONECT      O11    1 C10
CONECT      C13    4 C03  N12  H1   H2
CONECT      C15    3 C14  C16  C20
CONECT      C14    4 C15  N12  H3   H4
CONECT      C16    3 C15  C17  CL
CONECT      C17    3 C16  C18  H5
CONECT      C01    3 C02  C06  H6
CONECT      C02    3 C01  C03  H7
CONECT      C03    3 C13  C02  C04
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H8
CONECT      C07    3 C05  O08  O09
CONECT      O08    2 C07  H9
CONECT      O09    1 C07
CONECT      N12    3 C10  C13  C14
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      CL     1 C16
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C06
CONECT      H9     1 O08
CONECT      H10    1 C18
CONECT      H11    1 C19
END   
HET    6UW             33
HETNAM     6UW 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylid
HETNAM   2 6UW ene-1~{H}-isoindole-4-carboxylic acid
FORMUL      6UW    C16 H11 Cl1 F1 N1 O3

RESIDUE   6UX     62
CONECT      F1     1 C1
CONECT      C1     4 F1   F2   F3   OH
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      OH     2 C1   CZ
CONECT      CZ     3 OH   CE1  CE2
CONECT      CE1    3 CZ   CD1  H1
CONECT      CD1    3 CE1  CG   H2
CONECT      CG     3 CD1  CD2  N1
CONECT      CD2    3 CG   CE2  H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      N1     3 CG   C8   H5
CONECT      C8     3 N1   O    N
CONECT      O      1 C8
CONECT      N      3 C8   CA   H6
CONECT      CA     3 N    C10  C14
CONECT      C10    3 CA   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 CA   C13  H10
CONECT      N3     3 C12  C15  C16
CONECT      C15    4 N3   H11  H12  H13
CONECT      C16    3 N3   N4   C19
CONECT      N4     2 C16  C17
CONECT      C17    3 N4   N5   N6
CONECT      N5     2 C17  C18
CONECT      C18    3 N5   C19  H14
CONECT      C19    3 C16  C18  H15
CONECT      N6     3 C17  C20  H16
CONECT      C20    3 N6   C21  C25
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  S1
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C20  C24  H20
CONECT      S1     4 C22  O3   O4   N7
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      N7     3 S1   H21  H22
CONECT      H1     1 CE1
CONECT      H2     1 CD1
CONECT      H3     1 CD2
CONECT      H4     1 CE2
CONECT      H5     1 N1
CONECT      H6     1 N
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 N6
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 N7
CONECT      H22    1 N7
END   
HET    6UX             62
HETNAM     6UX 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-y
HETNAM   2 6UX l]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
FORMUL      6UX    C25 H22 F3 N7 O4 S1

RESIDUE   6UY     42
CONECT      C1     3 N1   C8   O1
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      N1     3 C1   C2   H5
CONECT      N2     2 C10  C11
CONECT      N3     2 C12  C13
CONECT      N4     3 C13  H6   H7
CONECT      C8     4 C1   O2   C14  H8
CONECT      O1     1 C1
CONECT      F1     1 C5
CONECT      O2     2 C8   C9
CONECT      C9     3 O2   C10  O3
CONECT      C10    3 N2   C9   C13
CONECT      C11    3 N2   C12  H9
CONECT      C12    3 N3   C11  H10
CONECT      C13    3 N3   N4   C10
CONECT      O3     1 C9
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C14  C18  H15
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 N1
CONECT      H6     1 N4
CONECT      H7     1 N4
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    6UY             42
HETNAM     6UY [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-ph
HETNAM   2 6UY enyl-ethyl] 3-azanylpyrazine-2-carboxylate
FORMUL      6UY    C19 H15 F1 N4 O3

RESIDUE   6UZ     76
CONECT      C2     4 O2   C1   C3   H1
CONECT      C4     4 C5   O4   C3   H2
CONECT      C5     4 C4   C6   O5   H3
CONECT      C6     4 C5   O6   H4   H5
CONECT      O2     2 C2   H6
CONECT      O4     2 C4   H7
CONECT      C1     4 C2   O1   O5   H8
CONECT      C3     4 C2   C4   O3   H9
CONECT      O1     2 C1   C4'
CONECT      O3     2 C3   H10
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H11
CONECT      C1'    4 C2'  O1'  O5'  H12
CONECT      C2'    4 C1'  C3'  O2'  H13
CONECT      C3'    4 C2'  C4'  O3'  H14
CONECT      C4'    4 O1   C3'  C5'  H15
CONECT      C5'    4 C4'  C6'  O5'  H16
CONECT      C6'    4 C5'  O6'  H17  H18
CONECT      O1'    2 C1'  CA
CONECT      O3'    2 C3'  H19
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H20
CONECT      O2'    2 C2'  H21
CONECT      CA     4 O1'  CB   H22  H23
CONECT      CB     4 CA   CC   H24  H25
CONECT      CC     4 CB   CD   H26  H27
CONECT      CD     4 CC   CF   H28  H29
CONECT      CF     4 CD   CG   H30  H31
CONECT      CG     4 CF   CH   H32  H33
CONECT      CH     4 CG   CI   H34  H35
CONECT      CI     4 CH   CJ   H36  H37
CONECT      CJ     4 CI   CK   H38  H39
CONECT      CK     3 CJ   CL   H40
CONECT      CL     3 CK   H41  H42
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O2
CONECT      H7     1 O4
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 O3
CONECT      H11    1 O6
CONECT      H12    1 C1'
CONECT      H13    1 C2'
CONECT      H14    1 C3'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C6'
CONECT      H18    1 C6'
CONECT      H19    1 O3'
CONECT      H20    1 O6'
CONECT      H21    1 O2'
CONECT      H22    1 CA
CONECT      H23    1 CA
CONECT      H24    1 CB
CONECT      H25    1 CB
CONECT      H26    1 CC
CONECT      H27    1 CC
CONECT      H28    1 CD
CONECT      H29    1 CD
CONECT      H30    1 CF
CONECT      H31    1 CF
CONECT      H32    1 CG
CONECT      H33    1 CG
CONECT      H34    1 CH
CONECT      H35    1 CH
CONECT      H36    1 CI
CONECT      H37    1 CI
CONECT      H38    1 CJ
CONECT      H39    1 CJ
CONECT      H40    1 CK
CONECT      H41    1 CL
CONECT      H42    1 CL
END   
HET    6UZ             76
HETSYN     6UZ (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2
HETSYN   2 6UZ ~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis
HETSYN   3 6UZ (oxidanyl )-6-undec-10-enoxy-oxan-3-yl]oxy-oxane-3,4,5-
HETSYN   4 6UZ triol
HETNAM     6UZ omega-undecylenyl-beta-D-maltopyranoside
FORMUL      6UZ    C23 H42 O11

RESIDUE   6V0     73
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   H1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H62A H61A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   H2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H52N H51N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H72N H71N
CONECT      C4N    3 C3N  C5N H42N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    4 N1N  C5N H382  H6N
xxCONECT      H1     1 O1A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H62A    1 N6A
CONECT     H61A    1 N6A
CONECT      H2A    1 C2A
xxCONECT      H2     1 O2N
CONECT     H52N    1 C5D
CONECT     H51N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H72N    1 N7N
CONECT     H71N    1 N7N
CONECT     H42N    1 C4N
CONECT      H5N    1 C5N
CONECT     H382    1 C6N
CONECT      H6N    1 C6N
END   
HET    6V0             73
HETSYN     6V0 6DHNAD
HETNAM     6V0 [[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-py
HETNAM   2 6V0 ridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidan
HETNAM   3 6V0 yl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopur
HETNAM   4 6V0 in-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen p
HETNAM   5 6V0 hosphate
FORMUL      6V0    C21 H29 N7 O14 P2

RESIDUE   6V1     30
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2   C5   H7
CONECT      C2     3 C1   N3   O7
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5   O8
CONECT      C5     4 C1   C4   H8   H9
CONECT      C6     4 N3   C3   H10  H11
CONECT      O7     1 C2
CONECT      O8     1 C4
CONECT      C3     4 C6   H12  H13  H14
CONECT      O1     2 C    H15
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 O1
END   
HET    6V1             30
HETNAM     6V1 (2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylide
HETNAM   2 6V1 ne)pyrrolidin-3-yl]sulfanyl-propanoic acid
FORMUL      6V1    C9 H14 N2 O4 S1

RESIDUE   6V2     68
CONECT      O3     1 S
CONECT      S      4 O3   O2   C20  N4
CONECT      O2     1 S
CONECT      C20    4 S    C21 H201 H202
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      N4     3 S    C12  H4
CONECT      C12    4 N4   C13  C11  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    3 C12  O1   N
CONECT      O1     1 C11
CONECT      N      3 C11  C    C1
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C1     4 N    C2  H11C H12C
CONECT      C2     3 C1   O    N1
CONECT      O      1 C2
CONECT      N1     3 C2   C3   H1
CONECT      C3     4 N1   C4  H31C H32C
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C10  C6
CONECT      C10    3 C7   N3   N2
CONECT      N3     2 C10  H3
CONECT      N2     3 C10 H21N H22N
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H4     1 N4
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 N1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    6V2             68
HETNAM     6V2 (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphen
HETNAM   2 6V2 yl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanam
HETNAM   3 6V2 ide
FORMUL      6V2    C27 H31 N5 O4 S1

RESIDUE   6V3     65
CONECT      C1     3 C2   C5   N11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   N18
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C5   C9   H6
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C12  N14  H9   H10
CONECT      C15    4 N14  C16  H11  H12
CONECT      N11    3 C1   C12  C16
CONECT      N14    3 C13  C15  C17
CONECT      C16    4 C15  N11  H14  H15
CONECT      C17    4 N14  H16  H17  H18
CONECT      N18    3 C8   C19  H19
CONECT      C19    3 N18  N20  O21
CONECT      N20    3 C19  C22  H20
CONECT      O21    1 C19
CONECT      C22    3 N20  C23  C27
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C22  C26  H24
CONECT      O28    2 C25  C29
CONECT      C29    3 O28  C30  C33
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  N32  H26
CONECT      N32    2 C31  C34
CONECT      C33    3 C29  C34  C37
CONECT      C34    3 N32  C33  N35
CONECT      N35    3 C34  C36  H27
CONECT      C36    3 N35  C37  H28
CONECT      C37    3 C33  C36  H29
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N18
CONECT      H20    1 N20
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 N35
CONECT      H28    1 C36
CONECT      H29    1 C37
END   
HET    6V3             65
HETNAM     6V3 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(
HETNAM   2 6V3 4-methylpiperazin-1-yl)naphthalen-2-yl)urea
FORMUL      6V3    C29 H28 N6 O2

RESIDUE   6V4     77
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   O8   N9
CONECT      C12    4 C13  N9   H4   H5
CONECT      C13    4 C12  N14  H6   H7
CONECT      C15    4 N14  C16  H8   H9
CONECT      O8     1 C7
CONECT      N9     3 C7   C12  C16
CONECT      O10    2 C3   C26
CONECT      N11    3 C4   C18  H10
CONECT      N14    3 C13  C15  C17
CONECT      C16    4 C15  N9   H12  H13
CONECT      C17    4 N14  H14  H15  H16
CONECT      C18    3 N11  C19  O20
CONECT      C19    3 C18  C22  N24
CONECT      O20    1 C18
CONECT      S21    2 C22  C23
CONECT      C22    3 C19  S21  H17
CONECT      C23    3 S21  N24  C25
CONECT      N24    2 C19  C23
CONECT      C25    3 C23  C29  C33
CONECT      C26    4 O10  C27  C28  H18
CONECT      C27    4 C26  H19  H20  H21
CONECT      C28    4 C26  H22  H23  H24
CONECT      C29    3 C25  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C30  C32  H27
CONECT      C32    3 C31  C33  N34
CONECT      C33    3 C25  C32  H28
CONECT      N34    3 C32  C35  H29
CONECT      C35    3 N34  N36  O37
CONECT      N36    3 C35  C38  H30
CONECT      O37    1 C35
CONECT      C38    3 N36  C39  C43
CONECT      C39    3 C38  C40  H31
CONECT      C40    3 C39  C41  H32
CONECT      C41    3 C40  C42  H33
CONECT      C42    3 C41  C43  H34
CONECT      C43    3 C38  C42  H35
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N11
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C22
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C33
CONECT      H29    1 N34
CONECT      H30    1 N36
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C42
CONECT      H35    1 C43
END   
HET    6V4             77
HETNAM     6V4 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl
HETNAM   2 6V4 )-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide
FORMUL      6V4    C32 H34 N6 O4 S1

RESIDUE   6V5     75
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O11
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   O8   N9
CONECT      C12    4 C13  C14  O11  H4
CONECT      C13    4 C12  H5   H6   H7
CONECT      C14    4 C12  H8   H9   H10
CONECT      C15    4 N9   C16  H11  H12
CONECT      O8     1 C7
CONECT      N9     3 C7   C15  C19
CONECT      N10    3 C4   C21  H13
CONECT      O11    2 C3   C12
CONECT      C16    4 C15  N17  H14  H15
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19  H17  H18
CONECT      C19    4 N9   C18  H19  H20
CONECT      C20    4 N17  H21  H22  H23
CONECT      C21    3 N10  C22  O23
CONECT      C22    3 C21  N24  C27
CONECT      O23    1 C21
CONECT      N24    2 C22  C25
CONECT      C25    3 N24  S26  C28
CONECT      S26    2 C25  C27
CONECT      C27    3 C22  S26  H24
CONECT      C28    3 C25  C29  C33
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C30  C32  H27
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C28  C32  H28
CONECT      C34    3 C32  N35  O36
CONECT      N35    3 C34  C37  H29
CONECT      O36    1 C34
CONECT      C37    3 N35  C38  C42
CONECT      C38    3 C37  C39  H30
CONECT      C39    3 C38  C40  H31
CONECT      C40    3 C39  C41  H32
CONECT      C41    3 C40  C42  H33
CONECT      C42    3 C37  C41  H34
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 N10
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C33
CONECT      H29    1 N35
CONECT      H30    1 C38
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C42
END   
HET    6V5             75
HETNAM     6V5 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl
HETNAM   2 6V5 )-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide
FORMUL      6V5    C32 H33 N5 O4 S1

RESIDUE   6V6    122
CONECT      C2     4 C1   O1   H1   H2
CONECT      C3     4 C4   O4   H3   H4
CONECT      O3     1 P1
CONECT      C4     4 C3   C5   O5   H5
CONECT      C5     4 C4   O6   H6   H7
CONECT      P1     4 O3   O1   O2   O4
CONECT      C1     4 C2   C6   O7   H8
CONECT      O1     2 C2   P1
CONECT      O2     2 P1   H11
CONECT      O4     2 C3   P1
CONECT      O5     2 C4   H12
CONECT      O6     2 C5   H13
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
xxCONECT      H11    1 O2
CONECT      H12    1 O5
CONECT      H13    1 O6
CONECT      C6     4 C1   O9   H9   H10
CONECT      O7     2 C1   C24
CONECT      O9     2 C6   C8
CONECT      C8     3 O9   C9   O8
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  C20  H36  H37
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  H44  H45  H46
CONECT      O8     1 C8
CONECT      C24    3 O7   O10  C25
CONECT      O10    1 C24
CONECT      C25    4 C24  C26  H47  H48
CONECT      C26    4 C25  C27  H49  H50
CONECT      C27    4 C26  C28  H51  H52
CONECT      C28    4 C27  C29  H53  H54
CONECT      C29    4 C28  C30  H55  H56
CONECT      C30    4 C29  C31  H57  H58
CONECT      C31    4 C30  C32  H59  H60
CONECT      C32    3 C31  C33  H61
CONECT      C33    3 C32  C34  H62
CONECT      C34    4 C33  C35  H63  H64
CONECT      C35    4 C34  C36  H65  H66
CONECT      C36    4 C35  C37  H67  H68
CONECT      C37    4 C36  C38  H69  H70
CONECT      C38    4 C37  C39  H71  H72
CONECT      C39    4 C38  H73  H74  H75
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C23
CONECT      H47    1 C25
CONECT      H48    1 C25
CONECT      H49    1 C26
CONECT      H50    1 C26
CONECT      H51    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H55    1 C29
CONECT      H56    1 C29
CONECT      H57    1 C30
CONECT      H58    1 C30
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C34
CONECT      H64    1 C34
CONECT      H65    1 C35
CONECT      H66    1 C35
CONECT      H67    1 C36
CONECT      H68    1 C36
CONECT      H69    1 C37
CONECT      H70    1 C37
CONECT      H71    1 C38
CONECT      H72    1 C38
CONECT      H73    1 C39
CONECT      H74    1 C39
CONECT      H75    1 C39
CONECT      H8     1 C1
END   
HET    6V6            122
HETNAM     6V6 [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl
HETNAM   2 6V6 -phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecano
HETNAM   3 6V6 ate
FORMUL      6V6    C38 H73 O10 P1

RESIDUE   6V7     58
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  C10
CONECT      N20    3 C18  C21  H1
CONECT      C21    4 N20  B26  C22  H2
CONECT      B26    3 C21  O28  O27
CONECT      O28    2 B26  H3
CONECT      O27    2 B26  H4
CONECT      C22    4 C21  C8   H5   H6
CONECT      C10    4 C18  N9   C9   H7
CONECT      N9     3 C10  C7   H8
CONECT      C7     3 N9   O8   C2
CONECT      O8     1 C7
CONECT      C2     3 C7   N3   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C15
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C1   H10
CONECT      C1     3 C2   C6   H11
CONECT      C8     4 C22  C3   C12  H12
CONECT      C9     4 C10  C11  O12  H13
CONECT      C11    4 C9   H14  H15  H16
CONECT      O12    2 C9   H17
CONECT      C15    3 C4   C16  C24
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  C19  H19
CONECT      C19    3 C17  C20  H20
CONECT      C20    3 C19  C24  H21
CONECT      C24    3 C15  C20  H22
CONECT      C3     4 C8   H23  H24  H25
CONECT      C12    4 C8   H26  H27  H28
CONECT      H1     1 N20
CONECT      H2     1 C21
CONECT      H3     1 O28
CONECT      H4     1 O27
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C10
CONECT      H8     1 N9
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 O12
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C24
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
END   
HET    6V7             58
HETNAM     6V7 [(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-ph
HETNAM   2 6V7 enylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]bor
HETNAM   3 6V7 onic acid
FORMUL      6V7    C21 H28 B1 N3 O5

RESIDUE   6V8     42
CONECT      N9     3 C10  C7   H1
CONECT      C4     3 C5   C3   H2
CONECT      C2     3 C7   C3   C1
CONECT      C6     3 C5   CL6  C1
CONECT      C5     3 C4   C6   H3
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  C10
CONECT      N20    3 C18  C21  H4
CONECT      C21    4 N20  B26  C22  H5
CONECT      B26    3 C21  O28  O27
CONECT      O28    2 B26  H6
CONECT      O27    2 B26  H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C23    4 C22  C25  C24  H10
CONECT      C25    4 C23  H11  H12  H13
CONECT      C24    4 C23  H14  H15  H16
CONECT      C10    4 N9   C18  H17  H18
CONECT      C7     3 N9   C2   O8
CONECT      O8     1 C7
CONECT      C3     3 C4   C2   CL3
CONECT      CL3    1 C3
CONECT      CL6    1 C6
CONECT      C1     3 C2   C6   H19
CONECT      H1     1 N9
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N20
CONECT      H5     1 C21
CONECT      H6     1 O28
CONECT      H7     1 O27
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C1
END   
HET    6V8             42
HETNAM     6V8 [(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]
HETNAM   2 6V8 ethanoylamino]-3-methyl-butyl]boronic acid
FORMUL      6V8    C14 H19 B1 Cl2 N2 O4

RESIDUE   6V9     14
CONECT      C1     3 C2   S    N1
CONECT      C2     4 C1   H1   H2   H3
CONECT      C4     3 O1   C3   O2
CONECT      O1     1 C4
CONECT      C3     3 C4   S    C21
CONECT      S      2 C1   C3
CONECT      N1     2 C1   C21
CONECT      C21    3 C3   N1   H5
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C21
CONECT      O2     2 C4   H4
CONECT      H4     1 O2
END   
HET    6V9             14
HETNAM     6V9 2-methyl-1,3-thiazole-5-carboxylic acid
FORMUL      6V9    C5 H5 N1 O2 S1

RESIDUE   6VA     34
CONECT      N3     3 C13  H1   H2
CONECT      C14    4 C15  C13  H4   H5
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C15  C19  H10
CONECT      C22    4 C24  C23  C21  O6
CONECT      C24    4 C22  H11  H12  H13
CONECT      C13    4 N3   C14  C21  H14
CONECT      C23    4 C22  H15  H16  H17
CONECT      C21    4 C22  C13  O5   H18
CONECT      O6     2 C22  H19
CONECT      O5     2 C21  H20
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C13
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C21
CONECT      H19    1 O6
CONECT      H20    1 O5
END   
HET    6VA             34
HETNAM     6VA (3~{R},4~{S})-4-azanyl-2-methyl-5-phenyl-pentane-2,3-di
HETNAM   2 6VA ol
FORMUL      6VA    C12 H19 N1 O2

RESIDUE   6VB     68
CONECT      O2     2 S    H21
CONECT      O3     1 S
CONECT      C7     3 C8   C6   C27
CONECT      C8     4 C7   C9   H1   H2
CONECT      C9     3 C8   C10  C26
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  S2
CONECT      C12    3 C11  C13  H4
CONECT      O13    1 S3
CONECT      C14    4 C15  C13  H5   H6
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  BR1
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C25  C20
CONECT      C21    3 C22  C20  C
CONECT      C22    3 C21  C23  H9
CONECT      O15    1 S3
CONECT      S3     4 O13  O15  O14  C5
CONECT      O14    2 S3   H22
CONECT      C5     3 S3   C4   C6
CONECT      C4     3 C5   C3   H10
CONECT      C6     3 C7   C5   H11
CONECT      C27    3 C7   O12  C3
CONECT      O12    2 C27  H12
CONECT      C3     3 C4   C27  C2
CONECT      C2     4 C3   C1   H13  H14
CONECT      C26    3 C9   O8   C13
CONECT      O8     2 C26  H15
CONECT      C13    3 C12  C14  C26
CONECT      S2     4 C11  O10  O11  O9
CONECT      O10    1 S2
CONECT      O11    2 S2   H23
CONECT      O9     1 S2
CONECT      C25    3 C15  C19  O4
CONECT      O4     2 C25  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C      3 C21  O    C1
CONECT      O      2 C    H19
CONECT      C23    3 C22  C24  S
CONECT      C24    3 C23  C1   H20
CONECT      C1     3 C2   C    C24
CONECT      S      4 O2   O3   C23  O1
CONECT      O1     1 S
CONECT      BR1    1 C17
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C22
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 O12
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 O8
CONECT      H16    1 O4
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 O
CONECT      H20    1 C24
CONECT      H21    1 O2
CONECT      H22    1 O14
CONECT      H23    1 O11
END   
HET    6VB             68
HETNAM     6VB Bromo-trisulfonatocalix[4]arene
FORMUL      6VB    C28 H23 Br1 O13 S3

RESIDUE   6VC     68
CONECT      C5     4 C6   C8   H1   H2
CONECT      C6     4 C5   C1   H3   H4
CONECT      C8     3 C5   O2   N2
CONECT      O2     1 C8
CONECT      N2     3 C8   C9   H5
CONECT      C9     4 N2   C10  C12  H6
CONECT      C10    4 C9   O3   H7   H8
CONECT      O3     2 C10  H9
CONECT      C12    3 C9   O4   N3
CONECT      O4     1 C12
CONECT      N3     3 C12  C13  H10
CONECT      C13    4 N3   C21  C14  H11
CONECT      C21    4 C13  C22  O5   H12
CONECT      C22    4 C21  C23  O6   C24
CONECT      C23    4 C22  H13  H14  H15
CONECT      O6     2 C22  H16
CONECT      C24    4 C22  O8   H17  H18
CONECT      O5     2 C21  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C15    4 C14  C16  C20  H22
CONECT      C16    4 C15  H23  H24  H25
CONECT      C20    4 C15  H26  H27  H28
CONECT      C1     4 C6   C2   H29  H30
CONECT      C2     4 C1   C3   H31  H32
CONECT      C3     4 C2   C4   C7   H33
CONECT      C4     4 C3   H34  H35  H36
CONECT      C7     4 C3   H37  H38  H39
CONECT      O8     2 C24  H40
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N2
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 O3
CONECT      H10    1 N3
CONECT      H11    1 C13
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 O6
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 O5
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C7
CONECT      H38    1 C7
CONECT      H39    1 C7
CONECT      H40    1 O8
END   
HET    6VC             68
HETSYN     6VC Dihydroeponemycin bound form
HETNAM     6VC ~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,
HETNAM   2 6VC 3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidany
HETNAM   3 6VC lidene-propan-2-yl]-6-methyl-heptanamide
FORMUL      6VC    C20 H40 N2 O6

RESIDUE   6VD     24
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C8
CONECT      C6     3 C4   C5   N12
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C5   C7   O13
CONECT      C9     3 C7   C11  N12
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    4 C9   C10 H111 H112
CONECT      N12    2 C6   C9
CONECT      O13    2 C8   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    6VD             24
HETNAM     6VD 2-ETHYL-4(1H)-QUINOLINONE
FORMUL      6VD    C11 H11 N1 O1

RESIDUE   6VF     29
CONECT      C2     3 C4   C20  C21
CONECT      C4     3 C2   C7   H1
CONECT      C12    3 C21  C10  H2
CONECT      C20    4 C2   C3   H3   H4
CONECT      C21    3 C2   C12  H5
CONECT      C22    4 C1   O3   H6   H7
CONECT      C1     4 C22  O2   C3   H8
CONECT      O2     2 C1   H9
CONECT      C3     4 C20  C1   N4   H10
CONECT      N4     3 C3   H11  H12
CONECT      C7     3 C4   C10  H14
CONECT      C10    3 C12  C7   O1
CONECT      O1     2 C10  H15
CONECT      O3     2 C22  H16
CONECT      H1     1 C4
CONECT      H2     1 C12
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C1
CONECT      H9     1 O2
CONECT      H10    1 C3
CONECT      H11    1 N4
CONECT      H12    1 N4
CONECT      H14    1 C7
CONECT      H15    1 O1
CONECT      H16    1 O3
END   
HET    6VF             29
HETNAM     6VF (2~{R},3~{S})-3-azanyl-4-(4-hydroxyphenyl)butane-1,2-di
HETNAM   2 6VF ol
FORMUL      6VF    C10 H15 N1 O3

RESIDUE   6VG     50
CONECT      P24    4 O26  O23  O27  O2
CONECT      O26    2 P24  H1
CONECT      O23    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H2   H3
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H4   H5   H6
CONECT      C31    4 C29  H7   H8   H9
CONECT      C32    4 C29  O33  C34  H10
CONECT      O33    2 C32  H11
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H12
CONECT      C37    4 N36  C38  H13  H14
CONECT      C38    4 C37  C39  H15  H16
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H17
CONECT      C42    4 N41  C43  H18  H19
CONECT      C43    4 C42  S1   H20  H21
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H22  H23  H24
CONECT      O2     2 P24  H25
xxCONECT      H1     1 O26
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 O33
CONECT      H12    1 N36
CONECT      H13    1 C37
CONECT      H14    1 C37
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 N41
CONECT      H18    1 C42
CONECT      H19    1 C42
CONECT      H20    1 C43
CONECT      H21    1 C43
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C2
xxCONECT      H25    1 O2
END   
HET    6VG             50
HETNAM     6VG ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphon
HETNAM   2 6VG ooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
FORMUL      6VG    C13 H25 N2 O8 P1 S1

RESIDUE   6VH     82
CONECT      C1     4 O1   C2   C10  H1
CONECT      F1     1 C26
CONECT      O1     2 C1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      F2     1 C26
CONECT      O2     2 C3   H5
CONECT      C3     4 C2   O2   C4   H6
CONECT      F3     1 C26
CONECT      O3     2 C24  H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      F4     1 C25
CONECT      O4     2 C30  H10
CONECT      C5     3 C4   C6   C10
CONECT      F5     1 C25
CONECT      C6     3 C5   C7   H12
CONECT      F6     1 C25
CONECT      C7     3 C6   C8   H14
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H17  H18
CONECT      C10    3 C1   C5   C33
CONECT      C11    4 C9   C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C13  C16  C20  H29
CONECT      C18    4 C13  H30  H31  H32
CONECT      C20    4 C17  C21  C27  H33
CONECT      C21    4 C20  C22  H34  H35
CONECT      C22    2 C21  C23
CONECT      C23    2 C22  C24
CONECT      C24    4 O3   C23  C25  C26
CONECT      C25    4 F4   F5   F6   C24
CONECT      C26    4 F1   F2   F3   C24
CONECT      C27    4 C20  C28  H36  H37
CONECT      C28    2 C27  C29
CONECT      C29    2 C28  C30
CONECT      C30    4 O4   C29  C31  C32
CONECT      C31    4 C30  H40  H41  H42
CONECT      C32    4 C30  H43  H44  H45
CONECT      C33    3 C10  H46  H47
CONECT      H1     1 C1
CONECT      H2     1 O1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H12    1 C6
CONECT      H14    1 C7
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C21
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C31
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H45    1 C32
CONECT      H46    1 C33
CONECT      H47    1 C33
END   
HET    6VH             82
HETNAM     6VH (1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7
HETNAM   2 6VH ~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-
HETNAM   3 6VH 2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6
HETNAM   4 6VH -yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]et
HETNAM   5 6VH hylidene]-4-methylidene-cyclohexane-1,3-diol
FORMUL      6VH    C32 H40 F6 O4

RESIDUE   6VJ     78
CONECT      O5     2 S1   H26
CONECT      S1     4 O5   O6   O7   C17
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      C17    3 S1   C18  C16
CONECT      C18    3 C17  C19  H1
CONECT      C19    3 C18  C25  C20
CONECT      C25    3 C19  O4   C15
CONECT      O4     2 C25  H2
CONECT      C20    4 C19  C21  H3   H4
CONECT      C21    3 C20  C22  C
CONECT      C22    3 C21  C23  H5
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C33  C29
CONECT      C33    3 C28  C32  H6
CONECT      C32    3 C33  C31  H7
CONECT      C31    3 C32  C30  H8
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C28  C30  H10
CONECT      C24    3 C23  C1   H11
CONECT      C1     3 C24  C    C2
CONECT      C      3 C21  C1   O
CONECT      O      2 C    H12
CONECT      C2     4 C1   C3   H13  H14
CONECT      C3     3 C2   C27  C4
CONECT      C27    3 C3   O12  C7
CONECT      O12    2 C27  H15
CONECT      C4     3 C3   C5   H16
CONECT      C16    3 C17  C15  H17
CONECT      C15    3 C25  C16  C14
CONECT      C14    4 C15  C13  H18  H19
CONECT      C13    3 C14  C26  C12
CONECT      C26    3 C13  O8   C9
CONECT      O8     2 C26  H20
CONECT      C12    3 C13  C11  H21
CONECT      C11    3 C12  S2   C10
CONECT      S2     4 C11  O9   O11  O10
CONECT      O9     2 S2   H27
CONECT      O11    1 S2
CONECT      O10    1 S2
CONECT      C10    3 C11  C9   H22
CONECT      C9     3 C26  C10  C8
CONECT      C8     4 C9   C7   H23  H24
CONECT      C7     3 C27  C8   C6
CONECT      C6     3 C7   C5   H25
CONECT      C5     3 C4   C6   S3
CONECT      S3     4 C5   O15  O14  O13
CONECT      O15    1 S3
CONECT      O14    1 S3
CONECT      O13    2 S3   H28
CONECT      H1     1 C18
CONECT      H2     1 O4
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C33
CONECT      H7     1 C32
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C24
CONECT      H12    1 O
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 O12
CONECT      H16    1 C4
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 O8
CONECT      H21    1 C12
CONECT      H22    1 C10
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C6
CONECT      H26    1 O5
CONECT      H27    1 O9
CONECT      H28    1 O13
END   
HET    6VJ             78
HETNAM     6VJ Phenyl-trisulfonatocalix[4]arene
FORMUL      6VJ    C34 H28 O13 S3

RESIDUE   6VK     51
CONECT      O      1 C4
CONECT      C4     3 O    C5   C3
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   N
CONECT      C7     4 C6   C1   H1   H2
CONECT      C1     4 C7   C2   C    C3
CONECT      C2     4 C1   H3   H4   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      C3     4 C4   C1   H9   H10
CONECT      C14    4 C5   C15  C16  C13
CONECT      C15    4 C14  H11  H12  H13
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C16  C20  H18
CONECT      C13    3 C14  C9   C8
CONECT      C9     3 C13  C10  N2
CONECT      C10    4 C9   C11  C12  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C10  C11  H22  H23
CONECT      N2     3 C9   N1   H24
CONECT      N1     2 N2   C8
CONECT      C8     3 C13  N1   N
CONECT      N      3 C6   C8   H25
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 N2
CONECT      H25    1 N
END   
HET    6VK             51
HETNAM     6VK (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-
HETNAM   2 6VK tetrahydropyrazolo[3,4-b]quinolin-5-one
FORMUL      6VK    C22 H25 N3 O1

RESIDUE   6VL     47
CONECT      C29    4 C31  C15  H1   H2
CONECT      C26    3 C25  C27  H3
CONECT      C25    3 C26  C24  H4
CONECT      C28    3 C27  C30  H5
CONECT      C27    3 C26  C28  H6
CONECT      C24    3 C25  C30  H7
CONECT      C23    3 C15  C6   C5
CONECT      C31    4 C29  H8   H9   H10
CONECT      C15    4 C29  C23  C8   C30
CONECT      C14    4 C11  C7   H11  H12
CONECT      C6     3 C23  N2   N1
CONECT      C9     3 O    C10  C8
CONECT      C11    4 C14  C12  C10  C13
CONECT      C12    4 C11  H13  H14  H15
CONECT      O      1 C9
CONECT      C10    4 C9   C11  H16  H17
CONECT      C13    4 C11  H18  H19  H20
CONECT      C7     3 C14  N2   C8
CONECT      N2     3 C6   C7   H24
CONECT      N1     2 C6   N
CONECT      N      3 N1   C5   H21
CONECT      C5     3 C23  N    H22
CONECT      C8     3 C15  C9   C7
CONECT      C30    3 C28  C24  C15
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C24
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H22    1 C5
CONECT      H24    1 N2
CONECT      H21    1 N
END   
HET    6VL             47
HETNAM     6VL (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydr
HETNAM   2 6VL opyrazolo[3,4-b]quinolin-5-one
FORMUL      6VL    C20 H23 N3 O1

RESIDUE   6VM     59
CONECT      C1     4 C2   C3   C4   C
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   H4   H5   H6
CONECT      C4     4 C1   C5   H7   H8
CONECT      C5     3 C4   C23  N
CONECT      C6     3 C23  N1   N2
CONECT      C12    4 C11  H9   H10  H11
CONECT      C13    4 C11  H12  H13  H14
CONECT      C14    4 C7   C11  H15  H16
CONECT      C24    3 C25  C30  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      O      1 C9
CONECT      C9     3 O    C8   C10
CONECT      C8     3 C9   C7   C15
CONECT      C7     3 C14  C8   N2
CONECT      C11    4 C12  C13  C14  C10
CONECT      C10    4 C9   C11  H22  H23
CONECT      C15    4 C8   C29  C30  C23
CONECT      C29    4 C15  H24  H25  H26
CONECT      C30    3 C24  C15  C28
CONECT      C28    3 C27  C30  H27
CONECT      C23    3 C5   C6   C15
CONECT      C      4 C1   H28  H29  H30
CONECT      N      3 C5   N1   H31
CONECT      N1     2 C6   N
CONECT      N2     3 C6   C7   H21
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C28
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 N
CONECT      H21    1 N2
END   
HET    6VM             59
HETNAM     6VM (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl
HETNAM   2 6VM -2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
FORMUL      6VM    C24 H31 N3 O1

RESIDUE   6VN     64
CONECT      C1     3 C3   N1   C
CONECT      C2     3 C4   C    H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C5   C7
CONECT      C8     3 C9   C10  C14
CONECT      C9     3 C8   C11  H3
CONECT      C10    3 C8   C12  H4
CONECT      C11    3 C9   C13  H5
CONECT      C12    3 C10  C13  H6
CONECT      C13    3 C11  C12  N2
CONECT      C14    4 C8   C24  C25  H7
CONECT      C15    4 C16  C17  H8   H9
CONECT      C16    4 C15  C18  C23  C22
CONECT      C17    4 C15  C19  N1   H10
CONECT      C18    4 C16  C20  H11  H12
CONECT      C19    4 C17  C20  H13  H14
CONECT      C20    4 C18  C19  C21  H15
CONECT      C21    4 C20  H16  H17  H18
CONECT      C24    4 C14  H19  H20  H21
CONECT      C25    4 C14  H22  H23  H24
CONECT      C23    4 C16  H25  H26  H27
CONECT      C22    4 C16  H28  H29  H30
CONECT      N1     3 C1   C17  C6
CONECT      C5     3 C3   C4   H31
CONECT      C7     3 C4   O1   O
CONECT      O1     2 C7   H32
CONECT      O      1 C7
CONECT      C      3 C1   C2   N
CONECT      N      2 C    C6
CONECT      C6     3 N1   N    N2
CONECT      N2     3 C13  C6   H33
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C5
CONECT      H32    1 O1
CONECT      H33    1 N2
END   
HET    6VN             64
HETNAM     6VN 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-t
HETNAM   2 6VN rimethylcyclohexyl]benzimidazole-5-carboxylic acid
FORMUL      6VN    C26 H33 N3 O2

RESIDUE   6VO     33
CONECT      C13    4 C14  N3   C21  H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C16    4 C15  H4   H5   H6
CONECT      C20    4 C15  H7   H8   H9
CONECT      C15    4 C14  C16  C20  H10
CONECT      N3     3 C13  H11  H12
CONECT      C21    4 C13  C22  O5   H14
CONECT      C22    4 C21  C23  O6   C24
CONECT      C23    4 C22  H15  H16  H17
CONECT      O6     2 C22  H18
CONECT      C24    4 C22  H19  H20  H21
CONECT      O5     2 C21  H22
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C15
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 O6
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 O5
END   
HET    6VO             33
HETNAM     6VO (3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol
FORMUL      6VO    C9 H21 N1 O2

RESIDUE   6VP     16
CONECT      NAA    1 CAE
CONECT      CAE    2 NAA  CAJ
CONECT      CAJ    3 CAE  CAH  CAI
CONECT      CAH    3 CAJ  CAK  H1
CONECT      CAI    3 CAJ  OAB  CAF
CONECT      OAB    2 CAI  H2
CONECT      CAF    3 CAI  CAG  H3
CONECT      CAG    3 CAF  CAK  H4
CONECT      CAK    3 CAH  CAG  NAL
CONECT      NAL    3 CAK  OAD  OAC
CONECT      OAD    1 NAL
CONECT      OAC    1 NAL
CONECT      H1     1 CAH
CONECT      H2     1 OAB
CONECT      H3     1 CAF
CONECT      H4     1 CAG
END   
HET    6VP             16
HETSYN     6VP 2-hydroxy-5-nitrobenzonitrile
HETNAM     6VP 5-nitro-2-oxidanyl-benzenecarbonitrile
FORMUL      6VP    C7 H4 N2 O3

RESIDUE   6VQ     91
CONECT      P10    4 O09  O11  S12  O13
CONECT      P14    4 O13  O15  O16  O17
CONECT      P18    4 O17  O19  O20  O21
CONECT      P22    4 O21  O23  S24  O25
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  C57
CONECT      C03    3 N02  N04  H4
CONECT      N04    3 C03  C05  C50
CONECT      C05    4 N04  O06  C48  H5
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08  C46  H6
CONECT      C08    4 C07  O09  H7   H8
CONECT      O09    2 P10  C08
CONECT      O11    1 P10
CONECT      S12    2 P10  H9
CONECT      O13    2 P10  P14
CONECT      O15    1 P14
CONECT      O16    2 P14  H10
CONECT      O17    2 P14  P18
CONECT      O19    1 P18
CONECT      O20    2 P18  H11
CONECT      O21    2 P18  P22
CONECT      O23    1 P22
CONECT      S24    2 P22  H12
CONECT      O25    2 P22  C26
CONECT      C26    4 O25  C27  H13  H14
CONECT      C27    4 C26  O28  C44  H15
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  N30  C42  H16
CONECT      N30    3 C29  C31  C41
CONECT      C31    3 N30  N32  H17
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H18  H19  H20
CONECT      C34    3 N32  C35  C41
CONECT      C35    3 C34  O36  N37
CONECT      O36    1 C35
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  N39  N40
CONECT      N39    3 C38  H21  H22
CONECT      N40    3 C38  C41  H23
CONECT      C41    3 N30  C34  N40
CONECT      C42    4 C29  O43  C44  H24
CONECT      O43    2 C42  H25
CONECT      C44    4 C27  C42  O45  H26
CONECT      O45    2 C44  H27
CONECT      C46    4 C07  O47  C48  H28
CONECT      O47    2 C46  H29
CONECT      C48    4 C05  C46  O49  H30
CONECT      O49    2 C48  H31
CONECT      C50    3 N04  N51  C57
CONECT      N51    3 C50  C52  H32
CONECT      C52    3 N51  N53  N54
CONECT      N53    3 C52  H33  H34
CONECT      N54    2 C52  C55
CONECT      C55    3 N54  O56  C57
CONECT      O56    1 C55
CONECT      C57    3 N02  C50  C55
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 S12
xxCONECT      H10    1 O16
xxCONECT      H11    1 O20
CONECT      H12    1 S24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N39
CONECT      H22    1 N39
CONECT      H23    1 N40
CONECT      H24    1 C42
CONECT      H25    1 O43
CONECT      H26    1 C44
CONECT      H27    1 O45
CONECT      H28    1 C46
CONECT      H29    1 O47
CONECT      H30    1 C48
CONECT      H31    1 O49
CONECT      H32    1 N51
CONECT      H33    1 N53
CONECT      H34    1 N53
END   
HET    6VQ             91
HETNAM     6VQ [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxid
HETNAM   2 6VQ anylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxol
HETNAM   3 6VQ an-2-yl]methoxy-sulfanyl-phosphoryl] [[[(2~{R},3~{S},4~
HETNAM   4 6VQ {R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-p
HETNAM   5 6VQ urin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-s
HETNAM   6 6VQ ulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen ph
HETNAM   7 6VQ osphate
FORMUL      6VQ    C22 H34 N10 O19 P4 S2 2+

RESIDUE   6VR     65
CONECT      C4     4 C2   N5   H1   H2
CONECT      C6     4 C7   N5   C11  H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C15    3 C14  N16  H8
CONECT      C17    3 N16  N18  C27
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    3 C21  C23  O26
CONECT      C24    3 C23  C25  H11
CONECT      C28    4 C27  H12  H13  H14
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     4 C4   C1   C3   H18
CONECT      C3     4 C2   H19  H20  H21
CONECT      N5     3 C4   C6   C12
CONECT      C9     4 C8   N10  H22  H23
CONECT      N10    3 C9   C11  H24
CONECT      C11    4 C6   N10  H26  H27
CONECT      C12    3 N5   O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C15  C12  C19
CONECT      N16    2 C15  C17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  N20
CONECT      N20    3 C21  C19  H28
CONECT      C23    3 C22  C24  H29
CONECT      C25    3 C24  O26  H30
CONECT      O26    2 C22  C25
CONECT      C27    4 C17  C28  C29  C30
CONECT      C29    4 C27  H31  H32  H33
CONECT      C30    4 C27  H34  H35  H36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 N10
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 N20
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C30
END   
HET    6VR             65
HETNAM     6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methy
HETNAM   2 6VR lpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carb
HETNAM   3 6VR oxamide
FORMUL      6VR    C23 H35 N5 O2

RESIDUE   6VS     83
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N6   H3   H4
CONECT      C7     3 N6   N8   C12
CONECT      C13    3 C12  O14  N15
CONECT      C17    4 C16  C18  C19  H5
CONECT      C20    4 C22  N15  C27  H6
CONECT      C22    4 C20  N23  H7   H8
CONECT      C24    4 N23  C25  H9   H10
CONECT      C28    3 C25  O29  N30
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     4 C4   O2   H14  H15
CONECT      N6     3 C5   C7   H16
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  C36
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H17
CONECT      C12    3 C7   C13  C11
CONECT      O14    1 C13
CONECT      N15    3 C13  C20  C16
CONECT      C16    4 C17  N15  H18  H19
CONECT      C18    4 C17  H20  H21  H22
CONECT      C19    4 C17  H23  H24  H25
CONECT      N23    3 C22  C24  H26
CONECT      C25    4 C24  C28  C27  H28
CONECT      C27    4 C20  C25  H29  H30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  C35
CONECT      C31    4 N30  C32  H31  H32
CONECT      C32    4 C31  O33  H33  H34
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35  H35  H36
CONECT      C35    4 N30  C34  H37  H38
CONECT      C36    4 C9   C37  C38  C39
CONECT      C37    4 C36  H39  H40  H41
CONECT      C38    4 C36  H42  H43  H44
CONECT      C39    4 C36  H45  H46  H47
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 N6
CONECT      H17    1 C11
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N23
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 C39
END   
HET    6VS             83
HETNAM     6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methyl
HETNAM   2 6VS propyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpip
HETNAM   3 6VS eridin-3-yl]pyrimidine-5-carboxamide
FORMUL      6VS    C27 H46 N6 O4

RESIDUE   6VT     40
CONECT      C4     3 C1   C5   H1
CONECT      C7     3 C8   N1   H2
CONECT      C6     3 C3   C5   N1
CONECT      C9     3 C1   C10  C14
CONECT      C13    3 C12  C14  H3
CONECT      C8     3 C7   C19  C5
CONECT      C18    4 C15  C17  H4   H5
CONECT      C16    4 C15  C17  H6   H7
CONECT      C19    3 C8   O2   O3
CONECT      C1     3 C4   C9   C2
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C6   C2   H8
CONECT      C5     3 C4   C6   C8
CONECT      N1     3 C7   C6   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C15
CONECT      C14    3 C9   C13  H12
CONECT      CL1    1 C2
CONECT      C15    4 C18  C16  C12  O1
CONECT      C17    4 C18  C16  H13  H14
CONECT      O1     2 C15  H15
CONECT      O2     2 C19  H16
CONECT      O3     1 C19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C3
CONECT      H9     1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 O1
CONECT      H16    1 O2
END   
HET    6VT             40
HETNAM     6VT 6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-in
HETNAM   2 6VT dole-3-carboxylic acid
FORMUL      6VT    C19 H16 Cl1 N1 O3

RESIDUE   6VU     77
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   N7   H5   H6
CONECT      C8     3 N7   N9   C16
CONECT      C10    3 C15  N9   C11
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 C10  N7   C14
CONECT      C20    4 C21  C22  C19  H8
CONECT      C21    4 C20  H9   H10  H11
CONECT      C22    4 C20  H12  H13  H14
CONECT      C28    4 C27  C30  C31  H15
CONECT      C1     4 O2   H16  H17  H18
CONECT      O2     2 C1   C3
CONECT      C3     4 C4   O2   H19  H20
CONECT      N7     3 C6   C8   C15
CONECT      N9     2 C8   C10
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 C8   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C23
CONECT      C19    4 C20  N18  H24  H25
CONECT      C23    4 N18  C25  C30  H26
CONECT      C25    4 C23  N26  H27  H28
CONECT      N26    3 C25  C27  H29
CONECT      C27    4 C28  N26  H31  H32
CONECT      C30    4 C28  C23  H33  H34
CONECT      C31    3 C28  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  C38
CONECT      C34    4 N33  C35  H35  H36
CONECT      C35    4 C34  O36  H37  H38
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38  H39  H40
CONECT      C38    4 N33  C37  H41  H42
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C28
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 N26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C38
CONECT      H42    1 C38
END   
HET    6VU             77
HETNAM     6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5
HETNAM   2 6VU ~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidaz
HETNAM   3 6VU ole-2-carboxamide
FORMUL      6VU    C27 H41 N5 O4

RESIDUE   6VV     17
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  C06  H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C02  C05  O07  H9
CONECT      O07    2 C06  H10
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 O07
END   
HET    6VV             17
HETNAM     6VV (1~{R},2~{R})-cyclopentane-1,2-diol
FORMUL      6VV    C5 H10 O2

RESIDUE   6VW     46
CONECT      C6     4 C5   C1   H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      C4     4 C5   C3   C13  H5
CONECT      C5     4 C6   C4   H6   H7
CONECT      C1     3 C6   C2   O1
CONECT      O1     1 C1
CONECT      C3     3 C2   C4   C10
CONECT      C10    4 C3   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  C16  H13
CONECT      C13    4 C4   C12  C19  H14
CONECT      C16    4 C12  C17  C24  H15
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C13  C18  H18  H19
CONECT      C24    4 C16  C25  H20  H21
CONECT      C25    4 C24  C26  H22  H23
CONECT      C26    4 C17  C25  O27  H24
CONECT      C27    4 C17  H25  H26  H27
CONECT      O27    2 C26  H28
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 O27
END   
HET    6VW             46
HETSYN     6VW 19-nortestosterone
HETNAM     6VW (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-
HETNAM   2 6VW oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{
HETNAM   3 6VW H}-cyclop enta[a]phenanthren-3-one
FORMUL      6VW    C18 H26 O2

RESIDUE   6VX     35
CONECT      O01    2 S02  H12
CONECT      S02    4 O01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    4 S02  C06  C18  H1
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H2
CONECT      C09    3 N08  N10  S17
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  S17
CONECT      S17    2 C09  C16
CONECT      C18    3 C05  C19  C23
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C18  C22  H11
CONECT      H1     1 C05
CONECT      H2     1 N08
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 O01
END   
HET    6VX             35
HETNAM     6VX (1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-
HETNAM   2 6VX 1-phenyl-ethanesulfonic acid
FORMUL      6VX    C15 H12 N2 O4 S2

RESIDUE   6VY     33
CONECT      N01    3 C02  C15 H011
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  S11 H041
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C05  C09 H101
CONECT      S11    4 C04  O12  O13  O14
CONECT      O12    1 S11
CONECT      O13    2 S11  H2
CONECT      O14    1 S11
CONECT      C15    3 N01  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT     H011    1 N01
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT      H2     1 O13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    6VY             33
HETNAM     6VY (1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanes
HETNAM   2 6VY ulfonic acid
FORMUL      6VY    C14 H13 N1 O4 S1

RESIDUE   6VZ     73
CONECT      C1     4 C2   N5   C6   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   N22  H4
CONECT      C11    3 C12  C10  O17
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C9   H6
CONECT      C15    3 C13  N5   O16
CONECT      C18    4 O17  H7   H8   H9
CONECT      C19    4 C10  N20  H10  H11
CONECT      C21    4 N7   H12  H13  H14
CONECT      C23    4 C27  N22  H15  H16
CONECT      C24    4 C25  C26  H17  H18
CONECT      C25    4 C24  N22  H19  H20
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C23  C26  N28
CONECT      C29    3 N28  N30  H21
CONECT      C4     4 C3   N5   H22  H23
CONECT      N5     3 C1   C15  C4
CONECT      C6     3 C1   N7   O8
CONECT      N7     3 C21  C6   H24
CONECT      O8     1 C6
CONECT      C9     3 C14  C10  H25
CONECT      C10    3 C11  C19  C9
CONECT      O16    1 C15
CONECT      O17    2 C11  C18
CONECT      N20    3 C19  H26  H27
CONECT      N22    3 C3   C23  C25
CONECT      N28    2 C27  C29
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  O32
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H30  H31
CONECT      C34    4 C33  C35  H32  H33
CONECT      C35    4 C34  C36  C37  H34
CONECT      C36    4 C35  C37  H35  H36
CONECT      C37    4 C35  C36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 N7
CONECT      H25    1 C9
CONECT      H26    1 N20
CONECT      H27    1 N20
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C37
END   
HET    6VZ             73
HETNAM     6VZ (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbo
HETNAM   2 6VZ nyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido
HETNAM   3 6VZ [3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carbox
HETNAM   4 6VZ amide
FORMUL      6VZ    C27 H36 N6 O4

RESIDUE   6W0     37
CONECT      CAB    4 NAU  H1   H2   H3
CONECT      CAD    3 CAF  CAG  H4
CONECT      CAE    3 CAH  SAN  H5
CONECT      CAH    3 CAE  CAT  H7
CONECT      CAI    3 CAP  CAQ  H9
CONECT      CAO    3 NAL  OAC  CAR
CONECT      CAP    3 CAI  CAK  CAF
CONECT      CAA    4 OAM  H10  H11  H12
CONECT      OAM    2 CAA  CAK
CONECT      CAK    4 CAP  OAM  H13  H14
CONECT      CAF    3 CAD  CAP  H15
CONECT      CAG    3 CAD  CAQ  H16
CONECT      CAQ    3 CAI  CAG  NAL
CONECT      NAL    3 CAO  CAQ  H17
CONECT      OAC    1 CAO
CONECT      CAR    3 CAO  CAJ  NAU
CONECT      CAJ    3 CAR  CAS  H19
CONECT      CAS    3 CAJ  SAN  CAT
CONECT      SAN    2 CAE  CAS
CONECT      CAT    3 CAH  CAS  NAU
CONECT      NAU    3 CAB  CAR  CAT
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H7     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 NAL
CONECT      H19    1 CAJ
END   
HET    6W0             37
HETNAM     6W0 ~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]py
HETNAM   2 6W0 rrole-5-carboxamide
FORMUL      6W0    C16 H16 N2 O2 S1

RESIDUE   6W1     60
CONECT      N1     3 C2   C3   H1
CONECT      C2     3 N1   O    C1
CONECT      O2     2 C13  C14
CONECT      C4     3 C3   C5   H2
CONECT      C6     3 C7   C5   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   C3
CONECT      C9     4 C8   O1   H5   H6
CONECT      C10    3 O1   C20  C11
CONECT      O      1 C2
CONECT      C1     3 C2   C21  N
CONECT      C21    3 C1   C22  H7
CONECT      C22    3 C21  C25  S
CONECT      C25    3 C22  C24  N
CONECT      C24    3 C25  C23  H8
CONECT      C23    3 C24  S    H9
CONECT      S      2 C22  C23
CONECT      N      3 C1   C25  C
CONECT      C      4 N    H10  H11  H12
CONECT      C3     3 N1   C4   C8
CONECT      C5     3 C4   C6   H13
CONECT      O1     2 C9   C10
CONECT      C20    3 C10  C19  H14
CONECT      C19    3 C20  C13  H15
CONECT      C13    3 O2   C19  C12
CONECT      C12    3 C13  C11  H16
CONECT      C11    3 C10  C12  H17
CONECT      C14    4 O2   C15  H18  H19
CONECT      C15    4 C14  C18  C16  H20
CONECT      C18    4 C15  N2   H21  H22
CONECT      N2     3 C18  C17  H23
CONECT      C17    4 N2   C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C5
CONECT      H14    1 C20
CONECT      H15    1 C19
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 N2
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C16
CONECT      H28    1 C16
END   
HET    6W1             60
HETNAM     6W1 4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]
HETNAM   2 6W1 phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamid
HETNAM   3 6W1 e
FORMUL      6W1    C26 H27 N3 O3 S1

RESIDUE   6W2     27
CONECT      O2     1 S
CONECT      S      4 O2   O1   N    C4
CONECT      O1     1 S
CONECT      N      3 S    C7   H
CONECT      C7     3 N    S1   N1
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   C8   H9
CONECT      C8     3 C9   N1   H8
CONECT      N1     2 C7   C8
CONECT      C4     3 S    C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      H      1 N
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    6W2             27
HETNAM     6W2 4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
FORMUL      6W2    C10 H10 N2 O3 S2

RESIDUE   6W3     63
CONECT      CAB    4 NBH  H1   H2   H3
CONECT      CAD    3 CAE  CAG  H4
CONECT      CAE    3 CAD  CAH  H5
CONECT      CAH    3 CAE  CBB  H6
CONECT      CAI    3 CAK  CAY  H7
CONECT      CAL    3 CAZ  CAJ  H8
CONECT      CAM    3 CAF  CBE  H9
CONECT      CAN    3 CBC  CBD  H10
CONECT      CAO    4 CAQ  CBF  H11  H12
CONECT      CAP    4 CAR  CBF  H13  H14
CONECT      CAQ    4 CAO  NBG  H15  H16
CONECT      NBG    3 CAQ  CAA  CAR
CONECT      CAA    4 NBG  H18  H19  H20
CONECT      CAR    4 CAP  NBG  H21  H22
CONECT      CBF    4 CAO  CAP  OAV  H23
CONECT      OAV    2 CBF  CAZ
CONECT      CAZ    3 CAL  OAV  CAK
CONECT      CAJ    3 CAL  CAY  H24
CONECT      CAK    3 CAI  CAZ  H25
CONECT      CAY    3 CAI  CAJ  OAU
CONECT      OAU    2 CAY  CAS
CONECT      CAS    4 OAU  CBA  H26  H27
CONECT      CBA    3 CAS  CAG  CBB
CONECT      CAG    3 CAD  CBA  H28
CONECT      CBB    3 CAH  CBA  NAT
CONECT      NAT    3 CBB  CAX  H29
CONECT      CAX    3 NAT  OAC  CBC
CONECT      OAC    1 CAX
CONECT      CBC    3 CAN  CAX  NBH
CONECT      CBD    3 CAN  SAW  CBE
CONECT      SAW    2 CBD  CAF
CONECT      CAF    3 CAM  SAW  H31
CONECT      CBE    3 CAM  CBD  NBH
CONECT      NBH    3 CAB  CBC  CBE
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CBF
CONECT      H24    1 CAJ
CONECT      H25    1 CAK
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAG
CONECT      H29    1 NAT
CONECT      H31    1 CAF
END   
HET    6W3             63
HETNAM     6W3 4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy
HETNAM   2 6W3 ]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
FORMUL      6W3    C27 H29 N3 O3 S1

RESIDUE   6W4     74
CONECT      N1     3 C5   C15  N2
CONECT      N3     2 C4   N2
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 N1   C4   H1
CONECT      C7     4 C4   C9   C12  H2
CONECT      C15    4 N1   C17  C23  H3
CONECT      C17    4 C15  N20  H4   H5
CONECT      C21    4 C26  N20  C23  H6
CONECT      C26    3 C21  O27  N28
CONECT      N2     2 N1   N3
CONECT      C9     4 C7   C12  H7   H8
CONECT      C12    4 C7   C9   H9   H10
CONECT      N20    3 C17  C21  C57
CONECT      C23    4 C15  C21  H11  H12
CONECT      O27    1 C26
CONECT      N28    3 C26  C30  H13
CONECT      C30    4 N28  C33  H14  H15
CONECT      C33    4 C30  C35  C46  H16
CONECT      C35    3 C33  C36  C44
CONECT      C36    3 C35  C38  H17
CONECT      C38    3 C36  C40  H18
CONECT      C40    3 C38  C42  H19
CONECT      C42    3 C40  C44  H20
CONECT      C44    3 C35  C42  H21
CONECT      C46    3 C33  C47  C55
CONECT      C47    3 C46  C49  H22
CONECT      C49    3 C47  C51  H23
CONECT      C51    3 C49  C53  H24
CONECT      C53    3 C51  C55  H25
CONECT      C55    3 C46  C53  H26
CONECT      C57    3 N20  O58  C59
CONECT      O58    1 C57
CONECT      C59    3 C57  C60  C67
CONECT      C60    3 C59  C62  H27
CONECT      C62    3 C60  C64  H28
CONECT      C64    3 C62  C65  C69
CONECT      C65    3 C64  C67  H29
CONECT      C67    3 C59  C65  H30
CONECT      C69    4 C64  N72  H31  H32
CONECT      N72    3 C69  H33  H34
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 N28
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C33
CONECT      H17    1 C36
CONECT      H18    1 C38
CONECT      H19    1 C40
CONECT      H20    1 C42
CONECT      H21    1 C44
CONECT      H22    1 C47
CONECT      H23    1 C49
CONECT      H24    1 C51
CONECT      H25    1 C53
CONECT      H26    1 C55
CONECT      H27    1 C60
CONECT      H28    1 C62
CONECT      H29    1 C65
CONECT      H30    1 C67
CONECT      H31    1 C69
CONECT      H32    1 C69
CONECT      H33    1 N72
CONECT      H34    1 N72
END   
HET    6W4             74
HETNAM     6W4 (2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cy
HETNAM   2 6W4 clopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)p
HETNAM   3 6W4 yrrolidine-2-carboxamide
FORMUL      6W4    C32 H34 N6 O2

RESIDUE   6W5     52
CONECT      C13    4 C12  C14  C18  C19
CONECT      C26    3 C01  H1   H2
CONECT      C01    3 C26  C02  H3
CONECT      C02    3 C01  N03  O25
CONECT      N03    3 C02  C04  H4
CONECT      C04    4 N03  C05  H5   H6
CONECT      C05    4 C04  N06  H7   H8
CONECT      N06    3 C05  C07  H9
CONECT      C07    3 N06  C08  O24
CONECT      C08    4 C07  C09  H10  H11
CONECT      C09    4 C08  N10  H12  H13
CONECT      N10    3 C09  C11  H14
CONECT      C11    3 N10  C12  O23
CONECT      C12    4 C13  C11  O22  H15
CONECT      C14    4 C13  O15  H16  H17
CONECT      O15    2 C14  P16
CONECT      P16    4 O15  O17  O20  O1
CONECT      O17    1 P16
CONECT      C18    4 C13  H18  H19  H20
CONECT      C19    4 C13  H21  H22  H23
CONECT      O20    2 P16  H24
CONECT      O22    2 C12  H25
CONECT      O23    1 C11
CONECT      O24    1 C07
CONECT      O25    1 C02
CONECT      O1     2 P16  H26
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C01
CONECT      H4     1 N03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 N06
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 N10
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
xxCONECT      H24    1 O20
CONECT      H25    1 O22
xxCONECT      H26    1 O1
END   
HET    6W5             52
HETNAM     6W5 [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-
HETNAM   2 6W5 oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl
HETNAM   3 6W5 ]amino]butyl] dihydrogen phosphate
FORMUL      6W5    C14 H26 N3 O8 P1

RESIDUE   6W6     20
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  S15
CONECT      C05    3 C04  N06  C13
CONECT      N06    3 C05  C07  C11
CONECT      C07    3 N06  CL1  C09
CONECT      CL1    1 C07
CONECT      C09    3 C07  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 N06  C10  CL2
CONECT      CL2    1 C11
CONECT      C13    3 C05  C14 H131
CONECT      C14    3 C13  S15 H141
CONECT      S15    2 C04  C14
CONECT      H1     1 O03
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    6W6             20
HETNAM     6W6 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic
HETNAM   2 6W6  acid
FORMUL      6W6    C9 H5 Cl2 N1 O2 S1

RESIDUE   6W7     35
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H1
CONECT      N1     3 C6   C2   H2
CONECT      N3     2 C4   C2
CONECT      OAC    2 PAU  H3
CONECT      PAU    4 OAC  OAD  OAB  CAI
CONECT      OAD    1 PAU
CONECT      OAB    2 PAU  H4
CONECT      CAI    4 PAU  OAN  H5   H6
CONECT      OAN    2 CAI  CAR
CONECT      CAR    4 OAN  CAG  CAS  H7
CONECT      CAG    4 CAR  NAL  H8   H9
CONECT      NAL    3 CAG  CAH  H10
CONECT      CAH    4 NAL  CAS  H12  H13
CONECT      CAS    4 CAR  CAH  N9   H14
CONECT      N9     3 C4   C8   CAS
CONECT      C2     3 N1   N3   H15
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H1     1 C8
CONECT      H2     1 N1
xxCONECT      H3     1 OAC
xxCONECT      H4     1 OAB
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAR
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 NAL
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAS
CONECT      H15    1 C2
END   
HET    6W7             35
HETSYN     6W7 [3S,4R]-(4-(Hypoxanthin-9-yl)pyrrolidin-3-yl)-oxymethan
HETSYN   2 6W7 ephosphonic acid
HETNAM     6W7 [(3~{S},4~{R})-4-(6-oxidanylidene-1~{H}-purin-9-yl)pyrr
HETNAM   2 6W7 olidin-3-yl]oxymethylphosphonic acid
FORMUL      6W7    C10 H14 N5 O5 P1

RESIDUE   6W8     37
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H1
CONECT      N1     3 C6   C2   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C4   C2
CONECT      OAD    2 PAV  H5
CONECT      PAV    4 OAD  OAE  OAC  CAI
CONECT      OAE    2 PAV  H6
CONECT      OAC    1 PAV
CONECT      CAI    4 PAV  OAN  H7   H8
CONECT      OAN    2 CAI  CAS
CONECT      CAS    4 OAN  CAG  CAT  H9
CONECT      CAG    4 CAS  NAL  H10  H11
CONECT      NAL    3 CAG  CAH  H12
CONECT      CAH    4 NAL  CAT  H14  H15
CONECT      CAT    4 CAS  CAH  N9   H16
CONECT      N9     3 C4   C8   CAT
CONECT      C2     3 N1   N2   N3
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
xxCONECT      H5     1 OAD
xxCONECT      H6     1 OAE
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAS
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 NAL
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAT
END   
HET    6W8             37
HETSYN     6W8 [3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosp
HETSYN   2 6W8 honic acid
HETNAM     6W8 [(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-
HETNAM   2 6W8 9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
FORMUL      6W8    C10 H15 N6 O5 P1

RESIDUE   6W9     50
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H1
CONECT      N1     3 C6   C2   H2
CONECT      N3     2 C4   C2
CONECT      OAD    1 PAZ
CONECT      PAZ    4 OAD  OAE  OAB  CAP
CONECT      OAE    2 PAZ  H3
CONECT      OAB    2 PAZ  H4
CONECT      CAP    4 PAZ  CAK  H5   H6
CONECT      CAK    4 CAP  CAJ  H7   H8
CONECT      CAJ    4 CAK  CAL  H9   H10
CONECT      CAL    4 CAJ  NAX  H11  H12
CONECT      NAX    3 CAL  CAN  CAM
CONECT      CAN    4 NAX  CAQ  H14  H15
CONECT      CAQ    4 CAN  PBA  H16  H17
CONECT      PBA    4 CAQ  OAF  OAG  OAC
CONECT      OAF    2 PBA  H18
CONECT      OAG    2 PBA  H19
CONECT      OAC    1 PBA
CONECT      CAM    4 NAX  CAO  H20  H21
CONECT      CAO    4 CAM  N9   H22  H23
CONECT      N9     3 C4   C8   CAO
CONECT      C2     3 N1   N3   H24
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H1     1 C8
CONECT      H2     1 N1
xxCONECT      H3     1 OAE
xxCONECT      H4     1 OAB
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
xxCONECT      H18    1 OAF
xxCONECT      H19    1 OAG
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 C2
END   
HET    6W9             50
HETSYN     6W9 9-[N-(Phosphonoethyl)-N-(phosphonobutyl)-2-aminoethyl]-
HETSYN   2 6W9 hypoxanthine
HETNAM     6W9 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phospho
HETNAM   2 6W9 nobutyl)amino]ethylphosphonic acid
FORMUL      6W9    C13 H23 N5 O7 P2

RESIDUE   6WA     48
CONECT      OAD    2 PAY  H1
CONECT      PAY    4 OAD  OAE  OAB  CAN
CONECT      OAE    1 PAY
CONECT      OAB    2 PAY  H2
CONECT      CAN    4 PAY  CAJ  H3   H4
CONECT      CAJ    4 CAN  CAL  H5   H6
CONECT      CAL    4 CAJ  NAX  H7   H8
CONECT      NAX    3 CAL  CAM  CAP
CONECT      CAM    4 NAX  CAK  H10  H11
CONECT      CAK    4 CAM  CAO  H12  H13
CONECT      CAO    4 CAK  PAZ  H14  H15
CONECT      PAZ    4 CAO  OAF  OAG  OAC
CONECT      OAF    1 PAZ
CONECT      OAG    2 PAZ  H16
CONECT      OAC    2 PAZ  H17
CONECT      CAP    4 NAX  CAT  H18  H19
CONECT      CAT    3 CAP  CAV  CAI
CONECT      CAV    3 CAT  NAQ  CAW
CONECT      NAQ    2 CAV  CAH
CONECT      CAH    3 NAQ  NAR  H20
CONECT      NAR    3 CAH  CAU  H21
CONECT      CAU    3 NAR  OAA  CAW
CONECT      OAA    1 CAU
CONECT      CAW    3 CAV  CAU  NAS
CONECT      NAS    3 CAW  CAI  H22
CONECT      CAI    3 CAT  NAS  H23
xxCONECT      H1     1 OAD
xxCONECT      H2     1 OAB
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAO
CONECT      H15    1 CAO
xxCONECT      H16    1 OAG
xxCONECT      H17    1 OAC
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 CAH
CONECT      H21    1 NAR
CONECT      H22    1 NAS
CONECT      H23    1 CAI
END   
HET    6WA             48
HETSYN     6WA 9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypox
HETSYN   2 6WA anthine
HETNAM     6WA 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-
HETNAM   2 6WA 7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic a
HETNAM   3 6WA cid
FORMUL      6WA    C13 H22 N4 O7 P2

RESIDUE   6WB     44
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N3     2 C4   C2
CONECT      O6     1 C6
CONECT      C2     3 N1   N3   H3
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CAL
CONECT      CAL    4 N9   CAJ  H4   H5
CONECT      CAJ    4 CAL  NAV  H6   H7
CONECT      NAV    3 CAJ  CAK  CAN
CONECT      CAK    4 NAV  CAM  H9   H10
CONECT      CAM    4 CAK  PAX  H11  H12
CONECT      PAX    4 CAM  OAE  OAF  OAB
CONECT      OAE    1 PAX
CONECT      OAF    2 PAX  H13
CONECT      OAB    2 PAX  H14
CONECT      CAN    4 NAV  CAU  H15  H16
CONECT      CAU    4 CAN  OAD  CAI  H17
CONECT      OAD    2 CAU  H18
CONECT      CAI    4 CAU  OAC  H19  H20
CONECT      OAC    2 CAI  H21
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAM
CONECT      H12    1 CAM
xxCONECT      H13    1 OAF
xxCONECT      H14    1 OAB
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAU
CONECT      H18    1 OAD
CONECT      H19    1 CAI
CONECT      H20    1 CAI
CONECT      H21    1 OAC
END   
HET    6WB             44
HETSYN     6WB 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amin
HETSYN   2 6WB o)ethylphosphonic acid
HETNAM     6WB 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanyliden
HETNAM   2 6WB e-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid
FORMUL      6WB    C12 H20 N5 O6 P1

RESIDUE   6WC     44
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H1
CONECT      N1     3 C6   C2   H2
CONECT      N3     2 C4   C2
CONECT      OAD    2 PAY  H3
CONECT      PAY    4 OAD  OAE  OAB  CAL
CONECT      OAE    2 PAY  H4
CONECT      OAB    1 PAY
CONECT      CAL    4 PAY  OAR  H5   H6
CONECT      OAR    2 CAL  CAJ
CONECT      CAJ    4 OAR  CAW  H7   H8
CONECT      CAW    4 CAJ  CAK  CAN  H9
CONECT      CAK    4 CAW  OAS  H10  H11
CONECT      OAS    2 CAK  CAM
CONECT      CAM    4 OAS  PAZ  H12  H13
CONECT      PAZ    4 CAM  OAF  OAG  OAC
CONECT      OAF    2 PAZ  H14
CONECT      OAG    2 PAZ  H15
CONECT      OAC    1 PAZ
CONECT      CAN    4 CAW  N9   H16  H17
CONECT      N9     3 C4   C8   CAN
CONECT      C2     3 N1   N3   H18
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H1     1 C8
CONECT      H2     1 N1
xxCONECT      H3     1 OAD
xxCONECT      H4     1 OAE
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAW
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAM
CONECT      H13    1 CAM
xxCONECT      H14    1 OAF
xxCONECT      H15    1 OAG
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 C2
END   
HET    6WC             44
HETNAM     6WC [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosph
HETNAM   2 6WC onomethoxy)propoxy]methylphosphonic acid
FORMUL      6WC    C11 H18 N4 O9 P2

RESIDUE   6WD     36
CONECT      C18    3 C17  C19  F22
CONECT      C17    3 C18  C16  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C20  C2
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C15  C19  F21
CONECT      C12    3 N11  N13  H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C15  C1   C3   N7
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     4 C3   S5   C9   H10
CONECT      S5     2 C4   C6
CONECT      C6     3 S5   N7   N8
CONECT      N7     2 C2   C6
CONECT      N8     3 C6   H11  H12
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 C9   N11  H13
CONECT      N11    2 C12  C10
CONECT      N13    2 C12  C14
CONECT      C14    3 C9   N13  H14
CONECT      F21    1 C20
CONECT      F22    1 C18
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C12
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 N8
CONECT      H12    1 N8
CONECT      H13    1 C10
CONECT      H14    1 C14
END   
HET    6WD             36
HETNAM     6WD (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-p
HETNAM   2 6WD yrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
FORMUL      6WD    C15 H14 F2 N4 S1

RESIDUE   6WE     40
CONECT      N14    3 C12  H1   H2
CONECT      C18    3 C17  C19  H3
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C17  C21  C10
CONECT      C15    4 C10  H5   H6   H7
CONECT      C19    3 C18  C20  F23
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  F22
CONECT      C12    3 N14  N11  S13
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   O5   C7
CONECT      O5     2 C4   N6
CONECT      N6     2 C2   O5
CONECT      C7     4 C4   H12  H13  H14
CONECT      C8     4 C3   C9   S13  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C16  C15  C9   N11
CONECT      N11    2 C12  C10
CONECT      S13    2 C12  C8
CONECT      F22    1 C21
CONECT      F23    1 C19
CONECT      H1     1 N14
CONECT      H2     1 N14
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
END   
HET    6WE             40
HETNAM     6WE (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimet
HETNAM   2 6WE hyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2
HETNAM   3 6WE -amine
FORMUL      6WE    C16 H17 F2 N3 O1 S1

RESIDUE   6WF     41
CONECT      C13    3 C12  C14  C16
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C16  H21
CONECT      C22    3 C17  C23  H22
CONECT      N01    3 C02  N15  H2
CONECT      C02    3 N01  N03  S09
CONECT      N03    3 C02  C04  C08
CONECT      C04    4 N03  C05  H41  H42
CONECT      C05    4 C04  C06  H51  H52
CONECT      C06    4 C05  C07  H61  H62
CONECT      C07    4 C06  C08  H71  H72
CONECT      C08    4 N03  C07  H81  H82
CONECT      S09    2 C02  FE1
CONECT      FE1    3 S09  O11  N15
CONECT      O11    2 FE1  C12
CONECT      C12    3 C13  O11  C23
CONECT      C14    3 C13  N15  H4
CONECT      N15    3 N01  FE1  C14
CONECT      C16    3 C13  C17  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C12  H23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H2     1 N01
CONECT      H41    1 C04
CONECT      H42    1 C04
CONECT      H51    1 C05
CONECT      H52    1 C05
CONECT      H61    1 C06
CONECT      H62    1 C06
CONECT      H71    1 C07
CONECT      H72    1 C07
CONECT      H81    1 C08
CONECT      H82    1 C08
CONECT      H4     1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
END   
HET    6WF             41
HETNAM     6WF 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaz
HETNAM   2 6WF a-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]hept
HETNAM   3 6WF adeca-1(10),2(7),3,5,8,13,16-heptaene
FORMUL      6WF    C17 H18 Fe1 N3 O1 S1

RESIDUE   6WG     29
CONECT      C4     3 C7   C3   C5
CONECT      C7     4 C4   C8   N1   H6
CONECT      C6     3 C1   C5   H5
CONECT      C9     4 C8   C10  H10  H9
CONECT      C8     4 C7   C9   H8   H7
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C10    4 C9   C11  H12  H11
CONECT      C11    4 C10  N1   H14  H13
CONECT      N1     3 C7   C11  C12
CONECT      C12    3 N1   O1   H15
CONECT      O1     1 C12
CONECT      H6     1 C7
CONECT      H5     1 C6
CONECT      H10    1 C9
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H12    1 C10
CONECT      H11    1 C10
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C12
END   
HET    6WG             29
HETNAM     6WG (2~{R})-2-phenylpiperidine-1-carbaldehyde
FORMUL      6WG    C12 H15 N1 O1

RESIDUE   6WH     78
CONECT      C43    4 C30  C40  H1   H2
CONECT      C46    3 C47  C55  C32
CONECT      C47    3 C46  C49  H3
CONECT      C49    3 C47  C51  H4
CONECT      C51    3 C49  C53  H5
CONECT      C53    3 C51  C55  H6
CONECT      C55    3 C46  C53  H7
CONECT      C57    3 C59  N20  O58
CONECT      C59    3 C57  C60  C66
CONECT      C60    3 C59  C62  H8
CONECT      C12    4 C7   C9   H9   H10
CONECT      C15    4 C17  C23  N1   H11
CONECT      C17    4 C15  N20  H12  H13
CONECT      C21    4 C23  C26  N20  H14
CONECT      C23    4 C15  C21  H15  H16
CONECT      C26    3 C21  O27  N28
CONECT      C30    4 C43  N28  C32  H17
CONECT      N1     3 C15  N2   C5
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 N1   C4   H18
CONECT      C7     4 C12  C4   C9   H19
CONECT      C9     4 C12  C7   H20  H21
CONECT      N20    3 C57  C17  C21
CONECT      O27    1 C26
CONECT      N28    3 C26  C30  H22
CONECT      C32    4 C46  C30  C34  H23
CONECT      C34    4 C32  C37  H24  H25
CONECT      C37    4 C34  C40  H26  H27
CONECT      C40    4 C43  C37  H28  H29
CONECT      O58    1 C57
CONECT      C62    3 C60  C63  O74
CONECT      C63    3 C62  C64  C68
CONECT      C64    3 C63  C66  H30
CONECT      C66    3 C59  C64  H31
CONECT      C68    4 C63  N71  H32  H33
CONECT      N71    3 C68  H34  H35
CONECT      O74    2 C62  C75
CONECT      C75    4 O74  H37  H38  H39
CONECT      H1     1 C43
CONECT      H2     1 C43
CONECT      H3     1 C47
CONECT      H4     1 C49
CONECT      H5     1 C51
CONECT      H6     1 C53
CONECT      H7     1 C55
CONECT      H8     1 C60
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C30
CONECT      H18    1 C5
CONECT      H19    1 C7
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 N28
CONECT      H23    1 C32
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C40
CONECT      H29    1 C40
CONECT      H30    1 C64
CONECT      H31    1 C66
CONECT      H32    1 C68
CONECT      H33    1 C68
CONECT      H34    1 N71
CONECT      H35    1 N71
CONECT      H37    1 C75
CONECT      H38    1 C75
CONECT      H39    1 C75
END   
HET    6WH             78
HETNAM     6WH (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbo
HETNAM   2 6WH nyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2
HETNAM   3 6WH ~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
FORMUL      6WH    C31 H38 N6 O3

RESIDUE   6WI     53
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   N7   H8
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C4   C2
CONECT      OBF    1 CBD
CONECT      CBD    3 OBF  OBG  CBC
CONECT      OBG    2 CBD  HBG
CONECT      CBC    4 CBD  OBD  CBE  HBC
CONECT      OBD    2 CBC  HBD
CONECT      CBE    4 CBC  O3B  HBF  HBE
CONECT      O3B    2 CBE  PB
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      O2B    2 PB  HOB2
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    2 PA  HOA2
CONECT      O1A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      C2     3 N1   N2   N3
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HBG    1 OBG
CONECT      HBC    1 CBC
CONECT      HBD    1 OBD
CONECT      HBF    1 CBE
CONECT      HBE    1 CBE
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    6WI             53
HETSYN     6WI 3GPPG; (2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azan
HETSYN   2 6WI yl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)o
HETSYN   3 6WI xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-pho
HETSYN   4 6WI sphoryl]oxy-2-oxidanyl-propanoic acid
HETNAM     6WI 3-(guanosine-5'-diphospho)-D-glycerate
FORMUL      6WI    C13 H19 N5 O14 P2

RESIDUE   6WJ     57
CONECT      C1     3 N    S    C
CONECT      C2     3 C3   N    H3
CONECT      C3     3 C2   C4   S
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C6   N2
CONECT      C12    3 N2   O1   N1
CONECT      C13    4 C14  N2   H9   H10
CONECT      C14    4 C13  C15  C16  H11
CONECT      C15    4 C14  C16  H13  H12
CONECT      C16    4 C14  C15  H14  H15
CONECT      C19    4 C17  C18  H19  H20
CONECT      C20    4 C17  H23  H22  H21
CONECT      O3     2 S1   H24
CONECT      S1     4 C8   O3   O2   N3
CONECT      O2     2 S1   H25
CONECT      N3     3 S1   C17  H16
CONECT      C17    4 C19  C20  N3   C18
CONECT      C18    4 C19  C17  H18  H17
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   O    N1
CONECT      O      1 C5
CONECT      N2     3 C11  C12  C13
CONECT      O1     1 C12
CONECT      N1     3 C12  C5   C4
CONECT      C4     4 C3   N1   H4   H5
CONECT      N      2 C1   C2
CONECT      S      2 C1   C3
CONECT      C      4 C1   H1   H2   H
CONECT      H3     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H13    1 C15
CONECT      H12    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H23    1 C20
CONECT      H22    1 C20
CONECT      H21    1 C20
CONECT      H24    1 O3
CONECT      H25    1 O2
CONECT      H16    1 N3
CONECT      H18    1 C18
CONECT      H17    1 C18
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
END   
HET    6WJ             57
HETNAM     6WJ 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-b
HETNAM   2 6WJ is(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-
HETNAM   3 6WJ 5-yl)methyl]quinazoline-2,4-dione
FORMUL      6WJ    C21 H26 N4 O4 S2

RESIDUE   6WK     30
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   SD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S3     2 C1   H8
CONECT      C1     4 S3   C2   H9   H10
CONECT      C2     4 C1   O4   C3   H11
CONECT      O4     2 C2   H12
CONECT      C3     4 C2   O3   C4   H13
CONECT      O3     2 C3   H14
CONECT      C4     4 C3   SD   H15  H16
CONECT      SD     2 SG   C4
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H8     1 S3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 O4
CONECT      H13    1 C3
CONECT      H14    1 O3
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    6WK             30
HETNAM     6WK (2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-
HETNAM   2 6WK sulfanyl-butyl]disulfanyl]propanoic acid
FORMUL      6WK    C7 H15 N1 O4 S3

RESIDUE   6WL     33
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C02  C06  C10
CONECT      C06    3 C05  C07  H1
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  N11
CONECT      N11    3 C10  C12  N13
CONECT      C12    4 N11  H4   H5   H6
CONECT      N13    2 N11  C14
CONECT      C14    3 C09  N13  C15
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  O19  C20
CONECT      O19    2 C18  H9
CONECT      C20    3 C18  C21  H10
CONECT      C21    3 C15  C20  O22
CONECT      O22    2 C21  H11
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 O19
CONECT      H10    1 C20
CONECT      H11    1 O22
END   
HET    6WL             33
HETNAM     6WL 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3
HETNAM   2 6WL -diol
FORMUL      6WL    C15 H11 F3 N2 O2

RESIDUE   6WM     57
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    4 C07  C09  C25  H8
CONECT      C09    4 C08  C10  H9   H10
CONECT      C10    4 C09  C11  C23  H11
CONECT      C11    4 C10  C12  C20  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C15  O01  C17
CONECT      O01    2 C16  H18
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C11  C19  C21  H21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  C23  H24  H25
CONECT      C23    4 C10  C22  C24  C25
CONECT      C24    4 C23  H26  H27  H28
CONECT      C25    4 C08  C23  O02  H29
CONECT      O02    2 C25  H30
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C15
CONECT      H18    1 O01
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 O02
END   
HET    6WM             57
HETNAM     6WM (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-
HETNAM   2 6WM (phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclo
HETNAM   3 6WM penta[a]phenanthrene-3,17-diol
FORMUL      6WM    C25 H30 O2

RESIDUE   6WN     53
CONECT      O01    1 C01
CONECT      C01    3 O01  C02  C18
CONECT      C02    4 C01  C03  C04  C16
CONECT      C03    4 C02  H1   H2   H3
CONECT      C04    4 C02  C05  H4   H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C05  C07  C15  H8
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C09  O02  C11
CONECT      O02    2 C10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C07  C11  C13
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C06  C14  C16  H17
CONECT      C16    4 C02  C15  C17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    3 C01  C17  C19
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C20  C24  H26
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 O02
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
END   
HET    6WN             53
HETSYN     6WN 16-benzylidene estrone
HETNAM     6WN (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl
HETNAM   2 6WN -16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocy
HETNAM   3 6WN clopenta[ a]phenanthren-17-one
FORMUL      6WN    C25 H26 O2

RESIDUE   6WO      2
CONECT      W      1 O1
CONECT      O1     1 W
END   
HET    6WO              2
HETNAM     6WO OXO-TUNGSTEN(VI)
FORMUL      6WO    O1 W1 4+

RESIDUE   6WP     57
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  O01  C04
CONECT      O01    2 C03  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  C09  C15
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  O02  C13
CONECT      O02    2 C12  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C09  C13  H10
CONECT      C15    4 C08  O03  C18  H11
CONECT      O03    2 C15  C16
CONECT      C16    4 C07  O03  C17  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C15  C17  S01  H15
CONECT      S01    4 C18  O04  O05  O06
CONECT      O04    1 S01
CONECT      O05    1 S01
CONECT      O06    2 S01  C19
CONECT      C19    3 O06  C20  C28
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C19  C27  H22
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 O01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 O02
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
END   
HET    6WP             57
HETNAM     6WP naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyph
HETNAM   2 6WP enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
FORMUL      6WP    C28 H22 O6 S1

RESIDUE   6WQ     42
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C25
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C24
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C18
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  BR   C23
CONECT      BR     1 C21
CONECT      C23    3 C17  C21  H17
CONECT      C24    3 C05  C25  H18
CONECT      C25    3 C02  C24  H19
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
END   
HET    6WQ             42
HETNAM     6WQ 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyph
HETNAM   2 6WQ enyl)methyl]phenol
FORMUL      6WQ    C22 H17 Br1 O2

RESIDUE   6WR     35
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  CL
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H3
CONECT      O01    2 C02  H4
CONECT      CL     1 C04
CONECT      C07    3 C05  C08  C12
CONECT      C08    4 C07  C09  H5   H6
CONECT      C09    4 C08  C10  C13  H7
CONECT      C10    4 C09  C11  C15  H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    3 C07  C11  H11
CONECT      C13    4 C09  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C10  C14  O02  H16
CONECT      O02    2 C15  H17
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 O01
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 O02
END   
HET    6WR             35
HETNAM     6WR (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-p
HETNAM   2 6WR henyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
FORMUL      6WR    C15 H17 Cl1 O2

RESIDUE   6WS     26
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C18
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  CL2  C12
CONECT      CL2    1 C10
CONECT      C12    3 C10  C13  H5
CONECT      C13    3 C07  C12  H6
CONECT      C14    3 C06  CL3  CL4
CONECT      CL3    1 C14
CONECT      CL4    1 C14
CONECT      C17    3 C05  C18  H7
CONECT      C18    3 C02  C17  H8
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C18
END   
HET    6WS             26
HETNAM     6WS 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chlo
HETNAM   2 6WS ranyl-benzene
FORMUL      6WS    C14 H8 Cl4

RESIDUE   6WT     28
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  CL1  C04
CONECT      CL1    1 C03
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  C09  H5
CONECT      C08    4 C07  CL5  CL3  CL4
CONECT      CL5    1 C08
CONECT      CL3    1 C08
CONECT      CL4    1 C08
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  CL2  C13
CONECT      CL2    1 C12
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  H9
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
END   
HET    6WT             28
HETNAM     6WT 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)
HETNAM   2 6WT ethyl]benzene
FORMUL      6WT    C14 H9 Cl5

RESIDUE   6WU     38
CONECT      C01    3 C02  C04  H1
CONECT      C02    3 C01  C05  F01
CONECT      C03    3 C04  C06  F02
CONECT      C04    3 C01  C03  O01
CONECT      C05    3 C02  C06  C07
CONECT      C06    3 C03  C05  H2
CONECT      O01    2 C04  H3
CONECT      F01    1 C02
CONECT      C07    3 C05  C08  C12
CONECT      C08    4 C07  C09  H4   H5
CONECT      C09    4 C08  C10  C13  H6
CONECT      C10    4 C09  C11  C15  C16
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    3 C07  C11  H9
CONECT      C13    4 C09  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C10  C14  O02  H14
CONECT      C16    4 C10  H15  H16  H17
CONECT      O02    2 C15  H18
CONECT      F02    1 C03
CONECT      H1     1 C01
CONECT      H2     1 C06
CONECT      H3     1 O01
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 O02
END   
HET    6WU             38
HETNAM     6WU (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxi
HETNAM   2 6WU danyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroind
HETNAM   3 6WU en-1-ol
FORMUL      6WU    C16 H18 F2 O2

RESIDUE   6WV     55
CONECT      C01    4 C02  H01  H03  H02
CONECT      C02    4 C01  C03  C15  C18
CONECT      C03    4 C02  C04  H05  H04
CONECT      C04    4 C03  C05  H06  H07
CONECT      C05    4 C04  C06  C14  H08
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H09
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C08  O01  C10
CONECT      O01    2 C09  H11
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C06  C10  C12
CONECT      C12    4 C11  C13  H14  H13
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C05  C13  C15  H17
CONECT      C15    4 C02  C14  C16  H18
CONECT      C16    4 C15  C17  H20  H19
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C02  C17  N01  H23
CONECT      N01    3 C18  C19  H24
CONECT      C19    3 N01  C20  C24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C20  C22  H26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C19  C23  H29
CONECT      H01    1 C01
CONECT      H03    1 C01
CONECT      H02    1 C01
CONECT      H05    1 C03
CONECT      H04    1 C03
CONECT      H06    1 C04
CONECT      H07    1 C04
CONECT      H08    1 C05
CONECT      H09    1 C07
CONECT      H10    1 C08
CONECT      H11    1 O01
CONECT      H12    1 C10
CONECT      H14    1 C12
CONECT      H13    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H20    1 C16
CONECT      H19    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 N01
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C24
END   
HET    6WV             55
HETNAM     6WV (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenyla
HETNAM   2 6WV zanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]p
HETNAM   3 6WV henanthren-3-ol
FORMUL      6WV    C24 H29 N1 O1

RESIDUE   6WW     58
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C04  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C11  H8
CONECT      C10    4 C05  C09  C14  H9
CONECT      C11    4 C09  C12  C15  H10
CONECT      C12    4 C11  C13  C17  C18
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      C15    4 C11  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C12  C16  N01  H19
CONECT      N01    3 C17  C19  C20
CONECT      C18    4 C12  H21  H22  H23
CONECT      C19    4 N01  H24  H26  H29
CONECT      C20    3 N01  C1   C5
CONECT      O01    2 C02  H30
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      C4     3 C3   C5   H31
CONECT      H26    1 C19
CONECT      H30    1 O01
CONECT      C1     3 C20  C2   H20
CONECT      C2     3 C1   C3   H25
CONECT      C3     3 C4   C2   H27
CONECT      C5     3 C20  C4   H28
CONECT      H20    1 C1
CONECT      H25    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C5
CONECT      H29    1 C19
CONECT      H31    1 C4
END   
HET    6WW             58
HETNAM     6WW (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl
HETNAM   2 6WW (phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclo
HETNAM   3 6WW penta[a]phenanthren-3-ol
FORMUL      6WW    C25 H31 N1 O1

RESIDUE   6WX     55
CONECT      OAE    1 CBA
CONECT      CBA    3 OAE  NAT  NBF
CONECT      NAT    3 CBA  CAZ  H1
CONECT      CAZ    3 NAT  OAD  CBB
CONECT      OAD    1 CAZ
CONECT      CBB    3 CAZ  CAK  CBC
CONECT      CAK    3 CBB  CAG  H2
CONECT      CAG    3 CAK  CAH  H3
CONECT      CAH    3 CAG  CAL  H4
CONECT      CAL    3 CAH  CBC  H5
CONECT      CBC    3 CBB  CAL  NBF
CONECT      NBF    3 CBA  CBC  CAS
CONECT      CAS    4 NBF  CAW  H6   H7
CONECT      CAW    3 CAS  CAM  CAI
CONECT      CAM    3 CAW  CAY  H8
CONECT      CAI    3 CAW  CAJ  H9
CONECT      CAJ    3 CAI  CAX  H10
CONECT      CAX    3 CAJ  FAF  CAY
CONECT      FAF    1 CAX
CONECT      CAY    3 CAM  CAX  CAV
CONECT      CAV    3 CAY  OAC  N
CONECT      OAC    1 CAV
CONECT      N      3 CAV  CAQ  CA
CONECT      CAQ    4 N    CAP  H11  H12
CONECT      CAP    4 CAQ  NBD  H13  H14
CONECT      CA     4 N    C    H15  H16
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      NBD    3 CAP  C    CAO
CONECT      CAO    4 NBD  CAN  H17  H18
CONECT      CAN    4 CAO  CAA  H19  H20
CONECT      CAA    4 CAN  H21  H22  H23
CONECT      H1     1 NAT
CONECT      H2     1 CAK
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAL
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CA
CONECT      H16    1 CA
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
END   
HET    6WX             55
HETNAM     6WX 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1
HETNAM   2 6WX -yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
FORMUL      6WX    C23 H23 F1 N4 O4

RESIDUE   6WY     52
CONECT      OAE    1 CAZ
CONECT      CAZ    3 OAE  NAS  NBE
CONECT      NAS    3 CAZ  CAY  H1
CONECT      CAY    3 NAS  OAD  CBA
CONECT      OAD    1 CAY
CONECT      CBA    3 CAY  CAK  CBB
CONECT      CAK    3 CBA  CAG  H2
CONECT      CAG    3 CAK  CAH  H3
CONECT      CAH    3 CAG  CAL  H4
CONECT      CAL    3 CAH  CBB  H5
CONECT      CBB    3 CBA  CAL  NBE
CONECT      NBE    3 CAZ  CBB  CAR
CONECT      CAR    4 NBE  CAV  H6   H7
CONECT      CAV    3 CAR  CAM  CAI
CONECT      CAM    3 CAV  CAX  H8
CONECT      CAI    3 CAV  CAJ  H9
CONECT      CAJ    3 CAI  CAW  H10
CONECT      CAW    3 CAJ  FAF  CAX
CONECT      FAF    1 CAW
CONECT      CAX    3 CAM  CAW  CAU
CONECT      CAU    3 CAX  OAC  N
CONECT      OAC    1 CAU
CONECT      N      3 CAU  CAP  CA
CONECT      CAP    4 N    CAO  H11  H12
CONECT      CAO    4 CAP  NBC  H13  H14
CONECT      CA     4 N    C    H15  H16
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      NBC    3 CAO  C    CAN
CONECT      CAN    4 NBC  CAA  H17  H18
CONECT      CAA    4 CAN  H19  H20  H21
CONECT      H1     1 NAS
CONECT      H2     1 CAK
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAL
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CA
CONECT      H16    1 CA
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
END   
HET    6WY             52
HETNAM     6WY 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-
HETNAM   2 6WY 4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
FORMUL      6WY    C22 H21 F1 N4 O4

RESIDUE   6WZ     56
CONECT      OAD    1 CBA
CONECT      CBA    3 OAD  NAU  NBG
CONECT      NAU    3 CBA  CAZ  H1
CONECT      CAZ    3 NAU  OAC  CBB
CONECT      OAC    1 CAZ
CONECT      CBB    3 CAZ  CAM  CBC
CONECT      CAM    3 CBB  CAI  H2
CONECT      CAI    3 CAM  CAJ  H3
CONECT      CAJ    3 CAI  CAN  H4
CONECT      CAN    3 CAJ  CBC  H5
CONECT      CBC    3 CBB  CAN  NBG
CONECT      NBG    3 CBA  CBC  CAR
CONECT      CAR    4 NBG  CAW  H6   H7
CONECT      CAW    3 CAR  CAO  CAK
CONECT      CAO    3 CAW  CAY  H8
CONECT      CAK    3 CAW  CAL  H9
CONECT      CAL    3 CAK  CAX  H10
CONECT      CAX    3 CAL  FAE  CAY
CONECT      FAE    1 CAX
CONECT      CAY    3 CAO  CAX  CAV
CONECT      CAV    3 CAY  OAB  NBE
CONECT      OAB    1 CAV
CONECT      NBE    3 CAV  CAS  CAP
CONECT      CAS    4 NBE  CBD  H11  H12
CONECT      CBD    4 CAS  CAA  NBF  H13
CONECT      CAA    4 CBD  H14  H15  H16
CONECT      CAP    4 NBE  CAQ  H17  H18
CONECT      CAQ    4 CAP  NBF  H19  H20
CONECT      NBF    3 CBD  CAQ  CAT
CONECT      CAT    4 NBF  CBH  H22  H23
CONECT      CBH    4 CAT  FAG  FAH  FAF
CONECT      FAG    1 CBH
CONECT      FAH    1 CBH
CONECT      FAF    1 CBH
CONECT      H1     1 NAU
CONECT      H2     1 CAM
CONECT      H3     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAO
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CBD
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H22    1 CAT
CONECT      H23    1 CAT
END   
HET    6WZ             56
HETNAM     6WZ 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluorany
HETNAM   2 6WZ l)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoli
HETNAM   3 6WZ ne-2,4-dione
FORMUL      6WZ    C23 H22 F4 N4 O3

RESIDUE   6X0     70
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  H4   H5
CONECT      N03    3 C02  C04  C10
CONECT      C04    3 N03  C05  C08
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  S07  H7
CONECT      S07    2 C06  C08
CONECT      C08    3 C04  S07  C09
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 N03  C09  C11
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H9
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  C35
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19  O21  H13  H14
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C22  C26  H18
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  C30  H19  H20
CONECT      C30    4 C29  C31  C34  H21
CONECT      C31    4 C30  C32  H22  H23
CONECT      C32    4 C31  N33  H24  H25
CONECT      N33    3 C32  C34  H26
CONECT      C34    4 C30  N33  H28  H29
CONECT      C35    4 C18  O36  H30  H31
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  H32  H33  H34
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 N13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 N33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C35
CONECT      H31    1 C35
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    6X0             70
HETNAM     6X0 4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrroli
HETNAM   2 6X0 din-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyr
HETNAM   3 6X0 role-5-carboxamide
FORMUL      6X0    C29 H33 N3 O4 S1

RESIDUE   6X1     31
CONECT      CAA    3 CAB  NAC  CAD
CONECT      CAB    3 CAA  CAE  CAF
CONECT      NAC    3 CAA  CAG HNAC
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAB  OAJ  OAK
CONECT      CAG    3 NAC  NAL  OAM
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAE  CAH  HAI
CONECT      OAJ    1 CAF
CONECT      OAK    2 CAF HOAK
CONECT      NAL    3 CAG  CAN HNAL
CONECT      OAM    1 CAG
CONECT      CAN    3 NAL  CAO  CAP
CONECT      CAO    3 CAN  CAQ  HAO
CONECT      CAP    3 CAN  CAR  HAP
CONECT      CAQ    3 CAO  CAS CLAT
CONECT      CAR    3 CAP  CAS CLAU
CONECT      CAS    3 CAQ  CAR  HAS
CONECT     CLAT    1 CAQ
CONECT     CLAU    1 CAR
CONECT     HNAC    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HOAK    1 OAK
CONECT     HNAL    1 NAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
END   
HET    6X1             31
HETNAM     6X1 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid
FORMUL      6X1    C14 H10 Cl2 N2 O3

RESIDUE   6X2     59
CONECT      OAE    1 CAZ
CONECT      CAZ    3 OAE  NAT  NBF
CONECT      NAT    3 CAZ  CAY  H1
CONECT      CAY    3 NAT  OAD  CBA
CONECT      OAD    1 CAY
CONECT      CBA    3 CAY  CAK  CBB
CONECT      CAK    3 CBA  CAG  H2
CONECT      CAG    3 CAK  CAH  H3
CONECT      CAH    3 CAG  CAL  H4
CONECT      CAL    3 CAH  CBB  H5
CONECT      CBB    3 CBA  CAL  NBF
CONECT      NBF    3 CAZ  CBB  CAR
CONECT      CAR    4 NBF  CAV  H6   H7
CONECT      CAV    3 CAR  CAM  CAI
CONECT      CAM    3 CAV  CAX  H8
CONECT      CAI    3 CAV  CAJ  H9
CONECT      CAJ    3 CAI  CAW  H10
CONECT      CAW    3 CAJ  FAF  CAX
CONECT      FAF    1 CAW
CONECT      CAX    3 CAM  CAW  CAU
CONECT      CAU    3 CAX  OAC  NBD
CONECT      OAC    1 CAU
CONECT      NBD    3 CAU  CAS  CAO
CONECT      CAS    4 NBD  CBC  H11  H12
CONECT      CBC    4 CAS  CAB  NBE  H13
CONECT      CAB    4 CBC  H14  H15  H16
CONECT      CAO    4 NBD  CAQ  H17  H18
CONECT      CAQ    4 CAO  NBE  H19  H20
CONECT      NBE    3 CBC  CAQ  CAP
CONECT      CAP    4 NBE  CAN  H22  H23
CONECT      CAN    4 CAP  CAA  H24  H25
CONECT      CAA    4 CAN  H26  H27  H28
CONECT      H1     1 NAT
CONECT      H2     1 CAK
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAL
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CBC
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAN
CONECT      H25    1 CAN
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    6X2             59
HETNAM     6X2 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-y
HETNAM   2 6X2 l]carbonyl-phenyl]methyl]quinazoline-2,4-dione
FORMUL      6X2    C24 H27 F1 N4 O3

RESIDUE   6X3     63
CONECT      C13    3 N12  C14  C18
CONECT      C15    3 C16  C14  H1
CONECT      C16    3 C15  C17  C19
CONECT      C01    4 N02  H2   H3   H4
CONECT      C17    3 C16  C18  H5
CONECT      C19    4 C16  O20  H6   H7
CONECT      C21    3 O20  C22  C26
CONECT      N02    3 C01  C03  C09
CONECT      C03    3 N02  C04  C07
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  S06  H9
CONECT      S06    2 C05  C07
CONECT      C07    3 C03  S06  C08
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 N02  C08  C10
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C13  C10  H11
CONECT      C14    3 C13  C15  H12
CONECT      C18    3 C13  C17  H13
CONECT      O20    2 C19  C21
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C21  C25  H17
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  C29  C33  H18
CONECT      C29    4 C28  C30  H19  H20
CONECT      C30    4 C29  N31  H21  H22
CONECT      N31    3 C30  C32  C34
CONECT      C32    4 N31  C33  H24  H25
CONECT      C33    4 C28  C32  H26  H27
CONECT      C34    4 N31  H28  H29  H30
CONECT      H1     1 C15
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C08
CONECT      H11    1 N12
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
END   
HET    6X3             63
HETNAM     6X3 4-methyl-N-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]me
HETNAM   2 6X3 thyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
FORMUL      6X3    C27 H29 N3 O3 S1

RESIDUE   6X4     71
CONECT      C18    3 C19  O6   N6
CONECT      C19    4 C18  C2   O7   H32
CONECT      C2     4 C19  H4   H3   H5
CONECT      O6     1 C18
CONECT      O7     2 C19  H14
CONECT      N6     3 C18  C16  H35
CONECT      C16    4 N6   C15  C17  H28
CONECT      C15    3 C16  O5   N5
CONECT      O5     1 C15
CONECT      C17    4 C16  H30  H29  H31
CONECT      N5     3 C15  C14  H34
CONECT      C14    4 N5   C20  C11  H27
CONECT      C20    3 C14  O2   O8
CONECT      O2     1 C20
CONECT      C11    4 C14  C10  H18  H17
CONECT      C10    4 C11  C9   H15  H16
CONECT      C9     3 C10  O4   N4
CONECT      O4     1 C9
CONECT      O8     2 C20  H21
CONECT      N4     3 C9   C4   H33
CONECT      C4     4 N4   C3   C5   H6
CONECT      C3     3 C4   O3   N1
CONECT      O3     1 C3
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   N2   H13  H23
CONECT      N2     4 C8  HAO1  H19  H20
CONECT      N1     3 C3   C1   H1
CONECT      C1     4 N1   C13  C12  H2
CONECT      C13    4 C1   H25  H26  H24
CONECT      C12    3 C1   O1   N3
CONECT      O1     1 C12
CONECT      N3     3 C12  H22  H36
CONECT      H32    1 C19
CONECT      H4     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C2
CONECT      H14    1 O7
CONECT      H35    1 N6
CONECT      H28    1 C16
CONECT      H30    1 C17
CONECT      H29    1 C17
CONECT      H31    1 C17
CONECT      H34    1 N5
CONECT      H27    1 C14
CONECT      H18    1 C11
CONECT      H17    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H21    1 O8
CONECT      H33    1 N4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H23    1 C8
CONECT     HAO1    1 N2
CONECT      H19    1 N2
CONECT      H20    1 N2
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H24    1 C13
CONECT      H22    1 N3
CONECT      H36    1 N3
END   
HET    6X4             71
HETNAM     6X4 [6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino
HETNAM   2 6X4 ]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanyliden
HETNAM   3 6X4 e-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]pro
HETNAM   4 6X4 panoyl]amino]pentanoyl]amino]hexyl]azanium
FORMUL      6X4    C20 H37 N6 O8 1+

RESIDUE   6X5     70
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  H6   H7
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C08  C10  N26
CONECT      C10    3 C05  C09  C11
CONECT      C11    4 C10  O12  H11  H12
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  O19
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  H16
CONECT      O19    2 C16  C20
CONECT      C20    4 O19  C21  H17  H18
CONECT      C21    4 C20  C22  C25  H19
CONECT      C22    4 C21  C23  H20  H21
CONECT      C23    4 C22  N24  H22  H23
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 C21  N24  H26  H27
CONECT      N26    3 C09  C27  H28
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C27  C30  N33
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  S37
CONECT      C32    3 C31  N33  C35
CONECT      N33    3 C29  C32  C34
CONECT      C34    4 N33  H30  H31  H32
CONECT      C35    3 C32  C36  H33
CONECT      C36    3 C35  S37  H34
CONECT      S37    2 C31  C36
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 N24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 N26
CONECT      H29    1 C30
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C36
END   
HET    6X5             70
HETNAM     6X5 ~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]
HETNAM   2 6X5 methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]py
HETNAM   3 6X5 rrole-5-carboxamide
FORMUL      6X5    C29 H33 N3 O4 S1

RESIDUE   6X6     23
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C10
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  H4   H5   H6
CONECT      C07    3 C04  C08  C11
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C03  C09  H9
CONECT      C11    3 C07  O12  O1
CONECT      O12    1 C11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      O1     2 C11  H10
CONECT      H10    1 O1
END   
HET    6X6             23
HETNAM     6X6 2,3-dimethoxybenzoic acid
FORMUL      6X6    C9 H10 O4

RESIDUE   6X7     20
CONECT      C10    3 C02  C09  H1
CONECT      O12    2 C07  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C10  C01  C03
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  O05  O1
CONECT      O05    1 C04
CONECT      C07    3 O12  C03  C08
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C08  O11
CONECT      O11    2 C09  H7
CONECT      O1     2 C04  H8
CONECT      H1     1 C10
CONECT      H2     1 O12
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C08
CONECT      H7     1 O11
CONECT      H8     1 O1
END   
HET    6X7             20
HETNAM     6X7 2,4-dihydroxy-6-methyl Benzoic acid
FORMUL      6X7    C8 H8 O4

RESIDUE   6X8     13
CONECT      CG     3 CH   CF   H1
CONECT      CD     3 CE   CC   H2
CONECT      CE     3 CD   CF   IE
CONECT      CH     3 CG   CC   H3
CONECT      CC     3 CD   CH   H4
CONECT      CF     3 CG   CE   OF
CONECT      OF     2 CF   H5
CONECT      IE     1 CE
CONECT      H1     1 CG
CONECT      H2     1 CD
CONECT      H3     1 CH
CONECT      H4     1 CC
CONECT      H5     1 OF
END   
HET    6X8             13
HETNAM     6X8 2-iodanylphenol
FORMUL      6X8    C6 H5 I1 O1

RESIDUE   6X9     28
CONECT      C1     3 C6   N2   O10
CONECT      C3     3 N2   C7   N4
CONECT      C5     3 C6   C13  N4
CONECT      C6     3 C1   C5   C11
CONECT      N2     3 C1   C3   N9
CONECT      C7     3 C3   C8   C15
CONECT      C8     3 C7   C14  N9
CONECT      C11    4 C6   C12  H2   H3
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C5   H7   H8   H9
CONECT      C14    4 C8   H10  H11  H12
CONECT      C15    2 C7   N16
CONECT      N4     3 C3   C5   H1
CONECT      N16    1 C15
CONECT      N9     2 N2   C8
CONECT      O10    1 C1
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H1     1 N4
END   
HET    6X9             28
HETNAM     6X9 6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5
HETNAM   2 6X9 -a]pyrimidine-3-carbonitrile
FORMUL      6X9    C11 H12 N4 O1

RESIDUE   6XA     24
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     3 C6   N8   O10
CONECT      N1     3 C2   H11  H12
CONECT      N8     3 C7   O9   H14
CONECT      O10    1 C7
CONECT      O9     2 N8   H15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 N8
CONECT      H15    1 O9
END   
HET    6XA             24
HETNAM     6XA 6-amino-N-hydroxyhexanamide
FORMUL      6XA    C6 H14 N2 O2

RESIDUE   6XB     35
CONECT      CAM    4 CAN  CAK  H1   H2
CONECT      CAN    4 CAM  NAO  H3   H4
CONECT      NAO    3 CAN  CAQ  CAP
CONECT      CAQ    3 NAO  OAR  CAS
CONECT      OAR    1 CAQ
CONECT      CAS    4 CAQ  H5   H6   H7
CONECT      CAP    4 NAO  CAL  H8   H9
CONECT      CAL    3 CAP  CAK  CAH
CONECT      CAK    3 CAM  CAL  NAJ
CONECT      NAJ    3 CAK  NAI  H10
CONECT      NAI    2 NAJ  CAH
CONECT      CAH    3 CAL  NAI  NAG
CONECT      NAG    3 CAH  CAF  H11
CONECT      CAF    3 NAG  CAE  CAA
CONECT      CAE    3 CAF  CAD  H12
CONECT      CAD    3 CAE  CAC  H13
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAB    3 CAC  CAA  H15
CONECT      CAA    3 CAF  CAB  H16
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 NAJ
CONECT      H11    1 NAG
CONECT      H12    1 CAE
CONECT      H13    1 CAD
CONECT      H14    1 CAC
CONECT      H15    1 CAB
CONECT      H16    1 CAA
END   
HET    6XB             35
HETNAM     6XB 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyri
HETNAM   2 6XB din-5-yl)ethanone
FORMUL      6XB    C14 H16 N4 O1

RESIDUE   6XC     37
CONECT      C01    4 C05 H011 H012 H013
CONECT      C05    3 C01  C06  C36
CONECT      C06    3 C05  C08  H06
CONECT      C08    3 C06  C09  C33
CONECT      C09    3 C08  C11  H09
CONECT      C11    3 C09  N13  H11
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  N15  C33
CONECT      N15    3 C14  C17  H15
CONECT      C17    4 N15  C19  C30  H17
CONECT      C19    4 C17  C22 H191 H192
CONECT      C22    4 C19  N25 H221 H222
CONECT      N25    3 C22  C27  H25
CONECT      C27    4 N25  C30 H271 H272
CONECT      C30    4 C17  C27 H301 H302
CONECT      C33    3 C08  C14  N34
CONECT      N34    3 C33  C36  H34
CONECT      C36    3 C05  N34  O37
CONECT      O37    1 C36
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H34    1 N34
END   
HET    6XC             37
HETNAM     6XC 3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naph
HETNAM   2 6XC thyridin-2-one
FORMUL      6XC    C14 H18 N4 O1

RESIDUE   6XD     48
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C9   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   C8   C10  H6
CONECT      C8     4 C7   C1   H7   H8
CONECT      C10    4 C7   C3   H9   H10
CONECT      N02    3 C03  C1   H11
CONECT      C03    3 N02  N04  O13
CONECT      N04    3 C03  C05  H12
CONECT      C05    4 N04  C06  H13  H14
CONECT      C06    4 C05  C07  H15  H16
CONECT      C07    4 C06  N08  H17  H18
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 N08  N10  H19
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H20
CONECT      C12    3 N08  C11  H21
CONECT      O13    1 C03
CONECT      C1     4 C8   N02  C2   C9
CONECT      C2     4 C1   C3   H22  H23
CONECT      C3     4 C4   C10  C2   H24
CONECT      C9     4 C5   C1   H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N02
CONECT      H12    1 N04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C09
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C9
CONECT      H26    1 C9
END   
HET    6XD             48
HETNAM     6XD 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
FORMUL      6XD    C17 H26 N4 O1

RESIDUE   6XE     40
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   N3   C9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C10  C27
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C2   C8   H9
CONECT      C10    3 C1   C7   H10
CONECT      C11    3 C12  N14  C18
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C23
CONECT      N14    2 C11  N22
CONECT      C15    3 C16  C20  F21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C11  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      F21    1 C15
CONECT      N22    3 N14  C23  C26
CONECT      C23    3 N13  N22  N24
CONECT      N24    2 C23  N25
CONECT      N25    2 N24  C26
CONECT      C26    3 N22  N25  C27
CONECT      C27    4 C7   C26 H271 H272
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    6XE             40
HETNAM     6XE 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri
HETNAM   2 6XE azin-3-yl]methyl]quinoline
FORMUL      6XE    C20 H13 F1 N6

RESIDUE   6XF     52
CONECT      CAA    4 OAS  H1   H2   H3
CONECT      OAS    2 CAA  CAW
CONECT      CAW    3 OAS  CAJ  CAI
CONECT      CAJ    3 CAW  CAL  H4
CONECT      CAL    3 CAJ  CAX  H5
CONECT      CAI    3 CAW  CAK  H6
CONECT      CAK    3 CAI  CAX  H7
CONECT      CAX    3 CAL  CAK  CBA
CONECT      CBA    3 CAX  NAR  NAQ
CONECT      NAR    2 CBA  CAZ
CONECT      NAQ    2 CBA  OAT
CONECT      OAT    2 NAQ  CAZ
CONECT      CAZ    3 NAR  OAT  CAP
CONECT      CAP    4 CAZ  NBC  H8   H9
CONECT      NBC    3 CAP  CBB  CAU
CONECT      CBB    4 NBC  CAC  CAB  H10
CONECT      CAC    4 CBB  H11  H12  H13
CONECT      CAB    4 CBB  H14  H15  H16
CONECT      CAU    3 NBC  OAD  CAO
CONECT      OAD    1 CAU
CONECT      CAO    4 CAU  CAV  H17  H18
CONECT      CAV    3 CAO  CAG  CAH
CONECT      CAG    3 CAV  CAM  H19
CONECT      CAM    3 CAG  CAY  H20
CONECT      CAY    3 CAM  NBD  CAN
CONECT      NBD    3 CAY  OAF  OAE
CONECT      OAF    1 NBD
CONECT      OAE    1 NBD
CONECT      CAN    3 CAY  CAH  H21
CONECT      CAH    3 CAV  CAN  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CBB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAG
CONECT      H20    1 CAM
CONECT      H21    1 CAN
CONECT      H22    1 CAH
END   
HET    6XF             52
HETNAM     6XF ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]
HETNAM   2 6XF -2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide
FORMUL      6XF    C21 H22 N4 O5

RESIDUE   6XG     58
CONECT      C7     3 C5   C8   C12
CONECT      C9     3 C10  C8   H1
CONECT      C2     4 C1   C3   N4   H2
CONECT      C10    3 C9   C11  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C3     4 C2   H7   H8   H9
CONECT      N4     3 C2   C5   H10
CONECT      C5     3 C7   N4   O6
CONECT      O6     1 C5
CONECT      C8     3 C7   C9   H11
CONECT      C11    3 C10  C12  N13
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C15  N18
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  N17  C23
CONECT      N17    3 C16  N18  C19
CONECT      N18    2 C14  N17
CONECT      C19    4 N17  C20  H14  H15
CONECT      C20    4 C19  C21  C22  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C20  C21  H19  H20
CONECT      C23    4 C16  C24  H21  H22
CONECT      C24    4 C23  N25  H23  H24
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 C15  N25  H25  H26
CONECT      C27    3 N25  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  H27  H28  H29
CONECT      H1     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 N4
CONECT      H11    1 C8
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
END   
HET    6XG             58
HETNAM     6XG 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-
HETNAM   2 6XG pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-ben
HETNAM   3 6XG zamide
FORMUL      6XG    C22 H29 N5 O2

RESIDUE   6XH     56
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   N10  N18
CONECT      C2     3 C1   N4   O3
CONECT      C6     4 C7   C5   H1   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C12    4 C14  C17  N11  H13
CONECT      C14    4 C12  C15  H6   H7
CONECT      C15    4 C14  O16  H8   H9
CONECT      C17    4 C12  O16  H10  H11
CONECT      C19    3 C20  C24  N18
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  F25
CONECT      C26    3 C22  C27  C30
CONECT      C27    3 C26  N28  H16
CONECT      C30    3 C26  N29  H17
CONECT      C31    4 N29  H18  H19  H20
CONECT      C32    4 C8   N4   H21  H22
CONECT      C5     4 C6   N4   H23  H24
CONECT      C8     3 C7   C9   C32
CONECT      F25    1 C24
CONECT      N10    2 C9   N11
CONECT      N11    3 C7   C12  N10
CONECT      N18    3 C9   C19  H25
CONECT      N28    2 C27  N29
CONECT      N29    3 C30  C31  N28
CONECT      N4     3 C2   C32  C5
CONECT      O16    2 C15  C17
CONECT      O3     1 C2
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H13    1 C12
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 N18
END   
HET    6XH             56
HETNAM     6XH 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino
HETNAM   2 6XH ]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,
HETNAM   3 6XH 3-c]pyridin-5-yl]ethanone
FORMUL      6XH    C22 H25 F1 N6 O2

RESIDUE   6XI     20
CONECT      C11    3 C12  C10 H111
CONECT      C12    3 C11  N08 H121
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O13
CONECT      C03    3 C02  C04  S07
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  S07 H061
CONECT      S07    2 C03  C06
CONECT      N08    3 C12  C04  C09
CONECT      C09    3 N08  C10 H091
CONECT      C10    3 C11  C09 H101
CONECT      O13    2 C02  H1
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT      H1     1 O13
END   
HET    6XI             20
HETNAM     6XI 3-pyrrol-1-ylthiophene-2-carboxylic acid
FORMUL      6XI    C9 H7 N1 O2 S1

RESIDUE   6XJ     81
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   N1   C4   H3
CONECT      C7     3 C8   C6   H4
CONECT      C8     3 C7   C9   CL1
CONECT      C9     3 C8   C10  CL
CONECT      C10    3 C9   C5   H5
CONECT      C11    3 C12  O1   N1
CONECT      C12    4 C11  N2   H6   H7
CONECT      C13    3 C14  C18  N2
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C19    4 C20  C18  H11  H12
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    4 C20  C22  N3   H15
CONECT      C22    3 C21  O2   N2
CONECT      C24    4 C25  C23  H16  H17
CONECT      C27    3 C32  C28  C26
CONECT      C30    3 C31  BR   C29
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C27  C31  H19
CONECT      BR     1 C30
CONECT      C29    3 C30  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C26    4 C27  C25  H22  H23
CONECT      C25    4 C24  C26  N4   H24
CONECT      N4     3 C25  H25  H26
CONECT      C23    3 C24  O3   N3
CONECT      O3     1 C23
CONECT      N3     3 C21  C23  H28
CONECT      C18    3 C13  C19  C17
CONECT      C17    3 C16  C18  H29
CONECT      O2     1 C22
CONECT      N2     3 C12  C13  C22
CONECT      O1     1 C11
CONECT      N1     3 C3   C11  H30
CONECT      O      1 C1
CONECT      N      3 C1   C    H31
CONECT      C      4 N    H32  H33  H34
CONECT      C4     4 C3   C5   H35  H36
CONECT      C5     3 C10  C4   C6
CONECT      CL     1 C9
CONECT      CL1    1 C8
CONECT      C6     3 C7   C5   H37
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C29
CONECT      H21    1 C28
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C25
CONECT      H25    1 N4
CONECT      H26    1 N4
CONECT      H28    1 N3
CONECT      H29    1 C17
CONECT      H30    1 N1
CONECT      H31    1 N
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C6
END   
HET    6XJ             81
HETNAM     6XJ (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[
HETNAM   2 6XJ [(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxida
HETNAM   3 6XJ nylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxi
HETNAM   4 6XJ danylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanami
HETNAM   5 6XJ de
FORMUL      6XJ    C33 H36 Br1 Cl2 N5 O4

RESIDUE   6XK     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C6   N16
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  C5
CONECT      C11    4 C10  C12  C13  H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C11  C12  C14  H9
CONECT      C14    4 C13  N15  H10  H11
CONECT      C19    3 C18  N20  N28
CONECT      C21    3 N20  N22  C23
CONECT      C24    3 N25  C23  H12
CONECT      N25    2 C24  N20
CONECT      C30    4 C31  C29  H13  H14
CONECT      C31    4 C30  C29  H15  H16
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H17
CONECT      C5     3 C10  N4   C6
CONECT      C6     3 C7   C5   H18
CONECT      N15    3 C14  H19  H20
CONECT      N16    3 C7   C17  H22
CONECT      C17    3 N16  C18  N22
CONECT      C18    3 C19  C17  H23
CONECT      N20    3 C19  C21  N25
CONECT      N22    2 C21  C17
CONECT      C23    3 C21  C24  C26
CONECT      C26    2 C23  N27
CONECT      N27    1 C26
CONECT      N28    3 C19  C29  H24
CONECT      C29    4 C30  C31  N28  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C24
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 N4
CONECT      H18    1 C6
CONECT      H19    1 N15
CONECT      H20    1 N15
CONECT      H22    1 N16
CONECT      H23    1 C18
CONECT      H24    1 N28
CONECT      H25    1 C29
END   
HET    6XK             55
HETNAM     6XK ~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[
HETNAM   2 6XK 3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-
HETNAM   3 6XK yl]amino]phenyl]ethanamide
FORMUL      6XK    C22 H24 N8 O1

RESIDUE   6XL     65
CONECT      C4     4 C2   H1   H2   H3
CONECT      C14    3 C13  C15  F16
CONECT      C5     3 C6   C2   C15
CONECT      C6     3 C5   C7   H4
CONECT      C11    3 C13  N10  O12
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   N9   H5
CONECT      C13    3 C14  C11  C7
CONECT      C3     4 C2   H6   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     4 C4   C5   C3   C1
CONECT      N9     2 C8   N10
CONECT      N10    3 C11  N9   C17
CONECT      O12    1 C11
CONECT      C15    3 C14  C5   H12
CONECT      F16    1 C14
CONECT      C17    3 N10  C18  N22
CONECT      C18    3 C17  C19  C38
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  N22  H14
CONECT      N22    2 C17  C21
CONECT      C23    3 C19  C24  C29
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  N31
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  C30
CONECT      C29    3 C23  N28  H16
CONECT      C30    4 N28  H17  H18  H19
CONECT      N31    3 C25  C32  H20
CONECT      C32    3 N31  C33  N37
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  N35  H22
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  N37  H23
CONECT      N37    2 C32  C36
CONECT      C38    4 C18  O39  H24  H25
CONECT      O39    2 C38  H26
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C15
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 N31
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C36
CONECT      H24    1 C38
CONECT      H25    1 C38
CONECT      H26    1 O39
END   
HET    6XL             65
HETNAM     6XL 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-m
HETNAM   2 6XL ethyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-
HETNAM   3 6XL yl]pyridin-2-yl]phthalazin-1-one
FORMUL      6XL    C28 H26 F1 N7 O3

RESIDUE   6XM     72
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C3   H2
CONECT      CA     4 CB   N1   HA1  HA2
CONECT      CB     4 CA   N2   HB2  HB1
CONECT      CC1    4 CD1  N2   HC2  HC1
CONECT      CD1    4 CC1  O1   HD2  HD1
CONECT      O1     2 CD1  CD2
CONECT      CD2    4 O1   CC2  HD3  HD4
CONECT      CC2    4 CD2  N2   HC3  HC4
CONECT      N2     3 CB   CC1  CC2
CONECT      N1     3 CA   C6   C9
CONECT      C6     3 N1   C7   C3
CONECT      C7     3 C6   C8   C11
CONECT      C3     3 C2   C6   H3
CONECT      C8     3 C1   C7   O
CONECT      O      2 C8   C8'
CONECT      C8'    3 O    C1'  C7'
CONECT      C1'    3 C8'  C2'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C6'  H3'
CONECT      C6'    3 C3'  C7'  N1'
CONECT      C7'    3 C8'  C6'  C11
CONECT      C11    4 C7   C7'  C10  H7
CONECT      C10    3 C11  C9   C9'
CONECT      C9     3 N1   C10  C4
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   C4'  H5
CONECT      C4'    3 C5   C9'  H4'
CONECT      C9'    3 C10  C4'  N1'
CONECT      N1'    3 C6'  C9'  CA'
CONECT      CA'    4 N1'  CB' HA2' HA1'
CONECT      CB'    4 CA'  N2' HB1' HB2'
CONECT      N2'    3 CB' CC2' CC1'
CONECT     CC2'    4 N2' CD2' HC3' HC4'
CONECT     CD2'    4CC2'  O1' HD3' HD4'
CONECT      O1'    2CD2' CD1'
CONECT     CD1'    4 O1' CC1' HD2' HD1'
CONECT     CC1'    4 N2' CD1' HC2' HC1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HC2    1 CC1
CONECT      HC1    1 CC1
CONECT      HD2    1 CD1
CONECT      HD1    1 CD1
CONECT      HD3    1 CD2
CONECT      HD4    1 CD2
CONECT      HC3    1 CC2
CONECT      HC4    1 CC2
CONECT      H3     1 C3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H7     1 C11
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H4'    1 C4'
CONECT     HA2'    1 CA'
CONECT     HA1'    1 CA'
CONECT     HB1'    1 CB'
CONECT     HB2'    1 CB'
CONECT     HC3'    1CC2'
CONECT     HC4'    1CC2'
CONECT     HD3'    1CD2'
CONECT     HD4'    1CD2'
CONECT     HD2'    1CD1'
CONECT     HD1'    1CD1'
CONECT     HC2'    1CC1'
CONECT     HC1'    1CC1'
END   
HET    6XM             72
HETNAM     6XM 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-
HETNAM   2 6XM cdef][2,7]naphthyridin-12-iumhexafluorophosphate
FORMUL      6XM    C31 H34 N4 O3

RESIDUE   6XN     57
CONECT      FAC    1 CBI
CONECT      CBI    4 FAC  FAD  FAE  OAX
CONECT      FAD    1 CBI
CONECT      FAE    1 CBI
CONECT      OAX    2 CBI  CBB
CONECT      CBB    3 OAX  CAN  CAM
CONECT      CAN    3 CBB  CAL  H1
CONECT      CAL    3 CAN  CBA  H2
CONECT      CAM    3 CBB  CAK  H3
CONECT      CAK    3 CAM  CBA  H4
CONECT      CBA    3 CAL  CAK  CAT
CONECT      CAT    4 CBA  NBH  H5   H6
CONECT      NBH    3 CAT  CBF  CBD
CONECT      CBF    3 NBH  NAU  CBE
CONECT      NAU    2 CBF  CAH
CONECT      CAH    3 NAU  CAG  H7
CONECT      CAG    3 CAH  CAQ  H8
CONECT      CAQ    3 CAG  CBE  H9
CONECT      CBE    3 CBF  CAQ  NAV
CONECT      NAV    2 CBE  CBD
CONECT      CBD    3 NBH  NAV  CAS
CONECT      CAS    4 CBD  CAR  H10  H11
CONECT      CAR    4 CAS  CAY  H12  H13
CONECT      CAY    3 CAR  OAB  NAW
CONECT      OAB    1 CAY
CONECT      NAW    3 CAY  CBG  H14
CONECT      CBG    4 NAW  CAA  CBC  H15
CONECT      CAA    4 CBG  H16  H17  H18
CONECT      CBC    3 CBG  CAO  CAP
CONECT      CAO    3 CBC  CAI  H19
CONECT      CAI    3 CAO  CAZ  H20
CONECT      CAZ    3 CAI  CLA  CAJ
CONECT      CLA    1 CAZ
CONECT      CAJ    3 CAZ  CAP  H21
CONECT      CAP    3 CBC  CAJ  H22
CONECT      H1     1 CAN
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAK
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAQ
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 NAW
CONECT      H15    1 CBG
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAO
CONECT      H20    1 CAI
CONECT      H21    1 CAJ
CONECT      H22    1 CAP
END   
HET    6XN             57
HETNAM     6XN ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(triflu
HETNAM   2 6XN oromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]p
HETNAM   3 6XN ropanamide
FORMUL      6XN    C25 H22 Cl1 F3 N4 O2

RESIDUE   6XO     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C4   O8   H4   H5
CONECT      C9     3 O8   O18  N10
CONECT      C11    4 P12  N10  H6   H7
CONECT      C14    4 C15  C21  N13  H8
CONECT      C15    3 C14  O25  N16
CONECT      C21    4 C14  C22  H9   H10
CONECT      C22    4 C21  C24  C23  H11
CONECT      C24    4 C22  H12  H13  H14
CONECT      C27    4 C32  C26  C28  H15
CONECT      C30    4 C31  C29  H16  H17
CONECT      C31    4 C30  C32  H18  H19
CONECT      C32    4 C27  C31  H20  H21
CONECT      C33    3 C17  O35  O34
CONECT      C4     3 C3   C7   C5
CONECT      P12    4 C11  O20  O19  N13
CONECT      O20    1 P12
CONECT      O19    2 P12  H22
CONECT      N13    3 C14  P12  H23
CONECT      C23    4 C22  H24  H25  H26
CONECT      O25    1 C15
CONECT      N16    3 C15  C17  H27
CONECT      C17    4 C33  N16  C26  H28
CONECT      O35    2 C33  H29
CONECT      O34    1 C33
CONECT      C26    4 C27  C17  H30  H31
CONECT      C29    4 C30  C28  H32  H33
CONECT      C28    4 C27  C29  H34  H35
CONECT      C5     3 C4   C6   H36
CONECT      C6     3 C1   C5   H37
CONECT      O8     2 C7   C9
CONECT      O18    1 C9
CONECT      N10    3 C9   C11  H38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
xxCONECT      H22    1 O19
CONECT      H23    1 N13
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 N16
CONECT      H28    1 C17
CONECT      H29    1 O35
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 N10
END   
HET    6XO             73
HETNAM     6XO (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(
HETNAM   2 6XO phenylmethoxycarbonylaminomethyl)phosphoryl]amino]penta
HETNAM   3 6XO noyl]amino]propanoic acid
FORMUL      6XO    C24 H38 N3 O7 P1

RESIDUE   6XP     43
CONECT      C50    4 C20 H501 H502 H503
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C19    3 C20  N18  O21
CONECT      C24    4 C9  H241 H242 H243
CONECT      C20    4 C50  C19  C1   H20
CONECT      N13    3 C12  C14  H13
CONECT      N17    3 N18  C15  H17
CONECT      N18    3 C19  N17  H18
CONECT      O16    1 C14
CONECT      O21    1 C19
CONECT      O22    2 C4   H22
CONECT      CL2    1 C10
CONECT      C1     3 C2   C6   C20
CONECT      C4     3 C3   C5   O22
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C10  H7
CONECT      C11    3 C15  C10  C12
CONECT      C9     3 C24  C8   C12
CONECT      C15    4 N17  C11  C14  H15
CONECT      C10    3 CL2  C7   C11
CONECT      C12    3 N13  C11  C9
CONECT      C14    3 N13  O16  C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H18    1 N18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H13    1 N13
CONECT      H17    1 N17
CONECT      H22    1 O22
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H15    1 C15
END   
HET    6XP             43
HETNAM     6XP (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-in
HETNAM   2 6XP dol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
FORMUL      6XP    C18 H18 Cl1 N3 O3

RESIDUE   6XQ     91
CONECT      O1     1 C6
CONECT      C7     3 C4   C8   C12
CONECT      O2     2 C6   H1
CONECT      C6     3 O1   O2   C5
CONECT      C1     4 C3   C2   H2   H3
CONECT      N1     3 C18  C17  C37
CONECT      C5     4 C6   C4   H4   H5
CONECT      C4     4 C7   C5   C3   H6
CONECT      C3     4 C1   C4   C2   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      O3     1 C24
CONECT      C24    3 O3   N2   C23
CONECT      N2     3 C24  C31  C25
CONECT      C31    4 N2   C32  H10  H11
CONECT      C32    4 C31  C35  C34  C33
CONECT      C35    4 C32  H12  H13  H14
CONECT      C34    4 C32  H15  H16  H17
CONECT      C33    4 C32  H18  H19  H20
CONECT      C25    3 N2   N3   C26
CONECT      N3     2 C25  C29
CONECT      C29    3 N3   C30  C28
CONECT      C30    4 C29  H21  H22  H23
CONECT      C28    3 C29  C27  H24
CONECT      C27    3 C28  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C23    3 C24  C22  C18
CONECT      C22    3 C23  C21  H27
CONECT      C21    3 C22  C20  H28
CONECT      C20    3 C21  O4   C19
CONECT      O4     2 C20  C36
CONECT      C36    4 O4   H29  H30  H31
CONECT      C19    3 C20  C18  H32
CONECT      C18    3 N1   C23  C19
CONECT      C17    4 N1   C16  H33  H34
CONECT      C16    4 C17  C15  H35  H36
CONECT      C37    4 N1   C38  H37  H38
CONECT      C38    4 C37  C15  H39  H40
CONECT      C15    4 C16  C38  C14  H41
CONECT      C14    3 C15  O5   C13
CONECT      O5     2 C14  C9
CONECT      C9     3 O5   C8   C10
CONECT      C8     3 C7   C9   H42
CONECT      C13    3 C14  C10  H43
CONECT      C10    3 C9   C13  C11
CONECT      C11    3 C10  C12  H44
CONECT      C12    3 C7   C11  H45
CONECT      H1     1 O2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C35
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C28
CONECT      H25    1 C27
CONECT      H26    1 C26
CONECT      H27    1 C22
CONECT      H28    1 C21
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C19
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C38
CONECT      H40    1 C38
CONECT      H41    1 C15
CONECT      H42    1 C8
CONECT      H43    1 C13
CONECT      H44    1 C11
CONECT      H45    1 C12
END   
HET    6XQ             91
HETNAM     6XQ (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6
HETNAM   2 6XQ -methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperid
HETNAM   3 6XQ in-4-yl]-1-benzofuran-6-yl]propanoic acid
FORMUL      6XQ    C38 H45 N3 O5

RESIDUE   6XR     30
CONECT      C3     4 C2   S4   H3   H31
CONECT      C5     3 S4   N6   C7
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C3   C1   N6   H2
CONECT      C12    3 C13  C10  C17
CONECT      C13    3 C12  C14  H13
CONECT      S4     2 C3   C5
CONECT      N6     2 C5   C2
CONECT      C7     3 C5   C8   N11
CONECT      C8     3 C7   S9   H81
CONECT      S9     2 C8   C10
CONECT      C10    3 C12  S9   N11
CONECT      N11    2 C7   C10
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  O18
CONECT      O18    2 C17 HO18
CONECT      O19    1 C1
CONECT      O20    2 C1   H1
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT      H81    1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT      H1     1 O20
END   
HET    6XR             30
HETNAM     6XR (4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-di
HETNAM   2 6XR hydro-1,3-thiazole-4-carboxylic acid
FORMUL      6XR    C13 H10 N2 O3 S2

RESIDUE   6XS     67
CONECT      C33    3 C32  C29  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  CL3  S30
CONECT      CL3    1 C31
CONECT      S30    2 C31  C29
CONECT      C29    3 C33  S30  C28
CONECT      C28    3 C29  O39  N27
CONECT      O39    1 C28
CONECT      N27    3 C28  C26  H27
CONECT      C26    4 N27  C17 H261 H262
CONECT      C17    4 C26  C18  N16  H17
CONECT      C18    3 C17  O38  N19
CONECT      O38    1 C18
CONECT      N19    3 C18  C20  C24
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C25  C23
CONECT      C25    4 N22 H251 H252 H253
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      N16    3 C17  S15  H16
CONECT      S15    4 N16  O36  O37  C9
CONECT      O36    1 S15
CONECT      O37    1 S15
CONECT      C9     3 S15  C8   C10
CONECT      C8     3 C9   CL4  C7
CONECT      CL4    1 C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  F13  C12
CONECT      F13    1 C11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  N3
CONECT      N3     3 C7   C2   C4
CONECT      C2     4 N3   C1  H21C H22C
CONECT      C1     4 C2   C6  H11C H12C
CONECT      C6     4 C1   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     3 N3   C5   O35
CONECT      O35    1 C4
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H27    1 N27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H17    1 C17
CONECT      H16    1 N16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
END   
HET    6XS             67
HETNAM     6XS 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5
HETNAM   2 6XS -fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-
HETNAM   3 6XS 3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide
FORMUL      6XS    C24 H28 Cl2 F1 N5 O5 S2

RESIDUE   6XT     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C7     3 C2   C6   N8
CONECT      C9     3 C11  N8   O10
CONECT      C11    4 C9   H5   H6   H7
CONECT      C13    3 C14  N18  N12
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  N22
CONECT      N18    2 C13  C17
CONECT      C19    3 C20  C17  H9
CONECT      C20    3 C19  N21  H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C7   C5   H14
CONECT      N8     3 C7   C9   H15
CONECT      O10    1 C9
CONECT      N12    3 C13  C5   H16
CONECT      N16    3 C15  C17  N21
CONECT      C17    3 N18  C19  N16
CONECT      N21    2 C20  N16
CONECT      N22    3 C15  C23  H17
CONECT      C23    4 C24  N22  C25  H18
CONECT      C25    4 C24  C23  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 N8
CONECT      H16    1 N12
CONECT      H17    1 N22
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    6XT             45
HETNAM     6XT ~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-
HETNAM   2 6XT 5-yl]amino]-2-methyl-phenyl]ethanamide
FORMUL      6XT    C18 H20 N6 O1

RESIDUE   6XU     55
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  N07  C28
CONECT      C03    3 C02  C04  C24
CONECT      C04    3 C03  N05  C13
CONECT      N05    3 C04  C06  H4
CONECT      C06    3 N05  N07  C08
CONECT      N07    2 C02  C06
CONECT      C08    3 C06  N09  S12
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  H5
CONECT      C11    3 C10  S12  H6
CONECT      S12    2 C08  C11
CONECT      C13    4 C04  N14  H7   H8
CONECT      N14    3 C13  C15  C18
CONECT      C15    4 N14  C16  H10  H11
CONECT      C16    4 C15  C17  F22  F23
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 N14  C17  C19  H14
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H15
CONECT      F22    1 C16
CONECT      F23    1 C16
CONECT      C24    3 C03  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24  C27
CONECT      C27    4 O26  H16  H17  H18
CONECT      C28    3 C02  C29  C33
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  C32  F34
CONECT      C32    3 C31  C33  H21
CONECT      C33    3 C28  C32  H22
CONECT      F34    1 C31
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N05
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 O21
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C32
CONECT      H22    1 C33
END   
HET    6XU             55
HETNAM     6XU (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxy
HETNAM   2 6XU carbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-y
HETNAM   3 6XU l]methyl]pyrrolidine-2-carboxylic acid
FORMUL      6XU    C22 H21 F3 N4 O4 S1

RESIDUE   6XV     48
CONECT      N10    3 C09  C11  H1
CONECT      C14    3 C07  C15  H2
CONECT      C18    3 C19  C17  H3
CONECT      C19    3 C18  C26  N20
CONECT      C26    3 C19  C27  H4
CONECT      C27    3 C26  C16  H5
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C16
CONECT      N03    3 C02  C04  H6
CONECT      C04    3 N03  C05  C15
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C14  C06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N10  N08  N13
CONECT      C11    4 N10  C12  H9   H10
CONECT      C12    4 C11  N13  H11  H12
CONECT      N13    3 C09  C12  H13
CONECT      C15    3 C14  C04  H14
CONECT      C16    3 C27  C02  C17
CONECT      C17    3 C18  C16  H15
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  N25
CONECT      N22    3 C21  C23  H16
CONECT      C23    4 N22  C24  H17  H18
CONECT      C24    4 C23  N25  H19  H20
CONECT      N25    3 C21  C24  H21
CONECT      H1     1 N10
CONECT      H2     1 C14
CONECT      H3     1 C18
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 N03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 N22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N25
END   
HET    6XV             48
HETNAM     6XV 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihy
HETNAM   2 6XV dro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochlo
HETNAM   3 6XV ride
FORMUL      6XV    C19 H21 N7 O1

RESIDUE   6XW     68
CONECT      C10    3 N12  C09  H1
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  N14  C52
CONECT      C21    4 C18  N24  H2   H3
CONECT      C26    4 N24  C29  H4   H5
CONECT      C01    4 C05  H6   H7   H8
CONECT      C05    3 C01  C06  C55
CONECT      C06    3 C05  C08  H9
CONECT      C08    3 C06  C09  C52
CONECT      C09    3 C10  C08  C57
CONECT      N14    3 C13  C16  H10
CONECT      C16    4 N14  C18  C29  H11
CONECT      C18    4 C21  C16  H12  H13
CONECT      N24    3 C21  C26  H14
CONECT      C29    4 C26  C16  O31  H16
CONECT      O31    2 C29  C32
CONECT      C32    4 O31  C35  H17  H18
CONECT      C35    4 C32  C37  C49  H19
CONECT      C37    4 C35  C40  H20  H21
CONECT      C40    4 C37  S43  H22  H23
CONECT      S43    4 C40  O44  O45  C46
CONECT      O44    1 S43
CONECT      O45    1 S43
CONECT      C46    4 S43  C49  H24  H25
CONECT      C49    4 C35  C46  H26  H27
CONECT      C52    3 C13  C08  N53
CONECT      N53    3 C52  C55  H28
CONECT      C55    3 C05  N53  O56
CONECT      O56    1 C55
CONECT      C57    3 C09  C58  C67
CONECT      C58    3 C57  N60  H29
CONECT      N60    2 C58  C61
CONECT      C61    3 N60  C63  H30
CONECT      C63    3 C61  N64  C67
CONECT      N64    3 C63  H31  H32
CONECT      C67    3 C57  C63  H33
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C06
CONECT      H10    1 N14
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 N24
CONECT      H16    1 C29
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C35
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C49
CONECT      H27    1 C49
CONECT      H28    1 N53
CONECT      H29    1 C58
CONECT      H30    1 C61
CONECT      H31    1 N64
CONECT      H32    1 N64
CONECT      H33    1 C67
END   
HET    6XW             68
HETNAM     6XW 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetr
HETNAM   2 6XW ahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-
HETNAM   3 6XW 3-methyl-1,7-naphthyridin-2(1H)-one
FORMUL      6XW    C25 H32 N6 O4 S1

RESIDUE   6XX     73
CONECT      C13    4 N11  C16  H1   H2
CONECT      C22    4 C24  C19  C36  H3
CONECT      C24    4 C22  C27  H4   H5
CONECT      C01    4 O05  H6   H7   H8
CONECT      O05    2 C01  C06
CONECT      C06    4 O05  C08  C39  H9
CONECT      C08    4 C06  N11  H10  H11
CONECT      N11    3 C13  C08  H12
CONECT      C16    4 C13  O18  C39  H14
CONECT      O18    2 C16  C19
CONECT      C19    4 C22  O18  H15  H16
CONECT      C27    4 C24  C30  H17  H18
CONECT      C30    4 C27  F31  F32  C33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      C33    4 C30  C36  H19  H20
CONECT      C36    4 C22  C33  H21  H22
CONECT      C39    4 C06  C16  N41  H23
CONECT      N41    3 C39  C43  H24
CONECT      C43    3 N41  N44  C73
CONECT      N44    2 C43  C45
CONECT      C45    3 N44  C47  H25
CONECT      C47    3 C45  C48  C61
CONECT      C48    3 C47  C49  C59
CONECT      C49    3 C48  N51  H26
CONECT      N51    2 C49  C52
CONECT      C52    3 N51  C54  H27
CONECT      C54    3 C52  C55  C59
CONECT      C55    4 C54  H28  H29  H30
CONECT      C59    3 C48  C54  H31
CONECT      C61    3 C47  C62  C73
CONECT      C62    3 C61  C64  H32
CONECT      C64    3 C62  C65  C69
CONECT      C65    4 C64  H33  H34  H35
CONECT      C69    3 C64  O70  N71
CONECT      O70    1 C69
CONECT      N71    3 C69  C73  H36
CONECT      C73    3 C43  C61  N71
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C06
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 N11
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C39
CONECT      H24    1 N41
CONECT      H25    1 C45
CONECT      H26    1 C49
CONECT      H27    1 C52
CONECT      H28    1 C55
CONECT      H29    1 C55
CONECT      H30    1 C55
CONECT      H31    1 C59
CONECT      H32    1 C62
CONECT      H33    1 C65
CONECT      H34    1 C65
CONECT      H35    1 C65
CONECT      H36    1 N71
END   
HET    6XX             73
HETNAM     6XX 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-me
HETNAM   2 6XX thoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-
HETNAM   3 6XX 3-yl)-1,7-naphthyridin-2(1H)-one
FORMUL      6XX    C28 H35 F2 N5 O3

RESIDUE   6XY     40
CONECT      C2     3 C7   C1   S1
CONECT      C3     3 C4   C8   S1
CONECT      N1     3 C4   C12  C1
CONECT      C4     3 C3   N1   C11
CONECT      C5     3 C6   C17  BR1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H3
CONECT      C8     3 C3   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C12    4 N1   C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  N2   H11  H12
CONECT      C15    4 N2   H13  H14  H15
CONECT      C16    4 N2   H16  H17  H18
CONECT      N2     3 C14  C15  C16
CONECT      C1     3 C2   N1   C17
CONECT      C17    3 C5   C1   H20
CONECT      S1     2 C2   C3
CONECT      C11    3 C4   C10  H21
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C11
CONECT      BR1    1 C5
END   
HET    6XY             40
HETNAM     6XY bromopromazine
FORMUL      6XY    C17 H19 Br1 N2 S1

RESIDUE   6XZ     50
CONECT      CAA    4 OAQ  H1   H2   H3
CONECT      OAQ    2 CAA  CAS
CONECT      CAS    3 OAQ  CAF  CAE
CONECT      CAF    3 CAS  CAH  H4
CONECT      CAH    3 CAF  CAU  H5
CONECT      CAE    3 CAS  CAG  H6
CONECT      CAG    3 CAE  CAU  H7
CONECT      CAU    3 CAH  CAG  NBB
CONECT      NBB    3 CAU  CAO  CAN
CONECT      CAO    4 NBB  CAM  H8   H9
CONECT      CAM    4 CAO  NBA  H10  H11
CONECT      CAN    4 NBB  CAL  H12  H13
CONECT      CAL    4 CAN  NBA  H14  H15
CONECT      NBA    3 CAM  CAL  CAP
CONECT      CAP    4 NBA  CAV  H17  H18
CONECT      CAV    3 CAP  CAK  CAY
CONECT      CAK    3 CAV  CAX  H19
CONECT      CAX    3 CAK  OAB  OAR
CONECT      OAB    1 CAX
CONECT      OAR    2 CAX  CAZ
CONECT      CAZ    3 OAR  CAY  CAW
CONECT      CAY    3 CAV  CAZ  CAJ
CONECT      CAJ    3 CAY  CAI  H20
CONECT      CAI    3 CAJ  CAT  H21
CONECT      CAT    3 CAI  OAC  CAW
CONECT      OAC    2 CAT  H22
CONECT      CAW    3 CAZ  CAT  OAD
CONECT      OAD    2 CAW  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAK
CONECT      H20    1 CAJ
CONECT      H21    1 CAI
CONECT      H22    1 OAC
CONECT      H23    1 OAD
END   
HET    6XZ             50
HETNAM     6XZ 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(o
HETNAM   2 6XZ xidanyl)chromen-2-one
FORMUL      6XZ    C21 H22 N2 O5

RESIDUE   6Y0     31
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAI  H4   H5
CONECT      CAI    4 CAH  CAJ  H6   H7
CONECT      CAJ    4 CAI  CAM  H8   H9
CONECT      CAM    3 CAJ  CAG  CAP
CONECT      CAG    3 CAM  CAO  H10
CONECT      CAO    3 CAG  OAB  OAK
CONECT      OAB    1 CAO
CONECT      OAK    2 CAO  CAQ
CONECT      CAQ    3 OAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  CAF
CONECT      CAF    3 CAP  CAE  H11
CONECT      CAE    3 CAF  CAL  H12
CONECT      CAL    3 CAE  OAC  CAN
CONECT      OAC    2 CAL  H13
CONECT      CAN    3 CAQ  CAL  OAD
CONECT      OAD    2 CAN  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAE
CONECT      H13    1 OAC
CONECT      H14    1 OAD
END   
HET    6Y0             31
HETNAM     6Y0 4-butyl-7,8-bis(oxidanyl)chromen-2-one
FORMUL      6Y0    C13 H14 O4

RESIDUE   6Y1     41
CONECT     SE05    2 C06  H1
CONECT      C06    3SE05  C07  C24
CONECT      C07    3 C06  C08  C21
CONECT      C08    3 C07  N09  O20
CONECT      N09    3 C08  C10  H2
CONECT      C10    4 N09  C11  C14  C19
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  C13  C18  H5
CONECT      C13    4 C12  C15  H6   H7
CONECT      C14    4 C10  C15  H8   H9
CONECT      C15    4 C13  C14  C16  H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  C19  H13
CONECT      C18    4 C12  C17  H14  H15
CONECT      C19    4 C10  C17  H16  H17
CONECT      O20    1 C08
CONECT      C21    3 C07  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C06  C23  H21
CONECT      H1     1SE05
CONECT      H2     1 N09
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
END   
HET    6Y1             41
HETSYN     6Y1 Adamantyl Ebselen (open form)
HETNAM     6Y1 ~{N}-(1-adamantyl)-2-selanyl-benzamide
FORMUL      6Y1    C17 H21 N1 O1 Se1

RESIDUE   6Y2     69
CONECT      CAB    3 CAC  CAG  OAA
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  NAH
CONECT      CAF    3 CAE  CAG  H3
CONECT      CAG    3 CAB  CAF  H4
CONECT      CAL    4 CAO  OBB  OAA  H5
CONECT      CAO    4 CAL  CAS  NAP  H6
CONECT      CAW    4 CBA  O1   CAS  H7
CONECT      CBA    4 CAW  OBB  CBE  H8
CONECT      CBK    4 CBG  H9   H10  H11
CONECT      CBG    3 CBK  OBH  N2
CONECT      OBH    1 CBG
CONECT      N2     3 CBG  C2   H12
CONECT      C2     4 N2   C3   C1   H13
CONECT      C3     4 C2   O3   C4   H14
CONECT      O3     2 C3   H15
CONECT      C4     4 C3   O4   C5   H16
CONECT      O4     2 C4   H17
CONECT      C5     4 C4   C6   O5   H18
CONECT      C6     4 C5   O6   H19  H20
CONECT      O6     2 C6   H21
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H22
CONECT      O1     2 CAW  C1
CONECT      OBB    2 CAL  CBA
CONECT      CBE    4 CBA  OBF  H23  H24
CONECT      OBF    2 CBE  H25
CONECT      CAS    4 CAO  CAW  OAT  H26
CONECT      OAT    2 CAS  H27
CONECT      NAP    3 CAO  CBI  H28
CONECT      CBI    3 NAP  OBJ  CBL
CONECT      OBJ    1 CBI
CONECT      CBL    4 CBI  H29  H30  H31
CONECT      OAA    2 CAB  CAL
CONECT      NAH    3 CAE  OAJ  OAI
CONECT      OAJ    1 NAH
CONECT      OAI    1 NAH
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAL
CONECT      H6     1 CAO
CONECT      H7     1 CAW
CONECT      H8     1 CBA
CONECT      H9     1 CBK
CONECT      H10    1 CBK
CONECT      H11    1 CBK
CONECT      H12    1 N2
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 O3
CONECT      H16    1 C4
CONECT      H17    1 O4
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 O6
CONECT      H22    1 C1
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 OBF
CONECT      H26    1 CAS
CONECT      H27    1 OAT
CONECT      H28    1 NAP
CONECT      H29    1 CBL
CONECT      H30    1 CBL
CONECT      H31    1 CBL
END   
HET    6Y2             69
HETNAM     6Y2 ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4
HETNAM   2 6Y2 ~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-ni
HETNAM   3 6Y2 trophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-
HETNAM   4 6Y2 4,5-bis(oxidanyl)oxan-3-yl]ethanamide
FORMUL      6Y2    C22 H31 N3 O13

RESIDUE   6Y3     29
CONECT      C10    3 C09  C11  H1
CONECT     SE07    2 C08  H2
CONECT      C08    3SE07  C09  C13
CONECT      C09    3 C10  C08  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C08  C12  C14
CONECT      C14    3 C13  N15  O23
CONECT      N15    3 C14  C16  H6
CONECT      C16    3 N15  C17  C22
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  N20  C21
CONECT      N20    3 C19  H9   H10
CONECT      C21    3 C19  C22  H11
CONECT      C22    3 C16  C21  H12
CONECT      O23    1 C14
CONECT      H1     1 C10
CONECT      H2     1SE07
CONECT      H3     1 C09
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 N15
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 N20
CONECT      H10    1 N20
CONECT      H11    1 C21
CONECT      H12    1 C22
END   
HET    6Y3             29
HETSYN     6Y3 amino-ebselen (open form)
HETNAM     6Y3 ~{N}-(4-aminophenyl)-2-selanyl-benzamide
FORMUL      6Y3    C13 H12 N2 O1 Se1

RESIDUE   6Y4     55
CONECT      N4     3 C8   C14  N5
CONECT      C8     3 N4   C7   H1
CONECT      N3     3 C4   C6   C10
CONECT      C5     3 C2   N2   H2
CONECT      C4     3 N3   N2   N1
CONECT      C3     3 C2   N1   C21
CONECT      C6     4 N3   C7   H3   H4
CONECT      C7     3 C8   C6   C9
CONECT      C2     3 C5   C3   C1
CONECT      C1     4 C2   O1   H5   H6
CONECT      N2     2 C5   C4
CONECT      N1     2 C4   C3
CONECT      C9     3 C7   C10  N5
CONECT      C14    3 N4   C15  C20
CONECT      C13    4 C11  H7   H8   H9
CONECT      O3     1 S
CONECT      C15    3 C14  C16  H10
CONECT      C12    4 C11  H11  H12  H13
CONECT      C11    4 C13  C12  C10  H14
CONECT      C10    4 N3   C9   C11  H15
CONECT      C16    3 C15  C18  S
CONECT      C17    4 S    H16  H17  H18
CONECT      C21    4 C3   F3   F1   F2
CONECT      C20    3 C14  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      C18    3 C16  C19  H21
CONECT      F3     1 C21
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      O1     2 C1   H22
CONECT      N5     2 N4   C9
CONECT      S      4 O3   C16  C17  O2
CONECT      O2     1 S
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 O1
END   
HET    6Y4             55
HETNAM     6Y4 [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,
HETNAM   2 6Y4 6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl
HETNAM   3 6Y4 )pyrimidin-5-yl]methanol
FORMUL      6Y4    C21 H22 F3 N5 O3 S1

RESIDUE   6Y5     16
CONECT      O10    1 C5
CONECT      C5     3 O10  C6   C4
CONECT      C6     3 C5   O8   O7
CONECT      O8     1 C6
CONECT      O7     2 C6   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C3     4 C4   C2   H4   H5
CONECT      C2     4 C3   F1   H6   H7
CONECT      F1     1 C2
CONECT      H1     1 O7
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C2
END   
HET    6Y5             16
HETNAM     6Y5 5-fluoranyl-2-oxidanylidene-pentanoic acid
FORMUL      6Y5    C5 H7 F1 O3

RESIDUE   6Y6     55
CONECT      O1B    2 C1  HOB1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4   C41  N41
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      C41    3 N4   C42  H14
CONECT      N41    2 N4   N42
CONECT      C42    3 C41  N42  C43
CONECT      N42    2 N41  C42
CONECT      C43    4 C42  O44  H15  H16
CONECT      O44    2 C43  C45
CONECT      C45    4 O44  H17  H18  H19
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C53  C54  H11
CONECT      C53    4 C11  H21  H22  H23
CONECT      C54    4 C11  H24  H25  H26
CONECT     HOB1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      H14    1 C41
CONECT      H15    1 C43
CONECT      H16    1 C43
CONECT      H17    1 C45
CONECT      H18    1 C45
CONECT      H19    1 C45
CONECT      H11    1 C11
CONECT      H21    1 C53
CONECT      H22    1 C53
CONECT      H23    1 C53
CONECT      H24    1 C54
CONECT      H25    1 C54
CONECT      H26    1 C54
END   
HET    6Y6             55
HETSYN     6Y6 (2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-
HETSYN   2 6Y6 1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3
HETSYN   3 6Y6 -tris(oxi  danyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carb
HETSYN   4 6Y6 oxylic acid
HETNAM     6Y6 2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,
HETNAM   2 6Y6 3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-
HETNAM   3 6Y6 D-galacto  -non-2-enonic acid
FORMUL      6Y6    C17 H26 N4 O8

RESIDUE   6Y7     50
CONECT      C1     3 C    C19  N
CONECT      C2     3 C6   N    C3
CONECT      C4     4 N1   C5   H1   H2
CONECT      C6     3 C2   N2   H3
CONECT      C7     3 C8   C11  N
CONECT      C8     4 C7   C9   C10  H4
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C8   C9   H7   H8
CONECT      C11    3 C7   C19  S
CONECT      C12    3 C13  S    C18
CONECT      C13    3 C12  C14  H9
CONECT      CL     1 C22
CONECT      C22    3 CL   C    C21
CONECT      C      3 C1   C22  F
CONECT      F      1 C
CONECT      C21    3 C22  C20  H10
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C1   C11  C20
CONECT      S      2 C11  C12
CONECT      C18    3 C12  F1   C16
CONECT      F1     1 C18
CONECT      C16    3 C18  C17  C15
CONECT      C17    3 C16  O1   O
CONECT      O1     1 C17
CONECT      O      2 C17  H12
CONECT      C15    3 C16  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      N      3 C1   C2   C7
CONECT      N2     2 C6   N1
CONECT      N1     3 C4   N2   C3
CONECT      C3     3 C2   N1   H15
CONECT      C5     4 C4   H16  H17  H18
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 O
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C5
END   
HET    6Y7             50
HETNAM     6Y7 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-
HETNAM   2 6Y7 fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
FORMUL      6Y7    C23 H18 Cl1 F2 N3 O2 S1

RESIDUE   6Y8     52
CONECT      C10    3 C11  C9   H1
CONECT      C12    3 C13  N1   H2
CONECT      C13    3 C12  C14  C4
CONECT      C15    3 C16  N4   N2
CONECT      C19    4 O2   H3   H4   H5
CONECT      F      1 C16
CONECT      C16    3 C15  F    C17
CONECT      C17    3 C16  N3   H6
CONECT      N3     2 C17  C18
CONECT      C18    3 N3   O2   N4
CONECT      O2     2 C19  C18
CONECT      N4     2 C15  C18
CONECT      N2     3 C15  C3   C14
CONECT      C3     4 N2   C1   C4   H7
CONECT      C1     4 C3   C2   C    H8
CONECT      C2     4 C1   H9   H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      C14    4 C13  N2   H15  H16
CONECT      C4     3 C13  C3   N
CONECT      N1     3 C12  N    C5
CONECT      N      2 C4   N1
CONECT      C5     3 N1   C11  C6
CONECT      C11    3 C10  C5   H17
CONECT      C9     3 C10  C7   H18
CONECT      C7     3 C9   C6   S
CONECT      C6     3 C5   C7   H19
CONECT      S      4 C7   O    O1   C8
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C8     4 S    H20  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C17
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C11
CONECT      H18    1 C9
CONECT      H19    1 C6
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
END   
HET    6Y8             52
HETNAM     6Y8 (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-m
HETNAM   2 6Y8 ethylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3
HETNAM   3 6Y8 ,4-c]pyrazole
FORMUL      6Y8    C20 H22 F1 N5 O3 S1

RESIDUE   6Y9     23
CONECT      CD     4 CG   N    HD2  HD3
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CA     4 CB   C    N    C38
CONECT      C37    4 N    H5   H6   H7
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CD   CA   C37
CONECT      C38    4 CA   H57  H58  H59
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H57    1 C38
CONECT      H58    1 C38
CONECT      H59    1 C38
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    6Y9             23
HETNAM     6Y9 (2~{R})-1,2-dimethylpyrrolidine-2-carboxylic acid
FORMUL      6Y9    C7 H13 N1 O2

RESIDUE   6YA     53
CONECT      C10    3 C04  C09  H1
CONECT      C13    4 C12  S14  H2   H3
CONECT      C17    4 S14  H4   H5   H6
CONECT      C20    3 N19  O21  N22
CONECT      C24    3 N19  C23  C25
CONECT      C28    3 C23  C27  H7
CONECT      C01    3 C02  C05  H8
CONECT      C02    3 C01  N03  C18
CONECT      N03    3 C02  C04  C11
CONECT      C04    3 C10  N03  C05
CONECT      C05    3 C01  C04  C06
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  CL8  C09
CONECT      CL8    1 C07
CONECT      C09    3 C10  C07  H10
CONECT      C11    4 N03  C12  H11  H12
CONECT      C12    4 C13  C11  H13  H14
CONECT      S14    4 C13  C17  O15  O16
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C18    4 C02  N19  H15  H16
CONECT      N19    3 C20  C24  C18
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C29
CONECT      C23    3 C24  C28  N22
CONECT      C25    3 C24  N26  H17
CONECT      N26    2 C25  C27
CONECT      C27    3 C28  N26  H18
CONECT      C29    4 N22  C30  H19  H20
CONECT      C30    4 C29  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 C06
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
END   
HET    6YA             53
HETNAM     6YA 3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]me
HETNAM   2 6YA thyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyrid
HETNAM   3 6YA in-2-one
FORMUL      6YA    C21 H20 Cl1 F3 N4 O3 S1

RESIDUE   6YB     60
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      C6     3 N1   C5   N6
CONECT      N10    3 C11  C12 H103
CONECT      C11    4 N10  C10 H112 H111
CONECT      C10    4 C11  ND  H102 H101
CONECT      ND     3 C10  C5'  CG
CONECT      C5'    4 ND   C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' H1'1
CONECT      N9     3 C4   C1'  C8
CONECT      C5     3 C4   C6   N7
CONECT      N6     3 C6   H62  H61
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H81
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' H2'2
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      O3'    2 C3' H3'2
CONECT      CG     4 ND   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C12    3 N10  N12  N11
CONECT      N12    2 C12 H121
CONECT      N11    3 C12 H113  H4
CONECT      OXT    2 C    H5
CONECT      H21    1 C2
CONECT     H103    1 N10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT     H4'1    1 C4'
CONECT     H1'1    1 C1'
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H81    1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 O3'
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT     H121    1 N12
CONECT     H113    1 N11
CONECT      H4     1 N11
CONECT      H5     1 OXT
END   
HET    6YB             60
HETNAM     6YB (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9
HETNAM   2 6YB -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimida
HETNAM   3 6YB midoethyl)amino]-2-azanyl-butanoic acid
FORMUL      6YB    C17 H28 N10 O5

RESIDUE   6YC     55
CONECT      CAU    3 CAV  CAR  H1
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CBA    3 CAV  CAZ  H2
CONECT      CAZ    3 CBA  CAY  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CAY  CAW  H5
CONECT      CAW    3 CAV  CAX  CAT
CONECT      CAT    3 CAW  CAS  H6
CONECT      CAS    3 CAT  CAR  H7
CONECT      CAR    3 CAU  CAS  CAB
CONECT      CAB    3 CAR  OAA  NAC
CONECT      OAA    1 CAB
CONECT      NAC    3 CAB  CAD  CAH
CONECT      CAD    4 NAC  CAE  H8   H9
CONECT      CAE    4 CAD  OAF  H10  H11
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  H12  H13  H14
CONECT      CAH    4 NAC  CAI  H15  H16
CONECT      CAI    4 CAH  CAQ  CAJ  H17
CONECT      CAQ    4 CAI  NAM  H18  H19
CONECT      CAJ    4 CAI  CAK  H20  H21
CONECT      CAK    4 CAJ  CAL  H22  H23
CONECT      CAL    4 CAK  NAM  H24  H25
CONECT      NAM    3 CAQ  CAL  CAN
CONECT      CAN    4 NAM  CAO  H27  H28
CONECT      CAO    2 CAN  CAP
CONECT      CAP    2 CAO  H29
CONECT      H1     1 CAU
CONECT      H2     1 CBA
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAX
CONECT      H6     1 CAT
CONECT      H7     1 CAS
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAK
CONECT      H23    1 CAK
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAP
END   
HET    6YC             55
HETNAM     6YC ~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiper
HETNAM   2 6YC idin-3-yl]methyl]naphthalene-2-carboxamide
FORMUL      6YC    C23 H28 N2 O2

RESIDUE   6YD     39
CONECT      N01    3 C02  C15  H1
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  N05  C09
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C10
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C04  C08  H4
CONECT      C10    3 C06  C11  C14
CONECT      C11    3 C10  N12  H5
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  C24
CONECT      C14    3 C10  N13  H6
CONECT      C15    3 N01  C16  C19
CONECT      C16    3 C15  N17  H7
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 C15  N18  C21
CONECT      C20    4 N17  H8   H9   H10
CONECT      C21    3 C19  N22  O23
CONECT      N22    3 C21  H11  H12
CONECT      O23    1 C21
CONECT      C24    4 N13  H13  H14  H15
CONECT      H1     1 N01
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 N22
CONECT      H12    1 N22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
END   
HET    6YD             39
HETNAM     6YD ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methy
HETNAM   2 6YD lpyrazol-4-yl)pyridine-2-carboxamide
FORMUL      6YD    C15 H15 N7 O2

RESIDUE   6YE     46
CONECT      N01    3 C02  C19  H1
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C08
CONECT      C05    3 C04  N06  H2
CONECT      N06    2 C05  N07
CONECT      N07    3 N06  C08  C12
CONECT      C08    3 C04  N07  N09
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  N13
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 N07  C11  H4
CONECT      N13    3 C10  C14  C18
CONECT      C14    4 N13  C15  H5   H6
CONECT      C15    4 C14  N16  H7   H8
CONECT      N16    3 C15  C17  H9
CONECT      C17    4 N16  C18  H11  H12
CONECT      C18    4 N13  C17  H13  H14
CONECT      C19    3 N01  C20  C23
CONECT      C20    3 C19  N21  C24
CONECT      N21    2 C20  N22
CONECT      N22    3 N21  C23  C27
CONECT      C23    3 C19  N22  H15
CONECT      C24    3 C20  N25  O26
CONECT      N25    3 C24  H16  H17
CONECT      O26    1 C24
CONECT      C27    4 N22  H18  H19  H20
CONECT      H1     1 N01
CONECT      H2     1 C05
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 N16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 N25
CONECT      H17    1 N25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
END   
HET    6YE             46
HETNAM     6YE ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazi
HETNAM   2 6YE n-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
FORMUL      6YE    C16 H19 N9 O2

RESIDUE   6YF     40
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C18
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C14
CONECT      N6     3 C5   S7   H6
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    4 S7   F11  F12  F13
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F13    1 C10
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  O16  C18
CONECT      O16    2 C15  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C18    3 C3   C15  O19
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    2 C23  N25
CONECT      N25    1 C24
CONECT      C26    3 C23  CL   C28
CONECT      CL     1 C26
CONECT      C28    3 C20  C26  H28
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H22    1 C22
END   
HET    6YF             40
HETNAM     6YF N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl
HETNAM   2 6YF ]-1,1,1-tris(fluoranyl)methanesulfonamide
FORMUL      6YF    C16 H12 Cl1 F3 N2 O5 S1

RESIDUE   6YG     48
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  C08
CONECT      N03    3 C02  C04  H23
CONECT      C04    3 N03  C05  C14
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 N01  C05  O07
CONECT      O07    1 C06
CONECT      C08    4 C02  C09  C13  H3
CONECT      C09    4 C08  N10  H4   H5
CONECT      N10    3 C09  C11  C19
CONECT      C11    4 N10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C08  C12  H11  H12
CONECT      C14    3 C04  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C14  C17  H15
CONECT      C19    4 N10  C20  H16  H17
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  N22  H18
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  O26
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H19
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  H20  H21  H22
CONECT      H1     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 N03
END   
HET    6YG             48
HETNAM     6YG 2-[(3~{S})-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin
HETNAM   2 6YG -3-yl]-6-thiophen-2-yl-1~{H}-pyrimidin-4-one
FORMUL      6YG    C19 H21 N5 O2 S1

RESIDUE   6YH     35
CONECT      O12    1 C11
CONECT      C11    3 O12  C4   C13
CONECT      C4     3 C11  C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C2   C6   S7
CONECT      S7     4 C1   O9   N10  O8
CONECT      O9     1 S7
CONECT      N10    3 S7   H5   H6
CONECT      O8     1 S7
CONECT      C13    4 C11  N14  H7   H8
CONECT      N14    3 C13  C18  C16
CONECT      C18    3 N14  C20  C19
CONECT      C20    3 C18  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C19  H12
CONECT      C19    3 C18  C23  N17
CONECT      N17    2 C19  C16
CONECT      C16    3 N14  N17  H13
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N10
CONECT      H6     1 N10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C16
END   
HET    6YH             35
HETNAM     6YH 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
FORMUL      6YH    C15 H13 N3 O3 S1

RESIDUE   6YI     60
CONECT      N      3 CA   CAQ  CAT
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    NAE
CONECT      O      1 C
CONECT      CB     4 CA   SAP  H2   H3
CONECT      CAF    3 CAG  CAK  NAE
CONECT      CAG    3 CAF  CAH  H4
CONECT      CAH    3 CAG  CAI  H5
CONECT      CAI    3 CAH  CAJ  H6
CONECT      CAJ    3 CAI  CAK  NAN
CONECT      CAK    3 CAF  CAJ  CAL
CONECT      CAL    3 CAK  NAM  H7
CONECT      CAQ    4 N    SAP  H8   H9
CONECT      CAT    3 N    CAV  OAU
CONECT      CAV    4 CAT  CAW  CBE  CBH
CONECT      CAW    3 CAV  CAX  CBB
CONECT      CAX    3 CAW  CAY  H10
CONECT      CAY    3 CAX  CAZ  H11
CONECT      CAZ    3 CAY  CBA  OBC
CONECT      CBA    3 CAZ  CBB  H12
CONECT      CBB    3 CAW  CBA  H13
CONECT      CBD    4 OBC  H14  H15  H16
CONECT      CBE    4 CAV  CBF  H17  H18
CONECT      CBF    4 CBE  CBG  H19  H20
CONECT      CBG    4 CBF  CBH  H21  H22
CONECT      CBH    4 CAV  CBG  H23  H24
CONECT      NAE    3 C    CAF  H25
CONECT      NAM    2 CAL  NAN
CONECT      NAN    3 CAJ  NAM  H26
CONECT      OAR    1 SAP
CONECT      OAS    1 SAP
CONECT      OAU    1 CAT
CONECT      OBC    2 CAZ  CBD
CONECT      SAP    4 CB   CAQ  OAR  OAS
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAL
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAX
CONECT      H11    1 CAY
CONECT      H12    1 CBA
CONECT      H13    1 CBB
CONECT      H14    1 CBD
CONECT      H15    1 CBD
CONECT      H16    1 CBD
CONECT      H17    1 CBE
CONECT      H18    1 CBE
CONECT      H19    1 CBF
CONECT      H20    1 CBF
CONECT      H21    1 CBG
CONECT      H22    1 CBG
CONECT      H23    1 CBH
CONECT      H24    1 CBH
CONECT      H25    1 NAE
CONECT      H26    1 NAN
END   
HET    6YI             60
HETNAM     6YI (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopen
HETNAM   2 6YI tyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-
HETNAM   3 6YI carboxamide
FORMUL      6YI    C24 H26 N4 O5 S1

RESIDUE   6YJ     34
CONECT      N3     3 C15  H10  H2
CONECT      C20    3 C21  C19  N4
CONECT      C21    3 C20  C22  H20
CONECT      C18    3 C19  C17  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C19    3 C20  C18  H26
CONECT      C26    3 C24  O3   O4
CONECT      C15    4 N3   C16  C23  H35
CONECT      C17    3 C18  C16  C22
CONECT      C22    3 C21  C17  H36
CONECT      N4     3 C20  H37  H38
CONECT      C23    4 C15  C24  H39  H40
CONECT      C24    4 C26  C23  C25  H41
CONECT      C25    4 C24  H42  H43  H44
CONECT      O3     1 C26
CONECT      O4     2 C26  H45
CONECT      H10    1 N3
CONECT      H20    1 C21
CONECT      H23    1 C18
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C19
CONECT      H35    1 C15
CONECT      H36    1 C22
CONECT      H37    1 N4
CONECT      H38    1 N4
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C25
CONECT      H43    1 C25
CONECT      H44    1 C25
CONECT      H45    1 O4
CONECT      H2     1 N3
END   
HET    6YJ             34
HETNAM     6YJ (2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-penta
HETNAM   2 6YJ noic acid
FORMUL      6YJ    C12 H18 N2 O2

RESIDUE   6YK    110
CONECT      C36    4 C35  N6   H1   H2
CONECT      C35    4 C36  C34  H3   H4
CONECT      C33    4 C34  C32  N6   C38
CONECT      C37    4 N6   H5   H6   H7
CONECT      C34    4 C35  C33  H8   H9
CONECT      C32    3 C33  O7   N5
CONECT      O7     1 C32
CONECT      N6     3 C36  C33  C37
CONECT      C38    4 C33  H57  H58  H59
CONECT      N5     3 C32  C5   H22
CONECT      C5     4 N5   C6   C3   H33
CONECT      C6     3 C5   O1   N1
CONECT      O1     1 C6
CONECT      C3     4 C5   C2   C4   H32
CONECT      C2     4 C3   C1   H30  H31
CONECT      C4     4 C3   H11  H12  H13
CONECT      C1     4 C2   H27  H28  H29
CONECT      N1     3 C6   C7   C8
CONECT      C7     4 N1   H14  H15  H16
CONECT      C8     4 N1   C29  C9   H21
CONECT      C29    4 C8   C30  C31  H49
CONECT      C30    4 C29  H50  H51  H52
CONECT      C31    4 C29  H53  H54  H55
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   O5   C11  H34
CONECT      O5     2 C10  C27
CONECT      C27    3 O5   O6   C28
CONECT      O6     1 C27
CONECT      C28    4 C27  H46  H47  H48
CONECT      C11    3 C10  N2   S1
CONECT      N2     2 C11  C12
CONECT      C12    3 N2   C14  C13
CONECT      C14    3 C12  O2   N3
CONECT      O2     1 C14
CONECT      C13    3 C12  S1   H19
CONECT      S1     2 C11  C13
CONECT      N3     3 C14  C15  H10
CONECT      C20    3 C21  C19  N4
CONECT      C21    3 C20  C22  H20
CONECT      C18    3 C19  C17  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C19    3 C20  C18  H26
CONECT      C26    3 C24  O3   O4
CONECT      C15    4 N3   C16  C23  H35
CONECT      C17    3 C18  C16  C22
CONECT      C22    3 C21  C17  H36
CONECT      N4     3 C20  H37  H38
CONECT      C23    4 C15  C24  H39  H40
CONECT      C24    4 C26  C23  C25  H41
CONECT      C25    4 C24  H42  H43  H44
CONECT      O3     1 C26
CONECT      O4     2 C26  H45
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H3     1 C35
CONECT      H4     1 C35
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H57    1 C38
CONECT      H58    1 C38
CONECT      H59    1 C38
CONECT      H22    1 N5
CONECT      H33    1 C5
CONECT      H32    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H21    1 C8
CONECT      H49    1 C29
CONECT      H50    1 C30
CONECT      H51    1 C30
CONECT      H52    1 C30
CONECT      H53    1 C31
CONECT      H54    1 C31
CONECT      H55    1 C31
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H34    1 C10
CONECT      H46    1 C28
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H19    1 C13
CONECT      H10    1 N3
CONECT      H20    1 C21
CONECT      H23    1 C18
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C19
CONECT      H35    1 C15
CONECT      H36    1 C22
CONECT      H37    1 N4
CONECT      H38    1 N4
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C25
CONECT      H43    1 C25
CONECT      H44    1 C25
CONECT      H45    1 O4
END   
HET    6YK            110
HETNAM     6YK (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[[(2~{
HETNAM   2 6YK S},3~{S})-2-[[(2~{R})-1,2-dimethylpyrrolidin-2-yl]carbo
HETNAM   3 6YK nylamino]-3-methyl-pentanoyl]-methyl-amino]-4-methyl-pe
HETNAM   4 6YK ntyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-aminophenyl)
HETNAM   5 6YK -2-methyl-pentanoic acid
FORMUL      6YK    C38 H58 N6 O7 S1

RESIDUE   6YL     53
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  H2
CONECT      C6     3 C5   C1   H3
CONECT      C14    3 C9   C13  H4
CONECT      C4     3 C5   N3   H5
CONECT      C27    3 C23  N26  H6
CONECT      C5     3 C6   C4   C23
CONECT      C23    3 C27  C5   C24
CONECT      C10    3 C11  C9   C17
CONECT      C9     3 C14  C10  C8
CONECT      C1     3 C6   C2   O7
CONECT      C13    3 C12  C14  F16
CONECT      C24    3 C23  C28  N25
CONECT      C2     3 C1   N3   N18
CONECT      C17    3 C10  N20  O19
CONECT      C28    4 C24  H7   H8   H9
CONECT      C15    4 C8   H10  H11  H12
CONECT      C29    4 N26  H13  H14  H15
CONECT      C21    4 N20  H16  H17  H18
CONECT      C22    4 N20  H19  H20  H21
CONECT      C8     4 C9   C15  O7   H22
CONECT      N3     2 C4   C2
CONECT      N25    2 C24  N26
CONECT      N26    3 C27  C29  N25
CONECT      N18    3 C2   H23  H24
CONECT      N20    3 C17  C21  C22
CONECT      O19    1 C17
CONECT      O7     2 C1   C8
CONECT      F16    1 C13
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C6
CONECT      H4     1 C14
CONECT      H5     1 C4
CONECT      H6     1 C27
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C8
CONECT      H23    1 N18
CONECT      H24    1 N18
END   
HET    6YL             53
HETNAM     6YL 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyri
HETNAM   2 6YL din-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benza
HETNAM   3 6YL mide
FORMUL      6YL    C21 H24 F1 N5 O2

RESIDUE   6YN     52
CONECT      F1     1 C12
CONECT      C12    3 F1   C11  C3
CONECT      C11    3 C12  C2   H1
CONECT      C2     3 C11  C1   H2
CONECT      C1     3 C2   C10  H3
CONECT      C10    3 C1   F2   C3
CONECT      F2     1 C10
CONECT      C3     3 C12  C10  C4
CONECT      C4     3 C3   C7   N1
CONECT      C7     3 C4   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      N1     2 C4   N2
CONECT      N2     3 N1   C5   C8
CONECT      C5     3 C6   N2   C9
CONECT      C9     3 C5   N3   H6
CONECT      N3     2 C9   C8
CONECT      C8     3 N2   N3   N4
CONECT      N4     3 C8   C13  H7
CONECT      C13    3 N4   C17  C14
CONECT      C17    3 C13  N5   H8
CONECT      N5     2 C17  C16
CONECT      C16    3 N5   C15  H9
CONECT      C15    3 C16  C14  H10
CONECT      C14    3 C13  C15  N6
CONECT      N6     3 C14  C22  C18
CONECT      C22    4 N6   C21  H11  H12
CONECT      C18    4 N6   C19  H13  H14
CONECT      C19    4 C18  C20  H15  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C22  C20  N7   H19
CONECT      N7     3 C21  H20  H21
CONECT      H1     1 C11
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 N4
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 N7
CONECT      H21    1 N7
END   
HET    6YN             52
HETNAM     6YN ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2
HETNAM   2 6YN -[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-am
HETNAM   3 6YN ine
FORMUL      6YN    C22 H21 F2 N7

RESIDUE   6YP     29
CONECT      C4     3 C5   C9   C3
CONECT      C2     4 C3   C1   H1   H2
CONECT      C6     3 C5   C7   H3
CONECT      C5     3 C4   C6   H4
CONECT      C8     3 C7   C9   H5
CONECT      O1     1 S
CONECT      S      4 O1   O    N    C7
CONECT      O      1 S
CONECT      N      3 S    H6   H7
CONECT      C7     3 C6   C8   S
CONECT      C9     3 C4   C8   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C1     4 C2   C    H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H8     1 C9
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    6YP             29
HETNAM     6YP 4-butylbenzenesulfonamide
FORMUL      6YP    C10 H15 N1 O2 S1

RESIDUE   6YQ     35
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C1   C5
CONECT      C1     3 C6   S7   C2
CONECT      S7     4 C1   O9   N10  O8
CONECT      O9     1 S7
CONECT      N10    3 S7   H1   H2
CONECT      O8     1 S7
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   C11
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C11    3 C4   O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  N14  H6   H7
CONECT      N14    3 C13  C18  C16
CONECT      C18    3 N14  C20  C19
CONECT      C20    3 C18  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C19  H11
CONECT      C19    3 C18  C23  N17
CONECT      N17    2 C19  C16
CONECT      C16    3 N14  N17  H12
CONECT      H1     1 N10
CONECT      H2     1 N10
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C16
END   
HET    6YQ             35
HETNAM     6YQ 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesu
HETNAM   2 6YQ lfonamide
FORMUL      6YQ    C15 H12 Cl1 N3 O3 S1

RESIDUE   6YR     29
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2  H71C H72C H73C
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SE   H1
CONECT      SE     2 C1   C8
CONECT      C8     4 SE  H81C H82C H83C
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    6YR             29
HETSYN     6YR 2-O-methyl-methyl-seleno-L-fucopyranoside; methyl 1-sel
HETSYN   2 6YR eno-2-O-methyl-beta-L-fucoside; methyl 1-seleno-2-O-met
HETSYN   3 6YR hyl-L-fucoside; methyl 1-seleno-2-O-methyl-fucoside
HETNAM     6YR methyl 1-seleno-2-O-methyl-beta-L-fucopyranoside
FORMUL      6YR    C8 H16 O4 Se1

RESIDUE   6YS     39
CONECT      C7     3 C9   O17  O19
CONECT      C6     3 C3   C2   S24
CONECT      C1     3 C4   C2   H1
CONECT      C5     3 C4   C3   F23
CONECT      C4     3 C1   C5   F22
CONECT      C3     3 C6   C5   H2
CONECT      C2     3 C6   C1   H3
CONECT      C8     3 C14  O18  O20
CONECT      C9     4 C7   C10  C11  H4
CONECT      C10    4 C9   C11  C13  H5
CONECT      C11    4 C9   C10  C14  H6
CONECT      C12    4 C13  C14  C15  H7
CONECT      C13    4 C10  C12  O21  H8
CONECT      C14    4 C8   C11  C12  N16
CONECT      C15    4 C12  S24  H9   H10
CONECT      N16    3 C14  H11  H12
CONECT      O17    2 C7   H14
CONECT      O18    1 C8
CONECT      O19    1 C7
CONECT      O20    2 C8   H15
CONECT      O21    2 C13  H16
CONECT      F22    1 C4
CONECT      F23    1 C5
CONECT      S24    2 C6   C15
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N16
CONECT      H12    1 N16
CONECT      H14    1 O17
CONECT      H15    1 O20
CONECT      H16    1 O21
END   
HET    6YS             39
HETNAM     6YS (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-
HETNAM   2 6YS bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo
HETNAM   3 6YS [3.1.0]hexane-2,6-dicarboxylic acid
FORMUL      6YS    C15 H15 F2 N1 O5 S1

RESIDUE   6YT     38
CONECT      CAK    3 CAF  CAU  HAK
CONECT      CAF    3 CAK  CAE  HAF
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAH    3 CAE  NAN  HAH
CONECT      NAN    2 CAH  CAU
CONECT      CAU    3 CAK  NAN  CAL
CONECT      CAL    4 CAU  SAQ HAL1 HAL2
CONECT      SAQ    2 CAL  CB
CONECT      CB     4 SAQ  CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HB
CONECT      OXT    1 C
CONECT      N      3 CA   CAS  H
CONECT      CAS    3 N    OAB  CAV
CONECT      OAB    1 CAS
CONECT      CAV    3 CAS  NAO  CAT
CONECT      NAO    2 CAV  CAI
CONECT      CAI    3 NAO  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAT    3 CAV  CAJ  OAD
CONECT      OAD    2 CAT  HAD
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB     1 O
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAD    1 OAD
END   
HET    6YT             38
HETNAM     6YT N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cystei
HETNAM   2 6YT ne
FORMUL      6YT    C15 H15 N3 O4 S1

RESIDUE   6YU    120
CONECT      C2     3 N1   O2   N3
CONECT      C4     3 N3   O4   C4X
CONECT      N5     3 C4X  C5X  CN3
CONECT      C6     3 C7   C5X  H1
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H2
CONECT      N10    3 C9A  C10  C1'
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H4   H5
CONECT      C4B    4 C5B  O4B  C3B  H6
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H7
CONECT      O3B    2 C3B  H8
CONECT      C2B    4 C3B  O2B  C1B  H9
CONECT      O2B    2 C2B  H10
CONECT      C1B    4 O4B  C2B  N9A  H11
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H12
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H13  H14
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H15
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  H16
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H17
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      C5X    3 N5   C6   C9A
CONECT      C7M    4 C7   H18  H19  H20
CONECT      C8M    4 C8   H21  H22  H23
CONECT      C9A    3 C9   N10  C5X
CONECT      C10    3 N10  N1   C4X
CONECT      C1'    4 N10  C2'  H24  H25
CONECT      C2'    4 C1'  O2'  C3'  H26
CONECT      O2'    2 C2'  H27
CONECT      C3'    4 C2'  O3'  C4'  H28
CONECT      O3'    2 C3'  H29
CONECT      C4'    4 C3'  O4'  C5'  H30
CONECT      O4'    2 C4'  H31
CONECT      C5'    4 C4'  O5'  H32  H33
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H34
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C1N    3 C2N  H35  H58
CONECT      C2N    2 C1N  C3N
CONECT      C3N    3 C2N  C4N  H36
CONECT      C4N    4 C3N  N5N  H38  H39
CONECT      N5N    3 C4N  C6N  H40
CONECT      C6N    4 N5N  C7N  H42  H43
CONECT      C7N    4 C6N  C8N  H44  H45
CONECT      C8N    4 C7N  C9N  H46  H47
CONECT      C9N    4 C8N  NN1  H48  H49
CONECT      NN1    2 C9N  CN1
CONECT      CN1    3 NN1  CN2  H52
CONECT      CN2    3 CN1  CN3  H54
CONECT      CN3    3 N5   CN2  CN4
CONECT      CN4    4 CN3  H55  H56  H57
CONECT      H1     1 C6
CONECT      H2     1 C9
xxCONECT      H3     1 O2A
CONECT      H4     1 C5B
CONECT      H5     1 C5B
CONECT      H6     1 C4B
CONECT      H7     1 C3B
CONECT      H8     1 O3B
CONECT      H9     1 C2B
CONECT      H10    1 O2B
CONECT      H11    1 C1B
CONECT      H12    1 C8A
CONECT      H13    1 N6A
CONECT      H14    1 N6A
CONECT      H15    1 C2A
CONECT      H16    1 N1
CONECT      H17    1 N3
CONECT      H18    1 C7M
CONECT      H19    1 C7M
CONECT      H20    1 C7M
CONECT      H21    1 C8M
CONECT      H22    1 C8M
CONECT      H23    1 C8M
CONECT      H24    1 C1'
CONECT      H25    1 C1'
CONECT      H26    1 C2'
CONECT      H27    1 O2'
CONECT      H28    1 C3'
CONECT      H29    1 O3'
CONECT      H30    1 C4'
CONECT      H31    1 O4'
CONECT      H32    1 C5'
CONECT      H33    1 C5'
xxCONECT      H34    1 O1P
CONECT      H35    1 C1N
CONECT      H36    1 C3N
CONECT      H38    1 C4N
CONECT      H39    1 C4N
CONECT      H40    1 N5N
CONECT      H42    1 C6N
CONECT      H43    1 C6N
CONECT      H44    1 C7N
CONECT      H45    1 C7N
CONECT      H46    1 C8N
CONECT      H47    1 C8N
CONECT      H48    1 C9N
CONECT      H49    1 C9N
CONECT      H52    1 CN1
CONECT      H54    1 CN2
CONECT      H55    1 CN4
CONECT      H56    1 CN4
CONECT      H57    1 CN4
CONECT      H58    1 C1N
END   
HET    6YU            120
HETNAM     6YU FAD-MDL72527 adduct
FORMUL      6YU    C39 H53 N11 O15 P2

RESIDUE   6YV     23
CONECT      C10    3 C09  C11  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    3 C02  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C08  H7
CONECT      C11    3 C10  C06  B12
CONECT      B12    3 C11  O13  O14
CONECT      O13    2 B12  H8
CONECT      O14    2 B12  H9
CONECT      H1     1 C10
CONECT      H2     1 O03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 O13
CONECT      H9     1 O14
END   
HET    6YV             23
HETNAM     6YV (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
FORMUL      6YV    C9 H9 B1 O4

RESIDUE   6YW     33
CONECT      O01    1 P02
CONECT      P02    4 O01  O03  O04  O25
CONECT      O03    2 P02  H1
CONECT      O04    2 P02  P05
CONECT      P05    4 O04  O06  O07  O24
CONECT      O06    2 P05  H2
CONECT      O07    2 P05  P08
CONECT      P08    4 O07  O09  O10  O23
CONECT      O09    1 P08
CONECT      O10    2 P08  P11
CONECT      P11    4 O10  O12  O13  O22
CONECT      O12    1 P11
CONECT      O13    2 P11  P14
CONECT      P14    4 O13  O15  O16  O21
CONECT      O15    2 P14  H3
CONECT      O16    2 P14  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H4
CONECT      O19    2 P17  H5
CONECT      O20    1 P17
CONECT      O21    1 P14
CONECT      O22    2 P11  H6
CONECT      O23    2 P08  H7
CONECT      O24    1 P05
CONECT      O25    2 P02  H8
xxCONECT      H1     1 O03
xxCONECT      H2     1 O06
xxCONECT      H3     1 O15
xxCONECT      H4     1 O18
xxCONECT      H5     1 O19
xxCONECT      H6     1 O22
xxCONECT      H7     1 O23
xxCONECT      H8     1 O25
END   
HET    6YW             33
HETNAM     6YW [oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]o
HETNAM   2 6YW xy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosph
HETNAM   3 6YW ate
FORMUL      6YW    H8 O19 P6

RESIDUE   6YX    123
CONECT      O01    2 P02  H1
CONECT      P02    4 O01  O03  O96  O97
CONECT      O03    2 P02  P04
CONECT      P04    4 O03  O05  O06  O95
CONECT      O05    2 P04  H2
CONECT      O06    2 P04  P07
CONECT      P07    4 O06  O08  O09  O94
CONECT      O08    1 P07
CONECT      O09    2 P07  P10
CONECT      P10    4 O09  O11  O12  O93
CONECT      O11    1 P10
CONECT      O12    2 P10  P13
CONECT      P13    4 O12  O14  O15  O92
CONECT      O14    2 P13  H3
CONECT      O15    2 P13  P16
CONECT      P16    4 O15  O17  O18  O91
CONECT      O17    2 P16  H4
CONECT      O18    2 P16  P19
CONECT      P19    4 O18  O20  O21  O90
CONECT      O20    1 P19
CONECT      O21    2 P19  P22
CONECT      P22    4 O21  O23  O88  O89
CONECT      O23    2 P22  P24
CONECT      P24    4 O23  O25  O26  O87
CONECT      O25    2 P24  H5
CONECT      O26    2 P24  P27
CONECT      P27    4 O26  O28  O29  O86
CONECT      O28    2 P27  H6
CONECT      O29    2 P27  P30
CONECT      P30    4 O29  O31  O32  O85
CONECT      O31    1 P30
CONECT      O32    2 P30  P33
CONECT      P33    4 O32  O34  O35  O84
CONECT      O34    1 P33
CONECT      O35    2 P33  P36
CONECT      P36    4 O35  O37  O38  O83
CONECT      O37    2 P36  H7
CONECT      O38    2 P36  P39
CONECT      P39    4 O38  O40  O41  O82
CONECT      O40    2 P39  H8
CONECT      O41    2 P39  P42
CONECT      P42    4 O41  O43  O80  O81
CONECT      O43    2 P42  P44
CONECT      P44    4 O43  O45  O46  O79
CONECT      O45    2 P44  H9
CONECT      O46    2 P44  P47
CONECT      P47    4 O46  O48  O49  O78
CONECT      O48    2 P47  H10
CONECT      O49    2 P47  P50
CONECT      P50    4 O49  O51  O52  O77
CONECT      O51    2 P50  H11
CONECT      O52    2 P50  P53
CONECT      P53    4 O52  O54  O55  O76
CONECT      O54    1 P53
CONECT      O55    2 P53  P56
CONECT      P56    4 O55  O57  O58  O75
CONECT      O57    1 P56
CONECT      O58    2 P56  P59
CONECT      P59    4 O58  O60  O61  O74
CONECT      O60    2 P59  H12
CONECT      O61    2 P59  P62
CONECT      P62    4 O61  O63  O72  O73
CONECT      O63    2 P62  P64
CONECT      P64    4 O63  O65  O66  O71
CONECT      O65    1 P64
CONECT      O66    2 P64  P67
CONECT      P67    4 O66  O68  O69  O70
CONECT      O68    1 P67
CONECT      O69    2 P67  H13
CONECT      O70    2 P67  H14
CONECT      O71    2 P64  H15
CONECT      O72    1 P62
CONECT      O73    2 P62  H16
CONECT      O74    1 P59
CONECT      O75    2 P56  H17
CONECT      O76    2 P53  H18
CONECT      O77    1 P50
CONECT      O78    1 P47
CONECT      O79    1 P44
CONECT      O80    2 P42  H19
CONECT      O81    1 P42
CONECT      O82    1 P39
CONECT      O83    1 P36
CONECT      O84    2 P33  H20
CONECT      O85    2 P30  H21
CONECT      O86    1 P27
CONECT      O87    1 P24
CONECT      O88    2 P22  H22
CONECT      O89    1 P22
CONECT      O90    2 P19  H23
CONECT      O91    1 P16
CONECT      O92    1 P13
CONECT      O93    2 P10  H24
CONECT      O94    2 P07  H25
CONECT      O95    1 P04
CONECT      O96    1 P02
CONECT      O97    2 P02  H26
xxCONECT      H1     1 O01
xxCONECT      H2     1 O05
xxCONECT      H3     1 O14
xxCONECT      H4     1 O17
xxCONECT      H5     1 O25
xxCONECT      H6     1 O28
xxCONECT      H7     1 O37
xxCONECT      H8     1 O40
xxCONECT      H9     1 O45
xxCONECT      H10    1 O48
xxCONECT      H11    1 O51
xxCONECT      H12    1 O60
xxCONECT      H13    1 O69
xxCONECT      H14    1 O70
xxCONECT      H15    1 O71
xxCONECT      H16    1 O73
xxCONECT      H17    1 O75
xxCONECT      H18    1 O76
xxCONECT      H19    1 O80
xxCONECT      H20    1 O84
xxCONECT      H21    1 O85
xxCONECT      H22    1 O88
xxCONECT      H23    1 O90
xxCONECT      H24    1 O93
xxCONECT      H25    1 O94
xxCONECT      H26    1 O97
END   
HET    6YX            123
HETNAM     6YX [oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxid
HETNAM   2 6YX anyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-
HETNAM   3 6YX [oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxid
HETNAM   4 6YX anyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonoo
HETNAM   5 6YX xy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phospho
HETNAM   6 6YX ryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-ph
HETNAM   7 6YX osphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]o
HETNAM   8 6YX xy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phospho
HETNAM   9 6YX ryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-ph
HETNAM  10 6YX osphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydro
HETNAM  11 6YX gen phosphate
FORMUL      6YX    H26 O73 P24

RESIDUE   6YY     58
CONECT      O01    2 P02  H1
CONECT      P02    4 O01  O03  O04  O45
CONECT      O03    1 P02
CONECT      O04    2 P02  P05
CONECT      P05    4 O04  O06  O07  O44
CONECT      O06    1 P05
CONECT      O07    2 P05  P08
CONECT      P08    4 O07  O09  O10  O43
CONECT      O09    2 P08  H2
CONECT      O10    2 P08  P11
CONECT      P11    4 O10  O12  O13  O42
CONECT      O12    2 P11  H3
CONECT      O13    2 P11  P14
CONECT      P14    4 O13  O15  O16  O41
CONECT      O15    1 P14
CONECT      O16    2 P14  P17
CONECT      P17    4 O16  O18  O19  O40
CONECT      O18    2 P17  H4
CONECT      O19    2 P17  P20
CONECT      P20    4 O19  O21  O22  O39
CONECT      O21    2 P20  H5
CONECT      O22    2 P20  P23
CONECT      P23    4 O22  O24  O25  O38
CONECT      O24    1 P23
CONECT      O25    2 P23  P26
CONECT      P26    4 O25  O27  O28  O37
CONECT      O27    1 P26
CONECT      O28    2 P26  P29
CONECT      P29    4 O28  O30  O31  O36
CONECT      O30    2 P29  H6
CONECT      O31    2 P29  P32
CONECT      P32    4 O31  O33  O34  O35
CONECT      O33    2 P32  H7
CONECT      O34    1 P32
CONECT      O35    2 P32  H8
CONECT      O36    1 P29
CONECT      O37    2 P26  H9
CONECT      O38    2 P23  H10
CONECT      O39    1 P20
CONECT      O40    1 P17
CONECT      O41    2 P14  H11
CONECT      O42    1 P11
CONECT      O43    1 P08
CONECT      O44    2 P05  H12
CONECT      O45    2 P02  H13
xxCONECT      H1     1 O01
xxCONECT      H2     1 O09
xxCONECT      H3     1 O12
xxCONECT      H4     1 O18
xxCONECT      H5     1 O21
xxCONECT      H6     1 O30
xxCONECT      H7     1 O33
xxCONECT      H8     1 O35
xxCONECT      H9     1 O37
xxCONECT      H10    1 O38
xxCONECT      H11    1 O41
xxCONECT      H12    1 O44
xxCONECT      H13    1 O45
END   
HET    6YY             58
HETNAM     6YY bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy
HETNAM   2 6YY )phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphory
HETNAM   3 6YY l] hydrogen phosphate
FORMUL      6YY    H13 O34 P11

RESIDUE   6YZ     59
CONECT      C11    4 P09  P12 H111 H112
CONECT      C19    4 C18  O20  C34 H191
CONECT      C18    4 C19  O17 H181 H182
CONECT      O01    2 P02  H1
CONECT      P02    4 O01  O03  O08  O39
CONECT      O03    2 P02  P04
CONECT      P04    4 O03  O05  O06  O07
CONECT      O05    1 P04
CONECT      O06    2 P04  H2
CONECT      O07    2 P04  H3
CONECT      O08    2 P02  P09
CONECT      P09    4 C11  O08  O10  O38
CONECT      O10    1 P09
CONECT      P12    4 C11  O13  O14  O37
CONECT      O13    2 P12  H4
CONECT      O14    2 P12  P15
CONECT      P15    4 O14  O16  O17  O36
CONECT      O16    2 P15  H5
CONECT      O17    2 C18  P15
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  N22  C32 H211
CONECT      N22    3 C21  C23  C26
CONECT      C23    3 N22  N24 H231
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 N22  C25  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29 H281
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  N31
CONECT      N31    3 C30 H311 H312
CONECT      C32    4 C21  O33  C34 H321
CONECT      O33    2 C32 H331
CONECT      C34    4 C19  C32  O35 H341
CONECT      O35    2 C34 H351
CONECT      O36    1 P15
CONECT      O37    1 P12
CONECT      O38    2 P09  H6
CONECT      O39    1 P02
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT      H1     1 O01
xxCONECT      H2     1 O06
xxCONECT      H3     1 O07
xxCONECT      H4     1 O13
xxCONECT      H5     1 O16
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H281    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT     H321    1 C32
CONECT     H331    1 O33
CONECT     H341    1 C34
CONECT     H351    1 O35
xxCONECT      H6     1 O38
END   
HET    6YZ             59
HETNAM     6YZ [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 6YZ is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy
HETNAM   3 6YZ -[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosp
HETNAM   4 6YZ horyl]methyl]phosphinic acid
FORMUL      6YZ    C11 H20 N5 O18 P5

RESIDUE   6Z0     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   H6
CONECT      N9     3 C7   C12  H9
CONECT      C15    3 C14  C16  F18
CONECT      C1     3 C2   C6   C10
CONECT      C7     3 C4   N9   O8
CONECT      O8     1 C7
CONECT      C10    2 C1   N11
CONECT      N11    1 C10
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C16    3 C15  C17  C5
CONECT      C17    3 C12  C16  H17
CONECT      F18    1 C15
CONECT      C20    4 C5  H201 H202 H203
CONECT      O22    2 C23  C60
CONECT      C23    3 O22  N28  N24
CONECT      N28    3 C23  C5   H28
CONECT      C25    4 C60  F26  F27  C5
CONECT      C60    4 O22  C25 H601 H602
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C5     4 C16  C20  N28  C25
CONECT      N24    2 C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H24    1 N24
CONECT      H28    1 N28
END   
HET    6Z0             42
HETNAM     6Z0 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,
HETNAM   2 6Z0 3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2
HETNAM   3 6Z0 -carboxamide
FORMUL      6Z0    C18 H14 F3 N5 O2

RESIDUE   6Z1     38
CONECT      O3     1 C4
CONECT      C4     3 O3   C3   N
CONECT      C3     3 C4   C2   N2
CONECT      C2     3 C3   C1   H2
CONECT      N2     2 C3   O4
CONECT      O4     2 N2   C1
CONECT      C1     3 C2   O4   C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      N      3 C4   C5   H
CONECT      C5     3 N    C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   C11
CONECT      C8     3 C9   O2   C7
CONECT      O2     2 C8   H16
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C11    3 C9   N1   C12
CONECT      N1     2 C11  C15
CONECT      C15    3 N1   C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C16    3 C13  O1   O
CONECT      O1     1 C16
CONECT      O      2 C16  HA
CONECT      H      1 N
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HA     1 O
CONECT      H16    1 O2
END   
HET    6Z1             38
HETNAM     6Z1 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidan
HETNAM   2 6Z1 yl-phenyl]pyridine-4-carboxylic acid
FORMUL      6Z1    C17 H13 N3 O5

RESIDUE   6Z2     48
CONECT      C4     3 N    C3   H1
CONECT      C14    3 C13  N12  O
CONECT      C6     3 C11  C7   N5
CONECT      C11    3 C6   C10  H2
CONECT      C7     3 C6   N8   H3
CONECT      C13    4 C14  C3   C15  C16
CONECT      N1     2 C    C2
CONECT      N      2 C4   C
CONECT      C      3 N1   N    N5
CONECT      C2     3 N1   C3   N12
CONECT      C3     3 C4   C13  C2
CONECT      N5     3 C6   C    H4
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      N12    3 C14  C2   C17
CONECT      C15    4 C13  H7   H8   H9
CONECT      C16    4 C13  H10  H11  H12
CONECT      O      1 C14
CONECT      C17    4 N12  C18  C24  H13
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  F
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C18  C22  H17
CONECT      C24    4 C17  H18  H19  H20
CONECT      F      1 C21
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 N5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
END   
HET    6Z2             48
HETNAM     6Z2 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyr
HETNAM   2 6Z2 idin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
FORMUL      6Z2    C21 H20 F1 N5 O1

RESIDUE   6Z3     70
CONECT      CAP    4 CAQ  CBK  H1   H2
CONECT      CAQ    4 CAP  CBK  H3   H4
CONECT      CBK    4 CAP  CAQ  CAJ  CAZ
CONECT      CAJ    2 CBK  NAE
CONECT      NAE    1 CAJ
CONECT      CAZ    3 CBK  OAG  NAW
CONECT      OAG    1 CAZ
CONECT      NAW    3 CAZ  CBH  H5
CONECT      CBH    4 NAW  CBJ  CBA  H6
CONECT      CBJ    4 CBH  CAD  CAB  CAC
CONECT      CAD    4 CBJ  H7   H8   H9
CONECT      CAB    4 CBJ  H10  H11  H12
CONECT      CAC    4 CBJ  H13  H14  H15
CONECT      CBA    3 CBH  OAH  N
CONECT      OAH    1 CBA
CONECT      N      3 CBA  CD2  CA
CONECT      CD2    4 N    CG   H16  H17
CONECT      CG     4 CD2  OD1  CB   H18
CONECT      OD1    2 CG   H19
CONECT      CB     4 CG   CA   H20  H21
CONECT      CA     4 N    CB   C    H22
CONECT      C      3 CA   O    NAV
CONECT      O      1 C
CONECT      NAV    3 C    CAR  H23
CONECT      CAR    4 NAV  CBC  H24  H25
CONECT      CBC    3 CAR  CAK  CAL
CONECT      CAK    3 CBC  CAM  H26
CONECT      CAM    3 CAK  CBD  H27
CONECT      CAL    3 CBC  CAN  H28
CONECT      CAN    3 CAL  CBD  H29
CONECT      CBD    3 CAM  CAN  CBE
CONECT      CBE    3 CBD  SAX  CBB
CONECT      SAX    2 CBE  CAO
CONECT      CAO    3 SAX  NAU  H30
CONECT      NAU    2 CAO  CBB
CONECT      CBB    3 CBE  NAU  CAA
CONECT      CAA    4 CBB  H31  H32  H33
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 NAW
CONECT      H6     1 CBH
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CD2
CONECT      H17    1 CD2
CONECT      H18    1 CG
CONECT      H19    1 OD1
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CA
CONECT      H23    1 NAV
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAK
CONECT      H27    1 CAM
CONECT      H28    1 CAL
CONECT      H29    1 CAN
CONECT      H30    1 CAO
CONECT      H31    1 CAA
CONECT      H32    1 CAA
CONECT      H33    1 CAA
END   
HET    6Z3             70
HETNAM     6Z3 (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbony
HETNAM   2 6Z3 lamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-t
HETNAM   3 6Z3 hiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-car
HETNAM   4 6Z3 boxamide
FORMUL      6Z3    C27 H33 N5 O4 S1

RESIDUE   6Z4     66
CONECT      C1     3 N1   N2   N5
CONECT      C2     3 C12  N2   N3
CONECT      C12    3 C2   C13  H1
CONECT      C13    3 C12  OH   N5
CONECT      C14    4 OH   C15  C16  H2
CONECT      C22    3 C23  C21  C27
CONECT      C23    3 C22  C24  H3
CONECT      C25    3 C26  C24  H4
CONECT      C26    3 C25  C27  H5
CONECT      N1     3 C1   H6   H7
CONECT      N2     2 C1   C2
CONECT      N3     3 C2   CE1  CE2
CONECT      CE1    4 N3   CD1  H8   H9
CONECT      CD1    4 CE1  CG   H10  H11
CONECT      CG     4 CD1  CD2  C8   CB
CONECT      CD2    4 CG   CE2  H12  H13
CONECT      CE2    4 N3   CD2  H14  H15
CONECT      C8     4 CG   N    H16  H17
CONECT      N      3 C8   CA   H18
CONECT      CA     4 N    C    CB   H20
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    H21
CONECT      CB     4 CG   CA   H22  H23
CONECT      OH     2 C13  C14
CONECT      C15    4 C14  F1   F2   F3
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  CL1  C20
CONECT      CL1    1 C19
CONECT      C20    3 C19  C21  H26
CONECT      C21    3 C22  C16  C20
CONECT      C24    3 C23  C25  H27
CONECT      C27    3 C22  C26  H28
CONECT      N5     2 C1   C13
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C23
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 N1
CONECT      H7     1 N1
CONECT      H8     1 CE1
CONECT      H9     1 CE1
CONECT      H10    1 CD1
CONECT      H11    1 CD1
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CE2
CONECT      H15    1 CE2
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 N
CONECT      H20    1 CA
CONECT      H21    1 O2
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C20
CONECT      H27    1 C24
CONECT      H28    1 C27
END   
HET    6Z4             66
HETNAM     6Z4 (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-
HETNAM   2 6Z4 phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8
HETNAM   3 6Z4 -diazaspiro[4.5]decane-3-carboxylic acid
FORMUL      6Z4    C27 H27 Cl1 F3 N5 O3

RESIDUE   6Z5     49
CONECT      C2     3 N    N3   N5
CONECT      C7     3 C6   C8   H1
CONECT      C9     3 C10  C8   H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C6   H4
CONECT      C13    3 N12  C14  O
CONECT      C15    4 C14  H5   H6   H7
CONECT      C18    3 C17  C19  H8
CONECT      C20    3 C21  C22  C19
CONECT      C21    3 C20  C17  C25
CONECT      C22    3 C20  C23  O26
CONECT      C      3 C1   C4   C14
CONECT      C1     3 C    N    H9
CONECT      N      2 C2   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 C    N3   N12
CONECT      N5     3 C2   C6   H10
CONECT      C6     3 C7   C11  N5
CONECT      C8     3 C7   C9   H11
CONECT      N12    3 C13  C4   C17
CONECT      C14    4 C13  C15  C    C16
CONECT      C16    4 C14  H12  H13  H14
CONECT      O      1 C13
CONECT      C17    4 C18  C21  N12  H15
CONECT      C19    3 C18  C20  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C21  C24  H19
CONECT      O26    2 C22  H20
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C1
CONECT      H10    1 N5
CONECT      H11    1 C8
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 O26
END   
HET    6Z5             49
HETNAM     6Z5 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-
HETNAM   2 6Z5 phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one
FORMUL      6Z5    C23 H20 N4 O2

RESIDUE   6Z6     54
CONECT      N1     1 C16
CONECT      C2     3 C3   C1   H1
CONECT      O2     2 C13  C14
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      O1     1 C9
CONECT      C9     3 O1   C8   C10
CONECT      C8     3 C9   C13  C7
CONECT      C13    3 O2   C8   C12
CONECT      C14    3 O2   N    C15
CONECT      N      3 C14  H4   H5
CONECT      C15    3 C14  C16  C7
CONECT      C16    2 N1   C15
CONECT      C7     4 C4   C8   C15  H22
CONECT      C3     3 C2   C4   H6
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H7   H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  C17  H12
CONECT      C12    4 C13  C11  H13  H14
CONECT      C17    3 C11  C18  C26
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C17  C21  C25
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C26  C24  H21
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C3
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C7
END   
HET    6Z6             54
HETNAM     6Z6 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(napht
HETNAM   2 6Z6 halen-1-yl)-5-oxo-4H-chromene-3-carbonitrile
FORMUL      6Z6    C27 H22 N2 O3

RESIDUE   6Z7     53
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O6   C7
CONECT      O6     2 C5   HO6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   N9   C29
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    3 N18  C20  C28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N25  H24 H24A
CONECT      N25    4 C24  C26 HN25 HN2A
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C19  C27  H28
CONECT      C29    3 C3   C8   H29
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    6Z7             53
HETNAM     6Z7 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-
HETNAM   2 6Z7 1,2,3,4-tetrahydroisoquinolinium
FORMUL      6Z7    C23 H24 N3 O3 1+

RESIDUE   6Z8     51
CONECT      N1     3 C4   C2   C3
CONECT      C4     4 N1   C9   H1   H2
CONECT      C5     3 C2   N7   N10
CONECT      C6     3 C2   N11  O12
CONECT      C13    4 C20  N8   H3   H4
CONECT      C15    3 C22  C9   BR
CONECT      C17    3 N10  N11  O25
CONECT      C20    4 C13  C26  N27  H5
CONECT      C21    4 C26  C14  H6   H7
CONECT      C22    3 C15  C28  H8
CONECT      C24    3 C28  C16  H9
CONECT      C26    4 C20  C21  H10  H11
CONECT      C28    3 C22  C24  H12
CONECT      C2     3 N1   C5   C6
CONECT      C3     3 N1   N7   N8
CONECT      N7     2 C5   C3
CONECT      N8     3 C13  C3   C14
CONECT      C9     3 C4   C15  C16
CONECT      N10    3 C5   C17  C18
CONECT      N11    3 C6   C17  C19
CONECT      O12    1 C6
CONECT      C14    4 C21  N8   H13  H14
CONECT      C16    3 C24  C9   H15
CONECT      C18    4 N10  H16  H17  H18
CONECT      C19    4 N11  H19  H20  H21
CONECT      BR     1 C15
CONECT      O25    1 C17
CONECT      N27    3 C20  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N27
CONECT      H23    1 N27
END   
HET    6Z8             51
HETNAM     6Z8 8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)me
HETNAM   2 6Z8 thyl]-1,3-dimethyl-purine-2,6-dione
FORMUL      6Z8    C19 H23 Br1 N6 O2

RESIDUE   6Z9     49
CONECT      C3     3 C4   C27  S2
CONECT      C4     3 C3   C6   F5
CONECT      C8     3 C6   C15  S9
CONECT      C6     3 C4   C8   F7
CONECT      C11    4 C12  S9   H1   H2
CONECT      C12    4 C11  O13  H3   H4
CONECT      C15    3 C8   C27  N16
CONECT      C17    4 C18  C22  N16  H5
CONECT      C18    4 C17  C19  H6   H7
CONECT      C19    4 C18  C20  H8   H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C17  C21  C23
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C21  C25  H15
CONECT      C27    3 C3   C15  F28
CONECT      O30    1 S2
CONECT      S2     4 C3   O30  O1   N29
CONECT      O1     1 S2
CONECT      N29    3 S2   H16  H17
CONECT      F28    1 C27
CONECT      S9     4 C8   C11  O14  O10
CONECT      O14    1 S9
CONECT      O13    2 C12  H18
CONECT      O10    1 S9
CONECT      F7     1 C6
CONECT      F5     1 C4
CONECT      N16    3 C15  C17  H19
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 N29
CONECT      H17    1 N29
CONECT      H18    1 O13
CONECT      H19    1 N16
END   
HET    6Z9             49
HETNAM     6Z9 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-tr
HETNAM   2 6Z9 ifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
FORMUL      6Z9    C18 H19 F3 N2 O5 S2

RESIDUE   6ZA     35
CONECT      N12    2 C22  C23
CONECT      C15    4 O03  C14  C18 H151
CONECT      C17    4 O03  N09  C16 H171
CONECT      C20    3 N09  N11 H201
CONECT      C21    3 C22  N11  C19
CONECT      C22    3 N12  C21  O08
CONECT      S01    1 P02
CONECT      P02    4 S01  O04  O05  O07
CONECT      O03    2 C15  C17
CONECT      O04    2 P02  C14
CONECT      O05    2 P02  C18
CONECT      O06    2 C16 H061
CONECT      O07    2 P02 H071
CONECT      O08    1 C22
CONECT      N09    3 C17  C20  C19
CONECT      N10    3 C19  C23 H101
CONECT      N11    2 C20  C21
CONECT      N13    3 C23 H131 H132
CONECT      C14    4 C15  O04  C16 H141
CONECT      C16    4 C17  O06  C14 H161
CONECT      C18    4 C15  O05 H181 H182
CONECT      C19    3 C21  N09  N10
CONECT      C23    3 N12  N10  N13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H061    1 O06
xxCONECT     H071    1 O07
CONECT     H101    1 N10
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    6ZA             35
HETNAM     6ZA 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanyli
HETNAM   2 6ZA denetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxa
HETNAM   3 6ZA phosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
FORMUL      6ZA    C10 H12 N5 O6 P1 S1

RESIDUE   6ZB     29
CONECT      O      1 C
CONECT      C      3 O    N03  CA
CONECT      N03    3 C    O04  H1
CONECT      O04    2 N03  H2
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      H1     1 N03
CONECT      H2     1 O04
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
END   
HET    6ZB             29
HETSYN     6ZB N-hydroxy-L-tryptophanamide
HETNAM     6ZB N-hydroxy-L-tryptophanamide
FORMUL      6ZB    C11 H13 N3 O2

RESIDUE   6ZC     42
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2   C7  HN21
CONECT      O1     2 C1   C1'
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O1'    1 N1'
CONECT      N1'    3 O1'  O2'  C4'
CONECT      O2'    1 N1'
CONECT      C4'    3 N1'  C3'  C5'
CONECT      C3'    3 C4'  C2'  H11
CONECT      C2'    3 C3'  C1'  H12
CONECT      C5'    3 C4'  C6'  H13
CONECT      C6'    3 C5'  C1'  H14
CONECT      C1'    3 O1   C2'  C6'
CONECT      C7     3 N2   O7   C8
CONECT      C8     4 C7   H15  H16  H17
CONECT      O3     2 C3   HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C3'
CONECT      H12    1 C2'
CONECT      H13    1 C5'
CONECT      H14    1 C6'
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      HO3    1 O3
END   
HET    6ZC             42
HETSYN     6ZC N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy
HETSYN   2 6ZC )-4,5-bis(oxidanyl)oxan-3-yl]ethanamide; 4-nitrophenyl 
HETSYN   3 6ZC 2-acetamido-2-deoxy-alpha-D-glucoside; 4-nitrophenyl 2-
HETSYN   4 6ZC acetamido-2-deoxy-D-glucoside; 4-nitrophenyl 2-acetamid
HETSYN   5 6ZC o-2-deoxy-glucoside
HETNAM     6ZC 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranosi
HETNAM   2 6ZC de
FORMUL      6ZC    C14 H18 N2 O8

RESIDUE   6ZD     58
CONECT      C10    4 C08  O11  C12  H1
CONECT      C17    3 N15  C16  C18
CONECT      C20    3 N19  N21  N22
CONECT      C28    4 N27  C29  H2   H3
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N27  O35
CONECT      C03    4 S02  P04  H4   H5
CONECT      P04    4 C03  O05  O25  O26
CONECT      O05    2 P04  C06
CONECT      C06    4 O05  C07  H6   H7
CONECT      C07    4 C06  C08  O24  H8
CONECT      C08    4 C10  C07  O09  H9
CONECT      O09    2 C08  H10
CONECT      O11    2 C10  H11
CONECT      C12    4 C10  N13  O24  H12
CONECT      N13    3 C12  C14  C16
CONECT      C14    3 N13  N15  H13
CONECT      N15    2 C17  C14
CONECT      C16    3 C17  N13  N22
CONECT      C18    3 C17  N19  O23
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  H14  H15
CONECT      N22    3 C20  C16  H16
CONECT      O23    1 C18
CONECT      O24    2 C07  C12
CONECT      O25    1 P04
CONECT      O26    2 P04  H17
CONECT      N27    3 C28  S02  H18
CONECT      C29    4 C28  N30  H19  H20
CONECT      N30    3 C29  C31  H21
CONECT      C31    3 N30  C32  O34
CONECT      C32    4 C31  H22  H23  CL1
CONECT      O34    1 C31
CONECT      O35    1 S02
CONECT      H1     1 C10
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 O09
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 N21
CONECT      H15    1 N21
CONECT      H16    1 N22
xxCONECT      H17    1 O26
CONECT      H18    1 N27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 N30
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      CL1    1 C32
END   
HET    6ZD             58
HETNAM     6ZD 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)met
HETNAM   2 6ZD hyl](hydroxy)phosphoryl]guanosine
FORMUL      6ZD    C15 H23 Cl1 N7 O10 P1 S1

RESIDUE   6ZE     38
CONECT      C2     3 O10  C3   C1
CONECT      C4     3 C3   C5   H1
CONECT      C8     3 C9   C19  O7
CONECT      C11    3 O18  O10  C12
CONECT      C13    3 C12  C17  C3
CONECT      C14    4 C15  C12  H2   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    4 C15  H6   H7   H8
CONECT      O18    1 C11
CONECT      O10    2 C2   C11
CONECT      C12    3 C11  C13  C14
CONECT      C17    4 C13  H9   H10  H11
CONECT      C3     3 C2   C4   C13
CONECT      C5     3 C4   C9   C6
CONECT      C9     3 C8   C5   C20
CONECT      C20    4 C9   H12  H13  H14
CONECT      C19    4 C8   H15  H16  H17
CONECT      O7     2 C8   C6
CONECT      C6     3 C5   O7   C1
CONECT      C1     3 C2   C6   H18
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C1
END   
HET    6ZE             38
HETNAM     6ZE 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-
HETNAM   2 6ZE one
FORMUL      6ZE    C17 H18 O3

RESIDUE   6ZF     52
CONECT      N1     3 C2   C1   C3
CONECT      N3     2 C10  C11
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   N2   H3
CONECT      C8     3 C6   N7   C9
CONECT      C10    3 N3   C13  C9
CONECT      C13    3 C10  C14  N4
CONECT      C15    4 N5   C16  H4   H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C20    4 C16  N6   H8   H9
CONECT      C2     4 N1   H10  H11  H12
CONECT      C1     4 N1   H13  H14  H15
CONECT      C3     3 N1   C4   N2
CONECT      N2     2 C7   C3
CONECT      N7     2 C8   C14
CONECT      C14    3 C13  N7   N5
CONECT      N4     2 C13  C12
CONECT      C12    3 N4   C11  H16
CONECT      C11    3 N3   C12  H17
CONECT      C9     3 C8   C10  H18
CONECT      N5     3 C15  C14  H19
CONECT      C16    4 C15  C17  C20  H20
CONECT      N6     3 C20  C19  H21
CONECT      C19    4 N6   C18  H23  H24
CONECT      C18    4 C17  C19  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 C9
CONECT      H19    1 N5
CONECT      H20    1 C16
CONECT      H21    1 N6
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 C18
END   
HET    6ZF             52
HETNAM     6ZF 7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperi
HETNAM   2 6ZF din-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
FORMUL      6ZF    C20 H25 N7

RESIDUE   6ZG     44
CONECT      C10    3 C15  C09  N11
CONECT      C13    3 C12  N14  H1
CONECT      C15    3 C10  N14  C16
CONECT      C20    4 C21  C19  H2   H3
CONECT      C21    4 C20  N22  H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C02  C06  H12
CONECT      C08    3 C05  C09  N23
CONECT      C09    3 C10  C08  H13
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  H14
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  N17  N23
CONECT      N17    3 C16  C18  H15
CONECT      C18    4 N17  C19  H16  H17
CONECT      C19    4 C20  C18  H18  H19
CONECT      N22    3 C21  H20  H21
CONECT      N23    2 C08  C16
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C09
CONECT      H14    1 C12
CONECT      H15    1 N17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 N22
CONECT      H21    1 N22
END   
HET    6ZG             44
HETNAM     6ZG ~{N}'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]buta
HETNAM   2 6ZG ne-1,4-diamine
FORMUL      6ZG    C18 H21 N5

RESIDUE   6ZH     43
CONECT      C6'    3 C5'  C7'  H1
CONECT      C5'    3 C6'  C4'  H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H9
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H11  H10
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C7'    4 C6'  N8'  H13  H14
CONECT      N8'    3 C7'  C9'  H15
CONECT      C9'    3 N8'  N10  N11
CONECT      N10    3 C9'  H16  H19
CONECT      N11    3 C9'  H18  H17
CONECT      H1     1 C6'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C8
CONECT      H11    1 N6
CONECT      H10    1 N6
CONECT      H12    1 C2
CONECT      H13    1 C7'
CONECT      H14    1 C7'
CONECT      H15    1 N8'
CONECT      H16    1 N10
CONECT      H18    1 N11
CONECT      H17    1 N11
CONECT      H19    1 N10
END   
HET    6ZH             43
HETNAM     6ZH [[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-
HETNAM   2 6ZH 9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-a
HETNAM   3 6ZH zanyl-methylidene]azanium
FORMUL      6ZH    C13 H19 N8 O3 1+

RESIDUE   6ZI     50
CONECT      C2     3 C11  O1   N3
CONECT      C4     3 C5   N3   C10
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   F8   C9
CONECT      C11    4 C2   C12  C15  C14
CONECT      C12    4 C11  O13  H3   H4
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H7
CONECT      C21    3 C18  C22  C26
CONECT      C23    3 C24  C22  H8
CONECT      C24    3 C23  C27  N25
CONECT      C27    4 C24  C28  C29  H9
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H10
CONECT      F8     1 C7
CONECT      C9     3 C7   C10  H11
CONECT      C10    3 C4   C9   H12
CONECT      O13    2 C12  C14
CONECT      C14    4 C11  O13  H13  H14
CONECT      C20    3 C15  C19  H15
CONECT      C22    3 C21  C23  H16
CONECT      N25    2 C24  C26
CONECT      C26    3 C21  N25  H17
CONECT      C28    4 C27  C29  H18  H19
CONECT      C29    4 C27  C28  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C23
CONECT      H9     1 C27
CONECT      H10    1 N3
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
END   
HET    6ZI             50
HETNAM     6ZI 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophen
HETNAM   2 6ZI yl)oxetane-3-carboxamide
FORMUL      6ZI    C24 H21 F1 N2 O2

RESIDUE   6ZJ     37
CONECT      O11    2 C10  FE
CONECT      O12    1 C10
CONECT      C10    3 O11  O12  C09
CONECT      O13    1 C06
CONECT      O14    2 FE   C15
CONECT      C01    4 C02  H4   H5   C2
CONECT      C02    3 C01  O03  O27
CONECT      O03    2 C02  FE
CONECT      O05    2 FE   C06
CONECT      C06    3 O13  O05  C2
CONECT      O08    2 H9   C2
CONECT      C09    4 C10  H10  H11  C2
CONECT      C15    3 O14  O26  C1
CONECT      O17    2 H14  C1
CONECT      C18    4 C19  H15  H16  C1
CONECT      C19    3 C18  O20  O21
CONECT      O20    2 FE   C19
CONECT      O21    1 C19
CONECT      C22    4 C23  H19  H20  C1
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 FE   C23
CONECT      O25    1 C23
CONECT      O26    1 C15
CONECT      O27    1 C02
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H9     1 O08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H14    1 O17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      C1     4 C15  O17  C18  C22
CONECT      C2     4 C01  C06  O08  C09
END   
HET    6ZJ             37
HETNAM     6ZJ Iron(III) dicitrate
FORMUL      6ZJ    C12 H10 Fe1 O14

RESIDUE   6ZK     52
CONECT      O32    1 C31
CONECT      C31    3 O32  N33  C28
CONECT      N33    3 C31  H1   H2
CONECT      C28    3 C31  C29  C27
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C25  H4
CONECT      C27    3 C28  C26  H5
CONECT      C26    3 C27  C25  H6
CONECT      C25    3 C30  C26  C22
CONECT      C22    3 C25  C21  C23
CONECT      C21    3 C22  C20  H7
CONECT      C20    3 C21  C19  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  C19  H10
CONECT      C19    3 C20  C24  C3
CONECT      C3     3 C19  N4   C2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C9   N6
CONECT      C9     3 C5   BR1  C8
CONECT      BR1    1 C9
CONECT      C2     3 C3   C1   H11
CONECT      C1     3 C2   N6   N11
CONECT      N6     3 C5   C1   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 C9   N7   H12
CONECT      N11    3 C1   C12  H13
CONECT      C12    4 N11  C13  H14  H15
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  N15  H18
CONECT      N15    2 C16  C14
CONECT      C14    3 C13  N15  H19
CONECT      H1     1 N33
CONECT      H2     1 N33
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C27
CONECT      H6     1 C26
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C2
CONECT      H12    1 C8
CONECT      H13    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C18
CONECT      H17    1 C17
CONECT      H18    1 C16
CONECT      H19    1 C14
END   
HET    6ZK             52
HETNAM     6ZK 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,
HETNAM   2 6ZK 5-a]pyrimidin-5-yl]phenyl]benzamide
FORMUL      6ZK    C25 H19 Br1 N6 O1

RESIDUE   6ZL    145
CONECT      C05    4 C06  H1   H2   C1
CONECT      C06    4 C05  C07  H4   H5
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C08  C10  C18  C42
CONECT      C10    4 C09  C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 C16  H24  H25  H26
CONECT      C18    4 C09  O19  H27  H28
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  O21  C40  H29
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  C25  H30
CONECT      C23    4 C22  O24  H31  H32
CONECT      O24    2 C23  H33
CONECT      C25    4 C22  O26  C38  H34
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C36  H35
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  C32  H36
CONECT      C30    4 C29  O31  H37  H38
CONECT      O31    2 C30  H39
CONECT      C32    4 C29  O33  C34  H40
CONECT      O33    2 C32  H41
CONECT      C34    4 C32  O35  C36  H42
CONECT      O35    2 C34  H43
CONECT      C36    4 C27  C34  O37  H44
CONECT      O37    2 C36  H45
CONECT      C38    4 C25  O39  C40  H46
CONECT      O39    2 C38  H47
CONECT      C40    4 C20  C38  O41  H48
CONECT      O41    2 C40  H49
CONECT      C42    4 C09  O43  H50  H51
CONECT      O43    2 C42  C44
CONECT      C44    4 O43  O45  C64  H52
CONECT      O45    2 C44  C46
CONECT      C46    4 O45  C47  C49  H53
CONECT      C47    4 C46  O48  H54  H55
CONECT      O48    2 C47  H56
CONECT      C49    4 C46  O50  C62  H57
CONECT      O50    2 C49  C51
CONECT      C51    4 O50  O52  C60  H58
CONECT      O52    2 C51  C53
CONECT      C53    4 O52  C54  C56  H59
CONECT      C54    4 C53  O55  H60  H61
CONECT      O55    2 C54  H62
CONECT      C56    4 C53  O57  C58  H63
CONECT      O57    2 C56  H64
CONECT      C58    4 C56  O59  C60  H65
CONECT      O59    2 C58  H66
CONECT      C60    4 C51  C58  O61  H67
CONECT      O61    2 C60  H68
CONECT      C62    4 C49  O63  C64  H69
CONECT      O63    2 C62  H70
CONECT      C64    4 C44  C62  O65  H71
CONECT      O65    2 C64  H72
CONECT      H1     1 C05
CONECT      H2     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C20
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 O24
CONECT      H34    1 C25
CONECT      H35    1 C27
CONECT      H36    1 C29
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 O31
CONECT      H40    1 C32
CONECT      H41    1 O33
CONECT      H42    1 C34
CONECT      H43    1 O35
CONECT      H44    1 C36
CONECT      H45    1 O37
CONECT      H46    1 C38
CONECT      H47    1 O39
CONECT      H48    1 C40
CONECT      H49    1 O41
CONECT      H50    1 C42
CONECT      H51    1 C42
CONECT      H52    1 C44
CONECT      H53    1 C46
CONECT      H54    1 C47
CONECT      H55    1 C47
CONECT      H56    1 O48
CONECT      H57    1 C49
CONECT      H58    1 C51
CONECT      H59    1 C53
CONECT      H60    1 C54
CONECT      H61    1 C54
CONECT      H62    1 O55
CONECT      H63    1 C56
CONECT      H64    1 O57
CONECT      H65    1 C58
CONECT      H66    1 O59
CONECT      H67    1 C60
CONECT      H68    1 O61
CONECT      H69    1 C62
CONECT      H70    1 O63
CONECT      H71    1 C64
CONECT      H72    1 O65
CONECT      C1     4 C05  C2   H3   H73
CONECT      C2     4 C1   C3   H74  H75
CONECT      C3     4 C2   C4   H76  H77
CONECT      C4     4 C3   H78  H79  H80
CONECT      H3     1 C1
CONECT      H73    1 C1
CONECT      H74    1 C2
CONECT      H75    1 C2
CONECT      H76    1 C3
CONECT      H77    1 C3
CONECT      H78    1 C4
CONECT      H79    1 C4
CONECT      H80    1 C4
END   
HET    6ZL            145
HETNAM     6ZL 2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)o
HETNAM   2 6ZL xy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta
HETNAM   3 6ZL -D-glucopyranoside
FORMUL      6ZL    C43 H80 O22

RESIDUE   6ZM     43
CONECT      C6     4 C5   N7   H1   H2
CONECT      N1     3 C2   C15  H3
CONECT      C5     3 C6   C4   C10
CONECT      C4     3 C5   N3   H4
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C4   C2
CONECT      N7     3 C6   C8   C12
CONECT      C8     4 N7   C9   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    3 C5   C9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N7   O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  H9   H10  H11
CONECT      C15    4 N1   C16  C19  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C15  C18  H15  H16
CONECT      C20    3 C18  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C17  C22  H20
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
END   
HET    6ZM             43
HETNAM     6ZM 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyri
HETNAM   2 6ZM do[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
FORMUL      6ZM    C18 H20 N4 O1

RESIDUE   6ZN     59
CONECT      C7     3 C9   C14  H1
CONECT      C6     3 C3   C13  H2
CONECT      C1     3 C4   C2   H3
CONECT      C5     3 C2   C11  H4
CONECT      C4     3 C1   C10  H5
CONECT      C3     3 C6   C9   H6
CONECT      C2     3 C1   C5   H7
CONECT      C8     3 C12  N27  H8
CONECT      C9     3 C7   C3   C18
CONECT      C10    3 C4   C11  C19
CONECT      C11    3 C5   C10  C20
CONECT      C12    3 C8   C15  C21
CONECT      C13    3 C6   C14  N29
CONECT      C14    3 C7   C13  O34
CONECT      C15    3 C12  C22  N28
CONECT      C16    3 N27  N28  N30
CONECT      C17    3 N29  O32  O34
CONECT      C18    3 C9   C25  O33
CONECT      C19    4 C10  C24  H9   H10
CONECT      C20    4 C11  C24  H11  H12
CONECT      C21    4 C12  N31  H13  H14
CONECT      C22    4 C15  C23  H15  H16
CONECT      C23    4 C22  N31  H17  H18
CONECT      C24    4 C19  C20  N30  H19
CONECT      C25    4 C18  C26  H20  H21
CONECT      C26    4 C25  N31  H22  H23
CONECT      N27    2 C8   C16
CONECT      N28    2 C15  C16
CONECT      N29    3 C13  C17  H24
CONECT      N30    3 C16  C24  H25
CONECT      N31    3 C21  C23  C26
CONECT      O32    1 C17
CONECT      O33    1 C18
CONECT      O34    2 C14  C17
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 N29
CONECT      H25    1 N30
END   
HET    6ZN             59
HETNAM     6ZN 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydrop
HETNAM   2 6ZN yrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazo
HETNAM   3 6ZN l-2(3H)-one
FORMUL      6ZN    C26 H25 N5 O3

RESIDUE   6ZO     53
CONECT      C7     4 C1   O8   H1   H2
CONECT      C6     3 C5   C4   H3
CONECT      C1     3 C7   C3   C2
CONECT      C5     3 C6   C3  CL19
CONECT      C4     3 C6   C2  CL18
CONECT      C3     3 C1   C5   H4
CONECT      C2     3 C1   C4   H5
CONECT      O32    1 C30
CONECT      C30    3 O32  O29  N31
CONECT      O29    2 C30  C26
CONECT      C26    3 O29  C24  C28
CONECT      C24    3 C26  C23  H6
CONECT      N31    3 C30  C28  H7
CONECT      C28    3 C26  N31  C27
CONECT      C27    3 C28  C25  H8
CONECT      C25    3 C27  C23  H9
CONECT      C23    3 C24  C25  C21
CONECT      C21    3 C23  O22  C20
CONECT      O22    1 C21
CONECT      C20    4 C21  C17  H10  H11
CONECT      C17    4 C20  N16  H12  H13
CONECT      N16    3 C17  C14  C15
CONECT      C14    4 N16  C12  H15  H16
CONECT      C12    4 C14  N11  H17  H18
CONECT      C15    4 N16  C13  H19  H20
CONECT      C13    4 C15  N11  H21  H22
CONECT      N11    3 C12  C13  C9
CONECT      C9     3 N11  O10  O8
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT     CL19    1 C5
CONECT     CL18    1 C4
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C24
CONECT      H7     1 N31
CONECT      H8     1 C27
CONECT      H9     1 C25
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C13
CONECT      H22    1 C13
END   
HET    6ZO             53
HETNAM     6ZO (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydr
HETNAM   2 6ZO o-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
FORMUL      6ZO    C22 H21 Cl2 N3 O5

RESIDUE   6ZP     42
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C08  C10  C12
CONECT      C10    3 C09  O11  N21
CONECT      O11    1 C10
CONECT      C12    3 C09  C13  H5
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  N15  C19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C20    3 C13  N21  H10
CONECT      N21    3 C10  C20  C22
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C22  C26  H15
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
END   
HET    6ZP             42
HETNAM     6ZP 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-
HETNAM   2 6ZP yl)benzonitrile
FORMUL      6ZP    C23 H15 N3 O1

RESIDUE   6ZQ     59
CONECT      CL1    1 CAC
CONECT      CAC    3 CL1  CAD  CAL
CONECT      CAD    3 CAC  CAE  H1
CONECT      CAE    3 CAD  CAN  H2
CONECT      CAN    3 CAE  CAM  H3
CONECT      CAM    3 CAN  CAL  H4
CONECT      CAL    3 CAC  CAM  NAK
CONECT      NAK    3 CAL  CAJ  CAS
CONECT      CAJ    3 NAK  OAA  CAI
CONECT      OAA    1 CAJ
CONECT      CAI    3 CAJ  CAH  CAQ
CONECT      CAH    3 CAI  CAG  H5
CONECT      CAG    3 CAH  FAF  CAO
CONECT      FAF    1 CAG
CONECT      CAO    3 CAG  CAP  H6
CONECT      CAP    3 CAO  CAQ  H7
CONECT      CAQ    3 CAI  CAP  NAR
CONECT      NAR    2 CAQ  CAS
CONECT      CAS    3 NAK  NAR  CAT
CONECT      CAT    4 CAS  CAU  H8   H9
CONECT      CAU    4 CAT  CAV  H10  H11
CONECT      CAV    3 CAU  NAY  CAW
CONECT      NAY    2 CAV  CAZ
CONECT      CAW    3 CAV  CAX  H12
CONECT      CAX    3 CAW  CBA  H13
CONECT      CBA    3 CAX  CAZ  H14
CONECT      CAZ    3 NAY  CBA  CBB
CONECT      CBB    4 CAZ  NBE  H15  H16
CONECT      NBE    3 CBB  CBD  CBF
CONECT      CBD    4 NBE  CBC  H18  H19
CONECT      CBC    4 CBD  H20  H21  H22
CONECT      CBF    4 NBE  CBG  H23  H24
CONECT      CBG    4 CBF  H25  H26  H27
CONECT      H1     1 CAD
CONECT      H2     1 CAE
CONECT      H3     1 CAN
CONECT      H4     1 CAM
CONECT      H5     1 CAH
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAW
CONECT      H13    1 CAX
CONECT      H14    1 CBA
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CBC
CONECT      H23    1 CBF
CONECT      H24    1 CBF
CONECT      H25    1 CBG
CONECT      H26    1 CBG
CONECT      H27    1 CBG
END   
HET    6ZQ             59
HETNAM     6ZQ 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridi
HETNAM   2 6ZQ n-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
FORMUL      6ZQ    C26 H26 Cl1 F1 N4 O1

RESIDUE   6ZR     50
CONECT      CAO    4 OAN  H1   H2   H3
CONECT      OAN    2 CAO  CAM
CONECT      CAM    3 OAN  CAK  CAP
CONECT      CAK    3 CAM  CAJ  OAL
CONECT      CAJ    3 CAK  CAI  H4
CONECT      OAL    2 CAK  H5
CONECT      CAP    3 CAM  CAQ  H6
CONECT      CAQ    3 CAP  CAI  H7
CONECT      CAI    3 CAJ  CAQ  CAH
CONECT      CAH    4 CAI  CAF  NAC  H8
CONECT      CAF    4 CAH  CAG  CAD  H9
CONECT      CAG    4 CAF  H10  H11  H12
CONECT      CAD    3 CAF  OAE  NAC
CONECT      OAE    1 CAD
CONECT      NAC    3 CAH  CAD  CAB
CONECT      CAB    3 NAC  CAR  CAA
CONECT      CAR    3 CAB  CAS  H13
CONECT      CAA    3 CAB  CAY  H14
CONECT      CAY    3 CAA  OAZ  CAV
CONECT      OAZ    2 CAY  CBA
CONECT      CBA    4 OAZ  H15  H16  H17
CONECT      CAV    3 CAY  OAW  CAS
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  H18  H19  H20
CONECT      CAS    3 CAR  CAV  OAT
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT  H21  H22  H23
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAJ
CONECT      H5     1 OAL
CONECT      H6     1 CAP
CONECT      H7     1 CAQ
CONECT      H8     1 CAH
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAR
CONECT      H14    1 CAA
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CBA
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 CAX
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAU
END   
HET    6ZR             50
HETNAM     6ZR (3R,4R)-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4
HETNAM   2 6ZR ,5-trimethoxyphenyl)azetidin-2-one
FORMUL      6ZR    C20 H23 N1 O6

RESIDUE   6ZS     19
CONECT      C2     4 CB   H1   H2   H3
CONECT      N      3 CA   H4   H5
CONECT      CA     4 N    CB1  C    CB
CONECT      CB1    4 CA   H7   H8   H9
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 C2   CA   H10  H11
CONECT      O1     2 C    H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB1
CONECT      H8     1 CB1
CONECT      H9     1 CB1
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 O1
END   
HET    6ZS             19
HETNAM     6ZS L-isovaline
FORMUL      6ZS    C5 H11 N1 O2

RESIDUE   6ZT     75
CONECT      C2     3 C3   CL1  C9
CONECT      C3     3 C2   C5   H1
CONECT      C41    3 C43  C39  H2
CONECT      C43    3 C41  C45  H3
CONECT      C45    3 C43  C37  H4
CONECT      C48    4 O47  H5   H6   H7
CONECT      C52    4 C58  C31  C54  H8
CONECT      C58    4 C52  H9   H10  H11
CONECT      C12    4 C15  O11  H12  H13
CONECT      C15    4 C12  N18  H14  H15
CONECT      C19    4 N18  H16  H17  H18
CONECT      C23    4 N18  H19  H20  H21
CONECT      C28    4 C30  N27  C62  H22
CONECT      C30    3 C28  C31  C34
CONECT      CL1    1 C2
CONECT      C5     3 C3   C6   N27
CONECT      C6     3 C5   C7   O11
CONECT      C7     3 C6   C9   H23
CONECT      C9     3 C2   C7   H24
CONECT      O11    2 C12  C6
CONECT      N18    3 C15  C19  C23
CONECT      N27    3 C28  C5   C35
CONECT      C31    3 C52  C30  N32
CONECT      N32    3 C31  N33  C37
CONECT      N33    2 N32  C34
CONECT      C34    3 C30  N33  C35
CONECT      C35    3 N27  C34  O36
CONECT      O36    1 C35
CONECT      C37    3 C45  N32  C38
CONECT      C38    3 C37  C39  O47
CONECT      C39    3 C41  C38  H26
CONECT      O47    2 C48  C38
CONECT      C54    4 C52  H27  H28  H29
CONECT      C62    3 C28  C63  C69
CONECT      C63    3 C62  C64  C72
CONECT      C64    3 C63  C66  H30
CONECT      C66    3 C64  C67  CL7
CONECT      C67    3 C66  C69  H31
CONECT      C69    3 C62  C67  H32
CONECT      CL7    1 C66
CONECT      C72    4 C63  H33  H34  H35
CONECT      H1     1 C3
CONECT      H2     1 C41
CONECT      H3     1 C43
CONECT      H4     1 C45
CONECT      H5     1 C48
CONECT      H6     1 C48
CONECT      H7     1 C48
CONECT      H8     1 C52
CONECT      H9     1 C58
CONECT      H10    1 C58
CONECT      H11    1 C58
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C28
CONECT      H23    1 C7
CONECT      H24    1 C9
CONECT      H26    1 C39
CONECT      H27    1 C54
CONECT      H28    1 C54
CONECT      H29    1 C54
CONECT      H30    1 C64
CONECT      H31    1 C67
CONECT      H32    1 C69
CONECT      H33    1 C72
CONECT      H34    1 C72
CONECT      H35    1 C72
END   
HET    6ZT             75
HETNAM     6ZT (4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]pheny
HETNAM   2 6ZT l]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-
HETNAM   3 6ZT 3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
FORMUL      6ZT    C32 H34 Cl2 N4 O3

RESIDUE   6ZU     40
CONECT      C2     3 O7   C3   C1
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   O11
CONECT      O17    1 C8
CONECT      C8     3 O17  O7   C9
CONECT      O7     2 C2   C8
CONECT      C9     3 C8   C18  C10
CONECT      C18    4 C9   C19  H3   H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C23  C21  H7
CONECT      C21    3 C22  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      C10    3 C9   C16  C3
CONECT      C16    4 C10  H10  H11  H12
CONECT      C3     3 C2   C4   C10
CONECT      C1     3 C2   C6   H13
CONECT      O11    2 C6   S12
CONECT      S12    4 O11  O13  O14  C15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    4 S12  H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C22
CONECT      H8     1 C21
CONECT      H9     1 C20
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
END   
HET    6ZU             40
HETNAM     6ZU 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesul
HETNAM   2 6ZU fonate
FORMUL      6ZU    C18 H16 O5 S1

RESIDUE   6ZV     69
CONECT      C1     4 C3   N2   H69  H77
CONECT      C2     3 N1   N3   N7
CONECT      C3     4 C1   H78  H79  H76
CONECT      C4     3 C5   C16  N3
CONECT      C5     3 C4   C6   F15
CONECT      C6     3 C5   N1   H42
CONECT      N2     3 C1   C32  C34
CONECT      C10    3 C    C11  H41
CONECT      C      3 C10  C8   H68
CONECT      C17    3 C16  C18  H39
CONECT      C21    3 C16  C20  H40
CONECT      C12    3 C11  N    H38
CONECT      C16    3 C4   C17  C21
CONECT      C11    3 C10  C12  C14
CONECT      C19    3 C18  C20  N24
CONECT      C18    3 C17  C19  N22
CONECT      C20    3 C21  C19  F29
CONECT      C8     3 C    N    N7
CONECT      C23    3 C25  N24  N22
CONECT      C31    4 C32  N30  H44  H43
CONECT      C35    4 C34  N30  H65  H66
CONECT      C32    4 N2   C31  H71  H72
CONECT      C34    4 N2   C35  H74  H73
CONECT      C25    4 C23  H51  H52  H53
CONECT      C27    4 C26  H57  H58  H59
CONECT      C28    4 C26  H62  H60  H61
CONECT      C14    4 C11  N30  H63  H64
CONECT      C26    4 C27  C28  N22  H67
CONECT      N      2 C12  C8
CONECT      N1     2 C2   C6
CONECT      N24    2 C19  C23
CONECT      N3     2 C2   C4
CONECT      N22    3 C18  C23  C26
CONECT      N30    3 C31  C35  C14
CONECT      N7     3 C2   C8   H70
CONECT      F29    1 C20
CONECT      F15    1 C5
CONECT      H69    1 C1
CONECT      H77    1 C1
CONECT      H78    1 C3
CONECT      H79    1 C3
CONECT      H76    1 C3
CONECT      H42    1 C6
CONECT      H41    1 C10
CONECT      H68    1 C
CONECT      H39    1 C17
CONECT      H40    1 C21
CONECT      H38    1 C12
CONECT      H44    1 C31
CONECT      H43    1 C31
CONECT      H65    1 C35
CONECT      H66    1 C35
CONECT      H71    1 C32
CONECT      H72    1 C32
CONECT      H74    1 C34
CONECT      H73    1 C34
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C25
CONECT      H57    1 C27
CONECT      H58    1 C27
CONECT      H59    1 C27
CONECT      H62    1 C28
CONECT      H60    1 C28
CONECT      H61    1 C28
CONECT      H63    1 C14
CONECT      H64    1 C14
CONECT      H67    1 C26
CONECT      H70    1 N7
END   
HET    6ZV             69
HETSYN     6ZV Abemaciclib
HETNAM     6ZV N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-flu
HETNAM   2 6ZV oro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazo
HETNAM   3 6ZV l-6-yl]py rimidin-2-amine
FORMUL      6ZV    C27 H32 F2 N8

RESIDUE   6ZW     34
CONECT      O17    1 C8
CONECT      C8     3 O17  O7   C9
CONECT      O7     2 C8   C2
CONECT      C2     3 O7   C3   C1
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   C16  C3
CONECT      C16    4 C10  H2   H3   H4
CONECT      C3     3 C2   C10  C4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   N11
CONECT      C1     3 C2   C6   H7
CONECT      N11    3 C6   C14  C12
CONECT      C14    4 N11  C15  H8   H9
CONECT      C15    4 C14  H10  H11  H12
CONECT      C12    4 N11  C13  H13  H14
CONECT      C13    4 C12  H15  H16  H17
CONECT      H1     1 C9
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
END   
HET    6ZW             34
HETNAM     6ZW 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
FORMUL      6ZW    C14 H17 N1 O2

RESIDUE   6ZX     22
CONECT      C8     3 C9   C7   H8
CONECT      C13    3 C12  C7   H13
CONECT      C9     3 C8   C10  H9
CONECT      C12    3 C13  C10  H12
CONECT      C7     3 C8   C13  C5
CONECT      C10    3 C9   C12 CL11
CONECT      C4     3 C5   C2   H4
CONECT      C5     3 C7   C4   C6
CONECT      C2     3 C4   O3   O1
CONECT      C6     4 C5  H61C H62C H63C
CONECT      O3     1 C2
CONECT      O1     2 C2   H1
CONECT     CL11    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H1     1 O1
END   
HET    6ZX             22
HETNAM     6ZX (E)-3-(4-chlorophenyl)but-2-enoic acid
FORMUL      6ZX    C10 H9 Cl1 O2

RESIDUE   6ZY     52
CONECT      C11    3 C12  O17  O10
CONECT      C2     3 C3   C1   O10
CONECT      C3     3 C2   C13  C4
CONECT      C5     3 C9   C6   C4
CONECT      C9     3 C5   C8   C15
CONECT      C8     3 C9   C14  O7
CONECT      C6     3 C5   C1   O7
CONECT      C1     3 C2   C6   H1
CONECT      O21    1 C20
CONECT      C20    3 O21  N22  C19
CONECT      N22    3 C20  C27  C23
CONECT      C27    4 N22  C26  H2   H3
CONECT      C26    4 C27  C25  H4   H5
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  C23  H8   H9
CONECT      C23    4 N22  C24  H10  H11
CONECT      C19    4 C20  C18  H12  H13
CONECT      C18    4 C19  C12  H14  H15
CONECT      C12    3 C11  C18  C13
CONECT      O17    1 C11
CONECT      O10    2 C11  C2
CONECT      C13    3 C3   C12  C16
CONECT      C16    4 C13  H16  H17  H18
CONECT      C4     3 C3   C5   H19
CONECT      C15    4 C9   H20  H21  H22
CONECT      C14    4 C8   H23  H24  H25
CONECT      O7     2 C8   C6
CONECT      H1     1 C1
CONECT      H2     1 C27
CONECT      H3     1 C27
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C4
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C14
END   
HET    6ZY             52
HETNAM     6ZY 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-f
HETNAM   2 6ZY uro[3,2-g][1]benzopyran-7-one
FORMUL      6ZY    C22 H25 N1 O4

RESIDUE   6ZZ     62
CONECT      C2     3 N1   N3   N15
CONECT      C4     3 C5   N1   H35
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N3   N7
CONECT      C20    3 N    C19  H33
CONECT      N      2 C20  C16
CONECT      C9     3 C5   C8   H34
CONECT      C18    3 C19  C    H36
CONECT      C19    3 C20  C18  N27
CONECT      C8     3 C9   C10  N7
CONECT      C16    3 N    C    N15
CONECT      C10    3 C8   N11  O12
CONECT      C24    4 C25  C23  H38  H37
CONECT      C25    4 C24  C26  H39  H40
CONECT      C23    4 C24  C22  H42  H41
CONECT      C26    4 C25  C22  H43  H44
CONECT      C28    4 C29  N27  H45  H46
CONECT      C32    4 C31  N27  H48  H47
CONECT      C29    4 C28  N30  H49  H50
CONECT      C31    4 C32  N30  H51  H52
CONECT      C22    4 C23  C26  N7   H53
CONECT      C13    4 N11  H55  H56  H54
CONECT      C14    4 N11  H57  H58  H59
CONECT      C      3 C18  C16  H60
CONECT      N1     2 C2   C4
CONECT      N3     2 C2   C6
CONECT      N7     3 C6   C8   C22
CONECT      N27    3 C19  C28  C32
CONECT      N15    3 C2   C16  H61
CONECT      N11    3 C10  C13  C14
CONECT      N30    3 C29  C31  H62
CONECT      O12    1 C10
CONECT      H35    1 C4
CONECT      H33    1 C20
CONECT      H34    1 C9
CONECT      H36    1 C18
CONECT      H38    1 C24
CONECT      H37    1 C24
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H42    1 C23
CONECT      H41    1 C23
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C28
CONECT      H46    1 C28
CONECT      H48    1 C32
CONECT      H47    1 C32
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C31
CONECT      H52    1 C31
CONECT      H53    1 C22
CONECT      H55    1 C13
CONECT      H56    1 C13
CONECT      H54    1 C13
CONECT      H57    1 C14
CONECT      H58    1 C14
CONECT      H59    1 C14
CONECT      H60    1 C
CONECT      H61    1 N15
CONECT      H62    1 N30
END   
HET    6ZZ             62
HETSYN     6ZZ Ribociclib
HETNAM     6ZZ 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridi
HETNAM   2 6ZZ n-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
FORMUL      6ZZ    C23 H30 N8 O1

RESIDUE   700     50
CONECT      C10    4 C11  C17 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    4 C10  C18  N1  H171
CONECT      C18    3 C17  O2   N3
CONECT      O2     1 C18
CONECT      N3     3 C18  C19  C22
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  C21  C22 H201
CONECT      C21    3 C20  O3   O4
CONECT      O3     1 C21
CONECT      O4     2 C21  HO4
CONECT      C22    4 N3   C20 H221 H222
CONECT      N1     3 C17  C9   HN1
CONECT      C9     3 N1   C8   O1
CONECT      C8     3 C9   C7   N2
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C6   C4   H5
CONECT      N2     3 C8   C1   HN2
CONECT      O1     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT      HO4    1 O4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN2    1 N2
END   
HET    700             50
HETSYN     700 CP403700; (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMI
HETSYN   2 700 NO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE
HETNAM     700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE
HETNAM   2 700 -3-CARBOXYLIC ACID
FORMUL      700    C22 H20 Cl N3 O4

RESIDUE   701     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C8   C6
CONECT      C8     4 C9  H8C1 H8C2 H8C3
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     3 C9   S1   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H6     1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    701             53
HETNAM     701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-
HETNAM   2 701 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE
HETNAM   3 701 -1-SULFONAMIDE
FORMUL      701    C18 H24 Cl1 N3 O5 S2

RESIDUE   702     57
CONECT      OAA    1 SBF
CONECT      OAB    1 SBF
CONECT      OAC    2 SBF HOAC
CONECT      OAD    2 PBE HOAD
CONECT      OAE    2 PBE HOAE
CONECT      OAF    1 PBE
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAM  HAH
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAJ    3 CAK  CAQ  HAJ
CONECT      CAK    3 CAJ  CAR  HAK
CONECT      CAL    3 CAO  CAP  HAL
CONECT      CAM    3 CAH  CAZ  HAM
CONECT      CAN    3 CAI  CAZ  HAN
CONECT      CAO    3 CAL  CAY  HAO
CONECT      CAP    3 CAL  CBA  HAP
CONECT      CAQ    3 CAJ  CBB  HAQ
CONECT      CAR    3 CAK  CBC  HAR
CONECT      CAS    3 CAY  CBA  HAS
CONECT      CAT    4 CAU  CAV  HAT HATA
CONECT      CAU    4 CAT  CAY  HAU HAUA
CONECT      CAV    4 CAT  CBD  HAV HAVA
CONECT      CAW    4 CAZ  CBB  HAW HAWA
CONECT      OAX    2 CBA  CBC
CONECT      CAY    3 CAO  CAS  CAU
CONECT      CAZ    3 CAM  CAN  CAW
CONECT      CBA    3 CAP  CAS  OAX
CONECT      CBB    3 CAQ  CAW  CBC
CONECT      CBC    3 CAR  OAX  CBB
CONECT      CBD    4 CAV  PBE  SBF  HBD
CONECT      PBE    4 OAD  OAE  OAF  CBD
CONECT      SBF    4 OAA  OAB  OAC  CBD
CONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBD    1 CBD
END   
HET    702             57
HETNAM     702 (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-
HETNAM   2 702 sulfonic acid
FORMUL      702    C23 H25 O7 P1 S1

RESIDUE   703     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    3 C5   S11  C14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C17
CONECT      C13    3 C12  C14  N15
CONECT      C14    3 C10  C13  H14
CONECT      N15    3 C13  C16  C18
CONECT      C16    3 N15  C17  C20
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 N15  N19  S21
CONECT      N19    3 C18  C20  C23
CONECT      C20    3 C16  N19  O22
CONECT      S21    1 C18
CONECT      O22    1 C20
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    703             51
HETSYN     703 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-
HETSYN   2 703 5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZ
HETSYN   3 703 OL-7-ONE
HETNAM     703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO
HETNAM   2 703 -4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-
HETNAM   3 703 ONE
FORMUL      703    C21 H20 N4 O4 S2

RESIDUE   704     41
CONECT      CL1    1 C23
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C4   N9   H4
CONECT      C4     3 C2   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C8
CONECT      C7     4 N6   H5   H6   H7
CONECT      C8     4 N6   H8   H9   H10
CONECT      N9     3 C2   C10  H11
CONECT      C10    3 N9   C11  N15
CONECT      C11    3 C10  C12  F27
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C16
CONECT      N15    2 C10  C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  N18  H13
CONECT      N18    3 C17  C20  H14
CONECT      C20    3 N18  C21  N25
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 CL1  C22  C24
CONECT      C24    3 C23  N25  H16
CONECT      N25    2 C20  C24
CONECT      F27    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C17
CONECT      H14    1 N18
CONECT      H15    1 C22
CONECT      H16    1 C24
END   
HET    704             41
HETNAM     704 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluo
HETNAM   2 704 ropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
FORMUL      704    C16 H16 Cl1 F1 N6 O1

RESIDUE   705     70
CONECT      F30    1 C29
CONECT      C29    3 F30  C26  C28
CONECT      C26    3 C29  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  C22
CONECT      C22    3 C24  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C33  H23
CONECT      C33    3 C23  O34  C31
CONECT      O34    2 C33 HO34
CONECT      C31    3 C33  O32  C20
CONECT      O32    2 C31 HO32
CONECT      C20    3 C21  C31  C18
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C16 HN17
CONECT      C16    4 N17  C15  H16 H16A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C6   H14
CONECT      C6     4 C14  C4   O13  H6
CONECT      C4     4 C6   O5   C2   H4
CONECT      O5     2 C4   HO5
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      O13    2 C6   C1
CONECT      C1     4 C2   O13  N10  H1
CONECT      N10    3 C1   C9   C11
CONECT      C9     3 N10  N8   H9
CONECT      C11    3 N10  N40  C12
CONECT      N40    2 C11  C39
CONECT      C39    3 N40  N38  H39
CONECT      N38    2 C39  C35
CONECT      C35    3 N38  C12  N7
CONECT      C12    3 C11  C35  N8
CONECT      N8     2 C9   C12
CONECT      N7     3 C35  C36  HN7
CONECT      C36    4 N7   C37  H36 H36A
CONECT      C37    4 C36  C41  H37 H37A
CONECT      C41    4 C37  H41 H41A H41B
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO32    1 O32
CONECT     HN17    1 N17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H39    1 C39
CONECT      HN7    1 N7
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    705             70
HETNAM     705 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminop
HETNAM   2 705 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2
HETNAM   3 705 ,3-dihydroxy-benzamide
FORMUL      705    C28 H29 F1 N6 O6

RESIDUE   706     51
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C1     4 C2   C3   C28  C25
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C28    4 C1   N27  H28 H28A
CONECT      N27    3 C28  C26 HN27
CONECT      C26    3 N27  C22  C25
CONECT      C22    3 C26  C13  H22
CONECT      C25    3 C1   C26  C23
CONECT      C23    3 C25  C24  H23
CONECT      C24    3 C23  C13  H24
CONECT      C13    3 C22  C24  N12
CONECT      N12    3 C13  C10 HN12
CONECT      C10    3 N12  O11  C8
CONECT      O11    1 C10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 C8   N6   N14
CONECT      N14    3 C7   C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN12    1 N12
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    706             51
HETNAM     706 N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-
HETNAM   2 706 4-ylmethyl)amino]pyridine-3-carboxamide
FORMUL      706    C22 H23 N5 O1

RESIDUE   707     29
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O4
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   N1   H4   H5
CONECT      N1     3 C3   C4   H6
CONECT      C4     3 N1   O2   C5
CONECT      O2     1 C4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   BR   C8
CONECT      BR     1 C7
CONECT      C8     3 C7   O3   C10
CONECT      O3     2 C8   C9
CONECT      C9     4 O3   H8   H9   H10
CONECT      C10    3 C8   C11  H11
CONECT      C11    3 C5   C10  H12
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      O4     2 C1   H1
CONECT      H1     1 O4
END   
HET    707             29
HETNAM     707 N-(3-bromo-4-methoxybenzoyl)-beta-alanine
FORMUL      707    C11 H12 Br1 N1 O4

RESIDUE   708     65
CONECT     CL38    1 C37
CONECT      C37    3CL38  C25  C39
CONECT      C25    3 C37  C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H33
CONECT      C32    3 C33  C34  C31
CONECT      C34    3 C32  O36  O35
CONECT      O36    2 C34 HO36
CONECT      O35    1 C34
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C39    3 C37  C22  H39
CONECT      C22    3 C23  C39  O21
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  C19  H20 H20A
CONECT      C19    3 C20  C4   C7
CONECT      C4     3 C19  C2   O5
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C7     3 C19  N6   C8
CONECT      N6     2 C7   O5
CONECT      O5     2 C4   N6
CONECT      C8     4 C7   S9   H8   H8A
CONECT      S9     4 C8   O10  C11  HS9
CONECT      O10    2 S9  HO10
CONECT      C11    3 S9   C17  C12
CONECT      C17    3 C11 CL18  C16
CONECT     CL18    1 C17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C11  C14 CL13
CONECT     CL13    1 C12
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT     HO36    1 O36
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H39    1 C39
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO10    1 O10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HS9    1 S9
END   
HET    708             65
HETNAM     708 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hyd
HETNAM   2 708 roxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxa
HETNAM   3 708 zol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
FORMUL      708    C29 H26 Cl3 N1 O5 S1

RESIDUE   709     41
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C4   N12  N13
CONECT      N12    3 C11 H121 H122
CONECT      N13    2 C11  H13
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C16  C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 C21  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 O24
END   
HET    709             41
HETSYN     709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHY
HETSYN   2 709 LBENZAMIDE
HETNAM     709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-
HETNAM   2 709 BENZAMIDE
FORMUL      709    C19 H17 N3 O2

RESIDUE   70A     81
CONECT      C13    3 C10  O24  N25
CONECT      C18    3 C17  C19  H62
CONECT      C17    3 C18  C16  C23
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C16  C14  H61
CONECT      C19    3 C18  C14  H63
CONECT      C20    3 C16  C21  H64
CONECT      C21    3 C20  N22  H65
CONECT      C23    3 C17  N22  N38
CONECT      C11    4 C1   H59  H57  H58
CONECT      C27    3 C26  C28  C32
CONECT      C1     4 C11  C2   C3   H47
CONECT      C2     4 C1   O34  H48  H49
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H50
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H52
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   H55  H54  H53
CONECT      C10    4 C13  C6   N12  H56
CONECT      N12    3 C10  C14  H60
CONECT      C14    3 C15  C19  N12
CONECT      N22    2 C21  C23
CONECT      O24    1 C13
CONECT      N25    3 C13  C26  C37
CONECT      C26    4 C27  N25  H67  H66
CONECT      C28    3 C27  C29  C39
CONECT      C29    3 C28  C30  H68
CONECT      C30    3 C29  C31  H69
CONECT      C31    3 C30  C32  N33
CONECT      C32    3 C27  C31  H70
CONECT      N33    3 C31  C35  H71
CONECT      O34    2 C2   C35
CONECT      C35    3 N33  O34  O36
CONECT      O36    1 C35
CONECT      C37    4 N25  H74  H72  H73
CONECT      N38    3 C23  H76  H75
CONECT      C39    4 C28  C40  C45  C46
CONECT      C40    3 C39  N41  N44
CONECT      N41    3 C40  N42  H77
CONECT      N42    2 N41  N43
CONECT      N43    2 N42  N44
CONECT      N44    2 C40  N43
CONECT      C45    4 C39  C46  H78  H79
CONECT      C46    4 C39  C45  H81  H80
CONECT      H62    1 C18
CONECT      H61    1 C15
CONECT      H63    1 C19
CONECT      H64    1 C20
CONECT      H65    1 C21
CONECT      H59    1 C11
CONECT      H57    1 C11
CONECT      H58    1 C11
CONECT      H47    1 C1
CONECT      H48    1 C2
CONECT      H49    1 C2
CONECT      H50    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C7
CONECT      H55    1 C9
CONECT      H54    1 C9
CONECT      H53    1 C9
CONECT      H56    1 C10
CONECT      H60    1 N12
CONECT      H67    1 C26
CONECT      H66    1 C26
CONECT      H68    1 C29
CONECT      H69    1 C30
CONECT      H70    1 C32
CONECT      H71    1 N33
CONECT      H74    1 C37
CONECT      H72    1 C37
CONECT      H73    1 C37
CONECT      H76    1 N38
CONECT      H75    1 N38
CONECT      H77    1 N41
CONECT      H78    1 C45
CONECT      H79    1 C45
CONECT      H81    1 C46
CONECT      H80    1 C46
END   
HET    70A             81
HETNAM     70A (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-tri
HETNAM   2 70A methyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-
HETNAM   3 70A diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,1
HETNAM   4 70A 6,19-hexaene-3,12-dione
FORMUL      70A    C34 H35 N9 O3

RESIDUE   70B     79
CONECT      NA     3 C1A  C3C  HA
CONECT      OA     1 C1A
CONECT      C1A    3 NA   OA   C2A
CONECT      C1B    4 O1A H1B1 H1B2 H1B3
CONECT      C1C    4 S1C  C2C  O5C  H1C
CONECT      C1D    4 C1E  O1D  C5D  H1D
CONECT      C1E    4 C1D  O1F H1E1 H1E2
CONECT      C1F    3 N1E  O1G  C4F
CONECT      C1G    3 C2F  C6F  H1G
CONECT      C1H    4 O1H H1H1 H1H2 H1H3
CONECT      N1E    3 C1F  C4D  H1E
CONECT      O1A    2 C1B  C6A
CONECT      O1D    2 C1D  C2D
CONECT      O1E    2 C3D  HB
CONECT      O1F    2 C1E  H1F
CONECT      O1G    1 C1F
CONECT      O1H    2 C1H  C2F
CONECT      S1C    2 C1C  C2D
CONECT      C2A    3 C1A  C3A  C7A
CONECT      C2C    4 C1C  C3C  O4K  H2C
CONECT      C2D    4 O1D  S1C  C3D  H2D
CONECT      C2F    3 C1G  O1H  C3F
CONECT      O2D    2 C5D  HC
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C3C    4 NA   C2C  C4C  H3C
CONECT      C3D    4 O1E  C2D  C4D  H3D
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      C4D    4 N1E  C3D  C5D  H4D
CONECT      C4F    3 C1F  C3F  C5F
CONECT      O4C    2 C4C  HD
CONECT      O4K    2 C2C  H4K
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      C5D    4 C1D  O2D  C4D  H5D
CONECT      C5F    3 C4F  C6F  H5F
CONECT      O5C    2 C1C  C5C
CONECT      C6A    3 O1A  C5A  C7A
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      C6F    3 C1G  C5F  H6F
CONECT      C7A    3 C2A  C6A  H7A
CONECT      O6C    2 C6C  H6A
CONECT      HA     1 NA
CONECT      H3C    1 C3C
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H1D    1 C1D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT      H5D    1 C5D
CONECT      H1F    1 O1F
CONECT      H1E    1 N1E
CONECT      H1G    1 C1G
CONECT      H6F    1 C6F
CONECT     H1H1    1 C1H
CONECT     H1H2    1 C1H
CONECT     H1H3    1 C1H
CONECT      H4D    1 C4D
CONECT      H2D    1 C2D
CONECT      HB     1 O1E
CONECT      H3D    1 C3D
CONECT      H3A    1 C3A
CONECT      H7A    1 C7A
CONECT      H4K    1 O4K
CONECT      H3F    1 C3F
CONECT      HC     1 O2D
CONECT      H4A    1 C4A
CONECT      H4C    1 C4C
CONECT      H5A    1 C5A
CONECT      HD     1 O4C
CONECT      H5C    1 C5C
CONECT      H5F    1 C5F
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H6A    1 O6C
END   
HET    70B             79
HETNAM     70B Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranos
HETNAM   2 70B yl)-sulfide
FORMUL      70B    C28 H36 N2 O12 S1

RESIDUE   70C     88
CONECT      C13    3 C10  O24  N25
CONECT      C18    3 C17  C19  H64
CONECT      C17    3 C18  C16  C23
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C16  C14  H63
CONECT      C19    3 C18  C14  H65
CONECT      C20    3 C16  C21  F40
CONECT      C21    3 C20  N22  H66
CONECT      C23    3 C17  N22  N38
CONECT      C11    4 C1   H60  H59  H61
CONECT      C27    3 C26  C28  C32
CONECT      C1     4 C11  C2   C3   H49
CONECT      C2     4 C1   O34  H50  H51
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H52
CONECT      C5     3 C4   C6   H53
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H54
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   H55  H57  H56
CONECT      C10    4 C13  C6   N12  H58
CONECT      N12    3 C10  C14  H62
CONECT      C14    3 C15  C19  N12
CONECT      N22    2 C21  C23
CONECT      O24    1 C13
CONECT      N25    3 C13  C26  C37
CONECT      C26    4 C27  N25  H68  H67
CONECT      C28    3 C27  C29  C39
CONECT      C29    3 C28  C30  H69
CONECT      C30    3 C29  C31  H70
CONECT      C31    3 C30  C32  N33
CONECT      C32    3 C27  C31  H71
CONECT      N33    3 C31  C35  H72
CONECT      O34    2 C2   C35
CONECT      C35    3 N33  O34  O36
CONECT      O36    1 C35
CONECT      C37    4 N25  H75  H74  H73
CONECT      N38    3 C23  H76  H77
CONECT      C39    4 C28  C41  C42  C46
CONECT      F40    1 C20
CONECT      C41    3 C39  O47  O48
CONECT      C42    4 C39  C43  H78  H79
CONECT      C43    4 C42  C44  H80  H81
CONECT      C44    4 C43  C45  H83  H82
CONECT      C45    4 C44  C46  H84  H85
CONECT      C46    4 C39  C45  H86  H87
CONECT      O47    2 C41  H1
CONECT      O48    1 C41
CONECT      H64    1 C18
CONECT      H63    1 C15
CONECT      H65    1 C19
CONECT      H66    1 C21
CONECT      H60    1 C11
CONECT      H59    1 C11
CONECT      H61    1 C11
CONECT      H49    1 C1
CONECT      H50    1 C2
CONECT      H51    1 C2
CONECT      H52    1 C4
CONECT      H53    1 C5
CONECT      H54    1 C7
CONECT      H55    1 C9
CONECT      H57    1 C9
CONECT      H56    1 C9
CONECT      H58    1 C10
CONECT      H62    1 N12
CONECT      H68    1 C26
CONECT      H67    1 C26
CONECT      H69    1 C29
CONECT      H70    1 C30
CONECT      H71    1 C32
CONECT      H72    1 N33
CONECT      H75    1 C37
CONECT      H74    1 C37
CONECT      H73    1 C37
CONECT      H76    1 N38
CONECT      H77    1 N38
CONECT      H78    1 C42
CONECT      H79    1 C42
CONECT      H80    1 C43
CONECT      H81    1 C43
CONECT      H83    1 C44
CONECT      H82    1 C44
CONECT      H84    1 C45
CONECT      H85    1 C45
CONECT      H86    1 C46
CONECT      H87    1 C46
CONECT      H1     1 O47
END   
HET    70C             88
HETNAM     70C 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]
HETNAM   2 70C -4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo
HETNAM   3 70C [14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7
HETNAM   4 70C -yl]cyclohexane-1-carboxylic acid
FORMUL      70C    C37 H40 F1 N5 O5

RESIDUE   70D     82
CONECT      C13    3 C10  O24  N25
CONECT      C18    3 C17  C19  H62
CONECT      C17    3 C18  C16  C23
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C16  C14  H61
CONECT      C19    3 C18  C14  H63
CONECT      C20    3 C16  C21  F40
CONECT      C21    3 C20  N22  H64
CONECT      C23    3 C17  N22  N38
CONECT      C11    4 C1   H58  H57  H59
CONECT      C27    3 C26  C28  C32
CONECT      C1     4 C11  C2   C3   H47
CONECT      C2     4 C1   O34  H48  H49
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H50
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H52
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   H54  H53  H55
CONECT      C10    4 C13  C6   N12  H56
CONECT      N12    3 C10  C14  H60
CONECT      C14    3 C15  C19  N12
CONECT      N22    2 C21  C23
CONECT      O24    1 C13
CONECT      N25    3 C13  C26  C37
CONECT      C26    4 C27  N25  H66  H65
CONECT      C28    3 C27  C29  C39
CONECT      C29    3 C28  C30  H67
CONECT      C30    3 C29  C31  H68
CONECT      C31    3 C30  C32  N33
CONECT      C32    3 C27  C31  H69
CONECT      N33    3 C31  C35  H70
CONECT      O34    2 C2   C35
CONECT      C35    3 N33  O34  O36
CONECT      O36    1 C35
CONECT      C37    4 N25  H73  H71  H72
CONECT      N38    3 C23  H75  H74
CONECT      C39    4 C28  C41  C42  C44
CONECT      F40    1 C20
CONECT      C41    3 C39  O45  O46
CONECT      C42    4 C39  C43  H76  H77
CONECT      C43    4 C42  C44  H79  H78
CONECT      C44    4 C39  C43  H80  H81
CONECT      O45    2 C41  H82
CONECT      O46    1 C41
CONECT      H62    1 C18
CONECT      H61    1 C15
CONECT      H63    1 C19
CONECT      H64    1 C21
CONECT      H58    1 C11
CONECT      H57    1 C11
CONECT      H59    1 C11
CONECT      H47    1 C1
CONECT      H48    1 C2
CONECT      H49    1 C2
CONECT      H50    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C7
CONECT      H54    1 C9
CONECT      H53    1 C9
CONECT      H55    1 C9
CONECT      H56    1 C10
CONECT      H60    1 N12
CONECT      H66    1 C26
CONECT      H65    1 C26
CONECT      H67    1 C29
CONECT      H68    1 C30
CONECT      H69    1 C32
CONECT      H70    1 N33
CONECT      H73    1 C37
CONECT      H71    1 C37
CONECT      H72    1 C37
CONECT      H75    1 N38
CONECT      H74    1 N38
CONECT      H76    1 C42
CONECT      H77    1 C42
CONECT      H79    1 C43
CONECT      H78    1 C43
CONECT      H80    1 C44
CONECT      H81    1 C44
CONECT      H82    1 O45
END   
HET    70D             82
HETNAM     70D 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]
HETNAM   2 70D -4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo
HETNAM   3 70D [14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7
HETNAM   4 70D -yl]cyclobutane-1-carboxylic acid
FORMUL      70D    C35 H36 F1 N5 O5

RESIDUE   70E    132
CONECT      CAN    3 CAP  OAM  OAO
CONECT      CAP    4 CAN  CAQ  CBE  H1
CONECT      CAQ    4 CAP  CAR  H2   H3
CONECT      CAR    4 CAQ  CAS  H4   H5
CONECT      CAS    4 CAR  CAT  H6   H7
CONECT      CAT    4 CAS  CAU  H8   H9
CONECT      CAU    4 CAT  CAV  H10  H11
CONECT      CAV    4 CAU  CAW  H12  H13
CONECT      CAW    4 CAV  CAX  H14  H15
CONECT      CAX    4 CAW  CAY  H16  H17
CONECT      CAY    4 CAX  CAZ  H18  H19
CONECT      CAZ    4 CAY  CBA  H20  H21
CONECT      CBA    4 CAZ  CBB  H22  H23
CONECT      CBB    4 CBA  CBC  H24  H25
CONECT      CBC    4 CBB  CBD  H26  H27
CONECT      CBD    4 CBC  H28  H29  H30
CONECT      CBE    4 CAP  CBG  OBF  H31
CONECT      CBG    4 CBE  CBH  H32  H33
CONECT      CBH    4 CBG  CBI  H34  H35
CONECT      CBI    4 CBH  CBJ  H36  H37
CONECT      CBJ    4 CBI  CBK  H38  H39
CONECT      CBK    4 CBJ  CBL  H40  H41
CONECT      CBL    4 CBK  CBM  H42  H43
CONECT      CBM    4 CBL  CBN  H44  H45
CONECT      CBN    4 CBM  CBO  H46  H47
CONECT      CBO    4 CBN  CBP  H48  H49
CONECT      CBP    4 CBO  CBQ  H50  H51
CONECT      CBQ    4 CBP  CBR  H52  H53
CONECT      CBR    4 CBQ  CBS  H54  H55
CONECT      CBS    4 CBR  CBT  H56  H57
CONECT      CBT    4 CBS  CBU  H58  H59
CONECT      CBU    4 CBT  CBV  H60  H61
CONECT      CBV    4 CBU  CBW  H62  H63
CONECT      CBW    4 CBV  CBX  H64  H65
CONECT      CBX    4 CBW  CBY  H66  H67
CONECT      CBY    4 CBX  H68  H69  H70
CONECT      OAM    1 CAN
CONECT      OAO    2 CAN  CAG
CONECT      CAG    4 OAO  C5   H71  H72
CONECT      OBF    2 CBE  H73
CONECT      C1     4 O1   C2   O5   H74
CONECT      O1     2 C1   H75
CONECT      C2     4 C1   O2   C3   H76
CONECT      O2     2 C2   H77
CONECT      C3     4 C2   O3   C4   H78
CONECT      O3     2 C3   H79
CONECT      C4     4 C3   O4   C5   H80
CONECT      O4     2 C4   H81
CONECT      C5     4 CAG  C4   O5   H82
CONECT      O5     2 C1   C5
CONECT      H1     1 CAP
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAZ
CONECT      H21    1 CAZ
CONECT      H22    1 CBA
CONECT      H23    1 CBA
CONECT      H24    1 CBB
CONECT      H25    1 CBB
CONECT      H26    1 CBC
CONECT      H27    1 CBC
CONECT      H28    1 CBD
CONECT      H29    1 CBD
CONECT      H30    1 CBD
CONECT      H31    1 CBE
CONECT      H32    1 CBG
CONECT      H33    1 CBG
CONECT      H34    1 CBH
CONECT      H35    1 CBH
CONECT      H36    1 CBI
CONECT      H37    1 CBI
CONECT      H38    1 CBJ
CONECT      H39    1 CBJ
CONECT      H40    1 CBK
CONECT      H41    1 CBK
CONECT      H42    1 CBL
CONECT      H43    1 CBL
CONECT      H44    1 CBM
CONECT      H45    1 CBM
CONECT      H46    1 CBN
CONECT      H47    1 CBN
CONECT      H48    1 CBO
CONECT      H49    1 CBO
CONECT      H50    1 CBP
CONECT      H51    1 CBP
CONECT      H52    1 CBQ
CONECT      H53    1 CBQ
CONECT      H54    1 CBR
CONECT      H55    1 CBR
CONECT      H56    1 CBS
CONECT      H57    1 CBS
CONECT      H58    1 CBT
CONECT      H59    1 CBT
CONECT      H60    1 CBU
CONECT      H61    1 CBU
CONECT      H62    1 CBV
CONECT      H63    1 CBV
CONECT      H64    1 CBW
CONECT      H65    1 CBW
CONECT      H66    1 CBX
CONECT      H67    1 CBX
CONECT      H68    1 CBY
CONECT      H69    1 CBY
CONECT      H70    1 CBY
CONECT      H71    1 CAG
CONECT      H72    1 CAG
CONECT      H73    1 OBF
CONECT      H74    1 C1
CONECT      H75    1 O1
CONECT      H76    1 C2
CONECT      H77    1 O2
CONECT      H78    1 C3
CONECT      H79    1 O3
CONECT      H80    1 C4
CONECT      H81    1 O4
CONECT      H82    1 C5
END   
HET    70E            132
HETSYN     70E C36  	GLUCOSE MONOMYCOLATE; C36 GMM
HETNAM     70E 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-
HETNAM   2 70E idopyranose
FORMUL      70E    C42 H82 O8

RESIDUE   70G     34
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    3 C10  O12  O13
CONECT      C14    3 C15  C04  H3
CONECT      C15    3 C14  C16  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C16
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C14  C03  C05
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C03  C07  C09  H14
CONECT      C09    4 C10  C08  H15  H16
CONECT      O12    2 C11  H17
CONECT      O13    1 C11
CONECT      C16    3 C15  C02  H18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 O12
CONECT      H18    1 C16
END   
HET    70G             34
HETNAM     70G 3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]prop
HETNAM   2 70G anoic acid
FORMUL      70G    C14 H18 O2

RESIDUE   70H     31
CONECT      C10    3 C11  C09  H1
CONECT      C11    4 C10  C12  H2   H3
CONECT      C12    3 C11  O13  O14
CONECT      C15    3 C04  C16  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C17
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C15  C03  C05
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C10  C08  H11
CONECT      O13    2 C12  H12
CONECT      O14    1 C12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C02  C16  H14
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C09
CONECT      H12    1 O13
CONECT      H13    1 C16
CONECT      H14    1 C17
END   
HET    70H             31
HETNAM     70H (3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
FORMUL      70H    C15 H14 O2

RESIDUE   70I     73
CONECT      C2     4 C3   C5   F1   H1
CONECT      C3     4 C2   N4   H2   H3
CONECT      C5     4 C2   N4   H4   H5
CONECT      C6     4 C7   N4   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C12    4 N11  C13  H12  H13
CONECT      C15    4 C16  N14  H14  H15
CONECT      C16    4 C15  N11  H16  H17
CONECT      C17    3 N22  N14  N18
CONECT      C19    3 N18  C20  C26
CONECT      C21    3 N22  C20  H18
CONECT      N22    2 C17  C21
CONECT      C24    3 N23  N25  H19
CONECT      C30    3 C32  C29 CL31
CONECT      C32    3 C30  O33  C43
CONECT      C34    3 C35  O33  C42
CONECT      C35    3 C34  C36  H20
CONECT      C36    3 C35  N37  H21
CONECT      C39    3 N38  N40  H22
CONECT      F1     1 C2
CONECT      N4     3 C3   C5   C6
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C12  C16  C9
CONECT      C13    4 C12  N14  H24  H25
CONECT      N14    3 C15  C17  C13
CONECT      N18    2 C17  C19
CONECT      C20    3 C19  C21  N23
CONECT      N23    2 C24  C20
CONECT      N25    2 C24  C26
CONECT      C26    3 C19  N25  N27
CONECT      N27    3 C26  C28  H26
CONECT      C28    3 N27  C29  C45
CONECT      C29    3 C30  C28  H27
CONECT     CL31    1 C30
CONECT      O33    2 C32  C34
CONECT      N37    3 C36  N38  C41
CONECT      N38    2 C39  N37
CONECT      N40    2 C39  C41
CONECT      C41    3 N37  N40  C42
CONECT      C42    3 C34  C41  H28
CONECT      C43    3 C32 CL44  C45
CONECT     CL44    1 C43
CONECT      C45    3 C28  C43  H29
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C39
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 N27
CONECT      H27    1 C29
CONECT      H28    1 C42
CONECT      H29    1 C45
END   
HET    70I             73
HETNAM     70I 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]p
HETNAM   2 70I yridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-
HETNAM   3 70I yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-
HETNAM   4 70I one
FORMUL      70I    C29 H28 Cl2 F N11 O2

RESIDUE   70J     51
CONECT      C1     4 C2   C3   N    C
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C1   C2   H5   H6
CONECT      C7     3 C8   N2   C6
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C4   H10
CONECT      C10    3 C8   N1   O2
CONECT      C11    3 O3   N2   N1
CONECT      C12    4 C13  N2   H11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C19    4 N1   H20  H19  H18
CONECT      O3     1 C11
CONECT      N2     3 C7   C11  C12
CONECT      C18    3 C13  C17  H17
CONECT      C17    3 C16  C18  H16
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H8
CONECT      N1     3 C10  C11  C19
CONECT      O2     1 C10
CONECT      C4     3 C9   C5   S
CONECT      S      4 C4   O    O1   N
CONECT      O      2 S    H21
CONECT      O1     2 S    H22
CONECT      N      3 C1   S    H7
CONECT      C      4 C1   H1   H2   H
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H20    1 C19
CONECT      H19    1 C19
CONECT      H18    1 C19
CONECT      H17    1 C18
CONECT      H16    1 C17
CONECT      H9     1 C6
CONECT      H8     1 C5
CONECT      H21    1 O
CONECT      H22    1 O1
CONECT      H7     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
END   
HET    70J             51
HETNAM     70J 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-
HETNAM   2 70J $l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione
FORMUL      70J    C20 H23 N3 O4 S1

RESIDUE   70K     63
CONECT      C1     3 N2   O3   C4
CONECT      C7     3 C4   C6   O8
CONECT      C9     3 C10  C6   N13
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  C14  N12
CONECT      C14    3 C11  O15  N30
CONECT      C16    3 C21  N2   C17
CONECT      C19    3 C21  C18  H1
CONECT      C20    3 C17  C18  H2
CONECT      C21    3 C16  C19  H3
CONECT      C22    4 N2   H4   H5   H6
CONECT      N23    3 C24  C18  C28
CONECT      C24    4 N23  C25  H7   H8
CONECT      C27    4 O26  C28  H9   H10
CONECT      C31    4 C32  N30  H11  H12
CONECT      C32    4 C31  C33  H13  H14
CONECT      C33    4 C32  C34  H15  H16
CONECT      C34    4 C33  C29  H17  H18
CONECT      N2     3 C1   C16  C22
CONECT      O3     1 C1
CONECT      C4     3 C1   C7   C5
CONECT      C5     3 C10  C4   H19
CONECT      C6     3 C7   C9   H20
CONECT      O8     2 C7   H21
CONECT      N12    3 C11  N13  H22
CONECT      N13    2 C9   N12
CONECT      O15    1 C14
CONECT      C17    3 C16  C20  H23
CONECT      C18    3 C19  C20  N23
CONECT      C25    4 C24  O26  H24  H25
CONECT      O26    2 C27  C25
CONECT      C28    4 N23  C27  H26  H27
CONECT      C29    4 C34  N30  H28  H29
CONECT      N30    3 C14  C31  C29
CONECT      H1     1 C19
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 O8
CONECT      H22    1 N12
CONECT      H23    1 C17
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
END   
HET    70K             63
HETNAM     70K 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carbo
HETNAM   2 70K xylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
FORMUL      70K    C25 H29 N5 O4

RESIDUE   70L     56
CONECT      C1     3 C7   C5   C6
CONECT      C2     3 O4   N3   C5
CONECT      O4     1 C2
CONECT      C7     3 C1   C11  H1
CONECT      C9     3 C12  C6   H2
CONECT      C11    3 C7   C12  C28
CONECT      C12    3 C9   C11  H3
CONECT      C13    3 N8   N10  N14
CONECT      C15    4 N3   C18  H4   H5
CONECT      C16    4 N3   C17  H6   H7
CONECT      C19    3 C20  C18  H8
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C17  H11
CONECT      C27    4 C26  H12  H13  H14
CONECT      C30    4 C31  C28  H15  H16
CONECT      C31    4 C30  C29  H17  H18
CONECT      N3     3 C2   C15  C16
CONECT      C5     3 C1   C2   N8
CONECT      C6     3 C1   C9   N10
CONECT      N8     2 C13  C5
CONECT      N10    2 C13  C6
CONECT      N14    3 C13  H19  H20
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 C15  C19  C17
CONECT      C23    3 N24  O25  C28
CONECT      N24    3 C23  C26  H21
CONECT      O25    1 C23
CONECT      C26    4 C27  N24  H22  H23
CONECT      C28    4 C11  C30  C23  C29
CONECT      C29    4 C31  C28  H24  H25
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 N14
CONECT      H20    1 N14
CONECT      H21    1 N24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    70L             56
HETNAM     70L 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazo
HETNAM   2 70L lin-6-yl]-cyclobutanecarboxylic acid ethylamide
FORMUL      70L    C24 H25 N5 O2

RESIDUE   70M     55
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C7     3 C3   N5   H1
CONECT      C8     4 C3   C11  H2   H3
CONECT      C9     3 C10  C12  C4
CONECT      C10    3 C9   C6   O13
CONECT      C11    4 C8   C14  H4   H5
CONECT      C12    2 C9   N15
CONECT      C14    4 C11  C16  H6   H7
CONECT      C16    4 C14  N17  H8   H9
CONECT      C19    4 C21  N17  H10  H11
CONECT      C20    4 C18  N22  H12  H13
CONECT      C21    4 C19  N22  H14  H15
CONECT      C24    3 C23  C26  H16
CONECT      C27    3 C25  C28  H17
CONECT      C4     3 C1   C9   H18
CONECT      N5     3 C2   C7   H19
CONECT      C6     3 C2   C10  H20
CONECT      O13    2 C10  H21
CONECT      N15    1 C12
CONECT      N17    3 C16  C19  C18
CONECT      C18    4 C20  N17  H23  H24
CONECT      N22    3 C20  C21  C23
CONECT      C23    3 C24  N22  C25
CONECT      C25    3 C27  C23  H25
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C27  C26  C29
CONECT      C29    2 C28  N30
CONECT      N30    1 C29
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C27
CONECT      H18    1 C4
CONECT      H19    1 N5
CONECT      H20    1 C6
CONECT      H21    1 O13
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    70M             55
HETNAM     70M 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl
HETNAM   2 70M -1~{H}-indole-5-carbonitrile
FORMUL      70M    C24 H25 N5 O1

RESIDUE   70N     66
CONECT      C2     3 C3   C30  C26
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H1
CONECT      C8     3 C3   C7   S9
CONECT      C14    4 C15  N1   H2   H3
CONECT      C15    4 C14  N16  H4   H5
CONECT      C19    4 N16  H6   H7   H8
CONECT      C20    3 C24  C25  C26
CONECT      C21    3 C24  N22  O23
CONECT      C24    3 C20  C21  N27
CONECT      N29    2 C31  C25
CONECT      C30    3 C2   C28  H9
CONECT      C31    3 N29  N27  N32
CONECT      C33    4 N22  C36  H10  H11
CONECT      C34    4 C35  N22  H12  H13
CONECT      C35    3 C34  C36  C40
CONECT      N1     3 C14  S9   C18
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   F12
CONECT      C6     3 C7   C5   F13
CONECT      S9     4 C8   N1   O10  O11
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      F12    1 C5
CONECT      F13    1 C6
CONECT      N16    3 C15  C19  C17
CONECT      C17    4 N16  C18  H16  H17
CONECT      C18    4 N1   C17  H18  H19
CONECT      N22    3 C21  C33  C34
CONECT      O23    1 C21
CONECT      C25    3 C20  N29  C28
CONECT      C26    3 C2   C20  H20
CONECT      N27    2 C24  C31
CONECT      C28    3 C30  C25  H21
CONECT      N32    3 C31  H22  H23
CONECT      C36    3 C33  C35  C37
CONECT      C37    3 C36  C38  H24
CONECT      C38    3 C37  C39  H25
CONECT      C39    3 C38  C40  H26
CONECT      C40    3 C35  C39  H27
CONECT      H1     1 C7
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C30
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C4
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 N32
CONECT      H23    1 N32
CONECT      H24    1 C37
CONECT      H25    1 C38
CONECT      H26    1 C39
CONECT      H27    1 C40
END   
HET    70N             66
HETNAM     70N [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-
HETNAM   2 70N yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindo
HETNAM   3 70N l-2-yl)methanone
FORMUL      70N    C28 H26 F2 N6 O3 S1

RESIDUE   70O     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N8
CONECT      C3     3 C2   C4   H2
CONECT      C7     4 C5   C25  C29  H3
CONECT      C9     4 N8   H4   H5   H6
CONECT      C10    3 C12  N8   O11
CONECT      C12    3 C10  C13  C15
CONECT      C13    3 C12  C18  H7
CONECT      C14    3 C15  C17  H8
CONECT      C15    3 C12  C14  O16
CONECT      C19    3 C22  C18  N20
CONECT      C22    4 C19  C23  H9   H10
CONECT      C24    4 C31  C32  C33  C23
CONECT      C30    4 N27  H11  H12  H13
CONECT      C31    4 C24  H14  H15  H16
CONECT      C32    4 C24  H17  H18  H19
CONECT      C33    4 C24  H20  H21  H22
CONECT      C4     3 C3   C5   H23
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H24
CONECT      N8     3 C2   C9   C10
CONECT      O11    1 C10
CONECT      O16    2 C15  H25
CONECT      C17    3 C14  C18  N21
CONECT      C18    3 C13  C19  C17
CONECT      N20    3 C19  N21  H26
CONECT      N21    2 C17  N20
CONECT      C23    4 C22  C24  H27  H28
CONECT      C25    4 C7   C26  H29  H30
CONECT      C26    4 C25  N27  H31  H32
CONECT      N27    3 C30  C26  C28
CONECT      C28    4 N27  C29  H34  H35
CONECT      C29    4 C7   C28  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C4
CONECT      H24    1 C6
CONECT      H25    1 O16
CONECT      H26    1 N20
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C29
END   
HET    70O             69
HETNAM     70O 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpipe
HETNAM   2 70O ridin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxam
HETNAM   3 70O ide
FORMUL      70O    C27 H36 N4 O2

RESIDUE   70P     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      O1     2 C13  C14
CONECT      O2     1 C14
CONECT      C11    3 N2   C10  H4
CONECT      C12    4 C13  C15  N4   H5
CONECT      C13    4 O1   C12  H6   H7
CONECT      C14    3 O1   O2   N4
CONECT      C15    4 C12  C16  C17  H8
CONECT      C16    4 C15  H9   H10  H11
CONECT      C17    4 C15  H12  H13  H14
CONECT      C18    4 C7   H15  H16  H17
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H19
CONECT      C7     4 C18  C5   N1   H20
CONECT      N1     3 C7   C8   H21
CONECT      N2     2 C11  C8
CONECT      C8     3 N1   N2   N3
CONECT      N3     2 C8   C9
CONECT      C9     3 N3   C10  N4
CONECT      C10    3 C11  C9   H22
CONECT      N4     3 C12  C14  C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C4
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 N1
CONECT      H22    1 C10
END   
HET    70P             46
HETNAM     70P (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-
HETNAM   2 70P (propan-2-yl)-1,3-oxazolidin-2-one
FORMUL      70P    C18 H22 N4 O2

RESIDUE   70Q     55
CONECT      C1     3 C3   N1   C4
CONECT      C2     3 O3   N2   C5
CONECT      C3     3 C1   N3   O4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C2
CONECT      C11    3 C20  C4   H1
CONECT      C12    3 C21  C5   H2
CONECT      C13    3 C14  C6   H3
CONECT      C14    3 C13  C17  H4
CONECT      C15    4 N4   H5   H6   H7
CONECT      C16    4 N4   H8   H9   H10
CONECT      C17    3 C14  C9   H11
CONECT      C18    3 C23  C10  H12
CONECT      C19    3 C22  C10  H13
CONECT      C20    3 C11  C21  H14
CONECT      C21    3 C12  C20  H15
CONECT      C22    3 C19  C24  H16
CONECT      C23    3 C18  C24  H17
CONECT      C24    3 C22  C23  H18
CONECT      N1     2 C1   N2
CONECT      S1     4 O1   O2   C6   N4
CONECT      N2     3 C2   N1   C8
CONECT      C4     3 C1   C11  C5
CONECT      C5     3 C2   C12  C4
CONECT      C6     3 C13  S1   C7
CONECT      N3     3 C3   C9   H19
CONECT      N4     3 C15  C16  S1
CONECT      C7     3 C6   C9   H20
CONECT      C8     4 N2   C10  H21  H22
CONECT      C9     3 C17  N3   C7
CONECT      O4     1 C3
CONECT      C10    3 C18  C19  C8
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 N3
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
END   
HET    70Q             55
HETNAM     70Q 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihy
HETNAM   2 70Q drophthalazine-1-carboxamide
FORMUL      70Q    C24 H22 N4 O4 S1

RESIDUE   70R     94
CONECT      N1     2 C8   N2
CONECT      N3     2 C15  C16
CONECT      C4     3 O1   C3   C11
CONECT      C5     4 C6   O1   H1   H2
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 N1   C7   H4
CONECT      C10    4 C9   F1   F2   F3
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 N3   O2   C18
CONECT      C17    3 S1   N4   C18
CONECT      C20    3 C21  S1   C19
CONECT      C21    3 C20  C22  O3
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 O3   C23  F4
CONECT      C26    3 C28  C25  C27
CONECT      C28    3 C26  C29  CL1
CONECT      C1     4 C2   O2   C39  H7
CONECT      O1     2 C4   C5
CONECT      S1     2 C17  C20
CONECT      C2     4 C1   C3   H8   H9
CONECT      N2     3 N1   C6   C9
CONECT      O2     2 C15  C1
CONECT      C3     3 C4   C2   C14
CONECT      O3     2 C21  C24
CONECT      N4     2 C17  C16
CONECT      O4     2 C29  C30
CONECT      N5     3 C31  C32  C36
CONECT      O5     2 C39  H11
CONECT      N6     3 C33  C34  C35
CONECT      O6     1 C39
CONECT      C9     4 C10  N2   H13  H14
CONECT      C11    3 C4   C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C3   H17
CONECT      C16    3 N3   N4   H18
CONECT      C18    3 C15  C17  C19
CONECT      C19    3 C20  C18  C25
CONECT      C23    3 C22  C24  H19
CONECT      C25    3 C26  C19  C38
CONECT      C27    4 C26  H20  H21  H22
CONECT      C29    3 C28  O4   C37
CONECT      C30    4 O4   C31  H23  H24
CONECT      C31    4 N5   C30  H25  H26
CONECT      C32    4 N5   C33  H27  H28
CONECT      C33    4 N6   C32  H29  H30
CONECT      C34    4 N6   H31  H32  H33
CONECT      C35    4 N6   C36  H34  H35
CONECT      C36    4 N5   C35  H36  H37
CONECT      C37    3 C29  C38  H38
CONECT      C38    3 C25  C37  H39
CONECT      C39    3 C1   O5   O6
CONECT      CL1    1 C28
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      F3     1 C10
CONECT      F4     1 C24
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H11    1 O5
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C23
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 C37
CONECT      H39    1 C38
END   
HET    70R             94
HETNAM     70R (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpipera
HETNAM   2 70R zin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno
HETNAM   3 70R [2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluorany
HETNAM   4 70R l)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid
FORMUL      70R    C39 H37 Cl1 F4 N6 O6 S1

RESIDUE   70S     17
CONECT      N16    3 C2   H1   H2
CONECT      C2     3 N16  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  C5
CONECT      C14    3 C4   N13  H4
CONECT      N13    3 C14  N12  H5
CONECT      N12    2 N13  C5
CONECT      C5     3 C4   N12  C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H7
CONECT      H1     1 N16
CONECT      H2     1 N16
CONECT      H3     1 C3
CONECT      H4     1 C14
CONECT      H5     1 N13
CONECT      H6     1 C6
CONECT      H7     1 C1
END   
HET    70S             17
HETNAM     70S 2H-indazol-5-amine
FORMUL      70S    C7 H7 N3

RESIDUE   70T     21
CONECT      C6     3 C5   C2   H1
CONECT      C5     3 C6   C4   C10
CONECT      C4     3 C5   C7   N3
CONECT      C2     3 C6   C1   N3
CONECT      C7     3 C4   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      N3     3 C4   C2   H8
CONECT      N11    3 C9   O12  O13
CONECT      O12    1 N11
CONECT      O13    1 N11
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N3
END   
HET    70T             21
HETNAM     70T 2-methyl-5-nitro-1H-indole
FORMUL      70T    C9 H8 N2 O2

RESIDUE   70U     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C5M    4 C5   C8   H71  H72
CONECT      C8     3 C5M  O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   C9
CONECT      C9     4 O9   H91  H92  H93
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H1'    1 C1'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    70U             43
HETNAM     70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHA
HETNAM   2 70U TE
FORMUL      70U    C12 H17 N2 O10 P1 S1

RESIDUE   70V     19
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C7   H4
CONECT      C3     3 C2   C4   O8
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     3 C2   C6   O9
CONECT      O8     1 C3
CONECT      O9     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
END   
HET    70V             19
HETNAM     70V 2-methylcyclohexane-1,3-dione
FORMUL      70V    C7 H10 O2

RESIDUE   70W     34
CONECT      C1     4 C2   C3   C4   O5
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   H4   H5   H6
CONECT      C4     4 C1   H7   H8   H9
CONECT      C6     3 O5   O7   N8
CONECT      C9     4 C10  N8   H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  N14  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  N8   H17  H18
CONECT      O5     2 C1   C6
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   C13
CONECT      N14    3 C11  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 N14
CONECT      H20    1 N14
END   
HET    70W             34
HETNAM     70W tert-butyl 4-aminopiperidine-1-carboxylate
FORMUL      70W    C10 H20 N2 O2

RESIDUE   70X     57
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C24  H3
CONECT      C26    3 C27  C25  H4
CONECT      C25    3 C26  C24  H5
CONECT      C24    3 C29  C25  C23
CONECT      C23    4 C24  N22  H6   H7
CONECT      C14    3 C15  C19  C9
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  H11
CONECT      C20    3 C16  O21  N22
CONECT      N1     3 C2   C6   H29
CONECT      C2     4 N1   C3   C10  C11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     3 C3   N5   O8
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N1   N5   N7
CONECT      N7     2 C6   H14
CONECT      O8     1 C4
CONECT      C9     4 C14  N5   H16  H17
CONECT      C10    4 C2   C12  C13  H18
CONECT      C11    4 C2   H19  H20  H21
CONECT      C12    4 C10  H22  H23  H24
CONECT      C13    4 C10  H25  H26  H27
CONECT      O21    1 C20
CONECT      N22    3 C23  C20  H28
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C26
CONECT      H5     1 C25
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 N22
CONECT      H29    1 N1
END   
HET    70X             57
HETNAM     70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2
HETNAM   2 70X -yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
FORMUL      70X    C23 H28 N4 O2

RESIDUE   70Y     61
CONECT      C25    3 C26  C24  H1
CONECT      C26    3 C25  C27  H2
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  C29  H4
CONECT      C31    4 C10  H5   H6   H7
CONECT      C29    3 C28  C24  H8
CONECT      C24    3 C25  C29  C22
CONECT      C23    4 C22  N19  H9   H10
CONECT      C22    4 C24  C23  C21  H11
CONECT      C20    3 N19  C21  O30
CONECT      C4     3 C3   N5   O8
CONECT      C2     4 C3   C11  N1   C10
CONECT      C3     4 C4   C2   H12  H13
CONECT      C11    4 C2   H14  H15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H18
CONECT      C15    3 C16  C14  N19
CONECT      C14    3 C15  C13  H19
CONECT      C12    4 C10  H20  H21  H22
CONECT      N1     3 C2   C6   H23
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N1   N5   N7
CONECT      N7     2 C6   H24
CONECT      O8     1 C4
CONECT      C9     4 N5   C13  H25  H26
CONECT      C10    4 C31  C2   C12  H27
CONECT      C13    3 C14  C9   C18
CONECT      C18    3 C17  C13  H28
CONECT      N19    3 C23  C20  C15
CONECT      C21    4 C22  C20  H29  H30
CONECT      O30    1 C20
CONECT      H1     1 C25
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C31
CONECT      H8     1 C29
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 N1
CONECT      H24    1 N7
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C18
CONECT      H29    1 C21
CONECT      H30    1 C21
END   
HET    70Y             61
HETNAM     70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrro
HETNAM   2 70Y lidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4
HETNAM   3 70Y (1H)-one
FORMUL      70Y    C25 H30 N4 O2

RESIDUE   70Z     65
CONECT      C1     3 N2   O3   C4
CONECT      C7     3 C4   C6   O8
CONECT      C9     3 C10  C6   N13
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  C14  N12
CONECT      C14    3 C11  O15  N24
CONECT      C16    3 C21  N2   C17
CONECT      C19    3 C21  C18  H1
CONECT      C20    3 C17  C18  H2
CONECT      C21    3 C16  C19  H3
CONECT      C22    4 N2   H4   H5   H6
CONECT      N23    3 C18  C25  C29
CONECT      C30    4 C31  N24  H7   H8
CONECT      C31    4 C30  C32  H9   H10
CONECT      C32    4 C31  C34  H11  H12
CONECT      C33    4 N24  H13  H14  H15
CONECT      C34    4 C32  H16  H17  H18
CONECT      N2     3 C1   C16  C22
CONECT      O3     1 C1
CONECT      C4     3 C1   C7   C5
CONECT      C5     3 C10  C4   H19
CONECT      C6     3 C7   C9   H20
CONECT      O8     2 C7   H21
CONECT      N12    3 C11  N13  H22
CONECT      N13    2 C9   N12
CONECT      O15    1 C14
CONECT      C17    3 C16  C20  H23
CONECT      C18    3 C19  C20  N23
CONECT      N24    3 C14  C30  C33
CONECT      C25    4 N23  C26  H24  H25
CONECT      C26    4 C25  O27  H26  H27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H28  H29
CONECT      C29    4 N23  C28  H30  H31
CONECT      H1     1 C19
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C33
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 O8
CONECT      H22    1 N12
CONECT      H23    1 C17
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
END   
HET    70Z             65
HETNAM     70Z ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-y
HETNAM   2 70Z lphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
FORMUL      70Z    C25 H31 N5 O4

RESIDUE   710     57
CONECT      C      3 C1   C3   H
CONECT      C1     3 C    C2   C24
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C2   C4   N
CONECT      N      3 C5   N6   HN
CONECT      N6     2 N    C7
CONECT      C7     3 C4   N6   C8
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C8   C12  HN9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N9   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  N18 H171 H172
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 N18  C22 H231 H232
CONECT      C24    3 C1   C25  N28
CONECT      C25    3 C24  N26  C29
CONECT      N26    2 C25  N27
CONECT      N27    3 N26  N28  H27
CONECT      N28    2 C24  N27
CONECT      C29    4 C25  O   H291 H292
CONECT      O      2 C29  HO
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 N27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HO     1 O
END   
HET    710             57
HETNAM     710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZ
HETNAM   2 710 OL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
FORMUL      710    C24 H25 N7 O1

RESIDUE   711     65
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN2A
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C6   N21 H121 H122
CONECT      N21    3 C12  C21  C28
CONECT      C21    3 N21  C22  N22
CONECT      C22    4 C21 H221 H222 H223
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 N21  C23  C27
CONECT      O      2 C26  C31
CONECT      C31    4 O    C32  C35  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N31 H331 H332
CONECT      N31    3 C33  C34  C36
CONECT      C34    4 N31  C35 H341 H342
CONECT      C35    4 C31  C34 H351 H352
CONECT      C36    3 N31  N32  C37
CONECT      N32    2 C36 HN32
CONECT      C37    4 C36 H371 H372 H373
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN32    1 N32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    711             65
HETSYN     711 ZK-806711
HETNAM     711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BE
HETNAM   2 711 NZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      711    C27 H31 N6 O1 1+

RESIDUE   712     70
CONECT      C      4 N    C1   C3   C4
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 C    O    O2
CONECT      O      2 C1   C33
CONECT      O2     1 C1
CONECT      C3     4 C   H31A  H32  H33
CONECT      C4     4 C    C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 C5   C8   H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  N17
CONECT      N17    3 C16  S    C24
CONECT      C18    3 C12  N19  O20
CONECT      N19    3 C18  C25 HN19
CONECT      O20    1 C18
CONECT      S      4 N17  C21  O22  O23
CONECT      C21    4 S   H211 H212 H213
CONECT      O22    1 S
CONECT      O23    1 S
CONECT      C24    4 N17 H241 H242 H243
CONECT      C25    4 N19  C26  C32  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C30  H27
CONECT      C28    3 C29  C30  F
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C27  C28  H30
CONECT      C31    3 C26  C29  H31
CONECT      C32    4 C25 H321 H322 H323
CONECT      F      1 C28
CONECT      C33    4 O    C14 H331 H332
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    712             70
HETNAM     712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[ME
HETNAM   2 712 THYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLA
HETNAM   3 712 LANINATE
FORMUL      712    C28 H32 F1 N3 O5 S1

RESIDUE   713     45
CONECT      CL1    1 C17
CONECT      C17    3 CL1  C19  C16
CONECT      C19    3 C17  C20  H1
CONECT      C20    3 C19  F21  C22
CONECT      F21    1 C20
CONECT      C22    3 C20  C23  H2
CONECT      C23    3 C22  C16  H3
CONECT      C16    3 C17  C23  C15
CONECT      C15    4 C16  N14  H4   H5
CONECT      N14    3 C15  C13  H6
CONECT      C13    3 N14  O24  C12
CONECT      O24    1 C13
CONECT      C12    3 C13  C25  C11
CONECT      C25    3 C12  C26  H7
CONECT      C26    3 C25  C9   H8
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C26  C10  C8
CONECT      C8     4 C9   N4   H11  H12
CONECT      N4     3 C8   N3   C5
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   C1   C7
CONECT      C1     4 C2   H13  H14  H15
CONECT      C7     3 C2   C5   H16
CONECT      C5     3 N4   C7   C6
CONECT      C6     4 C5   H17  H18  H19
CONECT      H1     1 C19
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 N14
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C7
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C6
END   
HET    713             45
HETNAM     713 N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol
HETNAM   2 713 -1-yl)methyl]benzamide
FORMUL      713    C20 H19 Cl1 F1 N3 O1

RESIDUE   714     53
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O3   O2   C1
CONECT      O3     2 P1   HO3
CONECT      O2     1 P1
CONECT      C1     4 P1   P2   C2   H1
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C7   C3
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C7   C5   O7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 N1   C4   H3
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      H1     1 C1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    714             53
HETNAM     714 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium
FORMUL      714    C15 H28 N1 O7 P2 1+

RESIDUE   715     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F46
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C29
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C39
CONECT      C28    3 N27  C29  N41
CONECT      C29    4 N19  C28 H291 H292
CONECT      C39    3 N27  N40  C42
CONECT      N40    2 C39  N41
CONECT      N41    2 C28  N40
CONECT      C42    4 C39  F43  F44  F45
CONECT      F43    1 C42
CONECT      F44    1 C42
CONECT      F45    1 C42
CONECT      F46    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    715             43
HETSYN     715 Sitagliptin
HETNAM     715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI
HETNAM   2 715 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)
HETNAM   3 715 BUTAN-2-A MINE
FORMUL      715    C16 H15 F6 N5 O1

RESIDUE   716     61
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N2   C3   HY
CONECT      CZ     3 CX   N10  S13
CONECT      OX     1 CX
CONECT      N2     3 CY   C16  HN2
CONECT      C3     4 CY   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   N9
CONECT      N8     3 C7  HN81 HN82
CONECT      N9     2 C7   HN9
CONECT      N10    2 CZ   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 CZ   C12
CONECT      N14    3 C15  C21  H14
CONECT      C15    4 N14  C16  C18  H15
CONECT      C16    3 N2   C15  O17
CONECT      O17    1 C16
CONECT      C18    4 C15  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 N14  C22  O23
CONECT      C22    3 C21  O24  C25
CONECT      O23    1 C21
CONECT      O24    1 C22
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL31
CONECT      C30    3 C25  C29  H30
CONECT     CL31    1 C29
CONECT      HY     1 CY
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    716             61
HETNAM     716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUAN
HETNAM   2 716 IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMID
HETNAM   3 716 E
FORMUL      716    C22 H27 Cl1 N6 O4 S1

RESIDUE   717     16
CONECT      C1     3 N2   C5   C9
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   S8
CONECT      N4     3 C3   C5   C6
CONECT      C5     3 C1   N4   H5
CONECT      C6     3 N4   C7   H6
CONECT      C7     3 C6   S8   H7
CONECT      S8     2 C3   C7
CONECT      C9     4 C1   O10  H9   H9A
CONECT      O10    2 C9  HO10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO10    1 O10
END   
HET    717             16
HETNAM     717 imidazo[2,1-b][1,3]thiazol-6-ylmethanol
FORMUL      717    C6 H6 N2 O1 S1

RESIDUE   718     22
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C8   C3   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C10    3 C4   C9   O11
CONECT      C9     4 C8   C10  H7   H8
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H10
CONECT      O11    1 C10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C2
CONECT      H10    1 O1
END   
HET    718             22
HETNAM     718 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one
FORMUL      718    C10 H10 O2

RESIDUE   719     68
CONECT      N1     3 C2   C3   C8
CONECT      C2     4 N1   C6   O9   H2
CONECT      C3     3 N1   C4   N15
CONECT      C4     3 C3   N5   C19
CONECT      N5     2 C4   C8
CONECT      C6     4 C2   C10  O25  H6
CONECT      C7     3 C11  C12  C14
CONECT      C8     3 N1   N5   H8
CONECT      O9     2 C2   C13
CONECT      C10    4 C6   C13  O30  H10
CONECT      C11    3 C7   C17  O31
CONECT      C12    3 C7   C16  H12
CONECT      C13    4 O9   C10  C23  H13
CONECT      C14    3 C7   O24  N26
CONECT      N15    2 C3   C21
CONECT      C16    3 C12  C18  C22
CONECT      C17    3 C11  C18  O32
CONECT      C18    3 C16  C17  H18
CONECT      C19    3 C4   N20  N38
CONECT      N20    2 C19  C21
CONECT      C21    3 N15  N20  H21
CONECT      C22    3 C16  C28  C29
CONECT      C23    3 C13  C27  H23
CONECT      O24    1 C14
CONECT      O25    2 C6  HO25
CONECT      N26    3 C14  C37 HN26
CONECT      C27    3 C23  C37  H27
CONECT      C28    3 C22  C34  H28
CONECT      C29    3 C22  C35  H29
CONECT      O30    2 C10 HO30
CONECT      O31    2 C11 HO31
CONECT      O32    2 C17 HO32
CONECT      C33    3 C34  C35  F36
CONECT      C34    3 C28  C33  H34
CONECT      C35    3 C29  C33  H35
CONECT      F36    1 C33
CONECT      C37    4 N26  C27  H37 H37A
CONECT      N38    3 C19  C39 HN38
CONECT      C39    4 N38  CA   H39 H39A
CONECT      CA     4 C39  OB   HA   HAA
CONECT      OB     2 CA   HOB
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HOB    1 OB
END   
HET    719             68
HETNAM     719 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyet
HETNAM   2 719 hylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluor
HETNAM   3 719 ophenyl)-2,3-dihydroxy-benzamide
FORMUL      719    C27 H27 F1 N6 O7

RESIDUE   71A     12
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   N3   H2
CONECT      C6     3 C5   C1   H3
CONECT      C2     3 N3   C1   H4
CONECT      N3     2 C4   C2
CONECT      O1     2 C1   H5
CONECT      C1     3 C6   C2   O1
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 O1
END   
HET    71A             12
HETNAM     71A pyridin-3-ol
FORMUL      71A    C5 H5 N1 O1

RESIDUE   71B     18
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   F8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   H6
CONECT      F8     1 C3
CONECT      N9     3 C5   H7   H8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N9
CONECT      H8     1 N9
END   
HET    71B             18
HETNAM     71B 3-fluoro-4-methoxyaniline
FORMUL      71B    C7 H8 F1 N1 O1

RESIDUE   71C     69
CONECT      C10    3 C11  C06  C16
CONECT      C11    3 C10  C12  H1
CONECT      C19    4 C20  N18  H2   H3
CONECT      C20    3 C19  C32  C21
CONECT      C26    3 C31  O25  C27
CONECT      C28    3 C27  C29  H4
CONECT      C31    3 C26  C30  H5
CONECT      C32    3 C20  C24  H6
CONECT      C33    4 C34  N18  C42  H24
CONECT      C34    4 C33  C35  H7   H25
CONECT      C35    4 C34  C36  H8   H26
CONECT      C36    4 C35  C37  H9   H27
CONECT      O01    2 C02  H10
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C12
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H12
CONECT      O09    1 C07
CONECT      C12    3 C11  C04  C13
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H13
CONECT      C16    3 C10  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C19  C33  C16
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C32  C23  O25
CONECT      O25    2 C26  C24
CONECT      C27    3 C26  C28  H17
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C31  C29  H19
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H20
CONECT      C39    3 C38  C40  H21
CONECT      C40    3 C39  C41  H22
CONECT      C41    3 C40  C42  H23
CONECT      C42    3 C33  C37  C41
CONECT      H1     1 C11
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C28
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C34
CONECT      H8     1 C35
CONECT      H9     1 C36
CONECT      H10    1 O01
CONECT      H11    1 C05
CONECT      H12    1 O08
CONECT      H13    1 O15
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C38
CONECT      H21    1 C39
CONECT      H22    1 C40
CONECT      H23    1 C41
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C36
END   
HET    71C             69
HETSYN     71C antagonist A-317491
HETNAM     71C 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronap
HETNAM   2 71C hthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
FORMUL      71C    C33 H27 N1 O8

RESIDUE   71D     56
CONECT      C1     3 N2   N1   H1
CONECT      C2     3 C3   N5   N2
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C13    4 C14  C15  C12  H3
CONECT      C14    2 C13  N3
CONECT      C15    3 C13  O    N4
CONECT      C16    4 C17  C18  N4   H4
CONECT      C17    4 C16  H5   H6   H7
CONECT      C18    4 C16  H8   H9   H10
CONECT      C19    4 C20  N5   H11  H12
CONECT      C20    4 C19  O1   H13  H14
CONECT      O      1 C15
CONECT      N4     3 C15  C16  H15
CONECT      N3     1 C14
CONECT      C12    4 C13  C11  H16  H17
CONECT      C11    3 C4   C12  N5
CONECT      N5     3 C2   C19  C11
CONECT      O1     2 C20  C21
CONECT      C21    4 O1   H18  H19  H20
CONECT      N2     2 C1   C2
CONECT      N1     2 C1   C
CONECT      C      3 C3   N1   N
CONECT      N      3 C    H21  H22
CONECT      C10    3 C5   C9   H23
CONECT      C9     3 C10  C8   H24
CONECT      C8     3 C9   CL   C7
CONECT      CL     1 C8
CONECT      C7     3 C6   C8   H25
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N4
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 N
CONECT      H22    1 N
CONECT      H23    1 C10
CONECT      H24    1 C9
CONECT      H25    1 C7
END   
HET    71D             56
HETSYN     71D Rao-IV-151, bound form
HETNAM     71D (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7
HETNAM   2 71D H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)
HETNAM   3 71D propanami de
FORMUL      71D    C22 H25 Cl1 N6 O2

RESIDUE   71E     83
CONECT      CBE    4 CAY  HD3  HD4  HBE
CONECT      CAY    4 CBE  CBF  CBG  CAX
CONECT      CBF    4 CAY  HD6  HD5  HBF
CONECT      CBG    4 CAY  HBG  HD8  HD7
CONECT      CAX    4 CAY  NAV  CAZ  HAX
CONECT      NAV    3 CAX  C    HAV
CONECT      C      3 NAV  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CBO  H
CONECT      CBO    3 N    OBQ  CBP
CONECT      OBQ    1 CBO
CONECT      CBP    4 CBO  OBS  CBR  HBP
CONECT      OBS    2 CBP  HBS
CONECT      CBR    4 CBP  CBU  CBT  HBR
CONECT      CBU    4 CBR  HEC  HED  HBU
CONECT      CBT    4 CBR  HBT  HEB  HEA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CAF  HD1
CONECT      CAF    3 CD1  CAE  CAI
CONECT      CD2    3 CG   CAD  HD2
CONECT      CAD    3 CD2  CAE  HAD
CONECT      CAE    3 CAF  CAD  OAG
CONECT      OAG    2 CAE  CAH
CONECT      CAH    4 OAG  NAJ  CAI  HAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    3 NAJ  CAM  CAL
CONECT      CAM    3 CAK  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  FAQ  CAP
CONECT      FAQ    1 CAO
CONECT      CAP    3 CAO  CAL  HAP
CONECT      CAL    3 CAK  CAP  CAI
CONECT      CAI    4 CAF  CAH  CAL  CBB
CONECT      CBB    3 CAI  OBA  CBC
CONECT      OBA    2 CBB  CAZ
CONECT      CAZ    3 CAX  OBA  NBD
CONECT      NBD    2 CAZ  CBC
CONECT      CBC    3 CBB  NBD  CBH
CONECT      CBH    3 CBC  NBL  OBI
CONECT      NBL    2 CBH  CBK
CONECT      OBI    2 CBH  CBJ
CONECT      CBJ    3 OBI  CBK  HBJ
CONECT      CBK    3 NBL  CBJ  CBM
CONECT      CBM    4 CBK  OBN  HBM  HD9
CONECT      OBN    2 CBM  HBN
CONECT      HD3    1 CBE
CONECT      HD4    1 CBE
CONECT      HBE    1 CBE
CONECT      HD6    1 CBF
CONECT      HD5    1 CBF
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HD8    1 CBG
CONECT      HD7    1 CBG
CONECT      HAX    1 CAX
CONECT      HAV    1 NAV
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HBP    1 CBP
CONECT      HBS    1 OBS
CONECT      HBR    1 CBR
CONECT      HEC    1 CBU
CONECT      HED    1 CBU
CONECT      HBU    1 CBU
CONECT      HBT    1 CBT
CONECT      HEB    1 CBT
CONECT      HEA    1 CBT
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAJ    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HBJ    1 CBJ
CONECT      HBM    1 CBM
CONECT      HD9    1 CBM
CONECT      HBN    1 OBN
END   
HET    71E             83
HETSYN     71E optimized synthetic derivative of diazonamide AB-5
HETNAM     71E DZ 2384
FORMUL      71E    C34 H36 F1 N5 O7

RESIDUE   71F     19
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C3   O9   O11
CONECT      O9     1 C8
CONECT      O11    2 C8   H8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O11
END   
HET    71F             19
HETNAM     71F 2-methoxybenzoic acid
FORMUL      71F    C8 H8 O3

RESIDUE   71G     15
CONECT      C3     3 C2   C4   C7
CONECT      C2     3 C3   C1   H1
CONECT      N1     3 C1   H2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     2 C3   N8
CONECT      C1     3 C2   N1   C6
CONECT      C5     3 C4   C6   H6
CONECT      N8     1 C7
CONECT      H1     1 C2
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C5
END   
HET    71G             15
HETNAM     71G 3-aminobenzonitrile
FORMUL      71G    C7 H6 N2

RESIDUE   71H     84
CONECT      N1     3 C5   C6   C19
CONECT      N3     2 C26  C27
CONECT      C4     4 C5   N    H1   H2
CONECT      C5     4 N1   C4   H3   H4
CONECT      C6     4 N1   C7   H5   H6
CONECT      C7     4 C6   C8   C10  C11
CONECT      C8     4 C7   C9   H7   H8
CONECT      C10    4 C7   C9   H9   H10
CONECT      C13    3 C12  C14  H11
CONECT      C15    3 C16  C18  C14
CONECT      C17    3 C12  C16  H12
CONECT      C20    4 N2   C19  H13  H14
CONECT      C21    3 C22  C25  N2
CONECT      C22    3 C21  C23  H15
CONECT      C24    4 C25  C23  H16  H17
CONECT      C26    3 N3   O1   C25
CONECT      C28    4 C29  S    H18  H19
CONECT      F3     1 C32
CONECT      C32    3 F3   C31  C33
CONECT      C31    3 C32  C30  H20
CONECT      C30    3 C31  C29  H21
CONECT      C33    3 C32  C34  H22
CONECT      C34    3 C33  C29  H23
CONECT      C29    3 C28  C30  C34
CONECT      S      2 C28  C27
CONECT      C27    3 N3   S    N2
CONECT      O1     1 C26
CONECT      C25    3 C21  C24  C26
CONECT      C23    3 C22  C24  H24
CONECT      N2     3 C20  C21  C27
CONECT      C19    3 N1   C20  O
CONECT      O      1 C19
CONECT      N      3 C4   C2   C1
CONECT      C2     4 N    C3   H26  H27
CONECT      C3     4 C2   H28  H29  H30
CONECT      C1     4 N    C    H31  H32
CONECT      C      4 C1   H33  H34  H35
CONECT      C11    4 C7   C9   H36  H37
CONECT      C9     4 C8   C10  C11  C12
CONECT      C12    3 C13  C17  C9
CONECT      C16    3 C15  C17  H38
CONECT      C18    4 C15  F2   F1   F
CONECT      F2     1 C18
CONECT      F1     1 C18
CONECT      F      1 C18
CONECT      C14    3 C13  C15  H39
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C31
CONECT      H21    1 C30
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C23
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C1
CONECT      H32    1 C1
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C16
CONECT      H39    1 C14
END   
HET    71H             84
HETNAM     71H ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)meth
HETNAM   2 71H ylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidi
HETNAM   3 71H n-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[
HETNAM   4 71H 1.1.1]pentanyl]methyl]ethanamide
FORMUL      71H    C35 H38 F4 N4 O2 S1

RESIDUE   71I     38
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   O2   C3   H4
CONECT      O2     2 C2   C6
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     4 C3   O4   C5   H7
CONECT      O4     2 C4   H8
CONECT      C5     4 C4   C6   N1   H9
CONECT      C6     4 O2   C5   S1   H10
CONECT      N1     2 C5   C7
CONECT      C7     3 N1   S1   N2
CONECT      S1     2 C6   C7
CONECT      N2     3 C7   C8   H11
CONECT      C8     4 N2   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  H18  H19  H20
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
CONECT      H8     1 O4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 N2
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
END   
HET    71I             38
HETSYN     71I Butylaminothiazoline
HETNAM     71I (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-
HETNAM   2 71I 5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyra
HETNAM   3 71I no[3,2-d] [1,3]thiazole-6,7-diol
FORMUL      71I    C11 H20 N2 O4 S1

RESIDUE   71J     20
CONECT      O      2 C5   H1
CONECT      C1     4 C    C2   H2   H3
CONECT      C      4 C1   C5   H4   H5
CONECT      C2     4 C1   O1   C3   H6
CONECT      O1     2 C2   H7
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     4 C3   C5   H10  H11
CONECT      C5     4 O    C    C4   H12
CONECT      H1     1 O
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C2
CONECT      H7     1 O1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
END   
HET    71J             20
HETNAM     71J trans-cyclohexane-1,4-diol
FORMUL      71J    C6 H12 O2

RESIDUE   71K     19
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   H4   H5   H6
CONECT      N1     3 C4   H7   H8
CONECT      C      3 C1   C5   N
CONECT      N      3 C    H9   H10
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H9     1 N
CONECT      H10    1 N
END   
HET    71K             19
HETNAM     71K 2-methylbenzene-1,3-diamine
FORMUL      71K    C7 H10 N2

RESIDUE   71L     19
CONECT      C4     3 C3   N5   N9
CONECT      C6     3 C7   C8   N5
CONECT      C7     3 C6   C2   H1
CONECT      C8     4 C6   H2   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   H6   H7   H8
CONECT      N5     2 C4   C6
CONECT      N9     3 C4   H9   H10
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N9
CONECT      H10    1 N9
END   
HET    71L             19
HETNAM     71L 4,6-dimethylpyridin-2-amine
FORMUL      71L    C7 H10 N2

RESIDUE   71M     16
CONECT      C7     3 C6   C2   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C7   C1   N3
CONECT      C4     3 C5   N3   N8
CONECT      N3     2 C2   C4
CONECT      N8     3 C4   H7   H8
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 N8
CONECT      H8     1 N8
END   
HET    71M             16
HETNAM     71M 6-methylpyridin-2-amine
FORMUL      71M    C6 H8 N2

RESIDUE   71N     20
CONECT      F3     1 C1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C12    3 C11  C7   N6
CONECT      C11    3 C12  C10  H1
CONECT      C8     3 C7   C9   H2
CONECT      C7     3 C12  C8   N5
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   N13
CONECT      C4     3 C1   N5   N6
CONECT      C1     4 F3   F1   F2   C4
CONECT      N5     3 C7   C4   H4
CONECT      N6     2 C12  C4
CONECT      N13    3 C10  H6   H7
CONECT      H1     1 C11
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 N5
CONECT      H6     1 N13
CONECT      H7     1 N13
END   
HET    71N             20
HETNAM     71N 2-(trifluoromethyl)-1H-benzimidazol-5-amine
FORMUL      71N    C8 H6 F3 N3

RESIDUE   71O     11
CONECT      CAB    3 CAC  NAA  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  NAE  HAD
CONECT      CAF    3 NAA  NAE  OAG
CONECT      NAA    2 CAB  CAF
CONECT      NAE    2 CAD  CAF
CONECT      OAG    2 CAF  HAG
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 OAG
END   
HET    71O             11
HETNAM     71O pyrimidin-2-ol
FORMUL      71O    C4 H4 N2 O1

RESIDUE   71P     54
CONECT      CBA    4 OAW  H1   H2   H3
CONECT      OAW    2 CBA  CAP
CONECT      CAP    3 OAW  CAQ  CAO
CONECT      CAQ    3 CAP  CAR  CAE
CONECT      CAR    3 CAQ  CAX  CAS
CONECT      CAX    3 CAR  CAY  H4
CONECT      CAY    3 CAX  CAZ  H5
CONECT      CAZ    3 CAY  SBB  CAU
CONECT      SBB    2 CAZ  CBC
CONECT      CBC    4 SBB  H6   H7   H8
CONECT      CAU    3 CAZ  OAV  CAT
CONECT      OAV    1 CAU
CONECT      CAT    3 CAU  CAS  H9
CONECT      CAS    3 CAR  CAT  CAH
CONECT      CAH    4 CAS  NAI  CAG  H10
CONECT      NAI    3 CAH  CAJ  H11
CONECT      CAJ    3 NAI  OAK  CAL
CONECT      OAK    1 CAJ
CONECT      CAL    4 CAJ  H12  H13  H14
CONECT      CAG    4 CAH  CAF  H15  H16
CONECT      CAF    4 CAG  CAE  H17  H18
CONECT      CAE    3 CAQ  CAF  CAD
CONECT      CAD    3 CAE  CAC  H19
CONECT      CAC    3 CAD  OAB  CAO
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB  H20  H21  H22
CONECT      CAO    3 CAP  CAC  OAN
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  H23  H24  H25
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAX
CONECT      H5     1 CAY
CONECT      H6     1 CBC
CONECT      H7     1 CBC
CONECT      H8     1 CBC
CONECT      H9     1 CAT
CONECT      H10    1 CAH
CONECT      H11    1 NAI
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H17    1 CAF
CONECT      H18    1 CAF
CONECT      H19    1 CAD
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAM
END   
HET    71P             54
HETNAM     71P ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxid
HETNAM   2 71P anylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethan
HETNAM   3 71P amide
FORMUL      71P    C22 H25 N1 O5 S1

RESIDUE   71Q     45
CONECT      N1     3 C9   C8   C17
CONECT      C3     3 C4   C5   C2
CONECT      N2     3 C10  C16  C11
CONECT      C4     4 C3   F    F1   F2
CONECT      C9     4 N1   C10  H7   H6
CONECT      C8     4 N1   C7   H5   H4
CONECT      C7     3 C8   N    O2
CONECT      C6     3 C5   N    C
CONECT      C5     3 C3   C6   H2
CONECT      C10    4 N2   C9   H9   H8
CONECT      C12    3 C13  O    C11
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  O    H12
CONECT      C16    4 N2   C17  H13  H14
CONECT      C17    4 N1   C16  H15  H16
CONECT      N      3 C7   C6   H17
CONECT      C      3 C6   CL   C1
CONECT      O      2 C12  C15
CONECT      CL     1 C
CONECT      C1     3 C    C2   H18
CONECT      O1     1 C11
CONECT      C2     3 C3   C1   H1
CONECT      O2     1 C7
CONECT      C11    3 N2   C12  O1
CONECT      F      1 C4
CONECT      F1     1 C4
CONECT      F2     1 C4
CONECT      H7     1 C9
CONECT      H6     1 C9
CONECT      H5     1 C8
CONECT      H4     1 C8
CONECT      H2     1 C5
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 N
CONECT      H18    1 C1
CONECT      H1     1 C2
END   
HET    71Q             45
HETNAM     71Q N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-ca
HETNAM   2 71Q rbonyl)piperazin-1-yl]acetamide
FORMUL      71Q    C18 H17 Cl1 F3 N3 O3

RESIDUE   71R     81
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    4 N02  C04  C12  H6
CONECT      C04    4 C03  O05  C06  H7
CONECT      O05    2 C04  H8
CONECT      C06    4 C04  O07  C08  H9
CONECT      O07    2 C06  H10
CONECT      C08    4 C06  C09  O11  H11
CONECT      C09    4 C08  O10  H12  H13
CONECT      O10    2 C09  H14
CONECT      O11    2 C08  C12
CONECT      C12    4 C03  O11  O13  H15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  C19  H16
CONECT      C15    4 C14  O16  O23  H17
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  C19  H18
CONECT      C18    4 C17  H19  H20  H21
CONECT      C19    4 C14  C17  O20  C21
CONECT      O20    2 C19  H22
CONECT      C21    4 C19  O22  H23  H24
CONECT      O23    2 C15  C24
CONECT      C24    4 O23  C25  C36  H25
CONECT      C25    4 C24  O26  C27  H26
CONECT      O26    2 C25  H27
CONECT      C27    4 C25  O28  C29  H28
CONECT      O28    2 C27  H29
CONECT      C29    4 C27  N30  C34  H30
CONECT      N30    3 C29  C31  H31
CONECT      C31    3 N30  N32  N33
CONECT      N32    2 C31  H32
CONECT      N33    3 C31  H33  H34
CONECT      C34    4 C29  O35  C36  H35
CONECT      O35    2 C34  H36
CONECT      C36    4 C24  C34  N37  H37
CONECT      N37    3 C36  C38  H38
CONECT      C38    3 N37  N39  N40
CONECT      N39    3 C38  H39  H40
CONECT      N40    2 C38  H41
CONECT      O22    2 C21  H42
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 O05
CONECT      H9     1 C06
CONECT      H10    1 O07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 O10
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 O20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 O26
CONECT      H28    1 C27
CONECT      H29    1 O28
CONECT      H30    1 C29
CONECT      H31    1 N30
CONECT      H32    1 N32
CONECT      H33    1 N33
CONECT      H34    1 N33
CONECT      H35    1 C34
CONECT      H36    1 O35
CONECT      H37    1 C36
CONECT      H38    1 N37
CONECT      H39    1 N39
CONECT      H40    1 N39
CONECT      H41    1 N40
CONECT      H42    1 O22
END   
HET    71R             81
HETNAM     71R dihydrostreptomycin
FORMUL      71R    C21 H41 N7 O12

RESIDUE   71S     56
CONECT      N22    3 C22 H221 H222
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24 H271 H272 H273
CONECT      C25    3 C24  C26  H25
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  C15  C18  H29
CONECT      C15    3 C29  C14  C16
CONECT      C14    3 C15  N11  H14
CONECT      N18    3 C18  HA1  HB2
CONECT      C12    3 C11  N11  H12
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C09
CONECT      C09    4 C11  C08 H091 H092
CONECT      C08    4 C09  C06 H081 H082
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 H021 H022
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H05
CONECT      C07    4 C04 H071 H072 H073
CONECT      C18    4 C29  N18 H181 H182
CONECT      N11    2 C14  C12
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HA1    1 N18
CONECT      HB2    1 N18
CONECT      H12    1 C12
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H05    1 C05
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT      H03    1 C03
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
END   
HET    71S             56
HETNAM     71S 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)e
HETNAM   2 71S thyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine
FORMUL      71S    C22 H28 N6

RESIDUE   71T     53
CONECT      C21    3 C4   C22  H20
CONECT      C8     3 S1   C7   C9
CONECT      C6     4 C5   N1   H7   H8
CONECT      C5     4 C6   N    H6   H5
CONECT      C2     3 C1   C3   H3
CONECT      C10    3 C11  C18  C9
CONECT      C11    3 C10  C12  S1
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H10
CONECT      C18    4 C10  S    H15  H14
CONECT      C19    4 N1   C20  H16  H17
CONECT      C17    3 C12  C16  S
CONECT      C15    3 C14  C16  H12
CONECT      N      3 C5   C4   C20
CONECT      C      4 O    H    H1   H2
CONECT      O      2 C    C1
CONECT      C1     3 C2   O    C22
CONECT      N1     3 C6   C19  C7
CONECT      O1     1 S
CONECT      S1     2 C8   C11
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H4
CONECT      O3     1 C7
CONECT      C4     3 C21  N    C3
CONECT      C7     3 C8   N1   O3
CONECT      C9     3 C8   C10  H9
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C17  C15  H13
CONECT      C20    4 C19  N    H18  H19
CONECT      C22    3 C21  C1   H21
CONECT      S      4 C18  C17  O1   O2
CONECT      H20    1 C21
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H6     1 C5
CONECT      H5     1 C5
CONECT      H3     1 C2
CONECT      H10    1 C13
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H12    1 C15
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H4     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C14
CONECT      H13    1 C16
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H21    1 C22
CONECT      H14    1 C18
END   
HET    71T             53
HETNAM     71T 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~
HETNAM   2 71T -thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione
FORMUL      71T    C23 H22 N2 O4 S2

RESIDUE   71U     62
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      N1     3 C8   C9   C12
CONECT      C7     4 C6   C2   H7   H8
CONECT      C8     3 N1   O1   C
CONECT      N2     3 C13  C14  H9
CONECT      C9     4 N1   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 N1   C11  C13  H16
CONECT      N3     3 C21  H17  H18
CONECT      C13    3 N2   C12  O
CONECT      C14    4 N2   C15  H20  H21
CONECT      C15    3 C14  C20  C16
CONECT      O1     1 C8
CONECT      C      4 C8   C1   N    H22
CONECT      C1     4 C    C2   H23  H24
CONECT      C2     4 C7   C1   C3   H25
CONECT      C3     4 C4   C2   H26  H27
CONECT      N      3 C    H28  H29
CONECT      O      1 C13
CONECT      C20    3 C15  C21  C19
CONECT      C21    4 N3   C20  H31  H32
CONECT      C19    3 C20  C18  H33
CONECT      C18    3 C19  C17  H34
CONECT      C17    3 C18  CL   C16
CONECT      CL     1 C17
CONECT      C16    3 C15  C17  H35
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 N3
CONECT      H18    1 N3
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 N
CONECT      H29    1 N
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C19
CONECT      H34    1 C18
CONECT      H35    1 C16
END   
HET    71U             62
HETNAM     71U (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methy
HETNAM   2 71U l]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidi
HETNAM   3 71U ne-2-carboxamide
FORMUL      71U    C22 H33 Cl1 N4 O2

RESIDUE   71V     38
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   H1   H2
CONECT      C8     3 N9   N7   H3
CONECT      O3A    2 PA   H4
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H5
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C8   C1'  C4
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N2   N3
CONECT      C6     3 N1   C5   S
CONECT      S      2 C6   H14
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C8
xxCONECT      H4     1 O3A
xxCONECT      H5     1 O2A
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 S
END   
HET    71V             38
HETSYN     71V 6-Thio-GMP
HETNAM     71V [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin
HETNAM   2 71V -9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen p
HETNAM   3 71V hosphate
FORMUL      71V    C10 H14 N5 O7 P1 S1

RESIDUE   71W     63
CONECT      O01    2 C02 H011
CONECT      C02    4 O01  C03  C14 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06  C14  C23
CONECT      C06    3 C05  C07  C13
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C07  C11 H121
CONECT      C13    3 C06 H132 H131
CONECT      C14    4 C02  C05  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C23
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21 H221 H223 H222
CONECT      C23    3 C05  C16  C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
END   
HET    71W             63
HETNAM     71W (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,
HETNAM   2 71W 3,3a,6,6a-hexahydropentalen-1-ol
FORMUL      71W    C28 H34 O1

RESIDUE   71X     49
CONECT      N1     3 C18  C11  H2
CONECT      C4     3 C5   C3   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C7   CL
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C3
CONECT      C10    3 O1   C11  N
CONECT      C13    4 C14  C12  H12  H13
CONECT      C15    3 C16  C18  C12
CONECT      C17    4 C16  H17  H19  H18
CONECT      O2     1 C16
CONECT      C16    3 C15  C17  O2
CONECT      C19    4 C18  H20  H21  H22
CONECT      C18    3 N1   C15  C19
CONECT      C14    4 C13  H16  H14  H15
CONECT      O1     1 C10
CONECT      C11    3 N1   C10  C12
CONECT      C9     4 C8   N    C    H11
CONECT      C3     3 C4   C8   C2
CONECT      C2     4 C3   C1   H7   H6
CONECT      C1     4 C2   C    H4   H5
CONECT      C12    3 C13  C15  C11
CONECT      N      3 C10  C9   H1
CONECT      C      4 C9   C1   O    H3
CONECT      O      2 C    H
CONECT      CL     1 C6
CONECT      H2     1 N1
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C17
CONECT      H18    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H16    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H11    1 C9
CONECT      H7     1 C2
CONECT      H6     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H1     1 N
CONECT      H3     1 C
CONECT      H      1 O
END   
HET    71X             49
HETSYN     71X XDM207PS2T2
HETNAM     71X ~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetr
HETNAM   2 71X ahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H
HETNAM   3 71X }-pyrrole-2-carboxamide
FORMUL      71X    C20 H23 Cl1 N2 O3

RESIDUE   71Y     49
CONECT      N1     3 C10  C9   H12
CONECT      C4     3 C5   C8   N
CONECT      C5     3 C4   C6   C2
CONECT      C6     3 C5   C7   O
CONECT      C7     4 C6   H7   H8   H6
CONECT      C8     4 C4   H9   H10  H11
CONECT      C10    4 N1   C19  C11  H13
CONECT      C13    4 C14  C12  H19  H18
CONECT      C15    3 C16  C14  H20
CONECT      C17    3 C16  C18  CL
CONECT      O2     2 C11  H15
CONECT      C16    3 C15  C17  H21
CONECT      C19    3 C10  C18  C14
CONECT      C18    3 C17  C19  H22
CONECT      C14    3 C13  C15  C19
CONECT      O1     1 C9
CONECT      C11    4 C10  O2   C12  H14
CONECT      C9     3 N1   O1   C3
CONECT      C3     3 C9   C2   N
CONECT      C2     3 C5   C3   C1
CONECT      C1     4 C2   C    H4   H5
CONECT      C12    4 C13  C11  H16  H17
CONECT      CL     1 C17
CONECT      N      3 C4   C3   H
CONECT      O      1 C6
CONECT      C      4 C1   H2   H3   H1
CONECT      H12    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H6     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H13    1 C10
CONECT      H19    1 C13
CONECT      H18    1 C13
CONECT      H20    1 C15
CONECT      H15    1 O2
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H14    1 C11
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H      1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H1     1 C
END   
HET    71Y             49
HETSYN     71Y I-p300
HETNAM     71Y ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetr
HETNAM   2 71Y ahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H
HETNAM   3 71Y }-pyrrole -2-carboxamide
FORMUL      71Y    C20 H23 Cl1 N2 O3

RESIDUE   720     38
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CH  HAC1 HAC2
CONECT      CG     3 N2   N1   HG
CONECT      CE1    4 CZ  HE11 HE12 HE13
CONECT      CE2    4 CZ   N1  HE21 HE22
CONECT      CZ     4 CE1  CE2 HZC1 HZC2
CONECT      CH     4 CA   CM  HHC1 HHC2
CONECT      CM     4 CH   CA2 HMC1 HMC2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD3  N2
CONECT      CD3    3 CG2  N1   HD3
CONECT      N2     2 CG   CG2
CONECT      C      3 CA2  O    OXT
CONECT      N1     3 CG   CE2  CD3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HHC1    1 CH
CONECT     HHC2    1 CH
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HZC1    1 CZ
CONECT     HZC2    1 CZ
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT      HG     1 CG
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD3    1 CD3
CONECT      HXT    1 OXT
END   
HET    720             38
HETNAM     720 (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTA
HETNAM   2 720 NOIC ACID
FORMUL      720    C12 H21 N3 O2

RESIDUE   721     41
CONECT      O6     1 P2
CONECT      P2     4 O6   O5   O4   C1
CONECT      O5     2 P2   HO5
CONECT      O4     2 P2   HO4
CONECT      C1     4 P2   P1   C2   H1
CONECT      P1     4 C1   O3   O2   O1
CONECT      O3     1 P1
CONECT      O2     2 P1   HO2
CONECT      O1     2 P1   HO1
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C3   C7
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C5   C7   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
xxCONECT      HO5    1 O5
xxCONECT      HO4    1 O4
CONECT      H1     1 C1
xxCONECT      HO2    1 O2
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    721             41
HETNAM     721 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium
FORMUL      721    C11 H20 N1 O7 P2 1+

RESIDUE   722     50
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O3   O2   C1
CONECT      O3     1 P1
CONECT      O2     2 P1   HO2
CONECT      C1     4 P1   P2   C2   H1
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     2 P2   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C7   C3
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C7   C5   O7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 N1   C4   H3
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    722             50
HETNAM     722 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
FORMUL      722    C14 H26 N1 O7 P2 1+

RESIDUE   723     34
CONECT      N      3 C6   C7   HN
CONECT      CL     1 C14
CONECT      C1     3 C2   C3   C7
CONECT      O1     1 C7
CONECT      C2     4 C1   C17  H2   H2A
CONECT      O2     2 C17  HO2
CONECT      C3     3 C1   C4   C5
CONECT      O3     1 C17
CONECT      C4     3 C3   C8   C12
CONECT      C5     3 C3   C6   C13
CONECT      C6     3 N    C5   C16
CONECT      C7     3 N    C1   O1
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 CL   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C6   C15  H16
CONECT      C17    3 C2   O2   O3
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    723             34
HETNAM     723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)aceti
HETNAM   2 723 c acid
FORMUL      723    C17 H12 Cl1 N1 O3

RESIDUE   724     35
CONECT      N1     3 N2   C3   C12
CONECT      N2     3 N1   C14  HN2
CONECT      C3     3 N1   C13  O19
CONECT      N4     3 C5   C8   HN4
CONECT      C5     3 N4   C6   O10
CONECT      C6     4 C5   N7   C11  C12
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N4   N7   O9
CONECT      O9     1 C8
CONECT      O10    1 C5
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    4 N1   C6   H12 H12A
CONECT      C13    3 C3   C14  C18
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C13  C17  H18
CONECT      O19    1 C3
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    724             35
HETSYN     724 5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]
HETSYN   2 724 -5-METHYL-2,4-IMIDAZOLIDINEDIONE
HETNAM     724 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me
HETNAM   2 724 thyl]-5-methylimidazolidine-2,4-dione
FORMUL      724    C13 H14 N4 O4

RESIDUE   725     56
CONECT      C1     3 N1   N5   N
CONECT      C2     3 C18  N1   C3
CONECT      N3     3 C14  H1   H2
CONECT      C4     4 C5   C3   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C11  O    H7
CONECT      C10    4 O2   H8   H9   H10
CONECT      C13    3 C16  N2   C3
CONECT      C14    3 N3   N4   N2
CONECT      C15    3 C16  O4   N4
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C2   C17  N5
CONECT      O4     1 C15
CONECT      N4     3 C14  C15  H12
CONECT      N2     2 C13  C14
CONECT      N1     3 C1   C2   H13
CONECT      N5     2 C1   C18
CONECT      N      3 C1   C    H15
CONECT      C      4 N    H16  H17  H18
CONECT      C3     3 C2   C4   C13
CONECT      C11    4 C6   O3   C9   H19
CONECT      O3     2 C11  C12
CONECT      C12    4 O3   H20  H21  H22
CONECT      C9     4 C11  O2   C7   H23
CONECT      O2     2 C10  C9
CONECT      C7     4 C9   O    O1   H24
CONECT      O      2 C6   C7
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   H25  H26  H27
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C17
CONECT      H12    1 N4
CONECT      H13    1 N1
CONECT      H15    1 N
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C9
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C8
END   
HET    725             56
HETNAM     725 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trime
HETNAM   2 725 thoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quina
HETNAM   3 725 zolin-8(7H)-one
FORMUL      725    C19 H26 N6 O5

RESIDUE   726     63
CONECT      O      1 C5
CONECT      C1     3 N1   N5   N
CONECT      C2     3 N1   C3   C20
CONECT      C5     3 O    N2   C4
CONECT      C8     3 C7   C9   C20
CONECT      N1     3 C1   C2   H1
CONECT      C3     3 C2   C4   H2
CONECT      N3     3 C6   H3   H4
CONECT      N2     3 C5   C6   H5
CONECT      C4     3 C5   C3   C7
CONECT      N4     2 C6   C7
CONECT      C6     3 N3   N2   N4
CONECT      N5     2 C1   C20
CONECT      C7     3 C8   C4   N4
CONECT      C9     4 C8   C10  H7   H8
CONECT      C13    4 O2   H9   H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C18  O1   H14
CONECT      C12    4 C14  O1   O2   H15
CONECT      C20    3 C2   C8   N5
CONECT      N      3 C1   C    H16
CONECT      C      4 N    H17  H18  H19
CONECT      C18    4 C11  O5   C16  H20
CONECT      O5     2 C18  C19
CONECT      C19    4 O5   H21  H22  H23
CONECT      C16    4 C18  O4   C14  H24
CONECT      O4     2 C16  C17
CONECT      C17    4 O4   H25  H26  H27
CONECT      C14    4 C12  C16  O3   H28
CONECT      O3     2 C14  C15
CONECT      C15    4 O3   H29  H30  H31
CONECT      O1     2 C11  C12
CONECT      O2     2 C13  C12
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 N3
CONECT      H4     1 N3
CONECT      H5     1 N2
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 N
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C15
END   
HET    726             63
HETNAM     726 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R}
HETNAM   2 726 ,6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydr
HETNAM   3 726 oimidazo[4,5-g]quinazolin-8-one
FORMUL      726    C21 H30 N6 O6

RESIDUE   727     42
CONECT      N1     3 N2   C3   C12
CONECT      N2     3 N1   C14  HN2
CONECT      C3     3 N1   C13  O19
CONECT      N4     3 C5   C8   HN4
CONECT      C5     3 N4   C6   O10
CONECT      C6     4 C5   N7   C11  C12
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N4   N7   O9
CONECT      O9     1 C8
CONECT      O10    1 C5
CONECT      C11    3 C6   C22  C26
CONECT      C12    4 N1   C6   H12 H12A
CONECT      C13    3 C3   C14  C18
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C13  C17  H18
CONECT      O19    1 C3
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      C22    3 C11  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C11  C25  H26
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    727             42
HETNAM     727 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me
HETNAM   2 727 thyl]-5-phenylimidazolidine-2,4-dione
FORMUL      727    C18 H16 N4 O4

RESIDUE   728     50
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  NAG  CAD
CONECT      NAG    3 CAC  H3   H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAA  CAE  CAH
CONECT      CAH    4 CAF  NAI  H7   H8
CONECT      NAI    3 CAH  CAJ  H9
CONECT      CAJ    3 NAI  OAL  N
CONECT      OAL    1 CAJ
CONECT      N      3 CAJ  CA   H10
CONECT      CA     4 N    C    H11  H12
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      NAP    3 C    CAQ  CAT
CONECT      CAQ    4 NAP  CAR  H13  H14
CONECT      CAR    4 CAQ  CAS  H15  H16
CONECT      CAS    4 CAR  CAT  H17  H18
CONECT      CAT    4 NAP  CAS  CAU  H19
CONECT      CAU    3 CAT  CAX  CAZ
CONECT      CAX    3 CAU  CAW  H20
CONECT      CAW    3 CAX  CAV  H21
CONECT      CAV    3 CAW  CAY  H22
CONECT      CAY    3 CAV  CAZ  H23
CONECT      CAZ    3 CAU  CAY  BR
CONECT      BR     1 CAZ
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 NAG
CONECT      H4     1 NAG
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 NAI
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CAX
CONECT      H21    1 CAW
CONECT      H22    1 CAV
CONECT      H23    1 CAY
END   
HET    728             50
HETNAM     728 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidi
HETNAM   2 728 n-1-yl]-2-oxoethyl}urea
FORMUL      728    C20 H23 Br1 N4 O2

RESIDUE   729     80
CONECT      C10    3 C11  N01  C09
CONECT      C11    3 C10  C12  C31
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  C15
CONECT      N01    3 C10  C01  H2
CONECT      N02    3 C01  C02  H3
CONECT      N03    2 C02  O02
CONECT      N04    3 N05  C17  H5
CONECT      N05    2 N04  C15
CONECT      N06    3 C17  C18  H6
CONECT      N07    3 C25  C26  C29
CONECT      N08    3 C27  C28  C30
CONECT      C01    3 N01  N02  O01
CONECT      C02    3 N02  N03  C04
CONECT      C03    3 C04  C05  O02
CONECT      C04    3 C02  C03  H11
CONECT      C05    4 C03  C06  C07  C08
CONECT      C06    4 C05  H13  H14  H15
CONECT      C07    4 C05  H16  H17  H18
CONECT      C08    4 C05  H19  H20  H21
CONECT      C09    3 C10  C14  H22
CONECT      C14    3 C13  C09  H23
CONECT      C15    3 C13  N05  C16
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 N04  N06  C16
CONECT      C18    3 N06  C19  O03
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C20  C22  H26
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C19  C23  H28
CONECT      C25    4 N07  C22  H29  H30
CONECT      C26    4 N07  C27  H31  H32
CONECT      C27    4 N08  C26  H33  H34
CONECT      C28    4 N08  C29  H35  H36
CONECT      C29    4 N07  C28  H37  H38
CONECT      C30    4 N08  H39  H40  H41
CONECT      C31    4 C11  H42  H43  H44
CONECT      O01    1 C01
CONECT      O02    2 N03  C03
CONECT      O03    1 C18
CONECT      H1     1 C12
CONECT      H2     1 N01
CONECT      H3     1 N02
CONECT      H5     1 N04
CONECT      H6     1 N06
CONECT      H11    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C09
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C29
CONECT      H39    1 C30
CONECT      H40    1 C30
CONECT      H41    1 C30
CONECT      H42    1 C31
CONECT      H43    1 C31
CONECT      H44    1 C31
END   
HET    729             80
HETNAM     729 N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino
HETNAM   2 729 }-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazi
HETNAM   3 729 n-1-yl)methyl]benzamide
FORMUL      729    C31 H38 N8 O3

RESIDUE   72B     70
CONECT      N1     3 RU   C18  C19
CONECT      N2     3 RU   C20  C26
CONECT      C1     4 S4   N3   H1   H2
CONECT      C2     4 C3   S3   H3   H4
CONECT      C3     4 C2   S1   H5   H6
CONECT      C4     4 S1   C21  H7   H8
CONECT      C5     4 N4   H9   H10  H11
CONECT      RU     6 N1   N2   S1   S2
CONECT      RU     6 S3   N3
CONECT      S1     3 C3   C4   RU
CONECT      S2     3 RU   C22  C23
CONECT      S3     3 C2   RU   C24
CONECT      F1     1 C27
CONECT      S4     2 C1   H12
CONECT      O1     1 C9
CONECT      O2     1 C10
CONECT      O3     2 C15  C25
CONECT      N3     2 C1   RU
CONECT      N4     3 C5   C21  H14
CONECT      N5     3 C9   C10  H16
CONECT      C6     3 C7   C27  H17
CONECT      C7     3 C6   C8   C20
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 O1   N5   C8
CONECT      C10    3 O2   N5   C11
CONECT      C11    3 C8   C10  C12
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 O3   C14  C16
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 N1   C13  C17
CONECT      C19    3 N1   C12  C20
CONECT      C20    3 N2   C7   C19
CONECT      C21    4 C4   N4   C22  H21
CONECT      C22    4 S2   C21  H22  H23
CONECT      C23    4 S2   C24  H24  H25
CONECT      C24    4 S3   C23  H26  H27
CONECT      C25    4 O3   H28  H29  H30
CONECT      C26    3 N2   C27  H31
CONECT      C27    3 F1   C6   C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 S4
CONECT      H14    1 N4
CONECT      H16    1 N5
CONECT      H17    1 C6
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C26
END   
HET    72B             70
HETSYN     72B (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole
HETSYN   2 72B -5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-
HETSYN   3 72B 9-amine)ruthenium(II)-isothiocyanate; FL772
HETNAM     72B [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrid
HETNAM   2 72B o[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kap
HETNAM   3 72B pa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~
HETNAM   4 72B 1~,S~4~,S~7~)ruthenium
FORMUL      72B    C27 H29 F N5 O3 Ru S4

RESIDUE   72C     57
CONECT      C10    4 C11  C9   H1   H2
CONECT      C15    4 O3   O4   C16  C17
CONECT      C14    4 C12  O3   C18  H3
CONECT      C13    4 O2   H4   H5   H6
CONECT      C12    4 C14  O1   O2   H7
CONECT      C11    4 C10  C18  O1   H8
CONECT      C8     3 C9   C7   C19
CONECT      C9     4 C10  C8   H9   H10
CONECT      N1     3 C1   C2   H11
CONECT      O3     2 C15  C14
CONECT      C1     3 N1   N5   N
CONECT      C2     3 N1   C3   C19
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   O    N2
CONECT      C6     3 N2   N3   N4
CONECT      C7     3 C8   C4   N4
CONECT      O      1 C5
CONECT      N2     3 C5   C6   H13
CONECT      N3     3 C6   H14  H15
CONECT      N4     2 C6   C7
CONECT      C19    3 C8   C2   N5
CONECT      N5     2 C1   C19
CONECT      N      3 C1   C    H17
CONECT      C      4 N    H18  H19  H20
CONECT      C18    4 C14  C11  O4   H21
CONECT      O4     2 C15  C18
CONECT      C16    4 C15  H22  H23  H24
CONECT      C17    4 C15  H25  H26  H27
CONECT      O1     2 C12  C11
CONECT      O2     2 C13  C12
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 N2
CONECT      H14    1 N3
CONECT      H15    1 N3
CONECT      H17    1 N
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C18
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C17
END   
HET    72C             57
HETNAM     72C 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-d
HETNAM   2 72C imethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxo
HETNAM   3 72C l-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimida
HETNAM   4 72C zo[4,5-g]quinazolin-8-one
FORMUL      72C    C20 H26 N6 O5

RESIDUE   72D     27
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  SAM  CAK
CONECT      SAM    4 CAJ  OAN  OAO  NAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      NAP    3 SAM  HAP  HAQ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAG    3 CAH  CAL  CAA
CONECT      CAA    3 CAG  CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAP    1 NAP
CONECT      HAQ    1 NAP
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
END   
HET    72D             27
HETSYN     72D [1,1'-biphenyl]-4-sulfonamide
HETNAM     72D 4-(phenyl)-benzenesulfonamide
FORMUL      72D    C12 H11 N1 O2 S1

RESIDUE   72E     30
CONECT      CAQ    4 CAF  H1   H2   H3
CONECT      CAF    3 CAQ  CAE  CAA
CONECT      CAE    3 CAF  CAD  H4
CONECT      CAD    3 CAE  CAC  H5
CONECT      CAC    3 CAD  CAB  H6
CONECT      CAB    3 CAC  CAA  H7
CONECT      CAA    3 CAF  CAB  CAG
CONECT      CAG    3 CAA  CAH  CAL
CONECT      CAH    3 CAG  CAI  H8
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAJ    3 CAI  SAM  CAK
CONECT      SAM    4 CAJ  OAN  OAO  NAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      NAP    3 SAM  H10  H11
CONECT      CAK    3 CAJ  CAL  H12
CONECT      CAL    3 CAG  CAK  H13
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAC
CONECT      H7     1 CAB
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 NAP
CONECT      H11    1 NAP
CONECT      H12    1 CAK
CONECT      H13    1 CAL
END   
HET    72E             30
HETSYN     72E 2'-methyl[1,1'-biphenyl]-4-sulfonamide
HETNAM     72E 4-(2-methylphenyl)-benzenesulfonamide
FORMUL      72E    C13 H13 N1 O2 S1

RESIDUE   72F     70
CONECT      C7     3 C6   C8   C25
CONECT      C10    3 C9   C11  C23
CONECT      C6     3 C7   C5   C3
CONECT      C4     3 N1   N2   H1
CONECT      C5     3 C6   N2   H2
CONECT      C9     2 C10  C8
CONECT      C1     4 C2   O    H3   H4
CONECT      N1     2 C4   C3
CONECT      C2     4 C1   N    H5   H6
CONECT      O1     1 C13
CONECT      N2     2 C4   C5
CONECT      C3     3 C6   N1   N
CONECT      C11    3 C10  C12  H7
CONECT      C13    3 O1   N3   C14
CONECT      C12    3 C11  N3   C21
CONECT      N3     3 C13  C12  H8
CONECT      C8     2 C7   C9
CONECT      N5     1 C30
CONECT      C30    2 N5   C27
CONECT      C27    4 C30  C28  C26  H9
CONECT      C28    3 C27  O2   N4
CONECT      O2     1 C28
CONECT      N4     3 C28  C29  H10
CONECT      C29    4 N4   H11  H12  H13
CONECT      C26    4 C27  C25  H14  H15
CONECT      C25    3 C7   C26  N
CONECT      N      3 C2   C3   C25
CONECT      O      2 C1   C
CONECT      C      4 O    H16  H17  H18
CONECT      C23    3 C10  C24  C22
CONECT      C24    4 C23  H19  H20  H21
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C12  C22  H23
CONECT      C14    3 C13  C20  C15
CONECT      C20    3 C14  C19  H24
CONECT      C19    3 C20  C18  H25
CONECT      C18    3 C19  C16  H26
CONECT      C16    3 C18  C15  C17
CONECT      C15    3 C14  C16  H27
CONECT      C17    4 C16  F    F1   F2
CONECT      F      1 C17
CONECT      F1     1 C17
CONECT      F2     1 C17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C11
CONECT      H8     1 N3
CONECT      H9     1 C27
CONECT      H10    1 N4
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C22
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C15
END   
HET    72F             70
HETSYN     72F N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1
HETSYN   2 72F -yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl
HETSYN   3 72F }ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide 
HETSYN   4 72F inhibitor, bound form
HETNAM     72F N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(
HETNAM   2 72F 2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl
HETNAM   3 72F )-4-methylphenyl]-3-(trifluoromethyl)benzamide
FORMUL      72F    C31 H27 F3 N6 O3

RESIDUE   72G     29
CONECT      OAR    1 CAQ
CONECT      CAQ    3 OAR  CAK  HAQ
CONECT      CAK    3 CAQ  CAL  CAJ
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAL  CAH  CAE
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  SAM  CAA
CONECT      SAM    4 CAB  OAN  OAO  NAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      NAP    3 SAM  HAP  HAR
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAP    1 NAP
CONECT      HAR    1 NAP
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
END   
HET    72G             29
HETSYN     72G 3'-formyl[1,1'-biphenyl]-4-sulfonamide
HETNAM     72G 4-(3-formylphenyl)-benzenesulfonamide
FORMUL      72G    C13 H11 N1 O3 S1

RESIDUE   72H     32
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAK    3 CAL  CAP  CAJ
CONECT      CAP    3 CAK  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAJ  HAM
CONECT      CAJ    3 CAK  CAM  NAI
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAI  CAG  HAH
CONECT      CAG    3 CAL  CAH  CAE
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  SAQ  CAA
CONECT      SAQ    4 CAB  OAR  OAS  NAT
CONECT      OAR    1 SAQ
CONECT      OAS    1 SAQ
CONECT      NAT    3 SAQ  HAV  HAT
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAV    1 NAT
CONECT      HAT    1 NAT
END   
HET    72H             32
HETSYN     72H 4-(quinolin-3-yl)benzene-1-sulfonamide
HETNAM     72H 4-(3-quinolinyl)-benzenesulfonamide
FORMUL      72H    C15 H12 N2 O2 S1

RESIDUE   72I      5
CONECT      HG1    4 I1   I2   I3   I4
CONECT      I1     1 HG1
CONECT      I2     1 HG1
CONECT      I3     1 HG1
CONECT      I4     1 HG1
END   
HET    72I              5
HETNAM     72I tetraiodomercurate(2-)
FORMUL      72I    Hg1 I4 2-

RESIDUE   72J     92
CONECT      O1G    1 PG
CONECT      PG     4 O1G  O3G  O2G  O3B
CONECT      O3G    2 PG   H3
CONECT      O2G    2 PG   H4
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H43
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    2 PA   H44
CONECT      O1A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H6   H5
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H11  H10
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H15  H14
CONECT      C5     3 C4   C6   C7
CONECT      C8     3 N9   C7   H16
CONECT      C7     3 C5   C8   C31
CONECT      C31    3 C7   C32  H1
CONECT      C32    3 C31  C33  H2
CONECT      C33    4 C32  C34  H17  H18
CONECT      C34    4 C33  C35  H19  H20
CONECT      C35    4 C34  N36  H22  H21
CONECT      N36    3 C35  C37  H23
CONECT      C37    3 N36  O38  C39
CONECT      O38    1 C37
CONECT      C39    4 C37  C40  H25  H24
CONECT      C40    4 C39  C41  H27  H26
CONECT      C41    4 C40  C42  H28  H29
CONECT      C42    4 C41  C43  H31  H30
CONECT      C43    4 C42  C44  H32  H33
CONECT      C44    4 C43  C45  H35  H34
CONECT      C45    4 C44  C46  H36  H37
CONECT      C46    4 C45  C47  H39  H38
CONECT      C47    4 C46  O48  H40  H41
CONECT      O48    2 C47  H42
xxCONECT      H3     1 O3G
xxCONECT      H4     1 O2G
xxCONECT      H43    1 O1B
xxCONECT      H44    1 O2A
CONECT      H6     1 C5'
CONECT      H5     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H11    1 C2'
CONECT      H10    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 C2
CONECT      H15    1 N6
CONECT      H14    1 N6
CONECT      H16    1 C8
CONECT      H1     1 C31
CONECT      H2     1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H22    1 C35
CONECT      H21    1 C35
CONECT      H23    1 N36
CONECT      H25    1 C39
CONECT      H24    1 C39
CONECT      H27    1 C40
CONECT      H26    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C41
CONECT      H31    1 C42
CONECT      H30    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H35    1 C44
CONECT      H34    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H39    1 C46
CONECT      H38    1 C46
CONECT      H40    1 C47
CONECT      H41    1 C47
CONECT      H42    1 O48
END   
HET    72J             92
HETNAM     72J 7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dAT
HETNAM   2 72J P
FORMUL      72J    C26 H44 N5 O14 P3

RESIDUE   72K     66
CONECT      C18    3 C20  C14  H1
CONECT      C20    3 C18  C16  H2
CONECT      C27    3 C28  C24  H3
CONECT      C14    3 C18  C11  H4
CONECT      C28    3 C27  C21  H5
CONECT      C3     3 C2   C4   H6
CONECT      C16    3 C20  C12  H7
CONECT      C24    3 C27  C22  H8
CONECT      C2     3 C3   C1   H9
CONECT      C13    3 C11  C17  H10
CONECT      C6     3 C1   C5   H11
CONECT      C19    3 C17  N15  H12
CONECT      C11    3 C14  C13  C12
CONECT      C23    3 C21  C22  C25
CONECT      C21    3 C28  C23  C17
CONECT      C17    3 C13  C19  C21
CONECT      C4     3 C3   C5   C8
CONECT      C12    3 C16  C11  N15
CONECT      C22    3 C24  C23  N10
CONECT      C1     3 C2   C6   N10
CONECT      C5     3 C6   C4   N7
CONECT      C25    3 C23  C36  N26
CONECT      C8     3 C4   N9   O37
CONECT      C30    4 C31  C29  H13  H14
CONECT      C34    4 C33  C29  H15  H16
CONECT      C31    4 C30  C32  H17  H18
CONECT      C33    4 C34  C32  H19  H20
CONECT      C29    4 C30  C34  N7   H21
CONECT      C32    4 C31  C33  O35  H22
CONECT      C36    4 C25  H23  H24  H25
CONECT      N15    2 C19  C12
CONECT      N26    2 C25  N10
CONECT      N10    3 C22  C1   N26
CONECT      N9     3 C8   H26  H27
CONECT      N7     3 C5   C29  H28
CONECT      O37    1 C8
CONECT      O35    2 C32  H29
CONECT      H1     1 C18
CONECT      H2     1 C20
CONECT      H3     1 C27
CONECT      H4     1 C14
CONECT      H5     1 C28
CONECT      H6     1 C3
CONECT      H7     1 C16
CONECT      H8     1 C24
CONECT      H9     1 C2
CONECT      H10    1 C13
CONECT      H11    1 C6
CONECT      H12    1 C19
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C29
CONECT      H22    1 C32
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 N9
CONECT      H27    1 N9
CONECT      H28    1 N7
CONECT      H29    1 O35
END   
HET    72K             66
HETNAM     72K 4-(3-methyl-4-quinolin-3-yl-indazol-1-yl)-2-[(4-oxidany
HETNAM   2 72K lcyclohexyl)amino]benzamide
FORMUL      72K    C30 H29 N5 O2

RESIDUE   72L     50
CONECT      C5     3 N3   N    H1
CONECT      C6     3 C11  C7   N5
CONECT      C11    3 C6   C10  H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  S1
CONECT      C10    3 C11  C9   H6
CONECT      N1     2 CB   C2
CONECT      N2     2 C2   C
CONECT      N3     2 C5   C
CONECT      CB     3 N1   CA   CG
CONECT      C2     3 N1   N2   N5
CONECT      C      3 N2   N3   CA
CONECT      CA     3 CB   C    N
CONECT      N      3 C5   CA   H8
CONECT      N5     3 C6   C2   H9
CONECT      S1     4 C9   OH   N6   O2
CONECT      OH     1 S1
CONECT      N6     3 S1   H10  H11
CONECT      O2     1 S1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CE1    3 CD1  C15  H13
CONECT      C15    3 CE1  CE2  H14
CONECT      CE2    3 C15  CD2  C18
CONECT      CD2    3 CG   CE2  H15
CONECT      C18    3 CE2  C19  C23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C18  C22  H20
CONECT      H1     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H8     1 N
CONECT      H9     1 N5
CONECT      H10    1 N6
CONECT      H11    1 N6
CONECT      H12    1 CD1
CONECT      H13    1 CE1
CONECT      H14    1 C15
CONECT      H15    1 CD2
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
END   
HET    72L             50
HETNAM     72L 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesu
HETNAM   2 72L lfonamide
FORMUL      72L    C23 H18 N6 O2 S1

RESIDUE   72M     67
CONECT      N3     2 C5   C1
CONECT      C4     3 C6   N2   N31
CONECT      C5     3 N3   C6   N9
CONECT      C6     3 C4   C5   N7
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 N9   C12  O13  H2
CONECT      C15    3 C16  C32  H3
CONECT      C21    3 C24  C19  O27
CONECT      C22    3 C24  C23  H4
CONECT      C24    3 C21  C22  O28
CONECT      C26    4 C23  C33  H5   H6
CONECT      C1     3 N3   N2   H7
CONECT      N2     2 C4   C1
CONECT      N7     2 C6   C8
CONECT      N9     3 C5   C8   C10
CONECT      C11    4 C12  C14  O29  H8
CONECT      C12    4 C10  C11  O30  H9
CONECT      O13    2 C10  C14
CONECT      C14    4 C11  O13  C32  H10
CONECT      C16    4 C15  N17  H11  H12
CONECT      N17    3 C16  C18  H13
CONECT      C18    3 N17  C19  O20
CONECT      C19    3 C21  C18  C25
CONECT      O20    1 C18
CONECT      C23    3 C22  C26  C25
CONECT      C25    3 C19  C23  H14
CONECT      O27    2 C21  H15
CONECT      O28    2 C24  H16
CONECT      O29    2 C11  H17
CONECT      O30    2 C12  H18
CONECT      N31    3 C4   H19  H20
CONECT      C32    3 C15  C14  H21
CONECT      C33    3 C26  C34  C38
CONECT      C34    3 C33  C37  H22
CONECT      C35    3 C36  C37  C39
CONECT      C36    3 C35  C38  H23
CONECT      C37    3 C34  C35  H24
CONECT      C38    3 C33  C36  H25
CONECT      C39    4 C35  H26  H27  H28
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C1
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 N17
CONECT      H14    1 C25
CONECT      H15    1 O27
CONECT      H16    1 O28
CONECT      H17    1 O29
CONECT      H18    1 O30
CONECT      H19    1 N31
CONECT      H20    1 N31
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C38
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H28    1 C39
END   
HET    72M             67
HETNAM     72M ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopur
HETNAM   2 72M in-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(
HETNAM   3 72M 4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
FORMUL      72M    C27 H28 N6 O6

RESIDUE   72N     28
CONECT      N1     3 C5   C8   C2
CONECT      N3     2 C2   N4
CONECT      C5     3 N1   C6   N4
CONECT      C6     4 C5   H1   H2   H3
CONECT      C7     4 C15  C14  C2   H4
CONECT      C8     3 N1   C13  C9
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C8   C12  H6
CONECT      C15    4 C7   C14  H7   H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C14    4 C7   C15  H11  H12
CONECT      C2     3 N1   N3   C7
CONECT      C9     3 C8   C10  H13
CONECT      N4     2 N3   C5
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C9
END   
HET    72N             28
HETNAM     72N 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
FORMUL      72N    C12 H13 N3

RESIDUE   72O     32
CONECT      C1     3 C3   S4   C5
CONECT      N2     2 C3   C6
CONECT      C3     3 C1   N2   C16
CONECT      S4     2 C1   C6
CONECT      C5     3 C1   N7   C9
CONECT      C6     3 N2   S4   C12
CONECT      N7     3 C5   N8   H1
CONECT      N8     2 N7   C10
CONECT      C9     3 C5   C10  H2
CONECT      C10    3 N8   C9   H3
CONECT      C11    3 C14  C15  H4
CONECT      C12    4 C6   O13  H5   H6
CONECT      O13    2 C12  C14
CONECT      C14    3 C11  O13  C19
CONECT      C15    3 C11  CL1  C20
CONECT      C16    4 C3   H7   H8   H9
CONECT      CL1    1 C15
CONECT      C18    3 C19  C20  H10
CONECT      C19    3 C14  C18  H11
CONECT      C20    3 C15  C18  H12
CONECT      H1     1 N7
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
END   
HET    72O             32
HETNAM     72O 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazo
HETNAM   2 72O l-5-yl)-1,3-thiazole
FORMUL      72O    C14 H12 Cl1 N3 O1 S1

RESIDUE   72P     43
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C22
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C21
CONECT      C5     3 C4   S1   C13
CONECT      S1     2 C5   C6
CONECT      C6     3 S1   C7   C12
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  H6
CONECT      C12    3 C6   C10  H7
CONECT      C13    3 C5   C14  N1
CONECT      C14    4 C13  H8   H9   H10
CONECT      N1     3 C13  C15  C21
CONECT      C15    3 N1   C16  C20
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C15  C19  H15
CONECT      C21    3 C4   N1   C22
CONECT      C22    3 C1   C21  H16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 O2
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
END   
HET    72P             43
HETNAM     72P 3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylben
HETNAM   2 72P zoic acid
FORMUL      72P    C22 H16 Cl1 N1 O2 S1

RESIDUE   72Q     38
CONECT      N1     1 C16
CONECT      C16    2 N1   C11
CONECT      C11    3 C16  C12  C10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  F3   C10
CONECT      F3     1 C15
CONECT      C10    3 C11  C15  H3
CONECT      O4     2 C13  C2
CONECT      C2     3 O4   C3   C8
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C1   H5
CONECT      C8     3 C2   C9   C7
CONECT      C9     4 C8   F2   C5   H6
CONECT      F2     1 C9
CONECT      C5     4 C9   F1   C6   H7
CONECT      F1     1 C5
CONECT      C7     3 C8   C6   C1
CONECT      C6     4 C5   C7   O1   H8
CONECT      O1     2 C6   H9
CONECT      C1     3 C4   C7   S1
CONECT      S1     4 C1   O2   O3   C17
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C17    4 S1   H10  H11  H12
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C10
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 O1
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
END   
HET    72Q             38
HETSYN     72Q Belzutifan
HETNAM     72Q 3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl
HETNAM   2 72Q )-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
FORMUL      72Q    C17 H12 F3 N O4 S

RESIDUE   72R     16
CONECT      O11    1 C8
CONECT      C8     3 O11  N7   C9
CONECT      N7     3 C8   C6   H1
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   F10  C2
CONECT      F10    1 C3
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C6   C2   C9
CONECT      C9     3 C8   C1   O12
CONECT      O12    1 C9
CONECT      H1     1 N7
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C2
END   
HET    72R             16
HETNAM     72R 5-fluoranyl-1~{H}-indole-2,3-dione
FORMUL      72R    C8 H4 F1 N1 O2

RESIDUE   72S     19
CONECT      C10    4 C5   H1   H2   H3
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   C6   C9
CONECT      C6     3 C5   C1   N7
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O11  C9
CONECT      O11    1 C8
CONECT      C9     3 C1   C8   O12
CONECT      O12    1 C9
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 N7
END   
HET    72S             19
HETNAM     72S 7-methyl-1~{H}-indole-2,3-dione
FORMUL      72S    C9 H7 N1 O2

RESIDUE   72T     19
CONECT      F13    1 C10
CONECT      C10    4 F13  F14  F15  C5
CONECT      F14    1 C10
CONECT      F15    1 C10
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   C6   C9
CONECT      C6     3 C5   C1   N7
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   O11  C9
CONECT      O11    1 C8
CONECT      C9     3 C1   C8   O12
CONECT      O12    1 C9
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 N7
END   
HET    72T             19
HETNAM     72T 7-(trifluoromethyl)-1~{H}-indole-2,3-dione
FORMUL      72T    C9 H4 F3 N1 O2

RESIDUE   72U     22
CONECT      C14    4 O13  H1   H2   H3
CONECT      O13    2 C14  C10
CONECT      C10    3 O13  O15  C5
CONECT      O15    1 C10
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   C6   C9
CONECT      C6     3 C5   C1   N7
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O11  C9
CONECT      O11    1 C8
CONECT      C9     3 C1   C8   O12
CONECT      O12    1 C9
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 N7
END   
HET    72U             22
HETNAM     72U methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylat
HETNAM   2 72U e
FORMUL      72U    C10 H7 N1 O4

RESIDUE   72V     19
CONECT      O11    1 C8
CONECT      C8     3 O11  C9   N7
CONECT      C9     3 C8   O12  C1
CONECT      O12    1 C9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C8   C6   C10
CONECT      C10    4 N7   H7   H8   H9
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
END   
HET    72V             19
HETNAM     72V 1-methylindole-2,3-dione
FORMUL      72V    C9 H7 N1 O2

RESIDUE   72W     65
CONECT      C6     4 C10  C2   O25  H1
CONECT      C7     3 C14  C11  C12
CONECT      C8     3 N1   N5   H2
CONECT      C10    4 C6   C13  O30  H3
CONECT      C13    4 C10  C23  O9   H4
CONECT      C17    3 C11  C18  O32
CONECT      C21    3 N15  N20  H5
CONECT      C22    3 C16  C28  C29
CONECT      C14    3 C7   O24  N26
CONECT      C11    3 C7   C17  O31
CONECT      C2     4 C6   N1   O9   H6
CONECT      C3     3 N15  N1   C4
CONECT      C23    3 C13  C27  H7
CONECT      C19    3 C4   N20  C38
CONECT      N15    2 C21  C3
CONECT      N1     3 C8   C2   C3
CONECT      C4     3 C3   C19  N5
CONECT      N5     2 C8   C4
CONECT      O9     2 C13  C2
CONECT      C12    3 C7   C16  H8
CONECT      C16    3 C22  C12  C18
CONECT      C18    3 C17  C16  H9
CONECT      N20    2 C21  C19
CONECT      O24    1 C14
CONECT      O25    2 C6   H10
CONECT      N26    3 C14  C37  H11
CONECT      C27    3 C23  C37  H12
CONECT      C28    3 C22  C34  H13
CONECT      C29    3 C22  C35  H14
CONECT      O30    2 C10  H15
CONECT      O31    2 C11  H16
CONECT      O32    2 C17  H17
CONECT      C33    3 C34  C35  F36
CONECT      C34    3 C28  C33  H18
CONECT      C35    3 C29  C33  H19
CONECT      F36    1 C33
CONECT      C37    4 N26  C27  H20  H21
CONECT      C38    4 C19  C39  H22  H23
CONECT      C39    4 C38  H24  H25  H26
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C2
CONECT      H7     1 C23
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 O25
CONECT      H11    1 N26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 O30
CONECT      H16    1 O31
CONECT      H17    1 O32
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H26    1 C39
END   
HET    72W             65
HETNAM     72W ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpur
HETNAM   2 72W in-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4
HETNAM   3 72W -fluorophenyl)-2,3-bis(oxidanyl)benzamide
FORMUL      72W    C27 H26 F1 N5 O6

RESIDUE   72X     81
CONECT      C1     4 O2   C3   C15  C48
CONECT      O2     2 C1   HO2
CONECT      C3     3 C1   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C8   CL1
CONECT      C8     3 C6   C7   H8
CONECT      C15    4 C1   C18  H15 H15A
CONECT      C18    4 C15  C21  H18 H18A
CONECT      C21    4 C18  C24  H21 H21A
CONECT      C24    4 C21  O27  H24 H24A
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  H28 H28A H28B
CONECT      C32    4 C33  C34  N42  H32
CONECT      C33    4 C32  N35  H33 H33A
CONECT      C34    4 C32  C36  H34 H34A
CONECT      N35    3 C33  C51 HN35
CONECT      C36    4 C34  C37  C40  H36
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C41  H39 H39A
CONECT      C40    4 C36  C41  H40 H40A
CONECT      C41    4 C39  C40  H41 H41A
CONECT      N42    3 C32  C43 HN42
CONECT      C43    3 N42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C49  C50
CONECT      C46    4 C47  C50  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C1   C47  C49  H48
CONECT      C49    4 N45  C48  H49 H49A
CONECT      C50    4 N45  C46  H50 H50A
CONECT      C51    4 N35  H51 H51A H51B
CONECT      CL1    1 C7
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     HN42    1 N42
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
END   
HET    72X             81
HETNAM     72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypent
HETNAM   2 72X yl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}p
HETNAM   3 72X iperidine-1-carboxamide
FORMUL      72X    C28 H46 Cl1 N3 O3

RESIDUE   72Y     34
CONECT      C4     3 N2   N5   N6
CONECT      C7     3 C8   C11  H1
CONECT      C8     3 C7   C9   C1
CONECT      N2     2 C4   C1
CONECT      C9     3 C8   N5   N10
CONECT      C11    3 C7   N10  H2
CONECT      C12    4 C13  N10  H3   H4
CONECT      C13    3 C12  C14  N18
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  CL1
CONECT      C1     3 C8   N2   CL3
CONECT      CL3    1 C1
CONECT      N5     2 C4   C9
CONECT      N6     3 C4   H5   H6
CONECT      N10    3 C9   C11  C12
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  N18  H7
CONECT      N18    2 C13  C17
CONECT      CL1    1 C15
CONECT      C20    4 C16  H8   H9   H10
CONECT      C21    4 C14  H11  H12  H13
CONECT      H1     1 C7
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 N6
CONECT      H6     1 N6
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
END   
HET    72Y             34
HETNAM     72Y 4-chloranyl-7-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)m
HETNAM   2 72Y ethyl]pyrrolo[2,3-d]pyrimidin-2-amine
FORMUL      72Y    C14 H13 Cl2 N5

RESIDUE   730     74
CONECT      S1     4 O39  O38  N12  C2
CONECT      O39    1 S1
CONECT      O38    1 S1
CONECT      N12    3 S1   C13 HN12
CONECT      C13    4 N12  C24  C14  H13
CONECT      C24    3 C13  N26  O25
CONECT      N26    3 C24  C31  C27
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C32  C28  H29
CONECT      C32    4 C29  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  N37  N36
CONECT      N37    2 C35 HN37
CONECT      N36    3 C35 H361 H362
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 N26  C28 H271 H272
CONECT      O25    1 C24
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C21  C18
CONECT      C21    3 C19  N23  N22
CONECT      N23    2 C21 HN23
CONECT      N22    3 C21 H221 H222
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C11  C4
CONECT      C11    3 C5   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C4   H8
CONECT      C4     3 C5   C8   C3
CONECT      C3     3 C2   C4   H3
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN34    1 N34
CONECT     HN37    1 N37
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C3
END   
HET    730             74
HETNAM     730 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTH
HETNAM   2 730 ALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
FORMUL      730    C28 H35 N7 O3 S1

RESIDUE   731     47
CONECT      O14    1 C8
CONECT      C15    4 C17  N11  H1   H2
CONECT      C16    4 C18  N11  H3   H4
CONECT      C17    4 C15  N13  H5   H6
CONECT      C18    4 C16  N13  H7   H8
CONECT      C19    3 C22  C23  N13
CONECT      C20    4 C7   H9   H10  H11
CONECT      C21    4 C12  H12  H13  H14
CONECT      C22    3 C19  C25  H15
CONECT      C23    3 C19  C24  H16
CONECT      C24    3 C23  C26  H17
CONECT      C25    3 C22  C26  H18
CONECT      C26    3 C24  C25  H19
CONECT      C1     3 C4   C8   N9
CONECT      C12    3 C21  N6   S10
CONECT      C2     3 C3   C7   S10
CONECT      C3     3 C2   C4   N5
CONECT      C4     3 C1   C3   H20
CONECT      C7     3 C20  C2   N6
CONECT      C8     3 O14  C1   N11
CONECT      N11    3 C15  C16  C8
CONECT      N13    3 C17  C18  C19
CONECT      N5     3 C3   N9   H21
CONECT      N6     2 C12  C7
CONECT      N9     2 C1   N5
CONECT      S10    2 C12  C2
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C4
CONECT      H21    1 N5
END   
HET    731             47
HETNAM     731 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-
HETNAM   2 731 (4-phenylpiperazin-1-yl)methanone
FORMUL      731    C19 H21 N5 O1 S1

RESIDUE   732     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C9   O12
CONECT      CL8    1 C5
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C7   C11
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    4 N15  C17  C18  H16
CONECT      C17    4 C16  C22  C26  H17
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21 H221
CONECT      C21    4 N20  H21 H21A H231
CONECT      C22    4 C17  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C17  C25  H26 H26A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H221    1 N20
CONECT     H231    1 C21
END   
HET    732             49
HETNAM     732 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)
HETNAM   2 732 -2-oxoethyl]furan-2-carboxamide
FORMUL      732    C20 H23 Cl1 N2 O3

RESIDUE   733     39
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  N1
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  N01  C12
CONECT      N01    3 C04  C05  H5
CONECT      C05    4 N01  C06  H6   H7
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  CL1  C08
CONECT      CL1    1 C07
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  CL2  C11
CONECT      CL2    1 C10
CONECT      C11    3 C06  C10  CL3
CONECT      CL3    1 C11
CONECT      C12    3 C04  C13  C1
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  F    C15
CONECT      F      1 C14
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  C1
CONECT      C17    3 C16  N02  O1
CONECT      N02    3 C17  H12  H13
CONECT      O1     1 C17
CONECT      C1     3 C12  C16  N1
CONECT      N1     2 C02  C1
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 N01
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 N02
CONECT      H13    1 N02
END   
HET    733             39
HETNAM     733 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quino
HETNAM   2 733 line-8-carboxamide
FORMUL      733    C18 H13 Cl3 F1 N3 O1

RESIDUE   734     39
CONECT      CAA    3 CAK  CAP  HAA
CONECT      CAB    3 CAC  CAL  OAX
CONECT      CAC    3 CAB  CAD  CAM
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAG CLAY
CONECT      CAF    3 CAM  CAQ  OAW
CONECT      CAG    3 CAE  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  NAV  HAJ
CONECT      CAK    3 CAA  CAN  HAK
CONECT      CAL    3 CAB  CAG  NAV
CONECT      CAM    4 CAC  CAF  NAT  HAM
CONECT      CAN    3 CAK  NAU  HAN
CONECT      CAO    3 CAP  NAT  NAU
CONECT      CAP    3 CAA  CAO  HAP
CONECT      CAQ    3 CAF  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  OAW  HAS
CONECT      NAT    3 CAM  CAO HNAT
CONECT      NAU    2 CAN  CAO
CONECT      NAV    2 CAJ  CAL
CONECT      OAW    2 CAF  CAS
CONECT      OAX    2 CAB HOAX
CONECT     CLAY    1 CAE
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAT    1 NAT
CONECT     HOAX    1 OAX
END   
HET    734             39
HETNAM     734 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]qui
HETNAM   2 734 nolin-8-ol
FORMUL      734    C19 H14 Cl1 N3 O2

RESIDUE   735     54
CONECT      C1     4 C2   H34  H35  H36
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C24
CONECT      S5     2 C4   C6
CONECT      C6     3 C2   S5   C7
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H41
CONECT      C10    4 N9   C11  H42  H43
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H46
CONECT      C14    3 C13  O15  C22
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  C18  C19
CONECT      C17    4 C16  H48  H49  H50
CONECT      C18    4 C16  H51  H52  H53
CONECT      C19    3 C16  O20  O21
CONECT      O20    2 C19  H54
CONECT      O21    1 C19
CONECT      C22    3 C14  C23  H45
CONECT      C23    3 C11  C22  H44
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H40
CONECT      C26    3 C25  C27  H39
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H38
CONECT      C29    3 C24  C28  H37
CONECT      C30    4 C27  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C29
CONECT      H38    1 C28
CONECT      H39    1 C26
CONECT      H40    1 C25
CONECT      H41    1 N9
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C23
CONECT      H45    1 C22
CONECT      H46    1 C13
CONECT      H47    1 C12
CONECT      H48    1 C17
CONECT      H49    1 C17
CONECT      H50    1 C17
CONECT      H51    1 C18
CONECT      H52    1 C18
CONECT      H53    1 C18
CONECT      H54    1 O20
END   
HET    735             54
HETNAM     735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL
HETNAM   2 735 ]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPAN
HETNAM   3 735 OIC ACID
FORMUL      735    C23 H21 F3 N2 O4 S1

RESIDUE   736     61
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C3   C10  C24  H9
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C4   C12  H13
CONECT      C18    3 C10  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21 CL40
CONECT      C21    3 C11  C20  H21
CONECT      C24    4 C9   C25  C29  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  S1
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C24  C28 H291 H292
CONECT     CL40    1 C20
CONECT      S1     4 N27  O1   C15  O2
CONECT      N1     3 C12  C2   C7
CONECT      C2     4 N1   C8  H21A  H22
CONECT      C7     4 N1   C14  H71  H72
CONECT      C8     4 C2   N3   H81  H82
CONECT      C14    4 C7   N3  H141 H142
CONECT      N3     3 C8   C14  HN3
CONECT      O1     1 S1
CONECT      C15    4 S1  H151 H152 H153
CONECT      O2     1 S1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    736             61
HETNAM     736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-
HETNAM   2 736 PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
FORMUL      736    C24 H29 Cl1 N4 O2 S1

RESIDUE   737     78
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N05  C06  HY
CONECT      CZ     3 CX   N31  S34
CONECT      OX     1 CX
CONECT      N05    3 CY   C13  H05
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      C13    3 N05  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N16 H151 H152
CONECT      N16    3 C15  C17  C21
CONECT      C17    3 N16  N18  C23
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  N22
CONECT      C21    3 N16  C20  O30
CONECT      N22    3 C20  C35  H22
CONECT      C23    3 C17  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C27 H291 H292 H293
CONECT      O30    1 C21
CONECT      N31    2 CZ   C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C32  S34  H33
CONECT      S34    2 CZ   C33
CONECT      C35    4 N22  C36 H351 H352
CONECT      C36    3 C35  C37  C45
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  N44  H43
CONECT      N44    2 C43  C45
CONECT      C45    3 C36  C40  N44
CONECT      HY     1 CY
CONECT      H05    1 N05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    737             78
HETNAM     737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-
HETNAM   2 737 5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-
HETNAM   3 737 1-YL}-ACETAMIDE
FORMUL      737    C32 H33 N9 O3 S1

RESIDUE   738     34
CONECT      F19    1 C16
CONECT      C16    3 F19  C18  C14
CONECT      C18    3 C16  C21  H18
CONECT      C21    3 C18  C20  H21
CONECT      C20    3 C21  C17  H20
CONECT      C17    3 C20  C14  H17
CONECT      C14    3 C16  C17  C13
CONECT      C13    3 C14  O15  N10
CONECT      O15    1 C13
CONECT      N10    3 C13  C5  HN10
CONECT      C5     3 N10  C2   S7
CONECT      C2     3 C5   C6   C1
CONECT      C6     2 C2   N11
CONECT      N11    1 C6
CONECT      S7     2 C5   C3
CONECT      C3     3 S7   C8   C1
CONECT      C8     4 C3   C12  H81  H82
CONECT      C12    4 C8   C9  H121 H122
CONECT      C9     4 C12  C4   H91  H92
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     3 C2   C3   C4
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT     HN10    1 N10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    738             34
HETNAM     738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluo
HETNAM   2 738 robenzamide
FORMUL      738    C16 H13 F1 N2 O1 S1

RESIDUE   739     73
CONECT      CBC    4 SCC  CAC HBC1 HBC2
CONECT      SCC    2 CBC  HCC
CONECT      CC     4 CAC  NI  HCC1 HCC2
CONECT      NC     3 CAC HNC1 HNC2
CONECT      CAC    4 CBC  CC   NC   HAC
CONECT      NI     3 CC   CAI  HNI
CONECT      CAI    4 NI   CBI  CI   HAI
CONECT      CBI    4 CAI  CCI  CDI  HBI
CONECT      CCI    4 CBI HCI1 HCI2 HCI3
CONECT      CDI    4 CBI  CEI HDI1 HDI2
CONECT      CEI    4 CDI HEI1 HEI2 HEI3
CONECT      CI     4 CAI  O'F  HI1  HI2
CONECT      O'F    2 CI   CAF
CONECT      CAF    4 O'F  CBF  CF   HAF
CONECT      CBF    4 CAF  CCF HBF1 HBF2
CONECT      CCF    3 CBF  CDF  CEF
CONECT      CDF    3 CCF  CFF  HDF
CONECT      CEF    3 CCF  CGF  HEF
CONECT      CFF    3 CDF  CHF  HFF
CONECT      CGF    3 CEF  CHF  HGF
CONECT      CHF    3 CFF  CGF  HHF
CONECT      CF     3 CAF  OF   NM
CONECT      OF     1 CF
CONECT      NM     3 CF   CAM  HNM
CONECT      CAM    4 NM   CBM  CM   HAM
CONECT      CBM    4 CAM  CCM HBM1 HBM2
CONECT      CCM    4 CBM  SDM HCM1 HCM2
CONECT      SDM    4 CCM  ODM  OEM  CEM
CONECT      ODM    1 SDM
CONECT      OEM    1 SDM
CONECT      CEM    4 SDM HEM1 HEM2 HEM3
CONECT      CM     3 CAM  O    OXT
CONECT      O      2 CM   HO
CONECT      OXT    1 CM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HCC    1 SCC
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HNC1    1 NC
CONECT     HNC2    1 NC
CONECT      HAC    1 CAC
CONECT      HNI    1 NI
CONECT      HAI    1 CAI
CONECT      HBI    1 CBI
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCI3    1 CCI
CONECT     HDI1    1 CDI
CONECT     HDI2    1 CDI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
CONECT     HEI3    1 CEI
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HAF    1 CAF
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      HDF    1 CDF
CONECT      HEF    1 CEF
CONECT      HFF    1 CFF
CONECT      HGF    1 CGF
CONECT      HHF    1 CHF
CONECT      HNM    1 NM
CONECT      HAM    1 CAM
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HEM3    1 CEM
CONECT      HO     1 O
END   
HET    739             73
HETSYN     739 L-739,750
HETNAM     739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METH
HETNAM   2 739 YL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE
FORMUL      739    C23 H39 N3 O6 S2

RESIDUE   73A     54
CONECT      C2     3 N2   C3   N5
CONECT      N1     2 C1   C
CONECT      N2     2 C2   C1
CONECT      C3     3 C2   C4   C
CONECT      O1     2 C20  C21
CONECT      C8     3 C7   C9   CL
CONECT      C7     3 C8   C6   H1
CONECT      C1     3 N1   N2   H2
CONECT      C17    4 C16  H3   H4   H5
CONECT      C4     3 C3   C5   C11
CONECT      N3     1 C14
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C10  H7
CONECT      N4     3 C15  C16  H8
CONECT      C11    3 C4   C12  N5
CONECT      C13    3 C14  C12  C15
CONECT      C14    2 N3   C13
CONECT      C12    3 C11  C13  H9
CONECT      O      1 C15
CONECT      C15    3 N4   C13  O
CONECT      C16    4 C17  N4   C18  H10
CONECT      C18    4 C16  H11  H12  H13
CONECT      N5     3 C2   C11  C19
CONECT      C19    4 N5   C20  H14  H15
CONECT      C20    4 O1   C19  H16  H17
CONECT      C21    4 O1   H18  H19  H20
CONECT      C      3 N1   C3   N
CONECT      N      3 C    H21  H22
CONECT      C10    3 C5   C9   H23
CONECT      CL     1 C8
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 N4
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 N
CONECT      H22    1 N
CONECT      H23    1 C10
END   
HET    73A             54
HETSYN     73A Rao-IV-151, unbound form
HETNAM     73A (2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7
HETNAM   2 73A H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)
HETNAM   3 73A prop-2-enamide
FORMUL      73A    C22 H23 Cl1 N6 O2

RESIDUE   73B     54
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N2   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   N1   C11  H7
CONECT      N1     3 C4   C5   H8
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C5   C9   H12
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  N2
CONECT      N2     3 C2   C16  C17
CONECT      C17    3 N2   C18  O1
CONECT      C18    4 C17  H16  H17  H18
CONECT      O1     1 C17
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  H22
CONECT      C25    3 C22  O2   O3
CONECT      O2     1 C25
CONECT      O3     2 C25  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 O3
END   
HET    73B             54
HETNAM     73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-
HETNAM   2 73B 1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
FORMUL      73B    C25 H23 Cl1 N2 O3

RESIDUE   73C     26
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   OG   H5   H6
CONECT      OG     2 CB   C1
CONECT      C1     4 OG   C2   H7   H8
CONECT      C2     4 C1   C3   H9   H3
CONECT      C3     4 C2   C4   H10  H15
CONECT      C4     4 C3   H11  H12  H13
CONECT      O1     2 C    H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 O1
CONECT      H3     1 C2
CONECT      H15    1 C3
END   
HET    73C             26
HETNAM     73C (2~{S})-2-azanyl-3-butoxy-propanoic acid
FORMUL      73C    C7 H15 N1 O3

RESIDUE   73D     22
CONECT      O11    1 C8
CONECT      C8     3 O11  C9   N7
CONECT      C9     3 C8   O12  C1
CONECT      O12    1 C9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C8   C6   C10
CONECT      C10    4 N7   C11  H7   H8
CONECT      C11    4 C10  H9   H10  H11
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
END   
HET    73D             22
HETNAM     73D 1-ethylindole-2,3-dione
FORMUL      73D    C10 H9 N1 O2

RESIDUE   73E     39
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O5   C1A  H1
CONECT      O5     2 C1   C5
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1A    3 C1   N5   N2
CONECT      N5     3 C1A  C4A  H12
CONECT      C4A    3 N5   N3   C6A
CONECT      N3     2 C4A  N2
CONECT      N2     2 C1A  N3
CONECT      C6A    3 C4A  C7   C11
CONECT      C7     3 C6A  C8   H13
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C6A  C10  H17
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H12    1 N5
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C11
END   
HET    73E             39
HETSYN     73E (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-
HETSYN   2 73E phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol
HETNAM     73E (1S)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-1H-1,2,4-triazo
HETNAM   2 73E l-5-yl]-D-glucitol
FORMUL      73E    C14 H17 N3 O5

RESIDUE   73F     32
CONECT      O10    1 C8
CONECT      C8     3 O10  C9   N7
CONECT      C9     3 C8   O11  C1
CONECT      O11    1 C9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C8   C6   C12
CONECT      C12    4 N7   C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C14  C18  H15
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    73F             32
HETNAM     73F 1-(2-phenylethyl)indole-2,3-dione
FORMUL      73F    C16 H13 N1 O2

RESIDUE   73G     34
CONECT      O10    1 C8
CONECT      C8     3 O10  C9   N7
CONECT      C9     3 C8   O11  C1
CONECT      O11    1 C9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C8   C6   CA
CONECT      CA     4 N7   C    H7   H8
CONECT      C      3 CA   O    O12
CONECT      O      1 C
CONECT      O12    2 C    C13
CONECT      C13    4 O12  C14  H9   H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    4 C15  H15  H16  H17
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 CA
CONECT      H8     1 CA
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
END   
HET    73G             34
HETNAM     73G butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate
FORMUL      73G    C14 H15 N1 O4

RESIDUE   73H     32
CONECT      O11    1 C8
CONECT      C8     3 O11  C9   N7
CONECT      C9     3 C8   O12  C1
CONECT      O12    1 C9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   F10  C4
CONECT      F10    1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C8   C6   C13
CONECT      C13    4 N7   C14  H6   H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C15  C19  H14
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
END   
HET    73H             32
HETNAM     73H 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione
FORMUL      73H    C16 H12 F1 N1 O2

RESIDUE   73I     59
CONECT      C10    3 C17  C21  H1
CONECT      C13    4 C03  O01  C23  H2
CONECT      C15    3 C05  C06  C23
CONECT      C17    3 C10  C09  H3
CONECT      C20    3 C09  C25  H4
CONECT      C21    3 C10  C25  C14
CONECT      C22    3 C07  N01  C18
CONECT      C24    3 C07  C16  H5
CONECT      C26    4 O01  C11  C14  H6
CONECT      C01    4 F01  F02  F03  C19
CONECT      C02    3 C04  C05  H7
CONECT      C03    4 C13  C11  H8   H9
CONECT      F01    1 C01
CONECT      C04    3 C02  C08  O05
CONECT      O01    2 C13  C26
CONECT      C05    3 C15  C02  H10
CONECT      C06    3 C15  C08  H11
CONECT      F02    1 C01
CONECT      F03    1 C01
CONECT      C07    3 C22  C24  H12
CONECT      O02    2 C16  H13
CONECT      C08    3 C04  C06  H14
CONECT      O03    1 S01
CONECT      C09    3 C17  C20  O06
CONECT      C11    4 C26  C03  S01  H15
CONECT      C12    3 C16  C18  H16
CONECT      O04    1 S01
CONECT      N01    3 C22  S01  C19
CONECT      C16    3 C24  O02  C12
CONECT      S01    4 O03  C11  O04  N01
CONECT      C19    4 C01  N01  H17  H18
CONECT      O05    2 C04  H19
CONECT      C23    3 C13  C15  C14
CONECT      O06    2 C09  H21
CONECT      C25    3 C20  C21  H22
CONECT      C14    3 C21  C26  C23
CONECT      C18    3 C22  C12  H24
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 O02
CONECT      H14    1 C08
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 O05
CONECT      H21    1 O06
CONECT      H22    1 C25
CONECT      H24    1 C18
END   
HET    73I             59
HETNAM     73I (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-t
HETNAM   2 73I rifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
FORMUL      73I    C26 H22 F3 N1 O6 S1

RESIDUE   73J     53
CONECT      C4     3 C8   C10  C1
CONECT      C6     3 C7   N5   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C8   N3   N5
CONECT      C10    3 C4   N11  O12
CONECT      N3     2 C9   C2
CONECT      C13    3 C15  C18  H3
CONECT      C14    3 C15  C16  H4
CONECT      C15    3 C13  C14  H5
CONECT      C1     3 C4   C2   H6
CONECT      C2     3 N3   C1   H7
CONECT      N5     3 C6   C9   H8
CONECT      N11    3 C10  C19  H9
CONECT      O12    1 C10
CONECT      C16    3 C14  C17  H10
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C13  C17  C19
CONECT      C19    4 N11  C18  C21  H11
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C19  C20  C22
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C25  N27  N28
CONECT      N27    3 C26  C30  H15
CONECT      N28    2 C26  C29
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 N27  C29  C31
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C32  C34  F35
CONECT      C34    3 C29  C33  H19
CONECT      F35    1 C33
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 N5
CONECT      H9     1 N11
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 N27
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C34
END   
HET    73J             53
HETNAM     73J ~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9
HETNAM   2 73J ~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carbo
HETNAM   3 73J xamide
FORMUL      73J    C28 H18 F1 N5 O1

RESIDUE   73K     41
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   N4   N10
CONECT      C12    3 N4   N11  H2
CONECT      C13    3 C14  C9   O17
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  O17  H5
CONECT      C18    3 C19  C7   H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C7   H9
CONECT      C25    4 S23  H10  H11  H12
CONECT      N4     3 C3   C12  C5
CONECT      C5     3 N4   N6   N8
CONECT      N6     2 C1   C5
CONECT      C7     3 C2   C18  C22
CONECT      N8     3 C5   C9   H13
CONECT      C9     4 C13  N8   H14  H15
CONECT      N10    2 C3   N11
CONECT      N11    2 C12  N10
CONECT      O17    2 C13  C16
CONECT      S23    4 C20  C25  O24  O26
CONECT      O24    1 S23
CONECT      O26    1 S23
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 N8
CONECT      H14    1 C9
CONECT      H15    1 C9
END   
HET    73K             41
HETNAM     73K N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]
HETNAM   2 73K triazolo[4,3-c]pyrimidin-5-amine
FORMUL      73K    C17 H15 N5 O3 S1

RESIDUE   73L     63
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C5   S
CONECT      C3     3 S    C4   N
CONECT      C7     3 C8   C6   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  S1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C6
CONECT      C12    3 C11  O    N2
CONECT      C13    3 N2   O1   N1
CONECT      C14    4 C15  N2   H11  H12
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  N3   H13
CONECT      C19    4 C20  C21  C22  N5
CONECT      C20    4 C19  C21  H20  H19
CONECT      C21    4 C19  C20  H21  H22
CONECT      C22    4 C19  H25  H24  H23
CONECT      O3     2 S1   H26
CONECT      S1     4 C9   O3   O2   N5
CONECT      O2     2 S1   H27
CONECT      N5     3 C19  S1   H18
CONECT      C6     3 C7   C11  N1
CONECT      O      1 C12
CONECT      N2     3 C12  C13  C14
CONECT      C17    3 C15  N4   H14
CONECT      N4     3 C17  C18  N3
CONECT      C18    4 N4   H17  H16  H15
CONECT      N3     2 C16  N4
CONECT      O1     1 C13
CONECT      N1     3 C13  C6   C5
CONECT      C5     4 C2   N1   H6   H7
CONECT      S      2 C2   C3
CONECT      C4     4 C3   H3   H5   H4
CONECT      N      2 C1   C3
CONECT      C      4 C1   H1   H2   H
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H25    1 C22
CONECT      H24    1 C22
CONECT      H23    1 C22
CONECT      H26    1 O3
CONECT      H27    1 O2
CONECT      H18    1 N5
CONECT      H14    1 C17
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H15    1 C18
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H3     1 C4
CONECT      H5     1 C4
CONECT      H4     1 C4
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
END   
HET    73L             63
HETNAM     73L 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methyl
HETNAM   2 73L cyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1
HETNAM   3 73L -methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
FORMUL      73L    C23 H28 N6 O4 S2

RESIDUE   73M     10
CONECT      N1     3 PT1  H1   H2
CONECT      N2     3 PT1  H3   H4
CONECT      O2     2 PT1  H5
CONECT      PT1    4 N1   N2   O2   CL1
CONECT      CL1    1 PT1
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 O2
END   
HET    73M             10
HETNAM     73M bis(azanyl)-chloranyl-oxidanyl-platinum
FORMUL      73M    Cl1 H5 N2 O1 Pt1

RESIDUE   73N     29
CONECT      C2     3 N1   N3   N4
CONECT      C9     4 C12  C6   H1   H2
CONECT      C12    4 C9   C20  N23  H3
CONECT      C20    3 C12  O21  O22
CONECT      N23    3 C12  C25  H4
CONECT      N1     3 C2   H5   H6
CONECT      N3     2 C2   H7
CONECT      N4     3 C2   C5   H9
CONECT      C5     4 N4   C6   H10  H11
CONECT      C6     4 C9   C5   H12  H13
CONECT      O21    2 C20  H14
CONECT      O22    1 C20
CONECT      C25    3 N23  O26  OXT
CONECT      O26    1 C25
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 N23
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 N3
CONECT      H9     1 N4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 O21
CONECT      OXT    2 C25  H8
CONECT      H8     1 OXT
END   
HET    73N             29
HETNAM     73N (2~{S})-5-carbamimidamido-2-(carboxyamino)pentanoic aci
HETNAM   2 73N d
FORMUL      73N    C7 H14 N4 O4

RESIDUE   73O     27
CONECT      N49    3 C50  H1   H2
CONECT      C50    4 N49  C51  C52  H4
CONECT      C51    3 C50  O85  O1
CONECT      C52    4 C50  C54  H5   H6
CONECT      C54    4 C52  C57  H7   H8
CONECT      C57    3 C54  C60  C64
CONECT      C60    3 C57  C61  H9
CONECT      C61    3 C60  C62  H10
CONECT      C62    3 C61  C63  O69
CONECT      C63    3 C62  C64  H11
CONECT      C64    3 C57  C63  H12
CONECT      O69    2 C62  H13
CONECT      O85    1 C51
CONECT      O1     2 C51  H14
CONECT      H1     1 N49
CONECT      H2     1 N49
CONECT      H4     1 C50
CONECT      H5     1 C52
CONECT      H6     1 C52
CONECT      H7     1 C54
CONECT      H8     1 C54
CONECT      H9     1 C60
CONECT      H10    1 C61
CONECT      H11    1 C63
CONECT      H12    1 C64
CONECT      H13    1 O69
CONECT      H14    1 O1
END   
HET    73O             27
HETNAM     73O (2~{S})-2-azanyl-4-(4-hydroxyphenyl)butanoic acid
FORMUL      73O    C10 H13 N1 O3

RESIDUE   73P     27
CONECT      C1     4 C5   N1   H1   H2
CONECT      C9     4 C12  C6   H3   H4
CONECT      C12    4 C9   C20  N23  H5
CONECT      C20    3 C12  O22  O21
CONECT      N23    3 C12  C25  H6
CONECT      C25    3 N23  O26  OXT
CONECT      O26    1 C25
CONECT      O22    1 C20
CONECT      O21    2 C20  H8
CONECT      C6     4 C9   C5   H9   H10
CONECT      C5     4 C1   C6   H11  H12
CONECT      N1     3 C1   H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 N23
CONECT      H8     1 O21
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      OXT    2 C25  H7
CONECT      H7     1 OXT
END   
HET    73P             27
HETNAM     73P (2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid
FORMUL      73P    C7 H14 N2 O4

RESIDUE   73Q     28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   N1   C12
CONECT      N1     2 C2   N2
CONECT      N2     3 N1   C3   C4
CONECT      C3     4 N2   H31  H32  H33
CONECT      C4     3 N2   N3   C12
CONECT      N3     3 C4   O1   C5
CONECT      O1     2 N3   HO1
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   CL   C9
CONECT      CL     1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O2   C12
CONECT      O2     1 C11
CONECT      C12    3 C2   C4   C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    73Q             28
HETNAM     73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO
HETNAM   2 73Q [3,4-B]QUINOLIN-4-ONE
FORMUL      73Q    C12 H10 Cl1 N3 O2

RESIDUE   73R     71
CONECT      C1     3 C2   C8   N6
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      C5     3 N4   N6   H1
CONECT      C8     3 C1   C9   H2
CONECT      C9     3 C8   C12  H3
CONECT      C12    3 C9   C13  CAP
CONECT      C13    3 C2   C12  H4
CONECT      C14    4 C15  C18  N7   H5
CONECT      C15    3 C14  N16  O24
CONECT      C17    4 C18  N16  H6   H7
CONECT      C18    4 C14  C17  H8   H9
CONECT      CAP    4 C12  F32  F33  F34
CONECT      N4     2 C3   C5
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C14  H10
CONECT      N16    3 C15  C17  C26
CONECT      O24    1 C15
CONECT      C26    4 N16  C27  C31  H11
CONECT      C27    4 C26  C28  H12  H13
CONECT      C28    4 C27  C29  H14  H15
CONECT      C29    4 C28  C30  N38  H16
CONECT      C30    4 C29  C31  H17  H18
CONECT      C31    4 C26  C30  C35  H19
CONECT      C35    4 C31  C36  H20  H21
CONECT      C36    4 C35  C37  H22  H23
CONECT      C37    4 C36  H24  H25  H26
CONECT      N38    3 C29  C39  C40
CONECT      C39    4 N38  H28  H29  H30
CONECT      C40    4 N38  C41  C42  H31
CONECT      C41    4 C40  H32  H33  H34
CONECT      C42    4 C40  H35  H36  H37
CONECT      F32    1 CAP
CONECT      F33    1 CAP
CONECT      F34    1 CAP
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 N7
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C42
CONECT      H36    1 C42
CONECT      H37    1 C42
END   
HET    73R             71
HETNAM     73R (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propy
HETNAM   2 73R lcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]ami
HETNAM   3 73R no}pyrrolidin-2-one
FORMUL      73R    C26 H36 F3 N5 O1

RESIDUE   73S     49
CONECT      C4     3 C5   N3   H1
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C5   N1   C7
CONECT      N1     2 C6   C2
CONECT      C7     3 C6   O8   N9
CONECT      C12    3 C13  C15  H2
CONECT      N3     2 C4   C2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C17  H4
CONECT      O8     1 C7
CONECT      C15    3 C12  C16  H5
CONECT      C2     3 N1   N3   N11
CONECT      N9     3 C7   C18  H6
CONECT      CL     1 C5
CONECT      N11    3 C2   H7   H8
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C14  C16  C18
CONECT      C18    4 N9   C17  C20  H9
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C18  C19  C21
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C19  C23  C25
CONECT      C25    3 C24  N26  N27
CONECT      N26    3 C25  C29  H13
CONECT      N27    2 C25  C28
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 N26  C28  C30
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  N32  H16
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H17
CONECT      H1     1 C4
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 N9
CONECT      H7     1 N11
CONECT      H8     1 N11
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 N26
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C33
END   
HET    73S             49
HETNAM     73S 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5
HETNAM   2 73S -c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carbox
HETNAM   3 73S amide
FORMUL      73S    C24 H16 Cl1 N7 O1

RESIDUE   73T     72
CONECT      C13    4 C12  C9   H50  H51
CONECT      C18    3 C19  C23  C3
CONECT      C15    3 C6   O16  N17
CONECT      C19    3 C18  C20  H54
CONECT      C20    3 C19  C21  H55
CONECT      C21    3 C20  C22  H56
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C18  C22  C41
CONECT      C11    4 C12  C10  C14  H47
CONECT      C12    4 C13  C11  H49  H48
CONECT      C34    3 C33  C29  H60
CONECT      C33    3 C34  C32  H59
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C18  C2   C4
CONECT      C4     3 C3   C5   F38
CONECT      C5     3 C4   C6   H43
CONECT      C6     3 C15  C1   C5
CONECT      N7     3 C1   C8   H44
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C13  C2   C8
CONECT      C10    4 C11  C8   H46  H45
CONECT      C14    4 C11  O24  C39  C40
CONECT      O16    1 C15
CONECT      N17    3 C15  H53  H52
CONECT      O24    2 C14  H57
CONECT      N25    3 C22  C26  C30
CONECT      C26    3 N25  N27  O36
CONECT      N27    3 C26  C28  C42
CONECT      C28    3 N27  C29  C31
CONECT      C29    3 C34  C28  C30
CONECT      C30    3 N25  C29  O37
CONECT      C31    3 C28  C32  F35
CONECT      C32    3 C33  C31  H58
CONECT      F35    1 C31
CONECT      O36    1 C26
CONECT      O37    1 C30
CONECT      F38    1 C4
CONECT      C39    4 C14  H61  H62  H63
CONECT      C40    4 C14  H64  H65  H66
CONECT      C41    4 C23  H68  H69  H67
CONECT      C42    4 N27  H70  H71  H72
CONECT      H50    1 C13
CONECT      H51    1 C13
CONECT      H54    1 C19
CONECT      H55    1 C20
CONECT      H56    1 C21
CONECT      H47    1 C11
CONECT      H49    1 C12
CONECT      H48    1 C12
CONECT      H60    1 C34
CONECT      H59    1 C33
CONECT      H43    1 C5
CONECT      H44    1 N7
CONECT      H46    1 C10
CONECT      H45    1 C10
CONECT      H53    1 N17
CONECT      H52    1 N17
CONECT      H57    1 O24
CONECT      H58    1 C32
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C39
CONECT      H64    1 C40
CONECT      H65    1 C40
CONECT      H66    1 C40
CONECT      H68    1 C41
CONECT      H69    1 C41
CONECT      H67    1 C41
CONECT      H70    1 C42
CONECT      H71    1 C42
CONECT      H72    1 C42
END   
HET    73T             72
HETSYN     73T (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dih
HETSYN   2 73T ydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypr
HETSYN   3 73T opan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamid
HETSYN   4 73T e
HETNAM     73T 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-
HETNAM   2 73T dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hy
HETNAM   3 73T droxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-car
HETNAM   4 73T boxamide
FORMUL      73T    C32 H30 F2 N4 O4

RESIDUE   73U     40
CONECT      C10    3 C05  C09  H1
CONECT      C13    3 C12  C14  N18
CONECT      C15    4 C14  H2   H3   H4
CONECT      C17    3 C11  C16  H5
CONECT      C20    3 C19  O21  N22
CONECT      C02    4 N04  H6   H7   H8
CONECT      N04    3 C02  C05  H9
CONECT      C05    3 C10  N04  C06
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C17  C08  C12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C17  C14  H14
CONECT      N18    3 C13  C19  S23
CONECT      C19    4 C20  N18  H15  H16
CONECT      O21    1 C20
CONECT      N22    3 C20  S23  H17
CONECT      S23    4 N18  N22  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 N04
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 N22
END   
HET    73U             40
HETNAM     73U 5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lamb
HETNAM   2 73U da~6~,2,5-thiadiazolidine-1,1,3-trione
FORMUL      73U    C16 H17 N3 O3 S1

RESIDUE   73V     69
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HN3
CONECT      C10    3 C15  C11  C9
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C9     4 C10  O7   H91  H92
CONECT      O1     2 C3   C2
CONECT      C3     4 O1   C4   C2   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      C2     4 O1   C3   C16  H2
CONECT      C16    3 N3   C2   O2
CONECT      O2     1 C16
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C20  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C20    4 C5   C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22 H231 H232 H233
CONECT      N2     3 C6   C7   C24
CONECT      C7     4 N2   C8   C26  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C9   C8
CONECT      O6     1 C8
CONECT      C26    4 C7   C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 N2   C25 H241 H242
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H7     1 C7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    73V             69
HETSYN     73V CA073; N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 73V L-ISOLEUCYL-L-PROLINE BENZYL ESTER
HETNAM     73V BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 73V }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      73V    C25 H35 N3 O6

RESIDUE   73W     35
CONECT      O2     1 C2
CONECT      C2     3 O2   N1   N3
CONECT      P      4 O5'  SP1  SP2  O1
CONECT      C4     3 C5   N3   N4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      C1'    4 C2'  N1   O4'  H3
CONECT      C2'    4 C1'  C3'  O2'  H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      N1     3 C2   C6   C1'
CONECT      N3     2 C2   C4
CONECT      N4     3 C4   H9   H10
CONECT      O2'    2 C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 P    C5'
CONECT      SP1    2 P    H13
CONECT      SP2    1 P
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C1'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 N4
CONECT      H10    1 N4
CONECT      H11    1 O2'
CONECT      H12    1 O3'
CONECT      H13    1 SP1
CONECT      O1     2 P    H16
xxCONECT      H16    1 O1
END   
HET    73W             35
HETNAM     73W 5'-O-[(dithiophosphono)]cytidine
FORMUL      73W    C9 H14 N3 O6 P1 S2

RESIDUE   73X     38
CONECT      C12    3 N3   N5   N2
CONECT      C13    3 C10  N4   N3
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C1   C3
CONECT      C1     3 C2   C    H1
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C    N
CONECT      C      3 C1   C5   H3
CONECT      N      3 C5   C9   C6
CONECT      C9     4 N    C8   H4   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   C10
CONECT      C7     4 N1   C6   H8   H9
CONECT      C6     4 N    C7   H10  H11
CONECT      C10    3 C13  N1   C11
CONECT      N4     3 C13  H12  H13
CONECT      N3     2 C12  C13
CONECT      N5     3 C12  H14  H15
CONECT      N2     2 C12  C11
CONECT      C11    3 C10  N2   H16
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 N5
CONECT      H15    1 N5
CONECT      H16    1 C11
END   
HET    73X             38
HETNAM     73X 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-
HETNAM   2 73X diamine
FORMUL      73X    C14 H16 Cl2 N6

RESIDUE   73Y     54
CONECT      C4     3 C5   C2   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   C9   N14  H2
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C8   C12  C15
CONECT      C15    3 C13  C27  C29
CONECT      C1     3 C6   C3   H6
CONECT      C2     3 C4   C3   H7
CONECT      C3     3 C1   C2   H8
CONECT      N14    3 C7   C25  H9
CONECT      C16    3 C17  C19  BR3
CONECT      C17    3 C16  N18  H10
CONECT      N18    2 C17  C21
CONECT      C19    3 C16  C20  C25
CONECT      C20    3 C19  C21  N24
CONECT      C21    3 N18  C20  N22
CONECT      N22    3 C21  C23  H11
CONECT      C23    3 N22  N24  H12
CONECT      N24    2 C20  C23
CONECT      C25    3 N14  C19  O26
CONECT      O26    1 C25
CONECT      C27    3 C15  C31  H14
CONECT      N28    2 C29  C30
CONECT      C29    3 C15  N28  H15
CONECT      C30    3 N28  C31  C35
CONECT      C31    3 C27  C30  C32
CONECT      C32    3 C31  C33  H16
CONECT      C33    3 C32  C34  H17
CONECT      C34    3 C33  C35  H18
CONECT      C35    3 C30  C34  H19
CONECT      BR3    1 C16
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 N14
CONECT      H10    1 C17
CONECT      H11    1 N22
CONECT      H12    1 C23
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C35
END   
HET    73Y             54
HETNAM     73Y 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-
HETNAM   2 73Y 9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide
FORMUL      73Y    C29 H18 Br1 N5 O1

RESIDUE   73Z     59
CONECT      C4     3 C5   C1   O10
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 C9   N7   H1
CONECT      C9     3 C5   C8   C13
CONECT      C11    4 C2   H2   H3   H4
CONECT      C12    4 C2   H5   H6   H7
CONECT      C13    4 C9   H8   H9   H10
CONECT      C14    3 C15  N7   C19
CONECT      C15    3 C14  C16  H11
CONECT      C1     4 C4   C2   H12  H13
CONECT      C2     4 C11  C12  C1   C3
CONECT      C3     4 C6   C2   H14  H15
CONECT      N7     3 C6   C8   C14
CONECT      O10    1 C4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C14  C18  H17
CONECT      C20    3 C17  N29  O30
CONECT      N21    3 C18  C22  H18
CONECT      C22    4 N21  C23  C27  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    4 C23  C25  H22  H23
CONECT      C25    3 C24  C26  O28
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C22  C26  H26  H27
CONECT      O28    1 C25
CONECT      N29    3 C20  H28  H29
CONECT      O30    1 C20
CONECT      H1     1 C8
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 N21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 N29
CONECT      H29    1 N29
END   
HET    73Z             59
HETNAM     73Z 2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl
HETNAM   2 73Z -4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
FORMUL      73Z    C24 H29 N3 O3

RESIDUE   740     59
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     3 C7   N9   O24
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  C18
CONECT      N11    2 C10  N12
CONECT      N12    3 N11  C13  H12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C10  C13  C17
CONECT      N19    3 C16  C22  S1
CONECT      C22    4 N19  C9  H221 H222
CONECT      O24    1 C8
CONECT      C9     4 C22  C12  H91  H92
CONECT      S1     4 N19  C12  O2   O3
CONECT      C12    4 C9   S1  H121 H122
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C11    4 N1   C23 H111 H112
CONECT      N1     3 C1   C11  C19
CONECT      C19    4 N1   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C23 H211 H212
CONECT      C23    4 C11  C21 H231 H232
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN9    1 N9
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    740             59
HETNAM     740 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-
HETNAM   2 740 2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
FORMUL      740    C23 H27 N5 O3 S1

RESIDUE   741     67
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  C32
CONECT      C10    3 C5   C9   N17
CONECT      O11    2 C1   C16
CONECT      O12    2 C2   C13
CONECT      C13    4 O12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N34  H15 H15A
CONECT      C16    4 O11  H16 H16A H16B
CONECT      N17    3 C10  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  S25
CONECT      C22    3 C21  C23 CL24
CONECT      C23    3 C18  C22  H23
CONECT     CL24    1 C22
CONECT      S25    2 C21  C26
CONECT      C26    3 S25  N27  N30
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C26  C29  C31
CONECT      C31    4 N30  H31 H31A H31B
CONECT      C32    2 C9   N33
CONECT      N33    1 C32
CONECT      N34    3 C15  C35  C36
CONECT      C35    4 N34  C37  H35 H35A
CONECT      C36    4 N34  H36 H36A H36B
CONECT      C37    4 C35  O38  H37 H37A
CONECT      O38    2 C37 HO38
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO38    1 O38
END   
HET    741             67
HETNAM     741 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]a
HETNAM   2 741 mino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-meth
HETNAM   3 741 oxy-quinoline-3-carbonitrile
FORMUL      741    C27 H29 Cl1 N6 O3 S1

RESIDUE   742     63
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  PAY HAT1 HAT2
CONECT      PAY    4 CAT  CAB  CAC  CAU
CONECT      CAB    4 PAY HAB1 HAB2 HAB3
CONECT      CAC    4 PAY HAC1 HAC2 HAC3
CONECT      CAU    4 PAY  CAV HAU1 HAU2
CONECT      CAV    4 CAU  PAX  PAW  HAV
CONECT      PAX    4 CAV  OAH  OAI  OAE
CONECT      OAH    2 PAX HOAH
CONECT      OAI    2 PAX HOAI
CONECT      OAE    1 PAX
CONECT      PAW    4 CAV  OAF  OAG  OAD
CONECT      OAF    1 PAW
CONECT      OAG    2 PAW HOAG
CONECT      OAD    2 PAW HOAD
xxCONECT     HOAH    1 OAH
xxCONECT     HOAI    1 OAI
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAD    1 OAD
END   
HET    742             63
HETNAM     742 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
FORMUL      742    C16 H38 O6 P3 1+

RESIDUE   743     59
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10  O14  H13 H13A
CONECT      O14    2 C13  N15
CONECT      N15    2 O14  C16
CONECT      C16    3 N15  C17  C26
CONECT      C17    4 C16  C18  C22  H17
CONECT      C18    3 C17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21  C24  C25
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C17  C21  O22
CONECT      O22    1 C22
CONECT      C23    2 C19  N23
CONECT      N23    1 C23
CONECT      C24    4 C20  H24 H24A H24B
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C16  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    743             59
HETNAM     743 (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]buta
HETNAM   2 743 nimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
FORMUL      743    C26 H27 F1 N2 O3

RESIDUE   744     46
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C23  C19
CONECT      C23    4 C20 H231 H232 H233
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  CL1  C16
CONECT      CL1    1 C17
CONECT      C16    3 C15  C17  H16
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    744             46
HETNAM     744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR
HETNAM   2 744 OLIDINE-3-CARBOXAMIDE
FORMUL      744    C18 H23 Cl1 N2 O2

RESIDUE   745     40
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C4   C12  H13
CONECT      C17    3 C12  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      C23    4 C1   C24  C7   H23
CONECT      C24    4 C23  C25  C7   H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C7     4 C23  C24  H71  H72
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    745             40
HETNAM     745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDI
HETNAM   2 745 NE
FORMUL      745    C20 H18 N2

RESIDUE   746     80
CONECT      C1     3 C2   C9   C11
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   C5   N19
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C1   C7   H9
CONECT      C11    3 C1   N12  C17
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N47
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C60
CONECT      C17    3 C11  N16  H17
CONECT      N19    3 C4   C21 HN19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C31
CONECT      C24    3 C23  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C31  H29
CONECT      C31    3 C23  C29  H31
CONECT      C33    4 C28  C34  C38  C42
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C38    4 C33  H38 H38A H38B
CONECT      C42    4 C33  H42 H42A H42B
CONECT      C46    3 N47  C48  C52
CONECT      N47    3 C13  C46 HN47
CONECT      C48    3 C46  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  C71
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C46  C51  H52
CONECT      C60    4 N16  H60 H60A H60B
CONECT      C71    3 C50  O72  N83
CONECT      O72    1 C71
CONECT      C81    4 C82  O86  H81 H81A
CONECT      C82    4 C81  N83  H82 H82A
CONECT      N83    3 C71  C82  C84
CONECT      C84    4 N83  C85  H84 H84A
CONECT      C85    4 C84  O86  H85 H85A
CONECT      O86    2 C81  C85
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT     HN47    1 N47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     H60B    1 C60
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT      H85    1 C85
CONECT     H85A    1 C85
END   
HET    746             80
HETSYN     746 CGI1746
HETNAM     746 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4
HETNAM   2 746 -ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl
HETNAM   3 746 )phenyl]benzamide
FORMUL      746    C34 H37 N5 O4

RESIDUE   747     29
CONECT      F1     1 C2
CONECT      C2     3 F1   C1   C3
CONECT      C1     3 C2   O1   C
CONECT      O1     2 C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H3
CONECT      C      3 C1   C5   F
CONECT      F      1 C
CONECT      C6     3 C4   C7   H4
CONECT      C7     3 C6   C10  N13
CONECT      C10    3 C7   O14  N15
CONECT      C12    3 N13  N15  C17
CONECT      N13    2 C7   C12
CONECT      O14    1 C10
CONECT      N15    3 C10  C12  C16
CONECT      C16    4 N15  H5   H6   H7
CONECT      C17    3 C12  N18  H8
CONECT      N18    2 C17  O19
CONECT      O19    2 N18  H9
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 O19
END   
HET    747             29
HETNAM     747 (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(
HETNAM   2 747 E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidaz
HETNAM   3 747 ol-4-one
FORMUL      747    C12 H9 F2 N3 O3

RESIDUE   748     78
CONECT      C4     3 C5   N3   CBM
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NBE
CONECT      CAA    4 CBI  H3   H4   H5
CONECT      CAB    4 NBQ  H6   H7   H8
CONECT      CAC    4 NBQ  H9   H10  H11
CONECT      CAF    3 CAH  CAK  H12
CONECT      CAG    3 CAI  CAL  H13
CONECT      CAH    3 CAF  NAZ  H14
CONECT      CAI    3 CAG  NBA  H15
CONECT      CAK    3 CAF  CBL  H16
CONECT      CAL    3 CAG  CBM  H17
CONECT      CAM    3 CAR  CBH  H18
CONECT      CAN    3 CAS  CBH  H19
CONECT      CAO    3 CAQ  CBI  H20
CONECT      CAQ    3 CAO  CBJ  H21
CONECT      CAR    3 CAM  CBK  H22
CONECT      CAS    3 CAN  CBK  H23
CONECT      CAT    3 CBL  NAZ  H24
CONECT      CAU    3 CBM  NBA  H25
CONECT      CAV    3 CBJ  CBO  H26
CONECT      CAW    4 CAX  NBQ  H27  H28
CONECT      CAX    4 CAW  NBR  H29  H30
CONECT      CAY    4 CBH  NBR  H31  H32
CONECT      CBF    3 CBK  NBD  OAD
CONECT      CBG    3 CBL  NBR  OAE
CONECT      CBH    3 CAM  CAN  CAY
CONECT      CBI    3 CAA  CAO  CBO
CONECT      CBJ    3 CAQ  CAV  NBD
CONECT      CBK    3 CAR  CAS  CBF
CONECT      CBL    3 CAK  CAT  CBG
CONECT      CBM    3 C4   CAL  CAU
CONECT      CBO    3 CAV  CBI  NBE
CONECT      NAZ    2 CAH  CAT
CONECT      NBA    2 CAI  CAU
CONECT      NBD    3 CBF  CBJ  H33
CONECT      NBE    3 C2   CBO  H34
CONECT      NBQ    3 CAB  CAC  CAW
CONECT      NBR    3 CAX  CAY  CBG
CONECT      OAD    1 CBF
CONECT      OAE    1 CBG
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAF
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAQ
CONECT      H22    1 CAR
CONECT      H23    1 CAS
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CAV
CONECT      H27    1 CAW
CONECT      H28    1 CAW
CONECT      H29    1 CAX
CONECT      H30    1 CAX
CONECT      H31    1 CAY
CONECT      H32    1 CAY
CONECT      H33    1 NBD
CONECT      H34    1 NBE
END   
HET    748             78
HETNAM     748 N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyrid
HETNAM   2 748 in-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]met
HETNAM   3 748 hyl]pyridine-3-carboxamide
FORMUL      748    C34 H34 N8 O2

RESIDUE   749     67
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAC    4 CAX  HAC HACA HACB
CONECT      CAD    4 CAX  HAD HADA HADB
CONECT      CAE    4 CAY  HAE HAEA HAEB
CONECT      CAF    4 CAZ  HAF HAFA HAFB
CONECT      OAG    1 PBB
CONECT      OAH    2 PBC HOAH
CONECT      OAI    2 PBB HOAI
CONECT      OAJ    2 PBB HOAJ
CONECT      OAK    1 PBC
CONECT      OAL    2 PBC HOAL
CONECT      CAM    3 CAQ  CAW  HAM
CONECT      CAN    3 CAR  CAX  HAN
CONECT      CAO    3 CAS  CAY  HAO
CONECT      CAP    3 CAT  CAZ  HAP
CONECT      CAQ    4 CAM  CAU  HAQ HAQA
CONECT      CAR    4 CAN  CAV  HAR HARA
CONECT      CAS    4 CAO  CBA  HAS HASA
CONECT      CAT    4 CAP  CBA  HAT HATA
CONECT      CAU    4 CAQ  CAY  HAU HAUA
CONECT      CAV    4 CAR  CAZ  HAV HAVA
CONECT      CAW    3 CAA  CAB  CAM
CONECT      CAX    3 CAC  CAD  CAN
CONECT      CAY    3 CAE  CAO  CAU
CONECT      CAZ    3 CAF  CAP  CAV
CONECT      CBA    4 CAS  CAT  PBB  PBC
CONECT      PBB    4 OAG  OAI  OAJ  CBA
CONECT      PBC    4 OAH  OAK  OAL  CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
xxCONECT     HOAH    1 OAH
xxCONECT     HOAI    1 OAI
xxCONECT     HOAJ    1 OAJ
xxCONECT     HOAL    1 OAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    749             67
HETNAM     749 [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetr
HETNAM   2 749 aene-9,9-diyl]bis(phosphonic acid)
FORMUL      749    C21 H38 O6 P2

RESIDUE   74A     87
CONECT      C1     3 N1   O1   C15
CONECT      F1     1 C17
CONECT      N1     3 C1   C9   C22
CONECT      O1     1 C1
CONECT      C2     3 C3   C10  C13
CONECT      F2     1 C18
CONECT      N2     3 C4   C6   HN2
CONECT      O2     1 C3
CONECT      C3     3 C2   O2   N4
CONECT      N3     3 C5   C23  HN3
CONECT      O3     1 C4
CONECT      C4     3 N2   O3   C7
CONECT      N4     3 C3   C24  C25
CONECT      O4     2 C8   HO4
CONECT      C5     4 N3   C8   C9   H5
CONECT      C6     4 N2   C8   C12  H6
CONECT      C7     3 C4   C10  C14
CONECT      C8     4 O4   C5   C6   H8
CONECT      C9     4 N1   C5   H9   H9A
CONECT      C10    3 C2   C7   H10
CONECT      C11    3 C12  C20  C21
CONECT      C12    4 C6   C11  H12 H12A
CONECT      C13    3 C2   C19  H13
CONECT      C14    3 C7   C19  H14
CONECT      C15    3 C1   C26  C27
CONECT      C16    3 C17  C18  H16
CONECT      C17    3 F1   C16  C20
CONECT      C18    3 F2   C16  C21
CONECT      C19    3 C13  C14  C28
CONECT      C20    3 C11  C17  H20
CONECT      C21    3 C11  C18  H21
CONECT      C22    4 N1   C23  H22 H22A
CONECT      C23    4 N3   C22  H23 H23A
CONECT      C24    4 N4   C29  H24 H24A
CONECT      C25    4 N4   C30  H25 H25A
CONECT      C26    3 C15  C34  H26
CONECT      C27    3 C15  C33  H27
CONECT      C28    4 C19  H28 H28A H28B
CONECT      C29    4 C24  C31  H29 H29A
CONECT      C30    4 C25  C32  H30 H30A
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C30  H32 H32A H32B
CONECT      C33    3 C27  C35  H33
CONECT      C34    3 C26  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    74A             87
HETNAM     74A N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-
HETNAM   2 74A (phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr
HETNAM   3 74A opylbenzene-1,3-dicarboxamide
FORMUL      74A    C35 H42 F2 N4 O4

RESIDUE   74B     47
CONECT      O1     2 C8   C9
CONECT      C2     3 C3   C1   C15
CONECT      C3     3 C2   C4   F3
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   F2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   C8   C11  N1
CONECT      C10    4 C9   C11  H2   H3
CONECT      C12    4 C11  S1   H4   H5
CONECT      C13    3 S1   N1   N2
CONECT      C16    4 C17  N3   H6   H7
CONECT      C17    4 C16  F4   F5   F6
CONECT      C14    4 C9   F1   H8   H9
CONECT      C8     4 O1   C7   H10  H11
CONECT      C1     3 C2   C6   H12
CONECT      C9     4 O1   C10  C14  H13
CONECT      C11    4 C7   C10  C12  H14
CONECT      S1     2 C12  C13
CONECT      N1     2 C7   C13
CONECT      N2     3 C13  H15  H16
CONECT      F1     1 C14
CONECT      F2     1 C5
CONECT      F3     1 C3
CONECT      C15    4 C2   N3   H17  H18
CONECT      N3     3 C16  C15  H19
CONECT      F4     1 C17
CONECT      F5     1 C17
CONECT      F6     1 C17
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C1
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 N2
CONECT      H16    1 N2
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 N3
END   
HET    74B             47
HETNAM     74B (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl
HETNAM   2 74B )amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-he
HETNAM   3 74B xahydropyrano[3,4-d][1,3]thiazin-2-amine
FORMUL      74B    C17 H19 F6 N3 O1 S1

RESIDUE   74C      4
CONECT      C      3 H2   H3   H4
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
END   
HET    74C              4
HETNAM     74C methyl radical
FORMUL      74C    C1 H3

RESIDUE   74D     73
CONECT      CBK    4 CBH  H1   H2   H3
CONECT      CBH    4 CBK  FBI  FBJ  CBG
CONECT      FBI    1 CBH
CONECT      FBJ    1 CBH
CONECT      CBG    4 CBH  NBD  H4   H5
CONECT      NBD    3 CBG  CBE  CBC
CONECT      CBE    4 NBD  CBF  H7   H8
CONECT      CBF    4 CBE  CBA  H9   H10
CONECT      CBC    4 NBD  CBB  H11  H12
CONECT      CBB    4 CBC  CBA  H13  H14
CONECT      CBA    4 CBF  CBB  CAY  H15
CONECT      CAY    4 CBA  CAZ  NAQ  H16
CONECT      CAZ    4 CAY  H17  H18  H19
CONECT      NAQ    3 CAY  CAP  CAR
CONECT      CAP    3 NAQ  CAX  CAN
CONECT      CAX    4 CAP  H20  H21  H22
CONECT      CAR    3 NAQ  CAT  CAS
CONECT      CAT    3 CAR  CAU  H23
CONECT      CAU    3 CAT  CAV  H24
CONECT      CAV    3 CAU  CAW  H25
CONECT      CAW    3 CAV  CAS  H26
CONECT      CAS    3 CAR  CAW  CAN
CONECT      CAN    3 CAP  CAS  CAM
CONECT      CAM    3 CAN  OAO  NAL
CONECT      OAO    1 CAM
CONECT      NAL    3 CAM  CAK  H27
CONECT      CAK    4 NAL  CAC  H28  H29
CONECT      CAC    4 CAK  CAD  CAB  H30
CONECT      CAD    3 CAC  OAH  NAE
CONECT      OAH    1 CAD
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAE  CAG  CAA
CONECT      CAG    4 CAF  H31  H32  H33
CONECT      CAA    3 CAF  CAB  H34
CONECT      CAB    3 CAC  CAA  OAI
CONECT      OAI    2 CAB  CAJ
CONECT      CAJ    4 OAI  H35  H36  H37
CONECT      H1     1 CBK
CONECT      H2     1 CBK
CONECT      H3     1 CBK
CONECT      H4     1 CBG
CONECT      H5     1 CBG
CONECT      H7     1 CBE
CONECT      H8     1 CBE
CONECT      H9     1 CBF
CONECT      H10    1 CBF
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CBA
CONECT      H16    1 CAY
CONECT      H17    1 CAZ
CONECT      H18    1 CAZ
CONECT      H19    1 CAZ
CONECT      H20    1 CAX
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H23    1 CAT
CONECT      H24    1 CAU
CONECT      H25    1 CAV
CONECT      H26    1 CAW
CONECT      H27    1 NAL
CONECT      H28    1 CAK
CONECT      H29    1 CAK
CONECT      H30    1 CAC
CONECT      H31    1 CAG
CONECT      H32    1 CAG
CONECT      H33    1 CAG
CONECT      H34    1 CAA
CONECT      H35    1 CAJ
CONECT      H36    1 CAJ
CONECT      H37    1 CAJ
END   
HET    74D             73
HETNAM     74D 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-y
HETNAM   2 74D l]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H
HETNAM   3 74D }-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide
FORMUL      74D    C28 H36 F2 N4 O3

RESIDUE   74E     61
CONECT      C4     4 C1   C3   H1   H2
CONECT      C5     3 C6   C2   N9
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   C29
CONECT      C8     3 C7   N9   H3
CONECT      C10    4 C3   H4   H5   H6
CONECT      C11    4 C3   H7   H8   H9
CONECT      C13    3 C14  N9   C18
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C1     3 C4   C6   O12
CONECT      C2     4 C5   C3   H12  H13
CONECT      C3     4 C4   C10  C11  C2
CONECT      N9     3 C5   C8   C13
CONECT      O12    1 C1
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  N21
CONECT      C18    3 C13  C17  H14
CONECT      C19    3 C16  N20  O30
CONECT      N20    3 C19  H15  H16
CONECT      N21    3 C17  C22  H17
CONECT      C22    4 N21  C23  C27  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    4 C23  C25  H21  H22
CONECT      C25    4 C24  C26  O28  H23
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C22  C26  H26  H27
CONECT      O28    2 C25  H28
CONECT      C29    4 C7   H29  H30  H31
CONECT      O30    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C18
CONECT      H15    1 N20
CONECT      H16    1 N20
CONECT      H17    1 N21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
END   
HET    74E             61
HETNAM     74E 2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-ox
HETNAM   2 74E idanylidene-5,7-dihydroindol-1-yl)benzamide
FORMUL      74E    C24 H31 N3 O3

RESIDUE   74F     52
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C6   H3
CONECT      C7     3 N26  C4   C6
CONECT      C8     3 C11  C5   N22
CONECT      C9     3 C10  N26  N22
CONECT      C10    3 C9   N29  N20
CONECT      C11    3 C8   N23  N24
CONECT      C12    3 C19  N23  N27
CONECT      C13    4 C15  N28  H4   H5
CONECT      C14    4 C16  N28  H6   H7
CONECT      C15    4 C13  O30  H8   H9
CONECT      C16    4 C14  O30  H10  H11
CONECT      C19    4 C12  C17  N28  H12
CONECT      N23    2 C11  C12
CONECT      N25    2 N26  N21
CONECT      N26    3 C7   C9   N25
CONECT      N29    3 C10  H13  H14
CONECT      C4     3 C2   C7   H15
CONECT      C5     3 C8   N20  H16
CONECT      C6     3 C3   C7   N21
CONECT      C17    4 C19  H17  H18  H19
CONECT      C18    4 N27  H20  H21  H22
CONECT      N20    2 C10  C5
CONECT      N21    2 N25  C6
CONECT      N22    2 C8   C9
CONECT      N24    2 C11  N27
CONECT      N27    3 C12  C18  N24
CONECT      N28    3 C13  C14  C19
CONECT      O30    2 C15  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 N29
CONECT      H14    1 N29
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
END   
HET    74F             52
HETNAM     74F 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholi
HETNAM   2 74F n-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
FORMUL      74F    C19 H22 N10 O1

RESIDUE   74G    103
CONECT      C      4 N5   C36  C1   H1
CONECT      N      3 C7   C8   H2
CONECT      O      1 C7
CONECT      C2     4 C3   C36  S    H3
CONECT      N2     3 C17  C35  C18
CONECT      O2     2 C11  C12
CONECT      C3     4 C2   C4   H4   H5
CONECT      N3     3 C24  C23  C22
CONECT      O3     2 C13  C14
CONECT      C4     4 C3   C5   H6   H7
CONECT      N4     3 C37  C36  H8
CONECT      O4     1 C16
CONECT      C5     4 C4   C6   H9   H10
CONECT      N5     3 C    C37  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     3 N    O    C6
CONECT      C8     4 N    C9   H14  H15
CONECT      C9     4 C8   O1   H16  H17
CONECT      C10    4 C11  O1   H18  H19
CONECT      C11    4 O2   C10  H20  H21
CONECT      C12    4 O2   C13  H22  H23
CONECT      O5     1 C37
CONECT      C37    3 N4   N5   O5
CONECT      C36    4 C    C2   N4   H24
CONECT      S      2 C2   C1
CONECT      C1     4 C    S    H25  H26
CONECT      O1     2 C9   C10
CONECT      C13    4 O3   C12  H27  H28
CONECT      C14    4 O3   C15  H29  H30
CONECT      C15    4 C14  N1   H31  H32
CONECT      N1     3 C15  C16  H33
CONECT      C16    3 O4   N1   C17
CONECT      C17    4 N2   C16  H34  H35
CONECT      C35    3 N2   C34  C30
CONECT      C34    3 C35  C33  H36
CONECT      C33    3 C34  C32  H37
CONECT      C32    3 C33  C31  H38
CONECT      C31    3 C32  C30  H39
CONECT      C30    3 C35  C31  S1
CONECT      S1     2 C30  C18
CONECT      C18    4 N2   S1   C19  H40
CONECT      C19    4 C18  C20  H41  H42
CONECT      C20    3 C19  C29  C21
CONECT      C29    3 C20  C28  C24
CONECT      C28    3 C29  C27  H43
CONECT      C27    3 C28  C26  H44
CONECT      C26    3 C27  C25  H45
CONECT      C25    3 C26  C24  H46
CONECT      C24    3 N3   C29  C25
CONECT      C23    4 N3   H47  H48  H49
CONECT      C22    3 N3   C21  H50
CONECT      C21    3 C20  C22  H51
CONECT      H1     1 C
CONECT      H2     1 N
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 N5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C36
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 N1
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C34
CONECT      H37    1 C33
CONECT      H38    1 C32
CONECT      H39    1 C31
CONECT      H40    1 C18
CONECT      H41    1 C19
CONECT      H42    1 C19
CONECT      H43    1 C28
CONECT      H44    1 C27
CONECT      H45    1 C26
CONECT      H46    1 C25
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H50    1 C22
CONECT      H51    1 C21
CONECT      H49    1 C23
END   
HET    74G            103
HETNAM     74G 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-
HETNAM   2 74G 1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diaza
HETNAM   3 74G icosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-
HETNAM   4 74G 1-methylquinolin-1-ium
FORMUL      74G    C38 H51 N6 O6 S2 1+

RESIDUE   74H     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C7     3 C10  N21  H4
CONECT      C8     3 N26  C6   H5
CONECT      C9     3 C19  C4   C5
CONECT      C10    3 C7   C14  N22
CONECT      C11    3 C16  N23  C6
CONECT      C12    3 C13  N26  N22
CONECT      C13    3 C12  N21  N28
CONECT      C14    3 C10  N25  N24
CONECT      C15    3 C19  N24  N27
CONECT      C16    3 C11  N29  O30
CONECT      C19    4 C9   C15  C17  C18
CONECT      C20    4 N27  H6   H7   H8
CONECT      N23    2 C11  N26
CONECT      N25    2 C14  N27
CONECT      N26    3 C8   C12  N23
CONECT      N29    3 C16  H9   H10
CONECT      C4     3 C2   C9   H11
CONECT      C5     3 C3   C9   H12
CONECT      C6     3 C8   C11  H13
CONECT      C17    4 C19  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      N21    2 C7   C13
CONECT      N22    2 C10  C12
CONECT      N24    2 C14  C15
CONECT      N27    3 C15  C20  N25
CONECT      N28    3 C13  H18  H19
CONECT      O30    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 N29
CONECT      H10    1 N29
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N28
CONECT      H19    1 N28
END   
HET    74H             49
HETNAM     74H 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-t
HETNAM   2 74H riazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
FORMUL      74H    C20 H19 N9 O1

RESIDUE   74I     11
CONECT      C4     3 C5   C1   O6
CONECT      C5     3 C4   O7   H1
CONECT      O3     2 C1   H2
CONECT      C1     3 C4   O3   O2
CONECT      O2     1 C1
CONECT      O6     2 C4   H3
CONECT      O7     2 C5   H4
CONECT      H1     1 C5
CONECT      H2     1 O3
CONECT      H3     1 O6
CONECT      H4     1 O7
END   
HET    74I             11
HETSYN     74I 2,3-dihydroxyacrylic acid; 2,3-dihydroxyprop-2-enoic ac
HETSYN   2 74I id; 67573738
HETNAM     74I (Z)-2,3-bis(oxidanyl)prop-2-enoic acid
FORMUL      74I    C3 H4 O4

RESIDUE   74J     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C7     3 C11  N21  H4
CONECT      C8     3 C9   N26  H5
CONECT      C9     3 C8   C16  C6
CONECT      C10    3 C19  C4   C5
CONECT      C11    3 C7   C14  N23
CONECT      C12    3 C13  N23  N26
CONECT      C13    3 C12  N21  N28
CONECT      C14    3 C11  N25  N24
CONECT      C15    3 C19  N24  N27
CONECT      C16    3 C9   N29  O30
CONECT      C19    4 C10  C15  C17  C18
CONECT      C20    4 N27  H6   H7   H8
CONECT      N23    2 C11  C12
CONECT      N25    2 C14  N27
CONECT      N26    3 C8   C12  N22
CONECT      N29    3 C16  H9   H10
CONECT      C4     3 C2   C10  H11
CONECT      C5     3 C3   C10  H12
CONECT      C6     3 C9   N22  H13
CONECT      C17    4 C19  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      N21    2 C7   C13
CONECT      N22    2 N26  C6
CONECT      N24    2 C14  C15
CONECT      N27    3 C15  C20  N25
CONECT      N28    3 C13  H18  H19
CONECT      O30    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 N29
CONECT      H10    1 N29
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N28
CONECT      H19    1 N28
END   
HET    74J             49
HETNAM     74J 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-t
HETNAM   2 74J riazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
FORMUL      74J    C20 H19 N9 O1

RESIDUE   74K     49
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   C14  C18
CONECT      C3     4 C1   C2   H3   H4
CONECT      N6     2 C7   C5
CONECT      C7     3 N6   C8   N10
CONECT      C8     3 C7   C11  N9
CONECT      C11    3 C8   C24  C27
CONECT      C12    3 C4   N13  N16
CONECT      C14    3 C2   N13  N15
CONECT      C19    3 C20  C18  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C11  N25  H9
CONECT      N25    3 C24  N26  C28
CONECT      N26    2 N25  C27
CONECT      C27    3 C11  N26  H10
CONECT      N29    3 C28  H11  H12
CONECT      C4     3 C12  C5   N9
CONECT      C5     3 N6   C4   H13
CONECT      N9     2 C8   C4
CONECT      N10    3 C7   H14  H15
CONECT      N13    2 C12  C14
CONECT      N15    3 C14  N16  C17
CONECT      N16    2 C12  N15
CONECT      C17    4 N15  H16  H17  H18
CONECT      C18    3 C2   C19  C23
CONECT      C23    3 C22  C18  H19
CONECT      C28    3 N25  N29  O30
CONECT      O30    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 N29
CONECT      H12    1 N29
CONECT      H13    1 C5
CONECT      H14    1 N10
CONECT      H15    1 N10
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C23
END   
HET    74K             49
HETNAM     74K 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-t
HETNAM   2 74K riazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
FORMUL      74K    C20 H19 N9 O1

RESIDUE   74L     56
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 N2   N4   C25
CONECT      N6     2 N2   C5
CONECT      C7     3 C8   C5   N12
CONECT      C8     3 C7   N9   H4
CONECT      C10    3 C11  N9   N24
CONECT      C11    3 C10  C13  N12
CONECT      C13    3 C11  C14  C17
CONECT      C14    3 C13  N15  H5
CONECT      C22    4 N21  H6   H7   H8
CONECT      C27    4 C25  C26  H9   H10
CONECT      C30    3 C31  C29  H11
CONECT      C31    3 C30  C32  H12
CONECT      C32    3 C31  C33  H13
CONECT      C33    3 C32  C28  H14
CONECT      N2     3 C1   C3   N6
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   C7   N4
CONECT      N9     2 C8   C10
CONECT      N12    2 C7   C11
CONECT      N15    2 C14  N16
CONECT      N16    3 N15  C17  S18
CONECT      C17    3 C13  N16  H15
CONECT      S18    4 N16  O19  O20  N21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N21    3 C22  S18  C23
CONECT      C23    4 N21  H16  H17  H18
CONECT      N24    3 C10  H19  H20
CONECT      C25    4 C3   C27  C26  C28
CONECT      C26    4 C27  C25  H21  H22
CONECT      C28    3 C33  C25  C29
CONECT      C29    3 C30  C28  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C14
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C17
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H20    1 N24
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C29
END   
HET    74L             56
HETNAM     74L 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-t
HETNAM   2 74L riazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1
HETNAM   3 74L -sulfonamide
FORMUL      74L    C21 H23 N9 O2 S1

RESIDUE   74M     59
CONECT      C2     4 O1   C3   C10  H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C14  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C14    4 C5   C16  C15  H14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C15    4 C14 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      N2     3 C6   C7   C18
CONECT      C7     4 N2   C8   C20  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     1 C8
CONECT      C20    4 C7   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 N2   C19 H181 H182
CONECT      O7     2 C8   C9
CONECT      C9     4 O7   H91  H92  H93
CONECT      N3     3 C11  C10  HN3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C10    3 C2   N3   O2
CONECT      O2     1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H7     1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    74M             59
HETSYN     74M CA074ME; N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL
HETSYN   2 74M )-L-ISOLEUCYL-L-PROLINE METHYL ESTER
HETNAM     74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 74M }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      74M    C19 H31 N3 O6

RESIDUE   74N     52
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 N2   N4   C23
CONECT      N6     2 N2   C5
CONECT      C7     3 C8   C5   N12
CONECT      C8     3 C7   N9   H4
CONECT      C10    3 C11  N9   N22
CONECT      C11    3 C10  C13  N12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C19  C17
CONECT      C19    3 C16  O20  N21
CONECT      C24    4 C23  C25  H7   H8
CONECT      C27    3 C26  C28  H9
CONECT      C30    3 C31  C29  H10
CONECT      C31    3 C30  C26  H11
CONECT      N2     3 C1   C3   N6
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   C7   N4
CONECT      N9     2 C8   C10
CONECT      N12    2 C7   C11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C13  C17  H13
CONECT      O20    1 C19
CONECT      N21    3 C19  H14  H15
CONECT      N22    3 C10  H16  H17
CONECT      C23    4 C3   C24  C25  C26
CONECT      C25    4 C24  C23  H18  H19
CONECT      C26    3 C27  C31  C23
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C30  C28  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C30
CONECT      H11    1 C31
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 N21
CONECT      H15    1 N21
CONECT      H16    1 N22
CONECT      H17    1 N22
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C28
CONECT      H21    1 C29
END   
HET    74N             52
HETNAM     74N 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-t
HETNAM   2 74N riazol-3-yl]pyrazin-2-yl]benzamide
FORMUL      74N    C23 H21 N7 O1

RESIDUE   74O     45
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C7     3 C11  N20  H4
CONECT      C8     3 C9   N25  H5
CONECT      C9     3 C8   C12  C6
CONECT      C10    3 C4   C5   C18
CONECT      C11    3 C7   C14  N22
CONECT      C12    3 C9   C13  N22
CONECT      C13    3 C12  N20  N27
CONECT      C14    3 C11  N23  N24
CONECT      C15    3 N23  N26  C18
CONECT      C16    4 C17  C18  H6   H7
CONECT      C19    4 N26  H8   H9   H10
CONECT      N23    2 C14  C15
CONECT      N25    3 C8   N21  H11
CONECT      N26    3 C15  C19  N24
CONECT      C4     3 C2   C10  H12
CONECT      C5     3 C3   C10  H13
CONECT      C6     3 C9   N21  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C10  C15  C16  C17
CONECT      N20    2 C7   C13
CONECT      N21    2 N25  C6
CONECT      N22    2 C11  C12
CONECT      N24    2 C14  N26
CONECT      N27    3 C13  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 N25
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 N27
CONECT      H18    1 N27
END   
HET    74O             45
HETNAM     74O 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]
HETNAM   2 74O -3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine
FORMUL      74O    C19 H18 N8

RESIDUE   74P     36
CONECT      C2     3 O4   C1   C3
CONECT      O2     1 CX2
CONECT      O4     1 C2
CONECT      N      3 CA   H3   H4
CONECT      CA     4 N    CB   C    H6
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CD   H9   H10
CONECT      CD     4 CG   CE   H11  H12
CONECT      CE     4 CD   NZ   H13  H14
CONECT      NZ     2 CE   CX1
CONECT      CX1    3 NZ   C1   CX2
CONECT      C1     4 C2   CX1  H15  H16
CONECT      CX2    3 O2   CX1  O6
CONECT      O6     2 CX2  H17
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C3     4 C2   H18  H19  H20
CONECT      O1     2 C    H21
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 CD
CONECT      H12    1 CD
CONECT      H13    1 CE
CONECT      H14    1 CE
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 O6
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 O1
END   
HET    74P             36
HETNAM     74P (E)-N~6~-(1-carboxy-3-oxobutylidene)-L-lysine
FORMUL      74P    C11 H18 N2 O5

RESIDUE   74Q     50
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C7     3 C3   C11  H4
CONECT      C8     3 C12  C4   H5
CONECT      C9     3 C13  C5   H6
CONECT      C10    3 C14  N23  H7
CONECT      C11    3 C7   C21  C6
CONECT      C12    3 C8   C13  N24
CONECT      C13    3 C9   C12  N29
CONECT      C14    3 C10  N25  C17
CONECT      C15    3 C16  N25  N29
CONECT      C16    3 C15  N23  N31
CONECT      C19    4 C20  C21  H8   H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C11  C19  C20  C18
CONECT      C22    4 N30  H12  H13  H14
CONECT      N23    2 C10  C16
CONECT      N25    2 C14  C15
CONECT      N26    2 C17  C18
CONECT      N29    3 C13  C15  N28
CONECT      C4     3 C8   C5   H15
CONECT      C5     3 C9   C4   H16
CONECT      C6     3 C2   C11  H17
CONECT      C17    3 C14  N26  N27
CONECT      C18    3 C21  N26  N30
CONECT      N24    2 C12  N28
CONECT      N27    2 C17  N30
CONECT      N28    2 N29  N24
CONECT      N30    3 C22  C18  N27
CONECT      N31    3 C16  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 N31
CONECT      H19    1 N31
END   
HET    74Q             50
HETNAM     74Q 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropy
HETNAM   2 74Q l)-1,2,4-triazol-3-yl]pyrazin-2-amine
FORMUL      74Q    C22 H19 N9

RESIDUE   74S     70
CONECT      C10    4 N05  C11  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C12  C16  H5
CONECT      C21    3 C22  C23  N20
CONECT      C22    3 C21  N18  H6
CONECT      C26    3 C32  C25  C27
CONECT      C28    3 C27  C36  N24
CONECT      C32    3 C26  C31  H7
CONECT      C31    3 C32  C30  H8
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C30  C25  H10
CONECT      C25    3 C26  C29  N24
CONECT      C27    3 C26  C28  C33
CONECT      C33    3 C27  C34  H11
CONECT      C34    3 C33  C35  H12
CONECT      C35    3 C34  C36  H13
CONECT      C36    3 C28  C35  H14
CONECT      N24    3 C28  C25  C23
CONECT      C23    4 C21  N24  H15  H16
CONECT      N20    2 C21  N19
CONECT      N19    2 N20  N18
CONECT      N18    3 C22  N19  C07
CONECT      C07    4 N18  C08  C06  H17
CONECT      C08    4 C07  C01  H18  H19
CONECT      C06    4 C07  C04  H20  H21
CONECT      C04    4 C06  C03  N05  H22
CONECT      C03    4 C04  C02  H23  H34
CONECT      C02    4 C03  C01  H24  H25
CONECT      C01    4 C08  C02  N05  H26
CONECT      N05    4 C10  C04  C01  C72
CONECT      C72    4 N05  H27  H28  H29
CONECT      C11    4 C10  C12  H30  H31
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H32
CONECT      C16    3 C15  C17  H33
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C32
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C33
CONECT      H12    1 C34
CONECT      H13    1 C35
CONECT      H14    1 C36
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C06
CONECT      H21    1 C06
CONECT      H22    1 C04
CONECT      H23    1 C03
CONECT      H24    1 C02
CONECT      H25    1 C02
CONECT      H26    1 C01
CONECT      H27    1 C72
CONECT      H28    1 C72
CONECT      H29    1 C72
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C14
CONECT      H33    1 C16
CONECT      H34    1 C03
END   
HET    74S             70
HETNAM     74S 9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1
HETNAM   2 74S ]octan-3-yl]triazol-4-yl]methyl]carbazole 
FORMUL      74S    C31 H34 N5 1+

RESIDUE   74T    105
CONECT      N1     2 C2   C22
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   S23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      C22    3 N1   S23  N24
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      S23    2 C3   C22
CONECT      C24    4 O23  C25  C31  H24
CONECT      N24    3 C22  C42 HN24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C42    4 N24  C43  C47  H42
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  N45  H44 H44A
CONECT      N45    3 C44  C46  C48
CONECT      C46    4 N45  C47  H46 H46A
CONECT      C47    4 C42  C46  H47 H47A
CONECT      C48    4 N45  C49  C52  H48
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C48  C51  H52 H52A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
END   
HET    74T            105
HETSYN     74T TMC310911
HETNAM     74T (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-
HETNAM   2 74T [({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothia
HETNAM   3 74T zol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p 
HETNAM   4 74T henylbutan-2-yl}carbamate
FORMUL      74T    C38 H53 N5 O7 S2

RESIDUE   74U     38
CONECT      C5     3 C13  N4   N6
CONECT      C7     3 C8   N6   C12
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C5   C14  C18
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  O23  H7
CONECT      C1     4 N2   C19  H8   H9
CONECT      N2     3 C1   C3   H10
CONECT      C3     3 N2   N4   C12
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      C9     3 C8   C10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C7   C3   C11
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C13  C17  H15
CONECT      C19    3 C20  C1   O23
CONECT      O23    2 C22  C19
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N2
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
END   
HET    74U             38
HETNAM     74U N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine
FORMUL      74U    C19 H15 N3 O1

RESIDUE   74V     50
CONECT      N3     3 C4   C10  C2
CONECT      C4     4 N3   C5   C9   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   N8   H6   H7
CONECT      C10    3 N3   O11  C12
CONECT      C13    3 C12  N14  H8
CONECT      C15    3 N14  C16  N17
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    3 C20  C22  O25
CONECT      C22    3 C21  C23  H11
CONECT      C24    3 C23  O25  H12
CONECT      C1     4 C2   H13  H14  H15
CONECT      C2     4 N3   C1   H16  H17
CONECT      N8     3 C7   C9   H18
CONECT      C9     4 C4   N8   H20  H21
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C18
CONECT      N14    2 C13  C15
CONECT      C16    4 C15  H22  H23  H24
CONECT      N17    2 C15  C18
CONECT      C18    3 C12  N17  N19
CONECT      N19    3 C20  C18  H25
CONECT      C23    3 C22  C24  H26
CONECT      O25    2 C21  C24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C13
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 N8
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 N19
CONECT      H26    1 C23
END   
HET    74V             50
HETNAM     74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-
HETNAM   2 74V piperidin-3-yl]pyrimidine-5-carboxamide
FORMUL      74V    C18 H25 N5 O2

RESIDUE   74W     49
CONECT      OAC    1 CAZ
CONECT      CAZ    3 OAC  NAR  NBD
CONECT      NAR    3 CAZ  CAY  HAR
CONECT      CAY    3 NAR  OAB  CAU
CONECT      OAB    1 CAY
CONECT      CAU    3 CAY  CAA  CAM
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAM    3 CAU  NBD  HAM
CONECT      NBD    3 CAZ  CAM  CBC
CONECT      CBC    4 NBD  OAS  CAO  HBC
CONECT      OAS    2 CBC  CBB
CONECT      CAO    4 CBC  CBA HAO1 HAO2
CONECT      CBA    4 CAO  OAD  CBB  HBA
CONECT      OAD    2 CBA  HAD
CONECT      CBB    4 OAS  CBA  CAN  HBB
CONECT      CAN    4 CBB  NAP HAN1 HAN2
CONECT      NAP    3 CAN  CAT  HAP
CONECT      CAT    3 NAP  SAE  NAQ
CONECT      SAE    1 CAT
CONECT      NAQ    3 CAT  CAV  HAQ
CONECT      CAV    3 NAQ  CAL  CAJ
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAW  HAK
CONECT      CAW    3 CAK  CL   CAX
CONECT      CL     1 CAW
CONECT      CAX    3 CAL  CAW  CBE
CONECT      CBE    4 CAX  FAF  FAG  FAH
CONECT      FAF    1 CBE
CONECT      FAG    1 CBE
CONECT      FAH    1 CBE
CONECT      HAR    1 NAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAQ    1 NAQ
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    74W             49
HETSYN     74W (THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE
HETNAM     74W 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5
HETNAM   2 74W -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid
HETNAM   3 74W anyl-oxolan-2-yl]methyl]thiourea
FORMUL      74W    C18 H18 Cl1 F3 N4 O4 S1

RESIDUE   74X     49
CONECT      OAC    1 CAZ
CONECT      CAZ    3 OAC  NAR  NBD
CONECT      NAR    3 CAZ  CAY  HAR
CONECT      CAY    3 NAR  OAB  CAU
CONECT      OAB    1 CAY
CONECT      CAU    3 CAY  CAA  CAM
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAM    3 CAU  NBD  HAM
CONECT      NBD    3 CAZ  CAM  CBC
CONECT      CBC    4 NBD  OAS  CAO  HBC
CONECT      OAS    2 CBC  CBB
CONECT      CAO    4 CBC  CBA HAO1 HAO2
CONECT      CBA    4 CAO  OAD  CBB  HBA
CONECT      OAD    2 CBA  HAD
CONECT      CBB    4 OAS  CBA  CAN  HBB
CONECT      CAN    4 CBB  NAP HAN1 HAN2
CONECT      NAP    3 CAN  CAT  HAP
CONECT      CAT    3 NAP  SAE  NAQ
CONECT      SAE    1 CAT
CONECT      NAQ    3 CAT  CAV  HAQ
CONECT      CAV    3 NAQ  CAL  CAJ
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAW  HAK
CONECT      CAW    3 CAK  CLA  CAX
CONECT      CLA    1 CAW
CONECT      CAX    3 CAL  CAW  CBE
CONECT      CBE    4 CAX  FAG  FAH  FAF
CONECT      FAG    1 CBE
CONECT      FAH    1 CBE
CONECT      FAF    1 CBE
CONECT      HAR    1 NAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAQ    1 NAQ
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    74X             49
HETSYN     74X (THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE
HETNAM     74X 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5
HETNAM   2 74X -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid
HETNAM   3 74X anyl-oxol an-2-yl]methyl]thiourea
FORMUL      74X    C18 H18 Cl1 F3 N4 O4 S1

RESIDUE   74Y     46
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C9   C11  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C15    3 C5   N16  N23
CONECT      C17    4 N16  C18  H6   H22
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  O22  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 C1   C3   N23
CONECT      C3     3 C4   C2   H12
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   C14
CONECT      C9     4 C10  N8   H13  H14
CONECT      C11    4 C10  C12  H15  H16
CONECT      C12    4 C13  C11  H17  H18
CONECT      C14    4 C13  N8   H19  H20
CONECT      N16    3 C15  C17  H23
CONECT      C18    3 C17  C19  O22
CONECT      C19    3 C20  C18  H21
CONECT      O22    2 C21  C18
CONECT      N23    2 C15  C2
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C17
CONECT      H23    1 N16
END   
HET    74Y             46
HETNAM     74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyr
HETNAM   2 74Y idin-3-yl)methanone
FORMUL      74Y    C18 H23 N3 O2

RESIDUE   74Z     35
CONECT      C5     3 N4   N6   H1
CONECT      C7     3 C15  N6   S8
CONECT      C10    4 C9   C11  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C15    3 C7   C3   C14
CONECT      C17    3 C16  C18  H6
CONECT      C1     4 N2   C16  H7   H8
CONECT      N2     3 C1   C3   H9
CONECT      C3     3 C15  N2   N4
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      S8     2 C7   C9
CONECT      C9     3 C10  S8   C14
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C14    3 C13  C15  C9
CONECT      C16    3 C17  C1   O20
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  O20  H15
CONECT      O20    2 C16  C19
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N2
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    74Z             35
HETNAM     74Z N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno
HETNAM   2 74Z [2,3-d]pyrimidin-4-amine
FORMUL      74Z    C15 H15 N3 O1 S1

RESIDUE   750     99
CONECT      C1     4 O2   C6  HC11 HC12
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  HC31 HC32
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      N5     3 C4   C6   C7
CONECT      C6     4 C1   N5  HC61 HC62
CONECT      C7     4 N5   C8  HC71 HC72
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C13  C17
CONECT      C19    3 C17  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    3 C22  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C37  C31  H30
CONECT      O32    1 C31
CONECT      C33    4 N34  C31 H331 H332
CONECT      N34    3 C33  C35  C38
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C30  C36 H371 H372
CONECT      C38    3 N34  O39  C40
CONECT      O39    1 C38
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C41  C45  H46
CONECT      C47    3 C45  C48  N52
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  N52  H51
CONECT      N52    2 C47  C51
CONECT      C31    3 C30  O32  C33
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
END   
HET    750             99
HETNAM     750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID 
HETNAM   2 750 ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)A
HETNAM   3 750 CETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
FORMUL      750    C40 H47 N5 O7

RESIDUE   751     65
CONECT      C28    4 O4  H281 H282 H283
CONECT      O4     2 C28  C25
CONECT      C25    3 O4   C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C27  C23  C18
CONECT      C18    3 C22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  S1
CONECT      S1     4 C16  O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C4   C1
CONECT      C4     4 N1   C3  H41C H42C
CONECT      C3     4 C4   N2  H31C H32C
CONECT      C1     4 N1   C2  H11C H12C
CONECT      C2     4 C1   N2  H21C H22C
CONECT      N2     3 C3   C2   C5
CONECT      C5     3 N2   N3   C8
CONECT      N3     2 C5   C6
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   N4   H7
CONECT      N4     2 C7   C8
CONECT      C8     3 C5   N4   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3  H151 H152 H153
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    751             65
HETNAM     751 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}
HETNAM   2 751 -3-(4-METHOXYPHENYL)PYRAZINE
FORMUL      751    C28 H28 N4 O4 S1

RESIDUE   752     41
CONECT      C10    3 C06  C09 H101
CONECT      C17    3 C16  N18  O19
CONECT      C20    3 N18  S21  N22
CONECT      C24    3 S21  C23  C25
CONECT      C26    3 C23  C27 H261
CONECT      C28    3 C25  C27 H281
CONECT      N01    3 C02  C05  H1
CONECT      C02    3 N01  N03  S15
CONECT      N03    2 C02  N04
CONECT      N04    2 N03  C05
CONECT      C05    3 N01  N04  C06
CONECT      C06    3 C10  C05  C11
CONECT      C07    3 C08  C11 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C06  C07  C12
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H2
CONECT      S15    2 C02  C16
CONECT      C16    4 C17  S15 H161 H162
CONECT      N18    3 C17  C20 H181
CONECT      O19    1 C17
CONECT      S21    2 C20  C24
CONECT      N22    2 C20  C23
CONECT      C23    3 C24  C26  N22
CONECT      C25    3 C24  C28 H251
CONECT      C27    3 C26  C28 H271
CONECT     H101    1 C10
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT      H1     1 N01
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT      H2     1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 N18
CONECT     H251    1 C25
CONECT     H271    1 C27
END   
HET    752             41
HETNAM     752 2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-et
HETNAM   2 752 hyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid
FORMUL      752    C18 H13 N5 O3 S2

RESIDUE   753     40
CONECT      C1     3 C2   C5   C
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   O1   O
CONECT      C4     3 C5   N2   S
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   N1   N
CONECT      C7     4 N    H1   H2   H3
CONECT      C8     3 N1   N2   C9
CONECT      O1     2 C3   H4
CONECT      N1     2 C6   C8
CONECT      N2     2 C4   C8
CONECT      N      3 C6   C7   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      O      1 C3
CONECT      S      2 C2   C4
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   C11  H11  H12
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 C11  C13  H17
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 O1
CONECT      H5     1 N
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C12
END   
HET    753             40
HETNAM     753 5-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]
HETNAM   2 753 pyrimidine-6-carboxylic acid
FORMUL      753    C17 H17 N3 O2 S1

RESIDUE   754     65
CONECT      C1     3 C2   C3   C4
CONECT      O1     2 C7   C25
CONECT      C2     3 C1   C5   C6
CONECT      O2     1 C24
CONECT      C3     3 C1   C8   H3
CONECT      O3     2 C24  HO3
CONECT      C4     4 C1   C9   C13  C14
CONECT      C5     3 C2   C7   H5
CONECT      C6     4 C2   C10  C15  C16
CONECT      C7     3 O1   C5   C8
CONECT      C8     3 C3   C7   C11
CONECT      C9     4 C4   C10  H9   H9A
CONECT      C10    4 C6   C9   H10 H10A
CONECT      C11    3 C8   C17  C18
CONECT      C12    4 C25  C26  H12 H12A
CONECT      C13    4 C4   H13 H13A H13B
CONECT      C14    4 C4   H14 H14A H14B
CONECT      C15    4 C6   H15 H15A H15B
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C17    3 C11  C19  H17
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C24  H22
CONECT      C23    4 C21  H23 H23A H23B
CONECT      C24    3 O2   O3   C22
CONECT      C25    4 O1   C12  H25 H25A
CONECT      C26    4 C12  H26 H26A H26B
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    754             65
HETNAM     754 (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,
HETNAM   2 754 6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic aci
HETNAM   3 754 d
FORMUL      754    C26 H36 O3

RESIDUE   755     49
CONECT      O1     2 C17  H1
CONECT      C7     4 C5   H2   H3   H4
CONECT      O2     1 C17
CONECT      C6     4 C5   H5   H6   H7
CONECT      C1     4 C2   C    H8   H9
CONECT      N1     3 C11  C10  H10
CONECT      C5     4 C7   C6   C4   C8
CONECT      C4     3 C5   N    O
CONECT      C3     4 C2   C9   N    H11
CONECT      C2     4 C1   C3   H12  H13
CONECT      CL     1 C13
CONECT      C13    3 CL   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 N1   C12  C16
CONECT      C16    3 C11  C17  C15
CONECT      C17    3 O1   O2   C16
CONECT      C15    3 C14  C16  H16
CONECT      C10    4 N1   C9   H17  H18
CONECT      C9     4 C3   C10  C    H19
CONECT      C      4 C1   C9   H20  H21
CONECT      N      3 C4   C3   H22
CONECT      O      1 C4
CONECT      C8     4 C5   H23  H24  H25
CONECT      H1     1 O1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N1
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C14
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C9
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 N
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C8
END   
HET    755             49
HETNAM     755 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]c
HETNAM   2 755 yclopentyl}methyl)amino]benzoic acid
FORMUL      755    C18 H25 Cl1 N2 O3

RESIDUE   756     48
CONECT      O1     1 C9
CONECT      C9     3 O1   C5   N
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   C3   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   O
CONECT      C3     3 C4   C8   C2
CONECT      C2     3 C3   C1   H4
CONECT      O      2 C8   C1
CONECT      C1     3 C2   O    C
CONECT      C      4 C1   H5   H6   H7
CONECT      N      3 C9   C14  C10
CONECT      C14    4 N    C13  H8   H9
CONECT      C13    4 C14  C12  C15  H10
CONECT      C12    4 C13  C11  H11  H12
CONECT      C11    4 C12  C10  H13  H14
CONECT      C10    4 N    C11  H15  H16
CONECT      C15    3 C13  N2   N1
CONECT      N2     3 C15  C21  H17
CONECT      C21    3 N2   C16  C20
CONECT      C16    3 C21  N1   C17
CONECT      N1     2 C15  C16
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      C18    3 C19  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C2
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N2
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 C17
END   
HET    756             48
HETSYN     756 2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-
HETSYN   2 756 1H-1,3-benzodiazole
HETNAM     756 [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-
HETNAM   2 756 1-benzofuran-5-yl)methanone
FORMUL      756    C22 H21 N3 O2

RESIDUE   757    107
CONECT      O11    1 C10
CONECT      C10    3 O11  N8   C12
CONECT      N8     3 C10  C7   HN8
CONECT      C7     4 N8   C6   C9   H7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N21  C15
CONECT      N21    3 C14  C22  S23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      S23    4 N21  O26  C24  O25
CONECT      O26    1 S23
CONECT      C24    4 S23  H24 H24A H24B
CONECT      O25    1 S23
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  O19  N29
CONECT      O19    1 C18
CONECT      N29    3 C18  C30 HN29
CONECT      C30    4 N29  C31  C41  H30
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31  C33
CONECT      C33    3 O32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  F40  C36
CONECT      F40    1 C35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  F39  C38
CONECT      F39    1 C37
CONECT      C38    3 C33  C37  H38
CONECT      C41    4 C30  O42  C43  H41
CONECT      O42    2 C41 HO42
CONECT      C43    4 C41  C44  H43 H43A
CONECT      C44    3 C43  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C44  C47 HN46
CONECT      C47    4 N46  C48  C51  H47
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48  H49 H49A H49B
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C51    3 C47  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C54 HN53
CONECT      C54    3 N53  C59  C55
CONECT      C59    3 C54  C58  H59
CONECT      C58    3 C59  C63  C57
CONECT      C63    3 C58  O64  O65
CONECT      O64    1 C63
CONECT      O65    2 C63 HO65
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C60
CONECT      C57    3 C58  C56  H57
CONECT      C60    3 C56  O62  O61
CONECT      O62    1 C60
CONECT      O61    2 C60 HO61
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN46    1 N46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT     HN53    1 N53
CONECT      H59    1 C59
CONECT     HO65    1 O65
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT     HO61    1 O61
END   
HET    757            107
HETNAM     757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-
HETNAM   2 757 4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylet
HETNAM   3 757 hyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-m
HETNAM   4 757 ethyl-butanoyl]amino]benzene-1,3-dicarboxylic acid
FORMUL      757    C42 H45 F2 N5 O12 S1

RESIDUE   758     42
CONECT      C7     3 C1   C3   C15
CONECT      C6     3 C3   C8   C10
CONECT      C1     3 C7   C2   H1
CONECT      C5     3 C4   N18  H2
CONECT      C4     3 C5   N17  H3
CONECT      C3     3 C7   C6   H4
CONECT      C2     3 C1   C8   H5
CONECT      C8     3 C6   C2  CL23
CONECT      C9     3 N17  N18  N19
CONECT      C10    3 C6   N19  O21
CONECT      C11    3 C16  N20  O22
CONECT      C12    4 C16  H6   H7   H8
CONECT      C13    4 C16  H9   H10  H11
CONECT      C14    4 C16  H12  H13  H14
CONECT      C15    4 C7   N20  H15  H16
CONECT      C16    4 C11  C12  C13  C14
CONECT      N17    3 C4   C9   H17
CONECT      N18    2 C5   C9
CONECT      N19    3 C9   C10  H19
CONECT      N20    3 C11  C15  H20
CONECT      O21    1 C10
CONECT      O22    1 C11
CONECT     CL23    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 N17
CONECT      H19    1 N19
CONECT      H20    1 N20
END   
HET    758             42
HETNAM     758 2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H
HETNAM   2 758 -imidazol-2-yl)benzamide
FORMUL      758    C16 H19 Cl1 N4 O2

RESIDUE   759    131
CONECT      CAA    4 CBZ  H1   H2   H3
CONECT      CBZ    3 CAA  NBI  CCH
CONECT      NBI    3 CBZ  CAV  H62
CONECT      CAV    4 NBI  SBR  H4   H5
CONECT      SBR    2 CAV  CCH
CONECT      CCH    3 CBZ  SBR  CCF
CONECT      CCF    3 CCH  CAU  CAT
CONECT      CAU    3 CCF  CAQ  H6
CONECT      CAQ    3 CAU  CCA  H7
CONECT      CAT    3 CCF  CAP  H8
CONECT      CAP    3 CAT  CCA  H9
CONECT      CCA    3 CAQ  CAP  CBC
CONECT      CBC    4 CCA  NBM  H10  H11
CONECT      NBM    3 CBC  C    H12
CONECT      C      3 NBM  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H13
CONECT      CB     4 CA   CG   H14  H15
CONECT      CG     4 CB   OD1  CD2  H16
CONECT      OD1    2 CG   H17
CONECT      CD2    4 CG   N    H18  H19
CONECT      N      3 CA   CD2  CBW
CONECT      CBW    3 N    OAK  CCN
CONECT      OAK    1 CBW
CONECT      CCN    4 CBW  CCQ  NBN  H20
CONECT      CCQ    4 CCN  CAF  CAG  CAE
CONECT      CAF    4 CCQ  H21  H22  H23
CONECT      CAG    4 CCQ  H24  H25  H26
CONECT      CAE    4 CCQ  H27  H28  H29
CONECT      NBN    3 CCN  CBT  H30
CONECT      CBT    3 NBN  OAH  CBD
CONECT      OAH    1 CBT
CONECT      CBD    4 CBT  OBQ  H31  H32
CONECT      OBQ    2 CBD  CBB
CONECT      CBB    4 OBQ  CBA  H33  H34
CONECT      CBA    4 CBB  OBP  H35  H36
CONECT      OBP    2 CBA  CAZ
CONECT      CAZ    4 OBP  CAY  H37  H38
CONECT      CAY    4 CAZ  OBO  H39  H40
CONECT      OBO    2 CAY  CAX
CONECT      CAX    4 OBO  CAW  H41  H42
CONECT      CAW    4 CAX  NBL  H43  H44
CONECT      NBL    3 CAW  CBU  H45
CONECT      CBU    3 NBL  OAI  CBE
CONECT      OAI    1 CBU
CONECT      CBE    4 CBU  CCL  H46  H47
CONECT      CCL    4 CBE  NBH  CCG  H48
CONECT      NBH    2 CCL  CBX
CONECT      CCG    3 CCL  NBK  NCP
CONECT      NBK    2 CCG  NBJ
CONECT      NBJ    2 NBK  CCB
CONECT      CCB    3 NBJ  CAB  NCP
CONECT      CAB    4 CCB  H49  H50  H51
CONECT      NCP    3 CCG  CCB  CCJ
CONECT      CCJ    3 NCP  SBS  CCI
CONECT      SBS    2 CCJ  CCC
CONECT      CCC    3 SBS  CAC  CCD
CONECT      CAC    4 CCC  H52  H53  H54
CONECT      CCD    3 CCC  CAD  CCI
CONECT      CAD    4 CCD  H55  H56  H57
CONECT      CCI    3 CCJ  CCD  CBX
CONECT      CBX    3 NBH  CCI  CCE
CONECT      CCE    3 CBX  CAR  CAS
CONECT      CAR    3 CCE  CAN  H58
CONECT      CAN    3 CAR  CBY  H59
CONECT      CBY    3 CAN  CL1  CAO
CONECT      CL1    1 CBY
CONECT      CAO    3 CBY  CAS  H60
CONECT      CAS    3 CCE  CAO  H61
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H6     1 CAU
CONECT      H7     1 CAQ
CONECT      H8     1 CAT
CONECT      H9     1 CAP
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 NBM
CONECT      H13    1 CA
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CG
CONECT      H17    1 OD1
CONECT      H18    1 CD2
CONECT      H19    1 CD2
CONECT      H20    1 CCN
CONECT      H21    1 CAF
CONECT      H22    1 CAF
CONECT      H23    1 CAF
CONECT      H24    1 CAG
CONECT      H25    1 CAG
CONECT      H26    1 CAG
CONECT      H27    1 CAE
CONECT      H28    1 CAE
CONECT      H29    1 CAE
CONECT      H30    1 NBN
CONECT      H31    1 CBD
CONECT      H32    1 CBD
CONECT      H33    1 CBB
CONECT      H34    1 CBB
CONECT      H35    1 CBA
CONECT      H36    1 CBA
CONECT      H37    1 CAZ
CONECT      H38    1 CAZ
CONECT      H39    1 CAY
CONECT      H40    1 CAY
CONECT      H41    1 CAX
CONECT      H42    1 CAX
CONECT      H43    1 CAW
CONECT      H44    1 CAW
CONECT      H45    1 NBL
CONECT      H46    1 CBE
CONECT      H47    1 CBE
CONECT      H48    1 CCL
CONECT      H49    1 CAB
CONECT      H50    1 CAB
CONECT      H51    1 CAB
CONECT      H52    1 CAC
CONECT      H53    1 CAC
CONECT      H54    1 CAC
CONECT      H55    1 CAD
CONECT      H56    1 CAD
CONECT      H57    1 CAD
CONECT      H58    1 CAR
CONECT      H59    1 CAN
CONECT      H60    1 CAO
CONECT      H61    1 CAS
CONECT      H62    1 NBI
END   
HET    759            131
HETNAM     759 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4
HETNAM   2 759 -chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraz
HETNAM   3 759 atricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-
HETNAM   4 759 9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-
HETNAM   5 759 3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1
HETNAM   6 759 ,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2
HETNAM   7 759 -carboxamide
FORMUL      759    C49 H62 Cl1 N9 O8 S2

RESIDUE   75A     67
CONECT      C23    3 O7   C24  N1
CONECT      O7     1 C23
CONECT      C24    4 C23  H24  H25  H26
CONECT      N1     3 C23  C9   H1
CONECT      C9     4 N1   C10  C8   H12
CONECT      C10    3 C9   O4   N2
CONECT      O4     1 C10
CONECT      C8     4 C9   C5   H10  H11
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H8
CONECT      C4     3 C5   C3   H7
CONECT      C7     3 C6   C2   H9
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   F1   F2   P1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   O2   O1   O3
CONECT      O2     1 P1
CONECT      O1     2 P1   H27
CONECT      O3     2 P1   H28
CONECT      N2     3 C10  C11  H2
CONECT      N4     3 C15  C16  H5
CONECT      C11    4 N2   C12  C13  H13
CONECT      C12    3 C11  O5   N3
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      C16    3 N4   C17  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H23
CONECT      O5     1 C12
CONECT      O6     1 C16
CONECT      I      1 C21
CONECT      N3     3 C12  H3   H4
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H1     1 N1
CONECT      H12    1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H8     1 C6
CONECT      H7     1 C4
CONECT      H9     1 C7
CONECT      H6     1 C3
xxCONECT      H27    1 O1
xxCONECT      H28    1 O3
CONECT      H2     1 N2
CONECT      H5     1 N4
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H3     1 N3
CONECT      H4     1 N3
END   
HET    75A             67
HETNAM     75A N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N
HETNAM   2 75A ~5~-(3-iodobenzoyl)-L-ornithinamide
FORMUL      75A    C24 H28 F2 I1 N4 O7 P1

RESIDUE   75B     41
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N1   H8
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H9
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C55
CONECT      C6     3 N1   C5   H10
CONECT      C22    3 C33  SE1  H11
CONECT      C33    3 C22  C44  H12
CONECT      C44    3 C33  C55  H13
CONECT      C55    3 C5   C44  SE1
CONECT      OP1    2 P    H14
CONECT      OP2    1 P
CONECT      SE1    2 C22  C55
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 N3
CONECT      H10    1 C6
CONECT      H11    1 C22
CONECT      H12    1 C33
CONECT      H13    1 C44
xxCONECT      H14    1 OP1
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    75B             41
HETNAM     75B 5-selenophen-2-yluridine 5'-(dihydrogen phosphate)
FORMUL      75B    C13 H15 N2 O9 P1 Se1

RESIDUE   75C     94
CONECT      O1     1 P1
CONECT      C1     3 N4   C8   N7
CONECT      C2     3 N2   C8   N5
CONECT      C3     3 N6   N7   H2
CONECT      O2     2 C24  H3
CONECT      C4     4 C5   C9   S2   H4
CONECT      N1     3 S1   C7   H5
CONECT      S1     4 N1   C5   O4   O5
CONECT      C5     4 C4   S1   H6   H7
CONECT      N2     2 C2   C6
CONECT      C6     3 N2   N4   H8
CONECT      N3     3 C9   H9   H10
CONECT      O3     2 C23  H12
CONECT      C7     4 N1   C25  H13  H14
CONECT      N4     2 C1   C6
CONECT      C8     3 C1   C2   N6
CONECT      N5     3 C2   H15  H16
CONECT      N6     2 C3   C8
CONECT      N7     3 C1   C3   C22
CONECT      C9     4 C4   N3   C10  H17
CONECT      C10    4 C9   O11  H18  H19
CONECT      S2     2 C4   C11
CONECT      P1     4 O1   O6   O8   O13
CONECT      C11    4 S2   C12  H20  H21
CONECT      O4     1 S1
CONECT      C12    4 C11  N8   H22  H23
CONECT      O5     1 S1
CONECT      O6     2 P1   H24
CONECT      N8     3 C12  C13  H25
CONECT      C13    3 N8   O7   C14
CONECT      O7     1 C13
CONECT      O8     2 P1   C19
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  N9   H28  H29
CONECT      N9     3 C15  C16  H30
CONECT      C16    3 N9   O9   C17
CONECT      O9     1 C16
CONECT      C17    4 C16  O10  C18  H31
CONECT      O10    2 C17  H32
CONECT      C18    4 C17  C19  C20  C21
CONECT      C19    4 O8   C18  H33  H34
CONECT      C20    4 C18  H35  H36  H37
CONECT      C21    4 C18  H38  H39  H40
CONECT      O11    2 C10  H41
CONECT      C22    4 N7   C23  O12  H42
CONECT      C23    4 O3   C22  C24  H43
CONECT      C24    4 O2   C23  C25  H44
CONECT      C25    4 C7   C24  O12  H45
CONECT      O12    2 C22  C25
CONECT      H2     1 C3
CONECT      H3     1 O2
CONECT      H4     1 C4
CONECT      H5     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H12    1 O3
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 N5
CONECT      H16    1 N5
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
xxCONECT      H24    1 O6
CONECT      H25    1 N8
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 N9
CONECT      H31    1 C17
CONECT      H32    1 O10
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 O11
CONECT      H42    1 C22
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      O13    2 P1   H1
xxCONECT      H1     1 O13
END   
HET    75C             94
HETNAM     75C 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydro
HETNAM   2 75C xy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}a
HETNAM   3 75C mino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadeno
HETNAM   4 75C sine
FORMUL      75C    C25 H44 N9 O13 P1 S2

RESIDUE   75D     43
CONECT      OAI    1 SAS
CONECT      SAS    4 OAI  OAG  OAH  CAO
CONECT      OAG    1 SAS
CONECT      OAH    2 SAS  H24
CONECT      CAO    3 SAS  CAM  CAN
CONECT      CAM    3 CAO  CAQ  CAJ
CONECT      CAQ    4 CAM  CAD  CAC  H1
CONECT      CAD    4 CAQ  H2   H3   H4
CONECT      CAC    4 CAQ  H5   H6   H7
CONECT      CAJ    3 CAM  CAL  H8
CONECT      CAL    3 CAJ  CAP  CAK
CONECT      CAP    4 CAL  CAB  CAA  H9
CONECT      CAB    4 CAP  H10  H11  H12
CONECT      CAA    4 CAP  H13  H14  H15
CONECT      CAK    3 CAL  CAN  H16
CONECT      CAN    3 CAO  CAK  CAR
CONECT      CAR    4 CAN  CAF  CAE  H17
CONECT      CAF    4 CAR  H18  H19  H20
CONECT      CAE    4 CAR  H21  H22  H23
CONECT      H1     1 CAQ
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAJ
CONECT      H9     1 CAP
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAK
CONECT      H17    1 CAR
CONECT      H18    1 CAF
CONECT      H19    1 CAF
CONECT      H20    1 CAF
CONECT      H21    1 CAE
CONECT      H22    1 CAE
CONECT      H23    1 CAE
CONECT      H24    1 OAH
END   
HET    75D             43
HETSYN     75D 2,4,6-triisopropylbenzenesulfonic acid
HETNAM     75D 2,4,6-tri(propan-2-yl)benzenesulfonic acid
FORMUL      75D    C15 H24 O3 S1

RESIDUE   75E     41
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   N    O
CONECT      C3     3 C4   N    H2
CONECT      C7     3 S    C6   H3
CONECT      C8     3 C9   S    C5
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  N1   N5
CONECT      C12    3 C13  N1   N2
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  N3   H5
CONECT      C15    2 C13  N4
CONECT      C16    4 N5   C18  C17  H6
CONECT      N4     1 C15
CONECT      N3     2 C14  N1
CONECT      N1     3 C11  C12  N3
CONECT      N5     3 C11  C16  H7
CONECT      C18    4 C16  C17  H8   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      N2     2 C9   C12
CONECT      S      2 C7   C8
CONECT      C6     3 C7   C5   H12
CONECT      C5     3 C8   C6   C4
CONECT      C4     3 C3   C5   C
CONECT      C      3 C1   C4   H14
CONECT      N      3 C2   C3   H13
CONECT      O      1 C2
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 N5
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C6
CONECT      H14    1 C
CONECT      H13    1 N
END   
HET    75E             41
HETNAM     75E 7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-y
HETNAM   2 75E l)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitril
HETNAM   3 75E e
FORMUL      75E    C19 H14 N6 O1 S1

RESIDUE   75F     47
CONECT      C14    4 C13  H1   H2   H3
CONECT      C15    4 C16  C2   H4   H5
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 C16  C    H6   H7
CONECT      C18    4 C16  H8   H9   H10
CONECT      C19    4 C16  H11  H12  H13
CONECT      N2     3 N1   C3   H14
CONECT      O      1 C
CONECT      C      3 C17  O    C1
CONECT      C1     4 C    C2   C6   H15
CONECT      C2     3 C15  C1   N
CONECT      C6     4 C1   C13  C4   C7
CONECT      C13    4 C14  C6   H16  H17
CONECT      C4     3 C6   C5   C3
CONECT      C5     3 C4   N1   H18
CONECT      N1     2 N2   C5
CONECT      C3     3 N2   C4   N
CONECT      N      2 C2   C3
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H19
CONECT      C9     3 C8   C10  H20
CONECT      C10    3 C9   C11  H21
CONECT      C11    3 C10  C12  H22
CONECT      C12    3 C7   C11  H23
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N2
CONECT      H15    1 C1
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C5
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C12
END   
HET    75F             47
HETNAM     75F (4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hex
HETNAM   2 75F ahydro-5H-pyrazolo[3,4-b]quinolin-5-one
FORMUL      75F    C20 H23 N3 O1

RESIDUE   75G     34
CONECT      C1     3 N4   CL1  N5
CONECT      C2     3 C3   N1   N5
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   N3   N4
CONECT      S1     2 P1   H12
CONECT      P1     4 S1   O1   O2   O5
CONECT      O1     1 P1
CONECT      O2     2 P1   C5
CONECT      C5     4 O2   C6   H2   H3
CONECT      C6     4 C5   O3   C9   H4
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   N1   H5
CONECT      C8     4 C7   O4   C9   H6
CONECT      O4     2 C8   H7
CONECT      C9     4 C6   C8   O5   H8
CONECT      O5     2 P1   C9
CONECT      N1     3 C2   C7   C10
CONECT      C10    3 N1   N2   H9
CONECT      N2     2 C3   C10
CONECT      N3     3 C4   H10  H11
CONECT      N4     2 C1   C4
CONECT      CL1    1 C1
CONECT      N5     2 C1   C2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 O4
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 S1
END   
HET    75G             34
HETSYN     75G Sp-2-Cl-cAMPS; 2-Chloroadenosine-3', 5'-cyclic monophos
HETSYN   2 75G phorothioate, Sp-isomer
HETNAM     75G (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7
HETNAM   2 75G -hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2
HETNAM   3 75G -d][1,3,2]dioxaphosphinin-2-one
FORMUL      75G    C10 H11 Cl N5 O5 P S

RESIDUE   75H     70
CONECT      C16    4 O2   H1   H2   H3
CONECT      O2     2 C16  C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   C4   H4
CONECT      C1     3 C2   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C3   C5   N1
CONECT      N1     2 C4   C7
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C5   C8   O1
CONECT      O1     2 C9   C10
CONECT      C10    3 O1   C11  C15
CONECT      C11    3 C10  C12  F1
CONECT      C12    3 C11  C13  H9
CONECT      F1     1 C11
CONECT      C15    3 C10  C14  H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C12  C14  N2
CONECT      N2     3 C13  C22  H12
CONECT      C22    3 N2   O5   C17
CONECT      O5     1 C22
CONECT      C17    3 C22  C19  C18
CONECT      C19    3 C17  O3   N4
CONECT      O3     1 C19
CONECT      C18    3 C17  C21  N3
CONECT      C21    4 C18  H13  H14  H15
CONECT      N3     3 C18  C28  N4
CONECT      C28    4 N3   C29  H16  H17
CONECT      C29    4 C28  C30  C31  O4
CONECT      C30    4 C29  H18  H19  H20
CONECT      C31    4 C29  H21  H22  H23
CONECT      O4     2 C29  H24
CONECT      N4     3 C19  N3   C20
CONECT      C20    3 N4   C23  C27
CONECT      C23    3 C20  C24  H25
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C20  C26  H29
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 N2
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 O4
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C27
END   
HET    75H             70
HETNAM     75H N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2
HETNAM   2 75H -hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-di
HETNAM   3 75H hydro-1H-pyrazole-4-carboxamide
FORMUL      75H    C31 H29 F1 N4 O5

RESIDUE   75J     57
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C2   C5   C32
CONECT      C11    3 C12  N10  N18
CONECT      C12    3 C11  C13  N20
CONECT      C13    3 C12  N8   O14
CONECT      N15    2 C16  C9
CONECT      C16    3 N15  C17  H5
CONECT      C17    3 C16  N10  H6
CONECT      C21    4 N20  C29  H7   H8
CONECT      C23    4 C24  N22  H9   H10
CONECT      C24    4 C23  C25  N28  H11
CONECT      C26    4 C27  C25  H12  H13
CONECT      C27    4 C26  N22  H14  H15
CONECT      C7     4 C5   N8   H16  H17
CONECT      N8     3 C13  C7   C9
CONECT      C9     3 N15  N8   N10
CONECT      N10    3 C11  C17  C9
CONECT      O14    1 C13
CONECT      N18    2 C11  C19
CONECT      C19    3 N18  N20  N22
CONECT      N20    3 C12  C21  C19
CONECT      N22    3 C23  C27  C19
CONECT      C25    4 C24  C26  H18  H19
CONECT      N28    3 C24  H20  H21
CONECT      C29    2 C21  C30
CONECT      C30    2 C29  C31
CONECT      C31    4 C30  H23  H24  H25
CONECT      C32    2 C6   N33
CONECT      N33    1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 N28
CONECT      H21    1 N28
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
END   
HET    75J             57
HETNAM     75J 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-
HETNAM   2 75J oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benz
HETNAM   3 75J onitrile
FORMUL      75J    C24 H24 N8 O1

RESIDUE   75K     19
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   N3   O12
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C11
CONECT      C5     3 C4   O6   O7
CONECT      O6     1 C5
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     4 C8  H91C H92C H93C
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C4   C10  O12
CONECT      O12    2 C2   C11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H10    1 C10
END   
HET    75K             19
HETNAM     75K 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE
FORMUL      75K    C8 H7 N1 O3

RESIDUE   75L     68
CONECT      C2     3 N1   N3   N11
CONECT      C4     3 N3   C5   N7
CONECT      N1     2 C2   C6
CONECT      C12    4 C13  N11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  N3   H5   H6
CONECT      C15    4 C16  N9   H7   H8
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C18    4 C17  H9   H10  H11
CONECT      N3     3 C2   C4   C14
CONECT      C20    4 N19  C21  H12  H13
CONECT      C22    4 C23  C21  H14  H15
CONECT      C23    4 C22  C24  H16  H17
CONECT      C6     3 N1   C5   O10
CONECT      C5     3 C4   C6   N9
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   N9   N19
CONECT      N9     3 C15  C5   C8
CONECT      O10    1 C6
CONECT      N11    3 C2   C12  C26
CONECT      N19    3 C20  C8   C24
CONECT      C21    4 C20  C22  N25  H18
CONECT      C24    4 C23  N19  H19  H20
CONECT      N25    3 C21  H21  H22
CONECT      C26    4 N11  C27  H24  H25
CONECT      C27    3 C26  N28  N30
CONECT      N28    2 C27  C32
CONECT      C29    3 N30  C31  C37
CONECT      N30    2 C27  C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 N28  C31  C33
CONECT      C33    3 C32  C34  H26
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C34  C36  H28
CONECT      C36    3 C31  C35  H29
CONECT      C37    4 C29  H30  H31  H32
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N25
CONECT      H22    1 N25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C37
END   
HET    75L             68
HETNAM     75L 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-
HETNAM   2 75L methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimid
HETNAM   3 75L o[2,1-b]purin-4(3H)-one
FORMUL      75L    C27 H31 N9 O1

RESIDUE   75M     57
CONECT      C4     3 C3   N5   N8
CONECT      C2     3 N1   C3   O13
CONECT      N1     3 C2   C9   C25
CONECT      C6     3 N5   N7   N18
CONECT      C3     3 C4   C2   N7
CONECT      N5     2 C4   C6
CONECT      N7     3 C6   C3   C14
CONECT      N8     3 C4   C9   C12
CONECT      C9     3 N1   N8   N10
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H1
CONECT      C12    3 N8   C11  H2
CONECT      O13    1 C2
CONECT      C14    4 N7   C15  H3   H4
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    4 C16  H5   H6   H7
CONECT      N18    3 C6   C19  C23
CONECT      C19    4 N18  C20  H8   H9
CONECT      C20    4 C19  C21  N24  H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C23    4 N18  C22  H15  H16
CONECT      N24    3 C20  H17  H18
CONECT      C25    4 N1   C26  H20  H21
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C26  C30  H25
CONECT      C32    2 C29  N33
CONECT      N33    1 C32
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 N24
CONECT      H18    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C30
CONECT      H25    1 C31
END   
HET    75M             57
HETNAM     75M 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-
HETNAM   2 75M oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benz
HETNAM   3 75M onitrile
FORMUL      75M    C24 H24 N8 O1

RESIDUE   75N     63
CONECT      C1     2 C2   C23
CONECT      C2     2 C1   C25
CONECT      C3     3 C4   C5   H1
CONECT      C4     3 C3   C6   H2
CONECT      C5     3 C3   C7   H3
CONECT      C6     3 C4   C8   H4
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C6   C7   N27
CONECT      C9     3 C11  C14  N30
CONECT      C10    3 C7   C24  N28
CONECT      C11    3 C9   N29  N31
CONECT      C12    3 C26  N27  N28
CONECT      C13    3 N29  N30  N32
CONECT      C14    3 C9   N33  O36
CONECT      C15    3 N31  N33  N34
CONECT      C16    4 C17  C18  H5   H6
CONECT      C17    4 C16  C22  H7   H8
CONECT      C18    4 C16  N32  H9   H10
CONECT      C19    3 C21  N31  H11
CONECT      C20    4 C22  N32  H12  H13
CONECT      C21    3 C19  N34  H14
CONECT      C22    4 C17  C20  N35  H15
CONECT      C23    4 C1   H16  H17  H18
CONECT      C24    4 C10  H19  H20  H21
CONECT      C25    4 C2   N30  H22  H23
CONECT      C26    4 C12  N33  H24  H25
CONECT      N27    2 C8   C12
CONECT      N28    2 C10  C12
CONECT      N29    2 C11  C13
CONECT      N30    3 C9   C13  C25
CONECT      N31    3 C11  C15  C19
CONECT      N32    3 C13  C18  C20
CONECT      N33    3 C14  C15  C26
CONECT      N34    2 C15  C21
CONECT      N35    3 C22  H26  H27
CONECT      O36    1 C14
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 N35
CONECT      H27    1 N35
END   
HET    75N             63
HETNAM     75N 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-
HETNAM   2 75N methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(
HETNAM   3 75N 5H)-one
FORMUL      75N    C26 H27 N9 O1

RESIDUE   75O     40
CONECT      N3     3 C12  C15  H1
CONECT      C4     3 C3   C5   H2
CONECT      N2     2 C7   C3
CONECT      C7     3 N2   C6   O1
CONECT      C6     3 C7   C9   C5
CONECT      C9     3 C6   C10  C14
CONECT      C13    3 C12  C14  H3
CONECT      C8     4 O1   H4   H5   H6
CONECT      C16    3 C11  C15  C17
CONECT      C1     4 N1   H7   H8   H9
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H10  H11  H12
CONECT      C3     3 C4   N2   N1
CONECT      C5     3 C4   C6   H13
CONECT      O1     2 C7   C8
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C16  C10  C12
CONECT      C12    3 N3   C13  C11
CONECT      C14    3 C9   C13  CL1
CONECT      CL1    1 C14
CONECT      C15    3 N3   C16  H15
CONECT      C17    3 C16  O2   O3
CONECT      O2     2 C17  H16
CONECT      O3     1 C17
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C13
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C5
CONECT      H14    1 C10
CONECT      H15    1 C15
CONECT      H16    1 O2
END   
HET    75O             40
HETNAM     75O 6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H
HETNAM   2 75O -indole-3-carboxylic acid
FORMUL      75O    C17 H16 Cl1 N3 O3

RESIDUE   75P     70
CONECT      C4     3 C5   N3   CAV
CONECT      C5     3 C4   C6   CAD
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NBA    3 CAZ  H1   H2
CONECT      CAZ    4 NBA  CAY  H4   H5
CONECT      CAY    4 CAZ  OAX  H6   H7
CONECT      OAX    2 CAY  CAW
CONECT      CAW    3 OAX  CAC  CAV
CONECT      CAC    3 CAW  OAB  CAD
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB  H8   H9   H10
CONECT      CAD    3 C5   CAC  H11
CONECT      CAV    3 C4   CAW  H12
CONECT      C2     3 N1   N3   NBB
CONECT      NBB    3 C2   CBF  CBC
CONECT      CBF    4 NBB  CBE  H13  H14
CONECT      CBE    4 CBF  CBD  H15  H16
CONECT      CBD    4 CBE  CBC  H17  H18
CONECT      CBC    4 NBB  CBD  H19  H20
CONECT      NAG    3 C6   CAH  H21
CONECT      CAH    4 NAG  CAI  H22  H23
CONECT      CAI    4 CAH  CAJ  H24  H25
CONECT      CAJ    4 CAI  CAK  H26  H27
CONECT      CAK    4 CAJ  CAL  H28  H29
CONECT      CAL    4 CAK  NAM  H30  H31
CONECT      NAM    3 CAL  CAN  CAQ
CONECT      CAN    4 NAM  CAO  H33  H34
CONECT      CAQ    4 NAM  CAP  H35  H36
CONECT      CAP    4 CAQ  CAO  H37  H38
CONECT      CAO    4 CAN  CAP  H39  H40
CONECT      H1     1 NBA
CONECT      H2     1 NBA
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAD
CONECT      H12    1 CAV
CONECT      H13    1 CBF
CONECT      H14    1 CBF
CONECT      H15    1 CBE
CONECT      H16    1 CBE
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 NAG
CONECT      H22    1 CAH
CONECT      H23    1 CAH
CONECT      H24    1 CAI
CONECT      H25    1 CAI
CONECT      H26    1 CAJ
CONECT      H27    1 CAJ
CONECT      H28    1 CAK
CONECT      H29    1 CAK
CONECT      H30    1 CAL
CONECT      H31    1 CAL
CONECT      H33    1 CAN
CONECT      H34    1 CAN
CONECT      H35    1 CAQ
CONECT      H36    1 CAQ
CONECT      H37    1 CAP
CONECT      H38    1 CAP
CONECT      H39    1 CAO
CONECT      H40    1 CAO
END   
HET    75P             70
HETNAM     75P 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(p
HETNAM   2 75P yrrolidin-1-yl)pentyl]quinazolin-4-amine
FORMUL      75P    C24 H38 N6 O2

RESIDUE   75Q     54
CONECT      CAN    4 CAL  NBD  H1   H2
CONECT      CAL    4 CAN  NAS  H3   H4
CONECT      NAS    3 CAL  CAM  H5
CONECT      CAM    4 NAS  CAO  H7   H8
CONECT      CAO    4 CAM  NBD  H9   H10
CONECT      NBD    3 CAN  CAO  CBB
CONECT      CBB    3 NBD  CAK  NAQ
CONECT      CAK    3 CBB  CAY  H11
CONECT      NAQ    2 CBB  CAE
CONECT      CAE    3 NAQ  CAF  H12
CONECT      CAF    3 CAE  CAY  H13
CONECT      CAY    3 CAK  CAF  CAZ
CONECT      CAZ    3 CAY  CAJ  CAI
CONECT      CAJ    3 CAZ  CAW  H14
CONECT      CAW    3 CAJ  CL1  CBC
CONECT      CL1    1 CAW
CONECT      CAI    3 CAZ  CAV  H15
CONECT      CAV    3 CAI  CL2  CBC
CONECT      CL2    1 CAV
CONECT      CBC    3 CAW  CAV  OAT
CONECT      OAT    2 CBC  CAP
CONECT      CAP    4 OAT  CBA  H16  H17
CONECT      CBA    3 CAP  CAH  CAX
CONECT      CAH    3 CBA  CAG  H18
CONECT      CAG    3 CAH  CAU  H19
CONECT      CAU    3 CAG  CAA  NAR
CONECT      CAA    4 CAU  H20  H21  H22
CONECT      NAR    2 CAU  CAX
CONECT      CAX    3 CBA  NAR  CAB
CONECT      CAB    4 CAX  H23  H24  H25
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 NAS
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAK
CONECT      H12    1 CAE
CONECT      H13    1 CAF
CONECT      H14    1 CAJ
CONECT      H15    1 CAI
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAH
CONECT      H19    1 CAG
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
END   
HET    75Q             54
HETNAM     75Q 1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy
HETNAM   2 75Q ]phenyl}pyridin-2-yl)piperazine
FORMUL      75Q    C23 H24 Cl2 N4 O1

RESIDUE   75R     54
CONECT      CAN    4 CAL  NBD  H1   H2
CONECT      CAL    4 CAN  NAS  H3   H4
CONECT      NAS    3 CAL  CAM  H5
CONECT      CAM    4 NAS  CAO  H7   H8
CONECT      CAO    4 CAM  NBD  H9   H10
CONECT      NBD    3 CAN  CAO  CBA
CONECT      CBA    3 NBD  CAK  NAR
CONECT      CAK    3 CBA  CAY  H11
CONECT      NAR    2 CBA  CAF
CONECT      CAF    3 NAR  CAH  H12
CONECT      CAH    3 CAF  CAY  H13
CONECT      CAY    3 CAK  CAH  CAZ
CONECT      CAZ    3 CAY  CAJ  CAI
CONECT      CAJ    3 CAZ  CAW  H14
CONECT      CAW    3 CAJ  CL1  CBC
CONECT      CL1    1 CAW
CONECT      CAI    3 CAZ  CAV  H15
CONECT      CAV    3 CAI  CL2  CBC
CONECT      CL2    1 CAV
CONECT      CBC    3 CAW  CAV  OAT
CONECT      OAT    2 CBC  CAP
CONECT      CAP    4 OAT  CBB  H16  H17
CONECT      CBB    3 CAP  CAU  CAX
CONECT      CAU    3 CBB  CAA  CAG
CONECT      CAA    4 CAU  H18  H19  H20
CONECT      CAG    3 CAU  CAE  H21
CONECT      CAE    3 CAG  NAQ  H22
CONECT      NAQ    2 CAE  CAX
CONECT      CAX    3 CBB  NAQ  CAB
CONECT      CAB    4 CAX  H23  H24  H25
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 NAS
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAK
CONECT      H12    1 CAF
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAI
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAG
CONECT      H22    1 CAE
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
END   
HET    75R             54
HETNAM     75R 1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy
HETNAM   2 75R ]phenyl}pyridin-2-yl)piperazine
FORMUL      75R    C23 H24 Cl2 N4 O1

RESIDUE   75S     51
CONECT      CAN    4 CAL  NBC  H1   H2
CONECT      CAL    4 CAN  NAS  H3   H4
CONECT      NAS    3 CAL  CAM  H5
CONECT      CAM    4 NAS  CAO  H7   H8
CONECT      CAO    4 CAM  NBC  H9   H10
CONECT      NBC    3 CAN  CAO  CBA
CONECT      CBA    3 NBC  CAK  NAR
CONECT      CAK    3 CBA  CAX  H11
CONECT      NAR    2 CBA  CAF
CONECT      CAF    3 NAR  CAH  H12
CONECT      CAH    3 CAF  CAX  H13
CONECT      CAX    3 CAK  CAH  CAY
CONECT      CAY    3 CAX  CAJ  CAI
CONECT      CAJ    3 CAY  CAV  H14
CONECT      CAV    3 CAJ  CL2  CBB
CONECT      CL2    1 CAV
CONECT      CAI    3 CAY  CAU  H15
CONECT      CAU    3 CAI  CL1  CBB
CONECT      CL1    1 CAU
CONECT      CBB    3 CAV  CAU  OAT
CONECT      OAT    2 CBB  CAP
CONECT      CAP    4 OAT  CAZ  H16  H17
CONECT      CAZ    3 CAP  CAG  CAW
CONECT      CAG    3 CAZ  CAD  H18
CONECT      CAD    3 CAG  CAE  H19
CONECT      CAE    3 CAD  NAQ  H20
CONECT      NAQ    2 CAE  CAW
CONECT      CAW    3 CAZ  NAQ  CAA
CONECT      CAA    4 CAW  H21  H22  H23
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 NAS
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAK
CONECT      H12    1 CAF
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAI
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAG
CONECT      H19    1 CAD
CONECT      H20    1 CAE
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
END   
HET    75S             51
HETNAM     75S 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phe
HETNAM   2 75S nyl}pyridin-2-yl)piperazine
FORMUL      75S    C22 H22 Cl2 N4 O1

RESIDUE   75T     53
CONECT      CAO    4 CAM  CBA  H1   H2
CONECT      CAM    4 CAO  NAS  H3   H4
CONECT      NAS    3 CAM  CAN  H5
CONECT      CAN    4 NAS  CAP  H7   H8
CONECT      CAP    4 CAN  CBA  H9   H10
CONECT      CBA    4 CAO  CAP  CAX  H11
CONECT      CAX    3 CBA  CAL  CAF
CONECT      CAL    3 CAX  CAW  H12
CONECT      CAF    3 CAX  CAC  H13
CONECT      CAC    3 CAF  CAE  H14
CONECT      CAE    3 CAC  CAW  H15
CONECT      CAW    3 CAL  CAE  CAV
CONECT      CAV    3 CAW  CAK  CAJ
CONECT      CAK    3 CAV  CAI  H16
CONECT      CAI    3 CAK  CAU  H17
CONECT      CAJ    3 CAV  CAH  H18
CONECT      CAH    3 CAJ  CAU  H19
CONECT      CAU    3 CAI  CAH  OAT
CONECT      OAT    2 CAU  CAQ
CONECT      CAQ    4 OAT  CAZ  H20  H21
CONECT      CAZ    3 CAQ  CAG  CAY
CONECT      CAG    3 CAZ  CAB  H22
CONECT      CAB    3 CAG  CAD  H23
CONECT      CAD    3 CAB  NAR  H24
CONECT      NAR    2 CAD  CAY
CONECT      CAY    3 CAZ  NAR  CAA
CONECT      CAA    4 CAY  H25  H26  H27
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 NAS
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CBA
CONECT      H12    1 CAL
CONECT      H13    1 CAF
CONECT      H14    1 CAC
CONECT      H15    1 CAE
CONECT      H16    1 CAK
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAH
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAG
CONECT      H23    1 CAB
CONECT      H24    1 CAD
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAA
END   
HET    75T             53
HETNAM     75T 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]o
HETNAM   2 75T xy}methyl)pyridine
FORMUL      75T    C24 H26 N2 O1

RESIDUE   75U     54
CONECT      C1     3 C2   C10  C31
CONECT      C2     3 C1   C3   O35
CONECT      C3     3 C2   C4   BR5
CONECT      C4     3 C3   C9   H1
CONECT      C29    4 C28  H2   H3   H4
CONECT      C28    4 C29  O27  H5   H6
CONECT      O27    2 C28  C26
CONECT      C26    3 O27  O30  C11
CONECT      O30    1 C26
CONECT      C11    3 C26  C10  C7
CONECT      C10    3 C1   C11  C9
CONECT      C31    4 C1   N32  H7   H8
CONECT      N32    3 C31  C34  C33
CONECT      C34    4 N32  H10  H11  H12
CONECT      C33    4 N32  H13  H14  H15
CONECT      O35    2 C2   H16
CONECT      BR5    1 C3
CONECT      C9     3 C4   C10  N8
CONECT      N8     3 C9   C12  C7
CONECT      C12    4 N8   H17  H18  H19
CONECT      C7     3 C11  N8   C13
CONECT      C13    4 C7   S14  H20  H21
CONECT      S14    2 C13  C18
CONECT      C18    3 S14  C17  C19
CONECT      C17    3 C18  C16  H22
CONECT      C16    3 C17  C15  H23
CONECT      C15    3 C16  C20  H24
CONECT      C20    3 C15  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      H1     1 C4
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C29
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H10    1 C34
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C33
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 O35
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C20
CONECT      H26    1 C19
END   
HET    75U             54
HETSYN     75U Arbidol; Umifenovir
HETNAM     75U ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-met
HETNAM   2 75U hyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
FORMUL      75U    C22 H25 Br1 N2 O3 S1

RESIDUE   75V     48
CONECT      C9     3 O2   O3   C2
CONECT      O2     1 C9
CONECT      O3     2 C9   C10
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C4     3 C3   O4   N1
CONECT      C3     4 C4   C2   O1   H3
CONECT      C2     4 C9   C3   O1   H2
CONECT      O1     2 C3   C2
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   C14  C13  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C14 H151 H152 H153
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C16  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     2 C8   HO6
CONECT      C16    4 C7  H161 H162 H163
CONECT      O7     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    75V             48
HETSYN     75V CA075; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 75V -ISOLEUCYL-L-ALANINE
HETNAM     75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 75V SOLEUCYL-L-ALANINE
FORMUL      75V    C15 H24 N2 O7

RESIDUE   75W     19
CONECT      C4     3 C5   C3   S18
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      N12    2 N11  H3
CONECT      N11    2 N12  C1
CONECT      C1     3 C6   N11  C2
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      S18    4 C4   O9   O10  N8
CONECT      O9     1 S18
CONECT      O10    1 S18
CONECT      N8     3 S18  H6   H7
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N12
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 N8
CONECT      H7     1 N8
END   
HET    75W             19
HETNAM     75W 4-[(E)-diazenyl]benzene-1-sulfonamide
FORMUL      75W    C6 H7 N3 O2 S1

RESIDUE   75X     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   CAK
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   CAN
CONECT      N9     2 C4   C8
CONECT      CAK    4 O6   CAL  HAK HAKA
CONECT      CAL    4 CAK  CAV  CAZ  HAL
CONECT      CAN    3 C8   CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  OAU
CONECT      CAS    3 CAN  CAR  CAT
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      OAU    2 CAR HOAU
CONECT      CAV    4 CAL  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAL  CAY  HAZ HAZA
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT     HOAU    1 OAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
END   
HET    75X             49
HETNAM     75X 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methy
HETNAM   2 75X lphenol
FORMUL      75X    C19 H23 N5 O2

RESIDUE   75Y     32
CONECT      C4     3 C5   C3   S18
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C20    3 C19  O21  N15
CONECT      O17    1 C16
CONECT      C16    3 O17  C18  N15
CONECT      C18    3 C16  C19  H3
CONECT      C19    3 C20  C18  H4
CONECT      O21    1 C20
CONECT      N15    3 C20  C16  C14
CONECT      C14    4 N15  C12  H5   H6
CONECT      C12    3 C14  O13  N11
CONECT      O13    1 C12
CONECT      N11    3 C12  C1   H7
CONECT      C1     3 C6   N11  C2
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      S18    4 C4   O9   O10  N8
CONECT      O9     1 S18
CONECT      O10    1 S18
CONECT      N8     3 S18  H10  H11
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 N11
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 N8
CONECT      H11    1 N8
END   
HET    75Y             32
HETNAM     75Y 2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoyl
HETNAM   2 75Y phenyl)ethanamide
FORMUL      75Y    C12 H11 N3 O5 S1

RESIDUE   75Z     53
CONECT      C4     3 C5   C1   C3
CONECT      C5     3 C4   C12  C16
CONECT      C6     3 C2   O7   N18
CONECT      C8     3 C2   C9   O11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C20    4 C21  C19  H3   H4
CONECT      C21    3 C20  N22  N25
CONECT      C26    3 C23  C27  C29
CONECT      C28    3 C27  C31  H6
CONECT      C1     3 C4   C9   H7
CONECT      C2     3 C6   C8   C3
CONECT      C3     3 C4   C2   H8
CONECT      O7     1 C6
CONECT      C9     3 C8   C1   O10
CONECT      O10    2 C9   H9
CONECT      O11    2 C8   H10
CONECT      C12    3 C5   C13  H11
CONECT      C14    3 C13  C15  F17
CONECT      C16    3 C5   C15  H12
CONECT      F17    1 C14
CONECT      N18    3 C6   C19  H13
CONECT      C19    4 C20  N18  H14  H15
CONECT      N22    3 C21  C23  H16
CONECT      C23    3 C26  N22  N24
CONECT      N24    2 C23  N25
CONECT      N25    2 C21  N24
CONECT      C27    3 C26  C28  H21
CONECT      C29    3 C26  C30  H22
CONECT      C30    3 C29  C31  N34
CONECT      C31    3 C28  C30  N32
CONECT      N32    3 C31  C33  H23
CONECT      C33    3 N32  N34  H24
CONECT      N34    2 C30  C33
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 O10
CONECT      H10    1 O11
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 N18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 N22
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 N32
CONECT      H24    1 C33
END   
HET    75Z             53
HETSYN     75Z N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]et
HETSYN   2 75Z hyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxami
HETSYN   3 75Z de
HETNAM     75Z N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]et
HETNAM   2 75Z hyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
FORMUL      75Z    C24 H19 F1 N6 O3

RESIDUE   760     42
CONECT      C1     4 C2   C11  H12  H11
CONECT      C2     4 C1   C3  H22A H21A
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C12  H42  H41
CONECT      C5     3 C12  C13  N15
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  H9
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      N15    3 C5   C17  H15
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT     H22A    1 C2
CONECT     H21A    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    760             42
HETSYN     760 9-N-PHENYLMETHYLAMINO-TACRINE
HETNAM     760 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
FORMUL      760    C20 H20 N2

RESIDUE   761     28
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C11    3 C3   C12 H111
CONECT      C12    3 C11  C13  N20
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C4   C13 H141
CONECT      C17    3 C13  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H19
CONECT      N20    3 C12  C21  H20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT      H19    1 O19
CONECT      H20    1 N20
CONECT      H25    1 O25
END   
HET    761             28
HETNAM     761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID
FORMUL      761    C13 H9 N1 O5

RESIDUE   762     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    762             41
HETSYN     762 CRA_10762
HETNAM     762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 762 L}-1,1'-BIPHENYL-2-OLATE
FORMUL      762    C20 H15 Cl1 N4 O1

RESIDUE   763     54
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C1   O15
CONECT      C7     3 C8   C10  C3
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C7   C13  H3
CONECT      C13    3 C10  C12  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  O22  H7   H8
CONECT      C26    3 C25  C27  H9
CONECT      C28    3 N24  C27  C32
CONECT      C1     3 C6   C2   O14
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C7   C2
CONECT      C9     3 C8   C12  H11
CONECT      F11    1 C12
CONECT      C12    3 C13  C9   F11
CONECT      O14    2 C1   H12
CONECT      O15    2 C6   H13
CONECT      C16    3 C5   N17  O18
CONECT      N17    3 C16  C19  H14
CONECT      O18    1 C16
CONECT      C19    4 C20  N17  H15  H16
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  N24  H17  H18
CONECT      N24    3 C28  C23  C25
CONECT      C25    3 C26  N24  H19
CONECT      C27    3 C26  C28  C29
CONECT      C29    3 C27  N30  H20
CONECT      N30    2 C29  C31
CONECT      C31    3 N30  C32  H21
CONECT      C32    3 C28  C31  H22
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C26
CONECT      H10    1 C2
CONECT      H11    1 C9
CONECT      H12    1 O14
CONECT      H13    1 O15
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C32
END   
HET    763             54
HETSYN     763 4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin
HETSYN   2 763 -1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide
HETNAM     763 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]py
HETNAM   2 763 ridin-1-ylmethoxy)propyl]benzamide
FORMUL      763    C24 H22 F1 N3 O4

RESIDUE   765     52
CONECT      C1     4 C2   N7   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N1   C4   H5
CONECT      N1     3 C3   H6   H7
CONECT      C4     3 C3   O1   O5
CONECT      O1     1 C4
CONECT      C5     4 C6   N7   H9   H10
CONECT      C6     4 C5   C7   O4   H11
CONECT      C7     4 C6   O2   C8   H12
CONECT      O2     2 C7   H13
CONECT      C8     4 C7   O3   C9   H14
CONECT      O3     2 C8   H15
CONECT      C9     4 C8   O4   N2   H16
CONECT      O4     2 C6   C9
CONECT      N2     3 C9   C10  C12
CONECT      C10    3 N2   C11  N4
CONECT      C11    3 C10  N3   C14
CONECT      N3     2 C11  C12
CONECT      C12    3 N2   N3   H17
CONECT      N4     2 C10  C13
CONECT      C13    3 N4   N5   H18
CONECT      N5     2 C13  C14
CONECT      C14    3 C11  N5   N6
CONECT      N6     3 C14  H19  H20
CONECT      N7     4 C1   C5   C15  C16
CONECT      C15    4 N7   C16  H21  H22
CONECT      C16    4 N7   C15  H23  H24
CONECT      O5     2 C4   H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 N1
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 O2
CONECT      H14    1 C8
CONECT      H15    1 O3
CONECT      H16    1 C9
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 O5
END   
HET    765             52
HETNAM     765 5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl
HETNAM   2 765 }-5'-deoxyadenosine
FORMUL      765    C16 H24 N7 O5 1+

RESIDUE   766     52
CONECT      N1     3 C22  C2   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     3 C5   C8   S7
CONECT      C8     3 C6   C9   H6
CONECT      C10    3 S7   C9   C11
CONECT      C17    3 C20  C24  H7
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  C25  C29
CONECT      C22    3 N1   C18  O31
CONECT      C24    3 C17  O15  C23
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C27  C29  H9
CONECT      C2     4 N1   C3   H10  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      S7     2 C6   C10
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  N13  H15
CONECT      N13    2 C12  C14
CONECT      C14    3 C9   N13  H16
CONECT      O15    2 C24  H17
CONECT      O16    2 C23  H18
CONECT      C18    3 C22  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C24  O16  C18
CONECT      C25    3 C21  C26  H20
CONECT      C27    3 C26  C28  F30
CONECT      C29    3 C21  C28  H21
CONECT      F30    1 C27
CONECT      O31    1 C22
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C17
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 O15
CONECT      H18    1 O16
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C29
END   
HET    766             52
HETSYN     766 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl
HETSYN   2 766 )butyl][1,1'-biphenyl]-3-carboxamide
HETNAM     766 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyri
HETNAM   2 766 din-2-ylbutyl)benzamide
FORMUL      766    C24 H21 F1 N2 O3 S1

RESIDUE   767     51
CONECT      C2     4 N1   H1   H2   H3
CONECT      N1     3 C2   C1   C3
CONECT      C1     4 N1   H5   H6   H7
CONECT      C3     4 N1   C4   H8   H9
CONECT      C4     4 C3   C5   H10  H11
CONECT      C5     4 C4   N2   H12  H13
CONECT      N2     3 C5   C6   H14
CONECT      C6     3 N2   N3   N6
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   N4   C21
CONECT      N4     3 C7   C8   C9
CONECT      C8     4 N4   H16  H17  H18
CONECT      N6     2 C6   C20
CONECT      C20    3 N6   C21  C27
CONECT      C21    3 C7   C20  C22
CONECT      C27    3 C20  C25  H19
CONECT      C25    3 C27  O2   C23
CONECT      O2     2 C25  C26
CONECT      C26    4 O2   H20  H21  H22
CONECT      C23    3 C25  C22  O1
CONECT      C22    3 C21  C23  H23
CONECT      O1     2 C23  C24
CONECT      C24    4 O1   H24  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 N2
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      C9     4 N4   H4   H15  H27
CONECT      H4     1 C9
CONECT      H15    1 C9
CONECT      H27    1 C9
END   
HET    767             51
HETNAM     767 N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimeth
HETNAM   2 767 ylquinazoline-2,4-diamine
FORMUL      767    C17 H27 N5 O2

RESIDUE   768     59
CONECT      O1     2 C16  HO1
CONECT      C16    4 O1   C17  C15  H16
CONECT      C17    4 C16  O2   H17 H17A
CONECT      O2     2 C17  C18
CONECT      C18    3 O2   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  CL1  C22
CONECT      CL1    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  CL2
CONECT      CL2    1 C23
CONECT      C15    4 C16  N3   H15 H15A
CONECT      N3     3 C15  C14  C13
CONECT      C14    3 N3   N4   N2
CONECT      N4     2 C14  HN4
CONECT      C13    3 N3   C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N2
CONECT      N2     3 C14  C8   C7
CONECT      C7     4 N2   C6   H7   H7A
CONECT      C6     4 C7   N1   H6   H6A
CONECT      N1     3 C6   C5   C1
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 N1   C2   H1   H1A
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
END   
HET    768             59
HETSYN     768 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)
HETSYN   2 768 ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol
HETNAM     768 (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piper
HETNAM   2 768 idin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan
HETNAM   3 768 -2-ol
FORMUL      768    C23 H28 Cl2 N4 O2

RESIDUE   769     54
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   C14  H3
CONECT      C10    3 C7   C9   H4
CONECT      C13    3 C9   C14  O16
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C26    3 C28  C25  H9
CONECT      C28    3 C26  C27  C29
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   F17
CONECT      C3     3 C4   C2   H11
CONECT      C9     3 C10  C13  C11
CONECT      C11    3 C9   O12  N18
CONECT      O12    1 C11
CONECT      C14    3 C8   C13  O15
CONECT      O15    2 C14  H12
CONECT      O16    2 C13  H13
CONECT      F17    1 C2
CONECT      N18    3 C11  C19  H14
CONECT      C19    4 C20  N18  H15  H16
CONECT      C23    4 C22  N24  H17  H18
CONECT      N24    3 C23  C25  C27
CONECT      C25    3 C26  N24  H19
CONECT      C27    3 C28  N24  C32
CONECT      C29    3 C28  N30  H20
CONECT      N30    2 C29  C31
CONECT      C31    3 N30  C32  H21
CONECT      C32    3 C27  C31  H22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 O15
CONECT      H13    1 O16
CONECT      H14    1 N18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C32
END   
HET    769             54
HETSYN     769 4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyr
HETSYN   2 769 idin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide
HETNAM     769 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c
HETNAM   2 769 ]pyridin-1-ylpent-3-enyl]benzamide
FORMUL      769    C25 H22 F1 N3 O3

RESIDUE   76A     62
CONECT      O1     2 C5   HO1
CONECT      C2     3 C3   C7   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C9   C13  C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C8   N15  C18
CONECT      N15    2 C14  N16
CONECT      N16    3 N15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C21
CONECT      C19    3 C17  C20  C22
CONECT      C20    3 C19  C21  C25
CONECT      C21    4 C18  C20 H211 H212
CONECT      C22    3 C19  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C24  N27  O28
CONECT      N27    3 C26  C29  H27
CONECT      O28    1 C26
CONECT      C29    4 N27  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  O35  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      O35    2 C32  H35
CONECT      H35    1 O35
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H27    1 N27
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 N16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    76A             62
HETSYN     76A 3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]P
HETSYN   2 76A YRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE
HETNAM     76A 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4
HETNAM   2 76A -DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE
FORMUL      76A    C29 H27 N3 O3

RESIDUE   76B     52
CONECT      N3     2 C2   N5
CONECT      C6     3 C1   C11  O23
CONECT      C7     3 C10  C1   H2
CONECT      C8     3 C15  N4   N5
CONECT      C10    3 C7   C12  C14
CONECT      C13    3 C17  C2   C31
CONECT      C15    4 C8   C25  H3   H4
CONECT      C17    3 C13  C22  H5
CONECT      C20    3 C14  C29  H6
CONECT      C21    3 C28  C14  H7
CONECT      C22    3 C17  N16  C32
CONECT      C26    3 C28  C29  F30
CONECT      C28    3 C21  C26  H8
CONECT      C1     3 C6   C7   C9
CONECT      C2     3 N3   C13  N4
CONECT      N4     2 C8   C2
CONECT      N5     3 N3   C8   H1
CONECT      C9     3 C1   O18  N19
CONECT      C11    3 C6   C12  O24
CONECT      C12    3 C10  C11  H9
CONECT      C14    3 C10  C20  C21
CONECT      N16    2 C22  C27
CONECT      O18    1 C9
CONECT      N19    3 C9   C25  H10
CONECT      O23    2 C6   H11
CONECT      O24    2 C11  H12
CONECT      C25    4 C15  N19  H13  H14
CONECT      C27    3 N16  C31  H15
CONECT      C29    3 C20  C26  H16
CONECT      F30    1 C26
CONECT      C31    3 C13  C27  H17
CONECT      C32    4 C22  H18  H19  H20
CONECT      H2     1 C7
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C28
CONECT      H9     1 C12
CONECT      H10    1 N19
CONECT      H11    1 O23
CONECT      H12    1 O24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H1     1 N5
END   
HET    76B             52
HETSYN     76B 4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-
HETSYN   2 76B 1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxami
HETSYN   3 76B de
HETNAM     76B 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyrid
HETNAM   2 76B in-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide
FORMUL      76B    C23 H20 F1 N5 O3

RESIDUE   76C     50
CONECT      C10    2 C02  N11
CONECT      C13    4 C12  H1   H2   H3
CONECT      C17    3 C20  C16  C18
CONECT      C20    3 C17  C21  CL2
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C26    3 N15  C27  C31
CONECT      C01    3 C02  N06  N09
CONECT      C02    3 C10  C01  C03
CONECT      C03    3 C02  N04  N07
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  N08
CONECT      N06    2 C01  C05
CONECT      N07    3 C03  H6   H7
CONECT      N08    3 C05  H8   H9
CONECT      N09    3 C01  C12  H10
CONECT      N11    1 C10
CONECT      C12    4 C13  N09  C14  H11
CONECT      C14    3 C12  N15  N19
CONECT      N15    3 C26  C14  C16
CONECT      C16    3 C17  N15  O25
CONECT      C18    3 C17  N19  C23
CONECT      N19    2 C14  C18
CONECT      C23    3 C22  C18  H12
CONECT      CL2    1 C20
CONECT      O25    1 C16
CONECT      C27    3 C26  N28  H13
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H14
CONECT      C30    3 C29  C31  F33
CONECT      C31    3 C26  C30  C32
CONECT      C32    4 C31  H15  H16  H17
CONECT      F33    1 C30
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 N07
CONECT      H7     1 N07
CONECT      H8     1 N08
CONECT      H9     1 N08
CONECT      H10    1 N09
CONECT      H11    1 C12
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
END   
HET    76C             50
HETNAM     76C 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoran
HETNAM   2 76C yl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-
HETNAM   3 76C yl]ethyl]amino]pyrimidine-5-carbonitrile
FORMUL      76C    C21 H17 Cl1 F1 N9 O1

RESIDUE   76D     42
CONECT      OAG    1 CAK
CONECT      CAK    3 OAG  OAH  CAO
CONECT      OAH    2 CAK  H1
CONECT      CAO    3 CAK  CAM  CAN
CONECT      CAM    3 CAO  CAQ  CAI
CONECT      CAQ    4 CAM  CAD  CAC  H2
CONECT      CAD    4 CAQ  H3   H4   H5
CONECT      CAC    4 CAQ  H6   H7   H8
CONECT      CAI    3 CAM  CAL  H9
CONECT      CAL    3 CAI  CAP  CAJ
CONECT      CAP    4 CAL  CAB  CAA  H10
CONECT      CAB    4 CAP  H11  H12  H13
CONECT      CAA    4 CAP  H14  H15  H16
CONECT      CAJ    3 CAL  CAN  H17
CONECT      CAN    3 CAO  CAJ  CAR
CONECT      CAR    4 CAN  CAF  CAE  H18
CONECT      CAF    4 CAR  H19  H20  H21
CONECT      CAE    4 CAR  H22  H23  H24
CONECT      H1     1 OAH
CONECT      H2     1 CAQ
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAI
CONECT      H10    1 CAP
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAJ
CONECT      H18    1 CAR
CONECT      H19    1 CAF
CONECT      H20    1 CAF
CONECT      H21    1 CAF
CONECT      H22    1 CAE
CONECT      H23    1 CAE
CONECT      H24    1 CAE
END   
HET    76D             42
HETSYN     76D 2,4,6-triisopropylbenzoic acid
HETNAM     76D 2,4,6-tri(propan-2-yl)benzoic acid
FORMUL      76D    C16 H24 O2

RESIDUE   76E     52
CONECT      C1     3 C3   C7   H1
CONECT      C2     3 C6   C8   H2
CONECT      C3     3 C1   C13  H3
CONECT      C4     3 C5   C14  H4
CONECT      C5     3 C4   C15  H5
CONECT      C6     3 C2   C16  H6
CONECT      C7     3 C1   C17  H7
CONECT      C8     3 C2   C18  H8
CONECT      C9     3 C12  C14  H9
CONECT      C10    3 C13  C17  H10
CONECT      C11    3 C16  C18  C19
CONECT      C12    3 C9   C15  C20
CONECT      C13    3 C3   C10  C23
CONECT      C14    3 C4   C9   N25
CONECT      C15    3 C5   C12  O29
CONECT      C16    3 C6   C11  F30
CONECT      C17    3 C7   C10  S34
CONECT      C18    3 C8   C11 CL35
CONECT      C19    3 C11  N25  O26
CONECT      C20    4 C12  N24 H201 H202
CONECT      C21    4 C22  N24 H211 H212
CONECT      C22    4 C21  O29 H221 H222
CONECT      C23    4 C13  F31  F32  F33
CONECT      N24    3 C20  C21  S34
CONECT      N25    3 C14  C19  H25
CONECT      O26    1 C19
CONECT      O27    1 S34
CONECT      O28    1 S34
CONECT      O29    2 C15  C22
CONECT      F30    1 C16
CONECT      F31    1 C23
CONECT      F32    1 C23
CONECT      F33    1 C23
CONECT      S34    4 C17  N24  O27  O28
CONECT     CL35    1 C18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    76E             52
HETNAM     76E 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFO
HETNAM   2 76E NYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE
FORMUL      76E    C23 H17 Cl1 F4 N2 O4 S1

RESIDUE   76F    127
CONECT      C2     4 C1   C3   O2   H1
CONECT      C1     4 C2   O3P  H2   H3
CONECT      N      3 C5   H4   H5
CONECT      C3     4 C2   O3   H7   H8
CONECT      C4     4 C5   O4P  H9   H10
CONECT      C5     4 N    C4   H11  H12
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  C16  H21  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      C17    4 C16  C18  H25  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C18  C20  H29
CONECT      C20    4 C19  C21  H31  H32
CONECT      C21    3 C20  C22  H33
CONECT      C22    3 C21  H35  C23
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32  H38  H39
CONECT      C32    4 C31  C33  H40  H41
CONECT      C33    4 C32  C34  H42  H43
CONECT      C34    4 C33  C35  H44  H45
CONECT      C35    4 C34  C36  H46  H47
CONECT      C36    4 C35  C37  H48  H49
CONECT      C37    4 C36  C38  H50  H51
CONECT      C38    4 C37  C39  H52  H53
CONECT      C39    4 C38  C40  H54  H55
CONECT      C40    3 C39  C41  H56
CONECT      C41    3 C40  C42  H58
CONECT      C42    4 C41  C43  H60  H61
CONECT      C43    4 C42  C44  H62  H63
CONECT      C44    4 C43  C45  H64  H65
CONECT      C45    4 C44  C46  H66  H67
CONECT      C46    4 C45  C47  H68  H69
CONECT      C47    4 C46  H70  H71  H72
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O1P    1 P
CONECT      O2P    2 P    H73
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H29    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H35    1 C22
CONECT      H38    1 C31
CONECT      H39    1 C31
CONECT      H40    1 C32
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 C36
CONECT      H49    1 C36
CONECT      H50    1 C37
CONECT      H51    1 C37
CONECT      H52    1 C38
CONECT      H53    1 C38
CONECT      H54    1 C39
CONECT      H55    1 C39
CONECT      H56    1 C40
CONECT      H58    1 C41
CONECT      H60    1 C42
CONECT      H61    1 C42
CONECT      H62    1 C43
CONECT      H63    1 C43
CONECT      H64    1 C44
CONECT      H65    1 C44
CONECT      H66    1 C45
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 C46
CONECT      H70    1 C47
CONECT      H71    1 C47
CONECT      H72    1 C47
xxCONECT      H73    1 O2P
CONECT      C23    4 C22  C24  H6   H28
CONECT      C24    4 C23  C25  H30  H34
CONECT      C25    4 C24  C26  H36  H37
CONECT      C26    4 C25  C27  H57  H59
CONECT      C27    4 C26  H74  H75  H76
CONECT      H6     1 C23
CONECT      H28    1 C23
CONECT      H30    1 C24
CONECT      H34    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H57    1 C26
CONECT      H59    1 C26
CONECT      H74    1 C27
CONECT      H75    1 C27
CONECT      H76    1 C27
END   
HET    76F            127
HETSYN     76F DOPE
HETNAM     76F (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-t
HETNAM   2 76F rioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-o
HETNAM   3 76F ctadeca-9,12-dienoate
FORMUL      76F    C41 H76 N1 O8 P1

RESIDUE   76G     52
CONECT      N1     3 C22  C2   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     3 C5   C8   S7
CONECT      C8     3 C6   C9   H6
CONECT      C10    3 S7   C9   C11
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  H7
CONECT      C17    3 C20  C24  H8
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  C25  C29
CONECT      C22    3 N1   C18  O31
CONECT      C24    3 C17  O15  C23
CONECT      C26    3 C25  C27  H9
CONECT      C28    3 C27  C29  H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      C3     4 C4   C2   H13  H14
CONECT      S7     2 C6   C10
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  N12  H15
CONECT      C14    3 C13  C9   H16
CONECT      O15    2 C24  H17
CONECT      O16    2 C23  H18
CONECT      C18    3 C22  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C24  O16  C18
CONECT      C25    3 C21  C26  H20
CONECT      C27    3 C26  C28  F30
CONECT      C29    3 C21  C28  H21
CONECT      F30    1 C27
CONECT      O31    1 C22
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C17
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 O15
CONECT      H18    1 O16
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C29
END   
HET    76G             52
HETSYN     76G 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl
HETSYN   2 76G )butyl][1,1'-biphenyl]-3-carboxamide
HETNAM     76G 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyri
HETNAM   2 76G din-2-ylbutyl)benzamide
FORMUL      76G    C24 H21 F1 N2 O3 S1

RESIDUE   76H     61
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H3
CONECT      N      4 CA   H4   H5   H6
CONECT      CB     4 CA   CAM  H8   H7
CONECT      CAM    4 CB   CAY  H9   H10
CONECT      CAY    4 CAM  NAR  CAN  H11
CONECT      NAR    4 CAY  CAK  H32  H12
CONECT      CAK    4 NAR  CAJ  H15  H14
CONECT      CAJ    4 CAK  CAA  H17  H16
CONECT      CAA    4 CAJ  H20  H18  H19
CONECT      CAN    4 CAY  CBB  H21  H22
CONECT      CBB    4 CAN  OAS  CAZ  H23
CONECT      OAS    2 CBB  CBC
CONECT      CAZ    4 CBB  OAF  CBA  H24
CONECT      OAF    2 CAZ  H25
CONECT      CBA    4 CAZ  OAG  CBC  H26
CONECT      OAG    2 CBA  H27
CONECT      CBC    4 OAS  CBA  N9   H28
CONECT      N9     3 C4   C8   CBC
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H29
CONECT      N6     3 C6   H31  H30
CONECT      OXT    2 C    H2
CONECT      H1     1 C8
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H8     1 CB
CONECT      H7     1 CB
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAY
CONECT      H32    1 NAR
CONECT      H15    1 CAK
CONECT      H14    1 CAK
CONECT      H17    1 CAJ
CONECT      H16    1 CAJ
CONECT      H20    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CBB
CONECT      H24    1 CAZ
CONECT      H25    1 OAF
CONECT      H26    1 CBA
CONECT      H27    1 OAG
CONECT      H28    1 CBC
CONECT      H29    1 C2
CONECT      H31    1 N6
CONECT      H30    1 N6
CONECT      H2     1 OXT
CONECT      H6     1 N
CONECT      H12    1 NAR
END   
HET    76H             61
HETNAM     76H [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminop
HETNAM   2 76H urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-
HETNAM   3 76H oxidanyl-6-oxidanylidene-hexan-2-yl]-propyl-azanium
FORMUL      76H    C18 H31 N7 O5 2+

RESIDUE   76I     21
CONECT      C8     4 C10  N5   C9   H1
CONECT      C10    4 C8   H2   H3   H4
CONECT      O3     1 C1
CONECT      C1     3 O3   O2   C3
CONECT      O2     2 C1   H5
CONECT      C3     4 C1   O6   N5   H6
CONECT      O6     2 C3   H7
CONECT      N5     3 C8   C3   O7
CONECT      O7     2 N5   H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 O6
CONECT      H8     1 O7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
END   
HET    76I             21
HETSYN     76I 2-hydroxy-2-(hydroxy(isopropyl)amino)acetate; (2S)-2-Hy
HETSYN   2 76I droxy-2-[hydroxy(propan-2-yl)amino]acetic acid; 8743839
HETSYN   3 76I 7
HETNAM     76I (2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic 
HETNAM   2 76I acid
FORMUL      76I    C5 H11 N O4

RESIDUE   76J     67
CONECT      C1     4 C2   H44  H46  H45
CONECT      C2     4 C1   C3   H48  H47
CONECT      C3     4 C2   C4   H50  H49
CONECT      C5     4 C4   N6   H53  H54
CONECT      C7     4 C8   C15  N6   H35
CONECT      C8     4 C7   C9   H55  H56
CONECT      C10    4 C12  C9   N11  H36
CONECT      C12    3 C10  O13  O14
CONECT      C15    4 C7   C16  H59  H60
CONECT      C16    4 C15  O17  C21  H40
CONECT      O17    2 C16  C18
CONECT      C19    4 C21  C18  O20  H42
CONECT      C21    4 C16  C19  O22  H43
CONECT      C24    3 N23  N25  H63
CONECT      C26    3 C27  N25  C32
CONECT      C27    3 C26  N28  N29
CONECT      C4     4 C3   C5   H51  H52
CONECT      N6     4 C5   C7   H34  H33
CONECT      C9     4 C8   C10  H57  H58
CONECT      N11    4 C10  H38  H39  H37
CONECT      O13    1 C12
CONECT      O14    2 C12  H1
CONECT      C18    4 O17  C19  N23  H41
CONECT      O20    2 C19  H61
CONECT      O22    2 C21  H62
CONECT      N23    3 C24  C18  C32
CONECT      N25    2 C24  C26
CONECT      N28    3 C27  H64  H65
CONECT      N29    2 C27  C30
CONECT      C30    3 N29  N31  H66
CONECT      N31    2 C30  C32
CONECT      C32    3 C26  N23  N31
CONECT      H44    1 C1
CONECT      H46    1 C1
CONECT      H45    1 C1
CONECT      H48    1 C2
CONECT      H47    1 C2
CONECT      H50    1 C3
CONECT      H49    1 C3
CONECT      H53    1 C5
CONECT      H54    1 C5
CONECT      H35    1 C7
CONECT      H55    1 C8
CONECT      H56    1 C8
CONECT      H36    1 C10
CONECT      H59    1 C15
CONECT      H60    1 C15
CONECT      H40    1 C16
CONECT      H42    1 C19
CONECT      H43    1 C21
CONECT      H63    1 C24
CONECT      H51    1 C4
CONECT      H52    1 C4
CONECT      H34    1 N6
CONECT      H33    1 N6
CONECT      H57    1 C9
CONECT      H58    1 C9
CONECT      H38    1 N11
CONECT      H39    1 N11
CONECT      H37    1 N11
CONECT      H1     1 O14
CONECT      H41    1 C18
CONECT      H61    1 O20
CONECT      H62    1 O22
CONECT      H64    1 N28
CONECT      H65    1 N28
CONECT      H66    1 C30
END   
HET    76J             67
HETNAM     76J [(2~{S},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminop
HETNAM   2 76J urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-
HETNAM   3 76J oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium
FORMUL      76J    C20 H35 N7 O5 2+

RESIDUE   76K     62
CONECT      C2     3 C10  N1   N3
CONECT      C6     3 C10  N5   N7
CONECT      C8     3 N7   N9   H46
CONECT      C10    3 C2   C6   N9
CONECT      C11    4 N7   O12  C30  H32
CONECT      C13    4 C14  C28  O12  H33
CONECT      C14    4 C13  C15  H47  H48
CONECT      C15    4 C14  C16  N23  H34
CONECT      C16    4 C15  C17  H49  H50
CONECT      C24    4 C25  N23  H54  H53
CONECT      C25    4 C24  C26  H55  H56
CONECT      C26    4 C25  O27  H57  H58
CONECT      C28    4 C13  O29  C30  H41
CONECT      N1     3 C2   H43  H44
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H45
CONECT      N5     2 C6   C4
CONECT      N7     3 C6   C8   C11
CONECT      N9     2 C8   C10
CONECT      O12    2 C11  C13
CONECT      C17    4 C16  C18  H52  H51
CONECT      C18    4 C17  N19  C20  H35
CONECT      N19    4 C18  H36  H37  H38
CONECT      C20    3 C18  O21  O22
CONECT      O21    2 C20  H1
CONECT      O22    1 C20
CONECT      N23    4 C15  C24  H39  H40
CONECT      O27    2 C26  H59
CONECT      O29    2 C28  H60
CONECT      C30    4 C11  C28  O31  H42
CONECT      O31    2 C30  H61
CONECT      H46    1 C8
CONECT      H32    1 C11
CONECT      H33    1 C13
CONECT      H47    1 C14
CONECT      H48    1 C14
CONECT      H34    1 C15
CONECT      H49    1 C16
CONECT      H50    1 C16
CONECT      H54    1 C24
CONECT      H53    1 C24
CONECT      H55    1 C25
CONECT      H56    1 C25
CONECT      H57    1 C26
CONECT      H58    1 C26
CONECT      H41    1 C28
CONECT      H43    1 N1
CONECT      H44    1 N1
CONECT      H45    1 C4
CONECT      H52    1 C17
CONECT      H51    1 C17
CONECT      H35    1 C18
CONECT      H36    1 N19
CONECT      H37    1 N19
CONECT      H38    1 N19
CONECT      H1     1 O21
CONECT      H39    1 N23
CONECT      H40    1 N23
CONECT      H59    1 O27
CONECT      H60    1 O29
CONECT      H42    1 C30
CONECT      H61    1 O31
END   
HET    76K             62
HETNAM     76K [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminop
HETNAM   2 76K urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-
HETNAM   3 76K oxidanyl-6-oxidanylidene-hexan-2-yl]-(3-oxidanylpropyl)
HETNAM   4 76K azanium
FORMUL      76K    C18 H31 N7 O6 2+

RESIDUE   76L     62
CONECT      C1     4 C2   H45  H46  H44
CONECT      C2     4 C1   O3   C4   H32
CONECT      C6     4 C7   C14  N5   H35
CONECT      C7     4 C6   C8   H50  H51
CONECT      C8     4 C7   C9   H52  H53
CONECT      C11    3 C9   O12  O13
CONECT      C14    4 C6   C15  H54  H55
CONECT      C15    4 C14  O16  C20  H40
CONECT      C23    3 N22  N24  H58
CONECT      C25    3 C26  C31  N24
CONECT      C26    3 C25  N27  N28
CONECT      C31    3 C25  N22  N30
CONECT      O3     2 C2   H47
CONECT      C4     4 C2   N5   H49  H48
CONECT      N5     4 C6   C4   H33  H34
CONECT      C9     4 C8   C11  N10  H36
CONECT      N10    4 C9   H37  H39  H38
CONECT      O12    1 C11
CONECT      O13    2 C11  H1
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  N22  H41
CONECT      C18    4 C17  O19  C20  H42
CONECT      O19    2 C18  H56
CONECT      C20    4 C15  C18  O21  H43
CONECT      O21    2 C20  H57
CONECT      N22    3 C23  C31  C17
CONECT      N24    2 C23  C25
CONECT      N27    3 C26  H60  H59
CONECT      N28    2 C26  C29
CONECT      C29    3 N28  N30  H61
CONECT      N30    2 C31  C29
CONECT      H45    1 C1
CONECT      H46    1 C1
CONECT      H44    1 C1
CONECT      H32    1 C2
CONECT      H35    1 C6
CONECT      H50    1 C7
CONECT      H51    1 C7
CONECT      H52    1 C8
CONECT      H53    1 C8
CONECT      H54    1 C14
CONECT      H55    1 C14
CONECT      H40    1 C15
CONECT      H58    1 C23
CONECT      H47    1 O3
CONECT      H49    1 C4
CONECT      H48    1 C4
CONECT      H33    1 N5
CONECT      H36    1 C9
CONECT      H37    1 N10
CONECT      H39    1 N10
CONECT      H1     1 O13
CONECT      H41    1 C17
CONECT      H42    1 C18
CONECT      H56    1 O19
CONECT      H43    1 C20
CONECT      H57    1 O21
CONECT      H60    1 N27
CONECT      H59    1 N27
CONECT      H61    1 C29
CONECT      H34    1 N5
CONECT      H38    1 N10
END   
HET    76L             62
HETNAM     76L [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminop
HETNAM   2 76L urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-
HETNAM   3 76L oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidany
HETNAM   4 76L lpropyl]azanium
FORMUL      76L    C18 H31 N7 O6 2+

RESIDUE   76M     64
CONECT      C1     4 C2   H44  H43  H45
CONECT      C2     4 C1   C3   C4   H46
CONECT      C3     4 C2   H49  H48  H47
CONECT      C6     4 C7   C14  N5   H34
CONECT      C7     4 C6   C8   H52  H53
CONECT      C8     4 C7   C9   H55  H54
CONECT      C11    3 C9   O12  O13
CONECT      C14    4 C6   C15  H56  H57
CONECT      C15    4 C14  O16  C20  H39
CONECT      C23    3 N22  N24  H60
CONECT      C25    3 C26  C31  N24
CONECT      C26    3 C25  N27  N28
CONECT      C31    3 C25  N22  N30
CONECT      C4     4 C2   N5   H51  H50
CONECT      N5     4 C6   C4   H32  H33
CONECT      C9     4 C8   C11  N10  H35
CONECT      N10    4 C9   H36  H38  H37
CONECT      O12    1 C11
CONECT      O13    2 C11  H1
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  N22  H40
CONECT      C18    4 C17  O19  C20  H41
CONECT      O19    2 C18  H58
CONECT      C20    4 C15  C18  O21  H42
CONECT      O21    2 C20  H59
CONECT      N22    3 C23  C31  C17
CONECT      N24    2 C23  C25
CONECT      N27    3 C26  H62  H61
CONECT      N28    2 C26  C29
CONECT      C29    3 N28  N30  H63
CONECT      N30    2 C31  C29
CONECT      H44    1 C1
CONECT      H43    1 C1
CONECT      H45    1 C1
CONECT      H46    1 C2
CONECT      H49    1 C3
CONECT      H48    1 C3
CONECT      H47    1 C3
CONECT      H34    1 C6
CONECT      H52    1 C7
CONECT      H53    1 C7
CONECT      H55    1 C8
CONECT      H54    1 C8
CONECT      H56    1 C14
CONECT      H57    1 C14
CONECT      H39    1 C15
CONECT      H60    1 C23
CONECT      H51    1 C4
CONECT      H50    1 C4
CONECT      H32    1 N5
CONECT      H33    1 N5
CONECT      H35    1 C9
CONECT      H36    1 N10
CONECT      H38    1 N10
CONECT      H37    1 N10
CONECT      H1     1 O13
CONECT      H40    1 C17
CONECT      H41    1 C18
CONECT      H58    1 O19
CONECT      H42    1 C20
CONECT      H59    1 O21
CONECT      H62    1 N27
CONECT      H61    1 N27
CONECT      H63    1 C29
END   
HET    76M             64
HETNAM     76M [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminop
HETNAM   2 76M urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-
HETNAM   3 76M oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)az
HETNAM   4 76M anium
FORMUL      76M    C19 H33 N7 O5 2+

RESIDUE   76O     65
CONECT      C2     3 C10  N1   N3
CONECT      C6     3 C10  N5   N7
CONECT      C8     3 N7   N9   H49
CONECT      C10    3 C2   C6   N9
CONECT      C11    4 N7   O12  C33  H35
CONECT      C13    4 C14  C31  O12  H36
CONECT      C14    4 C13  C15  H51  H50
CONECT      C15    4 C14  C16  N23  H37
CONECT      C16    4 C15  C17  H52  H53
CONECT      C24    4 C25  N23  H56  H57
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H58
CONECT      C27    3 C26  C28  H59
CONECT      C28    3 C27  C29  H60
CONECT      C31    4 C13  O32  C33  H44
CONECT      N1     3 C2   H47  H46
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H48
CONECT      N5     2 C6   C4
CONECT      N7     3 C6   C8   C11
CONECT      N9     2 C8   C10
CONECT      O12    2 C11  C13
CONECT      C17    4 C16  C18  H54  H55
CONECT      C18    4 C17  N19  C20  H38
CONECT      N19    4 C18  H39  H41  H40
CONECT      C20    3 C18  O21  O22
CONECT      O21    2 C20  H1
CONECT      O22    1 C20
CONECT      N23    4 C15  C24  H43  H42
CONECT      C29    3 C28  C30  H61
CONECT      C30    3 C25  C29  H62
CONECT      O32    2 C31  H63
CONECT      C33    4 C11  C31  O34  H45
CONECT      O34    2 C33  H64
CONECT      H49    1 C8
CONECT      H35    1 C11
CONECT      H36    1 C13
CONECT      H51    1 C14
CONECT      H50    1 C14
CONECT      H37    1 C15
CONECT      H52    1 C16
CONECT      H53    1 C16
CONECT      H56    1 C24
CONECT      H57    1 C24
CONECT      H58    1 C26
CONECT      H59    1 C27
CONECT      H60    1 C28
CONECT      H44    1 C31
CONECT      H47    1 N1
CONECT      H46    1 N1
CONECT      H48    1 C4
CONECT      H54    1 C17
CONECT      H55    1 C17
CONECT      H38    1 C18
CONECT      H39    1 N19
CONECT      H41    1 N19
CONECT      H40    1 N19
CONECT      H1     1 O21
CONECT      H43    1 N23
CONECT      H42    1 N23
CONECT      H61    1 C29
CONECT      H62    1 C30
CONECT      H63    1 O32
CONECT      H45    1 C33
CONECT      H64    1 O34
END   
HET    76O             65
HETNAM     76O [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminop
HETNAM   2 76O urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-
HETNAM   3 76O oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azan
HETNAM   4 76O ium
FORMUL      76O    C22 H31 N7 O5 2+

RESIDUE   76P     43
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  H1
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  O11
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 N01  C05  C10
CONECT      C07    3 C05  C08  H2
CONECT      C08    3 C07  C09  N12
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C06  C09  H4
CONECT      O11    2 C04  C13
CONECT      N12    3 C08  O22  O23
CONECT      C13    4 O11  C14  C18  H5
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C15  C17  N19  H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C13  C17  H13  H14
CONECT      N19    3 C16  C20  C21
CONECT      C20    4 N19  H16  H17  H18
CONECT      C21    4 N19  H19  H20  H21
CONECT      O22    1 N12
CONECT      O23    1 N12
CONECT      H1     1 C02
CONECT      H2     1 C07
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
END   
HET    76P             43
HETNAM     76P ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cycloh
HETNAM   2 76P exan-1-amine
FORMUL      76P    C16 H20 N4 O3

RESIDUE   76Q     60
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  H1
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 N01  C05  C10
CONECT      C07    3 C05  C08  H2
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C06  C09  H4
CONECT      C11    3 C03  C14  C18
CONECT      C12    4 C04  C21  H5   H6
CONECT      C13    3 C08  C26  C30
CONECT      C14    3 C11  C15  H7
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C11  C17  H9
CONECT      C19    4 C15  H10  H11  H12
CONECT      C20    4 C17  H13  H14  H15
CONECT      C21    4 C12  C22  H16  H17
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    4 C22  N24  H20  H21
CONECT      N24    3 C23  C25  H22
CONECT      C25    4 N24  H24  H25  H26
CONECT      C26    3 C13  N27  H27
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  C30  O31
CONECT      C30    3 C13  C29  H29
CONECT      O31    2 C29  H30
CONECT      H1     1 C02
CONECT      H2     1 C07
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C30
CONECT      H30    1 O31
END   
HET    76Q             60
HETNAM     76Q 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quino
HETNAM   2 76Q lin-6-yl]pyridin-3-ol
FORMUL      76Q    C27 H29 N3 O1

RESIDUE   76R     85
CONECT      O2D    2 CGD  H1
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    1 CGD
CONECT      CBD    4 CGD  CAD HBD1 HBD2
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD3 HMD1 HMD2
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  HHA
CONECT      ND     3 C4D  C1D  MN
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      MN     4 ND   NB   NC   NA
CONECT      NB     3 MN   C4B  C1B
CONECT      C4B    3 NB   C3B  CHC
CONECT      C3B    3 C4B  CAB  C2B
CONECT      O2B    1 CGB
CONECT      CGB    3 O2B  O1B  CBB
CONECT      O1B    2 CGB  H2
CONECT      CBB    4 CGB  CAB HBB2 HBB1
CONECT      CAB    4 C3B  CBB HAB2 HAB1
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      NC     3 MN   C4C  C1C
CONECT      C4C    3 CHD  NC   C3C
CONECT      C3C    3 C4C  CAC  C2C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O2C  O1C
CONECT      O2C    1 CGC
CONECT      O1C    2 CGC  H3
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C HMC3 HMC1 HMC2
CONECT      C1C    3 NC   C2C  CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      NA     3 MN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA HAA2 HAA1
CONECT      CBA    4 CAA  CGA HBA2 HBA1
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H4
CONECT      O2A    1 CGA
CONECT      H1     1 O2D
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HMD3    1 CMD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      H2     1 O1B
CONECT     HBB2    1 CBB
CONECT     HBB1    1 CBB
CONECT     HAB2    1 CAB
CONECT     HAB1    1 CAB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HHB    1 CHB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H3     1 O1C
CONECT     HMC3    1 CMC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT      HHC    1 CHC
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA2    1 CAA
CONECT     HAA1    1 CAA
CONECT     HBA2    1 CBA
CONECT     HBA1    1 CBA
CONECT      H4     1 O1A
END   
HET    76R             85
HETSYN     76R Manganese-Coproporphyrin III
HETNAM     76R [3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,1
HETNAM   2 76R 8-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propano
HETNAM   3 76R ato)(2-)]manganese
FORMUL      76R    C36 H36 Mn1 N4 O8

RESIDUE   76S     49
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C1   O15
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C9   C11  F13
CONECT      C20    3 C24  N19  N21
CONECT      C22    3 N19  N23  C25
CONECT      C24    3 C20  C30  C31
CONECT      C28    3 N26  C30  H3
CONECT      C1     3 C6   C2   O14
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  H7
CONECT      F13    1 C10
CONECT      O14    2 C1   H8
CONECT      O15    2 C6   H9
CONECT      C16    3 C5   N17  O18
CONECT      N17    3 C16  C27  H10
CONECT      O18    1 C16
CONECT      N19    3 C20  C22  H11
CONECT      N21    2 C20  N23
CONECT      N23    2 C22  N21
CONECT      C25    4 C22  C27  H12  H13
CONECT      N26    2 C28  C29
CONECT      C27    4 N17  C25  H14  H15
CONECT      C29    3 N26  C31  H16
CONECT      C30    3 C24  C28  H17
CONECT      C31    3 C24  C29  H18
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C28
CONECT      H4     1 C2
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 O14
CONECT      H9     1 O15
CONECT      H10    1 N17
CONECT      H11    1 N19
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
END   
HET    76S             49
HETSYN     76S 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4
HETSYN   2 76S -triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide
HETNAM     76S 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1
HETNAM   2 76S H-1,2,4-triazol-5-yl)ethyl]benzamide
FORMUL      76S    C22 H18 F1 N5 O3

RESIDUE   76T     59
CONECT      C4     3 C1   N11  O16
CONECT      C6     3 C10  C13  C3
CONECT      C7     3 C10  C2   O24
CONECT      C8     3 C15  C12  C14
CONECT      C10    3 C6   C7   H1
CONECT      C13    3 C6   C20  C19
CONECT      C15    3 C8   C21  H2
CONECT      C20    3 C13  C31  H3
CONECT      C21    3 C15  N17  C29
CONECT      C26    4 N17  C30  H4   H5
CONECT      C28    3 C23  C27  C36
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C7   C1   O22
CONECT      C3     3 C6   C1   H6
CONECT      N5     2 N9   C14
CONECT      N9     3 N5   C12  H7
CONECT      N11    3 C4   C23  H8
CONECT      C12    3 C8   N9   C18
CONECT      C14    3 C8   N5   H9
CONECT      O16    1 C4
CONECT      N17    3 C21  C26  H10
CONECT      C18    3 C12  C29  H11
CONECT      C19    3 C13  C32  H12
CONECT      O22    2 C2   H13
CONECT      C23    4 C28  N11  H14  H15
CONECT      O24    2 C7   H16
CONECT      C25    3 C31  C32  F33
CONECT      C27    3 C28  C30  H17
CONECT      C29    3 C21  C18  H18
CONECT      C30    3 C26  C27  C35
CONECT      C31    3 C20  C25  H19
CONECT      C32    3 C19  C25  H20
CONECT      F33    1 C25
CONECT      C34    3 C35  C36  H21
CONECT      C35    3 C30  C34  H22
CONECT      C36    3 C28  C34  H23
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C3
CONECT      H8     1 N11
CONECT      H9     1 C14
CONECT      H10    1 N17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 O22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 O24
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H7     1 N9
END   
HET    76T             59
HETSYN     76T 4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]
HETSYN   2 76T methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
HETNAM     76T 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-y
HETNAM   2 76T lamino)methyl]phenyl]methyl]benzamide
FORMUL      76T    C28 H23 F1 N4 O3

RESIDUE   76U     44
CONECT      C1     3 C2   C6   C
CONECT      C3     3 C4   C5   N
CONECT      C4     4 C3   H1   H2   H3
CONECT      C2     3 C1   N    H4
CONECT      C5     3 C3   C6   O4
CONECT      C6     3 C1   C5   C7
CONECT      O1     2 P    H5
CONECT      O2     2 P    H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C12    3 C11  O5   O6
CONECT      O      1 P
CONECT      P      4 O1   O2   O    O3
CONECT      O3     2 P    C
CONECT      C      4 C1   O3   H9   H10
CONECT      N      2 C3   C2
CONECT      O4     2 C5   H11
CONECT      C7     4 C6   N1   H12  H13
CONECT      N1     3 C7   C8   H14
CONECT      C8     4 N1   C9   C10  H16
CONECT      C9     4 C8   F1   H17  H18
CONECT      F1     1 C9
CONECT      C10    4 C11  C8   H19  H20
CONECT      O5     1 C12
CONECT      O6     2 C12  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C2
xxCONECT      H5     1 O1
xxCONECT      H6     1 O2
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 O4
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 N1
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 O6
END   
HET    76U             44
HETNAM     76U (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)
HETNAM   2 76U methyl]pyridin-4-yl}methyl)amino]pentanoic acid
FORMUL      76U    C13 H20 F1 N2 O7 P1

RESIDUE   76V     57
CONECT      C10    4 C11  O3  H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C9     3 O2   O3   C2
CONECT      O2     1 C9
CONECT      O3     2 C10  C9
CONECT      C3     4 C2   O1   C4   H3
CONECT      C2     4 C9   C3   O1   H2
CONECT      O1     2 C3   C2
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   C14  C13  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C14 H151 H152 H153
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C16  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   HO7
CONECT      C16    4 C7   C18  C17  H16
CONECT      C18    4 C16  C19 H181 H182
CONECT      C17    4 C16 H171 H172 H173
CONECT      C19    4 C18 H191 H192 H193
CONECT      O6     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    76V             57
HETSYN     76V CA076; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 76V -ISOLEUCYL-L-ISOLEUCINE
HETNAM     76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 76V SOLEUCYL-L-ISOLEUCINE
FORMUL      76V    C18 H30 N2 O7

RESIDUE   76X     15
CONECT      N8     3 C3   H1   H2
CONECT      C3     3 N8   C2   C4
CONECT      C2     3 C3   N7   N1
CONECT      N7     3 C2   H3   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   N1   H7
CONECT      N1     2 C2   C6
CONECT      H1     1 N8
CONECT      H2     1 N8
CONECT      H3     1 N7
CONECT      H4     1 N7
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
END   
HET    76X             15
HETNAM     76X pyridine-2,3-diamine
FORMUL      76X    C5 H7 N3

RESIDUE   76Y     27
CONECT      C1     3 C2   O    N1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N2   H3
CONECT      C6     4 C7   N2   H4   H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  CL   C7
CONECT      CL     1 C12
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H9
CONECT      C7     3 C6   C12  C8
CONECT      N2     3 C2   C5   C6
CONECT      O      1 C1
CONECT      N1     3 C1   H10  H11
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 N1
CONECT      H11    1 N1
END   
HET    76Y             27
HETNAM     76Y 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
FORMUL      76Y    C12 H11 Cl1 N2 O1

RESIDUE   76Z     40
CONECT      C4     2 C5   C3
CONECT      C14    3 C8   C13  C15
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   C7   H1
CONECT      C11    3 C12  N    H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C14  C7   O1
CONECT      C9     4 C10  O1   H4   H5
CONECT      C10    4 C9   N    H6   H7
CONECT      C12    3 C11  N1   C16
CONECT      C13    3 C14  N1   N
CONECT      N1     2 C12  C13
CONECT      N2     3 C16  H8   H9
CONECT      C3     2 C4   C1
CONECT      O2     1 C16
CONECT      C16    3 C12  N2   O2
CONECT      N      3 C11  C10  C13
CONECT      O1     2 C8   C9
CONECT      C15    3 C14  C5   H10
CONECT      C1     4 C3   O    C2   C
CONECT      O      2 C1   H11
CONECT      C2     4 C1   H12  H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    76Z             40
HETNAM     76Z 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[
HETNAM   2 76Z 1,2-d][1,4]benzoxazepine-2-carboxamide
FORMUL      76Z    C17 H17 N3 O3

RESIDUE   770     40
CONECT      CL1    1 C8
CONECT      C8     3 CL1  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C2
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C6   C5   HN1
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 N1   C4   O1
CONECT      O1     1 C5
CONECT      C13    3 C4   C14  C15
CONECT      C14    3 C13  C1   N2
CONECT      C1     3 C2   C14  H1
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  N2   C18
CONECT      N2     3 C14  C16  HN2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C19  H20
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C20  C17  N3
CONECT      N3     3 C19  C21  HN3
CONECT      C21    3 N3   O3   H21
CONECT      O3     1 C21
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      HN3    1 N3
CONECT      H21    1 C21
END   
HET    770             40
HETNAM     770 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRRO
HETNAM   2 770 LO[3,4-C]CARBAZOL-9-YL]FORMAMIDE
FORMUL      770    C21 H12 Cl1 N3 O3

RESIDUE   771     58
CONECT      C1     3 N1   N2   C2
CONECT      N1     2 C1   H1N
CONECT      N2     3 C1  H2N1 H2N2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C6
CONECT      N3     3 C5   C8   HA
CONECT      C8     4 N3   C9  H8C1 H8C2
CONECT      C15    4 C16  O3  H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C9     3 C8   C14  C10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C9   C13  N4
CONECT      N4     3 C14  S1   HB
CONECT      S1     4 N4   C22  O5   O4
CONECT      C22    4 S1  H221 H222 H223
CONECT      O5     1 S1
CONECT      O4     1 S1
CONECT      C12    3 C13  O3   C11
CONECT      O3     2 C15  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  O2
CONECT      O2     2 C11  C23
CONECT      C23    4 O2  H231 H232 H233
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      H1N    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 N3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      HB     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H10    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    771             58
HETNAM     771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLA
HETNAM   2 771 MINO)-BENZAMIDINE
FORMUL      771    C23 H26 N4 O4 S1

RESIDUE   772     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C15
CONECT      N10    2 C4   C9
CONECT      O11    2 C5   P12
CONECT      P12    4 O11  O13  O14  O17
CONECT      O13    1 P12
CONECT      O14    2 P12  H14
CONECT      C15    2 C9   N16
CONECT      N16    1 C15
CONECT      O17    2 P12  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      H14    1 O14
xxCONECT      H17    1 O17
END   
HET    772             24
HETSYN     772 RU79072
HETNAM     772 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
FORMUL      772    C10 H7 N2 O4 P1

RESIDUE   773    114
CONECT      O3     2 C9   HO3
CONECT      C9     4 O3   C8   C10  H9
CONECT      C8     4 C9   O1   O2   H8
CONECT      O1     2 C8   C12
CONECT      C12    4 O1   C13  C11  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  N1   H10
CONECT      N1     3 C10  C14  C15
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H151 H152 H153
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   C5   C16  H7
CONECT      C5     4 C7   C4   C6   H5
CONECT      C4     3 C5   O10  C2
CONECT      O10    1 C4
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     3 C2   O5   O4
CONECT      O5     1 C1
CONECT      O4     2 C1   C25
CONECT      C25    4 O4   C42  C26  H25
CONECT      C42    4 C25  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      C26    4 C25  O7   C23  C27
CONECT      O7     2 C26  C24
CONECT      C24    3 O7   O6   N2
CONECT      O6     1 C24
CONECT      N2     3 C24  C23  HN2
CONECT      C23    4 C26  N2   C22  H23
CONECT      C22    4 C23  C21  C41  H22
CONECT      C21    3 C22  O9   C19
CONECT      O9     1 C21
CONECT      C19    4 C21  C20  C18  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    4 C19  C16 H181 H182
CONECT      C16    4 C7   C18  O8   C17
CONECT      O8     2 C16  C28
CONECT      C28    4 O8   C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C40
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  N3   C37
CONECT      N3     2 C38  C40
CONECT      C40    3 C31  N3   H40
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C17    4 C16 H171 H172 H173
CONECT      C41    4 C22 H411 H412 H413
CONECT      C27    4 C26 H271 H272 H273
CONECT      C3     4 C2   H31 H32A  H33
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H25    1 C25
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    773            114
HETSYN     773 ABT-773
HETNAM     773 CETHROMYCIN
FORMUL      773    C42 H59 N3 O10

RESIDUE   774     27
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C6   C4   H2
CONECT      C15    3 C14  C11  H3
CONECT      C14    3 C15  S13  H4
CONECT      C11    3 C15  C12  C10
CONECT      C7     3 C6   C16  O8
CONECT      C16    3 C7   C12  N17
CONECT      C12    3 C11  C16  S13
CONECT      C4     3 C5   C2   N17
CONECT      C2     3 C4   N1   O3
CONECT      C10    4 C11  C9   H5   H6
CONECT      C9     4 C10  O8   H7   H8
CONECT      N17    2 C16  C4
CONECT      N1     3 C2   H9   H10
CONECT      O3     1 C2
CONECT      O8     2 C7   C9
CONECT      S13    2 C14  C12
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N1
CONECT      H10    1 N1
END   
HET    774             27
HETNAM     774 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carbo
HETNAM   2 774 xamide
FORMUL      774    C12 H10 N2 O2 S1

RESIDUE   775     40
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   C5   N24
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   N9   C23
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   N11  C20
CONECT      N11    3 C10  C12  H10
CONECT      C12    4 N11  C13  H11  H12
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  CL1  C18
CONECT      CL1    1 C16
CONECT      C18    3 C16  C19  H15
CONECT      C19    3 C13  C18  H16
CONECT      C20    3 C10  C21  C23
CONECT      C21    2 C20  N22
CONECT      N22    1 C21
CONECT      C23    3 N8   C20  N24
CONECT      N24    3 C4   C23  H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H10    1 N11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H9     1 N24
END   
HET    775             40
HETNAM     775 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyr
HETNAM   2 775 azolo[1,5-a]pyrimidine-3-carbonitrile
FORMUL      775    C17 H16 Cl1 N5 O1

RESIDUE   777     45
CONECT      C1     4 C3   N4   H1   H2
CONECT      C3     4 C1   H3   H4   H5
CONECT      N4     3 C1   P1   H6
CONECT      P1     4 N4   O2   O3   O5'
CONECT      O2     1 P1
CONECT      O3     2 P1   H7
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H8   H9
CONECT      C4'    4 C5'  O4'  C3'  H10
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      C2'    4 C3'  O2'  C1'  H13
CONECT      O2'    2 C2'  H14
CONECT      C1'    4 O4'  C2'  N9   H15
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H16
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H17  H18
CONECT      N1     2 C2   C6
CONECT      C8     3 N9   N7   H19
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N4
xxCONECT      H7     1 O3
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C2'
CONECT      H14    1 O2'
CONECT      H15    1 C1'
CONECT      H16    1 N3
CONECT      H17    1 N2
CONECT      H18    1 N2
CONECT      H19    1 C8
END   
HET    777             45
HETSYN     777 D-Trp-G
HETNAM     777 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-
HETNAM   2 777 3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-
HETNAM   3 777 ~{N}-ethyl-phosphonamidic acid
FORMUL      777    C12 H19 N6 O7 P1

RESIDUE   778     49
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5  H21A  H22
CONECT      C3     4 N1   C7   H31 H32A
CONECT      C4     4 N1   C8   H41  H42
CONECT      C5     4 C2   N9   H51  H52
CONECT      C7     3 C3   N11  C12
CONECT      C8     3 C4   N9   O13
CONECT      N9     3 C5   C8   C14
CONECT      N11    3 C7   C16  C17
CONECT      C12    3 C7   N18  H12
CONECT      O13    1 C8
CONECT      C14    3 N9   C20  C21
CONECT      C16    4 N11  C25 H161 H162
CONECT      C17    3 N11  N18  H17
CONECT      N18    2 C12  C17
CONECT      C20    3 C14  C26  H20
CONECT      C21    3 C14  C27  H21
CONECT      C25    3 C16  C28  C29
CONECT      C26    3 C20  C30 CL31
CONECT      C27    3 C21  C30  H27
CONECT      C28    3 C25  C32  H28
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C26  C27  H30
CONECT     CL31    1 C26
CONECT      C32    3 C28  C34  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C32  C33  C35
CONECT      C35    2 C34  N36
CONECT      N36    1 C35
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    778             49
HETSYN     778 L-778,123
HETNAM     778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-
HETNAM   2 778 1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
FORMUL      778    C22 H20 Cl1 N5 O1

RESIDUE   779     72
CONECT      C1     3 C2   N5   O6
CONECT      C2     4 C1   N3   C7   C24
CONECT      N3     3 C2   C4   H40
CONECT      C4     3 N3   N5   N21
CONECT      N5     3 C1   C4   C25
CONECT      O6     1 C1
CONECT      C7     4 C2   C9   H1   H2
CONECT      C8     4 C11  C15  C24  H3
CONECT      C9     4 C7   C10  H4   H5
CONECT      C10    4 C9   C16  C20  H6
CONECT      C11    4 C8   C12  H7   H8
CONECT      C12    4 C11  C13  N22  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C8   C14  H14  H15
CONECT      C16    4 C10  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C10  C19  H24  H25
CONECT      N21    2 C4   H26
CONECT      N22    3 C12  C23  H28
CONECT      C23    3 N22  O26  N27
CONECT      C24    4 C2   C8   H29  H30
CONECT      C25    4 N5   H31  H32  H33
CONECT      O26    1 C23
CONECT      N27    3 C23  C28  H34
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H35
CONECT      C30    3 C29  C31  H36
CONECT      C31    3 C30  C32  H37
CONECT      C32    3 C31  C33  H38
CONECT      C33    3 C28  C32  H39
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 N21
CONECT      H28    1 N22
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 N27
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C33
CONECT      H40    1 N3
END   
HET    779             72
HETNAM     779 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-
HETNAM   2 779 methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phen
HETNAM   3 779 ylurea
FORMUL      779    C26 H39 N5 O2

RESIDUE   77A     48
CONECT      N1     3 C2   C11  HN1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H91  H92  H93
CONECT     CL10    1 C4
CONECT      C11    3 N1   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 N13  N15  C19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  O20
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H19
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  C22  C25  H21
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23 H241 H242 H243
CONECT      C25    4 C21 H251 H252 H253
CONECT      C26    4 N23 H261 H262 H263
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    77A             48
HETNAM     77A 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-
HETNAM   2 77A METHYLETHOXY]PYRAZIN-2-YL}UREA
FORMUL      77A    C17 H22 Cl1 N5 O3

RESIDUE   77B     73
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C14  C10  H15
CONECT      C20    3 C19  C21  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  C23
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HN3
CONECT      C16    3 N3   C2   O2
CONECT      C2     4 C16  O1   C3   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      O2     1 C16
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C24  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C24    4 C5   C26  C25  H24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C25    4 C24 H251 H252 H253
CONECT      C27    4 C26 H271 H272 H273
CONECT      N2     3 C6   C7   C28
CONECT      C7     4 N2   C8   C30  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   C9
CONECT      C9     4 C10  O7   H91  H92
CONECT      O6     1 C8
CONECT      C30    4 C7   C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 N2   C29 H281 H282
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    77B             73
HETSYN     77B CA077; N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 77B L-ISOLEUCYL-L-PROLINE BENZYL ESTER
HETNAM     77B BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 77B }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      77B    C29 H35 N3 O6

RESIDUE   77C     51
CONECT      C10    3 C05  N09  O11
CONECT      C13    4 C15  C08  N14 H131
CONECT      C15    4 C13  C33  C34 H151
CONECT      C20    3 C12  C19 H201
CONECT      C21    3 C22  N14  N26
CONECT      C22    3 C21  C23  C29
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  F32
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  CL3
CONECT      N07    2 C04  C08
CONECT      C08    3 C13  N07  N09
CONECT      N09    3 C10  C08  C12
CONECT      O11    1 C10
CONECT      C12    3 C20  N09  C16
CONECT      N14    3 C13  C21 H141
CONECT      C16    3 C12  N17 H161
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  N24  N28
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  N27
CONECT      N26    2 C21  C25
CONECT      N27    3 C25 H272 H271
CONECT      N28    3 C23 H281 H282
CONECT      C29    2 C22  N30
CONECT      N30    1 C29
CONECT      CL3    1 C06
CONECT      F32    1 C03
CONECT      C33    4 C15  C34 H331 H332
CONECT      C34    4 C15  C33 H342 H341
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H272    1 N27
CONECT     H271    1 N27
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
END   
HET    77C             51
HETNAM     77C 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin
HETNAM   2 77C -3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]a
HETNAM   3 77C mino}pyrimidine-5-carbonitrile
FORMUL      77C    C22 H17 Cl1 F1 N9 O1

RESIDUE   77D     57
CONECT      N01    3 C02  C30 HN01
CONECT      C02    4 N01  C03  H02 H02A
CONECT      C03    4 C02  C04  C05  C06
CONECT      C04    4 C03  H04 H04A H04B
CONECT      C05    4 C03  H05 H05A H05B
CONECT      C06    4 C03  C07  H06 H06A
CONECT      C07    3 C06  C08  C29
CONECT      C08    3 C07  C09  C18
CONECT      C09    3 C08  N10  O17
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C11  C15  H16 H16A
CONECT      O17    1 C09
CONECT      C18    3 C08  N19  S28
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  C21  C27
CONECT      C21    3 C20  F22  C23
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  I25  C26
CONECT      I25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C20  C26  H27
CONECT      S28    2 C18  C29
CONECT      C29    3 C07  S28  C30
CONECT      C30    3 N01  C29  O31
CONECT      O31    1 C30
CONECT     HN01    1 N01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT     H04B    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN19    1 N19
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    77D             57
HETNAM     77D 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[
HETNAM   2 77D (3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c
HETNAM   3 77D ]azepine-3-carboxamide
FORMUL      77D    C22 H26 F1 I1 N4 O2 S1

RESIDUE   77E     44
CONECT      O7     2 P1   H1
CONECT      P1     4 O7   O5   O6   O4
CONECT      O5     2 P1   H2
CONECT      O6     1 P1
CONECT      O4     2 P1   C17
CONECT      C17    4 O4   C16  H3   H4
CONECT      C16    3 C17  C15  C11
CONECT      C15    3 C16  N3   H5
CONECT      N3     2 C15  C13
CONECT      C13    3 N3   C14  C12
CONECT      C14    4 C13  H6   H7   H8
CONECT      C12    3 C13  O3   C11
CONECT      O3     2 C12  H9
CONECT      C11    3 C16  C12  C5
CONECT      C5     4 C11  C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   N2   H14
CONECT      C8     4 C7   C9   H15  H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    3 C9   O2   O1
CONECT      O2     1 C10
CONECT      O1     2 C10  H19
CONECT      N2     3 C7   H20  H21
xxCONECT      H1     1 O7
xxCONECT      H2     1 O5
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 O3
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 O1
CONECT      H20    1 N2
CONECT      H21    1 N2
END   
HET    77E             44
HETNAM     77E (4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)met
HETNAM   2 77E hyl]pyridin-4-yl}hexanoic acid
FORMUL      77E    C13 H21 N2 O7 P1

RESIDUE   77F     78
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      C11    4 C15  C18  H11 H11A
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C11  C13  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C11  C20  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  C18  H20 H20A
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    77F             78
HETNAM     77F N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfo
HETNAM   2 77F nyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenza
HETNAM   3 77F mide
FORMUL      77F    C31 H38 N2 O6 S1

RESIDUE   77G     56
CONECT      N3     2 C6   C1
CONECT      C4     3 N5   C1   N11
CONECT      C6     3 N3   N5   H1
CONECT      C7     3 C13  C2   O23
CONECT      C8     3 C2   C12  H2
CONECT      C10    3 C1   N22  N14
CONECT      C13    3 C7   C15  O24
CONECT      C15    3 C13  C12  H3
CONECT      C17    3 C20  C21  C12
CONECT      C20    3 C17  C28  H4
CONECT      C21    3 C17  C27  H5
CONECT      C26    4 C31  N5   H6   H7
CONECT      C28    3 C20  C25  H8
CONECT      O18    1 C9
CONECT      C9     3 O18  C2   N19
CONECT      C2     3 C7   C8   C9
CONECT      O23    2 C7   H9
CONECT      O24    2 C13  H10
CONECT      C12    3 C8   C15  C17
CONECT      C27    3 C21  C25  H11
CONECT      C25    3 C28  C27  F29
CONECT      F29    1 C25
CONECT      N19    3 C9   C30  H12
CONECT      C30    4 N19  C32  H13  H14
CONECT      C32    4 C30  C33  H15  H16
CONECT      C33    4 C32  C31  H17  H18
CONECT      C31    4 C26  C33  H19  H20
CONECT      N5     3 C4   C6   C26
CONECT      C1     3 N3   C4   C10
CONECT      N22    3 C10  H21  H22
CONECT      N14    2 C10  C16
CONECT      C16    3 N14  N11  H23
CONECT      N11    2 C4   C16
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 O23
CONECT      H10    1 O24
CONECT      H11    1 C27
CONECT      H12    1 N19
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 N22
CONECT      H22    1 N22
CONECT      H23    1 C16
END   
HET    77G             56
HETNAM     77G N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-
HETNAM   2 77G dihydroxybenzamide
FORMUL      77G    C23 H23 F1 N6 O3

RESIDUE   77H     56
CONECT      N3     2 C7   C1
CONECT      C4     3 C1   N10  H1
CONECT      C5     3 C1   N6   N15
CONECT      C7     3 N3   N6   H2
CONECT      C8     3 C13  C2   O22
CONECT      C13    3 C8   C16  O23
CONECT      C17    3 C20  C21  C12
CONECT      C20    3 C17  C26  H3
CONECT      C21    3 C17  C25  H4
CONECT      C24    3 C26  C25  F27
CONECT      C26    3 C20  C24  H5
CONECT      C28    4 N6   C30  H6   H7
CONECT      C1     3 N3   C4   C5
CONECT      C2     3 C8   C9   C11
CONECT      N6     3 C5   C7   C28
CONECT      C9     3 C2   C12  H8
CONECT      N10    2 C4   C14
CONECT      C11    3 C2   O18  N19
CONECT      C12    3 C17  C9   C16
CONECT      C14    3 N10  N15  N33
CONECT      N15    2 C5   C14
CONECT      C16    3 C13  C12  H9
CONECT      O18    1 C11
CONECT      N19    3 C11  C29  H10
CONECT      O22    2 C8   H11
CONECT      O23    2 C13  H12
CONECT      C25    3 C21  C24  H13
CONECT      F27    1 C24
CONECT      C29    4 N19  C31  H14  H15
CONECT      C30    4 C28  C32  H16  H17
CONECT      C31    4 C29  C32  H18  H19
CONECT      C32    4 C30  C31  H20  H21
CONECT      N33    3 C14  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C9
CONECT      H9     1 C16
CONECT      H10    1 N19
CONECT      H11    1 O22
CONECT      H12    1 O23
CONECT      H13    1 C25
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 N33
CONECT      H23    1 N33
END   
HET    77H             56
HETNAM     77H N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-
HETNAM   2 77H dihydroxybenzamide
FORMUL      77H    C23 H23 F1 N6 O3

RESIDUE   77I     86
CONECT      C10    4 O03  H1   H2   H3
CONECT      C13    3 C12  C14  O03
CONECT      C15    3 C17  C14  H4
CONECT      C17    3 C15  C11  N02
CONECT      C20    3 C21  C19  O05
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C29  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C23  C27  C33
CONECT      C01    4 C16  F01  F02  F03
CONECT      C02    4 C03  N01  H9   H10
CONECT      C03    4 C02  C04  H11  H12
CONECT      C04    4 C03  C05  H13  H14
CONECT      C05    4 C04  C06  H15  H16
CONECT      C06    4 C05  N01  H17  H18
CONECT      C07    4 C08  N01  H19  H20
CONECT      C08    4 C07  C09  H21  H22
CONECT      C09    4 C08  O04  H23  H24
CONECT      C11    3 C17  C12  H25
CONECT      C12    3 C13  C11  H26
CONECT      C14    3 C13  C15  H27
CONECT      C16    4 C01  N02  H28  H29
CONECT      C18    3 C19  C29  H30
CONECT      C19    3 C20  C18  H31
CONECT      C23    3 C24  C28  H32
CONECT      C25    3 C24  C26  O04
CONECT      C27    3 C26  C28  H33
CONECT      C29    3 C22  C18  C31
CONECT      C30    4 C31  C32  O06  H34
CONECT      C31    3 C29  C30  C33
CONECT      C32    4 C30  C35  H36  H37
CONECT      C33    3 C28  C31  C34
CONECT      C34    4 C33  C35  O06  H39
CONECT      C35    4 C32  C34  S01  H40
CONECT      F01    1 C01
CONECT      F02    1 C01
CONECT      F03    1 C01
CONECT      N01    3 C02  C06  C07
CONECT      N02    3 C17  C16  S01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      O03    2 C10  C13
CONECT      O04    2 C09  C25
CONECT      O05    2 C20  H42
CONECT      O06    2 C30  C34
CONECT      S01    4 C35  N02  O01  O02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 C06
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 C09
CONECT      H24    1 C09
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C23
CONECT      H33    1 C27
CONECT      H34    1 C30
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H42    1 O05
END   
HET    77I             86
HETNAM     77I (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl
HETNAM   2 77I )-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trif
HETNAM   3 77I luoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
FORMUL      77I    C35 H39 F3 N2 O6 S1

RESIDUE   77J     33
CONECT      C      3 N    S    N1
CONECT      N      3 C    C3   HN
CONECT      O      1 C3
CONECT      S      2 C    C10
CONECT      C1     3 N1   C2   C4
CONECT      N1     2 C    C1
CONECT      O1     2 N2   HO1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 O1   C12  HN2
CONECT      O2     1 C12
CONECT      C3     3 N    O    C2
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 S    C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 N2   O2   C11
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    77J             33
HETNAM     77J N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)
HETNAM   2 77J sulfanyl]propanamide
FORMUL      77J    C13 H13 N3 O3 S1

RESIDUE   77K     41
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C1   O15
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C9   C11  F13
CONECT      C20    3 C24  N19  C23
CONECT      C22    3 N19  N21  H3
CONECT      C24    4 C20  N17  H4   H5
CONECT      C1     3 C6   C2   O14
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C7   C2
CONECT      C9     3 C8   C10  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      F13    1 C10
CONECT      O14    2 C1   H10
CONECT      O15    2 C6   H11
CONECT      C16    3 C5   N17  O18
CONECT      N17    3 C24  C16  H12
CONECT      O18    1 C16
CONECT      N19    2 C20  C22
CONECT      N21    3 C22  C23  C25
CONECT      C23    3 C20  N21  H13
CONECT      C25    4 N21  H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C2
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 O14
CONECT      H11    1 O15
CONECT      H12    1 N17
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
END   
HET    77K             41
HETNAM     77K 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4
HETNAM   2 77K -yl)methyl]benzamide
FORMUL      77K    C18 H16 F1 N3 O3

RESIDUE   77L     35
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   O15  C1
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C11  F13  C9
CONECT      C20    4 C19  O21  H3   H4
CONECT      O18    1 C16
CONECT      C16    3 C5   O18  N17
CONECT      N17    3 C16  C19  H5
CONECT      C19    4 C20  N17  H6   H7
CONECT      O21    2 C20  H8
CONECT      O15    2 C6   H9
CONECT      C1     3 C6   O14  C2
CONECT      O14    2 C1   H10
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C1   C3   H11
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      F13    1 C10
CONECT      C9     3 C8   C10  H14
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 N17
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 O21
CONECT      H9     1 O15
CONECT      H10    1 O14
CONECT      H11    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C9
END   
HET    77L             35
HETNAM     77L 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benz
HETNAM   2 77L amide
FORMUL      77L    C15 H14 F1 N1 O4

RESIDUE   77M     52
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C1   O15
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C9   C11  F13
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  O32
CONECT      C22    3 C21  C23  O31
CONECT      C24    3 C19  C23  C25
CONECT      C1     3 C6   C2   O14
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  H7
CONECT      F13    1 C10
CONECT      O14    2 C1   H8
CONECT      O15    2 C6   H9
CONECT      C16    3 C5   N17  O18
CONECT      N17    3 C16  C30  H10
CONECT      O18    1 C16
CONECT      C19    3 C20  C24  H11
CONECT      C23    3 C22  C24  H12
CONECT      C25    3 C24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  S28  H13  H14
CONECT      S28    2 C27  C29
CONECT      C29    4 S28  C30  H15  H16
CONECT      C30    4 N17  C29  H17  H18
CONECT      O31    2 C22  H19
CONECT      O32    2 C21  H20
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C20
CONECT      H4     1 C2
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 O14
CONECT      H9     1 O15
CONECT      H10    1 N17
CONECT      H11    1 C19
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 O31
CONECT      H20    1 O32
END   
HET    77M             52
HETNAM     77M N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]
HETNAM   2 77M -5-(4-fluorophenyl)-2,3-dihydroxybenzamide
FORMUL      77M    C23 H20 F1 N1 O6 S1

RESIDUE   77N     54
CONECT      N3     2 C6   C1
CONECT      C4     3 C1   N5   N11
CONECT      C6     3 N3   N5   H1
CONECT      C7     3 C13  C2   O23
CONECT      C8     3 C2   C12  H2
CONECT      C10    3 C1   N14  N22
CONECT      C13    3 C7   C15  O24
CONECT      C15    3 C13  C12  H3
CONECT      C17    3 C20  C21  C12
CONECT      C20    3 C17  C27  H4
CONECT      C21    3 C17  C28  H5
CONECT      C26    4 N5   C32  H6   H7
CONECT      C28    3 C21  C25  H8
CONECT      C1     3 N3   C4   C10
CONECT      C2     3 C7   C8   C9
CONECT      N5     3 C4   C6   C26
CONECT      C9     3 C2   O18  N19
CONECT      N11    2 C4   C16
CONECT      C12    3 C8   C15  C17
CONECT      N14    2 C10  C16
CONECT      C16    3 N11  N14  H9
CONECT      O18    1 C9
CONECT      N19    3 C9   C31  H10
CONECT      N22    3 C10  H11  H12
CONECT      O23    2 C7   H13
CONECT      O24    2 C13  H14
CONECT      C25    3 C28  C27  F29
CONECT      C27    3 C20  C25  H15
CONECT      F29    1 C25
CONECT      O30    2 C32  C33
CONECT      C31    4 N19  C33  H16  H17
CONECT      C32    4 C26  O30  H18  H19
CONECT      C33    4 O30  C31  H20  H21
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C16
CONECT      H10    1 N19
CONECT      H11    1 N22
CONECT      H12    1 N22
CONECT      H13    1 O23
CONECT      H14    1 O24
CONECT      H15    1 C27
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C33
END   
HET    77N             54
HETNAM     77N N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophe
HETNAM   2 77N nyl)-2,3-dihydroxybenzamide
FORMUL      77N    C22 H21 F1 N6 O4

RESIDUE   77O     22
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   N7   N14
CONECT      C8     4 N7   C9   H2   H3
CONECT      C10    3 C9   C11  H4
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   N14
CONECT      C3     3 C2   N4   H5
CONECT      N4     2 C5   C3
CONECT      N7     3 C6   C8   H6
CONECT      C9     3 C8   C10  O13
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  O13  H8
CONECT      O13    2 C9   C12
CONECT      N14    2 C6   C2
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C3
CONECT      H6     1 N7
CONECT      H7     1 C11
CONECT      H8     1 C12
END   
HET    77O             22
HETNAM     77O 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
FORMUL      77O    C9 H8 Cl1 N3 O1

RESIDUE   77P     47
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C9   C11  O17
CONECT      C20    3 C19  C23  H4
CONECT      C21    3 C19  N24  O25
CONECT      C26    3 N22  N27  H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   F13
CONECT      C3     3 C4   C2   H7
CONECT      C9     3 C8   C10  O18
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C7   C11  H8
CONECT      F13    1 C2
CONECT      C14    3 C11  N15  O16
CONECT      N15    3 C14  C30  H9
CONECT      O16    1 C14
CONECT      O17    2 C10  H10
CONECT      O18    2 C9   H11
CONECT      C19    3 C20  C21  N22
CONECT      N22    2 C26  C19
CONECT      C23    3 C20  N27  O28
CONECT      N24    3 C21  C29  H12
CONECT      O25    1 C21
CONECT      N27    2 C26  C23
CONECT      O28    2 C23  H13
CONECT      C29    4 N24  C30  H14  H15
CONECT      C30    4 N15  C29  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C20
CONECT      H5     1 C26
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C12
CONECT      H9     1 N15
CONECT      H10    1 O17
CONECT      H11    1 O18
CONECT      H12    1 N24
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H13    1 O28
END   
HET    77P             47
HETNAM     77P N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]et
HETNAM   2 77P hyl]-6-hydroxypyrimidine-4-carboxamide
FORMUL      77P    C20 H17 F1 N4 O5

RESIDUE   77Q     56
CONECT      C5     3 C1   O14  N16
CONECT      C6     3 C13  C3   C12
CONECT      C7     3 C2   C12  O21
CONECT      C8     3 C10  N4   H1
CONECT      C10    3 C8   C11  H2
CONECT      C13    3 C6   C17  C18
CONECT      C17    3 C13  C24  H3
CONECT      C20    3 C28  C9   H4
CONECT      C22    3 C24  C25  F26
CONECT      C24    3 C17  C22  H5
CONECT      C28    3 C20  N15  H6
CONECT      C1     3 C5   C2   C3
CONECT      C2     3 C7   C1   O19
CONECT      C3     3 C6   C1   H7
CONECT      N4     3 C8   C9   C27
CONECT      C9     3 C20  N4   C11
CONECT      C11    3 C10  C9   C23
CONECT      C12    3 C6   C7   H8
CONECT      O14    1 C5
CONECT      N15    2 C28  C23
CONECT      N16    3 C5   C29  H9
CONECT      C18    3 C13  C25  H10
CONECT      O19    2 C2   H11
CONECT      O21    2 C7   H12
CONECT      C23    3 C11  N15  H13
CONECT      C25    3 C22  C18  H14
CONECT      F26    1 C22
CONECT      C27    4 N4   C30  H15  H16
CONECT      C29    4 N16  C31  H17  H18
CONECT      C30    4 C27  C32  H19  H20
CONECT      C31    4 C29  C32  H21  H22
CONECT      C32    4 C30  C31  H23  H24
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C3
CONECT      H8     1 C12
CONECT      H9     1 N16
CONECT      H10    1 C18
CONECT      H11    1 O19
CONECT      H12    1 O21
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C32
END   
HET    77Q             56
HETNAM     77Q 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyr
HETNAM   2 77Q idin-1-ylpentyl)benzamide
FORMUL      77Q    C25 H24 F1 N3 O3

RESIDUE   77R     50
CONECT      C4     3 C1   O14  N15
CONECT      C5     3 C3   C9   C11
CONECT      C6     3 C2   C9   O19
CONECT      C10    3 N7   N8   H1
CONECT      C13    3 N8   C12  H2
CONECT      C17    3 C21  C11  H3
CONECT      C20    3 C21  C22  F23
CONECT      C21    3 C17  C20  H4
CONECT      C22    3 C20  C16  H5
CONECT      C24    4 C26  N8   H6   H7
CONECT      C26    4 C24  C28  H8   H9
CONECT      C28    4 C26  C27  H10  H11
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C6   C1   O18
CONECT      C3     3 C5   C1   H12
CONECT      N7     2 C10  C12
CONECT      N8     3 C10  C13  C24
CONECT      C9     3 C5   C6   H13
CONECT      C11    3 C5   C17  C16
CONECT      C12    3 C13  N7   H14
CONECT      O14    1 C4
CONECT      N15    3 C4   C25  H15
CONECT      C16    3 C22  C11  H16
CONECT      O18    2 C2   H17
CONECT      O19    2 C6   H18
CONECT      F23    1 C20
CONECT      C25    4 N15  C27  H19  H20
CONECT      C27    4 C28  C25  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 O18
CONECT      H18    1 O19
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
END   
HET    77R             50
HETNAM     77R 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpent
HETNAM   2 77R yl)benzamide
FORMUL      77R    C21 H22 F1 N3 O3

RESIDUE   77S     53
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   O15  C1
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C11  F13  C9
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C25  C23
CONECT      C24    3 C23  C19  H5
CONECT      C26    3 N27  N30  C25
CONECT      O18    1 C16
CONECT      C16    3 C5   O18  N17
CONECT      C3     3 C4   C7   C2
CONECT      C12    3 C7   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      F13    1 C10
CONECT      C9     3 C8   C10  H8
CONECT      C2     3 C3   C1   H9
CONECT      O15    2 C6   H10
CONECT      C1     3 C6   C2   O14
CONECT      O14    2 C1   H11
CONECT      N17    3 C16  C32  H12
CONECT      C32    4 N17  C31  H13  H14
CONECT      C31    4 C32  C29  H15  H16
CONECT      C29    3 C31  N28  N30
CONECT      N28    3 C29  N27  H17
CONECT      N27    2 C26  N28
CONECT      N30    2 C26  C29
CONECT      C25    4 C22  C26  H18  H19
CONECT      C23    3 C22  C24  H20
CONECT      C19    3 C20  C24  H21
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C2
CONECT      H10    1 O15
CONECT      H11    1 O14
CONECT      H12    1 N17
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 N28
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C23
CONECT      H21    1 C19
END   
HET    77S             53
HETNAM     77S N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluoro
HETNAM   2 77S phenyl)-2,3-dihydroxybenzamide
FORMUL      77S    C24 H21 F1 N4 O3

RESIDUE   77T     35
CONECT      C5     4 C6   N4   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   C2   O9
CONECT      C8     4 C7   H5   H6   H7
CONECT      C10    3 N4   C11  C18
CONECT      C13    3 C12  C14  C16
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C7   C1   N4   H11
CONECT      N4     3 C5   C10  C2
CONECT      O9     2 C7   H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C14    2 C13  N15
CONECT      N15    1 C14
CONECT      C16    3 C13  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C10  C16  C19
CONECT      C19    4 C18  H15  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 O9
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    77T             35
HETNAM     77T 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-
HETNAM   2 77T yl]-3-methylbenzonitrile
FORMUL      77T    C14 H17 F1 N2 O1

RESIDUE   77U     32
CONECT      C4     4 C7   C2   O6   H1
CONECT      C7     4 C4   C8   H2   H3
CONECT      C8     4 C7   N9   H4   H5
CONECT      C10    3 N9   C11  C18
CONECT      C13    3 C12  C14  C16
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C4   C1   N9   H9
CONECT      O6     2 C4   H10
CONECT      N9     3 C8   C10  C2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    2 C13  N15
CONECT      N15    1 C14
CONECT      C16    3 C13  CL1  C18
CONECT      CL1    1 C16
CONECT      C18    3 C10  C16  C19
CONECT      C19    4 C18  H13  H14  H15
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 O6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
END   
HET    77U             32
HETNAM     77U 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-
HETNAM   2 77U 3-methylbenzonitrile
FORMUL      77U    C13 H15 Cl1 N2 O1

RESIDUE   77V     40
CONECT      C6     3 C1   C5   H1
CONECT      C1     3 C6   C2   H2
CONECT      C18    3 C17  C11  H3
CONECT      C3     3 C4   C2   H4
CONECT      C17    3 C18  O16  H5
CONECT      C5     3 C6   C4   C9
CONECT      C11    3 C18  C10  N12
CONECT      C4     3 C3   C5   N7
CONECT      C2     3 C1   C3   N19
CONECT      C10    3 C11  C15  O16
CONECT      C9     3 C5   C24  N8
CONECT      C15    3 C10  N14  N20
CONECT      C13    3 N12  N14  N19
CONECT      C22    4 C23  C21  H6   H7
CONECT      C23    4 C22  C21  H8   H9
CONECT      C21    4 C22  C23  N20  H10
CONECT      C24    4 C9   H11  H12  H13
CONECT      N12    2 C11  C13
CONECT      N8     2 C9   N7
CONECT      N14    2 C15  C13
CONECT      N7     3 C4   N8   H14
CONECT      N19    3 C2   C13  H15
CONECT      N20    3 C15  C21  H16
CONECT      O16    2 C17  C10
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C18
CONECT      H4     1 C3
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H15    1 N19
CONECT      H16    1 N20
CONECT      H14    1 N7
END   
HET    77V             40
HETNAM     77V N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,
HETNAM   2 77V 2-d]pyrimidine-2,4-diamine
FORMUL      77V    C17 H16 N6 O1

RESIDUE   77W     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H2
CONECT      C12    4 C10  H3   H4   H5
CONECT      C13    3 C20  C24  C10
CONECT      C14    3 C15  C19  N9
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  F27
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C20    3 C13  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C13  C23  H13
CONECT      C25    3 C22  C26  H14
CONECT      C26    3 C25  C28  H15
CONECT      C28    3 C26  O29  O30
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H16
CONECT      C7     4 C4   C8   H17  H18
CONECT      C8     4 C7   N9   H19  H20
CONECT      N9     3 C14  C8   C10
CONECT      C10    4 C12  C13  C5   N9
CONECT      O11    2 C2   H21
CONECT      F27    1 C17
CONECT      O29    2 C28  H22
CONECT      O30    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 O11
CONECT      H22    1 O29
END   
HET    77W             52
HETNAM     77W (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1
HETNAM   2 77W ,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic a
HETNAM   3 77W cid
FORMUL      77W    C25 H22 F1 N1 O3

RESIDUE   77X     36
CONECT      CAS    4 CAR  H1   H2   H3
CONECT      CAR    4 CAS  CAP  H4   H5
CONECT      CAP    3 CAR  OAQ  NAH
CONECT      OAQ    1 CAP
CONECT      NAH    3 CAP  CAG  CAI
CONECT      CAG    4 NAH  CAF  H6   H7
CONECT      CAF    4 CAG  CAC  H8   H9
CONECT      CAI    4 NAH  CAD  H10  H11
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAF  CAD  NAB
CONECT      NAB    3 CAC  NAA  H12
CONECT      NAA    2 NAB  CAE
CONECT      CAE    3 CAD  NAA  CAJ
CONECT      CAJ    3 CAE  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H13
CONECT      CAL    3 CAK  CAM  H14
CONECT      CAM    3 CAL  CAN  H15
CONECT      CAN    3 CAM  CAO  H16
CONECT      CAO    3 CAJ  CAN  H17
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 NAB
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAO
END   
HET    77X             36
HETNAM     77X 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-
HETNAM   2 77X yl)propan-1-one
FORMUL      77X    C15 H17 N3 O1

RESIDUE   77Y     61
CONECT      C6     3 C5   N1   H1
CONECT      C1     3 C3   C7   H2
CONECT      C29    3 C28  C30  H3
CONECT      C28    3 C29  C27  H4
CONECT      C27    3 C28  C14  H5
CONECT      C30    3 C29  C13  H6
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   O4   N3
CONECT      C3     4 C1   N9   H7   H8
CONECT      C2     3 N3   O2   N1
CONECT      C14    3 C27  N15  C13
CONECT      C16    3 C12  N15  H9
CONECT      O34    1 C32
CONECT      C32    3 O34  C33  N9
CONECT      C33    4 C32  C12  H10  H11
CONECT      C12    3 C16  C33  C13
CONECT      N15    3 C14  C16  H12
CONECT      C13    3 C30  C14  C12
CONECT      N9     3 C3   C32  H13
CONECT      C7     3 C1   C5   H14
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H15
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H16
CONECT      C2'    4 C1'  C3'  H17  H18
CONECT      C3'    4 C2'  O3'  C4'  H19
CONECT      O3'    2 C3'  H20
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H21
CONECT      C5'    4 C4'  O5'  H22  H23
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H25
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C29
CONECT      H4     1 C28
CONECT      H5     1 C27
CONECT      H6     1 C30
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C16
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 N15
CONECT      H13    1 N9
CONECT      H14    1 C7
CONECT      H15    1 N3
CONECT      H16    1 C1'
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 C4'
CONECT      H22    1 C5'
CONECT      H23    1 C5'
xxCONECT      H25    1 OP2
CONECT      OP3    2 P    H27
xxCONECT      H27    1 OP3
END   
HET    77Y             61
HETNAM     77Y  5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-
HETNAM   2 77Y 2'-deoxyuridine
FORMUL      77Y    C22 H25 N4 O9 P1

RESIDUE   77Z     60
CONECT      O55    1 C51
CONECT      C51    3 O55  N54  C50
CONECT      N54    3 C51 HN54 HN5A
CONECT      C50    4 C51  O49  H50 H50A
CONECT      O49    2 C50  C19
CONECT      C19    3 O49  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  C14  H20
CONECT      C14    3 C20  S15  C13
CONECT      S15    4 C14  O21  O22  N16
CONECT      O21    1 S15
CONECT      O22    1 S15
CONECT      N16    3 S15  C11 HN16
CONECT      C13    3 C14  C17  N12
CONECT      C17    3 C18  C13  H17
CONECT      N12    3 C13  C11 HN12
CONECT      C11    4 N16  N12  C9   H11
CONECT      C9     4 C11  C8   C10  H9
CONECT      C8     3 C9   O24  N7
CONECT      O24    1 C8
CONECT      C10    3 C9   O23  C4
CONECT      O23    1 C10
CONECT      C4     3 C10  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   N7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      N7     3 C8   C3   C33
CONECT      C33    4 N7   C34  H33 H33A
CONECT      C34    4 C33  C37  H34 H34A
CONECT      C37    4 C34  C44  C40  H37
CONECT      C44    4 C37  H44 H44A H44B
CONECT      C40    4 C37  H40 H40A H40B
CONECT     HN54    1 N54
CONECT     HN5A    1 N54
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     HN12    1 N12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    77Z             60
HETNAM     77Z 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-te
HETNAM   2 77Z trahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4
HETNAM   3 77Z -benzothiadiazin-7-yl}oxy)acetamide
FORMUL      77Z    C23 H26 N4 O6 S1

RESIDUE   780     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    780             41
HETSYN     780 CRA_7806
HETNAM     780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-B
HETNAM   2 780 IPHENYL-2-OLATE
FORMUL      780    C20 H16 N4 O1

RESIDUE   781     29
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   N
CONECT      C8     4 C7   C9   H1   H2
CONECT      C9     4 C8   H3   H4   H5
CONECT      N      3 C7   C6   H6
CONECT      C6     3 N    C5   C10
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   C12
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C    H10
CONECT      C      3 C1   O    C12
CONECT      O      2 C    H11
CONECT      C12    3 C4   C    C11
CONECT      C11    3 C12  C10  H12
CONECT      C10    3 C6   C11  H13
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 N
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 O
CONECT      H12    1 C11
CONECT      H13    1 C10
END   
HET    781             29
HETSYN     781 N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form
HETNAM     781 N-(5-hydroxynaphthalen-2-yl)propanamide
FORMUL      781    C13 H13 N1 O2

RESIDUE   782     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H2
CONECT      O1     2 C2   H3
CONECT      O2     1 C28
CONECT      O3     2 C28  H4
CONECT      C11    3 C12  C10  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C10  H8
CONECT      C16    4 C13  C17  C18  H9
CONECT      C17    4 C16  H10  H11  H12
CONECT      C18    4 C16  H13  H14  H15
CONECT      C19    3 C20  C24  C9
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C19  C23  H19
CONECT      C25    4 C9   H20  H21  H22
CONECT      C26    3 C22  C27  H23
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 O2   O3   C27
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H25
CONECT      C7     4 C4   C8   H26  H27
CONECT      C8     4 C7   N1   H28  H29
CONECT      N1     3 C8   C9   C10
CONECT      C9     4 C19  C25  C5   N1
CONECT      C10    3 C11  C15  N1
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 O1
CONECT      H4     1 O3
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C6
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
END   
HET    782             61
HETNAM     782 (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)ph
HETNAM   2 782 enyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-
HETNAM   3 782 enoic acid
FORMUL      782    C28 H29 N1 O3

RESIDUE   783     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  C3X
CONECT      C3X    4 O3' H31' H32' H33'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H31'    1 C3X
CONECT     H32'    1 C3X
CONECT     H33'    1 C3X
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    783             46
HETSYN     783 CRA_14783
HETNAM     783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1
HETNAM   2 783 '-BIPHENYL-2-OLATE
FORMUL      783    C22 H19 N3 O2

RESIDUE   784     61
CONECT      O18    1 C11
CONECT      C11    3 O18  N12  C5
CONECT      N12    3 C11  C19  C6
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C32  C31  C30
CONECT      C32    4 N29 H321 H322 H323
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      C5     4 C11  C2   C7   H5
CONECT      C2     4 C5   C6   C1   H2
CONECT      C6     3 N12  C2   O13
CONECT      O13    1 C6
CONECT      C7     4 C5   C14  N3   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 C15  N3  H8C1 H8C2
CONECT      N3     3 C7   C8   C1
CONECT      C1     4 C2   N3   C4   H1
CONECT      C4     3 C1   C10  C9
CONECT      C10    3 C4   C17  H10
CONECT      C17    3 C10  C20  H17
CONECT      C20    3 C17  C22  C16
CONECT      C22    3 C20  N25  N24
CONECT      N25    2 C22  H25
CONECT      N24    3 C22 H241 H242
CONECT      C16    3 C20  C9   H16
CONECT      C9     3 C4   C16  H9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H25    1 N25
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H16    1 C16
CONECT      H9     1 C9
END   
HET    784             61
HETNAM     784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLA
HETNAM   2 784 MMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}
HETNAM   3 784 PHENYL) METHYLENE]AMMONIUM
FORMUL      784    C22 H32 N5 O2 1+

RESIDUE   785     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  C3X
CONECT      C3X    4 O3'  FV'  FW'  FX'
CONECT      FV'    1 C3X
CONECT      FW'    1 C3X
CONECT      FX'    1 C3X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    785             35
HETSYN     785 CRA_9785
HETNAM     785 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRI
HETNAM   2 785 FLUOROMETHOXY)BENZENOLATE
FORMUL      785    C15 H11 F3 N4 O2

RESIDUE   786     68
CONECT      C1     4 N2   C5   H1   H1A
CONECT      N2     3 C1   C3   C6
CONECT      C3     4 N2   C4   C23  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C6     3 N2   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C9   O11  H8
CONECT      C9     4 C8   C10  O14  H9
CONECT      C10    3 C9   O12  N13
CONECT      O11    2 C8  HO11
CONECT      O12    1 C10
CONECT      N13    3 C10  C15 HN13
CONECT      O14    2 C9  HO14
CONECT      C15    4 N13  C16  C34  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C19  N24  C27
CONECT      C23    3 C3   N28  C31
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N22  C26  H27
CONECT      N28    2 C23  C29
CONECT      C29    3 N28  S30  N32
CONECT      S30    2 C29  C31
CONECT      C31    3 C23  S30  S35
CONECT      N32    3 C29  C33 HN32
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 C15  H34 H34A H34B
CONECT      S35    4 C31  O36  O37  C38
CONECT      O36    1 S35
CONECT      O37    1 S35
CONECT      C38    4 S35  H38 H38A H38B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO11    1 O11
CONECT     HN13    1 N13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    786             68
HETNAM     786 (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(met
HETNAM   2 786 hylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-
HETNAM   3 786 {(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
FORMUL      786    C24 H30 N6 O6 S2

RESIDUE   787     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   P8   P9   H7
CONECT      P8     4 C7   O14  O15  O16
CONECT      P9     4 C7   O11  O12  O13
CONECT      O11    2 P9   H11
CONECT      O12    2 P9   H12
CONECT      O13    1 P9
CONECT      O14    2 P8   H14
CONECT      O15    1 P8
CONECT      O16    2 P8   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
xxCONECT      H14    1 O14
xxCONECT      H16    1 O16
END   
HET    787             25
HETSYN     787 RU78783
HETNAM     787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID
FORMUL      787    C7 H10 O6 P2

RESIDUE   788     49
CONECT      O23    1 C14
CONECT      C14    3 O23  N15  C3
CONECT      N15    3 C14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C3     3 C14  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N10  C6
CONECT      N10    3 C5   C11  C9
CONECT      C11    3 N10  C25  N12
CONECT      C25    3 C11  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      N12    2 C11  N13
CONECT      N13    2 N12  C9
CONECT      C9     3 N10  N13  C8
CONECT      C8     3 C9   C24  N7
CONECT      C24    4 C8  H241 H242 H243
CONECT      N7     2 C8   C6
CONECT      C6     3 C5   N7   C1
CONECT      C1     3 C2   C6   H1
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    788             49
HETNAM     788 N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxa
HETNAM   2 788 line-8-carboxamide
FORMUL      788    C24 H19 N5 O1

RESIDUE   789     28
CONECT      C1     3 C2   C6   O26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  O25
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C4   C11 BR29
CONECT      C13    3 C11  C15  C19
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      O24    2 C17  H24
CONECT      O25    1 C10
CONECT      O26    2 C1   H26
CONECT     BR29    1 C12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 O24
CONECT      H26    1 O26
END   
HET    789             28
HETNAM     789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
FORMUL      789    C15 H9 Br1 O3

RESIDUE   78A     60
CONECT      N3     3 C10  C9   HN3
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C2     4 O1   C3   C9   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C17  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C17    4 C5   C19  C18  H17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    4 C19 H201 H202 H203
CONECT      N2     3 C6   C7   C21
CONECT      C7     4 N2   C8   C23  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     2 C8   HO6
CONECT      C23    4 C7   C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 N2   C22 H211 H212
CONECT      O7     1 C8
CONECT      C9     3 N3   C2   O2
CONECT      O2     1 C9
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    78A             60
HETSYN     78A CA078; N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 78A L-ISOLEUCYL-L-PROLINE
HETNAM     78A N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBON
HETNAM   2 78A YL)-L-ISOLEUCYL-L-PROLINE
FORMUL      78A    C22 H29 N3 O6

RESIDUE   78B     26
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C3
CONECT      O2     2 C1   C2
CONECT      C      4 C2   HA   HB   HC
CONECT      C2     4 O2   C    H1   H2
CONECT      C3     3 C1   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   N1   H6   H7
CONECT      N1     3 C7   H8   H9
CONECT      C8     3 C6   C9   H11
CONECT      C9     3 C3   C8   H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HC     1 C
END   
HET    78B             26
HETNAM     78B ethyl 4-(aminomethyl)benzoate
FORMUL      78B    C10 H13 N1 O2

RESIDUE   78C     36
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N1
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C11  N1   H4
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C4   C5
CONECT      C5     3 N1   O2   O3
CONECT      O2     1 C5
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   C10  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C6   C9  H101 H102
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    78C             36
HETNAM     78C CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE
FORMUL      78C    C15 H17 N1 O3

RESIDUE   78D     48
CONECT      N2     3 N1   C4   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      N1     3 N2   C3   H5
CONECT      C4     4 N2   C5   C1   H4
CONECT      C5     3 C4   O1   O2
CONECT      C16    4 C17  O1   H6   H7
CONECT      C18    3 C17  C19  H9
CONECT      C15    3 O5   C30  OXT
CONECT      C17    4 C16  C18  H12  H13
CONECT      C19    3 C18  C20  H18
CONECT      C1     4 C2   C4   H19  H20
CONECT      C3     4 C2   N1   H21  H22
CONECT      C20    3 C19  C21  H26
CONECT      O1     2 C5   C16
CONECT      C21    3 C20  C22  H27
CONECT      O2     1 C5
CONECT      O5     1 C15
CONECT      C22    4 C21  C23  H31  H32
CONECT      C23    4 C22  C29  H33  H34
CONECT      C29    4 C23  C30  H39  H40
CONECT      C30    4 C15  C29  H41  H42
CONECT      H1     1 N2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H9     1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      OXT    2 C15  HXT
CONECT      HXT    1 OXT
CONECT      H5     1 N1
END   
HET    78D             48
HETNAM     78D (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}un
HETNAM   2 78D deca-6,8-dienoic acid
FORMUL      78D    C16 H26 N2 O4

RESIDUE   78E     82
CONECT      N2     3 N1   C4   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      N1     3 N2   C3   C6
CONECT      C4     4 N2   C5   C1   H4
CONECT      C5     3 C4   O1   O2
CONECT      C16    4 C17  O1   H6   H7
CONECT      C18    3 C17  C19  H9
CONECT      C15    3 O5   C30  N4
CONECT      C17    4 C16  C18  H12  H13
CONECT      C19    3 C18  C20  H18
CONECT      C1     4 C2   C4   H19  H20
CONECT      C3     4 C2   N1   H21  H22
CONECT      C20    3 C19  C21  H26
CONECT      O1     2 C5   C16
CONECT      C21    3 C20  C22  H27
CONECT      O2     1 C5
CONECT      O5     1 C15
CONECT      C22    4 C21  C23  H31  H32
CONECT      C23    4 C22  C29  H33  H34
CONECT      C29    4 C23  C30  H39  H40
CONECT      C30    4 C15  C29  H41  H42
CONECT      N4     3 C15  C10  H29
CONECT      C10    4 N4   C9   C11  H8
CONECT      C9     3 C10  O4   N3
CONECT      O4     1 C9
CONECT      C11    4 C10  C13  C12  H14
CONECT      C13    4 C11  H15  H16  H17
CONECT      C12    4 C11  H23  H24  H25
CONECT      N3     3 C9   C7   H28
CONECT      C7     4 N3   C8   C6   H5
CONECT      C8     4 C7   C14  H10  H11
CONECT      C14    3 C8   C28  C24
CONECT      C28    3 C14  C27  H38
CONECT      C27    3 C28  C26  H37
CONECT      C24    3 C14  C25  H35
CONECT      C25    3 C24  C26  O6
CONECT      C26    3 C27  C25  H36
CONECT      O6     2 C25  H30
CONECT      C6     3 N1   C7   O3
CONECT      O3     1 C6
CONECT      H1     1 N2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H9     1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H29    1 N4
CONECT      H8     1 C10
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H28    1 N3
CONECT      H5     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H38    1 C28
CONECT      H37    1 C27
CONECT      H35    1 C24
CONECT      H36    1 C26
CONECT      H30    1 O6
END   
HET    78E             82
HETNAM     78E 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,
HETNAM   2 78E 7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8
HETNAM   3 78E ,20-tetrone
FORMUL      78E    C30 H42 N4 O6

RESIDUE   78F     62
CONECT      C1     4 C2   C30  C31  H1
CONECT      C2     4 C1   C3   O8   H2
CONECT      C3     4 C2   C4   C32  H3
CONECT      C4     4 C3   C5   O7   H4
CONECT      C5     3 C4   C29  H5
CONECT      C6     4 C7   C9   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   N2   H11  H12
CONECT      N2     3 C8   N3   H6
CONECT      N3     3 N2   C9   H13
CONECT      C9     4 C6   N3   C10  H14
CONECT      C10    3 C9   O1   O2
CONECT      O1     2 C10  C25
CONECT      O2     1 C10
CONECT      C25    4 O1   C26  H32  H33
CONECT      C26    4 C25  C27  H34  H35
CONECT      C27    3 C26  C28  H36
CONECT      C28    3 C27  C29  H37
CONECT      C29    3 C5   C28  H38
CONECT      C30    3 C1   O6   OXT
CONECT      O6     1 C30
CONECT      C31    4 C1   H39  H40  H41
CONECT      C32    4 C3   H42  H43  H44
CONECT      O7     2 C4   C33
CONECT      O8     2 C2   C34
CONECT      C33    4 O7   H45  H46  H47
CONECT      C34    4 O8   H48  H49  H50
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 N3
CONECT      H14    1 C9
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H45    1 C33
CONECT      H46    1 C33
CONECT      H47    1 C33
CONECT      H48    1 C34
CONECT      H49    1 C34
CONECT      H50    1 C34
CONECT      H6     1 N2
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    78F             62
HETNAM     78F (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-car
HETNAM   2 78F bonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic
HETNAM   3 78F  acid
FORMUL      78F    C20 H34 N2 O6

RESIDUE   78G     72
CONECT      N4     2 C2   C5
CONECT      C19    4 C20  C18  N10  H25
CONECT      C21    4 C22  C7   H29  H30
CONECT      C22    4 C21  N5   H32  H31
CONECT      O6     2 C20  H28
CONECT      C20    3 C19  O6   O7
CONECT      N5     4 C22  C10  C17  H33
CONECT      O7     1 C20
CONECT      C1     3 C2   N2   N6
CONECT      C10    4 N5   C11  H10  H9
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N7   N9
CONECT      C13    3 N7   N8   O5
CONECT      C14    3 C11  N8   H13
CONECT      C15    4 N8   O4   H16  H17
CONECT      C16    4 O4   H20  H19  H18
CONECT      C17    4 N5   C18  H22  H21
CONECT      C18    4 C19  C17  H23  H24
CONECT      C2     3 N4   C1   C3
CONECT      C3     3 C2   N1   N3
CONECT      C4     3 N1   N2   H1
CONECT      C5     3 N4   N3   H2
CONECT      C6     4 C9   N3   O1   H3
CONECT      C7     4 C21  C8   O1   H4
CONECT      C8     4 C7   C9   O3   H5
CONECT      C9     4 C6   C8   O2   H6
CONECT      N1     2 C3   C4
CONECT      N10    3 C19  H26  H27
CONECT      N2     2 C1   C4
CONECT      N3     3 C3   C5   C6
CONECT      N6     3 C1   H12  H11
CONECT      N7     2 C12  C13
CONECT      N8     3 C13  C14  C15
CONECT      N9     3 C12  H14  H15
CONECT      O1     2 C6   C7
CONECT      O2     2 C9   H7
CONECT      O3     2 C8   H8
CONECT      O4     2 C15  C16
CONECT      O5     1 C13
CONECT      H25    1 C19
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H32    1 C22
CONECT      H31    1 C22
CONECT      H28    1 O6
CONECT      H10    1 C10
CONECT      H9     1 C10
CONECT      H13    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H20    1 C16
CONECT      H19    1 C16
CONECT      H18    1 C16
CONECT      H22    1 C17
CONECT      H21    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H26    1 N10
CONECT      H27    1 N10
CONECT      H12    1 N6
CONECT      H11    1 N6
CONECT      H14    1 N9
CONECT      H15    1 N9
CONECT      H7     1 O2
CONECT      H8     1 O3
CONECT      H33    1 N5
END   
HET    78G             72
HETNAM     78G 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-
HETNAM   2 78G bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymet
HETNAM   3 78G hyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]-[(3~{S})-3-
HETNAM   4 78G azanyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
FORMUL      78G    C22 H33 N10 O7 1+

RESIDUE   78H     37
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C9   N5
CONECT      N3     3 C4   C2   H3
CONECT      C9     3 C5   N8   N1
CONECT      N5     2 C5   C6
CONECT      C2     3 N3   N1   N2
CONECT      N8     3 C9   C7   HN8
CONECT      N1     2 C9   C2
CONECT      C6     3 N5   C7   C10
CONECT      N2     3 C2  H21N H22N
CONECT      C7     4 N8   C6   H71  H72
CONECT      C10    4 C6   N11 H101 H102
CONECT      N11    3 C10  C15  H11
CONECT      C15    3 N11  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  C21
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H23
CONECT      H3     1 N3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      HN8    1 N8
END   
HET    78H             37
HETNAM     78H 7,8-DIHYDROPTEROATE
FORMUL      78H    C14 H14 N6 O3

RESIDUE   78I     17
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   H1
CONECT      C4     4 C2   O5   C6   H2
CONECT      O5     2 C4   H3
CONECT      C6     4 C4   O7   C9   C8
CONECT      O7     2 C6   H4
CONECT      C9     4 C6   C8   H5   H6
CONECT      C8     4 C6   C9   H7   H8
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 O5
CONECT      H4     1 O7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
END   
HET    78I             17
HETNAM     78I (2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid
FORMUL      78I    C5 H8 O4

RESIDUE   78J     57
CONECT      C01    4 C05 H011 H012 H013
CONECT      C05    3 C01  C06  C56
CONECT      C06    3 C05  C08  H06
CONECT      C08    3 C06  C09  C53
CONECT      C09    3 C08  C11  H09
CONECT      C11    3 C09  N13  H11
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  N15  C53
CONECT      N15    3 C14  C17  H15
CONECT      C17    4 N15  C19  C30  H17
CONECT      C19    4 C17  C22 H191 H192
CONECT      C22    4 C19  N25 H221 H222
CONECT      N25    3 C22  C27  H25
CONECT      C27    4 N25  C30 H271 H272
CONECT      C30    4 C17  C27  O32  H30
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  C36 H331 H332
CONECT      C36    4 C33  C38  C50  H36
CONECT      C38    4 C36  C41 H381 H382
CONECT      C41    4 C38  C44 H411 H412
CONECT      C44    4 C41  C47 H441 H442
CONECT      C47    4 C44  C50 H471 H472
CONECT      C50    4 C36  C47 H501 H502
CONECT      C53    3 C08  C14  N54
CONECT      N54    3 C53  C56  H54
CONECT      C56    3 C05  N54  O57
CONECT      O57    1 C56
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H30    1 C30
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H54    1 N54
END   
HET    78J             57
HETNAM     78J (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-me
HETNAM   2 78J thyl-1,2-dihydro-1,7-naphthyridin-2-one
FORMUL      78J    C21 H30 N4 O2

RESIDUE   78K     68
CONECT      C11    4 C12  N5   H12  H11
CONECT      C21    3 C20  O6   O7
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N7   N9
CONECT      C14    3 N7   N8   O5
CONECT      C15    3 C12  N8   H15
CONECT      C16    4 N8   O4   H19  H18
CONECT      C17    4 O4   H21  H22  H20
CONECT      C1     3 C2   N2   N6
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   N1   N3
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   N2   H1
CONECT      N2     2 C1   C4
CONECT      N3     3 C3   C5   C6
CONECT      C5     3 N3   N4   H2
CONECT      N4     2 C2   C5
CONECT      C6     4 N3   O1   C9   H3
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C8   C10  H4
CONECT      C8     4 C7   C9   O3   H5
CONECT      C9     4 C6   C8   O2   H6
CONECT      O2     2 C9   H7
CONECT      O3     2 C8   H8
CONECT      C10    4 C7   N5   H10  H9
CONECT      N5     3 C11  C10  C18
CONECT      N6     3 C1   H14  H13
CONECT      N7     2 C13  C14
CONECT      N8     3 C14  C15  C16
CONECT      N9     3 C13  H16  H17
CONECT      O4     2 C16  C17
CONECT      O5     1 C14
CONECT      C18    4 N5   C19  H24  H23
CONECT      C19    4 C18  C20  H25  H26
CONECT      C20    4 C21  C19  N10  H27
CONECT      N10    3 C20  H28  H29
CONECT      O6     2 C21  H30
CONECT      O7     1 C21
CONECT      H12    1 C11
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C16
CONECT      H18    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H20    1 C17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 O2
CONECT      H8     1 O3
CONECT      H10    1 C10
CONECT      H9     1 C10
CONECT      H14    1 N6
CONECT      H13    1 N6
CONECT      H16    1 N9
CONECT      H17    1 N9
CONECT      H24    1 C18
CONECT      H23    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 N10
CONECT      H29    1 N10
CONECT      H30    1 O6
END   
HET    78K             68
HETNAM     78K (2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9
HETNAM   2 78K -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(
HETNAM   3 78K methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]am
HETNAM   4 78K ino]-2-azanyl-butanoic acid
FORMUL      78K    C21 H30 N10 O7

RESIDUE   78L     74
CONECT      CAW    4 CAX  NAV  H1   H2
CONECT      CAX    4 CAW  OAY  H3   H4
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  CBA  H5   H6
CONECT      CBA    4 CAZ  NAV  H7   H8
CONECT      NAV    3 CAW  CBA  CAU
CONECT      CAU    4 NAV  CAT  H10  H11
CONECT      CAT    4 CAU  NAR  H12  H13
CONECT      NAR    3 CAT  CAQ  H14
CONECT      CAQ    3 NAR  OAS  CAM
CONECT      OAS    1 CAQ
CONECT      CAM    3 CAQ  CAL  CAN
CONECT      CAL    3 CAM  CAA  H15
CONECT      CAA    3 CAL  CAG  CAB
CONECT      CAG    3 CAA  OAP  CAF
CONECT      OAP    1 CAG
CONECT      CAN    3 CAM  CAO  H16
CONECT      CAO    3 CAN  CAB  H17
CONECT      CAB    3 CAA  CAO  CAC
CONECT      CAC    4 CAB  CAD  H18  H19
CONECT      CAD    4 CAC  CAE  H20  H21
CONECT      CAE    3 CAD  CAH  CAF
CONECT      CAH    3 CAE  CAI  H22
CONECT      CAF    3 CAG  CAE  CAK
CONECT      CAK    3 CAF  CAJ  H23
CONECT      CAJ    3 CAK  CAI  H24
CONECT      CAI    3 CAH  CAJ  NBB
CONECT      NBB    3 CAI  CBC  H25
CONECT      CBC    3 NBB  CBD  CBH
CONECT      CBD    3 CBC  CBE  H26
CONECT      CBH    3 CBC  FBI  CBG
CONECT      FBI    1 CBH
CONECT      CBG    3 CBH  CBF  H27
CONECT      CBF    3 CBG  FBJ  CBE
CONECT      FBJ    1 CBF
CONECT      CBE    3 CBD  CBF  NBK
CONECT      NBK    3 CBE  CBL  H28
CONECT      CBL    3 NBK  OBN  CBM
CONECT      OBN    1 CBL
CONECT      CBM    3 CBL  SBR  CBO
CONECT      SBR    2 CBM  CBQ
CONECT      CBQ    3 SBR  CBP  H29
CONECT      CBP    3 CBQ  CBO  H30
CONECT      CBO    3 CBM  CBP  H31
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAX
CONECT      H4     1 CAX
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H7     1 CBA
CONECT      H8     1 CBA
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 NAR
CONECT      H15    1 CAL
CONECT      H16    1 CAN
CONECT      H17    1 CAO
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAH
CONECT      H23    1 CAK
CONECT      H24    1 CAJ
CONECT      H25    1 NBB
CONECT      H26    1 CBD
CONECT      H27    1 CBG
CONECT      H28    1 NBK
CONECT      H29    1 CBQ
CONECT      H30    1 CBP
CONECT      H31    1 CBO
END   
HET    78L             74
HETNAM     78L ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylca
HETNAM   2 78L rbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1
HETNAM   3 78L ',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carb
HETNAM   4 78L oxamide
FORMUL      78L    C33 H30 F2 N4 O4 S1

RESIDUE   78M     56
CONECT      O21    2 C20  H21
CONECT      C20    4 O21  C18 H201 H202
CONECT      C18    4 C20  O19  C17  H18
CONECT      O19    2 C18  H19
CONECT      C17    4 C18  O2  H171 H172
CONECT      O2     2 C17  C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C13  C15 H141 H142
CONECT      H21    1 O21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    78M             56
HETSYN     78M 7.8 MONOACYLGLYCEROL
HETNAM     78M (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
FORMUL      78M    C18 H34 O4

RESIDUE   78N     56
CONECT      O22    2 C19  H22
CONECT      C19    4 O22  C18 H191 H192
CONECT      C18    4 C19  O20  C17  H18
CONECT      O20    2 C18  H20
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C8
CONECT      C8     3 O16  O15  C7
CONECT      O15    1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C9   H1
CONECT      C9     4 C1   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C13  C15 H141 H142
CONECT      H22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H20    1 O20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    78N             56
HETSYN     78N 7.8 MONOACYLGLYCEROL (2R)
HETNAM     78N (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
FORMUL      78N    C18 H34 O4

RESIDUE   78O     61
CONECT      N1     3 N2   C7   H2
CONECT      N2     3 N1   C8   H1
CONECT      C5     4 C6   C8   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 N1   C6   H8   H9
CONECT      C8     4 N2   C5   C29  H10
CONECT      C23    3 C24  O44  OXT
CONECT      C24    4 C23  C25  C26  H23
CONECT      C25    4 C24  H24  H25  H26
CONECT      C26    4 C24  C27  O46  H27
CONECT      C27    4 C26  C28  H28  H29
CONECT      C28    4 C27  C38  H30  H31
CONECT      C29    3 C8   O45  O47
CONECT      C30    4 C31  C40  O47  H32
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H33
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C33  C38  H37
CONECT      C38    3 C28  C37  H38
CONECT      C39    4 O46  H39  H40  H41
CONECT      C40    4 C30  H42  H43  H44
CONECT      O44    1 C23
CONECT      O45    1 C29
CONECT      O46    2 C26  C39
CONECT      O47    2 C29  C30
CONECT      H1     1 N2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C30
CONECT      H33    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 C40
CONECT      H43    1 C40
CONECT      H44    1 C40
CONECT      OXT    2 C23  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N1
END   
HET    78O             61
HETNAM     78O (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-ca
HETNAM   2 78O rbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic
HETNAM   3 78O  acid
FORMUL      78O    C22 H32 N2 O5

RESIDUE   78P     34
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C13  N7   N9
CONECT      C10    3 C5   N11  O12
CONECT      C13    4 C8   C17  N14  C18
CONECT      C15    4 N14  C16 H151 H152
CONECT      C17    4 C13  C16 H171 H172
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     2 C8   C3
CONECT      N9     3 C4   C8   H9
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 C10
CONECT      N14    3 C13  C15 H141
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C13 H181 H182 H183
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    78P             34
HETSYN     78P Veliparib
HETNAM     78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrro
HETNAM   2 78P lidinium
FORMUL      78P    C13 H16 N4 O1

RESIDUE   78Q     58
CONECT      N2     3 N1   C8   H1
CONECT      N1     3 N2   C7   H6
CONECT      C5     4 C8   C6   H2   H3
CONECT      C7     4 N1   C6   H4   H5
CONECT      C8     4 N2   C5   C29  H9
CONECT      C6     4 C5   C7   H16  H17
CONECT      C23    3 C24  O44  OXT
CONECT      C24    4 C23  C25  C26  H26
CONECT      C25    4 C24  H27  H28  H29
CONECT      C26    4 C24  C27  O46  H30
CONECT      C27    4 C26  C28  H31  H32
CONECT      C28    4 C27  C38  H33  H34
CONECT      C29    3 C8   O45  O47
CONECT      C30    4 C31  O47  H35  H36
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H37
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  H38
CONECT      C35    3 C34  C36  H39
CONECT      C36    3 C31  C35  H40
CONECT      C37    3 C33  C38  H41
CONECT      C38    3 C28  C37  H42
CONECT      C39    4 O46  H43  H44  H45
CONECT      O44    1 C23
CONECT      O45    1 C29
CONECT      O46    2 C26  C39
CONECT      O47    2 C29  C30
CONECT      H1     1 N2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H9     1 C8
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C32
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C37
CONECT      H42    1 C38
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 C39
CONECT      H6     1 N1
CONECT      OXT    2 C23  HXT
CONECT      HXT    1 OXT
END   
HET    78Q             58
HETNAM     78Q (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]
HETNAM   2 78Q oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
FORMUL      78Q    C21 H30 N2 O5

RESIDUE   78R     92
CONECT      N2     3 N1   C8   H1
CONECT      N1     3 N2   C7   C9
CONECT      C5     4 C8   C6   H2   H3
CONECT      C7     4 N1   C6   H4   H5
CONECT      C8     4 N2   C5   C29  H9
CONECT      C6     4 C5   C7   H16  H17
CONECT      C23    3 C24  O44  N4
CONECT      C24    4 C23  C25  C26  H26
CONECT      C25    4 C24  H27  H28  H29
CONECT      C26    4 C24  C27  O46  H30
CONECT      C27    4 C26  C28  H31  H32
CONECT      C28    4 C27  C38  H33  H34
CONECT      C29    3 C8   O45  O47
CONECT      C30    4 C31  O47  H35  H36
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H37
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  H38
CONECT      C35    3 C34  C36  H39
CONECT      C36    3 C31  C35  H40
CONECT      C37    3 C33  C38  H41
CONECT      C38    3 C28  C37  H42
CONECT      C39    4 O46  H43  H44  H45
CONECT      O44    1 C23
CONECT      O45    1 C29
CONECT      O46    2 C26  C39
CONECT      O47    2 C29  C30
CONECT      N4     3 C23  C19  H22
CONECT      C19    4 N4   C18  C20  H14
CONECT      C18    3 C19  O43  N3
CONECT      O43    1 C18
CONECT      C20    4 C19  C21  C22  H15
CONECT      C21    4 C20  H18  H19  H20
CONECT      C22    4 C20  H23  H24  H25
CONECT      N3     3 C18  C10  H21
CONECT      C10    4 N3   C11  C9   H7
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H10
CONECT      C16    3 C17  C15  H6
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O42
CONECT      C15    3 C16  C14  H8
CONECT      O42    2 C14  H46
CONECT      C9     3 N1   C10  O41
CONECT      O41    1 C9
CONECT      H1     1 N2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H9     1 C8
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C32
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C37
CONECT      H42    1 C38
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 C39
CONECT      H22    1 N4
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H21    1 N3
CONECT      H7     1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H10    1 C17
CONECT      H6     1 C16
CONECT      H13    1 C13
CONECT      H8     1 C15
CONECT      H46    1 O42
END   
HET    78R             92
HETNAM     78R 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(p
HETNAM   2 78R ropan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~
HETNAM   3 78R 5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetron
HETNAM   4 78R e
FORMUL      78R    C35 H46 N4 O7

RESIDUE   78S     63
CONECT      CAC    4 CAW  H1   H2   H3
CONECT      CAW    3 CAC  CAD  CAJ
CONECT      CAD    4 CAW  H4   H5   H6
CONECT      CAJ    3 CAW  CAM  H7
CONECT      CAM    4 CAJ  CAP  H8   H9
CONECT      CAP    4 CAM  CAX  H10  H11
CONECT      CAX    3 CAP  CAE  CAK
CONECT      CAE    4 CAX  H12  H13  H14
CONECT      CAK    3 CAX  CAN  H15
CONECT      CAN    4 CAK  CAQ  H16  H17
CONECT      CAQ    4 CAN  CAY  H18  H19
CONECT      CAY    3 CAQ  CAF  CAL
CONECT      CAF    4 CAY  H20  H21  H22
CONECT      CAL    3 CAY  CAO  H23
CONECT      CAO    4 CAL  OAU  H24  H25
CONECT      OAU    2 CAO  CBA
CONECT      CBA    4 OAU  CAZ  CAR  H26
CONECT      CAZ    3 CBA  OAI  OAG
CONECT      OAI    1 CAZ
CONECT      OAG    2 CAZ  H27
CONECT      CAR    4 CBA  OAV  H28  H29
CONECT      OAV    2 CAR  PBB
CONECT      PBB    4 OAV  OAT  OAH  OAS
CONECT      OAT    2 PBB  CAB
CONECT      CAB    4 OAT  H30  H31  H32
CONECT      OAH    1 PBB
CONECT      OAS    2 PBB  CAA
CONECT      CAA    4 OAS  H33  H34  H35
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAJ
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAE
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAK
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAF
CONECT      H21    1 CAF
CONECT      H22    1 CAF
CONECT      H23    1 CAL
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CBA
CONECT      H27    1 OAG
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAB
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H35    1 CAA
END   
HET    78S             63
HETNAM     78S (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimeth
HETNAM   2 78S yldodeca-2,6,10-trienoxy]propanoic acid
FORMUL      78S    C20 H35 O7 P1

RESIDUE   78T      6
CONECT      P1     4 O1   O2   O3   H4
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     2 P1   H3
xxCONECT      H3     1 O3
CONECT      H4     1 P1
END   
HET    78T              6
HETNAM     78T oxidanylphosphinate
FORMUL      78T    H2 O3 P1 1-

RESIDUE   78U     30
CONECT      OXT    2 C    H1
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAG  CG   H6
CONECT      CAG    4 CB   H7   H8   H9
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  H10
CONECT      CZ3    3 CE3  CH2  H11
CONECT      CH2    3 CZ3  CZ2  H12
CONECT      CZ2    3 CH2  CE2  H13
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  H14
CONECT      CD1    3 CG   NE1  H15
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CE3
CONECT      H11    1 CZ3
CONECT      H12    1 CH2
CONECT      H13    1 CZ2
CONECT      H14    1 NE1
CONECT      H15    1 CD1
END   
HET    78U             30
HETNAM     78U (betaS)-beta-methyl-L-tryptophan
FORMUL      78U    C12 H14 N2 O2

RESIDUE   78V     57
CONECT      N      3 C5   C2   C1
CONECT      N1     2 C5   C4
CONECT      C6     4 N2   C7   H8   H9
CONECT      C5     3 N    N1   O1
CONECT      C4     3 N1   C3   N2
CONECT      N4     3 C10  C15  C13
CONECT      N3     3 C7   C8   H12
CONECT      C2     3 N    C3   H5
CONECT      O2     2 C9   C10
CONECT      C      4 O    H1   H    H2
CONECT      O      2 C    C1
CONECT      O1     1 C5
CONECT      C1     4 N    O    H4   H3
CONECT      C3     3 C4   C2   H6
CONECT      N2     3 C6   C4   H7
CONECT      C7     4 C6   N3   H11  H10
CONECT      C8     4 N3   C9   H13  H14
CONECT      C9     4 O2   C8   C12  H15
CONECT      C12    4 C9   O4   C11  H19
CONECT      O4     2 C12  H20
CONECT      C11    4 C12  O3   C10  H17
CONECT      O3     2 C11  H18
CONECT      C10    4 N4   O2   C11  H16
CONECT      C15    3 N4   N6   C14
CONECT      N6     2 C15  C16
CONECT      C16    3 N6   N7   H22
CONECT      N7     2 C16  C17
CONECT      C17    3 N7   N8   C14
CONECT      N8     3 C17  H23  H24
CONECT      C14    3 C15  C17  N5
CONECT      N5     2 C14  C13
CONECT      C13    3 N4   N5   H21
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H12    1 N3
CONECT      H5     1 C2
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C3
CONECT      H7     1 N2
CONECT      H11    1 C7
CONECT      H10    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H19    1 C12
CONECT      H20    1 O4
CONECT      H17    1 C11
CONECT      H18    1 O3
CONECT      H16    1 C10
CONECT      H22    1 C16
CONECT      H23    1 N8
CONECT      H24    1 N8
CONECT      H21    1 C13
END   
HET    78V             57
HETNAM     78V 4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-
HETNAM   2 78V 3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-
HETNAM   3 78V (methoxymethyl)pyrimidin-2-one
FORMUL      78V    C18 H25 N9 O5

RESIDUE   78W     38
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C2   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   H4
CONECT      C9     3 S21  N10  N8
CONECT      C13    3 C14  C12  F1
CONECT      C14    3 C13  C15  H5
CONECT      S21    2 C9   C22
CONECT      C2     3 C1   C3   N8
CONECT      N10    3 C9   C11  H6
CONECT      C22    4 S21  H7   H8   C7
CONECT      N8     2 C9   C2
CONECT      CL1    1 C5
CONECT      C11    3 N10  O20  C12
CONECT      O20    1 C11
CONECT      C12    3 C13  C11  C17
CONECT      C17    3 C12  CL2  C16
CONECT      CL2    1 C17
CONECT      C16    3 C17  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      F1     1 C13
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C14
CONECT      H6     1 N10
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H10    1 C16
CONECT      H11    1 C15
CONECT      C7     3 C22  C8   O1
CONECT      C8     4 C7   H9   H12  H13
CONECT      O1     1 C7
CONECT      H9     1 C8
CONECT      H12    1 C8
CONECT      H13    1 C8
END   
HET    78W             38
HETNAM     78W 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phe
HETNAM   2 78W nyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
FORMUL      78W    C17 H13 Cl2 F1 N2 O2 S1

RESIDUE   78X     95
CONECT      N1     3 N2   C7   C9
CONECT      N2     3 N1   C8   H2
CONECT      C5     4 C6   C8   H10  H11
CONECT      C6     4 C5   C7   H6   H5
CONECT      C7     4 N1   C6   H3   H4
CONECT      C8     4 N2   C5   C29  H8
CONECT      C23    3 C24  O44  N4
CONECT      C24    4 C23  C25  C26  H26
CONECT      C25    4 C24  H27  H28  H29
CONECT      C26    4 C24  C27  O46  H30
CONECT      C27    4 C26  C28  H31  H32
CONECT      C28    4 C27  C38  H33  H34
CONECT      C29    3 C8   O45  O47
CONECT      C30    4 C31  C40  O47  H35
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H36
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  H37
CONECT      C35    3 C34  C36  H38
CONECT      C36    3 C31  C35  H39
CONECT      C37    3 C33  C38  H40
CONECT      C38    3 C28  C37  H41
CONECT      C39    4 O46  H42  H43  H44
CONECT      C40    4 C30  H45  H46  H47
CONECT      O44    1 C23
CONECT      O45    1 C29
CONECT      O46    2 C26  C39
CONECT      O47    2 C29  C30
CONECT      N3     3 C10  C18  H1
CONECT      C10    4 N3   C11  C9   H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  O42
CONECT      C15    3 C16  C14  H15
CONECT      O42    2 C14  H48
CONECT      C9     3 N1   C10  O41
CONECT      O41    1 C9
CONECT      N4     3 C23  C19  H9
CONECT      C19    4 N4   C18  C20  H18
CONECT      C18    3 N3   C19  O43
CONECT      O43    1 C18
CONECT      C20    4 C19  C21  C22  H19
CONECT      C21    4 C20  H20  H21  H22
CONECT      C22    4 C20  H23  H24  H25
CONECT      H2     1 N2
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H6     1 C6
CONECT      H5     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H8     1 C8
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C32
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 C40
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H1     1 N3
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H7     1 C13
CONECT      H15    1 C15
CONECT      H48    1 O42
CONECT      H9     1 N4
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
END   
HET    78X             95
HETNAM     78X 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-1
HETNAM   2 78X 4-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.
HETNAM   3 78X 1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-te
HETNAM   4 78X trone
FORMUL      78X    C36 H48 N4 O7

RESIDUE   78Y     25
CONECT      C4     3 C5   N2   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      N1     2 N2   C1
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      N2     3 C4   N1   N3
CONECT      C9     3 C4   C8   H5
CONECT      N3     2 N2   C2
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    H6   H7
CONECT      C1     3 N1   C    C2
CONECT      C2     3 N3   C1   C3
CONECT      C3     4 C2   H8   H9   H10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
END   
HET    78Y             25
HETNAM     78Y 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
FORMUL      78Y    C10 H10 N4 O1

RESIDUE   78Z     36
CONECT      C10    4 C9  H102 H103 H101
CONECT      C9     3 C10  N5   C8
CONECT      N5     2 C9   C11
CONECT      C11    3 N5   N4   N2
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   N3   C13
CONECT      N3     2 C12  N2
CONECT      N2     3 C11  N3   C7
CONECT      C8     3 C9   C7   H81
CONECT      C7     3 N2   C8   N1
CONECT      C13    4 C12  C14  F4   F5
CONECT      C14    4 C13 H142 H143 H141
CONECT      F4     1 C13
CONECT      F5     1 C13
CONECT      N1     3 C7   C2   H11
CONECT      C2     3 N1   C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N6   C16
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H12
CONECT      C16    4 C5   F1   F2   F3
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT      H81    1 C8
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT      H11    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H12    1 C1
END   
HET    78Z             36
HETNAM     78Z 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)py
HETNAM   2 78Z ridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
FORMUL      78Z    C14 H11 F5 N6

RESIDUE   790     27
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   C16
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 C1   N5   H61  H62
CONECT      C13    3 C3   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C15  O17
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18  H19
CONECT      O20    1 P18
CONECT      O21    2 P18  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
xxCONECT      H19    1 O19
xxCONECT      H21    1 O21
END   
HET    790             27
HETSYN     790 RU79073
HETNAM     790 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
FORMUL      790    C9 H12 N1 O4 P1

RESIDUE   791     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C4   C13  C14  H12
CONECT      C13    3 C12  O16  O17
CONECT      C14    3 C12  O18  O19
CONECT      O16    2 C13  H16
CONECT      O17    1 C13
CONECT      O18    2 C14  H18
CONECT      O19    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H16    1 O16
CONECT      H18    1 O18
END   
HET    791             21
HETSYN     791 RU78191
HETNAM     791 2-PHENYLMALONIC ACID
FORMUL      791    C9 H8 O4

RESIDUE   792     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N21
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C48
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C8   O19  O20  N27
CONECT      C8     3 S7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O14    2 C11  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O19    1 S7
CONECT      O20    1 S7
CONECT      N21    3 C2   C22 HN21
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C3   C22  C24
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    3 C25  O28  O29
CONECT      N27    3 S7   C25 HN27
CONECT      O28    2 C26 HO28
CONECT      O29    1 C26
CONECT      C48    4 C5   H48 H48A H48B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     HN27    1 N27
CONECT     HO28    1 O28
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT     HN21    1 N21
END   
HET    792             52
HETNAM     792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-try
HETNAM   2 792 ptophan
FORMUL      792    C22 H22 N2 O5 S1

RESIDUE   793     37
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C11    3 C12  C10  O1
CONECT      C12    3 C11  C9   O2
CONECT      C13    3 C14  C17  N2
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N3   H15
CONECT      C16    3 C17  N3   H16
CONECT      C17    3 C13  C16  H17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C2   C9  H151
CONECT      C9     3 C12  N1   C10
CONECT      C10    3 C11  C9   N2
CONECT      O1     1 C11
CONECT      O2     1 C12
CONECT      N2     3 C13  C10  HN2
CONECT      N3     2 C15  C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     H151    1 N1
END   
HET    793             37
HETNAM     793 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cycl
HETNAM   2 793 obut-3-ene-1,2-dione
FORMUL      793    C17 H15 N3 O2

RESIDUE   794     38
CONECT      O35    2 C30  H35
CONECT      C30    3 O35  O36  C19
CONECT      O36    1 C30
CONECT      C19    3 C30  O34  N18
CONECT      O34    1 C19
CONECT      N18    3 C19  C20  C11
CONECT      C20    3 N18  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C31
CONECT      C31    3 C25  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H33
CONECT      C11    3 N18  C12  C1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C2   H14
CONECT      C2     3 C14  C1   C3
CONECT      C1     3 C11  C2   C6
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H35    1 O35
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H33    1 O33
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    794             38
HETSYN     794 COMPOUND 5; 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC AC
HETSYN   2 794 ID
HETNAM     794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID
FORMUL      794    C19 H13 N O5

RESIDUE   795     19
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     3 C1   S8   N11
CONECT      S8     2 C7   C9
CONECT      C9     3 S8   C10  H9
CONECT      C10    3 C9   N11  C12
CONECT      N11    2 C7   C10
CONECT      C12    3 C10  O13  H12
CONECT      O13    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
END   
HET    795             19
HETNAM     795 2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
FORMUL      795    C9 H6 N2 O1 S1

RESIDUE   796     47
CONECT      O23    1 C22
CONECT      C22    3 O23  C18  N24
CONECT      C18    3 C22  S1   C17
CONECT      S1     2 C18  C15
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 S1   C16  C3
CONECT      C3     3 C15  C2   N4
CONECT      C2     3 C3   C1   H2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N9   N6
CONECT      N9     3 C5   C10  HN9
CONECT      C10    4 N9  H101 H102 H103
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H1
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C27  C28  H25
CONECT      C27    4 C25  N43 H271 H272
CONECT      N43    3 C27 H431 H432
CONECT      C28    4 C25  C30 H281 H282
CONECT      C30    3 C28  C37  C33
CONECT      C37    3 C30  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  CL4  C34
CONECT      CL4    1 C35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C30  C34  CL2
CONECT      CL2    1 C33
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 C1
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
END   
HET    796             47
HETSYN     796 NOVARTIS 273796
HETNAM     796 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH
HETNAM   2 796 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
FORMUL      796    C19 H19 Cl2 N5 O1 S1

RESIDUE   797     32
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C4   C12  H13
CONECT      O17    2 C12  H17
CONECT      C18    3 C1   C19  N22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  O21  C26
CONECT      O21    2 C20  N22
CONECT      N22    2 C18  O21
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C20  C25  H26
CONECT      O30    2 C25  H30
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 O30
END   
HET    797             32
HETNAM     797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
FORMUL      797    C17 H11 N1 O3

RESIDUE   798     47
CONECT      O8     1 C7
CONECT      C7     3 O8   C9   C6
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C15  C13
CONECT      C15    3 C12  C16  C19
CONECT      C16    3 C15  S17  H16
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O20
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  N23  C26  H22
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C22  C25  H26 H26A
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    798             47
HETNAM     798 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-yl
HETNAM   2 798 phenyl)methanone
FORMUL      798    C22 H21 N1 O2 S1

RESIDUE   799     62
CONECT      C2     3 C4   N1   O3
CONECT      C4     4 C2   C5   C6   N7
CONECT      C5     4 C4   H1   H2   H3
CONECT      C6     4 C4   H4   H5   H6
CONECT      C8     3 N7   C9   H7
CONECT      C12    3 C9   C13  C25
CONECT      C16    4 C17  O15  H8   H9
CONECT      C17    4 C16  N18  H10  H11
CONECT      C19    3 N18  C20  H12
CONECT      C23    3 C24  C14  C22
CONECT      C24    3 C23  C25  H13
CONECT      C32    4 C33  C34  N31  H14
CONECT      C33    4 C32  H15  H16  H17
CONECT      C34    4 C32  H18  H19  H20
CONECT      N1     3 C2   H21  H22
CONECT      O3     1 C2
CONECT      N7     3 C4   C8   N11
CONECT      C9     3 C8   C12  C10
CONECT      C10    3 C9   N11  H23
CONECT      N11    2 N7   C10
CONECT      C13    3 C12  C14  H24
CONECT      C14    3 C23  C13  O15
CONECT      O15    2 C16  C14
CONECT      N18    3 C17  C19  C22
CONECT      C20    3 C19  N21  C26
CONECT      N21    2 C20  C22
CONECT      C22    3 C23  N18  N21
CONECT      C25    3 C12  C24  H25
CONECT      C26    3 C20  N27  N31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  N30
CONECT      C29    4 C28  H26  H27  H28
CONECT      N30    2 C28  N31
CONECT      N31    3 C32  C26  N30
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C24
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 N1
CONECT      H22    1 N1
CONECT      H23    1 C10
CONECT      H24    1 C13
CONECT      H25    1 C25
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
END   
HET    799             62
HETSYN     799 taselisib
HETNAM     799 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-tri
HETNAM   2 799 azol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9
HETNAM   3 799 -yl}-1H-pyrazol-1-yl)propanamide
FORMUL      799    C24 H28 N8 O2

RESIDUE   79A     38
CONECT      N1     1 C17
CONECT      C17    2 N1   C6
CONECT      C6     3 C17  C7   C5
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   O1
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   F1   C5
CONECT      F1     1 C10
CONECT      C5     3 C6   C10  H3
CONECT      O1     2 C8   C1
CONECT      C1     3 O1   C14  C2
CONECT      C14    3 C1   C15  C13
CONECT      C15    4 C14  C11  H4   H5
CONECT      C11    4 C15  F3   F2   C12
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      C13    3 C14  C12  C4
CONECT      C12    4 C11  C13  O4   H6
CONECT      O4     2 C12  H7
CONECT      C4     3 C13  S1   C3
CONECT      S1     4 C4   C16  O3   O2
CONECT      C16    4 S1   H8   H9   H10
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C5
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C12
CONECT      H7     1 O4
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C3
CONECT      H12    1 C2
END   
HET    79A             38
HETSYN     79A PT2385
HETNAM     79A 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-
HETNAM   2 79A dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
FORMUL      79A    C17 H12 F3 N1 O4 S1

RESIDUE   79B     73
CONECT      C2     3 C3   O1   O2
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C11    2 C12  C10
CONECT      C12    2 C11  C13
CONECT      C15    3 C16  C14  H14
CONECT      C16    3 C15  C17  C20
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  N22  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C21    3 C13  C20  H20
CONECT      N22    3 C18  C23  H21
CONECT      C23    3 N22  C32  N24
CONECT      C27    3 C32  C28  N26
CONECT      C30    3 C31  C29  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C23  C27  C31
CONECT      C33    3 C34  C38  C25
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C34  C36  H25
CONECT      C36    3 C35  N37  H26
CONECT      C38    3 C33  N37  H27
CONECT      O1     1 C2
CONECT      C9     4 C8   C10  H28  H29
CONECT      C10    4 C11  C9   H30  H31
CONECT      C13    3 C12  C21  C14
CONECT      C20    3 C16  C19  C21
CONECT      C14    3 C15  C13  H32
CONECT      C29    3 C30  C28  H33
CONECT      C28    3 C27  C29  H34
CONECT      N26    2 C27  C25
CONECT      C25    3 C33  N26  N24
CONECT      N24    2 C23  C25
CONECT      N37    2 C36  C38
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 N22
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C38
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C14
CONECT      H33    1 C29
CONECT      H34    1 C28
CONECT      O2     2 C2   H1
CONECT      H1     1 O2
END   
HET    79B             73
HETNAM     79B 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,
HETNAM   2 79B 3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
FORMUL      79B    C33 H34 N4 O2

RESIDUE   79C     74
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C30
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   N9
CONECT      C10    3 N9   N11  N29
CONECT      C13    3 C28  C12  N14
CONECT      C15    4 N14  H4   H5   H6
CONECT      C21    4 C18  N22  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 C25  C27  H11  H12
CONECT      C28    3 C13  N22  N29
CONECT      C1     4 O2   H13  H14  H15
CONECT      O2     2 C1   C3
CONECT      C3     3 C4   C8   O2
CONECT      N9     3 C8   C10  H16
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  H17
CONECT      N14    3 C13  C15  C16
CONECT      C16    3 N14  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C21  C16  F19  F20
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      N22    3 C21  C28  C23
CONECT      C23    4 C24  N22  C27  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C27    4 C26  C23  H21  H22
CONECT      N29    2 C10  C28
CONECT      C30    3 C5   O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H23
CONECT      C33    4 N32  C34  C39  H24
CONECT      C34    4 C33  C35  H25  H26
CONECT      C35    4 C34  N36  H27  H28
CONECT      N36    3 C35  C37  C38
CONECT      C37    4 N36  H30  H31  H32
CONECT      C38    4 N36  C39  H33  H34
CONECT      C39    4 C33  C38  H35  H36
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 N9
CONECT      H17    1 C12
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 N32
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C39
END   
HET    79C             74
HETNAM     79C 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-t
HETNAM   2 79C etrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3
HETNAM   3 79C -methoxy-N-(1-methylpiperidin-4-yl)benzamide
FORMUL      79C    C27 H35 F2 N7 O3

RESIDUE   79D     78
CONECT      C6     4 C7   C10  N5   H1
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C10    4 C6   C9   H6   H7
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  N33
CONECT      C15    3 C20  N14  C16
CONECT      C17    3 C16  C18  H8
CONECT      C20    3 C15  C19  O21
CONECT      C22    4 O21  H9   H10  H11
CONECT      C26    4 N25  C27  C32  H12
CONECT      C28    4 C27  N29  H13  H14
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     4 C1   C3   H18  H19
CONECT      C3     4 C2   N5   C42  H20
CONECT      N5     3 C6   C3   C11
CONECT      C9     4 C8   C10  H21  H22
CONECT      C11    3 N12  N5   C35
CONECT      N14    3 C13  C15  H23
CONECT      C16    3 C15  C17  H24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H25
CONECT      O21    2 C20  C22
CONECT      C23    3 C18  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C26  C23  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      N29    3 C28  C30  C31
CONECT      C30    4 N29  H30  H31  H32
CONECT      C31    4 N29  C32  H33  H34
CONECT      C32    4 C26  C31  H35  H36
CONECT      N33    2 C13  C34
CONECT      C34    3 N33  C35  H37
CONECT      C35    3 C11  C34  N36
CONECT      N36    3 C35  C37  C42
CONECT      C37    3 N36  N38  H38
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  C42
CONECT      C40    2 C39  N41
CONECT      N41    1 C40
CONECT      C42    3 C3   N36  C39
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 N14
CONECT      H24    1 C16
CONECT      H25    1 C19
CONECT      H26    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C34
CONECT      H38    1 C37
END   
HET    79D             78
HETNAM     79D 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimida
HETNAM   2 79D zo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpipe
HETNAM   3 79D ridin-4-yl)benzamide
FORMUL      79D    C30 H37 N9 O2

RESIDUE   79E     67
CONECT      O3     1 C12
CONECT      C4     4 C20  N    C3   H1
CONECT      C5     3 C6   N    O
CONECT      O4     2 C12  C13
CONECT      C6     4 C5   N1   C7   H2
CONECT      N1     3 C6   P    H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  H6
CONECT      N2     3 C11  C12  H7
CONECT      C9     4 C8   H8   H9   H10
CONECT      O5     1 C20
CONECT      C10    4 C8   H11  H12  H13
CONECT      C11    4 N2   P    H14  H15
CONECT      C12    3 O3   O4   N2
CONECT      N3     3 C20  H16  H17
CONECT      C13    4 O4   C14  H18  H19
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H20
CONECT      C20    3 C4   O5   N3
CONECT      N      3 C4   C5   H21
CONECT      O      1 C5
CONECT      P      4 N1   C11  O2   O1
CONECT      O2     1 P
CONECT      O1     2 P    H22
CONECT      C19    3 C14  C18  H23
CONECT      C18    3 C19  C17  H24
CONECT      C17    3 C18  C16  H25
CONECT      C16    3 C15  C17  H26
CONECT      C3     4 C4   C1   H27  H28
CONECT      C1     4 C3   C2   C    H29
CONECT      C2     4 C1   H30  H31  H32
CONECT      C      4 C1   H33  H34  H35
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 N
xxCONECT      H22    1 O1
CONECT      H23    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C17
CONECT      H26    1 C16
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C
END   
HET    79E             67
HETNAM     79E JC96
FORMUL      79E    C21 H35 N4 O6 P1

RESIDUE   79F     58
CONECT      C2     3 C3   C8   H1
CONECT      C3     3 C2   C4   H2
CONECT      C8     3 C2   C9   C6
CONECT      C9     4 C8   O12  H3   H4
CONECT      C13    3 O12  O14  N15
CONECT      C24    3 N25  C23  O45
CONECT      N25    3 C24  C26  H5
CONECT      C27    4 C26  C28  H6   H7
CONECT      C33    4 C28  H8   H9   H10
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C8   C5   H13
CONECT      C17    4 P18  N15  H14  H15
CONECT      P18    4 C17  O19  O20  N21
CONECT      O19    1 P18
CONECT      O20    2 P18  H16
CONECT      N21    3 P18  C23  H17
CONECT      C23    4 C24  N21  C47  H18
CONECT      O45    1 C24
CONECT      C47    4 C23  O50  H19  H20
CONECT      O50    2 C47  H21
CONECT      O12    2 C9   C13
CONECT      O14    1 C13
CONECT      N15    3 C13  C17  H22
CONECT      C26    4 N25  C27  C41  H23
CONECT      C28    4 C27  C33  C29  H24
CONECT      C29    4 C28  H25  H26  H27
CONECT      C41    3 C26  O42  O43
CONECT      O42    2 C41  H28
CONECT      O43    1 C41
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 N25
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C33
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C17
CONECT      H15    1 C17
xxCONECT      H16    1 O20
CONECT      H17    1 N21
CONECT      H18    1 C23
CONECT      H19    1 C47
CONECT      H20    1 C47
CONECT      H21    1 O50
CONECT      H22    1 N15
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 O42
END   
HET    79F             58
HETNAM     79F (2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(ph
HETNAM   2 79F enylmethoxycarbonylaminomethyl)phosphoryl]amino]propano
HETNAM   3 79F yl]amino]pentanoic acid
FORMUL      79F    C18 H28 N3 O8 P1

RESIDUE   79G     80
CONECT      C31    4 O39  H1   H2   H3
CONECT      O39    2 C31  C2
CONECT      C2     3 O39  C12  C4
CONECT      C12    3 C2   C10  H4
CONECT      C10    3 C12  C8   H5
CONECT      C4     3 C2   C6   H6
CONECT      C6     3 C4   C8   H7
CONECT      C8     3 C10  C6   S8
CONECT      S8     4 C8   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C17  C21
CONECT      C17    4 N11  C18  H8   H9
CONECT      C18    4 C17  C20  C19  H10
CONECT      C20    4 C18  H11  H12  H13
CONECT      C19    4 C18  H14  H15  H16
CONECT      C21    4 N11  C22  H17  H18
CONECT      C22    4 C21  O18  C23  H19
CONECT      O18    2 C22  H20
CONECT      C23    4 C22  C24  N20  H21
CONECT      C24    4 C23  C30  H22  H23
CONECT      C30    3 C24  C25  C29
CONECT      C25    3 C30  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C30  C28  H28
CONECT      N20    3 C23  C1   H29
CONECT      C1     3 N20  O22  C3
CONECT      O22    1 C1
CONECT      C3     3 C1   C5   C7
CONECT      C5     3 C3   C9   H30
CONECT      C9     3 C5   C14  C11
CONECT      C14    4 C9   N1   C15  H31
CONECT      N1     3 C14  H32  H33
CONECT      C15    4 C14  C16  H35  H36
CONECT      C16    4 C15  O1   H37  H38
CONECT      O1     2 C16  C11
CONECT      C11    3 C9   O1   C13
CONECT      C13    3 C11  C7   H39
CONECT      C7     3 C3   C13  H40
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C12
CONECT      H5     1 C10
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 O18
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 N20
CONECT      H30    1 C5
CONECT      H31    1 C14
CONECT      H32    1 N1
CONECT      H33    1 N1
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C16
CONECT      H38    1 C16
CONECT      H39    1 C13
CONECT      H40    1 C7
END   
HET    79G             80
HETNAM     79G (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)
HETNAM   2 79G sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4
HETNAM   3 79G -dihydro-2H-chromene-6-carboxamide
FORMUL      79G    C31 H39 N3 O6 S1

RESIDUE   79H     46
CONECT      C16    3 C10  N6   H1
CONECT      N3     1 C9
CONECT      C9     2 N3   C6
CONECT      C6     3 C9   C7   C5
CONECT      C7     3 C6   N1   H2
CONECT      N1     2 C7   N2
CONECT      N2     3 N1   C8   C5
CONECT      C8     3 N2   O    C3
CONECT      O      1 C8
CONECT      C3     4 C8   C1   C4   H3
CONECT      C1     4 C3   C2   C    H4
CONECT      C2     4 C1   H5   H6   H7
CONECT      C      4 C1   H8   H9   H10
CONECT      C5     3 C6   N2   N
CONECT      N      2 C5   C4
CONECT      C4     3 C3   N    C10
CONECT      C10    3 C16  C4   C11
CONECT      N6     2 C16  N4
CONECT      N4     3 N6   C11  C12
CONECT      C11    3 C10  N4   H11
CONECT      C12    4 N4   C13  H12  H13
CONECT      C13    4 C12  N5   H14  H15
CONECT      N5     3 C13  C15  C14
CONECT      C15    4 N5   H17  H18  H19
CONECT      C14    4 N5   H20  H21  H22
CONECT      H1     1 C16
CONECT      H2     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
END   
HET    79H             46
HETNAM     79H 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylid
HETNAM   2 79H ene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-car
HETNAM   3 79H bonitrile
FORMUL      79H    C17 H21 N7 O1

RESIDUE   79I     24
CONECT      C16    3 C8   N17  H1
CONECT      C12    4 C11  N13  H2   H3
CONECT      C14    3 C10  N13  O15
CONECT      C11    4 C12  C10  H4   H5
CONECT      C10    4 C14  C11  C9   H7
CONECT      C8     4 C16  C9   N7   H17
CONECT      C9     4 C10  C8   H18  H19
CONECT      N7     3 C8   H33  H9
CONECT      N13    3 C12  C14  H34
CONECT      N17    2 C16  H35
CONECT      O15    1 C14
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H7     1 C10
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H33    1 N7
CONECT      H34    1 N13
CONECT      H35    1 N17
CONECT      H9     1 N7
END   
HET    79I             24
HETNAM     79I 3-[(2S)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one
FORMUL      79I    C7 H13 N3 O1

RESIDUE   79J     45
CONECT      C1     3 O1A  C2   O1B
CONECT      C10    3 C11  O10  N5
CONECT      C11    4 C10 H111 H113 H112
CONECT      O1A    1 C1
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O10    1 C10
CONECT      N5     3 C10  C5   HN5
CONECT      C      3 O4   O    CH3
CONECT      O      1 C
CONECT      CH3    4 C    H14  H15  H16
CONECT      O1B    2 C1  HO1B
CONECT      O2     2 C2   HO2
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HN5    1 N5
CONECT      H14    1 CH3
CONECT      H15    1 CH3
CONECT      H16    1 CH3
CONECT     HO1B    1 O1B
CONECT      HO2    1 O2
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    79J             45
HETSYN     79J 4-O-acetyl-5-(acetylamino)-3,5-dideoxy-L-glycero-alpha-
HETSYN   2 79J D-galacto-non-2-ulopyranosonic acid; 4-O-acetyl-5-aceta
HETSYN   3 79J mido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-uloson
HETSYN   4 79J ic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-D
HETSYN   5 79J -galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,
HETSYN   6 79J 5-dideoxy-L-glycero-galacto-non-2-ulosonic acid
HETNAM     79J 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-ga
HETNAM   2 79J lacto-non-2-ulopyranosonic acid
FORMUL      79J    C13 H21 N1 O10

RESIDUE   79K     51
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O22    1 C21
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  H7   H8   H9
CONECT      C05    3 C02  C06  C10
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  S11
CONECT      C09    3 C08  C10  H12
CONECT      C10    3 C05  C09  H13
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  CL1
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 O22  C20  C23
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  N26  H18
CONECT      C27    3 C28  N26  H19
CONECT      C28    3 C23  C27  H20
CONECT      N14    3 C15  S11  H21
CONECT      N26    3 C25  C27  O29
CONECT      O29    1 N26
CONECT      S11    4 O12  O13  C08  N14
CONECT      CL1    1 C18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 N14
END   
HET    79K             51
HETNAM     79K Vercirnon
FORMUL      79K    C22 H21 Cl1 N2 O4 S1

RESIDUE   79L     86
CONECT      C29    3 O37  C30  N28
CONECT      O37    1 C29
CONECT      C30    4 C29  N31  H1   H2
CONECT      N31    3 C30  C36  C32
CONECT      O34    2 C35  C33
CONECT      C36    4 N31  C35  H4   H5
CONECT      C32    4 N31  C33  H6   H7
CONECT      C35    4 O34  C36  H8   H9
CONECT      C33    4 O34  C32  H10  H11
CONECT      N28    3 C29  C27  H12
CONECT      C27    4 N28  C26  C38  H13
CONECT      C26    3 C27  O39  N25
CONECT      O39    1 C26
CONECT      C38    4 C27  H14  H15  H16
CONECT      N25    3 C26  C24  H17
CONECT      C24    4 N25  C40  C23  H18
CONECT      C40    4 C24  C41  H19  H20
CONECT      C41    3 C40  C48  C42
CONECT      C48    3 C41  C47  H21
CONECT      C47    3 C48  C44  H22
CONECT      C44    3 C47  O45  C43
CONECT      O45    2 C44  C46
CONECT      C46    4 O45  H23  H24  H25
CONECT      C43    3 C44  C42  H26
CONECT      C42    3 C41  C43  H27
CONECT      C23    3 C24  O49  N22
CONECT      O49    1 C23
CONECT      N22    3 C23  C8   H28
CONECT      C8     4 N22  C9   C7   H29
CONECT      C9     4 C8   O21  C10  H30
CONECT      O21    2 C9   H31
CONECT      C10    4 C9   C11  C12  H32
CONECT      C11    4 C10  H33  H34  H35
CONECT      C12    4 C10  O13  H36  H37
CONECT      O13    2 C12  H38
CONECT      C7     4 C8   C6   H39  H40
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H41
CONECT      C4     3 C5   C3   H42
CONECT      C3     3 C4   C2   H43
CONECT      C2     3 C3   C1   H44
CONECT      C1     3 C6   C2   H45
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H4     1 C36
CONECT      H5     1 C36
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 N28
CONECT      H13    1 C27
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 N25
CONECT      H18    1 C24
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C48
CONECT      H22    1 C47
CONECT      H23    1 C46
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C43
CONECT      H27    1 C42
CONECT      H28    1 N22
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 O21
CONECT      H32    1 C10
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H38    1 O13
CONECT      H39    1 C7
CONECT      H40    1 C7
CONECT      H41    1 C5
CONECT      H42    1 C4
CONECT      H43    1 C3
CONECT      H44    1 C2
CONECT      H45    1 C1
END   
HET    79L             86
HETNAM     79L (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4
HETNAM   2 79L -methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~
HETNAM   3 79L {R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]p
HETNAM   4 79L ropanamide
FORMUL      79L    C31 H44 N4 O7

RESIDUE   79M     59
CONECT      C19    4 C15 H191 H192 H193
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C15    4 C19  C14 H151 H152
CONECT      C9     4 C8   C10  H91  H92
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C21    4 C22  O20 H211 H212
CONECT      C14    4 C15  C13 H141 H142
CONECT      C10    4 C9   C11 H101 H102
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C13    4 C14  C12 H131 H132
CONECT      C11    4 C10  C12 H111 H112
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C12    4 C13  C11 H121 H122
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C24    4 C22  O25 H241 H242
CONECT      C22    4 C21  C24  O23  H22
CONECT      O19    1 C1
CONECT      C1     3 C2   O19  O20
CONECT      O20    2 C21  C1
CONECT      O23    2 C22  H23
CONECT      O25    2 C24  H25
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    79M             59
HETSYN     79M [(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate
HETNAM     79M (2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
FORMUL      79M    C19 H36 O4

RESIDUE   79N     59
CONECT      C      4 C1   H    HA   HB
CONECT      O      1 C15
CONECT      C1     4 C    C2   H1   H1A
CONECT      O1     2 C15  C16
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C17  HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C18  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 O    O1   C14
CONECT      C16    4 O1   C17  H16 H16A
CONECT      C17    4 O2   C16  C18  H17
CONECT      C18    4 O3   C17  H18 H18A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    79N             59
HETNAM     79N (2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
FORMUL      79N    C19 H36 O4

RESIDUE   79O     30
CONECT      CL1    1 C9
CONECT      C9     3 CL1  C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   N2   N1
CONECT      N2     2 C3   C10
CONECT      C10    3 N2   C11  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  BR1  C14
CONECT      BR1    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O2
CONECT      O2     2 C16  C1
CONECT      C1     3 C10  O2   C2
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C3   C2   H1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    79O             30
HETNAM     79O 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-
HETNAM   2 79O 4(3H)-one
FORMUL      79O    C16 H8 Br1 Cl1 N2 O2

RESIDUE   79P     86
CONECT      N1     3 C2   C11  H1
CONECT      C13    3 C11  O14  N15
CONECT      C17    4 C16  C66  H2   H3
CONECT      C26    3 C16  O27  N28
CONECT      C50    4 C51  N55  H4   H5
CONECT      C51    4 C50  O52  H6   H7
CONECT      O52    2 C51  C53
CONECT      C53    4 O52  C54  H8   H9
CONECT      C54    4 C53  N55  H10  H11
CONECT      N55    3 C50  C54  C56
CONECT      C56    4 N55  C2   H13  H14
CONECT      C2     3 N1   C56  O3
CONECT      O3     1 C2
CONECT      C11    4 N1   C13  C12  H15
CONECT      C12    4 C11  H16  H17  H18
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H19
CONECT      C16    4 C17  C26  N15  H20
CONECT      C66    3 C17  C67  C65
CONECT      C67    3 C66  C63  C68
CONECT      C63    3 C67  C62  H21
CONECT      C62    3 C63  C61  H22
CONECT      C61    3 C62  C60  H23
CONECT      C60    3 C61  C68  H24
CONECT      C68    3 C67  C60  N69
CONECT      N69    3 C68  C65  H25
CONECT      C65    3 C66  N69  H26
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H27
CONECT      C29    4 N28  C30  C31  H28
CONECT      C30    4 C29  C41  H29  H30
CONECT      C41    3 C30  C46  C42
CONECT      C46    3 C41  C45  H31
CONECT      C45    3 C46  C44  H32
CONECT      C44    3 C45  C43  H33
CONECT      C43    3 C44  C42  H34
CONECT      C42    3 C41  C43  H35
CONECT      C31    4 C29  O32  C37  H36
CONECT      O32    2 C31  H37
CONECT      C37    4 C31  C38  C39  H38
CONECT      C38    4 C37  H39  H40  H41
CONECT      C39    4 C37  O40  H42  H43
CONECT      O40    2 C39  H44
CONECT      H1     1 N1
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C50
CONECT      H5     1 C50
CONECT      H6     1 C51
CONECT      H7     1 C51
CONECT      H8     1 C53
CONECT      H9     1 C53
CONECT      H10    1 C54
CONECT      H11    1 C54
CONECT      H13    1 C56
CONECT      H14    1 C56
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 N15
CONECT      H20    1 C16
CONECT      H21    1 C63
CONECT      H22    1 C62
CONECT      H23    1 C61
CONECT      H24    1 C60
CONECT      H25    1 N69
CONECT      H26    1 C65
CONECT      H27    1 N28
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C46
CONECT      H32    1 C45
CONECT      H33    1 C44
CONECT      H34    1 C43
CONECT      H35    1 C42
CONECT      H36    1 C31
CONECT      H37    1 O32
CONECT      H38    1 C37
CONECT      H39    1 C38
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 O40
END   
HET    79P             86
HETNAM     79P (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-
HETNAM   2 79P 4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2
HETNAM   3 79P ~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]
HETNAM   4 79P propanamide
FORMUL      79P    C32 H43 N5 O6

RESIDUE   79Q     77
CONECT      CAY    4 CAT  NBR  H1   H2
CONECT      CAT    4 CAY  OBD  H3   H4
CONECT      OBD    2 CAT  CAU
CONECT      CAU    4 OBD  CAZ  H5   H6
CONECT      CAZ    4 CAU  NBR  H7   H8
CONECT      NBR    3 CAY  CAZ  CAX
CONECT      CAX    4 NBR  CAS  H10  H11
CONECT      CAS    4 CAX  NBA  H12  H13
CONECT      NBA    3 CAS  CBE  H14
CONECT      CBE    3 NBA  OAA  CBL
CONECT      OAA    1 CBE
CONECT      CBL    3 CBE  CAR  CAM
CONECT      CAR    3 CBL  CBQ  H15
CONECT      CBQ    3 CAR  CBG  CBM
CONECT      CBG    3 CBQ  OAC  CBP
CONECT      OAC    1 CBG
CONECT      CAM    3 CBL  CAN  H16
CONECT      CAN    3 CAM  CBM  H17
CONECT      CBM    3 CBQ  CAN  CAV
CONECT      CAV    4 CBM  CAW  H18  H19
CONECT      CAW    4 CAV  CBN  H20  H21
CONECT      CBN    3 CAW  CAP  CBP
CONECT      CAP    3 CBN  CBH  H22
CONECT      CBP    3 CBG  CBN  CAO
CONECT      CAO    3 CBP  CAK  H23
CONECT      CAK    3 CAO  CBH  H24
CONECT      CBH    3 CAP  CAK  NBC
CONECT      NBC    3 CBH  CBI  H25
CONECT      CBI    3 NBC  CAQ  CAJ
CONECT      CAQ    3 CBI  CBO  H26
CONECT      CAJ    3 CBI  CAL  H27
CONECT      CAL    3 CAJ  CBJ  H28
CONECT      CBJ    3 CAL  FAD  CBO
CONECT      FAD    1 CBJ
CONECT      CBO    3 CAQ  CBJ  NBB
CONECT      NBB    3 CBO  CBF  H29
CONECT      CBF    3 NBB  OAB  CBK
CONECT      OAB    1 CBF
CONECT      CBK    3 CBF  CAH  CAI
CONECT      CAH    3 CBK  CAF  H30
CONECT      CAF    3 CAH  CAE  H31
CONECT      CAE    3 CAF  CAG  H32
CONECT      CAG    3 CAE  CAI  H33
CONECT      CAI    3 CBK  CAG  H34
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 NBA
CONECT      H15    1 CAR
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAW
CONECT      H21    1 CAW
CONECT      H22    1 CAP
CONECT      H23    1 CAO
CONECT      H24    1 CAK
CONECT      H25    1 NBC
CONECT      H26    1 CAQ
CONECT      H27    1 CAJ
CONECT      H28    1 CAL
CONECT      H29    1 NBB
CONECT      H30    1 CAH
CONECT      H31    1 CAF
CONECT      H32    1 CAE
CONECT      H33    1 CAG
CONECT      H34    1 CAI
END   
HET    79Q             77
HETNAM     79Q 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morph
HETNAM   2 79Q olin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2
HETNAM   3 79Q -~{d}:1',2'-~{f}][7]annulene-9-carboxamide
FORMUL      79Q    C35 H33 F1 N4 O4

RESIDUE   79R     59
CONECT      C1     4 C2   C6   C    H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   N    H10
CONECT      C7     3 C8   N    C13
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H11
CONECT      C12    3 C13  N2   H12
CONECT      C14    3 C15  N    N3
CONECT      C15    3 C14  C16  O1
CONECT      C18    3 C19  C17  O1
CONECT      O      1 C22
CONECT      C22    3 O    N5   C20
CONECT      N5     3 C22  C24  C23
CONECT      C24    4 N5   H13  H14  H15
CONECT      C23    4 N5   H16  H17  H18
CONECT      C20    3 C22  C21  C19
CONECT      C21    2 C20  N4
CONECT      N4     1 C21
CONECT      C19    3 C18  C20  H20
CONECT      C17    3 C18  C16  H22
CONECT      C16    3 C15  C17  H23
CONECT      O1     2 C15  C18
CONECT      N      3 C6   C7   C14
CONECT      C      4 C1   H24  H25  H26
CONECT      N3     2 C14  C13
CONECT      C13    3 C7   C12  N3
CONECT      N2     2 C12  C11
CONECT      C11    3 C8   N2   N1
CONECT      N1     3 C11  C10  H27
CONECT      C10    3 C9   N1   H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H20    1 C19
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 N1
CONECT      H28    1 C10
END   
HET    79R             59
HETNAM     79R (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R}
HETNAM   2 79R )-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^
HETNAM   3 79R {2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-
HETNAM   4 79R enamide
FORMUL      79R    C25 H26 N6 O2

RESIDUE   79S     61
CONECT      C7     3 N2   N3   C8
CONECT      C9     3 C10  C8   H1
CONECT      N1     3 C6   C3   H2
CONECT      C2     3 C1   C5   C3
CONECT      N2     3 C7   C1   C18
CONECT      C10    3 C9   C11  H3
CONECT      C4     3 C    N    H4
CONECT      N3     2 C7   C
CONECT      N5     1 C17
CONECT      C6     3 N1   C5   H5
CONECT      C17    2 N5   C13
CONECT      C13    4 C17  C14  C12  H6
CONECT      C14    3 C13  O1   N4
CONECT      O1     1 C14
CONECT      N4     3 C14  C16  C15
CONECT      C16    4 N4   H7   H8   H9
CONECT      C15    4 N4   H10  H11  H12
CONECT      C12    4 C13  C11  H13  H14
CONECT      C11    3 C10  C12  O
CONECT      O      2 C11  C8
CONECT      C8     3 C7   C9   O
CONECT      C      3 C4   N3   C1
CONECT      N      2 C4   C3
CONECT      C1     3 C2   N2   C
CONECT      C5     3 C2   C6   H15
CONECT      C3     3 N1   C2   N
CONECT      C18    4 N2   C20  C19  H16
CONECT      C20    4 C18  C24  C21  H17
CONECT      C24    4 C20  H18  H19  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C21  C23  H23  H24
CONECT      C23    4 C22  C19  H25  H26
CONECT      C19    4 C18  C23  H27  H28
CONECT      H1     1 C9
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C5
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C19
CONECT      H28    1 C19
END   
HET    79S             61
HETNAM     79S (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R
HETNAM   2 79S })-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0
HETNAM   3 79S ^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propan
HETNAM   4 79S amide
FORMUL      79S    C25 H28 N6 O2

RESIDUE   79T     56
CONECT      C4     3 C    N    H1
CONECT      C5     3 C6   C2   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C6   C3   H4
CONECT      C7     3 C8   N2   N3
CONECT      C8     3 C7   C9   O
CONECT      N2     3 C7   C1   C18
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  O
CONECT      C12    3 C11  C13  H7
CONECT      N3     2 C7   C
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  N4   O1
CONECT      C15    4 N4   H10  H11  H12
CONECT      N4     3 C14  C15  C16
CONECT      N5     1 C17
CONECT      C17    2 C13  N5
CONECT      O1     1 C14
CONECT      C16    4 N4   H13  H14  H15
CONECT      O      2 C8   C11
CONECT      C      3 C4   N3   C1
CONECT      N      2 C4   C3
CONECT      C1     3 N2   C    C2
CONECT      C2     3 C5   C1   C3
CONECT      C3     3 N1   N    C2
CONECT      C18    4 N2   C20  C19  H16
CONECT      C20    4 C18  C21  H17  H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C21  C23  H21  H22
CONECT      C23    4 C22  C19  H23  H24
CONECT      C19    4 C18  C23  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C19
CONECT      H26    1 C19
END   
HET    79T             56
HETNAM     79T 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3
HETNAM   2 79T .0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~
HETNAM   3 79T {N},~{N}-dimethyl-prop-2-enamide
FORMUL      79T    C24 H24 N6 O2

RESIDUE   79U     52
CONECT      FAA    1 CAB
CONECT      CAB    4 FAA  FAC  FAD  CAE
CONECT      FAC    1 CAB
CONECT      FAD    1 CAB
CONECT      CAE    3 CAB  CAF  CAK
CONECT      CAF    3 CAE  CAG  H1
CONECT      CAG    3 CAF  CAH  H2
CONECT      CAH    3 CAG  CAI  H3
CONECT      CAI    3 CAH  CL1  CAK
CONECT      CL1    1 CAI
CONECT      CAK    3 CAE  CAI  OAL
CONECT      OAL    2 CAK  CAM
CONECT      CAM    3 OAL  NAN  CAO
CONECT      NAN    2 CAM  NAZ
CONECT      CAO    3 CAM  CAP  CAY
CONECT      CAP    3 CAO  CAQ  H4
CONECT      CAQ    3 CAP  CAR  CAW
CONECT      CAR    3 CAQ  OAS  NAT
CONECT      OAS    1 CAR
CONECT      NAT    3 CAR  CAV  CAU
CONECT      CAV    4 NAT  H5   H6   H7
CONECT      CAU    4 NAT  H8   H9   H10
CONECT      CAW    3 CAQ  CAX  H11
CONECT      CAX    3 CAW  CAY  H12
CONECT      CAY    3 CAO  CAX  NAZ
CONECT      NAZ    3 NAN  CAY  CBA
CONECT      CBA    3 NAZ  CBB  CBI
CONECT      CBB    3 CBA  CBC  H13
CONECT      CBC    3 CBB  CBD  H14
CONECT      CBD    3 CBC  CBE  CBH
CONECT      CBE    3 CBD  OBG  OBF
CONECT      OBG    1 CBE
CONECT      OBF    2 CBE  H15
CONECT      CBH    3 CBD  CBI  H16
CONECT      CBI    3 CBA  CBH  H17
CONECT      H1     1 CAF
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 CAP
CONECT      H5     1 CAV
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAU
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAW
CONECT      H12    1 CAX
CONECT      H13    1 CBB
CONECT      H14    1 CBC
CONECT      H15    1 OBF
CONECT      H16    1 CBH
CONECT      H17    1 CBI
END   
HET    79U             52
HETNAM     79U 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimeth
HETNAM   2 79U ylcarbamoyl)indazol-1-yl]benzoic acid
FORMUL      79U    C24 H17 Cl1 F3 N3 O4

RESIDUE   79V     36
CONECT      C19    4 C14  O20  H1   H2
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  C13  N15  H3
CONECT      C14    4 C19  C13  N15  H4
CONECT      C10    3 C11  C13  C09
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C07  H6
CONECT      C13    4 C16  C14  C10  H7
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  F21
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H11
CONECT      C07    3 C12  C05  C08
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C10  C08  H13
CONECT      N15    3 C16  C14  H14
CONECT      N18    1 C17
CONECT      O20    2 C19  H16
CONECT      F21    1 C04
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 N15
CONECT      H16    1 O20
END   
HET    79V             36
HETSYN     79V BRD4592
HETNAM     79V (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxy
HETNAM   2 79V methyl)azetidine-2-carbonitrile
FORMUL      79V    C17 H15 F1 N2 O1

RESIDUE   79W     26
CONECT      OAH    1 CAG
CONECT      CAG    3 OAH  CAE  HAG
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAD  CAB  CAI
CONECT      CAI    4 CAC  CAJ  SAM  HAI
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    3 CAJ  OAP  CAL
CONECT      OAP    1 CAK
CONECT      CAL    4 CAK  SAM HAL1 HAL2
CONECT      SAM    4 CAI  CAL  OAO  OAN
CONECT      OAO    1 SAM
CONECT      OAN    1 SAM
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 CAG
END   
HET    79W             26
HETNAM     79W 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZAL
HETNAM   2 79W DEHYDE
FORMUL      79W    C11 H10 O4 S1

RESIDUE   79X     35
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C3   C8   C10
CONECT      O1     2 C6   HO1
CONECT      C2     3 C1   C3   C7
CONECT      O2     1 C10
CONECT      C3     3 N1   C2   C4
CONECT      O3     2 C14  C21
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C15  C23
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   O1   C5
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 N1   C7   C12
CONECT      C10    3 N1   O2   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C8   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 O4   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 O3   H21 H21A H21B
CONECT      C23    4 O4   H23 H23A H23B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    79X             35
HETNAM     79X 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
FORMUL      79X    C17 H13 N1 O4

RESIDUE   79Y     48
CONECT      C6     4 C7   N5   H1   H2
CONECT      C7     4 C6   O8   H3   H4
CONECT      C13    3 C12  S14  H5
CONECT      C15    3 C17  S14  N16
CONECT      C17    3 C15  C22  C18
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  N23
CONECT      C24    3 C26  N23  O25
CONECT      C26    3 C24  N27  N30
CONECT      C28    3 N27  C29  H8
CONECT      C1     4 S2   H9   H10  H11
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 C6   S2   C11
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C11  C12  H12
CONECT      C11    4 N5   C9   H13  H14
CONECT      C12    3 C13  C9   N16
CONECT      S14    2 C13  C15
CONECT      N16    2 C15  C12
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      N23    3 C22  C24  H17
CONECT      O25    1 C24
CONECT      N27    3 C26  C28  H18
CONECT      C29    3 C28  N30  H19
CONECT      N30    2 C26  C29
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N23
CONECT      H18    1 N27
CONECT      H19    1 C29
END   
HET    79Y             48
HETNAM     79Y N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thi
HETNAM   2 79Y azol-2-yl}phenyl)-1H-imidazole-2-carboxamide
FORMUL      79Y    C18 H19 N5 O4 S2

RESIDUE   79Z     54
CONECT      C1     4 C2   C3   H11  H21
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C1   C2   H13  H23
CONECT      C4     3 C5   C9   C17
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F28
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C2   C11  C13
CONECT      C11    3 C10  C12  N23
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C10  C14 H13A
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C12  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    3 C4   O16  C18
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22 HN21
CONECT      C22    4 N21 H122 H222 H322
CONECT      N23    3 C11  S24  C29
CONECT      S24    4 N23  O25  O26  C27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C27    4 S24 H127 H227 H327
CONECT      F28    1 C7
CONECT      C29    4 N23  C30 H129 H229
CONECT      C30    4 C29  O31 H130 H230
CONECT      O31    2 C30 HO31
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H2     1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H13A    1 C13
CONECT     HN21    1 N21
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H322    1 C22
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H129    1 C29
CONECT     H229    1 C29
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     HO31    1 O31
END   
HET    79Z             54
HETNAM     79Z 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(me
HETNAM   2 79Z thylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
FORMUL      79Z    C22 H23 F1 N2 O5 S1

RESIDUE   7A0     97
CONECT      C1     3 C4   C9   H1
CONECT      C2     3 C5   C10  H2
CONECT      C3     3 C6   C11  H3
CONECT      C4     3 C1   C12  H4
CONECT      C5     3 C2   C14  H5
CONECT      C6     3 C3   C16  H6
CONECT      C7     3 C9   C13  H7
CONECT      C8     3 C11  N30  H8
CONECT      C9     3 C1   C7   C14
CONECT      C10    3 C2   C15  C17
CONECT      C11    3 C3   C8   C25
CONECT      C12    3 C4   C13  N32
CONECT      C13    3 C7   C12  F39
CONECT      C14    3 C5   C9   N29
CONECT      C15    3 C10  N29  N33
CONECT      C16    3 C6   N30  N31
CONECT      C17    3 C10  N34  O37
CONECT      C18    3 N32  N35  O38
CONECT      C19    4 C20  C21  H9   H10
CONECT      C20    4 C19  C22  H11  H12
CONECT      C21    4 C19  C23  H13  H14
CONECT      C22    4 C20  N36  H15  H16
CONECT      C23    4 C21  N36  H17  H18
CONECT      C33    4 C32  C34  O33  H19
CONECT      C32    4 C33  C31  O32  H20
CONECT      C34    4 C33  C35  O34  H21
CONECT      C31    4 C32  N30  O34  H22
CONECT      C24    4 C26  H23  H24  H25
CONECT      C25    4 C11  N35  H26  H27
CONECT      C35    4 C34  O35  H28  H29
CONECT      C26    4 C24  N33  H30  H31
CONECT      C27    4 C28  N34  H32  H33
CONECT      C28    4 C27  N36  H34  H35
CONECT      N29    2 C14  C15
CONECT      N30    3 C8   C16  C31
CONECT      N31    3 C16  H36  H37
CONECT      N32    3 C12  C18  H38
CONECT      N33    3 C15  C26  H39
CONECT      N34    3 C17  C27  H40
CONECT      N35    3 C18  C25  H41
CONECT      N36    3 C22  C23  C28
CONECT      O1P    2 P    H43
CONECT      O2P    2 P    H44
CONECT      O37    1 C17
CONECT      O38    1 C18
CONECT      O3P    1 P
CONECT      O34    2 C34  C31
CONECT      O33    2 C33  H45
CONECT      O32    2 C32  H46
CONECT      O35    2 C35  P
CONECT      F39    1 C13
CONECT      P      4 O1P  O2P  O3P  O35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 C31
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 N31
CONECT      H37    1 N31
CONECT      H38    1 N32
CONECT      H39    1 N33
CONECT      H40    1 N34
CONECT      H41    1 N35
xxCONECT      H43    1 O1P
xxCONECT      H44    1 O2P
CONECT      H45    1 O33
CONECT      H46    1 O32
END   
HET    7A0             97
HETNAM     7A0 [(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-5-[[[4-[6-(ethyl
HETNAM   2 7A0 amino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-
HETNAM   3 7A0 2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-
HETNAM   4 7A0 1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen ph
HETNAM   5 7A0 osphate
FORMUL      7A0    C33 H45 F1 N8 O9 P1 1+

RESIDUE   7A1     74
CONECT      C21    3 C20  C16  H1
CONECT      C6     3 C1   C5   H2
CONECT      C29    3 C30  C28  H3
CONECT      C20    3 C21  C19  H4
CONECT      C1     3 C6   C2   H5
CONECT      C30    3 C29  C31  H6
CONECT      C17    3 C16  C18  H7
CONECT      C33    3 C28  N32  H8
CONECT      C16    3 C21  C17  C2
CONECT      C5     3 C6   C4   C7
CONECT      C28    3 C29  C33  C27
CONECT      C19    3 C20  C18  N22
CONECT      C18    3 C17  C19  F23
CONECT      C2     3 C1   C16  N3
CONECT      C31    3 C30  N32  N34
CONECT      C4     3 C5   N3   N13
CONECT      C7     3 C5   N8   O9
CONECT      C24    3 N22  N25  O26
CONECT      C37    4 C36  C38  H9   H10
CONECT      C36    4 C37  C35  H11  H12
CONECT      C38    4 C37  C39  H13  H14
CONECT      C35    4 C36  N12  H15  H16
CONECT      C39    4 C38  N12  H17  H18
CONECT      C15    4 C14  H19  H20  H21
CONECT      C27    4 C28  N25  H22  H23
CONECT      C14    4 C15  N13  H24  H25
CONECT      C10    4 C11  N8   H26  H27
CONECT      C11    4 C10  N12  H28  H29
CONECT      N32    2 C33  C31
CONECT      N3     2 C2   C4
CONECT      N34    3 C31  H30  H31
CONECT      N22    3 C19  C24  H32
CONECT      N13    3 C4   C14  H33
CONECT      N8     3 C7   C10  H34
CONECT      N25    3 C24  C27  H35
CONECT      N12    3 C35  C39  C11
CONECT      O9     1 C7
CONECT      O26    1 C24
CONECT      F23    1 C18
CONECT      H1     1 C21
CONECT      H2     1 C6
CONECT      H3     1 C29
CONECT      H4     1 C20
CONECT      H5     1 C1
CONECT      H6     1 C30
CONECT      H7     1 C17
CONECT      H8     1 C33
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C39
CONECT      H18    1 C39
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C10
CONECT      H27    1 C10
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 N34
CONECT      H31    1 N34
CONECT      H32    1 N22
CONECT      H33    1 N13
CONECT      H34    1 N8
CONECT      H35    1 N25
END   
HET    7A1             74
HETNAM     7A1 6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-flu
HETNAM   2 7A1 oranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-yleth
HETNAM   3 7A1 yl)pyridine-3-carboxamide
FORMUL      7A1    C28 H35 F1 N8 O2

RESIDUE   7A2     22
CONECT      C      3 O    C1   O1
CONECT      O      1 C
CONECT      C1     4 C    C2   H2   H3
CONECT      C2     4 C1   C3   C4   O2
CONECT      C3     3 C2   O3   O4
CONECT      C4     4 C2   C5   O5   H
CONECT      C5     3 C4   O6   O7
CONECT      O1     2 C    H1
CONECT      O2     2 C2   H4
CONECT      O3     2 C3   H5
CONECT      O4     1 C3
CONECT      O5     2 C4   H6
CONECT      O6     2 C5   H7
CONECT      O7     1 C5
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H      1 C4
CONECT      H1     1 O1
CONECT      H4     1 O2
CONECT      H5     1 O3
CONECT      H6     1 O5
CONECT      H7     1 O6
END   
HET    7A2             22
HETNAM     7A2 3-C-carboxy-2-deoxy-L-threo-pentaric acid
FORMUL      7A2    C6 H8 O8

RESIDUE   7A3     22
CONECT      O2     2 C2   H3
CONECT      O3     2 C3   H4
CONECT      C1     4 C2   C    H1   H2
CONECT      O1     1 C
CONECT      C2     4 O2   C1   C3   C4
CONECT      C5     3 C4   O6   O7
CONECT      C3     3 O3   C2   O4
CONECT      C4     4 C2   C5   O5   H5
CONECT      C      3 C1   O1   O
CONECT      O      2 C    H7
CONECT      O4     1 C3
CONECT      O5     2 C4   H6
CONECT      O6     1 C5
CONECT      O7     2 C5   H8
CONECT      H3     1 O2
CONECT      H4     1 O3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C4
CONECT      H7     1 O
CONECT      H6     1 O5
CONECT      H8     1 O7
END   
HET    7A3             22
HETNAM     7A3 3-C-carboxy-2-deoxy-D-erythro-pentaric acid
FORMUL      7A3    C6 H8 O8

RESIDUE   7A4     46
CONECT      C11    3 C14  C10  C12
CONECT      C13    3 C08  C12  H1
CONECT      C16    4 C14  H2   H3   H4
CONECT      C15    4 C14  H5   H6   H7
CONECT      C14    4 C11  C16  C15  H8
CONECT      C19    3 C20  C18  F21
CONECT      C22    4 C23  C03  H9   H10
CONECT      C23    3 C22  O24  O25
CONECT      C20    3 C19  C04  H11
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    3 C01  C03  C06
CONECT      C03    3 C22  C02  C04
CONECT      C04    3 C20  C03  C05
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C02  C05  C07
CONECT      C07    3 C06  C08  H15
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C08  C10  H16
CONECT      C10    3 C11  C09  H17
CONECT      C12    3 C11  C13  H18
CONECT      C17    3 C05  C18  H19
CONECT      C18    3 C19  C17  H20
CONECT      O24    2 C23  H21
CONECT      O25    1 C23
CONECT      F21    1 C19
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C20
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C07
CONECT      H16    1 C09
CONECT      H17    1 C10
CONECT      H18    1 C12
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 O24
END   
HET    7A4             46
HETNAM     7A4 [(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methy
HETNAM   2 7A4 lidene}-1H-inden-3-yl]acetic acid
FORMUL      7A4    C22 H21 F1 O2

RESIDUE   7A5     53
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   N12
CONECT      N3     2 C2   C7
CONECT      C4     3 C1   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C11
CONECT      C7     3 N3   N6   N8
CONECT      N8     3 C7   C9   C23
CONECT      C9     4 N8   C10  C13  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      N12    3 C2   C17  C21
CONECT      C13    4 C9   F14  F15  F16
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      C17    4 N12  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 N12  C20  C22  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 N8   C24 H231 H232
CONECT      C24    3 C23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  C28  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      H1     1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    7A5             53
HETNAM     7A5 (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxob
HETNAM   2 7A5 utyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimid
HETNAM   3 7A5 o[1,2-a]pyrimidin-4-one
FORMUL      7A5    C18 H25 F3 N4 O3

RESIDUE   7A6     43
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C4'  C2'  H2
CONECT      C4'    4 C3'  C5'  N4'  H3
CONECT      C5'    4 C4'  S5'  H4   H5
CONECT      S5'    2 C5'  CS
CONECT      CS     4 S5'  C1   H6   H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 C2'  N4'  C9   H10
CONECT      N4'    3 C4'  C1'  H11
CONECT      C9     3 C1'  C4   C8
CONECT      C4     3 C9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C5   C8   H13
CONECT      C8     3 C9   N7   H14
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H15
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H16  H17
CONECT      C1     4 CS   C3   H18  H19
CONECT      C3     4 C1   H20  H21  H22
CONECT      H1     1 O3'
CONECT      H2     1 C3'
CONECT      H3     1 C4'
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 CS
CONECT      H7     1 CS
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 N4'
CONECT      H13    1 N7
CONECT      H14    1 C8
CONECT      H15    1 C2
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C3
END   
HET    7A6             43
HETNAM     7A6 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y
HETNAM   2 7A6 l)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
FORMUL      7A6    C14 H21 N5 O2 S1

RESIDUE   7A7     41
CONECT      C4     3 C5   N3   CAH
CONECT      C5     3 C4   C6   CAZ
CONECT      C6     3 C5   N1   NAN
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAD    1 CAT
CONECT      CAT    3 FAD  CAJ  CAU
CONECT      CAJ    3 CAT  CAS  H1
CONECT      CAS    3 CAJ  OAP  CAF
CONECT      OAP    2 CAS  CAB
CONECT      CAB    4 OAP  H2   H3   H4
CONECT      CAF    3 CAS  CAG  H5
CONECT      CAG    3 CAF  CAU  H6
CONECT      CAU    3 CAT  CAG  NAN
CONECT      NAN    3 C6   CAU  H7
CONECT      C2     3 N1   N3   H8
CONECT      CAH    3 C4   CAI  H9
CONECT      CAI    3 CAH  CAY  H10
CONECT      CAY    3 CAI  NAM  CAZ
CONECT      NAM    2 CAY  CAW
CONECT      CAZ    3 C5   CAY  SAQ
CONECT      SAQ    2 CAZ  CAW
CONECT      CAW    3 NAM  SAQ  CAR
CONECT      CAR    3 CAW  NAC  OAO
CONECT      NAC    2 CAR  H12
CONECT      OAO    2 CAR  CAA
CONECT      CAA    4 OAO  H15  H16  H17
CONECT      H1     1 CAJ
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 NAN
CONECT      H8     1 C2
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H12    1 NAC
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
END   
HET    7A7             41
HETNAM     7A7 methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thi
HETNAM   2 7A7 azolo[5,4-f]quinazoline-2-carboximidate
FORMUL      7A7    C18 H14 F1 N5 O2 S1

RESIDUE   7A8     27
CONECT      C5     4 C6   C10  H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9   N12  H10
CONECT      N12    3 C10  C14  C15
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
CONECT      C15    4 N12 H151 H152 H153
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    7A8             27
HETSYN     7A8 (4R)-7AZA-7,8-DIHYDROLIMONENE
HETNAM     7A8 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE
FORMUL      7A8    C9 H17 N1

RESIDUE   7A9     46
CONECT      C22    4 C21  N17  H1   H2
CONECT      C13    3 C08  C12  H3
CONECT      C21    4 C22  C20  H4   H5
CONECT      C14    4 C10  C01  H6   H7
CONECT      C11    3 C12  C10  H8
CONECT      C16    4 C15  N17  H9   H10
CONECT      C20    4 C21  C19  C15  H11
CONECT      C19    4 C20  C18  H12  H13
CONECT      O07    1 C06
CONECT      C06    3 O07  N05  C08
CONECT      N05    3 C06  C15  C04
CONECT      C15    4 C16  C20  N05  H14
CONECT      C18    4 C19  N17  H15  H16
CONECT      N17    3 C22  C16  C18
CONECT      C04    4 N05  C03  H18  H19
CONECT      C08    3 C13  C06  C09
CONECT      C12    3 C13  C11  H20
CONECT      C10    3 C14  C11  C09
CONECT      C01    4 C14  C02  H21  H22
CONECT      C09    3 C08  C10  C03
CONECT      C03    4 C04  C09  C02  H23
CONECT      C02    4 C01  C03  H24  H25
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C12
CONECT      H21    1 C01
CONECT      H22    1 C01
CONECT      H23    1 C03
CONECT      H24    1 C02
CONECT      H25    1 C02
END   
HET    7A9             46
HETNAM     7A9 palonosetron
FORMUL      7A9    C19 H24 N2 O1

RESIDUE   7AA     37
CONECT      C4     3 C5   N3   CAH
CONECT      C5     3 C4   C6   CAY
CONECT      C6     3 C5   N1   NAN
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CL1    1 CAS
CONECT      CAS    3 CL1  CAJ  CAT
CONECT      CAJ    3 CAS  CAR  H1
CONECT      CAR    3 CAJ  CL2  CAF
CONECT      CL2    1 CAR
CONECT      CAF    3 CAR  CAG  H2
CONECT      CAG    3 CAF  CAT  H3
CONECT      CAT    3 CAS  CAG  NAN
CONECT      NAN    3 C6   CAT  H4
CONECT      C2     3 N1   N3   H5
CONECT      CAH    3 C4   CAI  H6
CONECT      CAI    3 CAH  CAX  H7
CONECT      CAX    3 CAI  NAM  CAY
CONECT      NAM    2 CAX  CAV
CONECT      CAY    3 C5   CAX  SAP
CONECT      SAP    2 CAY  CAV
CONECT      CAV    3 NAM  SAP  CAQ
CONECT      CAQ    3 CAV  NAB  OAO
CONECT      NAB    2 CAQ  H9
CONECT      OAO    2 CAQ  CAA
CONECT      CAA    4 OAO  H12  H13  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAN
CONECT      H5     1 C2
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H9     1 NAB
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
END   
HET    7AA             37
HETNAM     7AA methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-
HETNAM   2 7AA f]quinazoline-2-carboximidate
FORMUL      7AA    C17 H11 Cl2 N5 O1 S1

RESIDUE   7AB     50
CONECT      C      4 C10  C20  H1   H16
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H17
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C    C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  H15  O1
CONECT      C16    4 C1   H18  H19  H20
CONECT      C17    4 C1   H21  H22  H23
CONECT      C18    4 C5   H24  H25  H26
CONECT      C19    4 C9   H27  H28  H29
CONECT      C20    4 C    C13  H30  H7
CONECT      H1     1 C
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H15    1 C15
CONECT      O1     1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H16    1 C
CONECT      H17    1 C4
CONECT      H7     1 C20
END   
HET    7AB             50
HETNAM     7AB (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl
HETNAM   2 7AB )but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyd
HETNAM   3 7AB e
FORMUL      7AB    C21 H28 O1

RESIDUE   7AC     34
CONECT      C5     3 C6   C21  N4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     2 C7   N9
CONECT      C10    3 C7   C11  C18
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C21    3 C5   N2   C18
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C21  C1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C5   C3
CONECT      N9     1 C8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C11 CL17
CONECT     CL17    1 C16
CONECT      C18    3 C10  C21  C19
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19 HN20 HN2A
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
END   
HET    7AC             34
HETNAM     7AC 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimid
HETNAM   2 7AC azole-5-carbonitrile
FORMUL      7AC    C16 H13 Cl1 N4

RESIDUE   7AD     46
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  C10
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N1
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N1     3 C9  HN11 HN12
CONECT      C10    3 C4   O1   N2
CONECT      O1     1 C10
CONECT      N2     3 C10  C15  HN2
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N3  H171 H172
CONECT      N3     3 C17  C18  C19
CONECT      C18    4 N3  H181 H182 H183
CONECT      C19    4 N3  H191 H192 H193
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    7AD             46
HETNAM     7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMI
HETNAM   2 7AD DE
FORMUL      7AD    C19 H22 N4 O1

RESIDUE   7AE     61
CONECT      C6     4 C7   N5   H1   H2
CONECT      C7     4 C6   O8   H3   H4
CONECT      C13    3 C12  S14  H5
CONECT      C15    3 C17  S14  N16
CONECT      C17    3 C15  C22  C18
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  N23
CONECT      C24    3 C26  N23  O25
CONECT      C26    3 C24  N27  N30
CONECT      C28    3 N27  C29  H8
CONECT      C1     4 S2   H9   H10  H11
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 C6   S2   C11
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C11  C12  H12
CONECT      C11    4 N5   C9   H13  H14
CONECT      C12    3 C13  C9   N16
CONECT      S14    2 C13  C15
CONECT      N16    2 C15  C12
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C20  C18  N32
CONECT      N23    3 C22  C24  H16
CONECT      O25    1 C24
CONECT      N27    3 C26  C28  H17
CONECT      C29    3 C28  N30  H18
CONECT      N30    2 C26  C29
CONECT      N32    3 C19  C33  C37
CONECT      C33    4 N32  C34  H20  H21
CONECT      C34    4 C33  O35  H22  H23
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37  H24  H25
CONECT      C37    4 N32  C36  H26  H27
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C18
CONECT      H16    1 N23
CONECT      H17    1 N27
CONECT      H18    1 C29
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C37
END   
HET    7AE             61
HETNAM     7AE N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thi
HETNAM   2 7AE azol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-car
HETNAM   3 7AE boxamide
FORMUL      7AE    C22 H26 N6 O5 S2

RESIDUE   7AF     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C6   O8   H4   H5
CONECT      C9     3 N11  O10  O8
CONECT      C12    4 P13  N11  H6   H7
CONECT      C19    4 C20  C21  C18  H8
CONECT      C20    4 C19  H9   H10  H11
CONECT      C21    4 C19  H12  H13  H14
CONECT      C22    3 C17  O23  N24
CONECT      O15    1 P13
CONECT      P13    4 C12  O15  N16  O14
CONECT      C6     3 C1   C7   C5
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C6   C4   H16
CONECT      N16    3 P13  C17  H17
CONECT      C17    4 C22  N16  C18  H18
CONECT      C18    4 C19  C17  H19  H20
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H21
CONECT      O14    2 P13  H22
CONECT      N11    3 C9   C12  H23
CONECT      O10    1 C9
CONECT      O8     2 C7   C9
CONECT      C25    4 N24  C26  H24  H25
CONECT      C26    4 C25  C27  C28  H26
CONECT      C27    4 C26  H27  H28  H29
CONECT      C28    4 C26  C30  C29  H30
CONECT      C30    4 C28  H31  H32  H33
CONECT      C29    4 C28  H34  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 N16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 N24
xxCONECT      H22    1 O14
CONECT      H23    1 N11
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C29
END   
HET    7AF             66
HETNAM     7AF ~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-me
HETNAM   2 7AF thyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbony
HETNAM   3 7AF laminomethyl)phosphonamidic acid
FORMUL      7AF    C21 H36 N3 O5 P1

RESIDUE   7AG     61
CONECT      CAY    3 CAZ  CAX  H1
CONECT      CAZ    3 CAY  CBG  H2
CONECT      CBG    3 CAZ  CBF  H3
CONECT      CBF    3 CBG  CBE  H4
CONECT      CBE    3 CBF  CAX  H5
CONECT      CAX    3 CAY  CBE  CAW
CONECT      CAW    4 CAX  CAE  CAV  H6
CONECT      CAE    4 CAW  H7   H8   H9
CONECT      CAV    4 CAW  NAU  H10  H11
CONECT      NAU    3 CAV  CAT  NAD
CONECT      CAT    3 NAU  CAS  H12
CONECT      NAD    2 NAU  NAC
CONECT      NAC    2 NAD  CAS
CONECT      CAS    3 CAT  NAC  CAR
CONECT      CAR    4 CAS  NAQ  H13  H14
CONECT      NAQ    3 CAR  CAP  H15
CONECT      CAP    3 NAQ  OAB  CAO
CONECT      OAB    1 CAP
CONECT      CAO    4 CAP  CAN  H16  H17
CONECT      CAN    4 CAO  CAM  H18  H19
CONECT      CAM    4 CAN  CAL  H20  H21
CONECT      CAL    3 CAM  OBD  NAK
CONECT      OBD    1 CAL
CONECT      NAK    3 CAL  CAJ  H22
CONECT      CAJ    3 NAK  CAI  CBC
CONECT      CAI    3 CAJ  CAH  H23
CONECT      CBC    3 CAJ  CBB  H24
CONECT      CBB    3 CBC  CBA  H25
CONECT      CBA    3 CBB  CAH  H26
CONECT      CAH    3 CAI  CBA  CAG
CONECT      CAG    3 CAH  OAF  NAA
CONECT      OAF    1 CAG
CONECT      NAA    3 CAG  H27  H28
CONECT      H1     1 CAY
CONECT      H2     1 CAZ
CONECT      H3     1 CBG
CONECT      H4     1 CBF
CONECT      H5     1 CBE
CONECT      H6     1 CAW
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAT
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 NAQ
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 NAK
CONECT      H23    1 CAI
CONECT      H24    1 CBC
CONECT      H25    1 CBB
CONECT      H26    1 CBA
CONECT      H27    1 NAA
CONECT      H28    1 NAA
END   
HET    7AG             61
HETNAM     7AG ~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-pheny
HETNAM   2 7AG lpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide
FORMUL      7AG    C24 H28 N6 O3

RESIDUE   7AH     48
CONECT      O      1 C5
CONECT      C5     3 O    C4   N
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     3 C4   C2   C19
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    H1
CONECT      C19    3 C3   C20  H19
CONECT      C20    3 C19  C    H20
CONECT      C      3 C1   C20  F
CONECT      F      1 C
CONECT      N      3 C5   C6   H
CONECT      C6     3 N    C18  C7
CONECT      C18    3 C6   C17  H18
CONECT      C17    3 C18  C9   C11
CONECT      C9     3 C17  C8   N1
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C11    3 C17  C10  C12
CONECT      C10    3 C11  N1   H10
CONECT      N1     3 C9   C10  HA
CONECT      C12    4 C11  C16  C13  H12
CONECT      C16    4 C12  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C14  HB
CONECT      C14    4 N2   C13 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H      1 N
CONECT      H2     1 C2
CONECT      H19    1 C19
CONECT      H1     1 C1
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HB     1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    7AH             48
HETNAM     7AH 2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)et
HETNAM   2 7AH hanamide
FORMUL      7AH    C21 H22 F1 N3 O1

RESIDUE   7AI     80
CONECT      C10    3 C09  C11  O03
CONECT      C13    3 C01  C11  H1
CONECT      C15    4 C02  C03  H2   H3
CONECT      C17    4 N02  C18  H4   H5
CONECT      C20    4 C19  F01  F02  F03
CONECT      C21    3 C22  C26  N01
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 O02  C23  C25
CONECT      C26    3 C21  C25  H7
CONECT      C28    3 C16  C29  C33
CONECT      C01    3 C13  C12  C27
CONECT      C02    4 C15  N02  H8   H9
CONECT      N01    3 C21  S01  C19
CONECT      C03    4 C15  C18  H10  H11
CONECT      C04    4 C07  O01  C27  H12
CONECT      C05    4 N02  C14  H13  H14
CONECT      S01    4 N01  C08  O05  O04
CONECT      C06    4 C08  O01  C16  H15
CONECT      C07    4 C04  C08  H16  H17
CONECT      C08    4 S01  C06  C07  H18
CONECT      C09    3 C10  C12  H19
CONECT      C11    3 C10  C13  H20
CONECT      C12    3 C01  C09  H21
CONECT      O01    2 C04  C06
CONECT      N02    3 C17  C02  C05
CONECT      C14    4 C05  O02  H23  H24
CONECT      O02    2 C24  C14
CONECT      C16    3 C28  C06  C27
CONECT      C18    4 C17  C03  H26  H27
CONECT      C19    4 C20  N01  H28  H29
CONECT      O03    2 C10  H30
CONECT      O05    1 S01
CONECT      C23    3 C22  C24  H31
CONECT      C25    3 C24  C26  H32
CONECT      C27    3 C01  C04  C16
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C29  C31  H35
CONECT      C31    3 C30  C32  O06
CONECT      C32    3 C31  C33  H36
CONECT      C33    3 C28  C32  H37
CONECT      O06    2 C31  H38
CONECT      F01    1 C20
CONECT      F02    1 C20
CONECT      F03    1 C20
CONECT      O04    1 S01
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 O03
CONECT      H31    1 C23
CONECT      H32    1 C25
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 O06
END   
HET    7AI             80
HETNAM     7AI (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-
HETNAM   2 7AI 1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyc
HETNAM   3 7AI lo[2.2.1]hept-5-ene-2-sulfonamide
FORMUL      7AI    C33 H35 F3 N2 O6 S1

RESIDUE   7AJ     60
CONECT      CBA    4 CBB  NAZ  H1   H2
CONECT      CBB    4 CBA  NBC  H3   H4
CONECT      NBC    3 CBB  CBF  CBD
CONECT      CBF    4 NBC  H6   H7   H8
CONECT      CBD    4 NBC  CBE  H9   H10
CONECT      CBE    4 CBD  NAZ  H11  H12
CONECT      NAZ    3 CBA  CBE  CAY
CONECT      CAY    4 NAZ  CAX  H14  H15
CONECT      CAX    4 CAY  NAM  H16  H17
CONECT      NAM    3 CAX  CAL  CAO
CONECT      CAL    3 NAM  CAK  H18
CONECT      CAO    3 NAM  CAP  CAN
CONECT      CAP    3 CAO  CAQ  H19
CONECT      CAQ    3 CAP  OAU  CAR
CONECT      OAU    2 CAQ  CAV
CONECT      CAV    4 OAU  H20  H21  H22
CONECT      CAR    3 CAQ  OAT  CAS
CONECT      OAT    2 CAR  CAW
CONECT      CAW    4 OAT  H23  H24  H25
CONECT      CAS    3 CAR  CAN  H26
CONECT      CAN    3 CAO  CAS  CAK
CONECT      CAK    3 CAL  CAN  CAH
CONECT      CAH    3 CAK  CAI  NAG
CONECT      CAI    3 CAH  CAE  H27
CONECT      CAE    3 CAI  CAD  CAF
CONECT      CAD    3 CAE  CLJ  CAA
CONECT      CLJ    1 CAD
CONECT      CAA    3 CAD  CAB  H28
CONECT      CAB    3 CAA  NAC  H29
CONECT      NAC    2 CAB  CAF
CONECT      CAF    3 CAE  NAC  NAG
CONECT      NAG    3 CAH  CAF  H30
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CBB
CONECT      H4     1 CBB
CONECT      H6     1 CBF
CONECT      H7     1 CBF
CONECT      H8     1 CBF
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CBE
CONECT      H12    1 CBE
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAL
CONECT      H19    1 CAP
CONECT      H20    1 CAV
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CAW
CONECT      H24    1 CAW
CONECT      H25    1 CAW
CONECT      H26    1 CAS
CONECT      H27    1 CAI
CONECT      H28    1 CAA
CONECT      H29    1 CAB
CONECT      H30    1 NAG
END   
HET    7AJ             60
HETNAM     7AJ 4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)
HETNAM   2 7AJ ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
FORMUL      7AJ    C24 H28 Cl1 N5 O2

RESIDUE   7AK     97
CONECT      C4     4 C5   C3   C26  H4
CONECT      C14    3 C13  C29  C15
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H62  H61
CONECT      C11    4 C10  C12  O11  H11
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C11  C9   C27  H10
CONECT      C12    4 C11  C13  C28  H12
CONECT      C13    3 C14  C12  H1
CONECT      C3     4 C4   O3   C2   H3
CONECT      C26    4 C4  H262 H261 H263
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C25  C1   H2
CONECT      C25    4 C2  H252 H251 H253
CONECT      C1     3 C2   O1   O5
CONECT      O1     1 C1
CONECT      O5     2 C5   C1
CONECT      O7     2 C7   HO7
CONECT      C27    4 C10 H272 H273 H271
CONECT      O11    2 C11 HO11
CONECT      C28    4 C12 H282 H281 H283
CONECT      C29    4 C14 H293 H291 H292
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C30  C17  H16
CONECT      C30    4 C16 H302 H303 H301
CONECT      C17    4 C16  O17  C18  H17
CONECT      O17    2 C17 HO17
CONECT      C18    4 C17  C31  C19  H18
CONECT      C31    4 C18 H313 H311 H312
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  C33
CONECT      C33    3 O19  O33  N33
CONECT      O33    1 C33
CONECT      N33    3 C33 H332 H331
CONECT      C20    4 C19  C32  C21  H20
CONECT      C32    4 C20 H333 H322 H321
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23 H242 H241
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H1     1 C13
CONECT      H3     1 C3
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT      HO7    1 O7
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     HO11    1 O11
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H293    1 C29
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT      H16    1 C16
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H19    1 C19
CONECT     H332    1 N33
CONECT     H331    1 N33
CONECT      H20    1 C20
CONECT     H333    1 C32
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
END   
HET    7AK             97
HETNAM     7AK (+)-Discodermolide
FORMUL      7AK    C33 H55 N1 O8

RESIDUE   7AL     56
CONECT      O1     2 C15  H1
CONECT      O2     1 C17
CONECT      O4     2 C8   H2
CONECT      C11    4 C3   H3   H4   H5
CONECT      C12    4 C3   H6   H7   H8
CONECT      C1     4 C2   C6   CL1  H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     4 C11  C12  C2   C4
CONECT      C4     4 C3   C5   C7   H12
CONECT      C5     4 C4   C6   C10  C13
CONECT      C6     4 C1   C5   H13  H14
CONECT      C7     4 C4   C8   H15  H16
CONECT      C8     4 O4   C7   C9   H17
CONECT      C9     3 C8   C10  C20
CONECT      C10    4 C5   C9   C14  H18
CONECT      C13    4 C5   H19  H20  H21
CONECT      C14    4 C10  C15  H22  H23
CONECT      C15    4 O1   C14  C16  H24
CONECT      C16    4 C15  C17  C19  H25
CONECT      CL1    1 C1
CONECT      C17    3 O2   C16  N1
CONECT      N1     3 C17  C18  H26
CONECT      C18    3 N1   C19  O3
CONECT      C19    4 C16  C18  H27  H28
CONECT      O3     1 C18
CONECT      C20    3 C9   H29  H30
CONECT      H1     1 O1
CONECT      H2     1 O4
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C10
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 N1
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
END   
HET    7AL             56
HETNAM     7AL Chlorolissoclimide
FORMUL      7AL    C20 H30 Cl1 N1 O4

RESIDUE   7AM     53
CONECT      CAP    3 CAQ  CAK  H1
CONECT      CAQ    3 CAP  CAR  H2
CONECT      CAR    3 CAQ  CAU  CAS
CONECT      CAU    4 CAR  H3   H4   H5
CONECT      CAS    3 CAR  CAT  H6
CONECT      CAT    3 CAS  CAK  H7
CONECT      CAK    3 CAP  CAT  CAD
CONECT      CAD    3 CAK  SAE  CAC
CONECT      SAE    2 CAD  C6
CONECT      CAC    3 CAD  C5   H8
CONECT      C5     3 CAC  C6   C4
CONECT      C6     3 SAE  C5   N1
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H9
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N
CONECT      N      3 C4   CA   H10
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      NAN    3 C    PBC  H12
CONECT      PBC    4 NAN  OBD  OBF  OBE
CONECT      OBD    1 PBC
CONECT      OBF    2 PBC  H13
CONECT      OBE    2 PBC  H14
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H17
CONECT      CE1    3 CD1  CZ   H18
CONECT      CZ     3 CE1  CE2  H19
CONECT      CE2    3 CZ   CD2  H20
CONECT      CD2    3 CG   CE2  H21
CONECT      H1     1 CAP
CONECT      H2     1 CAQ
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAU
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAC
CONECT      H9     1 C2
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 NAN
xxCONECT      H13    1 OBF
xxCONECT      H14    1 OBE
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CD1
CONECT      H18    1 CE1
CONECT      H19    1 CZ
CONECT      H20    1 CE2
CONECT      H21    1 CD2
END   
HET    7AM             53
HETNAM     7AM [[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-
HETNAM   2 7AM 4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid
FORMUL      7AM    C22 H21 N4 O4 P1 S1

RESIDUE   7AN     29
CONECT      C10    3 C08  C09  H1
CONECT      N      3 C05  C11  H2
CONECT      C      4 C11  H3   H4   H5
CONECT      O      1 C11
CONECT      C01    3 C02  C03  C06
CONECT      N01    3 C04  C06  H6
CONECT      C02    4 C01  C05  H7   H8
CONECT      C03    3 C01  C04  C07
CONECT      C04    3 N01  C03  C08
CONECT      C05    4 N    C02  H9   H10
CONECT      C06    3 C01  N01  H11
CONECT      C07    3 C03  C09  H12
CONECT      C08    3 C10  C04  H13
CONECT      C09    3 C10  C07  H14
CONECT      C11    3 N    C    O
CONECT      H1     1 C10
CONECT      H2     1 N
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 N01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C09
END   
HET    7AN             29
HETSYN     7AN N-acetyltryptamine
HETNAM     7AN ~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
FORMUL      7AN    C12 H14 N2 O1

RESIDUE   7AO    122
CONECT      C5     4 C4   C6   O5   H1
CONECT      C4     4 C5   C3   C26  H2
CONECT      C2     4 C1   C25  C3   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      N82    1 N81
CONECT      N81    2 N82  N8'
CONECT      N8'    2 N81  C8'
CONECT      C8'    3 N8'  C7'  C9'
CONECT      C7'    3 C8'  C6'  H7
CONECT      C9'    3 C8'  C40  H8
CONECT      C40    3 C9'  C41  H9
CONECT      C41    3 C40  C6'  H10
CONECT      C6'    3 C7'  C41  C5'
CONECT      C5'    3 C6'  O5'  N4'
CONECT      O5'    1 C5'
CONECT      N4'    3 C5'  C4'  H11
CONECT      C4'    4 N4'  C3'  H12  H13
CONECT      C3'    4 C4'  C2'  H14  H15
CONECT      C2'    4 C3'  N1'  H16  H17
CONECT      N1'    3 C2'  C1'  H18
CONECT      C1'    3 N1'  O1'  O19
CONECT      O1'    1 C1'
CONECT      O19    2 C1'  C19
CONECT      C19    4 O19  C20  C18  H19
CONECT      C20    4 C19  C32  C21  H20
CONECT      C32    4 C20  H21  H22  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  H27  H28
CONECT      C18    4 C19  C31  C17  H29
CONECT      C31    4 C18  H30  H31  H32
CONECT      C17    4 C18  O17  C16  H33
CONECT      O17    2 C17  H34
CONECT      C16    4 C17  C30  C15  H35
CONECT      C30    4 C16  H36  H37  H38
CONECT      C15    4 C16  C14  H39  H40
CONECT      C14    3 C15  C29  C13
CONECT      C29    4 C14  H41  H42  H43
CONECT      C13    3 C14  C12  H44
CONECT      C12    4 C13  C28  C11  H45
CONECT      C28    4 C12  H46  H47  H48
CONECT      C11    4 C12  O11  C10  H49
CONECT      O11    2 C11  H50
CONECT      C10    4 C11  C27  C9   H51
CONECT      C27    4 C10  H52  H53  H54
CONECT      C9     3 C10  C8   H55
CONECT      C8     3 C9   C7   H56
CONECT      C7     4 C6   C8   O7   H57
CONECT      O7     2 C7   H58
CONECT      O5     2 C5   C1
CONECT      C1     3 C2   O5   O1
CONECT      O1     1 C1
CONECT      C25    4 C2   H59  H60  H61
CONECT      C3     4 C4   C2   O3   H62
CONECT      O3     2 C3   H63
CONECT      C26    4 C4   H64  H65  H66
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H7     1 C7'
CONECT      H8     1 C9'
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 N4'
CONECT      H12    1 C4'
CONECT      H13    1 C4'
CONECT      H14    1 C3'
CONECT      H15    1 C3'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 N1'
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C18
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C17
CONECT      H34    1 O17
CONECT      H35    1 C16
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C29
CONECT      H44    1 C13
CONECT      H45    1 C12
CONECT      H46    1 C28
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H49    1 C11
CONECT      H50    1 O11
CONECT      H51    1 C10
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H55    1 C9
CONECT      H56    1 C8
CONECT      H57    1 C7
CONECT      H58    1 O7
CONECT      H59    1 C25
CONECT      H60    1 C25
CONECT      H61    1 C25
CONECT      H62    1 C3
CONECT      H63    1 O3
CONECT      H64    1 C26
CONECT      H65    1 C26
CONECT      H66    1 C26
END   
HET    7AO            122
HETNAM     7AO [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~
HETNAM   2 7AO {S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})
HETNAM   3 7AO -3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7
HETNAM   4 7AO ,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1
HETNAM   5 7AO ,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonyl
HETNAM   6 7AO amino]propyl]carbamate
FORMUL      7AO    C43 H65 N5 O9

RESIDUE   7AP     29
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN1  HN3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN2  HN4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C1'
CONECT      C7     3 C6   N8   H77
CONECT      N8     2 C8A  C7
CONECT      C1'    4 C6   O1'  C2' H1''
CONECT      O1'    2 C1'  HO2
CONECT      C2'    4 C1'  O2'  C3' H2''
CONECT      O2'    2 C2'  HO1
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      H77    1 C7
CONECT     H1''    1 C1'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO1    1 O2'
CONECT      HO2    1 O1'
CONECT      HN1    1 N2
CONECT      HN2    1 N4
CONECT      HN3    1 N2
CONECT      HN4    1 N4
END   
HET    7AP             29
HETSYN     7AP 4-AMINOBIOPTERIN
HETNAM     7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
FORMUL      7AP    C9 H12 N6 O2

RESIDUE   7AR     35
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C13  C04  C23
CONECT      C13    3 N12  C15  O14
CONECT      C15    3 C13  C21  C16
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C21  C18  CL2
CONECT      C21    3 C15  C20  H3
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H4
CONECT      C04    4 N12  C02  C05  H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C06  H11
CONECT      O14    1 C13
CONECT      C16    3 C15  C17  C23
CONECT      C18    3 C17  C20  CL1
CONECT      CL1    1 C18
CONECT      CL2    1 C20
CONECT      C23    3 N12  C16  O24
CONECT      O24    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 O03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C11
END   
HET    7AR             35
HETNAM     7AR (2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-
HETNAM   2 7AR 2-yl)-3-phenylpropanoic acid
FORMUL      7AR    C17 H11 Cl2 N1 O4

RESIDUE   7AS     65
CONECT      C17    3 C18  C16  H1
CONECT      C10    4 C11  C09  H2   H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  C22
CONECT      C12    3 C09  N13  H5
CONECT      C11    4 C10  C09  H6   H7
CONECT      C15    4 C16  N14  C32  H8
CONECT      C16    3 C17  C15  C21
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  C04  F36
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    4 C02  C05  H15  H16
CONECT      C05    4 C04  C06  N14  H17
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H18
CONECT      C09    4 C10  C12  C11  N08
CONECT      N13    2 C12  H19
CONECT      N14    3 C15  C05  H20
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C16  C20  H23
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  S28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      S28    4 C25  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28  H28  H29  H30
CONECT      C32    4 C15  F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      F36    1 C02
CONECT      H1     1 C17
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C18
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 N08
CONECT      H19    1 N13
CONECT      H20    1 N14
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
END   
HET    7AS             65
HETSYN     7AS covalently linked Odanacatib
HETNAM     7AS 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-
HETNAM   2 7AS 2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4
HETNAM   3 7AS -yl]ethyl }-L-leucinamide
FORMUL      7AS    C25 H29 F4 N3 O3 S1

RESIDUE   7AT     43
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H2   H3
CONECT      N9     3 C4   C1'  N8
CONECT      C1'    4 N9   C2'  O4'  H4
CONECT      C2'    4 C1'  C3'  O2'  H5
CONECT      C3'    4 C2'  O3'  C4'  H6
CONECT      O3'    2 C3'  H7
CONECT      C4'    4 C3'  O4'  C5'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H12
CONECT      N8     2 N9   C7
CONECT      C7     3 C5   N8   C24
CONECT      C24    3 C7   N28  C25
CONECT      N28    3 C24  N27  H13
CONECT      N27    2 N28  N26
CONECT      N26    2 N27  C25
CONECT      C25    3 C24  N26  H14
CONECT      O2'    2 C2'  H15
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
xxCONECT      H12    1 OP2
CONECT      H13    1 N28
CONECT      H14    1 C25
CONECT      H15    1 O2'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    7AT             43
HETSYN     7AT 7-triazolyl-8-aza-7-deazaadenosine
HETNAM     7AT 1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-tria
HETNAM   2 7AT zol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      7AT    C12 H15 N8 O7 P1

RESIDUE   7AU     56
CONECT      CAY    4 CAZ  NAX  H1   H2
CONECT      CAZ    4 CAY  NBA  H3   H4
CONECT      NBA    3 CAZ  CBB  H5
CONECT      CBB    4 NBA  CBC  H7   H8
CONECT      CBC    4 CBB  NAX  H9   H10
CONECT      NAX    3 CAY  CBC  CAU
CONECT      CAU    3 NAX  CAV  CAT
CONECT      CAV    3 CAU  CAW  H11
CONECT      CAW    3 CAV  CAR  H12
CONECT      CAT    3 CAU  CAS  H13
CONECT      CAS    3 CAT  CAR  H14
CONECT      CAR    3 CAW  CAS  CAH
CONECT      CAH    3 CAR  NAG  CAI
CONECT      NAG    3 CAH  CBD  CAF
CONECT      CBD    4 NAG  H15  H16  H17
CONECT      CAF    3 NAG  NAD  CAE
CONECT      NAD    2 CAF  CAC
CONECT      CAC    3 NAD  CAB  H18
CONECT      CAB    3 CAC  CAA  H19
CONECT      CAA    3 CAB  CL1  CAE
CONECT      CL1    1 CAA
CONECT      CAE    3 CAF  CAA  CAI
CONECT      CAI    3 CAH  CAE  CAJ
CONECT      CAJ    3 CAI  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H20
CONECT      CAL    3 CAK  CAM  H21
CONECT      CAO    3 CAJ  CAN  H22
CONECT      CAN    3 CAO  CAM  H23
CONECT      CAM    3 CAL  CAN  CAP
CONECT      CAP    4 CAM  OAQ  H24  H25
CONECT      OAQ    2 CAP  H26
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAZ
CONECT      H4     1 CAZ
CONECT      H5     1 NBA
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CAV
CONECT      H12    1 CAW
CONECT      H13    1 CAT
CONECT      H14    1 CAS
CONECT      H15    1 CBD
CONECT      H16    1 CBD
CONECT      H17    1 CBD
CONECT      H18    1 CAC
CONECT      H19    1 CAB
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 CAO
CONECT      H23    1 CAN
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 OAQ
END   
HET    7AU             56
HETNAM     7AU (4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-p
HETNAM   2 7AU yrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
FORMUL      7AU    C25 H25 Cl1 N4 O1

RESIDUE   7AV     55
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H2
CONECT      C12    3 C13  C17  C10
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C12  C16  O25
CONECT      C18    3 C2   C19  N22
CONECT      C19    3 C18  S20  H7
CONECT      C21    3 S20  N22  N23
CONECT      C24    4 N23  H8   H9   H10
CONECT      C26    4 C27  O25  H11  H12
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C28  C30  H14
CONECT      C30    3 C29  C31  CL3
CONECT      C4     3 C3   C6   H15
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   N7
CONECT      N7     3 C6   C8   C10
CONECT      C8     4 N7   C9   H16  H17
CONECT      C9     4 C5   C8   H18  H19
CONECT      C10    3 C12  N7   O11
CONECT      O11    1 C10
CONECT      S20    2 C19  C21
CONECT      N22    2 C18  C21
CONECT      N23    3 C21  C24  H20
CONECT      O25    2 C17  C26
CONECT      C31    3 C30  C32  H21
CONECT      C32    3 C27  C31  H22
CONECT      CL3    1 C30
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C4
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N23
CONECT      H21    1 C31
CONECT      H22    1 C32
END   
HET    7AV             55
HETNAM     7AV {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-
HETNAM   2 7AV 1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
FORMUL      7AV    C26 H22 Cl1 N3 O2 S1

RESIDUE   7AW     93
CONECT      O38    1 C37
CONECT      C37    3 O38  O39  N36
CONECT      O39    2 C37  C40
CONECT      C40    4 O39  C41  H1   H2
CONECT      C41    3 C40  S45  C42
CONECT      S45    2 C41  C44
CONECT      C44    3 S45  N43  H3
CONECT      N43    2 C44  C42
CONECT      C42    3 C41  N43  H4
CONECT      N36    3 C37  C04  H5
CONECT      C04    4 N36  C03  C05  H6
CONECT      C03    4 C04  C02  H7   H8
CONECT      C02    4 C03  C01  H9   H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C05    4 C04  C06  H14  H15
CONECT      C06    4 C05  C07  H16  H17
CONECT      C07    4 C06  C08  N15  H18
CONECT      C08    4 C07  C09  H19  H20
CONECT      C09    3 C08  C14  C10
CONECT      C14    3 C09  C13  H21
CONECT      C13    3 C14  C12  H22
CONECT      C12    3 C13  C11  H23
CONECT      C11    3 C12  C10  H24
CONECT      C10    3 C09  C11  H25
CONECT      N15    3 C07  C16  H26
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C33  N19  H27
CONECT      C33    4 C18  C35  C34  H28
CONECT      C35    4 C33  H29  H30  H31
CONECT      C34    4 C33  H32  H33  H34
CONECT      N19    3 C18  C20  H35
CONECT      C20    3 N19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C24
CONECT      C23    4 N22  H36  H37  H38
CONECT      C24    4 N22  C25  H39  H40
CONECT      C25    3 C24  N32  C26
CONECT      N32    2 C25  C28
CONECT      C28    3 N32  C29  S27
CONECT      C29    4 C28  C31  C30  H41
CONECT      C31    4 C29  H42  H43  H44
CONECT      C30    4 C29  H45  H46  H47
CONECT      S27    2 C28  C26
CONECT      C26    3 C25  S27  H48
CONECT      H1     1 C40
CONECT      H2     1 C40
CONECT      H3     1 C44
CONECT      H4     1 C42
CONECT      H5     1 N36
CONECT      H6     1 C04
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C11
CONECT      H25    1 C10
CONECT      H26    1 N15
CONECT      H27    1 C18
CONECT      H28    1 C33
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C35
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 N19
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C29
CONECT      H42    1 C31
CONECT      H43    1 C31
CONECT      H44    1 C31
CONECT      H45    1 C30
CONECT      H46    1 C30
CONECT      H47    1 C30
CONECT      H48    1 C26
END   
HET    7AW             93
HETNAM     7AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 7AW arbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmeth
HETNAM   3 7AW oxy)carbonyl]amino}octan-2-yl]-L-valinamide
FORMUL      7AW    C33 H48 N6 O4 S2

RESIDUE   7AX     47
CONECT      CAH    3 CAI  CAM  H1
CONECT      CAI    3 CAH  CAJ  CAY
CONECT      CAJ    3 CAI  CAK  CBB
CONECT      CAK    3 CAJ  CAL  H2
CONECT      CAL    3 CAK  CAM  O0A
CONECT      CAM    3 CAH  CAL  H3
CONECT      CAY    3 CAI  CAZ  H4
CONECT      CAZ    3 CAY  CBA  H5
CONECT      CBA    3 CAZ  CBB  CBC
CONECT      CBB    3 CAJ  CBA  H6
CONECT      CBC    2 CBA  NBD
CONECT      NBD    1 CBC
CONECT      C0P    3 C0O  N0H  H7
CONECT      C00    3 C01  C05  H8
CONECT      C0D    4 C0E  O0B  H9   H10
CONECT      C0E    4 C0D  N0H  H11  H12
CONECT      C0K    3 N0H  N0M  O0Q
CONECT      C0N    3 C0O  N0M  O0S
CONECT      C0O    3 C0P  C0N  H13
CONECT      N0H    3 C0P  C0E  C0K
CONECT      N0M    3 C0K  C0N  H14
CONECT      O0A    2 CAL  C04
CONECT      O0B    2 C0D  C05
CONECT      O0Q    1 C0K
CONECT      O0S    1 C0N
CONECT      C01    3 C00  C02  H15
CONECT      C02    3 C01  C03  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 O0A  C03  C05
CONECT      C05    3 C00  O0B  C04
CONECT      H1     1 CAH
CONECT      H2     1 CAK
CONECT      H3     1 CAM
CONECT      H4     1 CAY
CONECT      H5     1 CAZ
CONECT      H6     1 CBB
CONECT      H7     1 C0P
CONECT      H8     1 C00
CONECT      H9     1 C0D
CONECT      H10    1 C0D
CONECT      H11    1 C0E
CONECT      H12    1 C0E
CONECT      H13    1 C0O
CONECT      H14    1 N0M
CONECT      H15    1 C01
CONECT      H16    1 C02
CONECT      H17    1 C03
END   
HET    7AX             47
HETSYN     7AX JLJ649
HETNAM     7AX 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy
HETNAM   2 7AX )phenoxy)-2-naphthonitrile
FORMUL      7AX    C23 H17 N3 O4

RESIDUE   7AY     50
CONECT      CAH    3 CAI  CAM  CL1
CONECT      CAI    3 CAH  CAJ  CAY
CONECT      CAJ    3 CAI  CAK  CBB
CONECT      CAK    3 CAJ  CAL  C31
CONECT      CAL    3 CAK  CAM  O0A
CONECT      CAM    3 CAH  CAL  H1
CONECT      CAY    3 CAI  CAZ  H2
CONECT      CAZ    3 CAY  CBA  H3
CONECT      CBA    3 CAZ  CBB  CBC
CONECT      CBB    3 CAJ  CBA  H4
CONECT      CBC    2 CBA  NBD
CONECT      NBD    1 CBC
CONECT      C0P    3 C0O  N0H  H5
CONECT      C00    3 C01  C05  H6
CONECT      C0D    4 C0E  O0B  H7   H8
CONECT      C0E    4 C0D  N0H  H9   H10
CONECT      C0K    3 N0H  N0M  O0Q
CONECT      C0N    3 C0O  N0M  O0S
CONECT      C0O    3 C0P  C0N  H11
CONECT      N0H    3 C0P  C0E  C0K
CONECT      N0M    3 C0K  C0N  H12
CONECT      O0A    2 CAL  C04
CONECT      O0B    2 C0D  C05
CONECT      O0Q    1 C0K
CONECT      O0S    1 C0N
CONECT      C01    3 C00  C02  H13
CONECT      C02    3 C01  C03  H14
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 O0A  C03  C05
CONECT      C05    3 C00  O0B  C04
CONECT      C31    4 CAK  H16  H17  H18
CONECT      CL1    1 CAH
CONECT      H1     1 CAM
CONECT      H2     1 CAY
CONECT      H3     1 CAZ
CONECT      H4     1 CBB
CONECT      H5     1 C0P
CONECT      H6     1 C00
CONECT      H7     1 C0D
CONECT      H8     1 C0D
CONECT      H9     1 C0E
CONECT      H10    1 C0E
CONECT      H11    1 C0O
CONECT      H12    1 N0M
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C31
END   
HET    7AY             50
HETSYN     7AY JLJ651
HETNAM     7AY 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETNAM   2 7AY yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile
FORMUL      7AY    C24 H18 Cl1 N3 O4

RESIDUE   7AZ    114
CONECT      C39    4 C40  C5   H1   H2
CONECT      C40    3 C39  C43  C42
CONECT      C26    3 C23  C25  P55
CONECT      C27    3 C28  C23  C24
CONECT      C28    4 C27  C29  H3   H4
CONECT      C29    3 C28  C31  C32
CONECT      C30    3 C33  C34  H5
CONECT      C31    3 C29  C34  O47
CONECT      C32    3 C29  C33  H6
CONECT      C33    3 C30  C32  P53
CONECT      C34    3 C30  C31  C35
CONECT      C35    4 C34  C45  H7   H8
CONECT      O38    2 C18  H9
CONECT      C1     3 C3   C4   P49
CONECT      C2     3 C5   C6   O36
CONECT      C3     3 C1   C6   H10
CONECT      C4     3 C1   C5   H11
CONECT      C5     3 C39  C2   C4
CONECT      C6     3 C2   C3   C7
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     3 C7   C10  C11
CONECT      C9     3 C12  C13  H14
CONECT      C10    3 C8   C13  H15
CONECT      C11    3 C8   C12  O37
CONECT      C12    3 C9   C11  C14
CONECT      C13    3 C9   C10  P59
CONECT      C14    4 C12  C15  H16  H17
CONECT      C15    3 C14  C17  C18
CONECT      C16    3 C19  C20  H18
CONECT      C17    3 C15  C20  H19
CONECT      C18    3 O38  C15  C19
CONECT      C19    3 C16  C18  C21
CONECT      C20    3 C16  C17  P57
CONECT      C21    4 C19  C22  H20  H21
CONECT      C22    3 C21  C24  C25
CONECT      C23    3 C26  C27  H22
CONECT      C24    3 C27  C22  O46
CONECT      C25    3 C26  C22  H23
CONECT      O72    2 P51  H24
CONECT      P51    4 O72  O52  O63  C44
CONECT      O52    2 P51  H25
CONECT      O63    1 P51
CONECT      C44    3 P51  C43  C41
CONECT      C43    3 C40  C44  H26
CONECT      P49    4 C1   O62  O61  O50
CONECT      O62    2 P49  H27
CONECT      O61    1 P49
CONECT      O50    2 P49  H28
CONECT      C41    3 C44  C45  H29
CONECT      C45    3 C35  C41  C42
CONECT      C42    3 C40  C45  O48
CONECT      O48    2 C42  H30
CONECT      O47    2 C31  H31
CONECT      P53    4 C33  O65  O64  O54
CONECT      O65    1 P53
CONECT      O64    2 P53  H32
CONECT      O54    2 P53  H33
CONECT      O46    2 C24  H34
CONECT      P55    4 C26  O69  O68  O56
CONECT      O69    2 P55  H35
CONECT      O68    1 P55
CONECT      O56    2 P55  H36
CONECT      P57    4 C20  O67  O66  O58
CONECT      O67    2 P57  H37
CONECT      O66    1 P57
CONECT      O58    2 P57  H38
CONECT      P59    4 C13  O71  O70  O60
CONECT      O71    1 P59
CONECT      O70    2 P59  H39
CONECT      O60    2 P59  H40
CONECT      O37    2 C11  H41
CONECT      O36    2 C2   H42
CONECT      H1     1 C39
CONECT      H2     1 C39
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C30
CONECT      H6     1 C32
CONECT      H7     1 C35
CONECT      H8     1 C35
CONECT      H9     1 O38
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C25
xxCONECT      H24    1 O72
xxCONECT      H25    1 O52
CONECT      H26    1 C43
xxCONECT      H27    1 O62
xxCONECT      H28    1 O50
CONECT      H29    1 C41
CONECT      H30    1 O48
CONECT      H31    1 O47
xxCONECT      H32    1 O64
xxCONECT      H33    1 O54
CONECT      H34    1 O46
xxCONECT      H35    1 O69
xxCONECT      H36    1 O56
xxCONECT      H37    1 O67
xxCONECT      H38    1 O58
xxCONECT      H39    1 O70
xxCONECT      H40    1 O60
CONECT      H41    1 O37
CONECT      H42    1 O36
END   
HET    7AZ            114
HETNAM     7AZ phosphonato-calix[6]arene
FORMUL      7AZ    C42 H42 O24 P6

RESIDUE   7B0     29
CONECT      C2     3 C4   O3   O1
CONECT      O4     1 S1
CONECT      C8     4 C11  C5   H1   H2
CONECT      C11    4 C8   C14  H3   H4
CONECT      C14    4 C11  N17  H5   H6
CONECT      N17    3 C14  H7   H8
CONECT      C5     4 C8   C4   H10  H11
CONECT      C4     4 C2   C5   N1   H12
CONECT      O3     2 C2   H13
CONECT      O1     1 C2
CONECT      N1     3 C4   S1   H14
CONECT      S1     4 O4   N1   O2   N2
CONECT      O2     1 S1
CONECT      N2     3 S1   H15  H16
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 N17
CONECT      H8     1 N17
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 O3
CONECT      H14    1 N1
CONECT      H15    1 N2
CONECT      H16    1 N2
END   
HET    7B0             29
HETNAM     7B0 (2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid
FORMUL      7B0    C6 H15 N3 O4 S1

RESIDUE   7B1     33
CONECT      C20    3 C19  C21  H1
CONECT      C19    3 C20  C18  H2
CONECT      C21    3 C20  C22  H3
CONECT      C18    3 C19  C17  H4
CONECT      C22    3 C21  C17  H5
CONECT      C9     3 C10  C7   H6
CONECT      C10    3 C9   C11  H7
CONECT      C16    3 C6   C11  H8
CONECT      C17    3 C18  C22  C2
CONECT      C6     3 C16  C7   N5
CONECT      C7     3 C9   C6   O8
CONECT      C11    3 C10  C16  S12
CONECT      C2     3 C17  N3   O1
CONECT      C4     3 N5   N3   O8
CONECT      N14    3 S12  H9   H10
CONECT      N5     2 C6   C4
CONECT      N3     3 C2   C4   H11
CONECT      O8     2 C7   C4
CONECT      O1     1 C2
CONECT      O13    1 S12
CONECT      O15    1 S12
CONECT      S12    4 C11  N14  O13  O15
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C21
CONECT      H4     1 C18
CONECT      H5     1 C22
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C16
CONECT      H9     1 N14
CONECT      H10    1 N14
CONECT      H11    1 N3
END   
HET    7B1             33
HETNAM     7B1 N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
FORMUL      7B1    C14 H11 N3 O4 S1

RESIDUE   7B2     67
CONECT      N      2 N1   C5
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C3
CONECT      CL     1 C18
CONECT      N2     3 C10  N4   C9
CONECT      C18    3 CL   C17  N4
CONECT      C17    3 C18  C15  C11
CONECT      C15    3 C17  C16  N3
CONECT      C16    4 C15  H4   H5   H6
CONECT      N3     3 C15  C14  C12
CONECT      C14    4 N3   H7   H8   H9
CONECT      C12    3 N3   C13  C11
CONECT      C13    4 C12  H10  H11  H12
CONECT      C11    3 C17  C12  C10
CONECT      C10    3 N2   C11  H13
CONECT      N4     2 N2   C18
CONECT      C9     4 N2   C8   H14  H15
CONECT      C8     3 C9   N5   C7
CONECT      N5     3 C8   C19  C20
CONECT      C19    4 N5   H16  H17  H18
CONECT      C20    3 N5   C21  C22
CONECT      C21    4 C20  H19  H20  H21
CONECT      C22    3 C20  C7   C23
CONECT      C7     3 C8   C22  C6
CONECT      C23    3 C22  N6   H22
CONECT      N6     2 C23  N7
CONECT      N7     3 N6   C6   C5
CONECT      C6     3 C7   N7   N1
CONECT      N1     2 N    C6
CONECT      C5     3 N    N7   C4
CONECT      C4     3 C5   C2   C24
CONECT      C2     3 C4   C3   C1
CONECT      C3     3 O    C2   H23
CONECT      C24    3 C4   C25  N8
CONECT      C25    4 C24  H24  H25  H26
CONECT      N8     3 C24  C26  C1
CONECT      C26    4 N8   H27  H28  H29
CONECT      C1     3 C    C2   N8
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C3
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
END   
HET    7B2             67
HETNAM     7B2 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyrid
HETNAM   2 7B2 azin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-penta
HETNAM   3 7B2 zatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5
HETNAM   4 7B2 -yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
FORMUL      7B2    C27 H29 Cl1 N9 O1 1+

RESIDUE   7B3     27
CONECT      C4     3 C5   N2   C3
CONECT      C5     4 C4   H1   H2   H3
CONECT      C6     4 N2   H4   H5   H6
CONECT      N1     2 C2   N
CONECT      C7     3 C8   N2   C9
CONECT      C8     4 C7   H7   H8   H9
CONECT      N2     3 C4   C6   C7
CONECT      C9     3 C7   C1   C3
CONECT      C1     3 C9   O    N
CONECT      O      2 C1   C
CONECT      C      4 O    H10  H11  H12
CONECT      C3     3 C4   C9   C2
CONECT      C2     3 N1   C3   H13
CONECT      N      2 N1   C1
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C2
END   
HET    7B3             27
HETNAM     7B3 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
FORMUL      7B3    C10 H13 N3 O1

RESIDUE   7B4     23
CONECT      C4     3 C5   N1   CL
CONECT      C5     3 C4   C6   C2
CONECT      C6     3 C5   N2   C8
CONECT      N1     2 C4   N
CONECT      N2     3 C6   C1   C7
CONECT      CL     1 C4
CONECT      N      2 N1   C3
CONECT      C3     3 N    C2   H3
CONECT      C2     3 C5   C3   C1
CONECT      C1     3 N2   C2   C
CONECT      C      4 C1   H4   H5   H6
CONECT      H3     1 C3
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      C7     4 N2   H1   H2   H7
CONECT      C8     4 C6   H8   H9   H10
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    7B4             23
HETNAM     7B4 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
FORMUL      7B4    C9 H10 Cl1 N3

RESIDUE   7B5     66
CONECT      CAC    4 CAW  H1   H2   H3
CONECT      CAW    3 CAC  CAD  CAJ
CONECT      CAD    4 CAW  H4   H5   H6
CONECT      CAJ    3 CAW  CAM  H7
CONECT      CAM    4 CAJ  CAP  H8   H9
CONECT      CAP    4 CAM  CAX  H10  H11
CONECT      CAX    3 CAP  CAE  CAK
CONECT      CAE    4 CAX  H12  H13  H14
CONECT      CAK    3 CAX  CAN  H15
CONECT      CAN    4 CAK  CAQ  H16  H17
CONECT      CAQ    4 CAN  CAY  H18  H19
CONECT      CAY    3 CAQ  CAF  CAL
CONECT      CAF    4 CAY  H20  H21  H22
CONECT      CAL    3 CAY  CAO  H23
CONECT      CAO    4 CAL  OAV  H24  H25
CONECT      OAV    2 CAO  CBB
CONECT      CBB    4 OAV  CBA  CAR  H26
CONECT      CBA    3 CBB  OAH  OAS
CONECT      OAH    1 CBA
CONECT      OAS    2 CBA  CAA
CONECT      CAA    4 OAS  H27  H28  H29
CONECT      CAR    4 CBB  OAW  H30  H31
CONECT      OAW    2 CAR  PBC
CONECT      PBC    4 OAW  OAU  OAI  OAT
CONECT      OAU    2 PBC  CAI
CONECT      CAI    4 OAU  H32  H33  H34
CONECT      OAI    1 PBC
CONECT      OAT    2 PBC  CAB
CONECT      CAB    4 OAT  H35  H36  H37
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAJ
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAE
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAK
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAF
CONECT      H21    1 CAF
CONECT      H22    1 CAF
CONECT      H23    1 CAL
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CBB
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAR
CONECT      H31    1 CAR
CONECT      H32    1 CAI
CONECT      H33    1 CAI
CONECT      H34    1 CAI
CONECT      H35    1 CAB
CONECT      H36    1 CAB
CONECT      H37    1 CAB
END   
HET    7B5             66
HETNAM     7B5 methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-
HETNAM   2 7B5 trimethyldodeca-2,6,10-trienoxy]propanoate
FORMUL      7B5    C21 H37 O7 P1

RESIDUE   7B6     71
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C7     3 C6   O8   O9
CONECT      C8     4 C10  C18  H5   H6
CONECT      C10    4 C8   C27  C26  H7
CONECT      C11    3 N13  O12  N10
CONECT      C14    4 C15  C21  N13  H8
CONECT      C15    3 C14  N17  O16
CONECT      C19    4 C20  C27  C18  H9
CONECT      C20    4 C19  C26  H10  H11
CONECT      C21    4 C14  C22  H12  H13
CONECT      C22    4 C21  C23  C29  H14
CONECT      C24    4 C23  C25  H15  H16
CONECT      C27    4 C10  C19  H17  H18
CONECT      C26    4 C10  C20  H19  H20
CONECT      C18    4 C8   C19  N17  H21
CONECT      N17    3 C15  C18  H22
CONECT      O16    1 C15
CONECT      C23    4 C22  C24  H23  H24
CONECT      C25    4 C24  C28  H25  H26
CONECT      C28    4 C25  C29  H27  H28
CONECT      C29    4 C22  C28  H29  H30
CONECT      N13    3 C11  C14  H31
CONECT      O12    1 C11
CONECT      N10    3 C11  C6   H32
CONECT      C6     4 C7   N10  C5   H33
CONECT      O8     2 C7   H34
CONECT      O9     1 C7
CONECT      C5     4 C6   C4   H35  H36
CONECT      C4     4 C3   C5   H37  H38
CONECT      N1     3 C2   H39  H40
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C18
CONECT      H22    1 N17
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N13
CONECT      H32    1 N10
CONECT      H33    1 C6
CONECT      H34    1 O8
CONECT      H35    1 C5
CONECT      H36    1 C5
CONECT      H37    1 C4
CONECT      H38    1 C4
CONECT      H39    1 N1
CONECT      H40    1 N1
END   
HET    7B6             71
HETNAM     7B6 (2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-
HETNAM   2 7B6 bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylid
HETNAM   3 7B6 ene-propan-2-yl]carbamoylamino]hexanoic acid
FORMUL      7B6    C23 H40 N4 O4

RESIDUE   7B7     54
CONECT      CAA    4 OAT  H1   H2   H3
CONECT      OAT    2 CAA  CAY
CONECT      CAY    3 OAT  CAG  CAZ
CONECT      CAG    3 CAY  CAE  H4
CONECT      CAE    3 CAG  CAF  H5
CONECT      CAF    3 CAE  CAH  H6
CONECT      CAH    3 CAF  CAZ  H7
CONECT      CAZ    3 CAY  CAH  CBA
CONECT      CBA    4 CAZ  CAP  NBB  H8
CONECT      CAP    4 CBA  CAM  H9   H10
CONECT      CAM    4 CAP  CAQ  H11  H12
CONECT      CAQ    4 CAM  NBB  H13  H14
CONECT      NBB    3 CBA  CAQ  C
CONECT      C      3 NBB  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H15  H16
CONECT      N      3 CA   CAU  H17
CONECT      CAU    3 N    OAC  NAS
CONECT      OAC    1 CAU
CONECT      NAS    3 CAU  CAO  H18
CONECT      CAO    4 NAS  CAX  H19  H20
CONECT      CAX    3 CAO  CAK  CAL
CONECT      CAK    3 CAX  CAI  H21
CONECT      CAI    3 CAK  CAW  H22
CONECT      CAW    3 CAI  NAB  CAJ
CONECT      NAB    3 CAW  H23  H24
CONECT      CAJ    3 CAW  CAL  H25
CONECT      CAL    3 CAX  CAJ  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAH
CONECT      H8     1 CBA
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CA
CONECT      H16    1 CA
CONECT      H17    1 N
CONECT      H18    1 NAS
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAK
CONECT      H22    1 CAI
CONECT      H23    1 NAB
CONECT      H24    1 NAB
CONECT      H25    1 CAJ
CONECT      H26    1 CAL
END   
HET    7B7             54
HETNAM     7B7 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrroli
HETNAM   2 7B7 din-1-yl]-2-oxoethyl}urea
FORMUL      7B7    C21 H26 N4 O3

RESIDUE   7B8     66
CONECT      OBK    2 CBL  H1
CONECT      CBL    3 OBK  OBM  CBI
CONECT      OBM    1 CBL
CONECT      CBI    3 CBL  CBJ  CBH
CONECT      CBJ    3 CBI  CBG  H2
CONECT      CBH    3 CBI  CBE  H3
CONECT      CBE    3 CBH  CBF  H4
CONECT      CBF    3 CBE  CBG  H5
CONECT      CBG    3 CBJ  CBF  SAY
CONECT      SAY    4 CBG  OAZ  OAE  NAX
CONECT      OAZ    1 SAY
CONECT      OAE    1 SAY
CONECT      NAX    3 SAY  CAW  H6
CONECT      CAW    4 NAX  CAV  H7   H8
CONECT      CAV    4 CAW  NAU  H9   H10
CONECT      NAU    3 CAV  CAT  NAD
CONECT      CAT    3 NAU  CAS  H11
CONECT      NAD    2 NAU  NAC
CONECT      NAC    2 NAD  CAS
CONECT      CAS    3 CAT  NAC  CAR
CONECT      CAR    4 CAS  CAQ  H12  H13
CONECT      CAQ    4 CAR  NAP  H14  H15
CONECT      NAP    3 CAQ  CAO  H16
CONECT      CAO    3 NAP  OAB  CAN
CONECT      OAB    1 CAO
CONECT      CAN    4 CAO  CAM  H17  H18
CONECT      CAM    4 CAN  CAL  H19  H20
CONECT      CAL    3 CAM  OBD  NAK
CONECT      OBD    1 CAL
CONECT      NAK    3 CAL  CAJ  H21
CONECT      CAJ    3 NAK  CAI  CBC
CONECT      CAI    3 CAJ  CAH  H22
CONECT      CBC    3 CAJ  CBB  H23
CONECT      CBB    3 CBC  CBA  H24
CONECT      CBA    3 CBB  CAH  H25
CONECT      CAH    3 CAI  CBA  CAG
CONECT      CAG    3 CAH  OAF  NAA
CONECT      OAF    1 CAG
CONECT      NAA    3 CAG  H26  H27
CONECT      H1     1 OBK
CONECT      H2     1 CBJ
CONECT      H3     1 CBH
CONECT      H4     1 CBE
CONECT      H5     1 CBF
CONECT      H6     1 NAX
CONECT      H7     1 CAW
CONECT      H8     1 CAW
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAT
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 NAP
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 NAK
CONECT      H22    1 CAI
CONECT      H23    1 CBC
CONECT      H24    1 CBB
CONECT      H25    1 CBA
CONECT      H26    1 NAA
CONECT      H27    1 NAA
END   
HET    7B8             66
HETNAM     7B8 3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidany
HETNAM   2 7B8 lidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsu
HETNAM   3 7B8 lfamoyl]benzoic acid
FORMUL      7B8    C24 H27 N7 O7 S1

RESIDUE   7B9     49
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H3   H4
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H5
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4   N2   H6   H7
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H8
CONECT      C2     3 N1   C3   C2A
CONECT      C2A    4 C2   H9   H10  H11
CONECT      N2     3 C4A  C7   H12
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   N9   H13
CONECT      N9     3 C8   C10  H19
CONECT      C10    3 N9   C11  C14
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C7   C11  O13
CONECT      O13    1 C12
CONECT      C14    4 C10  H16  H17  C1
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O2P
CONECT      H3     1 C5A
CONECT      H4     1 C5A
CONECT      H5     1 C6
CONECT      H6     1 C4A
CONECT      H7     1 C4A
CONECT      H8     1 O3
CONECT      H9     1 C2A
CONECT      H10    1 C2A
CONECT      H11    1 C2A
CONECT      H12    1 N2
CONECT      H13    1 C8
CONECT      H14    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 N9
CONECT      C1     4 C14  C9   H15  H18
CONECT      C9     4 C1   O1   H20  H21
CONECT      O1     2 C9   H22
CONECT      H15    1 C1
CONECT      H18    1 C1
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 O1
END   
HET    7B9             49
HETNAM     7B9 [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropy
HETNAM   2 7B9 ridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl di
HETNAM   3 7B9 hydrogen phosphate
FORMUL      7B9    C16 H22 N3 O7 P1

RESIDUE   7BA     43
CONECT      C4     3 C5   C3   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C1   H1
CONECT      C7     4 O3   H2   H3   H4
CONECT      C8     4 O4   H5   H6   H7
CONECT      C9     4 O5   H8   H9   H10
CONECT      C3     3 C4   C2   O3
CONECT      C7'    4 O4'  H11  H12  H13
CONECT      O4'    2 C7'  C4'
CONECT      C4'    3 O4'  C3'  C5'
CONECT      C3'    3 C4'  C2'  O3'
CONECT      C2'    3 C3'  C1'  H14
CONECT      O3'    2 C3'  H15
CONECT      C5'    3 C4'  C6'  H16
CONECT      C6'    3 C5'  C1'  H17
CONECT      C1'    3 C2'  C6'  C1B
CONECT      C1B    3 C1'  C1A  H18
CONECT      C1A    3 C1B  C1   H19
CONECT      C1     3 C6   C1A  C2
CONECT      C2     3 C3   C1   H20
CONECT      O3     2 C7   C3
CONECT      O4     2 C4   C8
CONECT      O5     2 C5   C9
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C7'
CONECT      H12    1 C7'
CONECT      H13    1 C7'
CONECT      H14    1 C2'
CONECT      H15    1 O3'
CONECT      H16    1 C5'
CONECT      H17    1 C6'
CONECT      H18    1 C1B
CONECT      H19    1 C1A
CONECT      H20    1 C2
END   
HET    7BA             43
HETNAM     7BA Combretastatin A4
FORMUL      7BA    C18 H20 O5

RESIDUE   7BB     48
CONECT      N      3 CA   HN   H2
CONECT      O8     1 C48
CONECT      O9     2 C48  C54
CONECT      CA     3 N    CB   N13
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HSG
CONECT      O10    1 C58
CONECT      O11    2 C58 HO11
CONECT      O12    2 C60 HO12
CONECT      N13    3 CA   C48  C49
CONECT      O13    1 C60
CONECT      C48    3 O8   O9   N13
CONECT      C49    4 N13  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C59  H51 H51A
CONECT      C52    4 C53  C57  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 O9   C53  C55  H54
CONECT      C55    4 C54  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    4 C52  C56  C58  H57
CONECT      C58    3 O10  O11  C57
CONECT      C59    4 C51  C60  H59 H59A
CONECT      C60    3 O12  O13  C59
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HSG    1 SG
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
END   
HET    7BB             48
HETNAM     7BB trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybuty
HETNAM   2 7BB l)carbamoyl}oxy)cyclohexanecarboxylic acid
FORMUL      7BB    C15 H24 N2 O6 S1

RESIDUE   7BC     18
CONECT      O3     1 C3
CONECT      C3     3 O3   C4   O2
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   H3   H4
CONECT      O2     2 C3   C2
CONECT      C2     4 O2   C1   H6   H7
CONECT      C1     4 C2   C    H8   H9
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H10
CONECT      O      1 C
CONECT      H1     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 O1
END   
HET    7BC             18
HETNAM     7BC 3-(acryloyloxy)propanoic acid
FORMUL      7BC    C6 H8 O4

RESIDUE   7BD     33
CONECT      C1     3 C2   C5   C11
CONECT      C2     3 C1   C3   N14
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   C10
CONECT      C6     3 C4   C9   H6
CONECT      C10    3 C5   C13  H10
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C10  C12  H13
CONECT      C16    4 C17  O15  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  O19  O20
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C6   C8   H9
CONECT      N14    2 C2   O15
CONECT      O15    2 C16  N14
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO19    1 O19
END   
HET    7BD             33
HETSYN     7BD 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid
HETNAM     7BD 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid
FORMUL      7BD    C16 H13 N1 O3

RESIDUE   7BE     60
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C28  O12
CONECT      C13    4 C14  C26  O12  O25
CONECT      C14    4 C13  C15  H2   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    3 C15  C17  C24
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  O20  O21
CONECT      C22    3 C18  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C16  C23  O25
CONECT      C26    4 C13  C27  H9   H10
CONECT      C27    4 C26  C28  H11  H12
CONECT      C28    3 C11  C27  C29
CONECT      C29    3 C28  C30  H13
CONECT      C30    3 C29  C02  C09
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C30  C01  C03  C04
CONECT      C03    4 C02  H17  H18  H19
CONECT      C04    4 C02  C05  H20  H21
CONECT      C05    4 C04  C06  H22  H23
CONECT      C06    4 C05  C07  C08  C09
CONECT      C07    4 C06  H24  H25  H26
CONECT      C08    4 C06  H27  H28  H29
CONECT      C09    3 C10  C30  C06
CONECT      O12    2 C11  C13
CONECT      O20    2 C19  H30
CONECT      O21    1 C19
CONECT      O25    2 C13  C24
CONECT      H1     1 C10
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C03
CONECT      H20    1 C04
CONECT      H21    1 C04
CONECT      H22    1 C05
CONECT      H23    1 C05
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C08
CONECT      H28    1 C08
CONECT      H29    1 C08
CONECT      H30    1 O20
END   
HET    7BE             60
HETNAM     7BE (2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenz
HETNAM   2 7BE o[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic ac
HETNAM   3 7BE id
FORMUL      7BE    C26 H30 O4

RESIDUE   7BF     44
CONECT      C1     3 C2   O4   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C5   H2
CONECT      O4     2 C1   C17
CONECT      C7     3 C8   C5   C6
CONECT      C8     3 C7   N9   H3
CONECT      C10    3 C11  N9   H4
CONECT      C11    3 C10  C6   H5
CONECT      C12    4 C13  N16  C17  H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  N16  H11  H12
CONECT      C20    3 C21  N19  H13
CONECT      C21    3 C20  C18  H14
CONECT      C22    3 N23  N26  N19
CONECT      N23    3 C22  C18  N24
CONECT      N26    2 C22  C25
CONECT      C5     3 C3   C7   H15
CONECT      C6     3 C1   C7   C11
CONECT      N9     2 C8   C10
CONECT      N16    3 C12  C15  C18
CONECT      C17    4 O4   C12  H16  H17
CONECT      C18    3 C21  N23  N16
CONECT      N19    2 C20  C22
CONECT      N24    2 N23  C25
CONECT      C25    3 N26  N24  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C5
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C25
END   
HET    7BF             44
HETNAM     7BF 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyr
HETNAM   2 7BF rolidin-2-yl]methoxy]isoquinoline
FORMUL      7BF    C19 H18 N6 O1

RESIDUE   7BG     51
CONECT      OP2    2 P    H1
CONECT      P      4 OP2  OP1  O5'  O1
CONECT      OP1    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  F1'  C1'  H8
CONECT      F1'    1 C2'
CONECT      C1'    4 O4'  C2'  N9   H9
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H10
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H11  H12
CONECT      N1     3 C2   C6   H13
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C8   C5   C10
CONECT      C10    4 N7   C11  H14  H15
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C11  C15  H20
xxCONECT      H1     1 OP2
xxCONECT      H2     1 OP1
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C8
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N1
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      O1     1 P
END   
HET    7BG             51
HETNAM     7BG 2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-O-phosphono-beta
HETNAM   2 7BG -D-arabinofuranosyl)-6-oxo-6,9-dihydro-1H-purin-7-ium
FORMUL      7BG    C17 H20 F1 N5 O7 P1 1+

RESIDUE   7BH     42
CONECT      C1     4 C2   N5   C6   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  C23
CONECT      C14    3 C19  N5   N17
CONECT      C16    3 N15  N17  H10
CONECT      C19    3 C14  C18  N20
CONECT      C21    3 N20  N22  H11
CONECT      C4     4 C3   N5   H12  H13
CONECT      N5     3 C1   C14  C4
CONECT      C6     4 C1   O7   H14  H15
CONECT      O7     2 C8   C6
CONECT      N15    2 C16  C18
CONECT      N17    2 C14  C16
CONECT      C18    3 C19  N15  N22
CONECT      N20    3 C19  C21  H16
CONECT      N22    2 C21  C18
CONECT      C23    4 C13  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C21
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 N20
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
END   
HET    7BH             42
HETNAM     7BH 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-
HETNAM   2 7BH 7~{H}-purine
FORMUL      7BH    C17 H19 N5 O1

RESIDUE   7BI     25
CONECT      C4     3 C6   C2   O5
CONECT      C6     3 C4   C8   O7
CONECT      C8     4 C6   C9   H1   H2
CONECT      O3     2 C2   H3
CONECT      C2     3 C4   O3   O1
CONECT      O1     1 C2
CONECT      O5     2 C4   H4
CONECT      O7     2 C6   H5
CONECT      C9     4 C8   S10  H6   H7
CONECT      S10    3 C9   C11  C12
CONECT      C11    4 S10  H8   H9   H10
CONECT      C12    4 S10  H11  H12  H13
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 O3
CONECT      H4     1 O5
CONECT      H5     1 O7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
END   
HET    7BI             25
HETNAM     7BI dimethyl-[(Z)-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent
HETNAM   2 7BI -3-enyl]sulfanium
FORMUL      7BI    C7 H13 O4 S

RESIDUE   7BJ     41
CONECT      C2     3 C3   C22  F1
CONECT      C3     3 C2   C4   H23
CONECT      C5     3 C21  C4   O6
CONECT      C7     4 C8   O6   H26  H25
CONECT      C8     4 C7   N9   H27  H28
CONECT      C10    3 N9   O11  N12
CONECT      C13    4 C14  C19  N12  C18
CONECT      C14    4 C13  C15  H31  H30
CONECT      C15    4 C14  C16  H33  H32
CONECT      C16    4 C15  C17  H35  H34
CONECT      C19    3 C13  N9   O20
CONECT      C21    3 C5   C22  H40
CONECT      C22    3 C2   C21  H41
CONECT      F1     1 C2
CONECT      C4     3 C3   C5   H24
CONECT      O6     2 C5   C7
CONECT      N9     3 C8   C10  C19
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H29
CONECT      C17    4 C16  C18  H37  H36
CONECT      C18    4 C13  C17  H38  H39
CONECT      O20    1 C19
CONECT      H23    1 C3
CONECT      H26    1 C7
CONECT      H25    1 C7
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H31    1 C14
CONECT      H30    1 C14
CONECT      H33    1 C15
CONECT      H32    1 C15
CONECT      H35    1 C16
CONECT      H34    1 C16
CONECT      H40    1 C21
CONECT      H41    1 C22
CONECT      H24    1 C4
CONECT      H29    1 N12
CONECT      H37    1 C17
CONECT      H36    1 C17
CONECT      H38    1 C18
CONECT      H39    1 C18
END   
HET    7BJ             41
HETNAM     7BJ 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]deca
HETNAM   2 7BJ ne-2,4-dione
FORMUL      7BJ    C16 H19 F1 N2 O3

RESIDUE   7BK     44
CONECT      C1     4 C2   H27  H28  H26
CONECT      C2     4 C1   C3   C19  C20
CONECT      C3     4 C2   N4   H29  H30
CONECT      N4     3 C3   C5   C17
CONECT      C5     4 N4   C6   H32  H31
CONECT      C6     4 C5   O7   H34  H33
CONECT      C8     3 C16  O7   C9
CONECT      C10    3 C11  C9   H36
CONECT      C11    3 C10  C13  F12
CONECT      C13    3 C11  C14  C16
CONECT      C14    2 C13  N15
CONECT      C16    3 C8   C13  H37
CONECT      C19    4 C2   C17  H38  H39
CONECT      C21    3 C22  C20  H40
CONECT      C22    3 C21  C23  H41
CONECT      C23    3 C22  C24  H42
CONECT      C24    3 C23  C25  H43
CONECT      C25    3 C24  C20  H44
CONECT      O7     2 C6   C8
CONECT      C9     3 C8   C10  H35
CONECT      F12    1 C11
CONECT      N15    1 C14
CONECT      C17    3 N4   C19  O18
CONECT      O18    1 C17
CONECT      C20    3 C2   C21  C25
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H26    1 C1
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H32    1 C5
CONECT      H31    1 C5
CONECT      H34    1 C6
CONECT      H33    1 C6
CONECT      H36    1 C10
CONECT      H37    1 C16
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C21
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H35    1 C9
END   
HET    7BK             44
HETNAM     7BK 2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-ph
HETNAM   2 7BK enyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
FORMUL      7BK    C20 H19 F1 N2 O2

RESIDUE   7BL     71
CONECT      C7     4 C6   H18  H19  H20
CONECT      C6     3 C7   C5   H17
CONECT      C5     3 C6   C2   H16
CONECT      C2     4 C5   C1   H15  H14
CONECT      C1     3 C2   C3   C4
CONECT      C3     4 C1   H22  H23  H21
CONECT      C4     3 C1   C8   H13
CONECT      C8     4 C4   C9   O25  H12
CONECT      C9     4 C8   C10  H25  H24
CONECT      C10    3 C9   C11  H26
CONECT      C11    3 C10  C12  H27
CONECT      C12    3 C11  C13  H28
CONECT      C13    3 C12  C14  H29
CONECT      C14    4 C13  C15  H31  H30
CONECT      C15    4 C14  C16  C19  H32
CONECT      C16    3 C15  C17  H33
CONECT      C17    3 C16  C18  C20
CONECT      C18    4 C17  H1   H3   H2
CONECT      C20    4 C17  C21  O67  H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    4 C23  C27  O29  H9
CONECT      C27    4 C24  C26  H11  H10
CONECT      C26    3 C27  O25  O28
CONECT      O25    2 C8   C26
CONECT      O28    1 C26
CONECT      O29    2 C24  H37
CONECT      O67    2 C20  C68
CONECT      C68    4 O67  H52  H51  H50
CONECT      C19    4 C15  H36  H35  H34
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H17    1 C6
CONECT      H16    1 C5
CONECT      H15    1 C2
CONECT      H14    1 C2
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H21    1 C3
CONECT      H13    1 C4
CONECT      H12    1 C8
CONECT      H25    1 C9
CONECT      H24    1 C9
CONECT      H26    1 C10
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C13
CONECT      H31    1 C14
CONECT      H30    1 C14
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H1     1 C18
CONECT      H3     1 C18
CONECT      H2     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H11    1 C27
CONECT      H10    1 C27
CONECT      H37    1 O29
CONECT      H52    1 C68
CONECT      H51    1 C68
CONECT      H50    1 C68
CONECT      H36    1 C19
CONECT      H35    1 C19
CONECT      H34    1 C19
END   
HET    7BL             71
HETSYN     7BL biselyngbyolide B
HETNAM     7BL (4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-
HETNAM   2 7BL dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacycl
HETNAM   3 7BL ooctadeca-5,9,13,15-tetraen-2-one
FORMUL      7BL    C27 H40 O4

RESIDUE   7BN     82
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   CBQ  H11
CONECT      CBQ    4 C1   CBE  H12  H13
CONECT      CBE    4 CBQ  NAA  H14  H15
CONECT      NAA    3 CBE  CAB  H16
CONECT      CAB    3 NAA  OAD  CAC
CONECT      OAD    1 CAB
CONECT      CAC    4 CAB  CAE  H17  H18
CONECT      CAE    4 CAC  CAF  H19  H20
CONECT      CAF    3 CAE  CAH  NAG
CONECT      CAH    3 CAF  NAI  H21
CONECT      NAG    2 CAF  NAJ
CONECT      NAJ    2 NAG  NAI
CONECT      NAI    3 CAH  NAJ  CAR
CONECT      CAR    4 NAI  CBA  OAS  CAQ
CONECT      CBA    3 CAR  OBC  OBB
CONECT      OBC    1 CBA
CONECT      OBB    2 CBA  H22
CONECT      OAS    2 CAR  CAT
CONECT      CAQ    4 CAR  CAP  H23  H24
CONECT      CAP    4 CAQ  OBD  CAO  H25
CONECT      OBD    2 CAP  H26
CONECT      CAO    4 CAP  NAN  CAT  H27
CONECT      NAN    3 CAO  CAL  H28
CONECT      CAL    3 NAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    4 CAL  H29  H30  H31
CONECT      CAT    4 OAS  CAO  CAU  H32
CONECT      CAU    4 CAT  OAZ  CAV  H33
CONECT      OAZ    2 CAU  H34
CONECT      CAV    4 CAU  OAY  CAW  H35
CONECT      OAY    2 CAV  H36
CONECT      CAW    4 CAV  OAX  H37  H38
CONECT      OAX    2 CAW  H39
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CBQ
CONECT      H13    1 CBQ
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 NAA
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 CAH
CONECT      H22    1 OBB
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAP
CONECT      H26    1 OBD
CONECT      H27    1 CAO
CONECT      H28    1 NAN
CONECT      H29    1 CAK
CONECT      H30    1 CAK
CONECT      H31    1 CAK
CONECT      H32    1 CAT
CONECT      H33    1 CAU
CONECT      H34    1 OAZ
CONECT      H35    1 CAV
CONECT      H36    1 OAY
CONECT      H37    1 CAW
CONECT      H38    1 CAW
CONECT      H39    1 OAX
END   
HET    7BN             82
HETNAM     7BN (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S
HETNAM   2 7BN },3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris
HETNAM   3 7BN (oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]
HETNAM   4 7BN -1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-
HETNAM   5 7BN tris(oxidanyl)propyl]oxane-2-carboxylic acid
FORMUL      7BN    C24 H39 N5 O14

RESIDUE   7BO     82
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   CBQ  H11
CONECT      CBQ    4 C1   CBE  H12  H13
CONECT      CBE    4 CBQ  NAA  H14  H15
CONECT      NAA    3 CBE  CAB  H16
CONECT      CAB    3 NAA  OAD  CAC
CONECT      OAD    1 CAB
CONECT      CAC    4 CAB  CAE  H17  H18
CONECT      CAE    4 CAC  CAF  H19  H20
CONECT      CAF    3 CAE  CAH  NAG
CONECT      CAH    3 CAF  NAI  H21
CONECT      NAG    2 CAF  NAJ
CONECT      NAJ    2 NAG  NAI
CONECT      NAI    3 CAH  NAJ  CAR
CONECT      CAR    4 NAI  CBA  OAS  CAQ
CONECT      CBA    3 CAR  OBC  OBB
CONECT      OBC    2 CBA  H22
CONECT      OBB    1 CBA
CONECT      OAS    2 CAR  CAT
CONECT      CAQ    4 CAR  CAP  H23  H24
CONECT      CAP    4 CAQ  OBD  CAO  H25
CONECT      OBD    2 CAP  H26
CONECT      CAO    4 CAP  NAN  CAT  H27
CONECT      NAN    3 CAO  CAL  H28
CONECT      CAL    3 NAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    4 CAL  H29  H30  H31
CONECT      CAT    4 OAS  CAO  CAU  H32
CONECT      CAU    4 CAT  OAZ  CAV  H33
CONECT      OAZ    2 CAU  H34
CONECT      CAV    4 CAU  OAY  CAW  H35
CONECT      OAY    2 CAV  H36
CONECT      CAW    4 CAV  OAX  H37  H38
CONECT      OAX    2 CAW  H39
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CBQ
CONECT      H13    1 CBQ
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 NAA
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 CAH
CONECT      H22    1 OBC
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAP
CONECT      H26    1 OBD
CONECT      H27    1 CAO
CONECT      H28    1 NAN
CONECT      H29    1 CAK
CONECT      H30    1 CAK
CONECT      H31    1 CAK
CONECT      H32    1 CAT
CONECT      H33    1 CAU
CONECT      H34    1 OAZ
CONECT      H35    1 CAV
CONECT      H36    1 OAY
CONECT      H37    1 CAW
CONECT      H38    1 CAW
CONECT      H39    1 OAX
END   
HET    7BO             82
HETNAM     7BO (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S
HETNAM   2 7BO },3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris
HETNAM   3 7BO (oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]
HETNAM   4 7BO -1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-
HETNAM   5 7BO tris(oxidanyl)propyl]oxane-2-carboxylic acid
FORMUL      7BO    C24 H39 N5 O14

RESIDUE   7BP     43
CONECT      C1     4 C2   H24  H25  H26
CONECT      C2     4 C1   C3   C5   C4
CONECT      C3     4 C2   H29  H27  H28
CONECT      C5     4 C2   C7   C23  H6
CONECT      C7     4 C5   N8   H33  H34
CONECT      C10    4 C9   O11  H38  H37
CONECT      C12    3 C13  O11  C20
CONECT      C13    3 C12  C14  H39
CONECT      C14    3 C13  C15  H40
CONECT      C15    3 C14  F16  C17
CONECT      C21    3 C23  N8   O22
CONECT      C23    4 C5   C21  H42  H43
CONECT      C4     4 C2   H30  H31  H32
CONECT      N8     3 C7   C21  C9
CONECT      C9     4 C10  N8   H36  H35
CONECT      O11    2 C10  C12
CONECT      F16    1 C15
CONECT      C17    3 C15  C18  C20
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      C20    3 C12  C17  H41
CONECT      O22    1 C21
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H29    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H6     1 C5
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H38    1 C10
CONECT      H37    1 C10
CONECT      H39    1 C13
CONECT      H40    1 C14
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H36    1 C9
CONECT      H35    1 C9
CONECT      H41    1 C20
END   
HET    7BP             43
HETNAM     7BP 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidi
HETNAM   2 7BP n-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile
FORMUL      7BP    C17 H21 F1 N2 O2

RESIDUE   7BQ     99
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   CBQ  H11
CONECT      CBQ    4 C1   CBE  H12  H13
CONECT      CBE    4 CBQ  NAA  H14  H15
CONECT      NAA    3 CBE  C    H16
CONECT      C      3 NAA  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H17
CONECT      N      3 CA   CBS  H18
CONECT      CBS    3 N    OBV  CBT
CONECT      OBV    1 CBS
CONECT      CBT    4 CBS  CBU  H19  H20
CONECT      CBU    3 CBT  CBW  CCA
CONECT      CBW    3 CBU  CBX  H21
CONECT      CBX    3 CBW  CBY  H22
CONECT      CBY    3 CBX  CBZ  H23
CONECT      CBZ    3 CBY  CCA  H24
CONECT      CCA    3 CBU  CBZ  H25
CONECT      CB     4 CA   CG   H26  H27
CONECT      CG     3 CB   CD1  ND2
CONECT      CD1    3 CG   NAI  H28
CONECT      ND2    2 CG   NAJ
CONECT      NAJ    2 ND2  NAI
CONECT      NAI    3 CD1  NAJ  CAR
CONECT      CAR    4 NAI  CBA  OAS  CAQ
CONECT      CBA    3 CAR  OBC  OBB
CONECT      OBC    1 CBA
CONECT      OBB    2 CBA  H29
CONECT      OAS    2 CAR  CAT
CONECT      CAQ    4 CAR  CAP  H30  H31
CONECT      CAP    4 CAQ  OBD  CAO  H32
CONECT      OBD    2 CAP  H33
CONECT      CAO    4 CAP  NAN  CAT  H34
CONECT      NAN    3 CAO  CAL  H35
CONECT      CAL    3 NAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    4 CAL  H36  H37  H38
CONECT      CAT    4 OAS  CAO  CAU  H39
CONECT      CAU    4 CAT  OAZ  CAV  H40
CONECT      OAZ    2 CAU  H41
CONECT      CAV    4 CAU  OAY  CAW  H42
CONECT      OAY    2 CAV  H43
CONECT      CAW    4 CAV  OAX  H44  H45
CONECT      OAX    2 CAW  H46
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CBQ
CONECT      H13    1 CBQ
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 NAA
CONECT      H17    1 CA
CONECT      H18    1 N
CONECT      H19    1 CBT
CONECT      H20    1 CBT
CONECT      H21    1 CBW
CONECT      H22    1 CBX
CONECT      H23    1 CBY
CONECT      H24    1 CBZ
CONECT      H25    1 CCA
CONECT      H26    1 CB
CONECT      H27    1 CB
CONECT      H28    1 CD1
CONECT      H29    1 OBB
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 CAP
CONECT      H33    1 OBD
CONECT      H34    1 CAO
CONECT      H35    1 NAN
CONECT      H36    1 CAK
CONECT      H37    1 CAK
CONECT      H38    1 CAK
CONECT      H39    1 CAT
CONECT      H40    1 CAU
CONECT      H41    1 OAZ
CONECT      H42    1 CAV
CONECT      H43    1 OAY
CONECT      H44    1 CAW
CONECT      H45    1 CAW
CONECT      H46    1 OAX
END   
HET    7BQ             99
HETNAM     7BQ (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[
HETNAM   2 7BQ 2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,
HETNAM   3 7BQ 4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene
HETNAM   4 7BQ -2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4
HETNAM   5 7BQ -oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]o
HETNAM   6 7BQ xane-2-carboxylic acid
FORMUL      7BQ    C32 H46 N6 O15

RESIDUE   7BR     50
CONECT      C1     4 C2   H30  H31  H29
CONECT      C2     4 C1   C3   C10  C9
CONECT      C3     4 C2   C4   H32  H33
CONECT      C8     4 S5   C9   H37  H36
CONECT      C10    4 C2   C12  C28  H11
CONECT      C12    4 C10  N13  H40  H41
CONECT      C14    4 C15  N13  H43  H42
CONECT      C15    4 C14  O16  H44  H45
CONECT      C19    3 C18  C20  H47
CONECT      C22    3 C23  C25  C20
CONECT      C23    2 C22  N24
CONECT      C25    3 C22  C17  H48
CONECT      C26    3 C28  N13  O27
CONECT      C28    4 C10  C26  H49  H50
CONECT      C4     4 C3   S5   H34  H35
CONECT      S5     4 C8   C4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      C9     4 C2   C8   H38  H39
CONECT      N13    3 C12  C14  C26
CONECT      O16    2 C15  C17
CONECT      C17    3 C25  O16  C18
CONECT      C18    3 C19  C17  H46
CONECT      C20    3 C19  C22  F21
CONECT      F21    1 C20
CONECT      N24    1 C23
CONECT      O27    1 C26
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H29    1 C1
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H11    1 C10
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H43    1 C14
CONECT      H42    1 C14
CONECT      H44    1 C15
CONECT      H45    1 C15
CONECT      H47    1 C19
CONECT      H48    1 C25
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H38    1 C9
CONECT      H39    1 C9
CONECT      H46    1 C18
CONECT      H37    1 C8
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C8
END   
HET    7BR             50
HETNAM     7BR 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanyli
HETNAM   2 7BR dene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy
HETNAM   3 7BR ]benzenecarbonitrile
FORMUL      7BR    C19 H23 F1 N2 O4 S1

RESIDUE   7BS     95
CONECT      C68    4 O67  H1   H2   H3
CONECT      O67    2 C68  C20
CONECT      C20    4 O67  C21  C17  H4
CONECT      C21    4 C20  C22  H5   H53
CONECT      C22    3 C21  C23  H6
CONECT      C23    3 C22  C24  H7
CONECT      C24    4 C23  O29  C27  H9
CONECT      O29    2 C24  C33
CONECT      C33    4 O29  C32  O34  H10
CONECT      C32    4 C33  O36  C31  H11
CONECT      O36    2 C32  H12
CONECT      C31    4 C32  O71  C30  H13
CONECT      O71    2 C31  C72
CONECT      C72    4 O71  H14  H15  H16
CONECT      C30    4 C31  O37  C35  H17
CONECT      O37    2 C30  H18
CONECT      C35    4 C30  C38  O34  H19
CONECT      C38    4 C35  O39  H20  H21
CONECT      O39    2 C38  H22
CONECT      O34    2 C33  C35
CONECT      C27    4 C24  C26  H23  H24
CONECT      C26    3 C27  O28  O25
CONECT      O28    1 C26
CONECT      O25    2 C26  C8
CONECT      C8     4 O25  C9   C4   H25
CONECT      C9     4 C8   C10  H26  H27
CONECT      C10    3 C9   C11  H28
CONECT      C11    3 C10  C12  H29
CONECT      C12    3 C11  C13  H30
CONECT      C13    3 C12  C14  H31
CONECT      C14    4 C13  C15  H32  H33
CONECT      C15    4 C14  C19  C16  H34
CONECT      C19    4 C15  H35  H36  H37
CONECT      C16    3 C15  C17  H38
CONECT      C17    3 C20  C16  C18
CONECT      C18    4 C17  H39  H40  H41
CONECT      C4     3 C8   C1   H42
CONECT      C1     3 C4   C3   C2
CONECT      C3     4 C1   H43  H44  H45
CONECT      C2     4 C1   C5   H46  H47
CONECT      C5     3 C2   C6   H48
CONECT      C6     3 C5   C7   H49
CONECT      C7     4 C6   H50  H51  H52
CONECT      H1     1 C68
CONECT      H2     1 C68
CONECT      H3     1 C68
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C33
CONECT      H11    1 C32
CONECT      H12    1 O36
CONECT      H13    1 C31
CONECT      H14    1 C72
CONECT      H15    1 C72
CONECT      H16    1 C72
CONECT      H17    1 C30
CONECT      H18    1 O37
CONECT      H19    1 C35
CONECT      H20    1 C38
CONECT      H21    1 C38
CONECT      H22    1 O39
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C11
CONECT      H30    1 C12
CONECT      H31    1 C13
CONECT      H32    1 C14
CONECT      H33    1 C14
CONECT      H34    1 C15
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C16
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C18
CONECT      H42    1 C4
CONECT      H43    1 C3
CONECT      H44    1 C3
CONECT      H45    1 C3
CONECT      H46    1 C2
CONECT      H47    1 C2
CONECT      H48    1 C5
CONECT      H49    1 C6
CONECT      H50    1 C7
CONECT      H51    1 C7
CONECT      H52    1 C7
CONECT      H53    1 C21
END   
HET    7BS             95
HETSYN     7BS Biselyngbyaside
HETNAM     7BS (4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-1
HETNAM   2 7BS 8-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooct
HETNAM   3 7BS adeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyr
HETNAM   4 7BS anoside
FORMUL      7BS    C34 H52 O9

RESIDUE   7BT     59
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CBB    4 OAY  H6   H7   H8
CONECT      OAY    2 CBB  CAU
CONECT      CAU    3 OAY  CAT  CAV
CONECT      CAT    3 CAU  CAF  H9
CONECT      CAV    3 CAU  OAZ  CAW
CONECT      OAZ    2 CAV  CBC
CONECT      CBC    4 OAZ  H10  H11  H12
CONECT      CAW    3 CAV  OBA  CAX
CONECT      OBA    2 CAW  CBD
CONECT      CBD    4 OBA  H13  H14  H15
CONECT      CAX    3 CAW  CAF  H16
CONECT      CAF    3 CAT  CAX  CAE
CONECT      CAE    3 CAF  CAC  H17
CONECT      CAC    3 CAE  CAB  H18
CONECT      CAB    3 CAC  OAD  NAA
CONECT      OAD    1 CAB
CONECT      NAA    3 CAB  CAG  H19
CONECT      CAG    4 NAA  CAS  H20  H21
CONECT      CAS    4 CAG  C1   H22  H23
CONECT      C1     4 CAS  O5   C2   H24
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H25
CONECT      O4     2 C4   H26
CONECT      O3     2 C3   H27
CONECT      C2     4 C3   C1   O2   H28
CONECT      O2     2 C2   H29
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CAT
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H13    1 CBD
CONECT      H14    1 CBD
CONECT      H15    1 CBD
CONECT      H16    1 CAX
CONECT      H17    1 CAE
CONECT      H18    1 CAC
CONECT      H19    1 NAA
CONECT      H20    1 CAG
CONECT      H21    1 CAG
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 C1
CONECT      H25    1 O6
CONECT      H26    1 O4
CONECT      H27    1 O3
CONECT      H28    1 C2
CONECT      H29    1 O2
END   
HET    7BT             59
HETSYN     7BT Laura237
HETNAM     7BT (~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydr
HETNAM   2 7BT oxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,
HETNAM   3 7BT 5-trimethoxyphenyl)prop-2-enamide
FORMUL      7BT    C20 H29 N1 O9

RESIDUE   7BU     49
CONECT      NA1    3 C1A  C4A  ZN
CONECT      NB2    3 C1B  C4B  ZN
CONECT      ND4    3 C1D  C4D  ZN
CONECT      CHA    3 C1A C1FA  C4D
CONECT      CHB    3 C1B C1FB  C4A
CONECT      CHC    3 C1C C1FC  C4B
CONECT      CHD    3 C1D C1FD  C4C
CONECT      C1A    3 NA1  CHA  C2A
CONECT      C1B    3 NB2  CHB  C2B
CONECT      C1C    3 CHC  C2C  NC3
CONECT      C1D    3 ND4  CHD  C2D
CONECT     C1FA    4 CHA F21A F22A F23A
CONECT     C1FB    4 CHB F21B F22B F23B
CONECT     C1FC    4 CHC F21C F22C F23C
CONECT     C1FD    4 CHD F21D F22D F23D
CONECT      C2A    3 C1A  C3A H2A1
CONECT      C2B    3 C1B  C3B H2B1
CONECT      C2C    3 C1C  C3C H2C1
CONECT      C2D    3 C1D  C3D H2D1
CONECT      C3A    3 C2A  C4A H3A1
CONECT      C3B    3 C2B  C4B H3B1
CONECT      C3C    3 C2C  C4C H3C1
CONECT      C3D    3 C2D  C4D H3D1
CONECT      C4A    3 NA1  CHB  C3A
CONECT      C4B    3 NB2  CHC  C3B
CONECT      C4C    3 CHD  C3C  NC3
CONECT      C4D    3 ND4  CHA  C3D
CONECT      NC3    3 C1C  C4C  ZN
CONECT     F21A    1C1FA
CONECT     F21B    1C1FB
CONECT     F21C    1C1FC
CONECT     F21D    1C1FD
CONECT     F22A    1C1FA
CONECT     F22B    1C1FB
CONECT     F22C    1C1FC
CONECT     F22D    1C1FD
CONECT     F23A    1C1FA
CONECT     F23B    1C1FB
CONECT     F23C    1C1FC
CONECT     F23D    1C1FD
CONECT      ZN     4 NA1  NB2  ND4  NC3
CONECT     H2A1    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2D1    1 C2D
CONECT     H3A1    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3D1    1 C3D
END   
HET    7BU             49
HETSYN     7BU [5,10,15,20-Tetrakis(trifluoromethyl)porphinato]zinc(II
HETSYN   2 7BU )
HETNAM     7BU [5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-k
HETNAM   2 7BU appa~4~N~21~,N~22~,N~23~,N~24~]zinc
FORMUL      7BU    C24 H8 F12 N4 Zn1

RESIDUE   7BV     43
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   HA
CONECT      N      2 CA   CAR
CONECT      CB     4 CA   SAO  HB2  HB1
CONECT      SAO    2 CB   CAR
CONECT      CAR    3 N    SAO  CAT
CONECT      CAT    3 CAR  NAN  SAP
CONECT      NAN    2 CAT  CAU
CONECT      SAP    2 CAT  CAV
CONECT      CAV    3 SAP  CAE  CAU
CONECT      CAE    3 CAV  CAS  HAE
CONECT      CAU    3 NAN  CAV  CAD
CONECT      CAD    3 CAU  CAC  HAD
CONECT      CAC    3 CAD  CAS  HAC
CONECT      CAS    3 CAE  CAC  NAW
CONECT      NAW    3 CAS  CAJ  CAK
CONECT      CAJ    4 NAW  CAH  HAN  HAO
CONECT      CAH    4 CAJ  CAF  HAJ  HAK
CONECT      CAF    4 CAH  CAG  HAF  HAG
CONECT      CAG    4 CAF  CAI  HAI  HAH
CONECT      CAI    4 CAG  CAK  HAL  HAM
CONECT      CAK    4 NAW  CAI  HAP  HAQ
CONECT      H1     1 OXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAN    1 CAJ
CONECT      HAO    1 CAJ
CONECT      HAJ    1 CAH
CONECT      HAK    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAF
CONECT      HAI    1 CAG
CONECT      HAH    1 CAG
CONECT      HAL    1 CAI
CONECT      HAM    1 CAI
CONECT      HAP    1 CAK
CONECT      HAQ    1 CAK
END   
HET    7BV             43
HETNAM     7BV (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihy
HETNAM   2 7BV dro-1,3-thiazole-4-carboxylic acid
FORMUL      7BV    C17 H19 N3 O2 S2

RESIDUE   7BW     37
CONECT      C1     4 C2   H22  H23  H21
CONECT      C2     4 C1   C3   C4   C20
CONECT      C3     4 C2   H24  H25  H26
CONECT      C6     4 C7   N5   H30  H29
CONECT      C7     4 C6   O8   H32  H31
CONECT      C10    3 C11  C9   H33
CONECT      C11    3 C10  C12  H34
CONECT      C12    3 C11  C14  F13
CONECT      C14    3 C12  C15  C17
CONECT      C15    2 C14  N16
CONECT      C4     4 C2   N5   H27  H28
CONECT      N5     3 C6   C4   C18
CONECT      O8     2 C7   C9
CONECT      C9     3 C10  O8   C17
CONECT      F13    1 C12
CONECT      N16    1 C15
CONECT      C17    3 C14  C9   H35
CONECT      C18    3 N5   O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C2   C18  H36  H37
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H21    1 C1
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H30    1 C6
CONECT      H29    1 C6
CONECT      H32    1 C7
CONECT      H31    1 C7
CONECT      H33    1 C10
CONECT      H34    1 C11
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H35    1 C17
CONECT      H36    1 C20
CONECT      H37    1 C20
END   
HET    7BW             37
HETNAM     7BW 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)etho
HETNAM   2 7BW xy]-2-fluoranyl-benzenecarbonitrile
FORMUL      7BW    C15 H17 F1 N2 O2

RESIDUE   7BX     25
CONECT      N4     3 C5   S2   H16
CONECT      C5     4 N4   C6   C7   H17
CONECT      C6     4 C5   C7   H19  H18
CONECT      C7     4 C5   C6   H20  H21
CONECT      C8     3 C15  S2   C9
CONECT      C10    3 C11  C9   H23
CONECT      C11    3 C10  C12  H24
CONECT      C12    3 C11  C13  C15
CONECT      C13    2 C12  N14
CONECT      C15    3 C8   C12  H25
CONECT      O1     1 S2
CONECT      S2     4 N4   C8   O1   O3
CONECT      O3     1 S2
CONECT      C9     3 C8   C10  H22
CONECT      N14    1 C13
CONECT      H17    1 C5
CONECT      H19    1 C6
CONECT      H18    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C15
CONECT      H22    1 C9
CONECT      H16    1 N4
END   
HET    7BX             25
HETNAM     7BX 3-cyano-~{N}-cyclopropyl-benzenesulfonamide
FORMUL      7BX    C10 H10 N2 O2 S1

RESIDUE   7BY     57
CONECT      C4     3 C5   N3   CAO
CONECT      C5     3 C4   C6   CAV
CONECT      C6     3 C5   N1   NAI
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAY    4 CAZ  NAX  H1   H2
CONECT      CAZ    4 CAY  CBA  H3   H4
CONECT      CBA    4 CAZ  CBB  H5   H6
CONECT      CBB    4 CBA  NAX  H7   H8
CONECT      NAX    3 CAY  CBB  C2
CONECT      C2     3 N1   N3   NAX
CONECT      CAO    3 C4   CAP  H9
CONECT      CAP    3 CAO  OAQ  CAS
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  H10  H11  H12
CONECT      CAS    3 CAP  OAT  CAV
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT  H13  H14  H15
CONECT      CAV    3 C5   CAS  H16
CONECT      NAI    3 C6   CAH  H17
CONECT      CAH    4 NAI  CAG  H18  H19
CONECT      CAG    4 CAH  CAF  H20  H21
CONECT      CAF    4 CAG  NAE  H22  H23
CONECT      NAE    3 CAF  CAC  H24
CONECT      CAC    3 NAE  OAD  CAB
CONECT      OAD    1 CAC
CONECT      CAB    4 CAC  CAA  H25  H26
CONECT      CAA    4 CAB  H27  H28  H29
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAZ
CONECT      H4     1 CAZ
CONECT      H5     1 CBA
CONECT      H6     1 CBA
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CAO
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 NAI
CONECT      H18    1 CAH
CONECT      H19    1 CAH
CONECT      H20    1 CAG
CONECT      H21    1 CAG
CONECT      H22    1 CAF
CONECT      H23    1 CAF
CONECT      H24    1 NAE
CONECT      H25    1 CAB
CONECT      H26    1 CAB
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    7BY             57
HETNAM     7BY N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl
HETNAM   2 7BY ]amino}propyl)propanamide
FORMUL      7BY    C20 H29 N5 O3

RESIDUE   7BZ     12
CONECT      BN1    3 N1  HN12 HN11
CONECT      N1     3 BN1  C3   C2
CONECT      C3     4 N1   H32  H31  H33
CONECT      C2     4 N1   H23  H22  H21
CONECT     HN12    1 BN1
CONECT     HN11    1 BN1
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H33    1 C3
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H21    1 C2
END   
HET    7BZ             12
HETNAM     7BZ N,N-dimethylboranamine
FORMUL      7BZ    C2 H8 B1 N1

RESIDUE   7C0     36
CONECT      O01    1 C02
CONECT      C02    3 O01  O25  OXT
CONECT      N17    3 C18  H21  H2
CONECT      C18    4 N17  C19  H22  H23
CONECT      C19    4 C18  C20  H24  H25
CONECT      C20    4 C19  C21  H26  H27
CONECT      C21    4 C20  C22  H28  H29
CONECT      C22    4 C21  C26  H30  H31
CONECT      O25    2 C02  C26
CONECT      C26    4 C22  O25  C27  H32
CONECT      C27    3 C26  C28  C33
CONECT      C28    3 C27  C29  H33
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C29  C31  H35
CONECT      C31    3 C30 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C27  C31  H36
CONECT      H21    1 N17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C33
CONECT      H2     1 N17
CONECT      OXT    2 C02  HXT
CONECT      HXT    1 OXT
END   
HET    7C0             36
HETNAM     7C0 (1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate
FORMUL      7C0    C13 H18 Cl1 N1 O3

RESIDUE   7C1     34
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N9   O10
CONECT      C8     3 C5   N9   O11
CONECT      N9     3 C7   C8   C12
CONECT      N20    3 C18 HN20 HN2A
CONECT      O10    1 C7
CONECT      C21    4 C1   H21 H21A H21B
CONECT      O11    1 C8
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 N20  C15  N19
CONECT      N19    2 C18 HN19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
END   
HET    7C1             34
HETSYN     7C1 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benz
HETSYN   2 7C1 ene-1-carboximidamide
HETNAM     7C1 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz
HETNAM   2 7C1 enecarboximidamide
FORMUL      7C1    C16 H13 N3 O2

RESIDUE   7C2     41
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C24  O07  H12
CONECT      C08    3 O07  O23  OXT
CONECT      C24    4 C06  C25  H30  H31
CONECT      C25    4 C24  C26  H32  H33
CONECT      C26    4 C25  C27  H34  H35
CONECT      C27    4 C26  C28  H36  H37
CONECT      C28    4 C27  N29  H38  H39
CONECT      N29    3 C28  H42  H13
CONECT      O07    2 C06  C08
CONECT      O23    1 C08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C28
CONECT      H42    1 N29
CONECT      H13    1 N29
CONECT      OXT    2 C08  HXT
CONECT      HXT    1 OXT
END   
HET    7C2             41
HETNAM     7C2 (6R)-1-aminoundecan-6-yl hydrogen carbonate
FORMUL      7C2    C12 H25 N1 O3

RESIDUE   7C3     21
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     3 C    OA   CB
CONECT      OA     1 CA
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H5
CONECT      CD     4 CG   CE   H6   H7
CONECT      CE     4 CD   NZ   H8   H9
CONECT      NZ     3 CE   H10  H11
CONECT      H1     1 O
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CD
CONECT      H7     1 CD
CONECT      H8     1 CE
CONECT      H9     1 CE
CONECT      H10    1 NZ
CONECT      H11    1 NZ
END   
HET    7C3             21
HETNAM     7C3 6-azanyl-2-oxidanylidene-hexanoic acid
FORMUL      7C3    C6 H11 N1 O3

RESIDUE   7C4    168
CONECT      C10    3 C13  C07  H1
CONECT      C13    3 C10  C14  H2
CONECT      C22    3 C24  C14  H3
CONECT      C24    3 C22  C07  H4
CONECT      C26    4 N02  H5   H6   H7
CONECT      C28    3 N02  O06  C30
CONECT      C01    4 N02  C04  C79  H8
CONECT      N02    3 C26  C28  C01
CONECT      O03    2 C14  C19
CONECT      C04    4 C01  C07  H9   H10
CONECT      N05    3 C30  C36  C38
CONECT      O06    1 C28
CONECT      C07    3 C10  C24  C04
CONECT      N08    3 C39  C44  H11
CONECT      O09    1 C38
CONECT      N11    3 C55  C60  H12
CONECT      O12    1 C44
CONECT      C14    3 C13  C22  O03
CONECT      N15    3 C61  C62  H13
CONECT      O16    1 C47
CONECT      N17    3 C63  C68  C69
CONECT      O18    2 C48  C52
CONECT      C19    4 O03  H14  H15  H16
CONECT      N20    3 C70  C73  C74
CONECT      O21    1 C52
CONECT      O23    2 C54  H17
CONECT      O25    1 C60
CONECT      O27    1 C62
CONECT      O29    1 C69
CONECT      C30    4 C28  N05  C32  H18
CONECT      O31    1 C74
CONECT      C32    4 C30  C34  H19  H20
CONECT      O33    2 C75  H21
CONECT      C34    4 C32  C36  H22  H23
CONECT      O35    2 C77  C79
CONECT      C36    4 N05  C34  H24  H25
CONECT      O37    1 C79
CONECT      C38    3 N05  O09  C39
CONECT      C39    4 N08  C38  C40  H26
CONECT      C40    4 C39  C41  H27  H28
CONECT      C41    4 C40  C42  C43  H29
CONECT      C42    4 C41  H30  H31  H32
CONECT      C43    4 C41  H33  H34  H35
CONECT      C44    3 N08  O12  C45
CONECT      C45    4 C44  C46  C47  H36
CONECT      C46    4 C45  H37  H38  H39
CONECT      C47    3 O16  C45  C48
CONECT      C48    4 O18  C47  C49  H40
CONECT      C49    4 C48  C50  C51  H41
CONECT      C50    4 C49  H42  H43  H44
CONECT      C51    4 C49  H45  H46  H47
CONECT      C52    3 O18  O21  C53
CONECT      C53    4 C52  C54  H48  H49
CONECT      C54    4 O23  C53  C55  H50
CONECT      C55    4 N11  C54  C56  H51
CONECT      C56    4 C55  C57  C58  H52
CONECT      C57    4 C56  H53  H54  H55
CONECT      C58    4 C56  C59  H56  H57
CONECT      C59    4 C58  H58  H59  H60
CONECT      C60    3 N11  O25  C61
CONECT      C61    4 N15  C60  C77  H61
CONECT      C62    3 N15  O27  C63
CONECT      C63    4 N17  C62  C64  H62
CONECT      C64    4 C63  C65  H63  H64
CONECT      C65    4 C64  C66  C67  H65
CONECT      C66    4 C65  H66  H67  H68
CONECT      C67    4 C65  H69  H70  H71
CONECT      C68    4 N17  H72  H73  H74
CONECT      C69    3 N17  O29  C70
CONECT      C70    4 N20  C69  C71  H75
CONECT      C71    4 C70  C72  H76  H77
CONECT      C72    4 C71  C73  H78  H79
CONECT      C73    4 N20  C72  H80  H81
CONECT      C74    3 N20  O31  C75
CONECT      C75    4 O33  C74  C76  H82
CONECT      C76    4 C75  H83  H84  H85
CONECT      C77    4 O35  C61  C78  H86
CONECT      C78    4 C77  H87  H88  H89
CONECT      C79    3 C01  O35  O37
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 N08
CONECT      H12    1 N11
CONECT      H13    1 N15
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 O23
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 O33
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C40
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H33    1 C43
CONECT      H34    1 C43
CONECT      H35    1 C43
CONECT      H36    1 C45
CONECT      H37    1 C46
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C48
CONECT      H41    1 C49
CONECT      H42    1 C50
CONECT      H43    1 C50
CONECT      H44    1 C50
CONECT      H45    1 C51
CONECT      H46    1 C51
CONECT      H47    1 C51
CONECT      H48    1 C53
CONECT      H49    1 C53
CONECT      H50    1 C54
CONECT      H51    1 C55
CONECT      H52    1 C56
CONECT      H53    1 C57
CONECT      H54    1 C57
CONECT      H55    1 C57
CONECT      H56    1 C58
CONECT      H57    1 C58
CONECT      H58    1 C59
CONECT      H59    1 C59
CONECT      H60    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C63
CONECT      H63    1 C64
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C66
CONECT      H68    1 C66
CONECT      H69    1 C67
CONECT      H70    1 C67
CONECT      H71    1 C67
CONECT      H72    1 C68
CONECT      H73    1 C68
CONECT      H74    1 C68
CONECT      H75    1 C70
CONECT      H76    1 C71
CONECT      H77    1 C71
CONECT      H78    1 C72
CONECT      H79    1 C72
CONECT      H80    1 C73
CONECT      H81    1 C73
CONECT      H82    1 C75
CONECT      H83    1 C76
CONECT      H84    1 C76
CONECT      H85    1 C76
CONECT      H86    1 C77
CONECT      H87    1 C78
CONECT      H88    1 C78
CONECT      H89    1 C78
END   
HET    7C4            168
HETNAM     7C4 (2~{S})-~{N}-[(2~{R})-1-[[(3~{S},6~{S},8~{S},12~{S},13~
HETNAM   2 7C4 {R},16~{S},17~{R},20~{S},23~{S})-13-[(2~{S})-butan-2-yl
HETNAM   3 7C4 ]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-m
HETNAM   4 7C4 ethylpropyl)-12-oxidanyl-2,5,7,10,15,19,22-heptakis(oxi
HETNAM   5 7C4 danylidene)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazab
HETNAM   6 7C4 icyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxidany
HETNAM   7 7C4 lidene-pentan-2-yl]-~{N}-methyl-1-[(2~{S})-2-oxidanylpr
HETNAM   8 7C4 opanoyl]pyrrolidine-2-carboxamide
FORMUL      7C4    C57 H89 N7 O15

RESIDUE   7C5     49
CONECT      N1     3 C1   H1   H2
CONECT      N3     2 C13  C11
CONECT      C4     3 C3   O1   N7
CONECT      C5     3 C6   N9   H3
CONECT      C6     3 C5   C17  N10
CONECT      C7     4 C16  O5   H4   H5
CONECT      C8     4 C9   N2   O4   H6
CONECT      C10    4 C9   O2   C16  H7
CONECT      C13    3 N3   N4   H8
CONECT      C15    3 N2   N6   H9
CONECT      C17    3 C6   O5   O6
CONECT      C1     3 N1   N7   N8
CONECT      C2     3 C3   N8   N9
CONECT      C3     3 C4   C2   N10
CONECT      O1     1 C4
CONECT      C9     4 C8   C10  O3   H10
CONECT      O2     2 C10  H11
CONECT      O3     2 C9   H12
CONECT      C11    3 N3   C12  N2
CONECT      C12    3 C11  C14  N6
CONECT      C14    3 C12  N4   N5
CONECT      N2     3 C8   C15  C11
CONECT      N4     2 C13  C14
CONECT      N5     3 C14  H13  H14
CONECT      N6     2 C15  C12
CONECT      N7     2 C4   C1
CONECT      N8     3 C1   C2   H15
CONECT      N9     2 C5   C2
CONECT      N10    2 C6   C3
CONECT      C16    4 C7   C10  O4   H16
CONECT      O4     2 C8   C16
CONECT      O5     2 C7   C17
CONECT      O6     1 C17
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C9
CONECT      H11    1 O2
CONECT      H12    1 O3
CONECT      H13    1 N5
CONECT      H14    1 N5
CONECT      H16    1 C16
CONECT      H15    1 N8
END   
HET    7C5             49
HETNAM     7C5 5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)ade
HETNAM   2 7C5 nosine
FORMUL      7C5    C17 H16 N10 O6

RESIDUE   7C6     47
CONECT      C11    4 C1   H1   H2   H3
CONECT      C1     4 C11  C2   N1   H4
CONECT      C2     4 C1   C3   C9   H5
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C12  C4
CONECT      C12    4 N2   H6   H7   H8
CONECT      C4     3 N2   C5   C8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   N3   H10
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   C8   H11
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C2   C8   C10  H12
CONECT      C10    4 C9   N1   H13  H14
CONECT      N1     3 C1   C10  S1
CONECT      S1     4 N1   O2   O3   C13
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C13    3 S1   C14  C18
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  O4   C16
CONECT      O4     2 C15  C19
CONECT      C19    4 O4   O5   H16  H17
CONECT      O5     2 C19  C16
CONECT      C16    3 C15  O5   C17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C13  C17  H19
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C17
CONECT      H19    1 C18
END   
HET    7C6             47
HETNAM     7C6 (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-
HETNAM   2 7C6 dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]
HETNAM   3 7C6 naphthyridin-4-one
FORMUL      7C6    C19 H19 N3 O5 S1

RESIDUE   7C7     81
CONECT      C32    3 O41  C33  N31
CONECT      O41    1 C32
CONECT      C33    4 C32  C34  H32  H33
CONECT      C34    4 C33  C35  H34  H35
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      O01    1 C02
CONECT      C02    3 O01  C22  N03
CONECT      C22    4 C02  C23  N31  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    3 C23  N25  O30
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H21  H22
CONECT      C27    4 C26  H23  H24  H25
CONECT      C28    4 N25  C29  H26  H27
CONECT      C29    4 C28  H28  H29  H30
CONECT      O30    1 C24
CONECT      N31    3 C32  C22  H31
CONECT      O20    2 C19  C21
CONECT      N03    3 C02  C04  H5
CONECT      C04    4 N03  C05  C19  H6
CONECT      C05    3 C04  O18  N06
CONECT      O18    1 C05
CONECT      C19    4 O20  C04  H13  H14
CONECT      C21    4 O20  H15  H16  H17
CONECT      C11    3 C10  C12  H1
CONECT      C10    3 C11  C09  H2
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H3
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H4
CONECT      N06    3 C05  C07  H7
CONECT      C07    4 N06  C08  H8   H9
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N31
CONECT      H5     1 N03
CONECT      H6     1 C04
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H7     1 N06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C16
CONECT      H12    1 C17
END   
HET    7C7             81
HETNAM     7C7 N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-me
HETNAM   2 7C7 thyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
FORMUL      7C7    C32 H40 N4 O5

RESIDUE   7C8     98
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C16  H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   N1   H9   H10
CONECT      N1     3 C5   C6   C35
CONECT      C6     4 N1   C7   H12  H13
CONECT      C7     4 C6   N2   H14  H15
CONECT      N2     3 C7   C8   C36
CONECT      C8     3 N2   O2   O3
CONECT      O2     1 C8
CONECT      O3     2 C8   C9
CONECT      C9     4 O3   C10  H16  H17
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  CL1  C13
CONECT      CL1    1 C12
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  CL2  C15
CONECT      CL2    1 C14
CONECT      C15    3 C10  C14  H20
CONECT      C16    4 C2   C17  C33  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C18  C20  C33  H26
CONECT      C20    4 C19  C21  C30  H27
CONECT      C21    4 C20  O4   C22  H28
CONECT      O4     2 C21  H29
CONECT      C22    4 C21  C23  H30  H31
CONECT      C23    4 C22  C24  C28  H32
CONECT      C24    4 C23  C25  H33  H34
CONECT      C25    4 C24  O5   C26  H35
CONECT      O5     2 C25  H36
CONECT      C26    4 C25  C27  H37  H38
CONECT      C27    4 C26  C28  H39  H40
CONECT      C28    4 C23  C27  C29  C30
CONECT      C29    4 C28  H41  H42  H43
CONECT      C30    4 C20  C28  C31  H44
CONECT      C31    4 C30  C32  H45  H46
CONECT      C32    4 C31  C33  H47  H48
CONECT      C33    4 C16  C19  C32  C34
CONECT      C34    4 C33  H49  H50  H51
CONECT      C35    4 N1   C36  H52  H53
CONECT      C36    4 N2   C35  H54  H55
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 O4
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C25
CONECT      H36    1 O5
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C29
CONECT      H44    1 C30
CONECT      H45    1 C31
CONECT      H46    1 C31
CONECT      H47    1 C32
CONECT      H48    1 C32
CONECT      H49    1 C34
CONECT      H50    1 C34
CONECT      H51    1 C34
CONECT      H52    1 C35
CONECT      H53    1 C35
CONECT      H54    1 C36
CONECT      H55    1 C36
END   
HET    7C8             98
HETNAM     7C8 [3,5-bis(chloranyl)phenyl]methyl 4-[(4~{R})-4-[(3~{R},5
HETNAM   2 7C8 ~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,
HETNAM   3 7C8 13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,
HETNAM   4 7C8 15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-
HETNAM   5 7C8 17-yl]pentyl]piperazine-1-carboxylate
FORMUL      7C8    C36 H54 Cl2 N2 O4

RESIDUE   7C9     17
CONECT      O20    2 C19  C21
CONECT      N03    3 C04  H5   H2
CONECT      C04    4 N03  C05  C19  H6
CONECT      C05    3 C04  O18  OXT
CONECT      O18    1 C05
CONECT      C19    4 O20  C04  H13  H14
CONECT      C21    4 O20  H15  H16  H17
CONECT      H5     1 N03
CONECT      H6     1 C04
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H2     1 N03
CONECT      OXT    2 C05  HXT
CONECT      HXT    1 OXT
END   
HET    7C9             17
HETNAM     7C9 O-methyl-L-serine
FORMUL      7C9    C4 H9 N1 O3

RESIDUE   7CA     69
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   O2   C9
CONECT      O2     2 C8   C12
CONECT      C9     3 C8   C10  O5
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 O2   C11  C16
CONECT      O3     1 C10
CONECT      C13    3 C11  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O10
CONECT      C16    3 C12  C15  C17
CONECT      O4     2 C13  HO4
CONECT      O10    2 C15 HO10
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      O5     2 C9   C22
CONECT      C22    4 O5   O6   C23  H22
CONECT      O6     2 C22  C26
CONECT      C23    4 C22  O7   C24  H23
CONECT      O7     2 C23  HO7
CONECT      C24    4 C23  O8   C25  H24
CONECT      O8     2 C24  HO8
CONECT      C25    4 C24  O9   C26  H25
CONECT      O9     2 C25  HO9
CONECT      C26    4 O6   C25  C27  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT     HO10    1 O10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO7    1 O7
CONECT      H24    1 C24
CONECT      HO8    1 O8
CONECT      H25    1 C25
CONECT      HO9    1 O9
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    7CA             69
HETSYN     7CA ICARISID II
HETNAM     7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-O
HETNAM   2 7CA XO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
FORMUL      7CA    C27 H32 O10

RESIDUE   7CB     22
CONECT      O1     1 S
CONECT      S      4 O1   O    N1   C7
CONECT      O      1 S
CONECT      N1     3 S    H1   H2
CONECT      C7     3 S    C8   C6
CONECT      C8     3 C7   C    H3
CONECT      C      3 C8   C1   H4
CONECT      C6     3 C7   C2   C5
CONECT      C2     3 C6   C1   C3
CONECT      C1     3 C    C2   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   N    H7
CONECT      N      2 C4   C3
CONECT      C3     3 C2   N    H8
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C8
CONECT      H4     1 C
CONECT      H5     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C3
END   
HET    7CB             22
HETNAM     7CB isoquinoline-5-sulfonamide
FORMUL      7CB    C9 H8 N2 O2 S1

RESIDUE   7CC     29
CONECT      O01    1 C02
CONECT      C02    3 O01  C22  OXT
CONECT      C22    4 C02  C23  N31  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    3 C23  N25  O30
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H21  H22
CONECT      C27    4 C26  H23  H24  H25
CONECT      C28    4 N25  C29  H26  H27
CONECT      C29    4 C28  H28  H29  H30
CONECT      O30    1 C24
CONECT      N31    3 C22  H31  H2
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N31
CONECT      H2     1 N31
CONECT      OXT    2 C02  HXT
CONECT      HXT    1 OXT
END   
HET    7CC             29
HETNAM     7CC N,N-diethyl-L-asparagine
FORMUL      7CC    C8 H16 N2 O3

RESIDUE   7CD     23
CONECT      C11    3 C10  C12  H1
CONECT      C10    3 C11  C09  H2
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H3
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H4
CONECT      N06    3 C07  H7   H5
CONECT      C07    4 N06  C08  H8   H9
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H7     1 N06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H5     1 N06
END   
HET    7CD             23
HETNAM     7CD 1-(naphthalen-1-yl)methanamine
FORMUL      7CD    C11 H11 N1

RESIDUE   7CE     37
CONECT      C16    4 O1  H161 H162 H163
CONECT      O1     2 C16  C11
CONECT      C11    3 O1   C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  N3
CONECT      N3     3 C10  C2   H3
CONECT      C2     3 N3   N    C3
CONECT      N      2 C2   C1
CONECT      C1     3 N    C    H1
CONECT      C3     3 C2   C4   HA
CONECT      C4     3 C3   N1   C
CONECT      N1     3 C4   C5   HB
CONECT      C5     3 N1   C6   C7
CONECT      C6     3 C5   C    H6
CONECT      C      3 C1   C4   C6
CONECT      C7     3 C5   C9   O
CONECT      C9     3 C7   N2   H9
CONECT      N2     2 C9   C8
CONECT      C8     3 N2   O    H8
CONECT      O      2 C7   C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H3     1 N3
CONECT      HA     1 C3
CONECT      H1     1 C1
CONECT      HB     1 N1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    7CE             37
HETNAM     7CE N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-
HETNAM   2 7CE c]pyridin-6-amine
FORMUL      7CE    C17 H14 N4 O2

RESIDUE   7CF     97
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C16  H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   H9
CONECT      C6     4 N1   C35  C7   H10
CONECT      N2     3 C8   C35  C37
CONECT      C8     3 N2   O2   O3
CONECT      O2     1 C8
CONECT      O3     2 C8   C9
CONECT      C9     4 O3   C10  H11  H12
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  CL1  C13
CONECT      CL1    1 C12
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  CL2  C15
CONECT      CL2    1 C14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C2   C17  C33  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    4 C17  C19  H19  H20
CONECT      C19    4 C18  C20  C33  H21
CONECT      C20    4 C19  C21  C30  H22
CONECT      C21    4 C20  O4   C22  H23
CONECT      O4     2 C21  H24
CONECT      C22    4 C21  C23  H25  H26
CONECT      C23    4 C22  C24  C28  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  O5   C26  H30
CONECT      O5     2 C25  H31
CONECT      C26    4 C25  C27  H32  H33
CONECT      C27    4 C26  C28  H34  H35
CONECT      C28    4 C23  C27  C29  C30
CONECT      C29    4 C28  H36  H37  H38
CONECT      C30    4 C20  C28  C31  H39
CONECT      C31    4 C30  C32  H40  H41
CONECT      C32    4 C31  C33  H42  H43
CONECT      C33    4 C16  C19  C32  C34
CONECT      C34    4 C33  H44  H45  H46
CONECT      C35    4 C6   N2   H47  H48
CONECT      C7     4 C6   C37  H49  H50
CONECT      C37    4 N2   C7   H51  H52
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N1
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 O4
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 O5
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C29
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C34
CONECT      H47    1 C35
CONECT      H48    1 C35
CONECT      H49    1 C7
CONECT      H50    1 C7
CONECT      H51    1 C37
CONECT      H52    1 C37
END   
HET    7CF             97
HETNAM     7CF [3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-
HETNAM   2 7CF [(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17
HETNAM   3 7CF ~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,
HETNAM   4 7CF 11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phe
HETNAM   5 7CF nanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylat
HETNAM   6 7CF e
FORMUL      7CF    C36 H52 Cl2 N2 O5

RESIDUE   7CG     38
CONECT      C10    3 C03  C08 H101
CONECT      C13    3 C12  C14 H131
CONECT      C17    4 C16  C18 H171 H172
CONECT      C21    3 C22  C14 H211
CONECT      C22    3 C21  C23 H221
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N11  O24
CONECT      C03    3 C10  S02  C04
CONECT      C04    3 C03  BR1  C06
CONECT      BR1    1 C04
CONECT      C06    3 C04  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C10  C07  BR2
CONECT      BR2    1 C08
CONECT      N11    3 S02  C12 H111
CONECT      C12    3 C13  N11  C23
CONECT      C14    3 C13  C21  N15
CONECT      N15    3 C14  C16  C19
CONECT      C16    4 C17  N15 H161 H162
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    3 N15  C18  O20
CONECT      O20    1 C19
CONECT      C23    3 C22  C12 H231
CONECT      O24    1 S02
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H231    1 C23
CONECT     H111    1 N11
END   
HET    7CG             38
HETNAM     7CG 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1
HETNAM   2 7CG -sulfonamide
FORMUL      7CG    C16 H14 Br2 N2 O3 S1

RESIDUE   7CH     35
CONECT      O2P    1 P
CONECT      P      4 O2P  O1P  O3'  O5'
CONECT      O1P    2 P    H1
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C4'  C2'  H2
CONECT      C4'    4 C3'  C5'  O4'  H3
CONECT      C5'    4 C4'  O5'  H4   H5
CONECT      O5'    2 P    C5'
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 C2'  O4'  N9   H8
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H9
CONECT      C8     3 N9   C7   H10
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H12  H13
xxCONECT      H1     1 O1P
CONECT      H2     1 C3'
CONECT      H3     1 C4'
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C2
CONECT      H12    1 N6
CONECT      H13    1 N6
END   
HET    7CH             35
HETSYN     7CH 7-CH-cAMP
HETNAM     7CH (2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidi
HETNAM   2 7CH n-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine
HETNAM   3 7CH -2,7-diol 2-oxide
FORMUL      7CH    C11 H13 N4 O6 P1

RESIDUE   7CI     33
CONECT      C1     4 N1   O1   C9   H1
CONECT      N1     3 C1   C2   C7
CONECT      O1     2 C1   C11
CONECT      C2     3 N1   N2   C5
CONECT      N2     2 C2   C3
CONECT      O2     2 C9   HO2
CONECT      C3     3 N2   N3   H3
CONECT      N3     3 C3   C4   HN3
CONECT      O3     2 C10  HO3
CONECT      C4     3 N3   C5   O5
CONECT      N4     1 C8
CONECT      C5     3 C2   C4   C6
CONECT      O5     1 C4
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 N1   C6   H7
CONECT      C8     2 N4   C6
CONECT      C9     4 C1   O2   C10  H9
CONECT      C10    4 O3   C9   C11  H10
CONECT      C11    4 O1   C10  C12  H11
CONECT      C12    4 C11  O4  H122 H121
CONECT      O4     2 C12  HO4
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      HO4    1 O4
END   
HET    7CI             33
HETNAM     7CI 7-cyano-7-deazainosine
FORMUL      7CI    C12 H12 N4 O5

RESIDUE   7CJ     38
CONECT      C10    4 C09  C11 H102 H101
CONECT      C13    3 C06  C14 H131
CONECT      C15    3 C04  C14 H151
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C22  C19  F21
CONECT      C22    3 C20  C16 H221
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C16  O23
CONECT      N03    3 S02  C04 H031
CONECT      C04    3 C15  N03  C05
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C13  C05  N07
CONECT      N07    3 C06  C08  C11
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    4 C10  C08 H091 H092
CONECT      C11    3 C10  N07  O12
CONECT      O12    1 C11
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C17  C22  S02
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      F21    1 C20
CONECT      O23    1 S02
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H221    1 C22
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H031    1 N03
END   
HET    7CJ             38
HETNAM     7CJ 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-su
HETNAM   2 7CJ lfonamide
FORMUL      7CJ    C16 H15 F1 N2 O3 S1

RESIDUE   7CK     40
CONECT      O27    2 C25 HO27
CONECT      O26    1 C25
CONECT      C25    3 O27  O26  C7
CONECT      C7     3 C25  N6   C22
CONECT      N6     3 C7   C5   HN6
CONECT      C22    3 C7   C21  C23
CONECT      C21    3 C22  C18  C20
CONECT      C18    3 C21  N12  C17
CONECT      N12    3 C18  C19 HN12
CONECT      C19    3 N12  C20  C11
CONECT      C20    3 C21  C19  C8
CONECT      C8     3 C20  C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C19  C10  H11
CONECT      O24    2 C5  HO24
CONECT      C5     3 N6   O24  C23
CONECT      C23    3 C22  C5   C16
CONECT      C16    3 C23  C17  C15
CONECT      C17    3 C18  C16  N13
CONECT      N13    3 C17  C14 HN13
CONECT      C14    3 N13  C15  C1
CONECT      C15    3 C16  C14  C4
CONECT      C4     3 C15  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C14  C2   H1
CONECT     HO27    1 O27
CONECT     HO24    1 O24
CONECT     HN13    1 N13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN12    1 N12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN6    1 N6
END   
HET    7CK             40
HETSYN     7CK 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]C
HETSYN   2 7CK ARBAZOLE-5-CARBOXYLIC ACID
HETNAM     7CK 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrro
HETNAM   2 7CK lo[3,4-c]carbazole
FORMUL      7CK    C21 H13 N3 O3

RESIDUE   7CL     17
CONECT      CL1    1 C1
CONECT      C1     4 CL1  C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
END   
HET    7CL             17
HETNAM     7CL 1-chloropentane
FORMUL      7CL    C5 H11 Cl1

RESIDUE   7CM     38
CONECT      C13    3 C12  C14 H131
CONECT      C17    4 C16  C18 H171 H172
CONECT      C21    3 C22  C14 H211
CONECT      C22    3 C21  C23 H221
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N11  O24
CONECT      C03    3 S02  C04  C06
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C09 H051
CONECT      C06    3 C03  C07 H061
CONECT      C07    3 C06  CL1  C09
CONECT      CL1    1 C07
CONECT      C09    3 C05  C07  F10
CONECT      F10    1 C09
CONECT      N11    3 S02  C12 H111
CONECT      C12    3 C13  N11  C23
CONECT      C14    3 C13  C21  N15
CONECT      N15    3 C14  C16  C19
CONECT      C16    4 C17  N15 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 N15  C18  O20
CONECT      O20    1 C19
CONECT      C23    3 C22  C12 H231
CONECT      O24    1 S02
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H111    1 N11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
END   
HET    7CM             38
HETNAM     7CM 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]ben
HETNAM   2 7CM zene-1-sulfonamide
FORMUL      7CM    C16 H14 Cl1 F1 N2 O3 S1

RESIDUE   7CN     36
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    3 C06  C14  H3
CONECT      C15    3 C04  C14  H4
CONECT      C17    3 C16  C18  H5
CONECT      C20    3 C22  C19  BR1
CONECT      C22    3 C20  C16  H6
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C16  O23
CONECT      N03    3 S02  C04  H7
CONECT      C04    3 C15  N03  C05
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C13  C05  N07
CONECT      N07    3 C06  C08  C11
CONECT      C08    3 N07  C09  H9
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  N07  O12
CONECT      O12    1 C11
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C17  C22  S02
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C20  C18  H13
CONECT      BR1    1 C20
CONECT      O23    1 S02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 N03
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C19
END   
HET    7CN             36
HETNAM     7CN 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]b
HETNAM   2 7CN enzene-1-sulfonamide
FORMUL      7CN    C16 H13 Br1 N2 O3 S1

RESIDUE   7CO     38
CONECT      C13    3 C12  C14 H131
CONECT      C17    4 C16  C18 H172 H171
CONECT      C21    3 C22  C14 H211
CONECT      C22    3 C21  C23 H221
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N11  O24
CONECT      C03    3 S02  C04  C09
CONECT      C04    3 C03  F05  C06
CONECT      F05    1 C04
CONECT      C06    3 C04  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C03  C08  F10
CONECT      F10    1 C09
CONECT      N11    3 S02  C12 H111
CONECT      C12    3 C13  N11  C23
CONECT      C14    3 C13  C21  N15
CONECT      N15    3 C14  C16  C19
CONECT      C16    4 C17  N15 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 N15  C18  O20
CONECT      O20    1 C19
CONECT      C23    3 C22  C12 H231
CONECT      O24    1 S02
CONECT     H131    1 C13
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H111    1 N11
END   
HET    7CO             38
HETNAM     7CO 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-
HETNAM   2 7CO 1-sulfonamide
FORMUL      7CO    C16 H14 F2 N2 O3 S1

RESIDUE   7CP     43
CONECT      C1L    4 C1J  C1Y  H1L H1LA
CONECT      C1J    4 C1L  N1W  H1J H1JA
CONECT      N1W    3 C1J  C1A  C1K
CONECT      C1A    4 N1W  H1A H1AA H1AB
CONECT      C1K    4 N1W  C1M  H1K H1KA
CONECT      C1M    4 C1K  C1Y  H1M H1MA
CONECT      C1Y    4 C1L  C1M  N1N  C1V
CONECT      N1N    3 C1Y  C1O HN1N
CONECT      C1O    3 N1N  O1D  C1R
CONECT      O1D    1 C1O
CONECT      C1R    3 C1O  N1X  C1S
CONECT      N1X    3 C1R  C1B  C1U
CONECT      C1B    4 N1X  H1B H1BA H1BB
CONECT      C1U    3 N1X  C1Q  C1T
CONECT      C1Q    3 C1U CL1F  C1P
CONECT     CL1F    1 C1Q
CONECT      C1P    3 C1Q CL1E  C1H
CONECT     CL1E    1 C1P
CONECT      C1H    3 C1P  C1I  H1H
CONECT      C1I    3 C1H  C1T  H1I
CONECT      C1T    3 C1U  C1I  C1S
CONECT      C1S    3 C1R  C1T  C1V
CONECT      C1V    4 C1Y  C1S  C1G  H1V
CONECT      C1G    2 C1V  N1C
CONECT      N1C    1 C1G
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     HN1N    1 N1N
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1V    1 C1V
END   
HET    7CP             43
HETNAM     7CP (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr
HETNAM   2 7CP ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
FORMUL      7CP    C18 H18 Cl2 N4 O1

RESIDUE   7CQ     44
CONECT      N12    3 C13  S02 H121
CONECT      C13    3 N12  C24  C14
CONECT      C15    3 C22  C14  N16
CONECT      C17    4 N16  C18 H172 H171
CONECT      C20    3 N16  C19  O21
CONECT      C22    3 C15  C23 H221
CONECT      C24    3 C13  C23 H241
CONECT      O01    2 S02  H1
CONECT      S02    4 N12  O01  C03  O25
CONECT      C03    3 S02  C04  C11
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05 H061 H062 H063
CONECT      C07    3 C04  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  BR1  C11
CONECT      BR1    1 C09
CONECT      C11    3 C03  C09 H111
CONECT      C14    3 C13  C15 H141
CONECT      N16    3 C15  C17  C20
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C20  C18 H191 H192
CONECT      O21    1 C20
CONECT      C23    3 C22  C24 H231
CONECT      O25    2 S02  H2
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT      H1     1 O01
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT      H2     1 O25
CONECT     H121    1 N12
END   
HET    7CQ             44
HETNAM     7CQ 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)ben
HETNAM   2 7CQ zenesulfonamide
FORMUL      7CQ    C17 H19 Br1 N2 O4 S1

RESIDUE   7CR     55
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   N    H3   H4
CONECT      C3     4 C4   N    H5   H6
CONECT      C4     4 C3   N1   H7   H8
CONECT      C5     4 C6   N1   H9   H10
CONECT      C6     4 C5   N    H11  H12
CONECT      C8     4 O2   C9   H13  H14
CONECT      C10    3 C11  C9   H15
CONECT      C11    3 C10  C12  CL
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C16  C21  C
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C19    3 O3   N2   O4
CONECT      C20    3 C21  O4   C18
CONECT      C21    3 C15  C20  H19
CONECT      CL1    1 C13
CONECT      O3     1 C19
CONECT      N2     3 C19  C18  H20
CONECT      O4     2 C19  C20
CONECT      C18    3 C17  C20  N2
CONECT      C      4 C1   C15  O    H21
CONECT      O      2 C    H22
CONECT      N      3 C2   C3   C6
CONECT      N1     3 C4   C5   C7
CONECT      C7     3 N1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C8   C7
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C13  C9   H24
CONECT      CL     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C21
CONECT      H20    1 N2
CONECT      H21    1 C
CONECT      H22    1 O
CONECT      H24    1 C14
END   
HET    7CR             55
HETNAM     7CR [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-
HETNAM   2 7CR 3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]pip
HETNAM   3 7CR erazine-1-carboxylate
FORMUL      7CR    C22 H23 Cl2 N3 O5

RESIDUE   7CS     40
CONECT      C12    3 C9   C11  C16
CONECT      O4     1 C9
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     3 C12  O4   O3
CONECT      C11    3 C12  N10  H11
CONECT      O3     2 C9   C3
CONECT      C7     4 C6   C1   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      N1     3 C8   C5   C1
CONECT      C5     4 C6   N1   C4   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C1     4 C7   N1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C4   C2   H3
CONECT      C13    3 N14  C18  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N10
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N10    3 C11  C15 HN10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN10    1 N10
END   
HET    7CS             40
HETNAM     7CS (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROL
HETNAM   2 7CS O[2,3-B]PYRIDINE-3-CARBOXYLATE
FORMUL      7CS    C16 H19 N3 O2

RESIDUE   7CT     25
CONECT      O1     1 S
CONECT      C7     3 C8   C6   H1
CONECT      C8     3 C7   N1   H2
CONECT      C9     3 N1   C5   H3
CONECT      N1     2 C8   C9
CONECT      N      3 C    S    H4
CONECT      C2     3 C3   C1   H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      O      1 S
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C7   C5   C1
CONECT      C1     3 C2   C6   S
CONECT      C      4 N    H8   H9   H10
CONECT      S      4 O1   N    O    C1
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 N
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    7CT             25
HETNAM     7CT ~{N}-methylisoquinoline-5-sulfonamide
FORMUL      7CT    C10 H10 N2 O2 S1

RESIDUE   7CU     41
CONECT      C      3 N    C1   C5
CONECT      N      2 C    C4
CONECT      O      1 C5
CONECT      C1     3 C    N2   C10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N6
CONECT      C4     3 N    C3   H1
CONECT      C5     3 C    O    N20
CONECT      N6     3 C3   C7   H2
CONECT      C7     4 N6   C8   H3   H4
CONECT      C8     4 C7   N9   C11  H5
CONECT      N9     3 C8   H6   H7
CONECT      C10    3 C1   N12  C15
CONECT      C11    4 C8   H9   H10  H11
CONECT      N12    3 C10  C13  H12
CONECT      C13    3 N12  C14  C16
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C10  C14  H13
CONECT      C16    3 C13  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C14  C18  H17
CONECT      N20    3 C5   H18  H19
CONECT      H1     1 C4
CONECT      H2     1 N6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 N9
CONECT      H7     1 N9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 N20
CONECT      H19    1 N20
END   
HET    7CU             41
HETNAM     7CU 5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine
HETNAM   2 7CU -2-carboxamide
FORMUL      7CU    C16 H18 N6 O1

RESIDUE   7CV     29
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O2     2 C2   C24
CONECT      O3     2 C3   C27
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C24    4 O2   H10  H11  H12
CONECT      C27    4 O3   H13  H14  H15
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO4    1 O4
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      HO1    1 O1
END   
HET    7CV             29
HETSYN     7CV 6-deoxy-2,3-di-O-methyl-alpha-L-mannose; 6-deoxy-2,3-di
HETSYN   2 7CV -O-methyl-L-mannose; 6-deoxy-2,3-di-O-methyl-mannose
HETNAM     7CV 6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose
FORMUL      7CV    C8 H16 O5

RESIDUE   7CW     93
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C16  H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   H9
CONECT      C6     4 N1   C7   H10  H11
CONECT      C7     4 C6   N2   H12  H13
CONECT      N2     3 C7   C8   H14
CONECT      C8     3 N2   O2   O3
CONECT      O2     1 C8
CONECT      O3     2 C8   C9
CONECT      C9     4 O3   C10  H15  H16
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  CL1  C13
CONECT      CL1    1 C12
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  CL2  C15
CONECT      CL2    1 C14
CONECT      C15    3 C10  C14  H19
CONECT      C16    4 C2   C17  C33  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  C33  H25
CONECT      C20    4 C19  C21  C30  H26
CONECT      C21    4 C20  O4   C22  H27
CONECT      O4     2 C21  H28
CONECT      C22    4 C21  C23  H29  H30
CONECT      C23    4 C22  C24  C28  H31
CONECT      C24    4 C23  C25  H32  H33
CONECT      C25    4 C24  O5   C26  H34
CONECT      O5     2 C25  H35
CONECT      C26    4 C25  C27  H36  H37
CONECT      C27    4 C26  C28  H38  H39
CONECT      C28    4 C23  C27  C29  C30
CONECT      C29    4 C28  H40  H41  H42
CONECT      C30    4 C20  C28  C31  H43
CONECT      C31    4 C30  C32  H44  H45
CONECT      C32    4 C31  C33  H46  H47
CONECT      C33    4 C16  C19  C32  C34
CONECT      C34    4 C33  H48  H49  H50
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N1
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 N2
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 O4
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 O5
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 C32
CONECT      H47    1 C32
CONECT      H48    1 C34
CONECT      H49    1 C34
CONECT      H50    1 C34
END   
HET    7CW             93
HETNAM     7CW [3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(
HETNAM   2 7CW 3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{
HETNAM   3 7CW R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11
HETNAM   4 7CW ,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phena
HETNAM   5 7CW nthren-17-yl]pentanoyl]amino]ethyl]carbamate
FORMUL      7CW    C34 H50 Cl2 N2 O5

RESIDUE   7CY     34
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H2
CONECT      O2'    2 C2'  H3
CONECT      C2'    4 O2'  C3'  C1'  H4
CONECT      C3'    4 C2'  O3'  C4'  H5
CONECT      O3'    2 C3'  H6
CONECT      C4'    4 C3'  C5'  C6'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      C1'    4 C2'  C6'  N9   H11
CONECT      C6'    4 C4'  C1'  H12  H13
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 O2'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
CONECT      H11    1 C1'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
CONECT      H14    1 N6
CONECT      H15    1 N6
END   
HET    7CY             34
HETSYN     7CY Aristeromycin
HETNAM     7CY (1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethy
HETNAM   2 7CY l)cyclopentane-1,2-diol
FORMUL      7CY    C11 H15 N5 O3

RESIDUE   7CZ     15
CONECT      SAH    1 CAF
CONECT      CAF    3 SAH  CAG  CAE
CONECT      CAG    3 CAF  CAD  H1
CONECT      CAD    3 CAG  CAC  H2
CONECT      CAC    3 CAD  CAB  H3
CONECT      CAB    3 CAC  CAA  H4
CONECT      CAA    3 CAB  CAE  H5
CONECT      CAE    3 CAF  CAA  OAI
CONECT      OAI    2 CAE  H6
CONECT      H1     1 CAG
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAB
CONECT      H5     1 CAA
CONECT      H6     1 OAI
END   
HET    7CZ             15
HETNAM     7CZ 2-hydroxycyclohepta-2,4,6-triene-1-thione
FORMUL      7CZ    C7 H6 O1 S1

RESIDUE   7D0     37
CONECT      CAN    3 CAP  CAM  H1
CONECT      CAP    3 CAN  FAE  CAO
CONECT      FAE    1 CAP
CONECT      CAO    3 CAP  CAS  H2
CONECT      CAS    3 CAO  FAF  CAR
CONECT      FAF    1 CAS
CONECT      CAR    3 CAS  CAM  H3
CONECT      CAM    3 CAN  CAR  OAL
CONECT      OAL    2 CAM  CAD
CONECT      CAD    4 OAL  CAH  CAC  H4
CONECT      CAH    4 CAD  CAI  CAG  H5
CONECT      CAI    4 CAH  CAG  H6   H7
CONECT      CAG    4 CAH  CAI  CAQ  CAA
CONECT      CAQ    4 CAG  OAT  H8   H9
CONECT      OAT    2 CAQ  H10
CONECT      CAA    4 CAG  OAU  CAB  H11
CONECT      OAU    2 CAA  H12
CONECT      CAB    4 CAA  OAJ  CAC  H13
CONECT      OAJ    2 CAB  H14
CONECT      CAC    4 CAD  CAB  OAK  H15
CONECT      OAK    2 CAC  H16
CONECT      H1     1 CAN
CONECT      H2     1 CAO
CONECT      H3     1 CAR
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 OAT
CONECT      H11    1 CAA
CONECT      H12    1 OAU
CONECT      H13    1 CAB
CONECT      H14    1 OAJ
CONECT      H15    1 CAC
CONECT      H16    1 OAK
END   
HET    7D0             37
HETNAM     7D0 (1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluora
HETNAM   2 7D0 nyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3
HETNAM   3 7D0 ,4-triol
FORMUL      7D0    C14 H16 F2 O5

RESIDUE   7D1     22
CONECT      O4     2 C4   H1
CONECT      C4     4 O4   C5   C3   H2
CONECT      C5     4 C4   C6   O5   H3
CONECT      C6     4 C5   O6   H4   H5
CONECT      O6     2 C6   H6
CONECT      C3     4 C4   O3   C2   H7
CONECT      O3     2 C3   H8
CONECT      C2     4 C3   C1   H9   H10
CONECT      C1     4 C2   O5   H11  H12
CONECT      O5     2 C5   C1
CONECT      H1     1 O4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O6
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    7D1             22
HETSYN     7D1 (2~{R},3~{S},4~{R})-2-(hydroxymethyl)oxane-3,4-diol; 1,
HETSYN   2 7D1 2-dideoxy-D-mannopyranose
HETNAM     7D1 1,5-anhydro-2-deoxy-D-arabino-hexitol
FORMUL      7D1    C6 H12 O4

RESIDUE   7D2     27
CONECT      OAJ    2 CAL  H1
CONECT      CAL    4 OAJ  CAI  CAC  H2
CONECT      CAI    4 CAL  OAA  CAG  H3
CONECT      OAA    2 CAI  H4
CONECT      CAG    4 CAI  OAD  CAM  H5
CONECT      OAD    2 CAG  H6
CONECT      CAM    4 CAG  OAE  CAB  H7
CONECT      OAE    2 CAM  H8
CONECT      CAB    4 CAM  CAH  CAC  H9
CONECT      CAH    4 CAB  CAC  H10  H11
CONECT      CAC    4 CAL  CAB  CAH  CAF
CONECT      CAF    4 CAC  OAK  H12  H13
CONECT      OAK    2 CAF  H14
CONECT      H1     1 OAJ
CONECT      H2     1 CAL
CONECT      H3     1 CAI
CONECT      H4     1 OAA
CONECT      H5     1 CAG
CONECT      H6     1 OAD
CONECT      H7     1 CAM
CONECT      H8     1 OAE
CONECT      H9     1 CAB
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 OAK
END   
HET    7D2             27
HETNAM     7D2 (1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)
HETNAM   2 7D2 bicyclo[4.1.0]heptane-2,3,4,5-tetrol
FORMUL      7D2    C8 H14 O5

RESIDUE   7D3     41
CONECT      C01    3 N02  N06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  N10
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  N06  N07
CONECT      N06    2 C01  C05
CONECT      N07    3 C05  H2   H3
CONECT      N08    2 C04  C09
CONECT      C09    3 N08  N10  H4
CONECT      N10    3 C03  C09  C11
CONECT      C11    4 N10  C12  O14  H5
CONECT      C12    4 C11  C13  C29  H6
CONECT      C13    4 C12  O14  C15  H7
CONECT      O14    2 C11  C13
CONECT      C15    4 C13  O16  H8   H9
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H10
CONECT      O19    1 P17
CONECT      O20    2 P17  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    1 P21
CONECT      O23    2 P21  H11
CONECT      O24    2 P21  H12
CONECT      C29    4 C12  O30  H13  H14
CONECT      O30    2 C29  H15
CONECT      H1     1 C01
CONECT      H2     1 N07
CONECT      H3     1 N07
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
xxCONECT      H10    1 O18
xxCONECT      H11    1 O23
xxCONECT      H12    1 O24
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 O30
END   
HET    7D3             41
HETSYN     7D3 oxetanocin A diphosphate
HETNAM     7D3 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)
HETNAM   2 7D3 oxetan-2-yl]methyl trihydrogen diphosphate
FORMUL      7D3    C10 H15 N5 O9 P2

RESIDUE   7D4     46
CONECT      C01    3 N02  N06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  N10
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  N06  N07
CONECT      N06    2 C01  C05
CONECT      N07    3 C05  H2   H3
CONECT      N08    2 C04  C09
CONECT      C09    3 N08  N10  H4
CONECT      N10    3 C03  C09  C11
CONECT      C11    4 N10  C12  O14  H5
CONECT      C12    4 C11  C13  C29  H6
CONECT      C13    4 C12  O14  C15  H7
CONECT      O14    2 C11  C13
CONECT      C15    4 C13  O16  H8   H9
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H10
CONECT      O19    1 P17
CONECT      O20    2 P17  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    1 P21
CONECT      O23    2 P21  H11
CONECT      O24    2 P21  P25
CONECT      P25    4 O24  O26  O27  O28
CONECT      O26    1 P25
CONECT      O27    2 P25  H12
CONECT      O28    2 P25  H13
CONECT      C29    4 C12  O30  H14  H15
CONECT      O30    2 C29  H16
CONECT      H1     1 C01
CONECT      H2     1 N07
CONECT      H3     1 N07
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
xxCONECT      H10    1 O18
xxCONECT      H11    1 O23
xxCONECT      H12    1 O27
xxCONECT      H13    1 O28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 O30
END   
HET    7D4             46
HETSYN     7D4 oxetanocin A triphosphate
HETNAM     7D4 [[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxym
HETNAM   2 7D4 ethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphon
HETNAM   3 7D4 o hydrogen phosphate
FORMUL      7D4    C10 H16 N5 O12 P3

RESIDUE   7D5     36
CONECT      C01    3 N02  N06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  N10
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  N06  N07
CONECT      N06    2 C01  C05
CONECT      N07    3 C05  H2   H3
CONECT      N08    2 C04  C09
CONECT      C09    3 N08  N10  H4
CONECT      N10    3 C03  C09  C11
CONECT      C11    4 N10  C12  O14  H5
CONECT      C12    4 C11  C13  C29  H6
CONECT      C13    4 C12  O14  C15  H7
CONECT      O14    2 C11  C13
CONECT      C15    4 C13  O16  H8   H9
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    1 P17
CONECT      O19    2 P17  H10
CONECT      O20    2 P17  H11
CONECT      C29    4 C12  O30  H12  H13
CONECT      O30    2 C29  H14
CONECT      H1     1 C01
CONECT      H2     1 N07
CONECT      H3     1 N07
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
xxCONECT      H10    1 O19
xxCONECT      H11    1 O20
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 O30
END   
HET    7D5             36
HETSYN     7D5 oxetanocin A monophosphate
HETNAM     7D5 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)
HETNAM   2 7D5 oxetan-2-yl]methyl dihydrogen phosphate
FORMUL      7D5    C10 H14 N5 O6 P1

RESIDUE   7D6     40
CONECT      C10    3 C05  C09 H101
CONECT      N12    3 C22  C11 H121
CONECT      C15    4 C14  C16 H152 H151
CONECT      C21    3 C18  N20 H211
CONECT      C22    4 N12 H221 H222 H223
CONECT      C01    3 C02  C06  C11
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  C08 H071
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 N12  C01  O13
CONECT      O13    1 C11
CONECT      C14    4 C15  C08  C18  O23
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C19
CONECT      C18    3 C21  C14  N17
CONECT      C19    3 N17  N20 H191
CONECT      N20    2 C21  C19
CONECT      O23    2 C14 H231
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H231    1 O23
END   
HET    7D6             40
HETSYN     7D6 6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol
HETSYN   2 7D6 -7-yl]-N-methylnaphthalene-2-carboxamide
HETNAM     7D6 (S)-orteronel
FORMUL      7D6    C18 H17 N3 O2

RESIDUE   7D7     31
CONECT      O01    2 C02  C08
CONECT      C02    4 O01  C03  C05  H1
CONECT      C03    4 C02  O04  H2   H3
CONECT      O04    2 C03  H4
CONECT      C05    4 C02  C06  C08  H5
CONECT      C06    4 C05  O07  H6   H7
CONECT      O07    2 C06  H8
CONECT      C08    4 O01  C05  N09  H9
CONECT      N09    3 C08  C10  C18
CONECT      C10    3 N09  N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C18
CONECT      C13    3 C12  N14  N15
CONECT      N14    3 C13  H11  H12
CONECT      N15    2 C13  C16
CONECT      C16    3 N15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N09  C12  N17
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 O04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 O07
CONECT      H9     1 C08
CONECT      H10    1 C10
CONECT      H11    1 N14
CONECT      H12    1 N14
CONECT      H13    1 C16
END   
HET    7D7             31
HETSYN     7D7 OXETANOCIN
HETNAM     7D7 [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]d
HETNAM   2 7D7 imethanol
FORMUL      7D7    C10 H13 N5 O3

RESIDUE   7D8     25
CONECT      OAJ    2 CAA  H1
CONECT      CAA    4 OAJ  CAB  CAH  H2
CONECT      CAB    4 CAA  OAK  CAC  H3
CONECT      OAK    2 CAB  H4
CONECT      CAC    4 CAB  FAF  CAD  H5
CONECT      FAF    1 CAC
CONECT      CAD    4 CAC  CAG  H6   H7
CONECT      CAG    4 CAD  CAI  CAH  H8
CONECT      CAI    4 CAG  CAH  H9   H10
CONECT      CAH    4 CAA  CAG  CAI  CAL
CONECT      CAL    4 CAH  OAM  H11  H12
CONECT      OAM    2 CAL  H13
CONECT      H1     1 OAJ
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 OAK
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAG
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 OAM
END   
HET    7D8             25
HETNAM     7D8 (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxym
HETNAM   2 7D8 ethyl)bicyclo[4.1.0]heptane-2,3-diol
FORMUL      7D8    C8 H13 F1 O3

RESIDUE   7D9     71
CONECT      C7     3 C6   CAN  N8
CONECT      C6     3 C7   N5   CAX
CONECT      N3     3 C2   C4   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C8A  H2
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C6   C4A  CAM
CONECT      O10    1 S
CONECT      S      4 O10  O8   O9   CAM
CONECT      O8     2 S    H31
CONECT      O9     1 S
CONECT      CAM    4 N5   S    CAO  H3
CONECT      CAO    4 CAM  CBI  H4   H5
CONECT      CBI    4 CAO  CAC  CAD  CAX
CONECT      CAC    4 CBI  H6   H7   H8
CONECT      CAD    4 CBI  H9   H10  H11
CONECT      CAX    3 C6   CBI  CAV
CONECT      CAV    3 CAX  CAB  CAU
CONECT      CAB    4 CAV  H12  H13  H14
CONECT      CAU    3 CAV  CAA  CAN
CONECT      CAA    4 CAU  H15  H16  H17
CONECT      CAN    3 C7   CAU  H18
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C7   C8A  CAQ
CONECT      CAQ    4 N8   CBE  H19  H20
CONECT      CBE    4 CAQ  OAH  CBF  H21
CONECT      OAH    2 CBE  H22
CONECT      CBF    4 CBE  OAI  CBD  H23
CONECT      OAI    2 CBF  H24
CONECT      CBD    4 CBF  OAG  CAP  H25
CONECT      OAG    2 CBD  H26
CONECT      CAP    4 CBD  OAT  H27  H28
CONECT      OAT    2 CAP  PBJ
CONECT      PBJ    4 OAT  OAJ  OAK  OAF
CONECT      OAJ    2 PBJ  H29
CONECT      OAK    2 PBJ  H30
CONECT      OAF    1 PBJ
CONECT      H1     1 N3
CONECT      H2     1 N1
CONECT      H3     1 CAM
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAN
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CBE
CONECT      H22    1 OAH
CONECT      H23    1 CBF
CONECT      H24    1 OAI
CONECT      H25    1 CBD
CONECT      H26    1 OAG
CONECT      H27    1 CAP
CONECT      H28    1 CAP
xxCONECT      H29    1 OAJ
xxCONECT      H30    1 OAK
CONECT      H31    1 O8
END   
HET    7D9             71
HETNAM     7D9 (16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)
HETNAM   2 7D9 -8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphon
HETNAM   3 7D9 ooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^
HETNAM   4 7D9 {13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic
HETNAM   5 7D9  acid
FORMUL      7D9    C22 H31 N4 O12 P1 S1

RESIDUE   7DA     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N9   C7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    7DA             37
HETNAM     7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      7DA    C11 H15 N4 O6 P1

RESIDUE   7DB     99
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   CBQ  H11
CONECT      CBQ    4 C1   CBE  H12  H13
CONECT      CBE    4 CBQ  NAA  H14  H15
CONECT      NAA    3 CBE  C    H16
CONECT      C      3 NAA  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H17
CONECT      N      3 CA   CBS  H18
CONECT      CBS    3 N    OBV  CBT
CONECT      OBV    1 CBS
CONECT      CBT    4 CBS  CBU  H19  H20
CONECT      CBU    3 CBT  CBW  CCA
CONECT      CBW    3 CBU  CBX  H21
CONECT      CBX    3 CBW  CBY  H22
CONECT      CBY    3 CBX  CBZ  H23
CONECT      CBZ    3 CBY  CCA  H24
CONECT      CCA    3 CBU  CBZ  H25
CONECT      CB     4 CA   CG   H26  H27
CONECT      CG     3 CB   CD1  ND2
CONECT      CD1    3 CG   NAI  H28
CONECT      ND2    2 CG   NAJ
CONECT      NAJ    2 ND2  NAI
CONECT      NAI    3 CD1  NAJ  CAR
CONECT      CAR    4 NAI  CBA  OAS  CAQ
CONECT      CBA    3 CAR  OBC  OBB
CONECT      OBC    2 CBA  H29
CONECT      OBB    1 CBA
CONECT      OAS    2 CAR  CAT
CONECT      CAQ    4 CAR  CAP  H30  H31
CONECT      CAP    4 CAQ  OBD  CAO  H32
CONECT      OBD    2 CAP  H33
CONECT      CAO    4 CAP  NAN  CAT  H34
CONECT      NAN    3 CAO  CAL  H35
CONECT      CAL    3 NAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    4 CAL  H36  H37  H38
CONECT      CAT    4 OAS  CAO  CAU  H39
CONECT      CAU    4 CAT  OAZ  CAV  H40
CONECT      OAZ    2 CAU  H41
CONECT      CAV    4 CAU  OAY  CAW  H42
CONECT      OAY    2 CAV  H43
CONECT      CAW    4 CAV  OAX  H44  H45
CONECT      OAX    2 CAW  H46
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CBQ
CONECT      H13    1 CBQ
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 NAA
CONECT      H17    1 CA
CONECT      H18    1 N
CONECT      H19    1 CBT
CONECT      H20    1 CBT
CONECT      H21    1 CBW
CONECT      H22    1 CBX
CONECT      H23    1 CBY
CONECT      H24    1 CBZ
CONECT      H25    1 CCA
CONECT      H26    1 CB
CONECT      H27    1 CB
CONECT      H28    1 CD1
CONECT      H29    1 OBC
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 CAP
CONECT      H33    1 OBD
CONECT      H34    1 CAO
CONECT      H35    1 NAN
CONECT      H36    1 CAK
CONECT      H37    1 CAK
CONECT      H38    1 CAK
CONECT      H39    1 CAT
CONECT      H40    1 CAU
CONECT      H41    1 OAZ
CONECT      H42    1 CAV
CONECT      H43    1 OAY
CONECT      H44    1 CAW
CONECT      H45    1 CAW
CONECT      H46    1 OAX
END   
HET    7DB             99
HETNAM     7DB (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[
HETNAM   2 7DB 2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,
HETNAM   3 7DB 4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene
HETNAM   4 7DB -2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4
HETNAM   5 7DB -oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]o
HETNAM   6 7DB xane-2-carboxylic acid
FORMUL      7DB    C32 H46 N6 O15

RESIDUE   7DC    101
CONECT      CBD    3 OBF  CBC  H1
CONECT      OBF    1 CBD
CONECT      CBC    4 CBD  CBI  NBE  H2
CONECT      CBI    4 CBC  CBH  CBG  H3
CONECT      CBH    4 CBI  H4   H5   H6
CONECT      CBG    4 CBI  H7   H8   H9
CONECT      NBE    3 CBC  CDR  H10
CONECT      CDR    3 NBE  ODS  CDO
CONECT      ODS    1 CDR
CONECT      CDO    3 CDR  CDP  CDN
CONECT      CDP    3 CDO  CDQ  H11
CONECT      CDQ    3 CDP  CDL  H12
CONECT      CDN    3 CDO  CDM  H13
CONECT      CDM    3 CDN  CDL  H14
CONECT      CDL    3 CDQ  CDM  NDK
CONECT      NDK    2 CDL  NDJ
CONECT      NDJ    2 NDK  CDG
CONECT      CDG    3 NDJ  CDH  CDF
CONECT      CDH    3 CDG  CDI  H15
CONECT      CDI    3 CDH  CDD  H16
CONECT      CDF    3 CDG  CDE  H17
CONECT      CDE    3 CDF  CDD  H18
CONECT      CDD    3 CDI  CDE  CDC
CONECT      CDC    4 CDD  NDB  H19  H20
CONECT      NDB    3 CDC  CAZ  H21
CONECT      CAZ    3 NDB  OBB  CAY
CONECT      OBB    1 CAZ
CONECT      CAY    4 CAZ  CAX  NBA  H22
CONECT      CAX    4 CAY  H23  H24  H25
CONECT      NBA    3 CAY  CAN  H26
CONECT      CAN    3 NBA  OAP  CAM
CONECT      OAP    1 CAN
CONECT      CAM    4 CAN  CAW  NAO  H27
CONECT      CAW    4 CAM  CAR  H28  H29
CONECT      CAR    4 CAW  CAQ  H30  H31
CONECT      CAQ    4 CAR  NAV  H32  H33
CONECT      NAV    3 CAQ  CAU  H34
CONECT      CAU    3 NAV  NAT  NAS
CONECT      NAT    3 CAU  H35  H36
CONECT      NAS    2 CAU  H37
CONECT      NAO    3 CAM  CAJ  H39
CONECT      CAJ    3 NAO  OAL  CAI
CONECT      OAL    1 CAJ
CONECT      CAI    4 CAJ  CAH  NAK  H40
CONECT      CAH    4 CAI  H41  H42  H43
CONECT      NAK    3 CAI  C    H44
CONECT      C      3 NAK  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H45
CONECT      N      3 CA   H46  H47
CONECT      CB     4 CA   OG   H49  H50
CONECT      OG     2 CB   H51
CONECT      H1     1 CBD
CONECT      H2     1 CBC
CONECT      H3     1 CBI
CONECT      H4     1 CBH
CONECT      H5     1 CBH
CONECT      H6     1 CBH
CONECT      H7     1 CBG
CONECT      H8     1 CBG
CONECT      H9     1 CBG
CONECT      H10    1 NBE
CONECT      H11    1 CDP
CONECT      H12    1 CDQ
CONECT      H13    1 CDN
CONECT      H14    1 CDM
CONECT      H15    1 CDH
CONECT      H16    1 CDI
CONECT      H17    1 CDF
CONECT      H18    1 CDE
CONECT      H19    1 CDC
CONECT      H20    1 CDC
CONECT      H21    1 NDB
CONECT      H22    1 CAY
CONECT      H23    1 CAX
CONECT      H24    1 CAX
CONECT      H25    1 CAX
CONECT      H26    1 NBA
CONECT      H27    1 CAM
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAR
CONECT      H31    1 CAR
CONECT      H32    1 CAQ
CONECT      H33    1 CAQ
CONECT      H34    1 NAV
CONECT      H35    1 NAT
CONECT      H36    1 NAT
CONECT      H37    1 NAS
CONECT      H39    1 NAO
CONECT      H40    1 CAI
CONECT      H41    1 CAH
CONECT      H42    1 CAH
CONECT      H43    1 CAH
CONECT      H44    1 NAK
CONECT      H45    1 CA
CONECT      H46    1 N
CONECT      H47    1 N
CONECT      H49    1 CB
CONECT      H50    1 CB
CONECT      H51    1 OG
END   
HET    7DC            101
HETNAM     7DC 4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~
HETNAM   2 7DC {S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amin
HETNAM   3 7DC o]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]me
HETNAM   4 7DC thyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanyl
HETNAM   5 7DC idene-butan-2-yl]benzamide
FORMUL      7DC    C34 H49 N11 O7

RESIDUE   7DD     43
CONECT      O1B    2 PB   H1
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H3
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H7
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C16  H8
CONECT      C16    3 C8   C5   H9
CONECT      C5     3 C16  C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H10  H11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H13
CONECT      O2'    2 C2'  H14
CONECT      C3'    4 C4'  C2'  O3'  H15
CONECT      O3'    2 C3'  H16
xxCONECT      H1     1 O1B
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O1A
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C1'
CONECT      H8     1 C8
CONECT      H9     1 C16
CONECT      H10    1 N6
CONECT      H11    1 N6
CONECT      H12    1 C2
CONECT      H13    1 C2'
CONECT      H14    1 O2'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
END   
HET    7DD             43
HETNAM     7DD 7-deazaadenosine-5'-diphosphate
FORMUL      7DD    C11 H16 N4 O10 P2

RESIDUE   7DE     36
CONECT      O21    1 N19
CONECT      N19    3 O21  O20  C12
CONECT      O20    1 N19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  C1   H13
CONECT      C11    3 C12  C3   H11
CONECT      C3     3 C11  C2   N4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C13  C2   H1
CONECT      N4     3 C3   C5   N10
CONECT      C5     3 N4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   N10  C9
CONECT      N10    2 N4   C8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C14    3 C7   O18  O15
CONECT      O18    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    7DE             36
HETNAM     7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC
HETNAM   2 7DE  ACID ETHYL ESTER
FORMUL      7DE    C14 H15 N3 O4

RESIDUE   7DF     40
CONECT      C1     4 C2   C8   H1   H2
CONECT      C2     4 C1   C3   C15  C14
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   C9   C8
CONECT      C5     4 C4   C6   C12  H5
CONECT      C6     4 C5   C7   C13  H6
CONECT      C9     4 C4   C10  C11  O1
CONECT      C10    4 C9   O1   H7   H8
CONECT      C11    3 C9   O2   O3
CONECT      C15    4 C2   H9   H10  H11
CONECT      C14    4 C2   H12  H13  H14
CONECT      C12    4 C5   O3   H15  H16
CONECT      C7     4 C6   C8   H17  H18
CONECT      C13    3 C6   O4   O5
CONECT      C8     4 C1   C4   C7   H19
CONECT      O4     1 C13
CONECT      O2     1 C11
CONECT      O5     2 C13  H20
CONECT      O3     2 C11  C12
CONECT      O1     2 C9   C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 O5
END   
HET    7DF             40
HETSYN     7DF (2R,4a'R,7a'R,9'R,9a'S)-6',6'-dimethyl-3'-oxooctahydro-
HETSYN   2 7DF 3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carbo
HETSYN   3 7DF xylic acid
HETNAM     7DF Dihydropentalenolactone F
FORMUL      7DF    C15 H20 O5

RESIDUE   7DG     17
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     4 C8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    7DG             17
HETNAM     7DG 7-DEAZAGUANINE
FORMUL      7DG    C6 H6 N4 O1

RESIDUE   7DH     15
CONECT      C01    4 C02  O1   H1   H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  O08
CONECT      C05    3 C04  O06  O07
CONECT      O06    1 C05
CONECT      O07    2 C05  H7
CONECT      O08    1 C04
CONECT      O1     2 C01  H8
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H5     1 C03
CONECT      H7     1 O07
CONECT      H8     1 O1
END   
HET    7DH             15
HETNAM     7DH (3E)-5-hydroxy-2-oxopent-3-enoic acid
FORMUL      7DH    C5 H6 O4

RESIDUE   7DI     71
CONECT      C27    3 C28  O32  N26
CONECT      C28    4 C27  F29  F30  F31
CONECT      O32    1 C27
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      N26    3 C27  C21  H36
CONECT      C21    4 N26  C22  C20  H20
CONECT      C22    4 C21  C23  C24  C25
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    4 C22  H24  H25  H26
CONECT      C25    4 C22  H27  H28  H29
CONECT      C20    3 C21  O33  N19
CONECT      O33    1 C20
CONECT      N19    3 C20  C34  C05
CONECT      C34    4 N19  C35  H30  H31
CONECT      C05    4 N19  C04  C06  H16
CONECT      C04    4 C05  C35  C02  H15
CONECT      C35    4 C34  C04  C02  H32
CONECT      C02    4 C04  C35  C01  C03
CONECT      C01    4 C02  H9   H10  H11
CONECT      C03    4 C02  H12  H13  H14
CONECT      C06    3 C05  O18  N07
CONECT      O18    1 C06
CONECT      C16    3 C08  N17  H1
CONECT      C12    4 C11  N13  H2   H3
CONECT      C14    3 C10  N13  O15
CONECT      C11    4 C12  H6   H4   H5
CONECT      C10    4 C14  C09  H8   H7
CONECT      C08    4 C16  C09  N07  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      N07    3 C06  C08  H33
CONECT      N13    3 C12  C14  H34
CONECT      N17    2 C16  H35
CONECT      O15    1 C14
CONECT      H36    1 N26
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H16    1 C05
CONECT      H15    1 C04
CONECT      H32    1 C35
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H6     1 C11
CONECT      H8     1 C10
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H7     1 C10
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H33    1 N07
CONECT      H34    1 N13
CONECT      H35    1 N17
END   
HET    7DI             71
HETNAM     7DI PF-07321332, bound form
FORMUL      7DI    C23 H36 F3 N5 O4

RESIDUE   7DJ     49
CONECT      C13    3 C12  F3   C14
CONECT      C17    3 C16  C12  F
CONECT      C16    3 C17  C15  F1
CONECT      C15    3 C16  C14  H1
CONECT      C11    4 C9   H2   H3   H4
CONECT      C12    3 C13  C17  N5
CONECT      F3     1 C13
CONECT      C14    3 C13  C15  F2
CONECT      F2     1 C14
CONECT      F1     1 C16
CONECT      F      1 C17
CONECT      N5     3 C12  C1   H5
CONECT      C1     3 N5   N    C
CONECT      N      2 C1   N1
CONECT      N1     3 N    C6   C2
CONECT      C6     3 N1   C7   C5
CONECT      C7     3 C6   N4   O
CONECT      N4     3 C7   C8   H6
CONECT      C8     4 N4   C9   H7   H8
CONECT      C9     4 C11  C8   O2   C10
CONECT      O2     2 C9   H9
CONECT      C10    4 C9   O1   H10  H11
CONECT      O1     2 C10  H12
CONECT      O      1 C7
CONECT      C5     3 C6   N3   H13
CONECT      N3     2 C5   C2
CONECT      C2     3 N1   N3   C3
CONECT      C3     3 C2   C    N2
CONECT      C      3 C1   C3   H14
CONECT      N2     3 C3   C4   H15
CONECT      C4     4 N2   H16  H17  H18
CONECT      H1     1 C15
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 N5
CONECT      H6     1 N4
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 O2
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 O1
CONECT      H13    1 C5
CONECT      H14    1 C
CONECT      H15    1 N2
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C4
END   
HET    7DJ             49
HETNAM     7DJ N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6
HETNAM   2 7DJ -[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyrida
HETNAM   3 7DJ zine-3-carboxamide
FORMUL      7DJ    C18 H18 F4 N6 O3

RESIDUE   7DK     70
CONECT      C13    3 C6   C14  H47
CONECT      C18    4 C19  C20  N17  H50
CONECT      C15    3 C14  O16  N17
CONECT      C19    3 C18  N27  N30
CONECT      C20    4 C18  C32  H51  H52
CONECT      C21    3 C22  C26  C29
CONECT      C22    3 C21  C23  H53
CONECT      C23    3 C22  C24  H54
CONECT      C24    3 C23  C25  N37
CONECT      C34    4 C33  C35  H64  H63
CONECT      C33    4 C34  C32  H62  H61
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H43
CONECT      C3     3 C2   C4   H44
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H45
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H46
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H48
CONECT      O16    1 C15
CONECT      N17    3 C18  C15  H49
CONECT      C25    3 C24  C26  H55
CONECT      C26    3 C21  C25  N31
CONECT      N27    3 C19  C28  H56
CONECT      C28    3 N27  C29  H57
CONECT      C29    3 C21  C28  N30
CONECT      N30    2 C19  C29
CONECT      N31    3 C26  C36  H58
CONECT      C32    4 C20  C33  H59  H60
CONECT      C35    4 C34  C36  H66  H65
CONECT      C36    3 N31  C35  O42
CONECT      N37    3 C24  C38  H67
CONECT      C38    3 N37  O39  O40
CONECT      O39    2 C38  C41
CONECT      O40    1 C38
CONECT      C41    4 O39  H68  H69  H70
CONECT      O42    1 C36
CONECT      H47    1 C13
CONECT      H50    1 C18
CONECT      H51    1 C20
CONECT      H52    1 C20
CONECT      H53    1 C22
CONECT      H54    1 C23
CONECT      H64    1 C34
CONECT      H63    1 C34
CONECT      H62    1 C33
CONECT      H61    1 C33
CONECT      H43    1 C2
CONECT      H44    1 C3
CONECT      H45    1 C5
CONECT      H46    1 C9
CONECT      H48    1 C14
CONECT      H49    1 N17
CONECT      H55    1 C25
CONECT      H56    1 N27
CONECT      H57    1 C28
CONECT      H58    1 N31
CONECT      H59    1 C32
CONECT      H60    1 C32
CONECT      H66    1 C35
CONECT      H65    1 C35
CONECT      H67    1 N37
CONECT      H68    1 C41
CONECT      H69    1 C41
CONECT      H70    1 C41
END   
HET    7DK             70
HETSYN     7DK methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)p
HETSYN   2 7DK henyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahy
HETSYN   3 7DK dro-2H-12,9-(azen o)-1,10-benzodiazacyclotetradecin-15-
HETSYN   4 7DK yl]carbamate
HETNAM     7DK METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL
HETNAM   2 7DK )PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCL
HETNAM   3 7DK O[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-
HETNAM   4 7DK YL)CARBAMATE
FORMUL      7DK    C28 H28 Cl1 N9 O4

RESIDUE   7DL     72
CONECT      C16    3 C15  O17  N18
CONECT      C15    3 C16  C14  H48
CONECT      C19    4 C20  C21  N18  H50
CONECT      C20    3 C19  N28  N31
CONECT      C21    4 C19  C33  H51  H52
CONECT      C22    3 C23  C27  C30
CONECT      C23    3 C22  C24  H53
CONECT      C24    3 C23  C25  H54
CONECT      C34    4 C33  C35  H62  H61
CONECT      C27    3 C22  C26  C32
CONECT      C33    4 C21  C34  H60  H59
CONECT      CL1    1 C5
CONECT      CL2    1 C29
CONECT      C3     3 C4   C8   H43
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 CL1  C4   C6
CONECT      C6     3 C5   C7   H45
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  N13
CONECT      C10    3 N9   N11  H46
CONECT      N11    2 C10  N12
CONECT      N12    2 N11  N13
CONECT      N13    2 N9   N12
CONECT      C14    3 C15  C7   H47
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H49
CONECT      C25    3 C24  C26  N38
CONECT      C26    3 C27  C25  H55
CONECT      N28    3 C20  C29  H56
CONECT      C29    3 CL2  N28  C30
CONECT      C30    3 C22  C29  N31
CONECT      N31    2 C20  C30
CONECT      C32    4 C27  C37  H58  H57
CONECT      C35    4 C34  C36  H64  H63
CONECT      C36    4 C35  C37  H65  H66
CONECT      C37    4 C32  C36  H68  H67
CONECT      N38    3 C25  C39  H69
CONECT      C39    3 N38  O40  O41
CONECT      O40    2 C39  C42
CONECT      O41    1 C39
CONECT      C42    4 O40  H70  H71  H72
CONECT      H48    1 C15
CONECT      H50    1 C19
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C23
CONECT      H54    1 C24
CONECT      H62    1 C34
CONECT      H61    1 C34
CONECT      H60    1 C33
CONECT      H59    1 C33
CONECT      H43    1 C3
CONECT      H44    1 C4
CONECT      H45    1 C6
CONECT      H46    1 C10
CONECT      H47    1 C14
CONECT      H49    1 N18
CONECT      H55    1 C26
CONECT      H56    1 N28
CONECT      H58    1 C32
CONECT      H57    1 C32
CONECT      H64    1 C35
CONECT      H63    1 C35
CONECT      H65    1 C36
CONECT      H66    1 C36
CONECT      H68    1 C37
CONECT      H67    1 C37
CONECT      H69    1 N38
CONECT      H70    1 C42
CONECT      H71    1 C42
CONECT      H72    1 C42
END   
HET    7DL             72
HETSYN     7DL methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetraz
HETSYN   2 7DL ol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-o
HETSYN   3 7DL ctahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]
HETSYN   4 7DL carbamate
HETNAM     7DL ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-
HETNAM   2 7DL 1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14
HETNAM   3 7DL .2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CA
HETNAM   4 7DL RBAMATE
FORMUL      7DL    C29 H30 Cl2 N8 O3

RESIDUE   7DM     22
CONECT      C25    3 O26  C27  OXT
CONECT      O26    1 C25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  N37
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C31  C34  O38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C30  C35  H37
CONECT      O38    2 C33  H38
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H37    1 N37
CONECT      H34    1 C34
CONECT      H38    1 O38
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    7DM             22
HETNAM     7DM 4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid
FORMUL      7DM    C10 H7 N1 O4

RESIDUE   7DN     71
CONECT      O1     2 C26  H1
CONECT      C7     3 C6   C8   H2
CONECT      O2     1 C26
CONECT      C6     3 C7   C5   H3
CONECT      C1     4 C2   C15  C    H4
CONECT      N1     2 C5   C9
CONECT      C5     3 C6   N1   N
CONECT      C4     4 C    N    H5   H6
CONECT      C3     4 C2   N    H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      O      1 C15
CONECT      C15    3 C1   O    N2
CONECT      N2     3 C15  C16  H11
CONECT      C16    4 N2   C29  C17  H12
CONECT      C29    4 C16  C28  H13  H14
CONECT      C28    4 C29  C27  H15  H16
CONECT      C27    4 C28  C17  H17  H18
CONECT      C17    4 C16  C27  C18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 O1   O2   C25
CONECT      C      4 C1   C4   H28  H29
CONECT      N      3 C5   C4   C3
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N1   C8   C10
CONECT      C13    3 C8   C12  H30
CONECT      C12    3 C13  C11  H31
CONECT      C11    3 C12  C10  H32
CONECT      C10    3 C9   C11  C14
CONECT      C14    4 C10  H33  H34  H35
CONECT      H1     1 O1
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N2
CONECT      H12    1 C16
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C13
CONECT      H31    1 C12
CONECT      H32    1 C11
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C14
END   
HET    7DN             71
HETNAM     7DN 2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4
HETNAM   2 7DN -carbonyl]amino}cyclopentyl]ethyl}benzoic acid
FORMUL      7DN    C30 H35 N3 O3

RESIDUE   7DP     27
CONECT      C10    3 O01  N02  C12
CONECT      C11    3 C08  C09  O13
CONECT      O01    1 C10
CONECT      N02    3 C10  C04  H1
CONECT      C03    4 C04  C05  H2   H3
CONECT      C04    4 N02  C03  H4   H5
CONECT      C05    3 C03  C06  C07
CONECT      C06    3 C05  C08  H6
CONECT      C07    3 C05  C09  H7
CONECT      C08    3 C11  C06  O14
CONECT      C09    3 C11  C07  H8
CONECT      C12    4 C10  H9   H10  H11
CONECT      O13    2 C11  H12
CONECT      O14    2 C08  H13
CONECT      H1     1 N02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 O13
CONECT      H13    1 O14
END   
HET    7DP             27
HETSYN     7DP N-acetyldopamine
HETNAM     7DP ~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide
FORMUL      7DP    C10 H13 N1 O3

RESIDUE   7DQ     49
CONECT      C17    3 C20  C18  N16
CONECT      C20    3 C17  C21  H1
CONECT      C21    3 C20  C14  H2
CONECT      C22    4 C23  N13  H3   H4
CONECT      C26    3 C04  C25  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      C04    3 C26  C02  C05
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C06  C08  C25
CONECT      C08    4 C07  C09  H15  H16
CONECT      C09    3 C08  N10  O24
CONECT      C11    4 C12  N10  H17  H18
CONECT      C12    4 C11  N13  H19  H20
CONECT      C14    3 C21  N13  N15
CONECT      C18    2 C17  N19
CONECT      C23    4 C22  N10  H21  H22
CONECT      C25    3 C26  C07  H23
CONECT      N10    3 C09  C11  C23
CONECT      N13    3 C22  C12  C14
CONECT      N15    2 C14  N16
CONECT      N16    2 C17  N15
CONECT      N19    1 C18
CONECT      O24    1 C09
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
END   
HET    7DQ             49
HETNAM     7DQ 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyri
HETNAM   2 7DQ dazine-3-carbonitrile
FORMUL      7DQ    C20 H23 N5 O1

RESIDUE   7DR     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAO
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAP
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAU  CAW  HAL
CONECT      CAM    3 CAU  CAY  HAM
CONECT      CAN    3 CAW  CAY  HAN
CONECT      CAO    4 C4   CAA  HAO HAOA
CONECT      CAP    4 CAE  CAU  HAP HAPA
CONECT      OAS    2 CAB  CAW
CONECT      CAU    3 CAL  CAM  CAP
CONECT      CAW    3 CAL  CAN  OAS
CONECT      CAX    3 CAJ  CAK  CAY
CONECT      CAY    3 CAM  CAN  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    7DR             49
HETNAM     7DR 6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr
HETNAM   2 7DR imidine-2,4-diamine
FORMUL      7DR    C22 H22 N4 O1

RESIDUE   7DS     68
CONECT      C13    3 C6   C14  H47
CONECT      C18    4 C19  C20  N17  H50
CONECT      C15    3 C14  O16  N17
CONECT      C19    3 C18  N27  N30
CONECT      C20    4 C18  C32  H51  H52
CONECT      C21    3 C22  C26  C29
CONECT      C22    3 C21  C23  H53
CONECT      C23    3 C22  C24  H54
CONECT      C24    3 C23  C25  N37
CONECT      C34    4 C33  C35  H63  H64
CONECT      C33    3 C34  C32  H61
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H43
CONECT      C3     3 C2   C4   H44
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H45
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H46
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H48
CONECT      O16    1 C15
CONECT      N17    3 C18  C15  H49
CONECT      C25    3 C24  C26  H55
CONECT      C26    3 C21  C25  N31
CONECT      N27    3 C19  C28  H56
CONECT      C28    3 N27  C29  H57
CONECT      C29    3 C21  C28  N30
CONECT      N30    2 C19  C29
CONECT      N31    3 C26  C36  H58
CONECT      C32    3 C20  C33  H59
CONECT      C35    4 C34  C36  H66  H65
CONECT      C36    3 N31  C35  O42
CONECT      N37    3 C24  C38  H67
CONECT      C38    3 N37  O39  O40
CONECT      O39    2 C38  C41
CONECT      O40    1 C38
CONECT      C41    4 O39  H68  H69  H70
CONECT      O42    1 C36
CONECT      H47    1 C13
CONECT      H50    1 C18
CONECT      H51    1 C20
CONECT      H52    1 C20
CONECT      H53    1 C22
CONECT      H54    1 C23
CONECT      H63    1 C34
CONECT      H64    1 C34
CONECT      H61    1 C33
CONECT      H43    1 C2
CONECT      H44    1 C3
CONECT      H45    1 C5
CONECT      H46    1 C9
CONECT      H48    1 C14
CONECT      H49    1 N17
CONECT      H55    1 C25
CONECT      H56    1 N27
CONECT      H57    1 C28
CONECT      H58    1 N31
CONECT      H59    1 C32
CONECT      H66    1 C35
CONECT      H65    1 C35
CONECT      H67    1 N37
CONECT      H68    1 C41
CONECT      H69    1 C41
CONECT      H70    1 C41
END   
HET    7DS             68
HETSYN     7DS methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-y
HETSYN   2 7DS l)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahyd
HETSYN   3 7DS ro-2H-12,9-(azeno )-1,10-benzodiazacyclotetradecin-15-y
HETSYN   4 7DS l]carbamate
HETNAM     7DS METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-
HETNAM   2 7DS 1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRI
HETNAM   3 7DS CYCLO[14.2.1.0~2, 7~]NONADECA-1(18),2,4,6,12,16(19)-HEX
HETNAM   4 7DS AEN-5-YL)CARBAMATE
FORMUL      7DS    C28 H26 Cl1 N9 O4

RESIDUE   7DT     48
CONECT      O3G    2 PG   H1
CONECT      PG     4 O3G  O2G  O1G  O3B
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H2
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H4
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H8
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C20  H9
CONECT      C20    3 C8   C5   H10
CONECT      C5     3 C20  C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H11  H12
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H13
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H14
CONECT      O2'    2 C2'  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      O3'    2 C3'  H17
xxCONECT      H1     1 O3G
xxCONECT      H2     1 O1G
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O1A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C1'
CONECT      H9     1 C8
CONECT      H10    1 C20
CONECT      H11    1 N6
CONECT      H12    1 N6
CONECT      H13    1 C2
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
END   
HET    7DT             48
HETNAM     7DT 7-deazaadenosine-5'-triphosphate
FORMUL      7DT    C11 H17 N4 O13 P3

RESIDUE   7DU     87
CONECT      NDJ    2 CDG  NDK
CONECT      CDG    3 NDJ  CDH  CDF
CONECT      CDH    3 CDG  CDI  H1
CONECT      CDI    3 CDH  CDD  H2
CONECT      CDF    3 CDG  CDE  H3
CONECT      CDE    3 CDF  CDD  H4
CONECT      CDD    3 CDI  CDE  CDC
CONECT      CDC    4 CDD  NDB  H5   H6
CONECT      NDB    3 CDC  CAZ  H7
CONECT      CAZ    3 NDB  OBB  CAY
CONECT      OBB    1 CAZ
CONECT      CAY    4 CAZ  CAX  NBA  H8
CONECT      CAX    4 CAY  H9   H10  H11
CONECT      NBA    3 CAY  CAN  H12
CONECT      CAN    3 NBA  OAP  CAM
CONECT      OAP    1 CAN
CONECT      CAM    4 CAN  CAW  NAO  H13
CONECT      CAW    4 CAM  CAR  H14  H15
CONECT      CAR    4 CAW  CAQ  H16  H17
CONECT      CAQ    4 CAR  NAV  H18  H19
CONECT      NAV    3 CAQ  CAU  H20
CONECT      CAU    3 NAV  NAT  NAS
CONECT      NAT    3 CAU  H21  H22
CONECT      NAS    2 CAU  H23
CONECT      NAO    3 CAM  CAJ  H25
CONECT      CAJ    3 NAO  OAL  CAI
CONECT      OAL    1 CAJ
CONECT      CAI    4 CAJ  CAH  NAK  H26
CONECT      CAH    4 CAI  H27  H28  H29
CONECT      NAK    3 CAI  C    H30
CONECT      C      3 NAK  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H31
CONECT      N      3 CA   H32  H33
CONECT      CB     4 CA   OG   H35  H36
CONECT      OG     2 CB   H37
CONECT      CDR    4 ODS  CDO  H38  H39
CONECT      ODS    2 CDR  H40
CONECT      CDO    3 CDR  CDP  CDN
CONECT      CDP    3 CDO  CDQ  H41
CONECT      CDQ    3 CDP  CDL  H42
CONECT      CDN    3 CDO  CDM  H43
CONECT      CDM    3 CDN  CDL  H44
CONECT      CDL    3 CDQ  CDM  NDK
CONECT      NDK    2 NDJ  CDL
CONECT      H1     1 CDH
CONECT      H2     1 CDI
CONECT      H3     1 CDF
CONECT      H4     1 CDE
CONECT      H5     1 CDC
CONECT      H6     1 CDC
CONECT      H7     1 NDB
CONECT      H8     1 CAY
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 NBA
CONECT      H13    1 CAM
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 NAV
CONECT      H21    1 NAT
CONECT      H22    1 NAT
CONECT      H23    1 NAS
CONECT      H25    1 NAO
CONECT      H26    1 CAI
CONECT      H27    1 CAH
CONECT      H28    1 CAH
CONECT      H29    1 CAH
CONECT      H30    1 NAK
CONECT      H31    1 CA
CONECT      H32    1 N
CONECT      H33    1 N
CONECT      H35    1 CB
CONECT      H36    1 CB
CONECT      H37    1 OG
CONECT      H38    1 CDR
CONECT      H39    1 CDR
CONECT      H40    1 ODS
CONECT      H41    1 CDP
CONECT      H42    1 CDQ
CONECT      H43    1 CDN
CONECT      H44    1 CDM
END   
HET    7DU             87
HETNAM     7DU (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-pro
HETNAM   2 7DU panoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(
HETNAM   3 7DU 2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]
HETNAM   4 7DU phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentana
HETNAM   5 7DU mide
FORMUL      7DU    C29 H42 N10 O6

RESIDUE   7DV     17
CONECT      O9     2 C4   H1
CONECT      C4     3 O9   C5   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H5
CONECT      C7     4 C2   H6   H7   H8
CONECT      H1     1 O9
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 O1
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
END   
HET    7DV             17
HETNAM     7DV 2-methylbenzene-1,4-diol
FORMUL      7DV    C7 H8 O2

RESIDUE   7DW    124
CONECT      C18    4 C17  H1   H2   H3
CONECT      C17    4 C18  C16  H4   H5
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 C13  C11  H14  H15
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    4 C11  C9   H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     4 C9   C7   H22  H23
CONECT      C7     4 C8   C6   H24  H25
CONECT      C6     4 C7   C5   H26  H27
CONECT      C5     4 C6   C4   H28  H29
CONECT      C4     4 C5   O4   C3   H30
CONECT      O4     2 C4   H31
CONECT      C3     4 C4   O3   C2   H32
CONECT      O3     2 C3   H33
CONECT      C2     4 C3   C1   N2   H34
CONECT      C1     4 C2   O1A  H35  H36
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H37
CONECT      O6A    2 C1A  C5A
CONECT      C5A    4 O6A  C6A  C4A  H38
CONECT      C6A    4 C5A  O5A  H39  H40
CONECT      O5A    2 C6A  H41
CONECT      C4A    4 C5A  O4A  C3A  H42
CONECT      O4A    2 C4A  H43
CONECT      C3A    4 C4A  O3A  C2A  H44
CONECT      O3A    2 C3A  H45
CONECT      C2A    4 C1A  C3A  O2A  H46
CONECT      O2A    2 C2A  H47
CONECT      N2     3 C2   CAA  H48
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  H49  H50
CONECT      CAC    4 CAB  CAD  H51  H52
CONECT      CAD    4 CAC  CAE  H53  H54
CONECT      CAE    4 CAD  CAF  H55  H56
CONECT      CAF    4 CAE  CAG  H57  H58
CONECT      CAG    4 CAF  CAH  H59  H60
CONECT      CAH    4 CAG  CAI  H61  H62
CONECT      CAI    4 CAH  CAJ  H63  H64
CONECT      CAJ    4 CAI  CAK  H65  H66
CONECT      CAK    4 CAJ  CBC  H67  H68
CONECT      CBC    3 CAK  CBB  CBD
CONECT      CBB    3 CBC  CBA  H69
CONECT      CBA    3 CBB  CBF  H70
CONECT      CBF    3 CBA  F1   CBE
CONECT      F1     1 CBF
CONECT      CBE    3 CBF  CBD  H71
CONECT      CBD    3 CBC  CBE  H72
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C4
CONECT      H31    1 O4
CONECT      H32    1 C3
CONECT      H33    1 O3
CONECT      H34    1 C2
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C1A
CONECT      H38    1 C5A
CONECT      H39    1 C6A
CONECT      H40    1 C6A
CONECT      H41    1 O5A
CONECT      H42    1 C4A
CONECT      H43    1 O4A
CONECT      H44    1 C3A
CONECT      H45    1 O3A
CONECT      H46    1 C2A
CONECT      H47    1 O2A
CONECT      H48    1 N2
CONECT      H49    1 CAB
CONECT      H50    1 CAB
CONECT      H51    1 CAC
CONECT      H52    1 CAC
CONECT      H53    1 CAD
CONECT      H54    1 CAD
CONECT      H55    1 CAE
CONECT      H56    1 CAE
CONECT      H57    1 CAF
CONECT      H58    1 CAF
CONECT      H59    1 CAG
CONECT      H60    1 CAG
CONECT      H61    1 CAH
CONECT      H62    1 CAH
CONECT      H63    1 CAI
CONECT      H64    1 CAI
CONECT      H65    1 CAJ
CONECT      H66    1 CAJ
CONECT      H67    1 CAK
CONECT      H68    1 CAK
CONECT      H69    1 CBB
CONECT      H70    1 CBA
CONECT      H71    1 CBE
CONECT      H72    1 CBD
END   
HET    7DW            124
HETNAM     7DW 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyr
HETNAM   2 7DW anosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
FORMUL      7DW    C41 H72 F1 N1 O9

RESIDUE   7DX     62
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C35
CONECT      C6     3 C5   N7   C34
CONECT      C8     3 C9   N7   S33
CONECT      C10    3 C11  C9   H3
CONECT      C13    3 N14  C32  C12
CONECT      C15    3 N16  C30  N14
CONECT      C17    3 C18  O29  N16
CONECT      C20    4 C21  C25  C19  H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    3 C19  O28  O27
CONECT      C23    4 C22  C24  H11  H12
CONECT      C25    4 C20  C24  H13  H14
CONECT      C19    4 C20  C26  C18  H15
CONECT      O28    1 C26
CONECT      O27    2 C26  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      O29    1 C17
CONECT      N16    3 C15  C17  H19
CONECT      C30    3 C15  C31  H20
CONECT      C31    3 C30  C12  H21
CONECT      N14    2 C13  C15
CONECT      C32    3 C13  C9   H22
CONECT      C12    3 C13  C31  C11
CONECT      C11    3 C10  C12  H23
CONECT      C9     3 C8   C10  C32
CONECT      N7     2 C6   C8
CONECT      S33    2 C8   C34
CONECT      C34    3 C6   S33  H24
CONECT      C35    3 C5   C1   H26
CONECT      C1     3 C35  C2   H27
CONECT      C2     3 C1   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      H1     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C19
CONECT      H16    1 O27
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N16
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C11
CONECT      H24    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C1
CONECT      H28    1 C2
CONECT      H29    1 C3
END   
HET    7DX             62
HETNAM     7DX (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,
HETNAM   2 7DX 3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid
FORMUL      7DX    C28 H27 N3 O3 S1

RESIDUE   7DY     61
CONECT      CBF    3 CBG  CBD  H1
CONECT      CBG    3 CBF  CBH  H2
CONECT      CBH    3 CBG  CBJ  CBI
CONECT      CBJ    4 CBH  FAC  FAD  FAB
CONECT      FAC    1 CBJ
CONECT      FAD    1 CBJ
CONECT      FAB    1 CBJ
CONECT      CBI    3 CBH  NAH  H3
CONECT      NAH    2 CBI  CBD
CONECT      CBD    3 CBF  NAH  OAE
CONECT      OAE    2 CBD  CAP
CONECT      CAP    4 OAE  CAT  CAU  CAQ
CONECT      CAT    4 CAP  H4   H5   H6
CONECT      CAU    4 CAP  H7   H8   H9
CONECT      CAQ    3 CAP  OAF  NAG
CONECT      OAF    1 CAQ
CONECT      NAG    3 CAQ  CAK  H10
CONECT      CAK    4 NAG  CAN  CAJ  H11
CONECT      CAN    4 CAK  H12  H13  H14
CONECT      CAJ    4 CAK  CAM  CAL  H15
CONECT      CAM    3 CAJ  CAR  CAS
CONECT      CAR    3 CAM  CAX  H16
CONECT      CAX    3 CAR  CBE  CAZ
CONECT      CBE    2 CAX  NAI
CONECT      NAI    1 CBE
CONECT      CAZ    3 CAX  CAY  H17
CONECT      CAY    3 CAZ  CAS  H18
CONECT      CAS    3 CAM  CAY  H19
CONECT      CAL    4 CAJ  CAO  H20  H21
CONECT      CAO    3 CAL  CAV  CAW
CONECT      CAV    3 CAO  CBA  H22
CONECT      CBA    3 CAV  CBC  H23
CONECT      CBC    3 CBA CLAA  CBB
CONECT     CLAA    1 CBC
CONECT      CBB    3 CBC  CAW  H24
CONECT      CAW    3 CAO  CBB  H25
CONECT      H1     1 CBF
CONECT      H2     1 CBG
CONECT      H3     1 CBI
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H9     1 CAU
CONECT      H10    1 NAG
CONECT      H11    1 CAK
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAJ
CONECT      H16    1 CAR
CONECT      H17    1 CAZ
CONECT      H18    1 CAY
CONECT      H19    1 CAS
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAV
CONECT      H23    1 CBA
CONECT      H24    1 CBB
CONECT      H25    1 CAW
END   
HET    7DY             61
HETNAM     7DY N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-
HETNAM   2 7DY yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}pr
HETNAM   3 7DY opanamide
FORMUL      7DY    C27 H25 Cl1 F3 N3 O2

RESIDUE   7DZ     51
CONECT      C18    4 N    H1   H2   H3
CONECT      C16    3 C17  C15  F
CONECT      C17    3 C16  C12  H4
CONECT      C15    3 C16  C14  O1
CONECT      C14    3 C15  C13  F1
CONECT      N1     2 C5   C4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C17  C13  N4
CONECT      C11    4 C9   H6   H7   H8
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9   H10  H11  H12
CONECT      C8     4 C9   C7   H13  H14
CONECT      C7     4 C8   N3   H15  H16
CONECT      C6     3 C3   N2   N3
CONECT      C5     3 N1   N2   N4
CONECT      C4     3 N1   C3   H17
CONECT      O1     2 C15  H18
CONECT      C3     3 C6   C4   N
CONECT      C2     3 C1   N    O
CONECT      C1     4 C2   N3   C    H19
CONECT      N2     2 C6   C5
CONECT      F1     1 C14
CONECT      F      1 C16
CONECT      N4     3 C12  C5   H20
CONECT      N      3 C18  C3   C2
CONECT      O      1 C2
CONECT      N3     3 C7   C6   C1
CONECT      C      4 C1   H21  H22  H23
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C13
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C4
CONECT      H18    1 O1
CONECT      H19    1 C1
CONECT      H20    1 N4
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    7DZ             51
HETSYN     7DZ BI-D1870
HETNAM     7DZ (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth
HETNAM   2 7DZ yl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
FORMUL      7DZ    C19 H23 F2 N5 O2

RESIDUE   7E0     39
CONECT      C20    4 C13  H1   H2   H3
CONECT      C13    3 C20  C12  C14
CONECT      C12    4 C13  C11  H4   H5
CONECT      C11    4 C12  C10  H6   H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    4 C14  O3   C10  H9
CONECT      O3     2 C15  C6
CONECT      C10    4 C11  C15  C19  C9
CONECT      C19    4 C10  H10  H11  H12
CONECT      C9     4 C10  C18  C8   C16
CONECT      C18    4 C9   H13  H14  H15
CONECT      C8     4 C9   C7   H16  H17
CONECT      C7     4 C8   C6   H18  H19
CONECT      C16    4 C9   C6   C17  O6
CONECT      C6     4 O3   C7   C16  H20
CONECT      C17    4 C16  O6   H21  H22
CONECT      O6     2 C16  C17
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C6
CONECT      H21    1 C17
CONECT      H22    1 C17
END   
HET    7E0             39
HETSYN     7E0 (11beta)-12,13-epoxytrichothec-9-ene
HETNAM     7E0 trichothecene
FORMUL      7E0    C15 H22 O2

RESIDUE   7E1     66
CONECT      C01    3 C02  C29  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  O01
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C29  H4
CONECT      C07    3 C08  C06  H5
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  H6
CONECT      O01    2 C03  H7
CONECT      C11    3 C08  H8   C1
CONECT      C13    3 C14  C18  O02
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      CL1    1 C15
CONECT      S01    4 O05  O06  C26  O02
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      C23    3 C24  C27  C29
CONECT      C24    4 C23  C25  O07  H16
CONECT      C25    4 C24  C26  H17  H18
CONECT      C26    4 S01  C25  C28  H19
CONECT      C27    3 C23  C28  C30
CONECT      C28    4 C26  C27  O07  H21
CONECT      O07    2 C24  C28
CONECT      C29    3 C01  C05  C23
CONECT      C30    3 C27  C06  C10
CONECT      O02    2 C13  S01
CONECT      C06    3 C07  C30  H22
CONECT      C10    3 C09  C30  H23
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 O01
CONECT      H8     1 C11
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C06
CONECT      H23    1 C10
CONECT      C1     3 C11  C2   H9
CONECT      C2     4 C1   C3   H10  H24
CONECT      C3     4 C2   C4   H25  H26
CONECT      C4     4 C3   C5   H27  H28
CONECT      C5     3 C4   O1   O2
CONECT      O1     2 C5   H29
CONECT      O2     1 C5
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 O1
END   
HET    7E1             66
HETSYN     7E1 (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4
HETSYN   2 7E1 -hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)pheny
HETSYN   3 7E1 l)hex-5-enoic acid
HETNAM     7E1 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hyd
HETNAM   2 7E1 roxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}he
HETNAM   3 7E1 x-5-enoic acid
FORMUL      7E1    C30 H27 Cl1 O7 S1

RESIDUE   7E3     66
CONECT      C01    3 C02  C16  C18
CONECT      C02    4 C01  C03  O08  H2
CONECT      C03    4 C02  C15  H3   H4
CONECT      C04    4 C05  O02  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  C07  H9   H10
CONECT      C07    4 C06  C08  H11  H12
CONECT      C08    3 C07  O03  O04
CONECT      C09    3 C10  C14  O05
CONECT      C10    3 C09  C11  H13
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C09  C13  H16
CONECT      C15    4 C03  C17  S01  H17
CONECT      C16    3 C01  C17  C19
CONECT      C17    4 C15  C16  O08  H19
CONECT      C18    3 C01  C20  C24
CONECT      C19    3 C16  C25  C29
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O01
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C18  C23  H23
CONECT      C25    3 C19  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  O02
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C19  C28  H27
CONECT      O01    2 C22  H28
CONECT      O02    2 C04  C27
CONECT      O03    2 C08  H29
CONECT      O04    1 C08
CONECT      O05    2 C09  S01
CONECT      O06    1 S01
CONECT      O07    1 S01
CONECT      O08    2 C02  C17
CONECT      S01    4 C15  O05  O06  O07
CONECT      CL1    1 C11
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 O01
CONECT      H29    1 O03
END   
HET    7E3             66
HETNAM     7E3 5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hyd
HETNAM   2 7E3 roxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}p
HETNAM   3 7E3 entanoic acid
FORMUL      7E3    C29 H27 Cl1 O8 S1

RESIDUE   7E4     73
CONECT      C2     3 C3   O1   O2
CONECT      C3     4 C2   C4   H1   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C11    2 C12  C10
CONECT      C12    2 C11  C13
CONECT      C15    3 C16  C14  H13
CONECT      C16    3 C15  C17  C20
CONECT      C17    4 C16  C18  H14  H15
CONECT      C18    4 C17  C19  N22  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C21    3 C13  C20  H19
CONECT      N22    3 C18  C23  H20
CONECT      C23    3 N22  C32  N24
CONECT      C27    3 C32  C28  N26
CONECT      C30    3 C31  C29  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C23  C27  C31
CONECT      C33    3 C34  C38  C25
CONECT      C34    3 C33  C35  H23
CONECT      C35    3 C34  C36  H24
CONECT      C36    3 C35  N37  H25
CONECT      C38    3 C33  N37  H26
CONECT      O1     1 C2
CONECT      C9     4 C8   C10  H27  H28
CONECT      C10    4 C11  C9   H29  H30
CONECT      C13    3 C12  C21  C14
CONECT      C20    3 C16  C19  C21
CONECT      C14    3 C15  C13  H31
CONECT      C29    3 C30  C28  H32
CONECT      C28    3 C27  C29  H33
CONECT      N26    2 C27  C25
CONECT      C25    3 C33  N26  N24
CONECT      N24    2 C23  C25
CONECT      N37    2 C36  C38
CONECT      O2     2 C2   H34
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 N22
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C34
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C38
CONECT      H27    1 C9
CONECT      H28    1 C9
CONECT      H29    1 C10
CONECT      H30    1 C10
CONECT      H31    1 C14
CONECT      H32    1 C29
CONECT      H33    1 C28
CONECT      H34    1 O2
END   
HET    7E4             73
HETNAM     7E4 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,
HETNAM   2 7E4 3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
FORMUL      7E4    C33 H34 N4 O2

RESIDUE   7E5     31
CONECT      N1     3 C4   C3   H1
CONECT      C4     4 N1   C5   C1   H3
CONECT      C5     3 C4   O1   O2
CONECT      C6     3 C7   O3   C11
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C9   C11  H6
CONECT      O1     2 C5   H7
CONECT      O2     1 C5
CONECT      C1     4 C4   C2   H8   H9
CONECT      C3     4 N1   C2   H10  H11
CONECT      C2     4 C1   C3   O3   H12
CONECT      O3     2 C6   C2
CONECT      C9     3 C8   C10  H13
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  O5   O4
CONECT      O5     2 C12  H14
CONECT      O4     1 C12
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 O1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C9
CONECT      H14    1 O5
END   
HET    7E5             31
HETNAM     7E5 (2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxy
HETNAM   2 7E5 lic acid
FORMUL      7E5    C12 H13 N1 O5

RESIDUE   7E7     37
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   O7
CONECT      C8     3 N12  C9   O7
CONECT      C10    3 C9   N11  H3
CONECT      N12    3 C8   C23  N11
CONECT      C13    3 C14  C9   N16
CONECT      C15    3 C21  C14  H4
CONECT      C21    3 C15  N17  N20
CONECT      C22    4 C19  H5   H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C14    3 C13  C15  H9
CONECT      C19    3 C22  N18  N20
CONECT      C2     3 C1   C3   H10
CONECT      C23    4 N12  H11  H12  H13
CONECT      C3     3 C4   C2   H14
CONECT      C9     3 C8   C10  C13
CONECT      N11    2 C10  N12
CONECT      N16    2 C13  N20
CONECT      N17    2 C21  N18
CONECT      N18    2 C19  N17
CONECT      N20    3 C21  C19  N16
CONECT      O7     2 C6   C8
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C1
CONECT      H9     1 C14
CONECT      H10    1 C2
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C3
END   
HET    7E7             37
HETNAM     7E7 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]tri
HETNAM   2 7E7 azolo[4,3-b]pyridazine
FORMUL      7E7    C16 H14 N6 O1

RESIDUE   7E8     53
CONECT      O22    2 C19  H22
CONECT      C19    4 O22  C18 H191 H192
CONECT      O20    2 C18  H20
CONECT      C17    4 O16  C18 H171 H172
CONECT      O16    2 C17  C8
CONECT      C8     3 O16  O15  C7
CONECT      O15    1 C8
CONECT      C7     4 C8   C6   H7   H8
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C9   H1
CONECT      C9     4 C1   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C18    4 C19  O20  C17  H18
CONECT      H22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H20    1 O20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    7E8             53
HETSYN     7E8 7.7 MAG
HETNAM     7E8 (2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE
FORMUL      7E8    C17 H32 O4

RESIDUE   7E9     53
CONECT      O21    2 C20  H21
CONECT      C20    4 O21  C15 H201 H202
CONECT      O19    1 C80
CONECT      C17    4 O2   C15 H171 H172
CONECT      O2     2 C17  H2
CONECT      O1     2 C80  C15
CONECT      C14    4 C13  HE1  HF2  HG3
CONECT      C13    4 C14  C12  HD1  HE2
CONECT      C12    4 C13  C11  HC1  HD2
CONECT      C11    4 C12  C10  HB1  HC2
CONECT      C10    4 C11  C9   HA1  HB2
CONECT      C80    3 O19  O1   C2
CONECT      C9     4 C10  C8   H91  H92
CONECT      C15    4 C20  C17  O1   H15
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C80  C3  H21C H22C
CONECT      H21    1 O21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA1    1 C10
CONECT      HB2    1 C10
CONECT      HB1    1 C11
CONECT      HC2    1 C11
CONECT      HC1    1 C12
CONECT      HD2    1 C12
CONECT      HD1    1 C13
CONECT      HE2    1 C13
CONECT      HE1    1 C14
CONECT      HF2    1 C14
CONECT      HG3    1 C14
END   
HET    7E9             53
HETNAM     7E9 1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE
FORMUL      7E9    C17 H32 O4

RESIDUE   7EA     34
CONECT      N3     2 C1   N7
CONECT      C4     3 C8   C1   H1
CONECT      C5     3 C2   C9   H2
CONECT      C6     3 C10  C2   H3
CONECT      C8     3 C4   C11  H4
CONECT      C10    3 C6   C13  H5
CONECT      C13    3 C10  C9   O18
CONECT      C17    4 C12  H6   H7   H8
CONECT      C20    4 O18  H9   H10  H11
CONECT      C1     3 N3   C4   C2
CONECT      C11    3 C8   N15  N7
CONECT      C12    3 C17  N16  N7
CONECT      C19    4 O14  H12  H13  H14
CONECT      C2     3 C5   C6   C1
CONECT      C9     3 C5   C13  O14
CONECT      N15    2 C11  N16
CONECT      N16    2 C12  N15
CONECT      N7     3 N3   C11  C12
CONECT      O14    2 C19  C9
CONECT      O18    2 C13  C20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
END   
HET    7EA             34
HETNAM     7EA 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]
HETNAM   2 7EA pyridazine
FORMUL      7EA    C14 H14 N4 O2

RESIDUE   7EB     65
CONECT      C01    3 C02  C06  O03
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C04  C08  C16
CONECT      C08    3 C07  C09  C10
CONECT      C09    4 C08  C17  O01  H5
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  O02
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    4 C07  C18  O01  H10
CONECT      C17    4 C09  C18  S01  H11
CONECT      C18    4 C16  C17  H12  H13
CONECT      O01    2 C09  C16
CONECT      O02    2 C13  C19
CONECT      C19    4 O02  C20  H14  H15
CONECT      C20    4 C19  N01  H16  H17
CONECT      N01    3 C20  C21  C22
CONECT      C21    4 N01  H19  H20  H21
CONECT      C22    4 N01  H22  H23  H24
CONECT      O03    2 C01  H25
CONECT      S01    4 C17  O04  O05  O06
CONECT      O04    2 S01  C23
CONECT      C23    3 O04  C24  C28
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  BR
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C23  C27  H29
CONECT      BR     1 C26
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 O03
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C28
END   
HET    7EB             65
HETNAM     7EB 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]
HETNAM   2 7EB phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-e
HETNAM   3 7EB ne-2-sulfonate
FORMUL      7EB    C28 H28 Br1 N1 O6 S1

RESIDUE   7EC     72
CONECT      C01    3 C02  C06  O03
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C04  C08  C16
CONECT      C08    3 C07  C09  C10
CONECT      C09    4 C08  C17  O01  H5
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  O02
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    4 C07  C18  O01  H10
CONECT      C17    4 C09  C18  S01  H11
CONECT      C18    4 C16  C17  H12  H13
CONECT      O01    2 C09  C16
CONECT      O02    2 C13  C19
CONECT      C19    4 O02  C20  H14  H15
CONECT      C20    4 C19  N01  H16  H17
CONECT      N01    3 C20  C21  C25
CONECT      C21    4 N01  C22  H19  H20
CONECT      C22    4 C21  C23  H21  H22
CONECT      C23    4 C22  C24  H23  H24
CONECT      C24    4 C23  C25  H25  H26
CONECT      C25    4 N01  C24  H27  H28
CONECT      O03    2 C01  H29
CONECT      S01    4 C17  O04  O05  O06
CONECT      O04    2 S01  C26
CONECT      C26    3 O04  C1   C5
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 O03
CONECT      C1     3 C26  C2   H18
CONECT      C2     3 C1   C3   H30
CONECT      C3     3 C2   C4   BR
CONECT      C4     3 C3   C5   H31
CONECT      C5     3 C26  C4   H32
CONECT      BR     1 C3
CONECT      H18    1 C1
CONECT      H30    1 C2
CONECT      H31    1 C4
CONECT      H32    1 C5
END   
HET    7EC             72
HETNAM     7EC 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(p
HETNAM   2 7EC iperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-
HETNAM   3 7EC ene-2-sulfonate
FORMUL      7EC    C31 H32 Br1 N1 O6 S1

RESIDUE   7ED    100
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C37  C04  H6
CONECT      C37    3 C03  C38  C42
CONECT      C38    3 C37  C39  H7
CONECT      C39    3 C38  C40  H8
CONECT      C40    3 C39  O8   C41
CONECT      O8     2 C40  H9
CONECT      C41    3 C40  C42  H10
CONECT      C42    3 C37  C41  H11
CONECT      C04    4 C03  C05  C31  H12
CONECT      C05    3 C04  O5   O6
CONECT      O5     2 C05  C06
CONECT      C06    4 O5   C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  C09  H17  H18
CONECT      C09    4 C08  H19  H20  C10
CONECT      O6     1 C05
CONECT      C31    3 C04  C36  C32
CONECT      C36    3 C31  C35  H22
CONECT      C35    3 C36  C34  H23
CONECT      C34    3 C35  O7   C33
CONECT      O7     2 C34  H24
CONECT      C33    3 C34  C32  H25
CONECT      C32    3 C31  C33  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C38
CONECT      H8     1 C39
CONECT      H9     1 O8
CONECT      H10    1 C41
CONECT      H11    1 C42
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H22    1 C36
CONECT      H23    1 C35
CONECT      H24    1 O7
CONECT      H25    1 C33
CONECT      H26    1 C32
CONECT      C10    4 C09  C11  H21  H27
CONECT      C11    4 C10  C12  H28  H29
CONECT      C12    4 C11  C13  H30  H31
CONECT      C13    4 C12  O1   H32  H33
CONECT      O1     2 C13  C14
CONECT      C14    3 O1   O2   C15
CONECT      O2     1 C14
CONECT      C15    4 C14  C16  C25  H34
CONECT      C16    4 C15  C17  C19  H35
CONECT      C17    4 C16  C18  H36  H37
CONECT      C25    3 C15  C26  C30
CONECT      C19    3 C16  C20  C24
CONECT      C18    4 C17  H38  H39  H40
CONECT      C26    3 C25  C27  H41
CONECT      C27    3 C26  C28  H42
CONECT      C28    3 C27  C29  O4
CONECT      C29    3 C28  C30  H43
CONECT      C30    3 C25  C29  H44
CONECT      C20    3 C19  C21  H45
CONECT      C21    3 C20  C22  H46
CONECT      C22    3 C21  C23  O3
CONECT      C23    3 C22  C24  H47
CONECT      C24    3 C19  C23  H48
CONECT      O4     2 C28  H49
CONECT      O3     2 C22  H50
CONECT      H21    1 C10
CONECT      H27    1 C10
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      H34    1 C15
CONECT      H35    1 C16
CONECT      H36    1 C17
CONECT      H37    1 C17
CONECT      H38    1 C18
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C26
CONECT      H42    1 C27
CONECT      H43    1 C29
CONECT      H44    1 C30
CONECT      H45    1 C20
CONECT      H46    1 C21
CONECT      H47    1 C23
CONECT      H48    1 C24
CONECT      H49    1 O4
CONECT      H50    1 O3
END   
HET    7ED            100
HETSYN     7ED octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate)
HETNAM     7ED 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)
HETNAM   2 7ED -2,3-bis(4-hydroxyphenyl)pentanoate
FORMUL      7ED    C42 H50 O8

RESIDUE   7EE     58
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C04  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C11  H8
CONECT      C10    4 C05  C09  C14  H9
CONECT      C11    4 C09  C12  C15  H10
CONECT      C12    4 C11  C13  C17  C18
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      O01    2 C02  H15
CONECT      C15    4 C11  C16  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 C12  C16  O02  C19
CONECT      C18    4 C12  H20  H21  H22
CONECT      O02    2 C17  H23
CONECT      C19    2 C17  C20
CONECT      C20    2 C19  C21
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C23  C25  N01
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C21  C25  H27
CONECT      N01    3 C24  H28  H29
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 O01
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 O02
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 N01
CONECT      H29    1 N01
END   
HET    7EE             58
HETNAM     7EE (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),
HETNAM   2 7EE 2,4-trien-20-yne-3,17-diol
FORMUL      7EE    C26 H29 N1 O2

RESIDUE   7EF     43
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C08
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  O05  C06
CONECT      O05    2 C04  H3
CONECT      C06    3 C04  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C02  C07  C09
CONECT      C09    3 C08  C10  N21
CONECT      C10    3 C09  C11  C19
CONECT      C11    3 C10  C12  N20
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  F14  F15  F16
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      C17    3 C12  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C10  C18  H8
CONECT      N20    2 C11  N21
CONECT      N21    3 C09  N20  C22
CONECT      C22    4 N21  C23  H9   H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24  H12  H13  H14
CONECT      C26    4 C24  H15  H16  H17
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 O05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
END   
HET    7EF             43
HETNAM     7EF 4-[2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-ind
HETNAM   2 7EF azol-3-yl]benzene-1,3-diol
FORMUL      7EF    C19 H17 F3 N2 O2

RESIDUE   7EG     39
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C05
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C07  H3
CONECT      C05    3 C02  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  C17
CONECT      C09    3 C08  C10  C13
CONECT      C10    3 C09  N11  H6
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  H7
CONECT      C13    3 C09  O14  C15
CONECT      O14    2 C13  H8
CONECT      C15    3 C13  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C08  C16  C18
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21  H13
CONECT      C23    3 C21  C24  H14
CONECT      C24    3 C18  C23  H15
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C10
CONECT      H7     1 O12
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O22
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    7EG             39
HETNAM     7EG 2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-ter
HETNAM   2 7EG phenyl]-1~4~,2~4~,3~4~-triol
FORMUL      7EG    C19 H15 N1 O4

RESIDUE   7EH     29
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N06
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C17
CONECT      C05    3 C04  N06  N08
CONECT      N06    3 C02  C05  C07
CONECT      C07    4 N06  H3   H4   H5
CONECT      N08    2 C05  C09
CONECT      C09    3 N08  C10  H6
CONECT      C10    3 C09  C11  C17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      C17    3 C04  C10  H12
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
END   
HET    7EH             29
HETNAM     7EH 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine
FORMUL      7EH    C13 H12 N4

RESIDUE   7EI     83
CONECT      C10    3 C23  C30  H1
CONECT      C13    3 C21  N01  C12
CONECT      C15    3 C01  C11  C14
CONECT      C17    3 C20  C22  H3
CONECT      C20    3 C17  C16  H4
CONECT      C21    3 C13  C28  H5
CONECT      C22    3 C17  C01  C34
CONECT      C24    3 C09  C12  H6
CONECT      C26    4 C02  C19  S01  H7
CONECT      C28    3 C21  C09  H8
CONECT      C01    3 C15  C22  C02
CONECT      C02    4 C26  C01  O05  H10
CONECT      C03    3 C04  C11  H11
CONECT      F01    1 C08
CONECT      C04    3 C03  C23  H12
CONECT      C05    4 O01  H13  H14  H15
CONECT      C06    4 N01  C08  H16  H17
CONECT      N01    3 C13  C06  S01
CONECT      C07    4 C18  C27  H18  H19
CONECT      C08    4 F01  C06  F02  F03
CONECT      C09    3 C24  C28  O01
CONECT      C11    3 C15  C03  C30
CONECT      C12    3 C13  C24  H20
CONECT      F02    1 C08
CONECT      O01    2 C05  C09
CONECT      C14    4 C15  C19  O05  H21
CONECT      C16    3 C20  O03  C31
CONECT      C18    4 C07  C32  H22  H23
CONECT      O02    1 S01
CONECT      C19    4 C26  C14  H24  H25
CONECT      C23    3 C10  C04  O06
CONECT      C25    4 N02  C29  H26  H27
CONECT      N02    3 C25  C27  C33
CONECT      C27    4 C07  N02  H29  H30
CONECT      O03    2 C16  C29
CONECT      F03    1 C08
CONECT      C29    4 C25  O03  H31  H32
CONECT      O05    2 C02  C14
CONECT      S01    4 C26  N01  O02  O04
CONECT      C30    3 C10  C11  H33
CONECT      C31    3 C16  C34  H34
CONECT      C32    4 C18  C33  H35  H36
CONECT      O06    2 C23  H37
CONECT      C33    4 N02  C32  H38  H39
CONECT      C34    3 C22  C31  H40
CONECT      O04    1 S01
CONECT      H1     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C07
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 O06
CONECT      H38    1 C33
CONECT      H39    1 C33
CONECT      H40    1 C34
END   
HET    7EI             83
HETNAM     7EI (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4
HETNAM   2 7EI -[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroet
HETNAM   3 7EI hyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
FORMUL      7EI    C34 H37 F3 N2 O6 S1

RESIDUE   7EJ     82
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   N7   H5   H6
CONECT      C8     3 N7   C9   C18
CONECT      C10    3 C9   C11  H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C14  C16  H9
CONECT      C17    3 C12  C16  H10
CONECT      C21    4 C22  N20  H11  H12
CONECT      C22    4 C21  C24  C23  H13
CONECT      C24    4 C22  H14  H15  H16
CONECT      C1     4 O2   H17  H18  H19
CONECT      O2     2 C1   C3
CONECT      C3     4 C4   O2   H20  H21
CONECT      N7     3 C6   C8   C11
CONECT      C9     3 C8   C10  H22
CONECT      C11    3 C10  N7   C12
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 C15  C17  H24
CONECT      C18    3 C8   O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  C25
CONECT      C23    4 C22  H25  H26  H27
CONECT      C25    4 N20  C27  C32  H28
CONECT      C27    4 C25  N28  H29  H30
CONECT      N28    3 C27  C29  H31
CONECT      C29    4 N28  C30  H33  H34
CONECT      C30    4 C29  C32  C33  H35
CONECT      C32    4 C25  C30  H36  H37
CONECT      C33    3 C30  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C36  C40
CONECT      C36    4 N35  C37  H38  H39
CONECT      C37    4 C36  O38  H40  H41
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40  H42  H43
CONECT      C40    4 N35  C39  H44  H45
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C9
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 N28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C40
CONECT      H45    1 C40
END   
HET    7EJ             82
HETNAM     7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(mor
HETNAM   2 7EJ pholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-
HETNAM   3 7EJ 2-carboxamide
FORMUL      7EJ    C30 H44 N4 O4

RESIDUE   7EK     80
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   N9   C18
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C12  C16  H9
CONECT      C21    4 C22  N20  H10  H11
CONECT      C22    4 C21  C24  C23  H12
CONECT      C24    4 C22  H13  H14  H15
CONECT      C1     4 O2   H16  H17  H18
CONECT      O2     2 C1   C3
CONECT      C3     4 C4   O2   H19  H20
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    3 C7   N10  C12
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H21
CONECT      C16    3 C15  C17  H22
CONECT      C18    3 C8   O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  C25
CONECT      C23    4 C22  H23  H24  H25
CONECT      C25    4 N20  C27  C31  H26
CONECT      C27    4 C25  N28  H27  H28
CONECT      N28    3 C27  C29  H29
CONECT      C29    4 N28  C30  H31  H32
CONECT      C30    4 C29  C31  C32  H33
CONECT      C31    4 C25  C30  H34  H35
CONECT      C32    3 C30  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C39
CONECT      C35    4 N34  C36  H36  H37
CONECT      C36    4 C35  O37  H38  H39
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  H40  H41
CONECT      C39    4 N34  C38  H42  H43
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 N28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H43    1 C39
END   
HET    7EK             80
HETNAM     7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(mor
HETNAM   2 7EK pholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-tr
HETNAM   3 7EK iazole-4-carboxamide
FORMUL      7EK    C28 H42 N6 O4

RESIDUE   7EL     28
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C18
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C05  C07  C16
CONECT      C07    3 C06  CL   C09
CONECT      CL     1 C07
CONECT      C09    3 C07  O10  C11
CONECT      O10    2 C09  H4
CONECT      C11    3 C09  C12  C15
CONECT      C12    3 C11  N13  H5
CONECT      N13    2 C12  O14
CONECT      O14    2 N13  H6
CONECT      C15    3 C11  C16  H7
CONECT      C16    3 C06  C15  H8
CONECT      C17    3 C05  C18  H9
CONECT      C18    3 C02  C17  H10
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 O10
CONECT      H5     1 C12
CONECT      H6     1 O14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
END   
HET    7EL             28
HETNAM     7EL 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,
HETNAM   2 7EL 4'-diol
FORMUL      7EL    C13 H10 Cl1 N1 O3

RESIDUE   7EM     42
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C26
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  C07  S24
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C16
CONECT      C09    3 C08  C10  C15
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12  H7
CONECT      C14    3 C12  C15  H8
CONECT      C15    3 C09  C14  H9
CONECT      C16    3 C08  C17  S24
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  O21  C22
CONECT      O21    2 C20  H12
CONECT      C22    3 C20  C23  H13
CONECT      C23    3 C17  C22  H14
CONECT      S24    2 C06  C16
CONECT      C25    3 C05  C26  H15
CONECT      C26    3 C02  C25  H16
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 O13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 O21
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C26
END   
HET    7EM             42
HETNAM     7EM 4,4',4''-(thiene-2,3,5-triyl)triphenol
FORMUL      7EM    C22 H16 O3 S1

RESIDUE   7EN     32
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03 CL05  C06
CONECT     CL05    1 C04
CONECT      C06    3 C04  C07  C21
CONECT      C07    3 C06  C08  S19
CONECT      C08    3 C07  C09  C17
CONECT      C09    3 C08  C10  C16
CONECT      C10    3 C09 CL11  C12
CONECT     CL11    1 C10
CONECT      C12    3 C10  C13  H3
CONECT      C13    3 C12  O14  C15
CONECT      O14    2 C13  H4
CONECT      C15    3 C13  C16  H5
CONECT      C16    3 C09  C15  H6
CONECT      C17    3 C08  C18  H7
CONECT      C18    3 C17  S19  H8
CONECT      S19    3 C07  C18  O20
CONECT      O20    1 S19
CONECT      C21    3 C06  C22  H9
CONECT      C22    3 C02  C21  H10
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C12
CONECT      H4     1 O14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C21
CONECT      H10    1 C22
END   
HET    7EN             32
HETNAM     7EN (1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-th
HETNAM   2 7EN iophen-1-one
FORMUL      7EN    C16 H10 Cl2 O3 S1

RESIDUE   7EO     32
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C06
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03 CL05  C08
CONECT     CL05    1 C04
CONECT      C06    3 C02  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C04  C07  C09
CONECT      C09    3 C08  C10  S13
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  S13  C15
CONECT      S13    3 C09  C12  O14
CONECT      O14    1 S13
CONECT      C15    3 C12  C16  C22
CONECT      C16    3 C15 CL17  C18
CONECT     CL17    1 C16
CONECT      C18    3 C16  C19  H7
CONECT      C19    3 C18  O20  C21
CONECT      O20    2 C19  H8
CONECT      C21    3 C19  C22  H9
CONECT      C22    3 C15  C21  H10
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 O20
CONECT      H9     1 C21
CONECT      H10    1 C22
END   
HET    7EO             32
HETNAM     7EO 2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophe
HETNAM   2 7EO n-1-one
FORMUL      7EO    C16 H10 Cl2 O3 S1

RESIDUE   7EP     48
CONECT      C      3 O    CA   H
CONECT      N      3 CA   CAS  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAN  SAQ  HB
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAD    4 CAZ  HAD HADA HADB
CONECT      OAF    2 CAR HOAF
CONECT      OAG    1 CAS
CONECT      OAH    1 CAR
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAL    3 CAJ  CAU  HAL
CONECT      NAN    3 CB   CAY HNAN
CONECT      OAO    2 CAA  CAT
CONECT      OAP    2 CAB  CAU
CONECT      SAQ    2 CB   CAZ
CONECT      CAR    3 OAF  OAH  CAY
CONECT      CAS    3 N    OAG  CAV
CONECT      CAT    3 CAK  OAO  CAV
CONECT      CAU    3 CAL  OAP  CAV
CONECT      CAV    3 CAS  CAT  CAU
CONECT      CAY    4 NAN  CAR  CAZ  HAY
CONECT      CAZ    4 CAC  CAD  SAQ  CAY
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT      HAY    1 CAY
END   
HET    7EP             48
HETSYN     7EP methicillin, bound form
HETNAM     7EP (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino
HETNAM   2 7EP }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli
HETNAM   3 7EP c acid
FORMUL      7EP    C17 H22 N2 O6 S1

RESIDUE   7EQ     32
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C06
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  F05  C08
CONECT      F05    1 C04
CONECT      C06    3 C02  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C04  C07  C09
CONECT      C09    3 C08  C10  S13
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  S13  C15
CONECT      S13    3 C09  C12  O14
CONECT      O14    1 S13
CONECT      C15    3 C12  C16  C22
CONECT      C16    3 C15  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H7
CONECT      C19    3 C18  O20  C21
CONECT      O20    2 C19  H8
CONECT      C21    3 C19  C22  H9
CONECT      C22    3 C15  C21  H10
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 O20
CONECT      H9     1 C21
CONECT      H10    1 C22
END   
HET    7EQ             32
HETNAM     7EQ 2,5-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~4~-thiophe
HETNAM   2 7EQ n-1-one
FORMUL      7EQ    C16 H10 F2 O3 S1

RESIDUE   7ER     33
CONECT      F01    1 C01
CONECT      C01    3 F01  C02  C06
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  O01  C04
CONECT      O01    2 C03  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  C10
CONECT      C08    3 C07  S01  H5
CONECT      S01    4 C08  O02  O03  C09
CONECT      O02    1 S01
CONECT      O03    1 S01
CONECT      C09    3 S01  C10  H9
CONECT      C10    3 C07  C09  C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  F02  C13
CONECT      F02    1 C12
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  O04  C15
CONECT      O04    2 C14  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      H1     1 C02
CONECT      H2     1 O01
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C08
CONECT      H9     1 C09
CONECT      H11    1 C13
CONECT      H12    1 O04
CONECT      H13    1 C15
CONECT      H14    1 C16
END   
HET    7ER             33
HETNAM     7ER 3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophe
HETNAM   2 7ER ne-1,1-dione
FORMUL      7ER    C16 H10 F2 O4 S1

RESIDUE   7ES     31
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C06
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  F05  C08
CONECT      F05    1 C04
CONECT      C06    3 C02  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C04  C07  C09
CONECT      C09    3 C08  C10  S21
CONECT      C10    3 C09  C11  C19
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  F13  C14
CONECT      F13    1 C12
CONECT      C14    3 C12  C15  H5
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H6
CONECT      C17    3 C15  C18  H7
CONECT      C18    3 C11  C17  H8
CONECT      C19    3 C10  C20  H9
CONECT      C20    3 C19  S21  H10
CONECT      S21    2 C09  C20
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C14
CONECT      H6     1 O16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
END   
HET    7ES             31
HETNAM     7ES 4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)
FORMUL      7ES    C16 H10 F2 O2 S1

RESIDUE   7ET     72
CONECT      C01    3 C02  C06  O03
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C04  C08  C16
CONECT      C08    3 C07  C09  C10
CONECT      C09    4 C08  C17  O01  H5
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  O02
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    4 C07  C18  O01  H10
CONECT      C17    4 C09  C18  S01  H11
CONECT      C18    4 C16  C17  H12  H13
CONECT      O01    2 C09  C16
CONECT      O02    2 C13  C19
CONECT      C19    4 O02  C20  H14  H15
CONECT      C20    4 C19  N01  H16  H17
CONECT      N01    3 C20  C21  C22
CONECT      C21    4 N01  C29  H19  H20
CONECT      C22    4 N01  C30  H21  H22
CONECT      O03    2 C01  H23
CONECT      S01    4 C17  O04  O05  O06
CONECT      O04    2 S01  C23
CONECT      C23    3 O04  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  F01
CONECT      C28    3 C23  C27  H27
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      C29    4 C21  C31  H28  H29
CONECT      C30    4 C22  C31  H30  H31
CONECT      C31    4 C29  C30  H32  H33
CONECT      F01    1 C27
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 O03
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
END   
HET    7ET             72
HETNAM     7ET 3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(
HETNAM   2 7ET piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5
HETNAM   3 7ET -ene-2-sulfonate
FORMUL      7ET    C31 H32 F1 N1 O6 S1

RESIDUE   7EV     66
CONECT      C01    3 C02  C05  C07
CONECT      C02    4 C01  C03  O01  H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C06  S01  H5
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O01  H7
CONECT      O01    2 C02  C06
CONECT      C07    3 C01  C09  C13
CONECT      C08    3 C05  C14  C18
CONECT      C09    3 C07  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  O02
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C07  C12  H11
CONECT      C14    3 C08  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  O03
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C08  C17  H15
CONECT      O02    2 C11  C7
CONECT      O03    2 C16  H17
CONECT      S01    4 C04  O07  O08  O06
CONECT      O07    1 S01
CONECT      O08    1 S01
CONECT      O06    2 S01  C1
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H5     1 C04
CONECT      H7     1 C06
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H17    1 O03
CONECT      C1     3 O06  C2   C5
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C3   C6   BR1
CONECT      C5     3 C1   C6   H19
CONECT      C6     3 C4   C5   H20
CONECT      BR1    1 C4
CONECT      C7     4 O02  C8   H21  H22
CONECT      C8     4 C7   C9   H23  H24
CONECT      C9     4 C8   C19  H25  H26
CONECT      C19    4 C9   C20  H27  H28
CONECT      C20    3 C19  O1   O2
CONECT      O1     1 C20
CONECT      O2     2 C20  H31
CONECT      H4     1 C03
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H16    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H31    1 O2
END   
HET    7EV             66
HETNAM     7EV 5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydr
HETNAM   2 7EV oxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pe
HETNAM   3 7EV ntanoic acid
FORMUL      7EV    C29 H27 Br1 O8 S1

RESIDUE   7EX     17
CONECT      C1     4 C2   C6   O    H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   O    H10
CONECT      O      2 C1   C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
END   
HET    7EX             17
HETNAM     7EX (1R,6S)-7-oxabicyclo[4.1.0]heptane
FORMUL      7EX    C6 H10 O1

RESIDUE   7EY     36
CONECT      C4     3 C5   N3   SAO
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 C5   N1   SAN
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      OAB    1 CAP
CONECT      CAP    3 OAB  OAC  CAK
CONECT      OAC    2 CAP  H1
CONECT      CAK    4 CAP  CAJ  H2   H3
CONECT      CAJ    4 CAK  SAN  H4   H5
CONECT      SAN    2 C6   CAJ
CONECT      C2     3 N1   N3   H6
CONECT      SAO    2 C4   CAI
CONECT      CAI    3 SAO  CAS  H7
CONECT      CAS    3 C5   CAI  CAR
CONECT      CAR    3 CAS  CAG  CAH
CONECT      CAG    3 CAR  CAE  H9
CONECT      CAE    3 CAG  CAQ  H10
CONECT      CAQ    3 CAE  CAA  CAF
CONECT      CAA    4 CAQ  H11  H12  H13
CONECT      CAF    3 CAQ  CAH  H14
CONECT      CAH    3 CAR  CAF  H15
CONECT      H1     1 OAC
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 C2
CONECT      H7     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAF
CONECT      H15    1 CAH
END   
HET    7EY             36
HETNAM     7EY 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfan
HETNAM   2 7EY ylpropanoic acid
FORMUL      7EY    C16 H14 N2 O2 S2

RESIDUE   7EZ     60
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  O1
CONECT      C7     4 C6   C8   O2   H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C9   C11  H16
CONECT      C11    4 C10  C12  H17  H18
CONECT      O4     1 C22
CONECT      C22    3 O4   O3   C21
CONECT      O3     2 C22  H19
CONECT      C21    4 C22  C20  H20  H21
CONECT      C20    4 C21  C19  H22  H23
CONECT      C19    3 C20  C18  H24
CONECT      C18    3 C19  C17  H25
CONECT      C17    4 C18  C16  H26  H27
CONECT      C16    3 C17  C15  H28
CONECT      C15    3 C16  C14  H29
CONECT      C14    4 C15  C13  H30  H31
CONECT      C13    3 C14  C12  H32
CONECT      C12    3 C11  C13  H33
CONECT      O2     2 C7   H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 O3
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C16
CONECT      H29    1 C15
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C13
CONECT      H33    1 C12
CONECT      H34    1 O2
CONECT      O1     2 C6   H11
CONECT      H11    1 O1
END   
HET    7EZ             60
HETNAM     7EZ (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,1
HETNAM   2 7EZ 0,13,19-pentaenoic acid
FORMUL      7EZ    C22 H34 O4

RESIDUE   7F1     95
CONECT      C01    4 N01  C02  C05  H01
CONECT      N01    3 C01  C14  H1
CONECT      O01    1 S01
CONECT      S01    4 O01  O02  C03  C04
CONECT      C02    3 C01  C03  H2
CONECT      N02    3 C08  C09  H02
CONECT      O02    1 S01
CONECT      C03    3 S01  C02  H3
CONECT      N03    3 C15  C20  H03
CONECT      O03    1 C14
CONECT      C04    4 S01 H041 H042 H043
CONECT      N04    3 C21  C29  H04
CONECT      O04    1 C20
CONECT      C05    4 C01  C06 H051 H052
CONECT      N05    3 C26  C27  C28
CONECT      O05    2 C24  C25
CONECT      C06    3 C05  C07  C09
CONECT      N06    3 C31  C32  H06
CONECT      O06    1 C29
CONECT      C07    3 C06  C08  C10
CONECT      C08    3 N02  C07  C13
CONECT      C09    3 N02  C06  H09
CONECT      C10    3 C07  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  H13
CONECT      C14    3 N01  O03  C15
CONECT      C15    4 N03  C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    3 N03  O04  C21
CONECT      C21    4 N04  C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C30  C32
CONECT      C24    4 O05  C27 H241 H242
CONECT      C25    4 O05  C26 H251 H252
CONECT      C26    4 N05  C25 H261 H262
CONECT      C27    4 N05  C24 H271 H272
CONECT      C28    4 N05  C29 H281 H282
CONECT      C29    3 N04  O06  C28
CONECT      C30    3 C23  C31  C33
CONECT      C31    3 N06  C30  C36
CONECT      C32    3 N06  C23  H32
CONECT      C33    3 C30  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H01    1 C01
CONECT      H1     1 N01
CONECT      H2     1 C02
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H3     1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT      H02    1 N02
CONECT      H09    1 C09
CONECT      H03    1 N03
CONECT      H15    1 C15
CONECT      H04    1 N04
CONECT      H21    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H06    1 N06
CONECT      H32    1 C32
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    7F1             95
HETNAM     7F1 (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3
HETNAM   2 7F1 -en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-y
HETNAM   3 7F1 lethanoylamino)propanoyl]amino]-4-methyl-pentanamide
FORMUL      7F1    C36 H46 N6 O6 S1

RESIDUE   7F2     28
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   CE   H4   H5
CONECT      CE     4 C2   CD   H6   H7
CONECT      CD     4 CE   CG   H8   H9
CONECT      CG     4 CD   CB   H10  H11
CONECT      CB     4 CG   CA   H12  H13
CONECT      CA     4 CB   C    O1   H14
CONECT      C      4 CA   O    H15  H16
CONECT      O      2 C    H17
CONECT      O1     2 CA   H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 CE
CONECT      H7     1 CE
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      H10    1 CG
CONECT      H11    1 CG
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CA
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 O
CONECT      H18    1 O1
END   
HET    7F2             28
HETNAM     7F2 (2R)-octane-1,2-diol
FORMUL      7F2    C8 H18 O2

RESIDUE   7F3     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H6
CONECT      F7     1 C5
CONECT      C8     3 C4   N9   N34
CONECT      N9     2 C8   C10
CONECT      C10    4 C3   N9   C11  C24
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F23
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      F23    1 C14
CONECT      C24    3 C10  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      N34    3 C8  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
END   
HET    7F3             48
HETNAM     7F3 (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-
HETNAM   2 7F3 (trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
FORMUL      7F3    C24 H14 F5 N5

RESIDUE   7F4     21
CONECT      O      1 C
CONECT      C      3 O    NZ   CA
CONECT      NZ     3 C    CE   H1
CONECT      CE     4 NZ   CD   H2   H3
CONECT      CD     4 CE   CG   H4   H5
CONECT      CG     4 CD   CB   H6   H7
CONECT      CB     4 CG   CA   H8   H9
CONECT      CA     4 C    CB   N    H10
CONECT      N      3 CA   H11  H12
CONECT      H1     1 NZ
CONECT      H2     1 CE
CONECT      H3     1 CE
CONECT      H4     1 CD
CONECT      H5     1 CD
CONECT      H6     1 CG
CONECT      H7     1 CG
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CA
CONECT      H11    1 N
CONECT      H12    1 N
END   
HET    7F4             21
HETNAM     7F4 (3~{R})-3-azanylazepan-2-one
FORMUL      7F4    C6 H12 N2 O1

RESIDUE   7F5     47
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  N03  H02
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  C05  C06
CONECT      C05    3 N01  C04  H05
CONECT      C06    4 C04  H06 H06A H06B
CONECT      C1'    3 C2'  C22  C6'
CONECT      N11    2 C12  C16
CONECT      C12    3 N03  N11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20 HN19
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C1'  C21  H22 H22A
CONECT      C3'    3 C2'  C4'  F7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      F7'    1 C3'
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     H06B    1 C06
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
END   
HET    7F5             47
HETNAM     7F5 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)p
HETNAM   2 7F5 yrimidin-4-yl]ethyl}propan-1-amine
FORMUL      7F5    C19 H22 F1 N5

RESIDUE   7F6     30
CONECT      C1     4 C2   O1   C9   H1
CONECT      C2     4 C1   C3   H2   O2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C3   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      O1     2 C1   H9
CONECT      C9     3 C1   C14  C10
CONECT      C14    3 C9   C13  H10
CONECT      C13    3 C14  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 O1
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      O2     2 C2   H3
CONECT      H3     1 O2
END   
HET    7F6             30
HETSYN     7F6 cis-stilbene epoxide, bound form
HETNAM     7F6 (1R,2R)-1,2-diphenylethane-1,2-diol
FORMUL      7F6    C14 H14 O2

RESIDUE   7F7     44
CONECT      OAE    2 PAX  H1
CONECT      PAX    4 OAE  OAF  OAC  OAQ
CONECT      OAF    1 PAX
CONECT      OAC    2 PAX  H2
CONECT      OAQ    2 PAX  CAM
CONECT      CAM    4 OAQ  CAT  H3   H4
CONECT      CAT    3 CAM  CAH  CAV
CONECT      CAH    3 CAT  NAO  H5
CONECT      NAO    2 CAH  CAS
CONECT      CAS    3 NAO  CAA  CAU
CONECT      CAA    4 CAS  H6   H7   H8
CONECT      CAU    3 CAS  OAD  CAV
CONECT      OAD    2 CAU  H9
CONECT      CAV    3 CAT  CAU  CAG
CONECT      CAG    3 CAV  N    H10
CONECT      N      2 CAG  CA
CONECT      CA     4 N    CB   C    H11
CONECT      CB     4 CA   CAJ  H12  H13
CONECT      CAJ    4 CB   CAI  H14  H15
CONECT      CAI    4 CAJ  CAK  H16  H17
CONECT      CAK    4 CAI  NAP  H18  H19
CONECT      NAP    3 CAK  C    H20
CONECT      C      3 CA   NAP  O
CONECT      O      1 C
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAC
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAH
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 OAD
CONECT      H10    1 CAG
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 NAP
END   
HET    7F7             44
HETNAM     7F7 [6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylidene
HETNAM   2 7F7 azepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen 
HETNAM   3 7F7 phosphate
FORMUL      7F7    C14 H20 N3 O6 P1

RESIDUE   7F9     45
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C7   C8   C17
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   O4
CONECT      N2     3 C15  C16  H2
CONECT      O2     2 C11  C14
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C4   H4
CONECT      C4     3 C3   O3   C5
CONECT      O4     2 C2   H5
CONECT      C5     3 C4   C6   C7
CONECT      O5     1 C15
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   C5
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      C14    4 O2   H11  H12  H13
CONECT      C15    3 N2   O5   C17
CONECT      C16    4 N2   C18  H14  H15
CONECT      C17    4 N1   C15  H16  H17
CONECT      C18    4 C16  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 O4
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
END   
HET    7F9             45
HETNAM     7F9 ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-met
HETNAM   2 7F9 hoxyphenyl)-2,4-bis(oxidanyl)benzamide
FORMUL      7F9    C18 H20 N2 O5

RESIDUE   7FA     57
CONECT      C1     4 P1   C2   H1   H2
CONECT      P1     4 C1   O2   O1   F1
CONECT      C2     4 C1   C3   H3   H4
CONECT      O2     2 P1   CM
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C6   C8   H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     3 C8   C10  H15
CONECT      CM     4 O2   H16  H17  H18
CONECT      C10    3 C9   C11  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    3 C11  C13  H22
CONECT      C13    3 C12  C14  H24
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  H34  H35  H36
CONECT      O1     1 P1
CONECT      F1     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 CM
CONECT      H17    1 CM
CONECT      H18    1 CM
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H24    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C18
END   
HET    7FA             57
HETNAM     7FA methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosph
HETNAM   2 7FA onofluoridate
FORMUL      7FA    C19 H34 F1 O2 P1

RESIDUE   7FB     22
CONECT      O2     2 C6   H1
CONECT      C6     4 O2   C5   H2   H3
CONECT      C5     4 C6   C4   O1   H4
CONECT      C4     4 C5   C3   H5   H13
CONECT      C3     4 C4   C2   H6   H14
CONECT      C2     4 C3   C1   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      O1     2 C5   H12
CONECT      H1     1 O2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 O1
CONECT      H13    1 C4
CONECT      H14    1 C3
END   
HET    7FB             22
HETNAM     7FB (2R)-hexane-1,2-diol
FORMUL      7FB    C6 H14 O2

RESIDUE   7FC     31
CONECT      C10    3 C08  C18  H1
CONECT      C15    3 CL5  C11  C12
CONECT      C17    3 CL6  C11  C23
CONECT      C20    3 O13  C18  C19
CONECT      C21    3 C22  O02  C19
CONECT      C22    3 C21  C12  C23
CONECT      O01    1 C14
CONECT      O02    1 C21
CONECT      O03    2 C14  H3
CONECT      O04    2 C19  H4
CONECT      CL5    1 C15
CONECT      CL6    1 C17
CONECT      C07    3 C09  C16  H5
CONECT      C08    3 C10  C16  H6
CONECT      C09    3 C07  C18  H7
CONECT      C11    3 C15  C17  H8
CONECT      C12    3 C15  C22  H9
CONECT      O13    2 C20  C23
CONECT      C14    3 O01  O03  C16
CONECT      C16    3 C07  C08  C14
CONECT      C18    3 C10  C20  C09
CONECT      C19    3 C20  C21  O04
CONECT      C23    3 C17  C22  O13
CONECT      H1     1 C10
CONECT      H3     1 O03
CONECT      H4     1 O04
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C12
END   
HET    7FC             31
HETNAM     7FC 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chrome
HETNAM   2 7FC n-2-yl]benzoic acid
FORMUL      7FC    C16 H8 Cl2 O5

RESIDUE   7FD     53
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C05
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C07  H3
CONECT      C05    3 C02  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  C22
CONECT      C09    3 C08  C10  C21
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  H9   C1
CONECT      C20    3 C12  C21  H12
CONECT      C21    3 C09  C20  H13
CONECT      C22    3 C08  C23  C27
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 C22  C26  H23  H24
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      C1     3 C13  C2   H6
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   C5
CONECT      C5     4 O2   C6   H10  H11
CONECT      C6     4 C5   H14  H25  H26
CONECT      H6     1 C1
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H14    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C6
END   
HET    7FD             53
HETNAM     7FD ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phen
HETNAM   2 7FD yl}prop-2-enoate
FORMUL      7FD    C24 H26 O3

RESIDUE   7FE     67
CONECT      CL     1 C23
CONECT      C1     3 O1   C2   C6
CONECT      N1     3 C7   C8   C10
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C22  C23
CONECT      O2     2 C3   H3
CONECT      C3     3 C2   O2   C4
CONECT      N3     2 C23  C24
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 C16  C27  C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O3   C4
CONECT      C8     4 N1   C9   H7   H8
CONECT      C9     3 C8   C11  C15
CONECT      C10    3 N1   C17  C21
CONECT      C11    3 C9   C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C9   C14  H12
CONECT      C16    4 N4   C13  H13  H14
CONECT      C17    3 C10  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C10  C20  H18
CONECT      C22    3 N2   C19  C25
CONECT      C23    3 CL   N2   N3
CONECT      C24    3 N3   C25  H19
CONECT      C25    3 C22  C24  C26
CONECT      C26    4 C25  H20  H21  H22
CONECT      C27    4 N4   C28  H23  H24
CONECT      C28    4 C27  C29  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 N4   C29  H29  H30
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
END   
HET    7FE             67
HETNAM     7FE ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,
HETNAM   2 7FE 4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]
HETNAM   3 7FE methyl]benzamide
FORMUL      7FE    C30 H29 Cl1 N4 O3

RESIDUE   7FF     29
CONECT      N1     3 C10  C2   C3
CONECT      C4     3 C7   C13  C2
CONECT      C5     3 C2   C11  H1
CONECT      C7     3 C4   C8   H2
CONECT      C8     3 C7   N12  C11
CONECT      C10    4 N1   C14  H3   H4
CONECT      N12    3 C8   H5   H6
CONECT      C13    4 C4   C14  H7   H8
CONECT      C15    4 O9   H9   H10  H11
CONECT      C2     3 N1   C4   C5
CONECT      C3     3 N1   O6   O9
CONECT      O6     1 C3
CONECT      O9     2 C15  C3
CONECT      C11    3 C5   C8   H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 N12
CONECT      H6     1 N12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C14
END   
HET    7FF             29
HETNAM     7FF methyl 6-azanyl-3,4-dihydro-2H-quinoline-1-carboxylate
FORMUL      7FF    C11 H14 N2 O2

RESIDUE   7FG     60
CONECT      C01    4 C02  C08  H1   H2
CONECT      C02    4 C01  C03  H3   H25
CONECT      C03    4 C02  C04  H4   H26
CONECT      C04    4 C03  C05  C09  H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C01  C07  C09  H12
CONECT      C09    3 C04  C08  C10
CONECT      C10    3 C09  C11  C12
CONECT      C11    3 C10  C18  C22
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  O01
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C12  C16  H18
CONECT      C18    3 C11  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C19  C21  C1
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C11  C21  H23
CONECT      O01    2 C15  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 O01
CONECT      C1     3 C20  C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C2   O2   O1
CONECT      O2     2 C3   C6
CONECT      O1     1 C3
CONECT      C6     4 O2   C7   H21  H27
CONECT      C7     4 C6   H28  H29  H30
CONECT      H25    1 C02
CONECT      H26    1 C03
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H21    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C7
END   
HET    7FG             60
HETNAM     7FG ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-h
HETNAM   2 7FG ydroxyphenyl)methyl}phenyl)prop-2-enoate
FORMUL      7FG    C27 H30 O3

RESIDUE   7FH     16
CONECT      S1     1 C1
CONECT      C1     3 S1   C2   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   C5
CONECT      C6     4 C4   F1   F2   F3
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      F3     1 C6
CONECT      C5     3 C4   N1   H4
CONECT      N1     3 C1   C5   O1
CONECT      O1     2 N1   H6
CONECT      H1     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H6     1 O1
END   
HET    7FH             16
HETNAM     7FH 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione
FORMUL      7FH    C6 H4 F3 N1 O1 S1

RESIDUE   7FI     28
CONECT      C4     4 C6   C2   O5   H1
CONECT      C6     4 C4   C8   O7   H2
CONECT      C8     4 C6   C9   H3   H4
CONECT      C10    4 C9   C11  C12  H5
CONECT      O3     2 C2   H6
CONECT      C2     3 C4   O3   O1
CONECT      O1     1 C2
CONECT      O5     2 C4   H7
CONECT      O7     2 C6   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C11    4 C10  H11  H12  H13
CONECT      C12    4 C10  H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 O3
CONECT      H7     1 O5
CONECT      H8     1 O7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
END   
HET    7FI             28
HETSYN     7FI 2R,3R-2,3-dihydroxy-6-methyl-heptanoate
HETNAM     7FI (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid
FORMUL      7FI    C8 H16 O4

RESIDUE   7FJ     42
CONECT      C01    4 C02  C09  H1   H2
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  H7   H8
CONECT      C09    3 C01  C08  C10
CONECT      C10    3 C09  C11  C17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  O01  C15
CONECT      O01    2 C14  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  H15
CONECT      C17    3 C10  C18  C22
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  O02  C21
CONECT      O02    2 C20  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C17  C21  H20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 O01
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 O02
CONECT      H19    1 C21
CONECT      H20    1 C22
END   
HET    7FJ             42
HETNAM     7FJ 4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]dipheno
HETNAM   2 7FJ l
FORMUL      7FJ    C22 H18 O2

RESIDUE   7FK     52
CONECT      O3     1 C19
CONECT      C19    3 O3   N    C18
CONECT      N      3 C19  C    C1
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C18    3 C19  C17  C13
CONECT      C17    3 C18  O2   C16
CONECT      O2     2 C17  H2
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  O1   C14
CONECT      O1     2 C15  H1
CONECT      C14    3 C15  CL   C13
CONECT      CL     1 C14
CONECT      C13    3 C18  C14  C12
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  O    C10
CONECT      O      1 C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 N    C2  H11C H12C
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 O2
CONECT      H16    1 C16
CONECT      H1     1 O1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
END   
HET    7FK             52
HETNAM     7FK 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-o
HETNAM   2 7FK ctahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione
FORMUL      7FK    C20 H26 Cl1 N1 O4

RESIDUE   7FL     44
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C21
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C06  C15  C20
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    4 C18  C20  H19  H20
CONECT      C20    4 C14  C19  H21  H22
CONECT      C21    3 C05  C22  H23
CONECT      C22    3 C02  C21  H24
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
END   
HET    7FL             44
HETNAM     7FL 4,4'-(cycloheptylidenemethylene)diphenol
FORMUL      7FL    C20 H22 O2

RESIDUE   7FM     65
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C17  C12  C14
CONECT      C17    4 C13  C16  H2   H3
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  N22  N26
CONECT      C24    3 C23  C25  H4
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  N08
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N18
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 N01  C05  H5
CONECT      C07    4 C05  F37  F38  F39
CONECT      N08    3 C02  C09  H6
CONECT      C09    3 C10  N08  C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C13  C11  N15
CONECT      C14    3 C13  C09  H8
CONECT      N15    3 C12  C16  C30
CONECT      C16    4 C17  N15  H9   H10
CONECT      N18    3 C04  C19  H11
CONECT      C19    4 C20  N18  H12  H13
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  H14
CONECT      C25    3 C20  C24  H15
CONECT      N26    3 C21  C27  S28
CONECT      C27    4 N26  C29  H16  H17
CONECT      S28    4 N26  O34  O35  C36
CONECT      C29    4 C27  C32  H18  H19
CONECT      C30    3 N15  O31  C33
CONECT      O31    1 C30
CONECT      C32    4 C29  C33  H20  H21
CONECT      C33    4 C30  C32  H22  H23
CONECT      O34    1 S28
CONECT      O35    1 S28
CONECT      C36    4 S28  H24  H25  H26
CONECT      F37    1 C07
CONECT      F38    1 C07
CONECT      F39    1 C07
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C24
CONECT      H5     1 C06
CONECT      H6     1 N08
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
END   
HET    7FM             65
HETNAM     7FM 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,2
HETNAM   2 7FM 3,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrid
HETNAM   3 7FM o[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicos
HETNAM   4 7FM in-20(6H)-one
FORMUL      7FM    C25 H26 F3 N7 O3 S1

RESIDUE   7FN     15
CONECT      OAH    2 CAF  H1
CONECT      CAF    3 OAH  OAI  CAA
CONECT      OAI    1 CAF
CONECT      CAA    3 CAF  OAE  CAB
CONECT      OAE    2 CAA  CAD
CONECT      CAD    3 OAE  CAG  CAC
CONECT      CAG    3 CAD  OAK  OAJ
CONECT      OAK    2 CAG  H2
CONECT      OAJ    1 CAG
CONECT      CAC    3 CAD  CAB  H3
CONECT      CAB    3 CAA  CAC  H4
CONECT      H1     1 OAH
CONECT      H2     1 OAK
CONECT      H3     1 CAC
CONECT      H4     1 CAB
END   
HET    7FN             15
HETNAM     7FN 2,5 Furan Dicarboxylic Acid
FORMUL      7FN    C6 H4 O5

RESIDUE   7FO     51
CONECT      C01    3 C02  C05  C08
CONECT      C02    4 C01  C03  O01  H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C06  S01  H5
CONECT      C05    3 C01  C06  C07
CONECT      C06    4 C04  C05  O01  H7
CONECT      O01    2 C02  C06
CONECT      C07    3 C05  C14  C18
CONECT      C08    3 C01  C09  C13
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  O03
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C08  C12  H11
CONECT      C14    3 C07  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  O02
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C07  C17  H15
CONECT      O02    2 C16  H16
CONECT      O03    2 C11  H17
CONECT      C19    3 C20  C24  O04
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  I01
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      I01    1 C22
CONECT      S01    4 C04  O05  O06  O04
CONECT      O05    1 S01
CONECT      O06    1 S01
CONECT      O04    2 C19  S01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O02
CONECT      H17    1 O03
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
END   
HET    7FO             51
HETNAM     7FO 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxab
HETNAM   2 7FO icyclo[2.2.1]hept-5-ene-2-sulfonate
FORMUL      7FO    C24 H19 I1 O6 S1

RESIDUE   7FP     58
CONECT      C01    3 C02  C05  C08
CONECT      C02    4 C01  C03  O01  H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C06  S01  H5
CONECT      C05    3 C01  C06  C07
CONECT      C06    4 C04  C05  O01  H7
CONECT      O01    2 C02  C06
CONECT      C07    3 C05  C14  C18
CONECT      C08    3 C01  C09  C13
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  O03
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C08  C12  H11
CONECT      C14    3 C07  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  O02
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C07  C17  H15
CONECT      O02    2 C16  H16
CONECT      O03    2 C11  H17
CONECT      C19    3 C20  C24  O04
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  N01
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      N01    3 C22  C25  H22
CONECT      C25    3 N01  C26  O05
CONECT      C26    4 C25  H23  H24  H25
CONECT      O05    1 C25
CONECT      S01    4 C04  O06  O07  O04
CONECT      O06    1 S01
CONECT      O07    1 S01
CONECT      O04    2 C19  S01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O02
CONECT      H17    1 O03
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 N01
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
END   
HET    7FP             58
HETNAM     7FP 4-(acetylamino)phenyl (1S,2R,4S)-5,6-bis(4-hydroxypheny
HETNAM   2 7FP l)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
FORMUL      7FP    C26 H23 N1 O7 S1

RESIDUE   7FQ     61
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C04  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C11  H8
CONECT      C10    4 C05  C09  C14  H9
CONECT      C11    4 C09  C12  C15  H10
CONECT      C12    4 C11  C13  C17  C18
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      C15    4 C11  C16  H15  H16
CONECT      C16    4 C15  C17  C19  H17
CONECT      C17    4 C12  C16  O03  H18
CONECT      C18    4 C12  H19  H20  H21
CONECT      O01    2 C02  H22
CONECT      C19    4 C16  H23  H24  C1
CONECT      O03    2 C17  H26
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 O01
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H26    1 O03
CONECT      C1     3 C19  C2   C6
CONECT      C2     3 C1   C3   H25
CONECT      C3     3 C2   C4   H27
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H28
CONECT      C6     3 C1   C5   H29
CONECT      O1     2 C4   C8
CONECT      C8     4 O1   H30  H31  H32
CONECT      H25    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C8
CONECT      H31    1 C8
CONECT      H32    1 C8
END   
HET    7FQ             61
HETNAM     7FQ (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyph
HETNAM   2 7FQ enyl)methyl]estra-1,3,5(10)-triene-3,17-diol
FORMUL      7FQ    C26 H32 O3

RESIDUE   7FR     62
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C04  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C11  H8
CONECT      C10    4 C05  C09  C14  H9
CONECT      C11    4 C09  C12  C15  H10
CONECT      C12    4 C11  C13  C17  C27
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      C15    4 C11  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    3 C12  C16  N01
CONECT      O01    2 C02  H19
CONECT      N01    2 C17  C1
CONECT      C27    4 C12  H21  H22  H23
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 O01
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      C1     3 N01  C2   C6
CONECT      C2     3 C1   C3   H20
CONECT      C3     3 C2   C4   H24
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H25
CONECT      C6     3 C1   C5   H26
CONECT      C7     4 C4   C8   C9   H27
CONECT      C8     4 C7   H28  H29  H30
CONECT      C9     4 C7   H31  H32  H33
CONECT      H20    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C8
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 C9
END   
HET    7FR             62
HETNAM     7FR (9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}es
HETNAM   2 7FR tra-1,3,5(10)-trien-3-ol
FORMUL      7FR    C27 H33 N1 O1

RESIDUE   7FS     64
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C04  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C11  H8
CONECT      C10    4 C05  C09  C14  H9
CONECT      C11    4 C09  C12  C15  H10
CONECT      C12    4 C11  C13  C17  C18
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      C15    4 C11  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C12  C16  N01  H19
CONECT      O01    2 C02  H20
CONECT      N01    3 C17  H21  C1
CONECT      C18    4 C12  H24  H25  H26
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O01
CONECT      H21    1 N01
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      C1     3 N01  C2   C6
CONECT      C2     3 C1   C3   H22
CONECT      C3     3 C2   C4   H23
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H27
CONECT      C6     3 C1   C5   H28
CONECT      C7     4 C4   C8   C9   H29
CONECT      C8     4 C7   H30  H31  H32
CONECT      C9     4 C7   H33  H34  H35
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C7
CONECT      H30    1 C8
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C9
CONECT      H34    1 C9
CONECT      H35    1 C9
END   
HET    7FS             64
HETNAM     7FS (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino
HETNAM   2 7FS }estra-1(10),2,4-trien-3-ol
FORMUL      7FS    C27 H35 N1 O1

RESIDUE   7FT     51
CONECT      C13    3 C12  N14  C18
CONECT      C15    3 N14  C16  H1
CONECT      C17    3 C16  C18  O27
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C26    4 C18  H5   H6   H7
CONECT      C28    4 O27  H8   H9   H10
CONECT      CL     1 C06
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  N11
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 CL   N01  C05
CONECT      N07    3 C04  C08  C12
CONECT      C08    3 N07  C09  H11
CONECT      C09    3 C05  C08  C19
CONECT      N11    3 C02  H12  H13
CONECT      C12    4 C13  N07  H14  H15
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C17  C29
CONECT      C18    3 C13  C17  C26
CONECT      C19    4 C20  C09  H16  H17
CONECT      C23    3 C22  C24  H18
CONECT      C25    3 C20  C24  H19
CONECT      O27    2 C17  C28
CONECT      C29    4 C16  H20  H21  H22
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C08
CONECT      H12    1 N11
CONECT      H13    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    7FT             51
HETNAM     7FT 4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)met
HETNAM   2 7FT hyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
FORMUL      7FT    C22 H22 Cl1 N5 O1

RESIDUE   7FU     24
CONECT      N1     3 N15  H1   H2
CONECT      C6     3 C7   C10  S5
CONECT      C7     3 C6   N4   C12
CONECT      C8     3 C9   O11  N15
CONECT      C10    3 C6   C9   H3
CONECT      C13    3 C9   C12  H4
CONECT      N2     3 N14  H5   H6
CONECT      C3     3 N4   S5   N14
CONECT      N4     2 C7   C3
CONECT      S5     2 C6   C3
CONECT      C9     3 C8   C10  C13
CONECT      O11    1 C8
CONECT      C12    3 C7   C13  H7
CONECT      N14    3 N2   C3   H8
CONECT      N15    3 N1   C8   H9
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C12
CONECT      H8     1 N14
CONECT      H9     1 N15
END   
HET    7FU             24
HETNAM     7FU 2-Hydrazino-1,3-benzothiazole-6-carbohydrazide
FORMUL      7FU    C8 H9 N5 O1 S1

RESIDUE   7FV     56
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C1   H4
CONECT      O8     2 C3   H5
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C16
CONECT      C12    4 N11  C13  C15  H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C17  H9   H10
CONECT      C15    4 C12  H11  H12  H13
CONECT      C16    3 N11  C17  C21
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C16  C20  H16
CONECT      C22    3 C19  N23  C25
CONECT      N23    2 C22  C27
CONECT      C24    3 C25  C26  H17
CONECT      C25    3 C22  C24  C32
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 N23  C26  C28
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C26  C30  H21
CONECT      C32    4 C25  H22  H23  H24
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O7
CONECT      H5     1 O8
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C24
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C32
END   
HET    7FV             56
HETNAM     7FV [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methyl
HETNAM   2 7FV quinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanon
HETNAM   3 7FV e
FORMUL      7FV    C27 H24 N2 O3

RESIDUE   7FW     65
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C1   H4
CONECT      O8     2 C3   H5
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C19
CONECT      C12    4 N11  C13  H6   H7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C13  C17  H12
CONECT      C19    3 N11  C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      C25    3 C22  N26  O27
CONECT      N26    3 C25  C28  C29
CONECT      O27    1 C25
CONECT      C28    4 N26  H17  H18  H19
CONECT      C29    4 N26  C30  H20  H21
CONECT      C30    3 C29  C32  C33
CONECT      C31    3 C32  C34  H22
CONECT      C32    3 C30  C31  H23
CONECT      C33    3 C30  C35  H24
CONECT      C34    3 C31  C35  N39
CONECT      C35    3 C33  C34  N36
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38  H25
CONECT      C38    3 C37  N39  H26
CONECT      N39    2 C34  C38
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O7
CONECT      H5     1 O8
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C37
CONECT      H26    1 C38
END   
HET    7FW             65
HETNAM     7FW ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]
HETNAM   2 7FW -2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide
FORMUL      7FW    C31 H26 N4 O4

RESIDUE   7FX     35
CONECT      C01    4 C05  N08  H1   H2
CONECT      C02    4 C04  C05  N13  H3
CONECT      C03    3 C06  N08  N13
CONECT      C04    4 C02  F10  F11  F12
CONECT      C05    4 C01  C02  H4   H5
CONECT      C06    3 C03  C07  H6
CONECT      C07    3 C06  N09  H7
CONECT      N08    3 C01  C03  C22
CONECT      N09    2 C07  N13
CONECT      N13    3 C02  C03  N09
CONECT      C14    3 C15  C19  C22
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  O21
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  H11
CONECT      O21    2 C17  H12
CONECT      C22    3 N08  C14  O23
CONECT      O23    1 C22
CONECT      F10    1 C04
CONECT      F11    1 C04
CONECT      F12    1 C04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 O20
CONECT      H12    1 O21
END   
HET    7FX             35
HETNAM     7FX [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-
HETNAM   2 7FX 6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methano
HETNAM   3 7FX ne
FORMUL      7FX    C14 H12 F3 N3 O3

RESIDUE   7FY     39
CONECT      CAG    4 CAW  CAS  H1   H2
CONECT      CAW    3 CAG  OAD  CAR
CONECT      OAD    1 CAW
CONECT      CAR    3 CAW  OAA  CAE
CONECT      OAA    1 CAR
CONECT      CAE    4 CAR  CAF  H3   H4
CONECT      CAF    3 CAE  CAS  H5
CONECT      CAS    3 CAG  CAF  NAQ
CONECT      NAQ    3 CAS  SAX  H6
CONECT      SAX    4 NAQ  OAB  OAC  CAV
CONECT      OAB    1 SAX
CONECT      OAC    1 SAX
CONECT      CAV    3 SAX  CAP  CAO
CONECT      CAP    3 CAV  CAN  H7
CONECT      CAN    3 CAP  CAU  H8
CONECT      CAO    3 CAV  CAM  H9
CONECT      CAM    3 CAO  CAU  H10
CONECT      CAU    3 CAN  CAM  CAT
CONECT      CAT    3 CAU  CAK  CAL
CONECT      CAK    3 CAT  CAI  H11
CONECT      CAI    3 CAK  CAH  H12
CONECT      CAH    3 CAI  CAJ  H13
CONECT      CAJ    3 CAH  CAL  H14
CONECT      CAL    3 CAT  CAJ  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 NAQ
CONECT      H7     1 CAP
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 CAM
CONECT      H11    1 CAK
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
END   
HET    7FY             39
HETNAM     7FY ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-b
HETNAM   2 7FY enzenesulfonamide
FORMUL      7FY    C18 H15 N1 O4 S1

RESIDUE   7FZ     37
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C18
CONECT      C03    3 C02  C04  C05
CONECT      C04    4 C03  H2   H3   H4
CONECT      C05    3 C03  C06  H5
CONECT      C06    3 C05  C07  C17
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  C14
CONECT      C10    4 C09  C11  H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  O13  C14  H11
CONECT      O13    2 C12  H12
CONECT      C14    3 C09  C12  C15
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C07  C15  H14
CONECT      C17    3 C06  C18  H15
CONECT      C18    3 C02  C17  C19
CONECT      C19    4 C18  H16  H17  H18
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 O13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
END   
HET    7FZ             37
HETNAM     7FZ (1S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-in
HETNAM   2 7FZ den-1-ol
FORMUL      7FZ    C17 H18 O2

RESIDUE   7G0     40
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      O01    2 C02  H5
CONECT      C07    4 C05  C08  C12  H6
CONECT      C08    4 C07  C09  H7   H8
CONECT      C09    4 C08  C10  C13  H9
CONECT      C10    4 C09  C11  C15  C16
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C07  C11  H12  H13
CONECT      C13    4 C09  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C10  C14  O02  H18
CONECT      O02    2 C15  H19
CONECT      C16    4 C10  H20  H21  H22
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 O01
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 O02
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
END   
HET    7G0             40
HETNAM     7G0 (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-
HETNAM   2 7G0 1H-inden-1-ol
FORMUL      7G0    C16 H22 O2

RESIDUE   7G1     44
CONECT      C01    4 C02  C06  H1   H2
CONECT      C02    4 C01  C03  C07  C10
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C05  C16  H5
CONECT      C05    4 C04  C06  C15  C18
CONECT      C06    4 C01  C05  H6   H7
CONECT      C07    3 C02  C08  C11
CONECT      C08    3 C07  C09  C14
CONECT      C09    4 C08  C10  H8   H9
CONECT      C10    4 C02  C09  H10  H11
CONECT      C11    3 C07  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  O01
CONECT      C14    3 C08  C13  H14
CONECT      O01    2 C13  H15
CONECT      C15    4 C05  C17  O02  H16
CONECT      C16    4 C04  C17  H17  H18
CONECT      C17    4 C15  C16  H19  H20
CONECT      O02    2 C15  H21
CONECT      C18    4 C05  H22  H23  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 O01
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 O02
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
END   
HET    7G1             44
HETNAM     7G1 (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7'
HETNAM   2 7G1 ,7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
FORMUL      7G1    C18 H24 O2

RESIDUE   7G2     28
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C17
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C16
CONECT      C06    3 C05  C07  C15
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C08  N10  H5
CONECT      N10    2 C09  O11
CONECT      O11    2 N10  H6
CONECT      C12    3 C08  O13  C14
CONECT      O13    2 C12  H7
CONECT      C14    3 C12  C15  H8
CONECT      C15    3 C06  C14  H9
CONECT      C16    3 C05  C17  H10
CONECT      C17    3 C02  C16  F18
CONECT      F18    1 C17
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 O13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
END   
HET    7G2             28
HETNAM     7G2 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4
HETNAM   2 7G2 ,4'-diol
FORMUL      7G2    C13 H10 F1 N1 O3

RESIDUE   7G3     28
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C17
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C16
CONECT      C06    3 C05  C07  C15
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C08  N10  H5
CONECT      N10    2 C09  O11
CONECT      O11    2 N10  H6
CONECT      C12    3 C08  O13  C14
CONECT      O13    2 C12  H7
CONECT      C14    3 C12  C15  H8
CONECT      C15    3 C06  C14  H9
CONECT      C16    3 C05  C17  H10
CONECT      C17    3 C02  C16  H11
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 O13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
END   
HET    7G3             28
HETNAM     7G3 3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
FORMUL      7G3    C13 H11 N1 O3

RESIDUE   7G4     21
CONECT      C11    4 C12  C15  RU   H1
CONECT      C12    4 C11  C13  RU   H2
CONECT      C13    4 C12  C14  RU   H3
CONECT      C14    4 C13  C15  RU   H4
CONECT      C15    4 C11  C14  RU   H5
CONECT      C16    4 RU   C17  C20  H6
CONECT      C17    4 C16  RU   C18  H7
CONECT      C18    4 RU   C17  C19  H8
CONECT      C19    4 RU   C18  C20  H9
CONECT      C20    4 C16  RU   C19  H10
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
END   
HET    7G4             21
HETSYN     7G4 bis[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
HETNAM     7G4 ruthenocene
FORMUL      7G4    C10 H10 Ru1

RESIDUE   7G5     35
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  O01  C04
CONECT      O01    2 C03  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  C10
CONECT      C08    4 C07  S01  H6   H7
CONECT      S01    4 C08  O02  O03  C09
CONECT      O02    1 S01
CONECT      O03    1 S01
CONECT      C09    4 S01  C10  H8   H9
CONECT      C10    3 C07  C09  C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  O04  C15
CONECT      O04    2 C14  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 O01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 O04
CONECT      H13    1 C15
CONECT      H14    1 C16
END   
HET    7G5             35
HETNAM     7G5 3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thio
HETNAM   2 7G5 phene-1,1-dione
FORMUL      7G5    C16 H14 O4 S1

RESIDUE   7G6     80
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C6   H2
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   N9   H4
CONECT      C10    3 C5   N9   O12
CONECT      C11    3 C21  N9   C17
CONECT      C13    4 C2   C15  C16  H5
CONECT      C15    4 C13  C16  H6   H7
CONECT      C16    4 C13  C15  H8   H9
CONECT      C19    3 C20  C18  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C11  C20  H12
CONECT      C22    4 C17  O23  H13  H14
CONECT      C24    3 C18  C25  C29
CONECT      N26    3 C27  C25  C44
CONECT      C27    3 N26  C28  O45
CONECT      C31    3 N30  N32  C36
CONECT      C33    3 C34  N32  H15
CONECT      C34    3 C33  C35  N37
CONECT      C35    3 C34  C36  H16
CONECT      C4     3 C1   C5   F14
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C3   C7   C5
CONECT      N9     3 C8   C10  C11
CONECT      O12    1 C10
CONECT      F14    1 C4
CONECT      C17    3 C11  C22  C18
CONECT      C18    3 C19  C24  C17
CONECT      O23    2 C22  H17
CONECT      C25    3 C24  N26  H18
CONECT      C28    3 C27  C29  N30
CONECT      C29    3 C24  C28  H19
CONECT      N30    3 C31  C28  H20
CONECT      N32    2 C31  C33
CONECT      C36    3 C31  C35  H21
CONECT      N37    3 C34  C38  C42
CONECT      C38    4 N37  C39  H22  H23
CONECT      C39    4 C38  N40  H24  H25
CONECT      N40    3 C39  C41  C43
CONECT      C41    4 N40  C42  H27  H28
CONECT      C42    4 N37  C41  H29  H30
CONECT      C43    4 N40  H31  H32  H33
CONECT      C44    4 N26  H34  H35  H36
CONECT      O45    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C33
CONECT      H16    1 C35
CONECT      H17    1 O23
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 N30
CONECT      H21    1 C36
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 C43
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C44
END   
HET    7G6             80
HETNAM     7G6 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-met
HETNAM   2 7G6 hyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6
HETNAM   3 7G6 -oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
FORMUL      7G6    C35 H35 F1 N6 O3

RESIDUE   7G7     83
CONECT      C1     3 C2   C9   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N4   H2
CONECT      C7     4 C6   O8   H3   H4
CONECT      C9     3 C1   N26  C30
CONECT      C11    3 C12  N10  O20
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  N15  H5
CONECT      C16    3 C12  C17  F21
CONECT      C19    3 C13  C18  H6
CONECT      C22    4 C24  C18  C23  C25
CONECT      C24    4 C22  H7   H8   H9
CONECT      N26    2 C9   N27
CONECT      C30    3 C9   C29  H10
CONECT      C31    4 N27  H11  H12  H13
CONECT      C34    3 C35  N33  N39
CONECT      C35    3 C34  C36  H14
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N10
CONECT      C6     3 C1   C7   C5
CONECT      O8     2 C7   H15
CONECT      N10    3 C11  C5   N15
CONECT      N15    2 C14  N10
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C19  C22  C17
CONECT      O20    1 C11
CONECT      F21    1 C16
CONECT      C23    4 C22  H17  H18  H19
CONECT      C25    4 C22  H20  H21  H22
CONECT      N27    3 N26  C31  C28
CONECT      C28    3 N27  C29  O32
CONECT      C29    3 C30  C28  N33
CONECT      O32    1 C28
CONECT      N33    3 C34  C29  H23
CONECT      C36    3 C35  C37  H24
CONECT      C37    3 C36  C38  C40
CONECT      C38    3 C37  N39  H25
CONECT      N39    2 C34  C38
CONECT      C40    4 C37  C41  C45  H26
CONECT      C41    4 C40  C42  H27  H28
CONECT      C42    4 C41  N43  H29  H30
CONECT      N43    3 C42  C44  C46
CONECT      C44    4 N43  C45  H32  H33
CONECT      C45    4 C40  C44  H34  H35
CONECT      C46    4 N43  H36  H37  H38
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C14
CONECT      H6     1 C19
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C30
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C35
CONECT      H15    1 O8
CONECT      H16    1 C17
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N33
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C40
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H32    1 C44
CONECT      H33    1 C44
CONECT      H34    1 C45
CONECT      H35    1 C45
CONECT      H36    1 C46
CONECT      H37    1 C46
CONECT      H38    1 C46
END   
HET    7G7             83
HETNAM     7G7 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-m
HETNAM   2 7G7 ethyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]
HETNAM   3 7G7 -6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin
HETNAM   4 7G7 -1-one
FORMUL      7G7    C34 H37 F1 N8 O3

RESIDUE   7G8     61
CONECT      C4     3 C5   C3   N7
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 N7   O10  C9
CONECT      C13    3 C14  F18  C12
CONECT      C20    3 C21  C25  N19
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C23  C25  H5
CONECT      C28    3 C29  C27  H6
CONECT      O34    1 C33
CONECT      C33    3 O34  N35  C31
CONECT      N35    3 C33  C36  H7
CONECT      C36    4 N35  H8   H9   H10
CONECT      C31    3 C33  N30  C32
CONECT      N30    2 C31  C29
CONECT      C29    3 C28  N30  H11
CONECT      C32    3 C31  C27  H12
CONECT      C27    3 C28  C32  O26
CONECT      O26    2 C27  C23
CONECT      C23    3 C22  C24  O26
CONECT      C25    3 C20  C24  H13
CONECT      N19    3 C20  C16  H14
CONECT      C16    3 N19  N15  N17
CONECT      N15    2 C16  C14
CONECT      C14    3 C13  N15  H15
CONECT      F18    1 C13
CONECT      N17    2 C16  C12
CONECT      C12    3 C13  N17  N11
CONECT      N11    3 C12  C2   H16
CONECT      C2     3 N11  C3   C1
CONECT      C3     3 C4   C2   H17
CONECT      C1     3 C6   C2   H18
CONECT      N7     3 C4   C8   H19
CONECT      O10    1 C8
CONECT      C9     4 C8   C37  H20  H21
CONECT      C37    4 C9   H22  H23  H24
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 N35
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C29
CONECT      H12    1 C32
CONECT      H13    1 C25
CONECT      H14    1 N19
CONECT      H15    1 C14
CONECT      H16    1 N11
CONECT      H17    1 C3
CONECT      H18    1 C1
CONECT      H19    1 N7
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C37
END   
HET    7G8             61
HETNAM     7G8 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]p
HETNAM   2 7G8 yrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-car
HETNAM   3 7G8 boxamide
FORMUL      7G8    C26 H24 F1 N7 O3

RESIDUE   7G9     55
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   N3   H1
CONECT      C8     3 C9   C13  N7
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C8   C12  H5
CONECT      C15    4 C16  O14  H6   H7
CONECT      C16    4 C15  O17  H8   H9
CONECT      O17    2 C16  C18
CONECT      C20    3 C21  N19  C25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  N26  C23
CONECT      C24    3 C23  C25  H11
CONECT      N26    3 C22  C27  H12
CONECT      C27    3 N26  C28  O30
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N19
CONECT      N7     3 C8   C4   H13
CONECT      O14    2 C11  C15
CONECT      C18    4 O17  H14  H15  H16
CONECT      N19    3 C20  C6   H17
CONECT      C23    3 C22  C24  H18
CONECT      C25    3 C20  C24  H19
CONECT      C28    4 C27  C29  H20  H23
CONECT      C29    4 C28  H21  H22  H24
CONECT      O30    1 C27
CONECT      F31    1 C1
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 N26
CONECT      H13    1 N7
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 N19
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C28
CONECT      H24    1 C29
END   
HET    7G9             55
HETNAM     7G9 ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]ami
HETNAM   2 7G9 no]pyrimidin-4-yl]amino]phenyl]propanamide
FORMUL      7G9    C22 H24 F1 N5 O3

RESIDUE   7GA     23
CONECT      CA     4 C    C8   C6   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C8     4 CA   C9  H81C H82C
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C6     4 CA  H61C H62C H63C
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      HXT    1 OXT
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    7GA             23
HETNAM     7GA 2,4-DIMETHYLPENTANAL
FORMUL      7GA    C7 H14 O2

RESIDUE   7GB     58
CONECT      C2     3 N1   N3   H1
CONECT      C8     3 N7   N9   O10
CONECT      C11    4 C12  C15  N7   H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    4 C12  N14  H5   H6
CONECT      C15    4 C11  N14  H7   H8
CONECT      C16    3 O17  N14  C18
CONECT      O17    1 C16
CONECT      C19    3 C20  C18  H9
CONECT      C20    4 C19  H10  H11  H12
CONECT      C22    3 C27  N9   C23
CONECT      C24    3 C23  C25  H13
CONECT      C27    3 C22  C26  H14
CONECT      O28    2 C25  C29
CONECT      C30    3 C31  C29  H15
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C32  C34  H18
CONECT      C34    3 C33  C29  H19
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 N1   C5   N21
CONECT      N7     3 C8   C11  C4
CONECT      N9     3 C8   C22  C5
CONECT      O10    1 C8
CONECT      N14    3 C13  C15  C16
CONECT      C18    3 C16  C19  H20
CONECT      N21    3 C6   H21  H22
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  O28  C26
CONECT      C26    3 C27  C25  H24
CONECT      C29    3 O28  C30  C34
CONECT      H1     1 C2
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C18
CONECT      H21    1 N21
CONECT      H22    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C26
END   
HET    7GB             58
HETNAM     7GB 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-
HETNAM   2 7GB yl]-7-(4-phenoxyphenyl)purin-8-one
FORMUL      7GB    C25 H24 N6 O3

RESIDUE   7GC     30
CONECT      C1     4 C5   H1   H2   H3
CONECT      C9     3 C5   C12  H4
CONECT      C14    3 C15  C13  H5
CONECT      C15    3 C14  C5   H6
CONECT      C18    3 C19  N10  H7
CONECT      C19    3 C18  S8   H8
CONECT      N2     3 S4   C16  H9
CONECT      O3     1 S4
CONECT      S4     4 N2   O3   O7   C13
CONECT      C5     3 C1   C9   C15
CONECT      N6     3 C16  C17  H10
CONECT      O7     1 S4
CONECT      S8     2 C19  C17
CONECT      N10    2 C18  C17
CONECT      O11    1 C16
CONECT      C12    3 C9   C13  H11
CONECT      C13    3 C14  S4   C12
CONECT      C16    3 N2   N6   O11
CONECT      C17    3 N6   S8   N10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C9
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N2
CONECT      H10    1 N6
CONECT      H11    1 C12
END   
HET    7GC             30
HETSYN     7GC 4-methyl-N-[(1,3-thiazol-2-yl)carbamoyl]benzene-1-sulfo
HETSYN   2 7GC namide
HETNAM     7GC 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide
FORMUL      7GC    C11 H11 N3 O3 S2

RESIDUE   7GD     28
CONECT      C05    3 C03  C07  H1
CONECT      C06    3 C11  C08  H2
CONECT      C01    3 C02  C03  H3
CONECT      N14    2 C11  C10
CONECT      C11    3 C06  N14  N17
CONECT      C02    3 C01  C04  H4
CONECT      C03    3 C05  C01  H5
CONECT      C04    3 C02  C07  H6
CONECT      C12    4 C07  C08  H7   H8
CONECT      C07    3 C05  C04  C12
CONECT      C08    3 C06  C12  C09
CONECT      C09    3 C08  C10  N13
CONECT      C10    3 N14  C09  N16
CONECT      N13    3 C09  N15  H9
CONECT      N15    2 N13  N16
CONECT      N16    2 C10  N15
CONECT      N17    3 C11  H10  H11
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N13
CONECT      H10    1 N17
CONECT      H11    1 N17
END   
HET    7GD             28
HETNAM     7GD 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
FORMUL      7GD    C12 H11 N5

RESIDUE   7GE     21
CONECT      C10    3 C09  C11  H11
CONECT      C13    3 C08  C12  N14
CONECT      CL1    1 RU2
CONECT      CL3    1 RU2
CONECT      CL4    1 RU2
CONECT      CL5    1 RU2
CONECT      N06    3 RU2  C07  N14
CONECT      C07    3 N06  C08  H1
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H91
CONECT      C11    3 C10  C12  H31
CONECT      C12    3 C13  C11  H21
CONECT      N14    3 C13  N06  H2
CONECT      H11    1 C10
CONECT      H91    1 C09
CONECT      H31    1 C11
CONECT      H21    1 C12
CONECT      CL2    1 RU2
CONECT      H1     1 C07
CONECT      H2     1 N14
END   
HET    7GE             21
HETNAM     7GE pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium
HETNAM   2 7GE (1-)
FORMUL      7GE    C7 H6 Cl5 N2 Ru1

RESIDUE   7GF     33
CONECT      C2     4 N3   C1   H10  H11
CONECT      N3     3 C2   H12  H13
CONECT      C4     3 C1   O5   O6
CONECT      C1     3 C2   C4   C8
CONECT      O5     1 C4
CONECT      O6     2 C4   C7
CONECT      C7     4 O6   H1   H2   H3
CONECT      C8     3 C1   N9   S12
CONECT      N9     3 C8   C10  C13
CONECT      C10    3 N9   C11  O20
CONECT      C11    4 C10  S12  H4   H5
CONECT      S12    2 C8   C11
CONECT      C13    3 N9   C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  BR
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C13  C17  H9
CONECT      BR     1 C16
CONECT      O20    1 C10
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 N3
CONECT      H13    1 N3
END   
HET    7GF             33
HETNAM     7GF methyl (2Z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylide
HETNAM   2 7GF ne-1,3-thiazolidin-2-ylidene]propanoate
FORMUL      7GF    C13 H13 Br1 N2 O3 S1

RESIDUE   7GG     43
CONECT      C14    3 C13  C15  H1
CONECT      C10    3 N09  N11  N18
CONECT      C12    3 C13  N11  C17
CONECT      C13    3 C14  C12  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  N03  H6   H7
CONECT      N03    3 C02  C04  C06
CONECT      C04    4 N03  C05  H8   H9
CONECT      C05    4 C04  H10  H11  H12
CONECT      C06    3 N03  C07  H13
CONECT      C07    3 C06  C08  H14
CONECT      C08    3 C07  N09  C20
CONECT      N09    2 C10  C08
CONECT      N11    3 C10  C12  H15
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C12  C16  H18
CONECT      N18    2 C10  C19
CONECT      C19    3 N18  C20  N23
CONECT      C20    3 C08  C19  N21
CONECT      N21    3 C20  C22  H19
CONECT      C22    3 N21  N23  H20
CONECT      N23    2 C19  C22
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 N11
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 N21
CONECT      H20    1 C22
END   
HET    7GG             43
HETNAM     7GG 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-pu
HETNAM   2 7GG rin-2-amine
FORMUL      7GG    C17 H20 N6

RESIDUE   7GI     44
CONECT      C      3 O    N    C12
CONECT      O      1 C
CONECT      N      3 C    C1   H1
CONECT      C1     4 N    C2   H2   H3
CONECT      C2     4 C1   C3   O1   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      O1     2 C2   C4
CONECT      C4     3 O1   C5   C9
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   F    C8
CONECT      F      1 C7
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  N1   H11
CONECT      C11    4 C10  H12  H13  H14
CONECT      N1     3 C10  C17  H15
CONECT      C17    3 N1   N4   C16
CONECT      N4     2 C17  C13
CONECT      C13    3 N4   C12  N2
CONECT      C12    3 C    C13  C14
CONECT      C14    3 C12  N3   H16
CONECT      N3     2 C14  N2
CONECT      N2     3 C13  N3   C15
CONECT      C15    3 N2   C16  H17
CONECT      C16    3 C17  C15  H18
CONECT      H1     1 N
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 N1
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
END   
HET    7GI             44
HETSYN     7GI TPX-0005
HETNAM     7GI Repotrectinib
FORMUL      7GI    C18 H18 F1 N5 O2

RESIDUE   7GJ     55
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     2 C6   C2
CONECT      N2     3 C2   CAV  H2
CONECT      N3     2 C4   C2
CONECT      CAL    4 CAJ  CBB  H3   H4
CONECT      CAJ    4 CAL  CAI  H5   H6
CONECT      CAI    4 CAJ  CAK  H7   H8
CONECT      CAK    4 CAI  CAM  H9   H10
CONECT      CAM    4 CAK  CBB  H11  H12
CONECT      CBB    4 CAL  CAM  CAN  H13
CONECT      CAN    4 CBB  O6   H14  H15
CONECT      O6     2 C6   CAN
CONECT      N7     3 C5   C8   H16
CONECT      N9     2 C4   C8
CONECT      C2     3 N1   N2   N3
CONECT      CAV    3 N2   CAH  CAE
CONECT      CAH    3 CAV  CAW  H18
CONECT      CAE    3 CAV  CAD  H19
CONECT      CAD    3 CAE  CAF  H20
CONECT      CAF    3 CAD  CAW  H21
CONECT      CAW    3 CAH  CAF  CAU
CONECT      CAU    3 CAW  OAC  NBC
CONECT      OAC    1 CAU
CONECT      NBC    3 CAU  CAB  CAA
CONECT      CAB    4 NBC  H22  H23  H24
CONECT      CAA    4 NBC  H25  H26  H27
CONECT      H1     1 C8
CONECT      H2     1 N2
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CBB
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 N7
CONECT      H18    1 CAH
CONECT      H19    1 CAE
CONECT      H20    1 CAD
CONECT      H21    1 CAF
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAA
END   
HET    7GJ             55
HETNAM     7GJ 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},
HETNAM   2 7GJ ~{N}-dimethyl-benzamide
FORMUL      7GJ    C21 H26 N6 O2

RESIDUE   7GK     40
CONECT      CAR    4 CAS  NAQ  H1   H2
CONECT      CAS    4 CAR  NAT  H3   H4
CONECT      NAT    3 CAS  CAU  H5
CONECT      CAU    4 NAT  CAV  H7   H8
CONECT      CAV    4 CAU  NAQ  H9   H10
CONECT      NAQ    3 CAR  CAV  CAN
CONECT      CAN    3 NAQ  CAO  CAM
CONECT      CAO    3 CAN  CAP  H11
CONECT      CAP    3 CAO  CAJ  H12
CONECT      CAM    3 CAN  CAL  H13
CONECT      CAL    3 CAM  CAJ  H14
CONECT      CAJ    3 CAP  CAL  CAH
CONECT      CAH    3 CAJ  CAI  NAG
CONECT      CAI    3 CAH  CAE  H15
CONECT      CAE    3 CAI  CAD  CAF
CONECT      CAD    3 CAE  CAK  CAA
CONECT      CAK    2 CAD  NAW
CONECT      NAW    1 CAK
CONECT      CAA    3 CAD  CAB  H16
CONECT      CAB    3 CAA  NAC  H17
CONECT      NAC    2 CAB  CAF
CONECT      CAF    3 CAE  NAC  NAG
CONECT      NAG    3 CAH  CAF  H18
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H5     1 NAT
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 CAI
CONECT      H16    1 CAA
CONECT      H17    1 CAB
CONECT      H18    1 NAG
END   
HET    7GK             40
HETNAM     7GK 2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-
HETNAM   2 7GK 4-carbonitrile
FORMUL      7GK    C18 H17 N5

RESIDUE   7GL     41
CONECT      C13    3 C12  C14  H27
CONECT      C18    4 C16  H31  H32  H30
CONECT      C17    3 C16  C12  H29
CONECT      C16    3 C18  C17  C15
CONECT      C15    3 C16  C14  H28
CONECT      C19    4 C14  H33  H34  H35
CONECT      C21    4 N20  H37  H38  H39
CONECT      C11    3 C9   N22  O23
CONECT      C12    3 C13  C17  N10
CONECT      C1     3 N2   C6   N7
CONECT      N2     3 C1   N3   C9
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C1   C5   N20
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   H25
CONECT      C9     3 C11  N2   C8
CONECT      N10    3 C12  C4   H26
CONECT      C14    3 C13  C15  C19
CONECT      N20    3 C21  C6   H36
CONECT      N22    3 C11  H41  H40
CONECT      O23    1 C11
CONECT      H27    1 C13
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H30    1 C18
CONECT      H29    1 C17
CONECT      H28    1 C15
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H24    1 C5
CONECT      H25    1 C8
CONECT      H26    1 N10
CONECT      H36    1 N20
CONECT      H41    1 N22
CONECT      H40    1 N22
END   
HET    7GL             41
HETNAM     7GL 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,
HETNAM   2 7GL 2-b]pyridazine-3-carboxamide
FORMUL      7GL    C16 H18 N6 O1

RESIDUE   7GM     42
CONECT      C13    3 C14  C12  H13
CONECT      C17    3 C16  C12  H17
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C17  C15  H16
CONECT      C12    3 C13  C17  O11
CONECT      C15    3 C14  C16  S18
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C10    4 C9   C8  H101 H102
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C4     4 C3   N5  H41C H42C
CONECT      C6     4 C2   N5  H61C H62C
CONECT      C8     4 C9   C10  C7   H8
CONECT      C2     4 C3   C6   C1   O11
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C19    4 S18 H191 H192 H193
CONECT      C7     4 C8   N5  H71C H72C
CONECT      N5     3 C4   C6   C7
CONECT      O11    2 C12  C2
CONECT      S18    2 C15  C19
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    7GM             42
HETNAM     7GM (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanyl
HETNAM   2 7GM phenoxy)pyrrolidine
FORMUL      7GM    C16 H23 N1 O1 S1

RESIDUE   7GP     36
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      C9     4 O9   C10  H91  H92
CONECT      O9     2 C8   C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    7GP             36
HETSYN     7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE; N-[ethoxy(oxo)a
HETSYN   2 7GP cetyl]-beta-D-glucosylamine; N-[ethoxy(oxo)acetyl]-D-gl
HETSYN   3 7GP ucosylamine; N-[ethoxy(oxo)acetyl]-glucosylamine
HETNAM     7GP N-[ethoxy(oxo)acetyl]-beta-D-glucopyranosylamine
FORMUL      7GP    C10 H17 N1 O8

RESIDUE   7GQ     54
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C18  C20
CONECT      C18    3 C19  C21  C17
CONECT      C21    3 C18  N7   N6
CONECT      N7     3 C21  H18  H19
CONECT      N6     2 C21  O1
CONECT      O1     2 N6   C17
CONECT      C17    3 C18  O1   C16
CONECT      C20    3 C19  N5   H17
CONECT      N5     2 C20  C16
CONECT      C16    3 C17  N5   N4
CONECT      N4     3 C16  C15  C14
CONECT      C15    4 N4   C11  H16  H15
CONECT      C11    4 C15  C12  C10  H9
CONECT      C14    4 N4   C13  C10  H14
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 C11  C13  H10  H11
CONECT      C10    4 C11  C14  N3   H8
CONECT      N3     3 C10  C9   H7
CONECT      C9     3 N3   O    C6
CONECT      O      1 C9
CONECT      C6     3 C9   C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C6   CL   C8
CONECT      CL     1 C7
CONECT      C8     3 C7   C3   H6
CONECT      C3     3 C4   C8   N1
CONECT      N1     3 C3   C2   N2
CONECT      C2     3 N1   N    H3
CONECT      N      2 C2   C1
CONECT      N2     2 N1   C1
CONECT      C1     3 N    N2   C
CONECT      C      4 C1   H1   H    H2
CONECT      H18    1 N7
CONECT      H19    1 N7
CONECT      H17    1 C20
CONECT      H16    1 C15
CONECT      H15    1 C15
CONECT      H9     1 C11
CONECT      H14    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H8     1 C10
CONECT      H7     1 N3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C8
CONECT      H3     1 C2
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H2     1 C
END   
HET    7GQ             54
HETNAM     7GQ N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyr
HETNAM   2 7GQ idin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(
HETNAM   3 7GQ 3-methyl-1H-1,2,4-triazol-1-yl)benzamide
FORMUL      7GQ    C22 H20 Cl2 N8 O2

RESIDUE   7GR     54
CONECT      C2     4 N1   C5   H1   H2
CONECT      C9     4 C10  C14  N7   H3
CONECT      C10    3 C9   O11  O12
CONECT      C14    4 C9   C17  H4   H5
CONECT      C19    4 C17  H6   H7   H8
CONECT      C31    4 P28  N34  H9   H10
CONECT      N1     3 C2   P28  H11
CONECT      C5     3 C2   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C9   C5   H12
CONECT      O11    1 C10
CONECT      O12    2 C10  H13
CONECT      C17    4 C14  C19  C23  H14
CONECT      C23    4 C17  H15  H16  H17
CONECT      P28    4 C31  N1   O29  O30
CONECT      O29    2 P28  H18
CONECT      O30    1 P28
CONECT      C39    4 C42  O38  H19  H20
CONECT      C42    3 C39  C43  C51
CONECT      C43    3 C42  C45  H21
CONECT      C45    3 C43  C47  H22
CONECT      C47    3 C45  C49  H23
CONECT      C49    3 C47  C51  H24
CONECT      C51    3 C42  C49  H25
CONECT      N34    3 C31  C36  H26
CONECT      C36    3 N34  O37  O38
CONECT      O37    1 C36
CONECT      O38    2 C39  C36
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 N1
CONECT      H12    1 N7
CONECT      H13    1 O12
CONECT      H14    1 C17
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
xxCONECT      H18    1 O29
CONECT      H19    1 C39
CONECT      H20    1 C39
CONECT      H21    1 C43
CONECT      H22    1 C45
CONECT      H23    1 C47
CONECT      H24    1 C49
CONECT      H25    1 C51
CONECT      H26    1 N34
END   
HET    7GR             54
HETNAM     7GR (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonyla
HETNAM   2 7GR minomethyl)phosphoryl]amino]ethanoylamino]pentanoic aci
HETNAM   3 7GR d
FORMUL      7GR    C17 H26 N3 O7 P1

RESIDUE   7GS     73
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C7   O6
CONECT      C7     3 C5   F8   C9
CONECT      C10    3 C3   C9   C11
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C21  C14  N16
CONECT      C20    3 C11  C19  H3
CONECT      C21    3 C15  N22  N29
CONECT      C24    4 C23  N25  H4   H5
CONECT      C26    4 N25  C27  H6   H7
CONECT      C28    3 C23  C27  N29
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C1   C3   H11  H12
CONECT      C3     3 C4   C10  C2
CONECT      O6     2 C5   H13
CONECT      F8     1 C7
CONECT      C9     3 C7   C10  H14
CONECT      C11    3 C10  C20  C12
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  C19
CONECT      N16    3 C15  N17  H16
CONECT      N17    2 N16  C19
CONECT      C19    3 C20  C14  N17
CONECT      N22    3 C21  C23  H17
CONECT      C23    3 C24  C28  N22
CONECT      N25    3 C24  C26  C31
CONECT      C27    4 C26  C28  H18  H19
CONECT      N29    2 C21  C28
CONECT      C31    3 N25  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  N38
CONECT      C34    3 C33  N35  H21
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  C37  N39
CONECT      C37    3 C36  N38  H22
CONECT      N38    2 C33  C37
CONECT      N39    3 C36  C40  C44
CONECT      C40    4 N39  C41  H23  H24
CONECT      C41    4 C40  C42  H25  H26
CONECT      C42    4 C41  C43  H27  H28
CONECT      C43    4 C42  C44  H29  H30
CONECT      C44    4 N39  C43  H31  H32
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 O6
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 N16
CONECT      H17    1 N22
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H21    1 C34
CONECT      H22    1 C37
CONECT      H23    1 C40
CONECT      H24    1 C40
CONECT      H25    1 C41
CONECT      H26    1 C41
CONECT      H27    1 C42
CONECT      H28    1 C42
CONECT      H29    1 C43
CONECT      H30    1 C43
CONECT      H31    1 C44
CONECT      H32    1 C44
END   
HET    7GS             73
HETNAM     7GS {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-y
HETNAM   2 7GS l]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-
HETNAM   3 7GS (piperidin-1-yl)pyrazin-2-yl]methanone
FORMUL      7GS    C31 H31 F1 N8 O2

RESIDUE   7GT     64
CONECT      C33    3 C34  C32  H1
CONECT      C34    3 C33  C29  H2
CONECT      C32    3 C33  C31  H3
CONECT      C4     4 N5   C3   H4   H5
CONECT      C7     4 C6   C2   N8   H6
CONECT      C6     4 C7   N5   H7   H8
CONECT      C9     4 N8   H9   H10  H11
CONECT      C13    3 C12  N14  H12
CONECT      N5     3 C4   C6   C19
CONECT      C19    3 N5   O20  N21
CONECT      C1     4 C2   H13  H14  H15
CONECT      C2     4 C7   C1   C3   H16
CONECT      C3     4 C4   C2   H17  H18
CONECT      N8     3 C7   C9   C10
CONECT      C10    3 N8   C11  N18
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C13  C11  H19
CONECT      N14    3 C13  C15  H20
CONECT      C15    3 C11  N14  N16
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H21
CONECT      N18    2 C10  C17
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23  H22  H23
CONECT      C23    4 C22  C24  H24  H25
CONECT      C24    4 C23  C25  S26  H26
CONECT      C25    4 N21  C24  H27  H28
CONECT      S26    4 C24  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    3 C34  S26  C30
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C32  C30  H30
CONECT      H1     1 C33
CONECT      H2     1 C34
CONECT      H3     1 C32
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C12
CONECT      H20    1 N14
CONECT      H21    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C30
CONECT      H30    1 C31
END   
HET    7GT             64
HETNAM     7GT {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 7GT 4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrro
HETNAM   3 7GT lidin-1-yl]methanone
FORMUL      7GT    C24 H30 N6 O3 S1

RESIDUE   7GU     38
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N9   C7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    7GU             38
HETNAM     7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7GU    C11 H15 N4 O7 P1

RESIDUE   7GV     51
CONECT      C4     4 N5   C3   H1   H2
CONECT      C7     4 C6   C2   N8   H3
CONECT      C6     4 C7   N5   H4   H5
CONECT      C9     4 N8   H6   H7   H8
CONECT      C13    3 C12  N14  H9
CONECT      N5     3 C4   C6   C19
CONECT      C19    3 N5   O20  N21
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 C7   C1   C3   H13
CONECT      C3     4 C4   C2   H14  H15
CONECT      N8     3 C7   C9   C10
CONECT      C10    3 N8   C11  N18
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C13  C11  H16
CONECT      N14    3 C13  C15  H17
CONECT      C15    3 C11  N14  N16
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H18
CONECT      N18    2 C10  C17
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 N21  C24  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C12
CONECT      H17    1 N14
CONECT      H18    1 C17
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
END   
HET    7GV             51
HETNAM     7GV {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 7GV 4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
FORMUL      7GV    C18 H26 N6 O1

RESIDUE   7GW     24
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   O2   C6   H4
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   C5   H5
CONECT      C4     4 C3   O3   O4   H12
CONECT      O3     2 C4   H6
CONECT      O4     2 C4   H7
CONECT      C5     4 C3   O5   C6   H8
CONECT      O5     2 C5   H9
CONECT      C6     4 C2   C5   O6   H10
CONECT      O6     2 C6   H11
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 O5
CONECT      H10    1 C6
CONECT      H11    1 O6
CONECT      H12    1 C4
END   
HET    7GW             24
HETNAM     7GW (2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hy
HETNAM   2 7GW droxymethyl)oxolane-3,4-diol
FORMUL      7GW    C6 H12 O6

RESIDUE   7GX     48
CONECT      C4     3 C3   C5   H1
CONECT      C7     3 C6   C8   H2
CONECT      C6     3 C7   C5   H3
CONECT      C9     3 C8   C10  C14
CONECT      C13    3 C12  C14  N15
CONECT      C21    3 C26  N20  C22
CONECT      C8     3 C7   C9   C3
CONECT      C18    3 C17  O19  N20
CONECT      C26    3 C21  N25  H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     3 C4   C8   C2
CONECT      C5     3 C4   C6   O28
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C9   C13  H12
CONECT      N15    3 C13  N16  H13
CONECT      N16    2 N15  C17
CONECT      C17    3 C18  C12  N16
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  N25  C27
CONECT      N25    2 C26  C24
CONECT      C27    4 C24  H17  H18  H19
CONECT      O28    2 C5   H20
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C26
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 N15
CONECT      H14    1 N20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 O28
END   
HET    7GX             48
HETNAM     7GX 6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H
HETNAM   2 7GX -indazole-3-carboxamide
FORMUL      7GX    C22 H20 N4 O2

RESIDUE   7GY     36
CONECT      C4     3 C3   C5   H1
CONECT      C7     3 C6   C8   H2
CONECT      C6     3 C7   C5   H3
CONECT      C9     3 C8   C10  C14
CONECT      C13    3 C12  C14  N15
CONECT      C8     3 C7   C9   C3
CONECT      C18    3 C17  O19  N20
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     3 C4   C8   C2
CONECT      C5     3 C4   C6   O21
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C9   C13  H11
CONECT      N15    3 C13  N16  H12
CONECT      N16    2 N15  C17
CONECT      C17    3 C18  C12  N16
CONECT      O19    1 C18
CONECT      N20    3 C18  H13  H14
CONECT      O21    2 C5   H15
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 N15
CONECT      H13    1 N20
CONECT      H14    1 N20
CONECT      H15    1 O21
END   
HET    7GY             36
HETNAM     7GY 6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide
FORMUL      7GY    C16 H15 N3 O2

RESIDUE   7GZ     45
CONECT      C4     3 C3   C5   H1
CONECT      C7     3 C6   C8   H2
CONECT      C6     3 C7   C5   H3
CONECT      C9     3 C8   C10  C14
CONECT      C13    3 C12  C14  N15
CONECT      C20    3 C21  N19  C25
CONECT      C21    3 C20  C22  H4
CONECT      C8     3 C7   C9   C3
CONECT      C18    3 C17  N19  N26
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     3 C4   C8   C2
CONECT      C5     3 C4   C6   O27
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C9   C13  H12
CONECT      N15    3 C13  N16  H13
CONECT      N16    2 N15  C17
CONECT      C17    3 C18  C12  N16
CONECT      N19    3 C20  C18  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C20  C24  N26
CONECT      N26    2 C18  C25
CONECT      O27    2 C5   H19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C21
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 N15
CONECT      H14    1 N19
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H19    1 O27
END   
HET    7GZ             45
HETNAM     7GZ 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphe
HETNAM   2 7GZ nol
FORMUL      7GZ    C22 H18 N4 O1

RESIDUE   7H0     40
CONECT      C4     3 C6   N3   O5
CONECT      C14    3 C13  N15  C16
CONECT      C6     3 C4   C7   N10
CONECT      C11    3 C13  N10  O12
CONECT      C7     3 C6   S8   C27
CONECT      C9     3 S8   N10  N15
CONECT      C13    3 C14  C11  H1
CONECT      N3     3 C4   C2   H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     4 N3   C1   H7   H8
CONECT      O5     1 C4
CONECT      S8     2 C7   C9
CONECT      N10    3 C6   C11  C9
CONECT      O12    1 C11
CONECT      N15    2 C14  C9
CONECT      C16    4 C14  N17  H9   H10
CONECT      N17    3 C16  C18  N21
CONECT      C18    3 N17  C19  CL2
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  N21  C22
CONECT      N21    2 N17  C20
CONECT      C22    4 C20  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      CL2    1 C18
CONECT      C27    4 C7   H12  H13  H14
CONECT      H1     1 C13
CONECT      H3     1 N3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
END   
HET    7H0             40
HETNAM     7H0 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl
HETNAM   2 7H0 }-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimid
HETNAM   3 7H0 ine-3-carboxamide
FORMUL      7H0    C15 H13 Cl1 F3 N5 O2 S1

RESIDUE   7H1     39
CONECT      O1     1 C
CONECT      C      3 O1   N    C1
CONECT      N      3 C    O    H1
CONECT      O      2 N    H2
CONECT      C1     4 C    F    F1   C2
CONECT      F      1 C1
CONECT      F1     1 C1
CONECT      C2     4 C1   F2   F3   C3
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      C3     4 C2   F4   F5   C4
CONECT      F4     1 C3
CONECT      F5     1 C3
CONECT      C4     4 C3   F6   F7   C5
CONECT      F6     1 C4
CONECT      F7     1 C4
CONECT      C5     4 C4   F8   F9   C6
CONECT      F8     1 C5
CONECT      F9     1 C5
CONECT      C6     4 C5   F10  F11  C7
CONECT      F10    1 C6
CONECT      F11    1 C6
CONECT      C7     3 C6   O2   N1
CONECT      O2     1 C7
CONECT      N1     3 C7   C8   H3
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      H1     1 N
CONECT      H2     1 O
CONECT      H3     1 N1
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
END   
HET    7H1             39
HETNAM     7H1 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxida
HETNAM   2 7H1 nyl-~{N}'-phenyl-octanediamide
FORMUL      7H1    C14 H8 F12 N2 O3

RESIDUE   7H2     41
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   N6   N11
CONECT      C7     3 C8   N6   C18
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   O10  N11
CONECT      C12    3 C13  C2   N11
CONECT      C13    4 C14  C12  C15  H6
CONECT      C3     3 C4   C2   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C12  C3   C1
CONECT      N6     2 C5   C7
CONECT      O10    1 C9
CONECT      N11    3 C5   C9   C12
CONECT      C15    4 C14  C13  C16  H11
CONECT      C16    2 C15  N17
CONECT      N17    1 C16
CONECT      C18    4 C7   N19  H12  H13
CONECT      N19    3 C18  C20  N23
CONECT      C20    3 N19  C21  CL1
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  N23  C24
CONECT      N23    2 N19  C22
CONECT      C24    4 C22  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      CL1    1 C20
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C21
END   
HET    7H2             41
HETNAM     7H2 (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-
HETNAM   2 7H2 1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6
HETNAM   3 7H2 -yl)cyclopropane-1-carbonitrile
FORMUL      7H2    C18 H13 Cl1 F3 N5 O1

RESIDUE   7H3     43
CONECT      C13    3 C12  C14 BR16
CONECT      C18    4 C17  C19  C22  H1
CONECT      C17    4 C18  C4   O21  N25
CONECT      C19    4 C18  C20  H2   H3
CONECT      C20    4 C19  O21  H4   H5
CONECT      C22    4 C18  S23  H6   H7
CONECT      C24    3 S23  N25  N26
CONECT      C11    3 C12  C10  H9
CONECT      C12    3 C13  C11  H10
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C2   C4   F27
CONECT      C4     3 C17  C3   C5
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H14
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C11  C8   N15
CONECT      C14    3 C13  N15  H15
CONECT      N15    2 C10  C14
CONECT     BR16    1 C13
CONECT      O21    2 C17  C20
CONECT      S23    2 C22  C24
CONECT      N25    2 C17  C24
CONECT      N26    3 C24  H18  H19
CONECT      F27    1 C3
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C5
CONECT      H14    1 N7
CONECT      H15    1 C14
CONECT      H18    1 N26
CONECT      H19    1 N26
END   
HET    7H3             43
HETNAM     7H3 N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,
HETNAM   2 7H3 3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine
HETNAM   3 7H3 -2-carboxamide
FORMUL      7H3    C18 H16 Br1 F1 N4 O2 S1

RESIDUE   7H4     42
CONECT      N3     3 C13  C14  H1
CONECT      C4     4 C3   C5   H2   H3
CONECT      N2     3 C5   C10  H4
CONECT      C7     3 C8   N1   O1
CONECT      C6     4 C5   N1   H5   H6
CONECT      C9     4 C8   H7   H8   H9
CONECT      C13    3 N3   C12  H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      N5     2 C10  C15
CONECT      C1     4 C2   H13  H14  H15
CONECT      C2     4 C1   C3   N1   H16
CONECT      C3     4 C4   C2   H17  H18
CONECT      C5     4 C4   N2   C6   H19
CONECT      N1     3 C7   C6   C2
CONECT      O1     1 C7
CONECT      C10    3 N2   N5   C11
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H20
CONECT      C14    3 N3   C11  N4
CONECT      N4     2 C14  C15
CONECT      C15    3 N5   N4   H21
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C13
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C5
CONECT      H20    1 C12
CONECT      H21    1 C15
END   
HET    7H4             42
HETNAM     7H4 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl
HETNAM   2 7H4 )amino]piperidin-1-yl}propan-1-one
FORMUL      7H4    C15 H21 N5 O1

RESIDUE   7H5     72
CONECT      C4     3 C2   O    O1
CONECT      C5     4 C6   C    H1   H2
CONECT      C6     4 C5   N1   H3   H4
CONECT      C7     3 C8   N3   N1
CONECT      F      1 C12
CONECT      C3     4 C2   C    H5   H6
CONECT      C2     4 C4   C3   N    H7
CONECT      C1     4 C    N    H8   H9
CONECT      O      1 C4
CONECT      C      4 C5   C3   C1   C27
CONECT      N      3 C2   C1   H10
CONECT      O4     1 S
CONECT      S      4 O4   O3   C25  C23
CONECT      O3     1 S
CONECT      C25    4 S    H12  H13  H14
CONECT      C23    3 S    C22  C24
CONECT      C22    3 C23  C21  H15
CONECT      C21    3 C22  C20  H16
CONECT      C20    3 C21  C19  H17
CONECT      C24    3 C23  C19  H18
CONECT      C19    3 C20  C24  C14
CONECT      C14    3 C19  C15  C13
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  CL   C17
CONECT      CL     1 C16
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C13  H21
CONECT      C13    3 C14  C18  C11
CONECT      C11    4 C13  C12  O2   H22
CONECT      C12    4 F    C11  F2   F1
CONECT      F2     1 C12
CONECT      F1     1 C12
CONECT      O2     2 C11  C9
CONECT      C9     3 O2   C8   N2
CONECT      C8     3 C7   C9   H23
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10  H24  H25
CONECT      N3     2 C7   C10
CONECT      N1     3 C6   C7   C26
CONECT      C26    4 N1   C27  H26  H27
CONECT      C27    4 C    C26  H28  H29
CONECT      O1     2 C4   H30
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C22
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C24
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C11
CONECT      H23    1 C8
CONECT      H24    1 N4
CONECT      H25    1 N4
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 O1
END   
HET    7H5             72
HETNAM     7H5 (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)
HETNAM   2 7H5 [1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4
HETNAM   3 7H5 -yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
FORMUL      7H5    C28 H29 Cl1 F3 N5 O5 S1

RESIDUE   7H6     42
CONECT      C4     4 C5   C8   C11  C3
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   O1   C1   H3
CONECT      C7     4 C1   H4   H5   H6
CONECT      C8     4 C4   C9   C12  H7
CONECT      C10    4 C11  C9   H8   H9
CONECT      C13    4 C12  H10  H11  H12
CONECT      C15    3 O3   O2   C11
CONECT      O3     1 C15
CONECT      O2     2 C15  H13
CONECT      C11    4 C4   C10  C15  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C12    4 C8   C13  C14  H17
CONECT      C14    4 C12  H18  H19  H20
CONECT      C3     4 C4   C2   H21  H22
CONECT      C2     3 C3   C1   H23
CONECT      O1     2 C6   H24
CONECT      C1     3 C6   C7   C2
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O2
CONECT      H14    1 C11
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C2
CONECT      H24    1 O1
END   
HET    7H6             42
HETNAM     7H6 (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4
HETNAM   2 7H6 .5]dec-7-ene-1-carboxylic acid
FORMUL      7H6    C15 H24 O3

RESIDUE   7H7     51
CONECT      C14    4 N5   H1   H2   H3
CONECT      N5     3 C14  C13  C12
CONECT      C13    4 N5   H5   H6   H7
CONECT      C12    4 N5   C15  C1   H8
CONECT      C15    3 C12  C20  C16
CONECT      C20    3 C15  C19  H9
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C19  C17  H11
CONECT      C17    3 C18  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C1     4 C12  C    N    H14
CONECT      C      4 C1   H15  H16  H17
CONECT      N      3 C1   C2   H18
CONECT      C2     3 N    C11  N1
CONECT      C11    3 C2   C10  C6
CONECT      C10    3 C11  C9   H19
CONECT      C9     3 C10  C8   H20
CONECT      C8     3 C9   C7   H21
CONECT      C7     3 C8   C6   H22
CONECT      C6     3 C11  C7   C5
CONECT      C5     3 C6   N2   N4
CONECT      N2     3 C5   N1   C3
CONECT      N1     2 C2   N2
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C3
CONECT      C3     3 N2   N3   C4
CONECT      C4     4 C3   H23  H24  H25
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C16
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 N
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C8
CONECT      H22    1 C7
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C4
END   
HET    7H7             51
HETNAM     7H7 (1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazol
HETNAM   2 7H7 o[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
FORMUL      7H7    C21 H24 N6

RESIDUE   7H8     73
CONECT      C1     4 C2   H37  H38  H36
CONECT      C2     4 C1   C3   N35  H39
CONECT      C3     4 C2   N4   H41  H40
CONECT      N4     3 C3   C5   C26
CONECT      C5     4 N4   C6   H43  H42
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H46  H47  H48
CONECT      C12    4 C10  H51  H49  H50
CONECT      C13    3 C10  C25  N14
CONECT      C15    3 C16  N14  H52
CONECT      C16    3 C15  C24  C17
CONECT      C19    3 C18  C20  H55
CONECT      C21    3 C22  C20  H57
CONECT      C22    3 C21  C23  H58
CONECT      C23    3 C22  C18  H59
CONECT      C24    3 C16  C25  H60
CONECT      C25    3 C13  C24  N8
CONECT      C26    4 N4   C27  C34  H61
CONECT      C27    4 C26  N28  H62  H63
CONECT      C31    4 C30  C32  H68  H69
CONECT      O7     1 C6
CONECT      N8     3 C6   C25  C9
CONECT      C9     4 C10  N8   H45  H44
CONECT      N14    2 C13  C15
CONECT      C17    4 C16  C18  H54  H53
CONECT      C18    3 C19  C23  C17
CONECT      C20    3 C19  C21  H56
CONECT      N28    3 C27  C29  C32
CONECT      C29    4 N28  C30  H65  H64
CONECT      C30    4 C31  C29  H66  H67
CONECT      C32    3 C31  N28  O33
CONECT      O33    1 C32
CONECT      C34    4 C26  N35  H70  H71
CONECT      N35    4 C2   C34  H73  H72
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H36    1 C1
CONECT      H39    1 C2
CONECT      H41    1 C3
CONECT      H40    1 C3
CONECT      H43    1 C5
CONECT      H42    1 C5
CONECT      H46    1 C11
CONECT      H47    1 C11
CONECT      H48    1 C11
CONECT      H51    1 C12
CONECT      H49    1 C12
CONECT      H50    1 C12
CONECT      H52    1 C15
CONECT      H55    1 C19
CONECT      H57    1 C21
CONECT      H58    1 C22
CONECT      H59    1 C23
CONECT      H60    1 C24
CONECT      H61    1 C26
CONECT      H62    1 C27
CONECT      H63    1 C27
CONECT      H68    1 C31
CONECT      H69    1 C31
CONECT      H45    1 C9
CONECT      H44    1 C9
CONECT      H54    1 C17
CONECT      H53    1 C17
CONECT      H56    1 C20
CONECT      H65    1 C29
CONECT      H64    1 C29
CONECT      H66    1 C30
CONECT      H67    1 C30
CONECT      H70    1 C34
CONECT      H71    1 C34
CONECT      H73    1 N35
CONECT      H72    1 N35
END   
HET    7H8             73
HETNAM     7H8 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2
HETNAM   2 7H8 ~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]
HETNAM   3 7H8 -5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
FORMUL      7H8    C28 H38 N5 O2 1+

RESIDUE   7H9     78
CONECT      C1     4 C2   H39  H40  H38
CONECT      C2     4 C1   C3   N37  H41
CONECT      C3     4 C2   N4   H43  H42
CONECT      N4     3 C3   C5   C27
CONECT      C5     4 N4   C6   H44  H45
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H48  H49  H50
CONECT      C12    4 C10  H53  H51  H52
CONECT      C13    3 C10  C26  N14
CONECT      C15    3 C16  N14  H54
CONECT      C16    3 C15  C25  C17
CONECT      C19    3 C18  C20  H57
CONECT      C21    3 C23  C20  F22
CONECT      C23    3 C21  C24  H59
CONECT      C24    3 C23  C18  H60
CONECT      C25    3 C16  C26  H61
CONECT      C26    3 C13  C25  N8
CONECT      C27    4 N4   C28  C36  H62
CONECT      C28    4 C27  N29  H64  H63
CONECT      C31    4 C30  O32  H67  H68
CONECT      C35    4 C34  H73  H74  H72
CONECT      C36    4 C27  N37  H75  H76
CONECT      O7     1 C6
CONECT      N8     3 C6   C26  C9
CONECT      C9     4 C10  N8   H47  H46
CONECT      N14    2 C13  C15
CONECT      C17    4 C16  C18  H55  H56
CONECT      C18    3 C19  C24  C17
CONECT      C20    3 C19  C21  H58
CONECT      F22    1 C21
CONECT      N29    3 C28  C30  C34
CONECT      C30    4 C31  N29  H66  H65
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H70  H69
CONECT      C34    4 C35  N29  C33  H71
CONECT      N37    4 C2   C36  H78  H77
CONECT      H39    1 C1
CONECT      H40    1 C1
CONECT      H38    1 C1
CONECT      H41    1 C2
CONECT      H43    1 C3
CONECT      H42    1 C3
CONECT      H44    1 C5
CONECT      H45    1 C5
CONECT      H48    1 C11
CONECT      H49    1 C11
CONECT      H50    1 C11
CONECT      H53    1 C12
CONECT      H51    1 C12
CONECT      H52    1 C12
CONECT      H54    1 C15
CONECT      H57    1 C19
CONECT      H59    1 C23
CONECT      H60    1 C24
CONECT      H61    1 C25
CONECT      H62    1 C27
CONECT      H64    1 C28
CONECT      H63    1 C28
CONECT      H67    1 C31
CONECT      H68    1 C31
CONECT      H73    1 C35
CONECT      H74    1 C35
CONECT      H72    1 C35
CONECT      H75    1 C36
CONECT      H76    1 C36
CONECT      H47    1 C9
CONECT      H46    1 C9
CONECT      H55    1 C17
CONECT      H56    1 C17
CONECT      H58    1 C20
CONECT      H66    1 C30
CONECT      H65    1 C30
CONECT      H70    1 C33
CONECT      H69    1 C33
CONECT      H71    1 C34
CONECT      H78    1 N37
CONECT      H77    1 N37
END   
HET    7H9             78
HETNAM     7H9 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrol
HETNAM   2 7H9 o[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~
HETNAM   3 7H9 {R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl
HETNAM   4 7H9 ]ethanone
FORMUL      7H9    C29 H41 F1 N5 O2 1+

RESIDUE   7HA     52
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   N4   C14
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   O6   C7
CONECT      O6     2 C2   C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11 CL13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT     CL13    1 C10
CONECT      C14    4 C3   O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C20  N23  H22 H22A
CONECT      N23    3 C22  C24  C28
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 HO27
CONECT      C28    3 N23  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  C31
CONECT      C31    4 O30  H31 H31A H31B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO27    1 O27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    7HA             52
HETNAM     7HA N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth
HETNAM   2 7HA oxy}benzyl)-N-(methoxycarbonyl)glycine
FORMUL      7HA    C22 H21 Cl1 N2 O6

RESIDUE   7HC     72
CONECT      O3     1 C23
CONECT      C9     4 C10  C14  N2   H1
CONECT      C8     3 O1   C7   N2
CONECT      O1     1 C8
CONECT      C12    4 C13  C11  O2   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      N1     3 C7   C6   H9
CONECT      C14    4 C9   C13  H11  H12
CONECT      C15    4 C7   C22  C16  H13
CONECT      O2     2 C12  H14
CONECT      C7     4 C8   N1   C15  H15
CONECT      C5     4 C2   C6   H16  H17
CONECT      C4     4 C2   H18  H19  H20
CONECT      C2     4 C5   C4   C1   C3
CONECT      C1     4 C2   H21  H22  H23
CONECT      C25    3 C26  C24  H24
CONECT      C26    3 C25  C27  CL2
CONECT      C24    3 C25  C29  N3
CONECT      N2     3 C9   C8   H25
CONECT      C23    3 O3   C22  N3
CONECT      C22    4 C15  C23  C29  C6
CONECT      C21    3 C20  C16  F
CONECT      C19    3 C20  C18  H26
CONECT      C20    3 C21  C19  CL1
CONECT      C18    3 C19  C17  H27
CONECT      C16    3 C15  C21  C17
CONECT      C28    3 C29  C27  H28
CONECT      C29    3 C24  C22  C28
CONECT      N3     3 C24  C23  H29
CONECT      C17    3 C18  C16  H30
CONECT      C27    3 C26  C28  H31
CONECT      C3     4 C2   H32  H33  H34
CONECT      C6     4 N1   C5   C22  H35
CONECT      CL2    1 C26
CONECT      F      1 C21
CONECT      CL1    1 C20
CONECT      H1     1 C9
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N1
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 O2
CONECT      H15    1 C7
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C25
CONECT      H25    1 N2
CONECT      H26    1 C19
CONECT      H27    1 C18
CONECT      H28    1 C28
CONECT      H29    1 N3
CONECT      H30    1 C17
CONECT      H31    1 C27
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H35    1 C6
END   
HET    7HC             72
HETNAM     7HC (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-
HETNAM   2 7HC 2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2
HETNAM   3 7HC -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo
HETNAM   4 7HC xamide
FORMUL      7HC    C29 H34 Cl2 F1 N3 O3

RESIDUE   7HD     46
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  O29
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N28
CONECT      C05    4 C04  N06 H051 H052
CONECT      N06    3 C05  C07  N27
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  C26
CONECT      C09    3 C08  C10  C25
CONECT      C10    3 C09  CL   C12
CONECT      CL     1 C10
CONECT      C12    3 C10  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C25
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  N24
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C18  C20  N21
CONECT      C20    4 N19 H201 H202 H203
CONECT      N21    2 N19  C22
CONECT      C22    3 C17  N21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      N24    3 C16  C25  H24
CONECT      C25    3 C09  C14  N24
CONECT      C26    3 C08  N27  H26
CONECT      N27    2 N06  C26
CONECT      N28    2 C04  O29
CONECT      O29    2 C02  N28
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H03    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H07    1 C07
CONECT      H26    1 C26
CONECT      H12    1 C12
CONECT      H24    1 N24
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    7HD             46
HETNAM     7HD 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imi
HETNAM   2 7HD dazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-meth
HETNAM   3 7HD ylisoxazole
FORMUL      7HD    C19 H17 Cl1 N8 O1

RESIDUE   7HE     69
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A HAA1 HAA2 HAA3
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD HO2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO2D    1 O2D
END   
HET    7HE             69
HETNAM     7HE 7-METHYL-7-DEPROPIONATEHEMIN
FORMUL      7HE    C32 H30 Fe1 N4 O2

RESIDUE   7HF     67
CONECT      CAP    3 CAK  CAN  H1
CONECT      CAK    3 CAP  FBF  CAQ
CONECT      FBF    1 CAK
CONECT      CAQ    3 CAK  FBG  CAD
CONECT      FBG    1 CAQ
CONECT      CAD    3 CAQ  CAA  H2
CONECT      CAA    3 CAD  CAN  H3
CONECT      CAN    3 CAP  CAA  CBJ
CONECT      CBJ    4 CAN  CAZ  CBH  H4
CONECT      CAZ    4 CBJ  NAB  H5   H6
CONECT      NAB    3 CAZ  CBD  CAR
CONECT      CBD    4 NAB  CAW  H8   H9
CONECT      CAW    4 CBD  OAM  H10  H11
CONECT      OAM    2 CAW  CBI
CONECT      CBI    4 OAM  H12  H13  H14
CONECT      CAR    4 NAB  CBH  H15  H16
CONECT      CBH    4 CBJ  CAR  NAJ  H17
CONECT      NAJ    3 CBH  CAS  H18
CONECT      CAS    3 NAJ  OBA  NAO
CONECT      OBA    1 CAS
CONECT      NAO    3 CAS  CAV  H19
CONECT      CAV    3 NAO  CAG  NAY
CONECT      CAG    3 CAV  CBE  CAX
CONECT      CBE    4 CAG  H20  H21  H22
CONECT      CAX    3 CAG  OAI  NAT
CONECT      OAI    2 CAX  CAL
CONECT      CAL    4 OAI  CAF  H23  H24
CONECT      CAF    4 CAL  H25  H26  H27
CONECT      NAT    2 CAX  NAY
CONECT      NAY    3 CAV  NAT  CAE
CONECT      CAE    3 NAY  CAU  CAC
CONECT      CAU    3 CAE  CAH  H28
CONECT      CAH    3 CAU  CBB  H29
CONECT      CBB    3 CAH  CBC  H30
CONECT      CBC    3 CBB  CAC  H31
CONECT      CAC    3 CAE  CBC  H32
CONECT      H1     1 CAP
CONECT      H2     1 CAD
CONECT      H3     1 CAA
CONECT      H4     1 CBJ
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H8     1 CBD
CONECT      H9     1 CBD
CONECT      H10    1 CAW
CONECT      H11    1 CAW
CONECT      H12    1 CBI
CONECT      H13    1 CBI
CONECT      H14    1 CBI
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CBH
CONECT      H18    1 NAJ
CONECT      H19    1 NAO
CONECT      H20    1 CBE
CONECT      H21    1 CBE
CONECT      H22    1 CBE
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 CAF
CONECT      H26    1 CAF
CONECT      H27    1 CAF
CONECT      H28    1 CAU
CONECT      H29    1 CAH
CONECT      H30    1 CBB
CONECT      H31    1 CBC
CONECT      H32    1 CAC
END   
HET    7HF             67
HETNAM     7HF 1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyeth
HETNAM   2 7HF yl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyraz
HETNAM   3 7HF ol-3-yl)urea
FORMUL      7HF    C26 H31 F2 N5 O3

RESIDUE   7HG     96
CONECT      C1     4 C2   C30  C31  H1
CONECT      C2     4 C1   C3   O8   H2
CONECT      C3     4 C2   C4   C32  H3
CONECT      C4     4 C3   C5   O7   H4
CONECT      C5     3 C4   C29  H5
CONECT      C6     4 C7   C9   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   N2   H11  H12
CONECT      N2     3 C8   N3   C11
CONECT      N3     3 N2   C9   H13
CONECT      C9     4 C6   N3   C10  H14
CONECT      C10    3 C9   O1   O2
CONECT      O1     2 C10  C25
CONECT      O2     1 C10
CONECT      C25    4 O1   C26  H32  H33
CONECT      C26    4 C25  C27  H34  H35
CONECT      C27    3 C26  C28  H36
CONECT      C28    3 C27  C29  H37
CONECT      C29    3 C5   C28  H38
CONECT      C30    3 C1   O6   N1
CONECT      O6     1 C30
CONECT      C31    4 C1   H39  H40  H41
CONECT      C32    4 C3   H42  H43  H44
CONECT      O7     2 C4   C33
CONECT      O8     2 C2   C34
CONECT      C33    4 O7   H45  H46  H47
CONECT      C34    4 O8   H48  H49  H50
CONECT      N1     3 C30  C21  H6
CONECT      C21    4 N1   C20  C22  H24
CONECT      C20    3 C21  O5   N4
CONECT      O5     1 C20
CONECT      C22    4 C21  C23  C24  H25
CONECT      C23    4 C22  H26  H27  H28
CONECT      C24    4 C22  H29  H30  H31
CONECT      C11    3 N2   C12  O3
CONECT      C12    4 C11  C13  N4   H15
CONECT      O3     1 C11
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C19  O4
CONECT      C19    3 C14  C18  H21
CONECT      O4     2 C18  H22
CONECT      N4     3 C20  C12  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 N3
CONECT      H14    1 C9
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H45    1 C33
CONECT      H46    1 C33
CONECT      H47    1 C33
CONECT      H48    1 C34
CONECT      H49    1 C34
CONECT      H50    1 C34
CONECT      H6     1 N1
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 O4
CONECT      H23    1 N4
END   
HET    7HG             96
HETNAM     7HG 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimeth
HETNAM   2 7HG yl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3
HETNAM   3 7HG .1]pentacosa-13,15-diene-2,5,8,20-tetrone
FORMUL      7HG    C34 H50 N4 O8

RESIDUE   7HH     50
CONECT      N14    3 C15  C12  H36
CONECT      C16    3 C15  O17  O18
CONECT      C15    4 N14  C16  H37  H38
CONECT      C20    4 C21  O19  H41  H40
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H42
CONECT      C23    3 C22  C24  H43
CONECT      C24    3 C23  CL1  C25
CONECT      C12    3 N14  C2   O13
CONECT      C27    3 C10  C28  H46
CONECT      CL1    1 C24
CONECT      C2     3 C12  C3   C7
CONECT      C3     3 C2   C4   H32
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C5   C7   H33
CONECT      C7     3 C2   C6   H34
CONECT      N8     3 C4   C9   H35
CONECT      C9     3 N8   C10  O11
CONECT      C10    3 C27  C9   C31
CONECT      O11    1 C9
CONECT      O13    1 C12
CONECT      O17    2 C16  H39
CONECT      O18    1 C16
CONECT      O19    2 C20  C5
CONECT      C25    3 C24  C26  H44
CONECT      C26    3 C21  C25  H45
CONECT      C28    3 C27  C29  H47
CONECT      C29    3 C28  C30  H48
CONECT      C30    3 C29  C31  H49
CONECT      C31    3 C10  C30  H50
CONECT      H36    1 N14
CONECT      H37    1 C15
CONECT      H38    1 C15
CONECT      H41    1 C20
CONECT      H40    1 C20
CONECT      H42    1 C22
CONECT      H43    1 C23
CONECT      H46    1 C27
CONECT      H32    1 C3
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 N8
CONECT      H39    1 O17
CONECT      H44    1 C25
CONECT      H45    1 C26
CONECT      H47    1 C28
CONECT      H48    1 C29
CONECT      H49    1 C30
CONECT      H50    1 C31
END   
HET    7HH             50
HETNAM     7HH N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methox
HETNAM   2 7HH y]benzene-1-carbonyl}glycine
FORMUL      7HH    C23 H19 Cl1 N2 O5

RESIDUE   7HI     76
CONECT      N1     3 C5   C7   C12
CONECT      C4     4 C27  C25  H4   H4A
CONECT      C5     3 N1   C27  C1
CONECT      C6     4 C13  C12  H6   H6A
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C22  C16  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C16  H21
CONECT      C22    3 C15  C29  C18
CONECT      C24    3 C21  C18  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C22  C23
CONECT      C18    3 C22  C24  H18
CONECT      C16    3 C15  C21  H16
CONECT      C2     3 C3   C12  C1
CONECT      C12    3 N1   C6   C2
CONECT      C27    4 C4   C5   H27 H27A
CONECT      C25    4 C4   C19  H25 H25A
CONECT      C19    4 C25  C14  H19 H19A
CONECT      C14    4 C19  C1   H14 H14A
CONECT      C1     3 C5   C2   C14
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O7   O6
CONECT      O7     2 C36  HO7
CONECT      O6     1 C36
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO7    1 O7
END   
HET    7HI             76
HETNAM     7HI (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-t
HETNAM   2 7HI etrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyhep
HETNAM   3 7HI tanoic acid
FORMUL      7HI    C31 H38 N2 O5

RESIDUE   7HJ     85
CONECT      C37    3 O46  C38  N36
CONECT      O46    1 C37
CONECT      C38    3 C37  C39  H33
CONECT      C39    3 C38  C40  H34
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H35
CONECT      C42    3 C41  C43  H36
CONECT      C43    3 C42  C44  H37
CONECT      C44    3 C43  C45  H38
CONECT      C45    3 C40  C44  H39
CONECT      O01    1 C02
CONECT      C02    3 O01  C27  N03
CONECT      C27    4 C02  C28  N36  H19
CONECT      C28    4 C27  C29  H21  H20
CONECT      C29    3 C28  N30  O35
CONECT      N30    3 C29  C31  C33
CONECT      C31    4 N30  C32  H23  H22
CONECT      C32    4 C31  H26  H24  H25
CONECT      C33    4 N30  C34  H28  H27
CONECT      C34    4 C33  H31  H29  H30
CONECT      O35    1 C29
CONECT      N36    3 C37  C27  H32
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  C19  H2
CONECT      C05    3 C04  O18  N06
CONECT      O18    1 C05
CONECT      C19    4 C04  C20  H13  H14
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H15
CONECT      C26    3 C20  C25  H18
CONECT      C22    3 C21  C23  H16
CONECT      C25    3 C26  C23  H17
CONECT      C23    3 C22  C25  F24
CONECT      F24    1 C23
CONECT      C11    3 C10  C12  H8
CONECT      C10    3 C11  C09  H7
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H9
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H10
CONECT      N06    3 C05  C07  H3
CONECT      C07    4 N06  C08  H4   H5
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H6
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      H33    1 C38
CONECT      H34    1 C39
CONECT      H35    1 C41
CONECT      H36    1 C42
CONECT      H37    1 C43
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H19    1 C27
CONECT      H21    1 C28
CONECT      H20    1 C28
CONECT      H23    1 C31
CONECT      H22    1 C31
CONECT      H26    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H28    1 C33
CONECT      H27    1 C33
CONECT      H31    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H32    1 N36
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H18    1 C26
CONECT      H16    1 C22
CONECT      H17    1 C25
CONECT      H8     1 C11
CONECT      H7     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H3     1 N06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H11    1 C16
CONECT      H12    1 C17
END   
HET    7HJ             85
HETNAM     7HJ N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparagi
HETNAM   2 7HJ nyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalanin
HETNAM   3 7HJ amide
FORMUL      7HJ    C37 H39 F1 N4 O4

RESIDUE   7HK     46
CONECT      O2     1 C18
CONECT      C18    3 O2   N4   C17
CONECT      N4     3 C18  C19  H14
CONECT      C19    3 N4   C6   C20
CONECT      C6     3 C19  C5   N1
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H3
CONECT      C20    3 C19  C3   H15
CONECT      C3     3 C4   C20  C2
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     3 C2   O3   O1
CONECT      O3     2 C1   C21
CONECT      C21    4 O3  H212 H211 H213
CONECT      O1     1 C1
CONECT      C17    3 C18  C7   C16
CONECT      C7     3 C17  N1   C8
CONECT      N1     3 C6   C7   H5
CONECT      C16    3 C17  C15  H13
CONECT      C15    3 C16  C9   H12
CONECT      C9     3 C15  C8   N2
CONECT      C8     3 C7   C9   H6
CONECT      N2     3 C9   C10  H7
CONECT      C10    3 N2   C14  C11
CONECT      C14    3 C10  C13  H11
CONECT      C13    3 C14  N3   H10
CONECT      N3     2 C13  C12
CONECT      C12    3 N3   C11  H9
CONECT      C11    3 C10  C12  H8
CONECT      H14    1 N4
CONECT      H4     1 C5
CONECT      H3     1 C4
CONECT      H15    1 C20
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT      H5     1 N1
CONECT      H13    1 C16
CONECT      H12    1 C15
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H11    1 C14
CONECT      H10    1 C13
CONECT      H9     1 C12
CONECT      H8     1 C11
END   
HET    7HK             46
HETNAM     7HK methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-d
HETNAM   2 7HK ibenzo[b,e][1,4]diazepin-8-yl]acetate
FORMUL      7HK    C21 H18 N4 O3

RESIDUE   7HL     43
CONECT      C18    3 C15  C22  H35
CONECT      C17    3 C20  C21  C11
CONECT      C15    3 C18  C19  C10
CONECT      C19    3 C15  C23  H36
CONECT      C20    3 C17  C24  H37
CONECT      C21    3 C17  C25  H38
CONECT      C22    3 C18  C26  H39
CONECT      C23    3 C19  C26  H40
CONECT      C24    3 C20  C27  H41
CONECT      C11    4 C17  O6   H32  H31
CONECT      C12    3 C7   C8   H33
CONECT      C27    3 C24  CL1  C25
CONECT      CL1    1 C27
CONECT      C2     3 C3   C4   N5
CONECT      C3     3 C2   O6   C7
CONECT      C4     3 C2   C8   C9
CONECT      N5     3 C2   C10  H28
CONECT      O6     2 C11  C3
CONECT      C7     3 C12  C3   H29
CONECT      C8     3 C12  C4   H30
CONECT      C9     3 C4   O13  O14
CONECT      C10    3 C15  N5   O16
CONECT      O13    2 C9   H34
CONECT      O14    1 C9
CONECT      O16    1 C10
CONECT      C25    3 C21  C27  H42
CONECT      C26    3 C22  C23  H43
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H32    1 C11
CONECT      H31    1 C11
CONECT      H33    1 C12
CONECT      H28    1 N5
CONECT      H29    1 C7
CONECT      H30    1 C8
CONECT      H34    1 O13
CONECT      H42    1 C25
CONECT      H43    1 C26
END   
HET    7HL             43
HETNAM     7HL 2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]b
HETNAM   2 7HL enzoic acid
FORMUL      7HL    C21 H16 Cl1 N1 O4

RESIDUE   7HM     44
CONECT      C13    4 O12  C14  H34  H33
CONECT      C18    3 C17  C19  H37
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C17  C15  H36
CONECT      C15    3 C16  C14  H35
CONECT      C19    3 C18  C14  H38
CONECT      C20    4 C21  N11  H39  H40
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  C28
CONECT      C23    3 C22  N11  O24
CONECT      C27    3 C26  C28  H43
CONECT      CL1    1 C17
CONECT      C2     3 C3   C7   H29
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   H30
CONECT      C7     3 C2   C6   H31
CONECT      C8     3 C3   O9   O10
CONECT      O9     2 C8   H32
CONECT      O10    1 C8
CONECT      N11    3 C20  C23  C4
CONECT      O12    2 C13  C5
CONECT      C14    3 C13  C15  C19
CONECT      O24    1 C23
CONECT      C25    3 C21  C26  H41
CONECT      C26    3 C27  C25  H42
CONECT      C28    3 C22  C27  H44
CONECT      H34    1 C13
CONECT      H33    1 C13
CONECT      H37    1 C18
CONECT      H36    1 C16
CONECT      H35    1 C15
CONECT      H38    1 C19
CONECT      H39    1 C20
CONECT      H40    1 C20
CONECT      H43    1 C27
CONECT      H29    1 C2
CONECT      H30    1 C6
CONECT      H31    1 C7
CONECT      H32    1 O9
CONECT      H41    1 C25
CONECT      H42    1 C26
CONECT      H44    1 C28
END   
HET    7HM             44
HETNAM     7HM 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-iso
HETNAM   2 7HM indol-2-yl)benzoic acid
FORMUL      7HM    C22 H16 Cl1 N1 O4

RESIDUE   7HN     30
CONECT      OAA    2 CAM  HAA
CONECT      CAM    3 OAA  OAB  CAU
CONECT      OAB    1 CAM
CONECT      CAU    3 CAM  CAK  CAV
CONECT      CAK    3 CAU  CAJ  HAK
CONECT      CAJ    3 CAK  CAN  HAJ
CONECT      CAN    3 CAJ  OAC  CAO
CONECT      OAC    2 CAN  HAC
CONECT      CAO    3 CAN  OAD  CAV
CONECT      OAD    2 CAO  HAD
CONECT      CAV    3 CAU  CAO  CAL
CONECT      CAL    4 CAV  CAW HAL1 HAL2
CONECT      CAW    3 CAL  CAS  CAT
CONECT      CAS    3 CAW  FAH  CAQ
CONECT      FAH    1 CAS
CONECT      CAQ    3 CAS  FAF  CAP
CONECT      FAF    1 CAQ
CONECT      CAP    3 CAQ  FAE  CAR
CONECT      FAE    1 CAP
CONECT      CAR    3 CAP  FAG  CAT
CONECT      FAG    1 CAR
CONECT      CAT    3 CAW  CAR  FAI
CONECT      FAI    1 CAT
CONECT      HAA    1 OAA
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAC    1 OAC
CONECT      HAD    1 OAD
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
END   
HET    7HN             30
HETNAM     7HN 3,4-DIHYDROXY-2-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]BE
HETNAM   2 7HN NZOIC ACID
FORMUL      7HN    C14 H7 F5 O4

RESIDUE   7HO     50
CONECT      C13    4 O12  C14  H39  H38
CONECT      C18    3 C17  C19  H42
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C17  C15  H41
CONECT      C15    3 C16  C14  H40
CONECT      C19    3 C18  C14  H43
CONECT      C20    3 C21  N11  O22
CONECT      C21    3 C20  C23  C27
CONECT      C23    3 C21  C24  H44
CONECT      C24    3 C23  C25  H45
CONECT      C27    3 C21  C26  O28
CONECT      CL1    1 C17
CONECT      C2     3 C3   C7   H33
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C2   C6   H35
CONECT      C8     3 C3   O9   O10
CONECT      O9     2 C8   H36
CONECT      O10    1 C8
CONECT      N11    3 C20  C4   H37
CONECT      O12    2 C13  C5
CONECT      C14    3 C13  C15  C19
CONECT      O22    1 C20
CONECT      C25    3 C24  C26  H46
CONECT      C26    3 C27  C25  H47
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H48  H49
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H50
CONECT      O32    1 C30
CONECT      H39    1 C13
CONECT      H38    1 C13
CONECT      H42    1 C18
CONECT      H41    1 C16
CONECT      H40    1 C15
CONECT      H43    1 C19
CONECT      H44    1 C23
CONECT      H45    1 C24
CONECT      H33    1 C2
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 O9
CONECT      H37    1 N11
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C29
CONECT      H49    1 C29
CONECT      H50    1 O31
END   
HET    7HO             50
HETNAM     7HO 2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-c
HETNAM   2 7HO hlorophenyl)methoxy]benzoic acid
FORMUL      7HO    C23 H18 Cl1 N1 O7

RESIDUE   7HP     14
CONECT      C9     3 C4   N8   H9
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 C9   N7
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
END   
HET    7HP             14
HETNAM     7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE
FORMUL      7HP    C5 H4 N4 O1

RESIDUE   7HQ     19
CONECT      CAI    3 CAK  CAE  H1
CONECT      CAK    3 CAI  CAJ  H2
CONECT      CAJ    3 CAK  CAF  H3
CONECT      CAF    3 CAJ  CAD  H4
CONECT      CAD    3 CAF  CAE  NAB
CONECT      CAE    3 CAI  CAD  NAC
CONECT      NAC    2 CAE  CAG
CONECT      CAG    3 NAC  NAB  H5
CONECT      NAB    3 CAD  CAG  CAH
CONECT      CAH    4 NAB  OAA  H6   H7
CONECT      OAA    2 CAH  H8
CONECT      H1     1 CAI
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 OAA
END   
HET    7HQ             19
HETNAM     7HQ benzimidazol-1-ylmethanol
FORMUL      7HQ    C8 H8 N2 O1

RESIDUE   7HR     77
CONECT      N12    3 C13  C11  C14
CONECT      C13    4 N12  H1   H2   H3
CONECT      C17    3 S18  C16  H4
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C25  H8
CONECT      C26    4 C31  C27  C08  H9
CONECT      C28    4 N29  C27  H10  H11
CONECT      C39    4 N38  H12  H13  H14
CONECT      N38    3 C39  C40  C37
CONECT      C40    4 N38  H16  H17  H18
CONECT      C37    4 N38  C36  H19  H20
CONECT      C36    4 C37  C35  H21  H22
CONECT      C35    4 C36  S32  H23  H24
CONECT      S32    4 C35  O33  O34  N29
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      N29    3 C28  S32  C30
CONECT      C30    4 N29  C31  H25  H26
CONECT      C31    4 C26  C30  H27  H28
CONECT      C27    4 C26  C28  H29  H30
CONECT      C08    3 C26  C09  C07
CONECT      C09    3 C08  N10  H31
CONECT      N10    3 C09  C05  C11
CONECT      C07    3 C08  C06  H32
CONECT      C06    3 C07  C05  H33
CONECT      C05    3 N10  C06  N04
CONECT      N04    2 C05  C03
CONECT      C03    3 N04  C02  C11
CONECT      C02    4 C03  C01  H34  H35
CONECT      C01    4 C02  H36  H37  H38
CONECT      C11    3 N12  N10  C03
CONECT      C14    3 N12  N15  S18
CONECT      N15    2 C14  C16
CONECT      S18    2 C17  C14
CONECT      C16    3 C17  N15  C19
CONECT      C19    3 C20  C16  C25
CONECT      F23    1 C22
CONECT      C25    3 C24  C19  H40
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C39
CONECT      H13    1 C39
CONECT      H14    1 C39
CONECT      H16    1 C40
CONECT      H17    1 C40
CONECT      H18    1 C40
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C09
CONECT      H32    1 C07
CONECT      H33    1 C06
CONECT      H34    1 C02
CONECT      H35    1 C02
CONECT      H36    1 C01
CONECT      H37    1 C01
CONECT      H38    1 C01
CONECT      H40    1 C25
END   
HET    7HR             77
HETNAM     7HR ~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4
HETNAM   2 7HR -yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophe
HETNAM   3 7HR nyl)-~{N}-methyl-1,3-thiazol-2-amine
FORMUL      7HR    C29 H37 F1 N6 O2 S2

RESIDUE   7HS     51
CONECT      N      3 CA   CAB  H1
CONECT      CA     4 N    C    CB   H2
CONECT      CAA    4 CAB  H3   H4   H5
CONECT      CAB    3 N    CAA  OAC
CONECT      CAN    4 CAO  CAQ  NAM  H6
CONECT      CAO    3 CAN  OAX  H7
CONECT      CAQ    4 CAN  CAR  H8   H9
CONECT      CAR    4 CAQ  CAS  H10  H11
CONECT      CAS    4 CAR  NAT  H12  H13
CONECT      CAU    3 NAT  NAV  NAW
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      NAM    3 CAN  C    H14
CONECT      NAT    3 CAS  CAU  H15
CONECT      NAV    2 CAU  H16
CONECT      NAW    3 CAU  H17  H18
CONECT      OAC    1 CAB
CONECT      OAX    1 CAO
CONECT      CB     4 CA   CG   H19  H20
CONECT      CG     4 CB   CD   H21  H22
CONECT      CD     4 CG   CE   H23  H24
CONECT      CE     4 CD   NZ   H25  H26
CONECT      NZ     3 CE   H27  H28
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAN
CONECT      H7     1 CAO
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 NAM
CONECT      H15    1 NAT
CONECT      H16    1 NAV
CONECT      H17    1 NAW
CONECT      H18    1 NAW
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 CG
CONECT      H22    1 CG
CONECT      H23    1 CD
CONECT      H24    1 CD
CONECT      H25    1 CE
CONECT      H26    1 CE
CONECT      H27    1 NZ
CONECT      H28    1 NZ
END   
HET    7HS             51
HETNAM     7HS (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-
HETNAM   2 7HS 2-yl)hexanamide
FORMUL      7HS    C14 H28 N6 O3

RESIDUE   7HT     72
CONECT      C1     4 C2   H37  H38  H36
CONECT      C2     4 C1   C3   N35  H39
CONECT      C3     4 C2   N4   H41  H40
CONECT      N4     3 C3   C5   C26
CONECT      C5     4 N4   C6   H43  H42
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H46  H47  H48
CONECT      C12    4 C10  H51  H49  H50
CONECT      C13    3 C10  C14  C25
CONECT      C14    3 C13  N15  H52
CONECT      C16    3 C24  N15  C17
CONECT      C19    3 C18  C20  H55
CONECT      C21    3 C22  C20  H57
CONECT      C22    3 C21  C23  H58
CONECT      C23    3 C22  C18  H59
CONECT      C24    3 C16  C25  H60
CONECT      C25    3 C13  C24  N8
CONECT      C26    4 N4   C27  C34  H61
CONECT      C27    4 C26  N28  H63  H62
CONECT      C31    4 C30  H65  H66  H67
CONECT      O7     1 C6
CONECT      N8     3 C6   C25  C9
CONECT      C9     4 C10  N8   H45  H44
CONECT      N15    2 C14  C16
CONECT      C17    4 C16  C18  H54  H53
CONECT      C18    3 C19  C23  C17
CONECT      C20    3 C19  C21  H56
CONECT      N28    3 C27  C29  N33
CONECT      C29    3 N28  C30  H64
CONECT      C30    3 C31  C29  C32
CONECT      C32    3 C30  N33  H68
CONECT      N33    2 N28  C32
CONECT      C34    4 C26  N35  H69  H70
CONECT      N35    4 C2   C34  H72  H71
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H36    1 C1
CONECT      H39    1 C2
CONECT      H41    1 C3
CONECT      H40    1 C3
CONECT      H43    1 C5
CONECT      H42    1 C5
CONECT      H46    1 C11
CONECT      H47    1 C11
CONECT      H48    1 C11
CONECT      H51    1 C12
CONECT      H49    1 C12
CONECT      H50    1 C12
CONECT      H52    1 C14
CONECT      H55    1 C19
CONECT      H57    1 C21
CONECT      H58    1 C22
CONECT      H59    1 C23
CONECT      H60    1 C24
CONECT      H61    1 C26
CONECT      H63    1 C27
CONECT      H62    1 C27
CONECT      H65    1 C31
CONECT      H66    1 C31
CONECT      H67    1 C31
CONECT      H45    1 C9
CONECT      H44    1 C9
CONECT      H54    1 C17
CONECT      H53    1 C17
CONECT      H56    1 C20
CONECT      H64    1 C29
CONECT      H68    1 C32
CONECT      H69    1 C34
CONECT      H70    1 C34
CONECT      H72    1 N35
CONECT      H71    1 N35
END   
HET    7HT             72
HETNAM     7HT 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]py
HETNAM   2 7HT ridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyraz
HETNAM   3 7HT ol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
FORMUL      7HT    C28 H37 N6 O1 1+

RESIDUE   7HU     66
CONECT      C1     4 O2   H34  H32  H33
CONECT      C3     4 O2   C4   H35  H36
CONECT      C5     4 C4   H38  H39  N6
CONECT      C7     4 C8   C9   H42  N6
CONECT      C8     4 C7   H45  H43  H44
CONECT      C11    4 C12  N10  H49  H48
CONECT      C12    3 C11  O13  N14
CONECT      C15    4 C16  N14  H51  H50
CONECT      C16    4 C15  C19  C17  C18
CONECT      C19    3 C16  C31  N20
CONECT      C21    3 C22  N20  H58
CONECT      C22    3 C21  C23  C30
CONECT      C23    4 C22  C24  H60  H59
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H61
CONECT      C26    3 C25  C27  H62
CONECT      C27    3 C26  C28  H63
CONECT      C28    3 C27  C29  H64
CONECT      C31    3 C19  N14  C30
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   C5   N10  H37
CONECT      C9     4 C7   N10  H47  H46
CONECT      N10    3 C11  C4   C9
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C31
CONECT      C17    4 C16  H52  H53  H54
CONECT      C18    4 C16  H57  H55  H56
CONECT      N20    2 C19  C21
CONECT      C29    3 C24  C28  H65
CONECT      C30    3 C22  C31  H66
CONECT      H34    1 C1
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H35    1 C3
CONECT      H36    1 C3
CONECT      H38    1 C5
CONECT      H39    1 C5
CONECT      H42    1 C7
CONECT      H45    1 C8
CONECT      H43    1 C8
CONECT      H44    1 C8
CONECT      H49    1 C11
CONECT      H48    1 C11
CONECT      H51    1 C15
CONECT      H50    1 C15
CONECT      H58    1 C21
CONECT      H60    1 C23
CONECT      H59    1 C23
CONECT      H61    1 C25
CONECT      H62    1 C26
CONECT      H63    1 C27
CONECT      H64    1 C28
CONECT      H37    1 C4
CONECT      H40    1 N6
CONECT      H47    1 C9
CONECT      H46    1 C9
CONECT      H52    1 C17
CONECT      H53    1 C17
CONECT      H54    1 C17
CONECT      H57    1 C18
CONECT      H55    1 C18
CONECT      H56    1 C18
CONECT      H65    1 C29
CONECT      H66    1 C30
CONECT      N6     4 C5   C7   H40  H41
CONECT      H41    1 N6
END   
HET    7HU             66
HETNAM     7HU 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]py
HETNAM   2 7HU ridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl
HETNAM   3 7HU -piperazin-4-ium-1-yl]ethanone
FORMUL      7HU    C25 H35 N4 O2 1+

RESIDUE   7HV     27
CONECT      CAH    3 CAO  CAM  H1
CONECT      CAO    3 CAH  CLE  CAN
CONECT      CLE    1 CAO
CONECT      CAN    3 CAO  CLD  CAG
CONECT      CLD    1 CAN
CONECT      CAG    3 CAN  CAF  H2
CONECT      CAF    3 CAG  CAM  H3
CONECT      CAM    3 CAH  CAF  CAK
CONECT      CAK    4 CAM  NAL  H4   H5
CONECT      NAL    3 CAK  CAI  H6
CONECT      CAI    4 NAL  CAJ  H8   H9
CONECT      CAJ    4 CAI  SAP  H10  H11
CONECT      SAP    4 CAJ  OAC  OAB  OAA
CONECT      OAC    2 SAP  H7
CONECT      OAB    1 SAP
CONECT      OAA    1 SAP
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 NAL
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H7     1 OAC
END   
HET    7HV             27
HETNAM     7HV 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
FORMUL      7HV    C9 H11 Cl2 N1 O3 S1

RESIDUE   7HW     60
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C4     4 C5   O2   C3   H6
CONECT      C6     3 C7   C5   H7
CONECT      C12    3 C13  C11  H8
CONECT      C13    3 C12  C14  H10
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    3 C17  C19  H20
CONECT      O4     1 C22
CONECT      C22    3 O4   O3   C21
CONECT      O3     2 C22  H21
CONECT      C21    4 C22  C20  H22  H23
CONECT      C20    4 C21  C19  H24  H25
CONECT      C19    3 C18  C20  H26
CONECT      C11    4 C12  C10  H27  H28
CONECT      C10    3 C11  C9   H29
CONECT      C9     3 C10  C8   H30
CONECT      C8     4 C9   C7   H31  H32
CONECT      C7     3 C6   C8   H33
CONECT      C5     4 C4   C6   H34  H35
CONECT      O2     2 C4   H36
CONECT      C3     4 C2   C4   O1   H37
CONECT      O1     2 C3   H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C12
CONECT      H10    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 O3
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C19
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H29    1 C10
CONECT      H30    1 C9
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C7
CONECT      H34    1 C5
CONECT      H35    1 C5
CONECT      H36    1 O2
CONECT      H37    1 C3
CONECT      H38    1 O1
END   
HET    7HW             60
HETNAM     7HW (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,1
HETNAM   2 7HW 0,13,16-pentaenoic acid
FORMUL      7HW    C22 H34 O4

RESIDUE   7HX     15
CONECT      O6     2 C6   H6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   C7
CONECT      N9     3 C4   C8   H3
CONECT      C8     3 N9   C7   H4
CONECT      C7     3 C5   C8   H5
CONECT      H2     1 C2
CONECT      H3     1 N9
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 O6
END   
HET    7HX             15
HETNAM     7HX 7H-pyrrolo[2,3-d]pyrimidin-4-ol
FORMUL      7HX    C6 H5 N3 O1

RESIDUE   7HY     77
CONECT      C30    3 O39  C31  N29
CONECT      O39    1 C30
CONECT      C31    4 C30  C32  H30  H31
CONECT      C32    4 C31  C33  H33  H32
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      O01    1 C02
CONECT      C02    3 O01  C20  N03
CONECT      C20    4 C02  C21  N29  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C26  C24
CONECT      C26    4 N23  C27  H24  H25
CONECT      C27    4 C26  H26  H27  H28
CONECT      C24    4 N23  C25  H19  H20
CONECT      C25    4 C24  H21  H22  H23
CONECT      O28    1 C22
CONECT      N29    3 C30  C20  H29
CONECT      N03    3 C02  C04  H7
CONECT      C04    4 N03  C05  C19  H8
CONECT      C05    3 C04  O18  N06
CONECT      O18    1 C05
CONECT      C19    4 C04  H13  H14  H15
CONECT      C11    3 C10  C12  H2
CONECT      C10    3 C11  C09  H1
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H3
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H4
CONECT      N06    3 C05  C07  H9
CONECT      C07    4 N06  C08  H10  H11
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H12
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  H6
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H33    1 C32
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H29    1 N29
CONECT      H7     1 N03
CONECT      H8     1 C04
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H2     1 C11
CONECT      H1     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H9     1 N06
END   
HET    7HY             77
HETNAM     7HY N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(
HETNAM   2 7HY naphthalen-1-yl)methyl]-L-alaninamide
FORMUL      7HY    C31 H38 N4 O4

RESIDUE   7HZ     75
CONECT      C39    3 C37  C34  H35
CONECT      C37    3 C39  C38  O36
CONECT      C38    4 C37  H32  H33  H34
CONECT      O36    2 C37  N35
CONECT      N35    2 O36  C34
CONECT      C34    3 C39  N35  C33
CONECT      C33    3 C34  O40  N32
CONECT      O40    1 C33
CONECT      O01    1 C02
CONECT      C02    3 O01  C22  N03
CONECT      C22    4 C02  C23  N32  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    3 C23  N25  O31
CONECT      N25    3 C24  O26  H21
CONECT      O26    2 N25  C27
CONECT      C27    4 O26  C28  C29  C30
CONECT      C28    4 C27  H22  H23  H24
CONECT      C29    4 C27  H25  H26  H27
CONECT      C30    4 C27  H28  H29  H30
CONECT      O31    1 C24
CONECT      N32    3 C33  C22  H31
CONECT      O20    2 C19  C21
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  C19  H2
CONECT      C05    3 C04  O18  N06
CONECT      O18    1 C05
CONECT      C19    4 O20  C04  H13  H14
CONECT      C21    4 O20  H15  H16  H17
CONECT      C11    3 C10  C12  H8
CONECT      C10    3 C11  C09  H7
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H9
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H10
CONECT      N06    3 C05  C07  H3
CONECT      C07    4 N06  C08  H4   H5
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H6
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      H35    1 C39
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N25
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 N32
CONECT      H2     1 C04
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H1     1 N03
CONECT      H8     1 C11
CONECT      H7     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H3     1 N06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H11    1 C16
CONECT      H12    1 C17
END   
HET    7HZ             75
HETNAM     7HZ N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-
HETNAM   2 7HZ asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-seri
HETNAM   3 7HZ namide
FORMUL      7HZ    C28 H35 N5 O7

RESIDUE   7I0     52
CONECT      C4     3 C5   C3   F11
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C8   C10  C1
CONECT      C8     4 C7   C9   H3   H4
CONECT      C10    3 C7   C24  C14
CONECT      C15    3 C16  C14  H5
CONECT      C17    3 C20  C18  C16
CONECT      C20    3 C17  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  O24  O23
CONECT      C24    3 C10  C29  C25
CONECT      C26    3 C27  C25  H8
CONECT      C28    3 C29  C32  C27
CONECT      O24    1 C22
CONECT      O23    2 C22  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C14  H11
CONECT      C16    3 C15  C17  H12
CONECT      C14    3 C10  C15  C19
CONECT      C9     4 C8   H13  H14  H15
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 C1  CL12  C3
CONECT     CL12    1 C2
CONECT      C3     3 C4   C2   H16
CONECT      F11    1 C4
CONECT      C29    3 C24  C28  H17
CONECT      C32    3 C28  N31  H18
CONECT      N31    3 C32  N30  H19
CONECT      N30    2 N31  C27
CONECT      C27    3 C26  C28  N30
CONECT      C25    3 C24  C26  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 O23
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C16
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C3
CONECT      H17    1 C29
CONECT      H18    1 C32
CONECT      H19    1 N31
CONECT      H20    1 C25
END   
HET    7I0             52
HETNAM     7I0 (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indaz
HETNAM   2 7I0 ol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
FORMUL      7I0    C26 H20 Cl1 F1 N2 O2

RESIDUE   7I1     57
CONECT      O2     1 C14
CONECT      C14    3 O2   N1   C2
CONECT      N1     3 C14  C15  H1
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    3 C15  C25  C17
CONECT      C25    3 C16  C24  C20
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C25  C21  C19
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C2     3 C14  O    C1
CONECT      O      2 C2   C3
CONECT      C3     3 O    C13  C4
CONECT      C13    3 C3   C1   C7
CONECT      C1     3 C2   C13  C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C7     3 C13  C6   O1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  N   H111 H112
CONECT      N      3 C11  C10  H
CONECT      C10    4 N    C9  H101 H102
CONECT      C9     4 C8   C10 H91C H92C
CONECT      H1     1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H      1 N
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    7I1             57
HETNAM     7I1 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-
HETNAM   2 7I1 1-benzofuran-2-carboxamide
FORMUL      7I1    C26 H26 N2 O3

RESIDUE   7I2     22
CONECT      N1     2 N2   C8
CONECT      N2     3 N1   C3   C13
CONECT      C3     3 N2   C9   H31
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      C13    3 N2   N14  N15
CONECT      N14    2 C13  H14
CONECT      N15    3 C13 H151 H152
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    7I2             22
HETNAM     7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE
FORMUL      7I2    C8 H7 N5 O2

RESIDUE   7I3     26
CONECT      C4     3 C6   C2   O5
CONECT      C6     3 C4   C8   O7
CONECT      C8     4 C6   C9   H1   H2
CONECT      C10    4 C9   C11  C12  H3
CONECT      O3     1 C2
CONECT      C2     3 C4   O3   O1
CONECT      O1     2 C2   H4
CONECT      O5     2 C4   H5
CONECT      O7     2 C6   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C11    4 C10  H9   H10  H11
CONECT      C12    4 C10  H12  H13  H14
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 O1
CONECT      H5     1 O5
CONECT      H6     1 O7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
END   
HET    7I3             26
HETSYN     7I3 (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate
HETNAM     7I3 (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid
FORMUL      7I3    C8 H14 O4

RESIDUE   7I4     54
CONECT      C11    3 N10  C12  N27
CONECT      C15    3 C16  C24  C14
CONECT      C16    4 C15  N17  H1   H2
CONECT      C18    4 C19  N17  H3   H4
CONECT      C19    4 C18  C20  C23  H5
CONECT      C20    3 C19  O21  O22
CONECT      O21    2 C20  H6
CONECT      C23    4 C19  N17  H7   H8
CONECT      C24    3 C15  C26  F25
CONECT      C26    3 C24  C12  H9
CONECT      C01    4 C02  H10  H11  H12
CONECT      C02    4 C01  C03  C04  H13
CONECT      C03    4 C02  H14  H15  H16
CONECT      C04    4 C02  C05  H17  H18
CONECT      C05    3 C04  C06  C30
CONECT      C06    3 C05  C07  H19
CONECT      C07    3 C06  C08  H20
CONECT      C08    3 C07  C09  C29
CONECT      C09    3 C08  N10  O28
CONECT      N10    2 C11  C09
CONECT      C12    3 C11  C26  C13
CONECT      C13    3 C12  C14  H21
CONECT      C14    3 C15  C13  H22
CONECT      N17    3 C16  C18  C23
CONECT      O22    1 C20
CONECT      F25    1 C24
CONECT      N27    2 C11  O28
CONECT      O28    2 C09  N27
CONECT      C29    3 C08  C30  H24
CONECT      C30    3 C05  C29  H25
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 O21
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C03
CONECT      H17    1 C04
CONECT      H18    1 C04
CONECT      H19    1 C06
CONECT      H20    1 C07
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H24    1 C29
CONECT      H25    1 C30
END   
HET    7I4             54
HETNAM     7I4 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-o
HETNAM   2 7I4 xadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
FORMUL      7I4    C23 H24 F N3 O3

RESIDUE   7I5     65
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C08  C16  H3
CONECT      C17    3 C16  C18  O20
CONECT      C24    4 C35  N22  H4   H5
CONECT      C26    3 C25  C27  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    3 C02  C05  C09
CONECT      C02    4 C01  C03  O07  H9
CONECT      C03    4 C02  C04  S32  H10
CONECT      C04    4 C03  C06  H11  H12
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O07  H14
CONECT      O07    2 C02  C06
CONECT      C08    3 C15  C05  C19
CONECT      C09    3 C10  C01  C14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  O21
CONECT      C14    3 C13  C09  H16
CONECT      C16    3 C15  C17  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C08  C18  H19
CONECT      O20    2 C17  H20
CONECT      O21    2 C12  H21
CONECT      C23    3 C25  C29  N22
CONECT      C25    3 C26  C23  H22
CONECT      C27    3 C26  C28  C30
CONECT      C29    3 C28  C23  H23
CONECT      C30    3 C27  C31  H24
CONECT      C31    3 C30  C39  H25
CONECT      S32    4 C03  O33  O34  N22
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C35    4 C24  F36  F37  F38
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      F38    1 C35
CONECT      C39    3 C31  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  H26
CONECT      N22    3 C24  C23  S32
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H22    1 C25
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 O41
END   
HET    7I5             65
HETNAM     7I5 (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7
HETNAM   2 7I5 -oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroet
HETNAM   3 7I5 hyl)amino}phenyl)prop-2-enoic acid
FORMUL      7I5    C29 H24 F3 N1 O7 S1

RESIDUE   7I6     64
CONECT      CAB    4 SAW  H1   H2   H3
CONECT      SAW    2 CAB  CBB
CONECT      CBB    3 SAW  CAH  CBC
CONECT      CAH    3 CBB  CAF  H4
CONECT      CAF    3 CAH  CAG  H5
CONECT      CAG    3 CAF  CAI  H6
CONECT      CAI    3 CAG  CBC  H7
CONECT      CBC    3 CBB  CAI  CBE
CONECT      CBE    4 CBC  CAQ  NBF  H8
CONECT      CAQ    4 CBE  CAN  H9   H10
CONECT      CAN    4 CAQ  CAS  H11  H12
CONECT      CAS    4 CAN  NBF  H13  H14
CONECT      NBF    3 CBE  CAS  C
CONECT      C      3 NBF  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H15
CONECT      CB     4 CA   CG   H16  H17
CONECT      CG     4 CB   SD   H18  H19
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   H20  H21  H22
CONECT      N      3 CA   CAX  H23
CONECT      CAX    3 N    OAD  NAT
CONECT      OAD    1 CAX
CONECT      NAT    3 CAX  CAP  H24
CONECT      CAP    4 NAT  CBA  H25  H26
CONECT      CBA    3 CAP  CAL  CAM
CONECT      CAL    3 CBA  CAJ  H27
CONECT      CAJ    3 CAL  CAZ  H28
CONECT      CAZ    3 CAJ  NAC  CAK
CONECT      NAC    3 CAZ  H29  H30
CONECT      CAK    3 CAZ  CAM  H31
CONECT      CAM    3 CBA  CAK  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAH
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CBE
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CA
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 CE
CONECT      H21    1 CE
CONECT      H22    1 CE
CONECT      H23    1 N
CONECT      H24    1 NAT
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H27    1 CAL
CONECT      H28    1 CAJ
CONECT      H29    1 NAC
CONECT      H30    1 NAC
CONECT      H31    1 CAK
CONECT      H32    1 CAM
END   
HET    7I6             64
HETNAM     7I6 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-
HETNAM   2 7I6 [2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2
HETNAM   3 7I6 -yl]urea
FORMUL      7I6    C24 H32 N4 O2 S2

RESIDUE   7I7     44
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAC  H1
CONECT      NAC    3 CAB  CAD  H2
CONECT      CAD    4 NAC  CAE  H3   H4
CONECT      CAE    4 CAD  OAF  H5   H6
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  CAH  H7   H8
CONECT      CAH    4 CAG  OAI  H9   H10
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    4 OAI  CAK  H11  H12
CONECT      CAK    4 CAJ  OAL  H13  H14
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H15  H16
CONECT      CAN    4 CAM  NAO  H17  H18
CONECT      NAO    3 CAN  CAP  H19
CONECT      CAP    3 NAO  OAQ  CAR
CONECT      OAQ    1 CAP
CONECT      CAR    4 CAP  CAS  H20  H21
CONECT      CAS    4 CAR  SAT  H22  H23
CONECT      SAT    2 CAS  H24
CONECT      H1     1 CAB
CONECT      H2     1 NAC
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 NAO
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 SAT
END   
HET    7I7             44
HETNAM     7I7 N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-su
HETNAM   2 7I7 lfanyl-propanamide
FORMUL      7I7    C12 H24 N2 O5 S

RESIDUE   7I9     89
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C08  C16  H3
CONECT      C17    3 C16  C18  O20
CONECT      C24    4 N22  C45  H4   H5
CONECT      C01    3 C02  C05  C09
CONECT      C02    4 C01  C03  O07  H7
CONECT      C03    4 C02  C04  S42  H8
CONECT      C04    4 C03  C06  H9   H10
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O07  H12
CONECT      O07    2 C02  C06
CONECT      C08    3 C15  C05  C19
CONECT      C09    3 C10  C01  C14
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  O21
CONECT      C14    3 C13  C09  H14
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C08  C18  H17
CONECT      O20    2 C17  H18
CONECT      O21    2 C12  C32
CONECT      N22    3 C24  S42  C1
CONECT      C32    4 O21  C33  H22  H23
CONECT      C33    4 C32  C34  H24  H25
CONECT      C34    4 C33  H26  H27  C7
CONECT      S42    4 C03  N22  O43  O44
CONECT      O43    1 S42
CONECT      O44    1 S42
CONECT      C45    4 C24  F46  F47  F48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      F48    1 C45
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 O20
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      C1     3 N22  C2   C6
CONECT      C2     3 C1   C3   H19
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H21
CONECT      C6     3 C1   C5   H29
CONECT      O1     2 C4   C8
CONECT      C8     4 O1   H30  H31  H32
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C8
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      C7     4 C34  N1   H28  H33
CONECT      N1     3 C7   C20  C25
CONECT      C20    4 N1   C21  H34  H35
CONECT      C21    4 C20  C22  H36  H37
CONECT      C22    4 C21  C23  H38  H39
CONECT      C23    4 C22  C25  H40  H41
CONECT      C25    4 N1   C23  H42  H43
CONECT      H28    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C25
CONECT      H43    1 C25
END   
HET    7I9             89
HETNAM     7I9 (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl
HETNAM   2 7I9 )-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabic
HETNAM   3 7I9 yclo[2.2.1]heptane-2-sulfonamide
FORMUL      7I9    C36 H41 F3 N2 O6 S1

RESIDUE   7IA     28
CONECT      C      4 S    C1   H    HA
CONECT      N      3 C2   C3   HN
CONECT      O      1 C1
CONECT      S      2 C    C2
CONECT      C1     3 C    O    O1
CONECT      N1     2 C2   C5
CONECT      O1     2 C1   HO1
CONECT      C2     3 N    S    N1
CONECT      O2     1 C3
CONECT      C3     3 N    O2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    7IA             28
HETNAM     7IA [(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]ace
HETNAM   2 7IA tic acid
FORMUL      7IA    C12 H10 N2 O3 S1

RESIDUE   7IB     34
CONECT      OZ1    1 CE
CONECT      CE     3 OZ1  OZ2  CD
CONECT      OZ2    2 CE   H1
CONECT      CD     4 CE   CG   H2   H3
CONECT      CG     4 CD   CB   H4   H5
CONECT      CB     4 CG   C5   H6   H7
CONECT      C5     3 CB   C6   C4
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C    N11
CONECT      C      3 C10  O    O1
CONECT      O      1 C
CONECT      O1     2 C    H10
CONECT      N11    2 C10  C7
CONECT      C7     3 C6   N11  C2
CONECT      C2     3 C7   N    C3
CONECT      N      3 C2   H11  H12
CONECT      C3     3 C2   C4   H13
CONECT      C4     3 C5   C3   H14
CONECT      H1     1 OZ2
CONECT      H2     1 CD
CONECT      H3     1 CD
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O1
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H13    1 C3
CONECT      H14    1 C4
END   
HET    7IB             34
HETNAM     7IB 8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-
HETNAM   2 7IB 2-carboxylic acid
FORMUL      7IB    C14 H14 N2 O4

RESIDUE   7IC     44
CONECT      C10    3 C6   C9   C11
CONECT      C4     4 C5   N2   H1   H2
CONECT      C5     4 C4   C6   C22  H3
CONECT      C6     3 C10  C5   C7
CONECT      C7     3 C6   C16  N8
CONECT      C9     3 C10  C14  N8
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H7
CONECT      C15    4 C13  H8   H9   H10
CONECT      C16    3 C7   C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C16  C20  H15
CONECT      C22    3 C5   C23  S26
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  S26  H18
CONECT      N2     3 C4   O1   O3
CONECT      N8     3 C7   C9   H4
CONECT      O1     1 N2
CONECT      O3     1 N2
CONECT      S26    2 C22  C25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H4     1 N8
END   
HET    7IC             44
HETNAM     7IC 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-pheny
HETNAM   2 7IC l-1H-indole
FORMUL      7IC    C21 H18 N2 O2 S

RESIDUE   7ID     39
CONECT      CA     4 N    CB   C    HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   N2   OD1
CONECT      N2     3 CG   CA2  H22
CONECT      CA2    4 N2   CO2  CB2  HA2
CONECT      CO2    3 CA2  O2   OX2
CONECT      O2     1 CO2
CONECT      OX2    2 CO2  HX2
CONECT      CB2    4 CA2  CG2  HBB  HBC
CONECT      CG2    4 CB2  CD2  HG2  HG3
CONECT      CD2    4 CG2  NE2  HD2  HD3
CONECT      NE2    3 CD2  CZ2  HE
CONECT      CZ2    3 NE2  NH1  NH2
CONECT      NH1    2 CZ2 HH11
CONECT      NH2    3 CZ2 HH21 HH22
CONECT      OD1    1 CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      H22    1 N2
CONECT      HA2    1 CA2
CONECT      HE     1 NE2
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      HX2    1 OX2
CONECT      HBB    1 CB2
CONECT      HBC    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT      HD2    1 CD2
CONECT      HD3    1 CD2
END   
HET    7ID             39
HETNAM     7ID (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methy
HETNAM   2 7ID l]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]
HETNAM   3 7ID amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid
FORMUL      7ID    C10 H19 N5 O5

RESIDUE   7IE     30
CONECT      C10    3 C9   CL1  N2
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C11
CONECT      C3     3 C2   N1   C12
CONECT      C4     4 C5   N1   H3   H4
CONECT      C5     4 C4   F2   F1   H5
CONECT      C6     4 C7   N1   H6   H7
CONECT      C1     3 O2   C12  O1
CONECT      C2     4 C3   O2   H1   H2
CONECT      CL1    1 C10
CONECT      N2     2 C10  C11
CONECT      C11    3 C7   N2   H10
CONECT      N1     3 C3   C4   C6
CONECT      F2     1 C5
CONECT      F1     1 C5
CONECT      O2     2 C1   C2
CONECT      C12    3 C3   C1   H11
CONECT      O1     1 C1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H10    1 C11
CONECT      H11    1 C12
END   
HET    7IE             30
HETSYN     7IE 3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)me
HETSYN   2 7IE thyl]amino]-2~{H}-furan-5-one
HETNAM     7IE Flupyradifurone
FORMUL      7IE    C12 H11 Cl1 F2 N2 O2

RESIDUE   7IF     55
CONECT      FAN    1 CAM
CONECT      CAM    4 FAN  FAO  FAP  CAK
CONECT      FAO    1 CAM
CONECT      FAP    1 CAM
CONECT      CAK    3 CAM  OAL  CAB
CONECT      OAL    1 CAK
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      NAA    2 CAB  CAF
CONECT      CAF    3 NAA  CAE  NAJ
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAG    4 CAE  CAH  H5   H6
CONECT      CAH    4 CAG  CAI  H7   H8
CONECT      CAI    4 CAH  NAJ  H9   H10
CONECT      NAJ    3 CAF  CAI  CAQ
CONECT      CAQ    3 NAJ  OAR  NAS
CONECT      OAR    1 CAQ
CONECT      NAS    3 CAQ  CAT  H11
CONECT      CAT    3 NAS  CAU  NAY
CONECT      CAU    3 CAT  CAV  H12
CONECT      NAY    2 CAT  CAX
CONECT      CAX    3 NAY  CAW  H13
CONECT      CAW    3 CAX  CAZ  CAV
CONECT      CAZ    4 CAW  NBA  H14  H15
CONECT      NBA    3 CAZ  H16  H17
CONECT      CAV    3 CAU  CAW  NBB
CONECT      NBB    3 CAV  CBC  H19
CONECT      CBC    4 NBB  CBD  H20  H21
CONECT      CBD    4 CBC  OBE  H22  H23
CONECT      OBE    2 CBD  CBF
CONECT      CBF    4 OBE  H24  H25  H26
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 NAS
CONECT      H12    1 CAU
CONECT      H13    1 CAX
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 NBA
CONECT      H17    1 NBA
CONECT      H19    1 NBB
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CBD
CONECT      H23    1 CBD
CONECT      H24    1 CBF
CONECT      H25    1 CBF
CONECT      H26    1 CBF
END   
HET    7IF             55
HETNAM     7IF N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]
HETNAM   2 7IF -7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-n
HETNAM   3 7IF aphthyridine-1-carboxamide
FORMUL      7IF    C20 H23 F3 N6 O3

RESIDUE   7IG     45
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C9
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N5
CONECT      N5     3 C12  C19  HN5
CONECT      C13    3 C14  C18  F1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  F2
CONECT      C18    3 C13  C17  H18
CONECT      F1     1 C13
CONECT      C19    4 N5   C15 H191 H192
CONECT      F2     1 C17
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    7IG             45
HETNAM     7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDI
HETNAM   2 7IG NE-2,4-DIAMINE
FORMUL      7IG    C19 H19 F2 N5

RESIDUE   7IH     46
CONECT      C4     4 C5   C2   N10  H1
CONECT      C14    3 C12  C15  C19
CONECT      C5     4 C4   N6   H2   H3
CONECT      C7     3 C9   N6   O8
CONECT      C9     3 C7   C13  N10
CONECT      C12    3 C14  C13  N11
CONECT      C13    3 C9   C12  H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  N17  H12
CONECT      C18    3 C19  N17  N20
CONECT      C19    3 C14  C18  H13
CONECT      C2     4 C4   C3   C1   H14
CONECT      C21    3 C23  N20  O22
CONECT      C23    4 C21  C24  C25  H15
CONECT      C24    4 C23  C25  H16  H17
CONECT      C25    4 C23  C24  H18  H19
CONECT      N10    3 C4   C9   N11
CONECT      N11    2 C12  N10
CONECT      N17    2 C16  C18
CONECT      N20    3 C18  C21  H20
CONECT      N6     3 C5   C7   H21
CONECT      O22    1 C21
CONECT      O8     1 C7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C13
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C2
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 N20
CONECT      H21    1 N6
END   
HET    7IH             46
HETNAM     7IH N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydrop
HETNAM   2 7IH yrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecar
HETNAM   3 7IH boxamide
FORMUL      7IH    C18 H21 N5 O2

RESIDUE   7II     28
CONECT      C1     4 C2   H3   H1   H2
CONECT      C2     4 C1   C3   S1   H4
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   N1   C8
CONECT      N1     2 C6   C7
CONECT      C7     3 C3   N1   H7
CONECT      C8     4 C6   F1   F2   F3
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      S1     4 C2   O1   N2   C10
CONECT      O1     1 S1
CONECT      N2     2 S1   C9
CONECT      C9     2 N2   N3
CONECT      N3     1 C9
CONECT      C10    4 S1   H10  H8   H9
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
END   
HET    7II             28
HETSYN     7II [methyl-oxidanylidene-[1-[6-(trifluoromethyl)pyridin-3-
HETSYN   2 7II yl]ethyl]-$l^{6}-sulfanylidene]cyanamide
HETNAM     7II Sulfoxaflor
FORMUL      7II    C10 H10 F3 N3 O1 S1

RESIDUE   7IJ     46
CONECT      C15    3 C14  C9   H1
CONECT      C14    3 C15  C13  H2
CONECT      C12    3 C13  C10  H3
CONECT      C4     3 C3   C5   H4
CONECT      C3     3 C4   C2   H5
CONECT      C11    3 C7   O2   O3
CONECT      C16    4 C1   N1   H6   H7
CONECT      C13    3 C14  C12  O5
CONECT      C7     3 C11  C8   C6
CONECT      C5     3 C4   C6   O1
CONECT      C8     3 C7   C9   O1
CONECT      C1     3 C16  C2   C6
CONECT      C2     3 C3   C1   O4
CONECT      N1     3 C16  C17  C21
CONECT      C10    3 C12  C9   O2
CONECT      C17    4 N1   C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C19  C21  H15  H16
CONECT      C21    4 N1   C20  H17  H18
CONECT      C6     3 C7   C5   C1
CONECT      C9     3 C15  C8   C10
CONECT      O1     2 C5   C8
CONECT      O2     2 C11  C10
CONECT      O3     1 C11
CONECT      O4     2 C2   H19
CONECT      O5     2 C13  H20
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 O4
CONECT      H20    1 O5
END   
HET    7IJ             46
HETNAM     7IJ 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro
HETNAM   2 7IJ [3,2-c]chromen-6-one
FORMUL      7IJ    C21 H19 N O5

RESIDUE   7IK     42
CONECT      C14    4 C13  N15  H1   H2
CONECT      C5     4 C6   O4   H3   H4
CONECT      C6     4 C5   N7   H5   H6
CONECT      C8     3 C9   N12  N7
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C16  N11
CONECT      C13    4 C14  C18  N11  H8
CONECT      C3     4 C2   O4   H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C16    3 C10  N15  O17
CONECT      C18    4 C13  C19  C20  H14
CONECT      C19    4 C18  H15  H16  H17
CONECT      C2     4 C3   C1   N7   H18
CONECT      C20    4 C18  H19  H20  H21
CONECT      N11    3 C10  C13  N12
CONECT      N12    2 C8   N11
CONECT      N15    3 C14  C16  H22
CONECT      N7     3 C6   C8   C2
CONECT      O17    1 C16
CONECT      O4     2 C5   C3
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C2
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 N15
END   
HET    7IK             42
HETNAM     7IK (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)
HETNAM   2 7IK -6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
FORMUL      7IK    C14 H22 N4 O2

RESIDUE   7IL     63
CONECT      N1     3 C5   C6   C10
CONECT      N3     3 C7   C9   H1
CONECT      C4     3 C5   N    O
CONECT      C5     4 N1   C4   C20  H2
CONECT      C6     3 N1   C7   O1
CONECT      C7     3 N3   C6   C8
CONECT      C8     3 C7   N2   H3
CONECT      C10    3 N1   C11  C15
CONECT      C1     4 C2   C3   N    C
CONECT      C2     4 C1   H4   H5   H6
CONECT      C3     4 C1   H7   H8   H9
CONECT      C9     3 N3   N2   H10
CONECT      N2     2 C8   C9
CONECT      O1     1 C6
CONECT      N      3 C4   C1   H11
CONECT      C      4 C1   H12  H13  H14
CONECT      O      1 C4
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C10  C14  H18
CONECT      C16    4 C13  C17  C18  C19
CONECT      C17    4 C16  H19  H20  H21
CONECT      C18    4 C16  H22  H23  H24
CONECT      C19    4 C16  H25  H26  H27
CONECT      C20    3 C5   C21  C24
CONECT      C21    3 C20  N4   H28
CONECT      C22    3 C23  N4   H29
CONECT      C23    3 C22  C24  H30
CONECT      C24    3 C20  C23  H31
CONECT      N4     2 C21  C22
CONECT      H2     1 C5
CONECT      H1     1 N3
CONECT      H3     1 C8
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 N
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C24
END   
HET    7IL             63
HETSYN     7IL N-[(1R)-2-(Tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-
HETSYN   2 7IL N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
HETNAM     7IL N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3
HETNAM   2 7IL -yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carbox
HETNAM   3 7IL amide
FORMUL      7IL    C25 H31 N5 O2

RESIDUE   7IM     89
CONECT      C1     3 N2   O14  C15
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C11  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11 HO13
CONECT      O14    1 C1
CONECT      C15    4 C1   C16  C43  H15
CONECT      C16    3 C15  N17  O42
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  N20  O38
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  C22  C35  H21
CONECT      C22    3 C21  N23  O34
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 N23  C25  C30  H24
CONECT      C25    4 C24  C26  O29  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  O28  H27 H27A
CONECT      O28    2 C27 HO28
CONECT      O29    2 C25 HO29
CONECT      C30    4 C24  C31  H30 H30A
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      O34    1 C22
CONECT      C35    4 C21  O36  C37  H35
CONECT      O36    2 C35 HO36
CONECT      C37    4 C35  H37 H37A H37B
CONECT      O38    1 C19
CONECT      C39    4 C18  C40  O41  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      O41    2 C39 HO41
CONECT      O42    1 C16
CONECT      C43    4 C15  H43 H43A H43B
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO13    1 O13
CONECT      H15    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H35    1 C35
CONECT     HO36    1 O36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HO41    1 O41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    7IM             89
HETSYN     7IM Macyranone-A
HETNAM     7IM N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methy
HETNAM   2 7IM l-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6
HETNAM   3 7IM -methylheptan-4-yl]-L-allothreoninamide
FORMUL      7IM    C29 H46 N4 O10

RESIDUE   7IN     60
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C4  H31A  H32
CONECT      C4     4 C3   N5   C22  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O21
CONECT      C7     4 C6   N8   C19  H7
CONECT      N8     3 C7   S9   HN8
CONECT      S9     4 N8   C10  O17  O18
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 S9
CONECT      O18    1 S9
CONECT      C19    4 C7   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    1 C6
CONECT      C22    3 C4   O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C29  N33  N34
CONECT      N33    2 C32  H33
CONECT      N34    3 C32 H341 H342
CONECT      HO2    1 O2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
END   
HET    7IN             60
HETNAM     7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL
HETNAM   2 7IN ]BENZYL}SERINAMIDE
FORMUL      7IN    C21 H27 N5 O6 S1

RESIDUE   7IP     43
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  N22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  N22
CONECT      N21    3 C20 H211 H212
CONECT      N22    2 C16  C20
CONECT      C23    3 C9   C13  H23
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H23    1 C23
END   
HET    7IP             43
HETNAM     7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
FORMUL      7IP    C20 H20 N2 O1

RESIDUE   7IQ     40
CONECT      C4     4 C2   O5   H1   H2
CONECT      C14    4 C16  C19  N12  H3
CONECT      C6     4 C7   O5   H4   H5
CONECT      C11    3 C10  C22  N12
CONECT      C7     4 C6   N8   H6   H7
CONECT      C9     3 C10  N13  N8
CONECT      C10    3 C11  C9   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C16    4 C14  C17  H12  H13
CONECT      C17    4 C16  C18  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C14  C18  N21  H18
CONECT      C2     4 C4   C1   N8   H19
CONECT      C22    3 C11  N21  O23
CONECT      N12    3 C14  C11  N13
CONECT      N13    2 C9   N12
CONECT      N21    3 C19  C22  H20
CONECT      N8     3 C7   C9   C2
CONECT      O23    1 C22
CONECT      O5     2 C4   C6
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C2
CONECT      H20    1 N21
END   
HET    7IQ             40
HETNAM     7IQ (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8
HETNAM   2 7IQ ,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-
HETNAM   3 7IQ one
FORMUL      7IQ    C14 H20 N4 O2

RESIDUE   7IR     88
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    4 C04  N02  H4   H5
CONECT      C04    4 C03  O05  H6   H7
CONECT      C06    4 C07  O05  H8   H9
CONECT      C07    4 C06  O08  H10  H11
CONECT      C09    4 C10  O08  H12  H13
CONECT      C10    4 C09  O11  H14  H15
CONECT      C12    4 C13  O11  H16  H17
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  N17  H20
CONECT      C18    3 C19  N17  N49
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H21
CONECT      C21    4 C19  C22  C29  C47
CONECT      C22    4 C21  C23  H22  H23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  N27  H25
CONECT      C28    3 C23  C29  N27
CONECT      C29    4 C21  C28  H26  H27
CONECT      C30    3 C25  N32  O31
CONECT      C33    4 C34  C45  N32  H28
CONECT      C34    4 C33  C35  H29  H30
CONECT      C35    3 C34  C36  C43
CONECT      C36    3 C35  C37  H31
CONECT      C37    3 C36  C38  C44
CONECT      C38    3 C37  C42  N39
CONECT      C41    3 C42  N40  H32
CONECT      C42    3 C38  C41  C43
CONECT      C43    3 C35  C42  H33
CONECT      C44    4 C37  H34  H35  H36
CONECT      C45    3 C33  N02  O46
CONECT      C47    3 C21  N49  O48
CONECT      N02    3 C01  C03  C45
CONECT      N17    2 C16  C18
CONECT      N27    2 C26  C28
CONECT      N32    3 C30  C33  H37
CONECT      N39    3 C38  N40  H38
CONECT      N40    2 C41  N39
CONECT      N49    3 C18  C47  H39
CONECT      O05    2 C04  C06
CONECT      O08    2 C07  C09
CONECT      O11    2 C10  C12
CONECT      O31    1 C30
CONECT      O46    1 C45
CONECT      O48    1 C47
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C36
CONECT      H32    1 C41
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 N32
CONECT      H38    1 N39
CONECT      H39    1 N49
END   
HET    7IR             88
HETNAM     7IR (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)me
HETNAM   2 7IR thyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23
HETNAM   3 7IR .5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32
HETNAM   4 7IR ),26,28(31)-heptaene-8,11,30-trione
FORMUL      7IR    C36 H39 N7 O6

RESIDUE   7IS     39
CONECT      C10    3 C15  C14  N5
CONECT      C13    3 C22  C18  C25
CONECT      C15    3 C10  C17  H1
CONECT      C17    3 C15  C11  H2
CONECT      C20    3 C12  C23  H3
CONECT      C21    3 C26  N6   N8
CONECT      C22    3 C13  C23  H4
CONECT      C24    3 C27  N9   CL7
CONECT      C26    3 C21  C27  H5
CONECT      C11    3 C17  C16  N6
CONECT      C12    3 C20  C18  C19
CONECT      C14    3 C10  C16  H6
CONECT      C16    3 C11  C14  H7
CONECT      C18    3 C13  C12  H8
CONECT      C19    3 C12  N5   O4
CONECT      C23    3 C20  C22  H9
CONECT      C25    4 C13  F1   F2   F3
CONECT      C27    3 C24  C26  H10
CONECT      F1     1 C25
CONECT      F2     1 C25
CONECT      F3     1 C25
CONECT      N5     3 C10  C19  H11
CONECT      N6     3 C21  C11  H12
CONECT      N8     2 C21  N9
CONECT      N9     2 C24  N8
CONECT      O4     1 C19
CONECT      CL7    1 C24
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 C27
CONECT      H11    1 N5
CONECT      H12    1 N6
END   
HET    7IS             39
HETNAM     7IS N-[4-[(6-chloranylpyridazin-3-yl)amino]phenyl]-3-(trifl
HETNAM   2 7IS uoromethyl)benzamide
FORMUL      7IS    C18 H12 Cl F3 N4 O

RESIDUE   7IT     69
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C05  C12  N14  H2
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  N19  O18
CONECT      C20    3 C21  C27  N19
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C26 CL25
CONECT      C26    3 C24  C27  H4
CONECT      N      3 C    C00  H5
CONECT      C      4 N    H7   H8   H9
CONECT      C00    4 N    C09  H10  H11
CONECT      C02    3 N01  N03  N28
CONECT      C04    4 C05  N03  H12  H13
CONECT      C05    4 C13  C04  C06  H14
CONECT      C06    4 C05  C07  C31  H15
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C10  C00  C08
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  C07  C11
CONECT      C27    3 C20  C26  H18
CONECT      C31    4 C06  C32  H19  H20
CONECT      C32    4 C31  C33  H21  H22
CONECT      C33    4 C32  C34  O31  H23
CONECT      C34    4 C33  O32  H24  H25
CONECT      F23    1 C22
CONECT      N01    2 C02  H26
CONECT      N03    3 C02  C04  H27
CONECT      N14    3 C13  C15  H28
CONECT      N19    3 C17  C20  H29
CONECT      N28    3 C02  H30  H31
CONECT      O16    1 C15
CONECT      O18    1 C17
CONECT      O31    2 C33  H32
CONECT      O32    2 C34  H33
CONECT     CL25    1 C24
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 N
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C00
CONECT      H11    1 C00
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C11
CONECT      H18    1 C27
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 N01
CONECT      H27    1 N03
CONECT      H28    1 N14
CONECT      H29    1 N19
CONECT      H30    1 N28
CONECT      H31    1 N28
CONECT      H32    1 O31
CONECT      H33    1 O32
END   
HET    7IT             69
HETNAM     7IT N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-
HETNAM   2 7IT dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-
HETNAM   3 7IT inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      7IT    C25 H32 Cl1 F1 N6 O4

RESIDUE   7IU     78
CONECT      C1     3 C2   C3   H1
CONECT      C10    3 C15  C16  C3
CONECT      C11    3 C21  C5   C7
CONECT      C12    3 C19  C6   C8
CONECT      C13    3 C17  C24  C5
CONECT      C14    3 C18  C32  C6
CONECT      C15    3 C10  C34  C9
CONECT      C16    3 C10  C4   O43
CONECT      C17    3 C13  C25  N35
CONECT      C18    3 C14  N36  N37
CONECT      C19    3 C12  C20  H2
CONECT      C2     3 C1   C4   H3
CONECT      C20    3 C19  C26  H4
CONECT      C21    3 C11  N38  O40
CONECT      C22    3 C31  N39  O41
CONECT      C23    3 C32  N37  O42
CONECT      C24    4 C13  C32  H5   H6
CONECT      C25    4 C17  C32  H7   H8
CONECT      C26    4 C20  O44  H9   H10
CONECT      C27    4 C28  N39  H11  H12
CONECT      C28    4 C27  O45  H13  H14
CONECT      C29    4 C30  O44  H15  H16
CONECT      C3     3 C1   C10  H17
CONECT      C30    4 C29  O45  H18  H19
CONECT      C31    4 C22  C34  N38  H20
CONECT      C32    4 C14  C23  C24  C25
CONECT      C33    4 N39  H21  H22  H23
CONECT      C34    4 C15  C31  H24  H25
CONECT      C4     3 C16  C2   H26
CONECT      C5     3 C11  C13  H27
CONECT      C6     3 C12  C14  H28
CONECT      C7     3 C11  N35  H29
CONECT      C8     3 C12  N36  H30
CONECT      C9     3 C15  O43  H31
CONECT      N35    2 C17  C7
CONECT      N36    2 C18  C8
CONECT      N37    3 C18  C23  H32
CONECT      N38    3 C21  C31  H33
CONECT      N39    3 C22  C27  C33
CONECT      O40    1 C21
CONECT      O41    1 C22
CONECT      O42    1 C23
CONECT      O43    2 C16  C9
CONECT      O44    2 C26  C29
CONECT      O45    2 C28  C30
CONECT      H1     1 C1
CONECT      H2     1 C19
CONECT      H3     1 C2
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C3
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C4
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C7
CONECT      H30    1 C8
CONECT      H31    1 C9
CONECT      H32    1 N37
CONECT      H33    1 N38
END   
HET    7IU             78
HETNAM     7IU (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dio
HETNAM   2 7IU xa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,
HETNAM   3 7IU 28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-
HETNAM   4 7IU 8,11,27-trione
FORMUL      7IU    C34 H33 N5 O6

RESIDUE   7IV     33
CONECT      C4     3 C6   C2   N8
CONECT      C14    3 C13  C15  C16
CONECT      C5     3 C6   C3   H1
CONECT      C6     3 C4   C5   H2
CONECT      C11    4 C9   O12  H3   H4
CONECT      C9     3 C11  N8   O10
CONECT      C13    4 C14  O12  H5   H6
CONECT      C3     3 C5   C1   CL7
CONECT      C1     3 C3   C2   H7
CONECT      C15    3 C14  C17  H8
CONECT      C16    3 C14  C18  H9
CONECT      C17    3 C15  C19  H10
CONECT      C18    3 C16  C19  H11
CONECT      C19    3 C17  C18  H12
CONECT      C2     3 C4   C1   H13
CONECT      N8     3 C4   C9   H14
CONECT      O10    1 C9
CONECT      O12    2 C11  C13
CONECT      CL7    1 C3
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 N8
END   
HET    7IV             33
HETNAM     7IV ~{N}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide
FORMUL      7IV    C15 H14 Cl N O2

RESIDUE   7IW     69
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C05  C12  N14  H2
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  N19  O18
CONECT      C20    3 C21  C27  N19
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C26 CL25
CONECT      C26    3 C24  C27  H4
CONECT      N      3 C    C00  H5
CONECT      C      4 N    H7   H8   H9
CONECT      C00    4 N    C09  H10  H11
CONECT      C02    3 N01  N03  N28
CONECT      C04    4 C05  N03  H12  H13
CONECT      C05    4 C13  C04  C06  H14
CONECT      C06    4 C05  C07  C31  H15
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C10  C00  C08
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  C07  C11
CONECT      C27    3 C20  C26  H18
CONECT      C31    4 C06  C32  H19  H20
CONECT      C32    4 C31  C33  H21  H22
CONECT      C33    4 C32  C34  O31  H23
CONECT      C34    4 C33  O32  H24  H25
CONECT      F23    1 C22
CONECT      N01    3 C02  H26  H27
CONECT      N03    3 C02  C04  H28
CONECT      N14    3 C13  C15  H29
CONECT      N19    3 C17  C20  H30
CONECT      N28    2 C02  H31
CONECT      O16    1 C15
CONECT      O18    1 C17
CONECT      O31    2 C33  H32
CONECT      O32    2 C34  H33
CONECT     CL25    1 C24
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 N
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C00
CONECT      H11    1 C00
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C11
CONECT      H18    1 C27
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 N01
CONECT      H27    1 N01
CONECT      H28    1 N03
CONECT      H29    1 N14
CONECT      H30    1 N19
CONECT      H31    1 N28
CONECT      H32    1 O31
CONECT      H33    1 O32
END   
HET    7IW             69
HETNAM     7IW N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-
HETNAM   2 7IW dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-
HETNAM   3 7IW inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      7IW    C25 H32 Cl1 F1 N6 O4

RESIDUE   7IY     25
CONECT      C14    4 O13  H1   H2   H3
CONECT      C5     3 C10  C2   N4
CONECT      C6     3 C8   C1   CL1
CONECT      C8     3 C6   C10  H4
CONECT      C10    3 C5   C8   H5
CONECT      C12    4 C3   O13  H6   H7
CONECT      C3     3 C12  N4   O7
CONECT      C1     3 C6   C2   N9
CONECT      C2     3 C5   C1   H8
CONECT      N4     3 C5   C3   H9
CONECT      N9     3 C1   H10  H11
CONECT      O13    2 C14  C12
CONECT      O7     1 C3
CONECT      CL1    1 C6
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C2
CONECT      H9     1 N4
CONECT      H10    1 N9
CONECT      H11    1 N9
END   
HET    7IY             25
HETNAM     7IY ~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide
FORMUL      7IY    C9 H11 Cl N2 O2

RESIDUE   7IZ     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H3
CONECT      C12    3 C13  C17  C18
CONECT      C13    3 C12  C21  N14
CONECT      C15    3 N14  N16  O22
CONECT      C17    3 C12  N16  N31
CONECT      C25    4 C29  C24  N26  H4
CONECT      C27    4 C28  N26  H5   H6
CONECT      C29    4 C25  C28  H7   H8
CONECT      C30    4 N26  H9   H10  H11
CONECT      C10    3 C4   C9   CL1
CONECT      C18    3 C12  N19  H12
CONECT      C20    3 C5   C21  N19
CONECT      C21    3 C13  C20  F23
CONECT      C24    4 C25  O22  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C32    4 C33  N31  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      C35    4 C37  N34  H21  H22
CONECT      C37    4 C35  N31  H23  H24
CONECT      C7     3 C3   C8   H25
CONECT      C8     3 C7   C9   H26
CONECT      C9     3 C10  C8   H27
CONECT      F23    1 C21
CONECT      N14    2 C13  C15
CONECT      N16    2 C15  C17
CONECT      N19    2 C18  C20
CONECT      N26    3 C25  C27  C30
CONECT      N31    3 C17  C32  C37
CONECT      N34    3 C33  C35  H29
CONECT      O22    2 C15  C24
CONECT      CL1    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C25
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C18
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C7
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H29    1 N34
END   
HET    7IZ             64
HETNAM     7IZ 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylp
HETNAM   2 7IZ yrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]
HETNAM   3 7IZ pyrimidine
FORMUL      7IZ    C27 H28 Cl1 F1 N6 O1

RESIDUE   7J0     82
CONECT      C33    3 O42  C34  N32
CONECT      O42    1 C33
CONECT      C34    4 C33  C35  H25  H26
CONECT      C35    4 C34  C36  H34  H35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H36
CONECT      C38    3 C37  C39  H37
CONECT      C39    3 C38  C40  H38
CONECT      C40    3 C39  C41  H39
CONECT      C41    3 C36  C40  H40
CONECT      C22    4 C23  C02  N32  H4
CONECT      C23    4 C22  C24  H6   H7
CONECT      C24    3 C23  N25  O31
CONECT      C26    4 C27  N25  H8   H9
CONECT      C27    4 C26  C28  H10  H11
CONECT      C28    4 C27  C29  H12  H13
CONECT      C29    4 C28  C30  H14  H15
CONECT      C30    4 C29  N25  H23  H24
CONECT      O01    1 C02
CONECT      C02    3 C22  O01  N03
CONECT      N25    3 C24  C26  C30
CONECT      O31    1 C24
CONECT      N32    3 C33  C22  H33
CONECT      O20    2 C19  C21
CONECT      N03    3 C02  C04  H27
CONECT      C04    4 N03  C05  C19  H28
CONECT      C05    3 C04  O18  N06
CONECT      O18    1 C05
CONECT      C19    4 O20  C04  H16  H17
CONECT      C21    4 O20  H1   H2   H3
CONECT      C11    3 C10  C12  H21
CONECT      C10    3 C11  C09  H22
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H5
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H20
CONECT      N06    3 C05  C07  H29
CONECT      C07    4 N06  C08  H30  H31
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H32
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C12  C16  H19
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C39
CONECT      H39    1 C40
CONECT      H40    1 C41
CONECT      H4     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H33    1 N32
CONECT      H28    1 C04
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H27    1 N03
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H5     1 C14
CONECT      H20    1 C15
CONECT      H29    1 N06
CONECT      H30    1 C07
CONECT      H31    1 C07
CONECT      H32    1 C09
CONECT      H18    1 C16
CONECT      H19    1 C17
END   
HET    7J0             82
HETNAM     7J0 (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethy
HETNAM   2 7J0 lamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-
HETNAM   3 7J0 (3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
FORMUL      7J0    C33 H40 N4 O5

RESIDUE   7J1     75
CONECT      C32    3 O41  C33  N31
CONECT      O41    1 C32
CONECT      C33    4 C32  C34  H26  H27
CONECT      C34    4 C33  C35  H28  H29
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H30
CONECT      C37    3 C36  C38  H31
CONECT      C38    3 C37  C39  H32
CONECT      C39    3 C38  C40  H33
CONECT      C40    3 C35  C39  H34
CONECT      N31    3 C32  C22  H25
CONECT      C22    4 N31  C23  C02  H22
CONECT      C23    4 C22  C24  H23  H24
CONECT      C24    3 C23  O30  N25
CONECT      O30    1 C24
CONECT      N25    3 C24  C29  C26
CONECT      C29    3 N25  C28  H15
CONECT      C28    3 C29  C27  H1
CONECT      C26    3 N25  C27  H12
CONECT      C27    3 C28  C26  H14
CONECT      C02    3 C22  O01  N03
CONECT      O01    1 C02
CONECT      O20    2 C19  C21
CONECT      N03    3 C02  C04  H16
CONECT      C04    4 N03  C05  C19  H17
CONECT      C05    3 C04  O18  N06
CONECT      O18    1 C05
CONECT      C19    4 O20  C04  H3   H4
CONECT      C21    4 O20  H5   H6   H7
CONECT      C11    3 C10  C12  H9
CONECT      C10    3 C11  C09  H10
CONECT      C12    3 C11  C13  C17
CONECT      C14    3 C13  C15  H11
CONECT      C13    3 C12  C14  C08
CONECT      C15    3 C14  C16  H2
CONECT      N06    3 C05  C07  H18
CONECT      C07    4 N06  C08  H19  H20
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H21
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C12  C16  H8
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C39
CONECT      H34    1 C40
CONECT      H25    1 N31
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H15    1 C29
CONECT      H1     1 C28
CONECT      H12    1 C26
CONECT      H14    1 C27
CONECT      H16    1 N03
CONECT      H17    1 C04
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C14
CONECT      H2     1 C15
CONECT      H18    1 N06
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H21    1 C09
CONECT      H13    1 C16
CONECT      H8     1 C17
END   
HET    7J1             75
HETNAM     7J1 (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]
HETNAM   2 7J1 -1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4
HETNAM   3 7J1 -(1H-pyrrol-1-yl)butanamide (non-preferred name)
FORMUL      7J1    C32 H34 N4 O5

RESIDUE   7J2     57
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    4 C10  O12  H3   H4
CONECT      C13    3 O12  N14  O15
CONECT      C16    4 C17  C18  C10  H5
CONECT      C17    4 C16  H6   H7   H8
CONECT      C18    4 C16  H9   H10  H11
CONECT      C20    3 N19  N21  N27
CONECT      C22    3 C23  N14  N21
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  N19  H13
CONECT      C25    3 C26  N29  N32
CONECT      C26    4 C25  C28  N27  H14
CONECT      C28    4 C26  H15  H16  H17
CONECT      C30    3 C9   N29  H18
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H19
CONECT      F7     1 C4
CONECT      C8     4 C5   H20  H21  H22
CONECT      C9     3 C1   C30  C31
CONECT      C10    4 C11  C16  N14  H23
CONECT      O12    2 C11  C13
CONECT      N14    3 C13  C22  C10
CONECT      O15    1 C13
CONECT      N19    2 C20  C24
CONECT      N21    2 C20  C22
CONECT      N27    3 C20  C26  H24
CONECT      N29    2 C25  C30
CONECT      C31    3 C9   N32  H25
CONECT      N32    2 C25  C31
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C6
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C10
CONECT      H24    1 N27
CONECT      H25    1 C31
END   
HET    7J2             57
HETNAM     7J2 (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidi
HETNAM   2 7J2 n-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-
HETNAM   3 7J2 oxazolidin-2-one
FORMUL      7J2    C23 H25 F1 N6 O2

RESIDUE   7J3     30
CONECT      C22    4 C23  C02  N32  H4
CONECT      C23    4 C22  C24  H6   H7
CONECT      C24    3 C23  N25  O31
CONECT      C26    4 C27  N25  H8   H9
CONECT      C27    4 C26  C28  H10  H11
CONECT      C28    4 C27  C29  H12  H13
CONECT      C29    4 C28  C30  H14  H15
CONECT      C30    4 C29  N25  H23  H24
CONECT      O01    1 C02
CONECT      C02    3 C22  O01  OXT
CONECT      N25    3 C24  C26  C30
CONECT      O31    1 C24
CONECT      N32    3 C22  H33  H2
CONECT      H4     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H33    1 N32
CONECT      OXT    2 C02  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N32
END   
HET    7J3             30
HETNAM     7J3 (2S)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid
FORMUL      7J3    C9 H16 N2 O3

RESIDUE   7J4     30
CONECT      O01    1 C02
CONECT      C02    3 O01  C22  OXT
CONECT      C22    4 C02  C23  N32  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    3 C23  N25  O31
CONECT      N25    3 C24  O26  H21
CONECT      O26    2 N25  C27
CONECT      C27    4 O26  C28  C29  C30
CONECT      C28    4 C27  H22  H23  H24
CONECT      C29    4 C27  H25  H26  H27
CONECT      C30    4 C27  H28  H29  H30
CONECT      O31    1 C24
CONECT      N32    3 C22  H31  H2
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N25
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 N32
CONECT      OXT    2 C02  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N32
END   
HET    7J4             30
HETNAM     7J4 N-tert-butoxy-L-asparagine
FORMUL      7J4    C8 H16 N2 O4

RESIDUE   7J5     64
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CAB    4 CBE HAB1 HAB2 HAB3
CONECT      CAF    3 NAU  CBA  HAF
CONECT      CAG    3 CAH  NAV  HAG
CONECT      CAH    3 CAG  CBC  HAH
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAI  CBB  HAK
CONECT      CAL    3 CAJ  CBB  HAL
CONECT      CAM    3 CBC  CBD  HAM
CONECT      CAN    4 CAA  OAW HAN1 HAN2
CONECT      CAO    4 CAP  OAX HAO1 HAO2
CONECT      CAP    4 CAO  CBE HAP1 HAP2
CONECT      CAQ    4 CAR  CBE HAQ1 HAQ2
CONECT      CAR    4 CAQ  NBF HAR1 HAR2
CONECT      CAS    4 CAT  NBF HAS1 HAS2
CONECT      CAT    4 CAS  NBG HAT1 HAT2
CONECT      CAY    3 NAC  OAD  CBD
CONECT      CAZ    3 OAE  NBF  NBG
CONECT      NAC    3 CAY HAC1 HAC2
CONECT      NAU    2 CAF  OAW
CONECT      NAV    2 CAG  CBD
CONECT      OAD    1 CAY
CONECT      OAE    1 CAZ
CONECT      OAW    2 CAN  NAU
CONECT      OAX    2 CAO  CBB
CONECT      CBA    3 CAF  CAI  CAJ
CONECT      CBB    3 CAK  CAL  OAX
CONECT      CBC    3 CAH  CAM  NBG
CONECT      CBD    3 CAM  CAY  NAV
CONECT      CBE    4 CAB  CAP  CAQ  HBE
CONECT      NBF    3 CAR  CAS  CAZ
CONECT      NBG    3 CAT  CAZ  CBC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBE    1 CBE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
END   
HET    7J5             64
HETNAM     7J5 4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methy
HETNAM   2 7J5 l-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-
HETNAM   3 7J5 carboxamide
FORMUL      7J5    C24 H31 N5 O4

RESIDUE   7J6     74
CONECT      C1     4 C2   H38  H39  H37
CONECT      C2     4 C1   C3   N28  H40
CONECT      C3     4 C2   N4   H42  H41
CONECT      N4     3 C3   C5   C26
CONECT      C5     4 N4   C6   H44  H43
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H47  H48  H49
CONECT      C12    4 C10  H52  H50  H51
CONECT      C13    3 C10  C25  N14
CONECT      C15    3 C16  N14  H53
CONECT      C16    3 C15  C24  C17
CONECT      C19    3 C18  C20  H56
CONECT      C21    3 C22  C20  H58
CONECT      C22    3 C21  C23  H59
CONECT      C23    3 C22  C18  H60
CONECT      C24    3 C16  C25  H61
CONECT      C25    3 C13  C24  N8
CONECT      C26    4 N4   C27  C29  H62
CONECT      C27    4 C26  N28  H63  H64
CONECT      O30    1 C29
CONECT      C35    4 C36  O34  H72  H71
CONECT      C36    4 C35  N31  H74  H73
CONECT      O7     1 C6
CONECT      N8     3 C6   C25  C9
CONECT      C9     4 C10  N8   H46  H45
CONECT      N14    2 C13  C15
CONECT      C17    4 C16  C18  H55  H54
CONECT      C18    3 C19  C23  C17
CONECT      C20    3 C19  C21  H57
CONECT      N28    4 C2   C27  H66  H65
CONECT      C29    3 C26  O30  N31
CONECT      N31    3 C36  C29  C32
CONECT      C32    4 N31  C33  H68  H67
CONECT      C33    4 C32  O34  H69  H70
CONECT      O34    2 C35  C33
CONECT      H38    1 C1
CONECT      H39    1 C1
CONECT      H37    1 C1
CONECT      H40    1 C2
CONECT      H42    1 C3
CONECT      H41    1 C3
CONECT      H44    1 C5
CONECT      H43    1 C5
CONECT      H47    1 C11
CONECT      H48    1 C11
CONECT      H49    1 C11
CONECT      H52    1 C12
CONECT      H50    1 C12
CONECT      H51    1 C12
CONECT      H53    1 C15
CONECT      H56    1 C19
CONECT      H58    1 C21
CONECT      H59    1 C22
CONECT      H60    1 C23
CONECT      H61    1 C24
CONECT      H62    1 C26
CONECT      H63    1 C27
CONECT      H64    1 C27
CONECT      H72    1 C35
CONECT      H71    1 C35
CONECT      H74    1 C36
CONECT      H73    1 C36
CONECT      H46    1 C9
CONECT      H45    1 C9
CONECT      H55    1 C17
CONECT      H54    1 C17
CONECT      H57    1 C20
CONECT      H66    1 N28
CONECT      H68    1 C32
CONECT      H67    1 C32
CONECT      H69    1 C33
CONECT      H70    1 C33
CONECT      H65    1 N28
END   
HET    7J6             74
HETNAM     7J6 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]py
HETNAM   2 7J6 ridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylc
HETNAM   3 7J6 arbonyl-piperazin-4-ium-1-yl]ethanone
FORMUL      7J6    C28 H38 N5 O3 1+

RESIDUE   7J8    106
CONECT      O15    1 C39
CONECT      C39    3 O15  O14  C38
CONECT      O14    2 C39  H45
CONECT      C38    4 C39  C37  H43  H44
CONECT      C37    4 C38  C5   H42  H41
CONECT      C5     3 C37  C2   C6
CONECT      C2     3 C5   C3   C1
CONECT      C3     4 C2   C4   H8   H7
CONECT      C4     3 C3   O1   O
CONECT      O1     1 C4
CONECT      O      2 C4   H9
CONECT      C6     3 C5   N3   C7
CONECT      N3     3 C6   C1   H3
CONECT      C1     3 C2   N3   C
CONECT      C      4 C1   H6   H5   H4
CONECT      C7     4 C6   C8   H11  H10
CONECT      C8     3 C7   N2   C9
CONECT      N2     3 C8   C13  H2
CONECT      C13    3 N2   C12  C14
CONECT      C12    3 C13  C34  C9
CONECT      C34    4 C12  C35  H36  H37
CONECT      C35    4 C34  C36  H38  H39
CONECT      C36    3 C35  O13  O12
CONECT      O13    1 C36
CONECT      O12    2 C36  H40
CONECT      C9     3 C8   C12  C10
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    3 C10  O3   O2
CONECT      O3     1 C11
CONECT      O2     2 C11  H14
CONECT      C14    4 C13  C15  H16  H15
CONECT      C15    3 C14  N1   C16
CONECT      N1     3 C15  C20  H1
CONECT      C20    3 N1   C19  C21
CONECT      C19    3 C20  C31  C16
CONECT      C31    4 C19  C32  H31  H32
CONECT      C32    4 C31  C33  H34  H33
CONECT      C33    3 C32  O11  O10
CONECT      O11    1 C33
CONECT      O10    2 C33  H35
CONECT      C16    3 C15  C19  C17
CONECT      C17    4 C16  C18  H18  H17
CONECT      C18    3 C17  O5   O4
CONECT      O5     1 C18
CONECT      O4     2 C18  H19
CONECT      C21    4 C20  C22  H21  H20
CONECT      C22    3 C21  N    C23
CONECT      N      3 C22  C27  H
CONECT      C27    3 N    C26  H25
CONECT      C26    3 C27  C28  C23
CONECT      C28    4 C26  C29  H27  H26
CONECT      C29    4 C28  C30  H29  H28
CONECT      C30    3 C29  O9   O8
CONECT      O9     1 C30
CONECT      O8     2 C30  H30
CONECT      C23    3 C22  C26  C24
CONECT      C24    4 C23  C25  H23  H22
CONECT      C25    3 C24  O7   O6
CONECT      O7     1 C25
CONECT      O6     2 C25  H24
CONECT      H45    1 O14
CONECT      H43    1 C38
CONECT      H44    1 C38
CONECT      H42    1 C37
CONECT      H41    1 C37
CONECT      H8     1 C3
CONECT      H7     1 C3
CONECT      H9     1 O
CONECT      H3     1 N3
CONECT      H6     1 C
CONECT      H5     1 C
CONECT      H4     1 C
CONECT      H11    1 C7
CONECT      H10    1 C7
CONECT      H2     1 N2
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 O12
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 O2
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H1     1 N1
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H34    1 C32
CONECT      H33    1 C32
CONECT      H35    1 O10
CONECT      H18    1 C17
CONECT      H17    1 C17
CONECT      H19    1 O4
CONECT      H21    1 C21
CONECT      H20    1 C21
CONECT      H      1 N
CONECT      H25    1 C27
CONECT      H27    1 C28
CONECT      H26    1 C28
CONECT      H29    1 C29
CONECT      H28    1 C29
CONECT      H30    1 O8
CONECT      H23    1 C24
CONECT      H22    1 C24
CONECT      H24    1 O6
END   
HET    7J8            106
HETNAM     7J8 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl
HETNAM   2 7J8 )-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoet
HETNAM   3 7J8 hyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-
HETNAM   4 7J8 yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]
HETNAM   5 7J8 methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]met
HETNAM   6 7J8 hyl]-1~{H}-pyrrol-3-yl]propanoic acid
FORMUL      7J8    C40 H46 N4 O16

RESIDUE   7J9     69
CONECT      C01    3 C02  C05  C07
CONECT      C02    4 C01  C03  O01  H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C06  S01  H5
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O01  H7
CONECT      O01    2 C02  C06
CONECT      C07    3 C01  C09  C13
CONECT      C08    3 C05  C14  C18
CONECT      C09    3 C07  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  O02
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C07  C12  H11
CONECT      C14    3 C08  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  O03
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C08  C17  H15
CONECT      O02    2 C11  H16
CONECT      O03    2 C16  C7
CONECT      S01    4 C04  O07  O08  O04
CONECT      O07    1 S01
CONECT      O08    2 S01  C1
CONECT      O04    1 S01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O02
CONECT      C1     3 O08  C2   C6
CONECT      C2     3 C1   C3   H17
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C3   C5   BR1
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C1   C5   H20
CONECT      BR1    1 C4
CONECT      C7     4 O03  C8   H21  H22
CONECT      C8     4 C7   C9   H23  H24
CONECT      C9     4 C8   C19  H25  H26
CONECT      C19    4 C9   C20  H27  H28
CONECT      C20    4 C19  C21  H29  H30
CONECT      C21    3 C20  O1   O2
CONECT      O1     1 C21
CONECT      O2     2 C21  H31
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 O2
END   
HET    7J9             69
HETNAM     7J9 6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydr
HETNAM   2 7J9 oxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}he
HETNAM   3 7J9 xanoic acid
FORMUL      7J9    C30 H29 Br1 O8 S1

RESIDUE   7JA     52
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   C13  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      C01    4 C02  H01 H01A  H26
CONECT      C02    4 C01  C03  H02  H27
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  C07  C11  H06
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C07  C10  H09 H09A
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 C06  C10  C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 N    C12  O14
CONECT      O14    1 C13
CONECT      CD1    4 CG1  HD1 HD1A  H28
CONECT      CG1    4 CB   CD1  HG1  H29
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HOXT    1 OXT
CONECT      H26    1 C01
CONECT      H27    1 C02
CONECT      H28    1 CD1
CONECT      H29    1 CG1
END   
HET    7JA             52
HETNAM     7JA N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac
HETNAM   2 7JA etyl)-L-isoleucine
FORMUL      7JA    C18 H29 N1 O4

RESIDUE   7JB     41
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   N5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C9     3 C10  C14  S6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C23
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H9
CONECT      C15    3 C13  O16  C17
CONECT      C19    3 C20  C18  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C17  C23
CONECT      C4     4 C2   H13  H14  H15
CONECT      N5     3 C2   S6   H16
CONECT      S6     4 C9   N5   O7   O8
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      O16    1 C15
CONECT      C17    3 C15  C22  C18
CONECT      C18    3 C19  C17  H17
CONECT      C23    3 C12  C22  O24
CONECT      O24    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 N5
CONECT      H17    1 C18
END   
HET    7JB             41
HETNAM     7JB ~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-
HETNAM   2 7JB sulfonamide
FORMUL      7JB    C18 H17 N1 O4 S1

RESIDUE   7JC     48
CONECT      C1     3 N    S    C
CONECT      C2     3 C3   N    H3
CONECT      C3     3 C2   C4   S
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C6   N2
CONECT      C12    3 N2   O1   N1
CONECT      C13    4 N2   H9   H11  H10
CONECT      C14    4 C15  C16  N3   C17
CONECT      C15    4 C14  C16  H14  H13
CONECT      C16    4 C14  C15  H16  H15
CONECT      O3     1 S1
CONECT      S1     4 C8   O3   O2   N3
CONECT      O2     1 S1
CONECT      N3     3 C14  S1   H12
CONECT      C17    4 C14  H19  H18  H17
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   O    N1
CONECT      O      1 C5
CONECT      N2     3 C11  C12  C13
CONECT      O1     1 C12
CONECT      N1     3 C12  C5   C4
CONECT      C4     4 C3   N1   H5   H4
CONECT      N      2 C1   C2
CONECT      S      2 C1   C3
CONECT      C      4 C1   H1   H2   H
CONECT      H3     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H11    1 C13
CONECT      H10    1 C13
CONECT      H14    1 C15
CONECT      H13    1 C15
CONECT      H16    1 C16
CONECT      H15    1 C16
CONECT      H12    1 N3
CONECT      H19    1 C17
CONECT      H18    1 C17
CONECT      H17    1 C17
CONECT      H5     1 C4
CONECT      H4     1 C4
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
END   
HET    7JC             48
HETNAM     7JC 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-th
HETNAM   2 7JC iazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-
HETNAM   3 7JC sulfonamide
FORMUL      7JC    C18 H20 N4 O4 S2

RESIDUE   7JD     28
CONECT      C4     3 C3   O12  C14
CONECT      C5     3 C6   C10  C2
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   F11
CONECT      C10    3 C5   C9   H3
CONECT      C13    3 C1   C14  C18
CONECT      C1     3 C13  C2   H4
CONECT      C2     3 C5   C1   C3
CONECT      C3     3 C4   C2   H5
CONECT      C9     3 C8   C10  H6
CONECT      F11    1 C8
CONECT      O12    2 C4   H7
CONECT      C14    3 C4   C13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  H8
CONECT      N17    3 C16  C18  H9
CONECT      C18    3 C13  N17  O19
CONECT      O19    1 C18
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C9
CONECT      H7     1 O12
CONECT      H8     1 C16
CONECT      H9     1 N17
END   
HET    7JD             28
HETSYN     7JD 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
HETNAM     7JD 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
FORMUL      7JD    C14 H9 F1 N2 O2

RESIDUE   7JE     61
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C1   N19  H3   H4
CONECT      C8     4 C5   O9   C12  H5
CONECT      C10    3 C11  C14  H6
CONECT      C13    3 C15  C12  H7
CONECT      C15    3 C13  C14  C16
CONECT      C20    3 C28  C23  H8
CONECT      C21    3 C22  C25  C27
CONECT      C22    3 C21  C23  H9
CONECT      C24    3 C23  C31  C35
CONECT      C28    3 C20  C27  O29
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      O9     2 C8   H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C8   C13  C11
CONECT      C14    3 C10  C15  N18
CONECT      C16    3 C15  N17  H14
CONECT      N17    2 C16  N18
CONECT      N18    3 C14  N17  C37
CONECT      N19    3 C7   C25  H15
CONECT      C23    3 C20  C22  C24
CONECT      C25    3 C21  N19  O26
CONECT      O26    1 C25
CONECT      C27    3 C21  C28  O30
CONECT      O29    2 C28  H16
CONECT      O30    2 C27  H17
CONECT      C31    3 C24  C32  H18
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  F36
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 C24  C34  H21
CONECT      F36    1 C33
CONECT      C37    4 N18  H22  H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 O9
CONECT      H13    1 C11
CONECT      H14    1 C16
CONECT      H15    1 N19
CONECT      H16    1 O29
CONECT      H17    1 O30
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C37
END   
HET    7JE             61
HETSYN     7JE 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-meth
HETSYN   2 7JE ylindazol-5-yl)methyl]phenyl]methyl]benzamide
HETNAM     7JE 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-
HETNAM   2 7JE yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)ben
HETNAM   3 7JE zamide
FORMUL      7JE    C29 H24 F1 N3 O4

RESIDUE   7JF     38
CONECT      C10    3 C09  C11  F13
CONECT      C15    3 C04  C16  N20
CONECT      C17    3 C16  N18  O21
CONECT      C22    3 C14  C23  H1
CONECT      C24    3 C23  C25  F27
CONECT      C26    3 C14  C25  H2
CONECT      C01    3 C02  C04  F06
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  C07  C16
CONECT      C04    3 C15  C01  O05
CONECT      O05    2 C04  H3
CONECT      F06    1 C01
CONECT      C07    3 C03  C08  C12
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C10  C08  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C07  C11  H7
CONECT      F13    1 C10
CONECT      C14    3 C22  C26  C02
CONECT      C16    3 C15  C17  C03
CONECT      N18    3 C17  C19  H8
CONECT      C19    3 N18  N20  H9
CONECT      N20    2 C15  C19
CONECT      O21    1 C17
CONECT      C23    3 C22  C24  H10
CONECT      C25    3 C24  C26  H11
CONECT      F27    1 C24
CONECT      H1     1 C22
CONECT      H2     1 C26
CONECT      H3     1 O05
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 N18
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C25
END   
HET    7JF             38
HETSYN     7JF 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazoli
HETSYN   2 7JF n-4-one
HETNAM     7JF 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-qu
HETNAM   2 7JF inazolin-4-one
FORMUL      7JF    C20 H11 F3 N2 O2

RESIDUE   7JG     38
CONECT      C4     3 C7   C8   C2
CONECT      C5     3 C7   C3   H1
CONECT      C7     3 C4   C5   C13
CONECT      C8     3 C4   C21  C25
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C7   C9   C12
CONECT      C15    3 C11  C12  H3
CONECT      C17    3 N16  N18  H4
CONECT      C21    3 C8   C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C23  C25  H7
CONECT      C1     3 C2   C3   N16
CONECT      C2     3 C4   C1   C19
CONECT      C3     3 C5   C1   O6
CONECT      O6     2 C3   H8
CONECT      C9     3 C10  C13  H9
CONECT      C11    3 C10  C15  F14
CONECT      C12    3 C13  C15  H10
CONECT      F14    1 C11
CONECT      N16    2 C17  C1
CONECT      N18    3 C17  C19  H11
CONECT      C19    3 C2   N18  O20
CONECT      O20    1 C19
CONECT      C23    3 C22  C24  F26
CONECT      C25    3 C8   C24  H12
CONECT      F26    1 C23
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 O6
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 N18
CONECT      H12    1 C25
END   
HET    7JG             38
HETSYN     7JG 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
HETNAM     7JG 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-o
HETNAM   2 7JG ne
FORMUL      7JG    C20 H12 F2 N2 O2

RESIDUE   7JH     30
CONECT      C4     3 C5   C3   C12
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   O19
CONECT      C8     3 N7   N9   H2
CONECT      C10    3 C2   N9   O11
CONECT      C17    4 C14  H3   H4   H5
CONECT      C1     3 C6   C2   N7
CONECT      C2     3 C10  C1   C3
CONECT      C3     3 C4   C2   H6
CONECT      N7     2 C8   C1
CONECT      N9     3 C8   C10  H7
CONECT      O11    1 C10
CONECT      C12    3 C4   S13  C14
CONECT      S13    2 C12  C16
CONECT      C14    3 C17  C12  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 S13  N15  C18
CONECT      C18    4 C16  H8   H9   H10
CONECT      O19    2 C6   H11
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C3
CONECT      H7     1 N9
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 O19
END   
HET    7JH             30
HETSYN     7JH 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazol
HETSYN   2 7JH in-4-one
HETNAM     7JH 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quin
HETNAM   2 7JH azolin-4-one
FORMUL      7JH    C13 H11 N3 O2 S1

RESIDUE   7JI     40
CONECT      S1     2 C18  C17
CONECT      C2     3 C3   C9   C1
CONECT      C3     3 C2   N1   N2
CONECT      C4     3 C5   N1   O2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   O1   N2
CONECT      C9     3 C2   C8   H6
CONECT      C10    3 C5   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  CL1
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  CL2
CONECT      CL3    1 C18
CONECT      C18    3 S1   CL3  N3
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C17  H12
CONECT      C17    3 S1   C19  C16
CONECT      C16    4 C17  N1   H10  H11
CONECT      N1     3 C3   C4   C16
CONECT      O2     1 C4
CONECT      C15    3 C10  C14  H9
CONECT      CL2    1 C14
CONECT      CL1    1 C12
CONECT      O1     1 C6
CONECT      N2     3 C3   C6   C7
CONECT      C7     3 N2   C8   H4
CONECT      C8     3 C9   C7   H5
CONECT      C1     4 C2   H1   H3   H2
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H12    1 C19
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H9     1 C15
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C1
END   
HET    7JI             40
HETNAM     7JI 3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazo
HETNAM   2 7JI l-5-yl)methyl]-9-methyl-pyrido[1,2-a]pyrimidine-2,4-dio
HETNAM   3 7JI ne
FORMUL      7JI    C19 H12 Cl3 N3 O2 S1

RESIDUE   7JJ     28
CONECT      C4     3 C7   C2   CL8
CONECT      C5     3 C7   C3   H1
CONECT      C7     3 C4   C5   C13
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C7   C9   C12
CONECT      C15    3 C11  C12  H3
CONECT      C17    3 N16  N18  H4
CONECT      C1     3 C2   C3   N16
CONECT      C2     3 C4   C1   C19
CONECT      C3     3 C5   C1   O6
CONECT      O6     2 C3   H5
CONECT      CL8    1 C4
CONECT      C9     3 C10  C13  H6
CONECT      C11    3 C10  C15  F14
CONECT      C12    3 C13  C15  H7
CONECT      F14    1 C11
CONECT      N16    2 C17  C1
CONECT      N18    3 C17  C19  H8
CONECT      C19    3 C2   N18  O20
CONECT      O20    1 C19
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 O6
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 N18
END   
HET    7JJ             28
HETSYN     7JJ 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-o
HETSYN   2 7JJ ne
HETNAM     7JJ 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazo
HETNAM   2 7JJ lin-4-one
FORMUL      7JJ    C14 H8 Cl1 F1 N2 O2

RESIDUE   7JK     47
CONECT      C4     3 C1   O7   N21
CONECT      C5     3 C6   C8   C2
CONECT      C6     3 C5   S3   C9
CONECT      C8     4 C5   H1   H2   H3
CONECT      C13    3 O11  C12  C16
CONECT      C15    3 C14  C16  C19
CONECT      C22    4 N21  C23  H4   H5
CONECT      C26    4 N21  C25  H6   H7
CONECT      C1     3 C4   C2   S3
CONECT      C2     3 C5   C1   H8
CONECT      S3     2 C6   C1
CONECT      O7     1 C4
CONECT      C9     3 C6   C12  C14
CONECT      N10    3 C18  C19  H9
CONECT      O11    2 C13  H10
CONECT      C12    3 C13  C9   H11
CONECT      C14    3 C15  C9   H12
CONECT      C16    3 C13  C15  N17
CONECT      N17    2 C16  C18
CONECT      C18    3 N10  N17  H13
CONECT      C19    3 C15  N10  O20
CONECT      O20    1 C19
CONECT      N21    3 C4   C22  C26
CONECT      C23    4 C22  N24  H14  H15
CONECT      N24    3 C23  C25  C27
CONECT      C25    4 C26  N24  H17  H18
CONECT      C27    4 N24  H19  H20  H21
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C2
CONECT      H9     1 N10
CONECT      H10    1 O11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
END   
HET    7JK             47
HETSYN     7JK 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)
HETSYN   2 7JK thiophen-2-yl]-3H-quinazolin-4-one
HETNAM     7JK 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen
HETNAM   2 7JK -2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one
FORMUL      7JK    C19 H20 N4 O3 S1

RESIDUE   7JL     18
CONECT      C4     3 C8   C3   O6
CONECT      C7     3 C8   C1   C12
CONECT      C8     3 C4   C7   N9
CONECT      C10    3 N9   N11  H1
CONECT      C1     3 C7   C2   H2
CONECT      C2     3 C1   C3   BR5
CONECT      C3     3 C4   C2   H3
CONECT      BR5    1 C2
CONECT      O6     2 C4   H4
CONECT      N9     2 C8   C10
CONECT      N11    3 C10  C12  H5
CONECT      C12    3 C7   N11  O13
CONECT      O13    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 O6
CONECT      H5     1 N11
END   
HET    7JL             18
HETSYN     7JL 6-bromo-8-hydroxy-3H-quinazolin-4-one
HETNAM     7JL 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one
FORMUL      7JL    C8 H5 Br1 N2 O2

RESIDUE   7JM     30
CONECT      C4     3 C7   C3   O5
CONECT      C6     3 C7   C1   C11
CONECT      C7     3 C4   C6   N8
CONECT      C13    3 C2   C14  C18
CONECT      C15    3 C14  C16  H1
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C13  C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O5     2 C4   H4
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C9   C11  H6
CONECT      C11    3 C6   N10  O12
CONECT      O12    1 C11
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C15  N17  H8
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  C19
CONECT      C19    4 C18  H9   H10  H11
CONECT      H1     1 C15
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 O5
CONECT      H5     1 C9
CONECT      H6     1 N10
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
END   
HET    7JM             30
HETSYN     7JM 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one
HETNAM     7JM 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-
HETNAM   2 7JM one
FORMUL      7JM    C14 H11 N3 O2

RESIDUE   7JN     66
CONECT      N1     3 C7   C3   C2
CONECT      C4     3 N5   C2   C16
CONECT      C6     3 C13  C15  C14
CONECT      C7     3 N1   N5   H1
CONECT      C10    4 C9   O8   C19  H2
CONECT      C13    3 C6   C21  O32
CONECT      C15    3 C6   O28  N24
CONECT      C20    3 C27  C23  C14
CONECT      C21    3 C13  C23  O33
CONECT      C26    4 N24  C12  H3   H4
CONECT      F38    1 C35
CONECT      C35    3 F38  C37  C36
CONECT      C37    3 C35  C30  H5
CONECT      C30    3 C37  C27  H6
CONECT      C36    3 C35  C31  H7
CONECT      C31    3 C36  C27  H8
CONECT      C27    3 C20  C30  C31
CONECT      C23    3 C20  C21  H9
CONECT      O33    2 C21  H10
CONECT      O32    2 C13  H11
CONECT      C14    3 C6   C20  H12
CONECT      O28    1 C15
CONECT      N24    3 C15  C26  H13
CONECT      C12    4 C26  C11  C9   H14
CONECT      C11    4 C12  C9   H15  H16
CONECT      C9     4 C10  C12  C11  H17
CONECT      O8     2 C10  C3
CONECT      C19    4 C10  C18  H18  H19
CONECT      C18    4 C19  O34  C3   H20
CONECT      O34    2 C18  H21
CONECT      C3     4 N1   O8   C18  H22
CONECT      N5     2 C4   C7
CONECT      C2     3 N1   C4   N17
CONECT      N17    2 C2   C25
CONECT      C25    3 N17  N22  H23
CONECT      N22    2 C25  C16
CONECT      C16    3 C4   N22  N29
CONECT      N29    3 C16  C39  H24
CONECT      C39    4 N29  H25  H26  H27
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C37
CONECT      H6     1 C30
CONECT      H7     1 C36
CONECT      H8     1 C31
CONECT      H9     1 C23
CONECT      H10    1 O33
CONECT      H11    1 O32
CONECT      H12    1 C14
CONECT      H13    1 N24
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C18
CONECT      H21    1 O34
CONECT      H22    1 C3
CONECT      H23    1 C25
CONECT      H24    1 N29
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C39
END   
HET    7JN             66
HETNAM     7JN 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hyd
HETNAM   2 7JN roxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclo
HETNAM   3 7JN propyl]methyl}[1,1'-biphenyl]-3-carboxamide
FORMUL      7JN    C27 H27 F1 N6 O5

RESIDUE   7JO     63
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C9   C11  O17
CONECT      C20    3 N19  C23  N24
CONECT      C21    4 C26  N19  O25  H4
CONECT      C22    3 N19  N27  H5
CONECT      C26    4 C21  C31  O32  H6
CONECT      C28    3 C23  N33  N34
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   F13
CONECT      C3     3 C4   C2   H8
CONECT      C9     3 C8   C10  O18
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C7   C11  H9
CONECT      F13    1 C2
CONECT      C14    3 C11  N15  O16
CONECT      N15    3 C14  C37  H10
CONECT      O16    1 C14
CONECT      O17    2 C10  H11
CONECT      O18    2 C9   H12
CONECT      N19    3 C20  C21  C22
CONECT      C23    3 C20  C28  N27
CONECT      N24    2 C20  C29
CONECT      O25    2 C21  C30
CONECT      N27    2 C22  C23
CONECT      C29    3 N24  N33  H13
CONECT      C30    4 O25  C31  C35  H14
CONECT      C31    4 C26  C30  O36  H15
CONECT      O32    2 C26  H16
CONECT      N33    2 C28  C29
CONECT      N34    3 C28  H17  H18
CONECT      C35    4 C30  C37  H19  H20
CONECT      O36    2 C31  H21
CONECT      C37    4 N15  C35  C38  H22
CONECT      C38    4 C37  H23  H24  H25
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C12
CONECT      H10    1 N15
CONECT      H11    1 O17
CONECT      H12    1 O18
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 O32
CONECT      H17    1 N34
CONECT      H18    1 N34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 O36
CONECT      H22    1 C37
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C38
END   
HET    7JO             63
HETNAM     7JO N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy
HETNAM   2 7JO oxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydro
HETNAM   3 7JO xybenzamide
FORMUL      7JO    C25 H25 F1 N6 O6

RESIDUE   7JP     56
CONECT      C4     3 C7   C3   O5
CONECT      C6     3 C7   C1   C11
CONECT      C7     3 C4   C6   N8
CONECT      C13    4 N10  C14  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C16  N18  H5   H6
CONECT      C20    3 C22  C19  H7
CONECT      C21    3 C22  C26  N18
CONECT      C22    3 C20  C21  C23
CONECT      C26    3 C21  C25  H8
CONECT      C28    3 C27  C29  H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   C27
CONECT      C3     3 C4   C2   H11
CONECT      O5     2 C4   H12
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  H13
CONECT      N10    3 C13  C9   C11
CONECT      C11    3 C6   N10  O12
CONECT      O12    1 C11
CONECT      C14    4 C13  C15  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      N18    3 C17  C21  C19
CONECT      C19    3 C20  N18  H18
CONECT      C23    3 C22  N24  H19
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H20
CONECT      C27    3 C28  C2   C32
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C29  C31  F33
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C27  C31  H23
CONECT      F33    1 C30
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 O5
CONECT      H13    1 C9
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C32
END   
HET    7JP             56
HETSYN     7JP 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin
HETSYN   2 7JP -1-ylpentyl)quinazolin-4-one
HETNAM     7JP 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridi
HETNAM   2 7JP n-1-ylpentyl)quinazolin-4-one
FORMUL      7JP    C26 H23 F1 N4 O2

RESIDUE   7JQ     27
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C10  N6
CONECT      C7     3 C4   C8   H1
CONECT      C8     3 C7   C9   C12
CONECT      C10    3 C5   C9   O11
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  F18
CONECT      C17    3 C12  C16  H3
CONECT      C1     3 N2   N6   H4
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   H5
CONECT      N6     2 C5   C1
CONECT      C9     3 C8   C10  H6
CONECT      O11    2 C10  H7
CONECT      C12    3 C8   C13  C17
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C15  C17  H9
CONECT      F18    1 C15
CONECT      H1     1 C7
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C9
CONECT      H7     1 O11
CONECT      H8     1 C14
CONECT      H9     1 C16
END   
HET    7JQ             27
HETNAM     7JQ 6-(4-fluorophenyl)quinazolin-8-ol
FORMUL      7JQ    C14 H9 F1 N2 O1

RESIDUE   7JR     26
CONECT      N1     3 C6   C7   C2
CONECT      C4     3 C5   C3   H41
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   H61
CONECT      C7     4 N1   H71  H72  H73
CONECT      C10    3 C5   C15  C11
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C10  C14 H151
CONECT      C2     3 N1   C3   O8
CONECT      C3     3 C4   C2   O9
CONECT      O8     1 C2
CONECT      O9     2 C3   H91
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT      H91    1 O9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
END   
HET    7JR             26
HETSYN     7JR 3-hydroxy-1-methyl-5-phenylpyridin-2-one
HETNAM     7JR 1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one
FORMUL      7JR    C12 H11 N1 O2

RESIDUE   7JS     28
CONECT      C4     3 C1   C2   H1
CONECT      C5     3 C6   C16  C3
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C10  C9   C1
CONECT      C10    3 C7   C14  H3
CONECT      C13    3 C12  C9   H4
CONECT      C17    3 C18  N8   H5
CONECT      F15    1 C12
CONECT      C12    3 C13  F15  C14
CONECT      C9     3 C7   C13  H6
CONECT      C14    3 C10  C12  H7
CONECT      C1     3 C4   C6   C7
CONECT      C2     3 C4   O11  C3
CONECT      O11    2 C2   H8
CONECT      C16    3 C5   C18  H9
CONECT      C18    3 C17  C16  H10
CONECT      N8     2 C17  C3
CONECT      C3     3 C5   C2   N8
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C9
CONECT      H7     1 C14
CONECT      H8     1 O11
CONECT      H9     1 C16
CONECT      H10    1 C18
END   
HET    7JS             28
HETNAM     7JS 6-(4-fluorophenyl)quinolin-8-ol
FORMUL      7JS    C15 H10 F1 N1 O1

RESIDUE   7JT     50
CONECT      N1     3 O2   C3   H1
CONECT      O2     2 N1   H2
CONECT      C3     3 N1   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   H3   H4
CONECT      C6     4 C5   C7   C12  H5
CONECT      C7     4 C6   C17  H6   H7
CONECT      C12    3 C6   O13  N14
CONECT      O13    2 C12  N15
CONECT      N14    2 C12  C16
CONECT      N15    2 O13  C16
CONECT      C16    3 N14  N15  C2
CONECT      C17    4 C7   C18  C19  H8
CONECT      C18    4 C17  C21  H9   H14
CONECT      C19    4 C17  C20  H10  H11
CONECT      C20    4 C19  C21  H12  H15
CONECT      C21    4 C18  C20  H13  H16
CONECT      H1     1 N1
CONECT      H2     1 O2
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      C2     4 C16  H19  H20  C14
CONECT      H8     1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      C4     3 C8   C14  H21
CONECT      C8     3 C4   C9   O1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H27
CONECT      C11    3 C10  C14  H30
CONECT      C14    3 C2   C4   C11
CONECT      H21    1 C4
CONECT      H27    1 C10
CONECT      H30    1 C11
CONECT      O1     2 C8   C15
CONECT      O3     2 C9   C15
CONECT      C15    4 O1   O3   H22  H23
CONECT      H22    1 C15
CONECT      H23    1 C15
END   
HET    7JT             50
HETNAM     7JT (3R)-3-{3-[(2H-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadi
HETNAM   2 7JT azol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
FORMUL      7JT    C19 H23 N3 O5

RESIDUE   7JU     28
CONECT      F20    1 C1
CONECT      C1     3 F20  C6   C2
CONECT      C6     3 C1   O7   C5
CONECT      O7     2 C6   H1
CONECT      C5     3 C6   N12  C4
CONECT      N12    2 C5   C11
CONECT      C11    3 N12  N10  H2
CONECT      N10    3 C11  C9   H3
CONECT      C9     3 N10  O13  C4
CONECT      O13    1 C9
CONECT      C4     3 C5   C9   C3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   C8
CONECT      C8     3 C2   C18  C14
CONECT      C18    3 C8   C17  H5
CONECT      C17    3 C18  C16  H6
CONECT      C16    3 C17  F19  C15
CONECT      F19    1 C16
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C8   C15  H8
CONECT      H1     1 O7
CONECT      H2     1 C11
CONECT      H3     1 N10
CONECT      H4     1 C3
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C15
CONECT      H8     1 C14
END   
HET    7JU             28
HETSYN     7JU 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-o
HETSYN   2 7JU ne
HETNAM     7JU 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazo
HETNAM   2 7JU lin-4-one
FORMUL      7JU    C14 H8 F2 N2 O2

RESIDUE   7JV     35
CONECT      C11    3 N3   N10  H1
CONECT      C15    3 C16  C14  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  C1   H5
CONECT      C19    4 C14  O20  H6   H7
CONECT      C21    4 O20  H8   H9   H10
CONECT      C1     3 C18  C2   C14
CONECT      C2     3 C1   C5   C7
CONECT      N3     2 C11  C12
CONECT      O4     2 C6   H11
CONECT      C5     3 C2   C6   H12
CONECT      C6     3 O4   C5   C9
CONECT      C7     3 C2   C8   H13
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C6   C8   N10
CONECT      N10    3 C11  C9   H14
CONECT      C12    3 N3   C8   O13
CONECT      O13    1 C12
CONECT      C14    3 C15  C19  C1
CONECT      O20    2 C19  C21
CONECT      H1     1 C11
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 O4
CONECT      H12    1 C5
CONECT      H13    1 C7
CONECT      H14    1 N10
END   
HET    7JV             35
HETSYN     7JV 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-o
HETSYN   2 7JV ne
HETNAM     7JV 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin
HETNAM   2 7JV -4-one
FORMUL      7JV    C16 H14 N2 O3

RESIDUE   7JW     27
CONECT      C4     3 C5   C1   O12
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 N7   C9   H1
CONECT      C13    3 C11  C14  H2
CONECT      C15    3 C14  C16  F18
CONECT      C17    3 C11  C16  H3
CONECT      C1     3 C4   C2   H4
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C6   C2   H5
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   N10  H6
CONECT      N10    2 C5   C9
CONECT      C11    3 C13  C17  C2
CONECT      O12    2 C4   H7
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C15  C17  H9
CONECT      F18    1 C15
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C9
CONECT      H7     1 O12
CONECT      H8     1 C14
CONECT      H9     1 C16
END   
HET    7JW             27
HETNAM     7JW 7-(4-fluorophenyl)quinoxalin-5-ol
FORMUL      7JW    C14 H9 F1 N2 O1

RESIDUE   7JX     18
CONECT      C4     3 C5   C1   O12
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C5   C7   C3
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   CL3
CONECT      C1     3 C4   C2   H2
CONECT      C2     3 C1   C3   BR1
CONECT      C3     3 C6   C2   H3
CONECT      C9     3 C8   N10  H4
CONECT      N10    2 C5   C9
CONECT      BR1    1 C2
CONECT      O12    2 C4   H5
CONECT      CL3    1 C8
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 O12
END   
HET    7JX             18
HETNAM     7JX 6-bromanyl-3-chloranyl-quinolin-8-ol
FORMUL      7JX    C9 H5 Br1 Cl1 N1 O1

RESIDUE   7JY     72
CONECT      C01    3 C02  C05  C07
CONECT      C02    4 C01  C03  O01  H1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    4 C03  C06  S01  H4
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O01  H5
CONECT      O01    2 C02  C06
CONECT      C07    3 C01  C09  C13
CONECT      C08    3 C05  C14  C19
CONECT      C09    3 C07  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  O02
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C07  C12  H9
CONECT      C14    3 C08  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C18  O03
CONECT      C18    3 C16  C19  H12
CONECT      C19    3 C08  C18  H13
CONECT      O02    2 C11  H14
CONECT      O03    2 C16  C17
CONECT      C25    3 C26  C30  O04
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  CL1
CONECT      C28    3 C27  C29  H16
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C25  C29  H18
CONECT      CL1    1 C27
CONECT      S01    4 C04  O07  O08  O04
CONECT      O07    1 S01
CONECT      O08    1 S01
CONECT      O04    2 C25  S01
CONECT      C17    4 O03  C20  H22  H23
CONECT      C20    4 C17  C21  H24  H25
CONECT      C21    4 C20  C22  H26  H27
CONECT      C22    4 C21  C23  H28  H29
CONECT      C23    4 C22  H30  H31  C1
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 O02
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      C1     4 C23  C2   H32  H33
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   H34
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 O2
END   
HET    7JY             72
HETNAM     7JY 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hyd
HETNAM   2 7JY roxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}h
HETNAM   3 7JY eptanoic acid
FORMUL      7JY    C31 H31 Cl1 O8 S1

RESIDUE   7JZ     23
CONECT      F2A    1 C2
CONECT      C2     4 F2A  F2B  C1   C3
CONECT      F2B    1 C2
CONECT      C1     4 C2   O5   O1   H1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO1    1 O1
END   
HET    7JZ             23
HETSYN     7JZ 2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSYL-ENZYME INT
HETSYN   2 7JZ ERMEDIATE; 2-deoxy-2,2-difluoro-beta-D-lyxo-hexose; 2-d
HETSYN   3 7JZ eoxy-2,2-difluoro-D-lyxo-hexose; 2-deoxy-2,2-difluoro-l
HETSYN   4 7JZ yxo-hexose
HETNAM     7JZ 2-deoxy-2,2-difluoro-beta-D-lyxo-hexopyranose
FORMUL      7JZ    C6 H10 F2 O5

RESIDUE   7K0     59
CONECT      C1     3 C2   C8   C12
CONECT      C2     4 C1   O3   H1   H2
CONECT      C8     3 C1   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C1   C11  H7
CONECT      C20    4 C21  N19  C28  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  C24  C23  H11
CONECT      C24    4 C22  H12  H13  H14
CONECT      N26    3 C25  H15  H16
CONECT      C6     4 P13  N5   H18  H19
CONECT      P13    4 C6   O14  O15  N16
CONECT      O14    2 P13  H20
CONECT      O15    1 P13
CONECT      N16    3 P13  C17  H21
CONECT      C17    4 N16  C18  C25  H22
CONECT      C18    3 C17  N19  O27
CONECT      N19    3 C20  C18  H23
CONECT      C23    4 C22  H24  H25  H26
CONECT      O27    1 C18
CONECT      C28    3 C20  O29  O30
CONECT      O29    2 C28  H27
CONECT      O30    1 C28
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   N5   O7
CONECT      N5     3 C6   C4   H28
CONECT      O7     1 C4
CONECT      C25    4 N26  C17  H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 N26
CONECT      H16    1 N26
CONECT      H18    1 C6
CONECT      H19    1 C6
xxCONECT      H20    1 O14
CONECT      H21    1 N16
CONECT      H22    1 C17
CONECT      H23    1 N19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 O29
CONECT      H28    1 N5
CONECT      H29    1 C25
CONECT      H30    1 C25
END   
HET    7K0             59
HETNAM     7K0 (2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxy
HETNAM   2 7K0 carbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4
HETNAM   3 7K0 -methyl-pentanoic acid
FORMUL      7K0    C18 H29 N4 O7 P1

RESIDUE   7K1     72
CONECT      C1     3 C11  C5   C8
CONECT      C2     3 C3   C10  H1
CONECT      C3     3 C2   N4   H2
CONECT      C11    3 C1   C14  N7
CONECT      C12    3 C9   O13  N27
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C18  C26
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C14  C18  H5
CONECT      C20    3 C15  C21  C25
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C20  C24  H10
CONECT      C26    4 C17  H11  H12  H13
CONECT      C28    4 C29  N27  H14  H15
CONECT      C29    4 C28  O32  H16  H17
CONECT      C30    4 C31  O32  H18  H19
CONECT      N4     2 C3   C6
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 N4   C5   N7
CONECT      N7     3 C11  C6   H20
CONECT      C8     4 C1   C9   H21  H22
CONECT      C9     4 C12  C8   H23  H24
CONECT      C10    3 C2   C5   H25
CONECT      O13    1 C12
CONECT      N27    3 C12  C28  C31
CONECT      C31    4 C30  N27  C33  H26
CONECT      O32    2 C29  C30
CONECT      C33    3 C31  N40  N41
CONECT      C34    3 C35  C39  N40
CONECT      C35    3 C34  C36  N41
CONECT      C36    3 C35  C37  H27
CONECT      C37    3 C36  C38  H28
CONECT      C38    3 C37  C39  H29
CONECT      C39    3 C34  C38  H30
CONECT      N40    3 C33  C34  H31
CONECT      N41    2 C33  C35
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 N7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H26    1 C31
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 N40
END   
HET    7K1             72
HETNAM     7K1 1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3
HETNAM   2 7K1 -[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyri
HETNAM   3 7K1 din-3-yl]propan-1-one
FORMUL      7K1    C34 H31 N5 O2

RESIDUE   7K2     44
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  O6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   S1   H1
CONECT      S1     2 C1   C6A
CONECT      C6A    4 S1   C5A  H12  H13
CONECT      C5A    4 C6A  C1A  C4A  H14
CONECT      C1A    4 C5A  N    H15  H16
CONECT      N      3 C1A  C2A  H17
CONECT      C2A    4 N    C3A  H19  H20
CONECT      C3A    4 C2A  O3A  C4A  H21
CONECT      O3A    2 C3A  H22
CONECT      C4A    4 C5A  C3A  O4A  H23
CONECT      O4A    2 C4A  H24
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 C1
CONECT      H12    1 C6A
CONECT      H13    1 C6A
CONECT      H14    1 C5A
CONECT      H15    1 C1A
CONECT      H16    1 C1A
CONECT      H17    1 N
CONECT      H19    1 C2A
CONECT      H20    1 C2A
CONECT      H21    1 C3A
CONECT      H22    1 O3A
CONECT      H23    1 C4A
CONECT      H24    1 O4A
CONECT      O6     2 C6   HO6
CONECT      HO6    1 O6
END   
HET    7K2             44
HETSYN     7K2 (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})
HETSYN   2 7K2 -4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hyd
HETSYN   3 7K2 roxymethy  l)oxane-3,4,5-triol; isofagomine-thiol-alpha
HETSYN   4 7K2 -D-mannopyranoside; [(3S,4R,5R)-4,5-dihydroxypiperidin-
HETSYN   5 7K2 3-yl]methyl 1-thio-alpha-D-mannoside; [(3S,4R,5R)-4,5-d
HETSYN   6 7K2 ihydroxypiperidin-3-yl]methyl 1-thio-D-mannoside; [(3S,
HETSYN   7 7K2 4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-mannos
HETSYN   8 7K2 ide
HETNAM     7K2 [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-a
HETNAM   2 7K2 lpha-D-mannopyranoside
FORMUL      7K2    C12 H23 N1 O7 S1

RESIDUE   7K3     24
CONECT      C1     4 C2   O5   S1   H1
CONECT      C5     4 C6   C4   O5   H5
CONECT      C2     4 C1   O2   C3   H2
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      S1     2 C1   H12
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H12    1 S1
END   
HET    7K3             24
HETSYN     7K3 (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-sul
HETSYN   2 7K3 fanyl-oxane-3,4,5-triol; 1-thio-alpha-D-mannose; 1-thio
HETSYN   3 7K3 -D-mannose; 1-thio-mannose
HETNAM     7K3 1-thio-alpha-D-mannopyranose
FORMUL      7K3    C6 H12 O5 S1

RESIDUE   7K4     44
CONECT      C1     4 C2   H28  H26  H27
CONECT      C2     4 C1   C3   C19  C20
CONECT      C3     4 C2   N4   H29  H30
CONECT      N4     3 C3   C5   C17
CONECT      C5     4 N4   C6   H32  H31
CONECT      C6     4 C5   O7   H34  H33
CONECT      C8     3 C16  O7   C9
CONECT      C10    3 C11  C9   H36
CONECT      C11    3 C10  C13  F12
CONECT      C13    3 C11  C14  C16
CONECT      C14    2 C13  N15
CONECT      C16    3 C8   C13  H37
CONECT      C19    4 C2   C17  H38  H39
CONECT      C21    3 C22  C20  H40
CONECT      C22    3 C21  C23  H41
CONECT      C23    3 C22  C24  H42
CONECT      C24    3 C23  C25  H43
CONECT      C25    3 C24  C20  H44
CONECT      O7     2 C6   C8
CONECT      C9     3 C8   C10  H35
CONECT      F12    1 C11
CONECT      N15    1 C14
CONECT      C17    3 N4   C19  O18
CONECT      O18    1 C17
CONECT      C20    3 C2   C21  C25
CONECT      H28    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H32    1 C5
CONECT      H31    1 C5
CONECT      H34    1 C6
CONECT      H33    1 C6
CONECT      H36    1 C10
CONECT      H37    1 C16
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C21
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H35    1 C9
END   
HET    7K4             44
HETNAM     7K4 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-ph
HETNAM   2 7K4 enyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
FORMUL      7K4    C20 H19 F1 N2 O2

RESIDUE   7K6     72
CONECT      C01    3 C02  C18  C20
CONECT      C02    4 C01  C03  O08  H1
CONECT      C03    4 C02  C17  H2   H3
CONECT      C04    4 C05  O02  H4   H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    4 C08  C16  H14  H15
CONECT      C10    3 C11  C15  O03
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C14  BR1
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C10  C14  H19
CONECT      C16    3 C09  O04  O05
CONECT      O04    2 C16  H20
CONECT      O05    1 C16
CONECT      BR1    1 C13
CONECT      S01    4 O06  O07  C17  O03
CONECT      O06    1 S01
CONECT      O07    1 S01
CONECT      C17    4 C03  S01  C19  H21
CONECT      C18    3 C01  C19  C21
CONECT      C19    4 C17  C18  O08  H22
CONECT      O08    2 C02  C19
CONECT      C20    3 C01  C22  C26
CONECT      C21    3 C18  C27  C31
CONECT      C22    3 C20  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  O01
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C27    3 C21  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O02
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C21  C30  H30
CONECT      O03    2 C10  S01
CONECT      O01    2 C24  H31
CONECT      O02    2 C04  C29
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 O04
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 O01
END   
HET    7K6             72
HETNAM     7K6 7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydr
HETNAM   2 7K6 oxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}he
HETNAM   3 7K6 ptanoic acid
FORMUL      7K6    C31 H31 Br1 O8 S1

RESIDUE   7K7     41
CONECT      C2     4 N1   C1   H1   H2
CONECT      O1     1 S
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C9   C11  H4
CONECT      C4     4 C3   C5   N    H5
CONECT      C3     4 C4   N1   H6   H7
CONECT      C8     3 C9   C7   C12
CONECT      C7     3 C8   C6   C14
CONECT      C6     3 C7   S    C11
CONECT      C5     4 C4   H8   H9   H10
CONECT      S      4 O1   C6   O    N
CONECT      O      1 S
CONECT      N      3 C4   S    C
CONECT      N1     4 C2   C3   H11  H12
CONECT      C1     4 C2   C    H13  H14
CONECT      C      4 N    C1   H15  H16
CONECT      C11    3 C10  C6   H17
CONECT      C12    3 C8   N2   H18
CONECT      N2     2 C12  C13
CONECT      C13    3 N2   C14  H19
CONECT      C14    3 C7   C13  H20
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 N1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H12    1 N1
END   
HET    7K7             41
HETNAM     7K7 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]i
HETNAM   2 7K7 soquinoline
FORMUL      7K7    C15 H20 N3 O2 S1 1+

RESIDUE   7K8     37
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N4   C5
CONECT      N4     2 C4   O4
CONECT      O4     2 N4   H4
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   N1   H6   H1
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H11
CONECT      C2'    4 C1'  C3'  H22  H21
CONECT      C3'    4 C2'  O3'  C4'  H31
CONECT      O3'    2 C3'  H32
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H41
CONECT      C5'    4 C4'  O5'  H53  H54
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    2 P    H2
CONECT      OP2    1 P
CONECT      OP3    2 P    H5
CONECT      H3     1 N3
CONECT      H4     1 O4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H6     1 C6
CONECT      H1     1 C6
CONECT      H11    1 C1'
CONECT      H22    1 C2'
CONECT      H21    1 C2'
CONECT      H31    1 C3'
CONECT      H32    1 O3'
CONECT      H41    1 C4'
CONECT      H53    1 C5'
CONECT      H54    1 C5'
xxCONECT      H2     1 OP1
xxCONECT      H5     1 OP3
END   
HET    7K8             37
HETNAM     7K8 [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidan
HETNAM   2 7K8 ylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methy
HETNAM   3 7K8 l dihydrogen phosphate
FORMUL      7K8    C9 H16 N3 O8 P1

RESIDUE   7K9     96
CONECT      C29    4 C30  H1   N1   H2
CONECT      C30    4 C29  C31  H4   H3
CONECT      C31    4 C30  N32  H6   H9
CONECT      N32    3 C31  C33  H8
CONECT      C33    3 N32  O53  C40
CONECT      O53    1 C33
CONECT      C40    3 C33  C41  C45
CONECT      C41    3 C40  C42  H5
CONECT      C42    3 C41  C43  H7
CONECT      C43    3 C42  C44  H10
CONECT      C44    3 C43  O51  C45
CONECT      O51    2 C44  H11
CONECT      C45    3 C40  C44  O50
CONECT      O50    2 C45  H13
CONECT      H1     1 C29
CONECT      H4     1 C30
CONECT      H6     1 C31
CONECT      H8     1 N32
CONECT      H13    1 O50
CONECT      N1     3 C29  C2   C4
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 C2   C1   C18
CONECT      C4     4 N1   C5   H12  H14
CONECT      C5     4 C4   C6   H15  H16
CONECT      C6     4 C5   C7   H17  H18
CONECT      C7     4 C6   N2   H19  H20
CONECT      N2     3 C7   C9   C11
CONECT      C9     3 N2   C10  O2
CONECT      C10    3 C9   C24  C28
CONECT      C11    4 N2   C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  N3   H25  H26
CONECT      N3     3 C13  C15  H27
CONECT      C15    3 N3   C16  O3
CONECT      C16    3 C15  C19  C23
CONECT      C1     3 C3   C8   H28
CONECT      C8     3 C1   C14  H29
CONECT      C14    3 C8   C17  H30
CONECT      C17    3 C14  C18  O5
CONECT      C18    3 C3   C17  O4
CONECT      C19    3 C16  C20  H31
CONECT      C20    3 C19  C21  H32
CONECT      C21    3 C20  C22  H33
CONECT      C22    3 C21  C23  O7
CONECT      C23    3 C16  C22  O6
CONECT      O1     1 C2
CONECT      O3     1 C15
CONECT      O2     1 C9
CONECT      C24    3 C10  C25  H34
CONECT      C25    3 C24  C26  H35
CONECT      C26    3 C25  C27  H36
CONECT      C27    3 C26  C28  O9
CONECT      C28    3 C10  C27  O8
CONECT      O4     2 C18  H39
CONECT      O5     2 C17  H40
CONECT      O6     2 C23  H41
CONECT      O7     2 C22  H42
CONECT      H12    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 N3
CONECT      H28    1 C1
CONECT      H29    1 C8
CONECT      H30    1 C14
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 C24
CONECT      H35    1 C25
CONECT      H36    1 C26
CONECT      H39    1 O4
CONECT      H40    1 O5
CONECT      H41    1 O6
CONECT      H42    1 O7
CONECT      O8     2 C28  H38
CONECT      H38    1 O8
CONECT      O9     2 C27  H37
CONECT      H2     1 C29
CONECT      H3     1 C30
CONECT      H9     1 C31
CONECT      H5     1 C41
CONECT      H7     1 C42
CONECT      H10    1 C43
CONECT      H11    1 O51
CONECT      H37    1 O9
END   
HET    7K9             96
HETNAM     7K9 N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1
HETNAM   2 7K9 -carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
FORMUL      7K9    C38 H42 N4 O12

RESIDUE   7KA     44
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   C17
CONECT      N4     3 C3   C5   C11
CONECT      C5     3 N4   C6   O10
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 N1   C8   H3
CONECT      O10    1 C5
CONECT      C11    3 N4   C12  C16
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    4 C3   N19  C29  H9
CONECT      N19    3 C17  C20  H10
CONECT      C20    3 N19  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  H11
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  N28
CONECT      C25    3 C20  C24  C26
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT      N28    3 C24  H12  H13
CONECT      C29    4 C17  H14  H15  H16
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 N19
CONECT      H11    1 C22
CONECT      H12    1 N28
CONECT      H13    1 N28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
END   
HET    7KA             44
HETNAM     7KA 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrol
HETNAM   2 7KA o[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-ca
HETNAM   3 7KA rbonitrile
FORMUL      7KA    C19 H16 N8 O1

RESIDUE   7KB     40
CONECT      C2     3 C1   N    H1
CONECT      O1     1 S
CONECT      C9     3 C4   C8   H2
CONECT      C10    4 N1   C11  H3   H4
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C4   N    H5
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   S
CONECT      C5     3 C4   C6   C1
CONECT      S      4 O1   C6   O    N1
CONECT      O      1 S
CONECT      N1     3 C10  S    C14
CONECT      C14    4 N1   C13  H8   H9
CONECT      C13    4 C14  N2   H10  H11
CONECT      N2     3 C13  C12  H12
CONECT      C12    4 N2   C11  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C1     3 C2   C5   C
CONECT      C      4 C1   H18  H19  H20
CONECT      N      2 C2   C3
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N2
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    7KB             40
HETNAM     7KB 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
FORMUL      7KB    C15 H19 N3 O2 S1

RESIDUE   7KC     65
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C9   N3
CONECT      C8     3 C9   S7   H1
CONECT      C9     3 C2   C8   H2
CONECT      C11    4 C4   H3   H4   H5
CONECT      C12    3 C13  N16  N10
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C19  N15
CONECT      N18    3 C19  C20  C17
CONECT      C19    4 C14  N18  C34  C35
CONECT      C20    3 N18  N22  O21
CONECT      C24    4 N25  C23  H6   H7
CONECT      N25    3 C24  C27  C26
CONECT      C27    4 N25  H9   H10  H11
CONECT      C30    3 C31  C29  H12
CONECT      C31    3 C30  C32  H13
CONECT      C32    3 C31  C33  H14
CONECT      C33    3 C32  C28  H15
CONECT      C34    4 C19  H16  H17  H18
CONECT      C35    4 C19  H19  H20  H21
CONECT      C29    3 C30  C28  H22
CONECT      C28    3 C33  C29  C23
CONECT      C23    4 C24  C28  N22  H23
CONECT      C26    4 N25  H24  H25  H26
CONECT      N22    3 C20  C23  H27
CONECT      O21    1 C20
CONECT      C17    4 C13  N18  H28  H29
CONECT      N15    3 C14  N16  H30
CONECT      N16    2 C12  N15
CONECT      N10    3 C12  C6   H31
CONECT      C6     3 C1   N10  N5
CONECT      S7     2 C1   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 C11  N3   N5
CONECT      N5     2 C6   C4
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C29
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 N22
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 N15
CONECT      H31    1 N10
END   
HET    7KC             65
HETNAM     7KC PF-3758309
FORMUL      7KC    C25 H30 N8 O1 S1

RESIDUE   7KD     56
CONECT      C1     3 C2   C8   C6
CONECT      C2     3 C1   N3   N7
CONECT      C8     4 C1   F10  F11  F9
CONECT      C13    3 C14  C18  N12
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C19  C17
CONECT      C19    3 C16  N20  O21
CONECT      C22    4 N20  H3   H4   H5
CONECT      C24    3 N29  C23  C25
CONECT      N26    2 C27  C25
CONECT      C27    3 N26  C28  H6
CONECT      N29    2 C24  C28
CONECT      C32    4 N30  H7   H8   H9
CONECT      C33    4 S31  H10  H11  H12
CONECT      N20    3 C19  C22  H13
CONECT      O21    1 C19
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C13  C17  H15
CONECT      N12    3 C13  C4   H16
CONECT      C4     3 N12  N3   N5
CONECT      N3     2 C2   C4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H17
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      F9     1 C8
CONECT      N7     3 C2   C23  H18
CONECT      C23    4 C24  N7   H19  H20
CONECT      C28    3 C27  N29  H21
CONECT      C25    3 C24  N26  N30
CONECT      N30    3 C32  C25  S31
CONECT      S31    4 C33  N30  O34  O35
CONECT      O34    1 S31
CONECT      O35    1 S31
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C27
CONECT      H7     1 C32
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 N20
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 N12
CONECT      H17    1 C6
CONECT      H18    1 N7
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C28
END   
HET    7KD             56
HETNAM     7KD ~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyra
HETNAM   2 7KD zin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl
HETNAM   3 7KD ]amino]benzamide
FORMUL      7KD    C20 H21 F3 N8 O3 S1

RESIDUE   7KE     27
CONECT      C15    4 C14  O16 H152 H151
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C11 H131 H132
CONECT      C11    3 C13  N12  O10
CONECT      C06    3 C05  C01  CL7
CONECT      C05    3 C06  C04 H051
CONECT      C02    3 C03  C01 H021
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C05  C03 H041
CONECT      C01    3 C06  C02 H011
CONECT      C08    3 C03  N09  N12
CONECT      N09    2 C08  O10
CONECT      N12    2 C11  C08
CONECT      O10    2 C11  N09
CONECT      O16    2 C15 H161
CONECT      CL7    1 C06
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H051    1 C05
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H011    1 C01
CONECT     H161    1 O16
END   
HET    7KE             27
HETNAM     7KE 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
FORMUL      7KE    C11 H11 Cl1 N2 O2

RESIDUE   7KF     50
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C28  N7
CONECT      C8     3 N7   N9   C27
CONECT      C10    3 N9   N11  N21
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C22    3 N21  C23  C27
CONECT      C28    3 C6   C2   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C28  C1   C3
CONECT      C3     3 C4   C2   H11
CONECT      N7     3 C6   C8   H12
CONECT      N9     2 C8   C10
CONECT      N11    3 C10  C12  H13
CONECT      C12    4 N11  C14  C18  H14
CONECT      C14    4 C15  C12  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C18    4 C17  C12  N20  H19
CONECT      N20    3 C18  H20  H21
CONECT      N21    2 C10  C22
CONECT      C23    4 C22  N24  H23  H22
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C8   C22  C25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 N7
CONECT      H13    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 N20
CONECT      H21    1 N20
CONECT      H23    1 C23
CONECT      H22    1 C23
CONECT      H24    1 N24
END   
HET    7KF             50
HETNAM     7KF 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl
HETNAM   2 7KF )amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
FORMUL      7KF    C19 H24 N6 O1

RESIDUE   7KG     46
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   N6   H1
CONECT      C7     3 C4   N8   C27
CONECT      C13    4 C11  C14  H2   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C17    4 C11  C16  N19  H6
CONECT      C20    3 C22  C9   F21
CONECT      C22    3 C20  C23  C27
CONECT      C1     4 N2   H7   H8   H9
CONECT      N2     3 C1   C3   N6
CONECT      C3     3 C4   N2   H10
CONECT      N6     2 C5   N2
CONECT      N8     2 C7   C9
CONECT      C9     3 C20  N8   N10
CONECT      N10    3 C9   C11  H11
CONECT      C11    4 C13  C17  N10  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      N19    3 C17  H17  H18
CONECT      F21    1 C20
CONECT      C23    4 C22  N24  H20  H19
CONECT      N24    3 C23  C25  H21
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C7   C22  C25
CONECT      H1     1 C5
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 N10
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N19
CONECT      H18    1 N19
CONECT      H20    1 C23
CONECT      H19    1 C23
CONECT      H21    1 N24
END   
HET    7KG             46
HETNAM     7KG 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-meth
HETNAM   2 7KG yl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridi
HETNAM   3 7KG n-3-one
FORMUL      7KG    C17 H21 F1 N6 O1

RESIDUE   7KH     56
CONECT      C5     4 C4   N6   H1   H2
CONECT      C8     3 N7   C20  H3
CONECT      C1     4 C2   N6   H4   H5
CONECT      C14    4 C13  C15  H6   H7
CONECT      C9     3 C10  N23  C26
CONECT      C4     4 C5   O3   H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C2     4 C1   O3   H12  H13
CONECT      C18    3 N16  N17  N19
CONECT      N16    3 C18  C10  C15
CONECT      O3     2 C4   C2
CONECT      N6     3 C5   C1   C22
CONECT      N7     2 C8   H14
CONECT      C10    4 C9   N16  H15  H16
CONECT      C11    4 C12  C15  H17  H18
CONECT      C12    4 C13  C11  H19  H20
CONECT      C15    4 C14  N16  C11  H21
CONECT      N17    2 C18  C22
CONECT      N19    2 C18  C20
CONECT      C20    3 C8   N19  N21
CONECT      N21    2 C20  C22
CONECT      C22    3 N6   N17  N21
CONECT      N23    2 C9   C24
CONECT      C24    3 N23  N25  C30
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C9   N25  H22
CONECT      C27    3 N25  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C24  C29  H26
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 N7
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C15
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
END   
HET    7KH             56
HETNAM     7KH ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl
HETNAM   2 7KH )-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amin
HETNAM   3 7KH e
FORMUL      7KH    C21 H26 N8 O1

RESIDUE   7KI     84
CONECT      C10    3 C11  C13  C32
CONECT      C11    3 C10  C12  C34
CONECT      C12    3 C11  N3   O1
CONECT      C14    3 C28  C15  C17
CONECT      C16    3 C19  N4   C15
CONECT      C19    3 C16  C13  H1
CONECT      C21    4 C20  H2   H3   H4
CONECT      C24    4 C1   C25  H5   H6
CONECT      C2     3 C3   C26  C1
CONECT      C3     3 C2   C18  N1
CONECT      N4     3 C16  C17  CO1
CONECT      C5     3 C8   C20  C6
CONECT      C7     3 C9   C6   N2
CONECT      C8     3 C5   N2   O1
CONECT      C9     3 C7   C4   H7
CONECT      C18    3 C3   C17  H8
CONECT      C20    4 C21  C5   H9   H10
CONECT      C23    4 C22  H11  H12  H13
CONECT      C26    4 C2   C27  H14  H15
CONECT      C27    4 C26  H16  H17  H18
CONECT      C28    4 C14  C29  H19  H20
CONECT      C29    4 C28  H21  H22  H23
CONECT      C1     3 C24  C2   C4
CONECT      N1     3 C3   C4   CO1
CONECT      C4     3 C9   C1   N1
CONECT      C6     3 C5   C7   C22
CONECT      N2     3 C7   C8   CO1
CONECT      N3     3 C12  C13  CO1
CONECT      C13    3 C10  C19  N3
CONECT      O1     2 C12  C8
CONECT      C15    3 C14  C16  C30
CONECT      C17    3 C14  N4   C18
CONECT      C22    4 C23  C6   H24  H25
CONECT      C25    4 C24  H26  H27  H28
CONECT      C30    4 C15  C31  H29  H30
CONECT      C31    4 C30  H31  H32  H33
CONECT      C32    4 C10  C33  H34  H35
CONECT      C33    4 C32  H36  H37  H38
CONECT      C34    4 C11  C35  H39  H40
CONECT      C35    4 C34  H41  H42  H43
CONECT      CO1    4 N4   N1   N2   N3
CONECT      H1     1 C19
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C9
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C35
END   
HET    7KI             84
HETNAM     7KI Co-5-octaethyloxaporphyrinium cation
FORMUL      7KI    C35 H43 Co N4 O

RESIDUE   7KJ     64
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  C10
CONECT      C07    3 C05  C08  C11
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C06  C09  O13
CONECT      C11    4 C07  N15 H111 H112
CONECT      C12    3 N15  N19 H121
CONECT      C14    4 O13 H143 H141 H142
CONECT      C16    3 C17  N15  O36
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  N19  S22
CONECT      C20    3 C17  C21  C26
CONECT      C21    3 C20  C23  S22
CONECT      C23    4 C21  C24 H232 H231
CONECT      C24    4 C23  C25  N27 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C20  C25 H262 H261
CONECT      C28    4 C29  N27 H282 H281
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C35  N31
CONECT      C33    3 C29  C34  O32
CONECT      C34    4 C33 H341 H343 H342
CONECT      C35    4 C30 H352 H351 H353
CONECT      N15    3 C11  C12  C16
CONECT      N19    2 C12  C18
CONECT      N27    3 C24  C28 H272
CONECT      N31    2 C30  O32
CONECT      O13    2 C10  C14
CONECT      O32    2 C33  N31
CONECT      O36    1 C16
CONECT      S22    2 C18  C21
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H341    1 C34
CONECT     H343    1 C34
CONECT     H342    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H353    1 C35
CONECT     H272    1 N27
END   
HET    7KJ             64
HETNAM     7KJ (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3
HETNAM   2 7KJ -[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-
HETNAM   3 7KJ [1]benzothiolo[2,3-d]pyrimidin-4-one
FORMUL      7KJ    C28 H28 N4 O3 S1

RESIDUE   7KK     43
CONECT      C13    3 C12  C14  CL2
CONECT      C15    3 C14  C16  N20
CONECT      C17    3 C12  C16  CL1
CONECT      C22    3 S21  C25  C29
CONECT      C26    3 C25  C27  H1
CONECT      C28    3 C27  C29  F32
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C04  C08  H6
CONECT      C08    3 C07  C09  O11
CONECT      C09    3 C08  N10  H7
CONECT      N10    2 C05  C09
CONECT      O11    2 C08  C12
CONECT      C12    3 C13  C17  O11
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C15  C17  H9
CONECT      CL1    1 C17
CONECT      CL2    1 C13
CONECT      N20    3 C15  S21  H10
CONECT      S21    4 C22  N20  O23  O24
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C25    3 C22  C26  F30
CONECT      C27    3 C26  C28  BR1
CONECT      C29    3 C22  C28  H11
CONECT      F30    1 C25
CONECT      BR1    1 C27
CONECT      F32    1 C28
CONECT      H1     1 C26
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C09
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 N20
CONECT      H11    1 C29
END   
HET    7KK             43
HETNAM     7KK 4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2
HETNAM   2 7KK ,5-difluorobenzene-1-sulfonamide
FORMUL      7KK    C21 H11 Br1 Cl2 F2 N2 O3 S1

RESIDUE   7KL     57
CONECT      C19    3 C16  H1   C1
CONECT      C16    3 C19  C17  C15
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  C08  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C15  C08  H7
CONECT      C08    3 C18  C14  C05
CONECT      C05    3 C08  C01  C06
CONECT      C01    3 C05  C07  C02
CONECT      C07    3 C01  C09  C13
CONECT      C09    3 C07  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  O02  C12
CONECT      O02    2 C11  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C07  C12  H12
CONECT      C02    4 C01  C03  O01  H13
CONECT      C03    4 C02  C04  H14  H15
CONECT      O01    2 C02  C06
CONECT      C06    4 C05  O01  C04  H16
CONECT      C04    4 C03  C06  S01  H17
CONECT      S01    4 C04  O06  O07  O03
CONECT      O06    1 S01
CONECT      O07    1 S01
CONECT      O03    2 S01  C21
CONECT      C21    3 O03  C3   C7
CONECT      H1     1 C19
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H10    1 O02
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C06
CONECT      H17    1 C04
CONECT      C1     3 C19  C2   H2
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   H22
CONECT      H2     1 C1
CONECT      H22    1 O2
CONECT      C3     3 C21  C4   H3
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C21  C6   H20
CONECT      CL1    1 C6
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H3     1 C3
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C7
END   
HET    7KL             57
HETNAM     7KL 3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hyd
HETNAM   2 7KL roxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}pr
HETNAM   3 7KL op-2-enoic acid
FORMUL      7KL    C27 H21 Cl1 O7 S1

RESIDUE   7KM     44
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C05  O16  N17
CONECT      C22    3 S19  C23  C27
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  F04  C05
CONECT      F04    1 C03
CONECT      C05    3 C15  C03  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C02  C07 H081
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C09 H141
CONECT      O16    1 C15
CONECT      N17    3 C15  N18 H171
CONECT      N18    3 N17  S19 H181
CONECT      S19    4 C22  N18  O20  O21
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C22  C26 H271
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H171    1 N17
CONECT     H181    1 N18
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
END   
HET    7KM             44
HETNAM     7KM 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-
HETNAM   2 7KM carbohydrazide
FORMUL      7KM    C20 H17 F1 N2 O3 S1

RESIDUE   7KN     50
CONECT      C16    4 C17  C20  H1   H2
CONECT      C12    3 C11  N13  H3
CONECT      C11    3 C12  N10  H4
CONECT      C15    4 C14  N21  H5   H6
CONECT      C14    3 C15  C9   N13
CONECT      C9     3 C14  N10  H7
CONECT      C1     4 C2   N6   H8   H9
CONECT      C2     4 C1   O3   H10  H11
CONECT      C4     4 C5   O3   H12  H13
CONECT      C5     4 C4   N6   H14  H15
CONECT      O3     2 C2   C4
CONECT      N6     3 C1   C5   C27
CONECT      N7     1 C8
CONECT      C8     3 N7   C25  H17
CONECT      N10    2 C11  C9
CONECT      N13    2 C12  C14
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C16  C19  N21  H24
CONECT      N21    3 C15  C20  C23
CONECT      N22    2 C23  C27
CONECT      C23    3 N21  N22  N24
CONECT      N24    2 C23  C25
CONECT      C25    3 C8   N24  N26
CONECT      N26    2 C25  C27
CONECT      C27    3 N6   N22  N26
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C9
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H17    1 C8
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
END   
HET    7KN             50
HETNAM     7KN [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4
HETNAM   2 7KN -yl-1,3,5-triazin-2-yl]methylideneazanide
FORMUL      7KN    C18 H23 N8 O1 1-

RESIDUE   7KO     38
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   N1   CL6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   NAA
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAH
CONECT      CAK    3 CAL  CAJ  H2
CONECT      CAL    3 CAK  CAQ  H3
CONECT      CAQ    3 CAL  NAP  H4
CONECT      NAP    2 CAQ  CAO
CONECT      CAO    3 NAP  CAJ  H5
CONECT      CAJ    3 CAK  CAO  CAI
CONECT      CAI    4 CAJ  NAH  H6   H7
CONECT      NAH    3 C4   CAI  CAN
CONECT      NAA    3 C2   H8   H9
CONECT      CL6    1 C6
CONECT      CAN    4 NAH  CAS  H10  H11
CONECT      CAS    3 CAN  CAT  CAR
CONECT      CAT    3 CAS  CAW  H12
CONECT      CAW    3 CAT  CAV  H13
CONECT      CAV    3 CAW  NAU  H14
CONECT      NAU    2 CAV  CAR
CONECT      CAR    3 CAS  NAU  H15
CONECT      H1     1 C5
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAQ
CONECT      H5     1 CAO
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 NAA
CONECT      H9     1 NAA
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAT
CONECT      H13    1 CAW
CONECT      H14    1 CAV
CONECT      H15    1 CAR
END   
HET    7KO             38
HETNAM     7KO 6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-
HETNAM   2 7KO 2,4-diamine
FORMUL      7KO    C16 H15 Cl1 N6

RESIDUE   7KP     50
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      CAG    3 CAH  CAL  O1
CONECT      CAH    3 CAG  CAI  H8
CONECT      CAI    3 CAH  CAJ  OBA
CONECT      CAJ    3 CAI  CAK  H9
CONECT      CAK    3 CAJ  CAL  CAM
CONECT      CAL    3 CAG  CAK  H10
CONECT      CAM    3 CAK  CAN  H11
CONECT      CAN    3 CAM  CAT  H13
CONECT      CAO    3 CAP  CAT  H15
CONECT      CAP    3 CAO  CAQ  H16
CONECT      CAQ    3 CAP  CAR  OBB
CONECT      CAR    3 CAQ  CAS  H17
CONECT      CAS    3 CAR  CAT  H18
CONECT      CAT    3 CAN  CAO  CAS
CONECT      O1     2 C1   CAG
CONECT      O2     2 C2   H19
CONECT      O3     2 C3   H20
CONECT      O4     2 C4   H21
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H22
CONECT      OBA    2 CAI  H23
CONECT      OBB    2 CAQ  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H13    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAR
CONECT      H18    1 CAS
CONECT      H19    1 O2
CONECT      H20    1 O3
CONECT      H21    1 O4
CONECT      H22    1 O6
CONECT      H23    1 OBA
CONECT      H24    1 OBB
END   
HET    7KP             50
HETSYN     7KP glycosylated resveratrol
HETNAM     7KP (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-
HETNAM   2 7KP [(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]
HETNAM   3 7KP oxane-3,4 ,5-triol
FORMUL      7KP    C20 H22 O8

RESIDUE   7KQ     73
CONECT      C13    3 C16  C12  C14
CONECT      C18    3 C17  C19  H52
CONECT      C17    3 C18  C16  N8
CONECT      C16    3 C13  C17  H51
CONECT      C15    3 N10  C14  N20
CONECT      C19    3 C18  C14  H53
CONECT      C22    3 C23  C27  H56
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C25  S32
CONECT      C11    3 C12  N10  H49
CONECT      C12    3 C13  C11  H50
CONECT      C27    3 C22  C26  N28
CONECT      C33    4 S32  C36  C37  H65
CONECT      C1     3 C2   C6   H43
CONECT      C2     3 C1   C3   H44
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H45
CONECT      C5     3 C4   C6   C38
CONECT      C6     3 C1   C5   H46
CONECT      C7     4 C3   N8   C9   H47
CONECT      N8     3 C17  C7   H48
CONECT      C9     3 C7   O21  N30
CONECT      N10    2 C15  C11
CONECT      C14    3 C13  C15  C19
CONECT      N20    3 C15  H54  H55
CONECT      O21    1 C9
CONECT      C25    3 C24  C26  H57
CONECT      C26    3 C27  C25  H58
CONECT      N28    3 C27  C39  H59
CONECT      C29    4 C23  N30  H60  H61
CONECT      N30    3 C9   C29  C31
CONECT      C31    4 N30  H63  H64  H62
CONECT      S32    4 C24  C33  O34  O35
CONECT      O34    1 S32
CONECT      O35    1 S32
CONECT      C36    4 C33  C37  H67  H66
CONECT      C37    4 C33  C36  H69  H68
CONECT      C38    4 C5   C42  H70  H71
CONECT      C39    3 N28  O40  O41
CONECT      O40    2 C39  C42
CONECT      O41    1 C39
CONECT      C42    4 C38  O40  H73  H72
CONECT      H52    1 C18
CONECT      H51    1 C16
CONECT      H53    1 C19
CONECT      H56    1 C22
CONECT      H49    1 C11
CONECT      H50    1 C12
CONECT      H65    1 C33
CONECT      H43    1 C1
CONECT      H44    1 C2
CONECT      H45    1 C4
CONECT      H46    1 C6
CONECT      H47    1 C7
CONECT      H48    1 N8
CONECT      H54    1 N20
CONECT      H55    1 N20
CONECT      H57    1 C25
CONECT      H58    1 C26
CONECT      H59    1 N28
CONECT      H60    1 C29
CONECT      H61    1 C29
CONECT      H63    1 C31
CONECT      H64    1 C31
CONECT      H62    1 C31
CONECT      H67    1 C36
CONECT      H66    1 C36
CONECT      H69    1 C37
CONECT      H68    1 C37
CONECT      H70    1 C38
CONECT      H71    1 C38
CONECT      H73    1 C42
CONECT      H72    1 C42
END   
HET    7KQ             73
HETNAM     7KQ (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropyl
HETNAM   2 7KQ sulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6
HETNAM   3 7KQ ,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
FORMUL      7KQ    C31 H31 N5 O5 S1

RESIDUE   7KR     72
CONECT      C13    3 C12  C14  N15
CONECT      C18    4 C19  C20  S17  H53
CONECT      C16    3 C11  C10  S17
CONECT      C19    4 C18  C20  H54  H55
CONECT      C20    4 C18  C19  H57  H56
CONECT      C23    4 N9   H59  H58  H60
CONECT      C24    4 C27  C4   H61  H62
CONECT      C11    3 C16  C12  H49
CONECT      C12    3 C13  C11  H50
CONECT      C34    3 C33  C29  H68
CONECT      C27    4 C24  C25  H63  H64
CONECT      C33    3 C34  C32  C38
CONECT      C1     4 C2   N28  C40  H42
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H43
CONECT      C4     3 C24  C3   C5
CONECT      C5     3 C4   C6   H44
CONECT      C6     3 C5   C7   H45
CONECT      C7     3 C2   C6   H46
CONECT      C8     4 N9   C10  H47  H48
CONECT      N9     3 C23  C8   C40
CONECT      C10    3 C16  C8   C14
CONECT      C14    3 C13  C10  H51
CONECT      N15    3 C13  C25  H52
CONECT      S17    4 C18  C16  O21  O22
CONECT      O21    1 S17
CONECT      O22    1 S17
CONECT      C25    3 C27  N15  O26
CONECT      O26    1 C25
CONECT      N28    3 C1   C29  H65
CONECT      C29    3 C34  N28  C30
CONECT      C30    3 C29  C31  H66
CONECT      C31    3 C30  C32  H67
CONECT      C32    3 C33  C31  C35
CONECT      C35    3 C32  N36  N39
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38  H69
CONECT      C38    3 C33  C37  H70
CONECT      N39    3 C35  H72  H71
CONECT      C40    3 C1   N9   O41
CONECT      O41    1 C40
CONECT      H53    1 C18
CONECT      H54    1 C19
CONECT      H55    1 C19
CONECT      H57    1 C20
CONECT      H56    1 C20
CONECT      H59    1 C23
CONECT      H58    1 C23
CONECT      H60    1 C23
CONECT      H61    1 C24
CONECT      H62    1 C24
CONECT      H49    1 C11
CONECT      H50    1 C12
CONECT      H68    1 C34
CONECT      H63    1 C27
CONECT      H64    1 C27
CONECT      H42    1 C1
CONECT      H43    1 C3
CONECT      H44    1 C5
CONECT      H45    1 C6
CONECT      H46    1 C7
CONECT      H47    1 C8
CONECT      H48    1 C8
CONECT      H51    1 C14
CONECT      H52    1 N15
CONECT      H65    1 N28
CONECT      H66    1 C30
CONECT      H67    1 C31
CONECT      H69    1 C37
CONECT      H70    1 C38
CONECT      H72    1 N39
CONECT      H71    1 N39
END   
HET    7KR             72
HETNAM     7KR (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cycloprop
HETNAM   2 7KR ylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~
HETNAM   3 7KR ]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
FORMUL      7KR    C31 H31 N5 O4 S1

RESIDUE   7KS     82
CONECT      C13    3 C12  C14  N15
CONECT      C18    4 C19  C20  S17  H59
CONECT      C16    3 C11  C10  S17
CONECT      C19    4 C18  C20  H61  H60
CONECT      C20    4 C18  C19  H63  H62
CONECT      C23    4 N9   H64  H66  H65
CONECT      C24    4 C27  C4   C48  H67
CONECT      C11    3 C16  C12  H55
CONECT      C12    3 C13  C11  H56
CONECT      C34    3 C33  C29  H73
CONECT      C27    4 C24  C25  H68  H69
CONECT      C33    3 C34  C32  C38
CONECT      C1     4 C2   N28  C40  H49
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H50
CONECT      C4     3 C24  C3   C5
CONECT      C5     3 C4   C6   O42
CONECT      C6     3 C5   C7   H51
CONECT      C7     3 C2   C6   H52
CONECT      C8     4 N9   C10  H53  H54
CONECT      N9     3 C23  C8   C40
CONECT      C10    3 C16  C8   C14
CONECT      C14    3 C13  C10  H57
CONECT      N15    3 C13  C25  H58
CONECT      S17    4 C18  C16  O21  O22
CONECT      O21    1 S17
CONECT      O22    1 S17
CONECT      C25    3 C27  N15  O26
CONECT      O26    1 C25
CONECT      N28    3 C1   C29  H70
CONECT      C29    3 C34  N28  C30
CONECT      C30    3 C29  C31  H71
CONECT      C31    3 C30  C32  H72
CONECT      C32    3 C33  C31  C35
CONECT      C35    3 C32  N36  N39
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38  H74
CONECT      C38    3 C33  C37  F43
CONECT      N39    3 C35  H76  H75
CONECT      C40    3 C1   N9   O41
CONECT      O41    1 C40
CONECT      O42    2 C5   C44
CONECT      F43    1 C38
CONECT      C44    4 O42  C45  H78  H77
CONECT      C45    4 C44  F46  F47  H79
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      C48    4 C24  H80  H81  H82
CONECT      H59    1 C18
CONECT      H61    1 C19
CONECT      H60    1 C19
CONECT      H63    1 C20
CONECT      H62    1 C20
CONECT      H64    1 C23
CONECT      H66    1 C23
CONECT      H65    1 C23
CONECT      H67    1 C24
CONECT      H55    1 C11
CONECT      H56    1 C12
CONECT      H73    1 C34
CONECT      H68    1 C27
CONECT      H69    1 C27
CONECT      H49    1 C1
CONECT      H50    1 C3
CONECT      H51    1 C6
CONECT      H52    1 C7
CONECT      H53    1 C8
CONECT      H54    1 C8
CONECT      H57    1 C14
CONECT      H58    1 N15
CONECT      H70    1 N28
CONECT      H71    1 C30
CONECT      H72    1 C31
CONECT      H74    1 C37
CONECT      H76    1 N39
CONECT      H75    1 N39
CONECT      H78    1 C44
CONECT      H77    1 C44
CONECT      H79    1 C45
CONECT      H80    1 C48
CONECT      H81    1 C48
CONECT      H82    1 C48
END   
HET    7KS             82
HETNAM     7KS (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-1
HETNAM   2 7KS 6-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dim
HETNAM   3 7KS ethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(2
HETNAM   4 7KS 0),7,9,15,17-hexaene-3,12-dione
FORMUL      7KS    C34 H34 F3 N5 O5 S1

RESIDUE   7KT     29
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N1   C2
CONECT      O1     1 S1
CONECT      N1     3 S1   C1   H1
CONECT      C1     4 N1   H2   H3   H4
CONECT      C2     3 S1   C9   C3
CONECT      C9     3 C2   C10  C8
CONECT      C10    4 C9   H5   H6   H7
CONECT      C8     3 C9   C6   H8
CONECT      C6     3 C8   C7   C5
CONECT      C7     4 C6   H9   H10  H11
CONECT      C5     3 C6   C3   H12
CONECT      C3     3 C2   C5   C4
CONECT      C4     4 C3   H13  H14  H15
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
END   
HET    7KT             29
HETNAM     7KT ~{N},2,4,6-tetramethylbenzenesulfonamide
FORMUL      7KT    C10 H15 N1 O2 S1

RESIDUE   7KU     39
CONECT      N3     3 C13  C12  H1
CONECT      C4     4 N1   C5   H2   H3
CONECT      N2     3 C7   C9   H4
CONECT      C7     4 N2   C6   C8   H5
CONECT      C6     4 C7   C5   H6   H7
CONECT      C9     3 N2   N5   C10
CONECT      C13    3 N3   C10  N4
CONECT      C8     4 C7   N1   H8   H9
CONECT      N5     2 C9   C14
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 C1   C3   H13  H14
CONECT      C3     3 C2   O1   N1
CONECT      O1     1 C3
CONECT      N1     3 C4   C8   C3
CONECT      C5     4 C4   C6   H15  H16
CONECT      C10    3 C9   C13  C11
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 N3   C11  H18
CONECT      N4     2 C13  C14
CONECT      C14    3 N5   N4   H19
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C14
END   
HET    7KU             39
HETNAM     7KU 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piper
HETNAM   2 7KU idin-1-yl}propan-1-one
FORMUL      7KU    C14 H19 N5 O1

RESIDUE   7KV     43
CONECT      N3     3 C4   C5   H1
CONECT      C4     3 N3   N2   C3
CONECT      N2     2 C4   C1
CONECT      C7     4 C9   C8   H2   H3
CONECT      C6     3 C3   C5   H4
CONECT      C9     4 C7   C13  C10  H5
CONECT      C13    4 C9   C12  H6   H7
CONECT      C8     4 C7   N4   H8   H9
CONECT      N5     3 C11  C12  C14
CONECT      C16    4 C15  H10  H11  H12
CONECT      N1     2 C1   C2
CONECT      C1     3 N2   N1   H13
CONECT      C2     3 N1   C3   N4
CONECT      C3     3 C4   C6   C2
CONECT      C5     3 N3   C6   H14
CONECT      N4     3 C8   C2   C10
CONECT      C10    4 C9   N4   C11  H15
CONECT      C11    4 N5   C10  H16  H17
CONECT      C12    4 C13  N5   H18  H19
CONECT      C14    3 N5   O1   C15
CONECT      O1     1 C14
CONECT      C15    4 C16  C14  H20  H21
CONECT      H1     1 N3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C1
CONECT      H14    1 C5
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C15
CONECT      H21    1 C15
END   
HET    7KV             43
HETNAM     7KV 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahyd
HETNAM   2 7KV ro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
FORMUL      7KV    C16 H21 N5 O1

RESIDUE   7KW     39
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C8   C10
CONECT      C8     3 C9   N2   H8
CONECT      N2     3 C8   N1   HA
CONECT      N1     2 C7   N2
CONECT      C10    3 C9   C14  N9
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N3   H13
CONECT      N3     2 C13  C12
CONECT      C12    3 N3   N4   N9
CONECT      N4     3 C12  C15  H4
CONECT      C15    3 N4   C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      N9     2 C10  C12
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HA     1 N2
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H4     1 N4
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    7KW             39
HETNAM     7KW N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
FORMUL      7KW    C19 H15 N5

RESIDUE   7KX     34
CONECT      N3     2 C14  C15
CONECT      C4     3 C9   N1   C5
CONECT      N2     3 C13  C14  H1
CONECT      C7     3 C6   C8   H2
CONECT      C6     3 C7   C5   H3
CONECT      C9     3 C4   C8   H4
CONECT      C13    3 N2   C12  H5
CONECT      C8     3 C7   C9   C10
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     3 C2   O1   N1
CONECT      O1     1 C3
CONECT      N1     3 C4   C3   H11
CONECT      C5     3 C4   C6   H12
CONECT      C10    3 C8   C11  N4
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 N3   N2   C11
CONECT      C15    3 N3   N4   H14
CONECT      N4     2 C10  C15
CONECT      H1     1 N2
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N1
CONECT      H12    1 C5
CONECT      H13    1 C12
CONECT      H14    1 C15
END   
HET    7KX             34
HETNAM     7KX N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamid
HETNAM   2 7KX e
FORMUL      7KX    C15 H14 N4 O1

RESIDUE   7KY     46
CONECT      CBB    4 OBA  H1   H2   H3
CONECT      OBA    2 CBB  CAJ
CONECT      CAJ    3 OBA  OAK  CAE
CONECT      OAK    1 CAJ
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAD    3 CAE  OAI  CAC
CONECT      OAI    2 CAD  H4
CONECT      CAC    3 CAD  CAB  H5
CONECT      CAB    3 CAC  OAH  CAA
CONECT      OAH    2 CAB  H6
CONECT      CAA    3 CAB  CL1  CAF
CONECT      CL1    1 CAA
CONECT      CAF    3 CAE  CAA  CAL
CONECT      CAL    4 CAF  CAM  H7   H8
CONECT      CAM    4 CAL  CAN  H9   H10
CONECT      CAN    3 CAM  NAR  NAO
CONECT      NAR    2 CAN  CAQ
CONECT      CAQ    3 NAR  CAP  H11
CONECT      CAP    3 CAQ  NAO  H12
CONECT      NAO    3 CAN  CAP  CAS
CONECT      CAS    4 NAO  CAT  H13  H14
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  H15
CONECT      CAV    3 CAU  CAW  H16
CONECT      CAW    3 CAV  BR1  CAX
CONECT      BR1    1 CAW
CONECT      CAX    3 CAW  CAY  H17
CONECT      CAY    3 CAT  CAX  H18
CONECT      H1     1 CBB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 OAI
CONECT      H5     1 CAC
CONECT      H6     1 OAH
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAQ
CONECT      H12    1 CAP
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 CAX
CONECT      H18    1 CAY
END   
HET    7KY             46
HETNAM     7KY methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl
HETNAM   2 7KY }ethyl)-3-chloro-4,6-dihydroxybenzoate
FORMUL      7KY    C20 H18 Br1 Cl1 N2 O4

RESIDUE   7KZ     64
CONECT      C4     4 C5   H1   H2   C1
CONECT      C5     4 C4   N    H4   H5
CONECT      C6     3 N1   N4   N
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   C14
CONECT      C8     4 N2   C9   C13  H6
CONECT      N2     3 C7   C8   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   N3   H10  H11
CONECT      C11    4 N3   H12  H13  H14
CONECT      C12    4 N3   C13  H15  H16
CONECT      N3     3 C10  C11  C12
CONECT      C13    4 C8   C12  H18  H19
CONECT      C14    3 C7   C15  C21
CONECT      C15    3 C14  C16  H20
CONECT      N4     2 C6   C21
CONECT      C19    4 O1   H21  H22  H23
CONECT      O1     2 C19  C18
CONECT      C18    3 O1   C16  C20
CONECT      C16    3 C15  C18  O
CONECT      O      2 C16  C17
CONECT      C17    4 O    H24  H25  H26
CONECT      C20    3 C18  C21  H27
CONECT      C21    3 C14  N4   C20
CONECT      N      3 C5   C6   H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C20
CONECT      H28    1 N
CONECT      C1     4 C4   C2   H3   H17
CONECT      C2     4 C1   C3   H29  H30
CONECT      C3     4 C2   C22  H31  H32
CONECT      C22    4 C3   H33  H34  H35
CONECT      H3     1 C1
CONECT      H17    1 C1
CONECT      H29    1 C2
CONECT      H30    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C22
END   
HET    7KZ             64
HETSYN     7KZ N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)q
HETSYN   2 7KZ uinazoline-2,4-diamine
HETNAM     7KZ N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquina
HETNAM   2 7KZ zoline-2,4-diamine
FORMUL      7KZ    C22 H35 N5 O2

RESIDUE   7L0     36
CONECT      CAV    4 CAU HAV1 HAV2 HAV3
CONECT      CAU    3 CAV  OAW  NAT
CONECT      OAW    1 CAU
CONECT      NAT    3 CAU  CAN  HAT
CONECT      CAN    3 NAT  NAO  NAM
CONECT      NAO    2 CAN  CAE
CONECT      NAM    2 CAN  NAD
CONECT      NAD    3 NAM  CAC  CAE
CONECT      CAC    3 NAD  CAB  HAC
CONECT      CAE    3 NAO  NAD  CAF
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAB  HAG
CONECT      CAB    3 CAC  CAG  CAA
CONECT      CAA    3 CAB  CAL  CAH
CONECT      CAL    3 CAA  CAK  HAL
CONECT      CAH    3 CAA  NAI  HAH
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  HAJ
CONECT      CAK    3 CAL  CAJ  SAP
CONECT      SAP    4 CAK  CAQ  OAS  OAR
CONECT      CAQ    4 SAP HAQ1 HAQ2 HAQ3
CONECT      OAS    1 SAP
CONECT      OAR    1 SAP
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HAT    1 NAT
END   
HET    7L0             36
HETNAM     7L0 N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5
HETNAM   2 7L0 -a]pyridin-2-yl]ethanamide
FORMUL      7L0    C14 H13 N5 O3 S1

RESIDUE   7L1     89
CONECT      C15    4 C17  C14  C16  C18
CONECT      C17    4 C15  H1   H2   H3
CONECT      C20    3 C18  O21  N22
CONECT      C24    4 C23  C25  H4   H5
CONECT      C28    4 N27  C29  H6   H7
CONECT      C01    4 O02  C03  C46  H8
CONECT      O02    2 C01  H9
CONECT      C03    4 C01  C04  O34  H10
CONECT      C04    4 C03  O05  H11  H12
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    2 P06  H13
CONECT      O08    1 P06
CONECT      O09    2 P06  P10
CONECT      P10    4 O09  O11  O12  O13
CONECT      O11    2 P10  H14
CONECT      O12    1 P10
CONECT      O13    2 P10  C14
CONECT      C14    4 C15  O13  H15  H16
CONECT      C16    4 C15  H17  H18  H19
CONECT      C18    4 C15  C20  O19  H20
CONECT      O19    2 C18  H21
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 C24  N22  H23  H24
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C28  C25  H25
CONECT      C29    4 C28  S30  H26  H27
CONECT      S30    2 C29  C31
CONECT      C31    3 S30  C32  O33
CONECT      C32    4 C31  H28  H29  H30
CONECT      O33    1 C31
CONECT      O34    2 C03  C35
CONECT      C35    4 O34  N36  C46  H31
CONECT      N36    3 C35  C37  C40
CONECT      C37    3 N36  N38  H32
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  C44
CONECT      C40    3 N36  C39  N41
CONECT      N41    2 C40  C42
CONECT      C42    3 N41  N43  H33
CONECT      N43    2 C42  C44
CONECT      C44    3 C39  N43  N45
CONECT      N45    3 C44  H34  H35
CONECT      C46    4 C01  C35  O47  H36
CONECT      O47    2 C46  P48
CONECT      P48    4 O47  O49  O50  O51
CONECT      O49    2 P48  H37
CONECT      O50    2 P48  H38
CONECT      O51    1 P48
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 O02
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
xxCONECT      H13    1 O07
xxCONECT      H14    1 O11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 O19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 N27
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C35
CONECT      H32    1 C37
CONECT      H33    1 C42
CONECT      H34    1 N45
CONECT      H35    1 N45
CONECT      H36    1 C46
xxCONECT      H37    1 O49
xxCONECT      H38    1 O50
END   
HET    7L1             89
HETNAM     7L1 S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl
HETNAM   2 7L1 )-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9
HETNAM   3 7L1 -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-
HETNAM   4 7L1 trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta
HETNAM   5 7L1 decan-17-yl} ethanethioate
FORMUL      7L1    C23 H38 N7 O17 P3 S1

RESIDUE   7L2     89
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C4
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H1   H2
CONECT      N3     3 C2   C3   H3
CONECT      C3     3 N3   C4   N5
CONECT      C4     3 C1   C3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   N5   H4
CONECT      N5     3 C3   C5   C6
CONECT      C6     4 N5   O2   C7   H5
CONECT      O2     2 C6   C9
CONECT      C7     4 C6   O3   C8   H6
CONECT      O3     2 C7   H7
CONECT      C8     4 C7   O4   C9   H8
CONECT      O4     2 C8   H9
CONECT      C9     4 O2   C8   C10  H10
CONECT      C10    4 C9   O5   H11  H12
CONECT      O5     2 C10  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   H13
CONECT      O8     2 P1   P2
CONECT      P2     4 O8   O9   S1   O10
CONECT      O9     1 P2
CONECT      S1     2 P2   H14
CONECT      O10    2 P2   P3
CONECT      P3     4 O10  O11  O12  O13
CONECT      O11    1 P3
CONECT      O12    2 P3   H15
CONECT      O13    2 P3   C11
CONECT      C11    4 O13  C12  H16  H17
CONECT      C12    4 C11  O14  C13  H18
CONECT      O14    2 C12  C18
CONECT      C13    4 C12  O15  C17  H19
CONECT      O15    2 C13  C14
CONECT      C14    4 O15  C15  C16  O16
CONECT      C15    4 C14  H20  H21  H22
CONECT      C16    4 C14  H23  H24  H25
CONECT      O16    2 C14  C17
CONECT      C17    4 C13  O16  C18  H26
CONECT      C18    4 O14  C17  N6   H27
CONECT      N6     3 C18  C19  C22
CONECT      C19    3 N6   N7   H28
CONECT      N7     3 C19  C20  C21
CONECT      C20    4 N7   H29  H30  H31
CONECT      C21    3 N7   C22  C24
CONECT      C22    3 N6   C21  N8
CONECT      N8     2 C22  C23
CONECT      C23    3 N8   N9   N10
CONECT      N9     3 C23  H32  H33
CONECT      N10    3 C23  C24  H34
CONECT      C24    3 C21  N10  O17
CONECT      O17    1 C24
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 O3
CONECT      H8     1 C8
CONECT      H9     1 O4
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
xxCONECT      H13    1 O7
CONECT      H14    1 S1
xxCONECT      H15    1 O12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 N9
CONECT      H33    1 N9
CONECT      H34    1 N10
END   
HET    7L2             89
HETNAM     7L2 [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-meth
HETNAM   2 7L2 yl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl
HETNAM   3 7L2 -3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]
HETNAM   4 7L2 methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(
HETNAM   5 7L2 2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~
HETNAM   6 7L2 {H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hyd
HETNAM   7 7L2 rogen phosphate
FORMUL      7L2    C24 H34 N10 O17 P3 S1 1+

RESIDUE   7L3     42
CONECT      CAV    4 CAU  H1   H2   H3
CONECT      CAU    4 CAV  CAW  CAX  CAR
CONECT      CAW    4 CAU  H4   H5   H6
CONECT      CAX    4 CAU  H7   H8   H9
CONECT      CAR    3 CAU  CAS  CAQ
CONECT      CAS    3 CAR  CAT  H10
CONECT      CAT    3 CAS  CAN  H11
CONECT      CAQ    3 CAR  CAP  H12
CONECT      CAP    3 CAQ  CAN  H13
CONECT      CAN    3 CAT  CAP  SAL
CONECT      SAL    4 CAN  OAM  OAO  NAK
CONECT      OAM    1 SAL
CONECT      OAO    1 SAL
CONECT      NAK    2 SAL  CAB
CONECT      CAB    3 NAK  SAA  NAC
CONECT      SAA    2 CAB  CAE
CONECT      CAE    3 SAA  SAF  NAD
CONECT      SAF    4 CAE  OAG  OAH  NAI
CONECT      OAG    1 SAF
CONECT      OAH    1 SAF
CONECT      NAI    3 SAF  H15  H16
CONECT      NAD    2 CAE  NAC
CONECT      NAC    3 CAB  NAD  CAJ
CONECT      CAJ    4 NAC  H17  H18  H19
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAQ
CONECT      H13    1 CAP
CONECT      H15    1 NAI
CONECT      H16    1 NAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
END   
HET    7L3             42
HETNAM     7L3 (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4
HETNAM   2 7L3 ,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
FORMUL      7L3    C13 H18 N4 O4 S3

RESIDUE   7L4     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N16
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O17
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N16
CONECT      N16    2 C7   C15
CONECT      O17    2 C9   H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H17    1 O17
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    7L4             28
HETNAM     7L4 2-PHENYLQUINOLIN-4-OL
FORMUL      7L4    C15 H11 N1 O1

RESIDUE   7L5     60
CONECT      CAQ    4 CAM  CBC HAQ1 HAQ2
CONECT      CAM    4 CAQ  NAT HAM1 HAM2
CONECT      NAT    3 CAM  CAN  HAT
CONECT      CAN    4 NAT  CAR HAN1 HAN2
CONECT      CAR    4 CAN  CBC HAR1 HAR2
CONECT      CBC    4 CAQ  CAR  CAP  HBC
CONECT      CAP    4 CBC  CAL HAP1 HAP2
CONECT      CAL    4 CAP  CAO HAL1 HAL2
CONECT      CAO    4 CAL  CAV HAO1 HAO2
CONECT      CAV    3 CAO  CAK  CAJ
CONECT      CAK    3 CAV  CAY  HAK
CONECT      CAY    3 CAK  CLI  CBA
CONECT      CLI    1 CAY
CONECT      CAJ    3 CAV  CAX  HAJ
CONECT      CAX    3 CAJ  CLH  CBA
CONECT      CLH    1 CAX
CONECT      CBA    3 CAY  CAX  SBF
CONECT      SBF    4 CBA  OAD  OAE  NBD
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      NBD    3 SBF  CBB  CAZ
CONECT      CBB    4 NBD  FAG  FAF  HBB
CONECT      FAG    1 CBB
CONECT      FAF    1 CBB
CONECT      CAZ    3 NBD  CAW  CAU
CONECT      CAW    3 CAZ  CAB  NBE
CONECT      CAB    4 CAW HAB1 HAB2 HAB3
CONECT      NBE    3 CAW  CAC  NAS
CONECT      CAC    4 NBE HAC1 HAC2 HAC3
CONECT      NAS    2 NBE  CAU
CONECT      CAU    3 CAZ  NAS  CAA
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HBC    1 CBC
CONECT      HAT    1 NAT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HBB    1 CBB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    7L5             60
HETNAM     7L5 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)pr
HETNAM   2 7L5 opyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfona
HETNAM   3 7L5 mide
FORMUL      7L5    C21 H28 Cl2 F2 N4 O2 S1

RESIDUE   7L6     57
CONECT      C4     3 C5   N3   CAE
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAS
CONECT      C8     4 C1   O3   H1   H2
CONECT      N1     2 C6   C2
CONECT      C3     4 CAJ  O3   H3   H4
CONECT      N3     2 C4   C2
CONECT      CAJ    4 C3   NAR  H5   H6
CONECT      NAR    3 CAJ  C2   C1
CONECT      C2     3 N1   N3   NAR
CONECT      CAE    3 C4   CAW  H7
CONECT      CAW    3 CAE  OAT  CAX
CONECT      OAT    2 CAW  CAB
CONECT      CAB    4 OAT  H8   H9   H10
CONECT      CAX    3 CAW  OAU  CAF
CONECT      OAU    2 CAX  CAC
CONECT      CAC    4 OAU  H11  H12  H13
CONECT      CAF    3 C5   CAX  H14
CONECT      NAS    3 C6   CBB  H15
CONECT      CBB    4 NAS  CAL  CAM  H16
CONECT      CAL    4 CBB  CAN  H17  H18
CONECT      CAM    4 CBB  CAO  H19  H20
CONECT      CAO    4 CAM  NBC  H21  H22
CONECT      NBC    3 CAO  CAD  CAN
CONECT      CAD    4 NBC  H24  H25  H26
CONECT      CAN    4 CAL  NBC  H27  H28
CONECT      C1     4 C8   NAR  H29  H30
CONECT      O3     2 C8   C3
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAE
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAF
CONECT      H15    1 NAS
CONECT      H16    1 CBB
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H24    1 CAD
CONECT      H25    1 CAD
CONECT      H26    1 CAD
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 C1
CONECT      H30    1 C1
END   
HET    7L6             57
HETNAM     7L6 6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4
HETNAM   2 7L6 -yl)quinazolin-4-amine
FORMUL      7L6    C20 H29 N5 O3

RESIDUE   7L7     29
CONECT      C1     3 C2   C3   C8
CONECT      C2     3 C1   O5   O6
CONECT      C3     2 C1   N4
CONECT      N4     1 C3
CONECT      O5     1 C2
CONECT      O6     2 C2   C7
CONECT      C7     4 O6   H1   H2   H3
CONECT      C8     3 C1   N9   S12
CONECT      N9     3 C8   C10  C13
CONECT      C10    3 N9   C11  O20
CONECT      C11    4 C10  S12  H4   H5
CONECT      S12    2 C8   C11
CONECT      C13    3 N9   C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C13  C17  F19
CONECT      F19    1 C18
CONECT      O20    1 C10
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
END   
HET    7L7             29
HETNAM     7L7 methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanyl
HETNAM   2 7L7 idene-1,3-thiazolidin-2-ylidene]ethanoate
FORMUL      7L7    C13 H9 F1 N2 O3 S1

RESIDUE   7L8     69
CONECT      N1     2 C5   C2
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 N1   C4   H1
CONECT      C7     3 N6   N8   O12
CONECT      C10    3 C2   C29  C33
CONECT      C15    4 C20  C14  N16  H2
CONECT      C17    4 C18  C19  N16  H3
CONECT      C20    4 C15  C19  H4   H5
CONECT      C21    4 C22  O12  H6   H7
CONECT      C22    4 C21  C26  N23  H8
CONECT      C24    4 C25  N23  H9   H10
CONECT      C26    4 C22  C25  H11  H12
CONECT      C11    3 C2   C3   F28
CONECT      C14    4 C15  N13  H13  H14
CONECT      C18    4 C17  N13  H15  H16
CONECT      C19    4 C17  C20  H17  H18
CONECT      C2     3 N1   C10  C11
CONECT      C25    4 C24  C26  H19  H20
CONECT      C27    4 N23  H21  H22  H23
CONECT      C29    3 C10  C30  H24
CONECT      C3     3 C4   C11  N6
CONECT      C30    3 C29  C31  O38
CONECT      C31    3 C30  C32  H25
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C10  C32  C37
CONECT      C34    3 C32  C35  H26
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  H28
CONECT      C37    3 C33  C36  H29
CONECT      C9     3 C4   N13  N8
CONECT      F28    1 C11
CONECT      N13    3 C14  C18  C9
CONECT      N16    3 C15  C17  H30
CONECT      N23    3 C22  C24  C27
CONECT      N6     2 C7   C3
CONECT      N8     2 C7   C9
CONECT      O12    2 C7   C21
CONECT      O38    2 C30  H33
CONECT      H1     1 C5
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 N16
CONECT      H33    1 O38
END   
HET    7L8             69
HETNAM     7L8 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluo
HETNAM   2 7L8 ro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-
HETNAM   3 7L8 d]pyrimidin-7-yl)naphthalen-2-ol
FORMUL      7L8    C29 H31 F1 N6 O2

RESIDUE   7L9     30
CONECT      OAH    1 CAG
CONECT      CAG    3 OAH  OAI  CAE
CONECT      OAI    2 CAG  H1
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H2
CONECT      CAF    3 CAE  CAA  H3
CONECT      CAA    3 CAF  CAB  H4
CONECT      CAB    3 CAA  CAC  H5
CONECT      CAC    3 CAD  CAB  CAJ
CONECT      CAJ    3 CAC  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H6
CONECT      CAL    3 CAK  CAS  NAM
CONECT      CAS    3 CAL  OAU  OAT
CONECT      OAU    2 CAS  H7
CONECT      OAT    1 CAS
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  CAO  H8
CONECT      CAO    3 CAJ  CAN  CAP
CONECT      CAP    3 CAO  OAR  OAQ
CONECT      OAR    2 CAP  H9
CONECT      OAQ    1 CAP
CONECT      H1     1 OAI
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAK
CONECT      H7     1 OAU
CONECT      H8     1 CAN
CONECT      H9     1 OAR
END   
HET    7L9             30
HETNAM     7L9 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
FORMUL      7L9    C14 H9 N1 O6

RESIDUE   7LB     40
CONECT      C4     4 N3   H41  H42  H43
CONECT      C5     4 C6   C2   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C11    3 C10  N12  H9L
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   O14
CONECT      C13    3 C8   N12  H9M
CONECT      N3     3 C4   C2   H32
CONECT      C1     4 C2   H11  H12  H13
CONECT      C15    3 C16  C20  O14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C2     4 C5   N3   C1   H2
CONECT      C20    3 C15  C19  H20
CONECT      N12    2 C11  C13
CONECT      O14    2 C10  C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H9L    1 C11
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9M    1 C13
CONECT      H32    1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      H20    1 C20
END   
HET    7LB             40
HETSYN     7LB (2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-a
HETSYN   2 7LB mine
HETNAM     7LB (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amin
HETNAM   2 7LB e
FORMUL      7LB    C17 H20 N2 O1

RESIDUE   7LD     49
CONECT      N1     3 C8   C1   H1
CONECT      N3     3 C17  C16  C19
CONECT      C4     3 C5   C1   H2
CONECT      C5     3 C4   C2   H3
CONECT      C6     3 C3   C2   C9
CONECT      C7     3 C8   C15  C3
CONECT      C8     3 N1   C7   H4
CONECT      C10    3 C9   C14  H5
CONECT      C13    4 N2   C14  H6   H7
CONECT      C15    4 C7   C11  H8   H9
CONECT      C17    4 N3   C18  H10  H11
CONECT      C20    4 C19  H12  H13  H14
CONECT      N2     3 C13  C12  C11
CONECT      C12    4 N2   H16  H17  H18
CONECT      C11    4 C15  N2   C9   H19
CONECT      C3     3 C6   C7   C1
CONECT      C1     3 N1   C4   C3
CONECT      C2     3 C5   C6   H20
CONECT      C9     3 C6   C10  C11
CONECT      C14    4 C10  C13  C16  H21
CONECT      C16    3 N3   C14  O1
CONECT      O1     1 C16
CONECT      C19    4 N3   C20  H22  H23
CONECT      C18    4 C17  H24  H25  H26
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C2
CONECT      H21    1 C14
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
END   
HET    7LD             49
HETSYN     7LD Lysergic acid diethylamide
HETNAM     7LD (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-
HETNAM   2 7LD carboxamide
FORMUL      7LD    C20 H25 N3 O

RESIDUE   7LE     56
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C14  H3
CONECT      C14    4 C13  C15  H5   H2
CONECT      C15    3 C14  C16  H7
CONECT      O4     1 C20
CONECT      C20    3 O4   O3   C19
CONECT      O3     2 C20  H9
CONECT      C19    4 C20  C18  H10  H11
CONECT      C18    4 C19  C17  H12  H13
CONECT      C17    4 C18  C16  H14  H4
CONECT      C16    3 C15  C17  H16
CONECT      C11    4 C12  C10  H18  H6
CONECT      C10    3 C11  C9   H20
CONECT      C9     3 C10  C8   H21
CONECT      C8     4 C9   C7   H22  H8
CONECT      C7     4 C8   O2   C6   H24
CONECT      O2     2 C7   H25
CONECT      C6     4 C7   C5   O1   H26
CONECT      C5     4 C6   C4   H27  H28
CONECT      C4     3 C5   C3   H29
CONECT      C3     3 C4   C2   H30
CONECT      C2     4 C3   C1   H31  H32
CONECT      C1     4 C2   H33  H34  H35
CONECT      O1     2 C6   H36
CONECT      H1     1 C12
CONECT      H3     1 C13
CONECT      H5     1 C14
CONECT      H7     1 C15
CONECT      H9     1 O3
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H16    1 C16
CONECT      H18    1 C11
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H24    1 C7
CONECT      H25    1 O2
CONECT      H26    1 C6
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C4
CONECT      H30    1 C3
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 O1
CONECT      H2     1 C14
CONECT      H4     1 C17
CONECT      H6     1 C11
CONECT      H8     1 C8
END   
HET    7LE             56
HETNAM     7LE (5Z,8Z,11Z,14R,15R,17Z)-14,15-dihydroxyicosa-5,8,11,17-
HETNAM   2 7LE tetraenoic acid
FORMUL      7LE    C20 H32 O4

RESIDUE   7LF     44
CONECT      N      3 C2   C14  C1
CONECT      C      3 O    C1   C15
CONECT      O      1 C
CONECT      F      1 C6
CONECT      C6     3 F    C5   C7
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   H4
CONECT      C3     3 C4   C8   C2
CONECT      C2     3 N    C3   C9
CONECT      C9     3 C2   N1   C10
CONECT      N1     3 C9   C12  C13
CONECT      C12    3 N1   C11  H5
CONECT      C11    3 C12  C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C13    3 N1   C14  H8
CONECT      C14    3 N    C13  H9
CONECT      C1     4 N    C    H10  H11
CONECT      C15    3 C    C21  C16
CONECT      C21    3 C15  C20  H12
CONECT      C20    3 C21  C18  H13
CONECT      C18    3 C20  C19  C17
CONECT      C19    4 C18  H14  H15  H16
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H18
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C17
CONECT      H18    1 C16
END   
HET    7LF             44
HETNAM     7LF 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyr
HETNAM   2 7LF rolo[1,2-a]pyrazin-2-ium
FORMUL      7LF    C22 H18 F1 N2 O1 1+

RESIDUE   7LG    123
CONECT      CBI    4 NBE  H1   H2   H3
CONECT      NBE    3 CBI  CBD  CBF
CONECT      CBD    4 NBE  CBC  H5   H6
CONECT      CBC    4 CBD  CBH  H7   H8
CONECT      CBH    4 CBC  CBG  H9   H10
CONECT      CBG    4 CBH  CBF  H11  H12
CONECT      CBF    4 NBE  CBG  CBJ  H13
CONECT      CBJ    3 CBF  OBK  N
CONECT      OBK    1 CBJ
CONECT      N      3 CBJ  CA   H14
CONECT      CA     4 N    CB   C    H15
CONECT      CB     4 CA   CG2  CG1  H16
CONECT      CG2    4 CB   H17  H18  H19
CONECT      CG1    4 CB   CD1  H20  H21
CONECT      CD1    4 CG1  H22  H23  H24
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C    CAL  CAB
CONECT      CAL    4 NAA  CAM  H25  H26
CONECT      CAM    4 CAL  CAN  H27  H28
CONECT      CAN    4 CAM  CAO  H29  H30
CONECT      CAO    4 CAN  CAP  H31  H32
CONECT      CAP    4 CAO  CAQ  H33  H34
CONECT      CAQ    4 CAP  H35  H36  H37
CONECT      CAB    4 NAA  CAJ  CAC  H38
CONECT      CAJ    4 CAB  CAS  CAR  H39
CONECT      CAS    4 CAJ  H40  H41  H42
CONECT      CAR    4 CAJ  H43  H44  H45
CONECT      CAC    4 CAB  CAD  H46  H47
CONECT      CAD    4 CAC  OAK  CAE  H48
CONECT      OAK    2 CAD  CCC
CONECT      CCC    3 OAK  OCE  CCD
CONECT      OCE    1 CCC
CONECT      CCD    4 CCC  H49  H50  H51
CONECT      CAE    3 CAD  NAI  SAF
CONECT      NAI    2 CAE  CAH
CONECT      SAF    2 CAE  CAG
CONECT      CAG    3 SAF  CAH  H52
CONECT      CAH    3 NAI  CAG  CAT
CONECT      CAT    3 CAH  OBL  NBM
CONECT      OBL    1 CAT
CONECT      NBM    3 CAT  CBN  H53
CONECT      CBN    4 NBM  CBP  CBO  H54
CONECT      CBP    4 CBN  CBR  H55  H56
CONECT      CBR    4 CBP  CBS  CBT  H57
CONECT      CBS    4 CBR  H58  H59  H60
CONECT      CBT    3 CBR  OCB  OCA
CONECT      OCB    1 CBT
CONECT      OCA    2 CBT  H61
CONECT      CBO    4 CBN  CBQ  H62  H63
CONECT      CBQ    3 CBO  CBU  CBY
CONECT      CBU    3 CBQ  CBV  H64
CONECT      CBV    3 CBU  CBW  H65
CONECT      CBW    3 CBV  FBZ  CBX
CONECT      FBZ    1 CBW
CONECT      CBX    3 CBW  CBY  H66
CONECT      CBY    3 CBQ  CBX  H67
CONECT      H1     1 CBI
CONECT      H2     1 CBI
CONECT      H3     1 CBI
CONECT      H5     1 CBD
CONECT      H6     1 CBD
CONECT      H7     1 CBC
CONECT      H8     1 CBC
CONECT      H9     1 CBH
CONECT      H10    1 CBH
CONECT      H11    1 CBG
CONECT      H12    1 CBG
CONECT      H13    1 CBF
CONECT      H14    1 N
CONECT      H15    1 CA
CONECT      H16    1 CB
CONECT      H17    1 CG2
CONECT      H18    1 CG2
CONECT      H19    1 CG2
CONECT      H20    1 CG1
CONECT      H21    1 CG1
CONECT      H22    1 CD1
CONECT      H23    1 CD1
CONECT      H24    1 CD1
CONECT      H25    1 CAL
CONECT      H26    1 CAL
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 CAN
CONECT      H30    1 CAN
CONECT      H31    1 CAO
CONECT      H32    1 CAO
CONECT      H33    1 CAP
CONECT      H34    1 CAP
CONECT      H35    1 CAQ
CONECT      H36    1 CAQ
CONECT      H37    1 CAQ
CONECT      H38    1 CAB
CONECT      H39    1 CAJ
CONECT      H40    1 CAS
CONECT      H41    1 CAS
CONECT      H42    1 CAS
CONECT      H43    1 CAR
CONECT      H44    1 CAR
CONECT      H45    1 CAR
CONECT      H46    1 CAC
CONECT      H47    1 CAC
CONECT      H48    1 CAD
CONECT      H49    1 CCD
CONECT      H50    1 CCD
CONECT      H51    1 CCD
CONECT      H52    1 CAG
CONECT      H53    1 NBM
CONECT      H54    1 CBN
CONECT      H55    1 CBP
CONECT      H56    1 CBP
CONECT      H57    1 CBR
CONECT      H58    1 CBS
CONECT      H59    1 CBS
CONECT      H60    1 CBS
CONECT      H61    1 OCA
CONECT      H62    1 CBO
CONECT      H63    1 CBO
CONECT      H64    1 CBU
CONECT      H65    1 CBV
CONECT      H66    1 CBX
CONECT      H67    1 CBY
END   
HET    7LG            123
HETNAM     7LG (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl
HETNAM   2 7LG -[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-
HETNAM   3 7LG 2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,
HETNAM   4 7LG 3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-meth
HETNAM   5 7LG yl-pentanoic acid
FORMUL      7LG    C43 H66 F1 N5 O7 S1

RESIDUE   7LH     45
CONECT      CAX    3 CAV  CAQ  H1
CONECT      CAV    3 CAX  OAW  CAT
CONECT      OAW    2 CAV  H2
CONECT      CAT    3 CAV  OAU  CAS
CONECT      OAU    2 CAT  H3
CONECT      CAS    3 CAT  CAR  H4
CONECT      CAR    3 CAS  CAQ  H5
CONECT      CAQ    3 CAX  CAR  CAP
CONECT      CAP    4 CAQ  CAO  H6   H7
CONECT      CAO    4 CAP  CAM  H8   H9
CONECT      CAM    3 CAO  OAN  OAL
CONECT      OAN    1 CAM
CONECT      OAL    2 CAM  CAK
CONECT      CAK    4 OAL  CAY  CAI  H10
CONECT      CAY    4 CAK  CAD  H11  H12
CONECT      CAD    4 CAY  CAB  OAE  CAF
CONECT      CAB    3 CAD  OAC  OAA
CONECT      OAC    1 CAB
CONECT      OAA    2 CAB  H13
CONECT      OAE    2 CAD  H14
CONECT      CAF    4 CAD  CAG  H15  H16
CONECT      CAG    4 CAF  OAH  CAI  H17
CONECT      OAH    2 CAG  H18
CONECT      CAI    4 CAK  CAG  OAJ  H19
CONECT      OAJ    2 CAI  H20
CONECT      H1     1 CAX
CONECT      H2     1 OAW
CONECT      H3     1 OAU
CONECT      H4     1 CAS
CONECT      H5     1 CAR
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAK
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 OAA
CONECT      H14    1 OAE
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      H17    1 CAG
CONECT      H18    1 OAH
CONECT      H19    1 CAI
CONECT      H20    1 OAJ
END   
HET    7LH             45
HETNAM     7LH (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoylox
HETNAM   2 7LH y]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
FORMUL      7LH    C16 H20 O9

RESIDUE   7LI     48
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C8   C9   C13
CONECT      O      2 C1   C3
CONECT      S      2 C15  C17
CONECT      C1     4 C    O    C2   H1
CONECT      N1     3 C12  HN1 HN1A
CONECT      O1     1 C16
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      N2     3 C16  C17  HN2
CONECT      O2     1 C17
CONECT      C3     3 O    C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 N    C3   C7
CONECT      C9     4 N    C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 N1   C11  C13  H12
CONECT      C13    4 N    C12  H13 H13A
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 S    C14  C16
CONECT      C16    3 O1   N2   C15
CONECT      C17    3 S    N2   O2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
END   
HET    7LI             48
HETNAM     7LI (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-ylox
HETNAM   2 7LI y)benzylidene}-1,3-thiazolidine-2,4-dione
FORMUL      7LI    C18 H23 N3 O3 S1

RESIDUE   7LK     43
CONECT      CAA    3 CAB  CAD  H1
CONECT      CAB    3 CAA  NAC  H2
CONECT      CAD    3 CAA  CAH  CAJ
CONECT      CAF    3 CAG  CAL  NAE
CONECT      CAG    3 CAF  CAH  H3
CONECT      CAH    3 CAD  CAG  CAI
CONECT      CAI    3 CAH  NAC  NAE
CONECT      CAJ    2 CAD  NAK
CONECT      CAL    3 CAF  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H4
CONECT      CAN    3 CAM  CAO  H5
CONECT      CAO    3 CAN  CAP  NAR
CONECT      CAP    3 CAO  CAQ  H6
CONECT      CAQ    3 CAL  CAP  H7
CONECT      CAS    4 CAT  NAR  H8   H9
CONECT      CAT    4 CAS  NAU  H10  H11
CONECT      CAV    4 CAW  NAU  H12  H13
CONECT      CAW    4 CAV  NAR  H14  H15
CONECT      CAX    4 NAE  H16  H17  H18
CONECT      NAC    2 CAB  CAI
CONECT      NAE    3 CAF  CAI  CAX
CONECT      NAK    1 CAJ
CONECT      NAR    3 CAO  CAS  CAW
CONECT      NAU    3 CAT  CAV  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAG
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAQ
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAX
CONECT      H19    1 NAU
END   
HET    7LK             43
HETNAM     7LK 1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]
HETNAM   2 7LK pyridine-4-carbonitrile
FORMUL      7LK    C19 H19 N5

RESIDUE   7LL     37
CONECT      C1     3 C2   C6   C
CONECT      O1     1 C6
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C9   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C1   O1   N
CONECT      C      3 C1   C5   O
CONECT      O      2 C    H6
CONECT      N      3 C6   N1   H7
CONECT      N1     2 N    C7
CONECT      C7     3 N1   C8   H8
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 O2   C8   C10
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C8   C12  C14
CONECT      C17    3 C12  C16  H11
CONECT      C16    3 C17  C15  H12
CONECT      C15    3 C16  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      H1     1 C2
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 O
CONECT      H7     1 N
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C17
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C14
END   
HET    7LL             37
HETNAM     7LL 2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene
HETNAM   2 7LL ]benzohydrazide
FORMUL      7LL    C18 H14 N2 O3

RESIDUE   7LM    109
CONECT      C5     4 C6   C4   O5   H1
CONECT      C6     4 C5   O6   H2   H3
CONECT      C2     4 C1   C3   O2   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      CAA    4 CAB  H6   H7   H8
CONECT      CAB    4 CAA  CAC  H9   H10
CONECT      CAC    4 CAB  CAD  H11  H12
CONECT      CAD    4 CAC  CAE  H13  H14
CONECT      CAE    4 CAD  CAF  H15  H16
CONECT      CAF    4 CAE  CAG  H17  H18
CONECT      CAG    4 CAF  CAH  H19  H20
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  H21
CONECT      CAK    4 NAJ  CAL  CAY  H22
CONECT      CAL    4 CAK  O1   H23  H24
CONECT      O1     2 CAL  C1
CONECT      C1     4 C2   O1   O5   H25
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H26
CONECT      O4     2 C4   H27
CONECT      C3     4 C2   C4   O3   H28
CONECT      O3     2 C3   H29
CONECT      O2     2 C2   H30
CONECT      CAY    4 CAK  OAZ  CBA  H31
CONECT      OAZ    2 CAY  H32
CONECT      CBA    4 CAY  OBB  CBC  H33
CONECT      OBB    2 CBA  H34
CONECT      CBC    4 CBA  CBD  H35  H36
CONECT      CBD    4 CBC  CBE  H37  H38
CONECT      CBE    4 CBD  CBF  H39  H40
CONECT      CBF    4 CBE  CBG  H41  H42
CONECT      CBG    4 CBF  CBH  H43  H44
CONECT      CBH    4 CBG  CBI  H45  H46
CONECT      CBI    4 CBH  CBJ  H47  H48
CONECT      CBJ    4 CBI  CBK  H49  H50
CONECT      CBK    4 CBJ  CBL  H51  H52
CONECT      CBL    4 CBK  CBM  H53  H54
CONECT      CBM    4 CBL  CBN  H55  H56
CONECT      CBN    4 CBM  CBO  H57  H58
CONECT      CBO    3 CBN  CBP  CBT
CONECT      CBP    3 CBO  CBQ  H59
CONECT      CBQ    3 CBP  CBR  H60
CONECT      CBR    3 CBQ  CBS  H61
CONECT      CBS    3 CBR  CBT  H62
CONECT      CBT    3 CBO  CBS  H63
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAE
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAF
CONECT      H19    1 CAG
CONECT      H20    1 CAG
CONECT      H21    1 NAJ
CONECT      H22    1 CAK
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 C1
CONECT      H26    1 O6
CONECT      H27    1 O4
CONECT      H28    1 C3
CONECT      H29    1 O3
CONECT      H30    1 O2
CONECT      H31    1 CAY
CONECT      H32    1 OAZ
CONECT      H33    1 CBA
CONECT      H34    1 OBB
CONECT      H35    1 CBC
CONECT      H36    1 CBC
CONECT      H37    1 CBD
CONECT      H38    1 CBD
CONECT      H39    1 CBE
CONECT      H40    1 CBE
CONECT      H41    1 CBF
CONECT      H42    1 CBF
CONECT      H43    1 CBG
CONECT      H44    1 CBG
CONECT      H45    1 CBH
CONECT      H46    1 CBH
CONECT      H47    1 CBI
CONECT      H48    1 CBI
CONECT      H49    1 CBJ
CONECT      H50    1 CBJ
CONECT      H51    1 CBK
CONECT      H52    1 CBK
CONECT      H53    1 CBL
CONECT      H54    1 CBL
CONECT      H55    1 CBM
CONECT      H56    1 CBM
CONECT      H57    1 CBN
CONECT      H58    1 CBN
CONECT      H59    1 CBP
CONECT      H60    1 CBQ
CONECT      H61    1 CBR
CONECT      H62    1 CBS
CONECT      H63    1 CBT
END   
HET    7LM            109
HETNAM     7LM N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd
HETNAM   2 7LM roxy-16-phenylhexadecan-2-yl]octanamide
FORMUL      7LM    C36 H63 N1 O9

RESIDUE   7LN     65
CONECT      N26    2 C26  H26
CONECT      C26    3 N26  C25  N27
CONECT      C25    3 C26  S21  C24
CONECT      S21    2 C25  C22
CONECT      C22    3 S21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C25  C23  H24
CONECT      N27    3 C26  C31  H27
CONECT      C31    3 N27  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C36  C34  C37
CONECT      C37    4 C35  O38 H371 H372
CONECT      O38    2 C37  C20
CONECT      C20    4 O38  C21  C19  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C19    4 C20  O18 H191 H192
CONECT      O18    2 C19  C17
CONECT      C17    4 O18  C15 H171 H172
CONECT      C15    3 C17  C14  C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  N07
CONECT      N07    2 C11  C06
CONECT      C06    3 N07  N06  C05
CONECT      N06    3 C06 H061 H062
CONECT      C05    3 C06  S01  C04
CONECT      S01    2 C05  C02
CONECT      C02    3 S01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C05  C03  H04
CONECT      H26    1 N26
CONECT      H27    1 N27
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H061    1 N06
CONECT     H062    1 N06
CONECT      H04    1 C04
CONECT      H02    1 C02
CONECT      H03    1 C03
END   
HET    7LN             65
HETNAM     7LN N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl
HETNAM   2 7LN benzene-3,1-diyl)}dithiophene-2-carboximidamide
FORMUL      7LN    C27 H29 N5 O2 S2

RESIDUE   7LO     85
CONECT      C2     3 N3   N2   N1
CONECT      C5     3 C6   N7   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   H6
CONECT      C8     3 N9   N7   H81
CONECT      O6G    1 C6G
CONECT      C6G    3 O6G  N1G  C5G
CONECT      N1G    3 C6G  C2G  HBM
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G  H8P  HBN
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C6G  C4G  N7G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  HBI
CONECT      N9G    3 C4G  C8G  C1P
CONECT      C1P    4 N9G  O4P  C2P  HBT
CONECT      O4P    2 C1P  C4P
CONECT      C2P    4 C1P  O2P  C3P  HBV
CONECT      O2P    2 C2P  HBU
CONECT      C3P    4 C2P  O3P  C4P  HBX
CONECT      O3P    2 C3P  HBW
CONECT      C4P    4 O4P  C3P  C5P  HBY
CONECT      C5P    4 C4P  O5P  HBZ  H8N
CONECT      O5P    2 C5P  PA
CONECT      PA     4 O5P  OA2  OA1  OAB
CONECT      OA2    1 PA
CONECT      OA1    2 PA   H1
CONECT      OAB    2 PA   PB
CONECT      PB     4 OAB  OB   SEB  OBC
CONECT      OB     1 PB
CONECT      SEB    2 PB   H2
CONECT      OBC    2 PB   PC
CONECT      PC     4 OBC  OC1  OC2  O5'
CONECT      OC1    2 PC   H3
CONECT      OC2    1 PC
CONECT      O5'    2 PC   C5'
CONECT      C5'    4 O5'  C4'  H5V  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H8O
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2'  H2V  H2W  HAI
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C8   C1'  C4
CONECT      N7     3 C5   C8   CBG
CONECT      CBG    4 N7   H8L  H8M  HBG
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   H22  H21
CONECT      N1     2 C2   C6
CONECT      H6     1 O6
CONECT      H81    1 C8
CONECT      HBM    1 N1G
CONECT      H8P    1 N2G
CONECT      HBN    1 N2G
CONECT      HBI    1 C8G
CONECT      HBT    1 C1P
CONECT      HBV    1 C2P
CONECT      HBU    1 O2P
CONECT      HBX    1 C3P
CONECT      HBW    1 O3P
CONECT      HBY    1 C4P
CONECT      HBZ    1 C5P
CONECT      H8N    1 C5P
xxCONECT      H1     1 OA1
CONECT      H2     1 SEB
xxCONECT      H3     1 OC1
CONECT      H5V    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H8O    1 O3'
CONECT      H2'    1 C2'
CONECT      H2V    1 CM2
CONECT      H2W    1 CM2
CONECT      HAI    1 CM2
CONECT      H1'    1 C1'
CONECT      H8L    1 CBG
CONECT      H8M    1 CBG
CONECT      HBG    1 CBG
CONECT      H22    1 N2
CONECT      H21    1 N2
END   
HET    7LO             85
HETNAM     7LO [[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxi
HETNAM   2 7LO danyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-y
HETNAM   3 7LO l]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [
HETNAM   4 7LO (2~{R},3~{S},4~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-p
HETNAM   5 7LO urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen
HETNAM   6 7LO  phosphate
FORMUL      7LO    C22 H32 N10 O17 P3 Se1 1+

RESIDUE   7LP    104
CONECT      C2     4 C1   C3   H1   H2
CONECT      C1     4 C2   C20  H3   H4
CONECT      O1     1 C21
CONECT      C7     4 C6   H5   H6   H7
CONECT      C6     4 C7   C5   H8   H9
CONECT      C5     4 C6   C4   H10  H11
CONECT      C4     4 C5   C3   H12  H13
CONECT      C3     4 C2   C4   H14  H15
CONECT      C20    3 C1   O    N2
CONECT      O      1 C20
CONECT      C27    4 C28  C26  N2   H16
CONECT      C28    4 C27  O4   H17  H18
CONECT      O4     2 C28  C31
CONECT      C31    4 O4   O9   C32  H19
CONECT      O9     2 C31  C30
CONECT      C30    4 O9   C29  C34  H20
CONECT      C29    4 C30  O8   H21  H22
CONECT      O8     2 C29  H23
CONECT      C34    4 C30  O7   C33  H24
CONECT      O7     2 C34  H25
CONECT      C33    4 C34  O6   C32  H26
CONECT      O6     2 C33  H27
CONECT      C32    4 C31  C33  O5   H28
CONECT      O5     2 C32  H29
CONECT      C26    4 C27  O3   C25  H30
CONECT      O3     2 C26  H31
CONECT      C25    4 C26  O2   C24  H32
CONECT      O2     2 C25  H33
CONECT      C24    4 C25  C23  H34  H35
CONECT      C23    4 C24  C22  H36  H37
CONECT      C22    4 C23  C21  H38  H39
CONECT      C21    3 O1   C22  N1
CONECT      N1     3 C21  C19  H40
CONECT      C19    4 N1   C18  H41  H42
CONECT      C18    4 C19  C17  H43  H44
CONECT      C17    4 C18  C16  H45  H46
CONECT      C16    4 C17  C15  H47  H48
CONECT      C15    4 C16  C14  H49  H50
CONECT      C14    4 C15  C13  H51  H52
CONECT      C13    3 C14  C8   C12
CONECT      C8     3 C13  C9   H53
CONECT      C9     3 C8   C10  H54
CONECT      C10    3 C9   C11  H55
CONECT      C11    3 C10  C12  H56
CONECT      C12    3 C13  C11  H57
CONECT      N2     3 C20  C27  H58
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C31
CONECT      H20    1 C30
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 O8
CONECT      H24    1 C34
CONECT      H25    1 O7
CONECT      H26    1 C33
CONECT      H27    1 O6
CONECT      H28    1 C32
CONECT      H29    1 O5
CONECT      H30    1 C26
CONECT      H31    1 O3
CONECT      H32    1 C25
CONECT      H33    1 O2
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H40    1 N1
CONECT      H41    1 C19
CONECT      H42    1 C19
CONECT      H43    1 C18
CONECT      H44    1 C18
CONECT      H45    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C16
CONECT      H48    1 C16
CONECT      H49    1 C15
CONECT      H50    1 C15
CONECT      H51    1 C14
CONECT      H52    1 C14
CONECT      H53    1 C8
CONECT      H54    1 C9
CONECT      H55    1 C10
CONECT      H56    1 C11
CONECT      H57    1 C12
CONECT      H58    1 N2
END   
HET    7LP            104
HETNAM     7LP (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylh
HETNAM   2 7LP exyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxym
HETNAM   3 7LP ethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide
FORMUL      7LP    C34 H58 N2 O10

RESIDUE   7LQ     22
CONECT      O4     2 C4   H1
CONECT      C4     4 O4   C3   C5   H2
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C7   H6
CONECT      C7     4 C1   C5   H7   H8
CONECT      C5     4 C4   C7   C6   H9
CONECT      C6     4 C5   O6   H10  H11
CONECT      O6     2 C6   H12
CONECT      H1     1 O4
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 O6
END   
HET    7LQ             22
HETNAM     7LQ (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2
HETNAM   2 7LQ -diol
FORMUL      7LQ    C7 H12 O3

RESIDUE   7LR     49
CONECT      N3     3 C4   C7   H1
CONECT      C4     3 N3   N5   N24
CONECT      C6     3 C17  N2   C11
CONECT      C7     3 N3   C13  C9
CONECT      C8     4 N2   C12  H2   H3
CONECT      C10    3 C22  N18  O21
CONECT      C13    3 C7   C19  H4
CONECT      C17    3 C6   C16  H5
CONECT      C20    3 C26  C11  CL1
CONECT      C22    4 C10  C16  H6   H7
CONECT      C26    3 C20  C16  H8
CONECT      S1     4 N2   O14  O15  C27
CONECT      N2     3 C6   C8   S1
CONECT      N5     2 C4   C9
CONECT      C9     3 C7   N5   C25
CONECT      C11    3 C6   C20  H10
CONECT      C12    3 C8   O23  N28
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C16    3 C17  C22  C26
CONECT      N18    3 C10  C19  H11
CONECT      C19    3 C13  N18  C29
CONECT      O21    1 C10
CONECT      O23    1 C12
CONECT      N24    3 C4   H12  H13
CONECT      C25    3 C9   C29  H14
CONECT      C27    4 S1   H15  H16  H17
CONECT      N28    3 C12  H18  H19
CONECT      C29    3 C19  C25  H20
CONECT      CL1    1 C20
CONECT      H1     1 N3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H10    1 C11
CONECT      H11    1 N18
CONECT      H12    1 N24
CONECT      H13    1 N24
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 N28
CONECT      H19    1 N28
CONECT      H20    1 C29
END   
HET    7LR             49
HETNAM     7LR N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoet
HETNAM   2 7LR hyl)-methylsulfonylamino]-5-chlorophenyl]acetamide
FORMUL      7LR    C18 H19 Cl1 N6 O4 S1

RESIDUE   7LS     56
CONECT      C1     3 C6   N1   C12
CONECT      C2     3 C3   C11  N1
CONECT      C3     3 C2   C7   C8
CONECT      C4     3 O1   N3   N4
CONECT      O1     1 C4
CONECT      C5     3 C6   C14  H1
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C3   C6   O2
CONECT      O2     1 C7
CONECT      C8     3 C3   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C2   C10  H5
CONECT      N1     3 C1   C2   H6
CONECT      C12    3 C1   C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C5   C13  N2
CONECT      N2     3 C14  C15  H9
CONECT      C15    3 N2   C16  N3
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  N4   H11
CONECT      N3     2 C4   C15
CONECT      N4     3 C4   C17  C18
CONECT      C18    4 N4   O3   C23  H12
CONECT      O3     2 C18  C19
CONECT      C19    4 O3   C20  C21  H13
CONECT      C20    4 C19  O4   H14  H15
CONECT      O4     2 C20  H16
CONECT      C21    4 C19  O5   C22  H17
CONECT      O5     2 C21  H18
CONECT      C22    4 C21  O6   C23  H19
CONECT      O6     2 C22  H20
CONECT      C23    4 C18  C22  O7   H21
CONECT      O7     2 C23  H22
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N1
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N2
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 O4
CONECT      H17    1 C21
CONECT      H18    1 O5
CONECT      H19    1 C22
CONECT      H20    1 O6
CONECT      H21    1 C23
CONECT      H22    1 O7
END   
HET    7LS             56
HETNAM     7LS 2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl
HETNAM   2 7LS )-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimi
HETNAM   3 7LS din-4-yl]amino]-10~{H}-acridin-9-one
FORMUL      7LS    C23 H22 N4 O7

RESIDUE   7LT    104
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N1   H5   H6
CONECT      C7     4 C8   C16  N2   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C10  C14  N3
CONECT      C16    3 C7   O1   N3
CONECT      C19    4 C20  C22  N4   H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    3 C20  O3   N
CONECT      C22    4 C19  C23  H19  H20
CONECT      C24    3 C23  C25  H21
CONECT      C27    3 C28  C26  C29
CONECT      C30    4 C31  C29  H22  H23
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C34  C36  H27
CONECT      CL1    1 C41
CONECT      C41    3 CL1  C40  C42
CONECT      C40    3 C41  C39  H28
CONECT      C39    3 C40  C38  H29
CONECT      C42    3 C41  C43  H30
CONECT      C43    3 C42  C38  H31
CONECT      C38    3 C39  C43  C37
CONECT      C37    4 C38  C4   H32  H33
CONECT      C4     4 C37  N1   C5   H34
CONECT      N1     3 C3   C4   H35
CONECT      C5     4 C4   C6   H37  H38
CONECT      C6     3 C5   O    N2
CONECT      O      1 C6
CONECT      N2     3 C7   C6   H39
CONECT      O1     1 C16
CONECT      N3     3 C15  C16  C17
CONECT      C17    4 N3   C18  H40  H41
CONECT      C18    3 C17  O2   N4
CONECT      O2     1 C18
CONECT      N4     3 C19  C18  H42
CONECT      O3     1 C21
CONECT      N      3 C1   C21  C
CONECT      C      4 N    H43  H44  H45
CONECT      C23    3 C22  C24  C28
CONECT      C28    3 C27  C23  H46
CONECT      C26    3 C27  CL   C25
CONECT      CL     1 C26
CONECT      C25    3 C24  C26  H47
CONECT      C29    4 C27  C30  H48  H49
CONECT      C36    3 C31  C35  H50
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C40
CONECT      H29    1 C39
CONECT      H30    1 C42
CONECT      H31    1 C43
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C4
CONECT      H35    1 N1
CONECT      H37    1 C5
CONECT      H38    1 C5
CONECT      H39    1 N2
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 N4
CONECT      H43    1 C
CONECT      H44    1 C
CONECT      H45    1 C
CONECT      H46    1 C28
CONECT      H47    1 C25
CONECT      H48    1 C29
CONECT      H49    1 C29
CONECT      H50    1 C36
END   
HET    7LT            104
HETNAM     7LT (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)
HETNAM   2 7LT phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4
HETNAM   3 7LT ,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(2
HETNAM   4 7LT 5),21,23-triene-3,7,15,26-tetrone
FORMUL      7LT    C44 H49 Cl2 N5 O4

RESIDUE   7LU     30
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C15  C18
CONECT      C15    3 C16  C14 H151
CONECT      C18    3 C16  C19 H181
CONECT      C19    3 C18  O20  C21
CONECT      O20    2 C19 H201
CONECT      C21    3 C19  C02  C14
CONECT      C02    3 C21  O01  C03
CONECT      O01    1 C02
CONECT      C14    3 C15  C21  O13
CONECT      O13    2 C14  C04
CONECT      C04    3 O13  C03  C05
CONECT      C03    3 C02  C04 H031
CONECT      C05    3 C04  C12  C06
CONECT      C12    3 C05  C10 H121
CONECT      C10    3 C12  O11  C08
CONECT      O11    2 C10 H111
CONECT      C08    3 C10  O09  C07
CONECT      O09    2 C08 H091
CONECT      C07    3 C08  C06 H071
CONECT      C06    3 C05  C07 H061
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H201    1 O20
CONECT     H031    1 C03
CONECT     H121    1 C12
CONECT     H111    1 O11
CONECT     H091    1 O09
CONECT     H071    1 C07
CONECT     H061    1 C06
END   
HET    7LU             30
HETNAM     7LU 2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chro
HETNAM   2 7LU men-4-one
FORMUL      7LU    C15 H9 Cl1 O5

RESIDUE   7LV     64
CONECT      C1     4 N    H1   H2   H3
CONECT      C2     4 C3   N    H4   H5
CONECT      C3     4 C2   C4   C8   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   N1   C7   H11
CONECT      O1     2 C23  H12
CONECT      N1     3 C6   C19  C9
CONECT      C7     4 C6   C8   H13  H14
CONECT      C8     4 C3   C7   H15  H16
CONECT      N2     3 C11  C10  C9
CONECT      CL1    1 C24
CONECT      C24    3 CL1  C23  C25
CONECT      C23    3 O1   C24  C22
CONECT      C22    3 C23  CL   C21
CONECT      CL     1 C22
CONECT      C21    3 C22  C20  H17
CONECT      C25    3 C24  C20  H18
CONECT      C20    3 C21  C25  C17
CONECT      C17    3 C20  C16  N4
CONECT      C16    3 C17  C15  H19
CONECT      C15    3 C16  C14  H20
CONECT      N4     2 C17  C18
CONECT      C18    3 N4   C14  C19
CONECT      C14    3 C15  C18  N3
CONECT      N3     2 C14  C13
CONECT      C13    3 N3   C12  H21
CONECT      C19    3 N1   C18  C12
CONECT      C12    3 C13  C19  C11
CONECT      C11    4 N2   C12  H22  H23
CONECT      C10    4 N2   H24  H25  H26
CONECT      C9     3 N1   N2   O
CONECT      O      1 C9
CONECT      N      3 C1   C2   C
CONECT      C      4 N    H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 O1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C21
CONECT      H18    1 C25
CONECT      H19    1 C16
CONECT      H20    1 C15
CONECT      H21    1 C13
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    7LV             64
HETNAM     7LV 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethyla
HETNAM   2 7LV mino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,
HETNAM   3 7LV 4-c][1,5]naphthyridin-2(1H)-one
FORMUL      7LV    C26 H29 Cl2 N5 O2

RESIDUE   7LW     94
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N1   H5   H6
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C7     4 C8   C16  N2   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C10  C14  N3
CONECT      C16    3 C7   O1   N3
CONECT      C19    4 C20  C22  N4   H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    3 C20  O3   N
CONECT      C22    4 C19  C23  H19  H20
CONECT      C24    3 C23  C25  H21
CONECT      C27    3 C28  CL   C26
CONECT      C30    3 C31  C35  C29
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C32  C34  S
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C30  C34  H25
CONECT      S      4 O4   O5   C33  C36
CONECT      C36    4 S    H26  H27  H28
CONECT      C29    4 C30  C4   H29  H30
CONECT      C4     4 C29  N1   C5   H31
CONECT      N1     3 C3   C4   H32
CONECT      C5     4 C4   C6   H34  H35
CONECT      C6     3 C5   O    N2
CONECT      O      1 C6
CONECT      N2     3 C7   C6   H36
CONECT      O1     1 C16
CONECT      N3     3 C15  C16  C17
CONECT      C17    4 N3   C18  H37  H38
CONECT      C18    3 C17  O2   N4
CONECT      O2     1 C18
CONECT      N4     3 C19  C18  H39
CONECT      O3     1 C21
CONECT      N      3 C1   C21  C
CONECT      C      4 N    H40  H41  H42
CONECT      C23    3 C22  C24  C28
CONECT      C28    3 C27  C23  H43
CONECT      CL     1 C27
CONECT      C26    3 C27  CL1  C25
CONECT      CL1    1 C26
CONECT      C25    3 C24  C26  H44
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C4
CONECT      H32    1 N1
CONECT      H34    1 C5
CONECT      H35    1 C5
CONECT      H36    1 N2
CONECT      H37    1 C17
CONECT      H38    1 C17
CONECT      H39    1 N4
CONECT      H40    1 C
CONECT      H41    1 C
CONECT      H42    1 C
CONECT      H43    1 C28
CONECT      H44    1 C25
END   
HET    7LW             94
HETNAM     7LW (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-
HETNAM   2 7LW methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-
HETNAM   3 7LW pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-trie
HETNAM   4 7LW ne-3,7,15,26-tetrone
FORMUL      7LW    C37 H43 Cl2 N5 O6 S1

RESIDUE   7LX     46
CONECT      C4     3 C8   C1   H1
CONECT      C6     3 C2   O10  O11
CONECT      C7     3 C3   C12  O13
CONECT      C8     3 C4   C12  H2
CONECT      C15    3 C21  C9   H3
CONECT      C17    4 O13  H4   H5   H6
CONECT      C20    4 C19  H7   H8   H9
CONECT      C21    3 C15  C22  C26
CONECT      C22    3 C21  C18  C25
CONECT      C24    3 C26  N23  H10
CONECT      C26    3 C21  C24  H11
CONECT      C1     3 C4   C2   C3
CONECT      C2     4 C6   C1   N5   H12
CONECT      C3     3 C7   C1   H13
CONECT      N5     3 C2   C9   H14
CONECT      C9     3 C15  N5   C14
CONECT      O10    1 C6
CONECT      O11    2 C6   H15
CONECT      C12    3 C7   C8   O16
CONECT      O13    2 C7   C17
CONECT      C14    3 C9   C18  H16
CONECT      O16    2 C12  C19
CONECT      C18    3 C22  C14  H17
CONECT      C19    4 C20  O16  H18  H19
CONECT      N23    2 C24  C25
CONECT      C25    3 C22  N23  H20
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 N5
CONECT      H15    1 O11
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C25
END   
HET    7LX             46
HETSYN     7LX 2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)a
HETSYN   2 7LX cetic acid
HETNAM     7LX (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-
HETNAM   2 7LX ylamino)ethanoic acid
FORMUL      7LX    C20 H20 N2 O4

RESIDUE   7LY     59
CONECT      C1     3 C2   N    C10
CONECT      O1     2 C16  C17
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   N1   H5   H6
CONECT      C7     4 C8   N1   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      N      3 C1   C    H11
CONECT      C      3 N    O    C11
CONECT      O      1 C
CONECT      N1     3 C6   C7   H12
CONECT      C9     3 C4   C8   C10
CONECT      N2     3 C25  N3   H14
CONECT      C21    3 C20  C22  H15
CONECT      C10    3 C1   C9   H16
CONECT      C12    3 C13  C11  H17
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 O1   C15  C11
CONECT      C17    4 O1   C18  H20  H21
CONECT      C18    3 C17  C19  C23
CONECT      C11    3 C    C12  C16
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C21  C19  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C18  C22  H25
CONECT      C24    3 C14  C25  C26
CONECT      C25    3 N2   C24  H26
CONECT      C26    3 C24  N3   H27
CONECT      N3     2 N2   C26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 N
CONECT      H12    1 N1
CONECT      H14    1 N2
CONECT      H15    1 C21
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 C26
END   
HET    7LY             59
HETNAM     7LY 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro
HETNAM   2 7LY -1H-3-benzazepin-7-yl)benzamide
FORMUL      7LY    C27 H26 N4 O2

RESIDUE   7LZ     90
CONECT      C1     3 C2   O1   O21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   C61  H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   H71
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O1     1 C1
CONECT      O9     2 C9   H91
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13  C27  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  H57
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    4 C14  C16  H56  H54
CONECT      C16    4 C15  C17  C29  H16
CONECT      C17    4 C16  C18  H53  H52
CONECT      C18    4 C17  C19  H49  H48
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  H47
CONECT      C20    4 C19  C21  C30  H20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C1   C21
CONECT      C22    4 C21  C23  C31  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  H27  H28
CONECT      C61    4 C6   H29  H30  H31
CONECT      C27    4 C12  H32  H33  H34
CONECT      C28    4 C14  H35  H36  H37
CONECT      C29    4 C16  H38  H39  H40
CONECT      C30    4 C20  H41  H42  H43
CONECT      C31    4 C22  H44  H45  H46
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H71    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H91    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H57    1 O13
CONECT      H14    1 C14
CONECT      H56    1 C15
CONECT      H54    1 C15
CONECT      H16    1 C16
CONECT      H53    1 C17
CONECT      H52    1 C17
CONECT      H49    1 C18
CONECT      H48    1 C18
CONECT      H19    1 C19
CONECT      H47    1 O19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C61
CONECT      H30    1 C61
CONECT      H31    1 C61
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 C31
END   
HET    7LZ             90
HETNAM     7LZ (3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15
HETNAM   2 7LZ ~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hex
HETNAM   3 7LZ a-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-t
HETNAM   4 7LZ etrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one
FORMUL      7LZ    C32 H52 O6

RESIDUE   7M0     14
CONECT      C1     3 C2   C4   BR1
CONECT      C2     3 C1   C3   BR2
CONECT      C3     3 C2   C7   H1
CONECT      C4     3 C1   C6   H2
CONECT      N5     3 C6   N9   H3
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   N9
CONECT      N9     2 N5   N8
CONECT      BR1    1 C1
CONECT      BR2    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N5
END   
HET    7M0             14
HETSYN     7M0 DIBROMO-2-BENZOTRIAZOLE
HETNAM     7M0 5,6-DIBROMOBENZOTRIAZOLE
FORMUL      7M0    C6 H3 Br2 N3

RESIDUE   7M1     48
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C05
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C07  H3
CONECT      C05    3 C02  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  C23
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  S11  C21
CONECT      S11    4 C10  O12  O19  O20
CONECT      O12    2 S11  C13
CONECT      C13    3 O12  C14  C18
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C13  C17  H11
CONECT      O19    1 S11
CONECT      O20    1 S11
CONECT      C21    3 C10  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C08  C22  C24
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  O28  C29
CONECT      O28    2 C27  H16
CONECT      C29    3 C27  C30  H17
CONECT      C30    3 C24  C29  H18
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 O28
CONECT      H17    1 C29
CONECT      H18    1 C30
END   
HET    7M1             48
HETNAM     7M1 phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfo
HETNAM   2 7M1 nate
FORMUL      7M1    C24 H18 O5 S1

RESIDUE   7M2     32
CONECT      N18    2 C19  C17
CONECT      C19    3 N18  C14  H1
CONECT      C17    3 N18  C16  H2
CONECT      C16    3 C17  C15  H3
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C19  C15  C02
CONECT      C02    4 C14  N01  C03  H5
CONECT      N01    3 C02  C13  H6
CONECT      C03    3 C02  N07  C04
CONECT      C13    3 N01  C08  C12
CONECT      C08    3 C13  N07  C09
CONECT      N07    3 C03  C08  C06
CONECT      C09    3 C08  C10  H7
CONECT      C06    3 N07  C05  H8
CONECT      C05    3 C06  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C10    3 C09  C11  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      H1     1 C19
CONECT      H2     1 C17
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C02
CONECT      H6     1 N01
CONECT      H7     1 C09
CONECT      H8     1 C06
CONECT      H9     1 C05
CONECT      H10    1 C04
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
END   
HET    7M2             32
HETNAM     7M2 (4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxa
HETNAM   2 7M2 line
FORMUL      7M2    C16 H13 N3

RESIDUE   7M3     44
CONECT      N02    3 C02 H021 H022
CONECT      C02    3 N02  N01  C03
CONECT      N01    2 C02  C10
CONECT      C10    3 N01  C05  C09
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C10  C08  H09
CONECT      C11    4 C08  O12 H111 H112
CONECT      O12    2 C11  C25
CONECT      C25    3 O12  C24  C26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  C27
CONECT      C27    4 C21  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT      H03    1 C03
CONECT      H09    1 C09
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    7M3             44
HETNAM     7M3 7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-
HETNAM   2 7M3 amine
FORMUL      7M3    C19 H21 N3 O1

RESIDUE   7M4     66
CONECT      C01    3 C02  C05  C07
CONECT      C02    4 C01  C03  O05  H2
CONECT      C03    4 C02  C04  S01  H3
CONECT      C04    4 C03  C06  H4   H5
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O05  H7
CONECT      C07    3 C01  C09  C13
CONECT      C08    3 C05  C14  C18
CONECT      C09    3 C07  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  C19
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C07  C12  H11
CONECT      C14    3 C08  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  O01
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C08  C17  H15
CONECT      O01    2 C16  H16
CONECT      C19    3 C11  H17  C1
CONECT      C25    3 C26  C30  O04
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  BR1
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C25  C29  H23
CONECT      BR1    1 C28
CONECT      O05    2 C02  C06
CONECT      S01    4 C03  O06  O07  O04
CONECT      O06    1 S01
CONECT      O07    1 S01
CONECT      O04    2 C25  S01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O01
CONECT      H17    1 C19
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      C1     3 C19  C2   H18
CONECT      C2     4 C1   C3   H19  H24
CONECT      C3     4 C2   C4   H25  H26
CONECT      C4     4 C3   C5   H27  H28
CONECT      C5     3 C4   O1   O2
CONECT      O1     1 C5
CONECT      O2     2 C5   H29
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 O2
END   
HET    7M4             66
HETNAM     7M4 6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydr
HETNAM   2 7M4 oxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex
HETNAM   3 7M4 -5-enoic acid
FORMUL      7M4    C30 H27 Br1 O7 S1

RESIDUE   7M5     30
CONECT      C11    3 C12  C20  N10
CONECT      C12    3 C11  C14  H1
CONECT      C14    3 C12  C16  H2
CONECT      C16    3 C14  C18  H3
CONECT      C18    3 C16  C20  H4
CONECT      C20    3 C11  C18  N05
CONECT      C21    3 C22  C29  C09
CONECT      C22    3 C21  C24  H5
CONECT      N28    2 C29  C26
CONECT      C29    3 C21  N28  H6
CONECT      C26    3 N28  C24  H7
CONECT      C24    3 C22  C26  H8
CONECT      C09    3 C21  C06  N10
CONECT      C06    3 C09  C07  N05
CONECT      C07    3 C06  C02  H9
CONECT      C02    3 C07  C03  H10
CONECT      C03    3 C02  N05  H11
CONECT      N05    3 C20  C06  C03
CONECT      N10    2 C11  C09
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C22
CONECT      H6     1 C29
CONECT      H7     1 C26
CONECT      H8     1 C24
CONECT      H9     1 C07
CONECT      H10    1 C02
CONECT      H11    1 C03
END   
HET    7M5             30
HETNAM     7M5 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline
FORMUL      7M5    C16 H11 N3

RESIDUE   7M6     26
CONECT      C1     3 C2   S1   C4
CONECT      C2     3 C1   N1   C7
CONECT      N1     3 C2   C3   C8
CONECT      C3     4 N1   N2   H1   H2
CONECT      N2     3 C3   S1   H3
CONECT      S1     4 C1   N2   O1   O2
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   H6
CONECT      CL1    1 C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     4 N1   C9   H7   H8
CONECT      C9     4 C8   F1   H9   H10
CONECT      F1     1 C9
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
END   
HET    7M6             26
HETNAM     7M6 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiad
HETNAM   2 7M6 iazine 1,1-dioxide
FORMUL      7M6    C9 H10 Cl1 F1 N2 O2 S1

RESIDUE   7M7     48
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C05
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C07  H3
CONECT      C05    3 C02  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  C24
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  S11  C22
CONECT      S11    4 C10  O12  O20  O21
CONECT      O12    2 S11  C13
CONECT      C13    3 O12  C14  C19
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  BR1  C18
CONECT      BR1    1 C16
CONECT      C18    3 C16  C19  H9
CONECT      C19    3 C13  C18  H10
CONECT      O20    1 S11
CONECT      O21    1 S11
CONECT      C22    3 C10  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C08  C23  C25
CONECT      C25    3 C24  C26  C31
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  O29  C30
CONECT      O29    2 C28  H15
CONECT      C30    3 C28  C31  H16
CONECT      C31    3 C25  C30  H17
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 O29
CONECT      H16    1 C30
CONECT      H17    1 C31
END   
HET    7M7             48
HETNAM     7M7 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4
HETNAM   2 7M7 '-sulfonate
FORMUL      7M7    C24 H17 Br1 O5 S1

RESIDUE   7M8     55
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C24
CONECT      C4     3 C3   C10  C5
CONECT      C8     4 C9   C7   H3   H4
CONECT      C9     4 C8   O    H5   H6
CONECT      C10    3 C4   C11  C13
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C6   H8
CONECT      C13    3 C10  N    O2
CONECT      C14    3 C15  C19  N
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  N2
CONECT      C18    3 C17  C19  N1
CONECT      C19    3 C14  C18  H10
CONECT      C20    3 N1   O1   N2
CONECT      C21    4 N2   H11  H12  H13
CONECT      C24    3 C3   O3   N
CONECT      O3     1 C24
CONECT      N      3 C13  C14  C24
CONECT      O2     1 C13
CONECT      C6     3 C12  C7   C5
CONECT      C7     4 C8   C6   H14  H15
CONECT      O      2 C9   H16
CONECT      C5     3 C4   C6   C
CONECT      C      3 C1   C5   H17
CONECT      N1     3 C18  C20  C22
CONECT      C22    4 N1   H18  H19  H20
CONECT      O1     1 C20
CONECT      N2     3 C17  C20  C21
CONECT      C23    4 C15  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 O
CONECT      H17    1 C
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
END   
HET    7M8             55
HETNAM     7M8 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene
HETNAM   2 7M8 -benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
FORMUL      7M8    C25 H23 N3 O4

RESIDUE   7M9     38
CONECT      N01    3 C02  C05  C06
CONECT      C02    3 N01  C03  C16
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 N01  C04  H3
CONECT      C06    3 N01  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C06  C10  N12
CONECT      N12    2 C11  C16
CONECT      C13    3 C15  C16  C22
CONECT      C14    3 C21  C22  C23
CONECT      C15    3 C13  O17  C24
CONECT      C16    3 C02  N12  C13
CONECT      O17    2 C15  H8
CONECT      C18    3 C19  C21  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C22  H11
CONECT      C21    3 C14  C18  H12
CONECT      C22    3 C13  C14  C20
CONECT      C23    3 C14  C24  H13
CONECT      C24    3 C15  C23  H14
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 O17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    7M9             38
HETNAM     7M9 1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol
FORMUL      7M9    C21 H14 N2 O1

RESIDUE   7MA     58
CONECT      C10    3 C05  C09  H1
CONECT      C13    4 N14  C11  H2   H3
CONECT      C15    3 C20  N14  C16
CONECT      C20    3 C15  C19  H4
CONECT      C22    4 O21  H5   H6   H7
CONECT      C26    3 C31  C27  S23
CONECT      C28    3 C29  C27  H8
CONECT      C32    4 C31  H9   H10  H11
CONECT      C31    3 C26  C32  C30
CONECT      C30    3 C31  C29  H12
CONECT      C29    3 C28  C30  H13
CONECT      C27    3 C26  C28  H14
CONECT      S23    4 C26  O24  O25  N14
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      N14    3 C13  C15  S23
CONECT      C16    3 C15  N17  H15
CONECT      N17    2 C16  C18
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 N17  C19  O21
CONECT      O21    2 C22  C18
CONECT      C11    3 C13  O12  N03
CONECT      O12    1 C11
CONECT      N03    3 C11  C02  C04
CONECT      C02    4 N03  C01  H17  H18
CONECT      C01    4 C02  H19  H20  H21
CONECT      C04    4 N03  C05  H22  H23
CONECT      C05    3 C10  C04  C06
CONECT      C09    3 C10  C08  H24
CONECT      C08    3 C09  N07  H25
CONECT      N07    2 C08  C06
CONECT      C06    3 C05  N07  H26
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C28
CONECT      H9     1 C32
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C30
CONECT      H13    1 C29
CONECT      H14    1 C27
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C01
CONECT      H20    1 C01
CONECT      H21    1 C01
CONECT      H22    1 C04
CONECT      H23    1 C04
CONECT      H24    1 C09
CONECT      H25    1 C08
CONECT      H26    1 C06
END   
HET    7MA             58
HETNAM     7MA N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulf
HETNAM   2 7MA onyl-amino]-N-(pyridin-3-ylmethyl)ethanamide
FORMUL      7MA    C23 H26 N4 O4 S1

RESIDUE   7MB     33
CONECT      O1     1 C7
CONECT      C1     3 N    O    N1
CONECT      C2     4 C3   C6   N1   H1
CONECT      O2     2 C3   H2
CONECT      C3     4 C2   O2   C4   N
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   N3   H5
CONECT      C6     4 C2   C5   N2   H6
CONECT      C7     3 O1   C8   N2
CONECT      C8     3 C7   C9   N3
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  N3   BR
CONECT      N      3 C1   C3   C
CONECT      C      4 N    H9   H10  H11
CONECT      O      1 C1
CONECT      N1     3 C1   C2   H12
CONECT      N2     3 C6   C7   H13
CONECT      N3     3 C5   C8   C11
CONECT      BR     1 C11
CONECT      H1     1 C2
CONECT      H2     1 O2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N1
CONECT      H13    1 N2
END   
HET    7MB             33
HETNAM     7MB Agelastatin A
FORMUL      7MB    C12 H13 Br1 N4 O3

RESIDUE   7MC     67
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   C36  HN
CONECT      O      1 C
CONECT      P      4 N8   O1P  O31  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    P    HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O31    2 P    C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34 HN35 HN3A
CONECT      C36    3 N    C37  O38
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O38    1 C36
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOD1    1 OD1
END   
HET    7MC             67
HETNAM     7MC 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopro
HETNAM   2 7MC poxy)phosphoryl]adenosine
FORMUL      7MC    C19 H29 N8 O10 P1

RESIDUE   7MD     62
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      P      4 N8   O1P  O31  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    P    HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O31    2 P    C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34 HN35 HN3A
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOD1    1 OD1
END   
HET    7MD             62
HETNAM     7MD 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosph
HETNAM   2 7MD oryl]adenosine
FORMUL      7MD    C17 H27 N8 O9 P1

RESIDUE   7ME     27
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     4 C6   C4A  H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C13  H7
CONECT      C8     4 C7   C8A  H8   H8A
CONECT      C13    4 C7   H13 H13A H13B
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
END   
HET    7ME             27
HETNAM     7ME (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
FORMUL      7ME    C9 H14 N4

RESIDUE   7MF     40
CONECT      C10    3 C11  C9   H8
CONECT      O2     2 C16  H19
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C7   H10
CONECT      C15    4 C13  C17  H15  H16
CONECT      C13    4 C15  C6   H12  H11
CONECT      C14    4 C16  C5   H14  H13
CONECT      O1     2 C16  H18
CONECT      C16    4 O2   C14  O1   C17
CONECT      C17    4 C15  C16  N1   H17
CONECT      C1     3 C2   C6   BR1
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C14  C4   C6
CONECT      C6     3 C13  C1   C5
CONECT      C7     3 C12  C4   C8
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C10  C8   H7
CONECT      N1     4 C17  H3   H2   H1
CONECT      BR1    1 C1
CONECT      H8     1 C10
CONECT      H19    1 O2
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H18    1 O1
CONECT      H17    1 C17
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H3     1 N1
CONECT      H2     1 N1
CONECT      H1     1 N1
END   
HET    7MF             40
HETNAM     7MF [(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-
HETNAM   2 7MF tetrahydrobenzo[7]annulen-7-yl]azanium
FORMUL      7MF    C17 H19 Br1 N1 O2 1+

RESIDUE   7MG     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   C5   CM7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM7    4 N7  HM71 HM72 HM73
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
END   
HET    7MG             43
HETNAM     7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7MG    C11 H18 N5 O8 P1

RESIDUE   7MH     19
CONECT      C7     4 C5   H1   H2   H3
CONECT      C5     3 C7   C4   N1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C6   C2
CONECT      C6     4 C3   H5   H6   H7
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   S1   N1
CONECT      S1     1 C1
CONECT      N1     3 C5   C1   O1
CONECT      O1     2 N1   H9
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C2
CONECT      H9     1 O1
END   
HET    7MH             19
HETNAM     7MH 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione
FORMUL      7MH    C7 H9 N1 O1 S1

RESIDUE   7MI     68
CONECT      OBE    1 CBD
CONECT      CBD    3 OBE  CAL  CAP
CONECT      CAL    4 CBD  CAO  CAQ  CAK
CONECT      CAO    4 CAL  H1   H2   H3
CONECT      CAQ    3 CAL  CAR  CAM
CONECT      CAR    3 CAQ  H5   H6
CONECT      CAM    4 CAQ  CAH  H8   H9
CONECT      CAH    4 CAM  CAC  CAG  H10
CONECT      CAC    4 CAH  CAI  CAD  CAB
CONECT      CAI    4 CAC  H11  H12  H13
CONECT      CAD    4 CAC  CAA  H14  H15
CONECT      CAA    4 CAD  CAU  H16  H17
CONECT      CAU    3 CAA  OAV  CAS
CONECT      OAV    1 CAU
CONECT      CAS    4 CAU  CAE  CAZ  CAB
CONECT      CAE    4 CAS  H18  H19  H20
CONECT      CAZ    4 CAS  H21  H22  H23
CONECT      CAB    4 CAC  CAS  CAX  H24
CONECT      CAX    3 CAB  OAT  CAF
CONECT      OAT    1 CAX
CONECT      CAF    4 CAX  OAY  CAG  H25
CONECT      OAY    2 CAF  H26
CONECT      CAG    4 CAH  CAF  CAW  CAK
CONECT      CAW    4 CAG  H27  H28  H29
CONECT      CAK    4 CAL  CAG  CBA  H30
CONECT      CBA    3 CAK  OBC  OBB
CONECT      OBC    1 CBA
CONECT      OBB    2 CBA  CAP
CONECT      CAP    4 CBD  OBB  CAN  CAJ
CONECT      CAN    4 CAP  H31  H32  H33
CONECT      CAJ    3 CAP  OBF  OBG
CONECT      OBF    1 CAJ
CONECT      OBG    2 CAJ  CBH
CONECT      CBH    4 OBG  H34  H35  H36
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAD
CONECT      H15    1 CAD
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAE
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 CAZ
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CAB
CONECT      H25    1 CAF
CONECT      H26    1 OAY
CONECT      H27    1 CAW
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAK
CONECT      H31    1 CAN
CONECT      H32    1 CAN
CONECT      H33    1 CAN
CONECT      H34    1 CBH
CONECT      H35    1 CBH
CONECT      H36    1 CBH
END   
HET    7MI             68
HETSYN     7MI methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-5-hydroxy-2,4
HETSYN   2 7MI b,7,7,10a,12a-hexamethyl-12-methylene-1,4,6,8-tetraoxoh
HETSYN   3 7MI exadecahydro-2H-n aphtho[1,2-h]isochromene-2-carboxylat
HETSYN   4 7MI e
HETNAM     7MI methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,
HETNAM   2 7MI 12a-hexamethyl-12-methylidene-5-oxidanyl-1,4,6,8-tetrak
HETNAM   3 7MI is(oxidanylidene) -5,6a,9,10,10b,11-hexahydro-4aH-napht
HETNAM   4 7MI ho[1,2-h]isochromene-2-carboxylate
FORMUL      7MI    C26 H34 O8

RESIDUE   7MJ     47
CONECT      C23    3 C22  C24  H1
CONECT      C22    3 C23  C21  H2
CONECT      C24    3 C23  C25  H3
CONECT      C5     3 C6   C4   H4
CONECT      C6     3 C5   C7   H5
CONECT      C21    3 C22  C20  H6
CONECT      C25    3 C24  C20  H7
CONECT      C4     3 C5   C3   H8
CONECT      C7     3 C6   C8   H9
CONECT      C20    3 C21  C25  C19
CONECT      C3     3 C4   C8   N2
CONECT      C8     3 C7   C3   O9
CONECT      C15    3 C13  N16  N26
CONECT      C18    3 C19  N17  N26
CONECT      C27    3 C11  N2   O28
CONECT      C13    3 C15  N12  O14
CONECT      C10    4 C11  O9   H10  H11
CONECT      C11    4 C27  C10  N12  H12
CONECT      C1     4 N2   H13  H14  H15
CONECT      C19    4 C20  C18  H16  H17
CONECT      N16    3 C15  N17  H18
CONECT      N17    2 C18  N16
CONECT      N26    2 C15  C18
CONECT      N2     3 C3   C27  C1
CONECT      N12    3 C13  C11  H19
CONECT      O28    1 C27
CONECT      O14    1 C13
CONECT      O9     2 C8   C10
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C21
CONECT      H7     1 C25
CONECT      H8     1 C4
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N16
CONECT      H19    1 N12
END   
HET    7MJ             47
HETNAM     7MJ 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-
HETNAM   2 7MJ benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
FORMUL      7MJ    C20 H19 N5 O3

RESIDUE   7MK     30
CONECT      C1     3 C3   C4   H1
CONECT      C10    4 C11  C8   H9   H10
CONECT      C11    4 C10  C9   N1   H11
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C1   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C2   C5   H4
CONECT      C7     4 C4   C9   H6   H5
CONECT      C8     4 C10  C5   H8   H7
CONECT      C9     4 C11  C7   O1   O2
CONECT      N1     4 C11  H15  H16  H14
CONECT      O1     2 C9   H12
CONECT      O2     2 C9   H13
CONECT      H1     1 C1
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H12    1 O1
CONECT      H13    1 O2
CONECT      H14    1 N1
END   
HET    7MK             30
HETNAM     7MK [(7~{S})-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]an
HETNAM   2 7MK nulen-7-yl]azanium
FORMUL      7MK    C11 H16 N1 O2 1+

RESIDUE   7ML     40
CONECT      C1     3 C2   C6   H1
CONECT      C10    3 C11  C13  C7
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C8   H8
CONECT      C13    4 C10  C15  H10  H9
CONECT      C14    4 C11  C16  H12  H11
CONECT      C15    4 C13  C17  O1   O2
CONECT      C16    4 C14  C17  H13  H14
CONECT      C17    4 C15  C16  N1   H15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C10  C6   C9
CONECT      C8     3 C12  C9   H6
CONECT      C9     3 C7   C8   H7
CONECT      N1     4 C17  H19  H20  H18
CONECT      O1     2 C15  H16
CONECT      O2     2 C15  H17
CONECT      H1     1 C1
CONECT      H8     1 C12
CONECT      H10    1 C13
CONECT      H9     1 C13
CONECT      H12    1 C14
CONECT      H11    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H19    1 N1
CONECT      H20    1 N1
CONECT      H16    1 O1
CONECT      H17    1 O2
CONECT      H18    1 N1
END   
HET    7ML             40
HETNAM     7ML [(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrob
HETNAM   2 7ML enzo[7]annulen-7-yl]azanium
FORMUL      7ML    C17 H20 N1 O2 1+

RESIDUE   7MM    123
CONECT      C1     4 C    C2   H2   H3
CONECT      N3     3 C31  C19  C20
CONECT      C12    4 C11  C34  C13  H19
CONECT      C18    4 S    C31  C19  H24
CONECT      C21    4 C22  C20  H28  H27
CONECT      C22    4 C21  C25  H30  H29
CONECT      C25    4 C22  N4   H36  H35
CONECT      C28    4 C29  C27  H42  H41
CONECT      C35    4 C36  N1   H53  H54
CONECT      C36    4 C35  C8   H55  H56
CONECT      C40    4 N5   C39  H64  H63
CONECT      C42    3 C43  C41  H65
CONECT      C44    3 C45  C43  H67
CONECT      C46    3 C45  C41  H68
CONECT      F      1 C45
CONECT      C45    3 C44  C46  F
CONECT      C43    3 C42  C44  H66
CONECT      C41    3 C42  C46  C7
CONECT      C7     4 C41  C37  C    C8
CONECT      C37    4 C7   N5   H57  H58
CONECT      N5     3 C40  C37  C38
CONECT      C39    4 C40  C38  H62  H61
CONECT      C38    4 N5   C39  H60  H59
CONECT      C      4 C1   C7   C4   H
CONECT      C4     4 C    N    C3   H1
CONECT      N      3 C4   C5   H8
CONECT      C5     3 N    O1   O
CONECT      O1     1 C5
CONECT      O      2 C5   C6
CONECT      C6     4 O    H9   H10  H11
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C1   C3   H4   H5
CONECT      C8     4 C36  C7   C9   H12
CONECT      N1     3 C35  C10  C11
CONECT      C10    4 N1   C9   H15  H16
CONECT      C9     4 C8   C10  H14  H13
CONECT      C11    4 C12  N1   H17  H18
CONECT      C34    4 C12  N2   H51  H52
CONECT      N2     3 C34  C13  C14
CONECT      C13    4 C12  N2   H21  H20
CONECT      C14    3 N2   C33  C15
CONECT      C33    3 C14  C32  H50
CONECT      C32    3 C33  C17  H49
CONECT      C17    3 C32  C16  S
CONECT      C16    3 C17  C15  H23
CONECT      C15    3 C14  C16  H22
CONECT      S      4 C18  C17  O3   O4
CONECT      O3     1 S
CONECT      O4     1 S
CONECT      C31    4 N3   C18  H48  H47
CONECT      C19    4 N3   C18  H26  H25
CONECT      C20    3 N3   C21  O2
CONECT      O2     1 C20
CONECT      N4     3 C25  C30  C26
CONECT      C30    4 N4   C29  H46  H45
CONECT      C29    4 C28  C30  H44  H43
CONECT      C27    4 C28  C26  H40  H39
CONECT      C26    4 N4   C27  H38  H37
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H19    1 C12
CONECT      H24    1 C18
CONECT      H28    1 C21
CONECT      H27    1 C21
CONECT      H30    1 C22
CONECT      H29    1 C22
CONECT      H36    1 C25
CONECT      H35    1 C25
CONECT      H42    1 C28
CONECT      H41    1 C28
CONECT      H53    1 C35
CONECT      H54    1 C35
CONECT      H55    1 C36
CONECT      H56    1 C36
CONECT      H64    1 C40
CONECT      H63    1 C40
CONECT      H65    1 C42
CONECT      H67    1 C44
CONECT      H68    1 C46
CONECT      H66    1 C43
CONECT      H57    1 C37
CONECT      H58    1 C37
CONECT      H62    1 C39
CONECT      H61    1 C39
CONECT      H60    1 C38
CONECT      H59    1 C38
CONECT      H      1 C
CONECT      H1     1 C4
CONECT      H8     1 N
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H12    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H14    1 C9
CONECT      H13    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H51    1 C34
CONECT      H52    1 C34
CONECT      H21    1 C13
CONECT      H20    1 C13
CONECT      H50    1 C33
CONECT      H49    1 C32
CONECT      H23    1 C16
CONECT      H22    1 C15
CONECT      H48    1 C31
CONECT      H47    1 C31
CONECT      H26    1 C19
CONECT      H25    1 C19
CONECT      H46    1 C30
CONECT      H45    1 C30
CONECT      H44    1 C29
CONECT      H43    1 C29
CONECT      H40    1 C27
CONECT      H39    1 C27
CONECT      H38    1 C26
CONECT      H37    1 C26
END   
HET    7MM            123
HETNAM     7MM methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluoroph
HETNAM   2 7MM enyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azeti
HETNAM   3 7MM din-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin
HETNAM   4 7MM -4-yl]ethyl}cyclopentyl]carbamate
FORMUL      7MM    C45 H65 F1 N6 O5 S1

RESIDUE   7MN     53
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   C4A  H
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     3 C2   C6   H19
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H20
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   NE1  HB   HBA
CONECT      CG     4 CD1  CD2  HG   H21
CONECT      O1P    2 P   HO1P
CONECT      C2A    4 C2   H2A H2AA  H22
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      C4A    3 N    C4   H4A
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H5A H5AA
CONECT      CD1    4 CG   NE1  HD1  H23
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CB   CD1  CE2
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
xxCONECT     HO1P    1 O1P
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
xxCONECT     HO3P    1 O3P
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      H      1 N
CONECT      H19    1 N1
CONECT      H20    1 O3
CONECT      H21    1 CG
CONECT      H22    1 C2A
CONECT      H23    1 CD1
END   
HET    7MN             53
HETNAM     7MN (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethy
HETNAM   2 7MN lidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   3 7MN din-4(1H)-ylidene}methanaminium
FORMUL      7MN    C19 H23 N3 O7 P1 1+

RESIDUE   7MP     51
CONECT      OAK    1 CAH
CONECT      CAH    3 OAK  NAG  NAI
CONECT      NAG    3 CAH  CAT  C4
CONECT      CAT    4 NAG HAT1 HAT2 HAT3
CONECT      C4     3 NAG  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAS  N1
CONECT      NAS    3 C2  HAS1 HAS2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   CAJ
CONECT      CAJ    3 C5   NAI  HAJ
CONECT      NAI    3 CAH  CAJ  CAL
CONECT      CAL    3 NAI  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  CAP
CONECT      CAR    4 CAQ HAR1 HAR2 HAR3
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAO  CAM  NAU
CONECT      NAU    3 CAN  CAV HNAU
CONECT      CAV    3 NAU  OAW  CAX
CONECT      OAW    1 CAV
CONECT      CAX    3 CAV  CBC  CAY
CONECT      CBC    3 CAX  CBB  HBC
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBC  CBA  CBD
CONECT      CBD    4 CBB  FBE  FBF  FBG
CONECT      FBE    1 CBD
CONECT      FBF    1 CBD
CONECT      FBG    1 CBD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      H6     1 C6
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT     HNAU    1 NAU
CONECT      HBC    1 CBC
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
END   
HET    7MP             51
HETNAM     7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BEN
HETNAM   2 7MP ZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRI
HETNAM   3 7MP MIDIN-1-IUM
FORMUL      7MP    C22 H18 F3 N6 O2 1+

RESIDUE   7MQ    112
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C11
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C3     3 C2   C3M  C4
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    7MQ            112
HETNAM     7MQ MENAQUINONE-7 (ALTERED)
FORMUL      7MQ    C46 H64 O2

RESIDUE   7MR     42
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAR  HAG
CONECT      CAR    3 CAG  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAI  CAS  OAU
CONECT      OAU    2 CAT  CAV
CONECT      CAV    3 OAU  CAJ  CAW
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAL  HAX
CONECT      CAL    3 CAK  CAX  SAM
CONECT      SAM    4 CAL  OAY  OAC  CAN
CONECT      OAY    1 SAM
CONECT      OAC    1 SAM
CONECT      CAN    4 SAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP  NAZ  CAE
CONECT      CAP    4 CAO  FBA  FAF  FAQ
CONECT      FBA    1 CAP
CONECT      FAF    1 CAP
CONECT      FAQ    1 CAP
CONECT      NAZ    3 CAO HAZ1 HAZ2
CONECT      CAE    3 CAO  OAB  NAD
CONECT      OAB    1 CAE
CONECT      NAD    3 CAE  OAA HNAD
CONECT      OAA    2 NAD HOAA
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
CONECT     HNAD    1 NAD
CONECT     HOAA    1 OAA
END   
HET    7MR             42
HETNAM     7MR (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPH
HETNAM   2 7MR ENYL)SULFONYL]METHYL}PROPANAMIDE
FORMUL      7MR    C16 H15 F3 N2 O5 S1

RESIDUE   7MS     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   O1
CONECT      C4     4 C3   C5   O2   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C6   C8   H13
CONECT      C8     4 C7   C9   H15  H16
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C9   C11  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  H23
CONECT      O4     2 C20  H25
CONECT      C20    3 O4   O3   C19
CONECT      O3     1 C20
CONECT      C19    4 C20  C18  H26  H27
CONECT      C18    4 C19  C17  H28  H29
CONECT      C17    4 C18  C16  H30  H31
CONECT      C16    3 C17  C15  H32
CONECT      C15    3 C16  C14  H33
CONECT      C14    4 C13  C15  H34  H35
CONECT      O2     2 C4   H36
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H13    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H23    1 C13
CONECT      H25    1 O4
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C16
CONECT      H33    1 C15
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H36    1 O2
CONECT      O1     2 C3   H7
CONECT      H7     1 O1
END   
HET    7MS             56
HETNAM     7MS (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-
HETNAM   2 7MS tetraenoic acid
FORMUL      7MS    C20 H32 O4

RESIDUE   7MT     53
CONECT      C21    3 C20  C22 H211
CONECT      C10    3 C13  C30  N17
CONECT      C11    3 C19  C29  N23
CONECT      C01    4 C03  N02 H012 H011
CONECT      C03    4 C01  N09 H031 H032
CONECT      C04    4 C05  N02 H042 H041
CONECT      C05    4 C04  N06 H051 H052
CONECT      C07    4 C08  N06 H072 H071
CONECT      C08    4 C07  N09 H081 H082
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C18  N17
CONECT      C18    3 C16  O27  O28
CONECT      C19    3 C11  C20 H191
CONECT      C20    3 C21  C19 H201
CONECT      C22    3 C21  C24  N23
CONECT      C24    3 C22  O25  O26
CONECT      C29    4 C11  N09 H292 H291
CONECT      C30    4 C10  N02 H302 H301
CONECT      N02    4 C01  C04  C30  TB
CONECT      N06    4 C05  C07  TB  H061
CONECT      N09    4 C03  C08  C29  TB
CONECT      N17    3 C10  C16  TB
CONECT      N23    3 C11  C22  TB
CONECT      O25    1 C24
CONECT      O26    2 C24  TB
CONECT      O27    2 C18  TB
CONECT      O28    1 C18
CONECT     H211    1 C21
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H061    1 N06
END   
HET    7MT             53
HETNAM     7MT Tb-Xo4
FORMUL      7MT    C20 H23 N5 O4 Tb1 5+

RESIDUE   7MU     18
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  N06  C10
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  CL
CONECT      C10    3 C05  C09  H7
CONECT      CL     1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C10
END   
HET    7MU             18
HETNAM     7MU 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide
FORMUL      7MU    C7 H7 Cl1 N2 O1

RESIDUE   7MV     46
CONECT      C4     4 C1   N1   H1   H2
CONECT      C5     3 C6   C3   H3
CONECT      C6     3 C5   C7   H4
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C5   C1   H5
CONECT      C2     3 C1   C7   H6
CONECT      C19    4 C20  N2   H7   H8
CONECT      C18    3 C17  N2   H9
CONECT      C20    3 C19  C21  C22
CONECT      C23    3 C21  C15  F
CONECT      C21    3 C20  C23  H10
CONECT      C15    3 C23  C8   CL
CONECT      C22    3 C20  C8   H11
CONECT      C17    3 C18  C13  H12
CONECT      C16    3 C11  C14  H13
CONECT      C7     3 C6   C2   H14
CONECT      C8     3 C15  C22  H15
CONECT      C9     3 C10  O    N1
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C16  C10  H16
CONECT      C12    3 C10  C13  H17
CONECT      C13    3 C17  C12  C14
CONECT      C14    3 C16  C13  N2
CONECT      CL     1 C15
CONECT      F      1 C23
CONECT      O      1 C9
CONECT      N1     3 C4   C9   H18
CONECT      N2     3 C19  C18  C14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C17
CONECT      H13    1 C16
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 N1
END   
HET    7MV             46
HETNAM     7MV N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-
HETNAM   2 7MV 5-carboxamide
FORMUL      7MV    C23 H18 Cl1 F1 N2 O1

RESIDUE   7MW     24
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C09
CONECT      C06    3 C05  N07  H6
CONECT      N07    3 C06  C08  H7
CONECT      C08    3 N07  C09  C10
CONECT      C09    3 C05  C08  H8
CONECT      C10    3 C08  O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 O12  H9   H10  H11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C06
CONECT      H7     1 N07
CONECT      H8     1 C09
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
END   
HET    7MW             24
HETNAM     7MW methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
FORMUL      7MW    C9 H11 N1 O3

RESIDUE   7MX     24
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C13
CONECT      C07    3 C06  N08  H6
CONECT      N08    3 C07  C09  C10
CONECT      C09    4 N08  H7   H8   H9
CONECT      C10    3 N08  O11  C12
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  H10
CONECT      C13    3 C06  C12  CL
CONECT      CL     1 C13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C12
END   
HET    7MX             24
HETNAM     7MX ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-c
HETNAM   2 7MX arboxylate
FORMUL      7MX    C9 H10 Cl1 N1 O3

RESIDUE   7MY     66
CONECT      C4     3 C5   N3   NBH
CONECT      C5     3 C4   C6   CBI
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAQ    4 CAM  NBG  H2   H3
CONECT      CAM    4 CAQ  CAN  H4   H5
CONECT      CAN    4 CAM  CAR  H6   H7
CONECT      CAR    4 CAN  NBG  H8   H9
CONECT      NBG    3 CAQ  CAR  CAS
CONECT      CAS    4 NBG  CAX  H11  H12
CONECT      CAX    3 CAS  CAL  CAG
CONECT      CAL    3 CAX  CAZ  H13
CONECT      CAG    3 CAX  CAE  H14
CONECT      CAE    3 CAG  CAI  H15
CONECT      CAI    3 CAE  CAZ  H16
CONECT      CAZ    3 CAL  CAI  NAV
CONECT      NAV    3 CAZ  C2   H17
CONECT      C2     3 N1   N3   NAV
CONECT      CBI    4 C5   CAA  CAB  CAW
CONECT      CAA    4 CBI  H18  H19  H20
CONECT      CAB    4 CBI  H21  H22  H23
CONECT      CAW    3 CBI  OAC  NBH
CONECT      OAC    1 CAW
CONECT      NBH    3 C4   CAW  CBF
CONECT      CBF    4 NBH  CAP  CBB  H24
CONECT      CAP    4 CBF  CAO  H25  H26
CONECT      CAO    4 CAP  CBC  H27  H28
CONECT      CBC    3 CAO  CBB  CAY
CONECT      CBB    3 CBF  CBC  CAJ
CONECT      CAJ    3 CBB  CAF  H29
CONECT      CAF    3 CAJ  CAH  H30
CONECT      CAH    3 CAF  CAY  H31
CONECT      CAY    3 CBC  CAH  OAD
CONECT      OAD    2 CAY  H32
CONECT      H1     1 C6
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAL
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAI
CONECT      H17    1 NAV
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CBF
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H27    1 CAO
CONECT      H28    1 CAO
CONECT      H29    1 CAJ
CONECT      H30    1 CAF
CONECT      H31    1 CAH
CONECT      H32    1 OAD
END   
HET    7MY             66
HETNAM     7MY 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimeth
HETNAM   2 7MY yl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dih
HETNAM   3 7MY ydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
FORMUL      7MY    C28 H31 N5 O2

RESIDUE   7MZ     26
CONECT      C14    3 C13  C15  H1
CONECT      C13    3 C14  N12  H2
CONECT      C11    3 O10  N12  N16
CONECT      C15    3 C14  N16  H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    3 C01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  O10
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C04  C08  H10
CONECT      O10    2 C11  C06
CONECT      N12    2 C13  C11
CONECT      N16    2 C11  C15
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C09
END   
HET    7MZ             26
HETNAM     7MZ 1-(3-pyrimidin-2-yloxyphenyl)ethanone
FORMUL      7MZ    C12 H10 N2 O2

RESIDUE   7N0     20
CONECT      O3     1 C4
CONECT      C4     3 O3   C5   C3
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C3   H5   H6
CONECT      C3     4 C4   C7   C2   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H10
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 O1
END   
HET    7N0             20
HETNAM     7N0 2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid
FORMUL      7N0    C7 H10 O3

RESIDUE   7N1     47
CONECT      CAH    3 CAI  CAM  O0A
CONECT      CAI    3 CAH  CAJ  CAY
CONECT      CAJ    3 CAI  CAK  CBB
CONECT      CAK    3 CAJ  CAL  H1
CONECT      CAL    3 CAK  CAM  F01
CONECT      CAM    3 CAH  CAL  H2
CONECT      CAY    3 CAI  CAZ  H3
CONECT      CAZ    3 CAY  CBA  H4
CONECT      CBA    3 CAZ  CBB  CBC
CONECT      CBB    3 CAJ  CBA  H5
CONECT      CBC    2 CBA  NBD
CONECT      NBD    1 CBC
CONECT      C0P    3 C0O  N0H  H6
CONECT      C00    3 C01  C05  H7
CONECT      C0D    4 C0E  O0B  H8   H9
CONECT      C0E    4 C0D  N0H  H10  H11
CONECT      C0K    3 N0H  N0M  O0Q
CONECT      C0N    3 C0O  N0M  O0S
CONECT      C0O    3 C0P  C0N  H12
CONECT      N0H    3 C0P  C0E  C0K
CONECT      N0M    3 C0K  C0N  H13
CONECT      O0A    2 CAH  C04
CONECT      O0B    2 C0D  C05
CONECT      O0Q    1 C0K
CONECT      O0S    1 C0N
CONECT      C01    3 C00  C02  F02
CONECT      C02    3 C01  C03  H14
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 O0A  C03  C05
CONECT      C05    3 C00  O0B  C04
CONECT      F01    1 CAL
CONECT      F02    1 C01
CONECT      H1     1 CAK
CONECT      H2     1 CAM
CONECT      H3     1 CAY
CONECT      H4     1 CAZ
CONECT      H5     1 CBB
CONECT      H6     1 C0P
CONECT      H7     1 C00
CONECT      H8     1 C0D
CONECT      H9     1 C0D
CONECT      H10    1 C0E
CONECT      H11    1 C0E
CONECT      H12    1 C0O
CONECT      H13    1 N0M
CONECT      H14    1 C02
CONECT      H15    1 C03
END   
HET    7N1             47
HETNAM     7N1 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy
HETNAM   2 7N1 ]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
FORMUL      7N1    C23 H15 F2 N3 O4

RESIDUE   7N2     48
CONECT      N01    3 C02  C05  C06
CONECT      C02    3 N01  C03  C19
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 N01  C04  H3
CONECT      C06    3 N01  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C06  C10  N12
CONECT      N12    3 C11  C19  S20
CONECT      C13    3 C15  C16  C19
CONECT      C14    3 C15  C18  H8
CONECT      C15    3 C13  C14  H9
CONECT      C16    3 C13  N17  H10
CONECT      N17    2 C16  C18
CONECT      C18    3 C14  N17  H11
CONECT      C19    4 C02  N12  C13  H12
CONECT      S20    4 N12  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 S20  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H16
CONECT      C29    4 C27  F30  F31  F32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C28
END   
HET    7N2             48
HETNAM     7N2 (4~{R})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sul
HETNAM   2 7N2 fonyl-4~{H}-pyrrolo[1,2-a]quinoxaline
FORMUL      7N2    C23 H16 F3 N3 O2 S1

RESIDUE   7N3     36
CONECT      O2     1 C2
CONECT      C2     3 O2   C1   N1
CONECT      C1     3 C2   C6   C
CONECT      C6     3 C1   C7   H1
CONECT      C7     3 C6   C5   H2
CONECT      C5     3 C7   C4   H3
CONECT      C4     3 C5   C    H4
CONECT      C      3 C1   C4   N
CONECT      N1     3 C2   C3   H5
CONECT      C3     3 N1   N    S
CONECT      N      2 C    C3
CONECT      S      2 C3   C8
CONECT      C8     4 S    C9   H6   H7
CONECT      C9     3 C8   O    N2
CONECT      O      1 C9
CONECT      N2     3 C9   C10  H8
CONECT      C10    3 N2   S1   C13
CONECT      S1     2 C10  C12
CONECT      C12    3 S1   C11  H9
CONECT      C11    3 C12  C13  H10
CONECT      C13    3 C10  C11  C14
CONECT      C14    3 C13  O1   N3
CONECT      O1     1 C14
CONECT      N3     3 C14  H11  H12
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H5     1 N1
END   
HET    7N3             36
HETNAM     7N3 2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]e
HETNAM   2 7N3 thanoylamino]thiophene-3-carboxamide
FORMUL      7N3    C15 H12 N4 O3 S2

RESIDUE   7N4     29
CONECT      B02    3 O03  C04  H1
CONECT      O03    2 B02  H2
CONECT      C04    3 B02  C05  C19
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  O08  C17
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  C10  H5   H6
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C10  C14  F16
CONECT      F16    1 C15
CONECT      C17    3 C07  CL   C19
CONECT      CL     1 C17
CONECT      C19    3 C04  C17  H11
CONECT      H1     1 B02
CONECT      H2     1 O03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C19
END   
HET    7N4             29
HETNAM     7N4 {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic aci
HETNAM   2 7N4 d
FORMUL      7N4    C13 H11 B1 Cl1 F1 O2

RESIDUE   7N5     19
CONECT      C3     4 C4   C2   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C2     3 C3   C1   O2
CONECT      C6     4 C5   H7   H8   H9
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H10
CONECT      O2     1 C2
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O1B
END   
HET    7N5             19
HETNAM     7N5 2-Ketohexanoic acid
FORMUL      7N5    C6 H10 O3

RESIDUE   7N6     21
CONECT      C5     4 C4   C6   H1   H2
CONECT      C4     4 C5   C3   H3   H4
CONECT      C1     3 O8   C2   O7
CONECT      O8     1 C1
CONECT      O9     2 C2   H5
CONECT      C2     4 C1   O9   C3   H6
CONECT      O7     2 C1   H7
CONECT      C3     4 C4   C2   H8   H9
CONECT      C6     4 C5   H10  H11  H12
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 O9
CONECT      H6     1 C2
CONECT      H7     1 O7
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C6
END   
HET    7N6             21
HETNAM     7N6 (2R)-2-hydroxyhexanoic acid
FORMUL      7N6    C6 H12 O3

RESIDUE   7N7     22
CONECT      C13    3 C12  C14  H1
CONECT      O01    2 B02  H2
CONECT      B02    3 O01  O03  C05
CONECT      O03    2 B02  H3
CONECT      C05    3 B02  C06  C14
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C07  C11
CONECT      C14    3 C13  C05  H9
CONECT      H1     1 C13
CONECT      H2     1 O01
CONECT      H3     1 O03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C14
END   
HET    7N7             22
HETNAM     7N7 naphthalen-2-ylboronic acid
FORMUL      7N7    C10 H9 B1 O2

RESIDUE   7N8     27
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H8
CONECT      CE2    3 CD2  CZ   H9
CONECT      CZ     3 CE2  BZ   CE1
CONECT      BZ     3 CZ   OB1  OB2
CONECT      OB1    2 BZ   H10
CONECT      OB2    2 BZ   H11
CONECT      CE1    3 CZ   CD1  H12
CONECT      CD1    3 CG   CE1  H13
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD2
CONECT      H9     1 CE2
CONECT      H10    1 OB1
CONECT      H11    1 OB2
CONECT      H12    1 CE1
CONECT      H13    1 CD1
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    7N8             27
HETNAM     7N8 4-Borono-L-phenylalanine
FORMUL      7N8    C9 H12 B1 N1 O4

RESIDUE   7N9     22
CONECT      C4     3 C5   CL   C3
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N    H10  H9
CONECT      N      4 C7   HN3  HN2  HN1
CONECT      C      4 O    H3   H5   H4
CONECT      O      2 C    C1
CONECT      CL     1 C4
CONECT      C1     3 C6   O    C2
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C2   H7
CONECT      H8     1 C5
CONECT      H10    1 C7
CONECT      H9     1 C7
CONECT      HN3    1 N
CONECT      HN2    1 N
CONECT      HN1    1 N
CONECT      H3     1 C
CONECT      H5     1 C
CONECT      H4     1 C
CONECT      H6     1 C2
CONECT      H7     1 C3
END   
HET    7N9             22
HETNAM     7N9 (5-chloranyl-2-methoxy-phenyl)methylazanium
FORMUL      7N9    C8 H11 Cl1 N1 O1 1+

RESIDUE   7NA     29
CONECT      C1A    4 O1J  H1A H1AA H1AB
CONECT      C1B    4 C1L  H1B H1BA H1BB
CONECT      O1C    2 C1K HO1C
CONECT      O1D    1 C1K
CONECT      O1E    2 C1N HO1E
CONECT      C1F    3 C1G  C1N  H1F
CONECT      C1G    3 C1F  C1P  H1G
CONECT      C1H    3 C1L  C1M  H1H
CONECT      C1I    3 C1M  C1Q  H1I
CONECT      O1J    2 C1A  C1M
CONECT      C1K    3 O1C  O1D  C1O
CONECT      C1L    3 C1B  C1H  C1P
CONECT      C1M    3 C1H  C1I  O1J
CONECT      C1N    3 O1E  C1F  C1O
CONECT      C1O    3 C1K  C1N  C1Q
CONECT      C1P    3 C1G  C1L  C1Q
CONECT      C1Q    3 C1I  C1O  C1P
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HO1C    1 O1C
CONECT     HO1E    1 O1E
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
END   
HET    7NA             29
HETSYN     7NA 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic ac
HETSYN   2 7NA id
HETNAM     7NA 2-hydroxy-7-methoxy-5-methyl naphthoic acid
FORMUL      7NA    C13 H12 O4

RESIDUE   7NB     75
CONECT      CAA    4 CAB  NAD  H1   H2
CONECT      CAB    4 CAA  OAE  CAC  H3
CONECT      OAE    2 CAB  H4
CONECT      CAC    4 CAB  NAD  H5   H6
CONECT      NAD    3 CAA  CAC  C
CONECT      C      3 NAD  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H7   H8
CONECT      N      3 CA   CAN  CAJ
CONECT      CAN    4 N    CAM  H10  H11
CONECT      CAM    4 CAN  NAL  H12  H13
CONECT      CAJ    4 N    CAK  H14  H15
CONECT      CAK    4 CAJ  NAL  H16  H17
CONECT      NAL    3 CAM  CAK  CAO
CONECT      CAO    3 NAL  CAT  CAP
CONECT      CAT    3 CAO  NAS  H18
CONECT      NAS    3 CAT  CAR  CAW
CONECT      CAP    3 CAO  CAQ  H19
CONECT      CAQ    3 CAP  CAX  CAR
CONECT      CAX    4 CAQ  H20  H21  H22
CONECT      CAR    3 NAS  CAQ  NAU
CONECT      NAU    2 CAR  CAV
CONECT      CAV    3 NAU  CAY  CAW
CONECT      CAY    4 CAV  CAZ  H23  H24
CONECT      CAZ    4 CAY  H25  H26  H27
CONECT      CAW    3 NAS  CAV  NBA
CONECT      NBA    3 CAW  CBB  CBC
CONECT      CBB    4 NBA  H28  H29  H30
CONECT      CBC    3 NBA  NBG  SBD
CONECT      NBG    2 CBC  CBF
CONECT      SBD    2 CBC  CBE
CONECT      CBE    3 SBD  CBI  CBF
CONECT      CBI    2 CBE  N1
CONECT      N1     1 CBI
CONECT      CBF    3 NBG  CBE  CBH
CONECT      CBH    3 CBF  CBJ  CBN
CONECT      CBJ    3 CBH  CBK  H31
CONECT      CBK    3 CBJ  CBL  H32
CONECT      CBL    3 CBK  FBO  CBM
CONECT      FBO    1 CBL
CONECT      CBM    3 CBL  CBN  H33
CONECT      CBN    3 CBH  CBM  H34
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 OAE
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CA
CONECT      H8     1 CA
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAT
CONECT      H19    1 CAP
CONECT      H20    1 CAX
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H23    1 CAY
CONECT      H24    1 CAY
CONECT      H25    1 CAZ
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CBB
CONECT      H29    1 CBB
CONECT      H30    1 CBB
CONECT      H31    1 CBJ
CONECT      H32    1 CBK
CONECT      H33    1 CBM
CONECT      H34    1 CBN
END   
HET    7NB             75
HETNAM     7NB 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-
HETNAM   2 7NB 2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyri
HETNAM   3 7NB din-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole
HETNAM   4 7NB -5-carbonitrile
FORMUL      7NB    C30 H33 F1 N8 O2 S1

RESIDUE   7NC     36
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   C1
CONECT      C3     4 C2   S    H1   H2
CONECT      S      2 C3   C4
CONECT      C4     3 S    N1   N
CONECT      N1     3 C4   C7   H16
CONECT      C7     3 N1   O    C6
CONECT      O      1 C7
CONECT      C6     3 C7   C5   H3
CONECT      N      2 C4   C5
CONECT      C5     3 C6   N    C8
CONECT      C8     4 C5   H5   H6   H7
CONECT      C1     3 C2   C11  C
CONECT      C11    3 C1   C12  H8
CONECT      C12    3 C11  C10  H9
CONECT      C10    3 C12  C9   H10
CONECT      C9     3 C10  C16  C
CONECT      C16    3 C9   C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C    H14
CONECT      C      3 C1   C9   C13
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C10
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H16    1 N1
END   
HET    7NC             36
HETNAM     7NC 4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sul
HETNAM   2 7NC fanyl-1~{H}-pyrimidin-6-one
FORMUL      7NC    C17 H14 N2 O2 S1

RESIDUE   7ND     27
CONECT      BR     1 C02
CONECT      C02    3 BR   C03  C18
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  B05  C09
CONECT      B05    3 C04  O06  O07
CONECT      O06    2 B05  H2
CONECT      O07    2 B05  H3
CONECT      C09    3 C04  C10  H4
CONECT      C10    3 C09  O11  C18
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C12  C16  H9
CONECT      C18    3 C02  C10  H10
CONECT      H1     1 C03
CONECT      H2     1 O06
CONECT      H3     1 O07
CONECT      H4     1 C09
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
END   
HET    7ND             27
HETNAM     7ND (3-bromo-5-phenoxyphenyl)boronic acid
FORMUL      7ND    C12 H10 B1 Br1 O3

RESIDUE   7NF     20
CONECT      O11    1 C47
CONECT      C47    3 O11  C48  OXT
CONECT      C48    3 C47  N9   C49
CONECT      N9     2 C48  C50
CONECT      C50    3 N9   C51  S
CONECT      C51    3 C50  O10  O9
CONECT      O10    1 C51
CONECT      O9     2 C51  C52
CONECT      C52    4 O9   C53  H2   H3
CONECT      C53    4 C52  H4   H5   H6
CONECT      S      2 C50  C49
CONECT      C49    3 C48  S    H7
CONECT      H2     1 C52
CONECT      H3     1 C52
CONECT      H4     1 C53
CONECT      H5     1 C53
CONECT      H6     1 C53
CONECT      H7     1 C49
CONECT      OXT    2 C47  H1
CONECT      H1     1 OXT
END   
HET    7NF             20
HETNAM     7NF 2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
FORMUL      7NF    C7 H7 N1 O4 S1

RESIDUE   7NG     65
CONECT      C13    3 N12  C14  O16
CONECT      C17    3 C8   N18  O19
CONECT      C15    3 C10  C14  H41
CONECT      C20    4 N18  H45  H43  H44
CONECT      C21    3 C22  C10  C26
CONECT      C22    3 C21  C23  H46
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H47
CONECT      C11    3 C10  N12  N34
CONECT      C27    3 C23  O28  N31
CONECT      C33    4 C30  H59  H57  H58
CONECT      C1     3 C2   C6   H37
CONECT      C2     3 C1   C3   F9
CONECT      C3     3 C2   C4   H38
CONECT      C4     3 C3   C5   H39
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H40
CONECT      C7     3 C5   C8   O16
CONECT      C8     3 C17  C7   C14
CONECT      F9     1 C2
CONECT      C10    3 C15  C21  C11
CONECT      N12    2 C13  C11
CONECT      C14    3 C13  C15  C8
CONECT      O16    2 C13  C7
CONECT      N18    3 C17  C20  H42
CONECT      O19    1 C17
CONECT      C25    3 C24  C26  H48
CONECT      C26    3 C21  C25  H49
CONECT      O28    1 C27
CONECT      C29    4 C30  H52  H50  H51
CONECT      C30    4 C33  C29  N31  C32
CONECT      N31    3 C27  C30  H53
CONECT      C32    4 C30  H56  H55  H54
CONECT      N34    3 C11  C35  H60
CONECT      C35    4 N34  C36  H61  H62
CONECT      C36    4 C35  H65  H64  H63
CONECT      H41    1 C15
CONECT      H45    1 C20
CONECT      H43    1 C20
CONECT      H44    1 C20
CONECT      H46    1 C22
CONECT      H47    1 C24
CONECT      H59    1 C33
CONECT      H57    1 C33
CONECT      H58    1 C33
CONECT      H37    1 C1
CONECT      H38    1 C3
CONECT      H39    1 C4
CONECT      H40    1 C6
CONECT      H42    1 N18
CONECT      H48    1 C25
CONECT      H49    1 C26
CONECT      H52    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C29
CONECT      H53    1 N31
CONECT      H56    1 C32
CONECT      H55    1 C32
CONECT      H54    1 C32
CONECT      H60    1 N34
CONECT      H61    1 C35
CONECT      H62    1 C35
CONECT      H65    1 C36
CONECT      H64    1 C36
CONECT      H63    1 C36
END   
HET    7NG             65
HETNAM     7NG 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-f
HETNAM   2 7NG luorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
FORMUL      7NG    C28 H29 F1 N4 O3

RESIDUE   7NH     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 N1   C5   H6
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  C51
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C51    4 C5B  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  O53  N54
CONECT      O53    1 C53
CONECT      N54    3 C53 H541 H542
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    7NH             45
HETNAM     7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL
HETNAM   2 7NH -3-YLMETHYL]-UREA
FORMUL      7NH    C21 H18 N4 O2

RESIDUE   7NI     17
CONECT      N1     3 N2   C8   H11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C9   H31
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H11    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    7NI             17
HETNAM     7NI 7-NITROINDAZOLE
FORMUL      7NI    C7 H5 N3 O2

RESIDUE   7NJ     19
CONECT      BR     1 C02
CONECT      C02    3 BR   C03  C11
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  B05  C09
CONECT      B05    3 C04  O07  O08
CONECT      O07    2 B05  H2
CONECT      O08    2 B05  H3
CONECT      C09    3 C04  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C02  C10  C12
CONECT      C12    4 C11  H6   H7   H8
CONECT      H1     1 C03
CONECT      H2     1 O07
CONECT      H3     1 O08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
END   
HET    7NJ             19
HETNAM     7NJ (3-bromo-4-methylphenyl)boronic acid
FORMUL      7NJ    C7 H8 B1 Br1 O2

RESIDUE   7NL     73
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C10  N3
CONECT      C4     3 N3   N5   O11
CONECT      C6     3 C1   N15  N5
CONECT      C7     3 C1   N8   H1
CONECT      C10    3 C2   C9   F12
CONECT      C13    4 C14  C19  N18  H2
CONECT      C14    4 C13  N15  H3   H4
CONECT      C16    4 C17  N15  H5   H6
CONECT      C17    4 C16  C20  N18  H7
CONECT      C19    4 C13  C20  H8   H9
CONECT      C20    4 C17  C19  H10  H11
CONECT      C21    3 C31  C35  C9
CONECT      C22    4 C23  O11  H12  H13
CONECT      C23    4 C22  C27  C29  N24
CONECT      C25    4 C26  N24  H14  H15
CONECT      C26    4 C25  C27 F262  H16
CONECT      C27    4 C23  C26  H17  H18
CONECT      C28    4 C30  N24  H19  H20
CONECT      C29    4 C23  C30  H21  H22
CONECT      C30    4 C28  C29  H23  H24
CONECT      C31    3 C21  C32  C36
CONECT      C32    3 C31  C33  C39
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  C35  O34
CONECT      C35    3 C21  C34  H26
CONECT      C36    3 C31  C37  H27
CONECT      C37    3 C36  C38  H28
CONECT      C38    3 C37  C39  H29
CONECT      C39    3 C32  C38  H30
CONECT      C9     3 C10  C21  N8
CONECT      F12    1 C10
CONECT      N15    3 C6   C14  C16
CONECT      N18    3 C13  C17  H31
CONECT      N24    3 C23  C25  C28
CONECT      N3     2 C2   C4
CONECT      N5     2 C4   C6
CONECT      N8     2 C7   C9
CONECT      O11    2 C4   C22
CONECT      O34    2 C34  H34
CONECT     F262    1 C26
CONECT      H1     1 C7
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C33
CONECT      H26    1 C35
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 N18
CONECT      H34    1 O34
END   
HET    7NL             73
HETNAM     7NL 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluo
HETNAM   2 7NL ro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(
HETNAM   3 7NL 5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2
HETNAM   4 7NL -ol
FORMUL      7NL    C31 H32 F2 N6 O2

RESIDUE   7NM     32
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C18
CONECT      C03    3 C02  O04  C12
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06  H4   H5
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C06  C10  H10
CONECT      C12    3 C03  C13  H11
CONECT      C13    3 C12  B14  C17
CONECT      B14    3 C13  O15  H12
CONECT      O15    2 B14  H13
CONECT      C17    3 C13  C18  H14
CONECT      C18    3 C02  C17  H15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 B14
CONECT      H13    1 O15
CONECT      H14    1 C17
CONECT      H15    1 C18
END   
HET    7NM             32
HETNAM     7NM [3-(benzyloxy)-4-methylphenyl]borinic acid
FORMUL      7NM    C14 H15 B1 O2

RESIDUE   7NO     54
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H1
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  C
CONECT      C2'    4 C3'  O2'  C1'  H7
CONECT      O2'    2 C2'  H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H10
CONECT      N6     3 C6   H11  H12
CONECT      N      3 CA   H13  H14
CONECT      CA     4 N    CB   C    H16
CONECT      CB     4 CA   CG   H17  H18
CONECT      CG     4 CB   SD   H19  H20
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   H21  H22  H23
CONECT      C      3 O3'  CA   O
CONECT      O      1 C
CONECT      O1     2 P    H24
CONECT      H1     1 C8
CONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C1'
CONECT      H10    1 C2
CONECT      H11    1 N6
CONECT      H12    1 N6
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H16    1 CA
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CG
CONECT      H20    1 CG
CONECT      H21    1 CE
CONECT      H22    1 CE
CONECT      H23    1 CE
CONECT      H24    1 O1
END   
HET    7NO             54
HETNAM     7NO [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxid
HETNAM   2 7NO anyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{S})-2-azany
HETNAM   3 7NO l-4-methylsulfanyl-butanoate
FORMUL      7NO    C15 H23 N6 O8 P S

RESIDUE   7NP     28
CONECT      OAM    1 CAJ
CONECT      CAJ    3 OAM  CAB  CAI
CONECT      CAB    3 CAJ  CAC  CAA
CONECT      CAI    4 CAJ  CAN  CAH  H1
CONECT      CAN    4 CAI  H2   H3   H4
CONECT      CAH    4 CAI  CAG  H5   H6
CONECT      CAG    4 CAH  CAC  H7   H8
CONECT      CAC    3 CAB  CAG  CAD
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAD  CAF  H10
CONECT      CAF    3 CAE  CAA  OAK
CONECT      CAA    3 CAB  CAF  H11
CONECT      OAK    2 CAF  CAL
CONECT      CAL    4 OAK  H12  H13  H14
CONECT      H1     1 CAI
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAA
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAL
END   
HET    7NP             28
HETSYN     7NP Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DI
HETSYN   2 7NP HYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE
HETNAM     7NP (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one
FORMUL      7NP    C12 H14 O2

RESIDUE   7NQ     33
CONECT      C4     3 N1   N2   N3
CONECT      C5     3 C6   N2   O2
CONECT      C6     4 C5   C7   H1   H2
CONECT      C11    3 C10  C12  H3
CONECT      C7     4 C6   H4   H5   H6
CONECT      C8     3 C9   C13  N3
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  C3
CONECT      N1     2 C4   C3
CONECT      N2     3 C4   C5   H10
CONECT      C3     3 C13  N1   O1
CONECT      N3     2 C4   C8
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O1   H14  H15
CONECT      O1     2 C3   C2
CONECT      O2     1 C5
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
END   
HET    7NQ             33
HETNAM     7NQ ~{N}-(4-ethoxyquinazolin-2-yl)propanamide
FORMUL      7NQ    C13 H15 N3 O2

RESIDUE   7NS     27
CONECT      BR     1 C02
CONECT      C02    3 BR   C03  C15
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  B05  C08
CONECT      B05    3 C04  O06  H2
CONECT      O06    2 B05  H3
CONECT      C08    3 C04  C09  H4
CONECT      C09    3 C08  N10  C15
CONECT      N10    3 C09  C11  C14
CONECT      C11    4 N10  C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 N10  C13  H11  H12
CONECT      C15    3 C02  C09  H13
CONECT      H1     1 C03
CONECT      H2     1 B05
CONECT      H3     1 O06
CONECT      H4     1 C08
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
END   
HET    7NS             27
HETNAM     7NS [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
FORMUL      7NS    C10 H13 B1 Br1 N1 O1

RESIDUE   7NT     36
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    3 C02  O04  N05
CONECT      O04    1 C03
CONECT      N05    3 C03  C06 H051
CONECT      C06    3 N05  N07  N20
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  N09  C15
CONECT      N09    3 C08  C10  C14
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 N09  C13 H141 H142
CONECT      C15    3 C08  C16  C19
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  S18 H171
CONECT      S18    2 C17  C19
CONECT      C19    3 C15  S18  N20
CONECT      N20    2 C06  C19
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H051    1 N05
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
END   
HET    7NT             36
HETNAM     7NT ~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propa
HETNAM   2 7NT namide
FORMUL      7NT    C13 H16 N4 O2 S1

RESIDUE   7NU     35
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   C7   H61
CONECT      O6     2 C6   C7
CONECT      C7     4 C6   O6   H8   H9
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      O1     2 C1   C8
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C8   C12  H16
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C13
END   
HET    7NU             35
HETSYN     7NU Phenyl 6,7-dideoxy-6,7-epoxy-beta-D-galacto-heptopyrano
HETSYN   2 7NU side(6D); phenyl 6,7-anhydro-D-glycero-beta-D-galacto-h
HETSYN   3 7NU eptoside; phenyl 6,7-anhydro-D-glycero-D-galacto-heptos
HETSYN   4 7NU ide; phenyl 6,7-anhydro-D-glycero-galacto-heptoside
HETNAM     7NU phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptopyrano
HETNAM   2 7NU side
FORMUL      7NU    C13 H16 O6

RESIDUE   7NV     59
CONECT      C15    3 C16  C3   H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C23    3 C24  C22  H23
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C24    3 C23  C25  H24
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C9     4 N26 H91C H92C H93C
CONECT      C13    4 C18  C2   N25  H13
CONECT      C30    3 C22  C29  C31
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C18    3 C17  C13  C19
CONECT      C22    3 C23  C30  C21
CONECT      C25    3 C24  C29  O26
CONECT      C29    3 C30  C25  O28
CONECT      C2     3 C13  N3   O1
CONECT      C31    3 C30  O33  O32
CONECT      C27    4 O26  O28 H271 H272
CONECT      C12    3 O11  N25  N26
CONECT      C4     4 C5   N3  H41C H42C
CONECT      C19    3 C18  C3   H19
CONECT      C21    4 C22  N26 H211 H212
CONECT      N3     3 C2   C4   HA
CONECT      O33    1 C31
CONECT      O1     1 C2
CONECT      O32    2 C31  H32
CONECT      O26    2 C25  C27
CONECT      O28    2 C29  C27
CONECT      O11    1 C12
CONECT      C3     3 C15  C19  H3
CONECT      N25    3 C13  C12  H25
CONECT      N26    3 C9   C12  C21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H13    1 C13
CONECT      H25    1 N25
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HA     1 N3
CONECT      H32    1 O32
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    7NV             59
HETNAM     7NV 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl
HETNAM   2 7NV ]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carb
HETNAM   3 7NV oxylic acid
FORMUL      7NV    C23 H27 N3 O6

RESIDUE   7NW     14
CONECT      O1     1 C4"
CONECT      C4"    3 O1   C4   OXT
CONECT      C4     3 C4"  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C2"  S1
CONECT      C2"    4 C2   H1   H2   H3
CONECT      S1     2 C2   C5
CONECT      C5     3 C4   S1   H4
CONECT      OXT    2 C4"  H5
CONECT      H1     1 C2"
CONECT      H2     1 C2"
CONECT      H3     1 C2"
CONECT      H4     1 C5
CONECT      H5     1 OXT
END   
HET    7NW             14
HETNAM     7NW 2-methyl-1,3-thiazole-4-carboxylic acid
FORMUL      7NW    C5 H5 N1 O2 S1

RESIDUE   7NX     25
CONECT      C8     3 O8   O7   OXT
CONECT      O8     1 C8
CONECT      O7     2 C8   C7
CONECT      OXT    2 C8   H2
CONECT      H2     1 OXT
CONECT      C7     4 O7   C1   H1   H3
CONECT      C1     4 C7   C2   C6   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C1   C5   H13  H14
CONECT      H1     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
END   
HET    7NX             25
HETNAM     7NX cyclohexylmethyl hydrogen carbonate
FORMUL      7NX    C8 H14 O3

RESIDUE   7NZ     73
CONECT      C10    4 C09  N02  H1   H2
CONECT      C13    3 C06  C14  C27
CONECT      C15    3 C14  C16  F02
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  O02
CONECT      C22    3 C17  C21  H4
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C18  C25  H6
CONECT      C28    4 C01  N06  H7   H8
CONECT      C01    4 C28  C02  F01  H9
CONECT      C02    4 C01  C03  H10  H11
CONECT      C03    4 C02  C04  C31  N06
CONECT      C04    4 C03  O01  H12  H13
CONECT      C05    3 N01  N05  O01
CONECT      C06    3 C13  N01  N02
CONECT      C07    4 C08  N02  H14  H15
CONECT      C08    4 C07  C12  N03  H16
CONECT      C09    4 C10  C11  N03  H17
CONECT      C11    4 C09  C12  H18  H19
CONECT      C12    4 C08  C11  H20  H21
CONECT      C14    3 C13  C15  N05
CONECT      C16    3 C15  C17  N04
CONECT      C18    3 C17  C26  C19
CONECT      C19    3 C20  C18  C23
CONECT      C23    3 C24  C19  H22
CONECT      C25    3 C24  C26  H23
CONECT      C27    3 C13  N04  H24
CONECT      C29    4 C30  N06  H25  H26
CONECT      C30    4 C29  C31  H27  H28
CONECT      C31    4 C03  C30  H29  H30
CONECT      F01    1 C01
CONECT      F02    1 C15
CONECT      N01    2 C05  C06
CONECT      N02    3 C10  C06  C07
CONECT      N03    3 C08  C09  H31
CONECT      N04    2 C16  C27
CONECT      N05    2 C05  C14
CONECT      N06    3 C28  C03  C29
CONECT      O01    2 C04  C05
CONECT      O02    2 C21  H34
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 N03
CONECT      H34    1 O02
END   
HET    7NZ             73
HETNAM     7NZ 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluo
HETNAM   2 7NZ ro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(
HETNAM   3 7NZ 5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2
HETNAM   4 7NZ -ol
FORMUL      7NZ    C31 H32 F2 N6 O2

RESIDUE   7O0     43
CONECT      C2     3 C1   C3   H2
CONECT      C5     3 C6   C4   C19
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C16  C9
CONECT      C11    3 C12  C10  H7
CONECT      C16    3 C8   C17  H12
CONECT      C15    3 C14  C10  H11
CONECT      C14    3 C15  C13  H10
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C11  C13  H8
CONECT      C17    3 C16  C18  H13
CONECT      C      3 O    O1   C1
CONECT      O      1 C
CONECT      C4     3 C5   C3   H3
CONECT      O1     2 C    H
CONECT      C1     3 C2   C    H1
CONECT      C3     3 C2   C4   C21
CONECT      C21    3 C3   C20  H17
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C5   C20  O2
CONECT      O2     2 C19  H15
CONECT      C18    3 C6   C17  H14
CONECT      C9     4 C8   C10  H6   H5
CONECT      C10    3 C11  C15  C9
CONECT      H2     1 C2
CONECT      H4     1 C7
CONECT      H7     1 C11
CONECT      H12    1 C16
CONECT      H11    1 C15
CONECT      H10    1 C14
CONECT      H9     1 C13
CONECT      H8     1 C12
CONECT      H13    1 C17
CONECT      H3     1 C4
CONECT      H      1 O1
CONECT      H1     1 C1
CONECT      H17    1 C21
CONECT      H16    1 C20
CONECT      H15    1 O2
CONECT      H14    1 C18
CONECT      H6     1 C9
CONECT      H5     1 C9
END   
HET    7O0             43
HETNAM     7O0 (~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]p
HETNAM   2 7O0 rop-2-enoic acid
FORMUL      7O0    C22 H18 O3

RESIDUE   7O2     83
CONECT      C1     4 C2   N11  P12  H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 C1   H7   H8
CONECT      C15    4 C16  P12  H10  H11
CONECT      C16    4 C15  C17  C31  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C17  C19  C25  H15
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C6   C4   H16
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C4   C8   H19
CONECT      P12    4 C1   C15  O13  O14
CONECT      O13    2 P12  H20
CONECT      O14    1 P12
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C19  C23  H25
CONECT      C25    3 C18  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    3 C16  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H31
CONECT      C34    4 N33  C35  C42  H32
CONECT      C35    4 C34  C36  H33  H34
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H35
CONECT      C38    3 C37  C39  H36
CONECT      C39    3 C38  C40  H37
CONECT      C40    3 C39  C41  H38
CONECT      C41    3 C36  C40  H39
CONECT      C42    3 C34  N43  O44
CONECT      N43    3 C42  H40  H41
CONECT      O44    1 C42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C6
CONECT      H7     1 N11
CONECT      H8     1 N11
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
xxCONECT      H20    1 O13
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 N33
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C39
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 N43
CONECT      H41    1 N43
END   
HET    7O2             83
HETNAM     7O2 [(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-
HETNAM   2 7O2 propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-a
HETNAM   3 7O2 zanyl-3-phenyl-propyl]phosphinic acid
FORMUL      7O2    C35 H40 N3 O4 P1

RESIDUE   7O3     36
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   N1   C4
CONECT      C7     4 C6   CL   H2   H3
CONECT      C8     3 N2   N1   H4
CONECT      C9     3 C2   N3   N2
CONECT      C10    3 C11  C15  N3
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  O1
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  CL1
CONECT      CL1    1 C15
CONECT      O1     2 C12  H8
CONECT      N3     3 C9   C10  H9
CONECT      N2     2 C8   C9
CONECT      N1     2 C3   C8
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C    N
CONECT      C      3 C1   C5   H11
CONECT      N      3 C5   C6   H12
CONECT      C6     3 C7   N    O
CONECT      O      1 C6
CONECT      CL     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O1
CONECT      H9     1 N3
CONECT      H10    1 C4
CONECT      H11    1 C
CONECT      H12    1 N
END   
HET    7O3             36
HETNAM     7O3 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)ami
HETNAM   2 7O3 no]quinazolin-7-yl]ethanamide
FORMUL      7O3    C16 H12 Cl2 N4 O2

RESIDUE   7O4     19
CONECT      CAD    3 CAA  CAE  H1
CONECT      CAA    3 CAD  CAB  H2
CONECT      CAB    3 CAA  OAC  H3
CONECT      OAC    2 CAB  CAE
CONECT      CAE    3 CAD  OAC  CAG
CONECT      CAG    3 CAE  CAF  NAH
CONECT      CAF    3 CAG  CAJ  H4
CONECT      CAJ    3 CAF  CAL  NAK
CONECT      CAL    3 CAJ  OAI  OAM
CONECT      OAI    1 CAL
CONECT      OAM    2 CAL  H5
CONECT      NAK    3 CAJ  NAH  H6
CONECT      NAH    2 CAG  NAK
CONECT      H1     1 CAD
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAF
CONECT      H5     1 OAM
CONECT      H6     1 NAK
END   
HET    7O4             19
HETNAM     7O4 3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
FORMUL      7O4    C8 H6 N2 O3

RESIDUE   7O5     21
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   NS   H2   H3
CONECT      CA     4 C    CB   N    H4
CONECT      N      3 CA   H5   H6
CONECT      O      1 C
CONECT      S1G    2 C1S  H8
CONECT      C1S    4 S1G  C2S  H9   H10
CONECT      C2S    3 C1S  O2S  NS
CONECT      O2S    1 C2S
CONECT      NS     3 CB   C2S  H11
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CA
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 S1G
CONECT      H9     1 C1S
CONECT      H10    1 C1S
CONECT      H11    1 NS
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    7O5             21
HETNAM     7O5 (2~{S})-2-azanyl-3-(2-sulfanylethanoylamino)propanoic a
HETNAM   2 7O5 cid
FORMUL      7O5    C5 H10 N2 O3 S1

RESIDUE   7O6     52
CONECT      C6     3 N1   C7   C13
CONECT      C5     4 C4   N1   H1   H2
CONECT      C4     4 C5   C3   O7   H3
CONECT      C3     4 C4   C2   O6   H4
CONECT      C2     4 C3   C1   O5   H5
CONECT      C1     4 C2   O4   H6   H7
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H8
CONECT      O3     2 P1   H9
CONECT      O4     2 C1   P1
CONECT      O5     2 C2   H10
CONECT      O6     2 C3   H11
CONECT      O7     2 C4   H12
CONECT      N1     3 C6   C5   C14
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   O10  H14
CONECT      C10    3 C8   C11  C12
CONECT      C11    4 C10  H15  H16  H17
CONECT      C12    3 C10  C13  H18
CONECT      C13    3 C6   C12  N2
CONECT      N2     2 C13  C15
CONECT      C14    3 N1   N3   C15
CONECT      N3     3 C14  C17  H19
CONECT      C15    3 N2   C14  C16
CONECT      C16    3 C15  O8   N4
CONECT      O8     1 C16
CONECT      N4     3 C16  C17  H20
CONECT      C17    3 N3   N4   O9
CONECT      O9     1 C17
CONECT      O10    1 C9
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
xxCONECT      H8     1 O2
xxCONECT      H9     1 O3
CONECT      H10    1 O5
CONECT      H11    1 O6
CONECT      H12    1 O7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 N3
CONECT      H20    1 N4
END   
HET    7O6             52
HETNAM     7O6 [(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(ox
HETNAM   2 7O6 idanylidene)-1~{H}-benzo[g]pteridin-10-ium-10-yl]-2,3,4
HETNAM   3 7O6 -tris(oxidanyl)pentyl] dihydrogen phosphate
FORMUL      7O6    C17 H20 N4 O10 P1 1+

RESIDUE   7O7     88
CONECT      C1     3 N1   N2   S1
CONECT      C2     3 C3   N1   C39
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C39  H3
CONECT      C7     4 C69  O1   O2   H4
CONECT      N1     2 C1   C2
CONECT      N2     3 C1   C79  H5
CONECT      C8     4 C9   O1   H6   H7
CONECT      C06    3 C07  C33  H9
CONECT      C07    3 C06  C08  C32
CONECT      C08    3 C07  C34  H10
CONECT      C10    4 C69  C9   H11  H12
CONECT      C11    4 C59  O2   H13  H14
CONECT      C12    4 C13  N11  H15  H16
CONECT      C13    4 C12  C14  C15  H17
CONECT      C14    4 C13  H18  H19  H20
CONECT      C15    4 C13  H21  H22  H23
CONECT      C16    4 C17  N11  H24  H25
CONECT      C17    4 C16  C19  O18  H26
CONECT      C19    4 C17  C32  N20  H27
CONECT      C21    3 N20  O22  O23
CONECT      C29    4 C36  C79  H28  H29
CONECT      C32    4 C07  C19  H30  H31
CONECT      C33    3 C06  C35  H32
CONECT      C34    3 C08  C35  H33
CONECT      C35    3 C33  C34  H34
CONECT      C36    4 C29  C79  H35  H36
CONECT      C39    3 C2   C6   S1
CONECT      C49    4 C59  C9   O23  H37
CONECT      C59    4 C11  C49  C69  H38
CONECT      C69    4 C7   C10  C59  H39
CONECT      C79    4 N2   C29  C36  H40
CONECT      C9     4 C8   C10  C49  H41
CONECT      N11    3 C12  C16  S8
CONECT      N20    3 C19  C21  H42
CONECT      O1     2 C7   C8
CONECT      O10    1 S8
CONECT      O18    2 C17  H44
CONECT      O2     2 C7   C11
CONECT      O22    1 C21
CONECT      O23    2 C21  C49
CONECT      O9     1 S8
CONECT      S1     2 C1   C39
CONECT      S8     4 C5   N11  O10  O9
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 N2
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H9     1 C06
CONECT      H10    1 C08
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C19
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C49
CONECT      H38    1 C59
CONECT      H39    1 C69
CONECT      H40    1 C79
CONECT      H41    1 C9
CONECT      H42    1 N20
CONECT      H44    1 O18
END   
HET    7O7             88
HETNAM     7O7 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]p
HETNAM   2 7O7 yran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzot
HETNAM   3 7O7 hiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1
HETNAM   4 7O7 -phenylbutan-2-yl}carbamate
FORMUL      7O7    C33 H42 N4 O7 S2

RESIDUE   7O8     28
CONECT      CL     1 C17
CONECT      C17    3 CL   C16  C18
CONECT      C16    3 C17  C15  H1
CONECT      C15    3 C16  C14  H2
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C18  C14  H4
CONECT      C14    3 C15  C19  C13
CONECT      C13    4 C14  S12  H5   H6
CONECT      S12    2 C13  C10
CONECT      C10    3 S12  C9   S11
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H10
CONECT      S11    2 C10  C7
CONECT      C7     3 C8   S11  S1
CONECT      S1     4 C7   O2   O3   N4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   H13  H14
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H8     1 C9
CONECT      H10    1 C8
CONECT      H13    1 N4
CONECT      H14    1 N4
END   
HET    7O8             28
HETNAM     7O8 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonami
HETNAM   2 7O8 de
FORMUL      7O8    C11 H10 Cl1 N1 O2 S3

RESIDUE   7O9     47
CONECT      C      3 C1   O1   O
CONECT      F2     1 C13
CONECT      C13    4 F2   F    F1   C12
CONECT      F      1 C13
CONECT      F1     1 C13
CONECT      C12    3 C13  C11  C14
CONECT      C11    3 C12  C10  H1
CONECT      C10    3 C11  C9   H2
CONECT      C14    3 C12  C15  H3
CONECT      C15    3 C14  C9   H4
CONECT      C9     3 C10  C15  C8
CONECT      C8     3 C9   O5   N
CONECT      O5     1 C8
CONECT      N      3 C8   C7   H5
CONECT      C7     3 N    C6   C16
CONECT      C6     3 C7   C5   H6
CONECT      C16    3 C7   C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C5   H9
CONECT      C5     3 C6   C18  C4
CONECT      C4     4 C5   O4   H10  H11
CONECT      O4     2 C4   C2
CONECT      C2     4 O4   C3   C1   H12
CONECT      C3     3 C2   O3   O2
CONECT      O3     1 C3
CONECT      O2     2 C3   H13
CONECT      C1     4 C    C2   N1   H14
CONECT      N1     3 C1   H15  H16
CONECT      O1     2 C    H18
CONECT      O      1 C
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 N
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C2
CONECT      H13    1 O2
CONECT      H14    1 C1
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H18    1 O1
END   
HET    7O9             47
HETNAM     7O9 (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)pheny
HETNAM   2 7O9 l]carbonylamino]phenyl]methoxy]butanedioic acid
FORMUL      7O9    C19 H17 F3 N2 O6

RESIDUE   7OA     88
CONECT      C06    3 C07  C33  H1
CONECT      C07    3 C06  C08  C32
CONECT      C08    3 C07  C34  H2
CONECT      C1     3 N1   N2   S1
CONECT      C10    4 C69  C9   H3   H4
CONECT      C11    4 C59  O2   H5   H6
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C12  C14  C15  H9
CONECT      C14    4 C13  H10  H11  H12
CONECT      C15    4 C13  H13  H14  H15
CONECT      C16    4 C17  N11  H16  H17
CONECT      C17    4 C16  C19  O18  H18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C2     3 C3   C39  N1
CONECT      C21    3 N20  O22  O23
CONECT      C29    4 C36  C79  H20  H21
CONECT      C3     3 C2   C4   H22
CONECT      C32    4 C07  C19  H23  H24
CONECT      C33    3 C06  C35  F1
CONECT      C34    3 C08  C35  F2
CONECT      C35    3 C33  C34  H25
CONECT      C36    4 C29  C79  H26  H27
CONECT      C39    3 C2   C6   S1
CONECT      C4     3 C3   C5   H28
CONECT      C49    4 C59  C9   O23  H29
CONECT      C5     3 C4   C6   S8
CONECT      C59    4 C11  C49  C69  H30
CONECT      C6     3 C39  C5   H31
CONECT      C69    4 C10  C59  C7   H32
CONECT      C7     4 C69  O1   O2   H33
CONECT      C79    4 C29  C36  N2   H34
CONECT      C8     4 C9   O1   H35  H36
CONECT      C9     4 C10  C49  C8   H38
CONECT      F1     1 C33
CONECT      F2     1 C34
CONECT      N1     2 C1   C2
CONECT      N11    3 C12  C16  S8
CONECT      N2     3 C1   C79  H39
CONECT      N20    3 C19  C21  H40
CONECT      O1     2 C7   C8
CONECT      O10    1 S8
CONECT      O18    2 C17  H42
CONECT      O2     2 C11  C7
CONECT      O22    1 C21
CONECT      O23    2 C21  C49
CONECT      O9     1 S8
CONECT      S1     2 C1   C39
CONECT      S8     4 C5   N11  O10  O9
CONECT      H1     1 C06
CONECT      H2     1 C08
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C3
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C4
CONECT      H29    1 C49
CONECT      H30    1 C59
CONECT      H31    1 C6
CONECT      H32    1 C69
CONECT      H33    1 C7
CONECT      H34    1 C79
CONECT      H35    1 C8
CONECT      H36    1 C8
CONECT      H38    1 C9
CONECT      H39    1 N2
CONECT      H40    1 N20
CONECT      H42    1 O18
END   
HET    7OA             88
HETNAM     7OA (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]p
HETNAM   2 7OA yran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzot
HETNAM   3 7OA hiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difl
HETNAM   4 7OA uorophenyl)-3-hydroxybutan-2-yl]carbamate
FORMUL      7OA    C33 H40 F2 N4 O7 S2

RESIDUE   7OB     42
CONECT      C8     3 C4   C9   C15
CONECT      N2     3 C14  C16  C15
CONECT      N1     3 C9   C14  C10
CONECT      C7     3 C6   C2   H2
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C8   C5   C3
CONECT      O2     1 C9
CONECT      C9     3 C8   N1   O2
CONECT      C14    3 N2   N1   C13
CONECT      C13    3 C14  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 N1   C11  H9
CONECT      C16    4 N2   C17  H10  H11
CONECT      C17    3 C16  C20  C18
CONECT      C20    3 C17  N4   H12
CONECT      N4     2 C20  C19
CONECT      C19    3 N4   N3   H13
CONECT      N3     2 C19  C18
CONECT      C18    3 C17  N3   H14
CONECT      C15    3 C8   N2   O1
CONECT      O1     1 C15
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C18
END   
HET    7OB             42
HETSYN     7OB Triflumezopyrim
HETNAM     7OB 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluor
HETNAM   2 7OB omethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
FORMUL      7OB    C20 H13 F3 N4 O2

RESIDUE   7OC    116
CONECT      C1     4 C2   C3   O3P  H1
CONECT      C2     4 C1   O2   H2   H3
CONECT      C3     4 C1   O3   H4   H5
CONECT      C11    3 C12  O11  O3
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C18  C20  H20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    4 C21  C23  H24  H25
CONECT      C23    4 C22  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  H30  H31  C26
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33  H33  H34
CONECT      C33    4 C32  C34  H35  H36
CONECT      C34    4 C33  C35  H37  H38
CONECT      C35    4 C34  C36  H39  H40
CONECT      C36    4 C35  C37  H41  H42
CONECT      C37    4 C36  C38  H43  H44
CONECT      C38    4 C37  C39  H45  H46
CONECT      C39    4 C38  C40  H47  H48
CONECT      C40    3 C39  C41  H49
CONECT      C41    3 C40  C42  H50
CONECT      C42    4 C41  C43  H51  H52
CONECT      C43    4 C42  C44  H53  H54
CONECT      C44    4 C43  C45  H55  H56
CONECT      C45    4 C44  C46  H57  H58
CONECT      C46    4 C45  C47  H59  H60
CONECT      C47    4 C46  C48  H61  H62
CONECT      C48    4 C47  H63  H64  H65
CONECT      O11    1 C11
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O31    1 C31
CONECT      O3P    2 C1   H66
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C38
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 C39
CONECT      H49    1 C40
CONECT      H50    1 C41
CONECT      H51    1 C42
CONECT      H52    1 C42
CONECT      H53    1 C43
CONECT      H54    1 C43
CONECT      H55    1 C44
CONECT      H56    1 C44
CONECT      H57    1 C45
CONECT      H58    1 C45
CONECT      H59    1 C46
CONECT      H60    1 C46
CONECT      H61    1 C47
CONECT      H62    1 C47
CONECT      H63    1 C48
CONECT      H64    1 C48
CONECT      H65    1 C48
CONECT      H66    1 O3P
CONECT      C26    4 C25  C27  H32  H67
CONECT      C27    4 C26  C28  H68  H69
CONECT      C28    4 C27  H70  H71  H72
CONECT      H32    1 C26
CONECT      H67    1 C26
CONECT      H68    1 C27
CONECT      H69    1 C27
CONECT      H70    1 C28
CONECT      H71    1 C28
CONECT      H72    1 C28
END   
HET    7OC            116
HETNAM     7OC [3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E
HETNAM   2 7OC })-octadec-10-enoate
FORMUL      7OC    C39 H72 O5

RESIDUE   7OD     25
CONECT      OAB    1 CAA
CONECT      CAA    3 OAB  OAI  CAC
CONECT      OAI    2 CAA  H1
CONECT      CAC    3 CAA  CAK  CAD
CONECT      CAK    4 CAC  HAM  HAN  HAO
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    4 CAD  CAF  HAF  HAE
CONECT      CAF    4 CAE  OAH  CAG  HAG
CONECT      OAH    2 CAF  HAP
CONECT      CAG    4 CAF  CAJ  HAH  HAI
CONECT      CAJ    4 CAG  HAK  HAL  HAJ
CONECT      H1     1 OAI
CONECT      HAM    1 CAK
CONECT      HAN    1 CAK
CONECT      HAO    1 CAK
CONECT      HAD    1 CAD
CONECT      HAF    1 CAE
CONECT      HAE    1 CAE
CONECT      HAG    1 CAF
CONECT      HAP    1 OAH
CONECT      HAH    1 CAG
CONECT      HAI    1 CAG
CONECT      HAK    1 CAJ
CONECT      HAL    1 CAJ
CONECT      HAJ    1 CAJ
END   
HET    7OD             25
HETNAM     7OD (2E,5R)-5-hydroxy-2-methylhept-2-enoic acid
FORMUL      7OD    C8 H14 O3

RESIDUE   7OE     74
CONECT      C15    4 C14  C11  H1   H2
CONECT      C14    4 C15  C12  H3   H4
CONECT      C16    3 C17  C08  H5
CONECT      C17    3 C16  C18  H6
CONECT      C13    4 C12  N04  H7   H8
CONECT      C12    4 C14  C13  N05  H9
CONECT      C11    4 C15  C10  N05  H10
CONECT      C10    4 C11  N04  H11  H12
CONECT      C01    3 C02  C04  C05
CONECT      C02    3 C01  C07  N01
CONECT      C03    3 N01  N02  O01
CONECT      C04    3 C01  N02  N04
CONECT      C05    3 C01  N03  H13
CONECT      C06    3 C07  C08  N03
CONECT      C07    3 C02  C06  F01
CONECT      C08    3 C16  C06  C20
CONECT      C09    4 C25  O01  H14  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C08  C19  C24
CONECT      C21    3 C19  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  F23
CONECT      C24    3 C20  C23  C32
CONECT      C25    4 C09  C26  C31  N06
CONECT      C26    4 C25  C27  H19  H20
CONECT      C27    4 C26  C28  H21  H22
CONECT      C28    4 C27  N06  H23  H24
CONECT      C29    4 C30  N06  H25  H26
CONECT      C30    4 C29  C31  H27  H28
CONECT      C31    4 C25  C30  H29  H30
CONECT      C32    2 C24  C33
CONECT      C33    2 C32  H31
CONECT      F01    1 C07
CONECT      F23    1 C23
CONECT      N01    2 C02  C03
CONECT      N02    2 C03  C04
CONECT      N03    2 C05  C06
CONECT      N04    3 C13  C10  C04
CONECT      N05    3 C12  C11  H32
CONECT      N06    3 C25  C28  C29
CONECT      O01    2 C03  C09
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C05
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C18
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C33
CONECT      H32    1 N05
END   
HET    7OE             74
HETNAM     7OE 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethy
HETNAM   2 7OE nyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetr
HETNAM   3 7OE ahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyr
HETNAM   4 7OE imidine
FORMUL      7OE    C33 H32 F2 N6 O1

RESIDUE   7OF     30
CONECT      C1     3 C2   N1   O1
CONECT      C2     4 C1   F1   F2   F3
CONECT      N3     2 C8   C9
CONECT      C4     4 C5   N2   H1   H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H3
CONECT      C8     3 N3   CL1  C7
CONECT      C9     3 N3   C5   H4
CONECT      C10    3 C11  N2   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C3   H8
CONECT      CL1    1 C8
CONECT      C7     3 C6   C8   H9
CONECT      N2     3 C4   C10  C3
CONECT      C3     3 C13  N2   N1
CONECT      N1     2 C1   C3
CONECT      O1     1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C7
END   
HET    7OF             30
HETNAM     7OF (~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyr
HETNAM   2 7OF idin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide
FORMUL      7OF    C13 H9 Cl1 F3 N3 O1

RESIDUE   7OG     49
CONECT      C5     3 N7   N4   N6
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 C13  C1   C14  H2
CONECT      N12    3 C13  C16  C11
CONECT      C13    4 C10  N12  H3   H4
CONECT      C15    4 C14  C11  H5   H6
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  C28
CONECT      C22    3 C21  C23  H7
CONECT      C24    4 C3   H8   H9   H10
CONECT      C26    3 C27  C25  H11
CONECT      C28    3 C21  C27  H12
CONECT      C27    3 C26  C28  H13
CONECT      C25    3 C20  C26  H14
CONECT      C23    3 C22  C18  H15
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 C23  C19  C16
CONECT      C2     3 C1   C3   H17
CONECT      C1     3 C10  C2   N6
CONECT      C3     3 C24  C2   N4
CONECT      C16    3 N12  C18  O17
CONECT      C14    4 C10  C15  H18  H19
CONECT      C11    4 N12  C15  H20  H21
CONECT      N7     2 C5   C8
CONECT      N9     2 C8   N6
CONECT      N4     2 C5   C3
CONECT      N6     3 C5   C1   N9
CONECT      O17    1 C16
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C27
CONECT      H14    1 C25
CONECT      H15    1 C23
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C11
CONECT      H21    1 C11
END   
HET    7OG             49
HETNAM     7OG [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)p
HETNAM   2 7OG iperidin-1-yl](naphthalen-2-yl)methanone
FORMUL      7OG    C22 H21 N5 O1

RESIDUE   7OH     73
CONECT      CAZ    3 CBA  CAY  H1
CONECT      CBA    3 CAZ  NBB  H2
CONECT      NBB    2 CBA  CBC
CONECT      CBC    3 NBB  CBD  H3
CONECT      CBD    3 CBC  CAY  H4
CONECT      CAY    3 CAZ  CBD  CAA
CONECT      CAA    3 CAY  CAJ  CAH
CONECT      CAJ    3 CAA  CAK  NAN
CONECT      CAK    3 CAJ  CAL  H5
CONECT      CAL    3 CAK  CAM  H6
CONECT      CAM    3 CAL  NAN  CAB
CONECT      NAN    3 CAJ  CAM  FE
CONECT      CAH    3 CAA  NAI  CAG
CONECT      NAI    3 CAH  CAE  FE
CONECT      CAG    3 CAH  CAF  H7
CONECT      CAF    3 CAG  CAE  H8
CONECT      CAE    3 NAI  CAF  CAD
CONECT      CAD    3 CAE  CBQ  CAW
CONECT      CBQ    3 CAD  CBR  CBV
CONECT      CBR    3 CBQ  CBS  H9
CONECT      CBS    3 CBR  NBT  H10
CONECT      NBT    2 CBS  CBU
CONECT      CBU    3 NBT  CBV  H11
CONECT      CBV    3 CBQ  CBU  H12
CONECT      CAW    3 CAD  NAX  CAV
CONECT      NAX    3 CAW  CAT  FE
CONECT      CAV    3 CAW  CAU  H13
CONECT      CAU    3 CAV  CAT  H14
CONECT      CAT    3 NAX  CAU  CAC
CONECT      CAC    3 CAT  CBK  CAR
CONECT      CBK    3 CAC  CBL  CBP
CONECT      CBL    3 CBK  CBM  H15
CONECT      CBM    3 CBL  NBN  H16
CONECT      NBN    2 CBM  CBO
CONECT      CBO    3 NBN  CBP  H17
CONECT      CBP    3 CBK  CBO  H18
CONECT      CAR    3 CAC  NAS  CAQ
CONECT      NAS    3 CAR  CAO  FE
CONECT      CAQ    3 CAR  CAP  H19
CONECT      CAP    3 CAQ  CAO  H20
CONECT      CAO    3 NAS  CAP  CAB
CONECT      CAB    3 CAM  CAO  CBE
CONECT      CBE    3 CAB  CBF  CBJ
CONECT      CBF    3 CBE  CBG  H21
CONECT      CBG    3 CBF  NBH  H22
CONECT      NBH    2 CBG  CBI
CONECT      CBI    3 NBH  CBJ  H23
CONECT      CBJ    3 CBE  CBI  H24
CONECT      FE     4 NAN  NAI  NAX  NAS
CONECT      H1     1 CAZ
CONECT      H2     1 CBA
CONECT      H3     1 CBC
CONECT      H4     1 CBD
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CBR
CONECT      H10    1 CBS
CONECT      H11    1 CBU
CONECT      H12    1 CBV
CONECT      H13    1 CAV
CONECT      H14    1 CAU
CONECT      H15    1 CBL
CONECT      H16    1 CBM
CONECT      H17    1 CBO
CONECT      H18    1 CBP
CONECT      H19    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CBF
CONECT      H22    1 CBG
CONECT      H23    1 CBI
CONECT      H24    1 CBJ
END   
HET    7OH             73
HETNAM     7OH Fe-Tetra(4-pyridyl)porphyrin
FORMUL      7OH    C40 H24 Fe N8

RESIDUE   7OI     72
CONECT      C10    3 C01  C08  H1
CONECT      C13    4 C12  F01  F02  F03
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 O02  C16  C18
CONECT      C20    3 C01  C02  C11
CONECT      C22    3 C11  C23  C27
CONECT      C24    3 C23  C25  H4
CONECT      C26    3 C25  C27  H5
CONECT      C01    3 C10  C20  C09
CONECT      N01    3 S01  C12  C14
CONECT      C02    4 C20  C04  O01  H6
CONECT      S01    4 N01  C05  O05  O04
CONECT      C03    4 C05  O01  C11  H7
CONECT      C04    4 C02  C05  H8   H9
CONECT      C05    4 S01  C03  C04  H10
CONECT      C06    3 C07  C09  H11
CONECT      C07    3 C06  C08  O03
CONECT      C08    3 C10  C07  H12
CONECT      C09    3 C01  C06  H13
CONECT      O01    2 C02  C03
CONECT      O02    2 C17  C1
CONECT      C11    3 C20  C22  C03
CONECT      C12    4 C13  N01  H16  H17
CONECT      O03    2 C07  H18
CONECT      O05    1 S01
CONECT      C14    3 C15  N01  C19
CONECT      C16    3 C15  C17  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C14  C18  H21
CONECT      C23    3 C22  C24  H22
CONECT      C25    3 C24  C26  O06
CONECT      C27    3 C22  C26  H23
CONECT      O06    2 C25  H24
CONECT      F01    1 C13
CONECT      F02    1 C13
CONECT      F03    1 C13
CONECT      O04    1 S01
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 O03
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C23
CONECT      H23    1 C27
CONECT      H24    1 O06
CONECT      C1     4 O02  C2   H3   H14
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H15
CONECT      C4     3 C3   C5   H25
CONECT      C5     3 C4   C6   H26
CONECT      C6     3 C5   C7   H27
CONECT      C7     3 C2   C6   H28
CONECT      H3     1 C1
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H28    1 C7
END   
HET    7OI             72
HETNAM     7OI (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphe
HETNAM   2 7OI nyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5
HETNAM   3 7OI -ene-2-sulfonamide
FORMUL      7OI    C33 H28 F3 N1 O6 S1

RESIDUE   7OJ     43
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   N5
CONECT      C6     3 C1   C11  N5
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 C2   H2   H3   H4
CONECT      C13    4 C12  C14  F25  F26
CONECT      C17    3 C18  N15  O19
CONECT      C20    3 C21  C18  H5
CONECT      C21    3 C20  C27 BR24
CONECT      C22    3 C23  C27  H6
CONECT      C23    3 C22  C18  H7
CONECT      C18    3 C17  C20  C23
CONECT      C27    3 C21  C22  F28
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 N3   C10  C1
CONECT      C12    4 C13  C11  H9   H10
CONECT      C16    4 C11  N15  H11  H12
CONECT      C14    4 C13  N15  H13  H14
CONECT      C11    4 C6   C12  C16  H15
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N15    3 C17  C16  C14
CONECT      O19    1 C17
CONECT      F28    1 C27
CONECT      F25    1 C13
CONECT      F26    1 C13
CONECT     BR24    1 C21
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C1
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C11
END   
HET    7OJ             43
HETNAM     7OJ (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[
HETNAM   2 7OJ 1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]meth
HETNAM   3 7OJ anone
FORMUL      7OJ    C18 H15 Br1 F3 N5 O1

RESIDUE   7OK     36
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      OAC    2 N4   H1
CONECT      C5     3 C6   C4   H5
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 C5   N1   H6
CONECT      C4     3 C5   N4   N3
CONECT      N4     2 OAC  C4
CONECT      N3     3 C4   C2   H2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      OP2    2 P   HOP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
xxCONECT     HOP2    1 OP2
CONECT      H2     1 N3
CONECT      H1     1 OAC
END   
HET    7OK             36
HETSYN     7OK [(2R,3S,4R,5R)-5-[(4E)-4-hydroxyimino-2-oxidanylidene-p
HETSYN   2 7OK yrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihy
HETSYN   3 7OK drogen phosphate
HETNAM     7OK N-hydroxycytidine 5'-(dihydrogen phosphate) tautomer
FORMUL      7OK    C9 H14 N3 O9 P1

RESIDUE   7OL     34
CONECT      O6     2 C6   H11
CONECT      C6     4 O6   C4   H6   H7
CONECT      C4     4 C6   C2   O1   H4
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   H9
CONECT      C1     4 C2   O2   C3   H1
CONECT      O2     2 C1   H8
CONECT      C3     4 C1   O5   C5   H3
CONECT      O5     2 C3   H10
CONECT      C5     4 C3   O1   O4   H5
CONECT      O1     2 C4   C5
CONECT      O4     2 C5   C7
CONECT      C7     3 O4   C9   C8
CONECT      C9     3 C7   C11  H13
CONECT      C11    3 C9   C12  H15
CONECT      C12    3 C11  C10  H16
CONECT      C10    3 C12  C8   H14
CONECT      C8     3 C7   C10  H12
CONECT      H11    1 O6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H9     1 O3
CONECT      H1     1 C1
CONECT      H8     1 O2
CONECT      H3     1 C3
CONECT      H10    1 O5
CONECT      H5     1 C5
CONECT      H13    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H14    1 C10
CONECT      H12    1 C8
END   
HET    7OL             34
HETNAM     7OL (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,
HETNAM   2 7OL 5-triol
FORMUL      7OL    C12 H16 O6

RESIDUE   7OM     51
CONECT      C5     4 C6   N4   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C2   H5   H6
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  H7
CONECT      C15    3 C18  C16  H8
CONECT      C20    3 C21  C25  N8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C26  C23
CONECT      C24    3 C25  C23  H10
CONECT      C26    3 C22  C27  H11
CONECT      C28    3 C27  C29  H12
CONECT      C27    3 C26  C28  H13
CONECT      C29    3 C28  C23  H14
CONECT      C25    3 C20  C24  H15
CONECT      C23    3 C22  C24  C29
CONECT      C11    3 N12  N17  N10
CONECT      C18    3 C15  N10  N4
CONECT      C16    3 C15  C19  N17
CONECT      C1     3 C2   N8   O9
CONECT      C3     4 C2   N4   H16  H17
CONECT      C2     4 C7   C1   C3   H18
CONECT      C19    4 C16  H19  H20  H21
CONECT      N14    2 C13  N10
CONECT      N17    2 C11  C16
CONECT      N10    3 C11  C18  N14
CONECT      N4     3 C5   C18  C3
CONECT      N8     3 C20  C1   H22
CONECT      O9     1 C1
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C25
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N8
END   
HET    7OM             51
HETNAM     7OM (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-y
HETNAM   2 7OM l)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide
FORMUL      7OM    C22 H22 N6 O

RESIDUE   7OO     89
CONECT      C10    4 C09  C11 H102 H101
CONECT      C13    4 C11 H132 H131 H133
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22  C28
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C21  C29 H281
CONECT      C02    4 C38  N01  P03 H021
CONECT      C05    4 C06  P03 H052 H051
CONECT      C06    4 C05  C07  C18 H061
CONECT      C07    3 C06  N08  O17
CONECT      C09    4 C10  C14  N08 H091
CONECT      C11    4 C10  C13  C12 H111
CONECT      C12    4 C11 H122 H123 H121
CONECT      C14    3 C09  N15  O16
CONECT      C18    4 C06  C19 H181 H182
CONECT      C19    3 C20  C18  C36
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C22  C26 H271
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT      C36    3 C19  C29 H361
CONECT      C38    4 C02  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C43  C45 H441
CONECT      C45    3 C40  C44 H451
CONECT      N01    3 C02  H1  H011
CONECT      N08    3 C07  C09 H081
CONECT      N15    3 C14 H152 H151
CONECT      O04    2 P03 H041
CONECT      O16    1 C14
CONECT      O17    1 C07
CONECT      O37    1 P03
CONECT      P03    4 C02  C05  O04  O37
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H133    1 C13
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H021    1 C02
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT      H1     1 N01
CONECT     H011    1 N01
CONECT     H081    1 N08
CONECT     H152    1 N15
CONECT     H151    1 N15
xxCONECT     H041    1 O04
END   
HET    7OO             89
HETNAM     7OO [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-
HETNAM   2 7OO pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxi
HETNAM   3 7OO danylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]ph
HETNAM   4 7OO osphinic acid
FORMUL      7OO    C37 H44 N3 O4 P1

RESIDUE   7OP     43
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   N5
CONECT      C6     3 C1   C11  N5
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 C2   H2   H3   H4
CONECT      C13    4 C12  C14  F24  F25
CONECT      C17    3 C18  N15  O19
CONECT      C20    3 C21  C18  H5
CONECT      C21    3 C20  C26  H6
CONECT      C22    3 C26  C23  H7
CONECT      C26    3 C21  C22  F27
CONECT      C23    3 C22  C18  H8
CONECT      C18    3 C17  C20  C23
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 N3   C10  C1
CONECT      C12    4 C13  C11  H10  H11
CONECT      C16    4 C11  N15  H12  H13
CONECT      C14    4 C13  N15  H14  H15
CONECT      C11    4 C6   C12  C16  H16
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N15    3 C17  C16  C14
CONECT      O19    1 C17
CONECT      F27    1 C26
CONECT      F24    1 C13
CONECT      F25    1 C13
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C1
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C11
END   
HET    7OP             43
HETNAM     7OP [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyr
HETNAM   2 7OP imidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
FORMUL      7OP    C18 H16 F3 N5 O1

RESIDUE   7OQ     35
CONECT      O7     2 C12  H16
CONECT      C12    3 O7   C10  C11
CONECT      C10    3 C12  C8   H14
CONECT      C8     3 C10  C7   H12
CONECT      C11    3 C12  C9   H15
CONECT      C9     3 C11  C7   H13
CONECT      C7     3 C8   C9   O4
CONECT      O4     2 C7   C5
CONECT      C5     4 O4   O1   C3   H5
CONECT      O1     2 C5   C4
CONECT      C3     4 C5   O5   C1   H3
CONECT      O5     2 C3   H10
CONECT      C1     4 C3   O2   C2   H1
CONECT      O2     2 C1   H8
CONECT      C2     4 C1   O3   C4   H2
CONECT      O3     2 C2   H9
CONECT      C4     4 O1   C2   C6   H4
CONECT      C6     4 C4   O6   H6   H7
CONECT      O6     2 C6   H11
CONECT      H16    1 O7
CONECT      H14    1 C10
CONECT      H12    1 C8
CONECT      H15    1 C11
CONECT      H13    1 C9
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H10    1 O5
CONECT      H1     1 C1
CONECT      H8     1 O2
CONECT      H2     1 C2
CONECT      H9     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H11    1 O6
END   
HET    7OQ             35
HETNAM     7OQ (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy
HETNAM   2 7OQ )oxane-3,4,5-triol
FORMUL      7OQ    C12 H16 O7

RESIDUE   7OR     75
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C08  C16  H3
CONECT      C17    3 C16  C18  O21
CONECT      C24    3 N23  C25  C29
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C27  C29  H5
CONECT      C01    3 C02  C05  C09
CONECT      C02    4 C01  C03  O07  H7
CONECT      C03    4 C02  C04  H8   H9
CONECT      C04    4 C03  C06  S22  H10
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O07  H12
CONECT      O07    2 C02  C06
CONECT      C08    3 C15  C05  C19
CONECT      C09    3 C10  C01  C14
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  O20
CONECT      C14    3 C13  C09  H14
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C08  C18  H17
CONECT      O20    2 C12  H18
CONECT      O21    2 C17  C33
CONECT      S22    4 C04  N23  O30  O31
CONECT      N23    3 C24  S22  C32
CONECT      C25    3 C24  C26  H19
CONECT      C27    3 C26  C28  O44
CONECT      C29    3 C24  C28  H20
CONECT      O30    1 S22
CONECT      O31    1 S22
CONECT      C32    4 N23  C40  H21  H22
CONECT      C33    4 O21  C34  H23  H24
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H25
CONECT      C36    3 C35  C37  H26
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  C39  H28
CONECT      C39    3 C34  C38  H29
CONECT      C40    4 C32  F41  F42  F43
CONECT      F41    1 C40
CONECT      F42    1 C40
CONECT      F43    1 C40
CONECT      O44    2 C27  C45
CONECT      C45    4 O44  H30  H31  H32
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 O20
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C39
CONECT      H30    1 C45
CONECT      H31    1 C45
CONECT      H32    1 C45
END   
HET    7OR             75
HETNAM     7OR (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-
HETNAM   2 7OR N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyc
HETNAM   3 7OR lo[2.2.1]hept-5-ene-2-sulfonamide
FORMUL      7OR    C34 H30 F3 N1 O6 S1

RESIDUE   7OS     74
CONECT      O3     2 C23  C28
CONECT      C7     4 C6   C8   C9   H1
CONECT      C6     4 C7   C4   C10  H2
CONECT      C5     3 C4   C    H3
CONECT      C4     3 C6   C5   C3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C13  C
CONECT      O1     2 C8   H6
CONECT      O2     2 C15  C
CONECT      C8     3 C7   O1   O
CONECT      C9     4 C7   H7   H8   H9
CONECT      C10    4 C6   C11  C12  H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C10  C11  H13  H14
CONECT      C13    4 C1   C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 O2   C14  C16  H19
CONECT      C16    4 C15  C17  C20  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  N    H23  H24
CONECT      C19    4 C20  N    H25  H26
CONECT      C20    4 C16  C19  H27  H28
CONECT      C21    4 C22  C29  N    H29
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O3   C22  C24
CONECT      C24    3 C23  C25  H30
CONECT      C25    3 C24  C26  H31
CONECT      C26    3 C25  C27  F
CONECT      C27    3 C22  C26  H32
CONECT      C28    4 O3   F3   F1   F2
CONECT      C29    4 C21  H33  H34  H35
CONECT      F3     1 C28
CONECT      F1     1 C28
CONECT      F2     1 C28
CONECT      F      1 C26
CONECT      N      3 C18  C19  C21
CONECT      C      3 C5   C1   O2
CONECT      O      1 C8
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 O1
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
END   
HET    7OS             74
HETNAM     7OS (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-
HETNAM   2 7OS (trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihy
HETNAM   3 7OS dro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid
FORMUL      7OS    C30 H35 F4 N1 O4

RESIDUE   7OT    102
CONECT      CM1    4 O1  HM11 HM12 HM13
CONECT      O1     2 CM1  C1
CONECT      C1     4 O1   C2   C3   C4
CONECT      C2     4 C1  H21A H22A  H14
CONECT      C3     4 C1   H21 H32A H241
CONECT      C4     4 C1   C5  H293 H301
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H3  H242 H243
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292  H4
CONECT      C30    4 C28  C31  H7  H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H14    1 C2
CONECT      H21    1 C3
CONECT     H32A    1 C3
CONECT     H241    1 C3
CONECT     H293    1 C4
CONECT     H301    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H1     1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H2     1 C21
CONECT      H22    1 C22
CONECT      H3     1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H4     1 C29
CONECT      H7     1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    7OT            102
HETSYN     7OT (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy
HETSYN   2 7OT -2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12
HETSYN   3 7OT ,14,16,18,20,22,24,26,28-dodecaene
HETNAM     7OT SPHEROIDENE
FORMUL      7OT    C41 H60 O1

RESIDUE   7OU     40
CONECT      O1     2 C1   C3
CONECT      O2     2 C1   C6
CONECT      O3     2 C8   C13
CONECT      O4     2 C2   H1
CONECT      O5     2 C4   H2
CONECT      O6     2 C5   H3
CONECT      O7     2 C9   H4
CONECT      O8     1 C13
CONECT      O9     2 C14  H5
CONECT      C1     4 O1   O2   C2   H6
CONECT      C2     4 O4   C1   C4   H7
CONECT      C3     3 O1   C9   C10
CONECT      C4     4 O5   C2   C5   H8
CONECT      C5     4 O6   C4   C6   H9
CONECT      C6     4 O2   C5   C14  H10
CONECT      C7     3 C8   C10  C12
CONECT      C8     3 O3   C7   C11
CONECT      C9     3 O7   C3   C11
CONECT      C10    3 C3   C7   H11
CONECT      C11    3 C8   C9   H12
CONECT      C12    3 C7   C15  H13
CONECT      C13    3 O3   O8   C15
CONECT      C14    4 O9   C6   H14  H15
CONECT      C15    3 C12  C13  H16
CONECT      H1     1 O4
CONECT      H2     1 O5
CONECT      H3     1 O6
CONECT      H4     1 O7
CONECT      H5     1 O9
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
END   
HET    7OU             40
HETSYN     7OU Esculin
HETNAM     7OU 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidan
HETNAM   2 7OU yl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one
FORMUL      7OU    C15 H16 O9

RESIDUE   7OV     43
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   N5
CONECT      C6     3 C10  C1   N5
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 C6   C12  C16  H2
CONECT      C13    4 C12  C14  F17  F18
CONECT      C20    3 C22  C26  C19
CONECT      C22    3 C20  C23  H3
CONECT      C24    3 C23  C25  F28
CONECT      C26    3 C20  C25  H4
CONECT      C23    3 C22  C24  H5
CONECT      C25    3 C24  C26  I27
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 N3   C1   C11
CONECT      C19    3 C20  N15  O21
CONECT      C12    4 C10  C13  H7   H8
CONECT      C16    4 C10  N15  H9   H10
CONECT      C14    4 C13  N15  H11  H12
CONECT      C11    4 C2   H13  H14  H15
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N15    3 C19  C16  C14
CONECT      O21    1 C19
CONECT      F28    1 C24
CONECT      F17    1 C13
CONECT      F18    1 C13
CONECT      I27    1 C25
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C23
CONECT      H6     1 C1
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
END   
HET    7OV             43
HETNAM     7OV [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyr
HETNAM   2 7OV imidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)metha
HETNAM   3 7OV none
FORMUL      7OV    C18 H15 F3 I1 N5 O1

RESIDUE   7OW     55
CONECT      C4     3 C5   C3   C20
CONECT      C14    4 C10  C13  H1   H2
CONECT      C5     3 C4   C6   C19
CONECT      C6     3 C5   C7   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   N1   C18
CONECT      C9     3 C10  N1   N2
CONECT      C10    4 C14  C11  C9   H7
CONECT      C12    4 C11  O1   H8   H9
CONECT      C13    4 C14  O1   H10  H11
CONECT      N1     2 C8   C9
CONECT      N2     3 C9   C15  C18
CONECT      C3     3 C4   C2   H12
CONECT      N3     3 C20  C21  C22
CONECT      C1     4 C2   H13  H14  H15
CONECT      C2     3 C3   C1   C22
CONECT      O1     2 C12  C13
CONECT      C15    4 N2   C16  H16  H17
CONECT      C16    4 C15  O2   H18  H19
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   F1   F2   F3
CONECT      F1     1 C17
CONECT      F2     1 C17
CONECT      F3     1 C17
CONECT      C18    3 C8   N2   C19
CONECT      C19    3 C5   C18  H20
CONECT      C20    3 C4   N3   H21
CONECT      C21    4 N3   H22  H23  H24
CONECT      C22    3 N3   C2   O3
CONECT      O3     1 C22
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
END   
HET    7OW             55
HETNAM     7OW 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)
HETNAM   2 7OW ethyl]benzimidazol-5-yl]pyridin-2-one
FORMUL      7OW    C22 H24 F3 N3 O3

RESIDUE   7OX    106
CONECT      O1C    1 C1M
CONECT      C1M    3 O1C  C1L  C1N
CONECT      C1L    3 C1M  C1I  H1
CONECT      C1I    3 C1L  C1K  C1J
CONECT      C1K    4 C1I  H2   H3   H4
CONECT      C1J    4 C1I  C1H  H5   H6
CONECT      C1H    4 C1J  C1G  O1D  C1N
CONECT      C1G    4 C1H  C1F  H7   H8
CONECT      C1F    4 C1G  O4E  C1E  H9
CONECT      O4E    2 C1F  H10
CONECT      C1E    4 C1F  C1D  C1O  O1H
CONECT      C1D    3 C1E  O1B  C1C
CONECT      O1B    1 C1D
CONECT      O1D    2 C1H  H11
CONECT      C1N    4 C1M  C1H  O1F  C1O
CONECT      O1F    2 C1N  H12
CONECT      C1O    4 C1E  C1N  O1H  C1P
CONECT      O1H    2 C1E  C1O
CONECT      C1P    3 C1O  O1G  C1Q
CONECT      O1G    1 C1P
CONECT      C1Q    3 C1P  C1R  C1C
CONECT      C1R    3 C1Q  C1S  H13
CONECT      C1S    3 C1R  C1A  H14
CONECT      C1C    3 C1D  C1Q  C1B
CONECT      C1B    3 C1C  O1A  C1A
CONECT      O1A    2 C1B  H15
CONECT      C1A    3 C1S  C1B  C2A
CONECT      C2A    4 C1A  O2A  C2B  H16
CONECT      O2A    2 C2A  C2E
CONECT      C2E    4 O2A  C2F  C2D  H17
CONECT      C2F    4 C2E  H18  H19  H20
CONECT      C2D    4 C2E  O2B  C2C  H21
CONECT      O2B    2 C2D  C2G
CONECT      C2G    3 O2B  O2C  C2H
CONECT      O2C    1 C2G
CONECT      C2H    4 C2G  H22  H23  H24
CONECT      C2B    4 C2A  C2C  H25  H26
CONECT      C2C    4 C2D  C2B  O2D  H27
CONECT      O2D    2 C2C  C3A
CONECT      C3A    3 O2D  O3A  C3B
CONECT      O3A    1 C3A
CONECT      C3B    3 C3A  C3C  H28
CONECT      C3C    3 C3B  C3D  H29
CONECT      C3D    3 C3C  C3E  H30
CONECT      C3E    3 C3D  C3F  H31
CONECT      C3F    3 C3E  C3G  H32
CONECT      C3G    3 C3F  H34  C1
CONECT      H1     1 C1L
CONECT      H2     1 C1K
CONECT      H3     1 C1K
CONECT      H4     1 C1K
CONECT      H5     1 C1J
CONECT      H6     1 C1J
CONECT      H7     1 C1G
CONECT      H8     1 C1G
CONECT      H9     1 C1F
CONECT      H10    1 O4E
CONECT      H11    1 O1D
CONECT      H12    1 O1F
CONECT      H13    1 C1R
CONECT      H14    1 C1S
CONECT      H15    1 O1A
CONECT      H16    1 C2A
CONECT      H17    1 C2E
CONECT      H18    1 C2F
CONECT      H19    1 C2F
CONECT      H20    1 C2F
CONECT      H21    1 C2D
CONECT      H22    1 C2H
CONECT      H23    1 C2H
CONECT      H24    1 C2H
CONECT      H25    1 C2B
CONECT      H26    1 C2B
CONECT      H27    1 C2C
CONECT      H28    1 C3B
CONECT      H29    1 C3C
CONECT      H30    1 C3D
CONECT      H31    1 C3E
CONECT      H32    1 C3F
CONECT      H34    1 C3G
CONECT      C1     3 C3G  C2   H33
CONECT      C2     3 C1   C3   H35
CONECT      C3     3 C2   O1   N1
CONECT      O1     1 C3
CONECT      N1     3 C3   C4   H36
CONECT      C4     3 N1   C5   C6
CONECT      C5     3 C4   C7   O2
CONECT      C6     3 C4   O3   O4
CONECT      C7     3 C5   C9   C8
CONECT      O3     2 C6   C9
CONECT      C9     3 C7   O3   C10
CONECT      O2     2 C5   H37
CONECT      O4     1 C6
CONECT      C8     3 C7   C12  H38
CONECT      C10    3 C9   C13  CL1
CONECT      C12    3 C8   C13  H39
CONECT      C13    3 C10  C12  O5
CONECT      CL1    1 C10
CONECT      O5     2 C13  H40
CONECT      H33    1 C1
CONECT      H35    1 C2
CONECT      H36    1 N1
CONECT      H37    1 O2
CONECT      H38    1 C8
CONECT      H39    1 C12
CONECT      H40    1 O5
END   
HET    7OX            106
HETNAM     7OX 7-oxo-simocyclinone D8
FORMUL      7OX    C46 H40 Cl1 N1 O18

RESIDUE   7OY     43
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   N5
CONECT      C6     3 C1   C11  N5
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 C2   H2   H3   H4
CONECT      C13    4 C12  C14  F25  F26
CONECT      C17    3 C18  N15  O19
CONECT      C20    3 C21  C18  H5
CONECT      C21    3 C20  C27 CL24
CONECT      C22    3 C23  C27  H6
CONECT      C23    3 C22  C18  H7
CONECT      C18    3 C17  C20  C23
CONECT      C27    3 C21  C22  F28
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 N3   C10  C1
CONECT      C12    4 C13  C11  H9   H10
CONECT      C16    4 C11  N15  H11  H12
CONECT      C14    4 C13  N15  H13  H14
CONECT      C11    4 C6   C12  C16  H15
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N15    3 C17  C16  C14
CONECT      O19    1 C17
CONECT      F28    1 C27
CONECT      F25    1 C13
CONECT      F26    1 C13
CONECT     CL24    1 C21
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C1
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C11
END   
HET    7OY             43
HETNAM     7OY (3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl
HETNAM   2 7OY [1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]met
HETNAM   3 7OY hanone
FORMUL      7OY    C18 H15 Cl1 F3 N5 O1

RESIDUE   7OZ     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   FAE  HG3  HG2
CONECT      FAE    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
END   
HET    7OZ             16
HETSYN     7OZ (2S)-2-azanyl-4-fluoranyl-butanoic acid; (2S)-2-amino-4
HETSYN   2 7OZ -fluoro-butanoic Acid
HETNAM     7OZ (S)-2-amino-4-fluorobutanoic acid
FORMUL      7OZ    C4 H8 F1 N1 O2

RESIDUE   7P0     64
CONECT      C20    3 O22  C21  N19
CONECT      O22    1 C20
CONECT      C21    3 C20  C23  C25
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C27    3 C24  C26  N28
CONECT      C26    3 C27  C25  C31
CONECT      C25    3 C21  C26  H25
CONECT      C31    3 C26  C30  O40
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  O32  N28
CONECT      O32    1 C29
CONECT      N28    3 C27  C29  H28
CONECT      O40    2 C31  H40
CONECT      N19    3 C20  C17  H19
CONECT      C17    4 N19  C16  C18  H17
CONECT      C16    3 C17  O39  N15
CONECT      O39    1 C16
CONECT      C18    4 C17  C33 H181 H182
CONECT      C33    3 C18  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C38    3 C33  C37  H38
CONECT      C35    3 C34  C36  H35
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C35  C37  H36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   N8
CONECT      CL7    1 C3
CONECT      N8     3 C6   C9   N12
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C13    4 C5   C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C16  C14  H15
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT      H40    1 O40
CONECT      H19    1 N19
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
END   
HET    7P0             64
HETNAM     7P0 N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl
HETNAM   2 7P0 ]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-
HETNAM   3 7P0 6-carboxamide
FORMUL      7P0    C28 H24 Cl1 N7 O4

RESIDUE   7P1     45
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  O03  O04
CONECT      O03    1 C02
CONECT      O04    2 C02  H1
CONECT      C05    3 C01  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C01  C08  N10
CONECT      N10    3 C09  C11  H6
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H10
CONECT      O20    2 C14  C21
CONECT      C21    4 O20  C22  H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C23    4 C22  P24  H15  H16
CONECT      P24    4 C23  O25  O26  O27
CONECT      O25    2 P24  H17
CONECT      O26    1 P24
CONECT      O27    2 P24  H18
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 N10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 O19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
xxCONECT      H17    1 O25
xxCONECT      H18    1 O27
END   
HET    7P1             45
HETNAM     7P1 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoi
HETNAM   2 7P1 c acid
FORMUL      7P1    C17 H18 N1 O8 P1

RESIDUE   7P2     48
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  O03  O04
CONECT      O03    2 C02  H1
CONECT      O04    1 C02
CONECT      C05    3 C01  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C01  C08  N10
CONECT      N10    3 C09  C11  H6
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  O28
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H10
CONECT      C20    4 C21  O28  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C23  H15  H16
CONECT      C23    4 C22  P24  H17  H18
CONECT      P24    4 C23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24  H19
CONECT      O27    2 P24  H20
CONECT      O28    2 C14  C20
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 N10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 O19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
xxCONECT      H19    1 O26
xxCONECT      H20    1 O27
END   
HET    7P2             48
HETNAM     7P2 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic
HETNAM   2 7P2  acid
FORMUL      7P2    C18 H20 N1 O8 P1

RESIDUE   7P3     51
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  O03  O04
CONECT      O03    2 C02  H1
CONECT      O04    1 C02
CONECT      C05    3 C01  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C01  C08  N10
CONECT      N10    3 C09  C11  H6
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H10
CONECT      O20    2 C14  C21
CONECT      C21    4 O20  C22  H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  P26  H19  H20
CONECT      P26    4 C25  O29  O28  O27
CONECT      O29    1 P26
CONECT      O28    2 P26  H21
CONECT      O27    2 P26  H22
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 N10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 O19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
xxCONECT      H21    1 O28
xxCONECT      H22    1 O27
END   
HET    7P3             51
HETNAM     7P3 2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]be
HETNAM   2 7P3 nzoic acid
FORMUL      7P3    C19 H22 N1 O8 P1

RESIDUE   7P4     43
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   N5
CONECT      C6     3 C1   C11  N5
CONECT      C8     3 N7   N9   H1
CONECT      C10    4 C2   H2   H3   H4
CONECT      C13    4 C12  C14  F24  F25
CONECT      C17    3 C18  N15  O19
CONECT      C20    3 C21  C18  H5
CONECT      C21    3 C20  C26  F28
CONECT      C22    3 C26  C23  H6
CONECT      C26    3 C21  C22  F27
CONECT      C23    3 C22  C18  H7
CONECT      C18    3 C17  C20  C23
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 N3   C10  C1
CONECT      C12    4 C13  C11  H9   H10
CONECT      C16    4 C11  N15  H11  H12
CONECT      C14    4 C13  N15  H13  H14
CONECT      C11    4 C6   C12  C16  H15
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N15    3 C17  C16  C14
CONECT      O19    1 C17
CONECT      F27    1 C26
CONECT      F28    1 C21
CONECT      F24    1 C13
CONECT      F25    1 C13
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C1
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C11
END   
HET    7P4             43
HETNAM     7P4 [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyr
HETNAM   2 7P4 imidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanon
HETNAM   3 7P4 e
FORMUL      7P4    C18 H15 F4 N5 O1

RESIDUE   7P7    107
CONECT      C1     3 C2   C    C10
CONECT      C2     3 C1   S    C11
CONECT      C3     3 C4   S    C10
CONECT      C4     3 C3   N1   N
CONECT      C5     4 C6   N    C9   H1
CONECT      C6     4 C5   C7   H2   H3
CONECT      S      2 C2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     2 C4   H4
CONECT      C7     4 C6   S1   H5   H6
CONECT      C8     4 C9   S1   H7   H8
CONECT      N2     3 C18  C19  H9
CONECT      N      3 C4   C5   H10
CONECT      C      3 C1   O    N5
CONECT      O      1 C
CONECT      C10    3 C1   C3   H11
CONECT      C11    3 C2   C12  C40
CONECT      C12    3 C11  C13  C39
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C16  O3
CONECT      C15    4 O3   H13  H14  H15
CONECT      C16    3 C14  C38  O4
CONECT      C17    4 C18  O4   H16  H17
CONECT      C18    3 N2   C17  O10
CONECT      C19    4 N2   C20  H18  H19
CONECT      C20    4 C19  C21  H20  H21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  C23  H24  H25
CONECT      C23    4 C22  C24  H26  H27
CONECT      C24    4 C23  O5   H28  H29
CONECT      C25    3 C26  C36  O5
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C27  C29  H32
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  N3   O8
CONECT      C31    4 C32  C35  N3   H33
CONECT      C32    3 C31  N4   O7
CONECT      C33    3 C34  N4   O6
CONECT      C34    4 C33  C35  H34  H35
CONECT      C35    4 C31  C34  H36  H37
CONECT      C36    3 C25  C29  C37
CONECT      C37    3 C36  N3   O9
CONECT      C38    3 C16  C39  H38
CONECT      C39    3 C12  C38  H39
CONECT      C40    3 C11  N5   H40
CONECT      C41    4 N5   H41  H42  H43
CONECT      C9     4 C5   C8   H44  H45
CONECT      N3     3 C30  C31  C37
CONECT      N4     3 C32  C33  H46
CONECT      N5     3 C    C40  C41
CONECT      O10    1 C18
CONECT      O3     2 C14  C15
CONECT      O4     2 C16  C17
CONECT      O5     2 C24  C25
CONECT      O6     1 C33
CONECT      O7     1 C32
CONECT      O8     1 C30
CONECT      O9     1 C37
CONECT      S1     4 O1   O2   C7   C8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H10    1 N
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 N4
END   
HET    7P7            107
HETNAM     7P7 N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-d
HETNAM   2 7P7 ihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-diox
HETNAM   3 7P7 o-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4
HETNAM   4 7P7 ,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)a
HETNAM   5 7P7 cetamide
FORMUL      7P7    C42 H46 N6 O11 S2

RESIDUE   7P8     51
CONECT      C02    4 C03  C08  O01  H1
CONECT      C03    4 C02  C04  N06  H2
CONECT      C04    4 C03  C13  O05  H3
CONECT      C07    4 N06  H4   H5   H6
CONECT      C08    4 C02  C11  N09  H7
CONECT      C10    4 N09  H8   H9   H10
CONECT      C11    4 C08  C13  O12  H11
CONECT      C13    4 C04  C11  O14  H12
CONECT      C15    4 C19  O14  O16  H13
CONECT      C17    4 C18  C21  O16  H14
CONECT      C18    4 C17  H15  H16  H17
CONECT      C19    4 C15  C20  O23  H18
CONECT      C20    4 C19  C21  O22  H19
CONECT      C21    4 C17  C20  H20  H21
CONECT      N06    3 C03  C07  H22
CONECT      N09    3 C08  C10  H24
CONECT      O01    2 C02  H26
CONECT      O05    2 C04  H27
CONECT      O12    2 C11  H28
CONECT      O14    2 C13  C15
CONECT      O16    2 C15  C17
CONECT      O22    2 C20  H29
CONECT      O23    2 C19  H30
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 N06
CONECT      H24    1 N09
CONECT      H26    1 O01
CONECT      H27    1 O05
CONECT      H28    1 O12
CONECT      H29    1 O22
CONECT      H30    1 O23
END   
HET    7P8             51
HETNAM     7P8 (1~{S},2~{R},4~{S},5~{R})-2,4-bis(methylamino)-6-[(2~{S
HETNAM   2 7P8 },3~{R},4~{S},6~{R})-6-methyl-3,4-bis(oxidanyl)oxan-2-y
HETNAM   3 7P8 l]oxy-cyclohexane-1,3,5-triol
FORMUL      7P8    C14 H28 N2 O7

RESIDUE   7P9     65
CONECT      O1     2 P1   H1
CONECT      O2     2 P1   H2
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     1 P1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2  H11C H12C
CONECT      C2     4 C1   C3   O7   HA
CONECT      C3     4 C2   O5  H31C H32C
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9  H101 H102 H103
CONECT      O7     2 C2   C12
CONECT      C12    3 O7   O8   C13
CONECT      O8     1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C11    4 C19 H111 H112 H113
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C11  C18 H191 H192
xxCONECT      H1     1 O1
xxCONECT      H2     1 O2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HA     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    7P9             65
HETNAM     7P9 [(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate
FORMUL      7P9    C19 H37 O8 P1

RESIDUE   7PA     21
CONECT      O1     1 P2
CONECT      O2     2 P2   HO2
CONECT      C1     4 C2   P1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      P1     4 C1   O3   O4   O6
CONECT      C3     4 C2   P2   H31  H32
CONECT      P2     4 O1   O2   C3   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     2 P1   HO6
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    7PA             21
HETNAM     7PA PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID)
FORMUL      7PA    C3 H10 O6 P2

RESIDUE   7PB     49
CONECT      C11    4 C12  C10  C13  H1
CONECT      C12    4 C11  C13  H2   H3
CONECT      C19    3 C08  C18  H4
CONECT      C24    3 C23  C25  H5
CONECT      C10    3 C11  N09  O14
CONECT      C13    4 C11  C12  H6   H7
CONECT      C22    3 C21  C23  H8
CONECT      C01    3 C02  C06  N09
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H12
CONECT      C08    3 C19  N07  N15
CONECT      C16    3 N15  N17  H13
CONECT      C18    3 C19  N17  N20
CONECT      C21    3 C22  C26  N20
CONECT      C23    3 C24  C22  H14
CONECT      C25    3 C24  C26  O27
CONECT      C26    3 C21  C25  H15
CONECT      C28    4 O27  H16  H17  H18
CONECT      N07    3 C05  C08  H19
CONECT      N09    3 C10  C01  H20
CONECT      N15    2 C08  C16
CONECT      N17    2 C16  C18
CONECT      N20    3 C18  C21  H21
CONECT      O14    1 C10
CONECT      O27    2 C25  C28
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C19
CONECT      H5     1 C24
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C22
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C16
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 N07
CONECT      H20    1 N09
CONECT      H21    1 N20
END   
HET    7PB             49
HETNAM     7PB N-[3-[[6-[(3-methoxyphenyl)amino]pyrimidin-4-yl]amino]p
HETNAM   2 7PB henyl]cyclopropanecarboxamide
FORMUL      7PB    C21 H21 N5 O2

RESIDUE   7PC     38
CONECT      CL2    1 C15
CONECT      C15    3 CL2  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C14    3 C15  C19  O13
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C19  C17  H22
CONECT      C17    3 C16  C22  C29
CONECT      C29    4 C17  N30 H291 H292
CONECT      N30    3 C29 H301 H302
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C2   O22  C6
CONECT      O22    2 C1  HO22
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C5   N23  C27
CONECT      N23    2 C7   C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C7   C26  H27
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     HO22    1 O22
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    7PC             38
HETNAM     7PC 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENO
HETNAM   2 7PC L
FORMUL      7PC    C18 H15 Cl1 N2 O2

RESIDUE   7PD     18
CONECT      C1     3 C4   N7   H1
CONECT      C2     3 C3   C5   N7
CONECT      C3     3 C2   N8   N9
CONECT      C4     3 C1   N9   O12
CONECT      C5     3 C2   N10  O13
CONECT      C6     3 N8   N10  N11
CONECT      N7     2 C1   C2
CONECT      N8     2 C3   C6
CONECT      N9     3 C3   C4   H2
CONECT      N10    3 C5   C6   H3
CONECT      N11    3 C6   H4   H5
CONECT      O12    1 C4
CONECT      O13    1 C5
CONECT      H1     1 C1
CONECT      H2     1 N9
CONECT      H3     1 N10
CONECT      H4     1 N11
CONECT      H5     1 N11
END   
HET    7PD             18
HETSYN     7PD isoxanthopterin
HETNAM     7PD 2-aminopteridine-4,7(3H,8H)-dione
FORMUL      7PD    C6 H5 N5 O2

RESIDUE   7PE     51
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    7PE             51
HETSYN     7PE POLYETHYLENE GLYCOL FRAGMENT
HETNAM     7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHO
HETNAM   2 7PE XY)ETHANOL
FORMUL      7PE    C14 H30 O7

RESIDUE   7PF     38
CONECT      C1     4 C2   C8   H1   H2
CONECT      C2     4 C1   C15  C14  C3
CONECT      C15    4 C2   H3   H4   H5
CONECT      C14    4 C2   H6   H7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C12    4 C5   O3   H11  H12
CONECT      C10    4 C9   O1   H13  H14
CONECT      C3     4 C2   C4   H15  H16
CONECT      C13    3 C6   O4   O5
CONECT      C11    3 C9   O2   O3
CONECT      C6     3 C7   C13  C5
CONECT      C8     4 C1   C7   C4   H18
CONECT      C5     4 C12  C6   C4   H19
CONECT      C9     4 C10  C11  C4   O1
CONECT      C4     4 C3   C8   C5   C9
CONECT      O4     2 C13  H20
CONECT      O2     1 C11
CONECT      O5     1 C13
CONECT      O3     2 C12  C11
CONECT      O1     2 C10  C9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C7
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H18    1 C8
CONECT      H19    1 C5
CONECT      H20    1 O4
END   
HET    7PF             38
HETSYN     7PF (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7
HETSYN   2 7PF a',9a'-hexahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-
HETSYN   3 7PF c]pyran]-9'-carboxylic acid
HETNAM     7PF pentalenolactone F
FORMUL      7PF    C15 H18 O5

RESIDUE   7PG     62
CONECT      OXT    2 C1  HOXT
CONECT      C1     4 OXT  C2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H51  H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  O8  H161 H162
CONECT      O8     2 C16  C17
CONECT      C17    4 O8  H171 H172 H173
CONECT     HOXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    7PG             62
HETNAM     7PG 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL
FORMUL      7PG    C17 H36 O9

RESIDUE   7PH     95
CONECT      P      4 O12  O13  O14  O11
CONECT      O12    2 P   HO12
CONECT      O13    2 P   HO13
CONECT      O14    1 P
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  H3C H3CA H3CB
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      C2C    4 C2B  C2D  H2C H2CA
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  H2E H2EA H2EB
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT     H3CB    1 C3C
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT     H2EB    1 C2E
END   
HET    7PH             95
HETSYN     7PH PHOSPHATIDIC ACID
HETNAM     7PH (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl te
HETNAM   2 7PH tradecanoate
FORMUL      7PH    C29 H57 O8 P1

RESIDUE   7PJ     23
CONECT      C1     3 C2   C3   N11
CONECT      C2     3 C1   N8   N9
CONECT      C3     3 C1   N10  O15
CONECT      C4     3 N8   N10  N12
CONECT      C5     3 N9   N11  S16
CONECT      C6     3 C7   O13  O14
CONECT      C7     4 C6   S16  H1   H2
CONECT      N8     2 C2   C4
CONECT      N9     3 C2   C5   H3
CONECT      N10    3 C3   C4   H4
CONECT      N11    2 C1   C5
CONECT      N12    3 C4   H6   H7
CONECT      O13    1 C6
CONECT      O14    2 C6   H8
CONECT      O15    1 C3
CONECT      S16    2 C5   C7
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 N9
CONECT      H4     1 N10
CONECT      H6     1 N12
CONECT      H7     1 N12
CONECT      H8     1 O14
END   
HET    7PJ             23
HETNAM     7PJ [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acet
HETNAM   2 7PJ ic acid
FORMUL      7PJ    C7 H7 N5 O3 S1

RESIDUE   7PK     49
CONECT      C01    4 C02  C06  O13  H1
CONECT      C02    4 C01  C03  N19  H2
CONECT      C03    4 C02  C04  O14  H3
CONECT      C04    4 C03  C05  O07  H4
CONECT      C05    4 C04  C06  O15  H5
CONECT      C06    4 C01  C05  N21  H6
CONECT      C08    4 C09  O07  O12  H7
CONECT      C09    3 C08  C10  O18
CONECT      C10    4 C09  C17  O16  H8
CONECT      C11    4 C17  C23  O12  H9
CONECT      C17    4 C10  C11  H10  H11
CONECT      C20    4 N19  H12  H13  H14
CONECT      C22    4 N21  H15  H16  H17
CONECT      C23    4 C11  H18  H19  H20
CONECT      N19    3 C02  C20  H21
CONECT      N21    3 C06  C22  H23
CONECT      O07    2 C04  C08
CONECT      O12    2 C08  C11
CONECT      O13    2 C01  H25
CONECT      O14    2 C03  H26
CONECT      O15    2 C05  H27
CONECT      O16    2 C10  H28
CONECT      O18    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N19
CONECT      H23    1 N21
CONECT      H25    1 O13
CONECT      H26    1 O14
CONECT      H27    1 O15
CONECT      H28    1 O16
END   
HET    7PK             49
HETNAM     7PK (2~{S},4~{S},6~{R})-2-[(2~{S},3~{R},5~{S},6~{R})-3,5-bi
HETNAM   2 7PK s(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-met
HETNAM   3 7PK hyl-4-oxidanyl-oxan-3-one
FORMUL      7PK    C14 H26 N2 O7

RESIDUE   7PL     48
CONECT      C10    3 N09  N11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C21    4 C19  F22  F23  F24
CONECT      C26    3 C28  N25  O27
CONECT      C28    4 C26  C29  C30  H5
CONECT      C01    3 C02  C06  N25
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H9
CONECT      C08    3 C13  N07  N09
CONECT      C12    3 C13  N11  N14
CONECT      C16    3 C15  C17  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C20  C21  C18
CONECT      C29    4 C28  C30  H12  H13
CONECT      C30    4 C28  C29  H14  H15
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      N07    3 C05  C08  H16
CONECT      N09    2 C10  C08
CONECT      N11    2 C10  C12
CONECT      N14    3 C15  C12  H17
CONECT      N25    3 C26  C01  H18
CONECT      O27    1 C26
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C28
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 N07
CONECT      H17    1 N14
CONECT      H18    1 N25
END   
HET    7PL             48
HETNAM     7PL N-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-
HETNAM   2 7PL yl]amino]phenyl]cyclopropanecarboxamide
FORMUL      7PL    C21 H18 F3 N5 O

RESIDUE   7PM     33
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   C13
CONECT      C7     3 C8   C10  N14
CONECT      C8     3 C7   N15  N16
CONECT      C9     3 N14  N16  S22
CONECT      C10    3 C7   N17  O20
CONECT      C11    3 N15  N17  N18
CONECT      C12    3 C13  O19  O21
CONECT      C13    4 C6   C12  S22  H6
CONECT      N14    2 C7   C9
CONECT      N15    2 C8   C11
CONECT      N16    3 C8   C9   H8
CONECT      N17    3 C10  C11  H9
CONECT      N18    3 C11  H10  H11
CONECT      O19    1 C12
CONECT      O20    1 C10
CONECT      O21    2 C12  H12
CONECT      S22    2 C9   C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C13
CONECT      H8     1 N16
CONECT      H9     1 N17
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H12    1 O21
END   
HET    7PM             33
HETNAM     7PM (2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl
HETNAM   2 7PM ](phenyl)acetic acid
FORMUL      7PM    C13 H11 N5 O3 S1

RESIDUE   7PP     53
CONECT      CL     1 C1
CONECT      C1     3 CL   N5   C2
CONECT      N5     2 C1   C21
CONECT      C21    3 N5   N4   N3
CONECT      N4     3 C21  HN4 HN4A
CONECT      N3     2 C21  C20
CONECT      C20    3 N3   C2   N1
CONECT      C2     3 C1   C20  C3
CONECT      N1     3 C20  C11  C10
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    3 C11  C18  N2
CONECT      C18    3 C12  C19  C16
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C16    3 C18  O2   C14
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   H17 H17A H17B
CONECT      C14    3 C16  C15  C13
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C13    3 C14  N2   H13
CONECT      N2     2 C12  C13
CONECT      C10    3 N1   C3   H10
CONECT      C3     3 C2   C10  C4
CONECT      C4     2 C3   C5
CONECT      C5     2 C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C9   C8   O1
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O1     2 C7   HO1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HO1    1 O1
END   
HET    7PP             53
HETSYN     7PP EC44
HETNAM     7PP 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2
HETNAM   2 7PP -yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpe
HETNAM   3 7PP nt-4-yn-2 -ol
FORMUL      7PP    C21 H24 Cl1 N5 O2

RESIDUE   7PQ     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C19  C23
CONECT      C8     3 C3   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H5
CONECT      C11    4 N10  C12  H6   H7
CONECT      C12    4 C11  N13  H8   H9
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15  H11  H12
CONECT      C15    4 C14  O16  H13  H14
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H15  H16
CONECT      C18    4 N13  C17  H17  H18
CONECT      C19    3 C7   C20  C24
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C7   C22  C28
CONECT      C24    3 C19  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C20  C26  H24
CONECT      C28    4 C23  N29  H25  H26
CONECT      N29    3 C28  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 N29
CONECT      H28    1 N29
END   
HET    7PQ             56
HETNAM     7PQ 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl
HETNAM   2 7PQ )ethyl]benzamide
FORMUL      7PQ    C24 H27 N3 O2

RESIDUE   7PR     22
CONECT      C1     3 O5   C    O
CONECT      C2     3 C3   O1   O2
CONECT      C3     4 C2   H1   H2   H3
CONECT      O5     1 C1
CONECT      C      4 C1   H4   H5   H6
CONECT      O      2 C1   PR
CONECT      PR     3 O    O3   O1
CONECT      O3     2 PR   C4
CONECT      C4     3 O3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   H7   H8   H9
CONECT      O1     2 C2   PR
CONECT      O2     1 C2
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
END   
HET    7PR             22
HETNAM     7PR praseodymium triacetate
FORMUL      7PR    C6 H9 O6 Pr1

RESIDUE   7PS     27
CONECT      C1     3 C2   C3   N12
CONECT      C2     3 C1   N9   N10
CONECT      C3     3 C1   N11  O16
CONECT      C4     3 N9   N11  N13
CONECT      C5     3 N10  N12  S17
CONECT      C6     3 C8   N14  O15
CONECT      C7     4 N14  H1   H2   H3
CONECT      C8     4 C6   S17  H4   H5
CONECT      N9     2 C2   C4
CONECT      N10    3 C2   C5   H6
CONECT      N11    3 C3   C4   H7
CONECT      N12    2 C1   C5
CONECT      N13    3 C4   H9   H10
CONECT      N14    3 C6   C7   H11
CONECT      O15    1 C6
CONECT      O16    1 C3
CONECT      S17    2 C5   C8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N10
CONECT      H7     1 N11
CONECT      H9     1 N13
CONECT      H10    1 N13
CONECT      H11    1 N14
END   
HET    7PS             27
HETNAM     7PS 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N
HETNAM   2 7PS -methylacetamide
FORMUL      7PS    C8 H10 N6 O2 S1

RESIDUE   7PT     36
CONECT      C1     4 C2   C14  C8   H1
CONECT      O1     2 C10  C9
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   C8   C9
CONECT      C5     4 C4   C12  C6   H5
CONECT      C15    4 C2   H6   H7   H8
CONECT      C14    4 C1   H9   H10  H11
CONECT      C7     3 C6   C8   H12
CONECT      C12    4 C5   O3   H14  H15
CONECT      C10    4 O1   C9   H16  H17
CONECT      C13    3 C6   O4   O5
CONECT      C11    3 C9   O2   O3
CONECT      C6     3 C5   C7   C13
CONECT      C8     4 C1   C4   C7   H19
CONECT      C9     4 O1   C4   C10  C11
CONECT      O4     1 C13
CONECT      O2     1 C11
CONECT      O5     2 C13  H20
CONECT      O3     2 C12  C11
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C7
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H19    1 C8
CONECT      H20    1 O5
END   
HET    7PT             36
HETSYN     7PT (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a'
HETSYN   2 7PT ,9a'-tetrahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c
HETSYN   3 7PT ]pyran]-9 '-carboxylic acid
HETNAM     7PT pentalenolactone
FORMUL      7PT    C15 H16 O5

RESIDUE   7PU     48
CONECT      C10    3 N09  N11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C21    4 C19  F22  F23  H5
CONECT      C28    4 C27  C29  H6   H7
CONECT      C01    3 C02  C06  N24
CONECT      C02    3 C01  C03  H8
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H11
CONECT      C08    3 C13  N07  N09
CONECT      C12    3 C13  N11  N14
CONECT      C16    3 C15  C17  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C20  C21  C18
CONECT      C25    3 C27  N24  O26
CONECT      C27    4 C28  C25  C29  H14
CONECT      C29    4 C28  C27  H15  H16
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      N07    3 C05  C08  H17
CONECT      N09    2 C10  C08
CONECT      N11    2 C10  C12
CONECT      N14    3 C15  C12  H18
CONECT      N24    3 C01  C25  H19
CONECT      O26    1 C25
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C06
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N07
CONECT      H18    1 N14
CONECT      H19    1 N24
END   
HET    7PU             48
HETNAM     7PU N-[3-[[6-[[3-[bis(fluoranyl)methyl]phenyl]amino]pyrimid
HETNAM   2 7PU in-4-yl]amino]phenyl]cyclopropanecarboxamide
FORMUL      7PU    C21 H19 F2 N5 O

RESIDUE   7PV     38
CONECT      C10    3 C09  C11  C19
CONECT      C13    3 C12  S14  C18
CONECT      C21    3 C22  C04  N20
CONECT      C22    3 C21  O23  N24
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N24
CONECT      N03    2 C02  C04
CONECT      C04    3 C21  N03  N05
CONECT      N05    3 C04  C06  H3
CONECT      C06    3 N05  S07  N20
CONECT      S07    2 C06  C08
CONECT      C08    4 S07  C09  H4   H5
CONECT      C09    4 C10  C08  H6   H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      S14    4 C13  N15  O16  O17
CONECT      N15    3 S14  H10  H11
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      C18    3 C13  C19  H12
CONECT      C19    3 C10  C18  H13
CONECT      N20    2 C21  C06
CONECT      O23    1 C22
CONECT      N24    3 C22  C02  H15
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N05
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N15
CONECT      H11    1 N15
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H15    1 N24
END   
HET    7PV             38
HETNAM     7PV 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl
HETNAM   2 7PV ]ethyl}benzene-1-sulfonamide
FORMUL      7PV    C13 H14 N6 O3 S2

RESIDUE   7PW     64
CONECT      C1     3 C2   C28  H1
CONECT      C2     3 C1   C27  H2
CONECT      C4     3 C25  C5   H3
CONECT      C39    3 C38  C40  H4
CONECT      C38    3 C39  C36  H5
CONECT      C36    3 C38  F37  C42
CONECT      F37    1 C36
CONECT      C42    3 C36  C41  H6
CONECT      C41    3 C42  C40  H7
CONECT      C40    3 C39  C41  C25
CONECT      C25    3 C4   C40  C26
CONECT      C26    3 C25  C14  H8
CONECT      C14    3 C26  F30  C20
CONECT      F30    1 C14
CONECT      C5     3 C4   F6   C20
CONECT      F6     1 C5
CONECT      C20    3 C14  C5   C31
CONECT      C31    4 C20  C32  N34  H9
CONECT      C32    4 C31  N33  H10  H11
CONECT      N33    3 C32  C9   C11
CONECT      C9     3 N33  C10  H12
CONECT      C10    3 C9   N21  H13
CONECT      N21    2 C10  C11
CONECT      C11    3 N33  N21  H14
CONECT      N34    3 C31  C3   H15
CONECT      C3     3 N34  O13  C19
CONECT      O13    1 C3
CONECT      C19    3 C3   C17  C15
CONECT      C17    3 C19  C18  H16
CONECT      C18    3 C17  C24  H17
CONECT      C15    3 C19  C16  H18
CONECT      C16    3 C15  C24  H19
CONECT      C24    3 C18  C16  C23
CONECT      C23    3 C24  O35  N22
CONECT      O35    2 C23  C8
CONECT      N22    2 C23  N12
CONECT      N12    2 N22  C8
CONECT      C8     3 O35  N12  C7
CONECT      C7     3 C8   C27  C29
CONECT      C27    3 C2   C7   H20
CONECT      C28    3 C1   C29  H21
CONECT      C29    3 C7   C28  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C39
CONECT      H5     1 C38
CONECT      H6     1 C42
CONECT      H7     1 C41
CONECT      H8     1 C26
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 N34
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
END   
HET    7PW             64
HETNAM     7PW N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-b
HETNAM   2 7PW iphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)b
HETNAM   3 7PW enzamide
FORMUL      7PW    C32 H22 F3 N5 O2

RESIDUE   7PY     47
CONECT      CAX    4 OAW HAX1 HAX2 HAX3
CONECT      OAW    2 CAX  CAS
CONECT      CAS    3 OAW  CAR  CAT
CONECT      CAR    3 CAS  CAF  HAR
CONECT      CAT    3 CAS  OAY  CAU
CONECT      OAY    2 CAT  CAZ
CONECT      CAZ    4 OAY HAZ1 HAZ2 HAZ3
CONECT      CAU    3 CAT  OBA  CAV
CONECT      OBA    2 CAU  CBB
CONECT      CBB    4 OBA HBB1 HBB2 HBB3
CONECT      CAV    3 CAU  CAF  HAV
CONECT      CAF    3 CAR  CAV  NAE
CONECT      NAE    3 CAF  CAD  HAE
CONECT      CAD    3 NAE  NAG  NAC
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAG  CAA  NAI
CONECT      NAC    2 CAD  CAB
CONECT      CAB    3 NAC  CAA  HAB
CONECT      CAA    3 CAH  CAB  CAL
CONECT      CAL    3 CAA  CAK  HAL
CONECT      CAK    3 CAL  NAI  HAK
CONECT      NAI    3 CAH  CAK  CAJ
CONECT      CAJ    3 NAI  CAM  NAQ
CONECT      CAM    3 CAJ  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  NAQ  HAP
CONECT      NAQ    2 CAJ  CAP
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HAR    1 CAR
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAV    1 CAV
CONECT      HAE    1 NAE
CONECT      HAB    1 CAB
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
END   
HET    7PY             47
HETNAM     7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,
HETNAM   2 7PY 3-D]PYRIMIDIN-2-AMINE
FORMUL      7PY    C20 H19 N5 O3

RESIDUE   7PZ    104
CONECT      C10    4 C08 H101 H103 H102
CONECT      C20    4 C21  C19 H202 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H222 H221
CONECT      C24    3 C26  N23  O25
CONECT      C26    4 C24  C44  N27 H261
CONECT      C28    3 C30  N27  O29
CONECT      C01    3 C02  C37 H011
CONECT      C02    3 C01  C03  C35
CONECT      C03    4 C02  N04 H031 H032
CONECT      C05    3 C07  N04  O06
CONECT      C07    4 C05  C08  N11 H071
CONECT      C08    4 C10  C07  C09 H081
CONECT      C09    4 C08 H093 H091 H092
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C12  C19  N15 H141
CONECT      C16    3 N15  N17  N18
CONECT      C19    4 C20  C14 H192 H191
CONECT      C30    4 C28  C39  N31  H1
CONECT      C32    3 C33  N31  O38
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    3 C33  C35  C36
CONECT      C35    3 C02  C34 H351
CONECT      C36    3 C34  C37 H361
CONECT      C37    3 C01  C36 H371
CONECT      C39    4 C30  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H422 H421
CONECT      C44    4 C26  C45 H441 H442
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  N48 H472 H471
CONECT      N04    3 C03  C05 H041
CONECT      N11    3 C07  C12 H111
CONECT      N15    3 C14  C16 H151
CONECT      N17    3 C16  H2  H171
CONECT      N18    2 C16 H181
CONECT      N23    3 C22  C24 H231
CONECT      N27    3 C26  C28 H271
CONECT      N31    3 C30  C32 H311
CONECT      N43    3 C42 H432  H3
CONECT      N48    3 C47 H482 H481
CONECT      O06    1 C05
CONECT      O13    1 C12
CONECT      O25    1 C24
CONECT      O29    1 C28
CONECT      O38    1 C32
CONECT     H101    1 C10
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H093    1 C09
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H141    1 C14
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H1     1 C30
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     H041    1 N04
CONECT     H111    1 N11
CONECT     H151    1 N15
CONECT      H2     1 N17
CONECT     H171    1 N17
CONECT     H181    1 N18
CONECT     H231    1 N23
CONECT     H271    1 N27
CONECT     H311    1 N31
CONECT     H432    1 N43
CONECT      H3     1 N43
CONECT     H482    1 N48
CONECT     H481    1 N48
END   
HET    7PZ            104
HETNAM     7PZ 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)
HETNAM   2 7PZ -4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6
HETNAM   3 7PZ ,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),2
HETNAM   4 7PZ 3-trien-8-yl]guanidine
FORMUL      7PZ    C33 H56 N10 O5

RESIDUE   7Q1     20
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C04  C08  O13  H6
CONECT      C08    3 C07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  H7
CONECT      C11    3 N10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C07  C11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 N10
END   
HET    7Q1             20
HETNAM     7Q1 (5R)-5-phenyl-1,3-oxazolidine-2,4-dione
FORMUL      7Q1    C9 H7 N1 O3

RESIDUE   7Q2     58
CONECT      CAA    4 CAB  CAD  H1   H2
CONECT      CAB    4 CAA  CAG  H3   H4
CONECT      CAD    3 CAA  CAF  OAC
CONECT      CAE    4 CAF  H5   H6   H7
CONECT      CAF    4 CAD  CAE  CAG  CAH
CONECT      CAG    4 CAB  CAF  CAI  H8
CONECT      CAH    4 CAF  CAK  H9   H10
CONECT      CAI    4 CAG  CAJ  CAL  H11
CONECT      CAJ    4 CAI  CAM  H12  H13
CONECT      CAK    4 CAH  CAL  H14  H15
CONECT      CAL    4 CAI  CAK  CAP  H16
CONECT      CAM    3 CAJ  CAQ  OAN
CONECT      CAO    4 CAP  H17  H18  H19
CONECT      CAP    4 CAL  CAO  CAQ  CAR
CONECT      CAQ    4 CAM  CAP  CAS  H20
CONECT      CAR    4 CAP  CAT  H21  H22
CONECT      CAS    4 CAQ  CAU  H23  H24
CONECT      CAT    4 CAR  CAU  H25  H26
CONECT      CAU    3 CAS  CAT  NAV
CONECT      CAX    4 CAY  OAW  H27  H28
CONECT      CAY    4 CAX  NAZ  H29  H30
CONECT      NAV    2 CAU  OAW
CONECT      NAZ    3 CAY  H31  H32
CONECT      OAC    1 CAD
CONECT      OAN    1 CAM
CONECT      OAW    2 CAX  NAV
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAQ
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H25    1 CAT
CONECT      H26    1 CAT
CONECT      H27    1 CAX
CONECT      H28    1 CAX
CONECT      H29    1 CAY
CONECT      H30    1 CAY
CONECT      H31    1 NAZ
CONECT      H32    1 NAZ
END   
HET    7Q2             58
HETSYN     7Q2 Istaroxime
HETNAM     7Q2 (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13
HETNAM   2 7Q2 -dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclo
HETNAM   3 7Q2 penta[a]phenanthrene-6,17-dione
FORMUL      7Q2    C21 H32 N2 O3

RESIDUE   7Q3     89
CONECT      C13    4 C11  N14 H131 H132
CONECT      C15    3 C17  N14  O16
CONECT      C17    4 C15  C22  N18 H171
CONECT      C22    4 C17  C23 H222 H221
CONECT      C24    4 C23  C25 H241 H242
CONECT      C01    4 C36  C38  N02 H011
CONECT      C03    3 C05  N02  O04
CONECT      C05    4 C03  N06 H052 H051
CONECT      C07    3 C09  N06  O08
CONECT      C09    4 C07  N10 H091 H092
CONECT      C11    3 C13  N10  O12
CONECT      C19    3 N18  N20  N21
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 C24  N26 H252 H251
CONECT      C27    3 C29  N26  O28
CONECT      C29    4 C27  C30  N35  H1
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  N34 H331 H332
CONECT      C36    3 C01  N35  O37
CONECT      C38    4 C01  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N42 H411 H412
CONECT      N02    3 C01  C03 H021
CONECT      N06    3 C05  C07 H061
CONECT      N10    3 C09  C11 H101
CONECT      N14    3 C13  C15 H141
CONECT      N18    3 C17  C19 H181
CONECT      N20    3 C19  H2  H201
CONECT      N21    2 C19 H211
CONECT      N26    3 C25  C27 H261
CONECT      N34    3 C33 H341 H342
CONECT      N35    3 C29  C36 H351
CONECT      N42    3 C41 H421  H4
CONECT      O04    1 C03
CONECT      O08    1 C07
CONECT      O12    1 C11
CONECT      O16    1 C15
CONECT      O28    1 C27
CONECT      O37    1 C36
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H011    1 C01
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT      H1     1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H021    1 N02
CONECT     H061    1 N06
CONECT     H101    1 N10
CONECT     H141    1 N14
CONECT     H181    1 N18
CONECT      H2     1 N20
CONECT     H201    1 N20
CONECT     H211    1 N21
CONECT     H261    1 N26
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H351    1 N35
CONECT     H421    1 N42
CONECT      H4     1 N42
END   
HET    7Q3             89
HETNAM     7Q3 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11
HETNAM   2 7Q3 ,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacycl
HETNAM   3 7Q3 odocos-18-yl]guanidine
FORMUL      7Q3    C25 H47 N11 O6

RESIDUE   7Q5     68
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C08  C16  H3
CONECT      C17    3 C16  C18  O20
CONECT      C24    4 N22  C35  H4   H5
CONECT      C26    3 C25  C27  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    3 C02  C05  C09
CONECT      C02    4 C01  C03  O07  H9
CONECT      C03    4 C02  C04  S32  H10
CONECT      C04    4 C03  C06  H11  H12
CONECT      C05    3 C01  C06  C08
CONECT      C06    4 C04  C05  O07  H14
CONECT      O07    2 C02  C06
CONECT      C08    3 C15  C05  C19
CONECT      C09    3 C10  C01  C14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  O21
CONECT      C14    3 C13  C09  H16
CONECT      C16    3 C15  C17  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C08  C18  H19
CONECT      O20    2 C17  H20
CONECT      O21    2 C12  H21
CONECT      N22    3 C24  C23  S32
CONECT      C23    3 N22  C25  C29
CONECT      C25    3 C26  C23  H22
CONECT      C27    3 C26  C28  C30
CONECT      C29    3 C28  C23  H23
CONECT      C30    3 C27  C1   H24
CONECT      C1     3 C30  H25  C2
CONECT      S32    4 C03  N22  O33  O34
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C35    4 C24  F36  F37  F38
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      F38    1 C35
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H22    1 C25
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C1
CONECT      C2     3 C1   O2   O1
CONECT      O2     2 C2   C4
CONECT      C4     4 O2   H8   H13  H26
CONECT      O1     1 C2
CONECT      H8     1 C4
CONECT      H13    1 C4
CONECT      H26    1 C4
END   
HET    7Q5             68
HETNAM     7Q5 methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxa
HETNAM   2 7Q5 bicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroeth
HETNAM   3 7Q5 yl)amino}phenyl)prop-2-enoate
FORMUL      7Q5    C30 H26 F3 N1 O7 S1

RESIDUE   7Q7     50
CONECT      CAZ    4 OAY  H1   H2   H3
CONECT      OAY    2 CAZ  CAB
CONECT      CAB    3 OAY  CAA  CAC
CONECT      CAA    3 CAB  CAF  H4
CONECT      CAC    3 CAB  OBA  CAD
CONECT      OBA    2 CAC  CBB
CONECT      CBB    4 OBA  H5   H6   H7
CONECT      CAD    3 CAC  OBC  CAE
CONECT      OBC    2 CAD  CBD
CONECT      CBD    4 OBC  H8   H9   H10
CONECT      CAE    3 CAD  CAF  H11
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  NAH  CAL
CONECT      NAH    2 CAG  CAI
CONECT      CAI    3 NAH  CAJ  H12
CONECT      CAJ    3 CAI  CAK  H13
CONECT      CAK    3 CAJ  NAM  CAL
CONECT      NAM    3 CAK  CAN  H14
CONECT      CAL    3 CAG  CAK  NAO
CONECT      NAO    2 CAL  CAN
CONECT      CAN    3 NAM  NAO  CAP
CONECT      CAP    3 CAN  CAU  CAQ
CONECT      CAU    3 CAP  CAX  CAT
CONECT      CAX    3 CAU  CAW  H16
CONECT      CAW    3 CAX  NAV  H17
CONECT      NAV    3 CAW  CAT  H18
CONECT      CAT    3 CAU  NAV  CAS
CONECT      CAS    3 CAT  CAR  H19
CONECT      CAR    3 CAS  CAQ  H20
CONECT      CAQ    3 CAP  CAR  H21
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAA
CONECT      H5     1 CBB
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CBD
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CAE
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 NAM
CONECT      H16    1 CAX
CONECT      H17    1 CAW
CONECT      H18    1 NAV
CONECT      H19    1 CAS
CONECT      H20    1 CAR
CONECT      H21    1 CAQ
END   
HET    7Q7             50
HETNAM     7Q7 2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo
HETNAM   2 7Q7 [4,5-c]pyridine
FORMUL      7Q7    C23 H20 N4 O3

RESIDUE   7Q9     96
CONECT      C1     4 C2   O11  H1   H2
CONECT      C2     4 C1   C3   O21  H3
CONECT      C3     4 C2   O31  H4   H5
CONECT      N      4 C12  C13  C14  C15
CONECT      P      4 O11  O12  O13  O14
CONECT      C11    4 C12  O12  H6   H7
CONECT      O11    2 C1   P
CONECT      C12    4 N    C11  H8   H9
CONECT      O12    2 P    C11
CONECT      C13    4 N    H10  H11  H12
CONECT      O13    1 P
CONECT      C14    4 N    H13  H14  H15
CONECT      O14    2 P    H16
CONECT      C15    4 N    H17  H18  H19
CONECT      C21    3 O21  C22  O22
CONECT      O21    2 C2   C21
CONECT      C22    4 C21  C23  H20  H21
CONECT      O22    1 C21
CONECT      C23    4 C22  H22  H23  H24
CONECT      C31    3 O31  C32  O32
CONECT      O31    2 C3   C31
CONECT      C32    4 C31  C33  H25  H26
CONECT      O32    1 C31
CONECT      C33    4 C32  C34  H27  H28
CONECT      C34    4 C33  C35  H29  H30
CONECT      C35    4 C34  C36  H31  H32
CONECT      C36    4 C35  C37  H33  H34
CONECT      C37    4 C36  C38  H35  H36
CONECT      C38    4 C37  C39  H37  H38
CONECT      C39    3 C38 C310  H39
CONECT     C310    3 C39 C311  H40
CONECT     C311    4C310 C312  H41  H42
CONECT     C312    4C311 C313  H43  H44
CONECT     C313    4C312 C314  H45  H46
CONECT     C314    4C313 C315  H47  H48
CONECT     C315    4C314 C316  H49  H50
CONECT     C316    4C315 C317  H51  H52
CONECT     C317    4C316 C318  H53  H54
CONECT     C318    4C317  H55  H56  H57
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
xxCONECT      H16    1 O14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1C310
CONECT      H41    1C311
CONECT      H42    1C311
CONECT      H43    1C312
CONECT      H44    1C312
CONECT      H45    1C313
CONECT      H46    1C313
CONECT      H47    1C314
CONECT      H48    1C314
CONECT      H49    1C315
CONECT      H50    1C315
CONECT      H51    1C316
CONECT      H52    1C316
CONECT      H53    1C317
CONECT      H54    1C317
CONECT      H55    1C318
CONECT      H56    1C318
CONECT      H57    1C318
END   
HET    7Q9             96
HETNAM     7Q9 [(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy
HETNAM   2 7Q9 ]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9
HETNAM   3 7Q9 -enoate
FORMUL      7Q9    C29 H57 N1 O8 P1 1+

RESIDUE   7QA     40
CONECT      C10    4 C09  N11  C12  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  N03  C19  H5
CONECT      N03    3 C02  C04  H6
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  N15  H7
CONECT      C07    4 C06  C08  H8   H9
CONECT      C08    4 C07  C09  H10  H11
CONECT      C09    4 C10  C08  H12  H13
CONECT      N11    3 C10  H14  H15
CONECT      C12    3 C10  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H17
CONECT      N15    3 C06  C16  H18
CONECT      C16    3 N15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H19
CONECT      C19    3 C02  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H20
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 N03
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 N11
CONECT      H15    1 N11
CONECT      H17    1 O14
CONECT      H18    1 N15
CONECT      H19    1 O18
CONECT      H20    1 O21
END   
HET    7QA             40
HETNAM     7QA (2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethy
HETNAM   2 7QA l]amino}-7-oxoheptanoic acid
FORMUL      7QA    C11 H19 N3 O7

RESIDUE   7QB    129
CONECT      N1     3 C7   C8   H1
CONECT      N3     3 C14  C46  C18
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N1   C6   C2
CONECT      C8     3 N1   C48  C9
CONECT      C10    3 N9   C9   N2
CONECT      C13    3 C14  C12  H5
CONECT      C15    3 C16  C14  H6
CONECT      C17    4 O1   H7   H8   H9
CONECT      C20    4 C21  N4   H10  H11
CONECT      C21    3 C20  O2   N5
CONECT      C22    4 N5   C41  C23  H12
CONECT      C24    4 N6   C25  H13  H14
CONECT      C26    4 C27  C25  H15  H16
CONECT      C28    3 C27  O5   N7
CONECT      F2     1 C49
CONECT      C49    4 F2   F    F1   C48
CONECT      F      1 C49
CONECT      F1     1 C49
CONECT      C48    3 C8   C49  C47
CONECT      C3     3 C4   C2   H17
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   C    H18
CONECT      C      4 N    H19  H20  H21
CONECT      C47    3 C48  N9   H22
CONECT      N9     2 C10  C47
CONECT      C9     3 C8   C10  H23
CONECT      N2     3 C10  C11  H24
CONECT      C11    3 N2   C16  C12
CONECT      C16    3 C15  C11  O1
CONECT      O1     2 C17  C16
CONECT      C14    3 N3   C13  C15
CONECT      C12    3 C13  C11  H25
CONECT      C46    4 N3   C45  H26  H27
CONECT      C45    4 C46  N4   H28  H29
CONECT      N4     3 C20  C45  C19
CONECT      C19    4 N4   C18  H31  H32
CONECT      C18    4 N3   C19  H33  H34
CONECT      O2     1 C21
CONECT      N5     3 C21  C22  H35
CONECT      C41    4 C22  C44  C43  C42
CONECT      C44    4 C41  H36  H37  H38
CONECT      C43    4 C41  H39  H40  H41
CONECT      C42    4 C41  H42  H43  H44
CONECT      C23    3 C22  O3   N6
CONECT      O3     1 C23
CONECT      N6     3 C24  C23  C27
CONECT      C27    4 C26  C28  N6   H45
CONECT      C25    4 C24  C26  O4   H46
CONECT      O4     2 C25  H47
CONECT      O5     1 C28
CONECT      N7     3 C28  C29  H48
CONECT      C29    4 N7   C30  C31  H49
CONECT      C30    4 C29  H50  H51  H52
CONECT      C31    3 C29  C36  C32
CONECT      C36    3 C31  C35  H53
CONECT      C35    3 C36  C34  H54
CONECT      C34    3 C35  C33  C37
CONECT      C33    3 C34  C32  H55
CONECT      C32    3 C31  C33  H56
CONECT      C37    3 C34  C39  S
CONECT      C39    3 C37  C40  N8
CONECT      C40    4 C39  H57  H58  H59
CONECT      N8     2 C39  C38
CONECT      C38    3 N8   S    H60
CONECT      S      2 C37  C38
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C3
CONECT      H18    1 N
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C47
CONECT      H23    1 C9
CONECT      H24    1 N2
CONECT      H25    1 C12
CONECT      H26    1 C46
CONECT      H27    1 C46
CONECT      H28    1 C45
CONECT      H29    1 C45
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 N5
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C43
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 C42
CONECT      H43    1 C42
CONECT      H44    1 C42
CONECT      H45    1 C27
CONECT      H46    1 C25
CONECT      H47    1 O4
CONECT      H48    1 N7
CONECT      H49    1 C29
CONECT      H50    1 C30
CONECT      H51    1 C30
CONECT      H52    1 C30
CONECT      H53    1 C36
CONECT      H54    1 C35
CONECT      H55    1 C33
CONECT      H56    1 C32
CONECT      H57    1 C40
CONECT      H58    1 C40
CONECT      H59    1 C40
CONECT      H60    1 C38
END   
HET    7QB            129
HETSYN     7QB (2S,4R)-1-[(2S)-2-[2-[4-[3-methoxy-4-[[4-[[2-(methylcar
HETSYN   2 7QB bamoyl)phenyl]amino]-5-(trifluoromethyl)pyridin-2-yl]am
HETSYN   3 7QB ino]phenyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-b
HETSYN   4 7QB utanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl
HETSYN   5 7QB ]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
HETNAM     7QB (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(
HETNAM   2 7QB methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridi
HETNAM   3 7QB n-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimet
HETNAM   4 7QB hylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)e
HETNAM   5 7QB thyl)pyrrolidine-2-carboxamide
FORMUL      7QB    C50 H59 F3 N10 O6 S1

RESIDUE   7QC     46
CONECT      C10    3 C07  C11  H1
CONECT      C15    3 C06  C14  O16
CONECT      C17    4 O16  H2   H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  C25
CONECT      C26    3 C19  C25  H7
CONECT      C01    4 N02  H8   H9   H10
CONECT      C03    3 N02  N04  H11
CONECT      C05    3 C06  C18  N04
CONECT      C06    3 C15  C05  C07
CONECT      C07    3 C10  C06  O08
CONECT      C09    4 O08  H12  H13  H14
CONECT      C11    3 C10  C12  C14
CONECT      C12    4 C11  N13  H15  H16
CONECT      C14    3 C15  C11  H17
CONECT      C18    3 C05  C19  N02
CONECT      C19    3 C20  C26  C18
CONECT      C23    2 C22  N24
CONECT      C25    3 C22  C26  H18
CONECT      N02    3 C01  C03  C18
CONECT      N04    2 C03  C05
CONECT      N13    3 C12  H19  H20
CONECT      N24    1 C23
CONECT      O08    2 C07  C09
CONECT      O16    2 C15  C17
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C25
CONECT      H19    1 N13
CONECT      H20    1 N13
END   
HET    7QC             46
HETNAM     7QC 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-im
HETNAM   2 7QC idazol-4-yl]benzenecarbonitrile
FORMUL      7QC    C20 H20 N4 O2

RESIDUE   7QD     23
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C06
CONECT      C03    3 C02  O04  O05
CONECT      O04    1 C03
CONECT      O05    2 C03  H1
CONECT      C06    4 C02  C07 H062 H061
CONECT      C07    4 C06  O08  C09  C12
CONECT      O08    2 C07 H081
CONECT      C09    3 C07  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H2
CONECT      C12    4 C07  C13 H121 H122
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13  H3
CONECT      O15    1 C13
CONECT      H1     1 O05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H081    1 O08
CONECT      H2     1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H3     1 O14
END   
HET    7QD             23
HETNAM     7QD (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
FORMUL      7QD    C7 H8 O8

RESIDUE   7QE     12
CONECT      C2     3 N1   C1   C3
CONECT      N1     2 C2   O3
CONECT      O2     2 C1   H1
CONECT      C1     3 C2   O2   O1
CONECT      C3     4 C2   F1   F2   F3
CONECT      F1     1 C3
CONECT      F2     1 C3
CONECT      F3     1 C3
CONECT      O1     1 C1
CONECT      O3     2 N1   H31
CONECT      H1     1 O2
CONECT      H31    1 O3
END   
HET    7QE             12
HETNAM     7QE (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
FORMUL      7QE    C3 H2 F3 N1 O3

RESIDUE   7QG     92
CONECT      C10    4 C09  C11 H101 H102
CONECT      C13    4 C12  N14 H131 H132
CONECT      C15    3 C09  N17  O16
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    3 C18  N26  O25
CONECT      C28    4 C27  C29 H282 H281
CONECT      C01    3 C43  N03  O02
CONECT      C04    4 C05  N03 H042 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    3 C05  N08  O07
CONECT      C09    4 C10  C15  N08  H1
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C13  C11 H122 H121
CONECT      C18    4 C24  C19  N17 H181
CONECT      C19    4 C20  C18 H191 H192
CONECT      C27    4 C28  N26 H271 H272
CONECT      C29    4 C28  C30 H292 H291
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C36  N32 H311
CONECT      C33    3 N32  N34  N35
CONECT      C36    3 C31  N38  O37
CONECT      C39    4 C40  N38 H392 H391
CONECT      C40    3 C39  N42  O41
CONECT      C43    4 C01  N42 H431 H432
CONECT      N03    3 C01  C04 H031
CONECT      N08    3 C06  C09 H081
CONECT      N14    3 C13  H2  H141
CONECT      N17    3 C15  C18 H171
CONECT      N23    3 C22 H232  H3
CONECT      N26    3 C24  C27 H261
CONECT      N32    3 C31  C33 H321
CONECT      N34    3 C33 H341  H4
CONECT      N35    2 C33 H352
CONECT      N38    3 C36  C39 H381
CONECT      N42    3 C40  C43 H421
CONECT      O02    1 C01
CONECT      O07    1 C06
CONECT      O16    1 C15
CONECT      O25    1 C24
CONECT      O37    1 C36
CONECT      O41    1 C40
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT      H1     1 C09
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H031    1 N03
CONECT     H081    1 N08
CONECT      H2     1 N14
CONECT     H141    1 N14
CONECT     H171    1 N17
CONECT     H232    1 N23
CONECT      H3     1 N23
CONECT     H261    1 N26
CONECT     H321    1 N32
CONECT     H341    1 N34
CONECT      H4     1 N34
CONECT     H352    1 N35
CONECT     H381    1 N38
CONECT     H421    1 N42
END   
HET    7QG             92
HETNAM     7QG 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12
HETNAM   2 7QG ,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacycl
HETNAM   3 7QG otricos-19-yl]guanidine
FORMUL      7QG    C26 H49 N11 O6

RESIDUE   7QH     17
CONECT      C01    4 C02  F01  F02  F03
CONECT      C02    3 C01  C03  N01
CONECT      C03    3 C02  O01  O02
CONECT      C04    3 N02  N03  O03
CONECT      F01    1 C01
CONECT      F02    1 C01
CONECT      F03    1 C01
CONECT      N01    2 C02  N02
CONECT      N02    3 C04  N01  H3
CONECT      N03    3 C04  H4   H5
CONECT      O01    2 C03  H6
CONECT      O02    1 C03
CONECT      O03    1 C04
CONECT      H3     1 N02
CONECT      H4     1 N03
CONECT      H5     1 N03
CONECT      H6     1 O01
END   
HET    7QH             17
HETNAM     7QH (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoroprop
HETNAM   2 7QH anoic acid
FORMUL      7QH    C4 H4 F3 N3 O3

RESIDUE   7QM     73
CONECT      C10    4 C09  C11  O19  H1
CONECT      C13    4 C15  C12  O14  H2
CONECT      C15    4 C13  O16  H3   H4
CONECT      C22    4 C23  O21  O27  H5
CONECT      C24    4 C23  C25  O31  H6
CONECT      C26    4 C28  C25  O27  H7
CONECT      C28    4 C26  N29  H8   H9
CONECT      C01    4 C02  C06  H10  H11
CONECT      C02    4 C01  C03  N33  H12
CONECT      C03    4 C02  C04  O21  H13
CONECT      C04    4 C03  C05  O20  H14
CONECT      C05    4 C04  C06  O08  H15
CONECT      C06    4 C01  C05  N07  H16
CONECT      C09    4 C10  O08  O14  H17
CONECT      C11    4 C10  C12  N18  H18
CONECT      C12    4 C13  C11  O17  H19
CONECT      C23    4 C22  C24  N32  H20
CONECT      C25    4 C24  C26  O30  H21
CONECT      C71    4 N18  H22  H23  H24
CONECT      N07    3 C06  H25  H26
CONECT      N18    3 C11  C71  H28
CONECT      N29    3 C28  H30  H31
CONECT      N32    3 C23  H33  H34
CONECT      N33    3 C02  H36  H37
CONECT      O08    2 C05  C09
CONECT      O14    2 C13  C09
CONECT      O16    2 C15  H39
CONECT      O17    2 C12  H40
CONECT      O19    2 C10  H41
CONECT      O20    2 C04  H42
CONECT      O21    2 C22  C03
CONECT      O27    2 C22  C26
CONECT      O30    2 C25  H43
CONECT      O31    2 C24  H44
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C71
CONECT      H23    1 C71
CONECT      H24    1 C71
CONECT      H25    1 N07
CONECT      H26    1 N07
CONECT      H28    1 N18
CONECT      H30    1 N29
CONECT      H31    1 N29
CONECT      H33    1 N32
CONECT      H34    1 N32
CONECT      H36    1 N33
CONECT      H37    1 N33
CONECT      H39    1 O16
CONECT      H40    1 O17
CONECT      H41    1 O19
CONECT      H42    1 O20
CONECT      H43    1 O30
CONECT      H44    1 O31
END   
HET    7QM             73
HETNAM     7QM (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino
HETNAM   2 7QM )-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-d
HETNAM   3 7QM iamino-2,6-dideoxy-alpha-D-glucopyranoside
FORMUL      7QM    C19 H39 N5 O10

RESIDUE   7QN     54
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O27
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   N10 H91C H92C
CONECT      N10    3 C9   C11  C23
CONECT      C11    4 C6   N10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      C23    4 N10  C24 H231 H232
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      O27    2 C3   H27
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H27    1 O27
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    7QN             54
HETNAM     7QN (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-
HETNAM   2 7QN isoquinolin-1-yl)phenyl]prop-2-enoic acid
FORMUL      7QN    C23 H27 N1 O3

RESIDUE   7QO     33
CONECT      C01    4 C02  C18  O06  H1
CONECT      C02    4 C01  C03  O07  H2
CONECT      C03    4 C02  C04  O09  H3
CONECT      C04    4 C03  C05  O08  H4
CONECT      C05    4 C04  N10  O06  H5
CONECT      C11    3 N10  N12  O17
CONECT      C13    3 C14  N12  N16
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  N10  H7
CONECT      C18    3 C01  O19  O20
CONECT      N10    3 C05  C11  C15
CONECT      N12    2 C11  C13
CONECT      N16    3 C13  H8   H9
CONECT      O06    2 C01  C05
CONECT      O07    2 C02  H10
CONECT      O08    2 C04  H11
CONECT      O09    2 C03  H12
CONECT      O17    1 C11
CONECT      O19    1 C18
CONECT      O20    2 C18  H13
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 N16
CONECT      H9     1 N16
CONECT      H10    1 O07
CONECT      H11    1 O08
CONECT      H12    1 O09
CONECT      H13    1 O20
END   
HET    7QO             33
HETNAM     7QO (2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanyli
HETNAM   2 7QO dene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carbox
HETNAM   3 7QO ylic acid
FORMUL      7QO    C10 H13 N3 O7

RESIDUE   7QP     51
CONECT      C18    4 C16  O40  H1   H2
CONECT      C17    3 C16  C12  C09
CONECT      C16    3 C18  C17  C15
CONECT      C13    3 C12  C20  N14
CONECT      C12    3 C17  C13  O19
CONECT      C11    4 C02  C10  H3   H4
CONECT      C01    4 C02  C06  H5   H6
CONECT      C02    4 C11  C01  C03  H7
CONECT      C03    3 C02  O04  O05
CONECT      C06    4 C01  C08  N07  H8
CONECT      C08    4 C06  C10  C21  H9
CONECT      C09    4 C17  N07  H10  H11
CONECT      O40    2 C18  P41
CONECT      O42    1 P41
CONECT      O43    2 P41  H12
CONECT      O44    2 P41  H13
CONECT      P41    4 O40  O42  O43  O44
CONECT      C10    4 C11  C08  H14  H15
CONECT      C15    3 C16  N14  H16
CONECT      C20    4 C13  H17  H18  H19
CONECT      C21    4 C08  H20  H21  H22
CONECT      N07    3 C06  C09  H23
CONECT      N14    2 C13  C15
CONECT      O04    1 C03
CONECT      O05    2 C03  H25
CONECT      O19    2 C12  H26
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
xxCONECT      H12    1 O43
xxCONECT      H13    1 O44
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C15
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 N07
CONECT      H25    1 O05
CONECT      H26    1 O19
END   
HET    7QP             51
HETNAM     7QP (1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)met
HETNAM   2 7QP hyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-ca
HETNAM   3 7QP rboxylic acid
FORMUL      7QP    C16 H25 N2 O7 P1

RESIDUE   7QQ     25
CONECT      CAB    4 CAK HAB1 HAB2 HAB3
CONECT      CAK    3 CAB  OAC  NAH
CONECT      OAC    1 CAK
CONECT      NAH    3 CAK  CAM  HAH
CONECT      CAM    3 NAH  SAJ  NAG
CONECT      SAJ    2 CAM  CAO
CONECT      NAG    2 CAM  CAN
CONECT      CAN    3 NAG  CAF  CAO
CONECT      CAF    3 CAN  CAL  HAF
CONECT      CAO    3 SAJ  CAN  CAE
CONECT      CAE    3 CAO  CAD  HAE
CONECT      CAD    3 CAE  CAL  HAD
CONECT      CAL    3 CAF  CAD  OAI
CONECT      OAI    2 CAL  CAA
CONECT      CAA    4 OAI HAA1 HAA2 HAA3
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAH    1 NAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    7QQ             25
HETNAM     7QQ N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
FORMUL      7QQ    C10 H10 N2 O2 S1

RESIDUE   7QS     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H3
CONECT      C3     3 C2   C4   H4
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C8     3 C7   N10  O9
CONECT      C11    3 N10  O12  S13
CONECT      C7     4 C4   C8   S13  H6
CONECT      N10    3 C8   C11  H7
CONECT      O9     1 C8
CONECT      O12    1 C11
CONECT      S13    2 C11  C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 N10
END   
HET    7QS             20
HETNAM     7QS (5R)-5-phenyl-1,3-thiazolidine-2,4-dione
FORMUL      7QS    C9 H7 N1 O2 S1

RESIDUE   7QU     57
CONECT      C1     3 N    C    O
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   N1   H3   H4
CONECT      C11    3 C12  C16  C10
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N3   N4
CONECT      C14    3 N4   N5   H5
CONECT      C15    3 C12  N2   N5
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  CL
CONECT      C20    3 C19  C21  N6
CONECT      C21    3 C16  C20  H8
CONECT      N      3 C1   C2   C5
CONECT      C      4 C1   H9   H10  H11
CONECT      O      1 C1
CONECT      C10    3 C11  N2   H12
CONECT      C4     4 C5   N1   H13  H14
CONECT      C5     4 N    C4   H15  H16
CONECT      C6     4 C7   C9   N1   H17
CONECT      C7     4 C6   C8   H18  H19
CONECT      C8     4 C7   C9   N2   H20
CONECT      C9     4 C6   C8   H21  H22
CONECT      N1     3 C3   C4   C6
CONECT      N2     3 C15  C10  C8
CONECT      N3     3 C13  H24  H25
CONECT      N4     2 C13  C14
CONECT      N5     2 C14  C15
CONECT      N6     3 C20  H26  H27
CONECT      CL     1 C19
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C10
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H24    1 N3
CONECT      H25    1 N3
CONECT      H26    1 N6
CONECT      H27    1 N6
END   
HET    7QU             57
HETNAM     7QU 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-
HETNAM   2 7QU pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)
HETNAM   3 7QU ethan-1-one
FORMUL      7QU    C22 H26 Cl1 N7 O1

RESIDUE   7QV     28
CONECT      C17    3 C16  C8   H1
CONECT      C16    3 C17  C13  H2
CONECT      C12    3 C13  C9   H3
CONECT      C8     3 C17  C9   C7
CONECT      C13    3 C16  C12  O14
CONECT      C9     3 C12  C8   O10
CONECT      C2     3 C7   N3   O1
CONECT      C4     3 N3   O6   O5
CONECT      C7     4 C8   C2   O5   H4
CONECT      C15    4 O14  H5   H6   H7
CONECT      C11    4 O10  H8   H9   H10
CONECT      N3     3 C2   C4   H11
CONECT      O1     1 C2
CONECT      O6     1 C4
CONECT      O5     2 C4   C7
CONECT      O14    2 C13  C15
CONECT      O10    2 C9   C11
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C12
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 N3
END   
HET    7QV             28
HETNAM     7QV (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione
FORMUL      7QV    C11 H11 N1 O5

RESIDUE   7QW     45
CONECT      O      2 C14  H3
CONECT      C14    3 O    N2   C13
CONECT      N2     2 C14  C15
CONECT      C15    3 N2   C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C13  C18
CONECT      C13    3 C14  C17  C12
CONECT      C12    3 C13  C11  H4
CONECT      C11    3 C12  C10  H5
CONECT      C18    3 C17  C10  H6
CONECT      C10    3 C11  C18  C8
CONECT      C8     3 C10  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C9     3 C8   C4   H10
CONECT      C4     3 C5   C9   C3
CONECT      C3     4 C4   N1   H11  H12
CONECT      N1     3 C3   C2   C19
CONECT      C2     4 N1   C1   H14  H15
CONECT      C1     4 C2   C    H16  H17
CONECT      C19    4 N1   C    H18  H19
CONECT      C      4 C1   C19  N    H20
CONECT      N      3 C    H21  H22
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C18
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C9
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C
CONECT      H21    1 N
CONECT      H22    1 N
CONECT      H3     1 O
END   
HET    7QW             45
HETNAM     7QW 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4
HETNAM   2 7QW ~{H}-isoquinolin-1-one
FORMUL      7QW    C20 H21 N3 O

RESIDUE   7QY     31
CONECT      C7     3 C8   C6   H1
CONECT      C8     3 C7   C9   H2
CONECT      C12    3 C9   C13  H3
CONECT      C6     3 C7   C13  C5
CONECT      C9     3 C8   C12  O10
CONECT      C13    3 C12  C6   O14
CONECT      C2     3 C3   N16  O1
CONECT      C17    3 N16  O18  S4
CONECT      C3     4 C2   C5   S4   H4
CONECT      C11    4 O10  H5   H6   H7
CONECT      C15    4 O14  H8   H9   H10
CONECT      C5     4 C6   C3   H11  H12
CONECT      N16    3 C2   C17  H13
CONECT      O1     1 C2
CONECT      O18    1 C17
CONECT      O10    2 C9   C11
CONECT      O14    2 C13  C15
CONECT      S4     2 C17  C3
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C12
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N16
END   
HET    7QY             31
HETNAM     7QY (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2
HETNAM   2 7QY ,4-dione
FORMUL      7QY    C12 H13 N1 O4 S1

RESIDUE   7QZ     80
CONECT      C07    4 N06  H1   H2   H3
CONECT      C08    3 C09  C13  C04
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  N31
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  N14
CONECT      C13    3 C08  C12  H5
CONECT      C15    3 C16  N14  H6
CONECT      C16    3 C11  C15  H7
CONECT      C17    4 C18  C19  N14  C25
CONECT      C18    4 C17  H8   H9   H10
CONECT      C19    3 C17  N20  C24
CONECT      C21    3 N20  C22  H11
CONECT      C01    3 C02  N06  O51
CONECT      C02    3 C01  C03  N40
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C08  C03  C05
CONECT      C05    3 C04  N06  H13
CONECT      N06    3 C07  C01  C05
CONECT      N14    3 C12  C15  C17
CONECT      N20    2 C19  C21
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      C25    3 C17  C26  N30
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C28  N30  H20
CONECT      N30    2 C25  C29
CONECT      N31    3 C10  S32  H21
CONECT      S32    4 N31  C33  O38  O39
CONECT      C33    4 S32  C34  H22  H23
CONECT      C34    4 C33  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      O38    1 S32
CONECT      O39    1 S32
CONECT      N40    3 C02  C41  H24
CONECT      C41    3 N40  N42  O50
CONECT      N42    3 C41  C43  H25
CONECT      C43    3 N42  C44  C48
CONECT      C44    3 C43  C45  H26
CONECT      C45    3 C44  C46  H27
CONECT      C46    3 C45  C47  H28
CONECT      C47    3 C46  C48  H29
CONECT      C48    3 C43  C47  F49
CONECT      F49    1 C48
CONECT      O50    1 C41
CONECT      O51    1 C01
CONECT      H1     1 C07
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C09
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C21
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 N31
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 N40
CONECT      H25    1 N42
CONECT      H26    1 C44
CONECT      H27    1 C45
CONECT      H28    1 C46
CONECT      H29    1 C47
END   
HET    7QZ             80
HETNAM     7QZ N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl
HETNAM   2 7QZ )carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-y
HETNAM   3 7QZ l)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
FORMUL      7QZ    C35 H29 F4 N7 O4 S

RESIDUE   7R0     43
CONECT      CZ1    3 CE1  CE2  OH
CONECT      CE1    3 CZ1  CD1  H19
CONECT      CE2    3 CZ1  CD2  H17
CONECT      CD2    3 CE2  CG2  H16
CONECT      CD1    3 CE1  CG2  H18
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  H14
CONECT      CA2    3 CB2  C2   N2
CONECT      C1H    3 N2H  N1H  H12
CONECT      OH     2 CZ1  H20
CONECT      N2H    3 C1H  C2H  H10
CONECT      C2     3 CA2  N3   O2
CONECT      N3     3 C2   C1   CA3
CONECT      C1     3 N3   N2   CA1
CONECT      N2     2 CA2  C1
CONECT      CB1    4 CG1  CA1  H7   H8
CONECT      CG1    3 CB1  N1H  C2H
CONECT      N1H    2 C1H  CG1
CONECT      C2H    3 N2H  CG1  H9
CONECT      O2     1 C2
CONECT      N      3 CA1  H4   H5
CONECT      CA1    4 C1   CB1  N    H3
CONECT      C      3 CA3  O    OXY
CONECT      CA3    4 N3   C    H2   H1
CONECT      O      1 C
CONECT      OXY    2 C    HXY
CONECT      H12    1 C1H
CONECT      H10    1 N2H
CONECT      H7     1 CB1
CONECT      H9     1 C2H
CONECT      H4     1 N
CONECT      H2     1 CA3
CONECT      HXY    1 OXY
CONECT      H19    1 CE1
CONECT      H17    1 CE2
CONECT      H16    1 CD2
CONECT      H18    1 CD1
CONECT      H14    1 CB2
CONECT      H20    1 OH
CONECT      H8     1 CB1
CONECT      H5     1 N
CONECT      H3     1 CA1
CONECT      H1     1 CA3
END   
HET    7R0             43
HETSYN     7R0 CHROMOPHORE (HIS-TYR-GLY)
HETNAM     7R0 2-[(4E)-2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[
HETNAM   2 7R0 (4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-
HETNAM   3 7R0 1-yl]ethanoic acid
FORMUL      7R0    C17 H17 N5 O4

RESIDUE   7R1     31
CONECT      C7     3 C8   C6   H1
CONECT      C8     3 C7   C9   H2
CONECT      C12    3 C9   C13  H3
CONECT      C6     3 C7   C13  C5
CONECT      C9     3 C8   C12  O10
CONECT      C13    3 C12  C6   O14
CONECT      C2     3 C3   N16  O1
CONECT      C17    3 N16  S18  S4
CONECT      C3     4 C2   C5   S4   H4
CONECT      C11    4 O10  H5   H6   H7
CONECT      C15    4 O14  H8   H9   H10
CONECT      C5     4 C6   C3   H11  H12
CONECT      N16    3 C2   C17  H13
CONECT      O1     1 C2
CONECT      O10    2 C9   C11
CONECT      O14    2 C13  C15
CONECT      S18    1 C17
CONECT      S4     2 C17  C3
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C12
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N16
END   
HET    7R1             31
HETNAM     7R1 (5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,
HETNAM   2 7R1 3-thiazolidin-4-one
FORMUL      7R1    C12 H13 N1 O3 S2

RESIDUE   7R2     50
CONECT      C02    3 C03  C06  S01
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  S01  H3
CONECT      C06    3 C02  N07  N08
CONECT      C21    3 C22  C26  N07
CONECT      C22    3 C21  C23  H4
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  N30
CONECT      C25    3 C24  C26  H5
CONECT      C26    3 C21  C25  H6
CONECT      C27    4 C23  C28  H7   H8
CONECT      C28    4 C27  C29  H9   H10
CONECT      C29    4 C28  N30  H11  H12
CONECT      C31    4 C32  N30  H13  H14
CONECT      C32    4 C31  N33  H15  H16
CONECT      C34    4 N33  H17  H18  H19
CONECT      C35    4 C36  N33  H20  H21
CONECT      C36    4 C35  H22  H23  H24
CONECT      N07    3 C06  C21  H25
CONECT      N08    2 C06  H26
CONECT      N30    3 C24  C29  C31
CONECT      N33    3 C32  C34  C35
CONECT      S01    2 C02  C05
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C22
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 N07
CONECT      H26    1 N08
END   
HET    7R2             50
HETNAM     7R2 N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroqu
HETNAM   2 7R2 inolin-6-yl)thiophene-2-carboximidamide
FORMUL      7R2    C19 H26 N4 S1

RESIDUE   7R3     58
CONECT      C10    4 C09  C12  O4   H1
CONECT      C13    4 C15  C11  O2   H2
CONECT      C15    4 C13  O6   H3   H4
CONECT      C17    3 C21  C14  H5
CONECT      C20    4 C26  C18  H6   H7
CONECT      C21    3 C17  C22  H8
CONECT      C22    3 C21  C18  CL1
CONECT      C24    4 C19  O7   H9   H10
CONECT      C26    3 C20  C28  C29
CONECT      C28    3 C26  C30  H11
CONECT      C09    4 C10  C11  O3   H12
CONECT      C11    4 C13  C09  O5   H13
CONECT      C12    4 C10  C14  O2   H14
CONECT      C14    3 C17  C12  C16
CONECT      C16    3 C14  C18  H15
CONECT      C18    3 C20  C22  C16
CONECT      C19    4 C24  C23  O8   H16
CONECT      C23    4 C19  C25  H17  H18
CONECT      C25    4 C23  O7   H19  H20
CONECT      C27    3 C30  C31  O8
CONECT      C29    3 C26  C31  H21
CONECT      C30    3 C28  C27  H22
CONECT      C31    3 C27  C29  H23
CONECT      O2     2 C13  C12
CONECT      O3     2 C09  H24
CONECT      O4     2 C10  H25
CONECT      O5     2 C11  H26
CONECT      O6     2 C15  H27
CONECT      O7     2 C24  C25
CONECT      O8     2 C19  C27
CONECT      CL1    1 C22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C28
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 O3
CONECT      H25    1 O4
CONECT      H26    1 O5
CONECT      H27    1 O6
END   
HET    7R3             58
HETSYN     7R3 Empagliflozin
HETNAM     7R3 (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl
HETNAM   2 7R3 ]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-
HETNAM   3 7R3 triol
FORMUL      7R3    C23 H27 Cl1 O7

RESIDUE   7R4     23
CONECT      C9     3 C8   C10  H1
CONECT      C8     3 C9   C7   H2
CONECT      C10    3 C9   C11  H3
CONECT      C7     3 C8   C6   H4
CONECT      C11    3 C10  C6   H5
CONECT      C6     3 C7   C11  C5
CONECT      C2     3 C3   N12  O1
CONECT      C13    3 N12  S14  S4
CONECT      C3     4 C2   C5   S4   H6
CONECT      C5     4 C6   C3   H7   H8
CONECT      N12    3 C2   C13  H9
CONECT      O1     1 C2
CONECT      S14    1 C13
CONECT      S4     2 C13  C3
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N12
END   
HET    7R4             23
HETNAM     7R4 (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
FORMUL      7R4    C10 H9 N1 O1 S2

RESIDUE   7R5     44
CONECT      C02    3 C11  N03  O01
CONECT      C04    3 C05  C09  N03
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  N07 H061
CONECT      C08    3 C09  N07 H081
CONECT      C09    3 C04  C08 CL10
CONECT      C11    4 C02  N12 H111 H112
CONECT      C13    3 C14  N12 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  N12  N17
CONECT      C18    3 N17  N19  N25
CONECT      C20    4 C21  N19 H202 H201
CONECT      C21    4 C20  O22 H212 H211
CONECT      C23    4 C24  O22 H232 H231
CONECT      C24    4 C23  N19 H241 H242
CONECT      C26    3 C15  N25  O27
CONECT      N03    3 C02  C04 H031
CONECT      N07    2 C06  C08
CONECT      N12    3 C11  C13  C16
CONECT      N17    2 C16  C18
CONECT      N19    3 C18  C20  C24
CONECT      N25    3 C18  C26 H251
CONECT      O01    1 C02
CONECT      O22    2 C21  C23
CONECT      O27    1 C26
CONECT     CL10    1 C09
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H031    1 N03
CONECT     H251    1 N25
END   
HET    7R5             44
HETNAM     7R5 N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,
HETNAM   2 7R5 4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
FORMUL      7R5    C17 H17 Cl N6 O3

RESIDUE   7R6     39
CONECT      CA1    3 CB1  C1  HA11
CONECT      CB1    3 CA1  CG1 HB11
CONECT      CG1    3 CB1  CD3  ND1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2 HB21
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H1
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CD3    3 CG1  NE1  HD3
CONECT      NE1    3 CD3  CE3 HNE1
CONECT      ND1    2 CG1  CE3
CONECT      CE3    3 NE1  ND1  HE3
CONECT      OXT    2 C    HXT
CONECT     HA11    1 CA1
CONECT     HB11    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD3    1 CD3
CONECT     HNE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
CONECT      H1     1 OH
END   
HET    7R6             39
HETSYN     7R6 RED CHROMOPHORE (HIS, TYR, GLY)
HETNAM     7R6 2-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-i
HETNAM   2 7R6 midazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]eth
HETNAM   3 7R6 anoic acid
FORMUL      7R6    C17 H14 N4 O4

RESIDUE   7R7     28
CONECT      C17    3 C16  C8   H1
CONECT      C16    3 C17  C13  H2
CONECT      C12    3 C13  C9   H3
CONECT      C8     3 C17  C9   C7
CONECT      C13    3 C16  C12  O14
CONECT      C9     3 C12  C8   O10
CONECT      C2     3 C7   N3   O1
CONECT      C4     3 N3   O5   S6
CONECT      C7     4 C8   C2   O5   H4
CONECT      C15    4 O14  H5   H6   H7
CONECT      C11    4 O10  H8   H9   H10
CONECT      N3     3 C2   C4   H11
CONECT      O1     1 C2
CONECT      O5     2 C4   C7
CONECT      O14    2 C13  C15
CONECT      O10    2 C9   C11
CONECT      S6     1 C4
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C12
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 N3
END   
HET    7R7             28
HETNAM     7R7 (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazol
HETNAM   2 7R7 idin-4-one
FORMUL      7R7    C11 H11 N1 O4 S1

RESIDUE   7R8     24
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   C11
CONECT      C1     3 C2   C6   H3
CONECT      O1     2 C8   H4
CONECT      C6     3 C1   C10  C5
CONECT      C10    3 C6   C9   H5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 O1   C9   C7
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C4   C6   C7
CONECT      C11    3 C2   N2   N1
CONECT      N2     2 C11  H8
CONECT      N1     3 C11  H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C1
CONECT      H4     1 O1
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C7
CONECT      H8     1 N2
CONECT      H9     1 N1
CONECT      H10    1 N1
END   
HET    7R8             24
HETNAM     7R8 6-oxidanylnaphthalene-2-carboximidamide
FORMUL      7R8    C11 H10 N2 O

RESIDUE   7R9     74
CONECT      C36    3 C35  C32  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  CL   S33
CONECT      CL     1 C34
CONECT      S33    2 C34  C32
CONECT      C32    3 C36  S33  C31
CONECT      C31    3 C32  O42  N30
CONECT      O42    1 C31
CONECT      N30    3 C31  C22  H30
CONECT      C22    4 N30  C19 H221 H222
CONECT      C19    4 C22  C20  N18  H19
CONECT      C20    3 C19  O41  N21
CONECT      O41    1 C20
CONECT      N21    3 C20  C23  C26
CONECT      C23    4 N21  C24 H231 H232
CONECT      C26    4 N21  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C23  C25  N27  H24
CONECT      N27    3 C24  C29  C28
CONECT      C29    4 N27 H291 H292 H293
CONECT      C28    4 N27 H281 H282 H283
CONECT      N18    3 C19  S17  H18
CONECT      S17    4 N18  O38  O39  C9
CONECT      O38    1 S17
CONECT      O39    1 S17
CONECT      C9     3 S17  C8   C10
CONECT      C8     3 C9   O13  C7
CONECT      O13    2 C8   C14
CONECT      C14    4 O13  F16  F15  H14
CONECT      F16    1 C14
CONECT      F15    1 C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  N3
CONECT      N3     3 C7   C2   C4
CONECT      C2     4 N3   C1  H21C H22C
CONECT      C1     4 C2   C6  H11C H12C
CONECT      C6     4 C1   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     3 N3   C5   O40
CONECT      O40    1 C4
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H30    1 N30
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H19    1 C19
CONECT      H18    1 N18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
END   
HET    7R9             74
HETNAM     7R9 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoro
HETNAM   2 7R9 methoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-
HETNAM   3 7R9 3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-a
HETNAM   4 7R9 mide
FORMUL      7R9    C26 H32 Cl1 F2 N5 O6 S2

RESIDUE   7RA     37
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N10
CONECT      N3     2 C4   C2
CONECT      N9     2 C4   C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C5   C8   C1'
CONECT      N10    3 C2  H101 H102
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N7   O4'  C2'  H1'
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 N10
CONECT     H102    1 N10
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    7RA             37
HETNAM     7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE
FORMUL      7RA    C10 H14 N5 O7 P1

RESIDUE   7RB     59
CONECT      C11    4 C02  N12  H1   H2
CONECT      C13    3 C14  N12  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  C33
CONECT      C16    3 C15  N12  N17
CONECT      C18    3 N17  N19  N32
CONECT      C20    4 C21  N19  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C23  C30  H9
CONECT      C23    4 C22  C24  H10  H11
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H12
CONECT      O34    1 C33
CONECT      C02    3 C11  N03  O01
CONECT      C04    3 C05  C09  N03
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  N07  H14
CONECT      C08    3 C09  N07  H15
CONECT      C09    3 C04  C08 CL10
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C24  C28  H19
CONECT      C30    4 C22  C31  H20  H21
CONECT      C31    4 C30  N19  H22  H23
CONECT      C33    3 C15  O34  N32
CONECT      N03    3 C02  C04  H24
CONECT      N07    2 C06  C08
CONECT      N12    3 C11  C13  C16
CONECT      N17    2 C16  C18
CONECT      N19    3 C18  C20  C31
CONECT      N32    3 C18  C33  H25
CONECT      O01    1 C02
CONECT     CL10    1 C09
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 N03
CONECT      H25    1 N32
END   
HET    7RB             59
HETNAM     7RB 2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrr
HETNAM   2 7RB olo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)aceta
HETNAM   3 7RB mide
FORMUL      7RB    C25 H25 Cl N6 O2

RESIDUE   7RC     33
CONECT      P01    4 O02  O03  O04  C07
CONECT      C01    4 C02  N02  C08 H011
CONECT      N01    3 C02  C03  C04
CONECT      O01    2 C08  H2
CONECT      C02    4 C01  N01 H022 H023
CONECT      N02    3 C01  C05  H3
CONECT      O02    2 P01  H4
CONECT      C03    4 N01  C05 H031 H032
CONECT      O03    2 P01  H5
CONECT      C04    4 N01  C06 H042 H041
CONECT      O04    1 P01
CONECT      C05    4 N02  C03 H051 H052
CONECT      O05    1 C08
CONECT      C06    4 C04  C07 H062 H061
CONECT      C07    4 P01  C06 H072 H071
CONECT      C08    3 C01  O01  O05
CONECT     H011    1 C01
CONECT      H2     1 O01
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT      H3     1 N02
xxCONECT      H4     1 O02
CONECT     H031    1 C03
CONECT     H032    1 C03
xxCONECT      H5     1 O03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
END   
HET    7RC             33
HETNAM     7RC (2R)-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
FORMUL      7RC    C8 H17 N2 O5 P1

RESIDUE   7RD     39
CONECT      N2     1 N1
CONECT      N1     2 N2   N
CONECT      N      2 N1   C12
CONECT      C12    4 N    C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     3 C9   C7   C13
CONECT      C7     3 C8   O    S
CONECT      O      1 C7
CONECT      S      2 C7   C5
CONECT      C13    3 C8   O1   C5
CONECT      O1     2 C13  H1
CONECT      C5     4 S    C13  C6   C4
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C4   C3   C1
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C1     3 C2   C    HA
CONECT      C      3 C1   HC1  HC2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H1     1 O1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      HA     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    7RD             39
HETNAM     7RD (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBU
HETNAM   2 7RD TA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
FORMUL      7RD    C14 H19 N3 O2 S1

RESIDUE   7RE     15
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C08  N03
CONECT      C04    3 C06  N03  O05
CONECT      C06    4 C04  C07  H4   H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C02  C07  H7
CONECT      N03    2 C02  C04
CONECT      O05    1 C04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
END   
HET    7RE             15
HETSYN     7RE 2(3H)-Pyridinone, 6-methyl-; 6-Methylpyridin-2(3H)-one
HETNAM     7RE 6-methyl-3H-pyridin-2-one
FORMUL      7RE    C6 H7 N1 O1

RESIDUE   7RF     43
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   C7
CONECT      O2     2 C1   C9
CONECT      C1     3 C2   O2   O1
CONECT      O1     1 C1
CONECT      C14    3 C13  C9   H3
CONECT      C13    3 C14  C18  C12
CONECT      C18    3 C13  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C17  C19  C15
CONECT      C19    3 C16  N5   N4
CONECT      N5     2 C19  H6
CONECT      N4     3 C19  H7   H8
CONECT      C15    3 C16  C12  H9
CONECT      C12    3 C13  C15  C11
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 O2   C14  C10
CONECT      C7     3 C2   C6   H12
CONECT      C6     3 C7   C5   H13
CONECT      C5     3 C4   C6   N1
CONECT      N1     3 C5   C8   H14
CONECT      C8     3 N1   N3   N2
CONECT      N3     2 C8   H15
CONECT      N2     3 C8   H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C14
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 N5
CONECT      H7     1 N4
CONECT      H8     1 N4
CONECT      H9     1 C15
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C7
CONECT      H13    1 C6
CONECT      H14    1 N1
CONECT      H15    1 N3
CONECT      H16    1 N2
CONECT      H17    1 N2
END   
HET    7RF             43
HETNAM     7RF (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzo
HETNAM   2 7RF ate
FORMUL      7RF    C19 H17 N5 O2

RESIDUE   7RG     54
CONECT      N1     3 N2   C10  C23
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   C11
CONECT      N9     2 C8   C10
CONECT      C10    3 N1   C4   N9
CONECT      C11    4 C8   C12  C15  H11
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C11  C14  C29  H15
CONECT      C16    4 N13  C17  H16 H16A
CONECT      C17    3 C16  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C17  C21
CONECT      C23    4 N1   C24  C28  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H27 H27A
CONECT      C28    4 C23  C27  H28 H28A
CONECT      C29    4 C15  H29 H29A H29B
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    7RG             54
HETNAM     7RG 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-
HETNAM   2 7RG 3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyraz
HETNAM   3 7RG olo[3,4-d]pyrimidin-4-one
FORMUL      7RG    C20 H25 N7 O2

RESIDUE   7RH     54
CONECT      O01    1 C02
CONECT      C02    3 O01  C16  N03
CONECT      C04    4 C05  N03 H042 H041
CONECT      C05    2 C04  C06
CONECT      C06    2 C05  C07
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  N09 H081
CONECT      C12    3 C07  N11 H121
CONECT      C13    3 N03  N14 H131
CONECT      C15    3 C16  N14  N24
CONECT      C17    3 C18  C23  C16
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  N21  O22
CONECT      C23    3 C17  N24 H231
CONECT      C25    4 C26  N24 H252 H251
CONECT      C26    3 C25  N27  O35
CONECT      C29    3 C30  C28 H291
CONECT      C30    3 C29  N31 H301
CONECT      C10    4 N09 H102 H103 H101
CONECT      C16    3 C02  C15  C17
CONECT      C28    3 C29  C33  N27
CONECT      C32    3 C33  N31 H321
CONECT      C33    3 C28  C32 CL34
CONECT      N03    3 C02  C04  C13
CONECT      N09    3 C08  C10  N11
CONECT      N11    2 C12  N09
CONECT      N14    2 C13  C15
CONECT      N21    3 C20 H211 H212
CONECT      N24    3 C15  C23  C25
CONECT      N27    3 C26  C28 H271
CONECT      N31    2 C30  C32
CONECT      O22    1 C20
CONECT      O35    1 C26
CONECT     CL34    1 C33
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H081    1 C08
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H321    1 C32
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H271    1 N27
END   
HET    7RH             54
HETNAM     7RH (E)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3
HETNAM   2 7RH -(3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7
HETNAM   3 7RH -dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
FORMUL      7RH    C23 H19 Cl N8 O3

RESIDUE   7RI     22
CONECT      C10    3 C04  C07  C11
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 C04  N02  O14
CONECT      C04    3 C10  C03  N05
CONECT      C07    3 C10  C08  N06
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C12  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C09  C11  BR
CONECT      N02    3 C01  C03  H7
CONECT      N05    2 C04  N06
CONECT      N06    3 C07  N05  H8
CONECT      O14    1 C03
CONECT      BR     1 C12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 N02
CONECT      H8     1 N06
END   
HET    7RI             22
HETSYN     7RI 1H-Indazole-3-carboxamide, 5-bromo-N-methyl-
HETNAM     7RI 5-bromanyl-N-methyl-1H-indazole-3-carboxamide
FORMUL      7RI    C9 H8 Br1 N3 O1

RESIDUE   7RL     46
CONECT      C10    3 C11  C08 H101
CONECT      C13    3 C07  C12 H131
CONECT      C15    3 C16  N14  N19
CONECT      C17    3 C16  C18 H171
CONECT      C28    3 C23  C27 CL29
CONECT      C11    3 C10  C12 H111
CONECT      C16    3 C15  C17  C02
CONECT      C25    3 C24  N26 H251
CONECT      C02    3 C16  N03  O01
CONECT      C04    3 N03  N05  N14
CONECT      C06    4 C07  N05 H062 H061
CONECT      C07    3 C13  C06  C08
CONECT      C08    3 C10  C07  F09
CONECT      C12    3 C13  C11 H121
CONECT      C18    3 C17  N19 H181
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    3 C20  N22  O30
CONECT      C23    3 C28  C24  N22
CONECT      C24    3 C25  C23 H241
CONECT      C27    3 C28  N26 H271
CONECT      F09    1 C08
CONECT      N03    3 C02  C04 H031
CONECT      N05    3 C04  C06 H051
CONECT      N14    2 C15  C04
CONECT      N19    3 C15  C18  C20
CONECT      N22    3 C21  C23 H221
CONECT      N26    2 C25  C27
CONECT      O01    1 C02
CONECT      O30    1 C21
CONECT     CL29    1 C28
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H111    1 C11
CONECT     H251    1 C25
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H271    1 C27
CONECT     H031    1 N03
CONECT     H051    1 N05
CONECT     H221    1 N22
END   
HET    7RL             46
HETNAM     7RL N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]
HETNAM   2 7RL amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-y
HETNAM   3 7RL l)acetamide
FORMUL      7RL    C20 H16 Cl F N6 O2

RESIDUE   7RM     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  N04  O03
CONECT      C09    4 C10  O08  H4   H5
CONECT      C10    4 C09  C11  O14  H6
CONECT      C11    4 C10  C12  O26  H7
CONECT      C12    4 C11  C13  O25  H8
CONECT      C13    4 C12  N15  O14  H9
CONECT      C16    3 N15  N17  H10
CONECT      C18    3 C19  C23  N17
CONECT      C19    3 C18  N15  N20
CONECT      C21    3 N20  N22  H11
CONECT      C23    3 C18  N22  N24
CONECT      N04    3 C02  S05  H12
CONECT      N15    3 C13  C16  C19
CONECT      N17    2 C16  C18
CONECT      N20    2 C19  C21
CONECT      N22    2 C21  C23
CONECT      N24    3 C23  H13  H14
CONECT      O03    1 C02
CONECT      O06    1 S05
CONECT      O07    1 S05
CONECT      O08    2 C09  S05
CONECT      O14    2 C10  C13
CONECT      O25    2 C12  H15
CONECT      O26    2 C11  H16
CONECT      S05    4 N04  O06  O07  O08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C21
CONECT      H12    1 N04
CONECT      H13    1 N24
CONECT      H14    1 N24
CONECT      H15    1 O25
CONECT      H16    1 O26
END   
HET    7RM             42
HETNAM     7RM 5'-O-(acetylsulfamoyl)adenosine
FORMUL      7RM    C12 H16 N6 O7 S1

RESIDUE   7RN     26
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  S15
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  S15
CONECT      C06    3 C05  C07  N14
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  N13
CONECT      C09    3 C08  N10  O12
CONECT      C11    4 N10  H7   H8   H9
CONECT      N10    3 C09  C11  H10
CONECT      N13    2 C08  N14
CONECT      N14    3 C06  N13  H11
CONECT      O12    1 C09
CONECT      S15    2 C02  C05
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C07
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N10
CONECT      H11    1 N14
END   
HET    7RN             26
HETNAM     7RN N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbox
HETNAM   2 7RN amide
FORMUL      7RN    C10 H11 N3 O1 S1

RESIDUE   7RO     62
CONECT      O2     1 C20
CONECT      C20    3 O2   O1   N5
CONECT      O1     2 C20  C21
CONECT      C21    4 O1   C24  C23  C22
CONECT      C24    4 C21 H241 H242 H243
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    4 C21 H221 H222 H223
CONECT      N5     3 C20  C4   C19
CONECT      C4     3 N5   C3   C5
CONECT      C3     3 C4   C1   C2
CONECT      C1     3 C3   N1   H1
CONECT      N1     2 C1   N
CONECT      C2     3 C3   N    H2
CONECT      N      3 N1   C2   C
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C19    3 N5   C6   C18
CONECT      C6     3 C19  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C18    3 C19  C8   H18
CONECT      C8     3 C18  N2   N3
CONECT      N2     2 C8   C7
CONECT      C7     3 C6   N2   H7
CONECT      N3     3 C8   C9   H3
CONECT      C9     3 N3   C17  C10
CONECT      C17    3 C9   C16  H17
CONECT      C16    3 C17  C12  H16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  CL
CONECT      CL     1 C10
CONECT      C13    3 C12  O    N4
CONECT      O      1 C13
CONECT      N4     3 C13  C15  C14
CONECT      C15    4 N4  H151 H152 H153
CONECT      C14    4 N4  H141 H142 H143
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H18    1 C18
CONECT      H7     1 C7
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    7RO             62
HETNAM     7RO tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)ami
HETNAM   2 7RO no)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyrid
HETNAM   3 7RO ine-1-carboxylate
FORMUL      7RO    C25 H27 Cl1 N6 O3

RESIDUE   7RP     35
CONECT      C8     3 N9   N7   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C8   C5   C1'
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N7   O4'  C2'  H1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H6     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    7RP             35
HETNAM     7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE
FORMUL      7RP    C10 H13 N4 O7 P1

RESIDUE   7RQ     89
CONECT      C10    3 C15  C11  N09
CONECT      C13    3 C12  C14  N16
CONECT      C15    3 C10  C14  H1
CONECT      C17    3 C20  C18  N16
CONECT      C20    3 C17  C21  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  N24
CONECT      C26    4 N24  H4   H5   H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    3 C02  C06  C38
CONECT      C02    3 C01  C03  N48
CONECT      C03    3 C02  C04  H8
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C01  C05  H10
CONECT      C07    3 C04  N37  O08
CONECT      C11    3 C10  C12  C27
CONECT      C12    3 C13  C11  C30
CONECT      C14    3 C13  C15  O19
CONECT      C18    3 C17  C23  O19
CONECT      C23    3 C22  C18  H11
CONECT      C25    4 N24  H12  H13  H14
CONECT      C27    3 C28  C11  H15
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C12  C29  H17
CONECT      C31    4 C32  N09  H18  H19
CONECT      C32    4 C31  C33  H20  H21
CONECT      C33    4 C32  C34  H22  H23
CONECT      C34    4 C33  C35  H24  H25
CONECT      C35    4 C34  C36  H26  H27
CONECT      C36    4 C35  N37  H28  H29
CONECT      C38    3 C01  C39  O40
CONECT      C39    3 C38  C41  C45
CONECT      C41    3 C39  C42  O47
CONECT      C42    4 C41  C43  H31  H32
CONECT      C43    4 C42  C44  H33  H34
CONECT      C44    4 C43  C45  H35  H36
CONECT      C45    3 C39  C44  O46
CONECT      N09    3 C10  C31  H38
CONECT      N16    3 C13  C17  H39
CONECT      N24    3 C22  C26  C25
CONECT      N37    3 C07  C36  H40
CONECT      N48    3 C02  O49  O50
CONECT      O08    1 C07
CONECT      O19    2 C14  C18
CONECT      O40    1 C38
CONECT      O46    2 C45  H41
CONECT      O47    1 C41
CONECT      O49    1 N48
CONECT      O50    1 N48
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C03
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H33    1 C43
CONECT      H34    1 C43
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H38    1 N09
CONECT      H39    1 N16
CONECT      H40    1 N37
CONECT      H41    1 O46
END   
HET    7RQ             89
HETNAM     7RQ N-[6-[[9-(dimethylamino)-12H-benzo[a]phenoxazin-5-yl]am
HETNAM   2 7RQ ino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-y
HETNAM   3 7RQ l)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benza
HETNAM   4 7RQ mide
FORMUL      7RQ    C38 H39 N5 O7

RESIDUE   7RR     33
CONECT      C10    3 C09  N11 H101
CONECT      C12    4 C13  N11 H122 H121
CONECT      C13    3 C12  N14  O22
CONECT      N14    3 C13  C15 H141
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  N18 H171
CONECT      C19    3 C20  N18 H191
CONECT      C20    3 C15  C19 CL21
CONECT      C02    3 C08  N03  O01
CONECT      C04    3 N03  N05  N06
CONECT      C07    3 C08  N06  N11
CONECT      C08    3 C02  C07  C09
CONECT      C09    3 C10  C08 H091
CONECT      N03    3 C02  C04 H031
CONECT      N05    3 C04 H051 H052
CONECT      N06    2 C04  C07
CONECT      N11    3 C10  C12  C07
CONECT      N18    2 C17  C19
CONECT      O01    1 C02
CONECT      O22    1 C13
CONECT     CL21    1 C20
CONECT     H101    1 C10
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H091    1 C09
CONECT     H031    1 N03
CONECT     H051    1 N05
CONECT     H052    1 N05
END   
HET    7RR             33
HETNAM     7RR 2-(2-amino-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin
HETNAM   2 7RR -7-yl)-N-(3-chloropyridin-4-yl)acetamide
FORMUL      7RR    C13 H11 Cl N6 O2

RESIDUE   7RS     51
CONECT      C10    4 N09  C11  H1   H2
CONECT      N12    3 C13  C11  H3
CONECT      C13    4 N12  C14  H5   H6
CONECT      C20    3 C21  N19  C25
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  F27
CONECT      C24    3 C23  C25  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  N15
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H13
CONECT      C07    3 C02  C06  H14
CONECT      C08    4 C05  N09  H15  H16
CONECT      N09    3 C10  C08  C14
CONECT      C11    4 C10  N12  H18  H19
CONECT      C14    4 C13  N09  H20  H21
CONECT      N15    3 C03  C16  H22
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  N19  H23  H24
CONECT      N19    3 C20  C18  H25
CONECT      C23    3 C22  C24  F26
CONECT      C25    3 C20  C24  H26
CONECT      F26    1 C23
CONECT      F27    1 C22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 N15
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 N19
CONECT      H26    1 C25
END   
HET    7RS             51
HETSYN     7RS antagonist GW791343
HETNAM     7RS N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-y
HETNAM   2 7RS l)methyl]phenyl}glycinamide
FORMUL      7RS    C20 H24 F2 N4 O1

RESIDUE   7RT     23
CONECT      C10    3 C09  C11  H1
CONECT      C01    4 N02  H2   H3   H4
CONECT      C03    3 C04  N02  O13
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  N08  H6
CONECT      C09    3 C10  C05  N08
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C04  C11  H8
CONECT      N02    3 C01  C03  H9
CONECT      N08    3 C07  C09  H10
CONECT      O13    1 C03
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 N02
CONECT      H10    1 N08
END   
HET    7RT             23
HETNAM     7RT N-methyl-1H-indole-4-carboxamide
FORMUL      7RT    C10 H10 N2 O1

RESIDUE   7RU     60
CONECT      N1     3 C1   C2   C3
CONECT      N3     3 C15  C11  C12
CONECT      C4     4 C5   C9   N2   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C7   C11  H10  H11
CONECT      C13    4 C12  N4   H12  H13
CONECT      C15    4 N3   C14  H14  H15
CONECT      C17    3 C16  C18  CL2
CONECT      C20    3 C21  C19  H16
CONECT      C21    3 C20  C16  H17
CONECT      C1     4 N1   H18  H19  H20
CONECT      C11    4 N3   C10  H21  H22
CONECT      C12    4 N3   C13  H23  H24
CONECT      C14    4 C15  N4   H25  H26
CONECT      C16    3 C17  C21  N4
CONECT      C18    3 C17  C19  CL1
CONECT      C19    3 C20  C18  H27
CONECT      C2     4 N1   H28  H29  H30
CONECT      C3     3 N1   N2   O1
CONECT      C9     4 C4   C8   H31  H32
CONECT      N2     3 C4   C3   H33
CONECT      N4     3 C13  C14  C16
CONECT      O1     1 C3
CONECT      CL1    1 C18
CONECT      CL2    1 C17
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C19
CONECT      H28    1 C2
CONECT      H29    1 C2
CONECT      H30    1 C2
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 N2
END   
HET    7RU             60
HETSYN     7RU Cariprazine
HETNAM     7RU 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]eth
HETNAM   2 7RU yl]cyclohexyl]-1,1-dimethyl-urea
FORMUL      7RU    C21 H32 Cl2 N4 O1

RESIDUE   7RV     67
CONECT      C10    4 C05  C09  H1   H2
CONECT      C13    4 C12  N14  H3   H4
CONECT      C15    4 N14  C16  H5   H6
CONECT      C17    3 C22  N14  C18
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C17  C21  H9
CONECT      C24    3 C23  C25  H10
CONECT      C26    3 C25  N27  H11
CONECT      C28    3 C23  N27  S29
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C23
CONECT      N03    3 C02  C04  H12
CONECT      C04    4 N03  C05  H13  H14
CONECT      C05    4 C10  C04  C06  N11
CONECT      C06    4 C05  C07  H15  H16
CONECT      C07    4 C06  O08  H17  H18
CONECT      O08    2 C07  C09
CONECT      C09    4 C10  O08  H19  H20
CONECT      N11    3 C05  C12  C16
CONECT      C12    4 C13  N11  H22  H23
CONECT      N14    3 C13  C15  C17
CONECT      C16    4 C15  N11  H24  H25
CONECT      C18    3 C17  C19  H26
CONECT      C19    3 C20  C18  H27
CONECT      C23    3 C24  C28  C02
CONECT      C25    3 C24  C26  H28
CONECT      N27    2 C26  C28
CONECT      S29    2 C28  C30
CONECT      C30    3 S29  C31  C35
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C33  C35  H32
CONECT      C35    3 C30  C34  H33
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 N03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C25
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C35
END   
HET    7RV             67
HETSYN     7RV antagonist JNJ47965567
HETNAM     7RV N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phen
HETNAM   2 7RV ylsulfanyl)pyridine-3-carboxamide
FORMUL      7RV    C28 H32 N4 O2 S1

RESIDUE   7RW     43
CONECT      C13    3 C12  C14 H131
CONECT      C17    3 C16  N18  O26
CONECT      C16    4 C17  N15 H162 H161
CONECT      C19    3 C20  C24  N18
CONECT      C20    3 C19  C21 H201
CONECT      C11    3 C12  N10  N15
CONECT      C12    3 C13  C11  C02
CONECT      C14    3 C13  N15 H141
CONECT      N22    2 C21  C23
CONECT      C02    3 C12  N03  O01
CONECT      C04    3 N03  N05  N10
CONECT      C06    4 C07  N05 H061 H062
CONECT      C07    4 C06  C08  C09  H2
CONECT      C08    4 C07  C09  H1  H081
CONECT      C09    4 C07  C08 H091  H3
CONECT      C21    3 C20  N22 H211
CONECT      C23    3 N22  C24 H231
CONECT      C24    3 C19  C23 CL25
CONECT      N03    2 C02  C04
CONECT      N05    3 C04  C06 H051
CONECT      N10    2 C11  C04
CONECT      N15    3 C16  C11  C14
CONECT      N18    3 C17  C19 H181
CONECT      O01    2 C02 H011
CONECT      O26    1 C17
CONECT     CL25    1 C24
CONECT     H131    1 C13
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H201    1 C20
CONECT     H141    1 C14
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H1     1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H051    1 N05
CONECT     H181    1 N18
CONECT     H011    1 O01
CONECT      H2     1 C07
CONECT      H3     1 C09
END   
HET    7RW             43
HETNAM     7RW N-(3-chloropyridin-4-yl)-2-(3-(cyclopropylmethyl)-4-oxo
HETNAM   2 7RW -3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
FORMUL      7RW    C17 H17 Cl N6 O2

RESIDUE   7RX     20
CONECT      C02    3 C03  OXY  O09
CONECT      C03    4 C02  C04  H1   H2
CONECT      C04    4 C03  C05  N08  H3
CONECT      C05    4 C04  C06  H4   H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C06  N08  H8   H9
CONECT      N08    3 C04  C07  H
CONECT      OXY    2 C02  HXY
CONECT      O09    1 C02
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H      1 N08
CONECT      HXY    1 OXY
END   
HET    7RX             20
HETSYN     7RX 2-[(2R)-pyrrolidin-2-yl]ethanoic acid
HETNAM     7RX (R)-homoproline
FORMUL      7RX    C6 H11 N1 O2

RESIDUE   7RY     65
CONECT      C10    4 N09  C11  H1   H2
CONECT      N12    3 C13  C11  H3
CONECT      C13    4 N12  C14  H5   H6
CONECT      C17    3 C01  C16  H7
CONECT      C21    4 C22  C19  H8   H9
CONECT      C22    4 C21  C23  C27  C31
CONECT      C24    4 C23  C25  C30  H10
CONECT      C26    4 C28  C25  C27  H11
CONECT      C28    4 C26  C29  H12  H13
CONECT      C01    3 C17  C02  H14
CONECT      C02    3 C01  C03  H15
CONECT      C03    3 C02  C04  N08
CONECT      C04    3 C03  C05  C16
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  H17
CONECT      C07    3 C06  N08  N09
CONECT      N08    2 C03  C07
CONECT      N09    3 C10  C07  H18
CONECT      C11    4 C10  N12  H19  H20
CONECT      C14    4 C13  O15  H21  H22
CONECT      O15    2 C14  H23
CONECT      C16    3 C17  C04  N18
CONECT      N18    3 C16  C19  H24
CONECT      C19    3 C21  N18  O20
CONECT      O20    1 C19
CONECT      C23    4 C22  C24  H25  H26
CONECT      C25    4 C24  C26  H27  H28
CONECT      C27    4 C22  C26  H29  H30
CONECT      C29    4 C28  C30  C31  H31
CONECT      C30    4 C24  C29  H32  H33
CONECT      C31    4 C22  C29  H34  H35
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C02
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 N09
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 O15
CONECT      H24    1 N18
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
END   
HET    7RY             65
HETSYN     7RY antagonist AZ10606120
HETNAM     7RY N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-
HETNAM   2 7RY yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acet
HETNAM   3 7RY amide
FORMUL      7RY    C25 H34 N4 O2

RESIDUE   7S0     54
CONECT      C11    3 C12  C08 H111
CONECT      C10    4 O09 H101 H103 H102
CONECT      C12    3 C11  C15  O13
CONECT      C14    4 O13 H142 H141 H143
CONECT      C15    3 C12  C16 H151
CONECT      C21    3 C20  N22 H211
CONECT      C02    3 C19  N03  O01
CONECT      C04    3 N03  N05  N17
CONECT      C06    4 C07  N05 H061 H062
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C11  C07  O09
CONECT      C16    3 C15  C07 H161
CONECT      C18    3 C19  N17  N22
CONECT      C19    3 C02  C18  C20
CONECT      C20    3 C21  C19 H201
CONECT      C23    4 C24  N22 H231 H232
CONECT      C24    3 C23  N25  O33
CONECT      C26    3 C27  C31  N25
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  N29 H281
CONECT      C30    3 C31  N29 H301
CONECT      C31    3 C26  C30 CL32
CONECT      N03    3 C02  C04 H031
CONECT      N05    3 C04  C06 H051
CONECT      N17    2 C04  C18
CONECT      N22    3 C21  C18  C23
CONECT      N25    3 C24  C26 H251
CONECT      N29    2 C28  C30
CONECT      O01    1 C02
CONECT      O09    2 C10  C08
CONECT      O13    2 C12  C14
CONECT      O33    1 C24
CONECT     CL32    1 C31
CONECT     H111    1 C11
CONECT     H101    1 C10
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H211    1 C21
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H161    1 C16
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H301    1 C30
CONECT     H031    1 N03
CONECT     H051    1 N05
CONECT     H251    1 N25
END   
HET    7S0             54
HETNAM     7S0 N-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)me
HETNAM   2 7S0 thyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidi
HETNAM   3 7S0 n-7-yl)acetamide
FORMUL      7S0    C22 H21 Cl N6 O4

RESIDUE   7S1     41
CONECT      C10    3 N09  N11  N14
CONECT      C15    3 C20  N14  C16
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C15  C21  C19
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  N09  H7
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C03  C07  H12
CONECT      N09    3 C10  C02  H13
CONECT      N11    3 C10  C12  H14
CONECT      C12    2 N11  N13
CONECT      N13    1 C12
CONECT      N14    2 C10  C15
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  N24
CONECT      C23    3 C22  N24  H17
CONECT      N24    2 C19  C23
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 N09
CONECT      H14    1 N11
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C23
END   
HET    7S1             41
HETSYN     7S1 antagonist A804598
HETNAM     7S1 N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanid
HETNAM   2 7S1 ine
FORMUL      7S1    C19 H17 N5

RESIDUE   7S2     70
CONECT      C1     3 C2   O7   N8
CONECT      C2     4 C1   C6   N3   H1
CONECT      C4     4 C5   N3   H2   H3
CONECT      C5     4 C4   C6   O36  H4
CONECT      C6     4 C2   C5   H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C11    4 C10  N12  C19  H9
CONECT      C13    4 C9   N12  H10  H11
CONECT      C14    3 N12  O15  C16
CONECT      C22    4 C23  N20  H12  H13
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C30    2 C29  C31
CONECT      C32    2 C31  C33
CONECT      C35    4 C33  C34  H16  H17
CONECT      N3     3 C2   C4   H18
CONECT      O7     1 C1
CONECT      N8     3 C1   C9   H20
CONECT      C9     4 C10  C13  N8   H21
CONECT      N12    3 C11  C13  C14
CONECT      O15    1 C14
CONECT      C16    4 C14  C17  C18  H22
CONECT      C17    4 C16  H23  H24  H25
CONECT      C18    4 C16  H26  H27  H28
CONECT      C19    3 C11  N20  O21
CONECT      N20    3 C22  C19  H29
CONECT      O21    1 C19
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H30
CONECT      C28    3 C23  C27  H31
CONECT      C29    2 C30  C26
CONECT      C31    2 C30  C32
CONECT      C33    4 C32  C35  C34  H32
CONECT      C34    4 C35  C33  H33  H34
CONECT      O36    2 C5   H35
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 N3
CONECT      H20    1 N8
CONECT      H21    1 C9
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 N20
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 O36
END   
HET    7S2             70
HETNAM     7S2 (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]meth
HETNAM   2 7S2 yl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrroli
HETNAM   3 7S2 din-2-yl]carbonylamino]pyrrolidine-2-carboxamide
FORMUL      7S2    C28 H34 N4 O4

RESIDUE   7S3     39
CONECT      C2     3 N1   N3   H1'
CONECT      C4     3 C5   N3   N9
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H8
CONECT      CM1    4 N1   H9   H10  H11
CONECT      N1     3 C2   C6   CM1
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C1'  C8
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP3    2 P   HOP3
CONECT      H1'    1 C2
CONECT      H1     1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
CONECT      H9     1 CM1
CONECT      H10    1 CM1
CONECT      H11    1 CM1
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HOP2    1 OP2
CONECT     HOP3    1 OP3
END   
HET    7S3             39
HETSYN     7S3 1-methyl inosinic acid
HETNAM     7S3 [(2R,3S,4R,5R)-5-(1-methyl-6-oxidanylidene-purin-9-yl)-
HETNAM   2 7S3 3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphat
HETNAM   3 7S3 e
FORMUL      7S3    C11 H15 N4 O8 P

RESIDUE   7S4     65
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  O16
CONECT      C15    3 C10  C14  H1
CONECT      C17    4 O16  H2   H3   H4
CONECT      C21    3 N20  N22  N25
CONECT      C26    3 N25  C27  C31
CONECT      C28    3 C27  C29  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H9   H10  H11
CONECT      C04    4 C02  H12  H13  H14
CONECT      C05    4 C02  N06  N20  H15
CONECT      N06    3 C05  C07  H16
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C10  C07  H17  H18
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C13  C11  O18
CONECT      C14    3 C13  C15  H20
CONECT      O16    2 C13  C17
CONECT      O18    2 C12  C19
CONECT      C19    4 O18  H21  H22  H23
CONECT      N20    3 C21  C05  H24
CONECT      N22    2 C21  C23
CONECT      C23    2 N22  N24
CONECT      N24    1 C23
CONECT      N25    3 C21  C26  H25
CONECT      C27    3 C26  C28  H26
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C29  C31  N35
CONECT      C31    3 C26  C30  C32
CONECT      C32    3 C31  C33  H28
CONECT      C33    3 C32  C34  H29
CONECT      C34    3 C33  N35  H30
CONECT      N35    2 C30  C34
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 N06
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 N20
CONECT      H25    1 N25
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C34
END   
HET    7S4             65
HETSYN     7S4 antagonist A740003
HETNAM     7S4 N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]
HETNAM   2 7S4 -2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
FORMUL      7S4    C26 H30 N6 O3

RESIDUE   7S5     46
CONECT      C10    3 C11  C09 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C07 H121
CONECT      C14    3 C15  N13  N18
CONECT      C02    3 C15  N03  O01
CONECT      C04    3 N03  N05  N13
CONECT      C06    4 C07  N05 H061 H062
CONECT      C07    3 C12  C06  C08
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      C15    3 C14  C02  C16
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  N18 H171
CONECT      C19    4 C20  N18 H191 H192
CONECT      C20    3 C19  N21  O29
CONECT      C22    3 C23  C27  N21
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25 H241
CONECT      C26    3 C27  N25 H261
CONECT      C27    3 C22  C26 CL28
CONECT      N03    3 C02  C04 H031
CONECT      N05    3 C04  C06 H051
CONECT      N13    2 C14  C04
CONECT      N18    3 C14  C17  C19
CONECT      N21    3 C20  C22 H211
CONECT      N25    2 C24  C26
CONECT      O01    1 C02
CONECT      O29    1 C20
CONECT     CL28    1 C27
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H031    1 N03
CONECT     H051    1 N05
CONECT     H211    1 N21
END   
HET    7S5             46
HETNAM     7S5 2-[2-(benzylamino)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]p
HETNAM   2 7S5 yrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
FORMUL      7S5    C20 H17 Cl N6 O2

RESIDUE   7S6     86
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N4
CONECT      C2     4 C1   N1   C14  H1
CONECT      N1     3 C2   C3   C7
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   C5   C6   H2
CONECT      C5     4 C4   H3   H4   H5
CONECT      C6     4 C4   H6   H7   H8
CONECT      O2     1 C3
CONECT      C7     4 N1   C8   H9   H10
CONECT      C8     4 C7   N2   C14  H11
CONECT      N2     3 C8   C9   H12
CONECT      C9     3 N2   C10  O3
CONECT      C10    4 C9   N3   C13  H13
CONECT      N3     3 C10  C11  H14
CONECT      C11    4 N3   C12  H16  H17
CONECT      C12    4 C11  F1   C13  H18
CONECT      F1     1 C12
CONECT      C13    4 C10  C12  H19  H20
CONECT      O3     1 C9
CONECT      C14    4 C2   C8   H21  H22
CONECT      N4     3 C1   C15  H23
CONECT      C15    4 N4   C16  H24  H25
CONECT      C16    3 C15  C17  C34
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C18  C20  C33
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C22
CONECT      C22    3 C21  C23  C32
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C25  H29
CONECT      C25    3 C24  C26  C31
CONECT      C26    4 C25  N5   H30  H31
CONECT      N5     3 C26  C27  C30
CONECT      C27    4 N5   C28  H33  H34
CONECT      C28    4 C27  O4   H35  H36
CONECT      O4     2 C28  C29
CONECT      C29    4 O4   C30  H37  H38
CONECT      C30    4 N5   C29  H39  H40
CONECT      C31    3 C25  C32  H41
CONECT      C32    3 C22  C31  H42
CONECT      C33    3 C19  C34  H43
CONECT      C34    3 C16  C33  H44
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 N2
CONECT      H13    1 C10
CONECT      H14    1 N3
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 N4
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C29
CONECT      H39    1 C30
CONECT      H40    1 C30
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C33
CONECT      H44    1 C34
END   
HET    7S6             86
HETNAM     7S6 (2R,4R)-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonyl
HETNAM   2 7S6 amino]-1-(2-methylpropanoyl)-N-[[4-[2-[4-(morpholin-4-y
HETNAM   3 7S6 lmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carb
HETNAM   4 7S6 oxamide
FORMUL      7S6    C34 H42 F N5 O4

RESIDUE   7S7     56
CONECT      N22    3 C22 H221 H222
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24 H271 H272 H273
CONECT      C25    3 C24  C26  H25
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C20
CONECT      C20    4 C26  C17 H201 H202
CONECT      C17    4 C20  C18  C16  H17
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      C16    3 C17  N11  C15
CONECT      N11    2 C16  C12
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 N11  C13  C09
CONECT      C09    4 C12  C08 H091 H092
CONECT      C08    4 C09  C06 H081 H082
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 H021 H022
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H05
CONECT      C07    4 C04 H071 H072 H073
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H25    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H05    1 C05
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT      H03    1 C03
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
END   
HET    7S7             56
HETNAM     7S7 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)
HETNAM   2 7S7 pyridin-2-yl)propyl)-4-methylpyridin-2-amine
FORMUL      7S7    C22 H28 N6

RESIDUE   7S9     45
CONECT      C07    4 C04 H071 H072 H073
CONECT      C06    3 C05  N01  C08
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C07  C05  C03
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02 H021 H022
CONECT      N01    2 C06  C02
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C13 H091 H092
CONECT      C16    3 C15  N11  H16
CONECT      C15    3 C16  C14  C17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C09  C14  C12
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C16  C12
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    4 N19 H211 H212 H213
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT      H05    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H03    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    7S9             45
HETNAM     7S9 6-[2-[5-[2-(dimethylamino)ethyl]pyridin-3-yl]ethyl]-4-m
HETNAM   2 7S9 ethyl-pyridin-2-amine
FORMUL      7S9    C17 H24 N4

RESIDUE   7SA    150
CONECT      O6A    2 C6A  H1
CONECT      C6A    4 O6A  C5A  H2   H3
CONECT      C5A    4 C6A  O5A  C4A  H4
CONECT      O5A    2 C5A  C1A
CONECT      C1A    4 O5A  O1A  C2A  H5
CONECT      O1A    2 C1A  H6
CONECT      C4A    4 C5A  C3A  O4A  H7
CONECT      C3A    4 C4A  O3A  C2A  H8
CONECT      O3A    2 C3A  H9
CONECT      C2A    4 C1A  C3A  O2A  H10
CONECT      O2A    2 C2A  H11
CONECT      O4A    2 C4A  C1B
CONECT      C1B    4 O4A  O5B  C2B  H12
CONECT      O5B    2 C1B  C5B
CONECT      C5B    4 O5B  C6B  C4B  H13
CONECT      C6B    4 C5B  O6B  H14  H15
CONECT      O6B    2 C6B  H16
CONECT      C4B    4 C5B  C3B  O4B  H17
CONECT      C3B    4 C4B  O3B  C2B  H18
CONECT      O3B    2 C3B  H19
CONECT      C2B    4 C1B  C3B  O2B  H20
CONECT      O2B    2 C2B  H21
CONECT      O4B    2 C4B  C1C
CONECT      C1C    4 O4B  O5C  C2C  H22
CONECT      O5C    2 C1C  C5C
CONECT      C5C    4 O5C  C6C  C4C  H23
CONECT      C6C    4 C5C  H24  H25  H26
CONECT      C4C    4 C5C  C3C  N4C  H27
CONECT      C3C    4 C4C  O3C  C2C  H28
CONECT      O3C    2 C3C  H29
CONECT      C2C    4 C1C  C3C  O2C  H30
CONECT      O2C    2 C2C  H31
CONECT      N4C    3 C4C  C1D  H32
CONECT      C1D    4 N4C  C7D  C2D  H34
CONECT      C7D    3 C1D  C5D  H35
CONECT      C5D    3 C7D  C6D  C4D
CONECT      C6D    4 C5D  O6D  H36  H37
CONECT      O6D    2 C6D  H38
CONECT      C4D    4 C5D  O4D  C3D  H39
CONECT      O4D    2 C4D  C1E
CONECT      C3D    4 C4D  O3D  C2D  H40
CONECT      O3D    2 C3D  H41
CONECT      C2D    4 C1D  C3D  O2D  H42
CONECT      O2D    2 C2D  H43
CONECT      O6G    2 C6G  H44
CONECT      C6G    4 O6G  C5G  H45  H46
CONECT      C5G    3 C6G  C4G  C7G
CONECT      C4G    4 C5G  O4G  C3G  H47
CONECT      O4G    2 C4G  H48
CONECT      C3G    4 C4G  O3G  C2G  H49
CONECT      O3G    2 C3G  H50
CONECT      C2G    4 C3G  O2G  C1G  H51
CONECT      O2G    2 C2G  H52
CONECT      C7G    3 C5G  C1G  H53
CONECT      C1G    4 C2G  C7G  N4F  H54
CONECT      N4F    3 C1G  C4F  H55
CONECT      C4F    4 N4F  C3F  C5F  H57
CONECT      C3F    4 C4F  O3F  C2F  H58
CONECT      O3F    2 C3F  H59
CONECT      C2F    4 C3F  O2F  C1F  H60
CONECT      O2F    2 C2F  H61
CONECT      C5F    4 C4F  C6F  O5F  H62
CONECT      C6F    4 C5F  H63  H64  H65
CONECT      O5F    2 C5F  C1F
CONECT      C1F    4 C2F  O5F  O4E  H66
CONECT      O4E    2 C1F  C4E
CONECT      C4E    4 O4E  C3E  C5E  H67
CONECT      C3E    4 C4E  O3E  C2E  H68
CONECT      O3E    2 C3E  H69
CONECT      C2E    4 C3E  O2E  C1E  H70
CONECT      O2E    2 C2E  H71
CONECT      C5E    4 C4E  C6E  O5E  H72
CONECT      C6E    4 C5E  O6E  H73  H74
CONECT      O6E    2 C6E  H75
CONECT      O5E    2 C5E  C1E
CONECT      C1E    4 O4D  C2E  O5E  H76
CONECT      H1     1 O6A
CONECT      H2     1 C6A
CONECT      H3     1 C6A
CONECT      H4     1 C5A
CONECT      H5     1 C1A
CONECT      H6     1 O1A
CONECT      H7     1 C4A
CONECT      H8     1 C3A
CONECT      H9     1 O3A
CONECT      H10    1 C2A
CONECT      H11    1 O2A
CONECT      H12    1 C1B
CONECT      H13    1 C5B
CONECT      H14    1 C6B
CONECT      H15    1 C6B
CONECT      H16    1 O6B
CONECT      H17    1 C4B
CONECT      H18    1 C3B
CONECT      H19    1 O3B
CONECT      H20    1 C2B
CONECT      H21    1 O2B
CONECT      H22    1 C1C
CONECT      H23    1 C5C
CONECT      H24    1 C6C
CONECT      H25    1 C6C
CONECT      H26    1 C6C
CONECT      H27    1 C4C
CONECT      H28    1 C3C
CONECT      H29    1 O3C
CONECT      H30    1 C2C
CONECT      H31    1 O2C
CONECT      H32    1 N4C
CONECT      H34    1 C1D
CONECT      H35    1 C7D
CONECT      H36    1 C6D
CONECT      H37    1 C6D
CONECT      H38    1 O6D
CONECT      H39    1 C4D
CONECT      H40    1 C3D
CONECT      H41    1 O3D
CONECT      H42    1 C2D
CONECT      H43    1 O2D
CONECT      H44    1 O6G
CONECT      H45    1 C6G
CONECT      H46    1 C6G
CONECT      H47    1 C4G
CONECT      H48    1 O4G
CONECT      H49    1 C3G
CONECT      H50    1 O3G
CONECT      H51    1 C2G
CONECT      H52    1 O2G
CONECT      H53    1 C7G
CONECT      H54    1 C1G
CONECT      H55    1 N4F
CONECT      H57    1 C4F
CONECT      H58    1 C3F
CONECT      H59    1 O3F
CONECT      H60    1 C2F
CONECT      H61    1 O2F
CONECT      H62    1 C5F
CONECT      H63    1 C6F
CONECT      H64    1 C6F
CONECT      H65    1 C6F
CONECT      H66    1 C1F
CONECT      H67    1 C4E
CONECT      H68    1 C3E
CONECT      H69    1 O3E
CONECT      H70    1 C2E
CONECT      H71    1 O2E
CONECT      H72    1 C5E
CONECT      H73    1 C6E
CONECT      H74    1 C6E
CONECT      H75    1 O6E
CONECT      H76    1 C1E
END   
HET    7SA            150
HETSYN     7SA (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-
HETSYN   2 7SA 6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)
HETSYN   3 7SA -3-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl
HETSYN   4 7SA )-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5S,6S)-3-(hydroxymethy
HETSYN   5 7SA l)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-meth
HETSYN   6 7SA yl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan
HETSYN   7 7SA -2-yl]oxy-5,6-bis(oxidanyl)cyclohex-2-en-1-yl]amino]-6-
HETSYN   8 7SA methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)
HETSYN   9 7SA oxan-2-yl]oxy-oxane-2,3,4-triol
HETNAM     7SA ACARBOSE DERIVED HEPTASACCHARIDE
FORMUL      7SA    C44 H74 N2 O30

RESIDUE   7SB     30
CONECT      CL     1 CAO
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  OAN  HAC
CONECT      CAD    3 CAB  CAR  HAD
CONECT      CAE    3 CAG  CAO  HAE
CONECT      CAF    3 CAH  CAO  HAF
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    4 NAL  CAP  HAI HAIA
CONECT      NAJ    3 NAM  CAQ HNAJ
CONECT      NAK    2 CAQ  CAS
CONECT      NAL    3 CAI  CAS HNAL
CONECT      NAM    2 NAJ  CAS
CONECT      OAN    2 CAC  CAR
CONECT      CAO    3 CL   CAE  CAF
CONECT      CAP    3 CAG  CAH  CAI
CONECT      CAQ    3 NAJ  NAK  CAR
CONECT      CAR    3 CAD  OAN  CAQ
CONECT      CAS    3 NAK  NAL  NAM
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAL    1 NAL
CONECT     HNAJ    1 NAJ
END   
HET    7SB             30
HETNAM     7SB N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-am
HETNAM   2 7SB ine
FORMUL      7SB    C13 H11 Cl1 N4 O1

RESIDUE   7SC     49
CONECT      N12    3 C11  C13  C16
CONECT      C14    3 C15  C13 H141
CONECT      C15    3 C14  C16  C29
CONECT      C18    3 N17  N19  N28
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C11
CONECT      N03    3 C02  C04 H031
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  N07 H061
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C04  C08 CL10
CONECT     CL10    1 C09
CONECT      C11    4 N12  C02 H112 H111
CONECT      C13    3 N12  C14 H131
CONECT      C16    3 N12  C15  N17
CONECT      N17    2 C18  C16
CONECT      N19    3 C18  C20 H191
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT      N28    3 C18  C29 H281
CONECT      C29    3 C15  N28  O30
CONECT      O30    1 C29
CONECT     H141    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H031    1 N03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H191    1 N19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 N28
END   
HET    7SC             49
HETNAM     7SC N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)ami
HETNAM   2 7SC no]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetami
HETNAM   3 7SC de
FORMUL      7SC    C21 H19 Cl N6 O2

RESIDUE   7SD     56
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C09  C03
CONECT      C04    3 N05  C03  N06
CONECT      N05    3 C04 H052 H051
CONECT      C07    3 C09  N06  C08
CONECT      C09    3 C02  C07  C10
CONECT      C10    4 C09  N11 H101 H102
CONECT      C12    3 C14  N11  O13
CONECT      C14    3 C12  C15  C31
CONECT      C15    3 C14  N16 H151
CONECT      C18    4 C19  N17 H181 H182
CONECT      C19    3 C18  C20  C30
CONECT      C20    3 C19  C21 H201
CONECT      C22    3 C23  C29  C21
CONECT      C23    4 C22  N24 H232 H231
CONECT      C26    3 C27  C25 H261
CONECT      C27    3 C26  N28 H271
CONECT      C29    3 C22  C30 H291
CONECT      C31    3 C14  N17 H311
CONECT      C03    3 C02  C04 H031
CONECT      N06    2 C04  C07
CONECT      C08    4 C07 H083 H082 H081
CONECT      N11    3 C10  C12 H111
CONECT      O13    1 C12
CONECT      N16    2 C15  N17
CONECT      N17    3 C18  C31  N16
CONECT      C21    3 C20  C22 H211
CONECT      N24    3 C23  C25  N28
CONECT      C25    3 C26  N24 H251
CONECT      N28    2 C27  N24
CONECT      C30    3 C19  C29 H301
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H052    1 N05
CONECT     H051    1 N05
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H031    1 C03
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H111    1 N11
CONECT     H211    1 C21
CONECT     H251    1 C25
CONECT     H301    1 C30
END   
HET    7SD             56
HETNAM     7SD N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H
HETNAM   2 7SD -pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carbo
HETNAM   3 7SD xamide
FORMUL      7SD    C23 H25 N7 O1

RESIDUE   7SE     27
CONECT      N1     3 C4   C3   H1
CONECT      N3     2 C6   N2
CONECT      C4     3 N1   C5   O2
CONECT      C5     4 C4   C1   N2   H2
CONECT      C6     3 N3   C7   C11
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C9   C11  H4
CONECT      C1     4 C5   C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     3 N1   C2   O1
CONECT      N2     3 N3   C5   N4
CONECT      O1     1 C3
CONECT      O2     1 C4
CONECT      N4     2 C7   N2
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C6   C10  H10
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C11
END   
HET    7SE             27
HETNAM     7SE (3S)-3-(benzotriazol-2-yl)piperidine-2,6-dione
FORMUL      7SE    C11 H10 N4 O2

RESIDUE   7SF     19
CONECT      C37    3 S34  C43  C38
CONECT      S34    4 C37  O36  O35  O1
CONECT      O36    1 S34
CONECT      C43    3 C37  C42  H2
CONECT      C42    3 C43  C44  C40
CONECT      C44    4 C42  F47  F46  F45
CONECT      F47    1 C44
CONECT      F46    1 C44
CONECT      F45    1 C44
CONECT      C40    3 C42  CL1  C39
CONECT      CL1    1 C40
CONECT      C39    3 C40  C38  H3
CONECT      C38    3 C37  C39  H4
CONECT      O35    1 S34
CONECT      H2     1 C43
CONECT      H3     1 C39
CONECT      H4     1 C38
CONECT      O1     2 S34  H1
CONECT      H1     1 O1
END   
HET    7SF             19
HETNAM     7SF 4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
FORMUL      7SF    C7 H4 Cl F3 O3 S

RESIDUE   7SG     85
CONECT      O2P    1 P
CONECT      P      4 O2P  O3P  O1P  O4P
CONECT      O3P    2 P    H1
CONECT      O1P    2 P    H2
CONECT      O4P    2 P    C5'
CONECT      C5'    4 O4P  C5P  H3   H4
CONECT      C5P    3 C5'  C4P  C6P
CONECT      C4P    3 C5P  C4'  C3P
CONECT      C4'    3 C4P  N3Q  H5
CONECT      C3P    3 C4P  O3'  C2P
CONECT      O3'    2 C3P  H6
CONECT      C2P    3 C3P  C2'  N1P
CONECT      C2'    4 C2P  H7   H8   H9
CONECT      N1P    2 C2P  C6P
CONECT      C6P    3 C5P  N1P  H10
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H11
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H12  H13  H14
CONECT      C6     3 C5   N1   H15
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2H  H16
CONECT      O4'    2 C1'  C4H
CONECT      C2H    4 C1'  C3'  H17  H18
CONECT      C3'    4 C2H  O3H  C4H  H19
CONECT      O3H    2 C3'  H20
CONECT      C4H    4 O4'  C3'  C5H  H21
CONECT      C5H    4 C4H  O5'  H22  H23
CONECT      O5'    2 C5H  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H24
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H25
CONECT      O3B    2 PB   C1Q
CONECT      O4Q    2 C4Q  H26
CONECT      C4Q    4 O4Q  C5Q  C3Q  H27
CONECT      C5Q    4 C4Q  O5Q  C6Q  H28
CONECT      O5Q    2 C5Q  C1Q
CONECT      C6Q    4 C5Q  H29  H30  H31
CONECT      C3Q    4 C4Q  N3Q  C2Q  H32
CONECT      N3Q    2 C4'  C3Q
CONECT      C2Q    4 C3Q  O2Q  C1Q  H33
CONECT      O2Q    2 C2Q  H34
CONECT      C1Q    4 O3B  O5Q  C2Q  H35
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O1P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C6P
CONECT      H11    1 N3
CONECT      H12    1 C5M
CONECT      H13    1 C5M
CONECT      H14    1 C5M
CONECT      H15    1 C6
CONECT      H16    1 C1'
CONECT      H17    1 C2H
CONECT      H18    1 C2H
CONECT      H19    1 C3'
CONECT      H20    1 O3H
CONECT      H21    1 C4H
CONECT      H22    1 C5H
CONECT      H23    1 C5H
xxCONECT      H24    1 O1A
xxCONECT      H25    1 O2B
CONECT      H26    1 O4Q
CONECT      H27    1 C4Q
CONECT      H28    1 C5Q
CONECT      H29    1 C6Q
CONECT      H30    1 C6Q
CONECT      H31    1 C6Q
CONECT      H32    1 C3Q
CONECT      H33    1 C2Q
CONECT      H34    1 O2Q
CONECT      H35    1 C1Q
END   
HET    7SG             85
HETNAM     7SG (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-met
HETNAM   2 7SG hyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)am
HETNAM   3 7SG ino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hyd
HETNAM   4 7SG roxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-y
HETNAM   5 7SG l)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (n
HETNAM   6 7SG on-preferred name)
FORMUL      7SG    C24 H35 N4 O19 P3

RESIDUE   7SH     58
CONECT      C11    4 C02  N12  H1   H2
CONECT      C13    3 C14  N12  H3
CONECT      C14    3 C13  C15  C25
CONECT      C02    3 C11  N03  O01
CONECT      C04    3 C05  C09  N03
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  N07  H5
CONECT      C08    3 C09  N07  H6
CONECT      C09    3 C04  C08 CL10
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C20  O19
CONECT      C20    3 C18  C21  C23
CONECT      C21    2 C20  N22
CONECT      C23    3 C15  C20  H9
CONECT      C24    3 C25  N12  N38
CONECT      C25    3 C14  C24  C26
CONECT      C26    3 C25  N27  O39
CONECT      C28    4 C29  N27  H10  H11
CONECT      C29    2 C28  C30
CONECT      C30    2 C29  C31
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  N33  H12
CONECT      C34    4 N33  H13  H14  H15
CONECT      C36    3 C31  N35  H16
CONECT      C37    3 N27  N38  H17
CONECT      N03    3 C02  C04  H18
CONECT      N07    2 C06  C08
CONECT      N12    3 C11  C13  C24
CONECT      N22    1 C21
CONECT      N27    3 C26  C28  C37
CONECT      N33    3 C32  C34  N35
CONECT      N35    2 C36  N33
CONECT      N38    2 C24  C37
CONECT      O01    1 C02
CONECT      O19    2 C18  H19
CONECT      O39    1 C26
CONECT     CL10    1 C09
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C08
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C23
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C32
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C36
CONECT      H17    1 C37
CONECT      H18    1 N03
CONECT      H19    1 O19
END   
HET    7SH             58
HETNAM     7SH N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)
HETNAM   2 7SH -3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3
HETNAM   3 7SH ,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
FORMUL      7SH    C27 H19 Cl N8 O3

RESIDUE   7SI     25
CONECT      C      4 C1   C4   H    HA
CONECT      O      2 C9   HO
CONECT      C1     4 C    C2   H1   H1A
CONECT      O1     2 C6   HO1
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C    C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 O1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O    C8   C10
CONECT      C10    3 C2   C5   C9
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    7SI             25
HETNAM     7SI (1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-d
HETNAM   2 7SI iol
FORMUL      7SI    C11 H12 O2

RESIDUE   7SJ     46
CONECT      C01    4 O02 H012 H013 H011
CONECT      C04    3 C03  C05 H041
CONECT      C06    3 C05  H1   O1
CONECT      C10    4 C11  O09 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  N15 H141
CONECT      C17    3 C18  N21  C16
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N21    3 C17  C22  N20
CONECT      C22    4 N21  C23  C24 H221
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      O02    2 C01  C03
CONECT      C03    3 C04  O02  N26
CONECT      C05    3 C04  C06  C08
CONECT      C08    3 C05  O09  C25
CONECT      O09    2 C10  C08
CONECT      N15    2 C14  C16
CONECT      C16    3 C11  C17  N15
CONECT      N20    2 C19  N21
CONECT      C25    3 C08  N26 H251
CONECT      N26    2 C03  C25
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT      H1     1 C06
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT      O1     1 C06
END   
HET    7SJ             46
HETNAM     7SJ 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridi
HETNAM   2 7SJ n-3-yl}methoxy)pyridine-4-carbaldehyde
FORMUL      7SJ    C19 H20 N4 O3

RESIDUE   7SK     56
CONECT      C10    3 C04  O11  O12
CONECT      C13    3 C24  C03  C14
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C22  C16  O18
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    3 C17  C21  C23
CONECT      C24    3 C13  C25  C29
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 N02 H012 H013 H011
CONECT      N02    3 C01  C03  C29
CONECT      C03    3 C13  N02  C04
CONECT      C04    4 C10  C03  O05 H041
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  C07  C08  C09
CONECT      C07    4 C06 H071 H073 H072
CONECT      C08    4 C06 H083 H082 H081
CONECT      C09    4 C06 H093 H092 H091
CONECT      O11    1 C10
CONECT      O12    2 C10  H1
CONECT      C14    3 C13  C15  C23
CONECT      C16    3 C15  C17 H161
CONECT      O18    2 C17  C19
CONECT      C19    4 C20  O18 H192 H191
CONECT      C23    3 C22  C14 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C24  C28  N02
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H071    1 C07
CONECT     H073    1 C07
CONECT     H072    1 C07
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H093    1 C09
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT      H1     1 O12
CONECT     H161    1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
END   
HET    7SK             56
HETNAM     7SK (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1
HETNAM   2 7SK -methyl-1H-indol-2-yl]acetic acid
FORMUL      7SK    C24 H27 N1 O4

RESIDUE   7SL     23
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C04  C07  H2
CONECT      C01    4 N02  H3   H4   H5
CONECT      C03    3 C04  N02  O14
CONECT      C04    3 C13  C03  N05
CONECT      C07    3 C13  C08  N06
CONECT      C08    3 C07  C09  O12
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  O12  H7
CONECT      N02    3 C01  C03  H8
CONECT      N05    2 C04  N06
CONECT      N06    3 C07  N05  H9
CONECT      O12    2 C08  C11
CONECT      O14    1 C03
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 N02
CONECT      H9     1 N06
END   
HET    7SL             23
HETSYN     7SL 5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
HETNAM     7SL 5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
FORMUL      7SL    C9 H9 N3 O2

RESIDUE   7SM     69
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C22  N    C23  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C16  C19  H20
CONECT      C21    3 C24  C19  C25
CONECT      C22    4 C13  C23  H22  H21
CONECT      C24    3 C21  C28  H25
CONECT      C26    3 C25  C27  H27
CONECT      C28    3 C24  O4   C27
CONECT      N      3 C6   C13  C14
CONECT      C      3 C5   O    C1
CONECT      O      2 C7   C
CONECT      C1     3 C    C2   H
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C12  H32
CONECT      C3     3 C4   C2   H2
CONECT      O3     1 C14
CONECT      O4     2 C28  C29
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 O1   O2   C11
CONECT      C14    3 C15  N    O3
CONECT      C16    3 C15  C20  H17
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C23    4 C13  C22  H23  H24
CONECT      C25    3 C21  C26  H26
CONECT      C27    3 C26  C28  H28
CONECT      C29    4 O4   H31  H30  H29
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H21    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H      1 C1
CONECT      H1     1 C2
CONECT      H32    1 O2
CONECT      H2     1 C3
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H17    1 C16
CONECT      H19    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H26    1 C25
CONECT      H28    1 C27
CONECT      H31    1 C29
CONECT      H30    1 C29
CONECT      H29    1 C29
END   
HET    7SM             69
HETNAM     7SM 6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl
HETNAM   2 7SM )amino]methyl}phenoxy)hexanoic acid
FORMUL      7SM    C30 H33 N1 O5

RESIDUE   7SN     44
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      N2     3 C2   H1   H2
CONECT      C7     3 C8   C5   CA7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 C7   N9   H3
CONECT      C2     3 N3   N2   N1
CONECT      C5     3 C4   C7   C6
CONECT      N1     3 C6   C2   H4
CONECT      C1'    4 C2'  N9   O4'  H5
CONECT      C2'    4 C1'  C3'  O2'  H6
CONECT      C3'    4 C2'  C4'  O3'  H7
CONECT      C4'    4 C3'  C5'  O4'  H8
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      CA7    3 C7   N71  N72
CONECT      N71    2 CA7  H11
CONECT      N72    3 CA7  H12  H13
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      OP1    1 P
CONECT      OP2    2 P    H17
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 N71
CONECT      H12    1 N72
CONECT      H13    1 N72
CONECT      H14    1 O2'
CONECT      H15    1 O3'
xxCONECT      H17    1 OP2
CONECT      OP3    2 P    H16
xxCONECT      H16    1 OP3
END   
HET    7SN             44
HETSYN     7SN archaeosine-5'-monophosphate
HETNAM     7SN [(2R,3S,4R,5R)-5-(2-azanyl-5-carbamimidoyl-4-oxidanylid
HETNAM   2 7SN ene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)o
HETNAM   3 7SN xolan-2-yl]methyl dihydrogen phosphate
FORMUL      7SN    C12 H17 N6 O8 P1

RESIDUE   7SO     57
CONECT      C10    2 C11  C09
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  N13  H1
CONECT      C16    3 C11  N15  H2
CONECT      C18    3 C19  N17  H3
CONECT      C19    3 C18  C20  C03
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  C25
CONECT      C23    2 C22  N24
CONECT      C25    3 C22  C26  H5
CONECT      C26    3 C25  C27  H6
CONECT      C27    3 C20  C26  H7
CONECT      C28    4 C29  N17  H8   H9
CONECT      C29    3 C28  N30  O38
CONECT      C02    3 C03  N07  O01
CONECT      C03    3 C19  C02  C04
CONECT      C04    3 C03  N05  N17
CONECT      C06    3 N05  N07  H10
CONECT      C08    4 C09  N07  H11  H12
CONECT      C09    2 C10  C08
CONECT      C14    4 N13  H13  H14  H15
CONECT      C31    3 C32  C37  N30
CONECT      C32    3 C31  C34 CL33
CONECT      C34    3 C32  N35  H16
CONECT      C36    3 C37  N35  H17
CONECT      C37    3 C31  C36  H18
CONECT      N05    2 C04  C06
CONECT      N07    3 C02  C06  C08
CONECT      N13    3 C12  C14  N15
CONECT      N15    2 C16  N13
CONECT      N17    3 C18  C28  C04
CONECT      N24    1 C23
CONECT      N30    3 C29  C31  H19
CONECT      N35    2 C34  C36
CONECT      O01    1 C02
CONECT      O38    1 C29
CONECT     CL33    1 C32
CONECT      H1     1 C12
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C21
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C34
CONECT      H17    1 C36
CONECT      H18    1 C37
CONECT      H19    1 N30
END   
HET    7SO             57
HETNAM     7SO N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-m
HETNAM   2 7SO ethyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro
HETNAM   3 7SO -7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
FORMUL      7SO    C27 H19 Cl N8 O2

RESIDUE   7SP     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   N24  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   N11 HN10
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O23
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C16 HO23
CONECT      N24    3 C7  HN24 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    7SP             41
HETNAM     7SP (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylid
HETNAM   2 7SP ene]-2-phenylethanehydrazide
FORMUL      7SP    C19 H17 N3 O2

RESIDUE   7SQ     21
CONECT      N1     2 C8   N2
CONECT      C2     3 C3   C1   H
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   CL
CONECT      C7     3 C8   N    H3
CONECT      C8     3 N1   C7   H4
CONECT      N      3 C3   C7   N2
CONECT      C      4 C1   F    F1   F2
CONECT      C1     3 C2   C6   C
CONECT      F      1 C
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      N2     2 N1   N
CONECT      CL     1 C6
CONECT      H      1 C2
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
END   
HET    7SQ             21
HETNAM     7SQ 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazol
HETNAM   2 7SQ e
FORMUL      7SQ    C9 H5 Cl F3 N3

RESIDUE   7SR     71
CONECT      C10    4 C9   C11  H1   H2
CONECT      C17    4 C18  N3   N7   H3
CONECT      C20    4 C21  N19  H4   H5
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C25  C27  H7
CONECT      C28    3 C27  C29  H8
CONECT      C2     3 N3   N34  O1
CONECT      C4     4 C5   N3   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     3 C5   N7   O33
CONECT      C8     4 C9   C31  N7   H13
CONECT      C9     4 C10  C8   C46  H14
CONECT      C11    4 C10  H15  H16  H17
CONECT      C18    4 C17  N19  H18  H19
CONECT      C23    3 C22  C24  H20
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C22  C26  C28
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C21  C29  H23
CONECT      C31    3 C8   N19  O32
CONECT      C35    4 C36  N34  H24  H25
CONECT      C36    3 C35  C37  C42
CONECT      C37    3 C36  C38  H26
CONECT      C38    3 C37  C39  H27
CONECT      C39    3 C38  C41  BR1
CONECT      C41    3 C39  C42  H28
CONECT      C42    3 C36  C41  H29
CONECT      C46    4 C9   H30  H31  H32
CONECT      N3     3 C17  C2   C4
CONECT      N7     3 C17  C6   C8
CONECT      N19    3 C20  C18  C31
CONECT      N34    3 C2   C35  H33
CONECT      O1     1 C2
CONECT      O32    1 C31
CONECT      O33    1 C6
CONECT      BR1    1 C39
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C41
CONECT      H29    1 C42
CONECT      H30    1 C46
CONECT      H31    1 C46
CONECT      H32    1 C46
CONECT      H33    1 N34
END   
HET    7SR             71
HETNAM     7SR (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-
HETNAM   2 7SR 8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,
HETNAM   3 7SR 9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamid
HETNAM   4 7SR e
FORMUL      7SR    C30 H33 Br1 N4 O3

RESIDUE   7SS     69
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C22  N    C23  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C19  C16  H20
CONECT      C21    3 C24  C19  C25
CONECT      C22    4 C13  C23  H21  H22
CONECT      C24    3 C21  C28  H25
CONECT      C26    3 C25  C27  H27
CONECT      C28    3 C24  C27  H28
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C25    3 C21  C26  H26
CONECT      C27    3 C26  C28  O4
CONECT      O4     2 C27  C29
CONECT      C29    4 O4   H31  H30  H29
CONECT      C16    3 C15  C20  H17
CONECT      N      3 C6   C13  C14
CONECT      C23    4 C13  C22  H23  H24
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H32
CONECT      O2     1 C12
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H19    1 C18
CONECT      H26    1 C25
CONECT      H31    1 C29
CONECT      H30    1 C29
CONECT      H29    1 C29
CONECT      H17    1 C16
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H32    1 O1
END   
HET    7SS             69
HETNAM     7SS 6-(2-{[cyclopropyl(4'-methoxy[1,1'-biphenyl]-4-carbonyl
HETNAM   2 7SS )amino]methyl}phenoxy)hexanoic acid
FORMUL      7SS    C30 H33 N1 O5

RESIDUE   7ST     74
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  C09
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C11
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C09
CONECT      C07    2 C06  N08
CONECT      N08    1 C07
CONECT      C09    3 C02  C06  O10
CONECT      O10    2 C09 H101
CONECT      C11    3 C04  C12  C46
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 C12  C14  C31
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H171
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  N21  N25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23 H221
CONECT      C23    3 C18  C22 CL24
CONECT     CL24    1 C23
CONECT      N25    3 C20  C26  C30
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  O28 H272 H271
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 N25  C29 H302 H301
CONECT      C31    3 N13  N32  C46
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  N34 H331
CONECT      N34    3 C33  C35  C44
CONECT      C35    4 N34  C36 H352 H351
CONECT      C36    2 C35  C37
CONECT      C37    2 C36  C38
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  N40 H391
CONECT      N40    2 C39  N41
CONECT      N41    3 N40  C42  C43
CONECT      C42    4 N41 H423 H422 H421
CONECT      C43    3 C38  N41 H431
CONECT      C44    3 N34  O45  C46
CONECT      O45    1 C44
CONECT      C46    3 C11  C31  C44
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H101    1 O10
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H391    1 C39
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H431    1 C43
END   
HET    7ST             74
HETNAM     7ST N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cya
HETNAM   2 7ST no-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-
HETNAM   3 7ST 4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d
HETNAM   4 7ST ]pyrimidin-7-yl}acetamide
FORMUL      7ST    C32 H28 Cl N9 O4

RESIDUE   7SU     53
CONECT      C3     3 C2   C4   C8
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    H1
CONECT      O      1 C
CONECT      N1     2 C18  O2
CONECT      C      3 C1   O    O1
CONECT      N      3 C11  C12  C7
CONECT      C10    4 C9   H6   H7   H8
CONECT      C11    3 N    C9   H9
CONECT      C12    3 N    C13  O3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O2
CONECT      C15    4 C14  C16  C17  F
CONECT      C16    4 C15  H11  H12  H10
CONECT      C17    4 C15  H14  H15  H13
CONECT      C18    3 N1   C13  C19
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  CL1
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C19  C23  CL2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 N    C6   C8
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C10  C11  C8
CONECT      F      1 C15
CONECT      O1     2 C    H
CONECT      O2     2 N1   C14
CONECT      O3     1 C12
CONECT      CL     1 C20
CONECT      CL1    1 C22
CONECT      CL2    1 C24
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H10    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H13    1 C17
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H      1 O1
END   
HET    7SU             53
HETSYN     7SU (2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorop
HETSYN   2 7SU henyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl
HETSYN   3 7SU )prop-2-enoic acid
HETNAM     7SU (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophe
HETNAM   2 7SU nyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acryli
HETNAM   3 7SU c acid
FORMUL      7SU    C25 H18 Cl3 F N2 O4

RESIDUE   7SV     65
CONECT      C10    3 C15  O09  C11
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C10  C14  C16
CONECT      C20    3 C21  C18  C32
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25  C29
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C27  C29 H281
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    4 C02  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  O09 H081 H082
CONECT      O09    2 C10  C08
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C33
CONECT      C18    3 C20  N17  O19
CONECT      O19    1 C18
CONECT      C23    3 C22  C24  C31
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C24  C28  F30
CONECT      F30    1 C29
CONECT      C31    3 C23  C32 H311
CONECT      C32    3 C20  C31 H321
CONECT      C33    4 N17  C34  C35 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C33  C34 H352 H351
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT      H1     1 O03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
END   
HET    7SV             65
HETNAM     7SV 6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)
HETNAM   2 7SV amino]methyl}phenoxy)hexanoic acid
FORMUL      7SV    C29 H30 F1 N1 O4

RESIDUE   7SW     89
CONECT      C10    4 C05  C01  C09  C19
CONECT      C13    4 C17  C14  C12  C18
CONECT      C15    4 C14  C16 H152 H151
CONECT      C17    4 C13  C20  C16 H171
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H213 H211 H212
CONECT      C22    4 C20  C23 H222 H221
CONECT      C24    3 C23  N41  O43
CONECT      C26    4 C25  C27 H262 H261
CONECT      C02    4 C03  C01 H022 H021
CONECT      C03    4 C02  C04  C31 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C10  C04  C06 H051
CONECT      C01    4 C10  C02 H011 H012
CONECT      C31    4 C03  C32 H312 H311
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  C09  C14 H081
CONECT      C09    4 C10  C08  C11 H091
CONECT      C14    4 C13  C15  C08 H141
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C09  C12 H112 H111
CONECT      C16    4 C15  C17 H162 H161
CONECT      C32    4 C31  C33  O42  C34
CONECT      C33    4 C32 H332 H333 H331
CONECT      O42    2 C32 H421
CONECT      C34    4 C32 H342 H343 H341
CONECT      C19    4 C10 H191 H192 H193
CONECT      C18    4 C13 H181 H182 H183
CONECT      C23    4 C22  C24 H232 H231
CONECT      N41    3 C24  C25 H411
CONECT      C25    4 C26  N41 H252 H251
CONECT      O43    1 C24
CONECT      C27    3 C26  O44  O45
CONECT      O44    2 C27  H1
CONECT      O45    1 C27
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H331    1 C33
CONECT     H421    1 O42
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H341    1 C34
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H411    1 N41
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT      H1     1 O44
END   
HET    7SW             89
HETNAM     7SW 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-
HETNAM   2 7SW methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta
HETNAM   3 7SW [a]phenanthren-17-yl)pentanamido)propanoic acid
FORMUL      7SW    C31 H53 N1 O4

RESIDUE   7SX     32
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C18
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  H5   H6   H7
CONECT      C06    3 C04  C07  C17
CONECT      C07    3 C06  C08  C13
CONECT      C08    4 C07  P09  H8   H9
CONECT      C13    3 C07  C14  H10
CONECT      C14    3 C13  N16  O15
CONECT      C17    3 C06  C18  N16
CONECT      C18    3 C02  C17  H11
CONECT      N16    3 C14  C17  H12
CONECT      O10    2 P09  H13
CONECT      O11    2 P09  H14
CONECT      O12    1 P09
CONECT      O15    1 C14
CONECT      P09    4 C08  O10  O11  O12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C13
CONECT      H11    1 C18
CONECT      H12    1 N16
xxCONECT      H13    1 O10
xxCONECT      H14    1 O11
END   
HET    7SX             32
HETNAM     7SX [(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]ph
HETNAM   2 7SX osphonic acid
FORMUL      7SX    C12 H14 N1 O4 P1

RESIDUE   7SY     65
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H4   H5
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C22  N    C23  H16
CONECT      C15    3 C17  C16  C14
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C19  C16  H20
CONECT      C21    3 C24  C25  C19
CONECT      C22    4 C13  C23  H21  H22
CONECT      C24    3 C21  C28  H25
CONECT      C26    3 C27  C25  H27
CONECT      C28    3 C24  F    C27
CONECT      F      1 C28
CONECT      C27    3 C26  C28  H28
CONECT      C25    3 C21  C26  H26
CONECT      C19    3 C20  C21  C18
CONECT      C16    3 C15  C20  H17
CONECT      C18    3 C17  C19  H19
CONECT      C14    3 C15  O3   N
CONECT      O3     1 C14
CONECT      N      3 C6   C13  C14
CONECT      C23    4 C13  C22  H23  H24
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H10  H11
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H29
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H26    1 C25
CONECT      H17    1 C16
CONECT      H19    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H29    1 O2
END   
HET    7SY             65
HETNAM     7SY 6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)
HETNAM   2 7SY amino]methyl}phenoxy)hexanoic acid
FORMUL      7SY    C29 H30 F1 N1 O4

RESIDUE   7SZ     78
CONECT      C01    4 N02 H013 H011 H012
CONECT      C03    4 C04  N02 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      C06    4 C07  N05 H061 H062
CONECT      C07    4 C06  N02 H071 H072
CONECT      C08    3 C09  N05  N47
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C44  N11
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C12  N15 H141 H142
CONECT      C16    3 C17  N15 H161
CONECT      C17    3 C16  C18  C28
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20 H213 H211 H212
CONECT      C22    3 C20  C24  O23
CONECT      C24    3 C22  C25  C26
CONECT      C25    3 C18  C24 H251
CONECT      C26    2 C24  N27
CONECT      C28    3 C17  C29  C43
CONECT      C29    3 C28  N31  O30
CONECT      C32    4 C33  N31 H321 H322
CONECT      C33    2 C32  C34
CONECT      C34    2 C33  C35
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  N37 H361
CONECT      C39    4 N38 H391 H392 H393
CONECT      C40    3 C35  N38 H401
CONECT      C41    3 N31  N42 H411
CONECT      C43    3 C28  N15  N42
CONECT      C44    3 C10  C46 CL45
CONECT      C46    3 C44  N47 H461
CONECT      N02    3 C01  C03  C07
CONECT      N05    3 C04  C06  C08
CONECT      N11    3 C10  C12 H111
CONECT      N15    3 C14  C16  C43
CONECT      N27    1 C26
CONECT      N31    3 C29  C32  C41
CONECT      N37    2 C36  N38
CONECT      N38    3 C39  C40  N37
CONECT      N42    2 C41  C43
CONECT      N47    2 C08  C46
CONECT      O13    1 C12
CONECT      O23    2 C22 H231
CONECT      O30    1 C29
CONECT     CL45    1 C44
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H461    1 C46
CONECT     H111    1 N11
CONECT     H231    1 O23
END   
HET    7SZ             78
HETNAM     7SZ N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{
HETNAM   2 7SZ 5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-
HETNAM   3 7SZ pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrro
HETNAM   4 7SZ lo[2,3-d]pyrimidin-7-yl}acetamide
FORMUL      7SZ    C33 H31 Cl N10 O3

RESIDUE   7T0     21
CONECT      C11    3 C09  C12  C16
CONECT      C01    3 C07  C16  N02
CONECT      C05    3 C06  N04  H1
CONECT      C06    3 C05  N02  H2
CONECT      C07    3 C01  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C11  C08 CL10
CONECT      C12    4 C11  F13  F14  F15
CONECT      C16    3 C11  C01 CL17
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      N02    3 C01  C06  N03
CONECT      N03    2 N02  N04
CONECT      N04    2 C05  N03
CONECT     CL10    1 C09
CONECT     CL17    1 C16
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
END   
HET    7T0             21
HETSYN     7T0 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole
HETNAM     7T0 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-
HETNAM   2 7T0 triazole
FORMUL      7T0    C9 H4 Cl2 F3 N3

RESIDUE   7T1     48
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C7   C
CONECT      C6     4 C2   F    F1   F2
CONECT      C7     3 C5   S    N
CONECT      C8     3 C10  C9   N
CONECT      C10    4 C8   H5   H6   H4
CONECT      C13    3 C17  C12  H9
CONECT      C15    3 C16  C14  H11
CONECT      C17    3 C13  C16  C18
CONECT      C20    3 O2   O1   C19
CONECT      O2     1 C20
CONECT      O1     2 C20  H17
CONECT      C19    4 C20  O    H16  H15
CONECT      O      2 C19  C16
CONECT      C16    3 C15  C17  O
CONECT      C18    4 C17  H12  H14  H13
CONECT      C14    3 C15  C12  H10
CONECT      C12    3 C13  C14  S1
CONECT      S1     2 C12  C11
CONECT      C11    4 S1   C9   H7   H8
CONECT      C9     3 C8   C11  S
CONECT      S      2 C7   C9
CONECT      N      2 C7   C8
CONECT      C      3 C5   C1   H
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C6   C3   C1
CONECT      C1     3 C    C2   H1
CONECT      F      1 C6
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      H3     1 C4
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H4     1 C10
CONECT      H9     1 C13
CONECT      H11    1 C15
CONECT      H17    1 O1
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT      H12    1 C18
CONECT      H14    1 C18
CONECT      H13    1 C18
CONECT      H10    1 C14
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H      1 C
CONECT      H2     1 C3
CONECT      H1     1 C1
END   
HET    7T1             48
HETNAM     7T1 {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1
HETNAM   2 7T1 ,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
FORMUL      7T1    C21 H18 F3 N1 O3 S2

RESIDUE   7T5     73
CONECT      C1     4 C2   H1   H2   H3
CONECT      N1     3 C4   C5   C13
CONECT      C2     4 C1   C3   C4   H4
CONECT      N2     3 C6   C7   H5
CONECT      C3     4 C2   H6   H7   H8
CONECT      C4     3 N1   C2   O1
CONECT      C5     4 N1   C6   H9   H10
CONECT      O1     1 C4
CONECT      O2     1 C7
CONECT      C6     4 N2   C5   C12  H11
CONECT      C7     3 N2   O2   C8
CONECT      C8     4 C7   C9   N3   H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C9   C11  F1   H15
CONECT      C11    4 C10  N3   H16  H17
CONECT      C12    4 C6   C13  H18  H19
CONECT      C13    4 N1   C12  C14  H20
CONECT      C14    4 C13  N4   H21  H22
CONECT      C15    3 N4   O3   C16
CONECT      F1     1 C10
CONECT      N3     3 C8   C11  H23
CONECT      N4     3 C14  C15  H25
CONECT      O3     1 C15
CONECT      C16    3 C15  C17  C34
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C18  C20  C33
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C22
CONECT      C22    3 C21  C23  C32
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C25  H29
CONECT      C25    3 C24  C26  C31
CONECT      C26    4 C25  H30  H31  H32
CONECT      C31    3 C25  C32  H33
CONECT      C32    3 C22  C31  H34
CONECT      C33    3 C19  C34  H35
CONECT      C34    3 C16  C33  H36
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 N3
CONECT      H25    1 N4
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C34
END   
HET    7T5             73
HETNAM     7T5 (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylpheny
HETNAM   2 7T5 l)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropa
HETNAM   3 7T5 noyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
FORMUL      7T5    C30 H35 F N4 O3

RESIDUE   7T6     27
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   O1   O2
CONECT      C5     4 C2   S    H3   H4
CONECT      C6     4 C7   N1   S    H5
CONECT      C7     4 C6   C8   O9   H6
CONECT      C8     3 C7   O4   O5
CONECT      CO9    4 O9   H7   H8   H9
CONECT      N1     2 C3   C6
CONECT      O1     2 C4   H10
CONECT      O2     1 C4
CONECT      O4     1 C8
CONECT      O5     2 C8   H11
CONECT      O9     2 C7   CO9
CONECT      S      2 C5   C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 CO9
CONECT      H8     1 CO9
CONECT      H9     1 CO9
CONECT      H10    1 O1
CONECT      H11    1 O5
END   
HET    7T6             27
HETNAM     7T6 (2R)-2-[(1S)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl
HETNAM   2 7T6 ]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
FORMUL      7T6    C9 H11 N O5 S

RESIDUE   7T7     50
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   C4   O1
CONECT      C8     4 N1   C9   H4   H5
CONECT      C10    4 C11  C9   H6   H7
CONECT      C13    4 C14  N2   H8   H9
CONECT      C15    3 C16  C14  H10
CONECT      C17    3 C16  C18  H11
CONECT      C20    4 C19  N2   H12  H13
CONECT      C16    3 C15  C17  H14
CONECT      C3     3 C4   C2   H15
CONECT      C18    3 C17  C19  H16
CONECT      C2     3 C3   C1   H17
CONECT      C19    3 C20  C18  C14
CONECT      C14    3 C13  C15  C19
CONECT      C1     3 C6   C2   N
CONECT      C      3 N2   N    O
CONECT      C11    4 C10  O2   H18  H19
CONECT      C12    4 C9   O2   H20  H21
CONECT      C9     4 C8   C10  C12  H22
CONECT      N2     3 C13  C20  C
CONECT      N      3 C1   C    H23
CONECT      O1     1 C7
CONECT      O      1 C
CONECT      O2     2 C11  C12
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C16
CONECT      H15    1 C3
CONECT      H16    1 C18
CONECT      H17    1 C2
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C9
CONECT      H23    1 N
END   
HET    7T7             50
HETNAM     7T7 N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-d
HETNAM   2 7T7 ihydro-2H-isoindole-2-carboxamide
FORMUL      7T7    C21 H23 N3 O3

RESIDUE   7T8     79
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  O04
CONECT      O03    1 C02
CONECT      O04    2 C02  C05
CONECT      C05    4 O04  C06  H4   H5
CONECT      C06    4 C05  C07  C11  C42
CONECT      C07    4 C06  C08  O38  H6
CONECT      C08    4 C07  C09  H7   H8
CONECT      C09    4 C08  C10  H9   H10
CONECT      C10    4 C09  C11  C15  C37
CONECT      C11    4 C06  C10  C12  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  O33  H14
CONECT      C14    4 C13  C15  O19  C32
CONECT      C15    4 C10  C14  C16  H15
CONECT      C16    4 C15  C17  O31  H16
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  O19  C20
CONECT      O19    2 C14  C18
CONECT      C20    3 C18  C21  H18
CONECT      C21    3 C20  O22  C25
CONECT      O22    2 C21  C23
CONECT      C23    3 C17  O22  O24
CONECT      O24    1 C23
CONECT      C25    3 C21  C26  C30
CONECT      C26    3 C25  N27  H20
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C25  C29  H23
CONECT      O31    2 C16  H24
CONECT      C32    4 C14  H25  H26  H27
CONECT      O33    2 C13  C34
CONECT      C34    3 O33  O35  C36
CONECT      O35    1 C34
CONECT      C36    4 C34  H28  H29  H30
CONECT      C37    4 C10  H31  H32  H33
CONECT      O38    2 C07  C39
CONECT      C39    3 O38  O40  C41
CONECT      O40    1 C39
CONECT      C41    4 C39  H34  H35  H36
CONECT      C42    4 C06  H37  H38  H39
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C20
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 O31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C41
CONECT      H35    1 C41
CONECT      H36    1 C41
CONECT      H37    1 C42
CONECT      H38    1 C42
CONECT      H39    1 C42
END   
HET    7T8             79
HETNAM     7T8  (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]
HETNAM   2 7T8 -12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-
HETNAM   3 7T8 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1
HETNAM   4 7T8 -b]pyrano[3,4-e]pyran-3,6-diyl diacetate
FORMUL      7T8    C31 H37 N1 O10

RESIDUE   7T9     42
CONECT      C12    3 C11  C13  H12
CONECT      C18    3 C19  C17  H18
CONECT      C11    3 C12  C10  H11
CONECT      C19    3 C18  C20  H19
CONECT      C14    3 C13  C15  H14
CONECT      C23    3 C17  N22  H23
CONECT      C13    3 C12  C14  C17
CONECT      C17    3 C18  C23  C13
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C14  C10  C16
CONECT      C20    3 C19  N22  F21
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C16    4 C15  C8  H161 H162
CONECT      C8     4 C9   C16  N7   H8
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C2     4 C1   C3   S4   H2
CONECT      N22    2 C23  C20
CONECT      N7     3 C8   S4   H7
CONECT      O5     1 S4
CONECT      O6     1 S4
CONECT      F21    1 C20
CONECT      S4     4 C2   N7   O5   O6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
END   
HET    7T9             42
HETNAM     7T9 N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2
HETNAM   2 7T9 -YL]-2-PROPANESULFONAMIDE
FORMUL      7T9    C17 H19 F1 N2 O2 S1

RESIDUE   7TA     55
CONECT      N1     3 C13  C12  H1
CONECT      N3     2 C17  C18
CONECT      C4     4 C5   N    H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   C9   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   N    H9   H10
CONECT      C10    3 C11  C9   H11
CONECT      C13    3 N1   O1   N2
CONECT      C15    3 C19  C16  C14
CONECT      C17    3 N3   C16  H12
CONECT      C20    3 N2   C19  H13
CONECT      C21    3 C22  C12  H14
CONECT      C22    3 C21  C9   H15
CONECT      O1     1 C13
CONECT      N2     3 C13  C20  C14
CONECT      C19    3 C15  C20  C18
CONECT      C18    3 N3   C19  H16
CONECT      C16    3 C15  C17  H17
CONECT      C14    3 C15  N2   H18
CONECT      C12    3 N1   C21  C11
CONECT      C11    3 C10  C12  H19
CONECT      C9     3 C6   C10  C22
CONECT      N      3 C4   C8   C3
CONECT      C3     3 N    O    C1
CONECT      O      1 C3
CONECT      C1     4 C3   C2   C    H20
CONECT      C2     4 C1   H21  H22  H23
CONECT      C      4 C1   H24  H25  H26
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C18
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C11
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
END   
HET    7TA             55
HETNAM     7TA N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-py
HETNAM   2 7TA rrolo[3,4-c]pyridine-2-carboxamide
FORMUL      7TA    C23 H26 N4 O2

RESIDUE   7TB     78
CONECT      C10    4 C14  N06  H1   H2
CONECT      C13    4 C09  H3   H4   H5
CONECT      C15    4 C16  C17  H6   H7
CONECT      C20    4 C17  C23  H8   H9
CONECT      C21    4 C24  C19  H10  H11
CONECT      C22    3 C26  C18  C25
CONECT      C24    4 C21  H12  H13  H14
CONECT      C26    3 C22  C30  H15
CONECT      C28    3 C29  C30  N07
CONECT      C08    4 C12  N06  H16  H17
CONECT      C09    4 C13  N06  H18  H19
CONECT      C11    4 N06  H20  H21  H22
CONECT      C12    4 C08  O02  H23  H24
CONECT      C14    4 C10  H25  H26  H27
CONECT      C16    4 C15  C19  H28  H29
CONECT      C17    4 C15  C20  H30  H31
CONECT      C18    3 C22  O02  O04
CONECT      C19    4 C21  C16  H32  H33
CONECT      C23    4 C20  O03  H34  H35
CONECT      C25    3 C22  C29  H36
CONECT      C27    3 C31  C33  O03
CONECT      C29    3 C28  C25  H37
CONECT      C30    3 C26  C28  H38
CONECT      C31    3 C27  C32  C34
CONECT      C32    3 C31  N07  O05
CONECT      C33    3 C27  C35  H39
CONECT      C34    3 C31  C36  H40
CONECT      C35    3 C33  C36  H41
CONECT      C36    3 C34  C35  H42
CONECT      N06    4 C10  C08  C09  C11
CONECT      N07    3 C28  C32  H43
CONECT      O02    2 C12  C18
CONECT      O03    2 C23  C27
CONECT      O04    1 C18
CONECT      O05    1 C32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C25
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 N07
END   
HET    7TB             78
HETNAM     7TB 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphen
HETNAM   2 7TB yl)carbonylamino]benzoate
FORMUL      7TB    C29 H43 N2 O4 1+

RESIDUE   7TC     31
CONECT      C11    4 C12  C1   C3   H1
CONECT      C12    4 C11  H2   H3   H4
CONECT      N      2 C3   C4
CONECT      C      3 O    C2   H7
CONECT      O      1 C
CONECT      C1     3 C11  C13  C4
CONECT      C13    3 C1   H8   H9
CONECT      C2     4 C    C3   C5   H10
CONECT      C3     4 C11  N    C2   H11
CONECT      C4     3 N    C1   C7
CONECT      C5     4 C2   C6   O1   H13
CONECT      C6     4 C5   H14  H15  H16
CONECT      C7     3 C4   O2   O3
CONECT      O1     2 C5   H17
CONECT      O2     2 C7   H18
CONECT      O3     1 C7
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H7     1 C
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 O1
CONECT      H18    1 O2
END   
HET    7TC             31
HETNAM     7TC (2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-
HETNAM   2 7TC oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxyl
HETNAM   3 7TC ic acid
FORMUL      7TC    C11 H15 N O4

RESIDUE   7TD     44
CONECT      C1     4 C2   C3   N2   H1
CONECT      C2     3 C1   O1   N3
CONECT      C3     4 C1   C4   C5   N1
CONECT      O1     1 C2
CONECT      O2     2 C7   C8
CONECT      O3     1 C14
CONECT      C11    3 C12  C14  C10
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C8   H3
CONECT      C14    3 O3   C11  N2
CONECT      C15    2 C16  C6
CONECT      C16    4 C15  H4   H5   H6
CONECT      C4     4 C3   H7   H8   H9
CONECT      C5     4 C3   H10  H11  H12
CONECT      N1     3 C3   H13  H14
CONECT      C6     2 C15  C7
CONECT      C7     4 O2   C6   H16  H17
CONECT      C8     3 O2   C13  C9
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C11  C9   H19
CONECT      N2     3 C1   C14  H20
CONECT      N3     3 C2   O4   H21
CONECT      O4     2 N3   H22
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 N2
CONECT      H21    1 N3
CONECT      H22    1 O4
END   
HET    7TD             44
HETNAM     7TD N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-
HETNAM   2 7TD yl]-4-[(but-2-yn-1-yl)oxy]benzamide
FORMUL      7TD    C16 H21 N3 O4

RESIDUE   7TE     36
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  C3'  O2'  H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  O4'  H5   H6
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H7
CONECT      CP     4 O3'  P    H8   H9
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H10  H11
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O1P    1 P
CONECT      O2'    2 C2'  H12
CONECT      O2P    2 P    H13
CONECT      O3'    2 C3'  CP
CONECT      O4'    2 C1'  C4'
CONECT      P      4 CP   O1P  O2P  O3P
CONECT      H1     1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C4'
CONECT      H7     1 C8
CONECT      H8     1 CP
CONECT      H9     1 CP
CONECT      H10    1 N6
CONECT      H11    1 N6
CONECT      H12    1 O2'
CONECT      H13    1 O2P
CONECT      H14    1 O3P
CONECT      O3P    2 P    H14
END   
HET    7TE             36
HETNAM     7TE (S)-({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyox
HETNAM   2 7TE olan-3-yl]oxy}methyl)phosphinic acid
FORMUL      7TE    C10 H14 N5 O6 P

RESIDUE   7TF     84
CONECT      C7     3 C6   C2   H1
CONECT      C8     2 C9   C5
CONECT      C9     2 C8   C10
CONECT      C6     3 C7   C5   H2
CONECT      C1     4 C2   N16  H3   H4
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C8   C6   C4
CONECT      C10    3 C9   C15  C11
CONECT      C13    3 C14  C16  C12
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C16    4 C13  N18  H9   H10
CONECT      C12    3 C13  C11  H11
CONECT      C11    3 C10  C12  H12
CONECT      N16    3 C1   C17  H13
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  N20  C23  H14
CONECT      N20    3 C19  C21  C33
CONECT      C21    4 N20  C22  H15  H16
CONECT      C22    4 C21  C23  N24  H17
CONECT      C23    4 C19  C22  H18  H19
CONECT      N24    3 C22  C25  H20
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  N28  C31  H21
CONECT      N28    3 C27  C29  H22
CONECT      C29    4 N28  C30  H24  H25
CONECT      C30    4 C29  C31  F32  H26
CONECT      C31    4 C27  C30  H27  H28
CONECT      F32    1 C30
CONECT      C33    3 N20  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  C37  H29
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 C35  C36  H32  H33
CONECT      N18    3 C16  C20  C32
CONECT      C20    4 N18  C24  H35  H36
CONECT      C24    4 C20  O36  H37  H38
CONECT      O36    2 C24  C28
CONECT      C28    4 O36  C32  H39  H40
CONECT      C32    4 N18  C28  H41  H42
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 N16
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 N24
CONECT      H21    1 C27
CONECT      H22    1 N28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C32
CONECT      H42    1 C32
END   
HET    7TF             84
HETNAM     7TF (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpy
HETNAM   2 7TF rrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-y
HETNAM   3 7TF lmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carb
HETNAM   4 7TF oxamide
FORMUL      7TF    C34 H40 F N5 O4

RESIDUE   7TH     38
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C19
CONECT      C05    3 C04  C16  N06
CONECT      C07    4 C08  N06  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C10  C08  H8   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C17  C05  H13
CONECT      C18    3 C17  C19  N20
CONECT      C19    3 C04  C18  H14
CONECT      N06    3 C05  C07  H15
CONECT      N20    3 C18  O21  O22
CONECT      O01    2 C02  H16
CONECT      O03    1 C02
CONECT      O21    1 N20
CONECT      O22    1 N20
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 N06
CONECT      H16    1 O01
END   
HET    7TH             38
HETNAM     7TH 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
FORMUL      7TH    C16 H16 N2 O4

RESIDUE   7TI     28
CONECT      CL     1 C2
CONECT      O3     1 S
CONECT      S      4 O3   O    N2   C
CONECT      O      1 S
CONECT      N2     3 S    H1   H2
CONECT      C      3 S    C7   C1
CONECT      C7     3 C    C6   H3
CONECT      C6     3 C7   S1   C5
CONECT      S1     4 C6   O2   N1   O1
CONECT      O2     1 S1
CONECT      N1     3 S1   H4   H5
CONECT      O1     1 S1
CONECT      C5     3 C6   N    C4
CONECT      N      3 C5   H6   H7
CONECT      C4     3 C5   C1   H8
CONECT      C1     3 C    C4   C2
CONECT      C2     3 CL   C1   C3
CONECT      C3     3 C2   CL1  CL2
CONECT      CL1    1 C3
CONECT      CL2    1 C3
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C7
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H8     1 C4
END   
HET    7TI             28
HETSYN     7TI clorsulon
HETNAM     7TI 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-di
HETNAM   2 7TI sulfonamide
FORMUL      7TI    C8 H8 Cl3 N3 O4 S2

RESIDUE   7TJ     62
CONECT      C5     4 C2  H51C H52C H53C
CONECT      C2     3 C5   C1   C3
CONECT      C1     3 C2   N2   H1
CONECT      N2     2 C1   C4
CONECT      C4     3 N2   CL   N1
CONECT      CL     1 C4
CONECT      N1     2 C4   C3
CONECT      C3     3 C2   N1   C6
CONECT      C6     3 C3   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   N3
CONECT      N3     3 C9   C12  C13
CONECT      C12    3 N3   O1   C14
CONECT      O1     1 C12
CONECT      C14    3 C12  C22  C26
CONECT      C22    3 C14  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  O2   C25
CONECT      O2     2 C24  H2
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C14  C25  O3
CONECT      O3     2 C26  H3
CONECT      C13    4 N3   C15 H131 H132
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  C21
CONECT      C21    4 C18  N4  H211 H212
CONECT      N4     3 C21  C27  H4
CONECT      C27    3 N4   O4   C28
CONECT      O4     1 C27
CONECT      C28    4 C27  F1   F2   F3
CONECT      F1     1 C28
CONECT      F2     1 C28
CONECT      F3     1 C28
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H2     1 O2
CONECT      H25    1 C25
CONECT      H3     1 O3
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H4     1 N4
END   
HET    7TJ             62
HETNAM     7TJ N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYD
HETNAM   2 7TJ ROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAM
HETNAM   3 7TJ IDE
FORMUL      7TJ    C28 H22 Cl1 F3 N4 O4

RESIDUE   7TL     52
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C10
CONECT      C06    3 C05  N07  C24
CONECT      N07    3 C06  C08  H18
CONECT      C08    3 N07  N09  C19
CONECT      N09    2 C08  C10
CONECT      C10    4 C05  N09  C11  H19
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  F18
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  CL1
CONECT      CL1    1 C16
CONECT      F18    1 C14
CONECT      C19    3 C08  N20  S23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  H7
CONECT      C22    3 C21  S23  H8
CONECT      S23    2 C19  C22
CONECT      C24    4 C06  N25  H9   H10
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H12  H13
CONECT      C27    4 C26  C28  F33  F34
CONECT      C28    4 C27  C29  H14  H15
CONECT      C29    4 N25  C28  C30  H16
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H17
CONECT      O32    1 C30
CONECT      F33    1 C27
CONECT      F34    1 C27
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 O31
CONECT      H18    1 N07
CONECT      H19    1 C10
END   
HET    7TL             52
HETNAM     7TL (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-meth
HETNAM   2 7TL oxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6
HETNAM   3 7TL -yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic 
HETNAM   4 7TL acid
FORMUL      7TL    C21 H18 Cl1 F3 N4 O4 S1

RESIDUE   7TM     90
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    4 CAA  CAW  H4   H5
CONECT      CAW    4 CAV  CAX  H6   H7
CONECT      CAX    4 CAW  CAY  H8   H9
CONECT      CAY    4 CAX  CAZ  H10  H11
CONECT      CAZ    4 CAY  NBF  H12  H13
CONECT      NBF    3 CAZ  CBI  H14
CONECT      CBI    3 NBF  OAE  OBH
CONECT      OAE    1 CBI
CONECT      OBH    2 CBI  CBM
CONECT      CBM    3 OBH  CAM  CAL
CONECT      CAM    3 CBM  CAK  H15
CONECT      CAK    3 CAM  CBK  H16
CONECT      CAL    3 CBM  CAJ  H17
CONECT      CAJ    3 CAL  CBK  H18
CONECT      CBK    3 CAK  CAJ  CBA
CONECT      CBA    4 CBK  CBR  H19  H20
CONECT      CBR    4 CBA  CBD  NBT  H21
CONECT      CBD    4 CBR  NBS  H22  H23
CONECT      NBS    3 CBD  CBC  CBQ
CONECT      CBC    4 NBS  CBP  H24  H25
CONECT      CBP    3 CBC  CAS  NBU
CONECT      CAS    3 CBP  NBE  H26
CONECT      NBE    2 CAS  CAT
CONECT      CAT    3 NBE  NBU  H27
CONECT      NBU    3 CBP  CAT  CAC
CONECT      CAC    4 NBU  H28  H29  H30
CONECT      CBQ    3 NBS  CAR  CBN
CONECT      CAR    3 CBQ  CAI  H31
CONECT      CAI    3 CAR  CBJ  H32
CONECT      CBJ    3 CAI  CAH  CAU
CONECT      CAH    2 CBJ  NAD
CONECT      NAD    1 CAH
CONECT      CAU    3 CBJ  CBN  H33
CONECT      CBN    3 CBQ  CAU  CBB
CONECT      CBB    4 CBN  NBT  H34  H35
CONECT      NBT    3 CBR  CBB  SBV
CONECT      SBV    4 NBT  OAF  OAG  CBO
CONECT      OAF    1 SBV
CONECT      OAG    1 SBV
CONECT      CBO    3 SBV  CAP  CAQ
CONECT      CAP    3 CBO  CAN  H36
CONECT      CAN    3 CAP  CBL  H37
CONECT      CBL    3 CAN  OBG  CAO
CONECT      OBG    2 CBL  CAB
CONECT      CAB    4 OBG  H38  H39  H40
CONECT      CAO    3 CBL  CAQ  H41
CONECT      CAQ    3 CBO  CAO  H42
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAY
CONECT      H11    1 CAY
CONECT      H12    1 CAZ
CONECT      H13    1 CAZ
CONECT      H14    1 NBF
CONECT      H15    1 CAM
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAJ
CONECT      H19    1 CBA
CONECT      H20    1 CBA
CONECT      H21    1 CBR
CONECT      H22    1 CBD
CONECT      H23    1 CBD
CONECT      H24    1 CBC
CONECT      H25    1 CBC
CONECT      H26    1 CAS
CONECT      H27    1 CAT
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 CAC
CONECT      H31    1 CAR
CONECT      H32    1 CAI
CONECT      H33    1 CAU
CONECT      H34    1 CBB
CONECT      H35    1 CBB
CONECT      H36    1 CAP
CONECT      H37    1 CAN
CONECT      H38    1 CAB
CONECT      H39    1 CAB
CONECT      H40    1 CAB
CONECT      H41    1 CAO
CONECT      H42    1 CAQ
END   
HET    7TM             90
HETNAM     7TM 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TM thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TM -benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
FORMUL      7TM    C36 H42 N6 O5 S1

RESIDUE   7TO     74
CONECT      CAA    4 OBD  H1   H2   H3
CONECT      OBD    2 CAA  CBH
CONECT      CBH    3 OBD  CAR  CAQ
CONECT      CAR    3 CBH  CAT  H4
CONECT      CAT    3 CAR  CBK  H5
CONECT      CAQ    3 CBH  CAS  H6
CONECT      CAS    3 CAQ  CBK  H7
CONECT      CBK    3 CAT  CAS  SBT
CONECT      SBT    4 CBK  OAF  OAG  NBP
CONECT      OAF    1 SBT
CONECT      OAG    1 SBT
CONECT      NBP    3 SBT  CAZ  CBN
CONECT      CAZ    4 NBP  CBJ  H8   H9
CONECT      CBJ    3 CAZ  CAX  CBM
CONECT      CAX    3 CBJ  CBF  H10
CONECT      CBF    3 CAX  CAK  CAL
CONECT      CAK    2 CBF  NAC
CONECT      NAC    1 CAK
CONECT      CAL    3 CBF  CAU  H11
CONECT      CAU    3 CAL  CBM  H12
CONECT      CBM    3 CBJ  CAU  NBO
CONECT      NBO    3 CBM  CBA  CBB
CONECT      CBA    4 NBO  CBL  H13  H14
CONECT      CBL    3 CBA  CAV  NBQ
CONECT      CAV    3 CBL  NBC  H15
CONECT      NBC    2 CAV  CAW
CONECT      CAW    3 NBC  NBQ  H16
CONECT      NBQ    3 CBL  CAW  CAB
CONECT      CAB    4 NBQ  H17  H18  H19
CONECT      CBB    4 NBO  CBN  H20  H21
CONECT      CBN    4 NBP  CBB  CAY  H22
CONECT      CAY    4 CBN  CBG  H23  H24
CONECT      CBG    3 CAY  CAN  CAM
CONECT      CAN    3 CBG  CAP  H25
CONECT      CAP    3 CAN  CBI  H26
CONECT      CAM    3 CBG  CAO  H27
CONECT      CAO    3 CAM  CBI  H28
CONECT      CBI    3 CAP  CAO  OBE
CONECT      OBE    2 CBI  SBS
CONECT      SBS    4 OBE  OAD  OAE  CBR
CONECT      OAD    1 SBS
CONECT      OAE    1 SBS
CONECT      CBR    4 SBS  FAI  FAJ  FAH
CONECT      FAI    1 CBR
CONECT      FAJ    1 CBR
CONECT      FAH    1 CBR
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAR
CONECT      H5     1 CAT
CONECT      H6     1 CAQ
CONECT      H7     1 CAS
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 CAX
CONECT      H11    1 CAL
CONECT      H12    1 CAU
CONECT      H13    1 CBA
CONECT      H14    1 CBA
CONECT      H15    1 CAV
CONECT      H16    1 CAW
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CBB
CONECT      H21    1 CBB
CONECT      H22    1 CBN
CONECT      H23    1 CAY
CONECT      H24    1 CAY
CONECT      H25    1 CAN
CONECT      H26    1 CAP
CONECT      H27    1 CAM
CONECT      H28    1 CAO
END   
HET    7TO             74
HETNAM     7TO 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TO thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TO -benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfo
HETNAM   4 7TO nate
FORMUL      7TO    C30 H28 F3 N5 O6 S2

RESIDUE   7TP     76
CONECT      CAA    4 OBB  H1   H2   H3
CONECT      OBB    2 CAA  CBG
CONECT      CBG    3 OBB  CAN  CAM
CONECT      CAN    3 CBG  CAQ  H4
CONECT      CAQ    3 CAN  CBJ  H5
CONECT      CAM    3 CBG  CAP  H6
CONECT      CAP    3 CAM  CBJ  H7
CONECT      CBJ    3 CAQ  CAP  SBR
CONECT      SBR    4 CBJ  OAD  OAE  NBP
CONECT      OAD    1 SBR
CONECT      OAE    1 SBR
CONECT      NBP    3 SBR  CAX  CBN
CONECT      CAX    4 NBP  CBI  H8   H9
CONECT      CBI    3 CAX  CAV  CBM
CONECT      CAV    3 CBI  CBH  H10
CONECT      CBH    3 CAV  CBL  CAO
CONECT      CBL    3 CBH  OBC  CAR
CONECT      OBC    2 CBL  CBF
CONECT      CAR    3 CBL  CAL  H11
CONECT      CAL    3 CAR  CBF  H12
CONECT      CBF    3 OBC  CAL  CAG
CONECT      CAG    3 CBF  OAC  H13
CONECT      OAC    1 CAG
CONECT      CAO    3 CBH  CAS  H16
CONECT      CAS    3 CAO  CBM  H17
CONECT      CBM    3 CBI  CAS  NBO
CONECT      NBO    3 CBM  CAY  CAZ
CONECT      CAY    4 NBO  CBK  H18  H19
CONECT      CBK    3 CAY  CAT  NBQ
CONECT      CAT    3 CBK  NBA  H20
CONECT      NBA    2 CAT  CAU
CONECT      CAU    3 NBA  NBQ  H21
CONECT      NBQ    3 CBK  CAU  CAB
CONECT      CAB    4 NBQ  H22  H23  H24
CONECT      CAZ    4 NBO  CBN  H25  H26
CONECT      CBN    4 NBP  CAZ  CAW  H27
CONECT      CAW    4 CBN  CBE  H28  H29
CONECT      CBE    3 CAW  CAJ  CAK
CONECT      CAJ    3 CBE  CAH  H30
CONECT      CAH    3 CAJ  CBD  H31
CONECT      CBD    3 CAH  OAF  CAI
CONECT      OAF    2 CBD  H32
CONECT      CAI    3 CBD  CAK  H33
CONECT      CAK    3 CBE  CAI  H34
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAQ
CONECT      H6     1 CAM
CONECT      H7     1 CAP
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAV
CONECT      H11    1 CAR
CONECT      H12    1 CAL
CONECT      H13    1 CAG
CONECT      H16    1 CAO
CONECT      H17    1 CAS
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAZ
CONECT      H26    1 CAZ
CONECT      H27    1 CBN
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAJ
CONECT      H31    1 CAH
CONECT      H32    1 OAF
CONECT      H33    1 CAI
CONECT      H34    1 CAK
END   
HET    7TP             76
HETNAM     7TP 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfony
HETNAM   2 7TP l]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrah
HETNAM   3 7TP ydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
FORMUL      7TP    C33 H32 N4 O6 S1

RESIDUE   7TQ     85
CONECT      CAA    4 OBG  H1   H2   H3
CONECT      OBG    2 CAA  CBM
CONECT      CBM    3 OBG  CAS  CAR
CONECT      CAS    3 CBM  CAU  H4
CONECT      CAU    3 CAS  CBP  H5
CONECT      CAR    3 CBM  CAT  H6
CONECT      CAT    3 CAR  CBP  H7
CONECT      CBP    3 CAU  CAT  SBW
CONECT      SBW    4 CBP  OAE  OAF  NBU
CONECT      OAE    1 SBW
CONECT      OAF    1 SBW
CONECT      NBU    3 SBW  CBB  CBS
CONECT      CBB    4 NBU  CBO  H8   H9
CONECT      CBO    3 CBB  CAY  CBR
CONECT      CAY    3 CBO  CBJ  H10
CONECT      CBJ    3 CAY  CAG  CAM
CONECT      CAG    2 CBJ  NAC
CONECT      NAC    1 CAG
CONECT      CAM    3 CBJ  CAV  H11
CONECT      CAV    3 CAM  CBR  H12
CONECT      CBR    3 CBO  CAV  NBT
CONECT      NBT    3 CBR  CBC  CBD
CONECT      CBC    4 NBT  CBQ  H13  H14
CONECT      CBQ    3 CBC  CAW  NBV
CONECT      CAW    3 CBQ  NBE  H15
CONECT      NBE    2 CAW  CAX
CONECT      CAX    3 NBE  NBV  H16
CONECT      NBV    3 CBQ  CAX  CAB
CONECT      CAB    4 NBV  H17  H18  H19
CONECT      CBD    4 NBT  CBS  H20  H21
CONECT      CBS    4 NBU  CBD  CBA  H22
CONECT      CBA    4 CBS  CBL  H23  H24
CONECT      CBL    3 CBA  CAO  CAN
CONECT      CAO    3 CBL  CAQ  H25
CONECT      CAQ    3 CAO  CBN  H26
CONECT      CAN    3 CBL  CAP  H27
CONECT      CAP    3 CAN  CBN  H28
CONECT      CBN    3 CAQ  CAP  OBH
CONECT      OBH    2 CBN  CBI
CONECT      CBI    3 OBH  OAD  NBF
CONECT      OAD    1 CBI
CONECT      NBF    3 CBI  CAZ  H29
CONECT      CAZ    4 NBF  CBK  H30  H31
CONECT      CBK    3 CAZ  CAK  CAL
CONECT      CAK    3 CBK  CAI  H32
CONECT      CAI    3 CAK  CAH  H33
CONECT      CAH    3 CAI  CAJ  H34
CONECT      CAJ    3 CAH  CAL  H35
CONECT      CAL    3 CBK  CAJ  H36
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAS
CONECT      H5     1 CAU
CONECT      H6     1 CAR
CONECT      H7     1 CAT
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CAY
CONECT      H11    1 CAM
CONECT      H12    1 CAV
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBS
CONECT      H23    1 CBA
CONECT      H24    1 CBA
CONECT      H25    1 CAO
CONECT      H26    1 CAQ
CONECT      H27    1 CAN
CONECT      H28    1 CAP
CONECT      H29    1 NBF
CONECT      H30    1 CAZ
CONECT      H31    1 CAZ
CONECT      H32    1 CAK
CONECT      H33    1 CAI
CONECT      H34    1 CAH
CONECT      H35    1 CAJ
CONECT      H36    1 CAL
END   
HET    7TQ             85
HETNAM     7TQ 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TQ thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TQ -benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
FORMUL      7TQ    C37 H36 N6 O5 S1

RESIDUE   7TR     84
CONECT      CAA    4 CAW  H1   H2   H3
CONECT      CAW    4 CAA  NBP  H4   H5
CONECT      NBP    3 CAW  CAX  CBF
CONECT      CAX    4 NBP  CAB  H6   H7
CONECT      CAB    4 CAX  H8   H9   H10
CONECT      CBF    3 NBP  OAF  OBE
CONECT      OAF    1 CBF
CONECT      OBE    2 CBF  CBJ
CONECT      CBJ    3 OBE  CAN  CAM
CONECT      CAN    3 CBJ  CAL  H11
CONECT      CAL    3 CAN  CBH  H12
CONECT      CAM    3 CBJ  CAK  H13
CONECT      CAK    3 CAM  CBH  H14
CONECT      CBH    3 CAL  CAK  CAY
CONECT      CAY    4 CBH  CBO  H15  H16
CONECT      CBO    4 CAY  CBB  NBR  H17
CONECT      CBB    4 CBO  NBQ  H18  H19
CONECT      NBQ    3 CBB  CBA  CBN
CONECT      CBA    4 NBQ  CBM  H20  H21
CONECT      CBM    3 CBA  CAT  NBS
CONECT      CAT    3 CBM  NBC  H22
CONECT      NBC    2 CAT  CAU
CONECT      CAU    3 NBC  NBS  H23
CONECT      NBS    3 CBM  CAU  CAD
CONECT      CAD    4 NBS  H24  H25  H26
CONECT      CBN    3 NBQ  CAS  CBK
CONECT      CAS    3 CBN  CAJ  H27
CONECT      CAJ    3 CAS  CBG  H28
CONECT      CBG    3 CAJ  CAI  CAV
CONECT      CAI    2 CBG  NAE
CONECT      NAE    1 CAI
CONECT      CAV    3 CBG  CBK  H29
CONECT      CBK    3 CBN  CAV  CAZ
CONECT      CAZ    4 CBK  NBR  H30  H31
CONECT      NBR    3 CBO  CAZ  SBT
CONECT      SBT    4 NBR  OAG  OAH  CBL
CONECT      OAG    1 SBT
CONECT      OAH    1 SBT
CONECT      CBL    3 SBT  CAQ  CAR
CONECT      CAQ    3 CBL  CAO  H32
CONECT      CAO    3 CAQ  CBI  H33
CONECT      CBI    3 CAO  OBD  CAP
CONECT      OBD    2 CBI  CAC
CONECT      CAC    4 OBD  H34  H35  H36
CONECT      CAP    3 CBI  CAR  H37
CONECT      CAR    3 CBL  CAP  H38
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAK
CONECT      H15    1 CAY
CONECT      H16    1 CAY
CONECT      H17    1 CBO
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 CBA
CONECT      H21    1 CBA
CONECT      H22    1 CAT
CONECT      H23    1 CAU
CONECT      H24    1 CAD
CONECT      H25    1 CAD
CONECT      H26    1 CAD
CONECT      H27    1 CAS
CONECT      H28    1 CAJ
CONECT      H29    1 CAV
CONECT      H30    1 CAZ
CONECT      H31    1 CAZ
CONECT      H32    1 CAQ
CONECT      H33    1 CAO
CONECT      H34    1 CAC
CONECT      H35    1 CAC
CONECT      H36    1 CAC
CONECT      H37    1 CAP
CONECT      H38    1 CAR
END   
HET    7TR             84
HETNAM     7TR 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TR thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TR -benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
FORMUL      7TR    C34 H38 N6 O5 S1

RESIDUE   7TS     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H1   H2   H3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H4
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N    H5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H7
CONECT      C5A    4 C5   O4P  H8   H9
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    2 P    H10
CONECT      O2P    1 P
CONECT      O3P    2 P    H11
CONECT      N      3 C4A  CA   H12
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   H13
CONECT      OG     2 ND   CB
CONECT      CB     3 CA   OG   H14
CONECT      H1     1 C2A
CONECT      H2     1 C2A
CONECT      H3     1 C2A
CONECT      H4     1 O3
CONECT      H5     1 C4A
CONECT      H6     1 C4A
CONECT      H7     1 C6
CONECT      H8     1 C5A
CONECT      H9     1 C5A
xxCONECT      H10    1 O1P
xxCONECT      H11    1 O3P
CONECT      H12    1 N
CONECT      H13    1 ND
CONECT      H14    1 CB
END   
HET    7TS             36
HETNAM     7TS (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4
HETNAM   2 7TS -yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phospha
HETNAM   3 7TS te
FORMUL      7TS    C11 H14 N3 O7 P1

RESIDUE   7TU     76
CONECT      C1     4 C2   N8   H1   H2
CONECT      C10    3 N11  N8   H3
CONECT      C11    3 C14  C8   H5
CONECT      C12    4 C13  C33  N11  H6
CONECT      C13    4 C12  C27  N8   H7
CONECT      C14    3 C11  C17  H8
CONECT      C15    4 C16  C21  N14  H9
CONECT      C16    4 C15  C8   N17  H10
CONECT      C17    3 C14  C19  H11
CONECT      C18    3 N14  N17  H12
CONECT      C19    3 C17  C20  H14
CONECT      C2     3 C1   C3   C7
CONECT      C20    3 C19  C8   H15
CONECT      C21    3 C15  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  H20
CONECT      C27    3 C13  C28  C32
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C3     3 C2   C4   H23
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C30  C32  H25
CONECT      C32    3 C27  C31  H26
CONECT      C33    3 C12  C34  C38
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C34  C36  H28
CONECT      C36    3 C35  C37  H29
CONECT      C37    3 C36  C38  H30
CONECT      C38    3 C33  C37  H31
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H32
CONECT      C6     3 C5   C7   H33
CONECT      C7     3 C2   C6   H34
CONECT      C8     3 C11  C16  C20
CONECT      C9     4 C4   N14  H35  H36
CONECT      N11    2 C10  C12
CONECT      N14    3 C15  C18  C9
CONECT      N17    2 C16  C18
CONECT      N8     3 C1   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C3
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C9
CONECT      H36    1 C9
END   
HET    7TU             76
HETNAM     7TU (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenyl-4,5-dihydroimidazo
HETNAM   2 7TU l-1-yl]methyl]phenyl]methyl]-4,5-diphenyl-4,5-dihydroim
HETNAM   3 7TU idazole
FORMUL      7TU    C38 H34 N4

RESIDUE   7TV     68
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H4   H5
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C28  N    C25  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C16  C19  H20
CONECT      C21    3 C22  O4   C19
CONECT      C22    3 C21  C23  H21
CONECT      C24    3 O4   C23  H23
CONECT      C26    4 C25  C27  H26  H27
CONECT      C28    4 C13  C27  H31  H30
CONECT      N      3 C6   C13  C14
CONECT      C      3 C5   O    C1
CONECT      O      2 C7   C
CONECT      C1     3 C    C2   H
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C12  H32
CONECT      C3     3 C4   C2   H2
CONECT      O3     1 C14
CONECT      O4     2 C21  C24
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 O1   O2   C11
CONECT      C14    3 C15  N    O3
CONECT      C16    3 C15  C20  H17
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C23    3 C22  C24  H22
CONECT      C25    4 C13  C26  H24  H25
CONECT      C27    4 C26  C28  H28  H29
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H23    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H31    1 C28
CONECT      H30    1 C28
CONECT      H      1 C1
CONECT      H1     1 C2
CONECT      H32    1 O2
CONECT      H2     1 C3
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H17    1 C16
CONECT      H19    1 C18
CONECT      H22    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C27
END   
HET    7TV             68
HETNAM     7TV 6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]ami
HETNAM   2 7TV no}methyl)phenoxy]hexanoic acid
FORMUL      7TV    C29 H33 N1 O5

RESIDUE   7TW     39
CONECT      C13    3 C17  C12  C14
CONECT      C17    3 C13  C16  C18
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C16  H2
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  N22
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C04  C08  N10
CONECT      C11    4 C12  N10  H6   H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C14    3 C13  N15  H10
CONECT      C16    3 C17  C21  N15
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C20  C18  H12
CONECT      N10    3 C09  C11  H13
CONECT      N15    3 C14  C16  H14
CONECT      N22    3 C06  O23  O24
CONECT      O01    1 C02
CONECT      O03    2 C02  H15
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 N10
CONECT      H14    1 N15
CONECT      H15    1 O03
END   
HET    7TW             39
HETNAM     7TW 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
FORMUL      7TW    C17 H15 N3 O4

RESIDUE   7TX     62
CONECT      OAE    1 CBA
CONECT      CBA    3 OAE  NAU  NBG
CONECT      NAU    3 CBA  CAZ  H1
CONECT      CAZ    3 NAU  OAD  CBB
CONECT      OAD    1 CAZ
CONECT      CBB    3 CAZ  CAK  CBC
CONECT      CAK    3 CBB  CAG  H2
CONECT      CAG    3 CAK  CAH  H3
CONECT      CAH    3 CAG  CAL  H4
CONECT      CAL    3 CAH  CBC  H5
CONECT      CBC    3 CBB  CAL  NBG
CONECT      NBG    3 CBA  CBC  CAR
CONECT      CAR    4 NBG  CAW  H6   H7
CONECT      CAW    3 CAR  CAM  CAI
CONECT      CAM    3 CAW  CAY  H8
CONECT      CAI    3 CAW  CAJ  H9
CONECT      CAJ    3 CAI  CAX  H10
CONECT      CAX    3 CAJ  FAF  CAY
CONECT      FAF    1 CAX
CONECT      CAY    3 CAM  CAX  CAV
CONECT      CAV    3 CAY  OAC  NAT
CONECT      OAC    1 CAV
CONECT      NAT    3 CAV  CBE  H11
CONECT      CBE    4 NAT  CAS  CAO  H12
CONECT      CAS    4 CBE  NBF  H13  H14
CONECT      CAO    4 CBE  CAQ  H15  H16
CONECT      CAQ    4 CAO  NBF  H17  H18
CONECT      NBF    3 CAS  CAQ  CAP
CONECT      CAP    4 NBF  CAN  H20  H21
CONECT      CAN    4 CAP  CBD  H22  H23
CONECT      CBD    4 CAN  CAB  CAA  H24
CONECT      CAB    4 CBD  H25  H26  H27
CONECT      CAA    4 CBD  H28  H29  H30
CONECT      H1     1 NAU
CONECT      H2     1 CAK
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAL
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 NAT
CONECT      H12    1 CBE
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CBD
CONECT      H25    1 CAB
CONECT      H26    1 CAB
CONECT      H27    1 CAB
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
END   
HET    7TX             62
HETNAM     7TX 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-flu
HETNAM   2 7TX oranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzami
HETNAM   3 7TX de
FORMUL      7TX    C25 H29 F1 N4 O3

RESIDUE   7TY     68
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C28  N    C25  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C19  C16  H20
CONECT      C21    3 C22  C19  C23
CONECT      C22    3 C21  C24  H21
CONECT      C24    3 C22  O4   H23
CONECT      C26    4 C27  C25  H26  H27
CONECT      C28    4 C13  C27  H30  H31
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C23    3 C21  O4   H22
CONECT      O4     2 C24  C23
CONECT      C16    3 C15  C20  H17
CONECT      N      3 C6   C13  C14
CONECT      C27    4 C26  C28  H28  H29
CONECT      C25    4 C13  C26  H25  H24
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H32
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H23    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H19    1 C18
CONECT      H22    1 C23
CONECT      H17    1 C16
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C25
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H32    1 O2
END   
HET    7TY             68
HETNAM     7TY 6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]ami
HETNAM   2 7TY no}methyl)phenoxy]hexanoic acid
FORMUL      7TY    C29 H33 N1 O5

RESIDUE   7U0     96
CONECT      C2     3 N3   C1   C7
CONECT      C4     3 C5   C11  N3
CONECT      C5     3 C4   C6   H54
CONECT      C6     3 C5   C1   O49
CONECT      C47    4 C46  C48  H87  H88
CONECT      C46    4 C47  C45  H85  H86
CONECT      C45    4 C46  N40  H84  H83
CONECT      N40    3 C45  C48  C39
CONECT      C48    4 C47  N40  H90  H89
CONECT      C39    4 N40  C38  H73  H74
CONECT      C38    4 C39  O37  H72  H71
CONECT      O37    2 C38  C27
CONECT      C27    3 O37  C26  C28
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C29  N24
CONECT      C29    3 C25  C30  H63
CONECT      C30    3 C29  C31  H64
CONECT      C31    3 C30  C32  H65
CONECT      C32    3 C26  C31  H66
CONECT      N24    2 C25  C14
CONECT      C14    3 N24  C28  N13
CONECT      C28    3 C27  C14  H62
CONECT      N13    3 C14  C11  H56
CONECT      C11    3 C4   N13  O12
CONECT      O12    1 C11
CONECT      N3     2 C2   C4
CONECT      C1     3 C2   C6   H53
CONECT      O49    2 C6   C50
CONECT      C50    4 O49  C51  H92  H91
CONECT      C51    4 C50  N52  H94  H93
CONECT      N52    3 C51  H97  H95
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H55
CONECT      C10    3 N9   C15  N19
CONECT      C15    3 C10  C16  H57
CONECT      C16    3 C15  C17  O33
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  N19  C23
CONECT      N19    2 C10  C18
CONECT      C23    3 C18  C22  H61
CONECT      C22    3 C23  C21  H60
CONECT      C21    3 C22  C20  H59
CONECT      C20    3 C17  C21  H58
CONECT      O33    2 C16  C34
CONECT      C34    4 O33  C35  H68  H67
CONECT      C35    4 C34  N36  H70  H69
CONECT      N36    3 C35  C41  C44
CONECT      C41    4 N36  C42  H76  H75
CONECT      C42    4 C41  C43  H78  H77
CONECT      C43    4 C42  C44  H79  H80
CONECT      C44    4 N36  C43  H82  H81
CONECT      H54    1 C5
CONECT      H87    1 C47
CONECT      H88    1 C47
CONECT      H85    1 C46
CONECT      H86    1 C46
CONECT      H84    1 C45
CONECT      H83    1 C45
CONECT      H90    1 C48
CONECT      H89    1 C48
CONECT      H73    1 C39
CONECT      H74    1 C39
CONECT      H72    1 C38
CONECT      H71    1 C38
CONECT      H63    1 C29
CONECT      H64    1 C30
CONECT      H65    1 C31
CONECT      H66    1 C32
CONECT      H62    1 C28
CONECT      H56    1 N13
CONECT      H53    1 C1
CONECT      H92    1 C50
CONECT      H91    1 C50
CONECT      H94    1 C51
CONECT      H93    1 C51
CONECT      H97    1 N52
CONECT      H95    1 N52
CONECT      H55    1 N9
CONECT      H57    1 C15
CONECT      H61    1 C23
CONECT      H60    1 C22
CONECT      H59    1 C21
CONECT      H58    1 C20
CONECT      H68    1 C34
CONECT      H67    1 C34
CONECT      H70    1 C35
CONECT      H69    1 C35
CONECT      H76    1 C41
CONECT      H75    1 C41
CONECT      H78    1 C42
CONECT      H77    1 C42
CONECT      H79    1 C43
CONECT      H80    1 C43
CONECT      H82    1 C44
CONECT      H81    1 C44
END   
HET    7U0             96
HETNAM     7U0 4-(2-azanylethoxy)-N2,N6-bis[4-(2-pyrrolidin-1-ylethoxy
HETNAM   2 7U0 )quinolin-2-yl]pyridine-2,6-dicarboxamide
FORMUL      7U0    C39 H44 N8 O5

RESIDUE   7U1     65
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C15  N    C14  H16
CONECT      C15    4 C13  C14  H20  H19
CONECT      C17    3 C16  C19  C18
CONECT      C20    3 C21  C19  H23
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C18  H24
CONECT      C24    3 C28  C23  H25
CONECT      C26    3 C25  C27  H27
CONECT      C28    3 C24  C27  H29
CONECT      O3     1 C16
CONECT      C16    3 C17  O3   N
CONECT      C19    3 C17  C20  H22
CONECT      C23    3 C21  C24  C25
CONECT      C25    3 C26  C23  H26
CONECT      C27    3 C26  C28  H28
CONECT      C18    3 C17  C22  H21
CONECT      N      3 C6   C13  C16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H30
CONECT      O2     1 C12
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H20    1 C15
CONECT      H19    1 C15
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H29    1 C28
CONECT      H22    1 C19
CONECT      H26    1 C25
CONECT      H28    1 C27
CONECT      H21    1 C18
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H30    1 O1
END   
HET    7U1             65
HETNAM     7U1 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]m
HETNAM   2 7U1 ethyl}phenoxy)hexanoic acid
FORMUL      7U1    C29 H31 N1 O4

RESIDUE   7U2     55
CONECT      C4     3 C5   N3   CAA
CONECT      C5     3 C4   C6   CAN
CONECT      C6     3 C5   N1   CAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAI
CONECT      CAA    4 C4   CAP  CAQ  CBB
CONECT      CAE    4 C6   H1   H2   H3
CONECT      CAJ    4 CAK  NAI  H4   H5
CONECT      CAK    4 CAJ  CAL  CAM  H6
CONECT      CAL    4 CAK  CAM  H7   H8
CONECT      CAM    4 CAK  CAL  H9   H10
CONECT      CAN    4 C5   OAO  H11  H12
CONECT      CAP    4 CAA  OAO  H13  H14
CONECT      CAQ    4 CAA  NAR  H15  H16
CONECT      CAS    4 CAT  NAR  H17  H18
CONECT      CAT    3 CAS  CAU  CAZ
CONECT      CAU    3 CAT  CAW  FAV
CONECT      CAW    3 CAU  CAX  H19
CONECT      CAX    3 CAW  CAY  H20
CONECT      CAY    3 CAX  CAZ  H21
CONECT      CAZ    3 CAT  CAY  H22
CONECT      CBA    4 CBB  NAR  H23  H24
CONECT      CBB    4 CAA  CBA  H25  H26
CONECT      FAV    1 CAU
CONECT      NAI    3 C2   CAJ  H27
CONECT      NAR    3 CAQ  CAS  CBA
CONECT      OAO    2 CAN  CAP
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 CAW
CONECT      H20    1 CAX
CONECT      H21    1 CAY
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 CBA
CONECT      H25    1 CBB
CONECT      H26    1 CBB
CONECT      H27    1 NAI
END   
HET    7U2             55
HETNAM     7U2 (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]
HETNAM   2 7U2 -4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrr
HETNAM   3 7U2 olidin]-2-amine
FORMUL      7U2    C22 H27 F1 N4 O1

RESIDUE   7U3     33
CONECT      CAG    4 CAF  CAS  H1   H2
CONECT      CAF    4 CAG  NAK  H3   H4
CONECT      NAK    3 CAF  CAH  H5
CONECT      CAH    4 NAK  CAS  H7   H8
CONECT      CAS    4 CAG  CAH  CAI  H9
CONECT      CAI    4 CAS  OAM  H10  H11
CONECT      OAM    2 CAI  CAO
CONECT      CAO    3 OAM  NAJ  CAQ
CONECT      NAJ    2 CAO  NAL
CONECT      NAL    3 NAJ  CAP  H12
CONECT      CAP    3 NAL  OAA  CAR
CONECT      OAA    1 CAP
CONECT      CAR    3 CAP  CAQ  CAE
CONECT      CAQ    3 CAO  CAR  CAD
CONECT      CAD    3 CAQ  CAC  H13
CONECT      CAC    3 CAD  CAN  H14
CONECT      CAN    3 CAC  FAB  CAE
CONECT      FAB    1 CAN
CONECT      CAE    3 CAR  CAN  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 NAK
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAS
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 NAL
CONECT      H13    1 CAD
CONECT      H14    1 CAC
CONECT      H15    1 CAE
END   
HET    7U3             33
HETNAM     7U3 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthal
HETNAM   2 7U3 azin-1-one
FORMUL      7U3    C13 H14 F1 N3 O2

RESIDUE   7U4     64
CONECT      N1     2 C26  C25
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H4   H5
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C15  N    C14  H16
CONECT      C15    4 C13  C14  H19  H20
CONECT      C17    3 C16  C18  C19
CONECT      C20    3 C21  C19  H23
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C18  H24
CONECT      C24    3 C23  C27  H25
CONECT      C26    3 N1   C27  H27
CONECT      N      3 C6   C13  C16
CONECT      C      3 C5   O    C1
CONECT      O      2 C7   C
CONECT      C1     3 C    C2   H
CONECT      O1     2 C12  H29
CONECT      C2     3 C1   C3   H1
CONECT      O2     1 C12
CONECT      C3     3 C4   C2   H2
CONECT      O3     1 C16
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 O1   O2   C11
CONECT      C14    4 C13  C15  H17  H18
CONECT      C16    3 C17  N    O3
CONECT      C18    3 C17  C22  H21
CONECT      C19    3 C17  C20  H22
CONECT      C23    3 C21  C24  C25
CONECT      C25    3 N1   C23  H26
CONECT      C27    3 C24  C26  H28
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H      1 C1
CONECT      H29    1 O1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H26    1 C25
CONECT      H28    1 C27
END   
HET    7U4             64
HETNAM     7U4 6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]a
HETNAM   2 7U4 mino}methyl)phenoxy]hexanoic acid
FORMUL      7U4    C28 H30 N2 O4

RESIDUE   7U6     35
CONECT      CAI    4 CAG  NAT  H1   H2
CONECT      CAG    4 CAI  NAL  H3   H4
CONECT      NAL    3 CAG  CAH  H5
CONECT      CAH    4 NAL  CAJ  H7   H8
CONECT      CAJ    4 CAH  NAT  H9   H10
CONECT      NAT    3 CAI  CAJ  CAO
CONECT      CAO    3 NAT  OAC  CAQ
CONECT      OAC    1 CAO
CONECT      CAQ    3 CAO  NAM  NAK
CONECT      NAM    3 CAQ  CAR  H11
CONECT      NAK    2 CAQ  CAS
CONECT      CAS    3 NAK  CAR  CAP
CONECT      CAR    3 NAM  CAS  CAF
CONECT      CAF    3 CAR  CAD  H13
CONECT      CAD    3 CAF  CAE  H14
CONECT      CAE    3 CAD  CAP  H15
CONECT      CAP    3 CAS  CAE  CAN
CONECT      CAN    3 CAP  OAB  NAA
CONECT      OAB    1 CAN
CONECT      NAA    3 CAN  H16  H17
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 NAL
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 NAM
CONECT      H13    1 CAF
CONECT      H14    1 CAD
CONECT      H15    1 CAE
CONECT      H16    1 NAA
CONECT      H17    1 NAA
END   
HET    7U6             35
HETNAM     7U6 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide
FORMUL      7U6    C13 H15 N5 O2

RESIDUE   7U7     62
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H4   H5
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C22  N    C23  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C16  C19  H20
CONECT      C21    3 C24  O4   C19
CONECT      C22    4 C13  C23  H21  H22
CONECT      C24    3 C21  C25  H25
CONECT      C26    3 O4   C25  H27
CONECT      N      3 C6   C13  C14
CONECT      C      3 C5   O    C1
CONECT      O      2 C7   C
CONECT      C1     3 C    C2   H
CONECT      O1     2 C12  H28
CONECT      C2     3 C1   C3   H1
CONECT      O2     1 C12
CONECT      C3     3 C4   C2   H2
CONECT      O3     1 C14
CONECT      O4     2 C21  C26
CONECT      C9     4 C8   C10  H10  H11
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    3 O1   O2   C11
CONECT      C14    3 C15  N    O3
CONECT      C16    3 C15  C20  H17
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C23    4 C13  C22  H23  H24
CONECT      C25    3 C24  C26  H26
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H      1 C1
CONECT      H28    1 O1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H17    1 C16
CONECT      H19    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H26    1 C25
END   
HET    7U7             62
HETNAM     7U7 6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]ami
HETNAM   2 7U7 no}methyl)phenoxy]hexanoic acid
FORMUL      7U7    C27 H29 N1 O5

RESIDUE   7U8     44
CONECT      C10    3 C11  C18  C7
CONECT      C11    3 C10  N12  H1
CONECT      C13    3 C14  C18  N12
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  CL2
CONECT      C16    3 C15  C17  CL1
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C10  C13  C17
CONECT      C21    3 C22  C6   C25
CONECT      C22    3 C21  N23  H4
CONECT      C1     4 O2   H5   H6   H7
CONECT      C3     3 C5   O2   O4
CONECT      C5     3 C3   C6   N9
CONECT      C6     3 C21  C5   C7
CONECT      C7     3 C10  C6   C8
CONECT      C8     3 C7   N9   H8
CONECT      C24    3 C25  C29  N23
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C26  C28  CL3
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C24  C28  H11
CONECT      N9     3 C5   C8   H12
CONECT      N12    3 C11  C13  H13
CONECT      N23    3 C22  C24  H14
CONECT      O2     2 C1   C3
CONECT      O4     1 C3
CONECT      CL1    1 C16
CONECT      CL2    1 C15
CONECT      CL3    1 C27
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C17
CONECT      H4     1 C22
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 N9
CONECT      H13    1 N12
CONECT      H14    1 N23
END   
HET    7U8             44
HETSYN     7U8 Lynamicin B
HETNAM     7U8 methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chlora
HETNAM   2 7U8 nyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
FORMUL      7U8    C22 H14 Cl3 N3 O2

RESIDUE   7U9     35
CONECT      CAJ    4 CAS  NAT  H1   H2
CONECT      CAS    4 CAJ  NAB  CAH  H3
CONECT      NAB    3 CAS  H4   H5
CONECT      CAH    4 CAS  CAI  H7   H8
CONECT      CAI    4 CAH  NAT  H9   H10
CONECT      NAT    3 CAJ  CAI  CAN
CONECT      CAN    3 NAT  OAD  CAP
CONECT      OAD    1 CAN
CONECT      CAP    3 CAN  NAL  NAK
CONECT      NAL    3 CAP  CAQ  H11
CONECT      NAK    2 CAP  CAR
CONECT      CAR    3 NAK  CAQ  CAO
CONECT      CAQ    3 NAL  CAR  CAG
CONECT      CAG    3 CAQ  CAE  H13
CONECT      CAE    3 CAG  CAF  H14
CONECT      CAF    3 CAE  CAO  H15
CONECT      CAO    3 CAR  CAF  CAM
CONECT      CAM    3 CAO  OAC  NAA
CONECT      OAC    1 CAM
CONECT      NAA    3 CAM  H16  H17
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAS
CONECT      H4     1 NAB
CONECT      H5     1 NAB
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 NAL
CONECT      H13    1 CAG
CONECT      H14    1 CAE
CONECT      H15    1 CAF
CONECT      H16    1 NAA
CONECT      H17    1 NAA
END   
HET    7U9             35
HETNAM     7U9 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazo
HETNAM   2 7U9 le-4-carboxamide
FORMUL      7U9    C13 H15 N5 O2

RESIDUE   7UA     62
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H9   H8
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C22  N    C23  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C19  C16  H20
CONECT      C21    3 C24  C19  C25
CONECT      C22    4 C13  C23  H22  H21
CONECT      C24    3 C21  C26  H25
CONECT      C26    3 C24  O4   H27
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C25    3 C21  O4   H26
CONECT      O4     2 C26  C25
CONECT      C16    3 C15  C20  H17
CONECT      N      3 C6   C13  C14
CONECT      C23    4 C13  C22  H23  H24
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H10  H11
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H28
CONECT      O2     1 C12
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C8
CONECT      H8     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H21    1 C22
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H19    1 C18
CONECT      H26    1 C25
CONECT      H17    1 C16
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H28    1 O1
END   
HET    7UA             62
HETNAM     7UA 6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]ami
HETNAM   2 7UA no}methyl)phenoxy]hexanoic acid
FORMUL      7UA    C27 H29 N1 O5

RESIDUE   7UB     63
CONECT      C4     3 C5   N3   CAC
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAK
CONECT      CAB    3 CAC  NAA  OAR
CONECT      CAC    4 C4   CAB  CAL  CAO
CONECT      CAF    4 C5   NAA  H2   H3
CONECT      CAL    4 CAC  NAM  H4   H5
CONECT      CAN    4 CAO  NAM  H6   H7
CONECT      CAO    4 CAC  CAN  H8   H9
CONECT      CAP    4 CBB  NAM  H10  H11
CONECT      CAQ    4 CAY  NAK  H12  H13
CONECT      CAS    3 CAT  CAX  NAA
CONECT      CAT    3 CAS  CAU  H14
CONECT      CAU    3 CAT  CAV  H15
CONECT      CAV    3 CAU  CAW  OBG
CONECT      CAW    3 CAV  CAX  H16
CONECT      CAX    3 CAS  CAW  H17
CONECT      CAY    4 CAQ  CAZ  CBA  H18
CONECT      CAZ    4 CAY  CBA  H19  H20
CONECT      CBA    4 CAY  CAZ  H21  H22
CONECT      CBB    3 CAP  CBF  NBC
CONECT      CBE    3 CBF  NBD  H23
CONECT      CBF    3 CBB  CBE  H24
CONECT      CBH    4 OBG  H25  H26  H27
CONECT      NAA    3 CAB  CAF  CAS
CONECT      NAK    3 C2   CAQ  H28
CONECT      NAM    3 CAL  CAN  CAP
CONECT      NBC    3 CBB  NBD  H30
CONECT      NBD    2 CBE  NBC
CONECT      OAR    1 CAB
CONECT      OBG    2 CAV  CBH
CONECT      H1     1 C6
CONECT      H2     1 CAF
CONECT      H3     1 CAF
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAT
CONECT      H15    1 CAU
CONECT      H16    1 CAW
CONECT      H17    1 CAX
CONECT      H18    1 CAY
CONECT      H19    1 CAZ
CONECT      H20    1 CAZ
CONECT      H21    1 CBA
CONECT      H22    1 CBA
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBH
CONECT      H26    1 CBH
CONECT      H27    1 CBH
CONECT      H28    1 NAK
CONECT      H30    1 NBC
END   
HET    7UB             63
HETNAM     7UB (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-
HETNAM   2 7UB 1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrid
HETNAM   3 7UB o[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
FORMUL      7UB    C25 H29 N7 O2

RESIDUE   7UC     22
CONECT      OAC    2 CAJ  H1
CONECT      CAJ    3 OAC  OAE  CAG
CONECT      OAE    1 CAJ
CONECT      CAG    4 CAJ  CAK  H2   H3
CONECT      CAK    4 CAG  CAA  N    H4
CONECT      CAA    4 CAK  H5   H6   H7
CONECT      N      3 CAK  CA   H8
CONECT      CA     4 N    C    H10  H11
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H12
CONECT      O      1 C
CONECT      H1     1 OAC
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAK
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 N
CONECT      H10    1 CA
CONECT      H11    1 CA
CONECT      H12    1 OXT
END   
HET    7UC             22
HETNAM     7UC (3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid
FORMUL      7UC    C6 H11 N1 O4

RESIDUE   7UD     68
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C21  N    H16  H17
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H19
CONECT      C20    3 C19  C16  H21
CONECT      C21    3 C13  C27  C23
CONECT      C22    3 C28  C19  C29
CONECT      C24    3 C25  C23  H23
CONECT      C26    3 C27  C25  H25
CONECT      C28    3 C22  C30  H27
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C22  C18
CONECT      C29    3 C22  O4   H28
CONECT      O4     2 C29  C30
CONECT      C30    3 C28  O4   H29
CONECT      C16    3 C15  C20  H18
CONECT      N      3 C6   C13  C14
CONECT      C27    3 C21  C26  H26
CONECT      C25    3 C24  C26  H24
CONECT      C23    3 C21  C24  H22
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H30
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H19    1 C17
CONECT      H21    1 C20
CONECT      H23    1 C24
CONECT      H25    1 C26
CONECT      H27    1 C28
CONECT      H20    1 C18
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H18    1 C16
CONECT      H26    1 C27
CONECT      H24    1 C25
CONECT      H22    1 C23
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H30    1 O2
END   
HET    7UD             68
HETNAM     7UD 6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}me
HETNAM   2 7UD thyl)phenoxy]hexanoic acid
FORMUL      7UD    C31 H31 N1 O5

RESIDUE   7UE     22
CONECT      C01    3 C02  C05  N02
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  N01  H2
CONECT      C05    3 C01  N01  H3
CONECT      C06    3 C07  C09  H4
CONECT      C07    3 C06  N02  H5
CONECT      C08    3 C09  N02  H6
CONECT      C09    3 C06  C08  H7
CONECT      C10    3 C03  O01  O02
CONECT      N01    2 C04  C05
CONECT      N02    3 C01  C07  C08
CONECT      O01    1 C10
CONECT      O02    2 C10  H8
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 O02
END   
HET    7UE             22
HETNAM     7UE 5-pyrrol-1-ylpyridine-3-carboxylic acid
FORMUL      7UE    C10 H8 N2 O2

RESIDUE   7UG     68
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H9   H8
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C21  N    H16  H17
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H19
CONECT      C20    3 C19  C16  H21
CONECT      C21    3 C13  C27  C23
CONECT      C22    3 C28  C19  C29
CONECT      C24    3 C25  C23  H23
CONECT      C26    3 C27  C25  H25
CONECT      C28    3 C22  C30  H27
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C22  C18
CONECT      C29    3 C22  S    H28
CONECT      S      2 C29  C30
CONECT      C30    3 C28  S    H29
CONECT      C16    3 C15  C20  H18
CONECT      N      3 C6   C13  C14
CONECT      C27    3 C21  C26  H26
CONECT      C25    3 C24  C26  H24
CONECT      C23    3 C21  C24  H22
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H30
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C8
CONECT      H8     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H19    1 C17
CONECT      H21    1 C20
CONECT      H23    1 C24
CONECT      H25    1 C26
CONECT      H27    1 C28
CONECT      H20    1 C18
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H18    1 C16
CONECT      H26    1 C27
CONECT      H24    1 C25
CONECT      H22    1 C23
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H30    1 O2
END   
HET    7UG             68
HETNAM     7UG 6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino
HETNAM   2 7UG }methyl)phenoxy]hexanoic acid
FORMUL      7UG    C31 H31 N1 O4 S1

RESIDUE   7UH     33
CONECT      C1     3 C2   N    N3
CONECT      C2     3 C1   C3   N2
CONECT      O1     1 C4
CONECT      C3     3 C2   O    N1
CONECT      C4     3 O1   N    N1
CONECT      O2     2 C8   C9
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H1   H2   H3
CONECT      O      1 C3
CONECT      C10    4 C9   O3   H4   H5
CONECT      C5     4 N1   H6   H7   H8
CONECT      C6     3 N2   N3   H9
CONECT      C7     4 C8   N2   H10  H11
CONECT      C8     4 O2   C7   O3   H12
CONECT      C9     4 O2   C10  H13  H14
CONECT      N1     3 C3   C4   C5
CONECT      N2     3 C2   C6   C7
CONECT      N3     2 C1   C6
CONECT      O3     2 C10  C8
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
END   
HET    7UH             33
HETNAM     7UH 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dio
HETNAM   2 7UH ne
FORMUL      7UH    C11 H14 N4 O4

RESIDUE   7UI     48
CONECT      N1     3 C6   C14  C2
CONECT      C4     3 C5   C3   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   H61
CONECT      C8     3 N12  N7   N9
CONECT      C10    3 C5   N9  H101
CONECT      N12    3 C8   C13 H121
CONECT      C13    4 N12  C29 H131 H132
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18  O20
CONECT      C21    4 O20 H212 H211 H213
CONECT      C22    3 C23  C27  C3
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C14    3 N1   C15  C19
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C2     3 N1   C3   O11
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 BR28
CONECT      C27    3 C22  C26 H271
CONECT      C29    4 C13  F30  F31  F32
CONECT      C3     3 C4   C22  C2
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   C10
CONECT      O11    1 C2
CONECT      O20    2 C17  C21
CONECT     BR28    1 C25
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H271    1 C27
END   
HET    7UI             48
HETNAM     7UI 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(flu
HETNAM   2 7UI oranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol
FORMUL      7UI    C22 H16 Br1 F3 N4 O2

RESIDUE   7UJ     67
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H4   H5
CONECT      C7     4 C8   O    H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C15  N    C14  H16
CONECT      C15    4 C13  H20  H21  H22
CONECT      C17    3 C16  C19  C18
CONECT      C20    3 C21  C19  H25
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C18  H26
CONECT      C24    3 C28  C23  H27
CONECT      C26    3 C25  C27  H29
CONECT      C28    3 C24  C27  H31
CONECT      O3     1 C16
CONECT      C16    3 C17  O3   N
CONECT      C19    3 C17  C20  H24
CONECT      C23    3 C21  C24  C25
CONECT      C25    3 C26  C23  H28
CONECT      C27    3 C26  C28  H30
CONECT      C18    3 C17  C22  H23
CONECT      N      3 C6   C13  C16
CONECT      C14    4 C13  H18  H17  H19
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H10  H11
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H32
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H25    1 C20
CONECT      H26    1 C22
CONECT      H27    1 C24
CONECT      H29    1 C26
CONECT      H31    1 C28
CONECT      H24    1 C19
CONECT      H28    1 C25
CONECT      H30    1 C27
CONECT      H23    1 C18
CONECT      H18    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C14
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H32    1 O2
END   
HET    7UJ             67
HETNAM     7UJ 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]m
HETNAM   2 7UJ ethyl}phenoxy)hexanoic acid
FORMUL      7UJ    C29 H33 N1 O4

RESIDUE   7UK     14
CONECT      C02    3 C03  N07  O01
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C06  O05 H041
CONECT      C06    4 C04  N07 H062 H061
CONECT      N07    3 C02  C06 H071
CONECT      O01    1 C02
CONECT      O05    2 C04 H051
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 N07
CONECT     H051    1 O05
END   
HET    7UK             14
HETSYN     7UK (4R)-4-oxidanylpyrrolidin-2-one; (R)-4-hydroxypyrrolidi
HETSYN   2 7UK n-2-one
HETNAM     7UK (R)-4-hydroxy-2-pyrrolidone
FORMUL      7UK    C4 H7 N1 O2

RESIDUE   7UL     53
CONECT      OAC    1 CBA
CONECT      CBA    3 OAC  NAU  NBF
CONECT      NAU    3 CBA  CAZ  H1
CONECT      CAZ    3 NAU  OAB  CBB
CONECT      OAB    1 CAZ
CONECT      CBB    3 CAZ  CAL  CBC
CONECT      CAL    3 CBB  CAH  H2
CONECT      CAH    3 CAL  CAI  H3
CONECT      CAI    3 CAH  CAM  H4
CONECT      CAM    3 CAI  CBC  H5
CONECT      CBC    3 CBB  CAM  NBF
CONECT      NBF    3 CBA  CBC  CAS
CONECT      CAS    4 NBF  CAW  H6   H7
CONECT      CAW    3 CAS  CAN  CAJ
CONECT      CAN    3 CAW  CAY  H8
CONECT      CAJ    3 CAW  CAK  H9
CONECT      CAK    3 CAJ  CAX  H10
CONECT      CAX    3 CAK  FAD  CAY
CONECT      FAD    1 CAX
CONECT      CAY    3 CAN  CAX  CAV
CONECT      CAV    3 CAY  OAA  NBE
CONECT      OAA    1 CAV
CONECT      NBE    3 CAV  CAR  CAQ
CONECT      CAR    4 NBE  CAP  H11  H12
CONECT      CAP    4 CAR  NBD  H13  H14
CONECT      CAQ    4 NBE  CAO  H15  H16
CONECT      CAO    4 CAQ  NBD  H17  H18
CONECT      NBD    3 CAP  CAO  CAT
CONECT      CAT    4 NBD  CBG  H20  H21
CONECT      CBG    4 CAT  FAF  FAG  FAE
CONECT      FAF    1 CBG
CONECT      FAG    1 CBG
CONECT      FAE    1 CBG
CONECT      H1     1 NAU
CONECT      H2     1 CAL
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 CAM
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAN
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H20    1 CAT
CONECT      H21    1 CAT
END   
HET    7UL             53
HETNAM     7UL 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]pipera
HETNAM   2 7UL zin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
FORMUL      7UL    C22 H20 F4 N4 O3

RESIDUE   7UM     27
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   N    H3   H4
CONECT      C3     3 N    N1   H5
CONECT      C4     3 C5   N1   N3
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   O    N2
CONECT      N      3 C2   C3   C5
CONECT      C      4 C1   H6   H7   H8
CONECT      O      1 C6
CONECT      C7     3 N2   N3   O1
CONECT      C8     4 N3   H9   H10  H11
CONECT      N1     2 C3   C4
CONECT      N2     3 C6   C7   H12
CONECT      N3     3 C4   C7   C8
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N2
END   
HET    7UM             27
HETNAM     7UM 3-methyl-7-propyl-purine-2,6-dione
FORMUL      7UM    C9 H12 N4 O2

RESIDUE   7UN     50
CONECT      C4     3 C5   N3   CAG
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAH
CONECT      CAG    3 C4   CAL  CAN
CONECT      CAI    3 C5   NAJ  HAI
CONECT      CAK    3 CAZ  CBD  NAJ
CONECT      CAL    3 CAG  NAJ  OAM
CONECT      CAN    3 CAG  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR CLAY
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAT    4 CAU  NAH  HAT  H6L
CONECT      CAU    4 CAT  FAV  FAW  FAX
CONECT      CAZ    3 CAK  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBA  CBC  NBE
CONECT      CBC    3 CBB  CBD  CBG
CONECT      CBD    3 CAK  CBC  HBD
CONECT      CBG    3 CBC  NBF  HBG
CONECT      CBH    4 NBF  H6N  HBH  H6M
CONECT      FAV    1 CAU
CONECT      FAW    1 CAU
CONECT      FAX    1 CAU
CONECT      NAH    3 C2   CAT  HAH
CONECT      NAJ    3 CAI  CAK  CAL
CONECT      NBE    2 CBB  NBF
CONECT      NBF    3 CBG  CBH  NBE
CONECT      OAM    1 CAL
CONECT     CLAY    1 CAQ
CONECT      H6     1 C6
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      H6L    1 CAT
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT      H6N    1 CBH
CONECT      HBH    1 CBH
CONECT      H6M    1 CBH
CONECT      HAH    1 NAH
END   
HET    7UN             50
HETNAM     7UN (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-
HETNAM   2 7UN [(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]p
HETNAM   3 7UN yrimidin-7(6H)-one
FORMUL      7UN    C23 H16 Cl1 F3 N6 O1

RESIDUE   7UO     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   C4   H2
CONECT      C7     4 C4   N8   H3   H4
CONECT      C9     3 C10  N8   O14
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  N12  H7   H8
CONECT      C13    4 C16  N8   H9   H10
CONECT      C15    4 C2   N29  H11  H12
CONECT      C16    4 C13  H13  H14  H15
CONECT      C20    3 C23  N19  N21
CONECT      C22    3 C27  C17  N21
CONECT      C24    3 N25  C23  O26
CONECT      N25    3 C24  N21  H16
CONECT      C27    4 C22  H17  H18  H19
CONECT      N29    3 C15  C28  H20
CONECT      C17    3 C22  C18  C28
CONECT      C18    3 C17  N19  H21
CONECT      C23    4 C20  C24  H22  H23
CONECT      C28    3 N29  C17  O30
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H24
CONECT      N12    3 C11  C5   H25
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  C22  N25
CONECT      N8     3 C7   C9   C13
CONECT      O14    1 C9
CONECT      O26    1 C24
CONECT      O30    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 N29
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C6
CONECT      H25    1 N12
END   
HET    7UO             55
HETNAM     7UO ~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-b
HETNAM   2 7UO enzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-
HETNAM   3 7UO dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
FORMUL      7UO    C21 H25 N6 O3

RESIDUE   7UP     44
CONECT      N2     3 C1   H3   H1
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   H2
CONECT      C2     3 C1   C11  C3
CONECT      C11    3 C2   C10  H9
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   C12
CONECT      C6     3 C5   C7   H6
CONECT      C12    2 C7   C13
CONECT      C13    2 C12  C14
CONECT      C14    3 C13  C22  C15
CONECT      C22    3 C14  C21  H19
CONECT      C21    3 C22  C17  C20
CONECT      C17    3 C21  C16  C18
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C14  C16  H10
CONECT      C20    4 C21  C19  H18  H17
CONECT      C19    4 C20  N3   H16  H15
CONECT      N3     3 C19  C18  H14
CONECT      C18    4 C17  N3   H12  H13
CONECT      H3     1 N2
CONECT      H1     1 N2
CONECT      H2     1 N1
CONECT      H9     1 C11
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C6
CONECT      H19    1 C22
CONECT      H11    1 C16
CONECT      H10    1 C15
CONECT      H18    1 C20
CONECT      H17    1 C20
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT      H14    1 N3
CONECT      H12    1 C18
CONECT      H13    1 C18
END   
HET    7UP             44
HETNAM     7UP 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalen
HETNAM   2 7UP e-2-carboximidamide
FORMUL      7UP    C22 H19 N3

RESIDUE   7UQ     33
CONECT      O3     2 C16  C17
CONECT      N4     2 C19  C20
CONECT      C12    4 C13  C15  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  O2   H5
CONECT      C15    3 C12  C16  C26
CONECT      C16    3 O3   C15  C23
CONECT      C17    4 O3   C18  H6   H7
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 N4   C18  F
CONECT      C20    3 N4   C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C18  C21  H10
CONECT      C23    3 C16  C24  F1
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  F2
CONECT      C26    3 C15  C25  H12
CONECT      F      1 C19
CONECT      F1     1 C23
CONECT      F2     1 C25
CONECT      O2     1 C14
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
END   
HET    7UQ             33
HETNAM     7UQ 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)metho
HETNAM   2 7UQ xy]phenyl]propanal
FORMUL      7UQ    C15 H12 F3 N1 O2

RESIDUE   7UR     51
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C20    3 C19  O21  O22
CONECT      C24    4 C06  H5   H6   H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C27  C29  H9
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C30
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  C25
CONECT      C06    4 C24  C05  C07  H12
CONECT      C07    3 C06  N08  O23
CONECT      N08    3 C07  C09  H13
CONECT      C09    3 C10  N08  C16
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C15  C11  H14
CONECT      C16    3 C15  C17  C09
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C20  C18  H17  H18
CONECT      O21    2 C20  H19
CONECT      O22    1 C20
CONECT      O23    1 C07
CONECT      C25    3 C26  C05  C30
CONECT      C27    3 C26  C28  H20
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C02  C25  C29
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 N08
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 O21
CONECT      H20    1 C27
CONECT      H21    1 C29
END   
HET    7UR             51
HETNAM     7UR 4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propa
HETNAM   2 7UR noyl]amino]phenyl]butanoic acid
FORMUL      7UR    C24 H21 F1 N2 O3

RESIDUE   7US    135
CONECT      N1     3 C2   C15  H1
CONECT      C2     3 N1   C3   C1
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C10  N2
CONECT      C5     3 C6   C11  C10
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C8   C1   C10
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12  H2   H3   H4
CONECT      C14    4 C7   H5   H6   H7
CONECT      C15    3 N1   C16  O11
CONECT      C16    4 C15  C17  C30  H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C1     3 C2   C9   O1
CONECT      C10    3 C4   C5   C9
CONECT      C20    4 C19  C21  C31  H15
CONECT      C21    4 C20  C22  O10  H16
CONECT      C22    4 C21  C23  C32  H17
CONECT      C23    4 C22  C24  O9   H18
CONECT      C24    4 C23  C25  C33  H19
CONECT      C25    4 C24  C26  O7   H20
CONECT      C26    4 C25  C27  C34  H21
CONECT      C27    4 C26  C28  O6   H22
CONECT      C28    4 C27  C29  H23  H24
CONECT      C29    4 C28  O5   H25  H26
CONECT      C30    4 C16  H27  H28  H29
CONECT      C31    4 C20  H30  H31  H32
CONECT      C32    4 C22  H33  H34  H35
CONECT      C33    4 C24  H36  H37  H38
CONECT      C34    4 C26  H39  H40  H41
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35  H42  H43  H44
CONECT      C37    4 O6   H45  H46  H47
CONECT      C38    4 C39  C42  N2   N3
CONECT      C39    4 C38  C40  H48  H49
CONECT      C40    4 C39  N4   H50  H51
CONECT      C41    4 C42  N4   H52  H53
CONECT      C42    4 C38  C41  H54  H55
CONECT      C43    4 C44  N4   H56  H57
CONECT      C44    4 C43  N5   H58  H59
CONECT      C45    3 C46  N5   N6
CONECT      C46    4 C45  H60  H61  H62
CONECT      C47    3 C48  N6   H63
CONECT      C48    3 C47  N5   N7
CONECT      N2     2 C4   C38
CONECT      N3     3 C3   C38  H64
CONECT      N4     3 C40  C41  C43
CONECT      N5     3 C44  C45  C48
CONECT      N6     2 C45  C47
CONECT      N7     3 C48  O12  O13
CONECT      O1     1 C1
CONECT      O10    2 C21  H66
CONECT      O11    1 C15
CONECT      O12    1 N7
CONECT      O13    1 N7
CONECT      O2     2 C8   H67
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  H68
CONECT      H1     1 N1
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C36
CONECT      H45    1 C37
CONECT      H46    1 C37
CONECT      H47    1 C37
CONECT      H48    1 C39
CONECT      H49    1 C39
CONECT      H50    1 C40
CONECT      H51    1 C40
CONECT      H52    1 C41
CONECT      H53    1 C41
CONECT      H54    1 C42
CONECT      H55    1 C42
CONECT      H56    1 C43
CONECT      H57    1 C43
CONECT      H58    1 C44
CONECT      H59    1 C44
CONECT      H60    1 C46
CONECT      H61    1 C46
CONECT      H62    1 C46
CONECT      H63    1 C47
CONECT      H64    1 N3
CONECT      H66    1 O10
CONECT      H67    1 O2
CONECT      H68    1 O9
END   
HET    7US            135
HETNAM     7US (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,
HETNAM   2 7US 20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl
HETNAM   3 7US -1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,2
HETNAM   4 7US 6-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecano
HETNAM   5 7US imino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piper
HETNAM   6 7US idin]-16-yl acetate
FORMUL      7US    C48 H67 N7 O13

RESIDUE   7UT     42
CONECT      C2     4 C1   C3   H1   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C12    4 C11  O01  H13  H14
CONECT      O1     1 C1
CONECT      O2     2 C1   H15
CONECT      C01    4 O01  H16  H17  H18
CONECT      C1     3 C2   O1   O2
CONECT      O01    2 C12  C01
CONECT      C3     4 C2   C4   H19  H20
CONECT      C5     4 C4   C6   H21  H22
CONECT      C8     4 C7   C9   H23  H24
CONECT      C10    4 C9   C11  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 O2
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C01
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C10
CONECT      H26    1 C10
END   
HET    7UT             42
HETSYN     7UT 12-methoxydodecanoic acid
HETNAM     7UT 12-methoxylauric acid
FORMUL      7UT    C13 H26 O3

RESIDUE   7UU     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C9   O11
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C5   C9   N12
CONECT      O11    1 C8
CONECT      N12    3 C10  C13  H6
CONECT      C13    4 N12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  N16  H11  H12
CONECT      N16    3 C15  C17  C24
CONECT      C17    3 N16  C18  O23
CONECT      C18    3 C17  S19  C22
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H14
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C18  C21  H18
CONECT      O23    1 C17
CONECT      C24    4 N16  H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C9
CONECT      H6     1 N12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H14    1 C20
CONECT      H16    1 C21
CONECT      H18    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
END   
HET    7UU             42
HETNAM     7UU ~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino
HETNAM   2 7UU ]propyl]thiophene-2-carboxamide
FORMUL      7UU    C18 H18 N2 O3 S1

RESIDUE   7UV     33
CONECT      C01    3 C02  C06  B02
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 CL01
CONECT      C06    3 C01  C05  H3
CONECT      C07    3 C04  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  B01
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  H9
CONECT      O01    2 B01  H10
CONECT      O02    2 B01  H11
CONECT      O04    2 B02  H12
CONECT     CL01    1 C05
CONECT      B01    3 C11  O01  O02
CONECT      B02    3 C01  O04  H13
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 O01
CONECT      H11    1 O02
CONECT      H12    1 O04
CONECT      H13    1 B02
END   
HET    7UV             33
HETNAM     7UV (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}ph
HETNAM   2 7UV enyl)boronic acid
FORMUL      7UV    C14 H13 B2 Cl1 O3

RESIDUE   7UW     33
CONECT      O3     2 C16  C17
CONECT      N4     2 C20  C21
CONECT      C12    4 C13  C15  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  O2   H5
CONECT      C15    3 C12  C16  C26
CONECT      C16    3 O3   C15  C23
CONECT      C17    4 O3   C18  H6   H7
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 N4   C19  H9
CONECT      C21    3 N4   C22  F
CONECT      C22    3 C18  C21  H10
CONECT      C23    3 C16  C24  F1
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  F2
CONECT      C26    3 C15  C25  H12
CONECT      F      1 C21
CONECT      F1     1 C23
CONECT      F2     1 C25
CONECT      O2     1 C14
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
END   
HET    7UW             33
HETNAM     7UW 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)metho
HETNAM   2 7UW xy]phenyl]propanal
FORMUL      7UW    C15 H12 F3 N1 O2

RESIDUE   7UX     40
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C7   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C8   N17  H6
CONECT      C7     3 C4   C5   C8
CONECT      C8     3 C6   C7   S21
CONECT      C9     3 N17  N19  S21
CONECT      C10    3 C15  N19  O20
CONECT      C11    4 C13  C15  H7   H8
CONECT      C12    4 C14  C15  H9   H10
CONECT      C13    4 C11  N18  H11  H12
CONECT      C14    4 C12  N18  H13  H14
CONECT      C15    4 C10  C11  C12  H15
CONECT      C16    4 N18  H16  H17  H18
CONECT      N17    2 C6   C9
CONECT      N18    3 C13  C14  C16
CONECT      N19    3 C9   C10  H20
CONECT      O20    1 C10
CONECT      S21    2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H20    1 N19
END   
HET    7UX             40
HETNAM     7UX 1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carb
HETNAM   2 7UX oxamide
FORMUL      7UX    C16 H19 N3 O1 S1

RESIDUE   7UY     64
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C26  N    C25  H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C19  C16  H20
CONECT      C21    3 C22  C19  C23
CONECT      C22    3 C21  C24  H21
CONECT      C24    3 C22  S    H23
CONECT      C26    4 C13  H28  H27  H29
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C21  C18
CONECT      C23    3 C21  S    H22
CONECT      S      2 C24  C23
CONECT      C16    3 C15  C20  H17
CONECT      N      3 C6   C13  C14
CONECT      C25    4 C13  H26  H25  H24
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H30
CONECT      O2     1 C12
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H23    1 C24
CONECT      H28    1 C26
CONECT      H27    1 C26
CONECT      H29    1 C26
CONECT      H19    1 C18
CONECT      H22    1 C23
CONECT      H17    1 C16
CONECT      H26    1 C25
CONECT      H25    1 C25
CONECT      H24    1 C25
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H30    1 O1
END   
HET    7UY             64
HETNAM     7UY 6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbony
HETNAM   2 7UY l]amino}methyl)phenoxy]hexanoic acid
FORMUL      7UY    C27 H31 N1 O4 S1

RESIDUE   7UZ     30
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   C8   H4
CONECT      C5     3 C4   O6   O7
CONECT      O6     2 C5   HO6
CONECT      O7     1 C5
CONECT      C8     4 C4   C10  H8   H8A
CONECT      C10    4 C8   C13  C17  H10
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C10  C16  H17 H17A
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    7UZ             30
HETNAM     7UZ 2-(cyclohexylmethyl)propanedioic acid
FORMUL      7UZ    C10 H16 O4

RESIDUE   7V1     64
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H5   H4
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H9   H8
CONECT      C10    4 C9   C11  H13  H12
CONECT      C13    4 C21  C22  N    H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C16  C19  H20
CONECT      C21    4 C13  H23  H21  H22
CONECT      C22    4 C13  H24  H25  H26
CONECT      C24    3 C23  C25  H27
CONECT      C26    3 O4   C25  H29
CONECT      N      3 C6   C13  C14
CONECT      C      3 C5   O    C1
CONECT      O      2 C7   C
CONECT      C1     3 C    C2   H
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C12  H30
CONECT      C3     3 C4   C2   H2
CONECT      O3     1 C14
CONECT      O4     2 C26  C23
CONECT      C9     4 C8   C10  H11  H10
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 O1   O2   C11
CONECT      C14    3 C15  N    O3
CONECT      C16    3 C15  C20  H17
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C18  C23
CONECT      C23    3 C24  O4   C19
CONECT      C25    3 C24  C26  H28
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C8
CONECT      H8     1 C8
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H23    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C24
CONECT      H29    1 C26
CONECT      H      1 C1
CONECT      H1     1 C2
CONECT      H30    1 O2
CONECT      H2     1 C3
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H17    1 C16
CONECT      H19    1 C18
CONECT      H28    1 C25
END   
HET    7V1             64
HETNAM     7V1 6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)a
HETNAM   2 7V1 mino}methyl)phenoxy]hexanoic acid
FORMUL      7V1    C27 H31 N1 O5

RESIDUE   7V2     79
CONECT      C1     3 C2   C6   H1
CONECT      C11    4 C12  C30  N10  H2
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C35  H3   H4   H5
CONECT      C14    4 C15  C34  N13  H6
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C8   N16  H7
CONECT      C19    4 C17  C20  H8   H9
CONECT      C2     3 C1   C3   H10
CONECT      C20    4 C19  C21  C24  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  N23  H14  H15
CONECT      C24    3 C20  N23  O26
CONECT      C3     3 C2   C4   H16
CONECT      C30    4 C11  C31  C32  H17
CONECT      C31    4 C30  H18  H19  H20
CONECT      C32    4 C30  H21  H22  H23
CONECT      C34    4 C14  C35  H24  H25
CONECT      C35    4 C13  C34  C36  C37
CONECT      C36    4 C35  H26  H27  H28
CONECT      C37    4 C35  H29  H30  H31
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H32
CONECT      C6     3 C1   C5   H33
CONECT      C7     4 C4   O8   H34  H35
CONECT      C8     4 C17  O9   H36  H37
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H38
CONECT      N13    3 C12  C14  H39
CONECT      N16    3 C15  C17  H40
CONECT      N23    3 C22  C24  H41
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      O9     2 C8   H42
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C2
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C3
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      H38    1 N10
CONECT      H39    1 N13
CONECT      H40    1 N16
CONECT      H41    1 N23
CONECT      H42    1 O9
END   
HET    7V2             79
HETNAM     7V2 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3
HETNAM   2 7V2 S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucina
HETNAM   3 7V2 mide
FORMUL      7V2    C27 H42 N4 O6

RESIDUE   7V3     27
CONECT      C7     4 C1B  C1A  N    H1
CONECT      C4B    3 C5B  C3B  H2
CONECT      C5B    3 C4B  C6B  H3
CONECT      C3B    3 C4B  C2B  H4
CONECT      C6B    3 C5B  C1B  H5
CONECT      C2B    3 C3B  C1B  H6
CONECT      C1B    3 C7   C6B  C2B
CONECT      C4A    3 C5A  C3A  CL
CONECT      C5A    3 C4A  C6A  H7
CONECT      C1A    3 C7   C2A  C6A
CONECT      C2A    3 C1A  C3A  H8
CONECT      C3A    3 C4A  C2A  H9
CONECT      N      3 C7   H10  H11
CONECT      CL     1 C4A
CONECT      C6A    3 C5A  C1A  H13
CONECT      H1     1 C7
CONECT      H2     1 C4B
CONECT      H3     1 C5B
CONECT      H4     1 C3B
CONECT      H5     1 C6B
CONECT      H6     1 C2B
CONECT      H7     1 C5A
CONECT      H8     1 C2A
CONECT      H9     1 C3A
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 C6A
END   
HET    7V3             27
HETNAM     7V3 (S)-(4-chlorophenyl)-phenyl-methanamine
FORMUL      7V3    C13 H12 Cl1 N1

RESIDUE   7V4     64
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H4   H5
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   C9   H9   H8
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    4 C21  C22  N    H16
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H18
CONECT      C20    3 C19  C16  H20
CONECT      C21    4 C13  H22  H21  H23
CONECT      C22    4 C13  H25  H26  H24
CONECT      C24    3 C26  C23  H27
CONECT      C26    3 C24  O4   H29
CONECT      O3     1 C14
CONECT      C14    3 C15  O3   N
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C18  C23
CONECT      C23    3 C24  C19  C25
CONECT      C25    3 C23  O4   H28
CONECT      O4     2 C26  C25
CONECT      C16    3 C15  C20  H17
CONECT      N      3 C6   C13  C14
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      C      3 C5   C1   O
CONECT      O      2 C7   C
CONECT      C9     4 C8   C10  H10  H11
CONECT      C11    4 C10  C12  H15  H14
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H30
CONECT      O2     1 C12
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C8
CONECT      H8     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H16    1 C13
CONECT      H18    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C21
CONECT      H21    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H24    1 C22
CONECT      H27    1 C24
CONECT      H29    1 C26
CONECT      H19    1 C18
CONECT      H28    1 C25
CONECT      H17    1 C16
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H30    1 O1
END   
HET    7V4             64
HETNAM     7V4 6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)a
HETNAM   2 7V4 mino}methyl)phenoxy]hexanoic acid
FORMUL      7V4    C27 H31 N1 O5

RESIDUE   7V5     48
CONECT      C4     3 C3   C4A  H4
CONECT      C6     3 C7   C6A  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C3     3 C4   C2   H3
CONECT      C4A    3 C4   N5   C1A
CONECT      N5     3 C4A  C5A  H5
CONECT      C5A    3 N5   C6A C10A
CONECT      C6A    3 C6   C5A  C9A
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C6A  C9   N10
CONECT      N10    3 C9A C10A  H12
CONECT     C10A    3 C5A  N10 C11A
CONECT     C11A    3C10A  N11  C1A
CONECT      N11    3C11A  C1'  H11
CONECT      C1'    4 N11  C2' H1'A H1'B
CONECT      C2'    4 C1'  C3' H2'A H2'B
CONECT      C3'    4 C2'  N4' H3'A H3'B
CONECT      N4'    4 C3' C5'A C5'X  H10
CONECT     C5'A    4 N4' H5'A H5'C H5'B
CONECT     C5'X    4 N4' H5XA H5XC H5XB
CONECT      C1A    3 C4A C11A  C1
CONECT      C1     3 C1A  C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT     H1'A    1 C1'
CONECT     H1'B    1 C1'
CONECT     H2'A    1 C2'
CONECT     H2'B    1 C2'
CONECT     H3'A    1 C3'
CONECT     H3'B    1 C3'
CONECT     H5'A    1C5'A
CONECT     H5'C    1C5'A
CONECT     H5'B    1C5'A
CONECT     H5XA    1C5'X
CONECT     H5XC    1C5'X
CONECT     H5XB    1C5'X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 N4'
CONECT      H12    1 N10
END   
HET    7V5             48
HETNAM     7V5 ~{N}-(5~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}',~{N}'-di
HETNAM   2 7V5 methyl-propane-1,3-diamine
FORMUL      7V5    C20 H24 N4 2+

RESIDUE   7V6     38
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  O02
CONECT      C15    3 C10  C14  H1
CONECT      C01    3 C02  C06  B
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C04  C08  O01  H6
CONECT      C08    4 C07  C09  H7   H8
CONECT      O01    2 C07  H9
CONECT      C09    4 C10  C08  H10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  C16
CONECT      O02    2 C13  H14
CONECT      C16    3 C14  O03  O04
CONECT      B      3 C01  H15  H16
CONECT      O03    2 C16  H17
CONECT      O04    1 C16
CONECT      H1     1 C15
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 O01
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 O02
CONECT      H15    1 B
CONECT      H16    1 B
CONECT      H17    1 O03
END   
HET    7V6             38
HETNAM     7V6 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidan
HETNAM   2 7V6 yl-benzoic acid
FORMUL      7V6    C16 H17 B1 O4

RESIDUE   7V7     53
CONECT      C10    4 C11  N09 H102 H101
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C25  N05
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C02    3 C03  N05  O01
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03 H043 H041 H042
CONECT      C06    4 C07  C11  N05 H061
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  N09 H082 H081
CONECT      C11    4 C10  C06 H112 H111
CONECT      C12    4 C13  N09 H122 H121
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C20  C24 H251
CONECT      N05    3 C20  C02  C06
CONECT      N09    3 C10  C08  C12
CONECT      O01    1 C02
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H043    1 C04
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
END   
HET    7V7             53
HETNAM     7V7 N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
FORMUL      7V7    C22 H28 N2 O1

RESIDUE   7V8     76
CONECT      C6     3 C5   C1   O49
CONECT      N13    3 C11  C14  H56
CONECT      C2     3 C1   C7   N3
CONECT      C5     3 C6   C4   H54
CONECT      C11    3 N13  C4   O12
CONECT      C18    3 C23  C17  N19
CONECT      C29    3 C25  C30  H63
CONECT      C31    3 C32  C30  H65
CONECT      C28    3 C27  C14  H62
CONECT      C23    3 C18  C22  H61
CONECT      C26    3 C27  C32  C25
CONECT      C1     3 C6   C2   H53
CONECT      C16    3 C15  C17  O33
CONECT      C7     3 C2   N9   O8
CONECT      C15    3 C16  C10  H57
CONECT      C21    3 C22  C20  H59
CONECT      N9     3 C7   C10  H55
CONECT      C4     3 C5   C11  N3
CONECT      C10    3 C15  N9   N19
CONECT      C17    3 C18  C16  C20
CONECT      C22    3 C23  C21  H60
CONECT      C27    3 C28  C26  O37
CONECT      C32    3 C31  C26  H66
CONECT      N36    3 C35  H34  H35
CONECT      C35    4 N36  C34  H69  H70
CONECT      C34    4 C35  O33  H67  H68
CONECT      O33    2 C16  C34
CONECT      N19    2 C18  C10
CONECT      C20    3 C21  C17  H58
CONECT      O8     1 C7
CONECT      N3     2 C2   C4
CONECT      O49    2 C6   C50
CONECT      C50    4 O49  C51  H92  H91
CONECT      C51    4 C50  N52  H94  H93
CONECT      N52    3 C51  H97  H95
CONECT      O12    1 C11
CONECT      C14    3 N13  C28  N24
CONECT      N24    2 C14  C25
CONECT      C25    3 C29  C26  N24
CONECT      C30    3 C29  C31  H64
CONECT      O37    2 C27  C38
CONECT      C38    4 O37  C39  H71  H72
CONECT      C39    4 C38  N40  H73  H74
CONECT      N40    3 C39  H31  H32
CONECT      H56    1 N13
CONECT      H54    1 C5
CONECT      H63    1 C29
CONECT      H65    1 C31
CONECT      H62    1 C28
CONECT      H61    1 C23
CONECT      H53    1 C1
CONECT      H57    1 C15
CONECT      H59    1 C21
CONECT      H55    1 N9
CONECT      H60    1 C22
CONECT      H66    1 C32
CONECT      H34    1 N36
CONECT      H35    1 N36
CONECT      H69    1 C35
CONECT      H70    1 C35
CONECT      H67    1 C34
CONECT      H68    1 C34
CONECT      H58    1 C20
CONECT      H92    1 C50
CONECT      H91    1 C50
CONECT      H94    1 C51
CONECT      H93    1 C51
CONECT      H97    1 N52
CONECT      H95    1 N52
CONECT      H64    1 C30
CONECT      H71    1 C38
CONECT      H72    1 C38
CONECT      H73    1 C39
CONECT      H74    1 C39
CONECT      H31    1 N40
CONECT      H32    1 N40
END   
HET    7V8             76
HETSYN     7V8 Pyridostatin
HETNAM     7V8 4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin
HETNAM   2 7V8 -2-yl]pyridine-2,6-dicarboxamide
FORMUL      7V8    C31 H32 N8 O5

RESIDUE   7V9     56
CONECT      O8     1 C8
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      C4     3 C3   O4   N5
CONECT      C2     4 C1   CE1  CE2  C3
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O3P    2 P    C1
CONECT      C1     4 C2   O3P  H3   H4
CONECT      CE1    4 C2   H5   H6   H7
CONECT      CE2    4 C2   H8   H9   H10
CONECT      C3     4 C4   C2   O3   H11
CONECT      O3     2 C3   H12
CONECT      O4     1 C4
CONECT      N5     3 C4   C6   H13
CONECT      C6     4 N5   C7   H14  H15
CONECT      C7     4 C6   C8   H16  H17
CONECT      C8     3 O8   C7   N9
CONECT      N9     3 C8   C10  H18
CONECT      C10    4 N9   C11  H19  H20
CONECT      C11    4 C10  S12  H21  H22
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  O13  C14
CONECT      O13    1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  H25
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C14  C18  H28
xxCONECT      H1     1 O1P
xxCONECT      H2     1 O2P
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 CE1
CONECT      H6     1 CE1
CONECT      H7     1 CE1
CONECT      H8     1 CE2
CONECT      H9     1 CE2
CONECT      H10    1 CE2
CONECT      H11    1 C3
CONECT      H12    1 O3
CONECT      H13    1 N5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 N9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H25    1 C15
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      O1     1 P
END   
HET    7V9             56
HETNAM     7V9 ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphon
HETNAM   2 7V9 ooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-ca
HETNAM   3 7V9 rbothioate
FORMUL      7V9    C17 H26 N3 O8 P1 S1

RESIDUE   7VA     47
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C17    3 C16  N18  N21
CONECT      C20    3 C19  N21  C25
CONECT      C22    3 C19  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C26    4 N18  H5   H6   H7
CONECT      C28    4 O27  H8   H9   H10
CONECT      N01    3 C02  C05  H11
CONECT      C02    3 N01  C03  O07
CONECT      C03    4 C02  S04  C08  H19
CONECT      S04    2 C03  C05
CONECT      C05    3 N01  S04  O06
CONECT      O06    1 C05
CONECT      O07    1 C02
CONECT      C08    4 C03  C09  H12  H13
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C09  H15
CONECT      O15    2 C12  C16
CONECT      C16    4 C17  O15  H16  H17
CONECT      N18    3 C17  C26  C19
CONECT      C19    3 C20  C22  N18
CONECT      N21    2 C17  C20
CONECT      C23    3 C22  C24  O27
CONECT      C25    3 C20  C24  H18
CONECT      O27    2 C28  C23
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 N01
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C25
CONECT      H19    1 C03
END   
HET    7VA             47
HETNAM     7VA (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)me
HETNAM   2 7VA thoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
FORMUL      7VA    C20 H19 N3 O4 S1

RESIDUE   7VB     74
CONECT      C1     3 C2   C6   H1
CONECT      C11    4 C12  C30  N10  H2
CONECT      C12    3 C11  N13  O33
CONECT      C14    4 C15  C34  N13  H3
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C8   N16  H4
CONECT      C19    4 C17  C20  H5   H6
CONECT      C2     3 C1   C3   H7
CONECT      C20    4 C19  C21  C24  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  N23  H11  H12
CONECT      C24    3 C20  N23  O26
CONECT      C3     3 C2   C4   H13
CONECT      C30    4 C11  C31  C32  H14
CONECT      C31    4 C30  H15  H16  H17
CONECT      C32    4 C30  H18  H19  H20
CONECT      C34    4 C14  C35  H21  H22
CONECT      C35    3 C34  C36  C37
CONECT      C36    4 C35  H23  H24  H25
CONECT      C37    3 C35  H26  H27
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H28
CONECT      C6     3 C1   C5   H29
CONECT      C7     4 C4   O8   H30  H31
CONECT      C8     4 C17  O9   H32  H33
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H34
CONECT      N13    3 C12  C14  H35
CONECT      N16    3 C15  C17  H36
CONECT      N23    3 C22  C24  H37
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      O9     2 C8   H38
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C2
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C3
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 N10
CONECT      H35    1 N13
CONECT      H36    1 N16
CONECT      H37    1 N23
CONECT      H38    1 O9
END   
HET    7VB             74
HETNAM     7VB N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3
HETNAM   2 7VB S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-no
HETNAM   3 7VB rvalinamide
FORMUL      7VB    C26 H38 N4 O6

RESIDUE   7VC     35
CONECT      C4     3 C3   N    H1
CONECT      C5     3 C6   C2   C9
CONECT      C6     3 C5   C7   H2
CONECT      C10    3 C8   C9   H3
CONECT      C1     3 C14  N    C
CONECT      C2     3 C5   C3   C
CONECT      C11    4 C7   H4   H5   H6
CONECT      C12    3 C    C13  H7
CONECT      C14    3 C1   C15  H8
CONECT      C16    4 O    H9   H10  H11
CONECT      O1     2 C8   H12
CONECT      C8     3 C10  O1   C7
CONECT      C7     3 C6   C11  C8
CONECT      C9     3 C5   C10  H13
CONECT      C3     3 C4   C2   H14
CONECT      N      2 C4   C1
CONECT      C      3 C1   C2   C12
CONECT      C13    3 C12  C15  H15
CONECT      C15    3 C14  C13  O
CONECT      O      2 C16  C15
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 O1
CONECT      H13    1 C9
CONECT      H14    1 C3
CONECT      H15    1 C13
END   
HET    7VC             35
HETNAM     7VC 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
FORMUL      7VC    C17 H15 N1 O2

RESIDUE   7VD     15
CONECT      P1     4 C1   O2   O3   O4
CONECT      C1     4 P1   C6   H1   H2
CONECT      O2     2 P1   H3
CONECT      O3     1 P1
CONECT      O4     2 P1   H4
CONECT      C6     3 C1   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   H5   H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C1
xxCONECT      H3     1 O2
xxCONECT      H4     1 O4
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
END   
HET    7VD             15
HETNAM     7VD (2-oxopropyl)phosphonic acid
FORMUL      7VD    C3 H7 O4 P1

RESIDUE   7VE     74
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   C2   C9
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C3   C1   C7
CONECT      O1     2 C16  C18
CONECT      C5     3 C4   C6   H2
CONECT      O2     2 C15  C18
CONECT      C6     3 C1   C5   O4
CONECT      C7     3 C2   N1   H3
CONECT      N1     3 C7   C8   C10
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C3   C8   H4
CONECT      C10    4 N1   C11  H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  C17
CONECT      C14    3 C12  C15  H9
CONECT      C15    3 O2   C14  C16
CONECT      C16    3 O1   C15  C17
CONECT      C17    3 C13  C16  H10
CONECT      C18    4 O1   O2   H11  H30
CONECT      O3     2 C1   C20
CONECT      O4     2 C6   C19
CONECT      C19    4 O4   H12  H13  H14
CONECT      C20    4 O3   C21  H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  N2   H19  H20
CONECT      N2     3 C22  N3   C24
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   C23
CONECT      C23    3 N4   C24  C25
CONECT      C24    3 N2   C23  H21
CONECT      C25    4 C23  O5   H22  H23
CONECT      O5     2 C25  C26
CONECT      C26    3 O5   C27  C31
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C28  C30  S1
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C26  C30  H27
CONECT      S1     4 C29  O6   O7   N5
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N5     3 S1   H28  H29
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 N5
CONECT      H29    1 N5
CONECT      H30    1 C18
END   
HET    7VE             74
HETNAM     7VE 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.
HETNAM   2 7VE 8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8
HETNAM   3 7VE ,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]metho
HETNAM   4 7VE xy]benzenesulfonamide
FORMUL      7VE    C31 H30 N5 O7 S

RESIDUE   7VF     32
CONECT      O1     2 C8   H1
CONECT      C8     3 O1   C7   C10
CONECT      C7     3 C8   C11  C6
CONECT      C11    4 C7   H2   H3   H4
CONECT      C6     3 C7   C5   H5
CONECT      C10    3 C8   C9   H6
CONECT      C9     3 C10  C5   H7
CONECT      C5     3 C6   C9   C2
CONECT      C2     3 C5   C3   C
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   N    H9
CONECT      N      2 C4   C1
CONECT      C      3 C2   C12  C1
CONECT      C12    3 C    C13  H10
CONECT      C13    3 C12  C15  H11
CONECT      C15    3 C13  O    C14
CONECT      O      2 C15  H12
CONECT      C14    3 C15  C1   H13
CONECT      C1     3 N    C    C14
CONECT      H1     1 O1
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 O
CONECT      H13    1 C14
END   
HET    7VF             32
HETNAM     7VF 4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
FORMUL      7VF    C16 H13 N1 O2

RESIDUE   7VG     32
CONECT      C01    3 C02  C06  B01
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  CL1
CONECT      C04    3 C03  C05  C07
CONECT      O04    2 B01  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C11    3 C12  C10  O02
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  O01
CONECT      C14    3 C13  C09  H6
CONECT      C07    3 C04  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C14  C08  C10
CONECT      C10    3 C11  C09  H9
CONECT      O01    2 C13  H10
CONECT      O02    2 C11  H11
CONECT      O03    2 B01  H12
CONECT      CL1    1 C03
CONECT      B01    3 C01  O04  O03
CONECT      H1     1 C02
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C10
CONECT      H10    1 O01
CONECT      H11    1 O02
CONECT      H12    1 O03
END   
HET    7VG             32
HETNAM     7VG {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}
HETNAM   2 7VG boronic acid
FORMUL      7VG    C14 H12 B1 Cl1 O4

RESIDUE   7VH     81
CONECT      C14    4 C13  C15  H1   H2
CONECT      C11    3 C09  C25  N12
CONECT      C13    4 C14  N12  H3   H4
CONECT      C02    3 C03  C30  CL1
CONECT      C03    3 C02  N04  H5
CONECT      C05    3 N04  N06  N29
CONECT      C07    3 C08  C26  N06
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C11  C08  CL2
CONECT      C15    4 C14  C23  N16  H7
CONECT      C17    4 C18  N16  H8   H9
CONECT      C18    4 C17  N19  H10  H11
CONECT      C20    4 N19  H12  H13  H14
CONECT      C21    4 C22  N19  H15  H16
CONECT      C22    4 C21  N16  H17  H18
CONECT      C23    4 C15  C24  H19  H20
CONECT      C24    4 C23  N12  H21  H22
CONECT      C25    3 C11  C26  H23
CONECT      C26    3 C07  C25  O27
CONECT      C28    4 O27  H24  H25  H26
CONECT      C30    3 C02  C31  N29
CONECT      C31    3 C30  C32  C44
CONECT      C32    3 C31  N33  H27
CONECT      C36    4 C37  S34  H28  H29
CONECT      C37    4 C36  H30  H31  H32
CONECT      C39    3 C40  C44  N33
CONECT      C40    3 C39  C41  H33
CONECT      C41    3 C40  C42  H34
CONECT      C42    3 C41  C43  H35
CONECT      C43    3 C42  C44  H36
CONECT      C44    3 C31  C39  C43
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  H37
CONECT      N12    3 C11  C13  C24
CONECT      N16    3 C15  C17  C22
CONECT      N19    3 C18  C20  C21
CONECT      N29    2 C05  C30
CONECT      N33    3 C32  C39  S34
CONECT      O27    2 C26  C28
CONECT      O35    1 S34
CONECT      O38    1 S34
CONECT      S34    4 C36  N33  O35  O38
CONECT      CL1    1 C02
CONECT      CL2    1 C09
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C03
CONECT      H6     1 C08
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C32
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 C42
CONECT      H36    1 C43
CONECT      H37    1 N06
END   
HET    7VH             81
HETNAM     7VH 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpipe
HETNAM   2 7VH razin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylind
HETNAM   3 7VH ol-3-yl)pyrimidin-2-amine
FORMUL      7VH    C31 H37 Cl2 N7 O3 S1

RESIDUE   7VI     74
CONECT      N      3 C7   C8   H1
CONECT      C      3 C1   C5   H2
CONECT      O      2 C6   C7
CONECT      C1     3 C    C2   H3
CONECT      C10    4 C11  C12  C8   H4
CONECT      C11    4 C10  H5   H6   H7
CONECT      C12    4 C10  H8   H9   H10
CONECT      C13    4 C14  C15  N1   H11
CONECT      C14    3 C13  N2   O3
CONECT      C15    4 C13  C16  H12  H13
CONECT      C16    4 C15  C24  C25  H14
CONECT      C17    4 C18  C19  N2   H15
CONECT      C18    4 C17  O5   H16  H17
CONECT      C19    4 C17  C20  H18  H19
CONECT      C2     3 C1   C3   H20
CONECT      C20    4 C19  C21  C23  H21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  N3   H24  H25
CONECT      C23    3 C20  N3   O4
CONECT      C24    4 C16  C25  H26  H27
CONECT      C25    4 C16  C24  H28  H29
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H31
CONECT      C6     4 O    C4   H32  H33
CONECT      C7     3 N    O    O1
CONECT      C8     4 N    C10  C9   H34
CONECT      C9     3 C8   N1   O2
CONECT      N1     3 C13  C9   H35
CONECT      N2     3 C14  C17  H36
CONECT      N3     3 C22  C23  H37
CONECT      O1     1 C7
CONECT      O2     1 C9
CONECT      O3     1 C14
CONECT      O4     1 C23
CONECT      O5     2 C18  H38
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C2
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C3
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H34    1 C8
CONECT      H35    1 N1
CONECT      H36    1 N2
CONECT      H37    1 N3
CONECT      H38    1 O5
END   
HET    7VI             74
HETNAM     7VI N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1
HETNAM   2 7VI -hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-al
HETNAM   3 7VI aninamide
FORMUL      7VI    C26 H38 N4 O6

RESIDUE   7VJ     19
CONECT      N3     2 O2   C2
CONECT      O2     1 N3
CONECT      C2     3 N3   C1   C3
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   C5   H1
CONECT      C5     4 N2   H2   H3   H4
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N5   N4
CONECT      N5     3 C4   H5   H6
CONECT      N4     3 C4   C3   H7
CONECT      C3     3 C2   N4   O1
CONECT      O1     1 C3
CONECT      H1     1 N2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H7     1 N4
END   
HET    7VJ             19
HETSYN     7VJ 6-METHYLAMINO-5-NITROSOISOCYTOSINE
HETNAM     7VJ 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
FORMUL      7VJ    C5 H7 N5 O2

RESIDUE   7VK     57
CONECT      O1     1 C
CONECT      C7     3 O2   C8   N
CONECT      O2     1 C7
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   N
CONECT      C1     3 C6   C2   C
CONECT      C2     3 C3   C1   H
CONECT      O3     2 C11  C12
CONECT      C8     3 C7   C9   C27
CONECT      O4     1 C16
CONECT      C9     3 C8   C10  H5
CONECT      N      3 C7   C6   H4
CONECT      C      3 O1   C1   O
CONECT      O      2 C    H18
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 O3   C10  C26
CONECT      C12    3 O3   C13  C25
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 O4   C15  N1
CONECT      C17    3 C18  C22  N1
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C17  C21  C23
CONECT      C23    3 C22  O5   O6
CONECT      C24    3 C15  C25  H14
CONECT      C25    3 C12  C24  H15
CONECT      C26    3 C11  C27  H16
CONECT      C27    3 C8   C26  H17
CONECT      N1     3 C16  C17  H9
CONECT      O5     1 C23
CONECT      O6     2 C23  H19
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H      1 C2
CONECT      H5     1 C9
CONECT      H4     1 N
CONECT      H18    1 O
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H9     1 N1
CONECT      H19    1 O6
END   
HET    7VK             57
HETNAM     7VK 2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]car
HETNAM   2 7VK bonylamino]benzoic acid
FORMUL      7VK    C28 H20 N2 O7

RESIDUE   7VL     31
CONECT      C10    3 C8   C9   H1
CONECT      C11    4 C7   H2   H3   H4
CONECT      C12    3 C13  C    H5
CONECT      C13    3 C12  C15  H6
CONECT      C14    3 C15  C1   H7
CONECT      C15    3 C13  C14  CL
CONECT      C1     3 C14  C    N
CONECT      C2     3 C3   C5   C
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   N    H9
CONECT      C5     3 C2   C6   C9
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C11  C6   C8
CONECT      C8     3 C10  C7   O
CONECT      C9     3 C10  C5   H11
CONECT      CL     1 C15
CONECT      C      3 C12  C1   C2
CONECT      N      2 C1   C4
CONECT      O      2 C8   H12
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 O
END   
HET    7VL             31
HETNAM     7VL 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
FORMUL      7VL    C16 H12 Cl1 N1 O1

RESIDUE   7VM     68
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C26  H3
CONECT      C6     3 C5   N2   C25
CONECT      N1     3 C3   C27  C2
CONECT      C7     3 C8   N2   H5
CONECT      C8     3 C7   C9   H6
CONECT      N2     2 C6   C7
CONECT      C9     3 C8   C10  C25
CONECT      C10    4 C9   N3   H7   H8
CONECT      C11    4 N3   H9   H10  H11
CONECT      C12    3 N3   C13  O1
CONECT      N3     3 C10  C11  C12
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      O1     1 C12
CONECT      C24    3 C13  C17  H14
CONECT      C17    3 C24  O    C16
CONECT      O      2 C17  C18
CONECT      C18    3 O    C23  C19
CONECT      C23    3 C18  C22  H15
CONECT      C22    3 C23  C21  H16
CONECT      C21    3 C22  C20  H17
CONECT      C20    3 C21  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C16    3 C15  C17  H20
CONECT      C25    3 C6   C9   H21
CONECT      C3     4 C4   N1   H22  H23
CONECT      C26    4 C5   C27  H24  H25
CONECT      C27    4 N1   C26  H26  H27
CONECT      C2     4 N1   C1   H28  H29
CONECT      C1     4 C2   N    H30  H31
CONECT      N      3 C1   C    H32
CONECT      C      4 N    H34  H35  H36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C24
CONECT      H15    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C16
CONECT      H21    1 C25
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C2
CONECT      H29    1 C2
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 N
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C
END   
HET    7VM             68
HETNAM     7VM N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}
HETNAM   2 7VM pyridin-4-yl)methyl]-3-phenoxybenzamide
FORMUL      7VM    C28 H34 N4 O2

RESIDUE   7VO     47
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      C5A    4 C5   O4P  H1   H2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H3
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H4   H5   H6
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N    H7   H8
CONECT      N      3 C4A  CA   H9
CONECT      CA     4 N    CB   C    H11
CONECT      CB     4 CA   CG2  CG1  H12
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H13
CONECT      OXT    1 C
CONECT      O3P    2 P    H14
CONECT      O1P    1 P
CONECT      O2P    2 P    H15
CONECT      O4P    2 P    C5A
CONECT      O3     2 C3   H16
CONECT      CG2    4 CB   H17  H18  H19
CONECT      CG1    4 CB   CD1  H20  H21
CONECT      CD1    4 CG1  H22  H23  H24
CONECT      H1     1 C5A
CONECT      H2     1 C5A
CONECT      H3     1 C6
CONECT      H4     1 C2A
CONECT      H5     1 C2A
CONECT      H6     1 C2A
CONECT      H7     1 C4A
CONECT      H8     1 C4A
CONECT      H9     1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 O
xxCONECT      H14    1 O3P
xxCONECT      H15    1 O2P
CONECT      H16    1 O3
CONECT      H17    1 CG2
CONECT      H18    1 CG2
CONECT      H19    1 CG2
CONECT      H20    1 CG1
CONECT      H21    1 CG1
CONECT      H22    1 CD1
CONECT      H23    1 CD1
CONECT      H24    1 CD1
END   
HET    7VO             47
HETNAM     7VO (2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonoox
HETNAM   2 7VO ymethyl)pyridin-4-yl]methylamino]pentanoic acid
FORMUL      7VO    C14 H23 N2 O7 P1

RESIDUE   7VP     22
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    3 C01  C03  N12
CONECT      C03    3 C02  N04 H031
CONECT      N04    3 C03  C05 H041
CONECT      C05    3 N04  C06  N12
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      N12    2 C02  C05
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H041    1 N04
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
END   
HET    7VP             22
HETNAM     7VP 4-methyl-2-phenyl-1H-imidazole
FORMUL      7VP    C10 H10 N2

RESIDUE   7VQ     74
CONECT      N      3 C7   C8   H1
CONECT      C      3 C1   C5   H2
CONECT      O      2 C6   C7
CONECT      C1     3 C    C2   H3
CONECT      C10    4 C11  C12  C8   H4
CONECT      C11    4 C10  H5   H6   H7
CONECT      C12    4 C10  H8   H9   H10
CONECT      C13    4 C14  C15  N1   H11
CONECT      C14    3 C13  N2   O4
CONECT      C15    4 C13  C16  H12  H13
CONECT      C16    3 C15  C19  O3
CONECT      C17    3 C18  O3   H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C16  C18  H16
CONECT      C2     3 C1   C3   H17
CONECT      C20    4 C21  C22  N2   H18
CONECT      C21    4 C20  O6   H19  H20
CONECT      C22    4 C20  C23  H21  H22
CONECT      C23    4 C22  C24  C26  H23
CONECT      C24    4 C23  C25  H24  H25
CONECT      C25    4 C24  N3   H26  H27
CONECT      C26    3 C23  N3   O5
CONECT      C3     3 C2   C4   H28
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H29
CONECT      C6     4 O    C4   H30  H31
CONECT      C7     3 N    O    O1
CONECT      C8     4 N    C10  C9   H32
CONECT      C9     3 C8   N1   O2
CONECT      N1     3 C13  C9   H33
CONECT      N2     3 C14  C20  H34
CONECT      N3     3 C25  C26  H35
CONECT      O1     1 C7
CONECT      O2     1 C9
CONECT      O3     2 C16  C17
CONECT      O4     1 C14
CONECT      O5     1 C26
CONECT      O6     2 C21  H36
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C3
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C8
CONECT      H33    1 N1
CONECT      H34    1 N2
CONECT      H35    1 N3
CONECT      H36    1 O6
END   
HET    7VQ             74
HETNAM     7VQ N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-
HETNAM   2 7VQ hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-ala
HETNAM   3 7VQ ninamide
FORMUL      7VQ    C27 H36 N4 O7

RESIDUE   7VR     57
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    4 CAA  OAV HAL1 HAL2
CONECT      OAV    2 CAL  NAT
CONECT      NAT    2 OAV  CAC
CONECT      CAC    3 NAT  CAY  HAC
CONECT      CAY    3 CAC  CAI  CAH
CONECT      CAI    3 CAY  CAK  HAI
CONECT      CAK    3 CAI  CAZ  HAK
CONECT      CAH    3 CAY  CAJ  HAH
CONECT      CAJ    3 CAH  CAZ  HAJ
CONECT      CAZ    3 CAK  CAJ  OAW
CONECT      OAW    2 CAZ  CAP
CONECT      CAP    4 OAW  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAO HAM1 HAM2
CONECT      CAO    4 CAM  CAQ HAO1 HAO2
CONECT      CAQ    4 CAO  NBB HAQ1 HAQ2
CONECT      NBB    3 CAQ  CAX  CAR
CONECT      CAX    3 NBB  OAB  NBC
CONECT      OAB    1 CAX
CONECT      CAR    4 NBB  CAS HAR1 HAR2
CONECT      CAS    4 CAR  NBC HAS1 HAS2
CONECT      NBC    3 CAX  CAS  CBA
CONECT      CBA    3 NBC  CAF  CAG
CONECT      CAF    3 CBA  CAD  HAF
CONECT      CAD    3 CAF  NAU  HAD
CONECT      NAU    2 CAD  CAE
CONECT      CAE    3 NAU  CAG  HAE
CONECT      CAG    3 CBA  CAE  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    7VR             57
HETNAM     7VR 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)o
HETNAM   2 7VR xy)benzaldehyde O-ethyl oxime
FORMUL      7VR    C22 H28 N4 O3

RESIDUE   7VS     21
CONECT      N01    3 N02  H1   H2
CONECT      N02    2 N01  C03
CONECT      C03    3 N02  C04  C12
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  N06  H5
CONECT      N06    3 C05  C07  H3
CONECT      C07    3 N06  C08  C12
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C03  C07  C11
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H3     1 N06
END   
HET    7VS             21
HETNAM     7VS (4E)-4-hydrazinylidene-1,4-dihydroquinoline
FORMUL      7VS    C9 H9 N3

RESIDUE   7VT     44
CONECT      N1     3 C6   S    H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   S    C1
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N2   H4
CONECT      C10    4 C9   H5   H6   H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    4 C16  O3   H9   H10
CONECT      O2     1 S
CONECT      S      4 N1   C5   O2   O1
CONECT      O1     1 S
CONECT      C11    3 C6   C9   H11
CONECT      C9     3 C10  C11  N2
CONECT      N2     2 C8   C9
CONECT      C1     3 C5   O    N
CONECT      O      2 C1   C
CONECT      C      4 O    H12  H13  H14
CONECT      C3     3 C4   C2   C12
CONECT      C2     3 C3   N    H15
CONECT      N      2 C1   C2
CONECT      C12    3 C13  C3   C16
CONECT      C16    4 C15  C12  H16  H17
CONECT      O3     2 C15  C14
CONECT      C14    4 C13  O3   H18  H19
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C11
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C2
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C14
END   
HET    7VT             44
HETSYN     7VT 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-(2-meth
HETSYN   2 7VT ylpyridin-4-yl)pyridine-3-sulfonamide
HETNAM     7VT 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyri
HETNAM   2 7VT din-4-yl]pyridine-3-sulfonamide
FORMUL      7VT    C17 H19 N3 O4 S1

RESIDUE   7VV     47
CONECT      C1     3 C2   C6   H24
CONECT      C2     3 C1   C3   O22
CONECT      C3     3 C2   C4   H25
CONECT      C11    4 C12  C10  H33  H32
CONECT      C12    4 C11  C13  H35  H34
CONECT      C13    3 C12  C15  N14
CONECT      C15    3 C13  C18  N16
CONECT      C17    3 N14  N16  N21
CONECT      C18    4 C15  C19  C20  H36
CONECT      C19    4 C18  H39  H38  H37
CONECT      C20    4 C18  H42  H41  H40
CONECT      C23    4 O22  H47  H46  H45
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H26
CONECT      F7     1 C5
CONECT      C8     4 C4   C10  H28  H27
CONECT      C9     4 C10  N14  H30  H29
CONECT      C10    4 C11  C8   C9   H31
CONECT      N14    3 C13  C17  C9
CONECT      N16    2 C15  C17
CONECT      N21    3 C17  H43  H44
CONECT      O22    2 C2   C23
CONECT      H24    1 C1
CONECT      H25    1 C3
CONECT      H33    1 C11
CONECT      H32    1 C11
CONECT      H35    1 C12
CONECT      H34    1 C12
CONECT      H36    1 C18
CONECT      H39    1 C19
CONECT      H38    1 C19
CONECT      H37    1 C19
CONECT      H42    1 C20
CONECT      H41    1 C20
CONECT      H40    1 C20
CONECT      H47    1 C23
CONECT      H46    1 C23
CONECT      H45    1 C23
CONECT      H26    1 C6
CONECT      H28    1 C8
CONECT      H27    1 C8
CONECT      H30    1 C9
CONECT      H29    1 C9
CONECT      H31    1 C10
CONECT      H43    1 N21
CONECT      H44    1 N21
END   
HET    7VV             47
HETNAM     7VV (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-y
HETNAM   2 7VV l)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
FORMUL      7VV    C18 H24 F1 N3 O1

RESIDUE   7VW     89
CONECT      N      3 C7   C8   H1
CONECT      C      3 C1   C5   H2
CONECT      O      2 C6   C7
CONECT      C1     3 C    C2   H3
CONECT      C10    4 C11  C8   O2   H4
CONECT      C11    4 C10  H5   H6   H7
CONECT      C12    4 C13  C14  N1   H8
CONECT      C13    3 C12  N2   O4
CONECT      C14    4 C12  C15  H9   H10
CONECT      C15    4 C14  C27  C28  C29
CONECT      C16    4 C17  C18  N2   H11
CONECT      C17    4 C16  O6   H12  H13
CONECT      C18    4 C16  C19  H14  H15
CONECT      C19    4 C18  C20  C22  H16
CONECT      C2     3 C1   C3   H17
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 C20  N3   H20  H47
CONECT      C22    3 C19  N3   O5
CONECT      C23    4 C24  C25  C26  O2
CONECT      C24    4 C23  H21  H22  H23
CONECT      C25    4 C23  H24  H25  H26
CONECT      C26    4 C23  H27  H28  H29
CONECT      C27    4 C15  H30  H31  H32
CONECT      C28    4 C15  H33  H34  H35
CONECT      C29    4 C15  H36  H37  H38
CONECT      C3     3 C2   C4   H39
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H40
CONECT      C6     4 O    C4   H41  H42
CONECT      C7     3 N    O    O1
CONECT      C8     4 N    C10  C9   H43
CONECT      C9     3 C8   N1   O3
CONECT      N1     3 C12  C9   H44
CONECT      N2     3 C13  C16  H45
CONECT      N3     3 C21  C22  H48
CONECT      O1     1 C7
CONECT      O2     2 C10  C23
CONECT      O3     1 C9
CONECT      O4     1 C13
CONECT      O5     1 C22
CONECT      O6     2 C17  H46
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C29
CONECT      H39    1 C3
CONECT      H40    1 C5
CONECT      H41    1 C6
CONECT      H42    1 C6
CONECT      H43    1 C8
CONECT      H44    1 N1
CONECT      H45    1 N2
CONECT      H46    1 O6
CONECT      H47    1 C21
CONECT      H48    1 N3
END   
HET    7VW             89
HETNAM     7VW N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)
HETNAM   2 7VW -1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-
HETNAM   3 7VW methyl-L-leucinamide
FORMUL      7VW    C30 H48 N4 O7

RESIDUE   7VX     76
CONECT      O2     1 C
CONECT      C      3 O2   C3   C1
CONECT      C3     4 C    C4   C5   H1
CONECT      C4     4 C3   H2   H3   H4
CONECT      C5     4 C3   C27  C6   H5
CONECT      C27    4 C5   C2   C28  C26
CONECT      C2     4 C27  C1   H6   H7
CONECT      C1     4 C    C2   H8   H9
CONECT      C28    4 C27  H10  H11  H12
CONECT      C26    4 C27  C8   C25  H13
CONECT      C8     4 C26  C9   C7   C10
CONECT      C9     4 C8   H14  H15  H16
CONECT      C7     4 C8   C6   H17  H18
CONECT      C6     4 C5   C7   H19  H20
CONECT      C25    4 C26  C24  H21  H22
CONECT      C24    3 C25  C23  H23
CONECT      C23    3 C24  C10  C22
CONECT      C10    4 C8   C23  C11  C12
CONECT      C11    4 C10  H24  H25  H26
CONECT      C22    4 C23  C14  C21  H27
CONECT      C14    4 C22  C15  C13  C16
CONECT      C15    3 C14  O1   O
CONECT      O1     2 C15  H28
CONECT      O      1 C15
CONECT      C13    4 C14  C12  H29  H30
CONECT      C12    4 C10  C13  H31  H32
CONECT      C21    4 C22  C18  H33  H34
CONECT      C18    4 C21  C20  C19  C17
CONECT      C20    4 C18  H35  H36  H37
CONECT      C19    4 C18  H38  H39  H40
CONECT      C17    4 C18  C16  H41  H42
CONECT      C16    4 C14  C17  H43  H44
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C26
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C24
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C22
CONECT      H28    1 O1
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C12
CONECT      H32    1 C12
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C17
CONECT      H42    1 C17
CONECT      H43    1 C16
CONECT      H44    1 C16
END   
HET    7VX             76
HETNAM     7VX (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexa
HETNAM   2 7VX methyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,
HETNAM   3 7VX 14b-tetradecahydropicene-4a-carboxylic acid
FORMUL      7VX    C29 H44 O3

RESIDUE   7VY     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C11    4 C10  N12  H4   H5
CONECT      C13    4 C8   N12  H6   H7
CONECT      C15    4 O14  H8   H9   H10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C1   C5   O14
CONECT      C7     4 C4   C8   H12  H13
CONECT      C8     4 C13  C7   C9   H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C11  C9   H17  H18
CONECT      N12    3 C11  C13  H19
CONECT      O14    2 C15  C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C5
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N12
END   
HET    7VY             34
HETNAM     7VY (3R)-3-[(3-methoxyphenyl)methyl]piperidine
FORMUL      7VY    C13 H19 N1 O1

RESIDUE   7VZ     40
CONECT      CL     1 C10
CONECT      C10    3 CL   C11  C9
CONECT      C11    3 C10  C14  C12
CONECT      C14    3 C11  O16  O15
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  H1   H2   H3
CONECT      O15    1 C14
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C9   C7   S21
CONECT      C7     3 C8   S4   C12
CONECT      S4     4 C7   O6   N1   O5
CONECT      O6     1 S4
CONECT      N1     3 S4   H5   H6
CONECT      O5     1 S4
CONECT      C12    3 C11  C7   H7
CONECT      S21    2 C8   C22
CONECT      C22    4 S21  C23  C27  H8
CONECT      C23    4 C22  C24  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C25    4 C24  C26  H13  H14
CONECT      C26    4 C25  C27  H15  H16
CONECT      C27    4 C22  C26  H17  H18
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C9
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 C12
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
END   
HET    7VZ             40
HETNAM     7VZ methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-ben
HETNAM   2 7VZ zoate
FORMUL      7VZ    C14 H18 Cl1 N1 O4 S2

RESIDUE   7W0     55
CONECT      OAO    2 CAN  H1
CONECT      CAN    3 OAO  OAP  CAM
CONECT      OAP    1 CAN
CONECT      CAM    4 CAN  OAK  H2   H3
CONECT      OAK    2 CAM  CAA
CONECT      CAA    3 OAK  CAB  CAF
CONECT      CAB    3 CAA  CAC  H4
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAD    3 CAC  CAE  H6
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAI    3 CAF  CAL  CAH
CONECT      CAL    3 CAI  OAS  CAQ
CONECT      OAS    1 CAL
CONECT      CAQ    3 CAL  OAT  NAR
CONECT      OAT    1 CAQ
CONECT      NAR    3 CAQ  H7   H8
CONECT      CAH    3 CAI  CAJ  NAG
CONECT      CAJ    4 CAH  H9   H10  H11
CONECT      NAG    3 CAE  CAH  CAU
CONECT      CAU    4 NAG  CAV  H12  H13
CONECT      CAV    3 CAU  CAW  CBA
CONECT      CAW    3 CAV  CAX  H14
CONECT      CAX    3 CAW  CAY  H15
CONECT      CAY    3 CAX  CAZ  H16
CONECT      CAZ    3 CAY  CBA  H17
CONECT      CBA    3 CAV  CAZ  CBB
CONECT      CBB    3 CBA  CBC  CBG
CONECT      CBC    3 CBB  CBD  H18
CONECT      CBD    3 CBC  CBE  H19
CONECT      CBE    3 CBD  CBF  H20
CONECT      CBF    3 CBE  CBG  H21
CONECT      CBG    3 CBB  CBF  H22
CONECT      H1     1 OAO
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 NAR
CONECT      H8     1 NAR
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAW
CONECT      H15    1 CAX
CONECT      H16    1 CAY
CONECT      H17    1 CAZ
CONECT      H18    1 CBC
CONECT      H19    1 CBD
CONECT      H20    1 CBE
CONECT      H21    1 CBF
CONECT      H22    1 CBG
END   
HET    7W0             55
HETNAM     7W0 2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4
HETNAM   2 7W0 -yl]oxyethanoic acid
FORMUL      7W0    C26 H22 N2 O5

RESIDUE   7W1     22
CONECT      C11    3 C02  C10  N12
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C11  C01  C03
CONECT      C03    3 C02  N04 H031
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C11  C05  C09
CONECT      N12    3 C11 H121 H122
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    7W1             22
HETNAM     7W1 3-methylquinolin-4-amine
FORMUL      7W1    C10 H10 N2

RESIDUE   7W3     48
CONECT      OAO    1 CAN
CONECT      CAN    3 OAO  OAP  CAM
CONECT      OAP    2 CAN  H1
CONECT      CAM    4 CAN  OAL  H2   H3
CONECT      OAL    2 CAM  CAF
CONECT      CAF    3 OAL  CAA  CAE
CONECT      CAA    3 CAF  CAB  H4
CONECT      CAB    3 CAA  CAC  H5
CONECT      CAC    3 CAB  CAD  H6
CONECT      CAD    3 CAC  CAE  NAG
CONECT      CAE    3 CAF  CAD  CAI
CONECT      CAI    3 CAE  CAK  CAH
CONECT      CAK    3 CAI  OAS  CAQ
CONECT      OAS    1 CAK
CONECT      CAQ    3 CAK  OAT  NAR
CONECT      OAT    1 CAQ
CONECT      NAR    3 CAQ  H7   H8
CONECT      CAH    3 CAI  CAJ  NAG
CONECT      CAJ    4 CAH  H9   H10  H11
CONECT      NAG    3 CAD  CAH  CAU
CONECT      CAU    4 NAG  CAV  H12  H13
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CBA    3 CAV  CAZ  H14
CONECT      CAZ    3 CBA  CAY  H15
CONECT      CAY    3 CAZ  CAX  H16
CONECT      CAX    3 CAY  CAW  H17
CONECT      CAW    3 CAV  CAX  CBB
CONECT      CBB    4 CAW  FBD  FBE  FBC
CONECT      FBD    1 CBB
CONECT      FBE    1 CBB
CONECT      FBC    1 CBB
CONECT      H1     1 OAP
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 NAR
CONECT      H8     1 NAR
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CBA
CONECT      H15    1 CAZ
CONECT      H16    1 CAY
CONECT      H17    1 CAX
END   
HET    7W3             48
HETNAM     7W3 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]met
HETNAM   2 7W3 hyl]indol-4-yl]oxyethanoic acid
FORMUL      7W3    C21 H17 F3 N2 O5

RESIDUE   7W4     20
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  N03  C10
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N09
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  N09  H7
CONECT      N09    3 C04  C08  C10
CONECT      C10    3 C02  N09  N11
CONECT      N11    3 C10  H8   H9
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 N11
CONECT      H9     1 N11
END   
HET    7W4             20
HETNAM     7W4 2-methylimidazo[1,2-a]pyridin-3-amine
FORMUL      7W4    C8 H9 N3

RESIDUE   7W5     82
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C30  H2   H3   H4
CONECT      C11    4 C12  C30  N10  H5
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C35  H6   H7   H8
CONECT      C14    4 C15  C34  N13  H9
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C8   N16  H10
CONECT      C19    4 C17  C20  H11  H12
CONECT      C2     3 C1   C3   H13
CONECT      C20    4 C19  C21  C24  H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  N23  H17  H43
CONECT      C24    3 C20  N23  O26
CONECT      C3     3 C2   C4   H18
CONECT      C30    4 C10  C11  C31  C32
CONECT      C31    4 C30  H19  H20  H21
CONECT      C32    4 C30  H22  H23  H24
CONECT      C34    4 C14  C35  H25  H26
CONECT      C35    4 C13  C34  C36  C37
CONECT      C36    4 C35  H27  H28  H29
CONECT      C37    4 C35  H30  H31  H32
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C1   C5   H34
CONECT      C7     4 C4   O8   H35  H36
CONECT      C8     4 C17  O9   H37  H38
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H39
CONECT      N13    3 C12  C14  H40
CONECT      N16    3 C15  C17  H41
CONECT      N23    3 C22  C24  H44
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      O9     2 C8   H42
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C3
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 N10
CONECT      H40    1 N13
CONECT      H41    1 N16
CONECT      H42    1 O9
CONECT      H43    1 C22
CONECT      H44    1 N23
END   
HET    7W5             82
HETNAM     7W5 N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydr
HETNAM   2 7W5 oxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-
HETNAM   3 7W5 L-leucinamide
FORMUL      7W5    C28 H44 N4 O6

RESIDUE   7W6     45
CONECT      OAM    1 CAL
CONECT      CAL    3 OAM  OAN  CAK
CONECT      OAN    2 CAL  H1
CONECT      CAK    4 CAL  OAJ  H2   H3
CONECT      OAJ    2 CAK  CAA
CONECT      CAA    3 OAJ  CAB  CAF
CONECT      CAB    3 CAA  CAC  H4
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAD    3 CAC  CAE  H6
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAI    3 CAF  CAO  CAH
CONECT      CAO    3 CAI  OAQ  CAP
CONECT      OAQ    1 CAO
CONECT      CAP    3 CAO  OAS  NAR
CONECT      OAS    1 CAP
CONECT      NAR    3 CAP  H7   H8
CONECT      CAH    3 CAI  CAT  NAG
CONECT      CAT    4 CAH  H9   H10  H11
CONECT      NAG    3 CAE  CAH  CAU
CONECT      CAU    4 NAG  CAV  H12  H13
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CBA    3 CAV  CAZ  H14
CONECT      CAZ    3 CBA  BRB  CAY
CONECT      BRB    1 CAZ
CONECT      CAY    3 CAZ  CAX  H15
CONECT      CAX    3 CAY  CAW  H16
CONECT      CAW    3 CAV  CAX  H17
CONECT      H1     1 OAN
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 NAR
CONECT      H8     1 NAR
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CBA
CONECT      H15    1 CAY
CONECT      H16    1 CAX
CONECT      H17    1 CAW
END   
HET    7W6             45
HETNAM     7W6 2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4
HETNAM   2 7W6 -yl]oxyethanoic acid
FORMUL      7W6    C20 H17 Br1 N2 O5

RESIDUE   7W7     38
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    4 C12  C16  C10  H3
CONECT      C12    4 C11  N13  H4   H5
CONECT      C14    4 C15  N13  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C11  C15  H10  H11
CONECT      C17    3 N13  N18  N19
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   O9
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   O9   H13  H19
CONECT      O9     2 C6   C8
CONECT      C10    4 C1   C11  H14  H15
CONECT      N13    3 C12  C14  C17
CONECT      N18    2 C17  H16
CONECT      N19    3 C17  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C4
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N18
CONECT      H17    1 N19
CONECT      H18    1 N19
CONECT      H19    1 C8
END   
HET    7W7             38
HETNAM     7W7 (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-ca
HETNAM   2 7W7 rboximidamide
FORMUL      7W7    C14 H19 N3 O2

RESIDUE   7W8     40
CONECT      C2     4 C3   H1   H2   N4
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C2   C4   C8
CONECT      C6     3 C5   C7   F
CONECT      C9     3 C10  C17  C7
CONECT      C14    2 C13  N1
CONECT      C13    3 C14  C12  C15
CONECT      C12    3 C13  C11  C16
CONECT      C11    3 C12  C10  H6
CONECT      C8     3 C3   C7   H7
CONECT      C15    3 C13  N2   N3
CONECT      N1     1 C14
CONECT      N2     3 C15  H8   H9
CONECT      N3     3 C15  C16  H10
CONECT      C16    3 C12  N3   C17
CONECT      C10    3 C9   C11  H11
CONECT      C17    3 C9   C16  H12
CONECT      C7     3 C6   C9   C8
CONECT      F      1 C6
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      N4     3 C2   C18  C19
CONECT      C18    4 N4   H3   H13  H14
CONECT      C19    4 N4   H15  H16  H17
CONECT      H3     1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    7W8             40
HETSYN     7W8 2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H
HETSYN   2 7W8 -indole-3-carbonitrile
HETNAM     7W8 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-pheny
HETNAM   2 7W8 l]-1H-indole-3-carbonitrile
FORMUL      7W8    C18 H17 F N4

RESIDUE   7W9     51
CONECT      OAM    1 CAL
CONECT      CAL    3 OAM  OAN  CAK
CONECT      OAN    2 CAL  H1
CONECT      CAK    4 CAL  OAJ  H2   H3
CONECT      OAJ    2 CAK  CAA
CONECT      CAA    3 OAJ  CAB  CAF
CONECT      CAB    3 CAA  CAC  H4
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAD    3 CAC  CAE  H6
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAI    3 CAF  CAO  CAH
CONECT      CAO    3 CAI  OAQ  CAP
CONECT      OAQ    1 CAO
CONECT      CAP    3 CAO  OAS  NAR
CONECT      OAS    1 CAP
CONECT      NAR    3 CAP  H7   H8
CONECT      CAH    3 CAI  CBE  NAG
CONECT      CBE    4 CAH  H9   H10  H11
CONECT      NAG    3 CAE  CAH  CAT
CONECT      CAT    4 NAG  CAU  H12  H13
CONECT      CAU    3 CAT  CAZ  CAV
CONECT      CAZ    3 CAU  CBD  CAY
CONECT      CBD    3 CAZ  CBC  H14
CONECT      CBC    3 CBD  CBB  H15
CONECT      CBB    3 CBC  CBA  H16
CONECT      CBA    3 CBB  CAY  H17
CONECT      CAY    3 CAZ  CBA  CAX
CONECT      CAX    3 CAY  CAW  H18
CONECT      CAW    3 CAX  CAV  H19
CONECT      CAV    3 CAU  CAW  H20
CONECT      H1     1 OAN
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 NAR
CONECT      H8     1 NAR
CONECT      H9     1 CBE
CONECT      H10    1 CBE
CONECT      H11    1 CBE
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CBD
CONECT      H15    1 CBC
CONECT      H16    1 CBB
CONECT      H17    1 CBA
CONECT      H18    1 CAX
CONECT      H19    1 CAW
CONECT      H20    1 CAV
END   
HET    7W9             51
HETNAM     7W9 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4
HETNAM   2 7W9 -yl]oxyethanoic acid
FORMUL      7W9    C24 H20 N2 O5

RESIDUE   7WA     17
CONECT      C10    3 C02  C06  N09
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 C10  N01  C03
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C10  C05  N07
CONECT      N07    3 C06  C08  H6
CONECT      C08    3 N07  N09  H7
CONECT      N09    2 C10  C08
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 N07
CONECT      H7     1 C08
END   
HET    7WA             17
HETNAM     7WA 1H-benzimidazol-4-amine
FORMUL      7WA    C7 H7 N3

RESIDUE   7WB     22
CONECT      NAH    3 CAC  CAK  HAH
CONECT      CAC    3 NAH  CAD  HAC
CONECT      CAD    3 CAC  SAJ  HAD
CONECT      SAJ    2 CAD  CAK
CONECT      CAK    3 NAH  SAJ  CAL
CONECT      CAL    3 CAK  CAN  CAE
CONECT      CAN    3 CAL  CAG  CAM
CONECT      CAG    3 CAN  CAB  HAG
CONECT      CAB    3 CAG  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAM  HAF
CONECT      CAM    3 CAN  CAF  NAI
CONECT      NAI    2 CAM  CAE
CONECT      CAE    3 CAL  NAI  HAE
CONECT      HAH    1 NAH
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
END   
HET    7WB             22
HETSYN     7WB Camalexin
HETNAM     7WB (2Z)-2-indol-3-ylidene-3H-1,3-thiazole
FORMUL      7WB    C11 H8 N2 S1

RESIDUE   7WD     37
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   C10
CONECT      C11    4 C12  C16  C10  H1
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C14    3 C13  C17  N15
CONECT      C16    4 C11  N15  H6   H7
CONECT      C17    3 C14  N18  H8
CONECT      C19    3 N15  N18  N20
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C1   C5   H11
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   O9   H12  H17
CONECT      O9     2 C2   C8
CONECT      C10    4 C3   C11  H13  H14
CONECT      N15    3 C14  C16  C19
CONECT      N18    2 C17  C19
CONECT      N20    3 C19  H15  H16
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 N20
CONECT      H16    1 N20
CONECT      H17    1 C8
END   
HET    7WD             37
HETNAM     7WD (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrah
HETNAM   2 7WD ydroimidazo[1,5-a]pyridin-3-amine
FORMUL      7WD    C15 H17 N3 O2

RESIDUE   7WE     37
CONECT      C10    3 C11  C15  C09
CONECT      C11    4 C10  N12  H1   H2
CONECT      C13    4 N12  H3   H4   H5
CONECT      C14    4 N12  H6   H7   H8
CONECT      C15    3 C10  C16  H9
CONECT      C16    3 C15  C07  H10
CONECT      C17    3 C05  N18  H11
CONECT      C20    4 N19  H12  H13  H14
CONECT      C02    3 C03  N19  O01
CONECT      C03    3 C02  C05 CL04
CONECT      C05    3 C17  C03  N06
CONECT      C07    3 C16  C08  N06
CONECT      C08    3 C07  C09  H15
CONECT      C09    3 C10  C08  H16
CONECT      N06    3 C05  C07  H17
CONECT      N12    3 C11  C13  C14
CONECT      N18    2 C17  N19
CONECT      N19    3 C20  C02  N18
CONECT      O01    1 C02
CONECT     CL04    1 C03
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 N06
END   
HET    7WE             37
HETNAM     7WE 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylp
HETNAM   2 7WE yridazin-3(2H)-one
FORMUL      7WE    C14 H17 Cl N4 O

RESIDUE   7WF     44
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     2 S1   H18
CONECT      C1     4 S1   C2   H1   H2
CONECT      C2     4 C1   O4   C3   H3
CONECT      O4     2 C2   H4
CONECT      C3     4 C2   N1   H5   H6
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C6   H8   H9
CONECT      C6     4 C7   N2   H10  H11
CONECT      N2     3 C6   C5   C8
CONECT      C5     4 N2   C4   H14  H15
CONECT      C4     4 N1   C5   H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      C8     4 N2   C9   H7   H12
CONECT      C9     4 C8   C10  O5   H13
CONECT      C10    4 C9   S2   H19  H20
CONECT      S2     4 C10  O7   O8   O6
CONECT      O5     2 C9   H21
CONECT      O7     1 S2
CONECT      O8     2 S2   H22
CONECT      O6     1 S2
CONECT      H18    1 O3
CONECT      H7     1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 O5
CONECT      H22    1 O8
END   
HET    7WF             44
HETSYN     7WF POPSO
HETNAM     7WF 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]
HETNAM   2 7WF propane-1-sulfonic acid
FORMUL      7WF    C10 H22 N2 O8 S2

RESIDUE   7WG     18
CONECT      C01    3 C02  N05 H011
CONECT      C02    3 C01  N03  C07
CONECT      N03    3 C02  C04 H031
CONECT      C04    3 N03  N05  N06
CONECT      N05    2 C01  C04
CONECT      N06    3 C04 H061 H062
CONECT      C07    4 C02  C08  C09 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C07  C08 H091 H092
CONECT     H011    1 C01
CONECT     H031    1 N03
CONECT     H061    1 N06
CONECT     H062    1 N06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
END   
HET    7WG             18
HETNAM     7WG 5-cyclopropyl-1H-imidazol-2-amine
FORMUL      7WG    C6 H9 N3

RESIDUE   7WH     36
CONECT      O4     1 C2
CONECT      C2     3 O4   C1   N
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      N      3 C2   C3   H
CONECT      C3     3 N    C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   C9
CONECT      C6     3 C7   O3   C5
CONECT      O3     2 C6   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C9     3 C7   N1   C10
CONECT      N1     2 C9   C13
CONECT      C13    3 N1   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C14    3 C11  O2   O1
CONECT      O2     1 C14
CONECT      O1     2 C14  H1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H1     1 O1
CONECT      H3     1 O3
END   
HET    7WH             36
HETNAM     7WH 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridin
HETNAM   2 7WH e-4-carboxylic acid
FORMUL      7WH    C15 H14 N2 O5

RESIDUE   7WI     28
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   H2
CONECT      N3     3 C1   C6   H3
CONECT      C4     3 C1   C7   H4
CONECT      C5     3 C2   C8   CL9
CONECT      C6     3 N3   N10  O11
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C5   C7   H8
CONECT      CL9    1 C5
CONECT      N10    3 C6   C12  H10
CONECT      O11    1 C6
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    7WI             28
HETNAM     7WI 1-(3-chlorophenyl)-3-(2-methoxyethyl)urea
FORMUL      7WI    C10 H13 Cl1 N2 O2

RESIDUE   7WJ     47
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      CE     3 OE   ND   CQ
CONECT      O      1 C
CONECT      N      3 CA   H5   H6
CONECT      OE     1 CE
CONECT      CG     4 CB   ND   H8   H9
CONECT      ND     3 CE   CG   H10
CONECT      CQ     3 CE   CR1  CR2
CONECT      CR1    3 CQ   CS1  H11
CONECT      CR2    3 CQ   CS2  H12
CONECT      CS1    3 CR1  CT1  NT2
CONECT      CS2    3 CR2  CT3  NT2
CONECT      CT1    3 CS1  CU2  NU1
CONECT      CT3    3 CS2  CU4  NU3
CONECT      CU2    3 CT1  CV2  H13
CONECT      CU4    3 CT3  CV4  H14
CONECT      CV1    3 CW1  NU1  H15
CONECT      CV2    3 CU2  CW1  H16
CONECT      CV3    3 CW2  NU3  H17
CONECT      CV4    3 CU4  CW2  H18
CONECT      CW1    3 CV1  CV2  H19
CONECT      CW2    3 CV3  CV4  H20
CONECT      NT2    2 CS1  CS2
CONECT      NU1    2 CT1  CV1
CONECT      NU3    2 CT3  CV3
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 ND
CONECT      H11    1 CR1
CONECT      H12    1 CR2
CONECT      H13    1 CU2
CONECT      H14    1 CU4
CONECT      H15    1 CV1
CONECT      H16    1 CV2
CONECT      H17    1 CV3
CONECT      H18    1 CV4
CONECT      H19    1 CW1
CONECT      H20    1 CW2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    7WJ             47
HETNAM     7WJ (2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~
HETNAM   2 7WJ -carbonyl)amino]butanoic acid
FORMUL      7WJ    C20 H19 N5 O3

RESIDUE   7WK     43
CONECT      C1     3 C2   C6   O
CONECT      C10    3 C5   O2   C9
CONECT      C12    4 C13  C11  O3   H1
CONECT      C13    4 C12  C14  C15  O4
CONECT      C14    4 C13  H2   H3   H4
CONECT      C15    4 C13  H5   H6   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   O1   N
CONECT      C4     4 N    H9   H10  H11
CONECT      O1     1 C3
CONECT      N      3 C3   C4   C5
CONECT      C5     3 C10  N    C6
CONECT      O2     2 C10  C11
CONECT      C11    4 C12  O2   H12  H13
CONECT      O4     2 C13  H14
CONECT      O3     2 C12  H15
CONECT      C9     3 C10  C8   H16
CONECT      C8     3 C9   C7   H17
CONECT      C7     3 C8   C6   H18
CONECT      C6     3 C1   C5   C7
CONECT      O      2 C1   C
CONECT      C      4 O    H19  H20  H21
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 O4
CONECT      H15    1 O3
CONECT      H16    1 C9
CONECT      H17    1 C8
CONECT      H18    1 C7
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    7WK             43
HETSYN     7WK 4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl
HETSYN   2 7WK )butoxy]quinolin-2-one
HETNAM     7WK foliosidine
FORMUL      7WK    C16 H21 N O5

RESIDUE   7WL     50
CONECT      C17    3 C18  C16  H1
CONECT      C18    3 C17  C19  H2
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C19  C15  H4
CONECT      N1     3 C14  S3   H5
CONECT      F3     1 C8
CONECT      C8     4 F3   F1   F2   C1
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      C1     3 C8   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     3 C1   C5   H7
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C7
CONECT      C7     4 O1   C21  H9   H10
CONECT      C21    4 C7   H11  H12  H13
CONECT      C3     3 C2   C4   C9
CONECT      C9     4 C3   S1   H14  H15
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   C11  C13
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  S2   H17
CONECT      S2     2 C12  C13
CONECT      C13    3 C10  S2   C14
CONECT      C14    3 N1   C13  O2
CONECT      O2     1 C14
CONECT      S3     4 N1   O4   O3   C15
CONECT      O4     1 S3
CONECT      O3     1 S3
CONECT      C15    3 C20  S3   C16
CONECT      C16    3 C17  C15  H18
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 N1
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C16
END   
HET    7WL             50
HETNAM     7WL 3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phe
HETNAM   2 7WL nylsulfonyl)thiophene-2-carboxamide
FORMUL      7WL    C21 H18 F3 N1 O4 S3

RESIDUE   7WN     35
CONECT      N11    3 C12  C10  H1
CONECT      C12    4 N11  C13  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    3 C13  C15  C09
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C07  H8
CONECT      C17    3 C05  N18  H9
CONECT      C02    3 C03  N19  O01
CONECT      C03    3 C02  C05 CL04
CONECT      C05    3 C17  C03  N06
CONECT      C07    3 C16  C08  N06
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C14  C08  C10
CONECT      C10    4 N11  C09  H11  H12
CONECT      C20    4 N19  H13  H14  H15
CONECT      N06    3 C05  C07  H16
CONECT      N18    2 C17  N19
CONECT      N19    3 C02  C20  N18
CONECT      O01    1 C02
CONECT     CL04    1 C03
CONECT      H1     1 N11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C08
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 N06
END   
HET    7WN             35
HETNAM     7WN 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-y
HETNAM   2 7WN l)amino]pyridazin-3(2H)-one
FORMUL      7WN    C14 H15 Cl N4 O

RESIDUE   7WO     21
CONECT      C7     3 C8   C6   H1
CONECT      C      3 C1   H2   O2
CONECT      C1     3 C    C10  C2
CONECT      C10    3 C1   C9   C5
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C6     3 C7   C5   H7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C1   C3   O1
CONECT      O1     2 C2   H10
CONECT      H1     1 C7
CONECT      H2     1 C
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C6
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 O1
CONECT      O2     1 C
END   
HET    7WO             21
HETNAM     7WO 2-hydroxynaphthalene-1-carbaldehyde
FORMUL      7WO    C11 H8 O2

RESIDUE   7WP     20
CONECT      C2     3 C5   N    C3
CONECT      N3     3 C4   H1   H2
CONECT      C4     3 N3   N2   N4
CONECT      C5     3 C2   N4   N5
CONECT      N      2 C2   C1
CONECT      C      3 C1   H3   O1
CONECT      C1     3 N    C    C6
CONECT      C3     3 C2   N1   N2
CONECT      C6     3 C1   N5   H6
CONECT      N1     3 C3   H7   H8
CONECT      N2     2 C4   C3
CONECT      N4     2 C4   C5
CONECT      N5     2 C5   C6
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C
CONECT      H6     1 C6
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      O1     1 C
END   
HET    7WP             20
HETNAM     7WP 2,4-diaminopteridine-6-carbaldehyde
FORMUL      7WP    C7 H6 N6 O1

RESIDUE   7WQ     19
CONECT      C      4 O    H1   H2   H3
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   C6
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   H7   O2
CONECT      O1     2 C4   H10
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 O1
CONECT      O2     1 C7
END   
HET    7WQ             19
HETNAM     7WQ 2-hydroxy-5-methoxybenzaldehyde
FORMUL      7WQ    C8 H8 O3

RESIDUE   7WR     21
CONECT      C01    4 O02  H1   H2   H3
CONECT      C03    3 C04  C09  O02
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C03  C07  O10
CONECT      C11    3 C05  O12  O13
CONECT      O02    2 C01  C03
CONECT      O08    2 C07  H6
CONECT      O10    2 C09  H7
CONECT      O12    1 C11
CONECT      O13    2 C11  H8
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 O08
CONECT      H7     1 O10
CONECT      H8     1 O13
END   
HET    7WR             21
HETNAM     7WR 3-methoxy-4,5-bis(oxidanyl)benzoic acid
FORMUL      7WR    C8 H8 O5

RESIDUE   7WU     68
CONECT      OBB    1 CBA
CONECT      CBA    3 OBB  CAL  CAZ
CONECT      CAL    4 CBA  CAR  CAM  CAK
CONECT      CAR    4 CAL  H1   H2   H3
CONECT      CAM    3 CAL  CAO  CAN
CONECT      CAO    4 CAM  H4   H5   H6
CONECT      CAN    3 CAM  CAJ  H7
CONECT      CAJ    4 CAN  CAE  CAI  H8
CONECT      CAE    4 CAJ  CAP  CAF  CAD
CONECT      CAP    4 CAE  H9   H10  H11
CONECT      CAF    4 CAE  CAA  H12  H13
CONECT      CAA    4 CAF  CAB  H14  H15
CONECT      CAB    3 CAA  OAS  CAC
CONECT      OAS    1 CAB
CONECT      CAC    4 CAB  CAT  CAU  CAD
CONECT      CAT    4 CAC  H16  H17  H18
CONECT      CAU    4 CAC  H19  H20  H21
CONECT      CAD    4 CAE  CAC  CAG  H22
CONECT      CAG    3 CAD  OAV  CAH
CONECT      OAV    1 CAG
CONECT      CAH    4 CAG  OAW  CAI  H23
CONECT      OAW    2 CAH  H24
CONECT      CAI    4 CAJ  CAH  CAQ  CAK
CONECT      CAQ    4 CAI  H25  H26  H27
CONECT      CAK    4 CAL  CAI  CAX  H28
CONECT      CAX    3 CAK  OBC  OAY
CONECT      OBC    1 CAX
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 CBA  OAY  CBD  CBE
CONECT      CBD    4 CAZ  H29  H30  H31
CONECT      CBE    3 CAZ  OBG  OBF
CONECT      OBG    1 CBE
CONECT      OBF    2 CBE  CBH
CONECT      CBH    4 OBF  H32  H33  H34
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAN
CONECT      H8     1 CAJ
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAD
CONECT      H23    1 CAH
CONECT      H24    1 OAW
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAK
CONECT      H29    1 CBD
CONECT      H30    1 CBD
CONECT      H31    1 CBD
CONECT      H32    1 CBH
CONECT      H33    1 CBH
CONECT      H34    1 CBH
END   
HET    7WU             68
HETNAM     7WU methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,
HETNAM   2 7WU 12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanyl
HETNAM   3 7WU idene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochrom
HETNAM   4 7WU ene-2-carboxylate
FORMUL      7WU    C26 H34 O8

RESIDUE   7WV     15
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  BR1
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H5
CONECT      BR1    1 C04
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 O09
END   
HET    7WV             15
HETNAM     7WV 2-bromobenzoic acid
FORMUL      7WV    C7 H5 Br1 O2

RESIDUE   7WX     68
CONECT      CAV    4 CAI  H1   H2   H3
CONECT      CAI    4 CAV  CAH  CAJ  CAK
CONECT      CAH    4 CAI  OBE  CAG  H4
CONECT      OBE    2 CAH  H5
CONECT      CAG    3 CAH  OBD  CAD
CONECT      OBD    1 CAG
CONECT      CAD    4 CAG  CAC  CAE  H6
CONECT      CAC    4 CAD  CAY  CAZ  CAB
CONECT      CAY    4 CAC  H7   H8   H9
CONECT      CAZ    4 CAC  H10  H11  H12
CONECT      CAB    3 CAC  OAX  CAA
CONECT      OAX    1 CAB
CONECT      CAA    4 CAB  CAF  H13  H14
CONECT      CAF    4 CAA  CAE  H15  H16
CONECT      CAE    4 CAD  CAF  CAU  CAJ
CONECT      CAU    4 CAE  H17  H18  H19
CONECT      CAJ    4 CAI  CAE  CAN  H20
CONECT      CAN    3 CAJ  CAM  H21
CONECT      CAM    3 CAN  CAR  CAL
CONECT      CAR    4 CAM  H22  H23  H24
CONECT      CAL    4 CAM  CAW  CAQ  CAK
CONECT      CAW    4 CAL  H25  H26  H27
CONECT      CAQ    3 CAL  OAS  CAP
CONECT      OAS    1 CAQ
CONECT      CAP    4 CAQ  CBB  OBC  CAO
CONECT      CBB    4 CAP  H28  H29  H30
CONECT      OBC    2 CAP  H31
CONECT      CAO    3 CAP  OAT  CAK
CONECT      OAT    1 CAO
CONECT      CAK    4 CAI  CAL  CAO  CBA
CONECT      CBA    3 CAK  OBF  OBG
CONECT      OBF    1 CBA
CONECT      OBG    2 CBA  CBH
CONECT      CBH    4 OBG  H32  H33  H34
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAH
CONECT      H5     1 OBE
CONECT      H6     1 CAD
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAY
CONECT      H10    1 CAZ
CONECT      H11    1 CAZ
CONECT      H12    1 CAZ
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAU
CONECT      H20    1 CAJ
CONECT      H21    1 CAN
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 CAW
CONECT      H26    1 CAW
CONECT      H27    1 CAW
CONECT      H28    1 CBB
CONECT      H29    1 CBB
CONECT      H30    1 CBB
CONECT      H31    1 OBC
CONECT      H32    1 CBH
CONECT      H33    1 CBH
CONECT      H34    1 CBH
END   
HET    7WX             68
HETNAM     7WX methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-
HETNAM   2 7WX heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxida
HETNAM   3 7WX nylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthre
HETNAM   4 7WX ne-14-carboxylate
FORMUL      7WX    C26 H34 O8

RESIDUE   7WY     48
CONECT      C10    3 C15  N09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C21    3 C16  N20  H4
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C25  C27  CL
CONECT      C28    3 C23  C27  H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    3 C01  C03  N06
CONECT      C03    3 C02  N04  C11
CONECT      N04    3 C03  N05  C07
CONECT      N05    2 N04  N06
CONECT      N06    2 C02  N05
CONECT      C07    4 N04  C08  H10  H11
CONECT      C08    4 C07  N09  H12  H13
CONECT      N09    3 C10  C08  C23
CONECT      C11    3 C10  C03  C12
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C17  C21  C14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  N20  N22
CONECT      N20    2 C21  C19
CONECT      N22    3 C19  H16  H17
CONECT      C23    3 C24  C28  N09
CONECT      C25    3 C24  C26  H18
CONECT      C27    3 C26  C28  H19
CONECT      CL     1 C26
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C12
CONECT      H15    1 C18
CONECT      H16    1 N22
CONECT      H17    1 N22
CONECT      H18    1 C25
CONECT      H19    1 C27
END   
HET    7WY             48
HETNAM     7WY 5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]tr
HETNAM   2 7WY iazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
FORMUL      7WY    C22 H19 Cl1 N6

RESIDUE   7WZ     31
CONECT      C11    4 C10  N12  H1   H2
CONECT      C15    3 C17  C05 CL16
CONECT      C14    3 C07  C13  H3
CONECT      C17    3 C15  N02  O18
CONECT      C01    4 N02  H4   H5   H6
CONECT      C04    3 C05  N03  H7
CONECT      C05    3 C15  C04  N06
CONECT      C07    3 C14  C08  N06
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C11  C09  C13
CONECT      C13    3 C14  C10  H10
CONECT      N02    3 C17  C01  N03
CONECT      N03    2 C04  N02
CONECT      N06    3 C05  C07  H11
CONECT      N12    3 C11  H12  H13
CONECT      O18    1 C17
CONECT     CL16    1 C15
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C13
CONECT      H11    1 N06
CONECT      H12    1 N12
CONECT      H13    1 N12
END   
HET    7WZ             31
HETNAM     7WZ 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3
HETNAM   2 7WZ (2H)-one
FORMUL      7WZ    C12 H13 Cl N4 O

RESIDUE   7X0     71
CONECT      OAI    2 CAU  H1
CONECT      CAU    3 OAI  OAN  CBB
CONECT      OAN    1 CAU
CONECT      CBB    4 CAU  CBI  CBF  H2
CONECT      CBI    4 CBB  CAH  CBA  CBE
CONECT      CAH    4 CBI  H3   H4   H5
CONECT      CBA    4 CBI  OAO  CAY  H6
CONECT      OAO    2 CBA  H7
CONECT      CAY    3 CBA  OAL  CBG
CONECT      OAL    1 CAY
CONECT      CBG    4 CAY  CBC  CBH  H8
CONECT      CBC    4 CBG  CAC  CAD  CAW
CONECT      CAC    4 CBC  H9   H10  H11
CONECT      CAD    4 CBC  H12  H13  H14
CONECT      CAW    3 CBC  OAJ  CAR
CONECT      OAJ    1 CAW
CONECT      CAR    4 CAW  CAS  H15  H16
CONECT      CAS    4 CAR  CBH  H17  H18
CONECT      CBH    4 CBG  CAS  CAG  CBE
CONECT      CAG    4 CBH  H19  H20  H21
CONECT      CBE    4 CBI  CBH  CAQ  H22
CONECT      CAQ    3 CBE  CAV  H23
CONECT      CAV    3 CAQ  CAB  CBF
CONECT      CAB    4 CAV  H24  H25  H26
CONECT      CBF    4 CBB  CAV  CAF  CAZ
CONECT      CAF    4 CBF  H27  H28  H29
CONECT      CAZ    3 CBF  OAM  CBD
CONECT      OAM    1 CAZ
CONECT      CBD    4 CAZ  CAE  OAP  CAX
CONECT      CAE    4 CBD  H30  H31  H32
CONECT      OAP    2 CBD  H33
CONECT      CAX    3 CBD  OAK  OAT
CONECT      OAK    1 CAX
CONECT      OAT    2 CAX  CAA
CONECT      CAA    4 OAT  H34  H35  H36
CONECT      H1     1 OAI
CONECT      H2     1 CBB
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CBA
CONECT      H7     1 OAO
CONECT      H8     1 CBG
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 CAG
CONECT      H20    1 CAG
CONECT      H21    1 CAG
CONECT      H22    1 CBE
CONECT      H23    1 CAQ
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
CONECT      H27    1 CAF
CONECT      H28    1 CAF
CONECT      H29    1 CAF
CONECT      H30    1 CAE
CONECT      H31    1 CAE
CONECT      H32    1 CAE
CONECT      H33    1 OAP
CONECT      H34    1 CAA
CONECT      H35    1 CAA
CONECT      H36    1 CAA
END   
HET    7X0             71
HETNAM     7X0 (1R,2S,4aS,4bS,8aS,10S,10aS)-2-[(2S)-3-methoxy-2-methyl
HETNAM   2 7X0 -2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4b,8,8,10a-h
HETNAM   3 7X0 examethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4a,5,6,8
HETNAM   4 7X0 a,10-hexahydrophenanthrene-1-carboxylic acid
FORMUL      7X0    C26 H36 O9

RESIDUE   7X1     60
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 C5   N7   N18
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C16
CONECT      C9     3 C8   O10  C13
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 C9   O12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  CL1
CONECT      CL1    1 C16
CONECT      N18    2 C6   C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C5   N20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C3   C22  O24
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    7X1             60
HETNAM     7X1 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperi
HETNAM   2 7X1 din-1-ylpropoxy)quinazolin-4-amine
FORMUL      7X1    C24 H27 Cl1 N4 O4

RESIDUE   7X2     49
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C28
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C24
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   N8   N23
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  N23
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  O15  C18
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    3 C14  O17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  CL1
CONECT      CL1    1 C21
CONECT      N23    2 C7   C11
CONECT      C24    3 C5   C25  H24
CONECT      C25    3 C24  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      C28    3 C3   C25  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT      H24    1 C24
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    7X2             49
HETNAM     7X2 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXY
HETNAM   2 7X2 PHENYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      7X2    C20 H19 Cl1 N4 O5

RESIDUE   7X3     49
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C28
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C27
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   N9   N26
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N26
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  C15  C25
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C19
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C19    3 C16  O20  C22
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      C22    3 C19  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      C25    3 C14  C22  H25
CONECT      N26    2 C8   C12
CONECT      C27    3 C6   C28  H27
CONECT      C28    3 C3   C27  CL1
CONECT      CL1    1 C28
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H27    1 C27
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    7X3             49
HETNAM     7X3 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENY
HETNAM   2 7X3 L)-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      7X3    C19 H20 Cl1 N5 O4

RESIDUE   7X4     42
CONECT      C11    3 N12  N27  N10
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  N27
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C25
CONECT      C18    3 C17  O19  C22
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    3 C18  O21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C17  C24  CL2
CONECT      CL2    1 C25
CONECT      N27    2 C11  C15
CONECT      N1     3 S2  H1N1 H1N2
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C28
CONECT      N10    3 C11  C9   H10
CONECT      C28    3 C5   C9   H28
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H6     1 C6
CONECT      H28    1 C28
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    7X4             42
HETNAM     7X4 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2
HETNAM   2 7X4 -yl}amino)benzenesulfonamide
FORMUL      7X4    C17 H14 Cl1 N5 O4 S1

RESIDUE   7X5     43
CONECT      N1     3 C7   C6   H1
CONECT      C7     3 N1   N2   N4
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   N4
CONECT      N3     3 C10  C11  H3
CONECT      C11    3 N3   C12  C17
CONECT      C12    3 C11  O3   C14
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   O4  H131 H132
CONECT      O4     2 C13  C14
CONECT      C14    3 C12  O4   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      N4     2 C7   C10
CONECT      C1     4 S1  H1C1 H1C2 H1C3
CONECT      S1     4 C1   O1   O2   C2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 S1   C3   C18
CONECT      C3     3 C2   C4   HA
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C18
CONECT      C18    3 C2   C6   H18
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      HA     1 C3
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    7X5             43
HETNAM     7X5 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylp
HETNAM   2 7X5 henyl)pyrimidine-2,4-diamine
FORMUL      7X5    C18 H15 Cl1 N4 O4 S1

RESIDUE   7X6     45
CONECT      N2     3 C7   C6   H2
CONECT      C7     3 N2   N3   N5
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   N5
CONECT      N4     3 C10  C11  H4
CONECT      C11    3 N4   C12  C17
CONECT      C12    3 C11  O3   C14
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   O4  H131 H132
CONECT      O4     2 C13  C14
CONECT      C14    3 C12  O4   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      N5     2 C7   C10
CONECT      C1     4 S1  H1C1 H1C2 H1C3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C2   H1
CONECT      C2     3 N1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C18
CONECT      C18    3 C2   C6   H18
CONECT      H2     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT      HA     1 C4
CONECT      H5     1 C5
END   
HET    7X6             45
HETNAM     7X6 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDI
HETNAM   2 7X6 N-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
FORMUL      7X6    C18 H16 Cl1 N5 O4 S1

RESIDUE   7X7     50
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O1   C6
CONECT      O1     2 C4   C5
CONECT      C5     4 O1   O2  H5C1 H5C2
CONECT      O2     2 C5   C6
CONECT      C6     3 C4   O2   C7
CONECT      C7     3 C1   C6   N1
CONECT      N1     3 C7   C8   H1
CONECT      C8     3 N1   C9   N5
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N2   H10
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   N3   N5
CONECT      N3     3 C11  C12  HA
CONECT      C12    3 N3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C12  C16  H17
CONECT      N4     3 C16  C18  C21
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  O3  H191 H192
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   C21 H201 H202
CONECT      C21    4 N4   C20 H211 H212
CONECT      N5     2 C8   C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HA     1 N3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    7X7             50
HETNAM     7X7 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLP
HETNAM   2 7X7 HENYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      7X7    C21 H20 Cl1 N5 O3

RESIDUE   7X8     41
CONECT      N2     3 C7   C6   H2
CONECT      C7     3 N2   N3   N5
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   N5
CONECT      N4     3 C10  C11  H4
CONECT      C11    3 N4   C12  C17
CONECT      C12    3 C11  O2   C14
CONECT      O2     2 C12  C13
CONECT      C13    4 O2   O3  H131 H132
CONECT      O3     2 C13  C14
CONECT      C14    3 C12  O3   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      N5     2 C7   C10
CONECT      N1     3 C1  H1N1 H1N2
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C18
CONECT      C18    3 C2   C6   H18
CONECT      H2     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT      HA     1 C4
CONECT      H5     1 C5
END   
HET    7X8             41
HETNAM     7X8 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2
HETNAM   2 7X8 -YL}AMINO)BENZAMIDE
FORMUL      7X8    C18 H14 Cl1 N5 O3

RESIDUE   7X9     31
CONECT      OAM    1 CAG
CONECT      CAG    3 OAM  CAH  CAD
CONECT      CAH    3 CAG  CAN  CAI
CONECT      CAN    3 CAH  OAP  OAO
CONECT      OAP    2 CAN  H1
CONECT      OAO    1 CAN
CONECT      CAI    3 CAH  NAJ  H2
CONECT      NAJ    3 CAI  CAE  CAK
CONECT      CAE    3 NAJ  CAD  CAF
CONECT      CAD    3 CAG  CAE  CAC
CONECT      CAC    3 CAD  CAB  H3
CONECT      CAB    3 CAC  FAQ  CAA
CONECT      FAQ    1 CAB
CONECT      CAA    3 CAB  CAF  H4
CONECT      CAF    3 CAE  CAA  CAL
CONECT      CAL    4 CAF  CAR  H5   H6
CONECT      CAR    4 CAL  CAK  H7   H8
CONECT      CAK    4 NAJ  CAR  CAS  H9
CONECT      CAS    4 CAK  H10  H11  H12
CONECT      H1     1 OAP
CONECT      H2     1 CAI
CONECT      H3     1 CAC
CONECT      H4     1 CAA
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAK
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAS
END   
HET    7X9             31
HETNAM     7X9 (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatri
HETNAM   2 7X9 cyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-car
HETNAM   3 7X9 boxylic acid
FORMUL      7X9    C14 H12 F N O3

RESIDUE   7XA     27
CONECT      O10    2 N9   H1
CONECT      N9     3 O10  C8   HN9
CONECT      C8     3 N9   O11  C7
CONECT      O11    1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H62  H61
CONECT      C5     4 C6   C4   H52  H51
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     3 C2  HN11 HN13
CONECT      H1     1 O10
CONECT      HN9    1 N9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT     HN13    1 N1
END   
HET    7XA             27
HETNAM     7XA 7-amino-N-hydroxyheptanamide
FORMUL      7XA    C7 H16 N2 O2

RESIDUE   7XB     53
CONECT      C10    3 N09  N11  N23
CONECT      C12    3 C13  N11  C22
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H1   H2   H3
CONECT      C15    3 C13  C16  H4
CONECT      C01    4 N02  H5   H6   H7
CONECT      N02    3 C01  C03  H8
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  N06  H9   H10
CONECT      N06    3 C05  C07  C34
CONECT      C07    3 N06  O08  N09
CONECT      O08    1 C07
CONECT      N09    2 C10  C07
CONECT      N11    3 C10  C12  H11
CONECT      C16    3 C15  O17  C21
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  F19  F20  H12
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      C21    3 C16  C22  H13
CONECT      C22    3 C12  C21  H14
CONECT      N23    3 C10  C24  C34
CONECT      C24    4 N23  C25  H15  H16
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C27  F30  C31
CONECT      F30    1 C29
CONECT      C31    3 C29  F32  C33
CONECT      F32    1 C31
CONECT      C33    3 C25  C31  H18
CONECT      C34    3 N06  N23  O35
CONECT      O35    1 C34
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 N02
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 N11
CONECT      H12    1 C18
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C33
END   
HET    7XB             53
HETNAM     7XB 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]
HETNAM   2 7XB -2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl
HETNAM   3 7XB ]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide
FORMUL      7XB    C21 H18 F5 N5 O4

RESIDUE   7XC     30
CONECT      CD1    3 CG   CE1  HD1
CONECT      OXT    2 C    HXT
CONECT      N3     2 C10  H3
CONECT      CG     3 CD1  CB   CD2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 OXT  CA   O
CONECT      C10    3 N3   N2   N4
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  N2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      N2     3 C10  CZ   H4
CONECT      N4     3 C10  H6   H5
CONECT      HD1    1 CD1
CONECT      HXT    1 OXT
CONECT      H3     1 N3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      H4     1 N2
CONECT      H6     1 N4
CONECT      H5     1 N4
END   
HET    7XC             30
HETNAM     7XC (2R)-2-azanyl-3-(4-carbamimidamidophenyl)propanoic acid
FORMUL      7XC    C10 H14 N4 O2

RESIDUE   7XD     55
CONECT      C4     3 C5   C20  C1
CONECT      C5     3 C4   C6   O16
CONECT      C6     3 C5   C10  C21
CONECT      C7     3 C3   C9   C12
CONECT      C8     3 N11  N13  O15
CONECT      C10    3 C6   C22  C14
CONECT      C17    3 C14  C18  C27
CONECT      C20    3 C4   C23  H1
CONECT      C21    3 C6   C23  H2
CONECT      C22    3 C10  C24  H3
CONECT      C24    3 C22  C27  H4
CONECT      C28    3 C19  C31  H5
CONECT      C1     3 C4   N2   C3
CONECT      N2     3 C1   C9   H6
CONECT      C3     3 C7   C1   H7
CONECT      C9     3 C7   N2   C25
CONECT      N11    3 C8   C19  H8
CONECT      C12    3 C7   N26  H9
CONECT      N13    3 C8   C18  H10
CONECT      C14    3 C10  C17  H11
CONECT      O15    1 C8
CONECT      O16    2 C5   H12
CONECT      C18    4 C17  N13  H13  H14
CONECT      C19    3 C28  N11  C29
CONECT      C23    3 C20  C21  H15
CONECT      C25    3 C9   C30  H16
CONECT      N26    2 C12  C30
CONECT      C27    3 C17  C24  H17
CONECT      C29    3 C19  C32  H18
CONECT      C30    3 C25  N26  H19
CONECT      C31    3 C28  C33  H20
CONECT      C32    3 C29  C33  H21
CONECT      C33    3 C31  C32  H22
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 N2
CONECT      H7     1 C3
CONECT      H8     1 N11
CONECT      H9     1 C12
CONECT      H10    1 N13
CONECT      H11    1 C14
CONECT      H12    1 O16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
END   
HET    7XD             55
HETNAM     7XD 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)p
HETNAM   2 7XD henyl]phenyl]methyl]-3-phenyl-urea
FORMUL      7XD    C27 H22 N4 O2

RESIDUE   7XE     35
CONECT      C01    4 N02  H1   H2   H3
CONECT      C04    3 C05  N03  H4
CONECT      C05    3 C04  C17  N06
CONECT      C07    3 C08  C16  N06
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  C14
CONECT      C10    4 C09  C11  H6   H7
CONECT      C11    4 C10  N12  H8   H9
CONECT      C13    4 C14  N12  H10  H11
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C07  C15  H13
CONECT      C17    3 C05  C19 CL18
CONECT      C19    3 C17  N02  O20
CONECT      N02    3 C01  C19  N03
CONECT      N03    2 C04  N02
CONECT      N06    3 C05  C07  H14
CONECT      N12    3 C11  C13  H15
CONECT      O20    1 C19
CONECT     CL18    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 N06
CONECT      H15    1 N12
END   
HET    7XE             35
HETNAM     7XE 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-y
HETNAM   2 7XE l)amino]pyridazin-3(2H)-one
FORMUL      7XE    C14 H15 Cl N4 O

RESIDUE   7XF     42
CONECT      OAF    1 PAW
CONECT      PAW    4 OAF  OAG  OAC  OAP
CONECT      OAG    2 PAW  H1
CONECT      OAC    2 PAW  H2
CONECT      OAP    2 PAW  CAM
CONECT      CAM    4 OAP  CAS  H3   H4
CONECT      CAS    3 CAM  CAI  CAU
CONECT      CAI    3 CAS  NAN  H5
CONECT      NAN    2 CAI  CAR
CONECT      CAR    3 NAN  CAA  CAT
CONECT      CAA    4 CAR  H6   H7   H8
CONECT      CAT    3 CAR  OAE  CAU
CONECT      OAE    2 CAT  H9
CONECT      CAU    3 CAS  CAT  CAL
CONECT      CAL    4 CAU  N    H10  H11
CONECT      N      3 CAL  CA   H12
CONECT      CA     4 N    C    CB   H14
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H15
CONECT      CB     4 CA   CAJ  H16  H17
CONECT      CAJ    4 CB   SAH  H18  H19
CONECT      SAH    2 CAJ  H20
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAC
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 OAE
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 N
CONECT      H14    1 CA
CONECT      H15    1 OXT
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 SAH
END   
HET    7XF             42
HETNAM     7XF (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)p
HETNAM   2 7XF yridin-4-yl]methylamino]-4-sulfanyl-butanoic acid
FORMUL      7XF    C12 H19 N2 O7 P1 S1

RESIDUE   7XG     62
CONECT      C1     3 C6   C7   H1
CONECT      C2     3 C4   C10  H2
CONECT      C3     3 C5   C10  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C3   C12  H5
CONECT      C6     3 C1   C13  H6
CONECT      C7     3 C1   C15  H7
CONECT      C8     3 C11  N26  H8
CONECT      C9     3 C11  N27  H9
CONECT      C10    3 C2   C3   C11
CONECT      C11    3 C8   C9   C10
CONECT      C12    3 C4   C5   C19
CONECT      C13    3 C6   C14  C21
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C7   C14  F32
CONECT      C16    3 C25  N29  O31
CONECT      C17    4 C19  N28  H10  H11
CONECT      C18    4 C20  N28  H12  H13
CONECT      C19    4 C12  C17  C20  H14
CONECT      C20    4 C18  C19  N30  H15
CONECT      C21    4 C13  H16  H17  H18
CONECT      C22    4 N30  H19  H20  H21
CONECT      C23    4 N30  H22  H23  H24
CONECT      C24    4 C14  N28  H25  H26
CONECT      C25    4 C16  N27  H27  H28
CONECT      N26    2 C8   N27
CONECT      N27    3 C9   C25  N26
CONECT      N28    3 C17  C18  C24
CONECT      N29    3 C16  H30  H31
CONECT      N30    3 C20  C22  C23
CONECT      O31    1 C16
CONECT      F32    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H30    1 N29
CONECT      H31    1 N29
END   
HET    7XG             62
HETNAM     7XG 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methy
HETNAM   2 7XG lphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]
HETNAM   3 7XG acetamide
FORMUL      7XG    C25 H30 F1 N5 O1

RESIDUE   7XH     78
CONECT      C10    3 C08  C11  N65
CONECT      C13    3 C06  C11  S14
CONECT      C20    3 C22  C19  H1
CONECT      C22    3 C20  N24  H2
CONECT      C26    3 C19  C25  H3
CONECT      C28    3 C25  C29  C63
CONECT      C01    4 O05  H4   H5   H6
CONECT      O05    2 C01  C06
CONECT      C06    3 C13  O05  N07
CONECT      N07    2 C06  C08
CONECT      C08    3 C10  N07  H7
CONECT      C11    3 C10  C13  H8
CONECT      S14    4 C13  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C19  H9
CONECT      C19    3 C20  C26  N17
CONECT      N24    2 C22  C25
CONECT      C25    3 C26  C28  N24
CONECT      C29    3 C28  C31  H10
CONECT      C31    3 C29  C33  H11
CONECT      C33    3 C31  C34  C61
CONECT      C34    4 C33  N37  H12  H13
CONECT      N37    3 C34  C38  C48
CONECT      C38    4 N37  C41  H15  H16
CONECT      C41    4 C38  N44  H17  H18
CONECT      N44    3 C41  C45  C51
CONECT      C45    4 N44  C48  H20  H21
CONECT      C48    4 N37  C45  H22  H23
CONECT      C51    4 N44  C53  C57  H24
CONECT      C53    4 C51  H25  H26  H27
CONECT      C57    4 C51  H28  H29  H30
CONECT      C61    3 C33  C63  H31
CONECT      C63    3 C28  C61  F64
CONECT      F64    1 C63
CONECT      N65    3 C10  C66  C76
CONECT      C66    4 N65  C69  H32  H33
CONECT      C69    4 C66  O72  H34  H35
CONECT      O72    2 C69  C73
CONECT      C73    4 O72  C76  H36  H37
CONECT      C76    4 N65  C73  H38  H39
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C08
CONECT      H8     1 C11
CONECT      H9     1 N17
CONECT      H10    1 C29
CONECT      H11    1 C31
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C48
CONECT      H23    1 C48
CONECT      H24    1 C51
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 C61
CONECT      H32    1 C66
CONECT      H33    1 C66
CONECT      H34    1 C69
CONECT      H35    1 C69
CONECT      H36    1 C73
CONECT      H37    1 C73
CONECT      H38    1 C76
CONECT      H39    1 C76
END   
HET    7XH             78
HETNAM     7XH ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)me
HETNAM   2 7XH thyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-py
HETNAM   3 7XH ridine-3-sulfonamide
FORMUL      7XH    C29 H37 F1 N6 O4 S1

RESIDUE   7XI     35
CONECT      N1     2 C6   C2
CONECT      C8     3 N7   N9   H1
CONECT      C5     3 C6   C4   N9
CONECT      C6     3 N1   C5   N10
CONECT      N3     2 C4   C2
CONECT      C4     3 C5   N3   N7
CONECT      C2     3 N1   N3   CL1
CONECT      N7     3 C8   C4   C12
CONECT      N9     2 C8   C5
CONECT      N10    3 C6   H2   H3
CONECT      CL1    1 C2
CONECT      C12    4 N7   C13  H4   H5
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H9
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21  H10  H11
CONECT      C21    4 C20  F22  F23  H12
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      H1     1 C8
CONECT      H2     1 N10
CONECT      H3     1 N10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
END   
HET    7XI             35
HETNAM     7XI 2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-am
HETNAM   2 7XI ine
FORMUL      7XI    C14 H12 Cl F2 N5 O

RESIDUE   7XJ     38
CONECT      C4     3 C10  C17  C2
CONECT      C7     3 C13  C2   H1
CONECT      C10    3 C4   C9   H2
CONECT      N12    3 C3   H3   H4
CONECT      C13    3 C7   C9   H5
CONECT      C15    3 C17  N6   H6
CONECT      C17    3 C4   C15  H7
CONECT      C20    3 C22  C19  H8
CONECT      C21    3 C22  C18  H9
CONECT      C22    3 C20  C21  H10
CONECT      C1     3 N5   N8   O11
CONECT      C2     3 C4   C7   C3
CONECT      C3     3 N12  C2   N6
CONECT      N5     3 C1   C9   H11
CONECT      N6     2 C15  C3
CONECT      N8     3 C1   C14  H12
CONECT      C9     3 C10  C13  N5
CONECT      O11    1 C1
CONECT      C14    4 N8   C16  H13  H14
CONECT      C16    3 C14  C18  C19
CONECT      C18    3 C21  C16  H15
CONECT      C19    3 C20  C16  H16
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 N5
CONECT      H12    1 N8
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    7XJ             38
HETNAM     7XJ 1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
FORMUL      7XJ    C17 H16 N4 O1

RESIDUE   7XK     77
CONECT      C1     3 C2   C6   H1
CONECT      C11    4 C12  C30  N10  H2
CONECT      C12    3 C11  N13  O33
CONECT      C14    4 C15  C34  N13  H3
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C27  N16  H4
CONECT      C18    4 C30  C8   H5   H6
CONECT      C19    4 C17  C20  H7   H8
CONECT      C2     3 C1   C3   H9
CONECT      C20    4 C19  C21  C24  H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  N23  H13  H14
CONECT      C23    4 C35  H15  H16  H17
CONECT      C24    3 C20  N23  O26
CONECT      C27    4 C17  O28  H18  H19
CONECT      C3     3 C2   C4   H20
CONECT      C30    4 C11  C18  C8   H21
CONECT      C34    4 C14  C35  H22  H23
CONECT      C35    4 C23  C34  C36  C37
CONECT      C36    4 C35  H24  H25  H26
CONECT      C37    4 C35  H27  H28  H29
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H30
CONECT      C6     3 C1   C5   H31
CONECT      C7     4 C4   O8   H32  H33
CONECT      C8     4 C18  C30  H34  H35
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H36
CONECT      N13    3 C12  C14  H37
CONECT      N16    3 C15  C17  H38
CONECT      N23    3 C22  C24  H39
CONECT      O26    1 C24
CONECT      O28    2 C27  H40
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C3
CONECT      H21    1 C30
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C8
CONECT      H35    1 C8
CONECT      H36    1 N10
CONECT      H37    1 N13
CONECT      H38    1 N16
CONECT      H39    1 N23
CONECT      H40    1 O28
END   
HET    7XK             77
HETNAM     7XK N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropyl
HETNAM   2 7XK acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]
HETNAM   3 7XK propan-2-yl}-4-methyl-L-leucinamide
FORMUL      7XK    C27 H40 N4 O6

RESIDUE   7XL     46
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   C3
CONECT      N2     3 C2   H1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N3   H4
CONECT      N3     3 C1   C4   C5
CONECT      C5     4 N3   O2   C6   H5
CONECT      O2     2 C5   C8
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   H7
CONECT      C7     4 C6   O4   C8   H8
CONECT      O4     2 C7   H9
CONECT      C8     4 O2   C7   C9   H10
CONECT      C9     4 C8   O5   H11  H12
CONECT      O5     2 C9   P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   H13
CONECT      O8     2 P1   P2
CONECT      P2     4 O8   O9   O10  C10
CONECT      O9     1 P2
CONECT      O10    2 P2   H14
CONECT      C10    4 P2   C11  H15  H16
CONECT      C11    4 C10  O11  H17  H18
CONECT      O11    2 C11  H19
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 O3
CONECT      H8     1 C7
CONECT      H9     1 O4
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
xxCONECT      H13    1 O7
xxCONECT      H14    1 O10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 O11
END   
HET    7XL             46
HETNAM     7XL [[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1
HETNAM   2 7XL -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phos
HETNAM   3 7XL phoryl]oxy-(2-hydroxyethyl)phosphinic acid
FORMUL      7XL    C11 H19 N3 O11 P2

RESIDUE   7XM     21
CONECT      C5     3 C1   C9   H1
CONECT      C6     3 C8   C3   H2
CONECT      C8     3 C6   C9   N11
CONECT      C10    3 N4   C12  H3
CONECT      C1     3 C5   C2   C3
CONECT      C2     3 C1   N4   N7
CONECT      C3     3 C6   C1   C12
CONECT      N4     2 C10  C2
CONECT      N7     3 C2   H4   H5
CONECT      C9     3 C5   C8   H6
CONECT      N11    3 C8   H7   H8
CONECT      C12    3 C10  C3   H9
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 N7
CONECT      H5     1 N7
CONECT      H6     1 C9
CONECT      H7     1 N11
CONECT      H8     1 N11
CONECT      H9     1 C12
END   
HET    7XM             21
HETNAM     7XM isoquinoline-1,6-diamine
FORMUL      7XM    C9 H9 N3

RESIDUE   7XN     69
CONECT      C10    3 C08  C11  C57
CONECT      C13    3 C06  C11  S14
CONECT      C20    3 C19  N22  H1
CONECT      C26    3 C19  C25  H2
CONECT      C28    2 C25  C29
CONECT      C01    4 O05  H3   H4   H5
CONECT      O05    2 C01  C06
CONECT      C06    3 C13  O05  N07
CONECT      N07    2 C06  C08
CONECT      C08    3 C10  N07  H6
CONECT      C11    3 C10  C13  H7
CONECT      S14    4 C13  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C19  H8
CONECT      C19    3 C20  C26  N17
CONECT      N22    2 C20  C23
CONECT      C23    3 N22  C25  H9
CONECT      C25    3 C26  C28  C23
CONECT      C29    2 C28  C30
CONECT      C30    4 C29  N33  H10  H11
CONECT      N33    3 C30  C34  C44
CONECT      C34    4 N33  C37  H13  H14
CONECT      C37    4 C34  N40  H15  H16
CONECT      N40    3 C37  C41  C47
CONECT      C41    4 N40  C44  H18  H19
CONECT      C44    4 N33  C41  H20  H21
CONECT      C47    4 N40  C49  C53  H22
CONECT      C49    4 C47  H23  H24  H25
CONECT      C53    4 C47  H26  H27  H28
CONECT      C57    3 C10  C58  C67
CONECT      C58    3 C57  C60  H29
CONECT      C60    4 C58  O63  H30  H31
CONECT      O63    2 C60  C64
CONECT      C64    4 O63  C67  H32  H33
CONECT      C67    4 C57  C64  H34  H35
CONECT      H1     1 C20
CONECT      H2     1 C26
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C08
CONECT      H7     1 C11
CONECT      H8     1 N17
CONECT      H9     1 C23
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H20    1 C44
CONECT      H21    1 C44
CONECT      H22    1 C47
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C49
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C53
CONECT      H29    1 C58
CONECT      H30    1 C60
CONECT      H31    1 C60
CONECT      H32    1 C64
CONECT      H33    1 C64
CONECT      H34    1 C67
CONECT      H35    1 C67
END   
HET    7XN             69
HETNAM     7XN 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(
HETNAM   2 7XN 4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]py
HETNAM   3 7XN ridine-3-sulfonamide
FORMUL      7XN    C26 H33 N5 O4 S1

RESIDUE   7XO     63
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   H1
CONECT      C8     3 N7   N9   NAV
CONECT      N1     2 C6   C2
CONECT      N2     3 CAX  C2   H2
CONECT      N3     2 C4   C2
CONECT      CAP    4 CAN  NBF  H3   H4
CONECT      CAN    4 CAP  NBE  H5   H6
CONECT      NBE    3 CAN  CAC  CAO
CONECT      CAC    4 NBE  H8   H9   H10
CONECT      CAO    4 NBE  CAQ  H11  H12
CONECT      CAQ    4 CAO  NBF  H13  H14
CONECT      NBF    3 CAP  CAQ  CAY
CONECT      CAY    3 NBF  CAL  CAK
CONECT      CAL    3 CAY  CAJ  H15
CONECT      CAJ    3 CAL  CAX  H16
CONECT      CAK    3 CAY  CAI  H17
CONECT      CAI    3 CAK  CAX  H18
CONECT      CAX    3 N2   CAJ  CAI
CONECT      C2     3 N1   N2   N3
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CBD
CONECT      CBD    4 N9   CAB  CAA  H19
CONECT      CAB    4 CBD  H20  H21  H22
CONECT      CAA    4 CBD  H23  H24  H25
CONECT      NAV    3 C8   CAW  H26
CONECT      CAW    3 NAV  CAG  CAH
CONECT      CAG    3 CAW  CAE  H27
CONECT      CAE    3 CAG  CAD  H28
CONECT      CAD    3 CAE  CAF  H29
CONECT      CAF    3 CAD  CAH  H30
CONECT      CAH    3 CAW  CAF  H31
CONECT      H1     1 C6
CONECT      H2     1 N2
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAL
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAI
CONECT      H19    1 CBD
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 NAV
CONECT      H27    1 CAG
CONECT      H28    1 CAE
CONECT      H29    1 CAD
CONECT      H30    1 CAF
CONECT      H31    1 CAH
END   
HET    7XO             63
HETNAM     7XO N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propa
HETNAM   2 7XO n-2-yl-purine-2,8-diamine
FORMUL      7XO    C25 H30 N8

RESIDUE   7XP     65
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      N2     3 C2   H5   H6
CONECT      C3     4 C4   O3   C2   H8
CONECT      OAH    2 CAX  H9
CONECT      CAX    4 OAH  CAU  CBC  H10
CONECT      CAU    4 CAX  NAC  CAT  H11
CONECT      NAC    3 CAU  H12  H13
CONECT      CAT    4 CAU  OAF  CAL  H15
CONECT      OAF    2 CAT  H16
CONECT      CAL    4 CAT  OAN  H17  H18
CONECT      OAN    2 CAL  CBC
CONECT      CBC    4 CAX  OAN  OAQ  H19
CONECT      OAQ    2 CBC  CBE
CONECT      CBE    4 OAQ  CAZ  CAS  H20
CONECT      CAZ    4 CBE  OAJ  CBD  H21
CONECT      OAJ    2 CAZ  H22
CONECT      CAS    4 CBE  NAB  CAM  H23
CONECT      NAB    3 CAS  H24  H25
CONECT      CAM    4 CAS  CAR  H27  H28
CONECT      CAR    4 CAM  NAA  CBD  H29
CONECT      NAA    3 CAR  H30  H31
CONECT      CBD    4 CAZ  CAR  O1   H33
CONECT      O1     2 CBD  C1
CONECT      C1     4 O1   O5   C2   H34
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H35
CONECT      O4     2 C4   H36
CONECT      O3     2 C3   H37
CONECT      C2     4 N2   C3   C1   H38
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H8     1 C3
CONECT      H9     1 OAH
CONECT      H10    1 CAX
CONECT      H11    1 CAU
CONECT      H12    1 NAC
CONECT      H13    1 NAC
CONECT      H15    1 CAT
CONECT      H16    1 OAF
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CBC
CONECT      H20    1 CBE
CONECT      H21    1 CAZ
CONECT      H22    1 OAJ
CONECT      H23    1 CAS
CONECT      H24    1 NAB
CONECT      H25    1 NAB
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 CAR
CONECT      H30    1 NAA
CONECT      H31    1 NAA
CONECT      H33    1 CBD
CONECT      H34    1 C1
CONECT      H35    1 O6
CONECT      H36    1 O4
CONECT      H37    1 O3
CONECT      H38    1 C2
END   
HET    7XP             65
HETNAM     7XP (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-
HETNAM   2 7XP D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deox
HETNAM   3 7XP y-alpha-D-glucopyranoside
FORMUL      7XP    C17 H34 N4 O10

RESIDUE   7XQ     37
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C6   N3   N5
CONECT      C6     3 C4   C21  N7
CONECT      C8     3 N7   N9   H2
CONECT      C10    4 C11  C19  N9   H3
CONECT      C11    4 C10  C13  O12  H4
CONECT      C13    4 C11  C15  O14  H5
CONECT      C15    4 C13  C16  C19  H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C17    4 C16  O18  H9   H10
CONECT      C19    4 C10  C15  F20  H11
CONECT      C21    3 C6   N1   N9
CONECT      F20    1 C19
CONECT      N1     2 C2   C21
CONECT      N3     2 C2   C4
CONECT      N5     3 C4   H12  H13
CONECT      N7     2 C6   C8
CONECT      N9     3 C8   C10  C21
CONECT      O12    2 C11  H14
CONECT      O14    2 C13  H15
CONECT      O18    2 C17  H16
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 N5
CONECT      H13    1 N5
CONECT      H14    1 O12
CONECT      H15    1 O14
CONECT      H16    1 O18
END   
HET    7XQ             37
HETNAM     7XQ (1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2
HETNAM   2 7XQ -hydroxyethyl)cyclopentane-1,2-diol
FORMUL      7XQ    C12 H16 F N5 O3

RESIDUE   7XR     67
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   H1
CONECT      C8     3 N7   N9   NAX
CONECT      N1     2 C6   C2
CONECT      N2     3 CAZ  C2   H2
CONECT      N3     2 C4   C2
CONECT      CAR    4 CAP  NBH  H3   H4
CONECT      CAP    4 CAR  NBG  H5   H6
CONECT      NBG    3 CAP  CAA  CAQ
CONECT      CAA    4 NBG  H8   H9   H10
CONECT      CAQ    4 NBG  CAS  H11  H12
CONECT      CAS    4 CAQ  NBH  H13  H14
CONECT      NBH    3 CAR  CAS  CBA
CONECT      CBA    3 NBH  CAJ  CAI
CONECT      CAJ    3 CBA  CAH  H15
CONECT      CAH    3 CAJ  CAZ  H16
CONECT      CAI    3 CBA  CAG  H17
CONECT      CAG    3 CAI  CAZ  H18
CONECT      CAZ    3 N2   CAH  CAG
CONECT      C2     3 N1   N2   N3
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CBF
CONECT      CBF    4 N9   CAN  CAO  H19
CONECT      CAN    4 CBF  CAL  H20  H21
CONECT      CAL    4 CAN  CAM  H22  H23
CONECT      CAM    4 CAL  CAO  H24  H25
CONECT      CAO    4 CBF  CAM  H26  H27
CONECT      NAX    3 C8   CAY  H28
CONECT      CAY    3 NAX  CAE  CAF
CONECT      CAE    3 CAY  CAC  H29
CONECT      CAC    3 CAE  CAB  H30
CONECT      CAB    3 CAC  CAD  H31
CONECT      CAD    3 CAB  CAF  H32
CONECT      CAF    3 CAY  CAD  H33
CONECT      H1     1 C6
CONECT      H2     1 N2
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAJ
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAG
CONECT      H19    1 CBF
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 NAX
CONECT      H29    1 CAE
CONECT      H30    1 CAC
CONECT      H31    1 CAB
CONECT      H32    1 CAD
CONECT      H33    1 CAF
END   
HET    7XR             67
HETNAM     7XR 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-
HETNAM   2 7XR phenyl-purine-2,8-diamine
FORMUL      7XR    C27 H32 N8

RESIDUE   7XS     52
CONECT      N3     3 C9   C10  C12
CONECT      C4     4 C2   C5   H8   H9
CONECT      N2     2 C9   C8
CONECT      C7     3 C6   N1   N4
CONECT      C6     3 C7   C9   C5
CONECT      C9     3 N3   N2   C6
CONECT      C13    3 C18  O1   C14
CONECT      C20    4 N4   H25  H24  H23
CONECT      C8     3 N2   N1   H10
CONECT      N5     2 C5   N4
CONECT      C18    3 C13  C17  H19
CONECT      C16    3 C15  C17  O2
CONECT      C19    4 O2   H21  H20  H22
CONECT      C1     4 C2   H2   H1   H3
CONECT      C2     4 C4   C1   C3   H4
CONECT      C3     4 C2   H7   H6   H5
CONECT      C5     3 C4   C6   N5
CONECT      N1     2 C7   C8
CONECT      C10    4 N3   C11  H12  H11
CONECT      C11    4 C10  C12  O1   H13
CONECT      C12    4 N3   C11  H15  H14
CONECT      O1     2 C13  C11
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C16  C14  H17
CONECT      C17    3 C18  C16  H18
CONECT      O2     2 C16  C19
CONECT      N4     3 C7   C20  N5
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H25    1 C20
CONECT      H24    1 C20
CONECT      H23    1 C20
CONECT      H10    1 C8
CONECT      H19    1 C18
CONECT      H21    1 C19
CONECT      H20    1 C19
CONECT      H22    1 C19
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H12    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C11
CONECT      H15    1 C12
CONECT      H14    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C17
END   
HET    7XS             52
HETNAM     7XS 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-met
HETNAM   2 7XS hylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
FORMUL      7XS    C20 H25 N5 O2

RESIDUE   7XT     82
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C11  C13  C16  H2
CONECT      C11    4 C10  C12  C30  N10
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C10  H3   H4   H5
CONECT      C14    4 C15  C34  N13  H6
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C10  H7   H8   H9
CONECT      C17    4 C19  C27  N16  H10
CONECT      C19    4 C17  C20  H11  H12
CONECT      C2     3 C1   C3   H13
CONECT      C20    4 C19  C21  C24  H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  N23  H17  H43
CONECT      C23    4 C35  H18  H19  H20
CONECT      C24    3 C20  N23  O26
CONECT      C27    4 C17  O28  H21  H22
CONECT      C3     3 C2   C4   H23
CONECT      C30    4 C11  H24  H25  H26
CONECT      C34    4 C14  C35  H27  H28
CONECT      C35    4 C23  C34  C36  C37
CONECT      C36    4 C35  H29  H30  H31
CONECT      C37    4 C35  H32  H33  H34
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H35
CONECT      C6     3 C1   C5   H36
CONECT      C7     4 C4   O8   H37  H38
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H39
CONECT      N13    3 C12  C14  H40
CONECT      N16    3 C15  C17  H41
CONECT      N23    3 C22  C24  H44
CONECT      O26    1 C24
CONECT      O28    2 C27  H42
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C3
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
CONECT      H35    1 C5
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H38    1 C7
CONECT      H39    1 N10
CONECT      H40    1 N13
CONECT      H41    1 N16
CONECT      H42    1 O28
CONECT      H43    1 C22
CONECT      H44    1 N23
END   
HET    7XT             82
HETNAM     7XT N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-h
HETNAM   2 7XT ydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-meth
HETNAM   3 7XT yl-L-leucinamide
FORMUL      7XT    C28 H44 N4 O6

RESIDUE   7XU     70
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   H1
CONECT      C8     3 N7   N9   NAY
CONECT      N1     2 C6   C2
CONECT      N2     3 CBA  C2   H2
CONECT      N3     2 C4   C2
CONECT      CAS    4 CAQ  NBI  H3   H4
CONECT      CAQ    4 CAS  NBH  H5   H6
CONECT      NBH    3 CAQ  CAA  CAR
CONECT      CAA    4 NBH  H8   H9   H10
CONECT      CAR    4 NBH  CAT  H11  H12
CONECT      CAT    4 CAR  NBI  H13  H14
CONECT      NBI    3 CAS  CAT  CBB
CONECT      CBB    3 NBI  CAJ  CAI
CONECT      CAJ    3 CBB  CAH  H15
CONECT      CAH    3 CAJ  CBA  H16
CONECT      CAI    3 CBB  CAG  H17
CONECT      CAG    3 CAI  CBA  H18
CONECT      CBA    3 N2   CAH  CAG
CONECT      C2     3 N1   N2   N3
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CBG
CONECT      CBG    4 N9   CAO  CAP  H19
CONECT      CAO    4 CBG  CAM  H20  H21
CONECT      CAM    4 CAO  CAL  H22  H23
CONECT      CAL    4 CAM  CAN  H24  H25
CONECT      CAN    4 CAL  CAP  H26  H27
CONECT      CAP    4 CBG  CAN  H28  H29
CONECT      NAY    3 C8   CAZ  H30
CONECT      CAZ    3 NAY  CAE  CAF
CONECT      CAE    3 CAZ  CAC  H31
CONECT      CAC    3 CAE  CAB  H32
CONECT      CAB    3 CAC  CAD  H33
CONECT      CAD    3 CAB  CAF  H34
CONECT      CAF    3 CAZ  CAD  H35
CONECT      H1     1 C6
CONECT      H2     1 N2
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAJ
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAG
CONECT      H19    1 CBG
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAP
CONECT      H29    1 CAP
CONECT      H30    1 NAY
CONECT      H31    1 CAE
CONECT      H32    1 CAC
CONECT      H33    1 CAB
CONECT      H34    1 CAD
CONECT      H35    1 CAF
END   
HET    7XU             70
HETNAM     7XU 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-p
HETNAM   2 7XU henyl-purine-2,8-diamine
FORMUL      7XU    C28 H34 N8

RESIDUE   7XV     46
CONECT      N3     3 C7   C6   C5
CONECT      C4     4 C2   C5   H9   H8
CONECT      N2     2 C6   N1
CONECT      C7     3 N3   C8   O1
CONECT      C6     3 N3   N2   C9
CONECT      C9     3 C6   N4   H11
CONECT      C13    3 C12  C14  H16
CONECT      C8     3 C7   N4   H10
CONECT      C18    4 O2   H21  H20  H22
CONECT      C16    3 C15  C17  H19
CONECT      C1     4 C2   H1   H3   H2
CONECT      C2     4 C4   C1   C3   H4
CONECT      C3     4 C2   H6   H5   H7
CONECT      C5     3 N3   C4   N1
CONECT      N1     2 N2   C5
CONECT      N4     2 C9   C8
CONECT      O1     2 C7   C10
CONECT      C10    4 O1   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C16  C14  H18
CONECT      C17    3 C16  C12  O2
CONECT      O2     2 C18  C17
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H11    1 C9
CONECT      H16    1 C13
CONECT      H10    1 C8
CONECT      H21    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C18
CONECT      H19    1 C16
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C3
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H17    1 C14
CONECT      H18    1 C15
END   
HET    7XV             46
HETNAM     7XV 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]
HETNAM   2 7XV triazolo[4,3-a]pyrazine
FORMUL      7XV    C18 H22 N4 O2

RESIDUE   7XW     42
CONECT      N1     3 C5   S    H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 N1   C4   C1
CONECT      C6     3 C7   S    C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    4 C16  O3   H7   H8
CONECT      O2     1 S
CONECT      S      4 N1   C6   O2   O1
CONECT      O1     1 S
CONECT      C11    3 C6   C10  H9
CONECT      C9     3 C8   C10  H10
CONECT      C1     3 C5   O    N
CONECT      O      2 C1   C
CONECT      C      4 O    H11  H12  H13
CONECT      C3     3 C4   C2   C12
CONECT      C2     3 C3   N    H14
CONECT      N      2 C1   C2
CONECT      C12    3 C13  C3   C16
CONECT      C16    4 C15  C12  H15  H16
CONECT      O3     2 C15  C14
CONECT      C14    4 C13  O3   H17  H18
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C11
CONECT      H10    1 C9
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C2
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C14
CONECT      H18    1 C14
END   
HET    7XW             42
HETSYN     7XW N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]
HETSYN   2 7XW benzenesulfonamide
HETNAM     7XW N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl
HETNAM   2 7XW ]benzenesulfonamide
FORMUL      7XW    C17 H18 N2 O4 S

RESIDUE   7XX     29
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C7   C10  H4
CONECT      C5     3 C7   N14  H5
CONECT      C6     3 C2   C9   C11
CONECT      C7     3 C4   C5   C11
CONECT      C8     3 C3   C9   CL1
CONECT      C9     3 C6   C8   CL2
CONECT      C10    3 C4   C12  N14
CONECT      C11    3 C6   C7   O16
CONECT      C12    3 C10  N15  O17
CONECT      C13    4 N14  H6   H7   H8
CONECT      N14    3 C5   C10  C13
CONECT      N15    3 C12  H9   H10
CONECT      O16    1 C11
CONECT      O17    1 C12
CONECT      CL1    1 C8
CONECT      CL2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N15
CONECT      H10    1 N15
END   
HET    7XX             29
HETNAM     7XX 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2
HETNAM   2 7XX -carboxamide
FORMUL      7XX    C13 H10 Cl2 N2 O2

RESIDUE   7XY     66
CONECT      CAV    3 CBE  CBF  HAV
CONECT      CBE    3 CAV  CLF  CAN
CONECT      CLF    1 CBE
CONECT      CAN    3 CBE  CAM  HAN
CONECT      CAM    3 CAN  CAO  HAM
CONECT      CAO    3 CAM  CBF  HAO
CONECT      CBF    3 CAV  CAO  CAY
CONECT      CAY    4 CBF  NBL HAY1 HAY2
CONECT      NBL    3 CAY  CBD  CAZ
CONECT      CBD    3 NBL  OAB  CBC
CONECT      OAB    1 CBD
CONECT      CBC    3 CBD  OAE  OAA
CONECT      OAE    2 CBC HOAE
CONECT      OAA    1 CBC
CONECT      CAZ    4 NBL  CBG HAZ1 HAZ2
CONECT      CBG    3 CAZ  SBB  CAT
CONECT      SBB    2 CBG  CBJ
CONECT      CAT    3 CBG  CAU  HAT
CONECT      CAU    3 CAT  CBJ  HAU
CONECT      CBJ    3 SBB  CAU  SBM
CONECT      SBM    4 CBJ  OAC  OAD  NBA
CONECT      OAC    1 SBM
CONECT      OAD    1 SBM
CONECT      NBA    3 SBM  CAW HNBA
CONECT      CAW    4 NBA  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBK HAX1 HAX2
CONECT      CBK    4 CAX  CBI  CBH  HBK
CONECT      CBI    3 CBK  CAR  CAS
CONECT      CAR    3 CBI  CAK  HAR
CONECT      CAK    3 CAR  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAS  HAL
CONECT      CAS    3 CBI  CAL  HAS
CONECT      CBH    3 CBK  CAP  CAQ
CONECT      CAP    3 CBH  CAI  HAP
CONECT      CAI    3 CAP  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAQ  HAJ
CONECT      CAQ    3 CBH  CAJ  HAQ
CONECT      HAV    1 CAV
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HOAE    1 OAE
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HNBA    1 NBA
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBK    1 CBK
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    7XY             66
HETNAM     7XY {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFON
HETNAM   2 7XY YL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
FORMUL      7XY    C29 H27 Cl1 N2 O5 S2

RESIDUE   7Y0     62
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C6   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C1   C15  H5
CONECT      C6     3 C2   C16  H6
CONECT      C7     3 C13  C19  H7
CONECT      C8     3 C14  C20  H8
CONECT      C9     3 C13  N29  H9
CONECT      C10    3 C14  N30  H10
CONECT      C11    3 C3   C17  C21
CONECT      C12    3 C4   C18  C22
CONECT      C13    3 C7   C9   C21
CONECT      C14    3 C8   C10  C22
CONECT      C15    3 C5   C17  CL1
CONECT      C16    3 C6   C18  CL2
CONECT      C17    3 C11  C15  CL3
CONECT      C18    3 C12  C16  CL4
CONECT      C19    3 C7   C23  N29
CONECT      C20    3 C8   C24  N30
CONECT      C21    3 C11  C13  O33
CONECT      C22    3 C12  C14  O34
CONECT      C23    3 C19  N31  O35
CONECT      C24    3 C20  N32  O36
CONECT      C25    4 N29  H11  H12  H13
CONECT      C26    4 N30  H14  H15  H16
CONECT      C27    4 C28  N31  H17  H18
CONECT      C28    4 C27  N32  H19  H20
CONECT      N29    3 C9   C19  C25
CONECT      N30    3 C10  C20  C26
CONECT      N31    3 C23  C27  H21
CONECT      N32    3 C24  C28  H22
CONECT      O33    1 C21
CONECT      O34    1 C22
CONECT      O35    1 C23
CONECT      O36    1 C24
CONECT      CL1    1 C15
CONECT      CL2    1 C16
CONECT      CL3    1 C17
CONECT      CL4    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 N31
CONECT      H22    1 N32
END   
HET    7Y0             62
HETNAM     7Y0 4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(
HETNAM   2 7Y0 chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonyl
HETNAM   3 7Y0 amino]ethyl]-1-methyl-pyrrole-2-carboxamide
FORMUL      7Y0    C28 H22 Cl4 N4 O4

RESIDUE   7Y1     49
CONECT      N3     3 C6   C10  C1
CONECT      C6     3 N3   C15  N7
CONECT      C9     3 C2   N8   H1
CONECT      C13    3 C10  N12  H2
CONECT      C20    3 C21  C17  H3
CONECT      C21    3 C20  C19  C24
CONECT      C16    3 C19  C14  H4
CONECT      C19    3 C21  C16  H5
CONECT      C26    4 C24  H6   H7   H8
CONECT      C27    4 C25  H9   H10  H11
CONECT      C25    4 C27  C23  H12  H13
CONECT      C23    4 C25  O18  H14  H15
CONECT      O18    2 C23  C10
CONECT      C10    3 N3   C13  O18
CONECT      N12    2 C13  C15
CONECT      C15    3 C6   N12  H16
CONECT      N7     2 C6   N4
CONECT      N4     2 N7   C1
CONECT      C1     3 N3   N4   C2
CONECT      C2     3 C9   C1   C5
CONECT      N8     2 C9   N11
CONECT      N11    3 N8   C22  C5
CONECT      C22    4 N11  H18  H19  H20
CONECT      C5     3 C2   N11  C14
CONECT      C14    3 C16  C5   C17
CONECT      C17    3 C20  C14  H21
CONECT      C24    4 C21  C26  H22  H23
CONECT      H1     1 C9
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C15
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C17
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    7Y1             49
HETNAM     7Y1 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propox
HETNAM   2 7Y1 y[1,2,4]triazolo[4,3-a]pyrazine
FORMUL      7Y1    C20 H22 N6 O1

RESIDUE   7Y2     76
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C11  H2   H3   H4
CONECT      C11    4 C10  C12  C30  N10
CONECT      C12    3 C11  N13  O33
CONECT      C14    4 C15  C34  N13  H5
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C27  N16  H6
CONECT      C19    4 C17  C20  H7   H8
CONECT      C2     3 C1   C3   H9
CONECT      C20    4 C19  C21  C24  H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  N23  H13  H14
CONECT      C23    4 C35  H15  H16  H17
CONECT      C24    3 C20  N23  O26
CONECT      C27    4 C17  O28  H18  H19
CONECT      C3     3 C2   C4   H20
CONECT      C30    4 C11  H21  H22  H23
CONECT      C34    4 C14  C35  H24  H25
CONECT      C35    4 C23  C34  C36  C37
CONECT      C36    4 C35  H26  H27  H28
CONECT      C37    4 C35  H29  H30  H31
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H32
CONECT      C6     3 C1   C5   H33
CONECT      C7     4 C4   O8   H34  H35
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H36
CONECT      N13    3 C12  C14  H37
CONECT      N16    3 C15  C17  H38
CONECT      N23    3 C22  C24  H39
CONECT      O26    1 C24
CONECT      O28    2 C27  H40
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C3
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 N10
CONECT      H37    1 N13
CONECT      H38    1 N16
CONECT      H39    1 N23
CONECT      H40    1 O28
END   
HET    7Y2             76
HETNAM     7Y2 N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hyd
HETNAM   2 7Y2 roxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl
HETNAM   3 7Y2 -L-leucinamide
FORMUL      7Y2    C26 H40 N4 O6

RESIDUE   7Y3     19
CONECT      BR1    1 C3
CONECT      S2     2 C3   C6
CONECT      C3     3 BR1  S2   C4
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 S2   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C12  N11
CONECT      C12    3 N10  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  N11  H5
CONECT      N11    2 N10  C14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
END   
HET    7Y3             19
HETNAM     7Y3 1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
FORMUL      7Y3    C7 H5 Br1 N2 O2 S2

RESIDUE   7Y4     62
CONECT      C4     3 C2   C10  H1
CONECT      C7     3 C13  C11  C14
CONECT      C6     3 N26  N27  H2
CONECT      C9     3 C5   C11  C12
CONECT      C13    3 C7   N26  N30
CONECT      C20    4 N29  H3   H4   H5
CONECT      C21    4 N30  H6   H7   H8
CONECT      C8     3 C1   C2   C12
CONECT      C18    4 C15  C17  N32  H9
CONECT      C16    4 C15  N31  H10  H11
CONECT      C19    4 C24  H12  H13  H14
CONECT      C1     3 C8   C3   H15
CONECT      C2     3 C4   C8   H16
CONECT      C3     3 C1   C10  H17
CONECT      C5     3 C9   N25  H18
CONECT      C10    3 C4   C3   C24
CONECT      C11    3 C7   C9   N28
CONECT      C12    3 C9   C8   N29
CONECT      C14    3 C7   N27  N31
CONECT      C15    4 C18  C16  H19  H20
CONECT      C17    4 C18  N31  H21  H22
CONECT      C22    4 N32  H23  H24  H25
CONECT      C23    4 N32  H26  H27  H28
CONECT      C24    4 C19  C10  H29  H30
CONECT      N25    2 C5   N29
CONECT      N26    2 C6   C13
CONECT      N27    2 C6   C14
CONECT      N28    2 C11  N30
CONECT      N29    3 C20  C12  N25
CONECT      N30    3 C13  C21  N28
CONECT      N31    3 C16  C14  C17
CONECT      N32    3 C18  C22  C23
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C18
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C5
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
END   
HET    7Y4             62
HETNAM     7Y4 (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-
HETNAM   2 7Y4 1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethyl
HETNAM   3 7Y4 pyrrolidin-3-amine
FORMUL      7Y4    C24 H30 N8

RESIDUE   7Y5     82
CONECT      N1     3 C5   C6   C8
CONECT      N3     3 C13  C11  H1
CONECT      C4     4 C3   O1   H2   H3
CONECT      C5     3 N1   O1   O8
CONECT      C6     4 N1   C7   H4   H5
CONECT      C7     4 C6   N2   H6   H7
CONECT      C8     4 N1   C9   H8   H9
CONECT      C10    3 N2   C11  O7
CONECT      C13    3 N3   C14  O6
CONECT      C15    3 N4   C16  N5
CONECT      C17    3 C16  C18  H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C16  H12
CONECT      C22    3 C28  N5   N6
CONECT      C24    4 C26  C23  H13  H14
CONECT      C26    4 C24  C25  O5   H15
CONECT      C28    3 C22  C14  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C2     4 C1   C3   H20  H21
CONECT      C3     4 C4   C2   H22  H23
CONECT      O1     2 C4   C5
CONECT      C9     4 C8   N2   H24  H25
CONECT      N2     3 C7   C10  C9
CONECT      C11    4 N3   C10  C12  H26
CONECT      C12    4 C11  P1   H27  H28
CONECT      P1     4 C12  O2   O3   O4
CONECT      O2     2 P1   H29
CONECT      O3     1 P1
CONECT      O4     2 P1   H30
CONECT      C14    3 C13  C28  N4
CONECT      N4     2 C15  C14
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H31
CONECT      C19    3 C20  C18  H32
CONECT      N5     2 C15  C22
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 C24  N6   H33  H34
CONECT      C25    4 C26  N6   H35  H36
CONECT      O5     2 C26  C27
CONECT      C27    4 O5   H37  H38  H39
CONECT      O6     1 C13
CONECT      O7     1 C10
CONECT      O8     1 C5
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 O2
CONECT      H30    1 O4
CONECT      H31    1 C18
CONECT      H32    1 C19
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
END   
HET    7Y5             82
HETSYN     7Y5 [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{
HETSYN   2 7Y5 S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]c
HETSYN   3 7Y5 arbonylamino]-3-oxidanylidene-propyl]phosphonic acid; [
HETSYN   4 7Y5 (2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-m
HETSYN   5 7Y5 ethoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonyl
HETSYN   6 7Y5 amino]-3-oxidanylidene-propyl]phosphonic acid; 4-((R)-2
HETSYN   7 7Y5 -((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-
HETSYN   8 7Y5 4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-car
HETSYN   9 7Y5 boxylic acid butyl ester
HETNAM     7Y5 Selatogrel
FORMUL      7Y5    C28 H39 N6 O8 P

RESIDUE   7Y6     52
CONECT      CL     1 C12
CONECT      C12    3 CL   C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O2   C9
CONECT      O2     2 C14  C15
CONECT      C15    4 O2   C19  C16  H15
CONECT      C19    4 C15  C18 H191 H192
CONECT      C18    4 C19  N2  H181 H182
CONECT      N2     3 C18  C17  H2
CONECT      C17    4 N2   C16 H171 H172
CONECT      C16    4 C15  C17 H161 H162
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   O1   N1
CONECT      O1     1 C8
CONECT      N      2 C7   H
CONECT      N1     3 C8   C7   H1
CONECT      C7     3 N    N1   C6
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     3 C6   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   HA
CONECT      C20    3 C5   C1   H20
CONECT      C1     3 C2   C20  O
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H2     1 N2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H1     1 N1
CONECT      H      1 N
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    7Y6             52
HETNAM     7Y6 4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piper
HETNAM   2 7Y6 idin-4-yloxy-benzamide
FORMUL      7Y6    C21 H24 Cl1 N3 O3

RESIDUE   7Y7     58
CONECT      N3     3 C10  C2   N4
CONECT      C5     3 C1   N13  O20
CONECT      C6     3 C8   C15  C16
CONECT      C7     3 C1   N4   H1
CONECT      C8     3 C6   N9   O22
CONECT      C10    3 N3   C21  C30
CONECT      C15    3 C6   N11  C25
CONECT      C21    3 C10  C26  H2
CONECT      C26    3 C21  C27  C32
CONECT      C28    3 C19  C25  H3
CONECT      C1     3 C5   C7   C2
CONECT      C2     3 N3   C1   O24
CONECT      N4     2 N3   C7
CONECT      N9     3 C8   C14  H5
CONECT      N11    2 C15  C14
CONECT      C12    3 N17  N18  O23
CONECT      N13    3 C5   C19  H6
CONECT      C14    3 N9   N11  H7
CONECT      C16    3 C6   C19  H8
CONECT      N17    3 C12  C29  H9
CONECT      N18    3 C12  C27  H10
CONECT      C19    3 C28  N13  C16
CONECT      O20    1 C5
CONECT      O22    1 C8
CONECT      O23    1 C12
CONECT      O24    2 C2   H4
CONECT      C25    3 C15  C28  H11
CONECT      C27    4 C26  N18  H12  H13
CONECT      C29    3 N17  C33  C34
CONECT      C30    3 C10  C31  H14
CONECT      C31    3 C30  C32  H15
CONECT      C32    3 C26  C31  H16
CONECT      C33    3 C29  C36  H17
CONECT      C34    3 C29  C35  H18
CONECT      C35    3 C34  C37  H19
CONECT      C36    3 C33  C37  H20
CONECT      C37    3 C35  C36  H21
CONECT      H1     1 C7
CONECT      H2     1 C21
CONECT      H3     1 C28
CONECT      H5     1 N9
CONECT      H6     1 N13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H10    1 N18
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C37
CONECT      H4     1 O24
END   
HET    7Y7             58
HETNAM     7Y7 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcar
HETNAM   2 7Y7 bamoylamino)methyl]phenyl]pyrazole-4-carboxamide
FORMUL      7Y7    C26 H21 N7 O4

RESIDUE   7Y9     65
CONECT      C10    4 C06  H1   H2   H3
CONECT      C13    3 C08  C18  H4
CONECT      C15    3 C17  C11  H5
CONECT      C17    3 C15  O01  C16
CONECT      C20    3 O02  C18  C19
CONECT      C21    4 C22  O01  H6   H7
CONECT      C22    3 C21  C23  C25
CONECT      C24    3 C26  C23  C27
CONECT      C26    4 C24  O03  H8   H9
CONECT      C28    3 C25  C27  H10
CONECT      O01    2 C17  C21
CONECT      O02    2 C20  H11
CONECT      O03    2 C26  C29
CONECT      N04    2 C35  H12
CONECT      N05    3 C35  H13  H14
CONECT      C06    4 C10  C07  C08  C09
CONECT      C07    3 C06  C11  C12
CONECT      C08    3 C13  C06  C14
CONECT      C09    4 C06  H15  H16  H17
CONECT      C11    3 C15  C07  H18
CONECT      C12    3 C07  C16  H19
CONECT      C14    3 C08  C19  H20
CONECT      C16    3 C17  C12  H21
CONECT      C18    3 C13  C20  H22
CONECT      C19    3 C20  C14  H23
CONECT      C23    3 C22  C24  H24
CONECT      C25    3 C22  C28  H25
CONECT      C27    3 C24  C28  H26
CONECT      C29    3 O03  C30  C31
CONECT      C30    3 C29  C33  H27
CONECT      C31    3 C29  C34  H28
CONECT      C32    3 C33  C34  C35
CONECT      C33    3 C30  C32  H29
CONECT      C34    3 C31  C32  H30
CONECT      C35    3 N04  N05  C32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 O02
CONECT      H12    1 N04
CONECT      H13    1 N05
CONECT      H14    1 N05
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C27
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C33
CONECT      H30    1 C34
END   
HET    7Y9             65
HETNAM     7Y9 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methy
HETNAM   2 7Y9 l]phenyl]methoxy]benzenecarboximidamide
FORMUL      7Y9    C30 H30 N2 O3

RESIDUE   7YA     47
CONECT      N3     3 C2   N5   C9
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C22  C11
CONECT      C20    3 C11  C25  H3
CONECT      C21    3 C14  C19  C27
CONECT      C22    3 C10  N17  H4
CONECT      C24    3 C26  C9   H5
CONECT      C26    3 C24  C27  H6
CONECT      C28    4 C18  H7   H8   H9
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O15
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C11  H11
CONECT      C9     3 N3   C24  C14
CONECT      C11    3 C10  C20  N6
CONECT      C12    3 N13  O16  C18
CONECT      N13    3 C12  C19  H12
CONECT      C14    3 C21  C9   H13
CONECT      O15    2 C2   H10
CONECT      O16    1 C12
CONECT      N17    2 C22  C25
CONECT      C18    4 C28  C12  O23  H14
CONECT      C19    4 C21  N13  H15  H16
CONECT      O23    2 C18  H17
CONECT      C25    3 C20  N17  H18
CONECT      C27    3 C21  C26  H19
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H11    1 N6
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 O23
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H10    1 O15
END   
HET    7YA             47
HETNAM     7YA (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyr
HETNAM   2 7YA idin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
FORMUL      7YA    C20 H19 N5 O3

RESIDUE   7YB     78
CONECT      C1     3 C2   C6   C7
CONECT      C10    4 C11  C30  H1   H2
CONECT      C11    4 C10  C12  C30  N10
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  C26  C34  H3
CONECT      C14    4 C15  C34  N13  H4
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  H5   H6
CONECT      C17    4 C19  C8   N16  H7
CONECT      C18    4 C16  C23  H8   H9
CONECT      C19    4 C17  C20  H10  H11
CONECT      C2     3 C1   C3   H12
CONECT      C20    4 C19  C21  C24  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N23  H16  H17
CONECT      C23    4 C18  C25  H18  H19
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C23  C26  H20  H21
CONECT      C26    4 C13  C25  H22  H23
CONECT      C3     3 C2   C4   H24
CONECT      C30    4 C10  C11  H25  H26
CONECT      C34    4 C13  C14  H27  H28
CONECT      C4     3 C3   C5   H29
CONECT      C5     3 C4   C6   H30
CONECT      C6     3 C1   C5   H31
CONECT      C7     4 C1   O8   H32  H33
CONECT      C8     4 C17  O9   H34  H35
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H36
CONECT      N13    3 C12  C14  H37
CONECT      N16    3 C15  C17  H38
CONECT      N23    3 C22  C24  H39
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      O9     2 C8   H40
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C3
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C4
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C8
CONECT      H35    1 C8
CONECT      H36    1 N10
CONECT      H37    1 N13
CONECT      H38    1 N16
CONECT      H39    1 N23
CONECT      H40    1 O9
END   
HET    7YB             78
HETNAM     7YB benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S
HETNAM   2 7YB )-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2
HETNAM   3 7YB -yl]carbamoyl}cyclopropyl)carbamate
FORMUL      7YB    C28 H40 N4 O6

RESIDUE   7YC     36
CONECT      C10    2 C08  N11
CONECT      N12    3 C09  C23  C19
CONECT      C21    4 C22  O20  H1   H10
CONECT      C22    4 C21  C23  H2   H11
CONECT      O15    1 N14
CONECT      N14    3 O15  O16  C03
CONECT      O16    1 N14
CONECT      C03    3 N14  C04  C02
CONECT      C04    3 C03  C05  H3
CONECT      C02    3 C03  O17  C01
CONECT      O17    2 C02  H4
CONECT      C01    3 C02  O18  C06
CONECT      O18    2 C01  H5
CONECT      C06    3 C01  C05  H6
CONECT      C05    3 C04  C06  C07
CONECT      C07    3 C05  C08  H7
CONECT      C08    3 C10  C07  C09
CONECT      N11    1 C10
CONECT      C09    3 N12  C08  O13
CONECT      O13    1 C09
CONECT      C23    4 N12  C22  H8   H12
CONECT      O20    2 C21  C19
CONECT      C19    4 N12  O20  H9   H13
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C04
CONECT      H4     1 O17
CONECT      H5     1 O18
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C23
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C19
END   
HET    7YC             36
HETNAM     7YC (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan
HETNAM   2 7YC -3-ylcarbonyl)prop-2-enenitrile
FORMUL      7YC    C14 H13 N3 O6

RESIDUE   7YE     60
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   N31  O5
CONECT      C6     3 C7   C2   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C30  C9
CONECT      C15    4 C14  F17  F18  F16
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C26    3 C27  C25  H7
CONECT      C28    3 C19  C27  C23
CONECT      C32    4 C33  N31  H8   H9
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H10
CONECT      C37    3 C38  N36  H11
CONECT      N36    2 C37  C35
CONECT      C35    3 N36  C34  H12
CONECT      C34    3 C33  C35  C39
CONECT      C39    4 C34  N31  H13  H14
CONECT      N31    3 C4   C32  C39
CONECT      O5     1 C4
CONECT      C2     3 N3   C6   C1
CONECT      C1     3 C2   C30  H15
CONECT      C30    3 C8   C1   H16
CONECT      C9     3 C8   C29  N10
CONECT      C29    4 C9   C14  H17  H18
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H19
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C15  C29  C12  C19
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      F16    1 C15
CONECT      C19    3 C20  C28  C14
CONECT      C27    3 C26  C28  H20
CONECT      C25    3 C26  N24  H21
CONECT      N24    2 C25  C23
CONECT      C23    3 C22  C28  N24
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H10    1 C38
CONECT      H11    1 C37
CONECT      H12    1 C35
CONECT      H13    1 C39
CONECT      H14    1 C39
CONECT      H15    1 C1
CONECT      H16    1 C30
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 N11
CONECT      H20    1 C27
CONECT      H21    1 C25
END   
HET    7YE             60
HETSYN     7YE N-[4-[(5R)-6-oxo-5-quinolin-5-yl-5-(trifluoromethyl)-1,
HETSYN   2 7YE 4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-
HETSYN   3 7YE c]pyridine-2-carboxamide
HETNAM     7YE N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoro
HETNAM   2 7YE methyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropy
HETNAM   3 7YE rrolo[3,4-c]pyridine-2-carboxamide
FORMUL      7YE    C28 H21 F3 N6 O2

RESIDUE   7YF     43
CONECT      C5     3 O2   C4   N2
CONECT      O2     1 C5
CONECT      C4     4 C5   N1   C3   H17
CONECT      N1     3 C4   C1   H18
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C1   H20
CONECT      C1     3 N1   C2   O1
CONECT      O1     1 C1
CONECT      N2     3 C5   C6   H16
CONECT      C6     4 N2   C7   H14  H15
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   H13
CONECT      C8     4 N3   C9   C10  H6
CONECT      C9     3 C8   O4   H5
CONECT      O4     1 C9
CONECT      C10    4 C8   C11  H1   H2
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  N4   H3   H4
CONECT      N4     3 C12  C13  H9
CONECT      C13    3 N4   N6   N5
CONECT      N6     3 C13  H10  H11
CONECT      N5     2 C13  H12
CONECT      H17    1 C4
CONECT      H18    1 N1
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H16    1 N2
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H5     1 C9
CONECT      H13    1 N3
CONECT      H6     1 C8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H9     1 N4
CONECT      H10    1 N6
CONECT      H11    1 N6
CONECT      H12    1 N5
END   
HET    7YF             43
HETNAM     7YF (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pent
HETNAM   2 7YF an-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1
HETNAM   3 7YF ,2-dihydropyrrole-2-carboxamide
FORMUL      7YF    C13 H20 N6 O4

RESIDUE   7YG     54
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     4 N2   C5  H41C H42C
CONECT      C5     4 C4   N6  H51C H52C
CONECT      N6     3 C5   S7   H6
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  C17  N21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N31
CONECT      C20    3 C19  N21  C22
CONECT      N21    2 C16  C20
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H30
CONECT      N31    3 C19 H311 H312
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H6     1 N6
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    7YG             54
HETNAM     7YG 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)
HETNAM   2 7YG -N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
FORMUL      7YG    C20 H23 N7 O3 S1

RESIDUE   7YH     90
CONECT      O14    1 P13
CONECT      P13    4 O14  O15  O16  O12
CONECT      O15    2 P13  H1
CONECT      O16    2 P13  C17
CONECT      C17    4 O16  C18  H2   H3
CONECT      C18    4 C17  N19  H4   H5
CONECT      N19    4 C18  C22  C21  C20
CONECT      C22    4 N19  H6   H7   H8
CONECT      C21    4 N19  H9   H10  H11
CONECT      C20    4 N19  H12  H13  H14
CONECT      O12    2 P13  C11
CONECT      C11    4 O12  C10  H15  H16
CONECT      C10    4 C11  O9   C23  H17
CONECT      O9     2 C10  C7
CONECT      C7     3 O9   O8   C6
CONECT      O8     1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H18
CONECT      C4     3 C5   BR1  C3
CONECT      BR1    1 C4
CONECT      C3     3 C4   C2   H19
CONECT      C1     3 C6   C2   H20
CONECT      C2     3 C3   C1   I1
CONECT      I1     1 C2
CONECT      C23    4 C10  O24  H21  H22
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  C28  H23  H24
CONECT      C28    4 C27  C29  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C31  C33  H33  H34
CONECT      C33    4 C32  C34  H35  H36
CONECT      C34    4 C33  C35  H37  H38
CONECT      C35    4 C34  C36  H39  H40
CONECT      C36    4 C35  C37  H41  H42
CONECT      C37    4 C36  C38  H43  H44
CONECT      C38    4 C37  C39  H45  H46
CONECT      C39    4 C38  H47  H48  H49
xxCONECT      H1     1 O15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C5
CONECT      H19    1 C3
CONECT      H20    1 C1
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C38
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 C39
CONECT      H49    1 C39
END   
HET    7YH             90
HETNAM     7YH 2-[[(2R)-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-t
HETNAM   2 7YH etradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-t
HETNAM   3 7YH rimethyl-azanium
FORMUL      7YH    C29 H49 Br1 I1 N1 O8 P1 1+

RESIDUE   7YI     72
CONECT      C1     3 C2   C6   H1
CONECT      C11    4 C12  C30  N10  H2
CONECT      C12    3 C11  N13  O33
CONECT      C14    4 C15  C34  N13  H3
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C25  N16  H4
CONECT      C19    4 C17  C20  H5   H6
CONECT      C2     3 C1   C3   H7
CONECT      C20    4 C19  C21  C24  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  N23  H11  H12
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C17  O27  H13  H14
CONECT      C28    4 C29  C8   H15  H16
CONECT      C29    4 C28  C8   H17  H18
CONECT      C3     3 C2   C4   H19
CONECT      C30    4 C11  C31  C32  H20
CONECT      C31    4 C30  C32  H21  H22
CONECT      C32    4 C30  C31  H23  H24
CONECT      C34    4 C14  C8   H25  H26
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H27
CONECT      C6     3 C1   C5   H28
CONECT      C7     4 C4   O8   H29  H30
CONECT      C8     4 C28  C29  C34  H31
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H32
CONECT      N13    3 C12  C14  H33
CONECT      N16    3 C15  C17  H34
CONECT      N23    3 C22  C24  H35
CONECT      O26    1 C24
CONECT      O27    2 C25  H36
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C2
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C3
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H32    1 N10
CONECT      H33    1 N13
CONECT      H34    1 N16
CONECT      H35    1 N23
CONECT      H36    1 O27
END   
HET    7YI             72
HETNAM     7YI benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(
HETNAM   2 7YI 2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}
HETNAM   3 7YI amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate
FORMUL      7YI    C26 H36 N4 O6

RESIDUE   7YJ     53
CONECT      N3     3 C2   N5   C9
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C22  C11
CONECT      C15    3 C21  C9   H3
CONECT      C20    3 C26  C11  H4
CONECT      C21    3 C15  C28  C19
CONECT      C22    3 C10  N18  H5
CONECT      C26    3 C20  N18  H6
CONECT      C28    3 C21  C27  H7
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O16
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C11  H9
CONECT      C9     3 N3   C15  C25
CONECT      C11    3 C10  C20  N6
CONECT      C12    3 N13  C14  O17
CONECT      N13    3 C12  C19  H10
CONECT      C14    4 C12  C23  O24  H11
CONECT      O16    2 C2   H8
CONECT      O17    1 C12
CONECT      N18    2 C22  C26
CONECT      C19    4 C21  N13  H12  H13
CONECT      C23    4 C14  C29  C30  H14
CONECT      O24    2 C14  H15
CONECT      C25    3 C9   C27  H16
CONECT      C27    3 C28  C25  H17
CONECT      C29    4 C23  H18  H19  H20
CONECT      C30    4 C23  H21  H22  H23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H9     1 N6
CONECT      H10    1 N13
CONECT      H11    1 C14
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C23
CONECT      H15    1 O24
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H8     1 O16
END   
HET    7YJ             53
HETNAM     7YJ (2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyr
HETNAM   2 7YJ idin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamid
HETNAM   3 7YJ e
FORMUL      7YJ    C22 H23 N5 O3

RESIDUE   7YK     59
CONECT      CAJ    4 CAK  CAI  H1   H2
CONECT      CAK    4 CAJ  OAL  H3   H4
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H5   H6
CONECT      CAN    4 CAM  CAI  H7   H8
CONECT      CAI    4 CAJ  CAN  NAC  H9
CONECT      NAC    3 CAI  NAB  CAD
CONECT      NAB    2 NAC  CAA
CONECT      CAD    3 NAC  OAE  CAF
CONECT      OAE    1 CAD
CONECT      CAF    4 CAD  CAG  H10  H11
CONECT      CAG    4 CAF  CAH  CAA  H12
CONECT      CAH    4 CAG  H13  H14  H15
CONECT      CAA    3 NAB  CAG  CAO
CONECT      CAO    3 CAA  CBF  CAP
CONECT      CBF    3 CAO  CBE  H16
CONECT      CBE    3 CBF  CAR  H17
CONECT      CAP    3 CAO  CAQ  H18
CONECT      CAQ    3 CAP  CAR  H19
CONECT      CAR    3 CBE  CAQ  NAS
CONECT      NAS    3 CAR  CAT  H20
CONECT      CAT    3 NAS  OBD  NAU
CONECT      OBD    1 CAT
CONECT      NAU    3 CAT  CAY  CAV
CONECT      CAY    4 NAU  CAX  H21  H22
CONECT      CAX    3 CAY  CAZ  CAW
CONECT      CAZ    3 CAX  CBA  H23
CONECT      CBA    3 CAZ  NBB  H24
CONECT      NBB    2 CBA  CBC
CONECT      CBC    3 NBB  CAW  H25
CONECT      CAW    3 CAX  CBC  CAV
CONECT      CAV    4 NAU  CAW  H26  H27
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAI
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CBF
CONECT      H17    1 CBE
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 NAS
CONECT      H21    1 CAY
CONECT      H22    1 CAY
CONECT      H23    1 CAZ
CONECT      H24    1 CBA
CONECT      H25    1 CBC
CONECT      H26    1 CAV
CONECT      H27    1 CAV
END   
HET    7YK             59
HETNAM     7YK N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-d
HETNAM   2 7YK ihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]p
HETNAM   3 7YK yridine-2-carboxamide
FORMUL      7YK    C24 H27 N5 O3

RESIDUE   7YL     14
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CD   H
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 N    CG   OE
CONECT      OE     1 CD
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    7YL             14
HETNAM     7YL (2R)-5-oxidanylidene-1,2-dihydropyrrole-2-carboxylic ac
HETNAM   2 7YL id
FORMUL      7YL    C5 H5 N1 O3

RESIDUE   7YM     60
CONECT      N3     3 C2   N4   C18
CONECT      C5     3 C13  C12  N16
CONECT      C7     3 C1   N20  O24
CONECT      C8     3 N6   N11  N28
CONECT      C10    3 C1   N4   H1
CONECT      C13    3 C5   N9   C35
CONECT      C17    3 N16  N23  O26
CONECT      C21    3 C22  C14  H2
CONECT      C22    3 C21  N20  C30
CONECT      C1     3 C7   C10  C2
CONECT      C2     3 N3   C1   O27
CONECT      N4     2 N3   C10
CONECT      N6     3 C8   C14  H4
CONECT      N9     2 C13  O15
CONECT      N11    2 C8   C19
CONECT      C12    3 C5   O15  C33
CONECT      C14    3 C21  N6   C19
CONECT      O15    2 N9   C12
CONECT      N16    3 C5   C17  H6
CONECT      C18    3 N3   C25  C34
CONECT      C19    3 N11  C14  C29
CONECT      N20    3 C7   C22  H7
CONECT      N23    3 C17  C32  H8
CONECT      O24    1 C7
CONECT      C25    3 C18  C31  H9
CONECT      O26    1 C17
CONECT      O27    2 C2   H3
CONECT      N28    3 C8   H10  H11
CONECT      C29    3 C19  C30  H12
CONECT      C30    3 C22  C29  H13
CONECT      C31    3 C25  C32  C37
CONECT      C32    4 N23  C31  H14  H15
CONECT      C33    4 C12  H16  H17  H18
CONECT      C34    3 C18  C36  H19
CONECT      C35    4 C13  H20  H21  H22
CONECT      C36    3 C34  C37  H23
CONECT      C37    3 C31  C36  H24
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H4     1 N6
CONECT      H6     1 N16
CONECT      H7     1 N20
CONECT      H8     1 N23
CONECT      H9     1 C25
CONECT      H10    1 N28
CONECT      H11    1 N28
CONECT      H12    1 C29
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H3     1 O27
END   
HET    7YM             60
HETNAM     7YM N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1
HETNAM   2 7YM ,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxyp
HETNAM   3 7YM yrazole-4-carboxamide
FORMUL      7YM    C24 H23 N9 O4

RESIDUE   7YN     50
CONECT      C10    4 C01  C11  H1   H2
CONECT      C20    3 C22  C19  H3
CONECT      C22    3 C20  C24  C23
CONECT      C24    4 C22  C25  C27  O26
CONECT      C01    3 C10  C02  C03
CONECT      C02    3 C01  C04  N13
CONECT      C03    3 C01  C05  C12
CONECT      C04    3 C02  C06  C07
CONECT      C05    3 C03  C06  H4
CONECT      C06    3 C04  C05  C09
CONECT      C07    4 C04  C08  H5   H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C06  C08  H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C03  C11  H11  H12
CONECT      C14    3 N13  N15  O16
CONECT      C19    3 C20  O21  S17
CONECT      C23    3 C22  O21  H13
CONECT      C25    4 C24  H14  H15  H16
CONECT      C27    4 C24  H17  H18  H19
CONECT      N13    3 C02  C14  H20
CONECT      N15    3 C14  S17  H21
CONECT      O16    1 C14
CONECT      O18    1 S17
CONECT      O21    2 C19  C23
CONECT      O26    2 C24  H22
CONECT      O28    1 S17
CONECT      S17    4 C19  N15  O18  O28
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 N13
CONECT      H21    1 N15
CONECT      H22    1 O26
END   
HET    7YN             50
HETNAM     7YN 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,
HETNAM   2 7YN 3,5-tetrahydro-s-indacen-4-yl)urea
FORMUL      7YN    C20 H22 N2 O5 S1

RESIDUE   7YO     16
CONECT      C5     3 O2   C4   OXT
CONECT      O2     1 C5
CONECT      C4     4 C5   N1   C3   H23
CONECT      N1     3 C4   C1   H24
CONECT      C3     4 C4   C2   H25  H26
CONECT      C2     4 C3   C1   H27  H28
CONECT      C1     3 N1   C2   O1
CONECT      O1     1 C1
CONECT      H23    1 C4
CONECT      H24    1 N1
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      OXT    2 C5   HXT
CONECT      HXT    1 OXT
END   
HET    7YO             16
HETNAM     7YO (2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid
FORMUL      7YO    C5 H7 N1 O3

RESIDUE   7YP     50
CONECT      C5     4 C15  N27  H1   H2
CONECT      C6     4 C1   C9   O24  H3
CONECT      C7     3 O13  C18  N19
CONECT      C10    4 C3   N4   H4   H5
CONECT      C15    3 C5   C21  C11
CONECT      C17    3 C9   C23  H6
CONECT      C20    3 C22  C23  O25
CONECT      C21    3 C15  C14  H7
CONECT      C22    3 C20  C16  H8
CONECT      C26    4 O24  H9   H10  H11
CONECT      C1     3 C6   N4   O12
CONECT      C2     3 C3   O8   C11
CONECT      C3     3 C10  C2   C14
CONECT      N4     3 C10  C1   H12
CONECT      O8     2 C2   C18
CONECT      C9     3 C6   C17  C16
CONECT      C11    3 C15  C2   H13
CONECT      O12    1 C1
CONECT      O13    1 C7
CONECT      C14    3 C21  C3   H14
CONECT      C16    3 C22  C9   H15
CONECT      C18    4 C7   O8   H16  H17
CONECT      N19    3 C7   H18  H19
CONECT      C23    3 C17  C20  H20
CONECT      O24    2 C6   C26
CONECT      O25    2 C20  H21
CONECT      N27    3 C5   H22  H23
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 N4
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N19
CONECT      H19    1 N19
CONECT      H20    1 C23
CONECT      H21    1 O25
CONECT      H22    1 N27
CONECT      H23    1 N27
END   
HET    7YP             50
HETSYN     7YP N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methy
HETSYN   2 7YP l]-2-(4-hydroxyphenyl)-2-methoxyacetamide
HETNAM     7YP (2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylid
HETNAM   2 7YP ene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy
HETNAM   3 7YP -ethanami de
FORMUL      7YP    C19 H23 N3 O5

RESIDUE   7YQ     93
CONECT      C1     3 C2   C6   C7
CONECT      C10    4 C27  C28  C29  O5
CONECT      C11    4 C12  C30  N10  H1
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  C26  C34  H2
CONECT      C14    4 C15  C34  N13  H3
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  H4   H5
CONECT      C17    4 C19  C8   N16  H6
CONECT      C18    4 C16  C23  H7   H8
CONECT      C19    4 C17  C20  H9   H10
CONECT      C2     3 C1   C3   H11
CONECT      C20    4 C19  C21  C24  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  N23  H15  H16
CONECT      C23    4 C18  C25  H17  H18
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C23  C26  H19  H20
CONECT      C26    4 C13  C25  H21  H22
CONECT      C27    4 C10  H23  H24  H25
CONECT      C28    4 C10  H26  H27  H28
CONECT      C29    4 C10  H29  H30  H31
CONECT      C3     3 C2   C4   CL7
CONECT      C30    4 C11  C31  O5   H32
CONECT      C31    4 C30  H33  H34  H35
CONECT      C34    4 C13  C14  H36  H37
CONECT      C4     3 C3   C5   H38
CONECT      C5     3 C4   C6   H39
CONECT      C6     3 C1   C5   H40
CONECT      C7     4 C1   O8   H41  H42
CONECT      C8     4 C17  O9   H43  H44
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H45
CONECT      N13    3 C12  C14  H46
CONECT      N16    3 C15  C17  H47
CONECT      N23    3 C22  C24  H48
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O5     2 C10  C30
CONECT      O8     2 C7   C9
CONECT      O9     2 C8   H49
CONECT      CL7    1 C3
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C4
CONECT      H39    1 C5
CONECT      H40    1 C6
CONECT      H41    1 C7
CONECT      H42    1 C7
CONECT      H43    1 C8
CONECT      H44    1 C8
CONECT      H45    1 N10
CONECT      H46    1 N13
CONECT      H47    1 N16
CONECT      H48    1 N23
CONECT      H49    1 O9
END   
HET    7YQ             93
HETNAM     7YQ O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-th
HETNAM   2 7YQ reonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrr
HETNAM   3 7YQ olidin-3-yl]propan-2-yl}-L-alaninamide
FORMUL      7YQ    C32 H49 Cl N4 O7

RESIDUE   7YR     61
CONECT      C5     3 O2   C4   N2
CONECT      O2     1 C5
CONECT      C4     4 C5   N1   C3   H23
CONECT      N1     3 C4   C1   H24
CONECT      C3     4 C4   C2   H25  H26
CONECT      C2     4 C3   C1   H27  H28
CONECT      C1     3 N1   C2   O1
CONECT      O1     1 C1
CONECT      N2     3 C5   C6   H22
CONECT      C6     4 N2   C7   H20  H21
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   H19
CONECT      C8     4 N3   C9   C10  H12
CONECT      C9     3 C8   O4   N7
CONECT      O4     1 C9
CONECT      C10    4 C8   C11  H1   H2
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  N4   H3   H4
CONECT      N4     3 C12  C13  H15
CONECT      C13    3 N4   N6   N5
CONECT      N6     3 C13  H16  H17
CONECT      N5     2 C13  H18
CONECT      N7     3 C9   C14  H5
CONECT      C14    3 N7   C19  C15
CONECT      C19    3 C14  C18  H6
CONECT      C18    3 C19  C17  H7
CONECT      C17    3 C18  N8   C16
CONECT      N8     3 C17  O6   O5
CONECT      O6     2 N8   H10
CONECT      O5     2 N8   H11
CONECT      C16    3 C17  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      H23    1 C4
CONECT      H24    1 N1
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      H22    1 N2
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H19    1 N3
CONECT      H12    1 C8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H15    1 N4
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 N5
CONECT      H5     1 N7
CONECT      H6     1 C19
CONECT      H7     1 C18
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 O6
CONECT      H11    1 O5
END   
HET    7YR             61
HETNAM     7YR (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino
HETNAM   2 7YR ]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-
HETNAM   3 7YR 2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-ca
HETNAM   4 7YR rboxamide
FORMUL      7YR    C19 H28 N8 O6

RESIDUE   7YS     54
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 C4   C7   N6
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   N9   C31
CONECT      C15    3 C14  C16  C23
CONECT      C17    4 C16  O18  C19  H2
CONECT      C20    3 C21  C16 CL25
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H3
CONECT      C28    4 N10  C29  H4   H5
CONECT      C1     3 C2   N6   O18
CONECT      C2     3 N3   C1   N32
CONECT      N6     2 C5   C1
CONECT      N9     2 C8   N10
CONECT      N10    3 C28  N9   C11
CONECT      C11    3 C7   N10  C12
CONECT      C12    4 C11  N13  H6   H7
CONECT      N13    3 C12  C14  C27
CONECT      C14    3 C15  N13  O26
CONECT      C16    3 C15  C17  C20
CONECT      O18    2 C17  C1
CONECT      C19    4 C17  H8   H9   H10
CONECT      C23    3 C15  C22  H11
CONECT      F24    1 C21
CONECT     CL25    1 C20
CONECT      O26    1 C14
CONECT      C27    4 N13  H12  H13  H14
CONECT      C29    4 C28  O30  H15  H16
CONECT      O30    2 C29  H17
CONECT      C31    4 C8   H18  H19  H20
CONECT      N32    3 C2   H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C17
CONECT      H3     1 C22
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 O30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 N32
CONECT      H22    1 N32
END   
HET    7YS             54
HETNAM     7YS (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,
HETNAM   2 7YS 10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,
HETNAM   3 7YS 3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
FORMUL      7YS    C21 H22 Cl1 F1 N6 O3

RESIDUE   7YT     48
CONECT      CAP    4 CAQ  NAO  H1   H2
CONECT      CAQ    3 CAP  CAW  CAR
CONECT      CAW    3 CAQ  CAV  H3
CONECT      CAV    3 CAW  CAU  H4
CONECT      CAU    3 CAV  NAT  H5
CONECT      NAT    2 CAU  CAR
CONECT      CAR    3 CAQ  NAT  CAS
CONECT      CAS    4 CAR  NAO  H6   H7
CONECT      NAO    3 CAP  CAS  CAN
CONECT      CAN    3 NAO  OAX  NAM
CONECT      OAX    1 CAN
CONECT      NAM    3 CAN  CAL  H8
CONECT      CAL    3 NAM  CAY  CAK
CONECT      CAY    3 CAL  CAZ  H9
CONECT      CAZ    3 CAY  CAI  H10
CONECT      CAK    3 CAL  CAJ  H11
CONECT      CAJ    3 CAK  CAI  H12
CONECT      CAI    3 CAZ  CAJ  CAB
CONECT      CAB    3 CAI  NAC  CAA
CONECT      NAC    2 CAB  NAD
CONECT      NAD    3 NAC  CAH  CAE
CONECT      CAH    4 NAD  H13  H14  H15
CONECT      CAE    3 NAD  OAF  CAG
CONECT      OAF    1 CAE
CONECT      CAG    4 CAE  CAA  H16  H17
CONECT      CAA    4 CAB  CAG  CBA  H18
CONECT      CBA    4 CAA  H19  H20  H21
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAW
CONECT      H4     1 CAV
CONECT      H5     1 CAU
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 NAM
CONECT      H9     1 CAY
CONECT      H10    1 CAZ
CONECT      H11    1 CAK
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAG
CONECT      H17    1 CAG
CONECT      H18    1 CAA
CONECT      H19    1 CBA
CONECT      H20    1 CBA
CONECT      H21    1 CBA
END   
HET    7YT             48
HETSYN     7YT N-[4-[(4R)-1,4-Dimethyl-6-oxo-4,5-dihydropyridazin-3-yl
HETSYN   2 7YT ]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamid
HETSYN   3 7YT e
HETNAM     7YT N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyri
HETNAM   2 7YT dazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-
HETNAM   3 7YT carboxamide
FORMUL      7YT    C20 H21 N5 O2

RESIDUE   7YU     78
CONECT      C10    3 O4   C9   C11
CONECT      C13    3 C7   C8   C12
CONECT      C15    4 C20  C1   C14  H1
CONECT      C17    3 O6   C18  N5
CONECT      C20    4 C15  C21  C1   C25
CONECT      C21    3 C20  C22  N2
CONECT      C22    3 C21  C23  H2
CONECT      C24    3 N3   C23  C25
CONECT      C26    3 C4   N4   C27
CONECT      C28    4 C29  C30  H3   H4
CONECT      C1     4 C15  C20  H5   H6
CONECT      C2     4 O4   H7   H8   H9
CONECT      C3     4 S1   H10  H11  H12
CONECT      S1     2 C3   C4
CONECT      O1     1 C4
CONECT      C4     3 C26  S1   O1
CONECT      C5     4 O8   H13  H14  H15
CONECT      O2     2 C32  H16
CONECT      O3     2 C9   H17
CONECT      O4     2 C10  C2
CONECT      O5     1 C16
CONECT      N1     3 C6   C12  H18
CONECT      C6     3 N1   C7   C16
CONECT      C7     3 C13  C6   H19
CONECT      C8     3 C13  C9   H20
CONECT      C9     3 C10  O3   C8
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  N1   C11
CONECT      C14    4 C15  N2   H22  H23
CONECT      C16    3 O5   C6   N2
CONECT      O6     1 C17
CONECT      O7     1 C23
CONECT      N2     3 C21  C14  C16
CONECT      N3     3 C24  C18  H25
CONECT      C18    3 C17  N3   C19
CONECT      C19    3 C18  C25  H26
CONECT      C23    3 C22  C24  O7
CONECT      C25    3 C20  C24  C19
CONECT      N4     3 C26  C34  H28
CONECT      C27    3 C26  C35  H29
CONECT      C29    4 C28  N5   H30  H31
CONECT      N5     3 C17  C29  C31
CONECT      O8     2 C5   C33
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 N5   C30  C32
CONECT      C32    3 O2   C31  C33
CONECT      C33    3 O8   C32  C34
CONECT      C34    3 N4   C33  C35
CONECT      C35    3 C27  C30  C34
CONECT      H1     1 C15
CONECT      H2     1 C22
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 O2
CONECT      H17    1 O3
CONECT      H18    1 N1
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C11
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H25    1 N3
CONECT      H26    1 C19
CONECT      H28    1 N4
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C29
END   
HET    7YU             78
HETNAM     7YU (+)-Yatakemycin
FORMUL      7YU    C35 H29 N5 O8 S1

RESIDUE   7YV     42
CONECT      C10    3 O01  N02  C06
CONECT      C13    3 C15  C11  C18
CONECT      C15    3 C13  C16 H151
CONECT      C17    4 C12 H172 H173 H171
CONECT      O01    1 C10
CONECT      N02    3 C10  C11 H021
CONECT      C03    4 C05  C06  C08 H031
CONECT      C04    4 C05  C07  C09 H041
CONECT      C05    4 C03  C04 H051 H052
CONECT      C06    4 C10  C03  C07 H061
CONECT      C07    4 C04  C06 H071 H072
CONECT      C08    4 C03  C09 H082 H081
CONECT      C09    4 C04  C08 H091 H092
CONECT      C11    3 C13  N02  C12
CONECT      C12    3 C17  C11  C14
CONECT      C14    3 C12  C16 H141
CONECT      C16    3 C15  C14  C19
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT     H151    1 C15
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H171    1 C17
CONECT     H021    1 N02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    7YV             42
HETNAM     7YV (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hepta
HETNAM   2 7YV ne-2-carboxamid
FORMUL      7YV    C17 H23 N1 O1

RESIDUE   7YW     86
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C8   H2   H3   H4
CONECT      C11    4 C12  C30  N10  H5
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C8   H6   H7   H8
CONECT      C14    4 C15  C34  N13  H9
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C8   H10  H11  H12
CONECT      C17    4 C19  C27  N16  H13
CONECT      C18    4 C30  H14  H15  H16
CONECT      C19    4 C17  C20  H17  H18
CONECT      C2     3 C1   C3   CL1
CONECT      C20    4 C19  C21  C24  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C21  N23  H22  H23
CONECT      C23    4 C35  H24  H25  H26
CONECT      C24    3 C20  N23  O26
CONECT      C27    4 C17  O28  H27  H28
CONECT      C3     3 C2   C4   H29
CONECT      C30    4 C11  C18  O32  H30
CONECT      C34    4 C14  C35  H31  H32
CONECT      C35    4 C23  C34  C37  H33
CONECT      C37    4 C35  H34  H35  H36
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H37
CONECT      C6     3 C1   C5   H38
CONECT      C7     4 C4   O8   H39  H40
CONECT      C8     4 C10  C13  C16  O32
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H41
CONECT      N13    3 C12  C14  H42
CONECT      N16    3 C15  C17  H43
CONECT      N23    3 C22  C24  H44
CONECT      O26    1 C24
CONECT      O28    2 C27  H45
CONECT      O29    1 C9
CONECT      O32    2 C30  C8
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      CL1    1 C2
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C3
CONECT      H30    1 C30
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C7
CONECT      H40    1 C7
CONECT      H41    1 N10
CONECT      H42    1 N13
CONECT      H43    1 N16
CONECT      H44    1 N23
CONECT      H45    1 O28
END   
HET    7YW             86
HETNAM     7YW O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-th
HETNAM   2 7YW reonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]p
HETNAM   3 7YW ropan-2-yl}-L-leucinamide
FORMUL      7YW    C29 H45 Cl N4 O7

RESIDUE   7YX     58
CONECT      CAI    4 CAJ  CAH  H1   H2
CONECT      CAJ    4 CAI  CAK  H3   H4
CONECT      CAK    4 CAJ  CAL  H5   H6
CONECT      CAL    4 CAK  CAH  H7   H8
CONECT      CAH    4 CAI  CAL  NAE  H9
CONECT      NAE    3 CAH  NAD  CAF
CONECT      NAD    2 NAE  CAC
CONECT      CAF    3 NAE  OAG  CAA
CONECT      OAG    1 CAF
CONECT      CAA    4 CAF  CAB  H10  H11
CONECT      CAB    4 CAA  CBE  CAC  H12
CONECT      CBE    4 CAB  H13  H14  H15
CONECT      CAC    3 NAD  CAB  CAM
CONECT      CAM    3 CAC  CAR  CAN
CONECT      CAR    3 CAM  CAQ  H16
CONECT      CAQ    3 CAR  CAP  H17
CONECT      CAN    3 CAM  CAO  H18
CONECT      CAO    3 CAN  CAP  H19
CONECT      CAP    3 CAQ  CAO  NAS
CONECT      NAS    3 CAP  CAT  H20
CONECT      CAT    3 NAS  OBD  NAU
CONECT      OBD    1 CAT
CONECT      NAU    3 CAT  CAV  CAY
CONECT      CAV    4 NAU  CAW  H21  H22
CONECT      CAW    3 CAV  CBC  CAX
CONECT      CBC    3 CAW  CBB  H23
CONECT      CBB    3 CBC  NBA  H24
CONECT      NBA    2 CBB  CAZ
CONECT      CAZ    3 NBA  CAX  H25
CONECT      CAX    3 CAW  CAZ  CAY
CONECT      CAY    4 NAU  CAX  H26  H27
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAH
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAB
CONECT      H13    1 CBE
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 CAR
CONECT      H17    1 CAQ
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 NAS
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CBC
CONECT      H24    1 CBB
CONECT      H25    1 CAZ
CONECT      H26    1 CAY
CONECT      H27    1 CAY
END   
HET    7YX             58
HETNAM     7YX N-[4-[(4R)-1-cyclopentyl-4-methyl-6-oxidanylidene-4,5-d
HETNAM   2 7YX ihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]p
HETNAM   3 7YX yridine-2-carboxamide
FORMUL      7YX    C24 H27 N5 O2

RESIDUE   7YY     54
CONECT      C11    3 N10  N12  N24
CONECT      C13    3 C14  N12  C22
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C16  C20
CONECT      C01    4 N02  H2   H3   H4
CONECT      N02    3 C01  C03  N37
CONECT      C03    3 N02  N04  H5
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  N37
CONECT      C06    4 C05  N07  H6   H7
CONECT      N07    3 C06  C08  C35
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    2 C11  C08
CONECT      N12    3 C11  C13  H8
CONECT      C16    3 C15  N17  H9
CONECT      N17    3 C16  C18  N19
CONECT      C18    4 N17  H10  H11  H12
CONECT      N19    2 N17  C20
CONECT      C20    3 C15  N19  C21
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C13  C21  CL2
CONECT      CL2    1 C22
CONECT      N24    3 C11  C25  C35
CONECT      C25    4 N24  C26  H14  H15
CONECT      C26    3 C25  C27  C34
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C27  C30  H16
CONECT      C30    3 C29  F31  C32
CONECT      F31    1 C30
CONECT      C32    3 C30  F33  C34
CONECT      F33    1 C32
CONECT      C34    3 C26  C32  H17
CONECT      C35    3 N07  N24  O36
CONECT      O36    1 C35
CONECT      N37    2 N02  C05
CONECT      H1     1 C14
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 N12
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C21
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 C34
END   
HET    7YY             54
HETNAM     7YY 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-meth
HETNAM   2 7YY yl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)
HETNAM   3 7YY phenyl]methyl]-1,3,5-triazine-2,4-dione
FORMUL      7YY    C22 H17 Cl1 F3 N9 O2

RESIDUE   7YZ     83
CONECT      C1     3 C2   C6   C7
CONECT      C11    4 C12  C30  N10  H1
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  C26  C34  H2
CONECT      C14    4 C15  C34  N13  H3
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  H4   H5
CONECT      C17    4 C19  C8   N16  H6
CONECT      C18    4 C16  C23  H7   H8
CONECT      C19    4 C17  C20  H9   H10
CONECT      C2     3 C1   C3   H11
CONECT      C20    4 C19  C21  C24  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  N23  H15  H16
CONECT      C23    4 C18  C25  H17  H18
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C23  C26  H19  H20
CONECT      C26    4 C13  C25  H21  H22
CONECT      C3     3 C2   C4   CL7
CONECT      C30    4 C11  C31  C32  H23
CONECT      C31    4 C30  H24  H25  H26
CONECT      C32    4 C30  H27  H28  H29
CONECT      C34    4 C13  C14  H30  H31
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C1   C5   H34
CONECT      C7     4 C1   O8   H35  H36
CONECT      C8     4 C17  O9   H37  H38
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H39
CONECT      N13    3 C12  C14  H40
CONECT      N16    3 C15  C17  H41
CONECT      N23    3 C22  C24  H42
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      O9     2 C8   H43
CONECT      CL7    1 C3
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 N10
CONECT      H40    1 N13
CONECT      H41    1 N16
CONECT      H42    1 N23
CONECT      H43    1 O9
END   
HET    7YZ             83
HETNAM     7YZ N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohe
HETNAM   2 7YZ xyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]prop
HETNAM   3 7YZ an-2-yl}-L-alaninamide
FORMUL      7YZ    C29 H43 Cl N4 O6

RESIDUE   7Z0     45
CONECT      CAA    4 OAU  H1   H2   H3
CONECT      OAU    2 CAA  CBC
CONECT      CBC    3 OAU  CBE  NAR
CONECT      CBE    3 CBC  CAP  CBD
CONECT      CAP    3 CBE  CAW  H4
CONECT      NAR    2 CBC  NAT
CONECT      NAT    3 NAR  CBD  H5
CONECT      CBD    3 CBE  NAT  NAQ
CONECT      NAQ    2 CBD  CAN
CONECT      CAN    3 NAQ  CAW  H6
CONECT      CAW    3 CAP  CAN  CAG
CONECT      CAG    2 CAW  CAH
CONECT      CAH    2 CAG  CBB
CONECT      CBB    3 CAH  CAY  CAX
CONECT      CAY    3 CBB  FAE  CBA
CONECT      FAE    1 CAY
CONECT      CAX    3 CBB  FAD  CAL
CONECT      FAD    1 CAX
CONECT      CAL    3 CAX  CAM  H7
CONECT      CAM    3 CAL  CBA  H8
CONECT      CBA    3 CAY  CAM  NAS
CONECT      NAS    3 CBA  SBF  H9
CONECT      SBF    4 NAS  OAB  OAC  CAZ
CONECT      OAB    1 SBF
CONECT      OAC    1 SBF
CONECT      CAZ    3 SBF  CAO  CAK
CONECT      CAO    3 CAZ  CAV  H10
CONECT      CAV    3 CAO  BR   CAJ
CONECT      BR     1 CAV
CONECT      CAJ    3 CAV  CAI  H11
CONECT      CAI    3 CAJ  CAK  H12
CONECT      CAK    3 CAZ  CAI  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAP
CONECT      H6     1 CAN
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 NAS
CONECT      H10    1 CAO
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAK
CONECT      H5     1 NAT
END   
HET    7Z0             45
HETNAM     7Z0 N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b
HETNAM   2 7Z0 ]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfona
HETNAM   3 7Z0 mide
FORMUL      7Z0    C21 H13 Br1 F2 N4 O3 S1

RESIDUE   7Z1     65
CONECT      C4     3 C10  C13  C3
CONECT      C5     4 C17  C26  N2   H1
CONECT      C7     3 C8   C9   C14
CONECT      C8     3 C7   N11  N20
CONECT      C10    3 C4   C18  F23
CONECT      C13    3 C4   C22  H2
CONECT      C15    3 C21  N6   C16
CONECT      C17    3 C5   C30  C31
CONECT      C21    3 C15  C14  H3
CONECT      C22    3 C13  C25  O27
CONECT      C24    3 C28  N11  H4
CONECT      C26    4 C5   C29  H5   H6
CONECT      C28    3 C24  C9   H7
CONECT      C1     3 N2   C3   O12
CONECT      N2     3 C5   C1   C19
CONECT      C3     4 C4   C1   N6   H8
CONECT      N6     3 C15  C3   H9
CONECT      C9     3 C7   C28  C16
CONECT      N11    2 C8   C24
CONECT      O12    1 C1
CONECT      C14    3 C7   C21  H10
CONECT      C16    3 C15  C9   H11
CONECT      C18    3 C10  C25  H12
CONECT      C19    4 N2   C29  H13  H14
CONECT      N20    3 C8   H15  H16
CONECT      F23    1 C10
CONECT      C25    3 C22  C18  H17
CONECT      O27    2 C22  C32
CONECT      C29    4 C26  C19  H18  H19
CONECT      C30    3 C17  C34  H20
CONECT      C31    3 C17  C35  H21
CONECT      C32    4 O27  C33  H22  H23
CONECT      C33    4 C32  H24  H25  H26
CONECT      C34    3 C30  C36  H27
CONECT      C35    3 C31  C36  H28
CONECT      C36    3 C34  C35  H29
CONECT      H1     1 C5
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C3
CONECT      H9     1 N6
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N20
CONECT      H16    1 N20
CONECT      H17    1 C25
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C36
END   
HET    7Z1             65
HETSYN     7Z1 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoro
HETSYN   2 7Z1 phenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
HETNAM     7Z1 (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy
HETNAM   2 7Z1 -2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl
HETNAM   3 7Z1 ]ethanone
FORMUL      7Z1    C29 H29 F1 N4 O2

RESIDUE   7Z2     71
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   N2   H1   H2
CONECT      C7     3 C5   N8   H3
CONECT      C10    3 C4   C9   H4
CONECT      N12    3 C13  C1   H5
CONECT      C13    3 N12  C40  C14
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 C16  C18  N33
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  C29
CONECT      C22    3 C21  N26  C23
CONECT      C24    3 C23  C25  H7
CONECT      C28    3 C29  C27  H8
CONECT      C3     4 C4   N2   H9   H10
CONECT      C9     3 C10  N8   H11
CONECT      N8     2 C7   C9
CONECT      N2     3 C6   C3   C1
CONECT      C1     3 N12  N2   O11
CONECT      O11    1 C1
CONECT      C40    3 C13  C39  H12
CONECT      C39    3 C40  C16  H13
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C39
CONECT      C18    4 C17  C19  H15  H16
CONECT      N33    2 C17  N32
CONECT      N32    3 N33  C34  C30
CONECT      C34    4 N32  C35  H17  H18
CONECT      C35    4 C34  C36  H19  H20
CONECT      C36    4 C35  C37  H21  H22
CONECT      C37    4 C36  N38  H23  H24
CONECT      N38    3 C37  H25  H26
CONECT      C30    3 N32  O31  C19
CONECT      O31    1 C30
CONECT      C19    4 C20  C18  C30  H28
CONECT      C29    3 C21  C28  H29
CONECT      C27    3 C28  N26  H30
CONECT      N26    2 C22  C27
CONECT      C23    3 C22  C24  H31
CONECT      C25    3 C20  C24  H32
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 C40
CONECT      H13    1 C39
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 N38
CONECT      H26    1 N38
CONECT      H28    1 C19
CONECT      H29    1 C29
CONECT      H30    1 C27
CONECT      H31    1 C23
CONECT      H32    1 C25
END   
HET    7Z2             71
HETNAM     7Z2 N-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin
HETNAM   2 7Z2 -5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrr
HETNAM   3 7Z2 olo[3,4-c]pyridine-2-carboxamide
FORMUL      7Z2    C31 H31 N7 O2

RESIDUE   7Z3     29
CONECT      C1     4 N1   C2  H11C H12C
CONECT      N1     3 C1  H11N H12N
CONECT      C2     3 C1   C3   C11
CONECT      N2     3 C6   C7   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C11
CONECT      C7     4 N2   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 N2   C9  H101 H102
CONECT      C11    3 C2   C6   H11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    7Z3             29
HETSYN     7Z3 CC38513
HETNAM     7Z3 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE
FORMUL      7Z3    C11 H16 N2

RESIDUE   7Z4     56
CONECT      N3     3 C10  C2   N4
CONECT      C5     3 N12  C1   O18
CONECT      C6     3 C1   N4   H1
CONECT      C7     3 N8   C9   O21
CONECT      C10    3 N3   C20  C29
CONECT      N12    3 C5   C17  H2
CONECT      C13    3 C24  C9   C19
CONECT      C15    3 C17  C9   H3
CONECT      C17    3 N12  C15  C27
CONECT      C20    3 C10  C25  H4
CONECT      C24    3 C13  C27  H5
CONECT      C26    4 N16  C25  H6   H7
CONECT      C28    3 N14  C32  C33
CONECT      C1     3 C5   C6   C2
CONECT      C2     3 N3   C1   O23
CONECT      N4     2 N3   C6
CONECT      N8     2 C7   C19
CONECT      C9     3 C7   C13  C15
CONECT      C11    3 N14  N16  O22
CONECT      N14    3 C28  C11  H9
CONECT      N16    3 C26  C11  H10
CONECT      O18    1 C5
CONECT      C19    3 C13  N8   H11
CONECT      O21    1 C7
CONECT      O22    1 C11
CONECT      O23    2 C2   H8
CONECT      C25    3 C20  C26  C31
CONECT      C27    3 C17  C24  H12
CONECT      C29    3 C10  C30  H13
CONECT      C30    3 C29  C31  H14
CONECT      C31    3 C25  C30  H15
CONECT      C32    3 C28  C34  H16
CONECT      C33    3 C28  C35  H17
CONECT      C34    3 C32  C36  H18
CONECT      C35    3 C33  C36  H19
CONECT      C36    3 C34  C35  H20
CONECT      H1     1 C6
CONECT      H2     1 N12
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H9     1 N14
CONECT      H10    1 N16
CONECT      H11    1 C19
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H8     1 O23
END   
HET    7Z4             56
HETNAM     7Z4 5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarb
HETNAM   2 7Z4 amoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide
FORMUL      7Z4    C26 H20 N6 O4

RESIDUE   7Z5     42
CONECT      CAA    3 CAB  CAC  CAD
CONECT      CAB    3 CAA  CAE  NAF
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAD    3 CAA  OAH  OAI
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      NAF    3 CAB  CAK HNAF
CONECT      CAG    3 CAC  CAJ  NAL
CONECT      OAH    1 CAD
CONECT      OAI    2 CAD HOAI
CONECT      CAJ    3 CAE  CAG  HAJ
CONECT      CAK    3 NAF  CAM  OAN
CONECT      NAL    3 CAG  CAO  CAP
CONECT      CAM    4 CAK  CAQ  HAM HAMA
CONECT      OAN    1 CAK
CONECT      CAO    4 NAL  CAR  HAO HAOA
CONECT      CAP    4 NAL  HAP HAPA HAPB
CONECT      CAQ    4 CAM  HAQ HAQA HAQB
CONECT      CAR    3 CAO  CAS  CAT
CONECT      CAS    3 CAR  CAU  HAS
CONECT      CAT    3 CAR  NAV  HAT
CONECT      CAU    3 CAS  CAW  HAU
CONECT      NAV    2 CAT  CAW
CONECT      CAW    3 CAU  NAV  HAW
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HNAF    1 NAF
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
END   
HET    7Z5             42
HETNAM     7Z5 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)b
HETNAM   2 7Z5 enzoic acid
FORMUL      7Z5    C17 H19 N3 O3

RESIDUE   7Z6     41
CONECT      C4     3 C3   C12  H1
CONECT      C5     3 C9   C12  H2
CONECT      C6     3 C1   N19  H3
CONECT      C7     3 C10  N19  H4
CONECT      C8     3 C13  N20  H5
CONECT      C10    3 C7   C2   C18
CONECT      C13    3 C8   C14  CL1
CONECT      C15    3 N20  N21  N24
CONECT      C17    4 C9   C16  H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C10  C1   H9
CONECT      C3     3 C4   C11  H10
CONECT      C9     3 C5   C17  C11
CONECT      C11    3 C3   C9   N22
CONECT      C12    3 C4   C5   N23
CONECT      C14    3 C13  N21  N23
CONECT      C16    3 C17  N22  O25
CONECT      C18    4 C10  N24  H11  H12
CONECT      N19    2 C6   C7
CONECT      N20    2 C8   C15
CONECT      N21    2 C15  C14
CONECT      N22    3 C11  C16  H13
CONECT      N23    3 C12  C14  H14
CONECT      N24    3 C15  C18  H15
CONECT      O25    1 C16
CONECT      CL1    1 C13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N22
CONECT      H14    1 N23
CONECT      H15    1 N24
END   
HET    7Z6             41
HETNAM     7Z6 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-
HETNAM   2 7Z6 yl]amino]-1,3-dihydroindol-2-one
FORMUL      7Z6    C18 H15 Cl1 N6 O1

RESIDUE   7Z7     48
CONECT      N3     3 C2   N5   C9
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C22  C11
CONECT      C13    4 C12  O23  C25  H3
CONECT      C15    3 C21  C9   H4
CONECT      C20    3 C26  C11  H5
CONECT      C21    3 C15  C19  C29
CONECT      C22    3 C10  N18  H6
CONECT      C24    3 C28  C9   H7
CONECT      C26    3 C20  N18  H8
CONECT      C28    3 C24  C29  H9
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O17
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C11  H11
CONECT      C9     3 N3   C15  C24
CONECT      C11    3 C10  C20  N6
CONECT      C12    3 C13  N14  O16
CONECT      N14    3 C12  C19  H12
CONECT      O16    1 C12
CONECT      O17    2 C2   H10
CONECT      N18    2 C22  C26
CONECT      C19    4 C21  N14  H13  H14
CONECT      O23    2 C13  H15
CONECT      C25    4 C13  O27  H16  H17
CONECT      O27    2 C25  H18
CONECT      C29    3 C21  C28  H19
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H11    1 N6
CONECT      H12    1 N14
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 O23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 O27
CONECT      H19    1 C29
CONECT      H10    1 O17
END   
HET    7Z7             48
HETNAM     7Z7 (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c
HETNAM   2 7Z7 ]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
FORMUL      7Z7    C20 H19 N5 O4

RESIDUE   7Z8     56
CONECT      C13    4 C5   O6   H1   H2
CONECT      C12    4 C10  C15  H3   H4
CONECT      C11    3 C9   N1   O5
CONECT      C10    4 C12  C8   H5   H6
CONECT      C9     4 C11  C7   H7   H8
CONECT      O1     2 C1   H9
CONECT      O2     2 C2   H10
CONECT      C3     4 C1   C5   O3   H11
CONECT      C2     4 O2   C4   C1   H12
CONECT      C6     4 C7   C8   H13  H14
CONECT      C7     4 C9   C6   H15  H16
CONECT      C8     4 C10  C6   H17  H18
CONECT      C4     4 C2   N1   H19  H20
CONECT      C1     4 O1   C3   C2   H21
CONECT      N1     3 C11  C4   C14
CONECT      C5     4 C13  C3   O4   H22
CONECT      C14    4 N1   H23  H24  H25
CONECT      C15    4 C12  C16  H26  H27
CONECT      C16    4 C15  H28  H29  H30
CONECT      O3     2 C3   H31
CONECT      O4     2 C5   H32
CONECT      O5     1 C11
CONECT      O6     2 C13  H33
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O1
CONECT      H10    1 O2
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C1
CONECT      H22    1 C5
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 O3
CONECT      H32    1 O4
CONECT      H33    1 O6
END   
HET    7Z8             56
HETSYN     7Z8 MEGA-9
HETNAM     7Z8 N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)h
HETNAM   2 7Z8 exyl]nonanamide
FORMUL      7Z8    C16 H33 N O6

RESIDUE   7Z9     32
CONECT      C15    3 C20  C16  S14
CONECT      C17    3 C16  N18  H1
CONECT      C20    3 C15  C19  H2
CONECT      C19    3 C20  N18  H3
CONECT      C11    3 C4   N10  O12
CONECT      C16    3 C15  C17  H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   S14
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C2   C6   H9
CONECT      N8     2 C5   C9
CONECT      C9     3 N8   N10  N13
CONECT      N10    3 C11  C9   H10
CONECT      O12    1 C11
CONECT      N13    3 C9   H11  H12
CONECT      S14    2 C15  C3
CONECT      N18    2 C17  C19
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C19
CONECT      H4     1 C16
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 N10
CONECT      H11    1 N13
CONECT      H12    1 N13
END   
HET    7Z9             32
HETSYN     7Z9 Nolatrexed; 2-Amino-6-methyl-5-(4-pyridylthio)-1H-quina
HETSYN   2 7Z9 zolin-4-one
HETNAM     7Z9 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-
HETNAM   2 7Z9 4-one
FORMUL      7Z9    C14 H12 N4 O1 S1

RESIDUE   7ZA     75
CONECT      N1     3 C4   C22  C2
CONECT      C4     4 N1   C20  C27  H1
CONECT      C5     3 C10  C3   C19
CONECT      C7     3 C8   C15  C12
CONECT      C8     3 C7   N13  N23
CONECT      C10    3 C5   C11  H2
CONECT      C15    3 C7   C24  H3
CONECT      C17    3 C24  N6   C18
CONECT      C20    3 C4   C31  C32
CONECT      C21    3 C9   C19  H4
CONECT      C22    4 N1   C30  H5   H6
CONECT      C24    3 C15  C17  H7
CONECT      C28    3 C12  C25  H8
CONECT      C2     3 N1   C3   O14
CONECT      C3     4 C5   C2   N6   H9
CONECT      N6     3 C17  C3   H10
CONECT      C9     3 C21  C11  O16
CONECT      C11    3 C10  C9   O26
CONECT      C12    3 C7   C28  C18
CONECT      N13    2 C8   C25
CONECT      O14    1 C2
CONECT      O16    2 C9   C29
CONECT      C18    3 C17  C12  H11
CONECT      C19    3 C5   C21  H12
CONECT      N23    3 C8   H13  H14
CONECT      C25    3 C28  N13  H15
CONECT      O26    2 C11  C33
CONECT      C27    4 C4   C30  H16  H17
CONECT      C29    4 O16  C34  C35  H18
CONECT      C30    4 C22  C27  H19  H20
CONECT      C31    3 C20  C37  H21
CONECT      C32    3 C20  C38  H22
CONECT      C33    4 O26  C36  H23  H24
CONECT      C34    4 C29  H25  H26  H27
CONECT      C35    4 C29  H28  H29  H30
CONECT      C36    4 C33  H31  H32  H33
CONECT      C37    3 C31  C39  H34
CONECT      C38    3 C32  C39  H35
CONECT      C39    3 C37  C38  H36
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C3
CONECT      H10    1 N6
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 N23
CONECT      H14    1 N23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C38
CONECT      H36    1 C39
END   
HET    7ZA             75
HETNAM     7ZA 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan
HETNAM   2 7ZA -2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
FORMUL      7ZA    C32 H36 N4 O3

RESIDUE   7ZB     60
CONECT      C10    3 C09  C11  N18
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C33
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C30  N05
CONECT      C06    3 N05  N07  N29
CONECT      C08    3 C09  C27  N07
CONECT      C09    3 C10  C08  N20
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C16 BR15
CONECT      C16    3 C14  C17  H7
CONECT      C17    3 C11  C16  H8
CONECT      C19    3 N18  N20  H9
CONECT      C21    4 C22  C26  N20  H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  N24  H13  H14
CONECT      C25    4 C26  N24  H15  H16
CONECT      C26    4 C21  C25  H17  H18
CONECT      C27    3 C08  C28  H19
CONECT      C28    3 C27  N29  H20
CONECT      C30    3 C04  C31  H21
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31  H22  H23  H24
CONECT      C33    3 C02  C31  H25
CONECT      N05    3 C04  C06  H26
CONECT      N07    2 C06  C08
CONECT      N18    2 C10  C19
CONECT      N20    3 C09  C19  C21
CONECT      N24    3 C23  C25  H27
CONECT      N29    2 C06  C28
CONECT     BR15    1 C14
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 N05
CONECT      H27    1 N24
END   
HET    7ZB             60
HETNAM     7ZB 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-y
HETNAM   2 7ZB l]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
FORMUL      7ZB    C26 H27 Br1 N6

RESIDUE   7ZC     31
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C14
CONECT      N7     3 C6   C8   H6
CONECT      C8     3 N7   C9   H7
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   N11  H8   H9
CONECT      N11    3 C10  C12  C13
CONECT      C12    4 N11  H11  H12  H13
CONECT      C13    4 N11  H14  H15  H16
CONECT      C14    3 C6   C9   C15
CONECT      C15    3 C3   C14  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C15
END   
HET    7ZC             31
HETNAM     7ZC 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine
FORMUL      7ZC    C12 H16 N2 O1

RESIDUE   7ZD     57
CONECT      N3     3 C2   N5   C9
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C11  C23
CONECT      C15    3 C22  C9   H3
CONECT      C20    4 C22  N13  H4   H5
CONECT      C21    3 C11  C27  H6
CONECT      C22    3 C15  C20  C29
CONECT      C24    3 C19  C30  C31
CONECT      C26    3 C28  C9   H7
CONECT      C28    3 C26  C29  H8
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O16
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C11  H10
CONECT      C9     3 N3   C15  C26
CONECT      C11    3 C10  C21  N6
CONECT      C12    3 N13  C14  O17
CONECT      N13    3 C20  C12  H11
CONECT      C14    4 C12  C19  O25  H12
CONECT      O16    2 C2   H9
CONECT      O17    1 C12
CONECT      N18    2 C23  C27
CONECT      C19    4 C24  C14  H13  H14
CONECT      C23    3 C10  N18  H15
CONECT      O25    2 C14  H16
CONECT      C27    3 C21  N18  H17
CONECT      C29    3 C22  C28  H18
CONECT      C30    3 C24  C32  H19
CONECT      C31    3 C24  C33  H20
CONECT      C32    3 C30  C34  H21
CONECT      C33    3 C31  C34  H22
CONECT      C34    3 C32  C33  H23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H10    1 N6
CONECT      H11    1 N13
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 O25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H9     1 O16
END   
HET    7ZD             57
HETNAM     7ZD (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyr
HETNAM   2 7ZD idin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanami
HETNAM   3 7ZD de
FORMUL      7ZD    C26 H23 N5 O3

RESIDUE   7ZE     19
CONECT      O1     1 N2
CONECT      N2     3 O1   O3   C4
CONECT      O3     1 N2
CONECT      C4     3 N2   C5   C13
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N9   C13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C4   C8   C12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
END   
HET    7ZE             19
HETNAM     7ZE 5-nitroquinoline
FORMUL      7ZE    C9 H6 N2 O2

RESIDUE   7ZF     23
CONECT      C4     3 C7   C2   H1
CONECT      C5     3 C7   C3   H2
CONECT      C6     3 N10  N11  H3
CONECT      C7     3 C4   C5   N14
CONECT      C8     3 N12  N10  N13
CONECT      N12    2 C8   C9
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 C4   C1   H5
CONECT      C3     3 C5   C1   H6
CONECT      C9     3 N12  N11  N14
CONECT      N10    2 C6   C8
CONECT      N11    2 C6   C9
CONECT      N13    3 C8   H7   H8
CONECT      N14    3 C7   C9   H9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N13
CONECT      H8     1 N13
CONECT      H9     1 N14
END   
HET    7ZF             23
HETNAM     7ZF N-phenyl-1,3,5-triazine-2,4-diamine
FORMUL      7ZF    C9 H9 N5

RESIDUE   7ZG     34
CONECT      N1     3 C4   C2   H1
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C7
CONECT      C5     3 N3   C4   C12
CONECT      C6     3 C13  N8   O10
CONECT      C7     3 C4   C9   H3
CONECT      C13    4 C6   C14  H4   H5
CONECT      C15    3 C17  C14  H6
CONECT      C17    3 C15  C21  CL1
CONECT      C20    3 C14  C19  H7
CONECT      C21    3 C17  C19  H8
CONECT      C2     3 N1   N3   N11
CONECT      N8     3 C6   C9   H9
CONECT      C9     3 C7   N8   C16
CONECT      O10    1 C6
CONECT      N11    3 C2   H10  H11
CONECT      C12    3 C5   C16  H12
CONECT      C14    3 C13  C15  C20
CONECT      C16    3 C9   C12  H13
CONECT      CL1    1 C17
CONECT      C19    3 C20  C21  H14
CONECT      H1     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 N8
CONECT      H10    1 N11
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C19
END   
HET    7ZG             34
HETNAM     7ZG N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acet
HETNAM   2 7ZG amide
FORMUL      7ZG    C15 H13 Cl1 N4 O1

RESIDUE   7ZH     79
CONECT      C1     3 C11  C2   C6
CONECT      C10    3 C5   C9   H5
CONECT      C11    3 C1   O3   O4
CONECT      C12    3 N1   N2   O2
CONECT      C13    4 C14  N2   H9   H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    4 C15  N3   H16  H15
CONECT      C17    3 N3   N4   N5
CONECT      C18    4 O3   H22  H21  H20
CONECT      C19    4 C20  N4   H24  H23
CONECT      C2     3 C1   C3   H1
CONECT      C20    4 C19  C21  O7   H25
CONECT      C21    4 C20  C22  O5   H26
CONECT      C22    4 C21  C23  O6   H28
CONECT      C23    4 C22  N6   O7   H30
CONECT      C24    3 N6   N7   H31
CONECT      C25    3 C26  C28  N7
CONECT      C26    3 C25  N8   N9
CONECT      C27    3 N10  N9   H34
CONECT      C28    3 C25  N10  N6
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C4   C8   H3
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C10  C8   H4
CONECT      N1     3 C12  C8   H7
CONECT      N10    2 C27  C28
CONECT      N2     3 C12  C13  H8
CONECT      N3     3 C16  C17  H17
CONECT      N4     3 C17  C19  H18
CONECT      N5     2 C17  H19
CONECT      N6     3 C23  C24  C28
CONECT      N7     2 C24  C25
CONECT      N8     3 C26  H33  H32
CONECT      N9     2 C26  C27
CONECT      O1     2 C3   H6
CONECT      O2     1 C12
CONECT      O3     2 C11  C18
CONECT      O4     1 C11
CONECT      O5     2 C21  H27
CONECT      O6     2 C22  H29
CONECT      O7     2 C20  C23
CONECT      H5     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H16    1 C16
CONECT      H15    1 C16
CONECT      H22    1 C18
CONECT      H21    1 C18
CONECT      H20    1 C18
CONECT      H24    1 C19
CONECT      H23    1 C19
CONECT      H1     1 C2
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H28    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H34    1 C27
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H7     1 N1
CONECT      H8     1 N2
CONECT      H17    1 N3
CONECT      H18    1 N4
CONECT      H19    1 N5
CONECT      H33    1 N8
CONECT      H32    1 N8
CONECT      H6     1 O1
CONECT      H27    1 O5
CONECT      H29    1 O6
END   
HET    7ZH             79
HETNAM     7ZH methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-ami
HETNAM   2 7ZH nopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carba
HETNAM   3 7ZH mimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthal
HETNAM   4 7ZH ene-2-carboxylate
FORMUL      7ZH    C28 H34 N10 O7

RESIDUE   7ZJ     49
CONECT      N3     3 C4   C6   H1
CONECT      C4     3 N3   N5   N20
CONECT      C6     3 N3   C8   C12
CONECT      C7     4 N2   C11  H2   H3
CONECT      C8     3 C6   C22  N5
CONECT      C10    3 N15  O18  C23
CONECT      C17    3 C21  C9   H4
CONECT      C21    3 C17  C23  C29
CONECT      C22    3 C8   C26  H5
CONECT      C24    4 S1   H6   H7   H8
CONECT      C26    3 C22  C16  H9
CONECT      C28    3 C27  C29  H10
CONECT      S1     4 C24  N2   O13  O14
CONECT      N2     3 C7   S1   C9
CONECT      N5     2 C4   C8
CONECT      C9     3 C17  N2   C27
CONECT      C11    3 C7   O19  N25
CONECT      C12    3 C6   C16  H12
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      N15    3 C10  C16  H13
CONECT      C16    3 C26  C12  N15
CONECT      O18    1 C10
CONECT      O19    1 C11
CONECT      N20    3 C4   H14  H15
CONECT      C23    4 C10  C21  H16  H17
CONECT      N25    3 C11  H18  H19
CONECT      C27    3 C28  C9   H20
CONECT      C29    3 C21  C28  H21
CONECT      H1     1 N3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H12    1 C12
CONECT      H13    1 N15
CONECT      H14    1 N20
CONECT      H15    1 N20
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 N25
CONECT      H19    1 N25
CONECT      H20    1 C27
CONECT      H21    1 C29
END   
HET    7ZJ             49
HETNAM     7ZJ N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoet
HETNAM   2 7ZJ hyl)-methylsulfonylamino]phenyl]acetamide
FORMUL      7ZJ    C18 H20 N6 O4 S1

RESIDUE   7ZK     64
CONECT      C13    3 C12  C14  N21
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C19  I18
CONECT      C20    3 C14  C19  H2
CONECT      C22    3 N21  N23  H3
CONECT      C24    4 C25  C31  N23  H4
CONECT      C28    4 C27  N29  H5   H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    3 C01  C03  C35
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  H11  H12  H13
CONECT      C06    3 C04  C07  H14
CONECT      C07    3 C06  C35  O08
CONECT      C09    3 N10  N34  O08
CONECT      C11    3 C12  C32  N10
CONECT      C12    3 C13  C11  N23
CONECT      C14    3 C13  C15  C20
CONECT      C16    3 C15  C17  H15
CONECT      C19    3 C17  C20  H16
CONECT      C25    4 C24  N26  H17  H18
CONECT      C27    4 C28  N26  H19  H20
CONECT      C30    4 C31  N26  H21  H22
CONECT      C31    4 C24  C30  H23  H24
CONECT      C32    3 C11  C33  H25
CONECT      C33    3 C32  N34  H26
CONECT      C35    3 C02  C07  H27
CONECT      I18    1 C17
CONECT      N10    2 C09  C11
CONECT      N21    2 C13  C22
CONECT      N23    3 C22  C24  C12
CONECT      N26    3 C25  C27  C30
CONECT      N29    3 C28  H29  H30
CONECT      N34    2 C09  C33
CONECT      O08    2 C07  C09
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C35
CONECT      H29    1 N29
CONECT      H30    1 N29
END   
HET    7ZK             64
HETNAM     7ZK 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-
HETNAM   2 7ZK (4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1
HETNAM   3 7ZK -amine
FORMUL      7ZK    C27 H29 I1 N6 O1

RESIDUE   7ZL     24
CONECT      C4     3 C7   C2   H1
CONECT      C5     3 C7   C3   H2
CONECT      C6     3 C8   N11  H3
CONECT      C7     3 C4   C5   N14
CONECT      C8     3 C6   C9   CL1
CONECT      C10    3 N12  N11  N13
CONECT      N12    2 C10  C9
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 C4   C1   H5
CONECT      C3     3 C5   C1   H6
CONECT      C9     3 C8   N12  N14
CONECT      N11    2 C6   C10
CONECT      N13    3 C10  H7   H8
CONECT      N14    3 C7   C9   H9
CONECT      CL1    1 C8
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N13
CONECT      H8     1 N13
CONECT      H9     1 N14
END   
HET    7ZL             24
HETNAM     7ZL 5-chloro-N4-phenylpyrimidine-2,4-diamine
FORMUL      7ZL    C10 H9 Cl1 N4

RESIDUE   7ZM     35
CONECT      N3     3 C2   N4   C9
CONECT      C5     3 C1   N7   O11
CONECT      C6     3 C1   N4   H1
CONECT      C10    3 N8   N15  C16
CONECT      C13    3 C17  N7   C14
CONECT      C17    3 C13  C16  H2
CONECT      C20    3 C22  C18  H3
CONECT      C21    3 C22  C19  H4
CONECT      C22    3 C20  C21  H5
CONECT      C1     3 C5   C6   C2
CONECT      C2     3 N3   C1   O12
CONECT      N4     2 N3   C6
CONECT      N7     3 C5   C13  H7
CONECT      N8     2 C10  C14
CONECT      C9     3 N3   C18  C19
CONECT      O11    1 C5
CONECT      O12    2 C2   H6
CONECT      C14    3 C13  N8   H8
CONECT      N15    3 C10  H9   H10
CONECT      C16    3 C10  C17  H11
CONECT      C18    3 C20  C9   H12
CONECT      C19    3 C21  C9   H13
CONECT      H1     1 C6
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H7     1 N7
CONECT      H8     1 C14
CONECT      H9     1 N15
CONECT      H10    1 N15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H6     1 O12
END   
HET    7ZM             35
HETNAM     7ZM N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-ca
HETNAM   2 7ZM rboxamide
FORMUL      7ZM    C15 H13 N5 O2

RESIDUE   7ZN     58
CONECT      OAP    1 CAO
CONECT      CAO    3 OAP  OAQ  CAN
CONECT      OAQ    2 CAO  H1
CONECT      CAN    3 CAO  CAM  CAI
CONECT      CAM    3 CAN  CAL  H2
CONECT      CAL    3 CAM  CAK  H3
CONECT      CAK    3 CAL  CAJ  H4
CONECT      CAJ    3 CAK  CAI  H5
CONECT      CAI    3 CAN  CAJ  CAH
CONECT      CAH    4 CAI  CAG  H6   H7
CONECT      CAG    4 CAH  NAC  H8   H9
CONECT      NAC    3 CAG  CAD  CAA
CONECT      CAD    3 NAC  SAF  NAE
CONECT      SAF    1 CAD
CONECT      NAE    3 CAD  NAB  H10
CONECT      NAB    2 NAE  CAA
CONECT      CAA    3 NAC  NAB  CAR
CONECT      CAR    3 CAA  CAW  CAS
CONECT      CAW    3 CAR  CAV  H11
CONECT      CAS    3 CAR  CAT  H12
CONECT      CAT    3 CAS  CAU  H13
CONECT      CAU    3 CAT  CAV  H14
CONECT      CAV    3 CAW  CAU  OAX
CONECT      OAX    2 CAV  CAY
CONECT      CAY    4 OAX  H15  H16  CAZ
CONECT      H1     1 OAQ
CONECT      H2     1 CAM
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 NAE
CONECT      H11    1 CAW
CONECT      H12    1 CAS
CONECT      H13    1 CAT
CONECT      H14    1 CAU
CONECT      H15    1 CAY
CONECT      H16    1 CAY
CONECT      CAZ    4 CAY  N1   H17  H18
CONECT      N1     3 CAZ  C2   C6
CONECT      C2     4 N1   C3   H19  H20
CONECT      C3     4 C2   O4   H21  H22
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H23  H24
CONECT      C6     4 N1   C5   H25  H26
CONECT      H17    1 CAZ
CONECT      H18    1 CAZ
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C6
END   
HET    7ZN             58
HETSYN     7ZN 2-[2-[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-tria
HETSYN   2 7ZN zol-4-yl]ethyl]benzoic acid
HETNAM     7ZN 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylid
HETNAM   2 7ZN ene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
FORMUL      7ZN    C23 H26 N4 O4 S

RESIDUE   7ZO     27
CONECT      C4     3 C9   N13  H1
CONECT      C5     3 N13  N14  H2
CONECT      C6     3 C7   C3   C12
CONECT      C7     3 C6   C1   N15
CONECT      C8     3 C2   C3   N16
CONECT      C10    3 C9   N14  N16
CONECT      C1     3 C7   C2   H3
CONECT      C2     3 C8   C1   H4
CONECT      C3     3 C6   C8   H5
CONECT      C9     3 C4   C10  CL1
CONECT      C11    3 C12  N15  O17
CONECT      C12    4 C6   C11  H6   H7
CONECT      N13    2 C4   C5
CONECT      N14    2 C5   C10
CONECT      N15    3 C7   C11  H8
CONECT      N16    3 C8   C10  H9
CONECT      O17    1 C11
CONECT      CL1    1 C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 N15
CONECT      H9     1 N16
END   
HET    7ZO             27
HETNAM     7ZO 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2
HETNAM   2 7ZO -one
FORMUL      7ZO    C12 H9 Cl1 N4 O1

RESIDUE   7ZP     52
CONECT      N3     3 C2   N5   C11
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C12  H2
CONECT      C10    3 N13  N15  O19
CONECT      C17    3 C9   F27  C32
CONECT      C22    3 C14  C29  H3
CONECT      C24    4 N15  C23  H4   H5
CONECT      C28    3 C11  C30  H6
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O20
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C14  H8
CONECT      C9     3 C17  N13  C16
CONECT      C11    3 N3   C28  C18
CONECT      C12    3 C8   C14  C25
CONECT      N13    3 C10  C9   H9
CONECT      C14    3 C22  N6   C12
CONECT      N15    3 C10  C24  H10
CONECT      C16    3 C9   F26  C33
CONECT      C18    3 C11  C23  H11
CONECT      O19    1 C10
CONECT      O20    2 C2   H7
CONECT      N21    2 C25  C29
CONECT      C23    3 C24  C18  C34
CONECT      C25    3 C12  N21  H12
CONECT      F26    1 C16
CONECT      F27    1 C17
CONECT      C29    3 C22  N21  H13
CONECT      C30    3 C28  C34  H14
CONECT      C31    3 C32  C33  H15
CONECT      C32    3 C17  C31  H16
CONECT      C33    3 C16  C31  H17
CONECT      C34    3 C23  C30  H18
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H8     1 N6
CONECT      H9     1 N13
CONECT      H10    1 N15
CONECT      H11    1 C18
CONECT      H12    1 C25
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H7     1 O20
END   
HET    7ZP             52
HETNAM     7ZP 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3
HETNAM   2 7ZP ,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea
FORMUL      7ZP    C24 H18 F2 N6 O2

RESIDUE   7ZQ     39
CONECT      C10    4 C11  C12  N2   H1
CONECT      C11    4 C10  H2   H3   H4
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C12  C16  H9
CONECT      C1     3 C2   C6   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H13
CONECT      C7     3 C5   N1   O1
CONECT      C8     4 C9   N1   H14  H15
CONECT      C9     3 C8   N2   O2
CONECT      N1     3 C7   C8   H16
CONECT      N2     3 C10  C9   H17
CONECT      O1     1 C7
CONECT      O2     1 C9
CONECT      CL1    1 C3
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 N1
CONECT      H17    1 N2
END   
HET    7ZQ             39
HETNAM     7ZQ 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]a
HETNAM   2 7ZQ mino]ethyl]benzamide
FORMUL      7ZQ    C17 H17 Cl1 N2 O2

RESIDUE   7ZR     43
CONECT      C10    3 C03  C09  H1
CONECT      C15    3 N14  N16  S19
CONECT      C20    3 C21  C17  C25
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  N26  C23
CONECT      C24    3 C23  C25  H3
CONECT      N26    3 C22  O28  O27
CONECT      O28    1 N26
CONECT      C01    4 O02  H4   H5   H6
CONECT      O02    2 C01  C03
CONECT      C03    3 C10  O02  C04
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  H7   H8   H9
CONECT      C07    3 C04  C08  H10
CONECT      C08    3 C07  C09  S11
CONECT      C09    3 C10  C08  H11
CONECT      S11    4 C08  O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      N14    3 C15  S11  H12
CONECT      N16    2 C15  C17
CONECT      C17    3 C20  N16  C18
CONECT      C18    3 C17  S19  H13
CONECT      S19    2 C15  C18
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 C20  C24  H15
CONECT      O27    1 N26
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C24
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C09
CONECT      H12    1 N14
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C25
END   
HET    7ZR             43
HETSYN     7ZR Ro 61-8048
HETNAM     7ZR 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ben
HETNAM   2 7ZR zenesulfonamide
FORMUL      7ZR    C17 H15 N3 O6 S2

RESIDUE   7ZS     18
CONECT      C      3 O    C1   O1
CONECT      O      1 C
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O2
CONECT      C7     3 C5   H4   O3
CONECT      O1     2 C    H7
CONECT      O2     2 C6   H8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H7     1 O1
CONECT      H8     1 O2
CONECT      O3     1 C7
END   
HET    7ZS             18
HETNAM     7ZS 3-methanoyl-2-oxidanyl-benzoic acid
FORMUL      7ZS    C8 H6 O4

RESIDUE   7ZT     64
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C35
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  H5   H6   H7
CONECT      C06    3 C04  C07  H8
CONECT      C07    3 C06  C35  O08
CONECT      C09    3 N10  N34  O08
CONECT      C11    3 C12  C32  N10
CONECT      C12    3 C11  C13  N23
CONECT      C13    3 C12  C14  N21
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C19  I18
CONECT      C19    3 C17  C20  H11
CONECT      C20    3 C14  C19  H12
CONECT      C22    3 N21  N23  H13
CONECT      C24    4 C25  C31  N23  H14
CONECT      C25    4 C24  N26  H15  H16
CONECT      C27    4 C28  N26  H17  H18
CONECT      C28    4 C27  N29  H19  H20
CONECT      C30    4 C31  N26  H21  H22
CONECT      C31    4 C24  C30  H23  H24
CONECT      C32    3 C11  C33  H25
CONECT      C33    3 C32  N34  H26
CONECT      C35    3 C02  C07  H27
CONECT      I18    1 C17
CONECT      N10    2 C09  C11
CONECT      N21    2 C13  C22
CONECT      N23    3 C12  C22  C24
CONECT      N26    3 C25  C27  C30
CONECT      N29    3 C28  H29  H30
CONECT      N34    2 C09  C33
CONECT      O08    2 C07  C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C35
CONECT      H29    1 N29
CONECT      H30    1 N29
END   
HET    7ZT             64
HETNAM     7ZT 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-
HETNAM   2 7ZT (4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1
HETNAM   3 7ZT -amine
FORMUL      7ZT    C27 H29 I1 N6 O1

RESIDUE   7ZU     75
CONECT      O3     2 C25  H1
CONECT      C25    4 O3   C27  C26  C24
CONECT      C27    4 C25  H2   H3   H4
CONECT      C26    4 C25  H5   H6   H7
CONECT      C24    4 C25  C23  C28  H8
CONECT      C23    3 C24  C22  H9
CONECT      C22    3 C23  C20  H10
CONECT      C20    4 C22  C21  C17  H11
CONECT      C21    4 C20  H12  H13  H14
CONECT      C17    4 C20  C16  C13  H15
CONECT      C16    4 C17  C15  H16  H17
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13  H18  H19  H20
CONECT      C14    4 C13  C15  C8   H21
CONECT      C15    4 C16  C14  H22  H23
CONECT      C12    4 C13  C11  H24  H25
CONECT      C11    4 C12  C9   H26  H27
CONECT      C9     4 C11  C8   H28  H29
CONECT      C8     3 C14  C9   C7
CONECT      C7     3 C8   C6   H31
CONECT      C6     3 C7   C5   H32
CONECT      C5     3 C6   C10  C4
CONECT      C10    3 C5   C1   C19
CONECT      C4     4 C5   C3   H34  H35
CONECT      C3     4 C4   O2   C2   H36
CONECT      O2     2 C3   H37
CONECT      C2     4 C3   C1   H38  H39
CONECT      C28    4 C24  H40  H41  H42
CONECT      C1     4 C10  C2   O1   H43
CONECT      O1     2 C1   H44
CONECT      C19    3 C10  H45  H46
CONECT      H1     1 O3
CONECT      H2     1 C27
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H31    1 C7
CONECT      H32    1 C6
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C3
CONECT      H37    1 O2
CONECT      H38    1 C2
CONECT      H39    1 C2
CONECT      H40    1 C28
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C1
CONECT      H44    1 O1
CONECT      H45    1 C19
CONECT      H46    1 C19
END   
HET    7ZU             75
HETSYN     7ZU 1,25-dihydroxyvitamin D2
HETNAM     7ZU (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dim
HETNAM   2 7ZU ethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7
HETNAM   3 7ZU -hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methyliden
HETNAM   4 7ZU e-cyclohexane-1,3-diol
FORMUL      7ZU    C28 H44 O3

RESIDUE   7ZV     31
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   H2
CONECT      C9     3 C8   CL1  C4
CONECT      C8     3 C7   C9   H3
CONECT      C1     4 C2   C    H4   H5
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C10  N
CONECT      C5     3 C6   CL   C4
CONECT      C10    3 C3   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  O2   C13
CONECT      CL1    1 C9
CONECT      CL     1 C5
CONECT      C4     3 C9   C5   N
CONECT      N      3 C3   C4   H8
CONECT      O2     2 C12  H9
CONECT      C13    3 C2   C12  H10
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H11
CONECT      O      1 C
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N
CONECT      H9     1 O2
CONECT      H10    1 C13
CONECT      H11    1 O1
END   
HET    7ZV             31
HETSYN     7ZV 2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-pheny
HETSYN   2 7ZV l]ethanoic acid
HETNAM     7ZV 5-hydroxydiclofenac
FORMUL      7ZV    C14 H11 Cl2 N1 O3

RESIDUE   7ZW     43
CONECT      F2     1 C13
CONECT      C13    4 F2   F    F1   C12
CONECT      F      1 C13
CONECT      F1     1 C13
CONECT      C12    3 C13  C11  C14
CONECT      C11    3 C12  C10  H1
CONECT      C10    3 C11  C9   H2
CONECT      C14    3 C12  C15  H3
CONECT      C15    3 C14  C9   H4
CONECT      C9     3 C10  C15  N2
CONECT      N2     3 C9   C    H5
CONECT      C      3 N2   O    C1
CONECT      O      1 C
CONECT      C1     4 C    N    H6   H7
CONECT      N      3 C1   C8   C2
CONECT      C8     3 N    O1   N1
CONECT      O1     1 C8
CONECT      N1     3 C8   C3   H8
CONECT      C3     4 N1   C2   C4   H9
CONECT      C2     3 N    C3   O2
CONECT      O2     1 C2
CONECT      C4     4 C3   C5   H10  H11
CONECT      C5     4 C4   C7   C6   H12
CONECT      C7     4 C5   H13  H14  H15
CONECT      C6     4 C5   H16  H17  H18
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 N2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N1
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
END   
HET    7ZW             43
HETNAM     7ZW 2-[(4~{R})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imi
HETNAM   2 7ZW dazolidin-1-yl]-~{N}-[4-(trifluoromethyl)phenyl]ethanam
HETNAM   3 7ZW ide
FORMUL      7ZW    C16 H18 F3 N3 O3

RESIDUE   7ZX      8
CONECT      N1     2 C2   O1
CONECT      C3     3 C1   O1   H1
CONECT      BR1    1 C1
CONECT      C1     3 C3   BR1  C2
CONECT      C2     3 N1   C1   H2
CONECT      O1     2 N1   C3
CONECT      H1     1 C3
CONECT      H2     1 C2
END   
HET    7ZX              8
HETNAM     7ZX 4-bromanyl-1,2-oxazole
FORMUL      7ZX    C3 H2 Br N O

RESIDUE   7ZY     52
CONECT      C4     3 C6   C3   H1
CONECT      C5     3 C6   C1   C9
CONECT      C6     3 C4   C5   N7
CONECT      C8     3 C10  N7   C9
CONECT      C10    3 C8   C11  C14
CONECT      N12    3 C15  C11  N13
CONECT      C15    3 N12  C20  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C21    4 C19  N22  H5   H6
CONECT      C24    3 N22  N25  O26
CONECT      C28    3 C27  C29  H7
CONECT      C1     3 C5   N2   H8
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   H9
CONECT      N7     3 C6   C8   H10
CONECT      C9     3 C5   C8   H11
CONECT      C11    3 C10  N12  O23
CONECT      N13    2 N12  C14
CONECT      C14    3 C10  N13  H12
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C21  C18
CONECT      N22    3 C21  C24  H15
CONECT      O23    2 C11  H2
CONECT      N25    3 C24  C27  H16
CONECT      O26    1 C24
CONECT      C27    3 C28  N25  C32
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C27  C31  H20
CONECT      H1     1 C4
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 N7
CONECT      H11    1 C9
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 N22
CONECT      H16    1 N25
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H2     1 O23
END   
HET    7ZY             52
HETNAM     7ZY 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyraz
HETNAM   2 7ZY ol-1-yl]phenyl]methyl]-3-phenylurea
FORMUL      7ZY    C24 H20 N6 O2

RESIDUE   7ZZ     39
CONECT      C2     3 N3   CL2  N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      N9     3 C4   CAK  C8
CONECT      FAU    1 CAT
CONECT      CAT    4 FAU  FAV  CAS  H1
CONECT      FAV    1 CAT
CONECT      CAS    4 CAT  OAR  H2   H3
CONECT      OAR    2 CAS  CAP
CONECT      CAP    3 OAR  CAQ  CAO
CONECT      CAQ    3 CAP  CAL  H4
CONECT      CAO    3 CAP  CAN  H5
CONECT      CAN    3 CAO  OAW  CAM
CONECT      OAW    2 CAN  CAY
CONECT      CAY    4 OAW  FAZ  FBA  H6
CONECT      FAZ    1 CAY
CONECT      FBA    1 CAY
CONECT      CAM    3 CAN  CAL  H7
CONECT      CAL    3 CAQ  CAM  CAK
CONECT      CAK    4 N9   CAL  H8   H9
CONECT      C8     3 N9   N7   H10
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      CL2    1 C2
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H11  H12
CONECT      H1     1 CAT
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAQ
CONECT      H5     1 CAO
CONECT      H6     1 CAY
CONECT      H7     1 CAM
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 C8
CONECT      H11    1 N6
CONECT      H12    1 N6
END   
HET    7ZZ             39
HETNAM     7ZZ 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)b
HETNAM   2 7ZZ enzyl)-9H-purin-6-amine
FORMUL      7ZZ    C15 H12 Cl F4 N5 O2

RESIDUE   800     76
CONECT      C1     3 C5   C9   N2
CONECT      C10    4 C30  H1   H2   H3
CONECT      C11    4 C12  C30  N10  H4
CONECT      C12    3 C11  N13  O33
CONECT      C13    3 C16  C7   H5
CONECT      C14    4 C15  C34  N13  H6
CONECT      C15    3 C14  N16  O38
CONECT      C16    3 C13  C3   H7
CONECT      C17    4 C19  C8   N16  H8
CONECT      C19    4 C17  C20  H9   H10
CONECT      C20    4 C19  C21  C24  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  N23  H14  H15
CONECT      C24    3 C20  N23  O26
CONECT      C3     3 C16  C4   N2
CONECT      C30    4 C10  C11  C32  H16
CONECT      C32    4 C30  H17  H18  H19
CONECT      C34    4 C14  C35  H20  H21
CONECT      C35    4 C34  C36  C37  H22
CONECT      C36    4 C35  H23  H24  H25
CONECT      C37    4 C35  H26  H27  H28
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H29
CONECT      C6     3 C4   C7   H30
CONECT      C7     3 C13  C6   H31
CONECT      C8     4 C17  O1   H32  H33
CONECT      C9     3 C1   N10  O29
CONECT      N10    3 C11  C9   H34
CONECT      N13    3 C12  C14  H35
CONECT      N16    3 C15  C17  H36
CONECT      N2     3 C1   C3   H37
CONECT      N23    3 C22  C24  H38
CONECT      O1     2 C8   H39
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C30
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 N10
CONECT      H35    1 N13
CONECT      H36    1 N16
CONECT      H37    1 N2
CONECT      H38    1 N23
CONECT      H39    1 O1
END   
HET    800             76
HETNAM     800 N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(
HETNAM   2 800 3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
FORMUL      800    C27 H39 N5 O5

RESIDUE   801     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   N2'  C6'
CONECT      N2'    2 C1'  C3'
CONECT      C3'    3 N2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    801             30
HETSYN     801 CRA_1801
HETNAM     801 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN
HETNAM   2 801 -3-OLATE
FORMUL      801    C13 H11 N5 O1

RESIDUE   802     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  F3'  C4'
CONECT      F3'    1 C3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    802             31
HETSYN     802 CRA_1802
HETNAM     802 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUO
HETNAM   2 802 ROBENZENOLATE
FORMUL      802    C14 H11 F1 N4 O1

RESIDUE   803     65
CONECT      C1     4 C2   C9   O4   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C21  C4   H3
CONECT      C21    4 C3  H211 H212 H213
CONECT      C4     3 C3   C24  H4
CONECT      C24    3 C4   C5   C9
CONECT      C5     3 C24  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C20  C8   H7
CONECT      C20    4 C7  H201 H202 H203
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C1   C24  C8   H9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O3   C15  H14
CONECT      O3     2 C14  HO3
CONECT      C15    4 C14  C22 H151 H152
CONECT      C22    3 C15  O2   O1
CONECT      O2     1 C22
CONECT      O1     2 C12  C22
CONECT      O4     2 C1   C23
CONECT      C23    3 O4   O5   C16
CONECT      O5     1 C23
CONECT      C16    4 C23  C19  C17  H16
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HO3    1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    803             65
HETSYN     803 MK-803; LOVALIP; MEVACOR
HETNAM     803 LOVASTATIN
FORMUL      803    C24 H36 O5

RESIDUE   804     60
CONECT      CAA    3 CAC  CAZ  HAA
CONECT      CAB    3 CAD  CAZ  HAB
CONECT      CAC    3 CAA  CBB  HAC
CONECT      CAD    3 CAB  CBB  HAD
CONECT      CAE    3 CAG  CBC  HAE
CONECT      CAF    3 CAH  CBC  HAF
CONECT      CAG    3 CAE  CBD  HAG
CONECT      CAH    3 CAF  CBD  HAH
CONECT      CAI    3 CAJ  CBA  HAI
CONECT      CAJ    3 CAI  CBF  HAJ
CONECT      CAK    3 CBA  CBG  HAK
CONECT      CAL    3 CBE  CBF  HAL
CONECT      CAM    4 CAO  CAQ  HAM HAMA
CONECT      CAN    4 CAP  CAR  HAN HANA
CONECT      CAO    4 CAM  NAS  HAO HAOA
CONECT      CAP    4 CAN  NAT  HAP HAPA
CONECT      CAQ    4 CAM  NAU  HAQ HAQA
CONECT      CAR    4 CAN  NAV  HAR HARA
CONECT      NAS    2 CAO  CAX
CONECT      NAT    2 CAP  CAY
CONECT      NAU    3 CAQ  CAX HNAU
CONECT      NAV    3 CAR  CAY HNAV
CONECT      NAW    3 CBE  CBG HNAW
CONECT      CAX    3 NAS  NAU  CAZ
CONECT      CAY    3 NAT  NAV  CBA
CONECT      CAZ    3 CAA  CAB  CAX
CONECT      CBA    3 CAI  CAK  CAY
CONECT      CBB    3 CAC  CAD  CBC
CONECT      CBC    3 CAE  CAF  CBB
CONECT      CBD    3 CAG  CAH  CBE
CONECT      CBE    3 CAL  NAW  CBD
CONECT      CBF    3 CAJ  CAL  CBG
CONECT      CBG    3 CAK  NAW  CBF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
END   
HET    804             60
HETSYN     804 DB1804
HETNAM     804 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tet
HETNAM   2 804 rahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
FORMUL      804    C28 H27 N5

RESIDUE   805     39
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  S08
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C02  C06  H7
CONECT      C12    3 C13  N11  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  N11  H10
CONECT      C16    3 C14  N18  O17
CONECT      C19    4 C20  N18  H11  H14
CONECT      C20    3 C19  N21  O24
CONECT      C22    3 C23  N21  H12
CONECT      C23    3 C22  O24  H13
CONECT      N11    3 C12  C15  S08
CONECT      N18    3 C16  C19  H15
CONECT      N21    2 C20  C22
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      O17    1 C16
CONECT      O24    2 C20  C23
CONECT      S08    4 C05  N11  O09  O10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C19
CONECT      H15    1 N18
END   
HET    805             39
HETNAM     805 1-(4-methylphenyl)sulfonyl-N-(1,3-oxazol-2-ylmethyl)pyr
HETNAM   2 805 role-3-carboxamide
FORMUL      805    C16 H15 N3 O4 S

RESIDUE   806     68
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C6   N21 H121 H122
CONECT      N21    3 C12  C21  C24
CONECT      C21    3 N21  C22  C32
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 N21  C23  C28
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O
CONECT      C28    3 C24  C27  H28
CONECT      C29    3 C22  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C21  C31  H32
CONECT      O      2 C27  C41
CONECT      C41    4 O    C42  C45  H41
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N41 H431 H432
CONECT      N41    3 C43  C44  C46
CONECT      C44    4 N41  C45 H441 H442
CONECT      C45    4 C41  C44 H451 H452
CONECT      C46    3 N41  N42  C47
CONECT      N42    2 C46 HN42
CONECT      C47    4 C46 H471 H472 H473
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     HN42    1 N42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    806             68
HETSYN     806 ZK-806450
HETNAM     806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL
HETNAM   2 806 -9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      806    C31 H31 N5 O1

RESIDUE   807     45
CONECT      N1     2 C6   C2
CONECT      C8     3 N7   N9   H1
CONECT      C5     3 C6   C4   N9
CONECT      C6     3 N1   C5   N10
CONECT      N3     2 C4   C2
CONECT      C4     3 C5   N3   N7
CONECT      C2     3 N1   N3   CL1
CONECT      N7     3 C8   C4   C11
CONECT      N9     2 C8   C5
CONECT      N10    3 C6   H2   H3
CONECT      C11    4 N7   C13  H4   H5
CONECT      CL1    1 C2
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  O22
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H8
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21  C27  H9
CONECT      C21    4 C20  H10  H11  H12
CONECT      O22    2 C15  C23
CONECT      C23    4 O22  C24  H13  H14
CONECT      C24    4 C23  F25  F26  H15
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C27    4 C20  H16  H17  H18
CONECT      H1     1 C8
CONECT      H2     1 N10
CONECT      H3     1 N10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
END   
HET    807             45
HETNAM     807 2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-
HETNAM   2 807 9H-purin-6-amine
FORMUL      807    C17 H18 Cl F2 N5 O2

RESIDUE   808     46
CONECT      C1     4 N3   C18  C47  H1
CONECT      N3     3 C1   S50  HN3
CONECT      C12    3 C28  C40  H12
CONECT      C18    4 C1   C21  H18 H18A
CONECT      C21    3 C18  C22  C46
CONECT      O21    2 C28  C35
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C25  C42
CONECT      C25    4 C24  C28  H25 H25A
CONECT      C28    3 C12  O21  C25
CONECT      C35    3 O21  C36  C40
CONECT      C36    4 C35  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      C40    3 C12  C35  H40
CONECT      C42    3 C24  C44  H42
CONECT      C44    3 C42  C46  H44
CONECT      C46    3 C21  C44  C47
CONECT      C47    4 C1   C46  H47 H47A
CONECT      S50    4 N3   O52  O53  C54
CONECT      O52    1 S50
CONECT      O53    1 S50
CONECT      C54    4 S50  C55  C57  H54
CONECT      C55    4 C54  H55 H55A H55B
CONECT      C57    4 C54  H57 H57A H57B
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
END   
HET    808             46
HETSYN     808 (S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-di
HETSYN   2 808 hydro-1H-inden-2-yl)propane-2-sulfonamide
HETNAM     808 N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-d
HETNAM   2 808 ihydro-1H-inden-2-yl]propane-2-sulfonamide
FORMUL      808    C18 H20 F3 N1 O3 S1

RESIDUE   809     40
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   C4
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C5   C3   C13
CONECT      C13    3 C4   C15  C14
CONECT      C15    3 C13  C17  C16
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C19    4 C17  O3   H19 H19A
CONECT      O3     2 C19  HO3
CONECT      C16    3 C15  N2   H16
CONECT      N2     3 C16  C18  C14
CONECT      C18    4 N2   H18 H18A H18B
CONECT      C14    3 C13  N2   C1
CONECT      C1     3 C14  C2   H1
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    809             40
HETNAM     809 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3
HETNAM   2 809 ,4-e]indole-1,3(2H,6H)-dione
FORMUL      809    C19 H15 Cl1 N2 O3

RESIDUE   80A     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O15    2 C3   C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 C16  N23  H17 H17A
CONECT      N23    3 C17  C19  C22
CONECT      C19    4 N23  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 N23  C21  H22 H22A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
END   
HET    80A             44
HETNAM     80A (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]meth
HETNAM   2 80A anol
FORMUL      80A    C18 H22 N2 O2

RESIDUE   80C     49
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C4   O2   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   CL8  C9
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  C13  C29
CONECT      C15    3 C10  C14  F16
CONECT      C18    3 C19  N17  H7
CONECT      C19    3 C18  N20  C29
CONECT      C21    3 N22  N20  H8
CONECT      N22    3 C21  C23  C29
CONECT      C23    4 N22  C24  C28  H9
CONECT      C24    4 C23  C25  H10  H11
CONECT      C27    4 N26  C28  H12  H13
CONECT      O2     2 C1   C3
CONECT      CL8    1 C7
CONECT      C9     3 C3   C7   H14
CONECT      C10    3 C6   C11  C15
CONECT      C13    3 C12  C14  N17
CONECT      C14    3 C15  C13  H15
CONECT      F16    1 C15
CONECT      N17    2 C18  C13
CONECT      N20    2 C19  C21
CONECT      C25    4 C24  N26  H16  H17
CONECT      N26    3 C27  C25  H18
CONECT      C28    4 C23  C27  H20  H21
CONECT      C29    3 C12  C19  N22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C9
CONECT      H15    1 C14
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 N26
CONECT      H20    1 C28
CONECT      H21    1 C28
END   
HET    80C             49
HETNAM     80C 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidi
HETNAM   2 80C n-4-yl-imidazo[4,5-c]quinoline
FORMUL      80C    C22 H20 Cl F N4 O

RESIDUE   80D     44
CONECT      N1     2 C6   C2
CONECT      C8     3 N7   N9   H1
CONECT      C5     3 C6   C4   N9
CONECT      C6     3 N1   C5   N10
CONECT      N3     2 C4   C2
CONECT      C4     3 C5   N3   N7
CONECT      C2     3 N1   N3   CL1
CONECT      N7     3 C8   C4   C12
CONECT      N9     2 C8   C5
CONECT      N10    3 C6   H2   H3
CONECT      CL1    1 C2
CONECT      C12    4 N7   C13  H4   H5
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C13  C17  H8
CONECT      O19    2 C15  C20
CONECT      C20    4 O19  C21  H9   H10
CONECT      C21    4 C20  F22  F23  H11
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  N27  H13
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H14
CONECT      C29    3 C24  C28  H15
CONECT      H1     1 C8
CONECT      H2     1 N10
CONECT      H3     1 N10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C29
END   
HET    80D             44
HETNAM     80D 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benz
HETNAM   2 80D yl)-9H-purin-6-amine
FORMUL      80D    C19 H15 Cl F2 N6 O

RESIDUE   80E     43
CONECT      C10    4 C11  N09  H1   H2
CONECT      C13    3 C12  N14  H3
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C15  C19  H5
CONECT      C21    3 C22  C08  C25
CONECT      C22    3 C21  O23  O24
CONECT      C02    3 C05  O01  O03
CONECT      C04    4 O03  H6   H7   H8
CONECT      C05    3 C02  C06  C25
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C21  C07  N09
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 C13  C11  C16
CONECT      C16    3 C15  C17  C12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      C25    3 C21  C05  H15
CONECT      N09    3 C10  C08  H16
CONECT      N14    3 C13  C15  H17
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      O23    2 C22  H18
CONECT      O24    1 C22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 N09
CONECT      H17    1 N14
CONECT      H18    1 O23
END   
HET    80E             43
HETNAM     80E 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)be
HETNAM   2 80E nzoic acid
FORMUL      80E    C19 H18 N2 O4

RESIDUE   80F     85
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  H8
CONECT      C1B    4 O4B  C2B  N9A  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H11  H12
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H13
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    2 PN   H14
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      C4D    4 C5D  O4D  C3D  H17
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H18
CONECT      O3D    2 C3D  H19
CONECT      C2D    4 C3D  O2D  C1D  H20
CONECT      O2D    2 C2D  H21
CONECT      C1D    4 O4D  C2D  N1N  H22
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H23
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      C4N    4 C3N  C5N  SG   H24
CONECT      C5N    3 C4N  C6N  H25
CONECT      C6N    3 N1N  C5N  H27
CONECT      OXT    2 C    H29
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H30
CONECT      N      3 CA   H31  H32
CONECT      CB     4 CA   SG   H34  H35
CONECT      SG     2 C4N  CB
CONECT      N7N    3 C7N  H36  H37
xxCONECT      H1     1 O2A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 O2B
CONECT      H9     1 C1B
CONECT      H10    1 C8A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C2A
xxCONECT      H14    1 O1N
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C4D
CONECT      H18    1 C3D
CONECT      H19    1 O3D
CONECT      H20    1 C2D
CONECT      H21    1 O2D
CONECT      H22    1 C1D
CONECT      H23    1 C2N
CONECT      H24    1 C4N
CONECT      H25    1 C5N
CONECT      H27    1 C6N
CONECT      H29    1 OXT
CONECT      H30    1 CA
CONECT      H31    1 N
CONECT      H32    1 N
CONECT      H34    1 CB
CONECT      H35    1 CB
CONECT      H36    1 N7N
CONECT      H37    1 N7N
END   
HET    80F             85
HETNAM     80F (2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2
HETNAM   2 80F R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
HETNAM   3 80F an-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosph
HETNAM   4 80F oryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridi
HETNAM   5 80F n-4-yl]sulfanyl]-2-azanyl-propanoic acid
FORMUL      80F    C24 H34 N8 O16 P2 S1

RESIDUE   80G     24
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C11  S8
CONECT      C9     3 C10  S8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  H11
CONECT      C12    4 C4   N13  H12 H12A
CONECT      N13    3 C12 HN13 HN1A
CONECT      S8     2 C7   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
END   
HET    80G             24
HETNAM     80G 1-(4-thiophen-2-ylphenyl)methanamine
FORMUL      80G    C11 H11 N1 S1

RESIDUE   80H     48
CONECT      C18    3 C8   C17  H1
CONECT      C13    3 C12  C14  H2
CONECT      C16    3 F    C11  C15
CONECT      C12    3 C13  C11  N5
CONECT      C8     3 C18  N3   N2
CONECT      C14    3 C13  C15  H3
CONECT      C7     4 C6   N2   H4   H5
CONECT      C6     3 C7   C5   C2
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      F      1 C16
CONECT      C11    3 C16  C12  N4
CONECT      N4     3 C11  C10  H8
CONECT      C15    3 C16  C14  CL
CONECT      CL     1 C15
CONECT      N5     2 C12  C10
CONECT      C10    3 N4   N5   C9
CONECT      C9     3 C10  N3   N6
CONECT      N3     2 C8   C9
CONECT      N6     2 C9   C17
CONECT      C17    3 C18  N6   H10
CONECT      N2     3 C8   C7   H11
CONECT      C3     3 C4   N1   H12
CONECT      N1     2 C3   C2
CONECT      C2     3 C6   N1   N
CONECT      N      3 C2   C    S
CONECT      C      4 N    H13  H14  H15
CONECT      S      4 N    O    O1   C1
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C1     4 S    H16  H17  H18
CONECT      H1     1 C18
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 N4
CONECT      H10    1 C17
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
END   
HET    80H             48
HETNAM     80H ~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazo
HETNAM   2 80H l-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-m
HETNAM   3 80H ethyl-methanesulfonamide
FORMUL      80H    C19 H17 Cl F N7 O2 S

RESIDUE   80I     71
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 O12  H2   H3   H4
CONECT      C15    4 C16  C35  N14  H5
CONECT      C20    4 C21  C24  C19  H6
CONECT      C21    3 C20  N22  O25
CONECT      C24    4 C20  C23  H7   H8
CONECT      C26    3 C18  C27  O33
CONECT      C02    3 C03  N14  O01
CONECT      C03    3 C02  C05  N04
CONECT      C05    3 C03  C06  H9
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  N04
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C10  C08  H11
CONECT      C11    3 C10  C06  O12
CONECT      C16    3 C15  N17  O34
CONECT      C18    4 C26  C19  N17  H12
CONECT      C19    4 C20  C18  H13  H14
CONECT      C23    4 C24  N22  H15  H33
CONECT      C27    4 C26  O28  H16  H17
CONECT      C35    4 C15  C36  H18  H19
CONECT      C36    4 C35  C37  C38  H20
CONECT      C37    4 C36  H21  H22  H23
CONECT      C38    4 C36  H24  H25  H26
CONECT      N04    3 C03  C07  H27
CONECT      N14    3 C15  C02  H28
CONECT      N17    3 C16  C18  H29
CONECT      N22    3 C21  C23  H32
CONECT      O01    1 C02
CONECT      O12    2 C13  C11
CONECT      O25    1 C21
CONECT      O28    2 C27  P29
CONECT      O30    2 P29  H30
CONECT      O31    1 P29
CONECT      O32    2 P29  H31
CONECT      O33    1 C26
CONECT      O34    1 C16
CONECT      P29    4 O28  O30  O31  O32
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C05
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C37
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 N04
CONECT      H28    1 N14
CONECT      H29    1 N17
CONECT      H30    1 O30
CONECT      H31    1 O32
CONECT      H32    1 N22
CONECT      H33    1 C23
END   
HET    80I             71
HETNAM     80I [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)car
HETNAM   2 80I bonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4
HETNAM   3 80I -[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl]
HETNAM   4 80I  dihydrogen phosphate
FORMUL      80I    C24 H33 N4 O9 P

RESIDUE   80K     60
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  O05
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  H7   H8   H9
CONECT      C06    3 N08  O05  O07
CONECT      C09    4 C10  N08  H10  H11
CONECT      C10    4 C09  S11  H12  H13
CONECT      C12    4 C13  S11  H14  H15
CONECT      C13    4 C12  C21  N14  H16
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C15  C19  H21
CONECT      C21    3 C13  N23  O22
CONECT      C24    4 C25  N23  H22  H23
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  N29  H26
CONECT      C30    3 C25  N29  H27
CONECT      N08    3 C06  C09  H28
CONECT      N14    3 C13  C15  H29
CONECT      N23    3 C21  C24  H30
CONECT      N29    2 C28  C30
CONECT      O05    2 C02  C06
CONECT      O07    1 C06
CONECT      O22    1 C21
CONECT      S11    2 C10  C12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C30
CONECT      H28    1 N08
CONECT      H29    1 N14
CONECT      H30    1 N23
END   
HET    80K             60
HETNAM     80K tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin
HETNAM   2 80K -3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
FORMUL      80K    C22 H30 N4 O3 S1

RESIDUE   80L     41
CONECT      C4     3 C10  C9   H1
CONECT      C5     3 C11  C12  H2
CONECT      C6     3 C7   C1   N17
CONECT      C7     3 C6   C3   N18
CONECT      C8     3 C2   C3   N19
CONECT      C10    3 C4   C12  N19
CONECT      C13    3 N17  N18  O23
CONECT      C15    4 C14  C16  H3   H4
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C8   C1   H6
CONECT      C3     3 C7   C8   H7
CONECT      C9     3 C4   C11  N20
CONECT      C11    3 C5   C9   N21
CONECT      C12    3 C5   C10  CL1
CONECT      C14    3 C15  O24  O26
CONECT      C16    4 C15  N20  H8   H9
CONECT      N17    3 C6   C13  H10
CONECT      N18    3 C7   C13  H11
CONECT      N19    3 C8   C10  H12
CONECT      N20    3 C9   C16  H13
CONECT      N21    3 C11  O22  O25
CONECT      O22    1 N21
CONECT      O23    1 C13
CONECT      O24    1 C14
CONECT      O25    1 N21
CONECT      O26    2 C14  H14
CONECT      CL1    1 C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 N17
CONECT      H11    1 N18
CONECT      H12    1 N19
CONECT      H13    1 N20
CONECT      H14    1 O26
END   
HET    80L             41
HETSYN     80L N-(4-chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzimidaz
HETSYN   2 80L ol-5-yl)amino)phenyl)-beta-alanine
HETNAM     80L 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydro
HETNAM   2 80L benzimidazol-5-yl)amino]phenyl]amino]propanoic acid
FORMUL      80L    C16 H14 Cl1 N5 O5

RESIDUE   80M     64
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  S45
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  S37
CONECT      C05    3 C04  C06  O44
CONECT      C06    3 C01  C05  S07
CONECT      C08    3 C09  C13  S07
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C09  C11  S40
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  S15
CONECT      C13    3 C08  C12  O14
CONECT      C16    3 C17  C21  S15
CONECT      C17    3 C16  C18  O39
CONECT      C18    3 C17  C19  S26
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  S22
CONECT      C21    3 C16  C20  H6
CONECT      C27    3 C28  C32  S26
CONECT      C28    3 C27  C29  O38
CONECT      C29    3 C28  C30  S37
CONECT      C30    3 C29  C31  H7
CONECT      C31    3 C30  C32  S33
CONECT      C32    3 C27  C31  H8
CONECT      O14    2 C13  H9
CONECT      O23    1 S22
CONECT      O24    2 S22  H13
CONECT      O25    1 S22
CONECT      O34    2 S33  H14
CONECT      O35    1 S33
CONECT      O36    1 S33
CONECT      O38    2 C28  H10
CONECT      O39    2 C17  H11
CONECT      O41    2 S40  H15
CONECT      O42    1 S40
CONECT      O43    1 S40
CONECT      O44    2 C05  H12
CONECT      O46    1 S45
CONECT      O47    2 S45  H16
CONECT      O48    1 S45
CONECT      S07    2 C06  C08
CONECT      S15    2 C12  C16
CONECT      S22    4 C20  O23  O24  O25
CONECT      S26    2 C18  C27
CONECT      S33    4 C31  O34  O35  O36
CONECT      S37    2 C04  C29
CONECT      S40    4 C10  O41  O42  O43
CONECT      S45    4 C02  O46  O47  O48
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C09
CONECT      H4     1 C11
CONECT      H5     1 C19
CONECT      H6     1 C21
CONECT      H7     1 C30
CONECT      H8     1 C32
CONECT      H9     1 O14
CONECT      H10    1 O38
CONECT      H11    1 O39
CONECT      H12    1 O44
CONECT      H13    1 O24
CONECT      H14    1 O34
CONECT      H15    1 O41
CONECT      H16    1 O47
END   
HET    80M             64
HETNAM     80M sulfonato-thiacalix[4]arene
FORMUL      80M    C24 H16 O16 S8

RESIDUE   80O     51
CONECT      C      4 O    HC1  HC2  HC3
CONECT      O      2 C    C1
CONECT      C1     3 O    C19  C2
CONECT      C19    3 C1   C5   H19
CONECT      C5     3 C19  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     3 C6   N1   N
CONECT      N1     3 C7   C8   H1
CONECT      C8     3 N1   O1   C9
CONECT      O1     1 C8
CONECT      N      2 C7   H
CONECT      C9     3 C8   C13  C10
CONECT      C13    3 C9   N2   O2
CONECT      N2     2 C13  C12
CONECT      C12    3 N2   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   C18  C15  H14
CONECT      C18    4 C14  C17 H181 H182
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HA
CONECT      C16    4 N3   C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H      1 N
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HA     1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    80O             51
HETNAM     80O N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy
HETNAM   2 80O -pyridine-3-carboxamide
FORMUL      80O    C20 H24 N4 O3

RESIDUE   80P     73
CONECT      C01    4 C02  N03 H011 H012
CONECT      C02    4 C01 H023 H022 H021
CONECT      C04    4 C05  C21  N03 H041
CONECT      C05    3 C04  C06  O39
CONECT      C06    3 C05  C07  C36
CONECT      C07    3 C06  C08  O35
CONECT      C08    4 C07  C09  C21  O34
CONECT      C09    3 C08  C10  O33
CONECT      C10    3 C09  C11  C19
CONECT      C11    3 C10  C12  O32
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  O31
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C10  C18  C20 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C04  C08  C20 H211
CONECT      C22    4 C16  F23  F24  F25
CONECT      C26    4 C15  C30  N27 H261
CONECT      C28    4 C29  N27 H282 H281
CONECT      C29    4 C28  C30 H292 H291
CONECT      C30    4 C26  C29 H302 H301
CONECT      C36    3 C06  N38  O37
CONECT      C40    4 C41  N03 H401 H402
CONECT      C41    4 C40 H411 H413 H412
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      N03    3 C01  C04  C40
CONECT      N27    3 C26  C28 H271
CONECT      N38    3 C36 H381 H382
CONECT      O31    2 C13 H311
CONECT      O32    1 C11
CONECT      O33    2 C09 H331
CONECT      O34    2 C08 H341
CONECT      O35    1 C07
CONECT      O37    1 C36
CONECT      O39    2 C05 H391
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H023    1 C02
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H413    1 C41
CONECT     H412    1 C41
CONECT     H271    1 N27
CONECT     H381    1 N38
CONECT     H382    1 N38
CONECT     H311    1 O31
CONECT     H331    1 O33
CONECT     H341    1 O34
CONECT     H391    1 O39
END   
HET    80P             73
HETSYN     80P TP-6076
HETNAM     80P (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahyd
HETNAM   2 80P roxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluorome
HETNAM   3 80P thyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxa
HETNAM   4 80P mide
FORMUL      80P    C28 H32 F3 N3 O7

RESIDUE   80Q     30
CONECT      C01    4 C02  C06 H011 H012
CONECT      C02    4 C01  N03 H021 H022
CONECT      N03    3 C02  C04  H03
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C01  C05  O07  H06
CONECT      O07    2 C06  C08
CONECT      C08    3 O07  C09  N13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C08  C12
CONECT      C14    4 C11  F15  F16  F17
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H06    1 C06
CONECT      H03    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    80Q             30
HETNAM     80Q 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine
FORMUL      80Q    C11 H13 F3 N2 O1

RESIDUE   80R     30
CONECT      C4     3 C3   C11  H1
CONECT      C5     3 C8   C9   H2
CONECT      C6     3 C11  C12  H3
CONECT      C7     3 C8   C1   N14
CONECT      C8     3 C5   C7   N15
CONECT      C10    3 C3   C12  N16
CONECT      C13    3 N14  N15  O19
CONECT      C1     3 C7   C2   H4
CONECT      C2     3 C1   C9   H5
CONECT      C3     3 C4   C10  H6
CONECT      C9     3 C5   C2   N16
CONECT      C11    3 C4   C6   N17
CONECT      C12    3 C6   C10  CL1
CONECT      N14    3 C7   C13  H7
CONECT      N15    3 C8   C13  H8
CONECT      N16    3 C10  C9   H9
CONECT      N17    3 C11  O18  O20
CONECT      O18    1 N17
CONECT      O19    1 C13
CONECT      O20    1 N17
CONECT      CL1    1 C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N14
CONECT      H8     1 N15
CONECT      H9     1 N16
END   
HET    80R             30
HETNAM     80R 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzim
HETNAM   2 80R idazol-2-one
FORMUL      80R    C13 H9 Cl1 N4 O3

RESIDUE   80S     49
CONECT      C4     3 N2   C3   O1
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 N2   N3   S1
CONECT      C6     3 C7   N3   C20
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C6   O2   C16
CONECT      C8     4 C9   C10  O2   H3
CONECT      C9     4 C8   H4   H5   H6
CONECT      C10    3 C11  C8   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C3   C2   H9
CONECT      N2     3 C4   C5   H10
CONECT      C3     3 C4   N1   C21
CONECT      N3     2 C5   C6
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 N1   C1   C22
CONECT      O1     1 C4
CONECT      O2     2 C7   C8
CONECT      C15    3 C14  C10  H14
CONECT      C16    3 C7   C17  H15
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  O3   O4
CONECT      O3     1 C18
CONECT      O4     2 C18  H16
CONECT      C19    3 C17  C20  H17
CONECT      C20    3 C6   C19  S1
CONECT      S1     2 C5   C20
CONECT      C21    3 C3   CL1  C22
CONECT      CL1    1 C21
CONECT      C22    3 C2   C21  CL2
CONECT      CL2    1 C22
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 O4
CONECT      H17    1 C19
END   
HET    80S             49
HETNAM     80S 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonyl
HETNAM   2 80S amino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carb
HETNAM   3 80S oxylic acid
FORMUL      80S    C22 H17 Cl2 N3 O4 S

RESIDUE   80U     60
CONECT      C4     3 C5   N3   NBO
CONECT      C5     3 C4   C6   CBH
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAA    4 NBN  H2   H3   H4
CONECT      CAH    3 CAL  NAW  H5
CONECT      CAJ    3 CAK  CBE  H6
CONECT      CAK    3 CAJ  CBF  H7
CONECT      CAL    3 CAH  NBN  H8
CONECT      CAM    3 CBD  CBE  H9
CONECT      CAN    4 CAQ  CAR  H10  H11
CONECT      CAO    3 CAP  H12  H13
CONECT      CAP    3 CAO  CBB  H15
CONECT      CAQ    4 CAN  CBL  H17  H18
CONECT      CAR    4 CAN  NBM  H19  H20
CONECT      CAS    4 CBG  OAZ  H21  H22
CONECT      CAU    4 CBL  NBM  H23  H24
CONECT      CBB    3 CAP  NBM  OAE
CONECT      CBD    3 CAM  CBF  CLA
CONECT      CBE    3 CAJ  CAM  CBH
CONECT      CBF    3 CAK  CBD  OAZ
CONECT      CBG    3 CAS  NAW  NBN
CONECT      CBH    3 C5   CBE  NAY
CONECT      CBL    4 CAQ  CAU  NBO  H25
CONECT      NAB    3 C6   H26  H27
CONECT      NAW    2 CAH  CBG
CONECT      NAY    2 CBH  NBO
CONECT      NBM    3 CAR  CAU  CBB
CONECT      NBN    3 CAA  CAL  CBG
CONECT      NBO    3 C4   CBL  NAY
CONECT      OAE    1 CBB
CONECT      OAZ    2 CAS  CBF
CONECT      CLA    1 CBD
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H15    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAU
CONECT      H24    1 CAU
CONECT      H25    1 CBL
CONECT      H26    1 NAB
CONECT      H27    1 NAB
END   
HET    80U             60
HETNAM     80U 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol
HETNAM   2 80U -2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pipe
HETNAM   3 80U ridin-1-yl]prop-2-en-1-one
FORMUL      80U    C24 H25 Cl1 N8 O2

RESIDUE   80V     54
CONECT      S      4 O4   O5   O3   F1
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      O3     2 S    C18
CONECT      C18    3 O3   C17  C19
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C15  H3
CONECT      C19    3 C18  C20  H4
CONECT      C20    3 C19  C15  H5
CONECT      C15    3 C16  C20  C14
CONECT      C14    2 C15  C13
CONECT      C13    2 C14  C12
CONECT      C12    3 C13  C11  C21
CONECT      C11    3 C12  C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C21    3 C12  C22  H8
CONECT      C22    3 C21  C1   C9
CONECT      C1     4 C22  C2   C    C3
CONECT      C2     4 C1   H9   H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      C9     3 C10  C22  N
CONECT      N      3 C9   C4   C5
CONECT      C4     4 N    C3   H15  H16
CONECT      C3     4 C1   C4   H17  H18
CONECT      C5     3 N    O    C6
CONECT      O      1 C5
CONECT      C6     4 C5   C7   H19  H20
CONECT      C7     4 C6   C8   H21  H22
CONECT      C8     3 C7   O1   O2
CONECT      O1     2 C8   H23
CONECT      O2     1 C8
CONECT      H2     1 C17
CONECT      H3     1 C16
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C21
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 O1
CONECT      F1     1 S
END   
HET    80V             54
HETNAM     80V 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimet
HETNAM   2 80V hyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid
FORMUL      80V    C23 H22 F1 N1 O6 S1

RESIDUE   80X     37
CONECT      N1     3 C13  C1   C2
CONECT      N3     3 C6   C7   H1
CONECT      C4     3 C1   N2   O1
CONECT      C5     4 C6   C1   H2   H3
CONECT      C6     3 N3   C5   O2
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 N1   C14  O3
CONECT      C1     4 N1   C4   C5   H6
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C7   C11  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      C3     4 C2   N2   H13  H14
CONECT      C9     3 C8   C10  H15
CONECT      N2     3 C4   C3   H16
CONECT      O1     1 C4
CONECT      O2     1 C6
CONECT      O3     1 C13
CONECT      CL1    1 C11
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 N2
END   
HET    80X             37
HETNAM     80X N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-p
HETNAM   2 80X iperazin-2-yl]ethanamide
FORMUL      80X    C14 H16 Cl1 N3 O3

RESIDUE   80Z     71
CONECT      N1     3 C8   C21  C2
CONECT      N3     3 C26  C28  C27
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   O1   H3   H4
CONECT      C6     4 C7   O1   H5   H6
CONECT      C7     4 C6   C3   H7   H8
CONECT      C8     4 N1   C9   H9   H10
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C14  C12  H11
CONECT      C15    3 C10  C14  H12
CONECT      C17    3 C16  C18  H13
CONECT      C20    3 N2   C19  H14
CONECT      C21    3 N1   C22  O2
CONECT      C22    3 C21  C28  C23
CONECT      C24    3 C26  C25  C23
CONECT      C26    3 N3   C24  O3
CONECT      C28    3 N3   C22  H15
CONECT      O3     1 C26
CONECT      C25    4 C24  H16  H17  H18
CONECT      C23    3 C22  C24  H19
CONECT      C27    4 N3   H20  H21  H22
CONECT      O2     1 C21
CONECT      C2     4 N1   C3   C1   H23
CONECT      C3     4 C4   C7   C2   H24
CONECT      O1     2 C5   C6
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   C    H25
CONECT      C      4 N    H26  H27  H28
CONECT      C9     4 C8   C10  C16  H29
CONECT      C16    3 C17  C9   N2
CONECT      N2     2 C20  C16
CONECT      C19    3 C20  C18  H30
CONECT      C18    3 C17  C19  H31
CONECT      C14    3 C13  C15  H32
CONECT      C12    3 C13  C11  H33
CONECT      C11    3 C10  C12  H34
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C28
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C23
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 N
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C9
CONECT      H30    1 C19
CONECT      H31    1 C18
CONECT      H32    1 C14
CONECT      H33    1 C12
CONECT      H34    1 C11
END   
HET    80Z             71
HETNAM     80Z 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl
HETNAM   2 80Z )-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-
HETNAM   3 80Z 2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
FORMUL      80Z    C29 H34 N4 O4

RESIDUE   810     36
CONECT      O2     1 C12
CONECT      C12    3 O2   C11  N5
CONECT      C11    3 C12  C10  C4
CONECT      C10    3 C11  C9   H1
CONECT      C9     3 C10  N4   C6
CONECT      N4     3 C9   C7   H2
CONECT      C7     3 N4   N3   N2
CONECT      N3     3 C7   C8   H3
CONECT      C8     4 N3   H4   H5   H6
CONECT      N2     2 C7   C6
CONECT      C6     3 C9   N2   C5
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C11  C5   N1
CONECT      N1     2 C4   C3
CONECT      N5     3 C12  C3   H9
CONECT      C3     3 N1   N5   N
CONECT      N      3 C3   C2   H10
CONECT      C2     3 N    O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      H1     1 C10
CONECT      H2     1 N4
CONECT      H3     1 N3
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H8     1 C5
CONECT      H9     1 N5
CONECT      H10    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    810             36
HETNAM     810 ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5
HETNAM   2 810 -g]quinazolin-6-yl]carbamate
FORMUL      810    C13 H14 N6 O3

RESIDUE   811     61
CONECT      OBL    2 CBK  H1
CONECT      CBK    3 OBL  OBM  CBI
CONECT      OBM    1 CBK
CONECT      CBI    3 CBK  CBJ  CBH
CONECT      CBJ    3 CBI  CBE  H2
CONECT      CBH    3 CBI  CBG  H3
CONECT      CBG    3 CBH  NBF  H4
CONECT      NBF    2 CBG  CBE
CONECT      CBE    3 CBJ  NBF  NBB
CONECT      NBB    3 CBE  CBC  CBA
CONECT      CBC    4 NBB  CAZ  H5   H6
CONECT      CBA    4 NBB  CAZ  H7   H8
CONECT      CAZ    4 CBC  CBA  OBD  CAD
CONECT      OBD    2 CAZ  H9
CONECT      CAD    3 CAZ  CAC  CAE
CONECT      CAC    3 CAD  CLG  CAB
CONECT      CLG    1 CAC
CONECT      CAB    3 CAC  CAA  H10
CONECT      CAE    3 CAD  CAF  H11
CONECT      CAF    3 CAE  CAA  H12
CONECT      CAA    3 CAB  CAF  OAH
CONECT      OAH    2 CAA  CAI
CONECT      CAI    4 OAH  CAJ  H13  H14
CONECT      CAJ    3 CAI  CAN  CAK
CONECT      CAN    3 CAJ  CAO  OAM
CONECT      CAO    4 CAN  CAP  CAQ  H15
CONECT      CAP    4 CAO  CAQ  H16  H17
CONECT      CAQ    4 CAO  CAP  H18  H19
CONECT      OAM    2 CAN  NAL
CONECT      NAL    2 OAM  CAK
CONECT      CAK    3 CAJ  NAL  CAR
CONECT      CAR    3 CAK  CAS  CAW
CONECT      CAS    3 CAR  CLY  CAT
CONECT      CLY    1 CAS
CONECT      CAT    3 CAS  CAU  H20
CONECT      CAU    3 CAT  CAV  H21
CONECT      CAV    3 CAU  CAW  H22
CONECT      CAW    3 CAR  CAV  CLX
CONECT      CLX    1 CAW
CONECT      H1     1 OBL
CONECT      H2     1 CBJ
CONECT      H3     1 CBH
CONECT      H4     1 CBG
CONECT      H5     1 CBC
CONECT      H6     1 CBC
CONECT      H7     1 CBA
CONECT      H8     1 CBA
CONECT      H9     1 OBD
CONECT      H10    1 CAB
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAV
END   
HET    811             61
HETSYN     811 Cilofexor
HETNAM     811 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,
HETNAM   2 811 2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-a
HETNAM   3 811 zetidin-1-yl]pyridine-4-carboxylic acid
FORMUL      811    C28 H22 Cl3 N3 O5

RESIDUE   812     43
CONECT      C1S    4 N1T  C1R  H1S H1SA
CONECT      N1T    3 C1S  C1P HN1T
CONECT      C1R    4 C1S  C1Q  H1R H1RA
CONECT      C1Q    4 C1R  C1P  H1Q H1QA
CONECT      C1P    4 N1T  C1Q  C1O  H1P
CONECT      C1O    4 C1P  O1N  H1O H1OA
CONECT      O1N    2 C1O  C1K
CONECT      C1K    3 O1N  C1J  C1L
CONECT      C1J    3 C1K  C1I  H1J
CONECT      C1I    3 C1J  C1H  H1I
CONECT      C1H    3 C1I  C1M  N1
CONECT      C1M    3 C1H  C1L  H1M
CONECT      C1L    3 C1K  C1M  H1L
CONECT      N1     3 C1H  C1G  HN1
CONECT      C1G    4 N1   C1C  H1G H1GA
CONECT      C1C    3 C1G  C1D  C1B
CONECT      C1D    3 C1C  C1E  H1D
CONECT      C1E    3 C1D  C1F  H1E
CONECT      C1F    3 C1E  C1A  H1F
CONECT      C1A    3 C1F  C1B  H1A
CONECT      C1B    3 C1C  C1A  H1B
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT     HN1T    1 N1T
CONECT      H1R    1 C1R
CONECT     H1RA    1 C1R
CONECT      H1Q    1 C1Q
CONECT     H1QA    1 C1Q
CONECT      H1P    1 C1P
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT      H1J    1 C1J
CONECT      H1I    1 C1I
CONECT      H1M    1 C1M
CONECT      H1L    1 C1L
CONECT      HN1    1 N1
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
END   
HET    812             43
HETNAM     812 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
FORMUL      812    C18 H22 N2 O1

RESIDUE   814     90
CONECT      OAK    1 CBM
CONECT      CBM    3 OAK  CBJ  CBI
CONECT      CBJ    3 CBM  NAY  CBL
CONECT      NAY    3 CBJ  CBG  HAY
CONECT      CBG    3 NAY  OAJ  CBE
CONECT      OAJ    1 CBG
CONECT      CBE    3 CBG  CAD  CAO
CONECT      CAD    4 CBE HAD1 HAD2 HAD3
CONECT      CAO    3 CBE  CAN  HAO
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAP    3 CAN  CBQ  HAP
CONECT      CBQ    4 CAP  OBA  CBT  HBQ
CONECT      OBA    2 CBQ  CAB
CONECT      CAB    4 OBA HAB1 HAB2 HAB3
CONECT      CBT    4 CBQ  OBC  CBF  HBT
CONECT      OBC    2 CBT  CBD
CONECT      CBD    3 OBC  OAI  NAH
CONECT      OAI    1 CBD
CONECT      NAH    3 CBD HAH1 HAH2
CONECT      CBF    3 CBT  CAE  CAQ
CONECT      CAE    4 CBF HAE1 HAE2 HAE3
CONECT      CAQ    3 CBF  CBP  HAQ
CONECT      CBP    4 CAQ  CAG  CBR  HBP
CONECT      CAG    4 CBP HAG1 HAG2 HAG3
CONECT      CBR    4 CBP  OAM  CBS  HBR
CONECT      OAM    2 CBR  HAM
CONECT      CBS    4 CBR  OBB  CAX  HBS
CONECT      OBB    2 CBS  CAC
CONECT      CAC    4 OBB HAC1 HAC2 HAC3
CONECT      CAX    4 CBS  CBO HAX1 HAX2
CONECT      CBO    4 CAX  CAF  CAW  HBO
CONECT      CAF    4 CBO HAF1 HAF2 HAF3
CONECT      CAW    4 CBO  CBI HAW1 HAW2
CONECT      CBI    3 CBM  CAW  CBK
CONECT      CBK    3 CBI  OAZ  CBN
CONECT      OAZ    2 CBK  CAA
CONECT      CAA    4 OAZ HAA1 HAA2 HAA3
CONECT      CBN    3 CBK  OAL  CBL
CONECT      OAL    1 CBN
CONECT      CBL    3 CBJ  CBN  CBH
CONECT      CBH    3 CBL  CAU  CAV
CONECT      CAU    3 CBH  CAS  HAU
CONECT      CAS    3 CAU  CAR  HAS
CONECT      CAR    3 CAS  CAT  HAR
CONECT      CAT    3 CAR  CAV  HAT
CONECT      CAV    3 CBH  CAT  HAV
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HBQ    1 CBQ
CONECT      HBT    1 CBT
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAH1    1 NAH
CONECT     HAH2    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAQ    1 CAQ
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HBR    1 CBR
CONECT      HAM    1 OAM
CONECT      HBS    1 CBS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBO    1 CBO
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAY    1 NAY
CONECT      HBP    1 CBP
END   
HET    814             90
HETNAM     814 [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-
HETNAM   2 814 tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-
HETNAM   3 814 phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pen
HETNAM   4 814 taen-10-yl] carbamate
FORMUL      814    C35 H44 N2 O9

RESIDUE   815     50
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C43
CONECT      C10    3 C3   C11 H101
CONECT      C11    3 C10  N12 H111
CONECT      N12    2 C11  C13
CONECT      C13    3 C4   N12  N42
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C29  C32  C43
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      N42    3 C13 H421 H422
CONECT      C43    4 C6   N28 H431 H432
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT     H421    1 N42
CONECT     H422    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    815             50
HETSYN     815 RPR208815
HETNAM     815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQU
HETNAM   2 815 INOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
FORMUL      815    C21 H19 N5 O3 S2

RESIDUE   816     62
CONECT      C4     3 C5   N3   NBP
CONECT      C5     3 C4   C6   CBJ
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAA    4 CBD  H2   H3   H4
CONECT      CAH    3 CAJ  CAK  H5
CONECT      CAJ    3 CAH  CBD  H6
CONECT      CAK    3 CAH  CBG  H7
CONECT      CAL    3 CAM  CBH  H8
CONECT      CAM    3 CAL  CBI  H9
CONECT      CAN    3 CBF  CBH  H10
CONECT      CAO    4 CAR  CAS  H11  H12
CONECT      CAP    3 CAQ  H13  H14
CONECT      CAQ    3 CAP  CBC  H16
CONECT      CAR    4 CAO  CBN  H18  H19
CONECT      CAS    4 CAO  NBO  H20  H21
CONECT      CAT    4 CBG  OBA  H22  H23
CONECT      CAV    4 CBN  NBO  H24  H25
CONECT      CBC    3 CAQ  NBO  OAE
CONECT      CBD    3 CAA  CAJ  NAY
CONECT      CBF    3 CAN  CBI  CLA
CONECT      CBG    3 CAK  CAT  NAY
CONECT      CBH    3 CAL  CAN  CBJ
CONECT      CBI    3 CAM  CBF  OBA
CONECT      CBJ    3 C5   CBH  NAZ
CONECT      CBN    4 CAR  CAV  NBP  H26
CONECT      NAB    3 C6   H27  H28
CONECT      NAY    2 CBD  CBG
CONECT      NAZ    2 CBJ  NBP
CONECT      NBO    3 CAS  CAV  CBC
CONECT      NBP    3 C4   CBN  NAZ
CONECT      OAE    1 CBC
CONECT      OBA    2 CAT  CBI
CONECT      CLA    1 CBF
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H16    1 CAQ
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CAT
CONECT      H23    1 CAT
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CBN
CONECT      H27    1 NAB
CONECT      H28    1 NAB
END   
HET    816             62
HETNAM     816 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-
HETNAM   2 816 2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piper
HETNAM   3 816 idin-1-yl]prop-2-en-1-one
FORMUL      816    C26 H26 Cl1 N7 O2

RESIDUE   817     29
CONECT      N1     2 C1   HN1
CONECT      C2     3 N3   N4   S1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C2   C1   HN3
CONECT      C4     3 C10  C3   C5
CONECT      C6     3 C7   C5   H6
CONECT      C7     3 C6   C8   H7
CONECT      C9     4 C8   F1   F2   F3
CONECT      C10    3 C4   C8   H10
CONECT      C1     3 N1   N2   N3
CONECT      N4     2 C2   HN4
CONECT      S1     2 C2   C3
CONECT      C3     4 C4   S1   H31  H32
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C7   C9   C10
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
END   
HET    817             29
HETSYN     817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMI
HETSYN   2 817 DOTHIOCARBAMATE
HETNAM     817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIF
HETNAM   2 817 LUOROMETHYL-BENZENE
FORMUL      817    C10 H11 F3 N4 S1

RESIDUE   818    126
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  O13  H18
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32 HO12
CONECT      O13    2 C18 HO13
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO12    1 O12
CONECT     HO13    1 O13
END   
HET    818            126
HETSYN     818 L-685,818
HETNAM     818 18-HYDROXYASCOMYCIN
FORMUL      818    C43 H69 N1 O13

RESIDUE   819     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O3   H2   H2A
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   HN6
CONECT      C8     4 N6   C9   H8   H8A
CONECT      C9     3 C8   C12  C10
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C14  H11
CONECT      C14    3 C13  C11  N15
CONECT      N15    3 C14  C16  C21
CONECT      C16    3 N15  S17  N18
CONECT      S17    2 C16 HS17
CONECT      N18    2 C16  N20
CONECT      N20    2 N18  C21
CONECT      C21    3 N15  N20  C22
CONECT      C22    3 C21  C23  C32
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C28
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C28    3 C24  O29  C31
CONECT      O29    2 C28 HO29
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C22  C31  O33
CONECT      O33    2 C32 HO33
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HS17    1 S17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO29    1 O29
CONECT      H31    1 C31
CONECT     HO33    1 O33
END   
HET    819             54
HETNAM     819 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-s
HETNAM   2 819 ulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
FORMUL      819    C21 H24 N4 O4 S1

RESIDUE   81A     57
CONECT      S      4 O4   O5   C16  C27
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C16    4 S   H161 H162 H163
CONECT      C26    3 C25  C27  S20
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  H23
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 S    C26  C28
CONECT      C2     3 C2A  C1   C3
CONECT      C2A    4 C2  H21A H22A H23A
CONECT      C6     3 C1   C5   O8
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O7
CONECT      O8     2 C6   S20
CONECT      S20    4 C26  O8   O21  O22
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      O7     2 C4   C10
CONECT      C10    4 O7   C14 H101 H102
CONECT      C14    4 C10  CEA  CEB  C15
CONECT      CEA    4 C14  CEB H141 H142
CONECT      CEB    4 C14  CEA H143 H144
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  N10
CONECT      N10    3 O16  C17  HE
CONECT      C17    3 N10  N11  N12
CONECT      N11    2 C17 HH12
CONECT      N12    3 C17 HH21 HH22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H21A    1 C2A
CONECT     H22A    1 C2A
CONECT     H23A    1 C2A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 CEA
CONECT     H142    1 CEA
CONECT     H143    1 CEB
CONECT     H144    1 CEB
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HE     1 N10
CONECT     HH12    1 N11
CONECT     HH21    1 N12
CONECT     HH22    1 N12
END   
HET    81A             57
HETNAM     81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-A
HETNAM   2 81A MIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
FORMUL      81A    C20 H25 N3 O7 S2

RESIDUE   81B     22
CONECT      C02    3 C03  O01  O11
CONECT      C03    3 C02  N04  O10
CONECT      C05    4 C06  C09  N04  H1
CONECT      C06    4 C05  C07  H2   H3
CONECT      C07    4 C06  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C05  C08  H8   H9
CONECT      N04    3 C03  C05  H10
CONECT      O01    1 C02
CONECT      O10    1 C03
CONECT      O11    2 C02  H11
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 N04
CONECT      H11    1 O11
END   
HET    81B             22
HETNAM     81B (cyclopentylamino)(oxo)acetic acid
FORMUL      81B    C7 H11 N1 O3

RESIDUE   81C     78
CONECT      C4     3 C5   N3   NBE
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NBD
CONECT      CAA    4 CAS  H2   H3   H4
CONECT      CAB    4 OBF  H5   H6   H7
CONECT      CAC    4 CBR  H8   H9   H10
CONECT      CAD    4 CBR  H11  H12  H13
CONECT      CAL    3 CAM  CAN  H14
CONECT      CAM    3 CAL  CAO  H15
CONECT      CAN    3 CAL  CBK  H16
CONECT      CAO    3 CAM  CBQ  H17
CONECT      CAQ    3 CBL  CBM  H18
CONECT      CAR    3 CBN  CBP  H19
CONECT      CAS    4 CAA  NBT  H20  H21
CONECT      CAT    3 CAU  H22  H23
CONECT      CAU    3 CAT  CBH  H25
CONECT      CAV    4 CAX  NBT  H27  H28
CONECT      CAW    4 CAY  NBT  H29  H30
CONECT      CAX    4 CAV  NBU  H31  H32
CONECT      CAY    4 CAW  NBU  H33  H34
CONECT      CBH    3 CAU  NBC  OAG
CONECT      CBK    3 CAN  CBQ  NBE
CONECT      CBL    3 CAQ  CBN  NBD
CONECT      CBM    3 CAQ  CBP  NBC
CONECT      CBN    3 CAR  CBL  OBF
CONECT      CBP    3 CAR  CBM  NBU
CONECT      CBQ    3 CAO  CBK  SBV
CONECT      CBR    4 CAC  CAD  SBV  H35
CONECT      NBC    3 CBH  CBM  H36
CONECT      NBD    3 C2   CBL  H37
CONECT      NBE    3 C4   CBK  H38
CONECT      NBT    3 CAS  CAV  CAW
CONECT      NBU    3 CAX  CAY  CBP
CONECT      OAG    1 CBH
CONECT      OAH    1 SBV
CONECT      OAI    1 SBV
CONECT      OBF    2 CAB  CBN
CONECT      SBV    4 CBQ  CBR  OAH  OAI
CONECT      CL5    1 C5
CONECT      H1     1 C6
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAO
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CAT
CONECT      H23    1 CAT
CONECT      H25    1 CAU
CONECT      H27    1 CAV
CONECT      H28    1 CAV
CONECT      H29    1 CAW
CONECT      H30    1 CAW
CONECT      H31    1 CAX
CONECT      H32    1 CAX
CONECT      H33    1 CAY
CONECT      H34    1 CAY
CONECT      H35    1 CBR
CONECT      H36    1 NBC
CONECT      H37    1 NBD
CONECT      H38    1 NBE
END   
HET    81C             78
HETNAM     81C N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amin
HETNAM   2 81C o]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-met
HETNAM   3 81C hoxy-phenyl]prop-2-enamide
FORMUL      81C    C29 H36 Cl1 N7 O4 S1

RESIDUE   81D     63
CONECT      C4     3 C5   N9   N3
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H81
CONECT      C2     3 N1   N3   H21
CONECT      C5     3 C4   C6   N7
CONECT      N1     2 C6   C2
CONECT      O1     2 B    C10
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  C3'  O4' H4'1
CONECT      C3'    4 C4'  O3'  C2' H3'1
CONECT      O3'    2 C3'  B
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9  H1'1
CONECT      C2'    4 C3'  C1'  O2' H2'1
CONECT      O2'    2 C2'  B
CONECT      B      4 O1   O3'  O2'  C12
CONECT      C12    3 B    C16  C11
CONECT      C16    3 C12  O35  C15
CONECT      O35    2 C16  C36
CONECT      C36    4 O35  C37 H362 H361
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C15  C13 H141
CONECT      C10    4 O1   C33  C11  H3
CONECT      C33    4 C10  N34 H332 H331
CONECT      N34    3 C33 H341 H342
CONECT      C11    3 C12  C10  C13
CONECT      C13    3 C14  C11  CL
CONECT      CL     1 C13
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C8   C5
CONECT      N6     3 C6   H62  H61
CONECT      N3     2 C4   C2
CONECT      C37    4 C36  O37  H5   H6
CONECT      O37    2 C37  H7
CONECT      H81    1 C8
CONECT      H21    1 C2
CONECT      H1     1 O1P
CONECT      H2     1 O2P
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT     H4'1    1 C4'
CONECT     H3'1    1 C3'
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H151    1 C15
CONECT     H141    1 C14
CONECT      H3     1 C10
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 O37
END   
HET    81D             63
HETSYN     81D [(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-y
HETSYN   2 81D l)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-triox
HETSYN   3 81D a-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuid
HETSYN   4 81D abicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydroge
HETSYN   5 81D n phosphate
HETNAM     81D (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c
HETNAM   2 81D ][1,2]oxaborol-1(3H)-ol
FORMUL      81D    C20 H24 B Cl N6 O10 P

RESIDUE   81E     75
CONECT      O      1 C
CONECT      C      3 O    C1   O1
CONECT      C1     4 C    C2   H1   H2
CONECT      C2     4 C1   O2   C3   H3
CONECT      O2     2 C2   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   O3   C7   H9
CONECT      O3     2 C6   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   O4   O5   C9
CONECT      O4     2 C8   H13
CONECT      O5     2 C8   C13
CONECT      C13    4 O5   C11  C14  H14
CONECT      C11    4 C13  C12  C10  H15
CONECT      C12    4 C11  H16  H17  H18
CONECT      C10    4 C11  O7   C9   H19
CONECT      O7     2 C10  H20
CONECT      C9     4 C8   C10  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  O6   C16  H25
CONECT      O6     2 C15  H26
CONECT      C16    3 C15  C17  H27
CONECT      C17    3 C16  C18  H28
CONECT      C18    3 C17  C19  H29
CONECT      C19    3 C18  C20  H30
CONECT      C20    3 C19  C21  H31
CONECT      C21    3 C20  C22  H32
CONECT      C22    3 C21  C23  H33
CONECT      C23    3 C22  C24  H34
CONECT      C24    4 C23  C25  H35  H36
CONECT      C25    4 C24  O1   C26  H37
CONECT      O1     2 C    C25
CONECT      C26    4 C25  H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 O3
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 O4
CONECT      H14    1 C13
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C10
CONECT      H20    1 O7
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 O6
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C24
CONECT      H37    1 C25
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      H40    1 C26
END   
HET    81E             75
HETNAM     81E (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24
HETNAM   2 81E -dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabic
HETNAM   3 81E yclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
FORMUL      81E    C27 H40 O8

RESIDUE   81F     54
CONECT      C01    4 C02  H1   H2   H3
CONECT      N01    3 C10  C11  C13
CONECT      C02    3 C01  C03  C22
CONECT      N02    3 C12  C14  C15
CONECT      C03    3 C02  C04  H5
CONECT      N03    2 C18  C19
CONECT      C04    3 C03  C05  C20
CONECT      C05    4 C04  C06  C08  H6
CONECT      C06    4 C05  C07  H7   H8
CONECT      C07    4 C06  C10  H9   H10
CONECT      C08    4 C05  C09  H11  H12
CONECT      C09    4 C08  C10  H13  H14
CONECT      C10    4 N01  C07  C09  H15
CONECT      C11    4 N01  C12  H16  H17
CONECT      C12    4 N02  C11  H18  H19
CONECT      C13    4 N01  C14  H20  H21
CONECT      C14    4 N02  C13  H22  H23
CONECT      C15    3 N02  C16  C19
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 C16  C18 BR01
CONECT      C18    3 N03  C17  H25
CONECT      C19    3 N03  C15  H26
CONECT      C20    3 C04  C21  H27
CONECT      C21    3 C20  C22  H28
CONECT      C22    3 C02  C21  H29
CONECT     BR01    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
END   
HET    81F             54
HETNAM     81F 1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cycloh
HETNAM   2 81F exyl]piperazine
FORMUL      81F    C22 H28 Br1 N3

RESIDUE   81G     50
CONECT      N3     3 C2   N5   H1
CONECT      C6     3 C7   N5   H2
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C9   S30
CONECT      C10    3 C9   N11  C29
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C17  C14  O16  C19
CONECT      C17    4 C15  C18  H5   H6
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  C25  H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N3   C7   C1
CONECT      N5     2 N3   C6
CONECT      C9     3 C8   C10  H13
CONECT      N11    3 C10  C12  H14
CONECT      C12    4 C13  N11  C18  N26
CONECT      C14    4 C13  C15  H15  H16
CONECT      O16    2 C15  H17
CONECT      C18    4 C17  C12  H18  H19
CONECT      C19    3 C15  C20  C25
CONECT      F23    1 C22
CONECT      C25    3 C24  C19  H20
CONECT      N26    3 C12  C27  H21
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C10  C27  S30
CONECT      S30    2 C8   C29
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C9
CONECT      H14    1 N11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 O16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C25
CONECT      H21    1 N26
END   
HET    81G             50
HETNAM     81G (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-py
HETNAM   2 81G razol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyr
HETNAM   3 81G imidin]-4'(3'H)-one
FORMUL      81G    C21 H21 F1 N4 O2 S1

RESIDUE   81H     50
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C12  C8
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N14  H2
CONECT      C15    3 C12  C16  H3
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  N14
CONECT      C18    4 C17  C21  F19  F20
CONECT      C2     4 F1   F3   F4   O5
CONECT      C21    4 C18  C22  C29  O28
CONECT      C22    4 C21  N23  H5   H6
CONECT      C27    3 N23  N26  H7
CONECT      C29    3 C21  C30  C36
CONECT      C30    3 C29  C32  F31
CONECT      C32    3 C30  C33  H8
CONECT      C33    3 C32  C35  F34
CONECT      C35    3 C33  C36  H9
CONECT      C36    3 C29  C35  H10
CONECT      C6     3 C7   C9   O5
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C11  C7   H12
CONECT      C9     3 C10  C6   H13
CONECT      F1     1 C2
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F3     1 C2
CONECT      F31    1 C30
CONECT      F34    1 C33
CONECT      F4     1 C2
CONECT      N14    2 C13  C17
CONECT      N23    3 C22  C27  N24
CONECT      N24    2 N23  N25
CONECT      N25    2 N24  N26
CONECT      N26    2 C27  N25
CONECT      O28    2 C21  H14
CONECT      O5     2 C2   C6
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C27
CONECT      H8     1 C32
CONECT      H9     1 C35
CONECT      H10    1 C36
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 O28
END   
HET    81H             50
HETNAM     81H (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol
HETNAM   2 81H -1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}pr
HETNAM   3 81H opan-2-ol
FORMUL      81H    C22 H14 F7 N5 O2

RESIDUE   81I     56
CONECT      C1     3 C2   C25  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C23
CONECT      N4     3 C3   C5   C22
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     4 C5   C8   H3   H4
CONECT      C8     4 C7   N9   C22  H5
CONECT      N9     3 C8   C10  C21
CONECT      C10    4 N9   C11  H7   H8
CONECT      C11    4 C10  N12  H9   H10
CONECT      N12    3 C11  C13  C20
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  O16  C19
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C15  C18  H13
CONECT      C20    4 N12  C21  H14  H15
CONECT      C21    4 N9   C20  H16  H17
CONECT      C22    4 N4   C8   H18  H19
CONECT      C23    3 C3   C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C1   C24  C26
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  F32
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C26  C30  H25
CONECT      F32    1 C29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C30
CONECT      H25    1 C31
END   
HET    81I             56
HETNAM     81I (4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylca
HETNAM   2 81I rbonyl)piperazin-1-yl]pyrrolidin-2-one
FORMUL      81I    C25 H24 F N3 O3

RESIDUE   81J     22
CONECT      C10    3 C07  O11  O12
CONECT      C01    4 C02 H012 H011 H013
CONECT      C02    4 C01  O03 H022 H021
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C09
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C04  C08 H091
CONECT      O11    1 C10
CONECT      O12    2 C10  H1
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT      H1     1 O12
END   
HET    81J             22
HETNAM     81J 4-ethoxybenzoic acid
FORMUL      81J    C9 H10 O3

RESIDUE   81K     47
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C16    4 C15  H16  H17  H18
CONECT      C15    4 C16  C14  H19  H20
CONECT      C14    4 C15  C13  H21  H22
CONECT      C13    4 C14  C12  H23  H24
CONECT      C12    4 C13  C11  H25  H26
CONECT      C11    4 C12  C10  H27  H28
CONECT      C10    3 C11  C9   H29
CONECT      C9     3 C8   C10  H30
CONECT      O1     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H29    1 C10
CONECT      H30    1 C9
END   
HET    81K             47
HETNAM     81K (Z)-hexadec-9-enal
FORMUL      81K    C16 H30 O1

RESIDUE   81L     77
CONECT      C1     3 C2   C6   H1
CONECT      C11    4 C12  C30  N10  H2
CONECT      C12    3 C11  N13  O33
CONECT      C14    4 C15  C34  N13  H3
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C27  N16  H4
CONECT      C19    4 C17  C20  H5   H6
CONECT      C2     3 C1   C3   H7
CONECT      C20    4 C19  C21  C24  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  N23  H11  H12
CONECT      C24    3 C20  N23  O26
CONECT      C26    4 C30  H13  H14  H15
CONECT      C27    4 C17  O28  H16  H17
CONECT      C28    4 C29  C8   H18  H19
CONECT      C29    4 C28  C8   H20  H21
CONECT      C3     3 C2   C4   H22
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H23  H24  H25
CONECT      C32    4 C30  H26  H27  H28
CONECT      C34    4 C14  C8   H29  H30
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H31
CONECT      C6     3 C1   C5   H32
CONECT      C7     4 C4   O8   H33  H34
CONECT      C8     4 C28  C29  C34  H35
CONECT      C9     3 N10  O29  O8
CONECT      N10    3 C11  C9   H36
CONECT      N13    3 C12  C14  H37
CONECT      N16    3 C15  C17  H38
CONECT      N23    3 C22  C24  H39
CONECT      O26    1 C24
CONECT      O28    2 C27  H40
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C2
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C3
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 N10
CONECT      H37    1 N13
CONECT      H38    1 N16
CONECT      H39    1 N23
CONECT      H40    1 O28
END   
HET    81L             77
HETNAM     81L N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-
HETNAM   2 81L N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2
HETNAM   3 81L -yl}-L-alaninamide
FORMUL      81L    C27 H40 N4 O6

RESIDUE   81M     22
CONECT      C10    3 C07  O11  O12
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  S03  H4   H5
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  C09
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C04  C08  H9
CONECT      O11    2 C10  H10
CONECT      O12    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 O11
END   
HET    81M             22
HETNAM     81M 4-(ethylsulfanyl)benzoic acid
FORMUL      81M    C9 H10 O2 S1

RESIDUE   81N     49
CONECT      C2     3 C1   N1   C22
CONECT      C3     3 C21  N1   C4
CONECT      C5     3 N2   N3   S1
CONECT      C8     4 C9   C10  O2   H1
CONECT      C9     4 C8   H2   H3   H4
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C14    3 C13  C15  H6
CONECT      C16    3 C17  C7   H7
CONECT      C17    3 C16  C19  C18
CONECT      C21    3 C3   CL1  C22
CONECT      C19    3 C17  C20  H8
CONECT      C18    3 C17  O4   O3
CONECT      C1     4 C2   H9   H10  H11
CONECT      C13    3 C14  C12  H12
CONECT      C7     3 C16  C6   O2
CONECT      O4     2 C18  H13
CONECT      N1     3 C2   C3   H14
CONECT      C4     3 C3   O1   N2
CONECT      O1     1 C4
CONECT      N2     3 C5   C4   H15
CONECT      N3     2 C5   C6
CONECT      C6     3 C7   N3   C20
CONECT      O2     2 C8   C7
CONECT      C12    3 C11  C13  H16
CONECT      C15    3 C10  C14  H17
CONECT      O3     1 C18
CONECT      C20    3 C19  C6   S1
CONECT      S1     2 C5   C20
CONECT      CL1    1 C21
CONECT      C22    3 C2   C21  CL2
CONECT      CL2    1 C22
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C13
CONECT      H13    1 O4
CONECT      H14    1 N1
CONECT      H15    1 N2
CONECT      H16    1 C12
CONECT      H17    1 C15
END   
HET    81N             49
HETNAM     81N 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonyl
HETNAM   2 81N amino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carb
HETNAM   3 81N oxylic acid
FORMUL      81N    C22 H17 Cl2 N3 O4 S

RESIDUE   81O     63
CONECT      C1     3 C2   O25  O26
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C6   H2
CONECT      C12    4 C8   N27  H3   H4
CONECT      C13    3 C4   N27  O28
CONECT      C15    3 C16  C4   F29
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C4   H7
CONECT      C2     3 C1   C44  C45
CONECT      C20    4 C17  F30  F31  F32
CONECT      C21    4 C22  O33  H8   H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C23    4 C22  C24  H12  H13
CONECT      C24    4 C23  H14  H15  H16
CONECT      C4     3 C13  C15  C19
CONECT      C41    3 C42  C5   N43
CONECT      C42    4 C41  H17  H18  H19
CONECT      C44    3 C2   N43  H20
CONECT      C45    3 C2   C46  C5
CONECT      C46    4 C45  H21  H22  H23
CONECT      C5     3 C41  C45  C6
CONECT      C6     3 C11  C5   C7
CONECT      C7     3 C6   C8   H24
CONECT      C8     3 C12  C7   C9
CONECT      C9     3 C10  C8   O33
CONECT      F29    1 C15
CONECT      F30    1 C20
CONECT      F31    1 C20
CONECT      F32    1 C20
CONECT      N27    3 C12  C13  H25
CONECT      N43    2 C41  C44
CONECT      O25    2 C1   H26
CONECT      O26    1 C1
CONECT      O28    1 C13
CONECT      O33    2 C21  C9
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 C46
CONECT      H24    1 C7
CONECT      H25    1 N27
CONECT      H26    1 O25
END   
HET    81O             63
HETNAM     81O 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]
HETNAM   2 81O carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-ca
HETNAM   3 81O rboxylic acid
FORMUL      81O    C27 H26 F4 N2 O4

RESIDUE   81P     20
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  C04  C08
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C03  C07  H8
CONECT      C09    3 C06  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H9
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 O11
END   
HET    81P             20
HETNAM     81P 4-(methylamino)benzoic acid
FORMUL      81P    C8 H9 N1 O2

RESIDUE   81R     21
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD1  SD2  H7
CONECT      CD1    4 CG   SE   H8   H9
CONECT      SE     2 CD1  H10
CONECT      SD2    2 CG   H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD1
CONECT      H9     1 CD1
CONECT      H10    1 SE
CONECT      H11    1 SD2
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    81R             21
HETNAM     81R (4R)-4,5-disulfanyl-L-norvaline
FORMUL      81R    C5 H11 N1 O2 S2

RESIDUE   81S     21
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD1  SD2  H7
CONECT      CD1    4 CG   SE   H8   H9
CONECT      SE     2 CD1  H10
CONECT      SD2    2 CG   H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD1
CONECT      H9     1 CD1
CONECT      H10    1 SE
CONECT      H11    1 SD2
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    81S             21
HETNAM     81S (4S)-4,5-disulfanyl-L-norvaline
FORMUL      81S    C5 H11 N1 O2 S2

RESIDUE   81T     34
CONECT      C10    4 C13  C11  C12  N08
CONECT      C13    4 C10  C04  H1   H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  N03  O14
CONECT      C04    4 C13  C05  N03  H6
CONECT      C05    4 C04  C06  C07  N08
CONECT      C06    4 C05  H7   H8   H9
CONECT      C07    4 C05  H10  H11  H12
CONECT      C11    4 C10  H13  H14  H15
CONECT      C12    4 C10  H16  H17  H18
CONECT      N03    3 C02  C04  H19
CONECT      N08    3 C10  C05  O09
CONECT      O09    2 N08  H20
CONECT      O14    1 C02
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 N03
CONECT      H20    1 O09
END   
HET    81T             34
HETNAM     81T ~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin
HETNAM   2 81T -3-yl]ethanamide
FORMUL      81T    C10 H20 N2 O2

RESIDUE   81U     25
CONECT      OAB    2 CAL  H1
CONECT      CAL    3 OAB  CAH  CAK
CONECT      CAH    3 CAL  CAP  H2
CONECT      CAP    3 CAH  NAJ  CAO
CONECT      NAJ    2 CAP  CAN
CONECT      CAN    3 NAJ  CAF  CAM
CONECT      CAF    3 CAN  CAD  H3
CONECT      CAD    3 CAF  CAC  H4
CONECT      CAC    3 CAD  CAE  H5
CONECT      CAE    3 CAC  CAM  H6
CONECT      CAM    3 CAN  CAE  NAI
CONECT      NAI    2 CAM  CAO
CONECT      CAO    3 CAP  NAI  CAG
CONECT      CAG    3 CAO  CAK  H7
CONECT      CAK    3 CAL  CAG  NAA
CONECT      NAA    3 CAK  H8   H9
CONECT      H1     1 OAB
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 NAA
CONECT      H9     1 NAA
END   
HET    81U             25
HETNAM     81U 3-azanylphenazin-2-ol
FORMUL      81U    C12 H9 N3 O1

RESIDUE   81V     62
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    4 C12  N16  H3   H4
CONECT      C17    4 N16  C18  H5   H6
CONECT      C20    4 C21  O19  H7   H8
CONECT      C21    4 C20  N16  H9   H10
CONECT      C22    3 C06  C23  H11
CONECT      C26    3 C25  O27  N28
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N24
CONECT      C03    3 C02  C04  C23
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C22  C05  C07
CONECT      C07    2 C06  C08
CONECT      C08    2 C07  C09
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C09  H15
CONECT      N16    3 C15  C17  C21
CONECT      C18    4 C17  O19  H17  H18
CONECT      O19    2 C20  C18
CONECT      C23    3 C22  C03  H19
CONECT      N24    3 C02  C25  H20
CONECT      C25    4 C26  N24  C30  H21
CONECT      O27    1 C26
CONECT      N28    3 C26  O29  H22
CONECT      O29    2 N28  H23
CONECT      C30    4 C25  O31  C32  C35
CONECT      O31    2 C30  H24
CONECT      C32    4 C30  F33  F34  H25
CONECT      C35    4 C30  H26  H27  H28
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 N24
CONECT      H21    1 C25
CONECT      H22    1 N28
CONECT      H23    1 O29
CONECT      H24    1 O31
CONECT      H25    1 C32
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H28    1 C35
END   
HET    81V             62
HETNAM     81V N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-me
HETNAM   2 81V thyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phe
HETNAM   3 81V nyl}ethynyl)benzamide
FORMUL      81V    C25 H27 F2 N3 O5

RESIDUE   81X     22
CONECT      N3     3 C2   N4   H3
CONECT      C5     3 C6   C8   N4
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C5   C13  C9
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C8   C12  C2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C2     3 N3   C13  O1
CONECT      C9     3 C8   C10  H9
CONECT      N4     2 N3   C5
CONECT      N7     3 C6   H73  H72
CONECT      O1     1 C2
CONECT      H3     1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H73    1 N7
CONECT      H72    1 N7
END   
HET    81X             22
HETNAM     81X 4-(aminomethyl)phthalazin-1(2H)-one
FORMUL      81X    C9 H9 N3 O1

RESIDUE   81Y     47
CONECT      C9     4 C7   H9   H10  H8
CONECT      C7     4 C9   C8   O    H4
CONECT      C8     4 C7   H6   H7   H5
CONECT      O      2 C7   C5
CONECT      C5     3 O    C4   C6
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   N1   C1
CONECT      N1     3 C2   N    H
CONECT      N      2 N1   C
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C2   C6   C
CONECT      C      3 N    C1   C10
CONECT      C10    3 C    C14  C11
CONECT      C14    3 C10  C13  H13
CONECT      C13    3 C14  N2   N3
CONECT      N2     2 C13  C12
CONECT      C12    3 N2   C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      N3     3 C13  C18  C15
CONECT      C18    4 N3   C17  H20  H21
CONECT      C17    4 C18  O1   H18  H19
CONECT      O1     2 C17  C16
CONECT      C16    4 O1   C15  H17  H16
CONECT      C15    4 N3   C16  H15  H14
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H8     1 C9
CONECT      H4     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H5     1 C8
CONECT      H2     1 C4
CONECT      H1     1 C3
CONECT      H      1 N1
CONECT      H3     1 C6
CONECT      H13    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H17    1 C16
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C15
END   
HET    81Y             47
HETSYN     81Y MLi-2
HETNAM     81Y 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]
HETNAM   2 81Y -1H-indazole
FORMUL      81Y    C19 H22 N4 O2

RESIDUE   820     57
CONECT      C1     3 C2   O25  O26
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C6   H2
CONECT      C12    4 C8   N27  H3   H4
CONECT      C13    3 C14  N27  O28
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C14  C18  H8
CONECT      C2     4 C1   C3   C5   H9
CONECT      C20    4 C17  F30  F31  F32
CONECT      C21    4 C22  O33  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    4 C22  H14  H15  H16
CONECT      C3     4 C2   C4   H17  H18
CONECT      C4     4 C3   H19  H20  H21
CONECT      C5     4 C2   C6   H22  H23
CONECT      C6     3 C11  C5   C7
CONECT      C7     3 C6   C8   H24
CONECT      C8     3 C12  C7   C9
CONECT      C9     3 C10  C8   O33
CONECT      F30    1 C20
CONECT      F31    1 C20
CONECT      F32    1 C20
CONECT      N27    3 C12  C13  H25
CONECT      O25    1 C1
CONECT      O26    2 C1   H26
CONECT      O28    1 C13
CONECT      O33    2 C21  C9
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C7
CONECT      H25    1 N27
CONECT      H26    1 O26
END   
HET    820             57
HETNAM     820 (2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbo
HETNAM   2 820 nylamino]methyl]phenyl]methyl]butanoic acid
FORMUL      820    C23 H26 F3 N1 O4

RESIDUE   821     75
CONECT      C1     3 C2   C56  H1
CONECT      C2     3 C1   N3   C10
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O9
CONECT      C5     4 C4   H51  H52  H53
CONECT      O9     1 C4
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C14  H12
CONECT      C14    4 N12  C15  C25  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      C22    4 C19  N26 H221 H222
CONECT      C25    3 C14  N26  O29
CONECT      N26    3 C22  C25  C30
CONECT      O29    1 C25
CONECT      C30    4 N26  C31 H301 H302
CONECT      C31    3 C30  C34  C38
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  C43
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      C43    3 C36  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C56    3 C1   C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  C65
CONECT      C60    3 C59  C61  C71
CONECT      C61    3 C56  C60  H61
CONECT      C65    4 C59  C66 H651 H652
CONECT      C66    3 C65  O69  O70
CONECT      O69    2 C66  H69
CONECT      O70    1 C66
CONECT      C71    3 C60  O72  H71
CONECT      O72    1 C71
CONECT      H1     1 C1
CONECT      H3     1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H69    1 O69
CONECT      H71    1 C71
END   
HET    821             75
HETSYN     821 RU82129
HETNAM     821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHY
HETNAM   2 821 L)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPH
HETNAM   3 821 ENYL]ACET IC ACID
FORMUL      821    C33 H33 N3 O6

RESIDUE   822     77
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C4   F12  F13  P14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      P14    4 C11  O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    2 P14  H16
CONECT      O17    2 P14  H17
CONECT      C18    4 C1   C19 H181 H182
CONECT      C19    4 C18  C22  N25  H19
CONECT      C22    3 C19  N23  O24
CONECT      N23    3 C22  C32  H23
CONECT      O24    1 C22
CONECT      N25    3 C19  C26  H25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C32    4 N23  C33  C49  H32
CONECT      C33    3 C32  N34  O37
CONECT      N34    3 C33  C38  C42
CONECT      O37    1 C33
CONECT      C38    4 N34  C39 H381 H382
CONECT      C39    4 C38  C46 H391 H392
CONECT      C42    4 N34  C43 H421 H422
CONECT      C43    3 C42  C58  C62
CONECT      C46    4 C39  C49 H461 H462
CONECT      C49    4 C32  C46 H491 H492
CONECT      C58    3 C43  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  C67
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C43  C61  H62
CONECT      C67    3 C60  C68  C72
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C67  C71  H72
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H16    1 O16
xxCONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H23    1 N23
CONECT      H25    1 N25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H32    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT      H72    1 C72
END   
HET    822             77
HETSYN     822 RU82209
HETNAM     822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 822 YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE
FORMUL      822    C31 H34 F2 N3 O6 P1

RESIDUE   823     37
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H2   H3
CONECT      CA     4 C    N    CB   H5
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   OD2  ND
CONECT      OD2    1 CG
CONECT      ND     3 CG   CE   CE2
CONECT      O      1 C
CONECT      CE     4 ND   CZ   H8   H9
CONECT      CE2    4 ND   CZ2  H10  H11
CONECT      CZ2    4 CE2  CH2  H12  H13
CONECT      CH2    4 CZ2  ST2  H14  H15
CONECT      ST2    2 CH2  H16
CONECT      CZ     4 CE   CH   H17  H18
CONECT      CH     4 CZ   ST   H19  H20
CONECT      ST     2 CH   H21
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CE
CONECT      H9     1 CE
CONECT      H10    1 CE2
CONECT      H11    1 CE2
CONECT      H12    1 CZ2
CONECT      H13    1 CZ2
CONECT      H14    1 CH2
CONECT      H15    1 CH2
CONECT      H16    1 ST2
CONECT      H17    1 CZ
CONECT      H18    1 CZ
CONECT      H19    1 CH
CONECT      H20    1 CH
CONECT      H21    1 ST
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    823             37
HETNAM     823 N,N-bis(3-sulfanylpropyl)-L-asparagine
FORMUL      823    C10 H20 N2 O3 S2

RESIDUE   824     37
CONECT      O3     2 C19  HO3
CONECT      C19    3 O3   C20  C17
CONECT      C20    3 C19  C18  H20
CONECT      C18    3 C20  C16  H18
CONECT      C16    3 C18  C15  N2
CONECT      C15    3 C16  C17  C13
CONECT      C17    3 C19  C15  H17
CONECT      C13    3 C15  C14  C4
CONECT      C14    3 C13  N2   C1
CONECT      N2     3 C16  C14  HN2
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C5   C6   HN1
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C14  C2   H1
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      HO3    1 O3
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    824             37
HETSYN     824 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
HETNAM     824 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DI
HETNAM   2 824 ONE
FORMUL      824    C20 H12 N2 O3

RESIDUE   825     48
CONECT      O57    1 C56
CONECT      C56    3 O57  C55  C20
CONECT      C55    3 C56  C62  C58
CONECT      C62    3 C55  C61  H62
CONECT      C61    3 C62  C60  H61
CONECT      C60    3 C61  C59  H60
CONECT      C59    3 C60  C58  H59
CONECT      C58    3 C55  C59  H58
CONECT      C20    4 C56  C4   C44  H20
CONECT      C4     3 C20  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C44    4 C20  C36  H44 H44A
CONECT      C36    3 C44  C37  C35
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  BR1  C39
CONECT      BR1    1 C38
CONECT      C39    3 C38  C40  C45
CONECT      C40    3 C39  C35  H40
CONECT      C35    3 C36  C40  H35
CONECT      C45    4 C39  F46  F47  P48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      P48    4 C45  O49  O50  O51
CONECT      O49    2 P48 HO49
CONECT      O50    1 P48
CONECT      O51    2 P48 HO51
CONECT      H62    1 C62
CONECT      H61    1 C61
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H58    1 C58
CONECT      H20    1 C20
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H35    1 C35
xxCONECT     HO49    1 O49
xxCONECT     HO51    1 O51
END   
HET    825             48
HETNAM     825 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difl
HETNAM   2 825 uoro)methyl]phosphonic acid
FORMUL      825    C22 H18 Br1 F2 O4 P1

RESIDUE   826     52
CONECT      O01    2 C02  HO1
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  HC4
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  HC6
CONECT      C07    3 C02  C06  HC7
CONECT      C08    3 C05  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  N16
CONECT      C15    4 N10  C14 H151 H152
CONECT      N16    3 C14  C17  C23
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N16  C24 H231 H232
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O28  C29
CONECT      O28    2 C27  H28
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      HO1    1 O01
CONECT      HC3    1 C03
CONECT      HC4    1 C04
CONECT      HC6    1 C06
CONECT      HC7    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 O28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    826             52
HETNAM     826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHEN
HETNAM   2 826 YL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
FORMUL      826    C25 H22 N2 O3

RESIDUE   827     71
CONECT      C13    4 C22  O14  O12  H1
CONECT      C15    4 C18  C16  O14  H2
CONECT      C20    4 C22  C18  O21  H3
CONECT      C22    4 C13  C20  N23  H4
CONECT      C24    4 C11  C26  N25  H5
CONECT      C02    4 C04  C31  C01  O03
CONECT      C04    4 C02  O05  H6   H7
CONECT      C06    4 O07  C29  O05  H8
CONECT      C11    4 C24  C09  O12  H9
CONECT      O17    2 C16  H10
CONECT      C18    4 C15  C20  O19  H11
CONECT      C27    4 C26  C08  N28  H12
CONECT      C09    4 C11  C08  O10  H13
CONECT      C31    4 C02  C29  N32  H14
CONECT      C01    4 C02  H15  H16  H17
CONECT      C16    4 C15  O17  H18  H19
CONECT      O14    2 C13  C15
CONECT      O12    2 C13  C11
CONECT      C26    4 C24  C27  H20  H21
CONECT      C08    4 C27  C09  O07  H22
CONECT      O10    2 C09  H23
CONECT      O07    2 C06  C08
CONECT      C29    4 C06  C31  O30  H24
CONECT      O05    2 C04  C06
CONECT      O03    2 C02  H25
CONECT      N32    3 C31  C33  H26
CONECT      C33    4 N32  H28  H29  H30
CONECT      O30    2 C29  H31
CONECT      N28    3 C27  H32  H33
CONECT      N25    3 C24  H35  H36
CONECT      N23    3 C22  H38  H39
CONECT      O21    2 C20  H41
CONECT      O19    2 C18  H42
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C11
CONECT      H10    1 O17
CONECT      H11    1 C18
CONECT      H12    1 C27
CONECT      H13    1 C09
CONECT      H14    1 C31
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C08
CONECT      H23    1 O10
CONECT      H24    1 C29
CONECT      H25    1 O03
CONECT      H26    1 N32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 O30
CONECT      H32    1 N28
CONECT      H33    1 N28
CONECT      H35    1 N25
CONECT      H36    1 N25
CONECT      H38    1 N23
CONECT      H39    1 N23
CONECT      H41    1 O21
CONECT      H42    1 O19
END   
HET    827             71
HETNAM     827 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(
HETNAM   2 827 methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycycl
HETNAM   3 827 ohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
FORMUL      827    C19 H38 N4 O10

RESIDUE   828     55
CONECT      C02    3 C16  N03  O01
CONECT      C04    4 C05  N03  H1   H2
CONECT      C05    2 C04  C06
CONECT      C06    2 C05  C07
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  N09  H3
CONECT      C10    4 N09  H4   H5   H6
CONECT      C12    3 C07  N11  H7
CONECT      C13    3 N03  N14  H8
CONECT      C15    3 C16  N14  N25
CONECT      C16    3 C02  C15  C17
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  S20  H10
CONECT      C24    3 C17  N25  H11
CONECT      C26    4 C27  N25  H12  H13
CONECT      C27    3 C26  N28  O36
CONECT      C29    3 C30  C34  N28
CONECT      C30    3 C29  C31  H14
CONECT      C31    3 C30  N32  H15
CONECT      C33    3 C34  N32  H16
CONECT      C34    3 C29  C33 CL35
CONECT      N03    3 C02  C04  C13
CONECT      N09    3 C08  C10  N11
CONECT      N11    2 C12  N09
CONECT      N14    2 C13  C15
CONECT      N22    3 S20  H17  H18
CONECT      N25    3 C15  C24  C26
CONECT      N28    3 C27  C29  H19
CONECT      N32    2 C31  C33
CONECT      O01    1 C02
CONECT      O21    1 S20
CONECT      O23    1 S20
CONECT      O36    1 C27
CONECT      S20    4 C19  N22  O21  O23
CONECT     CL35    1 C34
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C08
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C33
CONECT      H17    1 N22
CONECT      H18    1 N22
CONECT      H19    1 N28
END   
HET    828             55
HETNAM     828 N-(3-chloropyridin-4-yl)-2-{3-[3-(1-methyl-1H-pyrazol-4
HETNAM   2 828 -yl)prop-2-yn-1-yl]-4-oxo-5-[(E)-2-sulfamoylethenyl]-3,
HETNAM   3 828 4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
FORMUL      828    C22 H19 Cl N8 O4 S

RESIDUE   829     42
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C07    3 C13  O15  N5'
CONECT      C08    3 C09  C13  H08
CONECT      C09    3 C08  N10  H09
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C07  C08  C12
CONECT      O15    1 C07
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C07  C5' HN5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H1'    1 C1'
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    829             42
HETNAM     829 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
FORMUL      829    C15 H17 N5 O5

RESIDUE   82A     48
CONECT      C11    3 C10  N12  H11
CONECT      C14    3 C19  C10  N15
CONECT      N16    3 C18  N15 HN16
CONECT      C18    3 N16  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C26 CL25
CONECT      C26    3 C20  C24  H26
CONECT      C27    3 C3   C28  C34
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  F31  C32
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     4 C27  C2   N5   H3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   N12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C14  C9
CONECT      N12    3 C11  C8  HN12
CONECT      N15    2 C14  N16
CONECT     CL25    1 C24
CONECT      C28    3 C27  C29  H28
CONECT      F31    1 C30
CONECT      C32    3 C30 CL33  C34
CONECT     CL33    1 C32
CONECT      C34    3 C27  C32  H34
CONECT      H11    1 C11
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H28    1 C28
CONECT      H34    1 C34
END   
HET    82A             48
HETNAM     82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4
HETNAM   2 82A -(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXA
HETNAM   3 82A MIDE
FORMUL      82A    C22 H17 Cl2 F1 N4 O2

RESIDUE   82B     66
CONECT      O22    1 C20
CONECT      C20    3 O22  N21  N8
CONECT      N21    3 C20  C24  H21
CONECT      C24    4 N21  C25  C23  H24
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C23    4 C24  N31 H231 H232
CONECT      N31    3 C23  C36  C33
CONECT      C36    4 N31  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 N31  C34 H331 H332
CONECT      N8     3 C20  C4   C7
CONECT      C4     4 N8   C19  C18  C5
CONECT      C19    4 C4   C18 H191 H192
CONECT      C18    4 C4   C19 H181 H182
CONECT      C7     4 N8   C6  H71C H72C
CONECT      C6     3 C7   C5   C3
CONECT      C5     3 C4   C6   N1
CONECT      N1     2 C5   N2
CONECT      C3     3 C6   N2   N9
CONECT      N2     3 N1   C3   H2
CONECT      N9     3 C3   C10  H9
CONECT      C10    3 N9   O12  C11
CONECT      O12    1 C10
CONECT      C11    3 C10  N16  C13
CONECT      N16    3 C11  C32  C15
CONECT      C32    4 N16 H321 H322 H323
CONECT      C15    3 N16  C14  H15
CONECT      C14    3 C15  BR   C13
CONECT      BR     1 C14
CONECT      C13    3 C11  C14  H13
CONECT      H21    1 N21
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H2     1 N2
CONECT      H9     1 N9
CONECT      H13    1 C13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H15    1 C15
END   
HET    82B             66
HETNAM     82B 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N
HETNAM   2 82B -[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro
HETNAM   3 82B -5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'
HETNAM   4 82B -carboxamide
FORMUL      82B    C26 H30 Br1 N7 O2

RESIDUE   82D     52
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   H4
CONECT      C10    3 C4   C9   C11
CONECT      C13    4 C11  N14  H5   H6
CONECT      C15    4 C16  N14  H7   H8
CONECT      C17    3 C19  C16  BR
CONECT      C20    3 C21  C19  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C16  F23
CONECT      C24    4 C25  N14  H11  H12
CONECT      C28    4 N27  H13  H14  H15
CONECT      C19    3 C17  C20  H16
CONECT      C9     3 C10  N2   H17
CONECT      C16    3 C15  C17  C22
CONECT      C3     3 C4   C8   N2
CONECT      C11    4 C10  C13  C25  H18
CONECT      C25    4 C24  C11  N27  H19
CONECT      C1     4 N2   H20  H21  H22
CONECT      C29    4 N27  H23  H24  H25
CONECT      N2     3 C9   C3   C1
CONECT      N14    3 C13  C15  C24
CONECT      N27    3 C28  C25  C29
CONECT      F23    1 C22
CONECT      BR     1 C17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C19
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C25
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    82D             52
HETNAM     82D (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl
HETNAM   2 82D -4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
FORMUL      82D    C22 H25 Br1 F1 N3

RESIDUE   82E     34
CONECT      N1     3 S2  H1N1 H2N1
CONECT      S2     4 N1   O5   O6   C7
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      C7     3 S2   C8   S11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   S11  C12
CONECT      S11    2 C7   C10
CONECT      C12    3 C10  N13  C16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  N15
CONECT      N15    3 N14  C16  C17
CONECT      C16    3 C12  N15  H16
CONECT      C17    3 N15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C20  C24
CONECT      C24    4 O23 H124 H224 H324
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT     H324    1 C24
END   
HET    82E             34
HETNAM     82E 5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-s
HETNAM   2 82E ulfonamide
FORMUL      82E    C13 H12 N4 O3 S2

RESIDUE   82F     73
CONECT      C4     3 N1   C3   H1
CONECT      C5     3 N1   N2   C1
CONECT      C6     3 C7   N2   C11
CONECT      N1     2 C4   C5
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      N2     3 C5   C6   C12
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  C
CONECT      C12    3 N2   N3   O1
CONECT      N3     3 C12  C13  H6
CONECT      C13    4 N3   C14  H7   H8
CONECT      C14    4 C13  N4   H9   H10
CONECT      C15    4 N4   C16  H11  H12
CONECT      N4     3 C14  C15  C19
CONECT      N      3 C    C1   H14
CONECT      C      3 C11  N    O
CONECT      O      1 C
CONECT      C1     3 C5   N    C2
CONECT      C16    4 C15  C17  H15  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    4 C17  C19  H19  H20
CONECT      C19    4 N4   C18  C20  H21
CONECT      C2     3 C1   C3   H22
CONECT      C20    4 C19  N5   H23  H24
CONECT      C21    4 C22  N5   H25  H26
CONECT      C22    4 C21  C23  H27  H28
CONECT      C23    4 C22  H29  H30  H31
CONECT      C24    4 C25  N5   H32  H33
CONECT      C25    4 C24  C26  H34  H35
CONECT      C26    4 C25  H36  H37  H38
CONECT      C3     3 C4   C2   H39
CONECT      N5     3 C20  C21  C24
CONECT      O1     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N3
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H14    1 N
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C2
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C3
END   
HET    82F             73
HETNAM     82F N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethy
HETNAM   2 82F l]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-
HETNAM   3 82F 11-carboxamide
FORMUL      82F    C27 H38 N6 O2

RESIDUE   82G     56
CONECT      C4     3 C1   C9   H1
CONECT      C5     3 C10  C3   H2
CONECT      C6     3 C13  C2   H3
CONECT      C7     3 C3   C14  H4
CONECT      C8     3 C11  N25  H5
CONECT      C10    3 C5   C15  C12
CONECT      C13    3 C6   C9   N25
CONECT      C15    4 C10  C16  H6   H7
CONECT      C17    4 C19  N26  H8   H9
CONECT      C20    4 C12  C16  N26  H10
CONECT      C21    4 C18  C19  N27  H11
CONECT      C22    4 N25  H12  H13  H14
CONECT      C24    4 N27  H15  H16  H17
CONECT      C1     3 C4   C2   H18
CONECT      C2     3 C6   C1   H19
CONECT      C3     3 C5   C7   H20
CONECT      C9     3 C4   C13  C11
CONECT      C11    3 C8   C9   C19
CONECT      C12    3 C10  C20  C14
CONECT      C14    3 C7   C12  F28
CONECT      C16    4 C15  C20  H21  H22
CONECT      C18    4 C21  N26  H23  H24
CONECT      C19    4 C17  C21  C11  H25
CONECT      C23    4 N27  H26  H27  H28
CONECT      N25    3 C8   C13  C22
CONECT      N26    3 C17  C20  C18
CONECT      N27    3 C21  C24  C23
CONECT      F28    1 C14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
END   
HET    82G             56
HETNAM     82G (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N
HETNAM   2 82G -dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
FORMUL      82G    C24 H28 F1 N3

RESIDUE   82H     76
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C13  H2
CONECT      C3     3 C14  C6   H3
CONECT      C7     3 C19  C4   H4
CONECT      C8     3 C12  C19  H5
CONECT      C9     3 C13  C16  H6
CONECT      C10    3 C14  C18  H7
CONECT      C11    3 C12  N33  H8
CONECT      C12    3 C8   C11  C15
CONECT      C13    3 C2   C9   C20
CONECT      C14    3 C3   C10  C30
CONECT      C15    3 C12  C4   N34
CONECT      C16    3 C9   C5   N34
CONECT      C19    3 C7   C8   O42
CONECT      C20    3 C13  N35  O37
CONECT      C21    3 C32  N36  O38
CONECT      C22    4 C27  C23  H9   H10
CONECT      C24    4 C25  O39  H11  H12
CONECT      C27    4 C22  C26  N35  H13
CONECT      C30    4 C14  C31  O42  H14
CONECT      C31    4 C30  C28  N36  H15
CONECT      C32    4 C21  C29  F43  F44
CONECT      C4     3 C7   C15  H16
CONECT      C5     3 C1   C16  H17
CONECT      C6     3 C3   C17  H18
CONECT      C17    3 C6   C18  O39
CONECT      C18    3 C10  C17  O40
CONECT      C23    4 C22  O41  H19  H20
CONECT      C25    4 C24  O40  H21  H22
CONECT      C26    4 C27  O41  H23  H24
CONECT      C28    4 C31  H25  H26  H27
CONECT      C29    4 C32  H28  H29  H30
CONECT      N33    2 C11  N34
CONECT      N34    3 C15  C16  N33
CONECT      N35    3 C20  C27  H31
CONECT      N36    3 C21  C31  H32
CONECT      O37    1 C20
CONECT      O38    1 C21
CONECT      O39    2 C24  C17
CONECT      O40    2 C18  C25
CONECT      O41    2 C23  C26
CONECT      O42    2 C19  C30
CONECT      F43    1 C32
CONECT      F44    1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N35
CONECT      H32    1 N36
END   
HET    82H             76
HETSYN     82H 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dih
HETSYN   2 82H ydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)
HETSYN   3 82H -oxolan-3-yl]benzamide; 3-[5-[(1R,2S)-2-[2,2-bis(fluora
HETSYN   4 82H nyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl
HETSYN   5 82H )propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
HETNAM     82H Velsecorat
FORMUL      82H    C32 H32 F2 N4 O6

RESIDUE   82I     19
CONECT      C01    4 N05  H1   H2   H3
CONECT      N05    3 C01  C07  H9
CONECT      C07    3 N05  C08  C18
CONECT      C08    3 C07  N10  H4
CONECT      N10    2 C08  N11
CONECT      N11    3 N10  C12  C16
CONECT      C12    4 N11  H5   H6   H7
CONECT      C16    3 N11  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C07  C16  CL1
CONECT      CL1    1 C18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H9     1 N05
END   
HET    82I             19
HETNAM     82I 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one
FORMUL      82I    C6 H8 Cl1 N3 O1

RESIDUE   82J     78
CONECT      C13    3 C12  C14  C30
CONECT      C18    3 C17  C19  C23
CONECT      C17    4 C18  N16  H53  H52
CONECT      C19    3 C18  C20  S36
CONECT      C20    3 C19  C21  H54
CONECT      C21    3 C20  C22  H55
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C18  C22  H56
CONECT      C11    3 C12  C10  H50
CONECT      C12    3 C13  C11  C25
CONECT      C34    4 C30  H66  H67  H68
CONECT      C1     3 C2   C6   H43
CONECT      C2     3 C1   C3   C31
CONECT      C3     3 C2   C4   H44
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H45
CONECT      C6     3 C1   C5   H46
CONECT      N7     3 C4   C8   H47
CONECT      C8     4 N7   C9   C42  H48
CONECT      C9     3 C8   O15  N16
CONECT      C10    3 C11  C42  H49
CONECT      C14    3 C13  C42  H51
CONECT      O15    1 C9
CONECT      N16    3 C17  C9   C35
CONECT      N24    3 C22  C26  H57
CONECT      C25    4 C12  C29  H58  H59
CONECT      C26    3 N24  O27  O28
CONECT      O27    2 C26  C29
CONECT      O28    1 C26
CONECT      C29    4 C25  O27  H61  H60
CONECT      C30    4 C13  C34  H63  H62
CONECT      C31    3 C2   N32  O33
CONECT      N32    3 C31  H64  H65
CONECT      O33    1 C31
CONECT      C35    4 N16  H70  H69  H71
CONECT      S36    4 C19  O37  C38  O41
CONECT      O37    1 S36
CONECT      C38    4 S36  C39  C40  H72
CONECT      C39    4 C38  H73  H75  H74
CONECT      C40    4 C38  H77  H78  H76
CONECT      O41    1 S36
CONECT      C42    3 C8   C10  C14
CONECT      H53    1 C17
CONECT      H52    1 C17
CONECT      H54    1 C20
CONECT      H55    1 C21
CONECT      H56    1 C23
CONECT      H50    1 C11
CONECT      H66    1 C34
CONECT      H67    1 C34
CONECT      H68    1 C34
CONECT      H43    1 C1
CONECT      H44    1 C3
CONECT      H45    1 C5
CONECT      H46    1 C6
CONECT      H47    1 N7
CONECT      H48    1 C8
CONECT      H49    1 C10
CONECT      H51    1 C14
CONECT      H57    1 N24
CONECT      H58    1 C25
CONECT      H59    1 C25
CONECT      H61    1 C29
CONECT      H60    1 C29
CONECT      H63    1 C30
CONECT      H62    1 C30
CONECT      H64    1 N32
CONECT      H65    1 N32
CONECT      H70    1 C35
CONECT      H69    1 C35
CONECT      H71    1 C35
CONECT      H72    1 C38
CONECT      H73    1 C39
CONECT      H75    1 C39
CONECT      H74    1 C39
CONECT      H77    1 C40
CONECT      H78    1 C40
CONECT      H76    1 C40
END   
HET    82J             78
HETNAM     82J 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)s
HETNAM   2 82J ulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henic
HETNAM   3 82J osa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
FORMUL      82J    C31 H36 N4 O6 S1

RESIDUE   82K     66
CONECT      C1     3 C2   O25  O26
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C6   H2
CONECT      C12    4 C8   N27  H3   H4
CONECT      C13    3 C14  N27  O28
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C14  C18  H8
CONECT      C2     4 C1   C3   C5   H9
CONECT      C20    4 C17  F30  F31  F32
CONECT      C21    4 C22  O33  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C23    4 C22  C24  H14  H15
CONECT      C24    4 C23  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  H20  H21  H22
CONECT      C3     4 C2   C4   H23  H24
CONECT      C4     4 C3   H25  H26  H27
CONECT      C5     4 C2   C6   H28  H29
CONECT      C6     3 C11  C5   C7
CONECT      C7     3 C6   C8   H30
CONECT      C8     3 C12  C7   C9
CONECT      C9     3 C10  C8   O33
CONECT      F30    1 C20
CONECT      F31    1 C20
CONECT      F32    1 C20
CONECT      N27    3 C12  C13  H31
CONECT      O25    1 C1
CONECT      O26    2 C1   H32
CONECT      O28    1 C13
CONECT      O33    2 C21  C9
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C7
CONECT      H31    1 N27
CONECT      H32    1 O26
END   
HET    82K             66
HETNAM     82K (2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbon
HETNAM   2 82K ylamino]methyl]phenyl]methyl]butanoic acid
FORMUL      82K    C26 H32 F3 N1 O4

RESIDUE   82L     75
CONECT      C36    3 C35  C37  F40
CONECT      C35    3 C36  C34  H1
CONECT      C33    3 C34  C32  C38
CONECT      C37    3 C36  C38  H2
CONECT      C34    3 C35  C33  H3
CONECT      C32    4 C33  O31  H4   H5
CONECT      N3     3 C4   C7   C2
CONECT      C4     3 N3   N5   H6
CONECT      C7     3 N3   C6   C8
CONECT      C6     3 C7   N5   H7
CONECT      C13    3 C12  C14  H8
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C8     4 C7   N9   H13  H14
CONECT      N5     2 C4   C6
CONECT      C18    4 C17  N19  H15  H16
CONECT      C26    3 C25  C27  H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C10    3 C11  C15  N9
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  C41
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C10  C14  N16
CONECT      C17    3 C18  N16  N9
CONECT      C2     4 N3   C1   H23  H24
CONECT      C22    4 C21  C23  C25  H25
CONECT      C23    4 C22  C24  H26  H27
CONECT      C24    4 C23  N19  H28  H29
CONECT      C25    3 C26  C22  N30
CONECT      C27    3 C26  C28  H30
CONECT      C28    3 C27  C29  H31
CONECT      C29    3 C28  N30  O31
CONECT      C38    3 C33  C37  F39
CONECT      C41    3 C12  O42  O43
CONECT      F39    1 C38
CONECT      F40    1 C36
CONECT      N16    2 C15  C17
CONECT      N19    3 C20  C18  C24
CONECT      N30    2 C25  C29
CONECT      N9     3 C8   C10  C17
CONECT      O31    2 C32  C29
CONECT      O42    2 C41  H33
CONECT      O43    1 C41
CONECT      H1     1 C35
CONECT      H2     1 C37
CONECT      H3     1 C34
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C13
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C26
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C11
CONECT      H22    1 C14
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H33    1 O42
END   
HET    82L             75
HETNAM     82L 2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}pipe
HETNAM   2 82L ridin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]
HETNAM   3 82L -1H-benzimidazole-6-carboxylic acid
FORMUL      82L    C32 H32 F2 N6 O3

RESIDUE   82M     45
CONECT      C10    4 C09  N11 H101 H102
CONECT      N12    3 C13  C09 H121
CONECT      C13    3 N12  C15  O14
CONECT      C15    3 C13  C16  N19
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C26  C18
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  F27
CONECT      C26    3 C20  C25 H261
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    3 C01  C03  N08
CONECT      C03    3 C02  C04  S06
CONECT      C04    4 C03  O05 H042 H041
CONECT      C07    3 C09  N08  S06
CONECT      C09    4 C10  N12  C07 H091
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C20  N19
CONECT      C23    3 C22  C25 CL24
CONECT      C25    3 C26  C23 H251
CONECT      F27    1 C22
CONECT      N08    2 C02  C07
CONECT      N11    3 C10 H111 H112
CONECT      N19    3 C15  C18 H191
CONECT      O05    2 C04 H051
CONECT      O14    1 C13
CONECT      S06    2 C03  C07
CONECT     CL24    1 C23
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H251    1 C25
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H191    1 N19
CONECT     H051    1 O05
END   
HET    82M             45
HETNAM     82M N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiaz
HETNAM   2 82M ol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2
HETNAM   3 82M -carboxamide
FORMUL      82M    C18 H18 Cl1 F1 N4 O2 S1

RESIDUE   82N     10
CONECT      C      2 N    NI
CONECT      N      1 C
CONECT      NI     4 C    S1   FE3  S4
CONECT      S1     3 NI   FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     2 FE1  FE4
CONECT      S4     3 NI   FE1  FE3
END   
HET    82N             10
HETNAM     82N NICKEL IRON CLSUTER WITH CYANIDE BOUND
FORMUL      82N    C1 Fe3 N1 Ni1 S4 3+

RESIDUE   82O     74
CONECT      C3     3 N1   N2   C22
CONECT      C5     3 N1   C12  N4
CONECT      C6     4 N1   C7   C8   H1
CONECT      N1     3 C3   C5   C6
CONECT      N2     2 C3   N4
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C6   C7   H4   H5
CONECT      C9     3 C21  O11  N10
CONECT      C12    4 C5   C31  C29  H6
CONECT      C13    3 C14  N10  C18
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N24
CONECT      C28    4 C26  H9   H10  H11
CONECT      N24    3 C26  C25  C23
CONECT      C25    4 N24  C21  H12  H13
CONECT      C21    4 C9   C25  C22  H14
CONECT      O11    1 C9
CONECT      N10    3 C9   C13  H15
CONECT      C18    3 C13  C19  C17
CONECT      C19    4 C18  H16  H17  H18
CONECT      C17    3 C18  C16  H19
CONECT      C16    3 C15  C17  C20
CONECT      C20    4 C16  H20  H21  H22
CONECT      C23    4 N24  C22  H23  H24
CONECT      C22    4 C3   C21  C23  H25
CONECT      N4     2 C5   N2
CONECT      C31    4 C12  C30  H26  H27
CONECT      C30    4 C31  C29  C32  H28
CONECT      C29    4 C12  C30  H29  H30
CONECT      C32    4 C30  C33  H31  H32
CONECT      C33    4 C32  C35  C34  H33
CONECT      C35    4 C33  H34  H35  H36
CONECT      C34    4 C33  H37  H38  H39
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C21
CONECT      H15    1 N10
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C22
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C30
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C34
END   
HET    82O             74
HETNAM     82O (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobuty
HETNAM   2 82O l]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoy
HETNAM   3 82O l-pyrrolidine-3-carboxamide
FORMUL      82O    C28 H39 N5 O2

RESIDUE   82Q     49
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  C21  H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  C2
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C12    4 C13  N2   C1   H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      N1     3 C1   C2   H11
CONECT      N2     3 C12  C21  C22
CONECT      C3     3 C4   C2   H12
CONECT      C1     3 C12  N1   O1
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C2     3 C11  N1   C3
CONECT      C20    3 C15  C19  H17
CONECT      C21    4 C14  N2   H18  H19
CONECT      C22    3 N2   C23  O2
CONECT      C23    4 C22  H20  H21  H22
CONECT      O1     1 C1
CONECT      O2     1 C22
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
END   
HET    82Q             49
HETNAM     82Q (2~{R},4~{R})-1-ethanoyl-~{N}-naphthalen-1-yl-4-phenyl-
HETNAM   2 82Q pyrrolidine-2-carboxamide
FORMUL      82Q    C23 H22 N2 O2

RESIDUE   82R     75
CONECT      C5     4 C6   C7   C13  C20
CONECT      C6     4 C5   C8   C12  H1
CONECT      O1     2 C10  C18
CONECT      C7     4 C5   C10  C15  H2
CONECT      C8     4 C6   C9   C17  H3
CONECT      C9     4 C8   C11  C14  H4
CONECT      C10    4 O1   C7   C12  H5
CONECT      C11    4 C9   C21  C23  C16
CONECT      C12    4 C6   C10  H6   H7
CONECT      C13    4 C5   C14  O2   H8
CONECT      C14    4 C9   C13  H9   H10
CONECT      C15    4 C7   C24  C18  H11
CONECT      O2     2 C13  H12
CONECT      O4     2 C27  H13
CONECT      C27    4 O4   C25  C22  H14
CONECT      C25    4 C27  C21  H15  H16
CONECT      C21    4 C11  C25  H17  H18
CONECT      C23    4 C11  H19  H20  H21
CONECT      C20    4 C5   H22  H23  H24
CONECT      C22    4 C27  C16  H25  H26
CONECT      C16    4 C11  C22  C19  H27
CONECT      C19    4 C16  C17  H28  H29
CONECT      C17    4 C8   C19  H30  H31
CONECT      C24    4 C15  H32  H33  H34
CONECT      C18    4 O1   C15  C26  O3
CONECT      C26    4 C18  C28  H35  H36
CONECT      C28    4 C26  C30  H37  H38
CONECT      C30    4 C28  C31  C29  H39
CONECT      C31    4 C30  H40  H41  H42
CONECT      C29    4 C30  O3   H43  H44
CONECT      O3     2 C18  C29
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 O2
CONECT      H13    1 O4
CONECT      H14    1 C27
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C16
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C31
CONECT      H43    1 C29
CONECT      H44    1 C29
END   
HET    82R             75
HETSYN     82R rockogenin
HETNAM     82R (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,1
HETNAM   2 82R 3-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,
HETNAM   3 82R 8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
FORMUL      82R    C27 H44 O4

RESIDUE   82S     28
CONECT      C2     4 C3   BR1  C1   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C1   H7   H8
CONECT      C7     4 C4   C8   C9   C1
CONECT      C8     4 C7   H9   H10  H11
CONECT      C9     4 C7   H12  H13  H14
CONECT      C10    4 C1   H15  H16  H17
CONECT      BR1    1 C2
CONECT      C1     4 C2   C6   C7   C10
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
END   
HET    82S             28
HETNAM     82S (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
FORMUL      82S    C10 H17 Br1

RESIDUE   82T     80
CONECT      C10    4 C9   C11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C21    4 C22  O20  H9   H10
CONECT      C22    4 C21  C23  O32  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     4 C2   C4   H17  H18
CONECT      C4     4 C3   C5   H19  H20
CONECT      C5     4 C4   C6   H21  H22
CONECT      C6     4 C5   C7   H23  H24
CONECT      C7     4 C6   C8   H25  H26
CONECT      C8     4 C7   C9   H27  H28
CONECT      C9     4 C10  C8   H29  H30
CONECT      C11    4 C10  C12  H31  H32
CONECT      C12    4 C13  C11  H33  H34
CONECT      C14    4 C13  C15  H35  H36
CONECT      C16    4 C15  C17  H37  H38
CONECT      C18    3 C17  O19  O20
CONECT      C23    4 C22  O24  H39  H40
CONECT      C29    4 C30  O28  H41  H42
CONECT      C30    4 C29  N31  H43  H44
CONECT      N31    3 C30  H45  H46
CONECT      O19    1 C18
CONECT      O20    2 C21  C18
CONECT      O24    2 C23  P25
CONECT      O26    1 P25
CONECT      O27    2 P25  H48
CONECT      O28    2 C29  P25
CONECT      O32    2 C22  H49
CONECT      P25    4 O24  O26  O27  O28
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H37    1 C16
CONECT      H38    1 C16
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C30
CONECT      H44    1 C30
CONECT      H45    1 N31
CONECT      H46    1 N31
xxCONECT      H48    1 O27
CONECT      H49    1 O32
END   
HET    82T             80
HETNAM     82T [(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxida
HETNAM   2 82T nyl-propyl] octadecanoate
FORMUL      82T    C23 H48 N1 O7 P1

RESIDUE   82U     45
CONECT      C6     4 N    CZ2  H1   H2
CONECT      C8     4 CZ2  CZ3  H3   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 CG   O4   O5
CONECT      N      3 C6   CA   H7
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    C1
CONECT      O      2 C    C11
CONECT      CB     3 CA   CG   H8
CONECT      CG     3 C17  CB   CD2
CONECT      CD2    3 CG   C1   H9
CONECT      NE1    3 S1   H10  H11
CONECT      CZ2    4 C6   C8   H12  H13
CONECT      CZ3    4 C8   H14  H15  H16
CONECT      C1     3 C    CD2  S1
CONECT      C11    3 O    C12  C16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C15  H18
CONECT      C16    3 C15  C11  H19
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O4     1 C17
CONECT      O5     2 C17  H20
CONECT      S1     4 NE1  C1   O1   O2
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 N
CONECT      H8     1 CB
CONECT      H9     1 CD2
CONECT      H10    1 NE1
CONECT      H11    1 NE1
CONECT      H12    1 CZ2
CONECT      H13    1 CZ2
CONECT      H14    1 CZ3
CONECT      H15    1 CZ3
CONECT      H16    1 CZ3
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 O5
END   
HET    82U             45
HETNAM     82U 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
FORMUL      82U    C17 H20 N2 O5 S1

RESIDUE   82V     43
CONECT      C10    4 N05  C09  H1   H2
CONECT      C13    3 C02  C12  S14
CONECT      C15    3 S14  C16  H3
CONECT      C17    3 C26  C16  C18
CONECT      C20    3 C19  O21  C25
CONECT      C22    4 O21  C23  H4   H5
CONECT      C26    3 C17  C25  H6
CONECT      O01    1 C02
CONECT      C02    3 C13  O01  C03
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  N05  O11
CONECT      N05    3 C10  C04  C06
CONECT      C06    4 N05  C07  H11  H12
CONECT      C07    4 C06  O08  H13  H14
CONECT      O08    2 C07  C09
CONECT      C09    4 C10  O08  H15  H16
CONECT      O11    2 C04  C12
CONECT      C12    3 C13  O11  C16
CONECT      S14    2 C13  C15
CONECT      C16    3 C15  C17  C12
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      O21    2 C20  C22
CONECT      C23    4 C22  O24  H19  H20
CONECT      O24    2 C23  C25
CONECT      C25    3 C20  C26  O24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C03
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
END   
HET    82V             43
HETNAM     82V 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)
HETNAM   2 82V -7H-thieno[3,2-b]pyran-7-one
FORMUL      82V    C19 H17 N1 O5 S1

RESIDUE   82W     74
CONECT      O2     2 C2   C20
CONECT      O3     2 C13  C8
CONECT      C21    4 C10  H1   H2   H3
CONECT      C10    4 C21  C11  C9   H4
CONECT      C11    4 C10  O5   C12  H5
CONECT      O5     2 C11  H6
CONECT      C12    4 C11  C7   C13  H7
CONECT      C7     4 C12  C6   C8   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     4 C5   C3   C13  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 O2   C3   C1   H14
CONECT      C20    4 O2   H15  H16  H17
CONECT      C1     3 C2   O1   O6
CONECT      O1     1 C1
CONECT      O6     2 C1   C17
CONECT      C17    4 O6   C18  C16  H18
CONECT      C18    4 C17  C19  O7   H19
CONECT      C19    4 C18  H20  H21  H22
CONECT      O7     2 C18  H23
CONECT      C16    4 C17  C23  C15  H24
CONECT      C23    4 C16  H25  H26  H27
CONECT      C15    3 C16  C14  H28
CONECT      C14    3 C15  C22  C13
CONECT      C22    4 C14  H29  H30  H31
CONECT      C13    4 O3   C12  C4   C14
CONECT      C8     4 O3   C7   C9   H32
CONECT      C9     4 C10  C8   O4   H33
CONECT      O4     2 C9   C1'
CONECT      C1'    3 O4   O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3'  N1'
CONECT      C3'    3 C2'  C4'  H34
CONECT      C4'    3 C3'  C5'  H35
CONECT      C5'    3 C4'  N1'  H36
CONECT      N1'    3 C2'  C5'  H37
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 O5
CONECT      H7     1 C12
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 O7
CONECT      H24    1 C16
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C15
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C8
CONECT      H33    1 C9
CONECT      H34    1 C3'
CONECT      H35    1 C4'
CONECT      H36    1 C5'
CONECT      H37    1 N1'
END   
HET    82W             74
HETNAM     82W [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{
HETNAM   2 82W S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6
HETNAM   3 82W -oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene
HETNAM   4 82W -2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,
HETNAM   5 82W 18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate
FORMUL      82W    C28 H37 N O8

RESIDUE   82X     57
CONECT      C11    3 C12  C7  CL17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C7  CL16
CONECT      C19    3 C20  C22  O18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C24  H21
CONECT      C22    3 C19  C23  H22
CONECT      C23    3 C22  C24  S27
CONECT      C24    3 C21  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  S27  C28
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  C31  H30
CONECT      C1     4 C2   O18  H1   H1A
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   N4   C7
CONECT      N4     2 C3   O5
CONECT      O5     2 N4   C6
CONECT      C6     3 C2   O5   C8
CONECT      C7     3 C11  C15  C3
CONECT      C8     4 C6   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT     CL16    1 C15
CONECT     CL17    1 C11
CONECT      O18    2 C19  C1
CONECT      S27    2 C23  C26
CONECT      C28    3 C26  C29  C33
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C32  O35  O36
CONECT      O35    2 C34 HO35
CONECT      O36    1 C34
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     HO35    1 O35
END   
HET    82X             57
HETNAM     82X 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol
HETNAM   2 82X -4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
FORMUL      82X    C28 H21 Cl2 N1 O4 S1

RESIDUE   82Y     42
CONECT      C10    3 C05  C09  H1
CONECT      C15    3 C11  C14  O16
CONECT      C17    3 O16  C18  N21
CONECT      C22    4 N21  C23  H3   H4
CONECT      C26    4 N21  C25  H5   H6
CONECT      O01    2 N02  H7
CONECT      N02    3 O01  C03  H8
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C10  C03  C06
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C10  C08  H11
CONECT      C11    3 C15  C08  C12
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 C12  C14
CONECT      C14    3 C15  S13  C19
CONECT      O16    2 C15  C17
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  O20
CONECT      O20    1 C19
CONECT      N21    3 C17  C22  C26
CONECT      C23    4 C22  O24  H16  H17
CONECT      O24    2 C23  C25
CONECT      C25    4 C26  O24  H18  H19
CONECT      H1     1 C10
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 O01
CONECT      H8     1 N02
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    82Y             42
HETNAM     82Y N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]p
HETNAM   2 82Y yran-3-yl]benzamide
FORMUL      82Y    C18 H16 N2 O5 S1

RESIDUE   82Z     72
CONECT      C11    3 C09  C31  N12
CONECT      C13    3 C14  N12  O30
CONECT      C14    4 C13  C15  H1   H2
CONECT      C15    4 C14  C17  O16  H3
CONECT      C20    4 C21  C22  C19  H4
CONECT      C21    4 C20  H5   H6   H7
CONECT      C22    4 C20  C27  O23  H8
CONECT      C24    3 N25  O23  O26
CONECT      C32    3 C02  C33  H9
CONECT      C35    4 C28  C34  O36  H11
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    3 C32  C01  C03
CONECT      C03    4 C02  C04  H16  H17
CONECT      C04    3 C03  C05  C31
CONECT      C05    3 C04  C06  H18
CONECT      C06    3 C05  C09  O07
CONECT      C08    4 O07  H19  H20  H21
CONECT      C09    3 C11  C06  CL1
CONECT      C17    3 C15  C18  C19
CONECT      C18    4 C17  H22  H23  H24
CONECT      C19    3 C20  C17  H25
CONECT      C27    4 C22  C28  H26  H27
CONECT      C28    3 C35  C27  O29
CONECT      C31    3 C11  C04  H28
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C35  C33  H31
CONECT      C37    4 O36  H33  H34  H35
CONECT      N12    3 C11  C13  H36
CONECT      N25    3 C24  H37  H38
CONECT      O07    2 C06  C08
CONECT      O16    2 C15  H39
CONECT      O23    2 C22  C24
CONECT      O26    1 C24
CONECT      O29    1 C28
CONECT      O30    1 C13
CONECT      O36    2 C35  C37
CONECT      CL1    1 C09
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C32
CONECT      H11    1 C35
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C05
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C31
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H33    1 C37
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 N12
CONECT      H37    1 N25
CONECT      H38    1 N25
CONECT      H39    1 O16
END   
HET    82Z             72
HETNAM     82Z [(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy
HETNAM   2 82Z -6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-
HETNAM   3 82Z azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen
HETNAM   4 82Z -9-yl] carbamate
FORMUL      82Z    C27 H35 Cl N2 O7

RESIDUE   830     44
CONECT      CAJ    3 CAF  CAV  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAV  HAK
CONECT      CAV    3 CAJ  CAK  OAS
CONECT      OAS    2 CAV  CAW
CONECT      CAW    3 OAS  CAM  CAL
CONECT      CAM    3 CAW  CAU  HAM
CONECT      CAL    3 CAW  CAH  HAL
CONECT      CAH    3 CAL  CAI  HAH
CONECT      CAI    3 CAH  CAU  HAI
CONECT      CAU    3 CAM  CAI  CAP
CONECT      CAP    4 CAU  CAN  HAP HAPA
CONECT      CAN    4 CAP  CAO  HAN HANA
CONECT      CAO    4 CAN  NAR  HAO HAOA
CONECT      NAR    3 CAO  CAT HNAR
CONECT      CAT    3 NAR  OAA  CAQ
CONECT      OAA    1 CAT
CONECT      CAQ    4 CAT  PAX  HAQ HAQA
CONECT      PAX    4 CAQ  OAC  OAD  OAB
CONECT      OAC    2 PAX KOAC
CONECT      OAD    2 PAX KOAD
CONECT      OAB    1 PAX
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAR    1 NAR
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     KOAC    1 OAC
CONECT     KOAD    1 OAD
END   
HET    830             44
HETNAM     830 dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}
HETNAM   2 830 ethyl)phosphonate
FORMUL      830    C17 H18 K2 N1 O5 P1

RESIDUE   831     62
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      F1     1 C29
CONECT      N1     3 C1   C2   C3
CONECT      O1     1 C22
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      F2     1 C29
CONECT      N2     2 N3   C11
CONECT      C3     4 N1   C4   H3   H3A
CONECT      F3     1 C29
CONECT      N3     3 N2   C12  C15
CONECT      C4     3 C3   C5   C9
CONECT      N4     2 C12  C13
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C20  C22  HN5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  C12
CONECT      C11    3 N2   C10  H11
CONECT      C12    3 N3   N4   C10
CONECT      C13    3 N4   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N5   C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 O1   N5   C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 F1   F2   F3   C27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
END   
HET    831             62
HETNAM     831 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a
HETNAM   2 831 ]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
FORMUL      831    C29 H24 F3 N5 O1

RESIDUE   833     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   C11  N14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  N15
CONECT      N13    3 C12  N14  C16
CONECT      N14    2 C10  N13
CONECT      N15    3 C12 HN15 HN1A
CONECT      C16    4 N13  H16 H16A H16B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    833             27
HETNAM     833 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
FORMUL      833    C11 H11 N3 O2

RESIDUE   834     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N9   N12
CONECT      CL8    1 C5
CONECT      N9     2 C7   C10
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C10  N12  C17
CONECT      N12    3 C7   C11  N18
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C17    4 C11  C24  C28  H17
CONECT      N18    3 N12  C19 HN18
CONECT      C19    3 N18  O34  C35
CONECT      C24    4 C17  H24 H24A H24B
CONECT      C28    4 C17  H28 H28A H28B
CONECT      O34    1 C19
CONECT      C35    3 C19  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  O47
CONECT      C39    3 C38  C40  O50
CONECT      C40    3 C35  C39  C41
CONECT      C41    4 C40  H41 H41A H41B
CONECT      O47    2 C38  C48
CONECT      C48    4 O47  C49  H48 H48A
CONECT      C49    4 C48  O50  H49 H49A
CONECT      O50    2 C39  C49
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
END   
HET    834             54
HETSYN     834 N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-
HETSYN   2 834 1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxa
HETSYN   3 834 mide
HETNAM     834 N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imi
HETNAM   2 834 dazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-car
HETNAM   3 834 boxamide
FORMUL      834    C23 H24 Cl1 N3 O3

RESIDUE   835     35
CONECT      O2     1 C3
CONECT      C3     3 O2   N1   C2
CONECT      N1     3 C3   C4   H1
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   C1   H2   H3
CONECT      C1     4 C5   C2   H4   H5
CONECT      C2     4 C3   C1   N2   H6
CONECT      N2     3 C2   C9   C6
CONECT      C9     3 N2   O3   C8
CONECT      O3     1 C9
CONECT      C8     3 C9   C13  C7
CONECT      C13    3 C8   N4   C12
CONECT      N4     3 C13  H7   H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C7   H11
CONECT      C7     3 C8   C10  N3
CONECT      N3     2 C7   C6
CONECT      C6     3 N2   N3   C14
CONECT      C14    4 C6   H12  H13  H14
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 N4
CONECT      H8     1 N4
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
END   
HET    835             35
HETSYN     835 (3S)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidin
HETSYN   2 835 e-2,6-dione
HETNAM     835 (3S)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-
HETNAM   2 835 yl)piperidine-2,6-dione
FORMUL      835    C14 H14 N4 O3

RESIDUE   836     63
CONECT      N1     3 C1   O2   O3
CONECT      N3     2 C22  N4
CONECT      C4     4 F2   C3   F3   F4
CONECT      C5     3 C6   C8   C3
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C1   H2
CONECT      C8     3 C5   N01  O1
CONECT      C10    4 N01  C11  C14  H3
CONECT      C13    4 C14  N2   H4   H5
CONECT      C15    3 C16  N2   N4
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C16  H7
CONECT      C22    3 N3   C17  C23
CONECT      C24    3 C23  C25  H8
CONECT      C26    4 N6   H9   H10  H11
CONECT      N01    3 C8   C10  C9
CONECT      C1     3 N1   C7   C2
CONECT      O1     1 C8
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  N2   H14  H15
CONECT      C14    4 C10  C13  H16  H17
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O2     1 N1
CONECT      C2     3 C1   C3   H20
CONECT      F2     1 C4
CONECT      N2     3 C13  C15  C12
CONECT      C23    3 C22  C24  N6
CONECT      C25    3 C24  N5   H21
CONECT      O3     1 N1
CONECT      C3     3 C4   C5   C2
CONECT      F3     1 C4
CONECT      F4     1 C4
CONECT      N4     2 N3   C15
CONECT      N5     2 C25  N6
CONECT      N6     3 C26  C23  N5
CONECT      C9     4 N01  H22  H23  H24
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C2
CONECT      H21    1 C25
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
END   
HET    836             63
HETNAM     836 N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]
HETNAM   2 836 piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
FORMUL      836    C26 H24 F3 N7 O3

RESIDUE   837     46
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  S14  H2
CONECT      C15    3 C20  S14  C16
CONECT      C20    3 C15  C19  O21
CONECT      C24    4 C23  O25  H3   H4
CONECT      C26    4 O25  C27  H5   H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    4 C01  O03  H10  H11
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C11
CONECT      C07    3 C06  C08  H12
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C10  C08  C12
CONECT      C11    3 C10  C06  H14
CONECT      C12    3 C13  C09  C16
CONECT      S14    2 C13  C15
CONECT      C16    3 C15  C12  O17
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  C19  N22
CONECT      C19    3 C20  C18  H15
CONECT      O21    1 C20
CONECT      N22    3 C18  C23  C27
CONECT      C23    4 C24  N22  H16  H17
CONECT      O25    2 C24  C26
CONECT      C27    4 C26  N22  H18  H19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C11
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C27
END   
HET    837             46
HETNAM     837 ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran
HETNAM   2 837 -3-yl]benzoate
FORMUL      837    C20 H19 N1 O5 S1

RESIDUE   838     84
CONECT      N1     3 N2   C7   C9
CONECT      N2     3 N1   C8   H1
CONECT      C5     4 C6   C8   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 N1   C6   H8   H9
CONECT      C8     4 N2   C5   C29  H10
CONECT      C23    3 C24  O44  N4
CONECT      C24    4 C23  C25  C26  H23
CONECT      C25    4 C24  H24  H25  H26
CONECT      C26    4 C24  C27  O46  H27
CONECT      C27    4 C26  C28  H28  H29
CONECT      C28    4 C27  C38  H30  H31
CONECT      C29    3 C8   O45  O47
CONECT      C30    4 C31  C40  O47  H32
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H33
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C33  C38  H37
CONECT      C38    3 C28  C37  H38
CONECT      C39    4 O46  H39  H40  H41
CONECT      C40    4 C30  H42  H43  H44
CONECT      O44    1 C23
CONECT      O45    1 C29
CONECT      O46    2 C26  C39
CONECT      O47    2 C29  C30
CONECT      N4     3 C23  C19  H3
CONECT      C19    4 N4   C18  C20  H15
CONECT      C18    3 C19  O43  N3
CONECT      O43    1 C18
CONECT      C20    4 C19  C21  C22  H16
CONECT      C21    4 C20  H17  H18  H19
CONECT      C22    4 C20  H20  H21  H22
CONECT      N3     3 C18  C10  H2
CONECT      C10    4 N3   C9   C11  H11
CONECT      C9     3 N1   C10  O41
CONECT      O41    1 C9
CONECT      C11    4 C10  H12  H13  H14
CONECT      H1     1 N2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C30
CONECT      H33    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 C40
CONECT      H43    1 C40
CONECT      H44    1 C40
CONECT      H3     1 N4
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H2     1 N3
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
END   
HET    838             84
HETNAM     838 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,1
HETNAM   2 838 2,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),2
HETNAM   3 838 1,23,25-tetraene-4,10,13,16-tetrone
FORMUL      838    C30 H44 N4 O6

RESIDUE   839     46
CONECT      O5     1 C23
CONECT      C23    3 O5   O4   C21
CONECT      O4     2 C23  HO4
CONECT      C21    4 C23  C22 H211 H212
CONECT      C22    4 C21  N2  H221 H222
CONECT      N2     3 C22  C14  C16
CONECT      C14    3 N2   C13  C1
CONECT      C16    3 N2   C18  C15
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C19  H20
CONECT      C19    3 C20  O3   C17
CONECT      O3     2 C19  HO3
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C16  C17  C13
CONECT      C13    3 C14  C15  C4
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C5   C6   HN1
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C14  C2   H1
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HO3    1 O3
CONECT      H17    1 C17
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    839             46
HETNAM     839 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-
HETNAM   2 839 C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
FORMUL      839    C23 H16 N2 O5

RESIDUE   83A     54
CONECT      C1     3 C2   C4   C6
CONECT      N1     3 C2   C3   H1
CONECT      O1     1 C2
CONECT      C2     3 C1   N1   O1
CONECT      N2     2 C3   C4
CONECT      O2     1 C15
CONECT      C3     3 N1   N2   N3
CONECT      N3     3 C3   H2   H3
CONECT      O3     1 C17
CONECT      C4     3 C1   N2   N4
CONECT      N4     3 C4   C5   H4
CONECT      O4     2 C17  H5
CONECT      C5     3 N4   C6   C7
CONECT      N5     3 C8   C9   H6
CONECT      O5     2 C20  H7
CONECT      C6     3 C1   C5   H8
CONECT      N6     3 C15  C16  H9
CONECT      O6     1 C20
CONECT      C7     4 C5   C8   H10  H11
CONECT      C8     4 N5   C7   H12  H13
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C9   C13  H17
CONECT      C15    3 O2   N6   C12
CONECT      C16    4 N6   C17  C18  H18
CONECT      C17    3 O3   O4   C16
CONECT      C18    4 C16  C19  H19  H20
CONECT      C19    4 C18  C20  H21  H22
CONECT      C20    3 O5   O6   C19
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H5     1 O4
CONECT      H6     1 N5
CONECT      H7     1 O5
CONECT      H8     1 C6
CONECT      H9     1 N6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
END   
HET    83A             54
HETSYN     83A antifolate AGF183
HETNAM     83A N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]py
HETNAM   2 83A rimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic
HETNAM   3 83A  acid
FORMUL      83A    C20 H22 N6 O6

RESIDUE   83B     41
CONECT      C1     4 C2  H012 H011 H013
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4  H031
CONECT      C4     4 C3   C5  H041 H042
CONECT      C5     4 C4   C6  H052 H051
CONECT      C6     4 C5   C7   C11 H061
CONECT      C7     4 C6   C8  H071 H072
CONECT      C8     4 C7   O9  H081 H082
CONECT      C10    4 C2  H101 H103 H102
CONECT      C11    4 C6  H111 H112 H113
CONECT      O9     2 C8   P12
CONECT      O13    2 P12  P14
CONECT      O15    2 P14  H1
CONECT      O16    1 P12
CONECT      O17    1 P14
CONECT      O18    2 P12  H2
CONECT      O19    2 P14  H3
CONECT      P12    4 O9   O13  O16  O18
CONECT      P14    4 O13  O15  O17  O19
CONECT     H012    1 C1
CONECT     H011    1 C1
CONECT     H013    1 C1
CONECT     H031    1 C3
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H052    1 C5
CONECT     H051    1 C5
CONECT     H061    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H081    1 C8
CONECT     H082    1 C8
CONECT     H101    1 C10
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
xxCONECT      H1     1 O15
xxCONECT      H2     1 O18
xxCONECT      H3     1 O19
END   
HET    83B             41
HETNAM     83B [(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosph
HETNAM   2 83B ate
FORMUL      83B    C10 H22 O7 P2

RESIDUE   83D     29
CONECT      C13    3 C12  C    H1
CONECT      C6     3 C5   C7   H2
CONECT      C1     3 C2   C    H3
CONECT      C5     3 C6   C10  C4
CONECT      C8     3 C9   O1   C7
CONECT      C3     3 C4   C2   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C5   C9   H6
CONECT      C11    3 C12  C2   H7
CONECT      C12    3 C13  C11  O2
CONECT      F      1 C4
CONECT      C4     3 C5   C3   F
CONECT      O1     2 C8   H8
CONECT      C7     3 C6   C8   H9
CONECT      C2     3 C1   C3   C11
CONECT      O2     2 C12  H10
CONECT      C      3 C13  C1   O
CONECT      O      2 C    H11
CONECT      H1     1 C13
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 O1
CONECT      H9     1 C7
CONECT      H10    1 O2
CONECT      H11    1 O
END   
HET    83D             29
HETNAM     83D 5-[(Z)-2-fluoro-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-
HETNAM   2 83D diol
FORMUL      83D    C14 H11 F1 O3

RESIDUE   83E    127
CONECT      N4     3 C43  C48  C47
CONECT      C43    4 N4   C42  C44  H11
CONECT      C42    3 C43  O5   N3
CONECT      O5     1 C42
CONECT      C44    4 C43  C46  C45  H19
CONECT      C48    4 N4   H13  H14  H15
CONECT      C47    4 N4   H18  H16  H17
CONECT      C46    4 C44  H22  H20  H21
CONECT      C45    4 C44  H24  H25  H23
CONECT      N3     3 C42  C37  H26
CONECT      C37    4 N3   C36  C38  H27
CONECT      C36    3 C37  O4   N2
CONECT      O4     1 C36
CONECT      C38    4 C37  C39  H28  H29
CONECT      C39    4 C38  C41  C40  H30
CONECT      C41    4 C39  H31  H32  H33
CONECT      C40    4 C39  H34  H35  H36
CONECT      N2     3 C36  C31  H37
CONECT      C31    4 N2   C30  C32  H38
CONECT      C30    3 C31  O3   N1
CONECT      O3     1 C30
CONECT      C32    4 C31  C33  H39  H40
CONECT      C33    4 C32  C35  C34  H41
CONECT      C35    4 C33  H42  H43  H44
CONECT      C34    4 C33  H45  H46  H47
CONECT      C18    3 C19  O2   N
CONECT      C19    4 C18  C20  H9   H10
CONECT      N1     3 C30  C21  H48
CONECT      C21    4 N1   C22  C20  H49
CONECT      C22    4 C21  C23  H50  H51
CONECT      C23    4 C22  C24  H52  H53
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H54
CONECT      C28    3 C29  C27  H55
CONECT      C27    3 C28  C26  H56
CONECT      C26    3 C27  C25  H57
CONECT      C25    3 C24  C26  H58
CONECT      C20    4 C19  C21  H59  H60
CONECT      O2     1 C18
CONECT      C1     3 C2   C4   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N    O1
CONECT      C4     4 C1   N    C5   H2
CONECT      C6     3 C7   C11  C5
CONECT      C7     3 C6   C8   H3
CONECT      C9     3 C10  C8   C12
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C6   C10  H5
CONECT      C13    3 C14  C12  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      N      3 C18  C3   C4
CONECT      O1     1 C3
CONECT      O      2 C1   C
CONECT      C      4 O    H61  H62  H63
CONECT      C5     4 C4   C6   H64  H65
CONECT      C8     3 C7   C9   H66
CONECT      C12    3 C9   C13  C17
CONECT      C17    3 C12  C16  H67
CONECT      C16    3 C15  C17  H68
CONECT      H11    1 C43
CONECT      H19    1 C44
CONECT      H13    1 C48
CONECT      H14    1 C48
CONECT      H15    1 C48
CONECT      H18    1 C47
CONECT      H16    1 C47
CONECT      H17    1 C47
CONECT      H22    1 C46
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H24    1 C45
CONECT      H25    1 C45
CONECT      H23    1 C45
CONECT      H26    1 N3
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 N2
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C33
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 C35
CONECT      H45    1 C34
CONECT      H46    1 C34
CONECT      H47    1 C34
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H48    1 N1
CONECT      H49    1 C21
CONECT      H50    1 C22
CONECT      H51    1 C22
CONECT      H52    1 C23
CONECT      H53    1 C23
CONECT      H54    1 C29
CONECT      H55    1 C28
CONECT      H56    1 C27
CONECT      H57    1 C26
CONECT      H58    1 C25
CONECT      H59    1 C20
CONECT      H60    1 C20
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H61    1 C
CONECT      H62    1 C
CONECT      H63    1 C
CONECT      H64    1 C5
CONECT      H65    1 C5
CONECT      H66    1 C8
CONECT      H67    1 C17
CONECT      H68    1 C16
END   
HET    83E            127
HETNAM     83E N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'
HETNAM   2 83E -biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-
HETNAM   3 83E pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
FORMUL      83E    C49 H67 N5 O6

RESIDUE   83G     52
CONECT      C14    3 C12  N16  O15
CONECT      C11    3 C10  C12  C08
CONECT      C10    3 C11  N09  H1
CONECT      C12    3 C14  C11  O13
CONECT      C01    4 O02  H2   H3   H4
CONECT      C03    3 C04  C08  O02
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  N06  H6
CONECT      C07    3 C08  N06  N09
CONECT      C08    3 C11  C03  C07
CONECT      C17    4 C18  N16  H7   H8
CONECT      C18    4 C17  N19  H9   H10
CONECT      C20    4 C21  N19  H11  H12
CONECT      C21    4 C20  C22  N16  H13
CONECT      C22    4 C21  H14  H15  H16
CONECT      C23    3 C25  N19  O24
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C25  C29  H21
CONECT      N06    2 C05  C07
CONECT      N09    3 C10  C07  H22
CONECT      N16    3 C14  C17  C21
CONECT      N19    3 C18  C20  C23
CONECT      O02    2 C01  C03
CONECT      O13    1 C12
CONECT      O15    1 C14
CONECT      O24    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 N09
END   
HET    83G             52
HETNAM     83G 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(
HETNAM   2 83G 4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dion
HETNAM   3 83G e
FORMUL      83G    C22 H22 N4 O4

RESIDUE   83H     50
CONECT      C4     3 C5   C3   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C9   C47  H7   H7A
CONECT      C8     3 C9   C10  N7
CONECT      C9     3 C5   C7   C8
CONECT      C10    3 C8   C11  N13
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11  C47  H12 H12A
CONECT      C15    3 C11  C48  N14
CONECT      O24    1 C23
CONECT      C23    3 O24  N16  C17
CONECT      N16    3 C23  C27  C1
CONECT      C27    4 N16  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C17    4 C23  C26  C25  C2
CONECT      C26    4 C17  H26 H26A H26B
CONECT      C25    4 C17  H25 H25A H25B
CONECT      C2     3 C17  C3   C1
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   N16  C2
CONECT      N7     3 C4   C8   HN7
CONECT      C47    4 C7   C12  H47 H47A
CONECT      C48    4 C15  H48 H48A H48B
CONECT      N14    2 C15  N13
CONECT      N13    3 C10  N14 HN13
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT     HN13    1 N13
END   
HET    83H             50
HETSYN     83H 8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyr
HETSYN   2 83H azolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole
HETNAM     83H 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazo
HETNAM   2 83H lo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)
HETNAM   3 83H -one
FORMUL      83H    C21 H24 N4 O1

RESIDUE   83I     19
CONECT      C10    4 C08  CL1  H1   H2
CONECT      C05    4 C07  C08  H3   H4
CONECT      C06    4 C09  O02  H5   H6
CONECT      C07    3 C05  O02  O04
CONECT      C08    3 C10  C05  O03
CONECT      C09    4 C06  H7   H8   H9
CONECT      O02    2 C06  C07
CONECT      O03    1 C08
CONECT      O04    1 C07
CONECT      CL1    1 C10
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C09
END   
HET    83I             19
HETNAM     83I ethyl 4-chloranyl-3-oxidanylidene-butanoate
FORMUL      83I    C6 H9 Cl1 O3

RESIDUE   83J     58
CONECT      C10    4 C07  N05  H1   H2
CONECT      C13    3 C15  N05  O06
CONECT      C15    3 C13  C20  C21
CONECT      C17    3 C22  C16  C19
CONECT      C20    3 C15  C23  H3
CONECT      C21    3 C15  C24  H4
CONECT      C22    3 C17  C25  O11
CONECT      C24    3 C21  C26  H5
CONECT      C26    3 C24  C23  H6
CONECT      C01    4 C04  N02  H7   H8
CONECT      C04    4 C01  N05  H9   H10
CONECT      C07    4 C10  N02  H11  H12
CONECT      C12    3 C14  N02  O03
CONECT      C14    3 C12  C16  O09
CONECT      C16    3 C17  C14  C18
CONECT      C18    3 C16  N08  H13
CONECT      C19    3 C17  C29  N08
CONECT      C23    3 C20  C26  H14
CONECT      C25    3 C22  N28  H15
CONECT      C27    4 O11  H16  H17  H18
CONECT      C29    3 C19  N28  N30
CONECT      C31    3 N30  N32  H19
CONECT      C33    3 C35  N32  N34
CONECT      C35    4 C33  H20  H21  H22
CONECT      N02    3 C01  C07  C12
CONECT      N05    3 C10  C13  C04
CONECT      N08    3 C18  C19  H23
CONECT      N28    2 C25  C29
CONECT      N30    3 C29  C31  N34
CONECT      N32    2 C31  C33
CONECT      N34    2 C33  N30
CONECT      O03    1 C12
CONECT      O06    1 C13
CONECT      O09    1 C14
CONECT      O11    2 C22  C27
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C31
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 N08
END   
HET    83J             58
HETNAM     83J 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3
HETNAM   2 83J -methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin
HETNAM   3 83J -3-yl]ethane-1,2-dione
FORMUL      83J    C24 H23 N7 O4

RESIDUE   83K    121
CONECT      N5     3 C39  C44  C43
CONECT      C39    4 N5   C38  C40  H7
CONECT      C38    3 C39  O5   N4
CONECT      O5     1 C38
CONECT      C40    4 C39  C42  C41  H15
CONECT      C44    4 N5   H9   H10  H11
CONECT      C43    4 N5   H14  H12  H13
CONECT      C42    4 C40  H18  H16  H17
CONECT      C41    4 C40  H20  H21  H19
CONECT      N4     3 C38  C33  H22
CONECT      C33    4 N4   C32  C34  H23
CONECT      C32    3 C33  O4   N3
CONECT      O4     1 C32
CONECT      C34    4 C33  C35  H24  H25
CONECT      C35    4 C34  C37  C36  H26
CONECT      C37    4 C35  H27  H28  H29
CONECT      C36    4 C35  H30  H31  H32
CONECT      N3     3 C32  C27  H3
CONECT      C27    4 N3   C26  C28  H33
CONECT      C26    3 C27  O3   N2
CONECT      O3     1 C26
CONECT      C28    4 C27  C29  H34  H35
CONECT      C29    4 C28  C31  C30  H36
CONECT      C31    4 C29  H37  H38  H39
CONECT      C30    4 C29  H40  H41  H42
CONECT      N2     3 C26  C17  H43
CONECT      C17    4 N2   C18  C16  H44
CONECT      C18    4 C17  C19  H45  H46
CONECT      C19    4 C18  C20  H47  H48
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H49
CONECT      C24    3 C25  C23  H50
CONECT      C23    3 C24  C22  H51
CONECT      C22    3 C23  C21  H52
CONECT      C21    3 C20  C22  H53
CONECT      C16    4 C17  C15  H54  H55
CONECT      C15    4 C16  C14  H56  H57
CONECT      C14    3 C15  O2   N
CONECT      O2     1 C14
CONECT      N1     3 C8   C7   H1
CONECT      C2     3 C3   C1   H2
CONECT      C4     4 C5   N    C1   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     3 C5   C9   C7
CONECT      C8     3 N1   C9   C13
CONECT      N      3 C14  C4   C3
CONECT      C3     3 C2   N    O1
CONECT      O1     1 C3
CONECT      C1     3 C2   C4   O
CONECT      O      2 C1   C
CONECT      C      4 O    H58  H59  H60
CONECT      C9     3 C6   C8   C10
CONECT      C10    3 C9   C11  H61
CONECT      C11    3 C10  C12  H62
CONECT      C12    3 C11  C13  H63
CONECT      C13    3 C8   C12  H64
CONECT      C7     3 N1   C6   H65
CONECT      H7     1 C39
CONECT      H15    1 C40
CONECT      H9     1 C44
CONECT      H10    1 C44
CONECT      H11    1 C44
CONECT      H14    1 C43
CONECT      H12    1 C43
CONECT      H13    1 C43
CONECT      H18    1 C42
CONECT      H16    1 C42
CONECT      H17    1 C42
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H19    1 C41
CONECT      H22    1 N4
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H3     1 N3
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C31
CONECT      H40    1 C30
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H43    1 N2
CONECT      H44    1 C17
CONECT      H45    1 C18
CONECT      H46    1 C18
CONECT      H47    1 C19
CONECT      H48    1 C19
CONECT      H49    1 C25
CONECT      H50    1 C24
CONECT      H51    1 C23
CONECT      H52    1 C22
CONECT      H53    1 C21
CONECT      H54    1 C16
CONECT      H55    1 C16
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H58    1 C
CONECT      H59    1 C
CONECT      H60    1 C
CONECT      H61    1 C10
CONECT      H62    1 C11
CONECT      H63    1 C12
CONECT      H64    1 C13
CONECT      H65    1 C7
END   
HET    83K            121
HETNAM     83K N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-in
HETNAM   2 83K dol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-
HETNAM   3 83K 1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
FORMUL      83K    C45 H64 N6 O6

RESIDUE   83L     55
CONECT      C8     3 C7   C18  N2
CONECT      C7     3 C8   C6   H1
CONECT      C5     3 C6   N2   N6
CONECT      C4     3 C3   N6   N1
CONECT      C3     3 C4   C2   H2
CONECT      C6     3 C7   C5   H3
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   N1   C20
CONECT      C32    3 C31  C21  H5
CONECT      C31    3 C32  C30  H6
CONECT      C30    3 C31  C29  H7
CONECT      C29    3 C30  C28  H8
CONECT      C28    3 C29  C21  H9
CONECT      C21    3 C32  C28  C18
CONECT      C18    3 C8   C21  C12
CONECT      N2     3 C8   C5   FE
CONECT      N6     2 C5   C4
CONECT      N1     3 C4   C1   FE
CONECT      C12    3 C18  C11  N3
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H11
CONECT      N3     3 C12  C9   FE
CONECT      C9     3 C10  N3   N5
CONECT      N5     2 C9   C16
CONECT      C16    3 N5   C15  N4
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      N4     3 C16  C13  FE
CONECT      C13    3 C14  N4   C20
CONECT      C20    3 C1   C13  C22
CONECT      C22    3 C20  C27  C23
CONECT      C27    3 C22  C26  H14
CONECT      C26    3 C27  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C24    3 C25  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      FE     4 N2   N1   N3   N4
CONECT      H1     1 C7
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 C32
CONECT      H6     1 C31
CONECT      H7     1 C30
CONECT      H8     1 C29
CONECT      H9     1 C28
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C27
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C23
END   
HET    83L             55
HETNAM     83L 10,20-Diphenyl-5,15-diaza-porphyrin containing FE
FORMUL      83L    C30 H18 Fe1 N6

RESIDUE   83M    101
CONECT      C8     4 C9   C7   H1   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C16    3 C15  O17  O18
CONECT      C6     4 C5   C7   H5   H6
CONECT      C5     4 C6   C4   H7   H8
CONECT      N23    3 C14  C15  H9
CONECT      C1     4 C2   C14  H10  H11
CONECT      C2     4 C1   C3   H12  H13
CONECT      C3     4 C2   C4   H14  H15
CONECT      C4     4 C5   C3   H16  H17
CONECT      C7     4 C8   C6   H18  H19
CONECT      C13    4 C12  H20  H21  H22
CONECT      C12    4 C13  C11  H23  H24
CONECT      C11    4 C12  C10  H25  H26
CONECT      C10    4 C9   C11  H27  H28
CONECT      C14    3 N23  C1   O15
CONECT      C15    4 C16  N23  C19  H29
CONECT      C17    4 C18  C22  N24  H30
CONECT      C18    4 C17  C23  H31  H32
CONECT      C19    4 C15  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    3 C20  N24  O22
CONECT      C22    3 C17  N30  N31
CONECT      C23    3 C18  C24  C28
CONECT      C24    3 C23  C25  H37
CONECT      C25    3 C24  C26  H38
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C26  C28  H39
CONECT      C28    3 C23  C27  H40
CONECT      C29    3 C34  N32  O30
CONECT      C32    4 C33  N30  H41  H42
CONECT      C33    4 C32  C34  H43  H44
CONECT      C34    4 C29  C33  N31  H45
CONECT      C35    4 C36  N32  H46  H47
CONECT      C36    3 C35  N40  O39
CONECT      N24    3 C17  C21  H48
CONECT      N30    2 C22  C32
CONECT      N31    3 C22  C34  H49
CONECT      N32    3 C29  C35  H50
CONECT      N40    3 C36  H51  H52
CONECT      O15    1 C14
CONECT      O17    1 C16
CONECT      O18    2 C16  H53
CONECT      O22    1 C21
CONECT      O29    2 C26  H54
CONECT      O30    1 C29
CONECT      O39    1 C36
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N23
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C15
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C27
CONECT      H40    1 C28
CONECT      H41    1 C32
CONECT      H42    1 C32
CONECT      H43    1 C33
CONECT      H44    1 C33
CONECT      H45    1 C34
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 N24
CONECT      H49    1 N31
CONECT      H50    1 N32
CONECT      H51    1 N40
CONECT      H52    1 N40
CONECT      H53    1 O18
CONECT      H54    1 O29
END   
HET    83M            101
HETNAM     83M N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5
HETNAM   2 83M ,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-
HETNAM   3 83M N~2~-tetradecanoyl-L-glutamine
FORMUL      83M    C34 H54 N6 O7

RESIDUE   83O     19
CONECT      C1     3 N2   N11  H1
CONECT      C3     3 C4   N2   N10
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C5
CONECT      O8     2 C7   H2
CONECT      C5     4 C7   N6   C4   H3
CONECT      N6     3 C5   H4   H5
CONECT      C4     4 C3   C5   H7   H8
CONECT      N2     3 C1   C3   H9
CONECT      N11    2 C1   N10
CONECT      N10    2 C3   N11
CONECT      H1     1 C1
CONECT      H2     1 O8
CONECT      H3     1 C5
CONECT      H4     1 N6
CONECT      H5     1 N6
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N2
END   
HET    83O             19
HETNAM     83O (2S)-2-azanyl-3-(4H-1,2,4-triazol-3-yl)propanoic acid
FORMUL      83O    C5 H8 N4 O2

RESIDUE   83P     60
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 C5   N2   O4
CONECT      C5     4 C3   C7   N18  H4
CONECT      C7     4 C5   C8   H5   H6
CONECT      C8     3 C7   C16  C9
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C11  C13  H8
CONECT      C16    3 C8   C17  N15
CONECT      C17    4 C16  N18  H9   H10
CONECT      C19    3 O20  C21  N18
CONECT      O20    1 C19
CONECT      C21    3 C19  O22  C25
CONECT      C23    3 C24  O22  H11
CONECT      C24    3 C23  C25  H12
CONECT      C30    3 C31  C29  H13
CONECT      C31    3 C30  C36  N32
CONECT      C33    3 C34  N32  H14
CONECT      C34    3 C33  N35  H15
CONECT      C36    3 C31  C37  N35
CONECT      C37    3 C36  C28  H16
CONECT      N2     3 C1   C3   H17
CONECT      O4     1 C3
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C11  C9   H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C9   C13  N15
CONECT      N15    3 C16  C14  H20
CONECT      N18    3 C5   C17  C19
CONECT      O22    2 C21  C23
CONECT      C25    3 C21  C24  C26
CONECT      C26    4 C25  N27  H21  H22
CONECT      N27    3 C26  C28  H23
CONECT      C28    3 C37  N27  C29
CONECT      C29    3 C30  C28  H24
CONECT      N32    2 C31  C33
CONECT      N35    2 C34  C36
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C30
CONECT      H14    1 C33
CONECT      H15    1 C34
CONECT      H16    1 C37
CONECT      H17    1 N2
CONECT      H18    1 C10
CONECT      H19    1 C13
CONECT      H20    1 N15
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 N27
CONECT      H24    1 C29
END   
HET    83P             60
HETSYN     83P (3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}fura
HETSYN   2 83P n-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-ca
HETSYN   3 83P rboxamide
HETNAM     83P (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2
HETNAM   2 83P -carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-
HETNAM   3 83P carboxamide
FORMUL      83P    C27 H24 N6 O3

RESIDUE   83Q     46
CONECT      C10    4 C11  N9  H102 H101
CONECT      C13    4 C12  N14 H132 H131
CONECT      C15    4 C12 H153 H151 H152
CONECT      C17    4 C16  N9  H171 H172
CONECT      C21    3 C22  C3  H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C2   C23  CL2
CONECT      C2     3 C24  C3   CL1
CONECT      C3     3 C21  C2   S4
CONECT      C5     3 C19  N6   S4
CONECT      C7     3 C8   N6  H071
CONECT      C8     3 C7   N9   N18
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C13  C15  C11  C16
CONECT      C16    4 C17  C12 H161 H162
CONECT      C19    3 C5   N18  N20
CONECT      C23    3 C22  C24 H231
CONECT      N6     2 C5   C7
CONECT      N9     3 C10  C17  C8
CONECT      N14    3 C13  H1  H142
CONECT      N18    2 C8   C19
CONECT      N20    3 C19 H201 H202
CONECT      S4     2 C3   C5
CONECT      CL1    1 C2
CONECT      CL2    1 C24
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H153    1 C15
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H071    1 C7
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H231    1 C23
CONECT      H1     1 N14
CONECT     H142    1 N14
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    83Q             46
HETNAM     83Q 6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(
HETNAM   2 83Q chloranyl)phenyl]sulfanyl-pyrazin-2-amine
FORMUL      83Q    C17 H21 Cl2 N5 S1

RESIDUE   83R     21
CONECT      C6     3 C5   C7   H2
CONECT      C5     3 C6   C2   H1
CONECT      C4     3 S1   C9   C3
CONECT      S1     2 C4   C1
CONECT      C2     3 C5   C1   C3
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C1   H4
CONECT      C9     3 C4   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C3   H8
CONECT      C1     3 S1   C2   C8
CONECT      C3     3 C4   C2   C12
CONECT      H2     1 C6
CONECT      H1     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
END   
HET    83R             21
HETNAM     83R dibenzothiophene
FORMUL      83R    C12 H8 S1

RESIDUE   83S     42
CONECT      C23    4 N15  C22  H1   H2
CONECT      C17    3 C18  C16  C22
CONECT      C20    3 C19  C21  H3
CONECT      C11    3 C10  O12  H4
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C20  C18  H6
CONECT      C21    3 C20  C22  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C04  H11
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    3 C02  C05  C10
CONECT      C05    3 C04  C06  H15
CONECT      C06    3 C05  C07  C13
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H16
CONECT      C09    3 C07  C10  H17
CONECT      C10    3 C11  C04  C09
CONECT      O12    1 C11
CONECT      C13    3 C06  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C23  C13  C16
CONECT      C16    4 C17  N15  H18  H19
CONECT      C22    3 C23  C17  C21
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C20
CONECT      H4     1 C11
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C05
CONECT      H16    1 O08
CONECT      H17    1 C09
CONECT      H18    1 C16
CONECT      H19    1 C16
END   
HET    83S             42
HETNAM     83S 5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzald
HETNAM   2 83S ehyde
FORMUL      83S    C19 H19 N1 O3

RESIDUE   83T     61
CONECT      C01    4 N05 H011 H012 H013
CONECT      N05    3 C01  C07  H05
CONECT      C07    4 N05  C10 H071 H072
CONECT      C10    3 C07  C11  C18
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C10  C16  H18
CONECT      C20    3 C15  C21  C54
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  C25  H23
CONECT      C25    3 C23  N26  C53
CONECT      N26    3 C25  C27  C56
CONECT      C27    4 N26  C29  C33  H27
CONECT      C29    4 C27 H291 H292 H293
CONECT      C33    4 C27  C36 H331 H332
CONECT      C36    4 C33  N38  C53  H36
CONECT      N38    3 C36  C40  H38
CONECT      C40    3 N38  O41  O42
CONECT      O41    1 C40
CONECT      O42    2 C40  C43
CONECT      C43    4 O42  C45  C49  H43
CONECT      C45    4 C43 H451 H452 H453
CONECT      C49    4 C43 H491 H492 H493
CONECT      C53    3 C25  C36  C54
CONECT      C54    3 C20  C53  H54
CONECT      C56    3 N26  C57  O61
CONECT      C57    4 C56 H571 H572 H573
CONECT      O61    1 C56
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H05    1 N05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H54    1 C54
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 C36
CONECT      H38    1 N38
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
END   
HET    83T             61
HETNAM     83T propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methyl
HETNAM   2 83T aminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbam
HETNAM   3 83T ate
FORMUL      83T    C24 H31 N3 O3

RESIDUE   83U     22
CONECT      C4     3 S1   C2   C8
CONECT      C7     3 C3   C11  H3
CONECT      C1     3 C2   C3   C5
CONECT      O1     1 S1
CONECT      C10    3 C6   C12  H6
CONECT      S1     3 C4   O1   C3
CONECT      C2     3 C4   C1   C6
CONECT      C3     3 C7   C1   S1
CONECT      C5     3 C1   C9   H1
CONECT      C6     3 C10  C2   H2
CONECT      C8     3 C4   C12  H4
CONECT      C9     3 C5   C11  H5
CONECT      C11    3 C7   C9   H7
CONECT      C12    3 C10  C8   H8
CONECT      H3     1 C7
CONECT      H6     1 C10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
END   
HET    83U             22
HETNAM     83U dibenzothiophene 5-oxide
FORMUL      83U    C12 H8 O1 S1

RESIDUE   83V     32
CONECT      C18    3 C19  O    OXT
CONECT      C19    4 C18  C20  H9   H10
CONECT      N      3 C21  H    H2
CONECT      C21    4 N    C22  C20  H49
CONECT      C22    4 C21  C23  H50  H51
CONECT      C23    4 C22  C24  H52  H53
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H54
CONECT      C28    3 C29  C27  H55
CONECT      C27    3 C28  C26  H56
CONECT      C26    3 C27  C25  H57
CONECT      C25    3 C24  C26  H58
CONECT      C20    4 C19  C21  H59  H60
CONECT      O      1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H      1 N
CONECT      H49    1 C21
CONECT      H50    1 C22
CONECT      H51    1 C22
CONECT      H52    1 C23
CONECT      H53    1 C23
CONECT      H54    1 C29
CONECT      H55    1 C28
CONECT      H56    1 C27
CONECT      H57    1 C26
CONECT      H58    1 C25
CONECT      H59    1 C20
CONECT      H60    1 C20
CONECT      H2     1 N
CONECT      OXT    2 C18  HXT
CONECT      HXT    1 OXT
END   
HET    83V             32
HETNAM     83V (4S)-4-amino-6-phenylhexanoic acid
FORMUL      83V    C12 H17 N1 O2

RESIDUE   83X     20
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   O2
CONECT      O1     2 C2   H3
CONECT      O2     2 C6   H4
CONECT      O3     2 C4   H5
CONECT      O4     1 C7
CONECT      C7     3 C1   O4   C8
CONECT      C8     4 C7   H6   H7   H8
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 O1
CONECT      H4     1 O2
CONECT      H5     1 O3
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
END   
HET    83X             20
HETNAM     83X 1-[2,4,6-tris(oxidanyl)phenyl]ethanone
FORMUL      83X    C8 H8 O4

RESIDUE   83Y     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O1S    1 S
CONECT      O2     2 C2   HO2
CONECT      O2S    1 S
CONECT      O3     2 C3   S
CONECT      O3S    2 S    H8
CONECT      O5     2 C1   C5
CONECT      S      4 O1S  O2S  O3   O3S
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      H8     1 O3S
END   
HET    83Y             27
HETSYN     83Y 6-deoxy-3-O-sulfo-alpha-L-mannopyranose; L-rhamnose-3-s
HETSYN   2 83Y ulphate; 3-O-sulfo-alpha-L-rhamnose; 3-O-sulfo-L-rhamno
HETSYN   3 83Y se; 3-O-sulfo-rhamnose
HETNAM     83Y 3-O-sulfo-alpha-L-rhamnopyranose
FORMUL      83Y    C6 H12 O8 S1

RESIDUE   83Z     68
CONECT      C19    3 C17  C20  H1
CONECT      C22    4 C20  C24  O23  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  C29
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    3 C03  C05  C28
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C09  O07
CONECT      C08    4 O07  H9   H10  H11
CONECT      C09    3 C06  C11  CL1
CONECT      C11    3 C09  C28  N12
CONECT      C13    3 C14  N12  O27
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C17  O16  H14
CONECT      C17    3 C19  C15  C18
CONECT      C18    4 C17  H16  H17  H15
CONECT      C20    4 C19  C22  C21  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      C24    4 C22  C25  H22  H23
CONECT      C25    3 C24  C32  O26
CONECT      C28    3 C04  C11  H24
CONECT      C29    3 C02  C30  H25
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C30  C32  H28
CONECT      C32    4 C25  C31  O33  H30
CONECT      C34    4 O33  H31  H32  H33
CONECT      N12    3 C11  C13  H34
CONECT      O07    2 C06  C08
CONECT      O16    2 C15  H35
CONECT      O23    2 C22  H36
CONECT      O26    1 C25
CONECT      O27    1 C13
CONECT      O33    2 C32  C34
CONECT      CL1    1 C09
CONECT      H1     1 C19
CONECT      H2     1 C22
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C24
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 N12
CONECT      H35    1 O16
CONECT      H36    1 O23
CONECT      H15    1 C18
CONECT      H23    1 C24
END   
HET    83Z             68
HETNAM     83Z (5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12
HETNAM   2 83Z ,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azab
HETNAM   3 83Z icyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11
HETNAM   4 83Z -dione
FORMUL      83Z    C26 H34 Cl N O6

RESIDUE   840     58
CONECT      C1     3 C2   O20  N28
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C13  C14
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 C9   C11  C12  O16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C10  C11  C13  C15
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 C8   C15  O34  H14
CONECT      C15    4 C12  C14  O16  C17
CONECT      O16    2 C10  C15
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C4   H18 H18A H18B
CONECT      O19    1 C5
CONECT      O20    1 C1
CONECT      C21    3 C22  O32  O33
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  O31
CONECT      C24    3 C23  C25  N28
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C1   C24 HN28
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    2 C21 HO32
CONECT      O33    1 C21
CONECT      O34    2 C14 HO34
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN28    1 N28
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT     HO34    1 O34
END   
HET    840             58
HETSYN     840 2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydro
HETSYN   2 840 xy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy
HETSYN   3 840 -1a,3a-me thanocyclopropa[a]naphthalen-7(1H)-yl]propano
HETSYN   4 840 yl}amino)benzoic acid
HETNAM     840 Platensimycin A1
FORMUL      840    C24 H25 N1 O8

RESIDUE   841     45
CONECT      O      1 C11
CONECT      C11    3 O    N3   N2
CONECT      N3     3 C11  C15  C12
CONECT      C15    4 N3   C14  H1   H2
CONECT      C14    4 C15  C13  H3   H4
CONECT      C13    4 C14  C12  H5   H6
CONECT      C12    4 N3   C13  H7   H8
CONECT      N2     3 C11  C10  H9
CONECT      C10    4 N2   C7   H10  H11
CONECT      C7     4 C10  C6   C8   H12
CONECT      C6     4 C7   C5   H13  H14
CONECT      C5     4 C6   N1   H15  H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      C9     4 C8   N1   H19  H20
CONECT      N1     3 C5   C9   C3
CONECT      C3     3 N1   C4   N
CONECT      C4     3 C3   C    H21
CONECT      C      3 C4   C1   H22
CONECT      N      2 C3   C2
CONECT      C2     3 N    C1   H23
CONECT      C1     3 C    C2   H24
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N2
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C4
CONECT      H22    1 C
CONECT      H23    1 C2
CONECT      H24    1 C1
END   
HET    841             45
HETNAM     841 ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-
HETNAM   2 841 1-carboxamide
FORMUL      841    C16 H24 N4 O1

RESIDUE   842     67
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N3   O25
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C26  H4
CONECT      C5     4 C4   C6   O35  H5
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C13  C14
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C16  N21  C24
CONECT      N21    2 N20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 N20  C23  H24
CONECT      O25    1 C2
CONECT      C26    4 C4   C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  F33
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  F34
CONECT      C32    3 C27  C31  H32
CONECT      F33    1 C29
CONECT      F34    1 C31
CONECT      O35    2 C5  HO35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     HO35    1 O35
END   
HET    842             67
HETNAM     842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1
HETNAM   2 842 H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
FORMUL      842    C27 H32 F2 N4 O2

RESIDUE   843     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O30
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C11
CONECT      P7     4 O8   O9   O10  O30
CONECT      O8     2 P7   H8
CONECT      O9     1 P7
CONECT      O10    2 P7   H10
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  N15  H12
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C20  H14
CONECT      N15    3 C12  C16  H15
CONECT      C16    3 N15  C17  O18
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C16
CONECT      O19    1 C13
CONECT      C20    4 N14  C21  C26  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C20  N25  O29
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C54  C58
CONECT      O29    1 C26
CONECT      O30    2 C3   P7
CONECT      C54    3 C28  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C63
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C28  C57  H58
CONECT      C63    3 C56  C64  C68
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  H67
CONECT      C68    3 C63  C67  H68
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
xxCONECT      H8     1 O8
xxCONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
END   
HET    843             75
HETSYN     843 RU81843
HETNAM     843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 843 YL]-O-PHOSPHONOTYROSINAMIDE
FORMUL      843    C30 H34 N3 O7 P1

RESIDUE   844     57
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C10
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05 H061 H062 H063
CONECT      C07    3 C04  C08  O29
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C11
CONECT      C10    3 C03  C09  H10
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 C11  N15  H16
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C20  C24  C28
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 N23  C27 H281 H282
CONECT      O29    2 C07  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H10    1 C10
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    844             57
HETNAM     844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}pip
HETNAM   2 844 erazine
FORMUL      844    C24 H27 N3 O3

RESIDUE   845     58
CONECT      N1     3 C2   N5   C6
CONECT      C2     3 N1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C15
CONECT      N5     3 N1   C4   H5
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C2   N24  O27
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13  C19  H14
CONECT      C15    4 C4   F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 N14  C20  O21
CONECT      C20    4 C19  N22  C23  H20
CONECT      O21    1 C19
CONECT      N22    3 C20 H221 H222
CONECT      C23    4 C20 H231 H232 H233
CONECT      N24    3 C12  N25  H24
CONECT      N25    2 N24  C26
CONECT      C26    3 N25  O27  C28
CONECT      O27    2 C12  C26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  N36
CONECT      C33    3 C28  C32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    3 C32  C35  H36
CONECT      H5     1 N5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H24    1 N24
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 N36
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    845             58
HETNAM     845 N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRI
HETNAM   2 845 FLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE
FORMUL      845    C24 H22 F3 N7 O2

RESIDUE   846     79
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7   H71  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 C29  N27  H28
CONECT      C29    3 C28  S29  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    4 C7   C71  C72  H70
CONECT      C71    4 C70  C72 H711 H712
CONECT      C72    4 C70  C71 H721 H722
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N27    2 C27  C28
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      S29    2 C27  C29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT      HN6    1 N26
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    846             79
HETSYN     846 INHIBITOR Q8467 OF DUPONT MERCK
HETNAM     846 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXA
HETNAM   2 846 HYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-
HETNAM   3 846 DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE
FORMUL      846    C34 H36 N4 O4 S1

RESIDUE   847     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
END   
HET    847             41
HETSYN     847 CRA_16847
HETNAM     847 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-B
HETNAM   2 847 ROMO-4-OXIDOPHENYL)SUCCINATE
FORMUL      847    C18 H13 Br1 N4 O5 2-

RESIDUE   848     27
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   O8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 C10  N12  H11
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
END   
HET    848             27
HETNAM     848 2-(pyridin-3-ylmethoxy)aniline
FORMUL      848    C12 H12 N2 O1

RESIDUE   849     56
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   N7
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   F28
CONECT      C10    3 C8   C21  C25
CONECT      C11    4 C2   C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    4 N14  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    3 C10  C22  O26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C10  C24  H25
CONECT      O26    2 C21  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      F28    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT      H25    1 C25
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    849             56
HETNAM     849 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPER
HETNAM   2 849 IDIN-1-YL}-N-METHYLETHANAMINE
FORMUL      849    C23 H28 F1 N3 O1

RESIDUE   84A     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      S7     4 C3   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7  HN10 HN1A
CONECT      N11    3 C6   C12  N15
CONECT      C12    3 N11  C13  C19
CONECT      C13    3 C12  N14  H13
CONECT      C14    4 FE1  C15  C18  H14
CONECT      N14    2 C13  N15
CONECT      C15    3 FE1  C14  C16
CONECT      N15    2 N11  N14
CONECT      C16    3 FE1  C15  C17
CONECT      C17    3 FE1  C16  C18
CONECT      C18    3 FE1  C14  C17
CONECT      C19    4 FE1  C12  C20  C23
CONECT      C20    3 FE1  C19  C21
CONECT      C21    3 FE1  C20  C22
CONECT      C22    3 FE1  C21  C23
CONECT      C23    3 FE1  C19  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    84A             34
HETNAM     84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid
HETNAM   2 84A e
FORMUL      84A    C18 H8 Fe1 N4 O2 S1

RESIDUE   84D     68
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   C3   N4   H3
CONECT      C3     4 C2   O1   O    H4
CONECT      O3     2 C10  C12
CONECT      C4     4 C5   O    C    H5
CONECT      O4     2 C12  C16
CONECT      C5     4 C4   N    H6   H7
CONECT      O5     2 C17  H8
CONECT      C6     4 C7   C11  O1   H9
CONECT      O6     2 C15  H10
CONECT      C7     4 C6   C8   N3   H11
CONECT      O7     2 C13  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  N2   H15
CONECT      C10    4 O3   C9   C11  H16
CONECT      C11    4 C6   C10  O2   H17
CONECT      C12    4 O3   O4   C13  H18
CONECT      C13    4 O7   C12  C14  H19
CONECT      C14    4 C13  N1   C15  H20
CONECT      N1     3 C14  H21  H22
CONECT      C15    4 O6   C14  C16  H24
CONECT      C16    4 O4   C15  C17  H25
CONECT      C17    4 O5   C16  H26  H27
CONECT      N2     3 C9   H28  H29
CONECT      N3     3 C7   H31  H32
CONECT      O2     2 C11  H34
CONECT      O1     2 C3   C6
CONECT      N4     3 C2   H35  H36
CONECT      O      2 C3   C4
CONECT      C      4 C1   C4   H38  H39
CONECT      N      3 C5   H40  H41
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 C7
CONECT      H12    1 O7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 N1
CONECT      H22    1 N1
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 N2
CONECT      H29    1 N2
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H34    1 O2
CONECT      H35    1 N4
CONECT      H36    1 N4
CONECT      H38    1 C
CONECT      H39    1 C
CONECT      H40    1 N
CONECT      H41    1 N
END   
HET    84D             68
HETSYN     84D (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-
HETSYN   2 84D D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2
HETSYN   3 84D ,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
HETNAM     84D Dibekacin
FORMUL      84D    C18 H37 N5 O8

RESIDUE   84E     40
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  OP3  OP2  OP1
CONECT      OP3    2 P    HP3
CONECT      OP2    2 P    HP2
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  S4'  O4'  C3'
CONECT      S4'    2 C4'  C6'
CONECT      C6'    4 S4'  F1   F2   F3
CONECT      F1     1 C6'
CONECT      F2     1 C6'
CONECT      F3     1 C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   H72  H73  H71
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      HP3    1 OP3
CONECT      HP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H71    1 C7
CONECT      H3     1 N3
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      OP1    1 P
END   
HET    84E             40
HETNAM     84E [(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin
HETNAM   2 84E -1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-y
HETNAM   3 84E l]methyl dihydrogen phosphate
FORMUL      84E    C11 H14 F3 N2 O8 P S

RESIDUE   84F     50
CONECT      N1     3 C2   C4   C6
CONECT      C2     4 N1   C3   C12  H1
CONECT      C3     4 C2   C4   C29  H2
CONECT      C4     3 N1   C3   O5
CONECT      O5     1 C4
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   O25
CONECT      C9     3 C8   C10  O21
CONECT      C10    3 C9   C11  O23
CONECT      C11    3 C6   C10  H4
CONECT      C12    3 C2   C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C17  O18
CONECT      C17    3 C12  C16  H7
CONECT      O18    2 C16  H8
CONECT      O19    2 C15  C20
CONECT      C20    4 O19  H9   H10  H11
CONECT      O21    2 C9   C22
CONECT      C22    4 O21  H12  H13  H14
CONECT      O23    2 C10  C24
CONECT      C24    4 O23  H15  H16  H17
CONECT      O25    2 C8   C26
CONECT      C26    4 O25  H18  H19  H20
CONECT      C29    4 C3   H21  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 O18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    84F             50
HETNAM     84F (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5
HETNAM   2 84F -trimethoxyphenyl)azetidin-2-one
FORMUL      84F    C20 H23 N1 O6

RESIDUE   84G     82
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   C3   O    H3
CONECT      C3     3 C2   O1   N1
CONECT      C4     4 C5   N1   C15  H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      O1     1 C3
CONECT      O2     2 C7   C8
CONECT      O3     2 C8   C9
CONECT      O4     2 C14  H7
CONECT      O5     2 C15  C16
CONECT      O      2 C2   H8
CONECT      C      4 C1   N    H9   H10
CONECT      N      3 C    H11  H12
CONECT      N1     3 C3   C4   H14
CONECT      C15    4 C4   O5   C14  H15
CONECT      C16    4 O5   C21  O6   H16
CONECT      C21    4 C16  O9   C20  H17
CONECT      O9     2 C21  H18
CONECT      C20    4 C21  N5   C19  H19
CONECT      N5     3 C20  H20  H21
CONECT      C19    4 C20  O8   C17  H23
CONECT      O8     2 C19  H24
CONECT      C17    4 C19  C18  O6   H25
CONECT      C18    4 C17  O7   H26  H27
CONECT      O7     2 C18  H28
CONECT      O6     2 C16  C17
CONECT      C14    4 O4   C15  C7   H29
CONECT      C7     4 O2   C14  C6   H30
CONECT      C6     4 C5   C7   N2   H31
CONECT      N2     3 C6   H32  H33
CONECT      C8     4 O2   O3   C13  H35
CONECT      C13    4 C8   N4   C12  H36
CONECT      N4     3 C13  H37  H38
CONECT      C12    4 C13  C11  H40  H41
CONECT      C11    4 C12  C9   H42  H43
CONECT      C9     4 O3   C11  C10  H44
CONECT      C10    4 C9   N3   H45  H46
CONECT      N3     3 C10  H47  H48
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 O4
CONECT      H8     1 O
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 N1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C21
CONECT      H18    1 O9
CONECT      H19    1 C20
CONECT      H20    1 N5
CONECT      H21    1 N5
CONECT      H23    1 C19
CONECT      H24    1 O8
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 O7
CONECT      H29    1 C14
CONECT      H30    1 C7
CONECT      H31    1 C6
CONECT      H32    1 N2
CONECT      H33    1 N2
CONECT      H35    1 C8
CONECT      H36    1 C13
CONECT      H37    1 N4
CONECT      H38    1 N4
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H42    1 C11
CONECT      H43    1 C11
CONECT      H44    1 C9
CONECT      H45    1 C10
CONECT      H46    1 C10
CONECT      H47    1 N3
CONECT      H48    1 N3
END   
HET    84G             82
HETSYN     84G (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-
HETSYN   2 84G deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4
HETSYN   3 84G ,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydr
HETSYN   4 84G oxycyclohexyl}-2-hydroxybutanamide
HETNAM     84G Arbekacin
FORMUL      84G    C22 H44 N6 O10

RESIDUE   84H     38
CONECT      C1     3 C2   C4   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N    O1
CONECT      C4     4 C1   N    C5   H2
CONECT      C6     3 C7   C11  C5
CONECT      C7     3 C6   C8   H3
CONECT      C9     3 C10  C8   C12
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C6   C10  H5
CONECT      C13    3 C14  C12  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      N      3 C3   C4   H9
CONECT      O1     1 C3
CONECT      O      2 C1   C
CONECT      C      4 O    H61  H62  H63
CONECT      C5     4 C4   C6   H64  H65
CONECT      C8     3 C7   C9   H66
CONECT      C12    3 C9   C13  C17
CONECT      C17    3 C12  C16  H67
CONECT      C16    3 C15  C17  H68
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H61    1 C
CONECT      H62    1 C
CONECT      H63    1 C
CONECT      H64    1 C5
CONECT      H65    1 C5
CONECT      H66    1 C8
CONECT      H67    1 C17
CONECT      H68    1 C16
CONECT      H9     1 N
END   
HET    84H             38
HETNAM     84H (5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dih
HETNAM   2 84H ydro-2H-pyrrol-2-one
FORMUL      84H    C18 H17 N1 O2

RESIDUE   84I     40
CONECT      C5     3 C6   C4   C12
CONECT      C6     3 C5   CL1  C1
CONECT      C2     3 C3   C1   S16
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C5   C3   H1
CONECT      O13    1 C12
CONECT      C12    3 C5   O13  O14
CONECT      O14    2 C12  C15
CONECT      C15    4 O14  H2   H3   H4
CONECT      CL1    1 C6
CONECT      C1     3 C6   C2   H5
CONECT      S7     4 C3   O9   N10  O8
CONECT      O9     1 S7
CONECT      N10    3 S7   H6   H7
CONECT      O8     1 S7
CONECT      S16    2 C2   C17
CONECT      C17    4 S16  C18  H8   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H12
CONECT      C23    3 C24  C22  H13
CONECT      C22    3 C23  C21  H14
CONECT      C21    3 C22  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      H1     1 C4
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C1
CONECT      H6     1 N10
CONECT      H7     1 N10
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H16    1 C20
END   
HET    84I             40
HETNAM     84I methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoy
HETNAM   2 84I l-benzoate
FORMUL      84I    C16 H16 Cl N O4 S2

RESIDUE   84J     44
CONECT      CAY    4 CAA  NAQ  CAU  H1
CONECT      CAA    4 CAY  H2   H3   H4
CONECT      NAQ    3 CAY  CAZ  H5
CONECT      CAZ    4 NAQ  PBA  CAV  H7
CONECT      PBA    4 CAZ  OAE  OAF  OAB
CONECT      OAE    1 PBA
CONECT      OAF    2 PBA  H8
CONECT      OAB    2 PBA  H9
CONECT      CAV    3 CAZ  CAX  CAK
CONECT      CAX    3 CAV  NAP  CAW
CONECT      NAP    2 CAX  CAT
CONECT      CAT    3 NAP  OAD  CAS
CONECT      OAD    2 CAT  H6
CONECT      CAS    3 CAT  OAC  NAO
CONECT      OAC    2 CAS  H10
CONECT      NAO    2 CAS  CAW
CONECT      CAW    3 CAX  NAO  CAN
CONECT      CAN    3 CAW  CAH  H12
CONECT      CAH    3 CAN  CAK  H13
CONECT      CAK    3 CAV  CAH  H14
CONECT      CAL    3 CAI  CAU  H15
CONECT      CAI    3 CAL  CAR  H16
CONECT      CAR    3 CAI BRAG  CAJ
CONECT     BRAG    1 CAR
CONECT      CAJ    3 CAR  CAM  H17
CONECT      CAM    3 CAJ  CAU  H18
CONECT      CAU    3 CAY  CAL  CAM
CONECT      H1     1 CAY
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 NAQ
CONECT      H7     1 CAZ
xxCONECT      H8     1 OAF
xxCONECT      H9     1 OAB
CONECT      H12    1 CAN
CONECT      H13    1 CAH
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAM
CONECT      H6     1 OAD
CONECT      H10    1 OAC
END   
HET    84J             44
HETNAM     84J [(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxy
HETNAM   2 84J quinoxalin-5-yl)methyl]phosphonic acid
FORMUL      84J    C17 H17 Br1 N3 O5 P1

RESIDUE   84M     38
CONECT      C4     3 C7   N18  N22
CONECT      C5     3 N19  N22  S25
CONECT      C6     3 C8   C3   H1
CONECT      C7     3 C4   C9   H2
CONECT      C8     3 C6   C12  H3
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 C16  N23  O24
CONECT      C15    4 C14  C16  H5   H6
CONECT      C1     3 C2   N21  H7
CONECT      C2     3 C1   N17  N23
CONECT      C3     3 C6   N17  N21
CONECT      C9     3 C7   C10  H8
CONECT      C11    3 C10  N22  H9
CONECT      C12    3 C8   N20  S25
CONECT      C14    4 C15  C16  H10  H11
CONECT      C16    4 C13  C15  C14  H12
CONECT      N17    2 C2   C3
CONECT      N18    2 C4   N19
CONECT      N19    2 C5   N18
CONECT      N20    2 C12  N21
CONECT      N21    3 C1   C3   N20
CONECT      N22    3 C4   C5   C11
CONECT      N23    3 C13  C2   H13
CONECT      O24    1 C13
CONECT      S25    2 C5   C12
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C1
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 N23
END   
HET    84M             38
HETNAM     84M N-{6-[([1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imid
HETNAM   2 84M azo[1,2-b]pyridazin-2-yl}cyclopropanecarboxamide
FORMUL      84M    C16 H13 N7 O1 S1

RESIDUE   84N     32
CONECT      N1     3 C8   C7   H1
CONECT      C2     3 C3   C1   H2
CONECT      C4     4 C5   N    C1   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     3 C5   C9   C7
CONECT      C8     3 N1   C9   C13
CONECT      N      3 C4   C3   H3
CONECT      C3     3 C2   N    O1
CONECT      O1     1 C3
CONECT      C1     3 C2   C4   O
CONECT      O      2 C1   C
CONECT      C      4 O    H58  H59  H60
CONECT      C9     3 C6   C8   C10
CONECT      C10    3 C9   C11  H61
CONECT      C11    3 C10  C12  H62
CONECT      C12    3 C11  C13  H63
CONECT      C13    3 C8   C12  H64
CONECT      C7     3 N1   C6   H65
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H58    1 C
CONECT      H59    1 C
CONECT      H60    1 C
CONECT      H61    1 C10
CONECT      H62    1 C11
CONECT      H63    1 C12
CONECT      H64    1 C13
CONECT      H65    1 C7
CONECT      H3     1 N
END   
HET    84N             32
HETNAM     84N (5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H
HETNAM   2 84N -pyrrol-2-one
FORMUL      84N    C14 H14 N2 O2

RESIDUE   84O     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   S16
CONECT      C7     3 C5   O9   O8
CONECT      C10    4 O9   H3   H4   H5
CONECT      CL1    1 C2
CONECT      S11    4 C3   O13  N14  O12
CONECT      O13    1 S11
CONECT      N14    3 S11  H6   H7
CONECT      O12    1 S11
CONECT      O9     2 C7   C10
CONECT      O8     1 C7
CONECT      S16    2 C6   C17
CONECT      C17    4 S16  C22  C18  H8
CONECT      C22    4 C17  C21  H9   H10
CONECT      C21    4 C22  C20  H11  H12
CONECT      C20    4 C21  C19  H13  H14
CONECT      C19    4 C20  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 N14
CONECT      H7     1 N14
CONECT      H8     1 C17
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    84O             40
HETNAM     84O methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-ben
HETNAM   2 84O zoate
FORMUL      84O    C14 H18 Cl N O4 S2

RESIDUE   84P     50
CONECT      C4     3 C8   N22  H1
CONECT      C5     3 C8   N28  H2
CONECT      C6     3 C11  N27  H3
CONECT      C7     3 C8   C1   C3
CONECT      C8     3 C4   C5   C7
CONECT      C10    3 C3   C9   N29
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C21  C14  N26
CONECT      C17    4 C18  C19  H5   H6
CONECT      C20    4 N28  H7   H8   H9
CONECT      C21    4 C15  N29  H10  H11
CONECT      C1     3 C7   C2   H12
CONECT      C2     3 C1   C9   H13
CONECT      C3     3 C7   C10  H14
CONECT      C9     3 C10  C2   N23
CONECT      C11    3 C6   N24  N30
CONECT      C12    3 C13  N24  N27
CONECT      C14    3 C13  C15  H15
CONECT      C16    3 C19  N30  O31
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C17  C16  C18  H18
CONECT      N22    2 C4   N28
CONECT      N23    2 C9   N25
CONECT      N24    2 C11  C12
CONECT      N25    2 N23  N29
CONECT      N26    2 C15  N27
CONECT      N27    3 C6   C12  N26
CONECT      N28    3 C5   C20  N22
CONECT      N29    3 C10  C21  N25
CONECT      N30    3 C11  C16  H19
CONECT      O31    1 C16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N30
END   
HET    84P             50
HETNAM     84P N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-y
HETNAM   2 84P l]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarbo
HETNAM   3 84P xamide
FORMUL      84P    C21 H19 N9 O1

RESIDUE   84Q    112
CONECT      C11    4 C12  C10  H1   H2
CONECT      C21    4 C20  C22  H3   H4
CONECT      C31    4 C29  H5   H6   H7
CONECT      C4     4 C5   C3   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      N      3 C33  H18  H19
CONECT      C      4 C1   H21  H22  H23
CONECT      O      1 C14
CONECT      C1     4 C    C2   C3   H24
CONECT      O1     2 C15  C14
CONECT      C2     4 C1   H25  H26  H27
CONECT      O2     2 C16  C17
CONECT      C3     4 C4   C1   H28  H29
CONECT      O3     1 C17
CONECT      O6     1 P
CONECT      P      4 O6   O5   O7   O4
CONECT      O5     2 P    H30
CONECT      O7     2 P    C32
CONECT      C32    4 O7   C33  H31  H32
CONECT      C33    4 N    C32  H33  H34
CONECT      O4     2 P    C16
CONECT      C16    4 O2   O4   C15  H35
CONECT      C17    3 O2   O3   C18
CONECT      C18    4 C17  C19  H36  H37
CONECT      C19    4 C18  C20  H38  H67
CONECT      C20    4 C21  C19  H39  H68
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H20
CONECT      C28    4 C27  C29  H51  H66
CONECT      C29    4 C31  C28  C30  H52
CONECT      C30    4 C29  H53  H54  H55
CONECT      C15    4 O1   C16  H56  H57
CONECT      C14    3 O    O1   C13
CONECT      C13    4 C14  C12  H58  H59
CONECT      C12    4 C11  C13  H60  H61
CONECT      C10    4 C11  C9   H62  H63
CONECT      C9     4 C8   C10  H64  H65
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C31
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 N
CONECT      H19    1 N
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 O5
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C16
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C20
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C28
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C13
CONECT      H59    1 C13
CONECT      H60    1 C12
CONECT      H61    1 C12
CONECT      H62    1 C10
CONECT      H63    1 C10
CONECT      H64    1 C9
CONECT      H65    1 C9
CONECT      H67    1 C19
CONECT      H20    1 C27
CONECT      H66    1 C28
CONECT      H68    1 C20
END   
HET    84Q            112
HETSYN     84Q 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine
HETNAM     84Q [(2S)-2-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-(13-m
HETNAM   2 84Q ethyltetradecanoyloxy)ethyl] 13-methyltetradecanoate
FORMUL      84Q    C34 H68 N O8 P

RESIDUE   84R     39
CONECT      C32    3 C34  C31  H1
CONECT      C34    3 C32  C27  O35
CONECT      C26    3 C19  C27  C29
CONECT      C21    3 C17  C23  H2
CONECT      C15    3 N08  C16  N20
CONECT      O01    2 C02  C12
CONECT      C02    4 O01  C05  H3   H4
CONECT      C05    4 C02  N08  H5   H6
CONECT      N08    3 C15  C05  C09
CONECT      C09    4 N08  C12  H7   H8
CONECT      C12    4 O01  C09  H9   H10
CONECT      C16    3 C15  C17  S25
CONECT      C17    3 C21  C16  N18
CONECT      N18    2 C17  C19
CONECT      C19    3 C26  N18  N20
CONECT      N20    2 C15  C19
CONECT      C23    3 C21  S25  H11
CONECT      S25    2 C16  C23
CONECT      C27    3 C34  C26  H12
CONECT      C29    3 C26  C31  H13
CONECT      C31    3 C32  C29  N37
CONECT      O35    2 C34  H14
CONECT      N37    3 C31  H15  H16
CONECT      H1     1 C32
CONECT      H2     1 C21
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C23
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 O35
CONECT      H15    1 N37
CONECT      H16    1 N37
END   
HET    84R             39
HETNAM     84R 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl
HETNAM   2 84R )phenol
FORMUL      84R    C16 H16 N4 O2 S1

RESIDUE   84S     50
CONECT      C4     3 C1   C2   C14
CONECT      C5     3 C3   N23  N30
CONECT      C6     3 C9   N23  N27
CONECT      C7     3 C10  N24  N29
CONECT      C8     3 C21  N25  N29
CONECT      C10    3 C7   C12  H1
CONECT      C13    3 C14  N29  H2
CONECT      C15    3 C21  C11  N26
CONECT      C17    4 C18  C19  H3   H4
CONECT      C20    4 N28  H5   H6   H7
CONECT      C21    4 C8   C15  F32  F33
CONECT      C1     3 C4   N22  H8
CONECT      C2     3 C4   N28  H9
CONECT      C3     3 C5   N27  H10
CONECT      C9     3 C6   C11  H11
CONECT      C11    3 C15  C9   H12
CONECT      C12    3 C10  C14  H13
CONECT      C14    3 C4   C13  C12
CONECT      C16    3 C19  N30  O31
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C17  C16  C18  H16
CONECT      N22    2 C1   N28
CONECT      N23    2 C5   C6
CONECT      N24    2 C7   N25
CONECT      N25    2 C8   N24
CONECT      N26    2 C15  N27
CONECT      N27    3 C6   C3   N26
CONECT      N28    3 C20  C2   N22
CONECT      N29    3 C7   C8   C13
CONECT      N30    3 C5   C16  H17
CONECT      O31    1 C16
CONECT      F32    1 C21
CONECT      F33    1 C21
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N30
END   
HET    84S             50
HETNAM     84S N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triaz
HETNAM   2 84S olo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2
HETNAM   3 84S -yl)cyclopropanecarboxamide
FORMUL      84S    C21 H17 F2 N9 O1

RESIDUE   84T     56
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  N    O5'
CONECT      O2P    1 P
CONECT      N      3 P    C    H
CONECT      C      3 N    CA   O
CONECT      CA     4 C    CB   OH   HA
CONECT      CB     4 CA   CG   OHB  HB
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      OHB    2 CB   HHB
CONECT      OH     2 CA   HH
CONECT      O      1 C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HC
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9  HC1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
xxCONECT      H1P    1 O1P
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HH     1 OH
CONECT      HG     1 CG
CONECT      HHB    1 OHB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT      HC     1 O2'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC1'    1 C1'
END   
HET    84T             56
HETNAM     84T [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-y
HETNAM   2 84T l]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoy
HETNAM   3 84T l]phosphonamidic acid
FORMUL      84T    C16 H25 N6 O8 P1

RESIDUE   84U     52
CONECT      O01    2 C02  C12
CONECT      C02    4 O01  C05  H1   H2
CONECT      C05    4 C02  N08  H3   H4
CONECT      N08    3 C05  C09  C15
CONECT      C09    4 N08  C12  H5   H6
CONECT      C12    4 O01  C09  H7   H8
CONECT      C15    3 N08  C16  N20
CONECT      C16    3 C15  C17  S25
CONECT      C17    3 C16  N18  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C26
CONECT      N20    2 C15  C19
CONECT      C21    3 C17  C23  H9
CONECT      C23    3 C21  S25  H10
CONECT      S25    2 C16  C23
CONECT      C26    3 C19  C27  C29
CONECT      C27    3 C26  C34  H11
CONECT      C29    3 C26  C31  H12
CONECT      C31    3 C29  C32  N37
CONECT      C32    3 C31  C34  H13
CONECT      C34    3 C27  C32  O35
CONECT      O35    2 C34  H14
CONECT      N37    3 C31  C39  H15
CONECT      C39    4 N37  C42  H16  H17
CONECT      C42    3 C39  C43  C50
CONECT      C43    3 C42  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C45  C48  F52
CONECT      C48    3 C47  C50  H20
CONECT      C50    3 C42  C48  H21
CONECT      F52    1 C47
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C32
CONECT      H14    1 O35
CONECT      H15    1 N37
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C48
CONECT      H21    1 C50
END   
HET    84U             52
HETNAM     84U 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthie
HETNAM   2 84U no[3,2-d]pyrimidin-2-yl)phenol
FORMUL      84U    C23 H21 F1 N4 O2 S1

RESIDUE   84W     33
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   N6   H5
CONECT      C7     3 C4   C8   C19
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  C18
CONECT      C15    3 C16  C18  N14
CONECT      C1     4 N2   H13  H11  H12
CONECT      C3     3 C4   N2   H3
CONECT      C9     3 C8   C10  H9
CONECT      N2     3 C1   C3   N6
CONECT      N6     2 C5   N2
CONECT      C11    3 C10  N13  O12
CONECT      C16    4 C15  N17 H161 H162
CONECT      C18    3 C10  C15  C19
CONECT      C19    3 C7   C18  H19
CONECT      N13    3 C11  N14 H131
CONECT      N14    2 C15  N13
CONECT      N17    4 C16 H171 H173 H172
CONECT      O12    1 C11
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H131    1 N13
CONECT     H171    1 N17
CONECT     H173    1 N17
CONECT     H172    1 N17
END   
HET    84W             33
HETNAM     84W [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalaz
HETNAM   2 84W in-1-yl]methanaminium
FORMUL      84W    C13 H14 N5 O1 1+

RESIDUE   84X     52
CONECT      C12    4 O01  C09  H1   H2
CONECT      C15    3 C16  N08  N20
CONECT      C16    3 C15  C17  O25
CONECT      O01    2 C12  C02
CONECT      C02    4 O01  C05  H3   H4
CONECT      C05    4 C02  N08  H5   H6
CONECT      N08    3 C15  C05  C09
CONECT      C09    4 C12  N08  H7   H8
CONECT      C17    3 C16  N18  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C26
CONECT      N20    2 C15  C19
CONECT      C21    3 C17  C23  H9
CONECT      C23    3 C21  O25  H10
CONECT      O25    2 C16  C23
CONECT      C26    3 C19  C27  C29
CONECT      C27    3 C26  C34  H11
CONECT      C29    3 C26  C31  H12
CONECT      C31    3 C29  C32  N37
CONECT      C32    3 C31  C34  H13
CONECT      C34    3 C27  C32  O35
CONECT      O35    2 C34  H14
CONECT      N37    3 C31  C39  H15
CONECT      C39    4 N37  C42  H16  H17
CONECT      C42    3 C39  C43  C51
CONECT      C43    3 C42  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C45  C49  H20
CONECT      C49    3 C47  C51  H21
CONECT      C51    3 C42  C49  H22
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C32
CONECT      H14    1 O35
CONECT      H15    1 N37
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C47
CONECT      H21    1 C49
CONECT      H22    1 C51
END   
HET    84X             52
HETNAM     84X 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(pheny
HETNAM   2 84X lmethyl)amino]phenol
FORMUL      84X    C23 H22 N4 O3

RESIDUE   84Z     36
CONECT      O18    1 S16
CONECT      S16    4 O18  O17  C19  C3
CONECT      O17    1 S16
CONECT      C19    3 S16  C24  C20
CONECT      C24    3 C19  C23  H1
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C22  C20  H4
CONECT      C20    3 C19  C21  H5
CONECT      C3     3 S16  C2   C4
CONECT      C2     3 C3   C1   H6
CONECT      C4     3 C3   C12  C5
CONECT      C12    3 C4   O14  O13
CONECT      O14    2 C12  C15
CONECT      C15    4 O14  H7   H8   H9
CONECT      O13    1 C12
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C5   C1   S7
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   H11  H12
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C2
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C5
CONECT      H11    1 N10
CONECT      H12    1 N10
END   
HET    84Z             36
HETNAM     84Z methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzo
HETNAM   2 84Z ate
FORMUL      84Z    C14 H12 Cl N O6 S2

RESIDUE   851     72
CONECT      O16    1 C15
CONECT      C15    3 O16  C8   N17
CONECT      C8     4 C15  C9   N7   H8
CONECT      C9     4 C8   C14  C10  H9
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C4   N2   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N17    3 C15  C21  C18
CONECT      C21    4 N17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 N17  C19  C22  H18
CONECT      C22    3 C18  N26  S23
CONECT      N26    2 C22  C25
CONECT      C25    3 N26  C30  C24
CONECT      C30    3 C25  C29  C31
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  S23
CONECT      S23    2 C22  C24
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
END   
HET    851             72
HETNAM     851 N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benz
HETNAM   2 851 othiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alan
HETNAM   3 851 inamide
FORMUL      851    C29 H36 N4 O2 S1

RESIDUE   852     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C40
CONECT      C5     3 C4   C6   C37
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C16  H10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N10  C17  C25  H16
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C20  C22
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C22    4 N18  C23 H221 H222
CONECT      C23    3 C22  C26  C30
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C16  C24 H251 H252
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C5   O38  O39
CONECT      O38    2 C37  H38
CONECT      O39    1 C37
CONECT      C40    4 C4   C41  C76  H40
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      C76    3 C40  O78  O79
CONECT      O78    2 C76  H78
CONECT      O79    1 C76
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 O38
CONECT      H40    1 C40
CONECT      H42    1 O42
CONECT      H78    1 O78
END   
HET    852             81
HETSYN     852 RU85052
HETNAM     852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP
HETNAM   2 852 AN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID
FORMUL      852    C34 H35 N3 O9

RESIDUE   853     78
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C71
CONECT      C5     3 C4   C6   C68
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C1   C11 H101 H102
CONECT      C11    4 C10  C14  N17  H11
CONECT      C14    3 C11  N15  O16
CONECT      N15    3 C14  C24  H15
CONECT      O16    1 C14
CONECT      N17    3 C11  C18  H17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C24    4 N15  C25  C39  H24
CONECT      C25    3 C24  N26  O27
CONECT      N26    3 C25  C28  C32
CONECT      O27    1 C25
CONECT      C28    4 N26  C29 H281 H282
CONECT      C29    4 C28  C36 H291 H292
CONECT      C32    4 N26  C33 H321 H322
CONECT      C33    3 C32  C46  C50
CONECT      C36    4 C29  C39 H361 H362
CONECT      C39    4 C24  C36 H391 H392
CONECT      C46    3 C33  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  C55
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C33  C49  H50
CONECT      C55    3 C48  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      C68    3 C5   O69  O70
CONECT      O69    2 C68  H69
CONECT      O70    1 C68
CONECT      C71    4 C4   C72 H711 H712
CONECT      C72    3 C71  O75  O76
CONECT      O75    2 C72  H75
CONECT      O76    1 C72
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H17    1 N17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H69    1 O69
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H75    1 O75
END   
HET    853             78
HETSYN     853 RU85053
HETNAM     853 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-
HETNAM   2 853 3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID
FORMUL      853    C33 H35 N3 O7

RESIDUE   854     42
CONECT      O3     1 S
CONECT      S      4 O3   O2   N    C8
CONECT      O2     1 S
CONECT      N      3 S    C7   C3
CONECT      C7     4 N    C6   H1   H2
CONECT      C6     4 C7   C5   H3   H4
CONECT      C5     4 C6   C4   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 N    C4   C2   H9
CONECT      C2     3 C3   O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      C8     4 S    C9   H15  H16
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  C11  H19
CONECT      C11    3 C12  C10  H20
CONECT      C10    3 C9   C11  H21
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C10
END   
HET    854             42
HETNAM     854 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
FORMUL      854    C15 H21 N1 O4 S1

RESIDUE   855     39
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   N9   N24
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C18  N5
CONECT      C12    3 C17  C13  N5
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  N15  H16
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C18    3 C10  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  N24
CONECT      N24    2 C8   C23
CONECT      N5     3 C10  C12 H141
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H141    1 N5
CONECT      H16    1 C16
END   
HET    855             39
HETNAM     855 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-ami
HETNAM   2 855 ne
FORMUL      855    C19 H15 N5

RESIDUE   856     28
CONECT      C13    4 C12  O14  H1   H2
CONECT      C15    3 C08  C16  H3
CONECT      C01    4 O02  H4   H5   H6
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C16
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C15  C07  C09
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  C12
CONECT      C12    4 C13  O11  H9   H10
CONECT      O14    2 C13  H11
CONECT      C16    3 C15  C05  H12
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 O14
CONECT      H12    1 C16
END   
HET    856             28
HETNAM     856 O 4-(2-hydroxyethyl) O 1-methyl benzene-1,4-dicarboxyla
HETNAM   2 856 te
FORMUL      856    C11 H12 O5

RESIDUE   857     62
CONECT      C21    3 C24  C10  H21
CONECT      C24    3 C21  C25  H24
CONECT      C25    3 C24  C6   N2
CONECT      C6     3 C25  C7   H6
CONECT      C7     3 C6   C10  O3
CONECT      C10    3 C21  C7   CL
CONECT      C11    3 N3   C12  C20
CONECT      N3     2 C11  C9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   O1
CONECT      C8     3 C13  C9   H8
CONECT      C9     3 N3   C8   H9
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  O4
CONECT      C17    3 C16  C1   H17
CONECT      C1     3 C17  C18  H1
CONECT      C18    3 C14  C1   O1
CONECT      C19    3 N2   N4   O4
CONECT      N2     3 C25  C19  HN2
CONECT      N4     2 C15  C19
CONECT      CL     1 C10
CONECT      O1     2 C13  C18
CONECT      O4     2 C16  C19
CONECT      C20    3 C11  O2   N5
CONECT      O2     1 C20
CONECT      N5     3 C20  C22  HN5
CONECT      C22    4 N5  H221 H222 H223
CONECT      O3     2 C7   C23
CONECT      C23    4 O3   C5  H231 H232
CONECT      N1     3 C2   C5   C26
CONECT      C2     4 N1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C23  N1   C4   H5
CONECT      C26    4 N1  H261 H262 H263
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN5    1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    857             62
HETNAM     857 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]metho
HETNAM   2 857 xy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyrid
HETNAM   3 857 ine-2-carboxamide
FORMUL      857    C26 H26 Cl1 N5 O4

RESIDUE   858    145
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61 H62A
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  H18 H182
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      C58    3 C59  C60  O12
CONECT      C59    3 C58  C62  H59
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C63  C64
CONECT      C62    3 C59  C63  H62
CONECT      C63    3 C61  C62  N65
CONECT      C64    3 C61  C66  H64
CONECT      N65    3 C63  C66  C67
CONECT      C66    3 C64  N65  H66
CONECT      C67    4 N65  C68 H671 H672
CONECT      C68    4 C67 H681 H682 H683
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32  C58
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT      HO6    1 O6
CONECT     HO10    1 O10
END   
HET    858            145
HETSYN     858 L-709,858
HETNAM     858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN
FORMUL      858    C53 H78 N2 O12

RESIDUE   859     39
CONECT      C1     3 N2   N6   N14
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C1   C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O21
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C19 HO21
CONECT      C22    3 C9   N23  O24
CONECT      N23    3 C22 H231 H232
CONECT      O24    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    859             39
HETNAM     859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZ
HETNAM   2 859 AMIDE
FORMUL      859    C17 H15 N5 O2

RESIDUE   85A     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O21
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C28  HN7
CONECT      CL8    1 C5
CONECT      C9     2 N10  C18
CONECT      N10    1 C9
CONECT      N11    3 C3   C12  H11
CONECT      C12    3 N11  N13  O14
CONECT      N13    3 C12  C15  H13
CONECT      O14    1 C12
CONECT      C15    3 N13  N16  C20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  O25
CONECT      C18    3 C9   C17  N19
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H20
CONECT      O21    2 C2   C22
CONECT      C22    4 O21  C26 H221 H222
CONECT      C23    4 C24  C27 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C17  C24
CONECT      C26    4 C22  C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  N32  H31
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      H20    1 C20
CONECT      H13    1 N13
CONECT      H11    1 N11
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H30    1 C30
END   
HET    85A             56
HETSYN     85A 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIO
HETSYN   2 85A XA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(
HETSYN   3 85A 21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE
HETNAM     85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,1
HETNAM   2 85A 2,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODI
HETNAM   3 85A OXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE
FORMUL      85A    C23 H22 Cl1 N7 O3

RESIDUE   85B     55
CONECT      C13    4 C14  N10  H1   H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  O22
CONECT      C20    4 C18  H4   H5   H6
CONECT      C21    4 C16  H7   H8   H9
CONECT      C24    3 C23  O25  O26
CONECT      C28    4 C23  H10  H11  H12
CONECT      C1     3 C2   C6   O29
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      C8     3 N7   N9   H17
CONECT      C11    3 N7   N10  O12
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C20  C19
CONECT      C19    3 C14  C18  H18
CONECT      C23    4 C24  C28  C27  O22
CONECT      C27    4 C23  H19  H20  H21
CONECT      C30    4 F31  F32  F33  O29
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      N7     3 C4   C8   C11
CONECT      N9     2 C8   N10
CONECT      N10    3 C13  C11  N9
CONECT      O12    1 C11
CONECT      O22    2 C17  C23
CONECT      O25    2 C24  H22
CONECT      O26    1 C24
CONECT      O29    2 C1   C30
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C8
CONECT      H18    1 C19
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 O25
END   
HET    85B             55
HETNAM     85B 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluorometh
HETNAM   2 85B yloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-meth
HETNAM   3 85B yl-propanoic acid
FORMUL      85B    C22 H22 F3 N3 O5

RESIDUE   85C     52
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      N1     3 C7   C8   C9
CONECT      N2     3 C12  C13  H4
CONECT      N3     3 C14  C15  H5
CONECT      O1     1 C8
CONECT      C7     4 C6   N1   H6   H7
CONECT      C8     3 C5   N1   O1
CONECT      C9     4 N1   C10  C13  H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 N2   C11  O3
CONECT      C13    3 N2   C9   O2
CONECT      C14    4 C2   N3   H13  H14
CONECT      C15    3 N3   N4   O4
CONECT      O2     1 C13
CONECT      C17    3 C18  C16  H15
CONECT      C18    3 C17  CL1  C19
CONECT      CL1    1 C18
CONECT      C19    3 C18  C22  C20
CONECT      C22    4 C19  H16  H17  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C16  H20
CONECT      C16    3 C17  C21  N4
CONECT      N4     3 C15  C16  H21
CONECT      O4     1 C15
CONECT      O3     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H5     1 N3
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 N4
END   
HET    85C             52
HETNAM     85C 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperi
HETNAM   2 85C din-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)ure
HETNAM   3 85C a
FORMUL      85C    C22 H21 Cl1 N4 O4

RESIDUE   85D     26
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C7   H3
CONECT      C6     4 C5   C8   C9   C1
CONECT      C7     4 C5   C1   H4   H5
CONECT      C8     4 C6   H6   H7   H8
CONECT      C9     4 C6   H9   H10  H11
CONECT      C10    4 BR1  C2   H12  H13
CONECT      C3     3 C4   C2   H14
CONECT      BR1    1 C10
CONECT      C2     3 C10  C3   C1
CONECT      C1     4 C6   C7   C2   H15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C3
CONECT      H15    1 C1
END   
HET    85D             26
HETNAM     85D (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-
HETNAM   2 85D 2-ene
FORMUL      85D    C10 H15 Br1

RESIDUE   85E     50
CONECT      N1     3 N12  C1B  C1C
CONECT      N12    2 N1   C1D
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16 H123
CONECT      C17    3 C12  C16  C18
CONECT      N      1 C19
CONECT      C      3 C1   F    C1A
CONECT      O      1 C1O
CONECT      C1     3 C    C12  H
CONECT      F      1 C
CONECT      C12    3 C13  C17  C1
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17 H124
CONECT      C18    3 C17  C19  C1A
CONECT      C19    2 N    C18
CONECT      C1A    3 C    C18  C1B
CONECT      C1B    3 N1   C1A  C1E
CONECT      C1C    4 N1   H3   H11  H2
CONECT      C1D    3 N12  C1E H125
CONECT      C1E    3 C1B  C1D  C1F
CONECT      C1F    3 C1E  C1G  C1I
CONECT      C1G    3 C1F  C1H H126
CONECT      C1H    3 C1G  C1N H127
CONECT      C1I    3 C1F  C1L H128
CONECT      C1K    3 C1L  C1M  N14
CONECT      C1L    3 C1I  C1K  C1N
CONECT      C1M    4 C1K  N13 H112  H21
CONECT      C1N    3 C1H  C1L  C1O
CONECT      C1O    3 O    C1N  N15
CONECT      N13    4 C1M H212  H31 H113
CONECT      N14    2 C1K  N15
CONECT      N15    3 C1O  N14 H129
CONECT      H1     1 C13
CONECT     H123    1 C15
CONECT      H      1 C1
CONECT      H12    1 C14
CONECT     H124    1 C16
CONECT      H3     1 C1C
CONECT      H11    1 C1C
CONECT      H2     1 C1C
CONECT     H125    1 C1D
CONECT     H126    1 C1G
CONECT     H127    1 C1H
CONECT     H128    1 C1I
CONECT     H112    1 C1M
CONECT      H21    1 C1M
CONECT     H212    1 N13
CONECT      H31    1 N13
CONECT     H113    1 N13
CONECT     H129    1 N15
END   
HET    85E             50
HETNAM     85E {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1
HETNAM   2 85E H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methan
HETNAM   3 85E aminium
FORMUL      85E    C24 H18 F1 N6 O1 1+

RESIDUE   85F     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   H7   H8
CONECT      CE     4 CD   NZ2  CZ1  H9
CONECT      NZ2    3 CE   H10  H11
CONECT      CZ1    3 CE   OH1  OH2
CONECT      OH1    2 CZ1  H13
CONECT      OH2    1 CZ1
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD
CONECT      H8     1 CD
CONECT      H9     1 CE
CONECT      H10    1 NZ2
CONECT      H11    1 NZ2
CONECT      H13    1 OH1
CONECT      H14    1 O
END   
HET    85F             25
HETSYN     85F L-Lanthionine
HETNAM     85F (2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylide
HETNAM   2 85F ne-propyl]sulfanyl-propanoic acid
FORMUL      85F    C6 H12 N2 O4 S1

RESIDUE   85G     26
CONECT      N      3 CA   H3   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   OE1  NM
CONECT      OE1    1 CD
CONECT      CK     4 CY   H10  H11  H12
CONECT      CY     4 CK   NM   H13  H14
CONECT      NM     3 CD   CY   H15
CONECT      H3     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CK
CONECT      H11    1 CK
CONECT      H12    1 CK
CONECT      H13    1 CY
CONECT      H14    1 CY
CONECT      H15    1 NM
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    85G             26
HETNAM     85G N-ethyl-L-glutamine
FORMUL      85G    C7 H14 N2 O3

RESIDUE   85H     63
CONECT      N1     3 C14  C30  C15
CONECT      C7     3 C8   C6   C12
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C10  H2
CONECT      C1     3 C2   C    H3
CONECT      C5     3 C4   C    H4
CONECT      C6     4 C7   C3   N    H5
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C6   C4   C2
CONECT      C2     3 C1   C3   H7
CONECT      CL1    1 C10
CONECT      C10    3 C9   CL1  C11
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      C      3 C1   C5   CL
CONECT      CL     1 C
CONECT      N      3 C6   C13  C30
CONECT      C13    3 N    C14  H10
CONECT      C14    3 N1   C13  H11
CONECT      C30    3 N1   N    H12
CONECT      C15    4 N1   C16  H13  H14
CONECT      C16    4 C15  C24  O    H15
CONECT      C24    3 C16  C25  C29
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  CL4  C28
CONECT      CL4    1 C27
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C24  C28  CL5
CONECT      CL5    1 C29
CONECT      O      2 C16  C17
CONECT      C17    4 O    C18  H19  H20
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C18  C22  CL3
CONECT      CL3    1 C23
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C30
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
END   
HET    85H             63
HETNAM     85H 1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlor
HETNAM   2 85H ophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
FORMUL      85H    C31 H23 Cl6 N2 O

RESIDUE   85I    115
CONECT      C1     4 C2   N    H1   H2
CONECT      O1     1 P
CONECT      O2     2 P    H3
CONECT      C2     4 C1   O    H4   H5
CONECT      C3     4 C4   O3   O6   H6
CONECT      C4     4 C3   O4   H7   H14
CONECT      C5     3 C6   O4   O5
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      N      3 C1   C    H15
CONECT      C      4 N    H16  H17  H18
CONECT      O      2 C2   P
CONECT      C9     4 C8   C10  H19  H20
CONECT      O3     2 C3   P
CONECT      O4     2 C4   C5
CONECT      O7     1 C20
CONECT      C20    3 O7   C21  O6
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C21  C23  H23  H24
CONECT      C23    4 C22  C24  H25  H26
CONECT      C24    4 C23  C25  H27  H70
CONECT      C25    4 C24  C26  H28  H69
CONECT      C26    4 C25  C27  H29  H30
CONECT      C27    4 C26  C28  H31  H32
CONECT      C28    4 C27  C29  H33  H34
CONECT      C29    4 C28  C30  H35  H36
CONECT      C30    4 C29  C31  H37  H65
CONECT      C31    4 C30  C32  H38  H66
CONECT      C32    4 C31  C34  C33  H68
CONECT      C34    4 C32  H39  H40  H41
CONECT      C33    4 C32  H42  H43  H67
CONECT      O6     2 C3   C20
CONECT      P      4 O1   O2   O    O3
CONECT      O5     1 C5
CONECT      C10    4 C9   C11  H44  H45
CONECT      C11    4 C10  C12  H46  H47
CONECT      C12    4 C11  C13  H48  H49
CONECT      C13    4 C12  C14  H50  H64
CONECT      C14    4 C13  C15  H51  H63
CONECT      C15    4 C14  C16  H52  H53
CONECT      C16    4 C15  C17  H54  H55
CONECT      C17    4 C16  C19  C18  H56
CONECT      C19    4 C17  H57  H58  H59
CONECT      C18    4 C17  H60  H61  H62
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H15    1 N
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C30
CONECT      H38    1 C31
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C10
CONECT      H45    1 C10
CONECT      H46    1 C11
CONECT      H47    1 C11
CONECT      H48    1 C12
CONECT      H49    1 C12
CONECT      H50    1 C13
CONECT      H51    1 C14
CONECT      H52    1 C15
CONECT      H53    1 C15
CONECT      H54    1 C16
CONECT      H55    1 C16
CONECT      H56    1 C17
CONECT      H57    1 C19
CONECT      H58    1 C19
CONECT      H59    1 C19
CONECT      H60    1 C18
CONECT      H61    1 C18
CONECT      H62    1 C18
CONECT      H14    1 C4
CONECT      H65    1 C30
CONECT      H66    1 C31
CONECT      H64    1 C13
CONECT      H63    1 C14
CONECT      H67    1 C33
CONECT      H68    1 C32
CONECT      H70    1 C24
CONECT      H69    1 C25
END   
HET    85I            115
HETNAM     85I [(2~{R})-2-[2-(methylamino)ethoxy-oxidanyl-phosphoryl]o
HETNAM   2 85I xy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetrade
HETNAM   3 85I canoate
FORMUL      85I    C35 H70 N O8 P

RESIDUE   85J     29
CONECT      N      3 CA   H17  H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CZ   H9
CONECT      CZ     4 NE2  CT   H10  H11
CONECT      CT     4 CZ   CI   H12  H13
CONECT      CI     4 CT   H14  H15  H16
CONECT      O1     2 C    H1
CONECT      H17    1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 NE2
CONECT      H10    1 CZ
CONECT      H11    1 CZ
CONECT      H12    1 CT
CONECT      H13    1 CT
CONECT      H14    1 CI
CONECT      H15    1 CI
CONECT      H16    1 CI
CONECT      H1     1 O1
END   
HET    85J             29
HETNAM     85J N-propyl-L-glutamine
FORMUL      85J    C8 H16 N2 O3

RESIDUE   85K     52
CONECT      N1     2 N    C1
CONECT      N12    4 C19  H31 H212 H112
CONECT      C13    3 C12  C14  C16
CONECT      C15    3 C14  C1A H123
CONECT      C17    3 C16  C18  C1A
CONECT      N      3 N1   C    C1C
CONECT      C      4 N    H2   H1   H3
CONECT      O      1 C1B
CONECT      C1     3 N1   C12  H
CONECT      C12    3 C13  C1   C1C
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C13  C17 H124
CONECT      C18    3 C17  C19  N13
CONECT      C19    4 N12  C18  H21  H11
CONECT      C1A    3 C15  C17  C1B
CONECT      C1B    3 O    C1A  N14
CONECT      C1C    3 N    C12  C1D
CONECT      C1D    3 C1C  C1E  C1M
CONECT      C1E    3 C1D  C1F  F
CONECT      C1F    3 C1E  C1G  CL
CONECT      C1G    3 C1F  C1H H126
CONECT      C1H    3 C1G  C1M  O1
CONECT      C1I    4 C1K  C1L  O1  H127
CONECT      C1K    4 C1I  C1L H114 H214
CONECT      C1L    4 C1I  C1K H213 H113
CONECT      C1M    3 C1D  C1H  C1N
CONECT      C1N    2 C1M  N15
CONECT      F      1 C1E
CONECT      N13    2 C18  N14
CONECT      N14    3 C1B  N13 H125
CONECT      N15    1 C1N
CONECT      O1     2 C1H  C1I
CONECT      CL     1 C1F
CONECT      H31    1 N12
CONECT     H212    1 N12
CONECT     H112    1 N12
CONECT     H123    1 C15
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H3     1 C
CONECT      H      1 C1
CONECT      H12    1 C14
CONECT     H124    1 C16
CONECT      H21    1 C19
CONECT      H11    1 C19
CONECT     H126    1 C1G
CONECT     H127    1 C1I
CONECT     H114    1 C1K
CONECT     H214    1 C1K
CONECT     H213    1 C1L
CONECT     H113    1 C1L
CONECT     H125    1 N14
END   
HET    85K             52
HETNAM     85K (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluor
HETNAM   2 85K ophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydropht
HETNAM   3 85K halazin-1-yl)methanaminium
FORMUL      85K    C23 H19 Cl1 F1 N6 O2 1+

RESIDUE   85M     64
CONECT      CBD    4 CBE  NBC  H1   H2
CONECT      CBE    4 CBD  CBF  H3   H4
CONECT      CBF    4 CBE  CBG  H5   H6
CONECT      CBG    4 CBF  NBC  H7   H8
CONECT      NBC    3 CBD  CBG  CBB
CONECT      CBB    4 NBC  CBA  H10  H11
CONECT      CBA    4 CBB  OAZ  H12  H13
CONECT      OAZ    2 CBA  CAW
CONECT      CAW    3 OAZ  CAX  CAV
CONECT      CAX    3 CAW  CAY  H14
CONECT      CAY    3 CAX  CAT  H15
CONECT      CAV    3 CAW  CAU  H16
CONECT      CAU    3 CAV  CAT  H17
CONECT      CAT    3 CAY  CAU  CAI
CONECT      CAI    4 CAT  OAH  CAJ  H18
CONECT      OAH    2 CAI  CAE
CONECT      CAE    3 OAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H19
CONECT      CAC    3 CAD  OAG  CAB
CONECT      OAG    2 CAC  H20
CONECT      CAB    3 CAC  CAA  H21
CONECT      CAA    3 CAB  CAF  H22
CONECT      CAF    3 CAE  CAA  CAK
CONECT      CAK    4 CAF  CAR  CAJ  H23
CONECT      CAR    4 CAK  H24  H25  H26
CONECT      CAJ    4 CAI  CAK  CAL  H27
CONECT      CAL    3 CAJ  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H28
CONECT      CAN    3 CAM  CAO  H29
CONECT      CAO    3 CAN  OAS  CAP
CONECT      OAS    2 CAO  H30
CONECT      CAP    3 CAO  CAQ  H31
CONECT      CAQ    3 CAL  CAP  H32
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBE
CONECT      H4     1 CBE
CONECT      H5     1 CBF
CONECT      H6     1 CBF
CONECT      H7     1 CBG
CONECT      H8     1 CBG
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CAX
CONECT      H15    1 CAY
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAI
CONECT      H19    1 CAD
CONECT      H20    1 OAG
CONECT      H21    1 CAB
CONECT      H22    1 CAA
CONECT      H23    1 CAK
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 CAJ
CONECT      H28    1 CAM
CONECT      H29    1 CAN
CONECT      H30    1 OAS
CONECT      H31    1 CAP
CONECT      H32    1 CAQ
END   
HET    85M             64
HETNAM     85M (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrol
HETNAM   2 85M idin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-
HETNAM   3 85M ol
FORMUL      85M    C28 H31 N1 O4

RESIDUE   85N    123
CONECT      C8     4 C7   C9   H1   H2
CONECT      C5     4 C6   C4   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      O6     2 C17  C25
CONECT      N1     4 C20  C21  C22  C23
CONECT      C2     4 C4   C1   C3   H7
CONECT      C4     4 C5   C2   H8   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C3     4 C2   H13  H14  H15
CONECT      C7     4 C8   C6   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    4 C13  C15  H28  H29
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C15  C16
CONECT      C16    4 O2   C17  H30  H31
CONECT      C17    4 O6   C16  O3   H32
CONECT      O3     2 C17  C18
CONECT      C18    4 O3   C19  H33  H34
CONECT      C19    4 C18  C20  C24  H35
CONECT      C20    4 N1   C19  H36  H37
CONECT      C21    4 N1   H38  H39  H40
CONECT      C22    4 N1   H41  H42  H43
CONECT      C23    4 N1   H44  H45  H46
CONECT      C24    3 C19  O4   O5
CONECT      O4     2 C24  H47
CONECT      O5     1 C24
CONECT      C25    3 O6   O7   C26
CONECT      O7     1 C25
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  C32  H58  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H62  H63
CONECT      C34    4 C33  C35  H64  H65
CONECT      C35    4 C34  C36  H66  H67
CONECT      C36    4 C35  C37  H68  H69
CONECT      C37    4 C36  C38  C39  H70
CONECT      C38    4 C37  H71  H72  H73
CONECT      C39    4 C37  H74  H75  H76
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C22
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C23
CONECT      H47    1 O4
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H68    1 C36
CONECT      H69    1 C36
CONECT      H70    1 C37
CONECT      H71    1 C38
CONECT      H72    1 C38
CONECT      H73    1 C38
CONECT      H74    1 C39
CONECT      H75    1 C39
CONECT      H76    1 C39
END   
HET    85N            123
HETNAM     85N [(2~{S})-2-[[(1~{R})-1,2-bis(13-methyltetradecanoyloxy)
HETNAM   2 85N ethoxy]methyl]-3-oxidanyl-3-oxidanylidene-propyl]-trime
HETNAM   3 85N thyl-azanium
FORMUL      85N    C39 H76 N O7

RESIDUE   85O     61
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  OAG
CONECT      CAD    3 CAC  CAE  NAK
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAH    4 OAG  H4   H5   H6
CONECT      CAI    3 CAE  CAJ  CAM
CONECT      CAJ    3 CAI  CAP  NAK
CONECT      CAL    4 NAK  H7   H8   H9
CONECT      CAM    4 CAI  CAN  H10  H11
CONECT      CAN    4 CAM  CAU  NAO  H12
CONECT      CAP    4 CAJ  CAR  NAO  H13
CONECT      CAQ    4 CAS  NAO  H14  H15
CONECT      CAR    4 CAP  CAT  H16  H17
CONECT      CAS    3 CAQ  CAT  CBC
CONECT      CAT    4 CAR  CAS  CAU  H18
CONECT      CAU    4 CAN  CAT  CAV  CBA
CONECT      CAV    3 CAU  OAW  OAX
CONECT      CAY    4 OAX  H19  H20  H21
CONECT      CAZ    4 NAO  H22  H23  H24
CONECT      CBA    4 CAU  OBB  H25  H26
CONECT      CBC    3 CAS  CBD  H27
CONECT      CBD    4 CBC  H28  H29  H30
CONECT      NAK    3 CAD  CAJ  CAL
CONECT      NAO    4 CAN  CAP  CAQ  CAZ
CONECT      OAG    2 CAC  CAH
CONECT      OAW    1 CAV
CONECT      OAX    2 CAV  CAY
CONECT      OBB    2 CBA  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAT
CONECT      H19    1 CAY
CONECT      H20    1 CAY
CONECT      H21    1 CAY
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CAZ
CONECT      H25    1 CBA
CONECT      H26    1 CBA
CONECT      H27    1 CBC
CONECT      H28    1 CBD
CONECT      H29    1 CBD
CONECT      H30    1 CBD
CONECT      H31    1 OBB
END   
HET    85O             61
HETNAM     85O 12-methoxy-Nb-methylvoachalotine
FORMUL      85O    C24 H31 N2 O4

RESIDUE   85P     34
CONECT      C1     3 C2   C3   O17
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C1   C4   H2
CONECT      C4     3 C3   C6   C7
CONECT      C5     3 C2   C6   H3
CONECT      C6     3 C4   C5   N24
CONECT      C7     3 C4   C8   C18
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  N24
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C15  H5
CONECT      C12    3 C10  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15 CL16
CONECT      C15    3 C11  C14  H8
CONECT     CL16    1 C14
CONECT      O17    2 C1   S21
CONECT      C18    3 C7   O19  O20
CONECT      O19    2 C18  H9
CONECT      O20    1 C18
CONECT      S21    4 O17  O22  O23  F1
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    2 C6   C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 O19
CONECT      F1     1 S21
END   
HET    85P             34
HETNAM     85P 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-c
HETNAM   2 85P arboxylic acid
FORMUL      85P    C16 H9 Cl1 F1 N1 O5 S1

RESIDUE   85Q     43
CONECT      C4     4 C5   C11  C3   H1
CONECT      C14    3 N2   C15  C19
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C11    4 C4   C12  H3   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C5   C9   H8
CONECT      C12    4 C11  C13  N1   H9
CONECT      C13    3 C12  N2   O2
CONECT      N1     3 C12  C3   C2
CONECT      N2     3 C14  C13  H10
CONECT      C3     4 C4   N1   H11  H12
CONECT      C1     4 C2   H13  H14  CL
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  CL1
CONECT      C19    3 C14  C18  H19
CONECT      C2     3 N1   C1   O1
CONECT      O1     1 C2
CONECT      O2     1 C13
CONECT      CL1    1 C18
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 N2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      CL     1 C1
END   
HET    85Q             43
HETNAM     85Q (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-ph
HETNAM   2 85Q enyl-pyrrolidine-2-carboxamide
FORMUL      85Q    C19 H18 Cl2 N2 O2

RESIDUE   85R    134
CONECT      C2     4 C3   C1   O2   H1
CONECT      C3     4 C2   C4   O3   H2
CONECT      C4     4 C3   C5   O4   H3
CONECT      C5     4 C4   C6   O5   H4
CONECT      C6     4 C5   C1   O6   H5
CONECT      CA1    3 CA2  OA1  OA2
CONECT      CA2    4 CA1  CA3  H6   H7
CONECT      CA3    4 CA2  CA4  H8   H9
CONECT      CA4    4 CA3  CA5  H10  H11
CONECT      CA5    4 CA4  CA6  H12  H13
CONECT      CA6    4 CA5  CA7  H14  H15
CONECT      CA7    4 CA6  CA8  H16  H17
CONECT      CA8    4 CA7  CA9  H18  H19
CONECT      CA9    4 CA8  CAA  H20  H21
CONECT      CAA    4 CA9  CAB  H22  H23
CONECT      CAB    4 CAA  CAC  H24  H25
CONECT      CAC    4 CAB  CAD  H26  H27
CONECT      CAD    4 CAC  CAE  H28  H29
CONECT      CAE    4 CAD  CAF  H30  H31
CONECT      CAF    4 CAE  CAG  H32  H33
CONECT      CAG    4 CAF  H34  H35  H36
CONECT      OA1    2 CA1  C9
CONECT      OA2    1 CA1
CONECT      CB1    3 CB2  OB1  OB2
CONECT      CB2    4 CB1  CB3  H37  H38
CONECT      CB3    4 CB2  CB4  H39  H40
CONECT      CB4    4 CB3  CB5  H41  H42
CONECT      CB5    4 CB4  CB6  H43  H44
CONECT      CB6    4 CB5  CB7  H45  H46
CONECT      CB7    4 CB6  CB8  H47  H48
CONECT      CB8    4 CB7  CB9  H49  H50
CONECT      CB9    4 CB8  CBA  H51  H52
CONECT      CBA    4 CB9  CBB  H53  H54
CONECT      CBB    4 CBA  CBC  H55  H56
CONECT      CBC    4 CBB  CBD  H57  H58
CONECT      CBD    4 CBC  CBE  H59  H60
CONECT      CBE    4 CBD  CBF  H61  H62
CONECT      CBF    4 CBE  CBG  H63  H64
CONECT      CBG    4 CBF  H65  H66  H67
CONECT      OB1    2 CB1  C8
CONECT      OB2    1 CB1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C1     4 C2   C6   O1   H68
CONECT      O1     2 P1   C1
CONECT      O2     2 C2   H69
CONECT      O3     2 C3   H70
CONECT      O4     2 C4   H71
CONECT      O5     2 C5   H72
CONECT      O6     2 C6   H73
CONECT      C7     4 C8   O13  H74  H75
CONECT      C8     4 OB1  C7   C9   H76
CONECT      C9     4 OA1  C8   H77  H78
CONECT      O11    2 P1   H79
CONECT      O12    1 P1
CONECT      O13    2 P1   C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 CA2
CONECT      H7     1 CA2
CONECT      H8     1 CA3
CONECT      H9     1 CA3
CONECT      H10    1 CA4
CONECT      H11    1 CA4
CONECT      H12    1 CA5
CONECT      H13    1 CA5
CONECT      H14    1 CA6
CONECT      H15    1 CA6
CONECT      H16    1 CA7
CONECT      H17    1 CA7
CONECT      H18    1 CA8
CONECT      H19    1 CA8
CONECT      H20    1 CA9
CONECT      H21    1 CA9
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAD
CONECT      H29    1 CAD
CONECT      H30    1 CAE
CONECT      H31    1 CAE
CONECT      H32    1 CAF
CONECT      H33    1 CAF
CONECT      H34    1 CAG
CONECT      H35    1 CAG
CONECT      H36    1 CAG
CONECT      H37    1 CB2
CONECT      H38    1 CB2
CONECT      H39    1 CB3
CONECT      H40    1 CB3
CONECT      H41    1 CB4
CONECT      H42    1 CB4
CONECT      H43    1 CB5
CONECT      H44    1 CB5
CONECT      H45    1 CB6
CONECT      H46    1 CB6
CONECT      H47    1 CB7
CONECT      H48    1 CB7
CONECT      H49    1 CB8
CONECT      H50    1 CB8
CONECT      H51    1 CB9
CONECT      H52    1 CB9
CONECT      H53    1 CBA
CONECT      H54    1 CBA
CONECT      H55    1 CBB
CONECT      H56    1 CBB
CONECT      H57    1 CBC
CONECT      H58    1 CBC
CONECT      H59    1 CBD
CONECT      H60    1 CBD
CONECT      H61    1 CBE
CONECT      H62    1 CBE
CONECT      H63    1 CBF
CONECT      H64    1 CBF
CONECT      H65    1 CBG
CONECT      H66    1 CBG
CONECT      H67    1 CBG
CONECT      H68    1 C1
CONECT      H69    1 O2
CONECT      H70    1 O3
CONECT      H71    1 O4
CONECT      H72    1 O5
CONECT      H73    1 O6
CONECT      H74    1 C7
CONECT      H75    1 C7
CONECT      H76    1 C8
CONECT      H77    1 C9
CONECT      H78    1 C9
xxCONECT      H79    1 O11
END   
HET    85R            134
HETNAM     85R [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~
HETNAM   2 85R {R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-p
HETNAM   3 85R hosphoryl]oxy-propyl] hexadecanoate
FORMUL      85R    C41 H79 O13 P1

RESIDUE   85S     66
CONECT      C5     3 C6   C9   N4
CONECT      C6     3 C5   N1   N10
CONECT      N1     2 C6   C2
CONECT      C7     3 C8   C12  N4
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C5   C8   C11
CONECT      C11    3 C9   N13  C16
CONECT      C12    3 C7   C23  C27
CONECT      N3     2 N4   C2
CONECT      C15    3 N14  C16  H2
CONECT      N4     3 C5   C7   N3
CONECT      C2     3 N1   N3   H3
CONECT      N10    3 C6   H4   H5
CONECT      N13    3 C11  N14  C17
CONECT      N14    2 C15  N13
CONECT      C16    3 C11  C15  H6
CONECT      C17    4 N13  C18  C22  H7
CONECT      C18    4 C17  C19  H8   H9
CONECT      C19    4 C18  O20  H10  H11
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H12  H13
CONECT      C22    4 C17  C21  H14  H15
CONECT      C23    3 C12  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  N28
CONECT      C27    3 C12  C26  H19
CONECT      N28    3 C26  C29  C33
CONECT      C29    4 N28  C30  H20  H21
CONECT      C30    4 C29  N31  H22  H23
CONECT      N31    3 C30  C32  C34
CONECT      C32    4 N31  C33  H24  H25
CONECT      C33    4 N28  C32  H26  H27
CONECT      C34    3 N31  C35  O36
CONECT      C35    4 C34  H28  H29  H30
CONECT      O36    1 C34
CONECT      H1     1 C8
CONECT      H2     1 C15
CONECT      H3     1 C2
CONECT      H4     1 N10
CONECT      H5     1 N10
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
END   
HET    85S             66
HETNAM     85S 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrro
HETNAM   2 85S lo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]etha
HETNAM   3 85S n-1-one
FORMUL      85S    C26 H30 N8 O2

RESIDUE   85T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O3B    2 PB   PG
CONECT      O2B    1 PB
CONECT      N01    1 C02
CONECT      C02    2 N01  C2'
CONECT      C2'    4 C02  C3'  C1'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      O5'    2 PA   C5'
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3B  O2B  O3A  O1B
CONECT      O1B    2 PB   H9
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H10
CONECT      O3G    2 PG   H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H13
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C6   C4   H15
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H16  H17
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT      H1     1 O2A
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 O3'
CONECT      H5     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
xxCONECT      H9     1 O1B
xxCONECT      H10    1 O2G
xxCONECT      H11    1 O3G
CONECT      H13    1 C1'
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 N4
CONECT      H17    1 N4
END   
HET    85T             45
HETNAM     85T 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydrox
HETNAM   2 85T y(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabin
HETNAM   3 85T ofuranosyl}pyrimidin-2(1H)-one
FORMUL      85T    C10 H15 N4 O13 P3

RESIDUE   85U     83
CONECT      C1     3 C11  C2   C6
CONECT      C10    3 C5   C9   H5
CONECT      C11    3 C1   O2   O3
CONECT      C12    4 O2   H9   H10  H8
CONECT      C13    3 N1   N2   O4
CONECT      C14    4 C15  N2   H12  H13
CONECT      C15    4 C14  C16  H15  H14
CONECT      C16    4 C15  C28  H17  H16
CONECT      C17    3 N3   N4   N5
CONECT      C18    3 C19  C30  H21
CONECT      C19    4 C18  C20  O7   H22
CONECT      C2     3 C1   C3   H1
CONECT      C20    4 C19  C21  O5   H23
CONECT      C21    4 C20  C22  O6   H25
CONECT      C22    4 C21  N6   O7   H27
CONECT      C23    3 N6   N7   H28
CONECT      C24    3 C25  C27  N7
CONECT      C25    3 C24  N8   N9
CONECT      C26    3 N10  N9   H31
CONECT      C27    3 C24  N10  N6
CONECT      C28    4 C16  N3   H33  H32
CONECT      C29    4 C30  N4   H34  H35
CONECT      C3     3 C2   C4   O1
CONECT      C30    3 C18  C29  H36
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C4   C8   H3
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C10  C8   H4
CONECT      N1     3 C13  C8   H7
CONECT      N10    2 C26  C27
CONECT      N2     3 C13  C14  H11
CONECT      N3     3 C17  C28  H18
CONECT      N4     3 C17  C29  H19
CONECT      N5     2 C17  H20
CONECT      N6     3 C22  C23  C27
CONECT      N7     2 C23  C24
CONECT      N8     3 C25  H30  H29
CONECT      N9     2 C25  C26
CONECT      O1     2 C3   H6
CONECT      O2     2 C11  C12
CONECT      O3     1 C11
CONECT      O4     1 C13
CONECT      O5     2 C20  H24
CONECT      O6     2 C21  H26
CONECT      O7     2 C19  C22
CONECT      H5     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H8     1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H15    1 C15
CONECT      H14    1 C15
CONECT      H17    1 C16
CONECT      H16    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H1     1 C2
CONECT      H23    1 C20
CONECT      H25    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H31    1 C26
CONECT      H33    1 C28
CONECT      H32    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H7     1 N1
CONECT      H11    1 N2
CONECT      H18    1 N3
CONECT      H19    1 N4
CONECT      H20    1 N5
CONECT      H30    1 N8
CONECT      H29    1 N8
CONECT      H6     1 O1
CONECT      H24    1 O5
CONECT      H26    1 O6
END   
HET    85U             83
HETNAM     85U methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})
HETNAM   2 85U -5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]pro
HETNAM   3 85U p-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxi
HETNAM   4 85U danyl-naphthalene-2-carboxylate
FORMUL      85U    C30 H36 N10 O7

RESIDUE   85V     54
CONECT      C4     3 C3   C5   H1
CONECT      C7     3 C6   C8   C12
CONECT      C6     3 C7   C1   C5
CONECT      C9     3 C8   C10  N15
CONECT      C20    4 C21  O19  C24  H2
CONECT      C21    4 C20  C17  O22  H3
CONECT      C8     3 C7   C9   H4
CONECT      C18    4 C17  O19  H5   H6
CONECT      C26    4 C3   C27  C28  C29
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C26  C2
CONECT      C5     3 C4   C6   H9
CONECT      C10    3 C9   C11  N13
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  CL
CONECT      CL     1 C12
CONECT      N13    3 C10  C14  H11
CONECT      C14    3 N13  N15  O16
CONECT      N15    2 C9   C14
CONECT      O16    2 C14  C17
CONECT      C17    4 C21  C18  O16  H13
CONECT      O19    2 C20  C18
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24  H14  H15
CONECT      C24    4 C20  C23  O25  H16
CONECT      O25    2 C24  H17
CONECT      C27    4 C26  C28  H18  H19
CONECT      C28    4 C26  C27  H20  H21
CONECT      C29    4 C26  O30  H22  H23
CONECT      O30    2 C29  H24
CONECT      H1     1 C4
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C8
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C5
CONECT      H10    1 C11
CONECT      H11    1 N13
CONECT      H13    1 C17
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 O25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 O30
END   
HET    85V             54
HETNAM     85V 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)
HETNAM   2 85V cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
FORMUL      85V    C23 H23 Cl1 N2 O5

RESIDUE   85X     47
CONECT      OAC    1 CAQ
CONECT      CAQ    3 OAC  NAP  CAS
CONECT      NAP    3 CAQ  CAN  H17
CONECT      CAN    4 NAP  CAR  H1   H18
CONECT      CAR    3 CAN  CAS  CAX
CONECT      CAS    3 CAQ  CAR  CAY
CONECT      CAY    3 CAS  CAT  CAZ
CONECT      CAT    3 CAY  CAI  CAV
CONECT      CAI    3 CAT  CAE  H2
CONECT      CAE    3 CAI  CAG  H3
CONECT      CAG    3 CAE  CAK  H4
CONECT      CAK    3 CAG  CAV  H5
CONECT      CAV    3 CAT  CAK  NBB
CONECT      NBB    3 CAV  CAA  CAZ
CONECT      CAA    4 NBB  H6   H7   H8
CONECT      CAZ    3 CAY  NBB  CBA
CONECT      CBA    3 CAZ  CAX  NBC
CONECT      CAX    3 CAR  CBA  CAU
CONECT      CAU    3 CAX  CAJ  CAW
CONECT      CAJ    3 CAU  CAF  H9
CONECT      CAF    3 CAJ  CAH  H10
CONECT      CAH    3 CAF  CAL  H11
CONECT      CAL    3 CAH  CAW  H12
CONECT      CAW    3 CAU  CAL  NBC
CONECT      NBC    3 CBA  CAW  CAO
CONECT      CAO    4 NBC  CAM  H13  H14
CONECT      CAM    4 CAO  CAD  H15  H16
CONECT      CAD    2 CAM  NAB
CONECT      NAB    1 CAD
CONECT      H1     1 CAN
CONECT      H2     1 CAI
CONECT      H3     1 CAE
CONECT      H4     1 CAG
CONECT      H5     1 CAK
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAJ
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAL
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 NAP
CONECT      H18    1 CAN
END   
HET    85X             47
HETSYN     85X Go 6976
HETNAM     85X 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-
HETNAM   2 85X 5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
FORMUL      85X    C24 H18 N4 O1

RESIDUE   85Y     56
CONECT      C2     3 N3   O2   N1
CONECT      C20    3 C5   O21  N22
CONECT      C24    3 C23  C25  C29
CONECT      C30    3 C26  C31  H1
CONECT      C33    3 C27  C32  H2
CONECT      C4     3 C5   O4   N3
CONECT      C5     3 C20  C4   C6
CONECT      C23    4 C24  N22  H3   H4
CONECT      C25    3 C24  C26  H5
CONECT      C26    3 C30  C25  C27
CONECT      O4     1 C4
CONECT      N3     3 C2   C4   H6
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H7
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP3  OP2  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H18
CONECT      C27    3 C33  C26  C28
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C24  C28  H20
CONECT      C31    3 C30  C32  H21
CONECT      C32    3 C33  C31  H22
CONECT      H1     1 C30
CONECT      H2     1 C33
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C25
CONECT      H6     1 N3
CONECT      H7     1 C6
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H18    1 N22
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      OP1    1 P
END   
HET    85Y             56
HETNAM     85Y 2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 
HETNAM   2 85Y 5'-(dihydrogen phosphate)
FORMUL      85Y    C21 H22 N3 O9 P1

RESIDUE   85Z     51
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F32
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    3 C8   O16  O18
CONECT      O18    1 C17
CONECT      O19    2 C13  H19
CONECT      C20    4 C9   C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  H31
CONECT      F32    1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 O19
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 O31
END   
HET    85Z             51
HETNAM     85Z (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2
HETNAM   2 85Z -oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic 
HETNAM   3 85Z acid
FORMUL      85Z    C26 H19 F1 O5

RESIDUE   860     34
CONECT      C1     3 C2   C20  C4
CONECT      C10    3 C11  C17  C9
CONECT      C11    3 C10  N12  H1
CONECT      C13    3 C8   N12  H2
CONECT      C14    3 C15  C9   H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C10  C16  H6
CONECT      C19    3 C20  C7   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C20    3 C1   C19  H10
CONECT      C3     3 C2   N6   O18
CONECT      C4     3 C1   C5   H11
CONECT      C5     3 C4   C7  CL21
CONECT      C7     3 C19  C5   H12
CONECT      C8     3 C13  C9   N6
CONECT      C9     3 C10  C14  C8
CONECT      N12    2 C11  C13
CONECT      N6     3 C3   C8   H13
CONECT      O18    1 C3
CONECT     CL21    1 C5
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C20
CONECT      H11    1 C4
CONECT      H12    1 C7
CONECT      H13    1 N6
END   
HET    860             34
HETNAM     860 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide
FORMUL      860    C17 H13 Cl1 N2 O1

RESIDUE   861     67
CONECT      O6     1 S
CONECT      S      4 O6   O5   C18  N
CONECT      O5     1 S
CONECT      C18    4 S    C19  H1   H2
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H3
CONECT      C23    3 C24  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C22  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      N      3 S    C17  C13
CONECT      C17    4 N    C16  H8   H9
CONECT      C16    4 C17  C15  H10  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 N    C14  C12  H16
CONECT      C12    3 C13  O4   O3
CONECT      O4     1 C12
CONECT      O3     2 C12  C11
CONECT      C11    4 O3   C10  H17  H18
CONECT      C10    4 C11  C9   H19  H20
CONECT      C9     4 C10  C3   H21  H22
CONECT      C3     3 C9   C2   C4
CONECT      C2     3 C3   C1   H23
CONECT      C4     3 C3   C5   H24
CONECT      C5     3 C4   O2   C6
CONECT      O2     2 C5   C8
CONECT      C8     4 O2   H25  H26  H27
CONECT      C6     3 C5   O1   C1
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   H28  H29  H30
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H31  H32  H33
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C2
CONECT      H24    1 C4
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    861             67
HETNAM     861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl
HETNAM   2 861 )piperidine-2-carboxylate
FORMUL      861    C25 H33 N1 O7 S1

RESIDUE   862     59
CONECT      N      2 C    C3
CONECT      C      3 N    N1   H1
CONECT      O      1 C13
CONECT      C1     3 C2   N1   N2
CONECT      C10    3 C11  C13  C9
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C7   H3
CONECT      C13    3 O    C10  C14
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    4 C16  C19  N2   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  N8   H12  H13
CONECT      C19    4 C15  N8   H14  H15
CONECT      C2     3 C1   C3   C4
CONECT      C20    3 C21  N8   O1
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  H18  H19  H20
CONECT      C3     3 N    C2   N4
CONECT      C4     3 C2   C5   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N5   H21
CONECT      C7     3 C12  C8   N5
CONECT      C8     3 C7   C9   H22
CONECT      C9     3 C10  C8   H23
CONECT      N1     2 C    C1
CONECT      N2     3 C1   C15  N3
CONECT      N3     2 C4   N2
CONECT      N4     3 C3   H24  H25
CONECT      N5     3 C6   C7   N6
CONECT      N6     2 N5   N7
CONECT      N7     2 C5   N6
CONECT      N8     3 C18  C19  C20
CONECT      O1     1 C20
CONECT      H1     1 C
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C6
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 N4
CONECT      H25    1 N4
END   
HET    862             59
HETNAM     862 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-tr
HETNAM   2 862 iazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl
HETNAM   3 862 ]propan-1-one
FORMUL      862    C23 H25 N9 O2

RESIDUE   863     53
CONECT      C1     4 O1   H1   H2   H3
CONECT      C10    3 C11  N2   O2
CONECT      C11    4 C10  C12  C13  C6
CONECT      C12    4 C11  H4   H5   H6
CONECT      C13    4 C11  H7   H8   H9
CONECT      C14    3 C15  C5   H10
CONECT      C15    3 C14  C2   O3
CONECT      C16    4 C17  C20  O3   H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C2     3 C15  C3   O1
CONECT      C20    4 C16  C19  H18  H19
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C14  C4   C6
CONECT      C6     3 C11  C5   N1
CONECT      C7     4 C8   C9   N2   H22
CONECT      C8     4 C7   H23  H24  H25
CONECT      C9     4 C7   H26  H27  H28
CONECT      N1     2 C6   N2
CONECT      N2     3 C10  C7   N1
CONECT      O1     2 C1   C2
CONECT      O2     1 C10
CONECT      O3     2 C15  C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C7
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C9
END   
HET    863             53
HETNAM     863 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-
HETNAM   2 863 dimethyl-2,4-dihydro-3H-pyrazol-3-one
FORMUL      863    C20 H28 N2 O3

RESIDUE   864     60
CONECT      C1     4 C2   C3   C15  H1
CONECT      C2     3 C1   O13  O14
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      O13    2 C2  HO13
CONECT      O14    1 C2
CONECT      C15    4 C1   P24 H151 H152
CONECT      P24    4 C15  C25  O34  O35
CONECT      C25    4 P24  C26  N29  H25
CONECT      C26    4 C25  C27  C28  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      N29    3 C25  C30 HN29
CONECT      C30    3 N29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  C36 H331 H332
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      C36    3 C33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HO13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN29    1 N29
CONECT     H331    1 C33
CONECT     H332    1 C33
xxCONECT     HO35    1 O35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    864             60
HETNAM     864 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYL
HETNAM   2 864 OXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]
HETNAM   3 864 PROPANOIC ACID
FORMUL      864    C22 H29 N2 O6 P1

RESIDUE   865     83
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  N05  H5
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  N43
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  C42
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C42
CONECT      C13    3 C12  C14  C28
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  O17  H13  H14
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  C19  C27
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C18  C22  C26
CONECT      C28    3 C13  C29  N32
CONECT      C29    3 C28  O30  O31
CONECT      O30    2 C29  H22
CONECT      O31    1 C29
CONECT      N32    3 C28  C33  C42
CONECT      C33    4 N32  C34  H23  H24
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  C41
CONECT      C37    4 N36  C38  H25  H26
CONECT      C38    4 C37  N39  H27  H28
CONECT      N39    3 C38  C40  H29
CONECT      C40    4 N39  C41  H31  H32
CONECT      C41    4 N36  C40  H33  H34
CONECT      C42    3 C08  C12  N32
CONECT      N43    3 C06  C44  C47
CONECT      C44    3 N43  C45  H35
CONECT      C45    3 C44  N46  H36
CONECT      N46    2 C45  C47
CONECT      C47    3 N43  N46  H37
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 O30
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 N39
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C47
END   
HET    865             83
HETNAM     865 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(nap
HETNAM   2 865 hthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethy
HETNAM   3 865 l]-1H-indole-2-carboxylic acid
FORMUL      865    C37 H36 N6 O4

RESIDUE   866     58
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C3   C17
CONECT      C3     4 N1   C4   H3   H3A
CONECT      C4     4 C3   O1   C5   C16
CONECT      O1     2 C4   HO1
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   HN2
CONECT      C6     3 N2   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   N3   H8
CONECT      N3     2 C8   N4
CONECT      N4     3 N3   C9   C10
CONECT      C9     3 C7   N4   N5
CONECT      N5     3 C9   HN5 HN5A
CONECT      C10    3 N4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C4   F2   F3   F4
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      F4     1 C16
CONECT      C17    3 N1   O3   C18
CONECT      O3     1 C17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  CL1  C20
CONECT      CL1    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  CL2
CONECT      CL2    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    866             58
HETNAM     866 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethy
HETNAM   2 866 l)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-f
HETNAM   3 866 luorophenyl)-1H-pyrazole-4-carboxamide
FORMUL      866    C23 H21 Cl2 F4 N5 O3

RESIDUE   867     85
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O1
CONECT      N1     3 C13  C8   H7
CONECT      C5     3 C6   C10  C4
CONECT      C6     3 C1   C5   H2
CONECT      C11    3 C1   O2   O3
CONECT      C12    4 O2   H9   H10  H8
CONECT      C13    3 N1   N2   O4
CONECT      C16    4 C15  C28  H17  H16
CONECT      C17    3 N3   N4   N5
CONECT      C10    3 C5   C9   H5
CONECT      C14    4 C15  N2   H13  H12
CONECT      C15    4 C16  C14  H15  H14
CONECT      C18    4 C19  C30  H21  H22
CONECT      C19    4 C18  C20  O7   H23
CONECT      C20    4 C19  C21  O5   H24
CONECT      C21    4 C20  C22  O6   H26
CONECT      C22    4 C21  N6   O7   H28
CONECT      C23    3 N6   N7   H29
CONECT      C24    3 C25  C27  N7
CONECT      C25    3 C24  N8   N9
CONECT      C26    3 N10  N9   H32
CONECT      C27    3 C24  N10  N6
CONECT      C28    4 C16  N3   H33  H34
CONECT      C29    4 C30  N4   H36  H35
CONECT      C30    4 C18  C29  H38  H37
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   H3
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C10  C8   H4
CONECT      N10    2 C26  C27
CONECT      N2     3 C13  C14  H11
CONECT      N3     3 C17  C28  H18
CONECT      N4     3 C17  C29  H19
CONECT      N5     2 C17  H20
CONECT      N6     3 C22  C23  C27
CONECT      N7     2 C23  C24
CONECT      N8     3 C25  H31  H30
CONECT      N9     2 C25  C26
CONECT      O1     2 C3   H6
CONECT      O2     2 C11  C12
CONECT      O3     1 C11
CONECT      O4     1 C13
CONECT      O5     2 C20  H25
CONECT      O6     2 C21  H27
CONECT      O7     2 C19  C22
CONECT      H1     1 C2
CONECT      H7     1 N1
CONECT      H2     1 C6
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H8     1 C12
CONECT      H17    1 C16
CONECT      H16    1 C16
CONECT      H5     1 C10
CONECT      H13    1 C14
CONECT      H12    1 C14
CONECT      H15    1 C15
CONECT      H14    1 C15
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H26    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H36    1 C29
CONECT      H35    1 C29
CONECT      H38    1 C30
CONECT      H37    1 C30
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H11    1 N2
CONECT      H18    1 N3
CONECT      H19    1 N4
CONECT      H20    1 N5
CONECT      H31    1 N8
CONECT      H30    1 N8
CONECT      H6     1 O1
CONECT      H25    1 O5
CONECT      H27    1 O6
END   
HET    867             85
HETNAM     867 methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-a
HETNAM   2 867 minopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]car
HETNAM   3 867 bamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphth
HETNAM   4 867 alene-2-carboxylate
FORMUL      867    C30 H38 N10 O7

RESIDUE   868     55
CONECT      N1     3 C2   H1   H2
CONECT      N3     3 C8   C9   H4
CONECT      C4     4 C5   S1   H5   H6
CONECT      C5     4 C4   N2   H7   H8
CONECT      C6     3 C7   O2   N2
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 N3   C7   H11  H12
CONECT      C10    4 C11  O4   C9   H13
CONECT      C13    4 C11  H14  H15  H16
CONECT      O6     2 P1   H17
CONECT      P1     4 O6   O7   O8   O5
CONECT      O7     1 P1
CONECT      O8     2 P1   H18
CONECT      O5     2 P1   C14
CONECT      C14    4 O5   C11  H19  H20
CONECT      C11    4 C10  C13  C14  C12
CONECT      C12    4 C11  H21  H22  H23
CONECT      O4     2 C10  H24
CONECT      C9     3 N3   C10  O3
CONECT      O3     1 C9
CONECT      O2     1 C6
CONECT      N2     3 C5   C6   H25
CONECT      S1     2 C4   C3
CONECT      C3     3 S1   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 N1   C3   C1   H26
CONECT      C1     4 C2   H27  H28  H29
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 N3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 O6
CONECT      H18    1 O8
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 O4
CONECT      H25    1 N2
CONECT      H26    1 C2
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C1
END   
HET    868             55
HETNAM     868 S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-b
HETNAM   2 868 utanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropan
HETNAM   3 868 ethioate
FORMUL      868    C14 H28 N3 O8 P S

RESIDUE   869     57
CONECT      O30    2 C31  C29
CONECT      C31    4 O30 H311 H312 H313
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C6
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 O30  C24  C28
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S11
CONECT      C6     3 C26  C1   C5
CONECT      C7     4 C1   H71  H72  H73
CONECT      C9     3 C15  C18  C8
CONECT      C15    3 C9   N16  O19
CONECT      C18    3 C9   N17  H18
CONECT      N16    3 C15  N17  C20
CONECT      N17    2 C18  N16
CONECT      O19    2 C15  H19
CONECT      C8     3 C2   C9   O10
CONECT      O10    1 C8
CONECT      S11    4 C5   O13  O12  C14
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C14    4 S11 H141 H142 H143
CONECT      C20    4 N16  C21  C22  C23
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C20 H231 H232 H233
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    869             57
HETSYN     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULF
HETSYN   2 869 ONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
HETNAM     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFO
HETNAM   2 869 NYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE
FORMUL      869    C23 H26 N2 O5 S1

RESIDUE   86A     62
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C36  H41
CONECT      C36    3 C37  C41  C33
CONECT      C33    4 C36  C24 H331 H332
CONECT      C24    4 C33  C30 H241 H242
CONECT      C30    3 C24  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C25 HN29
CONECT      C25    4 N29  C26  P24  H25
CONECT      C26    4 C25  C28  C27  H26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C27    4 C26 H271 H272 H273
CONECT      P24    4 C25  O34  O35  O23
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN29    1 N29
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
xxCONECT     HO35    1 O35
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    86A             62
HETNAM     86A (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY
HETNAM   2 86A {(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSP
HETNAM   3 86A HORYL]OXY}ACETIC ACID
FORMUL      86A    C22 H29 N4 O6 P1

RESIDUE   86B     39
CONECT      C01    3 C02  C06  S07
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  O11
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      S07    4 C01  O08  O09  N10
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      N10    3 S07  H5   H6
CONECT      O11    2 C04  C12
CONECT      C12    4 O11  C13  H7   H8
CONECT      C13    4 C12  C14  O16  H9
CONECT      C14    4 C13  N15  H10  H11
CONECT      N15    3 C14  C17  H12
CONECT      O16    2 C13  H14
CONECT      C17    4 N15  C18  C19  H15
CONECT      C18    4 C17  H16  H17  H18
CONECT      C19    4 C17  H19  H20  H21
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N10
CONECT      H6     1 N10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N15
CONECT      H14    1 O16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
END   
HET    86B             39
HETSYN     86B aryloxy-2-hydroxypropylammine sulfonamide
HETNAM     86B 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene
HETNAM   2 86B -1-sulfonamide
FORMUL      86B    C12 H20 N2 O4 S1

RESIDUE   86C     48
CONECT      C21    4 C5   H16  H17  H15
CONECT      C12    3 C13  C11  H6
CONECT      C13    3 C12  C8   F1
CONECT      C14    3 C15  C1   H7
CONECT      C15    3 C14  C17  S1
CONECT      C16    3 C1   S1   H8
CONECT      C17    3 C15  N5   O1
CONECT      C18    4 C19  C20  N5   H10
CONECT      C19    4 C18  O2   H11  H12
CONECT      C1     3 C14  C16  N1
CONECT      N1     3 C1   C2   N2
CONECT      S1     2 C15  C16
CONECT      C2     3 N1   C3   N3
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N2   H1
CONECT      C5     3 C21  C6   N3
CONECT      C6     3 C5   C7   N4
CONECT      C7     3 C3   C6   H2
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C12  C10  H5
CONECT      C20    4 C18  O2   H13  H14
CONECT      C8     3 C13  C9   N4
CONECT      C9     3 C10  C8   CL1
CONECT      F1     1 C13
CONECT      N2     2 N1   C4
CONECT      N3     2 C2   C5
CONECT      N4     3 C6   C8   H3
CONECT      N5     3 C17  C18  H9
CONECT      O1     1 C17
CONECT      O2     2 C19  C20
CONECT      CL1    1 C9
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H15    1 C21
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H3     1 N4
CONECT      H9     1 N5
END   
HET    86C             48
HETNAM     86C 4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,
HETNAM   2 86C 4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamid
HETNAM   3 86C e
FORMUL      86C    C21 H17 Cl1 F1 N5 O2 S1

RESIDUE   86D     38
CONECT      N1     1 C17
CONECT      C17    2 N1   C6
CONECT      C6     3 C17  C7   C5
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   O1
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   F1   C5
CONECT      F1     1 C10
CONECT      C5     3 C6   C10  H3
CONECT      O1     2 C8   C1
CONECT      C1     3 O1   C14  C2
CONECT      C14    3 C1   C15  C13
CONECT      C15    4 C14  C11  H4   H5
CONECT      C11    4 C15  F5   F2   C12
CONECT      F5     1 C11
CONECT      F2     1 C11
CONECT      C13    3 C14  C12  C4
CONECT      C12    4 C11  C13  O4   H6
CONECT      O4     2 C12  H7
CONECT      C4     3 C13  C3   S1
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      S1     4 C4   O2   O3   C16
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C16    4 S1   F3   F4   H12
CONECT      F3     1 C16
CONECT      F4     1 C16
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C5
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C12
CONECT      H7     1 O4
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H12    1 C16
END   
HET    86D             38
HETNAM     86D 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hy
HETNAM   2 86D droxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitri
HETNAM   3 86D le
FORMUL      86D    C17 H10 F5 N1 O4 S1

RESIDUE   86E     36
CONECT      C4     3 C5   N2   O1
CONECT      C14    3 C9   C13  F1
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H1
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   CL1
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C14  C12  CL2
CONECT      N1     3 C1   C2   N4
CONECT      N2     3 C4   C3   H4
CONECT      C3     3 N2   C2   C16
CONECT      N3     3 C5   C15  H5
CONECT      C1     4 N1   H6   H7   H8
CONECT      C2     3 N1   C3   H9
CONECT      O1     1 C4
CONECT      O2     1 C8
CONECT      CL1    1 C10
CONECT      CL2    1 C13
CONECT      F1     1 C14
CONECT      C15    3 C7   N3   H10
CONECT      C16    3 C3   N4   H11
CONECT      N4     2 N1   C16
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 N2
CONECT      H5     1 N3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C15
CONECT      H11    1 C16
END   
HET    86E             36
HETNAM     86E 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-
HETNAM   2 86E (1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide
FORMUL      86E    C16 H11 Cl2 F N4 O2

RESIDUE   86G     43
CONECT      C2     3 C15  O1   N3
CONECT      C4     3 C5   N3   C14
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   C12  C9
CONECT      N10    3 C9   N11  H3
CONECT      C12    3 C8   N11  H4
CONECT      C15    4 C2   C16  H5   H6
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H8
CONECT      C21    3 C16  C20  H9
CONECT      C24    4 O23  H10  H11  H12
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C9     3 C8   N10  H14
CONECT      N11    2 N10  C12
CONECT      C13    3 C7   C14  H15
CONECT      C14    3 C4   C13  H16
CONECT      C20    3 C19  C21  H17
CONECT      C22    4 C18  O23  H18  H19
CONECT      O23    2 C24  C22
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N10
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 N3
CONECT      H14    1 C9
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
END   
HET    86G             43
HETNAM     86G 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)pheny
HETNAM   2 86G l]acetamide
FORMUL      86G    C19 H19 N3 O2

RESIDUE   86H     55
CONECT      C4     3 C5   C1   C10
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   N3
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   N3   C12
CONECT      C35    4 C34  C31  H2   H3
CONECT      C34    4 C35  N33  H4   H5
CONECT      N33    3 C34  C32  H6
CONECT      C32    4 N33  C31  H8   H9
CONECT      C31    4 C35  C32  N30  H10
CONECT      N30    3 C31  C10  H11
CONECT      C10    3 C4   N30  O11
CONECT      O11    1 C10
CONECT      C9     3 C5   N8   H12
CONECT      N8     3 C9   N7   H13
CONECT      N7     2 C6   N8
CONECT      N3     2 C6   C2
CONECT      C12    3 C2   C17  C13
CONECT      C17    3 C12  C16  H14
CONECT      C16    3 C17  C15  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C16  C14  N18
CONECT      N18    3 C15  S19  H18
CONECT      S19    4 N18  O20  O21  C22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      C22    3 S19  C27  C23
CONECT      C27    3 C22  C26  H19
CONECT      C26    3 C27  C25  H20
CONECT      C25    3 C26  C24  H21
CONECT      C24    3 C25  CL1  C23
CONECT      CL1    1 C24
CONECT      C23    3 C22  C24  CL2
CONECT      CL2    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C35
CONECT      H3     1 C35
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 N33
CONECT      H8     1 C32
CONECT      H9     1 C32
CONECT      H10    1 C31
CONECT      H11    1 N30
CONECT      H12    1 C9
CONECT      H13    1 N8
CONECT      H14    1 C17
CONECT      H15    1 C16
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 N18
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C25
END   
HET    86H             55
HETNAM     86H 6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~
HETNAM   2 86H {N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyri
HETNAM   3 86H dine-4-carboxamide
FORMUL      86H    C23 H20 Cl2 N6 O3 S

RESIDUE   86I     56
CONECT      C16    3 C11  C10  H1
CONECT      C11    3 C16  C6   H2
CONECT      C10    3 C16  C5   H3
CONECT      C6     3 C11  C2   H4
CONECT      C18    3 C13  C17  H5
CONECT      C13    3 C18  C8   H6
CONECT      C12    3 C17  C7   H7
CONECT      C5     3 C10  C2   C9
CONECT      C2     3 C6   C5   C1
CONECT      C17    3 C18  C12  C21
CONECT      C8     3 C13  C7   N4
CONECT      C7     3 C12  C8   S3
CONECT      C9     3 C5   N15  N14
CONECT      C1     3 C2   N4   S3
CONECT      C27    3 C24  C29  H8
CONECT      C24    3 C27  N22  H9
CONECT      C29    3 C27  C25  C31
CONECT      C25    3 C29  C23  N28
CONECT      C23    3 C25  N26  N22
CONECT      C30    3 C32  N28  N26
CONECT      C31    4 C29  H10  H11  H12
CONECT      C34    4 C33  H13  H14  H15
CONECT      C21    4 C17  N22  H16  H17
CONECT      C32    4 C30  C33  H18  H19
CONECT      C33    4 C34  C32  H20  H21
CONECT      N4     2 C8   C1
CONECT      N15    3 C9   N20  H22
CONECT      N20    2 N15  N19
CONECT      N19    2 N20  N14
CONECT      N28    2 C25  C30
CONECT      N26    2 C23  C30
CONECT      N14    2 C9   N19
CONECT      N22    3 C24  C23  C21
CONECT      S3     2 C7   C1
CONECT      H1     1 C16
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C6
CONECT      H5     1 C18
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C27
CONECT      H9     1 C24
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 N15
END   
HET    86I             56
HETNAM     86I 6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl
HETNAM   2 86I ]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiaz
HETNAM   3 86I ole
FORMUL      86I    C25 H22 N8 S

RESIDUE   86J     20
CONECT      C11    3 C02  N10  N12
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C11  C01  N03
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N10
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  F08  C09
CONECT      F08    1 C07
CONECT      C09    3 C07  N10 H091
CONECT      N10    3 C11  C04  C09
CONECT      N12    3 C11 H122 H121
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H122    1 N12
CONECT     H121    1 N12
END   
HET    86J             20
HETNAM     86J 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
FORMUL      86J    C8 H8 F1 N3

RESIDUE   86K     48
CONECT      C2     3 C3   O1   N12
CONECT      C3     4 C2   N4   H1   H2
CONECT      C5     4 N4   H3   H4   H5
CONECT      C6     3 C7   C11  N4
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C11    3 C6   C10  H8
CONECT      C15    3 C16  C18  C14
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  N12  H11  H12
CONECT      C18    3 C15  C19  C27
CONECT      C19    3 C18  N20  H13
CONECT      C24    3 N23  C25  H14
CONECT      C27    3 C18  C22  C26
CONECT      O1     1 C2
CONECT      N4     3 C3   C5   C6
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C11  C9   H16
CONECT      N12    3 C2   C17  C13
CONECT      C13    4 N12  C14  H17  H18
CONECT      C14    3 C15  C13  H19
CONECT      N20    3 C19  C22  H20
CONECT      C22    3 C27  N20  N23
CONECT      N23    2 C24  C22
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C27  C25  H22
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C24
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 N20
CONECT      H21    1 C25
CONECT      H22    1 C26
END   
HET    86K             48
HETNAM     86K 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-
HETNAM   2 86K 3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one
FORMUL      86K    C21 H22 N4 O

RESIDUE   86L     27
CONECT      CL     1 C9
CONECT      C9     3 CL   C8   C3
CONECT      C8     3 C9   C6   H1
CONECT      C6     3 C8   C7   C5
CONECT      C7     4 C6   N    H2   H3
CONECT      N      3 C7   H4   H5
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C9   C4   O
CONECT      O      2 C3   C1
CONECT      C1     4 O    C2   C    H9
CONECT      C2     4 C1   H10  H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    86L             27
HETNAM     86L (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
FORMUL      86L    C10 H14 Cl1 N1 O1

RESIDUE   86M     34
CONECT      C10    3 C11  C9  C10A
CONECT      C11    3 C10  N1  C11A
CONECT      C12    3 C13  N1  C12A
CONECT      C13    3 C12  N2  C13A
CONECT      C14    3 C8   N1   N2
CONECT      C15    3 C6   N3  C15A
CONECT      C1     4 O1  HC1A HC1C HC1B
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   N3
CONECT      C3     3 C2   C4  HC3A
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4  HC5B  O3
CONECT      C6     3 C15  C4   O2
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8  HC7B HC7A
CONECT      C8     3 C14  C7   C9
CONECT      C9     3 C10  C8  HC9A
CONECT      N1     3 C11  C12  C14
CONECT      N2     2 C13  C14
CONECT      N3     2 C15  C2
CONECT     C10A    1 C10
CONECT     C11A    1 C11
CONECT     C12A    1 C12
CONECT     C13A    1 C13
CONECT     C15A    1 C15
CONECT     HC1A    1 C1
CONECT     HC1C    1 C1
CONECT     HC1B    1 C1
CONECT     HC3A    1 C3
CONECT     HC5B    1 C5
CONECT     HC7B    1 C7
CONECT     HC7A    1 C7
CONECT     HC9A    1 C9
CONECT      O3     1 C5
END   
HET    86M             34
HETNAM     86M 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridi
HETNAM   2 86M ne-4-carbaldehyde
FORMUL      86M    C15 H13 N3 O3

RESIDUE   86N     49
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   P
CONECT      OE2    1 CD
CONECT      C1'    3 C2'  N9   O4'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      C8     3 N7   N9   H15
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H16  H17
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C1'  C8
CONECT      O2'    2 C2'  H18
CONECT      O2P    1 P
CONECT      O3'    2 C3'  H19
CONECT      O3P    2 P    H20
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      P      4 OE1  O2P  O3P  O5'
CONECT      H1     1 C2
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H13    1 C5'
CONECT      H14    1 C5'
CONECT      H15    1 C8
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 O2'
CONECT      H19    1 O3'
CONECT      H20    1 O3P
CONECT      O      1 C
END   
HET    86N             49
HETNAM     86N (2S)-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2
HETNAM   2 86N -yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanyl
HETNAM   3 86N idene-pentanoic acid
FORMUL      86N    C15 H17 N6 O10 P

RESIDUE   86P     83
CONECT      C2A    3 N2A  N1A  N3A
CONECT      C4A    3 C5A  N3A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      N2A    3 C2A  H1   H2
CONECT      O3A    2 PA   PB
CONECT      O6A    1 C6A
CONECT      O1A    2 PA   H3
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      PC     4 O1C  O2C  O3B  O3C
CONECT      PG     4 O1G  O2G  O3C  O5E
CONECT      C1D    4 C2D  O4D  N9A  H4
CONECT      C1E    4 C2E  O4E  N9B  H5
CONECT      N1A    3 C2A  C6A  H6
CONECT      N1B    3 C2B  C6B  H7
CONECT      O1B    2 PB   H8
CONECT      O1C    1 PC
CONECT      O1G    2 PG   H9
CONECT      C2B    3 N1B  N2B  N3B
CONECT      C2D    4 C1D  O2D  C3D  H10
CONECT      C2E    4 C1E  O2E  C3E  H11
CONECT      N2B    3 C2B  H12  H13
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2C    2 PC   H14
CONECT      O2D    2 C2D  H15
CONECT      O2E    2 C2E  H16
CONECT      O2G    1 PG
CONECT      C3D    4 C2D  O3D  C4D  H17
CONECT      C3E    4 C2E  O3E  C4E  H18
CONECT      N3A    2 C2A  C4A
CONECT      N3B    2 C2B  C4B
CONECT      O3B    2 PB   PC
CONECT      O3C    2 PC   PG
CONECT      O3D    2 C3D  H19
CONECT      O3E    2 C3E  H20
CONECT      C4B    3 N3B  C5B  N9B
CONECT      C4D    4 C3D  O4D  C5D  H21
CONECT      C4E    4 C3E  O4E  C5E  H22
CONECT      O4D    2 C1D  C4D
CONECT      O4E    2 C1E  C4E
CONECT      C5B    3 C4B  C6B  N7B
CONECT      C5D    4 C4D  O5D  H23  H24
CONECT      C5E    4 C4E  O5E  H25  H26
CONECT      O5D    2 PA   C5D
CONECT      O5E    2 PG   C5E
CONECT      C6B    3 N1B  C5B  O6B
CONECT      O6B    1 C6B
CONECT      N7A    2 C5A  C8A
CONECT      N7B    2 C5B  C8B
CONECT      C8A    3 N7A  N9A  H27
CONECT      C8B    3 N7B  N9B  H28
CONECT      N9A    3 C4A  C1D  C8A
CONECT      N9B    3 C1E  C4B  C8B
CONECT      H1     1 N2A
CONECT      H2     1 N2A
xxCONECT      H3     1 O1A
CONECT      H4     1 C1D
CONECT      H5     1 C1E
CONECT      H6     1 N1A
CONECT      H7     1 N1B
xxCONECT      H8     1 O1B
xxCONECT      H9     1 O1G
CONECT      H10    1 C2D
CONECT      H11    1 C2E
CONECT      H12    1 N2B
CONECT      H13    1 N2B
xxCONECT      H14    1 O2C
CONECT      H15    1 O2D
CONECT      H16    1 O2E
CONECT      H17    1 C3D
CONECT      H18    1 C3E
CONECT      H19    1 O3D
CONECT      H20    1 O3E
CONECT      H21    1 C4D
CONECT      H22    1 C4E
CONECT      H23    1 C5D
CONECT      H24    1 C5D
CONECT      H25    1 C5E
CONECT      H26    1 C5E
CONECT      H27    1 C8A
CONECT      H28    1 C8B
END   
HET    86P             83
HETNAM     86P [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene
HETNAM   2 86P -1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy
HETNAM   3 86P -oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2
HETNAM   4 86P -azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxida
HETNAM   5 86P nyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidany
HETNAM   6 86P l-phosphoryl] hydrogen phosphate
FORMUL      86P    C20 H28 N10 O21 P4

RESIDUE   86Q     26
CONECT      C4     3 C14  C3   H1
CONECT      C14    3 C4   C5   C13
CONECT      C5     4 C14  C6   H2   H10
CONECT      C6     4 C5   C11  H3   H11
CONECT      C11    3 C6   C7   C12
CONECT      C7     3 C11  C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C12  H7
CONECT      C12    3 C11  C10  C13
CONECT      C13    3 C14  C12  N1
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   N3
CONECT      N3     3 C3   H8   H9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C5
CONECT      H11    1 C6
END   
HET    86Q             26
HETNAM     86Q 5,6-Dihydro-benzo[H]cinnolin-3-ylamine
FORMUL      86Q    C12 H11 N3

RESIDUE   86S     73
CONECT      PA     4 O1A  O2A  O5D  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O6A    1 C6A
CONECT      C6A    3 O6A  N1A  C5A
CONECT      N1A    3 C6A  C2A  H2
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A  H3   H4
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H5
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  O4D  C2D  H6
CONECT      O4D    2 C1D  C4D
CONECT      C2D    4 C1D  O2D  C3D  H7
CONECT      O2D    2 C2D  H8
CONECT      C3D    4 C2D  O3D  C4D  H9
CONECT      O3D    2 C3D  H10
CONECT      C4D    4 O4D  C3D  C5D  H11
CONECT      C5D    4 C4D  O5D  H12  H13
CONECT      O5D    2 PA   C5D
CONECT      O3A    2 PA   PG
CONECT      PG     4 O3A  O1G  O2G  O5E
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H14
CONECT      O5E    2 PG   C5E
CONECT      C5E    4 O5E  C4E  H15  H16
CONECT      C4E    4 C5E  O4E  C3E  H17
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H18
CONECT      O3E    2 C3E  H19
CONECT      C2E    4 C3E  O2E  C1E  H20
CONECT      O2E    2 C2E  H21
CONECT      C1E    4 O4E  C2E  N9B  H22
CONECT      N9B    3 C1E  C4B  C8B
CONECT      C4B    3 N9B  N3B  C5B
CONECT      N3B    2 C4B  C2B
CONECT      C2B    3 N3B  N2B  N1B
CONECT      N2B    3 C2B  H23  H24
CONECT      N1B    3 C2B  C6B  H25
CONECT      C6B    3 N1B  O6B  C5B
CONECT      O6B    1 C6B
CONECT      C5B    3 C4B  C6B  N7B
CONECT      N7B    2 C5B  C8B
CONECT      C8B    3 N9B  N7B  H26
xxCONECT      H1     1 O2A
CONECT      H2     1 N1A
CONECT      H3     1 N2A
CONECT      H4     1 N2A
CONECT      H5     1 C8A
CONECT      H6     1 C1D
CONECT      H7     1 C2D
CONECT      H8     1 O2D
CONECT      H9     1 C3D
CONECT      H10    1 O3D
CONECT      H11    1 C4D
CONECT      H12    1 C5D
CONECT      H13    1 C5D
xxCONECT      H14    1 O2G
CONECT      H15    1 C5E
CONECT      H16    1 C5E
CONECT      H17    1 C4E
CONECT      H18    1 C3E
CONECT      H19    1 O3E
CONECT      H20    1 C2E
CONECT      H21    1 O2E
CONECT      H22    1 C1E
CONECT      H23    1 N2B
CONECT      H24    1 N2B
CONECT      H25    1 N1B
CONECT      H26    1 C8B
END   
HET    86S             73
HETNAM     86S [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene
HETNAM   2 86S -1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy
HETNAM   3 86S -oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-a
HETNAM   4 86S zanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidany
HETNAM   5 86S l)oxolan-2-yl]methyl hydrogen phosphate
FORMUL      86S    C20 H26 N10 O15 P2

RESIDUE   86U     40
CONECT      O20    1 C19
CONECT      C19    3 O20  C18  C14
CONECT      C18    4 C19  C17  H1   H2
CONECT      C17    4 C18  C16  H3   H4
CONECT      C16    4 C17  N15  H5   H6
CONECT      N15    3 C16  C14  H7
CONECT      C14    4 C19  N15  C13  H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  N10  H14  H15
CONECT      N10    3 C11  C22  C09
CONECT      C22    3 N10  O23  C06
CONECT      O23    1 C22
CONECT      C06    3 C22  C05  C07
CONECT      C05    3 C06  C03  H16
CONECT      C03    3 C05  F40  C02
CONECT      F40    1 C03
CONECT      C02    3 C03  F41  C24
CONECT      F41    1 C02
CONECT      C24    3 C02  C07  H17
CONECT      C07    3 C06  C24  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N10  N08  H18
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 N15
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C05
CONECT      H17    1 C24
CONECT      H18    1 C09
END   
HET    86U             40
HETNAM     86U 6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-
HETNAM   2 86U 2-yl]propyl]quinazolin-4-one
FORMUL      86U    C16 H17 F2 N3 O2

RESIDUE   86V     65
CONECT      CBD    4 CBE  NBC  H1   H2
CONECT      CBE    4 CBD  CBH  CBF  H3
CONECT      CBH    4 CBE  H4   H5   H6
CONECT      CBF    4 CBE  CBG  H7   H8
CONECT      CBG    4 CBF  NBC  H9   H10
CONECT      NBC    3 CBD  CBG  CBB
CONECT      CBB    4 NBC  CBA  H12  H13
CONECT      CBA    4 CBB  OAZ  H14  H15
CONECT      OAZ    2 CBA  CAW
CONECT      CAW    3 OAZ  CAX  CAV
CONECT      CAX    3 CAW  CAY  H16
CONECT      CAY    3 CAX  CAT  H17
CONECT      CAV    3 CAW  CAU  H18
CONECT      CAU    3 CAV  CAT  H19
CONECT      CAT    3 CAY  CAU  CAI
CONECT      CAI    4 CAT  OAH  CAJ  H20
CONECT      OAH    2 CAI  CAE
CONECT      CAE    3 OAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H21
CONECT      CAC    3 CAD  OAG  CAB
CONECT      OAG    2 CAC  H22
CONECT      CAB    3 CAC  CAA  H23
CONECT      CAA    3 CAB  CAF  H24
CONECT      CAF    3 CAE  CAA  CAK
CONECT      CAK    3 CAF  CAR  CAJ
CONECT      CAR    4 CAK  H25  H26  H27
CONECT      CAJ    3 CAI  CAK  CAL
CONECT      CAL    3 CAJ  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H28
CONECT      CAN    3 CAM  CAO  H29
CONECT      CAO    3 CAN  OAS  CAP
CONECT      OAS    2 CAO  H30
CONECT      CAP    3 CAO  CAQ  H31
CONECT      CAQ    3 CAL  CAP  H32
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBE
CONECT      H4     1 CBH
CONECT      H5     1 CBH
CONECT      H6     1 CBH
CONECT      H7     1 CBF
CONECT      H8     1 CBF
CONECT      H9     1 CBG
CONECT      H10    1 CBG
CONECT      H12    1 CBB
CONECT      H13    1 CBB
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CAX
CONECT      H17    1 CAY
CONECT      H18    1 CAV
CONECT      H19    1 CAU
CONECT      H20    1 CAI
CONECT      H21    1 CAD
CONECT      H22    1 OAG
CONECT      H23    1 CAB
CONECT      H24    1 CAA
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 CAM
CONECT      H29    1 CAN
CONECT      H30    1 OAS
CONECT      H31    1 CAP
CONECT      H32    1 CAQ
END   
HET    86V             65
HETNAM     86V (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methy
HETNAM   2 86V lpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
FORMUL      86V    C29 H31 N1 O4

RESIDUE   86W     44
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  N14  H1
CONECT      C15    4 C10  F16  F17  F18
CONECT      C20    3 C21  C28  C19
CONECT      C21    3 C20  N23  O22
CONECT      C24    3 N23  N26  O25
CONECT      C28    4 C20  H2   H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  O08
CONECT      C07    3 C02  C06  H10
CONECT      C09    3 C10  N14  O08
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C19    3 C20  C03  N26
CONECT      C27    4 N26  H13  H14  H15
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      N14    2 C13  C09
CONECT      N23    3 C21  C24  H16
CONECT      N26    3 C24  C19  C27
CONECT      O08    2 C06  C09
CONECT      O22    1 C21
CONECT      O25    1 C24
CONECT      H1     1 C13
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 N23
END   
HET    86W             44
HETSYN     86W Tavapadon
HETNAM     86W 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-
HETNAM   2 86W 2-yl]oxy-phenyl]pyrimidine-2,4-dione
FORMUL      86W    C19 H16 F3 N3 O3

RESIDUE   86X     40
CONECT      C12    4 C13  N11  H1   H2
CONECT      C14    4 C15  C13  H3   H4
CONECT      C15    4 C14  C20  N16  H5
CONECT      C17    4 C18  N16  H6   H7
CONECT      C20    3 C15  O21  C19
CONECT      O21    1 C20
CONECT      C19    4 C20  C18  H8   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      N16    3 C15  C17  H12
CONECT      C13    4 C12  C14  H14  H15
CONECT      N11    3 C12  C22  C10
CONECT      C22    3 N11  O23  C06
CONECT      O23    1 C22
CONECT      C06    3 C22  C05  C07
CONECT      C05    3 C06  C03  H16
CONECT      C03    3 C05  CL4  C02
CONECT      CL4    1 C03
CONECT      C02    3 C03  F01  C08
CONECT      F01    1 C02
CONECT      C08    3 C02  C07  H17
CONECT      C07    3 C06  C08  N09
CONECT      N09    2 C07  C10
CONECT      C10    3 N11  N09  H18
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 N16
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C05
CONECT      H17    1 C08
CONECT      H18    1 C10
END   
HET    86X             40
HETNAM     86X 6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiper
HETNAM   2 86X idin-2-yl]propyl]quinazolin-4-one
FORMUL      86X    C16 H17 Cl1 F1 N3 O2

RESIDUE   86Y     65
CONECT      CBD    4 CBE  NBC  H1   H2
CONECT      CBE    4 CBD  CBH  CBF  H3
CONECT      CBH    4 CBE  H4   H5   H6
CONECT      CBF    4 CBE  CBG  H7   H8
CONECT      CBG    4 CBF  NBC  H9   H10
CONECT      NBC    3 CBD  CBG  CBB
CONECT      CBB    4 NBC  CBA  H12  H13
CONECT      CBA    4 CBB  OAZ  H14  H15
CONECT      OAZ    2 CBA  CAW
CONECT      CAW    3 OAZ  CAX  CAV
CONECT      CAX    3 CAW  CAY  H16
CONECT      CAY    3 CAX  CAT  H17
CONECT      CAV    3 CAW  CAU  H18
CONECT      CAU    3 CAV  CAT  H19
CONECT      CAT    3 CAY  CAU  CAH
CONECT      CAH    4 CAT  OAG  CAI  H20
CONECT      OAG    2 CAH  CAE
CONECT      CAE    3 OAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H21
CONECT      CAC    3 CAD  OAL  CAB
CONECT      OAL    2 CAC  H22
CONECT      CAB    3 CAC  CAA  H23
CONECT      CAA    3 CAB  CAF  H24
CONECT      CAF    3 CAE  CAA  CAJ
CONECT      CAJ    3 CAF  CAK  CAI
CONECT      CAK    4 CAJ  H25  H26  H27
CONECT      CAI    3 CAH  CAJ  CAM
CONECT      CAM    3 CAI  CAN  CAR
CONECT      CAN    3 CAM  CAO  H28
CONECT      CAO    3 CAN  CAP  H29
CONECT      CAP    3 CAO  OAS  CAQ
CONECT      OAS    2 CAP  H30
CONECT      CAQ    3 CAP  CAR  H31
CONECT      CAR    3 CAM  CAQ  H32
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBE
CONECT      H4     1 CBH
CONECT      H5     1 CBH
CONECT      H6     1 CBH
CONECT      H7     1 CBF
CONECT      H8     1 CBF
CONECT      H9     1 CBG
CONECT      H10    1 CBG
CONECT      H12    1 CBB
CONECT      H13    1 CBB
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CAX
CONECT      H17    1 CAY
CONECT      H18    1 CAV
CONECT      H19    1 CAU
CONECT      H20    1 CAH
CONECT      H21    1 CAD
CONECT      H22    1 OAL
CONECT      H23    1 CAB
CONECT      H24    1 CAA
CONECT      H25    1 CAK
CONECT      H26    1 CAK
CONECT      H27    1 CAK
CONECT      H28    1 CAN
CONECT      H29    1 CAO
CONECT      H30    1 OAS
CONECT      H31    1 CAQ
CONECT      H32    1 CAR
END   
HET    86Y             65
HETNAM     86Y (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methy
HETNAM   2 86Y lpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
FORMUL      86Y    C29 H31 N1 O4

RESIDUE   86Z     15
CONECT      B02    3 C03  O01  O09
CONECT      C03    3 B02  C04  N08
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  N08  H4
CONECT      N08    2 C03  C07
CONECT      O01    2 B02  H5
CONECT      O09    2 B02  H6
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 O01
CONECT      H6     1 O09
END   
HET    86Z             15
HETSYN     86Z 2-Pyridineboronic acid; Pyridine-2-boronic acid
HETNAM     86Z pyridin-2-ylboronic acid
FORMUL      86Z    C5 H6 B N O2

RESIDUE   870     45
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C    C4   CL1
CONECT      S      4 C4   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C6   HN
CONECT      C6     3 N    N1   O3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C7   C11  O3
CONECT      O3     2 C6   C12
CONECT      CL2    1 C2
CONECT      CL1    1 C5
CONECT      O4     2 C9   C13
CONECT      C13    4 O4  H131 H132 H133
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C16  N2
CONECT      C16    3 C19  C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C14  C17  H18
CONECT      N2     3 C19 HN21 HN22
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    870             45
HETNAM     870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5
HETNAM   2 870 -DICHLOROBENZENESULFONAMIDE
FORMUL      870    C20 H15 Cl2 N3 O4 S1

RESIDUE   871     44
CONECT      C23    3 C18  C22  C24
CONECT      C17    4 C18  N16  H1   H2
CONECT      C20    3 C19  C21  H3
CONECT      C12    2 C11  N13
CONECT      C14    3 C06  O15  N16
CONECT      C11    4 C12  C10  H4   H5
CONECT      C18    3 C23  C17  C19
CONECT      C19    3 C20  C18  H6
CONECT      C21    3 C20  C22  H7
CONECT      N13    1 C12
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C04  H11
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    3 C02  C05  C10
CONECT      C05    3 C04  C06  H15
CONECT      C06    3 C14  C05  C07
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H16
CONECT      C09    3 C07  C10  H17
CONECT      C10    3 C11  C04  C09
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  C24
CONECT      C22    3 C23  C21  H18
CONECT      C24    4 C23  N16  H19  H20
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C05
CONECT      H16    1 O08
CONECT      H17    1 C09
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
END   
HET    871             44
HETSYN     871 [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(p
HETSYN   2 871 ropan-2-yl)phenyl]acetonitrile
HETNAM     871 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphen
HETNAM   2 871 yl)acetonitrile
FORMUL      871    C20 H20 N2 O2

RESIDUE   872     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F41
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C30
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O39
CONECT      C30    4 N19  C29  C37  H30
CONECT      C37    4 C30  C42 H371 H372
CONECT      O39    1 C29
CONECT      F41    1 C6
CONECT      C42    4 C37  F45  F46  F47
CONECT      F45    1 C42
CONECT      F46    1 C42
CONECT      F47    1 C42
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    872             47
HETNAM     872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]
HETNAM   2 872 -3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
FORMUL      872    C17 H19 F6 N3 O2

RESIDUE   873     43
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  C15  H2
CONECT      O18    1 C17
CONECT      C17    3 C12  O18  N08
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C11  C15  H4
CONECT      N10    2 C11  C09
CONECT      C09    3 N10  N08  H5
CONECT      N08    3 C17  C09  C07
CONECT      C07    4 N08  C06  H6   H7
CONECT      C06    4 C07  O19  C05  H8
CONECT      O19    2 C06  H9
CONECT      C05    4 C06  C04  H10  H11
CONECT      C04    4 C05  N03  C20  H12
CONECT      N03    3 C04  C02  H13
CONECT      C02    4 N03  C01  H15  H16
CONECT      C20    4 C04  O22  C21  H17
CONECT      O22    2 C20  H18
CONECT      C21    4 C20  C01  H19  H20
CONECT      C01    4 C02  C21  H21  H22
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C09
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C06
CONECT      H9     1 O19
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C04
CONECT      H13    1 N03
CONECT      H15    1 C02
CONECT      H16    1 C02
CONECT      H17    1 C20
CONECT      H18    1 O22
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C01
CONECT      H22    1 C01
END   
HET    873             43
HETNAM     873 3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]
HETNAM   2 873 propyl]quinazolin-4-one
FORMUL      873    C16 H21 N3 O3

RESIDUE   874     45
CONECT      C24    4 C23  N16  H1   H2
CONECT      C23    3 C24  C22  C18
CONECT      C22    3 C23  C21  H3
CONECT      C17    4 N16  C18  H4   H5
CONECT      C20    3 C21  C19  H6
CONECT      C14    3 N16  C06  O15
CONECT      C10    3 C04  C09  O11
CONECT      N16    3 C24  C17  C14
CONECT      C21    3 C22  C20  H7
CONECT      C19    3 C20  C18  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  C04  H12
CONECT      C03    4 C02  H13  H14  H15
CONECT      C04    3 C10  C02  C05
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C14  C05  C07
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H17
CONECT      C09    3 C10  C07  C12
CONECT      O11    2 C10  H18
CONECT      C12    4 C09  O13  H19  H20
CONECT      O13    2 C12  H21
CONECT      O15    1 C14
CONECT      C18    3 C23  C17  C19
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C22
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C19
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 O08
CONECT      H18    1 O11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 O13
END   
HET    874             45
HETSYN     874 (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxy
HETSYN   2 874 methyl)-5-(propan-2-yl)phenyl]methanone
HETNAM     874 (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(iso
HETNAM   2 874 indolin-2-yl)methanone
FORMUL      874    C19 H21 N1 O4

RESIDUE   875     62
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    2 PA   H1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  H8
CONECT      C1B    4 O4B  C2B  N9A  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H11  H12
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H13
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N10    3 C1'  H14  H15
CONECT      C1'    4 N10  C2'  H17  H18
CONECT      C2'    4 C1'  O2'  C3'  H19
CONECT      O2'    2 C2'  H20
CONECT      C3'    4 C2'  O3'  C4'  H21
CONECT      O3'    2 C3'  H22
CONECT      C4'    4 C3'  O4'  C5'  H23
CONECT      O4'    2 C4'  H24
CONECT      C5'    4 C4'  O5'  H25  H26
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H27
CONECT      O3P    2 PA   P
xxCONECT      H1     1 O1A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 O2B
CONECT      H9     1 C1B
CONECT      H10    1 C8A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C2A
CONECT      H14    1 N10
CONECT      H15    1 N10
CONECT      H17    1 C1'
CONECT      H18    1 C1'
CONECT      H19    1 C2'
CONECT      H20    1 O2'
CONECT      H21    1 C3'
CONECT      H22    1 O3'
CONECT      H23    1 C4'
CONECT      H24    1 O4'
CONECT      H25    1 C5'
CONECT      H26    1 C5'
xxCONECT      H27    1 O2P
END   
HET    875             62
HETNAM     875 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 875 oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-
HETNAM   3 875 azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
FORMUL      875    C15 H26 N6 O13 P2

RESIDUE   876     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   P26
CONECT      C4     3 C3   C5   P69
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H71 H72A
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C9   C16  H10
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12 H131 H132 H133
CONECT      O14    1 C12
CONECT      O15    1 C9
CONECT      C16    4 N10  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 C16  N21  O25
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    3 C23  C27  C31
CONECT      O25    1 C22
CONECT      P26    4 C3   O73  O74  O75
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      C32    3 C29  C59  C63
CONECT      C59    3 C32  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C32  C62  H63
CONECT      P69    4 C4   O70  O71  O72
CONECT      O70    2 P69  H70
CONECT      O71    1 P69
CONECT      O72    2 P69  H72
CONECT      O73    1 P26
CONECT      O74    2 P26  H74
CONECT      O75    2 P26  H75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT     H72A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
xxCONECT      H70    1 O70
xxCONECT      H72    1 O72
xxCONECT      H74    1 O74
xxCONECT      H75    1 O75
END   
HET    876             79
HETSYN     876 RU83876
HETNAM     876 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 876 YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE
FORMUL      876    C30 H35 N3 O9 P2

RESIDUE   877     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O22
CONECT      C6     3 C1   C5   BR
CONECT      C9     4 C3   C10  H91  H92
CONECT      C10    3 C9   N13  O15
CONECT      N13    3 C10  C14 HN13
CONECT      C14    3 N13  N16  C20
CONECT      O15    1 C10
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  C18  O36
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C18  C20  N33
CONECT      C20    3 C14  C19  H20
CONECT      O22    2 C5   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      N33    3 C19 H331 H332
CONECT      C34    2 C18  N1
CONECT      O36    2 C17  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      BR     1 C6
CONECT      N1     1 C34
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN13    1 N13
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    877             46
HETNAM     877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5
HETNAM   2 877 -DIMETHOXYPHENYL)ACETAMIDE
FORMUL      877    C18 H19 Br1 N4 O4

RESIDUE   878     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   I19
CONECT      C10    3 C4   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      I19    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H18    1 O18
END   
HET    878             22
HETSYN     878 NOVO NORDISK A/S COMPOUND
HETNAM     878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      878    C9 H6 I1 N1 O5

RESIDUE   879     53
CONECT      C1     3 C2   C4   H1
CONECT      N1     2 C14  C16
CONECT      O1     2 C19  C20
CONECT      CL1    1 C21
CONECT      C2     3 C1   C9   H2
CONECT      N2     2 C15  C16
CONECT      C3     3 C12  C13  H3
CONECT      N3     2 C24  C25
CONECT      C4     3 C1   C18  H4
CONECT      N4     3 C22  C23  C26
CONECT      C5     3 C7   C17  H5
CONECT      N5     3 C25  HN5 HN5A
CONECT      C6     3 C8   C17  H6
CONECT      C7     3 C5   C19  H7
CONECT      C8     3 C6   C19  H8
CONECT      C9     3 C2   C21  H9
CONECT      C10    3 C11  C22  H10
CONECT      C11    3 C10  C23  H11
CONECT      C12    3 C3   C24  H12
CONECT      C13    3 C3   C25  H13
CONECT      C14    3 N1   C20  H14
CONECT      C15    3 N2   C20  H15
CONECT      C16    3 N1   N2   H16
CONECT      C17    3 C5   C6   C22
CONECT      C18    3 C4   C21  C23
CONECT      C19    3 O1   C7   C8
CONECT      C20    3 O1   C14  C15
CONECT      C21    3 CL1  C9   C18
CONECT      C22    3 N4   C10  C17
CONECT      C23    3 N4   C11  C18
CONECT      C24    3 N3   C12  C26
CONECT      C25    3 N3   N5   C13
CONECT      C26    4 N4   C24  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    879             53
HETNAM     879 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-
HETNAM   2 879 1H-pyrrol-1-yl}methyl)pyridin-2-amine
FORMUL      879    C26 H20 Cl1 N5 O1

RESIDUE   87A    125
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C4   N1
CONECT      C3     3 N1   S1   H4
CONECT      C4     3 C2   C5   S1
CONECT      C5     3 C4   C6   C49
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C11    4 C10  C12  N3   H8
CONECT      C13    4 C14  C12  O2   H9
CONECT      C14    4 C13  N3   H10  H11
CONECT      C15    3 C16  N3   O3
CONECT      C16    4 C15  C21  N4   H12
CONECT      C18    4 C19  C17  F1   C20
CONECT      C19    4 C18  C20  H13  H14
CONECT      C21    4 C16  C23  C24  C22
CONECT      C23    4 C21  H15  H16  H17
CONECT      C24    4 C21  H18  H19  H20
CONECT      C25    3 C8   O5   C49
CONECT      C26    4 O5   C27  H21  H22
CONECT      C28    3 O6   C29  C48
CONECT      C30    3 C31  C29  H23
CONECT      C31    3 C30  C32  C47
CONECT      C33    4 C34  N5   H24  H25
CONECT      C34    4 C33  N6   H26  H27
CONECT      C35    3 C36  N6   C44
CONECT      C36    3 C35  C37  H28
CONECT      C37    3 C36  C38  N7
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  C40  H29
CONECT      C41    3 C40  C42  H30
CONECT      N1     2 C2   C3
CONECT      S1     2 C3   C4
CONECT      C8     3 C7   C25  C9
CONECT      C9     4 C8   N2   H32  H33
CONECT      N2     3 C9   C10  H34
CONECT      C10    3 C11  N2   O1
CONECT      O1     1 C10
CONECT      C12    4 C11  C13  H35  H36
CONECT      O2     2 C13  H37
CONECT      N3     3 C11  C14  C15
CONECT      O3     1 C15
CONECT      N4     3 C16  C17  H38
CONECT      C17    3 C18  N4   O4
CONECT      O4     1 C17
CONECT      F1     1 C18
CONECT      C20    4 C18  C19  H39  H40
CONECT      C22    4 C21  H41  H42  H43
CONECT      O5     2 C25  C26
CONECT      C27    4 C26  O6   H44  H45
CONECT      O6     2 C28  C27
CONECT      C29    3 C28  C30  H46
CONECT      C32    4 C31  N5   H47  H48
CONECT      N5     3 C33  C32  C46
CONECT      N6     3 C34  C35  C45
CONECT      C40    3 C39  C41  H50
CONECT      C42    3 C41  C43  H51
CONECT      C43    3 C38  C42  O7
CONECT      O7     2 C43  H52
CONECT      N7     2 C37  N8
CONECT      N8     2 N7   C44
CONECT      C44    3 C35  N8   N9
CONECT      N9     3 C44  H53  H54
CONECT      C45    4 N6   C46  H55  H56
CONECT      C46    4 N5   C45  H57  H58
CONECT      C47    3 C31  C48  H59
CONECT      C48    3 C28  C47  H60
CONECT      C49    3 C5   C25  H61
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C30
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C36
CONECT      H29    1 C39
CONECT      H30    1 C41
CONECT      H32    1 C9
CONECT      H33    1 C9
CONECT      H34    1 N2
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 O2
CONECT      H38    1 N4
CONECT      H39    1 C20
CONECT      H40    1 C20
CONECT      H41    1 C22
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C27
CONECT      H45    1 C27
CONECT      H46    1 C29
CONECT      H47    1 C32
CONECT      H48    1 C32
CONECT      H50    1 C40
CONECT      H51    1 C42
CONECT      H52    1 O7
CONECT      H53    1 N9
CONECT      H54    1 N9
CONECT      H55    1 C45
CONECT      H56    1 C45
CONECT      H57    1 C46
CONECT      H58    1 C46
CONECT      H59    1 C47
CONECT      H60    1 C48
CONECT      H61    1 C49
END   
HET    87A            125
HETSYN     87A ACBi1
HETNAM     87A N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4
HETNAM   2 87A R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazi
HETNAM   3 87A n-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methy
HETNAM   4 87A l-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinami
HETNAM   5 87A de
FORMUL      87A    C49 H58 F N9 O7 S

RESIDUE   87C     45
CONECT      N10    2 C11  C09
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  H1   H2
CONECT      C14    4 C13  C15  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C16    4 C11  C15  H7   H8
CONECT      O18    1 C17
CONECT      C17    3 C12  O18  N08
CONECT      C09    3 N10  N08  H9
CONECT      N08    3 C17  C09  C07
CONECT      C07    4 N08  C06  H10  H11
CONECT      C06    3 C07  O19  C05
CONECT      O19    1 C06
CONECT      C05    4 C06  C04  H12  H13
CONECT      C04    4 C05  C20  N03  H14
CONECT      C20    4 C04  O22  C21  H15
CONECT      O22    2 C20  H16
CONECT      C21    4 C20  C01  H17  H18
CONECT      C01    4 C21  C02  H19  H20
CONECT      C02    4 C01  N03  H21  H22
CONECT      N03    3 C04  C02  H23
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C09
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C04
CONECT      H15    1 C20
CONECT      H16    1 O22
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C01
CONECT      H20    1 C01
CONECT      H21    1 C02
CONECT      H22    1 C02
CONECT      H23    1 N03
END   
HET    87C             45
HETNAM     87C 3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]
HETNAM   2 87C propyl]-5,6,7,8-tetrahydroquinazolin-4-one
FORMUL      87C    C16 H23 N3 O3

RESIDUE   87D     48
CONECT      C4     3 C5   C3   H30
CONECT      C5     3 C4   N6   O9
CONECT      C7     3 C10  C14  C2
CONECT      C8     4 N6   H31  H32  H33
CONECT      C10    3 C7   C11  O15
CONECT      C13    3 C12  C14  N16
CONECT      C17    3 C22  C18  O15
CONECT      C20    3 C21  C19  H40
CONECT      C21    3 C20  C22  H41
CONECT      C22    3 C17  C21  H42
CONECT      C24    4 O23  H43  H44  H45
CONECT      C28    4 S25  H48  H47  H46
CONECT      C19    3 C20  C18  H39
CONECT      C12    3 C13  C11  H35
CONECT      C18    3 C17  C19  H38
CONECT      C11    3 C10  C12  H34
CONECT      C14    3 C7   C13  H36
CONECT      C1     3 C2   N6   H29
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   O23
CONECT      N6     3 C5   C8   C1
CONECT      N16    3 C13  S25  H37
CONECT      O9     1 C5
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      O15    2 C10  C17
CONECT      O23    2 C24  C3
CONECT      S25    4 C28  N16  O26  O27
CONECT      H30    1 C4
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H40    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H48    1 C28
CONECT      H47    1 C28
CONECT      H46    1 C28
CONECT      H39    1 C19
CONECT      H35    1 C12
CONECT      H38    1 C18
CONECT      H34    1 C11
CONECT      H36    1 C14
CONECT      H29    1 C1
CONECT      H37    1 N16
END   
HET    87D             48
HETNAM     87D N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)
HETNAM   2 87D -4-phenoxyphenyl]methanesulfonamide
FORMUL      87D    C20 H20 N2 O5 S1

RESIDUE   87E     86
CONECT      N1     3 C2   C1   H1
CONECT      C2     3 N1   O2   N2
CONECT      O2     1 C2
CONECT      N3     3 C14  C19  H2
CONECT      C4     3 C1   C3   H3
CONECT      O4     2 C6   H4
CONECT      C5     4 C6   N2   O3   H5
CONECT      C6     4 O4   C5   C7   H6
CONECT      P1     4 O6   O7   O8   O9
CONECT      P2     4 O7   O10  O11  O12
CONECT      C1     3 N1   C4   O1
CONECT      O1     1 C1
CONECT      N2     3 C2   C5   C3
CONECT      C3     3 C4   N2   H7
CONECT      O3     2 C5   C8
CONECT      N4     3 C17  C21  H8
CONECT      O5     2 C7   H9
CONECT      O6     2 P1   C9
CONECT      C7     4 C6   O5   C8   H10
CONECT      O7     2 P1   P2
CONECT      C8     4 O3   C7   C9   H11
CONECT      O8     1 P1
CONECT      C9     4 O6   C8   H12  H13
CONECT      O9     2 P1   H14
CONECT      C10    4 O12  O13  C14  H15
CONECT      O10    2 P2   H16
CONECT      C11    4 C12  O13  C15  H17
CONECT      O11    1 P2
CONECT      C12    4 C11  C13  O15  H18
CONECT      O12    2 P2   C10
CONECT      C13    4 C12  C14  O14  H19
CONECT      O13    2 C10  C11
CONECT      C14    4 N3   C10  C13  H20
CONECT      O14    2 C13  C16
CONECT      C15    4 C11  O16  H21  H22
CONECT      O15    2 C12  H23
CONECT      C16    4 O14  C17  C18  H24
CONECT      O16    2 C15  H25
CONECT      C17    3 N4   C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C16  H26  H27  H28
CONECT      O18    1 C19
CONECT      C19    3 N3   O18  C20
CONECT      O19    2 C22  H29
CONECT      C20    4 C19  H30  H31  H32
CONECT      O20    1 C22
CONECT      C21    4 N4   C22  C23  H33
CONECT      O21    2 C23  H34
CONECT      C22    3 O19  O20  C21
CONECT      C23    4 C21  O21  H35  H36
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C3
CONECT      H8     1 N4
CONECT      H9     1 O5
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
xxCONECT      H14    1 O9
CONECT      H15    1 C10
xxCONECT      H16    1 O10
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 O15
CONECT      H24    1 C16
CONECT      H25    1 O16
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 O19
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 O21
CONECT      H35    1 C23
CONECT      H36    1 C23
END   
HET    87E             86
HETSYN     87E Uridine-5'-diphosphate-n-acetylmuramoyl-L-Serine
HETNAM     87E (2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,
HETNAM   2 87E 3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-
HETNAM   3 87E bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ox
HETNAM   4 87E y-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-
HETNAM   5 87E oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid
FORMUL      87E    C23 H36 N4 O21 P2

RESIDUE   87F     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 N1   N2   H4
CONECT      C6     3 C1   C5   N1
CONECT      O2     1 C13
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C6   C4   C8
CONECT      O1     1 C8
CONECT      C8     3 C5   O1   N2
CONECT      N1     2 C7   C6
CONECT      N2     3 C7   C8   C9
CONECT      C9     4 N2   C10  H6   H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C11  N3   C13  H12
CONECT      N3     3 C12  C16  H13
CONECT      C16    4 N3   C15  H15  H16
CONECT      C13    3 O2   C12  C14
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C16  C14  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N3
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
END   
HET    87F             40
HETNAM     87F 3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazo
HETNAM   2 87F lin-4-one
FORMUL      87F    C16 H19 N3 O2

RESIDUE   87G     51
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C8   C11  H5
CONECT      C6     3 C15  C14  H6
CONECT      C7     3 C9   N23  H7
CONECT      C8     3 C5   C9   C12
CONECT      C10    3 C17  C9   C16
CONECT      C13    3 C15  C3   O29
CONECT      C15    3 C6   C13  F31
CONECT      C17    3 C10  C18  H17
CONECT      C20    4 C22  H8   H9   H10
CONECT      C21    4 N23  H11  H12  H13
CONECT      C22    4 C20  S32  H14  H15
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C12  H2
CONECT      C3     3 C4   C13  H3
CONECT      C9     3 C7   C8   C10
CONECT      C11    3 C5   C1   N25
CONECT      C12    3 C8   C2   O29
CONECT      C14    3 C4   C6   F30
CONECT      C16    3 C10  C19  N23
CONECT      C18    3 C17  N24  H18
CONECT      C19    3 C16  N24  O26
CONECT      N23    3 C7   C21  C16
CONECT      N24    3 C18  C19  H24
CONECT      N25    3 C11  S32  H25
CONECT      O26    1 C19
CONECT      O27    1 S32
CONECT      O28    1 S32
CONECT      O29    2 C13  C12
CONECT      F30    1 C14
CONECT      F31    1 C15
CONECT      S32    4 C22  N25  O27  O28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT      H24    1 N24
CONECT      H25    1 N25
END   
HET    87G             51
HETNAM     87G N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydr
HETNAM   2 87G o-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamid
HETNAM   3 87G e
FORMUL      87G    C22 H19 F2 N3 O4 S1

RESIDUE   87H     37
CONECT      C2     4 C1   C21  C3   H1
CONECT      C4     3 C5   C1   H2
CONECT      C5     3 C4   C7   F22
CONECT      C7     3 C5   C19  H3
CONECT      C8     3 C13  C9   N6
CONECT      C10    3 C11  C17  C9
CONECT      C11    3 C10  N12  H4
CONECT      C14    3 C15  C9   H5
CONECT      C16    3 C17  C15  H6
CONECT      C17    3 C10  C16  H7
CONECT      C1     3 C2   C4   C20
CONECT      C13    3 C8   N12  H8
CONECT      C15    3 C14  C16  H9
CONECT      C19    3 C7   C20  H10
CONECT      C20    3 C1   C19  H11
CONECT      C21    4 C2   H12  H13  H14
CONECT      C3     3 C2   N6   O18
CONECT      C9     3 C8   C10  C14
CONECT      F22    1 C5
CONECT      N12    2 C11  C13
CONECT      N6     3 C8   C3   H15
CONECT      O18    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N6
END   
HET    87H             37
HETNAM     87H (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
FORMUL      87H    C18 H15 F1 N2 O1

RESIDUE   87J     63
CONECT      C07    3 C08  C06 H071
CONECT      C15    3 C14  C06 H151
CONECT      C21    3 C20  C22 H211
CONECT      C39    3 C38  C30 H391
CONECT      C20    3 C21  C19 H201
CONECT      C08    3 C07  C09 H081
CONECT      C14    3 C15  C09 H141
CONECT      C38    3 C39  C33 H381
CONECT      C41    3 C18  C22 H411
CONECT      C31    3 C30  N32 H311
CONECT      C29    3 C24  N28 H291
CONECT      C27    3 N28  N25 H271
CONECT      C18    3 C41  C19  C16
CONECT      C06    3 C07  C15  C05
CONECT      C05    3 C06  C16  C03
CONECT      C22    3 C21  C41  C23
CONECT      C30    3 C39  C31  C23
CONECT      C19    3 C20  C18  N04
CONECT      C09    3 C08  C14  S10
CONECT      C16    3 C18  C05 CL17
CONECT      C33    3 C38  C34  N32
CONECT      C24    3 C29  C23  N25
CONECT      C03    3 C05  N04  O02
CONECT      C26    4 N25 H263 H262 H261
CONECT      C01    4 O02 H011 H012 H013
CONECT      C11    4 S10  H3   H4   H5
CONECT      C23    4 C22  C30  C24  O40
CONECT      C34    4 C33  F35  F36  F37
CONECT      N28    2 C29  C27
CONECT      N32    2 C31  C33
CONECT      N04    2 C19  C03
CONECT      N25    3 C27  C24  C26
CONECT      O12    1 S10
CONECT      O13    1 S10
CONECT      O40    2 C23 H401
CONECT      O02    2 C03  C01
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      S10    4 C09  C11  O12  O13
CONECT     CL17    1 C16
CONECT     H071    1 C07
CONECT     H151    1 C15
CONECT     H211    1 C21
CONECT     H391    1 C39
CONECT     H201    1 C20
CONECT     H081    1 C08
CONECT     H141    1 C14
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H311    1 C31
CONECT     H291    1 C29
CONECT     H271    1 C27
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H401    1 O40
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
END   
HET    87J             63
HETNAM     87J (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]qui
HETNAM   2 87J nolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluorometh
HETNAM   3 87J yl)pyridin-3-yl]methanol
FORMUL      87J    C28 H22 Cl1 F3 N4 O4 S1

RESIDUE   87L     26
CONECT      CAH    3 CAD  CAM  H1
CONECT      CAD    3 CAH  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAI  H4
CONECT      CAI    3 CAE  CAM  H5
CONECT      CAM    3 CAH  CAI  CA
CONECT      CA     4 CAM  C    N    H6
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H7
CONECT      N      3 CA   CAJ  CAK
CONECT      CAJ    3 N    CAF  H8
CONECT      CAF    3 CAJ  CAG  H9
CONECT      CAG    3 CAF  CAK  H10
CONECT      CAK    3 N    CAG  H11
CONECT      H1     1 CAH
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAI
CONECT      H6     1 CA
CONECT      H7     1 O
CONECT      H8     1 CAJ
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAK
END   
HET    87L             26
HETNAM     87L (2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid
FORMUL      87L    C12 H11 N1 O2

RESIDUE   87M     50
CONECT      C4     3 C7   C12  H1
CONECT      C5     3 C13  C2   H2
CONECT      C6     3 C13  C3   H3
CONECT      C7     3 C4   C14  H4
CONECT      C8     3 C9   C12  H5
CONECT      C10    3 C15  C17  C11
CONECT      C13    3 C5   C6   O29
CONECT      C15    3 C10  C9   N23
CONECT      C17    3 C10  N22  H6
CONECT      C20    4 C21  H7   H8   H9
CONECT      C21    4 C20  S30  H10  H11
CONECT      C1     3 C2   C3   H12
CONECT      C2     3 C5   C1   H13
CONECT      C3     3 C6   C1   H14
CONECT      C9     3 C8   C15  C14
CONECT      C11    3 C10  C16  C18
CONECT      C12    3 C4   C8   N25
CONECT      C14    3 C7   C9   O29
CONECT      C16    3 C11  C19  N23
CONECT      C18    3 C11  N24  O26
CONECT      C19    4 C16  H15  H16  H17
CONECT      N22    2 C17  N24
CONECT      N23    3 C15  C16  H18
CONECT      N24    3 C18  N22  H19
CONECT      N25    3 C12  S30  H20
CONECT      O26    1 C18
CONECT      O27    1 S30
CONECT      O28    1 S30
CONECT      O29    2 C13  C14
CONECT      S30    4 C21  N25  O27  O28
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N23
CONECT      H19    1 N24
CONECT      H20    1 N25
END   
HET    87M             50
HETNAM     87M N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyrid
HETNAM   2 87M azin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
FORMUL      87M    C21 H20 N4 O4 S1

RESIDUE   87N     67
CONECT      O3     1 C3
CONECT      C3     3 O3   C3M  N3Q
CONECT      C3M    4 C3   H1   H2   H3
CONECT      N3Q    3 C3   C3Q  H4
CONECT      C3Q    4 N3Q  C4Q  C2Q  H5
CONECT      C4Q    4 C3Q  O4Q  C5Q  H6
CONECT      O4Q    2 C4Q  H7
CONECT      C2Q    4 C3Q  O2Q  C1Q  H8
CONECT      O2Q    2 C2Q  H9
CONECT      C1Q    4 C2Q  O5Q  O3B  H10
CONECT      O5Q    2 C1Q  C5Q
CONECT      C5Q    4 C4Q  O5Q  C6Q  H11
CONECT      C6Q    4 C5Q  H12  H13  H14
CONECT      O3B    2 C1Q  PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H15
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H16
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H17  H18
CONECT      C4'    4 C5'  O4'  C3'  H19
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      C2'    4 C3'  C1'  H22  H23
CONECT      C1'    4 O4'  C2'  N1   H24
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H25
CONECT      C6     3 N1   C5   H26
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H27  H28  H29
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      H1     1 C3M
CONECT      H2     1 C3M
CONECT      H3     1 C3M
CONECT      H4     1 N3Q
CONECT      H5     1 C3Q
CONECT      H6     1 C4Q
CONECT      H7     1 O4Q
CONECT      H8     1 C2Q
CONECT      H9     1 O2Q
CONECT      H10    1 C1Q
CONECT      H11    1 C5Q
CONECT      H12    1 C6Q
CONECT      H13    1 C6Q
CONECT      H14    1 C6Q
xxCONECT      H15    1 O1B
xxCONECT      H16    1 O1A
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 C4'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C2'
CONECT      H23    1 C2'
CONECT      H24    1 C1'
CONECT      H25    1 N3
CONECT      H26    1 C6
CONECT      H27    1 C5M
CONECT      H28    1 C5M
CONECT      H29    1 C5M
END   
HET    87N             67
HETNAM     87N [(2~{R},3~{R},4~{S},5~{S},6~{R})-4-acetamido-6-methyl-3
HETNAM   2 87N ,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-m
HETNAM   3 87N ethyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-
HETNAM   4 87N oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosp
HETNAM   5 87N hate 
FORMUL      87N    C18 H29 N3 O15 P2

RESIDUE   87O     55
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 P    C15
CONECT      O2     1 P
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C15
CONECT      C1     4 C    C2   H4   H5
CONECT      C10    4 C11  C9   H6   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C11  C13  H10  H11
CONECT      C13    4 C12  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    3 O1   O    C14
CONECT      C2     4 C1   C3   H16  H17
CONECT      C3     4 C2   C4   H18  H19
CONECT      C4     4 C3   C5   H20  H21
CONECT      C5     4 C4   C6   H22  H23
CONECT      C6     4 C5   C7   H24  H25
CONECT      C7     4 C6   C8   H26  H27
CONECT      C8     4 C7   C9   H28  H29
CONECT      C9     4 C10  C8   H30  H31
CONECT      O3     2 P    H32
CONECT      O4     2 P    H33
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 C9
xxCONECT      H32    1 O3
xxCONECT      H33    1 O4
END   
HET    87O             55
HETNAM     87O phosphono hexadecanoate
FORMUL      87O    C16 H33 O5 P1

RESIDUE   87P     51
CONECT      C4     3 C7   C12  H1
CONECT      C5     3 C13  C2   H2
CONECT      C6     3 C13  C3   H3
CONECT      C7     3 C4   C14  H4
CONECT      C8     3 C9   C12  H5
CONECT      C10    3 C17  C11  C16
CONECT      C13    3 C5   C6   O28
CONECT      C15    3 C9   C11  N23
CONECT      C17    3 C10  C19  O25
CONECT      C20    4 C18  C19  H6   H7
CONECT      C21    4 C16  H8   H9   H10
CONECT      C22    4 S29  H11  H12  H13
CONECT      C1     3 C2   C3   H14
CONECT      C2     3 C5   C1   H15
CONECT      C3     3 C6   C1   H16
CONECT      C9     3 C8   C15  C14
CONECT      C11    3 C10  C15  C18
CONECT      C12    3 C4   C8   N24
CONECT      C14    3 C7   C9   O28
CONECT      C16    3 C10  C21  N23
CONECT      C18    4 C20  C11  H17  H18
CONECT      C19    4 C17  C20  H19  H20
CONECT      N23    3 C15  C16  H21
CONECT      N24    3 C12  S29  H22
CONECT      O25    1 C17
CONECT      O26    1 S29
CONECT      O27    1 S29
CONECT      O28    2 C13  C14
CONECT      S29    4 C22  N24  O26  O27
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N23
CONECT      H22    1 N24
END   
HET    87P             51
HETNAM     87P N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-y
HETNAM   2 87P l)-4-phenoxyphenyl]methanesulfonamide
FORMUL      87P    C22 H22 N2 O4 S1

RESIDUE   87R     44
CONECT      C18    3 C19  C17  H1
CONECT      C22    3 C21  C17  H2
CONECT      C19    3 C18  C20  H3
CONECT      C21    3 C22  C20  H4
CONECT      C1     3 C2   N5   H5
CONECT      C2     3 C1   C3   C11
CONECT      C17    3 C18  C22  C14
CONECT      C20    3 C19  C21  O23
CONECT      C3     3 C2   N9   N4
CONECT      C6     3 C7   N4   H6
CONECT      C8     3 C7   N9   H7
CONECT      C7     3 C6   C8   C10
CONECT      C11    3 C2   N13  O12
CONECT      C10    4 C7   H8   H9   H10
CONECT      C16    4 C15  H11  H12  H13
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C17  C15  N13  H16
CONECT      C24    4 O23  F25  F26  F27
CONECT      N5     2 C1   N4
CONECT      N9     2 C3   C8
CONECT      N4     3 C3   C6   N5
CONECT      N13    3 C11  C14  H17
CONECT      O12    1 C11
CONECT      O23    2 C20  C24
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      H1     1 C18
CONECT      H2     1 C22
CONECT      H3     1 C19
CONECT      H4     1 C21
CONECT      H5     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 N13
END   
HET    87R             44
HETNAM     87R 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl
HETNAM   2 87R ]pyrazolo[1,5-a]pyrimidine-3-carboxamide
FORMUL      87R    C18 H17 F3 N4 O2

RESIDUE   87S     38
CONECT      C4     3 C13  C2   H1
CONECT      C5     3 C7   C12  H2
CONECT      C6     3 C8   C12  H3
CONECT      C7     3 C5   C14  H4
CONECT      C8     3 C6   C14  H5
CONECT      C10    3 C13  C15  C3
CONECT      C13    3 C4   C10  O22
CONECT      C15    3 C10  C9   N19
CONECT      C17    3 C11  N20  O21
CONECT      C1     3 C2   C3   H6
CONECT      C2     3 C4   C1   H7
CONECT      C3     3 C10  C1   H8
CONECT      C9     3 C15  C11  H9
CONECT      C11    3 C17  C9   C16
CONECT      C12    3 C5   C6   O22
CONECT      C14    3 C7   C8   CL1
CONECT      C16    3 C11  C18  N19
CONECT      C18    4 C16  H10  H11  H12
CONECT      N19    3 C15  C16  H13
CONECT      N20    3 C17  H14  H15
CONECT      O21    1 C17
CONECT      O22    2 C13  C12
CONECT      CL1    1 C14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N19
CONECT      H14    1 N20
CONECT      H15    1 N20
END   
HET    87S             38
HETNAM     87S 5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-car
HETNAM   2 87S boxamide
FORMUL      87S    C18 H15 Cl1 N2 O2

RESIDUE   87T     46
CONECT      C      4 N    H    HA   HB
CONECT      N      3 C    C1   N1
CONECT      O      2 C9   C12
CONECT      C1     3 N    C2   H1
CONECT      N1     2 N    C3
CONECT      O1     1 C18
CONECT      C2     3 C1   C3   C4
CONECT      N2     3 C5   C6   HN2
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C15  C18  HN3
CONECT      C4     3 C2   C5   C7
CONECT      N4     3 C19  HN4 HN4A
CONECT      C5     3 N2   C4   H5
CONECT      C6     3 N2   C7   C11
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O    C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 O    C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 O1   N3   C19
CONECT      C19    4 N4   C18  H19 H19A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    87T             46
HETNAM     87T N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}p
HETNAM   2 87T henyl)glycinamide
FORMUL      87T    C20 H19 N5 O2

RESIDUE   87U     57
CONECT      CAA    4 CBH  H1   H2   H3
CONECT      CAB    4 CBH  H4   H5   H6
CONECT      CAC    4 CBH  H7   H8   H9
CONECT      CAH    3 CAY  CBF  H10
CONECT      CAI    3 CAZ  CBG  H12
CONECT      CAJ    3 CAL  CAM  H14
CONECT      CAK    3 NAS  NAT  H15
CONECT      CAL    3 CAJ  CAY  H16
CONECT      CAM    3 CAJ  CBB  H17
CONECT      CAN    3 CAP  CAX  H18
CONECT      CAO    3 CAQ  CAX  H19
CONECT      CAP    3 CAN  CBA  H20
CONECT      CAQ    3 CAO  CBA  H21
CONECT      CAR    3 CAY  CBB  H22
CONECT      CAW    3 OAD  CBA  CBB
CONECT      CAX    3 CAN  CAO  FAG
CONECT      CAY    3 CAH  CAL  CAR
CONECT      CAZ    3 CAI  NAS  CBC
CONECT      NAS    3 CAK  CAZ  H23
CONECT      NAT    2 CAK  CBC
CONECT      NAU    3 CBE  CBF  H11
CONECT      NAV    3 CBD  CBG  H13
CONECT      OAD    1 CAW
CONECT      OAE    1 CBD
CONECT      OAF    1 CBE
CONECT      CBA    3 CAP  CAQ  CAW
CONECT      CBB    3 CAM  CAR  CAW
CONECT      CBC    3 CAZ  NAT  CBH
CONECT      CBD    3 NAV  OAE  CBF
CONECT      CBE    3 NAU  OAF  CBG
CONECT      CBF    3 CAH  NAU  CBD
CONECT      CBG    3 CAI  NAV  CBE
CONECT      CBH    4 CAA  CAB  CAC  CBC
CONECT      FAG    1 CAX
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAH
CONECT      H12    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAQ
CONECT      H22    1 CAR
CONECT      H23    1 NAS
CONECT      H11    1 NAU
CONECT      H13    1 NAV
END   
HET    87U             57
HETNAM     87U (3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-
HETNAM   2 87U 6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]pipera
HETNAM   3 87U zine-2,5-dione
FORMUL      87U    C26 H23 F1 N4 O3

RESIDUE   87V     27
CONECT      C4     3 C7   C2   H1
CONECT      C5     3 C7   C3   H2
CONECT      C6     3 C8   C9   H3
CONECT      C7     3 C4   C5   C9
CONECT      C8     3 C6   C10  C11
CONECT      C10    3 C8   C12  N13
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 C4   C1   H5
CONECT      C3     3 C5   C1   H6
CONECT      C9     3 C6   C7   N13
CONECT      C11    3 C8   N14  O15
CONECT      C12    4 C10  H7   H8   H9
CONECT      N13    3 C10  C9   H10
CONECT      N14    3 C11  H11  H12
CONECT      O15    1 C11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N13
CONECT      H11    1 N14
CONECT      H12    1 N14
END   
HET    87V             27
HETNAM     87V 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
FORMUL      87V    C12 H12 N2 O1

RESIDUE   87X     33
CONECT      C      3 O    C12  O1
CONECT      O      1 C
CONECT      C12    4 C    C13  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  C15  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C15  C21  C17  H9
CONECT      C21    4 C16  C20  H10  H11
CONECT      C20    4 C21  C19  H12  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      O1     2 C    H20
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 O1
END   
HET    87X             33
HETSYN     87X Cyclohexane-valeric acid
HETNAM     87X 5-cyclohexylpentanoic acid
FORMUL      87X    C11 H20 O2

RESIDUE   87Y     42
CONECT      N2     3 C3   C1   H2
CONECT      C3     3 N2   O8   C7
CONECT      O8     1 C3
CONECT      C7     3 C3   N10  C6
CONECT      N10    2 C7   C12
CONECT      C12    3 N10  C15  C11
CONECT      C15    4 C12  O16 H152 H151
CONECT      O16    2 C15  H16
CONECT      C11    4 C12  C14  C13  N9
CONECT      C14    4 C11  C17 H142 H141
CONECT      C13    4 C11 H133 H132 H131
CONECT      N9     3 C11  C6   H9
CONECT      C6     3 C7   N9   N4
CONECT      N4     2 C6   C1
CONECT      C1     3 N2   N4   N5
CONECT      N5     3 C1   H52  H51
CONECT      C17    4 C14  C18 H172 H171
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 N2
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT      H16    1 O16
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H9     1 N9
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    87Y             42
HETSYN     87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDR
HETSYN   2 87Y O-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METH
HETSYN   3 87Y YL-7-[2-PHENYLETHYL]-PTERIN
HETNAM     87Y 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-
HETNAM   2 87Y PTERIN
FORMUL      87Y    C16 H19 N5 O2

RESIDUE   87Z     67
CONECT      C2     3 N1   O2   N3
CONECT      O3     1 C3
CONECT      C3     3 O3   C3M  N3Q
CONECT      C3M    4 C3   H1   H2   H3
CONECT      N3Q    3 C3   C3Q  H4
CONECT      C3Q    4 N3Q  C4Q  C2Q  H5
CONECT      C4Q    4 C3Q  O4Q  C5Q  H6
CONECT      O4Q    2 C4Q  H7
CONECT      C2Q    4 C3Q  O2Q  C1Q  H8
CONECT      O2Q    2 C2Q  H9
CONECT      C1Q    4 C2Q  O5Q  O3B  H10
CONECT      O5Q    2 C1Q  C5Q
CONECT      C5Q    4 C4Q  O5Q  C6Q  H11
CONECT      C6Q    4 C5Q  H12  H13  H14
CONECT      O3B    2 C1Q  PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H15
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H16
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H17  H18
CONECT      C4'    4 C5'  O4'  C3'  H19
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      C2'    4 C3'  C1'  H22  H23
CONECT      C1'    4 O4'  C2'  N1   H24
CONECT      N1     3 C2   C1'  C6
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H25
CONECT      C6     3 N1   C5   H26
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H27  H28  H29
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      H1     1 C3M
CONECT      H2     1 C3M
CONECT      H3     1 C3M
CONECT      H4     1 N3Q
CONECT      H5     1 C3Q
CONECT      H6     1 C4Q
CONECT      H7     1 O4Q
CONECT      H8     1 C2Q
CONECT      H9     1 O2Q
CONECT      H10    1 C1Q
CONECT      H11    1 C5Q
CONECT      H12    1 C6Q
CONECT      H13    1 C6Q
CONECT      H14    1 C6Q
xxCONECT      H15    1 O1B
xxCONECT      H16    1 O1A
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 C4'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C2'
CONECT      H23    1 C2'
CONECT      H24    1 C1'
CONECT      H25    1 N3
CONECT      H26    1 C6
CONECT      H27    1 C5M
CONECT      H28    1 C5M
CONECT      H29    1 C5M
END   
HET    87Z             67
HETNAM     87Z [(2~{R},3~{R},4~{S},5~{R},6~{R})-4-acetamido-6-methyl-3
HETNAM   2 87Z ,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-m
HETNAM   3 87Z ethyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-
HETNAM   4 87Z oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosp
HETNAM   5 87Z hate
FORMUL      87Z    C18 H29 N3 O15 P2

RESIDUE   880     69
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   C16
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C35
CONECT      C5     3 N1   C4   C36
CONECT      C6     4 N1   C7  H061 H062
CONECT      C7     4 C6   C10 H071 H072
CONECT      C10    4 C7  H101 H102 H103
CONECT      C16    4 C2   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C16  C20 H211 H212
CONECT      C35    3 C4   C37  C41
CONECT      C36    3 C5   C47  N51
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39 CL45
CONECT      C39    3 C38  C40 CL46
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT     CL45    1 C38
CONECT     CL46    1 C39
CONECT      C47    3 C36  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 N49  N51  N54
CONECT      N51    2 C36  C50
CONECT      N54    3 C50  C55  H54
CONECT      C55    4 N54  C56  C60  H55
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C55  C59 H601 H602
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
END   
HET    880             69
HETNAM     880 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-
HETNAM   2 880 3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
FORMUL      880    C27 H34 Cl2 N6

RESIDUE   881     89
CONECT      NAA    3 CBJ HNAA HNAB
CONECT      NAB    3 CBK HNAC HNAD
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAC  NBA  HAG
CONECT      CAH    3 CAD  NBB  HAH
CONECT      CAI    3 CAE  CBN  HAI
CONECT      CAJ    3 CAF  CBO  HAJ
CONECT      CAK    3 CAO  CBL  HAK
CONECT      CAL    3 CAP  CBM  HAL
CONECT      CAM    3 CAN  CBR  HAM
CONECT      CAN    3 CAM  CBS  HAN
CONECT      CAO    3 CAK  CBT  HAO
CONECT      CAP    3 CAL  CBU  HAP
CONECT      CAQ    3 CBL  CBP  HAQ
CONECT      CAR    3 CBM  CBQ  HAR
CONECT      CAS    4 CAW  NBC  HAS HASA
CONECT      CAT    4 CAX  NBC  HAT HATA
CONECT      CAU    4 CAY  NBD  HAU HAUA
CONECT      CAV    4 CAZ  NBD  HAV HAVA
CONECT      CAW    4 CAS  CBV  HAW HAWA
CONECT      CAX    4 CAT  CBV  HAX HAXA
CONECT      CAY    4 CAU  CBW  HAY HAYA
CONECT      CAZ    4 CAV  CBW  HAZ HAZA
CONECT      NBA    2 CAG  CBN
CONECT      NBB    2 CAH  CBO
CONECT      NBC    3 CAS  CAT HNBC
CONECT      NBD    3 CAU  CAV HNBD
CONECT      NBE    2 CBJ  CBL
CONECT      NBF    2 CBK  CBM
CONECT      OBG    2 CBP  CBV
CONECT      OBH    2 CBQ  CBW
CONECT      OBI    2 CBR  CBS
CONECT      CBJ    3 NAA  NBE  CBN
CONECT      CBK    3 NAB  NBF  CBO
CONECT      CBL    3 CAK  CAQ  NBE
CONECT      CBM    3 CAL  CAR  NBF
CONECT      CBN    3 CAI  NBA  CBJ
CONECT      CBO    3 CAJ  NBB  CBK
CONECT      CBP    3 CAQ  OBG  CBT
CONECT      CBQ    3 CAR  OBH  CBU
CONECT      CBR    3 CAM  OBI  CBT
CONECT      CBS    3 CAN  OBI  CBU
CONECT      CBT    3 CAO  CBP  CBR
CONECT      CBU    3 CAP  CBQ  CBS
CONECT      CBV    4 CAW  CAX  OBG  HBV
CONECT      CBW    4 CAY  CAZ  OBH  HBW
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBC    1 NBC
CONECT     HNBD    1 NBD
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
END   
HET    881             89
HETSYN     881 DB1880
HETNAM     881 N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-
HETNAM   2 881 4,1-diyl]}dipyridine-2-carboximidamide
FORMUL      881    C38 H40 N8 O3

RESIDUE   882     76
CONECT      N1     3 C4   C6   C2
CONECT      C4     3 N1   C5   C7
CONECT      C5     3 C4   C27  C1
CONECT      C6     4 N1   C13  C14  H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C10    4 C11  C9  H101 H102
CONECT      C13    4 C6  H131 H132 H133
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      C28    3 C22  F2   C19
CONECT      O7     2 C36  HO7
CONECT      C36    3 O7   O6   C35
CONECT      O6     1 C36
CONECT      C35    4 C36  C11 H351 H352
CONECT      C11    4 C10  C35  O3   H11
CONECT      O3     2 C11  HO3
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C14    4 C6  H141 H142 H143
CONECT      C2     3 N1   C1   C3
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      F2     1 C28
CONECT      C19    3 C28  C16  H19
CONECT      C16    3 C31  C19  H16
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HO7    1 O7
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H29    1 C29
END   
HET    882             76
HETNAM     882 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-
HETNAM   2 882 1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
FORMUL      882    C33 H34 F2 N2 O5

RESIDUE   883     44
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      N3     3 C2   C4   H6
CONECT      C4     3 N3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   H7
CONECT      C7     3 N6   N8   N21
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C20
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  N19  H13
CONECT      N19    2 C14  C18
CONECT      C20    3 C9   C13  N21
CONECT      N21    3 C7   C20  H14
CONECT      C23    3 C11  C24  C29
CONECT      C24    3 C23  N25  H15
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H16
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C23  C27  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N3
CONECT      H7     1 N6
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 N21
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C29
END   
HET    883             44
HETNAM     883 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-
HETNAM   2 883 1H-benzimidazol-2-yl]urea
FORMUL      883    C19 H16 F1 N7 O1

RESIDUE   885     35
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   CL
CONECT      CL     1 C7
CONECT      N1     3 C5  HN11 HN12
CONECT      S1     4 C4   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C8   C11
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N2   C10  C12  H11
CONECT      C12    3 C11  O3   O4
CONECT      O3     2 C12  HO3
CONECT      O4     1 C12
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO3    1 O3
END   
HET    885             35
HETSYN     885 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-
HETSYN   2 885 2-CARBOXYLIC ACID
HETNAM     885 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
FORMUL      885    C12 H15 Cl1 N2 O4 S1

RESIDUE   886     67
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   N1   H41
CONECT      C5     3 C4   O1   O2
CONECT      O1     1 C5
CONECT      O2     2 C5  H21O
CONECT      N1     3 C4   S1  H1N1
CONECT      S1     4 N1   O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10 H111
CONECT      C12    3 C9   C13  C17
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C12  C16 H171
CONECT      C18    4 C15  O5  H181 H182
CONECT      O5     2 C18  C19
CONECT      C19    3 O5   C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      C25    3 C22  O6   C26
CONECT      O6     1 C25
CONECT      C26    4 C25  C27  C28 H261
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT     H21O    1 O2
CONECT     H1N1    1 N1
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    886             67
HETNAM     886 N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfo
HETNAM   2 886 nyl)-D-valine
FORMUL      886    C28 H31 N1 O6 S1

RESIDUE   887     53
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C4   C12  C42
CONECT      O17    2 C1   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  N21  C29
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C26  C28  O32
CONECT      C28    3 C27  C29  O33
CONECT      C29    3 C20  C28  H29
CONECT      O32    2 C27  C38
CONECT      O33    2 C28  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C38    4 O32 H381 H382 H383
CONECT      C42    3 C13  N43  O45
CONECT      N43    3 C42  C44  H43
CONECT      C44    4 N43  C46  C47  H44
CONECT      O45    1 C42
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C44  C46 H471 H472
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H43    1 N43
CONECT      H44    1 C44
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    887             53
HETNAM     887 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphth
HETNAM   2 887 alene-1-carboxamide
FORMUL      887    C25 H22 N2 O4

RESIDUE   888     50
CONECT      C1     3 C2   C6   N14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S11
CONECT      S11    4 C6   N12  O46  O47
CONECT      N12    2 S11  C13
CONECT      C13    3 N12  N14  C15
CONECT      N14    3 C1   C13 H211
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  O29
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  C24
CONECT      N19    3 C18  C20  C31
CONECT      C20    3 C15  N19  O30
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      O29    2 C16 H212
CONECT      O30    1 C20
CONECT      C31    4 N19  C32 H311 H312
CONECT      C32    4 C31  C35 H321 H322
CONECT      C35    4 C32  C38  C7   H35
CONECT      C38    4 C35 H381 H382 H383
CONECT      O46    1 S11
CONECT      O47    1 S11
CONECT      C7     4 C35  H71  H72  H73
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H23    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H211    1 N14
CONECT     H212    1 O29
END   
HET    888             50
HETNAM     888 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy
HETNAM   2 888 -1-(3-methylbutyl)quinolin-2(1H)-one
FORMUL      888    C21 H21 N3 O4 S1

RESIDUE   889     57
CONECT      O26    1 C25
CONECT      C25    3 O26  C14  N24
CONECT      C14    4 C25  C20  C15  H14
CONECT      C20    4 C14  C19 H201 H202
CONECT      C19    4 C20  N17 H191 H192
CONECT      N17    3 C19  C18  C16
CONECT      C18    4 N17 H181 H182 H183
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      N24    3 C25  C1   C21
CONECT      C1     4 N24  C2  H11C H12C
CONECT      C21    4 N24  C22  C23  C3
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C3     3 C21  N4   C2
CONECT      N4     3 C3   N5   H4
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C2   N7
CONECT      C2     3 C1   C3   C6
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O13  C9
CONECT      O13    1 C8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    889             57
HETNAM     889 N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,
HETNAM   2 889 4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUT
HETNAM   3 889 ANAMIDE
FORMUL      889    C19 H31 N5 O2

RESIDUE   88A     55
CONECT      O2     1 S
CONECT      S      4 O2   O1   C1   C21
CONECT      O1     1 S
CONECT      C1     4 S   H11C H12C H13C
CONECT      C21    3 S    C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C2
CONECT      C2     3 C18  C6   C3
CONECT      C6     3 C2   N3   N1
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   N2   N4
CONECT      N2     2 C7   N1
CONECT      N1     3 C6   N2   C5
CONECT      C5     3 N1   C4   H5
CONECT      C4     3 C5   C3   HB
CONECT      C3     3 C2   C4   H3
CONECT      N4     3 C7   C8   H4
CONECT      C8     3 N4   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  N5
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      N5     3 C11  C17  C14
CONECT      C17    4 N5   C16 H171 H172
CONECT      C16    4 C17  O3  H161 H162
CONECT      O3     2 C16  C15
CONECT      C15    4 O3   C14 H151 H152
CONECT      C14    4 N5   C15 H141 H142
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H3     1 C3
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      HB     1 C4
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88A             55
HETSYN     88A [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyr
HETSYN   2 88A idin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
HETNAM     88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[
HETNAM   2 88A 1,2,4]triazolo[1,5-a]pyridin-2-amine
FORMUL      88A    C23 H23 N5 O3 S1

RESIDUE   88B     17
CONECT      N      3 N1   H1   H2
CONECT      C      3 O    C1   N1
CONECT      O      1 C
CONECT      C1     4 C    C2   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     3 C2   O1   O2
CONECT      N1     3 N    C    H7
CONECT      O1     1 C3
CONECT      O2     2 C3   H8
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 N1
CONECT      H8     1 O2
END   
HET    88B             17
HETNAM     88B 4-diazanyl-4-oxidanylidene-butanoic acid
FORMUL      88B    C4 H8 N2 O3

RESIDUE   88C     67
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C13  C11  H2
CONECT      C13    3 N12  N14  N35
CONECT      C15    3 C16  N14  H3
CONECT      C17    3 C16  C18  N35
CONECT      C20    3 C19  N21  H4
CONECT      C22    3 C23  C34  N21
CONECT      C24    3 C23  C25  H5
CONECT      C26    3 C25  C32  N27
CONECT      C28    3 N27  N30  O29
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  N03  H9   H10
CONECT      C04    4 C05  N03  H11  H12
CONECT      C05    4 C04  H13  H14  H15
CONECT      C09    3 C10  C38  S06
CONECT      C11    3 C10  N12  C36
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C20  C18  H17
CONECT      C23    3 C22  C24  C33
CONECT      C25    3 C24  C26  H18
CONECT      C31    4 N30  H19  H20  H21
CONECT      C32    3 C26  C33  H22
CONECT      C33    3 C23  C32  H23
CONECT      C34    3 C22  C18  H24
CONECT      C36    3 C11  C37  H25
CONECT      C37    3 C36  C38  H26
CONECT      C38    3 C09  C37 CL39
CONECT      N03    3 C02  C04  S06
CONECT      N14    2 C13  C15
CONECT      N21    2 C20  C22
CONECT      N27    3 C26  C28  H27
CONECT      N30    3 C28  C31  H28
CONECT      N35    2 C13  C17
CONECT      O07    1 S06
CONECT      O08    1 S06
CONECT      O29    1 C28
CONECT      S06    4 C09  N03  O07  O08
CONECT     CL39    1 C38
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C25
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 N27
CONECT      H28    1 N30
END   
HET    88C             67
HETNAM     88C 1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]ami
HETNAM   2 88C no]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
FORMUL      88C    C27 H28 Cl N7 O3 S

RESIDUE   88D     46
CONECT      CAA    4 CAW  H1   H2   H3
CONECT      CAW    3 CAA  CAM  CAX
CONECT      CAM    3 CAW  CAG  H4
CONECT      CAG    3 CAM  CAH  H5
CONECT      CAH    3 CAG  CAN  H6
CONECT      CAN    3 CAH  CAX  H7
CONECT      CAX    3 CAW  CAN  NAQ
CONECT      NAQ    3 CAX  C    H8
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H9
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CE1    3 CD1  CZ   H13
CONECT      CZ     3 CE1  CE2  H14
CONECT      CE2    3 CZ   CD2  H15
CONECT      CD2    3 CG   CE2  H16
CONECT      N      3 CA   CAT  H17
CONECT      CAT    3 N    OAB  CAY
CONECT      OAB    1 CAT
CONECT      CAY    3 CAT  SE   CAO
CONECT      SE     2 CAY  CAJ
CONECT      CAJ    3 SE   CAI  H18
CONECT      CAI    3 CAJ  CAO  H19
CONECT      CAO    3 CAY  CAI  H20
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAM
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAN
CONECT      H8     1 NAQ
CONECT      H9     1 CA
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CD1
CONECT      H13    1 CE1
CONECT      H14    1 CZ
CONECT      H15    1 CE2
CONECT      H16    1 CD2
CONECT      H17    1 N
CONECT      H18    1 CAJ
CONECT      H19    1 CAI
CONECT      H20    1 CAO
END   
HET    88D             46
HETNAM     88D N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-ph
HETNAM   2 88D enylalaninamide
FORMUL      88D    C21 H20 N2 O2 Se1

RESIDUE   88E     48
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  C9
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C7   H6
CONECT      C19    4 C18  N20  H7   H8
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    4 C21  O23  H11  H12
CONECT      C24    4 C25  O23  H13  H14
CONECT      C25    4 C24  N20  H15  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   N5   O17
CONECT      C7     3 C16  C8   N6
CONECT      C8     3 C7   C9   H21
CONECT      C9     3 C10  C14  C8
CONECT      C18    4 C19  O17  H22  H23
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   C7   N5
CONECT      N20    3 C19  C21  C25
CONECT      O17    2 C4   C18
CONECT      O23    2 C22  C24
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C3
CONECT      H21    1 C8
CONECT      H22    1 C18
CONECT      H23    1 C18
END   
HET    88E             48
HETSYN     88E S1RA
HETNAM     88E 4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]
HETNAM   2 88E morpholine
FORMUL      88E    C20 H23 N3 O2

RESIDUE   88G     49
CONECT      CAA    4 CAW  H1   H2   H3
CONECT      CAW    3 CAA  CAL  CAZ
CONECT      CAL    3 CAW  CAJ  H4
CONECT      CAJ    3 CAL  CAK  H5
CONECT      CAK    3 CAJ  CAQ  H6
CONECT      CAQ    3 CAK  CAZ  H7
CONECT      CAZ    3 CAW  CAQ  NAS
CONECT      NAS    3 CAZ  C    H8
CONECT      C      3 NAS  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H9
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CE1    3 CD1  CZ   H13
CONECT      CZ     3 CE1  CE2  H14
CONECT      CE2    3 CZ   CD2  H15
CONECT      CD2    3 CG   CE2  H16
CONECT      N      3 CA   CAU  H17
CONECT      CAU    3 N    OAB  CAY
CONECT      OAB    1 CAU
CONECT      CAY    3 CAU  CAO  CAP
CONECT      CAO    3 CAY  CAH  H18
CONECT      CAH    3 CAO  CAE  H19
CONECT      CAE    3 CAH  CAI  H20
CONECT      CAI    3 CAE  CAP  H21
CONECT      CAP    3 CAY  CAI  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAQ
CONECT      H8     1 NAS
CONECT      H9     1 CA
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CD1
CONECT      H13    1 CE1
CONECT      H14    1 CZ
CONECT      H15    1 CE2
CONECT      H16    1 CD2
CONECT      H17    1 N
CONECT      H18    1 CAO
CONECT      H19    1 CAH
CONECT      H20    1 CAE
CONECT      H21    1 CAI
CONECT      H22    1 CAP
END   
HET    88G             49
HETNAM     88G Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylala
HETNAM   2 88G ninamide
FORMUL      88G    C23 H22 N2 O2

RESIDUE   88H     52
CONECT      C13    3 C12  C14  H1
CONECT      C12    3 C13  C11  H2
CONECT      C11    3 C12  C16  C32
CONECT      C10    3 C05  C09  N01
CONECT      C14    3 C13  C15  H3
CONECT      C02    3 C03  N01  N02
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C10  C04  C06
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  O31
CONECT      C09    4 C10  C08  H9   H10
CONECT      C15    3 C14  C16  C33
CONECT      C16    3 C11  C15  H11
CONECT      C22    3 C23  C35  N21
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  N21  H15
CONECT      C32    4 C11  O31  H16  H17
CONECT      C33    4 C15  N34  H18  H19
CONECT      C35    4 C22  N34  H20  H21
CONECT      N01    2 C10  C02
CONECT      N02    3 C02  H22  H23
CONECT      N21    2 C22  C26
CONECT      N34    3 C33  C35  H24
CONECT      O31    2 C08  C32
CONECT      H1     1 C13
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C16
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 N02
CONECT      H23    1 N02
CONECT      H24    1 N34
END   
HET    88H             52
HETNAM     88H 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]metho
HETNAM   2 88H xy}-5,8-dihydroquinolin-2-amine
FORMUL      88H    C23 H24 N4 O

RESIDUE   88I    111
CONECT      C1     4 C20  CAD  O2'  H1
CONECT      C1'    4 C2'  C24  O4'  H38
CONECT      C10    4 C11  C9   H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H23  H22
CONECT      C13    4 C12  C6   H24  H25
CONECT      C16    3 C5   O3   O3'
CONECT      C17    4 C18  C4   O3   H28
CONECT      C18    4 C17  H30  H31  H29
CONECT      C2     4 CAB  CAC  H8   H9
CONECT      C2'    4 C1'  C21  O2'  H37
CONECT      C20    4 C1   C21  H34  H33
CONECT      C21    4 C2'  C20  H35  H36
CONECT      C24    4 C1'  C25  H39  H40
CONECT      C25    4 C24  C4'  H41  H42
CONECT      C28    4 C29  C5'  H46  H47
CONECT      C29    4 C28  C30  H48  H49
CONECT      C30    4 C29  C31  H50  H51
CONECT      C31    4 C30  C32  H52  H53
CONECT      C32    4 C31  C33  H54  H55
CONECT      C33    4 C32  C34  H56  H57
CONECT      C34    4 C33  C35  H59  H58
CONECT      C35    4 C34  C36  H60  H61
CONECT      C36    4 C35  C37  H62  H63
CONECT      C37    4 C36  H65  H66  H64
CONECT      C4     4 C17  C5   H32  H67
CONECT      C4'    4 C25  C5'  O4'  H43
CONECT      C5     4 C16  C4   C6   H68
CONECT      C5'    4 C28  C4'  O5'  H44
CONECT      C6     4 C13  C5   H27  H26
CONECT      C7     4 CAA  CAB  H13  H12
CONECT      C8     4 CAC  CAD  H4   H5
CONECT      C9     4 C10  CAA  H17  H16
CONECT      CAA    4 C7   C9   H15  H14
CONECT      CAB    4 C2   C7   H10  H11
CONECT      CAC    4 C2   C8   H7   H6
CONECT      CAD    4 C1   C8   OP3  H2
CONECT      O2'    2 C1   C2'
CONECT      O3     2 C16  C17
CONECT      O3'    1 C16
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  H45
CONECT      OP3    2 CAD  H3
CONECT      H1     1 C1
CONECT      H38    1 C1'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H23    1 C12
CONECT      H22    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H28    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H29    1 C18
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H37    1 C2'
CONECT      H34    1 C20
CONECT      H33    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H46    1 C28
CONECT      H47    1 C28
CONECT      H48    1 C29
CONECT      H49    1 C29
CONECT      H50    1 C30
CONECT      H51    1 C30
CONECT      H52    1 C31
CONECT      H53    1 C31
CONECT      H54    1 C32
CONECT      H55    1 C32
CONECT      H56    1 C33
CONECT      H57    1 C33
CONECT      H59    1 C34
CONECT      H58    1 C34
CONECT      H60    1 C35
CONECT      H61    1 C35
CONECT      H62    1 C36
CONECT      H63    1 C36
CONECT      H65    1 C37
CONECT      H66    1 C37
CONECT      H64    1 C37
CONECT      H32    1 C4
CONECT      H67    1 C4
CONECT      H43    1 C4'
CONECT      H68    1 C5
CONECT      H44    1 C5'
CONECT      H27    1 C6
CONECT      H26    1 C6
CONECT      H13    1 C7
CONECT      H12    1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H17    1 C9
CONECT      H16    1 C9
CONECT      H15    1 CAA
CONECT      H14    1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H7     1 CAC
CONECT      H6     1 CAC
CONECT      H2     1 CAD
CONECT      H45    1 O5'
CONECT      H3     1 OP3
END   
HET    88I            111
HETNAM     88I (3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{
HETNAM   2 88I R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl
HETNAM   3 88I ]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
FORMUL      88I    C37 H68 O6

RESIDUE   88J     58
CONECT      C18    3 C17  C19  H46
CONECT      C17    3 C18  C16  H45
CONECT      C19    3 C18  C20  H47
CONECT      C16    3 C17  C15  H44
CONECT      C20    3 C19  C15  H48
CONECT      C8     3 C7   C9   H42
CONECT      C7     3 C8   C6   H41
CONECT      C30    3 C31  C29  H55
CONECT      C34    3 C33  C29  H58
CONECT      C10    3 C11  C9   H43
CONECT      C31    3 C30  N32  H56
CONECT      C33    3 C34  N32  H57
CONECT      C24    3 C23  N25  H50
CONECT      C26    3 N25  N27  H51
CONECT      C11    3 C10  C6   C12
CONECT      C15    3 C16  C20  C14
CONECT      C14    3 C15  C12  C4
CONECT      C9     3 C8   C10  C21
CONECT      C29    3 C30  C34  C21
CONECT      C6     3 C7   C11  N5
CONECT      C12    3 C11  C14 CL13
CONECT      C23    3 C24  C21  N27
CONECT      C4     3 C14  N5   N2
CONECT      C28    4 N27  H54  H53  H52
CONECT      C1     4 N2   H36  H37  H35
CONECT      C3     4 N2   H38  H39  H40
CONECT      C21    4 C9   C29  C23  O22
CONECT      N32    2 C31  C33
CONECT      N25    2 C24  C26
CONECT      N5     2 C6   C4
CONECT      N27    3 C26  C23  C28
CONECT      N2     3 C4   C1   C3
CONECT      O22    2 C21  H49
CONECT     CL13    1 C12
CONECT      H46    1 C18
CONECT      H45    1 C17
CONECT      H47    1 C19
CONECT      H44    1 C16
CONECT      H48    1 C20
CONECT      H42    1 C8
CONECT      H41    1 C7
CONECT      H55    1 C30
CONECT      H58    1 C34
CONECT      H43    1 C10
CONECT      H56    1 C31
CONECT      H57    1 C33
CONECT      H50    1 C24
CONECT      H51    1 C26
CONECT      H54    1 C28
CONECT      H53    1 C28
CONECT      H52    1 C28
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H35    1 C1
CONECT      H38    1 C3
CONECT      H39    1 C3
CONECT      H40    1 C3
CONECT      H49    1 O22
END   
HET    88J             58
HETNAM     88J (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](
HETNAM   2 88J 1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
FORMUL      88J    C27 H24 Cl1 N5 O1

RESIDUE   88K     85
CONECT      C1     4 C2   O    C    C29
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C5     4 C6   C7   C4   O
CONECT      C6     4 C5   H5   H6   H7
CONECT      C7     4 C5   C8   C11  H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C11    4 C7   C12  C10  H13
CONECT      C12    4 C11  C13  O2   H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  C19  H17
CONECT      C4     4 C3   C5   H18  H19
CONECT      C10    4 C9   C11  C15  C28
CONECT      C15    4 C14  C10  C16  C27
CONECT      C16    4 C15  C17  H20  H21
CONECT      O1     2 C22  H22
CONECT      C22    4 O1   C21  C23  H23
CONECT      C21    4 C22  C20  H24  H25
CONECT      C20    4 C21  C19  H26  H27
CONECT      C23    4 C22  C24  C25  C18
CONECT      C24    4 C23  H28  H29  H30
CONECT      C25    4 C23  H31  H32  H33
CONECT      C18    4 C23  C19  C17  H34
CONECT      C19    4 C14  C20  C18  C26
CONECT      C26    4 C19  H35  H36  H37
CONECT      C17    4 C16  C18  H38  H39
CONECT      O2     2 C12  H40
CONECT      C27    4 C15  H41  H42  H43
CONECT      C28    4 C10  H44  H45  H46
CONECT      O      2 C1   C5
CONECT      C      4 C1   H47  H48  H49
CONECT      C29    4 C1   H50  H51  H52
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 O1
CONECT      H23    1 C22
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C18
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C17
CONECT      H39    1 C17
CONECT      H40    1 O2
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C28
CONECT      H45    1 C28
CONECT      H46    1 C28
CONECT      H47    1 C
CONECT      H48    1 C
CONECT      H49    1 C
CONECT      H50    1 C29
CONECT      H51    1 C29
CONECT      H52    1 C29
END   
HET    88K             85
HETSYN     88K Panaxadiol
HETNAM     88K (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentameth
HETNAM   2 88K yl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12
HETNAM   3 88K ,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3
HETNAM   4 88K ,12-diol
FORMUL      88K    C30 H52 O3

RESIDUE   88L     24
CONECT      O01    2 P02  H1
CONECT      P02    4 O01  O03  O04  O05
CONECT      O03    2 P02  H2
CONECT      O04    1 P02
CONECT      O05    2 P02  C06
CONECT      C06    3 O05  C07  C13
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10  C12
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10 H113 H112 H111
CONECT      C12    3 C09  C13 H121
CONECT      C13    3 C06  C12 H131
xxCONECT      H1     1 O01
xxCONECT      H2     1 O03
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
END   
HET    88L             24
HETNAM     88L (4-ethylphenyl) dihydrogen phosphate
FORMUL      88L    C8 H11 O4 P1

RESIDUE   88M     56
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C4   C10  H3
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C7   C8   H5
CONECT      C6     3 C11  C12  H6
CONECT      C7     3 C5   C9   C15
CONECT      C8     3 C1   C5   N24
CONECT      C9     3 C2   C7   O28
CONECT      C10    3 C3   C12  O28
CONECT      C11    3 C4   C6   F30
CONECT      C12    3 C6   C10  F31
CONECT      C13    3 C16  C17  H13
CONECT      C14    3 C15  N23  H14
CONECT      C15    3 C7   C14  C16
CONECT      C16    3 C13  C15  O29
CONECT      C17    3 C13  N23  O25
CONECT      C18    4 C21  H7   H8   H9
CONECT      C19    4 C22  H10  H11  H12
CONECT      C20    4 N23  H15  H16  H17
CONECT      C21    4 C18  O29  H18  H19
CONECT      C22    4 C19  S32  H20  H21
CONECT      N23    3 C14  C17  C20
CONECT      N24    3 C8   S32  H24
CONECT      O25    1 C17
CONECT      O26    2 S32  H22
CONECT      O27    2 S32  H23
CONECT      O28    2 C9   C10
CONECT      O29    2 C16  C21
CONECT      F30    1 C11
CONECT      F31    1 C12
CONECT      S32    4 C22  N24  O26  O27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 O26
CONECT      H23    1 O27
CONECT      H24    1 N24
END   
HET    88M             56
HETNAM     88M 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~
HETNAM   2 88M 4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H
HETNAM   3 88M )-one
FORMUL      88M    C22 H24 F2 N2 O5 S1

RESIDUE   88N     62
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C22    3 C23  C27  C21
CONECT      C25    3 C24  C26  C28
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C17    3 C19  N16  O18
CONECT      C30    3 C29  O31  O32
CONECT      C33    3 C29  O34  O35
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C22  C20 H211 H212
CONECT      C28    4 C25  C29 H281 H282
CONECT      C14    4 C12  C15 H141 H142
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C21  C19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C29    4 C30  C33  C28  H29
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O32    2 C30  H32
CONECT      O35    2 C33  H35
CONECT      S10    2 C9   C2
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H16    1 N16
CONECT      H29    1 C29
CONECT      H32    1 O32
CONECT      H35    1 O35
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88N             62
HETNAM     88N {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO
HETNAM   2 88N PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
FORMUL      88N    C25 H27 N3 O6 S1

RESIDUE   88O     39
CONECT      C10    3 C06  C11  H1
CONECT      C15    4 C14  C16  H2   H3
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C21  C16  C19
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C12
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C10  C05  N07
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C04  C11  N13
CONECT      C14    4 C15  N13  H9   H10
CONECT      C16    3 C15  C17  C20
CONECT      C19    3 C20  C25  N18
CONECT      C23    3 C22  C25 CL24
CONECT      C25    3 C19  C23  H11
CONECT      N07    3 C06  O08  O09
CONECT      N13    3 C12  C14  H12
CONECT      N18    3 C17  C19  H13
CONECT      O01    1 C02
CONECT      O03    2 C02  H14
CONECT      O08    1 N07
CONECT      O09    1 N07
CONECT     CL24    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C05
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C25
CONECT      H12    1 N13
CONECT      H13    1 N18
CONECT      H14    1 O03
END   
HET    88O             39
HETNAM     88O 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzo
HETNAM   2 88O ic acid
FORMUL      88O    C17 H14 Cl N3 O4

RESIDUE   88P     31
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C6   O14
CONECT      C6     4 C5   C1   H1   H2
CONECT      C7     3 C3   C9   N13
CONECT      C8     3 C4   C12  N13
CONECT      C10    4 C11  O15  H3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C9     3 C7   O16  O15
CONECT      C2     4 C3   C1   H5   H6
CONECT      C1     4 C6   C2   H7   H8
CONECT      C12    4 C8   H9   H10  H11
CONECT      C11    4 C10  H12  H13  H14
CONECT      N13    3 C7   C8   H15
CONECT      O14    1 C5
CONECT      O16    1 C9
CONECT      O15    2 C10  C9
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 N13
END   
HET    88P             31
HETNAM     88P ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-
HETNAM   2 88P carboxylate
FORMUL      88P    C12 H15 N1 O3

RESIDUE   88Q     40
CONECT      O5     2 C11  H5
CONECT      C11    4 O5   C10 H111 H112
CONECT      C10    4 C11  C9   O4   C12
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      O4     2 C10  H4
CONECT      C12    4 C10  O6  H121 H122
CONECT      O6     2 C12  C7
CONECT      C7     4 C8   O6   C5   H7
CONECT      C5     4 C7   O3   C4   HA
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C2  H61C H62C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C6   C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     4 C2   O1  H11C H12C
CONECT      O1     2 C1   H1
CONECT      H5     1 O5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 O4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT      HA     1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 O2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 O1
END   
HET    88Q             40
HETNAM     88Q 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydrox
HETNAM   2 88Q ymethyl)-L-manno-decitol
FORMUL      88Q    C12 H22 O6

RESIDUE   88R     32
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT      C16    3 C12  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H15    1 O15
CONECT      H18    1 O18
END   
HET    88R             32
HETNAM     88R 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID
FORMUL      88R    C12 H14 O6

RESIDUE   88S     33
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C17    3 N19  N16  O18
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N3     2 C4   C2
CONECT      N19    3 C17 H191 H192
CONECT      N11    3 C7   C12  H11
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      S10    2 C9   C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H16    1 N16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88S             33
HETNAM     88S N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE
FORMUL      88S    C12 H14 N4 O2 S1

RESIDUE   88T     69
CONECT      N2     3 C5   C7   C8
CONECT      O2     1 C5
CONECT      N3     2 C9   C10
CONECT      O3     1 C7
CONECT      C4     4 C5   C6   H1   H2
CONECT      N4     3 C11  C12  C22
CONECT      O4     2 O8   C10
CONECT      C5     3 N2   O2   C4
CONECT      N5     3 C13  C14  C16
CONECT      O5     1 C15
CONECT      C6     4 C4   C7   H5   H6
CONECT      N6     3 C17  C18  C24
CONECT      O6     2 O9   C15
CONECT      C7     3 N2   O3   C6
CONECT      N7     3 C19  C20  C23
CONECT      O7     1 C21
CONECT      C8     4 N2   C9   H9   H10
CONECT      O8     2 O4   C21
CONECT      C9     4 N3   C8   H11  H12
CONECT      O9     2 O6   C25
CONECT      C10    3 N3   O4   C11
CONECT      O10    1 C25
CONECT      C11    4 N4   C10  H13  H14
CONECT      C12    4 N4   C13  H15  H16
CONECT      C13    4 N5   C12  H17  H18
CONECT      C14    4 N5   C15  H19  H20
CONECT      C15    3 O5   O6   C14
CONECT      C16    4 N5   C17  H21  H22
CONECT      C17    4 N6   C16  H23  H24
CONECT      C18    4 N6   C19  H25  H26
CONECT      C19    4 N7   C18  H27  H28
CONECT      C20    4 N7   C21  H29  H30
CONECT      C21    3 O7   O8   C20
CONECT      C22    4 N4   C23  H31  H32
CONECT      C23    4 N7   C22  H33  H34
CONECT      C24    4 N6   C25  H35  H36
CONECT      C25    3 O9   O10  C24
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C24
END   
HET    88T             69
HETNAM     88T (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxida
HETNAM   2 88T nylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa
HETNAM   3 88T -1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-
HETNAM   4 88T 6,9,16-trione
FORMUL      88T    C22 H32 N6 O9

RESIDUE   88U     38
CONECT      C21    3 C03  C20  H1
CONECT      C15    3 C14  C16  H2
CONECT      C14    3 C15  N13  C19
CONECT      N13    2 C14  C11
CONECT      C12    4 C11  H3   H4   H5
CONECT      C11    3 N13  C12  N10
CONECT      C08    4 N07  H6   H7   H8
CONECT      C06    3 C05  N07  C20
CONECT      C09    3 N07  N10  C19
CONECT      C05    3 C06  C04  H9
CONECT      C04    3 C05  C03  H10
CONECT      C03    3 C21  C04  O02
CONECT      C01    4 O02  H11  H12  H13
CONECT      O02    2 C03  C01
CONECT      N07    3 C08  C06  C09
CONECT      N10    2 C11  C09
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C14  C09  C18
CONECT      C20    3 C21  C06  H17
CONECT      H1     1 C21
CONECT      H2     1 C15
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C05
CONECT      H10    1 C04
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
END   
HET    88U             38
HETNAM     88U N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine
FORMUL      88U    C17 H17 N3 O1

RESIDUE   88V     61
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C22    3 C23  C27  C21
CONECT      C25    3 C24  C26  C28
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C30    3 C29  O31  O32
CONECT      C33    3 C29  O34  O35
CONECT      C17    3 N19  N16  O18
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C22  C20 H211 H212
CONECT      C28    4 C25  C29 H281 H282
CONECT      C14    4 C12  C15 H141 H142
CONECT      C20    4 C21  N19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C29    4 C30  C33  C28  H29
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N19    3 C17  C20  H19
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O18    1 C17
CONECT      O32    2 C30  H32
CONECT      O35    2 C33  H35
CONECT      S10    2 C9   C2
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H29    1 C29
CONECT      H32    1 O32
CONECT      H35    1 O35
CONECT      H19    1 N19
CONECT      H16    1 N16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88V             61
HETNAM     88V (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OX
HETNAM   2 88V OPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID
FORMUL      88V    C24 H26 N4 O6 S1

RESIDUE   88W     39
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C2     4 C1   N3   H21  H22
CONECT      C17    3 C12  C16  H17
CONECT      C15    3 C14  C16  N20
CONECT      C12    3 C13  C17  N11
CONECT      C16    3 C17  C15  S18
CONECT      C19    3 C21  N20  S18
CONECT      C9     3 C8   N11  O10
CONECT      C4     3 N3   N6   O5
CONECT      C21    4 C19 H211 H212 H213
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   N6  H71C H72C
CONECT      N20    2 C15  C19
CONECT      N3     3 C2   C4   H3
CONECT      N11    3 C12  C9   H11
CONECT      N6     3 C4   C7   H6
CONECT      O10    1 C9
CONECT      O5     1 C4
CONECT      S18    2 C16  C19
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 N6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H3     1 N3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    88W             39
HETSYN     88W 3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-
HETNAM     88W N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl
HETNAM   2 88W )-beta-alaninamide
FORMUL      88W    C14 H18 N4 O2 S1

RESIDUE   88X     33
CONECT      CAA    3 CAB  NAD  OAJ
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  NAF  CAN
CONECT      NAD    2 CAA  CAE
CONECT      CAE    3 NAD  NAF  NAI
CONECT      NAF    3 CAC  CAE  CAG
CONECT      CAG    3 NAF  CAH  HAG
CONECT      CAH    3 CAG  NAI  CAK
CONECT      NAI    3 CAE  CAH HNAI
CONECT      OAJ    1 CAA
CONECT      CAK    3 CAH  CAL  OAM
CONECT      CAL    3 CAK  CAP  CAT
CONECT      OAM    1 CAK
CONECT      CAN    4 CAC  CAO H1AN H2AN
CONECT      CAO    4 CAN H1AO H2AO H3AO
CONECT      CAP    3 CAL  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAL  CAS  HAT
CONECT      HAB    1 CAB
CONECT      HAG    1 CAG
CONECT     HNAI    1 NAI
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AO    1 CAO
CONECT     H2AO    1 CAO
CONECT     H3AO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    88X             33
HETNAM     88X 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)
HETNAM   2 88X -one
FORMUL      88X    C15 H13 N3 O2

RESIDUE   88Y     30
CONECT      C4     3 C8   C2   H1
CONECT      C5     3 C7   C9   H2
CONECT      C6     3 C8   C3   C9
CONECT      C7     3 C5   C10  C11
CONECT      C8     3 C4   C6   N15
CONECT      C10    3 C7   C12  N14
CONECT      C13    4 C11  H3   H4   H5
CONECT      C1     3 C2   C3   H6
CONECT      C2     3 C4   C1   H7
CONECT      C3     3 C6   C1   H8
CONECT      C9     3 C5   C6   N14
CONECT      C11    3 C7   C13  O16
CONECT      C12    4 C10  H9   H10  H11
CONECT      N14    3 C10  C9   H12
CONECT      N15    3 C8   H13  H14
CONECT      O16    1 C11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N14
CONECT      H13    1 N15
CONECT      H14    1 N15
END   
HET    88Y             30
HETNAM     88Y 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-on
HETNAM   2 88Y e
FORMUL      88Y    C13 H14 N2 O1

RESIDUE   88Z     80
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   O13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   O14
CONECT      O11    2 C1   C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      O13    2 C2   C23
CONECT      O14    2 C10  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      N22    3 C18  C32 HN22
CONECT      C23    4 O13  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  O29  H28 H28A
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    4 N26  C30  H31 H31A
CONECT      C32    3 N22  C33  O36
CONECT      C33    4 C32  C34  C45  C46
CONECT      C34    3 C33  N35  O37
CONECT      N35    3 C34  C38 HN35
CONECT      O36    1 C32
CONECT      O37    1 C34
CONECT      C38    3 N35  C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  F44
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  H43
CONECT      F44    1 C41
CONECT      C45    4 C33  C46  H45 H45A
CONECT      C46    4 C33  C45  H46 H46A
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN35    1 N35
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
END   
HET    88Z             80
HETNAM     88Z N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)qu
HETNAM   2 88Z inolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane
HETNAM   3 88Z -1,1-dicarboxamide
FORMUL      88Z    C34 H34 F2 N4 O6

RESIDUE   890     38
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C21
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  N07  C20
CONECT      N07    3 C06  C08  C09
CONECT      C08    4 N07  H6   H7   H8
CONECT      C09    3 N07  C10  C19
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C09  C14  C18
CONECT      C20    3 C06  C21  H14
CONECT      C21    3 C03  C20  N22
CONECT      N22    3 C21  H15  H16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 N22
END   
HET    890             38
HETNAM     890 4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-o
HETNAM   2 890 ne
FORMUL      890    C17 H16 N2 O3

RESIDUE   891     47
CONECT      C16    3 N15  N17  N19
CONECT      C13    3 C11  C12  C14
CONECT      C11    3 C13  C10  H11
CONECT      C12    3 C13  N8   N17
CONECT      C10    3 C11  O20  C9
CONECT      C1     4 C2   C3   N19  H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C5     4 S4   H5   H5A  H5B
CONECT      N8     3 C12  C9   C22
CONECT      C3     4 C1   S4   H3   H3A
CONECT      F29    1 C25
CONECT      C25    3 F29  C24  C26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C21  H23
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  F28  C21
CONECT      F28    1 C27
CONECT      C21    3 C23  C27  O20
CONECT      O20    2 C10  C21
CONECT      C9     3 C10  N8   O18
CONECT      O18    1 C9
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C16  C14
CONECT      N17    2 C16  C12
CONECT      C22    4 N8   H22 H22A H22B
CONECT      N19    3 C16  C1  HN19
CONECT      S4     4 C5   C3   O6   O7
CONECT      O6     1 S4
CONECT      O7     1 S4
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN19    1 N19
END   
HET    891             47
HETNAM     891 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(m
HETNAM   2 891 ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-
HETNAM   3 891 one
FORMUL      891    C18 H18 F2 N4 O4 S1

RESIDUE   892     54
CONECT     BR22    1 C13
CONECT      C13    3BR22  C14  C12
CONECT      C14    3 C13  O20  C15
CONECT      O20    2 C14  H20
CONECT      C15    3 C14 BR21  C16
CONECT     BR21    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C03
CONECT      C03    3 C11  O19  C9
CONECT      O19    1 C03
CONECT      C9     3 C03  C8   C5
CONECT      C8     3 C9   C17  O7
CONECT      C17    4 C8   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C8   C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   S01
CONECT      C1     3 C6   C2   H1
CONECT      S01    4 C2   O01  O02  N01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N01    3 S01  C02  H01
CONECT      C02    3 N01  C01  C04
CONECT      C01    3 C02  C05  H2
CONECT      C04    3 C02  C07  H04
CONECT      C07    3 C04  C06  H07
CONECT      C06    3 C07  C05  S02
CONECT      C05    3 C01  C06  H05
CONECT      S02    4 C06  O05  O03  N02
CONECT      O05    1 S02
CONECT      O03    1 S02
CONECT      N02    3 S02 H021 H022
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H01    1 N01
CONECT      H2     1 C01
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H05    1 C05
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    892             54
HETNAM     892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 892 SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
FORMUL      892    C23 H18 Br2 N2 O7 S2

RESIDUE   893     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O22
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C3   N1   H91  H92
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   C14  O1
CONECT      C14    3 C8   N16  C20
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  C18  O36
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      O22    2 C5   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C34    2 C18  N35
CONECT      N35    1 C34
CONECT      O36    2 C17  C37
CONECT      C37    4 O36  C7  H371 H372
CONECT      C7     4 C37  H71  H72  H73
CONECT      O1     1 C8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    893             44
HETSYN     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5
HETSYN   2 893 -CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBO
HETSYN   3 893 XAMIDE
HETNAM     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARB
HETNAM   2 893 OXAMIDE
FORMUL      893    C18 H19 N3 O4

RESIDUE   894     52
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     4 C4   C6  H9C1 H9C2
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     4 C9   S1  H6C1 H6C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    894             52
HETNAM     894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 894 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFON
HETNAM   3 894 AMIDE
FORMUL      894    C17 H24 Cl1 N3 O5 S2

RESIDUE   895     50
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C6   H9
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     3 C9   S1   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H9     1 C9
END   
HET    895             50
HETNAM     895 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 895 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFON
HETNAM   3 895 AMIDE
FORMUL      895    C17 H22 Cl1 N3 O5 S2

RESIDUE   896     55
CONECT      O2     1 C21
CONECT      C21    3 O2   N2   C17
CONECT      N2     3 C21  C6   C22
CONECT      C6     4 N2   C5  H6C1 H6C2
CONECT      C5     4 C6  H5C1 H5C2 H5C3
CONECT      C22    4 N2   C24  C23  H22
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C17    3 C21  C16  C18
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C15  O3
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C20  C18
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    3 C17  C19  H18
CONECT      O3     2 C14  C1
CONECT      C1     4 O3   C7  H1C1 H1C2
CONECT      C7     4 C1   C8   N3   H7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N3     3 C7   C9   H3
CONECT      C9     3 N3   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   C13  H12
CONECT      C13    3 C9   C12  H13
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H22    1 C22
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H3     1 N3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    896             55
HETNAM     896 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAM
HETNAM   2 896 INO)PROPYL]OXY}BENZAMIDE
FORMUL      896    C21 H29 N3 O2

RESIDUE   897     71
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C7     4 C8   N3   C1   H7
CONECT      N3     3 C7   C9   H3
CONECT      C9     3 N3   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      C1     4 C7   O3  H1C1 H1C2
CONECT      O3     2 C1   C14
CONECT      C14    3 O3   C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C20  C18
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C18  C16  C21
CONECT      C21    3 C17  O2   N2
CONECT      O2     1 C21
CONECT      N2     3 C21  C22  C6
CONECT      C22    4 N2   C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C6     4 N2   C5  H6C1 H6C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     3 C5   O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   C3   H1
CONECT      C3     4 N1   C25  C26  C2
CONECT      C25    4 C3  H251 H252 H253
CONECT      C26    4 C3  H261 H262 H263
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H7     1 C7
CONECT      H3     1 N3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 N1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
END   
HET    897             71
HETNAM     897 N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHY
HETNAM   2 897 L-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
FORMUL      897    C26 H38 N4 O3

RESIDUE   898     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      S2     2 C1   C4
CONECT      C4     3 C3   S2   C5
CONECT      C5     3 C4   C6  H51C
CONECT      C6     3 C5   S1  H61C
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C50  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C50    3 C12  O3   N2
CONECT      O3     1 C50
CONECT      N2     3 C14  C50  C15
CONECT      C15    3 N2   C21  C22
CONECT      C21    3 C15  F1   C24
CONECT      F1     1 C21
CONECT      C22    3 C15  C26  H22
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C24  C28
CONECT      C24    3 C21  C27  H24
CONECT      C28    4 C27  C8   N3   H28
CONECT      C8     4 C28 H81C H82C H83C
CONECT      N3     3 C28  C9   C7
CONECT      C9     4 N3  H91C H92C H93C
CONECT      C7     4 N3  H71C H72C H73C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H61C    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
END   
HET    898             53
HETNAM     898 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIM
HETNAM   2 898 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]
HETNAM   3 898 ETHENESULFONAMIDE
FORMUL      898    C20 H23 Cl1 F1 N3 O3 S2

RESIDUE   89A     47
CONECT      CAD    4 CBF HAD1 HAD2 HAD3
CONECT      CBB    3 CBC  NBJ  OBM
CONECT      CBC    4 CBB  CBD  NBK  HBC
CONECT      CBD    4 CBC HBD1 HBD2 HBD3
CONECT      CBE    3 CBF  NBK  OBN
CONECT      CBF    4 CAD  CBE  O3   HBF
CONECT      NBJ    3 CBB HBJ1 HBJ2
CONECT      NBK    3 CBC  CBE  HBK
CONECT      OBM    1 CBB
CONECT      OBN    1 CBE
CONECT      C1     4 C2   O5   O6   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 CBF  C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C1   C6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H81C H82C H83C
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HBF    1 CBF
CONECT      HBC    1 CBC
CONECT     HBJ1    1 NBJ
CONECT     HBJ2    1 NBJ
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT      HBK    1 NBK
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    89A             47
HETNAM     89A 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,
HETNAM   2 89A 8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]pro
HETNAM   3 89A panamide
FORMUL      89A    C14 H23 N3 O7

RESIDUE   89C     37
CONECT      C21    3 C03  C20  O22
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  O12  O13
CONECT      C15    3 C14  C16  H2
CONECT      C14    3 C15  O13  C19
CONECT      C01    4 O02  H3   H4   H5
CONECT      O02    2 C01  C03
CONECT      C03    3 C21  O02  C04
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  N07  C20
CONECT      N07    3 C06  C08  C09
CONECT      C08    4 N07  H8   H9   H10
CONECT      C09    3 C10  N07  C19
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C09  C18
CONECT      C20    3 C21  C06  H14
CONECT      O22    2 C21  H15
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 O22
END   
HET    89C             37
HETNAM     89C 4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2
HETNAM   2 89C -one
FORMUL      89C    C17 H15 N1 O4

RESIDUE   89D     60
CONECT      C4     3 C7   C11  H4
CONECT      C5     3 C11  C12  H5
CONECT      C6     3 C15  C3   C9
CONECT      C7     3 C4   C10  C18
CONECT      C8     3 C1   C3   N26
CONECT      C10    3 C7   C12  O30
CONECT      C13    3 C17  C16  H13
CONECT      C15    3 C6   C14  C16
CONECT      C17    3 C13  N25  O27
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  O31 H212 H211
CONECT      C22    4 C24 H223 H222 H221
CONECT      C24    4 C22  S34 H241 H242
CONECT      C1     3 C8   C2   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C6   C8   H3
CONECT      C9     3 C6   C2   O30
CONECT      C11    3 C4   C5   F32
CONECT      C12    3 C5   C10  F33
CONECT      C14    3 C15  N25  H14
CONECT      C16    3 C13  C15  O31
CONECT      C18    4 C7   C19 H182 H181
CONECT      C19    4 C20  C18 H191 H192
CONECT      C23    4 N25 H233 H231 H232
CONECT      N25    3 C17  C14  C23
CONECT      N26    3 C8   S34  H26
CONECT      O27    1 C17
CONECT      O28    2 S34  H6
CONECT      O29    2 S34  H7
CONECT      O30    2 C10  C9
CONECT      O31    2 C21  C16
CONECT      F32    1 C11
CONECT      F33    1 C12
CONECT      S34    4 C24  N26  O28  O29
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H233    1 C23
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H6     1 O28
CONECT      H7     1 O29
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 N26
END   
HET    89D             60
HETNAM     89D 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-d
HETNAM   2 89D ifluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6
HETNAM   3 89D ]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
FORMUL      89D    C24 H26 F2 N2 O5 S1

RESIDUE   89E     29
CONECT      N1     3 N3   C6   HN1
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   C21
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C10  HC8
CONECT      C10    3 C8   N12 HC10
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C15 HC13
CONECT      C15    3 C7   C13 HC15
CONECT      C17    4 C5   C20 H171 H172
CONECT      C20    3 C17  C21  C28
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24 HC22
CONECT      C24    3 C22  C26 HC24
CONECT      C26    3 C24  C28 HC26
CONECT      C28    3 C20  C26 HC28
CONECT      HC8    1 C8
CONECT     HC10    1 C10
CONECT     HC13    1 C13
CONECT     HC15    1 C15
CONECT     H171    1 C17
CONECT     HC22    1 C22
CONECT     HC24    1 C24
CONECT     HC26    1 C26
CONECT     HC28    1 C28
CONECT      HN1    1 N1
CONECT     H172    1 C17
END   
HET    89E             29
HETNAM     89E 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole
FORMUL      89E    C15 H11 N3

RESIDUE   89F     48
CONECT      C7     3 C10  C13  S2
CONECT      C6     4 C2   N1   C20  H1
CONECT      C10    3 C7   C16  C20
CONECT      C9     3 C2   C12  H2
CONECT      C4     3 C3   C12  H3
CONECT      C2     3 C6   C9   C1
CONECT      N1     3 C6   C14  C17
CONECT      N2     3 C5   C11  C18
CONECT      C1     3 C2   C3   S2
CONECT      C3     3 C4   C1   H6
CONECT      C5     4 N2   H7   H8   H9
CONECT      C8     4 S1   H10  H11  H12
CONECT      C11    4 N2   C17  H13  H14
CONECT      C12    3 C9   C4   S1
CONECT      C13    3 C7   C15  H15
CONECT      C14    4 N1   C18  H16  H17
CONECT      C15    3 C13  C19  H18
CONECT      C16    3 C10  C19  H19
CONECT      C17    4 N1   C11  H20  H21
CONECT      C18    4 N2   C14  H22  H23
CONECT      C19    3 C15  C16  H24
CONECT      C20    4 C6   C10  H25  H26
CONECT      S1     2 C8   C12
CONECT      S2     2 C7   C1
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
END   
HET    89F             48
HETSYN     89F Methiothepin; Metitepine
HETNAM     89F 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b
HETNAM   2 89F ][1]benzothiepin-5-yl]piperazine
FORMUL      89F    C20 H24 N2 S2

RESIDUE   89G     39
CONECT      C4     3 C8   C1   H1
CONECT      C5     3 C2   C9   H2
CONECT      C6     3 C10  C2   H3
CONECT      C7     3 C3   C11  H4
CONECT      C8     3 C4   C11  H5
CONECT      C10    3 C6   C12  C14
CONECT      C13    3 C15  C16  H6
CONECT      C15    3 C13  C14  O23
CONECT      C17    4 N20  H7   H8   H9
CONECT      C1     3 C4   C3   H10
CONECT      C2     3 C5   C6   H11
CONECT      C3     3 C7   C1   H12
CONECT      C9     3 C5   C12  H13
CONECT      C11    3 C7   C8   O22
CONECT      C12    3 C10  C9   O22
CONECT      C14    3 C10  C15  N19
CONECT      C16    3 C13  N20  O21
CONECT      C18    4 O23  H14  H15  H16
CONECT      N19    2 C14  N20
CONECT      N20    3 C17  C16  N19
CONECT      O21    1 C16
CONECT      O22    2 C11  C12
CONECT      O23    2 C15  C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    89G             39
HETNAM     89G 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-o
HETNAM   2 89G ne
FORMUL      89G    C18 H16 N2 O3

RESIDUE   89H     27
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C10  O3
CONECT      C6     4 C7   O3   H2   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     4 C6   C8   C9   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C7   C8   H8   H9
CONECT      C10    3 C5   C11  H10
CONECT      C12    3 C11  C3   C1
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C12  C2
CONECT      O1     1 C1
CONECT      C1     3 C12  N1   O1
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    89H             27
HETNAM     89H 6-(cyclopropylmethoxy)phthalazine-1,4-dione
FORMUL      89H    C12 H10 N2 O3

RESIDUE   89I     54
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C41
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N6   N52
CONECT      N6     2 C1   C5
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N43
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C18    3 N19  C23  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  N32
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C42
CONECT      C27    4 C28  N32 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C20  C27  C31
CONECT      C41    2 C3   C42
CONECT      C42    2 C23  C41
CONECT      N43    3 C11  C44  C48
CONECT      C44    4 N43 H441 H442 H443
CONECT      C48    4 N43 H481 H482 H483
CONECT      N52    3 C5  H521 H522
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H521    1 N52
CONECT     H522    1 N52
END   
HET    89I             54
HETNAM     89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN
HETNAM   2 89I -3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
FORMUL      89I    C23 H24 N6 O1

RESIDUE   89J     29
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C10  C9   H3
CONECT      C8     3 C6   C9   N13
CONECT      C10    3 C7   N14  O16
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 C4   C1   H5
CONECT      C3     3 C5   C1   H6
CONECT      C9     3 C7   C8   N15
CONECT      C11    4 N14  H7   H8   H9
CONECT      C12    4 N15  H10  H11  H12
CONECT      N13    2 C8   N14
CONECT      N14    3 C10  C11  N13
CONECT      N15    3 C9   C12  H13
CONECT      O16    1 C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N15
END   
HET    89J             29
HETNAM     89J 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
FORMUL      89J    C12 H13 N3 O1

RESIDUE   89L     59
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   O11
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C9   O11  H4
CONECT      C13    3 C3   C12  H5
CONECT      C15    4 N14  H6   H7   H8
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C17  C21  O23
CONECT      C24    4 O23  C25  H11  H12
CONECT      C26    3 C28  C25  C27
CONECT      C28    4 C26  C29  H13  H14
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N14
CONECT      C3     3 C4   C13  C2
CONECT      C9     3 C8   C10  H15
CONECT      O11    2 C7   C10
CONECT      C12    3 C6   C13  H16
CONECT      N14    3 C15  C2   C16
CONECT      C16    4 C17  N14  H17  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      O23    2 C22  C24
CONECT      C25    3 C24  C26  H21
CONECT      C27    4 C26  H22  H23  H24
CONECT      C29    4 C28  C30  H25  H26
CONECT      C30    3 C29  O32  O31
CONECT      O32    2 C30  H27
CONECT      O31    1 C30
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C9
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 O32
END   
HET    89L             59
HETNAM     89L (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]
HETNAM   2 89L methyl]phenoxy]-4-methyl-hex-4-enoic acid
FORMUL      89L    C26 H27 N1 O5

RESIDUE   89M     90
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    4 CAA  CAQ  H4   H5
CONECT      CAQ    4 CAO  CAR  H6   H7
CONECT      CAR    4 CAQ  CAS  H8   H9
CONECT      CAS    4 CAR  CAT  H10  H11
CONECT      CAT    4 CAS  CAU  H12  H13
CONECT      CAU    4 CAT  CAV  H14  H15
CONECT      CAV    4 CAU  NBD  H16  H17
CONECT      NBD    3 CAV  C    H18
CONECT      C      3 NBD  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H19
CONECT      N      3 CA   CBH  H20
CONECT      CBH    3 N    OAD  CBO
CONECT      OAD    1 CBH
CONECT      CBO    4 CBH  CAY  CAZ  H21
CONECT      CAY    4 CBO  CAW  H22  H23
CONECT      CAW    4 CAY  CBN  H24  H25
CONECT      CBN    4 CAW  CAP  CAX  H26
CONECT      CAP    4 CBN  NAB  H27  H28
CONECT      NAB    3 CAP  H29  H30
CONECT      CAX    4 CBN  CAZ  H32  H33
CONECT      CAZ    4 CBO  CAX  H34  H35
CONECT      CB     4 CA   CG   H36  H37
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H38
CONECT      CE2    3 CD2  CZ   H39
CONECT      CD1    3 CG   CE1  H40
CONECT      CE1    3 CD1  CZ   H41
CONECT      CZ     3 CE2  CE1  OH
CONECT      OH     2 CZ   CBA
CONECT      CBA    4 OH   CBK  H42  H43
CONECT      CBK    3 CBA  NBC  CAK
CONECT      NBC    2 CBK  CBM
CONECT      CBM    3 NBC  CAM  CBL
CONECT      CAM    3 CBM  CAF  H44
CONECT      CAF    3 CAM  CAE  H45
CONECT      CAE    3 CAF  CAL  H46
CONECT      CAL    3 CAE  CBL  H47
CONECT      CBL    3 CBM  CAL  CAN
CONECT      CAN    3 CBL  CAK  H48
CONECT      CAK    3 CBK  CAN  H49
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 NBD
CONECT      H19    1 CA
CONECT      H20    1 N
CONECT      H21    1 CBO
CONECT      H22    1 CAY
CONECT      H23    1 CAY
CONECT      H24    1 CAW
CONECT      H25    1 CAW
CONECT      H26    1 CBN
CONECT      H27    1 CAP
CONECT      H28    1 CAP
CONECT      H29    1 NAB
CONECT      H30    1 NAB
CONECT      H32    1 CAX
CONECT      H33    1 CAX
CONECT      H34    1 CAZ
CONECT      H35    1 CAZ
CONECT      H36    1 CB
CONECT      H37    1 CB
CONECT      H38    1 CD2
CONECT      H39    1 CE2
CONECT      H40    1 CD1
CONECT      H41    1 CE1
CONECT      H42    1 CBA
CONECT      H43    1 CBA
CONECT      H44    1 CAM
CONECT      H45    1 CAF
CONECT      H46    1 CAE
CONECT      H47    1 CAL
CONECT      H48    1 CAN
CONECT      H49    1 CAK
END   
HET    89M             90
HETNAM     89M Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-
HETNAM   2 89M octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide
FORMUL      89M    C35 H48 N4 O3

RESIDUE   89N     14
CONECT      C2     4 C4   O2   H1   H2
CONECT      C3     4 C5   O1   H3   H4
CONECT      C4     3 C2   C5   H5
CONECT      C5     3 C3   C4   H6
CONECT      O1     2 C3   H7
CONECT      O2     2 C2   H8
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 O1
CONECT      H8     1 O2
END   
HET    89N             14
HETNAM     89N (2E)-but-2-ene-1,4-diol
FORMUL      89N    C4 H8 O2

RESIDUE   89O     49
CONECT      C10    3 C05  C09 H101
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18  O22
CONECT      C21    4 O20 H213 H211 H212
CONECT      C24    4 O23 H242 H243 H241
CONECT      C28    4 C02  O27 H281 H282
CONECT      C01    4 C02  C06  O29 H011
CONECT      C02    4 C28  C01  C03 H021
CONECT      C03    4 C02  C04  C25 H031
CONECT      C04    4 C03  C05  C14 H041
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  O13
CONECT      C09    3 C10  C08  O11
CONECT      O11    2 C09  C12
CONECT      C12    4 O11  O13 H121 H122
CONECT      O13    2 C08  C12
CONECT      C14    3 C15  C04  C19
CONECT      C16    3 C15  C17  O23
CONECT      C18    3 C17  C19  O20
CONECT      C19    3 C14  C18 H191
CONECT      O20    2 C21  C18
CONECT      O22    2 C17 H221
CONECT      O23    2 C24  C16
CONECT      C25    3 C03  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C28  C25
CONECT      O29    2 C01 H291
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H071    1 C07
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H191    1 C19
CONECT     H221    1 O22
CONECT     H291    1 O29
END   
HET    89O             49
HETNAM     89O (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-o
HETNAM   2 89O xidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3
HETNAM   3 89O ]benzodioxol-8-one
FORMUL      89O    C21 H20 O8

RESIDUE   89P     59
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   O5   C8
CONECT      O5     2 C4   N6
CONECT      N6     2 O5   C7
CONECT      C7     3 N6   C8   C30
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C17  C25  H26
CONECT      C27    3 C22  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27 HO29
CONECT      C30    3 C7   C31  C36
CONECT      C31    3 C30 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C30  C35 CL37
CONECT     CL37    1 C36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HO29    1 O29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    89P             59
HETNAM     89P 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol
HETNAM   2 89P -4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
FORMUL      89P    C29 H22 Cl2 N2 O4

RESIDUE   89Q     27
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C10  O2
CONECT      C6     4 C7   O2   H2   H3
CONECT      C11    3 C10  C2   H4
CONECT      C7     4 C6   C8   C9   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C7   C8   H8   H9
CONECT      C10    3 C5   C11  H10
CONECT      N1     3 C1   H11  H12
CONECT      C3     3 C4   C2   H13
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C11  C3   C1
CONECT      O2     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 C3
END   
HET    89Q             27
HETNAM     89Q 4-(cyclopropylmethoxy)benzamide
FORMUL      89Q    C11 H13 N O2

RESIDUE   89R     79
CONECT      C1     3 C7   C12  H1
CONECT      C2     3 C15  C16  H2
CONECT      C15    3 C2   C14  N1
CONECT      C14    3 C15  C13  C33
CONECT      C7     3 C1   C6   N
CONECT      C12    3 C1   C13  N1
CONECT      C10    4 C11  C9   H3   H4
CONECT      C3     3 C19  C20  H5
CONECT      C13    3 C14  C12  C30
CONECT      C11    3 C10  O1   O
CONECT      C6     3 C7   C8   C5
CONECT      C8     4 C6   H6   H7   H8
CONECT      C5     3 C6   C9   C4
CONECT      C9     4 C10  C5   H9   H10
CONECT      C4     3 C5   N    C
CONECT      O2     2 C27  H11
CONECT      O3     1 C27
CONECT      O1     2 C11  H12
CONECT      N      3 C7   C4   FE
CONECT      C      3 C4   C23  H13
CONECT      O      1 C11
CONECT      C16    3 C2   C17  N2
CONECT      C17    3 C16  C18  C28
CONECT      C18    3 C17  C19  C32
CONECT      C19    3 C3   C18  N2
CONECT      C20    3 C3   C21  N3
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C    C22  N3
CONECT      C24    4 C21  H14  H15  H16
CONECT      C25    4 C22  C26  H17  H18
CONECT      C26    4 C25  C27  H19  H20
CONECT      C27    3 O2   O3   C26
CONECT      C28    4 C17  C29  H21  H22
CONECT      C29    4 C28  H23  H24  H25
CONECT      C30    4 C13  C31  H26  H27
CONECT      C31    4 C30  H28  H29  H30
CONECT      C32    4 C18  H31  H32  H33
CONECT      C33    4 C14  F    F1   F2
CONECT      F      1 C33
CONECT      F1     1 C33
CONECT      F2     1 C33
CONECT      N1     3 C15  C12  FE
CONECT      N2     3 C16  C19  FE
CONECT      N3     3 C20  C23  FE
CONECT      FE     4 N    N1   N2   N3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O2
CONECT      H12    1 O1
CONECT      H13    1 C
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
END   
HET    89R             79
HETNAM     89R fluorinated heme
FORMUL      89R    C34 H33 F3 Fe1 N4 O4

RESIDUE   89S     84
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    4 CAA  CAO  H4   H5
CONECT      CAO    4 CAM  CAP  H6   H7
CONECT      CAP    4 CAO  CAQ  H8   H9
CONECT      CAQ    4 CAP  CAR  H10  H11
CONECT      CAR    4 CAQ  CAS  H12  H13
CONECT      CAS    4 CAR  CAT  H14  H15
CONECT      CAT    4 CAS  NBB  H16  H17
CONECT      NBB    3 CAT  C    H18
CONECT      C      3 NBB  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H19
CONECT      N      3 CA   CBF  H20
CONECT      CBF    3 N    OAD  CBK
CONECT      OAD    1 CBF
CONECT      CBK    4 CBF  CAW  CAX  H21
CONECT      CAW    4 CBK  CAU  H22  H23
CONECT      CAU    4 CAW  CBJ  H24  H25
CONECT      CBJ    4 CAU  CAN  CAV  H26
CONECT      CAN    4 CBJ  NAB  H27  H28
CONECT      NAB    3 CAN  H29  H30
CONECT      CAV    4 CBJ  CAX  H32  H33
CONECT      CAX    4 CBK  CAV  H34  H35
CONECT      CB     4 CA   CG   H36  H37
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H38
CONECT      CE2    3 CD2  CZ   H39
CONECT      CD1    3 CG   CE1  H40
CONECT      CE1    3 CD1  CZ   H41
CONECT      CZ     3 CE2  CE1  OH
CONECT      OH     2 CZ   CAY
CONECT      CAY    4 OH   CBG  H42  H43
CONECT      CBG    3 CAY  CAG  CAH
CONECT      CAG    3 CBG  CAE  H44
CONECT      CAE    3 CAG  NBA  H45
CONECT      NBA    2 CAE  CAF
CONECT      CAF    3 NBA  CAH  H46
CONECT      CAH    3 CBG  CAF  H47
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 NBB
CONECT      H19    1 CA
CONECT      H20    1 N
CONECT      H21    1 CBK
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 CAU
CONECT      H25    1 CAU
CONECT      H26    1 CBJ
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 NAB
CONECT      H30    1 NAB
CONECT      H32    1 CAV
CONECT      H33    1 CAV
CONECT      H34    1 CAX
CONECT      H35    1 CAX
CONECT      H36    1 CB
CONECT      H37    1 CB
CONECT      H38    1 CD2
CONECT      H39    1 CE2
CONECT      H40    1 CD1
CONECT      H41    1 CE1
CONECT      H42    1 CAY
CONECT      H43    1 CAY
CONECT      H44    1 CAG
CONECT      H45    1 CAE
CONECT      H46    1 CAF
CONECT      H47    1 CAH
END   
HET    89S             84
HETNAM     89S Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-
HETNAM   2 89S octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide
FORMUL      89S    C31 H46 N4 O3

RESIDUE   89T     53
CONECT      CBC    4 OBB  H1   H2   H3
CONECT      OBB    2 CBC  CAZ
CONECT      CAZ    4 OBB  CAY  H4   H5
CONECT      CAY    4 CAZ  CBA  NAX  H6
CONECT      CBA    4 CAY  H7   H8   H9
CONECT      NAX    3 CAY  CAA  H10
CONECT      CAA    3 NAX  NAB  CAF
CONECT      NAB    2 CAA  CAC
CONECT      CAF    3 CAA  CAE  H11
CONECT      CAE    3 CAF  CAD  H12
CONECT      CAD    3 CAE  NAG  CAC
CONECT      NAG    3 CAD  SAH  H13
CONECT      SAH    4 NAG  OAJ  OAK  NAI
CONECT      OAJ    1 SAH
CONECT      OAK    1 SAH
CONECT      NAI    3 SAH  CAL  CAM
CONECT      CAL    4 NAI  H14  H15  H16
CONECT      CAM    4 NAI  H17  H18  H19
CONECT      CAC    3 NAB  CAD  NAN
CONECT      NAN    3 CAC  CAO  H20
CONECT      CAO    3 NAN  CAT  CAP
CONECT      CAT    3 CAO  CAS  H21
CONECT      CAS    3 CAT  NAW  CAR
CONECT      NAW    3 CAS  NAV  H22
CONECT      NAV    2 NAW  NAU
CONECT      NAU    2 NAV  CAR
CONECT      CAR    3 CAS  NAU  CAQ
CONECT      CAQ    3 CAR  CAP  H23
CONECT      CAP    3 CAO  CAQ  H24
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAY
CONECT      H7     1 CBA
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 NAX
CONECT      H11    1 CAF
CONECT      H12    1 CAE
CONECT      H13    1 NAG
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 NAN
CONECT      H21    1 CAT
CONECT      H22    1 NAW
CONECT      H23    1 CAQ
CONECT      H24    1 CAP
END   
HET    89T             53
HETNAM     89T N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-
HETNAM   2 89T [(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine
FORMUL      89T    C17 H24 N8 O3 S

RESIDUE   89U     41
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C04  C08  C16
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  O15
CONECT      C11    3 C08  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  H9
CONECT      O15    1 C10
CONECT      C16    3 C07  C17  H10
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H14
CONECT      O23    2 C21  H15
CONECT      O24    2 C20  C25
CONECT      C25    4 O24  H16  H17  H18
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C22
CONECT      H15    1 O23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
END   
HET    89U             41
HETNAM     89U 10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-
HETNAM   2 89U 9-one
FORMUL      89U    C22 H16 O3

RESIDUE   89V     19
CONECT      OXT    2 C    H1
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   O2   H2
CONECT      CB     4 CA   CG2  CG1  O1
CONECT      CG2    4 CB   H3   H4   H5
CONECT      CG1    4 CB   H6   H7   H8
CONECT      O1     2 CB   H9
CONECT      O2     2 CA   H10
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 CG2
CONECT      H4     1 CG2
CONECT      H5     1 CG2
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 O1
CONECT      H10    1 O2
END   
HET    89V             19
HETNAM     89V (2S)-2,3-dihydroxy-3-methylbutanoic acid
FORMUL      89V    C5 H10 O4

RESIDUE   89W     31
CONECT      C10    3 C15  C02  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      O01    1 C02
CONECT      C02    3 C10  O01  N03
CONECT      N03    3 C02  C04  H3
CONECT      C04    4 N03  C05  C09  H4
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    4 C05  C07  H7   H8
CONECT      C07    4 C06  N08  H9   H10
CONECT      N08    3 C07  C09  H11
CONECT      C09    4 C04  N08  H13  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  H17
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 N03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 N08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
END   
HET    89W             31
HETNAM     89W N-[(3R)-piperidin-3-yl]benzamide
FORMUL      89W    C12 H16 N2 O1

RESIDUE   89X     58
CONECT      O1     2 N    H1
CONECT      N      3 O1   CA   H2
CONECT      CA     3 N    O2   CB
CONECT      O2     1 CA
CONECT      CB     4 CA   N2   CG   H3
CONECT      N2     3 CB   C3   H4
CONECT      C3     3 N2   O    C4
CONECT      O      1 C3
CONECT      C4     4 C3   C5   N3   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   C8   H8
CONECT      C7     4 C6   H9   H10  H11
CONECT      C8     4 C6   H12  H13  H14
CONECT      N3     3 C4   C9   H15
CONECT      C9     3 N3   O4   N4
CONECT      O4     1 C9
CONECT      N4     3 C9   C10  H16
CONECT      C10    4 N4   C11  H17  H18
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C14  C16  H22
CONECT      C16    3 C11  C15  H23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H24
CONECT      CE1    3 CD1  CZ   H25
CONECT      CZ     3 CE1  CE2  H26
CONECT      CE2    3 CZ   CD2  H27
CONECT      CD2    3 CG   CE2  H28
CONECT      H1     1 O1
CONECT      H2     1 N
CONECT      H3     1 CB
CONECT      H4     1 N2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 N3
CONECT      H16    1 N4
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 CD1
CONECT      H25    1 CE1
CONECT      H26    1 CZ
CONECT      H27    1 CE2
CONECT      H28    1 CD2
END   
HET    89X             58
HETNAM     89X (2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene
HETNAM   2 89X -1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentan
HETNAM   3 89X amide
FORMUL      89X    C22 H28 N4 O4

RESIDUE   89Y     18
CONECT      O2     2 C2   H1
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     3 C2   O1   O4
CONECT      O1     1 C1
CONECT      O4     2 C1   C4
CONECT      C4     4 O4   C3   H3   H4
CONECT      C3     4 C2   C4   O3   C5
CONECT      O3     2 C3   H5
CONECT      C5     4 C3   O5   H6   H7
CONECT      O5     2 C5   H8
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 O3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 O5
END   
HET    89Y             18
HETNAM     89Y (3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one
FORMUL      89Y    C5 H8 O5

RESIDUE   89Z     33
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C3   C1
CONECT      C5     3 C4   C12  O3
CONECT      C6     4 C7   O3   H2   H3
CONECT      C11    4 C7   C10  H4   H5
CONECT      C7     4 C6   C11  C8   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C12    3 C5   C13  H13
CONECT      C13    3 C14  C12  H14
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C14  C2
CONECT      O1     1 C1
CONECT      C1     3 C14  N1   O1
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
END   
HET    89Z             33
HETNAM     89Z 6-(cyclopentylmethoxy)phthalazine-1,4-dione
FORMUL      89Z    C14 H14 N2 O3

RESIDUE   8A0     56
CONECT      C5     3 C6   C4   C10
CONECT      C6     3 C5   N11  O1
CONECT      C8     2 C3   N9
CONECT      C2     3 N7   C3   O1
CONECT      N7     3 C2   H1   H2
CONECT      C12    4 C10  H3   H4   H5
CONECT      C16    3 C17  C15  H6
CONECT      F48    1 C33
CONECT      C33    4 F48  F46  F47  C17
CONECT      F46    1 C33
CONECT      F47    1 C33
CONECT      C17    3 C16  C33  C18
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C32  C20
CONECT      C32    3 C19  C43  C39
CONECT      C43    3 C32  C42  H8
CONECT      C42    3 C43  C41  H9
CONECT      C41    3 C42  C40  H10
CONECT      C40    3 C41  C39  H11
CONECT      C39    3 C32  C40  C50
CONECT      C50    4 C39  H12  H13  H14
CONECT      C20    3 C19  C15  H15
CONECT      C15    3 C16  C20  C4
CONECT      C4     4 C5   C15  C13  C3
CONECT      C13    4 C4   C34  C14  H16
CONECT      C34    4 C13  H17  H18  H19
CONECT      C14    4 C13  H20  H21  H22
CONECT      C3     3 C8   C2   C4
CONECT      N9     1 C8
CONECT      C10    3 C5   C12  N51
CONECT      N51    3 C10  N11  H23
CONECT      N11    2 C6   N51
CONECT      O1     2 C6   C2
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C43
CONECT      H9     1 C42
CONECT      H10    1 C41
CONECT      H11    1 C40
CONECT      H12    1 C50
CONECT      H13    1 C50
CONECT      H14    1 C50
CONECT      H15    1 C20
CONECT      H16    1 C13
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 N51
END   
HET    8A0             56
HETSYN     8A0 (s)-6-amino-4-isopropyl-3 methyl-4-(2'-methyl-5-(triflu
HETSYN   2 8A0 oromethyl)-[1,1'-biphenyl]-3-yl)-2,4-dihydropyrano[2,3-
HETSYN   3 8A0 c]pyrazole-5-carbonitrile
HETNAM     8A0 (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trif
HETNAM   2 8A0 luoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]py
HETNAM   3 8A0 razole-5-carbonitrile
FORMUL      8A0    C25 H23 F3 N4 O1

RESIDUE   8A1     16
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    H1
CONECT      CA     4 C    CB   O2   C3
CONECT      CB     4 CA   O1   H2   H3
CONECT      O1     2 CB   H4
CONECT      O2     2 CA   H5
CONECT      C3     4 CA   H6   H7   H8
CONECT      H1     1 O
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 O1
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
END   
HET    8A1             16
HETNAM     8A1 (2S)-2,3-dihydroxy-2-methylpropanoic acid
FORMUL      8A1    C4 H8 O4

RESIDUE   8A2     20
CONECT      C1     3 C3   C12  BR2
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C6   F5
CONECT      C6     3 C4   C7   C11
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     3 C8   O10  H6
CONECT      C11    3 C6   C12  H7
CONECT      C12    3 C1   C11  F13
CONECT      F5     1 C4
CONECT      F13    1 C12
CONECT      O10    1 C9
CONECT      BR2    1 C1
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
END   
HET    8A2             20
HETNAM     8A2 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
FORMUL      8A2    C9 H7 Br F2 O

RESIDUE   8A3     67
CONECT      F67    1 C56
CONECT      C56    4 F67  F64  F65  C54
CONECT      F64    1 C56
CONECT      F65    1 C56
CONECT      C54    4 C56  N51  H1   H2
CONECT      N51    3 C54  C55  S44
CONECT      C55    4 N51  H3   H4   H5
CONECT      S44    4 N51  O52  O53  C41
CONECT      O52    1 S44
CONECT      O53    1 S44
CONECT      C41    3 S44  C40  C42
CONECT      C40    3 C41  C39  H6
CONECT      C39    3 C40  C32  H7
CONECT      C42    3 C41  C43  H8
CONECT      C43    3 C42  C32  H9
CONECT      C32    3 C39  C43  C19
CONECT      C19    3 C32  C18  C20
CONECT      C18    3 C19  C17  H10
CONECT      C17    3 C18  C33  C16
CONECT      C33    4 C17  F49  F48  F47
CONECT      F49    1 C33
CONECT      F48    1 C33
CONECT      F47    1 C33
CONECT      C16    3 C17  C15  H11
CONECT      C20    3 C19  C15  H12
CONECT      C15    3 C16  C20  C4
CONECT      C4     4 C15  C13  C3   C5
CONECT      C13    4 C4   C34  C14  H13
CONECT      C34    4 C13  H14  H15  H16
CONECT      C14    4 C13  H17  H18  H19
CONECT      C3     3 C4   C8   C2
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      C2     3 C3   N7   O1
CONECT      N7     3 C2   H20  H21
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C12  N63
CONECT      C12    4 C10  H22  H23  H24
CONECT      N63    3 C10  N11  H25
CONECT      N11    2 N63  C6
CONECT      C6     3 C5   N11  O1
CONECT      O1     2 C2   C6
CONECT      H1     1 C54
CONECT      H2     1 C54
CONECT      H3     1 C55
CONECT      H4     1 C55
CONECT      H5     1 C55
CONECT      H6     1 C40
CONECT      H7     1 C39
CONECT      H8     1 C42
CONECT      H9     1 C43
CONECT      H10    1 C18
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 N7
CONECT      H21    1 N7
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 N63
END   
HET    8A3             67
HETSYN     8A3 (s)-3'-(6-amino-5-cyano-4-isopropyl-3-methyl-2,4-dihydr
HETSYN   2 8A3 opyrano[2,3-c]pyrazol-4-yl)-N-methyl-N-(2,2,2-trifluoro
HETSYN   3 8A3 ethyl)-5'-(trifluoromethyl)-[1,1'-biphenyl]-4-sulfonami
HETSYN   4 8A3 de
HETNAM     8A3 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2
HETNAM   2 8A3 ~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phen
HETNAM   3 8A3 yl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzen
HETNAM   4 8A3 esulfonamide
FORMUL      8A3    C27 H25 F6 N5 O3 S1

RESIDUE   8A4     65
CONECT      C7     3 C6   C8   H1
CONECT      C16    3 C17  C15  H2
CONECT      C20    3 C19  C15  H3
CONECT      C35    3 C36  C34  H4
CONECT      C40    3 C39  C34  H5
CONECT      C6     3 C7   C5   H6
CONECT      C17    3 C16  C18  H7
CONECT      C19    3 C20  C18  H8
CONECT      C36    3 C35  C37  H9
CONECT      C39    3 C40  C37  H10
CONECT      C23    3 C24  C22  H11
CONECT      C9     3 C10  C8   H12
CONECT      C24    3 C23  N25  H13
CONECT      C29    3 C28  N30  H14
CONECT      C22    3 C23  N21  H15
CONECT      C31    3 N30  N32  H16
CONECT      C10    3 C9   C5   C11
CONECT      C15    3 C16  C20  C14
CONECT      C34    3 C35  C40  C26
CONECT      C8     3 C7   C9   C26
CONECT      C13    3 C11  C3   C14
CONECT      C5     3 C6   C10  N4
CONECT      C18    3 C17  C19  N21
CONECT      C37    3 C36  C39 CL38
CONECT      C11    3 C10  C13 CL12
CONECT      C28    3 C29  C26  N32
CONECT      C3     3 C13  N4   O2
CONECT      C33    4 N32  H17  H18  H19
CONECT      C1     4 O2   H20  H21  H22
CONECT      C14    4 C15  C13  H23  H24
CONECT      C26    4 C34  C8   C28  O27
CONECT      N30    2 C29  C31
CONECT      N25    2 C24  N21
CONECT      N4     2 C5   C3
CONECT      N21    3 C22  C18  N25
CONECT      N32    3 C31  C28  C33
CONECT      O27    2 C26  H25
CONECT      O2     2 C3   C1
CONECT     CL38    1 C37
CONECT     CL12    1 C11
CONECT      H1     1 C7
CONECT      H2     1 C16
CONECT      H3     1 C20
CONECT      H4     1 C35
CONECT      H5     1 C40
CONECT      H6     1 C6
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C36
CONECT      H10    1 C39
CONECT      H11    1 C23
CONECT      H12    1 C9
CONECT      H13    1 C24
CONECT      H14    1 C29
CONECT      H15    1 C22
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 O27
END   
HET    8A4             65
HETNAM     8A4 (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]m
HETNAM   2 8A4 ethyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidaz
HETNAM   3 8A4 ol-5-yl)methanol
FORMUL      8A4    C31 H25 Cl2 N5 O2

RESIDUE   8A5     36
CONECT      C10    4 C09  O11  H1   H2
CONECT      C13    4 N08  C12  H3   H4
CONECT      C15    3 C03  C14  O16
CONECT      C17    4 O16  H5   H6   H7
CONECT      C01    4 O02  H8   H9   H10
CONECT      O02    2 C01  C03
CONECT      C03    3 C15  O02  C04
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  C14
CONECT      C07    4 C06  N08  H13  H14
CONECT      N08    3 C13  C07  C09
CONECT      C09    4 C10  N08  H16  H17
CONECT      O11    2 C10  C12
CONECT      C12    4 C13  O11  H18  H19
CONECT      C14    3 C15  C06  H20
CONECT      O16    2 C15  C17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
END   
HET    8A5             36
HETNAM     8A5 4-[(3,4-dimethoxyphenyl)methyl]morpholine
FORMUL      8A5    C13 H19 N1 O3

RESIDUE   8A6     74
CONECT      C5     3 C4   C6   C10
CONECT      C4     4 C5   C3   C16  C14
CONECT      C6     3 C5   N12  O1
CONECT      C3     3 C4   C2   C8
CONECT      C2     3 C3   N7   O1
CONECT      O36    1 S30
CONECT      S30    4 O36  O35  N34  C27
CONECT      O35    1 S30
CONECT      N34    3 S30  C38  C37
CONECT      C38    4 N34  H1   H2   H3
CONECT      C37    4 N34  C39  H4   H5
CONECT      C39    3 C37  C44  C40
CONECT      C44    3 C39  C43  H6
CONECT      C43    3 C44  C42  H7
CONECT      C42    3 C43  C41  H8
CONECT      C41    3 C42  C40  H9
CONECT      C40    3 C39  C41  H10
CONECT      C27    3 S30  C26  C28
CONECT      C26    3 C27  C25  H11
CONECT      C25    3 C26  C22  H12
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C28  C22  H14
CONECT      C22    3 C25  C29  C20
CONECT      C20    3 C22  C19  C21
CONECT      C19    3 C20  C18  H15
CONECT      C18    3 C19  C23  C17
CONECT      C23    4 C18  F33  F32  F31
CONECT      F33    1 C23
CONECT      F32    1 C23
CONECT      F31    1 C23
CONECT      C17    3 C18  C16  H16
CONECT      C21    3 C20  C16  H17
CONECT      C16    3 C4   C17  C21
CONECT      C14    4 C4   C24  C15  H18
CONECT      C24    4 C14  H19  H20  H21
CONECT      C15    4 C14  H22  H23  H24
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      N7     3 C2   H25  H26
CONECT      C10    3 C5   C13  N11
CONECT      C13    4 C10  H27  H28  H29
CONECT      N11    3 C10  N12  H30
CONECT      N12    2 C6   N11
CONECT      O1     2 C6   C2
CONECT      H1     1 C38
CONECT      H2     1 C38
CONECT      H3     1 C38
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C44
CONECT      H7     1 C43
CONECT      H8     1 C42
CONECT      H9     1 C41
CONECT      H10    1 C40
CONECT      H11    1 C26
CONECT      H12    1 C25
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C19
CONECT      H16    1 C17
CONECT      H17    1 C21
CONECT      H18    1 C14
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 N7
CONECT      H26    1 N7
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C13
CONECT      H30    1 N11
END   
HET    8A6             74
HETSYN     8A6 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2
HETSYN   2 8A6 ~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phen
HETSYN   3 8A6 yl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide
HETNAM     8A6 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2
HETNAM   2 8A6 ~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phen
HETNAM   3 8A6 yl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide
FORMUL      8A6    C32 H30 F3 N5 O3 S1

RESIDUE   8A7     52
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C03  C14  H2   H3
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C21  C19  S24
CONECT      C21    3 C20  C22  C16
CONECT      C22    3 C21  C23  H5
CONECT      C26    4 C25  C27  S32  H20
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  C03  O06
CONECT      C03    3 C13  C02  N04
CONECT      C05    3 C07  N04  O06
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C14    4 C13  O15  H13  H14
CONECT      C16    3 C17  C21  O15
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C20  C18  C25
CONECT      C23    3 C22  S24  H16
CONECT      C25    4 C26  C19  H17  H18
CONECT      C27    3 C26  N29  O28
CONECT      C30    3 N29  O31  S32
CONECT      N04    2 C03  C05
CONECT      N29    3 C27  C30  H19
CONECT      O06    2 C02  C05
CONECT      O15    2 C14  C16
CONECT      O28    1 C27
CONECT      O31    1 C30
CONECT      S24    2 C20  C23
CONECT      S32    2 C26  C30
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 N29
CONECT      H20    1 C26
END   
HET    8A7             52
HETSYN     8A7 Edaglitazone
HETNAM     8A7 (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy
HETNAM   2 8A7 ]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dio
HETNAM   3 8A7 ne
FORMUL      8A7    C24 H20 N2 O4 S2

RESIDUE   8A8     36
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C13  O3
CONECT      C6     4 C7   O3   H3   H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C11  C9   H12  H13
CONECT      C12    4 C11  C7   H14  H15
CONECT      C13    3 C14  C5   H16
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C2   C15
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   C15
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      C15    3 C14  C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
END   
HET    8A8             36
HETNAM     8A8 6-(cyclohexylmethoxy)phthalazine-1,4-dione
FORMUL      8A8    C15 H16 N2 O3

RESIDUE   8AA     65
CONECT      P      3 O5'  OP1  OP2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     3 C7   C20  H3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      N4     3 C8   C9   C12
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C3   C11  H7
CONECT      N7     2 C5   C8
CONECT      C8     3 N4   N7   N9
CONECT      C9     3 N4   C10  O11
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    3 C7   C22  H11
CONECT      O11    1 C9
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C3   C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C11  C19  H22
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    8AA             65
HETNAM     8AA 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydrox
HETNAM   2 8AA yphosphanyl)guanosine
FORMUL      8AA    C26 H25 N6 O7 P1

RESIDUE   8AB     31
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C12  H2   H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C01  C03  N07  H8
CONECT      C03    4 C02  N04  H9   H10
CONECT      N04    3 C03  C05  C08
CONECT      C05    4 N04  C06  H11  H12
CONECT      C06    4 C05  N07  H13  H14
CONECT      N07    3 C02  C06  H15
CONECT      C08    3 N04  C09  N14
CONECT      C09    3 C10  C08  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C13  C11  N14
CONECT      N14    2 C08  C12
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 N07
CONECT      H17    1 C09
CONECT      H18    1 C11
END   
HET    8AB             31
HETNAM     8AB (3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
FORMUL      8AB    C11 H17 N3

RESIDUE   8AC     28
CONECT      NAA    3 CAD HNAA HNAB
CONECT      OAB    1 CAK
CONECT      OAC    2 CAK HOAC
CONECT      CAD    4 NAA  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 OAB  OAC  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    8AC             28
HETSYN     8AC 8-aminocaprylic acid
HETNAM     8AC 8-aminooctanoic acid
FORMUL      8AC    C8 H17 N1 O2

RESIDUE   8AD     49
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N9     3 C9   H9A  H9B
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      ND2    3 CD5  CD7  CD8
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 ND2  CD4 HD51 HD52
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9A    1 N9
CONECT      H9B    1 N9
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    8AD             49
HETNAM     8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMID
HETNAM   2 8AD E
FORMUL      8AD    C20 H24 N4 O1

RESIDUE   8AE     30
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C11  O2
CONECT      C6     4 C7   O2   H2   H3
CONECT      C11    3 C5   C12  H4
CONECT      C7     4 C6   C8   C10  H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C7   C9   H10  H11
CONECT      C12    3 C11  C2   H12
CONECT      N1     3 C1   H13  H14
CONECT      C3     3 C4   C2   H15
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C12  C3   C1
CONECT      O2     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H15    1 C3
END   
HET    8AE             30
HETNAM     8AE 4-(cyclobutylmethoxy)benzamide
FORMUL      8AE    C12 H15 N O2

RESIDUE   8AF     59
CONECT      P      3 OP1  O5'  OP2
CONECT      OP1    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N4
CONECT      N3     3 C4   C2   H10
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H11  H12
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      OP2    2 P    H13
CONECT      N4     3 C8   C12  H14
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C15  C19  H18  H19
CONECT      C19    3 C18  C20  C1
CONECT      C20    3 C16  C19  C9
CONECT      C1     3 C19  C3   H20
CONECT      C3     3 C1   C7   H21
CONECT      C7     3 C3   C9   H22
CONECT      C9     3 C20  C7   H23
xxCONECT      H1     1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 N2
CONECT      H12    1 N2
xxCONECT      H13    1 OP2
CONECT      H14    1 N4
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C1
CONECT      H21    1 C3
CONECT      H22    1 C7
CONECT      H23    1 C9
END   
HET    8AF             59
HETNAM     8AF [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-(9~{H}-fluoren-3-yla
HETNAM   2 8AF mino)-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxol
HETNAM   3 8AF an-2-yl]methyl dihydrogen phosphite
FORMUL      8AF    C23 H23 N6 O6 P1

RESIDUE   8AG     68
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O2P    1 P
CONECT      O1P    2 P    H1P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3A
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H21N H22N
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     4 N9   N7   N29  H88
CONECT      N29    3 C8   C30  C32
CONECT      C30    3 N29  C45  O44
CONECT      C45    4 C30 H451 H452 H453
CONECT      O44    1 C30
CONECT      C32    3 N29  C31  C33
CONECT      C31    3 C32  C36  H31
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  C1
CONECT      C34    3 C35  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C1     3 C35  C39  HA
CONECT      C39    3 C1   C38  C43
CONECT      C38    3 C39  C37  C40
CONECT      C37    3 C34  C38  H37
CONECT      C43    3 C39  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C42  C40  H41
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H1     1 N1
CONECT      H7     1 N7
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      HA     1 C1
CONECT      H37    1 C37
CONECT      H43    1 C43
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H3A    1 O3'
CONECT      H41    1 C41
CONECT      H88    1 C8
xxCONECT      H3P    1 O3P
END   
HET    8AG             68
HETNAM     8AG 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(D
HETNAM   2 8AG IHYDROGEN PHOSPHATE)
FORMUL      8AG    C26 H27 N6 O8 P1

RESIDUE   8AH     43
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   CM8
CONECT      CM8    4 C8  HM82  HM8 HM81
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CM2  N1
CONECT      CM2    4 C2  HM23 HM22 HM21
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
xxCONECT     HOP2    1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HM82    1 CM8
CONECT      HM8    1 CM8
CONECT     HM81    1 CM8
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    8AH             43
HETNAM     8AH 5'-O-(dihydroxyphosphanyl)-2,8-dimethyladenosine
FORMUL      8AH    C12 H18 N5 O7 P1

RESIDUE   8AI     40
CONECT      CAJ    4 CAK  CAI  H1   H18
CONECT      CAK    4 CAJ  CAL  H2   H19
CONECT      CAL    4 CAK  CAH  H3   H20
CONECT      CAH    3 CAL  CAI  NAG
CONECT      CAI    3 CAJ  CAH  CAM
CONECT      CAM    3 CAI  NAN  CAO
CONECT      NAN    2 CAM  H4
CONECT      CAO    3 CAM  CAS  CAP
CONECT      CAS    4 CAO  CAR  H6   H7
CONECT      CAR    4 CAS  CAQ  H8   H9
CONECT      CAQ    4 CAR  CAP  H10  H11
CONECT      CAP    3 CAO  CAQ  NAG
CONECT      NAG    3 CAH  CAP  CAF
CONECT      CAF    4 NAG  CAE  H12  H13
CONECT      CAE    3 CAF  CAD  CAT
CONECT      CAD    3 CAE  CAC  H14
CONECT      CAC    3 CAD  CAB  H15
CONECT      CAB    3 CAC  FAA  CAU
CONECT      FAA    1 CAB
CONECT      CAU    3 CAB  CAT  H16
CONECT      CAT    3 CAE  CAU  H17
CONECT      H1     1 CAJ
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 NAN
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAD
CONECT      H15    1 CAC
CONECT      H16    1 CAU
CONECT      H17    1 CAT
CONECT      H18    1 CAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAL
END   
HET    8AI             40
HETNAM     8AI 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]
HETNAM   2 8AI dodeca-1(9),3(7)-dien-8-imine
FORMUL      8AI    C18 H19 F N2

RESIDUE   8AJ     44
CONECT      C10    3 C13  C05  H1
CONECT      C13    3 C10  C09  CL
CONECT      C15    3 C12  C19  H2
CONECT      C17    4 N    H3   H4   H5
CONECT      N01    3 C01  C02  C03
CONECT      C01    3 N01  C04  C05
CONECT      C02    3 N01  C06  N02
CONECT      C03    3 N01  N03  C07
CONECT      C04    3 C01  C08  C09
CONECT      C05    3 C10  C01  H6
CONECT      C06    3 C02  C08  H7
CONECT      N02    2 C02  N03
CONECT      N03    2 C03  N02
CONECT      C07    4 C03  C11  H8   H18
CONECT      C08    3 C04  C06  C12
CONECT      C09    3 C13  C04  H9
CONECT      C11    4 C07  N    H10  H19
CONECT      C12    3 C15  C08  C14
CONECT      N      3 C17  C11  C16
CONECT      C14    3 C12  C18  H11
CONECT      CL     1 C13
CONECT      C16    4 N    H12  H13  H14
CONECT      C18    3 C14  C    H15
CONECT      C19    3 C15  C    H16
CONECT      C      3 C18  C19  H17
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C
CONECT      H18    1 C07
CONECT      H19    1 C11
END   
HET    8AJ             44
HETSYN     8AJ PF-02929366
HETNAM     8AJ 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl
HETNAM   2 8AJ )-N,N-dimethylethan-1-amine
FORMUL      8AJ    C20 H19 Cl1 N4

RESIDUE   8AK     31
CONECT      C10    3 C08  C11  N15
CONECT      C13    4 C12  H1   H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  N04  H7
CONECT      C03    4 C02  H8   H9   H10
CONECT      N04    3 C02  C05  C08
CONECT      C05    4 N04  C06  C07  H11
CONECT      C06    4 C05  C07  H12  H13
CONECT      C07    4 C05  C06  H14  H15
CONECT      C08    3 C10  N04  O09
CONECT      O09    1 C08
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  O14
CONECT      O14    2 C12  N15
CONECT      N15    2 C10  O14
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C11
END   
HET    8AK             31
HETNAM     8AK N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-ca
HETNAM   2 8AK rboxamide
FORMUL      8AK    C11 H16 N2 O2

RESIDUE   8AM     60
CONECT      C5     4 C1   N4   H1   H2
CONECT      C6     3 N4   N7   N11
CONECT      C8     3 N7   C9   N18
CONECT      C10    3 N12  C9   N11
CONECT      N12    3 C10  C13  C15
CONECT      C13    3 N12  N14  H3
CONECT      C15    4 N12  C17  C16  H4
CONECT      C17    4 C15  H5   H6   H7
CONECT      C20    3 C19  N21  H8
CONECT      C26    4 N21  H9   H10  H11
CONECT      C1     4 C5   C2   N28  H12
CONECT      C2     4 C1   C3   F27  H13
CONECT      C3     4 C2   N4   H14  H15
CONECT      N4     3 C5   C6   C3
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   C10  N14
CONECT      N11    2 C6   C10
CONECT      N14    2 C13  C9
CONECT      C16    4 C15  H16  H17  H18
CONECT      N18    3 C8   C19  H19
CONECT      C19    3 C20  N18  C23
CONECT      N21    3 C20  C26  N22
CONECT      N22    2 N21  C23
CONECT      C23    3 C19  N22  O24
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H20  H21  H22
CONECT      F27    1 C2
CONECT      N28    3 C1   C29  H23
CONECT      C29    3 N28  C30  O32
CONECT      C30    4 C29  C31  H24  H25
CONECT      C31    4 C30  H26  H27  H28
CONECT      O32    1 C29
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N18
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N28
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C31
END   
HET    8AM             60
HETNAM     8AM N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazo
HETNAM   2 8AM l-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-
HETNAM   3 8AM 3-yl]propanamide
FORMUL      8AM    C20 H28 F1 N9 O2

RESIDUE   8AN     38
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' HN3' HN3A
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     HN3A    1 N3'
END   
HET    8AN             38
HETNAM     8AN 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
FORMUL      8AN    C10 H15 N6 O6 P1

RESIDUE   8AO     69
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   C5   C13  C15
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N11  O1
CONECT      C8     2 C3   N9
CONECT      C10    3 C5   C12  N54
CONECT      C12    4 C10  H1   H2   H3
CONECT      C13    4 C4   C14  C34  H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      C15    3 C4   C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  C33
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  C32
CONECT      C20    3 C15  C19  H10
CONECT      O52    1 S44
CONECT      S44    4 O52  O51  C56  C41
CONECT      O51    1 S44
CONECT      C56    4 S44  C57  H11  H12
CONECT      C57    3 C56  C62  C58
CONECT      C62    3 C57  C61  H13
CONECT      C61    3 C62  C60  H14
CONECT      C60    3 C61  C59  H15
CONECT      C59    3 C60  C58  H16
CONECT      C58    3 C57  C59  H17
CONECT      C41    3 S44  C40  C42
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C40  C32  H19
CONECT      C42    3 C41  C43  H20
CONECT      C43    3 C42  C32  H21
CONECT      C32    3 C19  C39  C43
CONECT      C33    4 C17  F49  F48  F47
CONECT      F49    1 C33
CONECT      F48    1 C33
CONECT      F47    1 C33
CONECT      C34    4 C13  H22  H23  H24
CONECT      N9     1 C8
CONECT      N7     3 C2   H25  H26
CONECT      N54    3 C10  N11  H27
CONECT      N11    2 C6   N54
CONECT      O1     2 C2   C6
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C56
CONECT      H12    1 C56
CONECT      H13    1 C62
CONECT      H14    1 C61
CONECT      H15    1 C60
CONECT      H16    1 C59
CONECT      H17    1 C58
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 C42
CONECT      H21    1 C43
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 N7
CONECT      H26    1 N7
CONECT      H27    1 N54
END   
HET    8AO             69
HETSYN     8AO (S)-6-amino-4-(4'-(benzylsulfonyl)-5-(trifluoromethyl)-
HETSYN   2 8AO [1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydrop
HETSYN   3 8AO yrano[2,3 -c]pyrazole-5-carbonitrile
HETNAM     8AO (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfony
HETNAM   2 8AO lphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}
HETNAM   3 8AO -pyrano[2 ,3-c]pyrazole-5-carbonitrile
FORMUL      8AO    C31 H27 F3 N4 O3 S1

RESIDUE   8AP     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    8AP             28
HETNAM     8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE
FORMUL      8AP    C12 H13 N3

RESIDUE   8AQ     40
CONECT      C4     3 C12  C3   O2
CONECT      C14    3 C13  C2   C15
CONECT      C5     4 C6   O2   H1   H2
CONECT      C6     4 C5   C11  C7   H3
CONECT      C11    4 C6   C10  H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C11  C9   H12  H13
CONECT      C12    3 C4   C13  H14
CONECT      C13    3 C14  C12  H15
CONECT      N1     3 C15  H16  H17
CONECT      C3     3 C4   C2   H18
CONECT      C1     4 O1   H19  H20  H21
CONECT      O1     2 C1   C2
CONECT      C2     3 C14  C3   O1
CONECT      O2     2 C4   C5
CONECT      C15    3 C14  N1   O3
CONECT      O3     1 C15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 N1
CONECT      H17    1 N1
CONECT      H18    1 C3
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
END   
HET    8AQ             40
HETNAM     8AQ 4-(cyclohexylmethoxy)-2-methoxy-benzamide
FORMUL      8AQ    C15 H21 N O3

RESIDUE   8AR      6
CONECT      AS     4 O1   O2   O3   O4
CONECT      O1     1 AS
CONECT      O2     2 AS   HO2
CONECT      O3     1 AS
CONECT      O4     1 AS
CONECT      HO2    1 O2
END   
HET    8AR              6
HETNAM     8AR hydrogen arsenate
FORMUL      8AR    As1 H1 O4 2-

RESIDUE   8AS     24
CONECT      O1     1 C13
CONECT      N3     3 C15  C16  C19
CONECT      C13    3 O1   C14  OXT
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N3   C14  H18  H19
CONECT      C16    4 N3   C17  H20  H21
CONECT      C17    4 C16  O    H22  H23
CONECT      C18    4 C19  O    H24  H25
CONECT      C19    4 N3   C18  H26  H27
CONECT      O      2 C17  C18
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      OXT    2 C13  HXT
CONECT      HXT    1 OXT
END   
HET    8AS             24
HETNAM     8AS 3-(morpholin-4-yl)propanoic acid
FORMUL      8AS    C7 H13 N1 O3

RESIDUE   8AT     25
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 N02  C08  C12
CONECT      C01    4 N02  H2   H3   H4
CONECT      N02    3 C13  C01  C03
CONECT      C03    3 N02  C04  C05
CONECT      C04    4 C03  H5   H6   H7
CONECT      C05    3 C03  C06  H8
CONECT      C06    3 C05  N07  C08
CONECT      N07    2 C06  H9
CONECT      C08    3 C13  C06  C09
CONECT      C09    3 C10  C08  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 N07
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C12
END   
HET    8AT             25
HETNAM     8AT 1,2-dimethylquinolin-4-imine
FORMUL      8AT    C11 H12 N2

RESIDUE   8AU     53
CONECT      C4     4 C3   C14  C16  C5
CONECT      C6     3 C5   N12  O1
CONECT      C8     2 C3   N9
CONECT      C15    4 C14  H1   H2   H3
CONECT      C17    3 C18  C16  H4
CONECT      C22    3 C25  C29  C20
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C4   C8   C2
CONECT      N9     1 C8
CONECT      C14    4 C4   C15  C24  H5
CONECT      C18    3 C17  C19  C23
CONECT      CL3    1 C25
CONECT      C25    3 C22  CL3  C26
CONECT      C26    3 C25  C27  H6
CONECT      C27    3 C26  C28  H7
CONECT      C28    3 C27  C29  H8
CONECT      C29    3 C22  C28  H9
CONECT      C20    3 C22  C19  C21
CONECT      C19    3 C18  C20  H10
CONECT      C23    4 C18  F32  F31  F30
CONECT      F32    1 C23
CONECT      F31    1 C23
CONECT      F30    1 C23
CONECT      C21    3 C20  C16  H11
CONECT      C16    3 C4   C17  C21
CONECT      C24    4 C14  H12  H13  H14
CONECT      N7     3 C2   H15  H16
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C5   C13  N11
CONECT      C13    4 C10  H17  H18  H19
CONECT      N11    3 C10  N12  H20
CONECT      N12    2 C6   N11
CONECT      O1     2 C6   C2
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C14
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C29
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 N7
CONECT      H16    1 N7
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 N11
END   
HET    8AU             53
HETSYN     8AU (S)-6-amino-4-(2'-chloro-5-(trifluoromethyl)-[1,1-biphe
HETSYN   2 8AU nyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c
HETSYN   3 8AU ]pyrazole -5-carbonitrile
HETNAM     8AU (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluorometh
HETNAM   2 8AU yl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]py
HETNAM   3 8AU razole-5- carbonitrile
FORMUL      8AU    C24 H20 Cl1 F3 N4 O1

RESIDUE   8AV     28
CONECT      N1     3 C11  H2   H3
CONECT      N2     3 C12  H6   H1
CONECT      C11    4 N1   C12  C20  H13
CONECT      C12    4 N2   C11  H14  H15
CONECT      C20    4 C11  C25  C21  H38
CONECT      C25    4 C20  C24  H39  H40
CONECT      C24    4 C25  C23  H41  H42
CONECT      C23    4 C24  C22  H43  H44
CONECT      C22    4 C23  C21  H45  H46
CONECT      C21    4 C20  C22  H47  H48
CONECT      H2     1 N1
CONECT      H6     1 N2
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H38    1 C20
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C23
CONECT      H44    1 C23
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C21
CONECT      H48    1 C21
CONECT      H1     1 N2
CONECT      H3     1 N1
END   
HET    8AV             28
HETNAM     8AV (1S)-1-cyclohexylethane-1,2-diamine
FORMUL      8AV    C8 H18 N2

RESIDUE   8AW     70
CONECT      O06    1 C05
CONECT      C05    3 O06  C03  N07
CONECT      C03    4 C05  C02  C04  H1
CONECT      C02    4 C03  C01  H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C04    4 C03  H7   H8   H9
CONECT      N07    3 C05  C08  H10
CONECT      C08    4 N07  C29  C09  H11
CONECT      C29    4 C08  C30  H12  H13
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C30  C34  H18
CONECT      C09    4 C08  C10  H19  H20
CONECT      C10    4 C09  C11  H21  H22
CONECT      C11    4 C10  C12  N19  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H26
CONECT      C15    3 C14  C16  H27
CONECT      C16    3 C15  C17  H28
CONECT      C17    3 C16  C18  H29
CONECT      C18    3 C13  C17  H30
CONECT      N19    3 C11  C20  H31
CONECT      C20    3 N19  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24  H32  H33
CONECT      C24    3 C23  C25  S28
CONECT      C25    3 C24  N26  H34
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  S28  H35
CONECT      S28    2 C24  C27
CONECT      H1     1 C03
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 N07
CONECT      H11    1 C08
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 N19
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C25
CONECT      H35    1 C27
END   
HET    8AW             70
HETNAM     8AW 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutano
HETNAM   2 8AW yl]amino}-1,6-diphenylhexan-2-yl]carbamate
FORMUL      8AW    C28 H35 N3 O3 S1

RESIDUE   8AX     56
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  F15  F16  C21
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 CL23  C24
CONECT     CL23    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8AX             56
HETNAM     8AX 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl
HETNAM   2 8AX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 8AX -amine
FORMUL      8AX    C21 H27 Cl1 F2 N4 O1

RESIDUE   8AY     34
CONECT      C1     4 C2   C3   C8   H1
CONECT      C2     4 C1   H3   H4   H5
CONECT      C3     3 C1   C4   C30
CONECT      C4     3 C3   C5   H8
CONECT      N      3 CA   H    H2
CONECT      C5     3 C4   C6   S
CONECT      C6     3 C5   N1   C29
CONECT      C7     3 CB   S    N1
CONECT      CB     4 C7   CA   HB1  HB2
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      S      2 C5   C7
CONECT      N1     2 C6   C7
CONECT      C29    3 C6   C30  H33
CONECT      C30    3 C3   C29  H34
CONECT      C8     4 C1   H35  H36  H37
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H8     1 C4
CONECT      H      1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C8
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    8AY             34
HETNAM     8AY 3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
FORMUL      8AY    C13 H16 N2 O2 S1

RESIDUE   8AZ     37
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P    H1
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H6
CONECT      N9     3 C1'  N8   C4
CONECT      N8     2 N9   N7
CONECT      N7     2 N8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     4 C5   O6   N1   H7
CONECT      O6     2 C6   H8
CONECT      N1     3 C6   C2   H9
CONECT      C2     3 N1   N3   H11
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H14
CONECT      O2'    2 C2'  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      O3'    2 C3'  H17
xxCONECT      H1     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C1'
CONECT      H7     1 C6
CONECT      H8     1 O6
CONECT      H9     1 N1
CONECT      H11    1 C2
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      OP3    2 P    H2
xxCONECT      H2     1 OP3
END   
HET    8AZ             37
HETNAM     8AZ 8-aza-nebularine-5'-monophosphate
FORMUL      8AZ    C9 H14 N5 O8 P1

RESIDUE   8B0     54
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   C5   C13  C15
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N11  O1
CONECT      C10    3 C5   C12  N51
CONECT      C12    4 C10  H1   H2   H3
CONECT      C13    4 C4   C14  C34  H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      C15    3 C4   C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  C33
CONECT      C19    3 C32  C18  C20
CONECT      N53    1 C50
CONECT      C50    2 N53  C39
CONECT      C39    3 C50  C40  C32
CONECT      C40    3 C39  C41  H9
CONECT      C41    3 C40  C42  H10
CONECT      C42    3 C41  C43  H11
CONECT      C43    3 C42  C32  H12
CONECT      C32    3 C19  C39  C43
CONECT      C18    3 C17  C19  H13
CONECT      C33    4 C17  F48  F47  F46
CONECT      F48    1 C33
CONECT      F47    1 C33
CONECT      F46    1 C33
CONECT      C20    3 C15  C19  H14
CONECT      C34    4 C13  H15  H16  H17
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      N7     3 C2   H18  H19
CONECT      N51    3 C10  N11  H20
CONECT      N11    2 C6   N51
CONECT      O1     2 C2   C6
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 C42
CONECT      H12    1 C43
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 N7
CONECT      H19    1 N7
CONECT      H20    1 N51
END   
HET    8B0             54
HETSYN     8B0 (s)-6-amino-4-(2'-cyano-5-(trifluoromethyl)-[1,1'-biphe
HETSYN   2 8B0 nyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c
HETSYN   3 8B0 ]pyrazole-5-carbonitrile
HETNAM     8B0 (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethy
HETNAM   2 8B0 l)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyr
HETNAM   3 8B0 azole-5-carbonitrile
FORMUL      8B0    C25 H20 F3 N5 O1

RESIDUE   8B1     88
CONECT      O1     1 C13
CONECT      N3     3 C15  C16  C19
CONECT      C13    3 O1   C14  N2
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N3   C14  H18  H19
CONECT      C16    4 N3   C17  H20  H21
CONECT      C17    4 C16  O    H22  H23
CONECT      C18    4 C19  O    H24  H25
CONECT      C19    4 N3   C18  H26  H27
CONECT      O      2 C17  C18
CONECT      N1     3 C11  C10  H2
CONECT      N2     3 C13  C12  H6
CONECT      C11    4 N1   C12  C20  H13
CONECT      C12    4 N2   C11  H14  H15
CONECT      C20    4 C11  C25  C21  H38
CONECT      C25    4 C20  C24  H39  H40
CONECT      C24    4 C25  C23  H41  H42
CONECT      C23    4 C24  C22  H43  H44
CONECT      C22    4 C23  C21  H45  H46
CONECT      C21    4 C20  C22  H47  H48
CONECT      C1     4 C2   C3   C    H1
CONECT      C2     4 C1   H3   H4   H5
CONECT      C3     3 C1   C4   C30
CONECT      C4     3 C3   C5   H8
CONECT      N4     3 C9   C26  H9
CONECT      C5     3 C4   C6   S
CONECT      C6     3 C5   N    C29
CONECT      C7     3 C8   S    N
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 N4   C8   C10  H12
CONECT      C10    3 N1   C9   O2
CONECT      S      2 C5   C7
CONECT      N      2 C6   C7
CONECT      C29    3 C6   C30  H33
CONECT      C30    3 C3   C29  H34
CONECT      C      4 C1   H35  H36  H37
CONECT      O2     1 C10
CONECT      C26    3 N4   C27  O3
CONECT      C27    4 C26  C28  H28  H29
CONECT      C28    4 C27  H31  H32  H30
CONECT      O3     1 C26
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H2     1 N1
CONECT      H6     1 N2
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H38    1 C20
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C23
CONECT      H44    1 C23
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C21
CONECT      H48    1 C21
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H8     1 C4
CONECT      H9     1 N4
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      H37    1 C
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H30    1 C28
END   
HET    8B1             88
HETNAM     8B1 N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]am
HETNAM   2 8B1 ino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzot
HETNAM   3 8B1 hiazol-2-yl]-L-alaninamide
FORMUL      8B1    C31 H47 N5 O4 S1

RESIDUE   8B2     33
CONECT      C15    4 N10  C14  H1   H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  N03  C04  H6
CONECT      N03    3 C02  H7   H8
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C06  C08  N10
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C04  C08  H13
CONECT      N10    3 C15  C07  C11
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    4 C11  O13  H16  H17
CONECT      O13    2 C12  C14
CONECT      C14    4 C15  O13  H18  H19
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 N03
CONECT      H8     1 N03
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
END   
HET    8B2             33
HETNAM     8B2 (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
FORMUL      8B2    C12 H18 N2 O1

RESIDUE   8B3     53
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   C5   C13  C15
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N11  O1
CONECT      N11    2 C6   N51
CONECT      C12    4 C10  H2   H3   H4
CONECT      C13    4 C4   C14  C34  H5
CONECT      C14    4 C13  H6   H7   H8
CONECT      C15    3 C4   C16  C20
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  C33
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C32
CONECT      C20    3 C15  C19  H11
CONECT      F50    1 C39
CONECT      C39    3 F50  C40  C32
CONECT      C40    3 C39  C41  H12
CONECT      C41    3 C40  C42  H13
CONECT      C42    3 C41  C43  H14
CONECT      C43    3 C42  C32  H15
CONECT      C32    3 C19  C39  C43
CONECT      C33    4 C17  F48  F47  F46
CONECT      F48    1 C33
CONECT      F47    1 C33
CONECT      F46    1 C33
CONECT      C34    4 C13  H16  H17  H18
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      N7     3 C2   H19  H20
CONECT      C10    3 C5   C12  N51
CONECT      N51    3 N11  C10  H22
CONECT      O1     2 C2   C6
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C40
CONECT      H13    1 C41
CONECT      H14    1 C42
CONECT      H15    1 C43
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 N7
CONECT      H20    1 N7
CONECT      H22    1 N51
END   
HET    8B3             53
HETSYN     8B3 (s)-6-amino-4-(2'-fluoro-5-(trifluoromethyl)-[1,1'-biph
HETSYN   2 8B3 enyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-
HETSYN   3 8B3 c]pyrazol e-5-carbonitrile
HETNAM     8B3 (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluorometh
HETNAM   2 8B3 yl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]py
HETNAM   3 8B3 razole-5- carbonitrile
FORMUL      8B3    C24 H20 F4 N4 O1

RESIDUE   8B4     44
CONECT      C8     3 C9   N7   H1
CONECT      C6     3 C5   N6   N1
CONECT      C5     3 C6   N7   N4
CONECT      F2'    1 C2'
CONECT      C2'    4 F2'  C2M  C3'  C1'
CONECT      C2M    4 C2'  H2   H3   H4
CONECT      C3'    4 C2'  O3'  C4'  H5
CONECT      O3'    2 C3'  H6
CONECT      C1'    4 C2'  O4'  C9   H7
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H8
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O3A  O2A
CONECT      O1A    2 PA   H11
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H12
CONECT      O2B    2 PB   H13
CONECT      O3B    1 PB
CONECT      O2A    1 PA
CONECT      C9     3 C8   C1'  N4
CONECT      N7     2 C8   C5
CONECT      N6     3 C6   H14  H15
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H16
CONECT      N3     2 C2   N4
CONECT      N4     3 C5   C9   N3
CONECT      H1     1 C8
CONECT      H2     1 C2M
CONECT      H3     1 C2M
CONECT      H4     1 C2M
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C1'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
xxCONECT      H11    1 O1A
xxCONECT      H12    1 O1B
xxCONECT      H13    1 O2B
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C2
END   
HET    8B4             44
HETNAM     8B4 (1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-a
HETNAM   2 8B4 nhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)p
HETNAM   3 8B4 hosphoryl]-2-methyl-D-ribitol
FORMUL      8B4    C11 H16 F1 N5 O9 P2

RESIDUE   8B5     30
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C13  O3
CONECT      C6     4 C7   O3   H3   H4
CONECT      C11    3 C10  C12  BR1
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C12    3 C11  C7   H8
CONECT      C13    3 C14  C5   H9
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C2   C15
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   C15
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      BR1    1 C11
CONECT      C15    3 C14  C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
END   
HET    8B5             30
HETNAM     8B5 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
FORMUL      8B5    C15 H9 Br N2 O3

RESIDUE   8B6     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   O    OH
CONECT      CA     3 CB   O4   H2
CONECT      O      1 C5
CONECT      CB     3 CA   CG   H3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  O1
CONECT      CD2    3 CG   CE2  O4
CONECT      CE1    3 CD1  CZ   C3
CONECT      CE2    3 CD2  CZ   H4
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 C5   CZ
CONECT      C3     3 C4   CE1  H5
CONECT      O1     2 CD1  H6
CONECT      O4     2 CA   CD2
CONECT      H1     1 C4
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CE2
CONECT      H5     1 C3
CONECT      H6     1 O1
END   
HET    8B6             21
HETNAM     8B6 4-oxidanylfuro[3,2-g]chromen-7-one
FORMUL      8B6    C11 H6 O4

RESIDUE   8B7     65
CONECT      CC2    4 CC3  CC1  OC2  H24
CONECT      CC3    4 CC2  CC4  OC3  H26
CONECT      CC4    4 CC3  CC5  OB1  H28
CONECT      CC5    4 CC4  CC6  OC5  H29
CONECT      CC6    4 CC5  OC6  H30  H31
CONECT      CC1    4 CC2  OC1  OC5  H22
CONECT      OC1    2 CC1  H23
CONECT      OC2    2 CC2  H25
CONECT      OC3    2 CC3  H27
CONECT      OB1    2 CC4  CB1
CONECT      OC5    2 CC5  CC1
CONECT      OC6    2 CC6  H32
CONECT      CB1    4 OB1  CB2  OB5  H12
CONECT      CB2    4 CB1  CB3  OA1  H13
CONECT      CB3    4 CB2  CB4  OB3  H14
CONECT      CB4    4 CB3  CB5  OB4  H16
CONECT      CB5    4 CB4  CB6  OB5  H18
CONECT      CB6    4 CB5  OB6  H19  H20
CONECT      OA1    2 CB2  CA1
CONECT      OB3    2 CB3  H15
CONECT      OB4    2 CB4  H17
CONECT      OB5    2 CB1  CB5
CONECT      OB6    2 CB6  H21
CONECT      CA1    4 OA1  CA2  OA5  H1
CONECT      CA2    4 CA1  CA3  OA2  H2
CONECT      CA3    4 CA2  CA4  OA3  H4
CONECT      CA4    4 CA3  CA5  OA4  H6
CONECT      CA5    4 CA4  CA6  OA5  H8
CONECT      CA6    4 CA5  H10  H11  H9
CONECT      OA2    2 CA2  H3
CONECT      OA3    2 CA3  H5
CONECT      OA4    2 CA4  H7
CONECT      OA5    2 CA1  CA5
CONECT      H24    1 CC2
CONECT      H26    1 CC3
CONECT      H28    1 CC4
CONECT      H29    1 CC5
CONECT      H30    1 CC6
CONECT      H31    1 CC6
CONECT      H22    1 CC1
CONECT      H23    1 OC1
CONECT      H25    1 OC2
CONECT      H27    1 OC3
CONECT      H32    1 OC6
CONECT      H12    1 CB1
CONECT      H13    1 CB2
CONECT      H14    1 CB3
CONECT      H16    1 CB4
CONECT      H18    1 CB5
CONECT      H19    1 CB6
CONECT      H20    1 CB6
CONECT      H15    1 OB3
CONECT      H17    1 OB4
CONECT      H21    1 OB6
CONECT      H1     1 CA1
CONECT      H2     1 CA2
CONECT      H4     1 CA3
CONECT      H6     1 CA4
CONECT      H8     1 CA5
CONECT      H10    1 CA6
CONECT      H11    1 CA6
CONECT      H9     1 CA6
CONECT      H3     1 OA2
CONECT      H5     1 OA3
CONECT      H7     1 OA4
END   
HET    8B7             65
HETNAM     8B7 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactop
HETNAM   2 8B7 yranosyl-(1->4)-beta-D-glucopyranose
FORMUL      8B7    C18 H32 O15

RESIDUE   8B9     29
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H4   H5A
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      O3     2 C3   HO3
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      N2     3 C2   C7   HN2
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5A    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HO1    1 O1
END   
HET    8B9             29
HETSYN     8B9 N-[(2S,3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxa
HETSYN   2 8B9 n-3-yl]ethanamide; 2-acetamido-2,4-dideoxy-alpha-D-xylo
HETSYN   3 8B9 -hexose; 2-acetamido-2,4-dideoxy-D-xylo-hexose; 2-aceta
HETSYN   4 8B9 mido-2,4-dideoxy-xylo-hexose
HETNAM     8B9 2-acetamido-2,4-dideoxy-alpha-D-xylo-hexopyranose
FORMUL      8B9    C8 H15 N1 O5

RESIDUE   8BA     35
CONECT      P      4 O5'  OP1  OP2  O1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  C1'  H6   H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   BR
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H9
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      N6     3 C6   H11  H12
CONECT      BR     1 C8
CONECT      O1     2 P    H13
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
CONECT      H9     1 C2
CONECT      H11    1 N6
CONECT      H12    1 N6
xxCONECT      H13    1 O1
END   
HET    8BA             35
HETNAM     8BA 8-bromo-deoxyadenosine-5'-monophosphate
FORMUL      8BA    C10 H12 Br1 N5 O6 P1

RESIDUE   8BB     32
CONECT      N      3 CA   HN   H2
CONECT      N1     3 CA   C88  HN1
CONECT      CA     3 N    N1   CB
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HSG
CONECT      C88    3 N1   O89  C94
CONECT      O89    1 C88
CONECT      C90    4 C91  C95  H90 H90A
CONECT      C91    4 C90  C92  C96  H91
CONECT      C92    4 C91  C93  H92 H92A
CONECT      C93    4 C92  C94  H93 H93A
CONECT      C94    4 C88  C93  C95  H94
CONECT      C95    4 C90  C94  H95 H95A
CONECT      C96    3 C91  O97  O98
CONECT      O97    1 C96
CONECT      O98    2 C96 HO98
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HN1    1 N1
CONECT      HB     1 CB
CONECT      HSG    1 SG
CONECT      H90    1 C90
CONECT     H90A    1 C90
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT     H92A    1 C92
CONECT      H93    1 C93
CONECT     H93A    1 C93
CONECT      H94    1 C94
CONECT      H95    1 C95
CONECT     H95A    1 C95
CONECT     HO98    1 O98
END   
HET    8BB             32
HETNAM     8BB trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclo
HETNAM   2 8BB hexanecarboxylic acid
FORMUL      8BB    C10 H16 N2 O3 S1

RESIDUE   8BC     22
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  H4
CONECT      C05    3 N04  C06  C11
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  F10  C11
CONECT      F10    1 C09
CONECT      C11    3 C05  C09  C12
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H8
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 O14
END   
HET    8BC             22
HETNAM     8BC 2-acetamido-6-fluorobenzoic acid
FORMUL      8BC    C9 H8 F1 N1 O3

RESIDUE   8BD     29
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAL    2 CAA  CAP
CONECT      CAP    3 OAL  CAH  CAO
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAP  CAG  CAD
CONECT      CAD    3 CAO  NAK  HAD
CONECT      NAK    2 CAD  OAM
CONECT      OAM    2 NAK  CAI
CONECT      CAI    4 OAM  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAN    3 CAJ  OAC  OAB
CONECT      OAC    2 CAN HOAC
CONECT      OAB    1 CAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAC    1 OAC
END   
HET    8BD             29
HETSYN     8BD (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid
HETNAM     8BD 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propan
HETNAM   2 8BD oic acid
FORMUL      8BD    C11 H13 N1 O4

RESIDUE   8BE     34
CONECT      C4     3 C12  C3   O2
CONECT      C14    3 C13  C2   C15
CONECT      C5     4 C6   O2   H1   H2
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   BR1
CONECT      C12    3 C4   C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C15  H9   H10
CONECT      C3     3 C4   C2   H11
CONECT      C1     4 O1   H12  H13  H14
CONECT      O1     2 C1   C2
CONECT      C2     3 C14  C3   O1
CONECT      O2     2 C4   C5
CONECT      BR1    1 C10
CONECT      C15    3 C14  N1   O3
CONECT      O3     1 C15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
END   
HET    8BE             34
HETNAM     8BE 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide
FORMUL      8BE    C15 H14 Br N O3

RESIDUE   8BF     79
CONECT      O35    2 C26  H1
CONECT      C26    3 O35  C25  C27
CONECT      C25    3 C26  C24  H2
CONECT      C24    3 C25  C23  H3
CONECT      C27    3 C26  C28  H4
CONECT      C28    3 C27  C23  H5
CONECT      C23    3 C24  C28  C22
CONECT      C22    4 C23  O34  C21  H6
CONECT      O34    2 C22  H7
CONECT      C21    4 C22  C20  H8   H9
CONECT      C20    4 C21  C19  H10  H11
CONECT      C19    4 C20  C18  H12  H13
CONECT      C18    4 C19  C33  C17  H14
CONECT      C33    4 C18  H15  H16  H17
CONECT      C17    4 C18  C13  C16  H18
CONECT      C13    4 C17  C32  C12  C14
CONECT      C32    4 C13  H19  H20  H21
CONECT      C12    4 C13  C11  H22  H23
CONECT      C11    4 C12  C10  H24  H25
CONECT      C10    4 C11  C9   H26  H27
CONECT      C16    4 C17  C15  H28  H29
CONECT      C15    4 C16  C14  H30  H31
CONECT      C14    4 C13  C15  C9   H32
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   C7   H33
CONECT      C7     3 C8   C6   H34
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C2   H35  H36
CONECT      C5     4 C6   C4   H37  H38
CONECT      C4     4 C5   O30  C3   H39
CONECT      O30    2 C4   H40
CONECT      C3     3 C4   C31  C2
CONECT      C31    3 C3   H41  H42
CONECT      C2     4 C1   C3   O29  H43
CONECT      O29    2 C2   H44
CONECT      H1     1 O35
CONECT      H2     1 C25
CONECT      H3     1 C24
CONECT      H4     1 C27
CONECT      H5     1 C28
CONECT      H6     1 C22
CONECT      H7     1 O34
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C17
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C10
CONECT      H27    1 C10
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C14
CONECT      H33    1 C8
CONECT      H34    1 C7
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C5
CONECT      H38    1 C5
CONECT      H39    1 C4
CONECT      H40    1 O30
CONECT      H41    1 C31
CONECT      H42    1 C31
CONECT      H43    1 C2
CONECT      H44    1 O29
END   
HET    8BF             79
HETSYN     8BF 25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25
HETSYN   2 8BF -dihydroxyvitamin D3
HETNAM     8BF (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})
HETNAM   2 8BF -1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-
HETNAM   3 8BF 2-yl]-7~{ a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-ind
HETNAM   4 8BF en-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-
HETNAM   5 8BF diol
FORMUL      8BF    C31 H44 O4

RESIDUE   8BG     79
CONECT      C15    3 C11  C16  H1
CONECT      C17    3 C16  C18  N26
CONECT      C20    3 C21  C05  C25
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C28    4 C04  C29  H5   H6
CONECT      N01    3 C02  C30  H7
CONECT      C02    4 N01  C03  C05  H8
CONECT      C03    4 C02  C04  O27  H9
CONECT      C04    4 C28  C03  N06  C29
CONECT      C05    4 C20  C02  H10  H11
CONECT      N06    3 C04  C07  S10
CONECT      C07    4 N06  C08  H12  H13
CONECT      C08    4 C07  C09  C14  H14
CONECT      C09    4 C08  H15  H16  H17
CONECT      S10    4 N06  C11  O12  O13
CONECT      C11    3 C15  S10  C19
CONECT      O12    1 S10
CONECT      O13    1 S10
CONECT      C14    4 C08  H18  H19  H20
CONECT      C16    3 C15  C17  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C11  C18  H23
CONECT      C23    3 C22  C24  H24
CONECT      C25    3 C20  C24  H25
CONECT      N26    3 C17  H26  H27
CONECT      O27    2 C03  H28
CONECT      C29    4 C28  C04  H29  H30
CONECT      C30    3 N01  O31  O32
CONECT      O31    2 C30  C33
CONECT      O32    1 C30
CONECT      C33    4 O31  C34  C37  H31
CONECT      C34    4 C33  O35  H32  H33
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37  O38  H34
CONECT      C37    4 C33  C36  C40  H35
CONECT      O38    2 C36  C39
CONECT      C39    4 O38  C40  H36  H37
CONECT      C40    4 C37  C39  H38  H39
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 N01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H27    1 N26
CONECT      H28    1 O27
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C39
CONECT      H37    1 C39
CONECT      H38    1 C40
CONECT      H39    1 C40
END   
HET    8BG             79
HETNAM     8BG (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-
HETNAM   2 8BG (1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cycl
HETNAM   3 8BG opropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
FORMUL      8BG    C29 H39 N3 O7 S1

RESIDUE   8BH     31
CONECT      C01    3 C02  C03  C07
CONECT      C02    3 C01  C04  N09
CONECT      C03    3 C01  C05  H1
CONECT      C04    3 C02  C06  H2
CONECT      C05    3 C03  C06  H3
CONECT      C06    3 C04  C05  H4
CONECT      C07    3 C01  C08  C10
CONECT      C08    3 C07  N09  H5
CONECT      C10    3 C07  C11  H6
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      C14    3 C11  C15  N16
CONECT      C15    3 C14  C17  C19
CONECT      C17    3 C15  N18  N21
CONECT      C19    2 C15  N20
CONECT      N09    3 C02  C08  H7
CONECT      N13    1 C12
CONECT      N16    2 C14  N18
CONECT      N18    3 C17  N16  H8
CONECT      N20    1 C19
CONECT      N21    3 C17  H9   H10
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 N09
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H8     1 N18
END   
HET    8BH             31
HETSYN     8BH Tyrphostin AG 1112
HETNAM     8BH 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]
HETNAM   2 8BH -1~{H}-pyrazole-4-carbonitrile
FORMUL      8BH    C15 H10 N6

RESIDUE   8BI     36
CONECT      C10    4 N09  C11  H1   H2
CONECT      C13    3 C12  N14  H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  C08  H7
CONECT      C03    4 C02  C04  H8   H9
CONECT      C04    4 C03  C05  C06  C07
CONECT      C05    4 C04  H10  H11  H12
CONECT      C06    4 C04  H13  H14  H15
CONECT      C07    4 C04  C08  H16  H17
CONECT      C08    4 C02  C07  N09  H18
CONECT      N09    3 C10  C08  H19
CONECT      C11    3 C10  C12  N15
CONECT      C12    3 C13  C11  H21
CONECT      N14    3 C13  N15  H22
CONECT      N15    2 C11  N14
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 N09
CONECT      H21    1 C12
CONECT      H22    1 N14
END   
HET    8BI             36
HETNAM     8BI (1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cycl
HETNAM   2 8BI opentan-1-amine
FORMUL      8BI    C12 H21 N3

RESIDUE   8BJ     32
CONECT      C1     4 C2   O3   C    H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C8   N    H4
CONECT      C5     3 S    N    N1
CONECT      O1     2 C2   H5
CONECT      O2     2 C3   H6
CONECT      C6     4 C7   N1   H7   H8
CONECT      C7     4 C6   H9   H10  H11
CONECT      C8     4 C4   O3   S    H12
CONECT      O3     2 C1   C8
CONECT      C      4 C1   O    H13  H14
CONECT      O      2 C    H15
CONECT      S      2 C5   C8
CONECT      N      3 C4   C5   H16
CONECT      N1     2 C5   C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O1
CONECT      H6     1 O2
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 O
CONECT      H16    1 N
END   
HET    8BJ             32
HETSYN     8BJ Thiamet G
HETNAM     8BJ (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)h
HETNAM   2 8BJ exahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
FORMUL      8BJ    C9 H16 N2 O4 S1

RESIDUE   8BK     26
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C10  O2
CONECT      C6     4 C7   O2   H2   H3
CONECT      C11    3 C10  C2   H4
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   N2   H5
CONECT      C9     3 N2   S1   H6
CONECT      C10    3 C5   C11  H8
CONECT      N1     3 C1   H9   H10
CONECT      N2     2 C8   C9
CONECT      C3     3 C4   C2   H12
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C11  C3   C1
CONECT      O2     2 C5   C6
CONECT      S1     2 C7   C9
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H8     1 C10
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H12    1 C3
CONECT      H5     1 C8
CONECT      H6     1 C9
END   
HET    8BK             26
HETNAM     8BK 4-(1,3-thiazol-5-ylmethoxy)benzamide
FORMUL      8BK    C11 H10 N2 O2 S

RESIDUE   8BL     77
CONECT      O25    1 C24
CONECT      C24    3 O25  C25  C23
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H1
CONECT      C29    3 C30  C28  H2
CONECT      C28    3 C29  O29  C27
CONECT      O29    2 C28  H3
CONECT      C27    3 C28  C26  H4
CONECT      C26    3 C25  C27  H5
CONECT      C23    4 C24  C20  H6   H7
CONECT      C20    4 C23  C19  H8   H9
CONECT      C19    4 C20  C18  H10  H11
CONECT      C18    4 C19  C22  C17  H12
CONECT      C22    4 C18  H13  H14  H15
CONECT      C17    4 C18  C13  C16  H16
CONECT      C13    4 C17  C21  C12  C14
CONECT      C21    4 C13  H17  H18  H19
CONECT      C12    4 C13  C11  H20  H21
CONECT      C11    4 C12  C10  H22  H23
CONECT      C10    4 C11  C9   H24  H25
CONECT      C16    4 C17  C15  H26  H27
CONECT      C15    4 C16  C14  H28  H29
CONECT      C14    4 C13  C15  C9   H30
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   C7   H31
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C2   H33  H34
CONECT      C5     4 C6   C4   H35  H36
CONECT      C4     4 C5   O2   C3   H37
CONECT      O2     2 C4   H38
CONECT      C3     3 C4   C33  C2
CONECT      C33    3 C3   H39  H40
CONECT      C2     4 C1   C3   O1   H41
CONECT      O1     2 C2   H42
CONECT      H1     1 C30
CONECT      H2     1 C29
CONECT      H3     1 O29
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C17
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C14
CONECT      H31    1 C8
CONECT      H32    1 C7
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C5
CONECT      H36    1 C5
CONECT      H37    1 C4
CONECT      H38    1 O2
CONECT      H39    1 C33
CONECT      H40    1 C33
CONECT      H41    1 C2
CONECT      H42    1 O1
END   
HET    8BL             77
HETSYN     8BL 25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo
HETSYN   2 8BL -1-hydroxyvitamin D3
HETNAM     8BL (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-meth
HETNAM   2 8BL yl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)c
HETNAM   3 8BL yclohexyl idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1
HETNAM   4 8BL ~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one
FORMUL      8BL    C31 H42 O4

RESIDUE   8BM     70
CONECT      C5     4 C6   N4   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   N9   H5
CONECT      C8     4 C7   N4   H6   H7
CONECT      C10    3 N9   N11  N35
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C16  C18  N20
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    4 C21  N23  H11  H12
CONECT      C24    4 N23  H13  H14  H15
CONECT      C26    4 N20  C25  H16  H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C5   C8   C2
CONECT      N9     3 C7   C10  H21
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C27
CONECT      N13    3 C12  C14  H22
CONECT      C14    3 C15  N13  C19
CONECT      C16    3 C15  C17  H23
CONECT      C18    3 C17  C19  H24
CONECT      C19    3 C14  C18  H25
CONECT      N20    3 C17  C21  C26
CONECT      N23    3 C22  C24  C25
CONECT      C25    4 C26  N23  H27  H28
CONECT      C27    3 C12  N28  C34
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  N30  H29
CONECT      N30    3 C29  C31  C34
CONECT      C31    4 N30  C32  C33  H30
CONECT      C32    4 C31  H31  H32  H33
CONECT      C33    4 C31  H34  H35  H36
CONECT      C34    3 C27  N30  N35
CONECT      N35    2 C10  C34
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 N9
CONECT      H22    1 N13
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C33
END   
HET    8BM             70
HETSYN     8BM 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}
HETSYN   2 8BM -9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]et
HETSYN   3 8BM han-1-one
HETNAM     8BM 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propa
HETNAM   2 8BM n-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1
HETNAM   3 8BM -ium
FORMUL      8BM    C25 H35 N9 O1

RESIDUE   8BN     47
CONECT      C10    3 C07  N01  N02
CONECT      C13    3 C11  C17  F01
CONECT      C15    4 C09  C14  H1   H2
CONECT      C02    3 C01  C03  H3
CONECT      C04    3 C05  C03  H4
CONECT      C05    3 C04  C06  O04
CONECT      C06    3 C05  C01  N02
CONECT      C07    4 C10  H5   H6   H7
CONECT      C09    4 C15  C11  O04  H8
CONECT      C11    3 C13  C09  C12
CONECT      C12    3 C11  C16  O03
CONECT      C14    4 C15  O03  H9   H10
CONECT      C16    3 C12  C18  H11
CONECT      O03    2 C12  C14
CONECT      C01    3 C02  C06  N01
CONECT      C03    3 C02  C04  C08
CONECT      C08    3 C03  N03  O02
CONECT      C17    3 C13  C18  H12
CONECT      C18    3 C16  C17  F02
CONECT      C35    4 N03  H13  H14  H15
CONECT      C36    4 N03  H16  H17  H18
CONECT      F01    1 C13
CONECT      F02    1 C18
CONECT      N01    3 C10  C01  H19
CONECT      N02    2 C10  C06
CONECT      N03    3 C08  C35  C36
CONECT      O02    1 C08
CONECT      O04    2 C05  C09
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 N01
END   
HET    8BN             47
HETNAM     8BN Tegoprazan
FORMUL      8BN    C20 H19 F2 N3 O3

RESIDUE   8BO     82
CONECT      O36    2 C33  H1
CONECT      C33    3 O36  C32  C34
CONECT      C32    3 C33  C31  H2
CONECT      C31    3 C32  C30  H3
CONECT      C34    3 C33  C35  H4
CONECT      C35    3 C34  C30  H5
CONECT      C30    3 C31  C35  C27
CONECT      C27    4 C30  O28  C26  H6
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  H7   H8   H9
CONECT      C26    4 C27  C25  H10  H11
CONECT      C25    4 C26  C24  H12  H13
CONECT      C24    4 C25  C21  H14  H15
CONECT      C21    4 C24  C22  C20  H16
CONECT      C22    4 C21  H17  H18  H19
CONECT      C20    4 C21  C16  C19  H20
CONECT      C16    4 C20  C23  C15  C17
CONECT      C23    4 C16  H21  H22  H23
CONECT      C15    4 C16  C14  H24  H25
CONECT      C14    4 C15  C13  H26  H27
CONECT      C13    4 C14  C12  H28  H29
CONECT      C19    4 C20  C18  H30  H31
CONECT      C18    4 C19  C17  H32  H33
CONECT      C17    4 C16  C18  C12  H34
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C12  C10  H35
CONECT      C10    3 C11  C4   H36
CONECT      C4     3 C10  C3   C5
CONECT      C3     4 C4   C2   H37  H38
CONECT      C2     4 C3   O9   C1   H39
CONECT      O9     2 C2   H40
CONECT      C5     4 C4   C6   H41  H42
CONECT      C6     4 C5   O8   C1   H43
CONECT      O8     2 C6   H44
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   H45  H46
CONECT      H1     1 O36
CONECT      H2     1 C32
CONECT      H3     1 C31
CONECT      H4     1 C34
CONECT      H5     1 C35
CONECT      H6     1 C27
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C13
CONECT      H29    1 C13
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C17
CONECT      H35    1 C11
CONECT      H36    1 C10
CONECT      H37    1 C3
CONECT      H38    1 C3
CONECT      H39    1 C2
CONECT      H40    1 O9
CONECT      H41    1 C5
CONECT      H42    1 C5
CONECT      H43    1 C6
CONECT      H44    1 O8
CONECT      H45    1 C7
CONECT      H46    1 C7
END   
HET    8BO             82
HETSYN     8BO 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-
HETSYN   2 8BO trinor-1-hydroxyvitamin D3
HETNAM     8BO (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})
HETNAM   2 8BO -1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2
HETNAM   3 8BO -yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden
HETNAM   4 8BO -4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-di
HETNAM   5 8BO ol
FORMUL      8BO    C32 H46 O4

RESIDUE   8BP     56
CONECT      C5     4 C1   N4   H1   H2
CONECT      C6     3 N4   N7   N11
CONECT      C8     3 N7   C9   N18
CONECT      C10    3 N12  C9   N11
CONECT      N12    3 C10  C13  C15
CONECT      C13    3 N12  N14  H3
CONECT      C15    4 N12  C17  C16  H4
CONECT      C17    4 C15  H5   H6   H7
CONECT      C20    3 C19  N21  H8
CONECT      C24    4 N21  H9   H10  H11
CONECT      C28    4 C27  C29  H12  H13
CONECT      C1     4 C5   C2   N26  H14
CONECT      C2     4 C1   C3   F25  H15
CONECT      C3     4 C2   N4   H16  H17
CONECT      N4     3 C5   C6   C3
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   C10  N14
CONECT      N11    2 C6   C10
CONECT      N14    2 C13  C9
CONECT      C16    4 C15  H18  H19  H20
CONECT      N18    3 C8   C19  H21
CONECT      C19    3 C20  N18  C23
CONECT      N21    3 C20  C24  N22
CONECT      N22    2 N21  C23
CONECT      C23    3 C19  N22  H22
CONECT      F25    1 C2
CONECT      N26    3 C1   C27  H23
CONECT      C27    3 C28  N26  O30
CONECT      C29    4 C28  H24  H25  H26
CONECT      O30    1 C27
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 N18
CONECT      H22    1 C23
CONECT      H23    1 N26
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    8BP             56
HETNAM     8BP N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)ami
HETNAM   2 8BP no]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propa
HETNAM   3 8BP namide
FORMUL      8BP    C19 H26 F1 N9 O1

RESIDUE   8BQ     41
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  C08
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C06  O09  C10
CONECT      O09    1 C08
CONECT      C10    4 C08  C11  C14  H10
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C10  C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N25
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C17  C24
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H03    1 C03
CONECT      H13    1 C13
CONECT     HN23    1 N23
CONECT     H13A    1 C13
CONECT      H04    1 C04
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H05    1 C05
CONECT      H16    1 C16
CONECT      H07    1 C07
CONECT      H19    1 C19
END   
HET    8BQ             41
HETNAM     8BQ 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3
HETNAM   2 8BQ H-quinazolin-4-one
FORMUL      8BQ    C19 H16 F1 N3 O2

RESIDUE   8BR     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    8BR             37
HETNAM     8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      8BR    C10 H13 Br1 N5 O7 P1

RESIDUE   8BS     54
CONECT      C5     4 C1   N4   H1   H2
CONECT      C6     3 N4   N7   N11
CONECT      C8     3 N7   C9   N16
CONECT      C10    3 N12  C9   N11
CONECT      N12    3 C10  C13  C15
CONECT      C13    3 N12  N14  H3
CONECT      C15    4 N12  H4   H5   H6
CONECT      C17    3 C21  N16  C18
CONECT      C21    3 C17  N20  O22
CONECT      C24    4 N19  H7   H8   H9
CONECT      C28    4 C27  C29  H10  H11
CONECT      C1     4 C5   C2   N26  H12
CONECT      C2     4 C1   C3   F25  H13
CONECT      C3     4 C2   N4   H14  H15
CONECT      N4     3 C5   C6   C3
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   C10  N14
CONECT      N11    2 C6   C10
CONECT      N14    2 C13  C9
CONECT      N16    3 C8   C17  H16
CONECT      C18    3 C17  N19  H17
CONECT      N19    3 C24  C18  N20
CONECT      N20    2 C21  N19
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H18  H19  H20
CONECT      F25    1 C2
CONECT      N26    3 C1   C27  H21
CONECT      C27    3 C28  N26  O30
CONECT      C29    4 C28  H22  H23  H24
CONECT      O30    1 C27
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 N16
CONECT      H17    1 C18
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N26
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
END   
HET    8BS             54
HETNAM     8BS N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazo
HETNAM   2 8BS l-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]pr
HETNAM   3 8BS opanamide
FORMUL      8BS    C18 H24 F1 N9 O2

RESIDUE   8BT     23
CONECT      C10    4 C06  C09  H1   H2
CONECT      C01    4 S02  H3   H4   H5
CONECT      S02    4 C01  O03  O04  N05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      N05    3 S02  C06  H6
CONECT      C06    4 C10  N05  C07  H7
CONECT      C07    4 C06  C08  H8   H9
CONECT      C08    4 C07  C09  H10  H11
CONECT      C09    4 C10  C08  H12  H13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 N05
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
END   
HET    8BT             23
HETNAM     8BT N-cyclopentylmethanesulfonamide
FORMUL      8BT    C6 H13 N1 O2 S1

RESIDUE   8BU     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H1
CONECT      O3G    2 PG   H2
CONECT      PB     4 O1B  O2B  O3B  C01
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H4
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  C01  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H6
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H7
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H8   H9
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H10
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C01    4 PB   PA   F01  H11
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H12  H13
CONECT      C4'    4 C5'  C3'  O4'  H14
CONECT      C3'    4 C4'  O3'  C2'  H15
CONECT      O3'    2 C3'  H16
CONECT      C2'    4 C3'  O2'  C1'  H17
CONECT      O2'    2 C2'  H18
CONECT      C1'    4 N9   C2'  O4'  H19
CONECT      O4'    2 C4'  C1'
CONECT      F01    1 C01
xxCONECT      H1     1 O2G
xxCONECT      H2     1 O3G
xxCONECT      H4     1 O2B
xxCONECT      H6     1 O2A
CONECT      H7     1 C8
CONECT      H8     1 N6
CONECT      H9     1 N6
CONECT      H10    1 C2
CONECT      H11    1 C01
CONECT      H12    1 C5'
CONECT      H13    1 C5'
CONECT      H14    1 C4'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C2'
CONECT      H18    1 O2'
CONECT      H19    1 C1'
END   
HET    8BU             49
HETNAM     8BU [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
HETNAM   2 8BU xolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonoox
HETNAM   3 8BU y)phosphoryl]methyl]phosphinic acid
FORMUL      8BU    C11 H17 F1 N5 O12 P3

RESIDUE   8BV     26
CONECT      C4     3 C6   C3   H1
CONECT      C5     3 C7   C3   H2
CONECT      C6     3 C4   C8   H3
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C6   C7   O13
CONECT      C10    3 C7   N11  O12
CONECT      C1     4 C9   H4   H5   H6
CONECT      C2     4 C9   H7   H8   H9
CONECT      C3     3 C4   C5   H10
CONECT      C9     4 C1   C2   O13  H11
CONECT      N11    3 C10  H12  H13
CONECT      O12    1 C10
CONECT      O13    2 C8   C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 N11
CONECT      H13    1 N11
END   
HET    8BV             26
HETNAM     8BV 2-[(propan-2-yl)oxy]benzamide
FORMUL      8BV    C10 H13 N1 O2

RESIDUE   8BW     30
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C11  O3
CONECT      C6     4 C7   O3   H2   H3
CONECT      C11    3 C5   C12  H4
CONECT      C7     4 C6   C8   C10  H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C7   C9   H10  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C3   C1
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C13  C2
CONECT      O1     1 C1
CONECT      C1     3 C13  N1   O1
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
END   
HET    8BW             30
HETNAM     8BW 6-(cyclobutylmethoxy)phthalazine-1,4-dione
FORMUL      8BW    C13 H12 N2 O3

RESIDUE   8BX     56
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  F15  F16  C21
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21 CL22  C23
CONECT     CL22    1 C22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8BX             56
HETNAM     8BX 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl
HETNAM   2 8BX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 8BX -amine
FORMUL      8BX    C21 H27 Cl1 F2 N4 O1

RESIDUE   8BY     43
CONECT      C7     3 C6   C8   C12
CONECT      C6     3 C7   C5   HC6
CONECT      C9     3 C8   C10  HC9
CONECT      C13    3 C18  C12  C14
CONECT      C21    3 C8   C22 HC21
CONECT      C8     3 C7   C9   C21
CONECT      C18    3 C13  C17 HC18
CONECT      C16    3 C19  C15  C17
CONECT      C19    2 C16  N20
CONECT      C1     4 C2  HC1B HC1A HC1C
CONECT      C2     4 C1   C3   O4   HC2
CONECT      C3     4 C2  HC3C HC3B HC3A
CONECT      O4     2 C2   C5
CONECT      C5     3 C6   O4   C22
CONECT      C10    3 C9   C11 HC10
CONECT      C11    3 C10  C12 HC11
CONECT      C12    3 C7   C13  C11
CONECT      C14    3 C13  C15 HC14
CONECT      C15    3 C16  C14 HC15
CONECT      C17    3 C18  C16 HC17
CONECT      N20    1 C19
CONECT      C22    3 C21  C5   C23
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23 H25B H25A
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     HC21    1 C21
CONECT     HC18    1 C18
CONECT     HC1B    1 C1
CONECT     HC1A    1 C1
CONECT     HC1C    1 C1
CONECT      HC2    1 C2
CONECT     HC3C    1 C3
CONECT     HC3B    1 C3
CONECT     HC3A    1 C3
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     HC14    1 C14
CONECT     HC15    1 C15
CONECT     HC17    1 C17
CONECT     H25B    1 N25
CONECT     H25A    1 N25
END   
HET    8BY             43
HETNAM     8BY 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-car
HETNAM   2 8BY boxamide
FORMUL      8BY    C21 H18 N2 O2

RESIDUE   8BZ     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C10    4 C9   O1   H4   H5
CONECT      C11    3 C12  C15  N1
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  N2   H7
CONECT      C15    3 C11  N2   N3
CONECT      C16    3 C17  C18  N3
CONECT      C17    3 C16  N2   H8
CONECT      C18    4 C16  H9   H10  H11
CONECT      C19    3 C13  N4   O2
CONECT      C2     3 C1   C3   C7
CONECT      C20    4 N4   H12  H13  H14
CONECT      C21    4 C22  N4   H15  H16
CONECT      C22    4 C21  O3   H17  H18
CONECT      C3     3 C2   C4   H19
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 C4   C6   H21
CONECT      C6     3 C5   C7   O1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9   N1   H22
CONECT      C9     4 C10  C8   H23  H24
CONECT      N1     3 C11  C8   H25
CONECT      N2     3 C14  C15  C17
CONECT      N3     2 C15  C16
CONECT      N4     3 C19  C20  C21
CONECT      O1     2 C10  C6
CONECT      O2     1 C19
CONECT      O3     2 C22  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 N1
CONECT      H26    1 O3
END   
HET    8BZ             55
HETNAM     8BZ N-(2-hydroxyethyl)-N,2-dimethyl-8-[[(4R)-5-methyl-3,4-d
HETNAM   2 8BZ ihydro-2H-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-c
HETNAM   3 8BZ arboxamide
FORMUL      8BZ    C22 H26 N4 O3

RESIDUE   8C0     94
CONECT      O38    2 C32  H1
CONECT      C32    3 O38  C31  C33
CONECT      C31    3 C32  C30  H2
CONECT      C30    3 C31  C29  H3
CONECT      C33    3 C32  C34  H4
CONECT      C34    3 C33  C29  H5
CONECT      C29    3 C30  C34  C21
CONECT      C21    4 C29  O39  C20  H6
CONECT      O39    2 C21  C40
CONECT      C40    4 O39  H7   H8   H9
CONECT      C20    4 C21  C19  H10  H11
CONECT      C19    4 C20  C18  H12  H13
CONECT      C18    4 C19  C25  C17  H14
CONECT      C25    4 C18  C26  H15  H16
CONECT      C26    4 C25  C27  H17  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C28    4 C27  H21  H22  H23
CONECT      C17    4 C18  C41  C16  H24
CONECT      C41    4 C17  H25  H26  H27
CONECT      C16    4 C17  C15  C23  H28
CONECT      C15    4 C16  C14  H29  H30
CONECT      C23    4 C16  C24  C12  C22
CONECT      C24    4 C23  H31  H32  H33
CONECT      C12    4 C23  C11  H34  H35
CONECT      C11    4 C12  C10  H36  H37
CONECT      C10    4 C11  C9   H38  H39
CONECT      C22    4 C23  C14  C9   H40
CONECT      C14    4 C15  C22  H41  H42
CONECT      C9     3 C10  C22  C8
CONECT      C8     3 C9   C7   H43
CONECT      C7     3 C8   C6   H44
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C2   H45  H46
CONECT      C5     4 C6   C4   H47  H48
CONECT      C4     4 C5   O37  C3   H49
CONECT      O37    2 C4   H50
CONECT      C3     3 C4   C36  C2
CONECT      C36    3 C3   H51  H52
CONECT      C2     4 C1   C3   O35  H53
CONECT      O35    2 C2   H54
CONECT      H1     1 O38
CONECT      H2     1 C31
CONECT      H3     1 C30
CONECT      H4     1 C33
CONECT      H5     1 C34
CONECT      H6     1 C21
CONECT      H7     1 C40
CONECT      H8     1 C40
CONECT      H9     1 C40
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C17
CONECT      H25    1 C41
CONECT      H26    1 C41
CONECT      H27    1 C41
CONECT      H28    1 C16
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C22
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C8
CONECT      H44    1 C7
CONECT      H45    1 C1
CONECT      H46    1 C1
CONECT      H47    1 C5
CONECT      H48    1 C5
CONECT      H49    1 C4
CONECT      H50    1 O37
CONECT      H51    1 C36
CONECT      H52    1 C36
CONECT      H53    1 C2
CONECT      H54    1 O35
END   
HET    8C0             94
HETSYN     8C0 22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene
HETSYN   2 8C0 -19,26,27-trinor-1-hydroxyvitamin D3
HETNAM     8C0 (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})
HETNAM   2 8C0 -1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-meth
HETNAM   3 8C0 oxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-he
HETNAM   4 8C0 xahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene
HETNAM   5 8C0 -cyclohexane-1,3-diol
FORMUL      8C0    C36 H54 O4

RESIDUE   8C1     47
CONECT      C7     3 C6   C8   C12
CONECT      C6     3 C7   C5   HC6
CONECT      C9     3 C8   C10  HC9
CONECT      C13    3 C12  C14 HC13
CONECT      C20    4 C21  C19 H20B H20A
CONECT      C21    4 C20  C22 H21B H21A
CONECT      C8     3 C7   C9   O18
CONECT      C19    4 C20  O18  C24 HC19
CONECT      C1     4 C2  HC1B HC1A HC1C
CONECT      C2     4 C1   C3   O4   HC2
CONECT      C3     4 C2  HC3A HC3C HC3B
CONECT      O4     2 C2   C5
CONECT      C5     3 C6   O4   C14
CONECT      C10    3 C9   N11 HC10
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   C13  N11
CONECT      C14    3 C13  C5   C15
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15 H17B H17A
CONECT      O18    2 C8   C19
CONECT      C22    4 C21  N23 H22B H22A
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 C19  N23 H24B H24A
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     HC13    1 C13
CONECT     H20B    1 C20
CONECT     H20A    1 C20
CONECT     H21B    1 C21
CONECT     H21A    1 C21
CONECT     HC19    1 C19
CONECT     HC1B    1 C1
CONECT     HC1A    1 C1
CONECT     HC1C    1 C1
CONECT      HC2    1 C2
CONECT     HC3A    1 C3
CONECT     HC3C    1 C3
CONECT     HC3B    1 C3
CONECT     HC10    1 C10
CONECT     H17B    1 N17
CONECT     H17A    1 N17
CONECT     H22B    1 C22
CONECT     H22A    1 C22
CONECT     HN23    1 N23
CONECT     H24B    1 C24
CONECT     H24A    1 C24
END   
HET    8C1             47
HETNAM     8C1 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinol
HETNAM   2 8C1 ine-7-carboxamide
FORMUL      8C1    C18 H23 N3 O3

RESIDUE   8C2     36
CONECT      C10    4 C15  N09  C11  H1
CONECT      C13    4 C12  C14  H2   H3
CONECT      C15    4 C10  C14  H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  N03  C07
CONECT      N03    3 C02  N04  H9
CONECT      N04    2 N03  C05
CONECT      C05    3 N04  C06  C07
CONECT      C06    4 C05  H10  H11  H12
CONECT      C07    3 C02  C05  C08
CONECT      C08    4 C07  N09  H13  H14
CONECT      N09    3 C10  C08  H15
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C13  C11  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 N03
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 N09
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C14
END   
HET    8C2             36
HETNAM     8C2 N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
FORMUL      8C2    C12 H21 N3

RESIDUE   8C3     51
CONECT      C1     3 C2   N1   C4
CONECT      C2     3 C1   O1   N2
CONECT      C3     3 C11  N1   N3
CONECT      O1     1 C2
CONECT      O2     1 C9
CONECT      C11    4 C3   H1   H2   H3
CONECT      C12    4 C13  C14  H4   H5
CONECT      C13    4 C12  N4   H6   H7
CONECT      C14    4 C12  N5   H8   H9
CONECT      C15    4 C17  N5   H10  H11
CONECT      C16    4 C18  N5   H12  H13
CONECT      C17    4 C15  H14  H15  H16
CONECT      C18    4 C16  H17  H18  H19
CONECT      N1     3 C1   C3   C5
CONECT      C4     3 C1   C6   H20
CONECT      N2     3 C2   N3   C7
CONECT      C5     3 N1   C6   C8
CONECT      N3     2 C3   N2
CONECT      C6     3 C4   C5   S1
CONECT      C7     4 N2   C9   H21  H22
CONECT      C8     3 C5   C10  H23
CONECT      S1     2 C6   C10
CONECT      C9     3 O2   C7   N4
CONECT      C10    3 C8   S1   H24
CONECT      N4     3 C13  C9   H25
CONECT      N5     3 C14  C15  C16
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C4
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C8
CONECT      H24    1 C10
CONECT      H25    1 N4
END   
HET    8C3             51
HETNAM     8C3 N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene
HETNAM   2 8C3 -5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),
HETNAM   3 8C3 3,7,11-tetraen-10-yl)ethanamide
FORMUL      8C3    C18 H25 N5 O2 S1

RESIDUE   8C5     70
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  N03
CONECT      N03    3 O02  C04 HN03
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C15
CONECT      C07    3 C06  N08  H07
CONECT      N08    3 C07  C09  C31
CONECT      C09    3 N08  N10  C14
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  N12  N17
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C06  C14  O16
CONECT      O16    1 C15
CONECT      N17    3 C11  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27  C30
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 N26  C29  H30 H30A
CONECT      C31    4 N08  C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C31  C35  H36 H36A
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN03    1 N03
CONECT      H07    1 C07
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H35A    1 C35
CONECT     H36A    1 C36
END   
HET    8C5             70
HETNAM     8C5 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylet
HETNAM   2 8C5 hyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-
HETNAM   3 8C5 carboxamide
FORMUL      8C5    C27 H34 N6 O3

RESIDUE   8C6     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H1
CONECT      O3B    2 PB   H2
CONECT      PA     4 O1A  O2A  O5'  C3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  C1'  O    H9
CONECT      C1'    4 O4'  C2'  N9   H10
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H11
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H12  H13
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H14
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O      2 C2'  H15
CONECT      C3A    4 PB   PA   CL2  H16
CONECT      CL2    1 C3A
xxCONECT      H1     1 O2B
xxCONECT      H2     1 O3B
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 C8
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C2
CONECT      H15    1 O
CONECT      H16    1 C3A
xxCONECT      H3     1 O2A
END   
HET    8C6             44
HETNAM     8C6 [(R)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxid
HETNAM   2 8C6 anyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl
HETNAM   3 8C6 -methyl]phosphonic acid
FORMUL      8C6    C11 H16 Cl1 N5 O9 P2

RESIDUE   8C7     36
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C2   H2
CONECT      C5     3 C4   C13  O2
CONECT      C6     4 C7   O2   H3   H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C11  C9   H12  H13
CONECT      C12    4 C11  C7   H14  H15
CONECT      C13    3 C14  C5   H16
CONECT      N1     3 C1   H17  H18
CONECT      C3     3 C4   C2   H19
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C14  C3   C1
CONECT      O2     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 N1
CONECT      H18    1 N1
CONECT      H19    1 C3
END   
HET    8C7             36
HETNAM     8C7 4-(cyclohexylmethoxy)benzamide
FORMUL      8C7    C14 H19 N O2

RESIDUE   8C9     89
CONECT      O3     1 C22
CONECT      C22    3 O3   C23  C21
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C27  H1
CONECT      C27    3 C28  C26  H2
CONECT      C26    3 C27  O4   C25
CONECT      O4     2 C26  H3
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C23  C25  H5
CONECT      C21    4 C22  C20  H6   H7
CONECT      C20    4 C21  C19  H8   H9
CONECT      C19    4 C20  C31  C18  H10
CONECT      C31    4 C19  C32  H11  H12
CONECT      C32    4 C31  C33  H13  H14
CONECT      C33    4 C32  C34  H15  H16
CONECT      C34    4 C33  H17  H18  H19
CONECT      C18    4 C19  C30  C17  H20
CONECT      C30    4 C18  H21  H22  H23
CONECT      C17    4 C18  C13  C16  H24
CONECT      C13    4 C17  C29  C12  C14
CONECT      C29    4 C13  H25  H26  H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C11    4 C12  C10  H30  H31
CONECT      C10    4 C11  C9   H32  H33
CONECT      C16    4 C17  C15  H34  H35
CONECT      C15    4 C16  C14  H36  H37
CONECT      C14    4 C13  C15  C9   H38
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   C7   H39
CONECT      C7     3 C8   C5   H40
CONECT      C5     3 C7   C6   C4
CONECT      C6     4 C5   C1   H41  H42
CONECT      C1     4 C6   O1   C2   H43
CONECT      O1     2 C1   H44
CONECT      C4     4 C5   C3   H45  H46
CONECT      C3     4 C4   O2   C2   H47
CONECT      O2     2 C3   H48
CONECT      C2     3 C1   C3   C35
CONECT      C35    3 C2   H49  H50
CONECT      H1     1 C28
CONECT      H2     1 C27
CONECT      H3     1 O4
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C18
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C17
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C10
CONECT      H33    1 C10
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H36    1 C15
CONECT      H37    1 C15
CONECT      H38    1 C14
CONECT      H39    1 C8
CONECT      H40    1 C7
CONECT      H41    1 C6
CONECT      H42    1 C6
CONECT      H43    1 C1
CONECT      H44    1 O1
CONECT      H45    1 C4
CONECT      H46    1 C4
CONECT      H47    1 C3
CONECT      H48    1 O2
CONECT      H49    1 C35
CONECT      H50    1 C35
END   
HET    8C9             89
HETSYN     8C9 22S-butyl-25-hydroxyphenyl-2-methylidene-19,26,27-trino
HETSYN   2 8C9 r-25-oxo-1-hydroxyvitamin D3
HETNAM     8C9 (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})
HETNAM   2 8C9 -7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis
HETNAM   3 8C9 (oxidanyl )cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-
HETNAM   4 8C9 hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)oc
HETNAM   5 8C9 tan-1-one
FORMUL      8C9    C35 H50 O4

RESIDUE   8CA     42
CONECT      O1     1 C7
CONECT      C7     3 O1   O2   C1
CONECT      O2     2 C7   HO2
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   C13  C9
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     3 C8   C10  N1
CONECT      N1     3 C9   C6   C20
CONECT      C6     3 C1   C5   N1
CONECT      C20    4 N1   C19  H20 H20A
CONECT      C19    3 C20  C18  C14
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  H14
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    8CA             42
HETNAM     8CA 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic a
HETNAM   2 8CA cid
FORMUL      8CA    C20 H19 N1 O2

RESIDUE   8CB     41
CONECT      O01    2 C12 H011
CONECT      O02    2 C13 H021
CONECT      C03    4 C04  C05  C10 H031
CONECT      C04    4 C03  C07  C09 H041
CONECT      C05    4 C03  C06 H051 H052
CONECT      C06    4 C05  C08 H061 H062
CONECT      C07    3 C04  C08 H071
CONECT      C08    3 C06  C07  C11
CONECT      C09    3 C04  C12  C13
CONECT      C10    3 C03  C14  C15
CONECT      C11    4 C08 H112 H111 H113
CONECT      C12    3 O01  C09  C16
CONECT      C13    3 O02  C09  C17
CONECT      C14    4 C10 H142 H143 H141
CONECT      C15    3 C10 H151 H152
CONECT      C16    3 C12  C18 H161
CONECT      C17    3 C13  C18 H171
CONECT      C18    3 C16  C17  C19
CONECT      C19    4 C18 H191 H192 H193
CONECT     H011    1 O01
CONECT     H021    1 O02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    8CB             41
HETSYN     8CB cannabidiorcin; CBDO
HETNAM     8CB (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'
HETNAM   2 8CB -tetrahydro[1,1'-biphenyl]-2,6-diol
FORMUL      8CB    C17 H22 O2

RESIDUE   8CC     26
CONECT      C10    3 C15  C07  C11
CONECT      C15    3 C10  C14  H1
CONECT      C01    4 N02  H2   H3   H4
CONECT      N02    3 C01  C03  H5
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  N09
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  N09  H7
CONECT      N09    3 C05  C08  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N13  H10
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H11
CONECT      H1     1 C15
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 N02
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 N09
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
END   
HET    8CC             26
HETNAM     8CC N-methyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
FORMUL      8CC    C11 H11 N3 O1

RESIDUE   8CD     46
CONECT      N3     3 C18  H21  H20
CONECT      C4     3 C17  O1   C5
CONECT      N2     3 C12  C15  H18
CONECT      C7     3 C6   C8   C16
CONECT      C6     3 C7   C10  C5
CONECT      C9     3 C8   N1   H11
CONECT      C13    4 C12  C14  H14  H15
CONECT      C8     3 C7   C9   H10
CONECT      C18    3 N3   O4   C17
CONECT      C16    3 C7   C17  H19
CONECT      O4     1 C18
CONECT      C17    3 C4   C18  C16
CONECT      O1     2 C4   C2
CONECT      C2     4 O1   C3   C1   H5
CONECT      C3     4 C2   H6   H7   H8
CONECT      C1     4 C2   H4   H2   H3
CONECT      N1     2 C9   C10
CONECT      C10    3 C6   N1   O2
CONECT      C5     3 C4   C6   H9
CONECT      O2     2 C10  C11
CONECT      C11    4 O2   C12  H12  H13
CONECT      C12    4 N2   C13  C11  H1
CONECT      C15    3 N2   O3   C14
CONECT      O3     1 C15
CONECT      C14    4 C13  C15  H16  H17
CONECT      H21    1 N3
CONECT      H20    1 N3
CONECT      H18    1 N2
CONECT      H11    1 C9
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H10    1 C8
CONECT      H19    1 C16
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H9     1 C5
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H1     1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    8CD             46
HETNAM     8CD 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)
HETNAM   2 8CD oxy]isoquinoline-6-carboxamide
FORMUL      8CD    C18 H21 N3 O4

RESIDUE   8CE     52
CONECT      C02    3 C03  N02  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  C06  N03
CONECT      C06    3 C05  N01  N02
CONECT      C07    3 C10  C20  N02
CONECT      C08    4 C04  C11  O02  H3
CONECT      C09    3 C22  C23  C27
CONECT      C10    3 C07  C21  N01
CONECT      C11    4 C08  C22  O01  H4
CONECT      C17    4 C18  O02  H5   H6
CONECT      C18    4 C17  O03  H7   H8
CONECT      C19    4 O03  H9   H10  H11
CONECT      C20    4 C07  H12  H13  H14
CONECT      C21    4 C10  H15  H16  H17
CONECT      C22    4 C09  C11  N03  H18
CONECT      C23    3 C09  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C09  C26  H23
CONECT      N01    2 C06  C10
CONECT      N02    3 C02  C06  C07
CONECT      N03    3 C05  C22  H24
CONECT      O01    2 C11  H25
CONECT      O02    2 C08  C17
CONECT      O03    2 C18  C19
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C08
CONECT      H4     1 C11
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 N03
CONECT      H25    1 O01
END   
HET    8CE             52
HETNAM     8CE Soraprazan
FORMUL      8CE    C21 H25 N3 O3

RESIDUE   8CF     44
CONECT      C03    3 C04  N08  O02
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C05  C14  C18
CONECT      N08    3 C03  C24  H1
CONECT      C09    3 C10  C07  H2
CONECT      C10    3 C09  C11  H3
CONECT      C11    3 C10  C12  O22
CONECT      C13    3 C07  C12  H4
CONECT      N01    2 C05  O02
CONECT      O02    2 C03  N01
CONECT      C07    3 C04  C09  C13
CONECT      C12    3 C11  C13  H5
CONECT      C14    3 C06  C15  H6
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O20
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C06  C17  O19
CONECT      O19    2 C18  H8
CONECT      O20    2 C16  H9
CONECT      CL1    1 C15
CONECT      O22    2 C11  C23
CONECT      C23    4 O22  H10  H11  H12
CONECT      C24    3 N08  C25  O26
CONECT      C25    4 C24  C27  H13  H14
CONECT      O26    1 C24
CONECT      C27    4 C25  H15  H16  H17
CONECT      H1     1 N08
CONECT      H2     1 C09
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 O19
CONECT      H9     1 O20
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
END   
HET    8CF             44
HETNAM     8CF N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxy
HETNAM   2 8CF phenyl)-1,2-oxazol-5-yl]propanamide
FORMUL      8CF    C19 H17 Cl1 N2 O5

RESIDUE   8CG     46
CONECT      N3     3 C17  H16  H17
CONECT      C4     4 C7   C3   N1   H2
CONECT      N2     2 C8   C16
CONECT      C7     4 C4   O2   H10  H11
CONECT      C6     4 C3   C5   F1   H3
CONECT      C9     3 C8   C10  C14
CONECT      C13    3 C12  C14  H13
CONECT      C8     3 N2   C9   O2
CONECT      C18    4 O4   H20  H19  H18
CONECT      C16    3 N2   C15  H15
CONECT      C1     4 C2   H6   H5   H4
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C4   C6   C2   H1
CONECT      N1     3 C4   C5   H9
CONECT      C5     3 C6   N1   O1
CONECT      O1     1 C5
CONECT      F1     1 C6
CONECT      O2     2 C7   C8
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C16  C14  H14
CONECT      C17    3 N3   C12  O3
CONECT      O3     1 C17
CONECT      O4     2 C18  C11
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H2     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H3     1 C6
CONECT      H13    1 C13
CONECT      H20    1 C18
CONECT      H19    1 C18
CONECT      H18    1 C18
CONECT      H15    1 C16
CONECT      H6     1 C1
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H1     1 C3
CONECT      H9     1 N1
CONECT      H12    1 C10
CONECT      H14    1 C15
END   
HET    8CG             46
HETNAM     8CG 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]me
HETNAM   2 8CG thoxy}-7-methoxyisoquinoline-6-carboxamide
FORMUL      8CG    C18 H20 F1 N3 O4

RESIDUE   8CH     32
CONECT      C13    4 N08  C14  H1   H2
CONECT      C15    4 C02  C14  H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C15  C01  C03  H8
CONECT      C03    4 C02  C04  N08  H9
CONECT      C04    3 C03  O05  O07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  H10  H11  H12
CONECT      O07    1 C04
CONECT      N08    3 C13  C03  S09
CONECT      S09    4 N08  O10  C11  O12
CONECT      O10    1 S09
CONECT      C11    4 S09  H13  H14  H15
CONECT      O12    1 S09
CONECT      C14    4 C13  C15  H16  H17
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    8CH             32
HETNAM     8CH methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2
HETNAM   2 8CH -carboxylate
FORMUL      8CH    C9 H17 N1 O4 S1

RESIDUE   8CI     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C12  O2
CONECT      C6     4 C7   O2   H2   H3
CONECT      C11    4 C7   C10  H4   H5
CONECT      C7     4 C6   C11  C8   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C12    3 C5   C13  H13
CONECT      C13    3 C12  C2   H14
CONECT      N1     3 C1   H15  H16
CONECT      C3     3 C4   C2   H17
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C13  C3   C1
CONECT      O2     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H17    1 C3
END   
HET    8CI             33
HETNAM     8CI 4-(cyclopentylmethoxy)benzamide
FORMUL      8CI    C13 H17 N O2

RESIDUE   8CK     50
CONECT      C01    3 C02  C06  C07
CONECT      C02    4 C01  C03  H1   H2
CONECT      C03    4 C02  N01  H3   H4
CONECT      C05    4 C06  C21  N01  H5
CONECT      C06    3 C01  C05  C08
CONECT      C07    3 C01  C10  H6
CONECT      C08    3 C06  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C07  C09  H9
CONECT      C11    3 C12  N01  N03
CONECT      C12    3 C11  C13  C45
CONECT      C13    3 C12  C44  N02
CONECT      C14    3 C16  C20  N04
CONECT      C15    3 N02  N03  N04
CONECT      C16    3 C14  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  F01
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C14  C19  H13
CONECT      C21    4 C05  H14  H15  H16
CONECT      C44    4 C13  H17  H18  H19
CONECT      C45    4 C12  H20  H21  H22
CONECT      F01    1 C18
CONECT      N01    3 C03  C05  C11
CONECT      N02    2 C13  C15
CONECT      N03    2 C11  C15
CONECT      N04    3 C14  C15  H23
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C44
CONECT      H18    1 C44
CONECT      H19    1 C44
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 N04
END   
HET    8CK             50
HETSYN     8CK R-revaprazan
HETNAM     8CK N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-di
HETNAM   2 8CK hydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
FORMUL      8CK    C22 H23 F1 N4

RESIDUE   8CL     12
CONECT      CL6    1 C1
CONECT      C1     3 CL6  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    8CL             12
HETNAM     8CL chlorobenzene
FORMUL      8CL    C6 H5 Cl1

RESIDUE   8CM     18
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  O8
CONECT      C1A    3 C8   C4A  O1
CONECT      C4A    3 C5   C1A  C4
CONECT      C4     3 C4A  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O1   O2
CONECT      O1     2 C1A  C2
CONECT      O2     1 C2
CONECT      O8     2 C8   HO8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO8    1 O8
END   
HET    8CM             18
HETSYN     8CM 8-HYDROXY-2H-CHROMENE-2-ONE
HETNAM     8CM 8-HYDROXYCOUMARIN
FORMUL      8CM    C9 H6 O3

RESIDUE   8CN     30
CONECT      C10    4 C09  C11  H1   H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  N03  C04  H6
CONECT      N03    3 C02  H7   H8
CONECT      C04    3 C02  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C04  C07  C11
CONECT      C07    4 N06  C08  H10  H11
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    4 C10  C08  H14  H15
CONECT      C11    4 C10  N06  C12  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 N03
CONECT      H8     1 N03
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
END   
HET    8CN             30
HETNAM     8CN (2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-on
HETNAM   2 8CN e
FORMUL      8CN    C9 H18 N2 O1

RESIDUE   8CO     47
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C07  C12  H2
CONECT      C15    3 C14  C16  CL1
CONECT      C17    3 C16  C18  H3
CONECT      C24    3 N08  C25  O26
CONECT      C28    4 C25  H4   H5   H6
CONECT      N01    2 O02  C05
CONECT      O02    2 N01  C03
CONECT      C03    3 O02  C04  N08
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 N01  C04  C06
CONECT      C06    3 C05  C14  C18
CONECT      C07    3 C13  C04  C09
CONECT      N08    3 C24  C03  H7
CONECT      C09    3 C10  C07  H8
CONECT      C11    3 C10  C12  O22
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C15  C06  H10
CONECT      C16    3 C15  C17  O20
CONECT      C18    3 C17  C06  O19
CONECT      O19    2 C18  H11
CONECT      O20    2 C16  H12
CONECT      CL1    1 C15
CONECT      O22    2 C11  C23
CONECT      C23    4 O22  H13  H14  H15
CONECT      C25    4 C24  C28  C27  H16
CONECT      O26    1 C24
CONECT      C27    4 C25  H17  H18  H19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 N08
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 O19
CONECT      H12    1 O20
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
END   
HET    8CO             47
HETNAM     8CO N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxy
HETNAM   2 8CO phenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide
FORMUL      8CO    C20 H19 Cl1 N2 O5

RESIDUE   8CP     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 N1   C5   H2
CONECT      O2     1 C2
CONECT      N4     3 C4   H3   H4
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  C4'  O3'  H8
CONECT      C4'    4 C3'  O4'  C5'  H9
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H13
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    2 PB   H14
CONECT      O2B    1 PB
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H15
CONECT      O3G    2 PG   H16
CONECT      N3B    3 PB   PG   H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 O3'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O2A
xxCONECT      H14    1 O1B
xxCONECT      H15    1 O2G
xxCONECT      H16    1 O3G
CONECT      H17    1 N3B
END   
HET    8CP             45
HETNAM     8CP 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)
HETNAM   2 8CP phosphoryl]oxy}phosphoryl]cytidine
FORMUL      8CP    C9 H17 N4 O12 P3

RESIDUE   8CQ     52
CONECT      C10    3 C04  C09 H101
CONECT      C12    4 C13  C23  N11 H121
CONECT      C13    3 C12  C18  C14
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C10  C02  C05
CONECT      C05    3 C04  C07  O06
CONECT      C08    3 C09  C07 H081
CONECT      C15    3 C16  C22  C14
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      C19    3 C16  O20  O21
CONECT      C22    4 C15  O21 H222 H221
CONECT      C23    3 C12  C24  C28
CONECT      C24    3 C23  C26  O25
CONECT      C26    3 C24  O27  N11
CONECT      C30    3 C31  C28  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      O01    2 C02  H4
CONECT      O03    1 C02
CONECT      O27    1 C26
CONECT      C28    3 C23  C30  O29
CONECT      O29    1 C28
CONECT      C09    3 C10  C08  N11
CONECT      C35    3 C30  C34 H351
CONECT      C14    3 C13  C15 H141
CONECT      C07    3 C05  C08 H071
CONECT      N11    3 C12  C26  C09
CONECT      O25    2 C24 H251
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      O06    2 C05  H1
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H081    1 C08
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT      H4     1 O01
CONECT     H351    1 C35
CONECT     H141    1 C14
CONECT     H071    1 C07
CONECT     H251    1 O25
CONECT      H1     1 O06
END   
HET    8CQ             52
HETNAM     8CQ 2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-o
HETNAM   2 8CQ xidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl
HETNAM   3 8CQ )-2~{H}-pyrrol-1-yl]benzoic acid
FORMUL      8CQ    C26 H17 N O8

RESIDUE   8CR     50
CONECT      CAW    4 OAV  H1   H2   H3
CONECT      OAV    2 CAW  CAK
CONECT      CAK    3 OAV  CAL  CAJ
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAG  H5
CONECT      CAJ    3 CAK  CAI  H6
CONECT      CAI    3 CAJ  CAG  H7
CONECT      CAG    3 CAM  CAI  CAD
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  NAH  OAB
CONECT      NAH    3 CAC  CAX  H8
CONECT      CAX    3 NAH  OAY  CAZ
CONECT      OAY    1 CAX
CONECT      CAZ    4 CAX  CBB  CBC  CBA
CONECT      CBB    4 CAZ  H9   H10  H11
CONECT      CBC    4 CAZ  H12  H13  H14
CONECT      CBA    4 CAZ  H15  H16  H17
CONECT      OAB    2 CAC  NAA
CONECT      NAA    2 OAB  CAE
CONECT      CAE    3 CAD  NAA  CAF
CONECT      CAF    3 CAE  CAN  CAR
CONECT      CAN    3 CAF  CAO  H18
CONECT      CAO    3 CAN  CL1  CAP
CONECT      CL1    1 CAO
CONECT      CAP    3 CAO  OAT  CAQ
CONECT      OAT    2 CAP  H19
CONECT      CAQ    3 CAP  CAR  H20
CONECT      CAR    3 CAF  CAQ  OAS
CONECT      OAS    2 CAR  H21
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 NAH
CONECT      H9     1 CBB
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CBC
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CBA
CONECT      H18    1 CAN
CONECT      H19    1 OAT
CONECT      H20    1 CAQ
CONECT      H21    1 OAS
END   
HET    8CR             50
HETNAM     8CR N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxy
HETNAM   2 8CR phenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide
FORMUL      8CR    C21 H21 Cl1 N2 O5

RESIDUE   8CS     35
CONECT      O4'    1 C4'
CONECT      C4'    3 O4'  C4A  N3'
CONECT      C4A    3 C4'  N5'  C4B
CONECT      N5'    3 C4A  C6' HN5'
CONECT      N3'    3 C4'  C2' HN3'
CONECT      C2'    3 N3'  N2'  N1'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      N1'    2 C2'  C4B
CONECT      C4B    3 C4A  N1'  N8'
CONECT      N8'    3 C4B  C7  HN8'
CONECT      C7     4 N8'  C6'  O9'  H7
CONECT      C6'    4 N5'  C7   C7'  H6'
CONECT      C7'    3 C6'  O10  C8'
CONECT      O10    1 C7'
CONECT      C8'    4 C7'  O3   C9'  H8'
CONECT      O3     2 C8'  P
CONECT      O9'    2 C7   C9'
CONECT      C9'    4 C8'  O9'  C10  H9'
CONECT      C10    4 C9'  O1  H101 H102
CONECT      O1     2 C10  P
CONECT      P      4 O3   O1   O2   O4
CONECT      O2     1 P
CONECT      O4     2 P    HO4
CONECT     HN3'    1 N3'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H7     1 C7
CONECT      H6'    1 C6'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO4    1 O4
CONECT     HN5'    1 N5'
CONECT     HN8'    1 N8'
END   
HET    8CS             35
HETNAM     8CS (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A
HETNAM   2 8CS ,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[
HETNAM   3 8CS 3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE
FORMUL      8CS    C10 H12 N5 O7 P1

RESIDUE   8CT     96
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C10
CONECT      C04    4 C03  C05  C08  C09
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    4 C02  C06  H10  H11
CONECT      C08    4 C04  H12  H13  H14
CONECT      C09    4 C04  H15  H16  H17
CONECT      C10    3 C03  C11  H18
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C11  C13  C40
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C14  C16  H22
CONECT      C16    3 C15  C17  C39
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  H24
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 C19  C21  H26
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  H27  H28  H29
CONECT      C23    3 C21  C24  H30
CONECT      C24    3 C23  C25  H31
CONECT      C25    3 C24  C26  H32
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H33  H34  H35
CONECT      C28    3 C26  C29  H36
CONECT      C29    3 C28  C30  H37
CONECT      C30    4 C29  C31  C35  H38
CONECT      C31    3 C30  C32  C38
CONECT      C32    3 C31  C33  H40
CONECT      C33    4 C32  C34  H42  H43
CONECT      C34    4 C33  C35  H44  H45
CONECT      C35    4 C30  C34  C36  C37
CONECT      C36    4 C35  H46  H47  H48
CONECT      C37    4 C35  H49  H50  H51
CONECT      C38    4 C31  H52  H53  H54
CONECT      C39    4 C16  H55  H56  H57
CONECT      C40    4 C12  H58  H59  H60
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H40    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C37
CONECT      H52    1 C38
CONECT      H53    1 C38
CONECT      H54    1 C38
CONECT      H55    1 C39
CONECT      H56    1 C39
CONECT      H57    1 C39
CONECT      H58    1 C40
CONECT      H59    1 C40
CONECT      H60    1 C40
END   
HET    8CT             96
HETNAM     8CT (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-di
HETNAM   2 8CT hydro-beta,beta-carotene
FORMUL      8CT    C40 H56

RESIDUE   8CU     41
CONECT      C01    3 C02  C06  O08
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  O07
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  BR1
CONECT      C10    3 C04  N11  C14
CONECT      O12    2 C13  N11
CONECT      C13    3 O12  C14  N23
CONECT      O07    2 C03  H3
CONECT      O08    2 C01  H4
CONECT      BR1    1 C06
CONECT      N11    2 C10  O12
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C15  C19  H8
CONECT      O21    2 C18  C22
CONECT      C22    4 O21  H9   H10  H11
CONECT      N23    3 C13  C24  H12
CONECT      C24    3 N23  C25  O26
CONECT      C25    4 C24  H13  H14  H15
CONECT      O26    1 C24
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 O07
CONECT      H4     1 O08
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 N23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
END   
HET    8CU             41
HETNAM     8CU N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyp
HETNAM   2 8CU henyl)-1,2-oxazol-5-yl]ethanamide
FORMUL      8CU    C18 H15 Br1 N2 O5

RESIDUE   8CV     30
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C5   H1   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C1   C7   H4
CONECT      C5     4 C2   N1   H5   H6
CONECT      C6     3 C3   C8   H7
CONECT      C7     3 C4   C8   H8
CONECT      N1     3 C5   C9   H9
CONECT      C8     3 C6   C7   H10
CONECT      C9     3 N1   N2   N3
CONECT      N2     3 C9   C10  H11
CONECT      N3     2 C9   H12
CONECT      C10    3 N2   N4   N5
CONECT      N4     2 C10  H13
CONECT      N5     3 C10  H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 N1
CONECT      H10    1 C8
CONECT      H11    1 N2
CONECT      H12    1 N3
CONECT      H13    1 N4
CONECT      H14    1 N5
CONECT      H15    1 N5
END   
HET    8CV             30
HETNAM     8CV N-(2-phenylethyl)imidodicarbonimidic diamide
FORMUL      8CV    C10 H15 N5

RESIDUE   8CW    109
CONECT      C14    4 N50  O13  O15  O16
CONECT      C22    3 C23  C21  H1
CONECT      C23    3 C22  C24  H3
CONECT      C33    3 C34  C35  C32
CONECT      C34    4 C33  H5   H6   H2
CONECT      C35    4 C33  C37  O36  H7
CONECT      C37    4 C35  C38  H8   H9
CONECT      C24    3 C23  C25  C26
CONECT      C43    3 C46  C41  O44
CONECT      C45    4 O44  H10  H11  H12
CONECT      C46    3 C43  C47  H13
CONECT      C47    3 C46  C48  C26
CONECT      C48    3 C47  C40  H14
CONECT      O56    2 C55  H15
CONECT      C02    3 C03  N01  N60
CONECT      C03    3 C02  C57  N04
CONECT      C05    3 N04  N06  H16
CONECT      C07    4 C55  N06  O08  H17
CONECT      C09    4 C10  C53  O08  H18
CONECT      C10    4 C09  O11  H19  H20
CONECT      C17    4 C18  C30  O16  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    3 C18  C20  O29
CONECT      C20    4 C19  C21  O27  H24
CONECT      C21    3 C22  C20  H25
CONECT      C25    4 C24  H27  H28  H29
CONECT      C26    4 C24  C47  H30  H31
CONECT      C28    4 O27  H32  H33  H34
CONECT      C30    4 C17  C31  C32  H35
CONECT      C31    4 C30  H36  H37  H38
CONECT      C32    3 C33  C30  H39
CONECT      C38    3 C37  N39  O49
CONECT      C40    3 C48  C41  N39
CONECT      C41    3 C43  C40  CL1
CONECT      C53    4 C09  C55  O54  H40
CONECT      C55    4 O56  C07  C53  H41
CONECT      C57    3 C03  N06  N58
CONECT      C59    3 N58  N60  H42
CONECT      N01    3 C02  H43  H44
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  C57
CONECT      N39    3 C38  C40  H45
CONECT      N50    3 C14  H46  H47
CONECT      N58    2 C57  C59
CONECT      N60    2 C02  C59
CONECT      O08    2 C07  C09
CONECT      O11    2 C10  P12
CONECT      O13    2 C14  P12
CONECT      O15    2 C14  H49
CONECT      O16    2 C14  C17
CONECT      O27    2 C20  C28
CONECT      O29    1 C19
CONECT      O36    2 C35  H50
CONECT      O44    2 C43  C45
CONECT      O49    1 C38
CONECT      O51    2 P12  H51
CONECT      O52    1 P12
CONECT      O54    2 C53  H52
CONECT      P12    4 O11  O13  O51  O52
CONECT      CL1    1 C41
CONECT      H1     1 C22
CONECT      H3     1 C23
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C35
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H10    1 C45
CONECT      H11    1 C45
CONECT      H12    1 C45
CONECT      H13    1 C46
CONECT      H14    1 C48
CONECT      H15    1 O56
CONECT      H16    1 C05
CONECT      H17    1 C07
CONECT      H18    1 C09
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C53
CONECT      H41    1 C55
CONECT      H42    1 C59
CONECT      H43    1 N01
CONECT      H44    1 N01
CONECT      H45    1 N39
CONECT      H46    1 N50
CONECT      H47    1 N50
CONECT      H49    1 O15
CONECT      H50    1 O36
CONECT      H51    1 O51
CONECT      H52    1 O54
CONECT      H2     1 C34
END   
HET    8CW            109
HETNAM     8CW [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 8CW s(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6
HETNAM   3 8CW ~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,
HETNAM   4 8CW 20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxida
HETNAM   5 8CW nylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(2
HETNAM   6 8CW 2),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosph
HETNAM   7 8CW ate
FORMUL      8CW    C37 H49 Cl N7 O14 P

RESIDUE   8CX     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   C11  H4
CONECT      F5     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    8CX             56
HETNAM     8CX 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethy
HETNAM   2 8CX l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-
HETNAM   3 8CX 2-amine
FORMUL      8CX    C21 H28 F2 N4 O1

RESIDUE   8CY     47
CONECT      C1     4 S49  C50  H1   H2
CONECT      C11    3 C12  C15  RU
CONECT      C12    3 C11  C13  RU
CONECT      C13    3 C12  C14  RU
CONECT      C14    3 C13  C15  RU
CONECT      C15    3 C11  C14  RU
CONECT      C16    3 C17  C20  RU
CONECT      C17    3 C16  C18  RU
CONECT      C18    4 C17  C24  RU   C19
CONECT      C20    3 C16  RU   C19
CONECT      C31    4 C34  C32  N30  H11
CONECT      C34    4 C31  S49  N33  H12
CONECT      O67    1 C32
CONECT      C32    3 C31  O67  O1
CONECT      S49    2 C1   C34
CONECT      C50    3 C1   C52  C51
CONECT      C52    4 C50  H16  H17  H18
CONECT      C51    3 C50  C63  N33
CONECT      C63    3 C51  O65  O64
CONECT      O65    1 C63
CONECT      O64    2 C63  H19
CONECT      N33    3 C34  C51  H20
CONECT      N30    3 C31  C27  H21
CONECT      C27    3 N30  O29  C26
CONECT      O29    1 C27
CONECT      C26    4 C27  C25  H22  H23
CONECT      C25    4 C26  C24  H24  H25
CONECT      C24    3 C18  C25  O28
CONECT      O28    1 C24
CONECT      C19    3 C18  C20  RU
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H11    1 C31
CONECT      H12    1 C34
CONECT      H16    1 C52
CONECT      H17    1 C52
CONECT      H18    1 C52
CONECT      H19    1 O64
CONECT      H20    1 N33
CONECT      H21    1 N30
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      O1     2 C32  H3
CONECT      H3     1 O1
END   
HET    8CY             47
HETNAM     8CY ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bou
HETNAM   2 8CY nd form
FORMUL      8CY    C22 H15 N2 O6 Ru1 S1

RESIDUE   8CZ     31
CONECT      C10    3 C08  S11  C14
CONECT      C15    4 C14  H1   H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  N06  H7
CONECT      C03    4 C02  C04  C05  H8
CONECT      C04    4 C03  C05  H9   H10
CONECT      C05    4 C03  C04  H11  H12
CONECT      N06    3 C02  C07  C08
CONECT      C07    4 N06  H13  H14  H15
CONECT      C08    3 C10  N06  O09
CONECT      O09    1 C08
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  N13  H16
CONECT      N13    2 C12  C14
CONECT      C14    3 C10  C15  N13
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C12
END   
HET    8CZ             31
HETNAM     8CZ N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5
HETNAM   2 8CZ -carboxamide
FORMUL      8CZ    C11 H16 N2 O1 S1

RESIDUE   8D0     70
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   C7
CONECT      N1     2 C25  C26
CONECT      C10    4 C11  C7   H6   H7
CONECT      C11    4 C10  C12  C14  H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C8   H11  H12
CONECT      C14    4 C11  O2   H13  H14
CONECT      C15    4 C9   H15  H16  H17
CONECT      C16    4 C9   H18  H19  H20
CONECT      C17    4 C2   C18  C19  C20
CONECT      C18    4 C17  C21  H21  H22
CONECT      C19    4 C17  H23  H24  H25
CONECT      C20    4 C17  H26  H27  H28
CONECT      C21    4 C18  C22  H29  H30
CONECT      C22    4 C21  C23  H31  H32
CONECT      C23    4 C22  C24  H33  H34
CONECT      C24    4 C23  C25  H35  H36
CONECT      C25    4 N1   C24  H37  H38
CONECT      C6     3 C1   C5   O1
CONECT      C7     4 C5   C10  C8   H39
CONECT      C8     4 C13  C7   C9   H40
CONECT      C9     4 C15  C16  C8   O1
CONECT      O1     2 C6   C9
CONECT      O2     2 C14  H41
CONECT      O3     2 C4   H42
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C24
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C7
CONECT      H40    1 C8
CONECT      H41    1 O2
CONECT      H42    1 O3
CONECT      C26    2 N1   S1
CONECT      S1     1 C26
END   
HET    8D0             70
HETNAM     8D0 (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-iso
HETNAM   2 8D0 thiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8
HETNAM   3 8D0 ,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
FORMUL      8D0    C26 H39 N1 O3 S1

RESIDUE   8D1     45
CONECT      C11    3 C13  N10  N12
CONECT      C13    3 C11  C24  N14
CONECT      C16    3 C17  C22  N15
CONECT      C17    3 C16  C18  H1
CONECT      C18    3 C17  C19  H2
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H4   H5   H6
CONECT      C22    3 C16  C20  H7
CONECT      C24    3 C13  N23  N25
CONECT      C01    4 O02  H8   H9   H10
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  H13
CONECT      C07    3 C06  C08  H14
CONECT      C08    3 C03  C07  C09
CONECT      C09    4 C08  N10  H15  H16
CONECT      N10    3 C11  C09  H17
CONECT      N12    2 C11  H18
CONECT      N14    2 C13  N15
CONECT      N15    3 C16  N14  N23
CONECT      N23    2 C24  N15
CONECT      N25    3 C24  H19  H20
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 N10
CONECT      H18    1 N12
CONECT      H19    1 N25
CONECT      H20    1 N25
END   
HET    8D1             45
HETNAM     8D1 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-
HETNAM   2 8D1 2H-1,2,3-triazole-4-carboximidamide
FORMUL      8D1    C18 H20 N6 O1

RESIDUE   8D2     30
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C13  O3
CONECT      C6     4 C7   O3   H3   H4
CONECT      C11    3 C10  C12  H5
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C7   F1
CONECT      C13    3 C14  C5   H9
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C2   C15
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   C15
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      F1     1 C12
CONECT      C15    3 C14  C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C13
END   
HET    8D2             30
HETNAM     8D2 6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione
FORMUL      8D2    C15 H9 F N2 O3

RESIDUE   8D3     65
CONECT      C1     3 O1   C2   C5
CONECT      O1     2 C1   H1
CONECT      O2     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C5     3 C1   C13  C7
CONECT      C6     4 O2   C14  C15  C8
CONECT      C4     3 C3   C7   H3
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C5   C12  C8   H7
CONECT      C14    4 C6   H8   H9   H10
CONECT      C15    4 C6   H11  H12  H13
CONECT      C16    4 C11  H14  H15  H16
CONECT      C17    4 C3   C18  C19  C20
CONECT      C18    4 C17  C21  H17  H18
CONECT      C19    4 C17  H19  H20  H21
CONECT      C20    4 C17  H22  H23  H24
CONECT      C21    4 C18  C22  H25  H26
CONECT      C22    4 C21  C23  H27  H28
CONECT      C23    4 C22  C24  H29  H30
CONECT      C24    4 C23  C25  H31  H32
CONECT      C25    4 C24  BR1  H33  H34
CONECT      C7     3 O2   C5   C4
CONECT      C8     4 C6   C13  C9   H35
CONECT      C9     4 C10  C8   H36  H37
CONECT      BR1    1 C25
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 C8
CONECT      H36    1 C9
CONECT      H37    1 C9
END   
HET    8D3             65
HETNAM     8D3 (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-tri
HETNAM   2 8D3 methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
FORMUL      8D3    C25 H37 Br1 O2

RESIDUE   8D4     21
CONECT      O2     2 C1   H1
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   N2   H2
CONECT      N2     2 N3   N1
CONECT      N1     2 C2   N2
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      H1     1 O2
CONECT      H2     1 N3
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C5
END   
HET    8D4             21
HETNAM     8D4 5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
FORMUL      8D4    C9 H7 N3 O2

RESIDUE   8D6     23
CONECT      C10    3 C15  C07  C11
CONECT      C15    3 C10  C14  H1
CONECT      N01    3 C02  H2   H3
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  N09
CONECT      C05    3 C04 CL06  C07
CONECT     CL06    1 C05
CONECT      C07    3 C10  C05  C08
CONECT      C08    3 C07  N09  H4
CONECT      N09    3 C04  C08  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  N13  H7
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H8
CONECT      H1     1 C15
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C08
CONECT      H5     1 N09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
END   
HET    8D6             23
HETNAM     8D6 3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
FORMUL      8D6    C10 H8 Cl1 N3 O1

RESIDUE   8D7     49
CONECT      C16    3 C8   C12  H1
CONECT      C10    3 C11  C9   H2
CONECT      C8     3 C16  C9   O
CONECT      C7     4 O    C3   H3   H4
CONECT      C6     4 C5   H5   H6   H7
CONECT      C5     4 C6   C4   H8   H9
CONECT      O1     2 C13  H10
CONECT      C13    4 O1   C14  C12  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  N    H14  H15
CONECT      N      3 C15  H16  H17
CONECT      C12    3 C16  C13  C11
CONECT      C11    3 C10  C12  H19
CONECT      C9     3 C10  C8   H20
CONECT      O      2 C8   C7
CONECT      C3     4 C7   C4   C2   H21
CONECT      C4     4 C5   C3   H22  H23
CONECT      C2     4 C3   C1   H24  H25
CONECT      C1     4 C2   C    H26  H27
CONECT      C      4 C1   H28  H29  H30
CONECT      H1     1 C16
CONECT      H2     1 C10
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 O1
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N
CONECT      H17    1 N
CONECT      H19    1 C11
CONECT      H20    1 C9
CONECT      H21    1 C3
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C2
CONECT      H25    1 C2
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    8D7             49
HETNAM     8D7 (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-
HETNAM   2 8D7 ol
FORMUL      8D7    C17 H29 N1 O2

RESIDUE   8D8     29
CONECT      C13    4 C15  C02  C14  H1
CONECT      C15    4 C13  C14  H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C13  C01  N03  H7
CONECT      N03    3 C02  C04  H8
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  C11  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C08  N10  H12
CONECT      N10    2 C09  C11
CONECT      C11    3 C06  N10  O12
CONECT      O12    1 C11
CONECT      C14    4 C13  C15  H13  H14
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 N03
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C14
CONECT      H14    1 C14
END   
HET    8D8             29
HETNAM     8D8 (3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyrid
HETNAM   2 8D8 ine-3-carboxamide
FORMUL      8D8    C11 H14 N2 O2

RESIDUE   8DA     34
CONECT      O19    2 C5'  H19
CONECT      C5'    4 O19  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   O18
CONECT      O18    1 C8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     4 N3   N1   H21  H22
CONECT      H19    1 O19
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    8DA             34
HETNAM     8DA 8-OXODEOXYADENOSINE
FORMUL      8DA    C10 H15 N5 O4

RESIDUE   8DB     27
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C11  O3
CONECT      C6     4 C7   O3   H2   H3
CONECT      C11    3 C5   C12  H4
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   S1   H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C3   C1
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 C4   C13  C2
CONECT      O1     1 C1
CONECT      C1     3 C13  N1   O1
CONECT      C2     3 N2   C3   O2
CONECT      O2     1 C2
CONECT      O3     2 C5   C6
CONECT      S1     2 C7   C10
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
END   
HET    8DB             27
HETNAM     8DB 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione
FORMUL      8DB    C13 H8 N2 O3 S

RESIDUE   8DD     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8DD             42
HETNAM     8DD 8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate
FORMUL      8DD    C10 H15 N5 O10 P2

RESIDUE   8DE     50
CONECT      C01    3 C31  S02  H1
CONECT      C03    3 N04  N30  S02
CONECT      C08    3 C09  C29  S05
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  C28  N12
CONECT      C13    3 C15  N12  O14
CONECT      C15    4 C13  C16  C22  H5
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  H10
CONECT      C22    3 C15  C23  C27
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C22  C26  H15
CONECT      C28    3 C11  C29  H16
CONECT      C29    3 C08  C28  H17
CONECT      C31    3 C01  N30  H18
CONECT      N04    3 C03  S05  H2
CONECT      N12    3 C11  C13  H19
CONECT      N30    2 C03  C31
CONECT      O06    1 S05
CONECT      O07    1 S05
CONECT      O14    1 C13
CONECT      S02    2 C01  C03
CONECT      S05    4 C08  N04  O06  O07
CONECT      H1     1 C01
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C31
CONECT      H19    1 N12
CONECT      H2     1 N04
END   
HET    8DE             50
HETNAM     8DE 2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]
HETNAM   2 8DE ethanamide
FORMUL      8DE    C23 H19 N3 O3 S2

RESIDUE   8DG     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H3G
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOG2    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    8DG             48
HETNAM     8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      8DG    C10 H16 N5 O14 P3

RESIDUE   8DH     32
CONECT      C10    4 N09  C11  H1   H2
CONECT      N12    3 C13  C11  H3
CONECT      C13    3 N12  C15  O14
CONECT      C15    4 C13  N09  H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  N04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      N04    3 C02  C05  S06
CONECT      C05    4 N04  H13  H14  H15
CONECT      S06    4 N04  O07  O08  N09
CONECT      O07    1 S06
CONECT      O08    1 S06
CONECT      N09    3 C10  C15  S06
CONECT      C11    4 C10  N12  H16  H17
CONECT      O14    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C11
CONECT      H17    1 C11
END   
HET    8DH             32
HETNAM     8DH N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
FORMUL      8DH    C8 H17 N3 O3 S1

RESIDUE   8DJ     60
CONECT      O      1 C6
CONECT      C6     3 O    N    C5
CONECT      N      3 C6   C7   H1
CONECT      C7     4 N    C8   H2   H3
CONECT      C8     3 C7   N1   C9
CONECT      N1     2 C8   C12
CONECT      C12    3 N1   C11  H4
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C5     3 C6   C    C4
CONECT      C      3 C5   F    C1
CONECT      F      1 C
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   C13
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C    C2   H10
CONECT      C13    4 C3   C17  C14  H11
CONECT      C17    4 C13  C16  C18  H12
CONECT      C16    4 C17  N2   H13  H14
CONECT      N2     3 C16  C15  H15
CONECT      C15    4 N2   C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C18    4 C17  O1   H21  H22
CONECT      O1     2 C18  C19
CONECT      C19    3 O1   C25  C20
CONECT      C25    3 C19  C24  H23
CONECT      C24    3 C25  O3   C22
CONECT      O3     2 C24  C23
CONECT      C23    4 O3   O2   H24  H16
CONECT      O2     2 C23  C22
CONECT      C22    3 C24  O2   C21
CONECT      C21    3 C22  C20  H25
CONECT      C20    3 C19  C21  H26
CONECT      H1     1 N
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C4
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C13
CONECT      H12    1 C17
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 N2
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C25
CONECT      H24    1 C23
CONECT      H25    1 C21
CONECT      H26    1 C20
CONECT      H16    1 C23
END   
HET    8DJ             60
HETNAM     8DJ 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}pipe
HETNAM   2 8DJ ridin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide
FORMUL      8DJ    C26 H26 F1 N3 O4

RESIDUE   8DM     33
CONECT      C4     3 C5   C3   N4
CONECT      C2     3 C1   C3   H1
CONECT      C6     3 C5   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C1     3 C2   C6   C
CONECT      C3     3 C4   C2   H4
CONECT      N4     3 C4   H5   H6
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H7
CONECT      CA     4 N    CT   CB   H8
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   H9
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     4 CB   CD   H12  H13
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   H14
CONECT      OE2    1 CD
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 N4
CONECT      H6     1 N4
CONECT      H7     1 N
CONECT      H8     1 CA
CONECT      H9     1 O2
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 OE1
END   
HET    8DM             33
HETNAM     8DM N-(4-aminobenzene-1-carbonyl)-L-glutamic acid
FORMUL      8DM    C12 H14 N2 O5

RESIDUE   8DN     27
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C6   N3
CONECT      C6     3 C2   N5   H4
CONECT      N3     2 C2   N4
CONECT      N4     2 N3   N5
CONECT      N5     3 C6   N4   C7
CONECT      C7     3 N5   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H7
CONECT      C13    4 C11  H8   H9   H10
CONECT      C14    4 C9   H11  H12  H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
END   
HET    8DN             27
HETNAM     8DN 1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole
FORMUL      8DN    C11 H13 N3

RESIDUE   8DP     50
CONECT      C4     3 C5   C3   O7
CONECT      C5     4 C4   N1   H1   H2
CONECT      C8     3 N2   C7   C9
CONECT      N3     2 C12  C14
CONECT      C2     4 C1   C3   O5   H3
CONECT      N2     3 C8   H4   H5
CONECT      N1     3 C5   C6   C13
CONECT      C6     3 N1   C12  C7
CONECT      O6     2 C3   H6
CONECT      N4     3 C13  C16  H7
CONECT      C12    3 N3   C6   C11
CONECT      C13    3 N1   N4   C14
CONECT      C14    3 N3   C13  C15
CONECT      C15    3 C14  O8   N5
CONECT      C16    3 N4   N5   O9
CONECT      C1     4 C2   O4   H8   H9
CONECT      C3     4 C4   C2   O6   H10
CONECT      C7     3 C8   C6   H11
CONECT      C9     3 C8   C10  C11
CONECT      O1     2 P1   H12
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   H13
CONECT      O4     2 C1   P1
CONECT      O5     2 C2   H14
CONECT      O7     1 C4
CONECT      C10    4 C9   H15  H16  H17
CONECT      C11    3 C12  C9   H18
CONECT      O8     1 C15
CONECT      N5     3 C15  C16  H19
CONECT      O9     1 C16
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 O6
CONECT      H7     1 N4
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C7
xxCONECT      H12    1 O1
xxCONECT      H13    1 O3
CONECT      H14    1 O5
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 N5
END   
HET    8DP             50
HETNAM     8DP 8-demethyl-8-aminoriboflavin-5'-phosphate
FORMUL      8DP    C16 H19 N5 O9 P1 1+

RESIDUE   8DQ     41
CONECT      O      1 C
CONECT      C      3 O    C8   C1
CONECT      C8     3 C    C7   C3
CONECT      C7     3 C8   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C3     3 C8   C4   O1
CONECT      C4     3 C5   C3   C9
CONECT      C9     3 C4   C14  C10
CONECT      C14    3 C9   C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      O1     2 C3   C2
CONECT      C2     3 O1   C1   N
CONECT      C1     3 C    C2   H9
CONECT      N      3 C2   C18  C15
CONECT      C18    4 N    C17  H10  H11
CONECT      C17    4 C18  N1   H12  H13
CONECT      N1     3 C17  C16  H14
CONECT      C16    4 N1   C15  H16  H17
CONECT      C15    4 N    C16  H18  H19
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N1
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
END   
HET    8DQ             41
HETNAM     8DQ 8-phenyl-2-piperazin-1-yl-chromen-4-one
FORMUL      8DQ    C19 H18 N2 O2

RESIDUE   8DR     51
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAY  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      OAD    1 CAY
CONECT      OAE    1 SBF
CONECT      OAF    1 SBF
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAK  SAV  HAI
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAI  CAZ  HAK
CONECT      CAL    3 CAH  CBC  HAL
CONECT      NAP    2 SAU  CBC
CONECT      NAQ    2 SAU  CBD
CONECT      NAT    3 CAZ  SBF HNAT
CONECT      SAU    2 NAP  NAQ
CONECT      SAV    2 CAI  CBB
CONECT      CAY    3 N    OAD  CBB
CONECT      CAZ    3 CAK  NAT  CBB
CONECT      CBA    3 CAJ  CBD  SBF
CONECT      CBB    3 SAV  CAY  CAZ
CONECT      CBC    3 CAL  NAP  CBD
CONECT      CBD    3 NAQ  CBA  CBC
CONECT      SBF    4 OAE  OAF  NAT  CBA
CONECT      NH1    3 CZ  HNH1 HNHA
CONECT      NH2    2 CZ  HNH2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAT    1 NAT
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT     HOXT    1 OXT
END   
HET    8DR             51
HETSYN     8DR (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thi
HETSYN   2 8DR ophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic a
HETSYN   3 8DR cid
HETNAM     8DR (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thio
HETNAM   2 8DR phene-2-carboxamido)-5-guanidinopentanoic acid
FORMUL      8DR    C17 H19 N7 O5 S3

RESIDUE   8DS     34
CONECT      C2     3 O1   N3   C13
CONECT      C4     4 C5   N3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C11    3 C6   C10  H7
CONECT      C15    3 C16  S14  C22
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C13  H8
CONECT      C18    3 C16 CL19  C20
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H9
CONECT      C9     3 C8   C10 CL12
CONECT      C10    3 C11  C9   H10
CONECT     CL12    1 C9
CONECT      C13    3 C2   C17  S14
CONECT      S14    2 C15  C13
CONECT     CL19    1 C18
CONECT      C20    3 C18  N21  H11
CONECT      N21    2 C20  C22
CONECT      C22    3 C15  N21  H12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C17
CONECT      H9     1 N3
CONECT      H10    1 C10
CONECT      H11    1 C20
CONECT      H12    1 C22
END   
HET    8DS             34
HETNAM     8DS 4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyr
HETNAM   2 8DS idine-2-carboxamide
FORMUL      8DS    C16 H12 Cl2 N2 O S

RESIDUE   8DT     47
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H10
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H11
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H12
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     3 C5   C1   H13
CONECT      C1     3 C7   C3   H14
CONECT      C3     4 C1   N9   H15  H16
CONECT      N9     3 C3   C32  H17
CONECT      C32    3 N9   O34  C33
CONECT      O34    1 C32
CONECT      C33    4 C32  H18  H19  H20
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 C6
CONECT      H12    1 N3
CONECT      H13    1 C7
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 N9
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      OP3    2 P    H1
xxCONECT      H1     1 OP3
END   
HET    8DT             47
HETNAM     8DT  5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
FORMUL      8DT    C14 H20 N3 O9 P1

RESIDUE   8DU     45
CONECT      C01    3 C02  C06  O08
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  O07
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  CL1
CONECT      C10    3 C04  N11  C14
CONECT      O12    2 C13  N11
CONECT      C13    3 O12  C14  N23
CONECT      O07    2 C03  H3
CONECT      O08    2 C01  H4
CONECT      CL1    1 C06
CONECT      N11    2 C10  O12
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C15  C19  H8
CONECT      O21    2 C18  C22
CONECT      C22    4 O21  H9   H10  H11
CONECT      N23    3 C13  C24  H12
CONECT      C24    3 N23  C25  O28
CONECT      C25    4 C24  C26  C27  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C25  C26  H16  H17
CONECT      O28    1 C24
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 O07
CONECT      H4     1 O08
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 N23
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
END   
HET    8DU             45
HETNAM     8DU N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxy
HETNAM   2 8DU phenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
FORMUL      8DU    C20 H17 Cl1 N2 O5

RESIDUE   8DV     57
CONECT      C1     4 C2   N    C    H1
CONECT      C2     4 C1   O    H2   H3
CONECT      C3     4 C4   O    H4   H5
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C16  N3
CONECT      C14    3 C15  N3   H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C13  C15  C9
CONECT      C17    4 C18  C19  S    C7
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 C17  C18  H12  H13
CONECT      C20    4 C21  C22  S    H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C20  C21  H17  H18
CONECT      S      4 O1   O2   C17  C20
CONECT      C7     3 C17  C6   N1
CONECT      C6     3 C7   C5   H19
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   N2
CONECT      C9     3 C16  C8   C10
CONECT      N3     3 C13  C14  H20
CONECT      C10    3 C11  C9   H21
CONECT      N2     2 C8   C5
CONECT      C5     3 C6   N2   N
CONECT      N      3 C1   C5   C4
CONECT      C      4 C1   H22  H23  H24
CONECT      C4     4 C3   N    H25  H26
CONECT      O      2 C2   C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C6
CONECT      H20    1 N3
CONECT      H21    1 C10
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C4
CONECT      H26    1 C4
END   
HET    8DV             57
HETSYN     8DV 4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-met
HETSYN   2 8DV hylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole
HETNAM     8DV (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-ind
HETNAM   2 8DV ol-4-yl)pyrimidin-4-yl)-3-methylmorpholine
FORMUL      8DV    C23 H26 N4 O3 S1

RESIDUE   8DW     52
CONECT      CBB    4 OBA  H1   H2   H3
CONECT      OBA    2 CBB  CAZ
CONECT      CAZ    3 OBA  CAY  CAU
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CAY  CAW  H5
CONECT      CAW    3 CAX  OBC  CAV
CONECT      OBC    2 CAW  SBD
CONECT      SBD    4 OBC  OBG  OBF  FBE
CONECT      OBG    1 SBD
CONECT      OBF    1 SBD
CONECT      FBE    1 SBD
CONECT      CAV    3 CAW  CAU  H6
CONECT      CAU    3 CAZ  CAV  CAT
CONECT      CAT    3 CAU  CAP  CAS
CONECT      CAP    3 CAT  CAQ  CAO
CONECT      CAQ    3 CAP  CAL  H7
CONECT      CAS    3 CAT  NAR  H8
CONECT      NAR    3 CAS  CAO  H9
CONECT      CAO    3 CAP  NAR  NAN
CONECT      NAN    2 CAO  CAM
CONECT      CAM    3 NAN  CAL  H10
CONECT      CAL    3 CAQ  CAM  CAE
CONECT      CAE    3 CAL  CAF  CAD
CONECT      CAF    3 CAE  CAA  H11
CONECT      CAD    3 CAE  NAC  H12
CONECT      NAC    2 CAD  CAB
CONECT      CAB    3 NAC  CAA  H13
CONECT      CAA    3 CAF  CAB  CAG
CONECT      CAG    3 CAA  OAK  NAH
CONECT      OAK    1 CAG
CONECT      NAH    3 CAG  CAJ  CAI
CONECT      CAJ    4 NAH  H14  H15  H16
CONECT      CAI    4 NAH  H17  H18  H19
CONECT      H1     1 CBB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CAY
CONECT      H5     1 CAX
CONECT      H6     1 CAV
CONECT      H7     1 CAQ
CONECT      H8     1 CAS
CONECT      H9     1 NAR
CONECT      H10    1 CAM
CONECT      H11    1 CAF
CONECT      H12    1 CAD
CONECT      H13    1 CAB
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAI
END   
HET    8DW             52
HETNAM     8DW 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfon
HETNAM   2 8DW yloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      8DW    C22 H19 F1 N4 O5 S1

RESIDUE   8DX     36
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CAS  HB   HBA
CONECT      CAS    4 CB   CAJ  CAN  OAL
CONECT      CAJ    4 CAS  CAQ  HAJ HAJA
CONECT      CAN    3 CAS  OAC  OAE
CONECT      OAC    2 CAN HOAC
CONECT      OAE    1 CAN
CONECT      OAL    2 CAS  CAR
CONECT      CAR    4 OAL  CAQ  CAH  HAR
CONECT      CAQ    4 CAJ  CAR  OAK  HAQ
CONECT      CAH    4 CAR  CAP  HAH HAHA
CONECT      CAP    4 CAH  OAF  CAG  HAP
CONECT      OAF    2 CAP HOAF
CONECT      CAG    4 CAP  OAK  HAG HAGA
CONECT      OAK    2 CAQ  CAG
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAP    1 CAP
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    8DX             36
HETNAM     8DX (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]
HETNAM   2 8DX -6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca
HETNAM   3 8DX rboxylic acid
FORMUL      8DX    C11 H17 N1 O7

RESIDUE   8DY     56
CONECT      C1     4 C2   C    S    H1
CONECT      C2     4 C1   N    H2   H3
CONECT      C3     4 N    H4   H5   H6
CONECT      O1     1 S
CONECT      O2     1 C15
CONECT      C11    3 C12  C8   N3
CONECT      C12    3 C11  N1   H7
CONECT      C13    3 C14  N1   N2
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 O2   C14  N4
CONECT      C16    3 C17  C21  N4
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      N      3 C2   C3   C4
CONECT      C      4 C1   H14  H15  H16
CONECT      O      1 S
CONECT      C10    3 C5   C9   H17
CONECT      C4     4 N    H18  H19  H20
CONECT      C5     3 C10  C6   S
CONECT      C6     3 C5   C7   H21
CONECT      C7     3 C6   C8   H22
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C10  C8   H23
CONECT      N1     2 C12  C13
CONECT      N2     3 C13  H24  H25
CONECT      N3     2 C11  C14
CONECT      N4     3 C15  C16  H26
CONECT      S      4 C1   O1   O    C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C12
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C10
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C6
CONECT      H22    1 C7
CONECT      H23    1 C9
CONECT      H24    1 N2
CONECT      H25    1 N2
CONECT      H26    1 N4
END   
HET    8DY             56
HETNAM     8DY 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfon
HETNAM   2 8DY yl}phenyl)-N-phenylpyrazine-2-carboxamide
FORMUL      8DY    C22 H25 N5 O3 S1

RESIDUE   8DZ     87
CONECT      C01    4 O02 H013 H012 H011
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C13
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  O11
CONECT      C08    3 C03  C07  O09
CONECT      O09    2 C08  C10
CONECT      C10    4 O09 H103 H102 H101
CONECT      O11    2 C07  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C05  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  C16
CONECT      C16    4 O15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  N19 H182 H181
CONECT      N19    3 C18  C20  C25
CONECT      C20    4 N19  C21 H202 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 N19  C24 H251 H252
CONECT      C26    4 N23  C27 H261 H262
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    3 O29  O31  C32
CONECT      O31    1 C30
CONECT      C32    3 C30  C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  O42
CONECT      C35    3 C34  C36  O40
CONECT      C36    3 C35  C37  O38
CONECT      C37    3 C32  C36 H371
CONECT      O38    2 C36  C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      O40    2 C35  C41
CONECT      C41    4 O40 H411 H413 H412
CONECT      O42    2 C34  C43
CONECT      C43    4 O42 H432 H431 H433
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H331    1 C33
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H413    1 C41
CONECT     H412    1 C41
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H433    1 C43
END   
HET    8DZ             87
HETNAM     8DZ (1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-
HETNAM   2 8DZ trimethoxybenzoate)
FORMUL      8DZ    C31 H44 N2 O10

RESIDUE   8E1     37
CONECT      C1     3 C2   C    H1
CONECT      N1     2 C12  C14
CONECT      O1     1 S1
CONECT      S1     4 O1   C2   O2   N3
CONECT      C2     3 C1   S1   C3
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    N
CONECT      C6     3 C7   N    H4
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 N1   C11  C13
CONECT      C13    3 C8   C12  S
CONECT      C14    3 N1   S    H7
CONECT      C15    3 C7   O    N2
CONECT      N3     3 S1   H8   H9
CONECT      C      3 C1   C5   H10
CONECT      N      3 C5   C6   H11
CONECT      O      1 C15
CONECT      N2     3 C9   C15  H12
CONECT      S      2 C13  C14
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C
CONECT      H11    1 N
CONECT      H12    1 N2
END   
HET    8E1             37
HETNAM     8E1 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol
HETNAM   2 8E1 -8-ylidene)methyl]amino}benzene-1-sulfonamide
FORMUL      8E1    C16 H12 N4 O3 S2

RESIDUE   8E2    109
CONECT      C29    3 C30  C28  H1
CONECT      C30    3 C29  C31  H2
CONECT      C31    3 C30  C32  O7
CONECT      C32    3 C31  C33  H3
CONECT      C34    4 C35  O7   H4   H5
CONECT      C35    3 C34  N1   O8
CONECT      C36    3 C21  C37  H6
CONECT      C15    3 C16  N2   N5
CONECT      C20    3 C21  N7   N8
CONECT      C22    4 C23  N5   H7   H8
CONECT      C23    4 C22  N9   H9   H10
CONECT      C19    3 C16  N6   H11
CONECT      C18    3 N2   N3   N4
CONECT      C17    3 C16  N3   N7
CONECT      C25    4 C24  N10  H12  H13
CONECT      C1     4 C2   O1   H14  H15
CONECT      C16    3 C15  C19  C17
CONECT      C2     4 C1   O2   H16  H17
CONECT      C21    3 C36  C20  O9
CONECT      C24    4 C25  N9   H18  H19
CONECT      C26    4 C27  N10  H20  H21
CONECT      C27    4 C26  N9   H22  H23
CONECT      C28    3 C29  C33  N10
CONECT      C3     4 C4   O2   H24  H25
CONECT      C33    3 C32  C28  H26
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  O9   H28
CONECT      C4     4 C3   O3   H29  H30
CONECT      C5     4 C6   O3   H31  H32
CONECT      C6     4 C5   O4   H33  H34
CONECT      C7     4 C8   O4   H35  H36
CONECT      C8     4 C7   N1   H37  H38
CONECT      C9     4 O1   H39  H40  C10
CONECT      N1     3 C35  C8   H42
CONECT      N10    3 C25  C26  C28
CONECT      N2     2 C15  C18
CONECT      N3     3 C18  C17  N8
CONECT      N4     3 C18  H43  H44
CONECT      N5     3 C15  C22  N6
CONECT      N6     2 C19  N5
CONECT      N7     2 C20  C17
CONECT      N8     2 C20  N3
CONECT      N9     3 C23  C24  C27
CONECT      O1     2 C1   C9
CONECT      O2     2 C2   C3
CONECT      O3     2 C4   C5
CONECT      O4     2 C6   C7
CONECT      O7     2 C31  C34
CONECT      O8     1 C35
CONECT      O9     2 C21  C38
CONECT      H1     1 C29
CONECT      H2     1 C30
CONECT      H3     1 C32
CONECT      H4     1 C34
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C33
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H42    1 N1
CONECT      H43    1 N4
CONECT      H44    1 N4
CONECT      C10    3 C9   O5   O6
CONECT      O5     1 C10
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C13  C14  C12
CONECT      C13    4 C11  H41  H45  H46
CONECT      C14    4 C11  H47  H48  H49
CONECT      C12    4 C11  H50  H51  H52
CONECT      H5     1 C34
CONECT      H6     1 C36
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C19
CONECT      H41    1 C13
CONECT      H45    1 C13
CONECT      H46    1 C13
CONECT      H47    1 C14
CONECT      H48    1 C14
CONECT      H49    1 C14
CONECT      H50    1 C12
CONECT      H51    1 C12
CONECT      H52    1 C12
END   
HET    8E2            109
HETSYN     8E2 ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(fu
HETSYN   2 8E2 ran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]do
HETSYN   3 8E2 deca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]p
HETSYN   4 8E2 henoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethano
HETSYN   5 8E2 ate
HETNAM     8E2 Preladenant conjugate PSB-2113
FORMUL      8E2    C38 H52 N10 O9

RESIDUE   8E3     35
CONECT      C02    3 C04  N01  O03
CONECT      C04    3 C02  C05  C22
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 C05  C08  F07
CONECT      C08    3 C06  C09  H2
CONECT      C09    3 C08  C22  N10
CONECT      C11    3 C12  N10  N21
CONECT      C12    3 C11  C13  O16
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C17  O16
CONECT      C17    4 C15  N18  H4   H5
CONECT      C19    4 C20  N18  H6   H7
CONECT      C20    4 C14  C19  H8   H9
CONECT      C22    3 C04  C09  N21
CONECT      F07    1 C06
CONECT      N01    3 C02  H10  H11
CONECT      N10    3 C09  C11  H12
CONECT      N18    3 C17  C19  H13
CONECT      N21    2 C11  C22
CONECT      O03    1 C02
CONECT      O16    2 C12  C15
CONECT      H1     1 C05
CONECT      H2     1 C08
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N10
CONECT      H13    1 N18
END   
HET    8E3             35
HETNAM     8E3 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-y
HETNAM   2 8E3 l)-1~{H}-benzimidazole-4-carboxamide
FORMUL      8E3    C15 H13 F1 N4 O2

RESIDUE   8E4     47
CONECT      C9     4 C8   C10  H1   H2
CONECT      C7     4 C11  C8   C6   H3
CONECT      C5     3 O1   C4   C13
CONECT      C1     4 C2   C    H4   H5
CONECT      C15    3 C14  C3   H6
CONECT      O2     2 C12  H7
CONECT      C12    4 O2   C11  H8   H9
CONECT      C11    4 C7   C12  H10  H11
CONECT      C8     4 C9   C7   H12  H13
CONECT      C10    4 C9   H14  H15  H16
CONECT      C6     4 C7   O1   H17  H18
CONECT      O1     2 C5   C6
CONECT      C4     3 C5   C3   H19
CONECT      C13    3 C5   C14  H20
CONECT      C14    3 C15  C13  H21
CONECT      C3     3 C15  C4   C2
CONECT      C2     4 C1   C3   O    H22
CONECT      O      2 C2   H23
CONECT      C      4 C1   N    H24  H25
CONECT      N      3 C    H26  H27
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C15
CONECT      H7     1 O2
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C4
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C2
CONECT      H23    1 O
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 N
CONECT      H27    1 N
END   
HET    8E4             47
HETNAM     8E4 (3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl
HETNAM   2 8E4 )hexan-1-ol
FORMUL      8E4    C16 H27 N1 O3

RESIDUE   8E6     35
CONECT      C02    3 C04  N01  O03
CONECT      C04    3 C02  C05  C22
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 C05  C08  F07
CONECT      C08    3 C06  C09  H2
CONECT      C09    3 C08  C22  N10
CONECT      C11    3 C12  N10  N21
CONECT      C12    3 C11  C13  S16
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C17  S16
CONECT      C17    4 C15  C18  H4   H5
CONECT      C18    4 C17  N19  H6   H7
CONECT      C20    4 C14  N19  H8   H9
CONECT      C22    3 C04  C09  N21
CONECT      F07    1 C06
CONECT      N01    3 C02  H10  H11
CONECT      N10    3 C09  C11  H12
CONECT      N19    3 C18  C20  H13
CONECT      N21    2 C11  C22
CONECT      O03    1 C02
CONECT      S16    2 C12  C15
CONECT      H1     1 C05
CONECT      H2     1 C08
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N10
CONECT      H13    1 N19
END   
HET    8E6             35
HETNAM     8E6 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2
HETNAM   2 8E6 -yl)-1~{H}-benzimidazole-4-carboxamide
FORMUL      8E6    C15 H13 F1 N4 O1 S1

RESIDUE   8E7     41
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C12  H4   H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  C10  H8   H9
CONECT      C10    4 C11  C09  H10  H11
CONECT      S01    2 C02  H12
CONECT      C02    4 S01  C03  H13  H14
CONECT      C03    4 C02  N04  H15  H16
CONECT      N04    3 C03  C05  H17
CONECT      C05    4 N04  C06  H19  H20
CONECT      C06    4 C05  C07  H21  H22
CONECT      C07    4 C06  C08  H23  H24
CONECT      C08    4 C07  C09  H25  H26
CONECT      C09    4 C10  C08  H27  H28
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 S01
CONECT      H13    1 C02
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 C03
CONECT      H17    1 N04
CONECT      H19    1 C05
CONECT      H20    1 C05
CONECT      H21    1 C06
CONECT      H22    1 C06
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C08
CONECT      H26    1 C08
CONECT      H27    1 C09
CONECT      H28    1 C09
END   
HET    8E7             41
HETNAM     8E7 2-(decylamino)ethane-1-thiol
FORMUL      8E7    C12 H27 N1 S1

RESIDUE   8E8     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBF
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAB
CONECT      CAA    4 CAD  H2   H3   H4
CONECT      NAB    3 C6   H5   H6
CONECT      OAC    1 CAW
CONECT      CAD    4 CAA  CAW  H7   H8
CONECT      CAE    3 CAF  CAG  H9
CONECT      CAF    3 CAE  CAI  H10
CONECT      CAG    3 CAE  CAJ  H11
CONECT      CAI    3 CAF  CAY  H12
CONECT      CAJ    3 CAG  CAY  H13
CONECT      CAK    3 CAM  CAZ  H14
CONECT      CAL    3 CAN  CAZ  H15
CONECT      CAM    3 CAK  CBA  H16
CONECT      CAN    3 CAL  CBA  H17
CONECT      CAO    4 CAP  CAQ  H18  H19
CONECT      CAP    4 CAO  CBE  H20  H21
CONECT      CAQ    4 CAO  NBG  H22  H23
CONECT      CAR    4 CBE  NBG  H24  H25
CONECT      NAU    2 CBB  NBF
CONECT      OAV    2 CAY  CAZ
CONECT      CAW    3 OAC  CAD  NBG
CONECT      CAY    3 CAI  CAJ  OAV
CONECT      CAZ    3 CAK  CAL  OAV
CONECT      CBA    3 CAM  CAN  CBB
CONECT      CBB    3 C5   NAU  CBA
CONECT      CBE    4 CAP  CAR  NBF  H26
CONECT      NBF    3 C4   NAU  CBE
CONECT      NBG    3 CAQ  CAR  CAW
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 NAB
CONECT      H6     1 NAB
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CBE
END   
HET    8E8             59
HETSYN     8E8 Ibrutinib (bound form)
HETNAM     8E8 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-
HETNAM   2 8E8 d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
FORMUL      8E8    C25 H26 N6 O2

RESIDUE   8E9     45
CONECT      O16    1 C10
CONECT      C10    3 O16  C14  C11
CONECT      C14    3 C10  C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C13    3 C14  C8   C9
CONECT      C9     3 C13  O9   C12
CONECT      O9     1 C9
CONECT      C11    3 C10  C12  C4
CONECT      C12    3 C9   C11  C1
CONECT      C1     3 C12  N1   C2
CONECT      N1     3 C1  H11N H12N
CONECT      C4     3 C11  C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   S2
CONECT      S2     4 C2   OS2  OS1  OS3
CONECT      OS2    1 S2
CONECT      OS1    2 S2   HS1
CONECT      OS3    1 S2
CONECT      N4     3 C4   C1'  H4
CONECT      C1'    3 N4   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C7'  C2'
CONECT      C7'    4 C3' H7'1 H7'2 H7'3
CONECT      C2'    3 C1'  C3'  H2'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H4     1 N4
CONECT      HS1    1 OS1
CONECT      H6'    1 C6'
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    8E9             45
HETNAM     8E9 1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDRO
HETNAM   2 8E9 ANTHRACENE-2-SULFONATE
FORMUL      8E9    C21 H16 N2 O5 S1

RESIDUE   8EA     55
CONECT      C10    4 C08  C12  H1   H2
CONECT      C13    4 C15  C11  H3   H4
CONECT      C15    4 C13  H5   H6   H7
CONECT      C17    4 S03  C18  H8   H9
CONECT      C20    3 C22  C18  H10
CONECT      C21    3 C19  C23  H11
CONECT      C22    3 C20  C23  H12
CONECT      CL     1 C23
CONECT      S02    2 S03  C16
CONECT      S03    2 C17  S02
CONECT      N04    3 C12  C14  H13
CONECT      C05    4 C06  C07  H15  H16
CONECT      C06    4 C05  C08  H17  H18
CONECT      C07    4 C05  C09  H19  H20
CONECT      C08    4 C10  C06  H21  H22
CONECT      C09    4 C07  C11  H23  H24
CONECT      C11    4 C13  C09  H25  H26
CONECT      C12    4 C10  N04  H27  H28
CONECT      C14    4 N04  C16  H29  H30
CONECT      C16    4 S02  C14  H31  H32
CONECT      C18    3 C17  C20  C19
CONECT      C19    3 C21  C18  H33
CONECT      C23    3 C21  C22  CL
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 N04
CONECT      H15    1 C05
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 C06
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 C09
CONECT      H24    1 C09
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C19
END   
HET    8EA             55
HETNAM     8EA N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-
HETNAM   2 8EA amine
FORMUL      8EA    C19 H32 Cl1 N1 S2

RESIDUE   8EC     35
CONECT      C02    3 C04  N01  O03
CONECT      C04    3 C02  C05  C22
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 C05  C08  F07
CONECT      C08    3 C06  C09  H2
CONECT      C09    3 C08  C22  N10
CONECT      C11    3 C12  N10  N21
CONECT      C12    3 C11  C13  S20
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    4 C15  N17  H6   H7
CONECT      C18    4 C19  N17  H8   H9
CONECT      C19    3 C14  C18  S20
CONECT      C22    3 C04  C09  N21
CONECT      F07    1 C06
CONECT      N01    3 C02  H10  H11
CONECT      N10    3 C09  C11  H12
CONECT      N17    3 C16  C18  H13
CONECT      N21    2 C11  C22
CONECT      O03    1 C02
CONECT      S20    2 C12  C19
CONECT      H1     1 C05
CONECT      H2     1 C08
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 N10
CONECT      H13    1 N17
END   
HET    8EC             35
HETNAM     8EC 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2
HETNAM   2 8EC -yl)-1~{H}-benzimidazole-4-carboxamide
FORMUL      8EC    C15 H13 F1 N4 O1 S1

RESIDUE   8EF     46
CONECT      C4'    3 C5'  N3'  N4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C5'  N1'  H1
CONECT      N1'    2 C6'  C2'
CONECT      N3'    2 C4'  C2'
CONECT      O2B    2 PB   H2
CONECT      PB     4 O2B  O1B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O3B    2 PB   H3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O7
CONECT      O2A    2 PA   H4
CONECT      O1A    1 PA
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H5   H6
CONECT      C6     4 C7   C5   H7   H8
CONECT      C5     4 C6   C4   S1   H9
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    3 C4   H10  H11
CONECT      S1     2 C5   C2
CONECT      C2     4 S1   N3   H12  H13
CONECT      N3     3 C4   C2   C7'
CONECT      C7'    4 C5'  N3   H14  H15
CONECT      C2'    3 N1'  N3'  CM2
CONECT      CM2    4 C2'  H16  H17  H18
CONECT      N4'    3 C4'  H19  H20
CONECT      H1     1 C6'
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O3B
xxCONECT      H4     1 O2A
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 CM4
CONECT      H11    1 CM4
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C7'
CONECT      H15    1 C7'
CONECT      H16    1 CM2
CONECT      H17    1 CM2
CONECT      H18    1 CM2
CONECT      H19    1 N4'
CONECT      H20    1 N4'
END   
HET    8EF             46
HETNAM     8EF 2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-
HETNAM   2 8EF methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrog
HETNAM   3 8EF en phosphate
FORMUL      8EF    C12 H20 N4 O7 P2 S1

RESIDUE   8EH     64
CONECT      C10    3 C03  C07  N11
CONECT      C12    3 N11  N13  N28
CONECT      C17    4 C18  C19  S14  H1
CONECT      C18    4 C17  H2   H3   H4
CONECT      C19    4 C17  C21  O20  H5
CONECT      C21    3 C19  N22  N27
CONECT      C23    3 C24  N22  H6
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24  H7   H8   H9
CONECT      C26    3 C24  N27  H10
CONECT      C30    3 C31  N11  N29
CONECT      C31    3 C30  C32  N37
CONECT      C32    3 C31  C33  H11
CONECT      C01    4 O02  H12  H13  H14
CONECT      C03    3 C10  C04  O02
CONECT      C04    3 C03  C05  H15
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  H17
CONECT      C07    3 C10  C06  O08
CONECT      C09    4 O08  H18  H19  H20
CONECT      C33    3 C32  C34  H21
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C34  C36  N37
CONECT      C36    4 C35  H23  H24  H25
CONECT      N11    3 C10  C12  C30
CONECT      N13    3 C12  S14  H26
CONECT      N22    2 C21  C23
CONECT      N27    2 C21  C26
CONECT      N28    2 C12  N29
CONECT      N29    2 C30  N28
CONECT      N37    2 C31  C35
CONECT      O02    2 C01  C03
CONECT      O08    2 C07  C09
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      O20    2 C19  H27
CONECT      S14    4 C17  N13  O15  O16
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C32
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 N13
CONECT      H27    1 O20
END   
HET    8EH             64
HETNAM     8EH (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2
HETNAM   2 8EH -yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-o
HETNAM   3 8EH xidanyl-propane-2-sulfonamide
FORMUL      8EH    C24 H27 N7 O5 S

RESIDUE   8EI     51
CONECT      O1     1 C4
CONECT      C4     3 O1   O    N2
CONECT      O      2 C4   C3
CONECT      C3     4 O    C2   H1   H2
CONECT      C2     3 C3   N5   N1
CONECT      N5     2 C2   N
CONECT      N      3 N5   C    C1
CONECT      C      4 N    H3   H4   H5
CONECT      C1     3 N    N1   H6
CONECT      N1     2 C2   C1
CONECT      N2     3 C4   C5   H7
CONECT      C5     4 N2   C6   C9   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C9     3 C5   C8   C10
CONECT      C8     3 C7   C9   C12
CONECT      C10    3 C9   N3   H13
CONECT      N3     3 C10  C11  C12
CONECT      C11    4 N3   H14  H15  H16
CONECT      C12    3 C8   N3   C13
CONECT      C13    3 C12  O2   N4
CONECT      O2     1 C13
CONECT      N4     3 C13  C14  H17
CONECT      C14    3 N4   C19  C15
CONECT      C19    3 C14  C18  H18
CONECT      C18    3 C19  CL   C17
CONECT      CL     1 C18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  C17  H20
CONECT      C17    3 C18  C16  F
CONECT      F      1 C17
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C1
CONECT      H7     1 N2
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 N4
CONECT      H18    1 C19
CONECT      H19    1 C15
CONECT      H20    1 C16
END   
HET    8EI             51
HETNAM     8EI (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chlo
HETNAM   2 8EI ro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydr
HETNAM   3 8EI ocyclopenta[c]pyrrol-4-yl}carbamate
FORMUL      8EI    C20 H20 Cl1 F1 N6 O3

RESIDUE   8EJ     18
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H2
CONECT      C7     3 C5   N2   O1
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     3 N1   C1   C3
CONECT      C3     3 C4   C2   H6
CONECT      N2     3 C7   H7   H8
CONECT      O1     1 C7
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 N2
CONECT      H8     1 N2
END   
HET    8EJ             18
HETNAM     8EJ 6-methylpyridine-3-carboxamide
FORMUL      8EJ    C7 H8 N2 O1

RESIDUE   8EK     39
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  C26
CONECT      C14    3 C13  C09  H4
CONECT      C15    3 O17  C26  O16
CONECT      O17    1 C15
CONECT      C18    2 C01  N19
CONECT      C01    3 C18  C02  C06
CONECT      C02    3 C01  N03  O20
CONECT      C04    3 N03  N05  S07
CONECT      C06    3 C01  C21  N05
CONECT      C08    4 C09  S07  H5   H6
CONECT      C09    3 C10  C14  C08
CONECT      C21    3 C06  C22  S25
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  S25  H9
CONECT      C26    4 C13  C15  H10  H11
CONECT      N03    3 C02  C04  H12
CONECT      N05    2 C04  C06
CONECT      N19    1 C18
CONECT      O16    2 C15  H13
CONECT      O20    1 C02
CONECT      S07    2 C04  C08
CONECT      S25    2 C21  C24
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 N03
CONECT      H13    1 O16
END   
HET    8EK             39
HETNAM     8EK 2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrim
HETNAM   2 8EK idin-2-yl)sulfanylmethyl]phenyl]ethanoic acid
FORMUL      8EK    C18 H13 N3 O3 S2

RESIDUE   8EL     46
CONECT      C4'    3 C5'  N3'  N4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C5'  N1'  H1
CONECT      N1'    2 C6'  C2'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N1'  N3'  CM2
CONECT      CM4    4 C4   H2   H3   H4
CONECT      CM2    4 C2'  H5   H6   H7
CONECT      C7     4 C6   O7   H8   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C2     4 N3   S1   H12  H13
CONECT      C7'    4 C5'  N3   H14  H15
CONECT      C4     3 CM4  C5   N3
CONECT      C5     3 C6   C4   S1
CONECT      N4'    3 C4'  H16  H17
CONECT      N3     3 C2   C7'  C4
CONECT      O1B    1 PB
CONECT      O1A    1 PA
CONECT      O2B    2 PB   H18
CONECT      O3B    2 PB   H19
CONECT      O2A    2 PA   H20
CONECT      O7     2 C7   PA
CONECT      O3A    2 PB   PA
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      PA     4 O1A  O2A  O7   O3A
CONECT      S1     2 C2   C5
CONECT      H1     1 C6'
CONECT      H2     1 CM4
CONECT      H3     1 CM4
CONECT      H4     1 CM4
CONECT      H5     1 CM2
CONECT      H6     1 CM2
CONECT      H7     1 CM2
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C7'
CONECT      H15    1 C7'
CONECT      H16    1 N4'
CONECT      H17    1 N4'
xxCONECT      H18    1 O2B
xxCONECT      H19    1 O3B
xxCONECT      H20    1 O2A
END   
HET    8EL             46
HETNAM     8EL 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methy
HETNAM   2 8EL l-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphat
HETNAM   3 8EL e
FORMUL      8EL    C12 H20 N4 O7 P2 S1

RESIDUE   8EM     78
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 N4   N2   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   H4   H5   H6
CONECT      C6     3 N1   C    O
CONECT      C7     4 N1   C8   H7   H8
CONECT      C8     3 C7   C20  C9
CONECT      C10    3 C11  C9   H9
CONECT      C13    3 C15  C12  C14
CONECT      C15    3 C13  C16  H10
CONECT      C17    3 C18  C16  H11
CONECT      C20    3 C8   C19  H12
CONECT      C21    3 C22  C1   H13
CONECT      C22    3 C21  C23  H14
CONECT      C24    3 C23  C    H15
CONECT      C26    3 C25  C31  C27
CONECT      C28    3 C29  C27  H16
CONECT      O1     1 C25
CONECT      C25    3 C26  O1   N6
CONECT      C31    3 C26  C30  H17
CONECT      C30    3 C31  C29  H18
CONECT      C29    3 C28  C30  H19
CONECT      C27    3 C26  C28  H20
CONECT      N6     3 C25  C32  C23
CONECT      C32    4 N6   C33  H21  H22
CONECT      C33    3 C32  O2   C34
CONECT      O2     2 C33  C36
CONECT      C36    3 O2   C35  H23
CONECT      C35    3 C36  C34  H24
CONECT      C34    3 C33  C35  H25
CONECT      C23    3 C22  C24  N6
CONECT      C1     3 C21  C    N
CONECT      C      3 C6   C24  C1
CONECT      O      1 C6
CONECT      C2     3 N1   C3   N
CONECT      C3     4 C4   C2   H26  H27
CONECT      N      2 C1   C2
CONECT      C19    3 C20  C11  H28
CONECT      C11    3 C10  C19  C12
CONECT      C9     3 C8   C10  H29
CONECT      C12    3 C13  C11  C18
CONECT      C18    3 C17  C12  H30
CONECT      C16    3 C15  C17  H31
CONECT      C14    3 C13  N5   N2
CONECT      N5     2 C14  N4
CONECT      N4     2 N3   N5
CONECT      N2     2 N3   C14
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C28
CONECT      H17    1 C31
CONECT      H18    1 C30
CONECT      H19    1 C29
CONECT      H20    1 C27
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C36
CONECT      H24    1 C35
CONECT      H25    1 C34
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C19
CONECT      H29    1 C9
CONECT      H30    1 C18
CONECT      H31    1 C16
END   
HET    8EM             78
HETNAM     8EM N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tet
HETNAM   2 8EM razol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquin
HETNAM   3 8EM azolin-6-yl)benzamide
FORMUL      8EM    C37 H31 N7 O3

RESIDUE   8EN     52
CONECT      C1     3 C2   C16  C6
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C4   H1
CONECT      C11    3 C12  C9   H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  C30
CONECT      C15    3 C14  C9   H5
CONECT      C16    4 C1   H6   H7   H8
CONECT      C17    3 C2   C18  C22
CONECT      C18    3 C17  N19  H9
CONECT      C20    3 C21  N19  N25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C17  C21  H11
CONECT      C23    3 C24  N19  H12
CONECT      C24    3 C23  N25  N26
CONECT      C27    3 C28  N26  O29
CONECT      C28    4 C27  H13  H14  H15
CONECT      C30    4 C14  F31  F32  F33
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C1   C5   H17
CONECT      N7     3 C4   C8   H18
CONECT      C8     3 N7   C9   O10
CONECT      C9     3 C11  C15  C8
CONECT      O10    1 C8
CONECT      N19    3 C18  C20  C23
CONECT      N25    2 C20  C24
CONECT      N26    3 C24  C27  H19
CONECT      O29    1 C27
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 N7
CONECT      H19    1 N26
END   
HET    8EN             52
HETNAM     8EN ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methy
HETNAM   2 8EN l-phenyl]-3-(trifluoromethyl)benzamide
FORMUL      8EN    C24 H19 F3 N4 O2

RESIDUE   8EO     47
CONECT      C4'    3 C5'  N3'  N4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C5'  N1'  H1
CONECT      N1'    2 C6'  C2'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N1'  N3'  CM2
CONECT      CM4    4 C4   H2   H3   H4
CONECT      CM2    4 C2'  H5   H6   H7
CONECT      C7     4 C6   O8   H8   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C2     4 N3   S1   H12  H13
CONECT      C7'    4 C5'  N3   H14  H15
CONECT      C4     3 CM4  C5   N3
CONECT      C5     4 C6   C4   S1   H17
CONECT      N4'    3 C4'  H18  H19
CONECT      N3     3 C2   C7'  C4
CONECT      OB1    1 PB
CONECT      OA2    2 PA   H21
CONECT      OB3    2 PB   H22
CONECT      OB2    2 PB   H23
CONECT      OA1    1 PA
CONECT      O8     2 C7   PA
CONECT      OA3    2 PB   PA
CONECT      PB     4 OB1  OB3  OB2  OA3
CONECT      PA     4 OA2  OA1  O8   OA3
CONECT      S1     2 C2   C5
CONECT      H1     1 C6'
CONECT      H2     1 CM4
CONECT      H3     1 CM4
CONECT      H4     1 CM4
CONECT      H5     1 CM2
CONECT      H6     1 CM2
CONECT      H7     1 CM2
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C7'
CONECT      H15    1 C7'
CONECT      H17    1 C5
CONECT      H18    1 N4'
CONECT      H19    1 N4'
xxCONECT      H21    1 OA2
xxCONECT      H22    1 OB3
xxCONECT      H23    1 OB2
END   
HET    8EO             47
HETNAM     8EO 2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-
HETNAM   2 8EO methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phospho
HETNAM   3 8EO no hydrogen phosphate
FORMUL      8EO    C12 H21 N4 O7 P2 S1 1+

RESIDUE   8EP     37
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  OAE  CAT
CONECT      OAE    1 CAN
CONECT      CAT    4 CAN  CB   OAL  CAJ
CONECT      CB     4 CAT  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      OAL    2 CAT  CAS
CONECT      CAS    4 OAL  CAQ  CAR  HAS
CONECT      CAQ    4 CAS  OAG  CAP  HAQ
CONECT      OAG    2 CAQ HOAG
CONECT      CAP    4 CAQ  OAF  CAH  HAP
CONECT      OAF    2 CAP HOAF
CONECT      CAH    4 CAP  OAK  HAH HAHA
CONECT      OAK    2 CAH  CAR
CONECT      CAR    4 CAS  OAK  CAJ  HAR
CONECT      CAJ    4 CAT  CAR  HAJ HAJA
CONECT     HOAC    1 OAC
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HOAG    1 OAG
CONECT      HAP    1 CAP
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    8EP             37
HETNAM     8EP (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-prop
HETNAM   2 8EP yl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyr
HETNAM   3 8EP an-2-carboxylic acid
FORMUL      8EP    C11 H17 N1 O8

RESIDUE   8EQ     31
CONECT      C4     3 C9   C3   O1
CONECT      C5     3 N    O2   O1
CONECT      C6     4 C7   N    H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     3 C7   O4   O3
CONECT      C10    3 C11  C9   H5
CONECT      CL     1 C11
CONECT      C11    3 C10  CL   C2
CONECT      C2     3 C11  O    C3
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H6   H7
CONECT      C      4 C1   H8   H9   H10
CONECT      C9     3 C4   C10  N
CONECT      C3     3 C4   C2   H11
CONECT      N      3 C5   C6   C9
CONECT      O2     1 C5
CONECT      O1     2 C4   C5
CONECT      O4     1 C8
CONECT      O3     2 C8   H12
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C3
CONECT      H12    1 O3
END   
HET    8EQ             31
HETNAM     8EQ 3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-
HETNAM   2 8EQ 3-yl)propanoic acid
FORMUL      8EQ    C12 H12 Cl1 N1 O5

RESIDUE   8ES     75
CONECT      N1     3 C5   C6   C2
CONECT      N3     3 N4   N2   H1
CONECT      C4     4 C3   H2   H3   H4
CONECT      C5     3 N1   C    O
CONECT      C6     4 N1   C7   H5   H6
CONECT      C7     3 C6   C8   C19
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C18  C9   C11
CONECT      C13    3 C12  N5   N2
CONECT      C15    3 C16  C14  H8
CONECT      C17    3 C11  C16  H9
CONECT      C20    3 C21  C1   H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  N6   C23
CONECT      C24    3 O1   C25  N6
CONECT      C26    3 C25  C27  H12
CONECT      C28    3 S    C27  H13
CONECT      O1     1 C24
CONECT      C25    3 C24  C26  S
CONECT      S      2 C28  C25
CONECT      C27    3 C26  C28  H14
CONECT      N6     3 C22  C24  C29
CONECT      C29    4 N6   C30  H15  H16
CONECT      C30    3 C29  C35  C31
CONECT      C35    3 C30  C34  H17
CONECT      C34    3 C35  C33  H18
CONECT      C33    3 C34  C32  H19
CONECT      C32    3 C33  C31  H20
CONECT      C31    3 C30  C32  H21
CONECT      C1     3 C20  C    N
CONECT      C23    3 C22  C    H22
CONECT      C      3 C5   C1   C23
CONECT      O      1 C5
CONECT      C2     3 N1   C3   N
CONECT      C3     4 C4   C2   H23  H24
CONECT      N      2 C1   C2
CONECT      C19    3 C7   C18  H25
CONECT      C18    3 C10  C19  H26
CONECT      C9     3 C8   C10  H27
CONECT      C11    3 C10  C17  C12
CONECT      C16    3 C15  C17  H28
CONECT      C14    3 C15  C12  H29
CONECT      C12    3 C13  C11  C14
CONECT      N5     2 C13  N4
CONECT      N4     2 N3   N5
CONECT      N2     2 N3   C13
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C35
CONECT      H18    1 C34
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C31
CONECT      H22    1 C23
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C9
CONECT      H28    1 C16
CONECT      H29    1 C14
END   
HET    8ES             75
HETNAM     8ES N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1
HETNAM   2 8ES '-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thi
HETNAM   3 8ES ophene-2-carboxamide
FORMUL      8ES    C36 H29 N7 O2 S1

RESIDUE   8ET     30
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N    H4
CONECT      N1     3 C7   C9   H6
CONECT      C7     3 N1   C8   C3
CONECT      C8     3 C7   C    H5
CONECT      N2     2 C13  C14
CONECT      C9     3 N1   C10  O
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 N2   C12  H9
CONECT      C14    3 N2   C10  H10
CONECT      O      1 C9
CONECT      C      3 C8   C1   H
CONECT      C3     3 C4   C7   C2
CONECT      N      2 C6   C2
CONECT      C2     3 C3   N    C1
CONECT      C1     3 C    C2   H1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H6     1 N1
CONECT      H5     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H      1 C
CONECT      H1     1 C1
END   
HET    8ET             30
HETNAM     8ET ~{N}-quinolin-5-ylpyridine-3-carboxamide
FORMUL      8ET    C15 H11 N3 O1

RESIDUE   8EU     28
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   C1   H2
CONECT      N1     3 C1   O1   O2
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      O3     1 P1
CONECT      C2     3 C3   C1   H4
CONECT      C7     4 C4   O5   H5   H6
CONECT      C8     4 C9   P1   H7   H8
CONECT      C1     3 C6   N1   C2
CONECT      C9     4 C8   H9   H10  H11
CONECT      O1     1 N1
CONECT      O4     2 P1   H12
CONECT      P1     4 O3   C8   O4   O5
CONECT      O5     2 C7   P1
CONECT      O2     1 N1
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
xxCONECT      H12    1 O4
END   
HET    8EU             28
HETNAM     8EU ethyl-[(4-nitrophenyl)methoxy]phosphinic acid
FORMUL      8EU    C9 H12 N1 O5 P1

RESIDUE   8EV     42
CONECT      C10    3 C09  C05  N01
CONECT      C22    3 C23  C21  H1
CONECT      C23    3 C22  C27  C24
CONECT      N28    1 C27
CONECT      C27    2 C23  N28
CONECT      C24    3 C23  C25  H2
CONECT      C25    3 C24  C29  C26
CONECT      C29    4 C25  N30  H3   H4
CONECT      N30    3 C29  C31  H5
CONECT      C31    4 N30  H7   H8   H9
CONECT      C21    3 C22  C26  O12
CONECT      C26    3 C25  C21  H10
CONECT      O12    2 C21  C11
CONECT      C11    4 O12  C08  H11  H12
CONECT      C08    3 C11  C09  C07
CONECT      C09    3 C10  C08  H13
CONECT      C07    3 C08  C06  H14
CONECT      C06    3 C07  C05  H15
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  C03  H16
CONECT      C03    3 C04  C02  H17
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02  H18  H19
CONECT      N01    2 C10  C02
CONECT      H1     1 C22
CONECT      H2     1 C24
CONECT      H3     1 C29
CONECT      H4     1 C29
CONECT      H5     1 N30
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C26
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C09
CONECT      H14    1 C07
CONECT      H15    1 C06
CONECT      H16    1 C04
CONECT      H17    1 C03
CONECT      H18    1 N02
CONECT      H19    1 N02
END   
HET    8EV             42
HETNAM     8EV 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methy
HETNAM   2 8EV l]benzonitrile
FORMUL      8EV    C19 H18 N4 O1

RESIDUE   8EW     18
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    3 C03  O05  O06
CONECT      O05    1 C04
CONECT      O06    2 C04  H7
CONECT      C07    3 C02  C08  H8
CONECT      C08    3 C07  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 O06
CONECT      H8     1 C07
CONECT      H10    1 O10
END   
HET    8EW             18
HETNAM     8EW 3-methylpent-2-enedioic acid
FORMUL      8EW    C6 H8 O4

RESIDUE   8EX     38
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S2
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S1
CONECT      O7     1 C7
CONECT      O1S    1 S1
CONECT      O2S    2 S1   H14
CONECT      O3S    1 S1
CONECT      S1     4 O6   O1S  O2S  O3S
CONECT      S2     4 O4   O5S  O6S  O4S
CONECT      O5S    1 S2
CONECT      O6S    1 S2
CONECT      O4S    2 S2   H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H14    1 O2S
CONECT      H15    1 O4S
END   
HET    8EX             38
HETSYN     8EX [(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulf
HETSYN   2 8EX ooxymethyl)oxan-3-yl] hydrogen sulfate; N-acetyl-4-sulf
HETSYN   3 8EX o-6-sulfo-beta-D-galactopyranose; 2-acetamido-2-deoxy-4
HETSYN   4 8EX ,6-di-O-sulfo-beta-D-galactose; 2-acetamido-2-deoxy-4,6
HETSYN   5 8EX -di-O-sulfo-D-galactose; 2-acetamido-2-deoxy-4,6-di-O-s
HETSYN   6 8EX ulfo-galactose
HETNAM     8EX 2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyrano
HETNAM   2 8EX se
FORMUL      8EX    C8 H15 N1 O12 S2

RESIDUE   8EY     45
CONECT      C23    3 C24  C22  C30
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C25  C21  H2
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C26  C22  O13
CONECT      C12    4 C08  O13  H4   H5
CONECT      C11    4 C04  H6   H7   H8
CONECT      C08    3 C12  C07  C09
CONECT      C07    3 C08  C06  H9
CONECT      C06    3 C07  C05  H10
CONECT      C09    3 C08  C10  H11
CONECT      C10    3 C09  N01  C05
CONECT      N01    2 C10  C02
CONECT      C05    3 C06  C10  C04
CONECT      C04    3 C11  C05  C03
CONECT      C03    3 C04  C02  H12
CONECT      C02    3 N01  C03  N02
CONECT      N02    3 C02  H13  H14
CONECT      N31    1 C30
CONECT      C30    2 C23  N31
CONECT      C27    4 C25  N28  H15  H16
CONECT      N28    3 C27  C29  H17
CONECT      C29    4 N28  H19  H20  H21
CONECT      O13    2 C21  C12
CONECT      H1     1 C24
CONECT      H2     1 C26
CONECT      H3     1 C22
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C07
CONECT      H10    1 C06
CONECT      H11    1 C09
CONECT      H12    1 C03
CONECT      H13    1 N02
CONECT      H14    1 N02
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 N28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
END   
HET    8EY             45
HETNAM     8EY 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylam
HETNAM   2 8EY ino)methyl]benzonitrile
FORMUL      8EY    C20 H20 N4 O1

RESIDUE   8EZ     24
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    4 C01  C03  C07 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C02  C06  C08 H071
CONECT      C08    3 C07  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08  H1
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT      H1     1 O10
END   
HET    8EZ             24
HETNAM     8EZ (1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid
FORMUL      8EZ    C8 H14 O2

RESIDUE   8F0     53
CONECT      C13    4 C08  H1   H2   H3
CONECT      C17    4 C14  C18  H4   H5
CONECT      C20    4 C16  H6   H7   H8
CONECT      C21    3 C22  C19  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C23  C25  H11
CONECT      C26    4 C23  H12  H13  H14
CONECT      C01    3 C02  C06  H15
CONECT      C02    3 C01  C03  N15
CONECT      C03    3 C02  C04  H16
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H17
CONECT      C08    4 C13  C09  N07  H18
CONECT      C09    3 C08  N10  O12
CONECT      C11    4 N10  H19  H20  H21
CONECT      C14    4 C17  C18  N07  H22
CONECT      C16    4 C20  C19  N15  H23
CONECT      C18    4 C17  C14  H24  H25
CONECT      C19    3 C21  C16  C25
CONECT      C23    3 C22  C24  C26
CONECT      C25    3 C24  C19  H26
CONECT      N07    3 C04  C08  C14
CONECT      N10    3 C05  C09  C11
CONECT      N15    3 C02  C16  H27
CONECT      O12    1 C09
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C06
CONECT      H18    1 C08
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C25
CONECT      H27    1 N15
END   
HET    8F0             53
HETNAM     8F0 (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-met
HETNAM   2 8F0 hylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
FORMUL      8F0    C22 H27 N3 O1

RESIDUE   8F1     48
CONECT      N28    1 C27
CONECT      C27    2 N28  C23
CONECT      C23    3 C27  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C31  C26
CONECT      C31    4 C25  C32  H2   H3
CONECT      C32    4 C31  N33  H4   H5
CONECT      N33    3 C32  C34  H6
CONECT      C34    4 N33  H8   H9   H10
CONECT      C22    3 C23  C21  H11
CONECT      C21    3 C22  C26  O13
CONECT      C26    3 C25  C21  H12
CONECT      O13    2 C21  C12
CONECT      C12    4 O13  C08  H13  H14
CONECT      C08    3 C12  C09  C07
CONECT      C09    3 C08  C10  H15
CONECT      C07    3 C08  C06  H16
CONECT      C06    3 C07  C05  H17
CONECT      C05    3 C06  C04  C10
CONECT      C04    3 C05  C11  C03
CONECT      C11    4 C04  H18  H19  H20
CONECT      C03    3 C04  C02  H21
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02  H22  H23
CONECT      N01    2 C02  C10
CONECT      C10    3 C09  C05  N01
CONECT      H1     1 C24
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 N33
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C34
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C09
CONECT      H16    1 C07
CONECT      H17    1 C06
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C03
CONECT      H22    1 N02
CONECT      H23    1 N02
END   
HET    8F1             48
HETNAM     8F1 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methyl
HETNAM   2 8F1 amino)ethyl]benzonitrile
FORMUL      8F1    C21 H22 N4 O1

RESIDUE   8F2     50
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  S1   C15
CONECT      S1     4 C10  O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   H3   H4
CONECT      C15    3 C10  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C16    3 C13  O3   N1
CONECT      O3     1 C16
CONECT      N1     3 C16  C8   C7
CONECT      C8     4 N1   C9   H7   H8
CONECT      C9     4 C8   C5   H9   H10
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   C3   H11
CONECT      C3     3 C4   O5   C2
CONECT      O5     2 C3   H12
CONECT      C2     3 C3   O4   C1
CONECT      O4     2 C2   H13
CONECT      C1     3 C2   C6   H14
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 N1   C6   C18  H15
CONECT      C18    3 C7   C17  C19
CONECT      C17    3 C18  C22  H16
CONECT      C22    3 C17  C21  H17
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C4
CONECT      H12    1 O5
CONECT      H13    1 O4
CONECT      H14    1 C1
CONECT      H15    1 C7
CONECT      H16    1 C17
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C19
END   
HET    8F2             50
HETNAM     8F2 (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinolin
HETNAM   2 8F2 e-1H-2-carbonyl)benzenesulfonamide
FORMUL      8F2    C22 H20 N2 O5 S1

RESIDUE   8F3     50
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  S1   C15
CONECT      S1     4 C10  O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   H3   H4
CONECT      C15    3 C10  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C16    3 C13  O3   N1
CONECT      O3     1 C16
CONECT      N1     3 C16  C8   C7
CONECT      C8     4 N1   C9   H7   H8
CONECT      C9     4 C8   C5   H9   H10
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   C3   H11
CONECT      C3     3 C4   O5   C2
CONECT      O5     2 C3   H12
CONECT      C2     3 C3   O4   C1
CONECT      O4     2 C2   H13
CONECT      C1     3 C2   C6   H14
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 N1   C6   C18  H15
CONECT      C18    3 C7   C17  C19
CONECT      C17    3 C18  C22  H16
CONECT      C22    3 C17  C21  H17
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C4
CONECT      H12    1 O5
CONECT      H13    1 O4
CONECT      H14    1 C1
CONECT      H15    1 C7
CONECT      H16    1 C17
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C19
END   
HET    8F3             50
HETNAM     8F3 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H
HETNAM   2 8F3 }-isoquinolin-2-yl]carbonyl]benzenesulfonamide
FORMUL      8F3    C22 H20 N2 O5 S1

RESIDUE   8F4     21
CONECT      O      1 C
CONECT      C      3 O    NZ   CA
CONECT      NZ     3 C    CE   H1
CONECT      CE     4 NZ   CD   H2   H3
CONECT      CD     4 CE   CG   H4   H5
CONECT      CG     4 CD   CB   H6   H7
CONECT      CB     4 CG   CA   H8   H9
CONECT      CA     4 C    CB   N    H10
CONECT      N      3 CA   H11  H12
CONECT      H1     1 NZ
CONECT      H2     1 CE
CONECT      H3     1 CE
CONECT      H4     1 CD
CONECT      H5     1 CD
CONECT      H6     1 CG
CONECT      H7     1 CG
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CA
CONECT      H11    1 N
CONECT      H12    1 N
END   
HET    8F4             21
HETNAM     8F4 (3~{S})-3-azanylazepan-2-one
FORMUL      8F4    C6 H12 N2 O1

RESIDUE   8F5    127
CONECT      O4     1 C15
CONECT      C15    3 O4   O5   C14
CONECT      O5     2 C15  H1
CONECT      C14    4 C15  C13  H2   H3
CONECT      C13    4 C14  C12  H4   H5
CONECT      C12    3 C13  C11  C16
CONECT      C11    3 C12  C19  N
CONECT      C19    4 C11  C20  C21  H7
CONECT      C20    4 C19  H8   H9   H10
CONECT      C21    3 C19  N1   C26
CONECT      N1     2 C21  C22
CONECT      C26    4 C21  C27  C28  C23
CONECT      C27    4 C26  H14  H15  H16
CONECT      C28    4 C26  C29  H17  H18
CONECT      C29    4 C28  C30  H19  H20
CONECT      C30    3 C29  O8   O9
CONECT      O8     2 C30  H21
CONECT      O9     1 C30
CONECT      C23    4 C26  C24  C22  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    3 C24  O6   O7
CONECT      O6     1 C25
CONECT      O7     2 C25  H25
CONECT      C22    4 N1   C23  C31  H26
CONECT      C31    4 C22  N2   C32  C38
CONECT      N2     3 C31  C33  H27
CONECT      C32    4 C31  H29  H30  H31
CONECT      C38    4 C31  C39  C40  C34
CONECT      C39    4 C38  H32  H33  H34
CONECT      C40    4 C38  C41  H35  H36
CONECT      C41    3 C40  O13  O12
CONECT      O13    1 C41
CONECT      O12    2 C41  H37
CONECT      C16    4 C12  C18  C17  C10
CONECT      C18    4 C16  H38  H39  H40
CONECT      C17    4 C16  H41  H42  H43
CONECT      C10    3 C16  N    C9
CONECT      N      2 C11  C10
CONECT      C9     3 C10  C8   H44
CONECT      C8     3 C9   N3   C4
CONECT      N3     2 C8   C46
CONECT      C4     4 C8   C5   C2   H45
CONECT      C5     4 C4   C6   H46  H47
CONECT      C6     4 C5   C7   H48  H49
CONECT      C7     3 C6   O2   O3
CONECT      O2     1 C7
CONECT      O3     2 C7   H50
CONECT      C2     4 C4   C3   C1   C46
CONECT      C3     4 C2   H51  H52  H53
CONECT      C1     4 C2   C    H54  H55
CONECT      C      3 C1   O    O1
CONECT      O      2 C    H56
CONECT      O1     1 C
CONECT      C46    3 N3   C2   C42
CONECT      C42    3 C46  C43  C33
CONECT      C43    4 C42  C44  H57  H58
CONECT      C44    3 C43  C45  H59
CONECT      C45    3 C44  H60  H61
CONECT      C33    3 N2   C42  C34
CONECT      C34    4 C38  C33  C35  H63
CONECT      C35    4 C34  C36  H64  H6
CONECT      C36    4 C35  C37  H65  H11
CONECT      C37    3 C36  O10  O11
CONECT      O10    1 C37
CONECT      O11    2 C37  H66
CONECT      H1     1 O5
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 O8
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 O7
CONECT      H26    1 C22
CONECT      H27    1 N2
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 O12
CONECT      H38    1 C18
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C17
CONECT      H42    1 C17
CONECT      H43    1 C17
CONECT      H44    1 C9
CONECT      H45    1 C4
CONECT      H46    1 C5
CONECT      H47    1 C5
CONECT      H48    1 C6
CONECT      H49    1 C6
CONECT      H50    1 O3
CONECT      H51    1 C3
CONECT      H52    1 C3
CONECT      H53    1 C3
CONECT      H54    1 C1
CONECT      H55    1 C1
CONECT      H56    1 O
CONECT      H57    1 C43
CONECT      H58    1 C43
CONECT      H59    1 C44
CONECT      H60    1 C45
CONECT      H61    1 C45
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C36
CONECT      H66    1 O11
CONECT      H6     1 C35
CONECT      H11    1 C36
END   
HET    8F5            127
HETNAM     8F5 3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17
HETNAM   2 8F5 ~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3
HETNAM   3 8F5 ,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-he
HETNAM   4 8F5 ptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin
HETNAM   5 8F5 -8-yl]propanoic acid
FORMUL      8F5    C47 H62 N4 O14

RESIDUE   8F6     50
CONECT      C13    4 C08  H1   H2   H3
CONECT      C17    4 C14  C18  H4   H5
CONECT      C20    4 C16  H6   H7   H8
CONECT      C21    3 C22  C19  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C23  C25  H11
CONECT      C01    3 C02  C06  H12
CONECT      C02    3 C01  C03  N15
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H14
CONECT      C08    4 C13  C09  N07  H15
CONECT      C09    3 C08  N10  O12
CONECT      C11    4 N10  H16  H17  H18
CONECT      C14    4 C17  C18  N07  H19
CONECT      C16    4 C20  C19  N15  H20
CONECT      C18    4 C17  C14  H21  H22
CONECT      C19    3 C21  C16  C25
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C19  H24
CONECT      N07    3 C04  C08  C14
CONECT      N10    3 C05  C09  C11
CONECT      N15    3 C02  C16  H25
CONECT      O12    1 C09
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C01
CONECT      H13    1 C03
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 N15
END   
HET    8F6             50
HETNAM     8F6 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenyl
HETNAM   2 8F6 ethyl]amino]-3~{H}-quinoxalin-2-one
FORMUL      8F6    C21 H25 N3 O1

RESIDUE   8F7     47
CONECT      N28    1 C27
CONECT      C27    2 N28  C23
CONECT      C23    3 C27  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C29  C26
CONECT      C29    4 C25  N30  H2   H3
CONECT      N30    3 C29  C31  H4
CONECT      C31    4 N30  H6   H7   H8
CONECT      C22    3 C23  C21  H9
CONECT      C21    3 C22  C26  C13
CONECT      C26    3 C25  C21  H10
CONECT      C13    4 C21  C12  H11  H12
CONECT      C12    4 C13  C08  H13  H14
CONECT      C08    3 C12  C09  C07
CONECT      C09    3 C08  C10  H15
CONECT      C07    3 C08  C06  H16
CONECT      C06    3 C07  C05  H17
CONECT      C05    3 C06  C04  C10
CONECT      C04    3 C05  C11  C03
CONECT      C11    4 C04  H18  H19  H20
CONECT      C03    3 C04  C02  H21
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02  H22  H23
CONECT      N01    2 C02  C10
CONECT      C10    3 C09  C05  N01
CONECT      H1     1 C24
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 N30
CONECT      H6     1 C31
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C22
CONECT      H10    1 C26
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C09
CONECT      H16    1 C07
CONECT      H17    1 C06
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C03
CONECT      H22    1 N02
CONECT      H23    1 N02
END   
HET    8F7             47
HETNAM     8F7 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylam
HETNAM   2 8F7 ino)methyl]benzonitrile
FORMUL      8F7    C21 H22 N4

RESIDUE   8F9     53
CONECT      C13    4 C08  H1   H2   H3
CONECT      C17    4 C14  C18  H4   H5
CONECT      C20    4 C16  H6   H7   H8
CONECT      C21    3 C22  C19  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C23  C25  H11
CONECT      C26    4 C23  H12  H13  H14
CONECT      C01    3 C02  C06  H15
CONECT      C02    3 C01  C03  N15
CONECT      C03    3 C02  C04  H16
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H17
CONECT      C08    4 C13  C09  N07  H18
CONECT      C09    3 C08  N10  O12
CONECT      C11    4 N10  H19  H20  H21
CONECT      C14    4 C17  C18  N07  H22
CONECT      C16    4 C20  C19  N15  H23
CONECT      C18    4 C17  C14  H24  H25
CONECT      C19    3 C21  C16  C25
CONECT      C23    3 C22  C24  C26
CONECT      C25    3 C24  C19  H26
CONECT      N07    3 C04  C08  C14
CONECT      N10    3 C05  C09  C11
CONECT      N15    3 C02  C16  H27
CONECT      O12    1 C09
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C06
CONECT      H18    1 C08
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C25
CONECT      H27    1 N15
END   
HET    8F9             53
HETNAM     8F9 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-met
HETNAM   2 8F9 hylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
FORMUL      8F9    C22 H27 N3 O1

RESIDUE   8FB     56
CONECT      O      1 C
CONECT      C      3 O    NAY  CA
CONECT      NAY    3 C    CAC  CAD
CONECT      CAC    4 NAY  H1   H2   H3
CONECT      CAD    4 NAY  H4   H5   H6
CONECT      CA     4 C    CB   N    H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      N      3 CA   CD   H10
CONECT      CD     4 N    CG   H12  H13
CONECT      CG     4 CB   CD   SAO  H14
CONECT      SAO    2 CG   CAT
CONECT      CAT    4 SAO  CAV  CAS  H15
CONECT      CAV    4 CAT  CAB  CAZ  H16
CONECT      CAB    4 CAV  H17  H18  H19
CONECT      CAS    4 CAT  CAP  NAN  H20
CONECT      CAP    3 CAS  OAE  OAH
CONECT      OAE    1 CAP
CONECT      OAH    2 CAP  H21
CONECT      NAN    3 CAS  CAZ  H22
CONECT      CAZ    4 CAV  NAN  CBA  H24
CONECT      CBA    4 CAZ  CAQ  CAU  H25
CONECT      CAQ    3 CBA  OAF  OAI
CONECT      OAF    2 CAQ  H26
CONECT      OAI    1 CAQ
CONECT      CAU    4 CBA  OAJ  CAA  H27
CONECT      OAJ    2 CAU  H28
CONECT      CAA    4 CAU  H29  H30  H31
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 N
CONECT      H12    1 CD
CONECT      H13    1 CD
CONECT      H14    1 CG
CONECT      H15    1 CAT
CONECT      H16    1 CAV
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAS
CONECT      H21    1 OAH
CONECT      H22    1 NAN
CONECT      H24    1 CAZ
CONECT      H25    1 CBA
CONECT      H26    1 OAF
CONECT      H27    1 CAU
CONECT      H28    1 OAJ
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
END   
HET    8FB             56
HETNAM     8FB (3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-
HETNAM   2 8FB 1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethy
HETNAM   3 8FB lcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidin
HETNAM   4 8FB e-2-carboxylic acid
FORMUL      8FB    C17 H29 N3 O6 S1

RESIDUE   8FC     53
CONECT      C10    3 C09  N11  O12
CONECT      C13    4 C09  H1   H2   H3
CONECT      C15    3 C20  C16  S26
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C15  C19  H5
CONECT      C21    4 C18  H6   H7   H8
CONECT      C22    4 N11  H9   H10  H11
CONECT      C24    4 C14  C23  H12  H13
CONECT      C01    3 C02  C06  H14
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  N11
CONECT      C06    3 C01  C05  H16
CONECT      N07    3 C02  S26  H17
CONECT      N08    3 C04  C09  C14
CONECT      C09    4 C10  C13  N08  C25
CONECT      N11    3 C10  C22  C05
CONECT      O12    1 C10
CONECT      C14    4 C24  N08  C23  H18
CONECT      C16    3 C15  C17  H19
CONECT      C18    3 C17  C21  C19
CONECT      C19    3 C20  C18  H20
CONECT      C23    4 C24  C14  H21  H22
CONECT      C25    4 C09  H23  H24  H25
CONECT      S26    4 C15  N07  O27  O28
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C01
CONECT      H15    1 C03
CONECT      H16    1 C06
CONECT      H17    1 N07
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
END   
HET    8FC             53
HETNAM     8FC ~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-qui
HETNAM   2 8FC noxalin-6-yl)-4-methyl-benzenesulfonamide
FORMUL      8FC    C21 H25 N3 O3 S1

RESIDUE   8FD     51
CONECT      N28    1 C27
CONECT      C27    2 N28  C23
CONECT      C23    3 C27  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C31  C26
CONECT      C31    4 C25  C32  H2   H3
CONECT      C32    4 C31  C33  N34  H4
CONECT      C33    4 C32  H5   H6   H7
CONECT      N34    3 C32  C35  H8
CONECT      C35    4 N34  H10  H11  H12
CONECT      C22    3 C23  C21  H13
CONECT      C21    3 C22  C26  O13
CONECT      C26    3 C25  C21  H14
CONECT      O13    2 C21  C12
CONECT      C12    4 O13  C08  H15  H16
CONECT      C08    3 C12  C09  C07
CONECT      C09    3 C08  C10  H17
CONECT      C07    3 C08  C06  H18
CONECT      C06    3 C07  C05  H19
CONECT      C05    3 C06  C04  C10
CONECT      C04    3 C05  C11  C03
CONECT      C11    4 C04  H20  H21  H22
CONECT      C03    3 C04  C02  H23
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02  H24  H25
CONECT      N01    2 C02  C10
CONECT      C10    3 C09  C05  N01
CONECT      H1     1 C24
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C32
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H7     1 C33
CONECT      H8     1 N34
CONECT      H10    1 C35
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C22
CONECT      H14    1 C26
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C09
CONECT      H18    1 C07
CONECT      H19    1 C06
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C03
CONECT      H24    1 N02
CONECT      H25    1 N02
END   
HET    8FD             51
HETNAM     8FD 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(m
HETNAM   2 8FD ethylamino)propyl]benzonitrile
FORMUL      8FD    C22 H24 N4 O1

RESIDUE   8FF     86
CONECT      O3     1 C25
CONECT      C25    3 O3   C26  C24
CONECT      C26    3 C25  N1   C27
CONECT      N1     3 C26  C29  H1
CONECT      C29    3 N1   C28  H2
CONECT      C28    3 C29  C27  H3
CONECT      C27    3 C26  C28  H4
CONECT      C24    4 C25  C23  H5   H6
CONECT      C23    4 C24  C22  H7   H8
CONECT      C22    4 C23  C30  C20  H9
CONECT      C30    4 C22  C31  H10  H11
CONECT      C31    4 C30  C32  H12  H13
CONECT      C32    4 C31  C33  H14  H15
CONECT      C33    4 C32  H16  H17  H18
CONECT      C20    4 C22  C21  C17  H19
CONECT      C21    4 C20  H20  H21  H22
CONECT      C17    4 C20  C13  C16  H23
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H24  H25  H26
CONECT      C12    4 C13  C11  H27  H28
CONECT      C11    4 C12  C9   H29  H30
CONECT      C9     4 C11  C8   H31  H32
CONECT      C16    4 C17  C15  H33  H34
CONECT      C15    4 C16  C14  H35  H36
CONECT      C14    4 C13  C15  C8   H37
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H38
CONECT      C6     3 C7   C5   H39
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1   H40  H41
CONECT      C4     4 C5   C3   H42  H43
CONECT      C3     4 C4   O1   C2   H44
CONECT      O1     2 C3   H45
CONECT      C2     3 C3   C19  C1
CONECT      C19    3 C2   H46  H47
CONECT      C1     4 C10  C2   O2   H48
CONECT      O2     2 C1   H49
CONECT      H1     1 N1
CONECT      H2     1 C29
CONECT      H3     1 C28
CONECT      H4     1 C27
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C22
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C14
CONECT      H38    1 C7
CONECT      H39    1 C6
CONECT      H40    1 C10
CONECT      H41    1 C10
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H44    1 C3
CONECT      H45    1 O1
CONECT      H46    1 C19
CONECT      H47    1 C19
CONECT      H48    1 C1
CONECT      H49    1 O2
END   
HET    8FF             86
HETNAM     8FF (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})
HETNAM   2 8FF -7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis
HETNAM   3 8FF (oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-h
HETNAM   4 8FF exahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)o
HETNAM   5 8FF ctan-1-one
FORMUL      8FF    C33 H49 N1 O3

RESIDUE   8FG     65
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  N29
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C35  C38  C43
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C39  C42  H43
CONECT      N29    3 C8   C32  C30
CONECT      C30    3 N29  O44  C45
CONECT      O44    1 C30
CONECT      C45    4 C30 H451 H452 H453
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    8FG             65
HETNAM     8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUOR
HETNAM   2 8FG ENE
FORMUL      8FG    C25 H25 N6 O8 P1

RESIDUE   8FH      9
CONECT      O01    2 C02 H011
CONECT      C02    4 O01  C03 H021 H022
CONECT      C03    4 C02  CL1  CL2  CL3
CONECT      CL1    1 C03
CONECT      CL2    1 C03
CONECT      CL3    1 C03
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H022    1 C02
END   
HET    8FH              9
HETNAM     8FH 2,2,2-tris-chloroethanol
FORMUL      8FH    C2 H3 Cl3 O1

RESIDUE   8FI     39
CONECT      C13    3 C04  C12  N14
CONECT      C15    4 C16  N14  H1   H2
CONECT      C17    3 C21  C16  N18
CONECT      C20    3 C21  C25  N19
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C13  C02  C05
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C11
CONECT      C07    4 C06  F08  F09  F10
CONECT      C11    3 C06  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C23    3 C22  C24  H10
CONECT      C25    3 C20  C24  H11
CONECT      F08    1 C07
CONECT      F09    1 C07
CONECT      F10    1 C07
CONECT      N14    3 C13  C15  H12
CONECT      N18    3 C17  N19  H13
CONECT      N19    2 C20  N18
CONECT      O01    2 C02  H14
CONECT      O03    1 C02
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C05
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 N14
CONECT      H13    1 N18
CONECT      H14    1 O01
END   
HET    8FI             39
HETNAM     8FI 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)
HETNAM   2 8FI benzoic acid
FORMUL      8FI    C17 H14 F3 N3 O2

RESIDUE   8FK     43
CONECT      O2     1 C
CONECT      C      3 O2   C13  N
CONECT      C13    3 C    C16  C14
CONECT      C16    3 C13  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C15  H17
CONECT      C15    3 C18  C14  H14
CONECT      C14    3 C13  C15  S
CONECT      S      2 C14  C2
CONECT      C2     3 S    C3   C1
CONECT      C3     3 C2   C6   H
CONECT      C6     3 C3   C5   N1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C1   H1
CONECT      C1     3 C2   C4   N
CONECT      N      3 C    C1   C12
CONECT      C12    4 N    H11  H12  H13
CONECT      N1     3 C6   C7   H3
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C10  O    H4
CONECT      C10    4 C8   C11  H7   H8
CONECT      C11    4 C10  C9   H9   H10
CONECT      C9     4 C11  O    H5   H6
CONECT      O      2 C8   C9
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H14    1 C15
CONECT      H      1 C3
CONECT      H2     1 C5
CONECT      H1     1 C4
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H5     1 C9
CONECT      H6     1 C9
END   
HET    8FK             43
HETNAM     8FK (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]ben
HETNAM   2 8FK zothiazepin-2-yl)oxolane-2-carboxamide
FORMUL      8FK    C19 H18 N2 O3 S1

RESIDUE   8FL     47
CONECT      C4'    3 C5'  N3'  N4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C5'  N1'  H1
CONECT      N1'    2 C6'  C2'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N1'  N3'  CM2
CONECT      CM4    4 C4   H2   H3   H4
CONECT      CM2    4 C2'  H5   H6   H7
CONECT      C7     4 C6   O7   H8   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C7'    4 C5'  N3   H12  H13
CONECT      C4     3 CM4  C5   N3
CONECT      C5     3 C6   C4   S1
CONECT      C2     4 N3   OC2  S1   H14
CONECT      N4'    3 C4'  H15  H16
CONECT      N3     3 C7'  C4   C2
CONECT      O3B    2 PB   H17
CONECT      O1A    1 PA
CONECT      OC2    2 C2   H18
CONECT      O2B    2 PB   H19
CONECT      O1B    1 PB
CONECT      O2A    2 PA   H20
CONECT      O7     2 C7   PA
CONECT      O3A    2 PB   PA
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      PA     4 O1A  O2A  O7   O3A
CONECT      S1     2 C5   C2
CONECT      H1     1 C6'
CONECT      H2     1 CM4
CONECT      H3     1 CM4
CONECT      H4     1 CM4
CONECT      H5     1 CM2
CONECT      H6     1 CM2
CONECT      H7     1 CM2
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7'
CONECT      H13    1 C7'
CONECT      H14    1 C2
CONECT      H15    1 N4'
CONECT      H16    1 N4'
xxCONECT      H17    1 O3B
CONECT      H18    1 OC2
xxCONECT      H19    1 O2B
xxCONECT      H20    1 O2A
END   
HET    8FL             47
HETNAM     8FL 2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-
HETNAM   2 8FL methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono h
HETNAM   3 8FL ydrogen phosphate
FORMUL      8FL    C12 H20 N4 O8 P2 S1

RESIDUE   8FM     81
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      C13    4 C15  C12  C14  H4
CONECT      C15    4 C13  H5   H6   H7
CONECT      C17    4 C19  C16  O18  H8
CONECT      C21    3 N20  O22  O23
CONECT      C24    4 O23  C25  C31  H9
CONECT      C19    4 C17  N20  C32  H10
CONECT      C12    4 C13  N11  H11  H12
CONECT      C14    4 C13  H13  H14  H15
CONECT      C16    4 C17  N11  H16  H17
CONECT      C3     3 C4   C2   H18
CONECT      C2     3 C7   C3   O39
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H19  H20  H21
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 C12  C16  S8
CONECT      O18    2 C17  H22
CONECT      N20    3 C21  C19  H23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C32    4 C19  C38  H24  H25
CONECT      C33    3 C34  C38  H26
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C34  C36  H28
CONECT      C36    3 C35  C37  H29
CONECT      C37    3 C36  C38  H30
CONECT      C38    3 C32  C33  C37
CONECT      C25    4 C24  C26  C41  H31
CONECT      C26    4 C25  C27  H32  H33
CONECT      C27    4 C26  C28  C31  H34
CONECT      C28    4 C27  O29  O42  H35
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H36  H37
CONECT      C31    4 C24  C27  C30  H38
CONECT      C41    4 C25  O42  H39  H40
CONECT      O42    2 C28  C41
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C24
CONECT      H10    1 C19
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C3
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 O18
CONECT      H23    1 N20
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C31
CONECT      H39    1 C41
CONECT      H40    1 C41
END   
HET    8FM             81
HETNAM     8FM (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]p
HETNAM   2 8FM yran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfo
HETNAM   3 8FM nyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      8FM    C30 H40 N2 O8 S1

RESIDUE   8FN     45
CONECT      O1     1 C7
CONECT      O2     2 N3   C15
CONECT      N1     3 C7   C8   C20
CONECT      N3     2 O2   C14
CONECT      N4     2 C18  C17
CONECT      N5     2 C16  C19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 O1   N1   C5
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C12    3 C13  C11  H6
CONECT      C13    3 C8   C12  S1
CONECT      C14    3 N3   C11  N2
CONECT      C15    3 O2   C16  N2
CONECT      C16    3 N5   C15  C17
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C12  C14  C10
CONECT      S1     2 C4   C13
CONECT      N2     2 C14  C15
CONECT      C19    3 N5   C18  H8
CONECT      C18    3 N4   C19  H9
CONECT      C17    3 N4   C16  H10
CONECT      C20    4 N1   C22  C21  H11
CONECT      C22    4 C20  C21  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C10
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
END   
HET    8FN             45
HETNAM     8FN 5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)be
HETNAM   2 8FN nzo[b][1,4]benzothiazepin-6-one
FORMUL      8FN    C22 H15 N5 O2 S1

RESIDUE   8FP     93
CONECT      C2     3 O39  C3   C7
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H1   H2   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  H14  H15  H16
CONECT      C16    4 N11  C17  H17  H18
CONECT      C17    4 C16  O18  C19  H19
CONECT      O18    2 C17  H20
CONECT      C19    4 C17  N20  C32  H21
CONECT      N20    3 C19  C21  H22
CONECT      C21    3 N20  O22  C51
CONECT      O22    1 C21
CONECT      C32    4 C19  C38  H23  H24
CONECT      C33    3 C34  C38  H25
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  H28
CONECT      C37    3 C36  C38  H29
CONECT      C38    3 C32  C33  C37
CONECT      C51    3 C21  C52  C56
CONECT      C52    3 C51  C53  H30
CONECT      C53    3 C52  C54  H31
CONECT      C54    3 C53  C55  H32
CONECT      C55    3 C54  C56  C58
CONECT      C56    3 C51  C55  H33
CONECT      C58    3 C55  O59  N60
CONECT      O59    1 C58
CONECT      N60    3 C58  C61  C62
CONECT      C61    4 N60  C69  H34  H35
CONECT      C69    4 C61  C70  H36  H37
CONECT      C70    4 C69  C62  H38  H39
CONECT      C62    4 N60  C70  C63  H40
CONECT      C63    3 C62  N64  S67
CONECT      N64    2 C63  C65
CONECT      C65    3 N64  C66  C68
CONECT      C66    3 C65  S67  H41
CONECT      S67    2 C63  C66
CONECT      C68    4 C65  H42  H43  H44
CONECT      H1     1 C40
CONECT      H2     1 C40
CONECT      H3     1 C40
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 N20
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C52
CONECT      H31    1 C53
CONECT      H32    1 C54
CONECT      H33    1 C56
CONECT      H34    1 C61
CONECT      H35    1 C61
CONECT      H36    1 C69
CONECT      H37    1 C69
CONECT      H38    1 C70
CONECT      H39    1 C70
CONECT      H40    1 C62
CONECT      H41    1 C66
CONECT      H42    1 C68
CONECT      H43    1 C68
CONECT      H44    1 C68
END   
HET    8FP             93
HETNAM     8FP N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-m
HETNAM   2 8FP ethylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-met
HETNAM   3 8FP hyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
FORMUL      8FP    C37 H44 N4 O6 S2

RESIDUE   8FQ     61
CONECT      C27    3 C28  C26  H1
CONECT      C33    3 C32  C34  H2
CONECT      C28    3 C27  C19  H3
CONECT      C26    3 C27  C25  H4
CONECT      C32    3 C33  C31  H5
CONECT      C34    3 C33  C3   H6
CONECT      C20    3 C19  C25  C21
CONECT      C19    3 C28  C20  C17
CONECT      C25    3 C26  C20  C24
CONECT      C4     3 C31  C3   N5
CONECT      C31    3 C32  C4   N29
CONECT      C3     3 C34  C4   O2
CONECT      C6     3 C7   N5   N29
CONECT      C21    3 C20  N23  O22
CONECT      C17    3 C19  N16  O18
CONECT      C13    3 C14  N15  N12
CONECT      C24    4 C25  N23  H7   H27
CONECT      C14    4 C13  H8   H9   F1
CONECT      C30    4 N29  H11  H12  H13
CONECT      C1     4 O2   H14  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C9     4 C10  C7   H19  H20
CONECT      C11    4 C10  N12  H21  H22
CONECT      C7     4 C6   C9   N16  H23
CONECT      N5     2 C4   C6
CONECT      N15    2 C13  H24
CONECT      N29    3 C31  C6   C30
CONECT      N23    3 C21  C24  H10
CONECT      N16    3 C17  C7   H25
CONECT      N12    3 C13  C11  H26
CONECT      O22    1 C21
CONECT      O18    1 C17
CONECT      O2     2 C3   C1
CONECT      H1     1 C27
CONECT      H2     1 C33
CONECT      H3     1 C28
CONECT      H4     1 C26
CONECT      H5     1 C32
CONECT      H6     1 C34
CONECT      H7     1 C24
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C7
CONECT      H24    1 N15
CONECT      H25    1 N16
CONECT      H26    1 N12
CONECT      F1     1 C14
CONECT      H27    1 C24
CONECT      H10    1 N23
END   
HET    8FQ             61
HETNAM     8FQ ~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-met
HETNAM   2 8FQ hoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-
HETNAM   3 8FQ 1,2-dihydroisoindole-4-carboxamide
FORMUL      8FQ    C24 H27 F1 N6 O3

RESIDUE   8FR     45
CONECT      C4     3 C5   N3   CAD
CONECT      C5     3 C4   C6   CAA
CONECT      C6     3 C5   N1   NAL
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAS
CONECT      CAA    3 C5   CAB  H1
CONECT      CAB    3 CAA  CAC  CL
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 C4   CAC  H3
CONECT      CAM    3 CAN  NAL  NAQ
CONECT      CAN    3 CAM  NAO  H4
CONECT      CAP    3 NAO  NAQ  H5
CONECT      CAR    4 NAO  H6   H7   H8
CONECT      CAT    4 CAU  NAS  H9   H10
CONECT      CAU    4 CAT  CAV  H11  H12
CONECT      CAV    4 CAU  CAW  NAY  H13
CONECT      CAW    4 CAV  CAX  H14  H15
CONECT      CAX    4 CAW  NAS  H16  H17
CONECT      NAL    3 C6   CAM  H18
CONECT      NAO    3 CAN  CAP  CAR
CONECT      NAQ    2 CAM  CAP
CONECT      NAS    3 C2   CAT  CAX
CONECT      NAY    3 CAV  H19  H20
CONECT      CL     1 CAB
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAN
CONECT      H5     1 CAP
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 NAL
CONECT      H19    1 NAY
CONECT      H20    1 NAY
END   
HET    8FR             45
HETNAM     8FR 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimida
HETNAM   2 8FR zol-4-yl)quinazolin-4-amine
FORMUL      8FR    C17 H20 Cl1 N7

RESIDUE   8FS     14
CONECT      FAE    1 CAF
CONECT      CAF    3 FAE  CAB  CAG
CONECT      CAB    3 CAF  CAC  H1
CONECT      CAC    3 CAB  FAA  CAD
CONECT      FAA    1 CAC
CONECT      CAD    3 CAC  CAH  H2
CONECT      CAH    3 CAD  CAG  H3
CONECT      CAG    3 CAF  CAH  CAJ
CONECT      CAJ    2 CAG  CAI
CONECT      CAI    2 CAJ  H4
CONECT      H1     1 CAB
CONECT      H2     1 CAD
CONECT      H3     1 CAH
CONECT      H4     1 CAI
END   
HET    8FS             14
HETNAM     8FS 1-ethynyl-2,4-difluorobenzene
FORMUL      8FS    C8 H4 F2

RESIDUE   8FT     67
CONECT      C7     3 C8   C6   H1
CONECT      C29    3 C30  C28  H2
CONECT      C8     3 C7   C9   H3
CONECT      C6     3 C7   C5   H4
CONECT      C30    3 C29  C31  H5
CONECT      C28    3 C29  C25  H6
CONECT      C34    3 C9   C5   C35
CONECT      C9     3 C8   C34  C10
CONECT      C5     3 C6   C34  C4
CONECT      C24    3 C31  C25  N23
CONECT      C31    3 C30  C24  N32
CONECT      C25    3 C28  C24  O26
CONECT      C22    3 C13  N23  N32
CONECT      C35    3 C34  N3   O36
CONECT      C10    3 C9   N12  O11
CONECT      C19    3 C20  N21  N18
CONECT      C4     4 C5   N3   H7   H8
CONECT      C20    4 C19  H9   H10  F1
CONECT      C1     4 C2   H12  H13  H14
CONECT      C33    4 N32  H15  H16  H17
CONECT      C27    4 O26  H18  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C15    4 C16  C13  H23  H24
CONECT      C2     4 C1   N3   H25  H26
CONECT      C17    4 C16  N18  H27  H28
CONECT      C13    4 C22  C15  N12  H29
CONECT      N23    2 C24  C22
CONECT      N21    2 C19  H30
CONECT      N32    3 C31  C22  C33
CONECT      N3     3 C35  C4   C2
CONECT      N12    3 C10  C13  H31
CONECT      N18    3 C19  C17  H32
CONECT      O36    1 C35
CONECT      O11    1 C10
CONECT      O26    2 C25  C27
CONECT      H1     1 C7
CONECT      H2     1 C29
CONECT      H3     1 C8
CONECT      H4     1 C6
CONECT      H5     1 C30
CONECT      H6     1 C28
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C13
CONECT      H30    1 N21
CONECT      H31    1 N12
CONECT      H32    1 N18
CONECT      F1     1 C20
END   
HET    8FT             67
HETNAM     8FT 2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-
HETNAM   2 8FT 1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidan
HETNAM   3 8FT ylidene-1~{H}-isoindole-4-carboxamide
FORMUL      8FT    C26 H31 F1 N6 O3

RESIDUE   8FU     47
CONECT      C4     3 C5   N3   NAL
CONECT      C5     3 C4   C6   CAA
CONECT      C6     3 C5   N1   CAD
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   CAS
CONECT      CAA    3 C5   CAB  H1
CONECT      CAB    3 CAA  CAC  CL
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 C6   CAC  H3
CONECT      CAM    3 CAN  NAL  NAQ
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAN  CAR  NAP
CONECT      CAR    4 CAO  H5   H6   H7
CONECT      CAS    3 C2   NAT  OBA
CONECT      CAU    4 CAV  NAT  H8   H9
CONECT      CAV    4 CAU  CAZ  NAW  H10
CONECT      CAX    4 CAY  NAW  H11  H12
CONECT      CAY    4 CAX  NAT  H13  H14
CONECT      CAZ    4 CAV  H15  H16  H17
CONECT      NAL    3 C4   CAM  H18
CONECT      NAP    3 CAO  NAQ  H19
CONECT      NAQ    2 CAM  NAP
CONECT      NAT    3 CAS  CAU  CAY
CONECT      NAW    3 CAV  CAX  H20
CONECT      OBA    1 CAS
CONECT      CL     1 CAB
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAN
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAU
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
CONECT      H18    1 NAL
CONECT      H19    1 NAP
CONECT      H20    1 NAW
END   
HET    8FU             47
HETNAM     8FU [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazo
HETNAM   2 8FU lin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
FORMUL      8FU    C18 H20 Cl1 N7 O1

RESIDUE   8FV     54
CONECT      C1     4 C2   H3   H1   H2
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C25  C4
CONECT      C25    3 C3   C26  N5
CONECT      C26    4 C25  H20  H19  H21
CONECT      N4     2 C10  C22
CONECT      C5     3 C7   C4   O1
CONECT      C6     4 O1   H6   H5   H4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C11  C9
CONECT      C11    3 C8   C10  C12
CONECT      C10    3 N4   C11  N1
CONECT      C9     3 C8   C24  N1
CONECT      C12    3 C11  N3   C13
CONECT      C15    3 C16  C14  H9
CONECT      C16    3 C15  C17  H10
CONECT      C20    3 C21  N2   H13
CONECT      C19    3 C18  N2   C14
CONECT      C18    3 C19  C17  H12
CONECT      C17    3 C16  C18  H11
CONECT      C21    3 C20  C13  H14
CONECT      N5     2 C25  O2
CONECT      O2     2 C2   N5
CONECT      C4     3 C3   C5   C24
CONECT      C24    3 C9   C4   H18
CONECT      N1     3 C10  C9   H8
CONECT      C22    3 N4   C23  N3
CONECT      C23    4 C22  H17  H15  H16
CONECT      N3     2 C12  C22
CONECT      O1     2 C5   C6
CONECT      C13    3 C12  C21  C14
CONECT      N2     2 C20  C19
CONECT      C14    3 C15  C19  C13
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H20    1 C26
CONECT      H19    1 C26
CONECT      H21    1 C26
CONECT      H6     1 C6
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H13    1 C20
CONECT      H12    1 C18
CONECT      H11    1 C17
CONECT      H14    1 C21
CONECT      H18    1 C24
CONECT      H8     1 N1
CONECT      H17    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
END   
HET    8FV             54
HETNAM     8FV 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(
HETNAM   2 8FV quinolin-4-yl)-9H-pyrimido[4,5-b]indole
FORMUL      8FV    C26 H21 N5 O2

RESIDUE   8FW     52
CONECT      C28    3 C29  C27  H1
CONECT      C29    3 C28  C30  H2
CONECT      C22    3 C23  C21  H3
CONECT      C23    3 C22  C14  H4
CONECT      C21    3 C22  C20  H5
CONECT      C27    3 C28  C26  H6
CONECT      C30    3 C29  C31  H7
CONECT      C15    3 C14  C20  C16
CONECT      C14    3 C23  C15  C12
CONECT      C20    3 C21  C15  C19
CONECT      C26    3 C27  C31  N25
CONECT      C31    3 C30  C26  N32
CONECT      C24    3 C9   N25  N32
CONECT      C16    3 C15  N18  O17
CONECT      C12    3 C14  N11  O13
CONECT      C3     3 C2   N4   N5
CONECT      C19    3 C20  N18  H8
CONECT      C2     4 C3   H9   H10  H11
CONECT      C7     4 C8   C6   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C6     4 C7   N5   H16  H17
CONECT      C9     4 C24  C8   N11  H18
CONECT      N25    3 C26  C24  H19
CONECT      N4     2 C3   H20
CONECT      N32    2 C31  C24
CONECT      N18    2 C16  C19
CONECT      N11    3 C12  C9   H22
CONECT      N5     3 C3   C6   H23
CONECT      O17    1 C16
CONECT      O13    1 C12
CONECT      H1     1 C28
CONECT      H2     1 C29
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C21
CONECT      H6     1 C27
CONECT      H7     1 C30
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C9
CONECT      H19    1 N25
CONECT      H20    1 N4
CONECT      H22    1 N11
CONECT      H23    1 N5
END   
HET    8FW             52
HETNAM     8FW ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimido
HETNAM   2 8FW ylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide
FORMUL      8FW    C22 H22 N6 O2

RESIDUE   8FX     51
CONECT      C4     3 C5   N3   NAK
CONECT      C5     3 C4   C6   CAA
CONECT      C6     3 C5   N1   CAD
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   CAR
CONECT      CAA    3 C5   CAB  H1
CONECT      CAB    3 CAA  CAC  CL
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 C6   CAC  H3
CONECT      CAL    3 CAM  NAK  NAP
CONECT      CAM    3 CAL  CAN  H4
CONECT      CAN    3 CAM  CAQ  NAO
CONECT      CAQ    4 CAN  CBB  CBC  H5
CONECT      CAR    3 C2   NAS  OAZ
CONECT      CAT    4 CAU  NAS  H6   H7
CONECT      CAU    4 CAT  CAY  NAV  H8
CONECT      CAW    4 CAX  NAV  H9   H10
CONECT      CAX    4 CAW  NAS  H11  H12
CONECT      CAY    4 CAU  H13  H14  H15
CONECT      CBB    4 CAQ  CBC  H16  H17
CONECT      CBC    4 CAQ  CBB  H19  H20
CONECT      NAK    3 C4   CAL  H22
CONECT      NAO    3 CAN  NAP  H23
CONECT      NAP    2 CAL  NAO
CONECT      NAS    3 CAR  CAT  CAX
CONECT      NAV    3 CAU  CAW  H24
CONECT      OAZ    1 CAR
CONECT      CL     1 CAB
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAM
CONECT      H5     1 CAQ
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAU
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H22    1 NAK
CONECT      H23    1 NAO
CONECT      H24    1 NAV
END   
HET    8FX             51
HETNAM     8FX [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]qu
HETNAM   2 8FX inazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
FORMUL      8FX    C20 H22 Cl1 N7 O1

RESIDUE   8FY     47
CONECT      C5     3 N4   N6   C14
CONECT      C7     4 C8   N6   H1   H2
CONECT      C8     3 C7   N9   N13
CONECT      C10    3 N9   C11  H3
CONECT      C15    3 C21  C14  C16
CONECT      C21    3 C15  C22  C30
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C23  N25  C29
CONECT      C26    3 N25  C27  H5
CONECT      C28    3 C27  C29  H6
CONECT      C1     4 N2   H7   H8   H9
CONECT      N2     3 C1   C3   H10
CONECT      C3     3 N2   N4   N20
CONECT      N4     2 C5   C3
CONECT      N6     3 C5   C7   H11
CONECT      N9     2 C8   C10
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  N13  H13
CONECT      N13    2 C8   C12
CONECT      C14    3 C5   C15  C19
CONECT      C16    3 C15  N17  H14
CONECT      N17    3 C16  C19  H15
CONECT      C19    3 C14  N17  N20
CONECT      N20    2 C3   C19
CONECT      C23    3 C22  C24  H16
CONECT      N25    2 C24  C26
CONECT      C27    3 C26  C28  H17
CONECT      C29    3 C24  C28  C30
CONECT      C30    3 C21  C29  H18
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N2
CONECT      H11    1 N6
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 N17
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C30
END   
HET    8FY             47
HETNAM     8FY N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6
HETNAM   2 8FY -yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
FORMUL      8FY    C21 H18 N8

RESIDUE   8FZ     24
CONECT      C4     3 C5   C3   H7
CONECT      C5     3 C4   O1   O
CONECT      C6     3 C7   C10  O
CONECT      N1     2 C9   C10
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 N1   C8   H10
CONECT      C10    3 C6   N1   H11
CONECT      N      3 C1   H2   H3
CONECT      C1     4 N    C2   H5   H4
CONECT      C2     3 C1   O1   C3
CONECT      O1     2 C5   C2
CONECT      C3     3 C4   C2   H6
CONECT      O      2 C5   C6
CONECT      H7     1 C4
CONECT      H1     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H6     1 C3
END   
HET    8FZ             24
HETNAM     8FZ (5-pyridin-3-yloxyfuran-2-yl)methanamine
FORMUL      8FZ    C10 H10 N2 O2

RESIDUE   8G0     18
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C12
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H5
CONECT      C12    3 C04  C08  H6
CONECT      H1     1 O01
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 O11
CONECT      H6     1 C12
END   
HET    8G0             18
HETNAM     8G0 benzene-1,3-dicarboxylic acid
FORMUL      8G0    C8 H6 O4

RESIDUE   8G1     54
CONECT      C1     3 C2   C16  C
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   N    O1
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C6
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C9   C13  H7
CONECT      C15    2 C11  N2
CONECT      C16    3 C1   O3   N3
CONECT      C19    4 C20  N3   H8   H9
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C24    3 C25  CL   C23
CONECT      O3     1 C16
CONECT      N3     3 C16  C19  C17
CONECT      C25    3 C20  C24  H12
CONECT      CL     1 C24
CONECT      C23    3 C22  C24  F
CONECT      F      1 C23
CONECT      C17    4 N3   C18  H13  H14
CONECT      C18    4 C17  C    H15  H16
CONECT      C      3 C1   C18  C4
CONECT      C4     3 C    C5   N
CONECT      C5     3 C4   O    N1
CONECT      O      1 C5
CONECT      N1     3 C5   C6   H17
CONECT      C6     4 C7   C10  N1   N
CONECT      N      3 C3   C4   C6
CONECT      O1     1 C3
CONECT      O2     2 C2   H18
CONECT      N2     1 C15
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 N1
CONECT      H18    1 O2
END   
HET    8G1             54
HETNAM     8G1 (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,
HETNAM   2 8G1 7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[
HETNAM   3 8G1 5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile
FORMUL      8G1    C26 H18 Cl1 F1 N4 O4

RESIDUE   8G2     24
CONECT      C4     3 C5   C3   H7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C2   H9
CONECT      C8     4 C5   N    H11  H10
CONECT      O1     1 C1
CONECT      C1     3 O1   O    C2
CONECT      O      2 C1   C
CONECT      C      4 O    H4   H3   H5
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H6
CONECT      N      4 C8   H2   H    H1
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H11    1 C8
CONECT      H10    1 C8
CONECT      H4     1 C
CONECT      H3     1 C
CONECT      H5     1 C
CONECT      H6     1 C3
CONECT      H2     1 N
CONECT      H      1 N
CONECT      H1     1 N
END   
HET    8G2             24
HETNAM     8G2 (4-methoxycarbonylphenyl)methylazanium
FORMUL      8G2    C9 H12 N1 O2 1+

RESIDUE   8G3     35
CONECT      C9     3 C8   C5   H1
CONECT      C8     3 C9   C10  N7
CONECT      C5     3 C9   N1   N6
CONECT      C15    3 C20  N11  N14
CONECT      C12    3 N11  N16  N13
CONECT      C18    3 C17  C19  H2
CONECT      C3     3 C4   C2   H3
CONECT      C17    3 C18  N13  H5
CONECT      C19    3 C18  N16  H6
CONECT      C4     3 C3   N6   O22
CONECT      C2     3 C3   C21  N1
CONECT      C10    4 C8   H7   H8   H9
CONECT      C20    4 C15  C21  H10  H11
CONECT      C21    4 C2   C20  H12  H13
CONECT      N7     2 C8   N6
CONECT      N11    2 C15  C12
CONECT      N14    2 C15  N13
CONECT      N1     2 C5   C2
CONECT      N16    2 C12  C19
CONECT      N6     3 C5   C4   N7
CONECT      N13    3 C12  C17  N14
CONECT      O22    2 C4   H4
CONECT      H1     1 C9
CONECT      H2     1 C18
CONECT      H3     1 C3
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H4     1 O22
END   
HET    8G3             35
HETNAM     8G3 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)eth
HETNAM   2 8G3 yl]pyrazolo[1,5-a]pyrimidin-7-ol
FORMUL      8G3    C14 H13 N7 O1

RESIDUE   8G4     64
CONECT      F      1 C25
CONECT      CL     1 C26
CONECT      C1     3 C2   N    O5
CONECT      N1     3 C5   C6   C8
CONECT      O1     1 C6
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C8   C10  C9
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   C5
CONECT      N3     3 C11  C12  C15
CONECT      C4     4 C3   C    H1   H2
CONECT      C5     3 N1   C3   C9
CONECT      C6     3 N1   O1   C7
CONECT      C7     3 C2   C6   O
CONECT      C8     4 N1   N2   C19  C16
CONECT      C10    4 N2   C11  H3   H4
CONECT      C11    4 N3   C10  H5   H6
CONECT      C12    3 N3   C13  O4
CONECT      C25    3 F    C24  C26
CONECT      C24    3 C25  C23  H7
CONECT      C23    3 C24  C22  H8
CONECT      C26    3 CL   C25  C27
CONECT      C27    3 C26  C22  H9
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  N    H10  H11
CONECT      N      3 C1   C21  C
CONECT      O5     1 C1
CONECT      O      2 C7   H12
CONECT      C19    4 C8   C20  C18  H13
CONECT      C20    4 C19  C18  H14  H15
CONECT      C18    4 C19  C20  C17  H16
CONECT      C17    4 C18  C16  H17  H18
CONECT      C16    4 C8   C17  H19  H20
CONECT      C9     3 N2   O2   C5
CONECT      C      4 C4   N    H21  H22
CONECT      C15    3 N3   O3   C14
CONECT      O3     1 C15
CONECT      C14    3 C15  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      O4     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C24
CONECT      H8     1 C23
CONECT      H9     1 C27
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 O
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C18
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C14
CONECT      H24    1 C13
END   
HET    8G4             64
HETNAM     8G4 (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(
HETNAM   2 8G4 2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-
HETNAM   3 8G4 9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imid
HETNAM   4 8G4 azo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
FORMUL      8G4    C28 H24 Cl1 F1 N4 O6

RESIDUE   8G5     33
CONECT      C4     4 C5   C3   H4   H5
CONECT      C5     3 C4   O    O1
CONECT      C6     4 C7   C11  O1   C3
CONECT      N1     3 C2   H3   H2
CONECT      C7     4 C6   C8   H7   H6
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  H11  H10
CONECT      C10    4 C9   C11  H13  H12
CONECT      C11    4 C6   C10  H14  H15
CONECT      O      1 C5
CONECT      O1     2 C5   C6
CONECT      C3     4 C4   C6   C1   H
CONECT      C1     3 C3   N    C
CONECT      N      2 C1   C2
CONECT      C2     3 N1   N    S
CONECT      S      2 C2   C
CONECT      C      3 C1   S    H1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H3     1 N1
CONECT      H2     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H      1 C3
CONECT      H1     1 C
END   
HET    8G5             33
HETNAM     8G5 (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-
HETNAM   2 8G5 2-one
FORMUL      8G5    C12 H16 N2 O2 S1

RESIDUE   8G6     27
CONECT      C10    3 C14  C5   H1
CONECT      C11    3 C15  C5   H2
CONECT      C14    3 C10  C16  H3
CONECT      C15    3 C11  C16  H4
CONECT      C7     3 C9   C3   H5
CONECT      C5     3 C10  C11  C2
CONECT      C16    3 C14  C15  CL
CONECT      C9     3 C7   C13  N4
CONECT      C3     3 C7   N8   N1
CONECT      C6     3 C12  C2   H6
CONECT      C12    3 C6   N8   H7
CONECT      C2     3 C5   C6   N1
CONECT      C13    4 C9   H8   H9   H10
CONECT      N4     2 C9   N1
CONECT      N8     2 C3   C12
CONECT      N1     3 C3   C2   N4
CONECT      CL     1 C16
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
END   
HET    8G6             27
HETNAM     8G6 7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
FORMUL      8G6    C13 H10 Cl1 N3

RESIDUE   8G7     48
CONECT      C1     3 C2   C7   C
CONECT      C2     3 C1   C13  O1
CONECT      C3     4 C12  C6   C4   O1
CONECT      C7     4 C1   C6   C8   H1
CONECT      C9     3 C10  C8   C11
CONECT      C10    4 C9   H2   H3   H4
CONECT      C12    4 C3   H5   H6   H7
CONECT      C13    3 C2   C14  C17
CONECT      C14    3 C13  N1   N
CONECT      C15    3 C16  N    H8
CONECT      C16    3 C15  C17  H9
CONECT      C6     4 C3   C7   H10  H11
CONECT      C5     4 C4   O2   H12  H13
CONECT      C4     4 C3   C5   H14  H15
CONECT      O      1 C
CONECT      C      3 C1   O    N1
CONECT      N1     3 C14  C    C18
CONECT      C18    4 N1   H16  H17  H18
CONECT      N      2 C14  C15
CONECT      C17    3 C13  C16  H19
CONECT      O1     2 C2   C3
CONECT      O2     2 C5   H20
CONECT      C8     3 C7   C9   H21
CONECT      C11    4 C9   H22  H23  H24
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 O2
CONECT      H21    1 C8
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
END   
HET    8G7             48
HETNAM     8G7 (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop
HETNAM   2 8G7 -1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-on
HETNAM   3 8G7 e
FORMUL      8G7    C19 H24 N2 O3

RESIDUE   8G8     16
CONECT      C4     3 C5   N1   C7
CONECT      C5     3 C4   N2   N
CONECT      C6     3 N2   N3   CL
CONECT      N1     2 C4   C3
CONECT      C7     3 C4   N3   H8
CONECT      N2     2 C5   C6
CONECT      N3     2 C6   C7
CONECT      CL     1 C6
CONECT      C3     3 N1   N    H7
CONECT      N      3 C5   C3   C1
CONECT      C1     4 N    H3   H1   H2
CONECT      H8     1 C7
CONECT      H7     1 C3
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
END   
HET    8G8             16
HETNAM     8G8 2-chloranyl-9-methyl-purine
FORMUL      8G8    C6 H5 Cl1 N4

RESIDUE   8G9     81
CONECT      C11    4 C12  C30  N10  H1
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  N13  H2   H3
CONECT      C14    4 C15  C34  N13  H4
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  C34  H5
CONECT      C17    4 C19  C8   N16  H6
CONECT      C18    4 C16  C23  C25  C34
CONECT      C19    4 C17  C20  H7   H8
CONECT      C20    4 C19  C21  C24  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  N23  H12  H44
CONECT      C23    4 C18  H13  H14  H15
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C18  H16  H17  H18
CONECT      C26    4 C30  H19  H20  H21
CONECT      C27    4 C7   H22  H23  H24
CONECT      C28    4 C7   H25  H26  H27
CONECT      C29    4 C7   H28  H29  H30
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H31  H32  H33
CONECT      C32    4 C30  H34  H35  H36
CONECT      C34    4 C14  C16  C18  H37
CONECT      C7     4 C27  C28  C29  N8
CONECT      C8     4 C17  O9   H38  H39
CONECT      C9     3 N10  N8   O29
CONECT      N10    3 C11  C9   H40
CONECT      N13    3 C12  C13  C14
CONECT      N16    3 C15  C17  H41
CONECT      N23    3 C22  C24  H45
CONECT      N8     3 C7   C9   H42
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O9     2 C8   H43
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C34
CONECT      H38    1 C8
CONECT      H39    1 C8
CONECT      H40    1 N10
CONECT      H41    1 N16
CONECT      H42    1 N8
CONECT      H43    1 O9
CONECT      H44    1 C22
CONECT      H45    1 N23
END   
HET    8G9             81
HETNAM     8G9 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]
HETNAM   2 8G9 -N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-
HETNAM   3 8G9 2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxam
HETNAM   4 8G9 ide
FORMUL      8G9    C26 H45 N5 O5

RESIDUE   8GA     23
CONECT      CS     4 SE   H1A  H2A  H3A
CONECT      C5     4 C4   SE   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      SE     2 CS   C5
CONECT      H1A    1 CS
CONECT      H2A    1 CS
CONECT      H3A    1 CS
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
END   
HET    8GA             23
HETSYN     8GA 5-Se-methyl-5-seleno-alpha-D-ribose; 5-Se-methyl-5-sele
HETSYN   2 8GA no-D-ribose; 5-Se-methyl-5-seleno-ribose
HETNAM     8GA 5-Se-methyl-5-seleno-alpha-D-ribofuranose
FORMUL      8GA    C6 H12 O4 Se1

RESIDUE   8GB     21
CONECT      C4     3 C5   CL1  C3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   O1   C2
CONECT      C8     4 C6   CL   H6   H7
CONECT      CL1    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      CL     1 C8
CONECT      O1     2 C7   H5
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O    C
CONECT      O      1 C1
CONECT      C      4 C1   H1   H    H2
CONECT      H4     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H3     1 C3
CONECT      H5     1 O1
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H2     1 C
END   
HET    8GB             21
HETNAM     8GB 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethan
HETNAM   2 8GB one
FORMUL      8GB    C9 H8 Cl2 O2

RESIDUE   8GC     19
CONECT      C2     3 C4   N3   O1
CONECT      C4     3 C2   C5   C10
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   N8   H3
CONECT      C9     4 N8   H4   H5   H6
CONECT      C10    3 C4   N8   H7
CONECT      N8     3 C7   C9   C10
CONECT      N3     3 C2   H8   H9
CONECT      O1     1 C2
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 N3
CONECT      H9     1 N3
END   
HET    8GC             19
HETSYN     8GC 1-methylnicotinamide
HETNAM     8GC 3-carbamoyl-1-methylpyridin-1-ium
FORMUL      8GC    C7 H9 N2 O1 1+

RESIDUE   8GD     43
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8GD             43
HETSYN     8GD 8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate
HETNAM     8GD 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate)
FORMUL      8GD    C10 H15 N5 O11 P2

RESIDUE   8GE     31
CONECT      S1     4 O1   O2   N3   C4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N3     3 S1   H1   H2
CONECT      C4     3 S1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C81
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C4   C8   H6
CONECT      C3     3 C2   C41  H7
CONECT      C2     3 C3   C1   H8
CONECT      C41    3 C3   C51  H9
CONECT      C51    3 C41  C91  C61
CONECT      C91    3 C51  C81  H10
CONECT      C61    3 C51  C1   N7
CONECT      C1     3 C2   C61  H11
CONECT      N7     3 C61  C81  H12
CONECT      C81    3 C7   C91  N7
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C41
CONECT      H10    1 C91
CONECT      H11    1 C1
CONECT      H12    1 N7
END   
HET    8GE             31
HETNAM     8GE 4-(1~{H}-indol-2-yl)benzenesulfonamide
FORMUL      8GE    C14 H12 N2 O2 S1

RESIDUE   8GF     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CAC  N3
CONECT      C4     3 C5   N3   NAF
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 N1   C5   H2
CONECT      CAC    4 C2   H3   H4   H5
CONECT      N3     2 C2   C4
CONECT      NAF    3 C4   H6   H7
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 NAF
CONECT      H7     1 NAF
END   
HET    8GF             15
HETSYN     8GF 2-methyl-4-aminopyrimidine
HETNAM     8GF 2-methylpyrimidin-4-amine
FORMUL      8GF    C5 H7 N3

RESIDUE   8GG     23
CONECT      O4     2 C4   C1
CONECT      C5     4 C4   SE   H51  H52
CONECT      C4     4 O4   C5   C3   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      SE     2 C5   CS
CONECT      CS     4 SE   H10  H11  H12
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H10    1 CS
CONECT      H11    1 CS
CONECT      H12    1 CS
END   
HET    8GG             23
HETSYN     8GG 5-Se-methyl-5-seleno-beta-D-ribose; 5-Se-methyl-5-selen
HETSYN   2 8GG o-D-ribose; 5-Se-methyl-5-seleno-ribose
HETNAM     8GG 5-Se-methyl-5-seleno-beta-D-ribofuranose
FORMUL      8GG    C6 H12 O4 Se1

RESIDUE   8GH     37
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C17    3 C16  N13  H5
CONECT      C16    3 C17  C15  H6
CONECT      C1     3 C2   C6   S1
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C7   C11  H10
CONECT      C13    4 C10  N13  H11  H12
CONECT      C15    3 C16  N14  H13
CONECT      S1     4 C1   O18  O19  N20
CONECT      N13    3 C17  C13  N14
CONECT      N14    2 C15  N13
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      N20    3 S1   H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 N20
CONECT      H15    1 N20
END   
HET    8GH             37
HETNAM     8GH 4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
FORMUL      8GH    C16 H15 N3 O2 S1

RESIDUE   8GI     52
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    3 C17  C12  C14
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C13  C16  H5   H6
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  C22  C26
CONECT      C22    4 C21  C23  O24  C25
CONECT      C26    3 C21  O27  H8
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C19  O28
CONECT      N03    3 S02  C04  H9
CONECT      C04    3 N03  N05  O18
CONECT      N05    3 C04  C06  H10
CONECT      C06    3 N05  C07  C14
CONECT      C07    3 C06  C08  C11
CONECT      C08    4 C07  C09  H11  H12
CONECT      C09    4 C10  C08  H13  H14
CONECT      C11    3 C10  C07  C12
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  C06
CONECT      C16    4 C15  C17  H16  H17
CONECT      O18    1 C04
CONECT      C19    3 C20  S02  O27
CONECT      C23    4 C22  H18  H19  H20
CONECT      O24    2 C22  H21
CONECT      C25    4 C22  H22  H23  H24
CONECT      O27    2 C26  C19
CONECT      O28    1 S02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C26
CONECT      H9     1 N03
CONECT      H10    1 N05
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 O24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
END   
HET    8GI             52
HETNAM     8GI 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidan
HETNAM   2 8GI ylpropan-2-yl)furan-2-yl]sulfonyl-urea
FORMUL      8GI    C20 H24 N2 O5 S

RESIDUE   8GJ     49
CONECT      C10    3 C28  C06  C11
CONECT      C15    4 C14  C16  H1   H2
CONECT      C17    4 C16  H3   H4   H5
CONECT      C26    3 C28  N13  O27
CONECT      C28    3 C10  C26  H6
CONECT      C01    4 O02  H7   H8   H9
CONECT      C03    3 C04  C09  O02
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C06  C09  F08
CONECT      C09    3 C03  C07  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  N13  H14
CONECT      C14    4 C15  N13  H15  H16
CONECT      C16    4 C15  C17  C18  S22
CONECT      C18    3 C16  N20  O19
CONECT      C23    4 S22  H17  H18  H19
CONECT      F08    1 C07
CONECT      N13    3 C26  C12  C14
CONECT      N20    3 C18  O21  H20
CONECT      O02    2 C01  C03
CONECT      O19    1 C18
CONECT      O21    2 N20  H21
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      O27    1 C26
CONECT      S22    4 C16  C23  O24  O25
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 N20
CONECT      H21    1 O21
END   
HET    8GJ             49
HETNAM     8GJ (2R)-4-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyridin-1(2H)
HETNAM   2 8GJ -yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
FORMUL      8GJ    C18 H21 F1 N2 O6 S1

RESIDUE   8GK     23
CONECT      C1     3 C2   O12  N13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H3
CONECT      C8     3 C4   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C3   C10  H7
CONECT      O12    1 C1
CONECT      N13    3 C1   O14  H8
CONECT      O14    2 N13  H9
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N13
CONECT      H9     1 O14
END   
HET    8GK             23
HETNAM     8GK ~{N}-oxidanylnaphthalene-1-carboxamide
FORMUL      8GK    C11 H9 N1 O2

RESIDUE   8GL     20
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  O03  C04  C09
CONECT      O03    2 C02  H4
CONECT      C04    4 C02  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    3 C05  O07  O08
CONECT      O07    1 C06
CONECT      O08    2 C06  H9
CONECT      C09    3 C02  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H10
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 O03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 O08
CONECT      H10    1 O11
END   
HET    8GL             20
HETNAM     8GL (2S)-2-azanyl-2-oxidanyl-pentanedioic acid
FORMUL      8GL    C5 H9 N1 O5

RESIDUE   8GM     39
CONECT      OP3    2 P    H1
CONECT      P      4 OP3  OP2  OP1  O5'
CONECT      OP2    2 P    H2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N9   H10
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   O8   N7
CONECT      O8     1 C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H11  H12
CONECT      N1     3 C2   C6   H13
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C8   C5   H14
xxCONECT      H1     1 OP3
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N1
CONECT      H14    1 N7
END   
HET    8GM             39
HETSYN     8GM 8-oxoguanosine-5'-phosphate
HETNAM     8GM [(2R,3S,4R,5R)-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-d
HETNAM   2 8GM ihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl d
HETNAM   3 8GM ihydrogen phosphate
FORMUL      8GM    C10 H14 N5 O9 P1

RESIDUE   8GN     63
CONECT      C1     3 N    O    C
CONECT      C2     3 C3   C7   N
CONECT      C3     3 C2   C4   H1
CONECT      N6     2 C19  N4
CONECT      C7     3 C2   C6   N1
CONECT      C8     4 C9   N1   H2   H3
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C9   C11  N2   H6
CONECT      C11    4 C10  N1   H7   H8
CONECT      C12    4 N2   H9   H10  H11
CONECT      C13    4 N2   H12  H13  H14
CONECT      C14    3 C15  N5   N3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N4   N8
CONECT      C19    3 N6   C18  H16
CONECT      C20    2 N7   C18
CONECT      C21    4 C22  N8   C23  H17
CONECT      C22    4 C21  C23  H18  H19
CONECT      N7     1 C20
CONECT      C18    3 C19  C20  C17
CONECT      N4     3 N6   C16  C17
CONECT      N8     3 C16  C21  H20
CONECT      C23    4 C21  C22  H21  H22
CONECT      C17    3 C18  N4   N5
CONECT      N5     2 C14  C17
CONECT      N3     3 C14  C4   H23
CONECT      C4     3 C3   N3   C5
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C7   C5   H25
CONECT      N      3 C1   C2   H26
CONECT      O      1 C1
CONECT      C      4 C1   H27  H28  H29
CONECT      N1     3 C7   C8   C11
CONECT      N2     3 C10  C12  C13
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 N8
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 N3
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 N
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
END   
HET    8GN             63
HETNAM     8GN ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]py
HETNAM   2 8GN rimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrroli
HETNAM   3 8GN din-1-yl]phenyl]ethanamide
FORMUL      8GN    C24 H29 N9 O1

RESIDUE   8GO     54
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   N7   N3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H2
CONECT      N7     3 C4   C13  C8
CONECT      C13    4 N7   C25  H3   H4
CONECT      C14    4 C15  C19  C9   H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H7   H8   H9
CONECT      C18    4 C16  H10  H11  H12
CONECT      C20    4 C21  C23  C19  O11
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  O26  H15  H16
CONECT      C23    4 C20  H17  H18  H19
CONECT      C19    4 C14  C20  H20  H21
CONECT      C9     3 C14  C8   C10
CONECT      C8     3 N7   C9   O12
CONECT      O12    1 C8
CONECT      C25    4 C13  H22  H23  H24
CONECT      N3     2 C4   C2
CONECT      C2     3 C1   N3   C24
CONECT      C24    4 C2   H25  H26  H27
CONECT      C10    3 C5   C9   O11
CONECT      O11    2 C20  C10
CONECT      O26    2 C22  H28
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 O26
END   
HET    8GO             54
HETNAM     8GO (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-me
HETNAM   2 8GO thylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyri
HETNAM   3 8GO din-5-one
FORMUL      8GO    C21 H28 N2 O3

RESIDUE   8GP     38
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  C11  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    8GP             38
HETSYN     8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE; N-[
HETSYN   2 8GP (cyclopropylamino)(oxo)acetyl]-beta-D-glucosylamine; N-
HETSYN   3 8GP [(cyclopropylamino)(oxo)acetyl]-D-glucosylamine; N-[(cy
HETSYN   4 8GP clopropylamino)(oxo)acetyl]-glucosylamine
HETNAM     8GP N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosyl
HETNAM   2 8GP amine
FORMUL      8GP    C11 H18 N2 O7

RESIDUE   8GQ     61
CONECT      C1     3 C2   N6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   O1   C4
CONECT      N6     3 C1   C19  H2
CONECT      C7     4 C8   C6   H3   H4
CONECT      C8     3 C7   N    O
CONECT      C9     4 C10  O1   H5   H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    4 C11  O2   H9   H10
CONECT      C13    4 C14  C16  O2   H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C24  N1   H14
CONECT      C16    4 C13  N1   H15  H16
CONECT      C19    3 N6   N2   C18
CONECT      C20    3 C21  N2   N3
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  N4   H17
CONECT      C24    4 C15  O3   H18  H19
CONECT      N5     1 C23
CONECT      C23    2 C21  N5
CONECT      N4     2 C22  N2
CONECT      N2     3 C19  C20  N4
CONECT      C18    3 C19  C17  H20
CONECT      N3     2 C20  C17
CONECT      C17    3 C18  N3   N1
CONECT      N1     3 C15  C16  C17
CONECT      O3     2 C24  H21
CONECT      O2     2 C12  C13
CONECT      O1     2 C3   C9
CONECT      C4     3 C3   N    C5
CONECT      N      3 C8   C4   H22
CONECT      O      1 C8
CONECT      C6     4 C7   C5   H23  H24
CONECT      C5     3 C4   C6   C
CONECT      C      3 C1   C5   H25
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C18
CONECT      H21    1 O3
CONECT      H22    1 N
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C
END   
HET    8GQ             61
HETNAM     8GQ pyrazolo-pyrimidine macrocycle
FORMUL      8GQ    C25 H25 N7 O4

RESIDUE   8GR     52
CONECT      C15    4 N10  C14  H1   H2
CONECT      C17    3 C28  O16  C18
CONECT      C20    3 C19  N21  H3
CONECT      C22    3 N21  C23  C27
CONECT      C24    3 C23  C25  H4
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C17  C06  O29
CONECT      C01    4 O02  H6   H7   H8
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C28  C05  C07
CONECT      C07    3 C06  C08  O16
CONECT      C08    3 C03  C07  C09
CONECT      C09    4 C08  N10  H11  H12
CONECT      N10    3 C15  C09  C11
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    4 C11  N13  H16  H17
CONECT      N13    3 C12  C14  H18
CONECT      C14    4 C15  N13  H20  H21
CONECT      O16    2 C17  C07
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C20  C18  C23
CONECT      N21    3 C20  C22  H23
CONECT      C23    3 C22  C24  C19
CONECT      C25    3 C24  C26  H24
CONECT      C27    3 C22  C26  H25
CONECT      O29    1 C28
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 N13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 N21
CONECT      H24    1 C25
CONECT      H25    1 C27
END   
HET    8GR             52
HETNAM     8GR (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazi
HETNAM   2 8GR n-1-ylmethyl)-1-benzofuran-3-one
FORMUL      8GR    C23 H23 N3 O3

RESIDUE   8GS     41
CONECT      C5     3 N4   N6   H1
CONECT      C8     3 N4   N7   C9
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C12  N14  N15
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  C23
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C1   C3   N4   H8
CONECT      C3     4 C2   H9   H10  H11
CONECT      N4     3 C5   C8   C2
CONECT      N6     2 C5   N7
CONECT      N7     2 C8   N6
CONECT      C9     3 C8   C10  N14
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      N14    2 C13  C9
CONECT      N15    3 C13  C16  C23
CONECT      C16    4 C17  N15  H14  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C23    3 C22  N15  O24
CONECT      O24    1 C23
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
END   
HET    8GS             41
HETNAM     8GS 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-y
HETNAM   2 8GS l}-2,3-dihydro-1H-isoindol-1-one
FORMUL      8GS    C18 H17 N5 O1

RESIDUE   8GT     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H3G
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOG2    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    8GT             49
HETNAM     8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      8GT    C10 H16 N5 O15 P3

RESIDUE   8GU     51
CONECT      C15    4 N10  C14  H1   H2
CONECT      C17    3 C28  O16  C18
CONECT      C20    3 C19  N21  H3
CONECT      C22    3 N21  C23  C27
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C17  C06  O29
CONECT      C01    4 O02  H5   H6   H7
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C28  C05  C07
CONECT      C07    3 C06  C08  O16
CONECT      C08    3 C03  C07  C09
CONECT      C09    4 C08  N10  H10  H11
CONECT      N10    3 C15  C09  C11
CONECT      C11    4 N10  C12  H13  H14
CONECT      C12    4 C11  N13  H15  H16
CONECT      N13    3 C12  C14  H17
CONECT      C14    4 C15  N13  H19  H20
CONECT      O16    2 C17  C07
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C20  C18  C23
CONECT      N21    3 C20  C22  H22
CONECT      C23    3 C22  C19  N24
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H23
CONECT      C27    3 C22  C26  H24
CONECT      O29    1 C28
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C18
CONECT      H22    1 N21
CONECT      H23    1 C25
CONECT      H24    1 C27
END   
HET    8GU             51
HETNAM     8GU (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3
HETNAM   2 8GU ,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
FORMUL      8GU    C22 H22 N4 O3

RESIDUE   8GV     61
CONECT      N1     2 N3   C7
CONECT      N3     2 N1   C13
CONECT      C4     3 C1   C11  H1
CONECT      C5     3 C1   C12  H2
CONECT      C6     3 C8   C10  H3
CONECT      C7     3 N1   N4   H4
CONECT      C8     3 C6   C9   C14
CONECT      C10    3 C6   C3   O3
CONECT      C13    3 N3   N4   C11
CONECT      C15    4 C9   N5   H5   H6
CONECT      C17    4 N6   C19  H7   H8
CONECT      C20    4 C24  H9   H10  H11
CONECT      C21    4 C24  H12  H13  H14
CONECT      C22    4 N6   H15  H16  H17
CONECT      C24    4 C20  C21  N4   H18
CONECT      C1     3 C4   C5   H19
CONECT      C2     3 C3   C9   H20
CONECT      C3     3 C10  C2   H21
CONECT      C9     3 C8   C15  C2
CONECT      N2     2 C11  C12
CONECT      N4     3 C7   C13  C24
CONECT      N5     3 C15  C12  C14
CONECT      N6     3 C17  C22  C16
CONECT      O1     1 C14
CONECT      O2     2 C18  C19
CONECT      O3     2 C10  C23
CONECT      C11    3 C4   C13  N2
CONECT      C12    3 C5   N2   N5
CONECT      C23    4 O3   C19  H23  H24
CONECT      C14    3 C8   N5   O1
CONECT      C16    4 N6   C18  H25  H26
CONECT      C18    4 O2   C16  H27  H28
CONECT      C19    4 C17  O2   C23  H29
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C19
END   
HET    8GV             61
HETNAM     8GV 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propa
HETNAM   2 8GV n-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro
HETNAM   3 8GV -1H-isoindol-1-one
FORMUL      8GV    C24 H28 N6 O3

RESIDUE   8GW     95
CONECT      C1     3 C8   N2   O5
CONECT      C11    4 C12  C30  N10  H1
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  N13  H2   H3
CONECT      C14    4 C15  C34  N13  H4
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  C34  H5
CONECT      C17    4 C19  C8   N16  H6
CONECT      C18    4 C16  C23  C25  C34
CONECT      C19    4 C17  C20  H7   H8
CONECT      C2     4 C4   C5   H9   H10
CONECT      C20    4 C19  C21  C24  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  N23  H14  H15
CONECT      C23    4 C18  H16  H17  H18
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C18  H19  H20  H21
CONECT      C26    4 C30  H22  H23  H24
CONECT      C27    4 C7   H25  H26  H27
CONECT      C28    4 C7   H28  H29  H30
CONECT      C29    4 C7   H31  H32  H33
CONECT      C3     4 C4   N2   H34  H35
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H36  H37  H38
CONECT      C32    4 C30  H39  H40  H41
CONECT      C34    4 C14  C16  C18  H42
CONECT      C4     4 C2   C3   C5   H43
CONECT      C5     4 C2   C4   H44  H45
CONECT      C7     4 C27  C28  C29  N8
CONECT      C8     4 C1   C17  O9   H46
CONECT      C9     3 N10  N8   O29
CONECT      N10    3 C11  C9   H47
CONECT      N13    3 C12  C13  C14
CONECT      N16    3 C15  C17  H48
CONECT      N2     3 C1   C3   H49
CONECT      N23    3 C22  C24  H50
CONECT      N8     3 C7   C9   H51
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O5     1 C1
CONECT      O9     2 C8   H52
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C32
CONECT      H42    1 C34
CONECT      H43    1 C4
CONECT      H44    1 C5
CONECT      H45    1 C5
CONECT      H46    1 C8
CONECT      H47    1 N10
CONECT      H48    1 N16
CONECT      H49    1 N2
CONECT      H50    1 N23
CONECT      H51    1 N8
CONECT      H52    1 O9
END   
HET    8GW             95
HETNAM     8GW (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]
HETNAM   2 8GW -N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-ox
HETNAM   3 8GW o-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl
HETNAM   4 8GW -3-azabicyclo[3.1.0]hexane-2-carboxamide
FORMUL      8GW    C31 H52 N6 O6

RESIDUE   8GX     51
CONECT      C15    4 N10  C14  H1   H2
CONECT      C17    3 C28  O16  C18
CONECT      C20    3 C19  N21  H3
CONECT      C22    3 N21  C23  C27
CONECT      C24    3 C23  C25  H4
CONECT      C28    3 C17  C06  O29
CONECT      C01    4 O02  H5   H6   H7
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C28  C05  C07
CONECT      C07    3 C06  C08  O16
CONECT      C08    3 C03  C07  C09
CONECT      C09    4 C08  N10  H10  H11
CONECT      N10    3 C15  C09  C11
CONECT      C11    4 N10  C12  H13  H14
CONECT      C12    4 C11  N13  H15  H16
CONECT      N13    3 C12  C14  H17
CONECT      C14    4 C15  N13  H19  H20
CONECT      O16    2 C17  C07
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C20  C18  C23
CONECT      N21    3 C20  C22  H22
CONECT      C23    3 C22  C24  C19
CONECT      C25    3 C24  N26  H23
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H24
CONECT      O29    1 C28
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C18
CONECT      H22    1 N21
CONECT      H23    1 C25
CONECT      H24    1 C27
END   
HET    8GX             51
HETNAM     8GX (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2
HETNAM   2 8GX ,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
FORMUL      8GX    C22 H22 N4 O3

RESIDUE   8GY     52
CONECT      C5     3 C6   O4   C14
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C11  C14
CONECT      C15    3 N10  C16  N20
CONECT      C17    3 C16  C18  H3
CONECT      C21    3 C19  N22  N25
CONECT      C24    3 N23  N25  H4
CONECT      C26    4 C28  N25  C29  H5
CONECT      C28    4 C26  H6   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     4 C1   C3   O4   H12
CONECT      C3     4 C2   H13  H14  H15
CONECT      O4     2 C5   C2
CONECT      C9     4 C8   N10  H16  H17
CONECT      N10    3 C15  C9   C11
CONECT      C11    3 C13  N10  O12
CONECT      O12    1 C11
CONECT      C14    3 C5   C13  H18
CONECT      C16    3 C15  C17  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C21  C18  N20
CONECT      N20    2 C15  C19
CONECT      N22    2 C21  N23
CONECT      N23    2 C24  N22
CONECT      N25    3 C21  C24  C26
CONECT      C29    4 C26  O30  H21  H22
CONECT      O30    2 C29  H23
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C17
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 O30
END   
HET    8GY             52
HETNAM     8GY 2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-
HETNAM   2 8GY yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-is
HETNAM   3 8GY oindol-1-one
FORMUL      8GY    C21 H23 N5 O3

RESIDUE   8GZ     18
CONECT      N      3 CA   CD   H1
CONECT      CA     4 N    CB   C    H3
CONECT      CB     4 CA   CG   H4   H5
CONECT      CG     4 CB   CD   H6   H7
CONECT      CD     4 N    CG   H8   H9
CONECT      C      4 CA   O    H10  H11
CONECT      O      2 C    H12
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CG
CONECT      H7     1 CG
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 O
END   
HET    8GZ             18
HETSYN     8GZ [(2~{R})-pyrrolidin-2-yl]methanol; [(2R)-pyrrolidin-2-y
HETSYN   2 8GZ l]methanol; (pyrrolidin-2-yl)methanol; (2R)-pyrrolidin-
HETSYN   3 8GZ 2-ylmethanol
HETNAM     8GZ D-Prolinol
FORMUL      8GZ    C5 H11 N O

RESIDUE   8H0     56
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  N19
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C11  C15  H3
CONECT      N18    2 C17  N19
CONECT      C21    3 C22  C06  N20
CONECT      C22    3 C21  C23  O24
CONECT      C27    4 C26  N28  H5   H6
CONECT      C30    4 C25  C29  H7   H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  H12  H13
CONECT      C03    4 C02  C04  H14  H15
CONECT      C04    3 C03  C05  C23
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C21  C05  C07
CONECT      C07    3 C06  N08  H17
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  N20
CONECT      N10    3 C11  C09  H19
CONECT      C17    3 C14  N18  H20
CONECT      N19    3 C13  N18  H4
CONECT      N20    2 C21  C09
CONECT      C23    3 C22  C04  H22
CONECT      O24    2 C22  C25
CONECT      C25    4 C30  O24  C26  H23
CONECT      C26    4 C27  C25  H24  H25
CONECT      N28    3 C27  C29  H26
CONECT      C29    4 C30  N28  H28  H29
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C07
CONECT      H19    1 N10
CONECT      H20    1 C17
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 N28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H4     1 N19
END   
HET    8H0             56
HETNAM     8H0 N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinaz
HETNAM   2 8H0 olin-2-amine
FORMUL      8H0    C23 H26 N6 O1

RESIDUE   8H1     63
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C13
CONECT      N2     2 C10  C11
CONECT      O2     2 C13  C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C8   HN3 HN3A
CONECT      O3     2 C17  C20
CONECT      C4     3 C3   C5   C11
CONECT      N4     2 C18  C19
CONECT      C5     3 C4   C6   C9
CONECT      N5     3 C21  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N1   C6   C15
CONECT      C8     3 N1   N3   C9
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N2   C4   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   O2   C12
CONECT      C14    4 O2   H14 H14A H14B
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O3   C16  C18
CONECT      C18    3 N4   C17  H18
CONECT      C19    3 N4   C15  H19
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    4 N5   C20  C22  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8H1             63
HETNAM     8H1 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,
HETNAM   2 8H1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
FORMUL      8H1    C28 H27 N5 O3

RESIDUE   8H3     97
CONECT      C1     3 C8   N2   O5
CONECT      C11    4 C12  C30  N10  H1
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  N13  H2   H3
CONECT      C14    4 C15  C34  N13  H4
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  C34  H5
CONECT      C17    4 C19  C8   N16  H6
CONECT      C18    4 C16  C23  C25  C34
CONECT      C19    4 C17  C20  H7   H8
CONECT      C2     4 C4   C5   H9   H10
CONECT      C20    4 C19  C21  C24  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  N23  H14  H53
CONECT      C23    4 C18  H15  H16  H17
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C18  H18  H19  H20
CONECT      C26    4 C30  H21  H22  H23
CONECT      C27    4 C7   H24  H25  H26
CONECT      C28    4 C7   H27  H28  H29
CONECT      C29    4 C7   H30  H31  H32
CONECT      C3     4 C4   N2   H33  H34
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H35  H36  H37
CONECT      C32    4 C30  H38  H39  H40
CONECT      C34    4 C14  C16  C18  H41
CONECT      C4     4 C2   C3   H42  H43
CONECT      C5     4 C2   H44  H45  H46
CONECT      C7     4 C27  C28  C29  N8
CONECT      C8     4 C1   C17  O9   H47
CONECT      C9     3 N10  N8   O29
CONECT      N10    3 C11  C9   H48
CONECT      N13    3 C12  C13  C14
CONECT      N16    3 C15  C17  H49
CONECT      N2     3 C1   C3   H50
CONECT      N23    3 C22  C24  H54
CONECT      N8     3 C7   C9   H51
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O5     1 C1
CONECT      O9     2 C8   H52
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C34
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H44    1 C5
CONECT      H45    1 C5
CONECT      H46    1 C5
CONECT      H47    1 C8
CONECT      H48    1 N10
CONECT      H49    1 N16
CONECT      H50    1 N2
CONECT      H51    1 N8
CONECT      H52    1 O9
CONECT      H53    1 C22
CONECT      H54    1 N23
END   
HET    8H3             97
HETNAM     8H3 (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-
HETNAM   2 8H3 [(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butyl
HETNAM   3 8H3 carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[
HETNAM   4 8H3 3.1.0]hexane-2-carboxamide
FORMUL      8H3    C31 H54 N6 O6

RESIDUE   8H4     17
CONECT      N1     3 C6   H4   H5
CONECT      N3     3 C3   N2   H7
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 C4   N2   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N3   C4   C2
CONECT      N2     2 N3   C7
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H7     1 N3
CONECT      H3     1 C5
CONECT      H6     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    8H4             17
HETNAM     8H4 1~{H}-indazol-5-amine
FORMUL      8H4    C7 H7 N3

RESIDUE   8H5     70
CONECT      C1     3 C11  C2   N1
CONECT      C10    4 C11  C9   O6   H1
CONECT      C11    3 C1   C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  O7
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C12  C16  N1
CONECT      C18    4 C19  N1   O1   H5
CONECT      C19    3 C18  C20  H6
CONECT      C2     4 C1   C23  N2   H7
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H8   H9   H10
CONECT      C22    4 C20  H11  H12  H13
CONECT      C23    4 C2   C24  H14  H15
CONECT      C24    4 C23  C25  C26  O2
CONECT      C25    4 C24  H16  H17  H18
CONECT      C26    4 C24  H19  H20  H21
CONECT      C27    4 O7   H22  H23  H24
CONECT      C3     3 C4   N2   O3
CONECT      C4     4 C3   C5   N3   H25
CONECT      C5     4 C4   C6   H26  H27
CONECT      C6     4 C5   C7   H28  H29
CONECT      C7     4 C6   N3   H30  H31
CONECT      C8     3 C9   N3   O4
CONECT      C9     4 C10  C8   N2   O5
CONECT      N1     3 C1   C17  C18
CONECT      N2     3 C2   C3   C9
CONECT      N3     3 C4   C7   C8
CONECT      O1     2 C18  O2
CONECT      O2     2 C24  O1
CONECT      O3     1 C3
CONECT      O4     1 C8
CONECT      O5     2 C9   H32
CONECT      O6     2 C10  H33
CONECT      O7     2 C15  C27
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C2
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C6
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 O5
CONECT      H33    1 O6
END   
HET    8H5             70
HETNAM     8H5 Verruculogen
FORMUL      8H5    C27 H33 N3 O7

RESIDUE   8H6     56
CONECT      O1     2 C2   H1
CONECT      O17    1 C5
CONECT      C5     3 O17  C4   N6
CONECT      C4     4 C5   C3   O16  H2
CONECT      C3     4 C4   C15  C2   C14
CONECT      C15    4 C3   H3   H4   H5
CONECT      C2     4 O1   C3   H6   H7
CONECT      C14    4 C3   H8   H9   H10
CONECT      O16    2 C4   H11
CONECT      N6     3 C5   C7   H12
CONECT      C7     4 N6   C8   H13  H14
CONECT      C8     4 C7   C9   H15  H16
CONECT      C9     3 C8   O18  N10
CONECT      O18    1 C9
CONECT      N10    3 C9   C11  H17
CONECT      C11    4 N10  C12  H18  H19
CONECT      C12    4 C11  S13  H20  H21
CONECT      S13    2 C12  C19
CONECT      C19    3 S13  O24  C20
CONECT      O24    1 C19
CONECT      C20    4 C19  C26  C21  H22
CONECT      C26    4 C20  H23  H24  H25
CONECT      C21    3 C20  O25  C22
CONECT      O25    1 C21
CONECT      C22    4 C21  C23  H26  H27
CONECT      C23    4 C22  H28  H29  H30
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 O16
CONECT      H12    1 N6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 N10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C20
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
END   
HET    8H6             56
HETNAM     8H6 S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]a
HETNAM   2 8H6 mino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanyliden
HETNAM   3 8H6 e-pentanethioate
FORMUL      8H6    C17 H30 N2 O6 S1

RESIDUE   8H7     72
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C04  C08  C12
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C07  C11  C13
CONECT      C13    4 C12  H9   H10  H11
CONECT      C15    3 C16  N14  O20
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  N14  O19
CONECT      C21    3 C16  C22  H12
CONECT      C22    3 C21  C23  O34
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C17  C23  H13
CONECT      C25    4 C23  N26  H14  H15
CONECT      C27    4 C28  C29  N26  H16
CONECT      C28    4 C27  C33  O32  H17
CONECT      C29    3 C27  O30  O31
CONECT      C33    4 C28  H18  H19  H20
CONECT      C35    4 C36  O34  H21  H22
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H23
CONECT      C38    3 C37  C39  C42
CONECT      C39    3 C38  C40  H24
CONECT      C40    3 C39  C41  H25
CONECT      C41    3 C36  C40  H26
CONECT      C42    2 C38  N43
CONECT      N14    3 C11  C15  C18
CONECT      N26    3 C25  C27  H27
CONECT      N43    1 C42
CONECT      O19    1 C18
CONECT      O20    1 C15
CONECT      O30    2 C29  H29
CONECT      O31    1 C29
CONECT      O32    2 C28  H30
CONECT      O34    2 C22  C35
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C37
CONECT      H24    1 C39
CONECT      H25    1 C40
CONECT      H26    1 C41
CONECT      H27    1 N26
CONECT      H29    1 O30
CONECT      H30    1 O32
END   
HET    8H7             72
HETNAM     8H7 (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methy
HETNAM   2 8H7 l-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]
HETNAM   3 8H7 methylamino]-3-oxidanyl-butanoic acid
FORMUL      8H7    C34 H29 N3 O6

RESIDUE   8H8     14
CONECT      FAG    1 CAF
CONECT      CAF    3 FAG  CAI  CAB
CONECT      CAI    3 CAF  CAH  H1
CONECT      CAH    3 CAI  OAJ  CAE
CONECT      OAJ    2 CAH  H2
CONECT      CAE    3 CAH  CAA  H3
CONECT      CAA    3 CAE  CAB  H4
CONECT      CAB    3 CAF  CAA  CAC
CONECT      CAC    2 CAB  NAD
CONECT      NAD    1 CAC
CONECT      H1     1 CAI
CONECT      H2     1 OAJ
CONECT      H3     1 CAE
CONECT      H4     1 CAA
END   
HET    8H8             14
HETNAM     8H8 2-fluoro-4-hydroxybenzonitrile
FORMUL      8H8    C7 H4 F1 N1 O1

RESIDUE   8H9    103
CONECT      C1     3 C8   N2   O5
CONECT      C10    4 C6   H1   H2   H3
CONECT      C11    4 C12  C30  N10  H4
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  N13  H5   H6
CONECT      C14    4 C15  C34  N13  H7
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  C34  H8
CONECT      C17    4 C19  C8   N16  H9
CONECT      C18    4 C16  C23  C25  C34
CONECT      C19    4 C17  C20  H10  H11
CONECT      C2     4 C4   C5   H12  H13
CONECT      C20    4 C19  C21  C24  H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  N23  H17  H18
CONECT      C23    4 C18  H19  H20  H21
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C18  H22  H23  H24
CONECT      C26    4 C30  H25  H26  H27
CONECT      C27    4 C7   H28  H29  H30
CONECT      C28    4 C7   H31  H32  H33
CONECT      C29    4 C7   H34  H35  H36
CONECT      C3     4 C4   N2   H37  H38
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H39  H40  H41
CONECT      C32    4 C30  H42  H43  H44
CONECT      C34    4 C14  C16  C18  H45
CONECT      C4     4 C2   C3   H46  H47
CONECT      C5     4 C2   C6   H48  H49
CONECT      C6     4 C10  C5   H50  H51
CONECT      C7     4 C27  C28  C29  N8
CONECT      C8     4 C1   C17  O9   H52
CONECT      C9     3 N10  N8   O29
CONECT      N10    3 C11  C9   H53
CONECT      N13    3 C12  C13  C14
CONECT      N16    3 C15  C17  H54
CONECT      N2     3 C1   C3   H55
CONECT      N23    3 C22  C24  H56
CONECT      N8     3 C7   C9   H57
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O5     1 C1
CONECT      O9     2 C8   H58
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C3
CONECT      H38    1 C3
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H45    1 C34
CONECT      H46    1 C4
CONECT      H47    1 C4
CONECT      H48    1 C5
CONECT      H49    1 C5
CONECT      H50    1 C6
CONECT      H51    1 C6
CONECT      H52    1 C8
CONECT      H53    1 N10
CONECT      H54    1 N16
CONECT      H55    1 N2
CONECT      H56    1 N23
CONECT      H57    1 N8
CONECT      H58    1 O9
END   
HET    8H9            103
HETNAM     8H9 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]
HETNAM   2 8H9 -N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-ox
HETNAM   3 8H9 opyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[
HETNAM   4 8H9 3.1.0]hexane-2-carboxamide
FORMUL      8H9    C33 H58 N6 O6

RESIDUE   8HA     52
CONECT      C10    4 N09  C11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C17    3 C16  C18  H5
CONECT      C20    3 C22  C19  BR1
CONECT      C22    3 C20  C16  N23
CONECT      C24    3 N15  N23  O25
CONECT      C26    3 C05  C27  H6
CONECT      C28    3 C03  C27  C29
CONECT      C01    4 O02  H7   H8   H9
CONECT      O02    2 C01  C03
CONECT      C03    3 C28  O02  C04
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C26  C04  N06
CONECT      N06    3 C05  C07  H11
CONECT      C07    3 N06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C10  C07  C14
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C13  C11  N15  H14
CONECT      C14    4 C13  N09  H15  H16
CONECT      N15    3 C24  C12  C16
CONECT      C16    3 C17  C22  N15
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      BR1    1 C20
CONECT      N23    3 C22  C24  H19
CONECT      O25    1 C24
CONECT      C27    3 C26  C28  H20
CONECT      C29    4 C28  H21  H22  H23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 N06
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N23
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    8HA             52
HETNAM     8HA 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-
HETNAM   2 8HA ~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamid
HETNAM   3 8HA e
FORMUL      8HA    C21 H23 Br N4 O3

RESIDUE   8HB     93
CONECT      O1     1 P2
CONECT      P2     4 O1   O3   O38  O39
CONECT      O3     2 P2   P4
CONECT      P4     4 O3   O5   O36  O37
CONECT      O5     2 P4   C6
CONECT      C6     4 O5   C7   H1   H2
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H3   H4   H5
CONECT      C9     4 C7   H6   H7   H8
CONECT      C10    4 C7   O11  C12  H9
CONECT      O11    2 C10  H10
CONECT      C12    3 C10  N13  O35
CONECT      N13    3 C12  C14  H11
CONECT      C14    4 N13  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    3 C15  N17  O34
CONECT      N17    3 C16  C18  H16
CONECT      C18    4 N17  C19  H17  H18
CONECT      C19    4 C18  S20  H19  H20
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  C22  C23  H21
CONECT      C22    4 C21  H22  H23  H24
CONECT      C23    3 C21  O33  OXT
CONECT      O33    1 C23
CONECT      O34    1 C16
CONECT      O35    1 C12
CONECT      O36    1 P4
CONECT      O37    2 P4   H38
CONECT      O38    2 P2   H39
CONECT      O39    2 P2   C40
CONECT      C40    4 O39  C41  H40  H41
CONECT      C41    4 C40  C42  O61  H42
CONECT      C42    4 C41  O43  C48  H43
CONECT      O43    2 C42  P44
CONECT      P44    4 O43  O45  O46  O47
CONECT      O45    1 P44
CONECT      O46    2 P44  H44
CONECT      O47    2 P44  H45
CONECT      C48    4 C42  O49  C50  H46
CONECT      O49    2 C48  H47
CONECT      C50    4 C48  N51  O61  H48
CONECT      N51    3 C50  C52  C55
CONECT      C52    3 N51  N53  H49
CONECT      N53    2 C52  C54
CONECT      C54    3 N53  C55  C59
CONECT      C55    3 N51  C54  N56
CONECT      N56    2 C55  C57
CONECT      C57    3 N56  N58  H50
CONECT      N58    2 C57  C59
CONECT      C59    3 C54  N58  N60
CONECT      N60    3 C59  H51  H52
CONECT      O61    2 C41  C50
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 O11
CONECT      H11    1 N13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
xxCONECT      H38    1 O37
xxCONECT      H39    1 O38
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C42
xxCONECT      H44    1 O46
xxCONECT      H45    1 O47
CONECT      H46    1 C48
CONECT      H47    1 O49
CONECT      H48    1 C50
CONECT      H49    1 C52
CONECT      H50    1 C57
CONECT      H51    1 N60
CONECT      H52    1 N60
CONECT      OXT    2 C23  HXT
CONECT      HXT    1 OXT
END   
HET    8HB             93
HETNAM     8HB (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R}
HETNAM   2 8HB )-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxola
HETNAM   3 8HB n-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phospho
HETNAM   4 8HB ryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoy
HETNAM   5 8HB lamino]ethylsulfanyl]propanoic acid
FORMUL      8HB    C24 H40 N7 O18 P3 S1

RESIDUE   8HC     21
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  N05  C14
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C11
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10  O12
CONECT      O12    2 C11 H121
CONECT      C13    3 C07  C14 H131
CONECT      C14    3 C04  C13 H141
CONECT      H1     1 O03
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 O12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    8HC             21
HETNAM     8HC 8-hydroxyquinoline-2-carboxylic acid
FORMUL      8HC    C10 H7 N1 O3

RESIDUE   8HD     89
CONECT      C2     3 C39  C3   C7
CONECT      C39    4 C2   O40  H1   H2
CONECT      O40    2 C39  H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  H14  H15  H16
CONECT      C16    4 N11  C17  H17  H18
CONECT      C17    4 C16  O18  C19  H19
CONECT      O18    2 C17  H20
CONECT      C19    4 C17  N20  C32  H21
CONECT      N20    3 C19  C21  H22
CONECT      C21    3 N20  O22  C51
CONECT      O22    1 C21
CONECT      C32    4 C19  C38  H23  H24
CONECT      C33    3 C34  C38  H25
CONECT      C34    3 C33  C35  H26
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  H28
CONECT      C37    3 C36  C38  H29
CONECT      C38    3 C32  C33  C37
CONECT      C51    3 C21  C52  C56
CONECT      C52    3 C51  C53  H30
CONECT      C53    3 C52  C54  H31
CONECT      C54    3 C53  C55  H32
CONECT      C55    3 C54  C56  C58
CONECT      C56    3 C51  C55  H33
CONECT      C58    3 C55  O59  N60
CONECT      O59    1 C58
CONECT      N60    3 C58  C61  C62
CONECT      C61    4 N60  H34  H35  H36
CONECT      C62    4 N60  C63  H37  H38
CONECT      C63    3 C62  N64  O67
CONECT      N64    2 C63  C65
CONECT      C65    3 N64  C66  C68
CONECT      C66    3 C65  O67  H41
CONECT      O67    2 C63  C66
CONECT      C68    4 C65  H43  H44  H39
CONECT      H1     1 C39
CONECT      H2     1 C39
CONECT      H3     1 O40
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 N20
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C52
CONECT      H31    1 C53
CONECT      H32    1 C54
CONECT      H33    1 C56
CONECT      H34    1 C61
CONECT      H35    1 C61
CONECT      H36    1 C61
CONECT      H37    1 C62
CONECT      H38    1 C62
CONECT      H41    1 C66
CONECT      H43    1 C68
CONECT      H44    1 C68
CONECT      H39    1 C68
END   
HET    8HD             89
HETNAM     8HD N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]su
HETNAM   2 8HD lfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-
HETNAM   3 8HD methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1
HETNAM   4 8HD ,3-dicarboxamide
FORMUL      8HD    C35 H42 N4 O7 S1

RESIDUE   8HE     28
CONECT      C1     3 C2   C12  C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C10  H2
CONECT      C5     3 C6   C4   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C81
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C4   H6
CONECT      C10    3 C3   C11  S1
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C1   C11  H8
CONECT      S1     4 C10  O1   O2   N3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N3     3 S1   H9   H10
CONECT      C4     3 C1   C5   C9
CONECT      N7     1 C81
CONECT      C81    2 C7   N7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 N3
CONECT      H10    1 N3
END   
HET    8HE             28
HETNAM     8HE 4-(4-cyanophenyl)benzenesulfonamide
FORMUL      8HE    C13 H10 N2 O2 S1

RESIDUE   8HF     68
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  CAV
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAH    3 CAI  CAK  NAG
CONECT      CAI    3 CAH  CAJ  H4
CONECT      CAJ    3 CAF  CAI  CL1
CONECT      CAK    3 CAH  CAL  CAP
CONECT      CAL    3 CAK  CAM  H6
CONECT      CAM    3 CAL  CAN  H7
CONECT      CAN    3 CAM  CAO  CAQ
CONECT      CAO    3 CAN  CAP  H8
CONECT      CAP    3 CAK  CAO  H9
CONECT      CAQ    4 CAN  CAR  CAS  OAT
CONECT      CAR    4 CAQ  H10  H11  H12
CONECT      CAS    4 CAQ  H13  H14  H15
CONECT      CAV    3 CAC  NAW  OAX
CONECT      CAY    4 CAZ  NAW  H16  H17
CONECT      CAZ    4 CAY  CBE  NBA  H18
CONECT      CBB    4 CBC  NBA  H19  H20
CONECT      CBC    4 CBB  NAW  H21  H22
CONECT      CBD    3 NBA  OBF  OBG
CONECT      CBE    4 CAZ  H23  H24  H25
CONECT      CBH    4 CBI  OBF  H26  H27
CONECT      CBI    4 CBH  CBJ  H28  H29
CONECT      CBJ    4 CBI  H30  H31  H32
CONECT      NAG    2 CAE  CAH
CONECT      NAW    3 CAV  CAY  CBC
CONECT      NBA    3 CAZ  CBB  CBD
CONECT      OAT    2 CAQ  H33
CONECT      OAX    1 CAV
CONECT      OBF    2 CBD  CBH
CONECT      OBG    1 CBD
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAI
CONECT      CL1    1 CAJ
CONECT      H6     1 CAL
CONECT      H7     1 CAM
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAY
CONECT      H17    1 CAY
CONECT      H18    1 CAZ
CONECT      H19    1 CBB
CONECT      H20    1 CBB
CONECT      H21    1 CBC
CONECT      H22    1 CBC
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CBE
CONECT      H26    1 CBH
CONECT      H27    1 CBH
CONECT      H28    1 CBI
CONECT      H29    1 CBI
CONECT      H30    1 CBJ
CONECT      H31    1 CBJ
CONECT      H32    1 CBJ
CONECT      H33    1 OAT
END   
HET    8HF             68
HETNAM     8HF propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-
HETNAM   2 8HF yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-
HETNAM   3 8HF carboxylate
FORMUL      8HF    C28 H32 Cl1 N3 O4

RESIDUE   8HG     33
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     3 C5   C8   H13
CONECT      C8     3 N7   O20  N9
CONECT      O20    1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H13    1 N7
END   
HET    8HG             33
HETNAM     8HG 2'-DEOXY-8-OXOGUANOSINE
FORMUL      8HG    C10 H13 N5 O5

RESIDUE   8HH     31
CONECT      C1     4 C    N    H1   H2
CONECT      C2     3 C3   N    N2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C6   C5   H4
CONECT      C8     3 C9   C12  C4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  N4   H7
CONECT      C12    3 C8   N4   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      N      3 C1   C2   H12
CONECT      N2     3 C2   N3   C5
CONECT      N3     2 N2   C6
CONECT      C6     3 C7   N3   H13
CONECT      C5     3 C7   N2   N1
CONECT      N1     2 C5   C4
CONECT      C4     3 C3   C8   N1
CONECT      N4     2 C11  C12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N
CONECT      H13    1 C6
END   
HET    8HH             31
HETNAM     8HH ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-am
HETNAM   2 8HH ine
FORMUL      8HH    C13 H13 N5

RESIDUE   8HI     81
CONECT      N1     3 C17  C16  HN1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C7   C3   C9
CONECT      C7     3 C6   C26  N
CONECT      C8     3 N    C9   C16
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 N1   C22  C18
CONECT      C20    3 C21  C19  S
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C7   C27  H26 H26A
CONECT      C28    4 C29  O3   C27  H28
CONECT      O5     2 C32  HO5
CONECT      C32    3 O5   O6   C31
CONECT      O6     1 C32
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  O4   C29  H30
CONECT      O4     2 C30  HO4
CONECT      C29    4 C28  C30  H29 H29A
CONECT      O3     2 C28  HO3
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    H1
CONECT      C      3 C5   C1   F
CONECT      F      1 C
CONECT      N      3 C7   C8   C23
CONECT      C23    4 C24  N    C25  H23
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C9     3 C6   C8   C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 N1   C8   O
CONECT      O      1 C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      S      4 C20  O1   O2   N2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N2     3 S    HN2 HN2A
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      HO5    1 O5
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT      HO4    1 O4
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HO3    1 O3
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    8HI             81
HETNAM     8HI (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-pheny
HETNAM   2 8HI l-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-
HETNAM   3 8HI dihydroxyheptanoic acid
FORMUL      8HI    C33 H36 F1 N3 O7 S1

RESIDUE   8HJ     21
CONECT      N1     3 C8   C9   H8
CONECT      C4     3 C5   C3   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C3
CONECT      C1     4 C2   C9   H2   H1
CONECT      C2     4 C1   C3   H4   H3
CONECT      C3     3 C4   C8   C2
CONECT      C9     3 N1   C1   O1
CONECT      O1     1 C9
CONECT      O2     2 C6   H9
CONECT      H8     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H4     1 C2
CONECT      H3     1 C2
CONECT      H9     1 O2
END   
HET    8HJ             21
HETNAM     8HJ 7-oxidanyl-3,4-dihydro-1~{H}-quinolin-2-one
FORMUL      8HJ    C9 H9 N1 O2

RESIDUE   8HK     26
CONECT      C2     3 C1   C3   H1
CONECT      C10    3 C11  S1   C3
CONECT      C12    3 C11  C1   H2
CONECT      O1     1 S1
CONECT      C4     3 C5   C1   C9
CONECT      C5     3 C4   N6   H3
CONECT      C8     3 C7   C9   H4
CONECT      C11    3 C10  C12  H5
CONECT      C1     3 C2   C12  C4
CONECT      C7     3 C8   N6   H6
CONECT      N3     3 S1   H7   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C10  O1   N3   O2
CONECT      C3     3 C2   C10  H10
CONECT      O2     1 S1
CONECT      N6     2 C5   C7
CONECT      H1     1 C2
CONECT      H2     1 C12
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 N3
CONECT      H8     1 N3
CONECT      H9     1 C9
CONECT      H10    1 C3
END   
HET    8HK             26
HETNAM     8HK 4-pyridin-3-ylbenzenesulfonamide
FORMUL      8HK    C11 H10 N2 O2 S1

RESIDUE   8HL     38
CONECT      C10    3 C09  C12  O11
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  C08  C16
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    3 C15  C07  C09
CONECT      C09    3 C10  C08 H091
CONECT      C12    3 C10  C13 H121
CONECT      C16    3 C15  O17  O18
CONECT      O11    2 C10 H111
CONECT      O14    2 C13 H141
CONECT      O17    2 C16  H1
CONECT      O18    1 C16
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H111    1 O11
CONECT     H141    1 O14
CONECT      H1     1 O17
END   
HET    8HL             38
HETNAM     8HL 2-heptyl-4,6-bis(oxidanyl)benzoic acid
FORMUL      8HL    C14 H20 O4

RESIDUE   8HM     60
CONECT      N1     3 C6   C2   C18
CONECT      C4     3 C3   N7   N5
CONECT      C6     3 N1   N5   O17
CONECT      C8     3 N7   N9   H1
CONECT      C13    4 C11  N14  H2   H3
CONECT      C15    4 C16  N14  H4   H5
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  O25
CONECT      C24    3 C23  C19  H8
CONECT      C26    4 O25  H9   H10  H11
CONECT      C28    4 C29  C33  C27  H12
CONECT      C23    3 C22  C24  H13
CONECT      C3     3 C4   C12  C2
CONECT      C12    3 C3   C11  C16
CONECT      C19    3 C20  C24  C18
CONECT      C11    3 C13  C12  S10
CONECT      C2     3 N1   C3   S10
CONECT      C16    4 C15  C12  H14  H15
CONECT      C29    4 C28  C30  H16  H17
CONECT      C33    4 C28  C32  H18  H19
CONECT      C30    4 C29  O31  H20  H21
CONECT      C32    4 C33  O31  H22  H23
CONECT      C18    4 N1   C19  H24  H25
CONECT      C27    4 C28  N14  H26  H27
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N14    3 C13  C15  C27
CONECT      O17    1 C6
CONECT      O31    2 C30  C32
CONECT      O25    2 C22  C26
CONECT      S10    2 C11  C2
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C23
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C27
CONECT      H27    1 C27
END   
HET    8HM             60
HETNAM     8HM 6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,1
HETNAM   2 8HM 0,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]tri
HETNAM   3 8HM azolo[1,5-c]pyrimidin-5(6H)-one
FORMUL      8HM    C24 H27 N5 O3 S1

RESIDUE   8HN     53
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C19  C4
CONECT      N6     3 C2   C21  H2
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   N1   N5
CONECT      C9     3 C11  N2   N1
CONECT      C10    3 C11  N3   H4
CONECT      C11    3 C9   C10  C12
CONECT      C12    2 C11  N4
CONECT      C13    4 C14  N5   H5   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  N5   C17  H11
CONECT      C19    4 C3   C20  H12  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    3 N6   C20  O2
CONECT      O2     1 C21
CONECT      C4     3 C3   C5   H16
CONECT      C5     3 C4   C    N
CONECT      C      3 C1   C5   H17
CONECT      N      3 C5   C6   H18
CONECT      C6     3 C7   N    N2
CONECT      N2     3 C9   C6   N3
CONECT      N3     2 C10  N2
CONECT      N4     1 C12
CONECT      N1     2 C8   C9
CONECT      N5     3 C8   C13  C16
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    3 C17  O1   O
CONECT      O1     1 C18
CONECT      O      2 C18  H21
CONECT      H1     1 C1
CONECT      H2     1 N6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C4
CONECT      H17    1 C
CONECT      H18    1 N
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 O
END   
HET    8HN             53
HETNAM     8HN 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1
HETNAM   2 8HN ~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]
HETNAM   3 8HN pyrrolidin-2-yl]ethanoic acid
FORMUL      8HN    C22 H21 N7 O3

RESIDUE   8HO     42
CONECT      C      4 C1   H1   H2   H3
CONECT      N      2 C2   C1
CONECT      O      2 C7   C10
CONECT      O3     1 C18
CONECT      C18    3 O3   O4   C17
CONECT      O4     2 C18  H4
CONECT      C17    4 C18  N1   H5   H6
CONECT      N1     3 C17  C16  H7
CONECT      C16    3 N1   O2   C2
CONECT      O2     1 C16
CONECT      C2     3 N    C16  C3
CONECT      C3     3 C2   O1   C4
CONECT      O1     2 C3   H8
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H10
CONECT      C7     3 O    C8   C6
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C4   C6   C1
CONECT      C1     3 C    N    C5
CONECT      C10    3 O    C15  C11
CONECT      C15    3 C10  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 O4
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 N1
CONECT      H8     1 O1
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C6
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C11
END   
HET    8HO             42
HETNAM     8HO 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carb
HETNAM   2 8HO onylamino]ethanoic acid
FORMUL      8HO    C19 H16 N2 O5

RESIDUE   8HP     40
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C24
CONECT      C6     4 C5   N7   H2   H3
CONECT      C8     3 N10  N7   O9
CONECT      C15    3 C16  C23  C14
CONECT      C17    4 C16  C18  H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    3 C20  C16  S22
CONECT      C24    3 C5   C25  H8
CONECT      C3     3 C4   C2   H9
CONECT      C25    3 C24  C2   H10
CONECT      C12    3 N13  N11  H11
CONECT      C16    3 C15  C17  C21
CONECT      C2     3 C3   C25  CL1
CONECT      C23    3 C15  N7   S22
CONECT      C14    3 C15  N13  N10
CONECT      C18    4 C17  C19  H12  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      N13    2 C12  C14
CONECT      N11    2 C12  N10
CONECT      N10    3 C8   C14  N11
CONECT      N7     3 C6   C8   C23
CONECT      O9     1 C8
CONECT      S22    2 C21  C23
CONECT      CL1    1 C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C3
CONECT      H10    1 C25
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
END   
HET    8HP             40
HETNAM     8HP 6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzo
HETNAM   2 8HP thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
FORMUL      8HP    C18 H15 Cl1 N4 O1 S1

RESIDUE   8HQ     21
CONECT      OAB    1 CA0
CONECT      OAA    2 CA0  HAA
CONECT      OAC    2 CAK  HOC
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  NAI  HAE
CONECT      CAF    3 CAG  CAK  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAD  CA0  CAM
CONECT      NAI    2 CAE  CAN
CONECT      CAK    3 OAC  CAF  CAN
CONECT      CAL    3 CAG  CAM  HAL
CONECT      CA0    3 OAB  OAA  CAH
CONECT      CAM    3 CAH  CAL  CAN
CONECT      CAN    3 NAI  CAK  CAM
CONECT      HAA    1 OAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HOC    1 OAC
END   
HET    8HQ             21
HETNAM     8HQ 8-hydroxyquinoline-4-carboxylic acid
FORMUL      8HQ    C10 H7 N1 O3

RESIDUE   8HR     55
CONECT      CAA    3 CAB  CAF  NAG
CONECT      CAB    3 CAA  CAC  CAJ
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  CAL
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAH    3 CAI  CAK  NAG
CONECT      CAI    3 CAH  CAJ  H4
CONECT      CAJ    3 CAB  CAI  CL1
CONECT      CAK    3 CAH  CAZ  CBD
CONECT      CAL    3 CAE  NAM  OAN
CONECT      CAO    4 CAP  NAM  H6   H7
CONECT      CAP    4 CAO  NAQ  H8   H9
CONECT      CAR    4 CAS  NAQ  H10  H11
CONECT      CAS    4 CAR  NAM  H12  H13
CONECT      CAT    3 NAQ  OAU  OAV
CONECT      CAW    4 CAX  OAV  H14  H15
CONECT      CAX    4 CAW  CAY  H16  H17
CONECT      CAY    4 CAX  H18  H19  H20
CONECT      CAZ    3 CAK  CBA  H21
CONECT      CBA    3 CAZ  CBB  H22
CONECT      CBB    3 CBA  CBC  H23
CONECT      CBC    3 CBB  CBD  H24
CONECT      CBD    3 CAK  CBC  H25
CONECT      NAG    2 CAA  CAH
CONECT      NAM    3 CAL  CAO  CAS
CONECT      NAQ    3 CAP  CAR  CAT
CONECT      OAN    1 CAL
CONECT      OAU    1 CAT
CONECT      OAV    2 CAT  CAW
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      CL1    1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAY
CONECT      H21    1 CAZ
CONECT      H22    1 CBA
CONECT      H23    1 CBB
CONECT      H24    1 CBC
CONECT      H25    1 CBD
END   
HET    8HR             55
HETNAM     8HR propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpi
HETNAM   2 8HR perazine-1-carboxylate
FORMUL      8HR    C24 H24 Cl1 N3 O3

RESIDUE   8HS     31
CONECT      C14    4 C12  H1   H2   H3
CONECT      C12    4 C14  C13  O11  O15
CONECT      C13    4 C12  H4   H5   H6
CONECT      C02    3 C03  N16  O01
CONECT      C03    4 C02  C04  O15  H7
CONECT      C04    4 C03  C05  O11  H8
CONECT      C05    4 C04  O06  H9   H10
CONECT      N16    3 C02  O17  H11
CONECT      O01    1 C02
CONECT      O06    2 C05  P07
CONECT      O08    2 P07  H12
CONECT      O09    1 P07
CONECT      O10    2 P07  H13
CONECT      O11    2 C12  C04
CONECT      O15    2 C12  C03
CONECT      O17    2 N16  H14
CONECT      P07    4 O06  O08  O09  O10
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 N16
xxCONECT      H12    1 O08
xxCONECT      H13    1 O10
CONECT      H14    1 O17
END   
HET    8HS             31
HETNAM     8HS [(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan
HETNAM   2 8HS -4-yl]methyl dihydrogen phosphate
FORMUL      8HS    C7 H14 N1 O8 P1

RESIDUE   8HT     59
CONECT      C23    3 C22  C24  H1
CONECT      C22    3 C23  C21  H2
CONECT      C24    3 C23  C25  H3
CONECT      C30    3 C31  C29  H4
CONECT      C31    3 C30  C32  H5
CONECT      C21    3 C22  C20  H6
CONECT      C25    3 C24  C20  H7
CONECT      C16    3 C15  C17  H8
CONECT      C18    3 C19  C17  H9
CONECT      C15    3 C16  C14  H10
CONECT      C19    3 C18  C14  H11
CONECT      C29    3 C30  C28  H12
CONECT      C32    3 C31  C33  H13
CONECT      C20    3 C21  C25  C17
CONECT      C17    3 C16  C18  C20
CONECT      C14    3 C15  C19  C12
CONECT      C28    3 C29  C33  N27
CONECT      C33    3 C32  C28  N34
CONECT      C26    3 C9   N27  N34
CONECT      C12    3 C14  N11  O13
CONECT      C3     3 C2   N4   N5
CONECT      C2     4 C3   H14  H15  F1
CONECT      C7     4 C8   C6   H17  H18
CONECT      C8     4 C7   C9   H19  H20
CONECT      C6     4 C7   N5   H21  H22
CONECT      C9     4 C26  C8   N11  H23
CONECT      N27    3 C28  C26  H24
CONECT      N4     2 C3   H25
CONECT      N34    2 C33  C26
CONECT      N11    3 C12  C9   H27
CONECT      N5     3 C3   C6   H28
CONECT      O13    1 C12
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C21
CONECT      H7     1 C25
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C29
CONECT      H13    1 C32
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C9
CONECT      H24    1 N27
CONECT      H25    1 N4
CONECT      H27    1 N11
CONECT      H28    1 N5
CONECT      F1     1 C2
END   
HET    8HT             59
HETNAM     8HT ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluorany
HETNAM   2 8HT lethanimidoylamino)butyl]-4-phenyl-benzamide
FORMUL      8HT    C26 H26 F1 N5 O1

RESIDUE   8HV     57
CONECT      N1     3 C13  C12  H1
CONECT      C4     4 C5   N    H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   C9   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   N    H9   H10
CONECT      C10    3 C11  C9   H11
CONECT      C13    3 N1   N2   O2
CONECT      C15    3 C20  C16  C14
CONECT      C17    3 C18  C16  H12
CONECT      C20    3 C15  C21  C19
CONECT      C21    3 C20  N2   H13
CONECT      C22    3 C12  C23  H14
CONECT      F      1 C18
CONECT      C18    3 C17  F    C19
CONECT      C16    3 C15  C17  H15
CONECT      C19    3 C20  C18  H16
CONECT      C14    3 C15  N2   H17
CONECT      N2     3 C13  C21  C14
CONECT      O2     1 C13
CONECT      C12    3 N1   C22  C11
CONECT      C11    3 C10  C12  H18
CONECT      C23    3 C22  C9   H19
CONECT      C9     3 C6   C10  C23
CONECT      N      3 C4   C8   C3
CONECT      C3     3 N    O1   C1
CONECT      O1     1 C3
CONECT      C1     4 C3   O    C2   C
CONECT      O      2 C1   H20
CONECT      C2     4 C1   H21  H22  H23
CONECT      C      4 C1   H24  H25  H26
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C14
CONECT      H18    1 C11
CONECT      H19    1 C23
CONECT      H20    1 O
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
END   
HET    8HV             57
HETNAM     8HV 5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin
HETNAM   2 8HV -4-yl]phenyl}-2H-isoindole-2-carboxamide
FORMUL      8HV    C24 H26 F1 N3 O3

RESIDUE   8HW     61
CONECT      F1     1 C19
CONECT      C19    3 F1   C20  C2
CONECT      C20    3 C19  C21  H1
CONECT      C21    3 C20  C22  C
CONECT      C22    4 C21  N    H2   H3
CONECT      N      3 C22  C23  H4
CONECT      C23    4 N    C24  H6   H7
CONECT      C24    3 C23  O3   C25
CONECT      O3     1 C24
CONECT      C25    4 C24  C26  H8   H9
CONECT      C26    3 C25  O4   O5
CONECT      O4     1 C26
CONECT      O5     2 C26  H10
CONECT      C2     3 C19  C1   O
CONECT      C1     3 C2   C    H11
CONECT      C      3 C21  C1   F
CONECT      F      1 C
CONECT      O      2 C2   C3
CONECT      C3     4 O    C4   H12  H13
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H14  H15  H16
CONECT      C7     3 C5   C16  C8
CONECT      C16    3 C7   C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C4   C17  H19
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  H20
CONECT      C10    3 C9   C11  O2
CONECT      C11    3 C10  C14  O1
CONECT      C14    3 C11  C15  H21
CONECT      C15    3 C8   C14  H22
CONECT      O2     2 C10  C13
CONECT      C13    4 O2   C12  H23  H24
CONECT      C12    4 C13  O1   H25  H26
CONECT      O1     2 C11  C12
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 N
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C9
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C12
CONECT      H26    1 C12
END   
HET    8HW             61
HETNAM     8HW 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-p
HETNAM   2 8HW henyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-
HETNAM   3 8HW oxidanylidene-butanoic acid
FORMUL      8HW    C27 H25 F2 N1 O6

RESIDUE   8HX     16
CONECT      N1     3 C2   C6   HAC
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   O8   N9
CONECT      O8     2 C8   HAA
CONECT      N9     3 C4   C8   HAB
CONECT      HAC    1 N1
CONECT      H1     1 N3
CONECT      HAA    1 O8
CONECT      HAB    1 N9
END   
HET    8HX             16
HETSYN     8HX 8-hydroxyxanthine
HETNAM     8HX 8-hydroxy-3,9-dihydro-1H-purine-2,6-dione
FORMUL      8HX    C5 H4 N4 O3

RESIDUE   8HY     53
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   C4   O1
CONECT      C8     4 N1   C9   H4   H5
CONECT      C10    4 C9   C11  H6   H7
CONECT      C13    3 C14  C12  H8
CONECT      C15    3 C16  C14  H9
CONECT      C17    3 N2   C18  H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C24    3 N2   C23  H14
CONECT      O1     1 C7
CONECT      C9     4 C8   C10  H15  H16
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C15  C11  H17
CONECT      C14    3 C13  C15  H18
CONECT      C12    3 C13  C11  H19
CONECT      C3     3 C4   C2   H20
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   C    H22
CONECT      C      3 N    O    N2
CONECT      O      1 C
CONECT      N2     3 C17  C24  C
CONECT      C23    3 C22  C24  C18
CONECT      C18    3 C17  C23  C19
CONECT      C19    3 C20  C18  H23
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C12
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 N
CONECT      H23    1 C19
END   
HET    8HY             53
HETNAM     8HY N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-
HETNAM   2 8HY carboxamide
FORMUL      8HY    C25 H23 N3 O2

RESIDUE   8HZ     44
CONECT      C1     3 C2   N1   N
CONECT      C2     3 C1   C6   C3
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C2   C5   H2
CONECT      C7     3 C8   C    N1
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C13  H4
CONECT      C11    3 C8   C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C14    3 C15  C17  N2
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C14  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  C16
CONECT      C20    4 C19  H10  H11  H12
CONECT      O      2 C13  H13
CONECT      C13    3 C10  C12  O
CONECT      C      3 C7   N2   N
CONECT      N2     3 C14  C    H14
CONECT      C16    3 C15  C19  H15
CONECT      N1     2 C1   C7
CONECT      N      3 C1   C    C4
CONECT      C4     3 C5   N    H17
CONECT      C3     4 C2   H18  H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 O
CONECT      H14    1 N2
CONECT      H15    1 C16
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C3
END   
HET    8HZ             44
HETNAM     8HZ 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyri
HETNAM   2 8HZ din-2-yl]phenol
FORMUL      8HZ    C21 H19 N3 O1

RESIDUE   8I0     98
CONECT      C1     3 C8   N2   O5
CONECT      C10    3 C33  C6   H1
CONECT      C11    4 C12  C30  N10  H2
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  N13  H3   H4
CONECT      C14    4 C15  C34  N13  H5
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  C34  H6
CONECT      C17    4 C19  C8   N16  H7
CONECT      C18    4 C16  C23  C25  C34
CONECT      C19    4 C17  C20  H8   H9
CONECT      C2     3 C3   C33  C4
CONECT      C20    4 C19  C21  C24  H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  N23  H13  H14
CONECT      C23    4 C18  H15  H16  H17
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C18  H18  H19  H20
CONECT      C26    4 C30  H21  H22  H23
CONECT      C27    4 C7   H24  H25  H26
CONECT      C28    4 C7   H27  H28  H29
CONECT      C29    4 C7   H30  H31  H32
CONECT      C3     4 C2   N2   H33  H34
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H35  H36  H37
CONECT      C32    4 C30  H38  H39  H40
CONECT      C33    3 C10  C2   H41
CONECT      C34    4 C14  C16  C18  H42
CONECT      C4     3 C2   C5   H43
CONECT      C5     3 C4   C6   H44
CONECT      C6     3 C10  C5   H45
CONECT      C7     4 C27  C28  C29  N8
CONECT      C8     4 C1   C17  O1   H46
CONECT      C9     3 N10  N8   O29
CONECT      N10    3 C11  C9   H47
CONECT      N13    3 C12  C13  C14
CONECT      N16    3 C15  C17  H48
CONECT      N2     3 C1   C3   H49
CONECT      N23    3 C22  C24  H50
CONECT      N8     3 C7   C9   H51
CONECT      O1     2 C8   H52
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O5     1 C1
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C33
CONECT      H42    1 C34
CONECT      H43    1 C4
CONECT      H44    1 C5
CONECT      H45    1 C6
CONECT      H46    1 C8
CONECT      H47    1 N10
CONECT      H48    1 N16
CONECT      H49    1 N2
CONECT      H50    1 N23
CONECT      H51    1 N8
CONECT      H52    1 O1
END   
HET    8I0             98
HETNAM     8I0 (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1
HETNAM   2 8I0 -[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-buty
HETNAM   3 8I0 lcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo
HETNAM   4 8I0 [3.1.0]hexane-2-carboxamide
FORMUL      8I0    C34 H52 N6 O6

RESIDUE   8I1     63
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C13
CONECT      N2     2 C10  C11
CONECT      O2     2 C13  C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C8   HN3 HN3A
CONECT      O3     2 C17  C20
CONECT      C4     3 C3   C5   C11
CONECT      N4     2 C18  C19
CONECT      C5     3 C4   C6   C9
CONECT      N5     3 C21  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N1   C6   C15
CONECT      C8     3 N1   N3   C9
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N2   C4   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   O2   C12
CONECT      C14    4 O2   H14 H14A H14B
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O3   C16  C18
CONECT      C18    3 N4   C17  H18
CONECT      C19    3 N4   C15  H19
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    4 N5   C20  C22  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8I1             63
HETNAM     8I1 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,
HETNAM   2 8I1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
FORMUL      8I1    C28 H27 N5 O3

RESIDUE   8I2    170
CONECT      C1     4 C2   H1   H2   H3
CONECT      C12    4 C14  C71  O11  H4
CONECT      C14    3 C12  N16  O15
CONECT      C17    4 C19  C66  N16  H5
CONECT      C19    3 C17  O20  O21
CONECT      C2     4 C1   C4   O41  H6
CONECT      C22    4 C24  C65  O21  H7
CONECT      C24    3 C22  N26  O25
CONECT      C27    4 C29  C60  N26  H8
CONECT      C29    3 C27  O30  O31
CONECT      C32    4 C34  C47  O31  H9
CONECT      C34    3 C32  N36  O35
CONECT      C37    4 C39  C42  N36  H10
CONECT      C39    3 C37  O40  O41
CONECT      C4     3 C2   N6   O5
CONECT      C42    4 C37  C43  H11  H12
CONECT      C43    4 C42  C44  C45  H13
CONECT      C44    4 C43  H14  H15  H16
CONECT      C45    4 C43  H17  H18  H19
CONECT      C46    4 N36  H20  H21  H22
CONECT      C47    4 C32  C48  H23  H24
CONECT      C48    3 C47  C49  C53
CONECT      C49    3 C48  C50  H25
CONECT      C50    3 C49  C51  H26
CONECT      C51    3 C50  C52  N54
CONECT      C52    3 C51  C53  H27
CONECT      C53    3 C48  C52  H28
CONECT      C55    4 C56  N54  H29  H30
CONECT      C56    4 C55  O57  H31  H32
CONECT      C58    4 C59  O57  H33  H34
CONECT      C59    4 C58  N54  H35  H36
CONECT      C60    4 C27  C61  H37  H38
CONECT      C61    4 C60  C62  C63  H39
CONECT      C62    4 C61  H40  H41  H42
CONECT      C63    4 C61  H43  H44  H45
CONECT      C64    4 N26  H46  H47  H48
CONECT      C65    4 C22  H49  H50  H51
CONECT      C66    4 C17  C67  H52  H53
CONECT      C67    4 C66  C68  C69  H54
CONECT      C68    4 C67  H55  H56  H57
CONECT      C69    4 C67  H58  H59  H60
CONECT      C7     4 C84  C9   N6   H61
CONECT      C70    4 N16  H62  H63  H64
CONECT      C71    4 C12  C72  H65  H66
CONECT      C72    3 C71  C73  C77
CONECT      C73    3 C72  C74  H67
CONECT      C74    3 C73  C75  H68
CONECT      C75    3 C74  C76  N78
CONECT      C76    3 C75  C77  H69
CONECT      C77    3 C72  C76  H70
CONECT      C79    4 C80  N78  H71  H72
CONECT      C80    4 C79  O81  H73  H74
CONECT      C82    4 C83  O81  H75  H76
CONECT      C83    4 C82  N78  H77  H78
CONECT      C84    4 C7   C85  H79  H80
CONECT      C85    4 C84  C86  C87  H81
CONECT      C86    4 C85  H82  H83  H84
CONECT      C87    4 C85  H85  H86  H87
CONECT      C88    4 N6   H88  H89  H90
CONECT      C9     3 C7   O10  O11
CONECT      N16    3 C14  C17  C70
CONECT      N26    3 C24  C27  C64
CONECT      N36    3 C34  C37  C46
CONECT      N54    3 C51  C55  C59
CONECT      N6     3 C4   C7   C88
CONECT      N78    3 C75  C79  C83
CONECT      O10    1 C9
CONECT      O11    2 C12  C9
CONECT      O15    1 C14
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      O25    1 C24
CONECT      O30    1 C29
CONECT      O31    2 C29  C32
CONECT      O35    1 C34
CONECT      O40    1 C39
CONECT      O41    2 C2   C39
CONECT      O5     1 C4
CONECT      O57    2 C56  C58
CONECT      O81    2 C80  C82
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 C2
CONECT      H7     1 C22
CONECT      H8     1 C27
CONECT      H9     1 C32
CONECT      H10    1 C37
CONECT      H11    1 C42
CONECT      H12    1 C42
CONECT      H13    1 C43
CONECT      H14    1 C44
CONECT      H15    1 C44
CONECT      H16    1 C44
CONECT      H17    1 C45
CONECT      H18    1 C45
CONECT      H19    1 C45
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 C47
CONECT      H24    1 C47
CONECT      H25    1 C49
CONECT      H26    1 C50
CONECT      H27    1 C52
CONECT      H28    1 C53
CONECT      H29    1 C55
CONECT      H30    1 C55
CONECT      H31    1 C56
CONECT      H32    1 C56
CONECT      H33    1 C58
CONECT      H34    1 C58
CONECT      H35    1 C59
CONECT      H36    1 C59
CONECT      H37    1 C60
CONECT      H38    1 C60
CONECT      H39    1 C61
CONECT      H40    1 C62
CONECT      H41    1 C62
CONECT      H42    1 C62
CONECT      H43    1 C63
CONECT      H44    1 C63
CONECT      H45    1 C63
CONECT      H46    1 C64
CONECT      H47    1 C64
CONECT      H48    1 C64
CONECT      H49    1 C65
CONECT      H50    1 C65
CONECT      H51    1 C65
CONECT      H52    1 C66
CONECT      H53    1 C66
CONECT      H54    1 C67
CONECT      H55    1 C68
CONECT      H56    1 C68
CONECT      H57    1 C68
CONECT      H58    1 C69
CONECT      H59    1 C69
CONECT      H60    1 C69
CONECT      H61    1 C7
CONECT      H62    1 C70
CONECT      H63    1 C70
CONECT      H64    1 C70
CONECT      H65    1 C71
CONECT      H66    1 C71
CONECT      H67    1 C73
CONECT      H68    1 C74
CONECT      H69    1 C76
CONECT      H70    1 C77
CONECT      H71    1 C79
CONECT      H72    1 C79
CONECT      H73    1 C80
CONECT      H74    1 C80
CONECT      H75    1 C82
CONECT      H76    1 C82
CONECT      H77    1 C83
CONECT      H78    1 C83
CONECT      H79    1 C84
CONECT      H80    1 C84
CONECT      H81    1 C85
CONECT      H82    1 C86
CONECT      H83    1 C86
CONECT      H84    1 C86
CONECT      H85    1 C87
CONECT      H86    1 C87
CONECT      H87    1 C87
CONECT      H88    1 C88
CONECT      H89    1 C88
CONECT      H90    1 C88
END   
HET    8I2            170
HETNAM     8I2 (3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-
HETNAM   2 8I2 4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylp
HETNAM   3 8I2 ropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13
HETNAM   4 8I2 ,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,1
HETNAM   5 8I2 1,14,17,20,23-octone
FORMUL      8I2    C60 H90 N6 O14

RESIDUE   8I4     26
CONECT      C3     4 O3   C2   C4   H3
CONECT      C5     4 C6   C4   C7   H5
CONECT      C6     3 C5   O6B  O6A
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C1     4 C2   C7   H1   O1
CONECT      C2     4 C3   C1   O2   H2
CONECT      C4     4 C3   C5   O4   H4
CONECT      C7     4 C5   C1   H7   O7
CONECT      O2     2 C2   HO2
CONECT      O6B    2 C6  HO6B
CONECT      O6A    1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT     HO6B    1 O6B
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
CONECT      O7     2 C7   HO7
CONECT      HO7    1 O7
END   
HET    8I4             26
HETSYN     8I4 (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxi
HETSYN   2 8I4 danyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)e
HETSYN   3 8I4 thyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
HETNAM     8I4 (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1
HETNAM   2 8I4 -carboxylic acid
FORMUL      8I4    C7 H12 O7

RESIDUE   8I5     91
CONECT      C6     4 C5   N6   H1   H2
CONECT      C14    4 C15  C13  O14  H3
CONECT      C15    4 C14  C16  O18  H4
CONECT      C16    4 C15  C17  O16  H5
CONECT      C10    4 O1   C11  C9   H6
CONECT      O11    2 C13  C11
CONECT      C12    4 C11  C7   O12  H7
CONECT      C13    4 C14  O11  O16  H8
CONECT      O1     2 C10  C1
CONECT      CH3    4 N9   H9   H10  H11
CONECT      C1     4 O1   C2   O5   H12
CONECT      C11    4 C10  O11  C12  H13
CONECT      C17    4 C16  O17  H14  H15
CONECT      C18    4 C19  O18  O22  H16
CONECT      C19    4 C18  C20  N23  H17
CONECT      C2     4 C1   C3   N2   H18
CONECT      C20    4 C19  C21  O20  H19
CONECT      C21    4 C20  C22  O21  H20
CONECT      C22    4 C21  C23  O22  H21
CONECT      C23    4 C22  N19  H22  H23
CONECT      C3     4 C2   C4   O3   H24
CONECT      C4     4 C3   C5   O4   H25
CONECT      C5     4 C6   C4   O5   H26
CONECT      C7     4 C12  C8   N7   H27
CONECT      C8     4 C7   C9   H28  H29
CONECT      C9     4 C10  C8   N9   H30
CONECT      N19    3 C23  H31  H32
CONECT      N2     3 C2   H34  H35
CONECT      N23    3 C19  H37  H38
CONECT      N6     3 C6   H40  H41
CONECT      N7     3 C7   H43  H44
CONECT      N9     3 CH3  C9   H46
CONECT      O12    2 C12  H48
CONECT      O14    2 C14  H49
CONECT      O16    2 C16  C13
CONECT      O17    2 C17  H50
CONECT      O18    2 C15  C18
CONECT      O20    2 C20  H51
CONECT      O21    2 C21  H52
CONECT      O22    2 C18  C22
CONECT      O3     2 C3   H53
CONECT      O4     2 C4   H54
CONECT      O5     2 C1   C5
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 CH3
CONECT      H10    1 CH3
CONECT      H11    1 CH3
CONECT      H12    1 C1
CONECT      H13    1 C11
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C2
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 N19
CONECT      H32    1 N19
CONECT      H34    1 N2
CONECT      H35    1 N2
CONECT      H37    1 N23
CONECT      H38    1 N23
CONECT      H40    1 N6
CONECT      H41    1 N6
CONECT      H43    1 N7
CONECT      H44    1 N7
CONECT      H46    1 N9
CONECT      H48    1 O12
CONECT      H49    1 O14
CONECT      H50    1 O17
CONECT      H51    1 O20
CONECT      H52    1 O21
CONECT      H53    1 O3
CONECT      H54    1 O4
END   
HET    8I5             91
HETNAM     8I5 3N methyl nemycin B
FORMUL      8I5    C24 H48 N6 O13

RESIDUE   8I6     44
CONECT      C10    3 C17  C09  C11
CONECT      C15    3 C17  C14  O16
CONECT      C17    3 C10  C15  C18
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C10  C08 H092 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C14  O13
CONECT      C14    3 C15  C12 H141
CONECT      C18    3 C17  O19  O20
CONECT      O13    2 C12 H131
CONECT      O16    2 C15 H161
CONECT      O19    1 C18
CONECT      O20    2 C18  H1
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H131    1 O13
CONECT     H161    1 O16
CONECT      H1     1 O20
END   
HET    8I6             44
HETNAM     8I6 2-nonyl-4,6-bis(oxidanyl)benzoic acid
FORMUL      8I6    C16 H24 O4

RESIDUE   8I7     79
CONECT      C1     4 C2   C9   H1   H2
CONECT      C11    4 C12  C30  N10  H3
CONECT      C12    3 C11  N13  O33
CONECT      C13    4 C16  N13  H4   H5
CONECT      C14    4 C15  C34  N13  H6
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 C13  C18  C34  H7
CONECT      C17    4 C19  C8   N16  H8
CONECT      C18    4 C16  C23  C25  C34
CONECT      C19    4 C17  C20  H9   H10
CONECT      C2     4 C1   C3   C4   H11
CONECT      C20    4 C19  C21  C24  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  N23  H15  H16
CONECT      C23    4 C18  H17  H18  H19
CONECT      C24    3 C20  N23  O26
CONECT      C25    4 C18  H20  H21  H22
CONECT      C26    4 C30  H23  H24  H25
CONECT      C3     4 C2   H26  H27  H28
CONECT      C30    4 C11  C26  C31  C32
CONECT      C31    4 C30  H29  H30  H31
CONECT      C32    4 C30  H32  H33  H34
CONECT      C34    4 C14  C16  C18  H35
CONECT      C4     4 C2   H36  H37  H38
CONECT      C8     4 C17  O9   H39  H40
CONECT      C9     3 C1   N10  O29
CONECT      N10    3 C11  C9   H41
CONECT      N13    3 C12  C13  C14
CONECT      N16    3 C15  C17  H42
CONECT      N23    3 C22  C24  H43
CONECT      O26    1 C24
CONECT      O29    1 C9
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O9     2 C8   H44
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 C4
CONECT      H37    1 C4
CONECT      H38    1 C4
CONECT      H39    1 C8
CONECT      H40    1 C8
CONECT      H41    1 N10
CONECT      H42    1 N16
CONECT      H43    1 N23
CONECT      H44    1 O9
END   
HET    8I7             79
HETNAM     8I7 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-
HETNAM   2 8I7 yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbut
HETNAM   3 8I7 anoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
FORMUL      8I7    C26 H44 N4 O5

RESIDUE   8I8    175
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     3 C5   N6   H3
CONECT      C7     4 C8   C12  N7   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C10    4 C11  C9   O1   H7
CONECT      C13    4 C14  O11  O16  H8
CONECT      C15    4 C14  C16  O18  H9
CONECT      C17    4 C16  O17  H10  H11
CONECT      C20    4 C21  C19  O20  H12
CONECT      C21    4 C20  C22  O21  H13
CONECT      C22    3 C21  C23  O22
CONECT      C      4 O    CH3  N9   S1P
CONECT      O      2 C    H14
CONECT      CH3    4 C    H15  H16  H17
CONECT      C1     4 C2   O1   O5   H18
CONECT      C11    4 C10  C12  O11  H19
CONECT      C12    4 C7   C11  O12  H20
CONECT      C14    4 C13  C15  O14  H21
CONECT      C16    4 C15  C17  O16  H22
CONECT      C18    4 C19  O18  O22  H23
CONECT      C19    4 C20  C18  N23  H24
CONECT      C1B    4 C2B  N9A  O4B  H25
CONECT      C2     4 C1   C3   N2   H26
CONECT      C23    3 C22  N19  H27
CONECT      C2A    3 N1A  N3A  H28
CONECT      C2B    4 C1B  C3B  O2B  H29
CONECT      C2P    4 C3P  S1P  H30  H31
CONECT      C3     4 C4   C2   O3   H32
CONECT      C3B    4 C2B  C4B  O3B  H33
CONECT      C3P    4 C2P  N4P  H34  H35
CONECT      C4A    3 C5A  N3A  N9A
CONECT      C4B    4 C3B  C5B  O4B  H36
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H37  H38
CONECT      C5P    4 C6P  N4P  O5P  H39
CONECT      C6A    3 C5A  N1A  N6A
CONECT      C6P    4 C5P  C7P  H40  H41
CONECT      C7P    4 C6P  N8P  H42  H43
CONECT      C8A    3 N7A  N9A  H44
CONECT      C9     4 C8   C10  N9   H45
CONECT      C9P    3 CAP  N8P  O9P
CONECT      CAP    4 C9P  CBP  OAP  H46
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 CBP  O6A  H47  H48
CONECT      CDP    4 CBP  H49  H50  H51
CONECT      CEP    4 CBP  H52  H53  H54
CONECT      N19    3 C23  H55  H56
CONECT      N1A    2 C2A  C6A
CONECT      N2     3 C2   H57  H58
CONECT      N23    3 C19  H60  H61
CONECT      N3A    2 C2A  C4A
CONECT      N4P    3 C3P  C5P  H63
CONECT      N6     2 C6   H65
CONECT      N6A    3 C6A  H66  H67
CONECT      N7     3 C7   H68  H69
CONECT      N7A    2 C5A  C8A
CONECT      N8P    3 C7P  C9P  H71
CONECT      N9     3 C    C9   H72
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O1     2 C10  C1
CONECT      O11    2 C13  C11
CONECT      O12    2 C12  H74
CONECT      O14    2 C14  H75
CONECT      O16    2 C13  C16
CONECT      O17    2 C17  H76
CONECT      O18    2 C15  C18
CONECT      O1A    2 P1A  H77
CONECT      O20    2 C20  H78
CONECT      O21    2 C21  H79
CONECT      O22    2 C22  C18
CONECT      O2A    1 P1A
CONECT      O2B    2 C2B  H80
CONECT      O3     2 C3   H81
CONECT      O3A    2 P1A  P2A
CONECT      O3B    2 C3B  P3B
CONECT      O4     2 C4   H82
CONECT      O4A    1 P2A
CONECT      O4B    2 C1B  C4B
CONECT      O5     2 C5   C1
CONECT      O5A    2 P2A  H83
CONECT      O5B    2 C5B  P1A
CONECT      O5P    2 C5P  H84
CONECT      O6A    2 CCP  P2A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  H85
CONECT      O9A    2 P3B  H86
CONECT      O9P    1 C9P
CONECT      OAP    2 CAP  H87
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      S1P    2 C    C2P
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 O
CONECT      H15    1 CH3
CONECT      H16    1 CH3
CONECT      H17    1 CH3
CONECT      H18    1 C1
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C1B
CONECT      H26    1 C2
CONECT      H27    1 C23
CONECT      H28    1 C2A
CONECT      H29    1 C2B
CONECT      H30    1 C2P
CONECT      H31    1 C2P
CONECT      H32    1 C3
CONECT      H33    1 C3B
CONECT      H34    1 C3P
CONECT      H35    1 C3P
CONECT      H36    1 C4B
CONECT      H37    1 C5B
CONECT      H38    1 C5B
CONECT      H39    1 C5P
CONECT      H40    1 C6P
CONECT      H41    1 C6P
CONECT      H42    1 C7P
CONECT      H43    1 C7P
CONECT      H44    1 C8A
CONECT      H45    1 C9
CONECT      H46    1 CAP
CONECT      H47    1 CCP
CONECT      H48    1 CCP
CONECT      H49    1 CDP
CONECT      H50    1 CDP
CONECT      H51    1 CDP
CONECT      H52    1 CEP
CONECT      H53    1 CEP
CONECT      H54    1 CEP
CONECT      H55    1 N19
CONECT      H56    1 N19
CONECT      H57    1 N2
CONECT      H58    1 N2
CONECT      H60    1 N23
CONECT      H61    1 N23
CONECT      H63    1 N4P
CONECT      H65    1 N6
CONECT      H66    1 N6A
CONECT      H67    1 N6A
CONECT      H68    1 N7
CONECT      H69    1 N7
CONECT      H71    1 N8P
CONECT      H72    1 N9
CONECT      H74    1 O12
CONECT      H75    1 O14
CONECT      H76    1 O17
xxCONECT      H77    1 O1A
CONECT      H78    1 O20
CONECT      H79    1 O21
CONECT      H80    1 O2B
CONECT      H81    1 O3
CONECT      H82    1 O4
xxCONECT      H83    1 O5A
CONECT      H84    1 O5P
xxCONECT      H85    1 O8A
xxCONECT      H86    1 O9A
CONECT      H87    1 OAP
END   
HET    8I8            175
HETNAM     8I8 [[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 8I8 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{
HETNAM   3 8I8 R})-4-[[(3~{S})-3-[2-[(1~{S})-1-[[(1~{S},2~{R},3~{R},4~
HETNAM   4 8I8 {S},5~{R})-5-azanyl-3-[(4~{S},5~{R})-4-[(2~{S},3~{R},4~
HETNAM   5 8I8 {R},5~{S},6~{E})-3-azanyl-6-(azanylmethylidene)-4,5-bis
HETNAM   6 8I8 (oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-ox
HETNAM   7 8I8 olan-2-yl]oxy-2-[(2~{S},3~{R},4~{R},5~{S})-3-azanyl-6-(
HETNAM   8 8I8 iminomethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-
HETNAM   9 8I8 cyclohexyl]amino]-1-oxidanyl-ethyl]sulfanylethylamino]-
HETNAM  10 8I8 3-oxidanyl-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxid
HETNAM  11 8I8 anylidene-butyl] hydrogen phosphate
FORMUL      8I8    C46 H82 N13 O30 P3 S

RESIDUE   8I9    122
CONECT      C20    4 C21  C14  O62 H201
CONECT      C21    4 C20  O22 H212 H211
CONECT      C28    4 C29  O27 H282 H281
CONECT      C02    3 C07  N01  N03
CONECT      C04    3 N03  N05 H041
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 N08  N10 H091
CONECT      C11    4 C12  N10  O62 H111
CONECT      C12    4 C11  C14  O13 H121
CONECT      C14    4 C20  C12  O15 H141
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H303 H301 H302
CONECT      C31    4 C29 H313 H311 H312
CONECT      C32    4 C29  C34  O33 H321
CONECT      C34    3 C32  N35  O58
CONECT      C36    4 C37  N35 H361 H362
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    3 C37  N39  O57
CONECT      C40    4 C41  N39 H401 H402
CONECT      C41    4 C40  S42 H412 H411
CONECT      C43    3 C44  O56  S42
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H492 H491
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53  C55 H542 H541
CONECT      C55    4 C54 H552 H553 H551
CONECT      N01    3 C02 H011 H012
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N08    2 C07  C09
CONECT      N10    3 C06  C09  C11
CONECT      N35    3 C34  C36 H351
CONECT      N39    3 C38  C40 H391
CONECT      O13    2 C12 H131
CONECT      O15    2 C14  P16
CONECT      O17    2 P16  H1
CONECT      O18    1 P16
CONECT      O19    2 P16  H2
CONECT      O22    2 C21  P23
CONECT      O24    2 P23  P25
CONECT      O26    2 P25  H3
CONECT      O27    2 C28  P25
CONECT      O33    2 C32 H331
CONECT      O56    1 C43
CONECT      O57    1 C38
CONECT      O58    1 C34
CONECT      O59    1 P25
CONECT      O60    2 P23  H4
CONECT      O61    1 P23
CONECT      O62    2 C20  C11
CONECT      P16    4 O15  O17  O18  O19
CONECT      P23    4 O22  O24  O60  O61
CONECT      P25    4 O24  O26  O27  O59
CONECT      S42    2 C41  C43
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H041    1 C04
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H551    1 C55
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H351    1 N35
CONECT     H391    1 N39
CONECT     H131    1 O13
xxCONECT      H1     1 O17
xxCONECT      H2     1 O19
xxCONECT      H3     1 O26
CONECT     H331    1 O33
xxCONECT      H4     1 O60
END   
HET    8I9            122
HETNAM     8I9 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(
HETNAM   2 8I9 6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-y
HETNAM   3 8I9 l]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]o
HETNAM   4 8I9 xy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamin
HETNAM   5 8I9 o]ethyl] tridecanethioate
FORMUL      8I9    C34 H60 N7 O17 P3 S1

RESIDUE   8IB     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O1   O2
CONECT      O1     2 C7   H5
CONECT      O2     1 C7
CONECT      O3     2 C4   H4
CONECT      C8     3 C3   O4   O5
CONECT      O4     1 C8
CONECT      O5     2 C8   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H5     1 O1
CONECT      H4     1 O3
CONECT      H6     1 O5
END   
HET    8IB             19
HETSYN     8IB 2-oxidanylterephthalic acid; 2-hydroxybenzene-1,4-dicar
HETSYN   2 8IB boxylic acid; 2-hydroxyterephthalate
HETNAM     8IB 2-Hydroxyterephthalic acid
FORMUL      8IB    C8 H6 O5

RESIDUE   8ID     72
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1'
CONECT      C1'    4 N1N  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PN
CONECT      PN     4 O5'  O1N  O2N  OPP
CONECT      O1N    2 PN  HO1N
CONECT      O2N    1 PN
CONECT      OPP    2 PN   PA
CONECT      PA     4 OPP  O1A  O2A  O5B
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  I8A  N7A
CONECT      I8A    1 C8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1N    1 O1N
xxCONECT     HO1A    1 O1A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    8ID             72
HETSYN     8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R
HETSYN   2 8ID ,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDRO
HETSYN   3 8ID XYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}
HETSYN   4 8ID (HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDRO
HETSYN   5 8ID FURAN-2-YL]PYRIDINIUM
HETNAM     8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE
FORMUL      8ID    C21 H27 I1 N7 O14 P2 1+

RESIDUE   8IE     41
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C19  S16
CONECT      C17    3 C18  S16  H2
CONECT      C22    3 C23  N21  N24
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  C03  C07  H6
CONECT      C03    4 C02  N04  H7   H8
CONECT      C05    4 C06  N04  H9   H10
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C10  C06  H13
CONECT      C12    3 N04  N13  N24
CONECT      C14    3 C15  C18  N13
CONECT      C18    3 C17  C14  H14
CONECT      C19    3 C15  N20  N24
CONECT      C23    4 C22  H15  H16  H17
CONECT      N04    3 C03  C05  C12
CONECT      N13    2 C12  C14
CONECT      N20    2 C19  N21
CONECT      N21    2 C22  N20
CONECT      N24    3 C22  C12  C19
CONECT      S16    2 C15  C17
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
END   
HET    8IE             41
HETNAM     8IE (4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2
HETNAM   2 8IE (1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine
FORMUL      8IE    C18 H17 N5 S1

RESIDUE   8IF     57
CONECT      C1     4 C2   H1   H2   H29
CONECT      C2     3 C1   O1   C19
CONECT      C3     3 C4   O1   O2
CONECT      C4     4 C3   C5   C19  H30
CONECT      C5     3 C4   C6   O3
CONECT      C6     4 C5   C7   C8   H3
CONECT      C7     4 C6   H5   H6   H4
CONECT      C8     4 C6   C9   H7   H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      O1     2 C2   C3
CONECT      O2     1 C3
CONECT      O3     1 C5
CONECT      C10    4 C9   H10  H11  H12
CONECT      C11    3 C9   O4   C12
CONECT      O4     1 C11
CONECT      C12    4 C11  C13  H13  H31
CONECT      C13    4 C12  C14  H14  H32
CONECT      C14    4 C13  C15  H16  H15
CONECT      C15    4 C14  C16  H18  H17
CONECT      C16    4 C15  C17  H20  H19
CONECT      C17    4 C16  C18  H22  H21
CONECT      C18    4 C17  H24  H25  H23
CONECT      C19    3 C2   C4   O5
CONECT      O5     2 C19  C20
CONECT      C20    4 O5   H28  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H29    1 C1
CONECT      H30    1 C4
CONECT      H3     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H4     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H31    1 C12
CONECT      H14    1 C13
CONECT      H32    1 C13
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H18    1 C15
CONECT      H17    1 C15
CONECT      H20    1 C16
CONECT      H19    1 C16
CONECT      H22    1 C17
CONECT      H21    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H23    1 C18
CONECT      H28    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C20
END   
HET    8IF             57
HETNAM     8IF (2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{
HETNAM   2 8IF H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione
FORMUL      8IF    C20 H32 O5

RESIDUE   8IG     16
CONECT      I      1 C8
CONECT      O6     1 C6
CONECT      C8     3 I    N9   N7
CONECT      N9     3 C8   C4   HN9
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C2     3 N2   N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   N3   C5
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 O6   N1   C5
CONECT      N7     2 C8   C5
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
END   
HET    8IG             16
HETNAM     8IG 8-IODO-GUANINE
FORMUL      8IG    C5 H4 I1 N5 O1

RESIDUE   8II     43
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C11  C15  H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C11    3 C14  C8   C13
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 C11  C10  N2
CONECT      C9     3 C10  N3   H5
CONECT      C10    3 C8   C9   H6
CONECT      C12    3 C13  N4   H7
CONECT      C13    3 C11  C12  H8
CONECT      N1     3 C7   C1   H9
CONECT      N2     2 C7   C8
CONECT      C3     3 C4   C2   CL1
CONECT      N3     2 C7   C9
CONECT      C1     3 C6   N1   C2
CONECT      C2     3 C3   C1   H10
CONECT      CL1    1 C3
CONECT      N4     2 C12  C15
CONECT      C15    3 C14  N4   N5
CONECT      N5     3 C15  C16  H11
CONECT      C16    4 N5   C17  H12  H13
CONECT      C17    4 C16  C18  H14  H15
CONECT      C18    4 C17  O1   H16  H17
CONECT      O1     2 C18  H18
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C2
CONECT      H11    1 N5
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 O1
END   
HET    8II             43
HETNAM     8II 3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}a
HETNAM   2 8II mino)propan-1-ol
FORMUL      8II    C18 H18 Cl N5 O

RESIDUE   8IK     30
CONECT      C10    3 C11  C9  H101
CONECT      C11    3 C10  C13  C12
CONECT      C13    3 C11  C7  H131
CONECT      C14    3 C2   O15  O16
CONECT      C2     4 C14  C3   N1  H021
CONECT      C4     3 C5   C3   C8
CONECT      C5     3 C4   N6  H051
CONECT      C7     3 C13  C8   N6
CONECT      C9     3 C10  C8  H091
CONECT      C3     4 C2   C4  H031 H032
CONECT      C8     3 C4   C7   C9
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     3 C2   H1  H012
CONECT      N6     3 C5   C7  H061
CONECT      O15    1 C14
CONECT      O16    2 C14  H2
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H021    1 C2
CONECT     H051    1 C5
CONECT     H091    1 C9
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H1     1 N1
CONECT     H012    1 N1
CONECT     H061    1 N6
CONECT      H2     1 O16
END   
HET    8IK             30
HETNAM     8IK (2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid
FORMUL      8IK    C12 H14 N2 O2

RESIDUE   8IL     40
CONECT      C10    3 C05  C11  H1
CONECT      C15    4 C14  C16  H2   H3
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C21  C16  C19
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C19  C23  H7
CONECT      C02    3 C03  O01  O25
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C10  C04  C06
CONECT      C06    4 C05  F07  F08  F09
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C03  C11  N13
CONECT      C14    4 C15  N13  H10  H11
CONECT      C16    3 C15  C17  C20
CONECT      C19    3 C20  C24  N18
CONECT      C23    3 C22  C24  H12
CONECT      F07    1 C06
CONECT      F08    1 C06
CONECT      F09    1 C06
CONECT      N13    3 C12  C14  H13
CONECT      N18    3 C17  C19  H14
CONECT      O01    2 C02  H15
CONECT      O25    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C04
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C23
CONECT      H13    1 N13
CONECT      H14    1 N18
CONECT      H15    1 O01
END   
HET    8IL             40
HETNAM     8IL 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)be
HETNAM   2 8IL nzoic acid
FORMUL      8IL    C18 H15 F3 N2 O2

RESIDUE   8IM    144
CONECT      C29    3 C30  C28  H1
CONECT      C30    3 C29  C31  H2
CONECT      C31    3 C30  C32  O7
CONECT      C32    3 C31  C33  H3
CONECT      C34    4 C35  O7   H4   H5
CONECT      C35    3 C34  N1   O8
CONECT      C36    3 C21  C37  H6
CONECT      C15    3 C16  N2   N5
CONECT      C20    3 C21  N7   N8
CONECT      C22    4 C23  N5   H7   H8
CONECT      C23    4 C22  N9   H9   H10
CONECT      C19    3 C16  N6   H11
CONECT      C18    3 N2   N3   N4
CONECT      C17    3 C16  N3   N7
CONECT      C25    4 C24  N10  H12  H13
CONECT      C1     4 C2   O1   H14  H15
CONECT      C16    3 C15  C19  C17
CONECT      C2     4 C1   O2   H17  H68
CONECT      C21    3 C36  C20  O9
CONECT      C24    4 C25  N9   H18  H19
CONECT      C26    4 C27  N10  H20  H21
CONECT      C27    4 C26  N9   H22  H23
CONECT      C28    3 C29  C33  N10
CONECT      C3     4 C4   O2   H24  H25
CONECT      C33    3 C32  C28  H26
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  O9   H28
CONECT      C4     4 C3   O3   H29  H30
CONECT      C5     4 C6   O3   H31  H32
CONECT      C6     4 C5   O4   H33  H34
CONECT      C7     4 C8   O4   H35  H36
CONECT      C8     4 C7   N1   H37  H38
CONECT      C9     4 O1   H39  H40  C10
CONECT      N1     3 C35  C8   H42
CONECT      N10    3 C25  C26  C28
CONECT      N2     2 C15  C18
CONECT      N3     3 C18  C17  N8
CONECT      N4     3 C18  H43  H44
CONECT      N5     3 C15  C22  N6
CONECT      N6     2 C19  N5
CONECT      N7     2 C20  C17
CONECT      N8     2 C20  N3
CONECT      N9     3 C23  C24  C27
CONECT      O1     2 C1   C9
CONECT      O2     2 C2   C3
CONECT      O3     2 C4   C5
CONECT      O4     2 C6   C7
CONECT      O7     2 C31  C34
CONECT      O8     1 C35
CONECT      O9     2 C21  C38
CONECT      H1     1 C29
CONECT      H2     1 C30
CONECT      H3     1 C32
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C36
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C19
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C33
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C5
CONECT      H32    1 C5
CONECT      H33    1 C6
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H42    1 N1
CONECT      H43    1 N4
CONECT      H44    1 N4
CONECT      C10    3 C9   N11  O5
CONECT      N11    3 C10  C12  H16
CONECT      C12    4 N11  C13  H41  H45
CONECT      C13    4 C12  C14  H46  H47
CONECT      C14    4 C13  C39  H48  H49
CONECT      C39    4 C14  C40  H50  H51
CONECT      C40    4 C39  C11  H52  H53
CONECT      O5     1 C10
CONECT      C11    3 C40  C41  C45
CONECT      C41    3 C11  N12  C44
CONECT      N12    3 C41  B1   C42
CONECT      B1     4 N12  N13  F2   F1
CONECT      N13    3 B1   C45  C46
CONECT      C45    3 C11  N13  C48
CONECT      F2     1 B1
CONECT      F1     1 B1
CONECT      C42    3 N12  C43  C50
CONECT      C43    3 C42  C44  H59
CONECT      C44    3 C41  C43  C49
CONECT      C46    3 N13  C47  C51
CONECT      C47    3 C46  C48  H65
CONECT      C48    3 C45  C47  C52
CONECT      H16    1 N11
CONECT      H41    1 C12
CONECT      H45    1 C12
CONECT      H46    1 C13
CONECT      H47    1 C13
CONECT      H48    1 C14
CONECT      H49    1 C14
CONECT      H50    1 C39
CONECT      H51    1 C39
CONECT      H52    1 C40
CONECT      H53    1 C40
CONECT      H59    1 C43
CONECT      H65    1 C47
CONECT      H68    1 C2
CONECT      C49    4 C44  H55  H56  H57
CONECT      C50    4 C42  H58  H60  H61
CONECT      C51    4 C46  H62  H63  H64
CONECT      C52    4 C48  H66  H67  H69
CONECT      H55    1 C49
CONECT      H56    1 C49
CONECT      H57    1 C49
CONECT      H58    1 C50
CONECT      H60    1 C50
CONECT      H61    1 C50
CONECT      H62    1 C51
CONECT      H63    1 C51
CONECT      H64    1 C51
CONECT      H66    1 C52
CONECT      H67    1 C52
CONECT      H69    1 C52
END   
HET    8IM            144
HETNAM     8IM 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,
HETNAM   2 8IM 6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,
HETNAM   3 8IM 7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoy
HETNAM   4 8IM lamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fl
HETNAM   5 8IM uoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratr
HETNAM   6 8IM icyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]penty
HETNAM   7 8IM l]ethanamide
FORMUL      8IM    C52 H68 B F2 N13 O8

RESIDUE   8IN     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O22
CONECT      N7     3 C3   C8   C15
CONECT      C8     3 N7   C9   C14
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11 H131 H132
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    4 N7   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C6   C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  P26 H251 H252
CONECT      P26    4 C25  O27  O28  O29
CONECT      O27    1 P26
CONECT      O28    2 P26  H28
CONECT      O29    2 P26  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      H28    1 O28
xxCONECT      H29    1 O29
END   
HET    8IN             54
HETNAM     8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOX
HETNAM   2 8IN Y)-PROPYL-]-PHOSPHONIC ACID
FORMUL      8IN    C21 H25 N2 O5 P1

RESIDUE   8IO    138
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  H12  H13
CONECT      C07    4 C06  C08  H14  H15
CONECT      C08    4 C07  C09  H16  H72
CONECT      C09    4 C08  C10  H17  H73
CONECT      C10    4 C09  C11  H18  H74
CONECT      C11    4 C10  C12  H19  H75
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H76
CONECT      C14    4 C13  C15  H23  H77
CONECT      C15    4 C14  C16  H24  H25
CONECT      C16    4 C15  C17  H26  H78
CONECT      C17    4 C16  C18  H27  H79
CONECT      C18    3 C17  O19  O20
CONECT      C21    4 C22  O20  H28  H29
CONECT      C22    4 C21  C23  O40  H30
CONECT      C23    4 C22  O24  H31  H32
CONECT      C29    4 C30  C34  O28  H33
CONECT      C30    4 C29  C31  O39  H34
CONECT      C31    4 C30  C32  O38  H35
CONECT      C32    4 C31  C33  O37  H36
CONECT      C33    4 C32  C34  O36  H37
CONECT      C34    4 C29  C33  O35  H38
CONECT      C41    3 C43  O40  O42
CONECT      C43    4 C41  C44  H39  H40
CONECT      C44    4 C43  C45  H41  H42
CONECT      C45    4 C44  C46  H43  H44
CONECT      C46    4 C45  C47  H45  H46
CONECT      C47    4 C46  C48  H47  H48
CONECT      C48    4 C47  C49  H49  H50
CONECT      C49    4 C48  C50  H51  H52
CONECT      C50    3 C49  C51  H53
CONECT      C51    3 C50  C52  H54
CONECT      C52    4 C51  C53  H55  H56
CONECT      C53    4 C52  C54  H57  H58
CONECT      C54    4 C53  C55  H59  H80
CONECT      C55    4 C54  C56  H60  H81
CONECT      C56    4 C55  C57  H61  H62
CONECT      C57    4 C56  H63  H64  H65
CONECT      O19    1 C18
CONECT      O20    2 C18  C21
CONECT      O24    2 C23  P25
CONECT      O26    1 P25
CONECT      O27    2 P25  H66
CONECT      O28    2 C29  P25
CONECT      O35    2 C34  H67
CONECT      O36    2 C33  H68
CONECT      O37    2 C32  H69
CONECT      O38    2 C31  H70
CONECT      O39    2 C30  H71
CONECT      O40    2 C22  C41
CONECT      O42    1 C41
CONECT      P25    4 O24  O26  O27  O28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C43
CONECT      H40    1 C43
CONECT      H41    1 C44
CONECT      H42    1 C44
CONECT      H43    1 C45
CONECT      H44    1 C45
CONECT      H45    1 C46
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C47
CONECT      H49    1 C48
CONECT      H50    1 C48
CONECT      H51    1 C49
CONECT      H52    1 C49
CONECT      H53    1 C50
CONECT      H54    1 C51
CONECT      H55    1 C52
CONECT      H56    1 C52
CONECT      H57    1 C53
CONECT      H58    1 C53
CONECT      H59    1 C54
CONECT      H60    1 C55
CONECT      H61    1 C56
CONECT      H62    1 C56
CONECT      H63    1 C57
CONECT      H64    1 C57
CONECT      H65    1 C57
xxCONECT      H66    1 O27
CONECT      H67    1 O35
CONECT      H68    1 O36
CONECT      H69    1 O37
CONECT      H70    1 O38
CONECT      H71    1 O39
CONECT      H72    1 C08
CONECT      H73    1 C09
CONECT      H74    1 C10
CONECT      H75    1 C11
CONECT      H76    1 C13
CONECT      H77    1 C14
CONECT      H78    1 C16
CONECT      H79    1 C17
CONECT      H80    1 C54
CONECT      H81    1 C55
END   
HET    8IO            138
HETNAM     8IO [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[oxidanyl-[(2S,3R,5R
HETNAM   2 8IO ,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phospho
HETNAM   3 8IO ryl]oxy-propyl] octadecanoate
FORMUL      8IO    C43 H81 O13 P1

RESIDUE   8IP     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  H21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    8IP             37
HETNAM     8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
FORMUL      8IP    C17 H16 N4

RESIDUE   8IQ     41
CONECT      C13    3 C03  C12  N14
CONECT      C15    4 C16  N14  H1   H2
CONECT      C17    3 C21  C16  C18
CONECT      C20    3 C21  C25  N19
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C02    3 C03  O01  O26
CONECT      C03    3 C13  C02  C04
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C11  O06
CONECT      C07    4 F08  F09  F10  O06
CONECT      C11    3 C05  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C18    3 C17  N19  H10
CONECT      C23    3 C22  C24  H11
CONECT      C25    3 C20  C24  H12
CONECT      F08    1 C07
CONECT      F09    1 C07
CONECT      F10    1 C07
CONECT      N14    3 C13  C15  H13
CONECT      N19    3 C20  C18  H14
CONECT      O01    2 C02  H15
CONECT      O06    2 C05  C07
CONECT      O26    1 C02
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C04
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 N14
CONECT      H14    1 N19
CONECT      H15    1 O01
END   
HET    8IQ             41
HETNAM     8IQ 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)b
HETNAM   2 8IQ enzoic acid
FORMUL      8IQ    C18 H15 F3 N2 O3

RESIDUE   8IR     52
CONECT      CL     1 CBB
CONECT      CBB    3 CL   CBD  CBA
CONECT      CBD    3 CBB  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBA  HBG
CONECT      CBA    3 CBB  CBG  NAT
CONECT      NAT    3 CBA  C4   CAR
CONECT      C4     3 NAT  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      CAR    3 NAT  OAS  CAO
CONECT      OAS    1 CAR
CONECT      CAO    3 CAR  CAP  CAN
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAL  HAQ
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAQ  CAM  NAA
CONECT      NAA    3 CAL  CAB  HAA
CONECT      CAB    3 NAA  OAC  CAD
CONECT      OAC    1 CAB
CONECT      CAD    3 CAB  CAE  CAK
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  OAH  CAJ
CONECT      OAH    2 CAG  CAI
CONECT      CAI    4 OAH HAI1 HAI2 HAI3
CONECT      CAJ    3 CAG  CAK  HAJ
CONECT      CAK    3 CAD  CAJ  HAK
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAA    1 NAA
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
END   
HET    8IR             52
HETNAM     8IR N-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}
HETNAM   2 8IR -4-methoxybenzamide
FORMUL      8IR    C25 H19 Cl1 N4 O3

RESIDUE   8IS     60
CONECT      C02    4 C03  C12  O01  H1
CONECT      C03    4 C02  N04  H2   H3
CONECT      C05    4 C06  N04  H4   H5
CONECT      C06    4 C05  C07  C11  H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C09  C11  H13  H14
CONECT      C11    4 C06  C10  H15  H16
CONECT      C12    4 C02  N13  H17  H18
CONECT      C14    3 C16  N13  O15
CONECT      C16    4 C14  C17  C23  H19
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C17  C21  H24
CONECT      C23    3 C16  C24  C28
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  H27
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C23  C27  H29
CONECT      N04    3 C03  C05  H30
CONECT      N13    3 C12  C14  H32
CONECT      O01    2 C02  H33
CONECT      O15    1 C14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 N04
CONECT      H32    1 N13
CONECT      H33    1 O01
END   
HET    8IS             60
HETSYN     8IS N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,
HETSYN   2 8IS 2-diphenylacetamide
HETNAM     8IS N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,
HETNAM   2 8IS 2-diphenyl-ethanamide
FORMUL      8IS    C24 H32 N2 O2

RESIDUE   8IU     44
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C21    4 C22  N05  H4   H5
CONECT      C22    4 C21  C03  H6   H7
CONECT      C01    4 N02  H8   H9   H10
CONECT      C03    4 C22  C04  N02  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      C06    3 C07  N05  N20
CONECT      C07    3 C06  C08  H14
CONECT      C08    3 C07  C09  N15
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C09  H17
CONECT      C16    3 C17  N15  N20
CONECT      C18    3 C17  N19  H18
CONECT      C23    4 N02  H19  H20  H21
CONECT      N02    3 C01  C03  C23
CONECT      N05    3 C21  C04  C06
CONECT      N15    2 C08  C16
CONECT      N19    2 C18  N20
CONECT      N20    3 C06  C16  N19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C07
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    8IU             44
HETNAM     8IU (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimi
HETNAM   2 8IU din-7-yl]pyrrolidin-3-amine
FORMUL      8IU    C18 H21 N5

RESIDUE   8IV     60
CONECT      C02    4 C03  C12  O01  H1
CONECT      C03    4 C02  N04  H2   H3
CONECT      C05    4 C06  N04  H4   H5
CONECT      C06    4 C05  C07  C11  H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C09  C11  H13  H14
CONECT      C11    4 C06  C10  H15  H16
CONECT      C12    4 C02  N13  H17  H18
CONECT      C14    3 C16  N13  O15
CONECT      C16    4 C14  C17  C23  H19
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C17  C21  H24
CONECT      C23    3 C16  C24  C28
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  H27
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C23  C27  H29
CONECT      N04    3 C03  C05  H30
CONECT      N13    3 C12  C14  H32
CONECT      O01    2 C02  H33
CONECT      O15    1 C14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 N04
CONECT      H32    1 N13
CONECT      H33    1 O01
END   
HET    8IV             60
HETSYN     8IV N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,
HETSYN   2 8IV 2-diphenylacetamide
HETNAM     8IV N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,
HETNAM   2 8IV 2-diphenyl-ethanamide
FORMUL      8IV    C24 H32 N2 O2

RESIDUE   8IW     51
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAB    3 CAA  NAC  H1
CONECT      CAD    3 CAE  NAC  H2
CONECT      CAE    3 CAD  CAF  CAL
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    3 CAA  NAH  OAK
CONECT      CAI    4 NAH  H4   H5   H6
CONECT      CAJ    4 NAH  H7   H8   H9
CONECT      CAL    3 CAE  CAM  CAQ
CONECT      CAM    3 CAL  NAN  H10
CONECT      CAO    3 CAP  NAN  NAR
CONECT      CAP    3 CAO  CAQ  CAT
CONECT      CAQ    3 CAL  CAP  H11
CONECT      CAS    3 CAT  NAR  H12
CONECT      CAT    3 CAP  CAS  CAU
CONECT      CAU    3 CAT  CAV  CAZ
CONECT      CAV    3 CAU  CAW  H13
CONECT      CAW    3 CAV  CAX  CBC
CONECT      CAX    3 CAW  CAY  OBE
CONECT      CAY    3 CAX  CAZ  H14
CONECT      CAZ    3 CAU  CAY  OBA
CONECT      NAC    2 CAB  CAD
CONECT      NAH    3 CAG  CAI  CAJ
CONECT      NAN    2 CAM  CAO
CONECT      NAR    3 CAO  CAS  H15
CONECT      OAK    1 CAG
CONECT      CBB    4 OBA  H16  H17  H18
CONECT      CBC    3 CAW  H21  O1
CONECT      OBA    2 CAZ  CBB
CONECT      OBE    2 CAX  H22
CONECT      H1     1 CAB
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAM
CONECT      H11    1 CAQ
CONECT      H12    1 CAS
CONECT      H13    1 CAV
CONECT      H14    1 CAY
CONECT      H15    1 NAR
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H21    1 CBC
CONECT      H22    1 OBE
CONECT      O1     1 CBC
END   
HET    8IW             51
HETNAM     8IW 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-py
HETNAM   2 8IW rrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3
HETNAM   3 8IW -carboxamide
FORMUL      8IW    C23 H20 N4 O4

RESIDUE   8IX     55
CONECT      C10    4 C15  C09  C11  C12
CONECT      C13    4 C08  C14  H1   H2
CONECT      C15    4 C10  C14  H3   H4
CONECT      C17    4 C06  C14  H5   H6
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C23  C25  H9
CONECT      C02    3 C03  O01  O26
CONECT      C03    4 C02  C19  N04  H10
CONECT      C05    3 C06  N04  O18
CONECT      C06    4 C17  C05  C07  C12
CONECT      C07    4 C06  C08  H11  H12
CONECT      C08    4 C13  C07  C09  H13
CONECT      C09    4 C10  C08  H14  H15
CONECT      C11    4 C10  H16  H17  H18
CONECT      C12    4 C10  C06  H19  H20
CONECT      C14    4 C13  C15  C17  C16
CONECT      C16    4 C14  H21  H22  H23
CONECT      C19    4 C20  C03  H24  H25
CONECT      C23    3 C22  C24  H26
CONECT      C25    3 C20  C24  H27
CONECT      N04    3 C03  C05  H28
CONECT      O01    2 C02  H29
CONECT      O18    1 C05
CONECT      O26    1 C02
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C03
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 N04
CONECT      H29    1 O01
END   
HET    8IX             55
HETNAM     8IX N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]deca
HETNAM   2 8IX ne-1-carbonyl]-D-phenylalanine
FORMUL      8IX    C22 H29 N1 O3

RESIDUE   8IY     79
CONECT      C1     4 C2   O1   H1   H2
CONECT      C2     4 C1   C4   O2   H3
CONECT      C3     4 O2   H4   H5   H6
CONECT      C4     3 C2   C5   C32
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   C31
CONECT      O1     2 C1   H9
CONECT      O2     2 C2   C3
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C11  C30
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C13  N1   O5
CONECT      N1     3 C14  C15  H12
CONECT      C15    4 N1   C16  H13  H14
CONECT      C16    4 C15  N2   C28  H15
CONECT      N2     3 C16  C17  C21
CONECT      C17    3 N2   C18  O3
CONECT      C18    4 C17  C19  C20  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C18  C19  H19  H20
CONECT      O3     1 C17
CONECT      C21    4 N2   C22  H21  H22
CONECT      C22    4 C21  N3   C28  H23
CONECT      N3     3 C22  C23  H24
CONECT      C23    3 N3   C24  O4
CONECT      C24    4 C23  N4   C27  H25
CONECT      N4     3 C24  C25  H26
CONECT      C25    4 N4   C26  H28  H29
CONECT      C26    4 C25  F1   C27  H30
CONECT      F1     1 C26
CONECT      C27    4 C24  C26  H31  H32
CONECT      O4     1 C23
CONECT      C28    4 C16  C22  H33  H34
CONECT      O5     1 C14
CONECT      C29    3 C13  C30  H35
CONECT      C30    3 C10  C29  H36
CONECT      C31    3 C7   C32  H37
CONECT      C32    3 C4   C31  H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 O1
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 N1
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 N3
CONECT      H25    1 C24
CONECT      H26    1 N4
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 C32
END   
HET    8IY             79
HETNAM     8IY (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-(
HETNAM   2 8IY (S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)m
HETNAM   3 8IY ethyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamid
HETNAM   4 8IY e
FORMUL      8IY    C32 H37 F N4 O5

RESIDUE   8IZ     32
CONECT      C10    3 C03  C11  C18
CONECT      C02    4 C03  C08  O01  H1
CONECT      C03    4 C10  C02  O04  H2
CONECT      C05    4 C06  C08  O04  H3
CONECT      C06    4 C05  O07  H4   H5
CONECT      C08    4 C02  C05  O09  H6
CONECT      C11    3 C10  N13  O12
CONECT      C14    3 N13  N16  O15
CONECT      C17    4 N16  H7   H8   H9
CONECT      C18    3 C10  N16  H10
CONECT      N13    3 C11  C14  H11
CONECT      N16    3 C14  C17  C18
CONECT      O01    2 C02  H12
CONECT      O04    2 C03  C05
CONECT      O07    2 C06  H13
CONECT      O09    2 C08  H14
CONECT      O12    1 C11
CONECT      O15    1 C14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C08
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 N13
CONECT      H12    1 O01
CONECT      H13    1 O07
CONECT      H14    1 O09
END   
HET    8IZ             32
HETNAM     8IZ 5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxo
HETNAM   2 8IZ lan-2-yl]-1-methyl-pyrimidine-2,4-dione
FORMUL      8IZ    C10 H14 N2 O6

RESIDUE   8J0     88
CONECT      C10    4 C01  C05  H1   H2
CONECT      O02    2 C03  H3
CONECT      C03    4 O02  C04  C02  H4
CONECT      C04    3 C03  C39  C05
CONECT      C39    3 C04  H5   H6
CONECT      C02    4 C03  C01  H7   H8
CONECT      C01    4 C10  C02  O01  H9
CONECT      O01    2 C01  H10
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C06  C08  H12
CONECT      C08    3 C07  C09  C14
CONECT      C09    4 C08  C11  H13  H14
CONECT      C11    4 C09  C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C18  C14  C17
CONECT      C18    4 C13  H19  H20  H21
CONECT      C14    4 C08  C13  C15  H22
CONECT      C15    4 C14  C16  H23  H24
CONECT      C16    4 C15  C17  H25  H26
CONECT      C17    4 C13  C16  C20  H27
CONECT      C20    4 C17  C21  C22  H28
CONECT      C21    4 C20  H29  H30  H31
CONECT      C22    4 C20  C23  H32  H33
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  O03  C29  H34
CONECT      O03    2 C25  H35
CONECT      C29    4 C25  C34  C37  C30
CONECT      C34    4 C29  C33  H36  H37
CONECT      C37    4 C29  C35  H38  H39
CONECT      C35    4 C37  C38  C36  H40
CONECT      C38    4 C35  C33  H41  H42
CONECT      C33    4 C34  C38  C32  H43
CONECT      C32    4 C33  C31  H44  H45
CONECT      C36    4 C35  C31  H46  H47
CONECT      C31    4 C32  C36  C30  H48
CONECT      C30    4 C29  C31  H49  H50
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 O02
CONECT      H4     1 C03
CONECT      H5     1 C39
CONECT      H6     1 C39
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C01
CONECT      H10    1 O01
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C25
CONECT      H35    1 O03
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C35
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 C33
CONECT      H44    1 C32
CONECT      H45    1 C32
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H48    1 C31
CONECT      H49    1 C30
CONECT      H50    1 C30
END   
HET    8J0             88
HETNAM     8J0 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-(1-adam
HETNAM   2 8J0 antyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7
HETNAM   3 8J0 -hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   4 8J0 -cyclohexane-1,3-diol
FORMUL      8J0    C35 H50 O3

RESIDUE   8J1     44
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  N01  C03
CONECT      N01    2 C02  C10
CONECT      C10    3 N01  C05  C09
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C11  C05
CONECT      C11    4 C04  H4   H5   H6
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C10  C08  H9
CONECT      C12    4 C08  O13  H10  H11
CONECT      O13    2 C12  C21
CONECT      C21    3 O13  C26  C22
CONECT      C26    3 C21  C25  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C26  C24  C27
CONECT      C27    4 C25  N28  H16  H17
CONECT      N28    3 C27  C29  H18
CONECT      C29    4 N28  H20  H21  H22
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C26
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 N28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    8J1             44
HETNAM     8J1 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quin
HETNAM   2 8J1 olin-2-amine
FORMUL      8J1    C19 H21 N3 O1

RESIDUE   8J2     60
CONECT      O3     1 C3
CONECT      C4     4 C5   C15  N    H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   N1   C7   H4
CONECT      N1     3 C6   C8   C10
CONECT      C7     4 C6   H5   H6   H7
CONECT      C8     3 N1   C9   O1
CONECT      N2     3 C20  C22  H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C4   C10  C14
CONECT      C3     3 O3   O    N
CONECT      O      2 C3   C1
CONECT      C1     4 O    C2   C    H15
CONECT      C2     4 C1   H16  H17  H18
CONECT      C      4 C1   H19  H20  H21
CONECT      N      3 C4   C3   H22
CONECT      O1     1 C8
CONECT      C16    3 C13  C21  C17
CONECT      C21    3 C16  C20  H23
CONECT      C20    3 N2   C21  C19
CONECT      C22    3 N2   O2   C23
CONECT      O2     1 C22
CONECT      C23    4 C22  H24  H25  H26
CONECT      C19    3 C20  C18  H27
CONECT      C18    3 C19  C17  H28
CONECT      C17    3 C16  C18  H29
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 N
CONECT      H23    1 C21
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C19
CONECT      H28    1 C18
CONECT      H29    1 C17
END   
HET    8J2             60
HETNAM     8J2 propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1
HETNAM   2 8J2 -ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carb
HETNAM   3 8J2 amate
FORMUL      8J2    C24 H29 N3 O4

RESIDUE   8J3     88
CONECT      C01    4 O01  C02  C10  H1
CONECT      O01    2 C01  H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  C04  O02  H5
CONECT      C04    3 C03  C05  C39
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  C14
CONECT      C09    4 C08  C11  H8   H9
CONECT      C10    4 C01  C05  H10  H11
CONECT      C11    4 C09  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  C18  C17
CONECT      C14    4 C08  C13  C15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      O02    2 C03  H21
CONECT      C39    3 C04  H22  H23
CONECT      C18    4 C13  H24  H25  H26
CONECT      C17    4 C13  C16  C20  H27
CONECT      C20    4 C17  C21  C22  H28
CONECT      C21    4 C20  H29  H30  H31
CONECT      C22    4 C20  C23  H32  H33
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  O03  C29  H34
CONECT      O03    2 C25  H35
CONECT      C29    4 C25  C34  C37  C30
CONECT      C34    4 C29  C33  H36  H37
CONECT      C37    4 C29  C35  H38  H39
CONECT      C35    4 C37  C38  C36  H40
CONECT      C38    4 C35  C33  H41  H42
CONECT      C33    4 C34  C38  C32  H43
CONECT      C32    4 C33  C31  H44  H45
CONECT      C36    4 C35  C31  H46  H47
CONECT      C31    4 C32  C36  C30  H48
CONECT      C30    4 C29  C31  H49  H50
CONECT      H1     1 C01
CONECT      H2     1 O01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 O02
CONECT      H22    1 C39
CONECT      H23    1 C39
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C17
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C25
CONECT      H35    1 O03
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C35
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 C33
CONECT      H44    1 C32
CONECT      H45    1 C32
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H48    1 C31
CONECT      H49    1 C30
CONECT      H50    1 C30
END   
HET    8J3             88
HETNAM     8J3 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adam
HETNAM   2 8J3 antyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7
HETNAM   3 8J3 -hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   4 8J3 -cyclohexane-1,3-diol
FORMUL      8J3    C35 H50 O3

RESIDUE   8J4     47
CONECT      C10    3 N01  C05  C09
CONECT      C11    4 C08  O12  H1   H2
CONECT      N02    3 C02  H3   H4
CONECT      C02    3 N02  N01  C03
CONECT      N01    2 C10  C02
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C11  C07  C09
CONECT      C09    3 C10  C08  H9
CONECT      O12    2 C11  C21
CONECT      C21    3 O12  C26  C22
CONECT      C26    3 C21  C25  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C29  C24
CONECT      C29    4 C23  N30  H12  H13
CONECT      N30    3 C29  C31  H14
CONECT      C31    4 N30  H16  H17  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C26  C24  C27
CONECT      C27    4 C25  C28  H20  H21
CONECT      C28    4 C27  H22  H23  H24
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 N02
CONECT      H4     1 N02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C26
CONECT      H11    1 C22
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 N30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C24
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
END   
HET    8J4             47
HETNAM     8J4 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quino
HETNAM   2 8J4 lin-2-amine
FORMUL      8J4    C20 H23 N3 O1

RESIDUE   8J6     57
CONECT      C23    4 C17  H1   H2   H3
CONECT      C17    4 C23  C16  C22  N2
CONECT      C16    4 C17  C15  H4   H5
CONECT      C22    4 C17  H6   H7   H8
CONECT      N2     3 C17  C18  H9
CONECT      C18    4 N2   C20  C21  C19
CONECT      C20    4 C18  H11  H12  H13
CONECT      C21    4 C18  H14  H15  H16
CONECT      C19    4 C18  C15  H17  H18
CONECT      C15    4 C16  C19  N1   H19
CONECT      N1     3 C15  C13  H20
CONECT      C13    3 N1   N    S
CONECT      N      2 C13  C12
CONECT      S      2 C13  C14
CONECT      C14    3 S    C12  H21
CONECT      C12    3 N    C14  C10
CONECT      C10    3 C12  C9   C11
CONECT      C9     3 C10  C8   H22
CONECT      C8     3 C9   C7   H23
CONECT      C7     3 C8   C6   H24
CONECT      C11    3 C10  C6   H25
CONECT      C6     3 C7   C11  C3
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   C1   H26
CONECT      C1     3 C2   C    H27
CONECT      C4     3 C3   C5   H28
CONECT      C5     3 C4   C    H29
CONECT      C      3 C1   C5   H30
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 N2
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C15
CONECT      H20    1 N1
CONECT      H21    1 C14
CONECT      H22    1 C9
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C11
CONECT      H26    1 C2
CONECT      H27    1 C1
CONECT      H28    1 C4
CONECT      H29    1 C5
CONECT      H30    1 C
END   
HET    8J6             57
HETNAM     8J6 4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl
HETNAM   2 8J6 )-1,3-thiazol-2-amine
FORMUL      8J6    C24 H29 N3 S1

RESIDUE   8J7     46
CONECT      C10    3 N01  C05  C09
CONECT      C11    4 C04  H1   H2   H3
CONECT      C12    4 C13  C08  H4   H5
CONECT      C13    4 C12  C21  H6   H7
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  C25  H10
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H11
CONECT      C27    4 C25  N28  H12  H13
CONECT      C29    4 N28  H14  H15  H16
CONECT      N02    3 C02  H17  H18
CONECT      C02    3 N02  N01  C03
CONECT      N01    2 C10  C02
CONECT      C03    3 C02  C04  H19
CONECT      C04    3 C11  C03  C05
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H20
CONECT      C07    3 C06  C08  H21
CONECT      C08    3 C12  C07  C09
CONECT      C09    3 C10  C08  H22
CONECT      N28    3 C27  C29  H23
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N02
CONECT      H18    1 N02
CONECT      H19    1 C03
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H22    1 C09
CONECT      H23    1 N28
END   
HET    8J7             46
HETNAM     8J7 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quin
HETNAM   2 8J7 olin-2-amine
FORMUL      8J7    C20 H23 N3

RESIDUE   8J8     65
CONECT      O1     2 C16  C17
CONECT      C1     3 C2   C12  C
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C3   C7   H5
CONECT      C9     3 C2   C10  H6
CONECT      O2     1 C22
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C1   C11  C13
CONECT      C13    4 C12  O    H9   H10
CONECT      C14    3 C15  C26  O
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 O1   C15  C18
CONECT      O3     2 C24  C25
CONECT      C17    4 O1   H12  H13  H14
CONECT      C18    3 C16  C19  C24
CONECT      N1     3 C22  C21  H15
CONECT      C19    4 C18  N    H16  H17
CONECT      C22    3 O2   N1   C23
CONECT      C23    4 C22  H18  H19  H20
CONECT      C21    4 N1   C20  H21  H22
CONECT      C20    4 C21  N    H23  H24
CONECT      N      3 C19  C20  H25
CONECT      C24    3 O3   C18  C26
CONECT      C25    4 O3   H27  H28  H29
CONECT      C26    3 C14  C24  H30
CONECT      O      2 C13  C14
CONECT      C      4 C1   H31  H32  H33
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N1
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 N
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    8J8             65
HETNAM     8J8 ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)me
HETNAM   2 8J8 thoxy]phenyl]methylamino]ethyl]ethanamide
FORMUL      8J8    C27 H32 N2 O4

RESIDUE   8J9     65
CONECT      C14    3 C13  C15 H141
CONECT      C12    4 C13  C08 H122 H121
CONECT      C13    3 C14  C12  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C16  C19 H181
CONECT      C19    3 C13  C18 H191
CONECT      C22    4 C23  C26  N21 H221
CONECT      C23    3 C22  O24  O25
CONECT      C26    4 C22  C27 H262 H261
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06  N21 H051
CONECT      C06    3 C05  N07  O20
CONECT      C08    4 C12  C09  N07 H081
CONECT      C09    3 C08  O10  O11
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C28  C32 H331
CONECT      N07    3 C06  C08 H071
CONECT      N21    3 C22  C05  H1
CONECT      O10    1 C09
CONECT      O11    2 C09  H2
CONECT      O17    2 C16 H171
CONECT      O20    1 C06
CONECT      O24    1 C23
CONECT      O25    2 C23  H3
CONECT     H141    1 C14
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H071    1 N07
CONECT      H1     1 N21
CONECT      H2     1 O11
CONECT     H171    1 O17
CONECT      H3     1 O25
END   
HET    8J9             65
HETNAM     8J9 (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-o
HETNAM   2 8J9 xidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylid
HETNAM   3 8J9 ene-hexan-2-yl]amino]-4-phenyl-butanoic acid
FORMUL      8J9    C25 H32 N2 O6

RESIDUE   8JB     30
CONECT      O3     2 C5   N2
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 O3   C4   C2   H3
CONECT      N2     2 O3   C3
CONECT      N3     3 C2   H4   H5
CONECT      C      3 O    CA   O4
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H7
CONECT      N      3 CA   H8   H9
CONECT      CB     4 CA   S    H11  H12
CONECT      S      2 CB   C3
CONECT      C3     3 C4   N2   S
CONECT      C2     4 C5   N3   C1   H13
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H14
CONECT      O1     1 C1
CONECT      O4     2 C    H15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H7     1 CA
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H13    1 C2
CONECT      H14    1 O2
CONECT      H15    1 O4
END   
HET    8JB             30
HETNAM     8JB (2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxid
HETNAM   2 8JB anyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl
HETNAM   3 8JB ]sulfanyl]propanoic acid
FORMUL      8JB    C8 H13 N3 O5 S1

RESIDUE   8JC     68
CONECT      C4     3 C5   N3   NBC
CONECT      C5     3 C4   C6   CBT
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NBD
CONECT      CAA    4 OBE  H2   H3   H4
CONECT      CAB    4 CBG  H5   H6   H7
CONECT      CAK    3 CAL  CAM  H8
CONECT      CAL    3 CAK  CBI  H9
CONECT      CAM    3 CAK  CBJ  H10
CONECT      CAN    3 CAO  CBK  H11
CONECT      CAO    3 CAN  CBM  H12
CONECT      CAQ    3 CBI  CBJ  H13
CONECT      CAR    3 CBK  CBN  H14
CONECT      CAS    3 CAT  H15  H16
CONECT      CAT    3 CAS  CBH  H18
CONECT      CAU    4 CAW  NBR  H20  H21
CONECT      CAV    4 CAX  NBR  H22  H23
CONECT      CAW    4 CAU  NBS  H24  H25
CONECT      CAX    4 CAV  NBS  H26  H27
CONECT      CBG    3 CAB  NBR  OAE
CONECT      CBH    3 CAT  NBB  OAF
CONECT      CBI    3 CAL  CAQ  NBB
CONECT      CBJ    3 CAM  CAQ  NBC
CONECT      CBK    3 CAN  CAR  NBS
CONECT      CBM    3 CAO  CBN  NBD
CONECT      CBN    3 CAR  CBM  OBE
CONECT      CBT    4 C5   FAG  FAH  FAI
CONECT      FAG    1 CBT
CONECT      FAH    1 CBT
CONECT      FAI    1 CBT
CONECT      NBB    3 CBH  CBI  H28
CONECT      NBC    3 C4   CBJ  H29
CONECT      NBD    3 C2   CBM  H30
CONECT      NBR    3 CAU  CAV  CBG
CONECT      NBS    3 CAW  CAX  CBK
CONECT      OAE    1 CBG
CONECT      OAF    1 CBH
CONECT      OBE    2 CAA  CBN
CONECT      H1     1 C6
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAK
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAR
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H18    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAV
CONECT      H23    1 CAV
CONECT      H24    1 CAW
CONECT      H25    1 CAW
CONECT      H26    1 CAX
CONECT      H27    1 CAX
CONECT      H28    1 NBB
CONECT      H29    1 NBC
CONECT      H30    1 NBD
END   
HET    8JC             68
HETNAM     8JC N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-pheny
HETNAM   2 8JC l]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl
HETNAM   3 8JC ]prop-2-enamide
FORMUL      8JC    C27 H28 F3 N7 O3

RESIDUE   8JD     85
CONECT      N6A    3 C6A  H1   H2
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N9A    3 C4A  C8A  C1X
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H4
CONECT      C1M    4 CP   H5   H6   H7
CONECT      CP     4 C1M  S1   H8   H9
CONECT      O3X    2 C3X  H10
CONECT      S1     2 CP   C2
CONECT      N4     3 C5   C3   H11
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   N8   H14  H15
CONECT      N8     3 C7   C9   H16
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C13    4 C11  H17  H18  H19
CONECT      C11    4 C13  C14  C12  C10
CONECT      C14    4 C11  H20  H21  H22
CONECT      C12    4 C11  O6A  H23  H24
CONECT      P1A    4 O2A  O1A  O3A  O5X
CONECT      O2A    1 P1A
CONECT      O1A    2 P1A  H25
CONECT      O3A    2 P1A  P2A
CONECT      O5X    2 P1A  C5X
CONECT      C4X    4 O4X  C3X  C5X  H26
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 N9A  O4X  C2X  H27
CONECT      C2X    4 C1X  O2X  C3X  H28
CONECT      O2X    2 C2X  H29
CONECT      C3X    4 O3X  C4X  C2X  H30
CONECT      C5X    4 O5X  C4X  H31  H32
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H33
CONECT      O6A    2 C12  P2A
CONECT      C10    4 C9   C11  O10  H34
CONECT      O10    2 C10  H35
CONECT      C3     4 N4   C2   H36  H37
CONECT      C2     4 S1   C3   H38  H39
CONECT      H1     1 N6A
CONECT      H2     1 N6A
CONECT      H3     1 C2A
CONECT      H4     1 C8A
CONECT      H5     1 C1M
CONECT      H6     1 C1M
CONECT      H7     1 C1M
CONECT      H8     1 CP
CONECT      H9     1 CP
CONECT      H10    1 O3X
CONECT      H11    1 N4
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 N8
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C12
CONECT      H24    1 C12
xxCONECT      H25    1 O1A
CONECT      H26    1 C4X
CONECT      H27    1 C1X
CONECT      H28    1 C2X
CONECT      H29    1 O2X
CONECT      H30    1 C3X
CONECT      H31    1 C5X
CONECT      H32    1 C5X
xxCONECT      H33    1 O5A
CONECT      H34    1 C10
CONECT      H35    1 O10
CONECT      H36    1 C3
CONECT      H37    1 C3
CONECT      H38    1 C2
CONECT      H39    1 C2
END   
HET    8JD             85
HETSYN     8JD Ethyl Coenzyme A
HETNAM     8JD [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 8JD etrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfany
HETNAM   3 8JD l)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethy
HETNAM   4 8JD l-4-oxobutyl dihydrogen diphosphate (non-preferred name
HETNAM   5 8JD )
FORMUL      8JD    C23 H39 N7 O13 P2 S1

RESIDUE   8JE     61
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C1   N19  H3   H4
CONECT      C8     4 C5   O9   C12  H5
CONECT      C10    3 C11  C14  H6
CONECT      C13    3 C15  C12  H7
CONECT      C15    3 C13  C14  C16
CONECT      C20    3 C28  C23  H8
CONECT      C21    3 C22  C25  C27
CONECT      C22    3 C21  C23  H9
CONECT      C24    3 C23  C31  C35
CONECT      C28    3 C20  C27  O29
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      O9     2 C8   H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C8   C13  C11
CONECT      C14    3 C10  C15  N18
CONECT      C16    3 C15  N17  H14
CONECT      N17    2 C16  N18
CONECT      N18    3 C14  N17  C37
CONECT      N19    3 C7   C25  H15
CONECT      C23    3 C20  C22  C24
CONECT      C25    3 C21  N19  O26
CONECT      O26    1 C25
CONECT      C27    3 C21  C28  O30
CONECT      O29    2 C28  H16
CONECT      O30    2 C27  H17
CONECT      C31    3 C24  C32  H18
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  F36
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 C24  C34  H21
CONECT      F36    1 C33
CONECT      C37    4 N18  H22  H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 O9
CONECT      H13    1 C11
CONECT      H14    1 C16
CONECT      H15    1 N19
CONECT      H16    1 O29
CONECT      H17    1 O30
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C37
END   
HET    8JE             61
HETNAM     8JE 5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-
HETNAM   2 8JE yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)ben
HETNAM   3 8JE zamide
FORMUL      8JE    C29 H24 F1 N3 O4

RESIDUE   8JF     39
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  N03  H2
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H3
CONECT      C07    3 C04  C08  H4
CONECT      C08    3 C07  N09  N12
CONECT      N09    2 C08  C10
CONECT      C10    3 C05  N09  C11
CONECT      C11    3 C10  C13  C17
CONECT      N12    3 C08  C20  H5
CONECT      C13    3 C11  C14  C19
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C11  C16  H8
CONECT      C18    4 C14  H9   H10  H11
CONECT      C19    4 C13  H12  H13  H14
CONECT      C20    3 N12  C21  O22
CONECT      C21    4 C20  H15  H16  H17
CONECT      O22    1 C20
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
END   
HET    8JF             39
HETNAM     8JF N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetami
HETNAM   2 8JF de
FORMUL      8JF    C18 H17 N3 O1

RESIDUE   8JG     56
CONECT      C8     4 C7   C9   C15  H1
CONECT      C7     4 C8   C6   H2   H3
CONECT      C6     4 C7   C4   O1   H4
CONECT      C9     4 C8   C10  C12  C11
CONECT      C10    4 C9   H5   H6   H7
CONECT      C5     4 C4   C1   H8   H9
CONECT      C4     4 C6   C5   C3   C17
CONECT      O      2 C1   H10
CONECT      C1     4 C5   O    C2   C
CONECT      C2     4 C1   C3   C19  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C12    4 C9   C13  H14  H15
CONECT      C17    4 C4   C18  C15  H16
CONECT      C16    4 C15  H17  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      O2     1 C11
CONECT      C19    4 C2   C18  H22  H23
CONECT      C15    4 C8   C17  C16  C14
CONECT      C14    4 C15  C13  H24  H25
CONECT      C13    4 C12  C14  H26  H27
CONECT      O3     2 C11  H28
CONECT      C11    3 C9   O2   O3
CONECT      O1     2 C6   H29
CONECT      C      4 C1   H30  H31  H32
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 O
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 O3
CONECT      H29    1 O1
CONECT      H30    1 C
CONECT      H31    1 C
CONECT      H32    1 C
END   
HET    8JG             56
HETNAM     8JG (7alpha,8alpha,10alpha,13alpha)-7,16-dihydroxykauran-18
HETNAM   2 8JG -oic acid
FORMUL      8JG    C20 H32 O4

RESIDUE   8JH     62
CONECT      C10    4 N03  C09  H1   H2
CONECT      C11    4 P01  N04  H3   H4
CONECT      C12    3 N04  O04  O05
CONECT      C13    4 C14  O04  H5   H6
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C19    3 C14  C18  H9
CONECT      P01    4 C11  N01  O01  O03
CONECT      C01    4 N01  C02  C06  H10
CONECT      N01    3 P01  C01  H11
CONECT      O01    1 P01
CONECT      C02    4 C01  C03  H12  H13
CONECT      N02    3 C06  C07  H14
CONECT      O02    1 C06
CONECT      C03    4 C02  C04  C05  H15
CONECT      N03    3 C10  H16  H17
CONECT      O03    2 P01  H19
CONECT      C04    4 C03  H20  H21  H22
CONECT      N04    3 C11  C12  H23
CONECT      O04    2 C12  C13
CONECT      C05    4 C03  H24  H25  H26
CONECT      O05    1 C12
CONECT      C06    3 C01  N02  O02
CONECT      C07    4 N02  C08  H27  H28
CONECT      C08    4 C07  C09  H29  H30
CONECT      C09    4 C10  C08  H31  H32
CONECT      C17    3 C16  C18  H33
CONECT      C18    3 C19  C17  H34
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C01
CONECT      H11    1 N01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 N02
CONECT      H15    1 C03
CONECT      H16    1 N03
CONECT      H17    1 N03
xxCONECT      H19    1 O03
CONECT      H20    1 C04
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 N04
CONECT      H24    1 C05
CONECT      H25    1 C05
CONECT      H26    1 C05
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C17
CONECT      H34    1 C18
END   
HET    8JH             62
HETNAM     8JH ~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidany
HETNAM   2 8JH lidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)p
HETNAM   3 8JH hosphonamidic acid
FORMUL      8JH    C19 H33 N4 O5 P1

RESIDUE   8JI     31
CONECT      C15    4 C14  C16  H1   H2
CONECT      C01    3 C02  C06  H3
CONECT      C02    3 C01  C03  H4
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C01  C05  H7
CONECT      C07    4 C04  C08  N11  H8
CONECT      C08    3 C07  O09  O10
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C15  C12  H9   H10
CONECT      C16    3 C15  O17  O18
CONECT      N11    3 C07  C12  H11
CONECT      O09    1 C08
CONECT      O10    2 C08  H12
CONECT      O13    1 C12
CONECT      O17    1 C16
CONECT      O18    2 C16  H13
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 N11
CONECT      H12    1 O10
CONECT      H13    1 O18
END   
HET    8JI             31
HETNAM     8JI N-succinyl-L-phenylglycine
FORMUL      8JI    C12 H13 N1 O5

RESIDUE   8JJ     90
CONECT      C5     4 C1   C4   H1   H2
CONECT      N4     3 C19  H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      N2     2 C20  C19
CONECT      C6     4 C7   O1   C4   H7
CONECT      C1     4 C5   C2   O    C
CONECT      O7     1 P
CONECT      C8     4 C9   C25  C7   H8
CONECT      C9     4 C8   C10  C11  C22
CONECT      C10    4 C9   H9   H10  H11
CONECT      C12    4 C13  O3   H12  H13
CONECT      C17    3 N    N1   H14
CONECT      C16    4 C15  O4   N    H15
CONECT      C15    4 C16  C14  O5   H16
CONECT      C14    4 C15  C13  O6   H17
CONECT      C13    4 C12  C14  O4   H18
CONECT      O9     1 C11
CONECT      C11    3 C9   O9   O2
CONECT      C22    4 C9   C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 C8   C24  C26  C27
CONECT      C26    4 C25  H25  H26  H27
CONECT      C7     4 C6   C8   H28  H29
CONECT      O1     2 C6   H30
CONECT      C27    4 C25  C28  C4   H31
CONECT      C28    4 C27  C29  H32  H33
CONECT      C29    4 C28  C2   H34  H35
CONECT      C2     4 C3   C1   C29  H36
CONECT      C4     4 C5   C3   C6   C27
CONECT      O      2 C1   H37
CONECT      C      4 C1   H38  H39  H40
CONECT      O2     2 C11  P
CONECT      P      4 O7   O2   O8   O3
CONECT      O8     2 P    H41
CONECT      O3     2 C12  P
CONECT      O4     2 C16  C13
CONECT      O5     2 C15  H42
CONECT      O6     2 C14  H43
CONECT      N      3 C17  C16  C21
CONECT      C21    3 N    C18  N3
CONECT      C18    3 C21  N1   C19
CONECT      N1     2 C17  C18
CONECT      N3     2 C21  C20
CONECT      C20    3 N2   N3   H44
CONECT      C19    3 N4   N2   C18
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C17
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 O1
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C2
CONECT      H37    1 O
CONECT      H38    1 C
CONECT      H39    1 C
CONECT      H40    1 C
xxCONECT      H41    1 O8
CONECT      H42    1 O5
CONECT      H43    1 O6
CONECT      H44    1 C20
END   
HET    8JJ             90
HETNAM     8JJ 5'-O-[(R)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)
HETNAM   2 8JJ -7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phospho
HETNAM   3 8JJ ryl]adenosine
FORMUL      8JJ    C30 H44 N5 O10 P1

RESIDUE   8JL     40
CONECT      C4     3 C5   C3   O1
CONECT      C14    3 C13  C15  C18
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C10  C1
CONECT      C11    4 O1   H1   H2   H3
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C6   C9   H7
CONECT      C12    3 C13  N1   C17
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C12  S1   H9
CONECT      C3     3 C4   C2   H10
CONECT      C1     3 C6   C2   S1
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  F1
CONECT      C18    3 C14  O4   O5
CONECT      C2     3 C3   C1   H13
CONECT      F1     1 C17
CONECT      O1     2 C4   C11
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 C18
CONECT      O5     2 C18  H14
CONECT      S1     4 N1   C1   O2   O3
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C2
CONECT      H14    1 O5
END   
HET    8JL             40
HETNAM     8JL 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]
HETNAM   2 8JL benzoic acid
FORMUL      8JL    C18 H14 F1 N1 O5 S1

RESIDUE   8JM     43
CONECT      C7     3 N6   C8   N16
CONECT      C9     3 C10  C8   C14
CONECT      C2     4 C1   C3   H1   H2
CONECT      C10    3 C9   C11  H3
CONECT      C4     3 C3   C5   C17
CONECT      C1     4 C2   H4   H5   H6
CONECT      C3     3 C2   C4   C8
CONECT      C5     3 C4   N6   H7
CONECT      N6     2 C7   C5
CONECT      C8     3 C7   C9   C3
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C9   C13  H10
CONECT      O15    2 C12  H11
CONECT      N16    3 C7   H12  H13
CONECT      C17    3 C4   C18  C22
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H16
CONECT      C23    3 C21  N24  H17
CONECT      N24    2 C23  N25
CONECT      N25    3 C20  N24  H26
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C5
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 O15
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H26    1 N25
END   
HET    8JM             43
HETNAM     8JM 4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phen
HETNAM   2 8JM ol
FORMUL      8JM    C20 H18 N4 O1

RESIDUE   8JN     56
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C14  N08  N17
CONECT      C14    3 C13  C27  N15
CONECT      C16    3 C18  N15  N17
CONECT      C18    4 C16  C22  C25  C19
CONECT      C21    4 C22  C20  H2   H3
CONECT      C22    4 C18  C21  C23  H4
CONECT      C23    4 C22  C24  H5   H6
CONECT      C24    4 C23  C25  C26  H7
CONECT      C25    4 C18  C24  H8   H9
CONECT      C26    4 C24  C20  H10  H11
CONECT      C27    3 C14  N05  O28
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    4 C01  C03  H15  H16
CONECT      C03    4 C02  C04  H17  H18
CONECT      C04    4 C03  N05  H19  H20
CONECT      N05    3 C27  C04  C06
CONECT      C06    3 N05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C13  C06  C09
CONECT      C09    3 C10  N08  H21
CONECT      C11    4 C10  O12  H22  H23
CONECT      O12    2 C11  H24
CONECT      N15    3 C14  C16  H25
CONECT      N17    2 C13  C16
CONECT      C19    4 C18  C20  H27  H28
CONECT      C20    4 C21  C26  C19  H29
CONECT      O28    1 C27
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C02
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C09
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 O12
CONECT      H25    1 N15
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
END   
HET    8JN             56
HETNAM     8JN 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S
HETNAM   2 8JN })-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-d
HETNAM   3 8JN ione
FORMUL      8JN    C21 H28 N4 O3

RESIDUE   8JO     40
CONECT      C4     3 C5   C3   O1
CONECT      C14    3 C13  C15  C18
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C10  C1
CONECT      C11    4 O1   H1   H2   H3
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C6   C9   H7
CONECT      C12    3 C13  N1   C17
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C12  S1   H9
CONECT      C3     3 C4   C2   H10
CONECT      C1     3 C6   C2   S1
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C12  C16  H12
CONECT      C18    3 C14  O4   O5
CONECT      C2     3 C3   C1   H13
CONECT      F1     1 C15
CONECT      O1     2 C4   C11
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 C18
CONECT      O5     2 C18  H14
CONECT      S1     4 N1   C1   O2   O3
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C2
CONECT      H14    1 O5
END   
HET    8JO             40
HETNAM     8JO 2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]
HETNAM   2 8JO benzoic acid
FORMUL      8JO    C18 H14 F1 N1 O5 S1

RESIDUE   8JP     46
CONECT      C4     3 C5   C3   C17
CONECT      C14    3 C9   C13  H1
CONECT      C5     3 C4   N6   H2
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C8   N6   N16
CONECT      C8     3 C7   C9   C3
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C14  C12  H5
CONECT      C3     3 C4   C8   C2
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     4 C3   C1   H9   H10
CONECT      N6     2 C5   C7
CONECT      O15    2 C12  H11
CONECT      N16    3 C7   H12  H13
CONECT      C17    3 C4   C18  C22
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  N21  C23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H16
CONECT      C23    3 C20  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H17
CONECT      C26    4 N25  H18  H19  H20
CONECT      H1     1 C14
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 O15
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 N25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
END   
HET    8JP             46
HETNAM     8JP 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bi
HETNAM   2 8JP pyridine]-6-carboxamide
FORMUL      8JP    C20 H20 N4 O2

RESIDUE   8JQ     56
CONECT      C10    3 N04  O04  O05
CONECT      C11    4 C12  O04  H1   H2
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      O01    2 P01  H7
CONECT      P01    4 O01  N01  O03  C09
CONECT      N01    3 P01  C01  H8
CONECT      C01    4 N01  C02  C06  H9
CONECT      C02    4 C01  C03  H10  H11
CONECT      C03    4 C02  C04  C05  H12
CONECT      C04    4 C03  H13  H14  H15
CONECT      C05    4 C03  H16  H17  H18
CONECT      C06    3 C01  O02  N02
CONECT      O02    1 C06
CONECT      O03    1 P01
CONECT      C09    4 P01  N04  H19  H20
CONECT      N04    3 C10  C09  H21
CONECT      O04    2 C10  C11
CONECT      C17    3 C12  C16  H22
CONECT      O05    1 C10
CONECT      N02    3 C06  C07  H23
CONECT      C07    4 N02  C08  H24  H25
CONECT      C08    4 C07  N03  H26  H27
CONECT      N03    3 C08  H28  H29
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
xxCONECT      H7     1 O01
CONECT      H8     1 N01
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C05
CONECT      H18    1 C05
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 N04
CONECT      H22    1 C17
CONECT      H23    1 N02
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 N03
CONECT      H29    1 N03
END   
HET    8JQ             56
HETNAM     8JQ ~{N}-[(2~{S})-1-(2-azanylethylamino)-4-methyl-1-oxidany
HETNAM   2 8JQ lidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)p
HETNAM   3 8JQ hosphonamidic acid
FORMUL      8JQ    C17 H29 N4 O5 P1

RESIDUE   8JR     40
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  C19
CONECT      C21    3 C22  C26  C06
CONECT      C22    3 C21  C23  H2
CONECT      C24    3 C23  C25  H3
CONECT      C26    3 C21  C03  C25
CONECT      C01    4 O02  H4   H5   H6
CONECT      C03    3 C26  C04  O02
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C21  C05  S07
CONECT      C11    3 C12  C19  N10
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  C15  H10
CONECT      C16    3 C15  O17  O18
CONECT      C19    3 C15  C11  F20
CONECT      C23    3 C22  C24  H11
CONECT      C25    3 C24  C26  H12
CONECT      F20    1 C19
CONECT      N10    3 C11  S07  H13
CONECT      O02    2 C01  C03
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      O17    2 C16  H14
CONECT      O18    1 C16
CONECT      S07    4 C06  N10  O08  O09
CONECT      H1     1 C13
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 N10
CONECT      H14    1 O17
END   
HET    8JR             40
HETNAM     8JR 2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]
HETNAM   2 8JR benzoic acid
FORMUL      8JR    C18 H14 F1 N1 O5 S1

RESIDUE   8JS     33
CONECT      C16    3 C17  C15  H1
CONECT      C21    3 C20  C15  H2
CONECT      C5     3 C6   C4   H3
CONECT      C13    3 C12  C4   H4
CONECT      C17    3 C16  C18  H5
CONECT      C20    3 C21  C18  H6
CONECT      C6     3 C5   C7   H7
CONECT      C12    3 C13  C7   H8
CONECT      C15    3 C16  C21  N14
CONECT      C4     3 C5   C13  N3
CONECT      C18    3 C17  C20  F19
CONECT      C7     3 C6   C12  S8
CONECT      C2     3 N14  N3   S1
CONECT      N10    3 S8   H9   H10
CONECT      N14    3 C15  C2   H11
CONECT      N3     3 C4   C2   H12
CONECT      O9     1 S8
CONECT      O11    1 S8
CONECT      F19    1 C18
CONECT      S1     1 C2
CONECT      S8     4 C7   N10  O9   O11
CONECT      H1     1 C16
CONECT      H2     1 C21
CONECT      H3     1 C5
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C6
CONECT      H8     1 C12
CONECT      H9     1 N10
CONECT      H10    1 N10
CONECT      H11    1 N14
CONECT      H12    1 N3
END   
HET    8JS             33
HETNAM     8JS 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfo
HETNAM   2 8JS namide
FORMUL      8JS    C13 H12 F1 N3 O2 S2

RESIDUE   8JT     34
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   N    H3   H2
CONECT      C7     4 C8   C11  N    H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 C8   C10  H8   H7
CONECT      C10    4 C9   C11  H10  H9
CONECT      C11    4 C7   C10  H11  H12
CONECT      C12    4 O1   O    H13  H14
CONECT      O1     2 C12  C2
CONECT      C2     3 O1   C1   C3
CONECT      C1     3 C2   C    H15
CONECT      O      2 C12  C3
CONECT      C3     3 C4   C2   O
CONECT      C      3 C5   C1   H16
CONECT      N      4 C6   C7   H18  H17
CONECT      H1     1 C4
CONECT      H3     1 C6
CONECT      H2     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H8     1 C9
CONECT      H7     1 C9
CONECT      H10    1 C10
CONECT      H9     1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C1
CONECT      H16    1 C
CONECT      H18    1 N
CONECT      H17    1 N
END   
HET    8JT             34
HETNAM     8JT 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
FORMUL      8JT    C13 H18 N1 O2 1+

RESIDUE   8JU      9
CONECT      S2     3 FE2  FE3  FE1
CONECT      FE2    3 S2   S3   O
CONECT      FE3    3 S2   S3   S4
CONECT      S3     2 FE2  FE3
CONECT      FE1    3 S2   S4   S1
CONECT      S4     2 FE3  FE1
CONECT      S1     2 FE1  FE4
CONECT      FE4    2 S1   O
CONECT      O      2 FE2  FE4
END   
HET    8JU              9
HETNAM     8JU FE4-S4-O CLUSTER
FORMUL      8JU    Fe4 O1 S4

RESIDUE   8JV     59
CONECT      C12    4 C13  C08 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  N07 H141
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17 H161
CONECT      C02    3 C03  O01  O31
CONECT      C03    4 C02  C23  N04 H031
CONECT      C05    4 C06  N04 H052 H051
CONECT      C06    3 C05  N07  O22
CONECT      C08    4 C12  C09  N07 H081
CONECT      C09    3 C08  O10  O11
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    3 C18  C21 H201
CONECT      C21    3 C15  C20 H211
CONECT      C23    4 C03  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C25  C29 H301
CONECT      N04    3 C03  C05  H1
CONECT      N07    3 C14  C06  C08
CONECT      O01    1 C02
CONECT      O10    1 C09
CONECT      O11    2 C09  H2
CONECT      O22    1 C06
CONECT      O31    2 C02  H3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H031    1 C03
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H171    1 C17
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT      H1     1 N04
CONECT      H2     1 O11
CONECT      H3     1 O31
END   
HET    8JV             59
HETNAM     8JV (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxida
HETNAM   2 8JV nyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]
HETNAM   3 8JV pyrrolidine-2-carboxylic acid
FORMUL      8JV    C24 H28 N2 O5

RESIDUE   8JW     17
CONECT      C4     3 N1   C3   C
CONECT      C5     4 F2   F    F1   C1
CONECT      N1     3 C4   H3   H4
CONECT      F2     1 C5
CONECT      F      1 C5
CONECT      F1     1 C5
CONECT      C1     3 C5   C2   C
CONECT      C2     3 C1   N    H2
CONECT      N      3 C2   C3   H
CONECT      C3     3 C4   N    O
CONECT      O      1 C3
CONECT      C      3 C4   C1   H1
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H2     1 C2
CONECT      H      1 N
CONECT      H1     1 C
END   
HET    8JW             17
HETNAM     8JW 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one
FORMUL      8JW    C6 H5 F3 N2 O1

RESIDUE   8JX     42
CONECT      OAB    1 CAR
CONECT      CAR    3 OAB  OAE  CAO
CONECT      OAE    2 CAR  H1
CONECT      CAO    4 CAR  CAM  H2   H3
CONECT      CAM    4 CAO  CAL  H4   H5
CONECT      CAL    4 CAM  CAN  H6   H7
CONECT      CAN    4 CAL  NAP  H8   H9
CONECT      NAP    3 CAN  SAW  H10
CONECT      SAW    4 NAP  OAC  OAD  CAT
CONECT      OAC    1 SAW
CONECT      OAD    1 SAW
CONECT      CAT    3 SAW  CAV  CAI
CONECT      CAV    3 CAT  CAK  CAU
CONECT      CAK    3 CAV  CAG  H11
CONECT      CAG    3 CAK  CAF  H12
CONECT      CAF    3 CAG  CAJ  H13
CONECT      CAJ    3 CAF  CAU  H14
CONECT      CAU    3 CAV  CAJ  CAS
CONECT      CAS    3 CAU  OAQ  CAH
CONECT      OAQ    2 CAS  CAA
CONECT      CAA    4 OAQ  H15  H16  H17
CONECT      CAH    3 CAS  CAI  H18
CONECT      CAI    3 CAT  CAH  H19
CONECT      H1     1 OAE
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 NAP
CONECT      H11    1 CAK
CONECT      H12    1 CAG
CONECT      H13    1 CAF
CONECT      H14    1 CAJ
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAH
CONECT      H19    1 CAI
END   
HET    8JX             42
HETNAM     8JX 5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic ac
HETNAM   2 8JX id
FORMUL      8JX    C16 H19 N1 O5 S1

RESIDUE   8JY     89
CONECT      C20    4 C18  O28  H1   H2
CONECT      C21    3 C22  O19  O27
CONECT      C22    4 C21  C23  H3   H4
CONECT      C17    4 C18  O14  H5   H6
CONECT      C18    4 C20  C17  O19  H7
CONECT      C01    3 C02  C06  O08
CONECT      C02    3 C01  C03  O09
CONECT      C03    3 C02  C04  O10
CONECT      C04    3 C03  C05  O11
CONECT      C05    3 C04  C06  O12
CONECT      C06    3 C01  C05  O07
CONECT      C23    4 C22  C24  H8   H9
CONECT      C24    4 C23  C25  H10  H11
CONECT      C25    4 C24  C26  H12  H13
CONECT      C26    4 C25  H14  H15  H16
CONECT      C29    4 C30  O28  H17  H18
CONECT      C30    4 C29  C31  H19  H20
CONECT      C31    4 C30  C32  H21  H43
CONECT      C32    4 C31  C33  H22  H42
CONECT      C33    4 C32  C34  H23  H24
CONECT      C34    4 C33  H25  H26  H27
CONECT      C35    3 C36  O12  O37
CONECT      C36    4 C35  C38  H28  H47
CONECT      C38    4 C36  C39  H29  H46
CONECT      C39    4 C38  C40  H30  H44
CONECT      C40    4 C39  C41  H31  H45
CONECT      C41    4 C40  C42  H32  H33
CONECT      C42    4 C41  H34  H35  H36
CONECT      O07    2 C06  P13
CONECT      O08    2 C01  H37
CONECT      O09    2 C02  H38
CONECT      O10    2 C03  H39
CONECT      O11    2 C04  H40
CONECT      O12    2 C05  C35
CONECT      O14    2 C17  P13
CONECT      O15    2 P13  H41
CONECT      O16    1 P13
CONECT      O19    2 C21  C18
CONECT      O27    1 C21
CONECT      O28    2 C20  C29
CONECT      O37    1 C35
CONECT      P13    4 O07  O14  O15  O16
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C36
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H34    1 C42
CONECT      H35    1 C42
CONECT      H36    1 C42
CONECT      H37    1 O08
CONECT      H38    1 O09
CONECT      H39    1 O10
CONECT      H40    1 O11
xxCONECT      H41    1 O15
CONECT      H42    1 C32
CONECT      H43    1 C31
CONECT      H45    1 C40
CONECT      H44    1 C39
CONECT      H46    1 C38
CONECT      H47    1 C36
END   
HET    8JY             89
HETNAM     8JY [2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propox
HETNAM   2 8JY y]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)ph
HETNAM   3 8JY enyl] (2~{E},4~{E})-hepta-2,4-dienoate
FORMUL      8JY    C28 H47 O13 P1

RESIDUE   8JZ     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  CAB  OAG
CONECT      CAB    4 CAH  HAB HABA HABB
CONECT      OAG    2 CAH  CAF
CONECT      CAF    4 OAG  CAE  HAF HAFA
CONECT      CAE    4 CAF  CAD  HAE HAEA
CONECT      CAD    4 CAE  CAA  HAD HADA
CONECT      CAA    4 CAD  HAA HAAA HAAB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
END   
HET    8JZ             20
HETNAM     8JZ butyl acetate
FORMUL      8JZ    C6 H12 O2

RESIDUE   8K0     38
CONECT      OAA    1 CAQ
CONECT      CAQ    3 OAA  OAD  CAO
CONECT      OAD    2 CAQ  H1
CONECT      CAO    4 CAQ  CAM  H2   H3
CONECT      CAM    4 CAO  CAL  H4   H5
CONECT      CAL    4 CAM  CAN  H6   H7
CONECT      CAN    4 CAL  NAP  H8   H9
CONECT      NAP    3 CAN  SAV  H10
CONECT      SAV    4 NAP  OAB  OAC  CAS
CONECT      OAB    1 SAV
CONECT      OAC    1 SAV
CONECT      CAS    3 SAV  CAU  CAI
CONECT      CAU    3 CAS  CAK  CAT
CONECT      CAK    3 CAU  CAG  H11
CONECT      CAG    3 CAK  CAF  H12
CONECT      CAF    3 CAG  CAJ  H13
CONECT      CAJ    3 CAF  CAT  H14
CONECT      CAT    3 CAU  CAJ  CAR
CONECT      CAR    3 CAT BRAE  CAH
CONECT     BRAE    1 CAR
CONECT      CAH    3 CAR  CAI  H15
CONECT      CAI    3 CAS  CAH  H16
CONECT      H1     1 OAD
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 NAP
CONECT      H11    1 CAK
CONECT      H12    1 CAG
CONECT      H13    1 CAF
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAI
END   
HET    8K0             38
HETNAM     8K0 5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic a
HETNAM   2 8K0 cid
FORMUL      8K0    C15 H16 Br1 N1 O4 S1

RESIDUE   8K1     88
CONECT      C11    4 C12  C13  C18  C10
CONECT      C12    4 C11  H1   H2   H3
CONECT      C13    4 C11  C14  H4   H5
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C15  C18  C23  C17
CONECT      C18    4 C11  C16  C19  H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C19  C21  O4   H13
CONECT      C21    4 C20  C22  C23  C29
CONECT      C22    4 C21  C26  H14  H15
CONECT      C23    4 C16  C21  C24  H16
CONECT      C25    4 C26  C24  H17  H18
CONECT      C28    4 C27  H19  H20  H21
CONECT      O8     2 P    H22
CONECT      P      4 O8   O7   O2   O3
CONECT      O7     1 P
CONECT      O2     2 P    C9
CONECT      C9     4 O2   C8   H23  H24
CONECT      C8     4 C9   C7   O9   H25
CONECT      C7     4 C8   O1   C6   H26
CONECT      O1     2 C7   H27
CONECT      C6     4 C7   O    C5   H28
CONECT      O      2 C6   H29
CONECT      O9     2 C8   C5
CONECT      C5     4 C6   O9   N4   H30
CONECT      N4     3 C5   C2   C4
CONECT      C2     3 N4   N2   C3
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1   H31
CONECT      N1     2 C1   C
CONECT      C4     3 N4   N3   H32
CONECT      N3     2 C4   C3
CONECT      C3     3 C2   N3   C
CONECT      C      3 N1   C3   N
CONECT      N      3 C    H33  H34
CONECT      O3     2 P    C10
CONECT      C10    3 C11  O3   O6
CONECT      O6     1 C10
CONECT      O4     2 C20  H35
CONECT      C29    4 C21  C27  H36  H37
CONECT      C27    4 C28  C29  O5   C26
CONECT      O5     2 C27  C24
CONECT      C26    4 C22  C25  C27  H38
CONECT      C24    4 C23  C25  O5   H39
CONECT      C17    4 C16  H40  H41  H42
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
xxCONECT      H22    1 O8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C8
CONECT      H26    1 C7
CONECT      H27    1 O1
CONECT      H28    1 C6
CONECT      H29    1 O
CONECT      H30    1 C5
CONECT      H31    1 C1
CONECT      H32    1 C4
CONECT      H33    1 N
CONECT      H34    1 N
CONECT      H35    1 O4
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C26
CONECT      H39    1 C24
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 C17
END   
HET    8K1             88
HETNAM     8K1 5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,1
HETNAM   2 8K1 3alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}ph
HETNAM   3 8K1 osphoryl]adenosine
FORMUL      8K1    C30 H42 N5 O10 P1

RESIDUE   8K2     14
CONECT      C2     3 C3   C1   H3
CONECT      CL     1 C3
CONECT      C3     3 C2   CL   S1
CONECT      C1     3 C2   C    H2
CONECT      S1     2 C3   C
CONECT      C      3 C1   S1   S
CONECT      S      4 C    O    O1   N
CONECT      O      1 S
CONECT      O1     1 S
CONECT      N      3 S    H1   H
CONECT      H3     1 C2
CONECT      H2     1 C1
CONECT      H1     1 N
CONECT      H      1 N
END   
HET    8K2             14
HETNAM     8K2 5-chloranylthiophene-2-sulfonamide
FORMUL      8K2    C4 H4 Cl1 N1 O2 S2

RESIDUE   8K3     28
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  N06  H8
CONECT      N06    3 C05  C07  H9
CONECT      C07    3 N06  C08  C12
CONECT      C08    3 C04  C07  C09
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C09  C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    3 C10  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  H13  H14
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 N06
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N15
CONECT      H14    1 N15
END   
HET    8K3             28
HETNAM     8K3 3-(2-azanylethyl)-1H-indole-5-carboxamide
FORMUL      8K3    C11 H13 N3 O

RESIDUE   8K4     54
CONECT      C13    3 C11  C14  H43
CONECT      C18    3 C12  N19  O20
CONECT      C17    3 C16  C11  H46
CONECT      C16    3 C17  C15  H45
CONECT      C15    3 C16  C14  F21
CONECT      C22    4 C23  N19  H47  H48
CONECT      C23    4 C22  C24  O25  H49
CONECT      C24    4 C23  N19  H51  H50
CONECT      C11    3 C13  C17  C2
CONECT      C12    4 C18  C2   H42  H41
CONECT      C1     4 C2   C6   C7   H27
CONECT      C2     4 C11  C12  C1   C3
CONECT      C3     4 C2   C4   C10  H28
CONECT      C4     4 C3   C5   H30  H29
CONECT      C5     4 C4   C6   C8   H31
CONECT      C6     4 C1   C5   H32  H33
CONECT      C7     4 C1   C9   H35  H34
CONECT      C8     4 C5   C9   H36  H37
CONECT      C9     4 C7   C8   C10  H38
CONECT      C10    4 C3   C9   H39  H40
CONECT      C14    3 C13  C15  H44
CONECT      N19    3 C18  C22  C24
CONECT      O20    1 C18
CONECT      F21    1 C15
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  H52  H53  H54
CONECT      H43    1 C13
CONECT      H46    1 C17
CONECT      H45    1 C16
CONECT      H47    1 C22
CONECT      H48    1 C22
CONECT      H49    1 C23
CONECT      H51    1 C24
CONECT      H50    1 C24
CONECT      H42    1 C12
CONECT      H41    1 C12
CONECT      H27    1 C1
CONECT      H28    1 C3
CONECT      H30    1 C4
CONECT      H29    1 C4
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H35    1 C7
CONECT      H34    1 C7
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      H38    1 C9
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H44    1 C14
CONECT      H52    1 C26
CONECT      H53    1 C26
CONECT      H54    1 C26
END   
HET    8K4             54
HETNAM     8K4 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin
HETNAM   2 8K4 -1-yl)ethanone 
FORMUL      8K4    C22 H28 F1 N1 O2

RESIDUE   8K5     22
CONECT      C4     3 C5   C3   H7
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C5   C7   H8
CONECT      N1     3 C    H2   H3
CONECT      C7     3 C6   C2   H9
CONECT      CL     1 C5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   S    H4   H5
CONECT      S      2 C1   C
CONECT      C      3 N1   S    N
CONECT      N      3 C    H    H1
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H9     1 C7
CONECT      H6     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H      1 N
CONECT      H1     1 N
END   
HET    8K5             22
HETNAM     8K5 [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]aza
HETNAM   2 8K5 nium
FORMUL      8K5    C8 H10 Cl1 N2 S1 1+

RESIDUE   8K6     56
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    8K6             56
HETSYN     8K6 N-Octadecane
HETNAM     8K6 Octadecane
FORMUL      8K6    C18 H38

RESIDUE   8K7     55
CONECT      C13    3 C11  C14  H43
CONECT      C18    3 C12  N19  O20
CONECT      C17    3 C16  C11  H46
CONECT      C16    3 C17  C15  H45
CONECT      C15    3 C16  C14  F21
CONECT      C23    4 O22  H48  H49  H47
CONECT      C24    4 N19  C25  H51  H50
CONECT      C11    3 C13  C17  C2
CONECT      C12    4 C18  C2   H41  H42
CONECT      C1     4 C2   C6   C7   H28
CONECT      C2     4 C11  C12  C1   C3
CONECT      C3     4 C2   C4   C10  H29
CONECT      C4     4 C3   C5   H31  H30
CONECT      C5     4 C4   C6   C8   H32
CONECT      C6     4 C1   C5   H34  H33
CONECT      C7     4 C1   C9   H35  H36
CONECT      C8     4 C5   C9   H38  H37
CONECT      C9     4 C7   C8   C10  O22
CONECT      C10    4 C3   C9   H40  H39
CONECT      C14    3 C13  C15  H44
CONECT      N19    3 C18  C24  C26
CONECT      O20    1 C18
CONECT      F21    1 C15
CONECT      O22    2 C23  C9
CONECT      C25    4 C24  C26  O27  H52
CONECT      C26    4 N19  C25  H53  H54
CONECT      O27    2 C25  H55
CONECT      H43    1 C13
CONECT      H46    1 C17
CONECT      H45    1 C16
CONECT      H48    1 C23
CONECT      H49    1 C23
CONECT      H47    1 C23
CONECT      H51    1 C24
CONECT      H50    1 C24
CONECT      H41    1 C12
CONECT      H42    1 C12
CONECT      H28    1 C1
CONECT      H29    1 C3
CONECT      H31    1 C4
CONECT      H30    1 C4
CONECT      H32    1 C5
CONECT      H34    1 C6
CONECT      H33    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H38    1 C8
CONECT      H37    1 C8
CONECT      H40    1 C10
CONECT      H39    1 C10
CONECT      H44    1 C14
CONECT      H52    1 C25
CONECT      H53    1 C26
CONECT      H54    1 C26
CONECT      H55    1 O27
END   
HET    8K7             55
HETNAM     8K7 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL
HETNAM   2 8K7 )-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
FORMUL      8K7    C22 H28 F1 N1 O3

RESIDUE   8K8     58
CONECT      C10    4 C09  C11  H1   H30
CONECT      C13    3 C14  N08  N17
CONECT      C14    3 C13  C27  N15
CONECT      C16    3 C18  N15  N17
CONECT      C18    4 C16  C22  C25  C19
CONECT      C21    4 C22  C20  H2   H3
CONECT      C22    4 C18  C21  C23  H4
CONECT      C23    4 C22  C24  H5   H6
CONECT      C24    4 C23  C25  C26  H7
CONECT      C25    4 C18  C24  H8   H9
CONECT      C26    4 C24  C20  H10  H11
CONECT      C27    3 C14  N05  O28
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    4 C01  C03  H15  H16
CONECT      C03    4 C02  C04  H17  H18
CONECT      C04    4 C03  N05  H19  H20
CONECT      N05    3 C27  C04  C06
CONECT      C06    3 N05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C13  C06  C09
CONECT      C09    4 C10  N08  H21  H31
CONECT      C11    4 C10  O12  H22  H23
CONECT      O12    2 C11  H24
CONECT      N15    3 C14  C16  H25
CONECT      N17    2 C13  C16
CONECT      C19    4 C18  C20  H27  H28
CONECT      C20    4 C21  C26  C19  H29
CONECT      O28    1 C27
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C02
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C09
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 O12
CONECT      H25    1 N15
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C10
CONECT      H31    1 C09
END   
HET    8K8             58
HETNAM     8K8 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricycl
HETNAM   2 8K8 o[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
FORMUL      8K8    C21 H30 N4 O3

RESIDUE   8K9     79
CONECT      C1     4 C2   C3   C5   C
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   C4   H4   H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C5     3 C1   C6   C29
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   C12  C10
CONECT      C9     4 C8   H10  H11  H12
CONECT      O1     1 C24
CONECT      C24    3 O1   N1   C23
CONECT      N1     3 C24  C19  C20
CONECT      C19    4 N1   C18  H13  H14
CONECT      C23    3 C24  C22  H15
CONECT      C22    3 C23  C21  H17
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 N1   C21  C26
CONECT      C26    4 C20  C25  C27  H20
CONECT      C25    4 C26  C18  H21  H22
CONECT      C18    4 C19  C25  C17  H23
CONECT      C17    4 C18  N    H24  H25
CONECT      C27    4 C26  N    H26  H27
CONECT      N      3 C17  C27  C16
CONECT      C16    4 N    C15  H29  H30
CONECT      C15    4 C16  O2   C14  H31
CONECT      O2     2 C15  H32
CONECT      C14    4 C15  O    H33  H34
CONECT      O      2 C14  C13
CONECT      C13    3 C7   O    C28
CONECT      C12    4 C8   H35  H36  H37
CONECT      C10    4 C8   C11  H38  H39
CONECT      C11    4 C10  H40  H41  H42
CONECT      C28    3 C13  C29  H43
CONECT      C29    3 C5   C28  H44
CONECT      C      4 C1   H45  H46  H47
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C18
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C15
CONECT      H32    1 O2
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C11
CONECT      H41    1 C11
CONECT      H42    1 C11
CONECT      H43    1 C28
CONECT      H44    1 C29
CONECT      H45    1 C
CONECT      H46    1 C
CONECT      H47    1 C
END   
HET    8K9             79
HETNAM     8K9 (1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl
HETNAM   2 8K9 )phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0
HETNAM   3 8K9 ^{2,7}]trideca-2,4-dien-6-one
FORMUL      8K9    C30 H44 N2 O3

RESIDUE   8KA     62
CONECT      N14    3 C13  C18  C16
CONECT      C13    3 N14  C12  O15
CONECT      C18    4 N14  C17  H52  H51
CONECT      C17    4 C18  C16  O19  H50
CONECT      C16    4 N14  C17  H49  H48
CONECT      C20    3 C21  C11  H54
CONECT      C21    3 C20  C22  H55
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H56
CONECT      C24    3 C23  C11  H57
CONECT      C11    3 C20  C24  C1
CONECT      C12    4 C13  C1   H46  H47
CONECT      C27    3 C26  C28  H59
CONECT      C1     4 C11  C12  C3   C4
CONECT      C2     4 C7   C9   O32  H33
CONECT      C3     4 C1   C5   C10  H34
CONECT      C4     4 C1   C6   C8   H35
CONECT      C5     4 C3   C7   H36  H37
CONECT      C6     4 C4   C7   H38  H39
CONECT      C7     4 C2   C5   C6   H40
CONECT      C8     4 C4   C9   H42  H41
CONECT      C9     4 C2   C8   C10  H43
CONECT      C10    4 C3   C9   H44  H45
CONECT      O15    1 C13
CONECT      O19    2 C17  H53
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C27  C25  H58
CONECT      C28    3 C27  C29  F31
CONECT      C29    3 C28  C30  H60
CONECT      C30    3 C25  C29  H61
CONECT      F31    1 C28
CONECT      O32    2 C2   H62
CONECT      H52    1 C18
CONECT      H51    1 C18
CONECT      H50    1 C17
CONECT      H49    1 C16
CONECT      H48    1 C16
CONECT      H54    1 C20
CONECT      H55    1 C21
CONECT      H56    1 C23
CONECT      H57    1 C24
CONECT      H46    1 C12
CONECT      H47    1 C12
CONECT      H59    1 C27
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C7
CONECT      H42    1 C8
CONECT      H41    1 C8
CONECT      H43    1 C9
CONECT      H44    1 C10
CONECT      H45    1 C10
CONECT      H53    1 O19
CONECT      H58    1 C26
CONECT      H60    1 C29
CONECT      H61    1 C30
CONECT      H62    1 O32
END   
HET    8KA             62
HETNAM     8KA 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXY
HETNAM   2 8KA ADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
FORMUL      8KA    C27 H30 F1 N1 O3

RESIDUE   8KB     19
CONECT      C4     4 C    O1   H9   H10
CONECT      O      2 C    H1
CONECT      C      4 C4   O    C1   H
CONECT      O1     2 C4   C3
CONECT      C3     4 O1   C2   H7   H8
CONECT      C2     4 C3   N    H5   H6
CONECT      N      3 C2   C1   H11
CONECT      C1     4 C    N    H2   H3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H1     1 O
CONECT      H      1 C
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H11    1 N
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    8KB             19
HETNAM     8KB (6~{R})-1,4-oxazepan-6-ol
FORMUL      8KB    C5 H11 N1 O2

RESIDUE   8KC     68
CONECT      C21    4 C20 H211 H213 H212
CONECT      C20    4 C21  C19 H202 H201
CONECT      C19    4 C20  C18 H192 H191
CONECT      C18    4 C19  C17 H182 H181
CONECT      C17    4 C18  C16  N22 H171
CONECT      C10    3 C11  C06  C09
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C09 H141
CONECT      C16    3 C17  N15  O35
CONECT      C27    4 C28  C23 H272 H271
CONECT      C28    4 C27  C29 H282 H281
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C02    3 C04  O01  O03
CONECT      C04    4 C02  C05  N15 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C06  N08 H071
CONECT      C09    3 C10  C14  N08
CONECT      C23    4 C27  C24  N22 H231
CONECT      C24    3 C23  O25  O26
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT      N08    3 C07  C09 H081
CONECT      N15    3 C16  C04 H151
CONECT      N22    3 C17  C23 H221
CONECT      O01    1 C02
CONECT      O03    2 C02  H2
CONECT      O25    1 C24
CONECT      O26    2 C24  H3
CONECT      O35    1 C16
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H171    1 C17
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H231    1 C23
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H081    1 N08
CONECT     H151    1 N15
CONECT     H221    1 N22
CONECT      H2     1 O03
CONECT      H3     1 O26
END   
HET    8KC             68
HETNAM     8KC (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-
HETNAM   2 8KC oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyli
HETNAM   3 8KC dene-hexan-2-yl]amino]-4-phenyl-butanoic acid
FORMUL      8KC    C27 H33 N3 O5

RESIDUE   8KD     55
CONECT      C13    3 C18  C14  H44
CONECT      C18    3 C13  C19  H45
CONECT      C15    3 C12  N16  O17
CONECT      C19    3 C18  C20  H46
CONECT      C20    3 C19  C21  H47
CONECT      C21    3 C20  C14  H48
CONECT      C22    4 C23  N16  H50  H49
CONECT      C23    4 C22  C24  O25  H51
CONECT      C24    4 C23  N16  H52  H53
CONECT      C11    4 C2   C14  H40  H41
CONECT      C12    4 C15  C2   H42  H43
CONECT      C1     4 C2   C6   C7   H27
CONECT      C2     4 C11  C12  C1   C3
CONECT      C3     4 C2   C4   C10  H28
CONECT      C4     4 C3   C5   H29  H30
CONECT      C5     4 C4   C6   C8   H31
CONECT      C6     4 C1   C5   H33  H32
CONECT      C7     4 C1   C9   H34  H35
CONECT      C8     4 C5   C9   O26  H36
CONECT      C9     4 C7   C8   C10  H37
CONECT      C10    4 C3   C9   H39  H38
CONECT      C14    3 C13  C21  C11
CONECT      N16    3 C15  C22  C24
CONECT      O17    1 C15
CONECT      O25    2 C23  H54
CONECT      O26    2 C8   H55
CONECT      H44    1 C13
CONECT      H45    1 C18
CONECT      H46    1 C19
CONECT      H47    1 C20
CONECT      H48    1 C21
CONECT      H50    1 C22
CONECT      H49    1 C22
CONECT      H51    1 C23
CONECT      H52    1 C24
CONECT      H53    1 C24
CONECT      H40    1 C11
CONECT      H41    1 C11
CONECT      H42    1 C12
CONECT      H43    1 C12
CONECT      H27    1 C1
CONECT      H28    1 C3
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C5
CONECT      H33    1 C6
CONECT      H32    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H39    1 C10
CONECT      H38    1 C10
CONECT      H54    1 O25
CONECT      H55    1 O26
END   
HET    8KD             55
HETNAM     8KD 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETID
HETNAM   2 8KD IN-1-YL)ETHAN-1-ONE
FORMUL      8KD    C22 H29 N1 O3

RESIDUE   8KF     40
CONECT      C13    3 C04  C12  N14
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C15  C19  H1
CONECT      C22    3 C23  C27  N21
CONECT      C24    3 C23  C25  H2
CONECT      C26    3 C25  C27  H3
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C13  C02  C05
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  C11
CONECT      C07    4 C06  F08  F09  F10
CONECT      C11    3 C06  C12  H5
CONECT      C12    3 C13  C11  H6
CONECT      C16    3 C15  C17  H7
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C20  C18  H8
CONECT      C23    3 C17  C22  C24
CONECT      C25    3 C24  C26  H9
CONECT      C27    3 C22  C26  H10
CONECT      F08    1 C07
CONECT      F09    1 C07
CONECT      F10    1 C07
CONECT      N14    3 C13  C15  H11
CONECT      N21    3 C22  C18  H12
CONECT      O01    2 C02  H13
CONECT      O03    1 C02
CONECT      H1     1 C20
CONECT      H2     1 C24
CONECT      H3     1 C26
CONECT      H4     1 C05
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 N14
CONECT      H12    1 N21
CONECT      H13    1 O01
END   
HET    8KF             40
HETNAM     8KF 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic 
HETNAM   2 8KF acid
FORMUL      8KF    C20 H13 F3 N2 O2

RESIDUE   8KG     52
CONECT      C13    3 C11  C14  H41
CONECT      C18    3 C12  N19  O20
CONECT      C17    3 C16  C11  H45
CONECT      C16    3 C17  C15  H44
CONECT      C15    3 C16  C14  H43
CONECT      C22    4 C23  N19  H48  H47
CONECT      C23    4 C22  C24  O25  H49
CONECT      C24    4 C23  N19  H50  H51
CONECT      C11    3 C13  C17  C2
CONECT      C12    4 C18  C2   H39  H40
CONECT      C1     4 C2   C6   C7   H26
CONECT      C2     4 C11  C12  C1   C3
CONECT      C3     4 C2   C4   C10  H27
CONECT      C4     4 C3   C5   H28  H29
CONECT      C5     4 C4   C6   C8   H30
CONECT      C6     4 C1   C5   H32  H31
CONECT      C7     4 C1   C9   H33  H34
CONECT      C8     4 C5   C9   O21  H35
CONECT      C9     4 C7   C8   C10  H36
CONECT      C10    4 C3   C9   H38  H37
CONECT      C14    3 C13  C15  H42
CONECT      N19    3 C18  C22  C24
CONECT      O20    1 C18
CONECT      O21    2 C8   H46
CONECT      O25    2 C23  H52
CONECT      H41    1 C13
CONECT      H45    1 C17
CONECT      H44    1 C16
CONECT      H43    1 C15
CONECT      H48    1 C22
CONECT      H47    1 C22
CONECT      H49    1 C23
CONECT      H50    1 C24
CONECT      H51    1 C24
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H26    1 C1
CONECT      H27    1 C3
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C5
CONECT      H32    1 C6
CONECT      H31    1 C6
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 C9
CONECT      H38    1 C10
CONECT      H37    1 C10
CONECT      H42    1 C14
CONECT      H46    1 O21
CONECT      H52    1 O25
END   
HET    8KG             52
HETNAM     8KG 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDRO
HETNAM   2 8KG XYAZETIDIN-1-YL)ETHAN-1-ONE
FORMUL      8KG    C21 H27 N1 O3

RESIDUE   8KH    132
CONECT      O6     1 C20
CONECT      C20    3 O6   C19  N4
CONECT      C19    3 C20  C18  C48
CONECT      C18    3 C19  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C48    3 C19  C49  H3
CONECT      C49    3 C48  C16  H4
CONECT      C16    3 C17  C49  C15
CONECT      C15    3 C16  C14  C50
CONECT      C14    3 C15  C6   H5
CONECT      C6     3 C14  N2   C5
CONECT      N2     3 C6   C7   H6
CONECT      C7     3 N2   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C12  C9
CONECT      C12    3 C8   C13  C11
CONECT      C13    4 C12  F2   F1   F
CONECT      F2     1 C13
CONECT      F1     1 C13
CONECT      F      1 C13
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  O    N3
CONECT      O      1 C10
CONECT      N3     3 C10  C9   H62
CONECT      C9     3 C8   N3   H9
CONECT      C50    3 C15  C51  H10
CONECT      C51    3 C50  C5   H11
CONECT      C5     3 C6   C51  N1
CONECT      N1     3 C5   C2   C4
CONECT      C2     4 N1   C1   H12  H13
CONECT      C1     4 C2   N    H14  H15
CONECT      C4     4 N1   C3   H16  H17
CONECT      C3     4 C4   N    H18  H19
CONECT      N      3 C1   C3   C
CONECT      C      4 N    H21  H22  H23
CONECT      N4     3 C20  C21  H24
CONECT      C21    4 N4   C22  H25  H26
CONECT      C22    4 C21  C23  H27  H28
CONECT      C23    4 C22  C24  H29  H30
CONECT      C24    4 C23  C25  H31  H32
CONECT      C25    3 C24  O5   N5
CONECT      O5     1 C25
CONECT      N5     3 C25  C26  H33
CONECT      C26    4 N5   C27  C31  H34
CONECT      C27    4 C26  C30  C29  C28
CONECT      C30    4 C27  H35  H36  H37
CONECT      C29    4 C27  H38  H39  H40
CONECT      C28    4 C27  H41  H42  H43
CONECT      C31    3 C26  O4   N6
CONECT      O4     1 C31
CONECT      N6     3 C31  C35  C32
CONECT      C35    4 N6   C34  C36  H44
CONECT      C34    4 C35  C33  H45  H46
CONECT      C33    4 C34  O2   C32  H47
CONECT      O2     2 C33  H48
CONECT      C32    4 N6   C33  H49  H50
CONECT      C36    3 C35  O3   N7
CONECT      O3     1 C36
CONECT      N7     3 C36  C37  H51
CONECT      C37    4 N7   C38  H52  H53
CONECT      C38    3 C37  C41  C39
CONECT      C41    3 C38  C42  H54
CONECT      C42    3 C41  C43  H55
CONECT      C43    3 C42  C40  C44
CONECT      C40    3 C43  C39  H56
CONECT      C39    3 C38  C40  H57
CONECT      C44    3 C43  S    C45
CONECT      S      2 C44  C47
CONECT      C47    3 S    N8   H58
CONECT      N8     2 C47  C45
CONECT      C45    3 C44  N8   C46
CONECT      C46    4 C45  H59  H60  H61
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C48
CONECT      H4     1 C49
CONECT      H5     1 C14
CONECT      H6     1 N2
CONECT      H8     1 C11
CONECT      H9     1 C9
CONECT      H10    1 C50
CONECT      H11    1 C51
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 N4
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 N5
CONECT      H34    1 C26
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 C35
CONECT      H45    1 C34
CONECT      H46    1 C34
CONECT      H47    1 C33
CONECT      H48    1 O2
CONECT      H49    1 C32
CONECT      H50    1 C32
CONECT      H51    1 N7
CONECT      H52    1 C37
CONECT      H53    1 C37
CONECT      H54    1 C41
CONECT      H55    1 C42
CONECT      H56    1 C40
CONECT      H57    1 C39
CONECT      H58    1 C47
CONECT      H59    1 C46
CONECT      H60    1 C46
CONECT      H61    1 C46
CONECT      H62    1 N3
END   
HET    8KH            132
HETSYN     8KH Homer (chemical degrader probe)
HETNAM     8KH N-[5-[4-[[5-[[(2S)-3,3-dimethyl-1-[(2S,4R)-2-[[4-(4-met
HETNAM   2 8KH hyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl
HETNAM   3 8KH -pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-o
HETNAM   4 8KH xidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpipera
HETNAM   5 8KH zin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H
HETNAM   6 8KH -pyridine-3-carboxamide
FORMUL      8KH    C52 H60 F3 N9 O7 S

RESIDUE   8KK     59
CONECT      C10    4 P01  N04  H1   H2
CONECT      C11    3 N04  O04  O05
CONECT      C12    4 C13  O04  H3   H4
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      O01    2 P01  H8
CONECT      P01    4 C10  O01  N01  O03
CONECT      N01    3 P01  C01  H9
CONECT      C01    4 N01  C02  C06  H10
CONECT      C02    4 C01  C03  H11  H12
CONECT      C03    4 C02  C04  C05  H13
CONECT      C04    4 C03  H14  H15  H16
CONECT      C05    4 C03  H17  H18  H19
CONECT      C06    3 C01  N02  O02
CONECT      N02    3 C06  C07  H20
CONECT      C07    4 N02  C08  H21  H22
CONECT      C08    4 C07  C09  H23  H24
CONECT      C09    4 C08  N03  H25  H26
CONECT      N03    3 C09  H27  H28
CONECT      O02    1 C06
CONECT      O03    1 P01
CONECT      N04    3 C10  C11  H30
CONECT      O04    2 C11  C12
CONECT      C17    3 C16  C18  H31
CONECT      C18    3 C13  C17  H32
CONECT      O05    1 C11
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
xxCONECT      H8     1 O01
CONECT      H9     1 N01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 N02
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 C09
CONECT      H26    1 C09
CONECT      H27    1 N03
CONECT      H28    1 N03
CONECT      H30    1 N04
CONECT      H31    1 C17
CONECT      H32    1 C18
END   
HET    8KK             59
HETNAM     8KK ~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidan
HETNAM   2 8KK ylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)
HETNAM   3 8KK phosphonamidic acid
FORMUL      8KK    C18 H31 N4 O5 P1

RESIDUE   8KL     65
CONECT      CAB    3 CAD  CAG  NAA
CONECT      CAC    3 CAE  CAJ  CAK
CONECT      CAD    3 CAB  CAH  CAI
CONECT      CAE    3 CAC  NAA  H1
CONECT      CAG    3 CAB  CAK  H2
CONECT      CAH    3 CAD  CAO  CAU
CONECT      CAI    3 CAD  CAL  H3
CONECT      CAJ    3 CAC  CAS  OBA
CONECT      CAK    3 CAC  CAG  CAV
CONECT      CAL    3 CAI  CAM  OAQ
CONECT      CAM    3 CAL  CAO  OAR
CONECT      CAN    3 CAX  CBE  NAF
CONECT      CAO    3 CAH  CAM  H4
CONECT      CAP    4 CAU  NAA  H5   H6
CONECT      CAS    3 CAJ  CAW  OBB
CONECT      CAT    4 OAQ  OAR  H7   H8
CONECT      CAU    4 CAH  CAP  H9   H10
CONECT      CAV    3 CAK  CAW  H11
CONECT      CAW    3 CAS  CAV  H12
CONECT      CAX    3 CAN  CBG  CBH
CONECT      CAY    4 CBC  NAF  H13  H14
CONECT      CAZ    3 CBD  NAF  H15
CONECT      CBC    4 CAY  CBF  H16  H17
CONECT      CBD    3 CAZ  CBG  H18
CONECT      CBE    3 CAN  CBJ  H19
CONECT      CBF    4 CBC  OBA  H20  H21
CONECT      CBG    3 CAX  CBD  H22
CONECT      CBH    3 CAX  CBK  H23
CONECT      CBI    4 OBB  H24  H25  H26
CONECT      CBJ    3 CBE  CBK  H27
CONECT      CBK    3 CBH  CBJ  H28
CONECT      NAA    3 CAB  CAE  CAP
CONECT      NAF    3 CAN  CAY  CAZ
CONECT      OAQ    2 CAL  CAT
CONECT      OAR    2 CAM  CAT
CONECT      OBA    2 CAJ  CBF
CONECT      OBB    2 CAS  CBI
CONECT      H1     1 CAE
CONECT      H2     1 CAG
CONECT      H3     1 CAI
CONECT      H4     1 CAO
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAV
CONECT      H12    1 CAW
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CBC
CONECT      H17    1 CBC
CONECT      H18    1 CBD
CONECT      H19    1 CBE
CONECT      H20    1 CBF
CONECT      H21    1 CBF
CONECT      H22    1 CBG
CONECT      H23    1 CBH
CONECT      H24    1 CBI
CONECT      H25    1 CBI
CONECT      H26    1 CBI
CONECT      H27    1 CBJ
CONECT      H28    1 CBK
END   
HET    8KL             65
HETNAM     8KL 9-O-3'-quinolinium propylberberine
FORMUL      8KL    C31 H28 N2 O4 2+

RESIDUE   8KM     41
CONECT      CAH    4 CAI  CAG  H1   H2
CONECT      CAI    4 CAH  CAG  H3   H4
CONECT      CAG    4 CAH  CAI  CAA  H5
CONECT      CAA    3 CAG  CAB  CAF
CONECT      CAB    3 CAA  CAC  H6
CONECT      CAF    3 CAA  CAJ  CAE
CONECT      CAJ    2 CAF  NAK
CONECT      NAK    1 CAJ
CONECT      CAE    3 CAF  CAD  H7
CONECT      CAD    3 CAE  CAC  H8
CONECT      CAC    3 CAB  CAD  NAL
CONECT      NAL    3 CAC  SAM  H9
CONECT      SAM    4 NAL  OAW  OAV  CAN
CONECT      OAW    1 SAM
CONECT      OAV    1 SAM
CONECT      CAN    4 SAM  CAO  H10  H11
CONECT      CAO    3 CAN  CAT  CAP
CONECT      CAT    3 CAO  CAS  H12
CONECT      CAS    3 CAT  CAR  H13
CONECT      CAR    3 CAS  CAU  CAQ
CONECT      CAU    4 CAR  H14  H15  H16
CONECT      CAQ    3 CAR  CAP  H17
CONECT      CAP    3 CAO  CAQ  H18
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H6     1 CAB
CONECT      H7     1 CAE
CONECT      H8     1 CAD
CONECT      H9     1 NAL
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAT
CONECT      H13    1 CAS
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CAU
CONECT      H17    1 CAQ
CONECT      H18    1 CAP
END   
HET    8KM             41
HETNAM     8KM N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)metha
HETNAM   2 8KM nesulfonamide
FORMUL      8KM    C18 H18 N2 O2 S1

RESIDUE   8KN     65
CONECT      C10    4 C09  N03  H1   H2
CONECT      C11    3 C07  O02  O03
CONECT      C12    4 P01  N04  H3   H4
CONECT      C13    3 N04  O06  O07
CONECT      C14    4 C15  O06  H5   H6
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C20  C18  H8
CONECT      C20    3 C15  C19  H9
CONECT      O01    1 P01
CONECT      P01    4 C12  O01  N01  O05
CONECT      N01    3 P01  C01  H10
CONECT      C01    4 N01  C02  C06  H11
CONECT      C02    4 C01  C03  H12  H13
CONECT      C03    4 C02  C04  C05  H14
CONECT      C04    4 C03  H15  H16  H17
CONECT      C05    4 C03  H18  H19  H20
CONECT      C06    3 C01  N02  O04
CONECT      N02    3 C06  C07  H21
CONECT      C07    4 C11  N02  C08  H22
CONECT      O02    1 C11
CONECT      O03    2 C11  H23
CONECT      O04    1 C06
CONECT      O05    2 P01  H24
CONECT      N04    3 C12  C13  H25
CONECT      O06    2 C13  C14
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C19  C17  H27
CONECT      O07    1 C13
CONECT      C08    4 C07  C09  H28  H29
CONECT      C09    4 C10  C08  H30  H31
CONECT      N03    3 C10  H32  H33
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 N01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C05
CONECT      H21    1 N02
CONECT      H22    1 C07
CONECT      H23    1 O03
xxCONECT      H24    1 O05
CONECT      H25    1 N04
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C08
CONECT      H29    1 C08
CONECT      H30    1 C09
CONECT      H31    1 C09
CONECT      H32    1 N03
CONECT      H33    1 N03
END   
HET    8KN             65
HETNAM     8KN (2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phen
HETNAM   2 8KN ylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl
HETNAM   3 8KN ]amino]pentanoic acid
FORMUL      8KN    C20 H33 N4 O7 P1

RESIDUE   8KO     48
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H7
CONECT      CE2    3 CD2  CZ   H8
CONECT      CZ     3 CE2  CE1  H9
CONECT      CE1    3 CZ   CD1  H10
CONECT      CD1    3 CG   CE1  H11
CONECT      C      4 CA   O    C10  H12
CONECT      O      2 C    H13
CONECT      C10    3 C    O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C11  H14
CONECT      C11    4 N2   C12  C16  H15
CONECT      C12    4 C11  C13  H16  H3
CONECT      C13    4 C12  C14  C15  H25
CONECT      C14    4 C13  H17  H18  H19
CONECT      C15    4 C13  H20  H21  H22
CONECT      C16    3 C11  O3   N3
CONECT      O3     1 C16
CONECT      N3     3 C16  O4   H23
CONECT      O4     2 N3   H24
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD2
CONECT      H8     1 CE2
CONECT      H9     1 CZ
CONECT      H10    1 CE1
CONECT      H11    1 CD1
CONECT      H12    1 C
CONECT      H13    1 O
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 N3
CONECT      H24    1 O4
CONECT      H3     1 C12
CONECT      H25    1 C13
END   
HET    8KO             48
HETNAM     8KO (2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]
HETNAM   2 8KO amino]-4-methyl-N-oxidanyl-pentanamide
FORMUL      8KO    C16 H25 N3 O4

RESIDUE   8KP     43
CONECT      CAT    4 CAS  H1   H2   H3
CONECT      CAS    4 CAT  CAO  H4   H5
CONECT      CAO    3 CAS  CAK  CAN
CONECT      CAK    3 CAO  CAJ  H6
CONECT      CAN    3 CAO  CAQ  CAM
CONECT      CAQ    2 CAN  NAR
CONECT      NAR    1 CAQ
CONECT      CAM    3 CAN  CAP  CAL
CONECT      CAP    4 CAM  H7   H8   H9
CONECT      CAL    3 CAM  CAJ  H10
CONECT      CAJ    3 CAK  CAL  NAI
CONECT      NAI    3 CAJ  SAH  H11
CONECT      SAH    4 NAI  OAU  OAV  CAG
CONECT      OAU    1 SAH
CONECT      OAV    1 SAH
CONECT      CAG    4 SAH  CAE  H12  H13
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H14
CONECT      CAC    3 CAD  CAB  H15
CONECT      CAB    3 CAC  CAW  CAA
CONECT      CAW    4 CAB  H16  H17  H18
CONECT      CAA    3 CAB  CAF  H19
CONECT      CAF    3 CAE  CAA  H20
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAT
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAK
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAL
CONECT      H11    1 NAI
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAD
CONECT      H15    1 CAC
CONECT      H16    1 CAW
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 CAA
CONECT      H20    1 CAF
END   
HET    8KP             43
HETNAM     8KP N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)me
HETNAM   2 8KP thanesulfonamide
FORMUL      8KP    C18 H20 N2 O2 S1

RESIDUE   8KQ     44
CONECT      C10    3 C09  C11  C18
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16 H151
CONECT      C20    4 C08  C19 H201 H202
CONECT      C21    3 C22  C06  C25
CONECT      C22    3 C21  O23  O24
CONECT      C02    4 C03  F01  F26  F27
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C21  C05  N07
CONECT      C08    4 C20  C09  N07 H081
CONECT      C09    4 C10  C08 H091 H092
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  C11  N17
CONECT      C18    3 C10  C19  N17
CONECT      C19    4 C20  C18 H192 H191
CONECT      C25    3 C21  C03 H251
CONECT      F01    1 C02
CONECT      F26    1 C02
CONECT      F27    1 C02
CONECT      N07    3 C06  C08 H071
CONECT      N17    3 C16  C18 H171
CONECT      O23    2 C22  H1
CONECT      O24    1 C22
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H071    1 N07
CONECT     H171    1 N17
CONECT      H1     1 O23
END   
HET    8KQ             44
HETNAM     8KQ 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(
HETNAM   2 8KQ trifluoromethyl)benzoic acid
FORMUL      8KQ    C20 H17 F3 N2 O2

RESIDUE   8KR     41
CONECT      O1     1 C1
CONECT      C1     3 O1   N    N2
CONECT      N      3 C1   CA   H1
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   C4   H2
CONECT      C4     3 C    CD1  H3
CONECT      CD1    3 C4   CG1  H4
CONECT      CG1    3 CD1  CB   H5
CONECT      CB     3 CA   CG1  CG2
CONECT      CG2    4 CB   H6   H7   H8
CONECT      N2     3 C1   C9   H9
CONECT      C9     4 N2   C10  C14  H10
CONECT      C10    4 C9   C11  H11  H12
CONECT      C11    4 C10  C12  C13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C13    4 C11  H17  H18  H19
CONECT      C14    3 C9   O2   N3
CONECT      O2     1 C14
CONECT      N3     3 C14  O3   H20
CONECT      O3     2 N3   H21
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C4
CONECT      H4     1 CD1
CONECT      H5     1 CG1
CONECT      H6     1 CG2
CONECT      H7     1 CG2
CONECT      H8     1 CG2
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 N3
CONECT      H21    1 O3
END   
HET    8KR             41
HETNAM     8KR (2R)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-N-oxid
HETNAM   2 8KR anyl-pentanamide
FORMUL      8KR    C14 H21 N3 O3

RESIDUE   8KS     54
CONECT      C12    4 C05  C13  C26  H1
CONECT      C11    3 C10  C06  H2
CONECT      C10    3 C11  C09  H3
CONECT      O15    2 C16  C13
CONECT      C16    3 O15  C17  C25
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H4
CONECT      C04    4 C02  C05  C26  H5
CONECT      C05    4 C12  C04  C06  H6
CONECT      C06    3 C11  C05  C07
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      C13    3 C12  O15  O14
CONECT      O14    1 C13
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C16  C20  C24
CONECT      C26    4 C12  C04  C27  H17
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  C32  H21
CONECT      C32    3 C27  C31  H22
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 O03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
END   
HET    8KS             54
HETNAM     8KS (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-di
HETNAM   2 8KS phenylcyclobutane-1-carboxylic acid
FORMUL      8KS    C28 H22 O4

RESIDUE   8KU     62
CONECT      C1     3 C2   N4   O1
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  C7
CONECT      C13    4 C12  C6   H3   H4
CONECT      C14    3 C15  N2   N4
CONECT      C15    4 C14  C26  N3   H5
CONECT      C16    3 C17  N3   O5
CONECT      C17    4 C16  S1   H6   H7
CONECT      C18    3 C19  C23  S1
CONECT      C19    3 C18  C20  H8
CONECT      C2     3 C1   C3   O2
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  CL1
CONECT      C24    4 C25  N3   H12  H13
CONECT      C25    4 C24  C26  H14  H15
CONECT      C26    4 C15  C25  H16  H17
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   N1   O4
CONECT      C5     4 C6   N1   H18  H19
CONECT      C6     4 C13  C5   O3   H20
CONECT      C7     3 C12  C8   O3
CONECT      C8     3 C7   C9   H21
CONECT      C9     3 C10  C8   H22
CONECT      N1     3 C4   C5   H23
CONECT      N2     2 C14  C3
CONECT      N3     3 C15  C16  C24
CONECT      N4     3 C1   C14  H24
CONECT      O1     1 C1
CONECT      O2     2 C2   H25
CONECT      O3     2 C6   C7
CONECT      O4     1 C4
CONECT      O5     1 C16
CONECT      S1     2 C17  C18
CONECT      CL1    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 N1
CONECT      H24    1 N4
CONECT      H25    1 O2
END   
HET    8KU             62
HETSYN     8KU SRI-30027
HETNAM     8KU 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-
HETNAM   2 8KU 2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-
HETNAM   3 8KU hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
FORMUL      8KU    C26 H25 Cl1 N4 O5 S1

RESIDUE   8KV     44
CONECT      C8     3 N2   C13  C9
CONECT      C5     4 C6   N1   C4   H1
CONECT      C6     4 C5   H2   H3   H4
CONECT      N1     3 C5   C7   H5
CONECT      C2     3 C16  C3   O1
CONECT      N2     3 C8   C7   H6
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C14  C3
CONECT      O2     1 C7
CONECT      C7     3 N1   N2   O2
CONECT      C1     4 O1   H7   H8   H9
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C4   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C2   C15  C17
CONECT      C17    3 C16  C18  O3
CONECT      C18    3 N3   C17  H16
CONECT      C19    3 N3   O3   H17
CONECT      C3     3 C2   C4   H18
CONECT      C9     3 C8   C10  H19
CONECT      O1     2 C2   C1
CONECT      O3     2 C17  C19
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C3
CONECT      H19    1 C9
END   
HET    8KV             44
HETNAM     8KV N-{(1S)-1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethyl}-N
HETNAM   2 8KV '-phenylurea
FORMUL      8KV    C19 H19 N3 O3

RESIDUE   8KW     34
CONECT      CAA    4 OAB  H1   H2   H3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  CAD  CAK
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAK    3 CAC  CAL  H5
CONECT      CAL    3 CAK  OAQ  CAM
CONECT      OAQ    2 CAL  H6
CONECT      CAM    3 CAL  CAE  H7
CONECT      CAE    3 CAD  CAM  CAF
CONECT      CAF    4 CAE  CAG  H8   H9
CONECT      CAG    4 CAF  CAH  H10  H11
CONECT      CAH    3 CAG  CAI  CAN
CONECT      CAI    3 CAH  CAJ  H12
CONECT      CAJ    3 CAI  CAP  H13
CONECT      CAP    3 CAJ  CAO  H14
CONECT      CAO    3 CAP  CAN  H15
CONECT      CAN    3 CAH  CAO  OAR
CONECT      OAR    2 CAN  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAK
CONECT      H6     1 OAQ
CONECT      H7     1 CAM
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAP
CONECT      H15    1 CAO
CONECT      H16    1 OAR
END   
HET    8KW             34
HETNAM     8KW 3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
FORMUL      8KW    C15 H16 O3

RESIDUE   8KX     44
CONECT      N      3 S    C15  H1
CONECT      C      4 C18  F01  F02  F
CONECT      O      1 S
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C04  C08  O02
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  O01
CONECT      C11    3 C08  C12  H6
CONECT      C12    3 C11  C13  S
CONECT      C13    3 C12  C14  O04
CONECT      C14    3 C09  C13  O03
CONECT      O01    1 C10
CONECT      O02    1 C07
CONECT      O03    2 C14  H7
CONECT      O04    2 C13  H8
CONECT      S      4 N    O    C12  O05
CONECT      O05    1 S
CONECT      C15    3 N    C16  C20
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C    C17  C19
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C15  C19  H12
CONECT      F01    1 C
CONECT      F02    1 C
CONECT      F      1 C
CONECT      H1     1 N
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C06
CONECT      H6     1 C11
CONECT      H7     1 O03
CONECT      H8     1 O04
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C20
END   
HET    8KX             44
HETNAM     8KX 3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trif
HETNAM   2 8KX luoromethyl)phenyl]anthracene-2-sulfonamide
FORMUL      8KX    C21 H12 F3 N1 O6 S1

RESIDUE   8KY     51
CONECT      C13    4 C11  H1   H2   H3
CONECT      O1     2 C19  C28
CONECT      C2     3 C1   C3   H4
CONECT      C1     3 C2   C6   C11
CONECT      C12    4 C11  H5   H6   H7
CONECT      C5     3 C4   C6   C7
CONECT      C18    3 C17  C19  H8
CONECT      C4     3 C5   C3   H9
CONECT      O3     1 C24
CONECT      O4     1 C10
CONECT      C17    3 C18  C22  N4
CONECT      C3     3 C2   C4   H10
CONECT      C6     3 C1   C5   H11
CONECT      C7     3 C5   C8   C9
CONECT      C8     4 C7   H12  H13  H14
CONECT      C9     3 C7   H15  H16
CONECT      C10    3 O4   N3   N4
CONECT      C11    4 C13  C1   C12  N3
CONECT      C19    3 O1   C18  C20
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C17  C21  H18
CONECT      C24    3 O3   C28  O25
CONECT      C28    4 O1   C24  H19  H20
CONECT      N3     3 C10  C11  H21
CONECT      N4     3 C17  C10  H22
CONECT      O25    2 C24  H23
CONECT      CL     1 C20
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C2
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C18
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 N3
CONECT      H22    1 N4
CONECT      H23    1 O25
END   
HET    8KY             51
HETNAM     8KY {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}
HETNAM   2 8KY carbamoyl)amino]phenoxy}acetic acid
FORMUL      8KY    C21 H23 Cl1 N2 O4

RESIDUE   8KZ     32
CONECT      C4     4 O2   H1   H2   H3
CONECT      C5     3 C6   C3   H4
CONECT      C6     3 C5   C7   C15
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C9   C11  H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C6   C1   H9
CONECT      O1     2 C1   H10
CONECT      C1     3 C15  O1   C2
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C5   C2   O2
CONECT      O2     2 C4   C3
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  O3
CONECT      O3     2 C12  H13
CONECT      C14    3 C13  C9   H14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 O1
CONECT      H11    1 C2
CONECT      H12    1 C11
CONECT      H13    1 O3
CONECT      H14    1 C14
END   
HET    8KZ             32
HETSYN     8KZ Pinostilbene
HETNAM     8KZ 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol
FORMUL      8KZ    C15 H14 O3

RESIDUE   8L0     41
CONECT      CL1    1 CD1
CONECT      CD1    3 CL1  CG1  C14
CONECT      CG1    3 CD1  CB   H1
CONECT      CB     3 CG1  CA   CG2
CONECT      CA     4 CB   N    H2   H3
CONECT      N      3 CA   C5   H4
CONECT      C5     3 N    O    N2
CONECT      O      1 C5
CONECT      N2     3 C5   C6   H5
CONECT      C6     4 N2   C7   C11  H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   C10  H9
CONECT      C9     4 C8   H10  H11  H12
CONECT      C10    4 C8   H13  H14  H15
CONECT      C11    3 C6   O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  O3   H16
CONECT      O3     2 N3   H17
CONECT      CG2    3 CB   C13  H18
CONECT      C13    3 CG2  C14  H19
CONECT      C14    3 CD1  C13  H20
CONECT      H1     1 CG1
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N3
CONECT      H17    1 O3
CONECT      H18    1 CG2
CONECT      H19    1 C13
CONECT      H20    1 C14
END   
HET    8L0             41
HETNAM     8L0 (2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-
HETNAM   2 8L0 N-oxidanyl-pentanamide
FORMUL      8L0    C14 H20 Cl1 N3 O3

RESIDUE   8L1     53
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C8     4 C7   H3   H4   H5
CONECT      C7     3 C8   C5   N1
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H7
CONECT      C10    3 N3   N4   O2
CONECT      C11    4 C1   C12  C13  N3
CONECT      C12    4 C11  H8   H9   H10
CONECT      C13    4 C11  H11  H12  H13
CONECT      C17    3 C18  C22  N4
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C17  C21  H16
CONECT      C24    3 C19  N5   S
CONECT      C26    3 C27  S    H17
CONECT      C27    3 C26  C29  N5
CONECT      C29    4 C27  F1   F2   F3
CONECT      F1     1 C29
CONECT      F2     1 C29
CONECT      F3     1 C29
CONECT      N1     2 C7   O1
CONECT      N3     3 C10  C11  H18
CONECT      N4     3 C10  C17  H19
CONECT      N5     2 C24  C27
CONECT      O1     2 N1   H20
CONECT      O2     1 C10
CONECT      S      2 C24  C26
CONECT      CL     1 C20
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C18
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 N3
CONECT      H19    1 N4
CONECT      H20    1 O1
END   
HET    8L1             53
HETNAM     8L1 N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phe
HETNAM   2 8L1 nyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan
HETNAM   3 8L1 -2-yl)urea
FORMUL      8L1    C22 H20 Cl1 F3 N4 O2 S1

RESIDUE   8L2     59
CONECT      C3     4 P2   N4   H1   H2
CONECT      C8     4 C9   O7   H3   H4
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      C16    4 C21  N15  C17  H10
CONECT      C19    4 C18  H11  H12  H13
CONECT      C20    4 C18  H14  H15  H16
CONECT      C21    3 C16  N23  O22
CONECT      N23    3 C21  C24  H17
CONECT      C24    4 N23  C28  C25  H18
CONECT      N26    3 C25  H19  H20
CONECT      P2     4 C3   O1   N15  O27
CONECT      O1     2 P2   H22
CONECT      N4     3 C3   C5   H23
CONECT      C5     3 N4   O6   O7
CONECT      O6     1 C5
CONECT      O7     2 C8   C5
CONECT      N15    3 C16  P2   H24
CONECT      C17    4 C16  C18  H25  H26
CONECT      C18    4 C19  C20  C17  H27
CONECT      O22    1 C21
CONECT      O27    1 P2
CONECT      C28    3 C24  O29  O30
CONECT      O29    2 C28  H28
CONECT      O30    1 C28
CONECT      C25    4 C24  N26  H29  H30
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 N23
CONECT      H18    1 C24
CONECT      H19    1 N26
CONECT      H20    1 N26
xxCONECT      H22    1 O1
CONECT      H23    1 N4
CONECT      H24    1 N15
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 O29
CONECT      H29    1 C25
CONECT      H30    1 C25
END   
HET    8L2             59
HETNAM     8L2 (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phen
HETNAM   2 8L2 ylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl
HETNAM   3 8L2 ]amino]propanoic acid
FORMUL      8L2    C18 H29 N4 O7 P1

RESIDUE   8L3     43
CONECT      CAA    4 CAW  NAB  H1   H2
CONECT      CAC    4 CAD  NAB  H3   H4
CONECT      CAD    4 CAC  CAE  H5   H6
CONECT      CAE    4 CAD  CAF  CAN  CAW
CONECT      CAF    4 CAE  OAG  H7   H8
CONECT      CAH    3 CAI  CAM  OAG
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAJ    3 CAI  CAK  H10
CONECT      CAK    3 CAJ  NAL  H11
CONECT      CAM    3 CAH  NAL  H12
CONECT      CAN    4 CAE  CAO  H13  H14
CONECT      CAO    3 CAN  CAP  CAV
CONECT      CAP    3 CAO  CAQ  H15
CONECT      CAQ    3 CAP  CAR  H16
CONECT      CAR    3 CAQ  CAT  CLS
CONECT      CAT    3 CAR  CAV  CLU
CONECT      CAV    3 CAO  CAT  H17
CONECT      CAW    4 CAA  CAE  H18  H19
CONECT      NAB    3 CAA  CAC  H20
CONECT      NAL    2 CAK  CAM
CONECT      OAG    2 CAF  CAH
CONECT      CLS    1 CAR
CONECT      CLU    1 CAT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAP
CONECT      H16    1 CAQ
CONECT      H17    1 CAV
CONECT      H18    1 CAW
CONECT      H19    1 CAW
CONECT      H20    1 NAB
END   
HET    8L3             43
HETNAM     8L3 3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methox
HETNAM   2 8L3 y]pyridine
FORMUL      8L3    C18 H20 Cl2 N2 O1

RESIDUE   8L4     43
CONECT      C7     3 C5   N1   N2
CONECT      C13    4 C11  H1   H2   H3
CONECT      C17    3 C18  C22  N4
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C17  C21  H7
CONECT      C1     3 C11  C2   C6
CONECT      C10    3 N3   N4   O2
CONECT      C11    4 C13  C1   C12  N3
CONECT      C12    4 C11  H8   H9   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H14
CONECT      N1     3 C7   O1   H15
CONECT      N2     2 C7   H16
CONECT      N3     3 C10  C11  H17
CONECT      N4     3 C17  C10  H18
CONECT      O1     2 N1   H19
CONECT      O2     1 C10
CONECT      CL     1 C20
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 N1
CONECT      H16    1 N2
CONECT      H17    1 N3
CONECT      H18    1 N4
CONECT      H19    1 O1
END   
HET    8L4             43
HETNAM     8L4 3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-h
HETNAM   2 8L4 ydroxybenzene-1-carboximidamide
FORMUL      8L4    C17 H19 Cl1 N4 O2

RESIDUE   8L5     53
CONECT      C10    4 C11  O04  H22  H21
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      C14    3 C13  C15  H25
CONECT      C15    3 C14  C16  H26
CONECT      C16    3 C11  C15  H27
CONECT      O01    1 P01
CONECT      P01    4 O01  N01  O03  C08
CONECT      N01    3 P01  C01  H01
CONECT      C01    4 N01  C02  C06  H02
CONECT      C02    4 C01  C03  H03  H04
CONECT      C03    4 C02  C04  C05  H05
CONECT      C04    4 C03  H06  H08  H07
CONECT      C05    4 C03  H09  H11  H10
CONECT      C06    3 C01  O02  N02
CONECT      O02    1 C06
CONECT      O03    2 P01  H2
CONECT      C08    4 P01  N04  H18  H19
CONECT      N04    3 C08  C09  H20
CONECT      C09    3 N04  O04  O05
CONECT      O04    2 C10  C09
CONECT      O05    1 C09
CONECT      N02    3 C06  C07  H12
CONECT      C07    4 N02  N03  H13  H14
CONECT      N03    3 C07  H16  H3
CONECT      H22    1 C10
CONECT      H21    1 C10
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H02    1 C01
CONECT      H03    1 C02
CONECT      H04    1 C02
CONECT      H05    1 C03
CONECT      H06    1 C04
CONECT      H08    1 C04
CONECT      H07    1 C04
CONECT      H09    1 C05
CONECT      H11    1 C05
CONECT      H10    1 C05
xxCONECT      H2     1 O03
CONECT      H20    1 N04
CONECT      H12    1 N02
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H16    1 N03
CONECT      H3     1 N03
CONECT      H01    1 N01
CONECT      H18    1 C08
CONECT      H19    1 C08
END   
HET    8L5             53
HETNAM     8L5 ~{N}-[(2~{S})-1-(aminomethylamino)-4-methyl-1-oxidanyli
HETNAM   2 8L5 dene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)pho
HETNAM   3 8L5 sphonamidic acid;hydrogen
FORMUL      8L5    C16 H27 N4 O5 P1

RESIDUE   8L6     81
CONECT      C      4 C1   H1   H3   H2
CONECT      O      2 C2   C3
CONECT      C1     4 C    C2   C9   O2
CONECT      C10    4 C11  C9   H5   H4
CONECT      C11    4 C10  C12  H7   H6
CONECT      C12    4 C11  C13  C22  O4
CONECT      C13    4 C12  C14  C19  H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  O7   H11
CONECT      C16    4 C15  C17  C26  O7
CONECT      C17    4 C16  C18  C19  C29
CONECT      C18    4 C17  H12  H13  H14
CONECT      C19    4 C13  C17  C20  H15
CONECT      C2     4 O    C1   C8   H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C12  C21  C23  C9
CONECT      C23    4 C22  O5   H22  H21
CONECT      C24    3 C25  O5   O6
CONECT      C25    4 C24  H23  H25  H24
CONECT      C26    4 C16  C27  H27  H26
CONECT      C27    4 C26  C28  H28  H29
CONECT      C28    4 C27  C29  H30  H31
CONECT      C29    3 C17  C28  O8
CONECT      C3     3 O    C4   O1
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H33  H34  H35
CONECT      C6     3 C4   C7   C8
CONECT      C7     4 C6   H37  H38  H39
CONECT      C8     4 C2   C6   H40  H41
CONECT      C9     4 C1   C10  C22  O3
CONECT      O1     1 C3
CONECT      O2     2 C1   H42
CONECT      O3     2 C9   H43
CONECT      O4     2 C12  H44
CONECT      O5     2 C23  C24
CONECT      O6     1 C24
CONECT      O7     2 C15  C16
CONECT      O8     1 C29
CONECT      H1     1 C
CONECT      H3     1 C
CONECT      H2     1 C
CONECT      H5     1 C10
CONECT      H4     1 C10
CONECT      H7     1 C11
CONECT      H6     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C2
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H22    1 C23
CONECT      H21    1 C23
CONECT      H23    1 C25
CONECT      H25    1 C25
CONECT      H24    1 C25
CONECT      H27    1 C26
CONECT      H26    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H33    1 C5
CONECT      H34    1 C5
CONECT      H35    1 C5
CONECT      H37    1 C7
CONECT      H38    1 C7
CONECT      H39    1 C7
CONECT      H40    1 C8
CONECT      H41    1 C8
CONECT      H42    1 O2
CONECT      H43    1 O3
CONECT      H44    1 O4
END   
HET    8L6             81
HETNAM     8L6 Physachenolide C
FORMUL      8L6    C30 H42 O9

RESIDUE   8L7     63
CONECT      C1     3 C11  C2   C6
CONECT      C10    3 N3   N4   O2
CONECT      C11    4 C1   C12  C13  N3
CONECT      C12    4 C11  H1   H2   H3
CONECT      C13    4 C11  H4   H5   H6
CONECT      C17    3 C18  C22  N4
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C2     3 C1   C3   H9
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  N34
CONECT      C22    3 C17  C21  H10
CONECT      C24    4 C25  N34  O3   H11
CONECT      C25    4 C24  C26  O4   H12
CONECT      C26    4 C25  C27  O5   H13
CONECT      C27    4 C26  C29  O3   H14
CONECT      C29    4 C27  O6   H15  H16
CONECT      C3     3 C2   C4   H17
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H19
CONECT      C7     3 C5   C8   C9
CONECT      C8     4 C7   H20  H21  H22
CONECT      C9     3 C7   H23  H24
CONECT      N3     3 C10  C11  H25
CONECT      N34    3 C21  C24  H26
CONECT      N4     3 C10  C17  H27
CONECT      O2     1 C10
CONECT      O3     2 C24  C27
CONECT      O4     2 C25  H28
CONECT      O5     2 C26  H29
CONECT      O6     2 C29  H30
CONECT      CL     1 C20
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C3
CONECT      H18    1 C4
CONECT      H19    1 C6
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 N3
CONECT      H26    1 N34
CONECT      H27    1 N4
CONECT      H28    1 O4
CONECT      H29    1 O5
CONECT      H30    1 O6
END   
HET    8L7             63
HETNAM     8L7 N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-y
HETNAM   2 8L7 l}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine
FORMUL      8L7    C24 H30 Cl1 N3 O5

RESIDUE   8L8     50
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    8L8             50
HETNAM     8L8 (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(Z)-3-(4-phenylph
HETNAM   2 8L8 enyl)prop-2-enyl]oxane-3,4,5-triol
FORMUL      8L8    C21 H24 O5

RESIDUE   8L9     48
CONECT      C17    3 C18  C24  N13
CONECT      C18    3 C17  C20  H1
CONECT      C20    3 C18  C22  H2
CONECT      C22    3 C20  C23  S30
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C17  C23  H3
CONECT      C26    3 C23  O27  O29
CONECT      C01    3 C03  C09  H4
CONECT      C03    3 C01  C04  CL2
CONECT      C04    3 C03  C06  H5
CONECT      C06    3 C04  C07  S12
CONECT      C07    3 C06  C09  H6
CONECT      C09    3 C01  C07  CL1
CONECT      CL1    1 C09
CONECT      CL2    1 C03
CONECT      S12    4 C06  N13  O15  O16
CONECT      N13    3 C17  S12  H7
CONECT      O15    1 S12
CONECT      O16    1 S12
CONECT      O27    2 C26  H8
CONECT      O29    1 C26
CONECT      S30    4 C22  O31  O32  N33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      N33    3 S30  C35  H9
CONECT      C35    3 N33  C36  C42
CONECT      C36    3 C35  C38  H10
CONECT      C38    3 C36  C39  BR1
CONECT      C39    3 C38  C40  F1
CONECT      C40    3 C39  C42  H11
CONECT      C42    3 C35  C40  C43
CONECT      C43    4 C42  H12  H13  H14
CONECT      F1     1 C39
CONECT      BR1    1 C38
CONECT      H1     1 C18
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C07
CONECT      H7     1 N13
CONECT      H8     1 O27
CONECT      H9     1 N33
CONECT      H10    1 C36
CONECT      H11    1 C40
CONECT      H12    1 C43
CONECT      H13    1 C43
CONECT      H14    1 C43
END   
HET    8L9             48
HETNAM     8L9 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-broma
HETNAM   2 8L9 nyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
FORMUL      8L9    C20 H14 Br1 Cl2 F1 N2 O6 S2

RESIDUE   8LA     62
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C10    3 N3   N4   O2
CONECT      C11    4 C1   C12  C13  N3
CONECT      C12    4 C11  H5   H6   H7
CONECT      C13    4 C11  H8   H9   H10
CONECT      C17    3 C18  C22  N4
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  O1
CONECT      C22    3 C17  C21  H13
CONECT      C24    4 C25  O1   O3   H14
CONECT      C25    4 C24  C26  O4   H15
CONECT      C26    4 C25  C27  O5   H16
CONECT      C27    4 C26  C29  O3   H17
CONECT      C29    4 C27  O6   H18  H19
CONECT      C7     3 C5   C8   C9
CONECT      C8     4 C7   H20  H21  H22
CONECT      C9     3 C7   H23  H24
CONECT      N3     3 C10  C11  H25
CONECT      N4     3 C10  C17  H26
CONECT      O1     2 C21  C24
CONECT      O2     1 C10
CONECT      O3     2 C24  C27
CONECT      O4     2 C25  H27
CONECT      O5     2 C26  H28
CONECT      O6     2 C29  H29
CONECT      CL     1 C20
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 N3
CONECT      H26    1 N4
CONECT      H27    1 O4
CONECT      H28    1 O5
CONECT      H29    1 O6
END   
HET    8LA             62
HETNAM     8LA N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[
HETNAM   2 8LA 3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
FORMUL      8LA    C24 H29 Cl1 N2 O6

RESIDUE   8LB     68
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  H3   H4   N1
CONECT      C12    3 C07  O02  O03
CONECT      C13    4 P01  N04  H6   H7
CONECT      C14    3 N04  O06  O07
CONECT      C15    4 C16  O06  H8   H9
CONECT      C16    3 C15  C21  C17
CONECT      C19    3 C20  C18  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      O01    1 P01
CONECT      P01    4 C13  O01  N01  O05
CONECT      N01    3 P01  C01  H13
CONECT      C01    4 N01  C02  C06  H14
CONECT      C02    4 C01  C03  H15  H16
CONECT      C03    4 C02  C04  C05  H17
CONECT      C04    4 C03  H18  H19  H20
CONECT      C05    4 C03  H21  H22  H23
CONECT      C06    3 C01  N02  O04
CONECT      N02    3 C06  C07  H24
CONECT      C07    4 C12  N02  C08  H25
CONECT      O02    1 C12
CONECT      O03    2 C12  H26
CONECT      O04    1 C06
CONECT      O05    2 P01  H27
CONECT      N04    3 C13  C14  H28
CONECT      O06    2 C14  C15
CONECT      C17    3 C16  C18  H29
CONECT      C18    3 C19  C17  H30
CONECT      O07    1 C14
CONECT      C08    4 C07  C09  H31  H32
CONECT      C09    4 C10  C08  H33  H34
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 N01
CONECT      H14    1 C01
CONECT      H15    1 C02
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C05
CONECT      H22    1 C05
CONECT      H23    1 C05
CONECT      H24    1 N02
CONECT      H25    1 C07
CONECT      H26    1 O03
xxCONECT      H27    1 O05
CONECT      H28    1 N04
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C08
CONECT      H32    1 C08
CONECT      H33    1 C09
CONECT      H34    1 C09
CONECT      N1     3 C11  H5   H35
CONECT      H5     1 N1
CONECT      H35    1 N1
END   
HET    8LB             68
HETNAM     8LB (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phen
HETNAM   2 8LB ylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl
HETNAM   3 8LB ]amino]hexanoic acid
FORMUL      8LB    C21 H35 N4 O7 P1

RESIDUE   8LC     58
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O29
CONECT      C8     3 C3   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    3 N19  C21  O27
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  O30
CONECT      C23    3 C22  C24  O31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O27    1 C20
CONECT      O29    2 C7   H29
CONECT      O30    2 C22  H30
CONECT      O31    2 C23  H31
CONECT      O1     2 C2   H1
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT      H26    1 C26
CONECT      H29    1 O29
CONECT      H30    1 O30
CONECT      H24    1 C24
CONECT      H31    1 O31
CONECT      H25    1 C25
END   
HET    8LC             58
HETNAM     8LC N,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)
FORMUL      8LC    C22 H28 N2 O6

RESIDUE   8LD      9
CONECT      OAA    2 CAC  H1
CONECT      CAC    2 OAA  CAE
CONECT      CAE    2 CAC  OAG
CONECT      OAG    2 CAE  CAF
CONECT      CAF    2 OAG  CAD
CONECT      CAD    2 CAF  OAB
CONECT      OAB    2 CAD  H2
CONECT      H1     1 OAA
CONECT      H2     1 OAB
END   
HET    8LD              9
HETNAM     8LD 2,2'-oxydi(ethyn-1-ol)
FORMUL      8LD    C4 H2 O3

RESIDUE   8LE     49
CONECT      C2     3 N3   N1   H1
CONECT      CAA    4 CAZ  H2   H3   H4
CONECT      CAZ    4 CAA  CAB  OAF  CAS
CONECT      CAB    4 CAZ  H5   H6   H7
CONECT      OAF    2 CAZ  H8
CONECT      CAS    3 CAZ  OAD  OAQ
CONECT      OAD    1 CAS
CONECT      OAQ    2 CAS  PBC
CONECT      PBC    4 OAQ  OAI  OAE  O5'
CONECT      OAI    2 PBC  H9
CONECT      OAE    1 PBC
CONECT      O5'    2 PBC  C5'
CONECT      C5'    4 O5'  C4'  H10  H11
CONECT      C4'    4 C5'  O4'  C3'  H12
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      C2'    4 C3'  O2'  C1'  H15
CONECT      O2'    2 C2'  H16
CONECT      C1'    4 O4'  C2'  N9   H17
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H18
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H19  H20
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 OAF
xxCONECT      H9     1 OAI
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 C4'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C1'
CONECT      H18    1 C8
CONECT      H19    1 N6
CONECT      H20    1 N6
END   
HET    8LE             49
HETNAM     8LE [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 8LE is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-
HETNAM   3 8LE methyl-2-oxidanyl-propanoate
FORMUL      8LE    C14 H20 N5 O9 P1

RESIDUE   8LF     44
CONECT      CAQ    3 CAR  CAP  H1
CONECT      CAR    3 CAQ  CAS  H2
CONECT      CAS    3 CAR  CAT  CAU
CONECT      CAT    4 CAS  H3   H4   H5
CONECT      CAU    3 CAS  CAV  H6
CONECT      CAV    3 CAU  CAP  H7
CONECT      CAP    3 CAQ  CAV  SAM
CONECT      SAM    4 CAP  OAN  OAO  NAL
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      NAL    3 SAM  CAK  H8
CONECT      CAK    3 NAL  CAW  CAI
CONECT      CAW    3 CAK  CAX  H9
CONECT      CAX    3 CAW  CAY  CAF
CONECT      CAY    3 CAX  OAZ  CBA
CONECT      OAZ    1 CAY
CONECT      CBA    3 CAY  CBB  CAC
CONECT      CBB    3 CBA  CBC  H10
CONECT      CBC    3 CBB  CAA  H11
CONECT      CAA    3 CBC  CAB  H12
CONECT      CAB    3 CAA  CAC  H13
CONECT      CAC    3 CBA  CAB  CAD
CONECT      CAD    3 CAC  OAE  CAF
CONECT      OAE    1 CAD
CONECT      CAF    3 CAX  CAD  CAG
CONECT      CAG    3 CAF  OAH  CAI
CONECT      OAH    2 CAG  H14
CONECT      CAI    3 CAK  CAG  OAJ
CONECT      OAJ    2 CAI  H15
CONECT      H1     1 CAQ
CONECT      H2     1 CAR
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAU
CONECT      H7     1 CAV
CONECT      H8     1 NAL
CONECT      H9     1 CAW
CONECT      H10    1 CBB
CONECT      H11    1 CBC
CONECT      H12    1 CAA
CONECT      H13    1 CAB
CONECT      H14    1 OAH
CONECT      H15    1 OAJ
END   
HET    8LF             44
HETNAM     8LF ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthrace
HETNAM   2 8LF n-2-yl]-4-methyl-benzenesulfonamide
FORMUL      8LF    C21 H15 N1 O6 S1

RESIDUE   8LG     13
CONECT      C7     3 C8   C3   H1
CONECT      C8     3 C7   N5   H3
CONECT      C3     3 C7   C1   H4
CONECT      C1     3 C3   C2   O4
CONECT      C2     3 C1   N5   O6
CONECT      N5     2 C8   C2
CONECT      O4     2 C1   H5
CONECT      O6     2 C2   H2
CONECT      H1     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 O4
CONECT      H2     1 O6
END   
HET    8LG             13
HETNAM     8LG pyridine-2,3-diol
FORMUL      8LG    C5 H5 N1 O2

RESIDUE   8LH     49
CONECT      C1     3 C2   N2   N3
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   N1   N5
CONECT      C4     3 N3   N4   H1
CONECT      N1     2 C3   C14
CONECT      N2     2 C1   C14
CONECT      O1     2 C5   H2
CONECT      C5     4 O1   C6   H3   H4
CONECT      C6     4 C5   C7   C8   H5
CONECT      C7     4 C6   H6   H7   H8
CONECT      C8     3 C6   O2   O3
CONECT      O2     1 C8
CONECT      O3     2 C8   P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     2 P1   H9
CONECT      O5     1 P1
CONECT      O6     2 P1   C9
CONECT      C9     4 O6   C10  H10  H11
CONECT      C10    4 C9   O7   C11  H12
CONECT      O7     2 C10  C13
CONECT      C11    4 C10  O8   C12  H13
CONECT      O8     2 C11  H14
CONECT      C12    4 C11  O9   C13  H15
CONECT      O9     2 C12  H16
CONECT      C13    4 O7   C12  N3   H17
CONECT      N3     3 C1   C4   C13
CONECT      N4     2 C2   C4
CONECT      C14    3 N1   N2   H18
CONECT      N5     3 C3   H19  H20
CONECT      H1     1 C4
CONECT      H2     1 O1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
xxCONECT      H9     1 O4
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 O8
CONECT      H15    1 C12
CONECT      H16    1 O9
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 N5
CONECT      H20    1 N5
END   
HET    8LH             49
HETNAM     8LH [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 8LH is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2
HETNAM   3 8LH ~{R})-2-methyl-3-oxidanyl-propanoate
FORMUL      8LH    C14 H20 N5 O9 P1

RESIDUE   8LI     26
CONECT      S8     2 C59  HS8
CONECT      N13    2 C56  C58
CONECT      O14    2 C56  C57
CONECT      O17    1 C55
CONECT      O18    1 C57
CONECT      C52    4 C53  H52 H52A H52B
CONECT      C53    4 C52  C54  C60  H53
CONECT      C54    4 C53  H54 H54A H54B
CONECT      C55    3 O17  C56  C60
CONECT      C56    3 N13  O14  C55
CONECT      C57    3 O14  O18  C58
CONECT      C58    3 N13  C57  C59
CONECT      C59    3 S8   C58  OXT
CONECT      C60    4 C53  C55  H60 H60A
CONECT      OXT    2 C59  HXT
CONECT      HS8    1 S8
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      HXT    1 OXT
END   
HET    8LI             26
HETNAM     8LI (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutano
HETNAM   2 8LI yl)-1,3-oxazol-5(4H)-one
FORMUL      8LI    C9 H11 N1 O4 S1

RESIDUE   8LJ     15
CONECT      C      3 O    CA   O1
CONECT      N      3 CA   CD   H6
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H5
CONECT      CB     4 CA   CG   H2   H7
CONECT      CG     3 CB   CD   H3
CONECT      CD     3 N    CG   H4
CONECT      O1     2 C    H1
CONECT      H5     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CG
CONECT      H4     1 CD
CONECT      H1     1 O1
CONECT      H6     1 N
CONECT      H7     1 CB
END   
HET    8LJ             15
HETNAM     8LJ (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
FORMUL      8LJ    C5 H7 N1 O2

RESIDUE   8LK     34
CONECT      O5'    2 C5'  H1
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H10
CONECT      C14    3 C5   C15  H13
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15  H14  H15  H16
CONECT      N17    3 C4   C15  H17
CONECT      H1     1 O5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT      H10    1 C6
END   
HET    8LK             34
HETSYN     8LK 3-[(2R,4S,5R)-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6
HETSYN   2 8LK -methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one; 6-Methyl-3-(b
HETSYN   3 8LK eta-D-2-deoxyribofuranosyl)pyrrolo[2,3-d]pyrimidin-2-on
HETSYN   4 8LK e; N-Pyrrolo-2'-deoxycytidine
HETNAM     8LK Pyrrolo-dC
FORMUL      8LK    C12 H15 N3 O4

RESIDUE   8LL     63
CONECT      C10    3 C06  C09  H1
CONECT      C13    4 N11  H2   H3   H4
CONECT      C21    4 O20  H5   H6   C22
CONECT      C24    4 C23  C25  H8   H9
CONECT      C26    4 C25  H10  H11  C27
CONECT      C01    3 C02  C06  N11
CONECT      C02    3 C01  C03  H13
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C03  C05  H15
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C10  C01  C05
CONECT      C07    3 C05  C08  S14
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C10  C08  H17
CONECT      N11    3 C13  C01  C12
CONECT      C12    4 N11  H18  H19  H20
CONECT      S14    4 C07  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C18  H7
CONECT      C18    4 N17  C19  H21  H22
CONECT      C19    4 C18  O20  H23  H24
CONECT      O20    2 C21  C19
CONECT      C23    4 C24  H25  H26  O1
CONECT      C25    4 C24  C26  H27  H28
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      C22    4 C21  O1   H12  H29
CONECT      O1     2 C23  C22
CONECT      C27    4 C26  C28  H30  H31
CONECT      C28    4 C27  H32  H33  H34
CONECT      H7     1 N17
CONECT      H12    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C28
END   
HET    8LL             63
HETNAM     8LL 5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphtha
HETNAM   2 8LL lene-1-sulfonamide
FORMUL      8LL    C22 H34 N2 O4 S1

RESIDUE   8LM     59
CONECT      C10    3 N5   C11  O10
CONECT      C13    4 C11  H1   H2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C3     3 C4   N18  C2
CONECT      C20    3 C21  C19  N27
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C24    3 C23  C25  H10
CONECT      C26    3 C21  C25  H23
CONECT      O9     2 C9   HO9
CONECT      C9     4 O9   C8   H91  H92
CONECT      C8     4 C9   O8   C7   H8
CONECT      O8     2 C8   HO8
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   HO7
CONECT      C6     4 C7   C5   O6   H6
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C10  C5   HN5
CONECT      C11    4 C10  C13  C12  H11
CONECT      C12    4 C11  H20  H21  H22
CONECT      O10    1 C10
CONECT      O4     2 C4   HO4
CONECT      N18    3 C3   C19  N28
CONECT      C19    3 C20  N18  H24
CONECT      C23    3 C22  C24  H25
CONECT      C25    3 C24  C26  H26
CONECT      N27    2 C20  N28
CONECT      N28    2 N18  N27
CONECT      C2     3 C3   C1   O6
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      O6     2 C6   C2
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C4
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H23    1 C26
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      HO4    1 O4
CONECT      H24    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT     HO1B    1 O1B
END   
HET    8LM             59
HETNAM     8LM 2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-
HETNAM   2 8LM (4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-no
HETNAM   3 8LM n-2-enoni  c acid
FORMUL      8LM    C21 H26 N4 O8

RESIDUE   8LN     50
CONECT      C1     4 C4  H11C H12C H13C
CONECT      C2     3 C3   N2   H2
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C1   C3   N1
CONECT      N1     2 C4   N2
CONECT      N2     3 C2   N1   C5
CONECT      C5     4 N2   C6   C9   H5
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   N3  H71C H72C
CONECT      N3     3 C7   C8   H3
CONECT      C8     4 N3   C9  H81C H82C
CONECT      C9     4 C5   C8  H91C H92C
CONECT      N4     3 C3   C10  H4
CONECT      C10    3 N4   N5   N6
CONECT      N5     2 C10  C11
CONECT      C11    3 N5   C12  H11
CONECT      C12    3 C11  C13  CL
CONECT      C13    3 C12  N6   C14
CONECT      N6     2 C10  C13
CONECT      C14    3 C13  C15  N8
CONECT      C15    3 C14  N7   H15
CONECT      N7     2 C15  C16
CONECT      C16    3 N7   N8   C20
CONECT      N8     3 C14  C16  C17
CONECT      C17    3 N8   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C16  C19  H20
CONECT      CL     1 C12
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H3     1 N3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    8LN             50
HETNAM     8LN 5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-
HETNAM   2 8LN piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
FORMUL      8LN    C20 H21 Cl1 N8

RESIDUE   8LO     50
CONECT      C1     4 CG2  H1   H2   H3
CONECT      CG2    4 C1   CB   H4   H5
CONECT      CB     3 CG2  CG1  CA
CONECT      CG1    3 CB   CD1  H6
CONECT      CD1    3 CG1  C6   H7
CONECT      C6     3 CD1  C    H8
CONECT      C      3 C6   C8   CA
CONECT      C8     4 C    C9   H9   H10
CONECT      C9     4 C8   H11  H12  H13
CONECT      CA     3 CB   C    N
CONECT      N      3 CA   C11  H14
CONECT      C11    3 N    O1   N2
CONECT      O1     1 C11
CONECT      N2     3 C11  C12  H15
CONECT      C12    4 N2   C13  C17  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C13  C15  C16  H19
CONECT      C15    4 C14  H20  H21  H22
CONECT      C16    4 C14  H23  H24  H25
CONECT      C17    3 C12  O2   N3
CONECT      O2     1 C17
CONECT      N3     3 C17  O3   H26
CONECT      O3     2 N3   H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 CG2
CONECT      H5     1 CG2
CONECT      H6     1 CG1
CONECT      H7     1 CD1
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 N
CONECT      H15    1 N2
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 N3
CONECT      H27    1 O3
END   
HET    8LO             50
HETNAM     8LO (2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-o
HETNAM   2 8LO xidanyl-pentanamide
FORMUL      8LO    C17 H27 N3 O3

RESIDUE   8LP     56
CONECT      N1     3 C22  C24  H1
CONECT      N3     3 C20  C26  C23
CONECT      C4     3 C1   C9   H2
CONECT      C5     3 C10  C2   H3
CONECT      C6     3 C2   C11  H4
CONECT      C7     3 C13  C12  H5
CONECT      C8     3 C15  C3   H6
CONECT      C10    3 C5   C16  H7
CONECT      C13    3 C7   C18  H8
CONECT      C15    3 C8   C26  C9
CONECT      C17    3 C12  C14  N2
CONECT      C20    3 N3   C21  H9
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 N1   C21  C19
CONECT      C24    3 N1   N2   O2
CONECT      C26    4 N3   C15  H10  H11
CONECT      C1     3 C4   C3   H12
CONECT      C2     3 C5   C6   H13
CONECT      C3     3 C8   C1   H14
CONECT      C9     3 C4   C15  H15
CONECT      C11    3 C6   C16  H16
CONECT      C12    3 C7   C17  H17
CONECT      C14    3 C17  C18  H18
CONECT      C16    3 C10  C11  C27
CONECT      C18    3 C13  C14  O3
CONECT      C19    3 C22  C23  H19
CONECT      C23    3 N3   C19  O1
CONECT      C25    4 C21  N2   H20  H21
CONECT      C27    4 C16  O3   H22  H23
CONECT      N2     3 C17  C24  C25
CONECT      O1     1 C23
CONECT      O2     1 C24
CONECT      O3     2 C18  C27
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C20
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C27
END   
HET    8LP             56
HETNAM     8LP 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-
HETNAM   2 8LP d]pyrimidine-2,7(1H,3H)-dione
FORMUL      8LP    C27 H23 N3 O3

RESIDUE   8LQ     49
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H1
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H2   H3
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CAA    4 CAZ  H5   H6   H7
CONECT      CAZ    4 CAA  OAE  CAL  H8
CONECT      OAE    2 CAZ  H9
CONECT      CAL    4 CAZ  CAS  H10  H11
CONECT      CAS    3 CAL  OAC  OAQ
CONECT      OAC    1 CAS
CONECT      OAQ    2 CAS  PBC
CONECT      PBC    4 OAQ  OAH  OAD  O5'
CONECT      OAH    2 PBC  H12
CONECT      OAD    1 PBC
CONECT      O5'    2 PBC  C5'
CONECT      C5'    4 O5'  C4'  H13  H14
CONECT      C4'    4 C5'  O4'  C3'  H15
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H16
CONECT      O3'    2 C3'  H17
CONECT      C2'    4 C3'  O2'  C1'  H18
CONECT      O2'    2 C2'  H19
CONECT      C1'    4 N9   O4'  C2'  H20
CONECT      H1     1 C8
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C2
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAZ
CONECT      H9     1 OAE
CONECT      H10    1 CAL
CONECT      H11    1 CAL
xxCONECT      H12    1 OAH
CONECT      H13    1 C5'
CONECT      H14    1 C5'
CONECT      H15    1 C4'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      H18    1 C2'
CONECT      H19    1 O2'
CONECT      H20    1 C1'
END   
HET    8LQ             49
HETNAM     8LQ [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 8LQ is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3
HETNAM   3 8LQ ~{S})-3-oxidanylbutanoate
FORMUL      8LQ    C14 H20 N5 O9 P1

RESIDUE   8LR     31
CONECT      OAF    2 CAG  HAF
CONECT      CAG    4 OAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  O1  HAH1 HAH2
CONECT      O1     2 CAH  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HAF    1 OAF
END   
HET    8LR             31
HETSYN     8LR 2-hydroxyethyl alpha-D-mannoside; 2-hydroxyethyl D-mann
HETSYN   2 8LR oside; 2-hydroxyethyl mannoside
HETNAM     8LR 2-hydroxyethyl alpha-D-mannopyranoside
FORMUL      8LR    C8 H16 O7

RESIDUE   8LS     62
CONECT      C4     3 C5   C3   C9
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   O8   C31  H5
CONECT      C10    3 C9   C11  H6
CONECT      N12    3 C13  C11  C29
CONECT      C13    4 N12  C14  H7   H8
CONECT      C15    3 C14  N16  H9
CONECT      C17    4 N16  C18  H10  H11
CONECT      C20    3 C21  C19  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C24    3 C26  N16  O25
CONECT      C26    4 C24  C27  H15  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C4   C2   H20
CONECT      O8     2 C7   C9
CONECT      C9     3 C4   C10  O8
CONECT      C11    3 C10  N12  C2
CONECT      C14    3 C13  C15  C27
CONECT      N16    3 C15  C17  C24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H21
CONECT      C23    3 C22  C18  H22
CONECT      O25    1 C24
CONECT      C27    3 C26  C14  N28
CONECT      N28    2 C27  C29
CONECT      C29    3 N12  N28  O30
CONECT      O30    1 C29
CONECT      C31    3 C7   N32  C36
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  H23
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C34  C36  H25
CONECT      C36    3 C31  C35  F37
CONECT      F37    1 C36
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C3
CONECT      H21    1 C19
CONECT      H22    1 C23
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C35
END   
HET    8LS             62
HETNAM     8LS 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-
HETNAM   2 8LS dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]p
HETNAM   3 8LS yrimidine-2,7(3H,8H)-dione
FORMUL      8LS    C29 H25 F1 N4 O3

RESIDUE   8LT     73
CONECT      C10    4 C12  C09  O11  H1
CONECT      C12    4 C10  C13  C18  C20
CONECT      C13    4 C12  C14  H2   H3
CONECT      C14    4 C13  C15  H4   H5
CONECT      C15    4 C14  C16  C17  H6
CONECT      C01    4 O02  H7   H8   H9
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C36
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  C35
CONECT      C07    4 C06  N08  H12  H13
CONECT      N08    3 C07  C09  C18
CONECT      C09    4 C10  N08  H14  H15
CONECT      O11    2 C10  H16
CONECT      C16    4 C15  H17  H18  H19
CONECT      C17    4 C15  H20  H21  H22
CONECT      C18    3 C12  N08  O19
CONECT      O19    1 C18
CONECT      C20    3 C12  C21  C25
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  S31
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C20  C24  O26
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  C29  H26
CONECT      C28    4 C27  H27  H28  H29
CONECT      C29    4 C27  O30  H30  H31
CONECT      O30    2 C29  H32
CONECT      S31    4 C23  C32  O33  O34
CONECT      C32    4 S31  H33  H34  H35
CONECT      O33    1 S31
CONECT      O34    1 S31
CONECT      C35    3 C06  C36  H36
CONECT      C36    3 C03  C35  H37
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 O11
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 O30
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C35
CONECT      H37    1 C36
END   
HET    8LT             73
HETNAM     8LT (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbu
HETNAM   2 8LT tyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-
HETNAM   3 8LT yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one
FORMUL      8LT    C27 H37 N O7 S

RESIDUE   8LU     72
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C3   C5   N1
CONECT      N1     3 C6   C7   H4
CONECT      C7     3 N1   N2   C10
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   N3   H5
CONECT      N3     2 C8   C9
CONECT      C9     3 N3   C10  C28
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  N4   C20
CONECT      N4     3 C12  C13  H7
CONECT      C13    3 N4   C14  O2
CONECT      C14    4 C13  C15  N5   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  N5   H13  H14
CONECT      N5     3 C14  C17  C18
CONECT      C18    3 N5   C19  O1
CONECT      C19    4 C18  F2   H15  H16
CONECT      F2     1 C19
CONECT      O1     1 C18
CONECT      O2     1 C13
CONECT      C20    3 C12  O3   C28
CONECT      O3     2 C20  C21
CONECT      C21    4 O3   C22  H17  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C22  N6   H21  H22
CONECT      N6     3 C23  C24  C27
CONECT      C24    4 N6   C25  H24  H25
CONECT      C25    4 C24  O4   H26  H27
CONECT      O4     2 C25  C26
CONECT      C26    4 O4   C27  H28  H29
CONECT      C27    4 N6   C26  H30  H31
CONECT      C28    3 C9   C20  H32
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 N4
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C28
END   
HET    8LU             72
HETNAM     8LU (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-
HETNAM   2 8LU morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylet
HETNAM   3 8LU hanoyl)pyrrolidine-2-carboxamide
FORMUL      8LU    C28 H31 Cl1 F2 N6 O4

RESIDUE   8LV     56
CONECT      C4     3 C5   C2   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   C11  O32
CONECT      C13    3 C12  C14  O32
CONECT      C15    3 C24  C14  C16
CONECT      C21    4 C26  S20  N22  H4
CONECT      C24    3 C15  N23  N25
CONECT      C26    4 C21  C27  C31  H5
CONECT      C28    4 C27  C29  H6   H7
CONECT      O1     2 C2   H8
CONECT      C2     3 C4   O1   O3
CONECT      O3     1 C2
CONECT      C9     3 C4   C8   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    2 C16  C19
CONECT      C19    3 N18  S20  N23
CONECT      S20    2 C21  C19
CONECT      N22    3 C21  N23  H14
CONECT      N23    3 C24  C19  N22
CONECT      N25    3 C24  H15  H16
CONECT      C27    4 C26  C28  H17  H18
CONECT      C29    4 C28  C30  H19  H20
CONECT      C30    4 C29  C31  H21  H22
CONECT      C31    4 C26  C30  H23  H24
CONECT      O32    2 C10  C13
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 O1
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 N22
CONECT      H15    1 N25
CONECT      H16    1 N25
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
END   
HET    8LV             56
HETNAM     8LV 3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[
HETNAM   2 8LV 1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-y
HETNAM   3 8LV l)benzoic acid
FORMUL      8LV    C23 H24 N4 O4 S1

RESIDUE   8LW     45
CONECT      CAK    4 CAJ  H1   H2   H3
CONECT      CAJ    3 CAK  CAI  CAL
CONECT      CAI    3 CAJ  CAH  H4
CONECT      CAH    3 CAI  NAF  CAA
CONECT      NAF    3 CAH  CAG  CAD
CONECT      CAG    4 NAF  H5   H6   H7
CONECT      CAD    3 NAF  OAE  NAB
CONECT      OAE    1 CAD
CONECT      NAB    3 CAD  CAC  CAA
CONECT      CAC    4 NAB  H8   H9   H10
CONECT      CAA    3 CAH  NAB  CBB
CONECT      CBB    3 CAA  CAL  H11
CONECT      CAL    3 CAJ  CBB  NAM
CONECT      NAM    3 CAL  CAN  CAZ
CONECT      CAN    3 NAM  OAO  CAP
CONECT      OAO    1 CAN
CONECT      CAP    3 CAN  CAY  CAQ
CONECT      CAY    3 CAP  CAT  CAX
CONECT      CAQ    3 CAP  CAR  H12
CONECT      CAR    3 CAQ  CAS  H13
CONECT      CAS    3 CAR  CAT  H14
CONECT      CAT    3 CAY  CAS  CAU
CONECT      CAU    3 CAT  CAV  H15
CONECT      CAV    3 CAU  CAW  H16
CONECT      CAW    3 CAV  CAX  H17
CONECT      CAX    3 CAY  CAW  CAZ
CONECT      CAZ    3 NAM  CAX  OBA
CONECT      OBA    1 CAZ
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CBB
CONECT      H12    1 CAQ
CONECT      H13    1 CAR
CONECT      H14    1 CAS
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 CAW
END   
HET    8LW             45
HETNAM     8LW 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)be
HETNAM   2 8LW nzo[de]isoquinoline-1,3-dione
FORMUL      8LW    C22 H17 N3 O3

RESIDUE   8LX     58
CONECT      CAE    4 CAF  CAH  SBH  H1
CONECT      CAF    4 CAE  CAG  H2   H3
CONECT      CAG    3 CAF  CAI  CAJ
CONECT      CAH    3 CAE  NAB  OBD
CONECT      CAI    3 CAG  CAN  H4
CONECT      CAJ    3 CAG  CAO  H5
CONECT      CAK    4 CAM  NAA  H6   H7
CONECT      CAL    3 CAN  CAO  OBC
CONECT      CAM    4 CAK  OBC  H8   H9
CONECT      CAN    3 CAI  CAL  H10
CONECT      CAO    3 CAJ  CAL  H11
CONECT      CAP    3 NAB  OBE  SBH
CONECT      CAR    4 NAA  H12  H13  H14
CONECT      CAV    3 CAW  CAX  OBF
CONECT      CAW    3 CAV  CAZ  H15
CONECT      CAX    3 CAV  CBA  H16
CONECT      CAY    3 CAZ  CBA  OBG
CONECT      CAZ    3 CAW  CAY  H17
CONECT      NAA    3 CAK  CAR  C6
CONECT      NAB    3 CAH  CAP  H18
CONECT      CBA    3 CAX  CAY  H19
CONECT      CBB    4 OBG  H20  H21  H22
CONECT      OBC    2 CAL  CAM
CONECT      OBD    1 CAH
CONECT      OBE    1 CAP
CONECT      OBF    2 CAV  C4
CONECT      OBG    2 CAY  CBB
CONECT      SBH    2 CAE  CAP
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H23
CONECT      N3     2 C2   C4
CONECT      C4     3 OBF  N3   C5
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 NAA  N1   C5
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAO
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAZ
CONECT      H18    1 NAB
CONECT      H19    1 CBA
CONECT      H20    1 CBB
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 C2
CONECT      H24    1 C5
END   
HET    8LX             58
HETSYN     8LX Lobeglitazone
HETNAM     8LX (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-met
HETNAM   2 8LX hyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-di
HETNAM   3 8LX one
FORMUL      8LX    C24 H24 N4 O5 S1

RESIDUE   8LY     53
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C7   CL6
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C2   C9
CONECT      C10    3 C9   C11  H3
CONECT      N12    3 C13  C11  H4
CONECT      C13    3 N12  C28  C14
CONECT      C15    3 C14  N16  H5
CONECT      C17    3 C28  N16  C18
CONECT      C20    4 C21  N19  H6   H7
CONECT      C21    4 C20  C22  C26  H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C26    4 C21  C25  H11  H12
CONECT      C28    3 C13  C17  N27
CONECT      F1     1 C2
CONECT      C2     3 C8   F1   C3
CONECT      C3     3 C4   C2   H13
CONECT      CL6    1 C5
CONECT      C9     3 C8   C10  N31
CONECT      C11    3 C10  N12  C29
CONECT      C14    3 C13  C15  H14
CONECT      N16    2 C15  C17
CONECT      C18    3 C17  N19  H15
CONECT      N19    3 C20  C18  N27
CONECT      C23    4 C22  N24  H16  H17
CONECT      N24    3 C23  C25  H18
CONECT      C25    4 C26  N24  H20  H21
CONECT      N27    2 C28  N19
CONECT      C29    3 C11  C30  H22
CONECT      C30    3 C29  N31  H23
CONECT      N31    2 C9   C30
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 N12
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C3
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C29
CONECT      H23    1 C30
END   
HET    8LY             53
HETNAM     8LY N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperid
HETNAM   2 8LY in-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
FORMUL      8LY    C23 H22 Cl1 F1 N6

RESIDUE   8LZ     31
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      C8     4 C5   C11  N    H4
CONECT      C9     4 C10  N    H5   H6
CONECT      C10    4 C9   C11  H8   H7
CONECT      C11    4 C8   C10  H9   H10
CONECT      N      4 C8   C9   H11  H12
CONECT      C3     3 C4   O    C2
CONECT      O      2 C3   C
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   C    H13  H14
CONECT      C      4 O    C1   H16  H15
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H16    1 C
CONECT      H15    1 C
END   
HET    8LZ             31
HETNAM     8LZ (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-
HETNAM   2 8LZ 1-ium
FORMUL      8LZ    C12 H16 N1 O2 1+

RESIDUE   8M0     36
CONECT      O1     1 MO1
CONECT      O2     1 MO1
CONECT      O3     2 MO1  MO3
CONECT      O4     3 MO1  MO3  MO4
CONECT      O5     4 MO1  MO2  MO4  MO8
CONECT      O6     1 MO2
CONECT      O7     2 MO2  MO4
CONECT      O8     1 MO2
CONECT      O9     1 MO3
CONECT      O10    1 MO3
CONECT      O11    4 MO4  MO6  MO7  MO8
CONECT      O12    1 MO4
CONECT      O13    1 MO5
CONECT      O14    2 MO5  MO7
CONECT      O15    1 MO5
CONECT      O16    3 MO5  MO7  MO8
CONECT      O17    2 MO6  MO7
CONECT      O18    1 MO6
CONECT      O19    1 MO6
CONECT      O20    2 MO6  MO8
CONECT      O21    1 MO7
CONECT      O22    1 MO8
CONECT      O23    1 MO7
CONECT      O24    2 MO1  MO2
CONECT      O25    3 MO2  MO5  MO8
CONECT      O26    3 MO3  MO4  MO6
CONECT      O27    1 MO3
CONECT      O28    1 MO5
END   
HET    8M0             36
HETSYN     8M0 Octamolybdate [Mo(VI)8O28]8-
HETNAM     8M0 bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadec
HETNAM   2 8M0 aoxo-octamolybdenum (VI)
FORMUL      8M0    Mo8 O28 8-

RESIDUE   8M1     61
CONECT      C5     4 C7   N4   C12  H1
CONECT      C7     4 C5   C8   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  N23
CONECT      C24    3 N4   C25  C29
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C27  C29  H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C5   C24  C2
CONECT      C9     4 C8   C11  N13  H13
CONECT      C11    4 C9   C12  H14  H15
CONECT      C12    4 C5   C11  H16  H17
CONECT      N13    3 C9   C14  H18
CONECT      C14    3 N13  N15  N23
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C18  H21
CONECT      N23    2 C22  C14
CONECT      C25    3 C24  C26  H22
CONECT      C27    3 C26  C28  C30
CONECT      C29    3 C24  C28  H23
CONECT      C30    3 C27  C31  C35
CONECT      C31    3 C30  N32  H24
CONECT      N32    2 C31  N33
CONECT      N33    3 N32  C34  C35
CONECT      C34    4 N33  H25  H26  H27
CONECT      C35    3 C30  N33  H28
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 N13
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C25
CONECT      H23    1 C29
CONECT      H24    1 C31
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
END   
HET    8M1             61
HETNAM     8M1 N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(qui
HETNAM   2 8M1 nazolin-2-yl)amino]cyclohexyl}acetamide
FORMUL      8M1    C26 H28 N6 O1

RESIDUE   8M2     15
CONECT      C4     3 S1   C1   HC4
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C3   HC5
CONECT      C3     3 C5   C1   HC3
CONECT      C1     3 C4   C3   C2
CONECT      C2     3 C1   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   HN1  H1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC3    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 N1
END   
HET    8M2             15
HETNAM     8M2 [azanyl(thiophen-3-yl)methylidene]azanium
FORMUL      8M2    C5 H7 N2 S1 1+

RESIDUE   8M4     63
CONECT      C11    3 C19  N10  C12
CONECT      C13    4 C14  C12  C18  H1
CONECT      C14    4 C13  C15 H141  H2
CONECT      C17    4 C16  C18  H3  H171
CONECT      C19    3 C11  C20 H191
CONECT      C21    3 C09  C20 H211
CONECT      O01    2 C02  H4
CONECT      C02    3 O01  C03  O34
CONECT      C03    3 C02  C04  C33
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  N07  C23
CONECT      N07    3 C06  C08 H071
CONECT      C08    3 N07  C09  O22
CONECT      C09    3 C21  C08  N10
CONECT      N10    2 C11  C09
CONECT      C12    4 C11  C13 H121 H122
CONECT      C15    4 C14  C16  H5  H151
CONECT      C16    4 C17  C15  H6  H161
CONECT      C18    4 C13  C17 H181  H7
CONECT      C20    3 C19  C21 H201
CONECT      O22    1 C08
CONECT      C23    3 C06  N24  C33
CONECT      N24    3 C23  C25 H241
CONECT      C25    3 N24  C26  C32
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  O29  C31
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H302 H301 H303
CONECT      C31    3 C28  C32 H311
CONECT      C32    3 C25  C31 H321
CONECT      C33    3 C03  C23 H331
CONECT      O34    1 C02
CONECT      H1     1 C13
CONECT     H141    1 C14
CONECT      H2     1 C14
CONECT      H3     1 C17
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT      H4     1 O01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H071    1 N07
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C15
CONECT     H151    1 C15
CONECT      H6     1 C16
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT      H7     1 C18
CONECT     H201    1 C20
CONECT     H241    1 N24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
END   
HET    8M4             63
HETNAM     8M4 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(
HETNAM   2 8M4 4-methoxyphenyl)amino]benzoic acid
FORMUL      8M4    C27 H29 N3 O4

RESIDUE   8M5     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N19
CONECT      C4     3 C3   C5   CAE
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C15    3 N19  CAE  H15
CONECT      C18    4 N19 H181 H182 H183
CONECT      N19    3 C3   C15  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N35
CONECT      C33    3 N35  O37  CAE
CONECT      N35    3 C29  C33  H35
CONECT      O37    1 C33
CONECT      CAE    3 C4   C15  C33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 N35
END   
HET    8M5             33
HETNAM     8M5 1-methyl-N-phenyl-indole-3-carboxamide
FORMUL      8M5    C16 H14 N2 O1

RESIDUE   8M6     58
CONECT      N1     2 C1   C2
CONECT      N3     3 C7   C8   C10
CONECT      C4     3 C3   N2   O4
CONECT      C5     3 C6   C7   S1
CONECT      C6     3 C5   C3   C9
CONECT      C7     4 N3   C5   H1   H2
CONECT      C8     4 N3   C9   H3   H4
CONECT      C10    3 N3   C11  O1
CONECT      C13    3 C12  O2   C16
CONECT      C15    3 C14  C16  H5
CONECT      C17    4 S2   C18  H6   H7
CONECT      C20    3 C24  C19  N5
CONECT      C21    3 C22  N5   H8
CONECT      C22    3 C21  C23  H9
CONECT      C24    4 C20  H10  H11  H12
CONECT      C1     3 N1   N2   S2
CONECT      C2     3 N1   C3   S1
CONECT      C3     3 C4   C6   C2
CONECT      N2     3 C4   C1   C12
CONECT      S1     2 C5   C2
CONECT      C9     4 C6   C8   H13  H14
CONECT      C11    4 C10  H15  H16  H17
CONECT      O1     1 C10
CONECT      C12    4 C13  N2   H18  H19
CONECT      O2     2 C13  C14
CONECT      C14    3 C15  O2   H20
CONECT      C16    3 C13  C15  H21
CONECT      S2     2 C17  C1
CONECT      C18    3 C17  O3   N4
CONECT      O3     1 C18
CONECT      N4     3 C18  C19  H22
CONECT      C19    3 C20  N4   C23
CONECT      N5     2 C20  C21
CONECT      C23    3 C22  C19  H23
CONECT      O4     1 C4
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 N4
CONECT      H23    1 C23
END   
HET    8M6             58
HETNAM     8M6 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-
HETNAM   2 8M6 thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2
HETNAM   3 8M6 (7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)e
HETNAM   4 8M6 thanamide
FORMUL      8M6    C24 H23 N5 O4 S2

RESIDUE   8M7     56
CONECT      C1     4 C2   C3   H12  H11
CONECT      C2     4 C1   H22  H21  H23
CONECT      C3     4 C1   C4   C18  H31
CONECT      C4     3 C3   O1   N1
CONECT      C5     4 C6   C10  N1   H51
CONECT      C6     4 C5   C7   O2   H61
CONECT      C7     4 C6   C8   O3   H71
CONECT      C8     4 C7   C9   O5   H81
CONECT      C9     4 C8   O4   H92  H91
CONECT      C10    3 C5   N2   O5
CONECT      C11    3 N3   O6   O7
CONECT      C12    3 N3   C13  C17
CONECT      O1     1 C4
CONECT      O2     2 C6   H25
CONECT      O3     2 C7   H33
CONECT      N1     3 C4   C5   H13
CONECT      N2     2 C10  O6
CONECT      N3     3 C11  C12  H32
CONECT      O4     2 C9   H41
CONECT      O5     2 C8   C10
CONECT      O6     2 C11  N2
CONECT      O7     1 C11
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C12  C16 H171
CONECT      C18    4 C3   C19 H182 H181
CONECT      C19    4 C18 H192 H193 H191
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H25    1 O2
CONECT      H33    1 O3
CONECT      H13    1 N1
CONECT      H32    1 N3
CONECT      H41    1 O4
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H191    1 C19
END   
HET    8M7             56
HETNAM     8M7 N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{
HETNAM   2 8M7 [(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2
HETNAM   3 8M7 -ethylbutanamide
FORMUL      8M7    C19 H27 N3 O7

RESIDUE   8M8     22
CONECT      C4     3 C5   C1   S
CONECT      C5     2 C4   N
CONECT      C6     3 N1   N3   C3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   H2
CONECT      C8     4 C2   H3   H4   H5
CONECT      N2     3 C7   N3   H1
CONECT      N3     2 C6   N2
CONECT      N      1 C5
CONECT      C1     3 C4   C    C2
CONECT      C      4 C1   H6   H7   H8
CONECT      S      2 C4   C3
CONECT      C3     3 C6   S    C2
CONECT      C2     3 C8   C1   C3
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H1     1 N2
END   
HET    8M8             22
HETNAM     8M8 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-ca
HETNAM   2 8M8 rbonitrile
FORMUL      8M8    C9 H8 N4 S1

RESIDUE   8M9     37
CONECT      C10    4 N09  C11  H1   H2
CONECT      C13    3 C12  C14  O18
CONECT      C15    3 C14  N16  H3
CONECT      C17    4 C12  H4   H5   H6
CONECT      C20    4 C14  H7   H8   H9
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  N22
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  CL1
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 N01  C05  N09
CONECT      C07    3 C05  N08  H10
CONECT      N08    2 C07  N09
CONECT      N09    3 C10  C06  N08
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  C20
CONECT      N16    2 C15  C11
CONECT      O18    2 C13  C19
CONECT      C19    4 O18  H11  H12  H13
CONECT      CL1    1 C04
CONECT      N22    3 C02  H14  H15
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C07
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N22
CONECT      H15    1 N22
END   
HET    8M9             37
HETNAM     8M9 4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)met
HETNAM   2 8M9 hyl]pyrazolo[3,4-d]pyrimidin-6-amine
FORMUL      8M9    C14 H15 Cl1 N6 O1

RESIDUE   8MA     59
CONECT      C10    4 C09  C11 H102 H101
CONECT      C13    4 C08  C12 H132 H131
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  C23
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C17  C21 H221
CONECT      C28    3 C27  C29 H281
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  N05  C07
CONECT      N05    2 C04  C06
CONECT      C06    3 C01  N05  C14
CONECT      C07    4 C04  C08 H072 H071
CONECT      C08    4 C13  C07  C09 H081
CONECT      C09    4 C10  C08 H091 H092
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      C14    3 C06  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14 H161
CONECT      C18    3 C17  C19  N26
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C20  O24  O25
CONECT      O24    2 C23  H1
CONECT      O25    1 C23
CONECT      N26    3 C18  C27 H261
CONECT      C27    3 C28  N26  C32
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31  F33
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C27  C31 H321
CONECT      F33    1 C30
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 N16
CONECT     H191    1 C19
CONECT      H1     1 O24
CONECT     H261    1 N26
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    8MA             59
HETNAM     8MA 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(
HETNAM   2 8MA 4-fluorophenyl)amino]benzoic acid
FORMUL      8MA    C26 H26 F1 N3 O3

RESIDUE   8MB     22
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C4   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   O1   O
CONECT      O1     2 C9   H5
CONECT      O      1 C9
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C3   C1   H7
CONECT      C1     3 C6   C2   C
CONECT      C      4 C1   H8   H9   H10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 O1
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    8MB             22
HETNAM     8MB (~{E})-3-(4-methylphenyl)prop-2-enoic acid
FORMUL      8MB    C10 H10 O2

RESIDUE   8MC     27
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    C9   H2   H3
CONECT      C9     3 CA   C10  C8
CONECT      C10    3 C9   C1   H4
CONECT      C1     3 C10  O2   O3
CONECT      O2     1 C1
CONECT      C8     3 C9   C7   C2
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O4   C4
CONECT      O4     2 C5   C11
CONECT      C11    4 O4   H7   H8   H9
CONECT      C4     3 C5   C2   H10
CONECT      C2     3 C8   C4   O3
CONECT      O3     2 C1   C2
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 C10
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C4
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    8MC             27
HETNAM     8MC (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid
FORMUL      8MC    C12 H10 O5

RESIDUE   8MD     24
CONECT      C1     4 C2   C6   H1   O1
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   C7   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   O2   H10
CONECT      C7     3 C4   C8   H11
CONECT      C8     3 C7   H12  H13
CONECT      O2     2 C6   H14
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 O2
CONECT      O1     2 C1   H2
CONECT      H2     1 O1
END   
HET    8MD             24
HETNAM     8MD (1S,2S,4S)-4-ethenylcyclohexane-1,2-diol
FORMUL      8MD    C8 H14 O2

RESIDUE   8ME     42
CONECT      CAI    3 CAE  CAT  H1
CONECT      CAE    3 CAI  CAD  H2
CONECT      CAD    3 CAE  CAH  H3
CONECT      CAH    3 CAD  NAN  H4
CONECT      NAN    2 CAH  CAT
CONECT      CAT    3 CAI  NAN  CAX
CONECT      CAX    4 CAT  CAA  NAP  H5
CONECT      CAA    4 CAX  H6   H7   H8
CONECT      NAP    3 CAX  CAR  H9
CONECT      CAR    3 NAP  OAB  CAL
CONECT      OAB    1 CAR
CONECT      CAL    4 CAR  CAM  H10  H11
CONECT      CAM    4 CAL  CAS  H12  H13
CONECT      CAS    3 CAM  NAO  NAQ
CONECT      NAO    2 CAS  CAV
CONECT      CAV    3 NAO  CAJ  CAW
CONECT      CAJ    3 CAV  CAF  H14
CONECT      CAF    3 CAJ  CAG  H15
CONECT      CAG    3 CAF  CAK  H16
CONECT      CAK    3 CAG  CAW  H17
CONECT      CAW    3 CAV  CAK  CAU
CONECT      CAU    3 CAW  OAC  NAQ
CONECT      OAC    1 CAU
CONECT      NAQ    3 CAS  CAU  H18
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAH
CONECT      H5     1 CAX
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAP
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 CAK
CONECT      H18    1 NAQ
END   
HET    8ME             42
HETNAM     8ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin
HETNAM   2 8ME -2-yl)ethyl]propanamide
FORMUL      8ME    C18 H18 N4 O2

RESIDUE   8MF     31
CONECT      C10    4 N07  C11  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  O19
CONECT      C01    3 N02  C06  CL1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N21
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  N07
CONECT      C06    3 C01  C05  C09
CONECT      N07    3 C10  C05  N08
CONECT      N08    2 N07  C09
CONECT      C09    3 C06  N08  H4
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  BR1
CONECT      C14    3 C13  C15  O17
CONECT      C16    3 C15  C11  H5
CONECT      O17    2 C14  C18
CONECT      C18    4 O17  O19  H6   H7
CONECT      O19    2 C15  C18
CONECT      CL1    1 C01
CONECT      N21    3 C03  H8   H9
CONECT      BR1    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C09
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 N21
CONECT      H9     1 N21
END   
HET    8MF             31
HETNAM     8MF 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl
HETNAM   2 8MF -pyrazolo[3,4-d]pyrimidin-6-amine
FORMUL      8MF    C13 H9 Br1 Cl1 N5 O2

RESIDUE   8MG     40
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P    H3P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      4 C8   HC1  HC2  HC3
CONECT      OP1    1 P
xxCONECT      H3P    1 OP3
xxCONECT      H2P    1 OP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    8MG             40
HETNAM     8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      8MG    C11 H16 N5 O7 P1

RESIDUE   8MH     70
CONECT      C10    3 C06  C09  C11
CONECT      N12    3 C13  C17  C11
CONECT      C13    3 N12  C01  O35
CONECT      C17    4 N12  C18  H1   H2
CONECT      C21    4 C22  N20  H3   H4
CONECT      C22    4 C21  O23  H5   H6
CONECT      C24    4 O23  C25  H7   H8
CONECT      C28    4 C27  C29  H9   H10
CONECT      C01    3 C13  C02  C06
CONECT      C02    3 C01  C03  H11
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C03  C05  N14
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C10  C01  C05
CONECT      C07    3 C05  C08  H13
CONECT      C08    3 C07  C09  H14
CONECT      C09    3 C10  C08  H15
CONECT      C11    3 C10  N12  O34
CONECT      N14    3 C04  N15  H16
CONECT      N15    3 N14  N16  H17
CONECT      N16    3 N15  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    3 C18  N20  O36
CONECT      N20    3 C21  C19  H22
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  O26  H23  H24
CONECT      O26    2 C25  C27
CONECT      C27    4 C28  O26  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C31  H33  H34  H35
CONECT      O34    1 C11
CONECT      O35    1 C13
CONECT      O36    1 C19
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 N14
CONECT      H17    1 N15
CONECT      H18    1 N16
CONECT      H19    1 N16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 N20
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C32
END   
HET    8MH             70
HETNAM     8MH 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[d
HETNAM   2 8MH e]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanam
HETNAM   3 8MH ide
FORMUL      8MH    C25 H35 N5 O5

RESIDUE   8MI     70
CONECT      C1     4 C2   H36  H37  H38
CONECT      C2     4 C1   C3   N6   H39
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      N6     3 C2   C7   H40
CONECT      C7     4 N6   C8   C16  H41
CONECT      C8     4 C7   C9   H42  H43
CONECT      C9     4 C8   C10  H44  H45
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H46
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H48
CONECT      C14    3 C13  C15  H49
CONECT      C15    3 C10  C14  H50
CONECT      C16    3 C7   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H51
CONECT      C19    4 N18  C20  C27  H52
CONECT      C20    4 C19  C21  H53  H54
CONECT      C21    4 C20  C22  H55  H56
CONECT      C22    4 C21  N23  H57  H58
CONECT      N23    3 C22  C24  H59
CONECT      C24    3 N23  N25  N26
CONECT      N25    3 C24  H61  H60
CONECT      N26    3 C24  H62  H63
CONECT      C27    3 C19  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H64
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H65
CONECT      C32    3 C31  C33  H66
CONECT      C33    3 C32  C34  H67
CONECT      C34    3 C33  C35  H68
CONECT      C35    3 C30  C34  H69
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H39    1 C2
CONECT      HO5    1 O5
CONECT      H40    1 N6
CONECT      H41    1 C7
CONECT      H42    1 C8
CONECT      H43    1 C8
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C11
CONECT      H47    1 C12
CONECT      H48    1 C13
CONECT      H49    1 C14
CONECT      H50    1 C15
CONECT      H51    1 N18
CONECT      H52    1 C19
CONECT      H53    1 C20
CONECT      H54    1 C20
CONECT      H55    1 C21
CONECT      H56    1 C21
CONECT      H57    1 C22
CONECT      H58    1 C22
CONECT      H59    1 N23
CONECT      H61    1 N25
CONECT      H62    1 N26
CONECT      H63    1 N26
CONECT      H64    1 N29
CONECT      H65    1 C31
CONECT      H66    1 C32
CONECT      H67    1 C33
CONECT      H68    1 C34
CONECT      H69    1 C35
CONECT      H60    1 N25
END   
HET    8MI             70
HETNAM     8MI N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A
HETNAM   2 8MI RGININE-N-PHENYLAMIDE
FORMUL      8MI    C25 H35 N6 O4 1+

RESIDUE   8MJ     20
CONECT      O      1 C
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C8     3 C7   C9   O1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C9
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C9     3 C8   C4   N
CONECT      N      2 C1   C9
CONECT      C      3 O    C1   H6
CONECT      O1     2 C8   H7
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C
CONECT      H7     1 O1
END   
HET    8MJ             20
HETNAM     8MJ 8-oxidanylquinoline-2-carbaldehyde
FORMUL      8MJ    C10 H7 N O2

RESIDUE   8MK     22
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   H4
CONECT      O      1 C1
CONECT      C1     3 O    C    C2
CONECT      C      4 C1   H5   H6   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      O1     2 C7   H10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 O1
END   
HET    8MK             22
HETNAM     8MK (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
FORMUL      8MK    C10 H10 O2

RESIDUE   8ML     75
CONECT      O2A    1 PA
CONECT      PA     4 O2A  O1A  O3A  O7
CONECT      O1A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O2B  O1B
CONECT      O3B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O1B    2 PB   H3
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H4   H5
CONECT      C6     4 C7   C5   H6   H7
CONECT      C5     4 C6   S1   C4   H33
CONECT      S1     2 C5   C2
CONECT      C2     4 S1   CF2  N3   H34
CONECT      CF2    4 C2   OF2  CF1  CF3
CONECT      OF2    2 CF2  H8
CONECT      CF1    4 CF2  OF1  H9   H10
CONECT      OF1    2 CF1  H11
CONECT      CF3    4 CF2  OF3  CF4  H12
CONECT      OF3    2 CF3  H13
CONECT      CF4    4 CF3  OF4  CF5  H14
CONECT      OF4    2 CF4  H15
CONECT      CF5    4 CF4  OF5  CF6  H16
CONECT      OF5    2 CF5  H17
CONECT      CF6    4 CF5  OF6  H18  H19
CONECT      OF6    2 CF6  PF
CONECT      PF     4 OF6  OF8  OF7  OF9
CONECT      OF8    2 PF   H20
CONECT      OF7    2 PF   H21
CONECT      OF9    1 PF
CONECT      N3     3 C2   C4   C7'
CONECT      C4     3 C5   N3   CM4
CONECT      CM4    3 C4   H22  H23
CONECT      C7'    4 N3   C5'  H25  H26
CONECT      C5'    3 C7'  C4'  C6'
CONECT      C4'    3 C5'  N4'  N3'
CONECT      N4'    3 C4'  H27  H28
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  CM2  N1'
CONECT      CM2    4 C2'  H29  H30  H31
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 C5'  N1'  H32
xxCONECT      H1     1 O1A
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O1B
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 OF2
CONECT      H9     1 CF1
CONECT      H10    1 CF1
CONECT      H11    1 OF1
CONECT      H12    1 CF3
CONECT      H13    1 OF3
CONECT      H14    1 CF4
CONECT      H15    1 OF4
CONECT      H16    1 CF5
CONECT      H17    1 OF5
CONECT      H18    1 CF6
CONECT      H19    1 CF6
xxCONECT      H20    1 OF8
xxCONECT      H21    1 OF7
CONECT      H22    1 CM4
CONECT      H23    1 CM4
CONECT      H25    1 C7'
CONECT      H26    1 C7'
CONECT      H27    1 N4'
CONECT      H28    1 N4'
CONECT      H29    1 CM2
CONECT      H30    1 CM2
CONECT      H31    1 CM2
CONECT      H32    1 C6'
CONECT      H33    1 C5
CONECT      H34    1 C2
END   
HET    8ML             75
HETNAM     8ML 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methy
HETNAM   2 8ML lidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-
HETNAM   3 8ML phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl pho
HETNAM   4 8ML sphono hydrogen phosphate
FORMUL      8ML    C18 H33 N4 O16 P3 S1

RESIDUE   8MM     75
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    4 C13  C15  O6   H3
CONECT      C5     4 C4   C6   N3   H4
CONECT      C6     4 C5   O    O1   H5
CONECT      C11    4 C10  C12  O3   H6
CONECT      C7     4 C8   C12  O1   H7
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C11  C9   N1   H11
CONECT      C12    4 C11  C7   O2   H12
CONECT      C13    4 C14  O3   O4   H13
CONECT      N1     3 C10  H14  H15
CONECT      N2     3 C8   H17  H18
CONECT      C3     4 C4   C2   H20  H21
CONECT      N3     3 C5   CAW  H22
CONECT      N      3 C15  C19  H24
CONECT      O      2 C6   C2
CONECT      C1     4 C2   N4   H26  H27
CONECT      C15    4 C14  N    C16  H28
CONECT      C16    4 C15  C17  C18  O5
CONECT      C17    4 C16  O4   H29  H30
CONECT      C18    4 C16  H31  H32  H33
CONECT      C19    4 N    H34  H35  H36
CONECT      C2     4 C3   O    C1   H37
CONECT      CAC    4 CAW  H38  H39  H40
CONECT      CAW    3 N3   CAC  OAH
CONECT      N4     3 C1   H42  H43
CONECT      O1     2 C6   C7
CONECT      O2     2 C12  H45
CONECT      O3     2 C11  C13
CONECT      O4     2 C13  C17
CONECT      O5     2 C16  H46
CONECT      O6     2 C14  H47
CONECT      OAH    1 CAW
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H17    1 N2
CONECT      H18    1 N2
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 N3
CONECT      H24    1 N
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C15
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C2
CONECT      H38    1 CAC
CONECT      H39    1 CAC
CONECT      H40    1 CAC
CONECT      H42    1 N4
CONECT      H43    1 N4
CONECT      H45    1 O2
CONECT      H46    1 O5
CONECT      H47    1 O6
END   
HET    8MM             75
HETSYN     8MM N2'-acetylgentamicin C1A
HETNAM     8MM (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(
HETNAM   2 8MM methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycycl
HETNAM   3 8MM ohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha
HETNAM   4 8MM -D-erythro-hexopyranoside
FORMUL      8MM    C21 H41 N5 O8

RESIDUE   8MN     22
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    S
CONECT      C6     4 C7   S    H2   H3
CONECT      N1     3 N    H4   H5
CONECT      C7     3 C6   O    N
CONECT      CL     1 C2
CONECT      C2     3 CL   C1   C3
CONECT      C1     3 C2   C    H6
CONECT      C3     3 C4   C2   H7
CONECT      C      3 C5   C1   H8
CONECT      S      2 C5   C6
CONECT      O      1 C7
CONECT      N      3 N1   C7   H9
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C
CONECT      H9     1 N
END   
HET    8MN             22
HETNAM     8MN 2-(4-chlorophenyl)sulfanylethanehydrazide
FORMUL      8MN    C8 H9 Cl1 N2 O1 S1

RESIDUE   8MO     24
CONECT      C1     3 C7   C8   C12
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     4 O3   H41  H42  H43
CONECT      C5     3 C6   O1   O4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   H7
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C3   C8   C10
CONECT      C10    3 C9   C11  O2
CONECT      C11    3 C10  C12  O3
CONECT      C12    3 C1   C11  O1
CONECT      O1     2 C5   C12
CONECT      O2     2 C2   C10
CONECT      O3     2 C4   C11
CONECT      O4     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    8MO             24
HETSYN     8MO 9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
HETNAM     8MO METHOXSALEN
FORMUL      8MO    C12 H8 O4

RESIDUE   8MP     36
CONECT      C9     4 C10  C8   H16  H13
CONECT      N1     3 C2   C7   H1
CONECT      C10    4 C9   C11  H17  H01
CONECT      C2     4 N1   C3   H03  H14
CONECT      N2     3 C3   C8   H04
CONECT      C11    4 C10  H19  H18  H20
CONECT      C3     4 C2   N2   C4   H05
CONECT      C4     4 C3   O4   C5   H06
CONECT      O4     2 C4   H07
CONECT      C5     4 C4   O5   C6   H08
CONECT      O5     2 C5   H09
CONECT      C6     4 C5   O6   C7   H10
CONECT      O6     2 C6   H11
CONECT      C7     4 N1   C6   H12  H15
CONECT      C8     3 C9   N2   O8
CONECT      O8     1 C8
CONECT      H16    1 C9
CONECT      H13    1 C9
CONECT      H1     1 N1
CONECT      H17    1 C10
CONECT      H01    1 C10
CONECT      H03    1 C2
CONECT      H14    1 C2
CONECT      H04    1 N2
CONECT      H19    1 C11
CONECT      H18    1 C11
CONECT      H20    1 C11
CONECT      H05    1 C3
CONECT      H06    1 C4
CONECT      H07    1 O4
CONECT      H08    1 C5
CONECT      H09    1 O5
CONECT      H10    1 C6
CONECT      H11    1 O6
CONECT      H12    1 C7
CONECT      H15    1 C7
END   
HET    8MP             36
HETNAM     8MP N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
FORMUL      8MP    C10 H20 N2 O4

RESIDUE   8MQ     42
CONECT      C4     3 C3   N    H1
CONECT      C5     3 C6   C10  N
CONECT      C6     3 C5   C7   C3
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      O      1 C2
CONECT      C2     3 O    C1   C3
CONECT      C1     4 C2   H6   C11  N1
CONECT      C3     3 C4   C6   C2
CONECT      N      3 C4   C5   H9
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H9     1 N
CONECT      C11    4 C1   H7   H8   H10
CONECT      N1     3 C1   C14  C18
CONECT      C14    4 N1   C12  H11  H12
CONECT      C12    4 C14  C15  H13  H14
CONECT      C15    4 C12  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 N1   C17  H21  H22
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
END   
HET    8MQ             42
HETNAM     8MQ 2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
FORMUL      8MQ    C17 H22 N2 O1

RESIDUE   8MR     31
CONECT      CAI    4 OAH HAI1 HAI2 HAI3
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAQ  CAF
CONECT      CAQ    3 CAG  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAP  CAE  SAN
CONECT      SAN    4 CAO  OAS  OAD  CAM
CONECT      OAS    1 SAN
CONECT      OAD    1 SAN
CONECT      CAM    4 SAN  CAB  CAL  HAM
CONECT      CAB    4 CAM  FA   FB   HAB
CONECT      FA     1 CAB
CONECT      FB     1 CAB
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    3 CAL  OAR  OAJ
CONECT      OAR    1 CAK
CONECT      OAJ    2 CAK HOAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAB    1 CAB
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HOAJ    1 OAJ
END   
HET    8MR             31
HETNAM     8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC
HETNAM   2 8MR  ACID
FORMUL      8MR    C11 H12 F2 O5 S1

RESIDUE   8MS     63
CONECT      C10    4 C05  N11  O14  H1
CONECT      C13    4 C12  O15  H2   H3
CONECT      C17    4 C16  O18  H4   H5
CONECT      C20    4 C19  O21  H6   H7
CONECT      C22    4 C23  O21  H8   H9
CONECT      C24    4 C23  C25  H10  H11
CONECT      C26    4 C25  C27  H12  H13
CONECT      C01    3 C02  C06  H14
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 C03  C05  H16
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  H17
CONECT      C12    4 C13  N11  H18  H19
CONECT      C16    4 C17  O15  H20  H21
CONECT      C19    4 C20  O18  H22  H23
CONECT      C23    4 C22  C24  H24  H25
CONECT      C25    4 C24  C26  H26  H27
CONECT      C27    4 C26  H28  H29  H30
CONECT      N07    3 C02  N08  H31
CONECT      N08    3 N07  N09  H32
CONECT      N09    3 N08  H33  H34
CONECT      N11    3 C10  C12  H35
CONECT      O14    2 C10  H37
CONECT      O15    2 C13  C16
CONECT      O18    2 C17  C19
CONECT      O21    2 C20  C22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C01
CONECT      H15    1 C03
CONECT      H16    1 C04
CONECT      H17    1 C06
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 N07
CONECT      H32    1 N08
CONECT      H33    1 N09
CONECT      H34    1 N09
CONECT      H35    1 N11
CONECT      H37    1 O14
END   
HET    8MS             63
HETNAM     8MS (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethox
HETNAM   2 8MS y)ethoxy]ethylamino]methanol
FORMUL      8MS    C19 H36 N4 O4

RESIDUE   8MT     15
CONECT      C2     3 C1   C3   H1
CONECT      C1     3 C2   S    C
CONECT      N1     3 C    N    H2
CONECT      C4     3 C3   BR1  S
CONECT      C3     3 C2   C4   BR
CONECT      BR1    1 C4
CONECT      BR     1 C3
CONECT      S      2 C1   C4
CONECT      C      3 C1   N1   O
CONECT      O      1 C
CONECT      N      3 N1   H3   H4
CONECT      H1     1 C2
CONECT      H2     1 N1
CONECT      H3     1 N
CONECT      H4     1 N
END   
HET    8MT             15
HETNAM     8MT 4,5-bis(bromanyl)thiophene-2-carbohydrazide
FORMUL      8MT    C5 H4 Br2 N2 O1 S1

RESIDUE   8MU     56
CONECT      C4     3 C5   N3   CBC
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAA
CONECT      CAG    2 C5   CAH
CONECT      CAH    2 CAG  CAI
CONECT      CAI    4 CAH  CAJ  CAK  H1
CONECT      CAJ    4 CAI  H2   H3   H4
CONECT      CAK    3 CAI  CAL  CBA
CONECT      CAL    3 CAK  CAM  H5
CONECT      CAM    3 CAL  CAN  CAV
CONECT      CAN    3 CAM  CAO  CAU
CONECT      CAO    3 CAN  CAP  H6
CONECT      CAP    3 CAO  CAQ  H7
CONECT      CAQ    3 CAP  CAR  CAT
CONECT      CAR    4 CAQ  NAS  H8   H9
CONECT      CAT    3 CAQ  CAU  H10
CONECT      CAU    3 CAN  CAT  H11
CONECT      CAV    3 CAM  CAZ  OAW
CONECT      CAX    4 OAW  OAY  H12  H13
CONECT      CAZ    3 CAV  CBA  OAY
CONECT      CBA    3 CAK  CAZ  H14
CONECT      CBC    4 C4   CBD  H15  H16
CONECT      CBD    4 CBC  H17  H18  H19
CONECT      NAA    3 C2   H20  H21
CONECT      NAE    3 C6   H22  H23
CONECT      NAS    3 CAR  H24  H25
CONECT      OAW    2 CAV  CAX
CONECT      OAY    2 CAX  CAZ
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAX
CONECT      H13    1 CAX
CONECT      H14    1 CBA
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 NAA
CONECT      H21    1 NAA
CONECT      H22    1 NAE
CONECT      H23    1 NAE
CONECT      H24    1 NAS
CONECT      H25    1 NAS
END   
HET    8MU             56
HETNAM     8MU 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol
HETNAM   2 8MU -5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
FORMUL      8MU    C24 H25 N5 O2

RESIDUE   8MV     20
CONECT      C1     3 C2   H1   O1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C7   O6
CONECT      C7     4 C5   O8   H6   H7
CONECT      C9     3 C11  O8   O10
CONECT      C11    4 C9   H8   H9   H10
CONECT      O6     2 C2   C5
CONECT      O8     2 C7   C9
CONECT      O10    1 C9
CONECT      H1     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      O1     1 C1
END   
HET    8MV             20
HETNAM     8MV (5-formylfuran-2-yl)methyl acetate
FORMUL      8MV    C8 H8 O4

RESIDUE   8MW     29
CONECT      C4     3 N1   C8   N
CONECT      C5     3 N1   S    C2
CONECT      C6     3 C7   C1   S
CONECT      N1     2 C4   C5
CONECT      C7     3 C6   O1   O
CONECT      C8     4 C4   C9   C10  H1
CONECT      C9     4 C8   C10  H2   H3
CONECT      C10    4 C8   C9   H4   H5
CONECT      C11    4 C3   H6   H7   H8
CONECT      O1     1 C7
CONECT      O      2 C7   H9
CONECT      C1     3 C6   C    C2
CONECT      C      4 C1   H10  H11  H12
CONECT      S      2 C5   C6
CONECT      C2     3 C5   C1   C3
CONECT      N      2 C4   C3
CONECT      C3     3 C11  C2   N
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 O
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    8MW             29
HETNAM     8MW 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-ca
HETNAM   2 8MW rboxylic acid
FORMUL      8MW    C12 H12 N2 O2 S1

RESIDUE   8MX     52
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  N22
CONECT      C04    3 C03  C05  C18
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  F17
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09  C16
CONECT      C09    4 N08  C10 H091 H092
CONECT      C10    4 C09  C11  C15 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  N14 H132 H131
CONECT      N14    3 C13  C15 H141
CONECT      C15    4 C10  N14  C16 H151
CONECT      C16    4 N08  C15 H162 H161
CONECT      F17    1 C06
CONECT      C18    3 C04  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C26
CONECT      C21    3 C20  N22 H211
CONECT      N22    3 C03  C21  C23
CONECT      C23    4 N22  C24  C25 H231
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H252 H251
CONECT      C26    3 C20  O27  O28
CONECT      O27    2 C26  H2
CONECT      O28    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT      H2     1 O27
END   
HET    8MX             52
HETSYN     8MX 8-methyl-moxifloxacin
HETNAM     8MX 1-cyclopropyl-6-fluoro-8-methyl-7-[(4aS,7aS)-octahydro-
HETNAM   2 8MX 6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoli
HETNAM   3 8MX ne-3-carboxylic acid
FORMUL      8MX    C21 H24 F1 N3 O3

RESIDUE   8MY     36
CONECT      C10    3 C12  N09  N11
CONECT      C13    3 C12  N14  N21
CONECT      C15    3 C16  N14  H1
CONECT      C17    3 C16  C18  N20
CONECT      C22    3 C06  C23  H2
CONECT      C02    2 C03  N01
CONECT      C03    3 C02  C04  C23
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C22  C05  N07
CONECT      C08    3 N07  N09  N21
CONECT      C12    3 C10  C13  H5
CONECT      C16    3 C15  C17  H6
CONECT      C18    4 C17  O19  H7   H8
CONECT      C23    3 C22  C03  H9
CONECT      N01    1 C02
CONECT      N07    3 C06  C08  H10
CONECT      N09    2 C10  C08
CONECT      N11    3 C10  H11  H12
CONECT      N14    3 C13  C15  N20
CONECT      N20    2 C17  N14
CONECT      N21    2 C13  C08
CONECT      O19    2 C18  H13
CONECT      H1     1 C15
CONECT      H2     1 C22
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 N07
CONECT      H11    1 N11
CONECT      H12    1 N11
CONECT      H13    1 O19
END   
HET    8MY             36
HETNAM     8MY 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimi
HETNAM   2 8MY din-2-yl}amino)benzonitrile
FORMUL      8MY    C15 H13 N7 O1

RESIDUE   8MZ     24
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   C7   N
CONECT      N1     3 C8   H2   H3
CONECT      C7     3 C6   S    H4
CONECT      C8     3 N1   N    S
CONECT      N2     3 C9   C3   H5
CONECT      C9     3 N2   N3   O
CONECT      N3     3 C9   C2   H6
CONECT      O      1 C9
CONECT      C2     3 N3   C1   C3
CONECT      C1     3 C2   C    H7
CONECT      C3     3 C4   N2   C2
CONECT      C      3 C5   C1   H8
CONECT      N      2 C6   C8
CONECT      S      2 C7   C8
CONECT      H1     1 C4
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C7
CONECT      H5     1 N2
CONECT      H6     1 N3
CONECT      H7     1 C1
CONECT      H8     1 C
END   
HET    8MZ             24
HETNAM     8MZ 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2
HETNAM   2 8MZ -one
FORMUL      8MZ    C10 H8 N4 O1 S1

RESIDUE   8N0     12
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  N06  H4
CONECT      N06    2 C05  C07
CONECT      C07    3 C02  N06  BR1
CONECT      BR1    1 C07
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
END   
HET    8N0             12
HETNAM     8N0 2-bromanylpyridin-3-ol
FORMUL      8N0    C5 H4 Br N O

RESIDUE   8N1     63
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C9
CONECT      C8     3 C7   H5   H6
CONECT      C10    3 N3   N4   O2
CONECT      C11    4 C1   C12  C13  N3
CONECT      C12    4 C11  H7   H8   H9
CONECT      C13    4 C11  H10  H11  H12
CONECT      C17    3 C18  C22  N4
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  CL1
CONECT      C21    3 C20  C22  N1
CONECT      C22    3 C17  C21  H15
CONECT      C24    4 C25  N1   O3   H16
CONECT      C25    4 C24  C26  O4   H17
CONECT      C26    4 C25  C27  O5   H18
CONECT      C27    4 C26  C29  O3   H19
CONECT      C29    4 C27  O6   H20  H21
CONECT      C9     4 C7   H22  H23  H24
CONECT      N1     3 C21  C24  H25
CONECT      N3     3 C10  C11  H26
CONECT      N4     3 C10  C17  H27
CONECT      O2     1 C10
CONECT      O3     2 C24  C27
CONECT      O4     2 C25  H28
CONECT      O5     2 C26  H29
CONECT      O6     2 C29  H30
CONECT      CL1    1 C20
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 N1
CONECT      H26    1 N3
CONECT      H27    1 N4
CONECT      H28    1 O4
CONECT      H29    1 O5
CONECT      H30    1 O6
END   
HET    8N1             63
HETNAM     8N1 N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-y
HETNAM   2 8N1 l}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine
FORMUL      8N1    C24 H30 Cl1 N3 O5

RESIDUE   8N2     27
CONECT      O3     2 C10  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   O1   C1
CONECT      C7     4 O1   H3   H4   H5
CONECT      C8     3 C5   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 O3   C9   O2
CONECT      O2     1 C10
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      O1     2 C6   C7
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H10  H11  H12
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    8N2             27
HETNAM     8N2 (~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
FORMUL      8N2    C11 H12 O4

RESIDUE   8N3     44
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   CG2
CONECT      C3     3 C2   CD1  H4
CONECT      CD1    3 C3   CG1  H5
CONECT      CG1    3 CD1  CB   H6
CONECT      CB     3 CG1  CA   CG2
CONECT      CA     4 CB   N    H7   H8
CONECT      N      3 CA   C8   H9
CONECT      C8     3 N    O    N2
CONECT      O      1 C8
CONECT      N2     3 C8   C9   H10
CONECT      C9     4 N2   C10  C14  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  C13  H14
CONECT      C12    4 C11  H15  H16  H17
CONECT      C13    4 C11  H18  H19  H20
CONECT      C14    3 C9   O2   N3
CONECT      O2     1 C14
CONECT      N3     3 C14  O3   H21
CONECT      O3     2 N3   H22
CONECT      CG2    3 C2   CB   H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 CD1
CONECT      H6     1 CG1
CONECT      H7     1 CA
CONECT      H8     1 CA
CONECT      H9     1 N
CONECT      H10    1 N2
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 N3
CONECT      H22    1 O3
CONECT      H23    1 CG2
END   
HET    8N3             44
HETNAM     8N3 (2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-
HETNAM   2 8N3 N-oxidanyl-pentanamide
FORMUL      8N3    C15 H23 N3 O3

RESIDUE   8N4     63
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C08  C12  H3   H4
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  C23
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C17  C21  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  N05  C07
CONECT      N05    2 C04  C06
CONECT      C06    3 C01  N05  C14
CONECT      C07    4 C04  C08  H11  H12
CONECT      C08    4 C13  C07  C09  H13
CONECT      C09    4 C10  C08  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    3 C06  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H20
CONECT      C18    3 C17  C19  N26
CONECT      C19    3 C20  C18  H21
CONECT      C23    3 C20  O24  O25
CONECT      O24    2 C23  H22
CONECT      O25    1 C23
CONECT      N26    3 C18  C27  H23
CONECT      C27    3 C28  N26  C32
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  O33
CONECT      C32    3 C27  C31  H26
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 N16
CONECT      H21    1 C19
CONECT      H22    1 O24
CONECT      H23    1 N26
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C32
END   
HET    8N4             63
HETNAM     8N4 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[
HETNAM   2 8N4 3-(trifluoromethoxy)phenyl]amino}benzoic acid
FORMUL      8N4    C27 H26 F3 N3 O4

RESIDUE   8N5     22
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     4 C4   S    H2   H3
CONECT      N1     3 C9   N    H4
CONECT      C7     3 C8   C9   S
CONECT      C8     3 C7   N    C3
CONECT      C9     3 N1   C7   O
CONECT      O      1 C9
CONECT      N      3 N1   C8   H5
CONECT      C3     3 C4   C8   C2
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   C    H7
CONECT      S      2 C6   C7
CONECT      C      3 C5   C1   H8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H5     1 N
END   
HET    8N5             22
HETNAM     8N5 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one
FORMUL      8N5    C10 H8 N2 O1 S1

RESIDUE   8N6     45
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C5     4 C4   S1   C6   H2
CONECT      S1     2 C5   C2
CONECT      C2     3 N3   S1   O2
CONECT      O2     1 C2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C21    3 C20  C22  H5
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C11  C9   O13
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15  H10  H11
CONECT      C15    4 C14  C17  H12  H13
CONECT      C24    4 C23  H14  H15  H16
CONECT      C23    4 C24  C20  H17  H18
CONECT      C20    3 C21  C23  C19
CONECT      C19    3 C20  N18  H19
CONECT      N18    2 C19  C17
CONECT      C22    3 C21  C17  H20
CONECT      C17    3 C15  N18  C22
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C21
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C19
CONECT      H20    1 C22
END   
HET    8N6             45
HETSYN     8N6 Pioglitazone
HETNAM     8N6 (5S)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl
HETNAM   2 8N6 ]-1,3-thiazolidine-2,4-dione
FORMUL      8N6    C19 H20 N2 O3 S1

RESIDUE   8N7     64
CONECT      C10    4 C06  C11 H102 H101
CONECT      C13    4 C12  C14 H132 H131
CONECT      C15    4 C14  C16 H152 H151
CONECT      C17    3 N01  C18  C29
CONECT      C20    4 C21  O19  C25 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  O23 H221 H222
CONECT      C24    4 O23  C25 H242 H241
CONECT      C26    3 C18  C27 H261
CONECT      C28    3 C27  C29 H281
CONECT      N01    3 C17  C02 H011
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  N05  C09
CONECT      N05    2 C04  C06
CONECT      C06    3 C10  N05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C04  C08 H091
CONECT      C11    4 C10  C12  C16 H111
CONECT      C12    4 C13  C11 H121 H122
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C15  C11 H162 H161
CONECT      C18    3 C17  C26  O19
CONECT      O19    2 C20  C18
CONECT      O23    2 C22  C24
CONECT      C25    4 C20  C24 H252 H251
CONECT      C27    3 C26  C28  C30
CONECT      C29    3 C17  C28 H291
CONECT      C30    3 C27  N31  N34
CONECT      N31    3 C30  N32  H1
CONECT      N32    2 N31  N33
CONECT      N33    2 N32  N34
CONECT      N34    2 C30  N33
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H011    1 N01
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT      H1     1 N31
END   
HET    8N7             64
HETNAM     8N7 6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetraz
HETNAM   2 8N7 ol-5-yl)phenyl}pyridine-2-carboxamide
FORMUL      8N7    C25 H30 N6 O3

RESIDUE   8N8     12
CONECT      C4     3 C3   O1   O
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C
CONECT      C2     3 C1   BR   C3
CONECT      BR     1 C2
CONECT      C3     3 C4   C2   S
CONECT      O1     2 C4   H1
CONECT      O      1 C4
CONECT      S      2 C3   C
CONECT      C      3 C1   S    H2
CONECT      H1     1 O1
CONECT      H2     1 C
END   
HET    8N8             12
HETNAM     8N8 3,4-bis(bromanyl)thiophene-2-carboxylic acid
FORMUL      8N8    C5 H2 Br2 O2 S1

RESIDUE   8N9     52
CONECT      C4'    3 C5'  N3'  N4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C5'  N1'  H1
CONECT      N1'    2 C6'  C2'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N1'  N3'  CM2
CONECT      C9     4 C8   O9   H2   H3
CONECT      C8     3 C9   C2   O8
CONECT      CM2    4 C2'  H5   H6   H7
CONECT      C7'    4 C5'  N3   H8   H9
CONECT      C7     4 C6   O7   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     3 C6   C4   S1
CONECT      CM4    4 C4   H15  H16  H17
CONECT      C4     3 C5   CM4  N3
CONECT      C2     3 C8   N3   S1
CONECT      N4'    3 C4'  H20  H21
CONECT      N3     3 C7'  C4   C2
CONECT      O9     2 C9   H23
CONECT      O8     2 C8   H24
CONECT      OB1    1 PB
CONECT      OB2    2 PB   H25
CONECT      OA3    2 PB   PA1
CONECT      OA2    2 PA1  H4
CONECT      OB3    2 PB   H26
CONECT      O7     2 C7   PA1
CONECT      OA1    1 PA1
CONECT      PB     4 OB1  OB2  OA3  OB3
CONECT      PA1    4 OA3  OA2  O7   OA1
CONECT      S1     2 C5   C2
CONECT      H1     1 C6'
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H5     1 CM2
CONECT      H6     1 CM2
CONECT      H7     1 CM2
CONECT      H8     1 C7'
CONECT      H9     1 C7'
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H15    1 CM4
CONECT      H16    1 CM4
CONECT      H17    1 CM4
CONECT      H20    1 N4'
CONECT      H21    1 N4'
CONECT      H23    1 O9
CONECT      H24    1 O8
xxCONECT      H25    1 OB2
xxCONECT      H26    1 OB3
xxCONECT      H4     1 OA2
END   
HET    8N9             52
HETSYN     8N9 (E)-2(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-2-(1,2
HETSYN   2 8N9 -dihydroxyethylidene)-4-methyl-2,3-dihydrothiazol-5-yl)
HETSYN   3 8N9 ethyl trihydrogen diphosphate
HETNAM     8N9 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-
HETNAM   2 8N9 [1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl
HETNAM   3 8N9 ]ethyl phosphono hydrogen phosphate
FORMUL      8N9    C14 H22 N4 O9 P2 S1

RESIDUE   8NA     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   H1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  H8
CONECT      C1B    4 O4B  C2B  N9A  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H11  H12
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H13
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      C4D    4 C5D  O4D  C3D  H17
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H18
CONECT      O3D    2 C3D  H19
CONECT      C2D    4 C3D  O2D  C1D  H20
CONECT      O2D    2 C2D  H21
CONECT      C1D    4 O4D  C2D  N1N  H22
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H23
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N  H24  H25
CONECT      C4N    3 C3N  C5N  H26
CONECT      C5N    3 C4N  C6N  H27
CONECT      C6N    3 N1N  C5N  H28
xxCONECT      H1     1 O1A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 O2B
CONECT      H9     1 C1B
CONECT      H10    1 C8A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C2A
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C4D
CONECT      H18    1 C3D
CONECT      H19    1 O3D
CONECT      H20    1 C2D
CONECT      H21    1 O2D
CONECT      H22    1 C1D
CONECT      H23    1 C2N
CONECT      H24    1 N7N
CONECT      H25    1 N7N
CONECT      H26    1 C4N
CONECT      H27    1 C5N
CONECT      H28    1 C6N
END   
HET    8NA             71
HETSYN     8NA alpha-NAD
HETNAM     8NA alpha-Diphosphopyridine nucleotide
FORMUL      8NA    C21 H27 N7 O14 P2

RESIDUE   8NB     23
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C1   O1
CONECT      C7     4 O1   H2   H3   H4
CONECT      C8     3 C9   N1   O2
CONECT      C9     4 C8   H5   H6   H7
CONECT      N1     3 C8   C3   H8
CONECT      C3     3 C4   N1   C2
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C3   C1   H10
CONECT      O1     2 C6   C7
CONECT      CL1    1 C5
CONECT      O2     1 C8
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 N1
CONECT      H9     1 C1
CONECT      H10    1 C2
END   
HET    8NB             23
HETNAM     8NB ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
FORMUL      8NB    C9 H10 Cl1 N1 O2

RESIDUE   8NC     62
CONECT      S1     4 N4   O19  O20  C33
CONECT      C2     4 C3   C5   C8   H2
CONECT      C3     4 C2   C7   C9   H3
CONECT      N4     3 S1   C8   C9
CONECT      C5     3 C2   N12  O23
CONECT      N6     3 C10  C11  C21
CONECT      C7     3 C3   N14  O24
CONECT      C8     4 C2   N4  H81C H82C
CONECT      C9     4 C3   N4  H91C H92C
CONECT      C10    3 N6   C25  O27
CONECT      C11    3 N6   C13  C28
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C22  H14
CONECT      C15    3 N12  C16  C29
CONECT      C16    3 C13  C15  F34
CONECT      C17    3 C18  C26  F35
CONECT      C18    3 C17  C22  H18
CONECT      O19    1 S1
CONECT      O20    1 S1
CONECT      C21    3 N6   C30  H21
CONECT      C22    3 N14  C18  C36
CONECT      O23    1 C5
CONECT      O24    1 C7
CONECT      C25    3 C10  C31  H25
CONECT      C26    3 C17  C32  O37
CONECT      O27    1 C10
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C15  C28  H29
CONECT      C30    3 C21  C31  H30
CONECT      C31    3 C25  C30  H31
CONECT      C32    3 C26  C36  H32
CONECT      C33    4 S1  H331 H332 H333
CONECT      F34    1 C16
CONECT      F35    1 C17
CONECT      C36    3 C22  C32  H36
CONECT      O37    2 C26  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H12    1 N12
CONECT      H21    1 C21
CONECT      H14    1 N14
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H30    1 C30
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    8NC             62
HETNAM     8NC (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC
HETNAM   2 8NC  ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUOR
HETNAM   3 8NC O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      8NC    C25 H24 F2 N4 O6 S1

RESIDUE   8ND    116
CONECT      C2     4 C1   C3   O2   H1
CONECT      C1     4 C2   O3P  H2   H3
CONECT      C3     4 C2   O3   H4   H5
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C19  C21  H24  H25
CONECT      C21    4 C20  C22  H26  H27
CONECT      C22    4 C21  C23  H28  H29
CONECT      C23    4 C22  C24  H30  H31
CONECT      C24    4 C23  C25  H32  H33
CONECT      C25    4 C24  H34  H35  H36
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32  H37  H38
CONECT      C32    4 C31  C33  H39  H40
CONECT      C33    4 C32  C34  H41  H42
CONECT      C34    4 C33  C35  H43  H44
CONECT      C35    4 C34  C36  H45  H46
CONECT      C36    4 C35  C37  H47  H48
CONECT      C37    4 C36  C38  H49  H50
CONECT      C38    4 C37  C39  H51  H52
CONECT      C39    4 C38  C40  H53  H54
CONECT      C40    4 C39  C41  H55  H56
CONECT      C41    4 C40  C42  H57  H58
CONECT      C42    4 C41  C43  H59  H60
CONECT      C43    4 C42  C44  H61  H62
CONECT      C44    4 C43  C45  H63  H64
CONECT      C45    4 C44  H65  H66  H67
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O3P    2 C1   C4
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C38
CONECT      H52    1 C38
CONECT      H53    1 C39
CONECT      H54    1 C39
CONECT      H55    1 C40
CONECT      H56    1 C40
CONECT      H57    1 C41
CONECT      H58    1 C41
CONECT      H59    1 C42
CONECT      H60    1 C42
CONECT      H61    1 C43
CONECT      H62    1 C43
CONECT      H63    1 C44
CONECT      H64    1 C44
CONECT      H65    1 C45
CONECT      H66    1 C45
CONECT      H67    1 C45
CONECT      C4     4 O3P  C5   H68  H69
CONECT      C5     4 C4   N1   H70  H71
CONECT      N1     3 C5   H72  H73
CONECT      H68    1 C4
CONECT      H69    1 C4
CONECT      H70    1 C5
CONECT      H71    1 C5
CONECT      H72    1 N1
CONECT      H73    1 N1
END   
HET    8ND            116
HETNAM     8ND (2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
FORMUL      8ND    C37 H73 N1 O5

RESIDUE   8NE     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N8   N9
CONECT      N8     3 C7   HN8  H3
CONECT      N9     3 C7   HN9 HN9A
CONECT      C10    4 C3   F11  F12  F13
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F13    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H3     1 N8
END   
HET    8NE             21
HETNAM     8NE [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
FORMUL      8NE    C8 H8 F3 N2 1+

RESIDUE   8NF     19
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C08  N05
CONECT      C06    3 C07  N05  H5
CONECT      C07    3 C02  C06  N71
CONECT      C08    4 C04  H6   H7   H8
CONECT      N05    2 C04  C06
CONECT      N71    3 C07  H9   H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C06
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 N71
CONECT      H10    1 N71
END   
HET    8NF             19
HETNAM     8NF 5-amino-2,4-dimethylpyridine
FORMUL      8NF    C7 H10 N2

RESIDUE   8NG     51
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C8   C9   H5
CONECT      C6     3 C10  C11  H6
CONECT      C7     3 C15  C14  H7
CONECT      C8     3 C5   N23  H8
CONECT      C10    3 C6   C12  C18
CONECT      C13    3 C15  C3   O29
CONECT      C15    3 C7   C13  F31
CONECT      C17    3 C18  N24  H17
CONECT      C20    4 C22 H203 H202 H201
CONECT      C21    4 N24 H212 H213 H211
CONECT      C22    4 C20  S32  H9   H10
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C12  H2
CONECT      C3     3 C4   C13  H3
CONECT      C9     3 C5   C16  C18
CONECT      C11    3 C6   C1   N25
CONECT      C12    3 C10  C2   O29
CONECT      C14    3 C4   C7   F30
CONECT      C16    3 C9   C19  N23
CONECT      C18    3 C10  C17  C9
CONECT      C19    3 C16  N24  O26
CONECT      N23    3 C8   C16  H23
CONECT      N24    3 C17  C21  C19
CONECT      N25    3 C11  S32  H11
CONECT      O26    1 C19
CONECT      O27    1 S32
CONECT      O28    1 S32
CONECT      O29    2 C13  C12
CONECT      F30    1 C14
CONECT      F31    1 C15
CONECT      S32    4 C22  N25  O27  O28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H23    1 N23
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 N25
END   
HET    8NG             51
HETNAM     8NG N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydr
HETNAM   2 8NG o-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamid
HETNAM   3 8NG e
FORMUL      8NG    C22 H19 F2 N3 O4 S1

RESIDUE   8NH     33
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C9
CONECT      C3     3 C2   C4   C30
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C2   C7   C10
CONECT      C10    2 C9   N11
CONECT      N11    1 C10
CONECT      N12    3 C4   C13  C27
CONECT      C13    3 N12  N14  O29
CONECT      N14    3 C13  C15  C22
CONECT      C15    4 N14  C17  C27  H15
CONECT      C17    4 C15  C19  O25  H17
CONECT      C19    4 C17  C22 H191 H192
CONECT      C22    4 N14  C19 H221 H222
CONECT      O25    2 C17 HO25
CONECT      C27    3 N12  C15  O28
CONECT      O28    1 C27
CONECT      O29    1 C13
CONECT      C30    4 C3  H301 H302 H303
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO25    1 O25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    8NH             33
HETNAM     8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-P
HETNAM   2 8NH YRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
FORMUL      8NH    C14 H12 Cl1 N3 O3

RESIDUE   8NI     40
CONECT      C5     4 C4   N7   C6   H1
CONECT      C4     3 C5   N3   N9
CONECT      N2     3 C2   H2   H3
CONECT      N7     3 C5   C8   H4
CONECT      C8     3 N7   O8   H5
CONECT      C1'    4 C2'  N9   O4'  H6
CONECT      C2     3 N2   N1   N3
CONECT      C2'    4 C1'  C3'  H7   H8
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      C6     3 C5   N1   O6
CONECT      N1     2 C2   C6
CONECT      N3     2 C4   C2
CONECT      N9     3 C4   C1'  H13
CONECT      O3'    2 C3'  H14
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      O8     1 C8
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C5
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 N9
CONECT      H14    1 O3'
CONECT      H16    1 OP2
CONECT      OP3    2 P    H15
CONECT      H15    1 OP3
END   
HET    8NI             40
HETNAM     8NI N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-
HETNAM   2 8NI 4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranos
HETNAM   3 8NI ylamine
FORMUL      8NI    C10 H16 N5 O8 P

RESIDUE   8NJ     40
CONECT      C4     3 C8   C1   H1
CONECT      C5     3 C2   C9   H2
CONECT      C6     3 C2   C12  H3
CONECT      C7     3 C3   C14  H4
CONECT      C8     3 C4   C14  H5
CONECT      C10    3 C13  C11  H6
CONECT      C13    3 C10  C16  C18
CONECT      C15    3 C9   C12  O24
CONECT      C17    3 C18  N22  H7
CONECT      C20    4 N22  H8   H9   H10
CONECT      C1     3 C4   C3   H11
CONECT      C2     3 C5   C6   H12
CONECT      C3     3 C7   C1   H13
CONECT      C9     3 C5   C15  H14
CONECT      C11    3 C10  N21  H15
CONECT      C12    3 C6   C15  C18
CONECT      C14    3 C7   C8   O24
CONECT      C16    3 C13  C19  N21
CONECT      C18    3 C13  C17  C12
CONECT      C19    3 C16  N22  O23
CONECT      N21    3 C11  C16  H16
CONECT      N22    3 C17  C20  C19
CONECT      O23    1 C19
CONECT      O24    2 C15  C14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 N21
END   
HET    8NJ             40
HETNAM     8NJ 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3
HETNAM   2 8NJ -c]pyridin-7-one
FORMUL      8NJ    C20 H16 N2 O2

RESIDUE   8NK     47
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3B    2 PB   H3
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 O4'  C2'  N9   H11
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H12
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7   H13  H14  H15
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H16
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H17  H18
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H1     1 O2A
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O3B
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C8
CONECT      H13    1 CM7
CONECT      H14    1 CM7
CONECT      H15    1 CM7
CONECT      H16    1 N1
CONECT      H17    1 N2
CONECT      H18    1 N2
END   
HET    8NK             47
HETNAM     8NK 7-methylguanosine 5'-diphosphate
FORMUL      8NK    C11 H18 N5 O11 P2 1+

RESIDUE   8NL     51
CONECT      C      4 C1   H1   H2   H3
CONECT      C8     3 C9   C7   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C7   H8
CONECT      C13    4 O    C2   H9   H10
CONECT      O      2 C13  C14
CONECT      CL     1 C21
CONECT      C21    3 CL   C22  C20
CONECT      C22    4 C21  F2   F1   F
CONECT      F2     1 C22
CONECT      F1     1 C22
CONECT      F      1 C22
CONECT      C20    3 C21  C16  H11
CONECT      C16    4 C20  C17  C15  H12
CONECT      C17    4 C16  C18  C19  C15
CONECT      C18    4 C17  H13  H14  H15
CONECT      C19    4 C17  H16  H17  H18
CONECT      C15    4 C16  C17  C14  H19
CONECT      C14    3 O    C15  O1
CONECT      O1     1 C14
CONECT      C2     3 C13  C3   C1
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C4   C6   H22
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C    C2   C6
CONECT      C7     3 C8   C12  C6
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C15
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H11    1 C20
CONECT      H12    1 C16
END   
HET    8NL             51
HETNAM     8NL (2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-ch
HETNAM   2 8NL loranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-
HETNAM   3 8NL cyclopropane-1-carboxylate
FORMUL      8NL    C23 H22 Cl1 F3 O2

RESIDUE   8NM     48
CONECT      C4     3 C7   C13  H4
CONECT      C5     3 C2   C14  H5
CONECT      C6     3 C3   C14  H6
CONECT      C7     3 C4   C15  H7
CONECT      C8     3 C10  C11  H8
CONECT      C10    3 C8   N22  H10
CONECT      C13    3 C4   C9   N24
CONECT      C15    3 C7   C12  O28
CONECT      C17    3 C18  N23  H17
CONECT      C20    4 N23 H202 H203 H201
CONECT      C21    4 S29  H11  H12  H13
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C6   C1   H3
CONECT      C9     3 C13  C12  H9
CONECT      C11    3 C8   C16  C18
CONECT      C12    3 C15  C9   C18
CONECT      C14    3 C5   C6   O28
CONECT      C16    3 C11  C19  N22
CONECT      C18    3 C17  C11  C12
CONECT      C19    3 C16  N23  O25
CONECT      N22    3 C10  C16  H22
CONECT      N23    3 C17  C20  C19
CONECT      N24    3 C13  S29  H14
CONECT      O25    1 C19
CONECT      O26    1 S29
CONECT      O27    1 S29
CONECT      O28    2 C15  C14
CONECT      S29    4 C21  N24  O26  O27
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H22    1 N22
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N24
END   
HET    8NM             48
HETNAM     8NM N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyrid
HETNAM   2 8NM in-4-yl)-4-phenoxyphenyl]methanesulfonamide
FORMUL      8NM    C21 H19 N3 O4 S1

RESIDUE   8NN     45
CONECT      C24    3 C20  N23  H1
CONECT      C19    4 C20  C15  H2   H3
CONECT      C20    3 C24  C19  C21
CONECT      C21    3 C20  C22  C28
CONECT      C16    3 C15  O17  O18
CONECT      O11    2 C10  H4
CONECT      C12    3 C09  O13  N14
CONECT      C10    3 O11  C04  C09
CONECT      C01    3 C02  C06  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H8
CONECT      C07    3 C05  N08  CL1
CONECT      N08    2 C07  C09
CONECT      C09    3 C12  C10  N08
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H9
CONECT      C15    4 C19  C16  N14  H10
CONECT      O17    2 C16  H11
CONECT      O18    1 C16
CONECT      C22    3 C21  N23  C25
CONECT      N23    3 C24  C22  H12
CONECT      C25    3 C22  C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C21  C27  H16
CONECT      CL1    1 C07
CONECT      H1     1 C24
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 O11
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C06
CONECT      H9     1 N14
CONECT      H10    1 C15
CONECT      H11    1 O17
CONECT      H12    1 N23
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
END   
HET    8NN             45
HETNAM     8NN (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptopha
HETNAM   2 8NN n
FORMUL      8NN    C21 H16 Cl1 N3 O4

RESIDUE   8NO     45
CONECT      O8     1 C7
CONECT      C7     3 O8   N9   C5
CONECT      N9     3 C7   H1   H2
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C6   C2   H4
CONECT      C4     3 C5   C3   N10
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      N10    3 C4   C11  H7
CONECT      C11    3 N10  C16  C12
CONECT      C16    3 C11  C15  H8
CONECT      C15    3 C16  C14  O11
CONECT      C14    3 C15  C13  H9
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      O11    2 C15  C17
CONECT      C17    4 O11  C18  H12  H13
CONECT      C18    4 C17  C24  H14  H15
CONECT      C24    3 C18  C23  C19
CONECT      C23    3 C24  C22  H16
CONECT      C22    3 C23  C21  H17
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C24  C20  H20
CONECT      H1     1 N9
CONECT      H2     1 N9
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 N10
CONECT      H8     1 C16
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C19
END   
HET    8NO             45
HETNAM     8NO 2-[[3-(2-phenylethoxy)phenyl]amino]benzamide
FORMUL      8NO    C21 H20 N2 O2

RESIDUE   8NP     36
CONECT      C4     3 C8   C1   H1
CONECT      C5     3 C2   C9   H2
CONECT      C6     3 C10  C2   H3
CONECT      C7     3 C3   C11  H4
CONECT      C8     3 C4   C11  H5
CONECT      C10    3 C6   C15  C12
CONECT      C13    3 C15  C16  H6
CONECT      C15    3 C10  C13  C14
CONECT      C17    3 C16  N19  O20
CONECT      C1     3 C4   C3   H7
CONECT      C2     3 C5   C6   H8
CONECT      C3     3 C7   C1   H9
CONECT      C9     3 C5   C12  H10
CONECT      C11    3 C7   C8   O21
CONECT      C12    3 C10  C9   O21
CONECT      C14    3 C15  N19  H11
CONECT      C16    3 C13  C17  C18
CONECT      C18    4 C16  H13  H14  H15
CONECT      N19    3 C17  C14  H12
CONECT      O20    1 C17
CONECT      O21    2 C11  C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H12    1 N19
END   
HET    8NP             36
HETNAM     8NP 3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one
FORMUL      8NP    C18 H15 N1 O2

RESIDUE   8NQ     50
CONECT      C4     4 C5   C6   C3   H1
CONECT      C14    3 C9   C13  C15
CONECT      C5     4 C4   C6   N1   H2
CONECT      C6     4 C4   C5   H3   H4
CONECT      C11    3 C10  C12  H5
CONECT      C7     3 C8   N1   O3
CONECT      C8     4 C7   N2   H6   H7
CONECT      C9     3 C14  C10  N2
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C14  C12  H10
CONECT      N1     3 C5   C7   C2
CONECT      N2     3 C8   C9   N4
CONECT      C3     4 C4   C2   H11  H12
CONECT      N3     3 C16  H13  H14
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N5
CONECT      C2     4 N1   C3   C1   H15
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 N3   C15  O2
CONECT      O2     1 C16
CONECT      N4     2 N2   C15
CONECT      O3     1 C7
CONECT      N5     3 C1   C17  H16
CONECT      C17    3 N5   C18  N6
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  BR1  N6
CONECT      BR1    1 C21
CONECT      N6     2 C17  C21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N3
CONECT      H14    1 N3
CONECT      H15    1 C2
CONECT      H16    1 N5
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
END   
HET    8NQ             50
HETNAM     8NQ 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)ca
HETNAM   2 8NQ rbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene
HETNAM   3 8NQ -ethyl]indazole-3-carboxamide
FORMUL      8NQ    C21 H19 Br1 N6 O3

RESIDUE   8NR     52
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  CAP
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAH    3 CAI  CAK  NAG
CONECT      CAI    3 CAH  CAJ  CAN
CONECT      CAJ    3 CAF  CAI  H4
CONECT      CAK    4 CAH  CAL  H5   H6
CONECT      CAL    4 CAK  CAM  H7   H8
CONECT      CAM    4 CAL  CAN  H9   H10
CONECT      CAN    4 CAI  CAM  H11  H12
CONECT      CAP    3 CAC  NAR  OAQ
CONECT      CAS    4 CAT  NAR  H13  H14
CONECT      CAT    4 CAS  NAU  H15  H16
CONECT      CAV    4 CAW  NAU  H17  H18
CONECT      CAW    4 CAV  NAR  H19  H20
CONECT      CAX    3 NAU  OAY  OAZ
CONECT      CBA    4 CBB  OAZ  H21  H22
CONECT      CBB    4 CBA  H23  H24  H25
CONECT      NAG    2 CAE  CAH
CONECT      NAR    3 CAP  CAS  CAW
CONECT      NAU    3 CAT  CAV  CAX
CONECT      OAQ    1 CAP
CONECT      OAY    1 CAX
CONECT      OAZ    2 CAX  CBA
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAT
CONECT      H16    1 CAT
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 CAW
CONECT      H20    1 CAW
CONECT      H21    1 CBA
CONECT      H22    1 CBA
CONECT      H23    1 CBB
CONECT      H24    1 CBB
CONECT      H25    1 CBB
END   
HET    8NR             52
HETNAM     8NR ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperaz
HETNAM   2 8NR ine-1-carboxylate
FORMUL      8NR    C21 H25 N3 O3

RESIDUE   8NS     51
CONECT      N1     3 C13  C12  H
CONECT      C4     3 C5   C3   H7
CONECT      C5     3 C4   C18  N
CONECT      C6     4 C7   N    H8   H9
CONECT      C7     4 C6   C8   C9   H10
CONECT      C8     4 C7   C9   H12  H11
CONECT      C10    4 C11  N    H16  H15
CONECT      C13    3 N1   C20  C14
CONECT      C15    4 N2   H20  H19  H18
CONECT      C17    3 C20  C18  C16
CONECT      C20    3 C13  C17  C11
CONECT      C3     3 C4   C2   H6
CONECT      C19    3 C18  C2   H22
CONECT      C12    3 N1   C11  H17
CONECT      C18    3 C5   C17  C19
CONECT      C11    3 C10  C20  C12
CONECT      C2     3 C3   C19  S
CONECT      C16    3 C17  N2   H21
CONECT      C14    3 C13  N2   O2
CONECT      C9     4 C7   C8   H13  H14
CONECT      C      4 C1   H1   H2   H3
CONECT      C1     4 C    S    H4   H5
CONECT      N      3 C5   C6   C10
CONECT      N2     3 C15  C16  C14
CONECT      O2     1 C14
CONECT      O      1 S
CONECT      O1     1 S
CONECT      S      4 C2   C1   O    O1
CONECT      H      1 N1
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H12    1 C8
CONECT      H11    1 C8
CONECT      H16    1 C10
CONECT      H15    1 C10
CONECT      H20    1 C15
CONECT      H19    1 C15
CONECT      H18    1 C15
CONECT      H6     1 C3
CONECT      H22    1 C19
CONECT      H17    1 C12
CONECT      H21    1 C16
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C1
END   
HET    8NS             51
HETNAM     8NS 7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6
HETNAM   2 8NS ,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
FORMUL      8NS    C21 H23 N3 O3 S1

RESIDUE   8NT     40
CONECT      C1     4 C2   C7   H1   H2
CONECT      C2     4 C1   C6   S1   H3
CONECT      C10    3 C9   N1   O1
CONECT      C13    4 C14  N1   H4   H5
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    4 C14  S3   H8   H9
CONECT      C5     4 C6   S2   H10  H11
CONECT      C6     4 C2   C5   H12  H13
CONECT      C7     4 C1   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C10  C8   H18  H19
CONECT      N1     3 C10  C13  H20
CONECT      O1     1 C10
CONECT      O2     1 S3
CONECT      O3     1 S3
CONECT      O4     2 S3   H21
CONECT      S1     2 C2   S2
CONECT      S2     2 C5   S1
CONECT      S3     4 C15  O2   O3   O4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N1
CONECT      H21    1 O4
END   
HET    8NT             40
HETNAM     8NT 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane
HETNAM   2 8NT -1-sulfonic acid
FORMUL      8NT    C11 H21 N1 O4 S3

RESIDUE   8NU     57
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  N30
CONECT      C03    3 C02  C04  C22
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C04  N06  H6   H7
CONECT      C07    4 C08  N06  H8   H9
CONECT      C08    4 C07  C09  H10  H11
CONECT      C09    4 C08  C10  C12  H12
CONECT      C10    4 C09  C11  H13  H14
CONECT      C11    4 C10  N06  H15  H16
CONECT      C12    3 C09  C16  N13
CONECT      C15    3 C16  C21  O14
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C21  F20
CONECT      C21    3 C15  C19  H19
CONECT      C22    3 C03  N24  O23
CONECT      C25    4 C26  N24  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  H24  H25
CONECT      C28    4 C27  C29  H26  H27
CONECT      C29    3 C28  N24  N30
CONECT      F20    1 C19
CONECT      N06    3 C05  C07  C11
CONECT      N13    2 C12  O14
CONECT      N24    3 C22  C25  C29
CONECT      N30    2 C02  C29
CONECT      O14    2 C15  N13
CONECT      O23    1 C22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
END   
HET    8NU             57
HETNAM     8NU 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl
HETNAM   2 8NU ]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimid
HETNAM   3 8NU in-4-one
FORMUL      8NU    C23 H27 F1 N4 O2

RESIDUE   8NV     54
CONECT      C4     3 C7   N23  H4
CONECT      C5     3 C8   C3   C12
CONECT      C6     3 C7   C10  C12
CONECT      C7     3 C4   C6   C14
CONECT      C8     3 C5   C1   N24
CONECT      C10    3 C6   C13  N23
CONECT      C13    3 C10  N25  O26
CONECT      C15    4 C17  C16 H151 H152
CONECT      C17    4 C15  C21  C16  H17
CONECT      C20    4 N25 H203 H201 H202
CONECT      C21    4 C17  N24 H211 H212
CONECT      C22    4 C18  C19  S29  H5
CONECT      C1     3 C8   C2   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C5   C9   H3
CONECT      C9     3 C2   C3   S29
CONECT      C11    3 C12  N25  H11
CONECT      C12    3 C5   C6   C11
CONECT      C14    4 C7   N24 H142 H141
CONECT      C16    4 C15  C17 H162 H161
CONECT      C18    4 C22 H181 H183 H182
CONECT      C19    4 C22 H191 H192 H193
CONECT      N23    3 C4   C10  H23
CONECT      N24    3 C8   C21  C14
CONECT      N25    3 C13  C20  C11
CONECT      O26    1 C13
CONECT      O27    1 S29
CONECT      O28    1 S29
CONECT      S29    4 C22  C9   O27  O28
CONECT      H4     1 C4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H23    1 N23
CONECT      H5     1 C22
END   
HET    8NV             54
HETNAM     8NV 7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfony
HETNAM   2 8NV l]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azule
HETNAM   3 8NV n-3-one
FORMUL      8NV    C22 H25 N3 O3 S1

RESIDUE   8NW     37
CONECT      C1     4 C2   C7   H1   H2
CONECT      C2     4 C1   S1   C6   H3
CONECT      N1     3 C10  C13  H4
CONECT      O1     1 C10
CONECT      S1     2 C2   S2
CONECT      S2     2 S1   C5
CONECT      O3     2 C15  H5
CONECT      C5     4 S2   C6   H6   H7
CONECT      C6     4 C2   C5   H8   H9
CONECT      C7     4 C1   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    3 N1   O1   C9
CONECT      C13    4 N1   C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 O3   C14  H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N1
CONECT      H5     1 O3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
END   
HET    8NW             37
HETNAM     8NW 5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)p
HETNAM   2 8NW entanamide
FORMUL      8NW    C11 H21 N1 O2 S2

RESIDUE   8NX     17
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   N10
CONECT      N9     2 C4   C8
CONECT      N10    3 C8   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
END   
HET    8NX             17
HETSYN     8NX 8-nitro xanthine
HETNAM     8NX 8-nitro-3,7-dihydro-1H-purine-2,6-dione
FORMUL      8NX    C5 H3 N5 O4

RESIDUE   8NY     15
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   I7
CONECT      I7     1 C6
CONECT      C8     3 C4   N9   H8
CONECT      N9     2 C8   N10
CONECT      N10    3 C3   N9  HN10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     HN10    1 N10
END   
HET    8NY             15
HETNAM     8NY 5-iodanyl-1H-indazole
FORMUL      8NY    C7 H5 I1 N2

RESIDUE   8NZ     19
CONECT      C2     3 C3   O1   O2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   N    H1
CONECT      C5     3 C6   C10  N
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   BR   C9
CONECT      O1     2 C2   H4
CONECT      BR     1 C8
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C3   C5   C9
CONECT      N      3 C4   C5   H6
CONECT      O2     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 O1
CONECT      H5     1 C9
CONECT      H6     1 N
END   
HET    8NZ             19
HETNAM     8NZ 5-bromanyl-1~{H}-indole-3-carboxylic acid
FORMUL      8NZ    C9 H6 Br1 N1 O2

RESIDUE   8O0     47
CONECT      C10    4 C15  C09  C11  H1
CONECT      C13    4 C12  C14  C16  C19
CONECT      C15    4 C10  C14  H2   H3
CONECT      C17    4 C11  H4   H5   H6
CONECT      C20    3 C16  H7   H8
CONECT      C21    1 N02
CONECT      C01    3 C02  C06  H12
CONECT      C02    3 C01  C03  H13
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C03  C05  N01
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  C11
CONECT      C07    3 C08  N01  H15
CONECT      C08    3 C05  C07  C09
CONECT      C09    4 C10  C08  C12  H16
CONECT      C11    4 C10  C17  C06  C18
CONECT      C12    4 C13  C09  N02  H17
CONECT      C14    4 C13  C15 CL01  H18
CONECT      C16    3 C13  C20  H19
CONECT      C18    4 C11  H20  H21  H22
CONECT      C19    4 C13  H23  H24  H25
CONECT      N01    3 C04  C07  H26
CONECT      N02    2 C21  C12
CONECT     CL01    1 C14
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H12    1 C01
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C07
CONECT      H16    1 C09
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N01
END   
HET    8O0             47
HETNAM     8O0 Hapalindole A
FORMUL      8O0    C21 H23 Cl1 N2

RESIDUE   8O1     50
CONECT      C4     3 C7   C9   H4
CONECT      C5     3 C3   N21  H5
CONECT      C6     3 C10  C3   C12
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C1   N23
CONECT      C10    3 C6   C13  N21
CONECT      C13    3 C10  N22  O24
CONECT      C15    4 C14  C16 H152 H151
CONECT      C17    4 C20 H173 H172 H171
CONECT      C20    4 C17  S27 H201 H202
CONECT      C1     3 C8   C2   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C5   C6   H3
CONECT      C9     3 C4   C2   S27
CONECT      C11    3 C12  N22  H11
CONECT      C12    3 C6   C7   C11
CONECT      C14    4 C15  C16 H142 H141
CONECT      C16    4 C15  C14  C19  H16
CONECT      C18    4 N22 H183 H181 H182
CONECT      C19    4 C16  N23 H191 H192
CONECT      N21    3 C5   C10  H21
CONECT      N22    3 C13  C11  C18
CONECT      N23    3 C8   C19  H23
CONECT      O24    1 C13
CONECT      O25    1 S27
CONECT      O26    1 S27
CONECT      S27    4 C20  C9   O25  O26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H173    1 C17
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    8O1             50
HETNAM     8O1 4-{2-[(cyclopropylmethyl)amino]-5-(ethylsulfonyl)phenyl
HETNAM   2 8O1 }-6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
FORMUL      8O1    C20 H23 N3 O3 S1

RESIDUE   8O3     38
CONECT      C10    3 C09  N11  O12
CONECT      C13    4 N11  C14 H132 H131
CONECT      C17    4 N11  C16 H171 H172
CONECT      C01    3 C02  C06  F21
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  F22
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  F20
CONECT      C07    4 C04  C08 H071 H072
CONECT      C08    4 C07  C09  N19  H1
CONECT      C09    4 C10  C08 H092 H091
CONECT      N11    3 C10  C13  C17
CONECT      O12    1 C10
CONECT      C14    3 C13  N15  O18
CONECT      N15    3 C14  C16  H2
CONECT      C16    4 C17  N15 H161 H162
CONECT      O18    1 C14
CONECT      N19    3 C08  H3   H4
CONECT      F20    1 C06
CONECT      F21    1 C01
CONECT      F22    1 C03
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H1     1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT      H2     1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 N19
CONECT      H4     1 N19
END   
HET    8O3             38
HETNAM     8O3 (R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pipera
HETNAM   2 8O3 zin-2-one
FORMUL      8O3    C14 H16 F3 N3 O2

RESIDUE   8O4     51
CONECT      C4     3 C7   N22  H4
CONECT      C5     3 C3   C9   C12
CONECT      C6     3 C7   C10  C12
CONECT      C7     3 C4   C6   C14
CONECT      C8     3 C20  C1   C3
CONECT      C10    3 C6   C13  N22
CONECT      C13    3 C10  N24  O25
CONECT      C15    4 C17  C16 H151 H152
CONECT      C17    4 C15  C21  C16  H17
CONECT      C20    4 C8   S28  H7   H8
CONECT      C21    4 C17  N23 H211 H212
CONECT      C1     3 C8   C2   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C5   C8   H3
CONECT      C9     3 C5   C2   N23
CONECT      C11    3 C12  N24  H11
CONECT      C12    3 C5   C6   C11
CONECT      C14    4 C7   N23 H142 H141
CONECT      C16    4 C15  C17 H162 H161
CONECT      C18    4 N24 H183 H181 H182
CONECT      C19    4 S28  H9   H10  H12
CONECT      N22    3 C4   C10  H22
CONECT      N23    3 C21  C9   C14
CONECT      N24    3 C13  C11  C18
CONECT      O25    1 C13
CONECT      O26    1 S28
CONECT      O27    1 S28
CONECT      S28    4 C20  C19  O26  O27
CONECT      H4     1 C4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 N22
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H12    1 C19
END   
HET    8O4             51
HETNAM     8O4 7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)meth
HETNAM   2 8O4 yl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azul
HETNAM   3 8O4 en-3-one
FORMUL      8O4    C21 H23 N3 O3 S1

RESIDUE   8O5     75
CONECT      C10    3 C12  C08  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N18
CONECT      C03    3 C02  C05  H2
CONECT      C05    3 C03  C07  H3
CONECT      C07    3 C05  C16  C08
CONECT      C16    3 C07  C14  H4
CONECT      C14    3 C16  C12  H5
CONECT      C12    3 C10  C14  H6
CONECT      C08    3 C10  C07  H7
CONECT      N18    3 C02  C20  H8
CONECT      C20    4 N18  C22  C36  H9
CONECT      C22    4 C20  C25  H10  H11
CONECT      C25    4 C22  C26  C34  H12
CONECT      C26    4 C25  C34  H13  H14
CONECT      C34    4 C25  C26  H15  H16
CONECT      C36    3 C20  O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36  C40  H17
CONECT      C40    4 N38  C42  C57  H18
CONECT      C42    4 C40  C45  H19  H20
CONECT      C45    4 C42  C47  C54  H21
CONECT      C47    3 C45  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47  C51  H22
CONECT      C51    4 N49  C54  H23  H24
CONECT      C54    4 C45  C51  H25  H26
CONECT      C57    4 C40  O58  C66  H27
CONECT      O58    2 C57  H28
CONECT      C66    3 C57  O67  N68
CONECT      O67    1 C66
CONECT      N68    3 C66  C70  H29
CONECT      C70    4 N68  C73  H30  H31
CONECT      C73    3 C70  C74  C76
CONECT      C74    3 C73  C82  H32
CONECT      C76    3 C73  C78  H33
CONECT      C78    3 C76  C80  H34
CONECT      C80    3 C78  C82  H35
CONECT      C82    3 C74  C80  H36
CONECT      H1     1 C10
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C16
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 C08
CONECT      H8     1 N18
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 N38
CONECT      H18    1 C40
CONECT      H19    1 C42
CONECT      H20    1 C42
CONECT      H21    1 C45
CONECT      H22    1 N49
CONECT      H23    1 C51
CONECT      H24    1 C51
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C57
CONECT      H28    1 O58
CONECT      H29    1 N68
CONECT      H30    1 C70
CONECT      H31    1 C70
CONECT      H32    1 C74
CONECT      H33    1 C76
CONECT      H34    1 C78
CONECT      H35    1 C80
CONECT      H36    1 C82
END   
HET    8O5             75
HETNAM     8O5 (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-ph
HETNAM   2 8O5 enylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(
HETNAM   3 8O5 3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmeth
HETNAM   4 8O5 yl)butanamide
FORMUL      8O5    C30 H36 N4 O5

RESIDUE   8O7     55
CONECT      C1     4 N1   C2   H1   H2
CONECT      N1     3 C1   H3   H4
CONECT      C2     4 C1   N3   H6   H7
CONECT      N3     3 C2   S4   H8
CONECT      S4     4 N3   O5   O6   C7
CONECT      O5     1 S4
CONECT      O6     1 S4
CONECT      C7     3 S4   C8   C12
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  H16
CONECT      C19    4 C16  S20  H17  H18
CONECT      S20    2 C19  C21
CONECT      C21    3 S20  N22  N26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C30
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  N26  O27
CONECT      N26    3 C21  C25  H5
CONECT      O27    1 C25
CONECT      C28    4 C24  C29  H19  H22
CONECT      C29    4 C28  C30  H20  H23
CONECT      C30    4 C23  C29  H21  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N3
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H5     1 N26
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C30
END   
HET    8O7             55
HETSYN     8O7 N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cycl
HETSYN   2 8O7 openta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]
HETSYN   3 8O7 -4-sulfon amide
HETNAM     8O7 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cycl
HETNAM   2 8O7 openta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-
HETNAM   3 8O7 sulfonami de
FORMUL      8O7    C22 H24 N4 O3 S2

RESIDUE   8O8     49
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     3 C1   C10  C3
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   N1   H5
CONECT      C8     3 C9   N1   H6
CONECT      C9     3 C8   C10  H7
CONECT      C11    3 C12  O    N
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C17    3 C12  C18  C16
CONECT      C18    4 C17  C19  C21  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C21    4 C18  N2   H14  H15
CONECT      O      1 C11
CONECT      N2     3 C21  C20  H16
CONECT      C20    4 C19  N2   H18  H19
CONECT      C16    3 C15  C17  H20
CONECT      N      3 C1   C11  C
CONECT      C      4 N    H21  H22  H23
CONECT      C10    3 C2   C6   C9
CONECT      N1     2 C7   C8
CONECT      C3     3 C2   C4   H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 N2
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C16
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C3
END   
HET    8O8             49
HETNAM     8O8 ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-py
HETNAM   2 8O8 rrolidin-3-yl]benzamide
FORMUL      8O8    C22 H23 N3 O1

RESIDUE   8O9     18
CONECT      C02    4 C03  C07  O01  H1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C04  N06  H6   H7
CONECT      C07    4 C02  N06  H8   H9
CONECT      N06    3 C05  C07  H10
CONECT      O01    2 C02  H12
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 N06
CONECT      H12    1 O01
END   
HET    8O9             18
HETSYN     8O9 (S)-3-Hydroxypiperidine
HETNAM     8O9 (3S)-piperidin-3-ol
FORMUL      8O9    C5 H11 N O

RESIDUE   8OA     62
CONECT      O4     1 C3
CONECT      C3     3 O4   N5   C4
CONECT      N5     3 C3   C6   H1
CONECT      C6     4 N5   H2   H3   H4
CONECT      C4     4 C3   C7   N8   H5
CONECT      C7     4 C4   C10  C8   H6
CONECT      C10    4 C7   H7   H8   H9
CONECT      C8     4 C7   H10  H11  H12
CONECT      N8     3 C4   C9   H13
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   O15  C12
CONECT      O15    2 C11  C14
CONECT      C14    3 O15  C13  C16
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C11  C13  H15
CONECT      C16    3 C14  C21  C17
CONECT      C21    3 C16  C20  H16
CONECT      C20    3 C21  C19  H17
CONECT      C19    3 C20  C18  C22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H19
CONECT      C22    4 C19  S23  H20  H21
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  N29  N25
CONECT      N29    3 C24  C28  H25
CONECT      C28    3 N29  O39  C27
CONECT      O39    1 C28
CONECT      C27    3 C28  C36  C26
CONECT      C36    4 C27  C37  H22  H26
CONECT      C37    4 C36  C38  H23  H27
CONECT      C38    4 C37  C26  H24  H28
CONECT      C26    3 C27  C38  N25
CONECT      N25    2 C24  C26
CONECT      H1     1 N5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 N8
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 N29
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C38
END   
HET    8OA             62
HETNAM     8OA (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(
HETNAM   2 8OA ((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-
HETNAM   3 8OA yl)thio)methyl)phenyl)furan-2-carboxamide
FORMUL      8OA    C25 H28 N4 O4 S1

RESIDUE   8OB     23
CONECT      N      2 C1   C8
CONECT      C      3 C1   C10  CL
CONECT      O      2 C1   C2
CONECT      C1     3 N    C    O
CONECT      C10    3 C    C9   H6
CONECT      C2     3 O    C3   C7
CONECT      C3     3 C2   C4   H
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 N    C9   H5
CONECT      C9     3 C10  C8   CL1
CONECT      O1     2 C5   H2
CONECT      CL     1 C
CONECT      CL1    1 C9
CONECT      H6     1 C10
CONECT      H      1 C3
CONECT      H1     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H2     1 O1
END   
HET    8OB             23
HETNAM     8OB 4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol
FORMUL      8OB    C11 H7 Cl2 N1 O2

RESIDUE   8OC     60
CONECT      C10    4 C12  C09  O11  H1
CONECT      C12    4 C10  C13  C21  C23
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      C03    3 C04  C34  O02
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  C33
CONECT      C07    4 C06  N08  H11  H12
CONECT      C09    4 C10  N08  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  F18
CONECT      C19    3 C17  C20  H17
CONECT      C20    3 C14  C19  H18
CONECT      C21    3 C12  N08  O22
CONECT      C23    3 C12  C24  C28
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  S29
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C23  C27  H22
CONECT      C30    4 S29  H23  H24  H25
CONECT      C33    3 C06  C34  H26
CONECT      C34    3 C03  C33  H27
CONECT      F18    1 C17
CONECT      N08    3 C07  C09  C21
CONECT      O02    2 C01  C03
CONECT      O11    2 C10  H28
CONECT      O22    1 C21
CONECT      O31    1 S29
CONECT      O32    1 S29
CONECT      S29    4 C26  C30  O31  O32
CONECT      H1     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 O11
END   
HET    8OC             60
HETNAM     8OC (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)
HETNAM   2 8OC methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidi
HETNAM   3 8OC n-2-one
FORMUL      8OC    C26 H26 F N O5 S

RESIDUE   8OD     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8OD             43
HETNAM     8OD [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih
HETNAM   2 8OD ydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
FORMUL      8OD    C10 H15 N5 O11 P2

RESIDUE   8OE     24
CONECT      C02    3 C03  C07  N01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  O08
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06 H071
CONECT      C09    3 C15  N10  O08
CONECT      C11    3 C12  N10 H111
CONECT      C12    3 C11  C14  CL1
CONECT      C14    3 C12  C15 H141
CONECT      C15    3 C09  C14  CL2
CONECT      N01    3 C02 H012 H011
CONECT      N10    2 C09  C11
CONECT      O08    2 C05  C09
CONECT      CL1    1 C12
CONECT      CL2    1 C15
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H012    1 N01
CONECT     H011    1 N01
END   
HET    8OE             24
HETNAM     8OE 4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline
FORMUL      8OE    C11 H8 Cl2 N2 O1

RESIDUE   8OF     33
CONECT      C9     3 C12  C4   H1
CONECT      C12    3 C9   C8   H2
CONECT      C4     3 C9   C1   H3
CONECT      C8     3 C12  C3   H4
CONECT      C13    3 C15  C10  H5
CONECT      C14    3 C16  C10  H6
CONECT      C15    3 C13  C17  H7
CONECT      C16    3 C14  C17  H8
CONECT      C6     3 C11  C2   H9
CONECT      C11    3 C6   N7   H10
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C8   C1   N7
CONECT      C10    3 C13  C14  N5
CONECT      C2     3 C6   C1   N5
CONECT      C17    3 C15  C16  O18
CONECT      C19    4 O18  H11  H12  H13
CONECT      N7     2 C11  C3
CONECT      N5     3 C10  C2   H14
CONECT      O18    2 C17  C19
CONECT      H1     1 C9
CONECT      H2     1 C12
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C6
CONECT      H10    1 C11
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N5
END   
HET    8OF             33
HETNAM     8OF N-(4-methoxyphenyl)quinolin-4-amine
FORMUL      8OF    C16 H14 N2 O1

RESIDUE   8OG     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    8OG             38
HETSYN     8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
HETNAM     8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      8OG    C10 H14 N5 O8 P1

RESIDUE   8OH     40
CONECT      C4     3 C5   N3   NAR
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   CAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAM    3 CAN  CAK  H1
CONECT      CAN    3 CAM  CAO  H2
CONECT      CAO    3 CAN  CAP  H3
CONECT      CAP    3 CAO  CAQ  H4
CONECT      CAQ    3 CAP  CAK  H5
CONECT      CAK    3 CAM  CAQ  C2
CONECT      C2     3 N1   N3   CAK
CONECT      CAC    3 C6   CAB  H6
CONECT      CAB    3 CAC  NAL  CAA
CONECT      NAL    3 CAB  H7   H8
CONECT      CAA    3 CAB  CAF  H9
CONECT      CAF    3 C5   CAA  H10
CONECT      NAR    3 C4   CAS  H11
CONECT      CAS    4 NAR  CAT  H12  H13
CONECT      CAT    3 CAS  SAX  CAU
CONECT      SAX    2 CAT  CAW
CONECT      CAW    3 SAX  CAV  H14
CONECT      CAV    3 CAW  CAU  H15
CONECT      CAU    3 CAT  CAV  H16
CONECT      H1     1 CAM
CONECT      H2     1 CAN
CONECT      H3     1 CAO
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 CAC
CONECT      H7     1 NAL
CONECT      H8     1 NAL
CONECT      H9     1 CAA
CONECT      H10    1 CAF
CONECT      H11    1 NAR
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAW
CONECT      H15    1 CAV
CONECT      H16    1 CAU
END   
HET    8OH             40
HETNAM     8OH 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-dia
HETNAM   2 8OH mine
FORMUL      8OH    C19 H16 N4 S1

RESIDUE   8OJ     62
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     3 C1   C2   H4
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N8   H5
CONECT      C5     4 C4   C6   C7   H6
CONECT      C6     4 C5   H7   H8   H9
CONECT      C7     4 C5   H10  H11  H12
CONECT      N8     3 C4   C9   H13
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  O15
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C11  C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C16  C20  H19
CONECT      C22    4 C19  S23  H20  H21
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  N25  N29
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C38
CONECT      C27    3 C26  C28  C36
CONECT      C28    3 C27  N29  O39
CONECT      N29    3 C24  C28  H25
CONECT      C36    4 C27  C37  H22  H26
CONECT      C37    4 C36  C38  H23  H27
CONECT      C38    4 C26  C37  H24  H28
CONECT      O39    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 N8
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 N29
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C38
END   
HET    8OJ             62
HETNAM     8OJ (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(
HETNAM   2 8OJ ((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-
HETNAM   3 8OJ yl)thio)methyl)phenyl)furan-2-carboxamide
FORMUL      8OJ    C25 H28 N4 O4 S1

RESIDUE   8OK     59
CONECT      C4     3 C5   N3   CAX
CONECT      C5     3 C4   C6   CBA
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAM    4 CAN  NAA  H1   H2
CONECT      CAN    4 CAM  OBF  H3   H4
CONECT      OBF    2 CAN  CAO
CONECT      CAO    4 OBF  CAP  H5   H6
CONECT      CAP    4 CAO  NAA  H7   H8
CONECT      NAA    3 CAM  CAP  CAS
CONECT      CAS    3 NAA  CAT  CAR
CONECT      CAT    3 CAS  CAF  H9
CONECT      CAF    3 CAT  CAU  H10
CONECT      CAR    3 CAS  CAQ  H11
CONECT      CAQ    3 CAR  CAU  H12
CONECT      CAU    3 CAF  CAQ  C2
CONECT      C2     3 N1   N3   CAU
CONECT      CAX    3 C4   CAY  H13
CONECT      CAY    3 CAX  NAC  CAZ
CONECT      NAC    3 CAY  H14  H15
CONECT      CAZ    3 CAY  CBA  H16
CONECT      CBA    3 C5   CAZ  H17
CONECT      NAB    3 C6   CAW  H18
CONECT      CAW    4 NAB  CAV  H19  H20
CONECT      CAV    4 CAW  CAL  H21  H22
CONECT      CAL    3 CAV  CAG  CAK
CONECT      CAG    3 CAL  CAH  H23
CONECT      CAH    3 CAG  CAI  H24
CONECT      CAI    3 CAH  CAJ  H25
CONECT      CAJ    3 CAI  CAK  H26
CONECT      CAK    3 CAL  CAJ  H27
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAT
CONECT      H10    1 CAF
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAX
CONECT      H14    1 NAC
CONECT      H15    1 NAC
CONECT      H16    1 CAZ
CONECT      H17    1 CBA
CONECT      H18    1 NAB
CONECT      H19    1 CAW
CONECT      H20    1 CAW
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CAG
CONECT      H24    1 CAH
CONECT      H25    1 CAI
CONECT      H26    1 CAJ
CONECT      H27    1 CAK
END   
HET    8OK             59
HETNAM     8OK 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazo
HETNAM   2 8OK line-4,7-diamine
FORMUL      8OK    C26 H27 N5 O1

RESIDUE   8OL     54
CONECT      C10    3 C09  N11  O12
CONECT      C13    4 N11  C14  C23 H131
CONECT      C17    4 N11  C16 H171 H172
CONECT      C26    4 C25  H1   H2   H3
CONECT      C28    4 C25  H4   H5   H6
CONECT      C01    3 C02  C06  F21
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  F22
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  F20
CONECT      C07    4 C04  C08 H072 H071
CONECT      C08    4 C07  C09  N19  H7
CONECT      C09    4 C10  C08 H091 H092
CONECT      N11    3 C10  C13  C17
CONECT      O12    1 C10
CONECT      C14    3 C13  N15  O18
CONECT      N15    3 C14  C16  H8
CONECT      C16    4 C17  N15 H162 H161
CONECT      O18    1 C14
CONECT      N19    3 C08  H10  H9
CONECT      F20    1 C06
CONECT      F21    1 C01
CONECT      F22    1 C03
CONECT      C23    4 C13  O24 H232 H231
CONECT      O24    2 C23  C25
CONECT      C25    4 C26  C28  O24  C27
CONECT      C27    4 C25  H12  H13  H14
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT      H7     1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H8     1 N15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H10    1 N19
CONECT      H9     1 N19
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
END   
HET    8OL             54
HETNAM     8OL (S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3
HETNAM   2 8OL -(tert-butoxymethyl)piperazin-2-one
FORMUL      8OL    C19 H26 F3 N3 O3

RESIDUE   8OM     62
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C8     4 C5   S10  H3   H4
CONECT      C7     3 C6   C2   H5
CONECT      C6     3 C7   C5   H6
CONECT      C4     3 C5   C3   H7
CONECT      C2     3 C7   C11  C3
CONECT      C1     3 O2   O1   C21
CONECT      O2     2 C1   H8
CONECT      O1     1 C1
CONECT      C21    4 C1   C22  N18  H9
CONECT      C22    4 C21  C17  C9   H10
CONECT      C17    4 C22  H11  H12  H13
CONECT      C9     4 C22  H14  H15  H16
CONECT      N18    3 C21  S17  H17
CONECT      S17    4 N18  O19  O20  C14
CONECT      O19    1 S17
CONECT      O20    1 S17
CONECT      C14    3 C13  S17  C15
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C11  H19
CONECT      C11    3 C12  C2   C16
CONECT      C5     3 C8   C6   C4
CONECT      C3     3 C4   C2   H20
CONECT      S10    2 C8   C28
CONECT      C28    3 S10  N31  N29
CONECT      N31    2 C28  C34
CONECT      C34    3 N31  C37  C33
CONECT      C37    4 C34  C36  H21  H24
CONECT      C36    4 C37  C35  H22  H25
CONECT      C35    4 C36  C33  H23  H26
CONECT      C33    3 C34  C35  C32
CONECT      C32    3 C33  N29  O38
CONECT      N29    3 C28  C32  H27
CONECT      O38    1 C32
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 O2
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 N18
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C3
CONECT      H21    1 C37
CONECT      H22    1 C36
CONECT      H23    1 C35
CONECT      H24    1 C37
CONECT      H25    1 C36
CONECT      H26    1 C35
CONECT      H27    1 N29
END   
HET    8OM             62
HETNAM     8OM (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclo
HETNAM   2 8OM penta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-y
HETNAM   3 8OM lsulfonamido)butanoic acid
FORMUL      8OM    C25 H27 N3 O5 S2

RESIDUE   8ON     65
CONECT      C4     3 C5   N3   CAX
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 C5   N1   NAF
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAM    4 CAN  NAD  H1   H2
CONECT      CAN    4 CAM  NAE  H3   H4
CONECT      NAE    3 CAN  CAY  CAZ
CONECT      CAY    3 NAE  OBI  CAL
CONECT      OBI    1 CAY
CONECT      CAL    4 CAY  H5   H6   H7
CONECT      CAZ    4 NAE  CBD  H8   H9
CONECT      CBD    4 CAZ  NAD  H10  H11
CONECT      NAD    3 CAM  CBD  CAJ
CONECT      CAJ    3 NAD  CBE  CBB
CONECT      CBE    3 CAJ  CBA  H12
CONECT      CBA    3 CBE  CAO  H13
CONECT      CBB    3 CAJ  CBC  H14
CONECT      CBC    3 CBB  CAO  H15
CONECT      CAO    3 CBA  CBC  C2
CONECT      C2     3 N1   N3   CAO
CONECT      CAX    3 C4   CBG  H16
CONECT      CBG    3 CAX  NAC  CBH
CONECT      NAC    3 CBG  H17  H18
CONECT      CBH    3 CBG  CAK  H19
CONECT      CAK    3 C5   CBH  H20
CONECT      NAF    3 C6   CAR  H21
CONECT      CAR    4 NAF  CAG  H22  H23
CONECT      CAG    4 CAR  CAW  H24  H25
CONECT      CAW    3 CAG  CAV  CBF
CONECT      CAV    3 CAW  CAU  H26
CONECT      CAU    3 CAV  CAQ  H27
CONECT      CAQ    3 CAU  CAT  H28
CONECT      CAT    3 CAQ  CBF  H29
CONECT      CBF    3 CAW  CAT  H30
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CBE
CONECT      H13    1 CBA
CONECT      H14    1 CBB
CONECT      H15    1 CBC
CONECT      H16    1 CAX
CONECT      H17    1 NAC
CONECT      H18    1 NAC
CONECT      H19    1 CBH
CONECT      H20    1 CAK
CONECT      H21    1 NAF
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H24    1 CAG
CONECT      H25    1 CAG
CONECT      H26    1 CAV
CONECT      H27    1 CAU
CONECT      H28    1 CAQ
CONECT      H29    1 CAT
CONECT      H30    1 CBF
END   
HET    8ON             65
HETNAM     8ON 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl
HETNAM   2 8ON ]phenyl]piperazin-1-yl]ethanone
FORMUL      8ON    C28 H30 N6 O1

RESIDUE   8OP     38
CONECT      P      4 O1P  O2P  O3P  O50
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O50    2 P    C50
CONECT      C50    4 O50  C40  H50 H50A
CONECT      C40    4 C50  O40  C30  H40
CONECT      O40    2 C40  C10
CONECT      C30    4 C40  O30  C20  H30
CONECT      O30    2 C30 HO30
CONECT      C20    4 C30  O20  C10  H20
CONECT      O20    2 C20 HO20
CONECT      C10    4 O40  C20  N9   H10
CONECT      N9     3 C10  C8   C4
CONECT      C8     3 N9   O8   N7
CONECT      O8     1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    8OP             38
HETNAM     8OP [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih
HETNAM   2 8OP ydroxy-oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      8OP    C10 H14 N5 O8 P1

RESIDUE   8OQ     22
CONECT      O32    1 C31
CONECT      C31    3 O32  O6   C3
CONECT      O6     2 C31  H1
CONECT      C3     4 C31  O3   C4   C2
CONECT      O3     2 C3   H2
CONECT      C4     4 C3   C5   O4   H3
CONECT      C5     4 C4   H4   H5   H6
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   O1   C2   H7
CONECT      O1     2 C1   H8
CONECT      C2     4 C3   C1   H9   O2
CONECT      H1     1 O6
CONECT      H2     1 O3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 O1
CONECT      H9     1 C2
CONECT      O2     2 C2   H10
CONECT      H10    1 O2
END   
HET    8OQ             22
HETNAM     8OQ alpha-D-aceric acid
FORMUL      8OQ    C6 H10 O6

RESIDUE   8OR     54
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAY
CONECT      C6     3 C5   N1   NAR
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 SBD  H1   H2   H3
CONECT      SBD    4 CAA  OAD  OAE  CAV
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAV    3 SBD  CAI  CAH
CONECT      CAI    3 CAV  CAG  H4
CONECT      CAG    3 CAI  CAU  H5
CONECT      CAH    3 CAV  CAF  H6
CONECT      CAF    3 CAH  CAU  H7
CONECT      CAU    3 CAG  CAF  NAR
CONECT      NAR    3 C6   CAU  H8
CONECT      CAY    3 C5   OAC  NAT
CONECT      OAC    1 CAY
CONECT      NAT    3 CAY  CAO  H9
CONECT      CAO    3 NAT  CAJ  H10
CONECT      CAJ    3 C4   CAO  H11
CONECT      C2     3 N1   N3   NAS
CONECT      NAS    3 C2   CBC  H12
CONECT      CBC    4 NAS  CAN  CBB  H13
CONECT      CAN    4 CBC  CAL  H14  H15
CONECT      CAL    4 CAN  CAK  H16  H17
CONECT      CAK    4 CAL  CAM  H18  H19
CONECT      CAM    4 CAK  CBB  H20  H21
CONECT      CBB    4 CBC  CAM  NAB  H22
CONECT      NAB    3 CBB  H23  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAF
CONECT      H8     1 NAR
CONECT      H9     1 NAT
CONECT      H10    1 CAO
CONECT      H11    1 CAJ
CONECT      H12    1 NAS
CONECT      H13    1 CBC
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CBB
CONECT      H23    1 NAB
CONECT      H24    1 NAB
END   
HET    8OR             54
HETSYN     8OR (1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5
HETSYN   2 8OR ,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-
HETSYN   3 8OR 1-aminium
HETNAM     8OR 2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfo
HETNAM   2 8OR nylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one
FORMUL      8OR    C20 H24 N6 O3 S1

RESIDUE   8OS     47
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C4
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H2   H3
CONECT      N3     2 C2   C3
CONECT      C3     3 N3   C4   N5
CONECT      C4     3 C1   C3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   N5   H4
CONECT      N5     3 C3   C5   C6
CONECT      C6     4 N5   O2   C7   H5
CONECT      O2     2 C6   C9
CONECT      C7     4 C6   O3   C8   H6
CONECT      O3     2 C7   H7
CONECT      C8     4 C7   O4   C9   H8
CONECT      O4     2 C8   H9
CONECT      C9     4 O2   C8   C10  H10
CONECT      C10    4 C9   O5   H11  H12
CONECT      O5     2 C10  P1
CONECT      P1     4 O5   O6   O7   C11
CONECT      O6     2 P1   H13
CONECT      O7     1 P1
CONECT      C11    3 P1   N6   C13
CONECT      N6     3 C11  C12  H14
CONECT      C12    3 N6   N7   H15
CONECT      N7     2 C12  C13
CONECT      C13    3 C11  N7   C14
CONECT      C14    4 C13  H17  H18  H19
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 O3
CONECT      H8     1 C8
CONECT      H9     1 O4
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
xxCONECT      H13    1 O6
CONECT      H14    1 N6
CONECT      H15    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
END   
HET    8OS             47
HETNAM     8OS 5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]
HETNAM   2 8OS guanosine
FORMUL      8OS    C14 H18 N7 O7 P1

RESIDUE   8OT     43
CONECT      C4     3 C5   N3   NAD
CONECT      C5     3 C4   C6   CAJ
CONECT      C6     3 C5   N1   CAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAQ    3 CAR  CAM  H1
CONECT      CAR    3 CAQ  CAS  H2
CONECT      CAS    3 CAR  CAT  H3
CONECT      CAT    3 CAS  CAU  H4
CONECT      CAU    3 CAT  CAM  H5
CONECT      CAM    3 CAQ  CAU  C2
CONECT      C2     3 N1   N3   CAM
CONECT      CAG    3 C6   CAF  H6
CONECT      CAF    3 CAG  NAC  CAE
CONECT      NAC    3 CAF  H7   H8
CONECT      CAE    3 CAF  CAJ  H9
CONECT      CAJ    3 C5   CAE  H10
CONECT      NAD    3 C4   CAN  H11
CONECT      CAN    4 NAD  CAO  H12  H13
CONECT      CAO    4 CAN  CAP  H14  H15
CONECT      CAP    3 CAO  SAY  CAV
CONECT      SAY    2 CAP  CAX
CONECT      CAX    3 SAY  CAW  H16
CONECT      CAW    3 CAX  CAV  H17
CONECT      CAV    3 CAP  CAW  H18
CONECT      H1     1 CAQ
CONECT      H2     1 CAR
CONECT      H3     1 CAS
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAG
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H9     1 CAE
CONECT      H10    1 CAJ
CONECT      H11    1 NAD
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAX
CONECT      H17    1 CAW
CONECT      H18    1 CAV
END   
HET    8OT             43
HETNAM     8OT 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-di
HETNAM   2 8OT amine
FORMUL      8OT    C20 H18 N4 S1

RESIDUE   8OU     50
CONECT      C4     3 C5   N3   CAF
CONECT      C5     3 C4   C6   CAV
CONECT      C6     3 C5   N1   NAQ
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAL    4 CAJ  NBB  H1   H2
CONECT      CAJ    4 CAL  CBA  H3   H4
CONECT      CBA    4 CAJ  OAC  CAK  H5
CONECT      OAC    2 CBA  H6
CONECT      CAK    4 CBA  CAM  H7   H8
CONECT      CAM    4 CAK  NBB  H9   H10
CONECT      NBB    3 CAL  CAM  C2
CONECT      C2     3 N1   N3   NBB
CONECT      CAF    4 C4   CAD  H11  H12
CONECT      CAD    3 CAF  NAR  H13
CONECT      NAR    2 CAD  CAV
CONECT      CAV    3 C5   NAR  OAB
CONECT      OAB    1 CAV
CONECT      NAQ    3 C6   CAS  H14
CONECT      CAS    3 NAQ  CAI  CAE
CONECT      CAI    3 CAS  CAW  H15
CONECT      CAW    3 CAI  CAH  CAY
CONECT      CAH    3 CAW  NAN  H16
CONECT      NAN    2 CAH  NBC
CONECT      NBC    3 NAN  CAA  CAY
CONECT      CAA    4 NBC  H17  H18  H19
CONECT      CAY    3 CAW  NBC  CAG
CONECT      CAG    3 CAY  CAE  H20
CONECT      CAE    3 CAS  CAG  H21
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CBA
CONECT      H6     1 OAC
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAD
CONECT      H14    1 NAQ
CONECT      H15    1 CAI
CONECT      H16    1 CAH
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAG
CONECT      H21    1 CAE
END   
HET    8OU             50
HETSYN     8OU 2-(4-hydroxypiperidin-1-yl)-4-((1-methyl-1H-indazol-5-y
HETSYN   2 8OU l)amino)pyrido[4,3-d]pyrimidin-5(6H)-one
HETNAM     8OU 4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-
HETNAM   2 8OU 1-yl)-8H-pyrido[4,3-d]pyrimidin-5-one
FORMUL      8OU    C20 H21 N7 O2

RESIDUE   8OV     70
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H1
CONECT      C7     4 C5   F8   F9   F10
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C12  C16  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  H7   H8   H9
CONECT      C24    3 N23  C25  C29
CONECT      C26    3 C25  C27  H10
CONECT      C28    3 C27  C29  H11
CONECT      C2     3 N1   N3   N23
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT      N11    3 C4   C12  H12
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  N18
CONECT      N18    3 C16  C19  H14
CONECT      C19    3 C20  N18  O22
CONECT      O22    1 C19
CONECT      N23    3 C24  C2   H15
CONECT      C25    3 C24  C26  O39
CONECT      C27    3 C26  C28  N30
CONECT      C29    3 C24  C28  H16
CONECT      N30    3 C27  C31  C35
CONECT      C31    4 N30  C32  H17  H18
CONECT      C32    4 C31  N33  H19  H20
CONECT      N33    3 C32  C34  C36
CONECT      C34    4 N33  C35  H21  H22
CONECT      C35    4 N30  C34  H23  H24
CONECT      C36    3 N33  O37  C38
CONECT      O37    1 C36
CONECT      C38    4 C36  H25  H26  H27
CONECT      O39    2 C25  C40
CONECT      C40    4 O39  H28  H29  H30
CONECT      H1     1 C6
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 N11
CONECT      H13    1 C14
CONECT      H14    1 N18
CONECT      H15    1 N23
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C40
CONECT      H29    1 C40
CONECT      H30    1 C40
END   
HET    8OV             70
HETNAM     8OV N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]a
HETNAM   2 8OV mino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)pr
HETNAM   3 8OV opanamide
FORMUL      8OV    C27 H30 F3 N7 O3

RESIDUE   8OW     43
CONECT      C4     3 C5   N3   NAL
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   CAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAU    3 CAV  CAT  H1
CONECT      CAV    3 CAU  CAW  H2
CONECT      CAW    3 CAV  FAZ  CAX
CONECT      FAZ    1 CAW
CONECT      CAX    3 CAW  CAY  H3
CONECT      CAY    3 CAX  CAT  H4
CONECT      CAT    3 CAU  CAY  CAN
CONECT      CAN    4 CAT  NAL  H5   H6
CONECT      NAL    3 C4   CAN  H7
CONECT      CAF    3 C5   CAA  H8
CONECT      CAA    3 CAF  CAB  H9
CONECT      CAB    3 CAA  NAM  CAC
CONECT      NAM    3 CAB  H10  H11
CONECT      CAC    3 C6   CAB  H12
CONECT      C2     3 N1   N3   CAK
CONECT      CAK    3 C2   CAO  CAS
CONECT      CAO    3 CAK  CAP  H13
CONECT      CAP    3 CAO  CAQ  H14
CONECT      CAQ    3 CAP  CAR  H15
CONECT      CAR    3 CAQ  CAS  H16
CONECT      CAS    3 CAK  CAR  H17
CONECT      H1     1 CAU
CONECT      H2     1 CAV
CONECT      H3     1 CAX
CONECT      H4     1 CAY
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 NAL
CONECT      H8     1 CAF
CONECT      H9     1 CAA
CONECT      H10    1 NAM
CONECT      H11    1 NAM
CONECT      H12    1 CAC
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAS
END   
HET    8OW             43
HETNAM     8OW ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7
HETNAM   2 8OW -diamine
FORMUL      8OW    C21 H17 F1 N4

RESIDUE   8OX     33
CONECT      O50    2 C50 HO50
CONECT      C50    4 O50  C40  H50 H50A
CONECT      C40    4 C50  O40  C30  H40
CONECT      O40    2 C40  C10
CONECT      C30    4 C40  O30  C20  H30
CONECT      O30    2 C30 HO30
CONECT      C20    4 C30  O20  C10  H20
CONECT      O20    2 C20 HO20
CONECT      C10    4 O40  C20  N9   H10
CONECT      N9     3 C10  C8   C4
CONECT      C8     3 N9   O8   N7
CONECT      O8     1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO50    1 O50
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    8OX             33
HETSYN     8OX 8-oxoadenosine
HETNAM     8OX 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
HETNAM   2 8OX l)oxolan-2-yl]-7H-purin-8-one
FORMUL      8OX    C10 H13 N5 O5

RESIDUE   8OY     59
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N16
CONECT      C03    3 C02  N04  C15
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C13
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08  C12 H071
CONECT      C08    4 C07  C09 H082 H081
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C07  C11 H122 H121
CONECT      C13    3 C05  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C03  C14 H151
CONECT      N16    3 C02  C17 H161
CONECT      C17    3 N16  C18  C25
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H1
CONECT      C24    3 C20  C25 H241
CONECT      C25    3 C17  C24  N26
CONECT      N26    3 C25  C27 H261
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C27  C31 H321
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 N16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H1     1 O23
CONECT     H241    1 C24
CONECT     H261    1 N26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    8OY             59
HETNAM     8OY 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(p
HETNAM   2 8OY henylamino)benzoic acid
FORMUL      8OY    C26 H27 N3 O3

RESIDUE   8OZ     19
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   H4
CONECT      C8     3 O    C1   O1
CONECT      C      3 C1   H5   H6
CONECT      O      2 C8   H7
CONECT      C1     3 C8   C    C2
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H8
CONECT      O1     1 C8
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 O
CONECT      H8     1 C3
END   
HET    8OZ             19
HETNAM     8OZ 2-Phenylacrylic acid
FORMUL      8OZ    C9 H8 O2

RESIDUE   8P0     26
CONECT      C01    3 C02  C14 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11  C16
CONECT      C11    3 C06  C10  C12
CONECT      C12    3 C03  C11  C13
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C01  C13 H141
CONECT      C15    3 C13  C16 H151
CONECT      C16    3 C10  C15 H161
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
END   
HET    8P0             26
HETNAM     8P0 pyrene
FORMUL      8P0    C16 H10

RESIDUE   8P1     23
CONECT      N1     3 C7   H1   H2
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   C9   H5
CONECT      C10    4 C1   C9   H6   H7
CONECT      C1     4 C10  C2   H8   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     3 C4   C2   O1
CONECT      C9     3 C4   C8   C10
CONECT      O1     1 C3
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
END   
HET    8P1             23
HETNAM     8P1 6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one
FORMUL      8P1    C10 H11 N1 O1

RESIDUE   8P2     24
CONECT      N1     2 CAH  N2
CONECT      OAE    2 CAC  H4
CONECT      CAC    4 OAE  CAK  CAD  H5
CONECT      CAK    4 CAC  OAF  CAJ  H6
CONECT      OAF    2 CAK  H7
CONECT      CAJ    4 CAK  OAG  CAB  H8
CONECT      OAG    2 CAJ  H9
CONECT      CAB    4 CAJ  OAI  CAA  H10
CONECT      OAI    2 CAB  CAA
CONECT      CAA    4 CAB  OAI  CAD  H11
CONECT      CAD    4 CAC  CAA  CAH  H12
CONECT      CAH    4 N1   CAD  H13  H14
CONECT      H4     1 OAE
CONECT      H5     1 CAC
CONECT      H6     1 CAK
CONECT      H7     1 OAF
CONECT      H8     1 CAJ
CONECT      H9     1 OAG
CONECT      H10    1 CAB
CONECT      H11    1 CAA
CONECT      H12    1 CAD
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      N2     1 N1
END   
HET    8P2             24
HETNAM     8P2 [(1~{R},2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxida
HETNAM   2 8P2 nyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanediazonium
FORMUL      8P2    C7 H11 N2 O4 1+

RESIDUE   8P3     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C13  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO20    1 O20
END   
HET    8P3             33
HETNAM     8P3 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
FORMUL      8P3    C16 H13 N1 O3

RESIDUE   8P4     18
CONECT      N1     3 C6   C7   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   N2   S1
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   F1
CONECT      N2     3 C7   H6   H7
CONECT      S1     1 C7
CONECT      F1     1 C3
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N2
CONECT      H7     1 N2
END   
HET    8P4             18
HETNAM     8P4 1-(4-fluorophenyl)thiourea
FORMUL      8P4    C7 H7 F1 N2 S1

RESIDUE   8P5     45
CONECT      O3     2 C3   H1
CONECT      C4     4 C5   O4   C3   H2
CONECT      C5     4 C4   C6   C7   H3
CONECT      O4     2 C4   H4
CONECT      C6     4 C5   O6   H5   H6
CONECT      N1     2 N17  H24
CONECT      C7     4 C5   C8   C1   H8
CONECT      C8     4 C7   C9   C1   H9
CONECT      C9     3 C8   O10  N11
CONECT      O6     2 C6   H10
CONECT      C12    4 C13  N11  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  N16  H17  H18
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H19
CONECT      N16    2 C15  N17
CONECT      N17    2 N1   N16
CONECT      C1     4 C7   C8   C2   H20
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   H22
CONECT      C3     4 O3   C4   C2   H23
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 O4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 O6
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 N11
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 O2
CONECT      H23    1 C3
CONECT      H24    1 N1
END   
HET    8P5             45
HETNAM     8P5 azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7
HETNAM   2 8P5 ~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[
HETNAM   3 8P5 4.1.0]heptanyl]carbonylamino]butylimino]azanium
FORMUL      8P5    C13 H23 N4 O5 1+

RESIDUE   8P6     47
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C11  C13  C9   H2
CONECT      C11    4 C10  C12  C16  H3
CONECT      C12    4 C11  C18  C19  C6
CONECT      C13    4 C10  C14  N25  H4
CONECT      C14    4 C13  C15  C17  C21
CONECT      C15    4 C14  C16  H5   H6
CONECT      C16    4 C11  C15  H7   H8
CONECT      C17    3 C14  C23  H9
CONECT      C18    4 C12  H10  H11  H12
CONECT      C19    4 C12  H13  H14  H15
CONECT      C2     3 C1   C3   H16
CONECT      C21    4 C14  H17  H18  H19
CONECT      C23    3 C17  H20  H21
CONECT      C26    1 N25
CONECT      C3     3 C2   C4   H25
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C12  C5
CONECT      C8     3 C9   N7   H26
CONECT      C9     3 C10  C5   C8
CONECT      N25    2 C13  C26
CONECT      N7     3 C4   C8   H29
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C2
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H25    1 C3
CONECT      H26    1 C8
CONECT      H29    1 N7
END   
HET    8P6             47
HETNAM     8P6 Hapalindole U
FORMUL      8P6    C21 H24 N2

RESIDUE   8P7     18
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C3   N2
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 N1   C1   N2
CONECT      C3     3 N1   C4   C8
CONECT      N2     2 C8   C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
END   
HET    8P7             18
HETNAM     8P7 2-methyl-1~{H}-benzimidazole
FORMUL      8P7    C8 H8 N2

RESIDUE   8P8     17
CONECT      S4A    3 FE1  FE3  FE4
CONECT      FE1    3 S4A  S2A  S1A
CONECT      FE3    4 S4A  S5A  S2A  C1
CONECT      S5A    2 FE3  FE7
CONECT      S2A    3 FE1  FE3  FE2
CONECT      FE4    3 S4A  C1   S1A
CONECT      FE5    3 C1   S4B  S1B
CONECT      S4B    3 FE5  FE7  V1
CONECT      S1A    3 FE1  FE4  FE2
CONECT      FE2    4 S2A  C1   S1A  S2B
CONECT      FE6    4 C1   S2B  S3B  S1B
CONECT      FE7    4 S5A  C1   S4B  S3B
CONECT      S2B    2 FE2  FE6
CONECT      S3B    3 FE6  FE7  V1
CONECT      S1B    3 FE5  FE6  V1
CONECT      V1     3 S4B  S3B  S1B
END   
HET    8P8             17
HETNAM     8P8 C Fe7 S8 V
FORMUL      8P8    C1 Fe7 S8 V1 4-

RESIDUE   8P9     40
CONECT      CAM    4 OAL  H1   H2   H3
CONECT      OAL    2 CAM  CAB
CONECT      CAB    3 OAL  CAC  CAA
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    2 CAD  NAH
CONECT      NAH    2 OAG  CAI
CONECT      CAI    3 NAH  CAJ  CAE
CONECT      CAJ    4 CAI  H5   H6   H7
CONECT      CAE    3 CAD  CAI  CAF
CONECT      CAF    3 CAE  CAA  H8
CONECT      CAA    3 CAB  CAF  NAK
CONECT      NAK    3 CAA  SAN  H9
CONECT      SAN    4 NAK  OAO  OAP  CAQ
CONECT      OAO    1 SAN
CONECT      OAP    1 SAN
CONECT      CAQ    3 SAN  CAV  CAR
CONECT      CAV    3 CAQ  CAU  H10
CONECT      CAU    3 CAV CLAY  CAT
CONECT     CLAY    1 CAU
CONECT      CAT    3 CAU  CAS  H11
CONECT      CAS    3 CAT  CAR  H12
CONECT      CAR    3 CAQ  CAS  OAW
CONECT      OAW    2 CAR  CAX
CONECT      CAX    4 OAW  H13  H14  H15
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAC
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAF
CONECT      H9     1 NAK
CONECT      H10    1 CAV
CONECT      H11    1 CAT
CONECT      H12    1 CAS
CONECT      H13    1 CAX
CONECT      H14    1 CAX
CONECT      H15    1 CAX
END   
HET    8P9             40
HETNAM     8P9 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxa
HETNAM   2 8P9 zol-5-yl)benzenesulfonamide
FORMUL      8P9    C16 H15 Cl1 N2 O5 S1

RESIDUE   8PA     62
CONECT      C1I    3 C1G  C1N  H1I
CONECT      C1G    3 C1I  C1H  H1G
CONECT      C1H    3 C1G  N1K  H1H
CONECT      N1K    2 C1H  C1J
CONECT      C1J    3 N1K  C1N  H1J
CONECT      C1N    3 C1I  C1J  C1F
CONECT      C1F    3 C1N  C1E  H1F
CONECT      C1E    3 C1F  C1M  H1E
CONECT      C1M    4 C1E  O1D  C1Q  H25
CONECT      O1D    2 C1M  H26
CONECT      C1Q    3 C1M  S1   N3
CONECT      S1     2 C1Q  C5
CONECT      C5     3 S1   C6   C4
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   P1A
CONECT      P1A    4 O7   O2A  O1A  O3A
CONECT      O2A    2 P1A HO2A
CONECT      O1A    1 P1A
CONECT      O3A    2 P1A  P1B
CONECT      P1B    4 O3A  O2B  O1B  O3B
CONECT      O2B    1 P1B
CONECT      O1B    2 P1B HO1B
CONECT      O3B    2 P1B HO3B
CONECT      C4     3 C5   C4M  N3
CONECT      C4M    4 C4   H4M H4MA H4MB
CONECT      N3     3 C1Q  C4   C7S
CONECT      C7S    4 N3   C5S  H7S H7SA
CONECT      C5S    3 C7S  C6S  C4S
CONECT      C6S    3 C5S  N1S  H6S
CONECT      N1S    2 C6S  C2S
CONECT      C2S    3 N1S  C2M  N3S
CONECT      C2M    4 C2S  H2M H2MA H2MB
CONECT      N3S    2 C2S  C4S
CONECT      C4S    3 C5S  N3S  N4S
CONECT      N4S    3 C4S HN4S HN4A
CONECT      H1I    1 C1I
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT      H1J    1 C1J
CONECT      H1F    1 C1F
CONECT      H1E    1 C1E
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT     H4MB    1 C4M
CONECT      H7S    1 C7S
CONECT     H7SA    1 C7S
CONECT      H6S    1 C6S
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT     HN4S    1 N4S
CONECT     HN4A    1 N4S
CONECT      H25    1 C1M
CONECT      H26    1 O1D
END   
HET    8PA             62
HETNAM     8PA 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-h
HETNAM   2 8PA ydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-
HETNAM   3 8PA hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thia
HETNAM   4 8PA zol-3-ium
FORMUL      8PA    C20 H26 N5 O8 P2 S1 1+

RESIDUE   8PB     18
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    4 C04  N02  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    4 C04  C06  O07  H8
CONECT      C06    4 C05  N02  H9   H10
CONECT      N02    3 C01  C03  C06
CONECT      O07    2 C05  H12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H12    1 O07
END   
HET    8PB             18
HETSYN     8PB (R)-3-Hydroxy-1-methylpyrrolidine
HETNAM     8PB (3R)-1-methylpyrrolidin-3-ol
FORMUL      8PB    C5 H11 N O

RESIDUE   8PC     36
CONECT      CL1    1 C17
CONECT      C17    3 CL1  C16  C22
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C19  O13
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C17  C19  H22
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O22
CONECT      O22    2 C1  HO22
CONECT      C7     4 C5   C23  H71  H72
CONECT      C23    3 C7   N24  C28
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO22    1 O22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8PC             36
HETNAM     8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
FORMUL      8PC    C18 H13 Cl2 N1 O2

RESIDUE   8PD     64
CONECT      O21    2 C19  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  C04  H7   H8
CONECT      C04    4 C03  C05  H9   H10
CONECT      C05    4 C04  C06  H11  H12
CONECT      C06    4 C05  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  C09  H17  H18
CONECT      C09    4 C08  C10  H19  H20
CONECT      C10    4 C09  C11  H21  H22
CONECT      C11    4 C10  C12  H23  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    4 C14  C16  H31  H32
CONECT      C16    3 C15  N17  O25
CONECT      N17    3 C16  C18  H33
CONECT      C18    4 N17  C19  C22  H34
CONECT      C19    3 O21  C18  O20
CONECT      O20    1 C19
CONECT      C22    4 C18  C23  H35  H36
CONECT      C23    4 C22  O24  H37  H38
CONECT      O24    2 C23  H39
CONECT      O25    1 C16
CONECT      H1     1 O21
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 N17
CONECT      H34    1 C18
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 O24
END   
HET    8PD             64
HETNAM     8PD (2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid
FORMUL      8PD    C20 H39 N O4

RESIDUE   8PE    121
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN   HNA
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    2 P   HO14
CONECT      C11    4 O13  C12  H11 H11A
CONECT      C12    4 N    C11  H12 H12A
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  C3D  H3C H3CA
CONECT      C3D    4 C3C  C3E  H3D H3DA
CONECT      C3E    4 C3D  C3F  H3E H3EA
CONECT      C3F    4 C3E  C3G  H3F H3FA
CONECT      C3G    4 C3F  C3H  H3G H3GA
CONECT      C3H    4 C3G  C3I  H3H H3HA
CONECT      C3I    4 C3H  H3I H3IA H3IB
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      C2C    4 C2B  C2D  H2C H2CA
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  H2E H2EA H2EB
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HO14    1 O14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT      H3F    1 C3F
CONECT     H3FA    1 C3F
CONECT      H3G    1 C3G
CONECT     H3GA    1 C3G
CONECT      H3H    1 C3H
CONECT     H3HA    1 C3H
CONECT      H3I    1 C3I
CONECT     H3IA    1 C3I
CONECT     H3IB    1 C3I
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT     H2EB    1 C2E
END   
HET    8PE            121
HETSYN     8PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     8PE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-
HETNAM   2 8PE (tetradecanoyloxy)propyl octadecanoate
FORMUL      8PE    C37 H74 N1 O8 P1

RESIDUE   8PF     26
CONECT      C13    4 C16  C10  F14  F15
CONECT      C16    4 C13  C19  F17  F18
CONECT      C19    4 C16  C22  F20  F21
CONECT      C10    4 C13  C02  F11  F12
CONECT      C22    4 C19  F23  F24  F25
CONECT      F01    1 C02
CONECT      C02    4 C10  F01  F03  C04
CONECT      F03    1 C02
CONECT      C04    4 C02  F05  F06  C07
CONECT      F05    1 C04
CONECT      F06    1 C04
CONECT      C07    3 C04  O08  O09
CONECT      O08    2 C07  H1
CONECT      O09    1 C07
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      H1     1 O08
END   
HET    8PF             26
HETNAM     8PF pentadecafluorooctanoic acid
FORMUL      8PF    C8 H1 F15 O2

RESIDUE   8PG     56
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAO HAK1 HAK2
CONECT      CAO    4 CAK  CAR HAO1 HAO2
CONECT      CAR    4 CAO  CAV HAR1 HAR2
CONECT      CAV    4 CAR  OAE  CAH  HAV
CONECT      OAE    2 CAV  HAE
CONECT      CAH    3 CAV  CAI  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAW    4 CAI  CAG  CAX  HAW
CONECT      CAG    3 CAW  CAF  HAG
CONECT      CAF    3 CAG  CAU  HAF
CONECT      CAU    3 CAF  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    4 CAW  CAU  CAS  HAX
CONECT      CAS    4 CAX  CAP HAS1 HAS2
CONECT      CAP    4 CAS  CAM HAP1 HAP2
CONECT      CAM    4 CAP  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAN HAL1 HAL2
CONECT      CAN    4 CAL  CAQ HAN1 HAN2
CONECT      CAQ    4 CAN  CAT HAQ1 HAQ2
CONECT      CAT    3 CAQ  OAD  OAB
CONECT      OAD    1 CAT
CONECT      OAB    2 CAT  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAV    1 CAV
CONECT      HAE    1 OAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAW    1 CAW
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAX    1 CAX
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAB    1 OAB
END   
HET    8PG             56
HETSYN     8PG 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)
HETNAM     8PG (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACI
HETNAM   2 8PG D
FORMUL      8PG    C20 H32 O4

RESIDUE   8PH     56
CONECT      OAE    2 PAY  H1
CONECT      PAY    4 OAE  OAF  OAB  CAX
CONECT      OAF    2 PAY  H2
CONECT      OAB    1 PAY
CONECT      CAX    4 PAY  PAZ  OAD  CAU
CONECT      PAZ    4 CAX  OAG  OAH  OAC
CONECT      OAG    1 PAZ
CONECT      OAH    1 PAZ
CONECT      OAC    2 PAZ  H4
CONECT      OAD    2 CAX  H5
CONECT      CAU    4 CAX  NAW  H6   H7
CONECT      NAW    3 CAU  CAK  CAJ
CONECT      CAK    3 NAW  NAV  H8
CONECT      CAJ    3 NAW  CAI  H9
CONECT      CAI    3 CAJ  NAV  H10
CONECT      NAV    3 CAK  CAI  CAT
CONECT      CAT    4 NAV  CAS  H11  H12
CONECT      CAS    4 CAT  CAR  H13  H14
CONECT      CAR    4 CAS  CAQ  H15  H16
CONECT      CAQ    4 CAR  CAP  H17  H18
CONECT      CAP    4 CAQ  CAO  H19  H20
CONECT      CAO    4 CAP  CAN  H21  H22
CONECT      CAN    4 CAO  CAM  H23  H24
CONECT      CAM    4 CAN  CAL  H25  H26
CONECT      CAL    4 CAM  CAA  H27  H28
CONECT      CAA    4 CAL  H29  H30  H31
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAF
xxCONECT      H4     1 OAC
CONECT      H5     1 OAD
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAI
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 CAL
CONECT      H28    1 CAL
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
END   
HET    8PH             56
HETNAM     8PH hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hyd
HETNAM   2 8PH roxy-1-phosphonoethyl]phosphonate
FORMUL      8PH    C15 H30 N2 O7 P2

RESIDUE   8PI     42
CONECT      C1'    4 C2'  N9   H1   H2
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  H3   H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5     4 C4   C6   N7   H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   O8   H10
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   H11  H12
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H13
CONECT      N9     3 C1'  C4   H14
CONECT      O3'    2 C3'  H15
CONECT      O4'    2 C4'  H16
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      O8     1 C8
CONECT      OP1    1 P
CONECT      OP2    2 P    H18
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C1'
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C8
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N7
CONECT      H14    1 N9
CONECT      H15    1 O3'
CONECT      H16    1 O4'
CONECT      H18    1 OP2
CONECT      OP3    2 P    H17
CONECT      H17    1 OP3
END   
HET    8PI             42
HETNAM     8PI 1-{[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin
HETNAM   2 8PI -4-yl]amino}-1,2-dideoxy-5-O-phosphono-D-erythro-pentit
HETNAM   3 8PI ol
FORMUL      8PI    C10 H18 N5 O8 P

RESIDUE   8PJ     14
CONECT      N1     2 C4   C5
CONECT      C4     3 N1   C3   O1
CONECT      C5     3 N1   C1   H1
CONECT      C1     3 C5   C2   H2
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C4   C2   N2
CONECT      O1     2 C4   H3
CONECT      N2     3 C3   O2   O3
CONECT      O2     1 N2
CONECT      O3     1 N2
CONECT      H1     1 C5
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H3     1 O1
END   
HET    8PJ             14
HETNAM     8PJ 3-nitropyridin-2-ol
FORMUL      8PJ    C5 H4 N2 O3

RESIDUE   8PK     33
CONECT      O9     2 C8   H1A
CONECT      C8     4 O9   C10  O4   H2A
CONECT      C10    4 C8   H3A  H4A  H5A
CONECT      O4     2 C8   C4
CONECT      C4     4 O4   C5   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C5   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H14  H15  H16
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      H1A    1 O9
CONECT      H2A    1 C8
CONECT      H3A    1 C10
CONECT      H4A    1 C10
CONECT      H5A    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    8PK             33
HETSYN     8PK 2-O-methyl, 4-O-Acetyl-alpha-L-fucosepyranose; 6-deoxy-
HETSYN   2 8PK 4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-galactopyr
HETSYN   3 8PK anose; 4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fuc
HETSYN   4 8PK ose; 4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-L-fucose; 4-O
HETSYN   5 8PK -[(1R)-1-hydroxyethyl]-2-O-methyl-fucose
HETNAM     8PK 4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucopyrano
HETNAM   2 8PK se
FORMUL      8PK    C9 H18 O6

RESIDUE   8PL     32
CONECT      C01    4 C02  N09  C16  H1
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  F08
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  H5
CONECT      F08    1 C05
CONECT      N09    3 C01  C10  H6
CONECT      C10    3 N09  O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  C15  H7
CONECT      C13    4 C12  S14  H8   H9
CONECT      S14    2 C13  H10
CONECT      C15    4 C12  H11  H12  H13
CONECT      C16    3 C01  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H14
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 N09
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 S14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O18
END   
HET    8PL             32
HETSYN     8PL (R)-2-(4-fluorophenyl)-2-((S)-3-mercapto-2-methylpropan
HETSYN   2 8PL amido)acetic acid
HETNAM     8PL (2R)-2-(4-fluorophenyl)-2-[[(2S)-2-methyl-3-sulfanyl-pr
HETNAM   2 8PL opanoyl]amino]ethanoic acid
FORMUL      8PL    C12 H14 F1 N1 O3 S1

RESIDUE   8PM     54
CONECT      C2     3 C7   S1   C3
CONECT      C5     3 C6   C4   N8
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C2   C6   H2
CONECT      C16    3 C15  N17  O24
CONECT      C18    4 C19  N17  H3   H4
CONECT      C19    4 C18  C20  H5   H6
CONECT      C20    4 C19  C25  H7   H8
CONECT      C21    4 N14  H9   H10  H11
CONECT      C25    4 C20  C26  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  H16  H17  H18
CONECT      S1     4 C2   N14  O22  O23
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C5   C3   N11
CONECT      N8     3 C5   C9   C10
CONECT      C9     4 N8   H19  H20  H21
CONECT      C10    4 N8   H22  H23  H24
CONECT      N11    2 C4   S13
CONECT      N12    2 C3   S13
CONECT      S13    2 N11  N12
CONECT      N14    3 C21  S1   C15
CONECT      C15    4 C16  N14  H25  H26
CONECT      N17    3 C16  C18  H27
CONECT      O22    1 S1
CONECT      O23    1 S1
CONECT      O24    1 C16
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C10
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 N17
END   
HET    8PM             54
HETNAM     8PM N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sul
HETNAM   2 8PM fonyl}-N-hexyl-N~2~-methylglycinamide
FORMUL      8PM    C17 H27 N5 O3 S2

RESIDUE   8PN     12
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  N05  H4
CONECT      C03    2 C02  C04
CONECT      C04    2 C03  H5
CONECT      N05    3 C02  H6   H7
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 N05
CONECT      H7     1 N05
END   
HET    8PN             12
HETSYN     8PN 2-Aminobutin
HETNAM     8PN (2S)-but-3-yn-2-amine
FORMUL      8PN    C4 H7 N

RESIDUE   8PO     33
CONECT      C13    4 C12  S14  H1   H2
CONECT      O18    2 C16  H3
CONECT      C12    4 C13  C10  C15  H4
CONECT      C10    3 C12  N09  O11
CONECT      C01    4 C02  N09  C16  H5
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  O08
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C02  C06  H9
CONECT      O08    2 C05  H10
CONECT      N09    3 C10  C01  H11
CONECT      O11    1 C10
CONECT      S14    2 C13  H12
CONECT      C15    4 C12  H13  H14  H15
CONECT      C16    3 O18  C01  O17
CONECT      O17    1 C16
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 O18
CONECT      H4     1 C12
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 O08
CONECT      H11    1 N09
CONECT      H12    1 S14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
END   
HET    8PO             33
HETSYN     8PO (R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropa
HETSYN   2 8PO namido)acetic acid
HETNAM     8PO (2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-p
HETNAM   2 8PO ropanoyl]amino]ethanoic acid
FORMUL      8PO    C12 H15 N1 O4 S1

RESIDUE   8PP    117
CONECT      C1     3 C2   O    C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      O      2 C1   HO
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39  C42 H401 H402
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO     1 O
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    8PP            117
HETNAM     8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OC
HETNAM   2 8PP TAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHEN
HETNAM   3 8PP OL
FORMUL      8PP    C46 H70 O1

RESIDUE   8PQ     15
CONECT      C4     3 C2   BR   C1
CONECT      C2     3 C4   C3   N1
CONECT      BR     1 C4
CONECT      C1     3 C4   C    N
CONECT      C      4 C1   H3   H2   H1
CONECT      C3     4 C2   H5   H4   H6
CONECT      N1     3 C2   N    H
CONECT      N      2 C1   N1
CONECT      H3     1 C
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H5     1 C3
CONECT      H4     1 C3
CONECT      H6     1 C3
CONECT      H      1 N1
END   
HET    8PQ             15
HETNAM     8PQ 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole
FORMUL      8PQ    C5 H7 Br1 N2

RESIDUE   8PR     44
CONECT      FAA    1 CAR
CONECT      CAB    3 CAE  CAR  HAB
CONECT      CAC    3 CAF  CAR  HAC
CONECT      CAD    3 CAG  CAS  HAD
CONECT      CAE    3 CAB  CAT  HAE
CONECT      CAF    3 CAC  CAT  HAF
CONECT      CAG    3 CAD  CAU  HAG
CONECT      CAH    3 CAS  CAV  HAH
CONECT      CAI    4 CAJ  NAN  HAI HAIA
CONECT      CAJ    4 CAI  CAX  HAJ HAJA
CONECT      CAK    4 NAN  CAW  HAK HAKA
CONECT      CAL    4 OAP  OAQ  HAL HALA
CONECT      CAM    4 OAO  CAW  HAM HAMA
CONECT      NAN    3 CAI  CAK HNAN
CONECT      OAO    2 CAM  CAS
CONECT      OAP    2 CAL  CAU
CONECT      OAQ    2 CAL  CAV
CONECT      CAR    3 FAA  CAB  CAC
CONECT      CAS    3 CAD  CAH  OAO
CONECT      CAT    3 CAE  CAF  CAX
CONECT      CAU    3 CAG  OAP  CAV
CONECT      CAV    3 CAH  OAQ  CAU
CONECT      CAW    4 CAK  CAM  CAX  HAW
CONECT      CAX    4 CAJ  CAT  CAW  HAX
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    8PR             44
HETSYN     8PR (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluoro
HETSYN   2 8PR phenyl)piperidine
HETNAM     8PR Paroxetine
FORMUL      8PR    C19 H20 F1 N1 O3

RESIDUE   8PS     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   O17
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      O17    2 C6   H17
CONECT      O7     2 C5   C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 O17
END   
HET    8PS             48
HETNAM     8PS 5-OCTYL-2-PHENOXYPHENOL
FORMUL      8PS    C20 H26 O2

RESIDUE   8PT     59
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      C8     3 N7   N9   H1
CONECT      C2     3 N1   N3   N2
CONECT      CAU    4 CAV  CAK  H2   H13
CONECT      CAV    4 CAU  CAW  H3   H29
CONECT      CAW    4 CAV  CAX  H4   H5
CONECT      CAX    4 CAW  CAY  H6   H7
CONECT      CAY    4 CAX  CAK  H8   H9
CONECT      CAK    4 CAU  CAY  N6   H10
CONECT      N6     3 C6   CAK  H11
CONECT      N1     2 C6   C2
CONECT      N7     3 C5   C8   H12
CONECT      N9     2 C4   C8
CONECT      N3     2 C4   C2
CONECT      N2     3 C2   CAM  H14
CONECT      CAM    3 N2   CAR  CAN
CONECT      CAR    3 CAM  CAS  CAQ
CONECT      CAS    4 CAR  H15  H16  H17
CONECT      CAQ    3 CAR  CAP  H18
CONECT      CAN    3 CAM  CAO  H19
CONECT      CAO    3 CAN  CAP  H20
CONECT      CAP    3 CAQ  CAO  NAT
CONECT      NAT    3 CAP  CAZ  CBD
CONECT      CAZ    4 NAT  CBA  H21  H22
CONECT      CBA    4 CAZ  OBB  H23  H24
CONECT      OBB    2 CBA  CBC
CONECT      CBC    4 OBB  CBD  H25  H26
CONECT      CBD    4 NAT  CBC  H27  H28
CONECT      H1     1 C8
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAY
CONECT      H9     1 CAY
CONECT      H10    1 CAK
CONECT      H11    1 N6
CONECT      H12    1 N7
CONECT      H14    1 N2
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAQ
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAZ
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 CBA
CONECT      H25    1 CBC
CONECT      H26    1 CBC
CONECT      H27    1 CBD
CONECT      H28    1 CBD
CONECT      H13    1 CAU
CONECT      H29    1 CAV
END   
HET    8PT             59
HETNAM     8PT ~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-pheny
HETNAM   2 8PT l)-7~{H}-purine-2,6-diamine
FORMUL      8PT    C22 H29 N7 O1

RESIDUE   8PU     37
CONECT      CAW    4 OAV  H1   H2   H3
CONECT      OAV    2 CAW  CAQ
CONECT      CAQ    3 OAV  CAR  CAP
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAT  H5
CONECT      CAT    3 CAS BRAX  CAU
CONECT     BRAX    1 CAT
CONECT      CAU    3 CAT  CAP  H6
CONECT      CAP    3 CAQ  CAU  SAM
CONECT      SAM    4 CAP  OAN  OAO  NAH
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      NAH    3 SAM  CAC  H7
CONECT      CAC    3 NAH  CAB  CAD
CONECT      CAB    3 CAC  CAA  H8
CONECT      CAA    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAA  CAK  NAL
CONECT      CAK    4 CAJ  H9   H10  H11
CONECT      NAL    2 CAJ  OAG
CONECT      OAG    2 NAL  CAF
CONECT      CAF    3 CAA  OAG  CAE
CONECT      CAE    3 CAF  CAD  H12
CONECT      CAD    3 CAC  CAE  OAI
CONECT      OAI    2 CAD  H13
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAU
CONECT      H7     1 NAH
CONECT      H8     1 CAB
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAE
CONECT      H13    1 OAI
END   
HET    8PU             37
HETNAM     8PU 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxa
HETNAM   2 8PU zol-5-yl)benzenesulfonamide
FORMUL      8PU    C15 H13 Br1 N2 O5 S1

RESIDUE   8PV     49
CONECT      N3     3 C4   C2   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C5   C9   H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C14  N16  C30
CONECT      C17    4 N16  C18  H9   H10
CONECT      C20    3 C24  N19  N21
CONECT      C24    3 C20  C25  C29
CONECT      C26    3 C25  N27  H11
CONECT      C28    3 N27  C29  H12
CONECT      O1     1 C2
CONECT      C2     3 N3   O1   C11
CONECT      C9     3 C8   C10  H13
CONECT      C11    3 C2   C12  C30
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  H15
CONECT      N16    3 C15  C17  H16
CONECT      C18    3 C17  N19  N22
CONECT      N19    3 C20  C18  H17
CONECT      N21    2 C20  N22
CONECT      N22    2 C18  N21
CONECT      C25    3 C24  C26  H18
CONECT      N27    2 C26  C28
CONECT      C29    3 C24  C28  H19
CONECT      C30    3 C15  C11  H20
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 N16
CONECT      H17    1 N19
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C30
END   
HET    8PV             49
HETNAM     8PV N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]me
HETNAM   2 8PV thyl}amino)benzamide
FORMUL      8PV    C22 H20 N6 O1

RESIDUE   8PW     63
CONECT      O26    1 C5
CONECT      C5     3 O26  C8   N2
CONECT      C8     4 C5   C16  C17  C38
CONECT      C16    4 C8   C17 H161 H162
CONECT      C17    4 C8   C16 H171 H172
CONECT      C38    4 C8  H381 H382 H383
CONECT      N2     3 C5   C7   C10
CONECT      C7     4 N2   C12  C11  H7
CONECT      C12    3 C7   N14  O27
CONECT      N14    3 C12  C13  H14
CONECT      C13    4 N14  C18  C23  C24
CONECT      C18    3 C13  N19  HXT
CONECT      N19    2 C18  H19
CONECT      C23    4 C13  C24 H231 H232
CONECT      C24    4 C13  C23 H241 H242
CONECT      O27    1 C12
CONECT      C11    4 C7   C3  H111 H112
CONECT      C10    4 N2   C3  H101 H102
CONECT      C3     4 C11  C10  S1   H3
CONECT      S1     4 C3   O20  O21  C6
CONECT      O20    1 S1
CONECT      O21    1 S1
CONECT      C6     3 S1   C4   C22
CONECT      C4     3 C6   C9   C25
CONECT      C9     4 C4   F28  F29  F30
CONECT      F28    1 C9
CONECT      F29    1 C9
CONECT      F30    1 C9
CONECT      C25    3 C4   C35  H25
CONECT      C22    3 C6   C37  H22
CONECT      C37    3 C22  C35  H37
CONECT      C35    3 C25  C37  O36
CONECT      O36    2 C35  C31
CONECT      C31    4 O36  C15 H311 H312
CONECT      C15    4 C31  F34  F32  F33
CONECT      F34    1 C15
CONECT      F32    1 C15
CONECT      F33    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 N14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H19    1 N19
CONECT      H3     1 C3
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H37    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HXT    1 C18
END   
HET    8PW             63
HETNAM     8PW (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanec
HETNAM   2 8PW arbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethy
HETNAM   3 8PW l)phenyl]sulfonylpyrrolidine-2-carboxamide
FORMUL      8PW    C23 H25 F6 N3 O5 S1

RESIDUE   8PX     40
CONECT      CAY    4 OAI  H1   H2   H3
CONECT      OAI    2 CAY  CAD
CONECT      CAD    3 OAI  CAE  CAC
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAE  OAG  CAA
CONECT      OAG    2 CAF  NAL
CONECT      NAL    2 OAG  CAJ
CONECT      CAJ    3 NAL  CAK  CAA
CONECT      CAK    4 CAJ  H5   H6   H7
CONECT      CAA    3 CAF  CAJ  CAB
CONECT      CAB    3 CAA  CAC  H8
CONECT      CAC    3 CAD  CAB  NAH
CONECT      NAH    3 CAC  SAM  H9
CONECT      SAM    4 NAH  OAN  OAO  CAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      CAP    3 SAM  CAU  CAQ
CONECT      CAU    3 CAP  CAT  H10
CONECT      CAT    3 CAU BRAX  CAS
CONECT     BRAX    1 CAT
CONECT      CAS    3 CAT  CAR  H11
CONECT      CAR    3 CAS  CAQ  H12
CONECT      CAQ    3 CAP  CAR  OAV
CONECT      OAV    2 CAQ  CAW
CONECT      CAW    4 OAV  H13  H14  H15
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H4     1 CAE
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAB
CONECT      H9     1 NAH
CONECT      H10    1 CAU
CONECT      H11    1 CAS
CONECT      H12    1 CAR
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CAW
END   
HET    8PX             40
HETNAM     8PX 5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxaz
HETNAM   2 8PX ol-5-yl)benzenesulfonamide
FORMUL      8PX    C16 H15 Br1 N2 O5 S1

RESIDUE   8PY     68
CONECT      P      4 OP1  O5'  OP2  O1
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H10  H11
CONECT      N1     3 C2   C6   H12
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      OP2    2 P    H13
CONECT      N8     3 C8   C7   C11
CONECT      C7     3 N8   C9   O10
CONECT      C9     4 C7   H14  H15  H16
CONECT      O10    1 C7
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C11  C15  H18
CONECT      C23    3 C14  C24  C27
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C15  C25  H20
CONECT      C27    3 C23  C28  C32
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C13  C28  H22
CONECT      C30    3 C24  C31  H23
CONECT      C31    3 C30  C32  H24
CONECT      C32    3 C27  C31  H25
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N1
xxCONECT      H13    1 OP2
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C12
CONECT      H18    1 C16
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      O1     2 P    H1
xxCONECT      H1     1 O1
END   
HET    8PY             68
HETNAM     8PY [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl
HETNAM   2 8PY )amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-ox
HETNAM   3 8PY olan-2-yl]methyl dihydrogen phosphate
FORMUL      8PY    C28 H25 N6 O8 P1

RESIDUE   8PZ     57
CONECT      C1     3 C2   N2   N5
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   N1   N7
CONECT      C4     3 N5   N6   H1
CONECT      N1     2 C3   C19
CONECT      N2     2 C1   C19
CONECT      C5     3 C6   C10  H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   C11
CONECT      C11    4 C10  N3   C12  H7
CONECT      N3     3 C11  H8   H9
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    3 C12  O1   N4
CONECT      O1     1 C13
CONECT      N4     3 C13  S1   H13
CONECT      S1     4 N4   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 S1   C14
CONECT      C14    4 O4   C15  H14  H15
CONECT      C15    4 C14  O5   C16  H16
CONECT      O5     2 C15  C18
CONECT      C16    4 C15  O6   C17  H17
CONECT      O6     2 C16  H18
CONECT      C17    4 C16  O7   C18  H19
CONECT      O7     2 C17  H20
CONECT      C18    4 O5   C17  N5   H21
CONECT      N5     3 C1   C4   C18
CONECT      N6     2 C2   C4
CONECT      C19    3 N1   N2   H22
CONECT      N7     3 C3   H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N4
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 O6
CONECT      H19    1 C17
CONECT      H20    1 O7
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 N7
CONECT      H24    1 N7
END   
HET    8PZ             57
HETNAM     8PZ [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 8PZ s(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-
HETNAM   3 8PZ phenyl-propanoyl]sulfamate
FORMUL      8PZ    C19 H23 N7 O7 S1

RESIDUE   8Q1     80
CONECT      O4     1 C1
CONECT      C16    4 C15  H1   H2   H3
CONECT      O3     1 P24
CONECT      C15    4 C16  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      O2     2 P24  H10
CONECT      C12    4 C13  C11  H11  H12
CONECT      C11    4 C12  C10  H13  H14
CONECT      C10    4 C11  C9   H15  H16
CONECT      C9     4 C10  C8   H17  H18
CONECT      C8     4 C9   C7   H19  H20
CONECT      C7     4 C8   C6   H21  H22
CONECT      C6     4 C7   C1   H23  H24
CONECT      C1     3 O4   C6   S44
CONECT      C28    4 C29  O27  H25  H26
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H27  H28  H29
CONECT      C31    4 C29  H30  H31  H32
CONECT      C32    4 C29  C34  O33  H33
CONECT      C34    3 C32  N36  O35
CONECT      C37    4 C38  N36  H34  H35
CONECT      C38    4 C37  C39  H36  H37
CONECT      C39    3 C38  N41  O40
CONECT      C42    4 C43  N41  H38  H39
CONECT      C43    4 C42  S44  H40  H41
CONECT      N36    3 C34  C37  H42
CONECT      N41    3 C39  C42  H43
CONECT      O27    2 C28  P24
CONECT      O33    2 C32  H44
CONECT      O35    1 C34
CONECT      O40    1 C39
CONECT      P24    4 O3   O2   O27  O1
CONECT      S44    2 C1   C43
CONECT      O1     2 P24  H45
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C13
xxCONECT      H10    1 O2
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C42
CONECT      H39    1 C42
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 N36
CONECT      H43    1 N41
CONECT      H44    1 O33
xxCONECT      H45    1 O1
END   
HET    8Q1             80
HETSYN     8Q1 S-dodecanoyl-4'-phosphopantetheine
HETNAM     8Q1 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 8Q1 utanoyl]-beta-alanyl}amino)ethyl] dodecanethioate
FORMUL      8Q1    C23 H45 N2 O8 P1 S1

RESIDUE   8Q2     63
CONECT      C1     3 C2   N2   N5
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   N1   N7
CONECT      C4     3 N5   N6   H1
CONECT      N1     2 C3   C22
CONECT      N2     2 C1   C22
CONECT      C5     2 C6   H2
CONECT      C6     2 C5   C7
CONECT      C7     4 C6   O1   H3   H4
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C9   C11
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C13  H6
CONECT      C11    3 C8   C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  N3   C15  H9
CONECT      N3     3 C14  H10  H11
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    3 C15  O2   N4
CONECT      O2     1 C16
CONECT      N4     3 C16  S1   H15
CONECT      S1     4 N4   O3   O4   O5
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 S1   C17
CONECT      C17    4 O5   C18  H16  H17
CONECT      C18    4 C17  O6   C19  H18
CONECT      O6     2 C18  C21
CONECT      C19    4 C18  O7   C20  H19
CONECT      O7     2 C19  H20
CONECT      C20    4 C19  O8   C21  H21
CONECT      O8     2 C20  H22
CONECT      C21    4 O6   C20  N5   H23
CONECT      N5     3 C1   C4   C21
CONECT      N6     2 C2   C4
CONECT      C22    3 N1   N2   H24
CONECT      N7     3 C3   H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N4
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 O7
CONECT      H21    1 C20
CONECT      H22    1 O8
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 N7
CONECT      H26    1 N7
END   
HET    8Q2             63
HETNAM     8Q2 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 8Q2 s(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-
HETNAM   3 8Q2 (4-prop-2-ynoxyphenyl)propanoyl]sulfamate
FORMUL      8Q2    C22 H25 N7 O8 S1

RESIDUE   8Q3     39
CONECT      CAX    4 CAB  H1   H2   H3
CONECT      CAB    3 CAX  CAC  CAA
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    2 CAD  NAH
CONECT      NAH    2 OAG  CAI
CONECT      CAI    3 NAH  CAW  CAE
CONECT      CAW    4 CAI  H5   H6   H7
CONECT      CAE    3 CAD  CAI  CAF
CONECT      CAF    3 CAE  CAA  H8
CONECT      CAA    3 CAB  CAF  NAJ
CONECT      NAJ    3 CAA  SAK  H9
CONECT      SAK    4 NAJ  OAL  OAM  CAN
CONECT      OAL    1 SAK
CONECT      OAM    1 SAK
CONECT      CAN    3 SAK  CAS  CAO
CONECT      CAS    3 CAN  CAR  H10
CONECT      CAR    3 CAS BRAV  CAQ
CONECT     BRAV    1 CAR
CONECT      CAQ    3 CAR  CAP  H11
CONECT      CAP    3 CAQ  CAO  H12
CONECT      CAO    3 CAN  CAP  OAT
CONECT      OAT    2 CAO  CAU
CONECT      CAU    4 OAT  H13  H14  H15
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAC
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAF
CONECT      H9     1 NAJ
CONECT      H10    1 CAS
CONECT      H11    1 CAQ
CONECT      H12    1 CAP
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAU
END   
HET    8Q3             39
HETNAM     8Q3 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-metho
HETNAM   2 8Q3 xy-benzenesulfonamide
FORMUL      8Q3    C16 H15 Br1 N2 O4 S1

RESIDUE   8Q4     48
CONECT      C13    4 C11  H1   H2   H3
CONECT      O1     2 C19  C24
CONECT      C2     3 C1   C3   H4
CONECT      C1     3 C2   C6   C11
CONECT      C12    4 C11  H5   H6   H7
CONECT      C5     3 C4   C6   C7
CONECT      C18    3 C17  C19  H8
CONECT      C4     3 C5   C3   H9
CONECT      O3     1 C24
CONECT      O4     1 C10
CONECT      C17    3 C18  C22  N4
CONECT      C3     3 C2   C4   H10
CONECT      C6     3 C1   C5   H11
CONECT      C7     3 C5   C8   C9
CONECT      C8     4 C7   H12  H13  H14
CONECT      C9     3 C7   H15  H16
CONECT      C10    3 O4   N3   N4
CONECT      C11    4 C13  C1   C12  N3
CONECT      C19    3 O1   C18  C20
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C17  C21  H18
CONECT      C24    3 O1   O3   O25
CONECT      N3     3 C10  C11  H19
CONECT      N4     3 C17  C10  H20
CONECT      O25    2 C24  H21
CONECT      CL     1 C20
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C2
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C18
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 N3
CONECT      H20    1 N4
CONECT      H21    1 O25
END   
HET    8Q4             48
HETNAM     8Q4 2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}c
HETNAM   2 8Q4 arbamoyl)amino]phenyl hydrogen carbonate
FORMUL      8Q4    C20 H21 Cl1 N2 O4

RESIDUE   8Q5     49
CONECT      OAZ    1 CAU
CONECT      CAU    3 OAZ  NAV  CAR
CONECT      NAV    3 CAU  CAW  H1
CONECT      CAW    4 NAV  CAY  CAX  H2
CONECT      CAY    4 CAW  CAX  H3   H4
CONECT      CAX    4 CAW  CAY  H5   H6
CONECT      CAR    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAR  CAP  H7
CONECT      CAP    3 CAQ  CAO  H8
CONECT      CAO    3 CAP  CAT  CAN
CONECT      CAT    3 CAO  CAS  H9
CONECT      CAS    3 CAR  CAT  H10
CONECT      CAN    3 CAO  NAD  CAM
CONECT      NAD    3 CAN  CAC  CAE
CONECT      CAC    3 NAD  CAB  H11
CONECT      CAB    3 CAC  NAA  H12
CONECT      NAA    2 CAB  CAF
CONECT      CAF    3 NAA  CAE  NAG
CONECT      CAE    3 NAD  CAF  NAL
CONECT      NAL    2 CAE  CAM
CONECT      CAM    3 CAN  NAL  H13
CONECT      NAG    3 CAF  CAH  H14
CONECT      CAH    4 NAG  CAI  H15  H16
CONECT      CAI    4 CAH  CAJ  CAK  H17
CONECT      CAJ    4 CAI  H18  H19  H20
CONECT      CAK    4 CAI  H21  H22  H23
CONECT      H1     1 NAV
CONECT      H2     1 CAW
CONECT      H3     1 CAY
CONECT      H4     1 CAY
CONECT      H5     1 CAX
CONECT      H6     1 CAX
CONECT      H7     1 CAQ
CONECT      H8     1 CAP
CONECT      H9     1 CAT
CONECT      H10    1 CAS
CONECT      H11    1 CAC
CONECT      H12    1 CAB
CONECT      H13    1 CAM
CONECT      H14    1 NAG
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 CAK
END   
HET    8Q5             49
HETNAM     8Q5 ~{N}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-
HETNAM   2 8Q5 a]pyrazin-3-yl]benzamide
FORMUL      8Q5    C20 H23 N5 O1

RESIDUE   8Q6     48
CONECT      CAA    4 CAN  H1   H2   H3
CONECT      CAB    4 OAP  H4   H5   H6
CONECT      CAC    4 OAQ  H7   H8   H9
CONECT      CAD    4 CAS  H10  H11  H12
CONECT      CAH    3 CAI  CAW  H13
CONECT      CAI    3 CAH  CBA  H14
CONECT      CAJ    3 CAV  CAX  H15
CONECT      CAK    3 CAV  CAY  H16
CONECT      CAL    3 CAX  CAY  H17
CONECT      CAM    3 CAW  CAZ  H18
CONECT      CAN    4 CAA  OAR  H19  H20
CONECT      CAS    3 CAD  CAW  OAE
CONECT      CAT    3 CAX  OAF  OAP
CONECT      CAU    3 CAY  OAG  OAQ
CONECT      CAV    3 CAJ  CAK  NAO
CONECT      CAW    3 CAH  CAM  CAS
CONECT      CAX    3 CAJ  CAL  CAT
CONECT      CAY    3 CAK  CAL  CAU
CONECT      CAZ    3 CAM  CBA  NAO
CONECT      CBA    3 CAI  CAZ  OAR
CONECT      NAO    3 CAV  CAZ  H21
CONECT      OAE    1 CAS
CONECT      OAF    1 CAT
CONECT      OAG    1 CAU
CONECT      OAP    2 CAB  CAT
CONECT      OAQ    2 CAC  CAU
CONECT      OAR    2 CAN  CBA
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 NAO
END   
HET    8Q6             48
HETNAM     8Q6 dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1
HETNAM   2 8Q6 ,3-dicarboxylate
FORMUL      8Q6    C20 H21 N1 O6

RESIDUE   8Q7     52
CONECT      N1     3 C6   C2   C18
CONECT      C4     3 C3   N7   N5
CONECT      C6     3 N1   N5   O17
CONECT      C8     3 N7   N9   H1
CONECT      C13    4 C11  N14  H2   H3
CONECT      C15    4 C16  N14  H4   H5
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  O25
CONECT      C24    3 C23  C19  H8
CONECT      C26    4 O25  H9   H10  H11
CONECT      C28    4 C27  C31  C30  H12
CONECT      C23    3 C22  C24  H13
CONECT      C3     3 C4   C12  C2
CONECT      C12    3 C3   C11  C16
CONECT      C19    3 C20  C24  C18
CONECT      C11    3 C13  C12  S10
CONECT      C2     3 N1   C3   S10
CONECT      C27    3 C28  N14  O29
CONECT      C16    4 C15  C12  H14  H15
CONECT      C31    4 C28  C30  H16  H17
CONECT      C30    4 C28  C31  F32  F33
CONECT      C18    4 N1   C19  H18  H19
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   N5
CONECT      N5     3 C4   C6   N9
CONECT      N14    3 C13  C15  C27
CONECT      O17    1 C6
CONECT      O29    1 C27
CONECT      O25    2 C22  C26
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      S10    2 C11  C2
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C23
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C18
CONECT      H19    1 C18
END   
HET    8Q7             52
HETNAM     8Q7 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-meth
HETNAM   2 8Q7 oxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]
HETNAM   3 8Q7 thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
FORMUL      8Q7    C22 H19 F2 N5 O3 S1

RESIDUE   8Q8     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C8     3 C7   C9   C13
CONECT      C7     4 C8   C6   H4   H5
CONECT      C6     4 C7   C5   H6   H7
CONECT      C5     4 C6   C9   N2   H8
CONECT      C4     4 C2   N2   C27  H9
CONECT      C3     4 C2   H10  H11  H12
CONECT      C2     4 C1   C4   C3   N1
CONECT      N1     3 C2   H13  H14
CONECT      C9     3 C8   C5   C10
CONECT      C10    3 C9   C11  H16
CONECT      C14    2 C12  C15
CONECT      N2     3 C5   C4   H17
CONECT      C13    3 C8   C12  H19
CONECT      C12    3 C14  C13  C11
CONECT      C11    3 C10  C12  H20
CONECT      O2     1 C27
CONECT      C27    3 C4   O2   N5
CONECT      N5     3 C27  O3   H21
CONECT      O3     2 N5   H22
CONECT      C15    2 C14  C16
CONECT      C16    3 C15  C26  C17
CONECT      C26    3 C16  C25  H23
CONECT      C25    3 C26  C19  H24
CONECT      C19    3 C25  C18  C20
CONECT      C18    3 C19  C17  H25
CONECT      C17    3 C16  C18  H26
CONECT      C20    4 C19  N3   H27  H28
CONECT      N3     3 C20  C23  C21
CONECT      C23    3 N3   C24  N4
CONECT      C24    4 C23  O1   H29  H30
CONECT      O1     2 C24  H31
CONECT      N4     2 C23  C22
CONECT      C22    3 N4   C21  H32
CONECT      C21    3 N3   C22  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H16    1 C10
CONECT      H17    1 N2
CONECT      H19    1 C13
CONECT      H20    1 C11
CONECT      H21    1 N5
CONECT      H22    1 O3
CONECT      H23    1 C26
CONECT      H24    1 C25
CONECT      H25    1 C18
CONECT      H26    1 C17
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 O1
CONECT      H32    1 C22
CONECT      H33    1 C21
END   
HET    8Q8             66
HETNAM     8Q8 (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl
HETNAM   2 8Q8 )imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}
HETNAM   3 8Q8 -inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide
FORMUL      8Q8    C27 H31 N5 O3

RESIDUE   8Q9     63
CONECT      CAX    4 CAY  NAW  H1   H2
CONECT      CAY    4 CAX  OAZ  H3   H4
CONECT      OAZ    2 CAY  CBA
CONECT      CBA    4 OAZ  CBB  H5   H6
CONECT      CBB    4 CBA  NAW  H7   H8
CONECT      NAW    3 CAX  CBB  CAV
CONECT      CAV    4 NAW  CAU  H10  H11
CONECT      CAU    4 CAV  NAT  H12  H13
CONECT      NAT    3 CAU  CAR  H14
CONECT      CAR    3 NAT  OAS  CAQ
CONECT      OAS    1 CAR
CONECT      CAQ    4 CAR  OAL  H15  H16
CONECT      OAL    2 CAQ  CAB
CONECT      CAB    3 OAL  CAC  CAA
CONECT      CAC    3 CAB  CAD  H17
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    2 CAD  NAH
CONECT      NAH    2 OAG  CAI
CONECT      CAI    3 NAH  CAJ  CAE
CONECT      CAJ    4 CAI  H18  H19  H20
CONECT      CAE    3 CAD  CAI  CAF
CONECT      CAF    3 CAE  CAA  H21
CONECT      CAA    3 CAB  CAF  NAK
CONECT      NAK    3 CAA  SAM  H22
CONECT      SAM    4 NAK  OAN  OAO  CAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      CAP    3 SAM  CBG  CBC
CONECT      CBG    3 CAP  CBF  H23
CONECT      CBF    3 CBG BRBJ  CBE
CONECT     BRBJ    1 CBF
CONECT      CBE    3 CBF  CBD  H24
CONECT      CBD    3 CBE  CBC  H25
CONECT      CBC    3 CAP  CBD  OBH
CONECT      OBH    2 CBC  CBI
CONECT      CBI    4 OBH  H26  H27  H28
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAY
CONECT      H4     1 CAY
CONECT      H5     1 CBA
CONECT      H6     1 CBA
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 NAT
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAC
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAF
CONECT      H22    1 NAK
CONECT      H23    1 CBG
CONECT      H24    1 CBE
CONECT      H25    1 CBD
CONECT      H26    1 CBI
CONECT      H27    1 CBI
CONECT      H28    1 CBI
END   
HET    8Q9             63
HETNAM     8Q9 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-me
HETNAM   2 8Q9 thyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)
HETNAM   3 8Q9 ethanamide
FORMUL      8Q9    C23 H27 Br1 N4 O7 S1

RESIDUE   8QB     42
CONECT      C1     3 C    N    H1
CONECT      C2     3 N1   N    N4
CONECT      C3     3 C4   C    N1
CONECT      C7     3 N2   C4   H2
CONECT      C8     4 C9   N2   H3   H4
CONECT      C9     4 C8   N3   H5   H6
CONECT      C10    3 O    C6   N3
CONECT      C11    4 C12  C15  N4   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  O1   H10  H11
CONECT      C14    4 C15  O1   H12  H13
CONECT      C15    4 C11  C14  H14  H15
CONECT      O      1 C10
CONECT      C6     3 C10  C5   N2
CONECT      C5     3 C6   C4   H16
CONECT      N3     3 C9   C10  H17
CONECT      N2     3 C7   C8   C6
CONECT      C4     3 C3   C7   C5
CONECT      C      3 C1   C3   H18
CONECT      N1     2 C2   C3
CONECT      N      2 C1   C2
CONECT      N4     3 C2   C11  H19
CONECT      O1     2 C13  C14
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C5
CONECT      H17    1 N3
CONECT      H18    1 C
CONECT      H19    1 N4
END   
HET    8QB             42
HETNAM     8QB 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-
HETNAM   2 8QB pyrrolo[1,2-a]pyrazin-1-one
FORMUL      8QB    C16 H19 N5 O2

RESIDUE   8QC     41
CONECT      CAW    4 OAU  H1   H2   H3
CONECT      OAU    2 CAW  CAP
CONECT      CAP    3 OAU  CAQ  CAO
CONECT      CAQ    3 CAP  CAR  H4
CONECT      CAR    3 CAQ  CAS  H5
CONECT      CAS    3 CAR BRAV  CAT
CONECT     BRAV    1 CAS
CONECT      CAT    3 CAS  CAO  H6
CONECT      CAO    3 CAP  CAT  SAL
CONECT      SAL    4 CAO  OAM  OAN  NAK
CONECT      OAM    1 SAL
CONECT      OAN    1 SAL
CONECT      NAK    3 SAL  CAB  H7
CONECT      CAB    3 NAK  CAC  CAA
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAG  CAE
CONECT      CAG    3 CAD  CAX  NAH
CONECT      CAX    4 CAG  H9   H10  H11
CONECT      NAH    2 CAG  OAI
CONECT      OAI    2 NAH  CAE
CONECT      CAE    3 CAD  OAI  CAF
CONECT      CAF    3 CAE  CAA  H12
CONECT      CAA    3 CAB  CAF  NAJ
CONECT      NAJ    3 CAA  CAY  H13
CONECT      CAY    4 NAJ  H14  H15  H16
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAT
CONECT      H7     1 NAK
CONECT      H8     1 CAC
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CAF
CONECT      H13    1 NAJ
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAY
END   
HET    8QC             41
HETNAM     8QC 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-be
HETNAM   2 8QC nzoxazol-5-yl]benzenesulfonamide
FORMUL      8QC    C16 H16 Br1 N3 O4 S1

RESIDUE   8QD     59
CONECT      C10    3 C09  C11 H101
CONECT      C15    4 C17  C05  C08  C16
CONECT      C17    4 C15  C18 H171 H172
CONECT      C20    4 C21  C22  C01  C19
CONECT      C21    4 C20 H211 H213 H212
CONECT      C22    4 C20  C23 H222 H221
CONECT      C24    4 C26  C23  O25 H241
CONECT      C26    4 C24  C01 H262 H261
CONECT      C01    4 C20  C26  C02 H011
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05  C19 H041
CONECT      C05    4 C15  C04  C06 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C15  C07  C09
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13 H121
CONECT      N13    2 C12  C14
CONECT      C14    3 C09  N13 H141
CONECT      C16    4 C15 H161 H163 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C20  C04  C18 H191
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    2 C24 H251
CONECT     H101    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 O25
END   
HET    8QD             59
HETNAM     8QD (3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3
HETNAM   2 8QD -ol
FORMUL      8QD    C24 H33 N1 O1

RESIDUE   8QE     44
CONECT      C1     3 C3   C5   C21
CONECT      C2     3 C4   C3   H1
CONECT      C4     3 C2   C6   N7
CONECT      C6     3 C4   C5   H2
CONECT      C8     3 C10  N12  N7
CONECT      C11    3 C13  C15  C9
CONECT      C13    3 C11  N16  N12
CONECT      C15    2 C11  N24
CONECT      N24    1 C15
CONECT      C9     3 C11  N14  C10
CONECT      N14    3 C9   H3   H4
CONECT      C10    3 C8   C9   H5
CONECT      N16    3 C13  C17  H6
CONECT      C17    4 N16  C20  C19  C18
CONECT      C20    4 C17  H7   H8   H9
CONECT      C19    4 C17  H10  H11  H12
CONECT      C18    4 C17  H13  H14  H15
CONECT      N12    2 C8   C13
CONECT      N7     3 C4   C8   H16
CONECT      C3     3 C1   C2   H17
CONECT      C5     3 C1   C6   H18
CONECT      C21    3 C1   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 N14
CONECT      H4     1 N14
CONECT      H5     1 C10
CONECT      H6     1 N16
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 N7
CONECT      H17    1 C3
CONECT      H18    1 C5
CONECT      H19    1 N23
CONECT      H20    1 N23
END   
HET    8QE             44
HETNAM     8QE 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-y
HETNAM   2 8QE l]amino]benzamide
FORMUL      8QE    C17 H20 N6 O1

RESIDUE   8QF     93
CONECT      C1     4 C2   C    C21  H1
CONECT      C2     4 C1   C3   C6   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      O1     2 S    H48
CONECT      C4     4 C3   C5   H5   H6
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 C18  S1
CONECT      C5     4 C4   C6   C11  H7
CONECT      C6     4 C2   C5   C7   C8
CONECT      C7     4 C6   H8   H9   H10
CONECT      O5     1 S1
CONECT      C8     4 C6   C9   H11  H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C9   C11  C15  H15
CONECT      C11    4 C5   C10  C12  H16
CONECT      O6     2 S1   H50
CONECT      O7     1 S1
CONECT      O11    1 S2
CONECT      S2     4 O11  O9   O10  O8
CONECT      O9     2 S2   H49
CONECT      O10    1 S2
CONECT      O8     2 S2   C19
CONECT      C19    4 O8   C20  C18  H17
CONECT      C20    4 C19  C14  H18  H19
CONECT      C14    4 C20  C13  C15  H20
CONECT      C13    4 C14  O    C12  H21
CONECT      O      2 C13  S
CONECT      S      4 O1   O2   O3   O
CONECT      C12    4 C11  C13  H22  H23
CONECT      C18    4 O4   C19  C17  H24
CONECT      S1     4 O4   O5   O6   O7
CONECT      C17    4 C18  C15  H25  H26
CONECT      C15    4 C10  C14  C17  C16
CONECT      C16    4 C15  H27  H28  H29
CONECT      C      4 C1   H30  H31  H32
CONECT      C21    4 C1   C22  H33  H34
CONECT      C22    4 C21  C23  H35  H36
CONECT      C23    4 C22  C24  H37  H38
CONECT      C24    4 C23  C27  C26  C25
CONECT      C27    4 C24  H39  H40  H41
CONECT      C26    4 C24  H42  H43  H44
CONECT      C25    4 C24  H45  H46  H47
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C18
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C27
CONECT      H42    1 C26
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 O1
CONECT      H49    1 O9
CONECT      H50    1 O6
END   
HET    8QF             93
HETNAM     8QF [(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~
HETNAM   2 8QF {R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-
HETNAM   3 8QF dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,
HETNAM   4 8QF 17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] 
HETNAM   5 8QF hydrogen sulfate
FORMUL      8QF    C28 H50 O12 S3

RESIDUE   8QG     16
CONECT      C11    3 C07  N10  H1
CONECT      C02    3 C03  S06  CL
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C07  S06
CONECT      C07    3 C11  C05  C08
CONECT      C08    3 C07  N09  H4
CONECT      N09    3 C08  N10  H5
CONECT      N10    2 C11  N09
CONECT      S06    2 C02  C05
CONECT      CL     1 C02
CONECT      H1     1 C11
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 N09
END   
HET    8QG             16
HETNAM     8QG 4-(5-chlorothiophen-2-yl)-1H-pyrazole
FORMUL      8QG    C7 H5 Cl1 N2 S1

RESIDUE   8QH     41
CONECT      CAA    4 CAR  H1   H2   H3
CONECT      CAF    3 CAQ  NAN  H4
CONECT      CAG    3 CAI  CAR  H5
CONECT      CAH    3 CAJ  CAR  H6
CONECT      CAI    3 CAG  CAT  H7
CONECT      CAJ    3 CAH  CAT  H8
CONECT      CAK    3 CAS  CAY  H9
CONECT      CAL    4 CAM  CAP  H10  H11
CONECT      CAM    4 CAL  CAW  H12  H13
CONECT      CAP    3 CAL  CAQ  OAB
CONECT      CAQ    3 CAF  CAP  CAX
CONECT      CAR    3 CAA  CAG  CAH
CONECT      CAS    3 CAK  CAU  OAC
CONECT      CAT    3 CAI  CAJ  NAN
CONECT      CAU    3 CAS  CAV  CL1
CONECT      CAV    3 CAU  CAZ  CL2
CONECT      CAW    3 CAM  CAX  CAY
CONECT      CAX    3 CAQ  CAW  OAO
CONECT      CAY    3 CAK  CAW  CAZ
CONECT      CAZ    3 CAV  CAY  OAO
CONECT      NAN    3 CAF  CAT  H14
CONECT      OAB    1 CAP
CONECT      OAC    2 CAS  H15
CONECT      OAO    2 CAX  CAZ
CONECT      CL1    1 CAU
CONECT      CL2    1 CAV
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 NAN
CONECT      H15    1 OAC
END   
HET    8QH             41
HETNAM     8QH (4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]me
HETNAM   2 8QH thylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
FORMUL      8QH    C20 H15 Cl2 N1 O3

RESIDUE   8QI     47
CONECT      C10    4 C11  O09  H1   H2
CONECT      C17    4 C08  O18  H3   H4
CONECT      C24    3 N06  N25  H5
CONECT      C26    3 C05  C27  N25
CONECT      C02    3 N01  N03  N04
CONECT      C05    3 C26  N04  N06
CONECT      C07    4 C08  N06  H6   H7
CONECT      C08    4 C17  C07  O09  H8
CONECT      C11    4 C10  O12  P13  H9
CONECT      C19    4 O18  P20  H10  H11
CONECT      C27    3 C26  N03  O28
CONECT      N01    3 C02  H12  H13
CONECT      N03    3 C02  C27  H14
CONECT      N04    2 C02  C05
CONECT      N06    3 C24  C05  C07
CONECT      N25    2 C24  C26
CONECT      O09    2 C10  C08
CONECT      O12    2 C11  H15
CONECT      O14    2 P13  H16
CONECT      O15    1 P13
CONECT      O16    2 P13  H17
CONECT      O18    2 C17  C19
CONECT      O21    1 P20
CONECT      O22    2 P20  H18
CONECT      O23    2 P20  H19
CONECT      O28    1 C27
CONECT      P13    4 C11  O14  O15  O16
CONECT      P20    4 C19  O21  O22  O23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 N01
CONECT      H13    1 N01
CONECT      H14    1 N03
CONECT      H15    1 O12
xxCONECT      H16    1 O14
xxCONECT      H17    1 O16
xxCONECT      H18    1 O22
xxCONECT      H19    1 O23
END   
HET    8QI             47
HETNAM     8QI ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(
HETNAM   2 8QI 2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphon
HETNAM   3 8QI ic acid
FORMUL      8QI    C11 H19 N5 O10 P2

RESIDUE   8QJ     32
CONECT      S7     2 O8   C9
CONECT      O8     2 S7   H1
CONECT      C9     3 S7   N10  N11
CONECT      N10    3 C9   C13  H2
CONECT      N11    2 C9   C12
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 N10  C12  H4
CONECT      C14    4 C12  C15  H5   H6
CONECT      C15    4 C14  C16  N19  H7
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H8
CONECT      O18    1 C16
CONECT      N19    4 C15  C20  C22  C23
CONECT      C20    4 N19  H9   H10  H11
CONECT      C22    4 N19  H12  H13  H14
CONECT      C23    4 N19  H15  H16  H17
CONECT      H1     1 O8
CONECT      H2     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 O17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
END   
HET    8QJ             32
HETNAM     8QJ (2~{S})-3-(2-oxidanylsulfanyl-1~{H}-imidazol-4-yl)-2-(t
HETNAM   2 8QJ rimethyl-$l^{4}-azanyl)propanoic acid
FORMUL      8QJ    C9 H16 N3 O3 S1

RESIDUE   8QK     40
CONECT      CAA    4 OAO  H1   H2   H3
CONECT      CAF    3 CAW  NAN  H4
CONECT      CAG    3 CAL  CAQ  H5
CONECT      CAH    3 CAJ  CAS  H6
CONECT      CAI    3 CAK  CAS  H7
CONECT      CAJ    3 CAH  CAU  H8
CONECT      CAK    3 CAI  CAU  H9
CONECT      CAL    3 CAG  CAY  H10
CONECT      CAM    3 CAR  CAX  H11
CONECT      CAQ    3 CAG  CAW  OAB
CONECT      CAR    3 CAM  CAT  CL1
CONECT      CAS    3 CAH  CAI  NAN
CONECT      CAT    3 CAR  CAV  OAC
CONECT      CAU    3 CAJ  CAK  OAO
CONECT      CAV    3 CAT  CBA  CL2
CONECT      CAW    3 CAF  CAQ  CAZ
CONECT      CAX    3 CAM  CBA  OAP
CONECT      CAY    3 CAL  CAZ  CBA
CONECT      CAZ    3 CAW  CAY  OAP
CONECT      CBA    3 CAV  CAX  CAY
CONECT      NAN    2 CAF  CAS
CONECT      OAB    2 CAQ  H12
CONECT      OAC    2 CAT  H13
CONECT      OAO    2 CAA  CAU
CONECT      OAP    2 CAX  CAZ
CONECT      CL1    1 CAR
CONECT      CL2    1 CAV
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 OAB
CONECT      H13    1 OAC
END   
HET    8QK             40
HETNAM     8QK 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminometh
HETNAM   2 8QK yl]dibenzofuran-2,7-diol
FORMUL      8QK    C20 H13 Cl2 N1 O4

RESIDUE   8QL     51
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     3 C6   C18  C3
CONECT      C6     4 C5   C7   O1   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C14  C9   H7
CONECT      C10    4 C11  C9   H8   H9
CONECT      C13    4 C12  H10  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C17    4 C16  C12  H15  H16
CONECT      O1     2 C6   H17
CONECT      C18    3 C5   C    H18
CONECT      C      4 C18  O    C1   H19
CONECT      O      2 C    H20
CONECT      C14    4 C8   C15  C12  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C12    4 C13  C17  C14  C11
CONECT      C11    4 C10  C12  H24  H25
CONECT      C9     4 C8   C10  C3   H26
CONECT      C3     4 C4   C5   C9   C2
CONECT      C2     4 C3   C1   H27  H28
CONECT      C1     4 C    C2   H29  H30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 O1
CONECT      H18    1 C18
CONECT      H19    1 C
CONECT      H20    1 O
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C9
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      H29    1 C1
CONECT      H30    1 C1
END   
HET    8QL             51
HETNAM     8QL (3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11
HETNAM   2 8QL ,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren
HETNAM   3 8QL e-3,6-diol
FORMUL      8QL    C19 H30 O2

RESIDUE   8QM     22
CONECT      C10    4 C07  C11  C12  H1
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C04  C08  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C10  C11  H9   H10
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
END   
HET    8QM             22
HETNAM     8QM 4-cyclopropylbenzoic acid
FORMUL      8QM    C10 H10 O2

RESIDUE   8QN     51
CONECT      O2P    2 P10  H1
CONECT      P10    4 O2P  O1P  O3P  O5'
CONECT      O1P    1 P10
CONECT      O3P    2 P10  C
CONECT      C      3 O3P  CA   O
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   OG1  CG2  H6
CONECT      OG1    2 CB   H7
CONECT      CG2    4 CB   H8   H9   H10
CONECT      O      1 C
CONECT      O5'    2 P10  C5'
CONECT      C5'    4 O5'  C4'  H11  H12
CONECT      C4'    4 C5'  C3'  O4'  H13
CONECT      C3'    4 C4'  O3'  C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      C2'    4 C3'  O2'  C1'  H16
CONECT      O2'    2 C2'  H17
CONECT      C1'    4 C2'  O4'  N9   H18
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H19
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H20
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H21  H22
xxCONECT      H1     1 O2P
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 OG1
CONECT      H8     1 CG2
CONECT      H9     1 CG2
CONECT      H10    1 CG2
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
CONECT      H18    1 C1'
CONECT      H19    1 C8
CONECT      H20    1 C2
CONECT      H21    1 N6
CONECT      H22    1 N6
END   
HET    8QN             51
HETNAM     8QN [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   2 8QN is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2
HETNAM   3 8QN ~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate
FORMUL      8QN    C14 H21 N6 O9 P1

RESIDUE   8QO     29
CONECT      C6     3 C11  C2   H1
CONECT      C11    3 C6   C13  H2
CONECT      C9     3 C13  C5   H3
CONECT      C2     3 C6   C5   C1
CONECT      C13    3 C11  C9   O14
CONECT      C5     3 C9   C2   O10
CONECT      C1     3 C2   N3   N4
CONECT      C7     4 C8   N3   H4   H5
CONECT      C8     4 C7   C12  N4   H6
CONECT      C12    4 C8   H7   H8   H9
CONECT      C15    4 O14  H10  H11  H12
CONECT      N3     2 C1   C7
CONECT      N4     3 C1   C8   H13
CONECT      O10    2 C5   H14
CONECT      O14    2 C13  C15
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C9
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 N4
CONECT      H14    1 O10
END   
HET    8QO             29
HETNAM     8QO 5-methoxy-2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl
HETNAM   2 8QO ]phenol
FORMUL      8QO    C11 H14 N2 O2

RESIDUE   8QP     42
CONECT      C2     3 C3   C7   C1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C2   C6   N
CONECT      C9     3 C6   C8   C10
CONECT      C15    4 C16  C12  H4   H5
CONECT      O1     1 C16
CONECT      C16    3 C15  O1   O2
CONECT      O2     2 C16  H6
CONECT      C12    4 C15  C13  C8   O
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  H9   H10  H11
CONECT      C8     3 C9   C12  N
CONECT      N      3 C7   C8   H12
CONECT      C1     4 C2   C    H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      O      2 C12  C11
CONECT      C11    4 O    C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 O2
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C10
CONECT      H21    1 C10
END   
HET    8QP             42
HETSYN     8QP (S)-Etodolac
HETNAM     8QP [(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-
HETNAM   2 8QP 1-yl]acetic acid
FORMUL      8QP    C17 H21 N1 O3

RESIDUE   8QQ     72
CONECT      N      2 C2   C1
CONECT      C      3 C3   N2   C1
CONECT      O      1 C3
CONECT      F2     1 C17
CONECT      C17    4 F2   F    F1   C15
CONECT      F      1 C17
CONECT      F1     1 C17
CONECT      C15    4 C17  C16  C14  H1
CONECT      C16    3 C15  C28  C24
CONECT      C28    3 C16  C27  H2
CONECT      C27    3 C28  C26  H3
CONECT      C26    3 C27  C25  H4
CONECT      C25    3 C26  C24  H5
CONECT      C24    3 C16  C25  H6
CONECT      C14    4 C15  C13  H7   H8
CONECT      C13    3 C14  O1   N4
CONECT      O1     1 C13
CONECT      N4     3 C13  C10  C11
CONECT      C10    4 N4   C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C11    4 N4   C12  H13  H14
CONECT      C12    4 C11  C8   H15  H16
CONECT      C8     4 C9   C12  O2   C7
CONECT      O2     2 C8   H17
CONECT      C7     4 C8   N1   H18  H19
CONECT      N1     3 C7   C2   C3
CONECT      C2     3 N    N1   H20
CONECT      C3     3 C    O    N1
CONECT      N2     2 C    N3
CONECT      N3     3 N2   C5   C4
CONECT      C5     4 N3   H21  H22  H23
CONECT      C4     3 N3   C1   C6
CONECT      C1     3 N    C    C4
CONECT      C6     3 C4   C22  C18
CONECT      C22    3 C6   C21  H24
CONECT      C21    3 C22  C20  H25
CONECT      C20    3 C21  C23  C19
CONECT      C23    4 C20  N5   H26  H27
CONECT      N5     3 C23  H28  H29
CONECT      C19    3 C20  C18  H31
CONECT      C18    3 C6   C19  H32
CONECT      H1     1 C15
CONECT      H2     1 C28
CONECT      H3     1 C27
CONECT      H4     1 C26
CONECT      H5     1 C25
CONECT      H6     1 C24
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 O2
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C2
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C22
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 N5
CONECT      H29    1 N5
CONECT      H31    1 C19
CONECT      H32    1 C18
END   
HET    8QQ             72
HETNAM     8QQ 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3
HETNAM   2 8QQ ~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin
HETNAM   3 8QQ -4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
FORMUL      8QQ    C29 H31 F3 N6 O3

RESIDUE   8QR     15
CONECT      C02    3 C06  N03  O01
CONECT      C04    4 C05  N03  H1   H2
CONECT      C05    4 C04  C06  H3   H4
CONECT      C06    4 C02  C05  N07  H5
CONECT      N03    3 C02  C04  H6
CONECT      N07    3 C06  H7   H8
CONECT      O01    1 C02
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 N03
CONECT      H7     1 N07
CONECT      H8     1 N07
END   
HET    8QR             15
HETSYN     8QR (3R)-3-azanylpyrrolidin-2-one
HETNAM     8QR (3R)-3-aminopyrrolidin-2-one
FORMUL      8QR    C4 H8 N2 O

RESIDUE   8QS     42
CONECT      C10    4 C11  C9   H1   H2
CONECT      C11    4 C10  O    H3   H4
CONECT      O1     2 C16  H5
CONECT      C16    3 O1   O2   C15
CONECT      O2     1 C16
CONECT      C15    4 C16  C12  H6   H7
CONECT      C12    4 C15  C13  C8   O
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  H10  H11  H12
CONECT      C8     3 C12  N    C9
CONECT      N      3 C8   C7   H13
CONECT      C7     3 N    C2   C6
CONECT      C2     3 C7   C1   C3
CONECT      C1     4 C2   C    H14  H15
CONECT      C      4 C1   H16  H17  H18
CONECT      O      2 C11  C12
CONECT      C9     3 C10  C8   C6
CONECT      C6     3 C7   C9   C5
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C5   C3   H20
CONECT      C3     3 C2   C4   H21
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 O1
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C3
END   
HET    8QS             42
HETSYN     8QS (R)-Etodolac
HETNAM     8QS [(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-
HETNAM   2 8QS 1-yl]acetic acid
FORMUL      8QS    C17 H21 N1 O3

RESIDUE   8QT     54
CONECT      C4     3 N1   N2   N7
CONECT      C14    4 N6   C15  C16  H1
CONECT      C5     3 C12  N2   N3
CONECT      C6     4 C7   N3   H2   H3
CONECT      C11    3 C7   N4   H4
CONECT      C7     3 C6   C11  C8
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   N4   H7
CONECT      C12    3 C5   N5   C17
CONECT      C13    3 N5   N6   H8
CONECT      N1     3 C4   C3   H9
CONECT      N2     2 C4   C5
CONECT      C3     4 N1   C2   C18  H10
CONECT      N3     3 C5   C6   H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     4 C3   C1   H15  H16
CONECT      N4     2 C11  C10
CONECT      N5     2 C12  C13
CONECT      N6     3 C14  C13  C17
CONECT      C15    4 C14  H17  H18  H19
CONECT      C16    4 C14  H20  H21  H22
CONECT      C17    3 C12  N6   N7
CONECT      N7     2 C4   C17
CONECT      C18    4 C3   C19  O1   H23
CONECT      C19    4 C18  H24  H25  H26
CONECT      O1     2 C18  H27
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 N3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 O1
END   
HET    8QT             54
HETSYN     8QT CCT068127
HETNAM     8QT (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylam
HETNAM   2 8QT ino)purin-2-yl]amino]pentan-2-ol
FORMUL      8QT    C19 H27 N7 O1

RESIDUE   8QU     33
CONECT      C4     4 N1   C3   H1   H2
CONECT      C5     4 N1   C1   H3   H4
CONECT      C6     3 C11  C7   N1
CONECT      C11    3 C6   C10  N3
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C11  C9   N4
CONECT      C12    3 C1   O4   O5
CONECT      N1     3 C4   C5   C6
CONECT      N2     3 C9   O1   O2
CONECT      C3     4 C4   C2   H7   H8
CONECT      N3     2 C11  O3
CONECT      C1     4 C5   C12  C2   H9
CONECT      O1     1 N2
CONECT      C2     4 C3   C1   H10  H11
CONECT      N4     2 C10  O3
CONECT      O4     1 C12
CONECT      O5     2 C12  H12
CONECT      O3     2 N3   N4
CONECT      O2     1 N2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 O5
END   
HET    8QU             33
HETNAM     8QU (3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-c
HETNAM   2 8QU arboxylic acid
FORMUL      8QU    C12 H12 N4 O5

RESIDUE   8QV     56
CONECT      C27    3 C28  C26  H1
CONECT      C28    4 C27  O29  H2   H21
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H3   H4
CONECT      C31    4 C30  C26  H5   H22
CONECT      C26    3 C27  C31  C13
CONECT      C13    3 C26  C15  N12
CONECT      C15    3 C13  C14  H6
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  C10  H7
CONECT      C10    3 C11  O9   C14
CONECT      O9     2 C10  C4
CONECT      C14    3 C15  C10  C7
CONECT      C7     4 C14  C16  N19  C5
CONECT      C16    4 C7   O17  H8   H9
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  N19  N20
CONECT      N19    2 C7   C18
CONECT      N20    3 C18  H10  H11
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H12
CONECT      C4     3 O9   C5   C3
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C6   C2   C8
CONECT      C8     3 C1   C21  C25
CONECT      C21    3 C8   C22  H15
CONECT      C25    3 C8   N24  H16
CONECT      N24    2 C25  C23
CONECT      C23    3 N24  C22  H17
CONECT      C22    3 C21  C23  C32
CONECT      C32    2 C22  C33
CONECT      C33    2 C32  C34
CONECT      C34    4 C33  H18  H19  H20
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C15
CONECT      H7     1 C11
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 N20
CONECT      H11    1 N20
CONECT      H12    1 C6
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C21
CONECT      H16    1 C25
CONECT      H17    1 C23
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C28
CONECT      H22    1 C31
END   
HET    8QV             56
HETNAM     8QV (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl
HETNAM   2 8QV )pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5
HETNAM   3 8QV ,4'-[1,3]oxazol]-2'-amine
FORMUL      8QV    C27 H22 N4 O3

RESIDUE   8QW     66
CONECT      C1     3 N5   C3   N8
CONECT      C2     3 C4   C3   H1
CONECT      C4     3 C2   C6   C10
CONECT      C6     3 C4   N5   H2
CONECT      C12    3 C14  C16  N11
CONECT      C13    3 C14  C15  H3
CONECT      C14    3 C12  C13  H4
CONECT      C15    3 C13  C17  S27
CONECT      C16    3 C12  O31  C17
CONECT      F40    1 C36
CONECT      C36    3 F40  C38  C34
CONECT      C38    3 C36  C37  H5
CONECT      C37    3 C38  C26  H6
CONECT      C34    3 C36  C35  H7
CONECT      C35    3 C34  C26  H8
CONECT      C26    3 C37  C35  C25
CONECT      C25    4 C26  C39  C24  H9
CONECT      C39    4 C25  H10  H11  H12
CONECT      C24    3 C25  O33  N23
CONECT      O33    1 C24
CONECT      N23    3 C24  C20  H13
CONECT      C20    3 N23  C22  C18
CONECT      C22    3 C20  C21  H14
CONECT      C21    3 C22  C10  H15
CONECT      C10    3 C4   C21  C19
CONECT      C19    3 C10  C18  H16
CONECT      C18    3 C20  C19  H17
CONECT      N5     3 C1   C6   N7
CONECT      C3     3 C1   C2   H18
CONECT      N8     2 C1   C9
CONECT      C9     3 N8   N7   N11
CONECT      N7     2 N5   C9
CONECT      N11    3 C12  C9   H19
CONECT      O31    2 C16  C32
CONECT      C32    4 O31  H20  H21  H22
CONECT      C17    3 C15  C16  H23
CONECT      S27    4 C15  C30  O29  O28
CONECT      C30    4 S27  H24  H25  H26
CONECT      O29    1 S27
CONECT      O28    1 S27
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C38
CONECT      H6     1 C37
CONECT      H7     1 C34
CONECT      H8     1 C35
CONECT      H9     1 C25
CONECT      H10    1 C39
CONECT      H11    1 C39
CONECT      H12    1 C39
CONECT      H13    1 N23
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C3
CONECT      H19    1 N11
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C17
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C30
END   
HET    8QW             66
HETNAM     8QW (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-met
HETNAM   2 8QW hylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin
HETNAM   3 8QW -6-yl]phenyl]propanamide
FORMUL      8QW    C29 H26 F1 N5 O4 S1

RESIDUE   8QX     57
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C09  C14  F16
CONECT      C22    4 N21  C23  H2   H3
CONECT      C24    4 C23  C25  H4   H5
CONECT      C26    4 C25  N27  H6   H7
CONECT      C28    4 N27  C29  C30  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    3 C01  N03  N21
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C18
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  H13
CONECT      C07    3 C06  O08  N17
CONECT      O08    2 C07  C09
CONECT      C09    3 C10  C15  O08
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  C14  BR1
CONECT      C14    3 C15  C12  H15
CONECT      N17    2 C07  C18
CONECT      C18    3 C04  N17  C19
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C22  C02  C19
CONECT      C23    4 C22  C24  C31  H16
CONECT      C25    4 C24  C26  H17  H18
CONECT      N27    3 C26  C28  C31
CONECT      C29    4 C28  H20  H21  H22
CONECT      C30    4 C28  H23  H24  H25
CONECT      C31    4 C23  N27  H26  H27
CONECT      BR1    1 C12
CONECT      F16    1 C15
CONECT      H1     1 C10
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
END   
HET    8QX             57
HETNAM     8QX 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})
HETNAM   2 8QX -1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimi
HETNAM   3 8QX din-4-one
FORMUL      8QX    C23 H26 Br1 F1 N4 O2

RESIDUE   8QY     52
CONECT      C02    3 N03  N12  O01
CONECT      C04    4 C05  C11  N03  H1
CONECT      C05    4 C04  C06  H2   H3
CONECT      C06    3 C05  C07  C10
CONECT      C07    3 C06  S08  H4
CONECT      C09    3 C10  S08  H5
CONECT      C10    3 C06  C09  H6
CONECT      C11    4 C04  H7   H8   H9
CONECT      C13    4 C14  N12  H10  H11
CONECT      C14    4 C13  C15  N23  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C21  O20
CONECT      C21    3 C19  C22  H17
CONECT      C22    3 C16  C21  H18
CONECT      C24    4 N23  H19  H20  H21
CONECT      C25    4 N23  H22  H23  H24
CONECT      N03    3 C02  C04  H25
CONECT      N12    3 C02  C13  H26
CONECT      N23    3 C14  C24  C25
CONECT      O01    1 C02
CONECT      O20    2 C19  H28
CONECT      S08    2 C07  C09
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N03
CONECT      H26    1 N12
CONECT      H28    1 O20
END   
HET    8QY             52
HETNAM     8QY N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'
HETNAM   2 8QY -[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
FORMUL      8QY    C19 H27 N3 O2 S1

RESIDUE   8QZ    108
CONECT      O46    1 C45
CONECT      C45    3 O46  C47  N44
CONECT      C47    4 C45  O48  H1   H2
CONECT      O48    2 C47  C49
CONECT      C49    4 O48  H3   H4   H5
CONECT      N44    3 C45  C43  C51
CONECT      C43    4 N44  C42  H6   H7
CONECT      C42    4 C43  N41  H8   H9
CONECT      C51    4 N44  C52  H10  H11
CONECT      C52    4 C51  N41  H12  H13
CONECT      N41    3 C42  C52  C40
CONECT      C40    3 N41  C39  C53
CONECT      C39    3 C40  C38  H14
CONECT      C38    3 C39  C37  H15
CONECT      C53    3 C40  C54  H16
CONECT      C54    3 C53  O55  C37
CONECT      O55    2 C54  C56
CONECT      C56    4 O55  H17  H18  H19
CONECT      C37    3 C38  C54  N36
CONECT      N36    3 C37  C35  H20
CONECT      C35    3 N36  N1   N34
CONECT      N1     2 C35  C2
CONECT      N34    2 C35  C4
CONECT      C4     3 N34  N5   C3
CONECT      N5     3 C4   C33  C6
CONECT      C33    3 N5   C32  H21
CONECT      C32    3 C33  C9   H22
CONECT      C9     3 C32  C6   C10
CONECT      C6     3 N5   C9   C7
CONECT      C7     4 C6   C8   H23  H52
CONECT      C8     4 C7   C3   H24  H53
CONECT      C3     3 C4   C8   C2
CONECT      C2     3 N1   C3   H25
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H26
CONECT      C13    3 N12  C29  C14
CONECT      C29    3 C13  C30  N28
CONECT      C30    4 C29  C31  H27  H28
CONECT      C31    4 C30  H29  H30  H31
CONECT      N28    2 C29  N17
CONECT      N17    3 N28  C14  C18
CONECT      C14    3 C13  N17  C15
CONECT      C15    4 C14  C16  H32  H33
CONECT      C16    4 C15  H34  H35  H36
CONECT      C18    4 N17  C19  H37  H38
CONECT      C19    4 C18  O20  H39  H40
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H41  H42
CONECT      C22    4 C21  O23  H43  H44
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H45  H46
CONECT      C25    4 C24  O26  H47  H48
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  H49  H50  H51
CONECT      H1     1 C47
CONECT      H2     1 C47
CONECT      H3     1 C49
CONECT      H4     1 C49
CONECT      H5     1 C49
CONECT      H6     1 C43
CONECT      H7     1 C43
CONECT      H8     1 C42
CONECT      H9     1 C42
CONECT      H10    1 C51
CONECT      H11    1 C51
CONECT      H12    1 C52
CONECT      H13    1 C52
CONECT      H14    1 C39
CONECT      H15    1 C38
CONECT      H16    1 C53
CONECT      H17    1 C56
CONECT      H18    1 C56
CONECT      H19    1 C56
CONECT      H20    1 N36
CONECT      H21    1 C33
CONECT      H22    1 C32
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H25    1 C2
CONECT      H26    1 N12
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C21
CONECT      H42    1 C21
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C25
CONECT      H48    1 C25
CONECT      H49    1 C27
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C7
CONECT      H53    1 C8
END   
HET    8QZ            108
HETNAM     8QZ ~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl
HETNAM   2 8QZ ]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)pi
HETNAM   3 8QZ perazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]in
HETNAM   4 8QZ dolizine-7-carboxamide
FORMUL      8QZ    C39 H53 N9 O7

RESIDUE   8R0     37
CONECT      C4     3 C3   O5   N6
CONECT      C7     4 C8   C15  N6   H1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C7   O16  N17
CONECT      C20    3 C19  C1   H6
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C14    3 C13  C9   H9
CONECT      C9     3 C8   C10  C14
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H10
CONECT      C18    3 N17  C19  C3
CONECT      C19    3 C20  C18  H11
CONECT      C1     3 C20  C2   H12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C18  C2
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C23
CONECT      C23    4 N6   H16  H14  H15
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 N17
CONECT      H11    1 C19
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H16    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
END   
HET    8R0             37
HETNAM     8R0 (3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodia
HETNAM   2 8R0 zepine-2,5-dione
FORMUL      8R0    C17 H16 N2 O2

RESIDUE   8R1     17
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  N07  H6
CONECT      C04    3 C03  N06  O05
CONECT      N06    3 C04  H7   H8
CONECT      N07    3 C03  H9   H10
CONECT      O05    1 C04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 N06
CONECT      H8     1 N06
CONECT      H9     1 N07
CONECT      H10    1 N07
END   
HET    8R1             17
HETSYN     8R1 (2R)-2-azanylbutanamide
HETNAM     8R1 (R)-2-Aminobutanamide
FORMUL      8R1    C4 H10 N2 O

RESIDUE   8R2     43
CONECT      CAM    3 CAY  CAV  HAM
CONECT      CAY    3 CAM  CAW  CAX
CONECT      CAW    3 CAY  CAF  CAS
CONECT      CAF    2 CAW  NAA
CONECT      NAA    1 CAF
CONECT      CAS    3 CAW  NAB  NAP
CONECT      NAB    3 CAS HAB1 HAB2
CONECT      NAP    3 CAS  CAX  HAP
CONECT      CAX    3 CAY  NAP  CAL
CONECT      CAL    3 CAX  CAK  HAL
CONECT      CAK    3 CAL  CAV  HAK
CONECT      CAV    3 CAM  CAK  OAQ
CONECT      OAQ    2 CAV  CAU
CONECT      CAU    3 OAQ  CAJ  CAI
CONECT      CAJ    3 CAU  CAH  HAJ
CONECT      CAH    3 CAJ  CAT  HAH
CONECT      CAI    3 CAU  CAG  HAI
CONECT      CAG    3 CAI  CAT  HAG
CONECT      CAT    3 CAH  CAG  NAO
CONECT      NAO    3 CAT  C    HAO
CONECT      C      3 NAO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   HG
CONECT      HAM    1 CAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAP    1 NAP
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAO    1 NAO
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HG     1 OG
END   
HET    8R2             43
HETNAM     8R2 (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]p
HETNAM   2 8R2 henyl]-3-hydroxy-propanamide
FORMUL      8R2    C18 H17 N5 O3

RESIDUE   8R3     63
CONECT      C1     3 O2   N16  C3
CONECT      O2     1 C1
CONECT      O32    2 C31  H1
CONECT      C31    3 O32  O33  C26
CONECT      O33    1 C31
CONECT      C26    3 C31  C25  C27
CONECT      C25    3 C26  C21  H2
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C21  H5
CONECT      C21    3 C25  C29  N20
CONECT      N20    3 C21  C19  H6
CONECT      C19    3 N20  O30  C17
CONECT      O30    1 C19
CONECT      C17    4 C19  N16  H7   H8
CONECT      N16    3 C1   C17  C15
CONECT      C15    4 N16  C13  H9   H10
CONECT      C13    3 C15  N14  N12
CONECT      N14    2 C13  N62
CONECT      N62    3 N14  C68  C63
CONECT      C68    4 N62  H12  H13  H14
CONECT      C63    4 N62  H15  H16  H17
CONECT      N12    3 C13  C11  H30
CONECT      C11    4 N12  C3   H18  H19
CONECT      C3     4 C1   C11  C4   H20
CONECT      C4     4 C3   C5   H21  H22
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H23
CONECT      C6     3 C5   O23  C7
CONECT      O23    2 C6   C24
CONECT      C24    4 O23  H24  H25  H26
CONECT      C7     3 C6   C8   H27
CONECT      C8     3 C7   C9   H28
CONECT      C9     3 C10  C8   CL2
CONECT      CL2    1 C9
CONECT      H1     1 O32
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 N20
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H12    1 C68
CONECT      H13    1 C68
CONECT      H14    1 C68
CONECT      H15    1 C63
CONECT      H16    1 C63
CONECT      H17    1 C63
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C10
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H30    1 N12
END   
HET    8R3             63
HETNAM     8R3 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-
HETNAM   2 8R3 3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepa
HETNAM   3 8R3 n-1-yl]ethanoylamino]benzoic acid
FORMUL      8R3    C24 H28 Cl1 N5 O5

RESIDUE   8R4     50
CONECT      C4     3 C5   C8   C3
CONECT      C14    3 C13  O3   H14
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C13  C1
CONECT      C11    4 C10  C12  H11  H10
CONECT      C7     3 C3   O1   O2
CONECT      C8     4 C4   C9   C12  H5
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C11  C9   H9   H8
CONECT      C12    4 C11  C8   H12  H13
CONECT      C13    3 C14  C6   C16
CONECT      N1     2 C15  C19
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      O1     2 C7   H4
CONECT      O2     1 C7
CONECT      O3     2 C14  C15
CONECT      C15    3 N1   O3   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N1   C18  H16
CONECT      C20    3 C18  C21  C25
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C20  C24  H21
CONECT      H14    1 C14
CONECT      H3     1 C5
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 O1
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
END   
HET    8R4             50
HETNAM     8R4 2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoi
HETNAM   2 8R4 c acid
FORMUL      8R4    C25 H21 N1 O3

RESIDUE   8R5     39
CONECT      N1     2 C12  C16
CONECT      C4     3 C9   O1   C3
CONECT      C5     3 C6   C9   N
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     3 C7   O3   O2
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C16  C14  H7
CONECT      CL     1 C11
CONECT      C11    3 C10  CL   C2
CONECT      C9     3 C4   C5   C10
CONECT      O3     1 C8
CONECT      O2     2 C8   H8
CONECT      N      2 C5   O1
CONECT      O1     2 C4   N
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C11  C3   O
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    C12  H10
CONECT      C      4 C1   H11  H12  H13
CONECT      C12    3 N1   C13  C1
CONECT      C16    3 N1   C15  H14
CONECT      C14    3 C13  C15  H15
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 O2
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C16
CONECT      H15    1 C14
END   
HET    8R5             39
HETNAM     8R5 3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-ben
HETNAM   2 8R5 zoxazol-3-yl]propanoic acid
FORMUL      8R5    C17 H15 Cl1 N2 O4

RESIDUE   8R6     61
CONECT      O29    1 C27
CONECT      C27    3 O29  O26  C22
CONECT      O26    2 C27  C25
CONECT      C25    3 O26  C33  C24
CONECT      C33    3 C25  C32  H1
CONECT      C32    3 C33  N34  C31
CONECT      N34    2 C32  N2
CONECT      C31    3 C32  C30  H4
CONECT      C30    3 C31  C24  H5
CONECT      C24    3 C25  C30  C23
CONECT      C23    3 C24  C28  C22
CONECT      C28    4 C23  H6   H7   H8
CONECT      C22    3 C27  C23  C21
CONECT      C21    4 C22  C19  H9   H10
CONECT      C19    3 C21  O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C17  H11
CONECT      C17    4 N18  C16  H12  H13
CONECT      C16    4 C17  C15  H14  H15
CONECT      C15    4 C16  C14  H16  H17
CONECT      C14    4 C15  C6   H18  H19
CONECT      C6     4 C14  C7   N1   H20
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H21
CONECT      N1     3 C6   C2   C10
CONECT      C2     4 N1   C3   H23  H24
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   H25
CONECT      C10    4 N1   C11  H26  H27
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H28
CONECT      O13    1 C11
CONECT      H1     1 C33
CONECT      H4     1 C31
CONECT      H5     1 C30
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 N18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C6
CONECT      H21    1 O9
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 O5
CONECT      H26    1 C10
CONECT      H27    1 C10
CONECT      H28    1 O12
CONECT      N2     2 N34  N3
CONECT      N3     1 N2
END   
HET    8R6             61
HETNAM     8R6 (2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-y
HETNAM   2 8R6 l)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexa
HETNAM   3 8R6 noic acid
FORMUL      8R6    C22 H25 N5 O9

RESIDUE   8R7     47
CONECT      C4     3 C12  C3   H3
CONECT      C14    3 C13  C15  H14
CONECT      C5     3 C6   C11  C2
CONECT      C6     4 C5   C7   C10  H4
CONECT      C11    3 C5   C12  H13
CONECT      C7     4 C6   C8   H6   H5
CONECT      C8     4 C7   C9   H8   H7
CONECT      C9     4 C8   C10  H10  H9
CONECT      C10    4 C6   C9   H12  H11
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C14  C12  C22
CONECT      N1     2 C15  C16
CONECT      C3     3 C4   C2   H2
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C2   O3
CONECT      C2     3 C5   C3   C1
CONECT      C15    3 C14  N1   H15
CONECT      C16    3 N1   C17  C22
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  O2   C20
CONECT      O2     2 C18  C19
CONECT      C19    4 O2   H19  H17  H18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C16  C21
CONECT      O3     1 C1
CONECT      H3     1 C4
CONECT      H14    1 C14
CONECT      H4     1 C6
CONECT      H13    1 C11
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H10    1 C9
CONECT      H9     1 C9
CONECT      H12    1 C10
CONECT      H11    1 C10
CONECT      H2     1 C3
CONECT      H1     1 O1
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H19    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    8R7             47
HETNAM     8R7 2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid
FORMUL      8R7    C22 H21 N1 O3

RESIDUE   8R8     40
CONECT      N1     2 C12  C16
CONECT      C4     3 C9   O1   C3
CONECT      C5     3 N    O2   O1
CONECT      C6     4 C7   N    H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     3 C7   O4   O3
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C16  C14  H7
CONECT      CL     1 C11
CONECT      C11    3 C10  CL   C2
CONECT      C9     3 C4   C10  N
CONECT      N      3 C5   C6   C9
CONECT      O4     1 C8
CONECT      O3     2 C8   H8
CONECT      O2     1 C5
CONECT      O1     2 C4   C5
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C11  C3   O
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    C12  H10
CONECT      C      4 C1   H11  H12  H13
CONECT      C12    3 N1   C13  C1
CONECT      C16    3 N1   C15  H14
CONECT      C14    3 C13  C15  H15
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 O3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C16
CONECT      H15    1 C14
END   
HET    8R8             40
HETNAM     8R8 3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-y
HETNAM   2 8R8 lethoxy]-1,3-benzoxazol-3-yl]propanoic acid
FORMUL      8R8    C17 H15 Cl1 N2 O5

RESIDUE   8R9     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C2   C3   H4
CONECT      C3     4 N1   C4   C15  H5
CONECT      C4     3 C3   N2   O4
CONECT      N2     2 C4   O2
CONECT      O2     2 N2   C5
CONECT      C5     3 O2   O3   N3
CONECT      O3     1 C5
CONECT      N3     3 C5   C6   H6
CONECT      C6     3 N3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O4     2 C4   C12
CONECT      C12    4 O4   C13  C14  H12
CONECT      C13    4 C12  O5   H13  H14
CONECT      O5     2 C13  S1
CONECT      S1     4 O5   O6   O7   O8
CONECT      O6     1 S1
CONECT      O7     2 S1   H19
CONECT      O8     1 S1
CONECT      C14    4 C12  O9   C15  H15
CONECT      O9     2 C14  H16
CONECT      C15    4 C3   C14  O10  H17
CONECT      O10    2 C15  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 O9
CONECT      H17    1 C15
CONECT      H18    1 O10
CONECT      H19    1 O7
END   
HET    8R9             48
HETNAM     8R9 [[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfoo
HETNAM   2 8R9 xymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
FORMUL      8R9    C15 H19 N3 O10 S

RESIDUE   8RA     30
CONECT      N1     3 C6   C2   C3
CONECT      N3     2 C7   C11
CONECT      C4     4 C3   N2   H1   H2
CONECT      C5     4 C6   N2   H3   H4
CONECT      C6     4 N1   C5   H5   H6
CONECT      C7     3 N3   C8   N2
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C9   C11  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H12  H13
CONECT      N2     3 C4   C5   C7
CONECT      C9     3 C8   C10  H14
CONECT      C11    3 N3   C10  H15
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
END   
HET    8RA             30
HETNAM     8RA 1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
FORMUL      8RA    C11 H15 N3 O1

RESIDUE   8RB     41
CONECT      N1     2 C15  N2
CONECT      C4     3 C9   O1   C3
CONECT      C5     3 C6   C9   N
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     3 C7   O3   O2
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 N1   C16  C14
CONECT      CL     1 C11
CONECT      C11    3 C10  CL   C2
CONECT      C9     3 C4   C5   C10
CONECT      O3     1 C8
CONECT      O2     2 C8   H7
CONECT      N      2 C5   O1
CONECT      O1     2 C4   N
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C11  C3   O
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    C12  H9
CONECT      C      4 C1   H10  H11  H12
CONECT      C12    3 C13  C1   N2
CONECT      N2     2 N1   C12
CONECT      C16    4 C15  H13  H14  H15
CONECT      C14    3 C13  C15  H16
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 O2
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C14
END   
HET    8RB             41
HETNAM     8RB 3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)eth
HETNAM   2 8RB oxy]-1,2-benzoxazol-3-yl]propanoic acid
FORMUL      8RB    C17 H16 Cl1 N3 O4

RESIDUE   8RC     83
CONECT      C12    3 C11  C13  H1
CONECT      C14    3 C15  C13  H2
CONECT      C11    3 C12  C10  H3
CONECT      C15    3 C14  C10  H4
CONECT      C13    3 C12  C14  N16
CONECT      C10    3 C11  C15  N7
CONECT      C1     3 C2   C29  N6
CONECT      C5     3 C4   C9   N6
CONECT      C2     3 C1   N3   N7
CONECT      C4     3 C5   N3   O8
CONECT      C29    3 C1   N31  O30
CONECT      C38    3 C40  N35  O39
CONECT      C18    4 C17  C19  H5   H6
CONECT      C20    4 C21  C19  H7   H8
CONECT      C37    4 C36  C33  H9   H10
CONECT      C17    4 C18  N16  H11  H12
CONECT      C21    4 C20  N16  H13  H14
CONECT      C36    4 C37  N35  H15  H16
CONECT      C23    4 C24  N22  H17  H18
CONECT      C27    4 C26  N22  H19  H20
CONECT      C24    4 C23  N25  H21  H22
CONECT      C26    4 C27  N25  H23  H24
CONECT      C34    4 C33  N35  H25  H26
CONECT      C19    4 C18  C20  N22  H27
CONECT      C33    4 C37  C34  O8   H28
CONECT      C32    4 C9   H29  H30  H31
CONECT      C41    3 C40  H32  H33
CONECT      C28    4 N25  H35  H36  H37
CONECT      C9     4 C5   C32  H38  H39
CONECT      C40    3 C38  C41  H40
CONECT      N6     2 C1   C5
CONECT      N3     2 C2   C4
CONECT      N16    3 C13  C17  C21
CONECT      N35    3 C38  C36  C34
CONECT      N22    3 C23  C27  C19
CONECT      N25    3 C24  C26  C28
CONECT      N31    3 C29  H44  H45
CONECT      N7     3 C10  C2   H46
CONECT      O30    1 C29
CONECT      O39    1 C38
CONECT      O8     2 C4   C33
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C36
CONECT      H16    1 C36
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C19
CONECT      H28    1 C33
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C9
CONECT      H39    1 C9
CONECT      H40    1 C40
CONECT      H44    1 N31
CONECT      H45    1 N31
CONECT      H46    1 N7
END   
HET    8RC             83
HETSYN     8RC Naquotinib
HETNAM     8RC 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl
HETNAM   2 8RC ]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]ox
HETNAM   3 8RC y-pyrazin e-2-carboxamide
FORMUL      8RC    C30 H42 N8 O3

RESIDUE   8RD     67
CONECT      C10    3 C11  C13  C09
CONECT      C11    3 C10  N12  H1
CONECT      C16    3 C15  C18  F17
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C10  C14  C19
CONECT      C18    3 C16  C19  H4
CONECT      C19    3 C13  C18  O20
CONECT      C21    4 C22  O20  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C01    4 N02  H9   H10  H11
CONECT      C03    4 C04  N02  H12  H13
CONECT      C04    3 C03  N05  N12
CONECT      C07    3 C08  N06  N12
CONECT      C08    3 C07  C09  H14
CONECT      C09    3 C10  C08  H15
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C25  N26
CONECT      C25    4 C24  H16  H17  H18
CONECT      C27    4 N26  H19  H20  H21
CONECT      C29    3 C23  C30  N28
CONECT      C30    3 C29  N32  O31
CONECT      C33    4 C34  N32  H22  H23
CONECT      C34    4 C33  O35  H24  H25
CONECT      C36    4 C37  O35  H26  H27
CONECT      C37    4 C36  N32  H28  H29
CONECT      F17    1 C16
CONECT      N02    3 C01  C03  H30
CONECT      N05    2 C04  N06
CONECT      N06    2 C07  N05
CONECT      N12    3 C11  C04  C07
CONECT      N26    3 C24  C27  N28
CONECT      N28    2 C29  N26
CONECT      N32    3 C30  C33  C37
CONECT      O20    2 C19  C21
CONECT      O31    1 C30
CONECT      O35    2 C34  C36
CONECT      H1     1 C11
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C18
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 N02
END   
HET    8RD             67
HETNAM     8RD {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazo
HETNAM   2 8RD lo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-py
HETNAM   3 8RD razol-3-yl}(morpholin-4-yl)methanone
FORMUL      8RD    C26 H30 F1 N7 O3

RESIDUE   8RE     26
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   OH1  CG   HB2
CONECT      OH1    2 CB   H7
CONECT      CG     4 CB   OH2  CD   HG2
CONECT      OH2    2 CG   H9
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      H7     1 OH1
CONECT      HG2    1 CG
CONECT      H9     1 OH2
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    8RE             26
HETNAM     8RE 3,4-dihydroxylysine
FORMUL      8RE    C6 H14 N2 O4

RESIDUE   8RH     64
CONECT      C1     3 C3   O18  N5
CONECT      C2     3 C3   C4   N10
CONECT      C3     3 C1   C2   H1
CONECT      C8     3 C9   N6   C17
CONECT      C9     3 C8   N7   H2
CONECT      C11    4 C12  N10  H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  F16  F15  F14
CONECT      O18    2 C1   C19
CONECT      C20    3 F36  C22  C21
CONECT      F36    1 C20
CONECT      C22    3 C20  O37  C24
CONECT      O37    2 C22  C38
CONECT      C38    4 O37  H7   H8   H9
CONECT      C24    3 C22  C23  H10
CONECT      C23    3 C24  C19  H11
CONECT      C19    3 O18  C23  C21
CONECT      C21    3 C20  C19  F35
CONECT      F35    1 C21
CONECT      N5     2 C1   N6
CONECT      N6     3 C8   N5   C4
CONECT      N7     2 C9   C4
CONECT      C4     3 C2   N6   N7
CONECT      N10    3 C2   C11  H12
CONECT      F16    1 C13
CONECT      F15    1 C13
CONECT      F14    1 C13
CONECT      C17    3 C8   C28  C26
CONECT      C28    3 C17  C29  H13
CONECT      C29    3 C28  C27  H14
CONECT      C27    3 C29  C25  C31
CONECT      C25    3 C27  C30  C26
CONECT      C30    4 C25  H15  H16  H17
CONECT      C26    3 C17  C25  H18
CONECT      C31    3 C27  O33  N32
CONECT      O33    1 C31
CONECT      N32    3 C31  C34  H19
CONECT      C34    4 N32  C42  C41  H20
CONECT      C42    4 C34  C41  H21  H22
CONECT      C41    4 C34  C42  H23  H24
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C38
CONECT      H8     1 C38
CONECT      H9     1 C38
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 N10
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C26
CONECT      H19    1 N32
CONECT      H20    1 C34
CONECT      H21    1 C42
CONECT      H22    1 C42
CONECT      H23    1 C41
CONECT      H24    1 C41
END   
HET    8RH             64
HETNAM     8RH BAY 1217389
FORMUL      8RH    C27 H24 F5 N5 O3

RESIDUE   8RI     54
CONECT      C01    3 C02  N01  O01
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C13
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C04  C08  C12
CONECT      C14    4 C15  N01  H10  H11
CONECT      C15    4 C14  C18  N02  H12
CONECT      C16    4 N02  H13  H14  H15
CONECT      C17    4 N02  H16  H17  H18
CONECT      C18    4 C15  C19  H19  H20
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  O02
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N01    3 C01  C14  H25
CONECT      N02    3 C15  C16  C17
CONECT      O01    1 C01
CONECT      O02    2 C22  H27
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 N01
CONECT      H27    1 O02
END   
HET    8RI             54
HETNAM     8RI (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propy
HETNAM   2 8RI l]-3-(naphthalen-1-yl)prop-2-enamide
FORMUL      8RI    C24 H26 N2 O2

RESIDUE   8RJ     31
CONECT      P      4 OP2  O1   O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      O1     1 P
CONECT      O5'    2 P    C3G
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H3   H4   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1G
CONECT      C1G    4 N1   C2G  H7   H8
CONECT      C2G    4 C1G  O2G  C3G  H9
CONECT      O2G    2 C2G  H10
CONECT      C3G    4 O5'  C2G  H11  H12
CONECT      OP3    2 P   HOP3
CONECT     HOP2    1 OP2
CONECT      H2     1 N3
CONECT      H3     1 C5M
CONECT      H4     1 C5M
CONECT      H5     1 C5M
CONECT      H6     1 C6
CONECT      H7     1 C1G
CONECT      H8     1 C1G
CONECT      H9     1 C2G
CONECT      H10    1 O2G
CONECT      H11    1 C3G
CONECT      H12    1 C3G
CONECT     HOP3    1 OP3
END   
HET    8RJ             31
HETNAM     8RJ (R)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE
FORMUL      8RJ    C8 H13 N2 O7 P

RESIDUE   8RK     27
CONECT      C4     3 N    O1   O
CONECT      C5     4 C6   N    H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     3 C6   O3   O2
CONECT      C8     3 C9   C3   N
CONECT      C10    3 CL   C1   C9
CONECT      CL     1 C10
CONECT      C1     3 C10  C    C2
CONECT      C      4 C1   H5   H6   H7
CONECT      C9     3 C8   C10  H8
CONECT      C3     3 C8   C2   O
CONECT      C2     3 C1   C3   H9
CONECT      N      3 C4   C5   C8
CONECT      O1     1 C4
CONECT      O      2 C4   C3
CONECT      O3     1 C7
CONECT      O2     2 C7   H10
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C9
CONECT      H9     1 C2
CONECT      H10    1 O2
END   
HET    8RK             27
HETNAM     8RK 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-
HETNAM   2 8RK 3-yl)propanoic acid
FORMUL      8RK    C11 H10 Cl1 N1 O4

RESIDUE   8RM     24
CONECT      N1     3 C1   C2   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C5   C9   N2
CONECT      C1     4 N1   H6   H7   H8
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 C4   C2   C11
CONECT      C9     3 C8   C10  H9
CONECT      N2     2 C10  C11
CONECT      C11    3 C3   N2   H10
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C11
END   
HET    8RM             24
HETNAM     8RM N-methylquinoline-3-carboxamide
FORMUL      8RM    C11 H10 N2 O1

RESIDUE   8RN     54
CONECT      N      2 C2   C1
CONECT      C      3 C3   S    C1
CONECT      O      1 C3
CONECT      O2     1 C12
CONECT      C12    3 O2   C13  N2
CONECT      C13    4 C12  C14  H1   H2
CONECT      C14    4 C13  C21  C15  H3
CONECT      C21    4 C14  H4   H5   H6
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C19  C17  H9
CONECT      C17    3 C18  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      N2     3 C12  C9   C10
CONECT      C9     4 N2   C8   H12  H13
CONECT      C8     4 C9   C7   H14  H15
CONECT      C10    4 N2   C11  H16  H17
CONECT      C11    4 C10  C7   H18  H19
CONECT      C7     4 C8   C11  O1   C6
CONECT      O1     2 C7   H20
CONECT      C6     4 C7   N1   H21  H22
CONECT      N1     3 C6   C2   C3
CONECT      C2     3 N    N1   H23
CONECT      C3     3 C    O    N1
CONECT      S      2 C    C4
CONECT      C4     3 S    C5   H24
CONECT      C5     3 C4   C1   BR
CONECT      C1     3 N    C    C5
CONECT      BR     1 C5
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 O1
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C2
CONECT      H24    1 C4
END   
HET    8RN             54
HETNAM     8RN 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]p
HETNAM   2 8RN iperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
FORMUL      8RN    C22 H24 Br1 N3 O3 S1

RESIDUE   8RO     35
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    2 P    H1
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   S4
CONECT      C4     3 N3   S4   C5
CONECT      S4     2 N3   C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H11  H12  H13
CONECT      C6     4 N1   C5   H14  H15
xxCONECT      H1     1 OP1
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
END   
HET    8RO             35
HETNAM     8RO [(2~{R},3~{S},5~{R})-5-(5-methyl-2-oxidanylidene-7-thia
HETNAM   2 8RO -1,3-diazabicyclo[4.1.0]hept-5-en-3-yl)-3-oxidanyl-oxol
HETNAM   3 8RO an-2-yl]methyl dihydrogen phosphite
FORMUL      8RO    C10 H15 N2 O6 P1 S1

RESIDUE   8RP     34
CONECT      N1     3 C2   C3   C11
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   O2
CONECT      C8     3 C7   C9   O1
CONECT      C10    3 C5   C9   C11
CONECT      C13    4 O2   H4   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     3 N1   C1   O3
CONECT      C3     4 N1   C4   H10  H11
CONECT      C9     3 C8   C10  H12
CONECT      C11    4 N1   C10  H13  H14
CONECT      O1     2 C8   C12
CONECT      C12    4 O1   H15  H16  H17
CONECT      O2     2 C7   C13
CONECT      O3     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
END   
HET    8RP             34
HETNAM     8RP 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-
HETNAM   2 8RP 1-one
FORMUL      8RP    C13 H17 N1 O3

RESIDUE   8RQ     90
CONECT      CBJ    4 CBK  CBO  H1   H2
CONECT      CBK    4 CBJ  CBL  H3   H4
CONECT      CBL    4 CBK  CBM  H5   H6
CONECT      CBM    4 CBL  CBN  H7   H8
CONECT      CBN    4 CBM  CBO  H9   H10
CONECT      CBO    4 CBJ  CBN  CBP  H11
CONECT      CBP    4 CBO  NBQ  H12  H13
CONECT      NBQ    3 CBP  CBA  SAG
CONECT      CBA    4 NBQ  CBB  H14  H15
CONECT      CBB    4 CBA  CBC  H16  H17
CONECT      CBC    4 CBB  CBD  H18  H19
CONECT      CBD    3 CBC  CBE  CBH
CONECT      CBE    3 CBD  CBF  OBG
CONECT      CBF    4 CBE  H20  H21  H22
CONECT      OBG    2 CBE  H23
CONECT      CBH    3 CBD  NBI  H24
CONECT      NBI    2 CBH  CBR
CONECT      CBR    4 NBI  H25  H26  H27
CONECT      SAG    4 NBQ  OAI  OAJ  CAF
CONECT      OAI    1 SAG
CONECT      OAJ    1 SAG
CONECT      CAF    3 SAG  CAE  CAA
CONECT      CAE    3 CAF  CAD  H28
CONECT      CAD    3 CAE  CAC  H29
CONECT      CAA    3 CAF  CAB  H30
CONECT      CAB    3 CAA  CAC  H31
CONECT      CAC    3 CAD  CAB  SAH
CONECT      SAH    4 CAC  OAK  OAL  NAO
CONECT      OAK    1 SAH
CONECT      OAL    1 SAH
CONECT      NAO    3 SAH  CAP  CAN
CONECT      CAP    4 NAO  CAV  CAY  H32
CONECT      CAV    4 CAP  CAW  H33  H34
CONECT      CAW    4 CAV  CAX  H35  H36
CONECT      CAX    4 CAW  CAY  H37  H38
CONECT      CAY    4 CAP  CAX  H39  H40
CONECT      CAN    4 NAO  CAM  H41  H42
CONECT      CAM    3 CAN  CAQ  CAU
CONECT      CAQ    3 CAM  CAR  H43
CONECT      CAR    3 CAQ  CAS  H44
CONECT      CAS    3 CAR  CL1  CAT
CONECT      CL1    1 CAS
CONECT      CAT    3 CAS  CAU  H45
CONECT      CAU    3 CAM  CAT  H46
CONECT      H1     1 CBJ
CONECT      H2     1 CBJ
CONECT      H3     1 CBK
CONECT      H4     1 CBK
CONECT      H5     1 CBL
CONECT      H6     1 CBL
CONECT      H7     1 CBM
CONECT      H8     1 CBM
CONECT      H9     1 CBN
CONECT      H10    1 CBN
CONECT      H11    1 CBO
CONECT      H12    1 CBP
CONECT      H13    1 CBP
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBF
CONECT      H21    1 CBF
CONECT      H22    1 CBF
CONECT      H23    1 OBG
CONECT      H24    1 CBH
CONECT      H25    1 CBR
CONECT      H26    1 CBR
CONECT      H27    1 CBR
CONECT      H28    1 CAE
CONECT      H29    1 CAD
CONECT      H30    1 CAA
CONECT      H31    1 CAB
CONECT      H32    1 CAP
CONECT      H33    1 CAV
CONECT      H34    1 CAV
CONECT      H35    1 CAW
CONECT      H36    1 CAW
CONECT      H37    1 CAX
CONECT      H38    1 CAX
CONECT      H39    1 CAY
CONECT      H40    1 CAY
CONECT      H41    1 CAN
CONECT      H42    1 CAN
CONECT      H43    1 CAQ
CONECT      H44    1 CAR
CONECT      H45    1 CAT
CONECT      H46    1 CAU
END   
HET    8RQ             90
HETNAM     8RQ ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)
HETNAM   2 8RQ -~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminom
HETNAM   3 8RQ ethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
FORMUL      8RQ    C33 H46 Cl1 N3 O5 S2

RESIDUE   8RR     48
CONECT      C13    3 C11  C14  SE
CONECT      C17    3 C16  C18  H1
CONECT      C21    4 C22  O20  H2   H3
CONECT      C22    3 C21  O23  O24
CONECT      C26    4 C25  H4   H5   H6
CONECT      C02    4 C05  F01  F03  F04
CONECT      C05    3 C02  C06  C30
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  C29
CONECT      C09    3 C08  N10  SE
CONECT      C11    3 C13  C12  N10
CONECT      C12    4 C11  H9   H10  H11
CONECT      C14    4 C13  S15  H12  H13
CONECT      C16    3 C17  C27  S15
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C25  O20
CONECT      C25    3 C26  C19  C27
CONECT      C27    3 C16  C25  H15
CONECT      C29    3 C08  C30  H16
CONECT      C30    3 C05  C29  H17
CONECT      F01    1 C02
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      N10    2 C09  C11
CONECT      O20    2 C21  C19
CONECT      O23    1 C22
CONECT      O24    2 C22  H18
CONECT      S15    2 C14  C16
CONECT      SE     2 C13  C09
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 O24
END   
HET    8RR             48
HETNAM     8RR 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-
HETNAM   2 8RR 1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
FORMUL      8RR    C21 H18 F3 N1 O3 S1 Se1

RESIDUE   8RS     31
CONECT      N1     3 C6   C2   C3
CONECT      C4     4 C3   N2   H1   H2
CONECT      C5     4 C6   N2   H3   H4
CONECT      C6     4 N1   C5   H5   H6
CONECT      C7     3 C8   N2   C12
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C9   C11  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H12  H13
CONECT      N2     3 C4   C5   C7
CONECT      C9     3 C8   C10  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C7   C11  H16
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
END   
HET    8RS             31
HETNAM     8RS 1-(4-phenylpiperazin-1-yl)ethan-1-one
FORMUL      8RS    C12 H16 N2 O1

RESIDUE   8RT     53
CONECT      C2     4 F1   F3   F4   O5
CONECT      C41    3 C42  C36  C40
CONECT      C42    3 C41  C44  H1
CONECT      C44    3 C42  C46  H2
CONECT      C46    3 C44  C48  H3
CONECT      C48    3 C46  C40  H4
CONECT      C50    4 N39  H5   H6   H7
CONECT      C12    3 C14  C10  H8
CONECT      C14    3 C12  C6   H9
CONECT      C18    3 C20  N16  O19
CONECT      C20    4 C18  C29  N22  H10
CONECT      C23    4 C26  N22  H11  H12
CONECT      C26    4 C23  C29  H13  H14
CONECT      C29    4 C20  C26  H15  H16
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      O5     2 C2   C6
CONECT      C6     3 C14  O5   C7
CONECT      C7     3 C6   C9   H17
CONECT      C9     3 C7   C10  N16
CONECT      C10    3 C12  C9   H18
CONECT      N16    3 C18  C9   H19
CONECT      O19    1 C18
CONECT      N22    3 C20  C23  C32
CONECT      C32    3 N22  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C36  H20
CONECT      C36    3 C41  N34  C37
CONECT      C37    3 C36  N39  H21
CONECT      N39    3 C50  C37  C40
CONECT      C40    3 C41  C48  N39
CONECT      H1     1 C42
CONECT      H2     1 C44
CONECT      H3     1 C46
CONECT      H4     1 C48
CONECT      H5     1 C50
CONECT      H6     1 C50
CONECT      H7     1 C50
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C20
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C7
CONECT      H18    1 C10
CONECT      H19    1 N16
CONECT      H20    1 N34
CONECT      H21    1 C37
END   
HET    8RT             53
HETNAM     8RT (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluorom
HETNAM   2 8RT ethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
FORMUL      8RT    C22 H21 F3 N4 O3

RESIDUE   8RU     20
CONECT      O01    2 C07  H1
CONECT      O02    2 C10  H2
CONECT      C03    3 C04  C05  C06
CONECT      C04    4 C03  C08  H3   H4
CONECT      C05    3 C03  C07  H5
CONECT      C06    3 C03  C09  H6
CONECT      C07    3 O01  C05  C10
CONECT      C08    4 C04  H7   H8   H9
CONECT      C09    3 C06  C10  H10
CONECT      C10    3 O02  C07  C09
CONECT      H1     1 O01
CONECT      H2     1 O02
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
END   
HET    8RU             20
HETNAM     8RU 4-ethylbenzene-1,2-diol
FORMUL      8RU    C8 H10 O2

RESIDUE   8RV     37
CONECT      N1     3 C2   C3   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   N2   H4   H5
CONECT      C6     4 C7   N2   H6   H7
CONECT      C7     4 C6   C3   H8   H9
CONECT      C8     4 N2   C9   H10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C1     4 C2   H14  H15  H16
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   C7   H17
CONECT      N2     3 C5   C6   C8
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C14    3 C13  C9   H21
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C14
END   
HET    8RV             37
HETNAM     8RV N-(1-benzylpiperidin-4-yl)acetamide
FORMUL      8RV    C14 H20 N2 O1

RESIDUE   8RW     54
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    3 C13  C15  H3
CONECT      C5     4 C4   N1   H4   H5
CONECT      C6     3 N1   N2   O3
CONECT      C11    3 C7   C10  C12
CONECT      C7     3 C11  C8   N2
CONECT      C8     3 C7   N3   H6
CONECT      C9     3 N3   N4   O2
CONECT      C10    3 C11  N3   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C5   C6   C2
CONECT      N2     3 C6   C7   H9
CONECT      C3     4 C4   C2   H10  H11
CONECT      N3     3 C8   C9   C10
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N5
CONECT      C2     4 N1   C3   C1   H12
CONECT      N4     3 C9   H13  H14
CONECT      O2     1 C9
CONECT      C15    3 C14  C10  H15
CONECT      O3     1 C6
CONECT      N5     3 C1   C16  H16
CONECT      C16    3 N5   C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O4   C22
CONECT      O4     2 C20  C21
CONECT      C21    4 O4   F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      C22    3 C16  C20  H20
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H15    1 C15
CONECT      H16    1 N5
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C22
END   
HET    8RW             54
HETNAM     8RW (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(tri
HETNAM   2 8RW fluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
FORMUL      8RW    C22 H20 F3 N5 O4

RESIDUE   8RY     17
CONECT      N1     3 C1   C2   H1
CONECT      N3     2 C6   C3
CONECT      C4     3 C5   N2   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 N3   C5   H4
CONECT      C1     4 N1   H5   H6   H7
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 N3   C2   N2
CONECT      N2     2 C4   C3
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
END   
HET    8RY             17
HETNAM     8RY N-methylpyrimidine-2-carboxamide
FORMUL      8RY    C6 H7 N3 O1

RESIDUE   8RZ     55
CONECT      C4     4 C5   C6   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     4 C4   C6   N1   H3
CONECT      C6     4 C4   C5   H4   H5
CONECT      C11    3 C12  N3   C16
CONECT      C7     3 N1   N2   O3
CONECT      C8     3 C9   C12  N2
CONECT      C9     3 C8   N3   H6
CONECT      C10    3 N3   N4   O2
CONECT      C12    3 C11  C8   C13
CONECT      C13    3 C14  C12  H7
CONECT      N1     3 C5   C7   C2
CONECT      N2     3 C7   C8   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      N3     3 C11  C9   C10
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N5
CONECT      C2     4 N1   C3   C1   H11
CONECT      N4     3 C10  H12  H13
CONECT      O2     1 C10
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  H15
CONECT      O3     1 C7
CONECT      N5     3 C1   C17  H16
CONECT      C17    3 N5   C18  C23
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  O4   C23
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   F1   F2   F3
CONECT      F1     1 C22
CONECT      F2     1 C22
CONECT      F3     1 C22
CONECT      C23    3 C17  C21  H20
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 N2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 N5
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C23
END   
HET    8RZ             55
HETNAM     8RZ (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~
HETNAM   2 8RZ {N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]
HETNAM   3 8RZ hexane-2,3-dicarboxamide
FORMUL      8RZ    C23 H20 F3 N5 O4

RESIDUE   8S0     22
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    8S0             22
HETSYN     8S0 (3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(
HETSYN   2 8S0 oxidanyl)oxan-2-one
HETNAM     8S0 L-glucono-1,5-lactone
FORMUL      8S0    C6 H10 O6

RESIDUE   8S1     22
CONECT      N1     2 C3   N2
CONECT      N3     3 C10  H1   H2
CONECT      C4     3 C5   N2   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 N3   C2   N2
CONECT      C1     2 C2   N4
CONECT      C2     3 C10  C1   C3
CONECT      C3     3 N1   C2   H7
CONECT      N2     3 N1   C4   C10
CONECT      C9     3 C4   C8   CL1
CONECT      CL1    1 C9
CONECT      N4     1 C1
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C3
END   
HET    8S1             22
HETNAM     8S1 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile
FORMUL      8S1    C10 H7 Cl1 N4

RESIDUE   8S2     56
CONECT      C6     3 C7   O5   C14
CONECT      C7     3 C6   C9   H1
CONECT      C10    3 C9   C12  H2
CONECT      C20    4 C28  C18  N22  H3
CONECT      C26    4 C28  C23  N31  H4
CONECT      C28    4 C20  C26  H5   H6
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   O5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      O5     2 C6   C2
CONECT      C9     3 C7   C10  N16
CONECT      C12    3 C10  C14  H7
CONECT      C14    3 C6   C12  H8
CONECT      N16    3 C9   C18  H9
CONECT      C18    3 C20  N16  O19
CONECT      O19    1 C18
CONECT      N22    3 C20  C23  C34
CONECT      C23    4 C26  N22  H10  H11
CONECT      N31    3 C26  H12  H13
CONECT      C34    3 N22  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C38  H15
CONECT      C38    3 N36  C39  C43
CONECT      C39    3 C38  N41  H16
CONECT      N41    3 C39  C42  C52
CONECT      C42    3 N41  C43  C50
CONECT      C43    3 C38  C42  C44
CONECT      C44    3 C43  C46  H17
CONECT      C46    3 C44  C48  H18
CONECT      C48    3 C46  C50  H19
CONECT      C50    3 C42  C48  H20
CONECT      C52    3 N41  O53  N54
CONECT      O53    1 C52
CONECT      N54    3 C52  H21  H22
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 N16
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 N31
CONECT      H13    1 N31
CONECT      H15    1 N36
CONECT      H16    1 C39
CONECT      H17    1 C44
CONECT      H18    1 C46
CONECT      H19    1 C48
CONECT      H20    1 C50
CONECT      H21    1 N54
CONECT      H22    1 N54
END   
HET    8S2             56
HETNAM     8S2 (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azany
HETNAM   2 8S2 l-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-d
HETNAM   3 8S2 icarboxamide
FORMUL      8S2    C22 H21 F3 N6 O4

RESIDUE   8S3     39
CONECT      C10    3 C11  C04  H1
CONECT      C11    3 C10  C13  CL2
CONECT      C13    3 C11  N14  C02
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H6
CONECT      O22    1 C21
CONECT      N14    3 C13  C15  H7
CONECT      C02    3 C13  CL1  C03
CONECT      CL1    1 C02
CONECT      CL2    1 C11
CONECT      C04    3 C10  C03  C05
CONECT      C03    3 C02  C04  H8
CONECT      C05    3 C04  C09  C06
CONECT      C09    3 C05  C24  O08
CONECT      C24    4 C09  H9   H10  H11
CONECT      O08    2 C09  N07
CONECT      N07    2 O08  C06
CONECT      C06    3 C05  N07  C25
CONECT      C25    4 C06  H12  H13  H14
CONECT      H1     1 C10
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 O23
CONECT      H7     1 N14
CONECT      H8     1 C03
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
END   
HET    8S3             39
HETNAM     8S3 2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)
HETNAM   2 8S3 phenyl]amino]benzoic acid
FORMUL      8S3    C18 H14 Cl2 N2 O3

RESIDUE   8S4     24
CONECT      N1     3 C6   C7   N4
CONECT      N3     2 N2   N4
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     4 N1   C5   H2   H3
CONECT      C7     3 N1   N2   H4
CONECT      C8     3 C5   C9   H5
CONECT      C1     4 O1   H6   H7   H8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C9
CONECT      C3     3 C4   C2   H9
CONECT      N2     2 N3   C7
CONECT      N4     2 N1   N3
CONECT      C9     3 C8   C2   H10
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C9
END   
HET    8S4             24
HETNAM     8S4 1-[(4-methoxyphenyl)methyl]-1H-tetrazole
FORMUL      8S4    C9 H10 N4 O1

RESIDUE   8S5     54
CONECT      C4     4 C5   C3   F1   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     4 C4   N1   H3   H4
CONECT      C6     3 N1   N2   O3
CONECT      C11    3 C7   C10  C12
CONECT      C7     3 C11  C8   N2
CONECT      C8     3 C7   N3   H5
CONECT      C9     3 N3   N4   O2
CONECT      C10    3 C11  N3   C15
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      N1     3 C5   C6   C2
CONECT      N2     3 C6   C7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      N3     3 C8   C9   C10
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N5
CONECT      C2     4 N1   C3   C1   H11
CONECT      F1     1 C4
CONECT      N4     3 C9   H12  H13
CONECT      O2     1 C9
CONECT      C15    3 C14  C10  H14
CONECT      O3     1 C6
CONECT      N5     3 C1   C16  H15
CONECT      C16    3 N5   C17  C22
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  O4   C22
CONECT      O4     2 C20  C21
CONECT      C21    4 O4   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C22    3 C16  C20  H19
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C15
CONECT      H15    1 N5
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C22
END   
HET    8S5             54
HETNAM     8S5 (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluor
HETNAM   2 8S5 anyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,
HETNAM   3 8S5 2-dicarboxamide
FORMUL      8S5    C22 H19 F4 N5 O4

RESIDUE   8S6     21
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C9   N3   H4
CONECT      C4     3 C6   N3   O5
CONECT      C6     3 C4   O7   O8
CONECT      C9     4 C2   C10  H5   H6
CONECT      C10    3 C9   O11  O12
CONECT      N3     3 C2   C4   H7
CONECT      O5     1 C4
CONECT      O7     1 C6
CONECT      O8     2 C6   H8
CONECT      O11    2 C10  H9
CONECT      O12    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N3
CONECT      H8     1 O8
CONECT      H9     1 O11
END   
HET    8S6             21
HETNAM     8S6 (3R)-3-(oxaloamino)butanoic acid
FORMUL      8S6    C6 H9 N1 O5

RESIDUE   8S7     22
CONECT      N1     3 C4   C5   H1
CONECT      C4     3 N1   C3   O2
CONECT      C5     3 N1   C6   O1
CONECT      C6     4 C5   C7   C8   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C6   C7   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C4   C2   H10
CONECT      O1     1 C5
CONECT      O2     2 C4   N2
CONECT      N2     2 C2   O2
CONECT      H1     1 N1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
END   
HET    8S7             22
HETNAM     8S7 N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide
FORMUL      8S7    C8 H10 N2 O2

RESIDUE   8S8     87
CONECT      C5     4 C6   C4   N1   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      O7     1 C25
CONECT      C1     3 C2   O1   O2
CONECT      C10    4 C20  C9   N3   H10
CONECT      C11    3 C12  N5   O4
CONECT      C12    4 C11  C13  N4   H12
CONECT      C13    4 C12  C14  H13  H2A
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C19  CL
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C2     4 C1   C3   N1   H22
CONECT      C20    3 C10  N2   O6
CONECT      C21    4 C25  C8   N2   H21
CONECT      C23    4 C8   H94  H93  H23
CONECT      C24    4 C27  C9   H4A  H24
CONECT      C25    3 O7   C21  N1
CONECT      C26    3 C28  C35  H26
CONECT      C27    4 C24  C28  N3   H27
CONECT      C28    3 C26  C27  H28
CONECT      C29    4 C30  C34  H29  H37
CONECT      C3     4 C2   C4   H32  H31
CONECT      C30    4 C29  N5   H30  H36
CONECT      C31    3 C35  N3   O3
CONECT      C32    3 C33  N4   O5
CONECT      C33    4 C32  H35  H33  H34
CONECT      C34    4 C29  C35  H39  H38
CONECT      C35    4 C26  C31  C34  N5
CONECT      C4     4 C5   C3   H42  H41
CONECT      C8     4 C7   C21  C23  H8
CONECT      C9     4 C10  C24  H91  H92
CONECT      N1     3 C5   C2   C25
CONECT      N2     3 C20  C21  H25
CONECT      N3     3 C10  C27  C31
CONECT      N4     3 C12  C32  H43
CONECT      N5     3 C11  C30  C35
CONECT      O1     1 C1
CONECT      O2     2 C1   H1
CONECT      O3     1 C31
CONECT      O4     1 C11
CONECT      O5     1 C32
CONECT      O6     1 C20
CONECT      CL     1 C15
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H2A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C2
CONECT      H21    1 C21
CONECT      H94    1 C23
CONECT      H93    1 C23
CONECT      H23    1 C23
CONECT      H4A    1 C24
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H37    1 C29
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H30    1 C30
CONECT      H36    1 C30
CONECT      H35    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H39    1 C34
CONECT      H38    1 C34
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H25    1 N2
CONECT      H43    1 N4
CONECT      H1     1 O2
END   
HET    8S8             87
HETNAM     8S8 (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S
HETNAM   2 8S8 })-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]
HETNAM   3 8S8 -5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine
HETNAM   4 8S8 -6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxida
HETNAM   5 8S8 nylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine
HETNAM   6 8S8 -3-carboxylic acid
FORMUL      8S8    C34 H40 Cl1 N5 O7

RESIDUE   8S9     41
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C09
CONECT      C07    3 C04  O01  O02
CONECT      O01    1 C07
CONECT      O02    2 C07  H5
CONECT      C08    3 O03  C10  C20
CONECT      O03    2 C08  C09
CONECT      C09    3 C06  O03  N01
CONECT      N01    2 C09  C10
CONECT      C10    3 C08  N01  C14
CONECT      C11    3 C12  C16 CL02
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15 CL01
CONECT     CL01    1 C16
CONECT      C17    3 C18  C22  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C08  C19  C21
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C17  C21  H13
CONECT     CL02    1 C11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 O02
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C22
END   
HET    8S9             41
HETNAM     8S9 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benz
HETNAM   2 8S9 oic acid
FORMUL      8S9    C22 H13 Cl2 N1 O3

RESIDUE   8SA     23
CONECT      N1     3 C4   C5   H1
CONECT      C4     3 N1   C3   N2
CONECT      C5     4 N1   C6   H2   H3
CONECT      C6     3 C5   C7   S1
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C4   C2   H9
CONECT      C9     3 C8   S1   H10
CONECT      S1     2 C6   C9
CONECT      N2     2 C4   O1
CONECT      O1     2 C2   N2
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C9
END   
HET    8SA             23
HETNAM     8SA 5-methyl-N-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine
FORMUL      8SA    C9 H10 N2 O1 S1

RESIDUE   8SB     88
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     3 C5   C7   H6
CONECT      C21    4 C25  C8   N2   H21
CONECT      C22    4 C23  N2   H95  H94
CONECT      C24    4 C27  C9   H24  H5A
CONECT      C25    3 C21  N1   O7
CONECT      C29    4 C30  C34  H29  H37
CONECT      C30    4 C29  N5   H30  H36
CONECT      C32    3 C33  N4   O5
CONECT      C33    4 C32  H34  H33  H35
CONECT      C34    4 C29  C35  C47  H38
CONECT      C10    4 C20  C9   N3   H10
CONECT      C11    3 C12  N5   O4
CONECT      C12    4 C11  C13  N4   H12
CONECT      C13    4 C12  C14  H2A  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C19  CL
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C10  N2   O6
CONECT      C23    4 C22  C8   H93  H23
CONECT      C27    4 C24  C48  N3   H27
CONECT      C31    3 C35  N3   O3
CONECT      C35    4 C34  C31  N5   H49
CONECT      C47    3 C34  C48  H47
CONECT      C48    3 C27  C47  H48
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C21  C23  C7   H8
CONECT      C9     4 C24  C10  H91  H92
CONECT      N1     3 C2   C5   C25
CONECT      N2     3 C21  C22  C20
CONECT      N3     3 C10  C27  C31
CONECT      N4     3 C32  C12  H43
CONECT      N5     3 C30  C11  C35
CONECT      O1     1 C1
CONECT      O2     2 C1   H1
CONECT      O3     1 C31
CONECT      O4     1 C11
CONECT      O5     1 C32
CONECT      O6     1 C20
CONECT      O7     1 C25
CONECT      CL     1 C15
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H21    1 C21
CONECT      H95    1 C22
CONECT      H94    1 C22
CONECT      H24    1 C24
CONECT      H5A    1 C24
CONECT      H29    1 C29
CONECT      H37    1 C29
CONECT      H30    1 C30
CONECT      H36    1 C30
CONECT      H34    1 C33
CONECT      H33    1 C33
CONECT      H35    1 C33
CONECT      H38    1 C34
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H2A    1 C13
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H93    1 C23
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H49    1 C35
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H43    1 N4
CONECT      H1     1 O2
END   
HET    8SB             88
HETNAM     8SB (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~
HETNAM   2 8SB {R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl
HETNAM   3 8SB ]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tride
HETNAM   4 8SB c-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricycl
HETNAM   5 8SB o[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
FORMUL      8SB    C35 H40 Cl1 N5 O7

RESIDUE   8SC     66
CONECT      N      2 C3   C
CONECT      C17    4 C16  N6   O5   H1
CONECT      C14    3 N7   N6   H2
CONECT      C13    3 C12  N9   N4
CONECT      C12    3 C13  C11  N7
CONECT      C11    3 C12  N5   N6
CONECT      C16    4 C17  C15  F6   H3
CONECT      C15    4 C16  O7   C18  H4
CONECT      N7     2 C14  C12
CONECT      C8     4 O1   C5   C9   H5
CONECT      N9     3 C13  H6   H7
CONECT      C1     3 C2   N1   N2
CONECT      O1     2 C8   C7
CONECT      C4     3 N2   N3   H8
CONECT      C5     4 C8   C6   O10  H9
CONECT      P      4 O7   O3   O2   O
CONECT      O8     2 C19  P1
CONECT      O7     2 C15  P
CONECT      C3     3 N    C2   N11
CONECT      O3     1 P
CONECT      C2     3 C1   C3   N3
CONECT      O2     2 P    C9
CONECT      C6     4 C5   C7   N2   H10
CONECT      N1     2 C1   C
CONECT      C9     4 C8   O2   H11  H12
CONECT      C      3 N    N1   H13
CONECT      O      2 P    H14
CONECT      C10    3 N4   N5   H15
CONECT      C18    4 C15  C19  O5   H16
CONECT      C19    4 O8   C18  H17  H18
CONECT      C7     4 O1   C6   H19  H20
CONECT      F6     1 C16
CONECT      N11    3 C3   H21  H22
CONECT      N2     3 C1   C4   C6
CONECT      N3     2 C4   C2
CONECT      N4     2 C13  C10
CONECT      N5     2 C11  C10
CONECT      N6     3 C17  C14  C11
CONECT      O10    2 C5   P1
CONECT      O22    2 P1   H23
CONECT      O4     1 P1
CONECT      O5     2 C17  C18
CONECT      P1     4 O8   O10  O22  O4
CONECT      H1     1 C17
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C8
CONECT      H6     1 N9
CONECT      H7     1 N9
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C
xxCONECT      H14    1 O
CONECT      H15    1 C10
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 N11
CONECT      H22    1 N11
xxCONECT      H23    1 O22
END   
HET    8SC             66
HETSYN     8SC 9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18
HETSYN   2 8SC -fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2
HETSYN   3 8SC ,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricycl
HETSYN   4 8SC o[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine
HETNAM     8SC 3'3'-c-(2'F,2'dA-isonucA)MP
FORMUL      8SC    C20 H23 F N10 O10 P2

RESIDUE   8SD     18
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   O1
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C1   C3
CONECT      C1     4 C8   C2   H5   H6
CONECT      C2     3 N1   C1   O2
CONECT      C3     3 N1   C4   C8
CONECT      O1     2 C6   H7
CONECT      O2     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 O1
END   
HET    8SD             18
HETNAM     8SD 5-hydroxy-1,3-dihydro-2H-indol-2-one
FORMUL      8SD    C8 H7 N1 O2

RESIDUE   8SE     88
CONECT      C2     4 C3   C1   N1   H22
CONECT      N3     3 C10  C27  C31
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   N1   C6   H5
CONECT      N2     3 C21  C22  C20
CONECT      C3     4 C2   C4   H31  H32
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      N1     3 C2   C5   C25
CONECT      C7     3 C8   C6   H7
CONECT      C8     4 C7   C21  C23  H8
CONECT      C9     4 C10  C24  H91  H92
CONECT      C10    4 N3   C9   C20  H10
CONECT      N5     3 C11  C30  C35
CONECT      C11    3 N5   C12  O4
CONECT      C6     3 C5   C7   H6
CONECT      O2     1 C1
CONECT      N4     3 C12  C32  H43
CONECT      C13    4 C14  C12  H13  H2A
CONECT      C14    3 C13  C16  C15
CONECT      C12    4 C11  N4   C13  H12
CONECT      O3     1 C31
CONECT      C16    3 C14  C17  H16
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C18  C15  H19
CONECT      C17    3 C16  C18  H17
CONECT      C15    3 C14  C19  CL
CONECT      O4     1 C11
CONECT      C21    4 N2   C8   C25  H21
CONECT      C22    4 N2   C23  H94  H95
CONECT      C20    3 N2   C10  O6
CONECT      O5     1 C32
CONECT      C24    4 C9   C27  H24  H5A
CONECT      C27    4 N3   C24  C48  H27
CONECT      C25    3 N1   C21  O7
CONECT      C23    4 C8   C22  H93  H23
CONECT      O6     1 C20
CONECT      C29    4 C30  C34  H29  H37
CONECT      C30    4 N5   C29  H36  H30
CONECT      C31    3 N3   O3   C35
CONECT      C32    3 N4   O5   C33
CONECT      C33    4 C32  H33  H35  H34
CONECT      O7     1 C25
CONECT      C35    4 N5   C31  C34  H49
CONECT      C34    4 C29  C35  C47  H38
CONECT      C47    3 C34  C48  H47
CONECT      C48    3 C27  C47  H48
CONECT      CL     1 C15
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 O1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H43    1 N4
CONECT      H13    1 C13
CONECT      H2A    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H94    1 C22
CONECT      H95    1 C22
CONECT      H24    1 C24
CONECT      H5A    1 C24
CONECT      H27    1 C27
CONECT      H93    1 C23
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H37    1 C29
CONECT      H36    1 C30
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C33
CONECT      H34    1 C33
CONECT      H49    1 C35
CONECT      H38    1 C34
CONECT      H47    1 C47
CONECT      H48    1 C48
END   
HET    8SE             88
HETNAM     8SE (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~
HETNAM   2 8SE {S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl
HETNAM   3 8SE ]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tride
HETNAM   4 8SE c-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricycl
HETNAM   5 8SE o[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
FORMUL      8SE    C35 H40 Cl1 N5 O7

RESIDUE   8SF     27
CONECT      C13    4 C15  S12  C14  H12
CONECT      C15    4 C13  H1   H2   H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  C08  N11
CONECT      C08    3 N07  N09  S12
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  N11
CONECT      N11    2 N07  N10
CONECT      S12    2 C13  C08
CONECT      C14    4 C13  H9   H10  H11
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
END   
HET    8SF             27
HETNAM     8SF 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
FORMUL      8SF    C10 H12 N4 S1

RESIDUE   8SG     22
CONECT      N1     3 C4   C5   H1
CONECT      C4     3 N1   C3   O3
CONECT      C5     3 N1   C6   O2
CONECT      C6     3 C5   C7   O1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C4   C2   H7
CONECT      C9     3 C8   O1   H8
CONECT      O1     2 C6   C9
CONECT      O2     1 C5
CONECT      O3     2 C4   N2
CONECT      N2     2 C2   O3
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C9
END   
HET    8SG             22
HETNAM     8SG N-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide
FORMUL      8SG    C9 H8 N2 O3

RESIDUE   8SH     45
CONECT      CAA    4 CAB HAA3 HAA1 HAA2
CONECT      CAB    4 CAA  OAC HAB1 HAB2
CONECT      OAC    2 CAB  PAD
CONECT      PAD    4 OAC  OAE  OAF  CAI
CONECT      OAE    1 PAD
CONECT      OAF    2 PAD  CAG
CONECT      CAG    4 OAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG HAH2 HAH1 HAH3
CONECT      CAI    4 PAD  CAJ  CAL HAI1
CONECT      CAJ    4 CAI  SAK HAJ1 HAJ2
CONECT      SAK    2 CAJ HAK1
CONECT      CAL    4 CAI  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM2 HAM1
CONECT      CAN    4 CAM  CAO HAN2 HAN1
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ HAP1
CONECT      CAQ    3 CAP  CAR HAQ1
CONECT      CAR    3 CAQ  CAS HAR1
CONECT      CAS    3 CAR  CAT HAS1
CONECT      CAT    3 CAO  CAS HAT1
CONECT     HAA3    1 CAA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH2    1 CAH
CONECT     HAH1    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 SAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM2    1 CAM
CONECT     HAM1    1 CAM
CONECT     HAN2    1 CAN
CONECT     HAN1    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAT1    1 CAT
END   
HET    8SH             45
HETNAM     8SH (2~{R})-2-diethoxyphosphoryl-5-phenyl-pentane-1-thiol
FORMUL      8SH    C15 H25 O3 P1 S1

RESIDUE   8SJ     23
CONECT      N1     3 C5   O1   O2
CONECT      N3     2 C8   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   H4
CONECT      C8     3 N3   S1   N2
CONECT      C1     4 C2   S1   H5   H6
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H7
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      S1     2 C8   C1
CONECT      N2     3 C8   H8   H9
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 N2
CONECT      H9     1 N2
END   
HET    8SJ             23
HETNAM     8SJ (4-nitrophenyl)methyl carbamimidothioate
FORMUL      8SJ    C8 H9 N3 O2 S1

RESIDUE   8SK     33
CONECT      CAM    3 CAN  CAE  H1
CONECT      CAN    3 CAM  CAF  H2
CONECT      CAF    3 CAN  CAC  CAL
CONECT      CAC    3 CAF  CAB  CAG
CONECT      CAB    3 CAC  CAE  CAD
CONECT      CAE    3 CAM  CAB  CAJ
CONECT      CAJ    3 CAE  CAI  H3
CONECT      CAI    3 CAJ  CAS  CAH
CONECT      CAS    3 CAI  CAU  H4
CONECT      CAU    3 CAS  CAT  H5
CONECT      CAT    3 CAU  CAR  H6
CONECT      CAR    3 CAT  CAH  H7
CONECT      CAH    3 CAI  CAR  CAD
CONECT      CAD    3 CAB  CAH  CAK
CONECT      CAK    3 CAD  CAO  H8
CONECT      CAO    3 CAK  CAG  H9
CONECT      CAG    3 CAC  CAO  CAP
CONECT      CAP    3 CAG  CAQ  H10
CONECT      CAQ    3 CAP  CAL  H11
CONECT      CAL    3 CAF  CAQ  OAA
CONECT      OAA    2 CAL  H12
CONECT      H1     1 CAM
CONECT      H2     1 CAN
CONECT      H3     1 CAJ
CONECT      H4     1 CAS
CONECT      H5     1 CAU
CONECT      H6     1 CAT
CONECT      H7     1 CAR
CONECT      H8     1 CAK
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 OAA
END   
HET    8SK             33
HETNAM     8SK benzo[a]pyren-3-ol
FORMUL      8SK    C20 H12 O1

RESIDUE   8SL     51
CONECT      C10    4 C08  H1   H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C12  C16  H6
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  O25
CONECT      C24    3 C19  C23  H9
CONECT      C26    4 O25  H10  H11  H12
CONECT      N01    2 N02  C05
CONECT      N02    2 N01  C03
CONECT      C03    3 N02  N04  C07
CONECT      N04    3 C03  C05  C11
CONECT      C05    3 N01  N04  S06
CONECT      S06    2 C05  C18
CONECT      C07    4 C03  C08  H13  H14
CONECT      C08    4 C10  C07  C09  H15
CONECT      C09    4 C08  H16  H17  H18
CONECT      C11    4 N04  C12  H19  H20
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H21
CONECT      C16    3 C15  C17  H22
CONECT      C18    4 S06  C19  H23  H24
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H25
CONECT      O25    2 C22  C26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C23
END   
HET    8SL             51
HETNAM     8SL 3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-
HETNAM   2 8SL 4-(phenylmethyl)-1,2,4-triazole
FORMUL      8SL    C21 H25 N3 O1 S1

RESIDUE   8SM     29
CONECT      N1     3 N3   C1   C2
CONECT      N3     2 N1   C9
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N2   H4
CONECT      C10    3 N4   C11  H5
CONECT      C13    3 N4   C12  H6
CONECT      C1     4 N1   H7   H8   H9
CONECT      C2     3 N1   C3   H10
CONECT      C3     3 C4   C2   C9
CONECT      N2     2 C4   C8
CONECT      C9     3 N3   C3   N4
CONECT      N4     3 C10  C13  C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    8SM             29
HETNAM     8SM 2-[1-methyl-3-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine
FORMUL      8SM    C13 H12 N4

RESIDUE   8SN     36
CONECT      N2     3 C22  C21  H1
CONECT      C22    4 N2   C23  H96  H97
CONECT      C23    4 C22  C8   H23  H95
CONECT      C8     4 C23  C21  C7   H8
CONECT      C21    4 N2   C8   C25  H21
CONECT      C25    3 C21  O7   N1
CONECT      O7     1 C25
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4   N1   H5
CONECT      C4     4 C5   C3   C47  H41
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   N1   C1   H22
CONECT      N1     3 C25  C5   C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      C47    4 C4   H47  H93  H94
CONECT      O1     2 C1   H3
CONECT      H1     1 N2
CONECT      H96    1 C22
CONECT      H97    1 C22
CONECT      H23    1 C23
CONECT      H95    1 C23
CONECT      H8     1 C8
CONECT      H21    1 C21
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H47    1 C47
CONECT      H93    1 C47
CONECT      H94    1 C47
CONECT      H3     1 O1
END   
HET    8SN             36
HETNAM     8SN (3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanyl
HETNAM   2 8SN idene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-c
HETNAM   3 8SN arboxylic acid
FORMUL      8SN    C13 H18 N2 O3

RESIDUE   8SO     59
CONECT      C4     3 C8   C10  H1
CONECT      C5     3 C1   C11  H2
CONECT      C6     3 C2   C11  H3
CONECT      C7     3 C3   C12  H4
CONECT      C8     3 C4   C12  H5
CONECT      C10    3 C4   C3   C9
CONECT      C13    4 C20  H6   H7   H8
CONECT      C15    4 C21  H9   H10  H11
CONECT      C17    4 C11  C18  H12  H13
CONECT      C20    4 C13  C12  C19  H14
CONECT      C21    4 C15  C14  S29  H15
CONECT      C1     3 C5   C9   H16
CONECT      C2     3 C6   C9   H17
CONECT      C3     3 C7   C10  H18
CONECT      C9     3 C10  C1   C2
CONECT      C11    3 C5   C6   C17
CONECT      C12    3 C7   C8   C20
CONECT      C14    4 C21  H19  H20  H21
CONECT      C16    4 S28  H22  H23  H24
CONECT      C18    4 C17  N22  H25  H26
CONECT      C19    4 C20  N23  H27  H28
CONECT      N22    3 C18  S28  H29
CONECT      N23    3 C19  S29  H30
CONECT      O24    1 S28
CONECT      O25    1 S28
CONECT      O26    1 S29
CONECT      O27    1 S29
CONECT      S28    4 C16  N22  O24  O25
CONECT      S29    4 C21  N23  O26  O27
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 N22
CONECT      H30    1 N23
END   
HET    8SO             59
HETNAM     8SO N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]ph
HETNAM   2 8SO enyl]propyl]propane-2-sulfonamide
FORMUL      8SO    C21 H30 N2 O4 S2

RESIDUE   8SP     76
CONECT      N      3 CA   H    H2
CONECT      P      4 OG   O2P  O3G  O3P
CONECT      OG     2 P    CB
CONECT      C1A    3 O1A  O1G  C2A
CONECT      O1A    1 C1A
CONECT      C1B    3 O1B  C2B  O2G
CONECT      O1B    1 C1B
CONECT      CB     4 OG   CA   HB3  HB2
CONECT      C1G    4 O1G  C2G H11G H21G
CONECT      O1G    2 C1A  C1G
CONECT      C2A    4 C1A  C3A H12A H22A
CONECT      C2B    4 C1B  C3B H12B H22B
CONECT      CA     4 N    CB   C    HA
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C1B  C2G
CONECT      O2P    1 P
CONECT      C3A    4 C2A  C4A H13A H23A
CONECT      C3B    4 C2B  C4B H13B H23B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C3G    4 C2G  O3G H13G H23G
CONECT      O3G    2 P    C3G
CONECT      O3P    2 P    H42
CONECT      C4A    4 C3A  C5A H14A H24A
CONECT      C4B    4 C3B  C5B H14B H24B
CONECT      C5A    4 C4A  C6A H15A H25A
CONECT      C5B    4 C4B  C6B H15B H25B
CONECT      C6A    4 C5A  C7A H16A H26A
CONECT      C6B    4 C5B  C7B H16B H26B
CONECT      C7A    4 C6A  C8A H17A H27A
CONECT      C7B    4 C6B  C8B H17B H27B
CONECT      C8A    4 C7A H18A H28A H38A
CONECT      C8B    4 C7B H18B H28B H38B
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT     H11G    1 C1G
CONECT     H21G    1 C1G
CONECT      H      1 N
CONECT     H12A    1 C2A
CONECT     H22A    1 C2A
CONECT     H12B    1 C2B
CONECT     H22B    1 C2B
CONECT      HA     1 CA
CONECT      H2G    1 C2G
CONECT      H2     1 N
CONECT     H13A    1 C3A
CONECT     H23A    1 C3A
CONECT     H13B    1 C3B
CONECT     H23B    1 C3B
CONECT     H13G    1 C3G
CONECT     H23G    1 C3G
CONECT     H14A    1 C4A
CONECT     H24A    1 C4A
CONECT     H14B    1 C4B
CONECT     H24B    1 C4B
CONECT     H15A    1 C5A
CONECT     H25A    1 C5A
CONECT     H15B    1 C5B
CONECT     H25B    1 C5B
CONECT     H16A    1 C6A
CONECT     H26A    1 C6A
CONECT     H16B    1 C6B
CONECT     H26B    1 C6B
CONECT     H17A    1 C7A
CONECT     H27A    1 C7A
CONECT     H17B    1 C7B
CONECT     H27B    1 C7B
CONECT     H18A    1 C8A
CONECT     H28A    1 C8A
CONECT     H38A    1 C8A
CONECT     H18B    1 C8B
CONECT     H28B    1 C8B
CONECT     H38B    1 C8B
CONECT      HXT    1 OXT
xxCONECT      H42    1 O3P
END   
HET    8SP             76
HETNAM     8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)p
HETNAM   2 8SP hosphoryl]-L-serine
FORMUL      8SP    C22 H42 N1 O10 P1

RESIDUE   8SQ     29
CONECT      C10    3 C02  C09  H1
CONECT      C13    3 C12  N01  O01
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C10  C01  C03
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C01  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C08  H7
CONECT      C11    4 C03  C12  H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      N01    3 C13  O02  H12
CONECT      O01    1 C13
CONECT      O02    2 N01  H13
CONECT      H1     1 C10
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N01
CONECT      H13    1 O02
END   
HET    8SQ             29
HETNAM     8SQ 3-naphthalen-1-yl-~{N}-oxidanyl-propanamide
FORMUL      8SQ    C13 H13 N1 O2

RESIDUE   8SR     43
CONECT      C4     3 C3   C11  S26
CONECT      C5     3 C1   C16  N17
CONECT      C6     3 C1   C14  N18
CONECT      C7     3 C2   N20  S26
CONECT      C8     3 C2   N19  O21
CONECT      C10    4 C3   C12  H1   H2
CONECT      C13    4 C11  C12  H3   H4
CONECT      C15    4 C9   N18  H5   H6
CONECT      C1     3 C5   C6   H7
CONECT      C2     3 C7   C8   C3
CONECT      C3     3 C4   C10  C2
CONECT      C9     3 C15  N20  O22
CONECT      C11    4 C4   C13  H8   H9
CONECT      C12    4 C10  C13  H10  H11
CONECT      C14    4 C6   H12  H13  H14
CONECT      C16    4 C5   F23  F24  F25
CONECT      N17    2 C5   N18
CONECT      N18    3 C6   C15  N17
CONECT      N19    3 C8   H15  H16
CONECT      N20    3 C7   C9   H17
CONECT      O21    1 C8
CONECT      O22    1 C9
CONECT      F23    1 C16
CONECT      F24    1 C16
CONECT      F25    1 C16
CONECT      S26    2 C4   C7
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C1
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 N19
CONECT      H16    1 N19
CONECT      H17    1 N20
END   
HET    8SR             43
HETNAM     8SR 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoyl
HETNAM   2 8SR amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamid
HETNAM   3 8SR e
FORMUL      8SR    C16 H17 F3 N4 O2 S1

RESIDUE   8SS     21
CONECT      N1     3 C8   N2   H1
CONECT      N3     3 C9   H2   H3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 N1   C7   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C2   BR1
CONECT      N2     2 N1   C9
CONECT      C9     3 N3   C7   N2
CONECT      BR1    1 C3
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C2
END   
HET    8SS             21
HETNAM     8SS 4-(4-bromophenyl)-1H-pyrazol-3-amine
FORMUL      8SS    C9 H8 Br1 N3

RESIDUE   8ST     40
CONECT     CL16    1 C13
CONECT      C13    3CL16  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  N9
CONECT      N9     3 C10  C7   HN9
CONECT      C7     3 N9   O8   C2
CONECT      O8     1 C7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   N17
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      N17    3 C3   C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  N22  H23
CONECT      N22    2 C23  C21
CONECT      C21    3 N22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    8ST             40
HETNAM     8ST N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzami
HETNAM   2 8ST de
FORMUL      8ST    C19 H16 Cl1 N3 O1

RESIDUE   8SU     54
CONECT      O9     1 C9
CONECT      C9     3 O9   C10  C8
CONECT      C10    3 C9   C11  H1
CONECT      C11    3 C10  C12  H3
CONECT      C12    4 C11  C13  C8   H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H8
CONECT      C15    4 C14  C16  O15  H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  H19  H20  H21
CONECT      O15    2 C15  H22
CONECT      C8     4 C9   C12  C7   H23
CONECT      C7     4 C8   C6   H24  H25
CONECT      C6     3 C7   C5   H26
CONECT      C5     3 C6   C4   H27
CONECT      C4     4 C5   C3   H28  H29
CONECT      C3     4 C4   C2   H30  H31
CONECT      C2     4 C3   C1   H32  H33
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H34
CONECT      O2     1 C1
CONECT      H1     1 C10
CONECT      H3     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H8     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 O15
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C6
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 O1
END   
HET    8SU             54
HETSYN     8SU PROSTAGLANDIN A2 (PGA2)
HETNAM     8SU (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})
HETNAM   2 8SU -3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic 
HETNAM   3 8SU acid
FORMUL      8SU    C20 H30 O4

RESIDUE   8SV     29
CONECT      N1     3 C1   C2   H1
CONECT      N3     3 C5   C8   C9
CONECT      C4     3 C5   C3   N4
CONECT      C5     3 N3   C4   C6
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   N2
CONECT      C8     4 N3   H3   H4   H5
CONECT      C10    4 N4   H6   H7   H8
CONECT      C1     4 N1   H9   H10  H11
CONECT      C2     3 N1   C7   C3
CONECT      C3     3 C4   C2   H12
CONECT      N2     3 C7   O1   O2
CONECT      O1     1 N2
CONECT      O2     1 N2
CONECT      C9     3 N3   N4   O3
CONECT      N4     3 C4   C10  C9
CONECT      O3     1 C9
CONECT      H1     1 N1
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
END   
HET    8SV             29
HETNAM     8SV 1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2H-ben
HETNAM   2 8SV zimidazol-2-one
FORMUL      8SV    C10 H12 N4 O3

RESIDUE   8SW     82
CONECT      OAM    2 CBS  H1
CONECT      CBS    3 OAM  CBP  CBV
CONECT      CBP    3 CBS  OAJ  CAT
CONECT      OAJ    2 CBP  H2
CONECT      CAT    3 CBP  CAQ  H3
CONECT      CAQ    3 CAT  CAW  H4
CONECT      CAW    3 CAQ  CBV  H5
CONECT      CBV    3 CBS  CAW  CBK
CONECT      CBK    3 CBV  OAE  NBG
CONECT      OAE    1 CBK
CONECT      NBG    3 CBK  CBX  H6
CONECT      CBX    4 NBG  CBL  CBA  H7
CONECT      CBL    3 CBX  OAF  NBB
CONECT      OAF    1 CBL
CONECT      NBB    3 CBL  CAX  H8
CONECT      CAX    4 NBB  CAN  H9   H10
CONECT      CAN    2 CAX  CAA
CONECT      CAA    2 CAN  H11
CONECT      CBA    4 CBX  NBE  H12  H13
CONECT      NBE    3 CBA  C    H14
CONECT      C      3 NBE  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H15
CONECT      N      3 CA   CBJ  H16
CONECT      CBJ    3 N    OAD  CBU
CONECT      OAD    1 CBJ
CONECT      CBU    3 CBJ  CAV  CBR
CONECT      CAV    3 CBU  CAP  H17
CONECT      CAP    3 CAV  CAS  H18
CONECT      CAS    3 CAP  CBO  H19
CONECT      CBO    3 CAS  OAI  CBR
CONECT      OAI    2 CBO  H20
CONECT      CBR    3 CBU  CBO  OAL
CONECT      OAL    2 CBR  H21
CONECT      CB     4 CA   NBD  H22  H23
CONECT      NBD    3 CB   CBH  H24
CONECT      CBH    3 NBD  OAB  CAY
CONECT      OAB    1 CBH
CONECT      CAY    4 CBH  NBC  H25  H26
CONECT      NBC    3 CAY  CBI  H27
CONECT      CBI    3 NBC  OAC  CBT
CONECT      OAC    1 CBI
CONECT      CBT    3 CBI  CAU  CBQ
CONECT      CAU    3 CBT  CAO  H28
CONECT      CAO    3 CAU  CAR  H29
CONECT      CAR    3 CAO  CBN  H30
CONECT      CBN    3 CAR  OAH  CBQ
CONECT      OAH    2 CBN  H31
CONECT      CBQ    3 CBT  CBN  OAK
CONECT      OAK    2 CBQ  H32
CONECT      H1     1 OAM
CONECT      H2     1 OAJ
CONECT      H3     1 CAT
CONECT      H4     1 CAQ
CONECT      H5     1 CAW
CONECT      H6     1 NBG
CONECT      H7     1 CBX
CONECT      H8     1 NBB
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 NBE
CONECT      H15    1 CA
CONECT      H16    1 N
CONECT      H17    1 CAV
CONECT      H18    1 CAP
CONECT      H19    1 CAS
CONECT      H20    1 OAI
CONECT      H21    1 OAL
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 NBD
CONECT      H25    1 CAY
CONECT      H26    1 CAY
CONECT      H27    1 NBC
CONECT      H28    1 CAU
CONECT      H29    1 CAO
CONECT      H30    1 CAR
CONECT      H31    1 OAH
CONECT      H32    1 OAK
END   
HET    8SW             82
HETNAM     8SW ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonyla
HETNAM   2 8SW mino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonyla
HETNAM   3 8SW mino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]
HETNAM   4 8SW -3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2
HETNAM   5 8SW ,3-bis(oxidanyl)benzamide
FORMUL      8SW    C32 H32 N6 O12

RESIDUE   8SX     69
CONECT      C10    4 C06  C09  H1   H2
CONECT      C13    3 C08  H3   H4
CONECT      C15    4 C14  C16  C18  O03
CONECT      C17    4 C09  H5   H6   H7
CONECT      C20    4 C21  C19  H8   H9
CONECT      C21    3 C20  O04  O05
CONECT      C22    4 C24  C01  O04  C23
CONECT      C24    4 C22  H10  H11  H12
CONECT      C26    4 O07  H13  H14  H15
CONECT      C01    4 C22  C02  C03  H16
CONECT      C02    4 C01  C06  C11  C19
CONECT      C03    4 C01  C04  H17  H18
CONECT      C04    4 C03  C05  H19  H20
CONECT      C05    4 C04  C06  C07  C12
CONECT      C06    4 C10  C02  C05  H21
CONECT      C07    4 C05  C08  C16  C25
CONECT      C08    3 C13  C07  C09
CONECT      C09    4 C10  C17  C08  C14
CONECT      C11    4 C02  H22  H23  H24
CONECT      C12    4 C05  H25  H26  H27
CONECT      C14    3 C15  C09  O01
CONECT      O01    1 C14
CONECT      C16    3 C15  C07  O02
CONECT      O02    1 C16
CONECT      C18    4 C15  H28  H29  H30
CONECT      O03    2 C15  H31
CONECT      C19    4 C20  C02  H32  H33
CONECT      O04    2 C21  C22
CONECT      O05    1 C21
CONECT      C23    4 C22  H34  H35  H36
CONECT      C25    3 C07  O06  O07
CONECT      O06    1 C25
CONECT      O07    2 C26  C25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C01
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C06
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 O03
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C23
END   
HET    8SX             69
HETNAM     8SX preaustinoid A1
FORMUL      8SX    C26 H36 O7

RESIDUE   8SY     25
CONECT      N1     3 C10  C1   C2
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 N1   C5   C9
CONECT      C1     4 N1   H5   H6   H7
CONECT      C2     3 N1   C3   O1
CONECT      C3     4 C4   C2   H8   H9
CONECT      C9     3 C8   C10  H10
CONECT      N2     3 C7   H11  H12
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 N2
CONECT      H12    1 N2
END   
HET    8SY             25
HETNAM     8SY 6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one
FORMUL      8SY    C10 H12 N2 O1

RESIDUE   8SZ     26
CONECT      C10    4 N04  C09  H1   H2
CONECT      O01    1 C11
CONECT      O02    2 N05  H3
CONECT      N03    3 C08  H4   H5
CONECT      N04    3 C10  H7   H8
CONECT      N05    3 O02  C11  H10
CONECT      C06    4 C07  C08  H11  H12
CONECT      C07    4 C06  C09  H13  H14
CONECT      C08    4 N03  C06  C11  H15
CONECT      C09    4 C10  C07  H16  H17
CONECT      C11    3 O01  N05  C08
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 O02
CONECT      H4     1 N03
CONECT      H5     1 N03
CONECT      H7     1 N04
CONECT      H8     1 N04
CONECT      H10    1 N05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
END   
HET    8SZ             26
HETNAM     8SZ (2~{S})-2,6-bis(azanyl)-~{N}-oxidanyl-hexanamide
FORMUL      8SZ    C6 H15 N3 O2

RESIDUE   8T0     67
CONECT      C10    4 C06  C09  H1   H2
CONECT      C13    3 C08  H3   H4
CONECT      C15    4 C14  C16  C18  O03
CONECT      C17    4 C09  H5   H6   H7
CONECT      C20    3 C21  C19  H8
CONECT      C21    3 C20  O04  O05
CONECT      C22    4 C24  C01  O04  C23
CONECT      C24    4 C22  H9   H10  H11
CONECT      C26    4 O07  H12  H13  H14
CONECT      C01    4 C22  C02  C03  H15
CONECT      C02    4 C01  C06  C11  C19
CONECT      C03    4 C01  C04  H16  H17
CONECT      C04    4 C03  C05  H18  H19
CONECT      C05    4 C04  C06  C07  C12
CONECT      C06    4 C10  C02  C05  H20
CONECT      C07    4 C05  C08  C16  C25
CONECT      C08    3 C13  C07  C09
CONECT      C09    4 C10  C17  C08  C14
CONECT      C11    4 C02  H21  H22  H23
CONECT      C12    4 C05  H24  H25  H26
CONECT      C14    3 C15  C09  O01
CONECT      O01    1 C14
CONECT      C16    3 C15  C07  O02
CONECT      O02    1 C16
CONECT      C18    4 C15  H27  H28  H29
CONECT      O03    2 C15  H30
CONECT      C19    3 C20  C02  H31
CONECT      O04    2 C21  C22
CONECT      O05    1 C21
CONECT      C23    4 C22  H32  H33  H34
CONECT      C25    3 C07  O06  O07
CONECT      O06    1 C25
CONECT      O07    2 C26  C25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C06
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 O03
CONECT      H31    1 C19
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C23
END   
HET    8T0             67
HETNAM     8T0 preaustinoid A2
FORMUL      8T0    C26 H34 O7

RESIDUE   8T1     23
CONECT      N1     3 C10  C1   C2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 N1   C5   C9
CONECT      C1     4 N1   H4   H5   H6
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 C4   C2   H7
CONECT      C9     3 C8   C10  H8
CONECT      N2     3 C7   H9   H10
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 N2
CONECT      H10    1 N2
END   
HET    8T1             23
HETNAM     8T1 6-amino-1-methylquinolin-2(1H)-one
FORMUL      8T1    C10 H10 N2 O1

RESIDUE   8T2     81
CONECT      OAI    2 CBN  H1
CONECT      CBN    3 OAI  CBK  CBQ
CONECT      CBK    3 CBN  OAF  CAO
CONECT      OAF    2 CBK  H2
CONECT      CAO    3 CBK  CAL  H3
CONECT      CAL    3 CAO  CAR  H4
CONECT      CAR    3 CAL  CBQ  H5
CONECT      CBQ    3 CBN  CAR  CBG
CONECT      CBG    3 CBQ  OAB  NBC
CONECT      OAB    1 CBG
CONECT      NBC    3 CBG  CAY  H6
CONECT      CAY    4 NBC  CAV  H7   H8
CONECT      CAV    4 CAY  CAW  H9   H10
CONECT      CAW    4 CAV  CB   H11  H12
CONECT      CB     4 CAW  CA   H13  H14
CONECT      CA     4 CB   N    C    H15
CONECT      N      3 CA   CBH  H16
CONECT      CBH    3 N    OAC  CBR
CONECT      OAC    1 CBH
CONECT      CBR    3 CBH  CAS  CBO
CONECT      CAS    3 CBR  CAM  H17
CONECT      CAM    3 CAS  CAP  H18
CONECT      CAP    3 CAM  CBL  H19
CONECT      CBL    3 CAP  OAG  CBO
CONECT      OAG    2 CBL  H20
CONECT      CBO    3 CBR  CBL  OAJ
CONECT      OAJ    2 CBO  H21
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      NBD    3 C    CAZ  H22
CONECT      CAZ    4 NBD  CAU  H23  H24
CONECT      CAU    4 CAZ  CAT  H25  H26
CONECT      CAT    4 CAU  CAX  H27  H28
CONECT      CAX    4 CAT  NBB  H29  H30
CONECT      NBB    3 CAX  CBF  H31
CONECT      CBF    3 NBB  OAA  CBP
CONECT      OAA    1 CBF
CONECT      CBP    3 CBF  CAQ  CBM
CONECT      CAQ    3 CBP  CAK  H32
CONECT      CAK    3 CAQ  CAN  H33
CONECT      CAN    3 CAK  CBJ  H34
CONECT      CBJ    3 CAN  OAE  CBM
CONECT      OAE    2 CBJ  H35
CONECT      CBM    3 CBP  CBJ  OAH
CONECT      OAH    2 CBM  H36
CONECT      H1     1 OAI
CONECT      H2     1 OAF
CONECT      H3     1 CAO
CONECT      H4     1 CAL
CONECT      H5     1 CAR
CONECT      H6     1 NBC
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CA
CONECT      H16    1 N
CONECT      H17    1 CAS
CONECT      H18    1 CAM
CONECT      H19    1 CAP
CONECT      H20    1 OAG
CONECT      H21    1 OAJ
CONECT      H22    1 NBD
CONECT      H23    1 CAZ
CONECT      H24    1 CAZ
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CAT
CONECT      H28    1 CAT
CONECT      H29    1 CAX
CONECT      H30    1 CAX
CONECT      H31    1 NBB
CONECT      H32    1 CAQ
CONECT      H33    1 CAK
CONECT      H34    1 CAN
CONECT      H35    1 OAE
CONECT      H36    1 OAH
END   
HET    8T2             81
HETNAM     8T2 ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino
HETNAM   2 8T2 ]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylami
HETNAM   3 8T2 no]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
FORMUL      8T2    C31 H36 N4 O10

RESIDUE   8T3     44
CONECT      CL     1 C21
CONECT      C21    3 CL   C20  C25
CONECT      C20    3 C21  N10  H20
CONECT      N10    2 C20  C12
CONECT      C25    3 C21  C18  H25
CONECT      C18    3 C25  C12  H18
CONECT      C12    3 N10  C18  C8
CONECT      C8     3 C12  O16  N11
CONECT      O16    1 C8
CONECT      N11    3 C8   C15  H11
CONECT      C15    3 N11  C22  C14
CONECT      C22    3 C15  C19  H22
CONECT      C19    3 C22  C13  H19
CONECT      C13    3 C19  F23  C7
CONECT      F23    1 C13
CONECT      C14    3 C15  C7   H14
CONECT      C7     3 C13  C14  C2
CONECT      C2     4 C7   C24  C9   N1
CONECT      C24    4 C2  H241 H242 H243
CONECT      C9     4 C2   C4  H91C H92C
CONECT      C4     4 C9   C6   C3   H4
CONECT      C6     4 C4   C3  H61C H62C
CONECT      C3     4 C4   C6   C5   H3
CONECT      C5     3 C3   N1   N17
CONECT      N1     2 C2   C5
CONECT      N17    3 C5  H171 H172
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT      H11    1 N11
CONECT      H22    1 C22
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    8T3             44
HETSYN     8T3 N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]he
HETSYN   2 8T3 pt-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carbox
HETSYN   3 8T3 amide
HETNAM     8T3 N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]h
HETNAM   2 8T3 ept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine
HETNAM   3 8T3 -2-carbox amide
FORMUL      8T3    C19 H18 Cl1 F1 N4 O1

RESIDUE   8T4     30
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     3 C1   C2   N2
CONECT      C2     3 N1   C3   N3
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 N1   C4
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C5   C9   H9
CONECT      N3     3 C2   C11  C14
CONECT      C11    3 N3   C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 N3   C13  H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
END   
HET    8T4             30
HETNAM     8T4 1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole
FORMUL      8T4    C14 H13 N3

RESIDUE   8T5     91
CONECT      N1     3 C2   C5   C25
CONECT      C2     4 N1   C3   C1   H22
CONECT      C3     4 C2   C4   H32  H31
CONECT      N4     3 C12  C32  H43
CONECT      C5     4 N1   C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C21  C23  H8
CONECT      C1     3 C2   O1   O2
CONECT      C10    4 C20  C9   N3   H10
CONECT      C11    3 C12  N5   O4
CONECT      C12    4 N4   C11  C13  H12
CONECT      C13    4 C12  C14  H13  H2A
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C19  CL
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C10  N2   O6
CONECT      C21    4 C8   C25  N2   H21
CONECT      C23    4 C8   C48  H93  H23
CONECT      C24    4 C27  C9   H24  H4A
CONECT      C25    3 N1   C21  O7
CONECT      C26    3 C28  C35  H26
CONECT      C27    4 C24  C28  N3   H27
CONECT      C28    3 C26  C27  H28
CONECT      C29    4 C30  C34  H29  H37
CONECT      C30    4 C29  N5   H36  H30
CONECT      C31    3 C35  N3   O3
CONECT      C32    3 N4   C33  O5
CONECT      C33    4 C32  H34  H33  H35
CONECT      C34    4 C29  C35  H38  H39
CONECT      C35    4 C26  C31  C34  N5
CONECT      C4     4 C3   C5   H41  H42
CONECT      C48    4 C23  C49  H94  H48
CONECT      C49    4 C48  N2   H49  H95
CONECT      C9     4 C10  C24  H92  H91
CONECT      N2     3 C20  C21  C49
CONECT      N3     3 C10  C27  C31
CONECT      N5     3 C11  C30  C35
CONECT      O1     1 C1
CONECT      O2     2 C1   H1
CONECT      O3     1 C31
CONECT      O4     1 C11
CONECT      O5     1 C32
CONECT      O6     1 C20
CONECT      O7     1 C25
CONECT      CL     1 C15
CONECT      H22    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H43    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H2A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H93    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H4A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H37    1 C29
CONECT      H36    1 C30
CONECT      H30    1 C30
CONECT      H34    1 C33
CONECT      H33    1 C33
CONECT      H35    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H94    1 C48
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H95    1 C49
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H1     1 O2
END   
HET    8T5             91
HETNAM     8T5 (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-
HETNAM   2 8T5 1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-
HETNAM   3 8T5 oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,
HETNAM   4 8T5 2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diaz
HETNAM   5 8T5 atricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic aci
HETNAM   6 8T5 d
FORMUL      8T5    C36 H42 Cl1 N5 O7

RESIDUE   8T6     63
CONECT      C1     3 C2   C30  H1
CONECT      C10    4 C9   H2   H3   H4
CONECT      C11    4 C9   H5   H6   H7
CONECT      C12    3 C30  N13  O33
CONECT      C13    4 C9   H8   H9   H10
CONECT      C14    4 C15  C34  N13  H11
CONECT      C15    3 C14  N16  O38
CONECT      C17    4 C19  C8   N16  H12
CONECT      C19    4 C17  C20  H13  H14
CONECT      C2     3 C1   C3   C7
CONECT      C20    4 C19  C21  C24  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  N23  H18  H19
CONECT      C24    3 C20  N23  O26
CONECT      C3     3 C2   C4   N1
CONECT      C30    3 C1   C12  N1
CONECT      C34    4 C14  C9   H20  H21
CONECT      C4     3 C3   C5   H22
CONECT      C5     3 C4   C6   H23
CONECT      C6     3 C5   C7   H24
CONECT      C7     3 C2   C6   H25
CONECT      C8     4 C17  O9   H26  H27
CONECT      C9     4 C10  C11  C13  C34
CONECT      N1     3 C3   C30  H28
CONECT      N13    3 C12  C14  H29
CONECT      N16    3 C15  C17  H30
CONECT      N23    3 C22  C24  H31
CONECT      O26    1 C24
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O9     2 C8   H32
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 N1
CONECT      H29    1 N13
CONECT      H30    1 N16
CONECT      H31    1 N23
CONECT      H32    1 O9
END   
HET    8T6             63
HETNAM     8T6 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl
HETNAM   2 8T6 ]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-i
HETNAM   3 8T6 ndole-2-carboxamide
FORMUL      8T6    C23 H32 N4 O4

RESIDUE   8T7     27
CONECT      N1     3 C1   C2   N2
CONECT      N3     3 C2   H1   H2
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C3   C11  N2
CONECT      C1     4 N1   H7   H8   H9
CONECT      C2     3 N1   N3   C3
CONECT      C3     3 C4   C10  C2
CONECT      C9     3 C4   C8   H10
CONECT      C11    4 C10  F1   F2   F3
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      N2     2 N1   C10
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C9
END   
HET    8T7             27
HETNAM     8T7 1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amin
HETNAM   2 8T7 e
FORMUL      8T7    C11 H10 F3 N3

RESIDUE   8T8     45
CONECT      FAA    1 CBA
CONECT      CBA    4 FAA  FAB  FAC  OAR
CONECT      FAB    1 CBA
CONECT      FAC    1 CBA
CONECT      OAR    2 CBA  CAU
CONECT      CAU    3 OAR  CAK  CAI
CONECT      CAK    3 CAU  CAX  H1
CONECT      CAI    3 CAU  CAJ  H2
CONECT      CAJ    3 CAI  CAY  H3
CONECT      CAY    3 CAJ  CAX  CAV
CONECT      CAX    3 CAK  CAY  NAQ
CONECT      NAQ    3 CAX  CAW  H4
CONECT      CAW    3 NAQ  CAV  CAZ
CONECT      CAV    3 CAY  CAW  CAM
CONECT      CAM    4 CAV  CAL  H5   H6
CONECT      CAL    4 CAM  CAN  H7   H8
CONECT      CAN    4 CAL  CAZ  H9   H10
CONECT      CAZ    4 CAW  CAN  NAP  H11
CONECT      NAP    3 CAZ  CAO  H12
CONECT      CAO    4 NAP  CAT  H14  H15
CONECT      CAT    3 CAO  CAG  CAH
CONECT      CAG    3 CAT  CAE  H16
CONECT      CAE    3 CAG  CAS  H17
CONECT      CAS    3 CAE  BR   CAF
CONECT      BR     1 CAS
CONECT      CAF    3 CAS  CAH  H18
CONECT      CAH    3 CAT  CAF  H19
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 NAQ
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAZ
CONECT      H12    1 NAP
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAG
CONECT      H17    1 CAE
CONECT      H18    1 CAF
CONECT      H19    1 CAH
END   
HET    8T8             45
HETNAM     8T8 (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyl
HETNAM   2 8T8 oxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine
FORMUL      8T8    C20 H18 Br1 F3 N2 O1

RESIDUE   8T9     65
CONECT      C10    4 C06  C09  H1   H2
CONECT      C13    3 C09  O01  C14
CONECT      C15    3 C07  C14  O02
CONECT      C17    4 C14  H3   H4   H5
CONECT      C20    3 C22  C01  H6
CONECT      C21    3 C22  O04  O05
CONECT      C22    3 C20  C21  H8
CONECT      C24    4 C19  H10  H11  H12
CONECT      C26    4 O07  H13  H14  H15
CONECT      C01    4 C20  C02  C03  C19
CONECT      C02    3 C01  C06  C18
CONECT      C03    4 C01  C04  H17  H18
CONECT      C04    4 C03  C05  H19  H20
CONECT      C05    4 C04  C06  C07  C11
CONECT      C06    3 C10  C02  C05
CONECT      C07    4 C15  C05  C08  C25
CONECT      C08    3 C07  C09  C12
CONECT      C09    4 C10  C13  C08  C16
CONECT      C11    4 C05  H22  H23  H24
CONECT      C12    3 C08  H25  H26
CONECT      O01    1 C13
CONECT      C14    4 C13  C15  C17  O03
CONECT      O02    1 C15
CONECT      C16    4 C09  H27  H28  H29
CONECT      O03    2 C14  H30
CONECT      C18    4 C02  H31  H32  H33
CONECT      C19    4 C24  C01  O04  C23
CONECT      O04    2 C21  C19
CONECT      O05    1 C21
CONECT      C23    4 C19  H34  H35  H36
CONECT      C25    3 C07  O06  O07
CONECT      O06    1 C25
CONECT      O07    2 C26  C25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H8     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 O03
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C23
END   
HET    8T9             65
HETNAM     8T9 preaustinoid A3
FORMUL      8T9    C26 H32 O7

RESIDUE   8TA     26
CONECT      N1     2 C4   C3
CONECT      N3     3 C8   N2   H1
CONECT      C4     3 N1   C5   C6
CONECT      C5     3 C4   C1   H2
CONECT      C6     3 C4   C7   C8
CONECT      C7     3 C6   N2   H3
CONECT      C8     3 N3   C6   N4
CONECT      C10    3 C9   C11  H4
CONECT      C1     3 C5   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 N1   C2   H7
CONECT      N2     2 N3   C7
CONECT      N4     3 C8   C9   C12
CONECT      C9     3 C10  N4   H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 N4   C11  H10
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
END   
HET    8TA             26
HETNAM     8TA 2-[5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine
FORMUL      8TA    C12 H10 N4

RESIDUE   8TB     91
CONECT      C11    3 C12  N5   O4
CONECT      C12    4 C11  C13  N4   H12
CONECT      C13    4 C12  C14  H13  H2A
CONECT      C15    3 C19  C14  CL
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C10  N2   O6
CONECT      C21    4 C25  C8   N2   H21
CONECT      C22    4 C23  N2   H96  H97
CONECT      C23    4 C22  C8   H23  H95
CONECT      C24    4 C27  C9   H24  H4A
CONECT      C25    3 C21  N1   O7
CONECT      C1     3 C2   O1   O2
CONECT      C10    4 C20  C9   N3   H10
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C17  C14  H16
CONECT      C18    3 C17  C19  H18
CONECT      C2     4 C1   C3   N1   H22
CONECT      C26    3 C28  C35  H26
CONECT      C27    4 C24  C28  N3   H27
CONECT      C28    3 C26  C27  H28
CONECT      C29    4 C30  C34  H29  H37
CONECT      C3     4 C2   C4   H31  H32
CONECT      C30    4 C29  N5   H30  H36
CONECT      C31    3 C35  N3   O3
CONECT      C32    3 C33  N4   O5
CONECT      C33    4 C32  H34  H35  H33
CONECT      C34    4 C29  C35  H39  H38
CONECT      C35    4 C26  C31  C34  N5
CONECT      C4     4 C3   C49  C5   H41
CONECT      C49    4 C4   H94  H49  H93
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C21  C23  C7   H8
CONECT      C9     4 C24  C10  H91  H92
CONECT      N1     3 C25  C2   C5
CONECT      N2     3 C20  C21  C22
CONECT      N3     3 C10  C27  C31
CONECT      N4     3 C12  C32  H42
CONECT      N5     3 C11  C30  C35
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O3     1 C31
CONECT      O4     1 C11
CONECT      O5     1 C32
CONECT      O6     1 C20
CONECT      O7     1 C25
CONECT      CL     1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H2A    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H96    1 C22
CONECT      H97    1 C22
CONECT      H23    1 C23
CONECT      H95    1 C23
CONECT      H24    1 C24
CONECT      H4A    1 C24
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C2
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H37    1 C29
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H30    1 C30
CONECT      H36    1 C30
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H33    1 C33
CONECT      H39    1 C34
CONECT      H38    1 C34
CONECT      H41    1 C4
CONECT      H94    1 C49
CONECT      H49    1 C49
CONECT      H93    1 C49
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H42    1 N4
CONECT      H1     1 O1
END   
HET    8TB             91
HETNAM     8TB (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a
HETNAM   2 8TB }~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propan
HETNAM   3 8TB oyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindoli
HETNAM   4 8TB zine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidan
HETNAM   5 8TB ylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13
HETNAM   6 8TB -carboxylic acid
FORMUL      8TB    C36 H42 Cl1 N5 O7

RESIDUE   8TC     70
CONECT      C10    4 C05  C09  C14  H1
CONECT      C13    4 C20  C12  C14  C23
CONECT      C15    4 C03  H2   H3   H4
CONECT      C17    4 C05  H5   H6   H7
CONECT      C20    3 C13  C21  O02
CONECT      C21    4 C20  C22  C24  O04
CONECT      C22    3 C21  C11  O03
CONECT      C24    4 C21  H8   H9   H10
CONECT      C26    4 O06  H11  H12  H13
CONECT      C01    4 C02  C06  H14  H15
CONECT      C02    4 C01  C03  O01  H16
CONECT      C03    4 C15  C02  C04  C16
CONECT      C04    4 C03  C05  C07  H17
CONECT      C05    4 C10  C17  C04  C06
CONECT      C06    4 C01  C05  H18  H19
CONECT      C07    4 C04  C08  H20  H21
CONECT      C08    4 C07  C09  H22  H23
CONECT      C09    4 C10  C08  C11  C18
CONECT      C11    4 C22  C09  C12  C25
CONECT      C12    3 C13  C11  C19
CONECT      C14    4 C10  C13  H24  H25
CONECT      C16    4 C03  H26  H27  H28
CONECT      O01    2 C02  H29
CONECT      C18    4 C09  H30  H31  H32
CONECT      C19    3 C12  H33  H34
CONECT      O02    1 C20
CONECT      O03    1 C22
CONECT      C23    4 C13  H35  H36  H37
CONECT      O04    2 C21  H38
CONECT      C25    3 C11  O05  O06
CONECT      O05    1 C25
CONECT      O06    2 C26  C25
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C02
CONECT      H17    1 C04
CONECT      H18    1 C06
CONECT      H19    1 C06
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 O01
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 O04
END   
HET    8TC             70
HETNAM     8TC berkeleyone A
FORMUL      8TC    C26 H38 O6

RESIDUE   8TD     24
CONECT      N1     3 C1   C2   C9
CONECT      N3     3 C6   H1   H2
CONECT      C4     3 C5   N2   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C1     4 N1   H6   H7   H8
CONECT      C2     3 N1   N2   O1
CONECT      N2     3 C4   C2   C3
CONECT      C3     4 N2   H9   H10  H11
CONECT      C9     3 N1   C4   C8
CONECT      O1     1 C2
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
END   
HET    8TD             24
HETNAM     8TD 5-amino-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
FORMUL      8TD    C9 H11 N3 O1

RESIDUE   8TE     88
CONECT      C1     3 C2   C3   O33
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  C48
CONECT      C13    3 C12  C8   O51
CONECT      C15    3 C16  C20  H2
CONECT      C16    3 C15  C17  C48
CONECT      C17    3 C16  C18  O31
CONECT      C18    3 C17  C33  C19
CONECT      C22    4 C46  P23  H3   H4
CONECT      C33    4 C18  C42  H5   H6
CONECT      C34    4 C6   P35  H7   H8
CONECT      C35    4 C20  P36  H9   H10
CONECT      O31    2 C17  H11
CONECT      C42    3 C33  C43  C47
CONECT      C43    3 C42  C44  O28
CONECT      C44    3 C43  C45  C30
CONECT      C45    3 C44  C46  H12
CONECT      C46    3 C22  C45  C47
CONECT      C47    3 C42  C46  H13
CONECT      C48    4 C12  C16  H14  H15
CONECT      O41    2 P36  H16
CONECT      C2     3 C1   C4   C30
CONECT      C3     3 C1   C5   C7
CONECT      C4     3 C2   C6   H17
CONECT      C5     3 C3   C6   H18
CONECT      C6     3 C34  C4   C5
CONECT      C7     4 C3   C8   H19  H20
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C8   C10  H21
CONECT      C10    3 C11  C9   C67
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C15  C35  C19
CONECT      O33    2 C1   H23
CONECT      P35    4 C34  O36  O37  O38
CONECT      O36    2 P35  H24
CONECT      O37    1 P35
CONECT      O38    2 P35  H25
CONECT      O51    2 C13  H26
CONECT      C67    4 C10  P68  H27  H28
CONECT      P68    4 C67  O70  O71  O72
CONECT      O70    2 P68  H29
CONECT      O71    1 P68
CONECT      O72    2 P68  H30
CONECT      P23    4 C22  O24  O25  O26
CONECT      O24    2 P23  H31
CONECT      O25    2 P23  H32
CONECT      O26    1 P23
CONECT      O28    2 C43  H33
CONECT      C30    4 C44  C2   H34  H35
CONECT      P36    4 C35  O41  O39  O40
CONECT      O39    2 P36  H36
CONECT      O40    1 P36
CONECT      H1     1 C11
CONECT      H2     1 C15
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C35
CONECT      H10    1 C35
CONECT      H11    1 O31
CONECT      H12    1 C45
CONECT      H13    1 C47
CONECT      H14    1 C48
CONECT      H15    1 C48
xxCONECT      H16    1 O41
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C9
CONECT      H22    1 C19
CONECT      H23    1 O33
xxCONECT      H24    1 O36
xxCONECT      H25    1 O38
CONECT      H26    1 O51
CONECT      H27    1 C67
CONECT      H28    1 C67
xxCONECT      H29    1 O70
xxCONECT      H30    1 O72
xxCONECT      H31    1 O24
xxCONECT      H32    1 O25
CONECT      H33    1 O28
CONECT      H34    1 C30
CONECT      H35    1 C30
xxCONECT      H36    1 O39
END   
HET    8TE             88
HETNAM     8TE p-Methylphosphonatocalix[4]arene
FORMUL      8TE    C32 H36 O16 P4

RESIDUE   8TF     68
CONECT      CAC    4 CAD  H1   H2   H3
CONECT      CAD    4 CAC  NAA  H4   H5
CONECT      NAA    3 CAD  CAE  CAN
CONECT      CAE    3 NAA  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  H6
CONECT      CAI    3 CAJ  CAH  H7
CONECT      CAH    3 CAI  CAG  H8
CONECT      CAG    3 CAH  CAF  H9
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAK    4 CAF  CAL  CAM  CAN
CONECT      CAL    4 CAK  H10  H11  H12
CONECT      CAM    4 CAK  H13  H14  H15
CONECT      CAN    3 NAA  CAK  CAO
CONECT      CAO    3 CAN  CAP  H16
CONECT      CAP    4 CAO  CBF  CAQ  H17
CONECT      CBF    3 CAP  OBH  CAR
CONECT      OBH    1 CBF
CONECT      CAQ    3 CAP  OBG  CAR
CONECT      OBG    1 CAQ
CONECT      CAR    4 CBF  CAQ  CAS  H18
CONECT      CAS    3 CAR  CAT  H19
CONECT      CAT    3 CAS  CBC  NAB
CONECT      CBC    4 CAT  CBD  CBE  CAX
CONECT      CBD    4 CBC  H20  H21  H22
CONECT      CBE    4 CBC  H23  H24  H25
CONECT      CAX    3 CBC  CAY  CAW
CONECT      CAY    3 CAX  CAZ  H26
CONECT      CAZ    3 CAY  CBA  H27
CONECT      CBA    3 CAZ  CBB  H28
CONECT      CBB    3 CBA  CAW  H29
CONECT      CAW    3 CAX  CBB  NAB
CONECT      NAB    3 CAT  CAW  CAU
CONECT      CAU    4 NAB  CAV  H30  H31
CONECT      CAV    4 CAU  H32  H33  H34
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAO
CONECT      H17    1 CAP
CONECT      H18    1 CAR
CONECT      H19    1 CAS
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CBE
CONECT      H26    1 CAY
CONECT      H27    1 CAZ
CONECT      H28    1 CBA
CONECT      H29    1 CBB
CONECT      H30    1 CAU
CONECT      H31    1 CAU
CONECT      H32    1 CAV
CONECT      H33    1 CAV
CONECT      H34    1 CAV
END   
HET    8TF             68
HETSYN     8TF Dye with squaraine-scaffold
HETNAM     8TF 2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methy
HETNAM   2 8TF l]cyclobutane-1,3-dione
FORMUL      8TF    C30 H34 N2 O2

RESIDUE   8TG     23
CONECT      N1     3 C10  C1   C2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   BR1
CONECT      C10    3 N1   C5   C9
CONECT      C1     4 N1   H3   H4   H5
CONECT      C2     3 N1   C3   O3
CONECT      C3     3 C4   C2   H6
CONECT      C9     3 C8   C10  H7
CONECT      BR1    1 C8
CONECT      N2     3 C7   O1   O2
CONECT      O1     1 N2
CONECT      O2     1 N2
CONECT      O3     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C9
END   
HET    8TG             23
HETNAM     8TG 7-bromo-1-methyl-6-nitroquinolin-2(1H)-one
FORMUL      8TG    C10 H7 Br1 N2 O3

RESIDUE   8TH     76
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   C13  N3
CONECT      O3     1 S2
CONECT      C21    4 N3   C22  H1   H2
CONECT      C13    3 S2   C18  C14
CONECT      C18    3 C13  C17  H3
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C17  C15  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      N3     3 S2   C21  IR
CONECT      CL     1 IR
CONECT      C1     4 IR   C11  C3   C9
CONECT      C11    4 C1   H8   H9   H10
CONECT      C3     4 IR   C1   C4   C5
CONECT      C4     4 C3   H11  H12  H13
CONECT      C5     4 IR   C3   C6   C7
CONECT      C6     4 C5   H14  H15  H16
CONECT      C7     4 IR   C5   C8   C9
CONECT      C8     4 C7   C40  H17  H18
CONECT      C9     4 IR   C1   C7   C10
CONECT      C10    4 C9   H19  H20  H21
CONECT      N21    3 IR   C22  C24
CONECT      C22    3 C21  N21  C23
CONECT      C24    3 N21  C25  H22
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  C23  C27
CONECT      C23    3 C22  C26  H24
CONECT      C27    3 C26  C30  C28
CONECT      C30    3 C27  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  S1   C29
CONECT      S1     4 C32  N2   O2   O1
CONECT      N2     3 S1   H27  H28
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C29    3 C32  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C40    4 C8   C41  H31  H32
CONECT      C41    4 C40  H33  H34  H35
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C23
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 N2
CONECT      H28    1 N2
CONECT      H29    1 C29
CONECT      H30    1 C28
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C41
END   
HET    8TH             76
HETNAM     8TH chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2
HETNAM   2 8TH -yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3
HETNAM   3 8TH ,4-tetramethyl-5-propylcyclopentadienyl]iridium
FORMUL      8TH    C30 H35 Cl1 Ir1 N3 O4 S2

RESIDUE   8TJ     21
CONECT      N1     3 C1   C2   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   N2   H5
CONECT      C1     4 N1   H6   H7   H8
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 C4   C2   S1
CONECT      N2     2 C8   C9
CONECT      C9     3 C5   N2   S1
CONECT      S1     2 C3   C9
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
END   
HET    8TJ             21
HETNAM     8TJ N-methylthieno[2,3-b]pyridine-2-carboxamide
FORMUL      8TJ    C9 H8 N2 O1 S1

RESIDUE   8TK     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   S4   H4
CONECT      N6     3 C2   C7   C5
CONECT      C7     3 N6   C9   O8
CONECT      C9     3 C7   C10  C25
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C5   H6
CONECT      C12    4 C10  C14  N15  H7
CONECT      C14    4 C12  H8   H9   H10
CONECT      C16    3 N15  C17  N21
CONECT      C20    3 N19  N21  H11
CONECT      C27    3 C26  C28  H12
CONECT      C30    3 C25  C29  H13
CONECT      S4     2 C3   C5
CONECT      C5     3 N6   C11  S4
CONECT      O8     1 C7
CONECT      N15    3 C12  C16  H14
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  N19  N22
CONECT      N19    2 C20  C18
CONECT      N21    2 C16  C20
CONECT      N22    3 C18  H15  H16
CONECT      C23    2 C17  N24
CONECT      N24    1 C23
CONECT      C25    3 C9   C30  C26
CONECT      C26    3 C27  C25  H17
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C30  C28  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C20
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 N15
CONECT      H15    1 N22
CONECT      H16    1 N22
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H19    1 C29
END   
HET    8TK             47
HETNAM     8TK 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phen
HETNAM   2 8TK yl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimid
HETNAM   3 8TK ine-5-carbonitrile
FORMUL      8TK    C21 H18 N6 O1 S1

RESIDUE   8TL     64
CONECT      N1     3 C6   O1   C3
CONECT      N3     3 C13  C11  C12
CONECT      C4     4 C5   C1   H1   H2
CONECT      C5     4 C4   H3   H4   H5
CONECT      C6     3 N1   O4   O3
CONECT      C7     4 C8   C9   O4   H6
CONECT      C8     4 C7   H7   H8   H9
CONECT      C10    4 N2   C12  C18  H10
CONECT      C13    4 N3   C14  H11  H12
CONECT      C15    4 C17  C14  C16  H13
CONECT      C17    4 C15  H14  H15  H16
CONECT      C20    4 S1   H17  H18  H19
CONECT      C9     4 C7   H20  H21  H22
CONECT      O4     2 C6   C7
CONECT      O3     1 C6
CONECT      O1     2 N1   C1
CONECT      C1     4 C4   O1   C2   H23
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C10  C2   C3
CONECT      C3     4 N1   N2   C11  H24
CONECT      C11    4 N3   C3   H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C16    4 C15  H29  H30  H31
CONECT      C12    3 N3   C10  O5
CONECT      O5     1 C12
CONECT      C18    4 C10  C19  H32  H33
CONECT      C19    4 C18  S1   H34  H35
CONECT      S1     2 C20  C19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C1
CONECT      H24    1 C3
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
END   
HET    8TL             64
HETNAM     8TL propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-
HETNAM   2 8TL methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydr
HETNAM   3 8TL o-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
FORMUL      8TL    C20 H35 N3 O5 S1

RESIDUE   8TM     32
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C10  H3
CONECT      C4     3 C2   C11  H4
CONECT      C5     3 C7   C12  H5
CONECT      C6     3 C8   C12  H6
CONECT      C7     3 C5   C13  H7
CONECT      C8     3 C6   C13  H8
CONECT      C9     3 N16  N17  H9
CONECT      C10    3 C3   C11  C14
CONECT      C11    3 C4   C10  N16
CONECT      C12    3 C5   C6   N18
CONECT      C13    3 C7   C8   S22
CONECT      C14    3 C10  N17  N18
CONECT      C15    4 F19  F20  F21  S22
CONECT      N16    2 C9   C11
CONECT      N17    2 C9   C14
CONECT      N18    3 C12  C14  H18
CONECT      F19    1 C15
CONECT      F20    1 C15
CONECT      F21    1 C15
CONECT      S22    2 C13  C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 N18
END   
HET    8TM             32
HETNAM     8TM N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE
FORMUL      8TM    C15 H10 F3 N3 S1

RESIDUE   8TN     58
CONECT      C1     2 C7   N25
CONECT      C2     3 C3   C4   H1
CONECT      C3     3 C2   C8   H2
CONECT      C7     3 C1   C10  C11
CONECT      C8     3 C3   C14  C5
CONECT      C9     3 C4   C5   C23
CONECT      C10    3 C7   N26  N29
CONECT      C11    3 C7   N27  N30
CONECT      C12    3 C15  C17  H3
CONECT      C13    3 C16  S33  H4
CONECT      C14    3 C8   C15  C18
CONECT      C15    3 C12  C14  C24
CONECT      C16    3 C13  C19  N28
CONECT      C19    4 C16  H6   H7   H8
CONECT      C20    4 C24  H9   H10  H11
CONECT      C21    4 N31  H12  H13  H14
CONECT      C22    4 N31  H15  H16  H17
CONECT      C24    4 C15  C20  N30  H18
CONECT      N25    1 C1
CONECT      N26    2 C10  C6
CONECT      N29    3 C10  H19  H20
CONECT      C4     3 C2   C9   H21
CONECT      C5     3 C8   C9   H22
CONECT      C6     3 N26  N27  H23
CONECT      C17    3 C12  N28  S33
CONECT      C18    3 C14  N28  O32
CONECT      C23    4 C9   N31  H24  H25
CONECT      N27    2 C11  C6
CONECT      N28    3 C16  C17  C18
CONECT      N30    3 C11  C24  H26
CONECT      N31    3 C21  C22  C23
CONECT      O32    1 C18
CONECT      S33    2 C13  C17
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 N29
CONECT      H20    1 N29
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 N30
END   
HET    8TN             58
HETNAM     8TN 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phe
HETNAM   2 8TN nyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrid
HETNAM   3 8TN in-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
FORMUL      8TN    C24 H25 N7 O1 S1

RESIDUE   8TO     95
CONECT      CAA    4 OAZ  HAA HAAA HAAB
CONECT      CAB    4 OBA  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA  H1
CONECT      CAD    4 CBE  HAD HADA  H2
CONECT      CAE    4 CBG  HAE HAEA HAEB
CONECT      CAF    4 CBM  HAF HAFA HAFB
CONECT      CAG    4 CBN  HAG HAGA HAGB
CONECT      CAH    4 NBS  HAH HAHA HAHB
CONECT      CAI    4 NBS  HAI HAIA HAIB
CONECT      NAJ    3 CBC HNAJ HNAA
CONECT      OAK    1 CBC
CONECT      OAL    1 CBF
CONECT      OAM    1 CBK
CONECT      OAN    1 CBL
CONECT      OAO    2 CBQ HOAO
CONECT      CAP    3 CAQ  CAR  HAP
CONECT      CAQ    3 CAP  CBD  HAQ
CONECT      CAR    3 CAP  CBO  HAR
CONECT      CAS    3 CBE  CBN HASA
CONECT      CAT    4 CAU  NAX  HAT HATA
CONECT      CAU    4 CAT  NBS  HAU HAUA
CONECT      CAV    4 CBH  CBM  HAV HAVA
CONECT      CAW    4 CBM  CBP  HAW HAWA
CONECT      NAX    3 CAT  CBI HNAX
CONECT      NAY    3 CBF  CBJ HNAY
CONECT      OAZ    2 CAA  CBO
CONECT      OBA    2 CAB  CBP
CONECT      OBB    2 CBC  CBR
CONECT      CBC    3 NAJ  OAK  OBB
CONECT      CBD    3 CAC  CAQ  CBF
CONECT      CBE    3 CAD  CAS  CBR
CONECT      CBF    3 OAL  NAY  CBD
CONECT      CBG    3 CAE  CBJ  CBK
CONECT      CBH    3 CAV  CBI  CBL
CONECT      CBI    3 NAX  CBH  CBK
CONECT      CBJ    3 NAY  CBG  CBL
CONECT      CBK    3 OAM  CBG  CBI
CONECT      CBL    3 OAN  CBH  CBJ
CONECT      CBM    4 CAF  CAV  CAW  HBM
CONECT      CBN    4 CAG  CAS  CBQ  HBN
CONECT      CBO    4 CAR  OAZ  CBR  HBO
CONECT      CBP    4 CAW  OBA  CBQ  HBP
CONECT      CBQ    4 OAO  CBN  CBP  HBQ
CONECT      CBR    4 OBB  CBE  CBO  HBR
CONECT      NBS    3 CAH  CAI  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT     HOAO    1 OAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      H1     1 CAC
CONECT      H2     1 CAD
END   
HET    8TO             95
HETNAM     8TO (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino
HETNAM   2 8TO )ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-p
HETNAM   3 8TO entamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(
HETNAM   4 8TO 21),4,6,10,18-pentaen-9-yl carbamate
FORMUL      8TO    C33 H50 N4 O8

RESIDUE   8TP     27
CONECT      N1     3 C2   C3   H1
CONECT      C4     4 C3   N2   H2   H3
CONECT      C5     3 C6   C10  N2
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C5   C9   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H11  H12
CONECT      N2     3 C4   C5   H13
CONECT      C9     3 C8   C10  H14
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N2
CONECT      H14    1 C9
END   
HET    8TP             27
HETNAM     8TP N-[2-(phenylamino)ethyl]acetamide
FORMUL      8TP    C10 H14 N2 O1

RESIDUE   8TQ     32
CONECT      N2     3 C22  C21  H1
CONECT      C22    4 N2   C23  H27  H26
CONECT      C23    4 C22  C8   H28  H29
CONECT      C8     4 C23  C21  C7   H30
CONECT      C21    4 N2   C8   C25  H31
CONECT      C25    3 C21  O7   N1
CONECT      O7     1 C25
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C7   C5   H33
CONECT      C5     4 C6   C4   N1   H34
CONECT      C4     4 C5   C3   HZT  H35
CONECT      C3     4 C4   C2   H36  HZU
CONECT      C2     4 C3   N1   C1   H37
CONECT      N1     3 C25  C5   C2
CONECT      C1     3 C2   O2   H3
CONECT      O2     1 C1
CONECT      H1     1 N2
CONECT      H27    1 C22
CONECT      H26    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C8
CONECT      H31    1 C21
CONECT      H32    1 C7
CONECT      H33    1 C6
CONECT      H34    1 C5
CONECT      HZT    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C3
CONECT      HZU    1 C3
CONECT      H37    1 C2
CONECT      H3     1 C1
END   
HET    8TQ             32
HETNAM     8TQ (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatr
HETNAM   2 8TQ icyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde
FORMUL      8TQ    C12 H16 N2 O2

RESIDUE   8TR      3
CONECT      O1     2 CL1  H1
CONECT      CL1    1 O1
CONECT      H1     1 O1
END   
HET    8TR              3
HETNAM     8TR hypochlorous acid
FORMUL      8TR    Cl1 H1 O1

RESIDUE   8TS     31
CONECT      N1     3 C6   C2   C3
CONECT      N3     1 C11
CONECT      C4     4 C3   N2   H1   H2
CONECT      C5     4 C6   N2   H3   H4
CONECT      C6     4 N1   C5   H5   H6
CONECT      C7     3 C8   N2   N4
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C9   C11  C12
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H11  H12
CONECT      N2     3 C4   C5   C7
CONECT      C9     3 C8   C10  H13
CONECT      C11    2 N3   C10
CONECT      C12    3 C10  N4   H14
CONECT      N4     2 C7   C12
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C12
END   
HET    8TS             31
HETNAM     8TS 6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile
FORMUL      8TS    C12 H14 N4 O1

RESIDUE   8TU     54
CONECT      C2     3 O1   O3   C4
CONECT      C12    4 C11  O13  H1   H2
CONECT      C22    4 C21  H3   H4   H5
CONECT      O1     2 C2   H6
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C8   H13  H14
CONECT      C8     4 C7   O9   C10  H15
CONECT      O9     2 C8   H16
CONECT      C10    4 C8   C11  H17  H18
CONECT      C11    4 C12  C10  C14  H19
CONECT      O13    2 C12  H20
CONECT      C14    4 C11  C15  C20  H21
CONECT      C15    4 C14  C16  H22  H23
CONECT      C16    4 C15  C17  O19  O18
CONECT      C17    4 C16  H24  H25  H26
CONECT      O19    2 C16  H27
CONECT      O18    2 C16  H28
CONECT      C20    4 C14  C21  H29  H30
CONECT      C21    4 C22  C20  H31  H32
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 O1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 O9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 O13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 O19
CONECT      H28    1 O18
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
END   
HET    8TU             54
HETNAM     8TU (6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-p
HETNAM   2 8TU ropyl-dodecanoic acid
FORMUL      8TU    C16 H32 O6

RESIDUE   8TV     30
CONECT      N1     3 C6   C2   C3
CONECT      N3     2 C10  C9
CONECT      C4     4 C3   N2   H1   H2
CONECT      C5     4 C6   N2   H3   H4
CONECT      C6     4 N1   C5   H5   H6
CONECT      C7     3 C8   N2   C11
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 N3   C11  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H12  H13
CONECT      N2     3 C4   C5   C7
CONECT      C9     3 N3   C8   H14
CONECT      C11    3 C7   C10  H15
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
END   
HET    8TV             30
HETNAM     8TV 1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
FORMUL      8TV    C11 H15 N3 O1

RESIDUE   8TW     22
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O14
CONECT      C03    4 C02  C04  C07  H1
CONECT      C04    3 C03  S05  H2
CONECT      S05    3 C04  C06  H8
CONECT      C06    4 S05  C07  C11  H3
CONECT      C07    4 C03  C06  C08  H4
CONECT      C08    4 C07  O09  O10  C11
CONECT      O09    2 C08  H5
CONECT      O10    2 C08  H6
CONECT      C11    4 C06  C08  CL2  CL3
CONECT      CL2    1 C11
CONECT      CL3    1 C11
CONECT      O14    2 C02  H7
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 O09
CONECT      H6     1 O10
CONECT      H7     1 O14
CONECT      H8     1 S05
END   
HET    8TW             22
HETNAM     8TW (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl
HETNAM   2 8TW )-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic aci
HETNAM   3 8TW d
FORMUL      8TW    C7 H8 Cl2 O4 S1

RESIDUE   8TX     16
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   S8   N9
CONECT      S8     1 C8
CONECT      N9     3 C4   C8   HN9
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT      HN9    1 N9
END   
HET    8TX             16
HETNAM     8TX 8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
FORMUL      8TX    C5 H4 N4 O2 S1

RESIDUE   8TY     27
CONECT      N1     3 C6   C2   C3
CONECT      C4     4 C3   N2   H1   H2
CONECT      C5     4 C6   N2   H3   H4
CONECT      C6     4 N1   C5   H5   H6
CONECT      C7     4 S1   H7   H8   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 N1   C1   O3
CONECT      C3     4 N1   C4   H13  H14
CONECT      N2     3 C4   C5   S1
CONECT      S1     4 C7   N2   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C3
END   
HET    8TY             27
HETNAM     8TY 1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
FORMUL      8TY    C7 H14 N2 O3 S1

RESIDUE   8TZ     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C13  H6   H7
CONECT      C9     4 C5   C10  O1   H8
CONECT      C10    3 C9   N1   N2
CONECT      O1     2 C9   H9
CONECT      N1     3 C10  C11  H10
CONECT      C11    3 N1   C12  H11
CONECT      C12    3 C11  N2   H12
CONECT      N2     2 C10  C12
CONECT      F1     1 C2
CONECT      C13    4 C8   H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 O1
CONECT      H10    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
END   
HET    8TZ             32
HETNAM     8TZ (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-
HETNAM   2 8TZ yl)methanol
FORMUL      8TZ    C13 H15 F1 N2 O1

RESIDUE   8U0     51
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N4   O3
CONECT      C5     3 C6   C31  N4
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C30  S9
CONECT      C13    3 C14  C29  N12
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C28  O17
CONECT      C18    3 C19  C27  O17
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C18  C26  H14
CONECT      C28    3 C16  C29  H15
CONECT      C29    3 C13  C28  H16
CONECT      C30    3 C8   C31  H17
CONECT      C31    3 C5   C30  H18
CONECT      N4     3 C2   C5   H19
CONECT      N12    3 C13  S9   H20
CONECT      O3     1 C2
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      O17    2 C16  C18
CONECT      S9     4 C8   N12  O10  O11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 N4
CONECT      H20    1 N12
END   
HET    8U0             51
HETNAM     8U0 N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]etha
HETNAM   2 8U0 namide
FORMUL      8U0    C24 H20 N2 O4 S1

RESIDUE   8U1     26
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C9   H4
CONECT      C10    4 O1   H5   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 N1   C1   O2
CONECT      C3     4 N1   C4   H11  H12
CONECT      C9     3 C4   C8   H13
CONECT      O1     2 C7   C10
CONECT      O2     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C9
END   
HET    8U1             26
HETNAM     8U1 N-[(4-methoxyphenyl)methyl]acetamide
FORMUL      8U1    C10 H13 N1 O2

RESIDUE   8U2     79
CONECT      CAN    4 CAM  CAO  H1   H2
CONECT      CAM    4 CAN  CAS  CAH  H3
CONECT      CAS    4 CAM  CAR  H4   H5
CONECT      CAH    3 CAM  CAI  CAG
CONECT      CAI    3 CAH  NAL  CAB
CONECT      NAL    3 CAI  H6   H7
CONECT      CAB    3 CAI  CAA  CAC
CONECT      CAA    3 CAB  CAF  H8
CONECT      CAF    3 CAA  CAE  H9
CONECT      CAE    3 CAF  CL1  CAD
CONECT      CL1    1 CAE
CONECT      CAD    3 CAE  CAC  H10
CONECT      CAC    3 CAB  CAD  NAJ
CONECT      NAJ    2 CAC  CAG
CONECT      CAG    3 CAH  NAJ  CAP
CONECT      CAP    4 CAG  CAO  H11  H12
CONECT      CAO    4 CAN  CAP  CAQ  H13
CONECT      CAQ    4 CAO  CAR  H14  H15
CONECT      CAR    4 CAS  CAQ  CAT  H16
CONECT      CAT    4 CAR  CAU  H17  H18
CONECT      CAU    4 CAT  CAV  H19  H20
CONECT      CAV    4 CAU  CAW  H21  H22
CONECT      CAW    4 CAV  NAZ  H23  H24
CONECT      NAZ    3 CAW  CAX  NBA
CONECT      CAX    3 NAZ  CAY  H25
CONECT      NBA    2 NAZ  NBB
CONECT      NBB    2 NBA  CAY
CONECT      CAY    3 CAX  NBB  CBC
CONECT      CBC    4 CAY  CBD  H26  H27
CONECT      CBD    3 CBC  OBM  NBL
CONECT      OBM    1 CBD
CONECT      NBL    3 CBD  CBE  H28
CONECT      CBE    4 NBL  CBF  H29  H30
CONECT      CBF    3 CBE  CBK  CBG
CONECT      CBK    3 CBF  CBJ  H31
CONECT      CBG    3 CBF  CBH  H32
CONECT      CBH    3 CBG  CBI  H33
CONECT      CBI    3 CBH  OBN  CBJ
CONECT      OBN    2 CBI  H34
CONECT      CBJ    3 CBK  CBI  OBO
CONECT      OBO    2 CBJ  CBP
CONECT      CBP    4 OBO  H35  H36  H37
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 NAL
CONECT      H7     1 NAL
CONECT      H8     1 CAA
CONECT      H9     1 CAF
CONECT      H10    1 CAD
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CAW
CONECT      H24    1 CAW
CONECT      H25    1 CAX
CONECT      H26    1 CBC
CONECT      H27    1 CBC
CONECT      H28    1 NBL
CONECT      H29    1 CBE
CONECT      H30    1 CBE
CONECT      H31    1 CBK
CONECT      H32    1 CBG
CONECT      H33    1 CBH
CONECT      H34    1 OBN
CONECT      H35    1 CBP
CONECT      H36    1 CBP
CONECT      H37    1 CBP
END   
HET    8U2             79
HETNAM     8U2 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-me
HETNAM   2 8U2 thanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-
HETNAM   3 8U2 4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide
FORMUL      8U2    C32 H37 Cl1 N6 O3

RESIDUE   8U3     20
CONECT      C1     4 S2   H1   H2   H3
CONECT      S2     4 C1   N3   O12  O13
CONECT      N3     3 S2   C4   H4
CONECT      C4     3 N3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   F7   C8
CONECT      F7     1 C6
CONECT      C8     3 C6   F9   C10
CONECT      F9     1 C8
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C4   C10  H7
CONECT      O12    1 S2
CONECT      O13    1 S2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C10
CONECT      H7     1 C11
END   
HET    8U3             20
HETNAM     8U3 N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide
FORMUL      8U3    C7 H7 F2 N1 O2 S1

RESIDUE   8U4     22
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   CL1
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H8   H9
CONECT      C9     3 C4   C8   H10
CONECT      CL1    1 C8
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C9
END   
HET    8U4             22
HETNAM     8U4 N-[(3-chlorophenyl)methyl]acetamide
FORMUL      8U4    C9 H10 Cl1 N1 O1

RESIDUE   8U5     88
CONECT      CAK    4 CAL  CAJ  H1   H2
CONECT      CAL    4 CAK  CAM  CBP  H3
CONECT      CAM    4 CAL  CAG  H4   H5
CONECT      CBP    4 CAL  CAQ  H6   H7
CONECT      CAQ    4 CBP  CAR  CAP  H8
CONECT      CAR    4 CAQ  H9   H10  H11
CONECT      CAP    4 CAQ  CAJ  H12  H13
CONECT      CAJ    4 CAK  CAP  CAH  H14
CONECT      CAH    3 CAJ  CAG  CAI
CONECT      CAG    3 CAM  CAH  NAN
CONECT      NAN    2 CAG  CAF
CONECT      CAF    3 NAN  CAA  CAE
CONECT      CAA    3 CAF  CAB  H15
CONECT      CAB    3 CAA  CL   CAC
CONECT      CL     1 CAB
CONECT      CAC    3 CAB  CAD  H16
CONECT      CAD    3 CAC  CAE  H17
CONECT      CAE    3 CAF  CAD  CAI
CONECT      CAI    3 CAH  CAE  NAT
CONECT      NAT    3 CAI  CAS  H18
CONECT      CAS    4 NAT  CAU  H19  H20
CONECT      CAU    4 CAS  CAV  H21  H22
CONECT      CAV    4 CAU  CAW  H23  H24
CONECT      CAW    4 CAV  CBO  H25  H26
CONECT      CBO    4 CAW  CBN  H27  H28
CONECT      CBN    4 CBO  CBM  H29  H30
CONECT      CBM    4 CBN  CBL  H31  H32
CONECT      CBL    4 CBM  CBK  H33  H34
CONECT      CBK    4 CBL  CAX  H35  H36
CONECT      CAX    3 CBK  OAY  NAZ
CONECT      OAY    1 CAX
CONECT      NAZ    3 CAX  CBA  H37
CONECT      CBA    4 NAZ  CBB  H38  H39
CONECT      CBB    3 CBA  CBC  CBG
CONECT      CBC    3 CBB  CBD  H40
CONECT      CBG    3 CBB  CBF  H41
CONECT      CBF    3 CBG  CBE  H42
CONECT      CBE    3 CBF  OBH  CBD
CONECT      OBH    2 CBE  H43
CONECT      CBD    3 CBC  CBE  OBI
CONECT      OBI    2 CBD  CBJ
CONECT      CBJ    4 OBI  H44  H45  H46
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CBP
CONECT      H7     1 CBP
CONECT      H8     1 CAQ
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAJ
CONECT      H15    1 CAA
CONECT      H16    1 CAC
CONECT      H17    1 CAD
CONECT      H18    1 NAT
CONECT      H19    1 CAS
CONECT      H20    1 CAS
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 CAW
CONECT      H26    1 CAW
CONECT      H27    1 CBO
CONECT      H28    1 CBO
CONECT      H29    1 CBN
CONECT      H30    1 CBN
CONECT      H31    1 CBM
CONECT      H32    1 CBM
CONECT      H33    1 CBL
CONECT      H34    1 CBL
CONECT      H35    1 CBK
CONECT      H36    1 CBK
CONECT      H37    1 NAZ
CONECT      H38    1 CBA
CONECT      H39    1 CBA
CONECT      H40    1 CBC
CONECT      H41    1 CBG
CONECT      H42    1 CBF
CONECT      H43    1 OBH
CONECT      H44    1 CBJ
CONECT      H45    1 CBJ
CONECT      H46    1 CBJ
END   
HET    8U5             88
HETNAM     8U5 E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-met
HETNAM   2 8U5 hanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-me
HETNAM   3 8U5 thoxybenzyl)-6-decenamide
FORMUL      8U5    C35 H46 Cl1 N3 O3

RESIDUE   8U6     52
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  N2   C15
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C10  C1
CONECT      C11    3 C12  O1   C16
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  O1
CONECT      C10    3 C6   C9   H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C14  C12  H6
CONECT      N1     1 C17
CONECT      N2     3 C14  S1   H7
CONECT      C3     3 C4   C2   H8
CONECT      N3     3 C21  C24  H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      O1     2 C11  C9
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  C17
CONECT      C17    2 N1   C16
CONECT      S1     4 N2   C18  O2   O3
CONECT      C18    3 S1   C19  C23
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 N3   C20  C22
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C18  C22  H16
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C24    3 N3   C25  O4
CONECT      C25    4 C24  H17  H18  H19
CONECT      O4     1 C24
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N2
CONECT      H8     1 C3
CONECT      H9     1 N3
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    8U6             52
HETNAM     8U6 N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]ph
HETNAM   2 8U6 enyl]ethanamide
FORMUL      8U6    C25 H19 N3 O4 S1

RESIDUE   8U7     39
CONECT      N1     3 C1   C2   H1
CONECT      N3     3 C5   C6   C8
CONECT      C4     4 C5   C3   H3   H4
CONECT      C5     4 N3   C4   H5   H6
CONECT      C6     4 N3   C7   H7   H8
CONECT      C7     4 C6   C3   H9   H10
CONECT      C8     4 N3   C9   H11  H12
CONECT      C10    3 C9   C11  H13
CONECT      C13    3 C12  C14  H14
CONECT      C1     4 N1   H15  H16  H17
CONECT      C2     3 N1   N2   O1
CONECT      N2     3 C2   C3   H18
CONECT      C3     4 C4   C7   N2   H19
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C13  C11  H21
CONECT      C14    3 C13  C9   H22
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 N2
CONECT      H19    1 C3
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
END   
HET    8U7             39
HETNAM     8U7 N-(1-benzylpiperidin-4-yl)-N'-methylurea
FORMUL      8U7    C14 H21 N3 O1

RESIDUE   8U8     41
CONECT      C15    4 C13  H1   H2   H3
CONECT      C13    3 C15  C14  C12
CONECT      C14    3 C13  C16  H4
CONECT      C16    3 C14  O9   O8
CONECT      O9     1 C16
CONECT      O8     2 C16  C11
CONECT      C11    3 O8   C10  C12
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C13  C11  C7
CONECT      C7     3 C12  C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C10  C8   O2
CONECT      O2     2 C9   C5
CONECT      C5     4 O2   O1   C4   H8
CONECT      O1     2 C5   C1
CONECT      C1     4 O1   C6   C2   H9
CONECT      C6     3 C1   O7   O6
CONECT      O7     2 C6   H10
CONECT      O6     1 C6
CONECT      C2     4 C1   O5   C3   H11
CONECT      O5     2 C2   H12
CONECT      C3     4 C2   O4   C4   H13
CONECT      O4     2 C3   H14
CONECT      C4     4 C5   C3   O3   H15
CONECT      O3     2 C4   H16
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C10
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C5
CONECT      H9     1 C1
CONECT      H10    1 O7
CONECT      H11    1 C2
CONECT      H12    1 O5
CONECT      H13    1 C3
CONECT      H14    1 O4
CONECT      H15    1 C4
CONECT      H16    1 O3
END   
HET    8U8             41
HETNAM     8U8 (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanyli
HETNAM   2 8U8 dene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carbo
HETNAM   3 8U8 xylic acid
FORMUL      8U8    C16 H16 O9

RESIDUE   8U9     45
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C15  C19  O5
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   S1
CONECT      C11    3 C10  C12  O5
CONECT      C7     3 C3   O1   O2
CONECT      C8     3 C9   C13  N1
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C8   C12  H5
CONECT      N1     3 C8   S1   H6
CONECT      N2     1 C20
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  CL1
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C14  C18  H10
CONECT      C2     3 C3   C1   H11
CONECT      C20    2 C12  N2
CONECT      C21    4 C18  F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      O1     1 C7
CONECT      O2     2 C7   H12
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C14  C11
CONECT      S1     4 C6   N1   O3   O4
CONECT      CL1    1 C17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 N1
CONECT      H7     1 C1
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 O2
END   
HET    8U9             45
HETNAM     8U9 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-
HETNAM   2 8U9 phenyl]sulfamoyl]benzoic acid
FORMUL      8U9    C21 H12 Cl1 F3 N2 O5 S1

RESIDUE   8UA     21
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   N2   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 N1   C1   O1
CONECT      C3     4 N1   C4   H9   H10
CONECT      N2     2 C4   C8
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
END   
HET    8UA             21
HETNAM     8UA N-[(pyridin-2-yl)methyl]acetamide
FORMUL      8UA    C8 H10 N2 O1

RESIDUE   8UB     28
CONECT      C4     3 C5   N    C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C7   O    N
CONECT      N1     2 C7   C3
CONECT      C7     3 C6   N1   C8
CONECT      C8     3 C7   H2   C9
CONECT      O      1 C6
CONECT      N      3 C4   C6   H5
CONECT      C      3 C5   C1   H6
CONECT      C3     3 C4   N1   C2
CONECT      C2     3 C3   C1   H7
CONECT      C1     3 C    C2   H8
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H5     1 N
CONECT      H6     1 C
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  S1
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  S1   H13
CONECT      S1     2 C10  C13
CONECT      H3     1 C9
CONECT      H9     1 C11
CONECT      H11    1 C12
CONECT      H13    1 C13
END   
HET    8UB             28
HETNAM     8UB 3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
FORMUL      8UB    C14 H10 N2 O1 S1

RESIDUE   8UC     50
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   C5   C14  C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N12  O1
CONECT      N9     1 C8
CONECT      C10    3 C5   C13  N11
CONECT      N12    2 C6   N11
CONECT      C13    4 C10  H2   H3   H4
CONECT      C17    3 C38  C18  C16
CONECT      C19    3 C35  C41  C20
CONECT      C35    3 C19  C18  H5
CONECT      C38    4 C17  C14  H6   H7
CONECT      C41    3 C19  C46  C42
CONECT      F29    1 C18
CONECT      C18    3 C17  C35  F29
CONECT      C14    4 C4   C38  C30  C15
CONECT      C30    4 C14  H8   H9   H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      C46    3 C41  C45  H14
CONECT      C45    3 C46  N44  H15
CONECT      N44    2 C45  C43
CONECT      C43    3 N44  C42  H16
CONECT      C42    3 C41  C43  H17
CONECT      C20    3 C19  C16  H18
CONECT      C16    3 C4   C17  C20
CONECT      C8     2 C3   N9
CONECT      N7     3 C2   H19  H20
CONECT      N11    3 C10  N12  H1
CONECT      O1     2 C2   C6
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C35
CONECT      H6     1 C38
CONECT      H7     1 C38
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C46
CONECT      H15    1 C45
CONECT      H16    1 C43
CONECT      H17    1 C42
CONECT      H18    1 C20
CONECT      H19    1 N7
CONECT      H20    1 N7
CONECT      H1     1 N11
END   
HET    8UC             50
HETNAM     8UC (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridi
HETNAM   2 8UC n-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyraz
HETNAM   3 8UC ole]-5'-carbonitrile
FORMUL      8UC    C23 H20 F1 N5 O1

RESIDUE   8UD     20
CONECT      N1     3 C1   C2   H1
CONECT      N3     3 C7   H2   H3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N2   H6
CONECT      C7     3 N3   C3   N2
CONECT      C1     4 N1   H7   H8   H9
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 C4   C7   C2
CONECT      N2     2 C6   C7
CONECT      O1     1 C2
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
END   
HET    8UD             20
HETNAM     8UD 2-amino-N-methylpyridine-3-carboxamide
FORMUL      8UD    C7 H9 N3 O1

RESIDUE   8UE     75
CONECT      CAA    4 CAB  CAJ  H1   H2
CONECT      CAB    4 CAA  CAC  CAD  H3
CONECT      CAC    4 CAB  CAH  H4   H5
CONECT      CAD    4 CAB  CAE  H6   H7
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    4 CAE  H8   H9   H10
CONECT      CAG    3 CAE  CAH  H11
CONECT      CAH    4 CAC  CAG  CAI  H12
CONECT      CAI    3 CAH  CAJ  CAS
CONECT      CAJ    3 CAA  CAI  NAK
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  CAM  CAR
CONECT      CAM    3 CAL  CAN  H13
CONECT      CAN    3 CAM  CL1  CAP
CONECT      CL1    1 CAN
CONECT      CAP    3 CAN  CAQ  H14
CONECT      CAQ    3 CAP  CAR  H15
CONECT      CAR    3 CAL  CAQ  CAS
CONECT      CAS    3 CAI  CAR  NAT
CONECT      NAT    3 CAS  CAU  H16
CONECT      CAU    4 NAT  CBM  H17  H18
CONECT      CBM    3 CAU  CBN  CBL
CONECT      CBN    3 CBM  CBO  H19
CONECT      CBO    3 CBN  CBJ  H20
CONECT      CBL    3 CBM  CBK  H21
CONECT      CBK    3 CBL  CBJ  H22
CONECT      CBJ    3 CBO  CBK  CAV
CONECT      CAV    4 CBJ  CAW  H23  H24
CONECT      CAW    3 CAV  OAX  NAY
CONECT      OAX    1 CAW
CONECT      NAY    3 CAW  CAZ  H25
CONECT      CAZ    4 NAY  CBA  H26  H27
CONECT      CBA    3 CAZ  CBB  CBC
CONECT      CBB    3 CBA  CBG  H28
CONECT      CBC    3 CBA  CBD  H29
CONECT      CBD    3 CBC  CBE  H30
CONECT      CBE    3 CBD  OBF  CBG
CONECT      OBF    2 CBE  H31
CONECT      CBG    3 CBB  CBE  OBH
CONECT      OBH    2 CBG  CBI
CONECT      CBI    4 OBH  H32  H33  H34
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAM
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 NAT
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CBN
CONECT      H20    1 CBO
CONECT      H21    1 CBL
CONECT      H22    1 CBK
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 NAY
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CBB
CONECT      H29    1 CBC
CONECT      H30    1 CBD
CONECT      H31    1 OBF
CONECT      H32    1 CBI
CONECT      H33    1 CBI
CONECT      H34    1 CBI
END   
HET    8UE             75
HETNAM     8UE  4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-metha
HETNAM   2 8UE nocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy
HETNAM   3 8UE -3-methoxybenzyl)benzamide
FORMUL      8UE    C34 H34 Cl1 N3 O3

RESIDUE   8UF     62
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   C5   C16  C14
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N12  O1
CONECT      N7     3 C2   H1   H2
CONECT      C8     2 C3   N9
CONECT      C10    3 C5   C13  N11
CONECT      C13    4 C10  H3   H4   H5
CONECT      C15    4 C14  H6   H7   H8
CONECT      C16    3 C4   C17  C20
CONECT      C17    3 C16  C18  C44
CONECT      C18    3 C17  C41  F29
CONECT      C20    3 C16  C19  H9
CONECT      O54    2 C52  H10
CONECT      C52    3 O54  O53  C51
CONECT      O53    1 C52
CONECT      C51    4 C52  C38  H11  H12
CONECT      C38    4 C51  C37  C39  H13
CONECT      C37    4 C38  C36  H14  H15
CONECT      C36    4 C37  N35  H16  H17
CONECT      C39    4 C38  C40  H18  H19
CONECT      C40    4 C39  N35  H20  H21
CONECT      N35    3 C36  C40  C19
CONECT      C19    3 C20  N35  C41
CONECT      C41    3 C18  C19  H22
CONECT      F29    1 C18
CONECT      C44    4 C17  C14  H23  H24
CONECT      C14    4 C4   C15  C44  C30
CONECT      C30    4 C14  H25  H26  H27
CONECT      N9     1 C8
CONECT      N11    3 C10  N12  H28
CONECT      N12    2 C6   N11
CONECT      O1     2 C2   C6
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 O54
CONECT      H11    1 C51
CONECT      H12    1 C51
CONECT      H13    1 C38
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C41
CONECT      H23    1 C44
CONECT      H24    1 C44
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 N11
END   
HET    8UF             62
HETNAM     8UF 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-tri
HETNAM   2 8UF methyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyraz
HETNAM   3 8UF ole]-5-yl]piperidin-4-yl]ethanoic acid
FORMUL      8UF    C25 H28 F1 N5 O3

RESIDUE   8UG     28
CONECT      N1     3 C10  N2   H1
CONECT      C4     4 C5   C3   C9   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 N1   C8   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C1   O1   H11  H12
CONECT      O1     2 C2   C3
CONECT      C3     3 C4   O1   O2
CONECT      C9     4 C4   C8   H13  H14
CONECT      N2     2 N1   C7
CONECT      O2     1 C3
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C9
CONECT      H14    1 C9
END   
HET    8UG             28
HETNAM     8UG ethyl (5S)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
FORMUL      8UG    C10 H14 N2 O2

RESIDUE   8UH     74
CONECT      CAK    4 CAL  CAJ  H1   H2
CONECT      CAL    4 CAK  CAM  CBL  H3
CONECT      CAM    4 CAL  CAG  H4   H5
CONECT      CBL    3 CAL  CAQ  H6
CONECT      CAQ    3 CBL  CAR  CAP
CONECT      CAR    4 CAQ  H7   H8   H9
CONECT      CAP    4 CAQ  CAJ  H10  H11
CONECT      CAJ    4 CAK  CAP  CAH  H12
CONECT      CAH    3 CAJ  CAG  CAI
CONECT      CAG    3 CAM  CAH  NAN
CONECT      NAN    2 CAG  CAF
CONECT      CAF    3 NAN  CAA  CAE
CONECT      CAA    3 CAF  CAB  H13
CONECT      CAB    3 CAA  CL1  CAC
CONECT      CL1    1 CAB
CONECT      CAC    3 CAB  CAD  H14
CONECT      CAD    3 CAC  CAE  H15
CONECT      CAE    3 CAF  CAD  CAI
CONECT      CAI    3 CAH  CAE  NAT
CONECT      NAT    3 CAI  CAS  H16
CONECT      CAS    4 NAT  CAU  H17  H18
CONECT      CAU    4 CAS  CAV  H19  H20
CONECT      CAV    4 CAU  CBK  H21  H22
CONECT      CBK    4 CAV  CBJ  H23  H24
CONECT      CBJ    4 CBK  CAW  H25  H26
CONECT      CAW    3 CBJ  OAX  NAY
CONECT      OAX    1 CAW
CONECT      NAY    3 CAW  CAZ  H27
CONECT      CAZ    4 NAY  CBA  H28  H29
CONECT      CBA    3 CAZ  CBB  CBF
CONECT      CBB    3 CBA  CBC  H30
CONECT      CBF    3 CBA  CBE  H31
CONECT      CBE    3 CBF  CBD  H32
CONECT      CBD    3 CBE  OBG  CBC
CONECT      OBG    2 CBD  H33
CONECT      CBC    3 CBB  CBD  OBH
CONECT      OBH    2 CBC  CBI
CONECT      CBI    4 OBH  H34  H35  H36
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CBL
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAJ
CONECT      H13    1 CAA
CONECT      H14    1 CAC
CONECT      H15    1 CAD
CONECT      H16    1 NAT
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CBK
CONECT      H24    1 CBK
CONECT      H25    1 CBJ
CONECT      H26    1 CBJ
CONECT      H27    1 NAY
CONECT      H28    1 CAZ
CONECT      H29    1 CAZ
CONECT      H30    1 CBB
CONECT      H31    1 CBF
CONECT      H32    1 CBE
CONECT      H33    1 OBG
CONECT      H34    1 CBI
CONECT      H35    1 CBI
CONECT      H36    1 CBI
END   
HET    8UH             74
HETNAM     8UH 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methano
HETNAM   2 8UH cycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methox
HETNAM   3 8UH ybenzyl)hexanamide
FORMUL      8UH    C31 H36 Cl1 N3 O3

RESIDUE   8UI     67
CONECT      C1     3 C2   C30  H1
CONECT      C10    4 C9   H2   H3   H4
CONECT      C11    4 C9   H5   H6   H7
CONECT      C12    3 C30  N13  O33
CONECT      C13    4 C9   H8   H9   H10
CONECT      C14    4 C15  C34  N13  H11
CONECT      C15    3 C14  N16  O38
CONECT      C16    4 O2   H12  H13  H14
CONECT      C17    4 C19  C8   N16  H15
CONECT      C19    4 C17  C20  H16  H17
CONECT      C2     3 C1   C3   C7
CONECT      C20    4 C19  C21  C24  H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C21  N23  H21  H22
CONECT      C24    3 C20  N23  O26
CONECT      C3     3 C2   C4   N1
CONECT      C30    3 C1   C12  N1
CONECT      C34    4 C14  C9   H23  H24
CONECT      C4     3 C3   C5   H25
CONECT      C5     3 C4   C6   H26
CONECT      C6     3 C5   C7   H27
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 C17  O9   H28  H29
CONECT      C9     4 C10  C11  C13  C34
CONECT      N1     3 C3   C30  H30
CONECT      N13    3 C12  C14  H31
CONECT      N16    3 C15  C17  H32
CONECT      N23    3 C22  C24  H33
CONECT      O2     2 C16  C7
CONECT      O26    1 C24
CONECT      O33    1 C12
CONECT      O38    1 C15
CONECT      O9     2 C8   H34
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 N1
CONECT      H31    1 N13
CONECT      H32    1 N16
CONECT      H33    1 N23
CONECT      H34    1 O9
END   
HET    8UI             67
HETNAM     8UI N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl
HETNAM   2 8UI ]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-me
HETNAM   3 8UI thoxy-1H-indole-2-carboxamide
FORMUL      8UI    C24 H34 N4 O5

RESIDUE   8UJ     37
CONECT      N1     3 S1   C2   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     3 C4   N2   O1
CONECT      C6     4 C3   N2   H4   H5
CONECT      C7     4 C8   N2   C11  H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C1     4 S1   H11  H12  H13
CONECT      S1     4 N1   C1   O2   O3
CONECT      C2     4 N1   C3   H14  H15
CONECT      C3     4 C4   C6   C2   H16
CONECT      N2     3 C5   C6   C7
CONECT      C9     4 C8   C10  H17  H18
CONECT      C11    4 C7   C10  H19  H20
CONECT      O1     1 C5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 C11
END   
HET    8UJ             37
HETNAM     8UJ N-{[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}meth
HETNAM   2 8UJ anesulfonamide
FORMUL      8UJ    C11 H20 N2 O3 S1

RESIDUE   8UK     77
CONECT      CAU    4 CBL  CBF  H1   H2
CONECT      CBL    4 CAU  CAV  CAF  H3
CONECT      CAV    4 CBL  CBM  H4   H5
CONECT      CAF    3 CBL  CBA  H6
CONECT      CBA    3 CAF  CAB  CAT
CONECT      CAB    4 CBA  H7   H8   H9
CONECT      CAT    4 CBA  CBM  H10  H11
CONECT      CBM    4 CAV  CAT  CBI  H12
CONECT      CBI    3 CBM  CBF  CBH
CONECT      CBF    3 CAU  CBI  NAW
CONECT      NAW    2 CBF  CBJ
CONECT      CBJ    3 NAW  CAL  CBK
CONECT      CAL    3 CBJ  CBC  H13
CONECT      CBC    3 CAL  CL1  CAH
CONECT      CL1    1 CBC
CONECT      CAH    3 CBC  CAJ  H14
CONECT      CAJ    3 CAH  CBK  H15
CONECT      CBK    3 CBJ  CAJ  CBH
CONECT      CBH    3 CBI  CBK  NAY
CONECT      NAY    3 CBH  CAQ  H16
CONECT      CAQ    4 NAY  CAO  H17  H18
CONECT      CAO    4 CAQ  CAM  H19  H20
CONECT      CAM    4 CAO  CAN  H21  H22
CONECT      CAN    4 CAM  CAP  H23  H24
CONECT      CAP    4 CAN  CAR  H25  H26
CONECT      CAR    4 CAP  CBB  H27  H28
CONECT      CBB    3 CAR  OAC  NAX
CONECT      OAC    1 CBB
CONECT      NAX    3 CBB  CAS  H29
CONECT      CAS    4 NAX  CBE  H30  H31
CONECT      CBE    3 CAS  CAK  CAI
CONECT      CAK    3 CBE  CBG  H32
CONECT      CAI    3 CBE  CAG  H33
CONECT      CAG    3 CAI  CBD  H34
CONECT      CBD    3 CAG  OAD  CBG
CONECT      OAD    2 CBD  H35
CONECT      CBG    3 CAK  CBD  OAZ
CONECT      OAZ    2 CBG  CAA
CONECT      CAA    4 OAZ  H36  H37  H38
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CBL
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H6     1 CAF
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CBM
CONECT      H13    1 CAL
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 NAY
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H27    1 CAR
CONECT      H28    1 CAR
CONECT      H29    1 NAX
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAK
CONECT      H33    1 CAI
CONECT      H34    1 CAG
CONECT      H35    1 OAD
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAA
END   
HET    8UK             77
HETNAM     8UK  7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methan
HETNAM   2 8UK ocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-metho
HETNAM   3 8UK xybenzyl)heptanamide
FORMUL      8UK    C32 H38 Cl1 N3 O3

RESIDUE   8UL     58
CONECT      C2     3 C3   N7   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   C5   C14  C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N12  O1
CONECT      C10    3 C5   C13  N11
CONECT      C14    4 C4   C15  C22  H1
CONECT      C15    4 C14  H2   H3   H4
CONECT      C17    3 C18  C16  H5
CONECT      C18    3 C17  C30  F21
CONECT      C19    3 N23  C30  C20
CONECT      N23    3 C19  C24  C28
CONECT      C24    4 N23  C25  H6   H7
CONECT      C25    4 C24  C26  H8   H9
CONECT      O32    2 C29  H10
CONECT      C29    3 O32  O31  C26
CONECT      O31    1 C29
CONECT      C26    4 C25  C29  C27  H11
CONECT      C27    4 C26  C28  H12  H13
CONECT      C28    4 N23  C27  H14  H15
CONECT      C30    3 C18  C19  H16
CONECT      F21    1 C18
CONECT      C20    3 C19  C16  H17
CONECT      C16    3 C4   C17  C20
CONECT      C22    4 C14  H18  H19  H20
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      N7     3 C2   H21  H22
CONECT      C13    4 C10  H23  H24  H25
CONECT      N11    3 C10  N12  H26
CONECT      N12    2 C6   N11
CONECT      O1     2 C2   C6
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 O32
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C30
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 N7
CONECT      H22    1 N7
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 N11
END   
HET    8UL             58
HETNAM     8UL 1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2
HETNAM   2 8UL ~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]pipe
HETNAM   3 8UL ridine-4-carboxylic acid
FORMUL      8UL    C23 H26 F1 N5 O3

RESIDUE   8UM     51
CONECT      C7     3 C3   C8   N24
CONECT      C6     3 C5   C4   C11
CONECT      C1     3 C2   C9   H1
CONECT      C5     3 C6   C3   C14
CONECT      C4     3 C6   C8   H2
CONECT      C3     3 C7   C5   H3
CONECT      C2     3 C1   C10  H4
CONECT      C8     3 C7   C4   F29
CONECT      C9     3 C1   C15  S30
CONECT      C10    3 C2   S30  S31
CONECT      C11    3 C6   C12  H5
CONECT      C12    3 C11  N22  H6
CONECT      C13    3 C15  N23  H7
CONECT      C14    3 C5   N22  O25
CONECT      C15    3 C9   C13  C17
CONECT      C16    3 C18  N23  O26
CONECT      C17    4 C15  C18  H8   H9
CONECT      C18    4 C16  C17  C19  C21
CONECT      C19    4 C18  H10  H11  H12
CONECT      C20    4 C21  H13  H14  H15
CONECT      C21    4 C18  C20  H16  H17
CONECT      N22    3 C12  C14  H18
CONECT      N23    3 C13  C16  H19
CONECT      N24    3 C7   S31  H20
CONECT      O25    1 C14
CONECT      O26    1 C16
CONECT      O27    1 S31
CONECT      O28    1 S31
CONECT      F29    1 C8
CONECT      S30    2 C9   C10
CONECT      S31    4 C10  N24  O27  O28
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 N22
CONECT      H19    1 N23
CONECT      H20    1 N24
END   
HET    8UM             51
HETNAM     8UM 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridi
HETNAM   2 8UM n-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)t
HETNAM   3 8UM hiophene-2-sulfonamide
FORMUL      8UM    C21 H20 F1 N3 O4 S2

RESIDUE   8UN     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C11
CONECT      C12    3 C13  C17  N3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  C30
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C12  C16  H7
CONECT      C25    4 C26  C24  H8   H9
CONECT      C26    4 C25  C27  C9   H10
CONECT      C27    4 C26  C28  H11  H12
CONECT      C29    4 C24  C28  H13  H14
CONECT      C30    2 C15  N4
CONECT      N1     2 C4   C7
CONECT      C7     3 N1   N2   C8
CONECT      N2     3 C3   C7   C9
CONECT      C8     3 C7   C18  C22
CONECT      C9     4 C26  N2   C10  H15
CONECT      C10    4 C9   H16  H17  H18
CONECT      C11    3 C6   N3   O1
CONECT      N3     3 C12  C11  H19
CONECT      O1     1 C11
CONECT      C18    3 C8   C19  H20
CONECT      C19    3 C18  C20  O3
CONECT      C20    3 C19  C21  O2
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C8   C21  BR1
CONECT      O2     2 C20  C23
CONECT      C23    4 O2   O3   H22  H23
CONECT      O3     2 C19  C23
CONECT      BR1    1 C22
CONECT      C24    4 C25  C29  H24  H25
CONECT      C28    4 C27  C29  H26  H27
CONECT      N4     1 C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N3
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C28
CONECT      H27    1 C28
END   
HET    8UN             65
HETNAM     8UN 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl
HETNAM   2 8UN )-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxam
HETNAM   3 8UN ide
FORMUL      8UN    C30 H27 Br1 N4 O3

RESIDUE   8UO     61
CONECT      C4     4 C14  C5   C16  C3
CONECT      C14    4 C4   C15  C22  H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   O1   N12
CONECT      C8     2 C3   N9
CONECT      C13    4 C10  H2   H3   H4
CONECT      C15    4 C14  H5   H6   H7
CONECT      C16    3 C4   C20  C17
CONECT      C20    3 C16  C19  H8
CONECT      C19    3 C20  N23  C30
CONECT      C18    3 C30  F21  C17
CONECT      N11    3 C10  N12  H9
CONECT      C2     3 N7   C3   O1
CONECT      N7     3 C2   H10  H11
CONECT      C3     3 C4   C8   C2
CONECT      O1     2 C6   C2
CONECT      C10    3 C5   C13  N11
CONECT      O33    1 C31
CONECT      C31    3 O33  O32  C29
CONECT      O32    2 C31  H12
CONECT      C29    4 C31  C26  H13  H14
CONECT      C26    4 C29  C25  C27  H15
CONECT      C25    4 C26  C24  H16  H17
CONECT      C24    4 C25  N23  H18  H19
CONECT      C27    4 C26  C28  H20  H21
CONECT      C28    4 C27  N23  H22  H23
CONECT      N23    3 C19  C24  C28
CONECT      C30    3 C19  C18  H24
CONECT      F21    1 C18
CONECT      C17    3 C16  C18  H25
CONECT      C22    4 C14  H26  H27  H28
CONECT      N9     1 C8
CONECT      N12    2 C6   N11
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 N11
CONECT      H10    1 N7
CONECT      H11    1 N7
CONECT      H12    1 O32
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C30
CONECT      H25    1 C17
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
END   
HET    8UO             61
HETNAM     8UO 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-y
HETNAM   2 8UO l-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]p
HETNAM   3 8UO iperidin-4-yl]ethanoic acid
FORMUL      8UO    C24 H28 F1 N5 O3

RESIDUE   8UP     37
CONECT      BR     1 C14
CONECT      C14    4 BR   C13  H14  H13
CONECT      C13    4 C14  C12  H12  H11
CONECT      C12    4 C13  O2   H9   H10
CONECT      O2     2 C12  C11
CONECT      C11    3 O2   C2   C10
CONECT      C2     3 C11  O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H2   H3   H1
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C15  C7
CONECT      C15    3 C8   N2   N1
CONECT      N2     3 C15  H17  H15
CONECT      N1     2 C15  H16
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H8     1 C9
CONECT      H17    1 N2
CONECT      H15    1 N2
CONECT      H16    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    8UP             37
HETNAM     8UP 8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidami
HETNAM   2 8UP de
FORMUL      8UP    C15 H17 Br1 N2 O2

RESIDUE   8UQ     82
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  CL1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAF    3 CAA  CAE  NAN
CONECT      CAG    3 CAH  CAM  NAN
CONECT      CAH    3 CAG  CAI  CAJ
CONECT      CAI    3 CAE  CAH  NAT
CONECT      CAJ    4 CAH  CAK  CAP  H4
CONECT      CAK    4 CAJ  CAL  H5   H6
CONECT      CAL    4 CAK  CAM  CBN  H7
CONECT      CAM    4 CAG  CAL  H8   H9
CONECT      CAP    4 CAJ  CAQ  H10  H11
CONECT      CAQ    4 CAP  CAR  CBN  H12
CONECT      CAR    4 CAQ  H13  H14  H15
CONECT      CAS    4 CAU  NAT  H16  H17
CONECT      CAU    4 CAS  CAV  H18  H19
CONECT      CAV    4 CAU  CBM  H20  H21
CONECT      CAW    3 CBJ  NAY  OAX
CONECT      CAZ    4 CBA  NAY  H22  H23
CONECT      CBA    3 CAZ  CBB  CBF
CONECT      CBB    3 CBA  CBC  H24
CONECT      CBC    3 CBB  CBD  OBH
CONECT      CBD    3 CBC  CBE  OBG
CONECT      CBE    3 CBD  CBF  H25
CONECT      CBF    3 CBA  CBE  H26
CONECT      CBI    4 OBH  H27  H28  H29
CONECT      CBJ    4 CAW  CBK  H30  H31
CONECT      CBK    4 CBJ  CBL  H32  H33
CONECT      CBL    4 CBK  CBM  H34  H35
CONECT      CBM    4 CAV  CBL  H36  H37
CONECT      CBN    4 CAL  CAQ  H38  H39
CONECT      NAN    2 CAF  CAG
CONECT      NAT    3 CAI  CAS  H40
CONECT      NAY    3 CAW  CAZ  H41
CONECT      OAX    1 CAW
CONECT      OBG    2 CBD  H42
CONECT      OBH    2 CBC  CBI
CONECT      CL1    1 CAB
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAU
CONECT      H19    1 CAU
CONECT      H20    1 CAV
CONECT      H21    1 CAV
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CBB
CONECT      H25    1 CBE
CONECT      H26    1 CBF
CONECT      H27    1 CBI
CONECT      H28    1 CBI
CONECT      H29    1 CBI
CONECT      H30    1 CBJ
CONECT      H31    1 CBJ
CONECT      H32    1 CBK
CONECT      H33    1 CBK
CONECT      H34    1 CBL
CONECT      H35    1 CBL
CONECT      H36    1 CBM
CONECT      H37    1 CBM
CONECT      H38    1 CBN
CONECT      H39    1 CBN
CONECT      H40    1 NAT
CONECT      H41    1 NAY
CONECT      H42    1 OBG
END   
HET    8UQ             82
HETNAM     8UQ 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methano
HETNAM   2 8UQ cycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methox
HETNAM   3 8UQ ybenzyl)octanamide
FORMUL      8UQ    C33 H42 Cl1 N3 O3

RESIDUE   8UR     64
CONECT      C4     4 C7   C3   C5   H1
CONECT      C7     4 C4   C8   H2   H3
CONECT      C6     4 C5   N1   H4   H5
CONECT      C8     3 C7   O10  O9
CONECT      C2     4 C3   N1   H6   H7
CONECT      C3     4 C4   C2   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      N1     3 C6   C2   C29
CONECT      F35    1 C31
CONECT      C31    4 F35  F33  F34  C28
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      C28    3 C31  C27  C36
CONECT      C27    3 C28  C26  H12
CONECT      C36    3 C28  C29  H13
CONECT      C29    3 N1   C36  C30
CONECT      O10    1 C8
CONECT      O9     2 C8   H14
CONECT      C30    3 C29  C26  H15
CONECT      C26    3 C27  C30  C14
CONECT      C14    4 C26  C24  C13  C15
CONECT      C24    4 C14  C32  C25  H16
CONECT      C32    4 C24  H17  H18  H19
CONECT      C25    4 C24  H20  H21  H22
CONECT      C13    3 C14  C18  C12
CONECT      C18    2 C13  N19
CONECT      N19    1 C18
CONECT      C12    3 C13  N17  O11
CONECT      N17    3 C12  H23  H24
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C23  N21
CONECT      C23    4 C20  H25  H26  H27
CONECT      N21    3 C20  N22  H28
CONECT      N22    2 N21  C16
CONECT      C16    3 C15  N22  O11
CONECT      O11    2 C12  C16
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C27
CONECT      H13    1 C36
CONECT      H14    1 O9
CONECT      H15    1 C30
CONECT      H16    1 C24
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N17
CONECT      H24    1 N17
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 N21
END   
HET    8UR             64
HETNAM     8UR 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-y
HETNAM   2 8UR l-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)p
HETNAM   3 8UR henyl]piperidin-4-yl]ethanoic acid
FORMUL      8UR    C25 H28 F3 N5 O3

RESIDUE   8US     43
CONECT      C7     3 C3   C8   N20
CONECT      C6     3 C5   C4   C11
CONECT      C1     3 C2   C9   H1
CONECT      C5     3 C6   C3   C13
CONECT      C4     3 C6   C8   H2
CONECT      C3     3 C7   C5   H3
CONECT      C2     3 C1   C10  H4
CONECT      C8     3 C7   C4   F25
CONECT      C9     3 C1   N19  S26
CONECT      C10    3 C2   S26  S27
CONECT      C11    3 C6   C12  H5
CONECT      C12    3 C11  N18  H6
CONECT      C13    3 C5   N18  O21
CONECT      C14    4 C15  C17  H7   H8
CONECT      C15    4 C14  N19  H9   H10
CONECT      C16    4 C17  N19  H11  H12
CONECT      C17    4 C14  C16  O24  H13
CONECT      N18    3 C12  C13  H14
CONECT      N19    3 C9   C15  C16
CONECT      N20    3 C7   S27  H15
CONECT      O21    1 C13
CONECT      O22    1 S27
CONECT      O23    1 S27
CONECT      O24    2 C17  H16
CONECT      F25    1 C8
CONECT      S26    2 C9   C10
CONECT      S27    4 C10  N20  O22  O23
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 N18
CONECT      H15    1 N20
CONECT      H16    1 O24
END   
HET    8US             43
HETNAM     8US N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-
HETNAM   2 8US 3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
FORMUL      8US    C17 H16 F1 N3 O4 S2

RESIDUE   8UU     67
CONECT      F37    1 C21
CONECT      C21    4 F37  F35  F36  C18
CONECT      F35    1 C21
CONECT      F36    1 C21
CONECT      C18    3 C21  C17  C34
CONECT      C17    3 C18  C16  H1
CONECT      C34    3 C18  C19  H2
CONECT      C19    3 C34  N23  C20
CONECT      N23    3 C19  C28  C24
CONECT      C28    4 N23  C27  H3   H4
CONECT      C27    4 C28  C26  H5   H6
CONECT      C26    4 C27  C29  C25  H7
CONECT      C29    4 C26  C30  H8   H9
CONECT      C30    4 C29  C31  H10  H11
CONECT      C31    3 C30  O33  O32
CONECT      O33    1 C31
CONECT      O32    2 C31  H12
CONECT      C25    4 C26  C24  H13  H14
CONECT      C24    4 N23  C25  H15  H16
CONECT      C20    3 C19  C16  H17
CONECT      C16    3 C17  C20  C4
CONECT      C4     4 C16  C14  C3   C5
CONECT      C14    4 C4   C22  C15  H18
CONECT      C22    4 C14  H19  H20  H21
CONECT      C15    4 C14  H22  H23  H24
CONECT      C3     3 C4   C8   C2
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      C2     3 C3   N7   O1
CONECT      N7     3 C2   H25  H26
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C13  N11
CONECT      C13    4 C10  H27  H28  H29
CONECT      N11    3 C10  N12  H30
CONECT      N12    2 N11  C6
CONECT      C6     3 C5   N12  O1
CONECT      O1     2 C2   C6
CONECT      H1     1 C17
CONECT      H2     1 C34
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C26
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 O32
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C20
CONECT      H18    1 C14
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 N7
CONECT      H26    1 N7
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C13
CONECT      H30    1 N11
END   
HET    8UU             67
HETNAM     8UU 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-y
HETNAM   2 8UU l-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)p
HETNAM   3 8UU henyl]piperidin-4-yl]propanoic acid
FORMUL      8UU    C26 H30 F3 N5 O3

RESIDUE   8UV     40
CONECT      C1     4 O2   H1   H2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   C7   H5
CONECT      C9     4 C7   C10  H6   H7
CONECT      N12    3 C13  C10  H8
CONECT      C13    3 N12  N14  S17
CONECT      C19    3 C20  C18  H9
CONECT      C20    3 C19  N21  H10
CONECT      C22    3 N21  C23  N24
CONECT      O2     2 C1   C3
CONECT      C3     3 C4   O2   C8
CONECT      C5     3 C4   C6   H11
CONECT      C7     3 C6   C9   C8
CONECT      C8     3 C3   C7   H12
CONECT      C10    3 C9   N12  O11
CONECT      O11    1 C10
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  S17  H13
CONECT      S17    2 C13  C16
CONECT      C18    3 C19  C15  C23
CONECT      N21    2 C20  C22
CONECT      C23    3 C22  C18  H14
CONECT      N24    3 C22  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 N12
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C5
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C23
CONECT      H15    1 N24
CONECT      H16    1 N24
END   
HET    8UV             40
HETNAM     8UV N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-metho
HETNAM   2 8UV xyphenyl)acetamide
FORMUL      8UV    C17 H16 N4 O2 S1

RESIDUE   8UW     63
CONECT      C02    4 C03  C12  O01  H1
CONECT      C03    4 C02  N04  H2   H3
CONECT      C05    4 C06  N04  H4   H5
CONECT      C06    4 C05  C07  C11  H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C09  C11  H13  H14
CONECT      C11    4 C06  C10  H15  H16
CONECT      C12    4 C02  N13  H17  H18
CONECT      C14    3 C16  N13  O15
CONECT      C16    4 C14  C17  H19  H20
CONECT      C17    4 C16  C18  C24  H21
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C18  C22  H26
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C24  C28  H31
CONECT      N04    3 C03  C05  H32
CONECT      N13    3 C12  C14  H34
CONECT      O01    2 C02  H35
CONECT      O15    1 C14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 N04
CONECT      H34    1 N13
CONECT      H35    1 O01
END   
HET    8UW             63
HETSYN     8UW N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,
HETSYN   2 8UW 3-diphenylpropanamide
HETNAM     8UW N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,
HETNAM   2 8UW 3-diphenyl-propanamide
FORMUL      8UW    C25 H34 N2 O2

RESIDUE   8UX     43
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   H3   H4   H5
CONECT      N      3 CA   CAV  H6
CONECT      CAV    4 N    CAR  CAK  H8
CONECT      CAR    3 CAV  OAF  OAC
CONECT      OAF    2 CAR  H9
CONECT      OAC    1 CAR
CONECT      CAK    4 CAV  CAJ  H10  H11
CONECT      CAJ    4 CAK  NAN  H12  H13
CONECT      NAN    3 CAJ  CAW  H14
CONECT      CAW    4 NAN  CAS  CAL  H16
CONECT      CAS    3 CAW  OAG  OAD
CONECT      OAG    2 CAS  H17
CONECT      OAD    1 CAS
CONECT      CAL    4 CAW  CAT  H18  H19
CONECT      CAT    3 CAL  CAI  NAP
CONECT      CAI    3 CAT  NAM  H20
CONECT      NAM    3 CAI  CAH  H21
CONECT      CAH    3 NAM  NAP  H22
CONECT      NAP    2 CAT  CAH
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 N
CONECT      H8     1 CAV
CONECT      H9     1 OAF
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAN
CONECT      H16    1 CAW
CONECT      H17    1 OAG
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAI
CONECT      H21    1 NAM
CONECT      H22    1 CAH
END   
HET    8UX             43
HETSYN     8UX staphylopine
HETNAM     8UX (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-
HETNAM   2 8UX 1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidan
HETNAM   3 8UX yl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
FORMUL      8UX    C13 H20 N4 O6

RESIDUE   8UY     25
CONECT      N1     1 C2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   H4
CONECT      C10    3 C9   C11  H5
CONECT      C13    3 C12  N14  N17
CONECT      C15    3 N14  N16  H6
CONECT      C2     2 N1   C3
CONECT      C3     3 C4   C8   C2
CONECT      C9     3 C6   C10  N17
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      N14    2 C13  C15
CONECT      N16    2 C15  N17
CONECT      N17    3 C13  C9   N16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C11
CONECT      H8     1 C12
END   
HET    8UY             25
HETNAM     8UY 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
FORMUL      8UY    C13 H8 N4

RESIDUE   8UZ     70
CONECT      O3     2 C8   C9
CONECT      C4     4 C5   N1   C3   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      O4     2 C9   C10
CONECT      C6     4 C5   C7   N2   H4
CONECT      N1     3 C4   H5   H6
CONECT      C7     4 C6   C8   O2   H8
CONECT      C8     4 O3   C7   C3   H9
CONECT      N2     3 C6   H10  H11
CONECT      C9     4 O3   O4   C14  H13
CONECT      O5     2 C11  H14
CONECT      C10    4 O4   C11  C12  H15
CONECT      O6     2 C12  H16
CONECT      C11    4 O5   C10  H17  H18
CONECT      C12    4 C10  O6   C13  H19
CONECT      N3     3 C13  H20  H21
CONECT      C13    4 C12  N3   C14  H23
CONECT      O7     2 C14  H24
CONECT      C14    4 C9   C13  O7   H25
CONECT      O8     2 C16  H26
CONECT      C15    4 N4   C16  C2   H27
CONECT      N4     3 C15  H28  H29
CONECT      O9     2 C17  H31
CONECT      C17    4 O9   C1   C16  H32
CONECT      C1     4 C17  C    O    H33
CONECT      C      4 C1   N    H34  H35
CONECT      N      3 C    H36  H37
CONECT      C16    4 O8   C15  C17  H39
CONECT      C2     4 C15  O    O1   H40
CONECT      O      2 C1   C2
CONECT      O1     2 C2   C3
CONECT      C3     4 C4   C8   O1   H41
CONECT      O2     2 C7   H42
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H13    1 C9
CONECT      H14    1 O5
CONECT      H15    1 C10
CONECT      H16    1 O6
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 N3
CONECT      H21    1 N3
CONECT      H23    1 C13
CONECT      H24    1 O7
CONECT      H25    1 C14
CONECT      H26    1 O8
CONECT      H27    1 C15
CONECT      H28    1 N4
CONECT      H29    1 N4
CONECT      H31    1 O9
CONECT      H32    1 C17
CONECT      H33    1 C1
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 N
CONECT      H37    1 N
CONECT      H39    1 C16
CONECT      H40    1 C2
CONECT      H41    1 C3
CONECT      H42    1 O2
END   
HET    8UZ             70
HETNAM     8UZ TC007
FORMUL      8UZ    C18 H37 N5 O10

RESIDUE   8V0     30
CONECT      C01    3 C02  N05  H1
CONECT      C02    3 C01  C06  N03
CONECT      C04    3 N03  N05  H2
CONECT      C06    4 C02  C07  H3   H4
CONECT      C07    4 C06  C08  N11  H5
CONECT      C08    3 C07  O09  O10
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C12  C15  H6   H7
CONECT      C15    4 C14  N16  H8   H9
CONECT      N03    2 C02  C04
CONECT      N05    3 C01  C04  H11
CONECT      N11    3 C07  C12  H12
CONECT      N16    3 C15  H13  H14
CONECT      O09    2 C08  H16
CONECT      O10    1 C08
CONECT      O13    1 C12
CONECT      H1     1 C01
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H11    1 N05
CONECT      H12    1 N11
CONECT      H13    1 N16
CONECT      H14    1 N16
CONECT      H16    1 O09
END   
HET    8V0             30
HETNAM     8V0 (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-
HETNAM   2 8V0 yl)propanoic acid
FORMUL      8V0    C9 H14 N4 O3

RESIDUE   8V1     56
CONECT      O1     1 C15
CONECT      C15    3 O1   C16  N1
CONECT      C16    4 C15  N2   C17  H16
CONECT      N2     3 C16  C19  H2
CONECT      C19    4 N2   C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C16  C18 H171 H172
CONECT      N1     3 C15  C12  H1
CONECT      C12    3 N1   C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  O
CONECT      O      2 C9   C7
CONECT      C7     3 O    C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N    C3
CONECT      N      3 C4   C    C1
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C8     3 C7   C3   H8
CONECT      C3     3 C4   C8   C2
CONECT      C2     3 C3   C1   C20
CONECT      C1     3 N    C2   HA
CONECT      C20    3 C2   C22  C21
CONECT      C22    3 C20  N4   H22
CONECT      N4     3 C22  C23  N3
CONECT      C23    4 N4  H231 H232 H233
CONECT      N3     2 N4   C21
CONECT      C21    3 C20  N3   H21
CONECT      H16    1 C16
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HA     1 C1
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    8V1             56
HETNAM     8V1 (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]
HETNAM   2 8V1 OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE
FORMUL      8V1    C24 H25 N5 O2

RESIDUE   8V2     91
CONECT      O2     2 C1   C87
CONECT      C7     3 C6   C8   H7
CONECT      O3     1 C31
CONECT      C16    3 C14  C17  H16
CONECT      C19    3 C15  C18  H19
CONECT      O5     1 C32
CONECT      C22    4 C23  N2   H93  H22
CONECT      C1     3 O2   C2   O1
CONECT      C10    4 C20  C9   N3   H10
CONECT      C11    3 C12  N5   O4
CONECT      C12    4 C11  C13  N4   H12
CONECT      C13    4 C12  C14  H13  H36
CONECT      C14    3 C16  C13  C15
CONECT      C15    3 C19  C14  CL
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      C2     4 C1   C3   N1   H25
CONECT      C20    3 C10  N2   O6
CONECT      C21    4 C25  C8   N2   H21
CONECT      C23    4 C22  C8   H94  H23
CONECT      C24    4 C27  C9   H4B  H24
CONECT      C25    3 C21  N1   O7
CONECT      C26    3 C28  C35  H26
CONECT      C27    4 C24  C28  N3   H27
CONECT      C28    3 C26  C27  H28
CONECT      C29    4 C30  C34  H38  H29
CONECT      C3     4 C2   C4   H31  H32
CONECT      C30    4 C29  N5   H30  H37
CONECT      C31    3 O3   C35  N3
CONECT      C32    3 O5   C33  N4
CONECT      C33    4 C32  H35  H33  H34
CONECT      C34    4 C29  C35  H4A  H39
CONECT      C35    4 C26  C31  C34  N5
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     3 C7   C5   H6
CONECT      C8     4 C7   C21  C23  H8
CONECT      C87    4 O2   H87  H95  H96
CONECT      C9     4 C10  C24  H92  H91
CONECT      N1     3 C2   C25  C5
CONECT      N2     3 C22  C20  C21
CONECT      N3     3 C10  C27  C31
CONECT      N4     3 C12  C32  H43
CONECT      N5     3 C11  C30  C35
CONECT      O1     1 C1
CONECT      O4     1 C11
CONECT      O6     1 C20
CONECT      O7     1 C25
CONECT      CL     1 C15
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H93    1 C22
CONECT      H22    1 C22
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H36    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H25    1 C2
CONECT      H21    1 C21
CONECT      H94    1 C23
CONECT      H23    1 C23
CONECT      H4B    1 C24
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H38    1 C29
CONECT      H29    1 C29
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H30    1 C30
CONECT      H37    1 C30
CONECT      H35    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H4A    1 C34
CONECT      H39    1 C34
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H87    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H43    1 N4
END   
HET    8V2             91
HETSYN     8V2 Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe
HETNAM     8V2 methyl (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a
HETNAM   2 8V2 }~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propan
HETNAM   3 8V2 oyl]-5-oxidanylid ene-spiro[1,2,3,8~{a}-tetrahydroindol
HETNAM   4 8V2 izine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1
HETNAM   5 8V2 ,4-diazatricyclo[8.3.0.0^{3, 7}]tridec-8-ene-13-carboxy
HETNAM   6 8V2 late
FORMUL      8V2    C36 H42 Cl1 N5 O7

RESIDUE   8V3     33
CONECT      C11    4 C12  C04  H1   H2
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  N14  H3
CONECT      C15    3 N14  N16  H4
CONECT      C02    3 C04  O01  O03
CONECT      C04    4 C11  C02  N05  H5
CONECT      C06    3 C08  N05  O07
CONECT      C08    4 C06  C09  H6   H7
CONECT      C09    4 C08  N10  H8   H9
CONECT      C17    4 N16  H10  H11  H12
CONECT      N05    3 C04  C06  H13
CONECT      N10    3 C09  H14  H15
CONECT      N14    2 C13  C15
CONECT      N16    3 C12  C15  C17
CONECT      O01    2 C02  H18
CONECT      O03    1 C02
CONECT      O07    1 C06
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C04
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 N05
CONECT      H14    1 N10
CONECT      H15    1 N10
CONECT      H18    1 O01
END   
HET    8V3             33
HETNAM     8V3 (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-
HETNAM   2 8V3 4-yl)propanoic acid
FORMUL      8V3    C10 H16 N4 O3

RESIDUE   8V4     26
CONECT      N3     3 C4   C2   N15
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 C4   N6   C14
CONECT      C7     3 N6   O8   C9
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C9   O12  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     4 N3   C1   H7   H8
CONECT      N6     3 C5   C7   H9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C13
CONECT      C11    3 C10  O12  H10
CONECT      O12    2 C13  C11
CONECT      C14    3 C5   N15  H11
CONECT      N15    2 N3   C14
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 N6
CONECT      H10    1 C11
CONECT      H11    1 C14
END   
HET    8V4             26
HETNAM     8V4 N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
FORMUL      8V4    C10 H11 N3 O2

RESIDUE   8V5     35
CONECT      S1     4 C1   O22  O23  N24
CONECT      C1     3 S1   S2   C5
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C11
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C1   C4   H2
CONECT      C11    3 C3   C12  O15
CONECT      C12    3 C11  N13  H3
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  O15  C16
CONECT      O15    2 C11  C14
CONECT      C16    3 C14  O25  N2
CONECT      O22    1 S1
CONECT      O23    1 S1
CONECT      N24    3 S1   H4   H5
CONECT      O25    1 C16
CONECT      N2     3 C16  C6   C10
CONECT      C6     4 N2   C7   H6   H7
CONECT      C7     4 C6   O8   H8   H9
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H10  H11
CONECT      C10    4 N2   C9   H12  H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C12
CONECT      H4     1 N24
CONECT      H5     1 N24
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
END   
HET    8V5             35
HETNAM     8V5 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2
HETNAM   2 8V5 -sulfonamide
FORMUL      8V5    C12 H13 N3 O5 S2

RESIDUE   8V6     59
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C1'  H3
CONECT      C6     4 C3   H4   H5   H6
CONECT      O11    1 C1
CONECT      O12    2 C1   H7
CONECT      C1'    4 C5   C6'  O1   C2'
CONECT      C6'    4 C1'  C9'  C5'  C8'
CONECT      C9'    4 C6'  H8   H9   H10
CONECT      C5'    4 C6'  C4'  H11  H12
CONECT      C8'    4 C6'  H13  H14  H15
CONECT      O1     2 C1'  H16
CONECT      C2'    3 C1'  C7'  C3'
CONECT      C7'    4 C2'  H17  H18  H19
CONECT      C3'    3 C2'  C4'  H20
CONECT      C4'    4 C5'  C3'  O4'  H21
CONECT      O4'    2 C4'  CA1
CONECT      CA1    4 O4'  CA2  H22  H23
CONECT      CA2    2 CA1  CA3
CONECT      CA3    2 CA2  CA4
CONECT      CA4    3 CA3  CA5  CA9
CONECT      CA5    3 CA4  CA6  H24
CONECT      CA6    3 CA5  CA7  H25
CONECT      CA7    3 CA6  CA0  CA8
CONECT      CA0    4 CA7  H26  H27  H28
CONECT      CA8    3 CA7  CA9  H29
CONECT      CA9    3 CA4  CA8  H30
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 O12
CONECT      H8     1 C9'
CONECT      H9     1 C9'
CONECT      H10    1 C9'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C8'
CONECT      H14    1 C8'
CONECT      H15    1 C8'
CONECT      H16    1 O1
CONECT      H17    1 C7'
CONECT      H18    1 C7'
CONECT      H19    1 C7'
CONECT      H20    1 C3'
CONECT      H21    1 C4'
CONECT      H22    1 CA1
CONECT      H23    1 CA1
CONECT      H24    1 CA5
CONECT      H25    1 CA6
CONECT      H26    1 CA0
CONECT      H27    1 CA0
CONECT      H28    1 CA0
CONECT      H29    1 CA8
CONECT      H30    1 CA9
END   
HET    8V6             59
HETNAM     8V6 (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-met
HETNAM   2 8V6 hylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]p
HETNAM   3 8V6 enta-2,4-dienoic acid
FORMUL      8V6    C25 H30 O4

RESIDUE   8V7     36
CONECT      C5     3 N4   N6   H1
CONECT      C8     3 N4   N7   C9
CONECT      C17    3 N16  C18  N22
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  N22  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     4 C1   C3   N4   H7
CONECT      C3     4 C2   H8   H9   H10
CONECT      N4     3 C5   C8   C2
CONECT      N6     2 C5   N7
CONECT      N7     2 C8   N6
CONECT      C9     3 C8   N10  S13
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C14
CONECT      C12    3 C11  S13  H11
CONECT      S13    2 C9   C12
CONECT      C14    3 C11  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      N22    2 C17  C21
CONECT      H1     1 C5
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 C18
CONECT      H14    1 C19
END   
HET    8V7             36
HETNAM     8V7 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-
HETNAM   2 8V7 yl)-1,3-thiazole-4-carboxamide
FORMUL      8V7    C14 H14 N6 O1 S1

RESIDUE   8V8     26
CONECT      C2     3 C3   C1   H1
CONECT      C6     3 C5   C1   H2
CONECT      C5     3 C6   C4   H3
CONECT      C3     3 C2   C4   H4
CONECT      C1     3 C2   C6   C11
CONECT      C11    3 C1   C12  O15
CONECT      C12    3 C11  N13  H6
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  O15  C16
CONECT      O15    2 C11  C14
CONECT      C16    4 C14  H11  H12  H13
CONECT      C4     3 C5   C3   S7
CONECT      S7     4 C4   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H6     1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 N10
CONECT      H15    1 N10
END   
HET    8V8             26
HETNAM     8V8 4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
FORMUL      8V8    C10 H10 N2 O3 S1

RESIDUE   8V9     94
CONECT      C34    3 C36  C32  H1
CONECT      C35    3 C37  C33  H2
CONECT      C36    3 C34  C37  H3
CONECT      C37    3 C35  C36  O07
CONECT      C32    3 C34  C30  C33
CONECT      C27    3 C28  C24  H4
CONECT      C28    3 C27  C26  H5
CONECT      C30    4 C32  C29  H6   H7
CONECT      C29    3 C30  O06  N04
CONECT      C10    4 C06  C11  H8   H9
CONECT      S01    2 C02  C04
CONECT      S02    2 C25  C31
CONECT      O01    2 C06  H10
CONECT      O02    1 C05
CONECT      O03    2 C13  H11
CONECT      O04    1 C12
CONECT      O05    1 C21
CONECT      O06    1 C29
CONECT      O07    2 C37  H12
CONECT      N01    3 C01  C04  C12
CONECT      N02    3 C03  C05  H13
CONECT      N03    3 C14  C21  H14
CONECT      N04    3 C29  C22  H15
CONECT      C01    4 N01  C02  C05  H16
CONECT      C02    4 S01  C01  C07  C08
CONECT      C03    4 N02  C06  C09  H17
CONECT      C04    4 S01  N01  H18  H19
CONECT      C05    3 O02  N02  C01
CONECT      C06    4 C10  O01  C03  H20
CONECT      C07    4 C02  H21  H22  H23
CONECT      C08    4 C02  H24  H25  H26
CONECT      C09    3 C03  C11  C15
CONECT      C11    3 C10  C09  C16
CONECT      C12    3 O04  N01  C13
CONECT      C13    4 O03  C12  C14  H27
CONECT      C14    4 N03  C13  C17  H28
CONECT      C15    3 C09  C18  H29
CONECT      C16    3 C11  C19  H30
CONECT      C17    4 C14  C20  H31  H32
CONECT      C18    3 C15  C19  H33
CONECT      C19    3 C16  C18  H34
CONECT      C20    3 C17  C23  C24
CONECT      C22    4 N04  C25  C21  H35
CONECT      C23    3 C20  C26  H36
CONECT      C24    3 C27  C20  H37
CONECT      C25    4 S02  C22  H38  H39
CONECT      C26    3 C28  C23  H40
CONECT      C31    4 S02  H41  H42  H43
CONECT      C33    3 C35  C32  H44
CONECT      C21    3 O05  N03  C22
CONECT      H1     1 C34
CONECT      H2     1 C35
CONECT      H3     1 C36
CONECT      H4     1 C27
CONECT      H5     1 C28
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 O01
CONECT      H11    1 O03
CONECT      H12    1 O07
CONECT      H13    1 N02
CONECT      H14    1 N03
CONECT      H15    1 N04
CONECT      H16    1 C01
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C08
CONECT      H25    1 C08
CONECT      H26    1 C08
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C22
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H40    1 C26
CONECT      H41    1 C31
CONECT      H42    1 C31
CONECT      H43    1 C31
CONECT      H44    1 C33
END   
HET    8V9             94
HETNAM     8V9 (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoyl
HETNAM   2 8V9 amino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-p
HETNAM   3 8V9 henyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-
HETNAM   4 8V9 dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
FORMUL      8V9    C37 H44 N4 O7 S2

RESIDUE   8VB     47
CONECT      OAA    1 CAU
CONECT      CAU    3 OAA  OAE  CBE
CONECT      OAE    2 CAU  H1
CONECT      CBE    4 CAU  CAV  CAR  H2
CONECT      CAV    3 CBE  OAF  OAB
CONECT      OAF    1 CAV
CONECT      OAB    2 CAV  H3
CONECT      CAR    4 CBE  CAZ  H4   H5
CONECT      CAZ    3 CAR  CAP  CAK
CONECT      CAP    3 CAZ  CBA  H6
CONECT      CAK    3 CAZ  CAH  H7
CONECT      CAH    3 CAK  CAL  H8
CONECT      CAL    3 CAH  CBA  H9
CONECT      CBA    3 CAP  CAL  NAS
CONECT      NAS    3 CBA  CAW  H10
CONECT      CAW    3 NAS  OAC  CBC
CONECT      OAC    1 CAW
CONECT      CBC    3 CAW  SAT  CAN
CONECT      SAT    2 CBC  CBD
CONECT      CAN    3 CBC  CAO  H12
CONECT      CAO    3 CAN  CBD  H14
CONECT      CBD    3 SAT  CAO  CAX
CONECT      CAX    3 CBD  OAD  CBB
CONECT      OAD    1 CAX
CONECT      CBB    3 CAX  CAQ  CAM
CONECT      CAQ    3 CBB  CAY  H15
CONECT      CAY    3 CAQ  IAG  CAJ
CONECT      IAG    1 CAY
CONECT      CAJ    3 CAY  CAI  H16
CONECT      CAI    3 CAJ  CAM  H17
CONECT      CAM    3 CBB  CAI  H18
CONECT      H1     1 OAE
CONECT      H2     1 CBE
CONECT      H3     1 OAB
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAP
CONECT      H7     1 CAK
CONECT      H8     1 CAH
CONECT      H9     1 CAL
CONECT      H10    1 NAS
CONECT      H12    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAQ
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 CAM
END   
HET    8VB             47
HETSYN     8VB JES107
HETNAM     8VB 2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbon
HETNAM   2 8VB ylamino]phenyl]methyl]propanedioic acid
FORMUL      8VB    C22 H16 I1 N1 O6 S1

RESIDUE   8VC    105
CONECT      C10    3 C09  O11  N12
CONECT      C13    4 C21  N12  C14  H1
CONECT      C16    3 C17  C15  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C15  H6
CONECT      C21    4 C13  C22  O44  H7
CONECT      C22    3 C21  O23  N24
CONECT      C25    4 N24  S26  H8   H9
CONECT      C27    4 C28  S26  C42  C43
CONECT      C28    4 C27  N24  C29  H11
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 C03  C05  N46
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  C45
CONECT      C07    3 C02  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 C10  O08  H17  H18
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C15    3 C16  C20  C14
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C28
CONECT      S26    2 C25  C27
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H23
CONECT      C32    4 N31  C33  C40  H24
CONECT      C33    4 C32  C34  O41  H25
CONECT      C34    4 C33  C35  H26  H27
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H28
CONECT      C37    3 C36  C38  H29
CONECT      C38    3 C37  C39  H30
CONECT      C39    3 C38  C40  H31
CONECT      C40    3 C32  C35  C39
CONECT      O41    2 C33  H32
CONECT      C42    4 C27  H33  H34  H35
CONECT      C43    4 C27  H36  H37  H38
CONECT      O44    2 C21  H39
CONECT      C45    4 C06  H40  H41  H42
CONECT      N46    3 C04  C47  C48
CONECT      C47    4 N46  H43  H44  H45
CONECT      C48    4 N46  C49  H46  H47
CONECT      C49    4 C48  N50  H48  H49
CONECT      N50    3 C49  C51  C52
CONECT      C51    4 N50  H51  H52  H53
CONECT      C52    4 N50  H54  H55  H56
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H11    1 C28
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 N12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H23    1 N31
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C39
CONECT      H32    1 O41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C42
CONECT      H36    1 C43
CONECT      H37    1 C43
CONECT      H38    1 C43
CONECT      H39    1 O44
CONECT      H40    1 C45
CONECT      H41    1 C45
CONECT      H42    1 C45
CONECT      H43    1 C47
CONECT      H44    1 C47
CONECT      H45    1 C47
CONECT      H46    1 C48
CONECT      H47    1 C48
CONECT      H48    1 C49
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H53    1 C51
CONECT      H54    1 C52
CONECT      H55    1 C52
CONECT      H56    1 C52
END   
HET    8VC            105
HETNAM     8VC (4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-
HETNAM   2 8VC amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4
HETNAM   3 8VC -phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,
HETNAM   4 8VC 3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
FORMUL      8VC    C40 H53 N5 O6 S1

RESIDUE   8VD     30
CONECT      C3     3 N    C2   N2
CONECT      N1     3 C6   C7   H7
CONECT      C8     4 C4   C7   H11  H10
CONECT      C5     4 C4   C6   H3   H4
CONECT      N      3 C3   C4   H1
CONECT      C      4 C1   F    F1   F2
CONECT      C1     3 C    C2   N3
CONECT      C2     3 C3   C1   H
CONECT      C4     4 C8   C5   N    H2
CONECT      C6     4 N1   C5   H6   H5
CONECT      C7     4 N1   C8   H8   H9
CONECT      C9     3 N2   N3   H12
CONECT      F      1 C
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      N2     2 C3   C9
CONECT      N3     2 C1   C9
CONECT      H7     1 N1
CONECT      H11    1 C8
CONECT      H10    1 C8
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H1     1 N
CONECT      H      1 C2
CONECT      H2     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H12    1 C9
END   
HET    8VD             30
HETNAM     8VD N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
FORMUL      8VD    C10 H13 F3 N4

RESIDUE   8VE     26
CONECT      N1     3 C6   N2   C3
CONECT      N3     3 C5   C2   H6
CONECT      C4     4 C5   C1   C3   H5
CONECT      C5     4 N3   C4   C8   H3
CONECT      C6     4 N1   H8   H7   H9
CONECT      C7     3 C1   O1   O3
CONECT      C8     3 C5   O2   O4
CONECT      C1     3 C4   C7   N2
CONECT      N2     2 N1   C1
CONECT      C2     4 N3   C3   H2   H1
CONECT      C3     4 N1   C4   C2   H4
CONECT      O1     2 C7   H11
CONECT      O2     1 C8
CONECT      O3     1 C7
CONECT      O4     2 C8   H12
CONECT      H6     1 N3
CONECT      H5     1 C4
CONECT      H3     1 C5
CONECT      H8     1 C6
CONECT      H7     1 C6
CONECT      H9     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C2
CONECT      H4     1 C3
CONECT      H11    1 O1
CONECT      H12    1 O4
END   
HET    8VE             26
HETNAM     8VE (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrah
HETNAM   2 8VE ydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic 
HETNAM   3 8VE acid
FORMUL      8VE    C8 H11 N3 O4

RESIDUE   8VF    102
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C5   C8   H5   H6
CONECT      C8     4 C7   C9   O10  H7
CONECT      C9     4 C6   C8   N11  H8
CONECT      O10    2 C8   H9
CONECT      N11    3 C9   C12  H10
CONECT      C12    3 N11  C15  O18
CONECT      C13    4 N14  S17  H11  H12
CONECT      N14    3 C13  C15  C21
CONECT      C15    4 C12  N14  C16  H13
CONECT      C16    4 C15  S17  C19  C20
CONECT      S17    2 C13  C16
CONECT      O18    1 C12
CONECT      C19    4 C16  H14  H15  H16
CONECT      C20    4 C16  H17  H18  H19
CONECT      C21    3 N14  C22  O23
CONECT      C22    4 C21  C24  O26  H20
CONECT      O23    1 C21
CONECT      C24    4 C22  N25  C27  H21
CONECT      N25    3 C24  C34  H22
CONECT      O26    2 C22  H23
CONECT      C27    4 C24  C28  H24  H25
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H26
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C30  C32  H28
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C28  C32  H30
CONECT      C34    3 N25  C35  O36
CONECT      C35    4 C34  O37  H31  H32
CONECT      O36    1 C34
CONECT      O37    2 C35  C38
CONECT      C38    3 O37  C41  C42
CONECT      C39    3 C40  C43  N46
CONECT      C40    3 C39  C41  H33
CONECT      C41    3 C38  C40  C44
CONECT      C42    3 C38  C43  C45
CONECT      C43    3 C39  C42  H34
CONECT      C44    4 C41  H35  H36  H37
CONECT      C45    4 C42  H38  H39  H40
CONECT      N46    3 C39  C47  C49
CONECT      C47    4 N46  C48  H41  H42
CONECT      C48    4 C47  H43  H44  H45
CONECT      C49    4 N46  C50  H46  H47
CONECT      C50    4 C49  N51  H48  H49
CONECT      N51    3 C50  H50  H51
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 O10
CONECT      H10    1 N11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 N25
CONECT      H23    1 O26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C40
CONECT      H34    1 C43
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C45
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C47
CONECT      H42    1 C47
CONECT      H43    1 C48
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 C49
CONECT      H47    1 C49
CONECT      H48    1 C50
CONECT      H49    1 C50
CONECT      H50    1 N51
CONECT      H51    1 N51
END   
HET    8VF            102
HETNAM     8VF (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6
HETNAM   2 8VF -dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-bu
HETNAM   3 8VF tanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-
HETNAM   4 8VF 1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
FORMUL      8VF    C39 H51 N5 O6 S1

RESIDUE   8VH     18
CONECT      C01    3 C02  C06  C08
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C07    4 C03  H5   H6   H7
CONECT      C08    4 C01  H8   H9   H10
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
END   
HET    8VH             18
HETNAM     8VH 1,3-dimethylbenzene
FORMUL      8VH    C8 H10

RESIDUE   8VI     63
CONECT      C01    4 C05 H011 H012 H013
CONECT      C05    4 C01  N08 H051 H052
CONECT      N08    3 C05  C09  C26
CONECT      C09    3 N08  O10  C11
CONECT      O10    1 C09
CONECT      C11    3 C09  C12  C20
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C11  C18  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C26    3 N08  C27  C45
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  N30  C42
CONECT      N30    3 C29  C31  C35
CONECT      C31    4 N30 H311 H312 H313
CONECT      C35    3 N30  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  C42
CONECT      C38    4 N37 H381 H382 H383
CONECT      C42    3 C29  N37  C43
CONECT      C43    3 C42  C45  H43
CONECT      C45    3 C26  C43  N46
CONECT      N46    3 C45  C47  C58
CONECT      C47    4 N46  C50 H471 H472
CONECT      C50    4 C47  N53 H501 H502
CONECT      N53    3 C50  C55  H53
CONECT      C55    4 N53  C58 H551 H552
CONECT      C58    4 N46  C55  C60  H58
CONECT      C60    4 C58 H601 H602 H603
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H43    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H58    1 C58
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H53    1 N53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
END   
HET    8VI             63
HETNAM     8VI N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxida
HETNAM   2 8VI nylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide
FORMUL      8VI    C24 H31 N5 O3

RESIDUE   8VJ     44
CONECT      C29    4 N28 H291 H292 H293
CONECT      N28    3 C29  C30  C27
CONECT      C30    4 N28 H301 H302 H303
CONECT      C27    4 N28  C24 H271 H272
CONECT      C26    3 C25  C21  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C27  C25  C23
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C26  C22  O12
CONECT      O12    2 C21  C11
CONECT      C11    4 O12  C08 H111 H112
CONECT      C10    3 C09  C05  N01
CONECT      C09    3 C10  C08  H09
CONECT      C08    3 C11  C09  C07
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02 H021 H022
CONECT      N01    2 C10  C02
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H09    1 C09
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    8VJ             44
HETNAM     8VJ 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-
HETNAM   2 8VJ amine
FORMUL      8VJ    C19 H21 N3 O1

RESIDUE   8VK    100
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   H25
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   C49  H41
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     3 C5   C7   H6
CONECT      C10    4 C20  C9   N3   H10
CONECT      C11    3 C12  N5   O4
CONECT      C12    4 C11  C13  N4   H12
CONECT      C13    4 C12  C14  H2A  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C19  CL
CONECT      C20    3 C10  N2   O6
CONECT      C21    4 C25  C8   N2   H21
CONECT      C22    4 C23  N2   H93  H22
CONECT      C23    4 C22  C8   H23  H94
CONECT      C24    4 C27  C9   H4A  H24
CONECT      C25    3 C21  N1   O7
CONECT      C30    4 C29  N5   H30  H36
CONECT      C32    3 C33  N4   O5
CONECT      C35    4 C26  C31  C34  N5
CONECT      C52    4 C51  H99  H52  H53
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C26    3 C35  C28  H26
CONECT      C27    4 C24  C28  N3   H27
CONECT      C28    3 C26  C27  H28
CONECT      C29    4 C30  C34  H37  H29
CONECT      C31    3 C35  N3   O3
CONECT      C33    4 C32  H35  H33  H34
CONECT      C34    4 C35  C29  H39  H38
CONECT      C49    4 C4   C50  H95  H49
CONECT      C50    4 C49  H97  H50  H96
CONECT      C51    4 C52  O1   H51  H98
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C21  C23  C7   H8
CONECT      C9     4 C10  C24  H92  H91
CONECT      N1     3 C2   C5   C25
CONECT      N2     3 C20  C21  C22
CONECT      N3     3 C10  C27  C31
CONECT      N4     3 C12  C32  H42
CONECT      N5     3 C11  C30  C35
CONECT      O1     2 C1   C51
CONECT      O2     1 C1
CONECT      O3     1 C31
CONECT      O4     1 C11
CONECT      O5     1 C32
CONECT      O6     1 C20
CONECT      O7     1 C25
CONECT      CL     1 C15
CONECT      H25    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H2A    1 C13
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H93    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H94    1 C23
CONECT      H4A    1 C24
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H36    1 C30
CONECT      H99    1 C52
CONECT      H52    1 C52
CONECT      H53    1 C52
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H37    1 C29
CONECT      H29    1 C29
CONECT      H35    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H39    1 C34
CONECT      H38    1 C34
CONECT      H95    1 C49
CONECT      H49    1 C49
CONECT      H97    1 C50
CONECT      H50    1 C50
CONECT      H96    1 C50
CONECT      H51    1 C51
CONECT      H98    1 C51
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H42    1 N4
END   
HET    8VK            100
HETNAM     8VK ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R
HETNAM   2 8VK },8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)
HETNAM   3 8VK propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydro
HETNAM   4 8VK indolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-o
HETNAM   5 8VK xidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-e
HETNAM   6 8VK ne-13-carboxylate
FORMUL      8VK    C39 H48 Cl1 N5 O7

RESIDUE   8VL     51
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C20    3 C19  O21  O22
CONECT      C24    4 C06  H5   H6   H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C27  C29  H9
CONECT      C02    3 C03  C30  BR1
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  C25
CONECT      C06    4 C24  C05  C07  H12
CONECT      C07    3 C06  N08  O23
CONECT      C09    3 C10  C16  N08
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      C14    3 C15  C11  H13
CONECT      C16    3 C15  C17  C09
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C20  C18  H16  H17
CONECT      C25    3 C26  C05  C30
CONECT      C27    3 C26  C28  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C02  C25  C29
CONECT      N08    3 C07  C09  H20
CONECT      N13    1 C12
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      O23    1 C07
CONECT      BR1    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 N08
CONECT      H21    1 O21
END   
HET    8VL             51
HETNAM     8VL 4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amin
HETNAM   2 8VL o]-4-cyano-phenyl]butanoic acid
FORMUL      8VL    C24 H21 Br1 N2 O3

RESIDUE   8VM     69
CONECT      C6     3 C4   N8   O7
CONECT      C1     3 C2   C15  S5
CONECT      C4     3 C6   C3   S5
CONECT      C3     3 C4   C2   C14
CONECT      C2     3 C1   C3   H1
CONECT      C17    3 C18  C16  H2
CONECT      C18    3 C17  C19  H3
CONECT      C21    3 C16  C20  H4
CONECT      C16    3 C17  C21  C15
CONECT      C20    3 C21  C19  C22
CONECT      C19    3 C18  C20  O23
CONECT      C9     3 N10  N13  N8
CONECT      C22    4 C20  H5   H6   H7
CONECT      C14    4 C3   H8   H9   H10
CONECT      C32    4 C31  H11  H12  H13
CONECT      C34    4 C33  H14  H15  H16
CONECT      C28    4 C27  H17  H18  H19
CONECT      C29    4 C27  H20  H21  H22
CONECT      C30    4 C27  H23  H24  H25
CONECT      C31    4 C32  C15  H26  H27
CONECT      C33    4 C34  C15  H28  H29
CONECT      C24    4 C25  O23  H30  H31
CONECT      C25    4 C24  C27  O26  H32
CONECT      C15    4 C1   C16  C31  C33
CONECT      C27    4 C28  C29  C30  C25
CONECT      N10    3 C9   N11  H33
CONECT      N11    2 N10  N12
CONECT      N12    2 N11  N13
CONECT      N13    2 C9   N12
CONECT      N8     3 C6   C9   H34
CONECT      O7     1 C6
CONECT      O26    2 C25  H35
CONECT      O23    2 C19  C24
CONECT      S5     2 C1   C4
CONECT      H1     1 C2
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 N10
CONECT      H34    1 N8
CONECT      H35    1 O26
END   
HET    8VM             69
HETNAM     8VM 5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphe
HETNAM   2 8VM nyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene
HETNAM   3 8VM -2-carboxamide
FORMUL      8VM    C25 H35 N5 O3 S1

RESIDUE   8VN     22
CONECT      C1     4 C5   N1   H1   H2
CONECT      C2     4 C4   C7   N1   H3
CONECT      C3     3 C4   C6   N2
CONECT      C4     4 C2   C3   C5   H4
CONECT      C5     4 C1   C4   O1   H5
CONECT      C6     3 C3   O3   O2
CONECT      C7     3 C2   O4   O5
CONECT      O1     2 C5   N2
CONECT      O3     2 C6   H6
CONECT      O4     2 C7   H7
CONECT      O5     1 C7
CONECT      N1     3 C1   C2   H8
CONECT      N2     2 C3   O1
CONECT      O2     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 O3
CONECT      H7     1 O4
CONECT      H8     1 N1
END   
HET    8VN             22
HETNAM     8VN (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a
HETNAM   2 8VN }~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
FORMUL      8VN    C7 H8 N2 O5

RESIDUE   8VO     95
CONECT      C36    3 C33  C39  H1
CONECT      C35    4 C38  C34  N12  H2
CONECT      C38    4 C35  S02  H3   H4
CONECT      C34    3 C35  O07  N11
CONECT      C33    3 C36  C30  C37
CONECT      C32    3 C31  C29  H5
CONECT      C31    3 C32  C28  H6
CONECT      C23    4 C24  C19  H7   H8
CONECT      C24    3 C23  C22  C29
CONECT      C25    3 O06  N09  C26
CONECT      C21    4 C15  H9   H10  H11
CONECT      C14    4 C15  N09  C18  H12
CONECT      C15    4 C21  C14  S01  C20
CONECT      C16    4 N10  C19  C22  H13
CONECT      S01    2 C15  C17
CONECT      S02    2 C38  C44
CONECT      O03    2 C19  H14
CONECT      O04    1 C18
CONECT      O05    2 C26  H15
CONECT      O06    1 C25
CONECT      O07    1 C34
CONECT      O08    1 C42
CONECT      N09    3 C25  C14  C17
CONECT      N10    3 C16  C18  H16
CONECT      N11    3 C34  C27  H17
CONECT      N12    3 C35  C42  H18
CONECT      N13    3 C50  H19  H20
CONECT      C17    4 S01  N09  H21  H22
CONECT      C18    3 C14  O04  N10
CONECT      C19    4 C23  C16  O03  H23
CONECT      C20    4 C15  H24  H25  H26
CONECT      C22    3 C24  C16  C28
CONECT      C26    4 C25  O05  C27  H27
CONECT      C27    4 N11  C26  C30  H28
CONECT      C28    3 C31  C22  H29
CONECT      C29    3 C32  C24  H30
CONECT      C30    4 C33  C27  H31  H32
CONECT      C37    3 C33  C40  H33
CONECT      C39    3 C36  C41  H34
CONECT      C40    3 C37  C41  H35
CONECT      C41    3 C39  C40  H36
CONECT      C42    3 O08  N12  C43
CONECT      C43    4 C42  C45  H37  H38
CONECT      C44    4 S02  H39  H40  H41
CONECT      C45    3 C43  C46  C47
CONECT      C46    3 C45  C48  H42
CONECT      C47    3 C45  C49  H43
CONECT      C48    3 C46  C50  H44
CONECT      C49    3 C47  C50  H45
CONECT      C50    3 N13  C48  C49
CONECT      H1     1 C36
CONECT      H2     1 C35
CONECT      H3     1 C38
CONECT      H4     1 C38
CONECT      H5     1 C32
CONECT      H6     1 C31
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 O03
CONECT      H15    1 O05
CONECT      H16    1 N10
CONECT      H17    1 N11
CONECT      H18    1 N12
CONECT      H19    1 N13
CONECT      H20    1 N13
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C37
CONECT      H34    1 C39
CONECT      H35    1 C40
CONECT      H36    1 C41
CONECT      H37    1 C43
CONECT      H38    1 C43
CONECT      H39    1 C44
CONECT      H40    1 C44
CONECT      H41    1 C44
CONECT      H42    1 C46
CONECT      H43    1 C47
CONECT      H44    1 C48
CONECT      H45    1 C49
END   
HET    8VO             95
HETNAM     8VO (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylam
HETNAM   2 8VO ino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phe
HETNAM   3 8VO nyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-di
HETNAM   4 8VO hydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
FORMUL      8VO    C37 H45 N5 O6 S2

RESIDUE   8VP     56
CONECT      N17    3 C18  C16  C20
CONECT      C22    3 C23  N21  H1
CONECT      C19    4 C18  C14  H2   H3
CONECT      C18    4 N17  C19  H4   H5
CONECT      C10    3 C9   S11  H6
CONECT      C16    4 N17  C15  H7   H8
CONECT      C15    4 C16  C14  H9   H10
CONECT      C14    4 C19  C15  C12  H11
CONECT      C12    3 C14  N13  S11
CONECT      C24    3 C23  N25  H12
CONECT      C26    4 C23  C27  H13  H14
CONECT      C20    3 N17  N21  N25
CONECT      C23    3 C22  C24  C26
CONECT      C1     3 C2   C6   H15
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C2   C4   N28
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C1   C5   O7
CONECT      C8     4 C9   O7   H19  H20
CONECT      C9     3 C10  C8   N13
CONECT      C27    4 C26  H21  H22  H23
CONECT      C29    3 N28  N30  H24
CONECT      N13    2 C12  C9
CONECT      N21    2 C22  C20
CONECT      N25    2 C24  C20
CONECT      N28    3 C3   C29  N32
CONECT      N30    2 C29  N31
CONECT      N31    2 N30  N32
CONECT      N32    2 N28  N31
CONECT      O7     2 C6   C8
CONECT      S11    2 C10  C12
CONECT      H1     1 C22
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C10
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C29
END   
HET    8VP             56
HETSYN     8VP MBX-2982
HETNAM     8VP 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,
HETNAM   2 8VP 3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
FORMUL      8VP    C22 H24 N8 O S

RESIDUE   8VR     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7   H8   H9   H10
CONECT      O1     2 C1   H11
CONECT      O2     2 C2   H12
CONECT      O3     2 C3   H13
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    2 C8   H14
CONECT      O8B    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O1
CONECT      H12    1 O2
CONECT      H13    1 O3
CONECT      H14    1 O8A
END   
HET    8VR             31
HETNAM     8VR (2R,4aR,6R,7R,8R,8aR)-2-methyl-6,7,8-tris(oxidanyl)-4,4
HETNAM   2 8VR a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxy
HETNAM   3 8VR lic acid
FORMUL      8VR    C9 H14 O8

RESIDUE   8VS     82
CONECT      N      3 CA   CAI  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      CB     4 CA   CG   H3   H4
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H5
CONECT      CD2    3 CG   CE2  H6
CONECT      CE1    3 CD1  CZ   H7
CONECT      CE2    3 CD2  CZ   H8
CONECT      CZ     3 CE1  CE2  CBB
CONECT      CAA    3 CAB  CAF  H9
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAB  CAD  H11
CONECT      CAD    3 CAC  CAE  H12
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  H13
CONECT      CAG    4 CAE  CAH  CAI  H14
CONECT      CAH    4 CAG  CAJ  CAN  H15
CONECT      CAI    3 N    CAG  OAQ
CONECT      CAJ    4 CAH  CAK  H16  H17
CONECT      CAK    4 CAJ  CAL  H18  H19
CONECT      CAL    4 CAK  CAM  H20  H21
CONECT      CAM    4 CAL  CAN  H22  H23
CONECT      CAN    4 CAH  CAM  H24  H25
CONECT      CBB    3 CZ   NBC  OBD
CONECT      CBE    4 CBF  CBJ  NAS  H26
CONECT      CBF    3 CBE  NBG  OBI
CONECT      CBH    4 NBG  H27  H28  H29
CONECT      CBJ    4 CBE  CBK  H30  H31
CONECT      CBK    3 CBJ  CBL  CBP
CONECT      CBL    3 CBK  CBM  H32
CONECT      CBM    3 CBL  CBN  H33
CONECT      CBN    3 CBM  CBO  H34
CONECT      CBO    3 CBN  CBP  BR1
CONECT      CBP    3 CBK  CBO  H35
CONECT      NAS    3 C    CBE  H36
CONECT      NBC    3 CBB  H37  H38
CONECT      NBG    3 CBF  CBH  H39
CONECT      OAQ    1 CAI
CONECT      OBD    1 CBB
CONECT      OBI    1 CBF
CONECT      BR1    1 CBO
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CD1
CONECT      H6     1 CD2
CONECT      H7     1 CE1
CONECT      H8     1 CE2
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAD
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAN
CONECT      H25    1 CAN
CONECT      H26    1 CBE
CONECT      H27    1 CBH
CONECT      H28    1 CBH
CONECT      H29    1 CBH
CONECT      H30    1 CBJ
CONECT      H31    1 CBJ
CONECT      H32    1 CBL
CONECT      H33    1 CBM
CONECT      H34    1 CBN
CONECT      H35    1 CBP
CONECT      H36    1 NAS
CONECT      H37    1 NBC
CONECT      H38    1 NBC
CONECT      H39    1 NBG
END   
HET    8VS             82
HETNAM     8VS 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phen
HETNAM   2 8VS ylalanyl-3-bromo-N-methyl-L-phenylalaninamide
FORMUL      8VS    C34 H39 Br1 N4 O4

RESIDUE   8VT     85
CONECT      O35    1 C33
CONECT      C33    3 O35  C34  N1
CONECT      C34    4 C33  H1   H2   H3
CONECT      N1     3 C33  C1,  H4
CONECT      C1,    4 N1   C2,  O5,  H5
CONECT      C2,    4 C1,  N2   C3,  H6
CONECT      N2     3 C2,  C36  H7
CONECT      C36    3 N2   C38  O37
CONECT      C38    3 C36  C39  C43
CONECT      C39    3 C38  C40  H8
CONECT      C40    3 C39  C41  H9
CONECT      C41    3 C40  C42  H10
CONECT      C42    3 C41  O44  C43
CONECT      O44    2 C42  C45
CONECT      C45    4 O44  H11  H12  H13
CONECT      C43    3 C38  C42  H14
CONECT      O37    1 C36
CONECT      O5,    2 C1,  C5,
CONECT      C5,    4 O5,  C6,  C4,  H15
CONECT      C6,    4 C5,  O6,  H16  H17
CONECT      O6,    2 C6,  H18
CONECT      C4,    4 C5,  C3,  O1   H19
CONECT      C3,    4 C2,  C4,  O3,  H20
CONECT      O3,    2 C3,  H21
CONECT      O1     2 C4,  C1
CONECT      C1     4 O1   C2   O5   H22
CONECT      C2     4 C1   O2   C3   H23
CONECT      O2     2 C2   H24
CONECT      C3     4 C2   C4   O3   H25
CONECT      C4     4 C3   O4   C5   H26
CONECT      O4     2 C4   H27
CONECT      C5     4 C4   C6   O5   H28
CONECT      C6     4 C5   O6   H29  H30
CONECT      O6     2 C6   H31
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   C24
CONECT      C24    4 O3   C25  H32  H33
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C28  H35
CONECT      C28    3 C27  C29  H36
CONECT      C29    3 C28  C30  O31
CONECT      C30    3 C25  C29  H37
CONECT      O31    2 C29  C32
CONECT      C32    4 O31  H38  H39  H40
CONECT      H1     1 C34
CONECT      H2     1 C34
CONECT      H3     1 C34
CONECT      H4     1 N1
CONECT      H5     1 C1,
CONECT      H6     1 C2,
CONECT      H7     1 N2
CONECT      H8     1 C39
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 C45
CONECT      H12    1 C45
CONECT      H13    1 C45
CONECT      H14    1 C43
CONECT      H15    1 C5,
CONECT      H16    1 C6,
CONECT      H17    1 C6,
CONECT      H18    1 O6,
CONECT      H19    1 C4,
CONECT      H20    1 C3,
CONECT      H21    1 O3,
CONECT      H22    1 C1
CONECT      H23    1 C2
CONECT      H24    1 O2
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 O4
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 O6
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C30
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C32
END   
HET    8VT             85
HETNAM     8VT ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hy
HETNAM   2 8VT droxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydr
HETNAM   3 8VT oxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidany
HETNAM   4 8VT l)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzami
HETNAM   5 8VT de
FORMUL      8VT    C30 H40 N2 O13

RESIDUE   8VU     54
CONECT      C10    3 C09  N11  O12
CONECT      C13    4 N11  C14  C23 H131
CONECT      C17    4 N11  C16 H172 H171
CONECT      C26    4 C25  H3   H1   H2
CONECT      C28    4 C25  H5   H6   H4
CONECT      C01    3 C02  C06  F21
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  F22
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  F20
CONECT      C07    4 C04  C08 H072 H071
CONECT      C08    4 C07  C09  N19  H7
CONECT      C09    4 C10  C08 H092 H091
CONECT      N11    3 C10  C13  C17
CONECT      O12    1 C10
CONECT      C14    3 C13  N15  O18
CONECT      N15    3 C14  C16  H8
CONECT      C16    4 C17  N15 H161 H162
CONECT      O18    1 C14
CONECT      N19    3 C08  H10  H9
CONECT      F20    1 C06
CONECT      F21    1 C01
CONECT      F22    1 C03
CONECT      C23    4 C13  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 C26  C28  O24  C27
CONECT      C27    4 C25  H14  H12  H13
CONECT     H131    1 C13
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H3     1 C26
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H4     1 C28
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT      H7     1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT      H8     1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H10    1 N19
CONECT      H9     1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H14    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C27
END   
HET    8VU             54
HETNAM     8VU (R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3
HETNAM   2 8VU -(tert-butoxymethyl)piperazine-2-one
FORMUL      8VU    C19 H26 F3 N3 O3

RESIDUE   8VV     43
CONECT      C1     4 C2   C3   N6   H1
CONECT      C2     4 C1   S7   H2   H3
CONECT      C3     3 C1   O4   O5
CONECT      C9     3 S7   N10  N11
CONECT      C12    3 C13  C14  N11
CONECT      C13    3 C12  N10  H4
CONECT      C14    4 C12  C15  H5   H6
CONECT      C15    4 C14  C16  N19  H7
CONECT      C16    3 C15  O17  O18
CONECT      C20    4 N19  H8   H9   H10
CONECT      C22    4 N19  H11  H12  H13
CONECT      O4     1 C3
CONECT      O5     2 C3   H14
CONECT      C23    4 N19  H15  H16  H17
CONECT      N6     3 C1   H18  H19
CONECT      S7     3 C2   C9   O8
CONECT      O8     1 S7
CONECT      N10    3 C9   C13  H22
CONECT      N11    2 C9   C12
CONECT      O17    2 C16  H24
CONECT      O18    1 C16
CONECT      N19    4 C15  C20  C22  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 O5
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 N6
CONECT      H19    1 N6
CONECT      H22    1 N10
CONECT      H24    1 O17
END   
HET    8VV             43
HETNAM     8VV (2~{S})-3-[2-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylide
HETNAM   2 8VV ne-propyl]sulfinyl-1~{H}-imidazol-4-yl]-2-(trimethyl-$l
HETNAM   3 8VV ^{4}-azanyl)propanoic acid
FORMUL      8VV    C12 H21 N4 O5 S1 1+

RESIDUE   8VW     68
CONECT      O35    1 C33
CONECT      C33    3 O35  C34  N1
CONECT      C34    4 C33  H1   H2   H3
CONECT      N1     3 C33  C1,  H4
CONECT      C1,    4 N1   C2,  O5,  H5
CONECT      C2,    4 C1,  N2   C3,  H6
CONECT      N2     3 C2,  C36  H7
CONECT      C36    3 N2   C38  O37
CONECT      C38    3 C36  C39  C43
CONECT      C39    3 C38  C40  H8
CONECT      C40    3 C39  C41  H9
CONECT      C41    3 C40  C42  H10
CONECT      C42    3 C41  O44  C43
CONECT      O44    2 C42  C45
CONECT      C45    4 O44  H11  H12  H13
CONECT      C43    3 C38  C42  H14
CONECT      O37    1 C36
CONECT      O5,    2 C1,  C5,
CONECT      C5,    4 O5,  C6,  C4,  H15
CONECT      C6,    4 C5,  O6,  H16  H17
CONECT      O6,    2 C6,  H18
CONECT      C4,    4 C5,  C3,  O1   H19
CONECT      C3,    4 C2,  C4,  O3,  H20
CONECT      O3,    2 C3,  H21
CONECT      O1     2 C4,  C1
CONECT      C1     4 O1   C2   O5   H22
CONECT      C2     4 C1   O2   C3   H23
CONECT      O2     2 C2   H24
CONECT      C3     4 C2   O3   C4   H25
CONECT      O3     2 C3   H26
CONECT      C4     4 C3   O4   C5   H27
CONECT      O4     2 C4   H28
CONECT      C5     4 C4   O5   C6   H29
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H30  H31
CONECT      O6     2 C6   H32
CONECT      H1     1 C34
CONECT      H2     1 C34
CONECT      H3     1 C34
CONECT      H4     1 N1
CONECT      H5     1 C1,
CONECT      H6     1 C2,
CONECT      H7     1 N2
CONECT      H8     1 C39
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 C45
CONECT      H12    1 C45
CONECT      H13    1 C45
CONECT      H14    1 C43
CONECT      H15    1 C5,
CONECT      H16    1 C6,
CONECT      H17    1 C6,
CONECT      H18    1 O6,
CONECT      H19    1 C4,
CONECT      H20    1 C3,
CONECT      H21    1 O3,
CONECT      H22    1 C1
CONECT      H23    1 C2
CONECT      H24    1 O2
CONECT      H25    1 C3
CONECT      H26    1 O3
CONECT      H27    1 C4
CONECT      H28    1 O4
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 O6
END   
HET    8VW             68
HETNAM     8VW ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hy
HETNAM   2 8VW droxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydr
HETNAM   3 8VW oxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl
HETNAM   4 8VW -oxan-3-yl]-3-methoxy-benzamide
FORMUL      8VW    C22 H32 N2 O12

RESIDUE   8VX     66
CONECT      C1     3 O2   C3   N16
CONECT      O2     1 C1
CONECT      CL2    1 C9
CONECT      C9     3 CL2  C10  C8
CONECT      C10    3 C9   C5   H1
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   H3
CONECT      C6     3 C7   O23  C5
CONECT      O23    2 C6   C24
CONECT      C24    4 O23  H4   H5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C1   C4   C11  H9
CONECT      C11    4 C3   N12  H10  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C13  N62
CONECT      N62    3 N14  C63  C68
CONECT      C63    4 N62  H13  H14  H15
CONECT      C68    4 N62  H16  H17  H18
CONECT      C15    4 C13  N16  H19  H20
CONECT      N16    3 C1   C15  C17
CONECT      C17    4 N16  C19  H21  H22
CONECT      C19    3 C17  O30  N20
CONECT      O30    1 C19
CONECT      N20    3 C19  C21  H23
CONECT      C21    3 N20  C25  C29
CONECT      C25    3 C21  C26  H24
CONECT      C29    3 C21  C28  H25
CONECT      C28    3 C29  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  S31
CONECT      S31    4 C26  O32  O33  C72
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      C72    4 S31  H28  H29  H30
CONECT      H1     1 C10
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H13    1 C63
CONECT      H14    1 C63
CONECT      H15    1 C63
CONECT      H16    1 C68
CONECT      H17    1 C68
CONECT      H18    1 C68
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 N20
CONECT      H24    1 C25
CONECT      H25    1 C29
CONECT      H26    1 C28
CONECT      H27    1 C27
CONECT      H28    1 C72
CONECT      H29    1 C72
CONECT      H30    1 C72
CONECT      H12    1 N12
END   
HET    8VX             66
HETSYN     8VX 2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(
HETSYN   2 8VX dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1
HETSYN   3 8VX -yl]-N-(3-methylsulfonylphenyl)ethanamide
HETNAM     8VX (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydr
HETNAM   2 8VX azono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)ph
HETNAM   3 8VX enyl)acetamide
FORMUL      8VX    C24 H30 Cl1 N5 O5 S1

RESIDUE   8VY     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C3'
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C1'    4 C1   BR1  H5   H6
CONECT      C3'    4 C3   H7   H8   BR2
CONECT      BR1    1 C1'
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C1'
CONECT      H7     1 C3'
CONECT      H8     1 C3'
CONECT      BR2    1 C3'
END   
HET    8VY             18
HETSYN     8VY alpha,alpha'-dibromo-m-xylene
HETNAM     8VY 1,3-bis(bromomethyl)benzene
FORMUL      8VY    C8 H8 Br2

RESIDUE   8W0     63
CONECT      CAA    3 CAB  CAF  NAG
CONECT      CAB    3 CAA  CAC  CAJ
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  CAR
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAH    3 CAI  CAK  NAG
CONECT      CAI    3 CAH  CAJ  CAN
CONECT      CAJ    3 CAB  CAI  H4
CONECT      CAK    4 CAH  CAL  H5   H6
CONECT      CAL    4 CAK  CAM  CAO  H7
CONECT      CAM    4 CAL  CAN  H8   H9
CONECT      CAN    4 CAI  CAM  H10  H11
CONECT      CAO    4 CAL  NAP  H12  H13
CONECT      CAR    3 CAE  NAS  OAT
CONECT      CAU    4 CAV  NAS  H14  H15
CONECT      CAV    4 CAU  NAW  H16  H17
CONECT      CAX    4 CAY  NAW  H18  H19
CONECT      CAY    4 CAX  CAZ  NAS  H20
CONECT      CAZ    4 CAY  H21  H22  H23
CONECT      CBA    3 NAW  OBB  OBC
CONECT      CBD    4 CBE  OBC  H24  H25
CONECT      CBE    4 CBD  CBF  H26  H27
CONECT      CBF    4 CBE  H28  H29  H30
CONECT      NAG    2 CAA  CAH
CONECT      NAP    3 CAO  H31  H32
CONECT      NAS    3 CAR  CAU  CAY
CONECT      NAW    3 CAV  CAX  CBA
CONECT      OAT    1 CAR
CONECT      OBB    1 CBA
CONECT      OBC    2 CBA  CBD
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAX
CONECT      H19    1 CAX
CONECT      H20    1 CAY
CONECT      H21    1 CAZ
CONECT      H22    1 CAZ
CONECT      H23    1 CAZ
CONECT      H24    1 CBD
CONECT      H25    1 CBD
CONECT      H26    1 CBE
CONECT      H27    1 CBE
CONECT      H28    1 CBF
CONECT      H29    1 CBF
CONECT      H30    1 CBF
CONECT      H31    1 NAP
CONECT      H32    1 NAP
END   
HET    8W0             63
HETNAM     8W0 propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetr
HETNAM   2 8W0 ahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carb
HETNAM   3 8W0 oxylate
FORMUL      8W0    C24 H32 N4 O3

RESIDUE   8W1     22
CONECT      C4     3 C5   N1   H5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 C7   N2   O1
CONECT      C9     4 C5   F1   F2   F3
CONECT      N1     3 C4   C7   C3
CONECT      N2     3 C8   C2   H7
CONECT      C3     3 N1   C2   H4
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 N2   C3   C1
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      O1     1 C8
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 N2
CONECT      H4     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    8W1             22
HETNAM     8W1 (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-
HETNAM   2 8W1 1(2H)-one
FORMUL      8W1    C9 H7 F3 N2 O1

RESIDUE   8W2     47
CONECT      CAJ    3 CBA  CAV  H1
CONECT      CBA    3 CAJ  CAU  CAZ
CONECT      CAU    3 CBA  CL1  CAH
CONECT      CL1    1 CAU
CONECT      CAH    3 CAU  CAT  H2
CONECT      CAT    3 CAH  CL2  CAI
CONECT      CL2    1 CAT
CONECT      CAI    3 CAT  CAZ  H3
CONECT      CAZ    3 CBA  CAI  NAR
CONECT      NAR    3 CAZ  CAV  H4
CONECT      CAV    3 CAJ  NAR  CAN
CONECT      CAN    4 CAV  NAP  H5   H6
CONECT      NAP    3 CAN  CAL  H7
CONECT      CAL    4 NAP  CAK  H9   H10
CONECT      CAK    4 CAL  CAM  H11  H12
CONECT      CAM    4 CAK  NAQ  H13  H14
CONECT      NAQ    3 CAM  CAW  H15
CONECT      CAW    3 NAQ  NAS  NAO
CONECT      NAS    2 CAW  CAY
CONECT      CAY    3 NAS  CAF  CBB
CONECT      CAF    3 CAY  CAD  H16
CONECT      CAD    3 CAF  CAE  H17
CONECT      CAE    3 CAD  CAG  H18
CONECT      CAG    3 CAE  CBB  H19
CONECT      CBB    3 CAY  CAG  CAX
CONECT      CAX    3 CBB  OAA  NAO
CONECT      OAA    1 CAX
CONECT      NAO    3 CAW  CAX  H20
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 NAR
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 NAP
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 NAQ
CONECT      H16    1 CAF
CONECT      H17    1 CAD
CONECT      H18    1 CAE
CONECT      H19    1 CAG
CONECT      H20    1 NAO
END   
HET    8W2             47
HETNAM     8W2 2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]
HETNAM   2 8W2 propylamino]-3~{H}-quinazolin-4-one
FORMUL      8W2    C20 H19 Cl2 N5 O1

RESIDUE   8W3     74
CONECT      C1     3 O2   C3   N16
CONECT      O2     1 C1
CONECT      CL2    1 C9
CONECT      C9     3 CL2  C10  C8
CONECT      C10    3 C9   C5   H1
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   H3
CONECT      C6     3 C7   O23  C5
CONECT      O23    2 C6   C24
CONECT      C24    4 O23  H4   H5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C1   C4   C11  H9
CONECT      C11    4 C3   N12  H10  H31
CONECT      N12    3 C11  C13  H32
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C13  O62
CONECT      O62    2 N14  C63
CONECT      C63    3 O62  C68  C64
CONECT      C68    3 C63  C67  H11
CONECT      C67    3 C68  C66  H12
CONECT      C66    3 C67  C65  H13
CONECT      C65    3 C66  C64  H14
CONECT      C64    3 C63  C65  H15
CONECT      C15    4 C13  N16  H16  H17
CONECT      N16    3 C1   C15  C17
CONECT      C17    3 N16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H18
CONECT      C20    4 N19  C30  C21  H19
CONECT      C30    4 C20  C35  H20  H21
CONECT      C35    4 C30  H22  H23  H24
CONECT      C21    3 C20  C25  C29
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  N57  C27
CONECT      N57    3 C26  H26  H27
CONECT      C29    3 C21  C28  H28
CONECT      C28    3 C29  C27  H29
CONECT      C27    3 C26  C28  C31
CONECT      C31    3 C27  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H30
CONECT      H1     1 C10
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C11
CONECT      H11    1 C68
CONECT      H12    1 C67
CONECT      H13    1 C66
CONECT      H14    1 C65
CONECT      H15    1 C64
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 N19
CONECT      H19    1 C20
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C25
CONECT      H26    1 N57
CONECT      H27    1 N57
CONECT      H28    1 C29
CONECT      H29    1 C28
CONECT      H30    1 O33
CONECT      H31    1 C11
CONECT      H32    1 N12
END   
HET    8W3             74
HETSYN     8W3 2-azanyl-4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-
HETSYN   2 8W3 phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diaze
HETSYN   3 8W3 pan-1-yl] carbonylamino]propyl]benzoic acid
HETNAM     8W3 2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-
HETNAM   2 8W3 oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl
HETNAM   3 8W3 )benzoic acid
FORMUL      8W3    C30 H32 Cl1 N5 O6

RESIDUE   8W4     90
CONECT      C21    3 C20  C22 H211
CONECT      C23    3 C24  C22 H231
CONECT      C31    4 C30  N32 H311 H312
CONECT      C30    4 C31  N29 H302 H301
CONECT      C28    4 C26  N29  C40 H281
CONECT      C10    4 C11  C09 H102 H101
CONECT      C11    4 C10 H113 H112 H111
CONECT      C16    3 C15  N17  O42
CONECT      C15    3 C16  C14  C43
CONECT      C13    3 C12  C09  C14
CONECT      C12    3 C13  N07  C44
CONECT      C20    3 C21  C19  C25
CONECT      C19    4 C20  C18 H192 H191
CONECT      C18    4 C19  C26  N17 H181
CONECT      C24    3 C23  C25 H241
CONECT      C26    4 C28  C18  O27 H261
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N45  O47
CONECT      C03    4 S02  C04  C05  C06
CONECT      C04    4 C03 H043 H041 H042
CONECT      C05    4 C03 H051 H053 H052
CONECT      C06    4 C03  N07 H062 H061
CONECT      N07    3 C12  C06  C08
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C10  C13  C08
CONECT      C14    3 C15  C13 H141
CONECT      N17    3 C16  C18 H171
CONECT      C22    3 C21  C23 H221
CONECT      C25    3 C20  C24 H251
CONECT      O27    2 C26 H271
CONECT      N29    3 C30  C28 H291
CONECT      N32    3 C31  C33  C40
CONECT      C33    4 N32  C34 H332 H331
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C34  C38 H391
CONECT      C40    3 C28  N32  O41
CONECT      O41    1 C40
CONECT      O42    1 C16
CONECT      C43    3 C15  C44 H431
CONECT      C44    3 C12  C43  N45
CONECT      N45    3 S02  C44  C46
CONECT      C46    4 N45 H463 H462 H461
CONECT      O47    1 S02
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H281    1 C28
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H043    1 C04
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H053    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H141    1 C14
CONECT     H171    1 N17
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H271    1 O27
CONECT     H291    1 N29
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H431    1 C43
CONECT     H463    1 C46
CONECT     H462    1 C46
CONECT     H461    1 C46
END   
HET    8W4             90
HETNAM     8W4 N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydr
HETNAM   2 8W4 oxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-di
HETNAM   3 8W4 oxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[
HETNAM   4 8W4 3,4,5-hi]indole-9-carboxamide
FORMUL      8W4    C36 H43 N5 O5 S1

RESIDUE   8W5     65
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C7     4 C9   O6   C29  H8
CONECT      C9     4 C7   C10  H9   H10
CONECT      C10    4 C9   C12  C28  H11
CONECT      C12    4 C10  C14  C23  H12
CONECT      C14    4 C12  C15  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    3 C15  C22  C17
CONECT      C20    3 C21  C18  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    4 C16  C21  C23  C37
CONECT      C27    4 C25  C28  H19  H20
CONECT      C31    3 C33  C29  O32
CONECT      C33    4 C31  O34  H21  H22
CONECT      C35    4 C28  H23  H24  H25
CONECT      C4     4 C3   O6   O30  H26
CONECT      O6     2 C7   C4
CONECT      C17    3 C16  C18  H27
CONECT      C18    3 C20  C17  O19
CONECT      O19    1 C18
CONECT      C23    4 C12  C22  C25  H28
CONECT      C25    4 C27  C23  O36  H29
CONECT      C28    4 C10  C27  C35  C29
CONECT      C29    4 C7   C31  C28  O30
CONECT      O30    2 C4   C29
CONECT      O32    1 C31
CONECT      O34    2 C33  H30
CONECT      O36    2 C25  H31
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C4
CONECT      H27    1 C17
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 O34
CONECT      H31    1 O36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    8W5             65
HETNAM     8W5 (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{
HETNAM   2 8W5 R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-
HETNAM   3 8W5 propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13
HETNAM   4 8W5 ,18}]icosa-14,17-dien-16-one
FORMUL      8W5    C25 H34 O6

RESIDUE   8W6     68
CONECT      C1     3 O2   C3   N16
CONECT      O2     1 C1
CONECT      CL2    1 C9
CONECT      C9     3 CL2  C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C6   H2
CONECT      C6     3 C7   O23  C5
CONECT      O23    2 C6   C24
CONECT      C24    4 O23  H3   H4   H5
CONECT      C10    3 C9   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C1   C4   C11  H9
CONECT      C11    4 C3   N12  H10  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C13  O62
CONECT      O62    2 N14  C63
CONECT      C63    4 O62  C64  H13  H14
CONECT      C64    4 C63  H15  H16  H17
CONECT      C15    4 C13  N16  H18  H19
CONECT      N16    3 C1   C15  C17
CONECT      C17    3 N16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H20
CONECT      C20    4 N19  C30  C21  H21
CONECT      C30    4 C20  C35  H22  H23
CONECT      C35    4 C30  H24  H25  H26
CONECT      C21    3 C20  C29  C25
CONECT      C29    3 C21  C28  H27
CONECT      C28    3 C29  C27  H28
CONECT      C25    3 C21  C26  H29
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C28  C26  C31
CONECT      C31    3 C27  O33  O32
CONECT      O33    1 C31
CONECT      O32    2 C31  H31
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C10
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C63
CONECT      H14    1 C63
CONECT      H15    1 C64
CONECT      H16    1 C64
CONECT      H17    1 C64
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 N19
CONECT      H21    1 C20
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C35
CONECT      H27    1 C29
CONECT      H28    1 C28
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 O32
END   
HET    8W6             68
HETSYN     8W6 4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)me
HETSYN   2 8W6 thyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]c
HETSYN   3 8W6 arbonylamino]propyl]benzoic acid
HETNAM     8W6 4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyi
HETNAM   2 8W6 mino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic 
HETNAM   3 8W6 acid
FORMUL      8W6    C26 H31 Cl1 N4 O6

RESIDUE   8W7     60
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   O4
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      N1     3 C7   C8   C9
CONECT      N2     3 C12  C13  H4
CONECT      N3     3 C22  C25  C21
CONECT      O1     1 C8
CONECT      C7     4 C6   N1   H6   H7
CONECT      C8     3 C5   N1   O1
CONECT      C9     4 N1   C10  C13  H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 N2   C11  O3
CONECT      C13    3 N2   C9   O2
CONECT      C14    4 C15  O4   H13  H14
CONECT      C15    3 C14  C17  C16
CONECT      O2     1 C13
CONECT      C22    4 N3   C23  H15  H16
CONECT      C23    4 C22  O5   H17  H18
CONECT      O5     2 C23  C24
CONECT      C24    4 O5   C25  H19  H20
CONECT      C25    4 N3   C24  H21  H22
CONECT      C21    4 N3   C20  H23  H24
CONECT      C20    3 C21  C19  C18
CONECT      C19    3 C20  C17  H25
CONECT      C17    3 C15  C19  H26
CONECT      C18    3 C20  C16  H27
CONECT      C16    3 C15  C18  H28
CONECT      O4     2 C3   C14
CONECT      O3     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C19
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C16
END   
HET    8W7             60
HETNAM     8W7 (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1
HETNAM   2 8W7 -oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
FORMUL      8W7    C25 H27 N3 O5

RESIDUE   8W8     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C14  H2
CONECT      C3     3 C7   C15  H3
CONECT      C7     3 C3   C17  H4
CONECT      C8     3 C19  C4   H5
CONECT      C9     3 C19  C5   H6
CONECT      C10    3 C13  C17  H7
CONECT      C11    3 C14  C18  H8
CONECT      C12    3 C13  N26  H9
CONECT      C13    3 C10  C12  C15
CONECT      C14    3 C2   C11  C23
CONECT      C15    3 C3   C13  N27
CONECT      C16    3 C4   C5   N27
CONECT      C19    3 C8   C9   F32
CONECT      C20    3 C25  N28  O29
CONECT      C21    4 C24  H10  H11  H12
CONECT      C22    4 O30  H13  H14  H15
CONECT      C24    4 C21  C23  N28  H16
CONECT      N26    2 C12  N27
CONECT      C4     3 C8   C16  H17
CONECT      C5     3 C9   C16  H18
CONECT      C6     3 C1   C18  H19
CONECT      C17    3 C7   C10  O31
CONECT      C18    3 C11  C6   O30
CONECT      C23    4 C14  C24  O31  H20
CONECT      C25    4 C20  F33  F34  F35
CONECT      N27    3 C15  C16  N26
CONECT      N28    3 C20  C24  H21
CONECT      O29    1 C20
CONECT      O30    2 C22  C18
CONECT      O31    2 C17  C23
CONECT      F32    1 C19
CONECT      F33    1 C25
CONECT      F34    1 C25
CONECT      F35    1 C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 C23
CONECT      H21    1 N28
END   
HET    8W8             56
HETNAM     8W8 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluor
HETNAM   2 8W8 ophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl
HETNAM   3 8W8 ]ethanamide
FORMUL      8W8    C25 H21 F4 N3 O3

RESIDUE   8W9     27
CONECT      C4     3 C5   C8   N2
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C12  H1
CONECT      C11    3 C8   C12  C15
CONECT      C8     3 C4   C11  H2
CONECT      C9     4 N2   H3   H4   H5
CONECT      C10    4 N3   H6   H7   H8
CONECT      C12    3 C6   C11  H9
CONECT      N2     3 C4   C9   C1
CONECT      N3     3 C5   C10  C1
CONECT      C1     3 N2   N3   O7
CONECT      O7     1 C1
CONECT      C15    4 C11  N14  H10  H11
CONECT      N14    3 C15  H12  H13
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N14
CONECT      H13    1 N14
END   
HET    8W9             27
HETNAM     8W9 5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one
FORMUL      8W9    C10 H13 N3 O1

RESIDUE   8WA     46
CONECT      CL2    1 C16
CONECT      C16    3 CL2  C15  N4
CONECT      C15    3 C16  C14  H1
CONECT      C14    3 C15  C13  H2
CONECT      N4     2 C16  C17
CONECT      C17    3 N4   C13  N5
CONECT      C13    3 C14  C17  N3
CONECT      N3     3 C13  C12  H3
CONECT      N5     2 C17  C12
CONECT      C12    3 N3   N5   N
CONECT      N      3 C12  C    C1
CONECT      C      4 N    H5   H6   H7
CONECT      C1     4 N    C2   H8   H9
CONECT      C2     4 C1   N1   H10  H11
CONECT      N1     3 C2   C3   H12
CONECT      C3     4 N1   C11  C4   H14
CONECT      C11    3 C3   C6   C10
CONECT      C6     3 C11  N2   C7
CONECT      N2     3 C6   C5   H15
CONECT      C5     4 N2   C4   H16  H17
CONECT      C4     4 C3   C5   H18  H19
CONECT      C10    3 C11  C9   H20
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C8     3 C9   C7   H21
CONECT      C7     3 C6   C8   CL
CONECT      CL     1 C7
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 N3
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 N1
CONECT      H14    1 C3
CONECT      H15    1 N2
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C10
CONECT      H21    1 C8
END   
HET    8WA             46
HETNAM     8WA N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R
HETNAM   2 8WA )-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-me
HETNAM   3 8WA thylethane-1,2-diamine
FORMUL      8WA    C18 H19 Cl3 N6

RESIDUE   8WB     40
CONECT      CAV    4 OAU  H1   H2   H3
CONECT      OAU    2 CAV  CAD
CONECT      CAD    3 OAU  CAC  CAE
CONECT      CAC    3 CAD  OAS  CAB
CONECT      OAS    2 CAC  CAT
CONECT      CAT    4 OAS  H4   H5   H6
CONECT      CAB    3 CAC  OAQ  CAA
CONECT      OAQ    2 CAB  CAR
CONECT      CAR    4 OAQ  H7   H8   H9
CONECT      CAA    3 CAB  CAF  H10
CONECT      CAF    3 CAA  CAE  H11
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAG    3 CAE  CAH  CAM
CONECT      CAH    3 CAG  CAI  H12
CONECT      CAI    3 CAH  CAJ  H13
CONECT      CAJ    3 CAI  OAO  CAK
CONECT      OAO    2 CAJ  CAP
CONECT      CAP    4 OAO  H14  H15  H16
CONECT      CAK    3 CAJ  OAN  CAL
CONECT      OAN    1 CAK
CONECT      CAL    3 CAK  CAM  H17
CONECT      CAM    3 CAG  CAL  H18
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAA
CONECT      H11    1 CAF
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAL
CONECT      H18    1 CAM
END   
HET    8WB             40
HETNAM     8WB 2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-tr
HETNAM   2 8WB ien-1-one
FORMUL      8WB    C17 H18 O5

RESIDUE   8WC     54
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C3
CONECT      N1     3 C21  C22  H3
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   C16
CONECT      N2     2 C7   C24
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    2 C12  N
CONECT      C14    3 C12  C15  H7
CONECT      C15    3 C9   C14  H8
CONECT      N      1 C13
CONECT      C      4 C1   H9   H10  H11
CONECT      O      2 C17  C18
CONECT      C1     3 C4   C    C2
CONECT      C16    3 C8   C17  H12
CONECT      C17    3 O    C16  C24
CONECT      C18    4 O    C19  H13  H14
CONECT      C19    4 C18  C20  C23  H15
CONECT      C2     3 C1   C3   H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 N1   C20  H19  H20
CONECT      C22    4 N1   C23  H21  H22
CONECT      C23    4 C19  C22  H23  H24
CONECT      C24    3 N2   C17  H25
CONECT      C3     3 C6   C2   H26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C2
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C3
END   
HET    8WC             54
HETNAM     8WC 4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-
HETNAM   2 8WC 3-yl]benzenecarbonitrile
FORMUL      8WC    C25 H25 N3 O1

RESIDUE   8WD     59
CONECT      N01    3 C04  H1   H2
CONECT      C04    4 N01  C06  C17  H4
CONECT      C06    4 C04  C09  H5   H6
CONECT      C09    4 C06  C12  H7   H8
CONECT      C12    4 C09  C14  S20  H9
CONECT      C14    4 C12  C17  H10  H11
CONECT      C17    4 C04  C14  H12  H13
CONECT      S20    4 C12  O21  O22  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N23    3 S20  C24  C32
CONECT      C24    4 N23  C26  C39  H14
CONECT      C26    4 C24  C29  H15  H16
CONECT      C29    4 C26  C32  H17  H18
CONECT      C32    4 N23  C29  C34  H19
CONECT      C34    4 C32  C37  H20  H21
CONECT      C37    4 C34  C39  N42  H22
CONECT      C39    4 C24  C37  H23  H24
CONECT      N42    3 C37  C44  H25
CONECT      C44    3 N42  O45  C46
CONECT      O45    1 C44
CONECT      C46    3 C44  N47  C50
CONECT      N47    2 C46  O48
CONECT      O48    2 N47  C49
CONECT      C49    3 O48  C50  C52
CONECT      C50    3 C46  C49  H26
CONECT      C52    4 C49  C54  C57  H27
CONECT      C54    4 C52  C57  H28  H29
CONECT      C57    4 C52  C54  H30  H31
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C37
CONECT      H23    1 C39
CONECT      H24    1 C39
CONECT      H25    1 N42
CONECT      H26    1 C50
CONECT      H27    1 C52
CONECT      H28    1 C54
CONECT      H29    1 C54
CONECT      H30    1 C57
CONECT      H31    1 C57
END   
HET    8WD             59
HETNAM     8WD N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-aza
HETNAM   2 8WD bicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-c
HETNAM   3 8WD arboxamide
FORMUL      8WD    C20 H30 N4 O4 S1

RESIDUE   8WE     81
CONECT      C1     3 O1   C2   O19
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H1
CONECT      C3     4 C2   C4   H31  H2
CONECT      C4     4 C3   C5   H41  H3
CONECT      C5     4 C4   C21  C6   H4
CONECT      C21    4 C5  H211 H213 H212
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H5
CONECT      C10    4 C9   C11 H162 H102
CONECT      C11    4 C10  C12  O11 H141
CONECT      C12    4 C11  C13 H142 H151
CONECT      C13    4 C12  C22  C14  H6
CONECT      C22    4 C13 H223  H7  H222
CONECT      C14    4 C13  C15 H121 H122
CONECT      C15    4 C14  O11  C16 H111
CONECT      O11    2 C11  C15
CONECT      C16    3 C15  C17 H101
CONECT      C17    3 C16  C23  C18
CONECT      C23    4 C17 H231 H232 H233
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  O19  C20 H191
CONECT      O19    2 C1   C19
CONECT      C20    4 C19  O20  N20 H201
CONECT      O20    2 C20 H202
CONECT      N20    3 C20  C1' H203
CONECT      C1'    3 N20  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  H8
CONECT      C6'    4 C5'  H9   H10  H11
CONECT      H21    1 C2
CONECT      H1     1 C2
CONECT      H31    1 C3
CONECT      H2     1 C3
CONECT      H41    1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H5     1 C9
CONECT     H162    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C11
CONECT     H142    1 C12
CONECT     H151    1 C12
CONECT      H6     1 C13
CONECT     H223    1 C22
CONECT      H7     1 C22
CONECT     H222    1 C22
CONECT     H121    1 C14
CONECT     H122    1 C14
CONECT     H111    1 C15
CONECT     H101    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 O20
CONECT     H203    1 N20
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 C6'
END   
HET    8WE             81
HETNAM     8WE (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S}
HETNAM   2 8WE ,11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxida
HETNAM   3 8WE nylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]me
HETNAM   4 8WE thyl]hexa-2,4-dienamide
FORMUL      8WE    C29 H45 N1 O6

RESIDUE   8WF     55
CONECT      C1     3 O1   C2   C10
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   C11
CONECT      N1     3 C3   O4   C5
CONECT      O4     1 N1
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C13  H8   H9
CONECT      C12    4 C13  C14  H10  H11
CONECT      C13    4 C11  C12  H12  H13
CONECT      C14    4 C12  C15  H14  H15
CONECT      C15    4 C14  C16  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 C16  H20  H21  C4
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      C4     4 C17  C18  H22  H23
CONECT      C18    4 C4   C19  H24  H25
CONECT      C19    4 C18  C20  H26  H27
CONECT      C20    4 C19  C21  H28  H29
CONECT      C21    4 C20  H30  H31  H32
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
END   
HET    8WF             55
HETSYN     8WF 2-dodecyl -4-HYDROXY QUINOLINE N-OXIDE
HETNAM     8WF 2-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol
FORMUL      8WF    C21 H31 N1 O2

RESIDUE   8WG     51
CONECT      C2     3 C3   CL1  C29
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C28
CONECT      C6     4 C5   N7   H3   H4
CONECT      C8     3 N7   C9   H5
CONECT      CL1    1 C2
CONECT      N7     3 C6   C8   N27
CONECT      C9     3 C8   C10  C26
CONECT      C10    4 C9   N11  H6   H7
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 N11  C13  H9   H10
CONECT      C13    4 C12  C14  N15  H11
CONECT      C14    4 N11  C13  H12  H13
CONECT      N15    3 C13  C16  H14
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  N22
CONECT      C19    3 C18  N20  H15
CONECT      N20    3 C19  N21  C23
CONECT      N21    2 N20  N22
CONECT      N22    2 C18  N21
CONECT      C23    4 N20  C24  C25  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C23  C24  H19  H20
CONECT      C26    3 C9   N27  H21
CONECT      N27    2 N7   C26
CONECT      C28    3 C5   C29  H22
CONECT      C29    3 C2   C28  H23
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 N15
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C29
END   
HET    8WG             51
HETNAM     8WG N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methy
HETNAM   2 8WG l)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carb
HETNAM   3 8WG oxamide
FORMUL      8WG    C20 H22 Cl1 N7 O1

RESIDUE   8WH     53
CONECT      OAX    2 CBB  H1
CONECT      CBB    3 OAX  OBC  CBA
CONECT      OBC    1 CBB
CONECT      CBA    3 CBB  CAZ  CBF
CONECT      CAZ    3 CBA  CAY  H2
CONECT      CBF    3 CBA  CBE  H3
CONECT      CBE    3 CBF  CBD  H4
CONECT      CBD    3 CBE  CAY  H5
CONECT      CAY    3 CAZ  CBD  CAW
CONECT      CAW    4 CAY  NAV  H6   H7
CONECT      NAV    3 CAW  CAU  NAR
CONECT      CAU    3 NAV  CAP  H8
CONECT      NAR    2 NAV  NAQ
CONECT      NAQ    2 NAR  CAP
CONECT      CAP    3 CAU  NAQ  CAO
CONECT      CAO    3 CAP  CAM  CAT
CONECT      CAM    3 CAO  NAK  CAL
CONECT      NAK    2 CAM  CAH
CONECT      CAT    3 CAO  CAS  H9
CONECT      CAS    3 CAT  CAN  H10
CONECT      CAN    3 CAS  CAL  H11
CONECT      CAL    3 CAM  CAN  CAJ
CONECT      CAJ    3 CAL  OAI  CAG
CONECT      OAI    1 CAJ
CONECT      CAG    4 CAJ  CAH  H12  H13
CONECT      CAH    3 NAK  CAG  NAE
CONECT      NAE    3 CAH  CAF  CAD
CONECT      CAF    4 NAE  CAC  H14  H15
CONECT      CAC    4 CAF  OAB  H16  H17
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB  CAD  H18  H19
CONECT      CAD    4 NAE  CAA  H20  H21
CONECT      H1     1 OAX
CONECT      H2     1 CAZ
CONECT      H3     1 CBF
CONECT      H4     1 CBE
CONECT      H5     1 CBD
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAU
CONECT      H9     1 CAT
CONECT      H10    1 CAS
CONECT      H11    1 CAN
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAF
CONECT      H15    1 CAF
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAD
CONECT      H21    1 CAD
END   
HET    8WH             53
HETNAM     8WH 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-
HETNAM   2 8WH 8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
FORMUL      8WH    C23 H21 N5 O4

RESIDUE   8WJ     60
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   N5   S8
CONECT      C6     3 C7   N5   H2
CONECT      C7     3 C6   S8   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C15    4 C14  C16  H6   H7
CONECT      C17    4 C12  C16  H8   H9
CONECT      C20    3 C21  C19  H10
CONECT      C21    3 C20  C22  S25
CONECT      C22    3 C21  C23  H11
CONECT      C28    4 S25  C29  C32  H12
CONECT      O1     1 C2
CONECT      C2     3 N3   O1   C9
CONECT      N5     2 C4   C6
CONECT      S8     2 C4   C7
CONECT      C9     4 C2   C11  N18  H13
CONECT      C11    4 C9   C12  H14  H15
CONECT      C12    4 C13  C17  C11  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      N18    3 C9   C19  C23
CONECT      C19    3 C20  N18  H21
CONECT      C23    3 C22  N18  O24
CONECT      O24    1 C23
CONECT      S25    4 C21  C28  O27  O26
CONECT      O27    1 S25
CONECT      O26    1 S25
CONECT      C29    4 C28  C30  H22  H23
CONECT      C30    4 C29  C31  H24  H25
CONECT      C31    4 C30  C32  H26  H27
CONECT      C32    4 C28  C31  H28  H29
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C28
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
END   
HET    8WJ             60
HETNAM     8WJ (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyrid
HETNAM   2 8WJ in-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide
FORMUL      8WJ    C22 H29 N3 O4 S2

RESIDUE   8WK     61
CONECT      CAJ    3 CAH  CBB  H1
CONECT      CAH    3 CAJ  CAZ  H2
CONECT      CAZ    3 CAH  FAD  CAI
CONECT      FAD    1 CAZ
CONECT      CAI    3 CAZ  CAK  H3
CONECT      CAK    3 CAI  CBB  H4
CONECT      CBB    3 CAJ  CAK  NBJ
CONECT      NBJ    3 CBB  NAW  CBE
CONECT      NAW    2 NBJ  CAN
CONECT      CAN    3 NAW  CBD  H5
CONECT      CBD    3 CAN  CBC  CBE
CONECT      CBC    3 CBD  OAB  NBH
CONECT      OAB    1 CBC
CONECT      CBE    3 NBJ  CBD  NAV
CONECT      NAV    2 CBE  CAO
CONECT      CAO    3 NAV  NBH  H6
CONECT      NBH    3 CBC  CAO  CAU
CONECT      CAU    4 NBH  CBK  H7   H8
CONECT      CBK    4 CAU  CAR  OAC  CAS
CONECT      CAR    4 CBK  CAP  H9   H10
CONECT      CAP    4 CAR  NBG  H11  H12
CONECT      OAC    2 CBK  H13
CONECT      CAS    4 CBK  CAQ  H14  H15
CONECT      CAQ    4 CAS  NBG  H16  H17
CONECT      NBG    3 CAP  CAQ  CAY
CONECT      CAY    3 NBG  OAA  CAT
CONECT      OAA    1 CAY
CONECT      CAT    4 CAY  CBL  H18  H19
CONECT      CBL    4 CAT  CBF  NBI  H20
CONECT      CBF    4 CBL  FAF  FAG  H21
CONECT      FAF    1 CBF
CONECT      FAG    1 CBF
CONECT      NBI    3 CBL  NAX  CAM
CONECT      NAX    2 NBI  CBA
CONECT      CBA    3 NAX  FAE  CAL
CONECT      FAE    1 CBA
CONECT      CAL    3 CBA  CAM  H22
CONECT      CAM    3 NBI  CAL  H23
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 OAC
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CBL
CONECT      H21    1 CBF
CONECT      H22    1 CAL
CONECT      H23    1 CAM
END   
HET    8WK             61
HETNAM     8WK 5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol
HETNAM   2 8WK -1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-
HETNAM   3 8WK fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      8WK    C24 H23 F4 N7 O3

RESIDUE   8WL     59
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     3 C2   N5   N35
CONECT      C7     3 C8   N35  O6
CONECT      C8     4 C7   C9   C34  H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   N11  H11  H12
CONECT      C12    3 C29  N11  N13
CONECT      C14    3 N13  N15  H13
CONECT      C16    3 C29  N15  N17
CONECT      C18    3 C19  C27  N17
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C26  S22
CONECT      C23    4 S22  H16  H17  H18
CONECT      C26    3 C21  C27  H19
CONECT      C27    3 C18  C26  F28
CONECT      C29    3 C12  C16  N30
CONECT      C33    4 C34  N11  H20  H21
CONECT      C34    4 C8   C33  H22  H23
CONECT      F28    1 C27
CONECT      N5     2 C4   O6
CONECT      N11    3 C10  C12  C33
CONECT      N13    2 C12  C14
CONECT      N15    2 C14  C16
CONECT      N17    3 C16  C18  H24
CONECT      N30    3 C29  O31  O32
CONECT      N35    2 C4   C7
CONECT      O6     2 C7   N5
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      O31    1 N30
CONECT      O32    1 N30
CONECT      S22    4 C21  C23  O24  O25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C26
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 N17
END   
HET    8WL             59
HETSYN     8WL AR231453
HETNAM     8WL N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3
HETNAM   2 8WL -propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimi
HETNAM   3 8WL din-4-amine
FORMUL      8WL    C21 H24 F N7 O5 S

RESIDUE   8WM     55
CONECT      C5     3 N4   N6   S33
CONECT      C7     3 N6   O8   C9
CONECT      C13    4 C12  C14  H1   H2
CONECT      C17    4 C12  C16  H3   H4
CONECT      C20    3 C21  N19  H5
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  S27
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C21  N18  C25
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   S33
CONECT      C3     3 C2   N4   H7
CONECT      N4     2 C5   C3
CONECT      N6     3 C5   C7   H8
CONECT      O8     1 C7
CONECT      C9     4 C7   C11  N18  H9
CONECT      C11    4 C9   C12  H10  H11
CONECT      C12    4 C13  C17  C11  H12
CONECT      C14    4 C13  O15  H13  H14
CONECT      O15    2 C14  C16
CONECT      C16    4 C17  O15  H15  H16
CONECT      N18    3 C26  C9   N19
CONECT      N19    2 C20  N18
CONECT      C23    3 C22  C24  H17
CONECT      C25    3 C24  C26  H18
CONECT      S27    4 C22  O28  O29  C30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    4 S27  C31  C32  H19
CONECT      C31    4 C30  C32  H20  H21
CONECT      C32    4 C30  C31  H22  H23
CONECT      S33    2 C5   C2
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C3
CONECT      H8     1 N6
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    8WM             55
HETNAM     8WM (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-f
HETNAM   2 8WM luoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
FORMUL      8WM    C21 H23 F1 N4 O4 S2

RESIDUE   8WN     69
CONECT      OAD    1 CBF
CONECT      CBF    3 OAD  CBG  NBK
CONECT      CBG    3 CBF  CAP  CBH
CONECT      CAP    3 CBG  NAY  H1
CONECT      NAY    2 CAP  NBJ
CONECT      NBJ    3 NAY  CAB  CBH
CONECT      CAB    4 NBJ  H2   H3   H4
CONECT      CBH    3 CBG  NBJ  NAX
CONECT      NAX    2 CBH  CAQ
CONECT      CAQ    3 NAX  NBK  H5
CONECT      NBK    3 CBF  CAQ  CAW
CONECT      CAW    4 NBK  CBL  H6   H7
CONECT      CBL    4 CAW  CAV  OAG  CAU
CONECT      CAV    4 CBL  CAT  H8   H9
CONECT      CAT    4 CAV  NBI  H10  H11
CONECT      OAG    2 CBL  H12
CONECT      CAU    4 CBL  CAS  H13  H14
CONECT      CAS    4 CAU  NBI  H15  H16
CONECT      NBI    3 CAT  CAS  CBA
CONECT      CBA    3 NBI  OAC  CBB
CONECT      OAC    1 CBA
CONECT      CBB    3 CBA  CAL  CAK
CONECT      CAL    3 CBB  CAO  H17
CONECT      CAO    3 CAL  CBC  H18
CONECT      CAK    3 CBB  CAN  H19
CONECT      CAN    3 CAK  CBC  H20
CONECT      CBC    3 CAO  CAN  CBE
CONECT      CBE    3 CBC  CAM  CBD
CONECT      CAM    3 CBE  CAI  H21
CONECT      CAI    3 CAM  CAH  H22
CONECT      CAH    3 CAI  CAJ  H23
CONECT      CAJ    3 CAH  CBD  H24
CONECT      CBD    3 CBE  CAJ  NAZ
CONECT      NAZ    3 CBD  SBM  H25
CONECT      SBM    4 NAZ  OAE  OAF  CAR
CONECT      OAE    1 SBM
CONECT      OAF    1 SBM
CONECT      CAR    4 SBM  CAA  H26  H27
CONECT      CAA    4 CAR  H28  H29  H30
CONECT      H1     1 CAP
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAQ
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 OAG
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAL
CONECT      H18    1 CAO
CONECT      H19    1 CAK
CONECT      H20    1 CAN
CONECT      H21    1 CAM
CONECT      H22    1 CAI
CONECT      H23    1 CAH
CONECT      H24    1 CAJ
CONECT      H25    1 NAZ
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
END   
HET    8WN             69
HETNAM     8WN ~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d
HETNAM   2 8WN ]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbo
HETNAM   3 8WN nylphenyl]phenyl]ethanesulfonamide
FORMUL      8WN    C27 H30 N6 O5 S1

RESIDUE   8WO     24
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C1   H2
CONECT      C2     4 C3   N1   H3   H12
CONECT      C3     3 C4   C2   C6
CONECT      C1     3 C5   N1   O2
CONECT      C6     3 C3   N2   O1
CONECT      C8     4 N1   H4   H5   H6
CONECT      C7     4 O2   H7   H8   H9
CONECT      N1     3 C2   C1   C8
CONECT      N2     3 C6   H10  H11
CONECT      O1     1 C6
CONECT      O2     2 C1   C7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 C2
END   
HET    8WO             24
HETNAM     8WO 6-methoxy-1-methyl-2H-pyridine-3-carboxamide
FORMUL      8WO    C8 H12 N2 O2

RESIDUE   8WP     25
CONECT      C1     4 C    C2   H3   H2
CONECT      N2     2 C4   N1
CONECT      N3     3 C7   C2   H6
CONECT      C4     3 N2   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     3 N3   C6   O1
CONECT      C8     4 C4   F    F1   F2
CONECT      N      3 C    H1   H
CONECT      C      3 C1   N    O
CONECT      O      1 C
CONECT      C2     3 C1   N3   C3
CONECT      C3     3 C2   N1   H4
CONECT      F      1 C8
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      N1     3 N2   C6   C3
CONECT      O1     1 C7
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H6     1 N3
CONECT      H5     1 C5
CONECT      H1     1 N
CONECT      H      1 N
CONECT      H4     1 C3
END   
HET    8WP             25
HETNAM     8WP 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1
HETNAM   2 8WP ,5-a]pyrazin-6-yl]acetamide
FORMUL      8WP    C9 H7 F3 N4 O2

RESIDUE   8WQ     23
CONECT      C3     4 C7   N1   H4   H3
CONECT      C2     4 C1   C4   N1   H2
CONECT      C1     4 C2   C7   C5   H1
CONECT      C6     3 C5   O4   O5
CONECT      C7     4 C3   C1   O6   H7
CONECT      C5     3 C1   C6   O3
CONECT      C4     3 C2   O1   O2
CONECT      O1     2 C4   H9
CONECT      O2     1 C4
CONECT      N1     3 C3   C2   H5
CONECT      O3     1 C5
CONECT      O4     2 C6   H10
CONECT      O5     1 C6
CONECT      O6     2 C7   H8
CONECT      H4     1 C3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H9     1 O1
CONECT      H5     1 N1
CONECT      H10    1 O4
CONECT      H8     1 O6
END   
HET    8WQ             23
HETNAM     8WQ (2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrr
HETNAM   2 8WQ olidine-2-carboxylic acid
FORMUL      8WQ    C7 H9 N1 O6

RESIDUE   8WR     57
CONECT      CAA    4 CBH  H1   H2   H3
CONECT      CAB    4 CBH  H4   H5   H6
CONECT      CAC    4 CBH  H7   H8   H9
CONECT      CAH    3 CAY  CBF  H10
CONECT      CAI    3 CAZ  CBG  H12
CONECT      CAJ    3 CAL  CAM  H14
CONECT      CAK    3 NAS  NAT  H15
CONECT      CAL    3 CAJ  CAY  H16
CONECT      CAM    3 CAJ  CBB  H17
CONECT      CAN    3 CAP  CAX  H18
CONECT      CAO    3 CAQ  CAX  H19
CONECT      CAP    3 CAN  CBA  H20
CONECT      CAQ    3 CAO  CBA  H21
CONECT      CAR    3 CAY  CBB  H22
CONECT      CAW    3 OAD  CBA  CBB
CONECT      CAX    3 CAN  CAO  H23
CONECT      CAY    3 CAH  CAL  CAR
CONECT      CAZ    3 CAI  NAS  CBC
CONECT      NAS    3 CAK  CAZ  H24
CONECT      NAT    2 CAK  CBC
CONECT      NAU    3 CBE  CBF  H11
CONECT      NAV    3 CBD  CBG  H13
CONECT      OAD    1 CAW
CONECT      OAE    1 CBD
CONECT      OAF    1 CBE
CONECT      CBA    3 CAP  CAQ  CAW
CONECT      CBB    3 CAM  CAR  CAW
CONECT      CBC    3 CAZ  NAT  CBH
CONECT      CBD    3 NAV  OAE  CBF
CONECT      CBE    3 NAU  OAF  CBG
CONECT      CBF    3 CAH  NAU  CBD
CONECT      CBG    3 CAI  NAV  CBE
CONECT      CBH    4 CAA  CAB  CAC  CBC
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAH
CONECT      H12    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAQ
CONECT      H22    1 CAR
CONECT      H23    1 CAX
CONECT      H24    1 NAS
CONECT      H11    1 NAU
CONECT      H13    1 NAV
END   
HET    8WR             57
HETNAM     8WR (3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-
HETNAM   2 8WR 6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5
HETNAM   3 8WR -dione
FORMUL      8WR    C26 H24 N4 O3

RESIDUE   8WS     38
CONECT      C1     4 C10  H1   H1A  H1B
CONECT      N1     3 C03  C10  HN1
CONECT      O1     1 C10
CONECT      C01    4 N01  H01 H01A H01B
CONECT      N01    3 C01  C02 HN01
CONECT      O01    1 C02
CONECT      C02    3 N01  O01  C03
CONECT      N02    3 C07  C08 HN02
CONECT      O02    1 C08
CONECT      C03    4 N1   C02  C04  H03
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 N02  C06  H07 H07A
CONECT      C08    3 N02  O02  C09
CONECT      C09    4 C08  H09 H09A H09B
CONECT      C10    3 C1   N1   O1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
END   
HET    8WS             38
HETNAM     8WS (2S)-2,6-diacetamido-N-methyl-hexanamide
FORMUL      8WS    C11 H21 N3 O3

RESIDUE   8WT     19
CONECT      C4     3 N2   C3   N3
CONECT      C5     3 N3   N4   H1
CONECT      C6     3 C3   N4   N5
CONECT      N1     3 C3   C2   H2
CONECT      N2     3 C4   H3   H4
CONECT      C3     3 C4   C6   N1
CONECT      N3     2 C4   C5
CONECT      C1     4 S1   H5   H6   H7
CONECT      S1     2 C1   C2
CONECT      C2     3 N1   S1   N5
CONECT      N4     2 C5   C6
CONECT      N5     2 C6   C2
CONECT      H1     1 C5
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
END   
HET    8WT             19
HETNAM     8WT 8-methylsulfanyl-7~{H}-purin-6-amine
FORMUL      8WT    C6 H7 N5 S1

RESIDUE   8WU     49
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C26
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C25
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  O10  C11
CONECT      O10    1 C09
CONECT      C11    3 C09  C12  C24
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  H10  H11  H12
CONECT      C17    3 C14  C18  C24
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    4 C19  C21  C22  O23
CONECT      C21    4 C20  H15  H16  H17
CONECT      C22    4 C20  H18  H19  H20
CONECT      O23    2 C20  C24
CONECT      C24    3 C11  C17  O23
CONECT      C25    3 C06  C26  H21
CONECT      C26    3 C03  C25  O27
CONECT      O27    2 C26  H22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C25
CONECT      H22    1 O27
END   
HET    8WU             49
HETNAM     8WU (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methox
HETNAM   2 8WU y-3-oxidanyl-phenyl)prop-2-en-1-one
FORMUL      8WU    C22 H22 O5

RESIDUE   8WV     23
CONECT      C10    4 C09  H1   H2   H3
CONECT      C11    3OS02  C04  C08
CONECT      C01    4 C07  H5   H6   H7
CONECT     CL03    1OS02
CONECT      C04    3 C11 OS02  C07
CONECT      C05    3OS02  C06  C08
CONECT      C06    3OS02  C05  C07
CONECT      C07    4 C01 OS02  C04  C06
CONECT      C08    4 C11 OS02  C05  C09
CONECT      C09    4 C10  C08  C12  H11
CONECT      C12    4 C09  H12  H13  H14
CONECT     CL13    1OS02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
END   
HET    8WV             23
HETNAM     8WV dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benz
HETNAM   2 8WV ene-1,2,4,5-tetrayl]osmium
FORMUL      8WV    C10 H10 Cl2 Os1

RESIDUE   8WW     32
CONECT      N1     3 C1   H1   H2
CONECT      N3     3 C11  C12  H3
CONECT      C4     4 C5   C3   H4   H5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H9
CONECT      C13    3 C11  N4   N5
CONECT      C1     3 N1   N2   N5
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   S1   C11
CONECT      S1     2 C2   C3
CONECT      C3     4 C4   S1   H10  H11
CONECT      C9     3 C8   C10  H12
CONECT      C11    3 N3   C13  C2
CONECT      C12    3 N3   N4   H13
CONECT      N4     2 C13  C12
CONECT      N5     2 C13  C1
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C12
END   
HET    8WW             32
HETNAM     8WW 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
FORMUL      8WW    C13 H13 N5 S1

RESIDUE   8WX     36
CONECT      C10    4 C18  C5   H1   H2
CONECT      C11    3 C12  C8   H3
CONECT      C12    3 C11  C9   H4
CONECT      C13    4 C7   H5   H6   H7
CONECT      C14    4 C15  O1   H8   H9
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C19  H10
CONECT      C17    3 C15  C20  H11
CONECT      C18    2 C10  N4
CONECT      C19    3 C16  C21  H14
CONECT      C20    3 C17  C21  H15
CONECT      C21    3 C19  C20  H16
CONECT      C5     3 C10  C7   N2
CONECT      C6     3 C8   N2   N3
CONECT      C7     3 C13  C5   N3
CONECT      C8     3 C11  C6   O1
CONECT      C9     3 C12  N2   H17
CONECT      N2     3 C5   C6   C9
CONECT      N3     2 C6   C7
CONECT      N4     1 C18
CONECT      O1     2 C14  C8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C9
END   
HET    8WX             36
HETNAM     8WX 2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)
HETNAM   2 8WX ethanenitrile
FORMUL      8WX    C17 H15 N3 O1

RESIDUE   8WY     24
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAG  H6   H7
CONECT      CAG    4 CB   CAH  H8   H9
CONECT      CAH    4 CAG  OAK  CAI  O1
CONECT      OAK    2 CAH  H10
CONECT      CAI    4 CAH  H11  H12  H13
CONECT      O1     2 CAH  H14
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 OAK
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 O1
END   
HET    8WY             24
HETNAM     8WY 5,5-dihydroxy-L-norleucine
FORMUL      8WY    C6 H13 N1 O4

RESIDUE   8WZ     26
CONECT      C10    3 C15  C04  O11
CONECT      C15    3 C10  N14  C16
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C16
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  O09
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  O09  H7
CONECT      O09    2 C05  C08
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  N13  N14
CONECT      N13    3 C12  H8   H9
CONECT      N14    2 C15  C12
CONECT      C16    3 C15  C02  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 N13
CONECT      H9     1 N13
CONECT      H10    1 C16
END   
HET    8WZ             26
HETNAM     8WZ 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
FORMUL      8WZ    C12 H10 N2 O2

RESIDUE   8X0     48
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C26
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C25
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C24
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  H10  H11  H12
CONECT      C17    3 C14  C18  C24
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    4 C19  C21  C22  O23
CONECT      C21    4 C20  H15  H16  H17
CONECT      C22    4 C20  H18  H19  H20
CONECT      O23    2 C20  C24
CONECT      C24    3 C11  C17  O23
CONECT      C25    3 C6   C26  H21
CONECT      C26    3 C3   C25  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C25
CONECT      H22    1 C26
END   
HET    8X0             48
HETNAM     8X0 (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methox
HETNAM   2 8X0 yphenyl)prop-2-en-1-one
FORMUL      8X0    C22 H22 O4

RESIDUE   8X1     48
CONECT      O2S    1 S
CONECT      S      4 O2S  O1S  N3S  O5'
CONECT      O1S    1 S
CONECT      N3S    3 S    C    H1
CONECT      C      3 N3S  CA   O
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      CG     4 CB   N    H5   H6
CONECT      N      3 CA   CG   H7
CONECT      O      1 C
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4'  H9   H10
CONECT      C4'    4 C5'  C3'  O4'  H11
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C3'  O2'  C1'  H14
CONECT      O2'    2 C2'  H15
CONECT      C1'    4 C2'  O4'  N9   H16
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H17
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H18
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H19  H20
CONECT      H1     1 N3S
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 N
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 C4'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C1'
CONECT      H17    1 C8
CONECT      H18    1 C2
CONECT      H19    1 N6
CONECT      H20    1 N6
END   
HET    8X1             48
HETNAM     8X1 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine
FORMUL      8X1    C14 H19 N7 O7 S1

RESIDUE   8X2     55
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      C3     4 N1   C4   H5   H6
CONECT      N6     3 C20  C21  H7
CONECT      C7     3 C8   C6   H8
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 N3   N4   N2
CONECT      C12    3 C13  N3   H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  C16  N5
CONECT      C16    3 C15  C17  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      C20    4 N6   C19  H16  H17
CONECT      C21    3 N6   O    C17
CONECT      O      1 C21
CONECT      C17    3 C16  C21  C18
CONECT      C18    3 C19  C17  N5
CONECT      N5     3 C15  C18  H18
CONECT      N3     2 C11  C12
CONECT      N4     2 C11  C14
CONECT      N2     3 C8   C11  H19
CONECT      C6     3 C7   C5   H20
CONECT      C5     3 C10  C6   N1
CONECT      N1     3 C2   C3   C5
CONECT      C4     4 C3   N    H21  H22
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N5
CONECT      H19    1 N2
CONECT      H20    1 C6
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
END   
HET    8X2             55
HETNAM     8X2 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin
HETNAM   2 8X2 -4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
FORMUL      8X2    C22 H25 N7 O1

RESIDUE   8X3     13
CONECT      C1     4 C2   O6  H012 H011
CONECT      C2     4 C1   S3  H022 H021
CONECT      O4     2 S3   H1
CONECT      O5     1 S3
CONECT      O6     2 C1  H061
CONECT      O7     1 S3
CONECT      S3     4 C2   O4   O5   O7
CONECT     H012    1 C1
CONECT     H011    1 C1
CONECT     H022    1 C2
CONECT     H021    1 C2
CONECT     H061    1 O6
CONECT      H1     1 O4
END   
HET    8X3             13
HETSYN     8X3 2-oxidanylethanesulfonic acid
HETNAM     8X3 2-hydroxyethylsulfonic acid
FORMUL      8X3    C2 H6 O4 S1

RESIDUE   8X5     55
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   C4
CONECT      C7     4 C8   N    H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  C22
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N2   H9
CONECT      C16    3 N3   N2   N4
CONECT      C19    4 O    C18  H10  H11
CONECT      C20    4 C21  O    H12  H13
CONECT      C21    4 C20  C17  H14  H15
CONECT      C22    3 C10  O1   N
CONECT      O1     1 C22
CONECT      N      3 C7   C22  C6
CONECT      C6     4 C3   N    H16  H17
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C    H19
CONECT      C      3 C1   C5   H20
CONECT      N1     3 C9   C12  H21
CONECT      N3     2 C13  C16
CONECT      N2     2 C15  C16
CONECT      N4     3 C16  C17  H22
CONECT      C17    4 C21  N4   C18  H23
CONECT      O      2 C19  C20
CONECT      C18    4 C19  C17  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C
CONECT      H21    1 N1
CONECT      H22    1 N4
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
END   
HET    8X5             55
HETNAM     8X5 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6
HETNAM   2 8X5 ,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
FORMUL      8X5    C23 H25 N5 O2

RESIDUE   8X6     36
CONECT      C6     3 C5   C7   H1
CONECT      C1     3 C2   C8   N
CONECT      C2     3 C1   C3   C7
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C9     4 C10  N1   H5   H6
CONECT      C10    4 C9   N2   H7   H8
CONECT      C13    4 C12  N1   H9   H10
CONECT      C11    3 O    N3   N2
CONECT      O      1 C11
CONECT      N3     3 C11  H11  H12
CONECT      N2     3 C10  C11  C12
CONECT      C12    4 C13  N2   H13  H14
CONECT      N1     3 C9   C13  C
CONECT      C      3 N1   S    N
CONECT      S      2 C    C8
CONECT      C8     3 C1   S    H15
CONECT      N      2 C1   C
CONECT      C7     3 C6   C2   H16
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C8
CONECT      H16    1 C7
END   
HET    8X6             36
HETNAM     8X6 4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
FORMUL      8X6    C14 H16 N4 O S

RESIDUE   8X7     69
CONECT      C01    4 N02 H011 H013 H012
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07 H061 H062
CONECT      C07    4 N02  C06 H072 H071
CONECT      C08    3 N05  C09  C37
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  N12  C36
CONECT      N12    3 C11  C13 H121
CONECT      C13    3 N12  N14  N25
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16 H151
CONECT      C16    3 C15  C17  C24
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  N23
CONECT      C20    4 N19  C21 H202 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21 H221 H222
CONECT      N23    3 N19  C24  C26
CONECT      C24    3 C16  N23  N25
CONECT      N25    2 C13  C24
CONECT      C26    3 N23  N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C32
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C26  C30 H311
CONECT      C32    4 C28  C33  C34  O35
CONECT      C33    4 C32 H331 H333 H332
CONECT      C34    4 C32 H342 H341 H343
CONECT      O35    2 C32 H351
CONECT      C36    3 C11  C37 H361
CONECT      C37    3 C08  C36 H371
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H343    1 C34
CONECT     H351    1 O35
CONECT     H361    1 C36
CONECT     H371    1 C37
END   
HET    8X7             69
HETNAM     8X7 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methy
HETNAM   2 8X7 lpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-di
HETNAM   3 8X7 hydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
FORMUL      8X7    C27 H32 N8 O2

RESIDUE   8X8     57
CONECT      C2     4 C3   C4   C5   O1
CONECT      C3     4 C2   H1   H2   H3
CONECT      C4     4 C2   H4   H5   H6
CONECT      C5     4 C2   H7   H8   H9
CONECT      O1     2 C2   C36
CONECT      C36    3 O1   O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36  C40  H10
CONECT      C40    4 N38  C42  C57  H11
CONECT      C42    4 C40  C45  H12  H13
CONECT      C45    4 C42  C47  C54  H14
CONECT      C47    3 C45  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47  C51  H15
CONECT      C51    4 N49  C54  H16  H17
CONECT      C54    4 C45  C51  H18  H19
CONECT      C57    4 C40  O58  C66  H20
CONECT      O58    2 C57  H21
CONECT      C66    3 C57  O67  N68
CONECT      O67    1 C66
CONECT      N68    3 C66  C70  H22
CONECT      C70    4 N68  C73  H23  H24
CONECT      C73    3 C70  C74  C76
CONECT      C74    3 C73  C82  H25
CONECT      C76    3 C73  C78  H26
CONECT      C78    3 C76  C80  H27
CONECT      C80    3 C78  C82  H28
CONECT      C82    3 C74  C80  H29
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N38
CONECT      H11    1 C40
CONECT      H12    1 C42
CONECT      H13    1 C42
CONECT      H14    1 C45
CONECT      H15    1 N49
CONECT      H16    1 C51
CONECT      H17    1 C51
CONECT      H18    1 C54
CONECT      H19    1 C54
CONECT      H20    1 C57
CONECT      H21    1 O58
CONECT      H22    1 N68
CONECT      H23    1 C70
CONECT      H24    1 C70
CONECT      H25    1 C74
CONECT      H26    1 C76
CONECT      H27    1 C78
CONECT      H28    1 C80
CONECT      H29    1 C82
END   
HET    8X8             57
HETNAM     8X8 ~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanyl
HETNAM   2 8X8 idene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(ph
HETNAM   3 8X8 enylmethyl)amino]butan-2-yl]carbamate
FORMUL      8X8    C20 H29 N3 O5

RESIDUE   8XA     37
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      O1     2 P    H4
xxCONECT      H1     1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
xxCONECT      H4     1 O1
END   
HET    8XA             37
HETNAM     8XA 9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine
FORMUL      8XA    C10 H14 N5 O7 P1

RESIDUE   8XB     54
CONECT      C1     3 C2   O1   N1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C11  H1
CONECT      N6     3 C17  C18  N7
CONECT      C7     4 C8   C9   N1   H2
CONECT      C8     4 C7   H3   H4   H5
CONECT      C9     4 C7   C10  H6   H7
CONECT      C10    3 C2   C9   N2
CONECT      C11    3 C3   C12  N2
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  C16
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    3 N3   N4   N5
CONECT      C16    3 C13  N4   H11
CONECT      C19    3 C20  N7   H12
CONECT      C20    3 C19  C17  H13
CONECT      O1     1 C1
CONECT      N1     3 C1   C7   C4
CONECT      C4     4 N1   C5   H14  H15
CONECT      C5     4 C4   O2   H16  H17
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   H18  H19  H20
CONECT      N2     3 C10  C11  H21
CONECT      N3     2 C12  C15
CONECT      N4     2 C15  C16
CONECT      N5     3 C15  C17  H22
CONECT      C17    3 N6   C20  N5
CONECT      C18    4 N6   H23  H24  H25
CONECT      N7     2 N6   C19
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 N2
CONECT      H22    1 N5
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
END   
HET    8XB             54
HETNAM     8XB (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-m
HETNAM   2 8XB ethylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{
HETNAM   3 8XB H}-pyrrolo[3,2-c]pyridin-4-one
FORMUL      8XB    C20 H25 N7 O2

RESIDUE   8XC     35
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O1     2 P    H2
xxCONECT      H1     1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT      H2     1 O1
END   
HET    8XC             35
HETNAM     8XC 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin
HETNAM   2 8XC -2(1H)-one
FORMUL      8XC    C9 H14 N3 O8 P1

RESIDUE   8XE     48
CONECT      C1     3 C2   N2   N
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N1   H2
CONECT      N6     3 C13  C14  C15
CONECT      C7     3 C8   C6   N4
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  N5
CONECT      C12    4 C11  C13  H4   H5
CONECT      C13    4 N6   C12  H6   H7
CONECT      C14    3 N6   C10  O
CONECT      C15    4 N6   C16  H8   H9
CONECT      C16    4 C15  O1   H10  H11
CONECT      O      1 C14
CONECT      O1     2 C16  C17
CONECT      C17    4 O1   H12  H13  H14
CONECT      N5     3 C8   C11  H15
CONECT      C6     3 C7   C5   H16
CONECT      C5     3 C6   N3   H17
CONECT      N3     2 C5   C4
CONECT      N4     2 C7   C4
CONECT      C4     3 N3   N4   N2
CONECT      N2     3 C1   C4   H18
CONECT      N1     2 C3   N
CONECT      N      3 C1   N1   C
CONECT      C      4 N    H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N5
CONECT      H16    1 C6
CONECT      H17    1 C5
CONECT      H18    1 N2
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    8XE             48
HETNAM     8XE 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]py
HETNAM   2 8XE rimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4
HETNAM   3 8XE -one
FORMUL      8XE    C18 H21 N7 O2

RESIDUE   8XF     15
CONECT      N1     2 C4   C3
CONECT      N2     2 C4   C1
CONECT      C4     3 N1   N2   H3
CONECT      C3     3 N1   C2   N
CONECT      C2     3 C3   C1   H
CONECT      C1     3 N2   C2   C
CONECT      N      3 C3   H2   H1
CONECT      C      4 C1   F    F1   F2
CONECT      F      1 C
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      H3     1 C4
CONECT      H      1 C2
CONECT      H2     1 N
CONECT      H1     1 N
END   
HET    8XF             15
HETNAM     8XF 6-(trifluoromethyl)pyrimidin-4-amine
FORMUL      8XF    C5 H4 F3 N3

RESIDUE   8XG     38
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      O1     2 P    H4
xxCONECT      H2     1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
xxCONECT      H4     1 O1
END   
HET    8XG             38
HETNAM     8XG 2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihy
HETNAM   2 8XG dro-6H-purin-6-one
FORMUL      8XG    C10 H14 N5 O8 P1

RESIDUE   8XH     52
CONECT      C1     4 C2   O    H1   H2
CONECT      C2     4 C1   N    H3   H4
CONECT      C3     4 N    C4   H5   H6
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  N2   H9
CONECT      C12    3 N3   N2   N4
CONECT      C13    4 C14  N4   C17  H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  O1   H13  H14
CONECT      C16    4 C17  O1   H15  H16
CONECT      O2     1 C18
CONECT      C18    3 O2   N    C6
CONECT      N      3 C2   C3   C18
CONECT      O      2 C1   C
CONECT      C      4 O    H17  H18  H19
CONECT      C6     3 C7   C18  C5
CONECT      N1     3 C8   C5   H20
CONECT      C5     3 C6   N1   C4
CONECT      C4     4 C3   C5   H21  H22
CONECT      N3     2 C9   C12
CONECT      N2     2 C11  C12
CONECT      N4     3 C12  C13  H23
CONECT      C17    4 C13  C16  H24  H25
CONECT      O1     2 C15  C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 N1
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 N4
CONECT      H24    1 C17
CONECT      H25    1 C17
END   
HET    8XH             52
HETNAM     8XH 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]
HETNAM   2 8XH -6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
FORMUL      8XH    C19 H25 N5 O3

RESIDUE   8XJ     64
CONECT      C18    3 C17  C19  H57
CONECT      C17    3 C18  C16  H44
CONECT      C16    3 C17  C15  C14
CONECT      C15    3 C16  C21  H43
CONECT      C19    3 C18  C21  C2
CONECT      C20    4 N29  H59  H45  H58
CONECT      C21    3 C15  C19  C34
CONECT      C23    3 C24  C28  H42
CONECT      C24    3 C23  C25  H60
CONECT      C11    4 C8   C9   C10  N13
CONECT      C34    3 C21  C33  C35
CONECT      C27    3 C26  C28  H41
CONECT      C33    3 C34  C32  H64
CONECT      F1     1 C35
CONECT      C2     4 C19  H46  H48  H47
CONECT      N3     2 C4   C10
CONECT      C4     3 N3   C5   H49
CONECT      C5     3 C4   C6   H50
CONECT      C6     3 C5   N7   H51
CONECT      N7     2 C6   C10
CONECT      C8     4 C11  C9   H52  H53
CONECT      C9     4 C11  C8   H55  H54
CONECT      C10    3 C11  N3   N7
CONECT      O12    1 C14
CONECT      N13    3 C11  C14  H56
CONECT      C14    3 C16  O12  N13
CONECT      F22    1 C25
CONECT      C25    3 C24  F22  C26
CONECT      C26    3 C27  C25  H61
CONECT      C28    3 C23  C27  C39
CONECT      N29    3 C20  C31  H62
CONECT      O30    1 C31
CONECT      C31    3 N29  O30  C38
CONECT      C32    3 C33  C36  H63
CONECT      C35    3 C34  F1   C37
CONECT      C36    3 C32  C37  O40
CONECT      C37    3 C35  C36  C38
CONECT      C38    3 C31  C37  C39
CONECT      C39    3 C28  C38  O40
CONECT      O40    2 C36  C39
CONECT      H57    1 C18
CONECT      H44    1 C17
CONECT      H43    1 C15
CONECT      H59    1 C20
CONECT      H45    1 C20
CONECT      H58    1 C20
CONECT      H42    1 C23
CONECT      H60    1 C24
CONECT      H41    1 C27
CONECT      H64    1 C33
CONECT      H46    1 C2
CONECT      H48    1 C2
CONECT      H47    1 C2
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C6
CONECT      H52    1 C8
CONECT      H53    1 C8
CONECT      H55    1 C9
CONECT      H54    1 C9
CONECT      H56    1 N13
CONECT      H61    1 C26
CONECT      H62    1 N29
CONECT      H63    1 C32
END   
HET    8XJ             64
HETNAM     8XJ 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-
HETNAM   2 8XJ (pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofu
HETNAM   3 8XJ ran-3-carboxamide
FORMUL      8XJ    C31 H24 F2 N4 O3

RESIDUE   8XK     51
CONECT      C1     3 C2   N2   N
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N1   H2
CONECT      N6     3 C14  C15  C16
CONECT      C7     3 C8   C6   N4
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C13  N5
CONECT      C12    4 N5   H4   H5   H6
CONECT      C13    4 C11  C14  H7   H8
CONECT      C14    4 N6   C13  H9   H10
CONECT      C15    3 N6   C10  O
CONECT      C16    4 N6   C17  H11  H12
CONECT      O      1 C15
CONECT      C17    4 C16  O1   H13  H14
CONECT      O1     2 C17  C18
CONECT      C18    4 O1   H15  H16  H17
CONECT      N5     3 C8   C11  C12
CONECT      C6     3 C7   C5   H18
CONECT      C5     3 C6   N3   H19
CONECT      N3     2 C5   C4
CONECT      N4     2 C7   C4
CONECT      C4     3 N3   N4   N2
CONECT      N2     3 C1   C4   H20
CONECT      N1     2 C3   N
CONECT      N      3 C1   N1   C
CONECT      C      4 N    H21  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C6
CONECT      H19    1 C5
CONECT      H20    1 N2
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    8XK             51
HETNAM     8XK 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl
HETNAM   2 8XK )amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin
HETNAM   3 8XK -4-one
FORMUL      8XK    C19 H23 N7 O2

RESIDUE   8XL     21
CONECT      C10    3 C09  C11  H6
CONECT      C13    3 C05  C08  C12
CONECT      C01    1 N02
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C13  C04  C06
CONECT      C06    3 C05  N07  H3
CONECT      N07    3 C06  C08  H4
CONECT      C08    3 C13  N07  C09
CONECT      C09    3 C10  C08  H5
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      H6     1 C10
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 N07
CONECT      H5     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
END   
HET    8XL             21
HETNAM     8XL 3-[(Z)-2-isocyanoethenyl]-1H-indole
FORMUL      8XL    C11 H8 N2

RESIDUE   8XM     64
CONECT      C13    3 C22  C1   C26
CONECT      C18    3 C17  C19  H47
CONECT      C17    3 C18  C16  F20
CONECT      C16    3 C17  C15  H46
CONECT      C15    3 C16  C14  H45
CONECT      C19    3 C18  C14  H48
CONECT      C21    4 N11  H50  H49  H51
CONECT      C22    3 C13  C23  H52
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H53
CONECT      C27    3 C23  N28  O29
CONECT      C33    4 C30  H62  H60  H61
CONECT      C1     3 C13  C2   C6
CONECT      C2     3 C1   C3   H41
CONECT      C3     3 C2   C4   H42
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H43
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   N11  O12
CONECT      N11    3 C21  C10  H44
CONECT      O12    1 C10
CONECT      C14    3 C15  C19  C8
CONECT      F20    1 C17
CONECT      C25    3 C24  C26  H54
CONECT      C26    3 C13  C25  H55
CONECT      N28    3 C27  C30  H56
CONECT      O29    1 C27
CONECT      C30    4 C33  N28  C31  C32
CONECT      C31    4 C30  H58  H57  H59
CONECT      C32    3 C30  N34  O35
CONECT      N34    3 C32  C36  H63
CONECT      O35    1 C32
CONECT      C36    3 N34  S37  N40
CONECT      S37    2 C36  C38
CONECT      C38    3 S37  N39  H64
CONECT      N39    2 C38  N40
CONECT      N40    2 C36  N39
CONECT      H47    1 C18
CONECT      H46    1 C16
CONECT      H45    1 C15
CONECT      H48    1 C19
CONECT      H50    1 C21
CONECT      H49    1 C21
CONECT      H51    1 C21
CONECT      H52    1 C22
CONECT      H53    1 C24
CONECT      H62    1 C33
CONECT      H60    1 C33
CONECT      H61    1 C33
CONECT      H41    1 C2
CONECT      H42    1 C3
CONECT      H43    1 C6
CONECT      H44    1 N11
CONECT      H54    1 C25
CONECT      H55    1 C26
CONECT      H56    1 N28
CONECT      H58    1 C31
CONECT      H57    1 C31
CONECT      H59    1 C31
CONECT      H63    1 N34
CONECT      H64    1 C38
END   
HET    8XM             64
HETNAM     8XM 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1
HETNAM   2 8XM ,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl
HETNAM   3 8XM ]-1-benzofuran-3-carboxamide
FORMUL      8XM    C29 H24 F1 N5 O4 S1

RESIDUE   8XN     54
CONECT      C1     3 C2   C4   C
CONECT      C2     3 C1   N    H1
CONECT      C3     3 N1   N    N4
CONECT      N6     3 C16  C19  N5
CONECT      C7     3 C8   C11  C6
CONECT      C8     3 C7   C9   N2
CONECT      C9     4 C8   C10  H2   H3
CONECT      C10    4 C9   C15  N3   H4
CONECT      C11    3 C7   O    N3
CONECT      C12    4 C13  N3   H5   H6
CONECT      C13    4 C12  O1   H7   H8
CONECT      C14    4 O1   H9   H10  H11
CONECT      C15    4 C10  H12  H13  H14
CONECT      C16    3 N6   N4   C17
CONECT      C19    4 N6   H15  H16  H17
CONECT      O      1 C11
CONECT      C6     3 C7   C5   H18
CONECT      N3     3 C10  C11  C12
CONECT      O1     2 C13  C14
CONECT      N2     3 C8   C5   H19
CONECT      C5     3 C6   N2   C4
CONECT      C4     3 C1   C5   N1
CONECT      C      4 C1   H20  H21  H22
CONECT      N1     2 C3   C4
CONECT      N      2 C2   C3
CONECT      N4     3 C3   C16  H23
CONECT      N5     2 N6   C18
CONECT      C18    3 N5   C17  H24
CONECT      C17    3 C16  C18  H25
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C6
CONECT      H19    1 N2
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 N4
CONECT      H24    1 C18
CONECT      H25    1 C17
END   
HET    8XN             54
HETNAM     8XN (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-m
HETNAM   2 8XN ethylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{
HETNAM   3 8XN H}-pyrrolo[3,2-c]pyridin-4-one
FORMUL      8XN    C20 H25 N7 O2

RESIDUE   8XO     55
CONECT      C15    3 C14  N    H1
CONECT      C14    3 C15  C13  O
CONECT      C13    3 C14  C12  H2
CONECT      C12    3 C13  C11  H3
CONECT      C16    4 C17  N    H4   H5
CONECT      C11    4 C12  C10  H6   H7
CONECT      O2     1 C17
CONECT      C17    3 C16  O2   O1
CONECT      O1     2 C17  H8
CONECT      N      2 C15  C16
CONECT      O      1 C14
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C9   C7   H13  H14
CONECT      C7     4 C8   C    H15  H16
CONECT      C      4 C7   C1   H17  H18
CONECT      C1     4 C    C2   H19  H20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H23  H24
CONECT      C4     4 C3   C5   H25  H26
CONECT      C5     4 C4   C6   H27  H28
CONECT      C6     4 C5   N1   H29  H30
CONECT      N1     2 C6   N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C15
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 O1
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C6
END   
HET    8XO             55
HETNAM     8XO 2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)am
HETNAM   2 8XO ino]ethanoic acid
FORMUL      8XO    C18 H30 N4 O3

RESIDUE   8XP     58
CONECT      C13    3 C18  C1   C14
CONECT      C18    3 C13  C19  H40
CONECT      C17    3 C19  C12  H39
CONECT      C16    4 C20  C21  C22  N11
CONECT      C19    3 C18  C17  H41
CONECT      C20    4 C16  H44  H43  H42
CONECT      C21    4 C16  H47  H45  H46
CONECT      C22    4 C16  H48  H50  H49
CONECT      C23    3 C8   C28  C32
CONECT      C24    3 C9   O25  N26
CONECT      C12    3 C17  C10  C14
CONECT      C27    4 N26  H54  H52  H53
CONECT      C1     3 C13  C2   C6
CONECT      C2     3 C1   C3   H34
CONECT      C3     3 C2   C4   H35
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H36
CONECT      O7     2 C4   C8
CONECT      C8     3 C23  O7   C9
CONECT      C9     3 C24  C5   C8
CONECT      C10    3 C12  N11  O15
CONECT      N11    3 C16  C10  H37
CONECT      C14    3 C13  C12  H38
CONECT      O15    1 C10
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H51
CONECT      C28    3 C23  C29  H55
CONECT      C29    3 C28  C30  H56
CONECT      C30    3 C29  C31  F33
CONECT      C31    3 C30  C32  H57
CONECT      C32    3 C23  C31  H58
CONECT      F33    1 C30
CONECT      H40    1 C18
CONECT      H39    1 C17
CONECT      H41    1 C19
CONECT      H44    1 C20
CONECT      H43    1 C20
CONECT      H42    1 C20
CONECT      H47    1 C21
CONECT      H45    1 C21
CONECT      H46    1 C21
CONECT      H48    1 C22
CONECT      H50    1 C22
CONECT      H49    1 C22
CONECT      H54    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H34    1 C2
CONECT      H35    1 C3
CONECT      H36    1 C6
CONECT      H37    1 N11
CONECT      H38    1 C14
CONECT      H51    1 N26
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C31
CONECT      H58    1 C32
END   
HET    8XP             58
HETNAM     8XP 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-
HETNAM   2 8XP methyl-1-benzofuran-3-carboxamide
FORMUL      8XP    C27 H25 F1 N2 O3

RESIDUE   8XQ     21
CONECT      OAA    2 CAJ HOAA
CONECT      OAB    1 CAJ
CONECT      OAC    2 CAK HOAC
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  NAI  HAE
CONECT      CAF    3 CAG  CAK  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAD  CAM  HAH
CONECT      NAI    2 CAE  CAN
CONECT      CAJ    3 OAA  OAB  CAL
CONECT      CAK    3 OAC  CAF  CAN
CONECT      CAL    3 CAG  CAJ  CAM
CONECT      CAM    3 CAH  CAL  CAN
CONECT      CAN    3 NAI  CAK  CAM
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    8XQ             21
HETNAM     8XQ 8-hydroxyquinoline-5-carboxylic acid
FORMUL      8XQ    C10 H7 N1 O3

RESIDUE   8XR     58
CONECT      C13    4 C08  H1   H2   H3
CONECT      C15    3 C02  N16  O18
CONECT      C17    3 N16  C19  C23
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  C29
CONECT      C22    3 C21  C23  H5
CONECT      C24    4 C14  C25  H6   H7
CONECT      C26    4 C25  C27  H8   H9
CONECT      C28    4 C19  H10  H11  H12
CONECT      C01    3 C02  C06  H13
CONECT      C02    3 C15  C01  C03
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H15
CONECT      N07    3 C04  C08  C14
CONECT      C08    4 C13  N07  C09  H16
CONECT      C09    3 C08  N10  O11
CONECT      N10    3 C05  C09  C12
CONECT      O11    1 C09
CONECT      C12    4 N10  H19  H20  H21
CONECT      C14    4 C24  N07  C27  H22
CONECT      N16    3 C15  C17  H23
CONECT      O18    1 C15
CONECT      C19    3 C17  C20  C28
CONECT      C23    3 C17  C22  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      C27    4 C26  C14  H27  H28
CONECT      C29    4 C21  H29  H30  H31
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C01
CONECT      H14    1 C03
CONECT      H15    1 C06
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 N16
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H16    1 C08
END   
HET    8XR             58
HETNAM     8XR (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dim
HETNAM   2 8XR ethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
FORMUL      8XR    C24 H29 N3 O2

RESIDUE   8XS     45
CONECT      C13    3 C11  C12  H31
CONECT      C17    3 C9   C14  H33
CONECT      C19    3 C23  C10  H35
CONECT      C20    3 C24  C10  H36
CONECT      C22    3 C23  C24  F25
CONECT      C23    3 C19  C22  H38
CONECT      C24    3 C20  C22  H39
CONECT      C11    3 C13  C8   C26
CONECT      C12    3 C13  C27  C9
CONECT      C27    3 C12  C28  H41
CONECT      C1     3 C2   C3   C6
CONECT      C2     3 C1   O4   C10
CONECT      C3     3 C1   C5   C7
CONECT      O4     2 C2   C5
CONECT      C5     3 C3   O4   C14
CONECT      C6     3 C1   O15  N18
CONECT      C7     3 C3   C9   H30
CONECT      C8     3 C11  O16  O21
CONECT      C9     3 C17  C12  C7
CONECT      C10    3 C19  C20  C2
CONECT      C14    3 C17  C5   H32
CONECT      O15    1 C6
CONECT      O16    1 C8
CONECT      N18    3 C6   C29  H34
CONECT      O21    2 C8   H37
CONECT      F25    1 C22
CONECT      C26    3 C11  C28  H40
CONECT      C28    3 C27  C26  H42
CONECT      C29    4 N18  H44  H45  H43
CONECT      H31    1 C13
CONECT      H33    1 C17
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H38    1 C23
CONECT      H39    1 C24
CONECT      H41    1 C27
CONECT      H30    1 C7
CONECT      H32    1 C14
CONECT      H34    1 N18
CONECT      H37    1 O21
CONECT      H40    1 C26
CONECT      H42    1 C28
CONECT      H44    1 C29
CONECT      H45    1 C29
CONECT      H43    1 C29
END   
HET    8XS             45
HETNAM     8XS 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-
HETNAM   2 8XS 5-yl]benzoic acid
FORMUL      8XS    C23 H16 F1 N1 O4

RESIDUE   8XT     41
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N1   H4   H5
CONECT      C3     3 N1   O1   C4
CONECT      C7     3 C13  C6   N2
CONECT      C8     4 C9   C10  N2   H6
CONECT      C9     4 C8   H7   H8   H9
CONECT      C10    4 C8   O2   H10  H11
CONECT      C11    4 C12  O2   H12  H13
CONECT      C12    4 C11  N2   H14  H15
CONECT      C13    3 C7   C14  H16
CONECT      C14    3 C13  N3   H17
CONECT      C15    3 N4   C6   N3
CONECT      N1     3 C2   C3   H18
CONECT      O1     1 C3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H19
CONECT      N4     3 C15  C4   H20
CONECT      C6     3 C7   C15  C5
CONECT      N2     3 C7   C8   C12
CONECT      N3     2 C14  C15
CONECT      O2     2 C10  C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 N1
CONECT      H19    1 C5
CONECT      H20    1 N4
END   
HET    8XT             41
HETNAM     8XT ~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyr
HETNAM   2 8XT rolo[2,3-b]pyridine-2-carboxamide
FORMUL      8XT    C15 H20 N4 O2

RESIDUE   8XU     34
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      O1     2 P    H4
xxCONECT      H1     1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
xxCONECT      H4     1 O1
END   
HET    8XU             34
HETNAM     8XU 1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H
HETNAM   2 8XU ,3H)-dione
FORMUL      8XU    C9 H13 N2 O9 P1

RESIDUE   8XV     56
CONECT      C17    3 C16  C23  N18
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C16  C14  O29
CONECT      C19    3 C14  N18  O28
CONECT      C20    3 C16  C21  H40
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H41
CONECT      C23    3 C17  C22  H42
CONECT      C27    4 C26  C30  C31  H47
CONECT      C33    3 C32  N34  O35
CONECT      C1     3 C2   C6   S8
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   H36
CONECT      C4     3 C3   C5   H37
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H38
CONECT      O7     2 C5   C32
CONECT      S8     4 C1   N9   O12  O13
CONECT      N9     2 S8   C10
CONECT      C10    3 N9   N11  C14
CONECT      N11    3 C2   C10  H39
CONECT      O12    1 S8
CONECT      O13    1 S8
CONECT      C14    3 C15  C19  C10
CONECT      N18    3 C17  C19  C25
CONECT      F24    1 C21
CONECT      C25    4 N18  C26  H44  H43
CONECT      C26    4 C27  C25  H46  H45
CONECT      O28    1 C19
CONECT      O29    2 C15  H48
CONECT      C30    4 C27  C31  H50  H49
CONECT      C31    4 C27  C30  H51  H52
CONECT      C32    4 C33  O7   H54  H53
CONECT      N34    3 C33  H55  H56
CONECT      O35    1 C33
CONECT      H40    1 C20
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H47    1 C27
CONECT      H36    1 C3
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 N11
CONECT      H44    1 C25
CONECT      H43    1 C25
CONECT      H46    1 C26
CONECT      H45    1 C26
CONECT      H48    1 O29
CONECT      H50    1 C30
CONECT      H49    1 C30
CONECT      H51    1 C31
CONECT      H52    1 C31
CONECT      H54    1 C32
CONECT      H53    1 C32
CONECT      H55    1 N34
CONECT      H56    1 N34
END   
HET    8XV             56
HETNAM     8XV 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-
HETNAM   2 8XV 1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda
HETNAM   3 8XV ~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide
FORMUL      8XV    C23 H21 F1 N4 O6 S1

RESIDUE   8XW     41
CONECT      CAA    4 CAB  HAB  HAC  HAA
CONECT      CAB    3 CAA  OAC  SAD
CONECT      OAC    1 CAB
CONECT      SAD    2 CAB  CAE
CONECT      CAE    4 SAD  CAF  HAE  HAF
CONECT      CAF    4 CAE  PAQ  CAG  HAG
CONECT      PAQ    4 CAF  OAS  OAT  OAR
CONECT      OAS    1 PAQ
CONECT      OAT    2 PAQ  H1
CONECT      OAR    2 PAQ  H2
CONECT      CAG    4 CAF  CAH  HAH  HAI
CONECT      CAH    4 CAG  CAI  HAJ  HAK
CONECT      CAI    4 CAH  CAJ  HAL  HAM
CONECT      CAJ    4 CAI  CAK  HAN  HAO
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAP
CONECT      CAM    3 CAL  CAN  HAQ
CONECT      CAN    3 CAM  CAO  HAR
CONECT      CAO    3 CAN  CAP  HAS
CONECT      CAP    3 CAK  CAO  HAT
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
CONECT      HAG    1 CAF
xxCONECT      H1     1 OAT
xxCONECT      H2     1 OAR
CONECT      HAH    1 CAG
CONECT      HAI    1 CAG
CONECT      HAJ    1 CAH
CONECT      HAK    1 CAH
CONECT      HAL    1 CAI
CONECT      HAM    1 CAI
CONECT      HAN    1 CAJ
CONECT      HAO    1 CAJ
CONECT      HAP    1 CAL
CONECT      HAQ    1 CAM
CONECT      HAR    1 CAN
CONECT      HAS    1 CAO
CONECT      HAT    1 CAP
CONECT      HAE    1 CAE
CONECT      HAF    1 CAE
END   
HET    8XW             41
HETNAM     8XW [(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phospho
HETNAM   2 8XW nic acid
FORMUL      8XW    C14 H21 O4 P1 S1

RESIDUE   8XX     52
CONECT      C10    3 C08  C11 H101
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16  N24
CONECT      C20    4 C18  C19 H202 H201
CONECT      C21    4 C22  C23  N17 H211
CONECT      C22    4 C21 H222 H223 H221
CONECT      C02    3 C12  N03  O01
CONECT      C04    4 N03 H043 H041 H042
CONECT      C05    3 C06  C11  N03
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C10  C07  C09
CONECT      C09    4 C08 H093 H092 H091
CONECT      C11    3 C10  C05 H111
CONECT      C12    3 C13  C02  C27
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  C27  N17
CONECT      C18    4 C20  C19  N17 H181
CONECT      C19    4 C20  C18 H191 H192
CONECT      C23    3 C21  N24  O26
CONECT      C25    4 N24 H252 H253 H251
CONECT      C27    3 C12  C16 H271
CONECT      N03    3 C02  C04  C05
CONECT      N17    3 C21  C16  C18
CONECT      N24    3 C15  C23  C25
CONECT      O01    1 C02
CONECT      O26    1 C23
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H221    1 C22
CONECT     H043    1 C04
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H093    1 C09
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H251    1 C25
CONECT     H271    1 C27
END   
HET    8XX             52
HETNAM     8XX (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methyl
HETNAM   2 8XX phenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
FORMUL      8XX    C22 H25 N3 O2

RESIDUE   8XY     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   S8   C11
CONECT      C10    3 C2   C9   H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  H5
CONECT      C21    3 C22  N19  H6
CONECT      C22    3 C21  C23  H7
CONECT      BR1    1 C2
CONECT      C2     3 C10  BR1  C3
CONECT      C3     3 C4   C2   H8
CONECT      S8     2 C7   C9
CONECT      C9     3 C5   C10  S8
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H9
CONECT      C14    3 C15  N13  C23
CONECT      C16    3 C15  C17  H10
CONECT      C18    3 C17  N19  C23
CONECT      N19    3 C21  C18  H11
CONECT      C23    3 C22  C14  C18
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C3
CONECT      H9     1 N13
CONECT      H10    1 C16
CONECT      H11    1 N19
END   
HET    8XY             33
HETNAM     8XY 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamid
HETNAM   2 8XY e
FORMUL      8XY    C17 H11 Br1 N2 O1 S1

RESIDUE   8XZ     38
CONECT      CAA    4 CAB  HAB  HAC  HAA
CONECT      CAB    3 CAA  OAC  SAD
CONECT      OAC    1 CAB
CONECT      SAD    2 CAB  CAE
CONECT      CAE    4 SAD  CAF  HAE  HAF
CONECT      CAF    4 CAE  PAP  CAG  HAG
CONECT      PAP    4 CAF  OAQ  OAR  OAS
CONECT      OAQ    1 PAP
CONECT      OAR    2 PAP  H2
CONECT      OAS    2 PAP  H3
CONECT      CAG    4 CAF  CAH  HAH  HAI
CONECT      CAH    4 CAG  CAI  HAJ  HAK
CONECT      CAI    4 CAH  CAJ  HAL  HAM
CONECT      CAJ    3 CAI  CAK  CAO
CONECT      CAK    3 CAJ  CAL  HAN
CONECT      CAL    3 CAK  CAM  HAO
CONECT      CAM    3 CAL  CAN  HAP
CONECT      CAN    3 CAM  CAO  HAQ
CONECT      CAO    3 CAJ  CAN  HAR
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
xxCONECT      H2     1 OAR
xxCONECT      H3     1 OAS
CONECT      HAH    1 CAG
CONECT      HAI    1 CAG
CONECT      HAJ    1 CAH
CONECT      HAK    1 CAH
CONECT      HAL    1 CAI
CONECT      HAM    1 CAI
CONECT      HAN    1 CAK
CONECT      HAO    1 CAL
CONECT      HAP    1 CAM
CONECT      HAQ    1 CAN
CONECT      HAR    1 CAO
CONECT      HAE    1 CAE
CONECT      HAF    1 CAE
CONECT      HAG    1 CAF
END   
HET    8XZ             38
HETNAM     8XZ [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosph
HETNAM   2 8XZ onic acid
FORMUL      8XZ    C13 H19 O4 P1 S1

RESIDUE   8Y0    106
CONECT      F2     1 C40
CONECT      C40    4 F2   F    F1   C38
CONECT      F      1 C40
CONECT      F1     1 C40
CONECT      C38    3 C40  O2   N5
CONECT      O2     1 C38
CONECT      N5     3 C38  C37  H1
CONECT      C37    4 N5   C36  H2   H3
CONECT      C36    4 C37  C35  H4   H5
CONECT      C35    4 C36  C34  H6   H7
CONECT      C34    4 C35  C33  H8   H9
CONECT      C33    4 C34  C32  H10  H11
CONECT      C32    3 C33  O1   N4
CONECT      O1     1 C32
CONECT      N4     3 C32  C21  C22
CONECT      C21    4 N4   C20  H12  H13
CONECT      C20    3 C21  C27  C19
CONECT      C27    3 C20  C26  H14
CONECT      C26    3 C27  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C24    3 C25  C19  H17
CONECT      C19    3 C20  C24  C17
CONECT      C17    3 C19  C18  N1
CONECT      C22    3 N4   C28  C23
CONECT      C28    3 C22  C29  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  C23  H21
CONECT      C23    3 C22  C31  C18
CONECT      C18    3 C17  C23  N2
CONECT      N2     2 C18  N3
CONECT      N3     2 N2   N1
CONECT      N1     3 C17  N3   C6
CONECT      C6     4 N1   C5   H22  H23
CONECT      C5     4 C6   C4   H24  H25
CONECT      C4     4 C5   C3   H26  H27
CONECT      C3     4 C4   C2   H28  H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C1     4 C2   C    H32  H33
CONECT      C      4 C1   C7   H34  H35
CONECT      C7     4 C    C8   H36  H37
CONECT      C8     4 C7   C9   H38  H39
CONECT      C9     4 C8   C10  H40  H41
CONECT      C10    4 C9   C11  H42  H43
CONECT      C11    4 C10  C12  H44  H45
CONECT      C12    3 C11  C13  H46
CONECT      C13    3 C12  C14  H47
CONECT      C14    3 C13  O    C15
CONECT      O      1 C14
CONECT      C15    3 C14  N    H48
CONECT      N      2 C15  C16
CONECT      C16    4 N    C39  H49  H50
CONECT      C39    3 C16  O3   O4
CONECT      O3     2 C39  H51
CONECT      O4     1 C39
CONECT      H1     1 N5
CONECT      H2     1 C37
CONECT      H3     1 C37
CONECT      H4     1 C36
CONECT      H5     1 C36
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C27
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C7
CONECT      H37    1 C7
CONECT      H38    1 C8
CONECT      H39    1 C8
CONECT      H40    1 C9
CONECT      H41    1 C9
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C11
CONECT      H45    1 C11
CONECT      H46    1 C12
CONECT      H47    1 C13
CONECT      H48    1 C15
CONECT      H49    1 C16
CONECT      H50    1 C16
CONECT      H51    1 O3
END   
HET    8Y0            106
HETNAM     8Y0 (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexa
HETNAM   2 8Y0 noyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]
HETNAM   3 8Y0 azocin-1-yl)hexadec-3-en-1-ylidene]glycine
FORMUL      8Y0    C41 H51 F3 N6 O5

RESIDUE   8Y1     44
CONECT      N1     3 C2   H1   H2
CONECT      C6     4 C7   N5   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     3 C7   C9   C12
CONECT      C10    3 C9   S11  H8
CONECT      C13    3 N5   C12  O14
CONECT      C15    3 C20  C9   C16
CONECT      C17    3 C16  C18  H9
CONECT      C20    3 C15  N19  H10
CONECT      C21    3 C22  C26  C3
CONECT      C22    3 C21  C23  H11
CONECT      C24    3 C23  C25  H12
CONECT      C26    3 C21  C25  H13
CONECT      C2     4 N1   C3   H14  H15
CONECT      C3     4 C21  C2   N5   H16
CONECT      N5     3 C6   C13  C3
CONECT      C9     3 C8   C10  C15
CONECT      S11    2 C10  C12
CONECT      C12    3 C8   C13  S11
CONECT      O14    1 C13
CONECT      C16    3 C15  C17  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C20  C18
CONECT      C23    3 C22  C24  H19
CONECT      C25    3 C24  C26  H20
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C25
END   
HET    8Y1             44
HETNAM     8Y1 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dih
HETNAM   2 8Y1 ydrothieno[2,3-c]pyridin-7(4H)-one
FORMUL      8Y1    C20 H19 N3 O1 S1

RESIDUE   8Y2     58
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C7     3 C3   C18  H4
CONECT      C8     3 C10  C17  H5
CONECT      C9     3 C11  C17  H6
CONECT      C10    3 C8   C19  H7
CONECT      C11    3 C9   C19  H8
CONECT      C12    3 C16  C21  H9
CONECT      C13    3 C4   N27  H10
CONECT      C14    3 C16  S33  H11
CONECT      C15    3 C16  C20  C5
CONECT      C16    3 C12  C14  C15
CONECT      C19    3 C10  C11  S34
CONECT      C20    3 C15  N27  O32
CONECT      C21    3 C12  N28  S33
CONECT      C22    3 C24  N28  O29
CONECT      C24    4 C22  C17  H12  H13
CONECT      C4     3 C13  C5   H14
CONECT      C5     3 C15  C4   H15
CONECT      C6     3 C2   C18  H16
CONECT      C17    3 C8   C9   C24
CONECT      C18    3 C7   C6   C25
CONECT      C23    4 C26  H17  H18  H19
CONECT      C25    4 C18  O32  H20  H21
CONECT      C26    4 C23  S34  H22  H23
CONECT      N27    2 C13  C20
CONECT      N28    3 C21  C22  H24
CONECT      O29    1 C22
CONECT      O30    1 S34
CONECT      O31    1 S34
CONECT      O32    2 C20  C25
CONECT      S33    2 C14  C21
CONECT      S34    4 C19  C26  O30  O31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 N28
END   
HET    8Y2             58
HETNAM     8Y2 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyrid
HETNAM   2 8Y2 in-3-yl)thiophen-2-yl]ethanamide
FORMUL      8Y2    C26 H24 N2 O4 S2

RESIDUE   8Y4     37
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   N20
CONECT      C7     3 C8   C10  N15
CONECT      C8     3 C7   N16  N17
CONECT      C9     3 N15  N17  S23
CONECT      C10    3 C7   N18  O21
CONECT      C11    3 N16  N18  N19
CONECT      C12    3 C14  N20  O22
CONECT      C13    4 N17  H6   H7   H8
CONECT      C14    4 C12  S23  H9   H10
CONECT      N15    2 C7   C9
CONECT      N16    2 C8   C11
CONECT      N17    3 C8   C9   C13
CONECT      N18    3 C10  C11  H11
CONECT      N19    3 C11  H12  H13
CONECT      N20    3 C6   C12  H14
CONECT      O21    1 C10
CONECT      O22    1 C12
CONECT      S23    2 C9   C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 N18
CONECT      H12    1 N19
CONECT      H13    1 N19
CONECT      H14    1 N20
END   
HET    8Y4             37
HETNAM     8Y4 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)su
HETNAM   2 8Y4 lfanyl]-N-phenylacetamide
FORMUL      8Y4    C14 H14 N6 O2 S1

RESIDUE   8Y5     59
CONECT      C1     2 C15  N28
CONECT      C2     3 C4   C6   H1
CONECT      C3     3 C13  C5   H2
CONECT      C7     3 C9   C18  H3
CONECT      C8     3 C10  C18  H4
CONECT      C9     3 C7   C20  H5
CONECT      C10    3 C8   C20  H6
CONECT      C11    3 C15  C19  H7
CONECT      C12    3 C22  C17  H8
CONECT      C13    3 C3   N29  H9
CONECT      C14    3 C17  S35  H10
CONECT      C15    3 C1   C11  C4
CONECT      C16    3 C21  C5   C17
CONECT      C19    3 C11  C6   C26
CONECT      C20    3 C9   C10  S36
CONECT      C21    3 C16  N29  O34
CONECT      C22    3 C12  N30  S35
CONECT      C24    4 C27  H11  H12  H13
CONECT      C27    4 C24  S36  H14  H15
CONECT      N29    2 C13  C21
CONECT      C4     3 C2   C15  H16
CONECT      C5     3 C3   C16  H17
CONECT      C6     3 C2   C19  H18
CONECT      C17    3 C12  C14  C16
CONECT      C18    3 C7   C8   C25
CONECT      C23    3 C25  N30  O31
CONECT      C25    4 C18  C23  H19  H20
CONECT      C26    4 C19  O34  H21  H22
CONECT      N28    1 C1
CONECT      N30    3 C22  C23  H23
CONECT      O31    1 C23
CONECT      O32    1 S36
CONECT      O33    1 S36
CONECT      O34    2 C21  C26
CONECT      S35    2 C14  C22
CONECT      S36    4 C20  C27  O32  O33
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 N30
END   
HET    8Y5             59
HETNAM     8Y5 ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophe
HETNAM   2 8Y5 n-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
FORMUL      8Y5    C27 H23 N3 O4 S2

RESIDUE   8Y6     50
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   F1
CONECT      C7     3 C11  C16  C19
CONECT      C8     3 C9   C11  C23
CONECT      C9     3 C8   N1   C13
CONECT      N1     3 C9   C10  C15
CONECT      C10    3 N1   C11  C14
CONECT      C11    3 C7   C8   C10
CONECT      C12    3 C13  F2   C22
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C10  O1   O3
CONECT      C15    4 C1   N1  H151 H152
CONECT      O1     1 C14
CONECT      C16    3 C7   N2   O2
CONECT      N2     3 C16  C17  HA
CONECT      C17    3 N2   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C7   C18  H19
CONECT      O2     1 C16
CONECT      O3     2 C14  H3
CONECT      F1     1 C6
CONECT      C20    3 C3   O4   N3
CONECT      O4     1 C20
CONECT      N3     3 C20  C21  HB
CONECT      N4     2 C4   C21
CONECT      C21    3 N3   N4   H21
CONECT      F2     1 C12
CONECT      C22    3 C12  C23  C25
CONECT      C23    3 C8   C22  O5
CONECT      O5     2 C23  C24
CONECT      C25    3 C22  C24  H25
CONECT      C24    3 O5   C25  H24
CONECT      H2     1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H5     1 C5
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H3     1 O3
CONECT      HA     1 N2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HB     1 N3
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    8Y6             50
HETNAM     8Y6 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazol
HETNAM   2 8Y6 in-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo
HETNAM   3 8Y6 [2,3-e]indole-7-carboxylic acid
FORMUL      8Y6    C25 H14 F2 N4 O5

RESIDUE   8Y7     26
CONECT      C1     3 C2   C4   N9
CONECT      C2     3 C1   N10  N11
CONECT      C3     3 N9   N11  S17
CONECT      C4     3 C1   N12  O15
CONECT      C5     3 N10  N12  N13
CONECT      C6     3 C8   O14  O16
CONECT      C7     4 N11  H1   H2   H3
CONECT      C8     4 C6   S17  H4   H5
CONECT      N9     2 C1   C3
CONECT      N10    2 C2   C5
CONECT      N11    3 C2   C3   C7
CONECT      N12    3 C4   C5   H6
CONECT      N13    3 C5   H7   H8
CONECT      O14    2 C6   H9
CONECT      O15    1 C4
CONECT      O16    1 C6
CONECT      S17    2 C3   C8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N12
CONECT      H7     1 N13
CONECT      H8     1 N13
CONECT      H9     1 O14
END   
HET    8Y7             26
HETNAM     8Y7 [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulf
HETNAM   2 8Y7 anyl]acetic acid
FORMUL      8Y7    C8 H9 N5 O3 S1

RESIDUE   8Y8     50
CONECT      C1     2 C11  N23
CONECT      C2     3 C5   C11  H1
CONECT      C3     3 C6   C14  H2
CONECT      C4     3 C7   C14  H3
CONECT      C5     3 C2   C15  H4
CONECT      C6     3 C3   C16  H5
CONECT      C7     3 C4   C16  H6
CONECT      C8     3 C11  C12  H7
CONECT      C9     3 C13  C17  H8
CONECT      C10    3 C13  S29  H9
CONECT      C11    3 C1   C2   C8
CONECT      C12    3 C8   C13  C15
CONECT      C13    3 C9   C10  C12
CONECT      C14    3 C3   C4   C21
CONECT      C15    3 C5   C12  O28
CONECT      C16    3 C6   C7   S30
CONECT      C17    3 C9   N24  S29
CONECT      C18    3 C21  N24  O25
CONECT      C19    4 C22  H10  H11  H12
CONECT      C20    4 O28  H13  H14  H15
CONECT      C21    4 C14  C18  H16  H17
CONECT      C22    4 C19  S30  H18  H19
CONECT      N23    1 C1
CONECT      N24    3 C17  C18  H20
CONECT      O25    1 C18
CONECT      O26    1 S30
CONECT      O27    1 S30
CONECT      O28    2 C15  C20
CONECT      S29    2 C10  C17
CONECT      S30    4 C16  C22  O26  O27
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 N24
END   
HET    8Y8             50
HETNAM     8Y8 ~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-e
HETNAM   2 8Y8 thylsulfonylphenyl)ethanamide
FORMUL      8Y8    C22 H20 N2 O4 S2

RESIDUE   8Y9     39
CONECT      P      4 O5'  OP2  OP1  O1
CONECT      C2     3 N3   N11  N12
CONECT      N3     3 C2   C4   H1
CONECT      C4     4 N3   C5   N9   H2
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   H3
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H4
CONECT      N11    3 C2   H5   H6
CONECT      N12    2 C2   H7
CONECT      C2'    4 C1'  C3'  H8   H9
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 C3'  H11
CONECT      C4'    4 C3'  O4'  C5'  H12
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      O5'    2 P    C5'
CONECT      OP2    2 P    H15
CONECT      OP1    1 P
CONECT      O1     2 P    H16
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 N7
CONECT      H4     1 C1'
CONECT      H5     1 N11
CONECT      H6     1 N11
CONECT      H7     1 N12
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C4'
CONECT      H13    1 C5'
CONECT      H14    1 C5'
xxCONECT      H15    1 OP2
xxCONECT      H16    1 O1
END   
HET    8Y9             39
HETSYN     8Y9 (S)-Gh
HETNAM     8Y9 [(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-b
HETNAM   2 8Y9 is(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2
HETNAM   3 8Y9 -yl]methy l dihydrogen phosphate
FORMUL      8Y9    C9 H16 N5 O8 P1

RESIDUE   8YA     56
CONECT      C10    3 C09  C11 H101
CONECT      C13    4 C12 H131 H132 H133
CONECT      C20    3 N19  N21  C32
CONECT      C22    4 N21  C23 H221 H222
CONECT      C26    4 C25  C27 H262 H261
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C33
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  N07 H061
CONECT      N07    2 C06  N08
CONECT      N08    3 N07  C09 H081
CONECT      C09    3 C10  C05  N08
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C04  C11
CONECT      C14    3 C03  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  N17  C32
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19 H181
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  C22  C31
CONECT      C23    4 C22  N24 H232 H231
CONECT      N24    3 C23  C25  C30
CONECT      C25    3 C26  N24  O29
CONECT      C27    4 C26  N28 H272 H271
CONECT      N28    3 C27 H282 H281
CONECT      O29    1 C25
CONECT      C30    4 N24  C31 H301 H302
CONECT      C31    4 N21  C30 H311 H312
CONECT      C32    3 C20  C16  C33
CONECT      C33    3 C02  C32 H331
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H061    1 C06
CONECT     H081    1 N08
CONECT     H111    1 C11
CONECT     H181    1 C18
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H282    1 N28
CONECT     H281    1 N28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
END   
HET    8YA             56
HETSYN     8YA KRAS(G12C) inhibitor, aziridine form, bound form
HETNAM     8YA 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-
HETNAM   2 8YA 4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
FORMUL      8YA    C23 H23 Cl1 F1 N7 O1

RESIDUE   8YB     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   S3   H4   H5
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C6   H9
CONECT      C12    4 C9   C13  H10  H11
CONECT      C13    3 C12  O14  N15
CONECT      C16    3 N15  N17  S20
CONECT      C19    3 C21  C18  S20
CONECT      C21    3 C19  O22  C23
CONECT      C24    3 C23  C25  H12
CONECT      C27    3 C26  C28  H13
CONECT      C30    3 C31  C35  C18
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  CL3
CONECT      C35    3 C30  C34  H17
CONECT      S3     4 C2   O4   O5   C6
CONECT      C6     3 C7   C11  S3
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H18
CONECT      N17    2 C16  C18
CONECT      C18    3 C19  C30  N17
CONECT      S20    2 C16  C19
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C27  C25  H20
CONECT      C28    3 C27  C23  CL2
CONECT      CL2    1 C28
CONECT      CL3    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C35
CONECT      H18    1 N15
CONECT      H19    1 C25
CONECT      H20    1 C26
END   
HET    8YB             56
HETNAM     8YB ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3
HETNAM   2 8YB -thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
FORMUL      8YB    C26 H20 Cl2 N2 O4 S2

RESIDUE   8YC     40
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   C8
CONECT      N1     3 C5   C1   C2
CONECT      C1     4 N1   C6   C3   H1
CONECT      C6     2 C1   N2
CONECT      N2     1 C6
CONECT      C3     4 C1   C4   H2   H3
CONECT      C4     4 C3   C2   H4   H5
CONECT      C2     4 N1   C4   C7   H6
CONECT      C7     2 C2   N3
CONECT      N3     1 C7
CONECT      C8     4 C5   N4   H9   H10
CONECT      N4     3 C8   C9   H11
CONECT      C9     4 N4   C14  C10  C13
CONECT      C14    4 C9   O2   H13  H14
CONECT      O2     2 C14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C9   C12  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C2
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 N4
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 O2
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
END   
HET    8YC             40
HETNAM     8YC (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethan
HETNAM   2 8YC oyl]pyrrolidine-2,5-dicarbonitrile
FORMUL      8YC    C14 H20 N4 O2

RESIDUE   8YD     54
CONECT      C10    3 C09  C11 H101
CONECT      C13    4 C12 H132 H131 H133
CONECT      C20    3 N19  N21  C31
CONECT      C22    4 N21  C23 H222 H221
CONECT      C26    4 C25  C27 H261 H262
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C32
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  N07 H061
CONECT      N07    2 C06  N08
CONECT      N08    3 N07  C09 H081
CONECT      C09    3 C10  C05  N08
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C04  C11
CONECT      C14    3 C03  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  N17  C31
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19 H181
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  C22  C30
CONECT      C23    4 C22  N24 H232 H231
CONECT      N24    3 C23  C25  C29
CONECT      C25    3 C26  N24  O28
CONECT      C27    4 C26 H271 H273 H272
CONECT      O28    1 C25
CONECT      C29    4 N24  C30 H291 H292
CONECT      C30    4 N21  C29 H301 H302
CONECT      C31    3 C20  C16  C32
CONECT      C32    3 C02  C31 H321
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H133    1 C13
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H061    1 C06
CONECT     H081    1 N08
CONECT     H111    1 C11
CONECT     H181    1 C18
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
END   
HET    8YD             54
HETSYN     8YD KRAS(G12C) inhibitor, acrylamide form, bound form
HETNAM     8YD 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)qui
HETNAM   2 8YD nazolin-4-yl]piperazin-1-yl}propan-1-one
FORMUL      8YD    C23 H22 Cl1 F1 N6 O1

RESIDUE   8YE     37
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  H4   H5
CONECT      CAC    4 CAB  CAD  H6   H7
CONECT      CAD    3 CAC  CAE  OAH
CONECT      CAE    3 CAD  CAF  H8
CONECT      OAH    2 CAD  NAG
CONECT      NAG    2 OAH  CAF
CONECT      CAF    3 CAE  NAG  CAI
CONECT      CAI    3 CAF  OAJ  NAK
CONECT      OAJ    1 CAI
CONECT      NAK    3 CAI  CAL  CAR
CONECT      CAL    3 NAK  CAM  H9
CONECT      CAR    3 NAK  CAQ  H10
CONECT      CAQ    3 CAR  CAM  NAP
CONECT      CAM    3 CAL  CAQ  CAN
CONECT      CAN    3 CAM  NAO  H11
CONECT      NAO    2 CAN  NAP
CONECT      NAP    3 CAQ  NAO  CAS
CONECT      CAS    4 NAP  CAT  H12  H13
CONECT      CAT    4 CAS  OAU  H14  H15
CONECT      OAU    2 CAT  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAE
CONECT      H9     1 CAL
CONECT      H10    1 CAR
CONECT      H11    1 CAN
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 OAU
END   
HET    8YE             37
HETNAM     8YE [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propy
HETNAM   2 8YE l-1,2-oxazol-3-yl)methanone
FORMUL      8YE    C14 H16 N4 O3

RESIDUE   8YF     40
CONECT      C62    4 C61  H1   H2   H3
CONECT      C61    4 C62  O62  C6   H4
CONECT      O62    2 C61  H5
CONECT      C6     4 C61  C7   C5   H6
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H7
CONECT      C5     4 C6   C1   N4   H8
CONECT      C1     4 C5   C2   H9   H10
CONECT      N4     3 C5   C3   H11
CONECT      C3     3 N4   C31  C2
CONECT      C31    3 C3   O31  O32
CONECT      O31    1 C31
CONECT      O32    2 C31  H12
CONECT      C2     3 C1   C3   S21
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  C23  H13  H14
CONECT      C23    4 C22  N24  H15  H16
CONECT      N24    3 C23  C25  H20
CONECT      C25    3 N24  N26  H17
CONECT      N26    2 C25  H18
CONECT      H1     1 C62
CONECT      H2     1 C62
CONECT      H3     1 C62
CONECT      H4     1 C61
CONECT      H5     1 O62
CONECT      H6     1 C6
CONECT      H7     1 O72
CONECT      H8     1 C5
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N4
CONECT      H12    1 O32
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 N26
CONECT      H20    1 N24
END   
HET    8YF             40
HETSYN     8YF Imipenem, hydrolyzed form
HETNAM     8YF (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan
HETNAM   2 8YF -2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1
HETNAM   3 8YF H-pyrrole -5-carboxylic acid
FORMUL      8YF    C12 H19 N3 O5 S1

RESIDUE   8YH     36
CONECT      CAE    4 CAH  NAB  H1   H18
CONECT      CAH    4 CAE  CAI  H2   H19
CONECT      CAI    4 CAH  CAK  CAG  H20
CONECT      CAK    4 CAI  H3   H4   H5
CONECT      CAG    4 CAI  CAD  H6   H21
CONECT      CAD    4 CAG  NAB  H7   H22
CONECT      NAB    3 CAE  CAD  CAA
CONECT      CAA    3 NAB  OAC  NAF
CONECT      OAC    1 CAA
CONECT      NAF    3 CAA  CAJ  H8
CONECT      CAJ    4 NAF  CAL  H9   H10
CONECT      CAL    4 CAJ  CAM  H11  H12
CONECT      CAM    4 CAL  CAN  H13  H14
CONECT      CAN    4 CAM  H15  H16  H17
CONECT      H1     1 CAE
CONECT      H2     1 CAH
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAG
CONECT      H7     1 CAD
CONECT      H8     1 NAF
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAE
CONECT      H19    1 CAH
CONECT      H20    1 CAI
CONECT      H21    1 CAG
CONECT      H22    1 CAD
END   
HET    8YH             36
HETNAM     8YH ~{N}-butyl-4-methyl-piperidine-1-carboxamide
FORMUL      8YH    C11 H22 N2 O1

RESIDUE   8YI     26
CONECT      C10    3 C09  C11  N14
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  H2
CONECT      C02    3 C03  O01  O15
CONECT      C03    4 C02  C09  N04  H3
CONECT      C05    3 C06  N04  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  N04  H7
CONECT      C09    4 C10  C03  H8   H9
CONECT      C11    3 C10  N12  H10
CONECT      N04    3 C03  C05  C08
CONECT      N14    3 C10  C13  H11
CONECT      O01    2 C02  H12
CONECT      O15    1 C02
CONECT      H2     1 C13
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 N14
CONECT      H12    1 O01
END   
HET    8YI             26
HETNAM     8YI (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic a
HETNAM   2 8YI cid
FORMUL      8YI    C10 H11 N3 O2

RESIDUE   8YJ     31
CONECT      CAA    3 CAB  CAF  CAP
CONECT      CAB    3 CAA  CAC  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  SAG
CONECT      CAH    4 CAI  SAG  H5   H6
CONECT      CAI    3 CAH  CAJ  OAS
CONECT      CAJ    3 CAI  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H7
CONECT      CAL    3 CAK  CAM  H8
CONECT      CAM    3 CAL  CAN  CLA
CONECT      CAN    3 CAM  CAO  H9
CONECT      CAO    3 CAJ  CAN  H10
CONECT      CAP    3 CAA  OAQ  OAR
CONECT      OAQ    2 CAP  H11
CONECT      OAR    1 CAP
CONECT      OAS    1 CAI
CONECT      SAG    2 CAF  CAH
CONECT      CLA    1 CAM
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 OAQ
END   
HET    8YJ             31
HETNAM     8YJ 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid
FORMUL      8YJ    C15 H11 Cl1 O3 S1

RESIDUE   8YL     54
CONECT      CAA    4 CAU  H1   H2   H3
CONECT      CAU    4 CAA  OAJ  CBA  H4
CONECT      OAJ    2 CAU  H5
CONECT      CBA    4 CAU  CAQ  CAZ  H6
CONECT      CAQ    3 CBA  OAI  OAF
CONECT      OAI    2 CAQ  H7
CONECT      OAF    1 CAQ
CONECT      CAZ    4 CBA  CAV  NAN  H8
CONECT      CAV    4 CAZ  CAB  CAT  H9
CONECT      CAB    4 CAV  H10  H11  H12
CONECT      NAN    3 CAZ  CAS  H13
CONECT      CAS    3 NAN  CAP  CAT
CONECT      CAP    3 CAS  OAH  OAE
CONECT      OAH    1 CAP
CONECT      OAE    2 CAP  H14
CONECT      CAT    3 CAV  CAS  SAO
CONECT      SAO    2 CAT  CG
CONECT      CG     4 SAO  CB   CD   H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CD     4 CG   N    H18  H19
CONECT      N      3 CD   CA   H20
CONECT      CA     4 CB   N    C    H22
CONECT      C      3 CA   O    NAY
CONECT      O      1 C
CONECT      NAY    3 C    CAD  CAC
CONECT      CAD    4 NAY  H23  H24  H25
CONECT      CAC    4 NAY  H26  H27  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAU
CONECT      H5     1 OAJ
CONECT      H6     1 CBA
CONECT      H7     1 OAI
CONECT      H8     1 CAZ
CONECT      H9     1 CAV
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 NAN
CONECT      H14    1 OAE
CONECT      H15    1 CG
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CD
CONECT      H19    1 CD
CONECT      H20    1 N
CONECT      H22    1 CA
CONECT      H23    1 CAD
CONECT      H24    1 CAD
CONECT      H25    1 CAD
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAC
END   
HET    8YL             54
HETSYN     8YL Meropenem, hydrolyzed form
HETNAM     8YL (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-bu
HETNAM   2 8YL tan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-
HETNAM   3 8YL yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxyl
HETNAM   4 8YL ic acid
FORMUL      8YL    C17 H27 N3 O6 S1

RESIDUE   8YM     31
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   H2
CONECT      C2     3 C1   C3   C7
CONECT      C6     3 C5   C7   H3
CONECT      C      4 C1   H4   H5   H6
CONECT      O      1 C1
CONECT      C1     3 C2   C    O
CONECT      C10    3 C11  C9   H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  C8
CONECT      C14    3 C13  O1   O2
CONECT      C3     3 C4   C2   H10
CONECT      C7     3 C2   C6   S
CONECT      C8     3 C13  C9   S
CONECT      C9     3 C10  C8   H11
CONECT      O1     2 C14  H12
CONECT      O2     1 C14
CONECT      S      2 C7   C8
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 O1
END   
HET    8YM             31
HETNAM     8YM 2-[(2-acetylphenyl)sulfanyl]benzoic acid
FORMUL      8YM    C15 H12 O3 S1

RESIDUE   8YN     34
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   O2   N3
CONECT      C4     3 N3   N4   N5
CONECT      C6     3 C1   N5   H6
CONECT      O1P    2 P    H1
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H52' H51'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   O4'  C2'  H1'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      N4     3 C4   H41  H42
CONECT      N5     2 C4   C6
CONECT      C2'    4 C1'  C3' H22' H21'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H4
CONECT      H6     1 C6
xxCONECT      H1     1 O1P
CONECT     H52'    1 C5'
CONECT     H51'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H22'    1 C2'
CONECT     H21'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
CONECT      O3P    2 P    H2
xxCONECT      H2     1 O3P
END   
HET    8YN             34
HETNAM     8YN Pseudoisocytidine
FORMUL      8YN    C9 H14 N3 O7 P1

RESIDUE   8YO     22
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      C7     4 O1   H4   H5   H6
CONECT      C8     3 C5   C9   H7
CONECT      C9     3 C8   C10  O7
CONECT      C10    3 C9   O3   O2
CONECT      O1     2 C1   C7
CONECT      O3     1 C10
CONECT      O7     2 C6   C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      O2     2 C10  H8
CONECT      H8     1 O2
END   
HET    8YO             22
HETNAM     8YO 7-methoxy-1-benzofuran-2-carboxylic acid
FORMUL      8YO    C10 H8 O4

RESIDUE   8YP     31
CONECT      C1     4 C2   H2   H3   H1
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H7   H6
CONECT      C4     4 C3   C5   H9   H8
CONECT      C5     4 C4   C6   H11  H10
CONECT      C6     4 C5   C7   H13  H12
CONECT      C7     4 C6   C8   H15  H14
CONECT      C8     4 C7   H17  H18  C9
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H13    1 C6
CONECT      H12    1 C6
CONECT      H15    1 C7
CONECT      H14    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      C9     4 C8   C10  H16  H19
CONECT      C10    3 C9   O1   H20
CONECT      O1     1 C10
CONECT      H16    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
END   
HET    8YP             31
HETNAM     8YP decanal
FORMUL      8YP    C10 H20 O1

RESIDUE   8YQ     81
CONECT      C14    3 C15  C12  C23
CONECT      C13    4 C12  H1   H2   H3
CONECT      C15    3 C14  C16  C22
CONECT      C17    3 C16  O3   C18
CONECT      C16    3 C15  C17  H4
CONECT      C8     3 C9   C7   H5
CONECT      C10    4 C11  O1   H6   H7
CONECT      C9     3 C8   O1   C26
CONECT      N1     3 C30  C31  H8
CONECT      C12    3 C14  C13  C11
CONECT      C11    3 C10  C12  C25
CONECT      O3     2 C17  C20
CONECT      C1     3 C2   C    C35
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   C35
CONECT      C6     4 C5   O    H13  H14
CONECT      C7     3 C8   O    C28
CONECT      O5     2 C34  H15
CONECT      N      3 C    H16  H17
CONECT      C      4 C1   N    H19  H20
CONECT      O      2 C6   C7
CONECT      CL     1 C26
CONECT      O1     2 C10  C9
CONECT      O2     2 C18  C19
CONECT      O4     2 C31  H21
CONECT      O6     1 C34
CONECT      C18    3 C17  O2   C21
CONECT      C19    3 O2   C20  H22
CONECT      C20    3 O3   C19  H23
CONECT      C21    3 C18  C22  H24
CONECT      C22    3 C15  C21  H25
CONECT      C23    3 C14  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C11  C24  H28
CONECT      C26    3 C9   CL   C27
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C7   C27  C29
CONECT      C29    4 C28  C30  H30  H31
CONECT      C30    4 N1   C29  C33  H32
CONECT      C31    4 N1   O4   C32  H33
CONECT      C32    4 C31  C33  H34  H35
CONECT      C33    4 C30  C32  C34  H36
CONECT      C34    3 O5   O6   C33
CONECT      C35    3 C1   C5   H37
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 N1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 O5
CONECT      H16    1 N
CONECT      H17    1 N
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 O4
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C35
END   
HET    8YQ             81
HETNAM     8YQ (2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]metho
HETNAM   2 8YQ xy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methox
HETNAM   3 8YQ y]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-
HETNAM   4 8YQ carboxylic acid
FORMUL      8YQ    C36 H35 Cl1 N2 O7

RESIDUE   8YR     21
CONECT      CA     4 N    CB   C    H8
CONECT      N      3 CA   H9   H2
CONECT      CB     4 CA   CG2  CG1  H10
CONECT      CG2    4 CB   CD2  H12  H13
CONECT      CG1    4 CB   OD1  H16  H17
CONECT      C      3 CA   O    OXT
CONECT      CD2    4 CG2  OD1  H20  H21
CONECT      O      1 C
CONECT      OD1    2 CG1  CD2
CONECT      H8     1 CA
CONECT      H9     1 N
CONECT      H10    1 CB
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H16    1 CG1
CONECT      H17    1 CG1
CONECT      H20    1 CD2
CONECT      H21    1 CD2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    8YR             21
HETNAM     8YR (2S)-2-azanyl-2-[(3R)-oxolan-3-yl]ethanoic acid
FORMUL      8YR    C6 H11 N1 O3

RESIDUE   8YT     46
CONECT      CAO    4 CAP  NAN  H1   H2
CONECT      CAP    4 CAO  CAQ  H3   H4
CONECT      CAQ    4 CAP  CAT  CAR  H5
CONECT      CAT    3 CAQ  OAU  NAV
CONECT      OAU    1 CAT
CONECT      NAV    3 CAT  H6   H7
CONECT      CAR    4 CAQ  CAS  H8   H9
CONECT      CAS    4 CAR  NAN  H10  H11
CONECT      NAN    3 CAO  CAS  CAL
CONECT      CAL    3 NAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    4 CAL  CAJ  H12  H13
CONECT      CAJ    4 CAK  CAH  H14  H15
CONECT      CAH    3 CAJ  OAI  CAG
CONECT      OAI    2 CAH  CAE
CONECT      CAG    3 CAH  CAF  H16
CONECT      CAF    3 CAG  CAE  H17
CONECT      CAE    3 OAI  CAF  CAD
CONECT      CAD    4 CAE  CAC  CAB  H18
CONECT      CAC    4 CAD  CAB  H19  H20
CONECT      CAB    4 CAD  CAC  CAA  H21
CONECT      CAA    4 CAB  H22  H23  H24
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 NAV
CONECT      H7     1 NAV
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAG
CONECT      H17    1 CAF
CONECT      H18    1 CAD
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAB
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
END   
HET    8YT             46
HETNAM     8YT 1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]p
HETNAM   2 8YT ropanoyl]piperidine-4-carboxamide
FORMUL      8YT    C17 H24 N2 O3

RESIDUE   8YU     23
CONECT      C2     4 N1   C3   H26  H27
CONECT      N1     3 C2   H35  H2
CONECT      C41    4 C4   H40  H41  H42
CONECT      C4     3 C41  C5   C3
CONECT      C5     3 C4   C6   H43
CONECT      C6     3 C5   C7   H44
CONECT      C7     3 C6   C8   H45
CONECT      C8     3 C7   C81  C3
CONECT      C81    4 C8   H46  H47  H48
CONECT      C3     3 C2   C4   C8
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H35    1 N1
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C5
CONECT      H44    1 C6
CONECT      H45    1 C7
CONECT      H46    1 C81
CONECT      H47    1 C81
CONECT      H48    1 C81
CONECT      H2     1 N1
END   
HET    8YU             23
HETNAM     8YU (2,6-dimethylphenyl)methanamine
FORMUL      8YU    C9 H13 N1

RESIDUE   8YV     23
CONECT      C4     4 O4   C3   C5   H4
CONECT      C2     3 C1   O2   C3
CONECT      O4     2 C4   HO4
CONECT      O1A    1 C1
CONECT      C1     3 C2   O1A  O1B
CONECT      O1B    2 C1  HO1B
CONECT      O2     1 C2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT     HO1B    1 O1B
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    8YV             23
HETSYN     8YV (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid; D-f
HETSYN   2 8YV ructosonic acid
HETNAM     8YV 2-keto-D-gluconic acid
FORMUL      8YV    C6 H10 O7

RESIDUE   8YW     38
CONECT      O24    1 N23
CONECT      O25    1 N23
CONECT      N23    3 O24  O25  C3
CONECT      C3     3 N23  C4   C2
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   C6   H4
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 C6   O22  C9   H5
CONECT      O22    2 C7   H6
CONECT      C9     4 C7   N10  H7   H8
CONECT      N10    3 C9   C11  H9
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C18  C14
CONECT      C18    3 C13  C17  H10
CONECT      C17    3 C18  O19  C16
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  O21  H11  H15
CONECT      O21    2 C20  C16
CONECT      C16    3 C17  O21  C15
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C7
CONECT      H6     1 O22
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N10
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H15    1 C20
END   
HET    8YW             38
HETNAM     8YW ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-b
HETNAM   2 8YW enzodioxole-5-carboxamide
FORMUL      8YW    C16 H14 N2 O6

RESIDUE   8YX     15
CONECT      C02    3 C03  C09  N01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C06  BR1
CONECT      C06    3 C04  C07 H061
CONECT      C07    3 C06  C09  BR2
CONECT      C09    3 C02  C07  O10
CONECT      N01    3 C02 H011 H012
CONECT      O10    2 C09 H101
CONECT      BR1    1 C04
CONECT      BR2    1 C07
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H101    1 O10
END   
HET    8YX             15
HETNAM     8YX 2-azanyl-4,6-bis(bromanyl)phenol
FORMUL      8YX    C6 H5 Br2 N O

RESIDUE   8YZ     78
CONECT      N1     1 C15
CONECT      C15    2 N1   C14
CONECT      C14    3 C15  C13  C16
CONECT      C13    3 C14  C12  H1
CONECT      C12    3 C13  C11  H2
CONECT      C11    3 C12  C10  H3
CONECT      C16    3 C14  C10  H4
CONECT      C10    3 C11  C16  C9
CONECT      C9     4 C10  O3   H5   H6
CONECT      O3     2 C9   C8
CONECT      C8     3 O3   C4   C17
CONECT      C4     3 C8   C3   C5
CONECT      C3     4 C4   N    H7   H8
CONECT      N      3 C3   C1   H9
CONECT      C1     4 N    C2   C    H11
CONECT      C2     3 C1   O2   O1
CONECT      O2     1 C2
CONECT      O1     2 C2   H12
CONECT      C      4 C1   O    H13  H14
CONECT      O      2 C    H15
CONECT      C17    3 C8   C18  H16
CONECT      C18    3 C17  C6   O4
CONECT      C6     3 C18  C7   C5
CONECT      C7     4 C6   H17  H18  H19
CONECT      C5     3 C4   C6   H20
CONECT      O4     2 C18  C19
CONECT      C19    4 O4   C20  H21  H22
CONECT      C20    3 C19  C34  C21
CONECT      C34    3 C20  C33  H23
CONECT      C33    3 C34  C32  H24
CONECT      C32    3 C33  C23  H25
CONECT      C23    3 C32  C21  C24
CONECT      C21    3 C20  C23  C22
CONECT      C22    4 C21  H26  H27  H28
CONECT      C24    3 C23  C31  C25
CONECT      C31    3 C24  C30  H29
CONECT      C30    3 C31  C27  H30
CONECT      C27    3 C30  O5   C26
CONECT      O5     2 C27  C28
CONECT      C28    4 O5   C29  H31  H32
CONECT      C29    4 C28  O6   H33  H34
CONECT      O6     2 C29  C26
CONECT      C26    3 C27  O6   C25
CONECT      C25    3 C24  C26  H35
CONECT      H1     1 C13
CONECT      H2     1 C12
CONECT      H3     1 C11
CONECT      H4     1 C16
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N
CONECT      H11    1 C1
CONECT      H12    1 O1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 O
CONECT      H16    1 C17
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C5
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C34
CONECT      H24    1 C33
CONECT      H25    1 C32
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C31
CONECT      H30    1 C30
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C25
END   
HET    8YZ             78
HETNAM     8YZ (2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihyd
HETNAM   2 8YZ ro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-met
HETNAM   3 8YZ hyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
FORMUL      8YZ    C35 H34 N2 O7

RESIDUE   8Z0    102
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      C7     4 O1   H4   H5   H6
CONECT      C8     3 C5   C9   H7
CONECT      C9     3 C8   C10  O7
CONECT      C10    3 C9   O3   N2
CONECT      O1     2 C1   C7
CONECT      O3     1 C10
CONECT      O7     2 C6   C9
CONECT      C11    4 N2   C12  C16  H8
CONECT      N2     3 C10  C11  H9
CONECT      C12    4 C11  C13  C15  H10
CONECT      C13    4 C12  C14  H12  H13
CONECT      C15    4 C12  O8   H16  H17
CONECT      C16    3 C11  O    N3
CONECT      C14    4 C13  O8   H20  H21
CONECT      O      1 C16
CONECT      O8     2 C15  C14
CONECT      C26    3 O4   C25  N4
CONECT      N3     3 C16  C17  H15
CONECT      O4     1 C26
CONECT      C25    4 C26  C17  O2   H39
CONECT      C19    3 C18  C20  C24
CONECT      C18    4 C19  C17  H32  H33
CONECT      C22    3 C21  C23  H36
CONECT      C17    4 N3   C25  C18  H14
CONECT      O2     2 C25  H22
CONECT      C20    3 C19  C21  H31
CONECT      C24    3 C19  C23  H38
CONECT      C21    3 C22  C20  H34
CONECT      C23    3 C22  C24  H37
CONECT      C32    3 O5   C27  N5
CONECT      N4     3 C26  C27  C31
CONECT      O5     1 C32
CONECT      C27    4 C32  N4   C28  H11
CONECT      C28    4 C27  C29  C30  S2
CONECT      C31    4 N4   S2   H18  H19
CONECT      C29    4 C28  H23  H24  H25
CONECT      C30    4 C28  H28  H29  H30
CONECT      S2     2 C28  C31
CONECT      C33    4 N5   C34  H26  H27
CONECT      N5     3 C32  C33  H35
CONECT      C41    4 C35  H40  H41  H42
CONECT      C35    3 C41  C36  C34
CONECT      C36    3 C35  C37  H43
CONECT      C37    3 C36  C38  H44
CONECT      C38    3 C37  C39  H45
CONECT      C39    3 C38  C40  C34
CONECT      C40    4 C39  H46  H47  H48
CONECT      C34    3 C33  C35  C39
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 N2
CONECT      H10    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H15    1 N3
CONECT      H39    1 C25
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H36    1 C22
CONECT      H14    1 C17
CONECT      H22    1 O2
CONECT      H31    1 C20
CONECT      H38    1 C24
CONECT      H34    1 C21
CONECT      H37    1 C23
CONECT      H11    1 C27
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H35    1 N5
CONECT      H40    1 C41
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C36
CONECT      H44    1 C37
CONECT      H45    1 C38
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H48    1 C40
END   
HET    8Z0            102
HETSYN     8Z0 KNI-1657
HETNAM     8Z0 (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)
HETNAM   2 8Z0 -2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)
HETNAM   3 8Z0 -oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butan
HETNAM   4 8Z0 oyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
FORMUL      8Z0    C41 H48 N4 O8 S1

RESIDUE   8Z1     55
CONECT      NAU    1 CAT
CONECT      CAT    2 NAU  CAP
CONECT      CAP    3 CAT  CAO  CAK
CONECT      CAO    3 CAP  NAY  OAN
CONECT      NAY    3 CAO  H1   H2
CONECT      OAN    2 CAO  CAM
CONECT      CAM    3 OAN  NAX  CAL
CONECT      NAX    3 CAM  NAW  H3
CONECT      NAW    2 NAX  CAV
CONECT      CAV    3 NAW  CAZ  CAL
CONECT      CAZ    4 CAV  H4   H5   H6
CONECT      CAL    3 CAM  CAV  CAK
CONECT      CAK    4 CAP  CAL  CAQ  CAD
CONECT      CAQ    4 CAK  CAS  CAR  H7
CONECT      CAS    4 CAQ  H8   H9   H10
CONECT      CAR    4 CAQ  H11  H12  H13
CONECT      CAD    3 CAK  CAC  CAE
CONECT      CAC    3 CAD  CAA  H14
CONECT      CAE    3 CAD  CAF  H15
CONECT      CAF    3 CAE  CAG  CAB
CONECT      CAG    4 CAF  FAI  FAJ  FAH
CONECT      FAI    1 CAG
CONECT      FAJ    1 CAG
CONECT      FAH    1 CAG
CONECT      CAB    3 CAF  CAA  H16
CONECT      CAA    3 CAC  CAB  NBA
CONECT      NBA    3 CAA  CBB  CBE
CONECT      CBB    4 NBA  CBC  H17  H18
CONECT      CBC    4 CBB  CBD  H19  H20
CONECT      CBD    4 CBC  CBE  H21  H22
CONECT      CBE    4 NBA  CBD  H23  H24
CONECT      H1     1 NAY
CONECT      H2     1 NAY
CONECT      H3     1 NAX
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H7     1 CAQ
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAC
CONECT      H15    1 CAE
CONECT      H16    1 CAB
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBE
END   
HET    8Z1             55
HETNAM     8Z1 (4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-
HETNAM   2 8Z1 1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-
HETNAM   3 8Z1 c]pyrazole-5-carbonitrile
FORMUL      8Z1    C22 H24 F3 N5 O1

RESIDUE   8Z2    117
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      C10    4 C11  CA9 H102 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11 H122 H123 H121
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'2 H5'1
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H3
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2   H4
CONECT      O22    1 P2
CONECT      O7     2 P2   CPA
CONECT      CPA    4 O7   CPB HPA2 HPA1
CONECT      CPB    4 CPA  CP8  CP7  CP9
CONECT      CP8    4 CPB  OP3  CP6  HP8
CONECT      CP7    4 CPB HP72 HP71 HP73
CONECT      CP9    4 CPB HP93 HP91 HP92
CONECT      OP3    2 CP8  HP3
CONECT      CP6    3 CP8  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP42 HP41
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP22 HP21
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H5
CONECT      O32    1 P3
CONECT      O33    2 P3   H6
CONECT      CA1    3 S    CA2  OA1
CONECT      CA2    3 CA1  CA3 HA21
CONECT      OA1    1 CA1
CONECT      CA3    3 CA2  CA4 HA31
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA52 HA51
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA72 HA71
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 C10  CA8 HA91 HA92
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
xxCONECT      H3     1 O12
xxCONECT      H4     1 O21
CONECT     HPA2    1 CPA
CONECT     HPA1    1 CPA
CONECT      HP8    1 CP8
CONECT     HP72    1 CP7
CONECT     HP71    1 CP7
CONECT     HP73    1 CP7
CONECT     HP93    1 CP9
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP42    1 CP4
CONECT     HP41    1 CP4
CONECT      HP1    1 NP1
CONECT     HP22    1 CP2
CONECT     HP21    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H5     1 O31
xxCONECT      H6     1 O33
CONECT     HA21    1 CA2
CONECT     HA31    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA52    1 CA5
CONECT     HA51    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA72    1 CA7
CONECT     HA71    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
END   
HET    8Z2            117
HETNAM     8Z2 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(
HETNAM   2 8Z2 6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-y
HETNAM   3 8Z2 l]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]o
HETNAM   4 8Z2 xy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamin
HETNAM   5 8Z2 o]ethyl] (~{E})-dodec-2-enethioate
FORMUL      8Z2    C33 H56 N7 O17 P3 S1

RESIDUE   8Z3     70
CONECT      C10    3 C11  C12  C09
CONECT      C11    4 C10  H1   H2   H3
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  N14  C27
CONECT      C15    4 C16  N14  H4   H5
CONECT      F19    1 C18
CONECT      C18    3 F19  C20  C17
CONECT      C20    3 C18  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C16  H8
CONECT      C17    3 C12  C18  C16
CONECT      C16    3 C15  C22  C17
CONECT      N14    3 C13  C15  S23
CONECT      S23    4 N14  O26  C24  O25
CONECT      O26    1 S23
CONECT      C24    4 S23  H9   H10  H11
CONECT      O25    1 S23
CONECT      C27    3 C13  C28  C29
CONECT      C28    4 C27  H12  H13  H14
CONECT      C29    3 C27  C30  C09
CONECT      C30    4 C29  O31  C36  H15
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  C34  C35
CONECT      C33    4 C32  H16  H17  H18
CONECT      C34    4 C32  H19  H20  H21
CONECT      C35    4 C32  H22  H23  H24
CONECT      C36    3 C30  O37  O38
CONECT      O37    2 C36  H25
CONECT      O38    1 C36
CONECT      C09    3 C10  C29  C05
CONECT      C05    3 C09  C06  C04
CONECT      C06    3 C05  O07  C08
CONECT      O07    2 C06  H26
CONECT      C08    3 C06  C02  H27
CONECT      C02    3 C08  C01  C03
CONECT      C01    4 C02  H28  H29  H30
CONECT      C03    3 C02  C04  H31
CONECT      C04    3 C05  C03  H32
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C30
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 O37
CONECT      H26    1 O07
CONECT      H27    1 C08
CONECT      H28    1 C01
CONECT      H29    1 C01
CONECT      H30    1 C01
CONECT      H31    1 C03
CONECT      H32    1 C04
END   
HET    8Z3             70
HETNAM     8Z3 (2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidany
HETNAM   2 8Z3 l-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2
HETNAM   3 8Z3 -methylpropan-2-yl)oxy]ethanoic acid
FORMUL      8Z3    C29 H32 F N O6 S

RESIDUE   8Z4     69
CONECT      O3     1 C28
CONECT      C28    3 O3   N    C27
CONECT      N      3 C28  C1   N1
CONECT      C1     4 N    C2   C    H1
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C27    4 C28  C26  C22  H27
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C27  C23  C3   H22
CONECT      C3     3 C22  N1   C4
CONECT      N1     2 N    C3
CONECT      C4     3 C3   C21  C5
CONECT      C21    3 C4   C9   H21
CONECT      C9     3 C21  C7   C10
CONECT      C7     3 C9   O    C6
CONECT      O      2 C7   C8
CONECT      C8     4 O   H81C H82C H83C
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    3 C9   C20  C11
CONECT      C20    3 C10  C19  H20
CONECT      C19    3 C20  C13  H19
CONECT      C13    3 C19  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C13  O2   N2
CONECT      O2     1 C14
CONECT      N2     3 C14  C18  C15
CONECT      C18    4 N2   C17 H181 H182
CONECT      C17    4 C18  O1   C16  H17
CONECT      O1     2 C17  HA
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 N2   C16 H151 H152
CONECT      H27    1 C27
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 C21
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H20    1 C20
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      HA     1 O1
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    8Z4             69
HETNAM     8Z4 (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
FORMUL      8Z4    C29 H33 N3 O4

RESIDUE   8Z5     15
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   I
CONECT      C6     3 C5   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      I      1 C5
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C6   C2   C
CONECT      C      4 C1   BR   H5   H6
CONECT      BR     1 C
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C
CONECT      H6     1 C
END   
HET    8Z5             15
HETNAM     8Z5 Alpha-Bromo-3-Iodotoluene
FORMUL      8Z5    C7 H6 Br1 I1

RESIDUE   8Z6     24
CONECT      CAA    3 CAB  H1   H2
CONECT      CAB    3 CAA  CAC  CAM
CONECT      CAC    3 CAB  CAE  OAD
CONECT      CAE    4 CAC  CAF  H5   H6
CONECT      CAF    4 CAE  CAG  CAL  H7
CONECT      CAG    3 CAF  CAH  SAK
CONECT      CAH    3 CAG  CAI  H9
CONECT      CAI    3 CAH  CAJ  H10
CONECT      CAJ    3 CAI  SAK  H11
CONECT      CAL    4 CAF  CAM  H13  H14
CONECT      CAM    3 CAB  CAL  OAN
CONECT      OAD    1 CAC
CONECT      OAN    1 CAM
CONECT      SAK    2 CAG  CAJ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H13    1 CAL
CONECT      H14    1 CAL
END   
HET    8Z6             24
HETNAM     8Z6 2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione
FORMUL      8Z6    C11 H10 O2 S1

RESIDUE   8Z7     49
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    4 N1   C15  H3   H4
CONECT      C5     4 C4   N2   C1   H5
CONECT      C6     3 N2   N3   O
CONECT      C11    3 C10  C12  C13
CONECT      C7     3 C8   C12  N3
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C7   H9
CONECT      C13    4 C11  F3   F1   F2
CONECT      N1     3 C14  C3   C2
CONECT      N2     3 C5   C6   H11
CONECT      C3     4 C4   N1   H12  H13
CONECT      N3     3 C6   C7   H14
CONECT      F3     1 C13
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      O      1 C6
CONECT      C1     4 C5   C2   H15  H16
CONECT      C2     4 N1   C1   H17  H18
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      C18    3 C19  C17  H21
CONECT      C17    3 C18  C16  H22
CONECT      C16    3 C15  C17  H23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N3
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C16
END   
HET    8Z7             49
HETNAM     8Z7 N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)pheny
HETNAM   2 8Z7 l]urea
FORMUL      8Z7    C20 H22 F3 N3 O1

RESIDUE   8Z8     46
CONECT      CAA    3 CAB  CAF  CAL
CONECT      CAB    3 CAA  NAC  NAH
CONECT      CAD    3 NAC  NAE  NBC
CONECT      CAF    3 CAA  NAE  CL1
CONECT      CAI    4 CAJ  CAV  OAW  H1
CONECT      CAJ    4 CAI  CAK  H2   H3
CONECT      CAK    4 CAJ  CAY  NAH  H4
CONECT      CAL    3 CAA  CAM  CAQ
CONECT      CAM    3 CAL  CAN  FAS
CONECT      CAN    3 CAM  CAO  H5
CONECT      CAO    3 CAN  CAP  FAR
CONECT      CAP    3 CAO  CAQ  H6
CONECT      CAQ    3 CAL  CAP  FAT
CONECT      CAU    4 CAV  CAZ  NAH  H7
CONECT      CAV    4 CAI  CAU  H8   H9
CONECT      CAX    4 OAW  H10  H11  H12
CONECT      CAY    4 CAK  CAZ  H13  H14
CONECT      CAZ    4 CAU  CAY  H15  H16
CONECT      CBB    3 NBA  NBC  H17
CONECT      FAR    1 CAO
CONECT      FAS    1 CAM
CONECT      FAT    1 CAQ
CONECT      NAC    3 CAB  CAD  NBA
CONECT      NAE    2 CAD  CAF
CONECT      NAH    3 CAB  CAK  CAU
CONECT      NBA    2 CBB  NAC
CONECT      NBC    2 CAD  CBB
CONECT      OAW    2 CAI  CAX
CONECT      CL1    1 CAF
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAU
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 CBB
END   
HET    8Z8             46
HETNAM     8Z8 5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2
HETNAM   2 8Z8 .1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]t
HETNAM   3 8Z8 riazolo[1,5-a]pyrimidine
FORMUL      8Z8    C19 H17 Cl1 F3 N5 O1

RESIDUE   8Z9     48
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   CA   H14  H15
CONECT      CA     4 C9   CB   H16  H17
CONECT      CB     4 CA   CC   H18  H29
CONECT      CC     4 CB   CD   H19  H30
CONECT      CD     4 CC   CE   H20  H21
CONECT      CE     4 CD   CF   H22  H23
CONECT      CF     4 CE   CG   H24  H25
CONECT      CG     4 CF   H26  H27  H28
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 CA
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CC
CONECT      H20    1 CD
CONECT      H21    1 CD
CONECT      H22    1 CE
CONECT      H23    1 CE
CONECT      H24    1 CF
CONECT      H25    1 CF
CONECT      H26    1 CG
CONECT      H27    1 CG
CONECT      H28    1 CG
CONECT      H29    1 CB
CONECT      H30    1 CC
END   
HET    8Z9             48
HETNAM     8Z9 Sapienic acid
FORMUL      8Z9    C16 H30 O2

RESIDUE   8ZA     58
CONECT      C4     4 N1   C3   H1   H2
CONECT      C14    3 C13  C15  H3
CONECT      C5     4 C6   N1   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C11    3 C10  C12  C16
CONECT      C7     4 C6   C8   N2   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   N1   H11  H12
CONECT      C10    4 C11  N2   H13  H14
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      N1     3 C4   C5   C9
CONECT      N2     3 C7   C10  C17
CONECT      C3     4 C4   C2   H18  H19
CONECT      N3     3 C17  C18  H20
CONECT      C1     4 C2   H21  H22  H23
CONECT      C2     4 C3   C1   H24  H25
CONECT      C15    3 C14  C16  H26
CONECT      C16    3 C11  C15  H27
CONECT      C17    3 N2   N3   O
CONECT      O      1 C17
CONECT      C18    3 N3   C23  C19
CONECT      C23    3 C18  C22  H28
CONECT      C22    3 C23  CL2  C21
CONECT      CL2    1 C22
CONECT      C21    3 C22  CL1  C20
CONECT      CL1    1 C21
CONECT      C20    3 C21  C19  H29
CONECT      C19    3 C18  C20  H30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 N3
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C2
CONECT      H25    1 C2
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C20
CONECT      H30    1 C19
END   
HET    8ZA             58
HETNAM     8ZA N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophen
HETNAM   2 8ZA yl)urea
FORMUL      8ZA    C23 H29 Cl2 N3 O1

RESIDUE   8ZB     37
CONECT      C24    4 C28  H2   H1   H29
CONECT      C28    4 C24  C31  H28  H33
CONECT      C31    4 C28  C36  H35  H31
CONECT      C36    4 C31  C40  O37  H61
CONECT      C38    4 C39  N47  O37  H62
CONECT      C39    4 C38  C40  O41  H44
CONECT      C40    4 C36  C39  O42  H43
CONECT      C49    3 N47  N48  H58
CONECT      C50    3 C51  C55  N48
CONECT      C51    3 C50  N47  N52
CONECT      C53    3 N52  N54  H56
CONECT      C55    3 C50  N54  N57
CONECT      N47    3 C38  C49  C51
CONECT      N48    2 C49  C50
CONECT      N52    2 C51  C53
CONECT      N54    2 C53  C55
CONECT      N57    3 C55  H60  H59
CONECT      O37    2 C36  C38
CONECT      O41    2 C39  H46
CONECT      O42    2 C40  H45
CONECT      H2     1 C24
CONECT      H1     1 C24
CONECT      H29    1 C24
CONECT      H28    1 C28
CONECT      H33    1 C28
CONECT      H35    1 C31
CONECT      H31    1 C31
CONECT      H61    1 C36
CONECT      H62    1 C38
CONECT      H44    1 C39
CONECT      H43    1 C40
CONECT      H58    1 C49
CONECT      H56    1 C53
CONECT      H60    1 N57
CONECT      H59    1 N57
CONECT      H46    1 O41
CONECT      H45    1 O42
END   
HET    8ZB             37
HETNAM     8ZB (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propy
HETNAM   2 8ZB l-oxolane-3,4-diol
FORMUL      8ZB    C12 H17 N5 O3

RESIDUE   8ZC     34
CONECT      C1     3 C2   N1   O1
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C6   H2
CONECT      C12    3 C13  N3   H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C2   N3
CONECT      C2     3 C1   C16  C3
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   O2
CONECT      C6     3 C11  C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   F1
CONECT      N1     3 C1   H9   H10
CONECT      N2     3 C3   H11  H12
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT      F1     1 C9
CONECT      N3     3 C12  C16  C4
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 N2
END   
HET    8ZC             34
HETNAM     8ZC 2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carbox
HETNAM   2 8ZC amide
FORMUL      8ZC    C16 H12 F N3 O2

RESIDUE   8ZD     74
CONECT      FBI    1 CBH
CONECT      CBH    4 FBI  FBJ  FBK  CBF
CONECT      FBJ    1 CBH
CONECT      FBK    1 CBH
CONECT      CBF    3 CBH  CBG  CBE
CONECT      CBG    3 CBF  CBB  H1
CONECT      CBE    3 CBF  CBD  H2
CONECT      CBD    3 CBE  CBC  H3
CONECT      CBC    3 CBD  CBB  H4
CONECT      CBB    3 CBG  CBC  NBA
CONECT      NBA    3 CBB  CAY  H5
CONECT      CAY    3 NBA  OAZ  NAL
CONECT      OAZ    1 CAY
CONECT      NAL    3 CAY  CAI  CAM
CONECT      CAI    4 NAL  CAJ  CAH  H6
CONECT      CAJ    4 CAI  CAK  H7   H8
CONECT      CAK    4 CAJ  NAF  H9   H10
CONECT      CAH    4 CAI  CAG  H11  H12
CONECT      CAG    4 CAH  NAF  H13  H14
CONECT      NAF    3 CAK  CAG  CAD
CONECT      CAD    4 NAF  CAE  CAC  H16
CONECT      CAE    4 CAD  H17  H18  H19
CONECT      CAC    4 CAD  CAB  H20  H21
CONECT      CAB    4 CAC  CAA  H22  H23
CONECT      CAA    4 CAB  H24  H25  H26
CONECT      CAM    4 NAL  CAN  H27  H28
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  H29
CONECT      CAP    3 CAO  CAQ  H30
CONECT      CAQ    3 CAP  CAR  H31
CONECT      CAR    3 CAQ  CAS  H32
CONECT      CAS    3 CAN  CAR  NAT
CONECT      NAT    3 CAS  CAU  H33
CONECT      CAU    3 NAT  OAV  CAW
CONECT      OAV    1 CAU
CONECT      CAW    4 CAU  CAX  H34  H35
CONECT      CAX    4 CAW  H36  H37  H38
CONECT      H1     1 CBG
CONECT      H2     1 CBE
CONECT      H3     1 CBD
CONECT      H4     1 CBC
CONECT      H5     1 NBA
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H16    1 CAD
CONECT      H17    1 CAE
CONECT      H18    1 CAE
CONECT      H19    1 CAE
CONECT      H20    1 CAC
CONECT      H21    1 CAC
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 CAO
CONECT      H30    1 CAP
CONECT      H31    1 CAQ
CONECT      H32    1 CAR
CONECT      H33    1 NAT
CONECT      H34    1 CAW
CONECT      H35    1 CAW
CONECT      H36    1 CAX
CONECT      H37    1 CAX
CONECT      H38    1 CAX
END   
HET    8ZD             74
HETNAM     8ZD N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluo
HETNAM   2 8ZD romethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanami
HETNAM   3 8ZD de
FORMUL      8ZD    C28 H37 F3 N4 O2

RESIDUE   8ZE     22
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H2   H3
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   C11
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H6   H7
CONECT      C9     4 C8   O10  H8   H9
CONECT      O10    2 C9   C11
CONECT      C11    3 C6   O10  C12
CONECT      C12    3 C3   C11  H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
END   
HET    8ZE             22
HETNAM     8ZE 2,3-dihydro-1,4-benzodioxin-6-ylmethanol
FORMUL      8ZE    C9 H10 O3

RESIDUE   8ZF     62
CONECT      CBE    4 CBF  NBD  H1   H2
CONECT      CBF    4 CBE  OBG  H3   H4
CONECT      OBG    2 CBF  CBH
CONECT      CBH    4 OBG  CBI  H5   H6
CONECT      CBI    4 CBH  NBD  H7   H8
CONECT      NBD    3 CBE  CBI  CBC
CONECT      CBC    4 NBD  CBA  H10  H11
CONECT      CBA    3 CBC  NAZ  CBB
CONECT      NAZ    3 CBA  CAX  H12
CONECT      CBB    3 CBA  CAY  H13
CONECT      CAY    3 CBB  CAX  CAQ
CONECT      CAX    3 NAZ  CAY  NAW
CONECT      NAW    2 CAX  CAV
CONECT      CAV    3 NAW  CAR  H14
CONECT      CAR    3 CAV  CAN  CAQ
CONECT      CAN    4 CAR  NAM  H15  H16
CONECT      CAQ    3 CAY  CAR  NAO
CONECT      NAO    3 CAQ  CAS  CAP
CONECT      CAS    4 NAO  CAT  H17  H18
CONECT      CAT    4 CAS  H19  H20  H21
CONECT      CAP    3 NAO  OAU  NAM
CONECT      OAU    1 CAP
CONECT      NAM    3 CAN  CAP  CAD
CONECT      CAD    3 NAM  CAE  CAC
CONECT      CAE    3 CAD  FAL  CAF
CONECT      FAL    1 CAE
CONECT      CAC    3 CAD  FAK  CAB
CONECT      FAK    1 CAC
CONECT      CAB    3 CAC  OAI  CAA
CONECT      OAI    2 CAB  CAJ
CONECT      CAJ    4 OAI  H22  H23  H24
CONECT      CAA    3 CAB  CAF  H25
CONECT      CAF    3 CAE  CAA  OAG
CONECT      OAG    2 CAF  CAH
CONECT      CAH    4 OAG  H26  H27  H28
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBF
CONECT      H4     1 CBF
CONECT      H5     1 CBH
CONECT      H6     1 CBH
CONECT      H7     1 CBI
CONECT      H8     1 CBI
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 NAZ
CONECT      H13    1 CBB
CONECT      H14    1 CAV
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAJ
CONECT      H23    1 CAJ
CONECT      H24    1 CAJ
CONECT      H25    1 CAA
CONECT      H26    1 CAH
CONECT      H27    1 CAH
CONECT      H28    1 CAH
END   
HET    8ZF             62
HETSYN     8ZF Pemigatinib
HETNAM     8ZF 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4
HETNAM   2 8ZF -(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0
HETNAM   3 8ZF .0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
FORMUL      8ZF    C24 H27 F2 N5 O4

RESIDUE   8ZG     48
CONECT      C13    3 C21  C12  C14
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C18  H2
CONECT      C21    3 C13  C22 CL24
CONECT      C22    3 C21  C23  H3
CONECT      C26    4 N03  C25  H4   H5
CONECT      C28    4 C27  H6   H7   H8
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C27
CONECT      N03    3 C26  C02  C04
CONECT      C04    4 N03  C05  H9   H10
CONECT      C05    4 C04  N06  H11  H12
CONECT      N06    3 C05  C07  C25
CONECT      C07    3 N06  N08  C23
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  H13
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  C23
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C14  C18  F20
CONECT      F20    1 C19
CONECT      C23    3 C22  C07  C11
CONECT     CL24    1 C21
CONECT      C25    4 C26  N06  H17  H18
CONECT      C27    4 C28  C02  H19  H20
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C09
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
END   
HET    8ZG             48
HETNAM     8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]pipera
HETNAM   2 8ZG zin-1-yl}propan-1-one
FORMUL      8ZG    C21 H20 Cl1 F1 N4 O1

RESIDUE   8ZH     56
CONECT      CAV    4 CAW  CAU  H1   H2
CONECT      CAW    4 CAV  NAX  H3   H4
CONECT      NAX    3 CAW  CAY  H5
CONECT      CAY    4 NAX  CAZ  H7   H8
CONECT      CAZ    4 CAY  CAU  H9   H10
CONECT      CAU    4 CAV  CAZ  NAT  H11
CONECT      NAT    3 CAU  CAR  H12
CONECT      CAR    3 NAT  OAS  CAN
CONECT      OAS    1 CAR
CONECT      CAN    3 CAR  CAM  CAO
CONECT      CAM    3 CAN  CAL  H13
CONECT      CAO    3 CAN  CAP  H14
CONECT      CAP    3 CAO  CAQ  H15
CONECT      CAQ    3 CAP  CAL  H16
CONECT      CAL    3 CAM  CAQ  NAK
CONECT      NAK    3 CAL  CAJ  H17
CONECT      CAJ    3 NAK  SBA  NAI
CONECT      SBA    2 CAJ  CAG
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAI  CAG  H18
CONECT      CAG    3 SBA  CAH  CAE
CONECT      CAE    3 CAG  OAF  NAD
CONECT      OAF    1 CAE
CONECT      NAD    3 CAE  CAC  H19
CONECT      CAC    3 NAD  CBB  CAB
CONECT      CBB    3 CAC  CL   CBC
CONECT      CL     1 CBB
CONECT      CBC    3 CBB  CBD  H20
CONECT      CBD    3 CBC  CBE  H21
CONECT      CBE    3 CBD  CAB  H22
CONECT      CAB    3 CAC  CBE  CAA
CONECT      CAA    4 CAB  H23  H24  H25
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 NAX
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H11    1 CAU
CONECT      H12    1 NAT
CONECT      H13    1 CAM
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAQ
CONECT      H17    1 NAK
CONECT      H18    1 CAH
CONECT      H19    1 NAD
CONECT      H20    1 CBC
CONECT      H21    1 CBD
CONECT      H22    1 CBE
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
END   
HET    8ZH             56
HETNAM     8ZH ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-y
HETNAM   2 8ZH lcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
FORMUL      8ZH    C23 H24 Cl1 N5 O2 S1

RESIDUE   8ZI     86
CONECT      N1     3 C8   C2   C9
CONECT      N3     3 C21  C1   H1
CONECT      C4     4 C5   C8   C3   H2
CONECT      C5     4 C4   C6   C7   C3
CONECT      C6     4 C5   H3   H4   H5
CONECT      C7     4 C5   H6   H7   H8
CONECT      C8     4 N1   C4   H9   H10
CONECT      C10    4 C9   C11  N2   H11
CONECT      C13    4 C11  H12  H13  H14
CONECT      C15    3 N2   C16  O2
CONECT      C17    4 C20  C16  C18  C19
CONECT      C20    4 C17  H15  H16  H17
CONECT      C21    4 N3   C22  C24  H18
CONECT      C22    4 C21  C23  O5   H19
CONECT      C24    4 C21  C25  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C28    3 C25  N5   O6
CONECT      O1     1 C1
CONECT      C1     3 N3   O1   C2
CONECT      C2     4 N1   C1   C3   H24
CONECT      C3     4 C4   C5   C2   H25
CONECT      C9     3 N1   C10  O3
CONECT      C11    4 C10  C13  C12  C14
CONECT      C12    4 C11  H26  H27  H28
CONECT      C14    4 C11  H29  H30  H31
CONECT      N2     3 C10  C15  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C18    4 C17  H35  H36  H37
CONECT      C19    4 C17  H38  H39  H40
CONECT      O2     1 C15
CONECT      O3     1 C9
CONECT      C23    3 C22  N4   O4
CONECT      N4     3 C23  H41  H42
CONECT      O4     1 C23
CONECT      O5     2 C22  H43
CONECT      C25    4 C24  C26  C28  H44
CONECT      C27    4 C26  N5   H45  H46
CONECT      N5     3 C28  C27  H47
CONECT      O6     1 C28
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 N2
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H43    1 O5
CONECT      H44    1 C25
CONECT      H45    1 C27
CONECT      H46    1 C27
CONECT      H47    1 N5
END   
HET    8ZI             86
HETNAM     8ZI (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2
HETNAM   2 8ZI -oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutan
HETNAM   3 8ZI oyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]
HETNAM   4 8ZI hexane-2-carboxamide
FORMUL      8ZI    C28 H47 N5 O6

RESIDUE   8ZJ     33
CONECT      C10    3 C05  C09 H101
CONECT      C13    3 C12  C14  C18
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  N20
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N11
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      N11    2 C04  C12
CONECT      C12    3 C13  N11  N20
CONECT      C14    3 C13  N15  O17
CONECT      N15    3 C14  C16 H151
CONECT      C16    4 N15 H163 H161 H162
CONECT      O17    1 C14
CONECT      C18    3 C13  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    3 C02  C12  C19
CONECT     H101    1 C10
CONECT     H011    1 O01
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H151    1 N15
CONECT     H163    1 C16
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
END   
HET    8ZJ             33
HETNAM     8ZJ 4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-c
HETNAM   2 8ZJ arboxamide
FORMUL      8ZJ    C15 H13 N3 O2

RESIDUE   8ZK     62
CONECT      CAU    4 CAV  CAT  H1   H2
CONECT      CAV    4 CAU  NAW  H3   H4
CONECT      NAW    3 CAV  CAX  H5
CONECT      CAX    4 NAW  CAY  H7   H8
CONECT      CAY    4 CAX  CAT  H9   H10
CONECT      CAT    4 CAU  CAY  NAS  H11
CONECT      NAS    3 CAT  CAR  H12
CONECT      CAR    3 NAS  OAZ  CAQ
CONECT      OAZ    1 CAR
CONECT      CAQ    3 CAR  CBA  CAP
CONECT      CBA    3 CAQ  CAK  H13
CONECT      CAP    3 CAQ  CAM  H14
CONECT      CAM    3 CAP  CAN  CAL
CONECT      CAN    4 CAM  CAO  H15  H16
CONECT      CAO    4 CAN  H17  H18  H19
CONECT      CAL    3 CAM  CAK  H20
CONECT      CAK    3 CBA  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H21
CONECT      CAI    3 NAJ  SBB  NAH
CONECT      SBB    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H22
CONECT      CAF    3 SBB  CAG  CAE
CONECT      CAE    3 CAF  OBC  NAD
CONECT      OBC    1 CAE
CONECT      NAD    3 CAE  CAC  H23
CONECT      CAC    3 NAD  CAB  CBD
CONECT      CAB    3 CAC  CL   CBH
CONECT      CL     1 CAB
CONECT      CBH    3 CAB  CBG  H24
CONECT      CBG    3 CBH  CBF  H25
CONECT      CBF    3 CBG  CBD  H26
CONECT      CBD    3 CAC  CBF  CBE
CONECT      CBE    4 CBD  H27  H28  H29
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 NAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAT
CONECT      H12    1 NAS
CONECT      H13    1 CBA
CONECT      H14    1 CAP
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAL
CONECT      H21    1 NAJ
CONECT      H22    1 CAG
CONECT      H23    1 NAD
CONECT      H24    1 CBH
CONECT      H25    1 CBG
CONECT      H26    1 CBF
CONECT      H27    1 CBE
CONECT      H28    1 CBE
CONECT      H29    1 CBE
END   
HET    8ZK             62
HETNAM     8ZK ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piper
HETNAM   2 8ZK idin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxa
HETNAM   3 8ZK mide
FORMUL      8ZK    C25 H28 Cl1 N5 O2 S1

RESIDUE   8ZL     74
CONECT      N1     3 C8   C5   C4
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 N1   C7   C9   H3
CONECT      N2     3 C9   C10  H4
CONECT      C9     3 C8   N2   O2
CONECT      O1     1 C4
CONECT      C1     3 C2   O    N
CONECT      O5     1 C22
CONECT      C5     4 N1   C6   H5   H6
CONECT      C6     4 C7   C5   H7   H8
CONECT      N3     3 C21  C22  H9
CONECT      C4     3 N1   O1   C3
CONECT      O4     1 C12
CONECT      C3     4 C4   C2   H10  H11
CONECT      O3     2 C12  C11
CONECT      C2     4 C1   C3   H12  H13
CONECT      N4     3 C23  C25  C24
CONECT      O6     1 C23
CONECT      C23    3 N4   O6   C21
CONECT      C25    4 N4   H14  H15  H16
CONECT      C24    4 N4   H17  H18  H19
CONECT      C21    4 N3   C23  C20  H20
CONECT      C20    4 C21  S    H21  H22
CONECT      S      2 C20  C19
CONECT      C19    4 S    C18  H23  H24
CONECT      C18    3 C19  C17  C13
CONECT      C17    3 C18  C16  H25
CONECT      C16    3 C17  C15  H26
CONECT      C15    3 C16  C14  H27
CONECT      C14    3 C15  C13  H28
CONECT      C13    3 C18  C14  C12
CONECT      C12    3 O4   O3   C13
CONECT      C11    4 O3   C10  H29  H30
CONECT      C22    3 O5   N3   C10
CONECT      C10    4 N2   C11  C22  H31
CONECT      O2     1 C9
CONECT      O      1 C1
CONECT      N      3 C1   C    H32
CONECT      C      4 N    H33  H34  H35
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 N3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C21
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C17
CONECT      H26    1 C16
CONECT      H27    1 C15
CONECT      H28    1 C14
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C10
CONECT      H32    1 N
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C
END   
HET    8ZL             74
HETNAM     8ZL (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxid
HETNAM   2 8ZL anylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-
HETNAM   3 8ZL bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]he
HETNAM   4 8ZL xadeca-1(12),13,15-triene-5-carboxamide
FORMUL      8ZL    C26 H35 N5 O7 S

RESIDUE   8ZM     23
CONECT      C4     3 C7   C3   C5
CONECT      C7     3 C4   C8   N12
CONECT      C6     3 C1   C5   HC6
CONECT      C9     3 C8   N10  O16
CONECT      C8     3 C7   C9   HC8
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C4   C2   HC3
CONECT      C5     3 C4   C6   HC5
CONECT      N10    3 C9   C11  N15
CONECT      C11    3 N10  N12  N13
CONECT      N12    2 C7   C11
CONECT      N13    2 C11  N14
CONECT      N14    2 N13  N15
CONECT      N15    2 N10  N14
CONECT      O16    2 C9  HO16
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT     HO16    1 O16
END   
HET    8ZM             23
HETNAM     8ZM 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
FORMUL      8ZM    C10 H7 N5 O1

RESIDUE   8ZN     59
CONECT      CAW    4 CAX  CAV  H1   H2
CONECT      CAX    4 CAW  NAY  H3   H4
CONECT      NAY    3 CAX  CAZ  H5
CONECT      CAZ    4 NAY  CBA  H7   H8
CONECT      CBA    4 CAZ  CAV  H9   H10
CONECT      CAV    4 CAW  CBA  NAU  H11
CONECT      NAU    3 CAV  CAT  H12
CONECT      CAT    3 NAU  OBB  CAS
CONECT      OBB    1 CAT
CONECT      CAS    3 CAT  CBC  CAR
CONECT      CBC    3 CAS  CAK  H13
CONECT      CAR    3 CAS  CAM  H14
CONECT      CAM    3 CAR  CAN  CAL
CONECT      CAN    4 CAM  FAP  FAQ  FAO
CONECT      FAP    1 CAN
CONECT      FAQ    1 CAN
CONECT      FAO    1 CAN
CONECT      CAL    3 CAM  CAK  H15
CONECT      CAK    3 CBC  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H16
CONECT      CAI    3 NAJ  SBD  NAH
CONECT      SBD    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H17
CONECT      CAF    3 SBD  CAG  CAE
CONECT      CAE    3 CAF  OBE  NAD
CONECT      OBE    1 CAE
CONECT      NAD    3 CAE  CAC  H18
CONECT      CAC    3 NAD  CAB  CBF
CONECT      CAB    3 CAC  CL   CBJ
CONECT      CL     1 CAB
CONECT      CBJ    3 CAB  CBI  H19
CONECT      CBI    3 CBJ  CBH  H20
CONECT      CBH    3 CBI  CBF  H21
CONECT      CBF    3 CAC  CBH  CBG
CONECT      CBG    4 CBF  H22  H23  H24
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAX
CONECT      H4     1 CAX
CONECT      H5     1 NAY
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H9     1 CBA
CONECT      H10    1 CBA
CONECT      H11    1 CAV
CONECT      H12    1 NAU
CONECT      H13    1 CBC
CONECT      H14    1 CAR
CONECT      H15    1 CAL
CONECT      H16    1 NAJ
CONECT      H17    1 CAG
CONECT      H18    1 NAD
CONECT      H19    1 CBJ
CONECT      H20    1 CBI
CONECT      H21    1 CBH
CONECT      H22    1 CBG
CONECT      H23    1 CBG
CONECT      H24    1 CBG
END   
HET    8ZN             59
HETNAM     8ZN ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-y
HETNAM   2 8ZN lcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazo
HETNAM   3 8ZN le-5-carboxamide
FORMUL      8ZN    C24 H23 Cl1 F3 N5 O2 S1

RESIDUE   8ZO     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   C10  H5
CONECT      C8     4 C7   S9   H6   H7
CONECT      S9     4 C5   C8   O16  O17
CONECT      C10    3 C7   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 O12  C14  H8   H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  H12  H13
CONECT      O16    1 S9
CONECT      O17    1 S9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
END   
HET    8ZO             29
HETNAM     8ZO prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-b
HETNAM   2 8ZO enzothiophene-3-carboxylate
FORMUL      8ZO    C12 H12 O4 S1

RESIDUE   8ZP     49
CONECT      C10    3 C05  C09 H101
CONECT      C13    3 C26  C12  C14
CONECT      C17    4 C16  C18 H172 H171
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22  C16 H211
CONECT      C22    3 C21  O23  O24
CONECT      C26    3 C13  C27 H261
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  N28
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N11
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      N11    2 C04  C12
CONECT      C12    3 C13  N11  N28
CONECT      C14    3 C13  N15  O25
CONECT      N15    3 C14  C16 H151
CONECT      C16    4 C17  C21  N15 H161
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C20  C18 H192 H191
CONECT      O23    2 C22  H1
CONECT      O24    1 C22
CONECT      O25    1 C14
CONECT      C27    3 C26  N28 H271
CONECT      N28    3 C02  C12  C27
CONECT     H101    1 C10
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H011    1 O01
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H151    1 N15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H1     1 O23
CONECT     H271    1 C27
END   
HET    8ZP             49
HETNAM     8ZP (1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-
HETNAM   2 8ZP 8-carbonyl)amino]cyclohexane-1-carboxylic acid
FORMUL      8ZP    C21 H21 N3 O4

RESIDUE   8ZQ     68
CONECT      CAZ    4 CBA  CAY  H1   H2
CONECT      CBA    4 CAZ  NBB  H3   H4
CONECT      NBB    3 CBA  CBC  H5
CONECT      CBC    4 NBB  CBD  H7   H8
CONECT      CBD    4 CBC  CAY  H9   H10
CONECT      CAY    4 CAZ  CBD  NAX  H11
CONECT      NAX    3 CAY  CAW  H12
CONECT      CAW    3 NAX  OBE  CAV
CONECT      OBE    1 CAW
CONECT      CAV    3 CAW  CBF  CAU
CONECT      CBF    3 CAV  CAK  H13
CONECT      CAU    3 CAV  CAM  H14
CONECT      CAM    3 CAU  CAN  CAL
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  H15
CONECT      CAP    3 CAO  CAQ  H16
CONECT      CAQ    3 CAP  CAR  H17
CONECT      CAR    3 CAQ  CAS  H18
CONECT      CAS    3 CAN  CAR  NAT
CONECT      NAT    3 CAS  H19  H20
CONECT      CAL    3 CAM  CAK  H21
CONECT      CAK    3 CBF  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H22
CONECT      CAI    3 NAJ  SBG  NAH
CONECT      SBG    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H23
CONECT      CAF    3 SBG  CAG  CAE
CONECT      CAE    3 CAF  OBH  NAD
CONECT      OBH    1 CAE
CONECT      NAD    3 CAE  CAC  H24
CONECT      CAC    3 NAD  CAB  CBI
CONECT      CAB    3 CAC  CL   CBM
CONECT      CL     1 CAB
CONECT      CBM    3 CAB  CBL  H25
CONECT      CBL    3 CBM  CBK  H26
CONECT      CBK    3 CBL  CBI  H27
CONECT      CBI    3 CAC  CBK  CBJ
CONECT      CBJ    4 CBI  H28  H29  H30
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 NBB
CONECT      H7     1 CBC
CONECT      H8     1 CBC
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CAY
CONECT      H12    1 NAX
CONECT      H13    1 CBF
CONECT      H14    1 CAU
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAR
CONECT      H19    1 NAT
CONECT      H20    1 NAT
CONECT      H21    1 CAL
CONECT      H22    1 NAJ
CONECT      H23    1 CAG
CONECT      H24    1 NAD
CONECT      H25    1 CBM
CONECT      H26    1 CBL
CONECT      H27    1 CBK
CONECT      H28    1 CBJ
CONECT      H29    1 CBJ
CONECT      H30    1 CBJ
END   
HET    8ZQ             68
HETNAM     8ZQ 2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl
HETNAM   2 8ZQ ]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole
HETNAM   3 8ZQ -5-carboxamide
FORMUL      8ZQ    C29 H29 Cl1 N6 O2 S1

RESIDUE   8ZR     30
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N15
CONECT      C14    4 C13  H13  H14  H15
CONECT      C2     4 N1   H22  H23  H21
CONECT      C3     4 N1   H32  H31  H30
CONECT      C4     3 N1   N6   S5
CONECT      C8     3 C9   N7   H2
CONECT      C9     3 C10  C8   N15
CONECT      N1     3 C2   C3   C4
CONECT      N15    3 C13  C9   CU1
CONECT      N6     3 C4   N7   H3
CONECT      N7     3 C8   N6   CU1
CONECT      S5     2 C4   CU1
CONECT      CU1    3 N15  N7   S5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H30    1 C3
CONECT      H2     1 C8
CONECT      H3     1 N6
END   
HET    8ZR             30
HETNAM     8ZR ~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-t
HETNAM   2 8ZR riaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3
HETNAM   3 8ZR ,6,9,11-pentaen-4-amine
FORMUL      8ZR    C10 H14 Cu1 N4 S1

RESIDUE   8ZS     40
CONECT      C10    3 C05  C09 H101
CONECT      C13    3 C21  C12  C14
CONECT      C17    4 C16  O18 H171 H172
CONECT      C21    3 C13  C22 H211
CONECT      C22    3 C21  N23 H221
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  N23
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N11
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      N11    2 C04  C12
CONECT      C12    3 C13  N11  N23
CONECT      C14    3 C13  N15  O20
CONECT      N15    3 C14  C16 H151
CONECT      C16    4 C17  N15  C19 H161
CONECT      O18    2 C17 H181
CONECT      C19    4 C16 H192 H193 H191
CONECT      O20    1 C14
CONECT      N23    3 C22  C02  C12
CONECT     H101    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H011    1 O01
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H151    1 N15
CONECT     H161    1 C16
CONECT     H181    1 O18
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H191    1 C19
END   
HET    8ZS             40
HETNAM     8ZS 4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo
HETNAM   2 8ZS [1,2-a]pyrimidine-8-carboxamide
FORMUL      8ZS    C17 H17 N3 O3

RESIDUE   8ZT     63
CONECT      CAL    4 CAM  NAK  H1   H2
CONECT      CAM    4 CAL  OAN  H3   H4
CONECT      OAN    2 CAM  CAO
CONECT      CAO    4 OAN  CAP  H5   H6
CONECT      CAP    4 CAO  NAK  H7   H8
CONECT      NAK    3 CAL  CAP  CAJ
CONECT      CAJ    3 NAK  CAI  CAQ
CONECT      CAI    3 CAJ  CAH  H9
CONECT      CAQ    3 CAJ  CAR  H10
CONECT      CAR    3 CAQ  NAS  CAY
CONECT      NAS    3 CAR  CAT  CAX
CONECT      CAT    4 NAS  CAU  H11  H12
CONECT      CAU    4 CAT  OAV  H13  H14
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  CAX  H15  H16
CONECT      CAX    4 NAS  CAW  H17  H18
CONECT      CAY    3 CAR  CAH  H19
CONECT      CAH    3 CAI  CAY  NAG
CONECT      NAG    3 CAH  CAF  H20
CONECT      CAF    3 NAG  SAZ  NAE
CONECT      SAZ    2 CAF  CAC
CONECT      NAE    2 CAF  CAD
CONECT      CAD    3 NAE  CAC  H21
CONECT      CAC    3 SAZ  CAD  CAB
CONECT      CAB    3 CAC  OAA  NBA
CONECT      OAA    1 CAB
CONECT      NBA    3 CAB  CBB  H22
CONECT      CBB    3 NBA  CBC  CBH
CONECT      CBC    3 CBB  CLB  CBE
CONECT      CLB    1 CBC
CONECT      CBE    3 CBC  CBF  H23
CONECT      CBF    3 CBE  CBG  H24
CONECT      CBG    3 CBF  CBH  H25
CONECT      CBH    3 CBB  CBG  CBI
CONECT      CBI    4 CBH  H26  H27  H28
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAI
CONECT      H10    1 CAQ
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAW
CONECT      H16    1 CAW
CONECT      H17    1 CAX
CONECT      H18    1 CAX
CONECT      H19    1 CAY
CONECT      H20    1 NAG
CONECT      H21    1 CAD
CONECT      H22    1 NBA
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBG
CONECT      H26    1 CBI
CONECT      H27    1 CBI
CONECT      H28    1 CBI
END   
HET    8ZT             63
HETNAM     8ZT ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-
HETNAM   2 8ZT 4-ylphenyl)amino]-1,3-thiazole-5-carboxamide
FORMUL      8ZT    C25 H28 Cl1 N5 O3 S1

RESIDUE   8ZU     24
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C5   C9   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   H9   H10  H11
CONECT      O1     1 C1
CONECT      O2     2 C1   H12
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 O2
END   
HET    8ZU             24
HETNAM     8ZU 4-propylbenzoic acid
FORMUL      8ZU    C10 H12 O2

RESIDUE   8ZV     78
CONECT      C11    4 C12  O10  H1   H2
CONECT      C16    3 C15  C17  H3
CONECT      C15    3 C16  C14  C30
CONECT      C14    3 C15  N13  O31
CONECT      C12    4 C11  N13  H4   H5
CONECT      C17    3 C16  C23  O18
CONECT      C04    4 C05  N03  H6   H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C07  C09  N03  H14
CONECT      C09    3 C08  O10  O32
CONECT      C19    4 C20  O18  H15  H16
CONECT      C20    4 C19  O21  H17  H18
CONECT      C22    4 O21  H19  H20  H21
CONECT      C23    3 C17  C24  H22
CONECT      C24    3 C23  C30  O25
CONECT      C26    4 C27  O25  H23  H24
CONECT      C27    4 C26  O28  H25  H26
CONECT      C29    4 O28  H27  H28  H29
CONECT      C30    3 C15  C24  H30
CONECT      C33    4 C34  S02  H31  H32
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C35  C37  H34
CONECT      C37    3 C36  C38  H35
CONECT      C38    3 C37  C39  H36
CONECT      C39    3 C34  C38  H37
CONECT      N03    3 C04  C08  S02
CONECT      N13    3 C14  C12  H38
CONECT      O01    1 S02
CONECT      O10    2 C11  C09
CONECT      O18    2 C17  C19
CONECT      O21    2 C20  C22
CONECT      O25    2 C24  C26
CONECT      O28    2 C27  C29
CONECT      O31    1 C14
CONECT      O32    1 C09
CONECT      O40    1 S02
CONECT      S02    4 C33  N03  O01  O40
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C16
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C39
CONECT      H38    1 N13
END   
HET    8ZV             78
HETNAM     8ZV 2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}et
HETNAM   2 8ZV hyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
FORMUL      8ZV    C28 H38 N2 O9 S1

RESIDUE   8ZW     56
CONECT      CAO    4 CAP  NAN  H1   H2
CONECT      CAP    4 CAO  OAQ  H3   H4
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS  H5   H6
CONECT      CAS    4 CAR  NAN  H7   H8
CONECT      NAN    3 CAO  CAS  CAM
CONECT      CAM    3 NAN  CAL  CAT
CONECT      CAL    3 CAM  CAK  H9
CONECT      CAT    3 CAM  CAU  H10
CONECT      CAU    3 CAT  SAV  CAZ
CONECT      SAV    4 CAU  OAW  OAY  CAX
CONECT      OAW    1 SAV
CONECT      OAY    1 SAV
CONECT      CAX    4 SAV  H11  H12  H13
CONECT      CAZ    3 CAU  CAK  H14
CONECT      CAK    3 CAL  CAZ  NAJ
CONECT      NAJ    3 CAK  CAI  H15
CONECT      CAI    3 NAJ  SBA  NAH
CONECT      SBA    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H16
CONECT      CAF    3 SBA  CAG  CAE
CONECT      CAE    3 CAF  OBB  NAD
CONECT      OBB    1 CAE
CONECT      NAD    3 CAE  CAC  H17
CONECT      CAC    3 NAD  CAB  CBC
CONECT      CAB    3 CAC  CLA  CBG
CONECT      CLA    1 CAB
CONECT      CBG    3 CAB  CBF  H18
CONECT      CBF    3 CBG  CBE  H19
CONECT      CBE    3 CBF  CBC  H20
CONECT      CBC    3 CAC  CBE  CBD
CONECT      CBD    4 CBC  H21  H22  H23
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAL
CONECT      H10    1 CAT
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAX
CONECT      H14    1 CAZ
CONECT      H15    1 NAJ
CONECT      H16    1 CAG
CONECT      H17    1 NAD
CONECT      H18    1 CBG
CONECT      H19    1 CBF
CONECT      H20    1 CBE
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBD
END   
HET    8ZW             56
HETNAM     8ZW ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl
HETNAM   2 8ZW -5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxam
HETNAM   3 8ZW ide
FORMUL      8ZW    C22 H23 Cl1 N4 O4 S2

RESIDUE   8ZX     20
CONECT      O1     1 C4
CONECT      C4     3 O1   N1   C1
CONECT      N1     3 C4   H1   H2
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C1   C6   H3
CONECT      C6     3 C3   C7   H4
CONECT      C7     3 C6   O2   C5
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   H5   H6   H7
CONECT      C5     3 C7   C2   H8
CONECT      C2     3 C1   C5   H9
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C5
CONECT      H9     1 C2
END   
HET    8ZX             20
HETNAM     8ZX 4-methoxybenzamide
FORMUL      8ZX    C8 H9 N1 O2

RESIDUE   8ZZ     56
CONECT      FAX    1 CAW
CONECT      CAW    4 FAX  CAV  CAR  H1
CONECT      CAV    4 CAW  NAU  H2   H3
CONECT      NAU    3 CAV  CAT  H4
CONECT      CAT    4 NAU  CAS  H6   H7
CONECT      CAS    4 CAT  CAR  H8   H9
CONECT      CAR    4 CAW  CAS  NAQ  H10
CONECT      NAQ    3 CAR  CAP  H11
CONECT      CAP    3 NAQ  OAY  CAO
CONECT      OAY    1 CAP
CONECT      CAO    3 CAP  CAZ  CAN
CONECT      CAZ    3 CAO  CAK  H12
CONECT      CAN    3 CAO  CAM  H13
CONECT      CAM    3 CAN  CAL  H14
CONECT      CAL    3 CAM  CAK  H15
CONECT      CAK    3 CAZ  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H16
CONECT      CAI    3 NAJ  SBA  NAH
CONECT      SBA    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H17
CONECT      CAF    3 SBA  CAG  CAE
CONECT      CAE    3 CAF  OBB  NAD
CONECT      OBB    1 CAE
CONECT      NAD    3 CAE  CAC  H18
CONECT      CAC    3 NAD  CAB  CBC
CONECT      CAB    3 CAC  CLA  CBG
CONECT      CLA    1 CAB
CONECT      CBG    3 CAB  CBF  H19
CONECT      CBF    3 CBG  CBE  H20
CONECT      CBE    3 CBF  CBC  H21
CONECT      CBC    3 CAC  CBE  CBD
CONECT      CBD    4 CBC  H22  H23  H24
CONECT      H1     1 CAW
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 NAU
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAR
CONECT      H11    1 NAQ
CONECT      H12    1 CAZ
CONECT      H13    1 CAN
CONECT      H14    1 CAM
CONECT      H15    1 CAL
CONECT      H16    1 NAJ
CONECT      H17    1 CAG
CONECT      H18    1 NAD
CONECT      H19    1 CBG
CONECT      H20    1 CBF
CONECT      H21    1 CBE
CONECT      H22    1 CBD
CONECT      H23    1 CBD
CONECT      H24    1 CBD
END   
HET    8ZZ             56
HETNAM     8ZZ ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R}
HETNAM   2 8ZZ )-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3
HETNAM   3 8ZZ -thiazole-5-carboxamide
FORMUL      8ZZ    C23 H23 Cl1 F1 N5 O2 S1

RESIDUE   900     56
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C4   C12  C42
CONECT      O17    2 C1   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  N21  C29
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C26  C28  O32
CONECT      C28    3 C27  C29  O37
CONECT      C29    3 C20  C28  H29
CONECT      O32    2 C27  C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      O37    2 C28  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      C42    3 C13  N43  O55
CONECT      N43    3 C42  C44  H43
CONECT      C44    3 N43  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48 CL54
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT     CL54    1 C47
CONECT      O55    1 C42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H43    1 N43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    900             56
HETNAM     900 N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]n
HETNAM   2 900 aphthalene-1-carboxamide
FORMUL      900    C28 H21 Cl1 N2 O4

RESIDUE   901     87
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C26  C2
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C32
CONECT      C32    4 C1   C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   C23
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  C16 H141 H142
CONECT      C16    3 C14  O1   N3
CONECT      O1     1 C16
CONECT      N3     3 C16  C17  HN3
CONECT      C17    4 N3   C22  C18  H17
CONECT      C22    3 C17  O2   O3
CONECT      O2     1 C22
CONECT      O3     2 C22  HO3
CONECT      C18    4 C17  C34 H181 H182
CONECT      C34    4 C18  S1  H341 H342
CONECT      S1     2 C34  C35
CONECT      C35    4 S1  H351 H352 H353
CONECT      HO6    1 O6
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 O10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    901             87
HETSYN     901 COMPOUND 19
HETNAM     901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-P
HETNAM   2 901 ROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-
HETNAM   3 901 OXALYL-AM INO]-BENZOIC ACID
FORMUL      901    C32 H40 N4 O10 S1

RESIDUE   902     64
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   N7   N8
CONECT      N7     2 C6   N62
CONECT      N8     2 C6   N61
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N28
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N28    3 C11  C29 HN28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  S44
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      S44    4 N32  O45  O46  C47
CONECT      O45    1 S44
CONECT      O46    1 S44
CONECT      C47    4 S44  C48 H471 H472
CONECT      C48    3 C47  C51  C55
CONECT      C51    3 C48  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C48  C54  H55
CONECT      N61    2 N8   N62
CONECT      N62    3 N7   N61 HN62
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     HN62    1 N62
END   
HET    902             64
HETNAM     902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)
HETNAM   2 902 -4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID
FORMUL      902    C25 H25 Br1 N6 O5 S2

RESIDUE   903     84
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C40
CONECT      C5     3 C4   C6   C37
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C16  H10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N10  C17  C25  H16
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C20  C22
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C22    4 N18  C23 H221 H222
CONECT      C23    3 C22  C26  C30
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C16  C24 H251 H252
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C5   O38  O39
CONECT      O38    2 C37  C81
CONECT      O39    1 C37
CONECT      C40    4 C4   C41  C75  F80
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      C75    3 C40  O76  O77
CONECT      O76    2 C75  H76
CONECT      O77    1 C75
CONECT      F80    1 C40
CONECT      C81    4 O38 H811 H812 H813
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H42    1 O42
CONECT      H76    1 O76
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
END   
HET    903             84
HETSYN     903 RU90395
HETNAM     903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP
HETNAM   2 903 AN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FL
HETNAM   3 903 UORO-MALONIC ACID
FORMUL      903    C35 H36 F1 N3 O9

RESIDUE   904     58
CONECT      S1     4 N6   N24  O33  O34
CONECT      C2     3 C3   C5   C8
CONECT      C3     3 C2   C4   O35
CONECT      C4     3 C3   C11  C32
CONECT      C5     3 C2   C12  C16
CONECT      N6     3 S1   C10  H1
CONECT      C8     3 C2   N13  H2
CONECT      C10    3 N6   C11  C42
CONECT      C11    3 C4   C10  F46
CONECT      C12    3 C5   N13  N18
CONECT      N13    3 C8   C12  H3
CONECT      C15    3 N19  N20  C21
CONECT      C16    3 C5   C23  H4
CONECT      N18    2 C12  C40
CONECT      N19    2 C15  C38
CONECT      N20    2 C15  C36
CONECT      C21    4 C15  C25  C28  H5
CONECT      C23    3 C16  C31  C40
CONECT      N24    3 S1   C48  C51
CONECT      C25    4 C21  C28  H6   H7
CONECT      C28    4 C21  C25  H8   H9
CONECT      C31    3 C23  C36  C38
CONECT      C32    3 C4   C44  F47
CONECT      O33    1 S1
CONECT      O34    1 S1
CONECT      O35    1 C3
CONECT      C36    3 N20  C31  H10
CONECT      C38    3 N19  C31  H11
CONECT      C40    3 N18  C23  H12
CONECT      C42    3 C10  C44  H13
CONECT      C44    3 C32  C42  H14
CONECT      F46    1 C11
CONECT      F47    1 C32
CONECT      C48    4 N24  C55  H15  H16
CONECT      C51    4 N24  H17  H18  H19
CONECT      C55    4 C48  H20  H21  H22
CONECT      H1     1 N6
CONECT      H2     1 C8
CONECT      H3     1 N13
CONECT      H4     1 C16
CONECT      H5     1 C21
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C36
CONECT      H11    1 C38
CONECT      H12    1 C40
CONECT      H13    1 C42
CONECT      H14    1 C44
CONECT      H15    1 C48
CONECT      H16    1 C48
CONECT      H17    1 C51
CONECT      H18    1 C51
CONECT      H19    1 C51
CONECT      H20    1 C55
CONECT      H21    1 C55
CONECT      H22    1 C55
END   
HET    904             58
HETNAM     904 N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-
HETNAM   2 904 b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-
HETNAM   3 904 methylsulfuric diamide
FORMUL      904    C24 H22 F2 N6 O3 S1

RESIDUE   905     66
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C12  H4
CONECT      C5     3 C4   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   S1   HN2
CONECT      S1     4 N2   O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   C11
CONECT      N3     3 C10 HN31 HN32
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  C21
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C13  O5   C17
CONECT      O5     2 C14  C15
CONECT      C15    4 O5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  O6   C21
CONECT      O6     2 C18  C19
CONECT      C19    4 O6   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C12  C18  H21
CONECT      C22    3 C3   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C1   C23  C25
CONECT      C25    3 C24  N4   N5
CONECT      N4     2 C25  HN4
CONECT      N5     3 C25 HN51 HN52
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    905             66
HETNAM     905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY
HETNAM   2 905 -2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDIN
HETNAM   3 905 E
FORMUL      905    C25 H28 F1 N5 O6 S1

RESIDUE   906     62
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      NAC    3 CAY HNAC HNAA
CONECT      OAD    1 CAX
CONECT      CAE    3 NAT  CAZ  HAE
CONECT      CAF    3 CAG  NAU  HAF
CONECT      CAG    3 CAF  CBB  HAG
CONECT      CAH    3 CAJ  CAZ  HAH
CONECT      CAI    3 CAK  CAZ  HAI
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CAL    3 CAY  CBB  HAL
CONECT      CAM    4 CAA  OAV  HAM HAMA
CONECT      CAN    4 CAO  OAW  HAN HANA
CONECT      CAO    4 CAN  CBC  HAO HAOA
CONECT      CAP    4 CAQ  CBC  HAP HAPA
CONECT      CAQ    4 CAP  NBD  HAQ HAQA
CONECT      CAR    4 CAS  NBD  HAR HARA
CONECT      CAS    4 CAR  NBE  HAS HASA
CONECT      NAT    2 CAE  OAV
CONECT      NAU    2 CAF  CAY
CONECT      OAV    2 CAM  NAT
CONECT      OAW    2 CAN  CBA
CONECT      CAX    3 OAD  NBD  NBE
CONECT      CAY    3 NAC  CAL  NAU
CONECT      CAZ    3 CAE  CAH  CAI
CONECT      CBA    3 CAJ  CAK  OAW
CONECT      CBB    3 CAG  CAL  NBE
CONECT      CBC    4 CAB  CAO  CAP  HBC
CONECT      NBD    3 CAQ  CAR  CAX
CONECT      NBE    3 CAS  CAX  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HBC    1 CBC
END   
HET    906             62
HETNAM     906 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)
HETNAM   2 906 methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
FORMUL      906    C23 H31 N5 O3

RESIDUE   907     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3' H32' H33' H34'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H32'    1 CV'
CONECT     H33'    1 CV'
CONECT     H34'    1 CV'
CONECT     HC4'    1 C4'
END   
HET    907             35
HETSYN     907 CRA_9076
HETNAM     907 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-MET
HETNAM   2 907 HYLBENZENOLATE
FORMUL      907    C16 H14 Br1 N3 O1

RESIDUE   908     65
CONECT      O3     1 C20
CONECT      C20    3 O3   N3   C21
CONECT      N3     3 C20  C17  N2
CONECT      C17    4 N3   C19  C18  H1
CONECT      C19    4 C17  H2   H3   H4
CONECT      C18    4 C17  H5   H6   H7
CONECT      N2     2 N3   C16
CONECT      C21    4 C20  C26  C22  H8
CONECT      C26    4 C21  C25  C16  H9
CONECT      C25    4 C26  C24  H10  H11
CONECT      C24    3 C25  C23  H12
CONECT      C23    3 C24  C22  H14
CONECT      C22    4 C21  C23  H16  H17
CONECT      C16    3 N2   C26  C4
CONECT      C4     3 C16  C3   C5
CONECT      C3     3 C4   C2   H18
CONECT      C2     3 C3   C1   H19
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H21  H22  H23
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H24
CONECT      C11    3 C12  C10  H25
CONECT      C10    3 C11  C9   C13
CONECT      C9     3 C10  C8   H26
CONECT      C8     3 C7   C9   H27
CONECT      C13    3 C10  O1   N
CONECT      O1     1 C13
CONECT      N      3 C13  C14  H28
CONECT      C14    4 N    C15  H29  H30
CONECT      C15    3 C14  O2   N1
CONECT      O2     1 C15
CONECT      N1     3 C15  H31  H32
CONECT      H1     1 C17
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C26
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H14    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C5
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C9
CONECT      H27    1 C8
CONECT      H28    1 N
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 N1
CONECT      H32    1 N1
END   
HET    908             65
HETNAM     908 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-
HETNAM   2 908 yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy
HETNAM   3 908 -phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
FORMUL      908    C27 H30 N4 O4

RESIDUE   909     65
CONECT      C1     3 C2   C6   H1
CONECT      C11    4 C12  N10  H2   H3
CONECT      C12    4 C11  N7   H4   H5
CONECT      C13    4 N10  H6   H7   H8
CONECT      C15    3 C17  N14  N16
CONECT      C17    3 C15  C18  N21
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C20  C23
CONECT      C2     3 C1   C3   N16
CONECT      C20    3 C19  C22  N21
CONECT      C22    4 C20  H9   H10  H11
CONECT      C23    3 C19  C24  O35
CONECT      C24    4 C23  H12  H13  H14
CONECT      C25    3 C18  C26  C30
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  N31
CONECT      C29    3 C28  C30  H17
CONECT      C3     3 C2   C4   N14
CONECT      C30    3 C25  C29  H18
CONECT      C32    3 C34  N31  O33
CONECT      C34    4 C32  H19  H20  H21
CONECT      C4     3 C3   C5   H22
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H23
CONECT      C8     4 C9   N7   H24  H25
CONECT      C9     4 C8   N10  H26  H27
CONECT      N10    3 C11  C13  C9
CONECT      N14    3 C15  C3   H29
CONECT      N16    2 C15  C2
CONECT      N21    3 C17  C20  H31
CONECT      N31    3 C28  C32  H32
CONECT      N7     3 C12  C5   C8
CONECT      O33    1 C32
CONECT      O35    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C4
CONECT      H23    1 C6
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H29    1 N14
CONECT      H31    1 N21
CONECT      H32    1 N31
END   
HET    909             65
HETNAM     909 N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)
HETNAM   2 909 -1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
FORMUL      909    C27 H30 N6 O2

RESIDUE   90A     46
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   O3   H3   H4
CONECT      C3     3 O4   C6   N1
CONECT      C4     4 C5   O3   H5   H6
CONECT      C5     4 C4   O6   H7   H8
CONECT      O4     1 C3
CONECT      C6     4 C3   H9   H10  H11
CONECT      N1     3 C1   C3   H12
CONECT      O3     2 C2   C4
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   C8   H13  H14
CONECT      C8     4 C7   O9   H15  H16
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11  H17  H18
CONECT      C11    4 C10  O12  H19  H20
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    3 C14  O16  O1
CONECT      O16    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      O1     2 C15  H25
CONECT      H25    1 O1
END   
HET    90A             46
HETNAM     90A 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid
FORMUL      90A    C13 H25 N1 O7

RESIDUE   90B     56
CONECT      CAT    4 CAU  CAS  H1   H2
CONECT      CAU    4 CAT  NAV  H3   H4
CONECT      NAV    3 CAU  CAW  H5
CONECT      CAW    4 NAV  CAX  H7   H8
CONECT      CAX    4 CAW  CAS  H9   H10
CONECT      CAS    4 CAT  CAX  NAR  H11
CONECT      NAR    3 CAS  CAQ  H12
CONECT      CAQ    3 NAR  OAY  CAP
CONECT      OAY    1 CAQ
CONECT      CAP    3 CAQ  CAZ  CAO
CONECT      CAZ    3 CAP  CAK  H13
CONECT      CAO    3 CAP  CAM  H14
CONECT      CAM    3 CAO  BR   CAL
CONECT      BR     1 CAM
CONECT      CAL    3 CAM  CAK  H15
CONECT      CAK    3 CAZ  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H16
CONECT      CAI    3 NAJ  SBA  NAH
CONECT      SBA    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H17
CONECT      CAF    3 SBA  CAG  CAE
CONECT      CAE    3 CAF  OBB  NAD
CONECT      OBB    1 CAE
CONECT      NAD    3 CAE  CAC  H18
CONECT      CAC    3 NAD  CAB  CBC
CONECT      CAB    3 CAC  CL   CBG
CONECT      CL     1 CAB
CONECT      CBG    3 CAB  CBF  H19
CONECT      CBF    3 CBG  CBE  H20
CONECT      CBE    3 CBF  CBC  H21
CONECT      CBC    3 CAC  CBE  CBD
CONECT      CBD    4 CBC  H22  H23  H24
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 NAV
CONECT      H7     1 CAW
CONECT      H8     1 CAW
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAS
CONECT      H12    1 NAR
CONECT      H13    1 CAZ
CONECT      H14    1 CAO
CONECT      H15    1 CAL
CONECT      H16    1 NAJ
CONECT      H17    1 CAG
CONECT      H18    1 NAD
CONECT      H19    1 CBG
CONECT      H20    1 CBF
CONECT      H21    1 CBE
CONECT      H22    1 CBD
CONECT      H23    1 CBD
CONECT      H24    1 CBD
END   
HET    90B             56
HETNAM     90B 2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]
HETNAM   2 90B -~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carb
HETNAM   3 90B oxamide
FORMUL      90B    C23 H23 Br1 Cl1 N5 O2 S1

RESIDUE   90C     70
CONECT      C10    3 C15  C11  N07
CONECT      C13    3 C12  C14  C16
CONECT      C15    3 C10  C14  H1
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C22  C19  O21
CONECT      C22    3 C20  C23  H2
CONECT      C24    3 C16  C25  C29
CONECT      C26    4 C25  C27  H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  N04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      C05    4 C06  N04  H13  H14
CONECT      C06    4 C05  N07  H15  H16
CONECT      C08    4 C09  N07  H17  H18
CONECT      C09    4 C08  N04  H19  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 C13  C17  C24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C20  C18  H26
CONECT      C23    3 C17  C22  H27
CONECT      C25    4 C24  C26  H28  H29
CONECT      C27    4 C26  O28  H30  H31
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31  H32
CONECT      C31    3 C30  C32  H33
CONECT      C32    3 C31  C33  H34
CONECT      C33    3 C32  C34  H35
CONECT      C34    3 C29  C33  H36
CONECT      N04    3 C02  C05  C09
CONECT      N07    3 C10  C06  C08
CONECT      O21    2 C20  H38
CONECT      O28    2 C27  H39
CONECT      H1     1 C15
CONECT      H2     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C34
CONECT      H38    1 O21
CONECT      H39    1 O28
END   
HET    90C             70
HETNAM     90C 4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-y
HETNAM   2 90C l)phenyl]pent-1-enyl]phenol
FORMUL      90C    C30 H36 N2 O2

RESIDUE   90D     80
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C03  C07  H9
CONECT      C09    3 C07  C10  C15
CONECT      C10    3 C09  F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C09  C14  C16
CONECT      C16    4 C15  O17  C18  C26
CONECT      O17    2 C16  H13
CONECT      C18    4 C16  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  N21  H18  H19
CONECT      N21    3 C20  C22  H20
CONECT      C22    3 N21  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  H21  H22  H23
CONECT      C26    4 C16  C28  C32  H24
CONECT      C28    4 C26  C29  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  N31  H29  H30
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 C26  N31  H31  H32
CONECT      C33    3 N31  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  H33  H34
CONECT      C36    4 C35  C37  H35  H36
CONECT      C37    4 C36  N38  H37  H38
CONECT      N38    3 C37  C39  H39
CONECT      C39    4 N38  H41  H42  H43
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 O17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 N21
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 N38
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C39
END   
HET    90D             80
HETNAM     90D methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-
HETNAM   2 90D 4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-
HETNAM   3 90D 3-yl}butyl]carbamate
FORMUL      90D    C30 H42 F1 N3 O4

RESIDUE   90E     56
CONECT      FAX    1 CAW
CONECT      CAW    4 FAX  FAY  CAV  CAR
CONECT      FAY    1 CAW
CONECT      CAV    4 CAW  NAU  H1   H2
CONECT      NAU    3 CAV  CAT  H3
CONECT      CAT    4 NAU  CAS  H5   H6
CONECT      CAS    4 CAT  CAR  H7   H8
CONECT      CAR    4 CAW  CAS  NAQ  H9
CONECT      NAQ    3 CAR  CAP  H10
CONECT      CAP    3 NAQ  OAZ  CAO
CONECT      OAZ    1 CAP
CONECT      CAO    3 CAP  CBA  CAN
CONECT      CBA    3 CAO  CAK  H11
CONECT      CAN    3 CAO  CAM  H12
CONECT      CAM    3 CAN  CAL  H13
CONECT      CAL    3 CAM  CAK  H14
CONECT      CAK    3 CBA  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H15
CONECT      CAI    3 NAJ  SBB  NAH
CONECT      SBB    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H16
CONECT      CAF    3 SBB  CAG  CAE
CONECT      CAE    3 CAF  OBC  NAD
CONECT      OBC    1 CAE
CONECT      NAD    3 CAE  CAC  H17
CONECT      CAC    3 NAD  CAB  CBD
CONECT      CAB    3 CAC  CLA  CBH
CONECT      CLA    1 CAB
CONECT      CBH    3 CAB  CBG  H18
CONECT      CBG    3 CBH  CBF  H19
CONECT      CBF    3 CBG  CBD  H20
CONECT      CBD    3 CAC  CBF  CBE
CONECT      CBE    4 CBD  H21  H22  H23
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 NAU
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 NAQ
CONECT      H11    1 CBA
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 NAJ
CONECT      H16    1 CAG
CONECT      H17    1 NAD
CONECT      H18    1 CBH
CONECT      H19    1 CBG
CONECT      H20    1 CBF
CONECT      H21    1 CBE
CONECT      H22    1 CBE
CONECT      H23    1 CBE
END   
HET    90E             56
HETNAM     90E 2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbam
HETNAM   2 90E oyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,
HETNAM   3 90E 3-thiazole-5-carboxamide
FORMUL      90E    C23 H22 Cl1 F2 N5 O2 S1

RESIDUE   90F     81
CONECT      CL1    1 CAV
CONECT      CAV    3 CL1  CAW  CAT
CONECT      CAW    3 CAV  NAX  H1
CONECT      NAX    2 CAW  CAY
CONECT      CAY    3 NAX  CAZ  H2
CONECT      CAZ    3 CAY  CL2  CAT
CONECT      CL2    1 CAZ
CONECT      CAT    3 CAV  CAZ  CAS
CONECT      CAS    4 CAT  CAU  OAJ  H3
CONECT      CAU    4 CAS  H4   H5   H6
CONECT      OAJ    2 CAS  CAA
CONECT      CAA    3 OAJ  CAF  CAB
CONECT      CAF    3 CAA  CAE  H7
CONECT      CAE    3 CAF  CAD  CAI
CONECT      CAB    3 CAA  CAC  H8
CONECT      CAC    3 CAB  CAD  H9
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    3 CAD  NAH  H10
CONECT      NAH    2 NAG  CAI
CONECT      CAI    3 CAE  NAH  NAK
CONECT      NAK    3 CAI  CAL  H11
CONECT      CAL    3 NAK  CAQ  CAM
CONECT      CAQ    3 CAL  CAP  NAR
CONECT      CAP    3 CAQ  CAO  H12
CONECT      NAR    3 CAQ  CBC  H13
CONECT      CBC    3 NAR  OBE  CBD
CONECT      OBE    1 CBC
CONECT      CBD    4 CBC  CBS  H14  H15
CONECT      CBS    4 CBD  H16  H17  H18
CONECT      CAM    3 CAL  FBG  CAN
CONECT      FBG    1 CAM
CONECT      CAN    3 CAM  CAO  H19
CONECT      CAO    3 CAP  CAN  NBF
CONECT      NBF    3 CAO  CBL  CBH
CONECT      CBL    4 NBF  CBK  H20  H21
CONECT      CBK    4 CBL  CBJ  H22  H23
CONECT      CBH    4 NBF  CBI  H24  H25
CONECT      CBI    4 CBH  CBJ  H26  H27
CONECT      CBJ    4 CBK  CBI  NBM  H28
CONECT      NBM    3 CBJ  CBN  CBR
CONECT      CBN    4 NBM  CBO  H30  H31
CONECT      CBO    4 CBN  OBP  H32  H33
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    4 OBP  CBR  H34  H35
CONECT      CBR    4 NBM  CBQ  H36  H37
CONECT      H1     1 CAW
CONECT      H2     1 CAY
CONECT      H3     1 CAS
CONECT      H4     1 CAU
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CAF
CONECT      H8     1 CAB
CONECT      H9     1 CAC
CONECT      H10    1 NAG
CONECT      H11    1 NAK
CONECT      H12    1 CAP
CONECT      H13    1 NAR
CONECT      H14    1 CBD
CONECT      H15    1 CBD
CONECT      H16    1 CBS
CONECT      H17    1 CBS
CONECT      H18    1 CBS
CONECT      H19    1 CAN
CONECT      H20    1 CBL
CONECT      H21    1 CBL
CONECT      H22    1 CBK
CONECT      H23    1 CBK
CONECT      H24    1 CBH
CONECT      H25    1 CBH
CONECT      H26    1 CBI
CONECT      H27    1 CBI
CONECT      H28    1 CBJ
CONECT      H30    1 CBN
CONECT      H31    1 CBN
CONECT      H32    1 CBO
CONECT      H33    1 CBO
CONECT      H34    1 CBQ
CONECT      H35    1 CBQ
CONECT      H36    1 CBR
CONECT      H37    1 CBR
END   
HET    90F             81
HETNAM     90F ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]
HETNAM   2 90F ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morp
HETNAM   3 90F holin-4-ylpiperidin-1-yl)phenyl]propanamide
FORMUL      90F    C32 H36 Cl2 F1 N7 O3

RESIDUE   90G     27
CONECT      O15    1 C14
CONECT      C14    3 O15  C16  N13
CONECT      C16    4 C14  S17  H1   H2
CONECT      S17    2 C16  H3
CONECT      N13    3 C14  C10  H4
CONECT      C10    3 N13  C9   N11
CONECT      C9     3 C10  C8   H5
CONECT      N11    3 C10  N12  H6
CONECT      N12    2 N11  C8
CONECT      C8     3 C9   N12  C3
CONECT      C3     3 C8   C2   C4
CONECT      C2     3 C3   C1   H7
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   CL0  C1
CONECT      CL0    1 C6
CONECT      C1     3 C2   C6   H10
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 S17
CONECT      H4     1 N13
CONECT      H5     1 C9
CONECT      H6     1 N11
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C1
END   
HET    90G             27
HETNAM     90G N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetam
HETNAM   2 90G ide
FORMUL      90G    C11 H10 Cl1 N3 O1 S1

RESIDUE   90H     77
CONECT      N1     3 C8   C2   C9
CONECT      N3     3 C17  C1   H1
CONECT      C4     4 C5   C8   C3   H2
CONECT      C5     4 C4   C6   C7   C3
CONECT      C6     4 C5   H3   H4   H5
CONECT      C7     4 C5   H6   H7   H8
CONECT      C8     4 N1   C4   H9   H10
CONECT      C10    4 C9   C11  N2   H11
CONECT      C13    4 C11  H12  H13  H14
CONECT      C15    3 N2   C16  O2
CONECT      C17    4 N3   C21  C18  H15
CONECT      C20    4 N4   H16  H17  H18
CONECT      C21    4 C17  C22  H19  H20
CONECT      C22    4 C21  C23  C25  H21
CONECT      C24    4 C23  N5   H22  H23
CONECT      O1     1 C1
CONECT      C1     3 N3   O1   C2
CONECT      C2     4 N1   C1   C3   H24
CONECT      C3     4 C4   C5   C2   H25
CONECT      C9     3 N1   C10  O3
CONECT      C11    4 C10  C13  C12  C14
CONECT      C12    4 C11  H26  H27  H28
CONECT      C14    4 C11  H29  H30  H31
CONECT      N2     3 C10  C15  H32
CONECT      C16    4 C15  F1   F2   F3
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      O2     1 C15
CONECT      O3     1 C9
CONECT      C18    4 C17  O4   C19  H33
CONECT      O4     2 C18  H34
CONECT      C19    3 C18  N4   O5
CONECT      N4     3 C20  C19  H35
CONECT      O5     1 C19
CONECT      C23    4 C22  C24  H36  H37
CONECT      N5     3 C24  C25  H38
CONECT      C25    3 C22  N5   O6
CONECT      O6     1 C25
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 N2
CONECT      H33    1 C18
CONECT      H34    1 O4
CONECT      H35    1 N4
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 N5
END   
HET    90H             77
HETNAM     90H (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1
HETNAM   2 90H -[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-
HETNAM   3 90H [3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1
HETNAM   4 90H .0]hexane-2-carboxamide
FORMUL      90H    C25 H38 F3 N5 O6

RESIDUE   90I     75
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C3   C1   C7
CONECT      C6     3 C5   C7   H6
CONECT      C1     4 C2   O1   H11  H12
CONECT      C15    4 C18  C14  C16  H18
CONECT      C18    3 C15  N2   O2
CONECT      C14    4 C15  C13  H16  H17
CONECT      C28    3 C27  C23  H29
CONECT      C27    3 C28  C26  H28
CONECT      C26    3 C27  C25  H27
CONECT      C25    3 C26  C24  H26
CONECT      C24    3 C25  C23  H25
CONECT      C23    3 C28  C24  C22
CONECT      C22    4 C23  C21  H24  H23
CONECT      N      3 C    C11  C8
CONECT      C      3 N    O    O1
CONECT      O      1 C
CONECT      C10    4 C11  C9   H10  H13
CONECT      C11    4 N    C10  C12  H14
CONECT      C12    3 C11  N1   O5
CONECT      C13    4 C14  C19  N1   H15
CONECT      C16    4 C15  C17  H2A  H19
CONECT      C17    4 C16  N2   H2C  H2B
CONECT      C19    4 C13  C20  O4   H1
CONECT      C20    3 C19  N3   O3
CONECT      C21    4 C22  N3   H21  H22
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 N    C9   H82  H81
CONECT      C9     4 C10  C8   H91  H92
CONECT      N1     3 C12  C13  H93
CONECT      N2     3 C18  C17  H94
CONECT      N3     3 C20  C21  H32
CONECT      O1     2 C1   C
CONECT      O2     1 C18
CONECT      O3     1 C20
CONECT      O4     2 C19  H42
CONECT      O5     1 C12
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H18    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H29    1 C28
CONECT      H28    1 C27
CONECT      H27    1 C26
CONECT      H26    1 C25
CONECT      H25    1 C24
CONECT      H24    1 C22
CONECT      H23    1 C22
CONECT      H10    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H2A    1 C16
CONECT      H19    1 C16
CONECT      H2C    1 C17
CONECT      H2B    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H7     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 N1
CONECT      H94    1 N2
CONECT      H32    1 N3
CONECT      H1     1 C19
CONECT      H42    1 O4
END   
HET    90I             75
HETSYN     90I (phenylmethyl) (2S)-2-[[(2S)-3,4-bis(oxidanylidene)-1-[
HETSYN   2 90I (3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylam
HETSYN   3 90I ino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
HETNAM     90I benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-y
HETNAM   2 90I l)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1
HETNAM   3 90I -carboxylate
FORMUL      90I    C29 H36 N4 O6

RESIDUE   90J     27
CONECT      C3     3 C4   N2   H1
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   N1   N5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  F9
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C6   C10  H5
CONECT      O12    1 C12
CONECT      S13    2 C13  H6
CONECT      F9     1 C9
CONECT      N2     3 C3   N1   H7
CONECT      N1     2 C5   N2
CONECT      C13    4 S13  C12  H8   H9
CONECT      C12    3 O12  C13  N5
CONECT      N5     3 C5   C12  H10
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 S13
CONECT      H7     1 N2
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N5
END   
HET    90J             27
HETNAM     90J N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetam
HETNAM   2 90J ide
FORMUL      90J    C11 H10 F1 N3 O1 S1

RESIDUE   90K     53
CONECT      CBD    4 CBC  H1   H2   H3
CONECT      CBC    3 CBD  CBE  CAC
CONECT      CBE    3 CBC  CBF  H4
CONECT      CBF    3 CBE  CBG  H5
CONECT      CBG    3 CBF  CAB  H6
CONECT      CAB    3 CBG  CL1  CAC
CONECT      CL1    1 CAB
CONECT      CAC    3 CBC  CAB  NAD
CONECT      NAD    3 CAC  CAE  H7
CONECT      CAE    3 NAD  OBB  CAF
CONECT      OBB    1 CAE
CONECT      CAF    3 CAE  SBA  CAG
CONECT      SBA    2 CAF  CAI
CONECT      CAG    3 CAF  NAH  H8
CONECT      NAH    2 CAG  CAI
CONECT      CAI    3 SBA  NAH  NAJ
CONECT      NAJ    3 CAI  CAK  H9
CONECT      CAK    3 NAJ  CAZ  CAL
CONECT      CAZ    3 CAK  CAO  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAZ  CAN  CAP
CONECT      CAP    3 CAO  OAY  NAQ
CONECT      OAY    1 CAP
CONECT      NAQ    3 CAP  CAR  H14
CONECT      CAR    3 NAQ  CAX  CAS
CONECT      CAX    3 CAR  CAV  H15
CONECT      CAV    3 CAX  NAW  CAU
CONECT      NAW    3 CAV  H16  H17
CONECT      CAU    3 CAV  CAT  H18
CONECT      CAT    3 CAU  CAS  H19
CONECT      CAS    3 CAR  CAT  H20
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CBE
CONECT      H5     1 CBF
CONECT      H6     1 CBG
CONECT      H7     1 NAD
CONECT      H8     1 CAG
CONECT      H9     1 NAJ
CONECT      H10    1 CAZ
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 CAX
CONECT      H16    1 NAW
CONECT      H17    1 NAW
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CAS
END   
HET    90K             53
HETNAM     90K 2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-c
HETNAM   2 90K hloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
FORMUL      90K    C24 H20 Cl1 N5 O2 S1

RESIDUE   90L     81
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   C22
CONECT      C4     4 C3   C5   C7   H2
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C1   H3   H4
CONECT      O35    2 C34  H5
CONECT      C34    4 O35  C33  H6   H7
CONECT      C33    4 C34  C32  H8   H9
CONECT      C32    4 C33  C27  H10  H11
CONECT      C27    4 C32  C26  C28  H12
CONECT      C26    4 C27  O31  C25  H13
CONECT      O31    2 C26  H14
CONECT      C25    4 C26  C24  H15  H16
CONECT      C28    4 C27  O30  C29  H17
CONECT      O30    2 C28  H18
CONECT      C29    3 C28  C24  H19
CONECT      C24    3 C25  C29  C23
CONECT      C23    3 C24  C22  H20
CONECT      C22    3 C3   C23  H21
CONECT      C7     4 C4   C8   H22  H23
CONECT      C8     4 C7   C9   H24  H25
CONECT      C9     4 C5   C8   C12  H26
CONECT      C10    4 C5   H27  H28  H29
CONECT      C1     4 C2   C6   H30  H31
CONECT      C12    4 C9   C14  C15  H32
CONECT      C14    4 C12  H33  H34  H35
CONECT      C15    4 C12  C16  H36  H37
CONECT      C16    4 C15  C17  H38  H39
CONECT      C17    4 C16  C18  H40  H41
CONECT      C18    4 C17  O21  C20  C19
CONECT      O21    2 C18  H42
CONECT      C20    4 C18  H43  H44  H45
CONECT      C19    4 C18  H46  H47  H48
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 O35
CONECT      H6     1 C34
CONECT      H7     1 C34
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C27
CONECT      H13    1 C26
CONECT      H14    1 O31
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C28
CONECT      H18    1 O30
CONECT      H19    1 C29
CONECT      H20    1 C23
CONECT      H21    1 C22
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 C12
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H36    1 C15
CONECT      H37    1 C15
CONECT      H38    1 C16
CONECT      H39    1 C16
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 O21
CONECT      H43    1 C20
CONECT      H44    1 C20
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C19
CONECT      H48    1 C19
END   
HET    90L             81
HETSYN     90L (1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-me
HETSYN   2 90L thylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-i
HETSYN   3 90L nden-4-yl }vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3
HETSYN   4 90L -diol
HETNAM     90L (1R,2R,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-m
HETNAM   2 90L ethyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroind
HETNAM   3 90L en-4-yl]e thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,
HETNAM   4 90L 3-diol
FORMUL      90L    C29 H48 O4

RESIDUE   90M     30
CONECT      N1     3 C5   N2   H1
CONECT      C2     3 C5   C3   C4B
CONECT      C5     3 N1   C2   N5
CONECT      C6     3 C3   C11  C7
CONECT      C8     3 C7   C9   H2
CONECT      C3     3 C2   C6   N2
CONECT      O12    1 C12
CONECT      C10    3 C11  C9   H3
CONECT      C11    3 C6   C10  H4
CONECT      F9     1 C9
CONECT      C12    3 O12  C13  N5
CONECT      C13    4 C12  S13  H5   H6
CONECT      C4B    4 C2   H7   H8   H9
CONECT      N5     3 C5   C12  H10
CONECT      C7     3 C6   C8   H11
CONECT      C9     3 C8   C10  F9
CONECT      N2     2 N1   C3
CONECT      S13    2 C13  H12
CONECT      H1     1 N1
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C4B
CONECT      H8     1 C4B
CONECT      H9     1 C4B
CONECT      H10    1 N5
CONECT      H11    1 C7
CONECT      H12    1 S13
END   
HET    90M             30
HETNAM     90M N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfa
HETNAM   2 90M nylacetamide
FORMUL      90M    C12 H12 F1 N3 O1 S1

RESIDUE   90N     53
CONECT      CBE    4 CBD  H1   H2   H3
CONECT      CBD    3 CBE  CBF  CAC
CONECT      CBF    3 CBD  CBG  H4
CONECT      CBG    3 CBF  CBH  H5
CONECT      CBH    3 CBG  CAB  H6
CONECT      CAB    3 CBH  CL1  CAC
CONECT      CL1    1 CAB
CONECT      CAC    3 CBD  CAB  NAD
CONECT      NAD    3 CAC  CAE  H7
CONECT      CAE    3 NAD  OBC  CAF
CONECT      OBC    1 CAE
CONECT      CAF    3 CAE  SBB  CAG
CONECT      SBB    2 CAF  CAI
CONECT      CAG    3 CAF  NAH  H8
CONECT      NAH    2 CAG  CAI
CONECT      CAI    3 SBB  NAH  NAJ
CONECT      NAJ    3 CAI  CAK  H9
CONECT      CAK    3 NAJ  CBA  CAL
CONECT      CBA    3 CAK  CAO  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CBA  CAN  CAP
CONECT      CAP    3 CAO  OAZ  NAQ
CONECT      OAZ    1 CAP
CONECT      NAQ    3 CAP  CAR  H14
CONECT      CAR    3 NAQ  NAS  NAY
CONECT      NAS    2 CAR  CAT
CONECT      NAY    2 CAR  CAW
CONECT      CAW    3 NAY  CAX  NAV
CONECT      CAX    4 CAW  H15  H16  H17
CONECT      NAV    2 CAW  CAT
CONECT      CAT    3 NAS  NAV  NAU
CONECT      NAU    3 CAT  H18  H19
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBF
CONECT      H5     1 CBG
CONECT      H6     1 CBH
CONECT      H7     1 NAD
CONECT      H8     1 CAG
CONECT      H9     1 NAJ
CONECT      H10    1 CBA
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 CAX
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 NAU
CONECT      H19    1 NAU
END   
HET    90N             53
HETNAM     90N 2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]
HETNAM   2 90N phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-th
HETNAM   3 90N iazole-5-carboxamide
FORMUL      90N    C22 H19 Cl1 N8 O2 S1

RESIDUE   90O     81
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   C22
CONECT      C4     4 C3   C5   C7   H2
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C1   H3   H4
CONECT      O35    2 C34  H5
CONECT      C34    4 O35  C33  H6   H7
CONECT      C33    4 C34  C32  H8   H9
CONECT      C32    4 C33  C27  H10  H11
CONECT      C27    4 C32  C26  C28  H12
CONECT      C26    4 C27  O31  C25  H13
CONECT      O31    2 C26  H14
CONECT      C25    4 C26  C24  H15  H16
CONECT      C28    4 C27  O30  C29  H17
CONECT      O30    2 C28  H18
CONECT      C29    3 C28  C24  H19
CONECT      C24    3 C25  C29  C23
CONECT      C23    3 C24  C22  H20
CONECT      C22    3 C3   C23  H21
CONECT      C7     4 C4   C8   H22  H23
CONECT      C8     4 C7   C9   H24  H25
CONECT      C9     4 C5   C8   C12  H26
CONECT      C10    4 C5   H27  H28  H29
CONECT      C1     4 C2   C6   H30  H31
CONECT      C12    4 C9   C14  C15  H32
CONECT      C14    4 C12  H33  H34  H35
CONECT      C15    4 C12  C16  H36  H37
CONECT      C16    4 C15  C17  H38  H39
CONECT      C17    4 C16  C18  H40  H41
CONECT      C18    4 C17  O21  C20  C19
CONECT      O21    2 C18  H42
CONECT      C20    4 C18  H43  H44  H45
CONECT      C19    4 C18  H46  H47  H48
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 O35
CONECT      H6     1 C34
CONECT      H7     1 C34
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C27
CONECT      H13    1 C26
CONECT      H14    1 O31
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C28
CONECT      H18    1 O30
CONECT      H19    1 C29
CONECT      H20    1 C23
CONECT      H21    1 C22
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 C12
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H36    1 C15
CONECT      H37    1 C15
CONECT      H38    1 C16
CONECT      H39    1 C16
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 O21
CONECT      H43    1 C20
CONECT      H44    1 C20
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C19
CONECT      H48    1 C19
END   
HET    90O             81
HETSYN     90O (1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-me
HETSYN   2 90O thylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-i
HETSYN   3 90O nden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-
HETSYN   4 90O diol
HETNAM     90O (1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-m
HETNAM   2 90O ethyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroind
HETNAM   3 90O en-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3
HETNAM   4 90O -diol
FORMUL      90O    C29 H48 O4

RESIDUE   90P     68
CONECT      C4     3 N1   N4   N
CONECT      C5     3 N1   N2   C12
CONECT      C6     4 C7   N2   C11  H1
CONECT      N1     2 C4   C5
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   N3   H4   H5
CONECT      N2     3 C5   C6   H6
CONECT      C9     4 N3   H7   H8   C23
CONECT      C10    4 C11  N3   H10  H11
CONECT      C11    4 C6   C10  H12  H13
CONECT      C12    3 C5   C13  C3
CONECT      N3     3 C8   C9   C10
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  O1   C1
CONECT      C15    4 O1   H16  H17  H18
CONECT      N4     3 C4   C16  C17
CONECT      C16    4 N4   H19  H20  H21
CONECT      C17    4 N4   C22  C18  H22
CONECT      C22    4 C17  C21  H23  H24
CONECT      C21    4 C22  C20  H25  H26
CONECT      C20    4 C21  C19  H27  H28
CONECT      C19    4 C20  C18  H29  H30
CONECT      C18    4 C17  C19  H31  H32
CONECT      N      2 C4   C3
CONECT      C3     3 C12  N    C2
CONECT      C2     3 C3   C1   H33
CONECT      O1     2 C14  C15
CONECT      C1     3 C14  C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H34  H35  H36
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N2
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C2
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      C23    4 C9   H9   H14  H37
CONECT      H9     1 C23
CONECT      H14    1 C23
CONECT      H37    1 C23
END   
HET    90P             68
HETNAM     90P N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimeth
HETNAM   2 90P oxy-N~2~-methylquinazoline-2,4-diamine
FORMUL      90P    C24 H37 N5 O2

RESIDUE   90Q     32
CONECT      CAA    3 CAB  CAC  OAG
CONECT      CAB    3 CAA  CAD  CAI
CONECT      CAC    3 CAA  CAE  H1
CONECT      CAD    3 CAB  CAF  OAL
CONECT      CAE    3 CAC  CAF  OAK
CONECT      CAF    3 CAD  CAE  H2
CONECT      CAH    4 CAJ  CAN  OAG  H3
CONECT      CAI    3 CAB  CAJ  OAM
CONECT      CAJ    4 CAH  CAI  H4   H5
CONECT      CAN    3 CAH  CAO  CAP
CONECT      CAO    3 CAN  CAQ  H6
CONECT      CAP    3 CAN  CAR  H7
CONECT      CAQ    3 CAO  CAS  H8
CONECT      CAR    3 CAP  CAS  CLA
CONECT      CAS    3 CAQ  CAR  OAT
CONECT      OAG    2 CAA  CAH
CONECT      OAK    2 CAE  H9
CONECT      OAL    2 CAD  H10
CONECT      OAM    1 CAI
CONECT      OAT    2 CAS  H11
CONECT      CLA    1 CAR
CONECT      H1     1 CAC
CONECT      H2     1 CAF
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAQ
CONECT      H9     1 OAK
CONECT      H10    1 OAL
CONECT      H11    1 OAT
END   
HET    90Q             32
HETNAM     90Q (2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxida
HETNAM   2 90Q nyl)-2,3-dihydrochromen-4-one
FORMUL      90Q    C15 H11 Cl O5

RESIDUE   90R     22
CONECT      O3     1 C5
CONECT      C5     3 O3   C2   C7
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   O1   C9
CONECT      O1     2 C6   H1
CONECT      C9     3 C6   C10  H2
CONECT      C10    3 C9   C8   H3
CONECT      C8     3 C10  C1   H4
CONECT      C1     3 C2   C8   C4
CONECT      C4     3 C1   O2   C3
CONECT      O2     1 C4
CONECT      C3     3 C4   C11  C7
CONECT      C11    4 C3   H8   H9   H10
CONECT      C7     3 C5   C3   H11
CONECT      H1     1 O1
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C7
END   
HET    90R             22
HETSYN     90R plumbagin
HETNAM     90R 5-hydroxy-2-methylnaphthalene-1,4-dione
FORMUL      90R    C11 H8 O3

RESIDUE   90S     39
CONECT      C4     3 C5   C2   N9
CONECT      C14    4 C13  C15  H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C10  N7
CONECT      C10    3 C6   N12  O11
CONECT      C13    4 C14  N12  H4   H5
CONECT      C3     4 C2   H6   H7   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C15    4 C14  C16  N17  H13
CONECT      C16    4 C15  N12  H14  H15
CONECT      C18    3 C19  N17  H16
CONECT      C19    3 C18  C20  BR2
CONECT      C2     4 C4   C3   C1   H17
CONECT      C20    3 C19  N21  H18
CONECT      N12    3 C10  C13  C16
CONECT      N17    3 C15  C18  N21
CONECT      N21    2 C20  N17
CONECT      N7     3 C6   N9   H8
CONECT      N9     2 C4   N7
CONECT      O11    1 C10
CONECT      BR2    1 C19
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C2
CONECT      H18    1 C20
CONECT      H8     1 N7
END   
HET    90S             39
HETNAM     90S [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(pr
HETNAM   2 90S opan-2-yl)-1H-pyrazol-5-yl]methanone
FORMUL      90S    C14 H18 Br1 N5 O1

RESIDUE   90T     54
CONECT      OAV    2 CAU  H1
CONECT      CAU    3 OAV  OAW  CAT
CONECT      OAW    1 CAU
CONECT      CAT    4 CAU  CAX  CAS  H2
CONECT      CAX    4 CAT  NAQ  H3   H4
CONECT      CAS    4 CAT  CAR  H5   H6
CONECT      CAR    4 CAS  NAQ  H7   H8
CONECT      NAQ    3 CAX  CAR  CAP
CONECT      CAP    3 NAQ  OAY  CAO
CONECT      OAY    1 CAP
CONECT      CAO    3 CAP  CAZ  CAN
CONECT      CAZ    3 CAO  CAK  H9
CONECT      CAN    3 CAO  CAM  H10
CONECT      CAM    3 CAN  CAL  H11
CONECT      CAL    3 CAM  CAK  H12
CONECT      CAK    3 CAZ  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H13
CONECT      CAI    3 NAJ  SBA  NAH
CONECT      SBA    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H14
CONECT      CAF    3 SBA  CAG  CAE
CONECT      CAE    3 CAF  OBB  NAD
CONECT      OBB    1 CAE
CONECT      NAD    3 CAE  CAC  H15
CONECT      CAC    3 NAD  CAB  CBC
CONECT      CAB    3 CAC  CL1  CBG
CONECT      CL1    1 CAB
CONECT      CBG    3 CAB  CBF  H16
CONECT      CBF    3 CBG  CBE  H17
CONECT      CBE    3 CBF  CBC  H18
CONECT      CBC    3 CAC  CBE  CBD
CONECT      CBD    4 CBC  H19  H20  H21
CONECT      H1     1 OAV
CONECT      H2     1 CAT
CONECT      H3     1 CAX
CONECT      H4     1 CAX
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 CAZ
CONECT      H10    1 CAN
CONECT      H11    1 CAM
CONECT      H12    1 CAL
CONECT      H13    1 NAJ
CONECT      H14    1 CAG
CONECT      H15    1 NAD
CONECT      H16    1 CBG
CONECT      H17    1 CBF
CONECT      H18    1 CBE
CONECT      H19    1 CBD
CONECT      H20    1 CBD
CONECT      H21    1 CBD
END   
HET    90T             54
HETNAM     90T (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoy
HETNAM   2 90T l]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-
HETNAM   3 90T carboxylic acid
FORMUL      90T    C23 H21 Cl1 N4 O4 S1

RESIDUE   90U     66
CONECT      N1     3 C8   C2   C9
CONECT      N3     3 C19  H1   H2
CONECT      C4     4 C5   C8   C3   H3
CONECT      C5     4 C4   C6   C7   C3
CONECT      C6     4 C5   H4   H5   H6
CONECT      C7     4 C5   H7   H8   H9
CONECT      C8     4 N1   C4   H10  H11
CONECT      C10    4 O2   C11  H12  H13
CONECT      C13    3 C12  C14  H14
CONECT      C15    3 C14  C16  H15
CONECT      C17    4 C20  N2   C18  H16
CONECT      C20    4 C17  C21  H17  H18
CONECT      C21    4 C20  C22  C24  H19
CONECT      C22    4 C21  C23  H20  H21
CONECT      C24    3 C21  N4   O6
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 N1   C1   C3   H22
CONECT      C3     4 C4   C5   C2   H23
CONECT      C9     3 N1   O2   O3
CONECT      O2     2 C10  C9
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H24
CONECT      C14    3 C13  C15  H25
CONECT      C16    3 C15  C11  H26
CONECT      O3     1 C9
CONECT      N2     3 C17  C1   H27
CONECT      C18    4 C17  O4   C19  H28
CONECT      O4     2 C18  H29
CONECT      C19    3 N3   C18  O5
CONECT      O5     1 C19
CONECT      C23    4 C22  N4   H30  H31
CONECT      N4     3 C24  C23  H32
CONECT      O6     1 C24
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C16
CONECT      H27    1 N2
CONECT      H28    1 C18
CONECT      H29    1 O4
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 N4
END   
HET    90U             66
HETNAM     90U benzyl (1R,2S,5S)-2-({(2S,3R)-4-amino-3-hydroxy-4-oxo-1
HETNAM   2 90U -[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}carbamoyl)-6,6-d
HETNAM   3 90U imethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
FORMUL      90U    C24 H32 N4 O6

RESIDUE   90V     43
CONECT      C4     3 C5   C2   N9
CONECT      C14    4 C13  C15 H142 H141
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C10  N7
CONECT      C10    3 C6   N12  O11
CONECT      C13    4 C14  N12 H132 H131
CONECT      C3     4 C2   H32  H31  H33
CONECT      C1     4 C2   H13  H12  H11
CONECT      C15    4 C14  C17  N18  H16
CONECT      C17    4 C15  N12 H172 H171
CONECT      C19    3 C21  N18  O20
CONECT      C2     4 C4   C3   C1   H21
CONECT      C21    4 C19  C22  C23 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C21  C22 H232 H231
CONECT      N12    3 C10  C13  C17
CONECT      N18    3 C15  C19 H181
CONECT      N7     3 C6   N9   H8
CONECT      N9     2 C4   N7
CONECT      O11    1 C10
CONECT      O20    1 C19
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H51    1 C5
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H33    1 C3
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H16    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H21    1 C2
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H181    1 N18
CONECT      H8     1 N7
END   
HET    90V             43
HETNAM     90V N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrro
HETNAM   2 90V lidin-3-yl}cyclopropanecarboxamide
FORMUL      90V    C15 H22 N4 O2

RESIDUE   90W     58
CONECT      CAS    4 CAT  CAR  H1   H2
CONECT      CAT    4 CAS  CAU  H3   H4
CONECT      CAU    4 CAT  OAV  CAW  H5
CONECT      OAV    2 CAU  H6
CONECT      CAW    4 CAU  CAX  H7   H8
CONECT      CAX    4 CAW  CAR  H9   H10
CONECT      CAR    4 CAS  CAX  NAQ  H11
CONECT      NAQ    3 CAR  CAP  H12
CONECT      CAP    3 NAQ  OAY  CAO
CONECT      OAY    1 CAP
CONECT      CAO    3 CAP  CAZ  CAN
CONECT      CAZ    3 CAO  CAK  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAM    3 CAN  CAL  H15
CONECT      CAL    3 CAM  CAK  H16
CONECT      CAK    3 CAZ  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H17
CONECT      CAI    3 NAJ  SBA  NAH
CONECT      SBA    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H18
CONECT      CAF    3 SBA  CAG  CAE
CONECT      CAE    3 CAF  OBB  NAD
CONECT      OBB    1 CAE
CONECT      NAD    3 CAE  CAC  H19
CONECT      CAC    3 NAD  CAB  CBC
CONECT      CAB    3 CAC  CLA  CBG
CONECT      CLA    1 CAB
CONECT      CBG    3 CAB  CBF  H20
CONECT      CBF    3 CBG  CBE  H21
CONECT      CBE    3 CBF  CBC  H22
CONECT      CBC    3 CAC  CBE  CBD
CONECT      CBD    4 CBC  H23  H24  H25
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 OAV
CONECT      H7     1 CAW
CONECT      H8     1 CAW
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAR
CONECT      H12    1 NAQ
CONECT      H13    1 CAZ
CONECT      H14    1 CAN
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 NAJ
CONECT      H18    1 CAG
CONECT      H19    1 NAD
CONECT      H20    1 CBG
CONECT      H21    1 CBF
CONECT      H22    1 CBE
CONECT      H23    1 CBD
CONECT      H24    1 CBD
CONECT      H25    1 CBD
END   
HET    90W             58
HETNAM     90W ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcy
HETNAM   2 90W clohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxa
HETNAM   3 90W mide
FORMUL      90W    C24 H25 Cl1 N4 O3 S1

RESIDUE   90X     75
CONECT      N1     3 C12  C13  H93
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   CL
CONECT      C8     4 C9   N    H81  H82
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C11  H13  H10
CONECT      C11    4 C10  C12  N    H14
CONECT      C12    3 N1   C11  O5
CONECT      C15    4 C16  C14  C18  H18
CONECT      C7     3 C2   C6   CL1
CONECT      C16    4 C15  C17  H2A  H19
CONECT      N      3 C8   C11  C
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     4 C    O1   H12  H11
CONECT      C13    4 N1   C14  C19  H15
CONECT      C14    4 C15  C13  H16  H17
CONECT      C17    4 C16  N2   H2C  H2B
CONECT      C18    3 C15  N2   O2
CONECT      C19    4 C13  O4   C20  H1
CONECT      C6     3 C5   C7   H6
CONECT      N2     3 C17  C18  H94
CONECT      O1     2 C2   C1
CONECT      O2     1 C18
CONECT      O3     1 C20
CONECT      O4     2 C19  H42
CONECT      O5     1 C12
CONECT      CL     1 C5
CONECT      CL1    1 C7
CONECT      C20    3 C19  O3   N3
CONECT      C21    4 C22  N3   H22  H21
CONECT      C22    4 C21  C23  H23  H24
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  H27
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C23  C27  H29
CONECT      N3     3 C20  C21  H32
CONECT      H93    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H13    1 C10
CONECT      H10    1 C10
CONECT      H14    1 C11
CONECT      H18    1 C15
CONECT      H2A    1 C16
CONECT      H19    1 C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H2C    1 C17
CONECT      H2B    1 C17
CONECT      H6     1 C6
CONECT      H94    1 N2
CONECT      H22    1 C21
CONECT      H21    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H32    1 N3
CONECT      H1     1 C19
CONECT      H42    1 O4
END   
HET    90X             75
HETSYN     90X (2S)-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-[(2S)-
HETSYN   2 90X 3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidi
HETSYN   3 90X n-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-
HETSYN   4 90X carboxamide
HETNAM     90X (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-
HETNAM   2 90X 1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-
HETNAM   3 90X yl)pyrrolidine-2-carboxamide
FORMUL      90X    C29 H34 Cl2 N4 O6

RESIDUE   90Z     69
CONECT      CAS    4 CAT  CAR  H1   H2
CONECT      CAT    4 CAS  CAU  CAV  NAW
CONECT      CAU    4 CAT  H3   H4   H5
CONECT      CAV    4 CAT  H6   H7   H8
CONECT      NAW    3 CAT  OAX  CAY
CONECT      OAX    2 NAW  H9
CONECT      CAY    4 NAW  CAZ  CBA  CBB
CONECT      CAZ    4 CAY  H10  H11  H12
CONECT      CBA    4 CAY  H13  H14  H15
CONECT      CBB    4 CAY  CAR  H16  H17
CONECT      CAR    4 CAS  CBB  NAQ  H18
CONECT      NAQ    3 CAR  CAP  H19
CONECT      CAP    3 NAQ  OBC  CAO
CONECT      OBC    1 CAP
CONECT      CAO    3 CAP  CBD  CAN
CONECT      CBD    3 CAO  CAK  H20
CONECT      CAN    3 CAO  CAM  H21
CONECT      CAM    3 CAN  CAL  H22
CONECT      CAL    3 CAM  CAK  H23
CONECT      CAK    3 CBD  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H24
CONECT      CAI    3 NAJ  SBE  NAH
CONECT      SBE    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H25
CONECT      CAF    3 SBE  CAG  CAE
CONECT      CAE    3 CAF  OBF  NAD
CONECT      OBF    1 CAE
CONECT      NAD    3 CAE  CAC  H26
CONECT      CAC    3 NAD  CAB  CBG
CONECT      CAB    3 CAC  CLA  CBK
CONECT      CLA    1 CAB
CONECT      CBK    3 CAB  CBJ  H27
CONECT      CBJ    3 CBK  CBI  H28
CONECT      CBI    3 CBJ  CBG  H29
CONECT      CBG    3 CAC  CBI  CBH
CONECT      CBH    4 CBG  H30  H31  H32
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAU
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 OAX
CONECT      H10    1 CAZ
CONECT      H11    1 CAZ
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CAR
CONECT      H19    1 NAQ
CONECT      H20    1 CBD
CONECT      H21    1 CAN
CONECT      H22    1 CAM
CONECT      H23    1 CAL
CONECT      H24    1 NAJ
CONECT      H25    1 CAG
CONECT      H26    1 NAD
CONECT      H27    1 CBK
CONECT      H28    1 CBJ
CONECT      H29    1 CBI
CONECT      H30    1 CBH
CONECT      H31    1 CBH
CONECT      H32    1 CBH
END   
HET    90Z             69
HETNAM     90Z ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetr
HETNAM   2 90Z amethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amin
HETNAM   3 90Z o]-1,3-thiazole-5-carboxamide
FORMUL      90Z    C27 H32 Cl1 N5 O3 S1

RESIDUE   910     44
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N29    3 C11  C30 HN29
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    3 C30  C34  C38
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      HO7    1 O7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    910             44
HETNAM     910 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THI
HETNAM   2 910 OPHENE-2-CARBOXYLIC ACID
FORMUL      910    C20 H16 Br1 N1 O5 S1

RESIDUE   911     19
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O5     2 P1   HO5
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   H16 H16A H16B
xxCONECT      HO3    1 O3
xxCONECT      HO5    1 O5
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    911             19
HETSYN     911 Etidronic acid
HETNAM     911 (1-hydroxyethane-1,1-diyl)bis(phosphonic acid)
FORMUL      911    C2 H8 O7 P2

RESIDUE   912     63
CONECT      CAS    4 CAT  CAR  H1   H2
CONECT      CAT    4 CAS  CAU  H3   H4
CONECT      CAU    4 CAT  CAW  OAV  CAX
CONECT      CAW    4 CAU  H5   H6   H7
CONECT      OAV    2 CAU  H8
CONECT      CAX    4 CAU  CAY  H9   H10
CONECT      CAY    4 CAX  CAR  H11  H12
CONECT      CAR    4 CAS  CAY  NAQ  H13
CONECT      NAQ    3 CAR  CAP  H14
CONECT      CAP    3 NAQ  OAZ  CAO
CONECT      OAZ    1 CAP
CONECT      CAO    3 CAP  CBA  CAN
CONECT      CBA    3 CAO  CAK  H15
CONECT      CAN    3 CAO  CAM  H16
CONECT      CAM    3 CAN  CAL  H17
CONECT      CAL    3 CAM  CAK  H18
CONECT      CAK    3 CBA  CAL  NAJ
CONECT      NAJ    2 CAK  CAI
CONECT      CAI    3 NAJ  SBB  NAH
CONECT      SBB    2 CAI  CAF
CONECT      NAH    3 CAI  CAG  H19
CONECT      CAG    4 NAH  CAF  H20  H29
CONECT      CAF    4 SBB  CAG  CAE  H21
CONECT      CAE    3 CAF  OBC  NAD
CONECT      OBC    1 CAE
CONECT      NAD    3 CAE  CAC  H22
CONECT      CAC    3 NAD  CAB  CBD
CONECT      CAB    3 CAC  CLA  CBH
CONECT      CLA    1 CAB
CONECT      CBH    3 CAB  CBG  H23
CONECT      CBG    3 CBH  CBF  H24
CONECT      CBF    3 CBG  CBD  H25
CONECT      CBD    3 CAC  CBF  CBE
CONECT      CBE    4 CBD  H26  H27  H28
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 OAV
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 CAR
CONECT      H14    1 NAQ
CONECT      H15    1 CBA
CONECT      H16    1 CAN
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 NAH
CONECT      H20    1 CAG
CONECT      H21    1 CAF
CONECT      H22    1 NAD
CONECT      H23    1 CBH
CONECT      H24    1 CBG
CONECT      H25    1 CBF
CONECT      H26    1 CBE
CONECT      H27    1 CBE
CONECT      H28    1 CBE
CONECT      H29    1 CAG
END   
HET    912             63
HETNAM     912 (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-met
HETNAM   2 912 hyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-th
HETNAM   3 912 iazolidine-5-carboxamide
FORMUL      912    C25 H29 Cl1 N4 O3 S1

RESIDUE   913     24
CONECT      C1     4 N1   C2  H11C H12C
CONECT      N1     3 C1  H11N H12N
CONECT      C2     3 C1   C3   C11
CONECT      N2     3 C6   C7   N8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C11
CONECT      C7     3 N2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N8   H9
CONECT      C11    3 C2   C6   H11
CONECT      N8     2 N2   C9
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    913             24
HETSYN     913 FRAGMENT CC32913
HETNAM     913 (3-PYRAZOL-1-YLPHENYL)METHANAMINE
FORMUL      913    C10 H11 N3

RESIDUE   914     43
CONECT      C1     4 O1   C2   O2   H1
CONECT      F1     1 C3
CONECT      N1     3 C4   C5   C7
CONECT      O1     2 C1   C4
CONECT      P1     4 O3   O4   O8   C10
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C6   C7
CONECT      O2     2 C1   C10
CONECT      P2     4 O4   O5   O6   O9
CONECT      C3     3 F1   C2   C4
CONECT      N3     2 C5   C8
CONECT      O3     2 P1   HO3
CONECT      P3     4 O6   O7   O10  O11
CONECT      C4     4 N1   O1   C3   H4
CONECT      N4     2 C8   C9
CONECT      O4     2 P1   P2
CONECT      C5     3 N1   N3   C6
CONECT      N5     3 C9   HN5 HN5A
CONECT      O5     1 P2
CONECT      C6     3 N2   C5   C9
CONECT      O6     2 P2   P3
CONECT      C7     3 N1   N2   H7
CONECT      O7     1 P3
CONECT      C8     3 N3   N4   H8
CONECT      O8     1 P1
CONECT      C9     3 N4   N5   C6
CONECT      O9     2 P2   HO9
CONECT      C10    4 P1   O2   H10 H10A
CONECT      O10    2 P3  HO10
CONECT      O11    2 P3  HO11
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
xxCONECT     HO10    1 O10
xxCONECT     HO11    1 O11
END   
HET    914             43
HETSYN     914 [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-y
HETSYN   2 914 loxymethyl)phosphonate-diphosphate]
HETNAM     914 [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofura
HETNAM   2 914 n-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-p
HETNAM   3 914 hosphinic  acid
FORMUL      914    C10 H13 F1 N5 O11 P3

RESIDUE   915     42
CONECT      C1     3 C2   C6   S15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   F10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      F10    1 C4
CONECT      C11    4 C3  H111 H112 H113
CONECT      S15    4 C1   N16  O22  O23
CONECT      N16    3 S15  C17  H16
CONECT      C17    4 N16  C18  C27  H17
CONECT      C18    3 C17  N19  O21
CONECT      N19    3 C18  O20  H19
CONECT      O20    2 N19  H20
CONECT      O21    1 C18
CONECT      O22    1 S15
CONECT      O23    1 S15
CONECT      C27    4 C17  C29  C33  H27
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C27  C32 H331 H332
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT      H19    1 N19
CONECT      H20    1 O20
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    915             42
HETNAM     915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYD
HETNAM   2 915 ROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
FORMUL      915    C14 H19 F1 N2 O5 S1

RESIDUE   916     70
CONECT      O21    1 C6
CONECT      C6     3 O21  C5   N7
CONECT      C5     4 C6   H1   H2   H3
CONECT      N7     3 C6   C8   H4
CONECT      C8     4 N7   C13  C9   H5
CONECT      C13    4 C8   C22  H6   H7
CONECT      C22    3 C13  C27  C23
CONECT      C27    3 C22  C26  H8
CONECT      C26    3 C27  C25  H9
CONECT      C25    3 C26  C24  H10
CONECT      C24    3 C25  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C9     4 C8   O1   C10  H13
CONECT      O1     2 C9   H14
CONECT      C10    4 C9   N11  H15  H16
CONECT      N11    3 C10  C12  H17
CONECT      C12    4 N11  C15  C17  H19
CONECT      C15    4 C12  C2   H20  H21
CONECT      C2     4 C15  C4   C3   O14
CONECT      C4     4 C2   H22  H23  H24
CONECT      C3     4 C2   H25  H26  H27
CONECT      C17    3 C12  C18  C16
CONECT      C18    3 C17  C19  H28
CONECT      C19    3 C18  S20  C28
CONECT      S20    2 C19  C16
CONECT      C16    3 C17  S20  O14
CONECT      O14    2 C2   C16
CONECT      C28    4 C19  C29  H29  H30
CONECT      C29    4 C28  C32  C31  C30
CONECT      C32    4 C29  H31  H32  H33
CONECT      C31    4 C29  H34  H35  H36
CONECT      C30    4 C29  H37  H38  H39
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C27
CONECT      H9     1 C26
CONECT      H10    1 C25
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C9
CONECT      H14    1 O1
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N11
CONECT      H19    1 C12
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C18
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C30
END   
HET    916             70
HETNAM     916 N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl
HETNAM   2 916 -3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydrox
HETNAM   3 916 y-1-phenylbutan-2-yl]acetamide
FORMUL      916    C26 H38 N2 O3 S1

RESIDUE   917     37
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  C18
CONECT      C17    3 C12  C16  H2
CONECT      C21    3 N20  S22  H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    3 C01  N04  O03
CONECT      C05    4 C06  N04  H7   H8
CONECT      C06    4 C05  C07  O11  H9
CONECT      C07    4 C06  N08  H10  H11
CONECT      C09    3 N08  O10  O11
CONECT      C12    3 C13  C17  N08
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 C15  C19  S22
CONECT      C19    3 C18  N20  H14
CONECT      N04    3 C02  C05  H15
CONECT      N08    3 C07  C09  C12
CONECT      N20    2 C21  C19
CONECT      O03    1 C02
CONECT      O10    1 C09
CONECT      O11    2 C06  C09
CONECT      S22    2 C21  C18
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 N04
END   
HET    917             37
HETSYN     917 Llinezolid-114
HETNAM     917 N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazo
HETNAM   2 917 lidin-5-yl}methyl)acetamide
FORMUL      917    C15 H15 N3 O3 S1

RESIDUE   918     49
CONECT      C4     3 C5   N3   CAH
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   NAI
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAZ    1 CAO
CONECT      CAO    4 FAZ  FBA  FBB  CAN
CONECT      FBA    1 CAO
CONECT      FBB    1 CAO
CONECT      CAN    3 CAO  CAM  CAH
CONECT      CAM    3 CAN  CAL  H2
CONECT      CAL    3 CAM  NAP  NAK
CONECT      NAP    3 CAL  H3   H4
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 NAK  CAH  H5
CONECT      CAH    3 C4   CAN  CAJ
CONECT      NAI    3 C6   CAV  CAY
CONECT      CAV    4 NAI  CAW  H6   H7
CONECT      CAW    4 CAV  CAX  H8   H9
CONECT      CAX    4 CAW  CAY  H10  H11
CONECT      CAY    4 NAI  CAX  H12  H13
CONECT      C2     3 N1   N3   NAG
CONECT      NAG    3 C2   CAQ  CAU
CONECT      CAQ    4 NAG  CAR  H14  H15
CONECT      CAR    4 CAQ  OAS  H16  H17
CONECT      OAS    2 CAR  CAT
CONECT      CAT    4 OAS  CAU  H18  H19
CONECT      CAU    4 NAG  CAT  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 CAM
CONECT      H3     1 NAP
CONECT      H4     1 NAP
CONECT      H5     1 CAJ
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CAY
CONECT      H13    1 CAY
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAU
END   
HET    918             49
HETNAM     918 5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4
HETNAM   2 918 -(trifluoromethyl)pyridin-2-amine
FORMUL      918    C18 H21 F3 N6 O1

RESIDUE   919     69
CONECT      C1     3 C2   C6   N49
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 N10  C14  H9
CONECT      N10    2 C4   C9
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C22    3 N23  C27  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C70
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O65
CONECT      C27    3 C22  C26  H27
CONECT      C34    3 C35  C39  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O65
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  F68
CONECT      C39    3 C34  C38  N60
CONECT      C46    3 C47  N50  C79
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  N49  N56
CONECT      N49    3 C1   C48  N50
CONECT      N50    2 C46  N49
CONECT      N56    3 C48  C58 HN56
CONECT      C58    3 N56  N60  O63
CONECT      N60    3 C39  C58 HN60
CONECT      O63    1 C58
CONECT      O65    2 C26  C36
CONECT      F68    1 C38
CONECT      C70    3 C24  O72  N74
CONECT      O72    1 C70
CONECT      N74    3 C70  C76 HN74
CONECT      C76    4 N74  H76 H76A H76B
CONECT      C79    4 C46  C81  C83  C85
CONECT      C81    4 C79  H81 H81A H81B
CONECT      C83    4 C79  H83 H83A H83B
CONECT      C85    4 C79  H85 H85A H85B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H47    1 C47
CONECT     HN56    1 N56
CONECT     HN60    1 N60
CONECT     HN74    1 N74
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT     H76B    1 C76
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
CONECT      H83    1 C83
CONECT     H83A    1 C83
CONECT     H83B    1 C83
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
END   
HET    919             69
HETSYN     919 DCC-2036
HETNAM     919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]
HETNAM   2 919 carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-ca
HETNAM   3 919 rboxamide
FORMUL      919    C30 H28 F1 N7 O3

RESIDUE   91A     46
CONECT      C4     4 C5   C2   H1   H2
CONECT      C5     4 C4   C7   N9   H3
CONECT      C7     4 C5   N8   H4   H5
CONECT      C10    4 N9   C11  H6   H7
CONECT      C13    3 C12  C14  C19
CONECT      C17    3 N9   C16  O18
CONECT      C20    3 C21  C19  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  N23  H10
CONECT      C24    3 C19  N23  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     4 C4   C1   C3   H15
CONECT      C3     4 C2   H16  H17  H18
CONECT      N8     3 C7   H19  H20
CONECT      N9     3 C5   C10  C17
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    3 C13  C11  C16
CONECT      C14    3 C13  S15  H24
CONECT      S15    2 C14  C16
CONECT      C16    3 C17  C12  S15
CONECT      O18    1 C17
CONECT      C19    3 C13  C20  C24
CONECT      N23    2 C22  C24
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 N8
CONECT      H20    1 N8
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C14
END   
HET    91A             46
HETNAM     91A 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5
HETNAM   2 91A ,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
FORMUL      91A    C18 H23 N3 O1 S1

RESIDUE   91B     34
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C7   H12
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C10  C8   C13
CONECT      C7     3 C12  C8   N4
CONECT      C3     4 C2   N4  H31C H32C
CONECT      C5     4 C6   N4  H51C H52C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      C6     4 C5   N1  H61C H62C
CONECT      C15    4 N1  H151 H152 H153
CONECT      C13    4 C9   N14 H131 H132
CONECT      N4     3 C7   C3   C5
CONECT      N1     3 C2   C6   C15
CONECT      N14    3 C13 H141 H142
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    91B             34
HETSYN     91B FRAGMENT CC35913
HETNAM     91B 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE
FORMUL      91B    C12 H19 N3

RESIDUE   91C     32
CONECT      CAA    3 CAB  CAC  H1
CONECT      CAB    3 CAA  CAG  OAU
CONECT      CAC    3 CAA  CAD  OAT
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAG  OAF
CONECT      CAG    3 CAB  CAE  CAH
CONECT      CAH    3 CAG  CAI  OAK
CONECT      CAI    4 CAH  CAJ  H3   H4
CONECT      CAJ    4 CAI  CAL  OAF  H5
CONECT      CAL    3 CAJ  CAM  CAN
CONECT      CAM    3 CAL  CAQ  H6
CONECT      CAN    3 CAL  CAO  H7
CONECT      CAO    3 CAN  CAP  CLS
CONECT      CAP    3 CAO  CAQ  OAR
CONECT      CAQ    3 CAM  CAP  CLV
CONECT      OAF    2 CAE  CAJ
CONECT      OAK    1 CAH
CONECT      OAR    2 CAP  H8
CONECT      OAT    2 CAC  H9
CONECT      OAU    2 CAB  H10
CONECT      CLS    1 CAO
CONECT      CLV    1 CAQ
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 OAR
CONECT      H9     1 OAT
CONECT      H10    1 OAU
END   
HET    91C             32
HETNAM     91C (2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bi
HETNAM   2 91C s(oxidanyl)-2,3-dihydrochromen-4-one
FORMUL      91C    C15 H10 Cl2 O5

RESIDUE   91D     66
CONECT      C10    3 C09  C11  H1
CONECT      C15    4 C14  N16  H2   H3
CONECT      C17    3 N16  C18  O20
CONECT      C21    4 C22  N16  H4   H5
CONECT      C22    4 C21  N13  H6   H7
CONECT      C24    3 N23  N25  N33
CONECT      C26    4 N25  C27  H8   H9
CONECT      C28    3 C27  N29  O32
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C07
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  H13
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  C35
CONECT      C09    3 C10  C08 CL36
CONECT      C11    3 C10  C12  C34
CONECT      C12    3 C11  N13  N23
CONECT      N13    3 C22  C12  C14
CONECT      C14    4 C15  N13  H14  H15
CONECT      N16    3 C15  C17  C21
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  H18  H19  H20
CONECT      O20    1 C17
CONECT      N23    2 C24  C12
CONECT      N25    3 C24  C26  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      N29    3 C28  C30  C31
CONECT      C30    4 N29  H24  H25  H26
CONECT      C31    4 N29  H27  H28  H29
CONECT      O32    1 C28
CONECT      N33    2 C24  C34
CONECT      C34    3 C11  N33  C35
CONECT      C35    3 C08  C34  H30
CONECT     CL36    1 C09
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N25
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C35
END   
HET    91D             66
HETNAM     91D N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperaz
HETNAM   2 91D in-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
FORMUL      91D    C26 H30 Cl1 F1 N6 O2

RESIDUE   91E     58
CONECT      CBC    4 CBB  H1   H2   H3
CONECT      CBB    3 CBC  CBD  CAC
CONECT      CBD    3 CBB  CBE  H4
CONECT      CBE    3 CBD  CBF  H5
CONECT      CBF    3 CBE  CAB  H6
CONECT      CAB    3 CBF  CL1  CAC
CONECT      CL1    1 CAB
CONECT      CAC    3 CBB  CAB  NAD
CONECT      NAD    3 CAC  CAE  H7
CONECT      CAE    3 NAD  OBA  CAF
CONECT      OBA    1 CAE
CONECT      CAF    3 CAE  SAZ  CAG
CONECT      SAZ    2 CAF  CAI
CONECT      CAG    3 CAF  NAH  H8
CONECT      NAH    2 CAG  CAI
CONECT      CAI    3 SAZ  NAH  NAJ
CONECT      NAJ    3 CAI  CAK  H9
CONECT      CAK    3 NAJ  CAY  CAL
CONECT      CAY    3 CAK  CAO  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAY  CAN  CAP
CONECT      CAP    3 CAO  OAX  NAQ
CONECT      OAX    1 CAP
CONECT      NAQ    3 CAP  CAR  H14
CONECT      CAR    4 NAQ  CAS  H15  H16
CONECT      CAS    4 CAR  CAV  CAW  CAT
CONECT      CAV    4 CAS  H17  H18  H19
CONECT      CAW    4 CAS  H20  H21  H22
CONECT      CAT    4 CAS  NAU  H23  H24
CONECT      NAU    3 CAT  H25  H26
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 CBD
CONECT      H5     1 CBE
CONECT      H6     1 CBF
CONECT      H7     1 NAD
CONECT      H8     1 CAG
CONECT      H9     1 NAJ
CONECT      H10    1 CAY
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAW
CONECT      H21    1 CAW
CONECT      H22    1 CAW
CONECT      H23    1 CAT
CONECT      H24    1 CAT
CONECT      H25    1 NAU
CONECT      H26    1 NAU
END   
HET    91E             58
HETNAM     91E 2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]a
HETNAM   2 91E mino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5
HETNAM   3 91E -carboxamide
FORMUL      91E    C23 H26 Cl1 N5 O2 S1

RESIDUE   91F     31
CONECT      O      1 C14
CONECT      C14    3 O    N1   C13
CONECT      N1     3 C14  C7   H1
CONECT      C7     3 N1   C4   N
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   S    C2
CONECT      S      2 C1   C
CONECT      C      4 S    HC1  HC2  HC3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N      2 C7   C8
CONECT      C8     3 N    C13  C9
CONECT      C13    3 C14  C8   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    91F             31
HETNAM     91F 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
FORMUL      91F    C15 H12 N2 O1 S1

RESIDUE   91G     73
CONECT      N12    3 C13  C17  C11
CONECT      C13    4 N12  C14  H1   H2
CONECT      C17    4 N12  C16  H3   H4
CONECT      C20    4 C19  H5   H6   H7
CONECT      C24    4 C23  C25  H8   H9
CONECT      C28    4 N26  H10  H11  H12
CONECT     CL01    1 C02
CONECT      C02    3CL01  C03  C07
CONECT      C03    3 C02  C04  C30
CONECT      C04    3 C03  C05  H13
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C02  C06  H14
CONECT      N08    2 C05  C09
CONECT      C09    3 N08  N10  N22
CONECT      N10    2 C09  C11
CONECT      C11    3 N12  C06  N10
CONECT      C14    4 C13  N15  H15  H16
CONECT      N15    3 C14  C16  C18
CONECT      C16    4 C17  N15  H17  H18
CONECT      C18    3 N15  C19  O21
CONECT      C19    4 C20  C18  H19  H20
CONECT      O21    1 C18
CONECT      N22    3 C09  C23  H21
CONECT      C23    4 C24  N22  H22  H23
CONECT      C25    3 C24  N26  O29
CONECT      N26    3 C28  C25  C27
CONECT      C27    4 N26  H24  H25  H26
CONECT      O29    1 C25
CONECT      C30    3 C03  C31  C36
CONECT      C31    3 C30  C32  H27
CONECT      C32    3 C31  O33  C34
CONECT      O33    2 C32  H28
CONECT      C34    3 C32  C35  H29
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C30  C35  C37
CONECT      C37    3 C36  C38  H30
CONECT      C38    3 C37  C39  H31
CONECT      C39    3 C38  C40  H32
CONECT      C40    3 C35  C39  H33
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C04
CONECT      H14    1 C07
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C31
CONECT      H28    1 O33
CONECT      H29    1 C34
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C39
CONECT      H33    1 C40
END   
HET    91G             73
HETNAM     91G N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propan
HETNAM   2 91G oylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-al
HETNAM   3 91G aninamide
FORMUL      91G    C30 H33 Cl1 N6 O3

RESIDUE   91H     60
CONECT      CAS    4 CAT  CAR  H1   H2
CONECT      CAT    4 CAS  CAU  H3   H4
CONECT      CAU    4 CAT  CAV  CAY  H5
CONECT      CAV    3 CAU  OAX  OAW
CONECT      OAX    2 CAV  H6
CONECT      OAW    1 CAV
CONECT      CAY    4 CAU  CAZ  H7   H8
CONECT      CAZ    4 CAY  CAR  H9   H10
CONECT      CAR    4 CAS  CAZ  NAQ  H11
CONECT      NAQ    3 CAR  CAP  H12
CONECT      CAP    3 NAQ  OBA  CAO
CONECT      OBA    1 CAP
CONECT      CAO    3 CAP  CBB  CAN
CONECT      CBB    3 CAO  CAK  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAM    3 CAN  CAL  H15
CONECT      CAL    3 CAM  CAK  H16
CONECT      CAK    3 CBB  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H17
CONECT      CAI    3 NAJ  SBC  NAH
CONECT      SBC    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H18
CONECT      CAF    3 SBC  CAG  CAE
CONECT      CAE    3 CAF  OBD  NAD
CONECT      OBD    1 CAE
CONECT      NAD    3 CAE  CAC  H19
CONECT      CAC    3 NAD  CAB  CBE
CONECT      CAB    3 CAC  CLA  CBI
CONECT      CLA    1 CAB
CONECT      CBI    3 CAB  CBH  H20
CONECT      CBH    3 CBI  CBG  H21
CONECT      CBG    3 CBH  CBE  H22
CONECT      CBE    3 CAC  CBG  CBF
CONECT      CBF    4 CBE  H23  H24  H25
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 OAX
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H11    1 CAR
CONECT      H12    1 NAQ
CONECT      H13    1 CBB
CONECT      H14    1 CAN
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 NAJ
CONECT      H18    1 CAG
CONECT      H19    1 NAD
CONECT      H20    1 CBI
CONECT      H21    1 CBH
CONECT      H22    1 CBG
CONECT      H23    1 CBF
CONECT      H24    1 CBF
CONECT      H25    1 CBF
END   
HET    91H             60
HETNAM     91H 4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-
HETNAM   2 91H thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-c
HETNAM   3 91H arboxylic acid
FORMUL      91H    C25 H25 Cl1 N4 O4 S1

RESIDUE   91I     68
CONECT      N1     3 C8   C2   C9
CONECT      N3     3 C20  H1   H2
CONECT      C4     4 C5   C8   C3   H3
CONECT      C5     4 C4   C6   C7   C3
CONECT      C6     4 C5   H4   H5   H6
CONECT      C7     4 C5   H7   H8   H9
CONECT      C8     4 N1   C4   H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C13    3 C12  C14  H14
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  H16
CONECT      C20    3 N3   C19  O4
CONECT      C21    4 C22  C18  H17  H18
CONECT      C22    4 C21  C23  C25  H19
CONECT      C24    4 C23  N4   H20  H21
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 N1   C1   C3   H22
CONECT      C3     4 C4   C5   C2   H23
CONECT      C9     3 N1   C10  O2
CONECT      C11    4 C10  C12  H24  H25
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H26
CONECT      C16    3 C15  C17  H27
CONECT      O2     1 C9
CONECT      N2     3 C1   C18  H28
CONECT      C18    4 C21  N2   C19  H29
CONECT      C19    4 C20  C18  O3   H30
CONECT      O3     2 C19  H31
CONECT      O4     1 C20
CONECT      C23    4 C22  C24  H32  H33
CONECT      N4     3 C24  C25  H34
CONECT      C25    3 C22  N4   O5
CONECT      O5     1 C25
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H28    1 N2
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 O3
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 N4
END   
HET    91I             68
HETNAM     91I (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2
HETNAM   2 91I -oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-pheny
HETNAM   3 91I lpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
FORMUL      91I    C25 H34 N4 O5

RESIDUE   91J     47
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C23  H3
CONECT      C6     4 C5   N7   H4   H5
CONECT      C8     3 N7   N9   N21
CONECT      C10    3 N9   S11  C18
CONECT      C13    4 C12  C14  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C17    3 C12  C16  C18
CONECT      C24    4 N2   C23  H10  H11
CONECT      C1     4 N2   H12  H13  H14
CONECT      N2     3 C24  C1   C3
CONECT      C3     4 C4   N2   H16  H17
CONECT      N7     3 C6   C8   H18
CONECT      N9     2 C8   C10
CONECT      S11    2 C10  C12
CONECT      C12    3 C13  C17  S11
CONECT      C14    4 C13  C15  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C18    3 C10  C17  C19
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C8   C19  H23
CONECT      C23    4 C5   C24  H24  H25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 N7
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 N21
CONECT      H24    1 C23
CONECT      H25    1 C23
END   
HET    91J             47
HETNAM     91J 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetra
HETNAM   2 91J hydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      91J    C17 H24 N4 O1 S1

RESIDUE   91K     57
CONECT      OAW    1 CAV
CONECT      CAV    3 OAW  OAX  CAU
CONECT      OAX    2 CAV  H1
CONECT      CAU    4 CAV  CAT  H2   H3
CONECT      CAT    4 CAU  CAY  CAS  H4
CONECT      CAY    4 CAT  NAQ  H5   H6
CONECT      CAS    4 CAT  CAR  H7   H8
CONECT      CAR    4 CAS  NAQ  H9   H10
CONECT      NAQ    3 CAY  CAR  CAP
CONECT      CAP    3 NAQ  OAZ  CAO
CONECT      OAZ    1 CAP
CONECT      CAO    3 CAP  CBA  CAN
CONECT      CBA    3 CAO  CAK  H11
CONECT      CAN    3 CAO  CAM  H12
CONECT      CAM    3 CAN  CAL  H13
CONECT      CAL    3 CAM  CAK  H14
CONECT      CAK    3 CBA  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H15
CONECT      CAI    3 NAJ  SBB  NAH
CONECT      SBB    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H16
CONECT      CAF    3 SBB  CAG  CAE
CONECT      CAE    3 CAF  OBC  NAD
CONECT      OBC    1 CAE
CONECT      NAD    3 CAE  CAC  H17
CONECT      CAC    3 NAD  CAB  CBD
CONECT      CAB    3 CAC  CL1  CBH
CONECT      CL1    1 CAB
CONECT      CBH    3 CAB  CBG  H18
CONECT      CBG    3 CBH  CBF  H19
CONECT      CBF    3 CBG  CBD  H20
CONECT      CBD    3 CAC  CBF  CBE
CONECT      CBE    4 CBD  H21  H22  H23
CONECT      H1     1 OAX
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAY
CONECT      H6     1 CAY
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CBA
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 NAJ
CONECT      H16    1 CAG
CONECT      H17    1 NAD
CONECT      H18    1 CBH
CONECT      H19    1 CBG
CONECT      H20    1 CBF
CONECT      H21    1 CBE
CONECT      H22    1 CBE
CONECT      H23    1 CBE
END   
HET    91K             57
HETNAM     91K 2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carba
HETNAM   2 91K moyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-
HETNAM   3 91K 3-yl]ethanoic acid
FORMUL      91K    C24 H23 Cl1 N4 O4 S1

RESIDUE   91L     30
CONECT      C01    3 C02  C05  C21
CONECT      C02    3 C01  O03  O04
CONECT      C05    3 C01  C07  N06
CONECT      C07    3 C05  C08  C18
CONECT      C08    3 C07  C10  O09
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C07  C16  C19
CONECT      C19    3 C18  C21  O20
CONECT      C21    3 C01  C19  H5
CONECT      N06    3 C05  H6   H7
CONECT      O03    2 C02  H8
CONECT      O04    1 C02
CONECT      O09    1 C08
CONECT      O17    1 C16
CONECT      O20    2 C19  H9
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C21
CONECT      H6     1 N06
CONECT      H7     1 N06
CONECT      H8     1 O03
CONECT      H9     1 O20
END   
HET    91L             30
HETNAM     91L 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-c
HETNAM   2 91L arboxylic acid
FORMUL      91L    C15 H9 N1 O5

RESIDUE   91M     75
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   H4   H5   H6
CONECT      O5     1 C4
CONECT      C8     4 C6   S9   H7   H8
CONECT      C10    4 C11  S9   H9   H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  C17
CONECT      C19    3 C20  C18  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  N22  C25
CONECT      O28    2 C26  C29
CONECT      C30    4 C29  N32  C44  H16
CONECT      C33    3 C35  N32  O34
CONECT      C35    4 C33  C37  N40  H17
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 O5   N2   C6
CONECT      C6     4 C8   C4   N46  H18
CONECT      S9     2 C8   C10
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C19  C17  H19
CONECT      N22    2 C21  O23
CONECT      O23    2 N22  N24
CONECT      N24    2 O23  C25
CONECT      C25    3 C21  C17  N24
CONECT      C26    3 C12  O28  O27
CONECT      O27    1 C26
CONECT      C29    4 O28  C30  H20  H21
CONECT      N32    3 C30  C33  H22
CONECT      O34    1 C33
CONECT      C37    4 C35  C38  H23  H24
CONECT      C38    4 C37  C39  H25  H26
CONECT      C39    4 C38  N40  H27  H28
CONECT      N40    3 C35  C39  C41
CONECT      C41    3 N40  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 C41  H29  H30  H31
CONECT      C44    3 C30  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C6   C44  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C30
CONECT      H17    1 C35
CONECT      H18    1 C6
CONECT      H19    1 C18
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 N32
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C43
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 N46
END   
HET    91M             75
HETNAM     91M (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethano
HETNAM   2 91M ylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(
HETNAM   3 91M oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexade
HETNAM   4 91M ca-1(16),12,14-triene-5-carboxamide
FORMUL      91M    C29 H32 N6 O7 S

RESIDUE   91N     42
CONECT      C1'    4 C2'  N3   O4' H091
CONECT      C10    3 C11  C9  H161
CONECT      C11    3 C10  C12 H171
CONECT      C12    3 C11  S8  H181
CONECT      C2     3 N1   N3  H111
CONECT      C2'    4 C1'  C3' H241 H242
CONECT      C3'    4 C2'  C4'  O3' H251
CONECT      C3A    3 C7A  N3   N4
CONECT      C4'    4 C3'  C5'  O4' H071
CONECT      C5     3 C6   N4  H211
CONECT      C5'    4 C4'  O5' H061 H062
CONECT      C6     3 C5   C7  H201
CONECT      C7     3 C6   C7A  C9
CONECT      C7A    3 C3A  C7   N1
CONECT      C9     3 C10  C7   S8
CONECT      N1     2 C2   C7A
CONECT      N3     3 C1'  C2   C3A
CONECT      N4     2 C3A  C5
CONECT      O3'    2 C3'  H1
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP2    2 P    H2
CONECT      OP1    1 P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      S8     2 C12  C9
CONECT     H091    1 C1'
CONECT     H161    1 C10
CONECT     H171    1 C11
CONECT     H181    1 C12
CONECT     H111    1 C2
CONECT     H241    1 C2'
CONECT     H242    1 C2'
CONECT     H251    1 C3'
CONECT     H071    1 C4'
CONECT     H211    1 C5
CONECT     H061    1 C5'
CONECT     H062    1 C5'
CONECT     H201    1 C6
CONECT      H1     1 O3'
xxCONECT      H2     1 OP2
CONECT      OP3    2 P    H5
xxCONECT      H5     1 OP3
END   
HET    91N             42
HETNAM     91N [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimida
HETNAM   2 91N zo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen pho
HETNAM   3 91N sphate
FORMUL      91N    C15 H16 N3 O6 P1 S1

RESIDUE   91O     41
CONECT      C23    3 C22  C01  O24
CONECT      C22    3 C23  C08  H1
CONECT      C21    3 C20  C14  H2
CONECT      C20    3 C21  C17  H3
CONECT      C19    4 O18  H4   H5   H6
CONECT      C10    3 C11  N09  H7
CONECT      C12    3 C11  C14  O13
CONECT      C11    3 C10  C12  H8
CONECT      C14    3 C21  C12  C15
CONECT      C25    4 O24  H10  H11  H12
CONECT      C15    3 C14  C16  H13
CONECT      C01    3 C23  C02  C05
CONECT      C02    3 C01  O03  O04
CONECT      C05    3 C01  C06  H14
CONECT      C06    3 C05  C08  CL7
CONECT      C08    3 C22  C06  N09
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C20  C16  O18
CONECT      N09    3 C10  C08  H9
CONECT      O03    2 C02  H16
CONECT      O04    1 C02
CONECT      O13    1 C12
CONECT      O18    2 C19  C17
CONECT      O24    2 C23  C25
CONECT      CL7    1 C06
CONECT      H1     1 C22
CONECT      H2     1 C21
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C15
CONECT      H14    1 C05
CONECT      H15    1 C16
CONECT      H16    1 O03
CONECT      H9     1 N09
END   
HET    91O             41
HETNAM     91O 5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop
HETNAM   2 91O -1-en-1-yl]aminobenzoic acid
FORMUL      91O    C18 H16 Cl1 N1 O5

RESIDUE   91P     79
CONECT      C22    4 C23  O21 H221 H222
CONECT      C26    4 C28  C25  O27 H261
CONECT      C28    4 C26  C23  O29 H281
CONECT      C01    4 N02 H011 H013 H012
CONECT      C03    3 N02  N04 H031
CONECT      C05    4 C40  N04  O06 H051
CONECT      C07    4 C08  C38  O06 H071
CONECT      C08    4 C07  O09 H082 H081
CONECT      C23    4 C22  C28  O24 H231
CONECT      C25    4 C26  N30  O24 H251
CONECT      C31    3 C32  N30 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  N34  N37
CONECT      C35    3 N30  N34  O36
CONECT      C38    4 C07  C40  O39 H381
CONECT      C40    4 C05  C38  O41 H401
CONECT      C42    3 C43  N04  N48
CONECT      C43    3 C42  C44  N02
CONECT      C44    3 C43  N46  O45
CONECT      C47    3 N46  N48  N49
CONECT      N02    3 C01  C03  C43
CONECT      N04    3 C03  C05  C42
CONECT      N30    3 C25  C31  C35
CONECT      N34    2 C33  C35
CONECT      N37    3 C33 H371 H372
CONECT      N46    3 C44  C47 H461
CONECT      N48    2 C42  C47
CONECT      N49    3 C47 H491 H492
CONECT      O06    2 C05  C07
CONECT      O09    2 C08  P10
CONECT      O11    2 P10  H1
CONECT      O12    1 P10
CONECT      O13    2 P10  P14
CONECT      O15    2 P14  H2
CONECT      O16    1 P14
CONECT      O17    2 P14  P18
CONECT      O19    2 P18  H3
CONECT      O20    1 P18
CONECT      O21    2 C22  P18
CONECT      O24    2 C23  C25
CONECT      O27    2 C26 H271
CONECT      O29    2 C28 H291
CONECT      O36    1 C35
CONECT      O39    2 C38 H391
CONECT      O41    2 C40 H411
CONECT      O45    1 C44
CONECT      P10    4 O09  O11  O12  O13
CONECT      P14    4 O13  O15  O16  O17
CONECT      P18    4 O17  O19  O20  O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H381    1 C38
CONECT     H401    1 C40
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H461    1 N46
CONECT     H491    1 N49
CONECT     H492    1 N49
xxCONECT      H1     1 O11
xxCONECT      H2     1 O15
xxCONECT      H3     1 O19
CONECT     H271    1 O27
CONECT     H291    1 O29
CONECT     H391    1 O39
CONECT     H411    1 O41
END   
HET    91P             79
HETSYN     91P dinucleotide triphosphate cap analog m7GpppC
HETNAM     91P [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxid
HETNAM   2 91P anylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxol
HETNAM   3 91P an-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{
HETNAM   4 91P R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3
HETNAM   5 91P ,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl
HETNAM   6 91P ] hydrogen phosphate
FORMUL      91P    C20 H30 N8 O18 P3 1+

RESIDUE   91Q     31
CONECT      N1     3 C1   C2   C3
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N2   H4
CONECT      C7     3 C8   N2   C12
CONECT      C8     3 C5   C7   C9
CONECT      C10    3 C9   C11  H5
CONECT      C1     4 N1   H6   H7   H8
CONECT      C2     4 N1   H9   H10  H11
CONECT      C3     4 N1   C4   H12  H13
CONECT      N2     3 C6   C7   H14
CONECT      C9     3 C8   C10  O1
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C7   C11  H16
CONECT      O1     2 C9   H17
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 O1
END   
HET    91Q             31
HETNAM     91Q 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol
FORMUL      91Q    C12 H16 N2 O1

RESIDUE   91R     56
CONECT      N      3 C    O    O1
CONECT      C      3 N    C1   N1
CONECT      O      1 N
CONECT      C1     3 C    C2   H4
CONECT      C10    4 C11  C9   H12  H13
CONECT      C11    4 C10  C12  O4   H2
CONECT      C12    4 C11  C13  O15  H3
CONECT      C13    4 C12  O5   H15  H16
CONECT      C2     3 C1   C3   C8
CONECT      C3     2 C2   C4
CONECT      C4     2 C3   C5
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   O2   H
CONECT      C7     4 C6   O3   H8   H9
CONECT      C8     3 C2   N1   H11
CONECT      C9     4 C10  N1   O15  H1
CONECT      N1     3 C    C8   C9
CONECT      O1     1 N
CONECT      O10    2 P1   H24
CONECT      O11    2 P1   P2
CONECT      O12    1 P2
CONECT      O13    2 P2   H19
CONECT      O14    2 P2   H20
CONECT      O15    2 C12  C9
CONECT      O2     2 C6   H7
CONECT      O3     2 C7   H10
CONECT      O4     2 C11  H14
CONECT      O5     2 C13  P
CONECT      O6     1 P
CONECT      O7     2 P    H17
CONECT      O8     2 P    P1
CONECT      O9     1 P1
CONECT      P      4 O5   O6   O7   O8
CONECT      P1     4 O10  O11  O8   O9
CONECT      P2     4 O11  O12  O13  O14
CONECT      H4     1 C1
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H      1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H11    1 C8
CONECT      H1     1 C9
xxCONECT      H24    1 O10
xxCONECT      H19    1 O13
xxCONECT      H20    1 O14
CONECT      H7     1 O2
CONECT      H10    1 O3
CONECT      H14    1 O4
xxCONECT      H17    1 O7
END   
HET    91R             56
HETNAM     91R [[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pe
HETNAM   2 91R nt-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]
HETNAM   3 91R methoxy-oxidanyl-phosphoryl] phosphono hydrogen phospha
HETNAM   4 91R te
FORMUL      91R    C14 H21 N2 O16 P3

RESIDUE   91S     49
CONECT      O1     1 C18
CONECT      C18    3 O1   C19  N3
CONECT      C19    4 C18  C20  H1   H2
CONECT      C20    4 C19  H3   H4   H5
CONECT      N3     3 C18  C15  C16
CONECT      C15    4 N3   C14  H6   H7
CONECT      C14    4 C15  N2   H8   H9
CONECT      C16    4 N3   C17  H10  H11
CONECT      C17    4 C16  N2   H12  H13
CONECT      N2     3 C14  C17  C10
CONECT      C10    3 N2   N    C9
CONECT      N      2 C10  C11
CONECT      C11    3 N    N1   H14
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   C9   C13
CONECT      C9     3 C10  C12  C8
CONECT      C8     3 C9   C7   H15
CONECT      C7     3 C8   CL   C6
CONECT      CL     1 C7
CONECT      C13    3 C12  F1   C6
CONECT      F1     1 C13
CONECT      C6     3 C7   C13  C5
CONECT      C5     3 C6   C    C4
CONECT      C      3 C5   O    C1
CONECT      O      2 C    H16
CONECT      C4     3 C5   F    C3
CONECT      F      1 C4
CONECT      C3     3 C4   C2   H17
CONECT      C2     3 C3   C1   H18
CONECT      C1     3 C    C2   H19
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C11
CONECT      H15    1 C8
CONECT      H16    1 O
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C1
END   
HET    91S             49
HETNAM     91S  (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxypheny
HETNAM   2 91S l)quinazolin-4-yl] piperazin-1-yl}propan-1-one
FORMUL      91S    C21 H19 Cl1 F2 N4 O2

RESIDUE   91T     56
CONECT      N      3 C    O    O1
CONECT      C      3 N    C1   N1
CONECT      O      1 N
CONECT      C1     3 C    C2   H4
CONECT      C10    4 C11  C9   H13  H12
CONECT      C11    4 C10  C12  O4   H2
CONECT      C12    4 C11  C13  O15  H3
CONECT      C13    4 C12  O5   H15  H16
CONECT      C2     3 C1   C3   C8
CONECT      C3     2 C2   C4
CONECT      C4     2 C3   C5
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   O2   H
CONECT      C7     4 C6   O3   H8   H9
CONECT      C8     3 C2   N1   H11
CONECT      C9     4 C10  N1   O15  H1
CONECT      N1     3 C    C8   C9
CONECT      O1     1 N
CONECT      O10    2 P1   H24
CONECT      O11    2 P1   P2
CONECT      O12    2 P2   H21
CONECT      O13    1 P2
CONECT      O14    2 P2   H20
CONECT      O15    2 C12  C9
CONECT      O2     2 C6   H7
CONECT      O3     2 C7   H10
CONECT      O4     2 C11  H14
CONECT      O5     2 C13  P
CONECT      O6     2 P    H22
CONECT      O7     1 P
CONECT      O8     2 P    P1
CONECT      O9     1 P1
CONECT      P      4 O5   O6   O7   O8
CONECT      P1     4 O10  O11  O8   O9
CONECT      P2     4 O11  O12  O13  O14
CONECT      H4     1 C1
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H      1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H11    1 C8
CONECT      H1     1 C9
xxCONECT      H21    1 O12
CONECT      H7     1 O2
CONECT      H10    1 O3
CONECT      H14    1 O4
xxCONECT      H22    1 O6
xxCONECT      H20    1 O14
xxCONECT      H24    1 O10
END   
HET    91T             56
HETNAM     91T [[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pe
HETNAM   2 91T nt-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]
HETNAM   3 91T methoxy-oxidanyl-phosphoryl] phosphono hydrogen phospha
HETNAM   4 91T te
FORMUL      91T    C14 H21 N2 O16 P3

RESIDUE   91U     62
CONECT      C47    3 O48  C49  N
CONECT      O48    1 C47
CONECT      C49    4 C47  H49 H49A H49B
CONECT      C1     4 C6   C2   C31  H1
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N      3 C47  C15  HN
CONECT      C15    4 N    C31  C14  H15
CONECT      C31    4 C1   C15  H31 H31A
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C32  C33
CONECT      C32    4 N1   C7   C35  H32
CONECT      C7     3 C32  O22  N23
CONECT      O22    1 C7
CONECT      C35    4 C32  C34  H35 H35A
CONECT      C34    4 C35  C33  H34 H34A
CONECT      C33    4 N1   C34  H33 H33A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN     1 N
CONECT      H15    1 C15
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    91U             62
HETNAM     91U N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-pro
HETNAM   2 91U linamide
FORMUL      91U    C23 H32 Cl1 N3 O3

RESIDUE   91V     66
CONECT      C5     4 C6   N4   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   O10  H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C14  C16  H9
CONECT      C17    3 C12  C16  H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C24    4 C1   N25  H14  H15
CONECT      C26    3 N25  C27  N34
CONECT      C28    3 C27  C29  H16
CONECT      C1     4 C24  C2   H17  H18
CONECT      C2     4 C1   C3   H19  H20
CONECT      C3     4 C2   N4   H21  H22
CONECT      N4     3 C5   C3   C9
CONECT      C9     4 C8   N4   H24  H25
CONECT      O10    2 C7   C11
CONECT      C11    4 O10  C12  C18  H26
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H27
CONECT      C16    3 C15  C17  H28
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C20  C18  H29
CONECT      C23    3 C22  C18  H30
CONECT      N25    3 C24  C26  H31
CONECT      C27    3 C26  C28  H32
CONECT      C29    3 C28  N30  N33
CONECT      N30    2 C29  N31
CONECT      N31    2 N30  C32
CONECT      C32    3 N31  N33  H33
CONECT      N33    3 C29  C32  N34
CONECT      N34    2 C26  N33
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C28
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C11
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C19
CONECT      H30    1 C23
CONECT      H31    1 N25
CONECT      H32    1 C27
CONECT      H33    1 C32
END   
HET    91V             66
HETNAM     91V N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]tr
HETNAM   2 91V iazolo[4,3-b]pyridazin-6-amine
FORMUL      91V    C27 H32 N6 O1

RESIDUE   91W     76
CONECT      O3     2 C25  H1
CONECT      C25    4 O3   C24  C26  H2
CONECT      C24    4 C25  C23  H3   H4
CONECT      C23    4 C24  O2   C22  H5
CONECT      O2     2 C23  H6
CONECT      C22    4 C23  C21  H7   H8
CONECT      C26    3 C25  C27  C21
CONECT      C27    3 C26  H9   H10
CONECT      C21    3 C22  C26  C20
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C20  C15  H12
CONECT      C15    3 C19  C2   C16
CONECT      C2     4 C15  C1   C3   H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C1   H18  H19
CONECT      C1     4 C2   C18  C    C5
CONECT      C      4 C1   H20  H21  H22
CONECT      C5     4 C1   C4   C6   H23
CONECT      C4     4 C5   C3   H24  H25
CONECT      C3     4 C2   C4   H26  H27
CONECT      C6     4 C5   C14  C7   H28
CONECT      C14    4 C6   H29  H30  H31
CONECT      C7     4 C6   C13  O    H32
CONECT      C13    4 C7   C12  H33  H34
CONECT      C12    4 C13  C8   H35  H36
CONECT      C8     4 C12  O    C9   H37
CONECT      O      2 C7   C8
CONECT      C9     4 C8   C11  O1   C10
CONECT      C11    4 C9   H38  H39  H40
CONECT      O1     2 C9   H41
CONECT      C10    4 C9   H42  H43  H44
CONECT      H1     1 O3
CONECT      H2     1 C25
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 O2
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C5
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C6
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C7
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C8
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H41    1 O1
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C10
END   
HET    91W             76
HETNAM     91W (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a
HETNAM   2 91W }~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-ox
HETNAM   3 91W idanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-he
HETNAM   4 91W xahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   5 91W -cyclohexane-1,3-diol
FORMUL      91W    C28 H44 O4

RESIDUE   91X     30
CONECT      C15    3 C05  C14  S16
CONECT      O17    1 S16
CONECT      C19    3 C02  C20  S16
CONECT      C21    3 C22  C20  H1
CONECT      C22    3 C21  C01  H2
CONECT      C01    3 C22  C02  H3
CONECT      C02    3 C19  C01  C03
CONECT      C03    3 C02  C05  O04
CONECT      C05    3 C15  C03  C06
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C08  N10  N13
CONECT      C14    3 C15  C08  H6
CONECT      C20    3 C19  C21  H7
CONECT      N10    3 C09  N11  H8
CONECT      N11    2 N10  N12
CONECT      N12    2 N11  N13
CONECT      N13    2 C09  N12
CONECT      O04    1 C03
CONECT      O18    1 S16
CONECT      S16    4 C15  O17  C19  O18
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C14
CONECT      H7     1 C20
CONECT      H8     1 N10
END   
HET    91X             30
HETNAM     91X 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-t
HETNAM   2 91X rione
FORMUL      91X    C14 H8 N4 O3 S1

RESIDUE   91Y     51
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   N5   C9
CONECT      C6     3 C7   N5   H2
CONECT      C7     3 C6   N8   H3
CONECT      C10    3 N12  C9   O11
CONECT      N12    3 C10  C13  H4
CONECT      C13    4 N12  C21  C14  H5
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H6
CONECT      C20    3 C15  C21  C19
CONECT      C21    4 C13  C20  H7   H8
CONECT      C22    4 C2   C23  C27  H9
CONECT      C24    4 C23  C25  H10  H11
CONECT      C26    4 C25  C27  H12  H13
CONECT      O1     1 C2
CONECT      C2     3 N3   C22  O1
CONECT      N5     2 C4   C6
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   C10  N8
CONECT      O11    1 C10
CONECT      C14    4 C13  C15  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      C27    4 C22  C26  H23  H24
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
END   
HET    91Y             51
HETNAM     91Y 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-
HETNAM   2 91Y 2-yl)pyrazine-2-carboxamide
FORMUL      91Y    C21 H24 N4 O2

RESIDUE   91Z     67
CONECT      N1     3 C8   C2   C9
CONECT      N3     3 C17  C1   H1
CONECT      C4     4 C5   C8   C3   H2
CONECT      C5     4 C4   C6   C7   C3
CONECT      C6     4 C5   H3   H4   H5
CONECT      C7     4 C5   H6   H7   H8
CONECT      C8     4 N1   C4   H9   H10
CONECT      C10    4 C9   N2   H11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H14
CONECT      C17    4 N3   C20  C18  H15
CONECT      C20    4 C17  C21  H16  H17
CONECT      C21    4 C20  C22  C24  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C24    3 C21  N5   O5
CONECT      O1     1 C1
CONECT      C1     3 N3   O1   C2
CONECT      C2     4 N1   C1   C3   H21
CONECT      C3     4 C4   C5   C2   H22
CONECT      C9     3 N1   C10  O2
CONECT      N2     3 C10  C11  H23
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C13  C11  F1
CONECT      F1     1 C12
CONECT      C14    3 C13  C15  F2
CONECT      F2     1 C14
CONECT      C16    3 C15  C11  F3
CONECT      F3     1 C16
CONECT      O2     1 C9
CONECT      C18    4 C17  O3   C19  H24
CONECT      O3     2 C18  H25
CONECT      C19    3 C18  N4   O4
CONECT      N4     3 C19  H26  H27
CONECT      O4     1 C19
CONECT      C23    4 C22  N5   H28  H29
CONECT      N5     3 C24  C23  H30
CONECT      O5     1 C24
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 N2
CONECT      H24    1 C18
CONECT      H25    1 O3
CONECT      H26    1 N4
CONECT      H27    1 N4
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 N5
END   
HET    91Z             67
HETNAM     91Z (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2
HETNAM   2 91Z -oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,
HETNAM   3 91Z 6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-c
HETNAM   4 91Z arboxamide
FORMUL      91Z    C24 H30 F3 N5 O5

RESIDUE   920     58
CONECT      F31    1 C6
CONECT      C6     3 F31  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C9   C3
CONECT      C9     3 C4   C10  C8
CONECT      C10    3 C9   N22  N11
CONECT      N22    3 C10  C26  C23
CONECT      C26    4 N22  C25  H3   H4
CONECT      C25    4 C26  C28  C24  H5
CONECT      C28    4 C25  N29  C27  H6
CONECT      N29    3 C28  H7   H8
CONECT      C27    4 C28  C24  H10  H11
CONECT      C24    4 C25  C27  C30  C23
CONECT      C30    4 C24  H12  H13  H14
CONECT      C23    4 N22  C24  H15  H16
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  O14
CONECT      N13    2 C12  C8
CONECT      C8     3 C9   N13  N7
CONECT      N7     3 C8   C3   H17
CONECT      C3     3 C4   N7   C2
CONECT      C2     3 C1   C3   N32
CONECT      N32    3 C2   C33  H18
CONECT      C33    4 N32  H19  H20  H21
CONECT      O14    2 C12  C15
CONECT      C15    3 O14  C20  C16
CONECT      C20    3 C15  N19  H22
CONECT      N19    2 C20  C18
CONECT      C18    3 N19  C21  N17
CONECT      C21    4 C18  H23  H24  H25
CONECT      N17    2 C18  C16
CONECT      C16    3 C15  N17  H26
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C25
CONECT      H6     1 C28
CONECT      H7     1 N29
CONECT      H8     1 N29
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 N7
CONECT      H18    1 N32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C16
END   
HET    920             58
HETNAM     920 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-
HETNAM   2 920 3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]
HETNAM   3 920 -9H-pyrimido[4,5-b]indol-8-amine
FORMUL      920    C23 H25 F1 N8 O1

RESIDUE   921     70
CONECT      C5     4 C6   C3   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C9   C11  H5
CONECT      C10    4 C3   C9   H6   H7
CONECT      C13    3 C12  N14  H8
CONECT      C15    3 N14  C16  H9
CONECT      C17    3 N2   O18  N19
CONECT      C20    4 C21  N19  H10  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C24  C23
CONECT      C24    4 C22  H13  H14  H15
CONECT      C26    3 C25  C27  H16
CONECT      C28    3 C27  C29  H17
CONECT      C1     4 N2   H18  H19  H20
CONECT      N2     3 C17  C1   C3
CONECT      C3     4 C5   C10  N2   H21
CONECT      C9     4 C7   C10  H22  H23
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C13  C11  H24
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C11  H25
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C25
CONECT      C23    4 C22  H26  H27  H28
CONECT      C25    3 C26  N19  C37
CONECT      C27    3 C26  C28  H29
CONECT      C29    3 C28  O30  C37
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  C32  C36
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C33  C35  H32
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C31  C35  H34
CONECT      C37    3 C25  C29  H35
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C28
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C3
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C12
CONECT      H25    1 C16
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C27
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C37
END   
HET    921             70
HETNAM     921 N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl
HETNAM   2 921 )-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
FORMUL      921    C30 H35 N3 O2

RESIDUE   922     60
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C36  H41
CONECT      C36    3 C37  C41  C33
CONECT      C33    4 C36  O32 H331 H332
CONECT      O32    2 C33  C30
CONECT      C30    3 O32  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C25 HN29
CONECT      C25    4 N29  C26  P24  H25
CONECT      C26    4 C25  C28  C27  H26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C27    4 C26 H271 H272 H273
CONECT      P24    4 C25  O34  O35  O23
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN29    1 N29
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
xxCONECT     HO35    1 O35
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    922             60
HETNAM     922 (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY
HETNAM   2 922 DROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOS
HETNAM   3 922 PHANONAN-9-OIC ACID 6-OXIDE
FORMUL      922    C21 H27 N4 O7 P1

RESIDUE   923     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O9   C29  H8
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C10  O12  C15
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  O33
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C11  C14  O34
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C18  C23  H22 H22A
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C19  C23
CONECT      C25    4 C23  C26  O27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    2 C25 HO27
CONECT      C28    4 C25  H28 H28A H28B
CONECT      C29    4 C8   O30  C31  C32
CONECT      O30    2 C29 HO30
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  H32 H32A H32B
CONECT      O33    1 C13
CONECT      O34    2 C15 HO34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT     HO34    1 O34
END   
HET    923             62
HETSYN     923 Aspulvinone J-CR
HETNAM     923 (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dih
HETNAM   2 923 ydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-y
HETNAM   3 923 l)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H
HETNAM   4 923 )-one
FORMUL      923    C27 H28 O7

RESIDUE   924     47
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   N3   C28
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S7   C28
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C9   H8
CONECT      C9     3 C8   C10  C28
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C17
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16  H15 H181
CONECT      C16    4 C15  C17  H16  H19
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C10  C17  H18
CONECT      C19    3 N14  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C2   C6   C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H181    1 C15
CONECT      H19    1 C16
END   
HET    924             47
HETNAM     924 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-
HETNAM   2 924 indol-1-yl]-2-phenylethanone
FORMUL      924    C23 H19 N3 O1 S1

RESIDUE   925     69
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 O1   C2   C6
CONECT      O1     2 N1   HO1
CONECT      C2     4 C1   N1   C3   C28
CONECT      N2     3 C4   C9   HN2
CONECT      O2     1 C9
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C18  C19
CONECT      O3     2 C26  HO3
CONECT      C4     4 N2   C3   C5   H4
CONECT      N4     3 N5   C18  C21
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     2 N4   C16
CONECT      C6     4 N1   C5   C7   C8
CONECT      N6     3 C21  C22  HN6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     3 N2   O2   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 N5   C14  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N3   N4   C17
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N4   N6   C20
CONECT      C22    3 N6   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 O3   C25  C27
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C2   H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    925             69
HETSYN     925 N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3
HETSYN   2 925 -hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benza
HETSYN   3 925 mide
HETNAM     925 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2
HETNAM   2 925 -yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)be
HETNAM   3 925 nzamide
FORMUL      925    C28 H32 N6 O3

RESIDUE   926     33
CONECT      O13    1 C3
CONECT      C3     3 O13  N2   C4
CONECT      N2     3 C3   C1   H14
CONECT      C1     3 N2   C6   C10
CONECT      C6     3 C1   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C10    3 C1   C11  C9
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C7   H6
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   S14
CONECT      C9     3 C10  C8   H8
CONECT      S14    2 C8   C15
CONECT      C15    3 S14  N19  N16
CONECT      N19    3 C15  C18  C20
CONECT      C18    3 N19  C17  H9
CONECT      C20    4 N19  H10  H11  H12
CONECT      N16    2 C15  C17
CONECT      C17    3 C18  N16  H13
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C17
CONECT      H14    1 N2
END   
HET    926             33
HETNAM     926 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridi
HETNAM   2 926 n-2(1H)-one
FORMUL      926    C15 H13 N3 O1 S1

RESIDUE   927     73
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   C9   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C3   H8   H9
CONECT      C10    3 C9   C11  H10
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  H11
CONECT      C15    3 N17  O16  N2
CONECT      C20    3 C21  C22  C19
CONECT      C21    4 C20  H12  H13  H14
CONECT      C22    4 C20  H15  H16  H17
CONECT      C24    3 C25  C23  H18
CONECT      C26    3 C27  C25  H19
CONECT      O30    1 C29
CONECT      C29    3 O30  C31  N28
CONECT      C31    3 C29  C36  C32
CONECT      C36    3 C31  C35  H20
CONECT      C35    3 C36  C34  H21
CONECT      C34    3 C35  C33  H22
CONECT      C33    3 C34  C32  H23
CONECT      C32    3 C31  C33  H24
CONECT      N28    3 C29  C27  H25
CONECT      C27    3 C26  N28  C37
CONECT      C25    3 C24  C26  H26
CONECT      C37    3 C27  C23  H27
CONECT      C23    3 C24  C37  N17
CONECT      N17    3 C15  C23  C18
CONECT      C18    4 N17  C19  H28  H29
CONECT      C19    3 C20  C18  H30
CONECT      O16    1 C15
CONECT      N2     3 C15  C1   C3
CONECT      C1     4 N2   H31  H32  H33
CONECT      C3     4 C4   C8   N2   H34
CONECT      C9     3 C6   C10  C14
CONECT      C14    3 C13  C9   H35
CONECT      C11    3 C10  N12  H36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C36
CONECT      H21    1 C35
CONECT      H22    1 C34
CONECT      H23    1 C33
CONECT      H24    1 C32
CONECT      H25    1 N28
CONECT      H26    1 C25
CONECT      H27    1 C37
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C1
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C3
CONECT      H35    1 C14
CONECT      H36    1 C11
END   
HET    927             73
HETNAM     927 N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4
HETNAM   2 927 -yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide
FORMUL      927    C31 H36 N4 O2

RESIDUE   928     22
CONECT      N15    1 C14
CONECT      C14    2 N15  C4
CONECT      C4     3 C14  C3   C5
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C3   N1
CONECT      C5     3 C4   N13  N1
CONECT      N13    3 C5  HN13 HN1A
CONECT      N1     3 N2   C5   C6
CONECT      C6     3 N1   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10 CL12  C8
CONECT     CL12    1 C9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      H3     1 C3
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    928             22
HETNAM     928 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
FORMUL      928    C10 H7 Cl1 N4

RESIDUE   929    113
CONECT      O6     1 C34
CONECT      C34    3 O6   N4   C30
CONECT      N4     3 C34  C35  HN4
CONECT      C35    4 N4   C36  C37  H35
CONECT      C36    3 C35  C42  C38
CONECT      C42    3 C36  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C36  C39  H38
CONECT      C37    4 C35  H37 H37A H37B
CONECT      C30    3 C34  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N5   C33
CONECT      N5     3 C32  S    C43
CONECT      S      4 N5   O8   C44  O7
CONECT      O8     1 S
CONECT      C44    4 S    H44 H44A H44B
CONECT      O7     1 S
CONECT      C43    4 N5   H43 H43A H43B
CONECT      C33    3 C32  C27  H33
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C33  C29  C28
CONECT      C28    3 C27  O5   N1
CONECT      O5     1 C28
CONECT      N1     3 C28  C5   HN1
CONECT      C5     4 N1   C6   C1   H5
CONECT      C6     4 C5   O2   H6   H6A
CONECT      O2     2 C6   C20
CONECT      C20    4 O2   C21  H20 H20A
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  F1   C24
CONECT      F1     1 C25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  F2   C22
CONECT      F2     1 C23
CONECT      C22    3 C21  C23  H22
CONECT      C1     4 C5   O1   C3   H1
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C2     4 C3   C7   C4   H2
CONECT      C7     4 C2   H7   H7A  H7B
CONECT      C4     3 C2   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C8   HN2
CONECT      C8     4 N2   C10  C9   H8
CONECT      C10    4 C8   C12  C11  H10
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C9     3 C8   O4   N3
CONECT      O4     1 C9
CONECT      N3     3 C9   C13  HN3
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      HN4    1 N4
CONECT      H35    1 C35
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H31    1 C31
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    929            113
HETSYN     929 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,
HETSYN   2 929 5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl
HETSYN   3 929 (METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAM
HETSYN   4 929 IDE
HETNAM     929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy
HETNAM   2 929 -5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)
HETNAM   3 929 butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsul
HETNAM   4 929 fonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarbo
HETNAM   5 929 xamide
FORMUL      929    C44 H53 F2 N5 O8 S1

RESIDUE   92A     77
CONECT      C4     4 C5   C2   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   N8   O7
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C28  C14  N16
CONECT      C17    3 N16  O18  C19
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C26  CL1  C23
CONECT      C26    3 C24  C27  H9
CONECT      C28    3 C15  C29  H10
CONECT      O31    1 C30
CONECT      C30    3 O31  N32  C9
CONECT      N32    3 C30  C38  C33
CONECT      C38    4 N32  C37  H11  H12
CONECT      C37    4 C38  C35  H13  H14
CONECT      C35    4 C37  C36  C34  H15
CONECT      C36    4 C35  H16  H17  H18
CONECT      C34    4 C35  C33  H19  H20
CONECT      C33    4 N32  C34  H21  H22
CONECT      C9     4 C30  N8   C11  H23
CONECT      N8     3 C6   C9   H24
CONECT      O7     1 C6
CONECT      C2     4 C4   C3   C1   H25
CONECT      C3     4 C2   H26  H27  H28
CONECT      C1     4 C2   H29  H30  H31
CONECT      C11    4 C9   C12  H32  H33
CONECT      C12    3 C13  C11  C29
CONECT      C29    3 C28  C12  H34
CONECT      C14    3 C13  C15  H35
CONECT      N16    3 C15  C17  H36
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H37  H38
CONECT      C27    3 C21  C26  H39
CONECT      CL1    1 C24
CONECT      C23    3 C22  C24  H40
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C38
CONECT      H12    1 C38
CONECT      H13    1 C37
CONECT      H14    1 C37
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C9
CONECT      H24    1 N8
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C29
CONECT      H35    1 C14
CONECT      H36    1 N16
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 C27
CONECT      H40    1 C23
END   
HET    92A             77
HETNAM     92A N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl
HETNAM   2 92A )-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methyl
HETNAM   3 92A pentanamide
FORMUL      92A    C30 H40 Cl1 N3 O3

RESIDUE   92B     33
CONECT      N2     3 C22  C21  H1
CONECT      C22    4 N2   C23  H26  H27
CONECT      C23    4 C22  C8   H28  H29
CONECT      C8     4 C23  C21  C7   H30
CONECT      C21    4 N2   C8   C25  H31
CONECT      C25    3 C21  O7   N1
CONECT      O7     1 C25
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C7   C5   H33
CONECT      C5     4 C6   C4   N1   H34
CONECT      C4     4 C5   C3   H42  H35
CONECT      C3     4 C4   C2   H36  H2
CONECT      C2     4 C3   N1   C1   H37
CONECT      N1     3 C25  C5   C2
CONECT      C1     3 C2   O2   OXT
CONECT      O2     1 C1
CONECT      OXT    2 C1   H3
CONECT      H1     1 N2
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C8
CONECT      H31    1 C21
CONECT      H32    1 C7
CONECT      H33    1 C6
CONECT      H34    1 C5
CONECT      H42    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C3
CONECT      H37    1 C2
CONECT      H3     1 OXT
CONECT      H2     1 C3
END   
HET    92B             33
HETNAM     92B (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatr
HETNAM   2 92B icyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
FORMUL      92B    C12 H16 N2 O3

RESIDUE   92C     28
CONECT      C10    3 C11  C04  C09
CONECT      C11    3 C10  C01  C12
CONECT      C01    3 C11  N03  O02
CONECT      C04    3 C10  C05  N03
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C09  CL8
CONECT      C09    3 C10  C07  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H7
CONECT      C17    4 N16  H8   H9   H10
CONECT      C18    3 C13  N16  H11
CONECT      N03    3 C01  C04  H12
CONECT      N15    2 C14  N16
CONECT      N16    3 C17  C18  N15
CONECT      O02    1 C01
CONECT      CL8    1 C07
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 N03
END   
HET    92C             28
HETNAM     92C (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]
HETNAM   2 92C -1,3-dihydro-2H-indol-2-one
FORMUL      92C    C13 H10 Cl1 N3 O1

RESIDUE   92D     62
CONECT      C1     3 C2   C3   C16
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     3 C1   C4   H4
CONECT      C11    3 C12  C10  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C13  C9   H7
CONECT      C15    3 C16  C5   H8
CONECT      C16    3 C1   C15  C17
CONECT      C17    3 C16  C18  N28
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  N20  N26
CONECT      C21    4 C22  N20  H10  H11
CONECT      C22    4 C21  O23  H12  H13
CONECT      C24    4 C25  O23  H14  H15
CONECT      C25    4 C24  N20  H16  H17
CONECT      C27    3 N26  N28  H18
CONECT      C29    4 C13  C30  C31  C32
CONECT      C30    4 C29  H19  H20  H21
CONECT      N20    3 C19  C21  C25
CONECT      N8     3 C6   C9   H22
CONECT      C31    4 C29  H23  H24  H25
CONECT      C6     3 N8   C5   O7
CONECT      C5     3 C15  C6   C4
CONECT      N26    2 C19  C27
CONECT      C4     3 C3   C5   H26
CONECT      C32    4 C29  H27  H28  H29
CONECT      C10    3 C11  C9   H30
CONECT      O7     1 C6
CONECT      C9     3 C14  N8   C10
CONECT      N28    2 C17  C27
CONECT      O23    2 C22  C24
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 N8
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C4
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C10
END   
HET    92D             62
HETNAM     92D N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)py
HETNAM   2 92D rimidin-4-yl]benzamide
FORMUL      92D    C26 H30 N4 O2

RESIDUE   92E     56
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAB    4 CAW  H4   H5   H6
CONECT      CAC    4 CAX  H7   H8   H9
CONECT      CAH    3 CAI  CAJ  H10
CONECT      CAI    3 CAH  OAV  H11
CONECT      CAJ    3 CAH  CBG  H12
CONECT      CAK    3 CAL  CBC  H13
CONECT      CAL    3 CAK  CBF  H14
CONECT      CAM    3 CBA  CBB  H15
CONECT      CAN    3 CBA  CBD  H16
CONECT      CAO    3 CBB  CBD  H17
CONECT      CAP    3 CBC  CBE  H18
CONECT      CAQ    4 CAA  OAU  H19  H20
CONECT      CAW    3 CAB  NAR  OAD
CONECT      CAX    3 CAC  CBC  OAE
CONECT      CAY    3 CBD  NAT  OAF
CONECT      CAZ    3 CBG  NAS  OAG
CONECT      CBA    3 CAM  CAN  NAR
CONECT      CBB    3 CAM  CAO  NAS
CONECT      CBC    3 CAK  CAP  CAX
CONECT      CBD    3 CAN  CAO  CAY
CONECT      CBE    3 CAP  CBF  NAT
CONECT      CBF    3 CAL  CBE  OAU
CONECT      CBG    3 CAJ  CAZ  OAV
CONECT      NAR    3 CAW  CBA  H21
CONECT      NAS    3 CAZ  CBB  H22
CONECT      NAT    3 CAY  CBE  H23
CONECT      OAD    1 CAW
CONECT      OAE    1 CAX
CONECT      OAF    1 CAY
CONECT      OAG    1 CAZ
CONECT      OAU    2 CAQ  CBF
CONECT      OAV    2 CAI  CBG
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAO
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 NAR
CONECT      H22    1 NAS
CONECT      H23    1 NAT
END   
HET    92E             56
HETNAM     92E ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbam
HETNAM   2 92E oyl]phenyl]furan-2-carboxamide
FORMUL      92E    C24 H23 N3 O6

RESIDUE   92F     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N23
CONECT      C5     3 C6   C4   C20
CONECT      C20    3 C5   C21  H13
CONECT      N23    2 C4   C22
CONECT      C22    3 N23  N26  C21
CONECT      N26    3 C22  H14  H15
CONECT      C21    3 C20  C22  C24
CONECT      C24    2 C21  N25
CONECT      N25    1 C24
CONECT      O3'    2 C3'  H16
CONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H13    1 C20
CONECT      H14    1 N26
CONECT      H15    1 N26
CONECT      H16    1 O3'
CONECT      OP3    2 P    H1
CONECT      H1     1 OP3
END   
HET    92F             40
HETNAM     92F 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 92F ranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-car
HETNAM   3 92F bonitrile
FORMUL      92F    C13 H14 N5 O7 P

RESIDUE   92G     21
CONECT      O7     2 C1   HO7
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 O7   C6   C2
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   C8
CONECT      C8     3 C4   C12  N9
CONECT      C10    3 S11  N9   N13
CONECT      C12    3 C8   S11  H12
CONECT      S11    2 C10  C12
CONECT      N9     2 C8   C10
CONECT      N13    3 C10 HN13 HN1A
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
END   
HET    92G             21
HETNAM     92G 4-(2-amino-1,3-thiazol-4-yl)phenol
FORMUL      92G    C9 H8 N2 O1 S1

RESIDUE   92H     71
CONECT      CAA    4 NAB  H1   H2   H3
CONECT      CAC    4 CAD  NAB  H4   H5
CONECT      CAD    4 CAC  NAE  H6   H7
CONECT      CAF    4 CAG  NAE  H8   H9
CONECT      CAG    4 CAF  CAH  CAU  H10
CONECT      CAH    4 CAG  CAI  H11  H12
CONECT      CAI    4 CAH  CAJ  H13  H14
CONECT      CAJ    4 CAI  NAK  H15  H16
CONECT      CAL    4 CAM  CAT  NAK  H17
CONECT      CAM    4 CAL  CAN  H18  H19
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  H20
CONECT      CAP    3 CAO  CAQ  H21
CONECT      CAQ    3 CAP  CAR  H22
CONECT      CAR    3 CAQ  CAS  H23
CONECT      CAS    3 CAN  CAR  CAT
CONECT      CAT    4 CAL  CAS  H24  H25
CONECT      CAU    4 CAG  NAK  H26  H27
CONECT      CAV    4 NAB  H28  H29  H30
CONECT      CAW    3 CAX  NAE  OAY
CONECT      CAX    3 CAW  CAZ  CBD
CONECT      CAZ    3 CAX  CBA  H31
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBC  CBH
CONECT      CBC    3 CBB  CBD  H32
CONECT      CBD    3 CAX  CBC  H33
CONECT      CBE    3 CBA  CBF  H34
CONECT      CBF    3 CBE  CBG  H35
CONECT      CBG    3 CBF  CBH  H36
CONECT      CBH    3 CBB  CBG  H37
CONECT      NAB    3 CAA  CAC  CAV
CONECT      NAE    3 CAD  CAF  CAW
CONECT      NAK    3 CAJ  CAL  CAU
CONECT      OAY    1 CAW
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAR
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAV
CONECT      H31    1 CAZ
CONECT      H32    1 CBC
CONECT      H33    1 CBD
CONECT      H34    1 CBE
CONECT      H35    1 CBF
CONECT      H36    1 CBG
CONECT      H37    1 CBH
END   
HET    92H             71
HETNAM     92H ~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidi
HETNAM   2 92H n-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene
HETNAM   3 92H -2-carboxamide
FORMUL      92H    C30 H37 N3 O1

RESIDUE   92I     65
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C7     3 O28  C5   O34
CONECT      C8     3 C18  N24  O29
CONECT      C9     3 C19  N26  O30
CONECT      C10    3 C20  N27  O31
CONECT      C11    3 C21  N25  O32
CONECT      C12    4 C6   S35  H4   H5
CONECT      C13    4 C14  C15  H6   H7
CONECT      C14    4 C13  C19  H8   H9
CONECT      C15    4 C13  N25  H10  H11
CONECT      C16    4 C18  O34  H12  H13
CONECT      C19    4 C9   C14  N25  H14
CONECT      C20    4 C10  C17  N24  H15
CONECT      C21    4 C11  H16  H17  H18
CONECT      C22    4 N27  H19  H20  H21
CONECT      N25    3 C11  C15  C19
CONECT      N26    3 C9   C18  H22
CONECT      O28    1 C7
CONECT      C4     3 C2   C6   H23
CONECT      C5     3 C3   C7   C6
CONECT      C6     3 C12  C4   C5
CONECT      C17    4 C20  S35  H24  H25
CONECT      C18    4 C8   C16  N26  H26
CONECT      C23    4 N27  H27  H28  H29
CONECT      N24    3 C8   C20  H30
CONECT      N27    3 C10  C22  C23
CONECT      O29    1 C8
CONECT      O30    1 C9
CONECT      O31    1 C10
CONECT      O32    1 C11
CONECT      O33    1 S35
CONECT      O34    2 C7   C16
CONECT      S35    3 C12  C17  O33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 N26
CONECT      H23    1 C4
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 N24
END   
HET    92I             65
HETNAM     92I (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonyla
HETNAM   2 92I mino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$
HETNAM   3 92I l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-tri
HETNAM   4 92I ene-5-carboxamide
FORMUL      92I    C23 H30 N4 O7 S

RESIDUE   92J     68
CONECT      C1     3 C2   N6   C7
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H1
CONECT      C11    3 O20  C10  N12
CONECT      C13    3 C8   N12  H2
CONECT      C15    4 C16  N14  H3   H4
CONECT      C16    4 C15  O17  H5   H6
CONECT      C18    4 C19  O17  H7   H8
CONECT      C19    4 C18  N14  H9   H10
CONECT      C22    3 C23  N21  O29
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C23  C27  H14
CONECT      C30    4 C27  F33  F32  F31
CONECT      F33    1 C30
CONECT      C36    4 C35  O37  H15  H16
CONECT      F32    1 C30
CONECT      C8     3 C2   C13  C9
CONECT      C35    4 C36  C34  H17  H18
CONECT      N14    3 C15  C19  C10
CONECT      F31    1 C30
CONECT      N21    3 C22  C4   H19
CONECT      N6     2 C1   C5
CONECT      C34    4 C35  C39  O20  H20
CONECT      C39    4 C34  C38  H21  H22
CONECT      C38    4 C39  O37  H23  H24
CONECT      O20    2 C11  C34
CONECT      O37    2 C36  C38
CONECT      C5     3 N6   C4   H25
CONECT      C4     3 C3   N21  C5
CONECT      C10    3 C11  N14  C9
CONECT      C9     3 C8   C10  H26
CONECT      O29    1 C22
CONECT      N12    2 C11  C13
CONECT      C7     4 C1   H27  H28  H29
CONECT      O17    2 C16  C18
CONECT      H1     1 C3
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C36
CONECT      H16    1 C36
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 N21
CONECT      H20    1 C34
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C5
CONECT      H26    1 C9
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C7
END   
HET    92J             68
HETNAM     92J N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3
HETNAM   2 92J '-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
FORMUL      92J    C28 H29 F3 N4 O4

RESIDUE   92K     19
CONECT      O10    2 C09  H1
CONECT      O11    1 C09
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  N12
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C05  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 O10  O11  C07
CONECT      N12    3 C04  H6   H7
CONECT      H1     1 O10
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C06
CONECT      H6     1 N12
CONECT      H7     1 N12
END   
HET    92K             19
HETNAM     92K Isatinic acid
FORMUL      92K    C8 H7 N1 O3

RESIDUE   92L     36
CONECT      C10    3 C9   C11  H1
CONECT      C13    3 C8   C12  N17
CONECT      C1     4 C2   C6   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   C5   O15
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O14
CONECT      C7     3 C5   C8   O16
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C10  C8   H10
CONECT      C11    3 C10  C12  S20
CONECT      C12    3 C13  C11  H11
CONECT      O14    1 C6
CONECT      O15    1 C4
CONECT      O16    2 C7   H12
CONECT      N17    3 C13  O18  O19
CONECT      O18    1 N17
CONECT      O19    1 N17
CONECT      S20    4 C11  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    4 S20  H13  H14  H15
CONECT      H1     1 C10
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 O16
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
END   
HET    92L             36
HETSYN     92L Mesotrione
HETNAM     92L 2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylide
HETNAM   2 92L ne]cyclohexane-1,3-dione
FORMUL      92L    C14 H13 N1 O7 S1

RESIDUE   92M     68
CONECT      C4     3 C5   N3   NAE
CONECT      C5     3 C4   C6   NBG
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAT    4 CAU  NAS  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  OAW  CAX  HAV
CONECT      OAW    2 CAV HOAW
CONECT      CAX    4 CAV  CAY  HAX HAXA
CONECT      CAY    4 CAX  NAS  HAY HAYA
CONECT      NAS    3 CAT  CAY  CAR
CONECT      CAR    3 NAS  CAZ  CAQ
CONECT      CAZ    3 CAR  CBA  HAZ
CONECT      CBA    3 CAZ  OBB  CAO
CONECT      OBB    2 CBA  CBC
CONECT      CBC    4 OBB  HBC HBCA HBCB
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CBA  CAP  NAN
CONECT      NAN    3 CAO  C2  HNAN
CONECT      C2     3 N1   N3   NAN
CONECT      NBG    3 C5   CBH  CAB
CONECT      CBH    4 NBG  HBH HBHA HBHB
CONECT      CAB    3 NBG  OAA  CAC
CONECT      OAA    1 CAB
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  NAE  HAD HADA
CONECT      NAE    3 C4   CAD  CAF
CONECT      CAF    4 NAE  CAG  CAJ  HAF
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAF  CAI  HAJ HAJA
CONECT      H6     1 C6
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HOAW    1 OAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HNAN    1 NAN
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    92M             68
HETSYN     92M 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxy
HETSYN   2 92M phenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4
HETSYN   3 92M ,5-b][1,4 ]diazepin-6-one
HETNAM     92M 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyp
HETNAM   2 92M henylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4
HETNAM   3 92M ]diazepin -6(7H)-one
FORMUL      92M    C25 H34 N6 O3

RESIDUE   92N     30
CONECT      C9     4 C10  O3   H1   H11
CONECT      C7     3 C6   C8   H2
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C12  O1
CONECT      C5     3 C6   C11  O1
CONECT      C6     3 C7   C5   H4
CONECT      C1     3 C2   C    C13
CONECT      C2     3 C3   C1   H5
CONECT      C11    3 C5   C10  H6
CONECT      C12    3 C4   C13  H7
CONECT      O      1 C
CONECT      C      3 C1   O    H8
CONECT      C13    3 C1   C12  H9
CONECT      O1     2 C4   C5
CONECT      C10    3 C9   C11  C8
CONECT      C8     3 C7   C10  B
CONECT      O3     2 C9   B
CONECT      B      3 C8   O3   O2
CONECT      O2     2 B    H10
CONECT      H1     1 C9
CONECT      H2     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C
CONECT      H9     1 C13
CONECT      H10    1 O2
CONECT      H11    1 C9
END   
HET    92N             30
HETNAM     92N 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzalde
HETNAM   2 92N hyde
FORMUL      92N    C14 H11 B1 O4

RESIDUE   92O     37
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N1     3 C9   C10  H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      N2     3 C13  C14  H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 N1   C8   H9
CONECT      C10    3 N1   C3   C7
CONECT      C11    4 C8   C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N2   C12 H131 H132
CONECT      C14    4 N2   C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    92O             37
HETNAM     92O 7-ethyl-3-(piperidin-4-yl)-1H-indole
FORMUL      92O    C15 H20 N2

RESIDUE   92P     21
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 C6   C9   H5
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N3   N5   C8
CONECT      C10    3 C7   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    92P             21
HETNAM     92P 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
FORMUL      92P    C9 H8 N2 O2

RESIDUE   92Q     53
CONECT      CAV    4 CAU  CAR  H1   H2
CONECT      CAU    4 CAV  NAT  H3   H4
CONECT      NAT    3 CAU  CAS  H5
CONECT      CAS    4 NAT  CAR  H7   H8
CONECT      CAR    4 CAV  CAS  NAQ  H9
CONECT      NAQ    3 CAR  CAP  H10
CONECT      CAP    3 NAQ  OAW  CAO
CONECT      OAW    1 CAP
CONECT      CAO    3 CAP  CAX  CAN
CONECT      CAX    3 CAO  CAK  H11
CONECT      CAN    3 CAO  CAM  H12
CONECT      CAM    3 CAN  CAL  H13
CONECT      CAL    3 CAM  CAK  H14
CONECT      CAK    3 CAX  CAL  NAJ
CONECT      NAJ    3 CAK  CAI  H15
CONECT      CAI    3 NAJ  SAY  NAH
CONECT      SAY    2 CAI  CAF
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  H16
CONECT      CAF    3 SAY  CAG  CAE
CONECT      CAE    3 CAF  OAZ  NAD
CONECT      OAZ    1 CAE
CONECT      NAD    3 CAE  CAC  H17
CONECT      CAC    3 NAD  CAB  CBA
CONECT      CAB    3 CAC  CL   CBE
CONECT      CL     1 CAB
CONECT      CBE    3 CAB  CBD  H18
CONECT      CBD    3 CBE  CBC  H19
CONECT      CBC    3 CBD  CBA  H20
CONECT      CBA    3 CAC  CBC  CBB
CONECT      CBB    4 CBA  H21  H22  H23
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 NAT
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 NAQ
CONECT      H11    1 CAX
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 NAJ
CONECT      H16    1 CAG
CONECT      H17    1 NAD
CONECT      H18    1 CBE
CONECT      H19    1 CBD
CONECT      H20    1 CBC
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 CBB
END   
HET    92Q             53
HETNAM     92Q ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrr
HETNAM   2 92Q olidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carb
HETNAM   3 92Q oxamide
FORMUL      92Q    C22 H22 Cl1 N5 O2 S1

RESIDUE   92R     43
CONECT      O1     1 C9
CONECT      C9     3 O1   C5   N
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      N      3 C9   C8   H
CONECT      C8     3 N    C7   C10
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   C1
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      C10    3 C8   C18  C11
CONECT      C18    3 C10  C17  H18
CONECT      C17    3 C18  C13  H17
CONECT      C13    3 C17  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C14    4 C13  N1  H141 H142
CONECT      N1     3 C14  C16  C15
CONECT      C16    4 N1  H161 H162 H163
CONECT      C15    4 N1  H151 H152 H153
CONECT      H      1 N
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H18    1 C18
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    92R             43
HETNAM     92R 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinoli
HETNAM   2 92R n-1(2H)-one
FORMUL      92R    C19 H20 N2 O2

RESIDUE   92S     57
CONECT      N1     3 C4   C3   C14
CONECT      N3     3 C20  C24  C23
CONECT      C4     4 N1   C5   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C9   C11  H8
CONECT      C13    3 C8   C12  H9
CONECT      C15    4 C1   C14  C16  H10
CONECT      C17    3 C16  C18  H11
CONECT      C20    3 N3   C21  C19
CONECT      C21    3 C20  C16  N2
CONECT      C22    4 N2   C23  H12  H13
CONECT      C24    4 N3   H14  H15  H16
CONECT      C1     4 C15  C2   N2   H17
CONECT      C2     4 C1   C3   H18  H19
CONECT      C3     4 N1   C2   H20  H21
CONECT      O1     1 C7
CONECT      C9     3 C8   C10  H22
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C13  C11  H23
CONECT      C14    4 N1   C15  H24  H25
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H26
CONECT      C19    3 C20  C18  H27
CONECT      N2     3 C21  C22  C1
CONECT      C23    4 N3   C22  H28  H29
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C9
CONECT      H23    1 C12
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C23
CONECT      H29    1 C23
END   
HET    92S             57
HETSYN     92S lumateperone
HETNAM     92S 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-t
HETNAM   2 92S riazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9
HETNAM   3 92S (16)-trien-12-yl]butan-1-one
FORMUL      92S    C24 H28 F N3 O

RESIDUE   92T     51
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 CAB  N3   C5
CONECT      OBD    1 CAY
CONECT      CAY    3 OBD  NAX  NAU
CONECT      NAX    3 CAY  CAW  H2
CONECT      CAW    3 NAX  CBC  CAV
CONECT      CBC    3 CAW  CBB  H3
CONECT      CBB    3 CBC  CBE  CBA
CONECT      CBE    2 CBB  NBF
CONECT      NBF    1 CBE
CONECT      CBA    3 CBB  CAZ  H4
CONECT      CAZ    3 CBA  CAV  H5
CONECT      CAV    3 CAW  CAZ  NAU
CONECT      NAU    3 CAY  CAV  CAN
CONECT      CAN    4 NAU  CBH  CBG  H6
CONECT      CBH    4 CAN  CAH  H7   H8
CONECT      CBG    4 CAN  CAH  H9   H10
CONECT      CAH    4 CBH  CBG  CAE  H11
CONECT      CAE    3 CAH  NAD  NAA
CONECT      NAD    2 CAE  NAC
CONECT      NAC    2 NAD  CAB
CONECT      CAB    3 C4   NAC  NAA
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      NAA    3 CAE  CAB  CAG
CONECT      CAG    3 NAA  CAI  CAM
CONECT      CAI    3 CAG  CL1  CAJ
CONECT      CL1    1 CAI
CONECT      CAJ    3 CAI  CAK  H14
CONECT      CAK    3 CAJ  CAL  H15
CONECT      CAL    3 CAK  CAM  H16
CONECT      CAM    3 CAG  CAL  H17
CONECT      H1     1 C2
CONECT      H2     1 NAX
CONECT      H3     1 CBC
CONECT      H4     1 CBA
CONECT      H5     1 CAZ
CONECT      H6     1 CAN
CONECT      H7     1 CBH
CONECT      H8     1 CBH
CONECT      H9     1 CBG
CONECT      H10    1 CBG
CONECT      H11    1 CAH
CONECT      H12    1 C6
CONECT      H13    1 C5
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
END   
HET    92T             51
HETNAM     92T 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol
HETNAM   2 92T -3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5
HETNAM   3 92T -carbonitrile
FORMUL      92T    C24 H17 Cl1 N8 O1

RESIDUE   92U     42
CONECT      C10    3 C02  C11  O12
CONECT      C13    3 C11  N14  O17
CONECT      C20    4 C19  H1   H2   H3
CONECT      C21    4 C22  N07  H4   H5
CONECT      C22    4 C21  H6   H7   H8
CONECT      C01    3 C02  C06  H9
CONECT      C02    3 C10  C01  C03
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  N09
CONECT      N07    3 C21  C05  S08
CONECT      S08    4 N07  N09  O23  O24
CONECT      N09    3 C06  S08  C19
CONECT      C11    3 C10  C13  C16
CONECT      O12    1 C10
CONECT      N14    3 C13  N15  C18
CONECT      N15    2 N14  C16
CONECT      C16    3 C11  N15  H13
CONECT      O17    2 C13  H12
CONECT      C18    4 N14  H14  H15  H16
CONECT      C19    4 C20  N09  H17  H18
CONECT      O23    1 S08
CONECT      O24    1 S08
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H12    1 O17
END   
HET    92U             42
HETNAM     92U [1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzoth
HETNAM   2 92U iadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methan
HETNAM   3 92U one
FORMUL      92U    C15 H18 N4 O4 S1

RESIDUE   92V     40
CONECT      C10    3 C09  C11 H101
CONECT      C13    4 O12 H132 H131 H133
CONECT      C21    4 C22  N20 H212 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C01    3 C02  C05  C18
CONECT      C02    3 C01  C14  N03
CONECT      C05    3 C01  N04 H051
CONECT      C06    3 C07  C11  N03
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08  O12
CONECT      C11    3 C10  C06 H111
CONECT      C14    4 C02  F15  F16  F17
CONECT      C18    3 C01  N20  O19
CONECT      C23    4 C22  S24 H232 H231
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      N03    3 C02  C06  N04
CONECT      N04    2 C05  N03
CONECT      N20    3 C21  C18 H201
CONECT      O12    2 C13  C09
CONECT      O19    1 C18
CONECT      S24    2 C23  H1
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H133    1 C13
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H201    1 N20
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT      H1     1 S24
END   
HET    92V             40
HETNAM     92V 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluorome
HETNAM   2 92V thyl)-1H-pyrazole-4-carboxamide
FORMUL      92V    C15 H16 F3 N3 O2 S1

RESIDUE   92W     50
CONECT      C10    4 C09  H1   H2   H3
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C07  H4
CONECT      C15    4 C16  N14  H5   H6
CONECT      C17    4 C16  N18  H7   H8
CONECT      C20    4 C19  N21  H9   H10
CONECT      C24    4 C23  C25  N14  H11
CONECT      C03    3 C04  C08  S02
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C13  C06  C08
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C10  C08  C11
CONECT      C11    3 N12  C09  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C19    3 C20  N18  O22
CONECT      C23    4 C24  N18  H18  H19
CONECT      C25    4 C24  H20  H21  H22
CONECT      N14    3 C15  C24  S02
CONECT      N18    3 C17  C19  C23
CONECT      N21    3 C20  H23  H24
CONECT      O01    1 S02
CONECT      O22    1 C19
CONECT      O26    1 S02
CONECT      S02    4 C03  N14  O01  O26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C24
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N21
CONECT      H24    1 N21
END   
HET    92W             50
HETNAM     92W 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulf
HETNAM   2 92W onyl)-1,4-diazepan-1-yl]ethan-1-one
FORMUL      92W    C18 H24 N4 O3 S1

RESIDUE   92X     53
CONECT      C10    3 C8   C12  C16
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  C18
CONECT      C17    4 C16  H2   H3   H4
CONECT      C21    3 C26  N19  C30
CONECT      C22    3 N19  O23  N24
CONECT      C26    3 C21  C27  H5
CONECT      C28    3 C27  C29  H6
CONECT      C1     4 C2   C6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   H13
CONECT      C8     3 C10  C5   O11
CONECT      O9     1 C4
CONECT      O11    1 C8
CONECT      C12    3 C10  C13  H14
CONECT      C14    3 C13  C15  N24
CONECT      C16    3 C10  C15  C17
CONECT      C18    3 C15  N19  O20
CONECT      N19    3 C21  C22  C18
CONECT      O20    1 C18
CONECT      O23    1 C22
CONECT      N24    3 C22  C14  C25
CONECT      C25    4 N24  H15  H16  H17
CONECT      C27    3 C26  C28  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C21  C29  C31
CONECT      C31    4 C30  H20  H21  H22
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 O7
CONECT      H14    1 C12
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
END   
HET    92X             53
HETNAM     92X 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidany
HETNAM   2 92X lidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
FORMUL      92X    C24 H22 N2 O5

RESIDUE   92Y     41
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C3   C9
CONECT      C10    4 O1   C9   C11  H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C15    4 C9   C12  H8   H9
CONECT      C17    4 N2   H10  H11  H12
CONECT      O1     2 C10  H13
CONECT      N2     3 C17  C16  C18
CONECT      C3     3 C4   C8   H15
CONECT      C9     4 C8   C10  C15  C14
CONECT      C11    4 C10  C12  C16  H16
CONECT      C12    4 C13  C15  C11  H17
CONECT      C14    4 C13  C9   H18  H19
CONECT      C16    4 N2   C11  H20  H21
CONECT      C18    4 N2   H22  H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 O1
CONECT      H15    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
END   
HET    92Y             41
HETNAM     92Y (1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo
HETNAM   2 92Y [2.2.1]heptan-2-ol
FORMUL      92Y    C16 H23 N1 O1

RESIDUE   92Z     14
CONECT      O      1 C4
CONECT      C4     3 O    C    N1
CONECT      C      3 C4   N    C1
CONECT      N      3 C    H1   H2
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   H3
CONECT      C2     4 C3   C1   H4   H5
CONECT      C1     3 C    C2   H6
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C1
END   
HET    92Z             14
HETNAM     92Z 5-azanyl-3~{H}-pyridin-6-one
FORMUL      92Z    C5 H6 N2 O1

RESIDUE   930     56
CONECT      F2     1 C21
CONECT      C21    3 F2   C15  C24
CONECT      C15    3 C21  C22  N2
CONECT      C22    3 C15  C26  H22
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  C24
CONECT      C28    4 C27  C7   N4   H28
CONECT      C7     4 C28  C11 H71C H72C
CONECT      C11    4 C7   C8  H111 H112
CONECT      C8     4 C11  N4  H81C H82C
CONECT      N4     3 C28  C8   H4
CONECT      C24    3 C21  C27  H24
CONECT      N2     3 C15  C50  C14
CONECT      C50    3 N2   O3   C12
CONECT      O3     1 C50
CONECT      C12    4 C50  C13  N1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      N1     3 C12  S1   H1
CONECT      S1     4 N1   O2   O1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C6     3 S1   C16  C5
CONECT      C16    3 C6   C18  H16
CONECT      C18    3 C16  C17  H18
CONECT      C17    3 C18  C4   C9
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C9     3 C17  C1   H9
CONECT      C1     3 C9   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H4     1 N4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 N1
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    930             56
HETNAM     930 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL
HETNAM   2 930 }-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
FORMUL      930    C24 H23 Cl1 F1 N3 O3 S1

RESIDUE   931     56
CONECT      F1     1 C7
CONECT      C7     3 F1   C6   C8
CONECT      C6     3 C7   C11  H6
CONECT      C1     4 N1   C80 H11C H12C
CONECT      N1     3 C1   C28  H1
CONECT      C11    3 C6   C10  C28
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N2
CONECT      N2     3 C8   C25  C12
CONECT      C25    3 N2   O3   C14
CONECT      O3     1 C25
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C25  C13  N3   H14
CONECT      N3     3 C14  S1   H3
CONECT      S1     4 N3   O2   O1   C15
CONECT      C70    4 C80  C28 H701 H702
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C80    4 C1   C70 H801 H802
CONECT      C24    3 C15  C23  H24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C23    3 C24  C18  C22
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      C28    4 N1   C11  C70  H28
CONECT      H6     1 C6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 N1
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT      H28    1 C28
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H3     1 N3
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    931             56
HETNAM     931 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHEN
HETNAM   2 931 YL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
FORMUL      931    C24 H23 Cl1 F1 N3 O3 S1

RESIDUE   932     43
CONECT      C1     3 N2   C6   C7
CONECT      N2     3 C1   C3   C11
CONECT      C3     3 N2   C4   O26
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  S16  C19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  H17
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  N21  N24
CONECT      N21    3 C20  N22 HN21
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C20  C23
CONECT      C25    4 C18  H25 H25A H25B
CONECT      O26    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN21    1 N21
END   
HET    932             43
HETNAM     932 N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(
HETNAM   2 932 2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
FORMUL      932    C18 H17 N5 O2 S1

RESIDUE   933     43
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   N4   C10
CONECT      N4     2 C3   C6
CONECT      C5     3 N1   C6   N9
CONECT      C6     3 N4   C5   C7
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C5   C8   H3
CONECT      C10    4 C3   C11  C12  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C10  C11  H7   H8
CONECT      C13    3 C7   N14  O15
CONECT      N14    3 C13  C16  H9
CONECT      O15    1 C13
CONECT      C16    4 N14  C17  C21  H10
CONECT      C17    4 C16  C18  C19  C20
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C20    4 C17  H17  H18  H19
CONECT      C21    4 C16  H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
END   
HET    933             43
HETNAM     933 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrol
HETNAM   2 933 o[2,3-b]pyrazine-7-carboxamide
FORMUL      933    C16 H22 N4 O1

RESIDUE   934     50
CONECT      C24    3 N22  C25  C50
CONECT      C01    4 C05  H1   H2   H3
CONECT      C05    3 C01  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08  C19
CONECT      C08    4 N07  C11  H4   H5
CONECT      C11    4 C08  C14  H6   H7
CONECT      C14    4 C11  C16  N22  H8
CONECT      C16    4 C14  C19  H9   H10
CONECT      C19    4 N07  C16  H11  H12
CONECT      N22    3 C24  C14  H13
CONECT      C25    3 C24  C27  H14
CONECT      C27    3 C25  C29  H15
CONECT      C29    3 C27  C31  H16
CONECT      C31    3 C29  C32  C50
CONECT      C32    3 C31  N34  H17
CONECT      N34    2 C32  C35
CONECT      C35    3 N34  N36  N49
CONECT      N36    3 C35  C38  H18
CONECT      C38    3 N36  C39  C47
CONECT      C39    3 C38  N41  H19
CONECT      N41    2 C39  N42
CONECT      N42    3 N41  C43  C47
CONECT      C43    4 N42  H20  H21  H22
CONECT      C47    3 C38  N42  H23
CONECT      N49    2 C35  C50
CONECT      C50    3 C24  C31  N49
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 N22
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C32
CONECT      H18    1 N36
CONECT      H19    1 C39
CONECT      H20    1 C43
CONECT      H21    1 C43
CONECT      H22    1 C43
CONECT      H23    1 C47
END   
HET    934             50
HETSYN     934 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-
HETSYN   2 934 yl)amino)piperidin-1-yl)ethan-1-one
HETNAM     934 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]a
HETNAM   2 934 mino]piperidin-1-yl]ethanone
FORMUL      934    C19 H23 N7 O

RESIDUE   935     54
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C18
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  O13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C27  C28
CONECT      C18    3 C6   N19  H18
CONECT      N19    2 C18 HN19
CONECT      C20    4 C9   F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 N25  C28  H24 H24A
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 N17  C26  H27 H27A
CONECT      C28    4 N17  C24  H28 H28A
CONECT      C29    4 N25  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H18    1 C18
CONECT     HN19    1 N19
END   
HET    935             54
HETNAM     935 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trif
HETNAM   2 935 luoromethyl)phenyl}pyridin-2-yl)methanimine
FORMUL      935    C21 H25 F3 N4 O1

RESIDUE   936     42
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   O44
CONECT      N7     3 C3   C8   C12
CONECT      C8     3 N7   C9   C37
CONECT      C9     3 C4   C8   C19
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      C12    4 N7  H121 H122 H123
CONECT      C19    4 C9   O20 H191 H192
CONECT      O20    2 C19  C24
CONECT      C24    3 O20  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28  N34
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT      N34    3 C27  O35  O36
CONECT      O35    1 N34
CONECT      O36    1 N34
CONECT      C37    4 C8  H371 H372 H373
CONECT      O44    2 C6   C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    936             42
HETNAM     936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4
HETNAM   2 936 ,7-DIONE
FORMUL      936    C18 H16 N2 O6

RESIDUE   937     65
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N14
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 N3   C5   C10
CONECT      C7     4 C8   C9  H71C H72C
CONECT      C8     4 C5   C7  H81C H82C
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C6   C9   N11
CONECT      N11    3 C10  N12  C29
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C15
CONECT      N14    3 C2   C17  H14
CONECT      C15    3 C13  O16  N28
CONECT      O16    1 C15
CONECT      C17    3 N14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N32
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      N28    3 C15 H281 H282
CONECT      C29    4 N11  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      N32    3 C19  C33  C37
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  C36  C38
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    4 N32  C36 H371 H372
CONECT      C38    4 N35 H381 H382 H383
CONECT      H4     1 C4
CONECT      H14    1 N14
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    937             65
HETNAM     937 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TR
HETNAM   2 937 IFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]
HETNAM   3 937 INDAZOLE-3-CARBOXAMIDE
FORMUL      937    C24 H27 F3 N8 O3

RESIDUE   938     12
CONECT      C1     3 C    N1   H1
CONECT      C2     3 N2   N1   H2
CONECT      C3     3 CL   C    N2
CONECT      CL     1 C3
CONECT      C      3 C1   C3   N
CONECT      N      3 C    H3   H4
CONECT      N2     2 C2   C3
CONECT      N1     2 C1   C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 N
CONECT      H4     1 N
END   
HET    938             12
HETNAM     938 4-chloranylpyrimidin-5-amine
FORMUL      938    C4 H4 Cl1 N3

RESIDUE   939     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   C16  H7
CONECT      C8     3 C4   N9   C12
CONECT      N9     3 C8   C10  C27
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C8   C11  H12
CONECT      C13    3 C11  N14  O15
CONECT      N14    3 C13 H141 H142
CONECT      O15    1 C13
CONECT      C16    3 N7   C17  C21
CONECT      C17    3 C16  C18  O22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N28
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      C27    4 N9  H271 H272 H273
CONECT      N28    3 C20  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C34
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      C34    4 N31 H341 H342 H343
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    939             58
HETNAM     939 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO
HETNAM   2 939 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBO
HETNAM   3 939 XAMIDE
FORMUL      939    C22 H24 F3 N7 O2

RESIDUE   93A     38
CONECT      O21    1 S16
CONECT      S16    4 O21  O20  N17  N15
CONECT      O20    1 S16
CONECT      N17    3 S16  C18  H17
CONECT      C18    3 N17  O19  C13
CONECT      O19    1 C18
CONECT      C13    3 C18  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  H11
CONECT      N15    3 S16  C14  H15
CONECT      C14    3 C13  N15  N10
CONECT      N10    3 C11  C14  C5
CONECT      C5     4 N10  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C4     4 C5   O7   C3   H4
CONECT      O7     2 C4   HO7
CONECT      C3     4 C4   O6   C2   H3
CONECT      O6     2 C3   HO6
CONECT      C2     4 O1   C3   C5'  H2
CONECT      C5'    4 C2   O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      H17    1 N17
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    93A             38
HETNAM     93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2
HETNAM   2 93A L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN
HETNAM   3 93A -2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      93A    C9 H13 N4 O10 P1 S1

RESIDUE   93B     15
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   N1   H3   H4
CONECT      N1     3 C3   C    H5
CONECT      S      1 C
CONECT      C      3 N1   S    N
CONECT      C1     4 C2   N    H6   H7
CONECT      N      3 C    C1   H8
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N
END   
HET    93B             15
HETNAM     93B 1,3-diazinane-2-thione
FORMUL      93B    C4 H8 N2 S1

RESIDUE   93C     44
CONECT      C5     3 C6   C4   H1
CONECT      C3     3 C4   C7   N2
CONECT      C6     3 C5   C1   H2
CONECT      C1     3 C6   N2   H3
CONECT      C17    3 C18  C16  H4
CONECT      C9     3 C10  N8   H5
CONECT      C4     3 C5   C3   H6
CONECT      C13    3 N15  O14  C10
CONECT      C7     3 C3   N8   N12
CONECT      C18    3 C17  C19  H7
CONECT      O27    1 C23
CONECT      C23    3 O27  C24  N22
CONECT      C24    4 C23  C25  H8   H9
CONECT      C25    4 C24  C26  H10  H11
CONECT      C26    4 C25  N22  H12  H13
CONECT      N22    3 C23  C26  C19
CONECT      C19    3 C18  N22  C20
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C16  H15
CONECT      C16    3 C17  C21  N15
CONECT      N15    3 C13  C16  H16
CONECT      O14    1 C13
CONECT      C10    3 C9   C13  C11
CONECT      N8     2 C9   C7
CONECT      C11    3 C10  N12  H17
CONECT      N12    2 C7   C11
CONECT      N2     2 C3   C1
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C17
CONECT      H5     1 C9
CONECT      H6     1 C4
CONECT      H7     1 C18
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 N15
CONECT      H17    1 C11
END   
HET    93C             44
HETNAM     93C N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyri
HETNAM   2 93C midine-5-carboxamide
FORMUL      93C    C20 H17 N5 O2

RESIDUE   93D     35
CONECT      P      4 OP2  O5'  OP3  OP1
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  C1   H9
CONECT      O4'    2 C4'  C1'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   N5   H10
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 C1   N3   N2
CONECT      N2     3 C2   H11  H12
CONECT      N4     3 C4   H13  H14
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N4
CONECT      H14    1 N4
xxCONECT     HOP3    1 OP3
CONECT      OP1    1 P
END   
HET    93D             35
HETNAM     93D (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-
HETNAM   2 93D 5-O-phosphono-D-erythro-pentitol
FORMUL      93D    C9 H15 N4 O6 P1

RESIDUE   93E     13
CONECT      C1     3 C2   N1   H1
CONECT      C3     3 C4   C2   H2
CONECT      CL     1 C4
CONECT      C4     3 C3   CL   C
CONECT      C      3 C4   N    N1
CONECT      N      3 C    H3   H4
CONECT      C2     3 C1   C3   H5
CONECT      N1     2 C1   C
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H5     1 C2
END   
HET    93E             13
HETNAM     93E 3-chloranylpyridin-2-amine
FORMUL      93E    C5 H5 Cl1 N2

RESIDUE   93F     59
CONECT      N1     3 C4   C6   C3
CONECT      N3     3 C15  C12  C16
CONECT      C4     4 N1   C5   H2   H3
CONECT      C5     4 C4   C17  H4   H5
CONECT      C6     4 N1   C7   H6   H7
CONECT      C7     4 C6   C8   C1   H8
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C9   C11  H9
CONECT      C13    3 C8   C12  N2
CONECT      C15    4 N3   C14  H10  H11
CONECT      C17    4 C5   C18  H12  H13
CONECT      C20    3 C21  C19  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C24    4 O1   H17  H18  H19
CONECT      C1     4 C7   C2   N2   H20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 N1   C2   H23  H24
CONECT      O1     2 C24  C23
CONECT      C9     3 C8   C10  H25
CONECT      C11    3 C10  C12  H26
CONECT      C12    3 N3   C13  C11
CONECT      N2     3 C13  C1   C14
CONECT      C14    4 C15  N2   H27  H28
CONECT      C16    4 N3   H29  H30  H31
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H32
CONECT      C23    3 C22  O1   C18
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C9
CONECT      H26    1 C11
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C19
END   
HET    93F             59
HETNAM     93F (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl
HETNAM   2 93F -1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexad
HETNAM   3 93F eca-5(16),6,8-triene
FORMUL      93F    C24 H31 N3 O1

RESIDUE   93G     40
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CM7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CG     3 C2'  CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CN     3 NN   ON   CE2
CONECT      NN     3 CN   HNN HNNA
CONECT      ON     1 CN
CONECT      CZ     3 OH   CE1  CE2
CONECT      C1'    4 N9   C2'  H1' H1'A
CONECT      C2'    3 CG   C1'  O2'
CONECT      O2'    1 C2'
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CN   CZ   CD2
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HOH    1 OH
CONECT      HNN    1 NN
CONECT     HNNA    1 NN
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
END   
HET    93G             40
HETNAM     93G 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUA
HETNAM   2 93G NINE
FORMUL      93G    C15 H15 N6 O4 1+

RESIDUE   93H     42
CONECT      C10    4 C11  N09  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C17  C14  O16
CONECT      C17    3 C15  C18  H4
CONECT      C20    3 C21  C06  H5
CONECT      C21    3 C20  C03  H6
CONECT      C01    4 O02  H7   H8   H9
CONECT      C03    3 C21  C04  O02
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C20  C05  C07
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C07  N09  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    3 C13  C11  C18
CONECT      C14    3 C13  C15  O19
CONECT      C18    3 C17  C12  H18
CONECT      N09    3 C10  C08  H19
CONECT      O02    2 C01  C03
CONECT      O16    2 C15  H21
CONECT      O19    2 C14  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C18
CONECT      H19    1 N09
CONECT      H21    1 O16
CONECT      H22    1 O19
END   
HET    93H             42
HETNAM     93H 4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-d
HETNAM   2 93H iol
FORMUL      93H    C17 H21 N1 O3

RESIDUE   93I     51
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  H2
CONECT      C02    3 C27  N03  O01
CONECT      C04    3 C05  N03  N19
CONECT      C05    3 C04  C06  C15
CONECT      C06    4 C05  C14  N07  H3
CONECT      C08    3 C09  C13  N07
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C11  C09  H5
CONECT      C13    3 C12  C08  H6
CONECT      C14    4 C06  H7   H8   H9
CONECT      C15    3 C05  C16  H10
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H11  H12  H13
CONECT      C18    3 C16  N03  H14
CONECT      C20    3 C27  N19  N21
CONECT      C22    4 C23  N21  H15  H16
CONECT      C23    4 C22  O24  H17  H18
CONECT      C25    4 C26  O24  H19  H20
CONECT      C26    4 C25  N21  H21  H22
CONECT      C27    3 C02  C20  H23
CONECT      N03    3 C02  C04  C18
CONECT      N07    3 C06  C08  H25
CONECT      N19    2 C04  C20
CONECT      N21    3 C20  C22  C26
CONECT      O01    1 C02
CONECT      O24    2 C23  C25
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C06
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H25    1 N07
END   
HET    93I             51
HETNAM     93I 7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethy
HETNAM   2 93I l]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
FORMUL      93I    C21 H24 N4 O2

RESIDUE   93J     56
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  O02
CONECT      C15    3 C10  N03  C14
CONECT      C17    4 C16  H1   H2   H3
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  F01
CONECT      C24    3 C19  C23  H5
CONECT      C01    3 C02  O01  N01
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    4 C03  N02  H8   H9
CONECT      O01    1 C01
CONECT      N01    3 C01  C12  H10
CONECT      N02    3 C04  C05  C06
CONECT      C05    4 N02  H12  H13  H14
CONECT      C06    4 N02  H15  H16  H17
CONECT      N03    2 C15  C07
CONECT      C07    3 N03  C08  H18
CONECT      C08    3 C07  C09  C18
CONECT      C09    3 C10  C08  N05
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C13  N01  C11
CONECT      C14    3 C13  C15  H20
CONECT      O02    2 C13  C16
CONECT      C16    4 C17  O02  H21  H22
CONECT      C18    2 C08  N04
CONECT      N04    1 C18
CONECT      N05    3 C09  C19  H23
CONECT      C19    3 C20  C24  N05
CONECT      C23    3 C22  C24  H24
CONECT      F01    1 C22
CONECT      CL1    1 C21
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 N01
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 N05
CONECT      H24    1 C23
END   
HET    93J             56
HETNAM     93J (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-et
HETNAM   2 93J hoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
FORMUL      93J    C24 H23 Cl1 F1 N5 O2

RESIDUE   93K     20
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C1   C5   H3
CONECT      O      1 C
CONECT      C      3 C1   O    N
CONECT      N      3 C    H4   H5
CONECT      N2     3 C5   H6   H7
CONECT      N1     3 C4   H8   H9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H8     1 N1
CONECT      H9     1 N1
END   
HET    93K             20
HETNAM     93K 3,4-bis(azanyl)benzamide
FORMUL      93K    C7 H9 N3 O1

RESIDUE   93L     62
CONECT      C1     3 N2   C    N
CONECT      C2     3 N2   C5   N1
CONECT      C3     3 C12  N3   C4
CONECT      N6     3 C12  C13  C21
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 C7   N5   H3   H4
CONECT      C9     4 C10  N5   H5   H6
CONECT      C10    4 C9   C6   H7   H8
CONECT      C11    4 N5   H9   H10  H11
CONECT      C12    3 C3   N6   O
CONECT      C13    4 N6   C14  C23  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H15
CONECT      C19    3 C20  C18  H16
CONECT      C20    3 C15  C19  C21
CONECT      C21    4 N6   C20  C22  H17
CONECT      C22    4 C21  N7   H18  H19
CONECT      O1     1 C23
CONECT      C23    3 C13  O1   N7
CONECT      N7     3 C22  C23  H20
CONECT      C18    3 C19  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      O      1 C12
CONECT      N3     2 C3   N2
CONECT      N2     3 C1   C2   N3
CONECT      C      4 C1   H23  H24  H25
CONECT      C4     3 C3   C5   H26
CONECT      C5     3 C2   C4   N4
CONECT      N1     2 C2   N
CONECT      N      2 C1   N1
CONECT      N4     3 C5   C6   H27
CONECT      C6     4 C7   C10  N4   H28
CONECT      N5     3 C8   C9   C11
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 N7
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C4
CONECT      H27    1 N4
CONECT      H28    1 C6
END   
HET    93L             62
HETNAM     93L (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]
HETNAM   2 93L -[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-d
HETNAM   3 93L iazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
FORMUL      93L    C24 H28 N8 O2

RESIDUE   93M    133
CONECT      O3     1 C12
CONECT      C4     3 N1   C3   O1
CONECT      C5     4 C6   N1   H1   H2
CONECT      O4     1 C20
CONECT      C6     4 C5   C7   H3   H4
CONECT      N1     3 C4   C5   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      N2     3 C9   C10  H10
CONECT      C9     4 C8   N2   C20  H11
CONECT      O5     2 C20  H12
CONECT      C10    3 N2   C11  O2
CONECT      O6     1 C23
CONECT      C11    4 C10  N3   H13  H14
CONECT      C12    3 O3   N3   C13
CONECT      N3     3 C11  C12  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      O7     2 C24  H18
CONECT      C14    3 C13  C15  C19
CONECT      O8     2 P    C28
CONECT      C15    3 C14  C16  H19
CONECT      N4     3 C23  C22  H20
CONECT      O16    2 P2   H21
CONECT      P2     4 O16  O17  O18  O15
CONECT      O17    2 P2   H22
CONECT      O18    1 P2
CONECT      O15    2 P2   C31
CONECT      C31    4 O15  C32  C30  H23
CONECT      C32    4 C31  O19  C33  H24
CONECT      O19    2 C32  H25
CONECT      C33    4 C32  N5   O20  H26
CONECT      N5     3 C33  C38  C34
CONECT      C38    3 N5   N8   H27
CONECT      N8     2 C38  C37
CONECT      C37    3 N8   C36  C34
CONECT      C36    3 C37  N9   N7
CONECT      N9     3 C36  H28  H29
CONECT      N7     2 C36  C35
CONECT      C35    3 N7   N6   H30
CONECT      N6     2 C35  C34
CONECT      C34    3 N5   C37  N6
CONECT      O20    2 C33  C30
CONECT      C30    4 C31  O20  C29  H31
CONECT      C29    4 C30  O14  H32  H33
CONECT      O14    2 C29  P1
CONECT      P1     4 O14  O12  O13  O11
CONECT      O12    2 P1   H34
CONECT      O13    1 P1
CONECT      O11    2 P1   P
CONECT      P      4 O8   O11  O9   O10
CONECT      O9     2 P    H35
CONECT      O10    1 P
CONECT      C28    4 O8   C25  H36  H37
CONECT      C25    4 C28  C26  C27  C24
CONECT      C26    4 C25  H38  H39  H40
CONECT      C27    4 C25  H41  H42  H43
CONECT      C24    4 O7   C25  C23  H44
CONECT      C23    3 O6   N4   C24
CONECT      C22    4 N4   C21  H45  H46
CONECT      C21    4 C22  C    H47  H48
CONECT      C      3 C21  O    N
CONECT      O      1 C
CONECT      N      3 C    C1   H49
CONECT      C1     4 N    C2   H50  H51
CONECT      C2     4 C1   S    H52  H53
CONECT      S      2 C2   C3
CONECT      C3     4 C4   S    H54  H55
CONECT      O1     1 C4
CONECT      C20    3 O4   C9   O5
CONECT      O2     1 C10
CONECT      C19    3 C14  C18  H56
CONECT      C18    3 C19  C17  H57
CONECT      C17    3 C18  C16  H58
CONECT      C16    3 C15  C17  H59
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C9
CONECT      H12    1 O5
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 N3
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 O7
CONECT      H19    1 C15
CONECT      H20    1 N4
xxCONECT      H21    1 O16
xxCONECT      H22    1 O17
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 O19
CONECT      H26    1 C33
CONECT      H27    1 C38
CONECT      H28    1 N9
CONECT      H29    1 N9
CONECT      H30    1 C35
CONECT      H31    1 C30
CONECT      H32    1 C29
CONECT      H33    1 C29
xxCONECT      H34    1 O12
xxCONECT      H35    1 O9
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C24
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C21
CONECT      H48    1 C21
CONECT      H49    1 N
CONECT      H50    1 C1
CONECT      H51    1 C1
CONECT      H52    1 C2
CONECT      H53    1 C2
CONECT      H54    1 C3
CONECT      H55    1 C3
CONECT      H56    1 C19
CONECT      H57    1 C18
CONECT      H58    1 C17
CONECT      H59    1 C16
END   
HET    93M            133
HETNAM     93M (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y
HETNAM   2 93M l)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,
HETNAM   3 93M 9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenyl
HETNAM   4 93M acetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,2
HETNAM   5 93M 1-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxid
HETNAM   6 93M e (non-preferred name)
FORMUL      93M    C39 H59 N10 O21 P3 S1

RESIDUE   93N     52
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C18
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  O13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C27  C28
CONECT      C18    2 C6   N19
CONECT      N19    1 C18
CONECT      C20    4 C9   F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 N25  C28  H24 H24A
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 N17  C26  H27 H27A
CONECT      C28    4 N17  C24  H28 H28A
CONECT      C29    4 N25  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    93N             52
HETNAM     93N 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluorome
HETNAM   2 93N thyl)phenyl}pyridine-2-carbonitrile
FORMUL      93N    C21 H23 F3 N4 O1

RESIDUE   93O     62
CONECT      C1     3 C2   N    C
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N
CONECT      C6     4 C5   H1   H2   H3
CONECT      C8     4 C9   O1   H4   H5
CONECT      C9     3 C8   C10  H6
CONECT      C11    3 C16  C10  C12
CONECT      C14    3 C15  C13  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  H9
CONECT      C17    3 C3   C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  N1
CONECT      C20    3 C19  C21  H11
CONECT      O4     1 C23
CONECT      C23    3 C2   O4   O5
CONECT      O5     2 C23  C24
CONECT      C24    4 O5   C25  H12  H13
CONECT      C25    4 C24  O6   H14  H15
CONECT      O6     2 C25  C26
CONECT      C26    4 O6   H16  H17  H18
CONECT      C22    3 C17  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      N1     3 C19  O3   O2
CONECT      O3     1 N1
CONECT      O2     1 N1
CONECT      N      2 C1   C5
CONECT      C      4 C1   H21  H22  H23
CONECT      C7     3 C4   O    O1
CONECT      O      1 C7
CONECT      O1     2 C8   C7
CONECT      C10    3 C9   C11  H24
CONECT      C13    3 C14  C12  H25
CONECT      C12    3 C11  C13  H26
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C10
CONECT      H25    1 C13
CONECT      H26    1 C12
END   
HET    93O             62
HETNAM     93O 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl
HETNAM   2 93O -4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
FORMUL      93O    C27 H26 N2 O7

RESIDUE   93P    126
CONECT      C1     3 C    C2   H1
CONECT      C3     3 C4   C16  C2
CONECT      C4     4 C3   C5   H2   H3
CONECT      C5     3 C4   N    O
CONECT      C6     4 C7   N    H4   H5
CONECT      C7     3 C6   N1   O1
CONECT      C9     4 C10  C8   H6   H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C15    3 O3   O4   C8
CONECT      C16    3 C3   C17  H10
CONECT      C17    3 C16  C    H11
CONECT      CAP    4 OAP  CBP  C9P  H12
CONECT      OAP    2 CAP  H13
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP  H14  H15  H16
CONECT      CEP    4 CBP  H17  H18  H19
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      S1P    2 C2P  C12
CONECT      C2P    4 S1P  C3P  H20  H21
CONECT      C3P    4 C2P  N4P  H22  H23
CONECT      N4P    3 C3P  C5P  H24
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H25  H26
CONECT      C7P    4 C6P  N8P  H27  H28
CONECT      N8P    3 C7P  C9P  H29
CONECT      C9P    3 CAP  N8P  O9P
CONECT      O9P    1 C9P
CONECT      C1B    4 C2B  O4B  N9A  H30
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 P1A  H31
CONECT      C2A    3 N1A  N3A  H32
CONECT      C2B    4 C1B  O2B  C3B  H33
CONECT      O2A    1 P1A
CONECT      O2B    2 C2B  H34
CONECT      C3B    4 C2B  O3B  C4B  H35
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      O3B    2 P3B  C3B
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H36
CONECT      O4A    2 P2A  H37
CONECT      O4B    2 C1B  C4B
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H38  H39
CONECT      O5A    1 P2A
CONECT      O5B    2 P1A  C5B
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H40  H41
CONECT      O6A    2 P2A  CCP
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3B  H42
CONECT      C8A    3 N7A  N9A  H43
CONECT      O8A    2 P3B  H44
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      CCP    4 CBP  O6A  H45  H46
CONECT      N      3 C5   C6   H47
CONECT      C      3 C1   C17  H48
CONECT      O      1 C5
CONECT      N1     3 C7   C8   H49
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H50
CONECT      O3     1 C15
CONECT      O4     2 C15  H51
CONECT      C8     4 C9   C15  N1   H52
CONECT      C11    4 C10  C12  H53  H54
CONECT      C12    4 S1P  C11  H55  H56
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 CAP
CONECT      H13    1 OAP
CONECT      H14    1 CDP
CONECT      H15    1 CDP
CONECT      H16    1 CDP
CONECT      H17    1 CEP
CONECT      H18    1 CEP
CONECT      H19    1 CEP
CONECT      H20    1 C2P
CONECT      H21    1 C2P
CONECT      H22    1 C3P
CONECT      H23    1 C3P
CONECT      H24    1 N4P
CONECT      H25    1 C6P
CONECT      H26    1 C6P
CONECT      H27    1 C7P
CONECT      H28    1 C7P
CONECT      H29    1 N8P
CONECT      H30    1 C1B
xxCONECT      H31    1 O1A
CONECT      H32    1 C2A
CONECT      H33    1 C2B
CONECT      H34    1 O2B
CONECT      H35    1 C3B
CONECT      H36    1 C4B
xxCONECT      H37    1 O4A
CONECT      H38    1 C5B
CONECT      H39    1 C5B
CONECT      H40    1 N6A
CONECT      H41    1 N6A
xxCONECT      H42    1 O7A
CONECT      H43    1 C8A
xxCONECT      H44    1 O8A
CONECT      H45    1 CCP
CONECT      H46    1 CCP
CONECT      H47    1 N
CONECT      H48    1 C
CONECT      H49    1 N1
CONECT      H50    1 C2
CONECT      H51    1 O4
CONECT      H52    1 C8
CONECT      H53    1 C11
CONECT      H54    1 C11
CONECT      H55    1 C12
CONECT      H56    1 C12
END   
HET    93P            126
HETNAM     93P (3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y
HETNAM   2 93P l)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,
HETNAM   3 93P 9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacet
HETNAM   4 93P yl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza
HETNAM   5 93P -3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-p
HETNAM   6 93P referred name)
FORMUL      93P    C37 H56 N9 O20 P3 S1

RESIDUE   93Q     16
CONECT      C1     3 C5   C    C2
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   N    H2
CONECT      C5     3 C1   N1   N
CONECT      N1     3 C5   H3   H4
CONECT      C      4 C1   H5   H6   H7
CONECT      N      2 C4   C5
CONECT      C2     3 C1   C3   H8
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C2
END   
HET    93Q             16
HETNAM     93Q 3-methylpyridin-2-amine
FORMUL      93Q    C6 H8 N2

RESIDUE   93R     42
CONECT      O1     1 C2
CONECT      O2     1 C14
CONECT      O3     2 C14  C15
CONECT      C14    3 O2   O3   C6
CONECT      C15    4 O3   H1   H2   H3
CONECT      C6     3 C14  C5   C7
CONECT      C5     3 C6   C16  N
CONECT      C16    4 C5   H4   H5   H6
CONECT      N      2 C5   C4
CONECT      C4     3 N    C17  C3
CONECT      C17    4 C4   H7   H8   H9
CONECT      C7     3 C6   C3   C8
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 O1   C3   O
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 C11  CL   C9
CONECT      CL     1 C10
CONECT      C9     3 C8   C10  CL1
CONECT      CL1    1 C9
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C11
END   
HET    93R             42
HETNAM     93R ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridin
HETNAM   2 93R e-3,5-dicarboxylate
FORMUL      93R    C18 H17 Cl2 N1 O4

RESIDUE   93S     59
CONECT      C5     3 N17  N4   O15
CONECT      C6     3 N18  N3   O16
CONECT      C7     3 C13  C26  S1
CONECT      C8     3 C14  C25  S2
CONECT      C14    3 C8   C20  H1
CONECT      C13    3 C7   C19  H2
CONECT      C19    3 C13  C34 CL21
CONECT      C20    3 C14  C35 CL22
CONECT      C23    4 C30  C32  H3   H4
CONECT      C24    4 C31  C33  H5   H6
CONECT      C25    3 C8   C29  H7
CONECT      C26    3 C7   C28  H8
CONECT      C28    3 C26  C34  H9
CONECT      C29    3 C25  C35  H10
CONECT      C30    4 C23  N18  H11  H12
CONECT      C31    4 C24  N17  H13  H14
CONECT      C32    4 C23  O27  H15  H16
CONECT      C33    4 C24  O27  H17  H18
CONECT      C34    3 C19  C28  H19
CONECT      C35    3 C20  C29  H20
CONECT      N17    3 C5   C31  H21
CONECT      N18    3 C6   C30  H22
CONECT      N3     3 C6   S2   H23
CONECT      N4     3 C5   S1   H24
CONECT      O10    1 S2
CONECT      O11    1 S2
CONECT      O12    1 S1
CONECT      O15    1 C5
CONECT      O16    1 C6
CONECT      O27    2 C32  C33
CONECT      O9     1 S1
CONECT      S1     4 C7   N4   O12  O9
CONECT      S2     4 C8   N3   O10  O11
CONECT     CL21    1 C19
CONECT     CL22    1 C20
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 N17
CONECT      H22    1 N18
CONECT      H23    1 N3
CONECT      H24    1 N4
END   
HET    93S             59
HETNAM     93S N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorob
HETNAM   2 93S enzene-1-sulfonamide)
FORMUL      93S    C20 H24 Cl2 N4 O7 S2

RESIDUE   93T     39
CONECT      CAH    3 CAF  CAS  H1
CONECT      CAF    3 CAH  CAQ  H2
CONECT      CAQ    3 CAF  BR   CAG
CONECT      BR     1 CAQ
CONECT      CAG    3 CAQ  CAI  H3
CONECT      CAI    3 CAG  CAS  H4
CONECT      CAS    3 CAH  CAI  CAT
CONECT      CAT    3 CAS  CAJ  NAN
CONECT      CAJ    3 CAT  CAV  H5
CONECT      NAN    2 CAT  NAW
CONECT      NAW    3 NAN  CAR  CAV
CONECT      CAR    3 NAW  CAB  CAU
CONECT      CAB    4 CAR  H6   H7   H8
CONECT      CAV    3 CAJ  NAW  NAM
CONECT      NAM    2 CAV  CAP
CONECT      CAP    3 NAM  CAA  CAU
CONECT      CAA    4 CAP  H9   H10  H11
CONECT      CAU    3 CAR  CAP  CAL
CONECT      CAL    4 CAU  CAK  H12  H13
CONECT      CAK    4 CAL  CAO  H14  H15
CONECT      CAO    3 CAK  OAD  OAC
CONECT      OAD    1 CAO
CONECT      OAC    2 CAO  H16
CONECT      H1     1 CAH
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 OAC
END   
HET    93T             39
HETNAM     93T 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimi
HETNAM   2 93T din-6-yl]propanoic acid
FORMUL      93T    C17 H16 Br1 N3 O2

RESIDUE   93U     62
CONECT      C1     3 C2   N    C
CONECT      O1     2 C7   C8
CONECT      O2     1 N2
CONECT      C2     3 C1   C3   C24
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N
CONECT      O3     1 N2
CONECT      O4     1 C24
CONECT      O5     2 C24  C25
CONECT      C24    3 C2   O4   O5
CONECT      C25    4 O5   H1   H2   H3
CONECT      C18    3 C3   C23  C19
CONECT      C23    3 C18  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C22  C20  H6
CONECT      C20    3 C21  N2   C19
CONECT      N2     3 O2   O3   C20
CONECT      C19    3 C18  C20  H7
CONECT      C6     4 C5   H8   H9   H10
CONECT      N      2 C1   C5
CONECT      C      4 C1   H11  H12  H13
CONECT      C7     3 O1   C4   O
CONECT      O      1 C7
CONECT      C8     4 O1   C9   H14  H15
CONECT      C9     4 C8   N1   H16  H17
CONECT      N1     3 C9   C10  C11
CONECT      C10    4 N1   H19  H20  H21
CONECT      C11    4 N1   C12  H22  H23
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H24
CONECT      C16    3 C17  C15  H25
CONECT      C15    3 C16  C14  H26
CONECT      C14    3 C15  C13  H27
CONECT      C13    3 C12  C14  H28
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C19
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C17
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C14
CONECT      H28    1 C13
END   
HET    93U             62
HETNAM     93U 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-n
HETNAM   2 93U itrophenyl)pyridine-3,5-dicarboxylate
FORMUL      93U    C26 H27 N3 O6

RESIDUE   93V     29
CONECT      C6     3 C1   O13  O9
CONECT      C7     3 C2   O10  O14
CONECT      C8     3 C3   C11  C12
CONECT      C3     3 C8   C1   O5
CONECT      C2     3 C7   C1   C4
CONECT      C1     3 C6   C3   C2
CONECT      C4     3 C2   O5   H1
CONECT      C11    3 C8   C17  H2
CONECT      C15    3 C16  C17  O18
CONECT      C12    3 C8   C16  H3
CONECT      C16    3 C15  C12  H4
CONECT      C17    3 C11  C15  H5
CONECT      C19    4 O18  H6   H7   H8
CONECT      O10    1 C7
CONECT      O13    2 C6   H9
CONECT      O14    2 C7   H10
CONECT      O18    2 C15  C19
CONECT      O5     2 C3   C4
CONECT      O9     1 C6
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 O13
CONECT      H10    1 O14
END   
HET    93V             29
HETNAM     93V 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
FORMUL      93V    C13 H10 O6

RESIDUE   93W     45
CONECT      C24    3 C20  N23  H1
CONECT      C19    4 C20  C15  H2   H3
CONECT      C20    3 C24  C19  C21
CONECT      C21    3 C20  C22  C28
CONECT      C16    3 C15  O17  O18
CONECT      O11    2 C10  H4
CONECT      C12    3 C09  O13  N14
CONECT      C10    3 O11  C04  C09
CONECT      C01    3 C02  C06  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H8
CONECT      C07    3 C05  N08  CL1
CONECT      N08    2 C07  C09
CONECT      C09    3 C12  C10  N08
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H9
CONECT      C15    4 C19  C16  N14  H10
CONECT      O17    2 C16  H11
CONECT      O18    1 C16
CONECT      C22    3 C21  N23  C25
CONECT      N23    3 C24  C22  H12
CONECT      C25    3 C22  C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C21  C27  H16
CONECT      CL1    1 C07
CONECT      H1     1 C24
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 O11
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C06
CONECT      H9     1 N14
CONECT      H10    1 C15
CONECT      H11    1 O17
CONECT      H12    1 N23
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
END   
HET    93W             45
HETNAM     93W (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)car
HETNAM   2 93W bonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
FORMUL      93W    C21 H16 Cl1 N3 O4

RESIDUE   93X     51
CONECT      C29    4 O50  C3   H1   H2
CONECT      O50    2 C29  H3
CONECT      C3     4 C29  C4   C2   H4
CONECT      C4     3 C3   O5   N1
CONECT      O5     1 C4
CONECT      N1     3 C4   C6   C2
CONECT      C6     3 N1   C11  C7
CONECT      C11    3 C6   C10  H7
CONECT      C10    3 C11  O23  C9
CONECT      O23    2 C10  C24
CONECT      C24    4 O23  H8   H9   H10
CONECT      C9     3 C10  O21  C8
CONECT      O21    2 C9   C22
CONECT      C22    4 O21  H11  H12  H13
CONECT      C8     3 C9   O25  C7
CONECT      O25    2 C8   C26
CONECT      C26    4 O25  H14  H15  H16
CONECT      C7     3 C6   C8   H17
CONECT      C2     4 C3   N1   C12  H18
CONECT      C12    3 C2   C17  C13
CONECT      C17    3 C12  C16  H19
CONECT      C16    3 C17  O18  C15
CONECT      O18    2 C16  H20
CONECT      C15    3 C16  O19  C14
CONECT      O19    2 C15  C20
CONECT      C20    4 O19  H21  H22  H23
CONECT      C14    3 C15  C13  H24
CONECT      C13    3 C12  C14  H25
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 O50
CONECT      H4     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C7
CONECT      H18    1 C2
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C14
CONECT      H25    1 C13
END   
HET    93X             51
HETNAM     93X (3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl
HETNAM   2 93X -phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
FORMUL      93X    C20 H23 N1 O7

RESIDUE   93Y     58
CONECT      C5     3 N17  N4   O15
CONECT      C6     3 N18  N3   O16
CONECT      C7     3 C13  C23  S1
CONECT      C8     3 C14  C24  S2
CONECT      C14    3 C8   C20  H1
CONECT      C13    3 C7   C19  H2
CONECT      C19    3 C13  C29 CL21
CONECT      C20    3 C14  C30 CL22
CONECT      C23    3 C7   C25  H3
CONECT      C24    3 C8   C26  H4
CONECT      C25    3 C23  C29  H5
CONECT      C26    3 C24  C30  H6
CONECT      C27    4 C32  N18  H7   H8
CONECT      C28    4 C31  N17  H9   H10
CONECT      C29    3 C19  C25  H11
CONECT      C30    3 C20  C26  H12
CONECT      C31    4 C28  C33  H13  H14
CONECT      C32    4 C27  C34  H15  H16
CONECT      C33    4 C31  C34  H17  H18
CONECT      C34    4 C32  C33  H19  H20
CONECT      N17    3 C5   C28  H21
CONECT      N18    3 C6   C27  H22
CONECT      N3     3 C6   S2   H23
CONECT      N4     3 C5   S1   H24
CONECT      O10    1 S2
CONECT      O11    1 S2
CONECT      O12    1 S1
CONECT      O15    1 C5
CONECT      O16    1 C6
CONECT      O9     1 S1
CONECT      S1     4 C7   N4   O12  O9
CONECT      S2     4 C8   N3   O10  O11
CONECT     CL21    1 C19
CONECT     CL22    1 C20
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 N17
CONECT      H22    1 N18
CONECT      H23    1 N3
CONECT      H24    1 N4
END   
HET    93Y             58
HETNAM     93Y N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-
HETNAM   2 93Y sulfonamide)
FORMUL      93Y    C20 H24 Cl2 N4 O6 S2

RESIDUE   93Z     31
CONECT      C4     4 C5   C3   O10  H1
CONECT      C5     4 C4   C6   C8   H2
CONECT      C6     4 C5   C1   O7   H3
CONECT      C3     4 C4   C2   O11  H4
CONECT      C2     4 C3   C1   O12  H5
CONECT      C1     4 C6   C2   H6   O1
CONECT      C8     4 C5   O9   H8   H9
CONECT      O7     2 C6   S13
CONECT      O9     2 C8   H10
CONECT      O10    2 C4   H11
CONECT      O11    2 C3   H12
CONECT      O12    2 C2   H13
CONECT      S13    4 O7   O14  O15  O16
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      O16    2 S13  H7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 O9
CONECT      H11    1 O10
CONECT      H12    1 O11
CONECT      H13    1 O12
CONECT      O1     2 C1   H14
CONECT      H7     1 O16
CONECT      H14    1 O1
END   
HET    93Z             31
HETNAM     93Z [(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,
HETNAM   2 93Z 5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
FORMUL      93Z    C7 H14 O9 S1

RESIDUE   940     78
CONECT      O6     1 S
CONECT      S      4 O6   O5   C31  N2
CONECT      O5     1 S
CONECT      C31    4 S    H1   H2   H3
CONECT      N2     3 S    C30  H4
CONECT      C30    3 N2   C28  C9
CONECT      C28    3 C30  C29  C21
CONECT      C29    4 C28  H5   H6   H7
CONECT      C9     3 C30  C5   C10
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C3   C1   C7
CONECT      C1     4 C2   H10  H11  H12
CONECT      C7     3 C2   C8   C6
CONECT      C8     4 C7   H13  H14  H15
CONECT      C6     3 C5   C7   H16
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10  H17  H18  H19
CONECT      C12    3 C10  C21  C13
CONECT      C21    3 C28  C12  C22
CONECT      C22    4 C21  O2   C27  H20
CONECT      O2     2 C22  C23
CONECT      C23    4 O2   C26  C25  C24
CONECT      C26    4 C23  H21  H22  H23
CONECT      C25    4 C23  H24  H25  H26
CONECT      C24    4 C23  H27  H28  H29
CONECT      C27    3 C22  O4   O3
CONECT      O4     1 C27
CONECT      O3     2 C27  H30
CONECT      C13    3 C12  C20  C14
CONECT      C20    3 C13  C19  H31
CONECT      C19    3 C20  C16  H32
CONECT      C16    3 C19  C15  O1
CONECT      C15    3 C16  C14  N1
CONECT      C14    3 C13  C15  H33
CONECT      O1     2 C16  C17
CONECT      C17    4 O1   C18  H34  H35
CONECT      C18    4 C17  N1   H36  H37
CONECT      N1     3 C15  C18  H38
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 N2
CONECT      H5     1 C29
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C6
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C22
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 O3
CONECT      H31    1 C20
CONECT      H32    1 C19
CONECT      H33    1 C14
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 N1
END   
HET    940             78
HETNAM     940 (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-d
HETNAM   2 940 imethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phen
HETNAM   3 940 yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
FORMUL      940    C31 H38 N2 O6 S1

RESIDUE   941     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 N1   C11  C7   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   O9
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 C15  O1  H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      O9     2 C10  C41
CONECT      C8     4 C16  C24  O2   H8
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      C16    3 C8   O3   O5
CONECT      C24    3 C8   O6   O7
CONECT      O6     2 C24  HO6
CONECT      O7     1 C24
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      O13    2 C36  H13
CONECT      O3     1 C16
CONECT      O5     2 C16  HO5
CONECT      O2     2 C2   C8
CONECT      C41    4 O9   C42  C43  C44
CONECT      C42    4 C41 H421 H422 H423
CONECT      C43    4 C41 H431 H432 H433
CONECT      C44    4 C41 H441 H442 H443
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H13    1 O13
CONECT      HO5    1 O5
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    941             79
HETSYN     941 COMPOUND 15
HETNAM     941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METH
HETNAM   2 941 OXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MA
HETNAM   3 941 LONIC ACID
FORMUL      941    C29 H36 N2 O12

RESIDUE   942     43
CONECT      CAW    4 CAX HAW1 HAW2 HAW3
CONECT      CAX    4 CAW  CAV HAX1 HAX2
CONECT      CAV    4 CAX  CAU HAV1 HAV2
CONECT      CAU    4 CAV  NAQ HAU1 HAU2
CONECT      NAQ    3 CAU  CAR  CAP
CONECT      CAR    3 NAQ  NAS  CAI
CONECT      NAS    3 CAR HAS1 HAS2
CONECT      CAP    3 NAQ  OAO  NAG
CONECT      OAO    1 CAP
CONECT      NAG    3 CAP  CAH  HAG
CONECT      CAH    3 NAG  OAA  CAI
CONECT      OAA    1 CAH
CONECT      CAI    3 CAR  CAH  NAJ
CONECT      NAJ    3 CAI  CAB  CAK
CONECT      CAB    4 NAJ HAB1 HAB2 HAB3
CONECT      OAT    1 CAK
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAD    3 CAE  CAL  HAD
CONECT      CAL    3 CAD  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAK    3 NAJ  OAT  CAN
CONECT      CAN    3 CAM  CAK  CAF
CONECT      CAF    3 CAE  CAN  HAF
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      HAG    1 NAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    942             43
HETNAM     942 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-y
HETNAM   2 942 l]-N-methyl-benzamide
FORMUL      942    C16 H20 N4 O3

RESIDUE   943     36
CONECT      C10    3 C05  C09  H1
CONECT      C12    3 C11  CL2  C14
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C14
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C11
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  N08  H4
CONECT      N08    2 C07  C09
CONECT      C09    3 C10  N08  H5
CONECT      C11    3 C12  C04  H6
CONECT      CL2    1 C12
CONECT      C14    3 C12  C02  N15
CONECT      N15    3 C14  C16  H7
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H12
CONECT      H1     1 C10
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 N15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 O24
END   
HET    943             36
HETNAM     943 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benz
HETNAM   2 943 oic acid
FORMUL      943    C18 H12 Cl2 N2 O2

RESIDUE   945     31
CONECT      C5     4 C4   C6   C7   H1
CONECT      C4     4 C5   C3   O4   H2
CONECT      C2     4 C1   C3   O2   H3
CONECT      C6     4 C5   C1   O6   H4
CONECT      C1     4 C2   C6   H5   O1
CONECT      C3     4 C4   C2   O3   H7
CONECT      C7     4 C5   O7   H8   H9
CONECT      O7     2 C7   H10
CONECT      O6     2 C6   S13
CONECT      O2     2 C2   H11
CONECT      O3     2 C3   H12
CONECT      O4     2 C4   H13
CONECT      S13    4 O6   O14  O15  O16
CONECT      O14    2 S13  H6
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 O7
CONECT      H11    1 O2
CONECT      H12    1 O3
CONECT      H13    1 O4
CONECT      O1     2 C1   H14
CONECT      H6     1 O14
CONECT      H14    1 O1
END   
HET    945             31
HETNAM     945 [(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,
HETNAM   2 945 5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
FORMUL      945    C7 H14 O9 S1

RESIDUE   946     42
CONECT      C1     3 O1   C2   C18
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C6   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C18
CONECT      C6     4 O3   C5   C7   H6
CONECT      C7     4 C6   N1   H7   H8
CONECT      C8     4 C9   N1   H9   H10
CONECT      C9     3 C8   C17  C19
CONECT      C10    3 C11  C15  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C9   C16  H16
CONECT      C18    3 C1   C5   H17
CONECT      C19    3 C9   C10  H18
CONECT      N1     3 C7   C8   H19
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N1
END   
HET    946             42
HETSYN     946 (1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amin
HETSYN   2 946 o)ethan-1-one
HETNAM     946 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-et
HETNAM   2 946 hyl]benzene-1,2-diol
FORMUL      946    C19 H19 N1 O3

RESIDUE   947     43
CONECT      C5     3 N3   N6   O17
CONECT      C8     3 C12  S4   BR2
CONECT      C9     3 C13  C18  S1
CONECT      C10    3 C11  C16  C19
CONECT      C2     3 N6   N7   S4
CONECT      C11    3 C10  C13  C21
CONECT      C13    3 C9   C11  H1
CONECT      C12    3 C8   N7   H2
CONECT      C16    3 C10  C18  H3
CONECT      C18    3 C9   C16  H4
CONECT      C19    3 C10  C22  C23
CONECT      C21    4 C11  C24  H5   H6
CONECT      C22    3 C19  C25  H7
CONECT      C23    3 C19  C26  H8
CONECT      C24    4 C21  H9   H10  H11
CONECT      C25    3 C22  C27  H12
CONECT      C26    3 C23  C27  H13
CONECT      C27    3 C25  C26  H14
CONECT      N3     3 C5   S1   H15
CONECT      N6     3 C5   C2   H16
CONECT      N7     2 C2   C12
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      O17    1 C5
CONECT      S1     4 C9   N3   O14  O15
CONECT      S4     2 C8   C2
CONECT      BR2    1 C8
CONECT      H1     1 C13
CONECT      H2     1 C12
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 N3
CONECT      H16    1 N6
END   
HET    947             43
HETNAM     947 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-bi
HETNAM   2 947 phenyl]-4-sulfonamide
FORMUL      947    C18 H16 Br1 N3 O3 S2

RESIDUE   948     25
CONECT      C1     4 C2   C7   N8   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      C7     4 C1   C5   N8   H8
CONECT      N8     3 C1   C7   H9
CONECT      O2     2 C2   H11
CONECT      O3     2 C3   H12
CONECT      O4     2 C4   H13
CONECT      O6     2 C6   H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 N8
CONECT      H11    1 O2
CONECT      H12    1 O3
CONECT      H13    1 O4
CONECT      H14    1 O6
END   
HET    948             25
HETNAM     948 (1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)
HETNAM   2 948 -7-azabicyclo[4.1.0]heptane-2,3,4-triol
FORMUL      948    C7 H13 N1 O4

RESIDUE   949     41
CONECT      C15    3 C16  C14  H1
CONECT      C16    3 C15  C17  S19
CONECT      C13    3 C14  C8   C18
CONECT      C17    3 C16  C18  H2
CONECT      C11    3 C10  C7   O12
CONECT      C10    4 C11  C24  C23  O9
CONECT      C2     3 C1   C3   H3
CONECT      C1     3 C2   C6   F25
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C2   C4   C7
CONECT      C14    3 C15  C13  H7
CONECT      C8     3 C13  C7   O9
CONECT      C7     3 C11  C3   C8
CONECT      C18    3 C13  C17  H8
CONECT      C24    4 C10  H9   H10  H11
CONECT      C23    4 C10  H12  H13  H14
CONECT      F25    1 C1
CONECT      O12    1 C11
CONECT      O9     2 C10  C8
CONECT      S19    4 C16  O21  N22  O20
CONECT      O21    1 S19
CONECT      N22    3 S19  H15  H16
CONECT      O20    1 S19
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 N22
CONECT      H16    1 N22
END   
HET    949             41
HETSYN     949 Polmacoxib
HETNAM     949 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-fura
HETNAM   2 949 n-2-yl]benzenesulfonamide
FORMUL      949    C18 H16 F1 N1 O4 S1

RESIDUE   94A     53
CONECT      O3     1 C9
CONECT      C9     3 O3   N2   O2
CONECT      N2     3 C9   C10  H1
CONECT      C10    4 N2   C11  C12  H2
CONECT      C11    4 C10  H3   H4   H5
CONECT      C12    4 C10  H6   H7   H8
CONECT      O2     2 C9   C1
CONECT      C1     4 O2   C3   C6   H9
CONECT      C3     3 C1   N5   C2
CONECT      N5     2 C3   N6
CONECT      N6     2 N5   N1
CONECT      N1     3 N6   C2   C4
CONECT      C2     3 C3   N1   C5
CONECT      C5     4 C2   C8   O1   C7
CONECT      C8     4 C5   H10  H11  H12
CONECT      O1     2 C5   H13
CONECT      C7     4 C5   C6   H14  H15
CONECT      C6     4 C1   C7   H16  H17
CONECT      C4     4 N1   C19  H18  H19
CONECT      C19    3 C4   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O25  C23
CONECT      O25    2 C22  C25
CONECT      C25    4 O25  H22  H23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C19  C23  H26
CONECT      H1     1 N2
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C1
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 O1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C23
CONECT      H26    1 C24
END   
HET    94A             53
HETNAM     94A (4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-
HETNAM   2 94A tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
FORMUL      94A    C19 H26 N4 O4

RESIDUE   94B     25
CONECT      C1     4 C2   C7   N12  H1
CONECT      C2     4 C1   C3   O3   H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      C7     4 C1   C5   N12  H8
CONECT      O6     2 C6   H9
CONECT      O4     2 C4   H10
CONECT      O2     2 C3   H11
CONECT      O3     2 C2   H12
CONECT      N12    3 C1   C7   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 O6
CONECT      H10    1 O4
CONECT      H11    1 O2
CONECT      H12    1 O3
CONECT      H13    1 N12
END   
HET    94B             25
HETNAM     94B (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)
HETNAM   2 94B -7-azabicyclo[4.1.0]heptane-2,3,4-triol
FORMUL      94B    C7 H13 N1 O4

RESIDUE   94C     48
CONECT      C25    3 C26  C24  H1
CONECT      C26    3 C25  C27  H2
CONECT      C24    3 C25  C23  H3
CONECT      C27    3 C26  C28  H4
CONECT      C19    3 C18  C20  H5
CONECT      C5     3 N4   N6   H6
CONECT      C18    3 C19  C3   C7
CONECT      C23    3 C24  C22  C28
CONECT      C22    3 C23  C2   C20
CONECT      C3     3 C18  C2   N4
CONECT      C28    3 C27  C23  F29
CONECT      C2     3 C22  C3   F1
CONECT      C20    3 C19  C22  CL
CONECT      C7     3 C18  N6   N8
CONECT      C14    4 C13  H7   H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    3 C13  N11  O15
CONECT      C9     4 C10  N8   H12  H13
CONECT      C17    4 C16  N8   H14  H15
CONECT      C10    4 C9   N11  H16  H17
CONECT      C16    4 C17  N11  H18  H19
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C9   C17
CONECT      N11    3 C12  C10  C16
CONECT      O15    1 C12
CONECT      F29    1 C28
CONECT      F1     1 C2
CONECT      CL     1 C20
CONECT      H1     1 C25
CONECT      H2     1 C26
CONECT      H3     1 C24
CONECT      H4     1 C27
CONECT      H5     1 C19
CONECT      H6     1 C5
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C16
CONECT      H19    1 C16
END   
HET    94C             48
HETNAM     94C 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazo
HETNAM   2 94C lin-4-yl]piperazin-1-yl]propan-1-one
FORMUL      94C    C21 H19 Cl1 F2 N4 O1

RESIDUE   94D     34
CONECT      C7     3 C3   C11  O8
CONECT      C9     3 C10  O8   P12
CONECT      C10    3 C9   C11  H1
CONECT      C3     3 C7   C4   N2
CONECT      C1     3 N2   N6   S5
CONECT      C4     3 C3   C13  S5
CONECT      C11    3 C7   C10  H2
CONECT      C15    4 C14  H3   H4   H5
CONECT      C14    4 C15  C13  C16  H6
CONECT      C13    4 C4   C14  H7   H8
CONECT      C16    4 C14  H9   H10  H11
CONECT      N2     2 C3   C1
CONECT      N6     3 C1   H12  H13
CONECT      O17    2 P12  H14
CONECT      O18    2 P12  H15
CONECT      O19    1 P12
CONECT      O8     2 C7   C9
CONECT      P12    4 C9   O17  O18  O19
CONECT      S5     2 C1   C4
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N6
CONECT      H13    1 N6
xxCONECT      H14    1 O17
xxCONECT      H15    1 O18
END   
HET    94D             34
HETNAM     94D {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2
HETNAM   2 94D -yl}phosphonic acid
FORMUL      94D    C11 H15 N2 O4 P1 S1

RESIDUE   94E     28
CONECT      C1     4 C6   C2   O1   H1
CONECT      C3     4 C2   C4   O3   H2
CONECT      C6     4 C1   C5   O6   H3
CONECT      C2     4 C1   C3   O2   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C6   C4   C7   H6
CONECT      C7     4 C5   O7   H7   H8
CONECT      O6     2 C6   S14
CONECT      O1     2 C1   S14
CONECT      O7     2 C7   H9
CONECT      O4     2 C4   H10
CONECT      O3     2 C3   H11
CONECT      O2     2 C2   H12
CONECT      S14    4 O6   O1   O15  O16
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 O7
CONECT      H10    1 O4
CONECT      H11    1 O3
CONECT      H12    1 O2
END   
HET    94E             28
HETNAM     94E (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydrox
HETNAM   2 94E ymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hex
HETNAM   3 94E ahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
FORMUL      94E    C7 H12 O8 S1

RESIDUE   94F     51
CONECT      C31    3 C30  C32  H1
CONECT      C30    3 C31  C29  H2
CONECT      C32    3 C31  C23  H3
CONECT      C29    3 C30  C24  H4
CONECT      C19    3 C18  C20  H5
CONECT      C5     3 N4   N6   H6
CONECT      C18    3 C19  C3   C7
CONECT      C23    3 C32  C22  C24
CONECT      C22    3 C23  C2   C20
CONECT      C24    3 C29  C23  C25
CONECT      C3     3 C18  C2   N4
CONECT      C2     3 C22  C3   F1
CONECT      C20    3 C19  C22  CL
CONECT      C7     3 C18  N6   N8
CONECT      C14    4 C13  H7   H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    3 C13  N11  O15
CONECT      C9     4 C10  N8   H12  H13
CONECT      C17    4 C16  N8   H14  H15
CONECT      C10    4 C9   N11  H16  H17
CONECT      C16    4 C17  N11  H18  H19
CONECT      C25    4 C24  F26  F27  F28
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C9   C17
CONECT      N11    3 C12  C10  C16
CONECT      O15    1 C12
CONECT      F1     1 C2
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      CL     1 C20
CONECT      H1     1 C31
CONECT      H2     1 C30
CONECT      H3     1 C32
CONECT      H4     1 C29
CONECT      H5     1 C19
CONECT      H6     1 C5
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C16
CONECT      H19    1 C16
END   
HET    94F             51
HETNAM     94F 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phe
HETNAM   2 94F nyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
FORMUL      94F    C22 H19 Cl1 F4 N4 O1

RESIDUE   94G     30
CONECT      C5     3 C9   N10  N4
CONECT      C6     3 C13  C12  S1
CONECT      C9     3 C5   C14  H1
CONECT      C3     3 N2   N4   O11
CONECT      C15    3 C17  N10  H2
CONECT      C14    3 C9   C17 BR20
CONECT      C13    3 C6   C18  H3
CONECT      C12    3 C6   C19  H4
CONECT      C16    3 C18  C19 CL21
CONECT      C17    3 C15  C14  H5
CONECT      C18    3 C13  C16  H6
CONECT      C19    3 C12  C16  H7
CONECT      N10    2 C5   C15
CONECT      N2     3 C3   S1   H8
CONECT      N4     3 C5   C3   H9
CONECT      O11    1 C3
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      S1     4 C6   N2   O7   O8
CONECT     BR20    1 C14
CONECT     CL21    1 C16
CONECT      H1     1 C9
CONECT      H2     1 C15
CONECT      H3     1 C13
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 N2
CONECT      H9     1 N4
END   
HET    94G             30
HETNAM     94G N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-su
HETNAM   2 94G lfonamide
FORMUL      94G    C12 H9 Br1 Cl1 N3 O3 S1

RESIDUE   94H     44
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C12  H5
CONECT      C6     3 C2   C15  H6
CONECT      C7     3 C3   C15  H7
CONECT      C8     3 C13  C16  H8
CONECT      C9     3 C4   N21  H9
CONECT      C10    3 C14  N22  H10
CONECT      C11    3 C13  S26  H11
CONECT      C12    3 C5   C14  C17
CONECT      C13    3 C8   C11  C14
CONECT      C14    3 C10  C12  C13
CONECT      C15    3 C6   C7   C20
CONECT      C16    3 C8   C18  S26
CONECT      C17    3 C12  N21  N22
CONECT      C18    3 C16  N23  O25
CONECT      C19    4 C20  N24  H12  H13
CONECT      C20    4 C15  C19  N23  H14
CONECT      N21    2 C9   C17
CONECT      N22    3 C10  C17  H15
CONECT      N23    3 C18  C20  H16
CONECT      N24    3 C19  H17  H18
CONECT      O25    1 C18
CONECT      S26    2 C11  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 N23
CONECT      H17    1 N24
CONECT      H18    1 N24
END   
HET    94H             44
HETNAM     94H ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo
HETNAM   2 94H [2,3-b]pyridin-3-yl)thiophene-2-carboxamide
FORMUL      94H    C20 H18 N4 O1 S1

RESIDUE   94I     47
CONECT      C5     3 N3   C8   C4
CONECT      C3     3 C4   N2   H1
CONECT      C2     3 N2   N1   H2
CONECT      C7     3 N4   C6   N9
CONECT      C14    4 C13  N5   H3   H4
CONECT      C13    4 C14  C12  H5   H20
CONECT      C12    4 C13  C11  H6   H21
CONECT      C9     4 C10  N5   H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C16    3 N6   N8   N7
CONECT      N4     2 C7   C8
CONECT      N6     3 C16  C15  H11
CONECT      N8     3 C16  H12  H13
CONECT      O1     1 C15
CONECT      C15    3 N6   O1   C6
CONECT      N7     2 C16  H14
CONECT      C6     3 C7   C15  N3
CONECT      N3     2 C5   C6
CONECT      N9     3 C7   H15  H16
CONECT      C8     3 C5   N4   N5
CONECT      C4     3 C5   C3   C1
CONECT      N2     2 C3   C2
CONECT      N1     2 C2   C1
CONECT      C1     3 C4   N1   H17
CONECT      N5     3 C14  C9   C8
CONECT      C11    4 C12  C10  H18  H19
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N6
CONECT      H12    1 N8
CONECT      H13    1 N8
CONECT      H14    1 N7
CONECT      H15    1 N9
CONECT      H16    1 N9
CONECT      H17    1 C1
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 C12
END   
HET    94I             47
HETNAM     94I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-
HETNAM   2 94I yl-pyrazine-2-carboxamide
FORMUL      94I    C16 H21 N9 O1

RESIDUE   94J     55
CONECT      C5     3 N17  N4   O15
CONECT      C6     3 N18  N3   O16
CONECT      C7     3 C13  C24  S1
CONECT      C8     3 C14  C23  S2
CONECT      C14    3 C8   C20  H1
CONECT      C13    3 C7   C19  H2
CONECT      C19    3 C13  C29 CL21
CONECT      C20    3 C14  C30 CL22
CONECT      C23    3 C8   C26  H3
CONECT      C24    3 C7   C25  H4
CONECT      C25    3 C24  C29  H5
CONECT      C26    3 C23  C30  H6
CONECT      C27    4 C31  N18  H7   H8
CONECT      C28    4 C32  N17  H9   H10
CONECT      C29    3 C19  C25  H11
CONECT      C30    3 C20  C26  H12
CONECT      C31    4 C27  C33  H13  H14
CONECT      C32    4 C28  C33  H15  H16
CONECT      C33    4 C31  C32  H17  H18
CONECT      N17    3 C5   C28  H19
CONECT      N18    3 C6   C27  H20
CONECT      N3     3 C6   S2   H21
CONECT      N4     3 C5   S1   H22
CONECT      O10    1 S2
CONECT      O11    1 S2
CONECT      O12    1 S1
CONECT      O15    1 C5
CONECT      O16    1 C6
CONECT      O9     1 S1
CONECT      S1     4 C7   N4   O12  O9
CONECT      S2     4 C8   N3   O10  O11
CONECT     CL21    1 C19
CONECT     CL22    1 C20
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 N17
CONECT      H20    1 N18
CONECT      H21    1 N3
CONECT      H22    1 N4
END   
HET    94J             55
HETNAM     94J N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1
HETNAM   2 94J -sulfonamide)
FORMUL      94J    C19 H22 Cl2 N4 O6 S2

RESIDUE   94K     44
CONECT      C16    3 C15  C17  H1
CONECT      C21    3 C22  C20  H2
CONECT      C15    3 C16  C14  H3
CONECT      C17    3 C16  C18  H4
CONECT      C22    3 C21  C23  H5
CONECT      C20    3 C21  C19  H6
CONECT      C14    3 C15  C13  H7
CONECT      C18    3 C17  C13  H8
CONECT      C23    3 C22  C24  H9
CONECT      C5     3 C6   C4   H10
CONECT      C19    3 C20  C24  C4
CONECT      C6     3 C5   C2   C7
CONECT      C13    3 C14  C18  C10
CONECT      C24    3 C23  C19  CL1
CONECT      C4     3 C5   C19  S3
CONECT      C2     3 C6   C1   S3
CONECT      C7     3 C6   N9   O8
CONECT      C1     4 C2   H11  H12  H13
CONECT      C11    4 C10  N12  H14  H15
CONECT      C10    4 C13  C11  N9   H16
CONECT      N9     3 C7   C10  H17
CONECT      N12    3 C11  H18  H19
CONECT      O8     1 C7
CONECT      S3     2 C4   C2
CONECT      CL1    1 C24
CONECT      H1     1 C16
CONECT      H2     1 C21
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C20
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 N9
CONECT      H18    1 N12
CONECT      H19    1 N12
END   
HET    94K             44
HETNAM     94K ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chloropheny
HETNAM   2 94K l)-2-methyl-thiophene-3-carboxamide
FORMUL      94K    C20 H19 Cl1 N2 O1 S1

RESIDUE   94L     53
CONECT      C10    3 C9   C12  C16
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  N18  O19
CONECT      C20    3 C24  C28  N18
CONECT      C21    3 N18  O22  N23
CONECT      C24    3 C20  C25  C29
CONECT      C26    3 C25  C27  H2
CONECT      C28    3 C20  C27  C30
CONECT      C1     4 C2   C6   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   H11
CONECT      O8     1 C4
CONECT      C9     3 C10  C5   O11
CONECT      O11    1 C9
CONECT      C12    3 C10  C13  H12
CONECT      C14    3 C13  C15  N23
CONECT      C16    3 C10  C15  H13
CONECT      N18    3 C17  C20  C21
CONECT      O19    1 C17
CONECT      O22    1 C21
CONECT      N23    3 C21  C14  C31
CONECT      C25    3 C24  C26  H14
CONECT      C27    3 C26  C28  H15
CONECT      C29    4 C24  H16  H17  H18
CONECT      C30    4 C28  H19  H20  H21
CONECT      C31    4 N23  H22  H23  H24
CONECT      H1     1 C13
CONECT      H2     1 C26
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H11    1 O7
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
END   
HET    94L             53
HETNAM     94L 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidany
HETNAM   2 94L lidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
FORMUL      94L    C24 H22 N2 O5

RESIDUE   94M     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   CL6
CONECT      CL6    1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAH
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAB    4 CAN  HAB HABA HABB
CONECT      CAC    4 CAP  HAC HACA HACB
CONECT      CAF    3 NAI  CAN  HAF
CONECT      CAH    4 N9   CAR  HAH HAHA
CONECT      NAI    2 CAF  CAR
CONECT      OAM    2 CAA  CAS
CONECT      CAN    3 CAB  CAF  CAS
CONECT      CAP    3 CAC  CAR  CAS
CONECT      CAR    3 CAH  NAI  CAP
CONECT      CAS    3 OAM  CAN  CAP
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    94M             37
HETSYN     94M BIIB021
HETNAM     94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]
HETNAM   2 94M -9H-purin-2-amine
FORMUL      94M    C14 H15 Cl N6 O

RESIDUE   94N     13
CONECT      C      3 C1   C5   H1
CONECT      O      2 C3   H2
CONECT      C1     3 C    C2   H3
CONECT      C2     3 C1   BR1  C3
CONECT      C4     3 C5   C3   BR
CONECT      C5     3 C    C4   H4
CONECT      BR1    1 C2
CONECT      C3     3 O    C2   C4
CONECT      BR     1 C4
CONECT      H1     1 C
CONECT      H2     1 O
CONECT      H3     1 C1
CONECT      H4     1 C5
END   
HET    94N             13
HETNAM     94N 2,6-bis(bromanyl)phenol
FORMUL      94N    C6 H4 Br2 O1

RESIDUE   94O     47
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P    H1
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H6
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N23  C5
CONECT      N23    2 C4   C22
CONECT      C22    3 N23  C26  C21
CONECT      C26    3 C22  C27  C25
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C25  H12
CONECT      C25    3 C26  C30  C24
CONECT      C24    3 C25  C21  O31
CONECT      C21    3 C22  C24  C20
CONECT      C20    3 C21  C5   H13
CONECT      C5     3 C4   C20  C6
CONECT      C6     3 N1   C5   H14
CONECT      O31    1 C24
CONECT      C2'    4 C1'  C3'  H17  H18
CONECT      C3'    4 C4'  C2'  O3'  H19
CONECT      O3'    2 C3'  H20
xxCONECT      H1     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C1'
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C20
CONECT      H14    1 C6
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      OP3    2 P    H2
xxCONECT      H2     1 OP3
END   
HET    94O             47
HETNAM     94O 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 94O -2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-di
HETNAM   3 94O one
FORMUL      94O    C19 H16 N3 O8 P1

RESIDUE   94Q    121
CONECT      C02    4 C03  C38  O01  H1
CONECT      C03    4 C02  C04  C05  C37
CONECT      C04    4 C03  H2   H3   H4
CONECT      C05    4 C03  O06  H5   H6
CONECT      C11    4 C12  O10  H7   H8
CONECT      C12    4 C11  C13  O16  H9
CONECT      C13    4 C12  C14  O28  H10
CONECT      C14    4 C13  C15  O27  H11
CONECT      C15    4 C14  N17  O16  H12
CONECT      C18    3 N17  N19  H13
CONECT      C20    3 C21  C25  N19
CONECT      C21    3 C20  N17  N22
CONECT      C23    3 N22  N24  H14
CONECT      C25    3 C20  N24  N26
CONECT      C37    4 C03  H15  H16  H17
CONECT      C38    3 C02  N39  O65
CONECT      C40    4 C41  N39  H18  H19
CONECT      C41    4 C40  C42  H20  H21
CONECT      C42    3 C41  N43  O64
CONECT      C44    4 C45  N43  H22  H23
CONECT      C45    4 C44  S46  H24  H25
CONECT      C47    3 C48  O63  S46
CONECT      C48    4 C47  C49  H26  H27
CONECT      C49    4 C48  C50  H28  H55
CONECT      C50    4 C49  C51  H29  H56
CONECT      C51    4 C50  C52  H30  H31
CONECT      C52    4 C51  C53  H32  H57
CONECT      C53    4 C52  C54  H33  H58
CONECT      C54    4 C53  C55  H34  H35
CONECT      C55    4 C54  C56  H36  H37
CONECT      C56    4 C55  C59  N57  N58
CONECT      C59    4 C56  C60  H38  H39
CONECT      C60    4 C59  C61  H40  H41
CONECT      C61    2 C60  C62
CONECT      C62    2 C61  H42
CONECT      N17    3 C15  C18  C21
CONECT      N19    2 C18  C20
CONECT      N22    2 C21  C23
CONECT      N24    2 C23  C25
CONECT      N26    3 C25  H43  H44
CONECT      N39    3 C38  C40  H45
CONECT      N43    3 C42  C44  H46
CONECT      N57    2 C56  N58
CONECT      N58    2 C56  N57
CONECT      O01    2 C02  H49
CONECT      O06    2 C05  P07
CONECT      O08    2 P07  P09
CONECT      O10    2 C11  P09
CONECT      O16    2 C12  C15
CONECT      O27    2 C14  H50
CONECT      O28    2 C13  P29
CONECT      O30    2 P29  H51
CONECT      O31    1 P29
CONECT      O32    2 P29  H52
CONECT      O33    1 P09
CONECT      O34    2 P09  H53
CONECT      O35    1 P07
CONECT      O36    2 P07  H54
CONECT      O63    1 C47
CONECT      O64    1 C42
CONECT      O65    1 C38
CONECT      P07    4 O06  O08  O35  O36
CONECT      P09    4 O08  O10  O33  O34
CONECT      P29    4 O28  O30  O31  O32
CONECT      S46    2 C45  C47
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H22    1 C44
CONECT      H23    1 C44
CONECT      H24    1 C45
CONECT      H25    1 C45
CONECT      H26    1 C48
CONECT      H27    1 C48
CONECT      H28    1 C49
CONECT      H29    1 C50
CONECT      H30    1 C51
CONECT      H31    1 C51
CONECT      H32    1 C52
CONECT      H33    1 C53
CONECT      H34    1 C54
CONECT      H35    1 C54
CONECT      H36    1 C55
CONECT      H37    1 C55
CONECT      H38    1 C59
CONECT      H39    1 C59
CONECT      H40    1 C60
CONECT      H41    1 C60
CONECT      H42    1 C62
CONECT      H43    1 N26
CONECT      H44    1 N26
CONECT      H45    1 N39
CONECT      H46    1 N43
CONECT      H49    1 O01
CONECT      H50    1 O27
xxCONECT      H51    1 O30
xxCONECT      H52    1 O32
xxCONECT      H53    1 O34
xxCONECT      H54    1 O36
CONECT      H55    1 C49
CONECT      H56    1 C50
CONECT      H57    1 C52
CONECT      H58    1 C53
END   
HET    94Q            121
HETSYN     94Q Myristoyl-CoA analogue X10
HETNAM     94Q ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(
HETNAM   2 94Q 6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-y
HETNAM   3 94Q l]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]o
HETNAM   4 94Q xy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamin
HETNAM   5 94Q o]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioat
HETNAM   6 94Q e
FORMUL      94Q    C35 H56 N9 O17 P3 S1

RESIDUE   94R     75
CONECT      C1     4 C2   C10  H1   H2
CONECT      O1     2 C3   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 O1   C2   C4   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C1   C5   C19  C9
CONECT      C19    4 C10  H9   H10  H11
CONECT      C9     4 C10  C11  C8   H12
CONECT      C11    4 C9   C12  H13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C18  C17  C14
CONECT      C18    4 C13  H17  H18  H19
CONECT      C17    4 C13  C20  C16  H20
CONECT      C20    4 C17  C22  C21  H21
CONECT      C22    4 C20  C23  H22  H23
CONECT      C23    4 C22  C24  H24  H25
CONECT      C24    3 C23  C28  C25
CONECT      C28    3 C24  H26  H27
CONECT      C25    4 C24  C27  C26  H28
CONECT      C27    4 C25  H29  H30  H31
CONECT      C26    4 C25  H32  H33  H34
CONECT      C21    4 C20  H35  H36  H37
CONECT      C16    4 C17  C15  H38  H39
CONECT      C15    4 C16  C14  H40  H41
CONECT      C14    4 C13  C15  C8   H42
CONECT      C8     4 C9   C14  C7   H43
CONECT      C7     4 C8   C6   H44  H45
CONECT      C6     3 C5   C7   H46
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 C16
CONECT      H39    1 C16
CONECT      H40    1 C15
CONECT      H41    1 C15
CONECT      H42    1 C14
CONECT      H43    1 C8
CONECT      H44    1 C7
CONECT      H45    1 C7
CONECT      H46    1 C6
END   
HET    94R             75
HETSYN     94R 24-methylenecholesterol
HETNAM     94R (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
FORMUL      94R    C28 H46 O1

RESIDUE   94S     43
CONECT      C5     3 N3   N6   O16
CONECT      C8     3 C11  S4   BR2
CONECT      C9     3 C12  C18  S1
CONECT      C10    3 C15  C12  C17
CONECT      C2     3 N6   N7   S4
CONECT      C11    3 C8   N7   H1
CONECT      C15    3 C10  C19  O21
CONECT      C12    3 C9   C10  H2
CONECT      C17    4 C10  C22  H3   H4
CONECT      C18    3 C9   C19  H5
CONECT      C19    3 C15  C18  H6
CONECT      C22    4 C17  C24  C25  H7
CONECT      C23    4 O21  H8   H9   H10
CONECT      C24    4 C22  H11  H12  H13
CONECT      C25    4 C22  H14  H15  H16
CONECT      N3     3 C5   S1   H17
CONECT      N6     3 C5   C2   H18
CONECT      N7     2 C2   C11
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      O16    1 C5
CONECT      O21    2 C15  C23
CONECT      S1     4 C9   N3   O13  O14
CONECT      S4     2 C8   C2
CONECT      BR2    1 C8
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 N3
CONECT      H18    1 N6
END   
HET    94S             43
HETNAM     94S N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-
HETNAM   2 94S methylpropyl)benzene-1-sulfonamide
FORMUL      94S    C15 H18 Br1 N3 O4 S2

RESIDUE   94T     48
CONECT      C2     3 N1   O2   N3
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     3 C2   C6   C1'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      O4     1 C4
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H5
CONECT      O2'    2 C2'  H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      O5'    2 C5'  PCS
CONECT      PCS    4 O5'  OCT  OCU  OCV
CONECT      OCT    2 PCS  H12
CONECT      OCU    1 PCS
CONECT      OCV    2 PCS  PCW
CONECT      PCW    4 OCV  OCX  OCY  OCZ
CONECT      OCX    2 PCW  H13
CONECT      OCY    1 PCW
CONECT      OCZ    2 PCW  CBF
CONECT      CBF    4 OCZ  CBG  H14  H15
CONECT      CBG    4 CBF  CBH  H16  H17
CONECT      CBH    4 CBG  H18  H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N3
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 O2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
xxCONECT      H12    1 OCT
xxCONECT      H13    1 OCX
CONECT      H14    1 CBF
CONECT      H15    1 CBF
CONECT      H16    1 CBG
CONECT      H17    1 CBG
CONECT      H18    1 CBH
CONECT      H19    1 CBH
CONECT      H20    1 CBH
END   
HET    94T             48
HETNAM     94T [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)py
HETNAM   2 94T rimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxid
HETNAM   3 94T anyl-phosphoryl] propyl hydrogen phosphate
FORMUL      94T    C12 H20 N2 O12 P2

RESIDUE   94U     40
CONECT      C10    3 C08  N11  C14
CONECT      C13    3 C12  C14  S15
CONECT      C20    4 C19 H202 H201 H203
CONECT      C21    4 C22  N18 H211 H212
CONECT      C22    4 C21 H221 H223 H222
CONECT      C01    3 C02  C06  N18
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      N07    3 C04  C08 H071
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      N11    3 C10  C12 H111
CONECT      C12    3 C13  N11  N17
CONECT      C14    3 C10  C13 H141
CONECT      S15    2 C13  C16
CONECT      C16    3 S15  N17 H161
CONECT      N17    2 C12  C16
CONECT      N18    3 C21  C01  C19
CONECT      C19    4 C20  N18 H192 H191
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 N07
CONECT     H111    1 N11
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
END   
HET    94U             40
HETNAM     94U N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazo
HETNAM   2 94U le-5-carboxamide
FORMUL      94U    C16 H18 N4 O1 S1

RESIDUE   94V     27
CONECT      C5     3 C4   S1   BR6
CONECT      C10    3 N7   N9   O11
CONECT      C2     3 N3   N7   S1
CONECT      C4     3 C5   N3   H1
CONECT      C15    3 C14  C17  H2
CONECT      C14    3 C15  C16  S8
CONECT      C16    3 C14  C18 CL20
CONECT      C17    3 C15  C19  H3
CONECT      C18    3 C16  C19  H4
CONECT      C19    3 C17  C18  H5
CONECT      N3     2 C2   C4
CONECT      N7     3 C10  C2   H6
CONECT      N9     3 C10  S8   H7
CONECT      O11    1 C10
CONECT      O12    1 S8
CONECT      O13    1 S8
CONECT      S1     2 C5   C2
CONECT      S8     4 C14  N9   O12  O13
CONECT      BR6    1 C5
CONECT     CL20    1 C16
CONECT      H1     1 C4
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 N7
CONECT      H7     1 N9
END   
HET    94V             27
HETNAM     94V N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene
HETNAM   2 94V -1-sulfonamide
FORMUL      94V    C10 H7 Br1 Cl1 N3 O3 S2

RESIDUE   94W     20
CONECT      C01    3 O02  C04  C08
CONECT      O02    2 C01  C03
CONECT      C03    4 O02 H031 H032 H033
CONECT      C04    3 C01  C05  H04
CONECT      C05    3 C04  C06  S12
CONECT      C06    3 C05  C07  N09
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C01  C07  H08
CONECT      N09    2 C06  C10
CONECT      C10    3 N09  N11  S12
CONECT      N11    3 C10 H111 H112
CONECT      S12    2 C05  C10
CONECT      H04    1 C04
CONECT      H08    1 C08
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H07    1 C07
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    94W             20
HETNAM     94W 6-methoxy-1,3-benzothiazol-2-amine
FORMUL      94W    C8 H8 N2 O1 S1

RESIDUE   94X     29
CONECT      BR1    1 C02
CONECT      C02    3 BR1  C03  C05
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C07  H2
CONECT      C05    3 C02  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C04  C06  C08
CONECT      C08    4 C07  C09  H5   H6
CONECT      C09    4 C08  O10  C11  H7
CONECT      O10    2 C09  H8
CONECT      C11    3 C09  C12  H9
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13  H10
CONECT      O15    1 C13
CONECT      C16    4 C12  H11  H12  H13
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 O10
CONECT      H9     1 C11
CONECT      H10    1 O14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
END   
HET    94X             29
HETNAM     94X (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoi
HETNAM   2 94X c acid
FORMUL      94X    C12 H13 Br1 O3

RESIDUE   94Y     27
CONECT      C5     3 N3   N6   O16
CONECT      C8     3 C10  C17  S1
CONECT      C9     3 C11  S4   BR1
CONECT      C10    3 C8   C12  H1
CONECT      C2     3 N6   N7   S4
CONECT      C11    3 C9   N7   H2
CONECT      C15    3 C12  C18 CL21
CONECT      C12    3 C10  C15 CL20
CONECT      C17    3 C8   C18  H3
CONECT      C18    3 C15  C17  H4
CONECT      N3     3 C5   S1   H5
CONECT      N6     3 C5   C2   H6
CONECT      N7     2 C2   C11
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      O16    1 C5
CONECT      S1     4 C8   N3   O13  O14
CONECT      S4     2 C9   C2
CONECT      BR1    1 C9
CONECT     CL20    1 C12
CONECT     CL21    1 C15
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 N3
CONECT      H6     1 N6
END   
HET    94Y             27
HETNAM     94Y N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichloroben
HETNAM   2 94Y zene-1-sulfonamide
FORMUL      94Y    C10 H6 Br1 Cl2 N3 O3 S2

RESIDUE   94Z     52
CONECT      CAG    3 CAH  CAW  H1
CONECT      CAH    3 CAG  CAZ  H2
CONECT      CAZ    3 CAH  FBA  CAY
CONECT      FBA    1 CAZ
CONECT      CAY    3 CAZ  CAX  H3
CONECT      CAX    3 CAY  CAW  H4
CONECT      CAW    3 CAG  CAX  NAV
CONECT      NAV    3 CAW  CAF  CAU
CONECT      CAF    4 NAV  CAE  H5   H6
CONECT      CAE    4 CAF  NAS  H7   H8
CONECT      CAU    4 NAV  CAT  H9   H10
CONECT      CAT    4 CAU  NAS  H11  H12
CONECT      NAS    3 CAE  CAT  CAR
CONECT      CAR    3 NAS  OBC  CAQ
CONECT      OBC    1 CAR
CONECT      CAQ    4 CAR  CAP  H13  H14
CONECT      CAP    4 CAQ  CAO  H15  H16
CONECT      CAO    3 CAP  OAD  NAN
CONECT      OAD    1 CAO
CONECT      NAN    3 CAO  CAM  H17
CONECT      CAM    3 NAN  CAL  CAC
CONECT      CAL    3 CAM  CAK  H18
CONECT      CAC    3 CAM  CAB  H19
CONECT      CAB    3 CAC  CAA  H20
CONECT      CAA    3 CAB  CAK  H21
CONECT      CAK    3 CAL  CAA  CAJ
CONECT      CAJ    3 CAK  OAI  NBB
CONECT      OAI    1 CAJ
CONECT      NBB    3 CAJ  H22  H23
CONECT      H1     1 CAG
CONECT      H2     1 CAH
CONECT      H3     1 CAY
CONECT      H4     1 CAX
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 NAN
CONECT      H18    1 CAL
CONECT      H19    1 CAC
CONECT      H20    1 CAB
CONECT      H21    1 CAA
CONECT      H22    1 NBB
CONECT      H23    1 NBB
END   
HET    94Z             52
HETNAM     94Z 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanyliden
HETNAM   2 94Z e-butanoyl]amino]benzamide
FORMUL      94Z    C21 H23 F1 N4 O3

RESIDUE   950     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    950             44
HETSYN     950 CRA_10950
HETNAM     950 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 950 L}-6-ISOBUTOXYBENZENOLATE
FORMUL      950    C18 H19 F1 N4 O2

RESIDUE   951     37
CONECT      CAA    3 OAC  CAD  CAF
CONECT      CAB    3 CAE  CAK  CAQ
CONECT      OAC    2 CAA  CAG
CONECT      CAD    3 CAA  CAL  CAR
CONECT      CAE    3 CAB  OAM  OAO
CONECT      CAF    3 CAA  CAI  HAF
CONECT      CAG    3 OAC  CAI  CAJ
CONECT      NAH    2 CAJ  NAN
CONECT      CAI    3 CAF  CAG  HAI
CONECT      CAJ    3 CAG  NAH  HAJ
CONECT      CAK    3 CAB  NAN  CAS
CONECT      CAL    3 CAD CLAP  CAT
CONECT      OAM    2 CAE HOAM
CONECT      NAN    3 NAH  CAK HNAN
CONECT      OAO    1 CAE
CONECT     CLAP    1 CAL
CONECT      CAQ    3 CAB  CAU  HAQ
CONECT      CAR    3 CAD  CAV  HAR
CONECT      CAS    3 CAK  CAW  HAS
CONECT      CAT    3 CAL  CAX  HAT
CONECT      CAU    3 CAQ  CAW  HAU
CONECT      CAV    3 CAR  CAX  HAV
CONECT      CAW    3 CAS  CAU  HAW
CONECT      CAX    3 CAT  CAV  HAX
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HOAM    1 OAM
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    951             37
HETNAM     951 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hy
HETNAM   2 951 drazino]benzoic acid
FORMUL      951    C18 H13 Cl1 N2 O3

RESIDUE   952     54
CONECT      O2     1 C22
CONECT      C22    3 O2   C1   N2
CONECT      C1     3 C22  C    C2
CONECT      C      4 C1   H2   H1   H3
CONECT      N2     3 C22  C21  H24
CONECT      C21    3 N2   O1   N
CONECT      O1     1 C21
CONECT      N      3 C21  C2   C3
CONECT      C2     3 C1   N    H4
CONECT      C3     4 N    C7   C4   H
CONECT      C7     4 C3   N1   H12  H11
CONECT      N1     3 C7   C6   C8
CONECT      C6     4 N1   C5   H9   H10
CONECT      C5     4 C6   C4   H8   H7
CONECT      C4     4 C3   C5   H6   H5
CONECT      C8     4 N1   C9   H14  H13
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H18
CONECT      C13    3 C14  C12  H17
CONECT      C12    3 C13  C11  H16
CONECT      C11    3 C12  C10  O
CONECT      C10    3 C9   C11  H15
CONECT      O      2 C11  C15
CONECT      C15    3 O    C20  C16
CONECT      C20    3 C15  C19  H23
CONECT      C19    3 C20  C18  H22
CONECT      C18    3 C19  C17  H21
CONECT      C17    3 C18  C16  H20
CONECT      C16    3 C15  C17  H19
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H3     1 C
CONECT      H24    1 N2
CONECT      H4     1 C2
CONECT      H      1 C3
CONECT      H12    1 C7
CONECT      H11    1 C7
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H8     1 C5
CONECT      H7     1 C5
CONECT      H6     1 C4
CONECT      H5     1 C4
CONECT      H14    1 C8
CONECT      H13    1 C8
CONECT      H18    1 C14
CONECT      H17    1 C13
CONECT      H16    1 C12
CONECT      H15    1 C10
CONECT      H23    1 C20
CONECT      H22    1 C19
CONECT      H21    1 C18
CONECT      H20    1 C17
CONECT      H19    1 C16
END   
HET    952             54
HETNAM     952 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidi
HETNAM   2 952 n-3-yl]pyrimidine-2,4-dione
FORMUL      952    C23 H25 N3 O3

RESIDUE   953     37
CONECT      CL     1 C25
CONECT      C25    3 CL   C24  C16
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C18  H23
CONECT      C18    3 C23  C19  C17
CONECT      C19    4 C18  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C25  C17  C15
CONECT      C15    3 C16  N1   C11
CONECT      N1     3 C15  C2   H1
CONECT      C11    3 C15  C12  C10
CONECT      C12    3 C11  N14  O13
CONECT      N14    3 C12 H141 H142
CONECT      O13    1 C12
CONECT      C10    3 C11  C2   H10
CONECT      C2     3 N1   C10  C3
CONECT      C3     3 C2   C9   N4
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   N4   N6
CONECT      N4     2 C3   C5
CONECT      N6     3 C5  H61N H62N
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H1     1 N1
CONECT      H10    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    953             37
HETNAM     953 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethy
HETNAM   2 953 l)phenyl]-1H-pyrrole-3-carboxamide
FORMUL      953    C16 H11 Cl1 F3 N5 O1

RESIDUE   954     47
CONECT      F      1 C15
CONECT      C15    3 F    C13  C16
CONECT      C13    3 C15  C14  N5
CONECT      C14    4 C13  H1   H2   H3
CONECT      N5     2 C13  C12
CONECT      C16    3 C15  S1   N6
CONECT      S1     2 C16  C17
CONECT      C17    4 S1   H4   H5   H6
CONECT      N6     2 C16  C12
CONECT      C12    3 N5   N6   N4
CONECT      N4     3 C12  C10  C11
CONECT      C10    4 N4   C9   H7   H8
CONECT      C9     4 C10  C5   C8   H9
CONECT      O      1 C8
CONECT      N3     3 C8   C7   C6
CONECT      N2     2 C6   H10
CONECT      N1     3 C5   C6   H11
CONECT      C11    4 N4   C5   H12  H13
CONECT      C5     4 C9   N1   C11  C
CONECT      C      3 C5   C1   S
CONECT      C1     3 C    C2   H14
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C2   S    C4
CONECT      S      2 C    C3
CONECT      C4     2 C3   N
CONECT      N      1 C4
CONECT      C8     3 C9   O    N3
CONECT      C7     4 N3   H16  H17  H18
CONECT      C6     3 N3   N2   N1
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 N2
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H11    1 N1
END   
HET    954             47
HETNAM     954 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)
HETNAM   2 954 pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyr
HETNAM   3 954 rolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
FORMUL      954    C18 H18 F1 N7 O1 S2

RESIDUE   956     45
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAC  CAE  NAG
CONECT      NAG    3 CAF  CAH  CAL
CONECT      CAH    3 NAG  CAI  OAK
CONECT      CAI    3 CAH  CAJ  CAZ
CONECT      CAJ    3 CAE  CAI  NAM
CONECT      OAK    1 CAH
CONECT      CAL    4 NAG  HAL HALA HALB
CONECT      NAM    3 CAJ  CAN  CAR
CONECT      CAN    4 NAM  CAO  HAN HANA
CONECT      CAO    4 CAN  NAP  HAO HAOA
CONECT      NAP    3 CAO  CAQ  CAS
CONECT      CAQ    4 NAP  CAR  HAQ HAQA
CONECT      CAR    4 NAM  CAQ  HAR HARA
CONECT      CAS    3 NAP  OAT  CAU
CONECT      OAT    1 CAS
CONECT      CAU    3 CAS  SAV  CAY
CONECT      SAV    2 CAU  CAW
CONECT      CAW    3 SAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAU  CAX  HAY
CONECT      CAZ    2 CAI  NBA
CONECT      NBA    1 CAZ
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
END   
HET    956             45
HETNAM     956 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-
HETNAM   2 956 yl]-1,2-dihydroquinoline-3-carbonitrile
FORMUL      956    C20 H18 N4 O2 S1

RESIDUE   957     63
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N3   O19
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C20  H4
CONECT      C5     4 C4   C6   O29  H5
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C30  C31
CONECT      C9     3 C8   C10  S13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 C9   C12
CONECT      C14    4 C11  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  C18
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O19    1 C2
CONECT      C20    4 C4   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  F28
CONECT      C26    3 C21  C25  H26
CONECT      F27    1 C23
CONECT      F28    1 C25
CONECT      O29    2 C5  HO29
CONECT      C30    4 C8   C31  H30 H30A
CONECT      C31    4 C8   C30  H31 H31A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    957             63
HETNAM     957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethy
HETNAM   2 957 lpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropy
HETNAM   3 957 l]acetamide
FORMUL      957    C24 H32 F2 N2 O2 S1

RESIDUE   958     50
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   NBA
CONECT      N1     3 C6   CAY  C2
CONECT      N3     3 C4   C2   CAW
CONECT      CAV    4 CAT  H1   H2   H3
CONECT      CAT    3 CAV  CAU  CAS
CONECT      CAU    3 CAT  CAP  H4
CONECT      CAS    3 CAT  CAR  H5
CONECT      CAR    3 CAS  CAQ  H6
CONECT      CAQ    3 CAR  CAP  H7
CONECT      CAP    3 CAU  CAQ  CAN
CONECT      CAN    3 CAP  OAO  NAM
CONECT      OAO    2 CAN  CAK
CONECT      NAM    2 CAN  NAL
CONECT      NAL    2 NAM  CAK
CONECT      CAK    3 OAO  NAL  CAJ
CONECT      CAJ    4 CAK  N7   H8   H9
CONECT      N7     3 C5   C8   CAJ
CONECT      O6     1 C6
CONECT      CAY    4 N1   H10  H11  H12
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAW    4 N3   H13  H14  H15
CONECT      N9     2 C4   C8
CONECT      NBA    3 C8   CBC  CBB
CONECT      CBC    4 NBA  H16  H17  H18
CONECT      CBB    4 NBA  H19  H20  H21
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAU
CONECT      H5     1 CAS
CONECT      H6     1 CAR
CONECT      H7     1 CAQ
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAY
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CBC
CONECT      H17    1 CBC
CONECT      H18    1 CBC
CONECT      H19    1 CBB
CONECT      H20    1 CBB
CONECT      H21    1 CBB
END   
HET    958             50
HETSYN     958 TH5427
HETNAM     958 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1
HETNAM   2 958 ,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
FORMUL      958    C19 H21 N7 O3

RESIDUE   959     28
CONECT      O15    1 C13
CONECT      C13    3 O15  C16  C12
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C12    4 C13  N10  H12 H12A
CONECT      N10    3 C12  C9  HN10
CONECT      C9     3 N10  O11  O8
CONECT      O11    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C5   H7   H7A
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    959             28
HETNAM     959 benzyl (2-oxopropyl)carbamate
FORMUL      959    C11 H13 N1 O3

RESIDUE   95B     52
CONECT      OAH    2 CBA  H1
CONECT      CBA    3 OAH  CAY  CBC
CONECT      CAY    3 CBA  OAF  CAL
CONECT      OAF    2 CAY  H2
CONECT      CAL    3 CAY  CAJ  H3
CONECT      CAJ    3 CAL  CAN  H4
CONECT      CAN    3 CAJ  CBC  H5
CONECT      CBC    3 CBA  CAN  CAW
CONECT      CAW    3 CBC  OAC  N
CONECT      OAC    1 CAW
CONECT      N      3 CAW  CA   H6
CONECT      CA     4 N    C    CB   H7
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H8
CONECT      CB     4 CA   CAP  H9   H10
CONECT      CAP    4 CB   CAO  H11  H12
CONECT      CAO    4 CAP  CAQ  H13  H14
CONECT      CAQ    4 CAO  NAS  H15  H16
CONECT      NAS    3 CAQ  CAV  H17
CONECT      CAV    3 NAS  OAB  CBB
CONECT      OAB    1 CAV
CONECT      CBB    3 CAV  CAM  CAZ
CONECT      CAM    3 CBB  CAI  H18
CONECT      CAI    3 CAM  CAK  H19
CONECT      CAK    3 CAI  CAX  H20
CONECT      CAX    3 CAK  OAE  CAZ
CONECT      OAE    2 CAX  H21
CONECT      CAZ    3 CBB  CAX  OAG
CONECT      OAG    2 CAZ  H22
CONECT      H1     1 OAH
CONECT      H2     1 OAF
CONECT      H3     1 CAL
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 N
CONECT      H7     1 CA
CONECT      H8     1 O
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 NAS
CONECT      H18    1 CAM
CONECT      H19    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 OAE
CONECT      H22    1 OAG
END   
HET    95B             52
HETNAM     95B Azotochelin
FORMUL      95B    C20 H22 N2 O8

RESIDUE   95C     35
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAB    3 CAA  CAC  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  NAJ
CONECT      CAE    3 CAD  CAF  H3
CONECT      CAF    3 CAA  CAE  NAM
CONECT      CAG    3 CAA  NAI  OAH
CONECT      CAN    3 CAO  NAM  OAV
CONECT      CAO    4 CAN  CAP  H4   H5
CONECT      CAP    3 CAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  H6
CONECT      CAR    3 CAQ  CAS  H7
CONECT      CAS    3 CAR  CAT  H8
CONECT      CAT    3 CAS  CAU  H9
CONECT      CAU    3 CAP  CAT  H10
CONECT      NAI    3 CAG  H11  H12
CONECT      NAJ    3 CAD  OAK  OAL
CONECT      NAM    3 CAF  CAN  H13
CONECT      OAH    1 CAG
CONECT      OAK    1 NAJ
CONECT      OAL    1 NAJ
CONECT      OAV    1 CAN
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAE
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAS
CONECT      H9     1 CAT
CONECT      H10    1 CAU
CONECT      H11    1 NAI
CONECT      H12    1 NAI
CONECT      H13    1 NAM
END   
HET    95C             35
HETNAM     95C 4-nitro-2-[(phenylacetyl)amino]benzamide
FORMUL      95C    C15 H13 N3 O4

RESIDUE   95D     42
CONECT      C5     3 C2   N4   H1
CONECT      C7     3 N12  N11  S8
CONECT      C10    3 N11  N6   O19
CONECT      N12    2 C7   C14
CONECT      C13    3 C14  S8  BR22
CONECT      C17    3 C23  N26  O21
CONECT      C24    3 C27  C3   H2
CONECT      C28    3 C18  C27  H3
CONECT      C14    3 N12  C13  H4
CONECT      C18    3 C28  C9   O20
CONECT      C2     3 C5   C3   S1
CONECT      C23    4 C17  O20  H5   H6
CONECT      C25    4 N4   H7   H8   H9
CONECT      C27    3 C24  C28  H10
CONECT      C3     3 C24  C2   C9
CONECT      C9     3 C18  C3   N4
CONECT      N11    3 C7   C10  H11
CONECT      N26    3 C17  H12  H13
CONECT      N4     3 C5   C25  C9
CONECT      N6     3 C10  S1   H14
CONECT      O15    1 S1
CONECT      O16    1 S1
CONECT      O19    1 C10
CONECT      O20    2 C18  C23
CONECT      O21    1 C17
CONECT      S1     4 C2   N6   O15  O16
CONECT      S8     2 C7   C13
CONECT     BR22    1 C13
CONECT      H1     1 C5
CONECT      H2     1 C24
CONECT      H3     1 C28
CONECT      H4     1 C14
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 N11
CONECT      H12    1 N26
CONECT      H13    1 N26
CONECT      H14    1 N6
END   
HET    95D             42
HETNAM     95D 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-
HETNAM   2 95D 1-methyl-1H-indol-7-yl)oxy]acetamide
FORMUL      95D    C15 H14 Br1 N5 O5 S2

RESIDUE   95E     38
CONECT      C2     4 C3   O1   H1   H2
CONECT      O12    2 C11  H3
CONECT      C11    4 O12  C10  H4   H5
CONECT      C10    4 C11  C13  N9   H6
CONECT      C13    4 C10  C14  H7   H8
CONECT      C14    4 C13  H9   H10  H11
CONECT      N9     3 C10  C8   H12
CONECT      C8     4 N9   C7   H14  H15
CONECT      C7     4 C8   N6   H16  H17
CONECT      N6     3 C7   C3   H18
CONECT      C3     4 C2   N6   C4   H20
CONECT      O1     2 C2   H21
CONECT      C4     4 C3   C5   H22  H23
CONECT      C5     4 C4   H24  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 O12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 N6
CONECT      H20    1 C3
CONECT      H21    1 O1
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C5
END   
HET    95E             38
HETNAM     95E Ethambutol
FORMUL      95E    C10 H24 N2 O2

RESIDUE   95F     34
CONECT      C2     3 N3   NAP  N1
CONECT      C4     3 C5   NAG  N3
CONECT      C5     3 C4   C6   CAB
CONECT      C6     3 C5   N1   CAA
CONECT      CAH    4 CAI  NAG  H1   H2
CONECT      CAI    4 CAH  OAO  H3   H4
CONECT      OAO    2 CAI  CAN
CONECT      CAN    4 OAO  CAM  H5   H6
CONECT      CAM    4 CAN  NAG  H7   H8
CONECT      NAG    3 C4   CAH  CAM
CONECT      N3     2 C2   C4
CONECT      NAP    3 C2   H9   H10
CONECT      N1     2 C2   C6
CONECT      CAA    4 C6   H11  H12  H13
CONECT      CAB    4 C5   CAC  H14  H15
CONECT      CAC    4 CAB  H16  H17  H18
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 NAP
CONECT      H10    1 NAP
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
END   
HET    95F             34
HETNAM     95F 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
FORMUL      95F    C11 H18 N4 O1

RESIDUE   95G     38
CONECT      C5     3 C10  C11  O2
CONECT      C6     3 C3   N8   CL1
CONECT      C9     4 N4   H1   H2   H3
CONECT      C10    3 C5   C13  H4
CONECT      C3     3 C6   C1   CL7
CONECT      C1     3 C3   O2   N4
CONECT      C11    3 C5   C14  H5
CONECT      C15    3 C14  C13  S16
CONECT      C14    3 C11  C15  H6
CONECT      C13    3 C10  C15  H7
CONECT      O2     2 C5   C1
CONECT      C21    3 C22  N20  H8
CONECT      C22    3 C21  S23 BR25
CONECT      C24    3 N20  N26  S23
CONECT      C27    3 N19  N26  O28
CONECT      N19    3 C27  S16  H9
CONECT      N20    2 C21  C24
CONECT      N26    3 C24  C27  H10
CONECT      N4     3 C9   C1   N8
CONECT      N8     2 C6   N4
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      O28    1 C27
CONECT      S16    4 C15  N19  O17  O18
CONECT      S23    2 C22  C24
CONECT     BR25    1 C22
CONECT      CL1    1 C6
CONECT      CL7    1 C3
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C21
CONECT      H9     1 N19
CONECT      H10    1 N26
END   
HET    95G             38
HETNAM     95G N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichlor
HETNAM   2 95G o-1-methyl-1H-pyrazol-5-yl)oxy]benzene-1-sulfonamide
FORMUL      95G    C14 H10 Br1 Cl2 N5 O4 S2

RESIDUE   95H     49
CONECT      O17    2 C8   H1
CONECT      O14    2 C3   H2
CONECT      C5     4 C4   O6   S16  H3
CONECT      C8     4 O17  C7   C9   H4
CONECT      O10    2 C2   H5
CONECT      C4     4 C5   C3   O15  H6
CONECT      C3     4 O14  C4   C2   H7
CONECT      C2     4 O10  C3   C1   H8
CONECT      C1     4 C2   C7   O6   H9
CONECT      C12    3 C18  N13  O11
CONECT      C18    3 C12  C19  C23
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C18  C22  H13
CONECT      C25    4 S16  H14  H15  H16
CONECT      C7     4 C8   C1   N13  H17
CONECT      C9     4 C8   H18  H19  H20
CONECT      N13    3 C12  C7   H21
CONECT      N24    3 C21  O26  O27
CONECT      O11    1 C12
CONECT      O15    2 C4   H22
CONECT      O26    1 N24
CONECT      O27    1 N24
CONECT      O6     2 C5   C1
CONECT      S16    2 C5   C25
CONECT      H1     1 O17
CONECT      H2     1 O14
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 O10
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 N13
CONECT      H22    1 O15
END   
HET    95H             49
HETSYN     95H RB02
HETNAM     95H ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-
HETNAM   2 95H 6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxida
HETNAM   3 95H nyl-propy l]-4-nitro-benzamide
FORMUL      95H    C16 H22 N2 O8 S1

RESIDUE   95I     37
CONECT      C10    3 C05  C09  H1
CONECT      C13    3 C12  O14  O15
CONECT      C17    3 C16  C18  N21
CONECT      C20    3 N19  N21  H2
CONECT      C02    3 N03  N11  S01
CONECT      C04    4 C05  N03  H3   H4
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  H8
CONECT      C12    4 C13  C16  N11  H9
CONECT      C16    4 C17  C12  H10  H11
CONECT      C18    3 C17  N19  H12
CONECT      N03    3 C02  C04  H13
CONECT      N11    3 C02  C12  H14
CONECT      N19    3 C20  C18  H15
CONECT      N21    2 C17  C20
CONECT      O14    1 C13
CONECT      O15    2 C13  H17
CONECT      S01    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 N03
CONECT      H14    1 N11
CONECT      H15    1 N19
CONECT      H17    1 O15
END   
HET    95I             37
HETNAM     95I N-(benzylcarbamothioyl)-L-histidine
FORMUL      95I    C14 H16 N4 O2 S1

RESIDUE   95J     30
CONECT      C7     3 N4   N9   O21
CONECT      C8     3 C11  C15  S6
CONECT      C3     3 N10  N9   S5
CONECT      C2     3 C13  S1   S6
CONECT      C11    3 C8   C19  N14
CONECT      C15    3 C8   C13  H1
CONECT      C13    3 C2   C15  H2
CONECT      C12    3 C16  S5  BR23
CONECT      C16    3 C12  N10  H3
CONECT      C19    3 C11  C22  H4
CONECT      C22    3 C19  O20  H5
CONECT      N10    2 C3   C16
CONECT      N14    2 C11  O20
CONECT      N4     3 C7   S1   H6
CONECT      N9     3 C7   C3   H7
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      O20    2 C22  N14
CONECT      O21    1 C7
CONECT      S1     4 C2   N4   O17  O18
CONECT      S5     2 C3   C12
CONECT      S6     2 C8   C2
CONECT     BR23    1 C12
CONECT      H1     1 C15
CONECT      H2     1 C13
CONECT      H3     1 C16
CONECT      H4     1 C19
CONECT      H5     1 C22
CONECT      H6     1 N4
CONECT      H7     1 N9
END   
HET    95J             30
HETNAM     95J N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3
HETNAM   2 95J -yl)thiophene-2-sulfonamide
FORMUL      95J    C11 H7 Br1 N4 O4 S3

RESIDUE   95K     55
CONECT      BR7    1 C2
CONECT      C2     3 BR7  C3   C1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C2   C6   H4
CONECT      C8     4 C5   C9   H5   H6
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   C23  C11
CONECT      C23    4 N10  C24  H10  H11
CONECT      C24    4 C23  C26  C25  H12
CONECT      C26    4 C24  H13  H14  H15
CONECT      C25    4 C24  H16  H17  H18
CONECT      C11    4 N10  C16  C12  H19
CONECT      C16    4 C11  C15  H20  H21
CONECT      C15    4 C16  N14  H22  H23
CONECT      N14    3 C15  C13  C17
CONECT      C13    4 N14  C12  H24  H25
CONECT      C12    4 C11  C13  H26  H27
CONECT      C17    3 N14  N21  N18
CONECT      N21    3 C17  C20  H28
CONECT      C20    3 N21  N22  N19
CONECT      N22    3 C20  H29  H30
CONECT      N19    2 C20  N18
CONECT      N18    2 C17  N19
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C11
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 N21
CONECT      H29    1 N22
CONECT      H30    1 N22
END   
HET    95K             55
HETNAM     95K 1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromop
HETNAM   2 95K henyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine
FORMUL      95K    C19 H29 Br1 N6

RESIDUE   95L     25
CONECT      NAA    3 NAB  H1   H2
CONECT      NAB    3 NAA  CAD  H3
CONECT      CAD    3 NAB  OAC  CAF
CONECT      OAC    1 CAD
CONECT      CAF    3 CAD  CAL  CAG
CONECT      CAL    3 CAF  NAM  H4
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  CAO  CAH
CONECT      CAO    3 CAN  CAP  H5
CONECT      CAP    3 CAO  CAJ  H6
CONECT      CAJ    3 CAP  FAK  CAI
CONECT      FAK    1 CAJ
CONECT      CAI    3 CAJ  CAH  H7
CONECT      CAH    3 CAN  CAI  CAG
CONECT      CAG    3 CAF  CAH  NAE
CONECT      NAE    3 CAG  H8   H9
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H3     1 NAB
CONECT      H4     1 CAL
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 CAI
CONECT      H8     1 NAE
CONECT      H9     1 NAE
END   
HET    95L             25
HETNAM     95L 4-amino-6-fluoroquinoline-3-carbohydrazide
FORMUL      95L    C10 H9 F1 N4 O1

RESIDUE   95M     36
CONECT      C6     3 N4   N8   O17
CONECT      C10    3 C13  S5  BR18
CONECT      C3     3 N8   N9   S5
CONECT      C2     3 C12  S1   S7
CONECT      C11    3 C14  C19  S7
CONECT      C14    3 C11  C12  H1
CONECT      C13    3 C10  N9   H2
CONECT      C12    3 C2   C14  H3
CONECT      C19    4 C11  C20  H4   H5
CONECT      C20    4 C19  C21  C22  H6
CONECT      C21    4 C20  H7   H8   H9
CONECT      C22    4 C20  H10  H11  H12
CONECT      N4     3 C6   S1   H13
CONECT      N8     3 C6   C3   H14
CONECT      N9     2 C3   C13
CONECT      O15    1 S1
CONECT      O16    1 S1
CONECT      O17    1 C6
CONECT      S1     4 C2   N4   O15  O16
CONECT      S5     2 C10  C3
CONECT      S7     2 C2   C11
CONECT     BR18    1 C10
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 N4
CONECT      H14    1 N8
END   
HET    95M             36
HETNAM     95M N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylprop
HETNAM   2 95M yl)thiophene-2-sulfonamide
FORMUL      95M    C12 H14 Br1 N3 O3 S3

RESIDUE   95N     46
CONECT      BR7    1 C2
CONECT      C2     3 BR7  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C8     4 C5   C9   H5   H6
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   C23  C11
CONECT      C23    4 N10  H10  H11  H12
CONECT      C11    4 N10  C12  C16  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  N14  H16  H17
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H18  H19
CONECT      C16    4 C11  C15  H20  H21
CONECT      C17    3 N14  N18  N21
CONECT      N18    3 C17  N19  H22
CONECT      N19    2 N18  C20
CONECT      C20    3 N19  N21  N22
CONECT      N21    2 C17  C20
CONECT      N22    3 C20  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 N18
CONECT      H23    1 N22
CONECT      H24    1 N22
END   
HET    95N             46
HETNAM     95N 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromop
HETNAM   2 95N henyl)ethyl]-~{N}-methyl-piperidin-4-amine
FORMUL      95N    C16 H23 Br1 N6

RESIDUE   95O     45
CONECT      C1     3 N2   C    N
CONECT      C2     3 N2   C6   N1
CONECT      C3     3 C4   N2   H1
CONECT      C7     3 N4   O    C4
CONECT      C8     4 C9   C18  N4   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  C17  N4   H9
CONECT      O1     1 C18
CONECT      C18    3 C8   O1   N5
CONECT      N5     3 C18  C17  H10
CONECT      C17    4 C16  N5   H11  H12
CONECT      N4     3 C7   C8   C16
CONECT      O      1 C7
CONECT      C4     3 C3   C7   C5
CONECT      N2     3 C1   C2   C3
CONECT      C      4 C1   H13  H14  H15
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C2   C5   N3
CONECT      N3     3 C6   H17  H18
CONECT      N1     2 C2   N
CONECT      N      2 C1   N1
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 N5
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C5
CONECT      H17    1 N3
CONECT      H18    1 N3
END   
HET    95O             45
HETNAM     95O (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]py
HETNAM   2 95O ridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]
HETNAM   3 95O trideca-2,4,6-trien-10-one
FORMUL      95O    C19 H18 N6 O2

RESIDUE   95P     24
CONECT      C5     3 N11  N12  S8
CONECT      C7     3 C10  S3  CL18
CONECT      C9     3 N11  N6   O17
CONECT      C10    3 C7   C4   BR1
CONECT      C2     3 C4   S1   S3
CONECT      C4     3 C10  C2   H1
CONECT      C14    3 C13  N12  H2
CONECT      C13    3 C14  S8   BR2
CONECT      N11    3 C5   C9   H3
CONECT      N12    2 C5   C14
CONECT      N6     3 C9   S1   H4
CONECT      O15    1 S1
CONECT      O16    1 S1
CONECT      O17    1 C9
CONECT      S1     4 C2   N6   O15  O16
CONECT      S3     2 C7   C2
CONECT      S8     2 C5   C13
CONECT      BR1    1 C10
CONECT      BR2    1 C13
CONECT     CL18    1 C7
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 N11
CONECT      H4     1 N6
END   
HET    95P             24
HETNAM     95P 4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlor
HETNAM   2 95P othiophene-2-sulfonamide
FORMUL      95P    C8 H4 Br2 Cl1 N3 O3 S3

RESIDUE   95Q     56
CONECT      CL7    1 C2
CONECT      C2     3 CL7  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C8     4 C5   C9   H5   H6
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   C23  C11
CONECT      C23    4 N10  C24  H10  H11
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C24  C28  H16
CONECT      C11    4 N10  C12  C16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  N14  H20  H21
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H22  H23
CONECT      C16    4 C11  C15  H24  H25
CONECT      C17    3 N14  N18  N21
CONECT      N18    3 C17  N19  H26
CONECT      N19    2 N18  C20
CONECT      C20    3 N19  N21  N22
CONECT      N21    2 C17  C20
CONECT      N22    3 C20  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 N18
CONECT      H27    1 N22
CONECT      H28    1 N22
END   
HET    95Q             56
HETNAM     95Q 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chloro
HETNAM   2 95Q phenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
FORMUL      95Q    C22 H27 Cl1 N6

RESIDUE   95R     37
CONECT      N1     3 C9   C5   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C4     3 C7   C3   C5
CONECT      C6     4 C1   C5   H5   H6
CONECT      C7     4 C4   C10  C8   H7
CONECT      C9     3 N1   C8   O2
CONECT      C10    3 C7   C11  C15
CONECT      C1     4 C2   C6   H8   H9
CONECT      C3     3 C2   C4   O1
CONECT      C5     3 N1   C4   C6
CONECT      O1     1 C3
CONECT      C8     4 C7   C9   H11  H12
CONECT      O2     1 C9
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C10  C14  O3
CONECT      O3     2 C15  C16
CONECT      C16    4 O3   H17  H18  H19
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
END   
HET    95R             37
HETNAM     95R (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,
HETNAM   2 95R 5(1H,3H)-dione
FORMUL      95R    C16 H17 N1 O3

RESIDUE   95S     37
CONECT      C7     3 N4   N9   O17
CONECT      C8     3 C2   C12  H1
CONECT      C10    3 C12  C18  S6
CONECT      C3     3 N11  N9   S5
CONECT      C2     3 C8   S1   S6
CONECT      C14    3 C13  N11  H2
CONECT      C13    3 C14  S5  BR19
CONECT      C12    3 C8   C10  C20
CONECT      C18    4 C10  C22  H3   H4
CONECT      C20    4 C12  H5   H6   H7
CONECT      C22    4 C18  O21  H8   H9
CONECT      C23    4 O21  H10  H11  H12
CONECT      N11    2 C3   C14
CONECT      N4     3 C7   S1   H13
CONECT      N9     3 C7   C3   H14
CONECT      O15    1 S1
CONECT      O16    1 S1
CONECT      O17    1 C7
CONECT      O21    2 C22  C23
CONECT      S1     4 C2   N4   O15  O16
CONECT      S5     2 C3   C13
CONECT      S6     2 C10  C2
CONECT     BR19    1 C13
CONECT      H1     1 C8
CONECT      H2     1 C14
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 N4
CONECT      H14    1 N9
END   
HET    95S             37
HETNAM     95S N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyeth
HETNAM   2 95S yl)-4-methylthiophene-2-sulfonamide
FORMUL      95S    C12 H14 Br1 N3 O4 S3

RESIDUE   95T     41
CONECT      C10    3 C20  C07  C19
CONECT      C13    3 O05  N06  C09
CONECT      C15    3 C08  C16  H1
CONECT      C17    3 O04  C14  C18
CONECT      C20    3 C10  C22  H2
CONECT      C21    3 C19  C23  H3
CONECT      C22    3 C20  C23  H4
CONECT      C24    4 O03  H5   H6   H7
CONECT      CL1    1 C23
CONECT      O02    2 C07  C09
CONECT      O03    2 C24  C16
CONECT      O04    2 C17  C25
CONECT      O05    1 C13
CONECT      N06    3 C13  C08  H8
CONECT      C07    3 C10  O02  C11
CONECT      C08    3 C15  N06  C14
CONECT      C09    3 C13  O02  C12
CONECT      C11    3 C07  C12  H9
CONECT      C12    3 C09  C11  H10
CONECT      C14    3 C17  C08  H11
CONECT      C16    3 C15  O03  C18
CONECT      C18    3 C17  C16  H12
CONECT      C19    3 C10  C21  H13
CONECT      C23    3 C21  C22  CL1
CONECT      C25    4 O04  H14  H15  H16
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 N06
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
END   
HET    95T             41
HETNAM     95T 5-(4-chlorophenyl)-~{N}-(3,5-dimethoxyphenyl)furan-2-ca
HETNAM   2 95T rboxamide
FORMUL      95T    C19 H16 Cl N O4

RESIDUE   95U     36
CONECT      O21    1 C18
CONECT      C18    3 O21  C19  N17
CONECT      C19    3 C18  C20  H1
CONECT      C20    3 C19  H2   H3
CONECT      N17    3 C18  C15  H4
CONECT      C15    3 N17  C16  C14
CONECT      C16    3 C15  C11  H5
CONECT      C11    3 C16  C12  C7
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C7     3 C11  N8   C6
CONECT      N8     2 C7   N9
CONECT      N9     3 N8   C5   H16
CONECT      C5     3 N9   C6   C4
CONECT      C6     3 C7   C5   C1
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   C10  C2
CONECT      C10    4 C3   H11  H12  H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C6   C2   H15
CONECT      H1     1 C19
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 N17
CONECT      H5     1 C16
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H10    1 C4
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 N9
END   
HET    95U             36
HETNAM     95U N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide
FORMUL      95U    C17 H15 N3 O1

RESIDUE   95V     36
CONECT      C5     3 N4   N6   S1
CONECT      C7     3 N6   N8   O11
CONECT      C10    3 C15  C19  S9
CONECT      C3     3 C2   N4   H1
CONECT      C2     3 C3   S1  BR12
CONECT      C15    3 C10  C16  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C10  C18  H5
CONECT      C20    3 C17  C24  N21
CONECT      C22    3 C25  N21  S23
CONECT      C24    3 C20  S23  H6
CONECT      C25    4 C22  H7   H8   H9
CONECT      N21    2 C20  C22
CONECT      N4     2 C5   C3
CONECT      N6     3 C5   C7   H10
CONECT      N8     3 C7   S9   H11
CONECT      O11    1 C7
CONECT      O13    1 S9
CONECT      O14    1 S9
CONECT      S1     2 C5   C2
CONECT      S23    2 C22  C24
CONECT      S9     4 C10  N8   O13  O14
CONECT     BR12    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 N6
CONECT      H11    1 N8
END   
HET    95V             36
HETNAM     95V N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3
HETNAM   2 95V -thiazol-4-yl)benzene-1-sulfonamide
FORMUL      95V    C14 H11 Br1 N4 O3 S3

RESIDUE   95W     53
CONECT      O2     1 C21
CONECT      C21    3 O2   C1   N3
CONECT      C1     3 C21  C    C2
CONECT      C      4 C1   H1   H2   H3
CONECT      N3     3 C21  C20  H
CONECT      C20    3 N3   O1   N
CONECT      O1     1 C20
CONECT      N      3 C20  C2   C3
CONECT      C2     3 C1   N    H4
CONECT      C3     4 N    C19  C4   H5
CONECT      C19    4 C3   C18  H22  H23
CONECT      C18    4 C19  N1   H21  H20
CONECT      N1     3 C18  C5   C6
CONECT      C5     4 N1   C4   H9   H8
CONECT      C4     4 C3   C5   H7   H6
CONECT      C6     4 N1   C7   H11  H10
CONECT      C7     3 C6   N2   C8
CONECT      N2     2 C7   C11
CONECT      C11    3 N2   C10  O
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C7   C9   H12
CONECT      O      2 C11  C12
CONECT      C12    3 O    C17  C13
CONECT      C17    3 C12  C16  H19
CONECT      C16    3 C17  C15  H18
CONECT      C15    3 C16  C14  H17
CONECT      C14    3 C15  C13  H16
CONECT      C13    3 C12  C14  H15
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H      1 N3
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H21    1 C18
CONECT      H20    1 C18
CONECT      H9     1 C5
CONECT      H8     1 C5
CONECT      H7     1 C4
CONECT      H6     1 C4
CONECT      H11    1 C6
CONECT      H10    1 C6
CONECT      H14    1 C10
CONECT      H13    1 C9
CONECT      H12    1 C8
CONECT      H19    1 C17
CONECT      H18    1 C16
CONECT      H17    1 C15
CONECT      H16    1 C14
CONECT      H15    1 C13
END   
HET    95W             53
HETNAM     95W 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-
HETNAM   2 95W 4-yl]pyrimidine-2,4-dione
FORMUL      95W    C22 H24 N4 O3

RESIDUE   95X     45
CONECT      C12    4 C13  C14  O01  H01
CONECT      C11    3 C10  C06  H09
CONECT      C10    3 C11  C09  H08
CONECT      C01    4 C02  H02  H04  H03
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C20
CONECT      C04    3 C03  C05  H05
CONECT      C05    3 C04  C06  H06
CONECT      C06    3 C11  C05  C07
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  H07
CONECT      C09    3 C10  C08  O01
CONECT      C13    4 C12  H12  H11  H10
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16 CL02
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  F01
CONECT      C19    3 C14  C18 CL01
CONECT      C20    3 C03  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  O02  O03
CONECT      F01    1 C18
CONECT      O01    2 C12  C09
CONECT      O02    1 C22
CONECT      O03    2 C22  H1
CONECT     CL01    1 C19
CONECT     CL02    1 C15
CONECT      H01    1 C12
CONECT      H09    1 C11
CONECT      H08    1 C10
CONECT      H02    1 C01
CONECT      H04    1 C01
CONECT      H03    1 C01
CONECT      H05    1 C04
CONECT      H06    1 C05
CONECT      H07    1 C08
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H10    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H1     1 O03
END   
HET    95X             45
HETNAM     95X (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-
HETNAM   2 95X 1-methylnaphthalen-2-yl}prop-2-enoic acid
FORMUL      95X    C22 H17 Cl2 F1 O3

RESIDUE   95Y     53
CONECT      C5     3 C14  N13  N6
CONECT      C7     3 N11  N3   O19
CONECT      C8     3 C15  N11  N6
CONECT      C9     3 C2   C12  H1
CONECT      C10    3 C12  C21  S4
CONECT      C2     3 C9   S1   S4
CONECT      C15    3 C8   C18  H2
CONECT      C14    3 C5   C18  H3
CONECT      C12    3 C9   C10  C25
CONECT      C18    3 C15  C14 BR22
CONECT      C21    4 C10  C29  H4   H5
CONECT      C23    4 C28  N13  H6   H7
CONECT      C24    4 C27  N13  H8   H9
CONECT      C25    4 C12  H10  H11  H12
CONECT      C27    4 C24  O20  H13  H14
CONECT      C28    4 C23  O20  H15  H16
CONECT      C29    4 C21  O26  H17  H18
CONECT      C30    4 O26  H19  H20  H21
CONECT      N11    3 C7   C8   H22
CONECT      N13    3 C5   C23  C24
CONECT      N3     3 C7   S1   H23
CONECT      N6     2 C5   C8
CONECT      O16    1 S1
CONECT      O17    1 S1
CONECT      O19    1 C7
CONECT      O20    2 C27  C28
CONECT      O26    2 C29  C30
CONECT      S1     4 C2   N3   O16  O17
CONECT      S4     2 C10  C2
CONECT     BR22    1 C18
CONECT      H1     1 C9
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 N11
CONECT      H23    1 N3
END   
HET    95Y             53
HETNAM     95Y N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5
HETNAM   2 95Y -(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
FORMUL      95Y    C18 H23 Br1 N4 O5 S2

RESIDUE   95Z     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    95Z             25
HETSYN     95Z alpha-D-mannosamine; 2-amino-2-deoxy-alpha-D-mannose; 2
HETSYN   2 95Z -amino-2-deoxy-D-mannose; 2-amino-2-deoxy-mannose
HETNAM     95Z 2-amino-2-deoxy-alpha-D-mannopyranose
FORMUL      95Z    C6 H13 N1 O5

RESIDUE   960     39
CONECT      C10    3 C20  C01  C23
CONECT      N12    3 C13  C11  N16
CONECT      C13    3 N12  C19  N14
CONECT      C15    3 C11  N14  H1
CONECT      C17    3 C18  N16  CL1
CONECT      C20    3 C10  N21  H2
CONECT      C24    4 N21  H3   H4   H5
CONECT      C01    3 C10  C02  C06
CONECT      C02    3 C01  N03  H6
CONECT      C04    3 C05  C07  N03
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  H7
CONECT      C07    3 C04  N08  H8
CONECT      C11    3 N12  C15  S26
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C13  C18  H10
CONECT      C23    3 C10  N22  H11
CONECT      N03    2 C02  C04
CONECT      N08    2 C07  N09
CONECT      N09    3 C05  N08  S26
CONECT      N14    2 C13  C15
CONECT      N16    2 N12  C17
CONECT      N21    3 C20  C24  N22
CONECT      N22    2 C23  N21
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      S26    4 C11  N09  O27  O28
CONECT      CL1    1 C17
CONECT      H1     1 C15
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C02
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C23
END   
HET    960             39
HETNAM     960 1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1
HETNAM   2 960 -methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
FORMUL      960    C16 H11 Cl1 N8 O2 S1

RESIDUE   961     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    961             55
HETSYN     961 BMS961
HETNAM     961 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-T
HETNAM   2 961 ETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      961    C23 H26 F1 N1 O4

RESIDUE   962     31
CONECT      O12    2 C11  H1
CONECT      C11    4 O12  C10  H2   H3
CONECT      C10    4 C11  N1   H4   H5
CONECT      N1     3 C10  C6   C2
CONECT      C6     4 N1   C7   H7   H8
CONECT      C7     4 C6   C9   O8   H9
CONECT      C9     4 C7   H10  H11  H12
CONECT      O8     2 C7   H13
CONECT      C2     4 N1   C3   H14  H15
CONECT      C3     4 C2   O4   C5   H16
CONECT      O4     2 C3   H17
CONECT      C5     4 C3   H18  H19  H20
CONECT      H1     1 O12
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O8
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 O4
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C5
END   
HET    962             31
HETNAM     962 (2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]ami
HETNAM   2 962 no]propan-2-ol
FORMUL      962    C8 H19 N1 O3

RESIDUE   963     47
CONECT      O2     2 C5   C7
CONECT      O3     1 C8
CONECT      C5     3 O2   C6   C4
CONECT      C6     3 C5   O1   C1
CONECT      C7     4 O2   H1   H2   H3
CONECT      C8     3 O3   N    C3
CONECT      C10    4 C11  C9   H4   H5
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C17  C15
CONECT      C17    4 C16  C18  N    H6
CONECT      C18    4 C17  N1   H7   H8
CONECT      O4     1 C19
CONECT      C19    3 O4   C9   N1
CONECT      C9     4 C10  C19  N    H9
CONECT      N1     3 C18  C19  H10
CONECT      C15    3 C16  C14  H11
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      N      3 C8   C17  C9
CONECT      C3     3 C8   C2   C4
CONECT      C2     3 C3   C1   H15
CONECT      C4     3 C5   C3   H16
CONECT      O1     2 C6   H17
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H18  H19  H20
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C9
CONECT      H10    1 N1
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C2
CONECT      H16    1 C4
CONECT      H17    1 O1
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    963             47
HETNAM     963 (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11
HETNAM   2 963 ,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-
HETNAM   3 963 one
FORMUL      963    C20 H20 N2 O5

RESIDUE   964     58
CONECT      O31    1 C29
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   N4   O3
CONECT      N4     3 C2   C5   H4
CONECT      O3     1 C2
CONECT      C29    3 O31  O30  C24
CONECT      O30    2 C29  H30
CONECT      C24    3 C29  N25  C22
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  C22
CONECT      C22    3 C24  N28  C21
CONECT      C21    3 C22  O23  N20
CONECT      O23    1 C21
CONECT      N20    3 C21  C17  H20
CONECT      C17    4 N20  C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C13 H191 H192
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C13 H151 H152
CONECT      C13    4 C19  C15  C12  H13
CONECT      C12    3 C13  O14  N11
CONECT      O14    1 C12
CONECT      N11    3 C12  C10  H11
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  S8   H91  H92
CONECT      S7     2 C6   S8
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 S7   C5   H61  H62
CONECT      S8     2 C9   S7
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 N4
CONECT      H30    1 O30
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H20    1 N20
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H11    1 N11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    964             58
HETSYN     964 SP7343-SP7964
HETNAM     964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYL
HETNAM   2 964 CARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC A
HETNAM   3 964 CID
FORMUL      964    C19 H27 N5 O5 S2

RESIDUE   965     72
CONECT      O37    2 C35  H37
CONECT      C35    3 O37  O36  C34
CONECT      O36    1 C35
CONECT      C34    4 C35  C32 H341 H342
CONECT      C32    3 C34  C31  C33
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  O27  C33
CONECT      O27    2 C28  C26
CONECT      C26    4 O27  C25 H261 H262
CONECT      C25    4 C26  C17 H251 H252
CONECT      C17    4 C25  N09 H171 H172
CONECT      N09    3 C17  C16  C08
CONECT      C16    4 N09  C18 H161 H162
CONECT      C18    3 C16  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  C39
CONECT      C19    3 C18  C20  CL4
CONECT      CL4    1 C19
CONECT      C39    4 C20  F41  F40  F42
CONECT      F41    1 C39
CONECT      F40    1 C39
CONECT      F42    1 C39
CONECT      C08    4 N09  C07 H081 H082
CONECT      C07    4 C08  C01  C10  H07
CONECT      C01    3 C07  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C10    3 C07  C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12 H111
CONECT      C33    3 C32  C28  H33
CONECT      H37    1 O37
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H07    1 C07
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT      H33    1 C33
END   
HET    965             72
HETNAM     965 [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny
HETNAM   2 965 lethyl)amino}propoxy)phenyl]acetic acid
FORMUL      965    C33 H31 Cl1 F3 N1 O3

RESIDUE   966     94
CONECT      C10    4 C01  C18  O03  H1
CONECT      C13    4 C21  C06  C11  H2
CONECT      C15    4 C09  N01  H3   H4
CONECT      C17    4 C09  C18  H5   H6
CONECT      C20    4 C24  N01  H7   H8
CONECT      C21    3 C13  C25  O07
CONECT      C22    3 C28  O01  O08
CONECT      C24    4 C20  H9   H10  H11
CONECT      C26    4 O03  H12  H13  H14
CONECT      C28    4 C22  H15  H16  H17
CONECT      C01    4 C10  C02  C03  C04
CONECT      C02    4 C01  C06  C12  H18
CONECT      C03    4 C01  C08  C09  H19
CONECT      C04    4 C01  C05  N01  H20
CONECT      C05    4 C04  C07  C08  H21
CONECT      C06    4 C13  C02  C07  H22
CONECT      C07    4 C05  C06  C14  O01
CONECT      C08    4 C03  C05  O02  H23
CONECT      C09    4 C15  C17  C03  C19
CONECT      C11    4 C13  C12  C16  O04
CONECT      C12    4 C02  C11  H24  H25
CONECT      C14    4 C07  C16  H26  H27
CONECT      C16    4 C11  C14  O05  H28
CONECT      C18    4 C10  C17  H29  H30
CONECT      C19    4 C09  O06  H31  H32
CONECT      C23    4 O02  H33  H34  H35
CONECT      C25    3 C21  C30  C31
CONECT      C27    4 O05  H36  H37  H38
CONECT      C29    4 O06  H39  H40  H41
CONECT      C30    3 C25  C32  H42
CONECT      C31    3 C25  C33  H43
CONECT      C32    3 C30  C34  H44
CONECT      C33    3 C31  C34  H45
CONECT      C34    3 C32  C33  O09
CONECT      C35    4 O09  H46  H47  H48
CONECT      N01    3 C15  C20  C04
CONECT      O01    2 C22  C07
CONECT      O02    2 C08  C23
CONECT      O03    2 C10  C26
CONECT      O04    2 C11  H50
CONECT      O05    2 C16  C27
CONECT      O06    2 C19  C29
CONECT      O07    1 C21
CONECT      O08    1 C22
CONECT      O09    2 C34  C35
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C04
CONECT      H21    1 C05
CONECT      H22    1 C06
CONECT      H23    1 C08
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 C30
CONECT      H43    1 C31
CONECT      H44    1 C32
CONECT      H45    1 C33
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 C35
CONECT      H50    1 O04
END   
HET    966             94
HETSYN     966 Bulleyaconitine A
HETNAM     966 [(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-h
HETNAM   2 966 ydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(meth
HETNAM   3 966 oxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17
HETNAM   4 966 ]nonadecan-8-yl] acetate
FORMUL      966    C35 H49 N1 O9

RESIDUE   967     30
CONECT      N3     3 C6   S1   H1
CONECT      C4     3 N10  N9   S5
CONECT      C6     3 N3   N9   O17
CONECT      C7     3 C2   S12  H2
CONECT      C8     3 C16  C19  C2
CONECT      C13    3 C11  N10  H3
CONECT      C20    3 C22  C16  H4
CONECT      C21    3 C22  C19  H5
CONECT      C22    3 C20  C21  H6
CONECT      C11    3 C13  S5  BR18
CONECT      C16    3 C8   C20  S12
CONECT      C19    3 C8   C21  H7
CONECT      C2     3 C7   C8   S1
CONECT      N10    2 C4   C13
CONECT      N9     3 C4   C6   H8
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      O17    1 C6
CONECT      S1     4 N3   C2   O14  O15
CONECT      S12    2 C7   C16
CONECT      S5     2 C4   C11
CONECT     BR18    1 C11
CONECT      H1     1 N3
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C19
CONECT      H8     1 N9
END   
HET    967             30
HETNAM     967 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophen
HETNAM   2 967 e-3-sulfonamide
FORMUL      967    C12 H8 Br1 N3 O3 S3

RESIDUE   968     39
CONECT      O21    2 C20  H21
CONECT      C20    3 O21  O22  C18
CONECT      O22    1 C20
CONECT      C18    3 C20  O23  N17
CONECT      O23    1 C18
CONECT      N17    3 C18  C19  C13
CONECT      C19    3 N17  C24  C28
CONECT      C24    3 C19  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C27  C33
CONECT      C33    3 C28  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C13    3 N17  C12  C4
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C3   H10
CONECT      C3     3 C10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   O36  C5
CONECT      O36    2 C6   H36
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C13  C3   C5
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H35    1 O35
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H36    1 O36
CONECT      H5     1 C5
END   
HET    968             39
HETSYN     968 COMPOUND 8B
HETNAM     968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC AC
HETNAM   2 968 ID
FORMUL      968    C19 H13 N1 O6

RESIDUE   969     46
CONECT      CBB    4 CBA  HBC  HBD  HBE
CONECT      CBA    4 CBB  CAX  HBA  HBB
CONECT      CAX    4 CBA  CAY  OAZ  CAW
CONECT      CAY    4 CAX  HA0  HAY  HAZ
CONECT      OAZ    2 CAX  HBF
CONECT      CAW    3 CAX  OAR  CAV
CONECT      OAR    2 CAW  CAD
CONECT      CAD    3 OAR  CAF  CAB
CONECT      CAF    3 CAD  CAG  CAC
CONECT      CAG    3 CAF  OAP  CAH
CONECT      OAP    1 CAG
CONECT      CAH    3 CAG  CAK  CAI
CONECT      CAK    3 CAH  OAQ  CAL
CONECT      OAQ    2 CAK  HAQ
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAI  HAN
CONECT      CAI    3 CAH  CAN  CAJ
CONECT      CAJ    3 CAI  OAO  CAC
CONECT      OAO    1 CAJ
CONECT      CAC    3 CAF  CAJ  CAE
CONECT      CAE    3 CAC  CAA  HAE
CONECT      CAA    3 CAE  CAS  CAB
CONECT      CAS    4 CAA  HAS  HAT  HAU
CONECT      CAB    3 CAD  CAA  CAT
CONECT      CAT    3 CAB  OAU  CAV
CONECT      OAU    1 CAT
CONECT      CAV    3 CAW  CAT  HAV
CONECT      HBC    1 CBB
CONECT      HBD    1 CBB
CONECT      HBE    1 CBB
CONECT      HBA    1 CBA
CONECT      HBB    1 CBA
CONECT      HA0    1 CAY
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAY
CONECT      HBF    1 OAZ
CONECT      HAQ    1 OAQ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAE    1 CAE
CONECT      HAS    1 CAS
CONECT      HAT    1 CAS
CONECT      HAU    1 CAS
CONECT      HAV    1 CAV
END   
HET    969             46
HETNAM     969 11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-ant
HETNAM   2 969 hra[1,2-b]pyran-4,7,12-trione
FORMUL      969    C22 H18 O6

RESIDUE   96A     46
CONECT      N3     3 C5   S1   H1
CONECT      C5     3 N3   N11  O20
CONECT      C6     3 C15  N11  N9
CONECT      C7     3 N12  C16  N9
CONECT      C8     3 C13  C2   H2
CONECT      C10    3 C13  C23  S4
CONECT      N12    3 C7   C14  H3
CONECT      C13    3 C8   C10  C25
CONECT      C15    3 C6   C19  H4
CONECT      C28    4 O26  H5   H6   H7
CONECT      C14    3 N12  N22  O21
CONECT      C16    3 C7   C19  H8
CONECT      C19    3 C15  C16 BR24
CONECT      C2     3 C8   S1   S4
CONECT      C23    4 C10  C27  H9   H10
CONECT      C25    4 C13  H11  H12  H13
CONECT      C27    4 C23  O26  H14  H15
CONECT      N11    3 C5   C6   H16
CONECT      N22    3 C14  H17  H18
CONECT      N9     2 C6   C7
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      O20    1 C5
CONECT      O21    1 C14
CONECT      O26    2 C28  C27
CONECT      S1     4 N3   C2   O17  O18
CONECT      S4     2 C10  C2
CONECT     BR24    1 C19
CONECT      H1     1 N3
CONECT      H2     1 C8
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C16
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 N11
CONECT      H17    1 N22
CONECT      H18    1 N22
END   
HET    96A             46
HETNAM     96A N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5
HETNAM   2 96A -(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
FORMUL      96A    C15 H18 Br1 N5 O5 S2

RESIDUE   96B     24
CONECT      N      3 C3   C2   H1
CONECT      C3     4 N    C    H3   H4
CONECT      C      4 C3   C1   H5   H6
CONECT      C1     4 C    C2   H7   H8
CONECT      C2     4 N    C1   C4   H9
CONECT      C4     3 C2   C9   C5
CONECT      C9     3 C4   C8   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C5   C7   H12
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C9   C7   H14
CONECT      H1     1 N
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C9
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C8
END   
HET    96B             24
HETNAM     96B (2R)-2-phenylpyrrolidine
FORMUL      96B    C10 H13 N1

RESIDUE   96C     51
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C27
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  C26
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  N10  H8
CONECT      N10    3 C09  C11  N12
CONECT      C11    4 N10  H9   H10  H11
CONECT      N12    2 N10  C13
CONECT      C13    3 C08  N12  C14
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  O17  C19
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  H13  H14  H15
CONECT      C19    3 C16  O20  C22
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  H16  H17  H18
CONECT      C22    3 C19  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H19  H20  H21
CONECT      C25    3 C14  C22  H22
CONECT      C26    3 C07  C27  H23
CONECT      C27    3 C04  C26  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C27
END   
HET    96C             51
HETNAM     96C 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-
HETNAM   2 96C 1H-pyrazole
FORMUL      96C    C21 H24 N2 O4

RESIDUE   96D     34
CONECT      N3     3 C4   S1   H1
CONECT      C4     3 N3   N2   O5
CONECT      C8     3 C13  C9   S1
CONECT      C10    3 C11  C9   H2
CONECT      C13    3 C8   C12  H3
CONECT      C15    4 F16  F17  O14  H4
CONECT      C20    3 C21  C24  N19
CONECT      C21    3 C20  N22  H5
CONECT      C24    2 C20  N25
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C13  C11  O14
CONECT      C18    3 C23  N19  H7
CONECT      C23    3 C18  N2   N22
CONECT      C9     3 C8   C10  H8
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      N19    2 C20  C18
CONECT      N2     3 C4   C23  H9
CONECT      N22    2 C21  C23
CONECT      N25    1 C24
CONECT      O14    2 C15  C12
CONECT      O5     1 C4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      S1     4 N3   C8   O6   O7
CONECT      H1     1 N3
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C9
CONECT      H9     1 N2
END   
HET    96D             34
HETNAM     96D N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)b
HETNAM   2 96D enzene-1-sulfonamide
FORMUL      96D    C13 H9 F2 N5 O4 S1

RESIDUE   96E     36
CONECT      C10    4 C09  C11  H1   H2
CONECT      O01    2 C02  H3
CONECT      C02    4 O01  C03  H4   H5
CONECT      C03    4 C02  N04  H6   H7
CONECT      N04    3 C03  C05  C08
CONECT      C05    4 N04  C06  H9   H10
CONECT      C06    4 C05  C07  H11  H12
CONECT      C07    4 C06  H13  H14  H15
CONECT      C08    4 N04  C09  H16  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      C11    4 C10  C12  H20  H8
CONECT      C12    4 C11  O13  H21  H23
CONECT      O13    2 C12  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 O01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 O13
CONECT      H8     1 C11
CONECT      H23    1 C12
END   
HET    96E             36
HETNAM     96E 5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
FORMUL      96E    C10 H23 N1 O2

RESIDUE   96F     49
CONECT      CBA    4 CAZ  HBB  HBC  HBA
CONECT      CAZ    4 CBA  CAX  HA2  HA1
CONECT      CAX    4 CAZ  CAY  OBB  CAW
CONECT      CAY    4 CAX  HAY  HAZ  HA0
CONECT      OBB    2 CAX  HBE
CONECT      CAW    3 CAX  OBC  CAV
CONECT      OBC    1 CAW
CONECT      CAV    4 CAW  CAT  H1   HAV
CONECT      CAT    3 CAV  OAU  CAM
CONECT      OAU    1 CAT
CONECT      CAM    3 CAT  CAL  CAN
CONECT      CAL    3 CAM  CAS  CAK
CONECT      CAS    4 CAL  HAS  HAT  HAU
CONECT      CAK    3 CAL  CAH  HAK
CONECT      CAH    3 CAK  CAG  CAI
CONECT      CAG    3 CAH  OAO  CAA
CONECT      OAO    1 CAG
CONECT      CAA    3 CAG  CAF  CAB
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  OAR  CAB
CONECT      OAR    2 CAC  HAR
CONECT      CAB    3 CAA  CAC  CAJ
CONECT      CAJ    3 CAB  OAP  CAI
CONECT      OAP    1 CAJ
CONECT      CAI    3 CAH  CAJ  CAN
CONECT      CAN    3 CAM  CAI  OAQ
CONECT      OAQ    2 CAN  HAQ
CONECT      HBB    1 CBA
CONECT      HBC    1 CBA
CONECT      HBA    1 CBA
CONECT      HA2    1 CAZ
CONECT      HA1    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAY
CONECT      HA0    1 CAY
CONECT      HBE    1 OBB
CONECT      H1     1 CAV
CONECT      HAV    1 CAV
CONECT      HAS    1 CAS
CONECT      HAT    1 CAS
CONECT      HAU    1 CAS
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAR    1 OAR
CONECT      HAQ    1 OAQ
END   
HET    96F             49
HETNAM     96F 1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]
HETNAM   2 96F -3-methylanthracene-9,10-dione
FORMUL      96F    C22 H20 O7

RESIDUE   96G     38
CONECT      C7     3 N4   N8   O18
CONECT      C9     3 C13  C17  S6
CONECT      C3     3 N10  N8   S5
CONECT      C2     3 C12  S1   S6
CONECT      C11    3 C14  S5  BR21
CONECT      C14    3 C11  N10  H1
CONECT      C13    3 C9   C12  H2
CONECT      C12    3 C2   C13  H3
CONECT      C17    3 C9   C19  C20
CONECT      C19    3 C17  C24  H4
CONECT      C20    3 C17  C23  H5
CONECT      C22    3 C23  C24  O25
CONECT      C23    3 C20  C22  H6
CONECT      C24    3 C19  C22  H7
CONECT      C26    4 O25  H8   H9   H10
CONECT      N10    2 C3   C14
CONECT      N4     3 C7   S1   H11
CONECT      N8     3 C7   C3   H12
CONECT      O15    1 S1
CONECT      O16    1 S1
CONECT      O18    1 C7
CONECT      O25    2 C22  C26
CONECT      S1     4 C2   N4   O15  O16
CONECT      S5     2 C3   C11
CONECT      S6     2 C9   C2
CONECT     BR21    1 C11
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 N4
CONECT      H12    1 N8
END   
HET    96G             38
HETNAM     96G N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphe
HETNAM   2 96G nyl)thiophene-2-sulfonamide
FORMUL      96G    C15 H12 Br1 N3 O4 S3

RESIDUE   96H     34
CONECT      C10    4 N05  C11  H1   H2
CONECT      O01    2 C02  H3
CONECT      C02    4 O01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  N05  H8   H9
CONECT      N05    3 C10  C04  C06
CONECT      C06    4 N05  C07  H11  H12
CONECT      C07    4 C06  O08  C09  H13
CONECT      O08    2 C07  H14
CONECT      C09    4 C07  H15  H16  H17
CONECT      C11    4 C10  O13  C12  H18
CONECT      O13    2 C11  H19
CONECT      C12    4 C11  H20  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 O01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 O08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 O13
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
END   
HET    96H             34
HETNAM     96H Triisopropanolamine
FORMUL      96H    C9 H21 N1 O3

RESIDUE   96I     55
CONECT      C01    4 C02  H1   H2   H3
CONECT      C03    3 C04  C02  C28
CONECT      C04    3 C03  C05  C07
CONECT      C05    2 C04  N06
CONECT      C07    3 C04  N08  N19
CONECT      C10    3 C09  N11  O12
CONECT      C13    3 C14  C09  C18
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C20    3 C28  N19  N21
CONECT      C02    4 C01  C03  H7   H8
CONECT      C09    4 C10  C13  N08  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C13  C17  H11
CONECT      C22    4 C23  N21  H12  H13
CONECT      C23    4 C22  C24  H14  H15
CONECT      C24    4 C23  C26  N25  H16
CONECT      C26    4 C24  C27  H17  H18
CONECT      C27    4 C26  N21  H19  H20
CONECT      C28    3 C03  C20  C29
CONECT      C29    2 C28  N30
CONECT      N06    1 C05
CONECT      N08    3 C07  C09  H21
CONECT      N11    3 C10  H22  H23
CONECT      N19    2 C07  C20
CONECT      N21    3 C20  C22  C27
CONECT      N25    3 C24  H24  H25
CONECT      N30    1 C29
CONECT      O12    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C09
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 N08
CONECT      H22    1 N11
CONECT      H23    1 N11
CONECT      H24    1 N25
CONECT      H25    1 N25
END   
HET    96I             55
HETNAM     96I (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylp
HETNAM   2 96I yridin-2-yl]amino}-2-phenylacetamide
FORMUL      96I    C22 H25 N7 O1

RESIDUE   96J     33
CONECT      C6     3 N4   N5   O13
CONECT      C9     3 C3   C17  N8
CONECT      C10    3 C14  C18  S1
CONECT      C3     3 C9   C2  BR15
CONECT      C2     3 C3   N5   S7
CONECT      C14    3 C10  C16  H1
CONECT      C16    3 C14  C20  C21
CONECT      C17    4 C9   H2   H3   H4
CONECT      C18    3 C10  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C16  C19  H7
CONECT      C21    4 C16  H8   H9   H10
CONECT      N4     3 C6   S1   H11
CONECT      N5     3 C6   C2   H12
CONECT      N8     2 C9   S7
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      O13    1 C6
CONECT      S1     4 C10  N4   O11  O12
CONECT      S7     2 C2   N8
CONECT     BR15    1 C3
CONECT      H1     1 C14
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 N4
CONECT      H12    1 N5
END   
HET    96J             33
HETNAM     96J N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-meth
HETNAM   2 96J ylbenzene-1-sulfonamide
FORMUL      96J    C12 H12 Br1 N3 O3 S2

RESIDUE   96K     41
CONECT      N1     3 C2   C9   C12
CONECT      C2     4 N1   C3   H1   H20
CONECT      C3     4 C2   C4   H2   H21
CONECT      C4     4 C3   C5   H3   H22
CONECT      C5     4 C4   C6   H4   H23
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   O8   H7   H8
CONECT      C9     4 N1   C10  H9   H24
CONECT      C10    4 C9   C11  H10  H25
CONECT      C12    4 N1   C13  H11  H26
CONECT      O8     2 C7   H12
CONECT      C13    4 C12  C14  H13  H27
CONECT      C14    4 C13  H14  H15  H16
CONECT      C11    4 C10  H17  H18  H19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 O8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H26    1 C12
CONECT      H27    1 C13
END   
HET    96K             41
HETNAM     96K 6-dipropylamino-1-hexanol
FORMUL      96K    C12 H27 N1 O1

RESIDUE   96L     80
CONECT      C1     3 N2   C    N
CONECT      C2     3 N2   C5   N1
CONECT      C3     3 C15  N3   C4
CONECT      N6     3 C15  C16  C24
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 C7   N5   H3   H4
CONECT      C9     4 C10  N5   H5   H6
CONECT      C10    4 C9   C6   H7   H8
CONECT      C11    4 C12  N5   H9   H10
CONECT      C12    4 C11  C13  C14  F
CONECT      C13    4 C12  H11  H12  H13
CONECT      C14    4 C12  H14  H15  H16
CONECT      C15    3 C3   N6   O
CONECT      C16    4 N6   C26  C17  H17
CONECT      C19    3 C20  C18  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C24    4 N6   C25  C23  H22
CONECT      C27    4 C25  C29  C28  H23
CONECT      O1     1 C26
CONECT      C26    3 C16  O1   N7
CONECT      N7     3 C26  C25  H24
CONECT      C25    4 C24  C27  N7   H25
CONECT      C29    4 C27  H26  H27  H28
CONECT      C28    4 C27  H29  H30  H31
CONECT      C23    3 C22  C24  C18
CONECT      C18    3 C19  C23  C17
CONECT      C17    4 C16  C18  H32  H33
CONECT      O      1 C15
CONECT      N3     2 C3   N2
CONECT      N2     3 C1   C2   N3
CONECT      C      4 C1   H34  H35  H36
CONECT      C4     3 C3   C5   H37
CONECT      C5     3 C2   C4   N4
CONECT      N1     2 C2   N
CONECT      N      2 C1   N1
CONECT      N4     3 C5   C6   H38
CONECT      C6     4 C7   C10  N4   H39
CONECT      N5     3 C8   C9   C11
CONECT      F      1 C12
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C27
CONECT      H24    1 N7
CONECT      H25    1 C25
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      H37    1 C4
CONECT      H38    1 N4
CONECT      H39    1 C6
END   
HET    96L             80
HETNAM     96L (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)pip
HETNAM   2 96L eridin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyrid
HETNAM   3 96L azin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[
HETNAM   4 96L 7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
FORMUL      96L    C30 H39 F N8 O2

RESIDUE   96M     62
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  N03 H021 H022
CONECT      N03    3 C02  C04  C06
CONECT      C04    4 N03  C05 H042 H041
CONECT      C05    4 C04 H051 H052 H053
CONECT      C06    4 N03  C07 H062 H061
CONECT      C07    4 C06  O08 H072 H071
CONECT      O08    2 C07  C09
CONECT      C09    3 O08  C10  C35
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13  C34
CONECT      N13    3 C12  C14 H131
CONECT      C14    3 N13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  N24
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  N19 H181
CONECT      N19    2 C14  C18
CONECT      C20    3 C17  C21 H201
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C16  C22  C25
CONECT      C25    4 N24 H252 H253 H251
CONECT      C26    3 C21  C27  C32
CONECT      C27    3 C26 CL28  C29
CONECT     CL28    1 C27
CONECT      C29    3 C27  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C26  C31 CL33
CONECT     CL33    1 C32
CONECT      C34    3 C12  C35 H341
CONECT      C35    3 C09  C34 H351
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H053    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 N13
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H341    1 C34
CONECT     H351    1 C35
END   
HET    96M             62
HETNAM     96M 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]ph
HETNAM   2 96M enyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      96M    C26 H27 Cl2 N5 O2

RESIDUE   96N     47
CONECT      C2     3 C1   C6   N3
CONECT      C3     4 N13  C11  H1   H2
CONECT      C1     3 C2   N13  O15
CONECT      C4     3 C5   N3   C12
CONECT      C5     3 C4   C6   C9
CONECT      C13    3 C14  C11  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C21  C11
CONECT      C6     3 C2   C5   C7
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   H8   H9   H10
CONECT      C9     3 C5   C10  O16
CONECT      C10    4 C9   H11  H12  H13
CONECT      C18    3 C16  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C17  C20  H17
CONECT      N3     3 C2   C4   H18
CONECT      C12    4 C4   H19  H20  H21
CONECT      N13    3 C3   C1   H22
CONECT      O15    1 C1
CONECT      O16    1 C9
CONECT      C11    3 C3   C13  C17
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 N3
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 N13
END   
HET    96N             47
HETSYN     96N XDM4
HETNAM     96N 4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl
HETNAM   2 96N )-1~{H}-pyrrole-2-carboxamide
FORMUL      96N    C21 H22 N2 O2

RESIDUE   96O     36
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C01    4 N02  H3A  H4A  H5A
CONECT      N02    3 C01  N03  C19
CONECT      N03    2 N02  N04
CONECT      N04    2 N03  C05
CONECT      C05    3 N04  C06  C19
CONECT      C06    4 C05  O1   H6   H7
CONECT      O1     2 C06  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C19    3 N02  C05  H17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3A    1 C01
CONECT      H4A    1 C01
CONECT      H5A    1 C01
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H17    1 C19
END   
HET    96O             36
HETSYN     96O (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannosid
HETSYN   2 96O e; (1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside;

HETSYN   3 96O (1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside
HETNAM     96O (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyr
HETNAM   2 96O anoside
FORMUL      96O    C10 H17 N3 O6

RESIDUE   96P     61
CONECT      F3     1 C24
CONECT      C24    4 F3   F1   F2   C23
CONECT      F1     1 C24
CONECT      F2     1 C24
CONECT      C23    3 C24  C22  C25
CONECT      C22    3 C23  C21  H1
CONECT      C21    3 C22  C20  H2
CONECT      C20    3 C21  C19  H3
CONECT      C25    3 C23  C19  H4
CONECT      C19    3 C20  C25  O12
CONECT      O12    2 C19  C1
CONECT      C1     3 O12  O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   C2   H5
CONECT      C2     4 N    C3   H6   H7
CONECT      C3     4 C2   O7   C4   H8
CONECT      O7     2 C3   C12
CONECT      C12    3 O7   C13  O8
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H9
CONECT      C17    3 C18  O11  C16
CONECT      O11    2 C17  H10
CONECT      C16    3 C17  O10  C15
CONECT      O10    2 C16  H11
CONECT      C15    3 C16  O9   C14
CONECT      O9     2 C15  H12
CONECT      C14    3 C13  C15  H13
CONECT      O8     1 C12
CONECT      C4     4 C3   O2   H14  H15
CONECT      O2     2 C4   C5
CONECT      C5     3 O2   O3   C6
CONECT      O3     1 C5
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H16
CONECT      C10    3 C11  O6   C9
CONECT      O6     2 C10  H17
CONECT      C9     3 C10  O5   C8
CONECT      O5     2 C9   H18
CONECT      C8     3 C9   O4   C7
CONECT      O4     2 C8   H19
CONECT      C7     3 C6   C8   H20
CONECT      H1     1 C22
CONECT      H2     1 C21
CONECT      H3     1 C20
CONECT      H4     1 C25
CONECT      H5     1 N
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C18
CONECT      H10    1 O11
CONECT      H11    1 O10
CONECT      H12    1 O9
CONECT      H13    1 C14
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C11
CONECT      H17    1 O6
CONECT      H18    1 O5
CONECT      H19    1 O4
CONECT      H20    1 C7
END   
HET    96P             61
HETNAM     96P (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)pro
HETNAM   2 96P pane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
FORMUL      96P    C25 H20 F3 N1 O12

RESIDUE   96Q     74
CONECT      C36    4 C35  C37  H1   H2
CONECT      O4     1 C1
CONECT      C18    3 C16  C19  H3
CONECT      C14    3 C15  C12  O13
CONECT      C17    3 C16  O13  C21
CONECT      C16    3 C18  C17  C15
CONECT      C15    3 C14  C16  H4
CONECT      C12    4 C14  N5   H5   H6
CONECT      C10    3 C9   N11  N32
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C6     3 C7   N11  H9
CONECT      C7     3 C8   C6   C3
CONECT      C3     3 C7   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      C1     3 O4   C2   N5
CONECT      N5     3 C12  C1   H12
CONECT      N11    2 C10  C6
CONECT      O13    2 C14  C17
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C38  C42
CONECT      C23    3 C19  C24  C28
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C23  C27  H17
CONECT      C29    3 C26  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C33  C37
CONECT      N32    3 C10  H18  H19
CONECT      C33    4 N31  C34  H20  H21
CONECT      C34    4 C33  C35  H22  H23
CONECT      C35    4 C36  C34  F43  F44
CONECT      C37    4 C36  N31  H24  H25
CONECT      C38    3 C22  C39  H26
CONECT      C39    3 C38  C40  H27
CONECT      C40    3 C39  C41  F45
CONECT      C41    3 C40  C42  H28
CONECT      C42    3 C22  C41  H29
CONECT      F43    1 C35
CONECT      F44    1 C35
CONECT      F45    1 C40
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H3     1 C18
CONECT      H4     1 C15
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C6
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 N5
CONECT      H13    1 C20
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 N32
CONECT      H19    1 N32
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C41
CONECT      H29    1 C42
END   
HET    96Q             74
HETNAM     96Q (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fl
HETNAM   2 96Q uoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluoropheny
HETNAM   3 96Q l)-1-benzofuran-2-yl]methyl]prop-2-enamide
FORMUL      96Q    C35 H29 F3 N4 O3

RESIDUE   96R     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   N10  N12
CONECT      N10    2 C5   C9
CONECT      O11    2 C4   H5
CONECT      N12    3 C9   H6   H7
CONECT      N14    3 C7   C15  C18
CONECT      C15    3 N14  C16  H8
CONECT      C16    3 C15  N17  H9
CONECT      N17    2 C16  C18
CONECT      C18    3 N14  N17  H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 O11
CONECT      H6     1 N12
CONECT      H7     1 N12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C18
END   
HET    96R             27
HETNAM     96R 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
FORMUL      96R    C12 H10 N4 O1

RESIDUE   96S     48
CONECT      CL     1 C10
CONECT      O1     1 C19
CONECT      C19    3 O1   N    N1
CONECT      N      3 C19  C1   C2
CONECT      C1     4 N    C    H1   H2
CONECT      C      4 C1   H3   H4   H5
CONECT      N1     3 C19  C12  C11
CONECT      C12    4 N1   C13  H6   H7
CONECT      C13    3 C12  N4   N2
CONECT      N4     3 C13  C18  H8
CONECT      C18    3 N4   C17  C14
CONECT      C17    3 C18  C16  H9
CONECT      C16    3 C17  C15  H10
CONECT      C15    3 C16  CL1  N3
CONECT      CL1    1 C15
CONECT      N3     2 C15  C14
CONECT      C14    3 C18  N3   N2
CONECT      N2     2 C13  C14
CONECT      C11    3 N1   C2   H12
CONECT      C2     3 N    C11  C3
CONECT      C3     4 C2   C4   H13  H14
CONECT      C4     3 C3   C10  C5
CONECT      C10    3 CL   C4   C9
CONECT      C9     3 C10  C7   H15
CONECT      C7     3 C9   O    C6
CONECT      O      2 C7   C8
CONECT      C8     4 O    H16  H17  H18
CONECT      C6     3 C7   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 N4
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H12    1 C11
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C6
CONECT      H20    1 C5
END   
HET    96S             48
HETNAM     96S 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(
HETNAM   2 96S 2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H
HETNAM   3 96S -imidazol-2-one
FORMUL      96S    C20 H19 Cl2 N5 O2

RESIDUE   96T     70
CONECT      OBD    2 CBC  H1
CONECT      CBC    4 OBD  CBB  H2   H3
CONECT      CBB    4 CBC  CAZ  H4   H5
CONECT      CAZ    4 CBB  NAU  H6   H7
CONECT      NAU    3 CAZ  CAT  CAG
CONECT      CAT    3 NAU  CAS  CAE
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAS  CAC  H9
CONECT      CAC    3 CAR  CAD  H10
CONECT      CAD    3 CAC  CAE  H11
CONECT      CAE    3 CAT  CAD  CAF
CONECT      CAF    4 CAE  CAP  CAA  CAG
CONECT      CAP    4 CAF  H12  H13  H14
CONECT      CAA    4 CAF  H15  H16  H17
CONECT      CAG    3 NAU  CAF  CAH
CONECT      CAH    3 CAG  CAI  H18
CONECT      CAI    3 CAH  CAJ  H19
CONECT      CAJ    3 CAI  CAK  H21
CONECT      CAK    3 CAJ  CAL  NAV
CONECT      CAL    4 CAK  CAQ  CAB  CAM
CONECT      CAQ    4 CAL  H22  H23  H24
CONECT      CAB    4 CAL  H25  H26  H27
CONECT      CAM    3 CAL  CAN  CAW
CONECT      CAN    3 CAM  CAO  H28
CONECT      CAO    3 CAN  CAY  H29
CONECT      CAY    3 CAO  CAX  H30
CONECT      CAX    3 CAY  CAW  H31
CONECT      CAW    3 CAM  CAX  NAV
CONECT      NAV    3 CAK  CAW  CBA
CONECT      CBA    4 NAV  CBE  H32  H33
CONECT      CBE    4 CBA  CBF  H34  H35
CONECT      CBF    4 CBE  OBG  H36  H20
CONECT      OBG    2 CBF  H37
CONECT      H1     1 OBD
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 CBB
CONECT      H5     1 CBB
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 CAC
CONECT      H11    1 CAD
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAH
CONECT      H19    1 CAI
CONECT      H21    1 CAJ
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAB
CONECT      H26    1 CAB
CONECT      H27    1 CAB
CONECT      H28    1 CAN
CONECT      H29    1 CAO
CONECT      H30    1 CAY
CONECT      H31    1 CAX
CONECT      H32    1 CBA
CONECT      H33    1 CBA
CONECT      H34    1 CBE
CONECT      H35    1 CBE
CONECT      H36    1 CBF
CONECT      H20    1 CBF
CONECT      H37    1 OBG
END   
HET    96T             70
HETNAM     96T 3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropy
HETNAM   2 96T l)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol
HETNAM   3 96T -1-yl]propan-1-ol
FORMUL      96T    C29 H37 N2 O2 1+

RESIDUE   96U     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O13
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   N10  N12
CONECT      N10    2 C5   C9
CONECT      O11    2 C4   H4
CONECT      N12    3 C9   H5   H6
CONECT      O13    2 C2   H7
CONECT      N14    3 C7   C15  C18
CONECT      C15    3 N14  C16  H8
CONECT      C16    3 C15  N17  H9
CONECT      N17    2 C16  C18
CONECT      C18    3 N14  N17  H10
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 O11
CONECT      H5     1 N12
CONECT      H6     1 N12
CONECT      H7     1 O13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C18
END   
HET    96U             28
HETNAM     96U 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
FORMUL      96U    C12 H10 N4 O2

RESIDUE   96V     64
CONECT      C4     3 C5   C10  C3
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   N7   H2
CONECT      C8     3 C10  N7   O9
CONECT      C10    3 C4   C8   N11
CONECT      C13    4 C14  N7   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C15    3 C14  H9   H10
CONECT      C16    3 C5   N18  O17
CONECT      C19    4 N18  H11  H13  H14
CONECT      C2     3 C3   C1   N11
CONECT      C20    4 C21  C25  N18  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  N23  H18  H19
CONECT      C24    4 C25  N23  H20  H21
CONECT      C25    4 C20  C24  H22  H23
CONECT      C26    4 C27  C28  N23  H24
CONECT      C27    4 C26  H25  H26  H27
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C28  C32  H32
CONECT      N11    3 C10  C2   H12
CONECT      N18    3 C16  C19  C20
CONECT      N23    3 C22  C24  C26
CONECT      N7     3 C6   C8   C13
CONECT      O17    1 C16
CONECT      O9     1 C8
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H12    1 N11
END   
HET    96V             64
HETSYN     96V 6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidi
HETSYN   2 96V n-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxa
HETSYN   3 96V mide
HETNAM     96V N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4
HETNAM   2 96V -yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]py
HETNAM   3 96V ridine-4- carboxamide
FORMUL      96V    C26 H32 N4 O2

RESIDUE   96X     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   N10  N12
CONECT      N10    2 C5   C9
CONECT      O11    2 C4   H5
CONECT      N12    3 C9   C19  H6
CONECT      C13    4 C7   N14  H7   H8
CONECT      N14    3 C13  C15  C18
CONECT      C15    3 N14  N16  H9
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H10
CONECT      C18    3 N14  C17  H11
CONECT      C19    3 N12  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  H12  H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 O11
CONECT      H6     1 N12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
END   
HET    96X             35
HETNAM     96X N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}
HETNAM   2 96X acetamide
FORMUL      96X    C15 H14 N4 O2

RESIDUE   96Y     49
CONECT      C9     3 C10  C8   H1
CONECT      C2     3 C1   C3   N7
CONECT      C10    3 C9   C11  N16
CONECT      C6     3 C5   N7   C8
CONECT      C1     4 C2   H2   H3   H4
CONECT      C3     3 C2   N4   H5
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   H6
CONECT      N7     2 C2   C6
CONECT      C8     3 C9   C6   N13
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N13  H7
CONECT      N13    2 C8   C12
CONECT      C14    3 C11  N15  H8
CONECT      N15    2 C14  N16
CONECT      N16    3 C10  N15  C17
CONECT      C17    3 N16  C18  N22
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  N22  C23
CONECT      N22    2 C17  C21
CONECT      C23    4 C21  C24  C28  H12
CONECT      C24    4 C23  N25  H13  H14
CONECT      N25    3 C24  C26  H15
CONECT      C26    4 N25  C27  H17  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C28    4 C23  C27  F29  F30
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      H1     1 C9
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 N25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
END   
HET    96Y             49
HETNAM     96Y 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(
HETNAM   2 96Y 6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
FORMUL      96Y    C21 H19 F2 N7

RESIDUE   96Z     31
CONECT      C11    3 C10  C12  C7
CONECT      C14    4 C13  C15  H14  H2
CONECT      C1     4 C3   C6   N17  H1
CONECT      C10    3 C11  C16  C9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C3     3 C1   O4   O5
CONECT      C6     4 C1   C7   H62  H61
CONECT      C7     3 C11  C6   C8
CONECT      C8     4 C7   C9   H8   H3
CONECT      C9     3 C10  C8   H9
CONECT      N17    3 C1  H172 H171
CONECT      O4     1 C3
CONECT      O5     2 C3   H5
CONECT      H14    1 C14
CONECT      H2     1 C14
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H3     1 C8
CONECT      H9     1 C9
CONECT     H172    1 N17
CONECT     H171    1 N17
CONECT      H5     1 O5
END   
HET    96Z             31
HETNAM     96Z (2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic ac
HETNAM   2 96Z id
FORMUL      96Z    C13 H15 N1 O2

RESIDUE   970     51
CONECT      C10    3 C09  C11  H1
CONECT      C15    4 C14  O16  H2   H3
CONECT      C17    3 C22  O16  C18
CONECT      C20    3 C21  C19  O26
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  C23
CONECT      C24    3 C11  C23  O25
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C04
CONECT      C03    3 C02  H8   H9
CONECT      C04    4 C02  C05  O08  H10
CONECT      C05    4 C04  C06  H11  H12
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C04  C07
CONECT      C09    3 C10  C07  H13
CONECT      C11    3 C10  C24  C12
CONECT      C12    3 C06  C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 C15  O13  C23  H14
CONECT      O16    2 C15  C17
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C20  C18  O28
CONECT      C23    4 C22  C24  C14  H16
CONECT      O25    1 C24
CONECT      O26    2 C20  C27
CONECT      C27    4 O26  H17  H18  H19
CONECT      O28    2 C19  C29
CONECT      C29    4 O28  H20  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C09
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    970             51
HETNAM     970 (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,1
HETNAM   2 970 2a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]ben
HETNAM   3 970 zopyran-6(6aH)-one
FORMUL      970    C23 H22 O6

RESIDUE   971     53
CONECT      C7     3 N2   C6   O8
CONECT      C9     3 C10  N5   N14
CONECT      N2     3 C7   C1   C3
CONECT      C10    3 C9   C11  H1
CONECT      C4     4 N5   C3   H2   H3
CONECT      N5     3 C9   C4   C6
CONECT      C6     4 C7   N5   H4   H5
CONECT      C1     4 N2   H6   H7   H8
CONECT      C3     4 N2   C4   H9   H10
CONECT      O8     1 C7
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C12  N14  H11
CONECT      N14    2 C9   C13
CONECT      N15    3 C12  N17  H16
CONECT      N17    2 N15  C18
CONECT      C18    3 C11  N17  C19
CONECT      C19    3 C18  C20  N24
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  N24  N25
CONECT      N24    2 C19  C23
CONECT      N25    3 C23  C26  C30
CONECT      C26    4 N25  C27  H15  H17
CONECT      C27    4 C26  N28  H18  H19
CONECT      N28    3 C27  C29  H20
CONECT      C29    4 N28  C30  H22  H23
CONECT      C30    4 N25  C29  H24  H25
CONECT      H1     1 C10
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C13
CONECT      H16    1 N15
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 N28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
END   
HET    971             53
HETSYN     971 Cpd1
HETNAM     971 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyraz
HETNAM   2 971 olo[3,4-c]pyridin-5-yl}piperazin-2-one
FORMUL      971    C20 H24 N8 O1

RESIDUE   972     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    972             44
HETSYN     972 CRA_10972
HETNAM     972 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 972 L}-6-ISOBUTOXYBENZENOLATE
FORMUL      972    C18 H19 Cl1 N4 O2

RESIDUE   973     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O2
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C12  C15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      CL1    1 C19
CONECT      O3     2 C13  HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HO3    1 O3
END   
HET    973             38
HETNAM     973 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLEN
HETNAM   2 973 E)FURAN-2(5H)-ONE
FORMUL      973    C21 H13 Cl1 O3

RESIDUE   974     68
CONECT      O1     2 C11  C6
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O11
CONECT      O11    2 C16 HO11
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   F2   C4
CONECT      F2     1 C3
CONECT      C4     3 C3   N5   O2
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 O1   C1   N5
CONECT      N31    3 C2   C32  C36
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34  C37  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 N31  C35 H361 H362
CONECT      C37    3 C33  O31  O32
CONECT      O31    2 C37 HO31
CONECT      O32    1 C37
CONECT      O2     2 C4   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C30  C28
CONECT      C30    4 N21 H301 H302 H303
CONECT      N22    2 C27  C29
CONECT      C28    3 N21  C29  H28
CONECT      C29    3 N22  C28  H29
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO11    1 O11
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      HN5    1 N5
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HO31    1 O31
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    974             68
HETSYN     974 ZK-806974
HETNAM     974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,
HETNAM   2 974 5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-
HETNAM   3 974 YL]PIPERIDINE-3-CARBOXYLIC ACID
FORMUL      974    C28 H27 F2 N6 O5 1+

RESIDUE   975     21
CONECT      CAF    3 CAJ  CAK  H1
CONECT      CAJ    3 CAF  OAC  CAI
CONECT      OAC    2 CAJ  H2
CONECT      CAI    3 CAJ  OAB  CAD
CONECT      OAB    2 CAI  H3
CONECT      CAD    3 CAI  CAE  H4
CONECT      CAE    3 CAD  CAK  H5
CONECT      CAK    3 CAF  CAE  CAH
CONECT      CAH    4 CAK  CAG  H6   H7
CONECT      CAG    4 CAH  OAA  H8   H9
CONECT      OAA    2 CAG  H10
CONECT      H1     1 CAF
CONECT      H2     1 OAC
CONECT      H3     1 OAB
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 OAA
END   
HET    975             21
HETNAM     975 4-(2-hydroxyethyl)benzene-1,2-diol
FORMUL      975    C8 H10 O3

RESIDUE   976     45
CONECT      N      2 C4   C7
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C6
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C12  HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N    C3   C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    C8   C16
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C17  C21
CONECT      C11    4 C8   C12  C13  H11
CONECT      C12    3 O1   O2   C11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   H16 H16A H16B
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C10  C20  H21
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    976             45
HETNAM     976 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentano
HETNAM   2 976 ic acid
FORMUL      976    C21 H20 Cl1 N1 O2

RESIDUE   977     23
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   BR6  C7
CONECT      BR6    1 C5
CONECT      C7     3 C5   O8   N9
CONECT      O8     2 C7   HO8
CONECT      N9     2 C2   C7
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO8    1 O8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    977             23
HETNAM     977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
FORMUL      977    C10 H8 Br1 N3 O1

RESIDUE   979     55
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   O8
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   N6   N11
CONECT      N6     2 C1   C5
CONECT      O8     2 C3   C9
CONECT      C9     3 O8   C10  C44
CONECT      C10    3 C4   C9   C33
CONECT      N11    3 C5   C12 HN11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N16 H131 H132
CONECT      N16    3 C13  C2   C7
CONECT      C33    3 C10  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C44    3 C9   C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      C2     4 N16  C11  H21  H22
CONECT      C7     4 N16  C15  H2   H7
CONECT      C11    4 C2   N1  H111 H112
CONECT      C15    4 C7   N1   H3   H15
CONECT      N1     3 C11  C15  HN1
CONECT      H1     1 C1
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 C15
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H15    1 C15
END   
HET    979             55
HETSYN     979 FURANOPYRIDIMIDINE 1
HETNAM     979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMI
HETNAM   2 979 DIN-4-AMINE
FORMUL      979    C24 H25 N5 O1

RESIDUE   97A     34
CONECT      C5     4 C8   C3   O7   H1
CONECT      C8     4 C5   C9   H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  C18
CONECT      C20    4 C18  F21  F22  F23
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C5   C2   N11  H10
CONECT      O7     2 C5   H11
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C3   C9   C12
CONECT      C12    3 C13  N11  C19
CONECT      C14    3 C13  C15  H12
CONECT      C16    2 C15  N17
CONECT      N17    1 C16
CONECT      C18    3 C15  C20  C19
CONECT      C19    3 C12  C18  H13
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 O7
CONECT      H12    1 C14
CONECT      H13    1 C19
END   
HET    97A             34
HETNAM     97A 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(t
HETNAM   2 97A rifluoromethyl)benzonitrile
FORMUL      97A    C14 H13 F3 N2 O2

RESIDUE   97B     65
CONECT      O1     1 C20
CONECT      C20    3 O1   N5   C17
CONECT      N5     3 C20  C24  C21
CONECT      C24    4 N5   C23  H24 H24A
CONECT      C23    4 C24  N6   H23 H23A
CONECT      N6     3 C23  C25  C22
CONECT      C25    4 N6   H25 H25A H25B
CONECT      C22    4 N6   C21  H22 H22A
CONECT      C21    4 N5   C22  H21 H21A
CONECT      C17    3 C20  C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  N4
CONECT      N4     3 C14  C13  HN4
CONECT      C13    3 N4   N3   N2
CONECT      N3     2 C13  C10
CONECT      N2     2 C13  C12
CONECT      C12    3 N2   C9   H12
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 N3   C9   C3
CONECT      C8     4 C9   N1   H8   H8A
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C2   C11
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   CL1
CONECT      CL1    1 C6
CONECT      C11    3 C7   C26  C30
CONECT      C26    3 C11  F2   C27
CONECT      F2     1 C26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  F1
CONECT      F1     1 C30
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    97B             65
HETNAM     97B 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazi
HETNAM   2 97B n-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin
HETNAM   3 97B -2-amine
FORMUL      97B    C30 H25 Cl1 F2 N6 O1

RESIDUE   97C     43
CONECT      C15    4 C14  O16  H1   H2
CONECT      C10    4 C09  C11  H3   H4
CONECT      C07    4 C08  H5   H6   H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C10  C08  H10  H11
CONECT      C11    3 C10  O12  O13
CONECT      C14    4 C15  O13  H12  H13
CONECT      C17    4 C18  O16  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  C22  O21  H20
CONECT      C22    4 C20  C23  H21  H22
CONECT      C23    4 C22  H23  H24  H25
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      O16    2 C15  C17
CONECT      O21    2 C20  H26
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 O21
END   
HET    97C             43
HETNAM     97C 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
FORMUL      97C    C13 H26 O4

RESIDUE   97E     51
CONECT      C4     3 C5   N3   CAL
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      OBA    1 CAZ
CONECT      CAZ    3 OBA  NBB  NAY
CONECT      NBB    3 CAZ  CBC  H3
CONECT      CBC    3 NBB  CBH  CBD
CONECT      CBH    3 CBC  CBG  H4
CONECT      CBG    3 CBH  CBI  CBF
CONECT      CBI    2 CBG  NBJ
CONECT      NBJ    1 CBI
CONECT      CBF    3 CBG  CBE  H5
CONECT      CBE    3 CBF  CBD  H6
CONECT      CBD    3 CBC  CBE  NAY
CONECT      NAY    3 CAZ  CBD  CAV
CONECT      CAV    3 NAY  CAW  CAU
CONECT      CAW    3 CAV  CAX  H7
CONECT      CAX    3 CAW  CAS  H8
CONECT      CAU    3 CAV  CAT  H9
CONECT      CAT    3 CAU  CAS  H10
CONECT      CAS    3 CAX  CAT  CAI
CONECT      CAI    3 CAS  NAJ  NAH
CONECT      NAJ    2 CAI  NAK
CONECT      NAK    2 NAJ  CAL
CONECT      CAL    3 C4   NAK  NAH
CONECT      C2     3 N1   N3   H11
CONECT      NAH    3 CAI  CAL  CAC
CONECT      CAC    3 NAH  CAB  CAD
CONECT      CAB    3 CAC  CLA  CAG
CONECT      CLA    1 CAB
CONECT      CAG    3 CAB  CAF  H12
CONECT      CAF    3 CAG  CAE  H13
CONECT      CAE    3 CAF  CAD  H14
CONECT      CAD    3 CAC  CAE  H15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 NBB
CONECT      H4     1 CBH
CONECT      H5     1 CBF
CONECT      H6     1 CBE
CONECT      H7     1 CAW
CONECT      H8     1 CAX
CONECT      H9     1 CAU
CONECT      H10    1 CAT
CONECT      H11    1 C2
CONECT      H12    1 CAG
CONECT      H13    1 CAF
CONECT      H14    1 CAE
CONECT      H15    1 CAD
END   
HET    97E             51
HETNAM     97E 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol
HETNAM   2 97E -3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-car
HETNAM   3 97E bonitrile
FORMUL      97E    C26 H15 Cl1 N8 O1

RESIDUE   97H     29
CONECT      CAG    3 CAB  CAF  H1
CONECT      CAB    3 CAG  NAA  CAC
CONECT      NAA    3 CAB  H2   H3
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAG  CAE  CAH
CONECT      CAH    3 CAF  NAI  NAR
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAO  CAK
CONECT      CAO    3 CAJ  CAN  H7
CONECT      CAN    3 CAO  CAM  H8
CONECT      CAM    3 CAN  CAL  H9
CONECT      CAL    3 CAM  CAK  H10
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAP    3 CAK  OAQ  NAR
CONECT      OAQ    1 CAP
CONECT      NAR    3 CAH  CAP  H11
CONECT      H1     1 CAG
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAO
CONECT      H8     1 CAN
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 NAR
END   
HET    97H             29
HETNAM     97H 2-(3-aminophenyl)-3~{H}-quinazolin-4-one
FORMUL      97H    C14 H11 N3 O1

RESIDUE   97I     86
CONECT      O1     2 C14  H1
CONECT      O2     2 C16  H2
CONECT      O3     2 C23  H3
CONECT      O4     2 C24  H4
CONECT      C5     4 C6   C7   C11  C20
CONECT      C6     4 C5   C9   C15  C21
CONECT      C7     4 C5   C8   C12  H5
CONECT      C8     4 C7   C10  C19  C22
CONECT      C9     4 C6   C13  C14  H6
CONECT      C10    4 C8   C16  C17  H7
CONECT      C11    4 C5   C16  H8   H9
CONECT      C12    4 C7   C14  H10  H11
CONECT      C13    4 C9   C18  C24  H12
CONECT      C14    4 O1   C9   C12  H13
CONECT      C15    4 C6   C18  H14  H15
CONECT      C16    4 O2   C10  C11  H16
CONECT      C17    4 C10  C23  C26  C27
CONECT      C18    4 C13  C15  H17  H18
CONECT      C19    4 C8   C25  H19  H20
CONECT      C20    4 C5   H21  H22  H23
CONECT      C21    4 C6   H24  H25  H26
CONECT      C22    4 C8   H27  H28  H29
CONECT      C23    4 O3   C17  C25  H30
CONECT      C24    4 O4   C13  C28  C29
CONECT      C25    4 C19  C23  H31  H32
CONECT      C26    4 C17  H33  H34  H35
CONECT      C27    4 C17  H36  H37  H38
CONECT      C28    4 C24  C30  H39  H40
CONECT      C29    4 C24  H41  H42  H43
CONECT      C30    4 C28  C31  H44  H45
CONECT      C31    3 C30  C32  H46
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C32  H47  H48  H49
CONECT      C34    4 C32  H50  H51  H52
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C29
CONECT      H44    1 C30
CONECT      H45    1 C30
CONECT      H46    1 C31
CONECT      H47    1 C33
CONECT      H48    1 C33
CONECT      H49    1 C33
CONECT      H50    1 C34
CONECT      H51    1 C34
CONECT      H52    1 C34
END   
HET    97I             86
HETNAM     97I (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentam
HETNAM   2 97I ethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,
HETNAM   3 97I 5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]p
HETNAM   4 97I henanthrene-3,6,12-triol
FORMUL      97I    C30 H52 O4

RESIDUE   97K     30
CONECT      CAT    3 CAS  CAL  H1
CONECT      CAS    3 CAT  CAR  CAO
CONECT      CAR    3 CAS  NAQ  H2
CONECT      NAQ    3 CAR  NAP  H3
CONECT      NAP    2 NAQ  CAO
CONECT      CAO    3 CAS  NAP  CAN
CONECT      CAN    3 CAO  CAM  H4
CONECT      CAM    3 CAN  CAL  H5
CONECT      CAL    3 CAT  CAM  CAD
CONECT      CAD    3 CAL  NAE  NAC
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAE  CAG  CAK
CONECT      CAG    3 CAF  CAH  H6
CONECT      CAH    3 CAG  CAI  H7
CONECT      CAI    3 CAH  CAJ  H8
CONECT      CAJ    3 CAI  CAK  H9
CONECT      CAK    3 CAF  CAJ  CAB
CONECT      CAB    3 CAK  OAA  NAC
CONECT      OAA    1 CAB
CONECT      NAC    3 CAD  CAB  H10
CONECT      H1     1 CAT
CONECT      H2     1 CAR
CONECT      H3     1 NAQ
CONECT      H4     1 CAN
CONECT      H5     1 CAM
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 NAC
END   
HET    97K             30
HETNAM     97K 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
FORMUL      97K    C15 H10 N4 O1

RESIDUE   97L     46
CONECT      N1     3 N    C18 H123
CONECT      N12    3 C19  H21  H3
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C13  N    C19
CONECT      N      2 N1   C17
CONECT      C      3 C1   C1A  C1B
CONECT      O      1 C18
CONECT      C1     3 C    C12  C16
CONECT      S      2 C1D  C1G
CONECT      C12    3 C13  C1   H
CONECT      C14    3 C13  C15  C18
CONECT      C16    3 C15  C1   H12
CONECT      C18    3 N1   O    C14
CONECT      C19    4 N12  C17  H11  H2
CONECT      C1A    3 C    N13 H124
CONECT      C1B    3 C    C1D  N14
CONECT      C1C    4 N14 H113 H212  H31
CONECT      C1D    3 S    C1B  C1E
CONECT      C1E    3 C1D  C1F  C1M
CONECT      C1F    3 C1E  C1G  C1H
CONECT      C1G    3 S    C1F  C1K
CONECT      C1H    3 C1F  C1I H125
CONECT      C1I    3 C1H  C1L H126
CONECT      C1K    3 C1G  C1L H128
CONECT      C1L    3 C1I  C1K H127
CONECT      C1M    2 C1E  N15
CONECT      N13    2 C1A  N14
CONECT      N14    3 C1B  C1C  N13
CONECT      N15    1 C1M
CONECT     H123    1 N1
CONECT      H21    1 N12
CONECT      H3     1 N12
CONECT      H1     1 C15
CONECT      H      1 C12
CONECT      H12    1 C16
CONECT      H11    1 C19
CONECT      H2     1 C19
CONECT     H124    1 C1A
CONECT     H113    1 C1C
CONECT     H212    1 C1C
CONECT      H31    1 C1C
CONECT     H125    1 C1H
CONECT     H126    1 C1I
CONECT     H128    1 C1K
CONECT     H127    1 C1L
END   
HET    97L             46
HETNAM     97L (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-
HETNAM   2 97L 6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carb
HETNAM   3 97L onitrile
FORMUL      97L    C22 H16 N6 O1 S1

RESIDUE   97M     59
CONECT      C19    4 C15  H1   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C7     4 C8   C6   H6   H7
CONECT      C15    4 C19  C14  H8   H9
CONECT      C9     3 C8   C10  H10
CONECT      C6     4 C7   C5   H11  H12
CONECT      C21    4 C22  O20  H13  H14
CONECT      C14    4 C15  C13  H15  H16
CONECT      C10    3 C9   C11  H17
CONECT      C5     4 C6   C4   H18  H19
CONECT      C13    4 C14  C12  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C4     4 C5   C3   H24  H25
CONECT      C12    4 C13  C11  H26  H27
CONECT      C3     4 C4   C2   H28  H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C24    4 C22  O25  H32  H33
CONECT      C22    4 C21  C24  O23  H34
CONECT      O19    1 C1
CONECT      C1     3 C2   O19  O20
CONECT      O20    2 C21  C1
CONECT      O23    2 C22  H35
CONECT      O25    2 C24  H36
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C9
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C10
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C22
CONECT      H35    1 O23
CONECT      H36    1 O25
END   
HET    97M             59
HETNAM     97M (2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
FORMUL      97M    C19 H36 O4

RESIDUE   97N     59
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C15
CONECT      C1     4 C    C2   H4   H5
CONECT      O1     2 C15  C16
CONECT      C2     4 C1   C3   H6   H7
CONECT      O2     2 C17  H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      O3     2 C18  H11
CONECT      C4     4 C3   C5   H12  H13
CONECT      C5     4 C4   C6   H14  H15
CONECT      C6     3 C5   C7   H16
CONECT      C7     3 C6   C8   H17
CONECT      C8     4 C7   C9   H18  H19
CONECT      C9     4 C8   C10  H20  H21
CONECT      C10    4 C9   C11  H22  H23
CONECT      C11    4 C10  C12  H24  H25
CONECT      C12    4 C11  C13  H26  H27
CONECT      C13    4 C12  C14  H28  H29
CONECT      C14    4 C13  C15  H30  H31
CONECT      C15    3 O    O1   C14
CONECT      C16    4 O1   C17  H32  H33
CONECT      C17    4 O2   C16  C18  H34
CONECT      C18    4 O3   C17  H35  H36
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 O2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 O3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C13
CONECT      H29    1 C13
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C18
END   
HET    97N             59
HETNAM     97N (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
FORMUL      97N    C19 H36 O4

RESIDUE   97O     49
CONECT      C2     3 O24  C3   C1
CONECT      O24    2 C2   C25
CONECT      C25    4 O24  H1   H2   H3
CONECT      C3     3 C2   O26  C4
CONECT      O26    2 C3   C27
CONECT      C27    4 O26  H4   H5   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C10  C14  N12
CONECT      C14    3 C11  C19  C15
CONECT      C19    3 C14  C18  H8
CONECT      C18    3 C19  C17  H9
CONECT      C17    3 C18  O20  C16
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H10  H11  H12
CONECT      C16    3 C17  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      N12    3 C11  N13  H15
CONECT      N13    2 N12  C9
CONECT      C9     3 C10  N13  C8
CONECT      C8     4 C9   C7   H17  H18
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     3 C5   C7   C1
CONECT      C1     3 C2   C6   O22
CONECT      O22    2 C1   C23
CONECT      C23    4 O22  H22  H23  H24
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C4
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 N12
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    97O             49
HETNAM     97O 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-
HETNAM   2 97O benzo[e]indazole
FORMUL      97O    C21 H22 N2 O4

RESIDUE   97Q     24
CONECT      C10    3 C09  C11  H1
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  N05  C16
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C11
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C10  C08  H5
CONECT      C11    3 C10  C06  C12
CONECT      C12    4 C11  F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      C16    4 C04  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C03
CONECT      H4     1 C08
CONECT      H5     1 C09
END   
HET    97Q             24
HETNAM     97Q 2,8-bis(trifluoromethyl)quinolin-4-ol
FORMUL      97Q    C11 H5 F6 N1 O1

RESIDUE   97S     44
CONECT      C4     3 C3   N    C5
CONECT      N1     3 C8   C9   H1
CONECT      CL     1 C16
CONECT      C16    3 CL   N3   C17
CONECT      N3     2 C16  C15
CONECT      C15    3 N3   C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C17    3 C16  C18  C13
CONECT      C18    2 C17  N4
CONECT      N4     1 C18
CONECT      C13    3 C14  C17  N2
CONECT      N2     3 C13  C1   H4
CONECT      C1     3 N2   C2   C
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   C8
CONECT      C8     3 N1   C3   C7
CONECT      C9     4 N1   C10  H6   H7
CONECT      C10    4 C9   H8   H9   H10
CONECT      C7     3 C8   C11  C6
CONECT      C11    4 C7   H11  H12  H13
CONECT      C6     3 C7   O    N
CONECT      O      1 C6
CONECT      N      3 C4   C6   C12
CONECT      C12    4 N    H14  H15  H16
CONECT      C5     3 C4   C    H17
CONECT      C      3 C1   C5   H18
CONECT      H1     1 N1
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 N2
CONECT      H5     1 C2
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C5
CONECT      H18    1 C
END   
HET    97S             44
HETNAM     97S 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanyli
HETNAM   2 97S dene-quinolin-6-yl]amino]pyridine-3-carbonitrile
FORMUL      97S    C19 H18 Cl N5 O

RESIDUE   97T     19
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  O09  C12
CONECT      O09    2 C08  N10
CONECT      N10    2 O09  C11
CONECT      C11    3 N10  C12  H6
CONECT      C12    3 C08  C11  H7
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C12
END   
HET    97T             19
HETNAM     97T 2-(1,2-oxazol-5-yl)phenol
FORMUL      97T    C9 H7 N1 O2

RESIDUE   97U     46
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HAM
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H1
CONECT      N      3 CA   CAN  H
CONECT      CAN    3 N    OAX  CAA
CONECT      OAX    1 CAN
CONECT      CAA    3 CAN  CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CLA  CAD
CONECT      CLA    1 CAC
CONECT      CAD    3 CAC  CAG  CAE
CONECT      CAG    4 CAD  CAH  HAG  HAH
CONECT      CAH    4 CAG  CAL  OAI  HAI
CONECT      CAL    4 CAH  HA1  HA2  HA3
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    3 OAI  OAK  CAE
CONECT      OAK    1 CAJ
CONECT      CAE    3 CAD  CAJ  CAF
CONECT      CAF    3 CAA  CAE  OBB
CONECT      OBB    2 CAF  H2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAM    1 CA
CONECT      H1     1 OXT
CONECT      H      1 N
CONECT      HAB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAG
CONECT      HAI    1 CAH
CONECT      HA1    1 CAL
CONECT      HA2    1 CAL
CONECT      HA3    1 CAL
CONECT      H2     1 OBB
END   
HET    97U             46
HETNAM     97U (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-o
HETNAM   2 97U xidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-
HETNAM   3 97U 3-phenyl-propanoic acid
FORMUL      97U    C20 H18 Cl1 N1 O6

RESIDUE   97V     72
CONECT      CAA    4 SAB  H1   H2   H3
CONECT      CAE    3 CAF  SAB  CBO
CONECT      CAF    3 CAE  CAG  H4
CONECT      CAG    3 CAF  CAH  H5
CONECT      CAH    3 CAG  CAI  H6
CONECT      CAI    3 CAH  NAJ  CBO
CONECT      CAK    3 NAJ  NAM  OAL
CONECT      CAN    4 CAO  NAM  H7   H8
CONECT      CAO    3 CAN  CAP  CBB
CONECT      CAP    3 CAO  CAQ  H9
CONECT      CAQ    3 CAP  CAR  H10
CONECT      CAR    3 CAQ  CAS  CBA
CONECT      CAS    3 CAR  NAU  OAT
CONECT      CAV    3 NAU  NAW  NAZ
CONECT      NAJ    3 CAI  CAK  H11
CONECT      NAM    3 CAK  CAN  CBC
CONECT      NAU    3 CAS  CAV  H12
CONECT      NAW    3 CAV  NAX  H13
CONECT      NAX    2 NAW  NAY
CONECT      NAY    2 NAX  NAZ
CONECT      NAZ    2 CAV  NAY
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      OAL    1 CAK
CONECT      OAT    1 CAS
CONECT      SAB    4 CAA  CAE  OAC  OAD
CONECT      CBA    3 CAR  CBB  H14
CONECT      CBB    3 CAO  CBA  H15
CONECT      CBC    3 NAM  CBD  CBN
CONECT      CBD    3 CBC  CBE  H16
CONECT      CBE    3 CBD  CBF  H17
CONECT      CBF    3 CBE  CBG  CBM
CONECT      CBG    4 CBF  CBH  CBL  H18
CONECT      CBH    4 CBG  CBI  H19  H20
CONECT      CBI    4 CBH  CBJ  H21  H22
CONECT      CBJ    4 CBI  CBK  H23  H24
CONECT      CBK    4 CBJ  CBL  H25  H26
CONECT      CBL    4 CBG  CBK  H27  H28
CONECT      CBM    3 CBF  CBN  H29
CONECT      CBN    3 CBC  CBM  H30
CONECT      CBO    3 CAE  CAI  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 NAJ
CONECT      H12    1 NAU
CONECT      H13    1 NAW
CONECT      H14    1 CBA
CONECT      H15    1 CBB
CONECT      H16    1 CBD
CONECT      H17    1 CBE
CONECT      H18    1 CBG
CONECT      H19    1 CBH
CONECT      H20    1 CBH
CONECT      H21    1 CBI
CONECT      H22    1 CBI
CONECT      H23    1 CBJ
CONECT      H24    1 CBJ
CONECT      H25    1 CBK
CONECT      H26    1 CBK
CONECT      H27    1 CBL
CONECT      H28    1 CBL
CONECT      H29    1 CBM
CONECT      H30    1 CBN
CONECT      H31    1 CBO
END   
HET    97V             72
HETNAM     97V 4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carb
HETNAM   2 97V amoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide
FORMUL      97V    C29 H31 N7 O4 S1

RESIDUE   97W     21
CONECT      C10    3 C09  C11  H1
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  C03  C11
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  N05  H4
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C11
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C02  C06
CONECT      C12    4 C08  F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C09
END   
HET    97W             21
HETNAM     97W 7-(trifluoromethyl)quinolin-4-ol
FORMUL      97W    C10 H6 F3 N1 O1

RESIDUE   97X     49
CONECT      N1     1 C2
CONECT      C4     3 C7   C3   C34
CONECT      C7     3 C4   C8   C31
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C11  C3   C9
CONECT      N12    3 C13  C11  N14
CONECT      C13    4 N12  H2   H3   H4
CONECT      C15    3 C16  N14  H5
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  C27
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H6
CONECT      C11    3 C10  N12  C16
CONECT      C16    3 C15  C17  C11
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C2     2 N1   C3
CONECT      C23    3 C21  C29  N24
CONECT      C27    3 C20  N25  O28
CONECT      C29    4 C23  N30  H9   H10
CONECT      C3     3 C4   C10  C2
CONECT      C31    3 C7   C32  H11
CONECT      C32    3 C31  C33  H12
CONECT      C33    3 C32  C34  H13
CONECT      C34    3 C4   C33  H14
CONECT      C9     3 C8   C10  H15
CONECT      N14    2 N12  C15
CONECT      N24    2 C23  N25
CONECT      N25    3 C27  N24  H16
CONECT      N30    3 C29  H17  H18
CONECT      O28    1 C27
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C22
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 C33
CONECT      H14    1 C34
CONECT      H15    1 C9
CONECT      H16    1 N25
CONECT      H17    1 N30
CONECT      H18    1 N30
END   
HET    97X             49
HETNAM     97X (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-
HETNAM   2 97X 6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitri
HETNAM   3 97X le
FORMUL      97X    C24 H18 N6 O1

RESIDUE   97Y     65
CONECT      C13    4 C17  N08  C12  H1
CONECT      C15    4 C12  C14  H2   H3
CONECT      C17    3 C13  C26  C25
CONECT      C20    3 C28  N08  C27
CONECT      C21    4 F01  F02  F03  C18
CONECT      C22    3 N07  C18  H4
CONECT      C24    3 C28  C19  H5
CONECT      C26    3 C17  C33  H6
CONECT      C28    3 C20  C24  H7
CONECT      F01    1 C21
CONECT      F02    1 C21
CONECT      F03    1 C21
CONECT      O04    1 C34
CONECT      O05    2 C37  H8
CONECT      O06    1 C37
CONECT      N07    3 C22  C19  C23
CONECT      N08    3 C13  C20  H9
CONECT      N09    2 C18  C23
CONECT      N10    2 C19  C27
CONECT      N11    3 C34  C35  H10
CONECT      C12    4 C13  C15  C16  H11
CONECT      C14    4 C15  C16  C29  C30
CONECT      C16    4 C12  C14  H12  H13
CONECT      C18    3 C21  C22  N09
CONECT      C19    3 C24  N07  N10
CONECT      C23    3 N07  N09  H14
CONECT      C25    3 C17  C32  H15
CONECT      C27    3 C20  N10  H16
CONECT      C29    4 C14  H17  H18  H19
CONECT      C30    4 C14  H20  H21  H22
CONECT      C31    3 C32  C33  C34
CONECT      C32    3 C25  C31  H23
CONECT      C33    3 C26  C31  H24
CONECT      C34    3 O04  N11  C31
CONECT      C35    4 N11  C36  H25  H26
CONECT      C36    4 C35  C37  H27  H28
CONECT      C37    3 O05  O06  C36
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 O05
CONECT      H9     1 N08
CONECT      H10    1 N11
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C35
CONECT      H26    1 C35
CONECT      H27    1 C36
CONECT      H28    1 C36
END   
HET    97Y             65
HETNAM     97Y N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluorometh
HETNAM   2 97Y yl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-
HETNAM   3 97Y 1-carbonyl}-beta-alanine
FORMUL      97Y    C26 H28 F3 N5 O3

RESIDUE   97Z     40
CONECT      CAS    4 CAT  NAR  H1   H2
CONECT      CAT    4 CAS  OAU  H3   H4
CONECT      OAU    2 CAT  CAV
CONECT      CAV    4 OAU  CAW  H5   H6
CONECT      CAW    4 CAV  NAR  H7   H8
CONECT      NAR    3 CAS  CAW  CAO
CONECT      CAO    3 NAR  CAP  CAN
CONECT      CAP    3 CAO  CAQ  H9
CONECT      CAQ    3 CAP  CAL  H10
CONECT      CAN    3 CAO  CAM  H11
CONECT      CAM    3 CAN  CAL  H12
CONECT      CAL    3 CAQ  CAM  CAD
CONECT      CAD    3 CAL  NAE  NAC
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAE  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H13
CONECT      CAJ    3 CAK  CAI  H14
CONECT      CAI    3 CAJ  CAH  H15
CONECT      CAH    3 CAI  CAG  H16
CONECT      CAG    3 CAF  CAH  CAB
CONECT      CAB    3 CAG  OAA  NAC
CONECT      OAA    1 CAB
CONECT      NAC    3 CAD  CAB  H17
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAV
CONECT      H6     1 CAV
CONECT      H7     1 CAW
CONECT      H8     1 CAW
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 CAK
CONECT      H14    1 CAJ
CONECT      H15    1 CAI
CONECT      H16    1 CAH
CONECT      H17    1 NAC
END   
HET    97Z             40
HETNAM     97Z 2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
FORMUL      97Z    C18 H17 N3 O2

RESIDUE    98     25
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N2   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   O    N1
CONECT      O      1 C4
CONECT      N1     3 C4   C5   H7
CONECT      C5     3 N1   C10  C6
CONECT      C10    3 C5   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H10
CONECT      C7     3 C8   C6   H11
CONECT      C6     3 C5   C7   N2
CONECT      N2     3 C2   C6   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N1
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 N2
END   
HET    98              25
HETNAM     98  (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2
HETNAM   2 98  -one
FORMUL      98     C10 H12 N2 O1

RESIDUE   980     65
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   S4   C24
CONECT      S4     2 C3   C5
CONECT      C5     3 S4   C6   C10
CONECT      C6     3 C2   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   C17
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N11
CONECT      N11    3 C10  C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C17    3 C8   C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  N23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C20 HN23 HN2A
CONECT      C24    4 C3   N25  H24 H24A
CONECT      N25    3 C24  C26  C30
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29  C31
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 N25  C29  H30 H30A
CONECT      C31    3 N28  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C35  O36  H33
CONECT      C35    4 C33  H35 H35A H35B
CONECT      O36    2 C33 HO36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     HO36    1 O36
END   
HET    980             65
HETNAM     980 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morph
HETNAM   2 980 olin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-
HETNAM   3 980 1-yl)-2-hydroxypropan-1-one
FORMUL      980    C23 H30 N8 O3 S1

RESIDUE   981     58
CONECT      CAB    3 CAC  CAJ CLAA
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAL CLAE
CONECT      CAG    4 CAH  NAU  H2   H22
CONECT      CAH    4 CAG  NAI  H3   H23
CONECT      CAJ    3 CAB  CAK  H4
CONECT      CAK    3 CAJ  CAL  H5
CONECT      CAL    3 CAD  CAK  CAM
CONECT      CAM    3 CAL  CAN  CAX
CONECT      CAN    3 CAM  CAO  H6
CONECT      CAO    3 CAN  CAP  CAZ
CONECT      CAP    3 CAO  NAQ  H7
CONECT      CAR    3 CAS  CBD  H8
CONECT      CAS    3 CAR  CAT  FAF
CONECT      CAT    3 CAS  CBF  NAU
CONECT      CAV    4 CAW  NAU  H9   H10
CONECT      CAW    4 CAV  NAI  H11  H12
CONECT      CAX    3 CAM  NAY  OBG
CONECT      CAZ    3 CAO  NAY  NBA
CONECT      CBB    3 NAQ  NBA  NBC
CONECT      CBD    3 CAR  CBE  NBC
CONECT      CBE    3 CBD  CBF  H13
CONECT      CBF    3 CAT  CBE  H14
CONECT      CBH    4 CBI  NAY  H15  H16
CONECT      CBI    4 CBH  H17  H18  H19
CONECT      FAF    1 CAS
CONECT      NAI    3 CAH  CAW  H20
CONECT      NAQ    2 CAP  CBB
CONECT      NAU    3 CAG  CAT  CAV
CONECT      NAY    3 CAX  CAZ  CBH
CONECT      NBA    2 CAZ  CBB
CONECT      NBC    3 CBB  CBD  H21
CONECT      OBG    1 CAX
CONECT     CLAA    1 CAB
CONECT     CLAE    1 CAD
CONECT      H1     1 CAC
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAP
CONECT      H8     1 CAR
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H13    1 CBE
CONECT      H14    1 CBF
CONECT      H15    1 CBH
CONECT      H16    1 CBH
CONECT      H17    1 CBI
CONECT      H18    1 CBI
CONECT      H19    1 CBI
CONECT      H20    1 NAI
CONECT      H21    1 NBC
CONECT      H22    1 CAG
CONECT      H23    1 CAH
END   
HET    981             58
HETNAM     981 6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazi
HETNAM   2 981 n-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      981    C25 H23 Cl2 F1 N6 O1

RESIDUE   982     24
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   HC3
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   S10
CONECT      C6     3 C1   C5   C12
CONECT      S10    2 C5   C11
CONECT      C11    3 S10  C12  C13
CONECT      C12    3 C6   C11  O15
CONECT      C13    3 C11  O14  O21
CONECT      O14    1 C13
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  O20  O22
CONECT      O20    1 C17
CONECT      O21    2 C13  H21
CONECT      O22    2 C17  H22
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 O21
CONECT      H22    1 O22
END   
HET    982             24
HETNAM     982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC AC
HETNAM   2 982 ID
FORMUL      982    C10 H7 N1 O5 S1

RESIDUE   983     84
CONECT      C49    3 C50  C48  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C48  H53
CONECT      C48    3 C49  C53  C47
CONECT      C47    4 C48  O46 H471 H472
CONECT      O46    2 C47  C44
CONECT      C44    3 O46  O45  N43
CONECT      O45    1 C44
CONECT      N43    3 C44  C34 HN43
CONECT      C34    4 N43  C35  C33  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C36  C40  H39
CONECT      C33    4 C34  S32 H331 H332
CONECT      S32    4 C33  O32  O33  N31
CONECT      O32    1 S32
CONECT      O33    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN43    1 N43
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    983             84
HETNAM     983 (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-
HETNAM   2 983 HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIA
HETNAM   3 983 ZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
FORMUL      983    C31 H40 N3 O8 P1 S1

RESIDUE   984     63
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   C16
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C35
CONECT      C5     3 N1   C4   C36
CONECT      C6     4 N1   C7  HC61 HC62
CONECT      C7     4 C6   C10 HC71 HC72
CONECT      C10    4 C7  H101 H102 H103
CONECT      C16    4 C2   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C31
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C16  C20 H211 H212
CONECT      C31    4 N19 H311 H312 H313
CONECT      C35    3 C4   C37  C41
CONECT      C36    3 C5   C47  N51
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39 CL45
CONECT      C39    3 C38  C40 CL46
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT     CL45    1 C38
CONECT     CL46    1 C39
CONECT      C47    3 C36  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 N49  N51  N54
CONECT      N51    2 C36  C50
CONECT      N54    3 C50  C55  H54
CONECT      C55    4 N54  C56  C57  H55
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C55  C56 H571 H572
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
END   
HET    984             63
HETNAM     984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PI
HETNAM   2 984 PERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL
HETNAM   3 984 }AMINE
FORMUL      984    C25 H30 Cl2 N6

RESIDUE   985     47
CONECT      C1     3 N2   C6   C13
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N1
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      N1     3 C3   C2   C7
CONECT      C2     4 N1   C11  H2   H2A
CONECT      C11    4 C2   N3   H11 H11A
CONECT      N3     3 C11  C5   C8
CONECT      C5     4 N3   C14  H5   H5A
CONECT      C14    4 C5   C7   H14 H14A
CONECT      C7     4 N1   C14  H7   H7A
CONECT      C8     4 N3   H8   H8A  H8B
CONECT      C10    3 C16  C15  H10
CONECT      C16    3 C10  C12  H16
CONECT      C12    3 C16  C13  H12
CONECT      C13    3 C1   C12  C17
CONECT      C17    3 C13  C15  H17
CONECT      C15    3 C10  C17  C18
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C9   H19
CONECT      C9     3 C19  O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HO1    1 O1
END   
HET    985             47
HETNAM     985 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]p
HETNAM   2 985 henyl}prop-2-enoic acid
FORMUL      985    C19 H22 N4 O2

RESIDUE   986     25
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N2   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   O    N1
CONECT      O      1 C4
CONECT      N1     3 C4   C5   H7
CONECT      C5     3 N1   C10  C6
CONECT      C10    3 C5   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H10
CONECT      C7     3 C8   C6   H11
CONECT      C6     3 C5   C7   N2
CONECT      N2     3 C2   C6   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N1
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 N2
END   
HET    986             25
HETNAM     986 (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2
HETNAM   2 986 -one
FORMUL      986    C10 H12 N2 O1

RESIDUE   987     59
CONECT      C01    4 C05  H1   H2   H3
CONECT      C05    4 C01  N07  C40  H4
CONECT      N07    3 C05  C08  C38
CONECT      C08    4 N07  C11  H5   H6
CONECT      C11    4 C08  C14  H7   H8
CONECT      C14    4 C11  N16  C38  H9
CONECT      N16    3 C14  S18  H10
CONECT      S18    4 N16  O19  O20  C21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      C21    3 S18  C22  C36
CONECT      C22    3 C21  C24  H11
CONECT      C24    3 C22  C26  H12
CONECT      C26    3 C24  C27  C35
CONECT      C27    3 C26  C29  H13
CONECT      C29    3 C27  CL1  C31
CONECT      CL1    1 C29
CONECT      C31    3 C29  C33  H14
CONECT      C33    3 C31  C35  H15
CONECT      C35    3 C26  C33  C36
CONECT      C36    3 C21  C35  H16
CONECT      C38    3 N07  C14  O39
CONECT      O39    1 C38
CONECT      C40    3 C05  O41  N42
CONECT      O41    1 C40
CONECT      N42    3 C40  C43  C57
CONECT      C43    4 N42  C46  H17  H18
CONECT      C46    4 C43  C49  H19  H20
CONECT      C49    4 C46  C52  H21  H22
CONECT      C52    4 C49  N54  C57  H23
CONECT      N54    3 C52  H24  H25
CONECT      C57    4 N42  C52  H27  H28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 N16
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C31
CONECT      H15    1 C33
CONECT      H16    1 C36
CONECT      H17    1 C43
CONECT      H18    1 C43
CONECT      H19    1 C46
CONECT      H20    1 C46
CONECT      H21    1 C49
CONECT      H22    1 C49
CONECT      H23    1 C52
CONECT      H24    1 N54
CONECT      H25    1 N54
CONECT      H27    1 C57
CONECT      H28    1 C57
END   
HET    987             59
HETSYN     987 GTC000422
HETNAM     987 N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopro
HETNAM   2 987 pan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-s
HETNAM   3 987 ulfonamid e
FORMUL      987    C22 H27 Cl1 N4 O4 S1

RESIDUE   988     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   C19
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    3 C2   C15  H13
CONECT      C15    3 C13  C17  C35
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C3   C17  C22
CONECT      C22    3 C19  C24  C28
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  C26  N50
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C22  C27  H28
CONECT      C35    4 C15  C37  H35 H35A
CONECT      C37    3 C35  C39  C43
CONECT      C39    3 C37  C40  H39
CONECT      C40    3 C39  N41  H40
CONECT      N41    2 C40  C42
CONECT      C42    3 N41  C43  H42
CONECT      C43    3 C37  C42  H43
CONECT      N50    3 C25  O52  O54
CONECT      O52    1 N50
CONECT      O54    1 N50
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    988             41
HETNAM     988 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
FORMUL      988    C21 H15 N3 O2

RESIDUE   989     70
CONECT      O22    2 C21  H22
CONECT      C21    3 O22  O23  C18
CONECT      O23    1 C21
CONECT      C18    3 C21  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C19  C10
CONECT      C19    3 N17  C28  C24
CONECT      C28    3 C19  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C19  C25  C33
CONECT      C33    3 C24  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C10    3 N17  C9   C4
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C3   C36
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C10  C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C36    4 C7   C37 H361 H362
CONECT      C37    4 C36  N41  C40  H37
CONECT      N41    3 C37  C61  H41
CONECT      C61    3 N41  O66  C62
CONECT      O66    1 C61
CONECT      C62    4 C61 H621 H622 H623
CONECT      C40    3 C37  O43  N44
CONECT      O43    1 C40
CONECT      N44    3 C40  C45  H44
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45  C49 H461 H462
CONECT      C49    4 C46  C52 H491 H492
CONECT      C52    4 C49  C55 H521 H522
CONECT      C55    4 C52 H551 H552 H553
CONECT      H22    1 O22
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H35    1 O35
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H44    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    989             70
HETSYN     989 COMPOUND 12; N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHE
HETSYN   2 989 NYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
HETNAM     989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALE
HETNAM   2 989 N-1-YL]-OXALYL-AMINO}-BENZOIC ACID
FORMUL      989    C29 H31 N3 O7

RESIDUE   98B     20
CONECT      N      3 C    H1   H2
CONECT      C      4 N    C7   C1   H4
CONECT      C7     4 C    H5   H6   H7
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C1   C5   H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
END   
HET    98B             20
HETNAM     98B (1S)-1-phenylethanamine
FORMUL      98B    C8 H11 N1

RESIDUE   98C     45
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C10
CONECT      N1     3 C1   C2   H1
CONECT      C2     4 N1   C3   H2   H3
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O2   C8
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   H6   H7   H8
CONECT      C8     3 C6   C9   H9
CONECT      C9     3 C3   C8   H10
CONECT      C10    4 C1   N2   H11  H12
CONECT      N2     3 C10  C11  H13
CONECT      C11    4 N2   C12  H15  H16
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  O3   C17
CONECT      O3     2 C15  C16
CONECT      C16    4 O3   H19  H20  H21
CONECT      C17    3 C15  C18  H22
CONECT      C18    3 C12  C17  H23
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
END   
HET    98C             45
HETNAM     98C N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
FORMUL      98C    C18 H22 N2 O3

RESIDUE   98D     66
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14 H131
CONECT      C15    3 C14  N16  N32
CONECT      C17    3 N16  N18  C25
CONECT      C20    4 C21  C19  O22 H201
CONECT      C21    4 C20 H213 H212 H211
CONECT      C24    3 C23  C25 H241
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 N02 H012 H013 H011
CONECT      N02    3 C01  C03  C36
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C35
CONECT      C06    3 N05  C07  C34
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  N10  C33
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N12  N10  N32
CONECT      C14    3 C13  C15  C30
CONECT      N16    3 C15  C17  N26
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  C23
CONECT      O22    2 C20 H221
CONECT      C23    3 C24  C19 H231
CONECT      C25    3 C17  C24 H251
CONECT      N26    3 N16  C27  C30
CONECT      C27    4 C28  N26 H271 H272
CONECT      C29    3 C28 H291 H292
CONECT      C30    3 C14  N26  O31
CONECT      O31    1 C30
CONECT      N32    2 C15  C11
CONECT      C33    3 C09  C34 H331
CONECT      C34    3 C06  C33 H341
CONECT      C35    4 N05  C36 H351 H352
CONECT      C36    4 N02  C35 H361 H362
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H101    1 N10
CONECT     H221    1 O22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    98D             66
HETNAM     98D 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methyl
HETNAM   2 98D piperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dih
HETNAM   3 98D ydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
FORMUL      98D    C26 H30 N8 O2

RESIDUE   98E     65
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   N4   H3   H4
CONECT      C11    4 C7   C10  H5   H6
CONECT      C12    3 N4   C8   O13
CONECT      C14    4 C5   H7   H8   H9
CONECT      C15    3 C16  C20  N24
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C15  C19  C21
CONECT      C21    4 C20  H12  H13  H14
CONECT      C23    4 C19  N1   H15  H16
CONECT      C25    3 N26  N30  C31
CONECT      C27    3 C28  N26  H17
CONECT      C28    3 C27  C29  C32
CONECT      C29    3 C28  N30  H18
CONECT      N1     3 C2   C23  C6
CONECT      N4     3 C3   C12  C5
CONECT      C5     4 C14  N4   C6   H20
CONECT      C6     4 N1   C5   H21  H22
CONECT      C7     4 C11  C8   H23  H24
CONECT      C8     4 C12  C7   C9   H25
CONECT      C9     4 C8   C10  H26  H27
CONECT      C10    4 C11  C9   H28  H29
CONECT      O13    1 C12
CONECT      CL     1 C17
CONECT      N24    3 C15  C32  H30
CONECT      N26    2 C25  C27
CONECT      N30    2 C25  C29
CONECT      C31    4 C25  H31  H32  H33
CONECT      C32    3 C28  N24  O33
CONECT      O33    1 C32
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 N24
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
END   
HET    98E             65
HETNAM     98E (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpi
HETNAM   2 98E perazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine
HETNAM   3 98E -5-carboxamide
FORMUL      98E    C25 H32 Cl1 N5 O2

RESIDUE   98F     66
CONECT      C10    3 N4   N5   H1
CONECT      C11    3 C12  N5   N6
CONECT      C12    3 C11  C13  N7
CONECT      C13    3 C12  N9   N4
CONECT      C14    3 N7   N6   H2
CONECT      C16    4 C15  C17  F1   H3
CONECT      C15    4 C16  C18  O7   H4
CONECT      C17    4 C16  N6   O5   H5
CONECT      C20    3 C19  P1   H6
CONECT      C7     4 N2   C6   O1   H7
CONECT      N9     3 C13  H8   H9
CONECT      C4     3 N3   N2   H10
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   C3
CONECT      N2     3 C7   C4   C1
CONECT      N1     2 C    C1
CONECT      C6     4 C7   C5   F2   H11
CONECT      C5     4 C6   C8   O10  H13
CONECT      N7     2 C12  C14
CONECT      C8     4 C5   C9   O1   H15
CONECT      N      2 C    C3
CONECT      C      3 N1   N    H16
CONECT      O      1 P
CONECT      C1     3 C2   N2   N1
CONECT      C18    4 C15  C19  O5   H17
CONECT      C19    3 C20  C18  H18
CONECT      C3     3 C2   N    N10
CONECT      C9     4 C8   O2   H19  H20
CONECT      F1     1 C16
CONECT      F2     1 C6
CONECT      N4     2 C10  C13
CONECT      N5     2 C10  C11
CONECT      N6     3 C11  C14  C17
CONECT      O1     2 C7   C8
CONECT      O10    2 C5   P1
CONECT      O2     2 C9   P
CONECT      O22    1 P1
CONECT      O3     2 P    H21
CONECT      O4     2 P1   H22
CONECT      O5     2 C17  C18
CONECT      O7     2 C15  P
CONECT      P      4 O    O2   O3   O7
CONECT      P1     4 C20  O10  O22  O4
CONECT      N10    3 C3   H23  H24
CONECT      H1     1 C10
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C7
CONECT      H8     1 N9
CONECT      H9     1 N9
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H13    1 C5
CONECT      H15    1 C8
CONECT      H16    1 C
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C9
CONECT      H20    1 C9
xxCONECT      H21    1 O3
xxCONECT      H22    1 O4
CONECT      H23    1 N10
CONECT      H24    1 N10
END   
HET    98F             66
HETNAM     98F 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,
HETNAM   2 98F 18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanyli
HETNAM   3 98F dene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatr
HETNAM   4 98F icyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine
FORMUL      98F    C21 H22 F2 N10 O9 P2

RESIDUE   98G     66
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14 H131
CONECT      C15    3 C14  N16  N32
CONECT      C17    3 N16  N18  C25
CONECT      C20    4 C21  C19  O22 H201
CONECT      C21    4 C20 H212 H213 H211
CONECT      C24    3 C23  C25 H241
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 N02 H012 H013 H011
CONECT      N02    3 C01  C03  C36
CONECT      C03    4 N02  C04 H032 H031
CONECT      C04    4 C03  N05 H042 H041
CONECT      N05    3 C04  C06  C35
CONECT      C06    3 N05  C07  C34
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  N10  C33
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N12  N10  N32
CONECT      C14    3 C13  C15  C30
CONECT      N16    3 C15  C17  N26
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  C23
CONECT      O22    2 C20 H221
CONECT      C23    3 C24  C19 H231
CONECT      C25    3 C17  C24 H251
CONECT      N26    3 N16  C27  C30
CONECT      C27    4 C28  N26 H272 H271
CONECT      C29    3 C28 H292 H291
CONECT      C30    3 C14  N26  O31
CONECT      O31    1 C30
CONECT      N32    2 C15  C11
CONECT      C33    3 C09  C34 H331
CONECT      C34    3 C06  C33 H341
CONECT      C35    4 N05  C36 H352 H351
CONECT      C36    4 N02  C35 H361 H362
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H101    1 N10
CONECT     H221    1 O22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    98G             66
HETNAM     98G 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methyl
HETNAM   2 98G piperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dih
HETNAM   3 98G ydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
FORMUL      98G    C26 H30 N8 O2

RESIDUE   98H     79
CONECT      C3     4 O1   C6   H1   H2
CONECT      O1     2 C3   H3
CONECT      C41    4 C32  H4   H5   H6
CONECT      C45    4 C32  H7   H8   H9
CONECT      C49    4 C52  C30  H10  H11
CONECT      C52    3 C49  C27  O53
CONECT      C58    4 C28  C61  H12  H13
CONECT      C12    4 C15  C9   H14  H15
CONECT      C15    4 C12  C17  C72  H16
CONECT      C17    4 C15  C19  C24  H17
CONECT      C19    4 C17  C20  C61  C68
CONECT      C20    4 C19  C21  C27  C64
CONECT      C21    4 C20  C24  H18  H19
CONECT      C24    4 C17  C21  H20  H21
CONECT      C27    3 C52  C20  C28
CONECT      C28    3 C58  C27  C29
CONECT      C29    4 C28  C30  C37  C54
CONECT      C30    4 C49  C29  C32  H22
CONECT      C6     3 C3   C7   C76
CONECT      C7     3 C6   C9   H23
CONECT      C9     4 C12  C7   H24  H25
CONECT      C32    4 C41  C45  C30  C33
CONECT      C33    3 C32  C34  O40
CONECT      C34    4 C33  C37  H26  H27
CONECT      C37    4 C29  C34  H28  H29
CONECT      O40    1 C33
CONECT      O53    1 C52
CONECT      C54    4 C29  H30  H31  H32
CONECT      C61    4 C58  C19  H33  H34
CONECT      C64    4 C20  H35  H36  H37
CONECT      C68    4 C19  H38  H39  H40
CONECT      C72    4 C15  H41  H42  H43
CONECT      C76    4 C6   H44  H45  H46
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 O1
CONECT      H4     1 C41
CONECT      H5     1 C41
CONECT      H6     1 C41
CONECT      H7     1 C45
CONECT      H8     1 C45
CONECT      H9     1 C45
CONECT      H10    1 C49
CONECT      H11    1 C49
CONECT      H12    1 C58
CONECT      H13    1 C58
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C30
CONECT      H23    1 C7
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C54
CONECT      H31    1 C54
CONECT      H32    1 C54
CONECT      H33    1 C61
CONECT      H34    1 C61
CONECT      H35    1 C64
CONECT      H36    1 C64
CONECT      H37    1 C64
CONECT      H38    1 C68
CONECT      H39    1 C68
CONECT      H40    1 C68
CONECT      H41    1 C72
CONECT      H42    1 C72
CONECT      H43    1 C72
CONECT      H44    1 C76
CONECT      H45    1 C76
CONECT      H46    1 C76
END   
HET    98H             79
HETNAM     98H (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5
HETNAM   2 98H -en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,
HETNAM   3 98H 14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,
HETNAM   4 98H 7(4H)-dione
FORMUL      98H    C30 H46 O3

RESIDUE   98J     17
CONECT      C12    3 O14  O13  C3
CONECT      O1     1 C2
CONECT      O14    1 C12
CONECT      O13    2 C12  H13
CONECT      C3     4 C12  C2  H31C H32C
CONECT      C2     3 O1   C3   C9
CONECT      C9     4 C2   C10 H91C H92C
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  H11
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H13    1 O13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 O11
END   
HET    98J             17
HETNAM     98J 5-HYDROXY-3-OXOPENTANOIC ACID
FORMUL      98J    C5 H8 O4

RESIDUE   98K     15
CONECT      CL     1 C02
CONECT      C02    3 CL   N03  N10
CONECT      N03    3 C02  C04  H1
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C04  C08  N10
CONECT      N10    2 C02  C09
CONECT      H1     1 N03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
END   
HET    98K             15
HETNAM     98K 2-chloranyl-1~{H}-benzimidazole
FORMUL      98K    C7 H5 Cl1 N2

RESIDUE   98L     39
CONECT      N1     2 C8   C10
CONECT      N3     3 C13  C11  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C5   C12  C9
CONECT      C8     3 N1   C9   S1
CONECT      C10    3 N1   N2   CL1
CONECT      C13    4 N3   C14  H4   H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 C16  C18  H7
CONECT      C1     3 C6   C2   H8
CONECT      C11    3 N3   C9   N2
CONECT      C12    3 C7   S1   H9
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  O1
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C9     3 C7   C8   C11
CONECT      N2     2 C10  C11
CONECT      O1     2 C16  H14
CONECT      S1     2 C8   C12
CONECT      CL1    1 C10
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C1
CONECT      H9     1 C12
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 O1
END   
HET    98L             39
HETNAM     98L 3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino
HETNAM   2 98L ]methyl}phenol
FORMUL      98L    C19 H14 Cl N3 O S

RESIDUE   98M     69
CONECT      C10    3 C15  N09  C11
CONECT      C15    3 C10  C16 H151
CONECT      C17    3 C08  C16 H171
CONECT      C20    3 N19  N21  N36
CONECT      C22    3 N21  C23  C35
CONECT      C24    3 C26  C23 CL25
CONECT      C26    3 C24  N27  C34
CONECT      C28    4 N27  C29 H281 H282
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C38
CONECT      N03    3 C02  C04  N07
CONECT      C04    4 N03  C05 H042 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05 H061 H062
CONECT      N07    3 N03  C08  C18
CONECT      C08    3 C17  N07  N09
CONECT      N09    2 C10  C08
CONECT      C11    4 C10  C12  O13  C14
CONECT      C12    4 C11 H122 H121 H123
CONECT      O13    2 C11 H131
CONECT      C14    4 C11 H142 H141 H143
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 N07  N19  C38
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  C22 H211
CONECT      C23    3 C22  C24 H231
CONECT     CL25    1 C24
CONECT      N27    3 C26  C28  C33
CONECT      C29    4 C28  N30 H292 H291
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H312 H311 H313
CONECT      C32    4 N30  C33 H322 H321
CONECT      C33    4 N27  C32 H331 H332
CONECT      C34    3 C26  C35 H341
CONECT      C35    3 C22  C34 H351
CONECT      N36    2 C20  C37
CONECT      C37    3 N36  C38 H371
CONECT      C38    3 C02  C18  C37
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H123    1 C12
CONECT     H131    1 O13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H211    1 N21
CONECT     H231    1 C23
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H313    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
END   
HET    98M             69
HETSYN     98M RAC-IV-099
HETNAM     98M 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-
HETNAM   2 98M [6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-y
HETNAM   3 98M l)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
FORMUL      98M    C27 H31 Cl1 N8 O2

RESIDUE   98N     73
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   N3   C10
CONECT      C11    4 C12  C13  C10  H1
CONECT      C12    4 C11  H2   H3   H4
CONECT      C13    4 C11  H5   H6   H7
CONECT      C16    4 C17  N15  H8   H9
CONECT      C17    3 C16  C22  N18
CONECT      C19    3 C20  N18  H10
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C17  C21  H12
CONECT      C24    4 C25  S23  H13  H14
CONECT      C25    4 C24  H15  H16  H17
CONECT      C28    4 C29  N9   H18  H19
CONECT      C29    4 C28  C30  C34  H20
CONECT      C30    4 C29  C31  H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H23
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H24
CONECT      C7     3 C5   O14  N15
CONECT      C8     4 C1   N9   H25  H26
CONECT      N9     3 C28  C8   C10
CONECT      C10    4 C2   C11  N9   H28
CONECT      O14    1 C7
CONECT      N15    3 C16  C7   H29
CONECT      N18    2 C17  C19
CONECT      S23    4 C20  C24  O26  O27
CONECT      O26    1 S23
CONECT      O27    1 S23
CONECT      C31    4 C30  C32  H30  H31
CONECT      C32    4 C31  C33  C35  H32
CONECT      C33    4 C32  C34  H33  H34
CONECT      C34    4 C29  C33  H35  H36
CONECT      C35    4 C32  F36  F37  F38
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      F38    1 C35
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C4
CONECT      H24    1 C6
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H28    1 C10
CONECT      H29    1 N15
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C34
END   
HET    98N             73
HETNAM     98N (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isoprop
HETNAM   2 98N yl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,
HETNAM   3 98N 7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
FORMUL      98N    C27 H35 F3 N4 O3 S1

RESIDUE   98O     84
CONECT      C4     4 C3   N5   C7   H1
CONECT      C6     4 C2   N5   H2   H3
CONECT      N1     3 C2   C26  H4
CONECT      C2     4 C6   N1   C3   H5
CONECT      C3     4 C4   C2   H6   H7
CONECT      N5     3 C4   C6   C17
CONECT      C7     4 C4   N8   H8   H9
CONECT      N8     3 C7   C9   H10
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  C34
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15 CL25
CONECT      C17    3 N5   O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C21  H14
CONECT      C20    4 C19  C21  H15  H16
CONECT      C21    4 C19  C20  H17  H18
CONECT     CL25    1 C16
CONECT      C26    3 N1   O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  N29  C32  H19
CONECT      N29    3 C28  C30  H20
CONECT      C30    4 N29  C31  H22  H23
CONECT      C31    4 C30  C32  F33  H24
CONECT      C32    4 C28  C31  H25  H26
CONECT      F33    1 C31
CONECT      C34    2 C14  C35
CONECT      C35    2 C34  C36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  C39  H28
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C36  C40  H30
CONECT      C42    4 C39  N43  H31  H32
CONECT      N43    3 C42  C44  C48
CONECT      C44    4 N43  C45  H34  H35
CONECT      C45    4 C44  O46  H36  H37
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H38  H39
CONECT      C48    4 N43  C47  H40  H41
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N8
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C28
CONECT      H20    1 N29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C40
CONECT      H30    1 C41
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H38    1 C47
CONECT      H39    1 C47
CONECT      H40    1 C48
CONECT      H41    1 C48
END   
HET    98O             84
HETSYN     98O (2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-
HETSYN   2 98O 4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-
HETSYN   3 98O 1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrr
HETSYN   4 98O olidine-2-carboxamide
HETNAM     98O (2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl
HETNAM   2 98O )phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbon
HETNAM   3 98O yl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
FORMUL      98O    C34 H39 Cl F N5 O4

RESIDUE   98P     54
CONECT      N22    3 C3  HN22 HN2A
CONECT      C3     4 N22  C4   C2   H3
CONECT      C4     3 C3   O26  N23
CONECT      O26    1 C4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C5   C9
CONECT      C5     3 C1   C6   H5
CONECT      C9     3 C1   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N23    3 C4   C10  C16
CONECT      C10    4 N23  C11  C14  H10
CONECT      C11    3 C10  O27  N24
CONECT      O27    1 C11
CONECT      C14    4 C10  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N23  C15  H16 H16A
CONECT      C12    4 C13  N24  H12 H12A
CONECT      C13    3 C12  C17  C21
CONECT      C17    3 C13  N25  H17
CONECT      C18    4 N25  H18 H18A H18B
CONECT      C19    3 C20  N25  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20 CL28
CONECT      N24    3 C11  C12 HN24
CONECT      N25    3 C17  C18  C19
CONECT     CL28    1 C21
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN24    1 N24
END   
HET    98P             54
HETNAM     98P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)met
HETNAM   2 98P hyl]-L-prolinamide
FORMUL      98P    C21 H26 Cl1 N4 O2 1+

RESIDUE   98Q     23
CONECT      C10    3 C09  C11  H1
CONECT      C01    4 O02  H2   H3   H4
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C11
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  N08  H7
CONECT      N08    3 C07  C09  H8
CONECT      C09    3 C10  C05  N08
CONECT      C11    3 C10  C03  C12
CONECT      C12    4 C11  F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 N08
END   
HET    98Q             23
HETNAM     98Q 5-methoxy-6-(trifluoromethyl)-1~{H}-indole
FORMUL      98Q    C10 H8 F3 N1 O1

RESIDUE   98R    116
CONECT      C1     4 C2   O3P  H1   H2
CONECT      C2     4 C1   C3   O2   H3
CONECT      C3     4 C2   O3   H4   H5
CONECT      C11    3 C12  O11  O3
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C18  H20  H21  C20
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33  H23  H24
CONECT      C33    4 C32  C34  H25  H26
CONECT      C34    4 C33  C35  H27  H28
CONECT      C35    4 C34  C36  H29  H30
CONECT      C36    4 C35  C37  H31  H32
CONECT      C37    4 C36  C38  H33  H34
CONECT      C38    4 C37  C39  H35  H36
CONECT      C39    4 C38  C40  H37  H38
CONECT      C40    3 C39  C41  H39
CONECT      C41    3 C40  C42  H40
CONECT      C42    4 C41  C43  H41  H42
CONECT      C43    4 C42  C44  H43  H44
CONECT      C44    4 C43  C45  H45  H46
CONECT      C45    4 C44  C46  H47  H48
CONECT      C46    4 C45  C47  H49  H50
CONECT      C47    4 C46  C48  H51  H52
CONECT      C48    4 C47  H53  H54  H55
CONECT      O11    1 C11
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O31    1 C31
CONECT      O3P    2 C1   H56
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C37
CONECT      H34    1 C37
CONECT      H35    1 C38
CONECT      H36    1 C38
CONECT      H37    1 C39
CONECT      H38    1 C39
CONECT      H39    1 C40
CONECT      H40    1 C41
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C43
CONECT      H45    1 C44
CONECT      H46    1 C44
CONECT      H47    1 C45
CONECT      H48    1 C45
CONECT      H49    1 C46
CONECT      H50    1 C46
CONECT      H51    1 C47
CONECT      H52    1 C47
CONECT      H53    1 C48
CONECT      H54    1 C48
CONECT      H55    1 C48
CONECT      H56    1 O3P
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H57
CONECT      C22    4 C21  C23  H58  H59
CONECT      C23    4 C22  C24  H60  H61
CONECT      C24    4 C23  C25  H62  H63
CONECT      C25    4 C24  C26  H64  H65
CONECT      C26    4 C25  C27  H66  H67
CONECT      C27    4 C26  C28  H68  H69
CONECT      C28    4 C27  H70  H71  H72
CONECT      H22    1 C20
CONECT      H57    1 C21
CONECT      H58    1 C22
CONECT      H59    1 C22
CONECT      H60    1 C23
CONECT      H61    1 C23
CONECT      H62    1 C24
CONECT      H63    1 C24
CONECT      H64    1 C25
CONECT      H65    1 C25
CONECT      H66    1 C26
CONECT      H67    1 C26
CONECT      H68    1 C27
CONECT      H69    1 C27
CONECT      H70    1 C28
CONECT      H71    1 C28
CONECT      H72    1 C28
END   
HET    98R            116
HETNAM     98R [(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] oc
HETNAM   2 98R tadec-10-enoate
FORMUL      98R    C39 H72 O5

RESIDUE   98T     19
CONECT      C10    3 C08  I11  C12
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C05
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  H1   H2   H3
CONECT      C05    3 C02  C06  C12
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C10  C07  O09
CONECT      O09    2 C08  H6
CONECT      I11    1 C10
CONECT      C12    3 C10  C05  H7
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 O09
CONECT      H7     1 C12
END   
HET    98T             19
HETNAM     98T methyl 3-iodanyl-4-oxidanyl-benzoate
FORMUL      98T    C8 H7 I1 O3

RESIDUE   98U     28
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C7
CONECT      C7     3 O3   C8   O7
CONECT      C8     4 C7   H6   H7   H8
CONECT      O7     1 C7
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   H1   O1
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H1     1 C1
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
END   
HET    98U             28
HETNAM     98U 3-O-acetyl-6-deoxy-alpha-L-galactopyranose
FORMUL      98U    C8 H14 O6

RESIDUE   98W     25
CONECT      C10    3 C09  C11  C12
CONECT      C15    4 O14  H1   H2   H3
CONECT      C01    4 O02  H4   H5   H6
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C11
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H8
CONECT      C09    3 C10  C07  H9
CONECT      C11    3 C10  C05  H10
CONECT      C12    3 C10  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C15  C12
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C06
CONECT      H8     1 O08
CONECT      H9     1 C09
CONECT      H10    1 C11
END   
HET    98W             25
HETNAM     98W dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
FORMUL      98W    C10 H10 O5

RESIDUE   98X     26
CONECT      OAF    1 CAZ
CONECT      CAZ    3 OAF  OAI  CBO
CONECT      OAI    2 CAZ  H1
CONECT      CBO    4 CAZ  CAC  OAV  OAW
CONECT      CAC    4 CBO  H2   H3   H4
CONECT      OAV    2 CBO  CBD
CONECT      OAW    2 CBO  CBN
CONECT      CBN    4 OAW  CBD  CBJ  H5
CONECT      CBD    4 OAV  CBN  CAN  H6
CONECT      CAN    3 CBD  CBA  H7
CONECT      CBA    3 CAN  CAY  OAQ
CONECT      CAY    3 CBA  OAE  OAH
CONECT      OAE    2 CAY  H8
CONECT      OAH    1 CAY
CONECT      OAQ    2 CBA  CBJ
CONECT      CBJ    4 CBN  OAQ  H9   H10
CONECT      H1     1 OAI
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CBN
CONECT      H6     1 CBD
CONECT      H7     1 CAN
CONECT      H8     1 OAE
CONECT      H9     1 CBJ
CONECT      H10    1 CBJ
END   
HET    98X             26
HETNAM     98X 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-
HETNAM   2 98X threo-hex-2-enonic acid
FORMUL      98X    C9 H10 O7

RESIDUE   98Z     17
CONECT      C10    3 C09  C11  H1
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  N05  H2
CONECT      N05    3 C04  C06  H3
CONECT      C06    3 N05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C03  C06
CONECT      H1     1 C10
CONECT      H2     1 C04
CONECT      H3     1 N05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C09
END   
HET    98Z             17
HETNAM     98Z 1~{H}-indole-3-carbonitrile
FORMUL      98Z    C9 H6 N2

RESIDUE   990     46
CONECT      F17    1 C16
CONECT      C16    3 F17  C18  C19
CONECT      C18    3 C16  C8   H1
CONECT      C8     3 C18  C21  C7
CONECT      C21    3 C8   N26  C22
CONECT      N26    2 C21  C25
CONECT      C25    3 N26  O27  C24
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  H2   H3   H4
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C19    3 C16  C20  H8
CONECT      C20    3 C19  C7   H9
CONECT      C7     3 C8   C20  C6
CONECT      C6     4 C7   N9   C5   H10
CONECT      N9     3 C6   C1   H11
CONECT      C1     3 N9   O2   C3
CONECT      O2     1 C1
CONECT      C5     4 C6   C4   H12  H13
CONECT      C4     3 C5   N15  C3
CONECT      N15    2 C4   C13
CONECT      C13    3 N15  N14  N12
CONECT      N14    3 C13  H14  H15
CONECT      N12    2 C13  C10
CONECT      C10    3 N12  C3   C11
CONECT      C3     3 C1   C4   C10
CONECT      C11    4 C10  H16  H17  H18
CONECT      H1     1 C18
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C22
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C6
CONECT      H11    1 N9
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 N14
CONECT      H15    1 N14
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
END   
HET    990             46
HETNAM     990 (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)pheny
HETNAM   2 990 l]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
FORMUL      990    C20 H18 F1 N5 O2

RESIDUE   991     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    991             46
HETSYN     991 CRA_10991
HETNAM     991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(C
HETNAM   2 991 YCLOPENTYLOXY)BENZENOLATE
FORMUL      991    C20 H20 Cl1 N3 O2

RESIDUE   992     49
CONECT      C6     3 C21  C5   C8
CONECT      C21    3 C6   C2   H21
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C1   C9
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C21  C3   C7
CONECT      C1     4 N7  H11C H12C H13C
CONECT      C7     3 C2   C10  C14
CONECT      C10    3 C7   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N21
CONECT      C13    3 C12  C14  N22
CONECT      C14    3 C7   C13  H14
CONECT      N21    3 C12  C23  HA
CONECT      N22    2 C13  C23
CONECT      C23    3 N21  N22  O25
CONECT      O25    2 C23  C26
CONECT      C26    3 O25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  C18
CONECT      C31    3 C26  C30  H31
CONECT      C32    4 C29 H321 H322 H323
CONECT      CL1    1 C10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 N7   C8   H9
CONECT      C18    3 C30  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      H21    1 C21
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      HA     1 N21
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H19    1 O19
END   
HET    992             49
HETNAM     992 5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-
HETNAM   2 992 2-yl]oxy]-2-methyl-benzoic acid
FORMUL      992    C24 H18 Cl1 N3 O3

RESIDUE   993     55
CONECT      C35    4 N34 H351 H352 H353
CONECT      N34    3 C35  C33 HN34
CONECT      C33    3 N34  N32  N29
CONECT      N32    2 C33  C31
CONECT      C31    3 N32  C30  H31
CONECT      C30    3 C31  N29  H30
CONECT      N29    3 C33  C30  C28
CONECT      C28    4 N29  C25 H281 H282
CONECT      C25    3 C28  C26  C24
CONECT      C26    3 C25  CL3  C22
CONECT      CL3    1 C26
CONECT      C24    3 C25  S23  H24
CONECT      S23    2 C24  C22
CONECT      C22    3 C26  S23  C20
CONECT      C20    3 C22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C12 HN19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  O17  C14
CONECT      O17    2 C13  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  O10  N7
CONECT      O10    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     3 N7   C6   N2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   CL1  C3
CONECT      CL1    1 C4
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C1   C3
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HN34    1 N34
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 C24
CONECT     HN19    1 N19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    993             55
HETNAM     993 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHEN
HETNAM   2 993 E-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLC
HETNAM   3 993 ARBAMOYL)-6-METHOXY-PHENYL]-AMIDE
FORMUL      993    C23 H19 Cl3 N6 O3 S1

RESIDUE   994     54
CONECT      C1     3 C2   C6   O22
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O17
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C32
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  H14
CONECT      N15    2 C10  C14
CONECT      O17    2 C6   C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      O22    2 C1   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C32    3 C12  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    2 C35  C37
CONECT      C37    3 C32  N36  N41
CONECT      N41    3 C37  C42 HN41
CONECT      C42    3 N41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN41    1 N41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    994             54
HETNAM     994 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,
HETNAM   2 994 3,5-triazin-2-amine
FORMUL      994    C23 H22 N6 O3

RESIDUE   995     66
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   C6   N2   HY
CONECT      CZ     3 CX   S1   N1
CONECT      OX     1 CX
CONECT      S1     2 CZ   C2
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      N1     2 CZ   C3
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C19  H71  H72
CONECT      N2     3 CY   C8   HN2
CONECT      C8     3 N2   C9   O3
CONECT      C9     4 C8   C10  N3   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C9   C13  HN3
CONECT      C13    3 N3   C14  O2
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      O2     1 C13
CONECT      O3     1 C8
CONECT      C19    4 C7   N4  H191 H192
CONECT      N4     3 C19  C20  HN4
CONECT      C20    4 N4   N5   N6   H20
CONECT      N5     3 C20 HN51 HN52
CONECT      N6     3 C20 HN61 HN62
CONECT      HY     1 CY
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    995             66
HETNAM     995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-C
HETNAM   2 995 ARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
FORMUL      995    C20 H36 N6 O3 S1

RESIDUE   996     72
CONECT      O21    1 C6
CONECT      C6     3 O21  C5   N7
CONECT      C5     4 C6   H1   H2   H3
CONECT      N7     3 C6   C8   H4
CONECT      C8     4 N7   C13  C9   H5
CONECT      C13    4 C8   C22  H6   H7
CONECT      C22    3 C13  C23  C27
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C24  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C22  C26  H12
CONECT      C9     4 C8   O1   C10  H13
CONECT      O1     2 C9   H14
CONECT      C10    4 C9   N11  H15  H16
CONECT      N11    3 C10  C12  H17
CONECT      C12    4 N11  C17  C15  H19
CONECT      C17    3 C12  C16  C18
CONECT      C16    3 C17  C14  N20
CONECT      C14    4 C16  C2   H20  H21
CONECT      C2     4 C14  C3   C4   C15
CONECT      C3     4 C2   H22  H23  H24
CONECT      C4     4 C2   H25  H26  H27
CONECT      C15    4 C12  C2   H28  H29
CONECT      N20    2 C16  N19
CONECT      N19    3 N20  C18  C28
CONECT      C18    3 C17  N19  H30
CONECT      C28    4 N19  C29  H31  H32
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H33  H34  H35
CONECT      C31    4 C29  H36  H37  H38
CONECT      C32    4 C29  H39  H40  H41
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C9
CONECT      H14    1 O1
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N11
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C18
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C32
END   
HET    996             72
HETNAM     996 N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl
HETNAM   2 996 -4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-
HETNAM   3 996 phenylbutan-2-yl]acetamide
FORMUL      996    C26 H40 N4 O2

RESIDUE   997     81
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H43
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H35
CONECT      N5     3 C2   C10  HN5
CONECT      C6     4 C2   C11  HS1  HS2
CONECT      C7     4 C3   C11  HW1  HW2
CONECT      C8     3 C3   C12  H36
CONECT      C9     3 C4   C12  H34
CONECT      C10    3 N5   C13  O14
CONECT      C11    4 C6   C7   HV1  HV2
CONECT      C12    3 C8   C9   H33
CONECT      C13    4 C10  N15  C16  HPA
CONECT      O14    1 C10
CONECT      N15    3 C13  C17  C18
CONECT      C16    4 C13  C19  HP1  HP2
CONECT      C17    3 N15  C20  O21
CONECT      C18    4 N15  C19  HR1  HR2
CONECT      C19    4 C16  C18  OQ2  HQ1
CONECT      C20    4 C17  N22  C23  HTA
CONECT      O21    1 C17
CONECT      N22    3 C20  C24 HN22
CONECT      C23    4 C20  C25  C26  C27
CONECT      C24    3 N22  C28  O29
CONECT      C25    4 C23 HT11 HT12 HT13
CONECT      C26    4 C23 HT21 HT22 HT23
CONECT      C27    4 C23 HT31 HT32 HT33
CONECT      C28    4 C24  N30  C31  HAA
CONECT      O29    1 C24
CONECT      N30    3 C28  CNM  H30
CONECT      C31    4 C28  HB1  HB2  HB3
CONECT      CNM    4 N30  HM1  HM2  HM3
CONECT      OQ2    2 C19  C
CONECT      C      3 OQ2  C5   C22
CONECT      C5     3 C    C14  HD1
CONECT      C14    3 C5   C15  HE1
CONECT      C15    3 C14  C21  HZ
CONECT      C21    3 C15  C22  HE2
CONECT      C22    3 C    C21  HD2
CONECT      H43    1 C2
CONECT      H35    1 C4
CONECT      HN5    1 N5
CONECT      HS1    1 C6
CONECT      HS2    1 C6
CONECT      HW1    1 C7
CONECT      HW2    1 C7
CONECT      H36    1 C8
CONECT      H34    1 C9
CONECT      HV1    1 C11
CONECT      HV2    1 C11
CONECT      H33    1 C12
CONECT      HPA    1 C13
CONECT      HP1    1 C16
CONECT      HP2    1 C16
CONECT      HR1    1 C18
CONECT      HR2    1 C18
CONECT      HQ1    1 C19
CONECT      HTA    1 C20
CONECT     HN22    1 N22
CONECT     HT11    1 C25
CONECT     HT12    1 C25
CONECT     HT13    1 C25
CONECT     HT21    1 C26
CONECT     HT22    1 C26
CONECT     HT23    1 C26
CONECT     HT31    1 C27
CONECT     HT32    1 C27
CONECT     HT33    1 C27
CONECT      HAA    1 C28
CONECT      H30    1 N30
CONECT      HB1    1 C31
CONECT      HB2    1 C31
CONECT      HB3    1 C31
CONECT      HM1    1 CNM
CONECT      HM2    1 CNM
CONECT      HM3    1 CNM
CONECT      HD1    1 C5
CONECT      HE1    1 C14
CONECT      HZ     1 C15
CONECT      HE2    1 C21
CONECT      HD2    1 C22
END   
HET    997             81
HETSYN     997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRA
HETSYN   2 997 HYDRONAPHTHALEN-1-YL)PROLINAMIDE
HETNAM     997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY
HETNAM   2 997 L]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETR
HETNAM   3 997 AHYDRO-NAPHTHALEN-1-YL)-AMIDE
FORMUL      997    C31 H42 N4 O4

RESIDUE   998     70
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H43
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H35
CONECT      N5     3 C2   C10  H44
CONECT      C6     4 C2   C11  HS1  HS2
CONECT      C7     4 C3   C11  HW1  HW2
CONECT      C8     3 C3   C12  H36
CONECT      C9     3 C4   C12  H34
CONECT      C10    3 N5   C13  O14
CONECT      C11    4 C6   C7   HV1  HV2
CONECT      C12    3 C8   C9   H33
CONECT      C13    4 C10  N15  C16  HPA
CONECT      O14    1 C10
CONECT      N15    3 C13  C17  C18
CONECT      C16    4 C13  C19  HP1  HP2
CONECT      C17    3 N15  C20  O21
CONECT      C18    4 N15  C19  HR1  HR2
CONECT      C19    4 C16  C18  HQ1  HQ2
CONECT      C20    4 C17  N22  C23  HTA
CONECT      O21    1 C17
CONECT      N22    3 C20  C24  H53
CONECT      C23    4 C20  C25  C26  C27
CONECT      C24    3 N22  C28  O29
CONECT      C25    4 C23 HT11 HT12 HT13
CONECT      C26    4 C23 HT21 HT22 HT23
CONECT      C27    4 C23 HT31 HT32 HT33
CONECT      C28    4 C24  N30  C31  HAA
CONECT      O29    1 C24
CONECT      N30    3 C28  CNM  H67
CONECT      C31    4 C28  HB1  HB2  HB3
CONECT      CNM    4 N30  HM1  HM2  HM3
CONECT      H43    1 C2
CONECT      H35    1 C4
CONECT      H44    1 N5
CONECT      HS1    1 C6
CONECT      HS2    1 C6
CONECT      HW1    1 C7
CONECT      HW2    1 C7
CONECT      H36    1 C8
CONECT      H34    1 C9
CONECT      HV1    1 C11
CONECT      HV2    1 C11
CONECT      H33    1 C12
CONECT      HPA    1 C13
CONECT      HP1    1 C16
CONECT      HP2    1 C16
CONECT      HR1    1 C18
CONECT      HR2    1 C18
CONECT      HQ1    1 C19
CONECT      HQ2    1 C19
CONECT      HTA    1 C20
CONECT      H53    1 N22
CONECT     HT11    1 C25
CONECT     HT12    1 C25
CONECT     HT13    1 C25
CONECT     HT21    1 C26
CONECT     HT22    1 C26
CONECT     HT23    1 C26
CONECT     HT31    1 C27
CONECT     HT32    1 C27
CONECT     HT33    1 C27
CONECT      HAA    1 C28
CONECT      H67    1 N30
CONECT      HB1    1 C31
CONECT      HB2    1 C31
CONECT      HB3    1 C31
CONECT      HM1    1 CNM
CONECT      HM2    1 CNM
CONECT      HM3    1 CNM
END   
HET    998             70
HETSYN     998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY
HETSYN   2 998 L]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAP
HETSYN   3 998 HTHALEN-1-YL)-AMIDE
HETNAM     998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHT
HETNAM   2 998 HALEN-1-YL)PROLINAMIDE
FORMUL      998    C25 H38 N4 O3

RESIDUE   999     17
CONECT      OD2    2 CG   H1
CONECT      CG     3 OD2  OD1  CB
CONECT      OD1    1 CG
CONECT      CB     4 CG   OB   CA   HB
CONECT      OB     2 CB   H3
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H1     1 OD2
CONECT      HB     1 CB
CONECT      H3     1 OB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    999             17
HETNAM     999 (3S)-3-hydroxy-D-aspartic acid
FORMUL      999    C4 H7 N1 O5

RESIDUE   99A     71
CONECT      C15    4 C8  H151 H152 H153
CONECT      C8     3 C15  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C14  C11
CONECT      C14    3 C10  O2   N2
CONECT      O2     1 C14
CONECT      N2     3 C14 H21N H22N
CONECT      C11    3 C10  C13  C12
CONECT      C13    4 C11 H131 H132 H133
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      N1     3 C6   C5   H1
CONECT      C5     4 N1   C30  C4   H5
CONECT      C30    4 C5   C29 H301 H302
CONECT      C4     4 C5   C1  H41C H42C
CONECT      C1     4 C4   C2   N3   HA
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C29 H31C H32C
CONECT      C29    4 C30  C3   N3   H29
CONECT      N3     3 C1   C29  C16
CONECT      C16    3 N3   C17  N5
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      N5     2 C16  C28
CONECT      C28    3 N5   C19  H28
CONECT      C19    3 C18  C28  C20
CONECT      C20    3 C19  O3   N4
CONECT      O3     1 C20
CONECT      N4     3 C20  C21  H4
CONECT      C21    4 N4   C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H9     1 C9
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H12    1 C12
CONECT      H1     1 N1
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H29    1 C29
CONECT      HA     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H28    1 C28
CONECT      H4     1 N4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H5     1 C5
END   
HET    99A             71
HETNAM     99A N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabi
HETNAM   2 99A cyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxa
HETNAM   3 99A mide
FORMUL      99A    C30 H33 N5 O3

RESIDUE   99B     74
CONECT      C1     4 N1   C2   C4   H1
CONECT      N1     3 C1   C5   HN1
CONECT      O1     1 C8
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 C19
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C11  C12  C16
CONECT      O3     1 C26
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     2 C16  C17
CONECT      C5     3 N1   C6   C25
CONECT      N5     3 C26  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C28
CONECT      C8     3 O1   N2   C7
CONECT      C9     4 N2   C10  C13  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 N3   C10  C15  H11
CONECT      C12    4 N3   C13  C14  H12
CONECT      C13    4 C9   C12  H13 H13A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    3 N3   N4   C23
CONECT      C17    3 N4   C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 O2   C18  C20
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C20  C21  H22 H22A
CONECT      C23    3 C16  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      C25    3 C5   C26  C27
CONECT      C26    3 O3   N5   C25
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C7   C27  C29
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    99B             74
HETNAM     99B 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylc
HETNAM   2 99B arbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-me
HETNAM   3 99B thylbenzene-1,4-dicarboxamide
FORMUL      99B    C29 H37 N5 O3

RESIDUE   99C     40
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   C12  H4
CONECT      C4     4 C2   C5   H5   H6
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    4 C3   O2   H14  H15
CONECT      O2     2 C12  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     2 P1   P2
CONECT      O4     2 P1   H16
CONECT      O5     1 P1
CONECT      P2     4 O3   O6   O7   O8
CONECT      O6     2 P2   H17
CONECT      O7     2 P2   H18
CONECT      O8     1 P2
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
xxCONECT      H16    1 O4
xxCONECT      H17    1 O6
xxCONECT      H18    1 O7
END   
HET    99C             40
HETNAM     99C (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl 
HETNAM   2 99C trihydrogen diphosphate
FORMUL      99C    C12 H18 O8 P2

RESIDUE   99E     49
CONECT      O1     2 C18  H1
CONECT      C11    3 C3   C13  C17
CONECT      C21    3 C16  C20  H2
CONECT      C7     4 C8   C6   H3   H4
CONECT      C8     4 C7   H5   H6   H7
CONECT      C10    4 C9   H8   H9   H10
CONECT      C1     3 C2   N13  O15
CONECT      C2     3 C1   N3   C6
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 N3   C5   C12
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C7   C2   C5
CONECT      C9     3 C10  C5   O16
CONECT      C12    4 C4   H12  H13  H14
CONECT      N13    3 C1   C3   H15
CONECT      O15    1 C1
CONECT      O16    1 C9
CONECT      C3     4 C11  N13  H16  H17
CONECT      C13    3 C11  C14  O22
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C21  C15  C17
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 O1   C17  C19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C21  C19  H21
CONECT      O22    2 C13  H22
CONECT      H1     1 O1
CONECT      H2     1 C21
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N3
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N13
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 O22
END   
HET    99E             49
HETNAM     99E ~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethan
HETNAM   2 99E oyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
FORMUL      99E    C21 H22 N2 O4

RESIDUE   99I     84
CONECT      N1     3 C2   C26  H1
CONECT      C2     4 N1   C6   C3   H2
CONECT      C4     4 C7   C3   N5   H3
CONECT      C6     4 C2   N5   H4   H5
CONECT      C7     4 C4   N8   H6   H7
CONECT      C9     3 N8   O10  C11
CONECT      C3     4 C2   C4   H8   H9
CONECT      F1     1 C15
CONECT      N5     3 C4   C6   C17
CONECT      N8     3 C7   C9   H10
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  C34
CONECT      C15    3 F1   C14  C16
CONECT      C16    3 C11  C15  H13
CONECT      C17    3 N5   O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C21  H14
CONECT      C20    4 C19  C21  H15  H16
CONECT      C21    4 C19  C20  H17  H18
CONECT      C26    3 N1   O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  N29  C32  H19
CONECT      N29    3 C28  C30  H20
CONECT      C30    4 N29  C31  H22  H23
CONECT      C31    4 C30  C32  F33  H24
CONECT      C32    4 C28  C31  H25  H26
CONECT      F33    1 C31
CONECT      C34    2 C14  C35
CONECT      C35    2 C34  C36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  C39  H28
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C36  C40  H30
CONECT      C42    4 C39  N43  H31  H32
CONECT      N43    3 C42  C44  C48
CONECT      C44    4 N43  C45  H34  H35
CONECT      C45    4 C44  O46  H36  H37
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H38  H39
CONECT      C48    4 N43  C47  H40  H41
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 N8
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C28
CONECT      H20    1 N29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C40
CONECT      H30    1 C41
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H38    1 C47
CONECT      H39    1 C47
CONECT      H40    1 C48
CONECT      H41    1 C48
END   
HET    99I             84
HETSYN     99I (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoran
HETSYN   2 99I yl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]
HETSYN   3 99I carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrro
HETSYN   4 99I lidine-2-carboxamide
HETNAM     99I (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluor
HETNAM   2 99I o-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)meth
HETNAM   3 99I yl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
FORMUL      99I    C34 H39 F2 N5 O4

RESIDUE   99J     66
CONECT      C10    3 C09  C11 H101
CONECT      N12    3 C13  C11 H121
CONECT      C13    3 N12  N14  N25
CONECT      C15    3 N14  C16 H151
CONECT      C17    3 C16  O18  N19
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21 H221 H222
CONECT      C24    3 C16  N23  N25
CONECT      C26    3 N23  N27  C31
CONECT      C28    3 N27  C29  C32
CONECT      C01    4 N02 H012 H013 H011
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04 H032 H031
CONECT      C04    4 C03  N05 H042 H041
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07 H062 H061
CONECT      C07    4 N02  C06 H071 H072
CONECT      C08    3 N05  C09  C39
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  N12  C38
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C17  C24
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  N23
CONECT      N23    3 C24  C26  N19
CONECT      N25    2 C13  C24
CONECT      N27    2 C26  C28
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C26  C30 H311
CONECT      C32    4 C28  O33  C34 H321
CONECT      O33    2 C32 H331
CONECT      C34    4 C32  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      C38    3 C11  C39 H381
CONECT      C39    3 C08  C38 H391
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 O33
CONECT     H381    1 C38
CONECT     H391    1 C39
END   
HET    99J             66
HETSYN     99J RAC-IV-016
HETNAM     99J 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-e
HETNAM   2 99J n-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrid
HETNAM   3 99J in-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
FORMUL      99J    C26 H27 F3 N8 O2

RESIDUE   99K     27
CONECT      O1     1 N2
CONECT      O3     1 N2
CONECT      C11    3 C16  N10  N12
CONECT      C13    3 C14  N12  H1
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C11  C15  CL
CONECT      C18    4 C14  F19  F20  F21
CONECT      N2     3 O1   O3   C4
CONECT      C4     3 N2   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   N8   H5
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   N10
CONECT      N10    3 C11  C9   H6
CONECT      N12    2 C11  C13
CONECT      CL     1 C16
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 N10
END   
HET    99K             27
HETNAM     99K 3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluorometh
HETNAM   2 99K yl)pyridin-2-amine
FORMUL      99K    C11 H6 Cl1 F3 N4 O2

RESIDUE   99L     45
CONECT      C10    3 C09  C11 H101
CONECT      C20    4 C21  N18 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C24    4 N18  C23 H242 H241
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  N03  C08
CONECT      N03    3 C02  C04  C14
CONECT      C04    3 N03  C09  O13
CONECT      C05    3 C01  C06  C12
CONECT      C06    3 C05  C07  S15
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C02  C07 H081
CONECT      C09    3 C10  C01  C04
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C05  C11 H121
CONECT      O13    1 C04
CONECT      C14    4 N03  C19 H142 H141
CONECT      S15    4 C06  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 C20  C24  S15
CONECT      C19    4 C14 H192 H193 H191
CONECT      C23    4 C22  C24  O25 H231
CONECT      O25    2 C23 H251
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 O25
END   
HET    99L             45
HETNAM     99L 1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo
HETNAM   2 99L [cd]indol-2-one
FORMUL      99L    C18 H20 N2 O4 S1

RESIDUE   99M     65
CONECT      C10    3 C15  N09  C11
CONECT      C15    3 C10  C16 H151
CONECT      C17    3 C08  C16 H171
CONECT      C20    3 N19  N21  N34
CONECT      C22    3 N21  C23  C33
CONECT      C24    3 C23  C25 H241
CONECT      C28    4 C27  O29 H281 H282
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C36
CONECT      N03    3 C02  C04  N07
CONECT      C04    4 N03  C05 H042 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05 H062 H061
CONECT      N07    3 N03  C08  C18
CONECT      C08    3 C17  N07  N09
CONECT      N09    2 C10  C08
CONECT      C11    4 C10  C12  O13  C14
CONECT      C12    4 C11 H122 H121 H123
CONECT      O13    2 C11 H131
CONECT      C14    4 C11 H141 H142 H143
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 N07  N19  C36
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  C22 H211
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  N26  C32
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 C28  N26 H271 H272
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    3 C25  C33 H321
CONECT      C33    3 C22  C32 H331
CONECT      N34    2 C20  C35
CONECT      C35    3 N34  C36 H351
CONECT      C36    3 C02  C18  C35
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H123    1 C12
CONECT     H131    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H211    1 N21
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
END   
HET    99M             65
HETSYN     99M RAC-IV-050
HETNAM     99M 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morphol
HETNAM   2 99M in-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H
HETNAM   3 99M -pyrazolo [3,4-d]pyrimidin-3-one
FORMUL      99M    C26 H29 N7 O3

RESIDUE   99N    103
CONECT      O2     2 S1   H57
CONECT      O3     1 S1
CONECT      C41    4 C12  H1   H2   H3
CONECT      C42    4 C43  C10  H4   H5
CONECT      C43    3 C42  C44  H6
CONECT      C44    3 C43  C45  C8
CONECT      C45    4 C44  C5   H7   H8
CONECT      C46    4 C8   H9   H10  H11
CONECT      C11    4 C12  C15  C10  H12
CONECT      C12    4 C41  C11  C13  C39
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C11  C14  H16  H17
CONECT      C16    4 C13  C17  C38  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    3 C18  O20  N21
CONECT      C22    4 C23  N21  H23  H24
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C30    4 O29  C31  H29  H30
CONECT      S1     4 O2   O3   O4   O47
CONECT      O4     2 S1   C5
CONECT      C5     4 C45  O4   C6   H31
CONECT      C6     4 C5   C7   H32  H33
CONECT      C7     4 C6   C8   H34  H35
CONECT      C8     4 C44  C46  C7   C9
CONECT      C9     4 C8   C10  C40  H36
CONECT      C10    4 C42  C11  C9   H37
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H38
CONECT      O29    2 C26  C30
CONECT      C31    4 C30  N32  H39  H40
CONECT      N32    3 C31  C33  C37
CONECT      C33    4 N32  C34  H42  H43
CONECT      C34    4 C33  O35  H44  H45
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37  H46  H47
CONECT      C37    4 N32  C36  H48  H49
CONECT      C38    4 C16  H50  H51  H52
CONECT      C39    4 C12  C40  H53  H54
CONECT      C40    4 C9   C39  H55  H56
CONECT      O47    1 S1
CONECT      H1     1 C41
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C42
CONECT      H5     1 C42
CONECT      H6     1 C43
CONECT      H7     1 C45
CONECT      H8     1 C45
CONECT      H9     1 C46
CONECT      H10    1 C46
CONECT      H11    1 C46
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C9
CONECT      H37    1 C10
CONECT      H38    1 N21
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H48    1 C37
CONECT      H49    1 C37
CONECT      H50    1 C38
CONECT      H51    1 C38
CONECT      H52    1 C38
CONECT      H53    1 C39
CONECT      H54    1 C39
CONECT      H55    1 C40
CONECT      H56    1 C40
CONECT      H57    1 O2
END   
HET    99N            103
HETNAM     99N [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-
HETNAM   2 99N dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phen
HETNAM   3 99N yl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,
HETNAM   4 99N 9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phen
HETNAM   5 99N anthren-3-yl] hydrogen sulfate
FORMUL      99N    C37 H56 N2 O7 S1

RESIDUE   99O     45
CONECT      C10    3 C09  C11 H101
CONECT      C20    4 C21  N18 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C24    4 N18  C23 H241 H242
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  N03  C08
CONECT      N03    3 C02  C04  C14
CONECT      C04    3 N03  C09  O13
CONECT      C05    3 C01  C06  C12
CONECT      C06    3 C05  C07  S15
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C02  C07 H081
CONECT      C09    3 C10  C01  C04
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C05  C11 H121
CONECT      O13    1 C04
CONECT      C14    4 N03  C19 H142 H141
CONECT      S15    4 C06  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 C20  C24  S15
CONECT      C19    4 C14 H193 H191 H192
CONECT      C23    4 C22  C24  O25 H231
CONECT      O25    2 C23 H251
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H251    1 O25
END   
HET    99O             45
HETNAM     99O 1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo
HETNAM   2 99O [cd]indol-2-one
FORMUL      99O    C18 H20 N2 O4 S1

RESIDUE   99P     50
CONECT      N4     3 C3   H4   H5
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H7
CONECT      C12    3 C1   C11  H11
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  H9
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H12
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H16  H17
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 N6   C20  H20  H21
CONECT      N16    3 C14  C17  H13
CONECT      C17    4 N16  C18  H14  H15
CONECT      C18    3 C17  C22  C26
CONECT      C22    3 C18  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C18  C25  H25
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H3     1 C3
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H7     1 C8
CONECT      H11    1 C12
CONECT      H8     1 C9
CONECT      H10    1 C11
CONECT      H9     1 C10
CONECT      H12    1 C13
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H13    1 N16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
END   
HET    99P             50
HETNAM     99P D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide
FORMUL      99P    C20 H24 N4 O2

RESIDUE   99R     46
CONECT      C10    3 C09  C11 H101
CONECT      C20    4 C21  N18 H202 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C24    4 N18  C23 H241 H242
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  N03  C08
CONECT      N03    3 C02  C04  C14
CONECT      C04    3 N03  C09  O13
CONECT      C05    3 C01  C06  C12
CONECT      C06    3 C05  C07  S15
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C02  C07 H081
CONECT      C09    3 C10  C01  C04
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C05  C11 H121
CONECT      O13    1 C04
CONECT      C14    4 N03  C19 H141 H142
CONECT      S15    4 C06  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 C20  C24  S15
CONECT      C19    4 C14 H192 H191 H193
CONECT      C23    4 C22  C24  N25 H231
CONECT      N25    3 C23 H251 H252
CONECT     H101    1 C10
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H193    1 C19
CONECT     H231    1 C23
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    99R             46
HETNAM     99R 6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[c
HETNAM   2 99R d]indol-2-one
FORMUL      99R    C18 H21 N3 O3 S1

RESIDUE   99S     54
CONECT      O31    1 C30
CONECT      C30    3 O31  O32  C28
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  H1   H2   H3
CONECT      C28    3 C30  C27  S29
CONECT      C27    3 C28  C26  H4
CONECT      C26    3 C27  C25  H5
CONECT      S29    2 C28  C25
CONECT      C25    3 C26  S29  C21
CONECT      C21    3 C25  C20  C22
CONECT      C20    3 C21  C19  H6
CONECT      C19    3 C20  C23  C18
CONECT      C23    2 C19  N24
CONECT      N24    1 C23
CONECT      C18    3 C19  C17  H7
CONECT      C22    3 C21  C17  H8
CONECT      C17    3 C18  C22  C4
CONECT      C4     4 C17  C14  C3   C5
CONECT      C14    4 C4   C16  C15  H9
CONECT      C16    4 C14  H10  H11  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      C3     3 C4   C8   C2
CONECT      C8     2 C3   N9
CONECT      N9     1 C8
CONECT      C2     3 C3   N7   O1
CONECT      N7     3 C2   H16  H17
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C13  N11
CONECT      C13    4 C10  H18  H19  H20
CONECT      N11    3 C10  N12  H21
CONECT      N12    2 N11  C6
CONECT      C6     3 C5   N12  O1
CONECT      O1     2 C2   C6
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C33
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C20
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N7
CONECT      H17    1 N7
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 N11
END   
HET    99S             54
HETNAM     99S methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-
HETNAM   2 99S yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl
HETNAM   3 99S }thiophene-2-carboxylate
FORMUL      99S    C24 H21 N5 O3 S1

RESIDUE   99T     46
CONECT      O32    1 C3
CONECT      C3     3 O32  O31  CA3
CONECT      O31    2 C3   H1
CONECT      CA3    4 C3   N3   H2   H3
CONECT      N3     3 CA3  C2   H4
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   H5
CONECT      CB2    4 CA2  SG2  H6   H7
CONECT      SG2    2 CB2  C08
CONECT      N2     3 CA2  CD1  H8
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1  H9   H10
CONECT      CB1    4 CG1  CA1  H11  H12
CONECT      CA1    4 CB1  N1   C1   H13
CONECT      N1     3 CA1  H14  H15
CONECT      C1     3 CA1  O01  O02
CONECT      O01    2 C1   H17
CONECT      O02    1 C1
CONECT      C08    4 SG2  C09  H18  H19
CONECT      C09    4 C08  C10  H20  H21
CONECT      C10    3 C09  O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H22
CONECT      H1     1 O31
CONECT      H2     1 CA3
CONECT      H3     1 CA3
CONECT      H4     1 N3
CONECT      H5     1 CA2
CONECT      H6     1 CB2
CONECT      H7     1 CB2
CONECT      H8     1 N2
CONECT      H9     1 CG1
CONECT      H10    1 CG1
CONECT      H11    1 CB1
CONECT      H12    1 CB1
CONECT      H13    1 CA1
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H17    1 O01
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 O12
END   
HET    99T             46
HETSYN     99T S-(propanoic acid)glutathione
HETNAM     99T L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine
FORMUL      99T    C13 H21 N3 O8 S1

RESIDUE   99U     41
CONECT      C10    3 C09  C11 H101
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N18 H222 H221
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  N03  C08
CONECT      N03    3 C02  C04  C14
CONECT      C04    3 N03  C09  O13
CONECT      C05    3 C01  C06  C12
CONECT      C06    3 C05  C07  S15
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C02  C07 H081
CONECT      C09    3 C10  C01  C04
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C05  C11 H121
CONECT      O13    1 C04
CONECT      C14    4 N03  C23 H141 H142
CONECT      S15    4 C06  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 C22  S15  C19
CONECT      C19    4 C20  N18 H191 H192
CONECT      C23    4 C14 H233 H232 H231
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H231    1 C23
END   
HET    99U             41
HETNAM     99U 1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
FORMUL      99U    C17 H18 N2 O3 S1

RESIDUE   99V     69
CONECT      C10    3 C15  N09  C11
CONECT      C15    3 C10  C16 H151
CONECT      C17    3 C08  C16 H171
CONECT      C20    3 N19  N21  N36
CONECT      C22    3 N21  C23  C35
CONECT      C24    3 C26  C23  F25
CONECT      C26    3 C24  N27  C34
CONECT      C28    4 N27  C29 H282 H281
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C38
CONECT      N03    3 C02  C04  N07
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05 H061 H062
CONECT      N07    3 N03  C08  C18
CONECT      C08    3 C17  N07  N09
CONECT      N09    2 C10  C08
CONECT      C11    4 C10  C12  O13  C14
CONECT      C12    4 C11 H122 H121 H123
CONECT      O13    2 C11 H131
CONECT      C14    4 C11 H142 H143 H141
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 N07  N19  C38
CONECT      N19    2 C20  C18
CONECT      N21    3 C20  C22 H211
CONECT      C23    3 C22  C24 H231
CONECT      F25    1 C24
CONECT      N27    3 C26  C28  C33
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30  C33 H322 H321
CONECT      C33    4 N27  C32 H331 H332
CONECT      C34    3 C26  C35 H341
CONECT      C35    3 C22  C34 H351
CONECT      N36    2 C20  C37
CONECT      C37    3 N36  C38 H371
CONECT      C38    3 C02  C18  C37
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H123    1 C12
CONECT     H131    1 O13
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H211    1 N21
CONECT     H231    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
END   
HET    99V             69
HETNAM     99V 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-
HETNAM   2 99V [6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-y
HETNAM   3 99V l)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
FORMUL      99V    C27 H31 F1 N8 O2

RESIDUE   99W     60
CONECT      N1     3 C7   C2   H1
CONECT      N3     3 C15  C1   H2
CONECT      C4     4 C5   C6   C3   H3
CONECT      C5     4 C4   H4   H5   H6
CONECT      C6     4 C4   H7   H8   H9
CONECT      C7     3 N1   C8   O2
CONECT      C8     4 C7   N2   H10  H11
CONECT      C10    3 C9   F1   C11
CONECT      C13    3 C12  C14  H12
CONECT      C15    4 N3   C17  C16  H13
CONECT      C17    4 C15  C18  H14  H15
CONECT      C20    4 C19  N5   H16  H17
CONECT      C21    3 C18  N5   O3
CONECT      O1     1 C1
CONECT      C1     3 N3   O1   C2
CONECT      C2     4 N1   C1   C3   H18
CONECT      C3     4 C4   C2   H19  H20
CONECT      N2     3 C8   C9   H21
CONECT      C9     3 C10  N2   C14
CONECT      F1     1 C10
CONECT      C11    3 C10  C12  H22
CONECT      C12    3 C13  C11  F2
CONECT      F2     1 C12
CONECT      C14    3 C13  C9   F3
CONECT      F3     1 C14
CONECT      O2     1 C7
CONECT      C16    3 C15  N4   H23
CONECT      N4     2 C16  H24
CONECT      C18    4 C17  C21  C19  H25
CONECT      C19    4 C20  C18  H26  H27
CONECT      N5     3 C20  C21  H28
CONECT      O3     1 C21
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 N2
CONECT      H22    1 C11
CONECT      H23    1 C16
CONECT      H24    1 N4
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 N5
END   
HET    99W             60
HETSYN     99W N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(
HETSYN   2 99W 3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
HETNAM     99W (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2
HETNAM   2 99W -yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetam
HETNAM   3 99W ido)pentanamide
FORMUL      99W    C21 H28 F3 N5 O3

RESIDUE   99X     45
CONECT      C10    3 C09  C11 H101
CONECT      C20    4 C21  N18 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C24    4 C23  O25 H241 H242
CONECT      C01    3 C02  C05  C09
CONECT      C02    3 C01  N03  C08
CONECT      N03    3 C02  C04  C14
CONECT      C04    3 N03  C09  O13
CONECT      C05    3 C01  C06  C12
CONECT      C06    3 C05  C07  S15
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C02  C07 H081
CONECT      C09    3 C10  C01  C04
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C05  C11 H121
CONECT      O13    1 C04
CONECT      C14    4 N03  C19 H141 H142
CONECT      S15    4 C06  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 C20  S15  C23
CONECT      C19    4 C14 H191 H192 H193
CONECT      C23    4 C22  C24  N18 H231
CONECT      O25    2 C24 H251
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H231    1 C23
CONECT     H251    1 O25
END   
HET    99X             45
HETNAM     99X 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfon
HETNAM   2 99X yl-benzo[cd]indol-2-one
FORMUL      99X    C18 H20 N2 O4 S1

RESIDUE   99Y     26
CONECT      C02    4 C03  C13  N01  H1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  O09  O10
CONECT      C11    3 C07  C12  H6
CONECT      C12    3 C04  C11  H7
CONECT      C13    3 C02  O14  O1
CONECT      N01    3 C02  H8   H9
CONECT      O09    2 C08  H11
CONECT      O10    1 C08
CONECT      O14    1 C13
CONECT      O1     2 C13  H12
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 N01
CONECT      H9     1 N01
CONECT      H11    1 O09
CONECT      H12    1 O1
END   
HET    99Y             26
HETNAM     99Y 4-carboxy-D-phenylalanine
FORMUL      99Y    C10 H11 N1 O4

RESIDUE   99Z     42
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C08 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S26 HN04 HN0B
CONECT      C05    3 C06  C09  S25
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S25
CONECT      C08    3 N02  C16  C20
CONECT      C09    3 C05  C10  O22
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C08  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S26
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C08  C19  H20
CONECT      C21    4 C11  H21 H21A H21B
CONECT      O22    1 C09
CONECT      O23    1 S26
CONECT      O24    1 S26
CONECT      S25    2 C05  C07
CONECT      S26    4 N04  C18  O23  O24
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    99Z             42
HETNAM     99Z 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}
HETNAM   2 99Z benzenesulfonamide
FORMUL      99Z    C17 H16 N4 O3 S2

RESIDUE   9A0     61
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    3 C10  N13  O12
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  H3
CONECT      O24    1 C23
CONECT      C23    3 O24  N25  C20
CONECT      N25    3 C23  C26  H4
CONECT      C26    3 N25  C31  C27
CONECT      C31    3 C26  C30  H5
CONECT      C30    3 C31  C29  H6
CONECT      C29    3 C30  C28  H7
CONECT      C28    3 C29  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      C20    4 C23  C21  C22  C17
CONECT      C21    4 C20  H10  H11  H12
CONECT      C22    4 C20  H13  H14  H15
CONECT      C17    3 C20  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C14  C18  H18
CONECT      N13    3 C11  C14  H19
CONECT      O12    1 C11
CONECT      C09    3 C10  C08  C32
CONECT      C08    3 C09  C07  H20
CONECT      C07    3 C08  C06  H21
CONECT      C32    3 C09  C33  H22
CONECT      C33    3 C32  C06  H23
CONECT      C06    3 C07  C33  S03
CONECT      S03    4 C06  O04  O05  C02
CONECT      O04    1 S03
CONECT      O05    1 S03
CONECT      C02    4 S03  C01  H24  H25
CONECT      C01    4 C02  H26  H27  H28
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 N25
CONECT      H5     1 C31
CONECT      H6     1 C30
CONECT      H7     1 C29
CONECT      H8     1 C28
CONECT      H9     1 C27
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N13
CONECT      H20    1 C08
CONECT      H21    1 C07
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C02
CONECT      H25    1 C02
CONECT      H26    1 C01
CONECT      H27    1 C01
CONECT      H28    1 C01
END   
HET    9A0             61
HETNAM     9A0 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-
HETNAM   2 9A0 methyl-N-phenylpropanamide
FORMUL      9A0    C26 H28 N2 O4 S1

RESIDUE   9A1     65
CONECT      C11    4 C10  N12  C15  H1
CONECT      C14    4 C13  C15  N28  H2
CONECT      C21    2 C22  C1
CONECT      C22    3 C21  C27  C23
CONECT      C24    3 C23  C25  H3
CONECT      C26    3 C27  C25  H4
CONECT      C27    3 C22  C26  H5
CONECT      C29    3 C31  N28  O30
CONECT      C31    4 C29  C35  N32  H6
CONECT      C33    4 N32  C34  H7   H8
CONECT      C35    4 C31  C34  H9   H10
CONECT      C1     2 C21  C2
CONECT      C2     3 C1   C3   S6
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   S6   C7
CONECT      S6     2 C2   C5
CONECT      C7     3 C5   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H13
CONECT      C10    4 C11  N9   H14  H15
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 C14  N12  H16  H17
CONECT      C15    4 C11  C14  H18  H19
CONECT      C16    3 N12  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  C20  H20
CONECT      C19    4 C18  C20  H21  H22
CONECT      C20    4 C18  C19  H23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C25    3 C24  C26  H26
CONECT      N28    3 C14  C29  H27
CONECT      O30    1 C29
CONECT      N32    3 C31  C33  H28
CONECT      C34    4 C33  C35  F36  H30
CONECT      F36    1 C34
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 C31
CONECT      H7     1 C33
CONECT      H8     1 C33
CONECT      H9     1 C35
CONECT      H10    1 C35
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 N9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C23
CONECT      H26    1 C25
CONECT      H27    1 N28
CONECT      H28    1 N32
CONECT      H30    1 C34
END   
HET    9A1             65
HETSYN     9A1 (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phen
HETSYN   2 9A1 ylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin
HETSYN   3 9A1 -3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
HETNAM     9A1 (4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenyle
HETNAM   2 9A1 thynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-
HETNAM   3 9A1 4-fluoropyrrolidine-2-carboxamide
FORMUL      9A1    C27 H29 F N4 O3 S

RESIDUE   9A2     73
CONECT      C10    4 C9   C11  H1   H2
CONECT      C2     3 N3   O1   N34
CONECT      C4     4 N3   C5   H3   H4
CONECT      C6     3 N7   O33  C5
CONECT      C9     4 C10  C8   C46  H5
CONECT      N3     3 C2   C4   C17
CONECT      O1     1 C2
CONECT      F42    1 C38
CONECT      C38    4 F42  F40  F41  C37
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      C37    4 C38  C36  H6   H7
CONECT      C36    4 C37  C35  H8   H9
CONECT      C35    4 C36  N34  H10  H11
CONECT      N34    3 C2   C35  H12
CONECT      C17    4 N3   N7   C18  H13
CONECT      N7     3 C6   C17  C8
CONECT      O33    1 C6
CONECT      C5     4 C4   C6   H14  H15
CONECT      C18    4 C17  N19  H16  H17
CONECT      N19    3 C18  C31  C20
CONECT      C31    3 N19  O32  C8
CONECT      O32    1 C31
CONECT      C8     4 C9   N7   C31  H18
CONECT      C46    4 C9   H19  H20  H21
CONECT      C11    4 C10  H22  H23  H24
CONECT      C20    4 N19  C51  C21  H25
CONECT      C51    4 C20  H26  H27  H28
CONECT      C21    3 C20  C30  C22
CONECT      C30    3 C21  C29  H29
CONECT      C29    3 C30  C28  H30
CONECT      C28    3 C29  C27  H31
CONECT      C27    3 C28  C22  C26
CONECT      C22    3 C21  C27  C23
CONECT      C26    3 C27  C25  H32
CONECT      C25    3 C26  C24  H33
CONECT      C24    3 C25  C23  H34
CONECT      C23    3 C22  C24  H35
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C9
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 C35
CONECT      H11    1 C35
CONECT      H12    1 N34
CONECT      H13    1 C17
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C8
CONECT      H19    1 C46
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C20
CONECT      H26    1 C51
CONECT      H27    1 C51
CONECT      H28    1 C51
CONECT      H29    1 C30
CONECT      H30    1 C29
CONECT      H31    1 C28
CONECT      H32    1 C26
CONECT      H33    1 C25
CONECT      H34    1 C24
CONECT      H35    1 C23
END   
HET    9A2             73
HETNAM     9A2 (6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-yle
HETNAM   2 9A2 thyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)bu
HETNAM   3 9A2 tyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1
HETNAM   4 9A2 -carboxamide
FORMUL      9A2    C28 H35 F3 N4 O3

RESIDUE   9A3     57
CONECT      C14    3 C13  C15  C19
CONECT      C12    3 C11  C13  N03
CONECT      C10    3 C04  C09  H1
CONECT      C11    3 C12  N01  N02
CONECT      C13    4 C14  C12  H2   H3
CONECT      C15    3 C14  C16  H4
CONECT      C01    3 C02  N01  O01
CONECT      C02    4 C01  C03  N02  O02
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07  F01  F02  F03
CONECT      C09    3 C10  C07  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  H13
CONECT      C20    3 C21  C22  N03
CONECT      C21    3 C20  N01  H14
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  O04
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C22  C26  H18
CONECT      F01    1 C08
CONECT      F02    1 C08
CONECT      F03    1 C08
CONECT      N01    3 C11  C01  C21
CONECT      N02    2 C11  C02
CONECT      N03    2 C12  C20
CONECT      O01    1 C01
CONECT      O02    2 C02  O03
CONECT      O03    2 O02  H20
CONECT      O04    2 C25  H21
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C09
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H20    1 O03
CONECT      H21    1 O04
END   
HET    9A3             57
HETNAM     9A3 (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(
HETNAM   2 9A3 trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2
HETNAM   3 9A3 H)-one
FORMUL      9A3    C27 H20 F3 N3 O4

RESIDUE   9A4     13
CONECT      O01    2 C02 H011
CONECT      C02    4 O01  C03 H021 H022
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    4 C04 H051 H053 H052
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H053    1 C05
CONECT     H052    1 C05
END   
HET    9A4             13
HETNAM     9A4 (2Z)-but-2-en-1-ol
FORMUL      9A4    C4 H8 O1

RESIDUE   9A5     73
CONECT      CAT    4 CAP  CBD  H1   H2
CONECT      CAP    4 CAT  CAQ  H3   H4
CONECT      CAQ    4 CAP  CAU  H5   H6
CONECT      CAU    4 CAQ  CBE  H7   H8
CONECT      CBE    3 CAU  CBD  CBF
CONECT      CBD    3 CAT  CBE  NAW
CONECT      NAW    2 CBD  CBG
CONECT      CBG    3 NAW  CAK  CBJ
CONECT      CAK    3 CBG  CBB  H9
CONECT      CBB    3 CAK  CL   CAF
CONECT      CL     1 CBB
CONECT      CAF    3 CBB  CAI  H10
CONECT      CAI    3 CAF  CBJ  H11
CONECT      CBJ    3 CBG  CAI  CBF
CONECT      CBF    3 CBE  CBJ  NAY
CONECT      NAY    3 CBF  CAS  H12
CONECT      CAS    4 NAY  CAO  H13  H14
CONECT      CAO    4 CAS  CAM  H15  H16
CONECT      CAM    4 CAO  CAL  H17  H18
CONECT      CAL    4 CAM  CAN  H19  H20
CONECT      CAN    4 CAL  CAR  H21  H22
CONECT      CAR    4 CAN  NAX  H23  H24
CONECT      NAX    3 CAR  C    H25
CONECT      C      3 NAX  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H26
CONECT      N      3 CA   H27  H28
CONECT      CB     4 CA   CG   H30  H31
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  H32
CONECT      CZ3    3 CE3  CH2  H33
CONECT      CH2    3 CZ3  CZ2  H34
CONECT      CZ2    3 CH2  CE2  H35
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  H36
CONECT      CD1    3 CG   NE1  H37
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H9     1 CAK
CONECT      H10    1 CAF
CONECT      H11    1 CAI
CONECT      H12    1 NAY
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 NAX
CONECT      H26    1 CA
CONECT      H27    1 N
CONECT      H28    1 N
CONECT      H30    1 CB
CONECT      H31    1 CB
CONECT      H32    1 CE3
CONECT      H33    1 CZ3
CONECT      H34    1 CH2
CONECT      H35    1 CZ2
CONECT      H36    1 NE1
CONECT      H37    1 CD1
END   
HET    9A5             73
HETNAM     9A5 (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahyd
HETNAM   2 9A5 roacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propana
HETNAM   3 9A5 mide
FORMUL      9A5    C30 H36 Cl1 N5 O1

RESIDUE   9A6     59
CONECT      C7     4 N5   H1   H2   H3
CONECT      N5     3 C7   C4   C6
CONECT      C4     4 N5   C3   H5   H6
CONECT      C3     4 C4   N2   H7   H8
CONECT      C6     4 N5   C1   H9   H10
CONECT      C1     4 C6   N2   H11  H12
CONECT      N2     3 C3   C1   C8
CONECT      C8     3 N2   C9   C13
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C13    3 C8   C12  H15
CONECT      C12    3 C13  C11  N17
CONECT      C11    3 C10  C12  C14
CONECT      N17    2 C12  C16
CONECT      C16    3 N17  N15  C18
CONECT      N15    2 C16  C14
CONECT      C14    3 C11  N15  N26
CONECT      N26    3 C14  C27  H16
CONECT      C27    3 N26  N28  C31
CONECT      N28    2 C27  N29
CONECT      N29    3 N28  C30  H17
CONECT      C31    3 C27  C30  H18
CONECT      C30    3 N29  C31  C32
CONECT      C32    4 C30  H19  H20  H21
CONECT      C18    3 C16  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C20  C24  H28
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C13
CONECT      H16    1 N26
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H17    1 N29
END   
HET    9A6             59
HETNAM     9A6 7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)
HETNAM   2 9A6 -2-[(E)-2-phenylethenyl]quinazolin-4-amine
FORMUL      9A6    C25 H27 N7

RESIDUE   9A7     13
CONECT      O01    2 C02 H011
CONECT      C02    4 O01  C03 H022 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    4 C04 H053 H051 H052
CONECT     H011    1 O01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H053    1 C05
CONECT     H051    1 C05
CONECT     H052    1 C05
END   
HET    9A7             13
HETNAM     9A7 (2E)-but-2-en-1-ol
FORMUL      9A7    C4 H8 O1

RESIDUE   9A8     37
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  OAD  H4
CONECT      CAC    4 CAB  H5   H6   H7
CONECT      OAD    2 CAB  CAE
CONECT      CAE    3 OAD  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  H8
CONECT      CAI    3 CAJ  CAH  H9
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAF  CAH  H11
CONECT      CAH    3 CAI  CAG  CAK
CONECT      CAK    3 CAH  NAL  NAU
CONECT      NAL    2 CAK  CAM
CONECT      CAM    3 NAL  CAR  CAN
CONECT      CAR    3 CAM  CAQ  H12
CONECT      CAQ    3 CAR  CAP  H13
CONECT      CAP    3 CAQ  CAO  H14
CONECT      CAO    3 CAP  CAN  H15
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAS    3 CAN  OAT  NAU
CONECT      OAT    1 CAS
CONECT      NAU    3 CAK  CAS  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAR
CONECT      H13    1 CAQ
CONECT      H14    1 CAP
CONECT      H15    1 CAO
CONECT      H16    1 NAU
END   
HET    9A8             37
HETNAM     9A8 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
FORMUL      9A8    C17 H16 N2 O2

RESIDUE   9A9     41
CONECT      C10    4 C11  N02  H1   H2
CONECT      N12    3 C13  C11  H3
CONECT      C13    3 N12  C15  O14
CONECT      C15    3 C13  C20  C16
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C15  C19  H5
CONECT      C01    4 N02  H6   H7   H8
CONECT      C03    4 C04  N02  H9   H10
CONECT      C04    4 C03  C05  H11  H12
CONECT      C05    4 C04  C06  H13  H14
CONECT      C06    3 C05  N08  O07
CONECT      C11    4 C10  N12  H15  H16
CONECT      C16    3 C15  C17  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N02    3 C10  C01  C03
CONECT      N08    3 C06  O09  H21
CONECT      O07    1 C06
CONECT      O09    2 N08  H22
CONECT      O14    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 N08
CONECT      H22    1 O09
END   
HET    9A9             41
HETNAM     9A9 N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)
HETNAM   2 9A9 benzamide
FORMUL      9A9    C14 H21 N3 O3

RESIDUE   9AA     33
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   H2
CONECT      C8     3 C3   C7   H3
CONECT      C6     3 C5   C7   C11
CONECT      C3     3 C4   C8   O2
CONECT      C7     3 C8   C6   O9
CONECT      C13    3 C12  N15  O14
CONECT      C16    3 N15  N18  S17
CONECT      C12    4 C13  C11  N18  O19
CONECT      C1     4 O2   H4   H5   H6
CONECT      C10    4 O9   H7   H8   H9
CONECT      C11    4 C6   C12  H10  H11
CONECT      N15    3 C13  C16  H12
CONECT      N18    3 C16  C12  H13
CONECT      O14    1 C13
CONECT      O19    2 C12  H14
CONECT      O2     2 C3   C1
CONECT      O9     2 C7   C10
CONECT      S17    1 C16
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 N15
CONECT      H13    1 N18
CONECT      H14    1 O19
END   
HET    9AA             33
HETNAM     9AA (5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfan
HETNAM   2 9AA ylideneimidazolidin-4-one
FORMUL      9AA    C12 H14 N2 O4 S1

RESIDUE   9AB     39
CONECT      CBA    3 NBS  NDB  H1
CONECT      CBD    4 CBE  CBF  H2   H3
CONECT      CBE    4 CBD  CBG  H4   H5
CONECT      CBF    4 CBD  CBI  H6   H7
CONECT      CBG    4 CBE  CBJ  H8   H9
CONECT      CBI    4 CBF  CBL  H10  H11
CONECT      CBJ    4 CBG  CCH  H12  H13
CONECT      CBL    4 CBI  NDB  H14  H15
CONECT      CCH    3 CBJ  OAI  OXT
CONECT      CCO    3 CCP  CCQ  BR2
CONECT      CCP    3 CCO  CCR  BR3
CONECT      CCQ    3 CCO  CCS  BR1
CONECT      CCR    3 CCP  CCT  BR4
CONECT      CCS    3 CCQ  CCT  NBS
CONECT      CCT    3 CCR  CCS  NDB
CONECT      NBS    2 CBA  CCS
CONECT      NDB    3 CBA  CBL  CCT
CONECT      OAI    1 CCH
CONECT      BR2    1 CCO
CONECT      BR3    1 CCP
CONECT      BR1    1 CCQ
CONECT      BR4    1 CCR
CONECT      H1     1 CBA
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CBE
CONECT      H5     1 CBE
CONECT      H6     1 CBF
CONECT      H7     1 CBF
CONECT      H8     1 CBG
CONECT      H9     1 CBG
CONECT      H10    1 CBI
CONECT      H11    1 CBI
CONECT      H12    1 CBJ
CONECT      H13    1 CBJ
CONECT      H14    1 CBL
CONECT      H15    1 CBL
CONECT      OXT    2 CCH  H16
CONECT      H16    1 OXT
END   
HET    9AB             39
HETNAM     9AB 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic
HETNAM   2 9AB  acid
FORMUL      9AB    C15 H16 Br4 N2 O2

RESIDUE   9AC     25
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  C15
CONECT      N10    2 C11  C14
CONECT      C11    3 C5   N10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   N10  C13
CONECT      C15    3 C9   O16  H9
CONECT      O16    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C15
END   
HET    9AC             25
HETSYN     9AC 9-ACRIDINOYL
HETNAM     9AC 9-ACRIDINECARBONYL
FORMUL      9AC    C14 H9 N1 O1

RESIDUE   9AD     43
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N9     3 C9   H9A  H9B
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 ND2  CD2 HD31 HD32
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9A    1 N9
CONECT      H9B    1 N9
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    9AD             43
HETNAM     9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMID
HETNAM   2 9AD E
FORMUL      9AD    C18 H20 N4 O1

RESIDUE   9AE     37
CONECT      N1     3 C2   C10  H1
CONECT      C2     4 N1   C3   C9   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C6     4 C7   C8   C5   H8
CONECT      C7     4 C6   H9   H10  H11
CONECT      C8     4 C6   H12  H13  H14
CONECT      C9     4 C2   H15  H16  H17
CONECT      C10    4 N1   C12  C11  H18
CONECT      C12    4 C10  H19  H20  H21
CONECT      C11    4 C10  H22  H23  H24
CONECT      C5     4 C4   C6   H25  H26
CONECT      H1     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C5
CONECT      H26    1 C5
END   
HET    9AE             37
HETNAM     9AE (2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
FORMUL      9AE    C11 H25 N1

RESIDUE   9AF     85
CONECT      C1     3 C2   O1   O
CONECT      C10    4 C11  C2   C7   H1
CONECT      C11    3 C10  C12  C32
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C2     3 C1   C10  C3
CONECT      C3     3 C2   C4   N
CONECT      C4     4 C3   H5   H6   H7
CONECT      C5     3 C6   C7   N
CONECT      C6     4 C5   H9   H10  H11
CONECT      C7     3 C10  C5   C8
CONECT      C8     3 C7   O2   O3
CONECT      C9     4 O3   H13  H14  H15
CONECT      N1     3 C16  C15  H16
CONECT      N2     3 C16  C17  H17
CONECT      O1     1 C1
CONECT      O2     1 C8
CONECT      O3     2 C8   C9
CONECT      O4     1 C16
CONECT      C16    3 N1   N2   O4
CONECT      C15    3 N1   C14  C32
CONECT      C14    3 C13  C15  H18
CONECT      C32    3 C11  C15  H19
CONECT      N      3 C3   C5   H4
CONECT      O      2 C1   C
CONECT      C      4 O    H20  H21  H22
CONECT      C17    4 N2   C18  H23  H24
CONECT      C18    4 C17  C19  H25  H26
CONECT      C19    4 C18  N3   H27  H28
CONECT      N3     3 C19  C31  C20
CONECT      C31    4 N3   C30  H30  H31
CONECT      C30    4 C31  C22  H32  H33
CONECT      C22    4 C30  C21  C23  H34
CONECT      C21    4 C22  C20  H35  H36
CONECT      C20    4 N3   C21  H37  H38
CONECT      C23    3 C22  C29  C24
CONECT      C29    3 C23  C27  H39
CONECT      C27    3 C29  O5   C26
CONECT      O5     2 C27  C28
CONECT      C28    4 O5   H40  H41  H42
CONECT      C26    3 C27  C25  H43
CONECT      C25    3 C26  C24  H44
CONECT      C24    3 C23  C25  H45
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N1
CONECT      H17    1 N2
CONECT      H18    1 C14
CONECT      H19    1 C32
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C22
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C29
CONECT      H40    1 C28
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C26
CONECT      H44    1 C25
CONECT      H45    1 C24
CONECT      H4     1 N
END   
HET    9AF             85
HETNAM     9AF dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]p
HETNAM   2 9AF ropyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydrop
HETNAM   3 9AF yridine-3,5-dicarboxylate
FORMUL      9AF    C33 H42 N4 O6

RESIDUE   9AG     31
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C01    4 N02  H3   H4   H5
CONECT      N02    3 C01  C03  H6
CONECT      C03    4 N02  C04  H8   H9
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C09  H11
CONECT      C07    3 C04  C08  H12
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C06  C08  O10
CONECT      O10    2 C09  C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  H15
CONECT      C16    3 C15  C11  H16
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 N02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C16
END   
HET    9AG             31
HETNAM     9AG N-methyl-1-(4-phenoxyphenyl)methanamine
FORMUL      9AG    C14 H15 N1 O1

RESIDUE   9AH     32
CONECT      N1     3 C2   C10  C7
CONECT      C2     4 N1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C8     4 C9   C7   H6   H7
CONECT      C9     4 C8   H8   H9   H10
CONECT      C10    4 N1   C11  H11  H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  H15  H16  H17
CONECT      N6     1 C5
CONECT      C5     2 N6   C4
CONECT      C4     4 C3   C5   H18  H19
CONECT      C7     4 N1   C8   H20  H21
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C7
CONECT      H21    1 C7
END   
HET    9AH             32
HETNAM     9AH 4-(dipropylamino)butanenitrile
FORMUL      9AH    C10 H20 N2

RESIDUE   9AI     13
CONECT      C6     4 C5   N1   H1   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   H5   H6
CONECT      C1     3 N1   S6   H8
CONECT      N1     3 C6   C1   H4
CONECT      S6     1 C1
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H8     1 C1
CONECT      H4     1 N1
END   
HET    9AI             13
HETNAM     9AI N-prop-2-en-1-ylthioformamide
FORMUL      9AI    C4 H7 N1 S1

RESIDUE   9AJ     93
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  N15  H2   H3
CONECT      C5     3 C4   C6   C11
CONECT      C6     4 C5   C7   H4   H5
CONECT      C11    3 C5   C10  N12
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H6   H7   H8
CONECT      C9     4 C7   H9   H10  H11
CONECT      C10    4 C11  C7   H12  H13
CONECT      C13    4 C14  N12  H14  H15
CONECT      C3     3 C4   C2   N12
CONECT      O47    1 C46
CONECT      C46    3 O47  C26  N48
CONECT      C26    3 C46  N27  C25
CONECT      N27    3 C26  C28  H16
CONECT      C28    3 N27  N33  C29
CONECT      N33    2 C28  C32
CONECT      C32    3 N33  C31  H17
CONECT      C31    3 C32  N34  C30
CONECT      N34    3 C31  C39  C35
CONECT      C39    4 N34  C41  C38  H18
CONECT      C41    4 C39  H19  H20  H21
CONECT      C38    4 C39  N37  H22  H23
CONECT      N37    3 C38  C42  C36
CONECT      C42    4 N37  C45  C43  H25
CONECT      C45    4 C42  O44  H26  H27
CONECT      O44    2 C45  C43
CONECT      C43    4 C42  O44  H28  H29
CONECT      C36    4 N37  C35  H30  H31
CONECT      C35    4 N34  C36  H32  H33
CONECT      C30    3 C31  C29  H34
CONECT      C29    3 C28  C30  H35
CONECT      C25    3 C26  C24  H36
CONECT      N48    3 C46  C49  C50
CONECT      C49    4 N48  H37  H38  H39
CONECT      C50    3 N48  C24  H40
CONECT      C24    3 C25  C50  C20
CONECT      C20    3 C24  C19  C21
CONECT      C19    3 C20  C18  H41
CONECT      C18    3 C19  N17  H42
CONECT      N17    2 C18  C16
CONECT      C21    3 C20  C22  C16
CONECT      C22    4 C21  O23  H43  H44
CONECT      O23    2 C22  H45
CONECT      C16    3 N17  C21  N15
CONECT      N15    3 C14  C16  C2
CONECT      C2     3 C3   N15  O1
CONECT      O1     1 C2
CONECT      N12    3 C11  C13  C3
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 N27
CONECT      H17    1 C32
CONECT      H18    1 C39
CONECT      H19    1 C41
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H25    1 C42
CONECT      H26    1 C45
CONECT      H27    1 C45
CONECT      H28    1 C43
CONECT      H29    1 C43
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C30
CONECT      H35    1 C29
CONECT      H36    1 C25
CONECT      H37    1 C49
CONECT      H38    1 C49
CONECT      H39    1 C49
CONECT      H40    1 C50
CONECT      H41    1 C19
CONECT      H42    1 C18
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 O23
END   
HET    9AJ             93
HETNAM     9AJ 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(
HETNAM   2 9AJ oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,
HETNAM   3 9AJ 6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8
HETNAM   4 9AJ -tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6
HETNAM   5 9AJ H)-one
FORMUL      9AJ    C37 H44 N8 O4

RESIDUE   9AK     25
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C5   C6   N4
CONECT      N1     3 C2   C7   H3
CONECT      C5     4 C3   H5   H6   H7
CONECT      C6     4 C3   H8   H9   H10
CONECT      C7     4 N1   C8   H11  H12
CONECT      N4     3 C3   H13  H14
CONECT      O9     2 C8   H16
CONECT      C8     4 C7   O9   H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H16    1 O9
CONECT      H17    1 C8
CONECT      H18    1 C8
END   
HET    9AK             25
HETNAM     9AK N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
FORMUL      9AK    C6 H16 N2 O1

RESIDUE   9AL     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   CB   H1
CONECT      C2     4 CA   O1   C    H19
CONECT      O1     2 C2   H20
CONECT      CB     4 CA   H3   H4   H5
CONECT      C      3 C2   O    N2
CONECT      O      1 C
CONECT      N2     3 C    C5   H6
CONECT      C5     4 N2   C6   C8   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   H10  H11  H12
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C8   C12  H17
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 N2
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H2     1 N
CONECT      H19    1 C2
CONECT      H20    1 O1
END   
HET    9AL             37
HETNAM     9AL (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butana
HETNAM   2 9AL mide
FORMUL      9AL    C13 H20 N2 O2

RESIDUE   9AM     38
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      N9     3 C9  HN91 HN92
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    9AM             38
HETNAM     9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      9AM    C11 H18 N2 O7

RESIDUE   9AN     28
CONECT      CAG    3 CAB  CAF  H1
CONECT      CAB    3 CAG  OAA  CAC
CONECT      OAA    2 CAB  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  H5
CONECT      CAF    3 CAG  CAE  CAH
CONECT      CAH    3 CAF  NAI  NAR
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAO  CAK
CONECT      CAO    3 CAJ  CAN  H6
CONECT      CAN    3 CAO  CAM  H7
CONECT      CAM    3 CAN  CAL  H8
CONECT      CAL    3 CAM  CAK  H9
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAP    3 CAK  OAQ  NAR
CONECT      OAQ    1 CAP
CONECT      NAR    3 CAH  CAP  H10
CONECT      H1     1 CAG
CONECT      H2     1 OAA
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAO
CONECT      H7     1 CAN
CONECT      H8     1 CAM
CONECT      H9     1 CAL
CONECT      H10    1 NAR
END   
HET    9AN             28
HETNAM     9AN 2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one
FORMUL      9AN    C14 H10 N2 O2

RESIDUE   9AO     86
CONECT      C1     4 C2   C    H1   H2
CONECT      N2     2 C6   C5
CONECT      C2     3 C1   N    O
CONECT      O2     1 C11
CONECT      N3     3 C6   H4   H3
CONECT      N1     3 C5   C4   H5
CONECT      C3     4 C4   N    H6   H7
CONECT      O3     1 C25
CONECT      C25    3 O3   N6   C10
CONECT      N6     3 C25  C26  H8
CONECT      C26    4 N6   C27  H9   H10
CONECT      C27    3 C26  C32  C28
CONECT      C32    3 C27  C31  H11
CONECT      C31    3 C32  C30  H12
CONECT      C30    3 C31  O4   C29
CONECT      O4     2 C30  H13
CONECT      C29    3 C30  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C10    4 C25  N5   C9   H16
CONECT      N5     3 C10  C11  H17
CONECT      C11    3 O2   N5   C12
CONECT      C12    4 C11  C19  C13  H18
CONECT      C19    3 C12  C24  C20
CONECT      C24    3 C19  C23  H19
CONECT      C23    3 C24  C22  H20
CONECT      C22    3 C23  C21  H21
CONECT      C21    3 C22  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H24
CONECT      C17    3 C18  C16  H25
CONECT      C16    3 C17  C15  H26
CONECT      C15    3 C16  C14  H27
CONECT      C14    3 C13  C15  H28
CONECT      C9     4 C10  C8   H29  H30
CONECT      C8     4 C9   C7   H31  H32
CONECT      C7     4 C8   N4   H33  H34
CONECT      N4     3 C7   C6   H35
CONECT      C6     3 N2   N3   N4
CONECT      C5     3 N2   N1   O1
CONECT      O1     1 C5
CONECT      C4     4 N1   C3   H36  H37
CONECT      N      3 C2   C3   H38
CONECT      O      1 C2
CONECT      C      4 C1   H39  H40  H41
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 N3
CONECT      H5     1 N1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N6
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C32
CONECT      H12    1 C31
CONECT      H13    1 O4
CONECT      H14    1 C29
CONECT      H15    1 C28
CONECT      H16    1 C10
CONECT      H17    1 N5
CONECT      H18    1 C12
CONECT      H19    1 C24
CONECT      H20    1 C23
CONECT      H21    1 C22
CONECT      H22    1 C21
CONECT      H23    1 C20
CONECT      H24    1 C18
CONECT      H25    1 C17
CONECT      H26    1 C16
CONECT      H27    1 C15
CONECT      H28    1 C14
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 N4
CONECT      H36    1 C4
CONECT      H37    1 C4
CONECT      H38    1 N
CONECT      H39    1 C
CONECT      H40    1 C
CONECT      H41    1 C
CONECT      H3     1 N3
END   
HET    9AO             86
HETNAM     9AO N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-
HETNAM   2 9AO (N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-
HETNAM   3 9AO D-ornithinamide
FORMUL      9AO    C33 H41 N7 O5

RESIDUE   9AP     26
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C5   C6   H3
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C1   C3   H5
CONECT      C6     3 C3   C4   C11
CONECT      C7     3 C4   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      N1     3 C7  HN11 HN12
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C6   C9   C14
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    9AP             26
HETNAM     9AP 9-AMINOPHENANTHRENE
FORMUL      9AP    C14 H11 N1

RESIDUE   9AQ     34
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  OAC  H4   H5
CONECT      OAC    2 CAB  CAD
CONECT      CAD    3 OAC  CAI  CAE
CONECT      CAI    3 CAD  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAE    3 CAD  CAF  H8
CONECT      CAF    3 CAE  CAG  H9
CONECT      CAG    3 CAH  CAF  CAJ
CONECT      CAJ    3 CAG  NAK  NAT
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  CAQ  CAM
CONECT      CAQ    3 CAL  CAP  H10
CONECT      CAP    3 CAQ  CAO  H11
CONECT      CAO    3 CAP  CAN  H12
CONECT      CAN    3 CAO  CAM  H13
CONECT      CAM    3 CAL  CAN  CAR
CONECT      CAR    3 CAM  OAS  NAT
CONECT      OAS    1 CAR
CONECT      NAT    3 CAJ  CAR  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAO
CONECT      H13    1 CAN
CONECT      H14    1 NAT
END   
HET    9AQ             34
HETNAM     9AQ 2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one
FORMUL      9AQ    C16 H14 N2 O2

RESIDUE   9AR     37
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C6   C9   N1
CONECT      C11    3 C7   C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  O6
CONECT      C14    3 C8   C13  O1
CONECT      C15    4 O2   O3  H151 H152
CONECT      C16    3 C1   O4   O5
CONECT      C17    4 O1  H171 H172 H173
CONECT      O1     2 C14  C17
CONECT      O2     2 C3   C15
CONECT      O3     2 C4   C15
CONECT      O4     1 C16
CONECT      O5     2 C16  H51
CONECT      O6     2 C13  H61
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      N1     3 C10  O7   O8
CONECT      H21    1 C2
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H51    1 O5
CONECT      H61    1 O6
END   
HET    9AR             37
HETSYN     9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOX
HETSYN   2 9AR OLE-5-CARBOXYLIC ACID
HETNAM     9AR 9-HYDROXY ARISTOLOCHIC ACID
FORMUL      9AR    C17 H11 N1 O8

RESIDUE   9AT     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      NXT    3 C   HXT1 HXT2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
END   
HET    9AT             18
HETSYN     9AT AMIDATED THREONINE
HETNAM     9AT (2S,3R)-2-amino-3-hydroxy-butanamide
FORMUL      9AT    C4 H10 N2 O2

RESIDUE   9AU     57
CONECT      OAE    1 CAY
CONECT      CAY    3 OAE  OAS  CAX
CONECT      OAS    2 CAY  CAZ
CONECT      CAZ    3 OAS  CBA  CAL
CONECT      CBA    3 CAZ  CAM  CAW
CONECT      CAM    3 CBA  CAK  H1
CONECT      CAK    3 CAM  CAJ  H2
CONECT      CAJ    3 CAK  CAL  H3
CONECT      CAL    3 CAZ  CAJ  H4
CONECT      CAW    3 CBA  OAF  CAX
CONECT      OAF    2 CAW  H5
CONECT      CAX    3 CAY  CAW  CAP
CONECT      CAP    4 CAX  CAI  H6   H7
CONECT      CAI    3 CAP  CAV  H8
CONECT      CAV    3 CAI  CAD  CAR
CONECT      CAD    4 CAV  H9   H10  H11
CONECT      CAR    4 CAV  CAO  H12  H13
CONECT      CAO    4 CAR  CAH  H14  H15
CONECT      CAH    3 CAO  CAU  H16
CONECT      CAU    3 CAH  CAC  CAQ
CONECT      CAC    4 CAU  H17  H18  H19
CONECT      CAQ    4 CAU  CAN  H20  H21
CONECT      CAN    4 CAQ  CAG  H22  H23
CONECT      CAG    3 CAN  CAT  H24
CONECT      CAT    3 CAG  CAB  CAA
CONECT      CAB    4 CAT  H25  H26  H27
CONECT      CAA    4 CAT  H28  H29  H30
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 OAF
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAI
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAH
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAG
CONECT      H25    1 CAB
CONECT      H26    1 CAB
CONECT      H27    1 CAB
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
END   
HET    9AU             57
HETNAM     9AU 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,
HETNAM   2 9AU 10-trienyl]chromen-2-one
FORMUL      9AU    C24 H30 O3

RESIDUE   9AW     36
CONECT      CAW    3 CAV  CAR  H1
CONECT      CAV    3 CAW  CAU  H2
CONECT      CAU    3 CAV  CAT  H3
CONECT      CAT    3 CAU  NAS  H4
CONECT      NAS    2 CAT  CAR
CONECT      CAR    3 CAW  NAS  CAO
CONECT      CAO    3 CAR  CAP  CAN
CONECT      CAP    3 CAO  CAQ  H5
CONECT      CAQ    3 CAP  CAL  H6
CONECT      CAN    3 CAO  CAM  H7
CONECT      CAM    3 CAN  CAL  H8
CONECT      CAL    3 CAQ  CAM  CAD
CONECT      CAD    3 CAL  NAE  NAC
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAE  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H9
CONECT      CAJ    3 CAK  CAI  H10
CONECT      CAI    3 CAJ  CAH  H11
CONECT      CAH    3 CAI  CAG  H12
CONECT      CAG    3 CAF  CAH  CAB
CONECT      CAB    3 CAG  OAA  NAC
CONECT      OAA    1 CAB
CONECT      NAC    3 CAD  CAB  H13
CONECT      H1     1 CAW
CONECT      H2     1 CAV
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAP
CONECT      H6     1 CAQ
CONECT      H7     1 CAN
CONECT      H8     1 CAM
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 NAC
END   
HET    9AW             36
HETNAM     9AW 2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one
FORMUL      9AW    C19 H13 N3 O1

RESIDUE   9AX     65
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3B    2 PB   H3
CONECT      O      2 PA   C15
CONECT      C2     4 C1   C3   H4   H5
CONECT      C5     3 C4   C6   C10
CONECT      C4     4 C5   C3   C18  C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      PA     4 O1A  O2A  O3A  O
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      C15    4 O    C14  H9   H10
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C16  C12
CONECT      C16    4 C13  H12  H13  H14
CONECT      C12    4 C13  C11  H15  H16
CONECT      C11    4 C12  C9   H17  H18
CONECT      C9     4 C11  C20  C10  C8
CONECT      C20    4 C9   H19  H20  H21
CONECT      C10    4 C5   C9   C1   H22
CONECT      C1     4 C2   C10  H23  H24
CONECT      C3     4 C2   C4   H25  H26
CONECT      C18    4 C4   H27  H28  H29
CONECT      C19    4 C4   H30  H31  H32
CONECT      C8     4 C7   C9   C17  H33
CONECT      C17    4 C8   H34  H35  H36
xxCONECT      H1     1 O2A
xxCONECT      H2     1 O2B
xxCONECT      H3     1 O3B
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C10
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C8
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C17
END   
HET    9AX             65
HETNAM     9AX (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,
HETNAM   2 9AX 5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trih
HETNAM   3 9AX ydrogen diphosphate
FORMUL      9AX    C20 H36 O7 P2

RESIDUE   9AY     19
CONECT      C8     3 C9   C6   H1
CONECT      C2     3 C9   C3   C1
CONECT      C9     3 C8   C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C6     3 C8   C4   N7
CONECT      C4     3 C3   C6   N5
CONECT      N5     3 C4   H7   H8
CONECT      N7     3 C6   H9   H10
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 N5
CONECT      H8     1 N5
CONECT      H9     1 N7
CONECT      H10    1 N7
END   
HET    9AY             19
HETNAM     9AY 4-methylbenzene-1,2-diamine
FORMUL      9AY    C7 H10 N2

RESIDUE   9AZ     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N28
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   H4
CONECT      C11    3 C8   N12  C14
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 C9   N12  H5   H7
CONECT      C14    3 C11  C15  H6
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 N12  C16  O18
CONECT      O18    1 C17
CONECT      C19    4 C16  O27  H8   H9
CONECT      C20    4 C15  C21  O24  C25
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H10
CONECT      O23    1 C21
CONECT      O24    2 C20  H11
CONECT      C25    4 C20  C26  H12  H13
CONECT      C26    4 C25  H14  H15  H16
CONECT      O27    2 C19  H17
CONECT      N28    3 C6   H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 O22
CONECT      H11    1 O24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 O27
CONECT      H18    1 N28
CONECT      H19    1 N28
CONECT      H7     1 C13
END   
HET    9AZ             47
HETSYN     9AZ 9 Amino camptothecin, open form
HETNAM     9AZ (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroind
HETNAM   2 9AZ olizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
FORMUL      9AZ    C20 H19 N3 O5

RESIDUE   9B0    117
CONECT      C35    4 C36  C34  H1   H2
CONECT      C36    4 C35  C37  H3   H4
CONECT      C37    4 C36  C38  H5   H6
CONECT      C38    4 C37  C39  H7   H8
CONECT      C39    4 C38  C40  H9   H10
CONECT      C40    4 C39  C34  H11  H12
CONECT      C34    4 C35  C40  N2   H13
CONECT      N2     3 C34  C32  C31
CONECT      C32    4 N2   C33  H15  H16
CONECT      C33    4 C32  N1   H17  H18
CONECT      C31    4 N2   C30  H19  H20
CONECT      C30    4 C31  N1   H21  H22
CONECT      N1     3 C33  C30  C29
CONECT      C29    3 N1   O6   O5
CONECT      O6     1 C29
CONECT      O5     2 C29  C8
CONECT      C8     4 O5   C9   C6   H23
CONECT      C9     3 C8   C10  H24
CONECT      C10    3 C9   C11  H25
CONECT      C11    4 C10  C12  C13  H26
CONECT      C12    4 C11  H27  H28  H29
CONECT      C6     4 C8   C7   O4   C5
CONECT      C7     4 C6   H30  H31  H32
CONECT      O4     2 C6   H33
CONECT      C5     4 C6   C4   H34  H35
CONECT      C4     4 C5   C3   H36  H37
CONECT      C3     4 C4   O3   C2   H38
CONECT      O3     2 C3   H39
CONECT      C2     4 C3   C1   H40  H41
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   C13
CONECT      C13    4 C11  O1   C14  H42
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14  H44  H45  H46
CONECT      C16    3 C14  C17  H47
CONECT      C17    3 C16  C18  H49
CONECT      C18    3 C17  C19  H51
CONECT      C19    4 C18  C20  O7   C21
CONECT      C20    4 C19  H53  H54  H55
CONECT      O7     2 C19  H56
CONECT      C21    4 C19  C22  H57  H58
CONECT      C22    4 C21  O8   C23  H59
CONECT      O8     2 C22  C23
CONECT      C23    4 C22  O8   C24  H60
CONECT      C24    4 C23  C25  C26  H61
CONECT      C25    4 C24  H62  H63  H64
CONECT      C26    4 C24  O9   C27  H65
CONECT      O9     2 C26  H66
CONECT      C27    4 C26  C28  H67  H68
CONECT      C28    4 C27  H69  H70  H71
CONECT      H1     1 C35
CONECT      H2     1 C35
CONECT      H3     1 C36
CONECT      H4     1 C36
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 C38
CONECT      H8     1 C38
CONECT      H9     1 C39
CONECT      H10    1 C39
CONECT      H11    1 C40
CONECT      H12    1 C40
CONECT      H13    1 C34
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C8
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C7
CONECT      H33    1 O4
CONECT      H34    1 C5
CONECT      H35    1 C5
CONECT      H36    1 C4
CONECT      H37    1 C4
CONECT      H38    1 C3
CONECT      H39    1 O3
CONECT      H40    1 C2
CONECT      H41    1 C2
CONECT      H42    1 C13
CONECT      H44    1 C15
CONECT      H45    1 C15
CONECT      H46    1 C15
CONECT      H47    1 C16
CONECT      H49    1 C17
CONECT      H51    1 C18
CONECT      H53    1 C20
CONECT      H54    1 C20
CONECT      H55    1 C20
CONECT      H56    1 O7
CONECT      H57    1 C21
CONECT      H58    1 C21
CONECT      H59    1 C22
CONECT      H60    1 C23
CONECT      H61    1 C24
CONECT      H62    1 C25
CONECT      H63    1 C25
CONECT      H64    1 C25
CONECT      H65    1 C26
CONECT      H66    1 O9
CONECT      H67    1 C27
CONECT      H68    1 C27
CONECT      H69    1 C28
CONECT      H70    1 C28
CONECT      H71    1 C28
END   
HET    9B0            117
HETNAM     9B0 [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-
HETNAM   2 9B0 [(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R
HETNAM   3 9B0 })-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]h
HETNAM   4 9B0 epta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene
HETNAM   5 9B0 -1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-c
HETNAM   6 9B0 arboxylate
FORMUL      9B0    C40 H66 N2 O9

RESIDUE   9B1     67
CONECT      C4     3 C5   C8   C3
CONECT      C14    4 C5   C13  H1   H2
CONECT      C5     3 C4   C14  C6
CONECT      C6     3 C5   C10  S7
CONECT      C8     3 C4   C9   S7
CONECT      C9     4 C8   C2   H3   H4
CONECT      C10    3 C6   O11  N12
CONECT      C13    4 C14  N12  H5   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     4 C9   C3   C1   C38
CONECT      S7     2 C6   C8
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C15
CONECT      C15    3 N12  C16  C20
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C15  C19  C21
CONECT      C21    4 C20  O22  H15  H16
CONECT      O22    2 C21  H17
CONECT      C23    3 C19  C24  C29
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  N31
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  C30
CONECT      C29    3 C23  N28  H19
CONECT      C30    4 N28  H20  H21  H22
CONECT      N31    3 C25  C32  H23
CONECT      C32    3 N31  C33  N37
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C33  N35  H25
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  N37  H26
CONECT      N37    2 C32  C36
CONECT      C38    4 C2   H27  H28  H29
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 O22
CONECT      H18    1 C24
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 N31
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C36
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C38
END   
HET    9B1             67
HETNAM     9B1 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-
HETNAM   2 9B1 yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-
HETNAM   3 9B1 3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyrid
HETNAM   4 9B1 in-1(5H)-one
FORMUL      9B1    C29 H29 N5 O3 S1

RESIDUE   9B2     42
CONECT      CAS    4 CAT  NAR  H1   H2
CONECT      CAT    4 CAS  CAU  H3   H4
CONECT      CAU    4 CAT  CAV  H5   H6
CONECT      CAV    4 CAU  CAW  H7   H8
CONECT      CAW    4 CAV  NAR  H9   H10
CONECT      NAR    3 CAS  CAW  CAO
CONECT      CAO    3 NAR  CAP  CAN
CONECT      CAP    3 CAO  CAQ  H11
CONECT      CAQ    3 CAP  CAL  H12
CONECT      CAN    3 CAO  CAM  H13
CONECT      CAM    3 CAN  CAL  H14
CONECT      CAL    3 CAQ  CAM  CAD
CONECT      CAD    3 CAL  NAE  NAC
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAE  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H15
CONECT      CAJ    3 CAK  CAI  H16
CONECT      CAI    3 CAJ  CAH  H17
CONECT      CAH    3 CAI  CAG  H18
CONECT      CAG    3 CAF  CAH  CAB
CONECT      CAB    3 CAG  OAA  NAC
CONECT      OAA    1 CAB
CONECT      NAC    3 CAD  CAB  H19
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAN
CONECT      H14    1 CAM
CONECT      H15    1 CAK
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 CAH
CONECT      H19    1 NAC
END   
HET    9B2             42
HETNAM     9B2 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
FORMUL      9B2    C19 H19 N3 O1

RESIDUE   9B3     26
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   N1   N2
CONECT      N1     3 C3   H2   H3
CONECT      N2     2 C3   C4
CONECT      C4     3 N2   C5   H4
CONECT      C5     3 C1   C4   C6
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     3 C7   O1   O2
CONECT      O1     2 C8   H8
CONECT      O2     1 C8
CONECT      C9     4 C7   SE1  H9   H10
CONECT      SE1    2 C9   H11
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O1
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 SE1
END   
HET    9B3             26
HETNAM     9B3 (2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3
HETNAM   2 9B3 -selanyl-propanoic acid
FORMUL      9B3    C9 H11 Cl1 N2 O2 Se1

RESIDUE   9B4     71
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03  O33 H021
CONECT      C03    4 C02  O04 H032 H031
CONECT      C05    4 C06  O04 H051 H052
CONECT      C06    4 C05  C07  C17  C23
CONECT      C07    4 C06  O08 H072 H071
CONECT      C09    4 C10  O08 H092 H091
CONECT      C10    4 C09  C16  O11 H101
CONECT      C12    4 C13  O11 H121 H122
CONECT      C13    4 C12  C15  O14 H131
CONECT      C15    4 C13 H151 H153 H152
CONECT      C16    4 C10 H162 H161 H163
CONECT      C17    4 C06  O18 H172 H171
CONECT      C23    4 C06  O24 H231 H232
CONECT      C25    4 C26  O24 H251 H252
CONECT      C26    4 C25  C27  O28 H261
CONECT      C27    4 C26 H273 H271 H272
CONECT      C34    4 C35  O33 H341 H342
CONECT      C35    4 C34  C37  O36 H351
CONECT      C37    4 C35 H371 H373 H372
CONECT      O04    2 C03  C05
CONECT      O08    2 C07  C09
CONECT      O11    2 C10  C12
CONECT      O14    2 C13 H141
CONECT      O18    2 C17  H1
CONECT      O24    2 C23  C25
CONECT      O28    2 C26  H2
CONECT      O33    2 C02  C34
CONECT      O36    2 C35 H361
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H163    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H141    1 O14
CONECT      H1     1 O18
CONECT      H2     1 O28
CONECT     H361    1 O36
END   
HET    9B4             71
HETSYN     9B4 Pentaerythritol propoxylate (5/4 PO/OH)
HETNAM     9B4 (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypro
HETNAM   2 9B4 poxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecan
HETNAM   3 9B4 e-2,16-diol
FORMUL      9B4    C20 H42 O9

RESIDUE   9B5     56
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  OAD  N
CONECT      OAD    1 CAT
CONECT      N      3 CAT  CA   H4
CONECT      CA     4 N    CB   C    H5
CONECT      CB     4 CA   H6   H7   H8
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      NBD    3 C    CAO  CBC
CONECT      CAO    4 NBD  CBA  H9   H10
CONECT      CBA    4 CAO  OAG  CAN  H11
CONECT      OAG    2 CBA  H12
CONECT      CAN    4 CBA  CBC  H13  H14
CONECT      CBC    4 NBD  CAN  CAU  H15
CONECT      CAU    3 CBC  OAE  NAQ
CONECT      OAE    1 CAU
CONECT      NAQ    3 CAU  CAM  H16
CONECT      CAM    4 NAQ  CAW  H17  H18
CONECT      CAW    3 CAM  CAI  CAH
CONECT      CAI    3 CAW  CAK  H19
CONECT      CAK    3 CAI  CAY  H20
CONECT      CAH    3 CAW  CAJ  H21
CONECT      CAJ    3 CAH  CAY  H22
CONECT      CAY    3 CAK  CAJ  CAZ
CONECT      CAZ    3 CAY  SAS  CAX
CONECT      SAS    2 CAZ  CAL
CONECT      CAL    3 SAS  NAP  H23
CONECT      NAP    2 CAL  CAX
CONECT      CAX    3 CAZ  NAP  CAB
CONECT      CAB    4 CAX  H24  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CBA
CONECT      H12    1 OAG
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CBC
CONECT      H16    1 NAQ
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
CONECT      H23    1 CAL
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
END   
HET    9B5             56
HETNAM     9B5 (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4
HETNAM   2 9B5 -(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-p
HETNAM   3 9B5 yrrolidine-2-carboxamide
FORMUL      9B5    C21 H26 N4 O4 S1

RESIDUE   9B6     50
CONECT      C01    4 O05 H011 H012 H013
CONECT      O05    2 C01  C06
CONECT      C06    3 O05  N07  C37
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C34
CONECT      C09    3 C08  N10  C30
CONECT      N10    3 C09  C11  C26
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C11  C18  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C26    3 N10  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C30  H28
CONECT      C30    3 C09  N28  C31
CONECT      C31    3 C30  N33  H31
CONECT      N33    2 C31  C34
CONECT      C34    3 C08  N33  C35
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C06  C35  C38
CONECT      C38    3 C37  C39  C46
CONECT      C39    3 C38  C40  N44
CONECT      C40    4 C39 H401 H402 H403
CONECT      N44    2 C39  O45
CONECT      O45    2 N44  C46
CONECT      C46    3 C38  O45  C47
CONECT      C47    4 C46 H471 H472 H473
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H28    1 N28
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    9B6             50
HETNAM     9B6 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoro
HETNAM   2 9B6 methoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h
HETNAM   3 9B6 )-one
FORMUL      9B6    C22 H16 F3 N5 O4

RESIDUE   9B7     66
CONECT      C11    4 N10  O12  C43  H1
CONECT      C13    4 C14  C19  O12  H2
CONECT      C14    4 C13  O15  H3   H4
CONECT      O17    1 P16
CONECT      C19    4 C13  O20  C43  H5
CONECT      O22    2 C23  P21
CONECT      C23    4 O22  C24  H6   H7
CONECT      C24    4 C23  C25  O40  H8
CONECT      C25    4 C24  C27  O26  H9
CONECT      C27    4 C25  C29  O28  H10
CONECT      C29    4 C27  N30  O40  H11
CONECT      C31    3 C37  N30  N32
CONECT      C35    3 C37  N34  O36
CONECT      C37    3 C31  C35  N38
CONECT      C39    3 N30  N38  H12
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H13
CONECT      N05    3 C04  C06  H14
CONECT      C06    3 N05  C07  N10
CONECT      C07    3 C02  C06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  H15
CONECT      N10    3 C11  C06  C09
CONECT      O12    2 C11  C13
CONECT      O15    2 C14  P16
CONECT      P16    4 O17  O15  O18  O26
CONECT      O18    2 P16  H16
CONECT      O20    2 C19  P21
CONECT      P21    4 O22  O20  O41  O42
CONECT      O26    2 C25  P16
CONECT      O28    2 C27  H17
CONECT      N30    3 C29  C31  C39
CONECT      N32    3 C31  C33  H18
CONECT      C33    3 N32  N34  H19
CONECT      N34    2 C35  C33
CONECT      O36    1 C35
CONECT      N38    2 C37  C39
CONECT      O40    2 C24  C29
CONECT      O41    2 P21  H20
CONECT      O42    1 P21
CONECT      C43    4 C11  C19  O44  H21
CONECT      O44    2 C43  H22
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C19
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C29
CONECT      H12    1 C39
CONECT      H13    1 C04
CONECT      H14    1 N05
CONECT      H15    1 C09
xxCONECT      H16    1 O18
CONECT      H17    1 O28
CONECT      H18    1 N32
CONECT      H19    1 C33
xxCONECT      H20    1 O41
CONECT      H21    1 C43
CONECT      H22    1 O44
END   
HET    9B7             66
HETSYN     9B7 (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetra
HETSYN   2 9B7 hydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahyd
HETSYN   3 9B7 ro-2H,5H, 7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3'
HETSYN   4 9B7 ,2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-
HETSYN   5 9B7 dione
HETNAM     9B7 3',3'-cdIMP
FORMUL      9B7    C20 H22 N8 O14 P2

RESIDUE   9B8     70
CONECT      CAO    4 OAV  CBF  H1   H2
CONECT      OAV    2 CAO  CAP
CONECT      CAP    4 OAV  CBF  H3   H4
CONECT      CBF    4 CAO  CAP  CAY  H5
CONECT      CAY    3 CBF  OAF  NAU
CONECT      OAF    1 CAY
CONECT      NAU    3 CAY  CBH  H6
CONECT      CBH    4 NAU  CBJ  CAZ  H7
CONECT      CBJ    4 CBH  CAD  CAB  CAC
CONECT      CAD    4 CBJ  H8   H9   H10
CONECT      CAB    4 CBJ  H11  H12  H13
CONECT      CAC    4 CBJ  H14  H15  H16
CONECT      CAZ    3 CBH  OAG  N
CONECT      OAG    1 CAZ
CONECT      N      3 CAZ  CD2  CA
CONECT      CD2    4 N    CG   H17  H18
CONECT      CG     4 CD2  OD1  CB   H19
CONECT      OD1    2 CG   H20
CONECT      CB     4 CG   CA   H21  H22
CONECT      CA     4 N    CB   C    H23
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      NAT    3 C    CAN  H24
CONECT      CAN    4 NAT  CBA  H25  H26
CONECT      CBA    3 CAN  CAI  CAJ
CONECT      CAI    3 CBA  CAK  H27
CONECT      CAK    3 CAI  CBC  H28
CONECT      CAJ    3 CBA  CAL  H29
CONECT      CAL    3 CAJ  CBC  H30
CONECT      CBC    3 CAK  CAL  CBD
CONECT      CBD    3 CBC  SAW  CBB
CONECT      SAW    2 CBD  CAM
CONECT      CAM    3 SAW  NAS  H31
CONECT      NAS    2 CAM  CBB
CONECT      CBB    3 CBD  NAS  CAA
CONECT      CAA    4 CBB  H32  H33  H34
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CBF
CONECT      H6     1 NAU
CONECT      H7     1 CBH
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CG
CONECT      H20    1 OD1
CONECT      H21    1 CB
CONECT      H22    1 CB
CONECT      H23    1 CA
CONECT      H24    1 NAT
CONECT      H25    1 CAN
CONECT      H26    1 CAN
CONECT      H27    1 CAI
CONECT      H28    1 CAK
CONECT      H29    1 CAJ
CONECT      H30    1 CAL
CONECT      H31    1 CAM
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
END   
HET    9B8             70
HETNAM     9B8 (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcar
HETNAM   2 9B8 bonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-y
HETNAM   3 9B8 l)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      9B8    C26 H34 N4 O5 S1

RESIDUE   9B9     74
CONECT      C16    3 C1   C17  C30
CONECT      C12    4 C13  N4   H1   H2
CONECT      C11    4 C10  C14  N4   H3
CONECT      C10    3 C11  N3   O3
CONECT      C15    4 C9   C3   H4   H5
CONECT      C14    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  F1   H8
CONECT      C6     4 C7   C5   H9   H10
CONECT      C9     4 C15  C8   N3   H11
CONECT      C1     3 C16  O1   N1
CONECT      C2     4 C3   N1   H12  H13
CONECT      C7     4 C6   C5   H14  H15
CONECT      C3     4 C15  C2   N2   H16
CONECT      C4     3 C5   N2   O2
CONECT      C5     4 C6   C7   C4   H17
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   H18
CONECT      N2     3 C3   C4   C8
CONECT      O2     1 C4
CONECT      C8     4 C9   N2   H19  H20
CONECT      N3     3 C10  C9   H21
CONECT      N4     3 C12  C11  H22
CONECT      F1     1 C13
CONECT      O3     1 C10
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  C29
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C22
CONECT      C22    2 C21  C23
CONECT      C23    2 C22  C24
CONECT      C24    4 C23  C25  C26  H26
CONECT      C25    4 C24  C26  H27  H28
CONECT      C26    4 C24  C25  C27  H29
CONECT      C27    4 C26  O4   H30  H31
CONECT      O4     2 C27  C28
CONECT      C28    4 O4   H32  H33  H34
CONECT      C29    3 C19  C30  H35
CONECT      C30    3 C16  C29  H36
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 N1
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 N3
CONECT      H22    1 N4
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C30
END   
HET    9B9             74
HETSYN     9B9 (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[4-[(1R
HETSYN   2 9B9 ,2R)-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]pheny
HETSYN   3 9B9 l]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyr
HETSYN   4 9B9 rolidine-2-carboxamide
HETNAM     9B9 (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R
HETNAM   2 9B9 ,2R)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)be
HETNAM   3 9B9 nzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-c
HETNAM   4 9B9 arboxamide
FORMUL      9B9    C30 H35 F N4 O4

RESIDUE   9BA     85
CONECT      C15    4 N4   H28  H29  H30
CONECT      N4     3 C15  C14  H27
CONECT      C14    3 N4   N5   N3
CONECT      N5     2 C14  H31
CONECT      N3     3 C14  C13  H26
CONECT      C13    4 N3   C12  H25  H24
CONECT      C12    4 C13  C11  H23  H22
CONECT      C11    4 C12  C10  H21  H20
CONECT      C10    4 C11  C27  N2   H
CONECT      C27    3 C10  O3   N7
CONECT      O3     1 C27
CONECT      N2     3 C10  C9   H19
CONECT      N7     3 C27  C24  H43
CONECT      C24    4 N7   C23  C25  H2
CONECT      C23    3 C24  O4   N6
CONECT      O4     1 C23
CONECT      C25    4 C24  C26  H39  H38
CONECT      C26    4 C25  H40  H42  H41
CONECT      O1     1 C4
CONECT      C6     4 C5   H10  H12  H11
CONECT      C7     4 C5   H15  H13  H14
CONECT      C9     3 N2   C3   O2
CONECT      C8     4 C3   H16  H17  H18
CONECT      N1     3 C4   C3   H8
CONECT      C5     4 C6   C7   C4   H9
CONECT      C4     3 O1   N1   C5
CONECT      C3     4 C9   C8   N1   C2
CONECT      C2     4 C3   C1   H7   H6
CONECT      C1     4 C2   N    H5   H4
CONECT      O2     1 C9
CONECT      N      3 C1   C    H3
CONECT      N6     3 C23  C16  H37
CONECT      C16    4 N6   C17  C    H1
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H32
CONECT      C19    3 C18  C20  H33
CONECT      C20    3 C19  C21  H34
CONECT      C21    3 C20  C22  H35
CONECT      C22    3 C17  C21  H36
CONECT      C      3 N    C16  O
CONECT      O      1 C
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H27    1 N4
CONECT      H31    1 N5
CONECT      H26    1 N3
CONECT      H25    1 C13
CONECT      H24    1 C13
CONECT      H23    1 C12
CONECT      H22    1 C12
CONECT      H21    1 C11
CONECT      H20    1 C11
CONECT      H      1 C10
CONECT      H19    1 N2
CONECT      H43    1 N7
CONECT      H2     1 C24
CONECT      H39    1 C25
CONECT      H38    1 C25
CONECT      H40    1 C26
CONECT      H42    1 C26
CONECT      H41    1 C26
CONECT      H10    1 C6
CONECT      H12    1 C6
CONECT      H11    1 C6
CONECT      H15    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H8     1 N1
CONECT      H9     1 C5
CONECT      H7     1 C2
CONECT      H6     1 C2
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H3     1 N
CONECT      H37    1 N6
CONECT      H1     1 C16
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C22
END   
HET    9BA             85
HETNAM     9BA N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarb
HETNAM   2 9BA amimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10
HETNAM   3 9BA -tetraazacyclotetradecan-12-yl}-2-methylpropanamide
FORMUL      9BA    C28 H44 N8 O5

RESIDUE   9BB     33
CONECT      N      3 CA   HN   H2
CONECT      O8     1 C48
CONECT      O9     2 C55  HO9
CONECT      CA     3 N    CB   N13
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HSG
CONECT      O10    1 C55
CONECT      O11    2 C48  C49
CONECT      N13    3 CA   C48 HN13
CONECT      C48    3 O8   O11  N13
CONECT      C49    4 O11  C50  C54  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C51  C53  C55  H52
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C49  C53  H54 H54A
CONECT      C55    3 O9   O10  C52
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HO9    1 O9
CONECT      HB     1 CB
CONECT      HSG    1 SG
CONECT     HN13    1 N13
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
END   
HET    9BB             33
HETNAM     9BB trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)
HETNAM   2 9BB cyclohexanecarboxylic acid
FORMUL      9BB    C10 H16 N2 O4 S1

RESIDUE   9BC     48
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      C4     4 C5   N3   H5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H8
CONECT      C7     3 C5   O08  O9
CONECT      C10    4 C11  N3   H10  H11
CONECT      C11    4 C10  O12  H12  H13
CONECT      C14    3 C15  C21  N13
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C15  C19  H18
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C21  C25  H23
CONECT      N3     3 C2   C4   C10
CONECT      N13    2 C14  O12
CONECT      O08    2 C7   H25
CONECT      O9     1 C7
CONECT      O12    2 C11  N13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H8     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H25    1 O08
END   
HET    9BC             48
HETSYN     9BC NO-711
HETNAM     9BC 1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-te
HETNAM   2 9BC trahydropyridine-3-carboxylic acid
FORMUL      9BC    C21 H22 N2 O3

RESIDUE   9BD     46
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C6     3 C5   C7   N2
CONECT      C9     3 C4   C8   O3
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C11  C14  C16
CONECT      C18    3 C17  N5   H18
CONECT      O1     2 C1   C2
CONECT      C3     4 C2   O2   H3   H3A
CONECT      O2     2 C3   C4
CONECT      C4     3 C9   O2   C5
CONECT      C5     3 C6   C4   H5
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C9   C7   H8
CONECT      O3     2 C9   C10
CONECT      C10    4 O3   H10 H10A H10B
CONECT      C11    3 C12  C15  C7
CONECT      C13    3 C12  N1   N4
CONECT      N1     2 C13  C14
CONECT      C14    3 C15  N1   N3
CONECT      C16    3 C15  N2   H16
CONECT      N2     2 C6   C16
CONECT      N3     3 C14  HN3 HN3A
CONECT      N4     3 C13  C17  C19
CONECT      C17    3 C18  N4   H17
CONECT      N5     2 C18  C19
CONECT      C19    3 N4   N5   H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H16    1 C16
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    9BD             46
HETNAM     9BD 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo
HETNAM   2 9BD [c][2,7]naphthyridin-4-amine
FORMUL      9BD    C19 H19 N5 O3

RESIDUE   9BE     19
CONECT      S01    1 C02
CONECT      C02    3 S01  N03  H2
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  H3   H4
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C05  C09  H9
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H1     1 N03
END   
HET    9BE             19
HETNAM     9BE N-benzylthioformamide
FORMUL      9BE    C8 H9 N1 S1

RESIDUE   9BF     27
CONECT      CAM    4 CAK  H1   H2   H3
CONECT      CAK    3 CAM  OAL  CAJ
CONECT      OAL    1 CAK
CONECT      CAJ    4 CAK  CAI  H4   H5
CONECT      CAI    4 CAJ  CAG  H6   H7
CONECT      CAG    3 CAI  CAE  CAN
CONECT      CAE    3 CAG  CAF  CAD
CONECT      CAF    3 CAE  CAA  H8
CONECT      CAA    3 CAF  CAB  H9
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAB  CAD  H11
CONECT      CAD    3 CAE  CAC  NAH
CONECT      NAH    3 CAD  CAN  H12
CONECT      CAN    3 CAG  NAH  H13
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAF
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 NAH
CONECT      H13    1 CAN
END   
HET    9BF             27
HETNAM     9BF 4-(1~{H}-indol-3-yl)butan-2-one
FORMUL      9BF    C12 H13 N1 O1

RESIDUE   9BG     72
CONECT      C10    3 N09  N11  H1
CONECT      C17    4 C14  C19  O18  H2
CONECT      C24    4 C23  C25  O44  H3
CONECT      C02    3 C08  O01  N03
CONECT      C04    3 N03  N05  N06
CONECT      C07    3 C08  N06  N11
CONECT      C08    3 C02  C07  N09
CONECT      C12    4 C19  N11  O13  H4
CONECT      C14    4 C17  O13  C15  H5
CONECT      C19    4 C17  C12  O20  H6
CONECT      C23    4 C24  O22  H7   H8
CONECT      C25    4 C24  O26  C31  H9
CONECT      N34    3 C33  C35  C43
CONECT      O01    1 C02
CONECT      N03    2 C02  C04
CONECT      N05    3 C04  H10  H11
CONECT      N06    3 C04  C07  H12
CONECT      N09    2 C10  C08
CONECT      N11    3 C10  C07  C12
CONECT      O13    2 C12  C14
CONECT      C15    4 C14  O16  H13  H14
CONECT      O16    2 C15  H15
CONECT      O18    2 C17  H16
CONECT      O20    2 C19  P21
CONECT      P21    4 O20  O22  O45  O46
CONECT      O22    2 C23  P21
CONECT      O26    2 C25  P27
CONECT      P27    4 O26  O28  O29  O30
CONECT      O28    1 P27
CONECT      O29    2 P27  H17
CONECT      O30    2 P27  H18
CONECT      C31    4 C25  O32  C33  H19
CONECT      O32    2 C31  H20
CONECT      C33    4 N34  C31  O44  H21
CONECT      C35    3 N34  N36  C41
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  N38  H22
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  N40  C41
CONECT      N40    3 C39  H23  H24
CONECT      C41    3 C35  C39  N42
CONECT      N42    2 C41  C43
CONECT      C43    3 N34  N42  H25
CONECT      O44    2 C24  C33
CONECT      O45    1 P21
CONECT      O46    2 P21  H26
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C19
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 N05
CONECT      H11    1 N05
CONECT      H12    1 N06
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 O16
CONECT      H16    1 O18
xxCONECT      H17    1 O29
xxCONECT      H18    1 O30
CONECT      H19    1 C31
CONECT      H20    1 O32
CONECT      H21    1 C33
CONECT      H22    1 C37
CONECT      H23    1 N40
CONECT      H24    1 N40
CONECT      H25    1 C43
xxCONECT      H26    1 O46
END   
HET    9BG             72
HETSYN     9BG [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxid
HETSYN   2 9BG anyl-3-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{R},4~
HETSYN   3 9BG {R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl
HETSYN   4 9BG )-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen ph
HETSYN   5 9BG osphate
HETNAM     9BG 2',5'-GpAp
FORMUL      9BG    C20 H26 N10 O14 P2

RESIDUE   9BH     72
CONECT      CAO    4 CAN  CBF  H1   H2
CONECT      CAN    4 CAO  CAP  H3   H4
CONECT      CAP    4 CAN  CBF  H5   H6
CONECT      CBF    4 CAO  CAP  CAX  H7
CONECT      CAX    3 CBF  OAE  NAV
CONECT      OAE    1 CAX
CONECT      NAV    3 CAX  CBH  H8
CONECT      CBH    4 NAV  CBJ  CAZ  H9
CONECT      CBJ    4 CBH  CAD  CAB  CAC
CONECT      CAD    4 CBJ  H10  H11  H12
CONECT      CAB    4 CBJ  H13  H14  H15
CONECT      CAC    4 CBJ  H16  H17  H18
CONECT      CAZ    3 CBH  OAG  N
CONECT      OAG    1 CAZ
CONECT      N      3 CAZ  CD2  CA
CONECT      CD2    4 N    CG   H19  H20
CONECT      CG     4 CD2  OD1  CB   H21
CONECT      OD1    2 CG   H22
CONECT      CB     4 CG   CA   H23  H24
CONECT      CA     4 N    CB   C    H25
CONECT      C      3 CA   O    NAU
CONECT      O      1 C
CONECT      NAU    3 C    CAQ  H26
CONECT      CAQ    4 NAU  CBA  H27  H28
CONECT      CBA    3 CAQ  CAI  CAJ
CONECT      CAI    3 CBA  CAK  H29
CONECT      CAK    3 CAI  CBC  H30
CONECT      CAJ    3 CBA  CAL  H31
CONECT      CAL    3 CAJ  CBC  H32
CONECT      CBC    3 CAK  CAL  CBD
CONECT      CBD    3 CBC  SAW  CBB
CONECT      SAW    2 CBD  CAM
CONECT      CAM    3 SAW  NAT  H33
CONECT      NAT    2 CAM  CBB
CONECT      CBB    3 CBD  NAT  CAA
CONECT      CAA    4 CBB  H34  H35  H36
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CBF
CONECT      H8     1 NAV
CONECT      H9     1 CBH
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CD2
CONECT      H20    1 CD2
CONECT      H21    1 CG
CONECT      H22    1 OD1
CONECT      H23    1 CB
CONECT      H24    1 CB
CONECT      H25    1 CA
CONECT      H26    1 NAU
CONECT      H27    1 CAQ
CONECT      H28    1 CAQ
CONECT      H29    1 CAI
CONECT      H30    1 CAK
CONECT      H31    1 CAJ
CONECT      H32    1 CAL
CONECT      H33    1 CAM
CONECT      H34    1 CAA
CONECT      H35    1 CAA
CONECT      H36    1 CAA
END   
HET    9BH             72
HETNAM     9BH (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,
HETNAM   2 9BH 3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-y
HETNAM   3 9BH l)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      9BH    C27 H36 N4 O4 S1

RESIDUE   9BI     41
CONECT      C10    4 C11  N02  H1   H2
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C01    4 N02  H5   H6   H7
CONECT      C03    4 C04  N02  H8   H9
CONECT      C04    4 C03  C05  H10  H11
CONECT      C05    4 C04  C06  H12  H13
CONECT      C06    3 C05  N08  O07
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  N14  O13
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      N02    3 C10  C01  C03
CONECT      N08    3 C06  O09  H20
CONECT      N14    3 C15  C12  H21
CONECT      O07    1 C06
CONECT      O09    2 N08  H22
CONECT      O13    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H20    1 N08
CONECT      H21    1 N14
CONECT      H22    1 O09
END   
HET    9BI             41
HETNAM     9BI 4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutan
HETNAM   2 9BI amide
FORMUL      9BI    C14 H21 N3 O3

RESIDUE   9BJ     64
CONECT      C10    4 C08  N11  O19  H1
CONECT      C13    3 C12  C14  H2
CONECT      C21    4 C22  O20  C38  H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      O01    1 P02
CONECT      P02    4 O01  O03  O20  O40
CONECT      O03    2 P02  C04
CONECT      C04    4 O03  C05  H6   H7
CONECT      C05    4 C04  C06  O19  H8
CONECT      C06    4 C05  O07  C08  H9
CONECT      O07    2 C06  P25
CONECT      C08    4 C10  C06  O09  H10
CONECT      O09    2 C08  H11
CONECT      N11    3 C10  C12  C16
CONECT      C12    3 C13  N11  H12
CONECT      C14    3 C13  N15  O18
CONECT      N15    3 C14  C16  H13
CONECT      C16    3 N11  N15  O17
CONECT      O17    1 C16
CONECT      O18    1 C14
CONECT      O19    2 C10  C05
CONECT      O20    2 C21  P02
CONECT      C23    4 C22  O24  H14  H15
CONECT      O24    2 C23  P25
CONECT      P25    4 O07  O24  O26  O27
CONECT      O26    1 P25
CONECT      O27    2 P25  H16
CONECT      O28    2 C29  H17
CONECT      C29    4 O28  N30  C38  H18
CONECT      N30    3 C29  C31  C35
CONECT      C31    3 N30  N32  O37
CONECT      N32    3 C31  C33  H19
CONECT      C33    3 N32  C34  O36
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 N30  C34  H21
CONECT      O36    1 C33
CONECT      O37    1 C31
CONECT      C38    4 C21  C29  O39  H22
CONECT      O39    2 C38  H23
CONECT      O40    2 P02  H24
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C08
CONECT      H11    1 O09
CONECT      H12    1 C12
CONECT      H13    1 N15
CONECT      H14    1 C23
CONECT      H15    1 C23
xxCONECT      H16    1 O27
CONECT      H17    1 O28
CONECT      H18    1 C29
CONECT      H19    1 N32
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C38
CONECT      H23    1 O39
xxCONECT      H24    1 O40
END   
HET    9BJ             64
HETSYN     9BJ 1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo
HETSYN   2 9BJ -3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8
HETSYN   3 9BJ ,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~
HETSYN   4 9BJ 5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphospha
HETSYN   5 9BJ cyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione
HETNAM     9BJ 3',3'-cdUMP
FORMUL      9BJ    C18 H24 N4 O16 P2

RESIDUE   9BK     76
CONECT      CAA    4 CAZ  H1   H2   H3
CONECT      CAZ    3 CAA  OAF  NAX
CONECT      OAF    1 CAZ
CONECT      NAX    3 CAZ  CBM  H4
CONECT      CBM    4 NAX  CAP  CAQ  CBB
CONECT      CAP    4 CBM  CAQ  H5   H6
CONECT      CAQ    4 CBM  CAP  H7   H8
CONECT      CBB    3 CBM  OAH  NAW
CONECT      OAH    1 CBB
CONECT      NAW    3 CBB  CBJ  H9
CONECT      CBJ    4 NAW  CBL  CBC  H10
CONECT      CBL    4 CBJ  CAE  CAC  CAD
CONECT      CAE    4 CBL  H11  H12  H13
CONECT      CAC    4 CBL  H14  H15  H16
CONECT      CAD    4 CBL  H17  H18  H19
CONECT      CBC    3 CBJ  OAI  N
CONECT      OAI    1 CBC
CONECT      N      3 CBC  CD2  CA
CONECT      CD2    4 N    CG   H20  H21
CONECT      CG     4 CD2  OD1  CB   H22
CONECT      OD1    2 CG   H23
CONECT      CB     4 CG   CA   H24  H25
CONECT      CA     4 N    CB   C    H26
CONECT      C      3 CA   O    NAV
CONECT      O      1 C
CONECT      NAV    3 C    CAR  H27
CONECT      CAR    4 NAV  CBD  H28  H29
CONECT      CBD    3 CAR  CAK  CAL
CONECT      CAK    3 CBD  CAM  H30
CONECT      CAM    3 CAK  CBF  H31
CONECT      CAL    3 CBD  CAN  H32
CONECT      CAN    3 CAL  CBF  H33
CONECT      CBF    3 CAM  CAN  CBG
CONECT      CBG    3 CBF  SAY  CBE
CONECT      SAY    2 CBG  CAO
CONECT      CAO    3 SAY  NAU  H34
CONECT      NAU    2 CAO  CBE
CONECT      CBE    3 CBG  NAU  CAB
CONECT      CAB    4 CBE  H35  H36  H37
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAX
CONECT      H5     1 CAP
CONECT      H6     1 CAP
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 NAW
CONECT      H10    1 CBJ
CONECT      H11    1 CAE
CONECT      H12    1 CAE
CONECT      H13    1 CAE
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CD2
CONECT      H21    1 CD2
CONECT      H22    1 CG
CONECT      H23    1 OD1
CONECT      H24    1 CB
CONECT      H25    1 CB
CONECT      H26    1 CA
CONECT      H27    1 NAV
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 CAK
CONECT      H31    1 CAM
CONECT      H32    1 CAL
CONECT      H33    1 CAN
CONECT      H34    1 CAO
CONECT      H35    1 CAB
CONECT      H36    1 CAB
CONECT      H37    1 CAB
END   
HET    9BK             76
HETNAM     9BK (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)car
HETNAM   2 9BK bonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1
HETNAM   3 9BK ,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2
HETNAM   4 9BK -carboxamide
FORMUL      9BK    C28 H37 N5 O5 S1

RESIDUE   9BL     48
CONECT      CAA    4 OAP  H1   H2   H3
CONECT      OAP    2 CAA  CAS
CONECT      CAS    3 OAP  OAF  CAR
CONECT      OAF    1 CAS
CONECT      CAR    3 CAS  CAC  CAK
CONECT      CAC    4 CAR  H4   H5   H6
CONECT      CAK    3 CAR  CAM  H7
CONECT      CAM    4 CAK  CAN  H8   H9
CONECT      CAN    4 CAM  CAQ  H10  H11
CONECT      CAQ    3 CAN  CAB  CAL
CONECT      CAB    4 CAQ  H12  H13  H14
CONECT      CAL    3 CAQ  CAO  H15
CONECT      CAO    4 CAL  CAY  H16  H17
CONECT      CAY    3 CAO  CAV  CAU
CONECT      CAV    3 CAY  OAH  CAX
CONECT      OAH    2 CAV  H18
CONECT      CAX    3 CAV  CAJ  CAT
CONECT      CAJ    3 CAX  OAE  H19
CONECT      OAE    1 CAJ
CONECT      CAT    3 CAX  CAD  CAW
CONECT      CAD    4 CAT  H20  H21  H22
CONECT      CAW    3 CAT  CLA  CAU
CONECT      CLA    1 CAW
CONECT      CAU    3 CAY  CAW  OAG
CONECT      OAG    2 CAU  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAK
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAL
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 OAH
CONECT      H19    1 CAJ
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAD
CONECT      H23    1 OAG
END   
HET    9BL             48
HETNAM     9BL methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-met
HETNAM   2 9BL hylphenyl)-2,6-dimethylocta-2,6-dienoate
FORMUL      9BL    C19 H23 Cl1 O5

RESIDUE   9BM     59
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  N01  C05
CONECT      N01    2 C02  O01
CONECT      O01    2 N01  C03
CONECT      C03    3 O01  C04  C05
CONECT      C04    4 C03 H041 H042 H043
CONECT      C05    3 C02  C03  C06
CONECT      C06    3 C05  C07  C24
CONECT      C07    3 C06  O05  N07
CONECT      C09    3 C10  C23  N07
CONECT      C10    3 C09  N02  C21
CONECT      N02    3 C10  C11  H02
CONECT      C11    3 N02  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C19  C18  C20
CONECT      C19    4 C17 H191 H192 H193
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    4 C17 H201 H202 H203
CONECT      C21    3 C10  C22  C1
CONECT      C22    3 C21  N1   H22
CONECT      N1     2 C22  C23
CONECT      C23    3 C09  N1   C24
CONECT      C24    3 C06  C23  H24
CONECT      C1     3 C21  O1   O02
CONECT      C00    4 O05 H001 H002 H003
CONECT      O1     1 C1
CONECT      O02    2 C1   HA
CONECT      O05    2 C07  C00
CONECT      N07    2 C07  C09
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT      H24    1 C24
CONECT      H02    1 N02
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      HA     1 O02
CONECT     H001    1 C00
CONECT     H002    1 C00
CONECT     H003    1 C00
END   
HET    9BM             59
HETNAM     9BM 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol
HETNAM   2 9BM -4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
FORMUL      9BM    C25 H26 N4 O4

RESIDUE   9BN     74
CONECT      CAP    4 CAQ  CBL  H1   H2
CONECT      CAQ    4 CAP  CBL  H3   H4
CONECT      CBL    4 CAP  CAQ  CAY  CBA
CONECT      CAY    3 CBL  OAF  CAA
CONECT      OAF    1 CAY
CONECT      CAA    4 CAY  H5   H6   H7
CONECT      CBA    3 CBL  OAH  NAW
CONECT      OAH    1 CBA
CONECT      NAW    3 CBA  CBI  H8
CONECT      CBI    4 NAW  CBK  CBB  H9
CONECT      CBK    4 CBI  CAE  CAC  CAD
CONECT      CAE    4 CBK  H10  H11  H12
CONECT      CAC    4 CBK  H13  H14  H15
CONECT      CAD    4 CBK  H16  H17  H18
CONECT      CBB    3 CBI  OAI  N
CONECT      OAI    1 CBB
CONECT      N      3 CBB  CD2  CA
CONECT      CD2    4 N    CG   H19  H20
CONECT      CG     4 CD2  OD1  CB   H21
CONECT      OD1    2 CG   H22
CONECT      CB     4 CG   CA   H23  H24
CONECT      CA     4 N    CB   C    H25
CONECT      C      3 CA   O    NAV
CONECT      O      1 C
CONECT      NAV    3 C    CAR  H26
CONECT      CAR    4 NAV  CBC  H27  H28
CONECT      CBC    3 CAR  CAK  CAL
CONECT      CAK    3 CBC  CAM  H29
CONECT      CAM    3 CAK  CBE  H30
CONECT      CAL    3 CBC  CAN  H31
CONECT      CAN    3 CAL  CBE  H32
CONECT      CBE    3 CAM  CAN  CBF
CONECT      CBF    3 CBE  SAX  CBD
CONECT      SAX    2 CBF  CAO
CONECT      CAO    3 SAX  NAU  H33
CONECT      NAU    2 CAO  CBD
CONECT      CBD    3 CBF  NAU  CAB
CONECT      CAB    4 CBD  H34  H35  H36
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 NAW
CONECT      H9     1 CBI
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAE
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CD2
CONECT      H20    1 CD2
CONECT      H21    1 CG
CONECT      H22    1 OD1
CONECT      H23    1 CB
CONECT      H24    1 CB
CONECT      H25    1 CA
CONECT      H26    1 NAV
CONECT      H27    1 CAR
CONECT      H28    1 CAR
CONECT      H29    1 CAK
CONECT      H30    1 CAM
CONECT      H31    1 CAL
CONECT      H32    1 CAN
CONECT      H33    1 CAO
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAB
END   
HET    9BN             74
HETNAM     9BN (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carb
HETNAM   2 9BN onylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,
HETNAM   3 9BN 3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-
HETNAM   4 9BN carboxamide
FORMUL      9BN    C28 H36 N4 O5 S1

RESIDUE   9BO     54
CONECT      CAA    4 CAR  H1   H2   H3
CONECT      CAR    3 CAA  OAG  OAQ
CONECT      OAG    1 CAR
CONECT      OAQ    2 CAR  CBA
CONECT      CBA    4 OAQ  CAE  CAT  H4
CONECT      CAE    4 CBA  H5   H6   H7
CONECT      CAT    3 CBA  CAC  CAL
CONECT      CAC    4 CAT  H8   H9   H10
CONECT      CAL    3 CAT  CAN  H11
CONECT      CAN    4 CAL  CAO  H12  H13
CONECT      CAO    4 CAN  CAS  H14  H15
CONECT      CAS    3 CAO  CAB  CAM
CONECT      CAB    4 CAS  H16  H17  H18
CONECT      CAM    3 CAS  CAP  H19
CONECT      CAP    4 CAM  CAZ  H20  H21
CONECT      CAZ    3 CAP  CAW  CAV
CONECT      CAW    3 CAZ  OAI  CAY
CONECT      OAI    2 CAW  H22
CONECT      CAY    3 CAW  CAK  CAU
CONECT      CAK    3 CAY  OAF  H23
CONECT      OAF    1 CAK
CONECT      CAU    3 CAY  CAD  CAX
CONECT      CAD    4 CAU  H24  H25  H26
CONECT      CAX    3 CAU  CLA  CAV
CONECT      CLA    1 CAX
CONECT      CAV    3 CAZ  CAX  OAH
CONECT      OAH    2 CAV  H27
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBA
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAM
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 OAI
CONECT      H23    1 CAK
CONECT      H24    1 CAD
CONECT      H25    1 CAD
CONECT      H26    1 CAD
CONECT      H27    1 OAH
END   
HET    9BO             54
HETNAM     9BO (2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylp
HETNAM   2 9BO henyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
FORMUL      9BO    C21 H27 Cl1 O5

RESIDUE   9BP     32
CONECT      O1     1 C4
CONECT      C6     4 C5   H10  H12  H11
CONECT      C7     4 C5   H15  H13  H14
CONECT      C9     3 C3   O2   OXT
CONECT      C8     4 C3   H16  H17  H18
CONECT      N1     3 C4   C3   H8
CONECT      C5     4 C6   C7   C4   H9
CONECT      C4     3 O1   N1   C5
CONECT      C3     4 C9   C8   N1   C2
CONECT      C2     4 C3   C1   H7   H6
CONECT      C1     4 C2   N    H5   H4
CONECT      O2     1 C9
CONECT      N      3 C1   H3   H2
CONECT      H10    1 C6
CONECT      H12    1 C6
CONECT      H11    1 C6
CONECT      H15    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H8     1 N1
CONECT      H9     1 C5
CONECT      H7     1 C2
CONECT      H6     1 C2
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H3     1 N
CONECT      OXT    2 C9   HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    9BP             32
HETNAM     9BP 4-amino-N-(2-methylpropanoyl)-D-isovaline
FORMUL      9BP    C9 H18 N2 O3

RESIDUE   9BR     58
CONECT      CAA    4 CAS  H1   H2   H3
CONECT      CAS    3 CAA  CAB  CAK
CONECT      CAB    4 CAS  H4   H5   H6
CONECT      CAK    3 CAS  CAN  H7
CONECT      CAN    4 CAK  CAQ  H8   H9
CONECT      CAQ    4 CAN  CAT  H10  H11
CONECT      CAT    3 CAQ  CAC  CAL
CONECT      CAC    4 CAT  H12  H13  H14
CONECT      CAL    3 CAT  CAO  H15
CONECT      CAO    4 CAL  CAR  H16  H17
CONECT      CAR    4 CAO  CAU  H18  H19
CONECT      CAU    3 CAR  CAD  CAM
CONECT      CAD    4 CAU  H20  H21  H22
CONECT      CAM    3 CAU  CAP  H23
CONECT      CAP    4 CAM  CBA  H24  H25
CONECT      CBA    3 CAP  CAX  CAW
CONECT      CAX    3 CBA  OAH  CAZ
CONECT      OAH    2 CAX  H26
CONECT      CAZ    3 CAX  CAJ  CAV
CONECT      CAJ    3 CAZ  OAF  H27
CONECT      OAF    1 CAJ
CONECT      CAV    3 CAZ  CAE  CAY
CONECT      CAE    4 CAV  H28  H29  H30
CONECT      CAY    3 CAV  CLA  CAW
CONECT      CLA    1 CAY
CONECT      CAW    3 CBA  CAY  OAG
CONECT      OAG    2 CAW  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAK
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAL
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAD
CONECT      H23    1 CAM
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 OAH
CONECT      H27    1 CAJ
CONECT      H28    1 CAE
CONECT      H29    1 CAE
CONECT      H30    1 CAE
CONECT      H31    1 OAG
END   
HET    9BR             58
HETNAM     9BR 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trime
HETNAM   2 9BR thyldodeca-2,6,10-trien-1-yl]benzaldehyde
FORMUL      9BR    C23 H31 Cl1 O3

RESIDUE   9BS     19
CONECT      N3     2 C6   C9
CONECT      C4     3 C6   N1   C5
CONECT      N2     2 C7   C6
CONECT      C7     3 N2   C8   H1
CONECT      C6     3 N3   C4   N2
CONECT      C9     3 N3   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C1     3 C2   C5   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   N1   H6
CONECT      N1     2 C4   C3
CONECT      C5     3 C4   C1   H7
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C5
END   
HET    9BS             19
HETNAM     9BS 2-(pyridin-2-yl)pyrimidine
FORMUL      9BS    C9 H7 N3

RESIDUE   9BT     66
CONECT      CAA    4 CBA  H1   H2   H3
CONECT      CBA    3 CAA  NAS  CBC
CONECT      NAS    2 CBA  CAN
CONECT      CAN    3 NAS  SAV  H4
CONECT      SAV    2 CAN  CBC
CONECT      CBC    3 CBA  SAV  CBB
CONECT      CBB    3 CBC  CAM  CAL
CONECT      CAM    3 CBB  CAK  H5
CONECT      CAK    3 CAM  CAZ  H6
CONECT      CAL    3 CBB  CAJ  H7
CONECT      CAJ    3 CAL  CAZ  H8
CONECT      CAZ    3 CAK  CAJ  CAP
CONECT      CAP    4 CAZ  NAT  H9   H10
CONECT      NAT    3 CAP  C    H11
CONECT      C      3 NAT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H12
CONECT      CB     4 CA   CG   H13  H14
CONECT      CG     4 CB   OD1  CD2  H15
CONECT      OD1    2 CG   H16
CONECT      CD2    4 CG   N    H17  H18
CONECT      N      3 CA   CD2  CAY
CONECT      CAY    3 N    OAG  CBF
CONECT      OAG    1 CAY
CONECT      CBF    4 CAY  CBH  NAU  H19
CONECT      CBH    4 CBF  CAC  CAD  CAB
CONECT      CAC    4 CBH  H20  H21  H22
CONECT      CAD    4 CBH  H23  H24  H25
CONECT      CAB    4 CBH  H26  H27  H28
CONECT      NAU    3 CBF  CAW  H29
CONECT      CAW    3 NAU  OAE  CAO
CONECT      OAE    1 CAW
CONECT      CAO    4 CAW  OAH  H30  H31
CONECT      OAH    2 CAO  H32
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAM
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 NAT
CONECT      H12    1 CA
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CG
CONECT      H16    1 OD1
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CBF
CONECT      H20    1 CAC
CONECT      H21    1 CAC
CONECT      H22    1 CAC
CONECT      H23    1 CAD
CONECT      H24    1 CAD
CONECT      H25    1 CAD
CONECT      H26    1 CAB
CONECT      H27    1 CAB
CONECT      H28    1 CAB
CONECT      H29    1 NAU
CONECT      H30    1 CAO
CONECT      H31    1 CAO
CONECT      H32    1 OAH
END   
HET    9BT             66
HETNAM     9BT (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanyletha
HETNAM   2 9BT noylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl
HETNAM   3 9BT )phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      9BT    C24 H32 N4 O5 S1

RESIDUE   9BU     57
CONECT      CAD    4 CBB  H1   H2   H3
CONECT      CBB    4 CAD  CAE  CAU  H4
CONECT      CAE    4 CBB  H5   H6   H7
CONECT      CAU    3 CBB  OAG  OAR
CONECT      OAG    1 CAU
CONECT      OAR    2 CAU  CAN
CONECT      CAN    4 OAR  CAL  H8   H9
CONECT      CAL    3 CAN  CAS  H10
CONECT      CAS    3 CAL  CAA  CAO
CONECT      CAA    4 CAS  H11  H12  H13
CONECT      CAO    4 CAS  CAP  H14  H15
CONECT      CAP    4 CAO  CAT  H16  H17
CONECT      CAT    3 CAP  CAB  CAM
CONECT      CAB    4 CAT  H18  H19  H20
CONECT      CAM    3 CAT  CAQ  H21
CONECT      CAQ    4 CAM  CBA  H22  H23
CONECT      CBA    3 CAQ  CAX  CAW
CONECT      CAX    3 CBA  OAI  CAZ
CONECT      OAI    2 CAX  H24
CONECT      CAZ    3 CAX  CAK  CAV
CONECT      CAK    3 CAZ  OAF  H25
CONECT      OAF    1 CAK
CONECT      CAV    3 CAZ  CAC  CAY
CONECT      CAC    4 CAV  H26  H27  H28
CONECT      CAY    3 CAV  CLA  CAW
CONECT      CLA    1 CAY
CONECT      CAW    3 CBA  CAY  OAH
CONECT      OAH    2 CAW  H29
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CBB
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAL
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAM
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 OAI
CONECT      H25    1 CAK
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAC
CONECT      H29    1 OAH
END   
HET    9BU             57
HETNAM     9BU (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphen
HETNAM   2 9BU yl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
FORMUL      9BU    C22 H29 Cl1 O5

RESIDUE   9BV     19
CONECT      C4     3 C3   C5   N10
CONECT      C7     3 C5   N8   O14
CONECT      C6     3 C1   C5   HC6
CONECT      C9     3 N8   N10  N11
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C4   C2   HC3
CONECT      C5     3 C4   C7   C6
CONECT      N8     3 C7   C9   N13
CONECT      N10    2 C4   C9
CONECT      N11    2 C9   N12
CONECT      N12    2 N11  N13
CONECT      N13    2 N8   N12
CONECT      O14    2 C7  HO14
CONECT      HC6    1 C6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HO14    1 O14
END   
HET    9BV             19
HETNAM     9BV tetrazolo[5,1-b]quinazolin-9-ol
FORMUL      9BV    C8 H5 N5 O1

RESIDUE   9BW     69
CONECT      CAN    4 CAO  CBE  H1   H2
CONECT      CAO    4 CAN  CBE  H3   H4
CONECT      CBE    4 CAN  CAO  CAX  H5
CONECT      CAX    3 CBE  OAF  NAU
CONECT      OAF    1 CAX
CONECT      NAU    3 CAX  CBG  H6
CONECT      CBG    4 NAU  CBI  CAY  H7
CONECT      CBI    4 CBG  CAD  CAB  CAC
CONECT      CAD    4 CBI  H8   H9   H10
CONECT      CAB    4 CBI  H11  H12  H13
CONECT      CAC    4 CBI  H14  H15  H16
CONECT      CAY    3 CBG  OAG  N
CONECT      OAG    1 CAY
CONECT      N      3 CAY  CD2  CA
CONECT      CD2    4 N    CG   H17  H18
CONECT      CG     4 CD2  OD1  CB   H19
CONECT      OD1    2 CG   H20
CONECT      CB     4 CG   CA   H21  H22
CONECT      CA     4 N    CB   C    H23
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      NAT    3 C    CAP  H24
CONECT      CAP    4 NAT  CAZ  H25  H26
CONECT      CAZ    3 CAP  CAI  CAJ
CONECT      CAI    3 CAZ  CAK  H27
CONECT      CAK    3 CAI  CBB  H28
CONECT      CAJ    3 CAZ  CAL  H29
CONECT      CAL    3 CAJ  CBB  H30
CONECT      CBB    3 CAK  CAL  CBC
CONECT      CBC    3 CBB  SAV  CBA
CONECT      SAV    2 CBC  CAM
CONECT      CAM    3 SAV  NAS  H31
CONECT      NAS    2 CAM  CBA
CONECT      CBA    3 CBC  NAS  CAA
CONECT      CAA    4 CBA  H32  H33  H34
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CBE
CONECT      H6     1 NAU
CONECT      H7     1 CBG
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CG
CONECT      H20    1 OD1
CONECT      H21    1 CB
CONECT      H22    1 CB
CONECT      H23    1 CA
CONECT      H24    1 NAT
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H27    1 CAI
CONECT      H28    1 CAK
CONECT      H29    1 CAJ
CONECT      H30    1 CAL
CONECT      H31    1 CAM
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
END   
HET    9BW             69
HETNAM     9BW (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3
HETNAM   2 9BW ,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-
HETNAM   3 9BW yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      9BW    C26 H34 N4 O4 S1

RESIDUE   9BX     58
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    4 CAU  CAW  OAV  CAS
CONECT      CAW    4 CAT  H4   H5   H6
CONECT      OAV    2 CAT  H7
CONECT      CAS    3 CAT  OAX  CAR
CONECT      OAX    1 CAS
CONECT      CAR    3 CAS  CAQ  H8
CONECT      CAQ    3 CAR  CAO  H10
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAP    4 CAO  H11  H12  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAM    4 CAN  CAL  H16  H17
CONECT      CAL    4 CAM  CAJ  H18  H19
CONECT      CAJ    3 CAL  CAK  CAI
CONECT      CAK    4 CAJ  H21  H22  H23
CONECT      CAI    3 CAJ  CAH  H24
CONECT      CAH    4 CAI  CAG  H26  H27
CONECT      CAG    3 CAH  CAY  CAE
CONECT      CAY    3 CAG  OAZ  CBA
CONECT      OAZ    2 CAY  H28
CONECT      CBA    3 CAY  CBB  CAB
CONECT      CBB    3 CBA  OBC  H29
CONECT      OBC    1 CBB
CONECT      CAB    3 CBA  CAA  CAC
CONECT      CAA    4 CAB  H30  H31  H32
CONECT      CAC    3 CAB  CLA  CAE
CONECT      CLA    1 CAC
CONECT      CAE    3 CAG  CAC  OAF
CONECT      OAF    2 CAE  H33
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 OAV
CONECT      H8     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAN
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 CAK
CONECT      H24    1 CAI
CONECT      H26    1 CAH
CONECT      H27    1 CAH
CONECT      H28    1 OAZ
CONECT      H29    1 CBB
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CAA
CONECT      H33    1 OAF
END   
HET    9BX             58
HETNAM     9BX 3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-
HETNAM   2 9BX trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzal
HETNAM   3 9BX dehyde
FORMUL      9BX    C23 H29 Cl1 O5

RESIDUE   9BY     27
CONECT      N3     2 C10  C12
CONECT      C4     3 N2   C3   C5
CONECT      N2     3 C4   C7   C8
CONECT      C7     3 N2   N1   C10
CONECT      C6     3 C1   C5   H1
CONECT      C9     3 C8   O1   O2
CONECT      C8     4 N2   C9   H2   H3
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C5     3 C4   C6   N1
CONECT      N1     2 C7   C5
CONECT      O1     2 C9   H7
CONECT      O2     1 C9
CONECT      C10    3 N3   C7   C11
CONECT      C11    3 C10  S1   H8
CONECT      S1     2 C11  C12
CONECT      C12    3 N3   S1   H9
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 O1
CONECT      H8     1 C11
CONECT      H9     1 C12
END   
HET    9BY             27
HETNAM     9BY [2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid
FORMUL      9BY    C12 H9 N3 O2 S1

RESIDUE   9BZ     30
CONECT      O11    1 C09
CONECT      C09    3 O11  O10  C08
CONECT      O10    2 C09  H1
CONECT      C08    4 C09  N07  C12  H2
CONECT      N07    3 C08  C03  C06
CONECT      C03    4 N07  C02  S04  H4
CONECT      C02    4 C03  S01  H5   H6
CONECT      S01    2 C02  H7
CONECT      S04    2 C03  C05
CONECT      C05    4 S04  C06  H8   H9
CONECT      C06    4 N07  C05  S13  H10
CONECT      S13    2 C06  C12
CONECT      C12    4 C08  S13  C15  C14
CONECT      C15    4 C12  H11  H12  H13
CONECT      C14    4 C12  H14  H15  H16
CONECT      H1     1 O10
CONECT      H2     1 C08
CONECT      H4     1 C03
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 S01
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
END   
HET    9BZ             30
HETSYN     9BZ L-VC26
HETNAM     9BZ (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)
HETNAM   2 9BZ -3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazo
HETNAM   3 9BZ le-3-carboxylic acid
FORMUL      9BZ    C9 H15 N1 O2 S3

RESIDUE   9C0     42
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C10  C1   C2
CONECT      C6     3 C4   C17  C3
CONECT      C7     3 C8   C9   H2
CONECT      C8     3 C7   C10  H3
CONECT      C10    3 C5   C8   C11
CONECT      C13    4 C12  S22  H4   H5
CONECT      C15    4 C17  H6   H7   H8
CONECT      C17    4 C6   C15  C14  C16
CONECT      C1     3 C5   C3   H9
CONECT      C2     3 C4   C5   H10
CONECT      C3     3 C6   C1   H11
CONECT      C9     3 C7   N19  H12
CONECT      C11    3 C10  N18  N19
CONECT      C12    4 C13  N19  H13  H14
CONECT      C14    4 C17  H15  H16  H17
CONECT      C16    4 C17  H18  H19  H20
CONECT      N18    2 C11  S22
CONECT      N19    3 C9   C11  C12
CONECT      O20    1 S22
CONECT      O21    1 S22
CONECT      S22    4 C13  N18  O20  O21
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
END   
HET    9C0             42
HETNAM     9C0 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,
HETNAM   2 9C0 4]thiadiazine 2,2-dioxide
FORMUL      9C0    C17 H20 N2 O2 S1

RESIDUE   9C1     34
CONECT      C10    3 C11  C09  H1A
CONECT      C11    3 C10  C12  H2A
CONECT      C12    4 C11 CL13  H3A  H4A
CONECT      C3     4 C4   C2   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      O14    1 C09
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   H1   O1
CONECT      C2     4 C3   C1   N2   H2
CONECT      N2     3 C2   C09 HN21
CONECT      C09    3 C10  O14  N2
CONECT     CL13    1 C12
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1A    1 C10
CONECT      H2A    1 C11
CONECT      H3A    1 C12
CONECT      H4A    1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
END   
HET    9C1             34
HETSYN     9C1 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-gluc
HETSYN   2 9C1 ose; 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-gluc
HETSYN   3 9C1 ose; 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucos
HETSYN   4 9C1 e
HETNAM     9C1 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-gluc
HETNAM   2 9C1 opyranose
FORMUL      9C1    C10 H16 Cl1 N1 O6

RESIDUE   9C2     29
CONECT      O3     2 C3   H1
CONECT      C4     4 C5   O4   C3   H2
CONECT      C5     4 C4   O5   H3   H4
CONECT      O4     2 C4   H5
CONECT      N1     3 C1   N    H6
CONECT      O5     2 C5   P
CONECT      O6     2 P    H7
CONECT      O7     1 P
CONECT      O8     2 P    H8
CONECT      P      4 O5   O6   O7   O8
CONECT      C3     4 O3   C4   C2   H9
CONECT      C2     4 C3   O2   C1   H10
CONECT      O2     2 C2   H11
CONECT      C1     3 N1   C2   O1
CONECT      O1     1 C1
CONECT      N      3 N1   H12  H13
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 O4
CONECT      H6     1 N1
xxCONECT      H7     1 O6
xxCONECT      H8     1 O8
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 O2
CONECT      H12    1 N
CONECT      H13    1 N
END   
HET    9C2             29
HETNAM     9C2 [(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-
HETNAM   2 9C2 oxidanylidene-pentyl] dihydrogen phosphate
FORMUL      9C2    C5 H13 N2 O8 P1

RESIDUE   9C3     40
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C10  C1   C2
CONECT      C6     3 C4   C3   O21
CONECT      C7     3 C8   C9   H2
CONECT      C8     3 C7   C10  H3
CONECT      C10    3 C5   C8   C11
CONECT      C13    4 C12  S22  H4   H5
CONECT      C15    4 C16  H6   H7   H8
CONECT      C1     3 C5   C3   H9
CONECT      C2     3 C4   C5   H10
CONECT      C3     3 C6   C1   H11
CONECT      C9     3 C7   N18  H12
CONECT      C11    3 C10  N17  N18
CONECT      C12    4 C13  N18  H13  H14
CONECT      C14    4 C16  H15  H16  H17
CONECT      C16    4 C15  C14  O21  H18
CONECT      N17    2 C11  S22
CONECT      N18    3 C9   C11  C12
CONECT      O19    1 S22
CONECT      O20    1 S22
CONECT      O21    2 C6   C16
CONECT      S22    4 C13  N17  O19  O20
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
END   
HET    9C3             40
HETNAM     9C3 9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6
HETNAM   2 9C3 ~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
FORMUL      9C3    C16 H18 N2 O3 S1

RESIDUE   9C4     26
CONECT      OAA    2 CAI  HAA
CONECT      CAI    3 OAA  OAB  CAN
CONECT      OAB    1 CAI
CONECT      CAN    4 CAI  OAG  CAH  CAM
CONECT      OAG    2 CAN  HAG
CONECT      CAH    4 CAN  CAJ HAH1 HAH2
CONECT      CAJ    4 CAH  OAC  CAK  HAJ
CONECT      OAC    2 CAJ  HAC
CONECT      CAK    4 CAJ  OAD  CAL  HAK
CONECT      OAD    2 CAK  HAD
CONECT      CAL    4 CAK  OAE  CAM  HAL
CONECT      OAE    2 CAL  HAE
CONECT      CAM    4 CAN  CAL  OAF  HAM
CONECT      OAF    2 CAM  HAF
CONECT      HAA    1 OAA
CONECT      HAG    1 OAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAC    1 OAC
CONECT      HAK    1 CAK
CONECT      HAD    1 OAD
CONECT      HAL    1 CAL
CONECT      HAE    1 OAE
CONECT      HAF    1 OAF
END   
HET    9C4             26
HETNAM     9C4 (2S)-2-HYDROXY-3-EPIQUINIC ACID
FORMUL      9C4    C7 H12 O7

RESIDUE   9C5     39
CONECT      OAE    2 CAD  H1
CONECT      CAD    4 OAE  CAC  H2   H3
CONECT      CAC    4 CAD  NAB  H4   H5
CONECT      NAB    3 CAC  CAA  CAF
CONECT      CAA    4 NAB  H6   H7   H8
CONECT      CAF    3 NAB  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H9
CONECT      CAJ    3 CAK  CAI  H10
CONECT      CAG    3 CAF  CAH  H11
CONECT      CAH    3 CAG  CAI  H12
CONECT      CAI    3 CAJ  CAH  CAL
CONECT      CAL    3 CAI  NAM  NAV
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  CAS  CAO
CONECT      CAS    3 CAN  CAR  H13
CONECT      CAR    3 CAS  CAQ  H14
CONECT      CAQ    3 CAR  CAP  H15
CONECT      CAP    3 CAQ  CAO  H16
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAT    3 CAO  OAU  NAV
CONECT      OAU    1 CAT
CONECT      NAV    3 CAL  CAT  H17
CONECT      H1     1 OAE
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAS
CONECT      H14    1 CAR
CONECT      H15    1 CAQ
CONECT      H16    1 CAP
CONECT      H17    1 NAV
END   
HET    9C5             39
HETNAM     9C5 2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazo
HETNAM   2 9C5 lin-4-one
FORMUL      9C5    C17 H17 N3 O2

RESIDUE   9C6     41
CONECT      N1     3 C4   C5   C7
CONECT      C4     3 N1   C3   H1
CONECT      C5     3 N1   N2   C1
CONECT      C6     4 C7   S1   H2   H3
CONECT      C7     4 N1   C6   H4   H5
CONECT      C8     3 C13  C1   C9
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C8   C12  H7
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C18  C16  H9
CONECT      O2     1 S1
CONECT      S1     4 C6   O2   O1   N2
CONECT      O1     1 S1
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      N2     2 C5   S1
CONECT      C1     3 C5   C8   C2
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C10  C12  O3
CONECT      C9     3 C8   C10  H14
CONECT      O3     2 C11  C14
CONECT      C14    3 C15  O3   C19
CONECT      C19    3 C14  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C16    3 C15  C17  H17
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H13    1 C12
CONECT      H14    1 C9
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C16
END   
HET    9C6             41
HETNAM     9C6 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,
HETNAM   2 9C6 1-c][1,2,4]thiadiazine-2,2-dione
FORMUL      9C6    C19 H16 N2 O3 S1

RESIDUE   9C8     41
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  NAC  H4   H5
CONECT      NAC    3 CAB  CAD  CAF
CONECT      CAD    4 NAC  CAE  H6   H7
CONECT      CAE    4 CAD  H8   H9   H10
CONECT      CAF    3 NAC  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H11
CONECT      CAJ    3 CAK  CAI  H12
CONECT      CAG    3 CAF  CAH  H13
CONECT      CAH    3 CAG  CAI  H14
CONECT      CAI    3 CAJ  CAH  CAL
CONECT      CAL    3 CAI  NAM  NAV
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  H15
CONECT      CAP    3 CAO  CAQ  H16
CONECT      CAQ    3 CAP  CAR  H17
CONECT      CAR    3 CAQ  CAS  H18
CONECT      CAS    3 CAN  CAR  CAT
CONECT      CAT    3 CAS  OAU  NAV
CONECT      OAU    1 CAT
CONECT      NAV    3 CAL  CAT  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAK
CONECT      H12    1 CAJ
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAR
CONECT      H19    1 NAV
END   
HET    9C8             41
HETNAM     9C8 2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
FORMUL      9C8    C18 H19 N3 O1

RESIDUE   9C9     66
CONECT      C1     3 O2   C3   N16
CONECT      O2     1 C1
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C7   C5
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   CL2  C5
CONECT      CL2    1 C10
CONECT      C5     3 C6   C10  C4
CONECT      C4     4 C5   C3   H4   H5
CONECT      C3     4 C1   C4   C11  H6
CONECT      C11    4 C3   N12  H7   H8
CONECT      N12    3 C11  C13  H9
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C13  N62
CONECT      N62    3 N14  C63  C68
CONECT      C63    4 N62  H10  H11  H12
CONECT      C68    4 N62  H13  H14  H15
CONECT      C15    4 C13  N16  H16  H17
CONECT      N16    3 C1   C15  C17
CONECT      C17    4 N16  C19  H18  H19
CONECT      C19    3 C17  O30  N20
CONECT      O30    1 C19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  C25  C29
CONECT      C25    3 C21  C26  H21
CONECT      C26    3 C25  C27  C60
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C21  C28  H24
CONECT      C60    3 C26  C64  C61
CONECT      C64    3 C60  N63  H25
CONECT      N63    2 C64  N71
CONECT      N71    3 N63  C67  C61
CONECT      C67    4 N71  H26  H27  H28
CONECT      C61    3 C60  N71  H29
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 N12
CONECT      H10    1 C63
CONECT      H11    1 C63
CONECT      H12    1 C63
CONECT      H13    1 C68
CONECT      H14    1 C68
CONECT      H15    1 C68
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C64
CONECT      H26    1 C67
CONECT      H27    1 C67
CONECT      H28    1 C67
CONECT      H29    1 C61
END   
HET    9C9             66
HETNAM     9C9 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhy
HETNAM   2 9C9 drazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-
HETNAM   3 9C9 1H-pyrazol-4-yl)phenyl]acetamide
FORMUL      9C9    C26 H29 Cl2 N7 O2

RESIDUE   9CA     22
CONECT      C9A    3 C1   C4A  N9
CONECT      C1     3 C9A  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C9A  C4   C4B
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   N9
CONECT      N9     3 C9A  C8A  HN9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    9CA             22
HETNAM     9CA 9H-CARBAZOLE
FORMUL      9CA    C12 H9 N1

RESIDUE   9CB     39
CONECT      OAE    2 CAD  H1
CONECT      CAD    4 OAE  CAC  H2   H3
CONECT      CAC    4 CAD  NAB  H4   H5
CONECT      NAB    3 CAC  CAA  CAF
CONECT      CAA    4 NAB  H6   H7   H8
CONECT      CAF    3 NAB  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H9
CONECT      CAJ    3 CAK  CAI  H10
CONECT      CAG    3 CAF  CAH  H11
CONECT      CAH    3 CAG  CAI  H12
CONECT      CAI    3 CAJ  CAH  CAL
CONECT      CAL    3 CAI  NAM  NAW
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  CAT  CAO
CONECT      CAT    3 CAN  CAR  H13
CONECT      CAR    3 CAT  CL   CAQ
CONECT      CL     1 CAR
CONECT      CAQ    3 CAR  CAP  H14
CONECT      CAP    3 CAQ  CAO  H15
CONECT      CAO    3 CAN  CAP  CAU
CONECT      CAU    3 CAO  OAV  NAW
CONECT      OAV    1 CAU
CONECT      NAW    3 CAL  CAU  H16
CONECT      H1     1 OAE
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAT
CONECT      H14    1 CAQ
CONECT      H15    1 CAP
CONECT      H16    1 NAW
END   
HET    9CB             39
HETNAM     9CB 7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3
HETNAM   2 9CB ~{H}-quinazolin-4-one
FORMUL      9CB    C17 H16 Cl1 N3 O2

RESIDUE   9CC     41
CONECT      C1     3 C2   C9   O1
CONECT      C8     3 C9   O3   O4
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   C2   O2
CONECT      C7     4 C6   C10  O3   H2
CONECT      C6     4 C7   C5   H3   H4
CONECT      C2     3 C1   C3   H5
CONECT      C5     3 C4   C6   C9
CONECT      C9     3 C1   C8   C5
CONECT      C10    4 C7   C11  H6   H7
CONECT      C11    4 C10  C15  O5   H8
CONECT      C12    4 C13  C16  O5   H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      O3     2 C8   C7
CONECT      C15    4 C11  C14  H14  H15
CONECT      C16    4 C12  H16  H17  H18
CONECT      O5     2 C11  C12
CONECT      O4     1 C8
CONECT      O2     2 C3   H19
CONECT      O1     2 C1   H20
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 O2
CONECT      H20    1 O1
END   
HET    9CC             41
HETNAM     9CC (3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl
HETNAM   2 9CC }-3,4-dihydro-1H-2-benzopyran-1-one
FORMUL      9CC    C16 H20 O5

RESIDUE   9CD     34
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   H1   O1
CONECT      C2     4 C3   C1   N2   H2
CONECT      N2     3 C2   C12 HN21
CONECT      C12    3 N2   C13  O16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  H15  H16  H17
CONECT      O16    1 C12
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
END   
HET    9CD             34
HETSYN     9CD 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose; 2-{
HETSYN   2 9CD [(2E)-but-2-enoyl]amino}-2-deoxy-D-glucose; 2-{[(2E)-bu
HETSYN   3 9CD t-2-enoyl]amino}-2-deoxy-glucose
HETNAM     9CD 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranos
HETNAM   2 9CD e
FORMUL      9CD    C10 H17 N1 O6

RESIDUE   9CE     29
CONECT      NAR    3 CAP  CAH  H1
CONECT      CAP    3 NAR  OAQ  CAK
CONECT      OAQ    1 CAP
CONECT      CAK    3 CAP  CAL  CAJ
CONECT      CAL    3 CAK  CAM  H2
CONECT      CAM    3 CAL  CAN  H3
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAN  CAJ  H5
CONECT      CAJ    3 CAK  CAO  NAI
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAR  NAI  CAG
CONECT      CAG    3 CAH  CAF  CAB
CONECT      CAF    3 CAG  CAE  H6
CONECT      CAE    3 CAF  CAD  H7
CONECT      CAD    3 CAE  CAC  H8
CONECT      CAC    3 CAD  CAB  H9
CONECT      CAB    3 CAG  CAC  NAA
CONECT      NAA    3 CAB  H10  H11
CONECT      H1     1 NAR
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 CAD
CONECT      H9     1 CAC
CONECT      H10    1 NAA
CONECT      H11    1 NAA
END   
HET    9CE             29
HETNAM     9CE 2-(2-aminophenyl)-3~{H}-quinazolin-4-one
FORMUL      9CE    C14 H11 N3 O1

RESIDUE   9CF     41
CONECT      C15    4 C14  C11  H1   H2
CONECT      C14    4 C15  C13  H3   H4
CONECT      C13    4 C14  C12  H5   H6
CONECT      C12    4 C13  C16  O5   H7
CONECT      C16    4 C12  H8   H9   H10
CONECT      O5     2 C12  C11
CONECT      C11    4 C15  O5   C10  H11
CONECT      C10    4 C11  C7   H12  H13
CONECT      C7     4 C10  C6   O3   H14
CONECT      C6     4 C7   C5   H15  H16
CONECT      O3     2 C7   C8
CONECT      C8     3 O3   O4   C9
CONECT      O4     1 C8
CONECT      C9     3 C8   C5   C1
CONECT      C5     3 C6   C9   C4
CONECT      C4     3 C5   C3   H17
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   H18
CONECT      C2     3 C3   C1   H19
CONECT      C1     3 C9   C2   O1
CONECT      O1     2 C1   H20
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C4
CONECT      H18    1 O2
CONECT      H19    1 C2
CONECT      H20    1 O1
END   
HET    9CF             41
HETNAM     9CF (3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl
HETNAM   2 9CF }-3,4-dihydro-1H-2-benzopyran-1-one
FORMUL      9CF    C16 H20 O5

RESIDUE   9CG     22
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  H2
CONECT      C02    3 C13  O01  O03
CONECT      C04    4 C05  O03  H3   H4
CONECT      C05    3 C04  C06  C14
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  C14
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C02  C12  C14
CONECT      C14    3 C05  C09  C13
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C12
END   
HET    9CG             22
HETNAM     9CG 1H,3H-naphtho[1,8-cd]pyran-1-one
FORMUL      9CG    C12 H8 O2

RESIDUE   9CH     53
CONECT      C14    3 C13  C15  C21
CONECT      C10    3 C09  N11  O22
CONECT      C13    3 C14  N12  O22
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  C31
CONECT      C03    3 N02  N04  O33
CONECT      N04    3 C03  C05  C06
CONECT      C05    4 N04  H4   H5   H6
CONECT      C06    3 N04  C07  O32
CONECT      C07    3 C06  N08  C31
CONECT      N08    3 C07  C09  C23
CONECT      C09    4 C10  N08  H7   H8
CONECT      N11    2 C10  N12
CONECT      N12    2 C13  N11
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  CL1  C19
CONECT      CL1    1 C17
CONECT      C19    3 C17  CL2  C21
CONECT      CL2    1 C19
CONECT      C21    3 C14  C19  H11
CONECT      O22    2 C10  C13
CONECT      C23    3 N08  N24  N30
CONECT      N24    3 C23  C25  C29
CONECT      C25    4 N24  C26  H12  H13
CONECT      C26    4 C25  N27  H14  H15
CONECT      N27    3 C26  C28  H16
CONECT      C28    4 N27  C29  H18  H19
CONECT      C29    4 N24  C28  H20  H21
CONECT      N30    2 C23  C31
CONECT      C31    3 N02  C07  N30
CONECT      O32    1 C06
CONECT      O33    1 C03
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 N27
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
END   
HET    9CH             53
HETNAM     9CH 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]
HETNAM   2 9CH -1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione
FORMUL      9CH    C20 H20 Cl2 N8 O3

RESIDUE   9CI     63
CONECT      C02    4 C03  C12  O01  H1
CONECT      C03    4 C02  N04  H2   H3
CONECT      C05    4 C06  N04  H4   H5
CONECT      C06    4 C05  C07  C11  H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C09  C11  H13  H14
CONECT      C11    4 C06  C10  H15  H16
CONECT      C12    4 C02  N13  H17  H18
CONECT      C14    3 C16  N13  O15
CONECT      C16    4 C14  C17  H19  H20
CONECT      C17    4 C16  C18  C24  H21
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C18  C22  H26
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C24  C28  H31
CONECT      N04    3 C03  C05  H32
CONECT      N13    3 C12  C14  H34
CONECT      O01    2 C02  H35
CONECT      O15    1 C14
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 N04
CONECT      H34    1 N13
CONECT      H35    1 O01
END   
HET    9CI             63
HETSYN     9CI N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,
HETSYN   2 9CI 3-diphenylpropanamide
HETNAM     9CI N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,
HETNAM   2 9CI 3-diphenyl-propanamide
FORMUL      9CI    C25 H34 N2 O2

RESIDUE   9CJ     46
CONECT      O4     1 C7
CONECT      C7     3 O4   C6   N
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     3 C6   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C20    3 C5   C1   H20
CONECT      C1     3 C2   C20  O
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      N      3 C7   C8   H
CONECT      C8     3 N    C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  C14
CONECT      C11    3 C12  O3   C10
CONECT      O3     2 C11  H31
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C14    3 C12  N1   C15
CONECT      N1     2 C14  C18
CONECT      C18    3 N1   C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C16  O2   O1
CONECT      O2     1 C19
CONECT      O1     2 C19  H1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H      1 N
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H1     1 O1
CONECT      H31    1 O3
END   
HET    9CJ             46
HETNAM     9CJ 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phen
HETNAM   2 9CJ yl]pyridine-4-carboxylic acid
FORMUL      9CJ    C21 H18 N2 O5

RESIDUE   9CK     49
CONECT      C10    4 C11  N09  H1   H2
CONECT      N12    3 C11  C23  N13
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C16  C18  H4
CONECT      C21    4 C22  N13  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C26    3 C05  C27  H9
CONECT      C02    3 C03  C27  N01
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C26  C04  C06
CONECT      C06    4 C05  N07  H12  H13
CONECT      C08    3 N07  N09  O25
CONECT      C11    3 C10  N12  O24
CONECT      C14    3 C15  C19  N13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C14  C18  BR
CONECT      C23    4 N12  C22  H16  H17
CONECT      C27    3 C26  C02  H18
CONECT      N01    3 C02  H19  H20
CONECT      N07    3 C06  C08  H21
CONECT      N09    3 C10  C08  H22
CONECT      N13    3 N12  C21  C14
CONECT      O24    1 C11
CONECT      O25    1 C08
CONECT      BR     1 C19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C26
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 N01
CONECT      H20    1 N01
CONECT      H21    1 N07
CONECT      H22    1 N09
END   
HET    9CK             49
HETNAM     9CK 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazo
HETNAM   2 9CK lidin-1-yl]-2-oxidanylidene-ethyl]urea
FORMUL      9CK    C19 H22 Br1 N5 O2

RESIDUE   9CL     15
CONECT      C      4 C1   CL1  H    HA
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    9CL             15
HETNAM     9CL (chloromethyl)benzene
FORMUL      9CL    C7 H7 Cl1

RESIDUE   9CM     29
CONECT      C1     3 C2   C5   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     4 C2   C7   N    H2
CONECT      C4     4 C5   N    H3   H4
CONECT      C5     4 C1   C4   N1   H5
CONECT      C6     3 N    O    N1
CONECT      C7     3 C3   O5   N2
CONECT      O5     1 C7
CONECT      N2     3 C7   H6   H7
CONECT      N      3 C3   C4   C6
CONECT      O      1 C6
CONECT      N1     3 C5   C6   O1
CONECT      O1     2 N1   S
CONECT      S      4 O1   O3   O4   O2
CONECT      O3     1 S
CONECT      O4     2 S    H11
CONECT      O2     1 S
CONECT      C      4 C1   H8   H9   H10
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 O4
END   
HET    9CM             29
HETNAM     9CM (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.
HETNAM   2 9CM 2.1]oct-3-ene-2-carboxamide
FORMUL      9CM    C8 H11 N3 O6 S1

RESIDUE   9CO     93
CONECT      C10    3 O2   C9   N3
CONECT      O2     1 C10
CONECT      C9     4 C10  C8   H1   H2
CONECT      C8     4 C9   C7   H3   H4
CONECT      C7     4 C8   C6   H5   H6
CONECT      C6     4 C7   C4   H7   H8
CONECT      C4     4 C6   S1   C3   H9
CONECT      S1     2 C4   C5
CONECT      C5     4 S1   C2   H10  H11
CONECT      C2     4 C5   N1   C3   H12
CONECT      N1     3 C2   C1   H13
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H14
CONECT      C3     4 C4   C2   N2   H15
CONECT      N3     3 C10  C11  H16
CONECT      C11    4 N3   C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 C12  O3   H21  H22
CONECT      C14    3 C15  N4   H23
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C15  C17  H25
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C19  N4
CONECT      C19    4 C18  C20  C30  O3
CONECT      C20    3 C19  C21  N8
CONECT      C21    3 C20  C22  H27
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C23  C25  N8
CONECT      C25    3 C24  C26  N7
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C27  C29  H32
CONECT      C29    3 C28  N7   H33
CONECT      C30    3 C19  C31  N5
CONECT      C31    3 C30  C32  H34
CONECT      C32    3 C31  C33  H35
CONECT      C33    3 C32  C34  H36
CONECT      C34    3 C33  C35  N5
CONECT      C35    3 C34  C36  N6
CONECT      C36    3 C35  C37  H37
CONECT      C37    3 C36  C38  H38
CONECT      C38    3 C37  C39  H39
CONECT      C39    3 C38  N6   H40
CONECT      N4     3 CO1  C14  C18
CONECT      N5     3 CO1  C30  C34
CONECT      N6     3 CO1  C35  C39
CONECT      N7     3 CO1  C25  C29
CONECT      N8     3 CO1  C20  C24
CONECT      O3     2 C13  C19
CONECT      O4     1 CO1
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C2
CONECT      H13    1 N1
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C36
CONECT      H38    1 C37
CONECT      H39    1 C38
CONECT      H40    1 C39
END   
HET    9CO             93
HETNAM     9CO [CoBr(appy)-Biot]Br
FORMUL      9CO    C39 H40 Co1 N8 O4 S1

RESIDUE   9CP     31
CONECT      C1     4 N1   C6   C    H1
CONECT      C2     3 N1   O1   H2
CONECT      C3     4 C4   N1   H3   H4
CONECT      O4     2 S    H13
CONECT      O5     1 S
CONECT      C7     4 C5   H5   H6   H7
CONECT      S      4 O4   O5   O3   O2
CONECT      O3     1 S
CONECT      O2     2 S    N2
CONECT      N2     3 O2   C4   H8
CONECT      C4     4 C3   N2   C5   H9
CONECT      N1     3 C1   C2   C3
CONECT      O1     1 C2
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H10
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N2
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H13    1 O4
END   
HET    9CP             31
HETNAM     9CP (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-t
HETNAM   2 9CP etrahydropyridine-2-carboxamide
FORMUL      9CP    C8 H13 N3 O6 S1

RESIDUE   9CQ     41
CONECT      O      1 C2
CONECT      C2     3 O    N    C3
CONECT      N      3 C2   C1   C
CONECT      C1     4 N   H11C H12C H13C
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    3 C7   N2   C11
CONECT      N2     2 C10  C17
CONECT      C17    3 N2   N3   N1
CONECT      N3     3 C17 H31N H32N
CONECT      N1     2 C17  C16
CONECT      C16    3 N1   C11  C15
CONECT      C11    3 C10  C16  C12
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    9CQ             41
HETNAM     9CQ 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETA
HETNAM   2 9CQ MIDE
FORMUL      9CQ    C18 H18 N4 O1

RESIDUE   9CR     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O1   O2
CONECT      C16    4 C1   H13  H14  H15
CONECT      C17    4 C1   H16  H17  H18
CONECT      C18    4 C5   H19  H20  H21
CONECT      C19    4 C9   H22  H23  H24
CONECT      C20    4 C13  H25  H26  H27
CONECT      O1     1 C15
CONECT      O2     2 C15  H28
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 O2
END   
HET    9CR             50
HETNAM     9CR (9cis)-retinoic acid
FORMUL      9CR    C20 H28 O2

RESIDUE   9CS     70
CONECT      C1     4 C2   O5   O9   H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O8   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C12  N3   H7
CONECT      C8     4 C7   C9   O11  H8
CONECT      C9     4 C8   C10  O10  H9
CONECT      C10    4 C9   C11  O9   H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C14  O11  O12  H13
CONECT      C14    4 C13  C15  O13  H14
CONECT      C15    4 C14  C16  N4   H15
CONECT      C16    4 C15  C17  O14  H16
CONECT      C17    4 C16  C18  O12  H17
CONECT      C18    4 C17  O15 H181 H182
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C11 HN21 HN22
CONECT      N3     3 C7  HN31 HN32
CONECT      N4     3 C15 HN41 HN42
CONECT      O5     2 C1   C5
CONECT      O7     2 C3   HO7
CONECT      O8     2 C4   HO8
CONECT      O9     2 C1   C10
CONECT      O10    2 C9  HO10
CONECT      O11    2 C8   C13
CONECT      O12    2 C13  C17
CONECT      O13    2 C14 HO13
CONECT      O14    2 C16 HO14
CONECT      O15    2 C18 HO15
CONECT      N6     3 C2  HN61 HN62
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HO10    1 O10
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT     HO15    1 O15
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    9CS             70
HETSYN     9CS Kanamycin B; Bekanamycin
HETNAM     9CS (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-
HETNAM   2 9CS D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2
HETNAM   3 9CS ,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      9CS    C18 H37 N5 O10

RESIDUE   9CT     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   O4   N5
CONECT      C11    3 C6   C10  H6
CONECT      C12    3 C7   O13  N14
CONECT      C15    3 N14  N16  C31
CONECT      C18    3 C19  N17  C31
CONECT      C19    4 C18  C20  H7   H8
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C26  O24
CONECT      C25    4 O24  H12  H13  H14
CONECT      C26    3 C23  C27  H15
CONECT      C27    3 C26  C30  O28
CONECT      C29    4 O28  H16  H17  H18
CONECT      C30    3 C21  C27  H19
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H20
CONECT      C6     3 C11  N5   C7
CONECT      C7     3 C12  C6   C8
CONECT      C8     3 C7   C9   H21
CONECT      C9     3 C8   C10  H22
CONECT      C10    3 C11  C9   H23
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H24
CONECT      N16    3 C15  N17  H25
CONECT      N17    2 C18  N16
CONECT      O24    2 C23  C25
CONECT      O28    2 C27  C29
CONECT      C31    3 C15  C18  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 N5
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 N14
CONECT      H25    1 N16
CONECT      H26    1 C31
END   
HET    9CT             57
HETNAM     9CT ~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-
HETNAM   2 9CT yl]-2-(propanoylamino)benzamide
FORMUL      9CT    C23 H26 N4 O4

RESIDUE   9CU     41
CONECT      C16    4 C12  H1   H2   H3
CONECT      C7     4 C6   C10  O3   H4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C9     3 C8   C5   C1
CONECT      C2     3 C3   C1   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C15    4 C14  C11  H10  H11
CONECT      C8     3 C9   O3   O4
CONECT      C5     3 C6   C9   C4
CONECT      C4     3 C5   C3   H12
CONECT      C12    4 C16  C13  O5   H13
CONECT      C3     3 C2   C4   O2
CONECT      C10    4 C7   C11  H14  H15
CONECT      C1     3 C9   C2   O1
CONECT      C13    4 C14  C12  H16  H17
CONECT      O5     2 C12  C11
CONECT      C11    4 C15  C10  O5   H18
CONECT      O3     2 C7   C8
CONECT      O4     1 C8
CONECT      O2     2 C3   H19
CONECT      O1     2 C1   H20
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C2
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C4
CONECT      H13    1 C12
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C11
CONECT      H19    1 O2
CONECT      H20    1 O1
END   
HET    9CU             41
HETNAM     9CU (3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl
HETNAM   2 9CU }-3,4-dihydro-1H-2-benzopyran-1-one
FORMUL      9CU    C16 H20 O5

RESIDUE   9CV     70
CONECT      F      1 C21
CONECT      C21    3 F    C20  C22
CONECT      C20    3 C21  C19  H1
CONECT      C19    3 C20  C18  H2
CONECT      C22    3 C21  O1   C23
CONECT      O1     2 C22  C24
CONECT      C24    3 O1   C29  C25
CONECT      C29    3 C24  C28  H3
CONECT      C28    3 C29  C27  H4
CONECT      C27    3 C28  C26  H5
CONECT      C26    3 C27  C25  H6
CONECT      C25    3 C24  C26  H7
CONECT      C23    3 C22  C18  H8
CONECT      C18    3 C19  C23  C17
CONECT      C17    4 C18  N5   H9   H10
CONECT      N5     3 C17  C4   H11
CONECT      C4     3 N5   C3   C5
CONECT      C3     3 C4   C2   H12
CONECT      C5     3 C4   N1   N2
CONECT      N1     2 C5   C6
CONECT      C6     3 N1   C2   H13
CONECT      C2     3 C3   C6   C1
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   C    H14
CONECT      C      4 N    H15  H16  H17
CONECT      N2     3 C5   C7   H18
CONECT      C7     4 N2   C11  C8   H19
CONECT      C11    4 C7   C10  H20  H21
CONECT      C10    4 C11  N3   H22  H23
CONECT      N3     3 C10  C9   C12
CONECT      C9     4 N3   C8   H24  H25
CONECT      C8     4 C7   C9   H26  H27
CONECT      C12    3 N3   N4   C13
CONECT      N4     2 C12  C16
CONECT      C16    3 N4   C15  H28
CONECT      C15    3 C16  C14  H29
CONECT      C14    3 C15  C13  H30
CONECT      C13    3 C12  C14  H31
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C29
CONECT      H4     1 C28
CONECT      H5     1 C27
CONECT      H6     1 C26
CONECT      H7     1 C25
CONECT      H8     1 C23
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 N5
CONECT      H12    1 C3
CONECT      H13    1 C6
CONECT      H14    1 N
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 N2
CONECT      H19    1 C7
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C16
CONECT      H29    1 C15
CONECT      H30    1 C14
CONECT      H31    1 C13
END   
HET    9CV             70
HETNAM     9CV 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-meth
HETNAM   2 9CV yl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-ca
HETNAM   3 9CV rboxamide
FORMUL      9CV    C30 H31 F1 N6 O2

RESIDUE   9CW     76
CONECT      O3     2 C25  H1
CONECT      C25    4 O3   C24  C26  H2
CONECT      C24    4 C25  C23  H3   H4
CONECT      C23    4 C24  O2   C22  H5
CONECT      O2     2 C23  H6
CONECT      C22    4 C23  C21  H7   H8
CONECT      C26    3 C25  C27  C21
CONECT      C27    3 C26  H9   H10
CONECT      C21    3 C22  C26  C20
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C20  C15  H12
CONECT      C15    3 C19  C2   C16
CONECT      C2     4 C15  C1   C3   H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C1   H18  H19
CONECT      C1     4 C2   C18  C    C5
CONECT      C      4 C1   H20  H21  H22
CONECT      C5     4 C1   C4   C6   H23
CONECT      C4     4 C5   C3   H24  H25
CONECT      C3     4 C2   C4   H26  H27
CONECT      C6     4 C5   C14  C7   H28
CONECT      C14    4 C6   H29  H30  H31
CONECT      C7     4 C6   C13  O    H32
CONECT      C13    4 C7   C12  H33  H34
CONECT      C12    4 C13  C8   H35  H36
CONECT      C8     4 C12  O    C9   H37
CONECT      O      2 C7   C8
CONECT      C9     4 C8   C11  O1   C10
CONECT      C11    4 C9   H38  H39  H40
CONECT      O1     2 C9   H41
CONECT      C10    4 C9   H42  H43  H44
CONECT      H1     1 O3
CONECT      H2     1 C25
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 O2
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C5
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C6
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C7
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C8
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H41    1 O1
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C10
END   
HET    9CW             76
HETNAM     9CW (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a
HETNAM   2 9CW }~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{S})-5-(2-ox
HETNAM   3 9CW idanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-he
HETNAM   4 9CW xahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   5 9CW -cyclohexane-1,3-diol
FORMUL      9CW    C28 H44 O4

RESIDUE   9CX     41
CONECT      C8     3 O3   O4   C9
CONECT      C5     3 C6   C4   C9
CONECT      C6     4 C5   C7   H1   H2
CONECT      C2     3 C3   C1   H3
CONECT      C4     3 C5   C3   H4
CONECT      C15    4 C14  C11  H5   H6
CONECT      C14    4 C15  C13  H7   H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      C12    4 C13  C16  O5   H11
CONECT      C16    4 C12  H12  H13  H14
CONECT      O5     2 C12  C11
CONECT      C11    4 C15  O5   C10  H15
CONECT      C10    4 C11  C7   H16  H17
CONECT      C7     4 C6   C10  O3   H18
CONECT      O3     2 C8   C7
CONECT      O4     1 C8
CONECT      C9     3 C8   C5   C1
CONECT      C3     3 C2   C4   O2
CONECT      O2     2 C3   H19
CONECT      C1     3 C2   C9   O1
CONECT      O1     2 C1   H20
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C7
CONECT      H19    1 O2
CONECT      H20    1 O1
END   
HET    9CX             41
HETNAM     9CX (3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl
HETNAM   2 9CX }-3,4-dihydro-1H-2-benzopyran-1-one
FORMUL      9CX    C16 H20 O5

RESIDUE   9CY     45
CONECT      N1     2 C19  C18
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C3   H5
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C14  C12  C16
CONECT      C15    3 C10  C14  H6
CONECT      C17    3 C16  C18  H7
CONECT      C20    3 C16  C19  H8
CONECT      O1     1 C9
CONECT      C9     3 C10  O1   N
CONECT      N      3 C9   C1   H9
CONECT      C1     4 N    C2   C    H10
CONECT      C2     4 C1   C3   H11  H12
CONECT      C3     3 C4   C8   C2
CONECT      C      4 C1   O    H13  H14
CONECT      O      2 C    H15
CONECT      C14    3 C13  C15  H16
CONECT      C12    3 C13  C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C16    3 C13  C17  C20
CONECT      C19    3 N1   C20  H19
CONECT      C18    3 N1   C17  H20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 N
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 O
CONECT      H16    1 C14
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C18
END   
HET    9CY             45
HETNAM     9CY N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)
HETNAM   2 9CY benzamide
FORMUL      9CY    C21 H20 N2 O2

RESIDUE   9CZ     76
CONECT      O3     2 C25  H1
CONECT      C25    4 O3   C24  C26  H2
CONECT      C24    4 C25  C23  H3   H4
CONECT      C23    4 C24  O2   C22  H5
CONECT      O2     2 C23  H6
CONECT      C22    4 C23  C21  H7   H8
CONECT      C26    3 C25  C27  C21
CONECT      C27    3 C26  H9   H10
CONECT      C21    3 C22  C26  C20
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C20  C15  H12
CONECT      C15    3 C19  C2   C16
CONECT      C2     4 C15  C1   C3   H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C1   H18  H19
CONECT      C1     4 C2   C18  C    C5
CONECT      C      4 C1   H20  H21  H22
CONECT      C5     4 C1   C4   C6   H23
CONECT      C4     4 C5   C3   H24  H25
CONECT      C3     4 C2   C4   H26  H27
CONECT      C6     4 C5   C14  C7   H28
CONECT      C14    4 C6   H29  H30  H31
CONECT      C7     4 C6   C13  O    H32
CONECT      C13    4 C7   C12  H33  H34
CONECT      C12    4 C13  C8   H35  H36
CONECT      C8     4 C12  O    C9   H37
CONECT      O      2 C7   C8
CONECT      C9     4 C8   C11  O1   C10
CONECT      C11    4 C9   H38  H39  H40
CONECT      O1     2 C9   H41
CONECT      C10    4 C9   H42  H43  H44
CONECT      H1     1 O3
CONECT      H2     1 C25
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 O2
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C5
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C6
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C7
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C8
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H41    1 O1
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C10
END   
HET    9CZ             76
HETNAM     9CZ (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a
HETNAM   2 9CZ }~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{R})-5-(2-ox
HETNAM   3 9CZ idanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-he
HETNAM   4 9CZ xahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   5 9CZ -cyclohexane-1,3-diol
FORMUL      9CZ    C28 H44 O4

RESIDUE   9D0     60
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  CAK  H4   H5
CONECT      CAK    4 CAJ  CAL  H6   H7
CONECT      CAL    4 CAK  CAM  H8   H9
CONECT      CAM    4 CAL  CAN  H10  H11
CONECT      CAN    4 CAM  CAO  H12  H13
CONECT      CAO    4 CAN  CAP  H14  H15
CONECT      CAP    4 CAO  NAT  H16  H17
CONECT      NAT    3 CAP  CAQ  H18
CONECT      CAQ    4 NAT  CAY  H20  H21
CONECT      CAY    3 CAQ  CAE  CAD
CONECT      CAE    3 CAY  CAG  H22
CONECT      CAG    3 CAE  CAZ  H23
CONECT      CAD    3 CAY  CAF  H24
CONECT      CAF    3 CAD  CAZ  H25
CONECT      CAZ    3 CAG  CAF  CAR
CONECT      CAR    4 CAZ  NAU  H26  H27
CONECT      NAU    3 CAR  CAX  H28
CONECT      CAX    3 NAU  OAB  CBA
CONECT      OAB    1 CAX
CONECT      CBA    3 CAX  CBD  CAI
CONECT      CBD    3 CBA  CBB  CBC
CONECT      CBB    3 CBD  OAC  NAV
CONECT      OAC    1 CBB
CONECT      NAV    3 CBB  CAH  H19
CONECT      CAH    3 NAV  NAS  H29
CONECT      NAS    2 CAH  CBC
CONECT      CBC    3 CBD  NAS  SAW
CONECT      SAW    2 CBC  CAI
CONECT      CAI    3 CBA  SAW  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 NAT
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAE
CONECT      H23    1 CAG
CONECT      H24    1 CAD
CONECT      H25    1 CAF
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 NAU
CONECT      H29    1 CAH
CONECT      H31    1 CAI
CONECT      H19    1 NAV
END   
HET    9D0             60
HETNAM     9D0 N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihy
HETNAM   2 9D0 drothieno[2,3-d]pyrimidine-5-carboxamide
FORMUL      9D0    C23 H30 N4 O2 S1

RESIDUE   9D1     57
CONECT      N1     3 C5   C6   C9
CONECT      N3     2 C20  C19
CONECT      C4     4 C5   N    H2   H3
CONECT      C5     4 N1   C4   H4   H5
CONECT      C6     4 N1   C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C10    3 N    S    N2
CONECT      C13    3 C14  C12  H12
CONECT      C15    3 C16  C14  H13
CONECT      C17    3 C21  C14  C18
CONECT      C20    3 N3   C21  H14
CONECT      C21    3 C17  C20  H15
CONECT      C22    3 C23  C2   H16
CONECT      C24    3 C    C23  H17
CONECT      O      2 C    H18
CONECT      C      3 C24  O    C1
CONECT      C23    3 C22  C24  H19
CONECT      C2     3 C22  C1   C3
CONECT      C1     3 C    C2   H20
CONECT      C3     4 C2   N    H21  H22
CONECT      N      3 C4   C10  C3
CONECT      C9     4 N1   C8   H23  H24
CONECT      S      2 C10  C16
CONECT      C16    3 C15  S    C11
CONECT      C11    3 C16  N2   C12
CONECT      N2     2 C10  C11
CONECT      C14    3 C13  C15  C17
CONECT      C12    3 C13  C11  H25
CONECT      C19    3 N3   C18  H26
CONECT      C18    3 C17  C19  H27
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 O
CONECT      H19    1 C23
CONECT      H20    1 C1
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C12
CONECT      H26    1 C19
CONECT      H27    1 C18
END   
HET    9D1             57
HETNAM     9D1 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrroli
HETNAM   2 9D1 din-1-yl)ethyl]amino}methyl)phenol
FORMUL      9D1    C25 H26 N4 O1 S1

RESIDUE   9D2     23
CONECT      C4     4 C2   O1   H1   H2
CONECT      C5     4 C2   O2   H3   H4
CONECT      C      4 C1   H5   H6   H7
CONECT      O      2 C3   H8
CONECT      C1     4 C    C2   H9   H10
CONECT      C2     4 C4   C5   C1   C3
CONECT      C3     4 O    C2   H11  H12
CONECT      O1     2 C4   H13
CONECT      O2     2 C5   H14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 O
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 O1
CONECT      H14    1 O2
END   
HET    9D2             23
HETNAM     9D2 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
FORMUL      9D2    C6 H14 O3

RESIDUE   9D3     48
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      CAK    4 CAA  NAZ  H4   H5
CONECT      NAZ    3 CAK  CAL  CAN
CONECT      CAL    4 NAZ  CAB  H7   H8
CONECT      CAB    4 CAL  H9   H10  H11
CONECT      CAN    4 NAZ  CAU  H12  H13
CONECT      CAU    3 CAN  CAH  CAG
CONECT      CAH    3 CAU  CAF  H14
CONECT      CAF    3 CAH  CAT  H15
CONECT      CAG    3 CAU  CAE  H16
CONECT      CAE    3 CAG  CAT  H17
CONECT      CAT    3 CAF  CAE  CAM
CONECT      CAM    4 CAT  NAP  H18  H19
CONECT      NAP    3 CAM  CAS  H20
CONECT      CAS    3 NAP  OAC  CAV
CONECT      OAC    1 CAS
CONECT      CAV    3 CAS  CAY  CAJ
CONECT      CAY    3 CAV  CAW  CAX
CONECT      CAW    3 CAY  OAD  NAQ
CONECT      OAD    1 CAW
CONECT      NAQ    3 CAW  CAI  H6
CONECT      CAI    3 NAQ  NAO  H21
CONECT      NAO    2 CAI  CAX
CONECT      CAX    3 CAY  NAO  SAR
CONECT      SAR    2 CAX  CAJ
CONECT      CAJ    3 CAV  SAR  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAH
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 CAE
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 NAP
CONECT      H21    1 CAI
CONECT      H23    1 CAJ
CONECT      H6     1 NAQ
END   
HET    9D3             48
HETNAM     9D3 N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-di
HETNAM   2 9D3 hydrothieno[2,3-d]pyrimidine-5-carboxamide
FORMUL      9D3    C19 H22 N4 O2 S1

RESIDUE   9D4     38
CONECT      N1     2 C4   C5
CONECT      C4     3 N1   N    S
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   C11
CONECT      C10    3 C5   S    C9
CONECT      C13    3 N2   C12  H3
CONECT      C15    3 C11  C14  H4
CONECT      C17    3 C18  C16  H5
CONECT      F      1 C
CONECT      C      3 F    C18  C1
CONECT      C18    3 C17  C    H6
CONECT      C16    3 C17  C2   H7
CONECT      C2     3 C16  C1   C3
CONECT      C1     3 C    C2   H8
CONECT      C3     4 C2   N    H9   H10
CONECT      N      3 C4   C3   H11
CONECT      S      2 C4   C10
CONECT      C9     3 C8   C10  H12
CONECT      C11    3 C8   C15  C12
CONECT      C14    3 C15  N2   H13
CONECT      N2     2 C13  C14
CONECT      C12    3 C13  C11  H14
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C16
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 N
CONECT      H12    1 C9
CONECT      H13    1 C14
CONECT      H14    1 C12
END   
HET    9D4             38
HETNAM     9D4 N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzoth
HETNAM   2 9D4 iazol-2-amine
FORMUL      9D4    C19 H14 F1 N3 S1

RESIDUE   9D5     41
CONECT      OAE    2 CAD  H1
CONECT      CAD    4 OAE  CAC  H2   H3
CONECT      CAC    4 CAD  NAB  H4   H5
CONECT      NAB    3 CAC  CAA  CAF
CONECT      CAA    4 NAB  H6   H7   H8
CONECT      CAF    3 NAB  CAK  CAG
CONECT      CAK    3 CAF  CAJ  H9
CONECT      CAJ    3 CAK  CAI  H10
CONECT      CAG    3 CAF  CAH  H11
CONECT      CAH    3 CAG  CAI  H12
CONECT      CAI    3 CAJ  CAH  CAL
CONECT      CAL    4 CAI  NAR  NAM  H18
CONECT      NAR    3 CAL  CAQ  H19
CONECT      CAQ    3 NAR  CAS  CAP
CONECT      CAS    3 CAQ  CAT  H13
CONECT      CAT    3 CAS  CAU  H14
CONECT      CAU    3 CAT  CAV  H15
CONECT      CAV    3 CAU  CAP  H16
CONECT      CAP    3 CAQ  CAV  CAN
CONECT      CAN    3 CAP  OAO  NAM
CONECT      OAO    1 CAN
CONECT      NAM    3 CAL  CAN  H17
CONECT      H1     1 OAE
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAS
CONECT      H14    1 CAT
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 NAM
CONECT      H18    1 CAL
CONECT      H19    1 NAR
END   
HET    9D5             41
HETNAM     9D5 2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1
HETNAM   2 9D5 ~{H}-quinazolin-4-one
FORMUL      9D5    C17 H19 N3 O2

RESIDUE   9D6     58
CONECT      CAN    4 CAK  CBC  H1   H2
CONECT      CAK    4 CAN  CAJ  H3   H4
CONECT      CAJ    4 CAK  CAL  H5   H6
CONECT      CAL    4 CAJ  CAO  H7   H8
CONECT      CAO    4 CAL  CBC  H9   H10
CONECT      CBC    4 CAN  CAO  NBD  H11
CONECT      NBD    3 CBC  CAM  CAQ
CONECT      CAM    4 NBD  CAA  H13  H14
CONECT      CAA    4 CAM  H15  H16  H17
CONECT      CAQ    4 NBD  CAX  H18  H19
CONECT      CAX    3 CAQ  CAG  CAF
CONECT      CAG    3 CAX  CAE  H20
CONECT      CAE    3 CAG  CAW  H21
CONECT      CAF    3 CAX  CAD  H22
CONECT      CAD    3 CAF  CAW  H23
CONECT      CAW    3 CAE  CAD  CAP
CONECT      CAP    4 CAW  NAS  H24  H25
CONECT      NAS    3 CAP  CAV  H26
CONECT      CAV    3 NAS  OAB  CAY
CONECT      OAB    1 CAV
CONECT      CAY    3 CAV  CBB  CAI
CONECT      CBB    3 CAY  CAZ  CBA
CONECT      CAZ    3 CBB  OAC  NAT
CONECT      OAC    1 CAZ
CONECT      NAT    3 CAZ  CAH  H30
CONECT      CAH    3 NAT  NAR  H27
CONECT      NAR    2 CAH  CBA
CONECT      CBA    3 CBB  NAR  SAU
CONECT      SAU    2 CBA  CAI
CONECT      CAI    3 CAY  SAU  H29
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CBC
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAG
CONECT      H21    1 CAE
CONECT      H22    1 CAF
CONECT      H23    1 CAD
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 NAS
CONECT      H27    1 CAH
CONECT      H29    1 CAI
CONECT      H30    1 NAT
END   
HET    9D6             58
HETNAM     9D6 N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-
HETNAM   2 9D6 oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
FORMUL      9D6    C23 H28 N4 O2 S1

RESIDUE   9D7     60
CONECT      C2A    3 C3A  C1A  H1
CONECT      C3A    3 C2A  C4A  H2
CONECT      C1A    3 C2A  NA   CHA
CONECT      NA     3 C1A  C4A  ZN
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHA    3 C1A  C4D  CAI
CONECT      CHB    3 C4A  C1B  H3
CONECT      C4D    3 CHA  C3D  ND
CONECT      ZN     4 NA   NB   ND   NC
CONECT      CAI    3 CHA  CAO  CAP
CONECT      C3D    3 C4D  C2D  H4
CONECT      NB     3 ZN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      ND     3 C4D  ZN   C1D
CONECT      NC     3 ZN   C1C  C4C
CONECT      CAO    3 CAI  CAW  H5
CONECT      CAP    3 CAI  CAX  H6
CONECT      C4B    3 NB   C3B  CHC
CONECT      C2B    3 C1B  C3B  H7
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      C2D    3 C3D  C1D  H8
CONECT      C4C    3 NC   CHD  C3C
CONECT      CAW    3 CAO  CBD  H9
CONECT      CAX    3 CAP  CBD  H10
CONECT      C2C    3 C1C  C3C  H11
CONECT      C3B    3 C4B  C2B  H12
CONECT      CHC    3 C4B  C1C  CBE
CONECT      CHD    3 C1D  C4C  H13
CONECT      C3C    3 C4C  C2C  H14
CONECT      CBD    3 CAW  CAX  H15
CONECT      CBE    3 CHC  CBF  CBG
CONECT      CBF    3 CBE  CBH  H16
CONECT      CBG    3 CBE  CBI  H17
CONECT      CBH    3 CBF  CBJ  H18
CONECT      CBI    3 CBG  CBJ  H19
CONECT      CBJ    3 CBH  CBI  CBK
CONECT      CBK    3 CBJ  OBL  OBM
CONECT      OBL    1 CBK
CONECT      OBM    2 CBK  H20
CONECT      H1     1 C2A
CONECT      H2     1 C3A
CONECT      H3     1 CHB
CONECT      H4     1 C3D
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 C2B
CONECT      H8     1 C2D
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 C2C
CONECT      H12    1 C3B
CONECT      H13    1 CHD
CONECT      H14    1 C3C
CONECT      H15    1 CBD
CONECT      H16    1 CBF
CONECT      H17    1 CBG
CONECT      H18    1 CBH
CONECT      H19    1 CBI
CONECT      H20    1 OBM
END   
HET    9D7             60
HETNAM     9D7 [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N
HETNAM   2 9D7 ~24~)benzoato(2-)]zinc
FORMUL      9D7    C33 H20 N4 O2 Zn1

RESIDUE   9D8     53
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      O2     1 S
CONECT      C4     4 C5   N    H5   H6
CONECT      C5     3 C4   C10  C6
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C12  C22  C
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C21  S
CONECT      C15    3 C16  C20  N1
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C15  C19  H16
CONECT      C21    3 C14  C22  H17
CONECT      C22    3 C11  C21  H18
CONECT      S      4 O2   C14  O1   N1
CONECT      O1     1 S
CONECT      N1     3 C15  S    H19
CONECT      CL     1 C17
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C1   C4   C
CONECT      C3     4 C2   H20  H21  H22
CONECT      C6     3 C5   C7   H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 N1
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C6
END   
HET    9D8             53
HETNAM     9D8 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-
HETNAM   2 9D8 propyl-benzamide
FORMUL      9D8    C23 H23 Cl1 N2 O3 S1

RESIDUE   9D9     37
CONECT      O2P    2 P    H1
CONECT      P      4 O2P  O3P  O1P  C14
CONECT      O3P    2 P    H2
CONECT      O1P    1 P
CONECT      C14    4 P    F1   F2   C13
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      C13    4 C14  C12  H3   H4
CONECT      C12    4 C13  C11  H5   H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   N7   H11
CONECT      N7     3 C8   C5   H12
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H13  H14
CONECT      N1     3 C2   C6   H15
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT      H1     1 O2P
xxCONECT      H2     1 O3P
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C8
CONECT      H12    1 N7
CONECT      H13    1 N2
CONECT      H14    1 N2
CONECT      H15    1 N1
END   
HET    9D9             37
HETSYN     9D9 DFPP-DG
HETNAM     9D9 [5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidi
HETNAM   2 9D9 n-7-yl)-1,1-difluoropentyl]phosphonic acid
FORMUL      9D9    C11 H15 F2 N4 O4 P1

RESIDUE   9DA     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    9DA             16
HETNAM     9DA 9-DEAZAADENINE
FORMUL      9DA    C6 H6 N4

RESIDUE   9DB     56
CONECT      C1     3 C2   N    H1
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   H2
CONECT      C4     3 C2   C20  N2
CONECT      C5     3 C6   C21  N2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C16  N3
CONECT      C8     3 N3   O    C9
CONECT      O1     1 C18
CONECT      C18    3 O1   N5   C17
CONECT      N5     3 C18  N6   H4
CONECT      N6     2 N5   C19
CONECT      C19    3 N6   C20  H5
CONECT      C20    3 C4   C19  C21
CONECT      N1     2 C3   N
CONECT      N      3 C1   N1   C
CONECT      C      4 N    H6   H7   H8
CONECT      C21    3 C5   C20  C17
CONECT      N2     3 C4   C5   H9
CONECT      C17    3 C18  C21  C16
CONECT      C16    3 C7   C17  H10
CONECT      N3     3 C7   C8   H11
CONECT      O      1 C8
CONECT      C9     4 C8   N4   C10  H12
CONECT      N4     3 C9   H13  H14
CONECT      C10    4 C9   C15  C11  H16
CONECT      C15    4 C10  C14  H17  H18
CONECT      C14    4 C15  C13  H19  H20
CONECT      C13    4 C14  C12  H21  H22
CONECT      C12    4 C13  C11  H23  H24
CONECT      C11    4 C10  C12  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N5
CONECT      H5     1 C19
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N2
CONECT      H10    1 C16
CONECT      H11    1 N3
CONECT      H12    1 C9
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H16    1 C10
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
END   
HET    9DB             56
HETNAM     9DB (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-
HETNAM   2 9DB 4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4
HETNAM   3 9DB ,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide
FORMUL      9DB    C22 H25 N7 O2

RESIDUE   9DC     14
CONECT      OAE    2 CAD  H1
CONECT      CAD    4 OAE  CAC  H2   H3
CONECT      CAC    4 CAD  SAF  CAB  H4
CONECT      SAF    2 CAC  H5
CONECT      CAB    4 CAC  SAA  H6   H7
CONECT      SAA    2 CAB  H8
CONECT      H1     1 OAE
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 SAF
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 SAA
END   
HET    9DC             14
HETNAM     9DC (2S)-2,3-disulfanylpropan-1-ol
FORMUL      9DC    C3 H8 O1 S2

RESIDUE   9DE     32
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  SAR  CAD
CONECT      SAR    4 CAC  OAS  OAT  NAU
CONECT      OAS    1 SAR
CONECT      OAT    1 SAR
CONECT      NAU    3 SAR  H3   H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAA  CAE  NAG
CONECT      NAG    3 CAF  SAH  H7
CONECT      SAH    4 NAG  OAI  OAJ  CAK
CONECT      OAI    1 SAH
CONECT      OAJ    1 SAH
CONECT      CAK    3 SAH  CAL  CAP
CONECT      CAL    3 CAK  CAM  H8
CONECT      CAM    3 CAL  CAN  H9
CONECT      CAN    3 CAM  BR   CAO
CONECT      BR     1 CAN
CONECT      CAO    3 CAN  CAP  H10
CONECT      CAP    3 CAK  CAO  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 NAU
CONECT      H4     1 NAU
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 NAG
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAO
CONECT      H11    1 CAP
END   
HET    9DE             32
HETNAM     9DE 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
FORMUL      9DE    C12 H11 Br1 N2 O4 S2

RESIDUE   9DF     70
CONECT      C10    4 C9   C11  H1   H2
CONECT      C2     3 N3   O1   N34
CONECT      C4     4 N3   C5   H3   H4
CONECT      C6     3 C5   N7   O33
CONECT      C9     4 C10  C8   C46  H5
CONECT      N3     3 C2   C4   C17
CONECT      O1     1 C2
CONECT      C5     4 C4   C6   H6   H7
CONECT      C8     4 C9   C31  N7   H8
CONECT      C11    4 C10  H9   H10  H11
CONECT      C17    4 N3   C18  N7   H12
CONECT      C18    4 C17  N19  H13  H14
CONECT      C20    4 C21  N19  H15  H16
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C21  C29  H23
CONECT      C31    3 C8   N19  O32
CONECT      C35    4 C36  N34  H24  H25
CONECT      C36    4 C35  C37  H26  H27
CONECT      C37    4 C36  C38  H28  H29
CONECT      C38    4 C37  F40  F41  F42
CONECT      C46    4 C9   H30  H31  H32
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      F42    1 C38
CONECT      N7     3 C6   C8   C17
CONECT      N19    3 C18  C20  C31
CONECT      N34    3 C2   C35  H33
CONECT      O32    1 C31
CONECT      O33    1 C6
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C9
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C46
CONECT      H31    1 C46
CONECT      H32    1 C46
CONECT      H33    1 N34
END   
HET    9DF             70
HETNAM     9DF (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-
HETNAM   2 9DF 4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3
HETNAM   3 9DF ,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carbo
HETNAM   4 9DF xamide
FORMUL      9DF    C27 H33 F3 N4 O3

RESIDUE   9DG     17
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    9DG             17
HETNAM     9DG 9-DEAZAGUANINE
FORMUL      9DG    C6 H6 N4 O1

RESIDUE   9DH     39
CONECT      CAH    3 CAI  CAG  H1
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  SAM  CAK
CONECT      SAM    4 CAJ  OAN  OAO  NAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      NAP    3 SAM  H3   H4
CONECT      CAK    3 CAJ  CAL  H5
CONECT      CAL    3 CAK  CAG  H6
CONECT      CAG    3 CAH  CAL  NAF
CONECT      NAF    3 CAG  C    H7
CONECT      C      3 NAF  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H8   H9
CONECT      N      3 CA   CAA  CAQ
CONECT      CAA    4 N    H10  H11  H12
CONECT      CAQ    3 N    CAR  CAV
CONECT      CAR    3 CAQ  CAS  H13
CONECT      CAS    3 CAR  CAT  H14
CONECT      CAT    3 CAS  CAU  H15
CONECT      CAU    3 CAT  CAV  H16
CONECT      CAV    3 CAQ  CAU  H17
CONECT      H1     1 CAH
CONECT      H2     1 CAI
CONECT      H3     1 NAP
CONECT      H4     1 NAP
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 NAF
CONECT      H8     1 CA
CONECT      H9     1 CA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAR
CONECT      H14    1 CAS
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 CAV
END   
HET    9DH             39
HETNAM     9DH 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanam
HETNAM   2 9DH ide
FORMUL      9DH    C15 H17 N3 O3 S1

RESIDUE   9DI     32
CONECT      C9     3 C4   C8   C1'
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 C9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    9DI             32
HETNAM     9DI 9-DEAZAINOSINE
FORMUL      9DI    C11 H13 N3 O5

RESIDUE   9DJ     54
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 O9   O8   C1
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C16  C14  H5   H6
CONECT      C17    3 C21  C12  C16
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C17  C20  H8
CONECT      C24    3 N22  C29  C25
CONECT      C26    3 C27  C25  H9
CONECT      C28    3 C29  C27  H10
CONECT      O9     1 C7
CONECT      O8     2 C7   H11
CONECT      C1     3 C6   C7   C2
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H12
CONECT      C2     3 C1   C3   N10
CONECT      N10    3 C2   C11  H13
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    4 C13  C17  C11  H16
CONECT      C19    3 C20  C18  N22
CONECT      C18    3 C19  C16  H17
CONECT      C16    3 C15  C17  C18
CONECT      C14    4 C13  C15  H18  H19
CONECT      N22    3 C24  C19  C23
CONECT      C23    4 N22  H20  H21  H22
CONECT      C29    3 C24  C28  H23
CONECT      C27    3 C26  C28  H24
CONECT      C25    3 C24  C26  H25
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 O8
CONECT      H12    1 C3
CONECT      H13    1 N10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C18
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C29
CONECT      H24    1 C27
CONECT      H25    1 C25
END   
HET    9DJ             54
HETNAM     9DJ 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronap
HETNAM   2 9DJ hthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
FORMUL      9DJ    C24 H25 N3 O2

RESIDUE   9DK     31
CONECT      C67    3 C69  O68  O1
CONECT      C69    4 C67  C70  C71  C72
CONECT      C70    4 C69  H2   H3   H4
CONECT      C71    4 C69  H5   H6   H7
CONECT      C72    3 C69  N74  O73
CONECT      C75    4 C76  N74  H8   H9
CONECT      C76    4 C75  C77  H10  H11
CONECT      C77    3 C76  C78  N81
CONECT      C78    3 C77  N79  H12
CONECT      C80    3 N79  N81  H13
CONECT      N74    3 C72  C75  H14
CONECT      N79    3 C78  C80  H15
CONECT      N81    2 C77  C80
CONECT      O68    1 C67
CONECT      O73    1 C72
CONECT      H2     1 C70
CONECT      H3     1 C70
CONECT      H4     1 C70
CONECT      H5     1 C71
CONECT      H6     1 C71
CONECT      H7     1 C71
CONECT      H8     1 C75
CONECT      H9     1 C75
CONECT      H10    1 C76
CONECT      H11    1 C76
CONECT      H12    1 C78
CONECT      H13    1 C80
CONECT      H14    1 N74
CONECT      H15    1 N79
CONECT      O1     2 C67  H1
CONECT      H1     1 O1
END   
HET    9DK             31
HETNAM     9DK 3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-ox
HETNAM   2 9DK idanylidene-propanoic acid
FORMUL      9DK    C10 H15 N3 O3

RESIDUE   9DL     41
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C15  C19  H2
CONECT      C01    4 N02  H3   H4   H5
CONECT      C03    4 C04  N02  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  H12  H13
CONECT      C07    3 C06  N09  O08
CONECT      C11    4 C12  N02  H14  H15
CONECT      C12    3 C11  N14  O13
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      N02    3 C01  C03  C11
CONECT      N09    3 C07  O10  H20
CONECT      N14    3 C15  C12  H21
CONECT      O08    1 C07
CONECT      O10    2 N09  H22
CONECT      O13    1 C12
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H20    1 N09
CONECT      H21    1 N14
CONECT      H22    1 O10
END   
HET    9DL             41
HETNAM     9DL 5-[(2-anilino-2-oxoethyl)(methyl)amino]-N-hydroxypentan
HETNAM   2 9DL amide
FORMUL      9DL    C14 H21 N3 O3

RESIDUE   9DN     44
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 C10  C11  C12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
END   
HET    9DN             44
HETNAM     9DN DANSYL-L-ASPARAGINE
FORMUL      9DN    C16 H19 N3 O5 S1

RESIDUE   9DO     79
CONECT      C15    4 C14  C11  H1   H2
CONECT      C13    4 C14  N12  H3   H4
CONECT      C14    4 C15  C13  N28  H5
CONECT      C16    3 N12  O17  C18
CONECT      C12    4 C9   O27  H6   H7
CONECT      C10    4 C11  N9   H8   H9
CONECT      C9     4 C12  C25  O40  H10
CONECT      C11    4 C15  C10  N12  H11
CONECT      C5     3 C4   C7   C6
CONECT      C1     2 C2   C21
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C5   C3   H13
CONECT      C8     3 C2   C6   H14
CONECT      C7     3 C5   O8   N9
CONECT      C6     3 C5   C8   H15
CONECT      O8     1 C7
CONECT      N9     3 C10  C7   H16
CONECT      N12    3 C13  C16  C11
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  C20  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C18  C19  H20  H21
CONECT      C21    2 C1   C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C9   C24  C26
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C22  C26  H25
CONECT      N28    3 C14  C29  H26
CONECT      C29    3 N28  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  N32  C35  H27
CONECT      N32    3 C31  C33  H28
CONECT      C33    4 N32  C34  H30  H31
CONECT      C34    4 C33  C35  F36  H32
CONECT      C35    4 C31  C34  H33  H34
CONECT      F36    1 C34
CONECT      O27    2 C12  C28
CONECT      C28    4 O27  H35  H36  H37
CONECT      O40    2 C9   H38
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C8
CONECT      H15    1 C6
CONECT      H16    1 N9
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 N28
CONECT      H27    1 C31
CONECT      H28    1 N32
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 O40
END   
HET    9DO             79
HETSYN     9DO (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-(
HETSYN   2 9DO (S)-1-hydroxy-2-methoxyethyl)phenyl)ethynyl)benzamido)m
HETSYN   3 9DO ethyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamid
HETSYN   4 9DO e
HETNAM     9DO (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[
HETNAM   2 9DO (1S)-2-methoxy-1-oxidanyl-ethyl]phenyl]ethynyl]phenyl]c
HETNAM   3 9DO arbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrol
HETNAM   4 9DO idine-2-carboxamide
FORMUL      9DO    C32 H37 F N4 O5

RESIDUE   9DP     59
CONECT      C1     3 CL1  C2   C3
CONECT      N1     3 C6   C7   HN1
CONECT      O1     1 C7
CONECT      CL1    1 C1
CONECT      C2     3 C1   CL2  C6
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C24  HO2
CONECT      CL2    1 C2
CONECT      C3     3 C1   C4   H3
CONECT      N3     2 N4   C10
CONECT      O3     1 C24
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 N3   C8   C16
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C21  C22  HN5
CONECT      C6     3 N1   C2   C5
CONECT      C7     3 N1   O1   N2
CONECT      C8     3 N2   N4   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N3   C9   C11
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C15    3 C16  C18  H15
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C20  H17
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C17  C19  C23
CONECT      C21    4 N5   C19  H21 H21A
CONECT      C22    4 N5   C23  C24  H22
CONECT      C23    4 C20  C22  H23 H23A
CONECT      C24    3 O2   O3   C22
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    9DP             59
HETNAM     9DP (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]
HETNAM   2 9DP amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-
HETNAM   3 9DP 3-carboxylic acid
FORMUL      9DP    C24 H25 Cl2 N5 O3

RESIDUE   9DQ     18
CONECT      C57    3 C59  O58  OXT
CONECT      C59    4 C57  C60  N66  H2
CONECT      C60    4 C59  C61  H3   H4
CONECT      C61    3 C60  N62  N65
CONECT      N62    3 C61  N63  H5
CONECT      N63    2 N62  N64
CONECT      N64    2 N63  N65
CONECT      N65    2 C61  N64
CONECT      N66    3 C59  H6   H7
CONECT      O58    1 C57
CONECT      H2     1 C59
CONECT      H3     1 C60
CONECT      H4     1 C60
CONECT      H5     1 N62
CONECT      H6     1 N66
CONECT      H7     1 N66
CONECT      OXT    2 C57  H1
CONECT      H1     1 OXT
END   
HET    9DQ             18
HETNAM     9DQ (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propano
HETNAM   2 9DQ ic acid
FORMUL      9DQ    C4 H7 N5 O2

RESIDUE   9DR     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAN
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAO
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAI  NAP  HAG
CONECT      CAH    3 CAJ  NAP  HAH
CONECT      CAI    3 CAG  CAX  HAI
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAK    3 CAU  CAW  HAK
CONECT      CAL    3 CAU  CAY  HAL
CONECT      CAM    3 CAW  CAY  HAM
CONECT      CAN    4 C4   CAA  HAN HANA
CONECT      CAO    4 CAE  CAU  HAO HAOA
CONECT      NAP    2 CAG  CAH
CONECT      OAS    2 CAB  CAW
CONECT      CAU    3 CAK  CAL  CAO
CONECT      CAW    3 CAK  CAM  OAS
CONECT      CAX    3 CAI  CAJ  CAY
CONECT      CAY    3 CAL  CAM  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    9DR             48
HETNAM     9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y
HETNAM   2 9DR n-1-yl}pyrimidine-2,4-diamine
FORMUL      9DR    C21 H21 N5 O1

RESIDUE   9DS     40
CONECT      N      3 CA   C6   S8
CONECT      CA     4 N    C    HA   HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C6     4 N   H61C H62C H63C
CONECT      S8     4 N    O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N21
CONECT      N21    3 C20  C23  C22
CONECT      C23    4 N21 H231 H232 H233
CONECT      C22    4 N21 H221 H222 H223
CONECT      HA     1 CA
CONECT      HA2    1 CA
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HXT    1 OXT
END   
HET    9DS             40
HETNAM     9DS DANSYL-L-SARCOSINE
FORMUL      9DS    C15 H18 N2 O4 S1

RESIDUE   9DT     26
CONECT      C36    3 C38  O37  OXT
CONECT      C38    4 C36  C39  C40  N48
CONECT      C39    4 C38  H2   H3   H4
CONECT      C40    4 C38  C41  H5   H6
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H7
CONECT      C43    3 C42  C44  H8
CONECT      C44    3 C43  C45  H9
CONECT      C45    3 C44  C46  H10
CONECT      C46    3 C41  C45  F47
CONECT      F47    1 C46
CONECT      N48    3 C38  H11  H12
CONECT      O37    1 C36
CONECT      H2     1 C39
CONECT      H3     1 C39
CONECT      H4     1 C39
CONECT      H5     1 C40
CONECT      H6     1 C40
CONECT      H7     1 C42
CONECT      H8     1 C43
CONECT      H9     1 C44
CONECT      H10    1 C45
CONECT      H11    1 N48
CONECT      H12    1 N48
CONECT      OXT    2 C36  H1
CONECT      H1     1 OXT
END   
HET    9DT             26
HETNAM     9DT (2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic 
HETNAM   2 9DT acid
FORMUL      9DT    C10 H12 F1 N1 O2

RESIDUE   9DU     29
CONECT      CAJ    3 CAK  CAI  H1
CONECT      CAK    3 CAJ  CAL  H2
CONECT      CAL    3 CAK  CAN  H3
CONECT      CAN    3 CAL  CAM  H4
CONECT      CAM    3 CAN  CAI  H5
CONECT      CAI    3 CAJ  CAM  CAH
CONECT      CAH    4 CAI  NAG  H6   H7
CONECT      NAG    3 CAH  CAD  H8
CONECT      CAD    3 NAG  OAE  CAC
CONECT      OAE    1 CAD
CONECT      CAC    4 CAD  CAF  CAB  H9
CONECT      CAF    4 CAC  H10  H11  H12
CONECT      CAB    4 CAC  SAA  H13  H14
CONECT      SAA    2 CAB  H15
CONECT      H1     1 CAJ
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAN
CONECT      H5     1 CAM
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 NAG
CONECT      H9     1 CAC
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 SAA
END   
HET    9DU             29
HETNAM     9DU (2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide
FORMUL      9DU    C11 H15 N1 O1 S1

RESIDUE   9DW     43
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C05    3 C04  C06  OA6
CONECT      C07    3 C08  C06  H6
CONECT      C08    3 C07  C09  C03
CONECT      C09    3 C08  C14  C10
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  H9
CONECT      C15    4 C12  C16  H10  H11
CONECT      C03    3 C02  C08  C04
CONECT      C04    3 C05  C03  H12
CONECT      C06    3 C05  C07  H13
CONECT      C10    3 C09  C11  H14
CONECT      C16    4 C15  C88  N17  H15
CONECT      C88    3 C16  O89  OXT
CONECT      CA7    4 OA6  H17  H18  H19
CONECT      N17    3 C16  H20  H21
CONECT      O89    1 C88
CONECT      OA6    2 C05  CA7
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C10
CONECT      H15    1 C16
CONECT      H17    1 CA7
CONECT      H18    1 CA7
CONECT      H19    1 CA7
CONECT      H20    1 N17
CONECT      H21    1 N17
CONECT      OXT    2 C88  H16
CONECT      H16    1 OXT
END   
HET    9DW             43
HETNAM     9DW (2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]
HETNAM   2 9DW propanoic acid
FORMUL      9DW    C18 H21 N1 O3

RESIDUE   9DX     36
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  OAE  CAS
CONECT      OAE    1 CAN
CONECT      CAS    4 CAN  CB   OAL  CAJ
CONECT      CB     4 CAS  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      OAL    2 CAS  CAR
CONECT      CAR    4 OAL  CAP  CAQ  HAR
CONECT      CAP    4 CAR  OAF  CAH  HAP
CONECT      OAF    2 CAP HOAF
CONECT      CAH    4 CAP  CAG  HAH HAHA
CONECT      CAG    4 CAH  OAK  HAG HAGA
CONECT      OAK    2 CAG  CAQ
CONECT      CAQ    4 CAR  OAK  CAJ  HAQ
CONECT      CAJ    4 CAS  CAQ  HAJ HAJA
CONECT     HOAC    1 OAC
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAQ    1 CAQ
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    9DX             36
HETNAM     9DX (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]
HETNAM   2 9DX -7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca
HETNAM   3 9DX rboxylic acid
FORMUL      9DX    C11 H17 N1 O7

RESIDUE   9DY     16
CONECT      C3     3 C5   C6   N2
CONECT      C5     3 C3   S4   H2
CONECT      C6     3 C3   C11  C10
CONECT      C8     3 N7   C10  H3
CONECT      C11    3 C6   C9   H4
CONECT      C9     3 C11  N7   H5
CONECT      N7     2 C8   C9
CONECT      C10    3 C6   C8   H6
CONECT      S4     2 C5   N1
CONECT      N1     2 S4   N2
CONECT      N2     2 C3   N1
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C10
END   
HET    9DY             16
HETNAM     9DY 4-(1,2,3-thiadiazol-4-yl)pyridine
FORMUL      9DY    C7 H5 N3 S1

RESIDUE   9DZ     36
CONECT      C91    4 C92  CA3  N90  H1
CONECT      C92    4 C91  C93  H2   H3
CONECT      C93    4 C92  C94  H4   H5
CONECT      C94    4 C93  C95  H6   H7
CONECT      C95    3 C94  C96  CA0
CONECT      C96    3 C95  C97  H8
CONECT      C97    3 C96  C98  CA2
CONECT      C98    3 C97  C99  H9
CONECT      C99    3 C98  CA0  CA1
CONECT      CA0    3 C95  C99  H10
CONECT      CA1    4 C99  H11  H12  H13
CONECT      CA2    4 C97  H14  H15  H16
CONECT      CA3    3 C91  NA5  OA4
CONECT      N90    3 C91  H17  H18
CONECT      NA5    3 CA3  H20  H21
CONECT      OA4    1 CA3
CONECT      H1     1 C91
CONECT      H2     1 C92
CONECT      H3     1 C92
CONECT      H4     1 C93
CONECT      H5     1 C93
CONECT      H6     1 C94
CONECT      H7     1 C94
CONECT      H8     1 C96
CONECT      H9     1 C98
CONECT      H10    1 CA0
CONECT      H11    1 CA1
CONECT      H12    1 CA1
CONECT      H13    1 CA1
CONECT      H14    1 CA2
CONECT      H15    1 CA2
CONECT      H16    1 CA2
CONECT      H17    1 N90
CONECT      H18    1 N90
CONECT      H20    1 NA5
CONECT      H21    1 NA5
END   
HET    9DZ             36
HETNAM     9DZ (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide
FORMUL      9DZ    C13 H20 N2 O1

RESIDUE   9E0     27
CONECT      C01    3 C02  C03  H1
CONECT      C02    3 C01  C05  H2
CONECT      C03    3 C01  C04  H3
CONECT      C04    3 C03  C06  N01
CONECT      C05    3 C02  C06  S01
CONECT      C06    3 C04  C05  C07
CONECT      C07    3 C06  C08  C10
CONECT      C08    3 C07  N01  H5
CONECT      C09    4 C10  C11  S01  H7
CONECT      C10    4 C07  C09  C12  H8
CONECT      C11    3 C09  O01  O02
CONECT      C12    4 C10  H9   H10  H11
CONECT      N01    3 C04  C08  H12
CONECT      O01    1 C11
CONECT      O02    2 C11  H13
CONECT      S01    2 C05  C09
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H5     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N01
CONECT      H13    1 O02
END   
HET    9E0             27
HETNAM     9E0 (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,
HETNAM   2 9E0 12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
FORMUL      9E0    C12 H11 N1 O2 S1

RESIDUE   9E1     49
CONECT      N3     2 N2   C5
CONECT      C4     3 N2   N1   H8
CONECT      N2     2 N3   C4
CONECT      C7     3 C6   C8   H9
CONECT      C6     3 C7   C5   N4
CONECT      C9     3 C8   C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C8     3 C7   C9   H10
CONECT      N5     3 C10  C11  H12
CONECT      C18    4 O2   H18  H16  H17
CONECT      C16    3 C15  C17  H15
CONECT      C1     4 C2   H1   H3   H2
CONECT      C2     4 C1   C3   N1   H4
CONECT      C3     4 C2   H6   H7   H5
CONECT      N1     3 C4   C2   C5
CONECT      C5     3 N3   C6   N1
CONECT      C10    3 C9   N5   N4
CONECT      N4     2 C6   C10
CONECT      C11    3 N5   O1   C12
CONECT      O1     1 C11
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C13  C15  S1
CONECT      C15    3 C16  C14  H14
CONECT      C17    3 C16  C12  O2
CONECT      O2     2 C18  C17
CONECT      S1     4 C14  O3   O4   N6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      N6     3 S1   H19  H20
CONECT      H8     1 C4
CONECT      H9     1 C7
CONECT      H11    1 C9
CONECT      H13    1 C13
CONECT      H10    1 C8
CONECT      H12    1 N5
CONECT      H18    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H15    1 C16
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H5     1 C3
CONECT      H14    1 C15
CONECT      H19    1 N6
CONECT      H20    1 N6
END   
HET    9E1             49
HETNAM     9E1 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]p
HETNAM   2 9E1 yridin-2-yl}-5-sulfamoylbenzamide
FORMUL      9E1    C18 H20 N6 O4 S1

RESIDUE   9E2     36
CONECT      C11    3 C12  C10  H1
CONECT      C5     4 C6   N2   H2   H3
CONECT      C9     3 C8   C10  H4
CONECT      C8     3 C9   C7   H5
CONECT      C7     3 C8   N3   C12
CONECT      C6     3 C5   N3   O1
CONECT      N4     3 S1   H6   H7
CONECT      C2     3 C3   N2   C1
CONECT      N1     2 C4   N2
CONECT      N3     3 C7   C6   H8
CONECT      CL1    1 C3
CONECT      C3     3 C2   CL1  C4
CONECT      C4     3 N1   C3   N5
CONECT      N5     3 C4   O5   O4
CONECT      O5     1 N5
CONECT      O4     1 N5
CONECT      N2     3 C5   C2   N1
CONECT      C1     4 C2   H9   H10  H11
CONECT      O1     1 C6
CONECT      C12    3 C11  C7   H12
CONECT      C10    3 C11  C9   S1
CONECT      S1     4 N4   C10  O3   O2
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      H1     1 C11
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 N4
CONECT      H7     1 N4
CONECT      H8     1 N3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C12
END   
HET    9E2             36
HETNAM     9E2 2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-s
HETNAM   2 9E2 ulfamoylphenyl)ethanamide
FORMUL      9E2    C12 H12 Cl1 N5 O5 S1

RESIDUE   9E3     28
CONECT      C10    3 C05  C09 H101
CONECT      C15    3 C14  F18  N16
CONECT      C17    3 N13  N16 H171
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  O11
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  C12
CONECT      C08    3 C09  N07 H081
CONECT      C09    3 C10  C08 H091
CONECT      C12    4 C06  N13 H121 H122
CONECT      C14    3 C15  N13 H141
CONECT      F18    1 C15
CONECT      N07    2 C04  C08
CONECT      N13    3 C17  C12  C14
CONECT      N16    2 C15  C17
CONECT      O11    2 C03 H111
CONECT     H101    1 C10
CONECT     H171    1 C17
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H111    1 O11
END   
HET    9E3             28
HETNAM     9E3 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
FORMUL      9E3    C13 H10 F1 N3 O1

RESIDUE   9E4     51
CONECT      N3     2 N2   C5
CONECT      C4     3 N2   N1   H8
CONECT      N2     2 N3   C4
CONECT      C7     3 C6   C8   H9
CONECT      C6     3 C7   C5   N4
CONECT      C9     3 C8   C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C20    4 N6   H22  H21  H20
CONECT      C8     3 C7   C9   H10
CONECT      N5     3 C10  C11  H12
CONECT      C18    4 O2   H18  H16  H17
CONECT      C16    3 C15  C17  H15
CONECT      C19    3 C14  O3   N6
CONECT      C1     4 C2   H2   H1   H3
CONECT      C2     4 C1   C3   N1   H4
CONECT      C3     4 C2   H6   H5   H7
CONECT      N1     3 C4   C2   C5
CONECT      C5     3 N3   C6   N1
CONECT      C10    3 C9   N5   N4
CONECT      N4     2 C6   C10
CONECT      C11    3 N5   O1   C12
CONECT      O1     1 C11
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C13  C19  C15
CONECT      C15    3 C16  C14  H14
CONECT      C17    3 C16  C12  O2
CONECT      O2     2 C18  C17
CONECT      O3     1 C19
CONECT      N6     3 C20  C19  H19
CONECT      H8     1 C4
CONECT      H9     1 C7
CONECT      H11    1 C9
CONECT      H13    1 C13
CONECT      H22    1 C20
CONECT      H21    1 C20
CONECT      H20    1 C20
CONECT      H10    1 C8
CONECT      H12    1 N5
CONECT      H18    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H15    1 C16
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C3
CONECT      H14    1 C15
CONECT      H19    1 N6
END   
HET    9E4             51
HETNAM     9E4 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4
HETNAM   2 9E4 -triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
FORMUL      9E4    C20 H22 N6 O3

RESIDUE   9E5     46
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   C26
CONECT      C11    4 C10  H2   H3   H4
CONECT      C7     3 C6   C12  O8
CONECT      C9     3 C5   C10  O8
CONECT      C10    3 C11  C9   C2
CONECT      C12    3 C7   N14  O13
CONECT      C3     3 C4   C2   H5
CONECT      O24    1 S22
CONECT      S22    4 O24  O23  N25  C19
CONECT      O23    1 S22
CONECT      N25    3 S22  H6   H7
CONECT      C19    3 S22  C18  C20
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C16  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C16  H11
CONECT      C16    3 C17  C21  C15
CONECT      C15    4 C16  N14  H12  H13
CONECT      N14    3 C12  C15  H14
CONECT      O13    1 C12
CONECT      C26    4 C6   H15  H16  H17
CONECT      O8     2 C7   C9
CONECT      C2     3 C10  C3   C1
CONECT      C1     4 C2   H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C3
CONECT      H6     1 N25
CONECT      H7     1 N25
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N14
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    9E5             46
HETNAM     9E5 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benz
HETNAM   2 9E5 ofuran-2-carboxamide
FORMUL      9E5    C19 H20 N2 O4 S1

RESIDUE   9E6     12
CONECT      C1     3 C2   O8   O9
CONECT      S1     2 C5   C7
CONECT      C2     3 C1   C4   C7
CONECT      C4     3 C2   C5   H1
CONECT      C5     3 S1   C4   CL1
CONECT      C7     3 S1   C2   H2
CONECT      O8     1 C1
CONECT      O9     2 C1   H3
CONECT      CL1    1 C5
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 O9
END   
HET    9E6             12
HETSYN     9E6 5-chloranylthiophene-3-carboxylic acid
HETNAM     9E6 5-chloro thiophene-3-carboxylic acid
FORMUL      9E6    C5 H3 Cl1 O2 S1

RESIDUE   9E7     28
CONECT      C      3 CA   O    OXT
CONECT      S      2 C1   H1
CONECT      N      3 CA   H2   H
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C1   HZ1
CONECT      O      1 C
CONECT      C1     4 S    NZ   H17  H18
CONECT      OXT    2 C    HXT
CONECT      H1     1 S
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      HXT    1 OXT
END   
HET    9E7             28
HETNAM     9E7 N~6~-(sulfanylmethyl)-L-lysine
FORMUL      9E7    C7 H16 N2 O2 S1

RESIDUE   9E8     39
CONECT      N1     3 S    H1   H2
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C    N7   H7   H8
CONECT      C      4 C4   C7   H9   H10
CONECT      C8     3 O8   N8   N7
CONECT      C10    3 C11  C13  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C14  N8
CONECT      C13    3 C10  C15  CL1
CONECT      C14    3 C12  C15  H13
CONECT      C15    3 C13  C14  H14
CONECT      O8     1 C8
CONECT      N8     3 C8   C12  H15
CONECT      CL1    1 C13
CONECT      N7     3 C7   C8   H16
CONECT      S      4 N1   C1   O1   O2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 N8
CONECT      H16    1 N7
END   
HET    9E8             39
HETNAM     9E8 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
FORMUL      9E8    C15 H16 Cl1 N3 O3 S1

RESIDUE   9E9     12
CONECT      C1     3 C2   O8   O9
CONECT      C2     3 C1   C7   S1
CONECT      C5     3 C6   S1   CL1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     1 C1
CONECT      O9     2 C1   H1
CONECT      S1     2 C2   C5
CONECT      CL1    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 O9
END   
HET    9E9             12
HETSYN     9E9 5-chloranylthiophene-2-carboxylic acid
HETNAM     9E9 5-chloro thiophene-2-carboxylic acid
FORMUL      9E9    C5 H3 Cl1 O2 S1

RESIDUE   9EA    103
CONECT      C4     3 C9   C14  H1
CONECT      C5     3 C17  C11  H2
CONECT      C6     3 C1   C19  H3
CONECT      C7     3 C20  C2   H4
CONECT      C8     3 C21  C3   H5
CONECT      C10    3 C22  C3   H6
CONECT      C13    3 C16  C27  H7
CONECT      C15    3 C28  C12  H8
CONECT      C17    3 C5   N47  H9
CONECT      C20    3 C7   C19  C29
CONECT      C21    3 C8   C26  C25
CONECT      C22    3 C10  C26  C23
CONECT      C24    3 C11  C18  C43
CONECT      C26    3 C21  C22  N49
CONECT      C28    3 C15  C16  O56
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C7   C1   H11
CONECT      C3     3 C8   C10  H12
CONECT      C9     3 C4   C19  H13
CONECT      C11    3 C5   C24  H14
CONECT      C12    3 C15  C27  H15
CONECT      C14    3 C4   C29  H16
CONECT      C16    3 C13  C28  H17
CONECT      C18    3 C24  N47  H18
CONECT      C19    3 C6   C20  C9
CONECT      C23    3 C22  C31  C32
CONECT      C25    3 C21  C30  C42
CONECT      C27    3 C13  C12  N51
CONECT      C29    3 C20  C14  O57
CONECT      C30    3 C25  C33  N49
CONECT      C31    3 C23  C44  N48
CONECT      C32    3 C23  C39  N50
CONECT      C33    3 C30  O53  O55
CONECT      C34    3 C40  N52  O54
CONECT      C35    4 C37  N51  H19  H20
CONECT      C36    4 C38  N51  H21  H22
CONECT      C37    4 C35  N52  H23  H24
CONECT      C38    4 C36  N52  H25  H26
CONECT      C39    4 C32  H27  H28  H29
CONECT      C40    4 C34  H30  H31  H32
CONECT      C41    4 N50  H33  H34  H35
CONECT      C42    4 C25  C45  H36  H37
CONECT      C43    4 C24  N49  H38  H39
CONECT      C44    4 C31  O56  H40  H41
CONECT      C45    4 C42  C46  H42  H43
CONECT      C46    4 C45  O57  H44  H45
CONECT      N47    2 C17  C18
CONECT      N48    2 C31  N50
CONECT      N49    3 C26  C30  C43
CONECT      N50    3 C32  C41  N48
CONECT      N51    3 C27  C35  C36
CONECT      N52    3 C34  C37  C38
CONECT      O53    2 C33  H46
CONECT      O54    1 C34
CONECT      O55    1 C33
CONECT      O56    2 C28  C44
CONECT      O57    2 C29  C46
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C40
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C41
CONECT      H36    1 C42
CONECT      H37    1 C42
CONECT      H38    1 C43
CONECT      H39    1 C43
CONECT      H40    1 C44
CONECT      H41    1 C44
CONECT      H42    1 C45
CONECT      H43    1 C45
CONECT      H44    1 C46
CONECT      H45    1 C46
CONECT      H46    1 O53
END   
HET    9EA            103
HETNAM     9EA 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-di
HETNAM   2 9EA methyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]prop
HETNAM   3 9EA yl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic aci
HETNAM   4 9EA d
FORMUL      9EA    C46 H46 N6 O5

RESIDUE   9EB     38
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   CL6
CONECT      C9     4 C10  C16  N8   H4
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  O11
CONECT      C12    3 C11  C14  H5
CONECT      C13    3 C10  C15  H6
CONECT      C14    3 C12  C15  H7
CONECT      C15    3 C13  C14  H8
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C16    4 C9   H9   H10  H11
CONECT      CL6    1 C6
CONECT      S      4 C1   O1   O2   N1
CONECT      N1     3 S    H12  H13
CONECT      C      3 C3   O7   N8
CONECT      O7     1 C
CONECT      N8     3 C9   C    H14
CONECT      O11    2 C11  H15
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 N8
CONECT      H15    1 O11
END   
HET    9EB             38
HETNAM     9EB 4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-s
HETNAM   2 9EB ulfamoyl-benzamide
FORMUL      9EB    C15 H15 Cl1 N2 O4 S1

RESIDUE   9EC     49
CONECT      C10    3 C11  C04  C09
CONECT      C11    3 C10  C12  S15
CONECT      C12    3 C11  C13  H37
CONECT      C13    3 C12  C14  H38
CONECT      C14    3 C13  S15  H39
CONECT      C02    3 N03  O01  O16
CONECT      C04    3 C10  C05  N03
CONECT      C05    3 C04  C06  H34
CONECT      C06    3 C05  C07  H35
CONECT      C07    3 C06  C09  F08
CONECT      C09    3 C10  C07  H36
CONECT      C17    4 C18  C27  O16  H28
CONECT      C18    4 C17  C19  H40  H41
CONECT      C19    4 C18  C20  N23  H29
CONECT      C20    4 C19  C21  O22  H30
CONECT      C21    4 C20  C26  O22  H31
CONECT      C24    4 N23  H43  H42  H44
CONECT      C25    4 N23  H45  H46  H47
CONECT      C26    4 C21  C27  N23  H32
CONECT      C27    4 C17  C26  H49  H48
CONECT      F08    1 C07
CONECT      N03    3 C02  C04  H33
CONECT      N23    4 C19  C24  C25  C26
CONECT      O01    1 C02
CONECT      O16    2 C02  C17
CONECT      O22    2 C20  C21
CONECT      S15    2 C11  C14
CONECT      H37    1 C12
CONECT      H38    1 C13
CONECT      H39    1 C14
CONECT      H34    1 C05
CONECT      H35    1 C06
CONECT      H36    1 C09
CONECT      H28    1 C17
CONECT      H40    1 C18
CONECT      H41    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H43    1 C24
CONECT      H42    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H32    1 C26
CONECT      H49    1 C27
CONECT      H48    1 C27
CONECT      H33    1 N03
END   
HET    9EC             49
HETNAM     9EC (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]
HETNAM   2 9EC carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0
HETNAM   3 9EC ~2,4~]nonan-9-ium
FORMUL      9EC    C20 H22 F1 N2 O3 S1 1+

RESIDUE   9EE     22
CONECT      NAG    3 CAB  H1   H2
CONECT      CAB    3 NAG  OAH  CAA
CONECT      OAH    1 CAB
CONECT      CAA    4 CAB  CAC  H3   H4
CONECT      CAC    4 CAA  CAD  H5   H6
CONECT      CAD    4 CAC  CAE  H7   H8
CONECT      CAE    4 CAD  CAF  H9   H10
CONECT      CAF    3 CAE  OAI  NAJ
CONECT      OAI    1 CAF
CONECT      NAJ    3 CAF  H11  H12
CONECT      H1     1 NAG
CONECT      H2     1 NAG
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 NAJ
CONECT      H12    1 NAJ
END   
HET    9EE             22
HETNAM     9EE adipamide
FORMUL      9EE    C6 H12 N2 O2

RESIDUE   9EF     51
CONECT      OAG    1 PAW
CONECT      PAW    4 OAG  OAH  OAR  O1
CONECT      OAH    2 PAW  H1
CONECT      OAR    2 PAW  CAN
CONECT      CAN    4 OAR  CAX  H2   H3
CONECT      CAX    4 CAN  CAB  CAC  CAV
CONECT      CAB    4 CAX  H4   H5   H6
CONECT      CAC    4 CAX  H7   H8   H9
CONECT      CAV    4 CAX  OAI  CAU  H10
CONECT      OAI    2 CAV  H11
CONECT      CAU    3 CAV  OAF  NAQ
CONECT      OAF    1 CAU
CONECT      NAQ    3 CAU  CAL  H12
CONECT      CAL    4 NAQ  CAM  H13  H14
CONECT      CAM    4 CAL  CAT  H15  H16
CONECT      CAT    3 CAM  OAE  NAP
CONECT      OAE    1 CAT
CONECT      NAP    3 CAT  CAK  H17
CONECT      CAK    4 NAP  CAJ  H18  H19
CONECT      CAJ    4 CAK  NAO  H20  H21
CONECT      NAO    3 CAJ  CAS  H22
CONECT      CAS    3 NAO  OAD  CAA
CONECT      OAD    1 CAS
CONECT      CAA    4 CAS  H23  H24  H25
CONECT      O1     2 PAW  H26
xxCONECT      H1     1 OAH
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAV
CONECT      H11    1 OAI
CONECT      H12    1 NAQ
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 NAP
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 NAO
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
xxCONECT      H26    1 O1
END   
HET    9EF             51
HETNAM     9EF N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimet
HETNAM   2 9EF hyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
FORMUL      9EF    C13 H26 N3 O8 P1

RESIDUE   9EG     28
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  N1   C16
CONECT      CL2    1 C13
CONECT      CL1    1 C1
CONECT      C8     3 N1   N7   O9
CONECT      N1     3 C11  C8   H2
CONECT      C4     3 C5   C3   N7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 CL1  C6   C2
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      N7     3 C8   C4   H7
CONECT      O9     1 C8
CONECT      C13    3 C12  CL2  C14
CONECT      C14    3 C13  C15  CL3
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  H9
CONECT      CL3    1 C14
CONECT      H1     1 C12
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N7
CONECT      H8     1 C15
CONECT      H9     1 C16
END   
HET    9EG             28
HETNAM     9EG N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea
FORMUL      9EG    C13 H9 Cl3 N2 O1

RESIDUE   9EI     33
CONECT      C4     3 C3   N5   C21
CONECT      C6     3 C7   O18  N5
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C10  H1
CONECT      C10    3 C8   C12  N30
CONECT      C1     3 C2   C22  H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C12    3 C10  N13  H5
CONECT      O18    1 C6
CONECT      N30    3 C10  H6   H7
CONECT      N13    2 C12  C15
CONECT      C15    3 C7   N13  H8
CONECT      N5     3 C4   C6   H9
CONECT      C22    3 C1   C21  C24
CONECT      C21    3 C4   C22  C20
CONECT      C24    3 C22  C26  H10
CONECT      C26    3 C24  C28  H11
CONECT      C28    3 C26  C20  H12
CONECT      C20    3 C21  C28  H13
CONECT      H1     1 C8
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 N30
CONECT      H7     1 N30
CONECT      H8     1 C15
CONECT      H9     1 N5
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C20
END   
HET    9EI             33
HETNAM     9EI 5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide
FORMUL      9EI    C16 H13 N3 O1

RESIDUE   9EJ     73
CONECT      C10    4 N08  C11  H1   H2
CONECT      N12    3 C15  C11  C14
CONECT      C13    4 C11  H4   H5   H6
CONECT      C15    4 N12  C16  H7   H8
CONECT      C17    4 C14  H9   H10  H11
CONECT      C20    4 C21  N19  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N19  C23  H16
CONECT      C26    4 N25  H17  H18  H19
CONECT      C01    3 C02  C06  H20
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H21
CONECT      C04    3 C03  N05  N19
CONECT      N05    2 C04  C06
CONECT      C06    3 C01  N05  C18
CONECT      C07    3 C02  N08  O09
CONECT      N08    3 C10  C07  H22
CONECT      O09    1 C07
CONECT      C11    4 C10  N12  C13  H23
CONECT      C14    4 N12  C17  H24  H25
CONECT      C16    4 C15  H26  H27  H28
CONECT      C18    3 C06  C27  C30
CONECT      N19    3 C20  C22  C04
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C26  C23  H29
CONECT      C27    3 C18  N28  H30
CONECT      N28    2 C27  N29
CONECT      N29    3 N28  C30  C31
CONECT      C30    3 C18  N29  N34
CONECT      C31    3 N29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N34  C35
CONECT      N34    2 C30  C33
CONECT      C35    3 C33  C36  S39
CONECT      C36    3 C35  C37  H33
CONECT      C37    3 C36  C38  H34
CONECT      C38    3 C37  S39  H35
CONECT      S39    2 C35  C38
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C01
CONECT      H21    1 C03
CONECT      H22    1 N08
CONECT      H23    1 C11
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 N25
CONECT      H30    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C38
END   
HET    9EJ             73
HETNAM     9EJ N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbam
HETNAM   2 9EJ oyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]p
HETNAM   3 9EJ yrimidin-3-yl]pyridine-4-carboxamide
FORMUL      9EJ    C28 H34 N8 O2 S1

RESIDUE   9EK     60
CONECT      C1     3 N2   O3   C4
CONECT      C7     3 C4   C6   O8
CONECT      C9     3 C10  C6   N13
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  C14  N12
CONECT      C14    3 C11  N15  O20
CONECT      C16    4 N15  C17  H1   H2
CONECT      C19    4 N15  C18  H3   H4
CONECT      C21    3 C22  N2   C26
CONECT      C22    3 C21  C25  H5
CONECT      C24    3 C23  C26  H6
CONECT      C27    4 N2   H7   H8   H9
CONECT      C30    4 C29  O31  H10  H11
CONECT      C32    4 C33  O31  H12  H13
CONECT      C33    4 C32  N28  H14  H15
CONECT      N2     3 C1   C21  C27
CONECT      O3     1 C1
CONECT      C4     3 C1   C7   C5
CONECT      C5     3 C10  C4   H16
CONECT      C6     3 C7   C9   H17
CONECT      O8     2 C7   H18
CONECT      N12    3 C11  N13  H19
CONECT      N13    2 C9   N12
CONECT      N15    3 C14  C16  C19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C19  C17  H22  H23
CONECT      O20    1 C14
CONECT      C23    3 C24  C25  N28
CONECT      C25    3 C22  C23  H24
CONECT      C26    3 C21  C24  H25
CONECT      N28    3 C33  C23  C29
CONECT      C29    4 C30  N28  H26  H27
CONECT      O31    2 C30  C32
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 O8
CONECT      H19    1 N12
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    9EK             60
HETNAM     9EK ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-
HETNAM   2 9EK pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
FORMUL      9EK    C24 H27 N5 O4

RESIDUE   9EL     43
CONECT      C1     3 C2   C6   F7
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   F9
CONECT      C5     3 C4   C6   F8
CONECT      C6     3 C1   C5   H2
CONECT      F7     1 C1
CONECT      F8     1 C5
CONECT      F9     1 C4
CONECT      C10    4 C2   O11  C15  H3
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C22
CONECT      C13    3 C12  C14  C17
CONECT      C14    4 C13  C15  H4   H5
CONECT      C15    4 C10  C14  N16  H6
CONECT      N16    3 C15  H7   H8
CONECT      C17    3 C13  C20  C23
CONECT      C20    3 C17  C21  C26
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C12  C21  H11
CONECT      C23    3 C17  C24  H12
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C20  C25  H13
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  H14  H15  H16
CONECT      C30    2 C25  N31
CONECT      N31    1 C30
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 N16
CONECT      H8     1 N16
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
END   
HET    9EL             43
HETNAM     9EL (2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3
HETNAM   2 9EL -dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
FORMUL      9EL    C21 H15 F3 N2 O2

RESIDUE   9EM     63
CONECT      C15    4 C14  H1   H2   H3
CONECT      C19    4 C14  H4   H5   H6
CONECT      C23    3 C14  O24  N25
CONECT      C11    4 C8   N25  H7   H8
CONECT      C34    3 C33  C29  H9
CONECT      C27    3 C26  C29  H10
CONECT      C33    3 C34  C31  C36
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N7
CONECT      C3     4 C2   H11  H12  H13
CONECT      N7     3 C2   C8   C14
CONECT      C8     4 C11  N7   H14  H15
CONECT      C14    4 C15  C19  C23  N7
CONECT      O24    1 C23
CONECT      N25    3 C23  C11  C26
CONECT      C26    3 C27  N25  C31
CONECT      C29    3 C34  C27  H16
CONECT      C31    3 C33  C26  H17
CONECT      C36    3 C33  C37  N49
CONECT      C37    3 C36  C39  H18
CONECT      C39    3 C37  C40  C50
CONECT      C40    3 C39  C41  N49
CONECT      C41    3 C40  N42  N45
CONECT      N42    3 C41  H19  H20
CONECT      N45    2 C41  C46
CONECT      C46    3 N45  N48  H21
CONECT      N48    2 C46  N49
CONECT      N49    3 C36  C40  N48
CONECT      C50    3 C39  C51  N56
CONECT      C51    3 C50  C53  H22
CONECT      C53    3 C51  N55  H23
CONECT      N55    2 C53  N56
CONECT      N56    3 C50  N55  C57
CONECT      C57    4 N56  C60  H24  H25
CONECT      C60    4 C57  F61  F62  F63
CONECT      F61    1 C60
CONECT      F62    1 C60
CONECT      F63    1 C60
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C34
CONECT      H10    1 C27
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C37
CONECT      H19    1 N42
CONECT      H20    1 N42
CONECT      H21    1 C46
CONECT      H22    1 C51
CONECT      H23    1 C53
CONECT      H24    1 C57
CONECT      H25    1 C57
END   
HET    9EM             63
HETNAM     9EM 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-p
HETNAM   2 9EM yrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3
HETNAM   3 9EM ,3-dimethylpiperazin-2-one
FORMUL      9EM    C25 H25 F3 N8 O2

RESIDUE   9EN     44
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  N18
CONECT      C17    3 C12  C16  H2
CONECT      C20    4 C19  S21  H3   H4
CONECT      C22    4 S21  C23  H5   H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  H10
CONECT      C05    4 N04  C06  H11  H12
CONECT      C06    4 C05  C07  O11  H13
CONECT      C07    4 C06  N08  H14  H15
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 N08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C06  C09
CONECT      C12    3 C13  C17  N08
CONECT      C14    3 C13  C15  F24
CONECT      C16    3 C15  C17  H16
CONECT      N18    3 C15  C19  C23
CONECT      C19    4 C20  N18  H17  H18
CONECT      S21    2 C20  C22
CONECT      C23    4 C22  N18  H19  H20
CONECT      F24    1 C14
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 N04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
END   
HET    9EN             44
HETNAM     9EN ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phen
HETNAM   2 9EN yl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanami
HETNAM   3 9EN de
FORMUL      9EN    C16 H20 F1 N3 O3 S1

RESIDUE   9EO     56
CONECT      CAB    3 CAC  NAA  H1
CONECT      CAC    3 CAB  NAD  H2
CONECT      CAE    3 CAF  NAA  NAD
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAG    3 CAF  CAN  CAQ
CONECT      CAH    3 CAF  CAI  CAM
CONECT      CAI    3 CAH  CAJ  H3
CONECT      CAJ    3 CAI  CAK  H4
CONECT      CAK    3 CAJ  CAL  H5
CONECT      CAL    3 CAK  CAM  H6
CONECT      CAM    3 CAH  CAL  H7
CONECT      CAN    3 CAG  CAO  CAS
CONECT      CAO    3 CAN  CAV  NAP
CONECT      CAQ    3 CAG  NAP  OAR
CONECT      CAS    3 CAN  CAT  H8
CONECT      CAT    3 CAS  CAU  CAW
CONECT      CAU    3 CAT  CAV  H9
CONECT      CAV    3 CAO  CAU  H10
CONECT      CAW    3 CAT  NAY  OAX
CONECT      CAZ    4 CBA  CBC  NAY  H11
CONECT      CBA    4 CAZ  OBB  H12  H13
CONECT      CBC    3 CAZ  CBD  CBH
CONECT      CBD    3 CBC  CBE  H14
CONECT      CBE    3 CBD  CBF  H15
CONECT      CBF    3 CBE  CBG  H16
CONECT      CBG    3 CBF  CBH  H17
CONECT      CBH    3 CBC  CBG  H18
CONECT      NAA    3 CAB  CAE  H19
CONECT      NAD    2 CAC  CAE
CONECT      NAP    3 CAO  CAQ  H21
CONECT      NAY    3 CAW  CAZ  H22
CONECT      OAR    1 CAQ
CONECT      OAX    1 CAW
CONECT      OBB    2 CBA  H23
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAM
CONECT      H8     1 CAS
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAZ
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CBD
CONECT      H15    1 CBE
CONECT      H16    1 CBF
CONECT      H17    1 CBG
CONECT      H18    1 CBH
CONECT      H19    1 NAA
CONECT      H21    1 NAP
CONECT      H22    1 NAY
CONECT      H23    1 OBB
END   
HET    9EO             56
HETNAM     9EO (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2
HETNAM   2 9EO -yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-
HETNAM   3 9EO carboxamide
FORMUL      9EO    C27 H22 N4 O3

RESIDUE   9EP     44
CONECT      CAA    3 OAB  CAQ  OAS
CONECT      OAB    2 CAA  CAC
CONECT      CAC    4 OAB  CAD  HAC HACA
CONECT      CAD    3 CAC  CAF  CAR
CONECT      SAE    2 CAK  CAR
CONECT      CAF    3 CAD  CAG  NAJ
CONECT      CAG    3 CAF  OAH  OAI
CONECT      OAH    1 CAG
CONECT      OAI    2 CAG HOAI
CONECT      NAJ    3 CAF  CAK HNAJ
CONECT      CAK    4 SAE  NAJ  CAL  HAK
CONECT      CAL    4 CAK  NAM  CAO  HAL
CONECT      NAM    3 CAL  CAN HNAM
CONECT      CAN    3 NAM  CAT  OAU
CONECT      CAO    3 CAL  OAP  HAO
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      CAR    4 CAD  SAE  HAR HARA
CONECT      OAS    1 CAA
CONECT      CAT    4 CAN  CAV  HAT HATA
CONECT      OAU    1 CAN
CONECT      CAV    3 CAT  CAW  SAX
CONECT      CAW    3 CAV  CAZ  HAW
CONECT      SAX    2 CAV  CAY
CONECT      CAY    3 SAX  CAZ  HAY
CONECT      CAZ    3 CAW  CAY  HAZ
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HOAI    1 OAI
END   
HET    9EP             44
HETSYN     9EP Cephalotin, bound form
HETNAM     9EP (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2
HETNAM   2 9EP -ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-ca
HETNAM   3 9EP rboxylic acid
FORMUL      9EP    C16 H18 N2 O6 S2

RESIDUE   9EQ     19
CONECT      C10    3 C04  C09  O11
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C10  C02  C05
CONECT      C05    3 C04  O06  C07
CONECT      O06    2 C05  H4
CONECT      C07    3 C05  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C08  H7
CONECT      O11    2 C10  H8
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 O06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 O11
END   
HET    9EQ             19
HETNAM     9EQ 1-[2,6-bis(oxidanyl)phenyl]ethanone
FORMUL      9EQ    C8 H8 O3

RESIDUE   9ER     73
CONECT      CAK    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAK  CAL  CAH  H4
CONECT      CAL    4 CAJ  H5   H6   H7
CONECT      CAH    3 CAJ  CAI  CAG
CONECT      CAI    3 CAH  CAD  H8
CONECT      CAD    3 CAI  CAB  CAE
CONECT      CAB    4 CAD  CAA  CAC  H9
CONECT      CAA    4 CAB  H10  H11  H12
CONECT      CAC    4 CAB  H13  H14  H15
CONECT      CAE    3 CAD  CAF  H16
CONECT      CAF    3 CAE  CBE  CAG
CONECT      CBE    4 CAF  CBF  CBG  H17
CONECT      CBF    4 CBE  H18  H19  H20
CONECT      CBG    4 CBE  H21  H22  H23
CONECT      CAG    3 CAH  CAF  CAM
CONECT      CAM    3 CAG  NAQ  CAN
CONECT      NAQ    2 CAM  CAP
CONECT      CAN    3 CAM  SAO  H24
CONECT      SAO    2 CAN  CAP
CONECT      CAP    3 NAQ  SAO  NAR
CONECT      NAR    3 CAP  CAS  CAX
CONECT      CAS    4 NAR  CAT  H25  H26
CONECT      CAT    4 CAS  NAU  H27  H28
CONECT      NAU    3 CAT  CAV  CAW
CONECT      CAV    4 NAU  H30  H31  H32
CONECT      CAW    4 NAU  H33  H34  H35
CONECT      CAX    4 NAR  CAY  H36  H37
CONECT      CAY    3 CAX  CBD  CAZ
CONECT      CBD    3 CAY  CBC  H38
CONECT      CBC    3 CBD  CBB  H39
CONECT      CBB    3 CBC  NBA  H40
CONECT      NBA    2 CBB  CAZ
CONECT      CAZ    3 CAY  NBA  H41
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAI
CONECT      H9     1 CAB
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAE
CONECT      H17    1 CBE
CONECT      H18    1 CBF
CONECT      H19    1 CBF
CONECT      H20    1 CBF
CONECT      H21    1 CBG
CONECT      H22    1 CBG
CONECT      H23    1 CBG
CONECT      H24    1 CAN
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAT
CONECT      H28    1 CAT
CONECT      H30    1 CAV
CONECT      H31    1 CAV
CONECT      H32    1 CAV
CONECT      H33    1 CAW
CONECT      H34    1 CAW
CONECT      H35    1 CAW
CONECT      H36    1 CAX
CONECT      H37    1 CAX
CONECT      H38    1 CBD
CONECT      H39    1 CBC
CONECT      H40    1 CBB
CONECT      H41    1 CAZ
END   
HET    9ER             73
HETNAM     9ER N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-t
HETNAM   2 9ER ri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diam
HETNAM   3 9ER ine
FORMUL      9ER    C28 H40 N4 S1

RESIDUE   9ES     79
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   N1   H3   H4
CONECT      C4     4 C5   N1   H5   H6
CONECT      C5     4 C4   N    H7   H8
CONECT      C6     3 C28  N1   C7
CONECT      C9     3 C24  C8   N2
CONECT      C10    3 C11  N2   N4
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N3   N5
CONECT      C13    3 N4   N3   H10
CONECT      C14    4 N5   H11  H12  H13
CONECT      C21    3 C23  O2   C20
CONECT      C22    4 O2   H14  H15  H16
CONECT      O3     1 C25
CONECT      C25    3 O3   C26  N7
CONECT      C26    4 C25  C27  H17  H18
CONECT      C27    4 C26  H19  H20  H21
CONECT      N7     3 C25  C24  H22
CONECT      C24    3 C9   N7   C28
CONECT      C28    3 C6   C24  H23
CONECT      N1     3 C3   C4   C6
CONECT      N      3 C2   C5   C1
CONECT      C1     4 N    C    H25  H26
CONECT      C      4 C1   H27  H28  H29
CONECT      C8     3 C9   C7   H30
CONECT      C7     3 C6   C8   H31
CONECT      N2     3 C9   C10  H32
CONECT      N4     2 C10  C13
CONECT      N3     2 C12  C13
CONECT      N5     3 C12  C14  C15
CONECT      C15    3 N5   O    N6
CONECT      O      1 C15
CONECT      N6     3 C15  C16  H33
CONECT      C16    3 N6   C23  C17
CONECT      C23    3 C21  C16  CL1
CONECT      CL1    1 C23
CONECT      O2     2 C21  C22
CONECT      C20    3 C21  C18  H34
CONECT      C18    3 C20  C17  O1
CONECT      C17    3 C16  C18  CL
CONECT      CL     1 C17
CONECT      O1     2 C18  C19
CONECT      C19    4 O1   H35  H36  H37
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 N7
CONECT      H23    1 C28
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C8
CONECT      H31    1 C7
CONECT      H32    1 N2
CONECT      H33    1 N6
CONECT      H34    1 C20
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
END   
HET    9ES             79
HETNAM     9ES N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]
HETNAM   2 9ES (methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin
HETNAM   3 9ES -1-yl)phenyl}propanamide
FORMUL      9ES    C29 H36 Cl2 N8 O4

RESIDUE   9ET     44
CONECT      C10    3 C09  C11  C25
CONECT      C13    3 C15  C11  C14
CONECT      C15    3 C13  C16  H1
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C22  C19  O21
CONECT      C22    3 C20  C23  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  O03  O04
CONECT      C05    4 C06  O04  H6   H7
CONECT      C06    4 C05  C07  C08  O12
CONECT      C07    4 C06  H8   H9   H10
CONECT      C08    3 C06  C09  H11
CONECT      C09    3 C10  C08  H13
CONECT      C11    3 C10  C13  O12
CONECT      C14    4 C13  H15  H16  H17
CONECT      C16    3 C15  C17  C25
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C17  C22  N24
CONECT      C25    3 C10  C16  N24
CONECT      N24    3 C23  C25  H20
CONECT      O03    1 C02
CONECT      O04    2 C02  C05
CONECT      O12    2 C06  C11
CONECT      O21    2 C20  H21
CONECT      H1     1 C15
CONECT      H2     1 C22
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H13    1 C09
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 N24
CONECT      H21    1 O21
END   
HET    9ET             44
HETNAM     9ET Murrayamine-I
FORMUL      9ET    C20 H19 N1 O4

RESIDUE   9EU     58
CONECT      CAB    4 CAX  H1   H2   H3
CONECT      CAX    3 CAB  NAU  NBJ
CONECT      NAU    2 CAX  CBD
CONECT      CBD    3 NAU  CAP  CBE
CONECT      CAP    3 CBD  NAT  H4
CONECT      NAT    2 CAP  CAJ
CONECT      CAJ    3 NAT  CAO  H5
CONECT      CAO    3 CAJ  CBE  H6
CONECT      CBE    3 CBD  CAO  NBJ
CONECT      NBJ    3 CAX  CBE  CAS
CONECT      CAS    4 NBJ  CBB  H7   H8
CONECT      CBB    3 CAS  CAY  CAM
CONECT      CAY    3 CBB  FAG  CAQ
CONECT      FAG    1 CAY
CONECT      CAQ    3 CAY  CAZ  H9
CONECT      CAM    3 CBB  CAL  H10
CONECT      CAL    3 CAM  CAZ  H11
CONECT      CAZ    3 CAQ  CAL  CAV
CONECT      CAV    3 CAZ  OAE  CBC
CONECT      OAE    1 CAV
CONECT      CBC    3 CAV  CAR  CBG
CONECT      CAR    3 CBC  NBI  H12
CONECT      CBG    3 CBC  CBA  CBF
CONECT      CBA    3 CBG  CAH  CAK
CONECT      CAH    2 CBA  CAA
CONECT      CAA    2 CAH  H13
CONECT      CAK    3 CBA  CAI  H14
CONECT      CAI    3 CAK  CAN  H15
CONECT      CAN    3 CAI  CBF  H16
CONECT      CBF    3 CBG  CAN  NBI
CONECT      NBI    3 CAR  CBF  CAW
CONECT      CAW    3 NBI  OAF  NBH
CONECT      OAF    1 CAW
CONECT      NBH    3 CAW  CAC  CAD
CONECT      CAC    4 NBH  H17  H18  H19
CONECT      CAD    4 NBH  H20  H21  H22
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAP
CONECT      H5     1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAQ
CONECT      H10    1 CAM
CONECT      H11    1 CAL
CONECT      H12    1 CAR
CONECT      H13    1 CAA
CONECT      H14    1 CAK
CONECT      H15    1 CAI
CONECT      H16    1 CAN
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAD
END   
HET    9EU             58
HETNAM     9EU 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyr
HETNAM   2 9EU idin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-in
HETNAM   3 9EU dole-1-carboxamide
FORMUL      9EU    C28 H22 F1 N5 O2

RESIDUE   9EV     53
CONECT      C13    4 C12  N18  O14  H1
CONECT      C15    3 C17  O14  O16
CONECT      C17    4 C15  N18  H2   H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C28    3 C02  C12  O29
CONECT      C01    4 C02  H10  H11  H12
CONECT      C02    3 C28  C01  N03
CONECT      C04    3 C05  N03  H13
CONECT      C05    3 C04  C06  C12
CONECT      C06    4 C05  O07  H14  H15
CONECT      C12    3 C13  C28  C05
CONECT      C19    4 C20  N18  H16  H17
CONECT      C23    4 C22  C1   N24  H18
CONECT      C1     3 C23  O27  OXT
CONECT      N03    2 C02  C04
CONECT      N18    3 C13  C17  C19
CONECT      N24    3 C23  H21  H22
CONECT      O07    2 C06  P08
CONECT      O09    1 P08
CONECT      O10    2 P08  H24
CONECT      O11    2 P08  H25
CONECT      O14    2 C13  C15
CONECT      O16    1 C15
CONECT      O27    1 C1
CONECT      O29    2 C28  H26
CONECT      P08    4 O07  O09  O10  O11
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H21    1 N24
CONECT      H22    1 N24
xxCONECT      H24    1 O10
xxCONECT      H25    1 O11
CONECT      H26    1 O29
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    9EV             53
HETNAM     9EV 6-[(2R)-2-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]p
HETNAM   2 9EV yridin-4-yl}-5-oxo-1,3-oxazolidin-3-yl]-L-norleucine
FORMUL      9EV    C16 H24 N3 O9 P1

RESIDUE   9EW     15
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   N1   O2
CONECT      N1     2 C7   O1
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      O1     2 C5   N1
CONECT      O2     2 C7   H2
CONECT      H1     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H2     1 O2
END   
HET    9EW             15
HETNAM     9EW 1,2-benzoxazol-3-ol
FORMUL      9EW    C7 H5 N1 O2

RESIDUE   9EX     16
CONECT      C2     4 C4   C3   C1   H1
CONECT      C4     4 C2   H2   H3   H4
CONECT      O1     2 C3   H5
CONECT      C3     4 C2   O1   H6   H7
CONECT      C1     4 C2   S1   H8   H9
CONECT      S1     2 C1   H10
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 O1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 S1
END   
HET    9EX             16
HETNAM     9EX (2S)-2-methyl-3-sulfanyl-propan-1-ol
FORMUL      9EX    C4 H10 O1 S1

RESIDUE   9EY     67
CONECT      C13    3 C6   C14  H46
CONECT      C18    4 C17  C19  H50  H49
CONECT      C17    4 C18  C22  N21  H48
CONECT      C15    3 C14  O16  N21
CONECT      C19    4 C18  C20  H51  H52
CONECT      C20    4 C19  C38  H54  H53
CONECT      C22    3 C17  N23  N26
CONECT      C24    3 N23  C25  H57
CONECT      C34    3 N33  O35  O36
CONECT      C27    3 C25  C28  C32
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H42
CONECT      C3     3 C2   C4   H43
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H44
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H45
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H47
CONECT      O16    1 C15
CONECT      N21    3 C17  C15  H55
CONECT      N23    3 C22  C24  H56
CONECT      C25    3 C24  C27  N26
CONECT      N26    2 C22  C25
CONECT      C28    3 C27  C29  H58
CONECT      C29    3 C28  C30  H59
CONECT      C30    3 C29  C31  N33
CONECT      C31    3 C30  C32  H60
CONECT      C32    3 C27  C31  N40
CONECT      N33    3 C34  C30  H61
CONECT      O35    1 C34
CONECT      O36    2 C34  C37
CONECT      C37    4 O36  H62  H63  H64
CONECT      C38    4 C20  C39  H65  H66
CONECT      C39    3 C38  N40  O41
CONECT      N40    3 C32  C39  H67
CONECT      O41    1 C39
CONECT      H46    1 C13
CONECT      H50    1 C18
CONECT      H49    1 C18
CONECT      H48    1 C17
CONECT      H51    1 C19
CONECT      H52    1 C19
CONECT      H54    1 C20
CONECT      H53    1 C20
CONECT      H57    1 C24
CONECT      H42    1 C2
CONECT      H43    1 C3
CONECT      H44    1 C5
CONECT      H45    1 C9
CONECT      H47    1 C14
CONECT      H55    1 N21
CONECT      H56    1 N23
CONECT      H58    1 C28
CONECT      H59    1 C29
CONECT      H60    1 C31
CONECT      H61    1 N33
CONECT      H62    1 C37
CONECT      H63    1 C37
CONECT      H64    1 C37
CONECT      H65    1 C38
CONECT      H66    1 C38
CONECT      H67    1 N40
END   
HET    9EY             67
HETNAM     9EY methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)p
HETNAM   2 9EY henyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahyd
HETNAM   3 9EY ro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carba
HETNAM   4 9EY mate
FORMUL      9EY    C27 H26 Cl1 N9 O4

RESIDUE   9EZ     24
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C5   C8   N2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   N1   N3
CONECT      C10    4 N1   H4   H5   H6
CONECT      N1     3 C9   C10  N2
CONECT      N2     2 C7   N1
CONECT      C3     3 C4   C2   H7
CONECT      N3     3 C9   H8   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C3
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C1
CONECT      H11    1 C2
END   
HET    9EZ             24
HETNAM     9EZ 2-methyl-5-phenyl-pyrazol-3-amine
FORMUL      9EZ    C10 H11 N3

RESIDUE   9F0    124
CONECT      C2     3 C19  C15  N1
CONECT      C3     3 C5   N1   C9
CONECT      C4     3 C10  C14  N1
CONECT      C5     3 C3   C6   H5
CONECT      C7     3 C8   C6   C20
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C4   C11  H10
CONECT      C12    3 C22  C13  C11
CONECT      C14    3 C4   C13  H14
CONECT      C21    3 C37  C33  C17
CONECT      C22    3 C12  C28  C32
CONECT      C23    3 C24  C20  H23
CONECT      C24    3 C23  N25  H24
CONECT      C27    3 C20  C26  H27
CONECT      C28    3 C22  C29  H28
CONECT      N30    3 C31  C29  PT1
CONECT      C32    3 C22  C31  H32
CONECT      C34    3 N35  C33  H34
CONECT      N41    4 C50  PT2  H9X  H41
CONECT      C50    4 N41  C51  H50  H9L
CONECT      C51    4 C50  N49  H51  H9M
CONECT      N49    4 C51  C52  PT2  H49
CONECT      C52    4 N49  C53  H9N  H52
CONECT      C53    4 C52  N42  H9O  H53
CONECT      N42    4 C53  PT2  H9Y  H42
CONECT      PT2    4 N41  N49  N42  N35
CONECT      N35    3 C34  PT2  C36
CONECT      C36    3 N35  C37  H36
CONECT      C37    3 C21  C36  H37
CONECT      C33    3 C21  C34  H33
CONECT      C17    3 C21  C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C2   C18  H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C2   C16  H15
CONECT      N1     3 C2   C3   C4
CONECT      C13    3 C12  C14  H13
CONECT      C11    3 C10  C12  H11
CONECT      C31    3 N30  C32  H31
CONECT      C29    3 C28  N30  H29
CONECT      PT1    4 N30  N47  N46  N48
CONECT      N47    4 PT1  C60  H91  H47
CONECT      C60    4 N47  C61  H9V  H60
CONECT      C61    4 C60  N46  H9W  H61
CONECT      N46    4 PT1  C61  C59  H46
CONECT      C59    4 N46  C58  H59  H9U
CONECT      C58    4 C59  N48  H58  H9T
CONECT      N48    4 PT1  C58  H48  H92
CONECT      C9     3 C3   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C20    3 C7   C23  C27
CONECT      C26    3 C27  N25  H26
CONECT      N25    3 C24  C26  PT3
CONECT      PT3    4 N25  N43  N45  N44
CONECT      N43    4 PT3  C57  H43  H9Z
CONECT      C57    4 N43  C56  H9S  H57
CONECT      C56    4 C57  N45  H9R  H56
CONECT      N45    4 PT3  C56  C55  H45
CONECT      C55    4 N45  C54  H9Q  H55
CONECT      C54    4 C55  N44  H54  H9P
CONECT      N44    4 PT3  C54  H44  H90
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H9X    1 N41
CONECT      H50    1 C50
CONECT      H9L    1 C50
CONECT      H51    1 C51
CONECT      H9M    1 C51
CONECT      H9N    1 C52
CONECT      H52    1 C52
CONECT      H9O    1 C53
CONECT      H53    1 C53
CONECT      H9Y    1 N42
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H33    1 C33
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H91    1 N47
CONECT      H9V    1 C60
CONECT      H60    1 C60
CONECT      H9W    1 C61
CONECT      H61    1 C61
CONECT      H59    1 C59
CONECT      H9U    1 C59
CONECT      H58    1 C58
CONECT      H9T    1 C58
CONECT      H48    1 N48
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H26    1 C26
CONECT      H43    1 N43
CONECT      H9S    1 C57
CONECT      H57    1 C57
CONECT      H9R    1 C56
CONECT      H56    1 C56
CONECT      H9Q    1 C55
CONECT      H55    1 C55
CONECT      H54    1 C54
CONECT      H9P    1 C54
CONECT      H44    1 N44
CONECT      H41    1 N41
CONECT      H42    1 N42
CONECT      H9Z    1 N43
CONECT      H90    1 N44
CONECT      H45    1 N45
CONECT      H46    1 N46
CONECT      H47    1 N47
CONECT      H92    1 N48
CONECT      H49    1 N49
END   
HET    9F0            124
HETNAM     9F0 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-
HETNAM   2 9F0 1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-
HETNAM   3 9F0 1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-y
HETNAM   4 9F0 l]phenyl]aniline
FORMUL      9F0    C45 H63 N13 Pt3 12+

RESIDUE   9F1     65
CONECT      N14    2 C13  C3
CONECT      C13    3 N14  C12  C5
CONECT      C18    4 C17  C19  H50  H51
CONECT      C17    4 C18  C27  C26  H49
CONECT      C16    3 C27  C4   H48
CONECT      C19    3 C18  N15  O25
CONECT      C21    3 N20  O22  O23
CONECT      C24    4 O22  H53  H54  H55
CONECT      C12    3 C13  CL1  N11
CONECT      C27    3 C17  C16  H59
CONECT      C33    3 C28  C32  F34
CONECT      CL1    1 C12
CONECT      C2     4 C3   C4   N37  H40
CONECT      C3     3 N14  C2   N11
CONECT      C4     4 C16  C2   H41  H42
CONECT      C5     3 C13  C6   C10
CONECT      C6     3 C5   C7   H43
CONECT      C7     3 C6   C8   H44
CONECT      C8     3 C7   C9   N20
CONECT      C9     3 C8   C10  H45
CONECT      C10    3 C5   C9   N15
CONECT      N11    3 C12  C3   H46
CONECT      N15    3 C19  C10  H47
CONECT      N20    3 C21  C8   H52
CONECT      O22    2 C21  C24
CONECT      O23    1 C21
CONECT      O25    1 C19
CONECT      C26    4 C17  H57  H58  H56
CONECT      C28    3 C33  C29  H60
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H61
CONECT      C31    3 C30  C32  F36
CONECT      C32    3 C33  C31  C35
CONECT      F34    1 C33
CONECT      C35    3 C32  N37  O38
CONECT      F36    1 C31
CONECT      N37    3 C2   C35  H62
CONECT      O38    1 C35
CONECT      C39    4 C29  H64  H63  H65
CONECT      H50    1 C18
CONECT      H51    1 C18
CONECT      H49    1 C17
CONECT      H48    1 C16
CONECT      H53    1 C24
CONECT      H54    1 C24
CONECT      H55    1 C24
CONECT      H59    1 C27
CONECT      H40    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C6
CONECT      H44    1 C7
CONECT      H45    1 C9
CONECT      H46    1 N11
CONECT      H47    1 N15
CONECT      H52    1 N20
CONECT      H57    1 C26
CONECT      H58    1 C26
CONECT      H56    1 C26
CONECT      H60    1 C28
CONECT      H61    1 C30
CONECT      H62    1 N37
CONECT      H64    1 C39
CONECT      H63    1 C39
CONECT      H65    1 C39
END   
HET    9F1             65
HETNAM     9F1 methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylb
HETNAM   2 9F1 enzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-he
HETNAM   3 9F1 xahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-
HETNAM   4 9F1 15-yl]carbamate
FORMUL      9F1    C27 H26 Cl1 F2 N5 O4

RESIDUE   9F2     54
CONECT      C1     4 S1   N4   C11  H1
CONECT      S1     2 C1   C2
CONECT      C2     4 S1   C3   H2   H3
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   S2   H5   H6
CONECT      S2     2 C4   C5
CONECT      C5     3 S2   N1   N3
CONECT      N1     2 C5   C6
CONECT      C6     3 N1   O1   C7
CONECT      O1     1 C6
CONECT      C7     3 C6   O2   N2
CONECT      O2     1 C7
CONECT      N2     3 C7   N3   H7
CONECT      N3     3 C5   N2   C8
CONECT      C8     4 N3   H8   H9   H10
CONECT      C9     3 C3   N4   C18
CONECT      N4     3 C1   C9   C10
CONECT      C10    3 N4   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C1   C10  N5   H12
CONECT      N5     3 C11  C12  H13
CONECT      C12    3 N5   O4   C13
CONECT      O4     1 C12
CONECT      C13    3 C12  N6   C15
CONECT      N6     2 C13  O5
CONECT      O5     2 N6   C14
CONECT      C14    4 O5   H14  H15  H16
CONECT      C15    3 C13  C16  N8
CONECT      C16    3 C15  S3   H18
CONECT      S3     2 C16  C17
CONECT      C17    3 S3   N7   N8
CONECT      N7     3 C17  H21  H22
CONECT      N8     2 C15  C17
CONECT      C18    3 C9   O6   O7
CONECT      O6     1 C18
CONECT      O7     2 C18  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H12    1 C11
CONECT      H13    1 N5
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C16
CONECT      H21    1 N7
CONECT      H22    1 N7
CONECT      H26    1 O7
END   
HET    9F2             54
HETNAM     9F2 Ceftriaxone
FORMUL      9F2    C18 H18 N8 O7 S3

RESIDUE   9F3     42
CONECT      C1     4 C2   C3   O    H1
CONECT      C2     4 C1   O1   C9   O2
CONECT      C3     4 C1   C6   O4   H2
CONECT      C4     4 C    C7   O5   H3
CONECT      C5     4 O1   C    H4   H5
CONECT      C6     4 C3   O2   C10  H6
CONECT      O1     2 C2   C5
CONECT      C9     4 C2   O7   H7   H8
CONECT      O7     2 C9   H9
CONECT      O2     2 C2   C6
CONECT      C10    4 C6   O8   H10  H11
CONECT      O8     2 C10  H12
CONECT      O4     2 C3   H13
CONECT      O      2 C1   C
CONECT      C      4 C4   C5   O    O3
CONECT      O3     2 C    C8
CONECT      C8     4 O3   C11  C7   H14
CONECT      C11    4 C8   O9   H15  H16
CONECT      O9     2 C11  H17
CONECT      C7     4 C4   C8   O6   H18
CONECT      O6     2 C7   H19
CONECT      O5     2 C4   H20
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O7
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 O8
CONECT      H13    1 O4
CONECT      H14    1 C8
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 O9
CONECT      H18    1 C7
CONECT      H19    1 O6
CONECT      H20    1 O5
END   
HET    9F3             42
HETSYN     9F3 Beta-2,1'-alpha-2',3-Difructofuranose anhydride
HETNAM     9F3 (2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymeth
HETNAM   2 9F3 yl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2
HETNAM   3 9F3 '-oxolane ]-3',4',7-triol
FORMUL      9F3    C12 H20 O10

RESIDUE   9F4     42
CONECT      F26    1 C23
CONECT      C23    3 F26  C22  C24
CONECT      C22    3 C23  N21  H22
CONECT      N21    2 C22  C20
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C20
CONECT      C20    3 N21  N25  C12
CONECT      C12    3 C20  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     4 C9   C15  C7   H8
CONECT      C15    4 C8   C16  C7   H15
CONECT      C16    3 C15  N18  O17
CONECT      N18    3 C16  O19  H18
CONECT      O19    2 N18  H19
CONECT      O17    1 C16
CONECT      C7     4 C8   C15  C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H18    1 N18
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H19    1 O19
END   
HET    9F4             42
HETNAM     9F4 (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-ox
HETNAM   2 9F4 idanyl-3-phenyl-cyclopropane-1-carboxamide
FORMUL      9F4    C20 H16 F1 N3 O2

RESIDUE   9F5     30
CONECT      C10    3 C09  O11  C18
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  H3
CONECT      O01    2 C02  H4
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  O05  C06  H5
CONECT      O05    2 C04  H6
CONECT      C06    3 C04  C07  C18
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      O11    2 C10  C12
CONECT      C12    3 C13  C17  O11
CONECT      C14    3 C13  C15  H10
CONECT      C16    3 C15  C17  H11
CONECT      C18    3 C10  C06  H12
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 O01
CONECT      H5     1 C04
CONECT      H6     1 O05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C18
END   
HET    9F5             30
HETSYN     9F5 3-Phenoxymandelic acid
HETNAM     9F5 (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid
FORMUL      9F5    C14 H12 O4

RESIDUE   9F6     28
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C8   C1
CONECT      C8     3 C2   C10  H2
CONECT      C10    3 C8   C9   H3
CONECT      C9     3 C10  C4   H4
CONECT      C4     3 C9   C1   H5
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O2   C6
CONECT      O2     1 C3
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C5   H7
CONECT      C5     3 C7   C12  C11
CONECT      C12    3 C5   N1   H8
CONECT      N1     2 C12  C14
CONECT      C14    3 N1   C13  H9
CONECT      C13    3 C14  C11  H10
CONECT      C11    3 C5   C13  H11
CONECT      H1     1 O1
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C11
END   
HET    9F6             28
HETNAM     9F6 (2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-on
HETNAM   2 9F6 e
FORMUL      9F6    C14 H11 N1 O2

RESIDUE   9F7     73
CONECT      C13    3 C12  C14  H55
CONECT      C18    3 N17  O19  O20
CONECT      C16    3 C15  C11  N24
CONECT      C15    3 C16  C14  H56
CONECT      C21    4 O20  H59  H60  H58
CONECT      C22    4 C23  C4   C26  H61
CONECT      C23    3 C22  N24  O25
CONECT      C11    3 C16  C12  C9
CONECT      C12    3 C13  C11  H54
CONECT      C27    4 C26  H65  H66  H67
CONECT      C33    3 C32  C35  H70
CONECT      C1     4 C2   N5   C6   H44
CONECT      C2     4 C1   C3   H45  H46
CONECT      C3     4 C2   C4   H48  H47
CONECT      C4     4 C22  C3   H50  H49
CONECT      N5     3 C1   C28  H51
CONECT      C6     3 C1   N7   N10
CONECT      N7     3 C6   C8   H52
CONECT      C8     3 N7   C9   H53
CONECT      C9     3 C11  C8   N10
CONECT      N10    2 C6   C9
CONECT      C14    3 C13  C15  N17
CONECT      N17    3 C18  C14  H57
CONECT      O19    1 C18
CONECT      O20    2 C18  C21
CONECT      N24    3 C16  C23  H62
CONECT      O25    1 C23
CONECT      C26    4 C22  C27  H63  H64
CONECT      C28    3 N5   C29  O34
CONECT      C29    3 C28  C30  H68
CONECT      C30    3 C29  C31  H69
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C33  C31  N38
CONECT      O34    1 C28
CONECT      C35    3 C33  C36  H71
CONECT      C36    3 C35  C37 CL43
CONECT      C37    3 C31  C36  H72
CONECT      N38    3 C32  C39  N42
CONECT      C39    3 N38  N40  H73
CONECT      N40    2 C39  N41
CONECT      N41    2 N40  N42
CONECT      N42    2 N38  N41
CONECT     CL43    1 C36
CONECT      H55    1 C13
CONECT      H56    1 C15
CONECT      H59    1 C21
CONECT      H60    1 C21
CONECT      H58    1 C21
CONECT      H61    1 C22
CONECT      H54    1 C12
CONECT      H65    1 C27
CONECT      H66    1 C27
CONECT      H67    1 C27
CONECT      H70    1 C33
CONECT      H44    1 C1
CONECT      H45    1 C2
CONECT      H46    1 C2
CONECT      H48    1 C3
CONECT      H47    1 C3
CONECT      H50    1 C4
CONECT      H49    1 C4
CONECT      H51    1 N5
CONECT      H52    1 N7
CONECT      H53    1 C8
CONECT      H57    1 N17
CONECT      H62    1 N24
CONECT      H63    1 C26
CONECT      H64    1 C26
CONECT      H68    1 C29
CONECT      H69    1 C30
CONECT      H71    1 C35
CONECT      H72    1 C37
CONECT      H73    1 C39
END   
HET    9F7             73
HETNAM     9F7 methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-y
HETNAM   2 9F7 l)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,
HETNAM   3 9F7 7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-
HETNAM   4 9F7 14-yl]carbamate
FORMUL      9F7    C29 H30 Cl1 N9 O4

RESIDUE   9F8     28
CONECT      C10    4 N09  C11  H1   H2
CONECT      C15    4 C02  H3   H4   H5
CONECT      C01    3 C02  N09  H6
CONECT      C02    3 C15  C01  C03
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C03  C07  H10
CONECT      N09    3 C10  C01  C04
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 O13
END   
HET    9F8             28
HETNAM     9F8 3-(3-methylindol-1-yl)propanoic acid
FORMUL      9F8    C12 H13 N1 O2

RESIDUE   9F9     55
CONECT      C01    4 O05 H011 H012 H013
CONECT      O05    2 C01  C06
CONECT      C06    3 O05  C07  C15
CONECT      C07    3 C06  C09  H07
CONECT      C09    3 C07  C11  H09
CONECT      C11    3 C09  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C06  C13  C16
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C20  H18
CONECT      C20    3 N18  C21  C39
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  N24  C36
CONECT      N24    3 C23  C25  C29
CONECT      C25    4 N24 H251 H252 H253
CONECT      C29    3 N24  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  C36
CONECT      C32    4 N31 H321 H322 H323
CONECT      C36    3 C23  N31  C37
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C20  C37  N40
CONECT      N40    3 C39  C41  C53
CONECT      C41    4 N40  C44 H411 H412
CONECT      C44    4 C41  C47 H441 H442
CONECT      C47    4 C44  C50 H471 H472
CONECT      C50    4 C47  C53 H501 H502
CONECT      C53    4 N40  C50 H531 H532
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H37    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H501    1 C50
CONECT     H502    1 C50
END   
HET    9F9             55
HETNAM     9F9 N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H
HETNAM   2 9F9 -benzimidazol-5-yl]-2-methoxybenzamide
FORMUL      9F9    C22 H26 N4 O3

RESIDUE   9FA     71
CONECT      C13    3 C6   C14  H48
CONECT      C18    3 C17  N26  N29
CONECT      C17    4 C18  C19  N43  H50
CONECT      C15    3 C14  O16  N43
CONECT      C19    4 C17  C31  H51  H52
CONECT      C20    3 C21  C25  C28
CONECT      C21    3 C20  C22  H53
CONECT      C22    3 C21  C23  H54
CONECT      C23    3 C22  C24  N36
CONECT      C24    3 C23  C25  H55
CONECT      C34    4 C33  C35  H62  H63
CONECT      C27    3 N26  C28  H57
CONECT      C33    4 C34  C32  C42  H61
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H44
CONECT      C3     3 C2   C4   H45
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H46
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H47
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H49
CONECT      O16    1 C15
CONECT      C25    3 C20  C24  N30
CONECT      N26    3 C18  C27  H56
CONECT      C28    3 C20  C27  N29
CONECT      N29    2 C18  C28
CONECT      N30    3 C25  C35  H58
CONECT      C31    3 C19  C32  H59
CONECT      C32    3 C33  C31  H60
CONECT      C35    3 C34  N30  O41
CONECT      N36    3 C23  C37  H64
CONECT      C37    3 N36  O38  O39
CONECT      O38    2 C37  C40
CONECT      O39    1 C37
CONECT      C40    4 O38  H65  H67  H66
CONECT      O41    1 C35
CONECT      C42    4 C33  H69  H70  H68
CONECT      N43    3 C17  C15  H71
CONECT      H48    1 C13
CONECT      H50    1 C17
CONECT      H51    1 C19
CONECT      H52    1 C19
CONECT      H53    1 C21
CONECT      H54    1 C22
CONECT      H55    1 C24
CONECT      H62    1 C34
CONECT      H63    1 C34
CONECT      H57    1 C27
CONECT      H61    1 C33
CONECT      H44    1 C2
CONECT      H45    1 C3
CONECT      H46    1 C5
CONECT      H47    1 C9
CONECT      H49    1 C14
CONECT      H56    1 N26
CONECT      H58    1 N30
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H64    1 N36
CONECT      H65    1 C40
CONECT      H67    1 C40
CONECT      H66    1 C40
CONECT      H69    1 C42
CONECT      H70    1 C42
CONECT      H68    1 C42
CONECT      H71    1 N43
END   
HET    9FA             71
HETNAM     9FA methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-
HETNAM   2 9FA 1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,
HETNAM   3 9FA 8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetr
HETNAM   4 9FA adecin-15-yl]carbamate
FORMUL      9FA    C29 H28 Cl1 N9 O4

RESIDUE   9FB     20
CONECT      C64    3 O16  C63  O1
CONECT      O16    1 C64
CONECT      C63    4 C64  C66  C65  H1
CONECT      C66    4 C63  C62  H2   H3
CONECT      C62    4 C66  C61  H4   H5
CONECT      C65    4 C63  C61  N13  H6
CONECT      C61    4 C62  C65  H7   H8
CONECT      N13    3 C65  H9   H10
CONECT      O1     2 C64  H12
CONECT      H1     1 C63
CONECT      H2     1 C66
CONECT      H3     1 C66
CONECT      H4     1 C62
CONECT      H5     1 C62
CONECT      H6     1 C65
CONECT      H7     1 C61
CONECT      H8     1 C61
CONECT      H9     1 N13
CONECT      H10    1 N13
CONECT      H12    1 O1
END   
HET    9FB             20
HETNAM     9FB (1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid
FORMUL      9FB    C6 H11 N1 O2

RESIDUE   9FC     51
CONECT      C7     3 C6   C1   C8
CONECT      C4     3 C5   N9   N11
CONECT      C5     3 C4   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C3     4 C14  H2   H3   H4
CONECT      C2     2 C5   N25
CONECT      C1     3 C7   O26  N27
CONECT      C8     3 C7   N9   N10
CONECT      N9     2 C4   C8
CONECT      N10    3 C8   C12  H5
CONECT      N11    3 C4   C18  H6
CONECT      C12    3 N10  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      C18    4 N11  C19  C23  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    4 C18  C22  N24  H20
CONECT      N24    3 C23  H21  H22
CONECT      N25    1 C2
CONECT      O26    1 C1
CONECT      N27    3 C1   H24  H25
CONECT      H1     1 C6
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 N10
CONECT      H6     1 N11
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 N24
CONECT      H22    1 N24
CONECT      H24    1 N27
CONECT      H25    1 N27
END   
HET    9FC             51
HETNAM     9FC 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-meth
HETNAM   2 9FC ylphenyl)amino]pyridine-3-carboxamide
FORMUL      9FC    C20 H24 N6 O1

RESIDUE   9FD     73
CONECT      C13    3 C6   C14  H48
CONECT      C18    4 C19  C20  N17  H51
CONECT      C15    3 C14  O16  N17
CONECT      C19    3 C18  N27  N30
CONECT      C20    4 C18  C32  H52  H53
CONECT      C21    3 C22  C26  C29
CONECT      C22    3 C21  C23  H54
CONECT      C23    3 C22  C24  H55
CONECT      C24    3 C23  C25  N37
CONECT      C34    4 C33  C35  C43  H64
CONECT      C33    4 C34  C32  H62  H63
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H44
CONECT      C3     3 C2   C4   H45
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H46
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H47
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H49
CONECT      O16    1 C15
CONECT      N17    3 C18  C15  H50
CONECT      C25    3 C24  C26  H56
CONECT      C26    3 C21  C25  N31
CONECT      N27    3 C19  C28  H57
CONECT      C28    3 N27  C29  H58
CONECT      C29    3 C21  C28  N30
CONECT      N30    2 C19  C29
CONECT      N31    3 C26  C36  H59
CONECT      C32    4 C20  C33  H61  H60
CONECT      C35    4 C34  C36  H65  H66
CONECT      C36    3 N31  C35  O42
CONECT      N37    3 C24  C38  H67
CONECT      C38    3 N37  O39  O40
CONECT      O39    2 C38  C41
CONECT      O40    1 C38
CONECT      C41    4 O39  H69  H68  H70
CONECT      O42    1 C36
CONECT      C43    4 C34  H73  H72  H71
CONECT      H48    1 C13
CONECT      H51    1 C18
CONECT      H52    1 C20
CONECT      H53    1 C20
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H64    1 C34
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H44    1 C2
CONECT      H45    1 C3
CONECT      H46    1 C5
CONECT      H47    1 C9
CONECT      H49    1 C14
CONECT      H50    1 N17
CONECT      H56    1 C25
CONECT      H57    1 N27
CONECT      H58    1 C28
CONECT      H59    1 N31
CONECT      H61    1 C32
CONECT      H60    1 C32
CONECT      H65    1 C35
CONECT      H66    1 C35
CONECT      H67    1 N37
CONECT      H69    1 C41
CONECT      H68    1 C41
CONECT      H70    1 C41
CONECT      H73    1 C43
CONECT      H72    1 C43
CONECT      H71    1 C43
END   
HET    9FD             73
HETNAM     9FD methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-y
HETNAM   2 9FD l)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7
HETNAM   3 9FD ,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotet
HETNAM   4 9FD radecin-15-yl]carbamate
FORMUL      9FD    C29 H30 Cl1 N9 O4

RESIDUE   9FE     18
CONECT      C13    3 C04  C12  H1
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H2
CONECT      C04    3 C13  C02  C05
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  BR   N09
CONECT      BR     1 C07
CONECT      N09    2 C07  N10
CONECT      N10    3 N09  C11  H4
CONECT      C11    3 C06  N10  C12
CONECT      C12    3 C13  C11  H5
CONECT      H1     1 C13
CONECT      H2     1 O03
CONECT      H3     1 C05
CONECT      H5     1 C12
CONECT      H4     1 N10
END   
HET    9FE             18
HETNAM     9FE 3-bromanyl-1~{H}-indazole-5-carboxylic acid
FORMUL      9FE    C8 H5 Br1 N2 O2

RESIDUE   9FF     18
CONECT      N1     3 C6   C7   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   C8   C9
CONECT      C8     3 C7   C1   H4
CONECT      C1     3 C6   C8   C2
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C9     3 C7   O1   H7
CONECT      O1     1 C9
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C9
END   
HET    9FF             18
HETNAM     9FF 1H-indole-2-carbaldehyde
FORMUL      9FF    C9 H7 N O

RESIDUE   9FG     25
CONECT      C12    2 N2   C2
CONECT      C11    3 C10  C6   F1
CONECT      C10    3 C11  C9   H1
CONECT      C9     3 C10  C8   O1
CONECT      N2     1 C12
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   H3
CONECT      N1     3 C1   C5   C2
CONECT      C1     4 N1   H4   H5   H6
CONECT      C5     3 N1   C6   C4
CONECT      C6     3 C11  C7   C5
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C12  N1   C3
CONECT      F1     1 C11
CONECT      O1     2 C9   H9
CONECT      H1     1 C10
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 O1
END   
HET    9FG             25
HETNAM     9FG 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carb
HETNAM   2 9FG onitrile
FORMUL      9FG    C12 H9 F1 N2 O1

RESIDUE   9FH     25
CONECT      C10    3 C09  N11  H1
CONECT      C15    4 C08  H2   H3   H4
CONECT      C01    3 C02  C06  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H9
CONECT      N07    3 C05  C08  N11
CONECT      C08    3 C15  N07  C09
CONECT      C09    3 C10  C08  C12
CONECT      N11    2 C10  N07
CONECT      C12    3 C09  O13  O14
CONECT      O13    2 C12  H10
CONECT      O14    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 O13
END   
HET    9FH             25
HETNAM     9FH 5-methyl-1-phenyl-pyrazole-4-carboxylic acid
FORMUL      9FH    C11 H10 N2 O2

RESIDUE   9FI     81
CONECT      C1     4 C5   C6   C10  C14
CONECT      O2     1 C22
CONECT      C3     4 C4   C8   C15  H1
CONECT      C4     4 C3   C2   H2   H3
CONECT      C5     4 C1   C11  H4   H5
CONECT      C6     4 C1   C12  H6   H7
CONECT      C8     4 C3   C9   H8   H9
CONECT      C9     4 C8   C7   H10  H11
CONECT      C10    3 C1   C16  C18
CONECT      C13    4 C2   N2   H12  H13
CONECT      C14    3 C1   C17  H14
CONECT      C15    4 C3   N4   H15  H16
CONECT      C16    3 C10  C17  C21
CONECT      C17    3 C14  C16  H17
CONECT      C18    3 C10  C23  H18
CONECT      C19    3 N1   N3   O1
CONECT      C20    4 C22  C24  N3   H19
CONECT      C22    3 O2   C20  N2
CONECT      C23    3 C18  C25  H20
CONECT      C24    4 C20  C26  H21  H22
CONECT      C25    3 C23  C21  H23
CONECT      C26    3 C24  C27  C28
CONECT      C27    3 C26  C29  C30
CONECT      C28    3 C26  N5   H24
CONECT      C29    3 C27  C31  N5
CONECT      C11    4 C5   N1   H25  H26
CONECT      C12    4 C6   N1   H27  H28
CONECT      C2     4 C4   C13  C7   H29
CONECT      C21    3 C16  C25  H30
CONECT      C30    3 C27  C32  H31
CONECT      C31    3 C29  C33  H32
CONECT      C32    3 C30  C33  H33
CONECT      C33    3 C31  C32  H34
CONECT      C7     4 C9   C2   H35  H36
CONECT      N1     3 C19  C11  C12
CONECT      N2     3 C13  C22  H37
CONECT      N3     3 C19  C20  H38
CONECT      N4     3 C15  H39  H40
CONECT      N5     3 C28  C29  H42
CONECT      O1     1 C19
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C28
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C2
CONECT      H30    1 C21
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 N2
CONECT      H38    1 N3
CONECT      H39    1 N4
CONECT      H40    1 N4
CONECT      H42    1 N5
END   
HET    9FI             81
HETNAM     9FI ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohex
HETNAM   2 9FI yl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-pr
HETNAM   3 9FI opan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
FORMUL      9FI    C33 H41 N5 O2

RESIDUE   9FJ     43
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C6
CONECT      O8     2 C7   H1
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   N3   H3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H4
CONECT      C1     3 C6   C2   N10
CONECT      N10    3 C1   C11  H5
CONECT      C11    4 N10  C12  H6   H7
CONECT      C12    4 C11  C17  C13  H8
CONECT      C17    3 C12  C18  C16
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  O22  C21
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  H11  H12  H13
CONECT      C21    3 C20  C16  H14
CONECT      C16    3 C17  C21  C15
CONECT      C15    4 C16  C14  H15  H16
CONECT      C14    4 C15  C13  H17  H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      H1     1 O8
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C2
CONECT      H5     1 N10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C21
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C13
END   
HET    9FJ             43
HETNAM     9FJ 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]m
HETNAM   2 9FJ ethyl}amino)pyridine-4-carboxylic acid
FORMUL      9FJ    C18 H20 N2 O3

RESIDUE   9FK     36
CONECT      O22    1 S21
CONECT      S21    4 O22  O23  N24  C19
CONECT      O23    1 S21
CONECT      N24    3 S21  HN1  HN2
CONECT      C19    3 S21  S20  C18
CONECT      S20    2 C19  C16
CONECT      C16    3 S20  C17  C14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      C14    3 C16  C15  N13
CONECT      C15    3 C14  N11  H15
CONECT      N11    3 C15  N12  C10
CONECT      N12    2 N11  N13
CONECT      N13    2 C14  N12
CONECT      C10    3 N11  C9   C3
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C4   H7
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C10  C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HN1    1 N24
CONECT      HN2    1 N24
END   
HET    9FK             36
HETNAM     9FK 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sul
HETNAM   2 9FK fonamide
FORMUL      9FK    C16 H12 N4 O2 S2

RESIDUE   9FL     23
CONECT      C9     4 C8A  C9A  H1   H2
CONECT      C8A    3 C9   C8   C4B
CONECT      C8     3 C8A  C7   H3
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4B  H7
CONECT      C4B    3 C8A  C5   C4A
CONECT      C4A    3 C4B  C9A  C4
CONECT      C9A    3 C9   C4A  C1
CONECT      C1     3 C9A  C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C4A  C3   H12
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
END   
HET    9FL             23
HETNAM     9FL 9H-fluorene
FORMUL      9FL    C13 H10

RESIDUE   9FM     65
CONECT      C4     3 C5   C3   N10
CONECT      C2     3 N1   C3   C7
CONECT      N1     2 C2   O9
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C4   C6   H2
CONECT      C3     3 C4   C2   N8
CONECT      C7     3 C2   C6   S12
CONECT      N8     2 C3   O9
CONECT      O9     2 N1   N8
CONECT      N10    3 C4   C11  H3
CONECT      C11    4 N10  H4   H5   H6
CONECT      S12    4 C7   N13  O24  O25
CONECT      N13    3 S12  C14  C27
CONECT      C14    4 N13  C15  H7   H8
CONECT      C15    3 C14  N16  O26
CONECT      N16    3 C15  C17  H9
CONECT      C17    4 N16  C18  H10  H11
CONECT      C18    4 C17  O19  H12  H13
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H14  H15
CONECT      C21    4 C20  O22  H16  H17
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C28  H18  H19
CONECT      O24    1 S12
CONECT      O25    1 S12
CONECT      O26    1 C15
CONECT      C27    4 N13  H20  H21  H22
CONECT      C28    4 C23  C29  H23  H24
CONECT      C29    4 C28  C30  H25  H26
CONECT      C30    4 C29  C31  H27  H28
CONECT      C31    4 C30  C32  H29  H30
CONECT      C32    4 C31  H31  H32  H33
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 N10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 N16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
END   
HET    9FM             65
HETNAM     9FM N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(m
HETNAM   2 9FM ethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinami
HETNAM   3 9FM de
FORMUL      9FM    C20 H33 N5 O6 S1

RESIDUE   9FN     29
CONECT      C13    3 C02  C14  C18
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C18  H2
CONECT      O01    1 C02
CONECT      C02    3 C13  O01  C03
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  CL   C08
CONECT      CL     1 C06
CONECT      C08    3 C06  C09  N10
CONECT      C09    3 C03  C08  H5
CONECT      N10    3 C08  O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      C14    3 C13  C15  H6
CONECT      C16    3 C15  C17  H7
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  O20  O21
CONECT      O20    2 C19  H8
CONECT      O21    1 C19
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 O20
END   
HET    9FN             29
HETNAM     9FN 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
FORMUL      9FN    C14 H8 Cl1 N1 O5

RESIDUE   9FO    143
CONECT      OAA    2 CAB  H1
CONECT      CAB    4 OAA  CAC  H2   H3
CONECT      CAC    4 CAB  OAD  H4   H5
CONECT      OAD    2 CAC  CAE
CONECT      CAE    4 OAD  CAF  H6   H7
CONECT      CAF    4 CAE  OAG  H8   H9
CONECT      OAG    2 CAF  CAH
CONECT      CAH    4 OAG  CAI  H10  H11
CONECT      CAI    4 CAH  OAJ  H12  H13
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  CAL  H14  H15
CONECT      CAL    4 CAK  OAM  H16  H17
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 OAM  CAO  H18  H19
CONECT      CAO    4 CAN  OAP  H20  H21
CONECT      OAP    2 CAO  CAQ
CONECT      CAQ    4 OAP  CAR  H22  H23
CONECT      CAR    4 CAQ  OAS  H24  H25
CONECT      OAS    2 CAR  CAT
CONECT      CAT    4 OAS  CAU  H26  H27
CONECT      CAU    4 CAT  OAV  H28  H29
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  CAX  H30  H31
CONECT      CAX    4 CAW  OAY  H32  H33
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  CBA  H34  H35
CONECT      CBA    4 CAZ  OBB  H36  H37
CONECT      OBB    2 CBA  CBC
CONECT      CBC    4 OBB  CBD  H38  H39
CONECT      CBD    4 CBC  OBE  H40  H41
CONECT      OBE    2 CBD  CBF
CONECT      CBF    4 OBE  CBG  H42  H43
CONECT      CBG    4 CBF  OBH  H44  H45
CONECT      OBH    2 CBG  CBI
CONECT      CBI    4 OBH  CBJ  H46  H47
CONECT      CBJ    4 CBI  OBK  H48  H49
CONECT      OBK    2 CBJ  CBL
CONECT      CBL    4 OBK  CBM  H50  H51
CONECT      CBM    4 CBL  OBN  H52  H53
CONECT      OBN    2 CBM  CBO
CONECT      CBO    4 OBN  CBP  H54  H55
CONECT      CBP    4 CBO  OBQ  H56  H57
CONECT      OBQ    2 CBP  CBR
CONECT      CBR    4 OBQ  CBS  H58  H59
CONECT      CBS    4 CBR  OBT  H60  H61
CONECT      OBT    2 CBS  CBU
CONECT      CBU    4 OBT  CBV  H62  H63
CONECT      CBV    4 CBU  OBW  H64  H65
CONECT      OBW    2 CBV  CBX
CONECT      CBX    4 OBW  CBY  H66  H67
CONECT      CBY    4 CBX  OBZ  H68  H69
CONECT      OBZ    2 CBY  CCA
CONECT      CCA    4 OBZ  CCB  H70  H71
CONECT      CCB    4 CCA  OCC  H72  H73
CONECT      OCC    2 CCB  CCD
CONECT      CCD    4 OCC  CCE  H74  H75
CONECT      CCE    4 CCD  OCF  H76  H77
CONECT      OCF    2 CCE  CCG
CONECT      CCG    4 OCF  CCH  H78  H79
CONECT      CCH    4 CCG  OCI  H80  H81
CONECT      OCI    2 CCH  H82
CONECT      H1     1 OAA
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAT
CONECT      H27    1 CAT
CONECT      H28    1 CAU
CONECT      H29    1 CAU
CONECT      H30    1 CAW
CONECT      H31    1 CAW
CONECT      H32    1 CAX
CONECT      H33    1 CAX
CONECT      H34    1 CAZ
CONECT      H35    1 CAZ
CONECT      H36    1 CBA
CONECT      H37    1 CBA
CONECT      H38    1 CBC
CONECT      H39    1 CBC
CONECT      H40    1 CBD
CONECT      H41    1 CBD
CONECT      H42    1 CBF
CONECT      H43    1 CBF
CONECT      H44    1 CBG
CONECT      H45    1 CBG
CONECT      H46    1 CBI
CONECT      H47    1 CBI
CONECT      H48    1 CBJ
CONECT      H49    1 CBJ
CONECT      H50    1 CBL
CONECT      H51    1 CBL
CONECT      H52    1 CBM
CONECT      H53    1 CBM
CONECT      H54    1 CBO
CONECT      H55    1 CBO
CONECT      H56    1 CBP
CONECT      H57    1 CBP
CONECT      H58    1 CBR
CONECT      H59    1 CBR
CONECT      H60    1 CBS
CONECT      H61    1 CBS
CONECT      H62    1 CBU
CONECT      H63    1 CBU
CONECT      H64    1 CBV
CONECT      H65    1 CBV
CONECT      H66    1 CBX
CONECT      H67    1 CBX
CONECT      H68    1 CBY
CONECT      H69    1 CBY
CONECT      H70    1 CCA
CONECT      H71    1 CCA
CONECT      H72    1 CCB
CONECT      H73    1 CCB
CONECT      H74    1 CCD
CONECT      H75    1 CCD
CONECT      H76    1 CCE
CONECT      H77    1 CCE
CONECT      H78    1 CCG
CONECT      H79    1 CCG
CONECT      H80    1 CCH
CONECT      H81    1 CCH
CONECT      H82    1 OCI
END   
HET    9FO            143
HETNAM     9FO 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-n
HETNAM   2 9FO onadecaoxanonapentacontane-1,59-diol
FORMUL      9FO    C40 H82 O21

RESIDUE   9FQ     28
CONECT      C1     4 C2   C7   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   C4   O10  H3
CONECT      C4     4 C3   C5   O11  H4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   O12  H6   H7
CONECT      C7     4 C1   C5   O13  H8
CONECT      O8     2 C1   S14
CONECT      O9     2 C2   H9
CONECT      O10    2 C3   H10
CONECT      O11    2 C4   H11
CONECT      O12    2 C6   H12
CONECT      O13    2 C7   S14
CONECT      S14    4 O8   O13  O15  O16
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 O9
CONECT      H10    1 O10
CONECT      H11    1 O11
CONECT      H12    1 O12
END   
HET    9FQ             28
HETNAM     9FQ (3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-7-(hydrox
HETNAM   2 9FQ ymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hex
HETNAM   3 9FQ ahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
FORMUL      9FQ    C7 H12 O8 S1

RESIDUE   9FR     62
CONECT      C10    3 C09  C11  O01
CONECT      C13    4 C11  H1   H2   H3
CONECT      C15    4 C20  C24  C14  C16
CONECT      C17    3 C14  C18  C23
CONECT      C20    3 C15  C22  C19
CONECT      C21    3 C19  O03  O04
CONECT      C22    4 C20  O03  H5   H6
CONECT      C24    4 C15  H7   H8   H9
CONECT      C01    4 C02  C06  C16  H10
CONECT      C02    4 C01  C03  O02  C25
CONECT      C03    4 C02  C04  H11  H12
CONECT      C04    4 C03  C05  H13  H14
CONECT      C05    4 C04  C06  C11  H15
CONECT      C06    4 C01  C05  C07  C08
CONECT      C07    4 C06  H16  H17  H18
CONECT      C08    4 C06  C09  H19  H4
CONECT      C09    4 C10  C08  H20  H33
CONECT      C11    4 C10  C13  C05  C12
CONECT      O01    1 C10
CONECT      C12    4 C11  H21  H22  H23
CONECT      O02    2 C02  C14
CONECT      C14    3 C15  C17  O02
CONECT      C16    4 C15  C01  H25  H26
CONECT      C18    3 C17  C19  O05
CONECT      C19    3 C20  C21  C18
CONECT      O03    2 C21  C22
CONECT      O04    1 C21
CONECT      O05    1 C18
CONECT      C23    4 C17  H27  H28  H29
CONECT      C25    4 C02  H30  H31  H32
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C09
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H4     1 C08
CONECT      H33    1 C09
END   
HET    9FR             62
HETSYN     9FR Preandiloid B
HETNAM     9FR (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,
HETNAM   2 9FR 8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3
HETNAM   3 9FR ,4-j]xanthene-3,4,10(1H,6aH)-trione
FORMUL      9FR    C25 H32 O5

RESIDUE   9FS     53
CONECT      C14    3 C9   N13  H1
CONECT      C5     3 C6   N4   C20
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  C12  C16
CONECT      C7     3 C6   C9   N8
CONECT      C9     3 C14  C7   C10
CONECT      C10    3 C11  C9   H3
CONECT      C12    3 C11  N13  N15
CONECT      C3     4 C2   H4   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   N4   H10
CONECT      N4     3 C5   C2   N8
CONECT      N8     2 C7   N4
CONECT      N13    2 C14  C12
CONECT      N15    3 C12  H11  H12
CONECT      C16    4 C11  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    4 C5   C21  C22  H13
CONECT      C21    4 C20  C22  C25  H14
CONECT      C22    4 C20  C21  C23  H15
CONECT      C23    4 C22  N24  H16  H17
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 C21  N24  H19  H20
CONECT      C26    4 N24  C27  C29  H21
CONECT      C27    4 C26  O28  H22  H23
CONECT      O28    2 C27  C29
CONECT      C29    4 C26  O28  H24  H25
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 N15
CONECT      H12    1 N15
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    9FS             53
HETNAM     9FS 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hex
HETNAM   2 9FS an-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluorom
HETNAM   3 9FS ethyl)pyridin-2-amine
FORMUL      9FS    C20 H24 F3 N5 O1

RESIDUE   9FT     29
CONECT      C2     3 C1   N1   O1
CONECT      C3     3 C4   N1   O2
CONECT      C5     4 C1   C4   H1   H2
CONECT      C6     3 C7   C11  C4
CONECT      C7     3 C6   C8   H3
CONECT      C9     3 C10  C8   O3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C6   C10  H5
CONECT      C1     4 C2   C5   H6   H7
CONECT      C12    4 O3   H8   H9   H10
CONECT      C4     4 C3   C5   C6   H11
CONECT      C8     3 C7   C9   H12
CONECT      N1     3 C2   C3   H13
CONECT      O1     1 C2
CONECT      O2     1 C3
CONECT      O3     2 C9   C12
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C4
CONECT      H12    1 C8
CONECT      H13    1 N1
END   
HET    9FT             29
HETNAM     9FT (3R)-3-(4-methoxyphenyl)piperidine-2,6-dione
FORMUL      9FT    C12 H13 N1 O3

RESIDUE   9FU     60
CONECT      C10    3 C09  C11  O01
CONECT      C13    4 C11  H1   H2   H3
CONECT      C15    4 C20  C24  C14  C16
CONECT      C17    3 C14  C18  C23
CONECT      C20    3 C15  C22  C19
CONECT      C21    3 C19  O03  O04
CONECT      C22    4 C20  O03  H5   H6
CONECT      C24    4 C15  H7   H8   H9
CONECT      C01    4 C02  C06  C07  C08
CONECT      C02    4 C01  C03  C11  H10
CONECT      C03    4 C02  C04  H11  H12
CONECT      C04    4 C03  C05  H13  H14
CONECT      C05    4 C04  C06  O02  C25
CONECT      C06    4 C01  C05  C16  H4
CONECT      C07    4 C01  H15  H16  H17
CONECT      C08    3 C01  C09  H18
CONECT      C09    3 C10  C08  H19
CONECT      C11    4 C10  C13  C02  C12
CONECT      O01    1 C10
CONECT      C12    4 C11  H20  H21  H22
CONECT      O02    2 C05  C14
CONECT      C14    3 C15  C17  O02
CONECT      C16    4 C15  C06  H24  H23
CONECT      C18    3 C17  C19  O05
CONECT      C19    3 C20  C21  C18
CONECT      O03    2 C21  C22
CONECT      O04    1 C21
CONECT      O05    1 C18
CONECT      C23    4 C17  H25  H26  H27
CONECT      C25    4 C05  H28  H29  H30
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H24    1 C16
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H4     1 C06
CONECT      H23    1 C16
END   
HET    9FU             60
HETSYN     9FU Preandiloid C
HETNAM     9FU (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,
HETNAM   2 9FU 8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]x
HETNAM   3 9FU anthene-3,4,10(1H,6aH)-trione
FORMUL      9FU    C25 H30 O5

RESIDUE   9FV     55
CONECT      C14    3 C9   N13  H1
CONECT      C5     3 C6   N4   C20
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  C12  C16
CONECT      C7     3 C6   C9   N8
CONECT      C9     3 C14  C7   C10
CONECT      C10    3 C11  C9   H3
CONECT      C12    3 C11  N13  N15
CONECT      C3     4 C2   H4   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C3   C1   N4   H10
CONECT      N4     3 C5   C2   N8
CONECT      N8     2 C7   N4
CONECT      N13    2 C14  C12
CONECT      N15    3 C12  H11  H12
CONECT      C16    4 C11  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    4 C5   C21  C25  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N23  H16  H17
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H19  H20
CONECT      C25    4 C20  C24  H21  H22
CONECT      C26    4 N23  C27  C29  H23
CONECT      C27    4 C26  O28  H24  H25
CONECT      O28    2 C27  C29
CONECT      C29    4 C26  O28  H26  H27
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 N15
CONECT      H12    1 N15
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    9FV             55
HETNAM     9FV 5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H
HETNAM   2 9FV -pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
FORMUL      9FV    C20 H26 F3 N5 O1

RESIDUE   9FW     45
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   C7   H2
CONECT      C1     3 C2   N    H3
CONECT      C7     3 C6   C16  N2
CONECT      C8     4 N2   H4   H5   H6
CONECT      C9     3 C10  O2   N2
CONECT      C2     3 C1   C3   H7
CONECT      C10    3 C9   C11  C15
CONECT      C3     3 C2   C18  N1
CONECT      C4     3 C5   N1   C17
CONECT      C11    3 C10  C16  N3
CONECT      C13    4 C12  H8   H9   H10
CONECT      C16    3 C7   C11  C17
CONECT      N4     1 C19
CONECT      C19    2 N4   C18
CONECT      C18    3 C3   C19  C
CONECT      C      3 C18  CL   N
CONECT      CL     1 C
CONECT      N      2 C1   C
CONECT      N1     3 C3   C4   H11
CONECT      C17    3 C4   C16  H12
CONECT      N3     3 C11  C12  H13
CONECT      C12    4 C13  N3   C14  H14
CONECT      C14    4 C12  O    H15  H16
CONECT      O      2 C14  C15
CONECT      C15    3 C10  O    O1
CONECT      O1     1 C15
CONECT      O2     1 C9
CONECT      N2     3 C7   C8   C9
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C2
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 N1
CONECT      H12    1 C17
CONECT      H13    1 N3
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
END   
HET    9FW             45
HETNAM     9FW 2-chloranyl-4-[[(2S)-2,7-dimethyl-5,6-bis(oxidanylidene
HETNAM   2 9FW )-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]am
HETNAM   3 9FW ino]pyridine-3-carbonitrile
FORMUL      9FW    C20 H16 Cl N5 O3

RESIDUE   9FX     35
CONECT      C4     3 N1   N2   S1
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C6   O1   S1
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  C12  C16
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   O1
CONECT      C9     3 C8   N3   H4
CONECT      C10    3 C11  N4   O2
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C14  C12  F1
CONECT      N1     2 C4   C1
CONECT      N2     2 C4   C3
CONECT      C3     3 N2   C2   H6
CONECT      N3     2 C9   N4
CONECT      C1     3 N1   C2   H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  H9
CONECT      C2     3 C3   C1   H10
CONECT      F1     1 C13
CONECT      N4     3 C10  N3   H11
CONECT      O1     2 C5   C8
CONECT      O2     1 C10
CONECT      S1     2 C4   C5
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C2
CONECT      H11    1 N4
END   
HET    9FX             35
HETNAM     9FX 3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-y
HETNAM   2 9FX l}methylidene]benzohydrazide
FORMUL      9FX    C16 H11 F1 N4 O2 S1

RESIDUE   9FZ     28
CONECT      C7     3 C8   C9   N6
CONECT      C2     4 C1   N4   H1   H2
CONECT      N      3 CA   H3   H4
CONECT      CA     4 N    C    CB   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   C1   H8   H9
CONECT      C1     4 C2   CB   H10  H11
CONECT      C8     3 C7   N4   H12
CONECT      C9     4 C7   H13  H14  H15
CONECT      N4     3 C2   C8   N5
CONECT      N5     2 N4   N6
CONECT      N6     2 C7   N5
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    9FZ             28
HETNAM     9FZ (2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentano
HETNAM   2 9FZ ic acid
FORMUL      9FZ    C8 H14 N4 O2

RESIDUE   9G0     26
CONECT      N1     3 CB2  H1   H2
CONECT      CB2    3 N1   CB3  CB1
CONECT      CB3    3 CB2  CB4  H3
CONECT      CB4    3 CB3  CB5  H4
CONECT      CB5    3 CB4  CB6  H5
CONECT      CB6    3 CB5  CB1  H6
CONECT      CB1    3 CB2  CB6  CA1
CONECT      CA1    3 CB1  CA6  CA2
CONECT      CA6    3 CA1  CA5  H7
CONECT      CA5    3 CA6  CA4  H8
CONECT      CA4    3 CA5  CA3  H9
CONECT      CA3    3 CA4  OA3  CA2
CONECT      OA3    2 CA3  H10
CONECT      CA2    3 CA1  CA3  OA2
CONECT      OA2    2 CA2  H11
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 CB3
CONECT      H4     1 CB4
CONECT      H5     1 CB5
CONECT      H6     1 CB6
CONECT      H7     1 CA6
CONECT      H8     1 CA5
CONECT      H9     1 CA4
CONECT      H10    1 OA3
CONECT      H11    1 OA2
END   
HET    9G0             26
HETNAM     9G0 2'-amino[1,1'-biphenyl]-2,3-diol
FORMUL      9G0    C12 H11 N1 O2

RESIDUE   9G1    112
CONECT      C13    3 C12  O14  O15
CONECT      C17    4 C16  C18  H1   H2
CONECT      C21    4 C22  P10  H3   H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C26    4 C63  N06  O27  H7
CONECT      C28    4 C29  C61  O27  H8
CONECT      C02    3 C04  N01  O03
CONECT      C04    4 C02  C05  C09  H9
CONECT      C05    4 C04  N06  H10  H11
CONECT      C07    4 C08  N06  H12  H13
CONECT      C08    4 C07  C09  H14  H15
CONECT      C09    4 C04  C08  P10  H16
CONECT      C11    4 C12  P10  H17  H18
CONECT      C12    4 C13  C11  H19  H20
CONECT      C16    4 C17  P10  H21  H22
CONECT      C18    3 C17  O19  O20
CONECT      C23    3 C22  O24  O25
CONECT      C29    4 C28  O30  H23  H24
CONECT      C39    4 C40  O38  H25  H26
CONECT      C40    4 C39  C49  O41  H27
CONECT      C42    4 C43  N51  O41  H28
CONECT      C43    4 C42  C49  O44  H29
CONECT      C49    4 C40  C43  O50  H30
CONECT      C52    3 N51  N53  H31
CONECT      C54    3 C55  C60  N53
CONECT      C55    3 C54  N56  N57
CONECT      C58    3 N57  N59  H32
CONECT      C60    3 C54  N51  N59
CONECT      C61    4 C28  C63  O62  H33
CONECT      C63    4 C26  C61  O64  H34
CONECT      N01    3 C02  H35  H36
CONECT      N06    3 C26  C05  C07
CONECT      N51    3 C42  C52  C60
CONECT      N53    2 C52  C54
CONECT      N56    3 C55  H38  H39
CONECT      N57    2 C55  C58
CONECT      N59    2 C58  C60
CONECT      O03    1 C02
CONECT      O14    2 C13  H40
CONECT      O15    1 C13
CONECT      O19    1 C18
CONECT      O20    2 C18  H41
CONECT      O24    2 C23  H42
CONECT      O25    1 C23
CONECT      O27    2 C26  C28
CONECT      O30    2 C29  P31
CONECT      O32    1 P31
CONECT      O33    2 P31  H43
CONECT      O34    2 P31  P35
CONECT      O36    1 P35
CONECT      O37    2 P35  H44
CONECT      O38    2 C39  P35
CONECT      O41    2 C40  C42
CONECT      O44    2 C43  P45
CONECT      O46    2 P45  H45
CONECT      O47    1 P45
CONECT      O48    2 P45  H46
CONECT      O50    2 C49  H47
CONECT      O62    2 C61  H48
CONECT      O64    2 C63  H49
CONECT      P10    4 C21  C09  C11  C16
CONECT      P31    4 O30  O32  O33  O34
CONECT      P35    4 O34  O36  O37  O38
CONECT      P45    4 O44  O46  O47  O48
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C42
CONECT      H29    1 C43
CONECT      H30    1 C49
CONECT      H31    1 C52
CONECT      H32    1 C58
CONECT      H33    1 C61
CONECT      H34    1 C63
CONECT      H35    1 N01
CONECT      H36    1 N01
CONECT      H38    1 N56
CONECT      H39    1 N56
CONECT      H40    1 O14
CONECT      H41    1 O20
CONECT      H42    1 O24
xxCONECT      H43    1 O33
xxCONECT      H44    1 O37
xxCONECT      H45    1 O46
xxCONECT      H46    1 O48
CONECT      H47    1 O50
CONECT      H48    1 O62
CONECT      H49    1 O64
END   
HET    9G1            112
HETNAM     9G1 [(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5
HETNAM   2 9G1 -[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-
HETNAM   3 9G1 oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-ph
HETNAM   4 9G1 osphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxi
HETNAM   5 9G1 danyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxop
HETNAM   6 9G1 ropyl)phosphanium
FORMUL      9G1    C30 H48 N7 O23 P4 1+

RESIDUE   9G2     31
CONECT      C2     4 C1   N4   H1   H2
CONECT      C9     4 C10  C7   H3   H4
CONECT      C8     3 C7   N4   H5
CONECT      N6     2 C7   N5
CONECT      N      3 CA   H6   H7
CONECT      CA     4 N    C    CB   H9
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   C1   H11  H12
CONECT      C1     4 C2   CB   H13  H14
CONECT      C10    4 C9   H15  H16  H17
CONECT      C7     3 C9   C8   N6
CONECT      N4     3 C2   C8   N5
CONECT      N5     2 N6   N4
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 CA
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    9G2             31
HETNAM     9G2 (2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoi
HETNAM   2 9G2 c acid
FORMUL      9G2    C9 H16 N4 O2

RESIDUE   9G3     40
CONECT      C1     3 C2   C6   F12
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H2
CONECT      C8     3 N7   N9   H3
CONECT      C10    3 C5   N9   O11
CONECT      C14    4 C15  N9   H4   H5
CONECT      C15    3 C14  C16  O18
CONECT      C16    4 C15  C17  H6   H7
CONECT      C17    4 C16  C23  N19  H8
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C23    4 C17  C22  H15  H16
CONECT      N7     2 C4   C8
CONECT      N9     3 C8   C10  C14
CONECT      O11    1 C10
CONECT      F12    1 C1
CONECT      CL1    1 C2
CONECT      O18    1 C15
CONECT      N19    3 C17  C20  H17
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 N19
END   
HET    9G3             40
HETNAM     9G3 7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propy
HETNAM   2 9G3 l}quinazolin-4(3H)-one
FORMUL      9G3    C16 H17 Cl1 F1 N3 O2

RESIDUE   9G4     46
CONECT      CL     1 C17
CONECT      C17    3 CL   C16  C18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C14    3 C15  C19  O3
CONECT      O3     2 C14  C11
CONECT      C11    3 O3   C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  O1   N1
CONECT      O1     1 C9
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  N3   O2
CONECT      N3     3 C13 H31N H32N
CONECT      O2     1 C13
CONECT      N2     2 C12  N1
CONECT      N1     3 C9   N2   C6
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C3     3 C4   C8   C2
CONECT      C2     4 C3   N   H21C H22C
CONECT      N      3 C2   C1   H
CONECT      C1     3 N    O    C
CONECT      O      1 C1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H10    1 C10
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    9G4             46
HETNAM     9G4 1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6
HETNAM   2 9G4 -oxo-1,6-dihydropyridazine-3-carboxamide
FORMUL      9G4    C20 H17 Cl1 N4 O4

RESIDUE   9G5     57
CONECT      N1     3 C4   C6   C3
CONECT      C4     4 N1   C5   H1   H2
CONECT      C5     4 C4   N    H3   H4
CONECT      C6     3 N1   C7   O
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C14  O1   C11
CONECT      C15    3 C16  C14  H7
CONECT      C17    3 C18  C16  H8
CONECT      C20    3 C21  N2   C19
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C23  C19  H11
CONECT      O2     1 C25
CONECT      C25    3 O2   N2   C18
CONECT      N2     3 C20  C25  H12
CONECT      C23    3 C22  C24  CL
CONECT      CL     1 C23
CONECT      C19    3 C20  C24  C18
CONECT      C18    3 C17  C25  C19
CONECT      C16    3 C15  C17  O1
CONECT      C14    3 C13  C15  H13
CONECT      O1     2 C13  C16
CONECT      C11    3 C10  C13  C12
CONECT      C9     3 C8   C10  H14
CONECT      C12    3 C7   C11  H15
CONECT      O      1 C6
CONECT      C3     4 N1   C2   H16  H17
CONECT      C2     4 C3   C1   H18  H19
CONECT      C1     4 C2   N    H20  H21
CONECT      N      3 C5   C1   C
CONECT      C      4 N    H23  H24  H25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 N2
CONECT      H13    1 C14
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    9G5             57
HETNAM     9G5 (3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-
HETNAM   2 9G5 yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-
HETNAM   3 9G5 2-one
FORMUL      9G5    C26 H24 Cl1 N3 O3

RESIDUE   9G6     54
CONECT      C12    4 C13  N11  H1   H2
CONECT      C13    4 C12  O14  H3   H4
CONECT      C15    4 O14  C16  H5   H6
CONECT      C19    4 C18  N20  H7   H8
CONECT      N22    2 C23  C21
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  C29  S25
CONECT      C27    3 C26  C28  H9
CONECT      C29    3 C24  C28  H10
CONECT      C31    4 O30  H11  H12  H13
CONECT      C1     3 C2   C6   O30
CONECT      C2     3 C1   C3   O17
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H15
CONECT      C7     3 C4   N8   N11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  H16
CONECT      N10    2 C5   C9
CONECT      N11    3 C12  C7   C16
CONECT      O14    2 C13  C15
CONECT      C16    4 C15  N11  H17  H18
CONECT      O17    2 C2   C18
CONECT      C18    4 C19  O17  H19  H20
CONECT      N20    3 C19  C21  H21
CONECT      C21    3 N22  N20  S25
CONECT      S25    2 C24  C21
CONECT      C26    3 C23  C27  H22
CONECT      C28    3 C27  C29  H23
CONECT      O30    2 C31  C1
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C27
CONECT      H10    1 C29
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C3
CONECT      H15    1 C6
CONECT      H16    1 C9
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 N20
CONECT      H22    1 C26
CONECT      H23    1 C28
END   
HET    9G6             54
HETNAM     9G6 N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyeth
HETNAM   2 9G6 yl]-1,3-benzothiazol-2-amine
FORMUL      9G6    C22 H23 N5 O3 S1

RESIDUE   9G7     84
CONECT      C10    3 C09  F11  C12
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C09  C14  C16
CONECT      C20    4 C19  N21  H2   H3
CONECT      C22    3 N21  O23  O24
CONECT      C26    4 C28  C16  C32  H4
CONECT      C28    4 C26  C29  H5   H6
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    4 C01  C03  H10  H11
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C03  C07  H15
CONECT      C09    3 C10  C15  C07
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H16
CONECT      C14    3 C13  C15  H17
CONECT      C16    4 C15  C26  O17  C18
CONECT      O17    2 C16  H18
CONECT      C18    4 C16  C19  H19  H20
CONECT      C19    4 C20  C18  H21  H22
CONECT      N21    3 C20  C22  H23
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  H24  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  N31  H29  H30
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 C26  N31  H31  H32
CONECT      C33    3 N31  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  H33  H34
CONECT      C36    4 C35  C37  C41  H35
CONECT      C37    4 C36  C38  H36  H37
CONECT      C38    4 C37  N39  H38  H39
CONECT      N39    3 C38  C40  H40
CONECT      C40    4 N39  C41  H42  H43
CONECT      C41    4 C36  C40  H44  H45
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 O17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 N21
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C37
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C38
CONECT      H40    1 N39
CONECT      H42    1 C40
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C41
END   
HET    9G7             84
HETNAM     9G7 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-
HETNAM   2 9G7 4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3
HETNAM   3 9G7 -yl}butyl]carbamate
FORMUL      9G7    C32 H44 F1 N3 O4

RESIDUE   9G9     46
CONECT      O1     2 C17  C23
CONECT      O2     2 C18  C24
CONECT      O3     2 C19  C23
CONECT      O4     2 C20  C24
CONECT      C5     4 C6   C7   C9   H1
CONECT      C6     4 C5   C8   C10  H2
CONECT      C7     4 C5   C11  H3   H4
CONECT      C8     4 C6   C12  H5   H6
CONECT      C9     4 C5   H7   H8   H9
CONECT      C10    4 C6   H10  H11  H12
CONECT      C11    3 C7   C13  C15
CONECT      C12    3 C8   C14  C16
CONECT      C13    3 C11  C17  H13
CONECT      C14    3 C12  C18  H14
CONECT      C15    3 C11  C21  H15
CONECT      C16    3 C12  C22  H16
CONECT      C17    3 O1   C13  C19
CONECT      C18    3 O2   C14  C20
CONECT      C19    3 O3   C17  C21
CONECT      C20    3 O4   C18  C22
CONECT      C21    3 C15  C19  H17
CONECT      C22    3 C16  C20  H18
CONECT      C23    4 O1   O3   H19  H21
CONECT      C24    4 O2   O4   H20  H22
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C24
END   
HET    9G9             46
HETSYN     9G9 Machilin A
HETNAM     9G9 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-be
HETNAM   2 9G9 nzodioxole)
FORMUL      9G9    C20 H22 O4

RESIDUE   9GA     57
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N5   H1
CONECT      C7     3 C15  N5   N8
CONECT      C10    3 C17  C9   C11
CONECT      N12    2 C11  N13
CONECT      C15    3 C7   C14  C16
CONECT      C17    3 C10  O18  N19
CONECT      C20    4 C22  N19  C33  H2
CONECT      C22    3 C20  C23  C32
CONECT      C24    3 C23  C25  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 N3   C1   N6
CONECT      N5     3 C4   C7   N6
CONECT      N6     2 C2   N5
CONECT      N8     2 C7   C9
CONECT      C9     3 C10  N8   N13
CONECT      C11    3 C10  N12  H7
CONECT      N13    3 N12  C9   C14
CONECT      C14    3 C15  N13  H8
CONECT      C16    4 C15  H9   H10  H11
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H12
CONECT      C23    3 C22  C24  H13
CONECT      C25    3 C24  O26  C31
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      C31    3 C25  C32  H14
CONECT      C32    3 C22  C31  H15
CONECT      C33    4 C20  C34  C35  O36
CONECT      C34    4 C33  H16  H17  H18
CONECT      C35    4 C33  H19  H20  H21
CONECT      O36    2 C33  H22
CONECT      H1     1 C4
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N19
CONECT      H13    1 C23
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 O36
END   
HET    9GA             57
HETNAM     9GA N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)pheny
HETNAM   2 9GA l]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)py
HETNAM   3 9GA razolo[1,5-a]pyrimidine-3-carboxamide
FORMUL      9GA    C22 H22 F3 N7 O3

RESIDUE   9GB     27
CONECT      C2     3 C1   C3   H1
CONECT      C4     4 C3   H2   H3   H4
CONECT      C5     4 C6   C3   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      O3A    1 PA
CONECT      PA     4 O3A  O1A  O2A  O1
CONECT      O1A    2 PA   H9
CONECT      O2A    2 PA   H10
CONECT      O1     2 PA   C1
CONECT      C1     4 C2   O1   H11  H12
CONECT      C3     3 C2   C4   C5
CONECT      C7     4 C6   H13  H14  H15
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
xxCONECT      H9     1 O1A
xxCONECT      H10    1 O2A
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
END   
HET    9GB             27
HETNAM     9GB [(~{E})-3-methylhex-2-enyl] dihydrogen phosphate
FORMUL      9GB    C7 H15 O4 P1

RESIDUE   9GC     56
CONECT      C1     4 O6   H1   H2   H3
CONECT      C2     3 C3   O6   N1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C7   C5   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  O4
CONECT      C11    3 C10  O1   N2
CONECT      C12    4 C13  N2   H7   H8
CONECT      C13    3 C12  O2   O3
CONECT      C14    3 C15  O5   C19
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  C27
CONECT      C18    3 C17  C19  H11
CONECT      C20    3 C21  C25  C27
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C24    3 C25  C23  H14
CONECT      C25    3 C20  C24  H15
CONECT      O6     2 C1   C2
CONECT      C5     3 C4   C6   O5
CONECT      C10    3 C9   C11  N1
CONECT      N1     2 C2   C10
CONECT      O1     1 C11
CONECT      N2     3 C11  C12  H16
CONECT      O2     1 C13
CONECT      O3     2 C13  H17
CONECT      O4     2 C9   H18
CONECT      O5     2 C14  C5
CONECT      C19    3 C14  C18  H19
CONECT      C27    4 C17  C20  H20  H21
CONECT      C23    3 C22  C24  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 N2
CONECT      H17    1 O3
CONECT      H18    1 O4
CONECT      H19    1 C19
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C23
END   
HET    9GC             56
HETNAM     9GC 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]iso
HETNAM   2 9GC quinolin-3-yl]carbonylamino]ethanoic acid
FORMUL      9GC    C26 H22 N2 O6

RESIDUE   9GD     84
CONECT      CAK    4 CAL  CAJ  H1   H2
CONECT      CAL    4 CAK  NAM  H3   H4
CONECT      NAM    3 CAL  CAN  H5
CONECT      CAN    4 NAM  CAO  H7   H8
CONECT      CAO    4 CAN  CAJ  H9   H10
CONECT      CAJ    4 CAK  CAO  CAI  H11
CONECT      CAI    4 CAJ  NAH  H12  H13
CONECT      NAH    3 CAI  CAA  SAP
CONECT      CAA    4 NAH  CAB  H14  H15
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H16
CONECT      CAD    3 CAC  NBP  CAE
CONECT      NBP    3 CAD  H17  H18
CONECT      CAE    3 CAD  CBQ  CAF
CONECT      CBQ    3 CAE  OBS  OBR
CONECT      OBS    1 CBQ
CONECT      OBR    2 CBQ  H19
CONECT      CAF    3 CAE  CAG  H20
CONECT      CAG    3 CAB  CAF  H21
CONECT      SAP    4 NAH  OAQ  OAR  CAS
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAS    3 SAP  CAX  CAT
CONECT      CAX    3 CAS  CAW  H22
CONECT      CAW    3 CAX  CAV  H23
CONECT      CAT    3 CAS  CAU  H24
CONECT      CAU    3 CAT  CAV  H25
CONECT      CAV    3 CAW  CAU  SAY
CONECT      SAY    4 CAV  OAZ  OBA  NBB
CONECT      OAZ    1 SAY
CONECT      OBA    1 SAY
CONECT      NBB    3 SAY  CBE  CBC
CONECT      CBE    4 NBB  CBF  CBI  H26
CONECT      CBF    4 CBE  CBG  H27  H28
CONECT      CBG    4 CBF  CBH  H29  H30
CONECT      CBH    4 CBG  CBI  H31  H32
CONECT      CBI    4 CBE  CBH  H33  H34
CONECT      CBC    4 NBB  CBD  H35  H36
CONECT      CBD    3 CBC  CBJ  CBN
CONECT      CBJ    3 CBD  CBK  H37
CONECT      CBK    3 CBJ  CBL  H38
CONECT      CBL    3 CBK  CL   CBM
CONECT      CL     1 CBL
CONECT      CBM    3 CBL  CBN  H39
CONECT      CBN    3 CBD  CBM  H40
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 NAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAC
CONECT      H17    1 NBP
CONECT      H18    1 NBP
CONECT      H19    1 OBR
CONECT      H20    1 CAF
CONECT      H21    1 CAG
CONECT      H22    1 CAX
CONECT      H23    1 CAW
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CBE
CONECT      H27    1 CBF
CONECT      H28    1 CBF
CONECT      H29    1 CBG
CONECT      H30    1 CBG
CONECT      H31    1 CBH
CONECT      H32    1 CBH
CONECT      H33    1 CBI
CONECT      H34    1 CBI
CONECT      H35    1 CBC
CONECT      H36    1 CBC
CONECT      H37    1 CBJ
CONECT      H38    1 CBK
CONECT      H39    1 CBM
CONECT      H40    1 CBN
END   
HET    9GD             84
HETNAM     9GD 2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sul
HETNAM   2 9GD famoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]meth
HETNAM   3 9GD yl]benzoic acid
FORMUL      9GD    C32 H39 Cl1 N4 O6 S2

RESIDUE   9GE     45
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     3 C    C04  H1
CONECT      C04    3 CA   C05  H2
CONECT      C05    4 C04  C06  H3   H4
CONECT      C06    4 C05  H5   H6   C1
CONECT      O1     2 C    H8
CONECT      H1     1 CA
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H8     1 O1
CONECT      C1     4 C06  C2   H7   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     4 C3   C5   H14  H15
CONECT      C5     4 C4   C6   H16  H17
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C6   C8   H20  H21
CONECT      C8     4 C7   C9   C10  H22
CONECT      C9     4 C8   H23  H24  H25
CONECT      C10    4 C8   H26  H27  H28
CONECT      H7     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C10
CONECT      H27    1 C10
CONECT      H28    1 C10
END   
HET    9GE             45
HETNAM     9GE (~{E})-13-methyltetradec-2-enoic acid
FORMUL      9GE    C15 H28 O2

RESIDUE   9GF     67
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  H4   H5
CONECT      CAC    4 CAB  CAD  H6   H7
CONECT      CAD    4 CAC  CAE  H8   H9
CONECT      CAE    4 CAD  CAF  H10  H11
CONECT      CAF    4 CAE  CAG  H12  H13
CONECT      CAG    4 CAF  CAH  CAI  CAJ
CONECT      CAH    4 CAG  H14  H15  H16
CONECT      CAI    4 CAG  H17  H18  H19
CONECT      CAJ    3 CAG  CAK  CBA
CONECT      CAK    3 CAJ  CAL  H20
CONECT      CAL    3 CAK  CAM  H21
CONECT      CAM    3 CAL  CAN  CAY
CONECT      CAN    4 CAM  CAO  CAT  H22
CONECT      CAO    4 CAN  CAP  H23  H24
CONECT      CAP    4 CAO  CAR  OAQ  H25
CONECT      CAR    4 CAP  CAS  H26  H27
CONECT      CAS    4 CAR  CAT  H28  H29
CONECT      CAT    4 CAN  CAS  CAU  H30
CONECT      CAU    4 CAT  CAV  H31  H32
CONECT      CAV    4 CAU  CAW  H33  H34
CONECT      CAW    4 CAV  OAX  H35  H36
CONECT      CAY    3 CAM  CBA  OAZ
CONECT      CBA    3 CAJ  CAY  H37
CONECT      OAQ    2 CAP  H38
CONECT      OAX    2 CAW  H39
CONECT      OAZ    2 CAY  H40
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAP
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 CAS
CONECT      H29    1 CAS
CONECT      H30    1 CAT
CONECT      H31    1 CAU
CONECT      H32    1 CAU
CONECT      H33    1 CAV
CONECT      H34    1 CAV
CONECT      H35    1 CAW
CONECT      H36    1 CAW
CONECT      H37    1 CBA
CONECT      H38    1 OAQ
CONECT      H39    1 OAX
CONECT      H40    1 OAZ
END   
HET    9GF             67
HETNAM     9GF 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-
HETNAM   2 9GF 5-(2-methyloctan-2-yl)phenol
FORMUL      9GF    C24 H40 O3

RESIDUE   9GH     40
CONECT      N1     2 C7   C2
CONECT      N3     3 C7   C13  C14
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 C4   C6   I
CONECT      C6     3 C5   C1   O1
CONECT      C7     3 N1   N3   S
CONECT      C8     3 C1   O2   O3
CONECT      C10    3 C9   C11  H1
CONECT      C13    4 N3   C16  H2   H3
CONECT      C15    4 C14  H4   H5   H6
CONECT      C1     3 C6   C8   C2
CONECT      C2     3 N1   C1   C3
CONECT      C3     3 C4   C2   S
CONECT      S      2 C7   C3
CONECT      I      1 C5
CONECT      O1     2 C6   H7
CONECT      O2     2 C8   H8
CONECT      O3     1 C8
CONECT      N2     3 C4   C9   C12
CONECT      C9     3 C10  N2   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 N2   C11  H11
CONECT      C14    4 N3   C15  H12  H13
CONECT      C16    4 C13  H14  H15  H16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 O1
CONECT      H8     1 O2
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
END   
HET    9GH             40
HETNAM     9GH 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3
HETNAM   2 9GH -benzothiazole-4-carboxylic acid
FORMUL      9GH    C16 H16 I1 N3 O3 S1

RESIDUE   9GJ     50
CONECT      N1     2 C5   C11
CONECT      N3     3 C13  C11  C14
CONECT      C4     3 C7   C9   H1
CONECT      C5     3 N1   C9   H2
CONECT      C6     3 C1   C3   C18
CONECT      C7     3 C4   C11  N2
CONECT      C8     3 C10  C2   O4
CONECT      C10    3 C8   C3   F1
CONECT      C13    3 N3   N4   O2
CONECT      C15    4 O3   H3   H4   H5
CONECT      C17    4 C18  O5   H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C8   C1   H9
CONECT      C3     3 C6   C10  H10
CONECT      C9     3 C4   C5   O3
CONECT      C11    3 N1   N3   C7
CONECT      C12    3 C14  N2   O1
CONECT      C14    4 N3   C12  H11  H12
CONECT      C16    4 O5   H13  H14  H15
CONECT      C18    4 C6   C17  N4   H16
CONECT      C19    4 O4   F2   F3   F4
CONECT      N2     3 C7   C12  H17
CONECT      N4     3 C13  C18  H18
CONECT      O1     1 C12
CONECT      O2     1 C13
CONECT      O3     2 C15  C9
CONECT      O4     2 C8   C19
CONECT      O5     2 C17  C16
CONECT      F1     1 C10
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      F4     1 C19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 N2
CONECT      H18    1 N4
END   
HET    9GJ             50
HETNAM     9GJ N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-metho
HETNAM   2 9GJ xyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazi
HETNAM   3 9GJ ne-4(1H)-carboxamide
FORMUL      9GJ    C19 H18 F4 N4 O5

RESIDUE   9GK     41
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  O02
CONECT      C03    3 C02  C04  N01
CONECT      C04    3 C03  C05  I01
CONECT      C05    3 C04  C06  O01
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O03  O04
CONECT      C08    4 C09  O02  H5   H6
CONECT      C09    4 C10  C08  H7   H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C17  N01  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  N01  H14
CONECT      I01    1 C04
CONECT      N01    3 C03  C16  C19
CONECT      O01    2 C05  H15
CONECT      O02    2 C02  C08
CONECT      O03    1 C07
CONECT      O04    2 C07  H16
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C01
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 O01
CONECT      H16    1 O04
END   
HET    9GK             41
HETNAM     9GK 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-b
HETNAM   2 9GK enzoic acid
FORMUL      9GK    C19 H16 I1 N1 O4

RESIDUE   9GL     57
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  H4   H5
CONECT      CAC    3 CAB  CAD  CBC
CONECT      CAD    3 CAC  CAE  NAV
CONECT      CAE    3 CAD  NAF  OAU
CONECT      CAG    4 CAH  NAF  H6   H7
CONECT      CAH    4 CAG  CAI  H8   H9
CONECT      CAI    3 CAH  CAJ  CAT
CONECT      CAJ    3 CAI  CAK  H10
CONECT      CAK    3 CAJ  CAL  H11
CONECT      CAL    3 CAK  CAS  NAM
CONECT      CAN    4 CAO  NAM  H12  H13
CONECT      CAO    4 CAN  CAP  H14  H15
CONECT      CAP    4 CAO  CAQ  H16  H17
CONECT      CAQ    4 CAP  CAR  H18  H19
CONECT      CAR    4 CAQ  NAM  H20  H21
CONECT      CAS    3 CAL  CAT  H22
CONECT      CAT    3 CAI  CAS  H23
CONECT      CAW    3 CAX  CBC  NAV
CONECT      CAX    3 CAW  CAY  H24
CONECT      CAY    3 CAX  CAZ  H25
CONECT      CAZ    3 CAY  CBB  CL
CONECT      CBB    3 CAZ  CBC  H26
CONECT      CBC    3 CAC  CAW  CBB
CONECT      NAF    3 CAE  CAG  H27
CONECT      NAM    3 CAL  CAN  CAR
CONECT      NAV    3 CAD  CAW  H28
CONECT      OAU    1 CAE
CONECT      CL     1 CAZ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAS
CONECT      H23    1 CAT
CONECT      H24    1 CAX
CONECT      H25    1 CAY
CONECT      H26    1 CBB
CONECT      H27    1 NAF
CONECT      H28    1 NAV
END   
HET    9GL             57
HETNAM     9GL 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-
HETNAM   2 9GL 1H-indole-2-carboxamide
FORMUL      9GL    C24 H28 Cl1 N3 O1

RESIDUE   9GM     49
CONECT      C1     3 N2   N1   N6
CONECT      C2     3 C3   N2   N4
CONECT      C3     3 C2   N3   C10
CONECT      C4     3 N3   N4   H1
CONECT      C5     4 O1   N4   C9   H2
CONECT      C6     4 O1   C7   C8   H3
CONECT      N2     2 C1   C2
CONECT      O1     2 C5   C6
CONECT      O4     1 P1
CONECT      O5     2 P1   P2
CONECT      O6     2 P2   H4
CONECT      P1     4 O4   O5   O2   O3
CONECT      O7     1 P2
CONECT      O8     2 P3   H5
CONECT      O9     1 P3
CONECT      P2     4 O5   O6   O7   N5
CONECT      O10    2 P3   H6
CONECT      O11    2 C8   H7
CONECT      O12    2 C9   H8
CONECT      N1     3 C1   H9   H10
CONECT      N3     2 C3   C4
CONECT      N4     3 C2   C4   C5
CONECT      C7     4 C6   O2   H11  H12
CONECT      O2     2 P1   C7
CONECT      O3     2 P1   H13
CONECT      N5     3 P2   P3   H14
CONECT      P3     4 O8   O9   O10  N5
CONECT      C8     4 C6   O11  C9   H15
CONECT      C9     4 C5   O12  C8   H16
CONECT      C10    3 C3   O13  N6
CONECT      O13    1 C10
CONECT      N6     3 C1   C10  H17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
xxCONECT      H4     1 O6
xxCONECT      H5     1 O8
xxCONECT      H6     1 O10
CONECT      H7     1 O11
CONECT      H8     1 O12
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 C7
CONECT      H12    1 C7
xxCONECT      H13    1 O3
CONECT      H14    1 N5
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 N6
END   
HET    9GM             49
HETNAM     9GM 2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino
HETNAM   2 9GM )phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-
HETNAM   3 9GM dihydro-6H-purin-6-one
FORMUL      9GM    C10 H17 N6 O13 P3

RESIDUE   9GN     34
CONECT      C10    3 N01  C11  H1
CONECT      C13    3 N01  C12  H2
CONECT      C01    3 C02  C06  C09
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  S01
CONECT      C04    3 C03  C05  N01
CONECT      C05    3 C04  C06  I01
CONECT      C06    3 C01  C05  O01
CONECT      I01    1 C05
CONECT      S01    2 C03  C07
CONECT      C07    4 S01  C08  H4   H5
CONECT      C08    4 C07  C14  H6   H7
CONECT      N01    3 C10  C13  C04
CONECT      O01    2 C06  H8
CONECT      C09    3 C01  O02  O03
CONECT      O02    1 C09
CONECT      O03    2 C09  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    4 C08  H12  H13  H14
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C02
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 O01
CONECT      H9     1 O03
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
END   
HET    9GN             34
HETNAM     9GN 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-ben
HETNAM   2 9GN zoic acid
FORMUL      9GN    C14 H14 I1 N1 O3 S1

RESIDUE   9GP     31
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   N1   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C9
CONECT      O7     1 C7
CONECT      C9     4 C7   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
END   
HET    9GP             31
HETSYN     9GP N-(hydroxyacetyl)-beta-D-glucosylamine; N-(hydroxyacety
HETSYN   2 9GP l)-D-glucosylamine; N-(hydroxyacetyl)-glucosylamine
HETNAM     9GP N-(hydroxyacetyl)-beta-D-glucopyranosylamine
FORMUL      9GP    C8 H15 N1 O7

RESIDUE   9GQ     37
CONECT      C10    4 C15  C09  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    4 C10  H4   H5   H6
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  O04
CONECT      C03    3 C02  C04  N01
CONECT      C04    3 C03  C05  I01
CONECT      C05    3 C04  C06  O01
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O02  O03
CONECT      C08    4 C09  O04  H8   H9
CONECT      C09    4 C10  C08  H10  H11
CONECT      C11    3 C12  N01  H12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  N01  H14
CONECT      I01    1 C04
CONECT      N01    3 C03  C11  C14
CONECT      O01    2 C05  H15
CONECT      O02    2 C07  H16
CONECT      O03    1 C07
CONECT      O04    2 C02  C08
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C01
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 O01
CONECT      H16    1 O02
END   
HET    9GQ             37
HETNAM     9GQ 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic aci
HETNAM   2 9GQ d
FORMUL      9GQ    C15 H16 I1 N1 O4

RESIDUE   9GR     50
CONECT      C16    4 N3   H1   H2   H3
CONECT      C21    3 C20  N4   H4
CONECT      C20    3 C21  C3   H5
CONECT      C19    3 C18  C4   H6
CONECT      C18    3 C19  C17  H7
CONECT      C17    3 C18  C6   N3
CONECT      N2     3 C8   C7   H21
CONECT      C15    3 C14  O1   N3
CONECT      C14    3 C15  O    C7
CONECT      N1     3 C4   C3   H9
CONECT      C13    4 C12  O    H10  H11
CONECT      C12    4 C13  C8   H12  H13
CONECT      C11    4 C10  C9   H14  H15
CONECT      C10    4 C11  C9   H16  H17
CONECT      C9     4 C11  C10  C8   H18
CONECT      O1     1 C15
CONECT      C8     4 N2   C12  C9   H19
CONECT      C1     3 C    C2   C3
CONECT      O      2 C14  C13
CONECT      C      3 C1   N4   CL
CONECT      C7     3 N2   C14  C6
CONECT      C2     2 C1   N
CONECT      N      1 C2
CONECT      C6     3 C17  C7   C5
CONECT      C5     3 C6   C4   H20
CONECT      C4     3 C19  N1   C5
CONECT      C3     3 C20  N1   C1
CONECT      N3     3 C16  C17  C15
CONECT      N4     2 C21  C
CONECT      CL     1 C
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C19
CONECT      H7     1 C18
CONECT      H9     1 N1
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C5
CONECT      H21    1 N2
END   
HET    9GR             50
HETNAM     9GR 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanyli
HETNAM   2 9GR dene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-1
HETNAM   3 9GR 0-yl]amino]pyridine-3-carbonitrile
FORMUL      9GR    C22 H20 Cl N5 O2

RESIDUE   9GS     72
CONECT      C6     3 C7   C39  S3
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C10    4 N11  C9   H3   H4
CONECT      C15    4 N14  C16  H5   H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C20    4 C16  C19  H9   H10
CONECT      C21    3 C26  C16  N22
CONECT      C24    3 C25  C23  H11
CONECT      C26    3 C21  N14  C25
CONECT      C28    3 C27  N31  O29
CONECT      O13    1 C12
CONECT      C12    3 O13  N11  N14
CONECT      N11    3 C10  C12  H12
CONECT      C9     3 C8   C10  C38
CONECT      C38    3 C9   C39  H13
CONECT      C39    3 C6   C38  H14
CONECT      S3     4 C6   O4   O5   C2
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      C2     4 S3   C1   H15  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      N14    3 C15  C26  C12
CONECT      C16    4 C15  C17  C20  C21
CONECT      C19    4 C20  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C25    3 C24  C26  H24
CONECT      C23    3 C24  N22  C27
CONECT      N22    2 C21  C23
CONECT      C27    3 C28  C23  C34
CONECT      C34    3 C27  C35  N33
CONECT      C35    4 C34  C37  C36  H25
CONECT      C37    4 C35  C36  H26  H27
CONECT      C36    4 C35  C37  H28  H29
CONECT      N33    2 C34  C32
CONECT      C32    3 N33  N31  H30
CONECT      N31    2 C28  C32
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  H31  H32  H33
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C24
CONECT      H12    1 N11
CONECT      H13    1 C38
CONECT      H14    1 C39
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C25
CONECT      H25    1 C35
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C36
CONECT      H29    1 C36
CONECT      H30    1 C32
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
END   
HET    9GS             72
HETNAM     9GS 5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethyl
HETNAM   2 9GS sulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[
HETNAM   3 9GS 3,2-b]pyridine]-1'(2'H)-carboxamide
FORMUL      9GS    C29 H33 N5 O4 S1

RESIDUE   9GT     32
CONECT      C10    3 C09  H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  O04
CONECT      C03    3 C02  C04  N01
CONECT      C04    3 C03  C05  I01
CONECT      C05    3 C04  C06  O01
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O02  O03
CONECT      C08    4 C09  O04  H5   H6
CONECT      C09    3 C10  C08  H7
CONECT      C11    3 C12  N01  H8
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  N01  H10
CONECT      I01    1 C04
CONECT      N01    3 C03  C11  C14
CONECT      O01    2 C05  H11
CONECT      O02    2 C07  H12
CONECT      O03    1 C07
CONECT      O04    2 C02  C08
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 O01
CONECT      H12    1 O02
END   
HET    9GT             32
HETNAM     9GT 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzo
HETNAM   2 9GT ic acid
FORMUL      9GT    C14 H12 I1 N1 O4

RESIDUE   9GU     37
CONECT      CAG    4 CAH  NAK  H1   H2
CONECT      CAH    4 CAG  NAL  H3   H4
CONECT      NAL    3 CAH  CAM  CAI
CONECT      CAM    3 NAL  OAN  N1
CONECT      OAN    1 CAM
CONECT      CAI    4 NAL  CAJ  H6   H7
CONECT      CAJ    4 CAI  NAK  H8   H9
CONECT      NAK    3 CAG  CAJ  CAF
CONECT      CAF    3 NAK  CAA  CAE
CONECT      CAA    3 CAF  CAB  H10
CONECT      CAB    3 CAA  CAC  H11
CONECT      CAC    3 CAB  CAO  CAD
CONECT      CAO    4 CAC  FAQ  FAR  FAP
CONECT      FAQ    1 CAO
CONECT      FAR    1 CAO
CONECT      FAP    1 CAO
CONECT      CAD    3 CAC  CAE  H12
CONECT      CAE    3 CAF  CAD  H13
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAA
CONECT      H11    1 CAB
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      N1     3 CAM  N2   C4
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   C3
CONECT      C3     3 N3   C4   H5
CONECT      C4     3 N1   C3   H14
CONECT      H5     1 C3
CONECT      H14    1 C4
END   
HET    9GU             37
HETNAM     9GU (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]pi
HETNAM   2 9GU perazin-1-yl}methanone
FORMUL      9GU    C14 H14 F3 N5 O1

RESIDUE   9GV     53
CONECT      C6     3 C7   C33  S3
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C10    4 N11  C9   H3   H4
CONECT      C15    3 N16  C14  H5
CONECT      C17    3 C20  O18  N16
CONECT      C20    3 C17  C21  N24
CONECT      C21    3 C20  C22  C14
CONECT      C22    3 C21  N23  H6
CONECT      C26    3 C27  C25  H7
CONECT      C28    3 F29  C27  C30
CONECT      F29    1 C28
CONECT      C27    3 C26  C28  H8
CONECT      C30    3 C28  C31  H9
CONECT      C31    3 C30  C25  H10
CONECT      C25    3 C26  C31  N24
CONECT      N24    3 C20  C25  N23
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  H11  H12  H13
CONECT      N16    2 C15  C17
CONECT      N23    2 C22  N24
CONECT      C14    3 C15  C21  C12
CONECT      C12    3 C14  O13  N11
CONECT      O13    1 C12
CONECT      N11    3 C10  C12  H14
CONECT      C9     3 C8   C10  C32
CONECT      C32    3 C9   C33  H15
CONECT      C33    3 C6   C32  H16
CONECT      S3     4 C6   O4   O5   N2
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      N2     3 S3   C1   H17
CONECT      C1     4 N2   H18  H19  H20
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C27
CONECT      H9     1 C30
CONECT      H10    1 C31
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N11
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 N2
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    9GV             53
HETNAM     9GV 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phe
HETNAM   2 9GV nyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
FORMUL      9GV    C22 H20 F1 N5 O4 S1

RESIDUE   9GW     34
CONECT      C10    4 C09  H1   H2   H3
CONECT      C17    3 C16  C18  H4
CONECT      C01    3 C02  C06  H5
CONECT      N01    3 C03  C16  C19
CONECT      O01    2 C05  H6
CONECT      C02    3 C01  O02  C03
CONECT      O02    2 C02  C08
CONECT      C03    3 N01  C02  C04
CONECT      O03    1 C07
CONECT      C04    3 C03  C05  I01
CONECT      O04    2 C07  H7
CONECT      C05    3 O01  C04  C06
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 O03  O04  C06
CONECT      C08    4 O02  C09  H8   H9
CONECT      C09    4 C10  C08  H10  H11
CONECT      C16    3 C17  N01  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 N01  C18  H14
CONECT      I01    1 C04
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C01
CONECT      H6     1 O01
CONECT      H7     1 O04
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
END   
HET    9GW             34
HETNAM     9GW 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic ac
HETNAM   2 9GW id
FORMUL      9GW    C14 H14 I1 N1 O4

RESIDUE   9GX     49
CONECT      C11    3 C12  C18  N10
CONECT      C12    3 C11  C15  O13
CONECT      C14    4 O13  H1   H2   H3
CONECT      C15    3 C12  C16  H4
CONECT      C01    4 C02  C25  H5   H6
CONECT      C02    3 C01  C03  C22
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N07  N21
CONECT      C08    4 C09  N07  H7   H8
CONECT      C09    4 C08  N10  H9   H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C11  C17  H13
CONECT      C19    4 C20  N10  H14  H15
CONECT      C20    4 C19  N07  H16  H17
CONECT      C22    3 C02  C23  N21
CONECT      C23    4 C22  C24  H18  H19
CONECT      C24    4 C23  C25  H20  H21
CONECT      C25    4 C01  C24  H22  H23
CONECT      N05    3 C03  C06  H24
CONECT      N07    3 C06  C08  C20
CONECT      N10    3 C11  C09  C19
CONECT      N21    2 C06  C22
CONECT      O04    1 C03
CONECT      O13    2 C12  C14
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N05
END   
HET    9GX             49
HETNAM     9GX 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydr
HETNAM   2 9GX oquinazolin-4(3H)-one
FORMUL      9GX    C19 H24 N4 O2

RESIDUE   9GY     54
CONECT      CBD    4 NBC  H1   H2   H3
CONECT      NBC    3 CBD  CBA  H4
CONECT      CBA    3 NBC  OBB  CAC
CONECT      OBB    1 CBA
CONECT      CAC    3 CBA  CAD  CAB
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAB    3 CAC  CAA  H6
CONECT      CAA    3 CAB  CAF  H7
CONECT      CAF    3 CAA  CAE  H8
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAG    3 CAE  CAH  CAL
CONECT      CAH    3 CAG  CAI  H9
CONECT      CAI    3 CAH  CAJ  NAM
CONECT      CAL    3 CAG  CAK  H10
CONECT      CAK    3 CAL  CAJ  H11
CONECT      CAJ    3 CAI  CAK  NAP
CONECT      NAP    3 CAJ  CAQ  CAO
CONECT      CAQ    3 NAP  OAR  CAS
CONECT      OAR    1 CAQ
CONECT      CAS    4 CAQ  H12  H13  H14
CONECT      CAO    4 NAP  CBE  CAN  H15
CONECT      CBE    4 CAO  H16  H17  H18
CONECT      CAN    4 CAO  NAM  H19  H20
CONECT      NAM    3 CAI  CAN  CAT
CONECT      CAT    3 NAM  OAU  CAV
CONECT      OAU    1 CAT
CONECT      CAV    3 CAT  OAW  CAZ
CONECT      OAW    2 CAV  CAX
CONECT      CAX    3 OAW  CAY  H21
CONECT      CAY    3 CAX  CAZ  H22
CONECT      CAZ    3 CAV  CAY  H23
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 NBC
CONECT      H5     1 CAD
CONECT      H6     1 CAB
CONECT      H7     1 CAA
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAL
CONECT      H11    1 CAK
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAO
CONECT      H16    1 CBE
CONECT      H17    1 CBE
CONECT      H18    1 CBE
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAX
CONECT      H22    1 CAY
CONECT      H23    1 CAZ
END   
HET    9GY             54
HETNAM     9GY 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-
HETNAM   2 9GY tetrahydroquinoxalin-6-yl]-N-methylbenzamide
FORMUL      9GY    C24 H23 N3 O4

RESIDUE   9GZ     34
CONECT      N1     3 C8   C11  C3
CONECT      C4     3 C5   C3   I1
CONECT      C5     3 C4   C6   O2
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   O1   O3
CONECT      C8     3 N1   C9   H1
CONECT      C10    3 C11  C9   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  F1
CONECT      C17    3 C12  C16  H4
CONECT      C1     3 C6   C2   H5
CONECT      C11    3 N1   C10  H6
CONECT      C12    3 C13  C17  C2
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C15  C17  H8
CONECT      C2     3 C1   C12  C3
CONECT      C3     3 N1   C4   C2
CONECT      C9     3 C8   C10  H9
CONECT      F1     1 C15
CONECT      I1     1 C4
CONECT      O1     1 C7
CONECT      O2     2 C5   H10
CONECT      O3     2 C7   H11
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C1
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C9
CONECT      H10    1 O2
CONECT      H11    1 O3
END   
HET    9GZ             34
HETNAM     9GZ 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-b
HETNAM   2 9GZ enzoic acid
FORMUL      9GZ    C17 H11 F1 I1 N1 O3

RESIDUE   9H2     25
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   I2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   I1
CONECT      C6     3 C1   C5   O2
CONECT      N1     3 C4   C7   C10
CONECT      C7     3 N1   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 N1   C9   H5
CONECT      I1     1 C5
CONECT      I2     1 C3
CONECT      C11    4 C1   O1   H6   H7
CONECT      O1     2 C11  H8
CONECT      O2     2 C6   H9
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 O1
CONECT      H9     1 O2
END   
HET    9H2             25
HETNAM     9H2 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
FORMUL      9H2    C11 H9 I2 N1 O2

RESIDUE   9H3     47
CONECT      C10    4 C11  C09  C18  C20
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C01    4 C02  C26  H5   H6
CONECT      C02    3 C01  C03  C23
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N07  N22
CONECT      C08    4 C09  N07  H7   H20
CONECT      C09    4 C10  C08  H8   H21
CONECT      C16    3 C11  C15  O17
CONECT      C18    3 C10  O17  O19
CONECT      C20    4 C10  C21  H9   H10
CONECT      C21    4 C20  N07  H11  H12
CONECT      C23    3 C02  C24  N22
CONECT      C24    4 C23  C25  H13  H14
CONECT      C25    4 C24  C26  H15  H16
CONECT      C26    4 C01  C25  H17  H18
CONECT      N05    3 C03  C06  H19
CONECT      N07    3 C06  C08  C21
CONECT      N22    2 C06  C23
CONECT      O04    1 C03
CONECT      O17    2 C16  C18
CONECT      O19    1 C18
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 N05
CONECT      H20    1 C08
CONECT      H21    1 C09
END   
HET    9H3             47
HETNAM     9H3 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spir
HETNAM   2 9H3 o[1-benzofuran-3,4'-piperidin]-2-one
FORMUL      9H3    C20 H21 N3 O3

RESIDUE   9H4    103
CONECT      C10    3 C09  N43  O11
CONECT      C13    4 C12  C14 H132 H131
CONECT      C20    4 C21  C04 H202 H201
CONECT      C21    3 C20  C05 H211
CONECT      C22    4 C26  C06  C07  N23
CONECT      C24    3 C14  N23  O25
CONECT      C26    3 C22  N28  O27
CONECT      C01    4 C12  N15 H012 H011
CONECT      C02    4 C16  C18  N35 H021
CONECT      C03    4 C18  C19 H031 H032
CONECT      C04    4 C20  C19 H041 H042
CONECT      C05    3 C21  C06 H051
CONECT      C06    4 C22  C05  C07 H061
CONECT      C07    4 C22  C06 H071 H072
CONECT      C08    4 C09 H081 H083 H082
CONECT      C09    3 C10  C08  N52
CONECT      C12    4 C13  C01  O11 H121
CONECT      C14    4 C13  C24  N15 H141
CONECT      C16    3 C02  N15  O17
CONECT      C18    4 C02  C03 H182 H181
CONECT      C19    4 C03  C04 H192 H191
CONECT      C32    4 C33  C34  C53  S29
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C32  C33 H341 H342
CONECT      C36    3 N35  O37  O38
CONECT      C39    4 C40  C41  C42  O38
CONECT      C40    4 C39 H403 H402 H401
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C39 H423 H422 H421
CONECT      C44    3 C45  C51  N43
CONECT      C45    3 C44  C46 H451
CONECT      C46    3 C45  C49  O47
CONECT      C48    4 O47 H481 H483 H482
CONECT      C49    3 C46  C50 H491
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C44  C50  N52
CONECT      C53    4 C32 H532 H531 H533
CONECT      N15    3 C01  C14  C16
CONECT      N23    3 C22  C24 H231
CONECT      N28    3 C26  S29  H1
CONECT      N35    3 C02  C36 H351
CONECT      N43    2 C10  C44
CONECT      N52    2 C09  C51
CONECT      O11    2 C10  C12
CONECT      O17    1 C16
CONECT      O25    1 C24
CONECT      O27    1 C26
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      O37    1 C36
CONECT      O38    2 C36  C39
CONECT      O47    2 C46  C48
CONECT      S29    4 C32  N28  O30  O31
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H451    1 C45
CONECT     H481    1 C48
CONECT     H483    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H533    1 C53
CONECT     H231    1 N23
CONECT      H1     1 N28
CONECT     H351    1 N35
END   
HET    9H4            103
HETNAM     9H4 tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-
HETNAM   2 9H4 methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)s
HETNAM   3 9H4 ulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a
HETNAM   4 9H4 ,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2
HETNAM   5 9H4 -a][1,4]diazacyclopentadecin-6-yl]carbamate
FORMUL      9H4    C37 H50 N6 O9 S1

RESIDUE   9H5     40
CONECT      N1     3 C4   C7   C10
CONECT      N3     3 C13  C16  C14
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   I2
CONECT      C6     3 C5   C1   O1
CONECT      C7     3 N1   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 N1   C9   H4
CONECT      C13    4 N3   C12  H5   H6
CONECT      C15    4 C14  N2   H7   H8
CONECT      C12    4 C13  N2   H9   H10
CONECT      C16    4 N3   H11  H12  H13
CONECT      C14    4 N3   C15  H14  H15
CONECT      N2     3 C15  C12  C11
CONECT      C11    3 N2   O2   C1
CONECT      O2     1 C11
CONECT      C1     3 C6   C11  C2
CONECT      I2     1 C5
CONECT      O1     2 C6   H16
CONECT      C2     3 C1   C3   H17
CONECT      C3     3 C4   C2   I1
CONECT      I1     1 C3
CONECT      C9     3 C8   C10  H18
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 O1
CONECT      H17    1 C2
CONECT      H18    1 C9
END   
HET    9H5             40
HETNAM     9H5 [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-m
HETNAM   2 9H5 ethylpiperazin-1-yl)methanone
FORMUL      9H5    C16 H17 I2 N3 O2

RESIDUE   9H6     51
CONECT      C10    4 C11  C09  C20  C21
CONECT      C11    3 C10  N13  O12
CONECT      C14    4 N13  H1   H2   H3
CONECT      C15    3 C16  C20  N13
CONECT      C01    4 C02  C27  H4   H5
CONECT      C02    3 C01  C03  C24
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N07  N23
CONECT      C08    4 C09  N07  H6   H7
CONECT      C09    4 C10  C08  H8   H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C10  C15  C19
CONECT      C21    4 C10  C22  H14  H15
CONECT      C22    4 C21  N07  H16  H17
CONECT      C24    3 C02  C25  N23
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C01  C26  H22  H23
CONECT      N05    3 C03  C06  H24
CONECT      N07    3 C06  C08  C22
CONECT      N13    3 C11  C14  C15
CONECT      N23    2 C06  C24
CONECT      O04    1 C03
CONECT      O12    1 C11
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 N05
END   
HET    9H6             51
HETNAM     9H6 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl
HETNAM   2 9H6 )spiro[indole-3,4'-piperidin]-2(1H)-one
FORMUL      9H6    C21 H24 N4 O2

RESIDUE   9H7    100
CONECT      C10    3 C09  C11  N51
CONECT      C13    4 C01  C14  O12 H131
CONECT      C15    4 C14  C25  N16 H151
CONECT      C17    3 C02  N16  O18
CONECT      C20    4 C03  C04 H202 H201
CONECT      C21    4 C22  C04 H211 H212
CONECT      C22    3 C21  C05 H221
CONECT      C01    4 C13  N16 H012 H011
CONECT      C02    4 C17  C19  N36 H021
CONECT      C03    4 C20  C19 H031 H032
CONECT      C04    4 C20  C21 H041 H042
CONECT      C05    3 C22  C06 H051
CONECT      C06    4 C05  C07  C23 H061
CONECT      C07    4 C06  C23 H072 H071
CONECT      C08    3 C09  C52 H081
CONECT      C09    3 C10  C08  S53
CONECT      C11    3 C10  N44  O12
CONECT      C14    4 C13  C15 H141 H142
CONECT      C19    4 C02  C03 H191 H192
CONECT      C23    4 C06  C07  C27  N24
CONECT      C25    3 C15  N24  O26
CONECT      C27    3 C23  N29  O28
CONECT      C33    4 C34  C35  S30 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C33  C34 H351 H352
CONECT      C37    3 N36  O38  O39
CONECT      C40    4 C41  C42  C43  O39
CONECT      C41    4 C40 H412 H413 H411
CONECT      C42    4 C40 H422 H423 H421
CONECT      C43    4 C40 H433 H432 H431
CONECT      C45    3 C46  C50  N44
CONECT      C46    3 C45  C47 H461
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C45  C49  N51
CONECT      C52    3 C08  C54 H521
CONECT      C54    3 C52  S53 H541
CONECT      N16    3 C15  C17  C01
CONECT      N24    3 C23  C25 H241
CONECT      N29    3 C27  S30  H1
CONECT      N36    3 C02  C37 H361
CONECT      N44    2 C11  C45
CONECT      N51    2 C10  C50
CONECT      O12    2 C13  C11
CONECT      O18    1 C17
CONECT      O26    1 C25
CONECT      O28    1 C27
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      O38    1 C37
CONECT      O39    2 C37  C40
CONECT      S30    4 C33  N29  O31  O32
CONECT      S53    2 C09  C54
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H421    1 C42
CONECT     H433    1 C43
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H521    1 C52
CONECT     H241    1 N24
CONECT      H1     1 N29
CONECT     H361    1 N36
CONECT     H541    1 C54
END   
HET    9H7            100
HETNAM     9H7 tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropy
HETNAM   2 9H7 lsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)qu
HETNAM   3 9H7 inoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,
HETNAM   4 9H7 16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]dia
HETNAM   5 9H7 zacyclopentadecin-6-yl]carbamate
FORMUL      9H7    C38 H46 N6 O8 S2

RESIDUE   9H8     25
CONECT      C1     4 C2   C4   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   N1   C5   H5
CONECT      N1     3 C3   C4   H6
CONECT      C4     4 C1   N1   H8   H9
CONECT      C5     4 C3   N2   H10  H11
CONECT      N2     3 C5   S1   H12
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     4 S1   F1   F2   F3
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      F3     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 N2
END   
HET    9H8             25
HETNAM     9H8 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]me
HETNAM   2 9H8 thyl]methanesulfonamide
FORMUL      9H8    C6 H11 F3 N2 O2 S1

RESIDUE   9H9     56
CONECT      C10    4 C11  C09  C23  C24
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C14  F13
CONECT      C14    3 C12  C15  H1
CONECT      C15    3 C14  C17  F16
CONECT      C01    4 C02  C30  H2   H3
CONECT      C02    3 C01  C03  C27
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N07  N26
CONECT      C08    4 C09  N07  H4   H5
CONECT      C09    4 C10  C08  H6   H7
CONECT      C17    3 C15  C18  H8
CONECT      C18    3 C11  C17  N19
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    4 C20  O22  H11  H12
CONECT      C23    4 C10  N19  H13  H14
CONECT      C24    4 C10  C25  H15  H16
CONECT      C25    4 C24  N07  H17  H18
CONECT      C27    3 C02  C28  N26
CONECT      C28    4 C27  C29  H19  H20
CONECT      C29    4 C28  C30  H21  H22
CONECT      C30    4 C01  C29  H23  H24
CONECT      F13    1 C12
CONECT      F16    1 C15
CONECT      N05    3 C03  C06  H25
CONECT      N07    3 C06  C08  C25
CONECT      N19    3 C18  C20  C23
CONECT      N26    2 C06  C27
CONECT      O04    1 C03
CONECT      O22    2 C21  H26
CONECT      H1     1 C14
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 N05
CONECT      H26    1 O22
END   
HET    9H9             56
HETNAM     9H9 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spir
HETNAM   2 9H9 o[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquina
HETNAM   3 9H9 zolin-4(3H)-one
FORMUL      9H9    C22 H26 F2 N4 O2

RESIDUE   9HB     20
CONECT      C10    4 O09  H1   H2   H3
CONECT      C01    4 O02  H4   H5   H6
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  C06  H7   H8
CONECT      C06    4 C05  C07  H9   H10
CONECT      C07    3 C06  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C10  C07
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
END   
HET    9HB             20
HETNAM     9HB Dimethyl fumarate
FORMUL      9HB    C6 H10 O4

RESIDUE   9HC     40
CONECT      BR     1 CAS
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      OAC    1 PAY
CONECT      OAD    2 CAW HOAD
CONECT      OAE    1 PAY
CONECT      OAF    1 PAY
CONECT      CAH    3 CAJ  CAS  HAH
CONECT      CAI    3 CAK  CAS  HAI
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAK    3 CAI  CAU  HAK
CONECT      CAL    3 NAP  CAV  HAL
CONECT      CAM    4 CAN  CAR  HAM HAMA
CONECT      CAN    4 CAM  CAX  HAN HANA
CONECT      CAO    4 OAQ  CAV  HAO HAOA
CONECT      NAP    2 CAL  CAT
CONECT      OAQ    2 CAO  PAY
CONECT      CAR    3 OAB  CAM  CAU
CONECT      CAS    3 BR   CAH  CAI
CONECT      CAT    3 CAA  NAP  CAW
CONECT      CAU    3 CAJ  CAK  CAR
CONECT      CAV    3 CAL  CAO  CAX
CONECT      CAW    3 OAD  CAT  CAX
CONECT      CAX    3 CAN  CAV  CAW
CONECT      PAY    4 OAC  OAE  OAF  OAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    9HC             40
HETNAM     9HC [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-
HETNAM   2 9HC 5-oxidanyl-pyridin-3-yl]methyl phosphate
FORMUL      9HC    C16 H15 Br1 N1 O6 P1 2-

RESIDUE   9HD     82
CONECT      C01    3 C04  C09  H1
CONECT      C04    3 C01  N07  H2
CONECT      N07    3 C04  C08  C13
CONECT      C08    3 N07  C09  O12
CONECT      C09    4 C01  C08  H3   H4
CONECT      O12    1 C08
CONECT      C13    4 N07  C15  C18  H5
CONECT      C15    4 C13  C35  H6   H7
CONECT      C18    4 C13  C21  H8   H9
CONECT      C21    4 C18  N24  H10  H11
CONECT      N24    3 C21  C25  C32
CONECT      C25    3 N24  C26  O37
CONECT      C26    4 C25  C29  H12  H13
CONECT      C29    4 C26  C32  H14  H15
CONECT      C32    4 N24  C29  H16  H17
CONECT      C35    4 C15  C38  N78  H18
CONECT      O37    1 C25
CONECT      C38    4 C35  C41  H19  H20
CONECT      C41    4 C38  N43  C55  H21
CONECT      N43    3 C41  C44  C51
CONECT      C44    3 N43  C45  O54
CONECT      C45    4 C44  C48  H22  H23
CONECT      C48    4 C45  C51  H24  H25
CONECT      C51    4 N43  C48  H26  H27
CONECT      O54    1 C44
CONECT      C55    4 C41  C58  H28  H29
CONECT      C58    4 C55  N61  H30  H31
CONECT      N61    3 C58  C62  C69
CONECT      C62    3 N61  C63  O72
CONECT      C63    4 C62  C66  H32  H33
CONECT      C66    4 C63  C69  H34  H35
CONECT      C69    4 N61  C66  H36  H37
CONECT      O72    1 C62
CONECT      C73    4 C76  C82  H38  H39
CONECT      C76    3 C73  O77  N78
CONECT      O77    1 C76
CONECT      N78    3 C35  C76  C79
CONECT      C79    4 N78  C82  H40  H41
CONECT      C82    4 C73  C79  H42  H43
CONECT      H1     1 C01
CONECT      H2     1 C04
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C41
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C48
CONECT      H25    1 C48
CONECT      H26    1 C51
CONECT      H27    1 C51
CONECT      H28    1 C55
CONECT      H29    1 C55
CONECT      H30    1 C58
CONECT      H31    1 C58
CONECT      H32    1 C63
CONECT      H33    1 C63
CONECT      H34    1 C66
CONECT      H35    1 C66
CONECT      H36    1 C69
CONECT      H37    1 C69
CONECT      H38    1 C73
CONECT      H39    1 C73
CONECT      H40    1 C79
CONECT      H41    1 C79
CONECT      H42    1 C82
CONECT      H43    1 C82
END   
HET    9HD             82
HETSYN     9HD Polyvinylpyrrolidone K15
HETNAM     9HD 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)non
HETNAM   2 9HD an-3-yl]-1,3-dihydro-2H-pyrrol-2-one
FORMUL      9HD    C29 H43 N5 O5

RESIDUE   9HE     41
CONECT      CAI    4 CAG  CAW  H1   H2
CONECT      CAG    4 CAI  CAH  H3   H4
CONECT      CAH    4 CAG  CAJ  H5   H6
CONECT      CAJ    4 CAH  CAW  H7   H8
CONECT      CAW    4 CAI  CAJ  NAX  H9
CONECT      NAX    3 CAW  NAN  C4
CONECT      NAN    2 NAX  CAR
CONECT      C4     3 NAX  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H10
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAA  C5
CONECT      NAA    3 C6   H11  H12
CONECT      C5     3 C4   C6   CAR
CONECT      CAR    3 NAN  C5   CAP
CONECT      CAP    3 CAR  CAF  CAE
CONECT      CAF    3 CAP  CAS  H13
CONECT      CAS    3 CAF  CAD  CAT
CONECT      CAD    3 CAS  CAB  H14
CONECT      CAB    3 CAD  NAO  H15
CONECT      NAO    3 CAB  CAT  H16
CONECT      CAT    3 CAS  NAO  NAM
CONECT      NAM    2 CAT  CAE
CONECT      CAE    3 CAP  NAM  H17
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAW
CONECT      H10    1 C2
CONECT      H11    1 NAA
CONECT      H12    1 NAA
CONECT      H13    1 CAF
CONECT      H14    1 CAD
CONECT      H15    1 CAB
CONECT      H16    1 NAO
CONECT      H17    1 CAE
END   
HET    9HE             41
HETNAM     9HE 1-cyclopentyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyraz
HETNAM   2 9HE olo[3,4-d]pyrimidin-4-amine
FORMUL      9HE    C17 H17 N7

RESIDUE   9HF     52
CONECT      OAZ    2 CAY  H1
CONECT      CAY    3 OAZ  OBA  CAX
CONECT      OBA    1 CAY
CONECT      CAX    3 CAY  CAV  CAW
CONECT      CAV    3 CAX  CAS  H2
CONECT      CAW    3 CAX  CAU  H3
CONECT      CAU    3 CAW  CAR  H4
CONECT      CAR    3 CAU  CAS  NAL
CONECT      CAS    3 CAV  CAR  NAN
CONECT      NAN    2 CAS  NAM
CONECT      NAM    2 NAN  NAL
CONECT      NAL    3 CAR  NAM  CAK
CONECT      CAK    3 NAL  CAJ  CAG
CONECT      CAJ    3 CAK  CAI  H5
CONECT      CAI    3 CAJ  CAP  CAE
CONECT      CAP    4 CAI  CAQ  CAT  CAO
CONECT      CAQ    4 CAP  H6   H7   H8
CONECT      CAT    4 CAP  H9   H10  H11
CONECT      CAO    4 CAP  CAH  H12  H13
CONECT      CAH    4 CAO  CAD  H14  H15
CONECT      CAD    4 CAH  CAC  CAA  CAE
CONECT      CAC    4 CAD  H16  H17  H18
CONECT      CAA    4 CAD  H19  H20  H21
CONECT      CAE    3 CAI  CAD  CAF
CONECT      CAF    3 CAE  CAG  H22
CONECT      CAG    3 CAK  CAF  CAB
CONECT      CAB    4 CAG  H23  H24  H25
CONECT      H1     1 OAZ
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAU
CONECT      H5     1 CAJ
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAF
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
END   
HET    9HF             52
HETSYN     9HF 1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)
HETSYN   2 9HF -1H-benzotriazole-5-carboxylic acid
HETNAM     9HF 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ben
HETNAM   2 9HF zotriazole-5-carboxylic acid
FORMUL      9HF    C22 H25 N3 O2

RESIDUE   9HG     62
CONECT      C4     3 C5   N3   CAE
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAS
CONECT      C7     4 C3   CAJ  H1   H2
CONECT      C8     4 C3   CAK  H3   H4
CONECT      N1     2 C6   C2
CONECT      C3     4 C7   C8   H5   H6
CONECT      N3     2 C4   C2
CONECT      C1     4 NAR  H7   H8   H9
CONECT      C2     3 N1   N3   NAR
CONECT      CAB    4 OAT  H10  H11  H12
CONECT      CAC    4 OAU  H13  H14  H15
CONECT      CAD    4 NBC  H16  H17  H18
CONECT      CAE    3 C4   CAW  H19
CONECT      CAF    3 C5   CAX  H20
CONECT      CAJ    4 C7   CAK  H21  H22
CONECT      CAK    4 C8   CAJ  NAR  H23
CONECT      CAL    4 CAN  CBB  H24  H25
CONECT      CAM    4 CAO  CBB  H26  H27
CONECT      CAN    4 CAL  NBC  H28  H29
CONECT      CAO    4 CAM  NBC  H30  H31
CONECT      CAW    3 CAE  CAX  OAT
CONECT      CAX    3 CAF  CAW  OAU
CONECT      CBB    4 CAL  CAM  NAS  H32
CONECT      NAR    3 C1   C2   CAK
CONECT      NAS    3 C6   CBB  H33
CONECT      NBC    3 CAD  CAN  CAO
CONECT      OAT    2 CAB  CAW
CONECT      OAU    2 CAC  CAX
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAE
CONECT      H20    1 CAF
CONECT      H21    1 CAJ
CONECT      H22    1 CAJ
CONECT      H23    1 CAK
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H26    1 CAM
CONECT      H27    1 CAM
CONECT      H28    1 CAN
CONECT      H29    1 CAN
CONECT      H30    1 CAO
CONECT      H31    1 CAO
CONECT      H32    1 CBB
CONECT      H33    1 NAS
END   
HET    9HG             62
HETNAM     9HG N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-meth
HETNAM   2 9HG ylpiperidin-4-yl)quinazoline-2,4-diamine
FORMUL      9HG    C22 H33 N5 O2

RESIDUE   9HH     40
CONECT      OAX    1 SAB
CONECT      SAB    4 OAX  OAW  CAA  NAC
CONECT      OAW    1 SAB
CONECT      CAA    4 SAB  H1   H2   H3
CONECT      NAC    3 SAB  CAD  H4
CONECT      CAD    3 NAC  CAI  CAE
CONECT      CAI    3 CAD  CAH  CAJ
CONECT      CAH    3 CAI  CAG  H5
CONECT      CAG    3 CAH  CAF  H6
CONECT      CAF    3 CAG  CAE  H7
CONECT      CAE    3 CAD  CAF  H8
CONECT      CAJ    3 CAI  CAK  CAV
CONECT      CAK    3 CAJ  CAL  H9
CONECT      CAL    3 CAK  CAM  H10
CONECT      CAM    3 CAL  CAN  H11
CONECT      CAN    3 CAM  CAV  CAO
CONECT      CAV    3 CAJ  CAN  NAU
CONECT      CAO    3 CAN  CAT  CAP
CONECT      CAT    3 CAO  NAU  CAS
CONECT      NAU    3 CAV  CAT  H12
CONECT      CAP    3 CAO  CAQ  H13
CONECT      CAQ    3 CAP  CAR  H14
CONECT      CAR    3 CAQ  CAS  H15
CONECT      CAS    3 CAT  CAR  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAC
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 NAU
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAS
END   
HET    9HH             40
HETNAM     9HH ~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide
FORMUL      9HH    C19 H16 N2 O2 S1

RESIDUE   9HI     81
CONECT      N1     3 C5   C7   C12
CONECT      N3     3 C3   HN3 HN3A
CONECT      C5     3 N1   C1   C27
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C23  C32  H26
CONECT      C28    3 C22  C19  F2
CONECT      O5     1 C3
CONECT      C3     3 N3   O5   C29
CONECT      C29    3 C20  C3   C23
CONECT      C23    3 C26  C29  H23
CONECT      C32    3 C17  C26  N2
CONECT      N2     3 C32  S1   HN2
CONECT      S1     4 N2   O1   O2   C2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 S1   C1   C12
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C16    3 C31  C19  H16
CONECT      C19    3 C28  C16  H19
CONECT      F2     1 C28
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      C18    3 C15  C27  H18
CONECT      F1     1 C30
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     1 C36
CONECT      O7     2 C36  HO7
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO7    1 O7
END   
HET    9HI             81
HETNAM     9HI (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-f
HETNAM   2 9HI luorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihy
HETNAM   3 9HI droxyheptanoic acid
FORMUL      9HI    C33 H35 F2 N3 O7 S1

RESIDUE   9HJ     58
CONECT      C4     3 C5   N3   CAE
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAS
CONECT      C7     4 CAJ  H1   H2   H3
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1     4 NAR  H4   H5   H6
CONECT      C2     3 N1   N3   NAR
CONECT      CAB    4 OAT  H7   H8   H9
CONECT      CAC    4 OAU  H10  H11  H12
CONECT      CAD    4 NBC  H13  H14  H15
CONECT      CAE    3 C4   CAW  H16
CONECT      CAF    3 C5   CAX  H17
CONECT      CAJ    4 C7   CAK  H18  H19
CONECT      CAK    4 CAJ  NAR  H20  H21
CONECT      CAL    4 CAN  CBB  H22  H23
CONECT      CAM    4 CAO  CBB  H24  H25
CONECT      CAN    4 CAL  NBC  H26  H27
CONECT      CAO    4 CAM  NBC  H28  H29
CONECT      CAW    3 CAE  CAX  OAT
CONECT      CAX    3 CAF  CAW  OAU
CONECT      CBB    4 CAL  CAM  NAS  H30
CONECT      NAR    3 C1   C2   CAK
CONECT      NAS    3 C6   CBB  H31
CONECT      NBC    3 CAD  CAN  CAO
CONECT      OAT    2 CAB  CAW
CONECT      OAU    2 CAC  CAX
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAD
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAO
CONECT      H29    1 CAO
CONECT      H30    1 CBB
CONECT      H31    1 NAS
END   
HET    9HJ             58
HETNAM     9HJ 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)
HETNAM   2 9HJ -N~2~-propylquinazoline-2,4-diamine
FORMUL      9HJ    C20 H31 N5 O2

RESIDUE   9HK     32
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  NAR  CAD
CONECT      NAR    3 CAC  OAT  OAS
CONECT      OAT    1 NAR
CONECT      OAS    1 NAR
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    4 CAF  CAH  H5   H6
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  H7
CONECT      CAJ    3 CAI  CAK  H8
CONECT      CAK    3 CAJ  SAN  CAL
CONECT      SAN    4 CAK  OAO  OAP  NAQ
CONECT      OAO    1 SAN
CONECT      OAP    1 SAN
CONECT      NAQ    3 SAN  H9   H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAH  CAL  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 NAQ
CONECT      H10    1 NAQ
CONECT      H11    1 CAL
CONECT      H12    1 CAM
END   
HET    9HK             32
HETNAM     9HK 4-[(4-nitrophenyl)methyl]benzenesulfonamide
FORMUL      9HK    C13 H12 N2 O4 S1

RESIDUE   9HL     45
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  N03  H02
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 N01  C04  H05
CONECT      C1'    3 C2'  C23  C6'
CONECT      N11    2 C12  C16
CONECT      C12    3 N03  N11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  C17
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20 HN19
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C1'  C21  C22  H23
CONECT      C3'    3 C2'  C4'  F7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      F7'    1 C3'
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    9HL             45
HETSYN     9HL 2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPH
HETSYN   2 9HL ENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE
HETNAM     9HL N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-
HETNAM   2 9HL (1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
FORMUL      9HL    C19 H20 F1 N5

RESIDUE   9HN     64
CONECT      CBG    4 CBF  HBI  HBG  HBH
CONECT      CBF    4 CBG  CBH  CBI  OBD
CONECT      CBH    4 CBF  HBJ  HBK  HBL
CONECT      CBI    4 CBF  HBN  HBO  HBM
CONECT      OBD    2 CBF  CBA
CONECT      CBA    3 OBD  OBE  CBD
CONECT      OBE    1 CBA
CONECT      CBD    4 CBA  CAZ  CAF  H1
CONECT      CAZ    4 CBD  CBB  HA0  HA1
CONECT      CBB    3 CAZ  CBC  HBB
CONECT      CBC    3 CBB  HBC  HBD
CONECT      CAF    4 CBD  NAE  CAG  HAF
CONECT      NAE    2 CAF  CAD
CONECT      CAG    3 CAF  NAH  NAA
CONECT      NAH    2 CAG  NAI
CONECT      NAI    2 NAH  CAJ
CONECT      CAJ    3 NAI  CAU  NAA
CONECT      CAU    4 CAJ  HAV  HAW  HAU
CONECT      NAA    3 CAG  CAJ  CAB
CONECT      CAB    3 NAA  CAQ  CAC
CONECT      CAQ    3 CAB  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  OAV  CAT
CONECT      OAV    2 CAS  CAW
CONECT      CAW    4 OAV  HAX  HAY  HAZ
CONECT      CAT    3 CAS  CAC  HAT
CONECT      CAC    3 CAB  CAT  CAD
CONECT      CAD    3 NAE  CAC  CAK
CONECT      CAK    3 CAD  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CLA  CAO
CONECT      CLA    1 CAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  HAP
CONECT      HBI    1 CBG
CONECT      HBG    1 CBG
CONECT      HBH    1 CBG
CONECT      HBJ    1 CBH
CONECT      HBK    1 CBH
CONECT      HBL    1 CBH
CONECT      HBN    1 CBI
CONECT      HBO    1 CBI
CONECT      HBM    1 CBI
CONECT      H1     1 CBD
CONECT      HA0    1 CAZ
CONECT      HA1    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBC
CONECT      HAF    1 CAF
CONECT      HAV    1 CAU
CONECT      HAW    1 CAU
CONECT      HAU    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAX    1 CAW
CONECT      HAY    1 CAW
CONECT      HAZ    1 CAW
CONECT      HAT    1 CAT
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
END   
HET    9HN             64
HETNAM     9HN ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-m
HETNAM   2 9HN ethoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzod
HETNAM   3 9HN iazepin-4-yl]pent-4-enoate
FORMUL      9HN    C27 H29 Cl1 N4 O3

RESIDUE   9HO     53
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3  H12C H22C
CONECT      C3     4 C2   C4  H13C H23C
CONECT      C4     4 C3   C5  H14C H24C
CONECT      C5     4 C4   C6  H15C H25C
CONECT      C6     4 C5   C7  H16C H26C
CONECT      C7     4 C6   C8  H17C H27C
CONECT      C8     4 C7   C9  H18C H28C
CONECT      C9     4 C8   C10  O3   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H114 H214
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C16  C18 H117 H217
CONECT      C18    4 C17 H118 H218 H318
CONECT      O3     2 C9   H3
CONECT      H1     1 O1
CONECT     H12C    1 C2
CONECT     H22C    1 C2
CONECT     H13C    1 C3
CONECT     H23C    1 C3
CONECT     H14C    1 C4
CONECT     H24C    1 C4
CONECT     H15C    1 C5
CONECT     H25C    1 C5
CONECT     H16C    1 C6
CONECT     H26C    1 C6
CONECT     H17C    1 C7
CONECT     H27C    1 C7
CONECT     H18C    1 C8
CONECT     H28C    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 O3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
END   
HET    9HO             53
HETNAM     9HO (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
FORMUL      9HO    C18 H32 O3

RESIDUE   9HP     33
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   N5   HC4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   HC6
CONECT      C10    3 C1   C11  C16
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      C16    3 C10  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C11  C18
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  O32
CONECT      O32    2 C27  H32
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 O32
END   
HET    9HP             33
HETNAM     9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE
FORMUL      9HP    C18 H12 N2 O1

RESIDUE   9HQ     55
CONECT      CBE    4 CBD  HBJ  HBI  HBH
CONECT      CBD    4 CBE  NAZ  HBG  HBF
CONECT      NAZ    3 CBD  CAX  HBK
CONECT      CAX    3 NAZ  OBA  CAW
CONECT      OBA    1 CAX
CONECT      CAW    4 CAX  CAY  CAJ  HAY
CONECT      CAY    4 CAW  HA1  HA0  HAZ
CONECT      CAJ    4 CAW  NAI  CAK  HAJ
CONECT      NAI    2 CAJ  CAH
CONECT      CAK    3 CAJ  NAS  NAL
CONECT      NAS    2 CAK  NAT
CONECT      NAT    2 NAS  CAU
CONECT      CAU    3 NAT  CAV  NAL
CONECT      CAV    4 CAU  HAX  HAV  HAW
CONECT      NAL    3 CAK  CAU  CAM
CONECT      CAM    3 NAL  CAO  CAN
CONECT      CAO    3 CAM  CAP  HAO
CONECT      CAP    3 CAO  OBB  CAQ
CONECT      OBB    2 CAP  CBC
CONECT      CBC    4 OBB  HBC  HBD  HBE
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAN  HAR
CONECT      CAN    3 CAM  CAR  CAH
CONECT      CAH    3 NAI  CAN  CAE
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CLA  CAG
CONECT      CLA    1 CAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  HAF
CONECT      HBJ    1 CBE
CONECT      HBI    1 CBE
CONECT      HBH    1 CBE
CONECT      HBG    1 CBD
CONECT      HBF    1 CBD
CONECT      HBK    1 NAZ
CONECT      HAY    1 CAW
CONECT      HA1    1 CAY
CONECT      HA0    1 CAY
CONECT      HAZ    1 CAY
CONECT      HAJ    1 CAJ
CONECT      HAX    1 CAV
CONECT      HAV    1 CAV
CONECT      HAW    1 CAV
CONECT      HAO    1 CAO
CONECT      HBC    1 CBC
CONECT      HBD    1 CBC
CONECT      HBE    1 CBC
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
END   
HET    9HQ             55
HETNAM     9HQ (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methy
HETNAM   2 9HQ l-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-
HETNAM   3 9HQ ~{N}-ethyl-propanamide
FORMUL      9HQ    C23 H24 Cl1 N5 O2

RESIDUE   9HR     70
CONECT      N1     2 C15  C14
CONECT      N3     3 C20  C21  C22
CONECT      C4     3 C5   O    C3
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C25  C9
CONECT      C10    3 C14  N    C9
CONECT      C13    4 C11  O1   H3   H4
CONECT      C15    3 N1   N4   N2
CONECT      C17    4 C16  C18  H5   H6
CONECT      C20    4 N3   C19  H7   H8
CONECT      C21    4 N3   H9   H10  H11
CONECT      C22    4 N3   H12  H13  H14
CONECT      C24    3 C25  C14  C23
CONECT      F      1 C5
CONECT      O      2 C4   H15
CONECT      C3     3 C4   C2   H16
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H17  H18
CONECT      C      4 C1   H19  H20  H21
CONECT      C25    3 C8   C24  H22
CONECT      C14    3 N1   C10  C24
CONECT      N      3 C10  C11  H23
CONECT      C11    4 C13  N    C12  H24
CONECT      O1     2 C13  H25
CONECT      C12    4 C11  H26  H27  H28
CONECT      C9     3 C8   C10  H29
CONECT      C23    3 C24  N4   H30
CONECT      N4     2 C15  C23
CONECT      N2     3 C15  C16  H31
CONECT      C16    4 C17  N2   H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C20  C18  H36  H37
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 O
CONECT      H16    1 C3
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C25
CONECT      H23    1 N
CONECT      H24    1 C11
CONECT      H25    1 O1
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C9
CONECT      H30    1 C23
CONECT      H31    1 N2
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
END   
HET    9HR             70
HETNAM     9HR 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxida
HETNAM   2 9HR nylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoran
HETNAM   3 9HR yl-phenol
FORMUL      9HR    C26 H36 F N5 O2

RESIDUE   9HS     57
CONECT      C7     3 C6   C8   H5
CONECT      C9     3 N1   N    H6
CONECT      N1     2 C9   C8
CONECT      C2     3 N    C3   O1
CONECT      N2     3 C11  C12  C22
CONECT      C10    4 C    C11  H7   H8
CONECT      C4     3 C3   C5   H3
CONECT      C6     3 C7   C5   CL
CONECT      N      3 C9   C2   C1
CONECT      C      4 C10  O    C1   C23
CONECT      O      2 C    H
CONECT      C1     4 N    C    H2   H1
CONECT      C11    4 N2   C10  H10  H9
CONECT      C12    3 N2   C13  O2
CONECT      C13    4 C12  C14  H12  H11
CONECT      C14    4 C13  C15  C16  H13
CONECT      C15    4 C14  H16  H14  H15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 N2   C23  H23  H22
CONECT      C23    4 C    C22  H24  H25
CONECT      C3     3 C2   C4   C8
CONECT      C5     3 C4   C6   H4
CONECT      C8     3 C7   N1   C3
CONECT      O1     1 C2
CONECT      O2     1 C12
CONECT      CL     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H3     1 C4
CONECT      H      1 O
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H10    1 C11
CONECT      H9     1 C11
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H13    1 C14
CONECT      H16    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C22
CONECT      H22    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H4     1 C5
END   
HET    9HS             57
HETNAM     9HS 7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperid
HETNAM   2 9HS in-4-yl}methyl)quinazolin-4(3H)-one
FORMUL      9HS    C24 H26 Cl1 N3 O3

RESIDUE   9HT     58
CONECT      CAA    4 CAN  HAA  HAB  HAC
CONECT      CAN    4 CAA  NAS  HAT  HAU
CONECT      NAS    3 CAN  CAU  HBF
CONECT      CAU    3 NAS  OAE  CBD
CONECT      OAE    1 CAU
CONECT      CBD    4 CAU  CAO  CBE  HBD
CONECT      CAO    4 CBD  CAB  HAW  HAV
CONECT      CAB    4 CAO  HAD  HAF  HAE
CONECT      CBE    4 CBD  NAP  CBC  HBE
CONECT      NAP    2 CBE  CAV
CONECT      CBC    3 CBE  NAR  NBF
CONECT      NAR    2 CBC  NAQ
CONECT      NAQ    2 NAR  CAY
CONECT      CAY    3 NAQ  CAD  NBF
CONECT      CAD    4 CAY  HAJ  HAK  HAL
CONECT      NBF    3 CBC  CAY  CBB
CONECT      CBB    3 NBF  CAL  CBA
CONECT      CAL    3 CBB  CAI  HAR
CONECT      CAI    3 CAL  CAX  HAO
CONECT      CAX    3 CAI  OAT  CAM
CONECT      OAT    2 CAX  CAC
CONECT      CAC    4 OAT  HAG  HAH  HAI
CONECT      CAM    3 CAX  CBA  HAS
CONECT      CBA    3 CBB  CAM  CAV
CONECT      CAV    3 NAP  CBA  CAZ
CONECT      CAZ    3 CAV  CAJ  CAK
CONECT      CAJ    3 CAZ  CAG  HAP
CONECT      CAG    3 CAJ  CAW  HAM
CONECT      CAW    3 CAG  CL   CAH
CONECT      CL     1 CAW
CONECT      CAH    3 CAW  CAK  HAN
CONECT      CAK    3 CAZ  CAH  HAQ
CONECT      HAA    1 CAA
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAT    1 CAN
CONECT      HAU    1 CAN
CONECT      HBF    1 NAS
CONECT      HBD    1 CBD
CONECT      HAW    1 CAO
CONECT      HAV    1 CAO
CONECT      HAD    1 CAB
CONECT      HAF    1 CAB
CONECT      HAE    1 CAB
CONECT      HBE    1 CBE
CONECT      HAJ    1 CAD
CONECT      HAK    1 CAD
CONECT      HAL    1 CAD
CONECT      HAR    1 CAL
CONECT      HAO    1 CAI
CONECT      HAG    1 CAC
CONECT      HAH    1 CAC
CONECT      HAI    1 CAC
CONECT      HAS    1 CAM
CONECT      HAP    1 CAJ
CONECT      HAM    1 CAG
CONECT      HAN    1 CAH
CONECT      HAQ    1 CAK
END   
HET    9HT             58
HETNAM     9HT (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methy
HETNAM   2 9HT l-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-
HETNAM   3 9HT ~{N}-ethyl-butanamide
FORMUL      9HT    C24 H26 Cl1 N5 O2

RESIDUE   9HU     47
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H04
CONECT      C07    3 C04  C08  O02
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  O01
CONECT      C11    3 C08  C12  H05
CONECT      C12    3 C11  C13  N
CONECT      C13    3 C12  C14  O04
CONECT      C14    3 C09  C13  O03
CONECT      O01    1 C10
CONECT      O02    1 C07
CONECT      O03    2 C14  H06
CONECT      O04    2 C13  H07
CONECT      N      3 C12  S    H08
CONECT      S      4 N    O05  C15  O06
CONECT      O05    1 S
CONECT      C15    3 S    C16  C20
CONECT      O06    1 S
CONECT      C16    3 C15  C17  O07
CONECT      C17    3 C16  C18  H09
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C15  C19  H12
CONECT      O07    2 C16  C21
CONECT      C21    3 O07  C    O
CONECT      C      4 C21  H    H14  H13
CONECT      O      1 C21
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C06
CONECT      H05    1 C11
CONECT      H06    1 O03
CONECT      H07    1 O04
CONECT      H08    1 N
CONECT      H09    1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H      1 C
CONECT      H14    1 C
CONECT      H13    1 C
END   
HET    9HU             47
HETSYN     9HU 2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-
HETSYN   2 9HU yl)sulfamoyl)phenyl acetate
HETNAM     9HU 2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl
HETNAM   2 9HU )sulfamoyl]phenyl acetate
FORMUL      9HU    C22 H15 N1 O8 S1

RESIDUE   9HV     56
CONECT      C10    4 C11  C08  N13  H1
CONECT      C11    4 C10  O12  H2   H3
CONECT      C14    4 C15  N13  H4   H5
CONECT      C15    4 C14  P16  H6   H7
CONECT      O18    2 P16  H8
CONECT      C20    4 C21  C07  N13  H9
CONECT      C21    4 C20  O22  H10  H11
CONECT      O24    2 C23  H12
CONECT      C02    4 C03  O01  H13  H14
CONECT      C03    4 C02  C27  O04  H15
CONECT      C05    4 C23  O04  O06  H16
CONECT      C07    4 C20  C08  O06  H17
CONECT      C08    4 C10  C07  O09  H18
CONECT      C23    4 O24  C05  C25  H19
CONECT      C25    4 C23  C27  O26  H20
CONECT      C27    4 C03  C25  O28  H21
CONECT      N13    3 C10  C14  C20
CONECT      O01    2 C02  H23
CONECT      O04    2 C03  C05
CONECT      O06    2 C05  C07
CONECT      O09    2 C08  H24
CONECT      O12    2 C11  H25
CONECT      O17    2 P16  H26
CONECT      O19    1 P16
CONECT      O22    2 C21  H27
CONECT      O26    2 C25  H28
CONECT      O28    2 C27  H29
CONECT      P16    4 C15  O18  O17  O19
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
xxCONECT      H8     1 O18
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 O24
CONECT      H13    1 C02
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H23    1 O01
CONECT      H24    1 O09
CONECT      H25    1 O12
xxCONECT      H26    1 O17
CONECT      H27    1 O22
CONECT      H28    1 O26
CONECT      H29    1 O28
END   
HET    9HV             56
HETNAM     9HV {2-[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydro
HETNAM   2 9HV xy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphon
HETNAM   3 9HV ic acid
FORMUL      9HV    C14 H28 N1 O12 P1

RESIDUE   9HW     55
CONECT      CBC    4 CBB  HBD  HBE  HBF
CONECT      CBB    4 CBC  NAZ  HBB  HBC
CONECT      NAZ    3 CBB  CAX  HBJ
CONECT      CAX    3 NAZ  OBA  CAW
CONECT      OBA    1 CAX
CONECT      CAW    4 CAX  CAY  CAJ  HAY
CONECT      CAY    4 CAW  HA0  HA1  HAZ
CONECT      CAJ    4 CAW  NAI  CAK  HAJ
CONECT      NAI    2 CAJ  CAH
CONECT      CAK    3 CAJ  NAS  NAL
CONECT      NAS    2 CAK  NAT
CONECT      NAT    2 NAS  CAU
CONECT      CAU    3 NAT  CAV  NAL
CONECT      CAV    4 CAU  HAW  HAX  HAV
CONECT      NAL    3 CAK  CAU  CAM
CONECT      CAM    3 NAL  CAO  CAN
CONECT      CAO    3 CAM  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  OBD  CAR
CONECT      OBD    2 CAQ  CBE
CONECT      CBE    4 OBD  HBI  HBG  HBH
CONECT      CAR    3 CAQ  CAN  HAR
CONECT      CAN    3 CAM  CAR  CAH
CONECT      CAH    3 NAI  CAN  CAE
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CLA  CAG
CONECT      CLA    1 CAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  HAF
CONECT      HBD    1 CBC
CONECT      HBE    1 CBC
CONECT      HBF    1 CBC
CONECT      HBB    1 CBB
CONECT      HBC    1 CBB
CONECT      HBJ    1 NAZ
CONECT      HAY    1 CAW
CONECT      HA0    1 CAY
CONECT      HA1    1 CAY
CONECT      HAZ    1 CAY
CONECT      HAJ    1 CAJ
CONECT      HAW    1 CAV
CONECT      HAX    1 CAV
CONECT      HAV    1 CAV
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HBI    1 CBE
CONECT      HBG    1 CBE
CONECT      HBH    1 CBE
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
END   
HET    9HW             55
HETNAM     9HW (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methy
HETNAM   2 9HW l-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-
HETNAM   3 9HW ~{N}-ethyl-propanamide
FORMUL      9HW    C23 H24 Cl1 N5 O2

RESIDUE   9HX     15
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    9HX             15
HETNAM     9HX 9-DEAZAHYPOXANTHINE
FORMUL      9HX    C6 H5 N3 O1

RESIDUE   9HY     60
CONECT      C26    4 C25  H1   H2   H3
CONECT      C25    3 C26  N3   O5
CONECT      C27    4 N3   H4   H5   H6
CONECT      N4     1 C23
CONECT      C24    4 C14  H7   H8   H9
CONECT      C22    3 C21  C16  H10
CONECT      C21    3 C22  C20  H11
CONECT      N3     3 C25  C27  C17
CONECT      C23    2 N4   C20
CONECT      C20    3 C21  C23  C19
CONECT      C1     3 C2   C6   H12
CONECT      C2     3 C1   C3   O2
CONECT      C7     4 C8   O2   H13  H14
CONECT      C6     3 C1   C5   H15
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 C5   C3   H17
CONECT      C3     3 C2   C4   O1
CONECT      C8     4 C7   N1   H18  H19
CONECT      C9     3 N1   N2   O3
CONECT      C10    3 C11  N2   O4
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C11  N1   H21
CONECT      C13    3 O1   C14  C18
CONECT      O2     2 C2   C7
CONECT      O1     2 C3   C13
CONECT      N1     3 C8   C9   C12
CONECT      C14    3 C24  C13  C15
CONECT      N2     3 C9   C10  H22
CONECT      C15    3 C14  C19  C16
CONECT      C19    3 C20  C15  H23
CONECT      O5     1 C25
CONECT      C16    3 C22  C15  C17
CONECT      C17    3 N3   C16  C18
CONECT      C18    3 C13  C17  H24
CONECT      O4     1 C10
CONECT      O3     1 C9
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C22
CONECT      H11    1 C21
CONECT      H12    1 C1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 N2
CONECT      H23    1 C19
CONECT      H24    1 C18
END   
HET    9HY             60
HETNAM     9HY N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   2 9HY )-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methyla
HETNAM   3 9HY cetamide
FORMUL      9HY    C27 H24 N4 O5

RESIDUE   9HZ     55
CONECT      CBE    4 OBC  HBF  HBE  HBG
CONECT      OBC    2 CBE  CAZ
CONECT      CAZ    3 OBC  OBD  CAY
CONECT      OBD    1 CAZ
CONECT      CAY    4 CAZ  CBA  CAJ  HA0
CONECT      CBA    4 CAY  CBB  HBB  HBA
CONECT      CBB    3 CBA  CBF  HBC
CONECT      CBF    3 CBB  HBH  H2
CONECT      CAJ    4 CAY  NAI  CAK  HAJ
CONECT      NAI    2 CAJ  CAH
CONECT      CAK    3 CAJ  NAU  NAL
CONECT      NAU    2 CAK  NAV
CONECT      NAV    2 NAU  CAW
CONECT      CAW    3 NAV  CAX  NAL
CONECT      CAX    4 CAW  HAZ  HAX  HAY
CONECT      NAL    3 CAK  CAW  CAM
CONECT      CAM    3 NAL  CAO  CAN
CONECT      CAO    3 CAM  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  OAS  CAR
CONECT      OAS    2 CAQ  CAT
CONECT      CAT    4 OAS  HAT  HAU  HAV
CONECT      CAR    3 CAQ  CAN  HAR
CONECT      CAN    3 CAM  CAR  CAH
CONECT      CAH    3 NAI  CAN  CAE
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CLA  CAG
CONECT      CLA    1 CAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  HAF
CONECT      HBF    1 CBE
CONECT      HBE    1 CBE
CONECT      HBG    1 CBE
CONECT      HA0    1 CAY
CONECT      HBB    1 CBA
CONECT      HBA    1 CBA
CONECT      HBC    1 CBB
CONECT      HBH    1 CBF
CONECT      H2     1 CBF
CONECT      HAJ    1 CAJ
CONECT      HAZ    1 CAX
CONECT      HAX    1 CAX
CONECT      HAY    1 CAX
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAU    1 CAT
CONECT      HAV    1 CAT
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
END   
HET    9HZ             55
HETNAM     9HZ methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-
HETNAM   2 9HZ 1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin
HETNAM   3 9HZ -4-yl]pent-4-enoate
FORMUL      9HZ    C24 H23 Cl1 N4 O3

RESIDUE   9I0     48
CONECT      N      3 C2   C3   C8
CONECT      C      4 C1   C2   C4   H1
CONECT      O      1 C8
CONECT      C1     4 C    C3   C5   H2
CONECT      O1     2 C12  H3
CONECT      C2     4 N    C    H4   H5
CONECT      O2     1 C12
CONECT      C3     4 N    C1   H6   H7
CONECT      C4     4 C    C6   H8   H9
CONECT      C5     4 C1   C7   H10  H11
CONECT      C6     4 C4   C7   H12  H13
CONECT      C7     4 C5   C6   H14  H15
CONECT      C8     3 N    O    C9
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   C11  C12  H18
CONECT      C11    4 C10  C13  H19  H20
CONECT      C12    3 O1   O2   C10
CONECT      C13    3 C11  C14  C15
CONECT      C14    3 C13  C16  H21
CONECT      C15    3 C13  C17  H22
CONECT      C16    3 C14  C18  H23
CONECT      C17    3 C15  C18  H24
CONECT      C18    3 C16  C17  H25
CONECT      H1     1 C
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
END   
HET    9I0             48
HETSYN     9I0 Mitiglinide
HETNAM     9I0 (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2
HETNAM   2 9I0 -yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid
FORMUL      9I0    C19 H25 N O3

RESIDUE   9I2     47
CONECT      N1     2 C15  C14
CONECT      N3     2 C15  C16
CONECT      C4     3 C5   O    C3
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   C18  C9
CONECT      C10    3 C14  C9   N
CONECT      C13    4 C11  O1   H2   H3
CONECT      C15    3 N1   N3   N2
CONECT      C17    3 C18  C16  C14
CONECT      F      1 C5
CONECT      O      2 C4   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H6   H7
CONECT      C      4 C1   H8   H9   H10
CONECT      C18    3 C8   C17  H11
CONECT      C16    3 N3   C17  H12
CONECT      N2     3 C15  H13  H14
CONECT      C14    3 N1   C10  C17
CONECT      C9     3 C8   C10  H15
CONECT      N      3 C10  C11  H16
CONECT      C11    4 C13  N    C12  H17
CONECT      C12    4 C11  H18  H19  H20
CONECT      O1     2 C13  H21
CONECT      H1     1 C6
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 O
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C18
CONECT      H12    1 C16
CONECT      H13    1 N2
CONECT      H14    1 N2
CONECT      H15    1 C9
CONECT      H16    1 N
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 O1
END   
HET    9I2             47
HETNAM     9I2 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]qui
HETNAM   2 9I2 nazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
FORMUL      9I2    C19 H21 F N4 O2

RESIDUE   9I4     97
CONECT      C10    4 C11  N09 H101 H102
CONECT      C13    3 C12  C14  C30
CONECT      C15    2 C14  C16
CONECT      C17    3 C22  C16  C18
CONECT      C22    3 C17  C28  C23
CONECT      C24    3 C26  C23  C25
CONECT      C26    3 C24  C27 H261
CONECT      C28    3 C22  C27  O29
CONECT      C02    3 C35  N03  O01
CONECT      C04    4 C05  N03 H042 H041
CONECT      C05    4 C04  N06 H051 H052
CONECT      C07    4 C08  N06 H072 H071
CONECT      C08    4 C07  N09 H082 H081
CONECT      C11    3 C10  C12  C32
CONECT      C12    3 C13  C11 H121
CONECT      C14    2 C13  C15
CONECT      C16    3 C15  C17  O29
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  O20  O21
CONECT      C23    3 C22  C24 H231
CONECT      C25    4 C24 H253 H252 H251
CONECT      C27    3 C26  C28 H271
CONECT      C30    3 C13  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C11  C31 H321
CONECT      C33    4 C34  N09 H332 H331
CONECT      C34    4 C33  N06 H342 H341
CONECT      C35    3 C02  C36  C56
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38  C54
CONECT      C38    2 C37  C39
CONECT      C39    2 C38  C40
CONECT      C40    3 C39  C41  O53
CONECT      C41    3 C40  C42  C46
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    3 C42  O44  O45
CONECT      C46    3 C41  C47  C52
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49  C50
CONECT      C49    4 C48 H491 H493 H492
CONECT      C50    3 C48  C51 H501
CONECT      C51    3 C50  C52 H511
CONECT      C52    3 C46  C51  O53
CONECT      C54    3 C37  C55 H541
CONECT      C55    3 C54  C56 H551
CONECT      C56    3 C35  C55 H561
CONECT      N03    3 C02  C04 H031
CONECT      N06    3 C05  C07  C34
CONECT      N09    3 C10  C08  C33
CONECT      O01    1 C02
CONECT      O20    2 C19  H3
CONECT      O21    1 C19
CONECT      O29    2 C28  C16
CONECT      O44    2 C43  H4
CONECT      O45    1 C43
CONECT      O53    2 C40  C52
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H261    1 C26
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H361    1 C36
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H471    1 C47
CONECT     H491    1 C49
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H511    1 C51
CONECT     H541    1 C54
CONECT     H551    1 C55
CONECT     H561    1 C56
CONECT     H031    1 N03
CONECT      H3     1 O20
CONECT      H4     1 O44
END   
HET    9I4             97
HETNAM     9I4 (2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofu
HETNAM   2 9I4 ran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)
HETNAM   3 9I4 phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
FORMUL      9I4    C46 H41 N3 O7

RESIDUE   9I5     33
CONECT      N1     3 C7   H1   H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N    H4
CONECT      C7     3 N1   N2   N
CONECT      C8     3 C5   C1   N2
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  H6
CONECT      O1     2 C12  H7
CONECT      C12    3 C13  O1   C11
CONECT      C11    3 C10  C12  H8
CONECT      C14    3 C13  C9   H9
CONECT      C9     3 C10  C14  C3
CONECT      C3     3 C4   C9   C2
CONECT      C2     3 C3   C1   H10
CONECT      C1     3 C8   C2   O
CONECT      O      2 C1   C
CONECT      C      4 O    H11  H12  H13
CONECT      N2     2 C7   C8
CONECT      N      2 C6   C7
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 O1
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C2
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    9I5             33
HETNAM     9I5 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol
FORMUL      9I5    C15 H13 N3 O2

RESIDUE   9I6     76
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   N8   H4   H33
CONECT      N8     3 C7   C9   H29
CONECT      C9     3 C2   N8   O10
CONECT      O10    1 C9
CONECT      C11    3 C5   C12  C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    4 C13  N18  H9   H10
CONECT      N18    3 C17  C19  C24
CONECT      C19    4 N18  C20  H11  H12
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  C23  H17  H18
CONECT      C23    4 C22  N31  H19  H20
CONECT      C24    3 N18  C25  O26
CONECT      C25    4 C24  C27  N30  H21
CONECT      O26    1 C24
CONECT      C27    4 C25  C28  O29  H22
CONECT      C28    4 C27  H23  H24  H25
CONECT      O29    2 C27  H26
CONECT      N30    3 C25  H27  H28
CONECT      N31    3 C23  C32  C36
CONECT      C32    3 N31  C33  O43
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  N35  C40
CONECT      N35    2 C34  C36
CONECT      C36    3 N31  N35  H30
CONECT      C37    3 C33  C38  H31
CONECT      C38    3 C37  C39  CL1
CONECT      C39    3 C38  C40  BR1
CONECT      C40    3 C34  C39  H32
CONECT      BR1    1 C39
CONECT      CL1    1 C38
CONECT      O43    1 C32
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 O29
CONECT      H27    1 N30
CONECT      H28    1 N30
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C40
CONECT      H29    1 N8
CONECT      H33    1 C7
END   
HET    9I6             76
HETNAM     9I6 (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidany
HETNAM   2 9I6 lidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxid
HETNAM   3 9I6 anylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butana
HETNAM   4 9I6 mide
FORMUL      9I6    C32 H33 Br1 Cl1 N5 O4

RESIDUE   9I7     69
CONECT      C18    4 C16  H1   H2   H3
CONECT      C16    4 C18  C17  C15  C19
CONECT      C17    4 C16  H4   H5   H6
CONECT      C12    4 C11  C29  N13  H7
CONECT      C14    3 C15  N13  O23
CONECT      C11    3 C12  N10  O30
CONECT      C3     4 C4   C2   H8   H9
CONECT      C4     4 C3   C5   C8   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   N7   H13  H14
CONECT      C1     3 C2   N31  H15
CONECT      C2     4 C3   C1   N10  H16
CONECT      N7     3 C6   C8   H17
CONECT      C8     3 C4   N7   O9
CONECT      C15    4 C16  C14  N20  H18
CONECT      C19    4 C16  H19  H20  H21
CONECT      C21    3 C32  N20  O22
CONECT      C24    4 C25  N13  H22  H23
CONECT      C25    4 C24  C26  C29  H24
CONECT      C26    4 C25  C27  C28  C29
CONECT      C27    4 C26  H25  H26  H27
CONECT      C28    4 C26  H28  H29  H30
CONECT      C29    4 C12  C25  C26  H31
CONECT      C32    4 C21  F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      N10    3 C11  C2   H32
CONECT      N13    3 C12  C14  C24
CONECT      N20    3 C15  C21  H33
CONECT      N31    2 C1   H34
CONECT      O22    1 C21
CONECT      O23    1 C14
CONECT      O30    1 C11
CONECT      O9     1 C8
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C12
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 N7
CONECT      H18    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 N10
CONECT      H33    1 N20
CONECT      H34    1 N31
END   
HET    9I7             69
HETNAM     9I7 (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3
HETNAM   2 9I7 -yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroa
HETNAM   3 9I7 cetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
FORMUL      9I7    C23 H34 F3 N5 O4

RESIDUE   9I8     43
CONECT      N1     3 C7   C8   H1
CONECT      N3     3 C10  C11  N2
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   N    H3
CONECT      C7     3 N1   N4   N
CONECT      C8     3 N1   C11  C9
CONECT      C10    4 N3   H4   H5   H6
CONECT      C13    3 C14  C18  C3
CONECT      C15    3 C16  C14  H7
CONECT      C17    3 C16  C18  H8
CONECT      O1     2 C16  H9
CONECT      C16    3 C15  C17  O1
CONECT      C14    3 C13  C15  H10
CONECT      C18    3 C13  C17  H11
CONECT      C3     3 C4   C13  C2
CONECT      C2     3 C3   C1   H12
CONECT      C12    3 C5   C1   N4
CONECT      C1     3 C2   C12  O
CONECT      O      2 C1   C
CONECT      C      4 O    H13  H14  H15
CONECT      N4     2 C7   C12
CONECT      N      2 C6   C7
CONECT      C11    3 N3   C8   H16
CONECT      N2     2 N3   C9
CONECT      C9     3 C8   N2   H17
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 O1
CONECT      H10    1 C14
CONECT      H11    1 C18
CONECT      H12    1 C2
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C11
CONECT      H17    1 C9
END   
HET    9I8             43
HETNAM     9I8 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-
HETNAM   2 9I8 6-yl]phenol
FORMUL      9I8    C19 H17 N5 O2

RESIDUE   9I9     72
CONECT      F2     1 C24
CONECT      C24    4 F2   F    F1   C23
CONECT      F      1 C24
CONECT      F1     1 C24
CONECT      C23    3 C24  C22  C25
CONECT      C22    3 C23  C21  H1
CONECT      C21    3 C22  C20  H2
CONECT      C25    3 C23  C26  H3
CONECT      C26    3 C25  C20  H4
CONECT      C20    3 C21  C26  C19
CONECT      C19    3 C20  C18  C27
CONECT      C18    3 C19  C17  H5
CONECT      C27    3 C19  C28  H6
CONECT      C28    3 C27  C29  H7
CONECT      C29    3 C28  C17  H8
CONECT      C17    3 C18  C29  C12
CONECT      C12    4 C17  N3   C11  H9
CONECT      N3     3 C12  C13  H10
CONECT      C13    3 N3   O3   C14
CONECT      O3     1 C13
CONECT      C14    4 C13  N4   C15  H11
CONECT      N4     3 C14  H12  H13
CONECT      C15    4 C14  C16  O2   H15
CONECT      C16    4 C15  H16  H17  H18
CONECT      O2     2 C15  H19
CONECT      C11    4 C12  N2   H20  H21
CONECT      N2     3 C11  C    H22
CONECT      C      3 N2   O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   H23  H24
CONECT      C2     4 C1   N    H25  H26
CONECT      N      3 C2   C10  C3
CONECT      C10    3 N    O1   C9
CONECT      O1     1 C10
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   N1   C5
CONECT      N1     2 C4   C3
CONECT      C3     3 N    N1   H27
CONECT      C8     3 C9   C7   H28
CONECT      C7     3 C8   CL1  C6
CONECT      CL1    1 C7
CONECT      C6     3 C7   CL   C5
CONECT      CL     1 C6
CONECT      C5     3 C4   C6   H29
CONECT      H1     1 C22
CONECT      H2     1 C21
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C18
CONECT      H6     1 C27
CONECT      H7     1 C28
CONECT      H8     1 C29
CONECT      H9     1 C12
CONECT      H10    1 N3
CONECT      H11    1 C14
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 O2
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 N2
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C8
CONECT      H29    1 C5
END   
HET    9I9             72
HETNAM     9I9 (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxi
HETNAM   2 9I9 danylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(tri
HETNAM   3 9I9 fluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
FORMUL      9I9    C30 H28 Cl2 F3 N5 O4

RESIDUE   9IB     77
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   H4   H5   H6
CONECT      O5     1 C4
CONECT      C8     4 C6   S9   H7   H8
CONECT      C10    4 C11  S9   H9   H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  C17
CONECT      C19    3 C20  C18  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C17  H16
CONECT      O28    2 C26  C29
CONECT      C30    4 C29  N32  C44  H17
CONECT      C33    3 C35  N32  O34
CONECT      C35    4 C33  C37  N40  H18
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 O5   N2   C6
CONECT      C6     4 C8   C4   N46  H19
CONECT      S9     2 C8   C10
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 C19  C17  H20
CONECT      C23    3 C21  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H21
CONECT      C26    3 C12  O28  O27
CONECT      O27    1 C26
CONECT      C29    4 O28  C30  H22  H23
CONECT      N32    3 C30  C33  H24
CONECT      O34    1 C33
CONECT      C37    4 C35  C38  H25  H26
CONECT      C38    4 C37  C39  H27  H28
CONECT      C39    4 C38  N40  H29  H30
CONECT      N40    3 C35  C39  C41
CONECT      C41    3 N40  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 C41  H31  H32  H33
CONECT      C44    3 C30  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C6   C44  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C30
CONECT      H18    1 C35
CONECT      H19    1 C6
CONECT      H20    1 C18
CONECT      H21    1 O25
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 N32
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C43
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 N46
END   
HET    9IB             77
HETNAM     9IB 3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyr
HETNAM   2 9IB rolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-
HETNAM   3 9IB oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-tri
HETNAM   4 9IB en-16-yl]benzoic acid
FORMUL      9IB    C30 H34 N4 O8 S

RESIDUE   9IC     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      C13    4 C9   N14  C22  H10
CONECT      N14    3 C13  C15  H11
CONECT      C15    3 N14  C16  O17
CONECT      C16    4 C15  C18  N19  H12
CONECT      O17    1 C15
CONECT      C18    4 C16  O20  C21  H13
CONECT      N19    3 C16  H14  H15
CONECT      O20    2 C18  H17
CONECT      C21    4 C18  H18  H19  H20
CONECT      C22    4 C13  N23  H21  H22
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  O40
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  N27  H26  H27
CONECT      N27    3 C26  C28  C32
CONECT      C28    3 N27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  C33
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 N27  C31  O37
CONECT      C33    3 C30  C34  H29
CONECT      C34    3 C33  C35  BR1
CONECT      C35    3 C34  C36  CL1
CONECT      C36    3 C31  C35  H30
CONECT      O37    1 C32
CONECT      CL1    1 C35
CONECT      BR1    1 C34
CONECT      O40    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N14
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 N19
CONECT      H15    1 N19
CONECT      H17    1 O20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 N23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C33
CONECT      H30    1 C36
END   
HET    9IC             69
HETNAM     9IC (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4
HETNAM   2 9IC -oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phe
HETNAM   3 9IC nylphenyl)ethyl]-3-oxidanyl-butanamide
FORMUL      9IC    C29 H29 Br1 Cl1 N5 O4

RESIDUE   9ID     54
CONECT      N1     3 C3   C2   H1
CONECT      N3     2 C5   C6
CONECT      C4     3 C5   N2   H2
CONECT      C5     3 N3   C4   C8
CONECT      C6     3 N3   C7   C3
CONECT      C7     3 C6   N4   O
CONECT      C8     3 C5   C13  C9
CONECT      C10    4 C11  C9   H3   H4
CONECT      C13    4 C8   C12  H5   H6
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C18  C16  H7
CONECT      C20    3 C15  C19  H8
CONECT      C21    3 C2   N6   H9
CONECT      O1     1 C14
CONECT      C14    3 C15  O1   N5
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C16    3 C15  C17  H12
CONECT      N5     3 C14  C12  H13
CONECT      C12    4 C13  N5   C11  H14
CONECT      C11    4 C10  C12  H15  H16
CONECT      C9     3 C8   C10  H17
CONECT      N2     2 C4   C3
CONECT      N4     3 C7   H18  H19
CONECT      O      1 C7
CONECT      C3     3 N1   C6   N2
CONECT      C2     3 N1   C21  C1
CONECT      C1     3 C2   N    H20
CONECT      N6     2 C21  N
CONECT      N      3 C1   N6   C
CONECT      C      4 N    H21  H22  H23
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C16
CONECT      H13    1 N5
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 N4
CONECT      H19    1 N4
CONECT      H20    1 C1
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    9ID             54
HETNAM     9ID 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-
HETNAM   2 9ID pyrazol-4-yl)amino]pyrazine-2-carboxamide
FORMUL      9ID    C22 H23 N7 O2

RESIDUE   9IE     46
CONECT      N1     3 C6   C19  C7
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   O    H3   H4
CONECT      C4     3 C18  N    C5
CONECT      C6     3 N1   C8   C5
CONECT      C8     3 C6   C9   H5
CONECT      C11    3 C15  N2   C12
CONECT      C15    3 C11  C16  C14
CONECT      O1     1 C19
CONECT      C19    3 N1   O1   C18
CONECT      C18    3 C4   C19  O
CONECT      O      2 C3   C18
CONECT      N      3 C4   C1   H6
CONECT      C1     4 C2   N    C    H7
CONECT      C      4 C1   H8   H9   H10
CONECT      C7     4 N1   H11  H12  H13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C17  N2
CONECT      C17    3 C10  C5   H15
CONECT      C5     3 C4   C6   C17
CONECT      N2     3 C11  C10  H16
CONECT      C16    2 C15  N4
CONECT      N4     1 C16
CONECT      C14    3 C15  CL   N3
CONECT      CL     1 C14
CONECT      N3     2 C14  C13
CONECT      C13    3 N3   C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 N
CONECT      H7     1 C1
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C17
CONECT      H16    1 N2
CONECT      H17    1 C13
CONECT      H18    1 C12
END   
HET    9IE             46
HETNAM     9IE 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3
HETNAM   2 9IE ,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino
HETNAM   3 9IE ]pyridine-3-carbonitrile
FORMUL      9IE    C20 H18 Cl N5 O2

RESIDUE   9IF     54
CONECT      C11    3 O1   N2   C10
CONECT      C13    3 C12  O2   O3
CONECT      C14    3 C19  C15  O5
CONECT      C16    3 C17  C15  H1
CONECT      C17    3 C16  C18  O7
CONECT      C18    3 C17  C19  H2
CONECT      C19    3 C14  C18  H3
CONECT      C21    3 C22  C20  H4
CONECT      C22    3 C21  C23  H5
CONECT      C23    3 C22  C24  H6
CONECT      C24    3 C23  C25  H7
CONECT      C25    3 C24  C20  H8
CONECT      C1     4 O6   H9   H10  H11
CONECT      C2     3 C3   N1   O6
CONECT      O1     1 C11
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H12
CONECT      N1     2 C2   C10
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H13
CONECT      N2     3 C11  C12  H14
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C11  N1   C9
CONECT      C12    4 C13  N2   H16  H17
CONECT      O2     2 C13  H18
CONECT      C15    3 C14  C16  H19
CONECT      C20    3 C21  C25  O7
CONECT      O3     1 C13
CONECT      O6     2 C1   C2
CONECT      O4     2 C9   H20
CONECT      O5     2 C14  C5
CONECT      O7     2 C17  C20
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 N2
CONECT      H15    1 C7
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 O2
CONECT      H19    1 C15
CONECT      H20    1 O4
END   
HET    9IF             54
HETNAM     9IF 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinoli
HETNAM   2 9IF n-3-yl]carbonylamino]ethanoic acid
FORMUL      9IF    C25 H20 N2 O7

RESIDUE   9IG     43
CONECT      C13    4 C14  C12  H1   H2
CONECT      C14    4 C13  C15  H3   H4
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C15  C19 CL21
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  N11  H12
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H13
CONECT      C05    3 C04  C06  O09
CONECT      C06    3 C05  C07  H14
CONECT      C07    3 C06  C08  H15
CONECT      C08    3 C03  C07  H16
CONECT      C10    4 O09  H17  H18  H19
CONECT      C12    4 C13  N11  H20  H21
CONECT      N11    3 C02  C12  H22
CONECT      O09    2 C05  C10
CONECT     CL21    1 C20
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 N11
END   
HET    9IG             43
HETNAM     9IG 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]pro
HETNAM   2 9IG pan-1-amine
FORMUL      9IG    C18 H22 Cl1 N1 O1

RESIDUE   9IH     50
CONECT      C1     4 O    C    H1   H2
CONECT      N4     1 C18
CONECT      C5     4 C3   C4   H3   H4
CONECT      C6     3 C7   C20  N
CONECT      C7     3 C6   C8   C19
CONECT      C8     3 C7   C10  N1
CONECT      C10    3 C8   C11  H5
CONECT      C16    3 C17  CL   N3
CONECT      C17    3 C16  C18  C13
CONECT      C18    2 N4   C17
CONECT      C19    3 C7   C12  H6
CONECT      C20    3 C6   C21  O
CONECT      C21    3 C20  O1   N1
CONECT      C2     4 C3   N    C    H8
CONECT      C3     4 C5   C2   C4   H9
CONECT      C12    3 C19  C11  N2
CONECT      C14    3 C13  C15  H10
CONECT      O1     1 C21
CONECT      O      2 C1   C20
CONECT      N      3 C6   C2   H7
CONECT      C4     4 C5   C3   H11  H12
CONECT      C      4 C1   C2   F1   F
CONECT      F1     1 C
CONECT      F      1 C
CONECT      N1     3 C8   C21  C9
CONECT      C9     4 N1   H13  H14  H15
CONECT      C11    3 C10  C12  H16
CONECT      N2     3 C12  C13  H17
CONECT      C13    3 C17  C14  N2
CONECT      CL     1 C16
CONECT      N3     2 C16  C15
CONECT      C15    3 C14  N3   H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C19
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C14
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 N2
CONECT      H18    1 C15
CONECT      H7     1 N
END   
HET    9IH             50
HETNAM     9IH 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7
HETNAM   2 9IH -methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2
HETNAM   3 9IH ,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
FORMUL      9IH    C22 H18 Cl F2 N5 O2

RESIDUE   9II     53
CONECT      C16    3 C15  C17  H1
CONECT      C12    4 C13  N2   H2   H3
CONECT      C11    3 C10  O1   N2
CONECT      C10    3 C11  C9   N1
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C15  O5   C19
CONECT      C13    3 C12  O2   O3
CONECT      C6     3 C7   C5   H5
CONECT      C9     3 C10  C8   O4
CONECT      C1     4 O6   H6   H7   H8
CONECT      C2     3 C3   O6   N1
CONECT      C7     3 C6   C8   H9
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C6   C4   O5
CONECT      O6     2 C1   C2
CONECT      C8     3 C9   C7   C3
CONECT      N1     2 C10  C2
CONECT      O1     1 C11
CONECT      N2     3 C12  C11  H11
CONECT      O2     2 C13  H12
CONECT      O3     1 C13
CONECT      O4     2 C9   H13
CONECT      O5     2 C14  C5
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C14  C18  H15
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C20  C24  H20
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C15
CONECT      H5     1 C6
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C7
CONECT      H10    1 C4
CONECT      H11    1 N2
CONECT      H12    1 O2
CONECT      H13    1 O4
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
END   
HET    9II             53
HETNAM     9II 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin
HETNAM   2 9II -3-yl]carbonylamino]ethanoic acid
FORMUL      9II    C25 H20 N2 O6

RESIDUE   9IJ     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  C01
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C01    2 CD2  N01
CONECT      N01    1 C01
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    9IJ             24
HETNAM     9IJ 2-cyano-L-phenylalanine
FORMUL      9IJ    C10 H10 N2 O2

RESIDUE   9IK     37
CONECT      N1     2 C8   C9
CONECT      C2     3 C3   C1   H1
CONECT      N3     3 C11  C10  H2
CONECT      C4     3 C5   O    C15
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C17    3 C    C16  H5
CONECT      C      3 C17  C1   H6
CONECT      C16    3 C17  C3   H7
CONECT      C3     3 C2   C16  O
CONECT      C1     3 C2   C    H8
CONECT      O      2 C4   C3
CONECT      C15    3 C4   C14  H9
CONECT      C14    3 C15  C7   H10
CONECT      C7     3 C6   C14  N
CONECT      N      3 C7   C8   H11
CONECT      C8     3 N1   N    C13
CONECT      C13    3 C8   C12  C10
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 N3   C12  H13
CONECT      C10    3 N3   C13  N2
CONECT      N2     2 C10  C9
CONECT      C9     3 N1   N2   H14
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C17
CONECT      H6     1 C
CONECT      H7     1 C16
CONECT      H8     1 C1
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 N
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C9
END   
HET    9IK             37
HETNAM     9IK ~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-
HETNAM   2 9IK amine
FORMUL      9IK    C18 H14 N4 O

RESIDUE   9IL     61
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O6   C3
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   C3
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 N1   C9   C11
CONECT      C13    3 C12  O2   O3
CONECT      C14    3 C19  O5   C15
CONECT      C17    3 C16  C18  C28
CONECT      C19    3 C14  C26  C18
CONECT      C20    3 C21  C25  C28
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C23    3 C22  C24  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    4 C19  H8   H9   H10
CONECT      O6     2 C2   C1
CONECT      C3     3 C2   C4   C8
CONECT      C11    3 C10  O1   N2
CONECT      O1     1 C11
CONECT      N2     3 C11  C12  H11
CONECT      C12    4 C13  N2   H12  H13
CONECT      O2     1 C13
CONECT      O3     2 C13  H14
CONECT      O4     2 C9   H15
CONECT      O5     2 C5   C14
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C17  C15  H16
CONECT      C18    3 C17  C19  H17
CONECT      C25    3 C20  C24  H18
CONECT      C27    4 C15  H19  H20  H21
CONECT      C28    3 C17  C20  O29
CONECT      O29    1 C28
CONECT      C1     4 O6   H22  H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 O3
CONECT      H15    1 O4
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    9IL             61
HETNAM     9IL 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methox
HETNAM   2 9IL y-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic ac
HETNAM   3 9IL id
FORMUL      9IL    C28 H24 N2 O7

RESIDUE   9IM     53
CONECT      C11    3 C12  C09 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C08  CL1
CONECT      C16    3 C17  C34  N06
CONECT      C17    3 C16  C18 H171
CONECT      C23    3 C24  C30  C22
CONECT      C24    3 C23  C26  F25
CONECT      C27    3 C29  C26  F28
CONECT      C29    3 C27  C30 H291
CONECT      C30    3 C23  C29  F31
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C04  C34
CONECT      C03    4 C02 H031 H032 H033
CONECT      C04    3 C02  N06  O05
CONECT      C07    4 C08  N06 H071 H072
CONECT      C08    3 C14  C07  C09
CONECT      C09    3 C11  C08  F10
CONECT      C18    3 C17  C19  C32
CONECT      C19    3 C18  N21  O20
CONECT      C22    4 C23  N21 H222 H221
CONECT      C26    3 C24  C27 H261
CONECT      C32    3 C18  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C16  C02  C33
CONECT      F10    1 C09
CONECT      F25    1 C24
CONECT      F28    1 C27
CONECT      F31    1 C30
CONECT      N06    3 C16  C04  C07
CONECT      N21    3 C19  C22 H211
CONECT      O05    1 C04
CONECT      O20    1 C19
CONECT      CL1    1 C14
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H291    1 C29
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H211    1 N21
END   
HET    9IM             53
HETNAM     9IM 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-
HETNAM   2 9IM N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole
HETNAM   3 9IM -6-carboxamide
FORMUL      9IM    C25 H19 Cl1 F4 N2 O2

RESIDUE   9IN     94
CONECT      C4     3 O1   C1   H4
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O1   H3
CONECT      O1     2 C4   C3
CONECT      C1     3 C4   C2   C5
CONECT      C5     3 C1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C8   C7   H6
CONECT      C8     4 C6   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C11  HN3
CONECT      C11    4 N3   C12  C15  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    3 C11  O4   N4
CONECT      O4     1 C15
CONECT      N4     3 C15  C16  HN4
CONECT      C16    4 N4   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C16  O5   N5
CONECT      O5     1 C21
CONECT      N5     3 C21  C22  HN5
CONECT      C22    4 N5   C23  C28  H22
CONECT      C23    3 C22  C24  H23
CONECT      C28    4 C22  C29 H281 H282
CONECT      C29    4 C28  C30  C32  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N6  H311 H312
CONECT      N6     3 C31  C32  HN6
CONECT      C32    3 C29  N6   O8
CONECT      O8     1 C32
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O6   O7
CONECT      O6     1 C25
CONECT      O7     2 C25  C26
CONECT      C26    4 O7   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN6    1 N6
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    9IN             94
HETSYN     9IN (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-
HETSYN   2 9IN 3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-
HETSYN   3 9IN 5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC A
HETSYN   4 9IN CID ETHYL ESTER
HETNAM     9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-O
HETNAM   2 9IN XO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-L
HETNAM   3 9IN EUCINAMIDE
FORMUL      9IN    C32 H49 N5 O8

RESIDUE   9IO     30
CONECT      N1     2 C5   C6
CONECT      C2     3 C1   C3   H1
CONECT      N3     3 C8   C7   H2
CONECT      C4     3 C11  C3   N
CONECT      C5     3 N1   N    C10
CONECT      C6     3 N1   N2   H3
CONECT      C      4 O    H4   H5   H6
CONECT      O      2 C    C1
CONECT      C1     3 C2   O    C12
CONECT      C12    3 C1   C11  H7
CONECT      C11    3 C4   C12  H8
CONECT      C3     3 C2   C4   H9
CONECT      N      3 C4   C5   H10
CONECT      C10    3 C5   C9   C7
CONECT      C9     3 C10  C8   H11
CONECT      C8     3 N3   C9   H12
CONECT      C7     3 N3   C10  N2
CONECT      N2     2 C6   C7
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C3
CONECT      H10    1 N
CONECT      H11    1 C9
CONECT      H12    1 C8
END   
HET    9IO             30
HETNAM     9IO ~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-
HETNAM   2 9IO amine
FORMUL      9IO    C13 H12 N4 O

RESIDUE   9IP     41
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C9   C13  H23
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
END   
HET    9IP             41
HETNAM     9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAM
HETNAM   2 9IP INE
FORMUL      9IP    C18 H18 N4 O1

RESIDUE   9IQ     70
CONECT      O6     2 C2   C1
CONECT      C2     3 O6   C3   N1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   N1   C11
CONECT      N1     2 C2   C10
CONECT      C11    3 C10  O1   N2
CONECT      O1     1 C11
CONECT      N2     3 C11  C12  H4
CONECT      C12    4 N2   C13  H5   H6
CONECT      C13    3 C12  O2   O3
CONECT      O2     1 C13
CONECT      O3     2 C13  H7
CONECT      O4     2 C9   H8
CONECT      O5     2 C5   C14
CONECT      C14    3 O5   C15  C19
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  C28
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  C26
CONECT      C1     4 O6   C29  H11  H12
CONECT      C20    3 C21  C25  C28
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  C31
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C20  C24  H15
CONECT      C26    4 C19  H16  H17  H18
CONECT      C27    4 C15  H19  H20  H21
CONECT      C28    3 C17  C20  O29
CONECT      O29    1 C28
CONECT      C29    4 C1   H22  H23  H24
CONECT      C30    4 C24  H25  H26  H27
CONECT      C31    4 C22  H28  H29  H30
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 N2
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 O3
CONECT      H8     1 O4
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
END   
HET    9IQ             70
HETNAM     9IQ 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phen
HETNAM   2 9IQ oxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino
HETNAM   3 9IQ ]ethanoic acid
FORMUL      9IQ    C31 H30 N2 O7

RESIDUE   9IR     26
CONECT      C9     3 C7   H1   H2
CONECT      C7     3 C9   C8   C
CONECT      C8     4 C7   H3   H4   H5
CONECT      C      4 C7   C6   C1   H6
CONECT      C6     4 C    C5   H7   H8
CONECT      C5     3 C6   C3   H9
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H10  H11  H12
CONECT      C2     4 C3   C1   H13  H14
CONECT      C1     4 C    C2   H15  H16
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
END   
HET    9IR             26
HETSYN     9IR R-(+)-limonene
HETNAM     9IR (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
FORMUL      9IR    C10 H16

RESIDUE   9IS     41
CONECT      N1     3 C13  C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      N3     2 C11  C16
CONECT      C4     3 C5   C1   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C3   O1
CONECT      C      4 O    H5   H6   H7
CONECT      O      2 C    C1
CONECT      C1     3 C2   C4   O
CONECT      C3     3 C2   C6   H8
CONECT      O1     2 C6   C7
CONECT      C7     3 O1   C18  C8
CONECT      C18    3 C7   C17  H9
CONECT      C17    3 C18  C10  H10
CONECT      C10    3 C17  C9   N
CONECT      C9     3 C10  C8   H11
CONECT      C8     3 C7   C9   H12
CONECT      N      3 C10  C11  H13
CONECT      C11    3 N3   N    C12
CONECT      C16    3 N3   N2   H14
CONECT      N2     2 C16  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   C15  H15
CONECT      C15    3 C14  C12  H16
CONECT      C12    3 C11  C13  C15
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C3
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 N
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H16    1 C15
END   
HET    9IS             41
HETNAM     9IS ~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]p
HETNAM   2 9IS yrimidin-4-amine
FORMUL      9IS    C19 H16 N4 O2

RESIDUE   9IT     64
CONECT      O6     2 C2   C1
CONECT      C2     3 O6   C3   N1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   N1   C11
CONECT      N1     2 C2   C10
CONECT      C11    3 C10  O1   N2
CONECT      O1     1 C11
CONECT      N2     3 C11  C12  H4
CONECT      C12    4 N2   C13  H5   H6
CONECT      C13    3 C12  O2   O3
CONECT      O2     1 C13
CONECT      O3     2 C13  H7
CONECT      O4     2 C9   H8
CONECT      O5     2 C5   C14
CONECT      C14    3 O5   C15  C19
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  C28
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  C26
CONECT      C1     4 O6   H11  H12  H13
CONECT      C20    3 C21  C25  C28
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  C30
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  H17
CONECT      C26    4 C19  H18  H19  H20
CONECT      C27    4 C15  H21  H22  H23
CONECT      C28    3 C17  C20  O29
CONECT      O29    1 C28
CONECT      C30    4 C22  H24  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 N2
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 O3
CONECT      H8     1 O4
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C30
END   
HET    9IT             64
HETNAM     9IT 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]
HETNAM   2 9IT -1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]et
HETNAM   3 9IT hanoic acid
FORMUL      9IT    C29 H26 N2 O7

RESIDUE   9IU     26
CONECT      C4     4 C5   C3   H1   H2
CONECT      C2     3 C1   H3   H4
CONECT      C6     3 C5   C8   C7
CONECT      C5     4 C4   C6   H5   H6
CONECT      C8     3 C6   C9   H7
CONECT      C1     3 C2   C    C3
CONECT      C      4 C1   H8   H9   H10
CONECT      C3     4 C4   C1   C9   H11
CONECT      C9     4 C8   C3   H12  H13
CONECT      C7     4 C6   H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
END   
HET    9IU             26
HETSYN     9IU S-(-)-limonene
HETNAM     9IU (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
FORMUL      9IU    C10 H16

RESIDUE   9IV     37
CONECT      N1     2 C10  C11
CONECT      C2     3 C3   C1   H1
CONECT      N3     3 C13  C12  H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C    O
CONECT      C6     3 O    C17  C7
CONECT      CL     1 C
CONECT      C      3 C5   CL   C1
CONECT      C3     3 C2   C4   H4
CONECT      C1     3 C2   C    H5
CONECT      O      2 C5   C6
CONECT      C17    3 C6   C16  H6
CONECT      C16    3 C17  C9   H7
CONECT      C9     3 C16  C8   N
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      N      3 C9   C10  H10
CONECT      C10    3 N1   N    C15
CONECT      C15    3 C10  C14  C12
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 N3   C14  H12
CONECT      C12    3 N3   C15  N2
CONECT      N2     2 C12  C11
CONECT      C11    3 N1   N2   H13
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 N
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C11
END   
HET    9IV             37
HETNAM     9IV ~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d
HETNAM   2 9IV ]pyrimidin-4-amine
FORMUL      9IV    C18 H13 Cl N4 O

RESIDUE   9IW     68
CONECT      C5     3 C6   C4   O5
CONECT      C8     3 C3   C9   C7
CONECT      C3     3 C8   C4   C2
CONECT      C6     3 C5   C7   H1
CONECT      C1     4 O6   C29  H2   H3
CONECT      C17    3 C18  C16  C28
CONECT      C14    3 O5   C15  C19
CONECT      C9     3 C8   C10  O4
CONECT      C4     3 C5   C3   H4
CONECT      C13    3 C12  O2   O3
CONECT      C7     3 C8   C6   H5
CONECT      C2     3 C3   O6   N1
CONECT      C18    3 C17  C19  H6
CONECT      O6     2 C1   C2
CONECT      C10    3 C9   N1   C11
CONECT      N1     2 C2   C10
CONECT      C11    3 C10  O1   N2
CONECT      O1     1 C11
CONECT      N2     3 C11  C12  H7
CONECT      C12    4 C13  N2   H8   H9
CONECT      O2     2 C13  H10
CONECT      O3     1 C13
CONECT      O4     2 C9   H11
CONECT      O5     2 C5   C14
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C17  C15  H12
CONECT      C19    3 C14  C18  C26
CONECT      C20    3 C21  C25  C28
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  F30
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  O30
CONECT      C25    3 C20  C24  H15
CONECT      C26    4 C19  H16  H17  H18
CONECT      C27    4 C15  H19  H20  H21
CONECT      C28    3 C17  C20  O29
CONECT      O29    1 C28
CONECT      F30    1 C22
CONECT      C29    4 C1   H22  H23  H24
CONECT      O30    2 C24  C31
CONECT      C31    4 O30  H25  H26  H27
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C18
CONECT      H7     1 N2
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 O2
CONECT      H11    1 O4
CONECT      H12    1 C16
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C31
END   
HET    9IW             68
HETNAM     9IW 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbony
HETNAM   2 9IW l-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]car
HETNAM   3 9IW bonylamino]ethanoic acid
FORMUL      9IW    C30 H27 F1 N2 O8

RESIDUE   9IX     26
CONECT      C1     4 C2   C3   C    H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     3 C1   C4   C9
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   O
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   H6   H7   H8
CONECT      C8     3 C6   C9   H9
CONECT      C9     3 C3   C8   O1
CONECT      O1     2 C9   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      O      2 C5   H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 O1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 O
END   
HET    9IX             26
HETSYN     9IX Thymoquinone
HETNAM     9IX 2-methyl-5-(propan-2-yl)benzene-1,4-diol
FORMUL      9IX    C10 H14 O2

RESIDUE   9IY     66
CONECT      N1     3 C13  C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C11  C3   S
CONECT      C5     3 C6   C10  S
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C9     3 C10  C8   H5
CONECT      C10    3 C5   C9   H6
CONECT      C12    3 C1   C11  H7
CONECT      C13    4 N1   C14  H8   H9
CONECT      O7     2 P    H10
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     2 P    H11
CONECT      O6     1 P
CONECT      O4     2 P    C20
CONECT      C20    4 O4   C19  H12  H13
CONECT      C19    4 C20  O3   C21  H14
CONECT      O3     2 C19  C18
CONECT      C21    4 C19  O8   C22  H15
CONECT      O8     2 C21  H16
CONECT      C22    4 C21  O9   C18  H17
CONECT      O9     2 C22  H18
CONECT      C18    4 O3   C22  C17  H19
CONECT      C17    3 C18  C16  C23
CONECT      C16    3 C17  C15  H20
CONECT      C15    3 C16  C14  H21
CONECT      C23    3 C17  C24  H22
CONECT      C24    3 C23  C14  H23
CONECT      C14    3 C13  C15  C24
CONECT      C      3 N1   O    N
CONECT      O      1 C
CONECT      N      3 C    C1   H24
CONECT      C1     3 C2   C12  N
CONECT      C11    3 C4   C12  H25
CONECT      C3     3 C2   C4   H26
CONECT      S      4 C4   C5   O1   O2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C8     3 C7   C9   H27
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 O7
CONECT      H11    1 O5
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 O8
CONECT      H17    1 C22
CONECT      H18    1 O9
CONECT      H19    1 C18
CONECT      H20    1 C16
CONECT      H21    1 C15
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 N
CONECT      H25    1 C11
CONECT      H26    1 C3
CONECT      H27    1 C8
END   
HET    9IY             66
HETNAM     9IY [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-
HETNAM   2 9IY (phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxo
HETNAM   3 9IY lan-2-yl]methyl dihydrogen phosphate
FORMUL      9IY    C25 H27 N2 O10 P S

RESIDUE   9IZ     49
CONECT      CAB    3 CAC  NAA  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAE  CAG  NAA
CONECT      CAG    3 CAF  CAH  NAL
CONECT      CAH    3 CAG  CAI  H5
CONECT      CAI    3 CAH  CAJ  H6
CONECT      CAJ    3 CAI  CAK  H7
CONECT      CAK    3 CAJ  CAM  NAL
CONECT      CAM    4 CAK  NAN  H8   H9
CONECT      CAO    4 CAQ  NAN  H10  H11
CONECT      CAP    4 CAR  NAN  H12  H13
CONECT      CAQ    3 CAO  CAS  NAW
CONECT      CAR    3 CAP  CBB  NAX
CONECT      CAS    3 CAQ  CAT  H14
CONECT      CAT    3 CAS  CAU  H15
CONECT      CAU    3 CAT  CAV  H16
CONECT      CAV    3 CAU  NAW  H17
CONECT      CAY    3 CAZ  NAX  H18
CONECT      CAZ    3 CAY  CBA  H19
CONECT      CBA    3 CAZ  CBB  H20
CONECT      CBB    3 CAR  CBA  H21
CONECT      NAA    2 CAB  CAF
CONECT      NAL    2 CAG  CAK
CONECT      NAN    3 CAM  CAO  CAP
CONECT      NAW    2 CAQ  CAV
CONECT      NAX    2 CAR  CAY
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAS
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 CAV
CONECT      H18    1 CAY
CONECT      H19    1 CAZ
CONECT      H20    1 CBA
CONECT      H21    1 CBB
END   
HET    9IZ             49
HETNAM     9IZ 1-pyridin-2-yl-~{N}-(pyridin-2-ylmethyl)-~{N}-[(6-pyrid
HETNAM   2 9IZ in-2-ylpyridin-2-yl)methyl]methanamine
FORMUL      9IZ    C23 H21 N5

RESIDUE   9J0     57
CONECT      O32    1 C31
CONECT      C31    3 O32  N33  C27
CONECT      N33    3 C31  H1   H2
CONECT      C27    3 C31  C26  C28
CONECT      C26    3 C27  C25  H3
CONECT      C25    3 C26  C30  C24
CONECT      C30    4 C25  H4   H5   H6
CONECT      C28    3 C27  C29  H7
CONECT      C29    3 C28  C24  H8
CONECT      C24    3 C25  C29  N20
CONECT      N20    3 C24  N19  C14
CONECT      N19    2 N20  C18
CONECT      C18    3 N19  C21  C13
CONECT      C21    4 C18  C23  C22  H9
CONECT      C23    4 C21  H10  H11  H12
CONECT      C22    4 C21  H13  H14  H15
CONECT      C13    3 C18  C14  C12
CONECT      C14    3 N20  C13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  N10
CONECT      N10    3 C12  C9   C11
CONECT      C9     3 N10  N8   H18
CONECT      N8     2 C9   C7
CONECT      C11    3 N10  C7   H19
CONECT      C7     3 N8   C11  C5
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   N3   H20
CONECT      N3     2 C4   N2
CONECT      C6     3 C5   N2   H21
CONECT      N2     3 N3   C6   C1
CONECT      C1     4 N2   H22  H23  H24
CONECT      H1     1 N33
CONECT      H2     1 N33
CONECT      H3     1 C26
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C28
CONECT      H8     1 C29
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 C4
CONECT      H21    1 C6
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    9J0             57
HETNAM     9J0 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol
HETNAM   2 9J0 -1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}b
HETNAM   3 9J0 enzamide
FORMUL      9J0    C24 H24 N8 O1

RESIDUE   9J1     63
CONECT      N1     3 C9   C8   C12
CONECT      C2     3 C1   C3   O2
CONECT      N2     3 C9   C10  H1
CONECT      N3     3 C17  C25  C27
CONECT      C4     3 C3   C5   H2
CONECT      N4     1 C23
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 O2   C8   H4   H5
CONECT      C9     3 N1   N2   O3
CONECT      C1     3 C2   C6   H6
CONECT      C3     3 C2   C4   O1
CONECT      C5     3 C4   C6   H7
CONECT      O1     2 C3   C13
CONECT      O2     2 C2   C7
CONECT      C8     4 N1   C7   H8   H9
CONECT      C10    3 N2   C11  O4
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 N1   C11  H11
CONECT      C13    3 O1   C14  C18
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 N3   C16  C18
CONECT      C18    3 C13  C17  H12
CONECT      C19    3 C15  C20  H13
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C16  C21  H15
CONECT      O3     1 C9
CONECT      O4     1 C10
CONECT      C23    2 N4   C20
CONECT      C24    4 C14  H16  H17  H18
CONECT      C25    3 N3   O5   C26
CONECT      O5     1 C25
CONECT      C26    4 C25  C28  H19  H20
CONECT      C27    4 N3   H21  H22  H23
CONECT      C28    4 C26  H24  H25  H26
CONECT      H1     1 N2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C1
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
END   
HET    9J1             63
HETNAM     9J1 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   2 9J1 )-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylp
HETNAM   3 9J1 ropanamide
FORMUL      9J1    C28 H26 N4 O5

RESIDUE   9J2     51
CONECT      CBD    4 OBC  HBE  HBF  HBD
CONECT      OBC    2 CBD  CAZ
CONECT      CAZ    3 OBC  OBB  CAV
CONECT      OBB    1 CAZ
CONECT      CAV    4 CAZ  CBA  CAJ  HAV
CONECT      CBA    4 CAV  HBA  HBB  HBC
CONECT      CAJ    4 CAV  NAI  CAK  HAJ
CONECT      NAI    2 CAJ  CAG
CONECT      CAK    3 CAJ  NAO  NAL
CONECT      NAO    2 CAK  NAP
CONECT      NAP    2 NAO  CAQ
CONECT      CAQ    3 NAP  CAY  NAL
CONECT      CAY    4 CAQ  HA2  HA0  HA1
CONECT      NAL    3 CAK  CAQ  CAM
CONECT      CAM    3 NAL  CAR  CAN
CONECT      CAR    3 CAM  CAS  HAR
CONECT      CAS    3 CAR  OAW  CAT
CONECT      OAW    2 CAS  CAX
CONECT      CAX    4 OAW  HAZ  HAY  HAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAN  HAU
CONECT      CAN    3 CAM  CAU  CAG
CONECT      CAG    3 NAI  CAN  CAA
CONECT      CAA    3 CAG  CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CLA  CAE
CONECT      CLA    1 CAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      HBE    1 CBD
CONECT      HBF    1 CBD
CONECT      HBD    1 CBD
CONECT      HAV    1 CAV
CONECT      HBA    1 CBA
CONECT      HBB    1 CBA
CONECT      HBC    1 CBA
CONECT      HAJ    1 CAJ
CONECT      HA2    1 CAY
CONECT      HA0    1 CAY
CONECT      HA1    1 CAY
CONECT      HAR    1 CAR
CONECT      HAZ    1 CAX
CONECT      HAY    1 CAX
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
END   
HET    9J2             51
HETNAM     9J2 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-
HETNAM   2 9J2 1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin
HETNAM   3 9J2 -4-yl]propanoate
FORMUL      9J2    C22 H21 Cl1 N4 O3

RESIDUE   9J3     20
CONECT      OAA    2 CAC  H1
CONECT      CAC    3 OAA  OAB  CAD
CONECT      OAB    1 CAC
CONECT      CAD    4 CAC  CAE  H2   H3
CONECT      CAE    4 CAD  CAF  H4   H5
CONECT      CAF    3 CAE  OAG  OAH
CONECT      OAG    1 CAF
CONECT      OAH    2 CAF  CAI
CONECT      CAI    4 OAH  CAJ  H6   H7
CONECT      CAJ    4 CAI  H8   H9   H10
CONECT      H1     1 OAA
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
END   
HET    9J3             20
HETNAM     9J3 4-ethoxy-4-oxobutanoic acid
FORMUL      9J3    C6 H10 O4

RESIDUE   9J4     55
CONECT      C18    4 C17  C19  H1   H2
CONECT      C17    4 C18  C16  N21  C28
CONECT      C16    4 C17  C15  C20  C22
CONECT      C15    4 C16  C19  N10  H3
CONECT      C19    4 C18  C15  H4   H5
CONECT      C20    4 C16  H6   H7   H8
CONECT      C22    4 C16  H9   H10  H11
CONECT      C23    3 C24  C14  H12
CONECT      C24    3 C23  C25  H13
CONECT      C11    3 C5   N12  O13
CONECT      C27    3 C14  C26  H14
CONECT      C1     3 N2   C6   C7
CONECT      N2     3 C1   N3   C9
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H15
CONECT      C5     3 C11  C4   C6
CONECT      C6     3 C1   C5   N10
CONECT      C7     3 C1   C8   H16
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 N2   C8   H17
CONECT      N10    3 C15  C6   H18
CONECT      N12    3 C11  H19  H20
CONECT      O13    1 C11
CONECT      C14    3 C23  C27  C8
CONECT      N21    3 C17  H21  H22
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C27  C25  H25
CONECT      C28    4 C17  H26  H27  H28
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C4
CONECT      H16    1 C7
CONECT      H17    1 C9
CONECT      H18    1 N10
CONECT      H19    1 N12
CONECT      H20    1 N12
CONECT      H21    1 N21
CONECT      H22    1 N21
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
END   
HET    9J4             55
HETNAM     9J4 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6
HETNAM   2 9J4 -phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
FORMUL      9J4    C22 H27 N5 O1

RESIDUE   9J5     54
CONECT      CBC    4 OBA  HBC  HBE  HBD
CONECT      OBA    2 CBC  CAX
CONECT      CAX    3 OBA  OBB  CAW
CONECT      OBB    1 CAX
CONECT      CAW    4 CAX  CAY  CAJ  HAY
CONECT      CAY    4 CAW  CAZ  HAZ  HA0
CONECT      CAZ    4 CAY  HA2  HA1  HA3
CONECT      CAJ    4 CAW  NAI  CAK  HAJ
CONECT      NAI    2 CAJ  CAH
CONECT      CAK    3 CAJ  NAS  NAL
CONECT      NAS    2 CAK  NAT
CONECT      NAT    2 NAS  CAU
CONECT      CAU    3 NAT  CAV  NAL
CONECT      CAV    4 CAU  HAX  HAV  HAW
CONECT      NAL    3 CAK  CAU  CAM
CONECT      CAM    3 NAL  CAO  CAN
CONECT      CAO    3 CAM  CAP  HAO
CONECT      CAP    3 CAO  OBD  CAQ
CONECT      OBD    2 CAP  CBE
CONECT      CBE    4 OBD  HBF  HBG  HBH
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAN  HAR
CONECT      CAN    3 CAM  CAR  CAH
CONECT      CAH    3 NAI  CAN  CAE
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CLA  CAG
CONECT      CLA    1 CAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  HAF
CONECT      HBC    1 CBC
CONECT      HBE    1 CBC
CONECT      HBD    1 CBC
CONECT      HAY    1 CAW
CONECT      HAZ    1 CAY
CONECT      HA0    1 CAY
CONECT      HA2    1 CAZ
CONECT      HA1    1 CAZ
CONECT      HA3    1 CAZ
CONECT      HAJ    1 CAJ
CONECT      HAX    1 CAV
CONECT      HAV    1 CAV
CONECT      HAW    1 CAV
CONECT      HAO    1 CAO
CONECT      HBF    1 CBE
CONECT      HBG    1 CBE
CONECT      HBH    1 CBE
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
END   
HET    9J5             54
HETNAM     9J5 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-
HETNAM   2 9J5 1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin
HETNAM   3 9J5 -4-yl]butanoate
FORMUL      9J5    C23 H23 Cl1 N4 O3

RESIDUE   9J6     26
CONECT      OAA    1 CAC
CONECT      CAC    3 OAA  OAB  CAD
CONECT      OAB    2 CAC  H1
CONECT      CAD    4 CAC  CAE  H2   H3
CONECT      CAE    4 CAD  CAF  H4   H5
CONECT      CAF    4 CAE  CAG  H6   H7
CONECT      CAG    4 CAF  CAH  H8   H9
CONECT      CAH    3 CAG  OAI  OAJ
CONECT      OAI    1 CAH
CONECT      OAJ    2 CAH  CAK
CONECT      CAK    4 OAJ  CAL  H10  H11
CONECT      CAL    4 CAK  H12  H13  H14
CONECT      H1     1 OAB
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAL
END   
HET    9J6             26
HETSYN     9J6 Adipic acid monoethyl ester
HETNAM     9J6 6-ethoxy-6-oxohexanoic acid
FORMUL      9J6    C8 H14 O4

RESIDUE   9J7     50
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   F2
CONECT      C3     3 C1   C7   H1
CONECT      C4     4 C1   S    H2   H3
CONECT      C5     3 C2   C6   F1
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C3   C6   H4
CONECT      C8     4 C9   C20  H5   H6
CONECT      C9     4 C8   N1   H7   H8
CONECT      C10    3 C11  C12  N2
CONECT      C11    3 C10  C16  H9
CONECT      C12    3 C10  C13  H10
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  N1
CONECT      C15    4 C13  C18  H11  H12
CONECT      C16    3 C11  C14  H13
CONECT      C17    4 C6   H14  H15  H16
CONECT      C18    4 C15  C19  H17  H18
CONECT      C19    3 C18  N1   O2
CONECT      C20    4 C8   H19  H20  H21
CONECT      F1     1 C5
CONECT      F2     1 C2
CONECT      N1     3 C9   C14  C19
CONECT      N2     3 C10  S    H22
CONECT      O1     1 S
CONECT      O2     1 C19
CONECT      O3     1 S
CONECT      S      4 C4   N2   O1   O3
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 N2
END   
HET    9J7             50
HETSYN     9J7 AMF2alpha
HETNAM     9J7 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3
HETNAM   2 9J7 ,4-tetrahydroquinolin-6-yl)methanesulfonamide
FORMUL      9J7    C20 H22 F2 N2 O3 S1

RESIDUE   9J8     59
CONECT      CBG    4 CBF  HBI  HBJ  HBH
CONECT      CBF    4 CBG  NBE  HBG  HBF
CONECT      NBE    3 CBF  CAZ  HBK
CONECT      CAZ    3 NBE  OBD  CAS
CONECT      OBD    1 CAZ
CONECT      CAS    4 CAZ  CBA  CAJ  HAU
CONECT      CBA    4 CAS  CBB  HBB  HBA
CONECT      CBB    3 CBA  CBC  HBC
CONECT      CBC    3 CBB  HBE  HBD
CONECT      CAJ    4 CAS  NAI  CAK  HAJ
CONECT      NAI    2 CAJ  CAH
CONECT      CAK    3 CAJ  NAO  NAL
CONECT      NAO    2 CAK  NAP
CONECT      NAP    2 NAO  CAQ
CONECT      CAQ    3 NAP  CAR  NAL
CONECT      CAR    4 CAQ  HAS  HAT  HAR
CONECT      NAL    3 CAK  CAQ  CAM
CONECT      CAM    3 NAL  CAT  CAN
CONECT      CAT    3 CAM  CAU  HAV
CONECT      CAU    3 CAT  CAV  HAW
CONECT      CAV    3 CAU  OAX  CAW
CONECT      OAX    2 CAV  CAY
CONECT      CAY    4 OAX  HA0  HAZ  HAY
CONECT      CAW    3 CAV  CAN  HAX
CONECT      CAN    3 CAM  CAW  CAH
CONECT      CAH    3 NAI  CAN  CAA
CONECT      CAA    3 CAH  CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CLA  CAE
CONECT      CLA    1 CAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      HBI    1 CBG
CONECT      HBJ    1 CBG
CONECT      HBH    1 CBG
CONECT      HBG    1 CBF
CONECT      HBF    1 CBF
CONECT      HBK    1 NBE
CONECT      HAU    1 CAS
CONECT      HBB    1 CBA
CONECT      HBA    1 CBA
CONECT      HBC    1 CBB
CONECT      HBE    1 CBC
CONECT      HBD    1 CBC
CONECT      HAJ    1 CAJ
CONECT      HAS    1 CAR
CONECT      HAT    1 CAR
CONECT      HAR    1 CAR
CONECT      HAV    1 CAT
CONECT      HAW    1 CAU
CONECT      HA0    1 CAY
CONECT      HAZ    1 CAY
CONECT      HAY    1 CAY
CONECT      HAX    1 CAW
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
END   
HET    9J8             59
HETNAM     9J8 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methy
HETNAM   2 9J8 l-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-
HETNAM   3 9J8 ~{N}-ethyl-pent-4-enamide
FORMUL      9J8    C25 H26 Cl1 N5 O2

RESIDUE   9J9     26
CONECT      O1     1 C6
CONECT      C6     3 O1   C1   C5
CONECT      C1     4 C6   C    C2   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C7   C3
CONECT      C7     4 C4   C9   C8   H6
CONECT      C9     4 C7   H7   H8   H9
CONECT      C8     4 C7   H10  H11  H12
CONECT      C3     3 C4   O    C2
CONECT      O      2 C3   H13
CONECT      C2     3 C1   C3   H14
CONECT      H1     1 C1
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 O
CONECT      H14    1 C2
END   
HET    9J9             26
HETNAM     9J9 (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-di
HETNAM   2 9J9 en-1-one
FORMUL      9J9    C10 H14 O2

RESIDUE   9JA     49
CONECT      C12    3 C13  C11  C31
CONECT      C17    3 C18  O16  C29
CONECT      C14    3 C13  C15  H1
CONECT      C13    3 C12  C14  H2
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  N20  H3
CONECT      C22    3 C18  C23  H4
CONECT      C23    3 C22  C24  C28
CONECT      O01    2 B02  H5
CONECT      B02    4 O01  O03  N04  C31
CONECT      O03    2 B02  H6
CONECT      N04    3 B02  S05  N10
CONECT      S05    4 N04  O06  C07  O09
CONECT      O06    1 S05
CONECT      C07    4 S05  C08  H7   H8
CONECT      C08    4 C07  H9   H10  H11
CONECT      O09    1 S05
CONECT      N10    3 N04  C11  H12
CONECT      C11    4 C12  N10  H13  H14
CONECT      C15    3 C14  O16  C30
CONECT      O16    2 C17  C15
CONECT      N20    2 C19  O21
CONECT      O21    2 N20  H15
CONECT      C24    4 C23  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      C28    3 C23  C29  H16
CONECT      C29    3 C17  C28  H17
CONECT      C30    3 C15  C31  H18
CONECT      C31    3 C12  B02  C30
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C19
CONECT      H4     1 C22
CONECT      H5     1 O01
CONECT      H6     1 O03
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 N10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 O21
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C30
END   
HET    9JA             49
HETNAM     9JA (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)
HETNAM   2 9JA -3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-
HETNAM   3 9JA (trifluoromethyl)phenyl]methylidene]hydroxylamine
FORMUL      9JA    C17 H18 B1 F3 N3 O6 S1

RESIDUE   9JB     51
CONECT      CAA    4 CAF HAAA  HAA HAAB
CONECT      CAB    4 CAI HABB HABA  HAB
CONECT      CAC    4 OAD  CAM HACA  HAC
CONECT      OAD    2 CAC  CAE
CONECT      CAE    4 OAD  CAF  HAE HAEA
CONECT      CAF    4 CAA  CAE  OAG  HAF
CONECT      OAG    2 CAF HOAG
CONECT      OAH    2 CAI HOAH
CONECT      CAI    4 CAB  OAH  CAJ  HAI
CONECT      CAJ    4 CAI  OAK  HAJ HAJA
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    4 OAK  CAM  HAL HALA
CONECT      CAM    4 CAC  CAL  CAN  CAW
CONECT      CAN    4 CAM  OAO HANA  HAN
CONECT      OAO    2 CAN  HA4
CONECT      OAS    2 CAT HOAS
CONECT      CAT    4 OAS  CAU  CAY  HAT
CONECT      CAU    4 CAT  OAV  HAU HAUA
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 CAM  OAV  HAW HAWA
CONECT      CAY    4 CAT HAYB  HAY HAYA
CONECT     HAAA    1 CAA
CONECT      HAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HABB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAB    1 CAB
CONECT     HACA    1 CAC
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HANA    1 CAN
CONECT      HAN    1 CAN
CONECT      HA4    1 OAO
CONECT     HOAS    1 OAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAYB    1 CAY
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
END   
HET    9JB             51
HETNAM     9JB 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpro
HETNAM   2 9JB poxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propa
HETNAM   3 9JB n-1-ol
FORMUL      9JB    C14 H30 O7

RESIDUE   9JD     78
CONECT      C10    3 C12  C09  F11
CONECT      C12    3 C10  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  C09
CONECT      C16    4 C15  C18  O17  C26
CONECT      C18    4 C16  C19  H4   H5
CONECT      C19    4 C18  C20  H6   H7
CONECT      N21    3 C20  C22  H8
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  H12  H13
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H14
CONECT      C05    3 C04  C06  H15
CONECT      C06    3 C05  C07  H16
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C03  C07  H17
CONECT      C09    3 C10  C15  C07
CONECT      F11    1 C10
CONECT      O17    2 C16  H18
CONECT      C20    4 C19  N21  H19  H20
CONECT      C22    3 N21  O23  O24
CONECT      C25    4 O24  H21  H22  H23
CONECT      C26    4 C16  C28  C32  H24
CONECT      C28    4 C26  C29  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  N31  H29  H30
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 C26  N31  H31  H32
CONECT      C33    3 N31  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  H33  H34
CONECT      C36    4 C35  O38  C39  H35
CONECT      O38    2 C36  H36
CONECT      C39    4 C36  N40  H37  H38
CONECT      N40    3 C39  H39  H40
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 N21
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C02
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C08
CONECT      H18    1 O17
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 O38
CONECT      H37    1 C39
CONECT      H38    1 C39
CONECT      H39    1 N40
CONECT      H40    1 N40
END   
HET    9JD             78
HETNAM     9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]
HETNAM   2 9JD piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-y
HETNAM   3 9JD l)-4-hydroxybutyl]carbamate
FORMUL      9JD    C29 H40 F1 N3 O5

RESIDUE   9JE     19
CONECT      C02    4 C03  O01  H1   H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  O07  H9   H10
CONECT      O01    2 C02  H11
CONECT      O07    2 C06  H12
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 O01
CONECT      H12    1 O07
END   
HET    9JE             19
HETNAM     9JE pentane-1,5-diol
FORMUL      9JE    C5 H12 O2

RESIDUE   9JF     42
CONECT      N      3 C12  S    H08
CONECT      C      3 O    C15  C19
CONECT      O      2 C    H
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H04
CONECT      C07    3 C04  C08  O02
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  O01
CONECT      C11    3 C08  C12  H05
CONECT      C12    3 N    C11  C13
CONECT      C13    3 C12  C14  O04
CONECT      C14    3 C09  C13  O03
CONECT      O01    1 C10
CONECT      O02    1 C07
CONECT      O03    2 C14  H06
CONECT      O04    2 C13  H07
CONECT      S      4 N    O05  O06  C15
CONECT      O05    1 S
CONECT      O06    1 S
CONECT      C15    3 C    S    C16
CONECT      C16    3 C15  C17  H09
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C    C18  H12
CONECT      H08    1 N
CONECT      H      1 O
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C06
CONECT      H05    1 C11
CONECT      H06    1 O03
CONECT      H07    1 O04
CONECT      H09    1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
END   
HET    9JF             42
HETNAM     9JF N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)
HETNAM   2 9JF -2-hydroxybenzene-1-sulfonamide
FORMUL      9JF    C20 H13 N1 O7 S1

RESIDUE   9JG     51
CONECT      O27    1 C25
CONECT      C25    3 O27  N28  N22
CONECT      N28    3 C25  C29  H1
CONECT      C29    4 N28  C30  H2   H3
CONECT      C30    4 C29  H4   H5   H6
CONECT      N22    3 C25  C19  H7
CONECT      C19    3 N22  N17  C16
CONECT      N17    2 C19  C13
CONECT      C13    3 N17  C10  H8
CONECT      C10    3 C13  C12  C8
CONECT      C16    3 C19  C12  H9
CONECT      C12    3 C10  C16  C15
CONECT      C15    3 C12  C18  C14
CONECT      C18    3 C15  C21  C20
CONECT      C21    3 C18  C24  H10
CONECT      C24    3 C21  N26  H11
CONECT      N26    2 C24  C23
CONECT      C23    3 N26  C20  H12
CONECT      C20    3 C18  C23  H13
CONECT      C14    3 C15  C11  H14
CONECT      C11    3 C14  C8   H15
CONECT      C8     3 C10  C11  C6
CONECT      C6     4 C8   N4   H16  H17
CONECT      N4     3 C6   C2   H18
CONECT      C2     3 N4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   C5
CONECT      C5     4 O3   C7   H19  H20
CONECT      C7     2 C5   C9
CONECT      C9     2 C7   H21
CONECT      H1     1 N28
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 N22
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C20
CONECT      H14    1 C14
CONECT      H15    1 C11
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 N4
CONECT      H19    1 C5
CONECT      H20    1 C5
CONECT      H21    1 C9
END   
HET    9JG             51
HETNAM     9JG prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-
HETNAM   2 9JG yl-isoquinolin-8-yl]methyl]carbamate
FORMUL      9JG    C22 H21 N5 O3

RESIDUE   9JH     29
CONECT      O15    1 C14
CONECT      C14    3 O15  N16  C11
CONECT      N16    3 C14 H161 H162
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C7     4 C4   C8  H71C H72C
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C14  C10  C12
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C13
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    9JH             29
HETNAM     9JH 4-BENZYLBENZAMIDE
FORMUL      9JH    C14 H13 N1 O1

RESIDUE   9JJ    102
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   H1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  H8
CONECT      C1B    4 O4B  C2B  N9A  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H11  H12
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H13
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    2 PN   H14
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      C4D    4 C5D  O4D  C3D  H17
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H18
CONECT      O3D    2 C3D  H19
CONECT      C2D    4 C3D  O2D  C1D  H20
CONECT      O2D    2 C2D  B1
CONECT      C1D    4 O4D  C2D  N1N  H21
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H22
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N  H23  H24
CONECT      C4N    3 C3N  C5N  H25
CONECT      C5N    3 C4N  C6N  H26
CONECT      C6N    3 N1N  C5N  H27
CONECT      B1     4 O2D  O2   C5   O1
CONECT      O2     2 B1   C3
CONECT      C3     4 O2   C4   H28  H29
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 B1   C4   C12
CONECT      C12    3 C5   C13  H30
CONECT      C13    3 C12  C14  O16
CONECT      C14    3 C13  C15  H31
CONECT      C15    3 C4   C14  H32
CONECT      O16    2 C13  C17
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H33
CONECT      C19    3 C18  C20  H34
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H35
CONECT      C22    3 C17  C21  H36
CONECT      C23    4 C20  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      O1     2 B1   H37
xxCONECT      H1     1 O1A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 O2B
CONECT      H9     1 C1B
CONECT      H10    1 C8A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C2A
xxCONECT      H14    1 O1N
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C4D
CONECT      H18    1 C3D
CONECT      H19    1 O3D
CONECT      H20    1 C2D
CONECT      H21    1 C1D
CONECT      H22    1 C2N
CONECT      H23    1 N7N
CONECT      H24    1 N7N
CONECT      H25    1 C4N
CONECT      H26    1 C5N
CONECT      H27    1 C6N
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C12
CONECT      H31    1 C14
CONECT      H32    1 C15
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C21
CONECT      H36    1 C22
CONECT      H37    1 O1
END   
HET    9JJ            102
HETNAM     9JJ [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1
HETNAM   2 9JJ -ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromet
HETNAM   3 9JJ hyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxol
HETNAM   4 9JJ an-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R
HETNAM   5 9JJ },5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-
HETNAM   6 9JJ 2-yl]methyl hydrogen phosphate
FORMUL      9JJ    C35 H37 B1 F3 N7 O17 P2 1+

RESIDUE   9JK     27
CONECT      C11    3 C12  N10  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      S01    2 C02  H5
CONECT      C02    3 S01  C03  C07
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C11  C08  H10
CONECT      C16    3 C11  C15  H11
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 S01
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 N10
CONECT      H11    1 C16
END   
HET    9JK             27
HETNAM     9JK ~{N}-phenyl-2-sulfanyl-benzamide
FORMUL      9JK    C13 H11 N1 O1 S1

RESIDUE   9JL     59
CONECT      C1     3 C19  C    C12
CONECT      C13    3 C14  C17  C12
CONECT      C14    4 C13  N    H1   H2
CONECT      C15    4 N    H3   H4   H5
CONECT      C17    3 C13  C18  H6
CONECT      C19    3 C1   C18  C1A
CONECT      N      3 C14  C15  C16
CONECT      C      4 C1   H8   H9   H10
CONECT      O      2 C1G  C1L
CONECT      C12    3 C1   C13  H11
CONECT      C16    4 N    H12  H13  H14
CONECT      C18    3 C17  C19  H15
CONECT      C1A    3 C19  C1B  C1N
CONECT      C1B    3 C1A  N1   H16
CONECT      C1C    3 N1   N12  N13
CONECT      C1D    4 C1E  N12  H17  H18
CONECT      C1E    3 C1D  C1F  C1M
CONECT      C1F    3 C1E  C1G  C1K
CONECT      C1G    3 O    C1F  C1H
CONECT      C1H    3 C1G  C1I  H19
CONECT      C1I    3 C1H  C1M  H20
CONECT      C1K    4 C1F  C1L  H21  H7
CONECT      C1L    4 O    C1K  H22  H25
CONECT      C1M    3 C1E  C1I  F
CONECT      C1N    3 C1A  N13  N14
CONECT      C1O    3 C1P  C1Q  N14
CONECT      C1P    2 C1O  N15
CONECT      C1Q    3 C1O  N13  H23
CONECT      F      1 C1M
CONECT      N1     2 C1B  C1C
CONECT      N12    3 C1C  C1D  H24
CONECT      N13    3 C1C  C1N  C1Q
CONECT      N14    2 C1N  C1O
CONECT      N15    1 C1P
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C1B
CONECT      H17    1 C1D
CONECT      H18    1 C1D
CONECT      H19    1 C1H
CONECT      H20    1 C1I
CONECT      H21    1 C1K
CONECT      H22    1 C1L
CONECT      H23    1 C1Q
CONECT      H24    1 N12
CONECT      H7     1 C1K
CONECT      H25    1 C1L
END   
HET    9JL             59
HETSYN     9JL MRTX-2219
HETNAM     9JL (4S)-8-{4-[(dimethylamino)methyl]-2-methylphenyl}-5-{[(
HETNAM   2 9JL 5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imi
HETNAM   3 9JL dazo[1,2-c]pyrimidine-2-carbonitrile
FORMUL      9JL    C26 H25 F N6 O

RESIDUE   9JM    104
CONECT      C3     4 C4   O2   H1   H2
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C12  B1
CONECT      C12    3 C5   C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  O4
CONECT      C17    3 C18  C22  O4
CONECT      C18    3 C17  C19  C1
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H6
CONECT      O2A    2 PA   H7
CONECT      PA     4 O2A  O1A  O5B  O3
CONECT      O1A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H8   H9
CONECT      C4B    4 C5B  O4B  C3B  H10
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H11
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H12
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H13  H14
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H15
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C2B    4 C1B  O2B  C3B  H16
CONECT      O2B    2 C2B  H17
CONECT      C3B    4 C4B  C2B  O3B  H18
CONECT      O3B    2 C3B  H19
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    2 PN   H20
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H21  H22
CONECT      C4D    4 C5D  O4D  C3D  H23
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H24
CONECT      O3D    2 C3D  H25
CONECT      C2D    4 C3D  O2D  C1D  H26
CONECT      O2D    2 C2D  B1
CONECT      C1D    4 O4D  C2D  N1N  H27
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H28
CONECT      C6N    3 N1N  C5N  H29
CONECT      C5N    3 C6N  C4N  H30
CONECT      C4N    3 C5N  C3N  H31
CONECT      C3N    3 C2N  C4N  C7N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N  H32  H33
CONECT      B1     4 C5   O2D  O2   O1
CONECT      O2     2 C3   B1
CONECT      C15    3 C4   C14  H34
CONECT      C22    3 C17  C21  H35
CONECT      C23    2 C20  N7
CONECT      O1     2 B1   H36
CONECT      C1     3 C18  N2   H37
CONECT      N2     2 C1   O6
CONECT      O6     2 N2   H38
CONECT      N7     1 C23
CONECT      O4     2 C14  C17
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C19
CONECT      H6     1 C21
xxCONECT      H7     1 O2A
CONECT      H8     1 C5B
CONECT      H9     1 C5B
CONECT      H10    1 C4B
CONECT      H11    1 C1B
CONECT      H12    1 C8A
CONECT      H13    1 N6A
CONECT      H14    1 N6A
CONECT      H15    1 C2A
CONECT      H16    1 C2B
CONECT      H17    1 O2B
CONECT      H18    1 C3B
CONECT      H19    1 O3B
xxCONECT      H20    1 O1N
CONECT      H21    1 C5D
CONECT      H22    1 C5D
CONECT      H23    1 C4D
CONECT      H24    1 C3D
CONECT      H25    1 O3D
CONECT      H26    1 C2D
CONECT      H27    1 C1D
CONECT      H28    1 C2N
CONECT      H29    1 C6N
CONECT      H30    1 C5N
CONECT      H31    1 C4N
CONECT      H32    1 N7N
CONECT      H33    1 N7N
CONECT      H34    1 C15
CONECT      H35    1 C22
CONECT      H36    1 O1
CONECT      H37    1 C1
CONECT      H38    1 O6
END   
HET    9JM            104
HETNAM     9JM [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1
HETNAM   2 9JM -ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]
HETNAM   3 9JM phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]o
HETNAM   4 9JM xy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
HETNAM   5 9JM  [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b
HETNAM   6 9JM is(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FORMUL      9JM    C36 H38 B1 N9 O18 P2 1+

RESIDUE   9JN     44
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C12  H5
CONECT      C6     3 C2   C15  H6
CONECT      C7     3 C3   C15  H7
CONECT      C8     3 C13  C16  H8
CONECT      C9     3 C4   N21  H9
CONECT      C10    3 C14  N22  H10
CONECT      C11    3 C13  S26  H11
CONECT      C12    3 C5   C14  C17
CONECT      C13    3 C8   C11  C14
CONECT      C14    3 C10  C12  C13
CONECT      C15    3 C6   C7   C20
CONECT      C16    3 C8   C18  S26
CONECT      C17    3 C12  N21  N22
CONECT      C18    3 C16  N23  O25
CONECT      C19    4 C20  N24  H12  H13
CONECT      C20    4 C15  C19  N23  H14
CONECT      N21    2 C9   C17
CONECT      N22    3 C10  C17  H15
CONECT      N23    3 C18  C20  H16
CONECT      N24    3 C19  H17  H18
CONECT      O25    1 C18
CONECT      S26    2 C11  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 N23
CONECT      H17    1 N24
CONECT      H18    1 N24
END   
HET    9JN             44
HETNAM     9JN ~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo
HETNAM   2 9JN [2,3-b]pyridin-3-yl)thiophene-2-carboxamide
FORMUL      9JN    C20 H18 N4 O1 S1

RESIDUE   9JO     85
CONECT      C4     3 C5   N3   NBR
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NBA
CONECT      CAA    4 CAO  H2   H3   H4
CONECT      CAB    4 CBE  H5   H6   H7
CONECT      CAC    4 NBO  H8   H9   H10
CONECT      CAG    3 CAH  CAI  H11
CONECT      CAH    3 CAG  CAJ  H12
CONECT      CAI    3 CAG  CBF  H13
CONECT      CAJ    3 CAH  CBK  H14
CONECT      CAK    3 CAL  CBG  H15
CONECT      CAL    3 CAK  CBJ  H16
CONECT      CAN    3 CBE  CBG  H17
CONECT      CAO    4 CAA  CBC  H18  H19
CONECT      CAP    4 CAR  CBM  H20  H21
CONECT      CAQ    4 CAS  CBM  H22  H23
CONECT      CAR    4 CAP  CBN  H24  H25
CONECT      CAS    4 CAQ  CBN  H26  H27
CONECT      CAT    4 CAV  NBO  H28  H29
CONECT      CAU    4 CAW  NBO  H30  H31
CONECT      CAV    4 CAT  NBP  H32  H33
CONECT      CAW    4 CAU  NBP  H34  H35
CONECT      CAX    4 C5   NBQ  H36  H37
CONECT      CBC    3 CAO  NBB  OAD
CONECT      CBD    3 NBQ  NBR  OAE
CONECT      CBE    3 CAB  CAN  CBJ
CONECT      CBF    3 CAI  CBK  CL1
CONECT      CBG    3 CAK  CAN  NBA
CONECT      CBJ    3 CAL  CBE  NBP
CONECT      CBK    3 CAJ  CBF  NBQ
CONECT      CBM    4 CAP  CAQ  NBB  H38
CONECT      CBN    4 CAR  CAS  NBR  H39
CONECT      NBA    3 C2   CBG  H40
CONECT      NBB    3 CBC  CBM  H41
CONECT      NBO    3 CAC  CAT  CAU
CONECT      NBP    3 CAV  CAW  CBJ
CONECT      NBQ    3 CAX  CBD  CBK
CONECT      NBR    3 C4   CBD  CBN
CONECT      OAD    1 CBC
CONECT      OAE    1 CBD
CONECT      CL1    1 CBF
CONECT      H1     1 C6
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      H30    1 CAU
CONECT      H31    1 CAU
CONECT      H32    1 CAV
CONECT      H33    1 CAV
CONECT      H34    1 CAW
CONECT      H35    1 CAW
CONECT      H36    1 CAX
CONECT      H37    1 CAX
CONECT      H38    1 CBM
CONECT      H39    1 CBN
CONECT      H40    1 NBA
CONECT      H41    1 NBB
END   
HET    9JO             85
HETNAM     9JO N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methyl
HETNAM   2 9JO piperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[
HETNAM   3 9JO 4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
FORMUL      9JO    C33 H41 Cl1 N8 O2

RESIDUE   9JP     60
CONECT      C4     3 C3   C5   H1
CONECT      N1     3 C12  C8   C9
CONECT      C1     3 C2   C6   H2
CONECT      C10    3 C11  N2   O4
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 N1   C11  H4
CONECT      C13    3 C14  C18  O1
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C13  C17  H5
CONECT      C19    3 C15  C20  H6
CONECT      C2     3 C1   C3   O2
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C16  C21  H8
CONECT      C23    2 C20  N4
CONECT      C24    4 C14  H9   H10  H11
CONECT      C25    3 C26  N3   O5
CONECT      C26    4 C25  F1   H12  H13
CONECT      C27    4 N3   H14  H15  H16
CONECT      C3     3 C4   C2   O1
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C1   C5   H18
CONECT      C7     4 C8   O2   H19  H20
CONECT      C8     4 N1   C7   H21  H22
CONECT      C9     3 N1   N2   O3
CONECT      F1     1 C26
CONECT      N2     3 C10  C9   H23
CONECT      N3     3 C17  C25  C27
CONECT      N4     1 C23
CONECT      O1     2 C13  C3
CONECT      O2     2 C2   C7
CONECT      O3     1 C9
CONECT      O4     1 C10
CONECT      O5     1 C25
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 N2
END   
HET    9JP             60
HETNAM     9JP N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   2 9JP )-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-
HETNAM   3 9JP N-methylacetamide
FORMUL      9JP    C27 H23 F1 N4 O5

RESIDUE   9JQ     38
CONECT      C16    3 C17  C15  C09
CONECT      C17    3 C16  C18  F02
CONECT      C18    3 C17  C13  O02
CONECT      C15    3 C16  C14  H1
CONECT      C13    3 C18  C14  H2
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C08  H4
CONECT      C10    3 C11  N01  N02
CONECT      C01    3 C02  C06  N01
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  F01  C05
CONECT      F01    1 C04
CONECT      C05    3 C04  O01  C06
CONECT      O01    2 C05  H7
CONECT      C06    3 C01  C05  H8
CONECT      N01    3 C10  C01  C07
CONECT      C07    4 N01  H9   H10  H11
CONECT      C08    3 C12  C09  H12
CONECT      C09    3 C16  C08  N02
CONECT      N02    2 C10  C09
CONECT      C14    3 C15  C13  H13
CONECT      F02    1 C17
CONECT      O02    2 C18  H14
CONECT      H1     1 C15
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 O01
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C14
CONECT      H14    1 O02
END   
HET    9JQ             38
HETNAM     9JQ 2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methy
HETNAM   2 9JQ l-amino]pyridin-2-yl]phenol
FORMUL      9JQ    C18 H14 F2 N2 O2

RESIDUE   9JR     60
CONECT      N      3 C    C10  C2
CONECT      C      3 N    C1   N2
CONECT      O      1 C3
CONECT      C1     3 C    C5   N1
CONECT      C10    4 N    C11  H1   H2
CONECT      C11    3 C10  C15  C16
CONECT      C12    3 C13  C14  H3
CONECT      C13    3 C12  C15  C17
CONECT      C14    3 C12  C16  H4
CONECT      C15    3 C11  C13  H5
CONECT      C16    3 C11  C14  H6
CONECT      C17    4 C13  N5   H7   H8
CONECT      C18    4 C19  N5   H9   H10
CONECT      C19    4 C18  C21  H11  H12
CONECT      C2     4 N    C3   H13  H14
CONECT      C20    4 C21  N5   H15  H16
CONECT      C21    4 C19  C20  H17  H18
CONECT      C3     3 O    C2   N1
CONECT      C4     3 N2   N3   O1
CONECT      C5     3 C1   N3   N4
CONECT      C6     4 C7   O1   H19  H20
CONECT      C7     4 C6   C8   H21  H22
CONECT      C8     4 C7   C9   H23  H24
CONECT      C9     4 C8   H25  H26  H27
CONECT      N1     3 C1   C3   H28
CONECT      N2     2 C    C4
CONECT      N3     2 C4   C5
CONECT      N4     3 C5   H29  H30
CONECT      N5     3 C17  C18  C20
CONECT      O1     2 C4   C6
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 N1
CONECT      H29    1 N4
CONECT      H30    1 N4
END   
HET    9JR             60
HETNAM     9JR 4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]m
HETNAM   2 9JR ethyl]-5,7-dihydropteridin-6-one
FORMUL      9JR    C22 H30 N6 O2

RESIDUE   9JS     41
CONECT      C4     3 C5   C3   H3
CONECT      C14    3 C13  C15  C17
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   C1
CONECT      C11    3 C12  N4   C16
CONECT      C7     4 C6   H5   H6   H7
CONECT      C8     3 C10  N1   N2
CONECT      C9     3 C10  N3   N4
CONECT      C10    3 C8   C9   O2
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C14  C12  H11
CONECT      N1     3 C8   C3   H8
CONECT      N2     2 C8   S1
CONECT      C3     3 C4   N1   C2
CONECT      N3     2 C9   S1
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      O1     2 C5   H4
CONECT      S1     2 N2   N3
CONECT      O2     1 C10
CONECT      N4     3 C11  C9   H9
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  H13
CONECT      C17    3 C14  O3   N5
CONECT      O3     1 C17
CONECT      N5     3 C17  H14  H15
CONECT      H3     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 O1
CONECT      H9     1 N4
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 N5
CONECT      H15    1 N5
END   
HET    9JS             41
HETNAM     9JS 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-
HETNAM   2 9JS thiadiazin-3-yl}amino)benzamide
FORMUL      9JS    C17 H15 N5 O3 S1

RESIDUE   9JT     27
CONECT      C11    3 C12  N10  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      O09    1 C08
CONECT      C08    3 O09  C07  N10
CONECT      C07    3 C08  C06  C02
CONECT      C06    3 C07  C05  H5
CONECT      C05    3 C06  C04  H6
CONECT      C04    3 C05  C03  H7
CONECT      C03    3 C04  C02  H8
CONECT      C02    3 C07  C03  SE1
CONECT      SE1    2 C02  H9
CONECT      N10    3 C11  C08  H10
CONECT      C16    3 C11  C15  H11
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C06
CONECT      H6     1 C05
CONECT      H7     1 C04
CONECT      H8     1 C03
CONECT      H9     1 SE1
CONECT      H10    1 N10
CONECT      H11    1 C16
END   
HET    9JT             27
HETNAM     9JT ~{N}-phenyl-2-selanyl-benzamide
FORMUL      9JT    C13 H11 N1 O1 Se1

RESIDUE   9JU     66
CONECT      CAW    4 CAX  CAV  H1   H2
CONECT      CAX    4 CAW  CBE  CAY  H3
CONECT      CBE    4 CAX  CBC  H4   H5
CONECT      CAY    4 CAX  CAZ  H6   H7
CONECT      CAZ    4 CAY  CBA  CBB  H8
CONECT      CBA    4 CAZ  CAV  H9   H10
CONECT      CBB    4 CAZ  CBC  H11  H12
CONECT      CBC    4 CBE  CBB  CBD  H13
CONECT      CBD    4 CBC  CAV  H14  H15
CONECT      CAV    4 CAW  CBA  CBD  NAT
CONECT      NAT    3 CAV  CAM  H16
CONECT      CAM    3 NAT  OAU  CAJ
CONECT      OAU    1 CAM
CONECT      CAJ    3 CAM  CAK  NAI
CONECT      CAK    3 CAJ  CAL  CAG
CONECT      CAL    4 CAK  H17  H18  H19
CONECT      NAI    2 CAJ  NAH
CONECT      NAH    3 NAI  CAN  CAG
CONECT      CAN    4 NAH  CAO  H20  H21
CONECT      CAO    4 CAN  CAP  H22  H23
CONECT      CAP    4 CAO  CAQ  H24  H25
CONECT      CAQ    4 CAP  CAR  H26  H27
CONECT      CAR    4 CAQ  OAS  H28  H29
CONECT      OAS    2 CAR  H30
CONECT      CAG    3 CAK  NAH  CAE
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H31
CONECT      CAC    3 CAD  CAB  H32
CONECT      CAB    3 CAC  CAA  H33
CONECT      CAA    3 CAB  CAF  H34
CONECT      CAF    3 CAE  CAA  H35
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAX
CONECT      H4     1 CBE
CONECT      H5     1 CBE
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAZ
CONECT      H9     1 CBA
CONECT      H10    1 CBA
CONECT      H11    1 CBB
CONECT      H12    1 CBB
CONECT      H13    1 CBC
CONECT      H14    1 CBD
CONECT      H15    1 CBD
CONECT      H16    1 NAT
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 OAS
CONECT      H31    1 CAD
CONECT      H32    1 CAC
CONECT      H33    1 CAB
CONECT      H34    1 CAA
CONECT      H35    1 CAF
END   
HET    9JU             66
HETNAM     9JU N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-pheny
HETNAM   2 9JU l-1H-pyrazole-3-carboxamide
FORMUL      9JU    C26 H35 N3 O2

RESIDUE   9JW     37
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  C11
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C05  F07  C08
CONECT      F07    1 C06
CONECT      C08    3 C06  O09  C10
CONECT      O09    2 C08  H5
CONECT      C10    3 C03  C08  H6
CONECT      C11    3 C02  C12  N24
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  N24
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  O21  C22
CONECT      O21    2 C20  H13
CONECT      C22    3 C16  C20  F23
CONECT      F23    1 C22
CONECT      N24    2 C11  C15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 O09
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 O21
END   
HET    9JW             37
HETNAM     9JW 2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethe
HETNAM   2 9JW nyl]pyridin-2-yl]phenol
FORMUL      9JW    C19 H13 F2 N1 O2

RESIDUE   9JX     55
CONECT      C4     3 C1   C12  H1
CONECT      C5     3 C3   C11  H2
CONECT      C6     3 C13  C3   H3
CONECT      C7     3 C2   C14  H4
CONECT      C8     3 C13  C11  H5
CONECT      C10    3 C9   S31  H6
CONECT      C13    3 C6   C8   N26
CONECT      C15    3 C17  N25  S31
CONECT      C17    3 C15  N27  O30
CONECT      C20    4 C22  N27  H7   H8
CONECT      C21    4 C19  N28  H9   H10
CONECT      C22    4 C20  N28  H11  H12
CONECT      C24    4 C18  C23  N28  H13
CONECT      C1     3 C4   C2   H14
CONECT      C2     3 C7   C1   H15
CONECT      C3     3 C5   C6   H16
CONECT      C9     3 C10  N25  H17
CONECT      C11    3 C5   C8   C12
CONECT      C12    3 C4   C11  C14
CONECT      C14    3 C7   C12  CL1
CONECT      C16    3 C18  N26  O29
CONECT      C18    4 C24  C16  H18  H19
CONECT      C19    4 C21  N27  H20  H21
CONECT      C23    4 C24  N26  H22  H23
CONECT      N25    2 C15  C9
CONECT      N26    3 C13  C16  C23
CONECT      N27    3 C17  C20  C19
CONECT      N28    3 C21  C22  C24
CONECT      O29    1 C16
CONECT      O30    1 C17
CONECT      S31    2 C10  C15
CONECT      CL1    1 C14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 C9
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C23
CONECT      H23    1 C23
END   
HET    9JX             55
HETNAM     9JX (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazo
HETNAM   2 9JX le-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
FORMUL      9JX    C24 H23 Cl1 N4 O2 S1

RESIDUE   9JY     63
CONECT      C1     4 S    C    H1   H2
CONECT      C2     4 C3   N    H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      O1     1 S
CONECT      O2     2 C8   H7
CONECT      C11    3 N3   C10  H8
CONECT      C12    3 C13  C15  N3
CONECT      C13    3 C12  N4   H9
CONECT      C14    3 C9   N3   N4
CONECT      C15    3 C12  C16  C21
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H12  H13  H14
CONECT      C20    3 C18  C21  H15
CONECT      C21    3 C15  C20  H16
CONECT      C22    4 N    C5   H17  H18
CONECT      S      4 C1   O1   O    N
CONECT      O      1 S
CONECT      C      4 C1   H19  H20  H21
CONECT      N      3 C2   C22  S
CONECT      C5     4 C22  C4   C6   H22
CONECT      C4     4 C3   C5   H23  H24
CONECT      C6     4 C5   C7   H25  H26
CONECT      C7     4 C6   C8   N1   H27
CONECT      C8     4 O2   C7   H28  H29
CONECT      N1     3 C7   C9   H30
CONECT      C9     3 C14  N1   N2
CONECT      N3     3 C11  C12  C14
CONECT      C10    3 C11  N2   H31
CONECT      N2     2 C9   C10
CONECT      N4     2 C13  C14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O2
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C5
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 N1
CONECT      H31    1 C10
END   
HET    9JY             63
HETNAM     9JY (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-
HETNAM   2 9JY methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-
HETNAM   3 9JY ol
FORMUL      9JY    C23 H31 N5 O3 S1

RESIDUE   9JZ     75
CONECT      O3     1 C5
CONECT      C5     3 O3   C4   N3
CONECT      C4     4 C5   C12  N2   H4
CONECT      C12    4 C4   C18  C14  H12
CONECT      C18    4 C12  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      N2     3 C4   C3   HN2
CONECT      C3     3 N2   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C13  N1   H2
CONECT      C13    4 C2   H13 H13A H13B
CONECT      N1     3 C2   C1   HN1
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N3     3 C5   C9   C6
CONECT      C9     4 N3   C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C28  C6   H7
CONECT      C28    4 C7   H28 H28A H28B
CONECT      C6     4 N3   C7   C10  H6
CONECT      C10    3 C6   O1   N4
CONECT      O1     1 C10
CONECT      N4     3 C10  C11  HN4
CONECT      C11    3 N4   C27  C19
CONECT      C27    3 C11  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C19  H24
CONECT      C19    3 C11  C24  C20
CONECT      C20    3 C19  N6   N5
CONECT      N6     2 C20  C23
CONECT      C23    3 N6   C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  N5   H21
CONECT      N5     2 C20  C21
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    9JZ             75
HETNAM     9JZ (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]a
HETNAM   2 9JZ cetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamid
HETNAM   3 9JZ e
FORMUL      9JZ    C28 H38 N6 O3

RESIDUE   9K0     67
CONECT      O2     1 C23
CONECT      C23    3 O2   C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  H3   H4
CONECT      C22    4 C23  C20  H6   H7
CONECT      C20    4 C22  C18  H8   H9
CONECT      C18    4 C20  C19  C16  H10
CONECT      C19    4 C18  H11  H12  H13
CONECT      C16    4 C18  C15  C10  H14
CONECT      C15    4 C16  C14  H15  H16
CONECT      C14    4 C15  C9   H17  H18
CONECT      C9     4 C14  C10  C8   H19
CONECT      C10    4 C16  C9   C17  C11
CONECT      C17    4 C10  H20  H21  H22
CONECT      C11    4 C10  C12  H23  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C8   H27  H28
CONECT      C8     3 C9   C13  C7
CONECT      C7     3 C8   C6   H29
CONECT      C6     3 C7   C5   H30
CONECT      C5     3 C6   C    C4
CONECT      C      4 C5   C1   H31  H32
CONECT      C4     4 C5   C3   H33  H34
CONECT      C3     4 C4   O    C2   H35
CONECT      O      2 C3   H36
CONECT      C2     3 C3   C21  C1
CONECT      C21    3 C2   H37  H38
CONECT      C1     4 C    C2   O1   H39
CONECT      O1     2 C1   H40
CONECT      H1     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C9
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C7
CONECT      H30    1 C6
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C4
CONECT      H34    1 C4
CONECT      H35    1 C3
CONECT      H36    1 O
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C1
CONECT      H40    1 O1
END   
HET    9K0             67
HETNAM     9K0 (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methy
HETNAM   2 9K0 lidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3
HETNAM   3 9K0 ,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one
FORMUL      9K0    C26 H38 O3

RESIDUE   9K1     48
CONECT      C1     3 N2   C6   N7
CONECT      C3     3 N2   C4   H28
CONECT      C12    4 C13  C15  N11  H32
CONECT      C13    4 C12  O14  H33  H34
CONECT      C15    4 C12  C22  H37  H36
CONECT      C16    3 C17  C10  H38
CONECT      C17    3 C16  C18  H39
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H40
CONECT      C20    3 C19  C10  H41
CONECT      C21    4 C18  H42  H44  H43
CONECT      C22    3 C15  C23  C27
CONECT      C23    3 C22  N24  H45
CONECT      C25    3 C26  N24  H46
CONECT      C26    3 C25  C27  H47
CONECT      C27    3 C22  C26  H48
CONECT      N2     3 C1   C3   C9
CONECT      C4     3 C3   N5   H29
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N11
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   H30
CONECT      C9     3 N2   C8   C10
CONECT      C10    3 C16  C20  C9
CONECT      N11    3 C12  C6   H31
CONECT      O14    2 C13  H35
CONECT      N24    2 C23  C25
CONECT      H28    1 C3
CONECT      H32    1 C12
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H37    1 C15
CONECT      H36    1 C15
CONECT      H38    1 C16
CONECT      H39    1 C17
CONECT      H40    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C21
CONECT      H44    1 C21
CONECT      H43    1 C21
CONECT      H45    1 C23
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C27
CONECT      H29    1 C4
CONECT      H30    1 C8
CONECT      H31    1 N11
CONECT      H35    1 O14
END   
HET    9K1             48
HETNAM     9K1 (2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]a
HETNAM   2 9K1 mino}-3-(pyridin-3-yl)propan-1-ol
FORMUL      9K1    C21 H21 N5 O1

RESIDUE   9K2     39
CONECT      N1     2 C3   N2
CONECT      C2     4 C3   N    H2   H3
CONECT      C3     3 N1   C2   C9
CONECT      C6     3 C7   C5   H4
CONECT      C8     3 C9   C7   H5
CONECT      C9     3 C3   C8   C4
CONECT      C10    3 C11  C15  C7
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  F    C14
CONECT      C16    4 C15  H8   H9   H10
CONECT      F      1 C13
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C16  C14
CONECT      C7     3 C6   C8   C10
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C9   C5   N2
CONECT      N2     3 N1   C4   H1
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H14  H15  H16
CONECT      C      4 N    H17  H18  H19
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C14
CONECT      H12    1 C5
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H1     1 N2
END   
HET    9K2             39
HETNAM     9K2 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-
HETNAM   2 9K2 ~{N},~{N}-dimethyl-methanamine
FORMUL      9K2    C17 H18 F1 N3

RESIDUE   9K3     46
CONECT      N      2 C2   C7
CONECT      C      3 C1   C5   H1
CONECT      O      2 C14  H2
CONECT      C1     3 C    C2   H3
CONECT      C10    4 C9   N4   H4   H5
CONECT      C11    4 C12  N4   H6   H7
CONECT      C12    4 C11  H8   H9   H10
CONECT      C13    4 C14  N3   H11  H12
CONECT      C14    4 O    C13  C15  C16
CONECT      C15    4 C14  H13  H14  H15
CONECT      C16    4 C14  H16  H17  H18
CONECT      C2     3 N    C1   C3
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C    C4   H20
CONECT      C6     3 C3   C8   N3
CONECT      C7     3 N    C8   N1
CONECT      C8     3 C6   C7   N2
CONECT      C9     3 C10  N2   N3
CONECT      N1     3 C7   H21  H22
CONECT      N2     2 C8   C9
CONECT      N3     3 C13  C6   C9
CONECT      N4     3 C10  C11  H23
CONECT      H1     1 C
CONECT      H2     1 O
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 N1
CONECT      H22    1 N1
CONECT      H23    1 N4
END   
HET    9K3             46
HETNAM     9K3 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quin
HETNAM   2 9K3 olin-1-yl}-2-methylpropan-2-ol
FORMUL      9K3    C17 H23 N5 O1

RESIDUE   9K4    101
CONECT      C10    4 C09  N11  C12  H1
CONECT      C13    3 C12  N14  O49
CONECT      C15    4 N14  C16  H2   H3
CONECT      C21    4 C22  N20  H4   H5
CONECT      C22    4 C21  O23  H6   H7
CONECT      C24    4 O23  C25  H8   H9
CONECT      C28    4 C27  O29  H10  H11
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C50
CONECT      C03    3 C02  F04  C05
CONECT      F04    1 C03
CONECT      C05    3 C03  C06  H12
CONECT      C06    3 C05  F07  C08
CONECT      F07    1 C06
CONECT      C08    3 C06  C09  C50
CONECT      C09    4 C10  C08  H13  H14
CONECT      N11    3 C10  H15  H16
CONECT      C12    4 C10  C13  H18  H19
CONECT      N14    3 C13  C15  C48
CONECT      C16    4 C15  N17  H20  H21
CONECT      N17    3 C16  C18  C47
CONECT      C18    4 N17  C19  H23  H24
CONECT      C19    3 C18  N20  O46
CONECT      N20    3 C21  C19  H25
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  O26  H26  H27
CONECT      O26    2 C25  C27
CONECT      C27    4 C28  O26  H28  H29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H30  H31
CONECT      C31    4 C30  O32  H32  H33
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H34  H35
CONECT      C34    4 C33  O35  H36  H37
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37  H38  H39
CONECT      C37    4 C36  O38  H40  H41
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40  H42  H43
CONECT      C40    4 C39  N41  H44  H45
CONECT      N41    3 C40  C42  H46
CONECT      C42    3 N41  C43  O45
CONECT      C43    4 C42  H47  H48  H49
CONECT      O45    1 C42
CONECT      O46    1 C19
CONECT      C47    4 N17  C48  H50  H51
CONECT      C48    4 N14  C47  H52  H53
CONECT      O49    1 C13
CONECT      C50    3 C02  C08  H54
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C05
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 N11
CONECT      H16    1 N11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 N20
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C40
CONECT      H45    1 C40
CONECT      H46    1 N41
CONECT      H47    1 C43
CONECT      H48    1 C43
CONECT      H49    1 C43
CONECT      H50    1 C47
CONECT      H51    1 C47
CONECT      H52    1 C48
CONECT      H53    1 C48
CONECT      H54    1 C50
END   
HET    9K4            101
HETNAM     9K4 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pi
HETNAM   2 9K4 perazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatr
HETNAM   3 9K4 icosan-1-yl)acetamide
FORMUL      9K4    C32 H52 F3 N5 O9

RESIDUE   9K5     47
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H2
CONECT      O4     2 C8   C11
CONECT      O5     2 C10  H3
CONECT      C7     4 C8   O3   H4   H5
CONECT      C8     4 O4   C7   C9   H6
CONECT      C9     4 C8   C10  O6   H7
CONECT      C10    4 O5   C9   C11  H8
CONECT      C11    4 O4   C10  N    H9
CONECT      C12    3 N    N1   H10
CONECT      C13    3 C14  C16  N1
CONECT      C14    3 C13  N    N2
CONECT      C15    3 N2   N3   H11
CONECT      C16    3 C13  N3   N4
CONECT      O2     1 C6
CONECT      C6     3 C2   O2   O3
CONECT      C4     3 C3   S    C5
CONECT      S      4 C4   O1   O    F1
CONECT      O1     1 S
CONECT      O      1 S
CONECT      C5     3 C4   C    H14
CONECT      C      3 C1   C5   H15
CONECT      O3     2 C7   C6
CONECT      O6     2 C9   H16
CONECT      N      3 C11  C12  C14
CONECT      N2     2 C14  C15
CONECT      N3     2 C15  C16
CONECT      N4     3 C16  H17  H18
CONECT      N1     2 C12  C13
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 O5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H14    1 C5
CONECT      H15    1 C
CONECT      H16    1 O6
CONECT      H17    1 N4
CONECT      H18    1 N4
CONECT      F1     1 S
END   
HET    9K5             47
HETNAM     9K5 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 9K5 s(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
FORMUL      9K5    C17 H16 F1 N5 O7 S1

RESIDUE   9K6     40
CONECT      C6     3 S    C14  C7
CONECT      C4     4 C5   C3   H1   H2
CONECT      C2     4 N1   C    H3   H4
CONECT      C8     3 C12  C9   C7
CONECT      C10    3 N2   C11  H5
CONECT      C13    3 C14  C12  H6
CONECT      C1     4 C    H7   H8   H9
CONECT      O1     1 S
CONECT      S      4 C6   O1   O    N
CONECT      O      1 S
CONECT      N      3 S    C5   C
CONECT      C5     4 C4   N    H10  H11
CONECT      C3     4 C4   N1   H12  H13
CONECT      N1     3 C2   C3   H14
CONECT      C      4 C2   C1   N    H16
CONECT      C14    3 C6   C13  H17
CONECT      C12    3 C8   C13  H18
CONECT      C9     3 C8   N2   H19
CONECT      N2     2 C10  C9
CONECT      C11    3 C10  C7   H20
CONECT      C7     3 C6   C8   C11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N1
CONECT      H16    1 C
CONECT      H17    1 C14
CONECT      H18    1 C12
CONECT      H19    1 C9
CONECT      H20    1 C11
END   
HET    9K6             40
HETSYN     9K6 1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin
HETNAM     9K6 5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquin
HETNAM   2 9K6 oline
FORMUL      9K6    C15 H19 N3 O2 S1

RESIDUE   9K7     60
CONECT      C26    4 C25  CL1  H1   H2
CONECT      C25    3 C26  N3   O5
CONECT      C27    4 N3   H3   H4   H5
CONECT      N4     1 C23
CONECT      C24    4 C14  H6   H7   H8
CONECT      C22    3 C21  C16  H9
CONECT      C21    3 C22  C20  H10
CONECT      N3     3 C25  C27  C17
CONECT      C23    2 N4   C20
CONECT      C20    3 C21  C23  C19
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O2
CONECT      C7     4 C8   O2   H12  H13
CONECT      C6     3 C1   C5   H14
CONECT      C5     3 C6   C4   H15
CONECT      C4     3 C5   C3   H16
CONECT      C3     3 C2   C4   O1
CONECT      C8     4 C7   N1   H17  H18
CONECT      C9     3 N1   N2   O3
CONECT      C10    3 C11  N2   O4
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C11  N1   H20
CONECT      C13    3 O1   C14  C18
CONECT      O2     2 C2   C7
CONECT      O1     2 C3   C13
CONECT      N1     3 C8   C9   C12
CONECT      C14    3 C24  C13  C15
CONECT      N2     3 C9   C10  H21
CONECT      C15    3 C14  C19  C16
CONECT      C19    3 C20  C15  H22
CONECT      O5     1 C25
CONECT      C16    3 C22  C15  C17
CONECT      C17    3 N3   C16  C18
CONECT      C18    3 C13  C17  H23
CONECT      O4     1 C10
CONECT      O3     1 C9
CONECT      CL1    1 C26
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C22
CONECT      H10    1 C21
CONECT      H11    1 C1
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 N2
CONECT      H22    1 C19
CONECT      H23    1 C18
END   
HET    9K7             60
HETNAM     9K7 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrim
HETNAM   2 9K7 idin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-
HETNAM   3 9K7 N-methylacetamide
FORMUL      9K7    C27 H23 Cl1 N4 O5

RESIDUE   9K8     53
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      O4     2 C10  C13
CONECT      O5     2 C12  H4
CONECT      C7     3 C2   C6   S
CONECT      C8     3 O2   C5   O3
CONECT      C9     4 C10  O3   H5   H6
CONECT      C10    4 O4   C9   C11  H7
CONECT      C11    4 C10  C12  O6   H8
CONECT      C12    4 O5   C11  C13  H9
CONECT      C13    4 O4   C12  N    H10
CONECT      C14    3 N    N1   H11
CONECT      C15    3 C16  C18  N1
CONECT      C16    3 C15  N    N2
CONECT      O2     1 C8
CONECT      C5     3 C8   C4   C6
CONECT      C4     3 C3   C5   H12
CONECT      C6     3 C7   C5   H13
CONECT      S      4 C7   O1   O    F
CONECT      O1     1 S
CONECT      O      1 S
CONECT      C      4 C1   H15  H16  H17
CONECT      O3     2 C8   C9
CONECT      O6     2 C11  H18
CONECT      N      3 C13  C14  C16
CONECT      N2     2 C16  C17
CONECT      C17    3 N2   N3   H19
CONECT      N3     2 C17  C18
CONECT      C18    3 C15  N3   N4
CONECT      N4     3 C18  H20  H21
CONECT      N1     2 C14  C15
CONECT      F      1 S
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 O5
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 O6
CONECT      H19    1 C17
CONECT      H20    1 N4
CONECT      H21    1 N4
END   
HET    9K8             53
HETNAM     9K8 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 9K8 s(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-
HETNAM   3 9K8 benzoate
FORMUL      9K8    C19 H20 F1 N5 O7 S1

RESIDUE   9K9     35
CONECT      O      1 C2
CONECT      C2     3 O    C    N1
CONECT      C      3 C2   N3   C1
CONECT      N3     2 C    C4
CONECT      C4     3 N3   N2   H1
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   N4   N
CONECT      N4     3 C3   H2   H3
CONECT      N      3 C3   C1   H4
CONECT      C1     3 C    N    N2
CONECT      N2     3 C4   C1   C5
CONECT      C5     4 N2   C6   O1   H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   P
CONECT      O1     2 C5   C8
CONECT      C8     4 O1   C9   C7   H7
CONECT      C9     4 C8   O2   H8   H9
CONECT      O2     2 C9   H10
CONECT      C7     4 C6   C8   O4   H11
CONECT      O4     2 C7   P
CONECT      P      4 O3   O4   O6   O5
CONECT      O6     2 P    H12
CONECT      O5     1 P
CONECT      H1     1 C4
CONECT      H2     1 N4
CONECT      H3     1 N4
CONECT      H4     1 N
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 O2
CONECT      H11    1 C7
xxCONECT      H12    1 O6
END   
HET    9K9             35
HETNAM     9K9 2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethy
HETNAM   2 9K9 l)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]diox
HETNAM   3 9K9 aphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
FORMUL      9K9    C10 H12 N5 O7 P1

RESIDUE   9KB     44
CONECT      C10    3 C09  N11  H1
CONECT      C13    4 N04  C14  H2   H3
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C22  C19  F21
CONECT      C22    3 C20  C23  H4
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N15
CONECT      C03    4 C02  N04  H5   H6
CONECT      N04    3 C13  C03  C05
CONECT      C05    4 N04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  N08  H12  H13
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 C10  N08  H14
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  H15
CONECT      C14    4 C13  N15  H16  H17
CONECT      N15    3 C02  C14  C16
CONECT      C16    4 C17  N15  H18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C18  H21
CONECT      F21    1 C20
CONECT      C23    3 C17  C22  H22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C22
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C23
END   
HET    9KB             44
HETNAM     9KB 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)pip
HETNAM   2 9KB erazin-2-one
FORMUL      9KB    C17 H21 F1 N4 O1

RESIDUE   9KD     58
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O2
CONECT      C4     3 C3   C5   H2
CONECT      O5     1 C25
CONECT      C7     4 O2   C8   H3   H4
CONECT      C9     3 N1   N2   O3
CONECT      C11    3 C10  C12  H5
CONECT      C13    3 C14  O1   C18
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  N3
CONECT      C19    3 C15  C20  H6
CONECT      C21    3 C22  C20  H7
CONECT      C22    3 C16  C21  H8
CONECT      C23    2 C20  N4
CONECT      C24    4 C14  H9   H10  H11
CONECT      C25    3 O5   C26  N3
CONECT      C26    3 C25  C27  H12
CONECT      C27    3 C26  H13  H14
CONECT      C3     3 C2   C4   O1
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      O1     2 C13  C3
CONECT      O2     2 C2   C7
CONECT      C8     4 C7   N1   H17  H18
CONECT      N1     3 C9   C8   C12
CONECT      N2     3 C9   C10  H19
CONECT      C10    3 C11  N2   O4
CONECT      C12    3 C11  N1   H20
CONECT      C18    3 C13  C17  H21
CONECT      C20    3 C19  C21  C23
CONECT      O3     1 C9
CONECT      O4     1 C10
CONECT      N3     3 C17  C25  H22
CONECT      N4     1 C23
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 N2
CONECT      H20    1 C12
CONECT      H21    1 C18
CONECT      H22    1 N3
END   
HET    9KD             58
HETNAM     9KD N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   2 9KD )-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-ena
HETNAM   3 9KD mide
FORMUL      9KD    C27 H22 N4 O5

RESIDUE   9KE     44
CONECT      C10    3 C09  N11  H1
CONECT      C13    4 N04  C14  H2   H3
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C22  C19  CL1
CONECT      C22    3 C20  C23  H4
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N15
CONECT      C03    4 C02  N04  H5   H6
CONECT      N04    3 C13  C03  C05
CONECT      C05    4 N04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  N08  H12  H13
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 C10  N08  H14
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  H15
CONECT      C14    4 C13  N15  H16  H17
CONECT      N15    3 C02  C14  C16
CONECT      C16    4 C17  N15  H18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C18  H21
CONECT      CL1    1 C20
CONECT      C23    3 C17  C22  H22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C22
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C23
END   
HET    9KE             44
HETNAM     9KE 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)pip
HETNAM   2 9KE erazin-2-one
FORMUL      9KE    C17 H21 Cl1 N4 O1

RESIDUE   9KF     39
CONECT      CAA    4 CAN  H1   H2   H3
CONECT      CAB    4 CAU  H4   H5   H6
CONECT      CAE    3 CAF  CAG  H7
CONECT      CAF    3 CAE  CAI  H8
CONECT      CAG    3 CAE  CAJ  H9
CONECT      CAH    3 CAK  CAL  H10
CONECT      CAI    3 CAF  CAR  H11
CONECT      CAJ    3 CAG  CAR  H12
CONECT      CAK    3 CAH  CAS  H13
CONECT      CAL    3 CAH  CAT  H14
CONECT      CAM    3 CAS  CAT  H15
CONECT      CAN    4 CAA  OAO  H16  H17
CONECT      CAP    3 CAU  OAC  OAO
CONECT      CAQ    3 CAR  CAS  OAD
CONECT      CAR    3 CAI  CAJ  CAQ
CONECT      CAS    3 CAK  CAM  CAQ
CONECT      CAT    3 CAL  CAM  CAU
CONECT      CAU    4 CAB  CAP  CAT  H19
CONECT      OAC    1 CAP
CONECT      OAD    1 CAQ
CONECT      OAO    2 CAN  CAP
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H19    1 CAU
END   
HET    9KF             39
HETNAM     9KF ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
FORMUL      9KF    C18 H18 O3

RESIDUE   9KG     61
CONECT      N1     3 C9   C12  C8
CONECT      C2     3 C1   C3   O2
CONECT      N2     3 C9   C10  H1
CONECT      N3     3 C17  C25  C27
CONECT      C4     3 C3   C5   H2
CONECT      N4     1 C23
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C8   O2   H4   H5
CONECT      C9     3 N1   N2   O3
CONECT      C1     3 C2   C6   H6
CONECT      C10    3 N2   C11  O4
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 N1   C11  H8
CONECT      C13    3 C14  C18  O1
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 N3   C16  C18
CONECT      C18    3 C13  C17  H9
CONECT      C19    3 C15  C20  H10
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C16  C21  H12
CONECT      C23    2 N4   C20
CONECT      C24    4 C14  H13  H14  H15
CONECT      C25    3 N3   C26  O5
CONECT      C26    3 C25  C28  H16
CONECT      C27    4 N3   H17  H18  H19
CONECT      C28    3 C26  H20  H21
CONECT      C3     3 C2   C4   O1
CONECT      C5     3 C4   C6   H22
CONECT      C8     4 N1   C7   H23  H24
CONECT      O1     2 C13  C3
CONECT      O2     2 C2   C7
CONECT      O3     1 C9
CONECT      O4     1 C10
CONECT      O5     1 C25
CONECT      H1     1 N2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C1
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C5
CONECT      H23    1 C8
CONECT      H24    1 C8
END   
HET    9KG             61
HETNAM     9KG N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   2 9KG )-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylp
HETNAM   3 9KG rop-2-enamide
FORMUL      9KG    C28 H24 N4 O5

RESIDUE   9KH     22
CONECT      C2     3 C3   O1   C7
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   N5   C10
CONECT      C6     3 N5   C7   O8
CONECT      O1     2 C2   H2
CONECT      N5     2 C4   C6
CONECT      C7     3 C2   C6   H3
CONECT      O8     2 C6   H1
CONECT      C9     4 C3   H4   H5   H6
CONECT      C10    4 C4   C12  H7   H8
CONECT      C12    3 C10  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H9
CONECT      H2     1 O1
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 O14
CONECT      H1     1 O8
END   
HET    9KH             22
HETNAM     9KH 6-carboxy methyl-4-hydroxy-2-pyridinol
FORMUL      9KH    C8 H9 N1 O4

RESIDUE   9KJ     53
CONECT      C20    4 C19  O21  H1A  H2A
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C07
CONECT      C07    4 O1   C08  C19  H12
CONECT      C08    4 C07  O09  C10  H13
CONECT      O09    2 C08  H14
CONECT      C10    4 C08  C11  N13  H15
CONECT      C11    4 C10  O12  H16  H17
CONECT      O12    2 C11  H18
CONECT      N13    3 C10  C14  C19
CONECT      C14    4 N13  P15  H20  H21
CONECT      P15    4 C14  O16  O17  O18
CONECT      O16    2 P15  H22
CONECT      O17    2 P15  H23
CONECT      O18    1 P15
CONECT      C19    4 C20  C07  N13  H24
CONECT      O21    2 C20  H25
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H1A    1 C20
CONECT      H2A    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 O09
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 O12
CONECT      H20    1 C14
CONECT      H21    1 C14
xxCONECT      H22    1 O16
xxCONECT      H23    1 O17
CONECT      H24    1 C19
CONECT      H25    1 O21
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    9KJ             53
HETSYN     9KJ {[(2R,3R,4R,5R)-3-(alpha-D-glucosyloxy)-4-hydroxy-2,5-b
HETSYN   2 9KJ is(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
HETSYN   3 9KJ ; {[(2R,3R,4R,5R)-3-(D-glucosyloxy)-4-hydroxy-2,5-bis(h
HETSYN   4 9KJ ydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid; {[
HETSYN   5 9KJ (2R,3R,4R,5R)-3-(glucosyloxy)-4-hydroxy-2,5-bis(hydroxy
HETSYN   6 9KJ methyl)pyrrolidin-1-yl]methyl}phosphonic acid
HETNAM     9KJ {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy
HETNAM   2 9KJ -2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphoni
HETNAM   3 9KJ c acid
FORMUL      9KJ    C13 H26 N1 O12 P1

RESIDUE   9KK     25
CONECT      N      3 CA   CM   H
CONECT      CE     4 CD   HE3  HE2  HE1
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 N    CB   C    HA
CONECT      CM     4 N    HM1  HM3  HM2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      HM1    1 CM
CONECT      HM3    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    9KK             25
HETNAM     9KK N-methyl norleucine
FORMUL      9KK    C7 H15 N1 O2

RESIDUE   9KL     33
CONECT      C10    3 C09  C11 H101
CONECT      O13    1 C12
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03  C06 H021
CONECT      C03    3 C02  O04  O05
CONECT      C06    3 C02  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C06 H111
CONECT      C12    3 O13  C08  C14
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      O04    1 C03
CONECT      O05    2 C03  H1
CONECT     H101    1 C10
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H1     1 O05
END   
HET    9KL             33
HETSYN     9KL Dexketoprofen
HETNAM     9KL (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
FORMUL      9KL    C16 H14 O3

RESIDUE   9KO     80
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 C12  F14  F15  F16
CONECT      C17    3 C08  C12  H2
CONECT      C20    3 C02  C19  N21
CONECT      C22    3 N21  N23  O48
CONECT      C24    4 N23  H3   H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C20  C01  C03
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C19  N06
CONECT      C07    3 C08  N06  O18
CONECT      C08    3 C17  C07  C09
CONECT      C09    3 C10  C08  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C17  C11
CONECT      C19    3 C20  C05  H13
CONECT      C25    3 C46  N23  N26
CONECT      C27    3 N26  N28  N44
CONECT      C29    3 C30  C34  N28
CONECT      C30    3 C29  C31  H14
CONECT      C31    3 C30  C32  H15
CONECT      C32    3 C31  N33  N35
CONECT      C34    3 C29  N33  H16
CONECT      C36    4 C37  N35  H17  H18
CONECT      C37    4 C36  N38  H19  H20
CONECT      C39    3 C40  N38  O41
CONECT      C40    4 C39  H21  H22  H23
CONECT      C42    4 C43  N38  H24  H25
CONECT      C43    4 C42  N35  H26  H27
CONECT      C45    3 C46  N44  H28
CONECT      C46    3 C25  C45  C47
CONECT      C47    4 C46  N21  H29  H30
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      N06    3 C05  C07  H31
CONECT      N21    3 C20  C22  C47
CONECT      N23    3 C22  C24  C25
CONECT      N26    2 C25  C27
CONECT      N28    3 C27  C29  H32
CONECT      N33    2 C32  C34
CONECT      N35    3 C32  C36  C43
CONECT      N38    3 C37  C39  C42
CONECT      N44    2 C27  C45
CONECT      O18    1 C07
CONECT      O41    1 C39
CONECT      O48    1 C22
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C19
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C34
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 C40
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C42
CONECT      H25    1 C42
CONECT      H26    1 C43
CONECT      H27    1 C43
CONECT      H28    1 C45
CONECT      H29    1 C47
CONECT      H30    1 C47
CONECT      H31    1 N06
CONECT      H32    1 N28
END   
HET    9KO             80
HETNAM     9KO N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}
HETNAM   2 9KO -1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2
HETNAM   3 9KO H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
FORMUL      9KO    C33 H32 F3 N9 O3

RESIDUE   9KP     45
CONECT      C10    3 C11  NZ   C14
CONECT      C11    3 C10  O13  O12
CONECT      O13    1 C11
CONECT      C15    3 C16  C14  H1
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H2
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C19  C21  H4
CONECT      C22    3 C17  O23  O24
CONECT      N      3 CA   H    H7
CONECT      CA     4 N    C    CB   H8
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     4 CB   CD   H12  H13
CONECT      CD     4 CG   CE   H14  H15
CONECT      CE     4 CD   NZ   H16  H17
CONECT      NZ     2 C10  CE
CONECT      O12    2 C11  H18
CONECT      C14    3 C10  C15  H19
CONECT      C21    3 C16  C20  H20
CONECT      O23    2 C22  H21
CONECT      O24    1 C22
CONECT      H1     1 C15
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H      1 N
CONECT      H7     1 N
CONECT      H8     1 CA
CONECT      OXT    2 C    HXT
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 CD
CONECT      H15    1 CD
CONECT      H16    1 CE
CONECT      H17    1 CE
CONECT      H18    1 O12
CONECT      H19    1 C14
CONECT      H20    1 C21
CONECT      H21    1 O23
CONECT      HXT    1 OXT
END   
HET    9KP             45
HETNAM     9KP (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1
HETNAM   2 9KP -ylidene]-L-lysine
FORMUL      9KP    C17 H20 N2 O6

RESIDUE   9KQ     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAP
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAA
CONECT      C5     3 C4   C6   CAD
CONECT      C6     3 N1   C5   NAQ
CONECT      CAA    3 C4   CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 C5   CAC  HAD
CONECT      CAK    3 CAL  CAP  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 C2   CAK  CAO
CONECT      CAQ    3 NAQ  NAT  HAQ
CONECT      NAQ    3 C6   CAQ  CAR
CONECT      CAR    3 NAQ  NAS  HAR
CONECT      NAS    2 CAR  NAT
CONECT      NAT    2 CAQ  NAS
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
END   
HET    9KQ             32
HETNAM     9KQ 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
FORMUL      9KQ    C16 H11 N5

RESIDUE   9KR     70
CONECT      O2     1 C23
CONECT      C23    3 O2   C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  H3
CONECT      C26    4 C25  H5   H6   H7
CONECT      C22    4 C23  C20  H8   H9
CONECT      C20    4 C22  C18  H10  H11
CONECT      C18    4 C20  C19  C16  H12
CONECT      C19    4 C18  H13  H14  H15
CONECT      C16    4 C18  C15  C10  H16
CONECT      C15    4 C16  C14  H17  H18
CONECT      C14    4 C15  C9   H19  H20
CONECT      C9     4 C14  C10  C8   H21
CONECT      C10    4 C16  C9   C17  C11
CONECT      C17    4 C10  H22  H23  H24
CONECT      C11    4 C10  C12  H25  H26
CONECT      C12    4 C11  C13  H27  H28
CONECT      C13    4 C12  C8   H29  H30
CONECT      C8     3 C9   C13  C7
CONECT      C7     3 C8   C6   H31
CONECT      C6     3 C7   C5   H32
CONECT      C5     3 C6   C    C4
CONECT      C      4 C5   C1   H33  H34
CONECT      C4     4 C5   C3   H35  H36
CONECT      C3     4 C4   O    C2   H37
CONECT      O      2 C3   H38
CONECT      C2     3 C3   C21  C1
CONECT      C21    3 C2   H39  H40
CONECT      C1     4 C    C2   O1   H41
CONECT      O1     2 C1   H42
CONECT      H1     1 C24
CONECT      H3     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C9
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C7
CONECT      H32    1 C6
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C3
CONECT      H38    1 O
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C1
CONECT      H42    1 O1
END   
HET    9KR             70
HETNAM     9KR (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-met
HETNAM   2 9KR hylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2
HETNAM   3 9KR ,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one
FORMUL      9KR    C27 H40 O3

RESIDUE   9KS     20
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C3   O2
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 N1   C1   O1
CONECT      O1     1 C2
CONECT      C3     3 N1   C4   C8
CONECT      O2     2 C8   H9
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 O2
END   
HET    9KS             20
HETNAM     9KS N-(2-hydroxyphenyl)acetamide
FORMUL      9KS    C8 H9 N1 O2

RESIDUE   9KT     24
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C2   C6   N2
CONECT      C10    4 N2   H5   H6   H7
CONECT      C1     4 N1   H8   H9   H10
CONECT      C8     3 C9   N2   O1
CONECT      C9     3 C8   N1   O2
CONECT      N1     3 C2   C1   C9
CONECT      N2     3 C7   C10  C8
CONECT      O1     1 C8
CONECT      O2     1 C9
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
END   
HET    9KT             24
HETNAM     9KT 1,4-dimethylquinoxaline-2,3-dione
FORMUL      9KT    C10 H10 N2 O2

RESIDUE   9KU     49
CONECT      C1     3 C2   N3   O1
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  C9
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C13  C17  H7
CONECT      C19    4 C20  N2   H8   H9
CONECT      C2     3 C1   C3   O2
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  C6   H12  H13
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   O3   O4
CONECT      C5     3 C6   N1   N3
CONECT      C6     4 C21  C5   N2   H14
CONECT      C7     3 C8   N2   O6
CONECT      C8     4 C7   O5   H15  H16
CONECT      C9     3 C10  C14  O5
CONECT      N1     2 C3   C5
CONECT      N2     3 C19  C6   C7
CONECT      N3     3 C1   C5   H17
CONECT      O1     1 C1
CONECT      O2     2 C2   H18
CONECT      O3     2 C4   H19
CONECT      O4     1 C4
CONECT      O5     2 C8   C9
CONECT      O6     1 C7
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 N3
CONECT      H18    1 O2
CONECT      H19    1 O3
END   
HET    9KU             49
HETSYN     9KU SRI-29789
HETNAM     9KU 5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrro
HETNAM   2 9KU lidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic ac
HETNAM   3 9KU id
FORMUL      9KU    C21 H19 N3 O6

RESIDUE   9KV     71
CONECT      N3     2 C10  C1
CONECT      C4     3 C1   C11  S6
CONECT      C5     3 C7   N13  O14
CONECT      C7     4 C5   C16  N2   H1
CONECT      C8     3 C10  C18  N2
CONECT      C10    3 N3   C8   C19
CONECT      C15    3 C20  C21  C9
CONECT      C17    4 C24  C25  N13  H2
CONECT      C20    3 C15  C29  H3
CONECT      C21    3 C15  C28  H4
CONECT      C22    4 C16  C31  H5   H6
CONECT      C24    4 C17  C33  H7   H8
CONECT      C26    3 C18  C27  H9
CONECT      C28    3 C21  C34  H10
CONECT      C1     3 N3   C4   N2
CONECT      C16    4 C7   C22  C23  H11
CONECT      C18    3 C8   C26  H12
CONECT      C19    3 C10  C27  H13
CONECT      C23    4 C16  C30  H14  H15
CONECT      C25    4 C17  C32  H16  H17
CONECT      C27    3 C26  C19  H18
CONECT      C30    4 C23  C36  H19  H20
CONECT      C31    4 C22  C36  H21  H22
CONECT      C32    4 C25  C35  H23  H24
CONECT      C33    4 C24  C35  H25  H26
CONECT      C35    4 C32  C33  H27  H28
CONECT      C36    4 C30  C31  H29  H30
CONECT      N13    3 C5   C17  H31
CONECT      N2     3 C7   C8   C1
CONECT      O14    1 C5
CONECT      C11    3 C4   C12  H32
CONECT      C12    3 C11  C9   H33
CONECT      C29    3 C20  C34  H34
CONECT      C34    3 C28  C29  H35
CONECT      C9     3 C15  C12  S6
CONECT      S6     2 C4   C9
CONECT      H1     1 C7
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H31    1 N13
CONECT      H32    1 C11
CONECT      H33    1 C12
CONECT      H34    1 C29
CONECT      H35    1 C34
END   
HET    9KV             71
HETNAM     9KV (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-b
HETNAM   2 9KV enzimidazol-1-yl]acetamide
FORMUL      9KV    C31 H35 N3 O1 S1

RESIDUE   9KW     62
CONECT      C4     3 C5   N1   C23
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C11  N2
CONECT      C11    3 C6   N3   C22
CONECT      C7     4 C8   N2   H3   H4
CONECT      C8     4 C7   O2   H5   H6
CONECT      C9     4 C10  O2   H7   H8
CONECT      C10    4 C9   N2   H9   H10
CONECT      C12    3 C13  C21  S
CONECT      C13    3 C14  C12  H11
CONECT      N1     3 C4   C3   C2
CONECT      N2     3 C6   C7   C10
CONECT      C3     4 N1   H12  H13  H14
CONECT      N3     3 C11  S    H15
CONECT      N      3 C    C1   C23
CONECT      C      4 N    H16  H17  H18
CONECT      O      1 C1
CONECT      C1     3 N    O    C2
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C2     3 N1   C1   O1
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C12  C20  H27
CONECT      C22    3 C11  C23  H28
CONECT      C23    3 C4   N    C22
CONECT      O1     1 C2
CONECT      O2     2 C8   C9
CONECT      O3     1 S
CONECT      O4     1 S
CONECT      S      4 C12  N3   O3   O4
CONECT      H1     1 C14
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N3
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C21
CONECT      H28    1 C22
END   
HET    9KW             62
HETNAM     9KW ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylide
HETNAM   2 9KW ne)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sul
HETNAM   3 9KW fonamide
FORMUL      9KW    C24 H28 N4 O5 S1

RESIDUE   9KX     68
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   C    H2
CONECT      C2     3 C1   C3   C9
CONECT      C3     4 C2   C4   O    H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C14
CONECT      C9     3 C2   H8   H9
CONECT      C10    4 C8   C11  C15  H10
CONECT      C11    4 C10  C12  C17  C18
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C8   C13  H15  H16
CONECT      C15    4 C10  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C11  C16  C19  H21
CONECT      C18    4 C11  H22  H23  H24
CONECT      C19    4 C17  C20  C21  H25
CONECT      C20    4 C19  H26  H27  H28
CONECT      O2     1 C21
CONECT      C21    3 C19  O2   C22
CONECT      C22    3 C21  C23  H29
CONECT      C23    3 C22  C24  H30
CONECT      C24    3 C23  C25  H31
CONECT      C25    3 C24  C26  H32
CONECT      C26    4 C25  H33  H34  H35
CONECT      O      2 C3   H36
CONECT      C      4 C1   C5   H37  H38
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 O
CONECT      H37    1 C
CONECT      H38    1 C
END   
HET    9KX             68
HETNAM     9KX (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methy
HETNAM   2 9KX lidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3
HETNAM   3 9KX ,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one
FORMUL      9KX    C27 H38 O3

RESIDUE   9KY     68
CONECT      N3     2 C7   C1
CONECT      C4     3 C5   O10  N8
CONECT      C5     4 C4   N2   C11  H1
CONECT      C6     3 C7   N2   C18
CONECT      C7     3 N3   C6   C19
CONECT      C13    3 C9   C16  H2
CONECT      C15    3 C17  C12  H3
CONECT      C17    3 C15  C21  C16
CONECT      C21    4 C17  O20  H4   H5
CONECT      C22    4 C11  C29  H6   H7
CONECT      C24    4 C14  C31  H8   H9
CONECT      C26    3 C27  C18  H10
CONECT      C28    4 C33  C23  H11  H12
CONECT      C1     3 N3   N2   C9
CONECT      N2     3 C5   C6   C1
CONECT      O10    1 C4
CONECT      N8     3 C4   C14  H13
CONECT      C14    4 C24  N8   C25  H14
CONECT      C31    4 C24  C32  H15  H16
CONECT      C32    4 C31  C30  H17  H18
CONECT      C30    4 C32  C25  H19  H20
CONECT      C25    4 C14  C30  H21  H22
CONECT      C11    4 C5   C22  C23  H23
CONECT      C29    4 C22  C33  H24  H25
CONECT      C33    4 C28  C29  H26  H27
CONECT      C23    4 C28  C11  H28  H29
CONECT      C19    3 C7   C27  H30
CONECT      C27    3 C26  C19  H31
CONECT      C18    3 C6   C26  H32
CONECT      C9     3 C13  C1   C12
CONECT      C12    3 C15  C9   H33
CONECT      C16    3 C13  C17  H34
CONECT      O20    2 C21  H35
CONECT      H1     1 C5
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 N8
CONECT      H14    1 C14
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C11
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C19
CONECT      H31    1 C27
CONECT      H32    1 C18
CONECT      H33    1 C12
CONECT      H34    1 C16
CONECT      H35    1 O20
END   
HET    9KY             68
HETNAM     9KY (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H
HETNAM   2 9KY -benzimidazol-1-yl}acetamide
FORMUL      9KY    C28 H35 N3 O2

RESIDUE   9KZ     32
CONECT      C3     3 C2   C4   C12
CONECT      C8     3 C9   C7   H1
CONECT      C9     3 C8   C10  H2
CONECT      O1     1 C2
CONECT      C1     4 O    C    H3   H4
CONECT      C2     3 C3   O1   O
CONECT      C10    3 C9   C11  H5
CONECT      C4     3 C3   C5   N
CONECT      C5     4 C4   H6   H7   H8
CONECT      C6     3 C7   C11  N
CONECT      C7     3 C8   C6   H9
CONECT      C12    3 C3   C11  C13
CONECT      C11    3 C10  C6   C12
CONECT      O      2 C1   C2
CONECT      C      4 C1   H10  H11  H12
CONECT      C13    4 C12  H13  H14  H15
CONECT      N      2 C4   C6
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C10
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
END   
HET    9KZ             32
HETNAM     9KZ ethyl 2,4-dimethylquinoline-3-carboxylate
FORMUL      9KZ    C14 H15 N1 O2

RESIDUE   9L0     48
CONECT      C11    3 N10  N12  N24
CONECT      C13    4 C14  N12  H1   H2
CONECT      C16    4 C17  C15  H3   H4
CONECT      C19    3 C20  C15  O18
CONECT      C17    4 C16  O18  H5   H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C14  F23
CONECT      C26    3 C29  C25  N27
CONECT      C28    3 C08  N24  N27
CONECT      C29    2 C26  N30
CONECT      C01    4 N02  H9   H10  H11
CONECT      C04    3 C05  C06  N03
CONECT      C05    4 C04  H12  H13  H14
CONECT      C06    3 C04  C07  H15
CONECT      C07    3 C06  C08  N02
CONECT      C08    3 C28  C07  C09
CONECT      C09    3 C08  N10  H16
CONECT      C14    3 C13  C22  C15
CONECT      C15    3 C16  C19  C14
CONECT      C25    3 C26  N24  H17
CONECT      F23    1 C22
CONECT      N02    3 C01  C07  N03
CONECT      N03    2 C04  N02
CONECT      N10    2 C11  C09
CONECT      N12    3 C11  C13  H18
CONECT      N24    3 C11  C28  C25
CONECT      N27    2 C26  C28
CONECT      N30    1 C29
CONECT      O18    2 C19  C17
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C09
CONECT      H17    1 C25
CONECT      H18    1 N12
END   
HET    9L0             48
HETSYN     9L0 MRTX-1919
HETNAM     9L0 (4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3
HETNAM   2 9L0 -dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]p
HETNAM   3 9L0 yrimidine-2-carbonitrile
FORMUL      9L0    C21 H18 F N7 O

RESIDUE   9L1     84
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C5   O10  O9
CONECT      C15    4 C14  C18  C19  H3
CONECT      C17    4 C14  C23  H4   H5
CONECT      C20    4 C16  C23  C27  H6
CONECT      C21    4 C16  C25  H7   H8
CONECT      C22    4 C16  H9   H10  H11
CONECT      C24    4 C28  C18  C29  C30
CONECT      C26    4 C28  C19  H12  H13
CONECT      C28    4 C24  C26  C33  H14
CONECT      C1     3 C6   C11  C2
CONECT      C11    3 C1   O12  O13
CONECT      C14    4 C15  C17  C16  H15
CONECT      C16    4 C20  C21  C22  C14
CONECT      C18    4 C15  C24  C25  H16
CONECT      C19    4 C15  C26  H17  H18
CONECT      C2     3 C1   C3   H19
CONECT      C23    4 C17  C20  H20  H21
CONECT      C25    4 C21  C18  H22  H23
CONECT      C27    4 C20  C31  C32  H24
CONECT      C29    4 C24  C34  H25  H26
CONECT      C3     3 C4   C2   N7
CONECT      C30    4 C24  H27  H28  H29
CONECT      C31    4 C27  C35  H30  H31
CONECT      C32    4 C27  H32  H33  H34
CONECT      C33    4 C28  C36  H35  H36
CONECT      C34    4 C29  C36  H37  H38
CONECT      C35    4 C31  C37  H39  H40
CONECT      C36    4 C33  C34  O38  H41
CONECT      C37    3 C35  N7   O39
CONECT      N7     3 C3   C37  H42
CONECT      O10    1 C8
CONECT      O12    1 C11
CONECT      O13    2 C11  H43
CONECT      O38    2 C36  H44
CONECT      O39    1 C37
CONECT      O9     2 C8   H45
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C2
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 N7
CONECT      H43    1 O13
CONECT      H44    1 O38
CONECT      H45    1 O9
END   
HET    9L1             84
HETNAM     9L1 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan
HETNAM   2 9L1 -24-yl]amino}benzene-1,3-dicarboxylic acid
FORMUL      9L1    C32 H45 N1 O6

RESIDUE   9L2     41
CONECT      O6'    2 C6'  H1
CONECT      C6'    4 O6'  C5'  H2   H3
CONECT      C5'    4 C6'  C4'  O5'  H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 O5'  C2'  C1   H9
CONECT      C2'    4 C3'  C1'  N2'  H10
CONECT      N2'    3 C2'  H11  H12
CONECT      C1     3 C1'  N2   N5
CONECT      N2     3 C1   C3   H14
CONECT      C3     3 N2   C4   H15
CONECT      C4     3 C3   N5   C6
CONECT      N5     2 C1   C4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   C10  H19
CONECT      C10    3 C9   C11  H20
CONECT      C11    3 C6   C10  H21
CONECT      H1     1 O6'
CONECT      H2     1 C6'
CONECT      H3     1 C6'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 N2'
CONECT      H12    1 N2'
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
END   
HET    9L2             41
HETNAM     9L2 (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymeth
HETNAM   2 9L2 yl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol
FORMUL      9L2    C15 H19 N3 O4

RESIDUE   9L3     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H2   H3   H4
CONECT      C6     3 N1   C5   H5
CONECT      N4     3 C4   H6   H7
CONECT      C1'    4 N1   C2'  O4'  H8
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      C3'    4 C2'  C4'  O3'  H11
CONECT      C4'    4 C3'  O4'  C5'  H12
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H16
CONECT      O2A    1 PA
CONECT      O3A    2 PA   H17
CONECT      H1     1 C2
CONECT      H2     1 C5A
CONECT      H3     1 C5A
CONECT      H4     1 C5A
CONECT      H5     1 C6
CONECT      H6     1 N4
CONECT      H7     1 N4
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C3'
CONECT      H12    1 C4'
CONECT      H13    1 O3'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 O1A
xxCONECT      H17    1 O3A
END   
HET    9L3             37
HETNAM     9L3 [(2R,3S,5R)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-
HETNAM   2 9L3 3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      9L3    C10 H17 N3 O6 P1 1+

RESIDUE   9L4     61
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   N9   O19
CONECT      C7     4 N1   C6   C23  H1
CONECT      C8     3 C4   C11  H2
CONECT      C10    3 C5   C15  H3
CONECT      C13    3 O20  O29  C16
CONECT      C15    3 C10  F27  C11
CONECT      C17    3 C12 CL28  C18
CONECT      C21    3 C22  C12  H4
CONECT      C22    3 C21  C16  H5
CONECT      C24    3 C14  C32  H6
CONECT      O20    2 C13  H7
CONECT      O29    1 C13
CONECT      C16    3 C13  C22  C18
CONECT      C12    3 C17  C21  N9
CONECT      N9     3 C6   C12  H8
CONECT      O19    1 C6
CONECT      C23    4 C7   C34  C35  H9
CONECT      C34    4 C23  C37  H10  H11
CONECT      C37    4 C34  C38  H12  H13
CONECT      C38    4 C37  C36  H14  H15
CONECT      C36    4 C38  C35  H16  H17
CONECT      C35    4 C23  C36  H18  H19
CONECT      C2     3 N1   N3   C14
CONECT      F27    1 C15
CONECT      C11    3 C8   C15  F26
CONECT      F26    1 C11
CONECT      C14    3 C24  C2   C25
CONECT      C32    3 C24  C30  H20
CONECT      C30    3 C32 CL33  C31
CONECT     CL33    1 C30
CONECT      C31    3 C30  C25  H21
CONECT      C25    3 C14  C31  H22
CONECT     CL28    1 C17
CONECT      C18    3 C17  C16  H23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 O20
CONECT      H8     1 N9
CONECT      H9     1 C23
CONECT      H10    1 C34
CONECT      H11    1 C34
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C32
CONECT      H21    1 C31
CONECT      H22    1 C25
CONECT      H23    1 C18
END   
HET    9L4             61
HETNAM     9L4 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H
HETNAM   2 9L4 -benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic ac
HETNAM   3 9L4 id
FORMUL      9L4    C28 H23 Cl2 F2 N3 O3

RESIDUE   9L5     49
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAB    4 CAR  H4   H5   H6
CONECT      CAC    4 CAS  H7   H8   H9
CONECT      CAD    4 CAX  H10  H11  H12
CONECT      CAE    4 NAY  H13  H14  H15
CONECT      CAH    3 CAI  CAQ  H16
CONECT      CAI    3 CAH  CAW  H17
CONECT      CAJ    3 CAT  NAM  H18
CONECT      CAK    3 CAQ  CAV  H19
CONECT      CAL    4 CAA  NAZ  H20  H21
CONECT      CAP    3 CAQ  NAO  OAF
CONECT      CAQ    3 CAH  CAK  CAP
CONECT      CAR    3 CAB  CAU  NAN
CONECT      CAS    3 CAC  CAT  NAY
CONECT      CAT    3 CAJ  CAS  CAX
CONECT      CAU    3 CAR  NAZ  OAG
CONECT      CAV    3 CAK  CAW  NAN
CONECT      CAW    3 CAI  CAV  NAZ
CONECT      CAX    4 CAD  CAT  NAO  H22
CONECT      NAM    2 CAJ  NAY
CONECT      NAN    2 CAR  CAV
CONECT      NAO    3 CAP  CAX  H23
CONECT      NAY    3 CAE  CAS  NAM
CONECT      NAZ    3 CAL  CAU  CAW
CONECT      OAF    1 CAP
CONECT      OAG    1 CAU
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAX
CONECT      H23    1 NAO
END   
HET    9L5             49
HETNAM     9L5 ~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethy
HETNAM   2 9L5 l-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide
FORMUL      9L5    C19 H23 N5 O2

RESIDUE   9L6     14
CONECT      C02    4 C03  N01  H1   H2
CONECT      C03    4 C02  C04  C05  H3
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C03  C04  H6   H7
CONECT      N01    3 C02  H8   H9
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 N01
CONECT      H9     1 N01
END   
HET    9L6             14
HETNAM     9L6 cyclopropylmethanamine
FORMUL      9L6    C4 H9 N

RESIDUE   9L7     76
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 N9   N7   C36
CONECT      C10    4 C15  N7   C11  H2
CONECT      N12    3 C11  C14  H3
CONECT      C15    4 C10  C20  C16  H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C20    4 C15  C19  H7   H8
CONECT      C21    4 C22  C14  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C26    3 C28  C27  C29
CONECT      C28    3 C26  C32  H15
CONECT      C1     3 C4   C2   H16
CONECT      C2     3 C1   C3   H17
CONECT      C3     3 C6   C2   H18
CONECT      N9     2 C5   C8
CONECT      N7     3 C6   C8   C10
CONECT      C11    3 C10  N12  O13
CONECT      O13    1 C11
CONECT      C14    4 N12  C21  C25  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C25    4 C24  C14  H22  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C18    4 C17  C19  H26  H27
CONECT      C19    4 C20  C18  H28  H29
CONECT      C36    3 C8   C32  C33
CONECT      C32    3 C28  C36  H30
CONECT      C27    3 C26  O31  C30
CONECT      O31    1 C27
CONECT      C30    3 C27  C34  C35
CONECT      C34    3 C30  C37  H31
CONECT      C37    3 C34  C39  H32
CONECT      C39    3 C37  C38  H33
CONECT      C38    3 C39  C35  H34
CONECT      C35    3 C30  C38  H35
CONECT      C29    3 C26  C33  H36
CONECT      C33    3 C36  C29  H37
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C28
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C14
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C37
CONECT      H33    1 C39
CONECT      H34    1 C38
CONECT      H35    1 C35
CONECT      H36    1 C29
CONECT      H37    1 C33
END   
HET    9L7             76
HETNAM     9L7 (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1
HETNAM   2 9L7 -yl}-N,2-dicyclohexylacetamide
FORMUL      9L7    C34 H37 N3 O2

RESIDUE   9L8     46
CONECT      N2'    3 C2'  H1   H2
CONECT      C2'    4 N2'  C3'  C1'  H4
CONECT      C3'    4 C2'  O3'  C4'  H5
CONECT      O3'    2 C3'  H6
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      O4'    2 C4'  H8
CONECT      C5'    4 C4'  C6'  O5'  H9
CONECT      C6'    4 C5'  O6'  H10  H11
CONECT      O6'    2 C6'  H12
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  C1   H13
CONECT      C1     3 C1'  N5   N2
CONECT      N5     2 C1   C4
CONECT      C4     3 N5   C6   N3
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C15  C10
CONECT      C15    3 C9   C14  H16
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C8   C13  H19
CONECT      C10    3 C9   C11  H20
CONECT      C11    3 C6   C10  H21
CONECT      N3     2 C4   N2
CONECT      N2     3 C1   N3   H3
CONECT      H1     1 N2'
CONECT      H2     1 N2'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C4'
CONECT      H8     1 O4'
CONECT      H9     1 C5'
CONECT      H10    1 C6'
CONECT      H11    1 C6'
CONECT      H12    1 O6'
CONECT      H13    1 C1'
CONECT      H15    1 C7
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H3     1 N2
END   
HET    9L8             46
HETNAM     9L8 (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymeth
HETNAM   2 9L8 yl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane
HETNAM   3 9L8 -3,4-diol
FORMUL      9L8    C18 H20 N4 O4

RESIDUE   9L9     50
CONECT      N2A    3 C2  H2A1 H2A2
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    1 C4
CONECT      N5A    3 C5   CAW  H5A
CONECT      C5     3 C4   N5A  C6
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  H71N H72N
CONECT      O8A    1 CAW
CONECT      N9     3 C1B  CAW  H9
CONECT      C1B    3 N9   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      CAW    3 N5A  O8A  N9
CONECT      N      3 C7B  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O      2 C    HB
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      H9     1 N9
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H5A    1 N5A
CONECT      HN3    1 N3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE2    1 OE2
CONECT      HB     1 O
END   
HET    9L9             50
HETNAM     9L9 (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimid
HETNAM   2 9L9 in-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioi
HETNAM   3 9L9 c acid
FORMUL      9L9    C17 H19 N7 O7

RESIDUE   9LA     61
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C6
CONECT      C5     3 N3   C4   C8
CONECT      C6     3 C4   C9   H1
CONECT      C7     4 N1   C13  C17  H2
CONECT      C8     3 C5   C11  H3
CONECT      C10    3 C2   C18  C19
CONECT      C13    4 C7   O16  H4   H5
CONECT      C17    4 C7   C32  C33  H6
CONECT      C20    3 C27  C14  H7
CONECT      C21    3 C28  C14  H8
CONECT      C24    3 C28  O16  C27
CONECT      C26    3 C30  C29 CL31
CONECT      C28    3 C21  C24  H9
CONECT      O16    2 C13  C24
CONECT      C27    3 C20  C24  H10
CONECT      C14    3 C20  C21  C12
CONECT      C12    3 C14  O15  O25
CONECT      O15    1 C12
CONECT      O25    2 C12  H11
CONECT      C32    4 C17  C34  H12  H13
CONECT      C34    4 C32  C36  H14  H15
CONECT      C36    4 C34  C35  H16  H17
CONECT      C35    4 C36  C33  H18  H19
CONECT      C33    4 C17  C35  H20  H21
CONECT      C9     3 C6   C11  F22
CONECT      C11    3 C8   C9   F23
CONECT      C2     3 N1   N3   C10
CONECT      C18    3 C10  C30  H22
CONECT      C30    3 C26  C18  H23
CONECT      C29    3 C26  C19  H24
CONECT      C19    3 C10  C29  H25
CONECT     CL31    1 C26
CONECT      F23    1 C11
CONECT      F22    1 C9
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 O25
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C18
CONECT      H23    1 C30
CONECT      H24    1 C29
CONECT      H25    1 C19
END   
HET    9LA             61
HETNAM     9LA 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimida
HETNAM   2 9LA zol-1-yl]-2-cyclohexylethoxy}benzoic acid
FORMUL      9LA    C28 H25 Cl1 F2 N2 O3

RESIDUE   9LB     40
CONECT      O6'    2 C6'  H1
CONECT      C6'    4 O6'  C5'  H2   H3
CONECT      C5'    4 C6'  C4'  O5'  H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 O5'  C2'  C1   H9
CONECT      C2'    4 C3'  C1'  N2'  H10
CONECT      N2'    3 C2'  H11  H12
CONECT      C1     3 C1'  N2   N5
CONECT      N2     2 C1   N3
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   N5   C6
CONECT      N5     3 C1   C4   H13
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C9   C11  H18
CONECT      C11    3 C6   C10  H19
CONECT      H1     1 O6'
CONECT      H2     1 C6'
CONECT      H3     1 C6'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 N2'
CONECT      H12    1 N2'
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H13    1 N5
END   
HET    9LB             40
HETNAM     9LB (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymeth
HETNAM   2 9LB yl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
FORMUL      9LB    C14 H18 N4 O4

RESIDUE   9LC     79
CONECT      CG     4 CD2  C14  C6   C7
CONECT      O5     2 C1   H54
CONECT      CD2    4 CG   CE2  C18  HD2
CONECT      CE1    4 CZ   C1   C14  HE1
CONECT      CE2    3 CD2  CZ   H01
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 O5   CE1  C2   H1
CONECT      C11    4 C27  H85  H11  H84
CONECT      C14    4 CG   CE1  C4   H14
CONECT      C15    3 C16  C30  C6
CONECT      C16    3 C15  N5N  O32
CONECT      C18    4 CD2  C19  H86  H18
CONECT      C19    4 C18  C20  O4   H19
CONECT      C2     4 C1   C3   H21  H22
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20  C23  H87  H88
CONECT      C22    4 C20  C24  H9A  H89
CONECT      C23    4 C21  H9C  H9B  H23
CONECT      C24    3 C22  C26  C5
CONECT      C26    3 C24  C27  H26
CONECT      C27    4 C11  C26  C28  C29
CONECT      C28    4 C27  C30  C33  N5N
CONECT      C29    4 C27  C33  C8   H29
CONECT      C3     4 C2   C4   H31  H32
CONECT      C30    3 C15  C28  O34
CONECT      C33    4 C28  C29  H9D  H33
CONECT      C4     4 C14  C3   H41  H42
CONECT      C5     4 C24  H52  H53  H51
CONECT      C6     3 CG   C15  O31
CONECT      C7     4 CG   H71  H72  H73
CONECT      C8     4 C29  H83  H81  H82
CONECT      N5N    3 C16  C28  H02
CONECT      O31    1 C6
CONECT      O32    1 C16
CONECT      O34    2 C30  H34
CONECT      O4     2 C19  H43
CONECT      H54    1 O5
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      H01    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 C1
CONECT      H85    1 C11
CONECT      H11    1 C11
CONECT      H84    1 C11
CONECT      H14    1 C14
CONECT      H86    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H20    1 C20
CONECT      H87    1 C21
CONECT      H88    1 C21
CONECT      H9A    1 C22
CONECT      H89    1 C22
CONECT      H9C    1 C23
CONECT      H9B    1 C23
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H9D    1 C33
CONECT      H33    1 C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H83    1 C8
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H02    1 N5N
CONECT      H34    1 O34
CONECT      H43    1 O4
END   
HET    9LC             79
HETNAM     9LC (4S,4aS,6aR,8R,9R,11E,12aR,14aS,17E,18aR,18bR)-9-ethyl-
HETNAM   2 9LC 4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a
HETNAM   3 9LC ,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(meth
HETNAM   4 9LC eno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16
HETNAM   5 9LC ,18(1H,15H)-dione
FORMUL      9LC    C30 H43 N O5

RESIDUE   9LD     61
CONECT      N3     3 C17  C1   N5
CONECT      C7     3 N11  O19  C1
CONECT      C8     3 C2   C16  N5
CONECT      C10    4 C2   N6   H1   H2
CONECT      C13    3 C20  O28  O23
CONECT      C17    3 N3   C31  C32
CONECT      C20    3 C13  C26  C27
CONECT      C21    3 C24  C9   H3
CONECT      C22    3 C24  S12  H4
CONECT      C24    3 C21  C22  H5
CONECT      C26    3 C20  C29  H6
CONECT      C34    4 C33  H7   H8   H9
CONECT      C33    4 C34  O28  H10  H11
CONECT      O28    2 C13  C33
CONECT      O23    1 C13
CONECT      C29    3 C26  C25  H12
CONECT      C25    3 C29  N11  C30
CONECT      N11    3 C7   C25  H13
CONECT      O19    1 C7
CONECT      C1     3 N3   C7   C2
CONECT      C2     3 C8   C10  C1
CONECT      N6     3 C10  C18  S4
CONECT      C18    4 N6   C16  H14  H15
CONECT      C16    4 C8   C18  H16  H17
CONECT      N5     2 N3   C8
CONECT      C31    3 C17  C36  H18
CONECT      C36    3 C31  C37  H19
CONECT      C37    3 C36  C35  H20
CONECT      C35    3 C37  C32  H21
CONECT      C32    3 C17  C35  H22
CONECT      S4     4 N6   O14  O15  C9
CONECT      O14    1 S4
CONECT      O15    1 S4
CONECT      C9     3 C21  S4   S12
CONECT      S12    2 C22  C9
CONECT      C30    3 C25  C27  H23
CONECT      C27    3 C20  C30  H24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C29
CONECT      H13    1 N11
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C31
CONECT      H19    1 C36
CONECT      H20    1 C37
CONECT      H21    1 C35
CONECT      H22    1 C32
CONECT      H23    1 C30
CONECT      H24    1 C27
END   
HET    9LD             61
HETNAM     9LD ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-
HETNAM   2 9LD tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)
HETNAM   3 9LD benzoate
FORMUL      9LD    C26 H24 N4 O5 S2

RESIDUE   9LE     47
CONECT      O6'    2 C6'  H1
CONECT      C6'    4 O6'  C5'  H2   H3
CONECT      C5'    4 C6'  C4'  O5'  H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 O5'  C2'  C1   H9
CONECT      C2'    4 C3'  C1'  N2'  H10
CONECT      N2'    3 C2'  H11  H12
CONECT      C1     3 C1'  N2   N5
CONECT      N2     3 C1   C3   H14
CONECT      C3     3 N2   C4   H15
CONECT      C4     3 C3   N5   C6
CONECT      N5     2 C1   C4
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H17
CONECT      C10    3 C11  C9   H18
CONECT      C9     3 C10  C15  C8
CONECT      C15    3 C9   C14  H19
CONECT      C14    3 C15  C13  H20
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C8   H22
CONECT      C8     3 C9   C12  C7
CONECT      C7     3 C6   C8   H23
CONECT      H1     1 O6'
CONECT      H2     1 C6'
CONECT      H3     1 C6'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 N2'
CONECT      H12    1 N2'
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C7
END   
HET    9LE             47
HETNAM     9LE (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymeth
HETNAM   2 9LE yl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-
HETNAM   3 9LE diol
FORMUL      9LE    C19 H21 N3 O4

RESIDUE   9LF    103
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  C53  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  O06  H6
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08  O09  C28
CONECT      C08    4 C07  H7   H8   H9
CONECT      O09    2 C07  C10
CONECT      C10    3 O09  C11  C27
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H10  H11  H12
CONECT      C13    3 C11  O14  C15
CONECT      O14    2 C13  H13
CONECT      C15    3 C13  C16  C26
CONECT      C16    3 C15  O17  C18
CONECT      O17    2 C16  H14
CONECT      C18    3 C16  C19  N30
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  O21  C26
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  O23  C24
CONECT      O23    1 C22
CONECT      C24    4 C22  O25  H16  H17
CONECT      O25    2 C24  H18
CONECT      C26    3 C15  C20  C27
CONECT      C27    3 C10  C26  C28
CONECT      C28    3 C07  C27  O29
CONECT      O29    1 C28
CONECT      N30    3 C18  C31  H19
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C35
CONECT      C34    4 C33  H20  H21  H22
CONECT      C35    3 C33  C36  H23
CONECT      C36    3 C35  C37  H24
CONECT      C37    3 C36  C38  H25
CONECT      C38    4 C37  C39  C40  H26
CONECT      C39    4 C38  H27  H28  H29
CONECT      C40    4 C38  O41  C42  H30
CONECT      O41    2 C40  H31
CONECT      C42    4 C40  C43  C44  H32
CONECT      C43    4 C42  H33  H34  H35
CONECT      C44    4 C42  O45  C46  H36
CONECT      O45    2 C44  H37
CONECT      C46    4 C44  C47  C48  H38
CONECT      C47    4 C46  H39  H40  H41
CONECT      C48    4 C46  O49  C53  H42
CONECT      O49    2 C48  C50
CONECT      C50    3 O49  C51  O52
CONECT      C51    4 C50  H43  H44  H45
CONECT      O52    1 C50
CONECT      C53    4 C03  C48  C54  H46
CONECT      C54    4 C53  H47  H48  H49
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 O14
CONECT      H14    1 O17
CONECT      H15    1 C19
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 O25
CONECT      H19    1 N30
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C37
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C40
CONECT      H31    1 O41
CONECT      H32    1 C42
CONECT      H33    1 C43
CONECT      H34    1 C43
CONECT      H35    1 C43
CONECT      H36    1 C44
CONECT      H37    1 O45
CONECT      H38    1 C46
CONECT      H39    1 C47
CONECT      H40    1 C47
CONECT      H41    1 C47
CONECT      H42    1 C48
CONECT      H43    1 C51
CONECT      H44    1 C51
CONECT      H45    1 C51
CONECT      H46    1 C53
CONECT      H47    1 C54
CONECT      H48    1 C54
CONECT      H49    1 C54
END   
HET    9LF            103
HETSYN     9LF Rifamycin L
HETNAM     9LF (2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(ac
HETNAM   2 9LF etyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18
HETNAM   3 9LF ,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypen
HETNAM   4 9LF tadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hyd
HETNAM   5 9LF roxyacetate
FORMUL      9LF    C39 H49 N1 O14

RESIDUE   9LG     62
CONECT      C4     3 C8   C10  N2
CONECT      C6     3 C21  C16  S1
CONECT      C7     3 C8   C17  C3
CONECT      C8     3 C4   C7   H1
CONECT      C10    3 C4   O18  N14
CONECT      C13    4 C22  N2   H2   H3
CONECT      C15    4 C17  N5   H4   H5
CONECT      C17    4 C7   C15  H6   H7
CONECT      C21    3 C6   C29  H8
CONECT      C22    3 C13  C26  C25
CONECT      C24    3 C16  C30  H9
CONECT      C26    3 C22  C32  H10
CONECT      C28    3 C23  C34  H11
CONECT      F20    1 C16
CONECT      C16    3 C6   C24  F20
CONECT      C30    3 C24  C29  H12
CONECT      C29    3 C21  C30  H13
CONECT      S1     4 C6   O11  O12  N5
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      N5     3 C15  S1   C9
CONECT      O18    1 C10
CONECT      N14    3 C10  C19  H14
CONECT      C19    4 N14  C23  H15  H16
CONECT      C23    3 C28  C19  C27
CONECT      C27    3 C23  C33  H17
CONECT      C33    3 C27  C35  H18
CONECT      C35    3 C33  C34  H19
CONECT      C34    3 C28  C35  H20
CONECT      N2     3 C4   C13  C3
CONECT      C25    3 C22  C31  H21
CONECT      C31    3 C25  C36  H22
CONECT      C36    3 C31  C32  H23
CONECT      C32    3 C26  C36  H24
CONECT      C3     3 C7   N2   C9
CONECT      C9     4 N5   C3   H25  H26
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C30
CONECT      H13    1 C29
CONECT      H14    1 N14
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C27
CONECT      H18    1 C33
CONECT      H19    1 C35
CONECT      H20    1 C34
CONECT      H21    1 C25
CONECT      H22    1 C31
CONECT      H23    1 C36
CONECT      H24    1 C32
CONECT      H25    1 C9
CONECT      H26    1 C9
END   
HET    9LG             62
HETNAM     9LG N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetra
HETNAM   2 9LG hydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
FORMUL      9LG    C28 H26 F1 N3 O3 S1

RESIDUE   9LH    120
CONECT      C2     4 C1   C29  O1   H1
CONECT      C1     4 C2   C    H2   H3
CONECT      O2     2 C3   C4
CONECT      O3     2 C4   C5
CONECT      N      3 C9   C10  H4
CONECT      C3     4 O2   C12  O1   H5
CONECT      C4     4 O2   O3   C9   H6
CONECT      C5     4 O3   C6   C7   H7
CONECT      C6     4 C5   O4   H8   H9
CONECT      O15    1 C37
CONECT      C37    3 O15  N3   N2
CONECT      N3     3 C37  C36  H10
CONECT      C36    3 N3   O14  C35
CONECT      O14    1 C36
CONECT      C35    3 C36  C34  H11
CONECT      C34    3 C35  N2   H12
CONECT      N2     3 C37  C34  C31
CONECT      C31    4 N2   O11  C32  H13
CONECT      O11    2 C31  C30
CONECT      C32    4 C31  O12  C33  H14
CONECT      O12    2 C32  H15
CONECT      C33    4 C32  O13  C30  H16
CONECT      O13    2 C33  H17
CONECT      C30    4 O11  C33  C    H18
CONECT      C      4 C1   C30  O    H19
CONECT      O      2 C    H20
CONECT      C29    4 C2   O10  C28  H21
CONECT      O10    2 C29  H22
CONECT      C28    4 C29  O9   C12  H23
CONECT      O9     2 C28  H24
CONECT      C12    4 C3   C28  N1   H25
CONECT      C9     4 N    C4   C8   H26
CONECT      C10    3 N    O7   C11
CONECT      O7     1 C10
CONECT      C11    4 C10  H27  H28  H29
CONECT      C8     4 C9   O6   C7   H30
CONECT      O6     2 C8   H31
CONECT      C7     4 C5   C8   O5   H32
CONECT      O5     2 C7   H33
CONECT      O4     2 C6   H34
CONECT      O1     2 C2   C3
CONECT      N1     3 C12  C13  H35
CONECT      C13    3 N1   O8   C14
CONECT      O8     1 C13
CONECT      C14    3 C13  C15  H36
CONECT      C15    3 C14  C16  H37
CONECT      C16    4 C15  C17  H38  H39
CONECT      C17    4 C16  C18  H40  H41
CONECT      C18    4 C17  C19  H42  H43
CONECT      C19    4 C18  C20  H44  H45
CONECT      C20    4 C19  C21  H46  H47
CONECT      C21    4 C20  C22  H48  H49
CONECT      C22    4 C21  C23  H50  H51
CONECT      C23    4 C22  C24  H52  H53
CONECT      C24    4 C23  C25  H54  H55
CONECT      C25    4 C24  C27  C26  H56
CONECT      C27    4 C25  H57  H58  H59
CONECT      C26    4 C25  H60  H61  H62
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N3
CONECT      H11    1 C35
CONECT      H12    1 C34
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 O12
CONECT      H16    1 C33
CONECT      H17    1 O13
CONECT      H18    1 C30
CONECT      H19    1 C
CONECT      H20    1 O
CONECT      H21    1 C29
CONECT      H22    1 O10
CONECT      H23    1 C28
CONECT      H24    1 O9
CONECT      H25    1 C12
CONECT      H26    1 C9
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C8
CONECT      H31    1 O6
CONECT      H32    1 C7
CONECT      H33    1 O5
CONECT      H34    1 O4
CONECT      H35    1 N1
CONECT      H36    1 C14
CONECT      H37    1 C15
CONECT      H38    1 C16
CONECT      H39    1 C16
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 C18
CONECT      H43    1 C18
CONECT      H44    1 C19
CONECT      H45    1 C19
CONECT      H46    1 C20
CONECT      H47    1 C20
CONECT      H48    1 C21
CONECT      H49    1 C21
CONECT      H50    1 C22
CONECT      H51    1 C22
CONECT      H52    1 C23
CONECT      H53    1 C23
CONECT      H54    1 C24
CONECT      H55    1 C24
CONECT      H56    1 C25
CONECT      H57    1 C27
CONECT      H58    1 C27
CONECT      H59    1 C27
CONECT      H60    1 C26
CONECT      H61    1 C26
CONECT      H62    1 C26
END   
HET    9LH            120
HETNAM     9LH Tunicamycin
FORMUL      9LH    C38 H62 N4 O16

RESIDUE   9LI     27
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C11
CONECT      C2     3 C1   C3   N6
CONECT      CL2    1 C9
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   HN6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL1  C4   C10
CONECT      C14    4 C3   C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15 HN16 HN1A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      HN6    1 N6
END   
HET    9LI             27
HETNAM     9LI 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine
FORMUL      9LI    C11 H12 Cl2 N2

RESIDUE   9LJ     59
CONECT      C4     3 C7   C1   H1
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C3   N9
CONECT      C10    3 N11  N9   C12
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16 CL18
CONECT      C17    3 C12  C16  H3
CONECT      C20    4 C24  C28  C19  H4
CONECT      C21    3 C19  O23  N22
CONECT      C24    4 C20  C25  H5   H6
CONECT      C26    4 C25  C27  H7   H8
CONECT      C28    4 C20  C27  H9   H10
CONECT      C1     3 C4   C2   F5
CONECT      C2     3 C1   C3   F6
CONECT      C3     3 C8   C2   H11
CONECT      N11    2 C7   C10
CONECT      N9     3 C8   C10  C19
CONECT      C19    4 C20  C21  N9   H12
CONECT      C25    4 C24  C26  H13  H14
CONECT      C27    4 C26  C28  H15  H16
CONECT      O23    1 C21
CONECT      N22    3 C21  C29  H17
CONECT      C29    3 N22  C30  C34
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C29  C33  H21
CONECT      C35    2 C30  N36
CONECT      N36    1 C35
CONECT      C12    3 C10  C13  C17
CONECT      C14    3 C13  C15  H22
CONECT      C16    3 C15  C17  H23
CONECT     CL18    1 C15
CONECT      F6     1 C2
CONECT      F5     1 C1
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C3
CONECT      H12    1 C19
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 N22
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C14
CONECT      H23    1 C16
END   
HET    9LJ             59
HETNAM     9LJ (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol
HETNAM   2 9LJ -1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
FORMUL      9LJ    C28 H23 Cl1 F2 N4 O1

RESIDUE   9LK     38
CONECT      CAA    4 CAS  H1   H2   H3
CONECT      CAB    4 CAU  H4   H5   H6
CONECT      CAE    3 CAH  CAR  H7
CONECT      CAF    3 CAI  CAR  H8
CONECT      CAG    3 CAJ  CAT  H9
CONECT      CAH    3 CAE  CAV  H10
CONECT      CAI    3 CAF  CAV  H11
CONECT      CAJ    3 CAG  CAW  H12
CONECT      CAK    3 CAT  NAL  H13
CONECT      CAQ    3 CAX  NAN  OAC
CONECT      CAR    3 CAE  CAF  CL
CONECT      CAS    3 CAA  NAM  OAP
CONECT      CAT    3 CAG  CAK  NAN
CONECT      CAU    3 CAB  CAX  NAM
CONECT      CAV    3 CAH  CAI  OAO
CONECT      CAW    3 CAJ  NAL  OAO
CONECT      CAX    3 CAQ  CAU  OAP
CONECT      NAL    2 CAK  CAW
CONECT      NAM    2 CAS  CAU
CONECT      NAN    3 CAQ  CAT  H14
CONECT      OAC    1 CAQ
CONECT      OAO    2 CAV  CAW
CONECT      OAP    2 CAS  CAX
CONECT      CL     1 CAR
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 NAN
END   
HET    9LK             38
HETNAM     9LK ~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-
HETNAM   2 9LK 1,3-oxazole-5-carboxamide
FORMUL      9LK    C17 H14 Cl1 N3 O3

RESIDUE   9LL     41
CONECT      C10    3 C09  N11  O17
CONECT      C15    3 C14  S16  H1
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C23  C25  H4
CONECT      C26    4 C25  N18  H5   H6
CONECT      C02    3 C03  C08  O01
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C07  F06
CONECT      C07    3 C05  C08  H9
CONECT      C08    3 C02  C07  C09
CONECT      C09    4 C10  C08  N18  H10
CONECT      C12    3 N11  N13  S16
CONECT      C14    3 C15  N13  H11
CONECT      C19    3 C20  N18  O27
CONECT      C23    3 C22  C24  H12
CONECT      C25    3 C20  C24  C26
CONECT      F06    1 C05
CONECT      N11    3 C10  C12  H13
CONECT      N13    2 C12  C14
CONECT      N18    3 C26  C09  C19
CONECT      O01    2 C02  H14
CONECT      O17    1 C10
CONECT      O27    1 C19
CONECT      S16    2 C15  C12
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C14
CONECT      H12    1 C23
CONECT      H13    1 N11
CONECT      H14    1 O01
END   
HET    9LL             41
HETNAM     9LL (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-
HETNAM   2 9LL 2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
FORMUL      9LL    C19 H14 F1 N3 O3 S1

RESIDUE   9LM     52
CONECT      C4     3 C10  N5   C3
CONECT      C7     4 C8   N6   H1   H2
CONECT      C8     4 C7   C2   H3   H4
CONECT      C10    3 C4   C15  C11
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C10  C14  H6
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  S23  H9
CONECT      C24    3 N26  O25  N5
CONECT      C28    4 C27  H10  H11  H12
CONECT      C27    4 C28  C29  N26  H13
CONECT      C29    4 C27  H14  H15  H16
CONECT      N26    3 C24  C27  H17
CONECT      O25    1 C24
CONECT      N5     3 C4   C24  C1
CONECT      C1     3 N5   C9   C2
CONECT      C9     4 C1   N6   H18  H19
CONECT      N6     3 C7   C9   S16
CONECT      C2     3 C8   C1   C3
CONECT      C3     3 C4   C2   H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C14    3 C13  C15  H23
CONECT      S16    4 N6   O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 C20  S16  S23
CONECT      S23    2 C22  C19
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N26
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C3
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C14
END   
HET    9LM             52
HETNAM     9LM 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,
HETNAM   2 9LM 5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamid
HETNAM   3 9LM e
FORMUL      9LM    C21 H23 N3 O3 S2

RESIDUE   9LN     51
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAB    4 NBB  H4   H5   H6
CONECT      CAF    3 CAG  CAH  H7
CONECT      CAG    3 CAF  CAI  H8
CONECT      CAH    3 CAF  CAJ  H9
CONECT      CAI    3 CAG  CAW  H10
CONECT      CAJ    3 CAH  CAW  H11
CONECT      CAK    3 CAL  CAV  H12
CONECT      CAL    3 CAK  CBA  H13
CONECT      CAM    3 CAU  NAR  H14
CONECT      CAN    3 CAV  CAZ  H15
CONECT      CAO    3 CAU  NBC  H16
CONECT      CAP    4 CAA  NBD  H17  H18
CONECT      CAQ    4 CAU  NBB  H19  H20
CONECT      CAT    3 CAV  NBB  OAC
CONECT      CAU    3 CAM  CAO  CAQ
CONECT      CAV    3 CAK  CAN  CAT
CONECT      CAW    3 CAI  CAJ  NBC
CONECT      CAX    3 CAY  NAS  OAD
CONECT      CAY    3 CAX  NBD  OAE
CONECT      CAZ    3 CAN  CBA  NAS
CONECT      CBA    3 CAL  CAZ  NBD
CONECT      NAR    2 CAM  NBC
CONECT      NAS    3 CAX  CAZ  H21
CONECT      NBB    3 CAB  CAQ  CAT
CONECT      NBC    3 CAO  CAW  NAR
CONECT      NBD    3 CAP  CAY  CBA
CONECT      OAC    1 CAT
CONECT      OAD    1 CAX
CONECT      OAE    1 CAY
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 NAS
END   
HET    9LN             51
HETNAM     9LN 1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phe
HETNAM   2 9LN nylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide
FORMUL      9LN    C22 H21 N5 O3

RESIDUE   9LO     34
CONECT      N2A    3 C2  H2A1 H2A2
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    1 C4
CONECT      N5A    3 C5   CAW  H5A
CONECT      C5     3 C4   N5A  C6
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  H71N H72N
CONECT      O8A    1 CAW
CONECT      N9     3 C1B  CAW  H9
CONECT      C1B    3 N9   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  OXT
CONECT      O7B    1 C7B
CONECT      CAW    3 N5A  O8A  N9
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      H9     1 N9
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H5A    1 N5A
CONECT      HN3    1 N3
CONECT      OXT    2 C7B  HXT
CONECT      HXT    1 OXT
END   
HET    9LO             34
HETNAM     9LO 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]c
HETNAM   2 9LO arbamoylamino]benzoic acid
FORMUL      9LO    C12 H12 N6 O4

RESIDUE   9LP     69
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C7   H3
CONECT      C6     4 C5   C1   H4   H5
CONECT      C7     4 C5   C8   N9   H6
CONECT      C8     3 C7   O10  N28
CONECT      C13    3 N9   N14  C19
CONECT      C15    3 C18  C16  F27
CONECT      C17    3 C12  C16  H7
CONECT      C20    3 C21  C19  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23 CL25
CONECT      C24    3 C19  C23  H10
CONECT      C1     4 C6   C2   H11  H12
CONECT      C2     4 C1   C3   H13  H14
CONECT      C3     4 C4   C2   H15  H16
CONECT      O10    1 C8
CONECT      N28    3 C8   C29  H17
CONECT      C29    4 N28  C30  C34  H18
CONECT      C30    4 C29  C31  H19  H20
CONECT      C31    4 C30  C32  H21  H22
CONECT      C32    4 C31  C33  O35  H23
CONECT      C33    4 C32  C34  H24  H25
CONECT      C34    4 C29  C33  H26  H27
CONECT      O35    2 C32  S36
CONECT      S36    4 O35  O37  O38  O39
CONECT      O37    2 S36  H30
CONECT      O38    1 S36
CONECT      O39    1 S36
CONECT      N9     3 C7   C13  C12
CONECT      C12    3 C17  N9   C11
CONECT      C11    3 C12  N14  C18
CONECT      N14    2 C13  C11
CONECT      C19    3 C13  C20  C24
CONECT      C23    3 C22  C24  H28
CONECT     CL25    1 C22
CONECT      C18    3 C15  C11  H29
CONECT      C16    3 C15  C17  F26
CONECT      F26    1 C16
CONECT      F27    1 C15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 N28
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C23
CONECT      H29    1 C18
CONECT      H30    1 O37
END   
HET    9LP             69
HETNAM     9LP trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-be
HETNAM   2 9LP nzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hy
HETNAM   3 9LP drogen sulfate
FORMUL      9LP    C27 H30 Cl1 F2 N3 O5 S1

RESIDUE   9LQ     54
CONECT      C1     3 C2   C    H
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   C7   H3
CONECT      C      3 C1   C5   S
CONECT      N      2 C7   C8
CONECT      O      1 S
CONECT      O2     2 B    H19
CONECT      O3     1 S
CONECT      S      4 C    O    O3   N1
CONECT      C7     3 C6   N    H4
CONECT      C8     3 C4   N    H5
CONECT      N1     3 S    C20  C9
CONECT      C20    4 N1   C19  H22  H23
CONECT      C19    4 C20  N2   H20  H21
CONECT      N2     3 C19  C11  C12
CONECT      C11    4 N2   C10  H11  H10
CONECT      C10    4 C11  C9   H8   H9
CONECT      C9     4 N1   C10  H7   H6
CONECT      C12    4 N2   C13  H13  H12
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  B    C17
CONECT      B      3 O2   C18  O1
CONECT      O1     2 B    H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      H      1 C1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H19    1 O2
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H7     1 C9
CONECT      H6     1 C9
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H18    1 O1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    9LQ             54
HETNAM     9LQ [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methy
HETNAM   2 9LQ l]phenyl]boronic acid
FORMUL      9LQ    C21 H24 B1 N3 O4 S1

RESIDUE   9LR     26
CONECT      C1     3 C2   C6   C
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     3 C1   C5   H9
CONECT      C7     3 C4   C8   C9
CONECT      C8     4 C7   H12  H13  H14
CONECT      C9     4 C7   H15  H16  H17
CONECT      C      4 C1   H18  H19  H20
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
END   
HET    9LR             26
HETNAM     9LR 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
FORMUL      9LR    C10 H16

RESIDUE   9LS     58
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   N9   O15
CONECT      C7     4 N1   C6   C17  H1
CONECT      C8     3 C4   C11  H2
CONECT      C10    3 C5   C13  H3
CONECT      C13    3 C10  F21  C11
CONECT      C17    4 C7   C29  C30  H4
CONECT      C22    3 C24  C25 CL26
CONECT      C24    3 C22  C19  H5
CONECT      C28    3 C16  C32  H6
CONECT      F23    1 C16
CONECT      C16    3 C28  F23  C14
CONECT      C32    3 C28  C31  H7
CONECT      C31    3 C32  C27  H8
CONECT      C27    3 C31  C14  H9
CONECT      C14    3 C16  C27  N9
CONECT      N9     3 C6   C14  H10
CONECT      O15    1 C6
CONECT      C29    4 C17  C33  H11  H12
CONECT      C33    4 C29  C35  H13  H14
CONECT      C35    4 C33  C34  H15  H16
CONECT      C34    4 C35  C30  H17  H18
CONECT      C30    4 C17  C34  H19  H20
CONECT      C2     3 N1   N3   C12
CONECT      F21    1 C13
CONECT      C11    3 C8   C13  F20
CONECT      F20    1 C11
CONECT      C12    3 C2   C18  C19
CONECT      C18    3 C12  C25  H21
CONECT      C25    3 C22  C18  H22
CONECT     CL26    1 C22
CONECT      C19    3 C24  C12  H23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C32
CONECT      H8     1 C31
CONECT      H9     1 C27
CONECT      H10    1 N9
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C33
CONECT      H14    1 C33
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C18
CONECT      H22    1 C25
CONECT      H23    1 C19
END   
HET    9LS             58
HETNAM     9LS (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol
HETNAM   2 9LS -1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
FORMUL      9LS    C27 H23 Cl1 F3 N3 O1

RESIDUE   9LT     51
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAB    4 NBD  H4   H5   H6
CONECT      CAG    3 CAI  CAJ  H7
CONECT      CAH    3 CAM  NAQ  H8
CONECT      CAI    3 CAG  CAU  H9
CONECT      CAJ    3 CAG  CAW  H10
CONECT      CAK    3 CAL  CAV  H11
CONECT      CAL    3 CAK  CBB  H12
CONECT      CAM    3 CAH  NBD  H13
CONECT      CAN    3 CAU  CAW  H14
CONECT      CAO    3 CAV  CBA  H15
CONECT      CAP    4 CAA  NBE  H16  H17
CONECT      CAT    3 CAV  NAR  OAC
CONECT      CAU    3 CAI  CAN  FAF
CONECT      CAV    3 CAK  CAO  CAT
CONECT      CAW    3 CAJ  CAN  CBC
CONECT      CAX    3 CBC  NAQ  NBD
CONECT      CAY    3 CAZ  NAS  OAD
CONECT      CAZ    3 CAY  NBE  OAE
CONECT      CBA    3 CAO  CBB  NAS
CONECT      CBB    3 CAL  CBA  NBE
CONECT      CBC    4 CAW  CAX  NAR  H18
CONECT      FAF    1 CAU
CONECT      NAQ    2 CAH  CAX
CONECT      NAR    3 CAT  CBC  H19
CONECT      NAS    3 CAY  CBA  H20
CONECT      NBD    3 CAB  CAM  CAX
CONECT      NBE    3 CAP  CAZ  CBB
CONECT      OAC    1 CAT
CONECT      OAD    1 CAY
CONECT      OAE    1 CAZ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CBC
CONECT      H19    1 NAR
CONECT      H20    1 NAS
END   
HET    9LT             51
HETNAM     9LT 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol
HETNAM   2 9LT -2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-
HETNAM   3 9LT 6-carboxamide
FORMUL      9LT    C22 H20 F1 N5 O3

RESIDUE   9LU     61
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   O8   H7   H8
CONECT      C10    3 C9   C11  H9
CONECT      C13    3 C12  C14  H10
CONECT      C15    4 C14  N16  H11  H12
CONECT      C17    3 N16  C18  C19
CONECT      C21    3 C22  N16  N20
CONECT      C22    3 C21  C23  C32
CONECT      C24    3 C23  C25  H13
CONECT      C26    3 C25  C27  O30
CONECT      C28    3 C27  C29  H14
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   O33
CONECT      C3     4 C4   C2   H15  H16
CONECT      O8     2 C7   C9
CONECT      C9     3 C10  O8   C14
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  C11  H18
CONECT      C14    3 C13  C15  C9
CONECT      N16    3 C15  C17  C21
CONECT      C18    4 C17  H19  H20  H21
CONECT      C19    3 C17  N20  H22
CONECT      N20    2 C21  C19
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  C31
CONECT      C27    3 C26  C28  H24
CONECT      C29    3 C28  O30  H25
CONECT      O30    2 C26  C29
CONECT      C31    3 C25  C32  H26
CONECT      C32    3 C22  C31  H27
CONECT      O33    2 C2   H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C24
CONECT      H14    1 C28
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 O33
END   
HET    9LU             61
HETNAM     9LU 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-
HETNAM   2 9LU yl}methyl)phenoxy]hexanoic acid
FORMUL      9LU    C27 H28 N2 O4

RESIDUE   9LV     58
CONECT      C4     4 C5   C10  C3   C9
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C15  N2
CONECT      C7     3 S1   C30  C18
CONECT      C10    4 C4   C20  H1   H2
CONECT      C15    3 C6   C27  H3
CONECT      C17    3 C5   C25  H4
CONECT      C20    4 C10  N8   H5   H6
CONECT      C21    3 C24  C11  C23
CONECT      C24    3 C21  C31  H7
CONECT      C26    3 C32  C14  C31
CONECT      O28    2 C11  H8
CONECT      C11    3 C21  O28  O22
CONECT      O22    1 C11
CONECT      C23    3 C21  C32  H9
CONECT      C32    3 C26  C23  H10
CONECT      C14    4 C26  N2   H11  H12
CONECT      N2     3 C6   C14  C3
CONECT      C3     3 C4   N2   O16
CONECT      O16    1 C3
CONECT      N8     3 C20  C19  S1
CONECT      C19    4 N8   C9   H13  H14
CONECT      C9     4 C4   C19  H15  H16
CONECT      S1     4 C7   N8   O12  O13
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      C30    3 C7   C35  H17
CONECT      C35    3 C30  C36  H18
CONECT      C36    3 C35  C34  H19
CONECT      C34    3 C36  C18  H20
CONECT      C18    3 C7   C34 CL29
CONECT     CL29    1 C18
CONECT      C25    3 C17 BR33  C27
CONECT     BR33    1 C25
CONECT      C27    3 C15  C25  H21
CONECT      C31    3 C24  C26  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 O28
CONECT      H9     1 C23
CONECT      H10    1 C32
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C30
CONECT      H18    1 C35
CONECT      H19    1 C36
CONECT      H20    1 C34
CONECT      H21    1 C27
CONECT      H22    1 C31
END   
HET    9LV             58
HETNAM     9LV 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[in
HETNAM   2 9LV dole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
FORMUL      9LV    C26 H22 Br1 Cl1 N2 O5 S1

RESIDUE   9LW     58
CONECT      CAA    4 CAM  H1   H2   H30
CONECT      CAM    4 CAA  OAV  H3   H31
CONECT      OAV    2 CAM  NAT
CONECT      NAT    2 OAV  CAD
CONECT      CAD    3 NAT  CAY  H5
CONECT      CAY    3 CAD  CAJ  CAI
CONECT      CAJ    3 CAY  CAL  H7
CONECT      CAL    3 CAJ  CAZ  H8
CONECT      CAI    3 CAY  CAK  H9
CONECT      CAK    3 CAI  CAZ  H10
CONECT      CAZ    3 CAL  CAK  OAW
CONECT      OAW    2 CAZ  CAN
CONECT      CAN    4 OAW  CAO  H11  H4
CONECT      CAO    4 CAN  CBB  H6   H32
CONECT      CBB    4 CAO  CAB  CAP  H33
CONECT      CAB    4 CBB  H12  H13  H14
CONECT      CAP    4 CBB  CAQ  H15  H16
CONECT      CAQ    4 CAP  NBC  H17  H18
CONECT      NBC    3 CAQ  CAX  CAR
CONECT      CAX    3 NBC  OAC  NBD
CONECT      OAC    1 CAX
CONECT      CAR    3 NBC  CAS  H19
CONECT      CAS    3 CAR  NBD  H20
CONECT      NBD    3 CAX  CAS  CBA
CONECT      CBA    3 NBD  CAG  CAH
CONECT      CAG    3 CBA  CAE  H21
CONECT      CAE    3 CAG  NAU  H22
CONECT      NAU    2 CAE  CAF
CONECT      CAF    3 NAU  CAH  H26
CONECT      CAH    3 CBA  CAF  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAM
CONECT      H5     1 CAD
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAI
CONECT      H10    1 CAK
CONECT      H11    1 CAN
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAS
CONECT      H21    1 CAG
CONECT      H22    1 CAE
CONECT      H26    1 CAF
CONECT      H28    1 CAH
CONECT      H30    1 CAA
CONECT      H31    1 CAM
CONECT      H4     1 CAN
CONECT      H6     1 CAO
CONECT      H32    1 CAO
CONECT      H33    1 CBB
END   
HET    9LW             58
HETNAM     9LW 1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-
HETNAM   2 9LW pyridin-4-yl-imidazol-2-one
FORMUL      9LW    C23 H28 N4 O3

RESIDUE   9LX     45
CONECT      C10    3 C11  C09  N18
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C11  C15  O17
CONECT      C19    3 C20  N18  N25
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C24  F23
CONECT      C24    3 C22  N25  H7
CONECT      C26    3 C27  C06  H8
CONECT      C27    3 C26  C03  H9
CONECT      C01    4 O02  H10  H11  H12
CONECT      O02    2 C01  C03
CONECT      C03    3 C27  O02  C04
CONECT      C04    3 C03  C05  H13
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C26  C05  C07
CONECT      C07    4 C06  N08  H15  H16
CONECT      N08    3 C07  C09  H17
CONECT      C09    3 C10  N08  N25
CONECT      O17    2 C16  H18
CONECT      N18    2 C10  C19
CONECT      F23    1 C22
CONECT      N25    3 C19  C24  C09
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 N08
CONECT      H18    1 O17
END   
HET    9LX             45
HETNAM     9LX 2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1
HETNAM   2 9LX ,2-a]pyridin-2-yl)phenol
FORMUL      9LX    C21 H18 F1 N3 O2

RESIDUE   9LY     70
CONECT      C4     3 C7   C1   H1
CONECT      C7     3 C4   C8   N10
CONECT      C8     3 C7   N9   C3
CONECT      C13    4 C17  C21  C11  H2
CONECT      C17    4 C13  C18  H3   H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C13  C20  H7   H8
CONECT      C22    4 C16  C23  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C26    4 C16  C25  H13  H14
CONECT      C28    3 C38  C29  C27
CONECT      F5     1 C1
CONECT      C1     3 C4   F5   C2
CONECT      N10    2 C7   C38
CONECT      C38    3 C28  N10  N9
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C29  C31  H16
CONECT      C31    3 C30  N32  N33
CONECT      N32    2 C31  C27
CONECT      C27    3 C28  N32  H17
CONECT      N33    3 C31  C34  N37
CONECT      C34    3 N33  C35  H18
CONECT      C35    3 C34  C36  H19
CONECT      C36    3 C35  N37  H20
CONECT      N37    2 N33  C36
CONECT      N9     3 C8   C38  C11
CONECT      C11    4 C13  N9   C12  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C20  C18  H24  H25
CONECT      C12    3 C11  O14  N15
CONECT      O14    1 C12
CONECT      N15    3 C12  C16  H26
CONECT      C16    4 C22  C26  N15  H27
CONECT      C23    4 C22  C24  H28  H29
CONECT      C25    4 C24  C26  H30  H31
CONECT      C3     3 C8   C2   H32
CONECT      C2     3 C1   C3   F6
CONECT      F6     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C27
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C11
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N15
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C3
END   
HET    9LY             70
HETNAM     9LY (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-
HETNAM   2 9LY 1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
FORMUL      9LY    C29 H32 F2 N6 O1

RESIDUE   9LZ    125
CONECT      OAA    1 CBZ
CONECT      CBZ    3 OAA  OAN  CBK
CONECT      OAN    2 CBZ  H1
CONECT      CBK    4 CBZ  CBM  H2   H3
CONECT      CBM    4 CBK  CCQ  H4   H5
CONECT      CCQ    4 CBM  CCB  NBV  H6
CONECT      CCB    3 CCQ  OAP  OAC
CONECT      OAP    2 CCB  H7
CONECT      OAC    1 CCB
CONECT      NBV    3 CCQ  CCC  H8
CONECT      CCC    3 NBV  OAD  N
CONECT      OAD    1 CCC
CONECT      N      3 CCC  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H11
CONECT      CB     4 CA   CBI  H12  H13
CONECT      CBI    4 CB   CBH  H14  H15
CONECT      CBH    4 CBI  CBJ  H16  H17
CONECT      CBJ    4 CBH  NBS  H18  H19
CONECT      NBS    3 CBJ  CCF  H20
CONECT      CCF    3 NBS  OAG  CCR
CONECT      OAG    1 CCF
CONECT      CCR    4 CCF  CBO  NBW  H21
CONECT      CBO    4 CCR  CCK  H22  H23
CONECT      CCK    3 CBO  CBG  CBB
CONECT      CBG    3 CCK  CCO  H24
CONECT      CCO    3 CBG  CBD  CCN
CONECT      CBD    3 CCO  CAU  H25
CONECT      CAU    3 CBD  CAT  H26
CONECT      CAT    3 CAU  CBC  H27
CONECT      CBC    3 CAT  CCN  H28
CONECT      CCN    3 CCO  CBC  CBE
CONECT      CBE    3 CCN  CBB  H29
CONECT      CBB    3 CCK  CBE  H30
CONECT      NBW    3 CCR  CCD  H31
CONECT      CCD    3 NBW  OAE  CCL
CONECT      OAE    1 CCD
CONECT      CCL    3 CCD  CBA  CAZ
CONECT      CBA    3 CCL  CAX  H32
CONECT      CAX    3 CBA  CCJ  H33
CONECT      CAZ    3 CCL  CAW  H34
CONECT      CAW    3 CAZ  CCJ  H35
CONECT      CCJ    3 CAX  CAW  CBN
CONECT      CBN    4 CCJ  NBT  H36  H37
CONECT      NBT    3 CBN  CCG  H38
CONECT      CCG    3 NBT  OAH  CCS
CONECT      OAH    1 CCG
CONECT      CCS    4 CCG  CBP  NBY  H39
CONECT      CBP    4 CCS  SCU  H40  H41
CONECT      SCU    4 CBP  OAQ  OAK  OAJ
CONECT      OAQ    1 SCU
CONECT      OAK    2 SCU  H50
CONECT      OAJ    1 SCU
CONECT      NBY    3 CCS  CCH  H42
CONECT      CCH    3 NBY  OAI  CCT
CONECT      OAI    1 CCH
CONECT      CCT    4 CCH  CBQ  NBX  H43
CONECT      CBQ    4 CCT  SCV  H44  H45
CONECT      SCV    4 CBQ  OAR  OAM  OAL
CONECT      OAR    1 SCV
CONECT      OAM    1 SCV
CONECT      OAL    2 SCV  H51
CONECT      NBX    3 CCT  CCE  H46
CONECT      CCE    3 NBX  OAF  CCM
CONECT      OAF    1 CCE
CONECT      CCM    3 CCE  CAY  CBF
CONECT      CAY    3 CCM  CAV  H47
CONECT      CAV    3 CAY  CCI  H48
CONECT      CCI    3 CAV  FAS  NBR
CONECT      FAS    1 CCI
CONECT      NBR    2 CCI  CBF
CONECT      CBF    3 CCM  NBR  H49
CONECT      H1     1 OAN
CONECT      H2     1 CBK
CONECT      H3     1 CBK
CONECT      H4     1 CBM
CONECT      H5     1 CBM
CONECT      H6     1 CCQ
CONECT      H7     1 OAP
CONECT      H8     1 NBV
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 O
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CBI
CONECT      H15    1 CBI
CONECT      H16    1 CBH
CONECT      H17    1 CBH
CONECT      H18    1 CBJ
CONECT      H19    1 CBJ
CONECT      H20    1 NBS
CONECT      H21    1 CCR
CONECT      H22    1 CBO
CONECT      H23    1 CBO
CONECT      H24    1 CBG
CONECT      H25    1 CBD
CONECT      H26    1 CAU
CONECT      H27    1 CAT
CONECT      H28    1 CBC
CONECT      H29    1 CBE
CONECT      H30    1 CBB
CONECT      H31    1 NBW
CONECT      H32    1 CBA
CONECT      H33    1 CAX
CONECT      H34    1 CAZ
CONECT      H35    1 CAW
CONECT      H36    1 CBN
CONECT      H37    1 CBN
CONECT      H38    1 NBT
CONECT      H39    1 CCS
CONECT      H40    1 CBP
CONECT      H41    1 CBP
CONECT      H42    1 NBY
CONECT      H43    1 CCT
CONECT      H44    1 CBQ
CONECT      H45    1 CBQ
CONECT      H46    1 NBX
CONECT      H47    1 CAY
CONECT      H48    1 CAV
CONECT      H49    1 CBF
CONECT      H50    1 OAK
CONECT      H51    1 OAL
END   
HET    9LZ            125
HETNAM     9LZ (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2
HETNAM   2 9LZ ~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulf
HETNAM   3 9LZ o-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]pheny
HETNAM   4 9LZ l]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-o
HETNAM   5 9LZ xidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]penta
HETNAM   6 9LZ nedioic acid
FORMUL      9LZ    C45 H51 F1 N8 O18 S2

RESIDUE   9M0     43
CONECT      C4     3 C5   O7   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   F30
CONECT      C8     3 C9   C11  O7
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   O14
CONECT      C11    3 C8   N12  C16
CONECT      C13    3 C9   C15  N12
CONECT      O7     2 C4   C8
CONECT      C15    3 C13  S26  N29
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N12    3 C11  C13  H4
CONECT      O14    1 C10
CONECT      C16    4 C11  C17  H5   H6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  O23
CONECT      C20    3 C19  C21  O25
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C17  C21  H9
CONECT      O23    2 C19  C24
CONECT      C24    4 O23  O25  H10  H13
CONECT      O25    2 C20  C24
CONECT      S26    2 C15  C27
CONECT      C27    3 S26  C28  H11
CONECT      C28    3 C27  N29  H12
CONECT      N29    2 C15  C28
CONECT      F30    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 N12
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C24
END   
HET    9M0             43
HETNAM     9M0 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thi
HETNAM   2 9M0 azol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
FORMUL      9M0    C22 H13 F1 N2 O4 S1

RESIDUE   9M1     55
CONECT      N3     3 C6   C8   C12
CONECT      C4     3 C7   C1   C9
CONECT      C6     4 N3   C2   H1   H2
CONECT      C7     4 C4   C24  C12  C25
CONECT      C8     3 N3   C13  O16
CONECT      C10    3 N5   C27  C9
CONECT      C13    3 C8   C19  C14
CONECT      C15    3 C17  F21  C14
CONECT      C17    3 C15  C20  F23
CONECT      C20    3 C17  C19  H3
CONECT      C24    4 C7   H4   H5   H6
CONECT      C26    3 C29  C9   H7
CONECT      C28    4 C31  O22  H8   H9
CONECT      C31    4 C28  H10  H11  H12
CONECT      O22    2 C28  C11
CONECT      C11    3 O22  O18  C2
CONECT      O18    1 C11
CONECT      C2     4 C6   C11  C1   H13
CONECT      C12    4 N3   C7   H14  H15
CONECT      C25    4 C7   H16  H17  H18
CONECT      C1     3 C4   C2   N5
CONECT      N5     3 C10  C1   H19
CONECT      C27    3 C10  C30  H20
CONECT      C30    3 C27  C29  H21
CONECT      C29    3 C26  C30  H22
CONECT      C9     3 C4   C10  C26
CONECT      O16    1 C8
CONECT      C19    3 C13  C20  H23
CONECT      F23    1 C17
CONECT      F21    1 C15
CONECT      C14    3 C13  C15  H24
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C2
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 N5
CONECT      H20    1 C27
CONECT      H21    1 C30
CONECT      H22    1 C29
CONECT      H23    1 C19
CONECT      H24    1 C14
END   
HET    9M1             55
HETNAM     9M1 ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimet
HETNAM   2 9M1 hyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxy
HETNAM   3 9M1 late
FORMUL      9M1    C24 H24 F2 N2 O3

RESIDUE   9M2     59
CONECT      C12    3 C11  C13  H1
CONECT      C8     3 C9   C7   H2
CONECT      C9     3 C8   C4   C3
CONECT      C10    3 C11  C7   C15
CONECT      C11    3 C12  C10  H3
CONECT      C7     3 C8   C10  C6
CONECT      C6     3 C7   C5   H4
CONECT      N1     3 N2   C3   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C9   C5   N2
CONECT      F      1 C13
CONECT      C13    3 C12  F    C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  O
CONECT      N2     2 N1   C4
CONECT      C3     3 C9   N1   C2
CONECT      C2     4 C3   N    H8   H9
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H11  H12  H13
CONECT      C      4 N    H14  H15  H16
CONECT      O      2 C15  C16
CONECT      C16    4 O    C17  H17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    3 C17  C22  C19
CONECT      C22    3 C18  C23  N4
CONECT      C23    4 C22  H21  H22  H23
CONECT      N4     2 C22  N3
CONECT      N3     3 N4   C21  C19
CONECT      C21    4 N3   H24  H25  H26
CONECT      C19    3 C18  N3   C20
CONECT      C20    4 C19  H27  H28  H29
CONECT      H1     1 C12
CONECT      H2     1 C8
CONECT      H3     1 C11
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C14
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
END   
HET    9M2             59
HETNAM     9M2 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)eth
HETNAM   2 9M2 oxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-meth
HETNAM   3 9M2 anamine
FORMUL      9M2    C24 H28 F1 N5 O1

RESIDUE   9M3     77
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   C7   H2
CONECT      C2     3 C7   C1   C3
CONECT      C4     3 C5   C3   H3
CONECT      O43    1 C31
CONECT      C31    3 O43  C32  N30
CONECT      C32    3 C31  C37  C33
CONECT      C37    3 C32  C36  H4
CONECT      C36    3 C37  C35  H5
CONECT      C35    3 C36  C38  C34
CONECT      C38    4 C35  C42  C41  C39
CONECT      C42    4 C38  H6   H7   H8
CONECT      C41    4 C38  H9   H10  H11
CONECT      C39    4 C38  H12  H13  H14
CONECT      C34    3 C35  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      N30    3 C31  C7   H17
CONECT      C7     3 C6   C2   N30
CONECT      C1     4 C2   H18  H19  H20
CONECT      C3     3 C2   C4   C13
CONECT      C13    3 C3   N8   N12
CONECT      N8     2 C13  C9
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  N24
CONECT      N10    2 C11  C9
CONECT      C9     3 N8   N10  N14
CONECT      N14    3 C9   H21  H22
CONECT      N24    3 C11  C16  H23
CONECT      C16    3 N24  C21  C17
CONECT      C21    3 C16  C20  H24
CONECT      C20    3 C21  C19  H25
CONECT      C19    3 C20  C18  C22
CONECT      C18    3 C19  C17  H26
CONECT      C17    3 C16  C18  H27
CONECT      C22    3 C19  O29  N23
CONECT      O29    1 C22
CONECT      N23    3 C22  C28  C24
CONECT      C28    4 N23  C27  H28  H29
CONECT      C27    4 C28  O26  H30  H31
CONECT      O26    2 C27  C25
CONECT      C25    4 O26  C24  H32  H33
CONECT      C24    4 N23  C25  H34  H35
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C37
CONECT      H5     1 C36
CONECT      H6     1 C42
CONECT      H7     1 C42
CONECT      H8     1 C42
CONECT      H9     1 C41
CONECT      H10    1 C41
CONECT      H11    1 C41
CONECT      H12    1 C39
CONECT      H13    1 C39
CONECT      H14    1 C39
CONECT      H15    1 C34
CONECT      H16    1 C33
CONECT      H17    1 N30
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 N14
CONECT      H22    1 N14
CONECT      H23    1 N24
CONECT      H24    1 C21
CONECT      H25    1 C20
CONECT      H26    1 C18
CONECT      H27    1 C17
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C24
CONECT      H35    1 C24
END   
HET    9M3             77
HETNAM     9M3 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino
HETNAM   2 9M3 }-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenza
HETNAM   3 9M3 mide
FORMUL      9M3    C32 H35 N7 O3

RESIDUE   9M4     72
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      C10    4 N9   C11  C12  H4
CONECT      C15    4 C20  N14  C16  H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C20    4 C15  C19  H8   H9
CONECT      C21    4 C22  C11  H10  H11
CONECT      C22    4 C21  C23  H12  H13
CONECT      C24    4 C23  C25  H14  H15
CONECT      C26    3 N9   C27  C31
CONECT      C28    3 C27  C29  N33
CONECT      C1     3 O32  C2   N9
CONECT      O32    1 C1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H16
CONECT      CL8    1 C5
CONECT      N9     3 C10  C26  C1
CONECT      C11    4 C10  C21  C25  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      C25    4 C24  C11  H20  H21
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      C18    4 C17  C19  H25  H26
CONECT      C19    4 C20  C18  H27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C31  H31
CONECT      C31    3 C26  C30  H32
CONECT      N33    3 C28  C34  H33
CONECT      C34    3 N33  O36  C35
CONECT      O36    1 C34
CONECT      C35    4 C34  H34  H35  H36
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C3
CONECT      H17    1 C11
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 N14
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 N33
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C35
END   
HET    9M4             72
HETNAM     9M4 N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl
HETNAM   2 9M4 -2-(cyclohexylamino)-2-oxoethyl]benzamide
FORMUL      9M4    C29 H36 Cl1 N3 O3

RESIDUE   9M6     61
CONECT      C2     4 C5   C1   H1   H2
CONECT      C12    3 C15  C11  H3
CONECT      C13    4 C14  O1   H4   H5
CONECT      C14    4 C13  S1   H6   H7
CONECT      C15    3 C12  S1   C16
CONECT      C17    3 C18  C9   C8
CONECT      C18    3 C17  C20  H8
CONECT      C19    4 C20  C27  C21  H9
CONECT      C20    3 C18  C19  C6
CONECT      N1     2 C22  C26
CONECT      C5     4 C2   C4   H10  H11
CONECT      C6     3 C20  C7   C1
CONECT      C7     3 C6   C8   H12
CONECT      C9     3 C17  C10  C11
CONECT      O3     1 S1
CONECT      S1     4 C14  C15  O3   O2
CONECT      O2     1 S1
CONECT      O1     2 C13  H13
CONECT      C16    3 C15  C10  H14
CONECT      C10    3 C9   C16  H15
CONECT      C11    3 C12  C9   H16
CONECT      C8     3 C17  C7   H17
CONECT      C1     4 C2   C6   C3   H18
CONECT      C3     4 C1   C4   H19  H20
CONECT      C4     4 C5   C3   H21  H22
CONECT      C27    4 C19  C21  C22  H23
CONECT      C21    4 C19  C27  H24  H25
CONECT      C22    3 N1   C27  C23
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 N1   C25  H29
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C7
CONECT      H13    1 O1
CONECT      H14    1 C16
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C8
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C27
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
END   
HET    9M6             61
HETNAM     9M6 2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcycl
HETNAM   2 9M6 opropyl]phenyl]phenyl]sulfonylethanol
FORMUL      9M6    C27 H29 N1 O3 S1

RESIDUE   9M7     57
CONECT      N1     3 C4   C2   C3
CONECT      C4     4 N1   C10  C9   H1
CONECT      C5     3 C12  C11  C2
CONECT      C7     4 C13  C3   H2   H3
CONECT      C8     4 C3   C14  H4   H5
CONECT      C10    4 C4   C16  H6   H7
CONECT      C13    4 C7   C21  H8   H9
CONECT      C15    4 C22  C9   H10  H11
CONECT      C17    3 C24  C11  C23
CONECT      C20    4 C12  H12  H13  H14
CONECT      C21    4 C13  C14  H15  H16
CONECT      C22    4 C15  C16  H17  H18
CONECT      C24    3 C17  C27  H19
CONECT      C28    3 C27 CL29  C25
CONECT      C12    3 C5   C20  O19
CONECT      O19    2 C12  N18
CONECT      N18    2 O19  C11
CONECT      C11    3 C5   C17  N18
CONECT      C27    3 C24  C28  H20
CONECT     CL29    1 C28
CONECT      C25    3 C28  C23  H21
CONECT      C23    3 C17  C25 CL26
CONECT     CL26    1 C23
CONECT      C2     3 N1   C5   O6
CONECT      O6     1 C2
CONECT      C3     4 N1   C7   C8   H22
CONECT      C14    4 C8   C21  H23  H24
CONECT      C9     4 C4   C15  H25  H26
CONECT      C16    4 C10  C22  H27  H28
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C27
CONECT      H21    1 C25
CONECT      H22    1 C3
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C16
CONECT      H28    1 C16
END   
HET    9M7             57
HETNAM     9M7 N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-ox
HETNAM   2 9M7 azole-4-carboxamide
FORMUL      9M7    C23 H28 Cl2 N2 O2

RESIDUE   9M8     62
CONECT      C1     4 N    H1   H2   H3
CONECT      C2     4 C3   N    H4   H5
CONECT      C3     3 C2   C10  N1
CONECT      C4     4 N2   H6   H7   H8
CONECT      C5     3 C10  C6   N2
CONECT      C10    3 C3   C5   C9
CONECT      C11    3 C24  C8   C12
CONECT      C15    3 C16  C19  C14
CONECT      C16    3 C15  C17  N3
CONECT      C17    4 C16  H9   H10  H11
CONECT      C18    4 N3   H12  H13  H14
CONECT      C19    3 C15  C20  N4
CONECT      C20    4 C19  H15  H16  H17
CONECT      C23    3 C24  C22  H18
CONECT      C24    3 C11  C23  H19
CONECT      C6     3 C5   C7   H20
CONECT      C7     3 C6   C8   H21
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C10  C8   H22
CONECT      C13    4 C14  O    H23  H24
CONECT      C14    4 C15  C13  H25  H26
CONECT      C21    3 C22  C12  F
CONECT      C22    3 C23  C21  H27
CONECT      C12    3 C11  C21  O
CONECT      F      1 C21
CONECT      O      2 C13  C12
CONECT      N4     2 C19  N3
CONECT      N3     3 C16  C18  N4
CONECT      N2     3 C4   C5   N1
CONECT      N1     2 C3   N2
CONECT      N      3 C1   C2   C
CONECT      C      4 N    H29  H30  H31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C9
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C22
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 C
END   
HET    9M8             62
HETNAM     9M8 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)eth
HETNAM   2 9M8 oxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-m
HETNAM   3 9M8 ethanamine
FORMUL      9M8    C25 H30 F1 N5 O1

RESIDUE   9M9     38
CONECT      N01    2 C02  C10
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N01  C05  C09
CONECT      C11    4 C08  O12  H11 H11A
CONECT      O12    2 C11  C25
CONECT      C21    3 C22  C26  C27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 O12  C24  C26
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C21  N28  H27 H27A
CONECT      N28    3 C27 HN28 HN2A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
END   
HET    9M9             38
HETNAM     9M9 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
FORMUL      9M9    C17 H17 N3 O1

RESIDUE   9MA     46
CONECT      N3     3 C12  C2   H1
CONECT      C4     3 C5   C9   H2
CONECT      C5     3 C4   N10  N6
CONECT      C7     3 C8   C11  N6
CONECT      C8     3 C7   C9   H3
CONECT      C13    3 C17  C18  C12
CONECT      C15    3 C17  C16  H4
CONECT      C17    3 C13  C15  H5
CONECT      C20    3 C21  C22  C1
CONECT      C21    3 C20  F24  C27
CONECT      C22    3 C20  C26  F23
CONECT      C26    3 C22  C25  H6
CONECT      C19    4 C14  H7   H8   H9
CONECT      C14    3 C19  C16  C12
CONECT      C16    3 C15  C14  H10
CONECT      C18    4 C13  H11  H12  H13
CONECT      C12    3 N3   C13  C14
CONECT      C2     3 N3   C1   N6
CONECT      C1     3 C20  C2   N10
CONECT      N10    2 C5   C1
CONECT      C9     3 C4   C8   H14
CONECT      C11    4 C7   H15  H16  H17
CONECT      N6     3 C5   C7   C2
CONECT      F24    1 C21
CONECT      C27    3 C21  C25  H18
CONECT      C25    3 C26  C27  H19
CONECT      F23    1 C22
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C26
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C27
CONECT      H19    1 C25
END   
HET    9MA             46
HETNAM     9MA 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methyli
HETNAM   2 9MA midazo[1,2-a]pyridin-3-amine
FORMUL      9MA    C22 H19 F2 N3

RESIDUE   9MB     34
CONECT      O05    2 C04  C06
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C22  C03
CONECT      C20    3 C21  C04  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C02  C21  F23
CONECT      F23    1 C22
CONECT      C04    3 O05  C20  C03
CONECT      C03    3 C02  C04  H4
CONECT      C06    3 O05  C07  N19
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  C11  N19
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H11
CONECT      C17    3 C11  C15  F18
CONECT      F18    1 C17
CONECT      N19    2 C06  C10
CONECT      H1     1 O01
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C03
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 O16
END   
HET    9MB             34
HETNAM     9MB 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridi
HETNAM   2 9MB n-2-yl]phenol
FORMUL      9MB    C17 H11 F2 N1 O3

RESIDUE   9MC     61
CONECT      C2     4 C5   C1   H1   H2
CONECT      C12    3 C15  C11  H3
CONECT      C13    4 C14  O1   H4   H5
CONECT      C14    4 C13  S1   H6   H7
CONECT      C15    3 C12  S1   C16
CONECT      C17    3 C18  C9   C8
CONECT      C18    3 C17  C20  H8
CONECT      C19    4 C20  C27  C21  H9
CONECT      C20    3 C18  C19  C6
CONECT      N1     2 C22  C26
CONECT      C5     4 C2   C4   H10  H11
CONECT      C6     3 C20  C7   C1
CONECT      C7     3 C6   C8   H12
CONECT      C9     3 C17  C10  C11
CONECT      O3     1 S1
CONECT      S1     4 C14  C15  O3   O2
CONECT      O2     1 S1
CONECT      O1     2 C13  H13
CONECT      C16    3 C15  C10  H14
CONECT      C10    3 C9   C16  H15
CONECT      C11    3 C12  C9   H16
CONECT      C8     3 C17  C7   H17
CONECT      C1     4 C2   C6   C3   H18
CONECT      C3     4 C1   C4   H19  H20
CONECT      C4     4 C5   C3   H21  H22
CONECT      C27    4 C19  C21  C22  H23
CONECT      C21    4 C19  C27  H24  H25
CONECT      C22    3 N1   C27  C23
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 N1   C25  H29
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C7
CONECT      H13    1 O1
CONECT      H14    1 C16
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C8
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C27
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
END   
HET    9MC             61
HETNAM     9MC 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcycl
HETNAM   2 9MC opropyl]phenyl]phenyl]sulfonylethanol
FORMUL      9MC    C27 H29 N1 O3 S1

RESIDUE   9MD     62
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   N7   C3
CONECT      C8     3 C10  N7   N9
CONECT      C10    3 C8   C27  C30
CONECT      C13    4 C21  O17  C11  H2
CONECT      C20    4 C21  C19  H3   H4
CONECT      C21    4 C13  C20  H5   H6
CONECT      C22    4 C16  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 C16  C25  H11  H12
CONECT      C28    3 C27  C29  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      C18    4 C19  O17  H16  H17
CONECT      O17    2 C13  C18
CONECT      C11    4 C13  C12  N7   H18
CONECT      C12    3 C11  O14  N15
CONECT      O14    1 C12
CONECT      N15    3 C12  C16  H19
CONECT      C16    4 C22  C26  N15  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C25    4 C24  C26  H23  H24
CONECT      N7     3 C6   C8   C11
CONECT      C3     3 C6   C2   H25
CONECT      C2     3 C3   C1  CL33
CONECT      C1     3 C4   C2   F32
CONECT      N9     2 C5   C8
CONECT      C27    3 C10  C28  H26
CONECT      C29    3 C28  C31 CL34
CONECT      C31    3 C29  C30  H27
CONECT      C30    3 C10  C31  H28
CONECT     CL34    1 C29
CONECT      F32    1 C1
CONECT     CL33    1 C2
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C11
CONECT      H19    1 N15
CONECT      H20    1 C16
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C3
CONECT      H26    1 C27
CONECT      H27    1 C31
CONECT      H28    1 C30
END   
HET    9MD             62
HETNAM     9MD (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimi
HETNAM   2 9MD dazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
FORMUL      9MD    C26 H28 Cl2 F1 N3 O2

RESIDUE   9ME     30
CONECT      C10    3 C11  C02  N01
CONECT      C11    3 C10  C12  H1
CONECT      C01    3 C02  C03  C07
CONECT      C02    3 C10  C01  O01
CONECT      O01    1 C02
CONECT      C03    3 C01  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  F01  C06
CONECT      F01    1 C05
CONECT      C06    3 C05  O02  C07
CONECT      O02    2 C06  H4
CONECT      C07    3 C01  C06  H5
CONECT      C08    3 C09  C12  C16
CONECT      C09    3 C08  N01  C13
CONECT      N01    2 C10  C09
CONECT      C12    3 C11  C08  H6
CONECT      C13    3 C09  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C08  C15  H10
CONECT      H1     1 C11
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 O02
CONECT      H5     1 C07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
END   
HET    9ME             30
HETNAM     9ME (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
FORMUL      9ME    C16 H10 F1 N1 O2

RESIDUE   9MG     19
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C12
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C12
CONECT      C6     3 C5   O7   N8
CONECT      O7     2 C6   HO7
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    2 C9   C12
CONECT      C12    3 N2   C5   N11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    9MG             19
HETNAM     9MG 9-METHYLGUANINE
FORMUL      9MG    C6 H7 N5 O1

RESIDUE   9MH     39
CONECT      C13    3 C12  F    C14
CONECT      C12    3 C13  C11  H1
CONECT      C10    3 C11  C15  C9
CONECT      C7     3 C8   C6   H2
CONECT      C4     3 C3   C5   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C17  N1
CONECT      C1     3 N1   O    C
CONECT      F      1 C13
CONECT      C11    3 C12  C10  H5
CONECT      C14    3 C13  O2   C15
CONECT      O2     2 C14  H6
CONECT      C15    3 C10  C14  H7
CONECT      C9     3 C10  O1   C8
CONECT      O1     1 C9
CONECT      C8     3 C7   C9   N2
CONECT      C6     3 C7   C5   H8
CONECT      N2     2 C8   C16
CONECT      C16    3 N2   C5   C17
CONECT      C5     3 C4   C6   C16
CONECT      C17    3 C2   C16  H9
CONECT      N1     3 C2   C1   H10
CONECT      O      1 C1
CONECT      C      4 C1   N    H11  H12
CONECT      N      3 C    H13  H14
CONECT      H1     1 C12
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 O2
CONECT      H7     1 C15
CONECT      H8     1 C6
CONECT      H9     1 C17
CONECT      H10    1 N1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 N
CONECT      H14    1 N
END   
HET    9MH             39
HETNAM     9MH 2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbony
HETNAM   2 9MH lquinolin-7-yl]ethanamide
FORMUL      9MH    C18 H14 F1 N3 O3

RESIDUE   9MI     26
CONECT      C1     4 C2   C9   C    H1
CONECT      C2     3 C1   C3   C8
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C6     4 C5   H6   H7   H8
CONECT      C7     3 C8   C5   H9
CONECT      C9     4 C1   H10  H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      C8     3 C2   C7   H16
CONECT      C5     3 C4   C6   C7
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C8
END   
HET    9MI             26
HETNAM     9MI 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
FORMUL      9MI    C10 H16

RESIDUE   9MJ     21
CONECT      C      3 N    O    N1
CONECT      N      3 C    HN   HNA
CONECT      O      1 C
CONECT      C1     3 N2   C3   N3
CONECT      N1     3 C    C2   N2
CONECT      O1     2 C3   C4
CONECT      C2     3 N1   N3   N4
CONECT      N2     2 C1   N1
CONECT      C3     3 C1   O1   C6
CONECT      N3     2 C1   C2
CONECT      C4     3 O1   C5   H4
CONECT      N4     3 C2   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    9MJ             21
HETNAM     9MJ 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
FORMUL      9MJ    C7 H7 N5 O2

RESIDUE   9MK     33
CONECT      C1     3 C2   C16  C
CONECT      C2     3 C1   C3   H1
CONECT      C9     3 C8   C10  H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C8   C6   C12
CONECT      C4     3 C3   C15  N
CONECT      C3     3 C2   C4   H4
CONECT      C16    3 C1   C15  H5
CONECT      C6     3 C7   C5   O
CONECT      C5     3 C6   C13  N
CONECT      C10    3 C9   C11  F
CONECT      C15    3 C4   C16  C14
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C5   C14  H7
CONECT      C12    3 C7   C11  H8
CONECT      O      1 C6
CONECT      C11    3 C10  C12  O1
CONECT      F      1 C10
CONECT      O1     2 C11  H9
CONECT      N      2 C4   C5
CONECT      C      4 C1   H10  H11  H12
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 C16
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 O1
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    9MK             33
HETNAM     9MK (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)
HETNAM   2 9MK methanone
FORMUL      9MK    C17 H12 F1 N1 O2

RESIDUE   9ML     63
CONECT      C12    3 C7   C11  H1
CONECT      C13    4 C14  C4   C22  H2
CONECT      C14    4 C13  C18  C22  H3
CONECT      C15    3 C19  C16  H4
CONECT      C17    3 C18  C16  H5
CONECT      C18    3 C14  C17  N1
CONECT      C19    3 C15  N1   H6
CONECT      C20    4 S1   C21  H7   H8
CONECT      N1     2 C18  C19
CONECT      C5     3 C6   C4   H9
CONECT      C6     3 C5   C10  C1
CONECT      C7     3 C12  S1   C8
CONECT      C9     3 C8   C10  H10
CONECT      O1     1 S1
CONECT      S1     4 C20  C7   O1   O2
CONECT      O2     1 S1
CONECT      C21    4 C20  O3   H11  H12
CONECT      O3     2 C21  H13
CONECT      C8     3 C7   C9   H14
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C12  C10  H15
CONECT      C4     3 C13  C5   C3
CONECT      C3     3 C4   C24  C23
CONECT      C24    4 C3   C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C27  H24  H25  H26
CONECT      C23    3 C3   C1   H27
CONECT      C1     3 C6   C23  H28
CONECT      C22    4 C13  C14  H29  H30
CONECT      C16    3 C15  C17  H31
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C5
CONECT      H10    1 C9
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 O3
CONECT      H14    1 C8
CONECT      H15    1 C11
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C23
CONECT      H28    1 C1
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C16
END   
HET    9ML             63
HETNAM     9ML 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcycloprop
HETNAM   2 9ML yl]phenyl]phenyl]sulfonylethanol
FORMUL      9ML    C27 H31 N1 O3 S1

RESIDUE   9MM     61
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C6
CONECT      C5     3 N3   C4   C8
CONECT      C6     3 C4   C9   H1
CONECT      C7     4 N1   C22  C14  H2
CONECT      C8     3 C5   C12  H3
CONECT      C10    3 C13  O19  O28
CONECT      C13    3 C10  C20  C16
CONECT      C15    3 C17  C16  F27
CONECT      C17    3 C15  C21  O18
CONECT      C20    3 C13  C21  H4
CONECT      C21    3 C17  C20  H5
CONECT      C22    4 C7   C33  C34  H6
CONECT      C24    3 C11  C30  H7
CONECT      C14    4 C7   O18  H8   H9
CONECT      O18    2 C17  C14
CONECT      C16    3 C13  C15  H10
CONECT      F27    1 C15
CONECT      O19    2 C10  H11
CONECT      O28    1 C10
CONECT      C33    4 C22  C35  H12  H13
CONECT      C35    4 C33  C37  H14  H15
CONECT      C37    4 C35  C36  H16  H17
CONECT      C36    4 C37  C34  H18  H19
CONECT      C34    4 C22  C36  H20  H21
CONECT      C9     3 C6   C12  F25
CONECT      C12    3 C8   C9   F26
CONECT      C2     3 N1   N3   C11
CONECT      C11    3 C24  C2   C23
CONECT      C23    3 C11  C31  H22
CONECT      C31    3 C23  C29  H23
CONECT      C29    3 C31  C30 CL32
CONECT      C30    3 C24  C29  H24
CONECT     CL32    1 C29
CONECT      F26    1 C12
CONECT      F25    1 C9
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 O19
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C36
CONECT      H19    1 C36
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C23
CONECT      H23    1 C31
CONECT      H24    1 C30
END   
HET    9MM             61
HETNAM     9MM 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimida
HETNAM   2 9MM zol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
FORMUL      9MM    C28 H24 Cl1 F3 N2 O3

RESIDUE   9MN     41
CONECT      CB     4 C6   CA   H51  H52
CONECT      C6     4 CB   CD   H62  H61
CONECT      C14    4 C15  C13 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15 H161 H162  BR1
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H2   H3
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CD     4 C6   CE   H72  H71
CONECT      CE     4 CD   NZ   H82  H81
CONECT      NZ     3 CE   C10  H91
CONECT      C10    3 NZ   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C14  C12 H131 H132
CONECT      O1     2 C    H5
CONECT      H51    1 CB
CONECT      H52    1 CB
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H72    1 CD
CONECT      H71    1 CD
CONECT      H82    1 CE
CONECT      H81    1 CE
CONECT      H91    1 NZ
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H5     1 O1
CONECT      BR1    1 C16
END   
HET    9MN             41
HETNAM     9MN (2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic ac
HETNAM   2 9MN id
FORMUL      9MN    C12 H23 Br1 N2 O3

RESIDUE   9MP     71
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   C1   H1
CONECT      C10    4 N8   C11  C27  H2
CONECT      C15    4 C24  C28  H3   H4
CONECT      C17    4 C18  C16  H5   H6
CONECT      C21    4 C22  C18  H7   H8
CONECT      C22    4 C21  N13  C23  H9
CONECT      C24    4 C15  C25  H10  H11
CONECT      C26    4 C27  C25  H12  H13
CONECT      C28    4 C15  C27  H14  H15
CONECT      C1     3 C6   C2   F19
CONECT      C2     3 C1   C3   F20
CONECT      C3     3 C4   C2   H16
CONECT      N7     2 C5   C9
CONECT      C9     3 N7   N8   C14
CONECT      N8     3 C4   C10  C9
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C22  C11  H17
CONECT      C18    4 C17  C21  H18  H19
CONECT      C16    4 C17  C23  H20  H21
CONECT      C23    4 C22  C16  H22  H23
CONECT      C27    4 C10  C26  C28  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      C14    4 C9   C29  O35  H27
CONECT      C29    3 C14  C30  C34
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C29  C33  H32
CONECT      O35    2 C14  C36
CONECT      C36    4 O35  H33  H34  H35
CONECT      F20    1 C2
CONECT      F19    1 C1
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C3
CONECT      H17    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C27
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C14
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C36
END   
HET    9MP             71
HETNAM     9MP (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(ph
HETNAM   2 9MP enyl)methyl]-1H-benzimidazol-1-yl}acetamide
FORMUL      9MP    C29 H35 F2 N3 O2

RESIDUE   9MQ     79
CONECT      C20    4 C27  N14 H201 H202
CONECT      C27    4 C20  C32  C33  H27
CONECT      C32    4 C27  N37 H321 H322
CONECT      C33    4 C27  C38 H331 H332
CONECT      N37    3 C32  C40  C41
CONECT      C38    4 C33  C40 H381 H382
CONECT      C40    4 N37  C38 H401 H402
CONECT      C41    3 N37  N42  N43
CONECT      N42    2 C41  H42
CONECT      N43    3 C41 H431 H432
CONECT      N3     3 C1   S7   H3
CONECT      C1     4 N3   C2   C4   H1
CONECT      C2     3 C1   O6   N5
CONECT      O6     1 C2
CONECT      C4     4 C1   C8  H41C H42C
CONECT      C8     3 C4   O15  N14
CONECT      O15    1 C8
CONECT      N14    3 C20  C8   H14
CONECT      S7     4 N3   O13  O12  C11
CONECT      O13    1 S7
CONECT      O12    1 S7
CONECT      C18    3 C11  C25  H18
CONECT      C11    3 S7   C18  C19
CONECT      C19    3 C11  C26  H19
CONECT      C26    3 C19  C30  H26
CONECT      C35    3 C39  C30  H35
CONECT      C39    3 C35  C36  H39
CONECT      C36    3 C39  C31  H36
CONECT      C31    3 C36  C25  H31
CONECT      C25    3 C18  C31  C30
CONECT      C30    3 C26  C35  C25
CONECT      N5     3 C2   C9   C10
CONECT      C9     4 N5   C16 H91C H92C
CONECT      C10    4 N5   C17 H101 H102
CONECT      C16    3 C9   C21  C22
CONECT      C17    3 C10  O23  O24
CONECT      C21    3 C16  C28  H21
CONECT      C22    3 C16  C29  H22
CONECT      O23    2 C17  H23
CONECT      O24    1 C17
CONECT      C28    3 C21  C34  H28
CONECT      C29    3 C22  C34  H29
CONECT      C34    3 C28  C29  H34
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 N42
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H3     1 N3
CONECT      H1     1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H34    1 C34
END   
HET    9MQ             79
HETNAM     9MQ {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmeth
HETNAM   2 9MQ yl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propiony
HETNAM   3 9MQ l]-amino}-acetic acid
FORMUL      9MQ    C30 H36 N6 O6 S1

RESIDUE   9MR     44
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C3A
CONECT      C3A    4 O1   C4A  C2A  H3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C5M    4 C4A  N5A H5M1 H5M2
CONECT      N5A    3 C5M  C1A HN5A
CONECT      C1A    4 N5A  C2A H1A1 H1A2
CONECT      C2A    4 C3A  C1A  C6A  H2A
CONECT      C6A    4 C2A  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     HN5A    1 N5A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
END   
HET    9MR             44
HETSYN     9MR CELLOBIOSE-LIKE ISOFAGOMINE; (3R,4R,5R)-3-hydroxy-5-(hy
HETSYN   2 9MR droxymethyl)piperidin-4-yl beta-D-glucoside; (3R,4R,5R)
HETSYN   3 9MR -3-hydroxy-5-(hydroxymethyl)piperidin-4-yl D-glucoside;
HETSYN   4 9MR  (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl g
HETSYN   5 9MR lucoside
HETNAM     9MR (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl be
HETNAM   2 9MR ta-D-glucopyranoside
FORMUL      9MR    C12 H23 N1 O8

RESIDUE   9MS     71
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   C1   H1
CONECT      C10    4 N8   C11  C27  H2
CONECT      C15    4 C27  C23  H3   H4
CONECT      C17    4 C16  C19  H5   H6
CONECT      C20    4 C21  C19  H7   H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  N13  C16  H11
CONECT      C24    4 C23  C25  H12  H13
CONECT      C26    4 C27  C25  H14  H15
CONECT      C28    3 C14  C31  H16
CONECT      C1     3 C6   C2   H17
CONECT      C2     3 C1   C3   F18
CONECT      C3     3 C4   C2   H18
CONECT      N7     2 C5   C9
CONECT      C9     3 N7   N8   C33
CONECT      N8     3 C4   C10  C9
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C22  C11  H19
CONECT      C16    4 C17  C22  H20  H21
CONECT      C19    4 C17  C20  H22  H23
CONECT      C27    4 C10  C15  C26  H24
CONECT      C23    4 C15  C24  H25  H26
CONECT      C25    4 C24  C26  H27  H28
CONECT      C33    4 C9   O30  H29  H30
CONECT      O30    2 C33  C14
CONECT      C14    3 C28  O30  C29
CONECT      C31    3 C28  C34  H31
CONECT      C34    3 C31  C32 CL35
CONECT      C32    3 C34  C29  H32
CONECT      C29    3 C14  C32  C36
CONECT      C36    4 C29  H33  H34  H35
CONECT     CL35    1 C34
CONECT      F18    1 C2
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 N13
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C27
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C36
END   
HET    9MS             71
HETNAM     9MS (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1
HETNAM   2 9MS H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
FORMUL      9MS    C29 H35 Cl1 F1 N3 O2

RESIDUE   9MT     44
CONECT      N1     1 C17
CONECT      C17    2 N1   C16
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  S   H151 H152
CONECT      S      2 C15  C14
CONECT      C14    3 S    C13  C4
CONECT      C13    3 C14  C12  C7
CONECT      C12    3 C13  C10  H12
CONECT      C10    3 C12  O    C9
CONECT      O      2 C10  C11
CONECT      C11    4 O   H111 H112 H113
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C13  C8   N
CONECT      N      2 C7   C5
CONECT      C5     3 N    C6   C4
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C4     3 C14  C5   C3
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   C   H11C H12C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    9MT             44
HETNAM     9MT 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPRO
HETNAM   2 9MT PANENITRILE
FORMUL      9MT    C18 H22 N2 O1 S1

RESIDUE   9MU     66
CONECT      N12    3 C15  S11  H12
CONECT      C15    4 N12  C17  C16  H15
CONECT      C17    3 C15  O20  N19
CONECT      O20    1 C17
CONECT      C16    4 C15  C18 H161 H162
CONECT      C18    3 C16  C21  C22
CONECT      C21    3 C18  C24  H21
CONECT      C22    3 C18  C25  H22
CONECT      C24    3 C21  C27  H24
CONECT      C25    3 C22  C27  H25
CONECT      C27    3 C24  C25  H27
CONECT      S11    4 N12  O14  O13  C7
CONECT      O14    1 S11
CONECT      O13    1 S11
CONECT      C3     3 C7   C1   H3
CONECT      C7     3 S11  C3   C9
CONECT      C9     3 C7   C5   H9
CONECT      C5     3 C9   C2   H5
CONECT      C6     3 C10  C2   H6
CONECT      C10    3 C6   C8   H10
CONECT      C8     3 C10  C4   H8
CONECT      C4     3 C8   C1   H4
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C5   C6   C1
CONECT      N19    3 C17  C23  H19
CONECT      C23    4 N19  C26 H231 H232
CONECT      C26    4 C23  C28  C29  H26
CONECT      C28    4 C26  N30 H281 H282
CONECT      C29    4 C26  C31 H291 H292
CONECT      N30    3 C28  C32  C33
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 N30  C31 H321 H322
CONECT      C33    3 N30  N34  N35
CONECT      N34    3 C33 H341 H342
CONECT      N35    2 C33  H35
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 N35
END   
HET    9MU             66
HETNAM     9MU (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAP
HETNAM   2 9MU HTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
FORMUL      9MU    C26 H31 N5 O3 S1

RESIDUE   9MV     55
CONECT      C4     4 C5   C10  C3   C9
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C5   N2   C16
CONECT      C7     3 C22  S1   S11
CONECT      C10    4 C4   C20  H1   H2
CONECT      C13    4 C29  N2   H3   H4
CONECT      C20    4 C10  N8   H5   H6
CONECT      C21    3 C26  C12  C27
CONECT      C22    3 C7   C25  H7
CONECT      C26    3 C21  C32  H8
CONECT      C28    3 C18 BR34  C30
CONECT      O31    1 C12
CONECT      C12    3 C21  O31  O24
CONECT      O24    2 C12  H9
CONECT      C32    3 C26  C29  H10
CONECT      C29    3 C13  C32  C33
CONECT      N2     3 C6   C13  C3
CONECT      C3     3 C4   N2   O17
CONECT      O17    1 C3
CONECT      N8     3 C20  C19  S1
CONECT      C19    4 N8   C9   H11  H12
CONECT      C9     4 C4   C19  H13  H14
CONECT      S1     4 C7   N8   O14  O15
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C25    3 C22  C23  H15
CONECT      C23    3 C25  S11  H16
CONECT      S11    2 C7   C23
CONECT      C18    3 C5   C28  H17
CONECT     BR34    1 C28
CONECT      C30    3 C28  C16  H18
CONECT      C16    3 C6   C30  H19
CONECT      C33    3 C29  C27  H20
CONECT      C27    3 C21  C33  H21
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 O24
CONECT      H10    1 C32
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C25
CONECT      H16    1 C23
CONECT      H17    1 C18
CONECT      H18    1 C30
CONECT      H19    1 C16
CONECT      H20    1 C33
CONECT      H21    1 C27
END   
HET    9MV             55
HETNAM     9MV 4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[ind
HETNAM   2 9MV ole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
FORMUL      9MV    C24 H21 Br1 N2 O5 S2

RESIDUE   9MW    113
CONECT      CAB    3 CAO HAB1 HAB2
CONECT      CAO    3 CAB  CBD HAO1
CONECT      CBD    4 CAO  CBS HBD1 HBD2
CONECT      CBS    3 CBD  CAT  CAU
CONECT      CAT    3 CBS  CAV  HAT
CONECT      CAV    3 CAT  CBU  HAV
CONECT      CAU    3 CBS  CAW  HAU
CONECT      CAW    3 CAU  CBU  HAW
CONECT      CBU    3 CAV  CAW  CBH
CONECT      CBH    4 CBU  CCC HBH1 HBH2
CONECT      CBR    3 OAL  N    CCC
CONECT      OAL    1 CBR
CONECT      N      3 CBR  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    NBJ
CONECT      O      1 C
CONECT      NBJ    3 C    CBB  HBJ
CONECT      CBB    4 NBJ  CAN HBB1 HBB2
CONECT      CAN    3 CBB  CAA HAN1
CONECT      CAA    3 CAN HAA1 HAA2
CONECT      OAM    2 CCC  HAM
CONECT      CBF    4 CBC  CCC HBF1 HBF2
CONECT      CBC    4 CBF  CBE HBC1 HBC2
CONECT      CBE    4 CBC  NCA HBE1 HBE2
CONECT      NCA    3 CBE  NBM  CBG
CONECT      NBM    3 NCA  CBQ  HBM
CONECT      CBQ    3 NBM  OAK  CBZ
CONECT      CCC    4 CBH  CBR  OAM  CBF
CONECT      OAK    1 CBQ
CONECT      CBZ    4 CBQ  CCB  NBK  HBZ
CONECT      CCB    4 CBZ  CAG  CAH  CAF
CONECT      CAG    4 CCB HAG1 HAG2 HAG3
CONECT      CAH    4 CCB HAH1 HAH2 HAH3
CONECT      CAF    4 CCB HAF1 HAF2 HAF3
CONECT      NBK    3 CBZ  CBO  HBK
CONECT      CBO    3 NBK  OAI  OBN
CONECT      OAI    1 CBO
CONECT      OBN    2 CBO  CAC
CONECT      CAC    4 OBN HAC1 HAC2 HAC3
CONECT      CBG    4 NCA  CBT HBG1 HBG2
CONECT      CBT    3 CBG  CAX  CAY
CONECT      CAX    3 CBT  CAZ  HAX
CONECT      CAZ    3 CAX  CBW  HAZ
CONECT      CAY    3 CBT  CBA  HAY
CONECT      CBA    3 CAY  CBW  HBA
CONECT      CBW    3 CAZ  CBA  CBV
CONECT      CBV    3 CBW  CAR  CAS
CONECT      CAR    3 CBV  CAP  HAR
CONECT      CAP    3 CAR  NBI  HAP
CONECT      NBI    2 CAP  CAQ
CONECT      CAQ    3 NBI  CAS  HAQ
CONECT      CAS    3 CBV  CAQ  HAS
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HBM    1 NBM
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBZ    1 CBZ
CONECT      HBK    1 NBK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT      HAM    1 OAM
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAO1    1 CAO
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HBJ    1 NBJ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HAN1    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
END   
HET    9MW            113
HETNAM     9MW methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-o
HETNAM   2 9MW xo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-
HETNAM   3 9MW (prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzy
HETNAM   4 9MW l]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
FORMUL      9MW    C43 H58 N6 O6

RESIDUE   9MX     79
CONECT      C20    4 C27  N14  H20 H20A
CONECT      C27    4 C20  C32  C33  H27
CONECT      C32    4 C27  N37  H32 H32A
CONECT      C33    4 C27  C38  H33 H33A
CONECT      N37    3 C32  C40  C41
CONECT      C38    4 C33  C40  H38 H38A
CONECT      C40    4 N37  C38  H40 H40A
CONECT      C41    3 N37  N43  N42
CONECT      N43    2 C41 HN43
CONECT      N42    3 C41 HN42 HN4A
CONECT      N3     3 C1   S7   HN3
CONECT      C1     4 N3   C2   C4   H1
CONECT      C2     3 C1   O6   N5
CONECT      O6     1 C2
CONECT      C4     4 C1   C8   H4   H4A
CONECT      C8     3 C4   O15  N14
CONECT      O15    1 C8
CONECT      N14    3 C20  C8  HN14
CONECT      S7     4 N3   O12  O13  C11
CONECT      O12    1 S7
CONECT      O13    1 S7
CONECT      C18    3 C11  C25  H18
CONECT      C11    3 S7   C18  C19
CONECT      C19    3 C11  C26  H19
CONECT      C26    3 C19  C30  H26
CONECT      C35    3 C39  C30  H35
CONECT      C39    3 C35  C36  H39
CONECT      C36    3 C39  C31  H36
CONECT      C31    3 C36  C25  H31
CONECT      C25    3 C18  C31  C30
CONECT      C30    3 C26  C35  C25
CONECT      N5     3 C2   C21  C9
CONECT      C21    4 N5   C28  C17  H21
CONECT      C28    4 C21  C10  H28 H28A
CONECT      C10    4 C28  C16  C29  H10
CONECT      C16    4 C10  C9   H16 H16A
CONECT      C9     4 N5   C16  H9   H9A
CONECT      C17    3 C21  O23  O24
CONECT      O23    1 C17
CONECT      O24    2 C17 HO24
CONECT      C29    4 C10  H29 H29A H29B
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HN43    1 N43
CONECT     HN42    1 N42
CONECT     HN4A    1 N42
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO24    1 O24
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    9MX             79
HETNAM     9MX (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl
HETNAM   2 9MX )-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]
HETNAM   3 9MX -4-methyl-piperidine-2-carboxylic acid
FORMUL      9MX    C28 H38 N6 O6 S1

RESIDUE   9MY     72
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   O14  N11
CONECT      C7     4 N1   C6   C16  H1
CONECT      C8     3 C4   C12  H2
CONECT      C10    3 C5   C13  H3
CONECT      C13    3 C10  F19  C12
CONECT      C15    3 C28  C9   C27
CONECT      C17    4 C22  N11  C23  H4
CONECT      C21    4 C24  O26  C25  H5
CONECT      C22    4 C17  C24  H6   H7
CONECT      C24    4 C21  C22  H8   H9
CONECT      C28    3 C15  C32  H10
CONECT      C31    4 O20  H11  H12  H13
CONECT      O20    2 C31  C9
CONECT      C9     4 C15  O20  C2   H14
CONECT      C2     3 N1   N3   C9
CONECT      F19    1 C13
CONECT      C12    3 C8   C13  F18
CONECT      F18    1 C12
CONECT      C16    4 C7   C29  C30  H15
CONECT      C29    4 C16  C35  H16  H17
CONECT      C35    4 C29  C37  H18  H19
CONECT      C37    4 C35  C34  H20  H21
CONECT      C34    4 C37  C30  H22  H23
CONECT      C30    4 C16  C34  H24  H25
CONECT      O14    1 C6
CONECT      N11    3 C6   C17  H26
CONECT      O26    2 C21  H27
CONECT      C25    4 C21  C23  H28  H29
CONECT      C23    4 C17  C25  H30  H31
CONECT      C27    3 C15  C33  H32
CONECT      C33    3 C27  C36  H33
CONECT      C36    3 C33  C32  H34
CONECT      C32    3 C28  C36  H35
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C9
CONECT      H15    1 C16
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 N11
CONECT      H27    1 O26
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C36
CONECT      H35    1 C32
END   
HET    9MY             72
HETNAM     9MY (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl
HETNAM   2 9MY )methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycycloh
HETNAM   3 9MY exyl)acetamide
FORMUL      9MY    C29 H35 F2 N3 O3

RESIDUE   9MZ     45
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   C1
CONECT      F28    1 C27
CONECT      C27    4 F28  F30  F29  C25
CONECT      F30    1 C27
CONECT      F29    1 C27
CONECT      C25    3 C27  C26  C24
CONECT      C26    3 C25  C21  H26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C26  C22  N18
CONECT      N18    3 C21  C17  H1
CONECT      C17    3 N18  O19  C16
CONECT      O19    1 C17
CONECT      C16    4 C17  C13 H161 H162
CONECT      C13    4 C16  C14  S12  H13
CONECT      C14    3 C13  O20  N15
CONECT      O20    1 C14
CONECT      N15    2 C14  C11
CONECT      C11    3 N15  S12  N10
CONECT      S12    2 C13  C11
CONECT      N10    3 C11  N9   H9
CONECT      N9     2 N10  C8
CONECT      C8     3 C6   N9   H8
CONECT      C3     3 C2   C4   H3
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H1     1 N18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT      H9     1 N10
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      HO1    1 O1
END   
HET    9MZ             45
HETNAM     9MZ 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-o
HETNAM   2 9MZ xo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)
HETNAM   3 9MZ phenyl]acetamide
FORMUL      9MZ    C19 H15 F3 N4 O3 S1

RESIDUE   9N0     60
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C23  H2
CONECT      C6     3 C5   C10  C1
CONECT      C11    3 C10  C12  H3
CONECT      C10    3 C6   C11  C9
CONECT      C1     3 C6   C23  H4
CONECT      C8     3 C7   C9   H5
CONECT      C12    3 C11  C7   H6
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   C20  C7
CONECT      O2     1 S1
CONECT      C20    4 S1   C21  H7   H8
CONECT      C21    4 C20  O3   H9   H10
CONECT      O3     2 C21  H11
CONECT      C7     3 C8   C12  S1
CONECT      C9     3 C10  C8   H12
CONECT      C23    3 C3   C1   C24
CONECT      C24    4 C23  C27  C26  C25
CONECT      C27    4 C24  H13  H14  H15
CONECT      C26    4 C24  H16  H17  H18
CONECT      C25    4 C24  H19  H20  H21
CONECT      C13    4 C4   C22  C14  H22
CONECT      C22    4 C13  C14  H23  H24
CONECT      C14    4 C13  C22  C18  H25
CONECT      C18    3 C14  N1   C17
CONECT      N1     2 C18  C19
CONECT      C19    3 N1   C15  H26
CONECT      C15    3 C19  C16  H27
CONECT      C16    3 C15  C17  H28
CONECT      C17    3 C18  C16  H29
CONECT      H1     1 C5
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C1
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 O3
CONECT      H12    1 C9
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C13
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C14
CONECT      H26    1 C19
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C17
END   
HET    9N0             60
HETNAM     9N0 2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcy
HETNAM   2 9N0 clopropyl]phenyl]phenyl]sulfonylethanol
FORMUL      9N0    C26 H29 N1 O3 S1

RESIDUE   9N1     72
CONECT      N3     2 C8   C1
CONECT      C4     3 C1   C11  C9
CONECT      C5     3 C6   O13  N10
CONECT      C6     4 C5   C14  N2   H1
CONECT      C7     3 C8   N2   C19
CONECT      C8     3 N3   C7   C21
CONECT      C15    3 C16  O20  C12
CONECT      C21    3 C8   C29  H2
CONECT      C22    4 C14  C31  H3   H4
CONECT      C24    4 O17  H5   H6   H7
CONECT      C26    4 C18  C32  H8   H9
CONECT      C28    3 C19  C29  H10
CONECT      O13    1 C5
CONECT      N10    3 C5   C18  H11
CONECT      C18    4 C26  N10  C27  H12
CONECT      C27    4 C18  C33  H13  H14
CONECT      C33    4 C27  C34  H15  H16
CONECT      C34    4 C33  C32  H17  H18
CONECT      C32    4 C26  C34  H19  H20
CONECT      C14    4 C6   C22  C23  H21
CONECT      C23    4 C14  C30  H22  H23
CONECT      C30    4 C23  C35  H24  H25
CONECT      C35    4 C30  C31  H26  H27
CONECT      C31    4 C22  C35  H28  H29
CONECT      N2     3 C6   C7   C1
CONECT      C19    3 C7   C28  H30
CONECT      C29    3 C21  C28  H31
CONECT      C1     3 N3   C4   N2
CONECT      C11    3 C4   C16  H32
CONECT      C16    3 C15  C11  H33
CONECT      O20    2 C15  C25
CONECT      C25    4 O20  H34  H35  H36
CONECT      C12    3 C15  C9   H37
CONECT      C9     3 C4   C12  O17
CONECT      O17    2 C24  C9
CONECT      H1     1 C6
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 N10
CONECT      H12    1 C18
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C14
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C19
CONECT      H31    1 C29
CONECT      H32    1 C11
CONECT      H33    1 C16
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C12
END   
HET    9N1             72
HETNAM     9N1 (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-ben
HETNAM   2 9N1 zimidazol-1-yl]acetamide
FORMUL      9N1    C29 H37 N3 O3

RESIDUE   9N2     31
CONECT      F      1 C12
CONECT      C12    3 F    C11  C13
CONECT      C11    3 C12  C10  H1
CONECT      C10    3 C11  C9   H2
CONECT      C13    3 C12  O1   C14
CONECT      O1     2 C13  H3
CONECT      C14    3 C13  C9   H4
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   O    C7
CONECT      O      1 C8
CONECT      C7     3 C8   C6   N1
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      N1     2 C7   C15
CONECT      C15    3 N1   C4   C16
CONECT      C4     3 C5   C15  C3
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      C16    3 C15  C1   H9
CONECT      C1     3 C2   C16  C
CONECT      C      2 C1   N
CONECT      N      1 C
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 O1
CONECT      H4     1 C14
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C16
END   
HET    9N2             31
HETNAM     9N2 2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-ca
HETNAM   2 9N2 rbonitrile
FORMUL      9N2    C17 H9 F1 N2 O2

RESIDUE   9N3     59
CONECT      C2     3 C3   C1   C22
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C2   C4   H2
CONECT      C6     3 C5   C10  C1
CONECT      C11    3 C10  C12  H3
CONECT      C10    3 C6   C11  C9
CONECT      C1     3 C2   C6   H4
CONECT      C8     3 C7   C9   H5
CONECT      C12    3 C11  C7   H6
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C20  C7
CONECT      O1     1 S1
CONECT      C20    4 S1   C21  H7   H8
CONECT      C21    4 C20  O3   H9   H10
CONECT      O3     2 C21  H11
CONECT      C7     3 C8   C12  S1
CONECT      C9     3 C10  C8   H12
CONECT      C22    4 C2   C25  C24  C23
CONECT      C25    4 C22  H13  H14  H15
CONECT      C24    4 C22  H16  H17  H18
CONECT      C23    4 C22  H19  H20  H21
CONECT      C13    4 C4   C14  H22  H23
CONECT      C14    4 C13  C18  H24  H25
CONECT      C18    3 C14  C17  N1
CONECT      C17    3 C18  C16  H26
CONECT      C16    3 C17  C15  H27
CONECT      N1     2 C18  C19
CONECT      C19    3 N1   C15  H28
CONECT      C15    3 C16  C19  H29
CONECT      H1     1 C5
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C1
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 O3
CONECT      H12    1 C9
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C17
CONECT      H27    1 C16
CONECT      H28    1 C19
CONECT      H29    1 C15
END   
HET    9N3             59
HETNAM     9N3 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phe
HETNAM   2 9N3 nyl]sulfonylethanol
FORMUL      9N3    C25 H29 N1 O3 S1

RESIDUE   9N4     72
CONECT      N3     2 C1   C9
CONECT      C4     3 C12  C11  C1
CONECT      C5     3 C7   O14  N6
CONECT      C7     4 C5   C17  N2   H1
CONECT      C8     3 C21  C9   N2
CONECT      C10    3 C15  N6   C16
CONECT      C13    3 C18  C11  H2
CONECT      C15    3 C10  C26  C28
CONECT      C17    4 C7   C29  C30  H3
CONECT      C21    3 C8   C33  H4
CONECT      C24    3 C26  C25  H5
CONECT      C26    3 C15  C24  H6
CONECT      C28    4 C15  H7   H8   H9
CONECT      C32    4 O22  H10  H11  H12
CONECT      O22    2 C32  C18
CONECT      C18    3 C13  O22  C19
CONECT      C19    3 C18  C12  H13
CONECT      C12    3 C4   C19  H14
CONECT      C11    3 C4   C13  O20
CONECT      O20    2 C11  C31
CONECT      C31    4 O20  H15  H16  H17
CONECT      C1     3 N3   C4   N2
CONECT      C9     3 N3   C8   C23
CONECT      C23    3 C9   C34  H18
CONECT      C34    3 C23  C33  H19
CONECT      C33    3 C21  C34  H20
CONECT      N2     3 C7   C8   C1
CONECT      C29    4 C17  C36  H21  H22
CONECT      C36    4 C29  C37  H23  H24
CONECT      C37    4 C36  C35  H25  H26
CONECT      C35    4 C37  C30  H27  H28
CONECT      C30    4 C17  C35  H29  H30
CONECT      O14    1 C5
CONECT      N6     3 C5   C10  H31
CONECT      C25    3 C24  C16  H32
CONECT      C16    3 C10  C25  C27
CONECT      C27    4 C16  H33  H34  H35
CONECT      H1     1 C7
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C19
CONECT      H14    1 C12
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C23
CONECT      H19    1 C34
CONECT      H20    1 C33
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 N6
CONECT      H32    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C27
END   
HET    9N4             72
HETNAM     9N4 (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimi
HETNAM   2 9N4 dazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
FORMUL      9N4    C31 H35 N3 O3

RESIDUE   9N5     47
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAK
CONECT      CAC    3 CAB  NAD  HAC
CONECT      CAE    3 CAF  CAG  NAD
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  OAM
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      CAK    2 CAB  CAL
CONECT      CAL    2 CAK  HAL
CONECT      CAN    4 CAO  OAM  OAP  HAN
CONECT      CAO    3 CAN  NAS  OAR
CONECT      CAQ    4 OAP  HAQ  HAR  HAS
CONECT      CAT    4 CAU  CAY  CAZ  NAS
CONECT      CAU    3 CAT  NAV  HAU
CONECT      CAX    4 OAW  HAX  HAY  HAZ
CONECT      CAY    4 CAT  HA1  HA2  HA0
CONECT      CAZ    4 CAT  HA3  HA4  HA5
CONECT      NAD    2 CAC  CAE
CONECT      NAS    3 CAO  CAT  HA6
CONECT      NAV    2 CAU  OAW
CONECT      OAM    2 CAI  CAN
CONECT      OAP    2 CAN  CAQ
CONECT      OAR    1 CAO
CONECT      OAW    2 CAX  NAV
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAQ
CONECT      HAS    1 CAQ
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAX
CONECT      HAZ    1 CAX
CONECT      HA1    1 CAY
CONECT      HA2    1 CAY
CONECT      HA0    1 CAY
CONECT      HA3    1 CAZ
CONECT      HA4    1 CAZ
CONECT      HA5    1 CAZ
CONECT      HA6    1 NAS
END   
HET    9N5             47
HETNAM     9N5 (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(
HETNAM   2 9N5 1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide
FORMUL      9N5    C19 H21 N3 O4

RESIDUE   9N7     67
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   N12  O19
CONECT      C7     4 N1   C6   C28  H1
CONECT      C8     3 C4   C13  H2
CONECT      C10    3 C5   C15  H3
CONECT      N12    3 C6   C29  H4
CONECT      C13    3 C8   C15  F32
CONECT      C15    3 C10  C13  F33
CONECT      C20    3 C30  C16  C31
CONECT      C21    3 C22  N11  H5
CONECT      C22    3 C21  S17  H6
CONECT      C24    3 C26  C14  H7
CONECT      C26    3 C24  C18  H8
CONECT      C28    4 C7   C37  C38  H9
CONECT      C2     3 N1   N3   C14
CONECT      F33    1 C15
CONECT      F32    1 C13
CONECT      C14    3 C24  C2   C25
CONECT      C18    3 C26  C9   C27
CONECT      C9     3 C18  N11  S17
CONECT      N11    2 C21  C9
CONECT      S17    2 C22  C9
CONECT      C27    3 C18  C25  H10
CONECT      C25    3 C14  C27  H11
CONECT      O19    1 C6
CONECT      C29    3 N12  C35  C36
CONECT      C35    3 C29  C30  H12
CONECT      C30    3 C20  C35  H13
CONECT      C16    3 C20  O23  O34
CONECT      O23    2 C16  H14
CONECT      O34    1 C16
CONECT      C31    3 C20  C36  H15
CONECT      C36    3 C29  C31  H16
CONECT      C37    4 C28  C40  H17  H18
CONECT      C40    4 C37  C41  H19  H20
CONECT      C41    4 C40  C39  H21  H22
CONECT      C39    4 C41  C38  H23  H24
CONECT      C38    4 C28  C39  H25  H26
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 N12
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C25
CONECT      H12    1 C35
CONECT      H13    1 C30
CONECT      H14    1 O23
CONECT      H15    1 C31
CONECT      H16    1 C36
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C41
CONECT      H22    1 C41
CONECT      H23    1 C39
CONECT      H24    1 C39
CONECT      H25    1 C38
CONECT      H26    1 C38
END   
HET    9N7             67
HETNAM     9N7 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol
HETNAM   2 9N7 -2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic
HETNAM   3 9N7  acid
FORMUL      9N7    C31 H26 F2 N4 O3 S1

RESIDUE   9N8     35
CONECT      C1     3 C2   C    H
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   F
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   C7   O1
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   N    H3
CONECT      C11    3 C12  C15  N1
CONECT      C12    3 C11  C13  H6
CONECT      C15    3 C11  N2   H9
CONECT      C16    3 C7   C9   H10
CONECT      O1     1 C6
CONECT      F      1 C4
CONECT      C      3 C1   C5   BR
CONECT      BR     1 C
CONECT      C9     3 C16  N    C10
CONECT      N      3 C8   C9   H4
CONECT      C10    3 C9   O    N1
CONECT      O      1 C10
CONECT      N1     3 C11  C10  H5
CONECT      N2     2 C15  C14
CONECT      C14    3 N2   C13  H8
CONECT      C13    3 C12  C14  H7
CONECT      H      1 C1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H6     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H4     1 N
CONECT      H5     1 N1
CONECT      H8     1 C14
CONECT      H7     1 C13
END   
HET    9N8             35
HETNAM     9N8 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-
HETNAM   2 9N8 3-yl-1~{H}-pyrrole-2-carboxamide
FORMUL      9N8    C17 H11 Br1 F1 N3 O2

RESIDUE   9N9     66
CONECT      C8     3 C9   C13  C7
CONECT      C5     3 C6   C4   C
CONECT      C6     3 C5   C7   H2
CONECT      C2     3 C3   C21  C1
CONECT      C4     4 C5   C3   H3   H1
CONECT      O2     1 C20
CONECT      C20    3 O2   C22  C18
CONECT      C22    2 C20  C23
CONECT      C23    2 C22  C24
CONECT      C24    3 C23  C25  H4
CONECT      C25    3 C24  C26  H5
CONECT      C26    4 C25  H6   H7   H8
CONECT      C18    4 C20  C19  C16  H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      C16    4 C18  C15  C10  H13
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C15  C9   H16  H17
CONECT      C9     4 C8   C14  C10  H18
CONECT      C10    4 C16  C9   C17  C11
CONECT      C17    4 C10  H19  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C8   C12  H26  H27
CONECT      C7     3 C8   C6   H28
CONECT      C      4 C5   C1   H29  H30
CONECT      C3     4 C2   C4   O    H31
CONECT      O      2 C3   H32
CONECT      C21    3 C2   H33  H34
CONECT      C1     4 C2   C    O1   H35
CONECT      O1     2 C1   H36
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C9
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C7
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 C3
CONECT      H32    1 O
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C1
CONECT      H36    1 O1
CONECT      H1     1 C4
END   
HET    9N9             66
HETNAM     9N9 (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-met
HETNAM   2 9N9 hylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2
HETNAM   3 9N9 ,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one
FORMUL      9N9    C27 H36 O3

RESIDUE   9NA     72
CONECT      N3     2 C6   C1
CONECT      C4     3 C6   N2   C11
CONECT      C5     3 C8   C1   C16
CONECT      C6     3 N3   C4   C12
CONECT      C7     3 C10  O18  N13
CONECT      C8     3 C5   N9   O21
CONECT      C10    4 C7   N2   C19  H1
CONECT      C15    3 C12  C14  F24
CONECT      C17    3 C20  N9   O25
CONECT      C20    3 C17  C16  H2
CONECT      C22    4 C28  N13  C27  H3
CONECT      C26    4 C29  C30  O31  H4
CONECT      C28    4 C22  C30  H5   H6
CONECT      C1     3 N3   C5   N2
CONECT      N2     3 C4   C10  C1
CONECT      C12    3 C6   C15  H7
CONECT      C14    3 C15  C11  F23
CONECT      C11    3 C4   C14  H8
CONECT      F23    1 C14
CONECT      F24    1 C15
CONECT      O18    1 C7
CONECT      N13    3 C7   C22  H9
CONECT      C27    4 C22  C29  H10  H11
CONECT      C29    4 C26  C27  H12  H13
CONECT      C30    4 C26  C28  H14  H15
CONECT      O31    2 C26  H16
CONECT      C19    4 C10  C32  C33  H17
CONECT      C32    4 C19  C36  H18  H19
CONECT      C36    4 C32  C38  H20  H21
CONECT      C38    4 C36  C37  H22  H23
CONECT      C37    4 C38  C33  H24  H25
CONECT      C33    4 C19  C37  H26  H27
CONECT      N9     2 C8   C17
CONECT      C16    3 C5   C20  H28
CONECT      O25    2 C17  C35
CONECT      C35    4 O25  H29  H30  H31
CONECT      O21    2 C8   C34
CONECT      C34    4 O21  H32  H33  H34
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 N13
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 O31
CONECT      H17    1 C19
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C16
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C35
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C34
END   
HET    9NA             72
HETNAM     9NA (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-
HETNAM   2 9NA difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycycloh
HETNAM   3 9NA exyl)acetamide
FORMUL      9NA    C28 H34 F2 N4 O4

RESIDUE   9NB     25
CONECT      SAD    2 CAI  H1
CONECT      CAI    4 SAD  CAL  H2   H3
CONECT      CAL    3 CAI  OAC  NAJ
CONECT      OAC    1 CAL
CONECT      NAJ    3 CAL  CAM  H4
CONECT      CAM    3 NAJ  CAE  CAF
CONECT      CAE    3 CAM  CAG  H5
CONECT      CAG    3 CAE  CAN  H6
CONECT      CAN    3 CAG  CAK  CAH
CONECT      CAK    3 CAN  OAB  CAA
CONECT      OAB    1 CAK
CONECT      CAA    4 CAK  H7   H8   H9
CONECT      CAH    3 CAN  CAF  H10
CONECT      CAF    3 CAM  CAH  H11
CONECT      H1     1 SAD
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H4     1 NAJ
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAH
CONECT      H11    1 CAF
END   
HET    9NB             25
HETNAM     9NB ~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide
FORMUL      9NB    C10 H11 N1 O2 S1

RESIDUE   9ND     58
CONECT      N1     3 C4   C7   C2
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C9
CONECT      C6     3 C7   O14  N10
CONECT      C7     4 N1   C6   C15  H1
CONECT      C8     3 C4   C11  H2
CONECT      C13    3 F19  C9   C11
CONECT      C15    4 C7   C26  C25  H3
CONECT      C17    3 C22  C12  H4
CONECT      C20    3 C28  N10  C27
CONECT      C21    3 C22  C23 CL24
CONECT      C22    3 C17  C21  H5
CONECT      C26    4 C15  C30  H6   H7
CONECT      C28    3 C20  C32  H8
CONECT      F19    1 C13
CONECT      C9     3 C5   C13  H9
CONECT      C2     3 N1   N3   C12
CONECT      C12    3 C17  C2   C16
CONECT      C16    3 C12  C23  H10
CONECT      C23    3 C21  C16  H11
CONECT     CL24    1 C21
CONECT      C25    4 C15  C29  H12  H13
CONECT      C29    4 C25  C33  H14  H15
CONECT      C33    4 C29  C30  H16  H17
CONECT      C30    4 C26  C33  H18  H19
CONECT      O14    1 C6
CONECT      N10    3 C6   C20  H20
CONECT      C27    3 C20  C31  H21
CONECT      C31    3 C27  C34  H22
CONECT      C34    3 C31  C32  H23
CONECT      C32    3 C28  C34  H24
CONECT      C11    3 C8   C13  F18
CONECT      F18    1 C11
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C9
CONECT      H10    1 C16
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 N10
CONECT      H21    1 C27
CONECT      H22    1 C31
CONECT      H23    1 C34
CONECT      H24    1 C32
END   
HET    9ND             58
HETNAM     9ND (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol
HETNAM   2 9ND -1-yl]-2-cyclohexyl-N-phenylacetamide
FORMUL      9ND    C27 H24 Cl1 F2 N3 O1

RESIDUE   9NE     46
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N1
CONECT      N1     3 C10  C11  C12
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE2    1 OE2
END   
HET    9NE             46
HETNAM     9NE DANSYL-L-GLUTAMATE
FORMUL      9NE    C17 H20 N2 O6 S1

RESIDUE   9NF     50
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 C10  C11  C12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HXT    1 OXT
END   
HET    9NF             50
HETNAM     9NF DANSYL-L-PHENYLALANINE
FORMUL      9NF    C21 H22 N2 O4 S1

RESIDUE   9NG     59
CONECT      C4     4 C5   C3   C14  H1
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C5   C20  N2
CONECT      C7     3 C26  S1   S16
CONECT      C15    4 C24  H2   H3   H4
CONECT      C17    4 N2   C32  H5   H6
CONECT      C20    3 C6   C33  H7
CONECT      C21    3 C30  C29  C12
CONECT      C24    4 C15  N9   H8   H9
CONECT      C26    3 C7   C28  H10
CONECT      C28    3 C26  C27  H11
CONECT     BR36    1 C31
CONECT      C31    3BR36  C33  C23
CONECT      C33    3 C20  C31  H12
CONECT      N2     3 C6   C17  C3
CONECT      C32    3 C17  C34  C35
CONECT      C34    3 C32  C30  H13
CONECT      C30    3 C21  C34  H14
CONECT      C29    3 C21  C35  H15
CONECT      C35    3 C32  C29  H16
CONECT      C12    3 C21  N11  N13
CONECT      N11    3 C12  N8   H17
CONECT      N8     2 N11  N10
CONECT      N10    2 N8   N13
CONECT      N13    2 C12  N10
CONECT      C3     3 C4   N2   O22
CONECT      O22    1 C3
CONECT      N9     3 C24  C25  S1
CONECT      C25    4 N9   C14  H18  H19
CONECT      C14    4 C4   C25  H20  H21
CONECT      S1     4 C7   N9   O18  O19
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      C27    3 C28  S16  H22
CONECT      S16    2 C7   C27
CONECT      C23    3 C5   C31  H23
CONECT      H1     1 C4
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C33
CONECT      H13    1 C34
CONECT      H14    1 C30
CONECT      H15    1 C29
CONECT      H16    1 C35
CONECT      H17    1 N11
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C27
CONECT      H23    1 C23
END   
HET    9NG             59
HETNAM     9NG N-{2-[(3R)-5-bromo-2-oxo-1-{[4-(1H-tetrazol-5-yl)phenyl
HETNAM   2 9NG ]methyl}-2,3-dihydro-1H-indol-3-yl]ethyl}-N-ethylthioph
HETNAM   3 9NG ene-2-sulfonamide
FORMUL      9NG    C24 H23 Br1 N6 O3 S2

RESIDUE   9NH     74
CONECT      C1     4 N2   C6   H11  H12
CONECT      C2     3 C28  C29  H21
CONECT      C3     4 N2   C4   H31  H32
CONECT      N6     3 C13  C27 H61N
CONECT      C7     3 C8   C26  H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C26  F4
CONECT      C12    3 C13  C24 H121
CONECT      C13    3 N6   C12  C15
CONECT      C14    4 C10  F1   F3   F2
CONECT      C15    3 C13  C16  C22
CONECT      C16    4 C15 H161 H162 H163
CONECT      C19    3 C18  N4   O3
CONECT      C20    3 N1   N4   N7
CONECT      C21    4 O3  H211 H212 H213
CONECT      C22    3 C15  C23 H221
CONECT      C24    3 C12  C23  C25
CONECT      C27    3 N6   C18  O1
CONECT      C30    3 C29  C5  H301
CONECT      C31    3 N7   C28  C5
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  N3   O2
CONECT      N3     3 C25  C26 H31N
CONECT      C26    3 C7   C11  N3
CONECT      F1     1 C14
CONECT      F3     1 C14
CONECT      F2     1 C14
CONECT      N1     2 C20  C17
CONECT      C17    3 N1   C18 H171
CONECT      C18    3 C19  C27  C17
CONECT      N4     2 C19  C20
CONECT      N7     3 C20  C31 H71N
CONECT      F4     1 C11
CONECT      O1     1 C27
CONECT      O2     1 C25
CONECT      O3     2 C19  C21
CONECT      C28    3 C2   C31 H281
CONECT      C29    3 C2   C30  N5
CONECT      C5     3 C30  C31  H51
CONECT      N2     3 C1   C3  H21N
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C29  C4   C6
CONECT      C6     4 C1   N5   H61  H62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H61N    1 N6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H301    1 C30
CONECT     H231    1 C23
CONECT     H31N    1 N3
CONECT     H171    1 C17
CONECT     H71N    1 N7
CONECT     H281    1 C28
CONECT      H51    1 C5
CONECT     H21N    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    9NH             74
HETNAM     9NH N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbon
HETNAM   2 9NH yl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylpheny
HETNAM   3 9NH l)amino]pyrimidine-5-carboxamide
FORMUL      9NH    C31 H29 F4 N7 O3

RESIDUE   9NI     26
CONECT      C4     3 C3   C5   H1
CONECT      C6     3 C5   C7   C9
CONECT      C1     4 C3   C2   C    H2
CONECT      C3     3 C4   C1   C8
CONECT      C2     4 C1   H3   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C8     4 C3   C7   H8   H9
CONECT      C7     3 C6   C8   H10
CONECT      C9     4 C6   H11  H12  H13
CONECT      C      4 C1   H14  H15  H16
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    9NI             26
HETNAM     9NI 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
FORMUL      9NI    C10 H16

RESIDUE   9NJ     74
CONECT      N3     2 C5   C1
CONECT      C4     3 C8   C13  C1
CONECT      C5     3 N3   C7   C14
CONECT      C6     3 C10  O17  N11
CONECT      C7     3 C5   C16  N2
CONECT      C8     3 C4   O25  N9
CONECT      C10    4 C6   C20  N2   H1
CONECT      C13    3 C4   C24  H2
CONECT      C15    3 C24  O32  N9
CONECT      C20    4 C10  C33  C34  H3
CONECT      C21    3 C14  F29  C27
CONECT      C22    4 C18  C31  H4   H5
CONECT      C24    3 C13  C15  H6
CONECT      C26    4 N11  C30  C31  H7
CONECT      C36    4 O32  H8   H9   H10
CONECT      O32    2 C15  C36
CONECT      O25    2 C8   C35
CONECT      C35    4 O25  H11  H12  H13
CONECT      N9     2 C8   C15
CONECT      C1     3 N3   C4   N2
CONECT      C14    3 C5   C21  H14
CONECT      F29    1 C21
CONECT      C27    3 C21  C16  H15
CONECT      C16    3 C7   C27  H16
CONECT      N2     3 C7   C10  C1
CONECT      C33    4 C20  C38  H17  H18
CONECT      C38    4 C33  C39  H19  H20
CONECT      C39    4 C38  C37  H21  H22
CONECT      C37    4 C39  C34  H23  H24
CONECT      C34    4 C20  C37  H25  H26
CONECT      O17    1 C6
CONECT      N11    3 C6   C26  H27
CONECT      C30    4 C26  C23  H28  H29
CONECT      C23    4 C30  C18  H30  H31
CONECT      C18    4 C22  C23  C12  H32
CONECT      C31    4 C22  C26  H33  H34
CONECT      C12    3 C18  O19  O28
CONECT      O19    1 C12
CONECT      O28    2 C12  H35
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C35
CONECT      H14    1 C14
CONECT      H15    1 C27
CONECT      H16    1 C16
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 N11
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C18
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 O28
END   
HET    9NJ             74
HETNAM     9NJ trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-
HETNAM   2 9NJ 3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cycloh
HETNAM   3 9NJ exane-1-carboxylic acid
FORMUL      9NJ    C29 H35 F1 N4 O5

RESIDUE   9NK     42
CONECT      C10    3 C01  C09  H1
CONECT      C11    4 C12  C15  H2   H3
CONECT      C12    4 C11  C13  H4   H5
CONECT      C13    4 C12  N01  H6   H7
CONECT      C14    4 C15  C16  N01  H8
CONECT      C15    4 C11  C14  H9   H10
CONECT      C16    3 C14  O02  O03
CONECT      C01    3 C10  C02  C06
CONECT      C02    4 C01  C03  H11  H12
CONECT      C03    4 C02  C04  C05  H13
CONECT      C04    4 C03  S01  H14  H15
CONECT      C05    3 C03  N01  O01
CONECT      C06    3 C01  C07  H16
CONECT      C07    3 C06  C08  H17
CONECT      C08    3 C07  C09  H18
CONECT      C09    3 C10  C08  H19
CONECT      N01    3 C13  C14  C05
CONECT      O01    1 C05
CONECT      O02    2 C16  H20
CONECT      O03    1 C16
CONECT      S01    2 C04  H21
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 O02
CONECT      H21    1 S01
END   
HET    9NK             42
HETNAM     9NK (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoy
HETNAM   2 9NK l]piperidine-2-carboxylic acid
FORMUL      9NK    C16 H21 N1 O3 S1

RESIDUE   9NL     22
CONECT      OAM    2 CAI  H1
CONECT      CAI    3 OAM  OAN  CAH
CONECT      OAN    1 CAI
CONECT      CAH    4 CAI  OAJ  CAG  H2
CONECT      OAJ    2 CAH  H3
CONECT      CAG    4 CAH  FAK  FAL  CAE
CONECT      FAK    1 CAG
CONECT      FAL    1 CAG
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H4
CONECT      CAC    3 CAD  CAB  H5
CONECT      CAB    3 CAC  CAA  H6
CONECT      CAA    3 CAB  CAF  H7
CONECT      CAF    3 CAE  CAA  H8
CONECT      H1     1 OAM
CONECT      H2     1 CAH
CONECT      H3     1 OAJ
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAB
CONECT      H7     1 CAA
CONECT      H8     1 CAF
END   
HET    9NL             22
HETNAM     9NL (2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
FORMUL      9NL    C9 H8 F2 O3

RESIDUE   9NM     56
CONECT      C4     4 C8   C1   H1   H2
CONECT      C5     3 N2   O10  N9
CONECT      C6     3 C11  O12  N2
CONECT      C7     4 C13  C3   H3   H4
CONECT      C8     4 C4   C13  H5   H6
CONECT      C13    4 C7   C8   H7   H8
CONECT      C15    3 C18  C11  H9
CONECT      C17    4 C20  C14  H10  H11
CONECT      C20    4 C17  C23  H12  H13
CONECT      C21    3 C24  C18  H14
CONECT      C22    3 C18  C25  H15
CONECT      C24    3 C21  C26  H16
CONECT      C26    3 C24  F27  C25
CONECT      F27    1 C26
CONECT      C18    3 C15  C21  C22
CONECT      C11    3 C6   C15  H17
CONECT      O12    1 C6
CONECT      N2     3 C5   C6   C1
CONECT      C1     4 C4   N2   C3   H18
CONECT      C3     4 C7   C1   H19  H20
CONECT      O10    1 C5
CONECT      N9     3 C5   C14  H21
CONECT      C14    4 C17  N9   C16  H22
CONECT      C16    4 C14  C19  H23  H24
CONECT      C19    4 C16  C23  H25  H26
CONECT      C23    4 C20  C19  H27  H28
CONECT      C25    3 C22  C26  H29
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C11
CONECT      H18    1 C1
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 N9
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
END   
HET    9NM             56
HETNAM     9NM (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluoroph
HETNAM   2 9NM enyl)prop-2-enamide
FORMUL      9NM    C22 H29 F1 N2 O2

RESIDUE   9NN     18
CONECT      C02    4 C03  N01  H1   H2
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  N06  H4
CONECT      C07    3 C08  N06  N09
CONECT      C08    3 C03  C07  H5
CONECT      N01    3 C02  H6   H7
CONECT      N06    2 C05  C07
CONECT      N09    3 C07  H9   H10
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C08
CONECT      H6     1 N01
CONECT      H7     1 N01
CONECT      H9     1 N09
CONECT      H10    1 N09
END   
HET    9NN             18
HETNAM     9NN 4-(aminomethyl)pyridin-2-amine
FORMUL      9NN    C6 H9 N3

RESIDUE   9NO     23
CONECT      OAA    1 CAL
CONECT      CAL    3 OAA  OAB  CAN
CONECT      OAB    2 CAL  H1
CONECT      CAN    4 CAL  OAC  OAD  CAO
CONECT      OAC    2 CAN  H2
CONECT      OAD    2 CAN  H3
CONECT      CAO    4 CAN  FAE  FAF  CAM
CONECT      FAE    1 CAO
CONECT      FAF    1 CAO
CONECT      CAM    3 CAO  CAJ  CAK
CONECT      CAJ    3 CAM  CAH  H4
CONECT      CAH    3 CAJ  CAG  H5
CONECT      CAG    3 CAH  CAI  H6
CONECT      CAI    3 CAG  CAK  H7
CONECT      CAK    3 CAM  CAI  H8
CONECT      H1     1 OAB
CONECT      H2     1 OAC
CONECT      H3     1 OAD
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CAK
END   
HET    9NO             23
HETNAM     9NO 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
FORMUL      9NO    C9 H8 F2 O4

RESIDUE   9NP     69
CONECT      N3     2 C12  C1
CONECT      C4     3 O16  N13  C9
CONECT      C8     3 C15  N7   N11
CONECT      C10    3 N2   C23  C12
CONECT      C15    3 C8   C20  C19
CONECT      C17    3 C20  C14  H1
CONECT      C20    3 C15  C17  H2
CONECT      C21    4 C26  C9   C25  H3
CONECT      C22    4 C28  N13  C27  H4
CONECT      C24    3 C30  C12  H5
CONECT      C26    4 C21  C31  H6   H7
CONECT      C28    4 C22  C34  H8   H9
CONECT      O16    1 C4
CONECT      N13    3 C4   C22  H10
CONECT      C34    4 C28  C35  H11  H12
CONECT      C35    4 C34  C33  H13  H14
CONECT      C33    4 C35  C27  H15  H16
CONECT      C27    4 C22  C33  H17  H18
CONECT      C9     4 C4   C21  N2   H19
CONECT      C31    4 C26  C36  H20  H21
CONECT      C36    4 C31  C32  H22  H23
CONECT      C32    4 C36  C25  H24  H25
CONECT      C25    4 C21  C32  H26  H27
CONECT      N2     3 C10  C9   C1
CONECT      C23    3 C10  C29  H28
CONECT      C29    3 C23  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C12    3 N3   C10  C24
CONECT      C1     3 N3   N2   C14
CONECT      C14    3 C17  C1   C18
CONECT      C18    3 C14  C19  H31
CONECT      C19    3 C15  C18  H32
CONECT      N7     3 C8   N5   H33
CONECT      N5     2 N7   N6
CONECT      N6     2 N5   N11
CONECT      N11    2 C8   N6
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 N13
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C9
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C18
CONECT      H32    1 C19
CONECT      H33    1 N7
END   
HET    9NP             69
HETNAM     9NP (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]
HETNAM   2 9NP -1H-benzimidazol-1-yl}acetamide
FORMUL      9NP    C28 H33 N7 O1

RESIDUE   9NQ     57
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     3 C1   N    O
CONECT      C3     4 C4   N    H3   H4
CONECT      O1     2 C16  C17
CONECT      C11    4 N4   C10  H5   H6
CONECT      C12    4 C13  N4   H7   H8
CONECT      C13    3 C12  C9   C7
CONECT      C14    3 C15  C19  N4
CONECT      C15    3 C14  N5   H9
CONECT      C16    3 O1   C18  N5
CONECT      C17    4 O1   H10  H11  H12
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 C14  C18  H13
CONECT      C20    4 C18  F2   F    F1
CONECT      F2     1 C20
CONECT      F      1 C20
CONECT      F1     1 C20
CONECT      N5     2 C15  C16
CONECT      N4     3 C11  C12  C14
CONECT      C10    4 C11  C9   H14  H15
CONECT      C9     3 C13  C10  N3
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   N2   H16
CONECT      N2     2 C8   C7
CONECT      C7     3 C13  N2   N1
CONECT      N1     3 C7   C5   H17
CONECT      C5     4 N1   C4   C6   H18
CONECT      C4     4 C3   C5   H19  H20
CONECT      C6     4 C5   N    H21  H22
CONECT      N      3 C2   C3   C6
CONECT      O      1 C2
CONECT      C      4 C1   H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C8
CONECT      H17    1 N1
CONECT      H18    1 C5
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    9NQ             57
HETNAM     9NQ Leniolisib
FORMUL      9NQ    C21 H25 F3 N6 O2

RESIDUE   9NR     53
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 C10  C11  C12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HE     1 NE
END   
HET    9NR             53
HETNAM     9NR DANSYL-L-ARGININE
FORMUL      9NR    C18 H25 N5 O4 S1

RESIDUE   9NS     69
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C8   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C12  H5
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   C14  H7
CONECT      C8     3 C3   C16  H8
CONECT      C9     3 C3   O37  H9
CONECT      C10    3 C4   C12  C19
CONECT      C11    3 C13  C15  C20
CONECT      C12    3 C5   C10  C24
CONECT      C13    3 C6   C11  C25
CONECT      C14    3 C7   C15  O39
CONECT      C15    3 C11  C14  O38
CONECT      C16    3 C8   C26  O37
CONECT      C17    3 C18 H171 H172
CONECT      C18    3 C17  C27  H18
CONECT      C19    3 C10  N30  O34
CONECT      C20    3 C11  O32  O35
CONECT      C21    3 C28  O33  O36
CONECT      C22    4 C23  O38 H221 H222
CONECT      C23    4 C22  C29  O39  H23
CONECT      C24    4 C12  N31 H241 H242
CONECT      C25    4 C13  N31 H251 H252
CONECT      C26    4 C16  N30 H261 H262
CONECT      C27    4 C18  N31 H271 H272
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    4 C23  C28 H291 H292
CONECT      N30    3 C19  C26  H30
CONECT      N31    3 C24  C25  C27
CONECT      O32    2 C20  H32
CONECT      O33    2 C21  H33
CONECT      O34    1 C19
CONECT      O35    1 C20
CONECT      O36    1 C21
CONECT      O37    2 C9   C16
CONECT      O38    2 C15  C22
CONECT      O39    2 C14  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 N30
CONECT      H32    1 O32
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H33    1 O33
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    9NS             69
HETNAM     9NS (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-pr
HETNAM   2 9NS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d
HETNAM   3 9NS ihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      9NS    C29 H30 N2 O8

RESIDUE   9NT     38
CONECT      C3     4 N4   H3   H1   C1
CONECT      N4     4 C3   C7   C6   HN4
CONECT      C7     4 N4   C8   H7A  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O17
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C13  C18
CONECT      C18    4 O17  O19 H18A  H18
CONECT      O19    2 C14  C18
CONECT      H3     1 C3
CONECT      H1     1 C3
CONECT      H7A    1 C7
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H4     1 C15
CONECT      H16    1 C16
CONECT     H18A    1 C18
CONECT      H18    1 C18
CONECT      C1     4 C3   C2   H2   H5
CONECT      C2     4 C1   C4   H6   H8
CONECT      C4     4 C2   C6   H9   H10
CONECT      C6     4 N4   C4   H11  H13
CONECT      H2     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H13    1 C6
CONECT      HN4    1 N4
END   
HET    9NT             38
HETNAM     9NT ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-etha
HETNAM   2 9NT namide
FORMUL      9NT    C14 H19 N2 O3 1+

RESIDUE   9NU     83
CONECT      O3     1 C17
CONECT      C17    3 O3   C18  N3
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C24  C20
CONECT      C24    4 C21  N4  H241 H242
CONECT      N4     3 C24  N5   C25
CONECT      N5     2 N4   C27
CONECT      C27    3 N5   C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 N4   C26  H25
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      N3     3 C17  C2   H3
CONECT      C2     4 N3   C1   C3   H2
CONECT      C1     4 C2   O4   C    H1
CONECT      O4     2 C1   C28
CONECT      C28    4 O4   C31  C30  C29
CONECT      C31    4 C28 H311 H312 H313
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C3     3 C2   O    N
CONECT      O      1 C3
CONECT      N      3 C3   C4   H
CONECT      C4     4 N    C7   C5   H4
CONECT      C7     4 C4   N1  H71C H72C
CONECT      N1     3 C7   C6   C8
CONECT      C6     4 N1   C15  C5   H6
CONECT      C15    3 C6   N2   O2
CONECT      N2     3 C15  C16  HA
CONECT      C16    4 N2  H161 H162 H163
CONECT      O2     1 C15
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C8     3 N1   O1   C9
CONECT      O1     1 C8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H3     1 N3
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H      1 N
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H6     1 C6
CONECT      HA     1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    9NU             83
HETNAM     9NU (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)ox
HETNAM   2 9NU y]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butan
HETNAM   3 9NU oyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
FORMUL      9NU    C32 H40 N6 O5

RESIDUE   9NV     46
CONECT      N      3 CA   S8   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG  HD1C HD2C HD3C
CONECT      OXT    2 C    HXT
CONECT      S8     4 N    O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N21
CONECT      N21    3 C20  C23  C22
CONECT      C23    4 N21 H231 H232 H233
CONECT      C22    4 N21 H221 H222 H223
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HD3C    1 CD
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HXT    1 OXT
END   
HET    9NV             46
HETNAM     9NV DANSYL-L-NORVALINE
FORMUL      9NV    C17 H22 N2 O4 S1

RESIDUE   9NW     47
CONECT      C10    3 C09  N13  C14
CONECT      N12    3 N11  N13  H1
CONECT      C20    3 C24  C19 CL25
CONECT      C21    3 C22  C19  H2
CONECT      C22    3 C21  C23 CL26
CONECT      C24    3 C20  C23  H3
CONECT      C01    4 C02  C06 H012 H011
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  C06  N07 H051
CONECT      C06    4 C01  C05 H062 H061
CONECT      N07    3 C05  C08  H4
CONECT      C08    4 N07  C09  H6   H7
CONECT      C09    3 C10  C08  N11
CONECT      N11    2 N12  C09
CONECT      N13    2 C10  N12
CONECT      C14    4 C10  N15  H8   H9
CONECT      N15    3 C14  S16  H10
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 C20  C21  S16
CONECT      C23    3 C22  C24  H11
CONECT     CL25    1 C20
CONECT     CL26    1 C22
CONECT      H1     1 N12
CONECT      H2     1 C21
CONECT      H3     1 C24
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT      H4     1 N07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 N15
CONECT      H11    1 C23
END   
HET    9NW             47
HETNAM     9NW 2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2
HETNAM   2 9NW ~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
FORMUL      9NW    C16 H21 Cl2 N5 O2 S1

RESIDUE   9NX     40
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   BR9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   O8
CONECT      C10    4 O8   H4   H5   H6
CONECT      C11    3 C4   N12  H7
CONECT      C14    3 N14  N15  S19
CONECT      BR9    1 C3
CONECT      O8     2 C6   C10
CONECT      O7     2 C1   H2
CONECT      N12    2 C11  N14
CONECT      N14    3 C14  N12  C17
CONECT      C17    3 N14  N16  C18
CONECT      N16    2 C17  N15
CONECT      N15    2 C14  N16
CONECT      S19    2 C14  C20
CONECT      C20    4 S19  H8   H9   H10
CONECT      C18    3 C17  C25  C21
CONECT      C25    3 C18  C24  H11
CONECT      C24    3 C25  C23  H12
CONECT      C23    3 C24  C22  H13
CONECT      C22    3 C23  C21  H14
CONECT      C21    3 C18  C22  H15
CONECT      H1     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H2     1 O7
END   
HET    9NX             40
HETNAM     9NX 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-
HETNAM   2 9NX 1,2,4-triazol-4-yl)iminomethyl]phenol
FORMUL      9NX    C17 H15 Br1 N4 O2 S1

RESIDUE   9O0     12
CONECT      OAE    2 CAG  H1
CONECT      CAG    3 OAE  OAF  CAH
CONECT      OAF    1 CAG
CONECT      CAH    4 CAG  CAD  OAC  H2
CONECT      CAD    4 CAH  FAB  FAI  FAA
CONECT      FAB    1 CAD
CONECT      FAI    1 CAD
CONECT      FAA    1 CAD
CONECT      OAC    2 CAH  H3
CONECT      H1     1 OAE
CONECT      H2     1 CAH
CONECT      H3     1 OAC
END   
HET    9O0             12
HETNAM     9O0 (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
FORMUL      9O0    C3 H3 F3 O3

RESIDUE   9O1     53
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N8   C3   C11
CONECT      C10    3 C12  O9   C11
CONECT      C13    4 C12  H4   H5   H6
CONECT      C15    3 C11  O17  N16
CONECT      C20    3 C22  C24  C19
CONECT      C21    4 C19  H7   H8   H9
CONECT      C22    3 C20  C23  H10
CONECT      C24    3 C20  C25  H11
CONECT      C26    3 C23  C27  C25
CONECT      C28    3 C27  C29  H12
CONECT      C12    4 C10  C13  C14  H13
CONECT      C14    4 C12  H14  H15  H16
CONECT      O9     2 C10  N8
CONECT      N8     2 C7   O9
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   H17
CONECT      C2     3 C3   C1  CL18
CONECT     CL18    1 C2
CONECT      C11    3 C7   C10  C15
CONECT      O17    1 C15
CONECT      N16    3 C15  C19  H18
CONECT      C19    4 C20  C21  N16  H19
CONECT      C23    3 C22  C26  H20
CONECT      C27    3 C26  C28  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C29  C25  H23
CONECT      C25    3 C24  C26  C30
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C28
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C1
CONECT      H18    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C30
END   
HET    9O1             53
HETNAM     9O1 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-
HETNAM   2 9O1 (propan-2-yl)-1,2-oxazole-4-carboxamide
FORMUL      9O1    C25 H23 Cl1 N2 O2

RESIDUE   9O2     56
CONECT      C4     3 C5   N3   CBC
CONECT      C5     3 C4   C6   CAZ
CONECT      C6     3 C5   N1   NAS
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAJ    4 CAH  H1   H2   H3
CONECT      CAH    4 CAJ  CAG  H4   H5
CONECT      CAG    3 CAH  OAI  NAF
CONECT      OAI    1 CAG
CONECT      NAF    3 CAG  CAN  H6
CONECT      CAN    3 NAF  CAO  CAM
CONECT      CAO    3 CAN  CAP  H7
CONECT      CAM    3 CAN  CAL  H8
CONECT      CAL    3 CAM  CAK  H9
CONECT      CAK    3 CAL  CAP  H10
CONECT      CAP    3 CAO  CAK  C2
CONECT      C2     3 N1   N3   CAP
CONECT      CBC    3 C4   CBD  H11
CONECT      CBD    3 CBC  NAQ  CBE
CONECT      NAQ    3 CBD  H12  H13
CONECT      CBE    3 CBD  CAZ  H14
CONECT      CAZ    3 C5   CBE  H15
CONECT      NAS    3 C6   CAU  H16
CONECT      CAU    4 NAS  CAR  H17  H18
CONECT      CAR    4 CAU  CAT  H19  H20
CONECT      CAT    3 CAR  CAA  CAE
CONECT      CAA    3 CAT  CAB  H21
CONECT      CAB    3 CAA  CAC  H22
CONECT      CAC    3 CAB  CAD  H23
CONECT      CAD    3 CAC  CAE  H24
CONECT      CAE    3 CAT  CAD  H25
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 NAF
CONECT      H7     1 CAO
CONECT      H8     1 CAM
CONECT      H9     1 CAL
CONECT      H10    1 CAK
CONECT      H11    1 CBC
CONECT      H12    1 NAQ
CONECT      H13    1 NAQ
CONECT      H14    1 CBE
CONECT      H15    1 CAZ
CONECT      H16    1 NAS
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAA
CONECT      H22    1 CAB
CONECT      H23    1 CAC
CONECT      H24    1 CAD
CONECT      H25    1 CAE
END   
HET    9O2             56
HETNAM     9O2 ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl
HETNAM   2 9O2 ]phenyl]propanamide
FORMUL      9O2    C25 H25 N5 O1

RESIDUE   9O3     13
CONECT      CAA    4 CAH  FAE  FAF  FAG
CONECT      CAB    3 CAH  OAC  OAD
CONECT      CAH    4 CAA  CAB  OAI  OAJ
CONECT      FAE    1 CAA
CONECT      FAF    1 CAA
CONECT      FAG    1 CAA
CONECT      OAC    2 CAB  H1
CONECT      OAD    1 CAB
CONECT      OAI    2 CAH  H2
CONECT      OAJ    2 CAH  H3
CONECT      H1     1 OAC
CONECT      H2     1 OAI
CONECT      H3     1 OAJ
END   
HET    9O3             13
HETNAM     9O3 3,3,3-trifluoro-2,2-dihydroxypropanoic acid
FORMUL      9O3    C3 H3 F3 O4

RESIDUE   9O4     32
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C1'    4 C2'  N9   O4'  H2
CONECT      C2'    4 C1'  C3'  H3   H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4'    4 C3'  O4'  H6   H7
CONECT      C8     3 N7   N9   H8
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H9   H10
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C1'  C8
CONECT      O1P    2 P    H11
CONECT      O2P    1 P
CONECT      O3'    2 C3'  P
CONECT      O4'    2 C1'  C4'
CONECT      P      4 O1P  O2P  O3'  O3P
CONECT      O3P    2 P    H12
CONECT      H1     1 C2
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C4'
CONECT      H8     1 C8
CONECT      H9     1 N6
CONECT      H10    1 N6
xxCONECT      H11    1 O1P
xxCONECT      H12    1 O3P
END   
HET    9O4             32
HETNAM     9O4 (3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen
HETNAM   2 9O4  phosphate
FORMUL      9O4    C9 H12 N5 O5 P1

RESIDUE   9O5     57
CONECT      C4     3 C5   N3   CBC
CONECT      C5     3 C4   C6   CAZ
CONECT      C6     3 C5   N1   NAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAB    4 CAC  H1   H2   H3
CONECT      CAC    3 CAB  OAA  CAD
CONECT      OAA    1 CAC
CONECT      CAD    4 CAC  CAE  H4   H5
CONECT      CAE    4 CAD  CAO  H6   H7
CONECT      CAO    3 CAE  CAP  CAN
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAN    3 CAO  CAM  H9
CONECT      CAM    3 CAN  CAL  H10
CONECT      CAL    3 CAM  CAQ  H11
CONECT      CAQ    3 CAP  CAL  C2
CONECT      C2     3 N1   N3   CAQ
CONECT      CBC    3 C4   CBD  H12
CONECT      CBD    3 CBC  NAU  CBE
CONECT      NAU    3 CBD  H13  H14
CONECT      CBE    3 CBD  CAZ  H15
CONECT      CAZ    3 C5   CBE  H16
CONECT      NAT    3 C6   CAS  H17
CONECT      CAS    4 NAT  CAR  H18  H19
CONECT      CAR    4 CAS  CAK  H20  H21
CONECT      CAK    3 CAR  CAF  CAJ
CONECT      CAF    3 CAK  CAG  H22
CONECT      CAG    3 CAF  CAH  H23
CONECT      CAH    3 CAG  CAI  H24
CONECT      CAI    3 CAH  CAJ  H25
CONECT      CAJ    3 CAK  CAI  H26
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAP
CONECT      H9     1 CAN
CONECT      H10    1 CAM
CONECT      H11    1 CAL
CONECT      H12    1 CBC
CONECT      H13    1 NAU
CONECT      H14    1 NAU
CONECT      H15    1 CBE
CONECT      H16    1 CAZ
CONECT      H17    1 NAT
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAF
CONECT      H23    1 CAG
CONECT      H24    1 CAH
CONECT      H25    1 CAI
CONECT      H26    1 CAJ
END   
HET    9O5             57
HETNAM     9O5 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]ph
HETNAM   2 9O5 enyl]butan-2-one
FORMUL      9O5    C26 H26 N4 O1

RESIDUE   9O6     22
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  H5
CONECT      CAG    4 CAE  CAH  FAK  H6
CONECT      CAH    4 CAG  CAI  OAJ  H7
CONECT      CAI    3 CAH  OAL  OAM
CONECT      FAK    1 CAG
CONECT      OAJ    2 CAH  H8
CONECT      OAL    1 CAI
CONECT      OAM    2 CAI  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 OAJ
CONECT      H9     1 OAM
END   
HET    9O6             22
HETNAM     9O6 (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
FORMUL      9O6    C9 H9 F1 O3

RESIDUE   9O7     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H2   H3
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3'  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O2G  O3B  O3G  O1G
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H6
CONECT      C2'    4 C1'  O2'  C3'  H7
CONECT      O2'    2 C2'  H8
CONECT      O2A    2 PA   H9
CONECT      O2B    1 PB
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 PA   C3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG   H11
CONECT      C4'    4 C3'  O4'  H12  H13
CONECT      O4'    2 C1'  C4'
CONECT      O1G    2 PG   H14
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C8
CONECT      H5     1 C1'
xxCONECT      H6     1 O1B
CONECT      H7     1 C2'
CONECT      H8     1 O2'
xxCONECT      H9     1 O2A
CONECT      H10    1 C3'
xxCONECT      H11    1 O3G
CONECT      H12    1 C4'
CONECT      H13    1 C4'
xxCONECT      H14    1 O1G
END   
HET    9O7             43
HETNAM     9O7 [(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-o
HETNAM   2 9O7 xolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen
HETNAM   3 9O7  phosphate
FORMUL      9O7    C9 H14 N5 O12 P3

RESIDUE   9O8     35
CONECT      C13    3 C17  C14 H131
CONECT      C15    3 C12  C16 H151
CONECT      C17    3 C13  C16 H171
CONECT      C21    4 C19 H211 H212 H213
CONECT      C03    3 C04  C06  N02
CONECT      C04    3 C03  C07  N05
CONECT      C06    4 C03  N08 H061 H062
CONECT      C07    4 C04  O18 H072 H071
CONECT      C12    3 C15  C14  S09
CONECT      C14    3 C13  C12 H141
CONECT      C16    3 C15  C17 H161
CONECT      C19    3 C21  O18  O20
CONECT      N01    3 N02  N05  H1
CONECT      N02    2 C03  N01
CONECT      N05    2 C04  N01
CONECT      N08    3 C06  S09 H081
CONECT      O10    1 S09
CONECT      O11    1 S09
CONECT      O18    2 C07  C19
CONECT      O20    1 C19
CONECT      S09    4 C12  N08  O10  O11
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT      H1     1 N01
CONECT     H081    1 N08
END   
HET    9O8             35
HETNAM     9O8 [5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl
HETNAM   2 9O8 ]methyl ethanoate
FORMUL      9O8    C12 H14 N4 O4 S1

RESIDUE   9O9     53
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   CAJ
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     3 C4   C2   H2
CONECT      C2     3 N1   N3   O2
CONECT      CAA    3 CAB  CAF  CAO
CONECT      CAB    3 CAA  CAC  CAP
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  NAG
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAJ    3 C5   CAE  H5
CONECT      CAO    4 CAA  H6   H7   H8
CONECT      CAP    4 CAB  H9   H10  H11
CONECT      CAS    4 CAT  NAG  H12  H13
CONECT      CAT    4 CAS  CAU  OAY  H14
CONECT      CAU    4 CAT  CAV  OBA  H15
CONECT      CAV    4 CAU  CAW  OAZ  H16
CONECT      CAW    4 CAV  OAX  H17  H18
CONECT      NAG    3 C6   CAD  CAS
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OAX    2 CAW  PBB
CONECT      OAY    2 CAT  H19
CONECT      OAZ    2 CAV  H20
CONECT      OBA    2 CAU  H21
CONECT      OBC    2 PBB  H22
CONECT      OBD    2 PBB  H23
CONECT      OBE    1 PBB
CONECT      PBB    4 OAX  OBC  OBD  OBE
CONECT      H2     1 N3
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAT
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 OAY
CONECT      H20    1 OAZ
CONECT      H21    1 OBA
xxCONECT      H22    1 OBC
xxCONECT      H23    1 OBD
END   
HET    9O9             53
HETNAM     9O9 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4
HETNAM   2 9O9 ,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
FORMUL      9O9    C18 H22 N3 O9 P1

RESIDUE   9OB     44
CONECT      C13    3 C11  C14 H131
CONECT      C15    3 C14  C16 H151
CONECT      C17    4 C02  N18 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C01    3 C02  C06  N05
CONECT      C02    3 C17  C01  N03
CONECT      C06    4 C01  N07 H061 H062
CONECT      C11    3 C13  C12  S08
CONECT      C12    3 C11  C16 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  C12 H161
CONECT      C19    4 C20  N18 H191 H192
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C20  C24 H251
CONECT      N03    3 C02  N04  H1
CONECT      N04    2 N03  N05
CONECT      N05    2 C01  N04
CONECT      N07    3 C06  S08 H071
CONECT      N18    3 C17  C19 H181
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      S08    4 C11  N07  O09  O10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT      H1     1 N03
CONECT     H071    1 N07
CONECT     H181    1 N18
END   
HET    9OB             44
HETNAM     9OB ~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-tria
HETNAM   2 9OB zol-4-yl]methyl]benzenesulfonamide
FORMUL      9OB    C17 H19 N5 O2 S1

RESIDUE   9OC     69
CONECT      C4     3 N3   C4A  O4
CONECT      C6     3 C7   CAR  N5
CONECT      C7     3 C6   CAQ  N8
CONECT      N1     3 C2   C8A  H1
CONECT      N3     3 C4   C2   H2
CONECT      C2     3 N1   N3   O2
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      CAA    4 CAZ  H3   H4   H5
CONECT      CAB    4 CBA  H6   H7   H8
CONECT      CAL    3 CAM  CAN  H9
CONECT      CAM    3 CAL  CAO  H10
CONECT      CAN    3 CAL  CAP  H11
CONECT      CAO    3 CAM  CBB  H12
CONECT      CAP    3 CAN  CBB  H13
CONECT      CAQ    3 C7   CAZ  H14
CONECT      CAR    3 C6   CBA  H16
CONECT      CAS    4 CAY  CBB  H18  H19
CONECT      CAT    4 CBI  OAX  H20  H21
CONECT      CAU    4 CBJ  N8   H22  H23
CONECT      CAY    3 CAS  N5   OAC
CONECT      CAZ    3 CAA  CAQ  CBA
CONECT      CBA    3 CAB  CAR  CAZ
CONECT      CBB    3 CAO  CAP  CAS
CONECT      CBI    4 CAT  CBK  OAG  H24
CONECT      CBJ    4 CAU  CBK  OAH  H25
CONECT      CBK    4 CBI  CBJ  OAI  H26
CONECT      N5     3 C6   C4A  CAY
CONECT      N8     3 C7   C8A  CAU
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OAC    1 CAY
CONECT      OAE    2 PBN  H27
CONECT      OAG    2 CBI  H28
CONECT      OAH    2 CBJ  H29
CONECT      OAI    2 CBK  H30
CONECT      OAJ    2 PBN  H31
CONECT      OAK    1 PBN
CONECT      OAX    2 CAT  PBN
CONECT      PBN    4 OAE  OAJ  OAK  OAX
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H16    1 CAR
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAU
CONECT      H23    1 CAU
CONECT      H24    1 CBI
CONECT      H25    1 CBJ
CONECT      H26    1 CBK
xxCONECT      H27    1 OAE
CONECT      H28    1 OAG
CONECT      H29    1 OAH
CONECT      H30    1 OAI
xxCONECT      H31    1 OAJ
END   
HET    9OC             69
HETNAM     9OC 1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,
HETNAM   2 9OC 4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono
HETNAM   3 9OC -D-ribitol
FORMUL      9OC    C25 H29 N4 O10 P1

RESIDUE   9OD     29
CONECT      O9     1 C9
CONECT      C9     3 O9   C10  C8
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   OE1  OE2
CONECT      OE1    2 C1  HOE1
CONECT      OE2    1 C1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HOE1    1 OE1
END   
HET    9OD             29
HETSYN     9OD 9-keto-2(E)-decenoic acid
HETNAM     9OD (2Z)-9-oxodec-2-enoic acid
FORMUL      9OD    C10 H16 O3

RESIDUE   9OE     27
CONECT      CAA    4 OAJ  H1   H2   H3
CONECT      CAE    3 CAM  CAQ  H4
CONECT      CAF    3 CAG  CAM  H6
CONECT      CAG    3 CAF  CAN  H7
CONECT      CAH    3 CAM  CAO  H8
CONECT      CAL    3 CAQ  NAB  NAI
CONECT      CAM    3 CAE  CAF  CAH
CONECT      CAN    3 CAG  CAO  OAD
CONECT      CAO    3 CAH  CAN  OAJ
CONECT      CAP    3 NAI  OAC  SAK
CONECT      CAQ    3 CAE  CAL  SAK
CONECT      NAB    3 CAL  H9   H10
CONECT      NAI    2 CAL  CAP
CONECT      OAC    1 CAP
CONECT      OAD    2 CAN  H11
CONECT      OAJ    2 CAA  CAO
CONECT      SAK    2 CAP  CAQ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 NAB
CONECT      H10    1 NAB
CONECT      H11    1 OAD
END   
HET    9OE             27
HETNAM     9OE (5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methyl
HETNAM   2 9OE idene]-1,3-thiazol-2-one
FORMUL      9OE    C11 H10 N2 O3 S1

RESIDUE   9OF     36
CONECT      C7     3 C9   C10  C12
CONECT      C4     3 N16  N17  H1
CONECT      C5     3 C6   C1   C9
CONECT      C6     3 C5   C3   C11
CONECT      C3     3 C6   C8   H2
CONECT      C2     3 C1   C8   H3
CONECT      C1     3 C5   C2   H4
CONECT      C8     3 C3   C2   O19
CONECT      C9     3 C7   C5   N16
CONECT      C10    3 C7   N17  N18
CONECT      C11    4 C6   C12  H5   H6
CONECT      C12    4 C7   C11  C13  C14
CONECT      C13    4 C12  H7   H8   H9
CONECT      C14    4 C12  H10  H11  H12
CONECT      C15    4 O19  H13  H14  H15
CONECT      N16    2 C4   C9
CONECT      N17    2 C4   C10
CONECT      N18    3 C10  H16  H17
CONECT      O19    2 C8   C15
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 N18
CONECT      H17    1 N18
END   
HET    9OF             36
HETNAM     9OF 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-
HETNAM   2 9OF amine
FORMUL      9OF    C15 H17 N3 O1

RESIDUE   9OG     44
CONECT      C14    4 C15  N13  H1   H2
CONECT      C12    4 N13  C08  H3   H4
CONECT      C11    4 C04  H5   H6   H7
CONECT      C10    3 C09  C05  N01
CONECT      C15    4 C14  C21  H8   H9
CONECT      N28    1 C27
CONECT      C27    2 N28  C24
CONECT      C24    3 C27  C23  C25
CONECT      C23    3 C24  C22  H10
CONECT      C22    3 C23  C21  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C21  H13
CONECT      C21    3 C15  C22  C26
CONECT      N13    3 C14  C12  H14
CONECT      C08    3 C12  C07  C09
CONECT      C07    3 C08  C06  H16
CONECT      C09    3 C10  C08  H17
CONECT      C05    3 C10  C06  C04
CONECT      C06    3 C07  C05  H18
CONECT      N01    2 C10  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H19  H20
CONECT      C03    3 C02  C04  H21
CONECT      C04    3 C11  C05  C03
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 N13
CONECT      H16    1 C07
CONECT      H17    1 C09
CONECT      H18    1 C06
CONECT      H19    1 N02
CONECT      H20    1 N02
CONECT      H21    1 C03
END   
HET    9OG             44
HETNAM     9OG 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethy
HETNAM   2 9OG l)benzonitrile
FORMUL      9OG    C20 H20 N4

RESIDUE   9OH     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  O21  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11  C13  O22 H121
CONECT      C13    4 C12  C14  O22 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C9  H211
CONECT      O22    2 C12  C13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H211    1 O21
END   
HET    9OH             54
HETNAM     9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
FORMUL      9OH    C18 H32 O4

RESIDUE   9OI     13
CONECT      C02    4 C03  N01 H021 H022
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  O05 H041
CONECT      C06    3 N07  O05 H061
CONECT      N01    3 C02 H011 H012
CONECT      N07    2 C03  C06
CONECT      O05    2 C04  C06
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H011    1 N01
CONECT     H012    1 N01
END   
HET    9OI             13
HETNAM     9OI 1,3-oxazol-4-ylmethanamine
FORMUL      9OI    C4 H6 N2 O

RESIDUE   9OJ     47
CONECT      N25    1 C24
CONECT      C24    2 N25  C23
CONECT      C23    3 C24  C02  C22
CONECT      C02    3 C23  C01  C03
CONECT      C01    4 C02  H1   H2   H3
CONECT      C22    3 C23  C21  H4
CONECT      C21    3 C22  C04  H5
CONECT      C04    3 C21  C03  C05
CONECT      C03    3 C02  C04  H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  N07  H9   H10
CONECT      N07    3 C06  C08  H11
CONECT      C08    4 N07  C09  H13  H14
CONECT      C09    3 C08  C20  C10
CONECT      C20    3 C09  C19  H15
CONECT      C19    3 C20  C12  N18
CONECT      C12    3 C19  C11  C13
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C09  C11  H17
CONECT      N18    2 C19  C16
CONECT      C16    3 N18  N17  C15
CONECT      N17    3 C16  H18  H19
CONECT      C15    3 C16  C13  H20
CONECT      C13    3 C12  C15  C14
CONECT      C14    4 C13  H21  H22  H23
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C22
CONECT      H5     1 C21
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 N07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C20
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 N17
CONECT      H19    1 N17
CONECT      H20    1 C15
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C14
END   
HET    9OJ             47
HETNAM     9OJ 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethy
HETNAM   2 9OJ l)-2-methylbenzonitrile
FORMUL      9OJ    C21 H22 N4

RESIDUE   9OK     42
CONECT      C4     4 C5   O4   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      CAF    3 CAJ  CAK  H5A
CONECT      CAJ    3 CAF  OAC  CAI
CONECT      OAC    2 CAJ  H6
CONECT      CAI    3 CAJ  OAB  CAD
CONECT      OAB    2 CAI  H7
CONECT      CAD    3 CAI  CAE  H8
CONECT      CAE    3 CAD  CAK  H9
CONECT      CAK    3 CAF  CAE  CAH
CONECT      CAH    4 CAK  CAG  H10 H11A
CONECT      CAG    4 CAH  O2  H12A  H13
CONECT      O2     2 CAG  C2
CONECT      C2     4 O2   C1   O5   C3
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      O5     2 C5   C2
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5A    1 CAF
CONECT      H6     1 OAC
CONECT      H7     1 OAB
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAH
CONECT     H11A    1 CAH
CONECT     H12A    1 CAG
CONECT      H13    1 CAG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
END   
HET    9OK             42
HETSYN     9OK fructosyl-hydroxytyrosol; 2-(3,4-dihydroxyphenyl)ethyl 
HETSYN   2 9OK beta-D-fructoside; 2-(3,4-dihydroxyphenyl)ethyl D-fruct
HETSYN   3 9OK oside; 2-(3,4-dihydroxyphenyl)ethyl fructoside
HETNAM     9OK 2-(3,4-dihydroxyphenyl)ethyl beta-D-fructofuranoside
FORMUL      9OK    C14 H20 O8

RESIDUE   9OL     51
CONECT      C7     3 C5   C3   C13
CONECT      C4     3 N22  N23  H1
CONECT      C5     3 C7   C1   C9
CONECT      C6     3 C3   C2   C12
CONECT      C3     3 C7   C6   H2
CONECT      C2     3 C6   C1   H3
CONECT      C1     3 C5   C2   H4
CONECT      C8     3 C9   C10  C19
CONECT      C9     3 C5   C8   N22
CONECT      C10    3 C8   N23  N25
CONECT      C11    3 C12  H5   H6
CONECT      C12    3 C6   C11  C18
CONECT      C13    4 C7   C19  H7   H8
CONECT      C14    4 C16  C18  H9   H10
CONECT      C15    4 C17  C18  H11  H12
CONECT      C16    4 C14  N24  H13  H14
CONECT      C17    4 C15  N24  H15  H16
CONECT      C18    4 C12  C14  C15  H17
CONECT      C19    4 C8   C13  C20  C21
CONECT      C20    4 C19  H18  H19  H20
CONECT      C21    4 C19  H21  H22  H23
CONECT      N22    2 C4   C9
CONECT      N23    2 C4   C10
CONECT      N24    3 C16  C17  H24
CONECT      N25    3 C10  H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 N24
CONECT      H26    1 N25
CONECT      H27    1 N25
END   
HET    9OL             51
HETNAM     9OL 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrob
HETNAM   2 9OL enzo[h]quinazolin-4-amine
FORMUL      9OL    C21 H26 N4

RESIDUE   9OM     45
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  N01  C03
CONECT      N01    2 C02  C10
CONECT      C10    3 N01  C05  C09
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C10  C08  H7
CONECT      C11    4 C08  N12  H8   H9
CONECT      N12    3 C11  C13  H10
CONECT      C13    4 N12  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C14  C23  H16  H17
CONECT      C23    3 C15  C22  C24
CONECT      C22    3 C23  N21  H18
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H19  H20  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  N21  H23
CONECT      N21    2 C22  C26
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C22
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C25
CONECT      H23    1 C26
END   
HET    9OM             45
HETNAM     9OM 7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinol
HETNAM   2 9OM in-2-amine
FORMUL      9OM    C19 H22 N4

RESIDUE   9ON     20
CONECT      O12    1 C7
CONECT      C7     3 O12  O10  C4
CONECT      O10    2 C7   H1
CONECT      C4     4 C7   C5   C3   H2
CONECT      C5     4 C4   H3   H4   H5
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     3 C2   O8   O9
CONECT      O8     2 C1   H10
CONECT      O9     1 C1
CONECT      H1     1 O10
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 O8
END   
HET    9ON             20
HETNAM     9ON (2~{S})-2-methylpentanedioic acid
FORMUL      9ON    C6 H10 O4

RESIDUE   9OQ    129
CONECT      OBJ    2 CBI  H1
CONECT      CBI    3 OBJ  OBK  CBH
CONECT      OBK    1 CBI
CONECT      CBH    4 CBI  CBB  H2   H3
CONECT      CBB    4 CBH  CAY  H4   H5
CONECT      CAY    4 CBB  CAZ  NAX  H6
CONECT      CAZ    3 CAY  OBF  OBE
CONECT      OBF    1 CAZ
CONECT      OBE    2 CAZ  H7
CONECT      NAX    3 CAY  CAW  H8
CONECT      CAW    3 NAX  OBA  NAV
CONECT      OBA    1 CAW
CONECT      NAV    3 CAW  CAU  H9
CONECT      CAU    4 NAV  CAT  CBC  H10
CONECT      CAT    3 CAU  OBG  OBD
CONECT      OBG    1 CAT
CONECT      OBD    2 CAT  H11
CONECT      CBC    4 CAU  CBL  H12  H13
CONECT      CBL    4 CBC  CBM  H14  H15
CONECT      CBM    4 CBL  CBN  H16  H17
CONECT      CBN    4 CBM  NBO  H18  H19
CONECT      NBO    3 CBN  CCB  H20
CONECT      CCB    3 NBO  OCD  CCA
CONECT      OCD    1 CCB
CONECT      CCA    4 CCB  CBZ  NCC  H21
CONECT      CBZ    4 CCA  CBP  H22  H23
CONECT      CBP    3 CBZ  CBU  CBQ
CONECT      CBU    3 CBP  CBT  H24
CONECT      CBT    3 CBU  CBY  CBS
CONECT      CBY    3 CBT  CBX  H25
CONECT      CBX    3 CBY  CBW  H26
CONECT      CBW    3 CBX  CBV  H27
CONECT      CBV    3 CBW  CBS  H28
CONECT      CBS    3 CBT  CBV  CBR
CONECT      CBR    3 CBS  CBQ  H29
CONECT      CBQ    3 CBP  CBR  H30
CONECT      NCC    3 CCA  CCE  H31
CONECT      CCE    3 NCC  OCG  CCF
CONECT      OCG    1 CCE
CONECT      CCF    3 CCE  CCL  CCH
CONECT      CCL    3 CCF  CCK  H32
CONECT      CCK    3 CCL  CCJ  H33
CONECT      CCH    3 CCF  CCI  H34
CONECT      CCI    3 CCH  CCJ  H35
CONECT      CCJ    3 CCK  CCI  CCM
CONECT      CCM    4 CCJ  NCN  H36  H37
CONECT      NCN    3 CCM  CAL  H38
CONECT      CAL    3 NCN  OAM  CAF
CONECT      OAM    1 CAL
CONECT      CAF    4 CAL  CAG  NAE  H39
CONECT      CAG    4 CAF  CAH  H40  H41
CONECT      CAH    4 CAG  CAI  H42  H43
CONECT      CAI    3 CAH  OAK  OAJ
CONECT      OAK    2 CAI  H44
CONECT      OAJ    1 CAI
CONECT      NAE    3 CAF  C    H45
CONECT      C      3 NAE  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H46
CONECT      CB     4 CA   CG   H47  H48
CONECT      CG     4 CB   CD   H49  H50
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   H51
CONECT      OE1    1 CD
CONECT      N      3 CA   CAS  H52
CONECT      CAS    3 N    OCO  CCP
CONECT      OCO    1 CAS
CONECT      CCP    3 CAS  CCU  CCQ
CONECT      CCU    3 CCP  CCT  H53
CONECT      CCT    3 CCU  CCS  H54
CONECT      CCS    3 CCT  FCV  NCR
CONECT      FCV    1 CCS
CONECT      NCR    2 CCS  CCQ
CONECT      CCQ    3 CCP  NCR  H55
CONECT      H1     1 OBJ
CONECT      H2     1 CBH
CONECT      H3     1 CBH
CONECT      H4     1 CBB
CONECT      H5     1 CBB
CONECT      H6     1 CAY
CONECT      H7     1 OBE
CONECT      H8     1 NAX
CONECT      H9     1 NAV
CONECT      H10    1 CAU
CONECT      H11    1 OBD
CONECT      H12    1 CBC
CONECT      H13    1 CBC
CONECT      H14    1 CBL
CONECT      H15    1 CBL
CONECT      H16    1 CBM
CONECT      H17    1 CBM
CONECT      H18    1 CBN
CONECT      H19    1 CBN
CONECT      H20    1 NBO
CONECT      H21    1 CCA
CONECT      H22    1 CBZ
CONECT      H23    1 CBZ
CONECT      H24    1 CBU
CONECT      H25    1 CBY
CONECT      H26    1 CBX
CONECT      H27    1 CBW
CONECT      H28    1 CBV
CONECT      H29    1 CBR
CONECT      H30    1 CBQ
CONECT      H31    1 NCC
CONECT      H32    1 CCL
CONECT      H33    1 CCK
CONECT      H34    1 CCH
CONECT      H35    1 CCI
CONECT      H36    1 CCM
CONECT      H37    1 CCM
CONECT      H38    1 NCN
CONECT      H39    1 CAF
CONECT      H40    1 CAG
CONECT      H41    1 CAG
CONECT      H42    1 CAH
CONECT      H43    1 CAH
CONECT      H44    1 OAK
CONECT      H45    1 NAE
CONECT      H46    1 CA
CONECT      H47    1 CB
CONECT      H48    1 CB
CONECT      H49    1 CG
CONECT      H50    1 CG
CONECT      H51    1 OE2
CONECT      H52    1 N
CONECT      H53    1 CCU
CONECT      H54    1 CCT
CONECT      H55    1 CCQ
END   
HET    9OQ            129
HETNAM     9OQ (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{R})-2-[[(2
HETNAM   2 9OQ ~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxid
HETNAM   3 9OQ anyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxid
HETNAM   4 9OQ anylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-
HETNAM   5 9OQ 3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidany
HETNAM   6 9OQ lidene-hexan-2-yl]carbamoylamino]pentanedioic acid
FORMUL      9OQ    C49 H55 F1 N8 O16

RESIDUE   9OR     62
CONECT      C4     3 N3   C4A  O4
CONECT      C6     3 C7   CAO  N5
CONECT      C7     3 C6   CAN  N8
CONECT      N1     3 C2   C8A  H1
CONECT      N3     3 C4   C2   H2
CONECT      C2     3 N1   N3   O2
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      CAA    4 CAX  H3   H4   H5
CONECT      CAB    4 CAY  H6   H7   H8
CONECT      CAN    3 C7   CAX  H9
CONECT      CAO    3 C6   CAY  H10
CONECT      CAP    4 CAV  CAW  H11  H12
CONECT      CAQ    4 CBF  OAU  H13  H14
CONECT      CAR    4 CBG  N8   H15  H16
CONECT      CAV    3 CAP  OAC  OAG
CONECT      CAW    3 CAP  N5   OAD
CONECT      CAX    3 CAA  CAN  CAY
CONECT      CAY    3 CAB  CAO  CAX
CONECT      CBF    4 CAQ  CBH  OAI  H17
CONECT      CBG    4 CAR  CBH  OAJ  H18
CONECT      CBH    4 CBF  CBG  OAK  H19
CONECT      N5     3 C6   C4A  CAW
CONECT      N8     3 C7   C8A  CAR
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OAC    2 CAV  H20
CONECT      OAD    1 CAW
CONECT      OAF    2 PBK  H21
CONECT      OAG    1 CAV
CONECT      OAI    2 CBF  H22
CONECT      OAJ    2 CBG  H23
CONECT      OAK    2 CBH  H24
CONECT      OAL    1 PBK
CONECT      OAM    2 PBK  H25
CONECT      OAU    2 CAQ  PBK
CONECT      PBK    4 OAF  OAL  OAM  OAU
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CBF
CONECT      H18    1 CBG
CONECT      H19    1 CBH
CONECT      H20    1 OAC
xxCONECT      H21    1 OAF
CONECT      H22    1 OAI
CONECT      H23    1 OAJ
CONECT      H24    1 OAK
xxCONECT      H25    1 OAM
END   
HET    9OR             62
HETNAM     9OR 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2
HETNAM   2 9OR ,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]p
HETNAM   3 9OR teridin-5-yl]-3-oxidanylidene-propanoic acid
FORMUL      9OR    C20 H25 N4 O12 P1

RESIDUE   9OS     46
CONECT      C10    3 N01  C05  C09
CONECT      C11    4 C08  N12  H1   H2
CONECT      N02    3 C02  H3   H4
CONECT      C02    3 N02  N01  C03
CONECT      N01    2 C10  C02
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C11  C07  C09
CONECT      C09    3 C10  C08  H9
CONECT      N12    3 C11  C13  H10
CONECT      C13    4 N12  C14  H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    4 C14  C23  H16  H17
CONECT      C23    3 C15  C22  C24
CONECT      C22    3 C23  N21  H18
CONECT      C24    3 C23  O27  C25
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  H19  H20  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  N21  H23
CONECT      N21    2 C22  C26
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 N02
CONECT      H4     1 N02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 N12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C22
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C25
CONECT      H23    1 C26
END   
HET    9OS             46
HETNAM     9OS 7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quino
HETNAM   2 9OS lin-2-amine
FORMUL      9OS    C19 H22 N4 O1

RESIDUE   9OT    129
CONECT      OAQ    2 CAP  H1
CONECT      CAP    3 OAQ  OAR  CAO
CONECT      OAR    1 CAP
CONECT      CAO    4 CAP  CAI  H2   H3
CONECT      CAI    4 CAO  CAF  H4   H5
CONECT      CAF    4 CAI  CAG  NAE  H6
CONECT      CAG    3 CAF  OAM  OAL
CONECT      OAM    1 CAG
CONECT      OAL    2 CAG  H7
CONECT      NAE    3 CAF  CAD  H8
CONECT      CAD    3 NAE  OAH  N
CONECT      OAH    1 CAD
CONECT      N      3 CAD  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H11
CONECT      OXT    1 C
CONECT      CB     4 CA   CAS  H12  H13
CONECT      CAS    4 CB   CAT  H14  H15
CONECT      CAT    4 CAS  CAU  H16  H17
CONECT      CAU    4 CAT  NAV  H18  H19
CONECT      NAV    3 CAU  CBI  H20
CONECT      CBI    3 NAV  OBK  CBH
CONECT      OBK    1 CBI
CONECT      CBH    4 CBI  CBG  NBJ  H21
CONECT      CBG    4 CBH  CAW  H22  H23
CONECT      CAW    3 CBG  CBB  CAX
CONECT      CBB    3 CAW  CBA  H24
CONECT      CBA    3 CBB  CBF  CAZ
CONECT      CBF    3 CBA  CBE  H25
CONECT      CBE    3 CBF  CBD  H26
CONECT      CBD    3 CBE  CBC  H27
CONECT      CBC    3 CBD  CAZ  H28
CONECT      CAZ    3 CBA  CBC  CAY
CONECT      CAY    3 CAZ  CAX  H29
CONECT      CAX    3 CAW  CAY  H30
CONECT      NBJ    3 CBH  CBL  H31
CONECT      CBL    3 NBJ  OBN  CBM
CONECT      OBN    1 CBL
CONECT      CBM    3 CBL  CBS  CBO
CONECT      CBS    3 CBM  CBR  H32
CONECT      CBR    3 CBS  CBQ  H33
CONECT      CBO    3 CBM  CBP  H34
CONECT      CBP    3 CBO  CBQ  H35
CONECT      CBQ    3 CBR  CBP  CBT
CONECT      CBT    4 CBQ  NBU  H36  H37
CONECT      NBU    3 CBT  CCG  H38
CONECT      CCG    3 NBU  OCH  CCA
CONECT      OCH    1 CCG
CONECT      CCA    4 CCG  CCB  NBZ  H39
CONECT      CCB    4 CCA  CCC  H40  H41
CONECT      CCC    4 CCB  CCD  H42  H43
CONECT      CCD    3 CCC  OCF  OCE
CONECT      OCF    1 CCD
CONECT      OCE    2 CCD  H44
CONECT      NBZ    3 CCA  CBY  H45
CONECT      CBY    3 NBZ  OCI  CBX
CONECT      OCI    1 CBY
CONECT      CBX    4 CBY  CBW  NCJ  H46
CONECT      CBW    4 CBX  CBV  H47  H48
CONECT      CBV    4 CBW  CCK  H49  H50
CONECT      CCK    3 CBV  OCM  OCL
CONECT      OCM    1 CCK
CONECT      OCL    2 CCK  H51
CONECT      NCJ    3 CBX  CCN  H52
CONECT      CCN    3 NCJ  OCO  CCP
CONECT      OCO    1 CCN
CONECT      CCP    3 CCN  CCU  CCQ
CONECT      CCU    3 CCP  CCT  H53
CONECT      CCT    3 CCU  CCS  H54
CONECT      CCS    3 CCT  FCV  NCR
CONECT      FCV    1 CCS
CONECT      NCR    2 CCS  CCQ
CONECT      CCQ    3 CCP  NCR  H55
CONECT      H1     1 OAQ
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAF
CONECT      H7     1 OAL
CONECT      H8     1 NAE
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 O
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAU
CONECT      H19    1 CAU
CONECT      H20    1 NAV
CONECT      H21    1 CBH
CONECT      H22    1 CBG
CONECT      H23    1 CBG
CONECT      H24    1 CBB
CONECT      H25    1 CBF
CONECT      H26    1 CBE
CONECT      H27    1 CBD
CONECT      H28    1 CBC
CONECT      H29    1 CAY
CONECT      H30    1 CAX
CONECT      H31    1 NBJ
CONECT      H32    1 CBS
CONECT      H33    1 CBR
CONECT      H34    1 CBO
CONECT      H35    1 CBP
CONECT      H36    1 CBT
CONECT      H37    1 CBT
CONECT      H38    1 NBU
CONECT      H39    1 CCA
CONECT      H40    1 CCB
CONECT      H41    1 CCB
CONECT      H42    1 CCC
CONECT      H43    1 CCC
CONECT      H44    1 OCE
CONECT      H45    1 NBZ
CONECT      H46    1 CBX
CONECT      H47    1 CBW
CONECT      H48    1 CBW
CONECT      H49    1 CBV
CONECT      H50    1 CBV
CONECT      H51    1 OCL
CONECT      H52    1 NCJ
CONECT      H53    1 CCU
CONECT      H54    1 CCT
CONECT      H55    1 CCQ
END   
HET    9OT            129
HETNAM     9OT (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2
HETNAM   2 9OT ~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxid
HETNAM   3 9OT anyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxid
HETNAM   4 9OT anylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-
HETNAM   5 9OT 3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidany
HETNAM   6 9OT lidene-hexan-2-yl]carbamoylamino]pentanedioic acid
FORMUL      9OT    C49 H55 F1 N8 O16

RESIDUE   9OU     66
CONECT      C4     3 N3   O4   C4A
CONECT      C6     3 C7   CAR  N5
CONECT      C7     3 C6   N8   CAQ
CONECT      N1     3 C8A  C2   H1
CONECT      N3     3 C4   C2   H2
CONECT      OAJ    1 PBM
CONECT      PBM    4 OAJ  OAK  OAE  OAW
CONECT      OAK    2 PBM  H3
CONECT      OAE    2 PBM  H4
CONECT      OAW    2 PBM  CAS
CONECT      CAS    4 OAW  CBH  H5   H6
CONECT      CBH    4 CAS  OAG  CBJ  H7
CONECT      OAG    2 CBH  H8
CONECT      CBJ    4 CBH  OAI  CBI  H9
CONECT      OAI    2 CBJ  H10
CONECT      CBI    4 CBJ  OAH  CAT  H11
CONECT      OAH    2 CBI  H12
CONECT      CAT    4 CBI  N8   H13  H14
CONECT      N8     3 C7   CAT  C8A
CONECT      CAR    3 C6   CAZ  H15
CONECT      CAZ    3 CAR  CAB  CAY
CONECT      CAB    4 CAZ  H16  H17  H18
CONECT      CAY    3 CAZ  CAA  CAQ
CONECT      CAA    4 CAY  H19  H20  H21
CONECT      CAQ    3 C7   CAY  H22
CONECT      C8A    3 N1   N8   C4A
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      N5     3 C6   C4A  CAX
CONECT      CAX    3 N5   OAC  CBB
CONECT      OAC    1 CAX
CONECT      CBB    3 CAX  CAO  CAP
CONECT      CAO    3 CBB  CAM  H23
CONECT      CAM    3 CAO  CAL  H24
CONECT      CAL    3 CAM  CAN  H25
CONECT      CAN    3 CAL  CAP  H26
CONECT      CAP    3 CBB  CAN  H27
CONECT      H1     1 N1
CONECT      H2     1 N3
xxCONECT      H3     1 OAK
xxCONECT      H4     1 OAE
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CBH
CONECT      H8     1 OAG
CONECT      H9     1 CBJ
CONECT      H10    1 OAI
CONECT      H11    1 CBI
CONECT      H12    1 OAH
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAR
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAQ
CONECT      H23    1 CAO
CONECT      H24    1 CAM
CONECT      H25    1 CAL
CONECT      H26    1 CAN
CONECT      H27    1 CAP
END   
HET    9OU             66
HETNAM     9OU 1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-t
HETNAM   2 9OU etrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosph
HETNAM   3 9OU ono-D-ribitol
FORMUL      9OU    C24 H27 N4 O10 P1

RESIDUE   9OW     15
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NB
CONECT      O      1 C
CONECT      CB     4 CA   SE   HB2  HB3
CONECT      NB     3 C   HNB2 HNB1
CONECT      SE     2 CB   HE
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HNB2    1 NB
CONECT     HNB1    1 NB
CONECT      HE     1 SE
END   
HET    9OW             15
HETNAM     9OW 3-selanyl-L-alaninamide
FORMUL      9OW    C3 H8 N2 O1 Se1

RESIDUE   9OX     18
CONECT      C01    4 C02  C07  H1   H2
CONECT      C02    4 C01  N03  H3   H4
CONECT      C04    4 C05  N03  H5   H6
CONECT      C05    4 C04  O06  H7   H8
CONECT      C07    4 C01  O06  H9   H10
CONECT      N03    3 C02  C04  H11
CONECT      O06    2 C05  C07
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 N03
END   
HET    9OX             18
HETNAM     9OX 1,4-oxazepane
FORMUL      9OX    C5 H11 N O

RESIDUE   9OZ     60
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C3   N3   O1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C25
CONECT      C5     4 C4   N1   H5   H6
CONECT      C6     3 C7   N1   O2
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C10  C11  C24
CONECT      C10    4 C7   C9   H10  H11
CONECT      C11    4 C9   N2   H12  H13
CONECT      C12    4 C13  C14  N2   H14
CONECT      C13    4 C12  H15  H16  H17
CONECT      C14    3 C12  C15  C23
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C14  C18  C22
CONECT      C24    4 C9   N2   H25  H26
CONECT      C25    3 C4   C26  H27
CONECT      C26    3 C25  N3   H28
CONECT      N1     3 C5   C6   H29
CONECT      N2     3 C11  C12  C24
CONECT      N3     2 C2   C26
CONECT      O1     2 C1   C2
CONECT      O2     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 N1
END   
HET    9OZ             60
HETNAM     9OZ N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen
HETNAM   2 9OZ -1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
FORMUL      9OZ    C26 H29 N3 O2

RESIDUE   9P0     77
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   H4   H5   H6
CONECT      O5     1 C4
CONECT      C8     4 C6   S9   H7   H8
CONECT      C10    4 C11  S9   H9   H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  C17
CONECT      C19    3 C20  C18  H14
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C17  H16
CONECT      O28    2 C26  C29
CONECT      C30    4 C29  N32  C44  H17
CONECT      C33    3 C35  N32  O34
CONECT      C35    4 C33  C37  N40  H18
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 O5   N2   C6
CONECT      C6     4 C8   C4   N46  H19
CONECT      S9     2 C8   C10
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 C19  C17  H20
CONECT      C23    3 C20  O24  O25
CONECT      O24    2 C23  H21
CONECT      O25    1 C23
CONECT      C26    3 C12  O28  O27
CONECT      O27    1 C26
CONECT      C29    4 O28  C30  H22  H23
CONECT      N32    3 C30  C33  H24
CONECT      O34    1 C33
CONECT      C37    4 C35  C38  H25  H26
CONECT      C38    4 C37  C39  H27  H28
CONECT      C39    4 C38  N40  H29  H30
CONECT      N40    3 C35  C39  C41
CONECT      C41    3 N40  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 C41  H31  H32  H33
CONECT      C44    3 C30  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C6   C44  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C30
CONECT      H18    1 C35
CONECT      H19    1 C6
CONECT      H20    1 C18
CONECT      H21    1 O24
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 N32
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C43
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 N46
END   
HET    9P0             77
HETNAM     9P0 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyr
HETNAM   2 9P0 rolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-
HETNAM   3 9P0 oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-tri
HETNAM   4 9P0 en-16-yl]benzoic acid
FORMUL      9P0    C30 H34 N4 O8 S

RESIDUE   9P1     45
CONECT      C02    3 C03  N02  N01
CONECT      C04    3 C05  C03  H1
CONECT      C05    3 C04  C06  C10
CONECT      C11    4 C08  N12  H2   H3
CONECT      C13    4 C21  N12  H4   H5
CONECT      C03    3 C02  C04  H6
CONECT      C06    3 C05  C07  H7
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C25  C23  N27
CONECT      C25    3 C24  C26  H9
CONECT      C26    3 C21  C25  H10
CONECT      C28    4 N27  H11  H12  H13
CONECT      C29    4 N27  H14  H15  H16
CONECT      N02    3 C02  H17  H18
CONECT      N01    2 C02  C10
CONECT      C10    3 C05  N01  C09
CONECT      C07    3 C06  C08  H19
CONECT      C08    3 C11  C07  C09
CONECT      C09    3 C10  C08  H20
CONECT      N12    3 C11  C13  H21
CONECT      C23    3 C22  C24  H23
CONECT      N27    3 C24  C28  C29
CONECT      H1     1 C04
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C03
CONECT      H7     1 C06
CONECT      H8     1 C22
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N02
CONECT      H18    1 N02
CONECT      H19    1 C07
CONECT      H20    1 C09
CONECT      H21    1 N12
CONECT      H23    1 C23
END   
HET    9P1             45
HETNAM     9P1 7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quino
HETNAM   2 9P1 lin-2-amine
FORMUL      9P1    C19 H22 N4

RESIDUE   9P2     78
CONECT      C15    3 C16  C14  H1
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C17  C13  H2
CONECT      C20    4 O19  O21  H3   H4
CONECT      C01    3 N02  N05  C38
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  C32
CONECT      C04    3 C03  N05  C10
CONECT      N05    3 C01  C04  C06
CONECT      C06    4 N05  C07  H5   H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C08  H11  H12  H13
CONECT      C10    4 C04  N11  H14  H15
CONECT      N11    3 C10  C12  C22
CONECT      C12    4 N11  C13  H17  H18
CONECT      C13    3 C18  C12  C14
CONECT      C14    3 C15  C13  H19
CONECT      O19    2 C17  C20
CONECT      O21    2 C16  C20
CONECT      C22    4 N11  C23  H20  H21
CONECT      C23    3 C22  C24  C31
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  O26  C29
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  H23  H24
CONECT      O28    2 C27  C29
CONECT      C29    3 C25  O28  C30
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C23  C30  H26
CONECT      C32    3 C03  C33  C37
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C34  C36  H29
CONECT      C36    3 C35  C37  H30
CONECT      C37    3 C32  C36  H31
CONECT      C38    3 C01  C39  C43
CONECT      C39    3 C38  C40  H32
CONECT      C40    3 C39  C41  H33
CONECT      C41    3 C40  C42  H34
CONECT      C42    3 C41  C43  H35
CONECT      C43    3 C38  C42  H36
CONECT      H1     1 C15
CONECT      H2     1 C18
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C39
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 C42
CONECT      H36    1 C43
END   
HET    9P2             78
HETNAM     9P2 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmeth
HETNAM   2 9P2 yl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]me
HETNAM   3 9P2 thanamine
FORMUL      9P2    C36 H35 N3 O4

RESIDUE   9P3     59
CONECT      CAA    3 CAB  NAF  NAG
CONECT      CAB    4 CAA  CAC  NAJ  OAS
CONECT      CAC    3 CAB  NAD  OAQ
CONECT      CAE    3 NAD  NAF  OAR
CONECT      CAH    3 CAI  CAK  NAG
CONECT      CAI    3 CAH  CAN  NAJ
CONECT      CAK    3 CAH  CAL  H1
CONECT      CAL    3 CAK  CAM  CAP
CONECT      CAM    3 CAL  CAN  CAO
CONECT      CAN    3 CAI  CAM  H2
CONECT      CAO    4 CAM  H3   H4   H5
CONECT      CAP    4 CAL  H6   H7   H8
CONECT      CAT    4 CAU  NAG  H9   H10
CONECT      CAU    4 CAT  CAV  OAZ  H11
CONECT      CAV    4 CAU  CAW  OBB  H12
CONECT      CAW    4 CAV  CAX  OBA  H13
CONECT      CAX    4 CAW  OAY  H14  H15
CONECT      CBG    3 CBI  NAJ  OBH
CONECT      CBI    4 CBG  H16  H17  H18
CONECT      NAD    3 CAC  CAE  H19
CONECT      NAF    2 CAA  CAE
CONECT      NAG    3 CAA  CAH  CAT
CONECT      NAJ    4 CAB  CAI  CBG  OAS
CONECT      OAQ    1 CAC
CONECT      OAR    1 CAE
CONECT      OAS    2 CAB  NAJ
CONECT      OAY    2 CAX  PBC
CONECT      OAZ    2 CAU  H20
CONECT      OBA    2 CAW  H21
CONECT      OBB    2 CAV  H22
CONECT      OBD    2 PBC  H23
CONECT      OBE    2 PBC  H24
CONECT      OBF    1 PBC
CONECT      OBH    1 CBG
CONECT      PBC    4 OAY  OBD  OBE  OBF
CONECT      H1     1 CAK
CONECT      H2     1 CAN
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAV
CONECT      H13    1 CAW
CONECT      H14    1 CAX
CONECT      H15    1 CAX
CONECT      H16    1 CBI
CONECT      H17    1 CBI
CONECT      H18    1 CBI
CONECT      H19    1 NAD
CONECT      H20    1 OAZ
CONECT      H21    1 OBA
CONECT      H22    1 OBB
xxCONECT      H23    1 OBD
xxCONECT      H24    1 OBE
END   
HET    9P3             59
HETNAM     9P3 1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihyd
HETNAM   2 9P3 robenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-d
HETNAM   3 9P3 eoxy-5-O-phosphono-D-ribitol
FORMUL      9P3    C19 H24 N4 O11 P1 1+

RESIDUE   9P4     42
CONECT      F23    1 C23
CONECT      C23    3 F23  C22  C24
CONECT      C22    3 C23  N21  H1
CONECT      N21    2 C22  C26
CONECT      C26    3 N21  C25  H2
CONECT      C24    3 C23  C25  H3
CONECT      C25    3 C26  C24  C15
CONECT      C15    4 C25  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H7
CONECT      C13    4 C14  N12  H8   H9
CONECT      N12    3 C13  C11  H10
CONECT      C11    4 N12  C08  H12  H13
CONECT      C08    3 C11  C07  C09
CONECT      C07    3 C08  C06  H14
CONECT      C06    3 C07  C05  H15
CONECT      C09    3 C08  C10  H16
CONECT      C10    3 C09  N01  C05
CONECT      N01    2 C10  C02
CONECT      C05    3 C06  C10  C04
CONECT      C04    3 C05  C03  H17
CONECT      C03    3 C04  C02  H18
CONECT      C02    3 N01  C03  N02
CONECT      N02    3 C02  H19  H20
CONECT      H1     1 C22
CONECT      H2     1 C26
CONECT      H3     1 C24
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C07
CONECT      H15    1 C06
CONECT      H16    1 C09
CONECT      H17    1 C04
CONECT      H18    1 C03
CONECT      H19    1 N02
CONECT      H20    1 N02
END   
HET    9P4             42
HETNAM     9P4 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinol
HETNAM   2 9P4 in-2-amine
FORMUL      9P4    C18 H19 F1 N4

RESIDUE   9P5     56
CONECT      C22    4 C21  O23  H1   H2
CONECT      C10    3 C5   C9   CL
CONECT      C11    4 C12  C9   O19  H3
CONECT      C21    4 C22  O20  H4   H5
CONECT      C12    4 C11  C13  C17  H6
CONECT      C13    4 C12  C14  O25  H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C17    4 C12  C16  O18  H14
CONECT      C1     4 C2   O20  O23  H15
CONECT      C2     4 C1   C3   H16  H17
CONECT      C3     4 C2   O4   H18  H19
CONECT      C5     3 C10  C6   O4
CONECT      C6     3 C5   C7   S24
CONECT      C7     3 C6   C8   H20
CONECT      C8     3 C7   C9   H21
CONECT      C9     3 C10  C11  C8
CONECT      C29    4 S24  H22  H23  H24
CONECT      O4     2 C3   C5
CONECT      O18    2 C17  H25
CONECT      O19    2 C11  H26
CONECT      O20    2 C21  C1
CONECT      O23    2 C22  C1
CONECT      O25    2 C13  H27
CONECT      O26    1 S24
CONECT      O27    1 S24
CONECT      S24    4 C6   C29  O26  O27
CONECT      CL     1 C10
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C11
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 O18
CONECT      H26    1 O19
CONECT      H27    1 O25
END   
HET    9P5             56
HETNAM     9P5 (1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)eth
HETNAM   2 9P5 oxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexa
HETNAM   3 9P5 ne-1,3-diol
FORMUL      9P5    C19 H27 Cl1 O8 S1

RESIDUE   9P6     65
CONECT      C3     3 C4   N2   H1
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   N1   C14
CONECT      C6     3 C4   N7   S10
CONECT      N1     3 C5   N2   C11
CONECT      N2     2 C3   N1
CONECT      C8     3 C9   C22  N7
CONECT      C9     3 C8   S10  H2
CONECT      C11    4 N1   C12  C13  C33
CONECT      C12    4 C11  H3   H4   H5
CONECT      C13    4 C11  H6   H7   H8
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H9
CONECT      O25    1 C23
CONECT      C23    3 O25  N24  C22
CONECT      N24    3 C23  C26  H10
CONECT      C26    4 N24  C27  H11  H12
CONECT      C27    4 C26  C32  C28  H13
CONECT      C32    4 C27  C31  H14  H15
CONECT      C31    4 C32  O30  H16  H17
CONECT      O30    2 C31  C29
CONECT      C29    4 O30  C28  H18  H19
CONECT      C28    4 C27  C29  H20  H21
CONECT      C22    4 C8   C23  H22  H23
CONECT      N7     2 C6   C8
CONECT      S10    2 C6   C9
CONECT      C33    4 C11  H24  H25  H26
CONECT      C19    3 C14  C18  H27
CONECT      C18    3 C19  C17  H28
CONECT      C17    3 C18  O20  C16
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H29  H30  H31
CONECT      C16    3 C15  C17  H32
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 N24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C19
CONECT      H28    1 C18
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C16
END   
HET    9P6             65
HETNAM     9P6 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-
HETNAM   2 9P6 1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
FORMUL      9P6    C25 H32 N4 O3 S1

RESIDUE   9P7     44
CONECT      C10    3 C09  C05  N01
CONECT      C11    4 N12  C08  H1   H2
CONECT      C13    4 C14  N12  H3   H4
CONECT      C14    4 C13  C21  H5   H6
CONECT      N29    1 C28
CONECT      C28    2 N29  C24
CONECT      C24    3 C28  C25  C23
CONECT      C25    3 C24  C26  H7
CONECT      C23    3 C24  C27  C22
CONECT      C27    4 C23  H8   H9   H10
CONECT      C22    3 C23  C21  H11
CONECT      C21    3 C14  C22  C26
CONECT      C26    3 C25  C21  H12
CONECT      N12    3 C11  C13  H13
CONECT      C08    3 C11  C09  C07
CONECT      C09    3 C10  C08  H15
CONECT      C07    3 C08  C06  H16
CONECT      C06    3 C07  C05  H17
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  C03  H18
CONECT      C03    3 C04  C02  H19
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02  H20  H21
CONECT      N01    2 C10  C02
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C25
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 N12
CONECT      H15    1 C09
CONECT      H16    1 C07
CONECT      H17    1 C06
CONECT      H18    1 C04
CONECT      H19    1 C03
CONECT      H20    1 N02
CONECT      H21    1 N02
END   
HET    9P7             44
HETNAM     9P7 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-meth
HETNAM   2 9P7 ylbenzonitrile
FORMUL      9P7    C20 H20 N4

RESIDUE   9P8     87
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      N1     2 CBT  CBP
CONECT      C3     4 C4   O3   C2   H5
CONECT      CBQ    3 CBS  CBP  H6
CONECT      CBS    3 CBQ  CBV  H7
CONECT      CBV    3 CBS  CBT  H8
CONECT      CBT    3 N1   CBV  H9
CONECT      CBP    3 N1   CBQ  CBN
CONECT      CBN    4 CBP  OBO  H10  H11
CONECT      OBO    2 CBN  CBM
CONECT      CBM    4 OBO  CBI  H12  H13
CONECT      CBI    3 CBM  CBH  NBL
CONECT      CBH    3 CBI  NBJ  H14
CONECT      NBL    2 CBI  NBK
CONECT      NBK    2 NBL  NBJ
CONECT      NBJ    3 CBH  NBK  CAM
CONECT      CAM    4 NBJ  CAL  OBE  H15
CONECT      CAL    4 CAM  OBB  CAK  H16
CONECT      OBB    2 CAL  H17
CONECT      OBE    2 CAM  CAN
CONECT      CAN    4 OBE  CAR  CAO  H18
CONECT      CAR    4 CAN  OAU  H19  H20
CONECT      OAU    2 CAR  H21
CONECT      CAO    4 CAN  OBA  CAK  H22
CONECT      OBA    2 CAO  H23
CONECT      CAK    4 CAL  CAO  OBG  H24
CONECT      OBG    2 CAK  CAH
CONECT      CAH    4 OBG  CAG  OBD  H25
CONECT      CAG    4 CAH  OAZ  CAF  H26
CONECT      OAZ    2 CAG  H27
CONECT      OBD    2 CAH  CAI
CONECT      CAI    4 OBD  CAQ  CAJ  H28
CONECT      CAQ    4 CAI  OAT  H29  H30
CONECT      OAT    2 CAQ  H31
CONECT      CAJ    4 CAI  OAY  CAF  H32
CONECT      OAY    2 CAJ  H33
CONECT      CAF    4 CAG  CAJ  O1   H34
CONECT      O1     2 CAF  C1
CONECT      C1     4 O1   O5   C2   H35
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H36
CONECT      O4     2 C4   H37
CONECT      O3     2 C3   H38
CONECT      C2     4 C3   C1   O2   H39
CONECT      O2     2 C2   H40
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBQ
CONECT      H7     1 CBS
CONECT      H8     1 CBV
CONECT      H9     1 CBT
CONECT      H10    1 CBN
CONECT      H11    1 CBN
CONECT      H12    1 CBM
CONECT      H13    1 CBM
CONECT      H14    1 CBH
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 OBB
CONECT      H18    1 CAN
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 OAU
CONECT      H22    1 CAO
CONECT      H23    1 OBA
CONECT      H24    1 CAK
CONECT      H25    1 CAH
CONECT      H26    1 CAG
CONECT      H27    1 OAZ
CONECT      H28    1 CAI
CONECT      H29    1 CAQ
CONECT      H30    1 CAQ
CONECT      H31    1 OAT
CONECT      H32    1 CAJ
CONECT      H33    1 OAY
CONECT      H34    1 CAF
CONECT      H35    1 C1
CONECT      H36    1 O6
CONECT      H37    1 O4
CONECT      H38    1 O3
CONECT      H39    1 C2
CONECT      H40    1 O2
END   
HET    9P8             87
HETNAM     9P8 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 9P8 ~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{
HETNAM   3 9P8 R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(o
HETNAM   4 9P8 xidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol
HETNAM   5 9P8 -1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxan
HETNAM   6 9P8 e-3,4,5-triol
FORMUL      9P8    C27 H40 N4 O16

RESIDUE   9P9     69
CONECT      OBD    2 PBB  H1
CONECT      PBB    4 OBD  OBE  OBC  OAX
CONECT      OBE    1 PBB
CONECT      OBC    2 PBB  H2
CONECT      OAX    2 PBB  CAW
CONECT      CAW    4 OAX  CAV  H3   H4
CONECT      CAV    4 CAW  OAZ  CAU  H5
CONECT      OAZ    2 CAV  H6
CONECT      CAU    4 CAV  OBA  CAT  H7
CONECT      OBA    2 CAU  H8
CONECT      CAT    4 CAU  OAY  CAS  H9
CONECT      OAY    2 CAT  H10
CONECT      CAS    4 CAT  NAG  H11  H12
CONECT      NAG    3 CAS  CAD  CAH
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H13
CONECT      CAB    3 CAC  CAP  CAA
CONECT      CAP    4 CAB  H14  H15  H16
CONECT      CAA    3 CAB  CAO  CAF
CONECT      CAO    4 CAA  H17  H18  H19
CONECT      CAF    3 CAA  CAE  H20
CONECT      CAE    3 CAD  CAF  N
CONECT      N      3 CAE  CBH  CA
CONECT      CBH    3 N    OBI  CBF
CONECT      OBI    1 CBH
CONECT      CBF    4 CBH  CBG  H21  H22
CONECT      CBG    4 CBF  CBJ  CBL  OBO
CONECT      CBJ    4 CBG  FBK  H23  H24
CONECT      FBK    1 CBJ
CONECT      CBL    3 CBG  OBN  OBM
CONECT      OBN    1 CBL
CONECT      OBM    2 CBL  H25
CONECT      OBO    2 CBG  H26
CONECT      CA     3 N    CAH  C
CONECT      CAH    3 NAG  CA   NAK
CONECT      NAK    3 CAH  CAL  H27
CONECT      CAL    3 NAK  OAQ  NAM
CONECT      OAQ    1 CAL
CONECT      NAM    3 CAL  C    H28
CONECT      C      3 CA   NAM  O
CONECT      O      1 C
xxCONECT      H1     1 OBD
xxCONECT      H2     1 OBC
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CAV
CONECT      H6     1 OAZ
CONECT      H7     1 CAU
CONECT      H8     1 OBA
CONECT      H9     1 CAT
CONECT      H10    1 OAY
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAC
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAF
CONECT      H21    1 CBF
CONECT      H22    1 CBF
CONECT      H23    1 CBJ
CONECT      H24    1 CBJ
CONECT      H25    1 OBM
CONECT      H26    1 OBO
CONECT      H27    1 NAK
CONECT      H28    1 NAM
END   
HET    9P9             69
HETNAM     9P9 1-{5-[(3S)-3-carboxy-4-fluoro-3-hydroxybutanoyl]-7,8-di
HETNAM   2 9P9 methyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(
HETNAM   3 9P9 2H)-yl}-1-deoxy-5-O-phosphono-D-ribitol
FORMUL      9P9    C22 H28 F1 N4 O13 P1

RESIDUE   9PA     57
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   O6   C9
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 C5   O8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C24  H14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22 HN23 HN2A
CONECT      C24    4 C14  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    9PA             57
HETNAM     9PA 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpen
HETNAM   2 9PA tyl]-1,3-benzodioxole-4-carboxylic acid
FORMUL      9PA    C20 H30 N2 O5

RESIDUE   9PB     94
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CBS    3 CBT  CBR  H6
CONECT      CBT    3 CBS  CBY  CBU
CONECT      CBY    3 CBT  CBX  H7
CONECT      CBX    3 CBY  CBW  H8
CONECT      CBW    3 CBX  CBV  H9
CONECT      CBV    3 CBW  CBU  H10
CONECT      CBU    3 CBT  CBV  CBP
CONECT      CBP    3 CBU  CBQ  H11
CONECT      CBQ    3 CBP  CBR  H12
CONECT      CBR    3 CBS  CBQ  CBN
CONECT      CBN    4 CBR  OBO  H13  H14
CONECT      OBO    2 CBN  CBM
CONECT      CBM    4 OBO  CBL  H15  H16
CONECT      CBL    3 CBM  CBH  NBK
CONECT      CBH    3 CBL  NBI  H17
CONECT      NBK    2 CBL  NBJ
CONECT      NBJ    2 NBK  NBI
CONECT      NBI    3 CBH  NBJ  CAG
CONECT      CAG    4 NBI  CAK  OAY  H18
CONECT      CAK    4 CAG  OBA  CAL  H19
CONECT      OBA    2 CAK  H20
CONECT      OAY    2 CAG  CAI
CONECT      CAI    4 OAY  CAJ  CAH  H21
CONECT      CAJ    4 CAI  OBB  H22  H23
CONECT      OBB    2 CAJ  H24
CONECT      CAH    4 CAI  OAZ  CAL  H25
CONECT      OAZ    2 CAH  H26
CONECT      CAL    4 CAK  CAH  O1   H27
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   C2   O5   H28
CONECT      C2     4 C3   C1   O2   H29
CONECT      O2     2 C2   H30
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H31
CONECT      O4     2 C4   H32
CONECT      O3     2 C3   CAM
CONECT      CAM    4 O3   OBD  CAQ  H33
CONECT      OBD    2 CAM  CAO
CONECT      CAO    4 OBD  CAP  CAN  H34
CONECT      CAP    4 CAO  OBG  H35  H36
CONECT      OBG    2 CAP  H37
CONECT      CAN    4 CAO  OBE  CAR  H38
CONECT      OBE    2 CAN  H39
CONECT      CAR    4 CAN  OBC  CAQ  H40
CONECT      OBC    2 CAR  H41
CONECT      CAQ    4 CAM  CAR  OBF  H42
CONECT      OBF    2 CAQ  H43
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBS
CONECT      H7     1 CBY
CONECT      H8     1 CBX
CONECT      H9     1 CBW
CONECT      H10    1 CBV
CONECT      H11    1 CBP
CONECT      H12    1 CBQ
CONECT      H13    1 CBN
CONECT      H14    1 CBN
CONECT      H15    1 CBM
CONECT      H16    1 CBM
CONECT      H17    1 CBH
CONECT      H18    1 CAG
CONECT      H19    1 CAK
CONECT      H20    1 OBA
CONECT      H21    1 CAI
CONECT      H22    1 CAJ
CONECT      H23    1 CAJ
CONECT      H24    1 OBB
CONECT      H25    1 CAH
CONECT      H26    1 OAZ
CONECT      H27    1 CAL
CONECT      H28    1 C1
CONECT      H29    1 C2
CONECT      H30    1 O2
CONECT      H31    1 O6
CONECT      H32    1 O4
CONECT      H33    1 CAM
CONECT      H34    1 CAO
CONECT      H35    1 CAP
CONECT      H36    1 CAP
CONECT      H37    1 OBG
CONECT      H38    1 CAN
CONECT      H39    1 OBE
CONECT      H40    1 CAR
CONECT      H41    1 OBC
CONECT      H42    1 CAQ
CONECT      H43    1 OBF
END   
HET    9PB             94
HETNAM     9PB (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 9PB ~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{
HETNAM   3 9PB R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(nap
HETNAM   4 9PB hthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(
HETNAM   5 9PB oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-o
HETNAM   6 9PB xane-3,4,5-triol
FORMUL      9PB    C32 H43 N3 O16

RESIDUE   9PC     31
CONECT      C11    3 C12  C10  CL
CONECT      C12    3 C11  C8   H1
CONECT      N      3 C    H2   H3
CONECT      C13    3 C1   F1   C5
CONECT      C1     3 C13  C2   C
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H4
CONECT      F1     1 C13
CONECT      C      3 N    C1   O
CONECT      O      1 C
CONECT      C5     3 C13  C4   O1
CONECT      C4     3 C3   C5   H5
CONECT      F      1 C2
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   H6   H7
CONECT      C7     3 C6   S    N1
CONECT      S      2 C7   C9
CONECT      C9     3 S    N2   C8
CONECT      N2     2 C9   C10
CONECT      C10    3 C11  N2   H8
CONECT      CL     1 C11
CONECT      C8     3 C12  C9   N1
CONECT      N1     2 C7   C8
CONECT      H1     1 C12
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C10
END   
HET    9PC             31
HETSYN     9PC PC190723
HETNAM     9PC 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2
HETNAM   2 9PC ,6-difluorobenzamide
FORMUL      9PC    C14 H8 Cl1 F2 N3 O2 S1

RESIDUE   9PD     47
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  H12  H13
CONECT      C07    4 C06  C08  H14  H15
CONECT      C08    4 C07  C09  H16  H17
CONECT      C09    4 C08  C10  H18  H19
CONECT      C10    4 C09  C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  P13  H24  H25
CONECT      P13    4 C12  C14  C15  O16
CONECT      C14    4 P13  H26  H27  H28
CONECT      C15    4 P13  H29  H30  H31
CONECT      O16    1 P13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C15
END   
HET    9PD             47
HETSYN     9PD APO-12
HETNAM     9PD Dodecyldimethylphosphine oxide
FORMUL      9PD    C14 H31 O1 P1

RESIDUE   9PE    100
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN   HNA
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    2 P   HO14
CONECT      C11    4 O13  C12  H11 H11A
CONECT      C12    4 N    C11  H12 H12A
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      C2C    4 C2B  C2D  H2C H2CA
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  C2F  H2E H2EA
CONECT      C2F    4 C2E  C2G  H2F H2FA
CONECT      C2G    4 C2F  C2H  H2G H2GA
CONECT      C2H    4 C2G  C2I  H2H H2HA
CONECT      C2I    4 C2H  H2I H2IA H2IB
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HO14    1 O14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT      H2F    1 C2F
CONECT     H2FA    1 C2F
CONECT      H2G    1 C2G
CONECT     H2GA    1 C2G
CONECT      H2H    1 C2H
CONECT     H2HA    1 C2H
CONECT      H2I    1 C2I
CONECT     H2IA    1 C2I
CONECT     H2IB    1 C2I
END   
HET    9PE            100
HETSYN     9PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     9PE (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-
HETNAM   2 9PE [(heptanoyloxy)methyl]ethyl octadecanoate
FORMUL      9PE    C30 H60 N1 O8 P1

RESIDUE   9PF     61
CONECT      CAP    4 CBD  H1   H2   H3
CONECT      CAQ    4 CBE  H4   H5   H6
CONECT      CBB    3 CBA  NAY  CBC
CONECT      CBA    3 CBB  CAZ  N
CONECT      CAZ    3 CBA  CBE  H7
CONECT      CAM    4 CAL  NAY  H8   H9
CONECT      PAD    4 OAB  OAC  OAA  OAH
CONECT      OAB    1 PAD
CONECT      OAE    2 CAK  H10
CONECT      OAC    2 PAD  H11
CONECT      CAL    4 CAM  CAK  OAG  H12
CONECT      CAT    3 NAU  OAO  NAS
CONECT      CAI    4 CAJ  OAH  H13  H14
CONECT      CAJ    4 CAI  OAF  CAK  H15
CONECT      OAA    2 PAD  H16
CONECT      OAH    2 PAD  CAI
CONECT      OAF    2 CAJ  H17
CONECT      CAK    4 OAE  CAL  CAJ  H18
CONECT      OAG    2 CAL  H19
CONECT      NAY    3 CBB  CAM  CAX
CONECT      CBC    3 CBB  CBD  H20
CONECT      CBD    3 CAP  CBC  CBE
CONECT      CBE    3 CAQ  CAZ  CBD
CONECT      N      3 CBA  CBF  CA
CONECT      CBF    4 N    CBH  OBG  H21
CONECT      CBH    4 CBF  FBI  H22  H23
CONECT      FBI    1 CBH
CONECT      OBG    2 CBF  H24
CONECT      CA     3 N    CAX  C
CONECT      CAX    3 NAY  CA   NAU
CONECT      NAU    3 CAT  CAX  H25
CONECT      OAO    1 CAT
CONECT      NAS    3 CAT  C    H26
CONECT      C      3 CA   NAS  O
CONECT      O      1 C
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAZ
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 OAE
xxCONECT      H11    1 OAC
CONECT      H12    1 CAL
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
xxCONECT      H16    1 OAA
CONECT      H17    1 OAF
CONECT      H18    1 CAK
CONECT      H19    1 OAG
CONECT      H20    1 CBC
CONECT      H21    1 CBF
CONECT      H22    1 CBH
CONECT      H23    1 CBH
CONECT      H24    1 OBG
CONECT      H25    1 NAU
CONECT      H26    1 NAS
END   
HET    9PF             61
HETNAM     9PF 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethy
HETNAM   2 9PF l-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-y
HETNAM   3 9PF l}-5-O-phosphono-D-ribitol
FORMUL      9PF    C19 H26 F1 N4 O10 P1

RESIDUE   9PG     36
CONECT      C6     4 C5   O6   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O1   O5   H1
CONECT      O8     1 N
CONECT      N      3 O8   O7   C9
CONECT      O7     1 N
CONECT      C9     3 N    C14  C10
CONECT      C14    3 C9   C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  O1
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  H11
CONECT      O1     2 C1   C12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    9PG             36
HETSYN     9PG 4-nitrophenyl alpha-D-galactoside; 4-nitrophenyl D-gala
HETSYN   2 9PG ctoside; 4-nitrophenyl galactoside
HETNAM     9PG 4-nitrophenyl alpha-D-galactopyranoside
FORMUL      9PG    C12 H15 N1 O8

RESIDUE   9PH     88
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CBQ    3 CBS  CBP  H6
CONECT      CBS    3 CBQ  CBV  H7
CONECT      CBV    3 CBS  CBT  H8
CONECT      CBT    3 CBV  CBR  H9
CONECT      CBR    3 CBT  CBP  H10
CONECT      CBP    3 CBQ  CBR  CBN
CONECT      CBN    4 CBP  OBO  H11  H12
CONECT      OBO    2 CBN  CBM
CONECT      CBM    4 OBO  CBI  H13  H14
CONECT      CBI    3 CBM  CBH  NBL
CONECT      CBH    3 CBI  NBJ  H15
CONECT      NBL    2 CBI  NBK
CONECT      NBK    2 NBL  NBJ
CONECT      NBJ    3 CBH  NBK  CAM
CONECT      CAM    4 NBJ  CAL  OBE  H16
CONECT      CAL    4 CAM  OBB  CAK  H17
CONECT      OBB    2 CAL  H18
CONECT      OBE    2 CAM  CAN
CONECT      CAN    4 OBE  CAR  CAO  H19
CONECT      CAR    4 CAN  OAU  H20  H21
CONECT      OAU    2 CAR  H22
CONECT      CAO    4 CAN  OBA  CAK  H23
CONECT      OBA    2 CAO  H24
CONECT      CAK    4 CAL  CAO  OBG  H25
CONECT      OBG    2 CAK  CAH
CONECT      CAH    4 OBG  CAG  OBD  H26
CONECT      CAG    4 CAH  OAZ  CAF  H27
CONECT      OAZ    2 CAG  H28
CONECT      OBD    2 CAH  CAI
CONECT      CAI    4 OBD  CAQ  CAJ  H29
CONECT      CAQ    4 CAI  OAT  H30  H31
CONECT      OAT    2 CAQ  H32
CONECT      CAJ    4 CAI  OAY  CAF  H33
CONECT      OAY    2 CAJ  H34
CONECT      CAF    4 CAG  CAJ  O1   H35
CONECT      O1     2 CAF  C1
CONECT      C1     4 O1   O5   C2   H36
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H37
CONECT      O4     2 C4   H38
CONECT      O3     2 C3   H39
CONECT      C2     4 C3   C1   O2   H40
CONECT      O2     2 C2   H41
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBQ
CONECT      H7     1 CBS
CONECT      H8     1 CBV
CONECT      H9     1 CBT
CONECT      H10    1 CBR
CONECT      H11    1 CBN
CONECT      H12    1 CBN
CONECT      H13    1 CBM
CONECT      H14    1 CBM
CONECT      H15    1 CBH
CONECT      H16    1 CAM
CONECT      H17    1 CAL
CONECT      H18    1 OBB
CONECT      H19    1 CAN
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 OAU
CONECT      H23    1 CAO
CONECT      H24    1 OBA
CONECT      H25    1 CAK
CONECT      H26    1 CAH
CONECT      H27    1 CAG
CONECT      H28    1 OAZ
CONECT      H29    1 CAI
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 OAT
CONECT      H33    1 CAJ
CONECT      H34    1 OAY
CONECT      H35    1 CAF
CONECT      H36    1 C1
CONECT      H37    1 O6
CONECT      H38    1 O4
CONECT      H39    1 O3
CONECT      H40    1 C2
CONECT      H41    1 O2
END   
HET    9PH             88
HETNAM     9PH (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 9PH ~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{
HETNAM   3 9PH R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(o
HETNAM   4 9PH xidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]
HETNAM   5 9PH oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,
HETNAM   6 9PH 5-triol
FORMUL      9PH    C28 H41 N3 O16

RESIDUE   9PI     48
CONECT      O01    1 P02
CONECT      P02    4 O01  O03  O08  O37
CONECT      O03    2 P02  P04
CONECT      P04    4 O03  O05  O06  O07
CONECT      O05    1 P04
CONECT      O06    2 P04  H1
CONECT      O07    2 P04  H2
CONECT      O08    2 P02  P09
CONECT      P09    4 O08  O10  O11  O36
CONECT      O10    2 P09  H3
CONECT      O11    2 P09  P12
CONECT      P12    4 O11  O13  O14  O35
CONECT      O13    2 P12  H4
CONECT      O14    2 P12  P15
CONECT      P15    4 O14  O16  O17  O34
CONECT      O16    1 P15
CONECT      O17    2 P15  P18
CONECT      P18    4 O17  O19  O20  O33
CONECT      O19    2 P18  H5
CONECT      O20    2 P18  P21
CONECT      P21    4 O20  O22  O23  O32
CONECT      O22    2 P21  H6
CONECT      O23    2 P21  P24
CONECT      P24    4 O23  O25  O30  O31
CONECT      O25    2 P24  P26
CONECT      P26    4 O25  O27  O28  O29
CONECT      O27    2 P26  H7
CONECT      O28    1 P26
CONECT      O29    2 P26  H8
CONECT      O30    1 P24
CONECT      O31    2 P24  H9
CONECT      O32    1 P21
CONECT      O33    1 P18
CONECT      O34    2 P15  H10
CONECT      O35    1 P12
CONECT      O36    1 P09
CONECT      O37    2 P02  H11
xxCONECT      H1     1 O06
xxCONECT      H2     1 O07
xxCONECT      H3     1 O10
xxCONECT      H4     1 O13
xxCONECT      H5     1 O19
xxCONECT      H6     1 O22
xxCONECT      H7     1 O27
xxCONECT      H8     1 O29
xxCONECT      H9     1 O31
xxCONECT      H10    1 O34
xxCONECT      H11    1 O37
END   
HET    9PI             48
HETNAM     9PI bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphory
HETNAM   2 9PI l]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
FORMUL      9PI    H11 O28 P9

RESIDUE   9PJ     51
CONECT      O2     1 C21
CONECT      C21    3 O2   N3   C20
CONECT      N3     2 C21  C1
CONECT      C1     3 N3   C    C2
CONECT      C      4 C1   H1   H2   H3
CONECT      C20    3 C21  F6   C19
CONECT      F6     1 C20
CONECT      C19    3 C20  C2   H4
CONECT      C2     4 C1   C19  C3   H5
CONECT      C3     4 C2   N    H6   H7
CONECT      N      3 C3   C16  C4
CONECT      C16    3 N    O1   C6
CONECT      O1     1 C16
CONECT      C6     3 C16  C5   O
CONECT      C5     3 C6   C17  N1
CONECT      C17    4 C5   F3   C18  F2
CONECT      F3     1 C17
CONECT      C18    4 C17  F5   F4   H8
CONECT      F5     1 C18
CONECT      F4     1 C18
CONECT      F2     1 C17
CONECT      N1     2 C5   C4
CONECT      C4     3 N    N1   H9
CONECT      O      2 C6   C7
CONECT      C7     3 O    C13  C8
CONECT      C13    3 C7   C14  C11
CONECT      C14    4 C13  H10  H11  H12
CONECT      C11    3 C13  C12  C10
CONECT      C12    2 C11  N2
CONECT      N2     1 C12
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C10  C8   C15
CONECT      C8     3 C7   C9   H14
CONECT      C15    4 C9   F    F1   H15
CONECT      F      1 C15
CONECT      F1     1 C15
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C19
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C18
CONECT      H9     1 C4
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C10
CONECT      H14    1 C8
CONECT      H15    1 C15
END   
HET    9PJ             51
HETNAM     9PJ 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo
HETNAM   2 9PJ -3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetra
HETNAM   3 9PJ fluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylben
HETNAM   4 9PJ zonitrile
FORMUL      9PJ    C22 H15 F7 N4 O3

RESIDUE   9PK     85
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CBT    3 CBS  CBP  H6
CONECT      CBS    3 CBT  CBR  H7
CONECT      CBR    3 CBS  SBQ  H8
CONECT      SBQ    2 CBR  CBP
CONECT      CBP    3 CBT  SBQ  CBN
CONECT      CBN    4 CBP  OBO  H9   H10
CONECT      OBO    2 CBN  CBM
CONECT      CBM    4 OBO  CBL  H11  H12
CONECT      CBL    3 CBM  CBH  NBK
CONECT      CBH    3 CBL  NBI  H13
CONECT      NBK    2 CBL  NBJ
CONECT      NBJ    2 NBK  NBI
CONECT      NBI    3 CBH  NBJ  CAG
CONECT      CAG    4 NBI  CAK  OAY  H14
CONECT      CAK    4 CAG  OBA  CAL  H15
CONECT      OBA    2 CAK  H16
CONECT      OAY    2 CAG  CAI
CONECT      CAI    4 OAY  CAJ  CAH  H17
CONECT      CAJ    4 CAI  OBB  H18  H19
CONECT      OBB    2 CAJ  H20
CONECT      CAH    4 CAI  OAZ  CAL  H21
CONECT      OAZ    2 CAH  H22
CONECT      CAL    4 CAK  CAH  O1   H23
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   C2   O5   H24
CONECT      C2     4 C3   C1   O2   H25
CONECT      O2     2 C2   H26
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H27
CONECT      O4     2 C4   H28
CONECT      O3     2 C3   CAM
CONECT      CAM    4 O3   OBD  CAQ  H29
CONECT      OBD    2 CAM  CAO
CONECT      CAO    4 OBD  CAP  CAN  H30
CONECT      CAP    4 CAO  OBG  H31  H32
CONECT      OBG    2 CAP  H33
CONECT      CAN    4 CAO  OBE  CAR  H34
CONECT      OBE    2 CAN  H35
CONECT      CAR    4 CAN  OBC  CAQ  H36
CONECT      OBC    2 CAR  H37
CONECT      CAQ    4 CAM  CAR  OBF  H38
CONECT      OBF    2 CAQ  H39
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBT
CONECT      H7     1 CBS
CONECT      H8     1 CBR
CONECT      H9     1 CBN
CONECT      H10    1 CBN
CONECT      H11    1 CBM
CONECT      H12    1 CBM
CONECT      H13    1 CBH
CONECT      H14    1 CAG
CONECT      H15    1 CAK
CONECT      H16    1 OBA
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 OBB
CONECT      H21    1 CAH
CONECT      H22    1 OAZ
CONECT      H23    1 CAL
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 O2
CONECT      H27    1 O6
CONECT      H28    1 O4
CONECT      H29    1 CAM
CONECT      H30    1 CAO
CONECT      H31    1 CAP
CONECT      H32    1 CAP
CONECT      H33    1 OBG
CONECT      H34    1 CAN
CONECT      H35    1 OBE
CONECT      H36    1 CAR
CONECT      H37    1 OBC
CONECT      H38    1 CAQ
CONECT      H39    1 OBF
END   
HET    9PK             85
HETNAM     9PK (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 9PK ~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{
HETNAM   3 9PK R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(o
HETNAM   4 9PK xidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazo
HETNAM   5 9PK l-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxa
HETNAM   6 9PK ne-3,4,5-triol
FORMUL      9PK    C26 H39 N3 O16 S1

RESIDUE   9PL     31
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   C7
CONECT      C6     4 N1   H6   H6A  H6B
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  O15
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      O15    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    9PL             31
HETSYN     9PL PILOCARPINE
HETNAM     9PL (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]di
HETNAM   2 9PL hydrofuran-2(3H)-one
FORMUL      9PL    C11 H16 N2 O2

RESIDUE   9PM     41
CONECT      N28    1 C27
CONECT      C27    2 N28  C24
CONECT      C24    3 C27  C23  C25
CONECT      C23    3 C24  CL2  C22
CONECT      CL2    1 C23
CONECT      C22    3 C23  C21  H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  C21  H3
CONECT      C21    3 C22  C26  C14
CONECT      C14    4 C21  C13  H4   H5
CONECT      C13    4 C14  N12  H6   H7
CONECT      N12    3 C13  C11  H8
CONECT      C11    4 N12  C08  H10  H11
CONECT      C08    3 C11  C09  C07
CONECT      C09    3 C08  C10  H12
CONECT      C07    3 C08  C06  H13
CONECT      C06    3 C07  C05  H14
CONECT      C05    3 C06  C04  C10
CONECT      C04    3 C05  C03  H15
CONECT      C03    3 C04  C02  H16
CONECT      C02    3 C03  N02  N01
CONECT      N02    3 C02  H17  H18
CONECT      N01    2 C02  C10
CONECT      C10    3 C09  C05  N01
CONECT      H1     1 C22
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C09
CONECT      H13    1 C07
CONECT      H14    1 C06
CONECT      H15    1 C04
CONECT      H16    1 C03
CONECT      H17    1 N02
CONECT      H18    1 N02
END   
HET    9PM             41
HETNAM     9PM 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlo
HETNAM   2 9PM robenzonitrile
FORMUL      9PM    C19 H17 Cl1 N4

RESIDUE   9PN     90
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CBP    3 CBO  NBQ  H6
CONECT      CBO    3 CBP  CBT  H7
CONECT      CBT    3 CBO  CBS  H8
CONECT      CBS    3 CBT  CBR  H9
CONECT      CBR    3 CBS  NBQ  H10
CONECT      NBQ    3 CBP  CBR  CBN
CONECT      CBN    4 NBQ  CBU  H11  H12
CONECT      CBU    4 CBN  CBM  H13  H14
CONECT      CBM    4 CBU  CBL  H15  H16
CONECT      CBL    3 CBM  CBH  NBK
CONECT      CBH    3 CBL  NBI  H17
CONECT      NBK    2 CBL  NBJ
CONECT      NBJ    2 NBK  NBI
CONECT      NBI    3 CBH  NBJ  CAG
CONECT      CAG    4 NBI  CAK  OAY  H18
CONECT      CAK    4 CAG  OBA  CAL  H19
CONECT      OBA    2 CAK  H20
CONECT      OAY    2 CAG  CAI
CONECT      CAI    4 OAY  CAJ  CAH  H21
CONECT      CAJ    4 CAI  OBB  H22  H23
CONECT      OBB    2 CAJ  H24
CONECT      CAH    4 CAI  OAZ  CAL  H25
CONECT      OAZ    2 CAH  H26
CONECT      CAL    4 CAK  CAH  O1   H27
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   C2   O5   H28
CONECT      C2     4 C3   C1   O2   H29
CONECT      O2     2 C2   H30
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H31
CONECT      O4     2 C4   H32
CONECT      O3     2 C3   CAM
CONECT      CAM    4 O3   OBD  CAQ  H33
CONECT      OBD    2 CAM  CAO
CONECT      CAO    4 OBD  CAP  CAN  H34
CONECT      CAP    4 CAO  OBG  H35  H36
CONECT      OBG    2 CAP  H37
CONECT      CAN    4 CAO  OBE  CAR  H38
CONECT      OBE    2 CAN  H39
CONECT      CAR    4 CAN  OBC  CAQ  H40
CONECT      OBC    2 CAR  H41
CONECT      CAQ    4 CAM  CAR  OBF  H42
CONECT      OBF    2 CAQ  H43
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBP
CONECT      H7     1 CBO
CONECT      H8     1 CBT
CONECT      H9     1 CBS
CONECT      H10    1 CBR
CONECT      H11    1 CBN
CONECT      H12    1 CBN
CONECT      H13    1 CBU
CONECT      H14    1 CBU
CONECT      H15    1 CBM
CONECT      H16    1 CBM
CONECT      H17    1 CBH
CONECT      H18    1 CAG
CONECT      H19    1 CAK
CONECT      H20    1 OBA
CONECT      H21    1 CAI
CONECT      H22    1 CAJ
CONECT      H23    1 CAJ
CONECT      H24    1 OBB
CONECT      H25    1 CAH
CONECT      H26    1 OAZ
CONECT      H27    1 CAL
CONECT      H28    1 C1
CONECT      H29    1 C2
CONECT      H30    1 O2
CONECT      H31    1 O6
CONECT      H32    1 O4
CONECT      H33    1 CAM
CONECT      H34    1 CAO
CONECT      H35    1 CAP
CONECT      H36    1 CAP
CONECT      H37    1 OBG
CONECT      H38    1 CAN
CONECT      H39    1 OBE
CONECT      H40    1 CAR
CONECT      H41    1 OBC
CONECT      H42    1 CAQ
CONECT      H43    1 OBF
END   
HET    9PN             90
HETNAM     9PN (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 9PN ~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{
HETNAM   3 9PN R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(o
HETNAM   4 9PN xidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazo
HETNAM   5 9PN l-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxa
HETNAM   6 9PN ne-3,4,5-triol
FORMUL      9PN    C28 H43 N4 O15 1+

RESIDUE   9PO     12
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 N2   C6   H1
CONECT      N2     3 C1   O8   C3
CONECT      O8     1 N2
CONECT      C3     3 C4   N2   H3
CONECT      C6     3 C5   C1   H6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    9PO             12
HETNAM     9PO PYRIDINE-N-OXIDE
FORMUL      9PO    C5 H5 N1 O1

RESIDUE   9PP     33
CONECT      N9     3 C8   C4   C10
CONECT      C8     3 N9   N7   H81
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12  O13 H111
CONECT      C12    4 C11 H121 H122 H123
CONECT      O13    2 C11  C14
CONECT      P      4 C14  O2P  O3P  O1P
CONECT      C14    4 O13  P   H141 H142
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O1P    1 P
CONECT      H81    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    9PP             33
HETNAM     9PP 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE
FORMUL      9PP    C9 H13 N6 O4 P1 2-

RESIDUE   9PQ     55
CONECT      O24    1 C23
CONECT      C23    3 O24  N25  C16
CONECT      N25    3 C23  C26  H1
CONECT      C26    4 N25  C27  H2   H3
CONECT      C27    4 C26  N7   H4   H5
CONECT      N7     3 C27  C12  C8
CONECT      C12    4 N7   C11  H7   H8
CONECT      C11    4 C12  O10  H9   H10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H11  H12
CONECT      C8     4 N7   C9   H13  H14
CONECT      C16    3 C23  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C19
CONECT      C19    3 C13  C2   C20
CONECT      C2     3 C19  C1   C3
CONECT      C20    3 C19  C28  C21
CONECT      C28    4 C20  O29  H19  H20
CONECT      O29    2 C28  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C1   H23
CONECT      C1     3 C2   C22  C6
CONECT      C6     3 C1   C5   H24
CONECT      C5     3 C6   C4   H25
CONECT      C4     3 C5   C3   H26
CONECT      C3     3 C2   C4   H27
CONECT      H1     1 N25
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 O29
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C6
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C3
END   
HET    9PQ             55
HETNAM     9PQ 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-
HETNAM   2 9PQ yl)ethyl]benzamide
FORMUL      9PQ    C24 H26 N2 O3

RESIDUE   9PR     21
CONECT      C      3 O    CA   N1
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C    C1   HN1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
END   
HET    9PR             21
HETNAM     9PR N-methyl-L-prolinamide
FORMUL      9PR    C6 H12 N2 O1

RESIDUE   9PS     34
CONECT      C1     3 C2   C10  C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C1   C9   H6
CONECT      C15    3 C16  C4   H7
CONECT      C16    3 C15  C17  H8
CONECT      C19    3 C20  C18  H9
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C21  C17  H10
CONECT      O23    2 C20  H11
CONECT      O24    2 C21  H12
CONECT      C18    3 C19  C17  H13
CONECT      C17    3 C16  C22  C18
CONECT      C4     3 C3   C15  C5
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C1   C7   C5
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 O23
CONECT      H12    1 O24
CONECT      H13    1 C18
CONECT      H14    1 C5
END   
HET    9PS             34
HETNAM     9PS 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
FORMUL      9PS    C18 H14 O2

RESIDUE   9PT     96
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CBR    3 CBS  NBQ  H6
CONECT      CBS    3 CBR  CBP  H7
CONECT      CBP    3 CBS  CBT  H8
CONECT      CBT    3 CBP  CBY  CBU
CONECT      CBY    3 CBT  CBX  H9
CONECT      CBX    3 CBY  CBW  H10
CONECT      CBW    3 CBX  CBV  H11
CONECT      CBV    3 CBW  CBU  H12
CONECT      CBU    3 CBT  CBV  NBQ
CONECT      NBQ    3 CBR  CBU  CBN
CONECT      CBN    4 NBQ  CBO  H13  H14
CONECT      CBO    4 CBN  CAA  H15  H16
CONECT      CAA    4 CBO  CAB  H17  H18
CONECT      CAB    3 CAA  CAC  NAD
CONECT      CAC    3 CAB  NAF  H19
CONECT      NAD    2 CAB  NAE
CONECT      NAE    2 NAD  NAF
CONECT      NAF    3 CAC  NAE  C1
CONECT      C1     4 NAF  C2   O5   H20
CONECT      C2     4 C3   C1   O2   H21
CONECT      O2     2 C2   H22
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H23
CONECT      O4     2 C4   H24
CONECT      O3     2 C3   CAR
CONECT      CAR    4 O3   CAS  OAU  H25
CONECT      CAS    4 CAR  OAT  CBA  H26
CONECT      OAT    2 CAS  H27
CONECT      OAU    2 CAR  CAV
CONECT      CAV    4 OAU  CAW  CAY  H28
CONECT      CAW    4 CAV  OAX  H29  H30
CONECT      OAX    2 CAW  H31
CONECT      CAY    4 CAV  OAZ  CBA  H32
CONECT      OAZ    2 CAY  H33
CONECT      CBA    4 CAS  CAY  OBB  H34
CONECT      OBB    2 CBA  CBC
CONECT      CBC    4 OBB  OBD  CBL  H35
CONECT      OBD    2 CBC  CBE
CONECT      CBE    4 OBD  CBF  CBH  H36
CONECT      CBF    4 CBE  OBG  H37  H38
CONECT      OBG    2 CBF  H39
CONECT      CBH    4 CBE  OBI  CBJ  H40
CONECT      OBI    2 CBH  H41
CONECT      CBJ    4 CBH  OBK  CBL  H42
CONECT      OBK    2 CBJ  H43
CONECT      CBL    4 CBC  CBJ  OBM  H44
CONECT      OBM    2 CBL  H45
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBR
CONECT      H7     1 CBS
CONECT      H8     1 CBP
CONECT      H9     1 CBY
CONECT      H10    1 CBX
CONECT      H11    1 CBW
CONECT      H12    1 CBV
CONECT      H13    1 CBN
CONECT      H14    1 CBN
CONECT      H15    1 CBO
CONECT      H16    1 CBO
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAC
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 O2
CONECT      H23    1 O6
CONECT      H24    1 O4
CONECT      H25    1 CAR
CONECT      H26    1 CAS
CONECT      H27    1 OAT
CONECT      H28    1 CAV
CONECT      H29    1 CAW
CONECT      H30    1 CAW
CONECT      H31    1 OAX
CONECT      H32    1 CAY
CONECT      H33    1 OAZ
CONECT      H34    1 CBA
CONECT      H35    1 CBC
CONECT      H36    1 CBE
CONECT      H37    1 CBF
CONECT      H38    1 CBF
CONECT      H39    1 OBG
CONECT      H40    1 CBH
CONECT      H41    1 OBI
CONECT      H42    1 CBJ
CONECT      H43    1 OBK
CONECT      H44    1 CBL
CONECT      H45    1 OBM
END   
HET    9PT             96
HETNAM     9PT (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 9PT ~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{
HETNAM   3 9PT R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(o
HETNAM   4 9PT xidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triaz
HETNAM   5 9PT ol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-ox
HETNAM   6 9PT ane-3,4,5-triol
FORMUL      9PT    C32 H45 N4 O15 1+

RESIDUE   9PW     91
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CBQ    3 CBP  CBR  H6
CONECT      CBP    3 CBQ  CBU  H7
CONECT      CBU    3 CBP  NBV  CBT
CONECT      NBV    3 CBU  OBX  OBW
CONECT      OBX    2 NBV  H41
CONECT      OBW    1 NBV
CONECT      CBT    3 CBU  CBS  H8
CONECT      CBS    3 CBT  CBR  H9
CONECT      CBR    3 CBQ  CBS  CBN
CONECT      CBN    4 CBR  OBO  H10  H11
CONECT      OBO    2 CBN  CBM
CONECT      CBM    4 OBO  CBL  H12  H13
CONECT      CBL    3 CBM  CBH  NBK
CONECT      CBH    3 CBL  NBI  H14
CONECT      NBK    2 CBL  NBJ
CONECT      NBJ    2 NBK  NBI
CONECT      NBI    3 CBH  NBJ  CAG
CONECT      CAG    4 NBI  CAK  OAY  H15
CONECT      CAK    4 CAG  OBA  CAL  H16
CONECT      OBA    2 CAK  H17
CONECT      OAY    2 CAG  CAI
CONECT      CAI    4 OAY  CAJ  CAH  H18
CONECT      CAJ    4 CAI  OBB  H19  H20
CONECT      OBB    2 CAJ  H21
CONECT      CAH    4 CAI  OAZ  CAL  H22
CONECT      OAZ    2 CAH  H23
CONECT      CAL    4 CAK  CAH  O1   H24
CONECT      O1     2 CAL  C1
CONECT      C1     4 O1   C2   O5   H25
CONECT      C2     4 C3   C1   O2   H26
CONECT      O2     2 C2   H27
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H28
CONECT      O4     2 C4   H29
CONECT      O3     2 C3   CAM
CONECT      CAM    4 O3   OBD  CAQ  H30
CONECT      OBD    2 CAM  CAO
CONECT      CAO    4 OBD  CAP  CAN  H31
CONECT      CAP    4 CAO  OBG  H32  H33
CONECT      OBG    2 CAP  H34
CONECT      CAN    4 CAO  OBE  CAR  H35
CONECT      OBE    2 CAN  H36
CONECT      CAR    4 CAN  OBC  CAQ  H37
CONECT      OBC    2 CAR  H38
CONECT      CAQ    4 CAM  CAR  OBF  H39
CONECT      OBF    2 CAQ  H40
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBQ
CONECT      H7     1 CBP
CONECT      H8     1 CBT
CONECT      H9     1 CBS
CONECT      H10    1 CBN
CONECT      H11    1 CBN
CONECT      H12    1 CBM
CONECT      H13    1 CBM
CONECT      H14    1 CBH
CONECT      H15    1 CAG
CONECT      H16    1 CAK
CONECT      H17    1 OBA
CONECT      H18    1 CAI
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 OBB
CONECT      H22    1 CAH
CONECT      H23    1 OAZ
CONECT      H24    1 CAL
CONECT      H25    1 C1
CONECT      H26    1 C2
CONECT      H27    1 O2
CONECT      H28    1 O6
CONECT      H29    1 O4
CONECT      H30    1 CAM
CONECT      H31    1 CAO
CONECT      H32    1 CAP
CONECT      H33    1 CAP
CONECT      H34    1 OBG
CONECT      H35    1 CAN
CONECT      H36    1 OBE
CONECT      H37    1 CAR
CONECT      H38    1 OBC
CONECT      H39    1 CAQ
CONECT      H40    1 OBF
CONECT      H41    1 OBX
END   
HET    9PW             91
HETNAM     9PW [4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethy
HETNAM   2 9PW l)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)
HETNAM   3 9PW -4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3
HETNAM   4 9PW ,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-
HETNAM   5 9PW 2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl
HETNAM   6 9PW ]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium
FORMUL      9PW    C28 H41 N4 O18 1+

RESIDUE   9PX     62
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  NAR
CONECT      CAE    3 CAD  CAF  NAI
CONECT      CAF    3 CAE  CAG  H5
CONECT      CAG    3 CAB  CAF  CAH
CONECT      CAH    4 CAG  H6   H7   H8
CONECT      CAJ    3 CAQ  NAI  NAK
CONECT      CAL    3 NAK  NAN  OAM
CONECT      CAO    3 CAQ  NAN  OAP
CONECT      CAQ    4 CAJ  CAO  NAR  OBJ
CONECT      CAS    4 CAT  NAI  H9   H10
CONECT      CAT    4 CAS  CAU  OBE  H11
CONECT      CAU    4 CAT  CAV  OBD  H12
CONECT      CAV    4 CAU  CAW  OBC  H13
CONECT      CAW    4 CAV  OAX  H14  H15
CONECT      CBF    3 OBG  OBH  OBI
CONECT      CBK    4 OBG  H16  H17  H18
CONECT      NAI    3 CAE  CAJ  CAS
CONECT      NAK    2 CAJ  CAL
CONECT      NAN    3 CAL  CAO  H19
CONECT      NAR    3 CAD  CAQ  H20
CONECT      OAM    1 CAL
CONECT      OAP    1 CAO
CONECT      OAX    2 CAW  PAY
CONECT      OAZ    2 PAY  H21
CONECT      OBA    1 PAY
CONECT      OBB    2 PAY  H22
CONECT      OBC    2 CAV  H23
CONECT      OBD    2 CAU  H24
CONECT      OBE    2 CAT  H25
CONECT      OBG    2 CBF  CBK
CONECT      OBH    1 CBF
CONECT      OBI    2 CBF  OBJ
CONECT      OBJ    2 CAQ  OBI
CONECT      PAY    4 OAX  OAZ  OBA  OBB
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CBK
CONECT      H17    1 CBK
CONECT      H18    1 CBK
CONECT      H19    1 NAN
CONECT      H20    1 NAR
xxCONECT      H21    1 OAZ
xxCONECT      H22    1 OBB
CONECT      H23    1 OBC
CONECT      H24    1 OBD
CONECT      H25    1 OBE
END   
HET    9PX             62
HETNAM     9PX 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimet
HETNAM   2 9PX hyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H
HETNAM   3 9PX )-yl]-5-O-phosphono-D-ribitol
FORMUL      9PX    C19 H25 N4 O13 P1

RESIDUE   9PY     26
CONECT      OAB    1 CAI
CONECT      CAI    3 OAB  OAD  CAN
CONECT      OAD    2 CAI  HAD
CONECT      CAN    4 CAI  OAG  CAH  CAK
CONECT      OAG    2 CAN  HAG
CONECT      CAH    4 CAN  CAL HAH1 HAH2
CONECT      CAL    4 CAH  OAE  CAM  HAL
CONECT      OAE    2 CAL  HAE
CONECT      CAM    4 CAL  OAF  CAJ  HAM
CONECT      OAF    2 CAM  HAF
CONECT      CAJ    3 CAM  OAC  CAK
CONECT      OAC    1 CAJ
CONECT      CAK    4 CAN  CAJ  CAA  HAK
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      HAD    1 OAD
CONECT      HAG    1 OAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAE    1 OAE
CONECT      HAM    1 CAM
CONECT      HAF    1 OAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    9PY             26
HETNAM     9PY (2R)-2-METHYL-3-DEHYDROQUINIC ACID
FORMUL      9PY    C8 H12 O6

RESIDUE   9Q0     72
CONECT      C4     3 N3   C4A  O4
CONECT      C6     3 C7   C5A  H1
CONECT      C11    3 N1   C4A  N10
CONECT      C7     3 C6   C8   CAA
CONECT      C8     3 C7   C9   CAH
CONECT      C9     3 C8   C9A  H2
CONECT      N1     3 C11  C2   H3
CONECT      N3     3 C4   C2   H4
CONECT      C2     3 N1   N3   O2
CONECT      C4A    3 C4   C11  N5
CONECT      C5A    3 C6   C9A  N5
CONECT      C9A    3 C9   C5A  N10
CONECT      CAA    4 C7   H5   H6   H7
CONECT      CAH    4 C8   H8   H9   H10
CONECT      CAS    4 CAT  N10  H11  H12
CONECT      CAT    4 CAS  CAU  OBE  H13
CONECT      CAU    4 CAT  CAV  OBD  H14
CONECT      CAV    4 CAU  CAW  OBC  H15
CONECT      CAW    4 CAV  OAX  H16  H17
CONECT      CBF    3 CBG  CBJ  CBN
CONECT      CBG    4 CBF  CBH  N5   OBO
CONECT      CBH    3 CBG  NBP  OBI
CONECT      CBJ    3 CBF  CBK  H18
CONECT      CBK    3 CBJ  CBL  H19
CONECT      CBL    3 CBK  CBM  H20
CONECT      CBM    3 CBL  CBN  H21
CONECT      CBN    3 CBF  CBM  H22
CONECT      N10    3 C11  C9A  CAS
CONECT      N5     3 C4A  C5A  CBG
CONECT      NBP    3 CBH  H23  H24
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OAX    2 CAW  PAY
CONECT      OAZ    2 PAY  H25
CONECT      OBA    2 PAY  H26
CONECT      OBB    1 PAY
CONECT      OBC    2 CAV  H27
CONECT      OBD    2 CAU  H28
CONECT      OBE    2 CAT  H29
CONECT      OBI    1 CBH
CONECT      OBO    2 CBG  H30
CONECT      PAY    4 OAX  OAZ  OBA  OBB
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 N1
CONECT      H4     1 N3
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAT
CONECT      H14    1 CAU
CONECT      H15    1 CAV
CONECT      H16    1 CAW
CONECT      H17    1 CAW
CONECT      H18    1 CBJ
CONECT      H19    1 CBK
CONECT      H20    1 CBL
CONECT      H21    1 CBM
CONECT      H22    1 CBN
CONECT      H23    1 NBP
CONECT      H24    1 NBP
xxCONECT      H25    1 OAZ
xxCONECT      H26    1 OBA
CONECT      H27    1 OBC
CONECT      H28    1 OBD
CONECT      H29    1 OBE
CONECT      H30    1 OBO
END   
HET    9Q0             72
HETNAM     9Q0 1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-d
HETNAM   2 9Q0 imethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5
HETNAM   3 9Q0 ,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol
FORMUL      9Q0    C25 H30 N5 O11 P1 2+

RESIDUE   9Q5     78
CONECT      O5     2 C6   H1
CONECT      O4     2 C9   H2
CONECT      C13    3 C    O6   O9
CONECT      N2     2 N1   N
CONECT      C17    3 C11  C18  H3
CONECT      C11    3 C17  C12  O6
CONECT      C9     4 O4   C8   C3   H4
CONECT      C8     4 C9   O3   S    H5
CONECT      C20    3 C12  F1   C19
CONECT      N1     2 N2   C22
CONECT      O1     2 C4   C7
CONECT      O2     2 C5   H6
CONECT      C1     4 C2   C6   O10  H7
CONECT      C2     4 C1   C7   O    H8
CONECT      C3     4 C9   C10  N    H9
CONECT      C4     4 O1   C5   C6   H10
CONECT      C5     4 O2   C4   H11  H12
CONECT      C6     4 O5   C1   C4   H13
CONECT      O3     2 C8   C14
CONECT      C7     4 O1   C2   S    H14
CONECT      C10    4 C3   C14  O7   H15
CONECT      C12    3 C11  C20  C15
CONECT      C14    4 O3   C10  C16  H16
CONECT      F2     1 C28
CONECT      C28    3 F2   C23  C27
CONECT      C23    3 C28  C24  H17
CONECT      C27    3 C28  C26  H18
CONECT      C26    3 C27  C25  C22
CONECT      C25    3 C26  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C22    3 N1   C26  C21
CONECT      C21    3 C22  N    H21
CONECT      N      3 N2   C3   C21
CONECT      O7     2 C10  H22
CONECT      C16    4 C14  O8   H23  H24
CONECT      O8     2 C16  H25
CONECT      S      2 C8   C7
CONECT      O      2 C2   H26
CONECT      O10    2 C1   C29
CONECT      C29    4 O10  C    H27  H28
CONECT      C      3 C13  C29  C15
CONECT      C15    3 C12  C    H29
CONECT      F1     1 C20
CONECT      C19    3 C20  F    C18
CONECT      F      1 C19
CONECT      C18    3 C17  C19  H30
CONECT      O6     2 C13  C11
CONECT      O9     1 C13
CONECT      H1     1 O5
CONECT      H2     1 O4
CONECT      H3     1 C17
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 O2
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C25
CONECT      H20    1 C24
CONECT      H21    1 C21
CONECT      H22    1 O7
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 O8
CONECT      H26    1 O
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C15
CONECT      H30    1 C18
END   
HET    9Q5             78
HETNAM     9Q5 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-
HETNAM   2 9Q5 2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl
HETNAM   3 9Q5 )-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidany
HETNAM   4 9Q5 l)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl
HETNAM   5 9Q5 )oxan-4-yl]oxymethyl]chromen-2-one
FORMUL      9Q5    C30 H30 F3 N3 O11 S1

RESIDUE   9Q6     55
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  NAR
CONECT      CAE    3 CAD  CAF  NAI
CONECT      CAF    3 CAE  CAG  H5
CONECT      CAG    3 CAB  CAF  CAH
CONECT      CAH    4 CAG  H6   H7   H8
CONECT      CAJ    3 CAQ  NAI  NAK
CONECT      CAL    3 NAK  NAN  OAM
CONECT      CAO    3 CAQ  NAN  OAP
CONECT      CAQ    4 CAJ  CAO  NAR  OBF
CONECT      CAS    4 CAT  NAI  H9   H10
CONECT      CAT    4 CAS  CAU  OBE  H11
CONECT      CAU    4 CAT  CAV  OBD  H12
CONECT      CAV    4 CAU  CAW  OBC  H13
CONECT      CAW    4 CAV  OAX  H14  H15
CONECT      NAI    3 CAE  CAJ  CAS
CONECT      NAK    2 CAJ  CAL
CONECT      NAN    3 CAL  CAO  H16
CONECT      NAR    3 CAD  CAQ  H17
CONECT      OAM    1 CAL
CONECT      OAP    1 CAO
CONECT      OAX    2 CAW  PAY
CONECT      OAZ    2 PAY  H18
CONECT      OBA    2 PAY  H19
CONECT      OBB    1 PAY
CONECT      OBC    2 CAV  H20
CONECT      OBD    2 CAU  H21
CONECT      OBE    2 CAT  H22
CONECT      OBF    2 CAQ  H23
CONECT      PAY    4 OAX  OAZ  OBA  OBB
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 NAN
CONECT      H17    1 NAR
xxCONECT      H18    1 OAZ
xxCONECT      H19    1 OBA
CONECT      H20    1 OBC
CONECT      H21    1 OBD
CONECT      H22    1 OBE
CONECT      H23    1 OBF
END   
HET    9Q6             55
HETNAM     9Q6 1-deoxy-1-[(4aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,
HETNAM   2 9Q6 4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphon
HETNAM   3 9Q6 o-D-ribitol
FORMUL      9Q6    C17 H23 N4 O10 P1

RESIDUE   9Q8     13
CONECT      O1     1 C1
CONECT      C1     2 O1   RU
CONECT      C2     2 RU   O2
CONECT      O2     1 C2
CONECT      C3     2 RU   O3
CONECT      O3     1 C3
CONECT      O5     2 RU   H1
CONECT      O4     2 RU   H3
CONECT      O6     2 RU   H2
CONECT      H1     1 O5
CONECT      H2     1 O6
CONECT      H3     1 O4
END   
HET    9Q8             13
HETNAM     9Q8 tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium
FORMUL      9Q8    C3 H3 O6 Ru1 3+

RESIDUE   9Q9     49
CONECT      C4     3 N3   N5   N9
CONECT      C6     3 C7   N5   N10
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   N9   O15
CONECT      C12    3 C7   N11  H1
CONECT      N3     3 C4   C2   H2
CONECT      C13    4 N10  C16  C19  H3
CONECT      C1     3 C2   O14  N21
CONECT      C2     4 N3   C1   C20  H4
CONECT      N5     2 C4   C6
CONECT      N9     3 C4   C8   H5
CONECT      N10    3 C6   C13  N11
CONECT      N11    2 C12  N10
CONECT      O14    1 C1
CONECT      O15    1 C8
CONECT      C16    4 C13  C17  H6   H7
CONECT      C17    4 C16  C18  H8   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 C13  C18  H12  H13
CONECT      C20    4 C2   H14  H15  H16
CONECT      N21    3 C1   C22  C25
CONECT      C22    4 N21  C23  H17  H18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C24    4 C23  C25  F26  H21
CONECT      C25    4 N21  C24  H22  H23
CONECT      F26    1 C24
CONECT      H1     1 C12
CONECT      H2     1 N3
CONECT      H3     1 C13
CONECT      H4     1 C2
CONECT      H5     1 N9
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    9Q9             49
HETSYN     9Q9 1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1
HETSYN   2 9Q9 -oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H
HETSYN   3 9Q9 )-one
HETNAM     9Q9 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]
HETNAM   2 9Q9 -1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]
HETNAM   3 9Q9 pyrimidin-4-one
FORMUL      9Q9    C17 H23 F1 N6 O2

RESIDUE   9QA     54
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    4 C04  C08 H072 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  C16
CONECT      C12    4 N11  C13 H122 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C17  O30
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N11  C15 H161 H162
CONECT      C17    4 C14  N18 H172 H171
CONECT      N18    3 C17  C19  C27
CONECT      C19    3 N18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  CL1
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 N18  C26  O28
CONECT      O28    1 C27
CONECT      CL1    1 C23
CONECT      O30    2 C14 H301
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H301    1 O30
END   
HET    9QA             54
HETNAM     9QA 7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4
HETNAM   2 9QA -yl]methyl}quinazolin-4(3H)-one
FORMUL      9QA    C23 H24 Cl1 N3 O3

RESIDUE   9QB     14
CONECT      C3     2 RU1  O3
CONECT      C1     2 RU1  O1
CONECT      C2     2 RU1  O2
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      O4     3 RU1  H10  H11
CONECT      CL1    1 RU1
CONECT      H10    1 O4
CONECT      H11    1 O4
CONECT      O5     3 RU1  H12  H13
CONECT      H12    1 O5
CONECT      H13    1 O5
END   
HET    9QB             14
HETNAM     9QB chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)
HETNAM   2 9QB ruthenium
FORMUL      9QB    C3 H4 Cl1 O5 Ru1 5+

RESIDUE   9QD     84
CONECT      N1     3 C4   C5   C15
CONECT      N3     3 C20  C21  H1
CONECT      C4     4 N1   C3   H2   H3
CONECT      C5     3 N1   C6   O2
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   C8   C9   H6
CONECT      C8     4 C7   H7   H8   H9
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H11
CONECT      C15    4 N1   C16  H12  H13
CONECT      C17    3 N    N2   H14
CONECT      C20    3 N3   C19  C29
CONECT      C21    3 N3   C22  O3
CONECT      C22    4 C21  C23  H15  H16
CONECT      C24    4 C25  N4   H17  H18
CONECT      C26    4 N5   H19  H20  H21
CONECT      C28    4 C27  N4   H22  H23
CONECT      N      3 C17  C    C1
CONECT      C      3 N    O    C31
CONECT      O      1 C
CONECT      C1     4 N    C2   H24  H25
CONECT      C11    3 C10  C12  H26
CONECT      C12    3 C13  C11  H27
CONECT      C14    3 C13  C9   H28
CONECT      C16    4 C15  C2   H29  H30
CONECT      C18    3 C19  C31  N2
CONECT      C19    3 C20  C18  H31
CONECT      C2     4 C1   C16  C3   O1
CONECT      C23    4 C22  N4   H32  H33
CONECT      C25    4 C24  N5   H34  H35
CONECT      C27    4 C28  N5   H36  H37
CONECT      C29    3 C20  C30  H38
CONECT      C3     4 C4   C2   H39  H40
CONECT      C30    3 C29  C31  H41
CONECT      C31    3 C    C18  C30
CONECT      C9     3 C7   C10  C14
CONECT      N2     2 C17  C18
CONECT      N4     3 C24  C28  C23
CONECT      N5     3 C26  C25  C27
CONECT      O1     2 C2   H44
CONECT      O2     1 C5
CONECT      O3     1 C21
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C14
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C19
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C25
CONECT      H35    1 C25
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C29
CONECT      H39    1 C3
CONECT      H40    1 C3
CONECT      H41    1 C30
CONECT      H44    1 O1
END   
HET    9QD             84
HETNAM     9QD N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-y
HETNAM   2 9QD l}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methyl
HETNAM   3 9QD piperazin-1-yl)propanamide
FORMUL      9QD    C32 H42 N6 O4

RESIDUE   9QF     56
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  NAR
CONECT      CAE    3 CAD  CAF  NAI
CONECT      CAF    3 CAE  CAG  H5
CONECT      CAG    3 CAB  CAF  CAH
CONECT      CAH    4 CAG  H6   H7   H8
CONECT      CAJ    3 CAQ  NAI  NAK
CONECT      CAL    3 NAK  NAN  OAM
CONECT      CAO    3 CAQ  NAN  OAP
CONECT      CAQ    4 CAJ  CAO  NAR  OBF
CONECT      CAS    4 CAT  NAI  H9   H10
CONECT      CAT    4 CAS  CAU  OBE  H11
CONECT      CAU    4 CAT  CAV  OBD  H12
CONECT      CAV    4 CAU  CAW  OBC  H13
CONECT      CAW    4 CAV  OAX  H14  H15
CONECT      NAI    3 CAE  CAJ  CAS
CONECT      NAK    2 CAJ  CAL
CONECT      NAN    3 CAL  CAO  H16
CONECT      NAR    3 CAD  CAQ  H17
CONECT      OAM    1 CAL
CONECT      OAP    1 CAO
CONECT      OAX    2 CAW  PAY
CONECT      OAZ    1 PAY
CONECT      OBA    2 PAY  H18
CONECT      OBB    2 PAY  H19
CONECT      OBC    2 CAV  H20
CONECT      OBD    2 CAU  H21
CONECT      OBE    2 CAT  H22
CONECT      OBF    2 CAQ  OBG
CONECT      OBG    2 OBF  H23
CONECT      PAY    4 OAX  OAZ  OBA  OBB
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 NAN
CONECT      H17    1 NAR
xxCONECT      H18    1 OBA
xxCONECT      H19    1 OBB
CONECT      H20    1 OBC
CONECT      H21    1 OBD
CONECT      H22    1 OBE
CONECT      H23    1 OBG
END   
HET    9QF             56
HETNAM     9QF [(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-
HETNAM   2 9QF 7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteri
HETNAM   3 9QF din-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosp
HETNAM   4 9QF hate
FORMUL      9QF    C17 H23 N4 O11 P1

RESIDUE   9QG     36
CONECT      O1     2 C1   CAO
CONECT      O5     2 C1   C5
CONECT      C6     4 O6   C5   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1     4 O1   O5   C2   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 O5   C6   C4   H5
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   CAM
CONECT      O4     2 C4   HO4
CONECT      OAR    2 CAP  H11
CONECT      CAP    3 OAR  OAQ  CAM
CONECT      OAQ    1 CAP
CONECT      CAM    4 O3   CAP  CAN  H12
CONECT      CAN    4 CAM  H13  H14  H15
CONECT      CAO    4 O1   H16  H17  H18
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      H11    1 OAR
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAO
END   
HET    9QG             36
HETSYN     9QG methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactoside; me
HETSYN   2 9QG thyl 3-O-[(1R)-1-carboxyethyl]-D-galactoside; methyl 3-
HETSYN   3 9QG O-[(1R)-1-carboxyethyl]-galactoside
HETNAM     9QG methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranosi
HETNAM   2 9QG de
FORMUL      9QG    C10 H18 O8

RESIDUE   9QI     48
CONECT      C      4 C1   H1   H2   H3
CONECT      C1     3 C    C2   C18
CONECT      C2     3 C1   O    C15
CONECT      C3     3 C4   O    C12
CONECT      C4     3 C3   N    C13
CONECT      C5     3 N    N1   H4
CONECT      C6     4 C7   N1   H5   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  F
CONECT      C10    3 C9   N2   H8
CONECT      N      2 C4   C5
CONECT      O      2 C2   C3
CONECT      O2     1 C12
CONECT      C12    3 C3   O2   N1
CONECT      C11    3 C7   N2   O1
CONECT      N1     3 C5   C6   C12
CONECT      C16    3 C15  C20  C17
CONECT      N2     3 C10  C11  H9
CONECT      C14    4 C13  F4   F3   H10
CONECT      C15    3 C2   C16  H11
CONECT      C13    4 C4   C14  F2   F1
CONECT      O1     1 C11
CONECT      C20    4 C16  F6   F5   H12
CONECT      N3     1 C19
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C1   C17  C19
CONECT      C19    2 N3   C18
CONECT      F6     1 C20
CONECT      F5     1 C20
CONECT      F2     1 C13
CONECT      F4     1 C14
CONECT      F3     1 C14
CONECT      F1     1 C13
CONECT      F      1 C9
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 N2
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C17
END   
HET    9QI             48
HETNAM     9QI 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropy
HETNAM   2 9QI ridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1
HETNAM   3 9QI ,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
FORMUL      9QI    C21 H13 F7 N4 O3

RESIDUE   9QJ     43
CONECT      C4A    4 CGF  C4   H1   H2
CONECT      CGF    4 C4A  CDF  CBF  H3
CONECT      CDF    3 CGF  NF   CEF
CONECT      NF     2 CDF  H4
CONECT      CEF    4 CDF  CAF  H5   H6
CONECT      CAF    4 CEF  CF   CBF  H7
CONECT      CF     3 CAF  O1F  O2F
CONECT      O1F    1 CF
CONECT      O2F    2 CF   H8
CONECT      CBF    4 CGF  CAF  H9   H10
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H11
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H12  H13  H14
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H15
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   O4P  H16  H17
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O2P  O3P  O1P
CONECT      O2P    2 P    H18
CONECT      O3P    2 P    H19
CONECT      O1P    1 P
CONECT      H1     1 C4A
CONECT      H2     1 C4A
CONECT      H3     1 CGF
CONECT      H4     1 NF
CONECT      H5     1 CEF
CONECT      H6     1 CEF
CONECT      H7     1 CAF
CONECT      H8     1 O2F
CONECT      H9     1 CBF
CONECT      H10    1 CBF
CONECT      H11    1 O3
CONECT      H12    1 C2A
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C6
CONECT      H16    1 C5A
CONECT      H17    1 C5A
xxCONECT      H18    1 O2P
xxCONECT      H19    1 O3P
END   
HET    9QJ             43
HETNAM     9QJ (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)meth
HETNAM   2 9QJ yl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxyli
HETNAM   3 9QJ c acid
FORMUL      9QJ    C14 H19 N2 O7 P1

RESIDUE   9QK     30
CONECT      C8     3 C7   C9   H1
CONECT      N      2 C10  C3
CONECT      C      3 O    C1   O1
CONECT      O      2 C    H2
CONECT      C1     3 C    C15  C2
CONECT      C10    3 N    C11  C15
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C1   C10  C14
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 N    C2   C4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   F
CONECT      C7     3 C8   C6   H9
CONECT      C9     3 C8   C4   H10
CONECT      F      1 C6
CONECT      O1     1 C
CONECT      H1     1 C8
CONECT      H2     1 O
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C2
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C9
END   
HET    9QK             30
HETNAM     9QK 2-(3-fluorophenyl)quinoline-4-carboxylic acid
FORMUL      9QK    C16 H10 F1 N1 O2

RESIDUE   9QL     52
CONECT      C10    3 C9   N11  O14
CONECT      N12    3 C13  N11  H23
CONECT      C13    3 N12  C22  C9
CONECT      C15    4 N11  H1   H2   H3
CONECT      C17    4 C18  N16  H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    4 C20  N16  H8   H9
CONECT      C22    3 C13  C23  C27
CONECT      C24    3 C23  C25  H10
CONECT      C26    3 C25  C27  H11
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C2   C4   H13
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C1   C5   N28
CONECT      C7     3 C1   C9   O8
CONECT      C9     3 C10  C13  C7
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C20  C18  H18  H19
CONECT      C23    3 C22  C24  H20
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C22  C26  H22
CONECT      N11    3 C10  N12  C15
CONECT      N16    3 C17  C21  C4
CONECT      N28    3 C6   O29  O30
CONECT      O8     1 C7
CONECT      O14    1 C10
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C5
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 N12
END   
HET    9QL             52
HETNAM     9QL 2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-
HETNAM   2 9QL phenyl-1H-pyrazol-3-one
FORMUL      9QL    C22 H22 N4 O4

RESIDUE   9QN     54
CONECT      CAO    3 CAP  CAN  H1
CONECT      CAP    3 CAO  CL1  CAQ
CONECT      CL1    1 CAP
CONECT      CAQ    3 CAP  CAR  H2
CONECT      CAR    3 CAQ  CL2  CAS
CONECT      CL2    1 CAR
CONECT      CAS    3 CAR  CAN  H3
CONECT      CAN    3 CAO  CAS  SAK
CONECT      SAK    4 CAN  OAL  OAM  N
CONECT      OAL    1 SAK
CONECT      OAM    1 SAK
CONECT      N      3 SAK  CA   CAC
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    NAF
CONECT      O      1 C
CONECT      CB     4 CA   CAH  H5   H6
CONECT      CAH    4 CB   CAI  H7   H8
CONECT      CAI    4 CAH  CAC  H9   H10
CONECT      CAC    4 N    CAI  CAD  H11
CONECT      CAD    4 CAC  CAW  CAE  H12
CONECT      CAW    4 CAD  OAX  H13  H14
CONECT      OAX    2 CAW  H15
CONECT      CAE    4 CAD  NAF  H16  H17
CONECT      NAF    3 C    CAE  CAY
CONECT      CAY    4 NAF  CAZ  H18  H19
CONECT      CAZ    3 CAY  NBA  CBE
CONECT      NBA    2 CAZ  CBB
CONECT      CBB    3 NBA  CBC  H20
CONECT      CBC    3 CBB  CBD  H21
CONECT      CBD    3 CBC  CBE  H22
CONECT      CBE    3 CAZ  CBD  H23
CONECT      H1     1 CAO
CONECT      H2     1 CAQ
CONECT      H3     1 CAS
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAC
CONECT      H12    1 CAD
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 OAX
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CBB
CONECT      H21    1 CBC
CONECT      H22    1 CBD
CONECT      H23    1 CBE
END   
HET    9QN             54
HETNAM     9QN (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfon
HETNAM   2 9QN yl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazab
HETNAM   3 9QN icyclo[4.3.1]decan-2-one
FORMUL      9QN    C21 H23 Cl2 N3 O4 S1

RESIDUE   9QO     59
CONECT      C2     3 N1   N3   N7
CONECT      C4     3 C5   N3   N8
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C9   N1
CONECT      C9     4 C6   C10  H1   H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C12    3 C11  C13  H6
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C11  C15  H8
CONECT      C18    4 C19  O17  H9   H10
CONECT      C20    4 C19  O21  H11  H12
CONECT      C11    3 C5   C12  C16
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  O17
CONECT      N1     2 C2   C6
CONECT      C19    4 C18  C20  H14  H15
CONECT      C25    3 N29  N24  N26
CONECT      C23    3 C22  C30  N24
CONECT      C27    3 C22  N26  N28
CONECT      C22    3 C23  C27  O21
CONECT      N3     2 C2   C4
CONECT      C30    4 C23  C31  H16  H17
CONECT      N29    3 C25  H18  H19
CONECT      N24    2 C25  C23
CONECT      C31    4 C30  H20  H21  H22
CONECT      N26    2 C25  C27
CONECT      N28    3 C27  H23  H24
CONECT      O21    2 C20  C22
CONECT      O17    2 C18  C15
CONECT      N8     3 C4   H25  H26
CONECT      N7     3 C2   H27  H28
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 N29
CONECT      H19    1 N29
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 N28
CONECT      H24    1 N28
CONECT      H25    1 N8
CONECT      H26    1 N8
CONECT      H27    1 N7
CONECT      H28    1 N7
END   
HET    9QO             59
HETNAM     9QO 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy
HETNAM   2 9QO }phenyl)-6-ethylpyrimidine-2,4-diamine
FORMUL      9QO    C21 H28 N8 O2

RESIDUE   9QQ    172
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1   H1   H2   H3
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2   H4   H5   H6
CONECT      C26    4 C2   C27  H7   H8
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  H9   H10
CONECT      C3     4 C2   C30  C4   H11
CONECT      C30    4 C3   C31  H12  H13
CONECT      C31    4 C30  C32  H14  H15
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32  H16  H17
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5   H18  H19  H20
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7   H21  H22  H23
CONECT      C37    4 C7   C38  H24  H25
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  H26  H27
CONECT      C8     4 C7   C41  C9   H28
CONECT      C41    4 C8   C42  H29  H30
CONECT      C42    4 C41  C43  H31  H32
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  H33  H34
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H35
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12  H36  H37  H38
CONECT      C47    4 C12  H39  H40  H41
CONECT      C13    4 C12  C48  C14  H42
CONECT      C48    4 C13  C49  H43  H44
CONECT      C49    4 C48  C50  H45  H46
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50  H47  H48
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15  H49  H50  H51
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17  H52  H53  H54
CONECT      C55    4 C17  C56  H55  H56
CONECT      C56    4 C55  C57  H57  H58
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H60
CONECT      C60    4 C18  C61  H61  H62
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61  H63  H64
CONECT      C19    4 N24  C1   C18  H65
CONECT      C1P    4 N59  C2P  H66  H67
CONECT      C2P    4 C1P  O3   H68  H69
CONECT      O3     2 C2P  P
CONECT      O4     2 P    H70
CONECT      O5     1 P
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H71
CONECT      C2R    4 C3R  O7R  C1R  H72
CONECT      O7R    2 C2R  H73
CONECT      C1R    4 C2R  O6R  N1B  H74
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H75
CONECT      C5R    4 C4R  O8R  H76  H77
CONECT      O8R    2 C5R  H78
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H79
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H80
CONECT      C5B    3 C4B  C6B  H81
CONECT      C6B    3 C5B  C7B  O6M
CONECT      C7B    3 C8B  C6B  H82
CONECT      O6M    2 C6B  H83
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 N29
CONECT      H10    1 N29
CONECT      H11    1 C3
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 N33
CONECT      H17    1 N33
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 N40
CONECT      H27    1 N40
CONECT      H28    1 C8
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C42
CONECT      H32    1 C42
CONECT      H33    1 N45
CONECT      H34    1 N45
CONECT      H35    1 C10
CONECT      H36    1 C46
CONECT      H37    1 C46
CONECT      H38    1 C46
CONECT      H39    1 C47
CONECT      H40    1 C47
CONECT      H41    1 C47
CONECT      H42    1 C13
CONECT      H43    1 C48
CONECT      H44    1 C48
CONECT      H45    1 C49
CONECT      H46    1 C49
CONECT      H47    1 N52
CONECT      H48    1 N52
CONECT      H49    1 C53
CONECT      H50    1 C53
CONECT      H51    1 C53
CONECT      H52    1 C54
CONECT      H53    1 C54
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C55
CONECT      H57    1 C56
CONECT      H58    1 C56
CONECT      H59    1 N59
CONECT      H60    1 C18
CONECT      H61    1 C60
CONECT      H62    1 C60
CONECT      H63    1 N62
CONECT      H64    1 N62
CONECT      H65    1 C19
CONECT      H66    1 C1P
CONECT      H67    1 C1P
CONECT      H68    1 C2P
CONECT      H69    1 C2P
xxCONECT      H70    1 O4
CONECT      H71    1 C3R
CONECT      H72    1 C2R
CONECT      H73    1 O7R
CONECT      H74    1 C1R
CONECT      H75    1 C4R
CONECT      H76    1 C5R
CONECT      H77    1 C5R
CONECT      H78    1 O8R
CONECT      H79    1 C2B
CONECT      H80    1 C4B
CONECT      H81    1 C5B
CONECT      H82    1 C7B
CONECT      H83    1 O6M
END   
HET    9QQ            172
HETNAM     9QQ  6-hydroxybenzimidazolyl-norcobamide
FORMUL      9QQ    C59 H83 Co1 N13 O15 P1 3+

RESIDUE   9QR     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   H1   H2
CONECT      C12    4 O11  C13  H3   H4
CONECT      C21    3 C16  C20  H5
CONECT      C22    3 C19  C23  C27
CONECT      C31    4 C30  H6   H7   H8
CONECT      N8     3 C2   H9   H10
CONECT      C9     4 C4   C10  H11  H12
CONECT      C10    4 C9   H13  H14  H15
CONECT      O11    2 C5   C12
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  O15  H18  H19
CONECT      O15    2 C14  C16
CONECT      C16    3 C21  O15  C17
CONECT      C20    3 C21  C19  H20
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C22  C20  C18
CONECT      C23    3 C22  C30  N24
CONECT      C30    4 C31  C23  H23  H24
CONECT      C27    3 C22  N28  N26
CONECT      N28    3 C27  H25  H26
CONECT      N26    2 C27  C25
CONECT      C25    3 N26  N24  N29
CONECT      N24    2 C23  C25
CONECT      N29    3 C25  H27  H28
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C21
CONECT      H6     1 C31
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 N8
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 N28
CONECT      H26    1 N28
CONECT      H27    1 N29
CONECT      H28    1 N29
END   
HET    9QR             59
HETNAM     9QR 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy
HETNAM   2 9QR }phenyl)-6-ethylpyrimidine-2,4-diamine
FORMUL      9QR    C21 H28 N8 O2

RESIDUE   9QT     30
CONECT      C1     3 C2   C    C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   F
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C4   C8   H4
CONECT      C11    3 C12  C10  H5
CONECT      C12    3 C11  C13  H6
CONECT      C14    3 C13  C15  H7
CONECT      N      2 C3   C10
CONECT      C      3 C1   O    O1
CONECT      O      1 C
CONECT      C10    3 C11  N    C15
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C1   C14  C10
CONECT      F      1 C6
CONECT      O1     2 C    H9
CONECT      CL     1 C8
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 O1
END   
HET    9QT             30
HETNAM     9QT 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxyli
HETNAM   2 9QT c acid
FORMUL      9QT    C16 H9 Cl1 F1 N1 O2

RESIDUE   9QU     57
CONECT      N1     3 C7   C6   H1
CONECT      C7     4 N1   C8   H3   H4
CONECT      C8     3 C7   N2   O
CONECT      N2     3 C8   C9   H5
CONECT      C9     4 N2   C14  C10  H6
CONECT      C1     3 C2   C    H7
CONECT      C5     3 C4   C2   H8
CONECT      C6     4 N1   C4   H9   H10
CONECT      N3     3 C15  C16  H11
CONECT      C4     3 C5   C6   N
CONECT      C3     3 C2   N    C22
CONECT      C2     3 C1   C5   C3
CONECT      N4     2 C15  C17
CONECT      O      1 C8
CONECT      N      3 C4   C3   H13
CONECT      C22    3 C3   C23  H14
CONECT      C23    3 C22  C    H15
CONECT      C      3 C1   C23  H16
CONECT      C14    4 C9   C13  H17  H18
CONECT      C13    4 C14  C12  H19  H20
CONECT      C12    4 C13  C11  C15  H21
CONECT      C11    4 C12  C10  H22  H23
CONECT      C10    4 C9   C11  H24  H25
CONECT      C15    3 N3   N4   C12
CONECT      C17    3 N4   C18  C16
CONECT      C18    3 C17  C19  H26
CONECT      C19    3 C18  C20  H27
CONECT      C20    3 C19  C21  H28
CONECT      C21    3 C20  C16  H29
CONECT      C16    3 N3   C17  C21
CONECT      H1     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 N2
CONECT      H6     1 C9
CONECT      H7     1 C1
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 N3
CONECT      H13    1 N
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C21
END   
HET    9QU             57
HETNAM     9QU N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1
HETNAM   2 9QU H-indol-2-yl)methyl]glycinamide
FORMUL      9QU    C24 H27 N5 O1

RESIDUE   9QV     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H4
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H7
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  O2'  C3'  H8
CONECT      O2'    2 C2'  P1
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      O3P    2 P1   H9
CONECT      O2P    2 P1   H10
CONECT      O1P    1 P1
CONECT      C3'    4 C4'  C2'  O3'  H11
CONECT      O3'    2 C3'  H12
CONECT      P1     4 O2'  O3P  O2P  O1P
CONECT      OP1    1 P
CONECT      OP2    2 P    H14
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C1'
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 N3
CONECT      H8     1 C2'
xxCONECT      H9     1 O3P
xxCONECT      H10    1 O2P
CONECT      H11    1 C3'
CONECT      H12    1 O3'
xxCONECT      H14    1 OP2
CONECT      OP3    2 P    H16
xxCONECT      H16    1 OP3
END   
HET    9QV             39
HETNAM     9QV uridine 2',5'-bis(dihydrogen phosphate)
FORMUL      9QV    C9 H14 N2 O12 P2

RESIDUE   9QW     62
CONECT      C1     3 C2   N5   C10
CONECT      C2     3 C1   C12  N3
CONECT      C12    4 C2   C13  N11  H1
CONECT      C13    3 C12  C16  C20
CONECT      C14    3 C21  C25  N11
CONECT      C16    3 C13  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  CL2
CONECT      C19    3 C18  C20  H4
CONECT      C20    3 C13  C19  H5
CONECT      C21    3 C14  N22  O36
CONECT      C23    3 C24  N22  H6
CONECT      C24    3 C23  C25  CL3
CONECT      C25    3 C14  C24  H7
CONECT      C27    3 C9   N28  H8
CONECT      C29    3 N28  N30  O34
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   N5   C9
CONECT      N5     2 C1   C4
CONECT      C6     4 N3   C7   C8   H9
CONECT      C7     4 C6   H10  H11  H12
CONECT      C8     4 C6   H13  H14  H15
CONECT      C9     3 C27  C4   C31
CONECT      C10    3 C1   N11  O15
CONECT      N11    3 C12  C14  C10
CONECT      O15    1 C10
CONECT      N22    3 C21  C23  C35
CONECT      CL2    1 C18
CONECT      N28    2 C27  C29
CONECT      N30    2 C29  C31
CONECT      C31    3 C9   N30  O32
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  H16  H17  H18
CONECT      O34    2 C29  C38
CONECT      C35    4 N22  H19  H20  H21
CONECT      O36    1 C21
CONECT      CL3    1 C24
CONECT      C38    4 O34  H22  H23  H24
CONECT      H1     1 C12
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C27
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C38
END   
HET    9QW             62
HETNAM     9QW (4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin
HETNAM   2 9QW -3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-y
HETNAM   3 9QW l)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
FORMUL      9QW    C26 H24 Cl2 N6 O4

RESIDUE   9QY     46
CONECT      CAA    4 OAR  HAB  HAA  HAC
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAH    3 CAF  CAK  HAH
CONECT      CAI    3 CAL  NAQ  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAH  CAT  HAK
CONECT      CAL    3 CAI  NBA  HAL
CONECT      CAM    3 CAU  CAV  HAM
CONECT      CAN    4 CAO  CAX  HAO  HAN
CONECT      CAO    4 CAN  CAY  HAQ  HAP
CONECT      CAP    4 CAT  NBA  HAR  HAS
CONECT      CAS    3 CAZ  OAB  OAR
CONECT      CAT    3 CAJ  CAK  CAP
CONECT      CAU    3 CAM  CAW  OAC
CONECT      CAV    3 CAM  CAZ  OAD
CONECT      CAW    3 CAU  CAY  CL
CONECT      CAX    3 CAN  NAQ  NBA
CONECT      CAY    3 CAO  CAW  CAZ
CONECT      CAZ    3 CAS  CAV  CAY
CONECT      NAQ    2 CAI  CAX
CONECT      NBA    3 CAL  CAP  CAX
CONECT      OAB    1 CAS
CONECT      OAC    2 CAU  HAT
CONECT      OAD    2 CAV  HAD
CONECT      OAR    2 CAA  CAS
CONECT      CL     1 CAW
CONECT      HAB    1 CAA
CONECT      HAA    1 CAA
CONECT      HAC    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAN
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAO
CONECT      HAP    1 CAO
CONECT      HAR    1 CAP
CONECT      HAS    1 CAP
CONECT      HAT    1 OAC
CONECT      HAD    1 OAD
END   
HET    9QY             46
HETSYN     9QY resorcinylic inhibitor BnIm
HETNAM     9QY methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-
HETNAM   2 9QY 4,6-dihydroxybenzoate
FORMUL      9QY    C20 H19 Cl1 N2 O4

RESIDUE   9QZ     65
CONECT      C08    4 C09  O07  H5   H6
CONECT      C09    4 C08  C25  O10  H7
CONECT      C11    4 C13  O10  O12  H8
CONECT      C13    4 C11  C19  O14  H9
CONECT      C19    4 C13  C25  O20  H10
CONECT      C25    4 C09  C19  O26  H11
CONECT      O07    2 C08  C06
CONECT      O10    2 C09  C11
CONECT      O12    2 C11  H16
CONECT      O14    2 C13  S15
CONECT      O16    2 S15  H18
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      O20    2 C19  S21
CONECT      O22    1 S21
CONECT      O23    2 S21  H19
CONECT      O24    1 S21
CONECT      O26    2 C25  H17
CONECT      S15    4 O14  O16  O17  O18
CONECT      S21    4 O20  O22  O23  O24
CONECT      C03    4 C04  O02  H1   H2
CONECT      C04    4 C03  C43  O05  H3
CONECT      C06    4 O07  C31  O05  H4
CONECT      C31    4 C06  C37  O32  H12
CONECT      C37    4 C31  C43  O38  H13
CONECT      C43    4 C04  C37  O44  H14
CONECT      O02    2 C03  H15
CONECT      O05    2 C04  C06
CONECT      O32    2 C31  S33
CONECT      O34    2 S33  H20
CONECT      O35    1 S33
CONECT      O36    1 S33
CONECT      O38    2 C37  S39
CONECT      O40    1 S39
CONECT      O41    1 S39
CONECT      O42    2 S39  H21
CONECT      O44    2 C43  S45
CONECT      O46    2 S45  H22
CONECT      O47    1 S45
CONECT      O48    1 S45
CONECT      S33    4 O32  O34  O35  O36
CONECT      S39    4 O38  O40  O41  O42
CONECT      S45    4 O44  O46  O47  O48
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C19
CONECT      H11    1 C25
CONECT      H16    1 O12
CONECT      H17    1 O26
CONECT      H18    1 O16
CONECT      H19    1 O23
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H12    1 C31
CONECT      H13    1 C37
CONECT      H14    1 C43
CONECT      H15    1 O02
CONECT      H20    1 O34
CONECT      H21    1 O42
CONECT      H22    1 O46
END   
HET    9QZ             65
HETNAM     9QZ [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R}
HETNAM   2 9QZ ,5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-y
HETNAM   3 9QZ l]methoxy  ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl
HETNAM   4 9QZ ] hydrogen sulfate
FORMUL      9QZ    C12 H22 O26 S5

RESIDUE   9R0     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   CL2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C3   N1   C9
CONECT      N1     2 C7   O1
CONECT      O1     2 N1   C8
CONECT      C8     3 O1   C9   C10
CONECT      C9     3 C7   C8   C13
CONECT      C10    4 C8   C11  C12  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C10  C11  H7   H8
CONECT      C13    4 C9   O2   H9   H10
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   C15  C17  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C15  C17  C18  C20
CONECT      C17    4 C14  C16  H14  H15
CONECT      C18    4 C16  N2   H16  H17
CONECT      N2     3 C18  C19  C21
CONECT      C19    4 N2   C20  H18  H19
CONECT      C20    4 C16  C19  H20  H21
CONECT      C21    3 N2   N3   S1
CONECT      N3     2 C21  C22
CONECT      C22    3 N3   C23  C24
CONECT      C23    3 C22  S1   C27
CONECT      S1     2 C21  C23
CONECT      C24    3 C22  C25  H22
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C23  C26  H24
CONECT      C28    3 C26  O3   O4
CONECT      O3     2 C28  H25
CONECT      O4     1 C28
CONECT      CL1    1 C2
CONECT      CL2    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 O3
END   
HET    9R0             63
HETNAM     9R0 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-o
HETNAM   2 9R0 xazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benz
HETNAM   3 9R0 othiazole-6-carboxylic acid
FORMUL      9R0    C28 H25 Cl2 N3 O4 S1

RESIDUE   9R1     28
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   CZ   H11  H12
CONECT      CZ     4 CE   CN   H13  H14
CONECT      CN     3 CZ   ON1  ON2
CONECT      ON1    1 CN
CONECT      ON2    2 CN   H15
CONECT      O1     2 C    H16
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 CZ
CONECT      H14    1 CZ
CONECT      H15    1 ON2
CONECT      H16    1 O1
END   
HET    9R1             28
HETNAM     9R1 (2S)-2-aminooctanedioic acid
FORMUL      9R1    C8 H15 N1 O4

RESIDUE   9R2     71
CONECT      CAQ    4 CAP  HA6  HA4  HA5
CONECT      CAP    4 CAQ  CAO  HA2  HA3
CONECT      CAO    4 CAP  CAN  HA1  HA0
CONECT      CAN    4 CAO  CAM  HAZ  HAY
CONECT      CAM    4 CAN  CAL  HAX  HAW
CONECT      CAL    4 CAM  CAK  HAV  HAU
CONECT      CAK    4 CAL  CAJ  HAT  HAS
CONECT      CAJ    4 CAK  CAI  HAR  HAQ
CONECT      CAI    4 CAJ  CAH  HAP  HAO
CONECT      CAH    4 CAI  CAG  HAN  HAM
CONECT      CAG    4 CAH  CAF  HAL  HAK
CONECT      CAF    4 CAG  CAE  HAJ  HAI
CONECT      CAE    4 CAF  CAD  HAH  HAG
CONECT      CAD    4 CAE  CAC  HAF  HAE
CONECT      CAC    4 CAD  CAB  HAD  HAC
CONECT      CAB    3 CAC  OAA  O6
CONECT      OAA    1 CAB
CONECT      O6     2 CAB  C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H11
CONECT      O1     2 C1   H12
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   H22
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   H32
CONECT      C4     4 C5   C3   O4   H41
CONECT      O4     2 C4   H42
CONECT      HA6    1 CAQ
CONECT      HA4    1 CAQ
CONECT      HA5    1 CAQ
CONECT      HA2    1 CAP
CONECT      HA3    1 CAP
CONECT      HA1    1 CAO
CONECT      HA0    1 CAO
CONECT      HAZ    1 CAN
CONECT      HAY    1 CAN
CONECT      HAX    1 CAM
CONECT      HAW    1 CAM
CONECT      HAV    1 CAL
CONECT      HAU    1 CAL
CONECT      HAT    1 CAK
CONECT      HAS    1 CAK
CONECT      HAR    1 CAJ
CONECT      HAQ    1 CAJ
CONECT      HAP    1 CAI
CONECT      HAO    1 CAI
CONECT      HAN    1 CAH
CONECT      HAM    1 CAH
CONECT      HAL    1 CAG
CONECT      HAK    1 CAG
CONECT      HAJ    1 CAF
CONECT      HAI    1 CAF
CONECT      HAH    1 CAE
CONECT      HAG    1 CAE
CONECT      HAF    1 CAD
CONECT      HAE    1 CAD
CONECT      HAD    1 CAC
CONECT      HAC    1 CAC
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 O1
CONECT      H21    1 C2
CONECT      H22    1 O2
CONECT      H31    1 C3
CONECT      H32    1 O3
CONECT      H41    1 C4
CONECT      H42    1 O4
END   
HET    9R2             71
HETNAM     9R2 [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxida
HETNAM   2 9R2 nyl)oxan-2-yl]methyl hexadecanoate
FORMUL      9R2    C22 H42 O7

RESIDUE   9R3     66
CONECT      O4     2 C29  H1
CONECT      C29    3 O4   O3   C27
CONECT      O3     1 C29
CONECT      C27    3 C29  C26  C28
CONECT      C26    3 C27  C25  H2
CONECT      C25    3 C26  C23  H3
CONECT      C23    3 C25  N3   C24
CONECT      N3     2 C23  C21
CONECT      C28    3 C27  C24  H4
CONECT      C24    3 C23  C28  S1
CONECT      S1     2 C24  C21
CONECT      C21    3 N3   S1   N2
CONECT      N2     3 C21  C16  C18
CONECT      C16    4 N2   C14  H5   H6
CONECT      C18    4 N2   C17  H7   H8
CONECT      C17    4 C18  C20  C15  H9
CONECT      C20    4 C17  C22  H10  H11
CONECT      C22    4 C20  C19  H12  H13
CONECT      C19    4 C22  C14  H14  H15
CONECT      C14    4 C16  C19  C15  H16
CONECT      C15    4 C17  C14  O2   H17
CONECT      O2     2 C15  C6
CONECT      C6     4 O2   C2   H18  H19
CONECT      C2     3 C6   C1   C3
CONECT      C1     3 C2   C4   O1
CONECT      C4     4 C1   C8   C7   H20
CONECT      C8     4 C4   C7   H21  H22
CONECT      C7     4 C4   C8   H23  H24
CONECT      O1     2 C1   N1
CONECT      C3     3 C2   N1   C5
CONECT      N1     2 O1   C3
CONECT      C5     3 C3   C13  C9
CONECT      C13    3 C5   CL1  C12
CONECT      CL1    1 C13
CONECT      C12    3 C13  C11  H25
CONECT      C11    3 C12  C10  H26
CONECT      C10    3 C11  C9   H27
CONECT      C9     3 C5   C10  CL2
CONECT      CL2    1 C9
CONECT      H1     1 O4
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C28
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C4
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C12
CONECT      H26    1 C11
CONECT      H27    1 C10
END   
HET    9R3             66
HETNAM     9R3 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cycloprop
HETNAM   2 9R3 yl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-
HETNAM   3 9R3 yl]-1,3-benzothiazole-6-carboxylic acid
FORMUL      9R3    C29 H27 Cl2 N3 O4 S1

RESIDUE   9R4     32
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   NE   O03
CONECT      NE     3 CD   CZ   H10
CONECT      CZ     4 NE   C01  C02  CH
CONECT      C01    4 CZ   H11  H12  H13
CONECT      C02    4 CZ   H14  H15  H16
CONECT      CH     3 CZ   O01  O02
CONECT      O01    2 CH   H17
CONECT      O02    1 CH
CONECT      O03    1 CD
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 NE
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H15    1 C02
CONECT      H16    1 C02
CONECT      H17    1 O01
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    9R4             32
HETNAM     9R4 D-gamma-glutamyl-2-methyl-L-alanine
FORMUL      9R4    C9 H16 N2 O5

RESIDUE   9R5     23
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   CL
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C3   C5   O7
CONECT      C12    4 C9   N13  H4   H5
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H6   H7
CONECT      C9     4 C12  C8   O10  H8
CONECT      O10    2 C5   C9
CONECT      CL     1 C2
CONECT      N13    3 C12  H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 N13
CONECT      H10    1 N13
END   
HET    9R5             23
HETNAM     9R5 [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]m
HETNAM   2 9R5 ethanamine
FORMUL      9R5    C9 H10 Cl1 N1 O2

RESIDUE   9R6     42
CONECT      C17    4 S10  H1   H2   H3
CONECT      C21    4 C22  C19  H4   H5
CONECT      C22    4 C21  C19  H6   H7
CONECT      C1     4 C2   C18  C23  H8
CONECT      C2     4 C1   C3   O4   H9
CONECT      C3     3 C2   C5   C9
CONECT      C5     3 C3   C6   H10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C3   C8   S10
CONECT      C11    4 C7   F12  F13  F14
CONECT      C18    4 C1   C19  O20  H13
CONECT      C19    4 C21  C22  C18  H14
CONECT      C23    3 C1   N24  H15
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N24    2 C23  H16
CONECT      O4     2 C2   H17
CONECT      O15    1 S10
CONECT      O16    1 S10
CONECT      O20    2 C18  H18
CONECT      S10    4 C17  C9   O15  O16
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 N24
CONECT      H17    1 O4
CONECT      H18    1 O20
END   
HET    9R6             42
HETNAM     9R6 (1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsul
HETNAM   2 9R6 fonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
FORMUL      9R6    C15 H18 F3 N1 O4 S1

RESIDUE   9R7     26
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     3 CG   O01  NE
CONECT      O01    1 CD
CONECT      NE     3 CD   CZ   H9
CONECT      CZ     4 NE   CH   H10  H11
CONECT      CH     3 CZ   O02  O03
CONECT      O02    2 CH   H12
CONECT      O03    1 CH
CONECT      O1     2 C    H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 NE
CONECT      H10    1 CZ
CONECT      H11    1 CZ
CONECT      H12    1 O02
CONECT      H13    1 O1
END   
HET    9R7             26
HETNAM     9R7 L-gamma-glutamylglycine
FORMUL      9R7    C7 H12 N2 O5

RESIDUE   9R8     62
CONECT      C1     3 C2   C4   C6
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C9   H1
CONECT      O5     2 C2   H2
CONECT      C8     3 C9   C12  C4
CONECT      C9     3 C3   C8   N10
CONECT      C12    3 C8   C13  N11
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C18  H5
CONECT      C16    3 C17  C18  H6
CONECT      C19    3 C14  C17  H7
CONECT      C20    4 C17  H8   H9   H10
CONECT      C21    3 C22  C25  H11
CONECT      C22    3 C21  C23  H12
CONECT      C24    3 C23  C26  H13
CONECT      N29    3 C30  C34  C25
CONECT      C30    4 N29  C31  H14  H15
CONECT      C31    4 C30  O32  H16  H17
CONECT      C33    4 C34  O32  H18  H19
CONECT      C34    4 N29  C33  H20  H21
CONECT      C4     3 C1   C8   H22
CONECT      C6     3 C1   O7   N27
CONECT      O7     1 C6
CONECT      N10    3 C9   N11  H23
CONECT      N11    2 C12  N10
CONECT      C17    3 C16  C19  C20
CONECT      C18    3 C15  C16  H24
CONECT      C23    3 C22  C24  N27
CONECT      C25    3 C21  N29  C26
CONECT      C26    3 C24  C25  H25
CONECT      N27    3 C6   C23  C28
CONECT      C28    4 N27  H26  H27  H28
CONECT      O32    2 C31  C33
CONECT      H1     1 C3
CONECT      H2     1 O5
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C4
CONECT      H23    1 N10
CONECT      H24    1 C18
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
END   
HET    9R8             62
HETNAM     9R8 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic 
HETNAM   2 9R8 acid methyl-(4-morpholin-4-yl-phenyl)-amide
FORMUL      9R8    C27 H28 N4 O3

RESIDUE   9R9     32
CONECT      CAK    4 CAL  CAJ  H1   H2
CONECT      CAL    4 CAK  CAM  H3   H4
CONECT      CAM    4 CAL  CAN  H5   H6
CONECT      CAN    4 CAM  CAO  H7   H8
CONECT      CAO    4 CAN  CAJ  H9   H10
CONECT      CAJ    4 CAK  CAO  OAP  CAF
CONECT      OAP    2 CAJ  H11
CONECT      CAF    3 CAJ  CAE  CAA
CONECT      CAE    3 CAF  CAI  CAD
CONECT      CAI    3 CAE  NAH  H12
CONECT      NAH    2 CAI  NAG
CONECT      NAG    3 NAH  CAD  H13
CONECT      CAD    3 CAE  NAG  CAC
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAB    3 CAC  CLA  CAA
CONECT      CLA    1 CAB
CONECT      CAA    3 CAF  CAB  H15
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 OAP
CONECT      H12    1 CAI
CONECT      H14    1 CAC
CONECT      H15    1 CAA
CONECT      H13    1 NAG
END   
HET    9R9             32
HETNAM     9R9 1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol
FORMUL      9R9    C13 H15 Cl1 N2 O1

RESIDUE   9RA     54
CONECT      O53    1 C51
CONECT      C51    3 O53  O52  C11
CONECT      O52    2 C51 HO52
CONECT      C11    3 C51  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   C47
CONECT      C9     3 C10  C14  H9
CONECT      C47    3 C14  C48  C4
CONECT      C48    3 C47  H48 H48A
CONECT      C4     3 C47  C3   C5
CONECT      C3     3 C4   C43  C2
CONECT      C43    4 C3   H43 H43A H43B
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C19  C1
CONECT      C19    4 C6   C27  C31  C20
CONECT      C27    4 C19  H27 H27A H27B
CONECT      C31    4 C19  H31 H31A H31B
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C1   C39  C35
CONECT      C1     3 C2   C6   C22
CONECT      C39    4 C22  H39 H39A H39B
CONECT      C35    4 C22  H35 H35A H35B
CONECT     HO52    1 O52
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    9RA             54
HETNAM     9RA 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthale
HETNAM   2 9RA n-2-yl)ethenyl]benzoic acid
FORMUL      9RA    C24 H28 O2

RESIDUE   9RB     39
CONECT      C1     3 C2   C13  N
CONECT      C2     3 C1   C12  N1
CONECT      C3     3 C4   C11  N2
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   O    N3
CONECT      C10    3 C6   C11  H5
CONECT      C11    3 C3   C10  H6
CONECT      C12    3 C2   C14  N4
CONECT      C13    4 C1   H7   H8   H9
CONECT      C14    4 C12  H10  H11  H12
CONECT      O      1 C9
CONECT      N3     3 C9   O1   H13
CONECT      O1     2 N3   H14
CONECT      N2     2 C3   N1
CONECT      N1     2 C2   N2
CONECT      N4     2 C12  N
CONECT      N      3 C1   N4   C
CONECT      C      4 N    H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N3
CONECT      H14    1 O1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    9RB             39
HETNAM     9RB (2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-
HETNAM   2 9RB yl)diazenyl]phenyl}prop-2-enamide
FORMUL      9RB    C15 H17 N5 O2

RESIDUE   9RC     48
CONECT      OAJ    1 CAE
CONECT      CAE    3 OAJ  NAI  NAB
CONECT      NAI    3 CAE  CAL  H1
CONECT      CAL    3 NAI  OAS  CAT
CONECT      OAS    1 CAL
CONECT      CAT    3 CAL  CAU  CAF
CONECT      CAU    4 CAT  H2   H3   H4
CONECT      CAF    3 CAT  NAB  H5
CONECT      NAB    3 CAE  CAF  CAA
CONECT      CAA    4 NAB  OAC  CAD  H6
CONECT      OAC    2 CAA  CAG
CONECT      CAD    4 CAA  CAH  H7   H8
CONECT      CAH    4 CAD  OAK  CAG  H9
CONECT      OAK    2 CAH  H10
CONECT      CAG    4 OAC  CAH  CAR  H11
CONECT      CAR    4 CAG  OAQ  H12  H13
CONECT      OAQ    2 CAR  PAP
CONECT      PAP    4 OAQ  OAO  OAN  OAM
CONECT      OAO    1 PAP
CONECT      OAN    2 PAP  H14
CONECT      OAM    2 PAP  CAV
CONECT      CAV    3 OAM  CAW  CAX
CONECT      CAW    3 CAV  CAY  H15
CONECT      CAY    3 CAW  CBA  H16
CONECT      CBA    3 CAY  NBB  CAZ
CONECT      NBB    3 CBA  OBD  OBC
CONECT      OBD    1 NBB
CONECT      OBC    1 NBB
CONECT      CAZ    3 CBA  CAX  H17
CONECT      CAX    3 CAV  CAZ  H18
CONECT      H1     1 NAI
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAF
CONECT      H6     1 CAA
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAH
CONECT      H10    1 OAK
CONECT      H11    1 CAG
CONECT      H12    1 CAR
CONECT      H13    1 CAR
xxCONECT      H14    1 OAN
CONECT      H15    1 CAW
CONECT      H16    1 CAY
CONECT      H17    1 CAZ
CONECT      H18    1 CAX
END   
HET    9RC             48
HETSYN     9RC PNP-TMP
HETNAM     9RC 5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine
FORMUL      9RC    C16 H18 N3 O10 P1

RESIDUE   9RD     21
CONECT      PT     2 N1   N2
CONECT      N1     4 PT   C1   H1   H12
CONECT      N2     4 PT   C2   H10  H11
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C1   C5   H8   H9
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N1
END   
HET    9RD             21
HETNAM     9RD (cyclohex-1-ene-1,2-diamine)platinum(2+)
FORMUL      9RD    C6 H12 N2 Pt1 2+

RESIDUE   9RF     44
CONECT      C10    3 C12  N09  S11
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C20  C14  C16
CONECT      C20    3 C15  C21 H201
CONECT      C21    3 C20  C12 H211
CONECT      C22    3 C04  C23 H221
CONECT      C24    3 C02  C23  O25
CONECT      C26    4 C27  O25 H262 H261
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    3 C24  C01  C03
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C22  C03  S05
CONECT      C06    4 C07  S05 H062 H061
CONECT      C07    3 C06  N08  S11
CONECT      C12    3 C10  C13  C21
CONECT      C14    3 C13  C15 H141
CONECT      C16    4 C15  F17  F18  F19
CONECT      C23    3 C22  C24 H231
CONECT      C27    3 C26  O28  O29
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      N08    2 C07  N09
CONECT      N09    2 C10  N08
CONECT      O25    2 C24  C26
CONECT      O28    1 C27
CONECT      O29    2 C27  H1
CONECT      S05    2 C04  C06
CONECT      S11    2 C10  C07
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H141    1 C14
CONECT     H231    1 C23
CONECT      H1     1 O29
END   
HET    9RF             44
HETNAM     9RF {2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thia
HETNAM   2 9RF diazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
FORMUL      9RF    C19 H15 F3 N2 O3 S2

RESIDUE   9RH     20
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   O2   C2   C8
CONECT      O2     2 C1   H2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   F1   F2   F3
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    9RH             20
HETNAM     9RH 2,2,2-trifluoromethyl acetophenone hydrate
FORMUL      9RH    C8 H7 F3 O2

RESIDUE   9RI     44
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      N      3 CA   H5   H6
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   CE   H10  H11
CONECT      CE     4 CD   NZ   H12  H13
CONECT      NZ     3 CE   CM   C4
CONECT      CM     4 NZ   H15  H16  H17
CONECT      C4     4 NZ   C5   C3   H18
CONECT      C5     4 C4   C6   H19  H20
CONECT      C6     4 C5   C1   C7   H21
CONECT      C1     4 C6   C2   H22  H23
CONECT      C7     4 C6   C3   H24  H25
CONECT      C3     4 C4   C7   C2   H26
CONECT      C2     4 C1   C3   H27  H28
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H15    1 CM
CONECT      H16    1 CM
CONECT      H17    1 CM
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    9RI             44
HETNAM     9RI (2S)-2-amino-6-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl](
HETNAM   2 9RI methyl)amino}hexanal
FORMUL      9RI    C14 H26 N2 O2

RESIDUE   9RJ     34
CONECT      C1     3 C2   C10  C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C1   C9   H6
CONECT      C15    3 C16  C5   H7
CONECT      C16    3 C15  C17  H8
CONECT      C19    3 C20  C18  H9
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C21  C17  H10
CONECT      O23    2 C20  H11
CONECT      O24    2 C21  H12
CONECT      C18    3 C19  C17  H13
CONECT      C17    3 C16  C22  C18
CONECT      C5     3 C15  C4   C6
CONECT      C4     3 C3   C5   H14
CONECT      C6     3 C1   C7   C5
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 O23
CONECT      H12    1 O24
CONECT      H13    1 C18
CONECT      H14    1 C4
END   
HET    9RJ             34
HETNAM     9RJ 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
FORMUL      9RJ    C18 H14 O2

RESIDUE   9RK     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   H4
CONECT      C8     4 C11  O7   C9   H5
CONECT      C11    4 C8   N12  H6   H7
CONECT      O15    1 C13
CONECT      C16    3 C14  C17  H8
CONECT      O7     2 C4   C8
CONECT      C9     4 C8   O10  H9   H10
CONECT      O10    2 C5   C9
CONECT      N12    3 C11  C13  H11
CONECT      C13    3 O15  N12  C14
CONECT      C14    3 C16  C13  O19
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  O19  H13
CONECT      O19    2 C14  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C16
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N12
CONECT      H12    1 C17
CONECT      H13    1 C18
END   
HET    9RK             32
HETNAM     9RK ~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]
HETNAM   2 9RK furan-2-carboxamide
FORMUL      9RK    C14 H13 N1 O4

RESIDUE   9RL     41
CONECT      C10    4 C09  C11  H1   H2
CONECT      C12    3 C13  C11  H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C16  C14  H5
CONECT      C16    3 C15  C11  H6
CONECT      C19    3 N18  N20  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C09  O23
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  H13
CONECT      C07    3 C06  C08  H14
CONECT      C08    3 C03  C07  H15
CONECT      C09    4 C10  C02  N18  H16
CONECT      C11    3 C10  C12  C16
CONECT      C14    3 C13  C15  CL1
CONECT      C21    3 N20  N22  H17
CONECT      N18    3 C19  C09  N22
CONECT      N20    2 C19  C21
CONECT      N22    2 C21  N18
CONECT      O23    2 C02  H18
CONECT      CL1    1 C14
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C21
CONECT      H18    1 O23
END   
HET    9RL             41
HETNAM     9RL (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol
HETNAM   2 9RL -1-yl)butan-2-ol
FORMUL      9RL    C18 H18 Cl1 N3 O1

RESIDUE   9RM     28
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      FAC    1 CAS
CONECT      FAD    1 CAS
CONECT      FAE    1 CAS
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAO  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAO  CAP  HAI
CONECT      NAJ    2 NAM  CAN
CONECT      NAK    3 CAQ  CAR HNAK
CONECT      NAL    3 CAO  CAQ HNAL
CONECT      NAM    2 NAJ  CAR
CONECT      CAN    3 CAA  NAJ  CAQ
CONECT      CAO    3 CAG  CAI  NAL
CONECT      CAP    3 CAH  CAI  CAS
CONECT      CAQ    3 NAK  NAL  CAN
CONECT      CAR    3 OAB  NAK  NAM
CONECT      CAS    4 FAC  FAD  FAE  CAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAK    1 NAK
CONECT     HNAL    1 NAL
END   
HET    9RM             28
HETNAM     9RM 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-tri
HETNAM   2 9RM azin-3(4H)-one
FORMUL      9RM    C11 H9 F3 N4 O1

RESIDUE   9RN     21
CONECT      C2     4 C3   O2   C1   H1
CONECT      C4     4 C5   O4   C3   H2
CONECT      C5     4 C4   C6   O5   H3
CONECT      C6     4 C5   O3   H4   H5
CONECT      O4     2 C4   H6
CONECT      O5     2 C5   C1
CONECT      O3     2 C6   C3
CONECT      C3     4 C2   C4   O3   H7
CONECT      O2     2 C2   H8
CONECT      C1     4 C2   O5   O1   H9
CONECT      O1     2 C1   H10
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O4
CONECT      H7     1 C3
CONECT      H8     1 O2
CONECT      H9     1 C1
CONECT      H10    1 O1
END   
HET    9RN             21
HETNAM     9RN 3,6-anhydro-D-galactose
FORMUL      9RN    C6 H10 O5

RESIDUE   9RO     82
CONECT      O36    2 C33  H1
CONECT      C33    3 O36  C32  C34
CONECT      C32    3 C33  C31  H2
CONECT      C31    3 C32  C30  H3
CONECT      C34    3 C33  C35  H4
CONECT      C35    3 C34  C30  H5
CONECT      C30    3 C31  C35  C27
CONECT      C27    4 C30  O28  C26  H6
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  H7   H8   H9
CONECT      C26    4 C27  C25  H10  H11
CONECT      C25    4 C26  C24  H12  H13
CONECT      C24    4 C25  C21  H14  H15
CONECT      C21    4 C24  C22  C20  H16
CONECT      C22    4 C21  H17  H18  H19
CONECT      C20    4 C21  C16  C19  H20
CONECT      C16    4 C20  C23  C15  C17
CONECT      C23    4 C16  H21  H22  H23
CONECT      C15    4 C16  C14  H24  H25
CONECT      C14    4 C15  C13  H26  H27
CONECT      C13    4 C14  C12  H28  H29
CONECT      C19    4 C20  C18  H30  H31
CONECT      C18    4 C19  C17  H32  H33
CONECT      C17    4 C16  C18  C12  H34
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C12  C10  H35
CONECT      C10    3 C11  C4   H36
CONECT      C4     3 C10  C3   C5
CONECT      C3     4 C4   C2   H37  H38
CONECT      C2     4 C3   O9   C1   H39
CONECT      O9     2 C2   H40
CONECT      C5     4 C4   C6   H41  H42
CONECT      C6     4 C5   O8   C1   H43
CONECT      O8     2 C6   H44
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   H45  H46
CONECT      H1     1 O36
CONECT      H2     1 C32
CONECT      H3     1 C31
CONECT      H4     1 C34
CONECT      H5     1 C35
CONECT      H6     1 C27
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C13
CONECT      H29    1 C13
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C17
CONECT      H35    1 C11
CONECT      H36    1 C10
CONECT      H37    1 C3
CONECT      H38    1 C3
CONECT      H39    1 C2
CONECT      H40    1 O9
CONECT      H41    1 C5
CONECT      H42    1 C5
CONECT      H43    1 C6
CONECT      H44    1 O8
CONECT      H45    1 C7
CONECT      H46    1 C7
END   
HET    9RO             82
HETNAM     9RO (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})
HETNAM   2 9RO -1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2
HETNAM   3 9RO -yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden
HETNAM   4 9RO -4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-di
HETNAM   5 9RO ol
FORMUL      9RO    C32 H46 O4

RESIDUE   9RP     33
CONECT      N3     3 C2   N5   C11
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C9   H2
CONECT      C10    3 N6   C9   C14
CONECT      C15    3 C9   N13  H3
CONECT      C17    3 C11  C19  H4
CONECT      C20    3 C21  C18  H5
CONECT      C21    3 C20  C19  H6
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O12
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C10  H8
CONECT      C9     3 C8   C10  C15
CONECT      C11    3 N3   C17  C18
CONECT      O12    2 C2   H7
CONECT      N13    2 C15  C16
CONECT      C14    3 C10  C16  H9
CONECT      C16    3 N13  C14  H10
CONECT      C18    3 C20  C11  H11
CONECT      C19    3 C17  C21  H12
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H8     1 N6
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H7     1 O12
END   
HET    9RP             33
HETNAM     9RP 1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5
HETNAM   2 9RP -ol
FORMUL      9RP    C16 H12 N4 O1

RESIDUE   9RQ     45
CONECT      C4     3 C5   C3   H5
CONECT      C14    4 C13  S1   H12  H13
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C11    3 C10  C12  H11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C3   H9
CONECT      C9     3 C10  O2   C18
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C14  C12  C15
CONECT      C3     3 C4   C8   C1
CONECT      O1     2 P1   H17
CONECT      P1     4 O1   C1   O2   O8
CONECT      C1     4 C3   P1   C2   H1
CONECT      C2     4 C1   H3   H4   H2
CONECT      O2     2 C9   P1
CONECT      S1     4 C14  O3   O4   O5
CONECT      O3     2 S1   H14
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  O6   O7
CONECT      O6     2 C16  C17
CONECT      O7     1 C16
CONECT      C17    3 C12  O6   C18
CONECT      C18    3 C9   C17  H16
CONECT      O8     1 P1
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H11    1 C11
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
xxCONECT      H17    1 O1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H2     1 C2
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H1     1 C1
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 O3
END   
HET    9RQ             45
HETNAM     9RQ [2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]pho
HETNAM   2 9RQ sphoryl]oxy-chromen-4-yl]methanesulfonic acid
FORMUL      9RQ    C18 H17 O8 P1 S1

RESIDUE   9RR     69
CONECT      N37    3 C31  H1   H2
CONECT      C31    3 N37  N30  N32
CONECT      N30    2 C31  C29
CONECT      C29    3 N30  N36  C28
CONECT      N36    3 C29  H3   H4
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  C28
CONECT      C34    4 C33  C35  H5   H6
CONECT      C35    4 C34  H7   H8   H9
CONECT      C28    3 C29  C33  C25
CONECT      C25    3 C28  C24  C26
CONECT      C24    3 C25  C23  H10
CONECT      C23    3 C24  C22  H11
CONECT      C26    3 C25  C27  H12
CONECT      C27    3 C26  C22  H13
CONECT      C22    3 C23  C27  O21
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  C19  H14  H15
CONECT      C19    4 C20  C18  H16  H17
CONECT      C18    4 C19  O17  H18  H19
CONECT      O17    2 C18  C14
CONECT      C14    3 O17  C13  C15
CONECT      C13    3 C14  C12  H20
CONECT      C12    3 C13  C11  H21
CONECT      C15    3 C14  C16  H22
CONECT      C16    3 C15  C11  H23
CONECT      C11    3 C12  C16  C5
CONECT      C5     3 C11  C6   C4
CONECT      C6     3 C5   C9   N1
CONECT      C9     4 C6   C10  H24  H25
CONECT      C10    4 C9   H26  H27  H28
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   N8   N3
CONECT      N8     3 C4   H29  H30
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N7
CONECT      N7     3 C2   H31  H32
CONECT      H1     1 N37
CONECT      H2     1 N37
CONECT      H3     1 N36
CONECT      H4     1 N36
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C35
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C13
CONECT      H21    1 C12
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C10
CONECT      H27    1 C10
CONECT      H28    1 C10
CONECT      H29    1 N8
CONECT      H30    1 N8
CONECT      H31    1 N7
CONECT      H32    1 N7
END   
HET    9RR             69
HETNAM     9RR 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethy
HETNAM   2 9RR lpyrimidine-2,4-diamine)
FORMUL      9RR    C27 H32 N8 O2

RESIDUE   9RS     55
CONECT      N3     3 C2   N4   C9
CONECT      C5     3 C8   C1   N7
CONECT      C6     3 C24  C1   N4
CONECT      C8     3 C5   C10  H1
CONECT      C10    3 C8   C22  C12
CONECT      C20    3 C21  C28  C16
CONECT      C21    4 C20  N14  H2   H3
CONECT      C22    3 C10  N18  H4
CONECT      C24    4 C6   H5   H6   H7
CONECT      C26    3 N18  C19  H8
CONECT      C28    3 C20  C27  H9
CONECT      C1     3 C5   C6   C2
CONECT      C2     3 N3   C1   O15
CONECT      N4     2 N3   C6
CONECT      N7     3 C5   C12  H11
CONECT      C9     3 N3   C16  C25
CONECT      C11    3 N13  N14  O17
CONECT      C12    3 C10  N7   C19
CONECT      N13    3 C11  C23  H12
CONECT      N14    3 C21  C11  H13
CONECT      O15    2 C2   H10
CONECT      C16    3 C20  C9   H14
CONECT      O17    1 C11
CONECT      N18    2 C22  C26
CONECT      C19    3 C26  C12  H15
CONECT      C23    3 N13  C29  C30
CONECT      C25    3 C9   C27  H16
CONECT      C27    3 C28  C25  H17
CONECT      C29    3 C23  C31  H18
CONECT      C30    3 C23  C32  H19
CONECT      C31    3 C29  C33  H20
CONECT      C32    3 C30  C33  H21
CONECT      C33    3 C31  C32  H22
CONECT      H1     1 C8
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H11    1 N7
CONECT      H12    1 N13
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H10    1 O15
END   
HET    9RS             55
HETNAM     9RS N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2
HETNAM   2 9RS -yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
FORMUL      9RS    C25 H22 N6 O2

RESIDUE   9RT     34
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C2   H4   H5
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   S1   C12
CONECT      S1     4 C5   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C6   H8
CONECT      C6     4 N2   C7   H9   H10
CONECT      C7     3 C6   C8   N3
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  N3   H14
CONECT      N3     2 C7   C11
CONECT      C12    3 C5   C13  H15
CONECT      C13    3 C2   C12  H16
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 N2
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C13
END   
HET    9RT             34
HETNAM     9RT 4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfona
HETNAM   2 9RT mide
FORMUL      9RT    C13 H15 N3 O2 S1

RESIDUE   9RU     83
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N1
CONECT      N2     3 C1   C2   H1
CONECT      C2     4 N2   C3   C4   H2
CONECT      C3     4 C2   S1   H3   H4
CONECT      S1     2 C3   C5
CONECT      N1     3 C1   C4   H5
CONECT      C4     4 C2   N1   C5   H6
CONECT      C5     4 S1   C4   C6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    3 C9   O2   N3
CONECT      O2     1 C10
CONECT      N3     3 C10  C11  H16
CONECT      C11    4 N3   C12  H17  H18
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14  H20  H21  H22
CONECT      C16    3 C14  C17  N4
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H23  H24  H25
CONECT      C19    3 C12  C17  H26
CONECT      N4     3 C16  C20  C22
CONECT      C20    3 N4   RU1  N5
CONECT      RU1    3 C20  CL1  CL2
CONECT      N5     3 C20  C21  C23
CONECT      C21    4 N5   C22  H27  H40
CONECT      C22    4 N4   C21  H28  H41
CONECT      C23    3 N5   C24  C30
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24  H29  H30  H31
CONECT      C26    3 C24  C27  H32
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  H33  H34  H35
CONECT      C29    3 C27  C30  H36
CONECT      C30    3 C23  C29  C31
CONECT      C31    4 C30  H37  H38  H39
CONECT      CL1    1 RU1
CONECT      CL2    1 RU1
CONECT      H1     1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C31
CONECT      H40    1 C21
CONECT      H41    1 C22
END   
HET    9RU             83
HETNAM     9RU [1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-
HETNAM   2 9RU 1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl
HETNAM   3 9RU ]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-t
HETNAM   4 9RU rimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chl
HETNAM   5 9RU oranyl)ruthenium
FORMUL      9RU    C31 H41 Cl2 N5 O2 Ru1 S1 1+

RESIDUE   9RV     52
CONECT      N3     3 C2   N5   C9
CONECT      C4     3 C8   C1   N6
CONECT      C7     3 C1   N5   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C20  C11
CONECT      C13    3 C9   C19  H3
CONECT      C20    3 C10  N16  H4
CONECT      C21    4 N14  C19  H5   H6
CONECT      C22    3 C24  C9   H7
CONECT      C24    3 C22  C26  H8
CONECT      C26    3 C24  C19  H9
CONECT      C28    4 C27  C29  H10  H11
CONECT      C1     3 C4   C7   C2
CONECT      C2     3 N3   C1   O15
CONECT      N5     2 N3   C7
CONECT      N6     3 C4   C11  H13
CONECT      C9     3 N3   C13  C22
CONECT      C11    3 C10  N6   C18
CONECT      C12    3 N14  O17  C25
CONECT      N14    3 C21  C12  H14
CONECT      O15    2 C2   H12
CONECT      N16    2 C20  C23
CONECT      O17    1 C12
CONECT      C18    3 C11  C23  H15
CONECT      C19    3 C13  C21  C26
CONECT      C23    3 N16  C18  H16
CONECT      C25    4 C12  C27  H17  H18
CONECT      C27    4 C28  C25  H19  H20
CONECT      C29    4 C28  H21  H22  H23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H13    1 N6
CONECT      H14    1 N14
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H12    1 O15
END   
HET    9RV             52
HETNAM     9RV N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-p
HETNAM   2 9RV yrazol-1-yl]phenyl}methyl)pentanamide
FORMUL      9RV    C22 H23 N5 O2

RESIDUE   9RW     21
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD   H1
CONECT      CG     4 CD   C3   CB   H2
CONECT      C3     4 CG   H3   H4   H5
CONECT      CB     3 CG   CA   C9
CONECT      CA     3 CB   C    H6
CONECT      C      3 CA   C7   H7
CONECT      C7     3 C    C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 CB   C8   H10
CONECT      H1     1 OE2
CONECT      H2     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 CA
CONECT      H7     1 C
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
END   
HET    9RW             21
HETNAM     9RW (2~{S})-2-phenylpropanoic acid
FORMUL      9RW    C9 H10 O2

RESIDUE   9RX     42
CONECT      C10    3 N09  N11  S12
CONECT      C15    4 C14  S12 H151 H152
CONECT      C17    3 C18  C25  N19
CONECT      C20    3 N13  N19  N21
CONECT      C22    3 C18  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C03  O27  O28
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C26  C02  C04
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  N08  N11
CONECT      C14    3 C15  N13  O16
CONECT      C18    3 C17  C22  N21
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C17  C24 H251
CONECT      N08    3 C07  N09  H1
CONECT      N09    2 C10  N08
CONECT      N11    2 C10  C07
CONECT      N13    3 C20  C14 H131
CONECT      N19    3 C17  C20  H2
CONECT      N21    2 C20  C18
CONECT      O16    1 C14
CONECT      O27    2 C26  H4
CONECT      O28    1 C26
CONECT      S12    2 C10  C15
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT      H1     1 N08
CONECT     H131    1 N13
CONECT      H2     1 N19
CONECT      H4     1 O27
END   
HET    9RX             42
HETNAM     9RX 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-eth
HETNAM   2 9RX yl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
FORMUL      9RX    C18 H14 N6 O3 S1

RESIDUE   9RY     51
CONECT      N3     3 C2   N5   C11
CONECT      C4     3 C1   N6   C9
CONECT      C7     3 C10  N6   N13
CONECT      C8     3 C1   N5   H1
CONECT      C10    3 C7   C21  C9
CONECT      C17    3 C22  C11  H2
CONECT      C20    3 N13  N16  H3
CONECT      C21    3 C10  N16  H4
CONECT      C22    3 C17  C23  C27
CONECT      C24    3 C28  N14  C29
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C24  C30  H6
CONECT      C1     3 C4   C8   C2
CONECT      C2     3 N3   C1   O19
CONECT      N5     2 N3   C8
CONECT      N6     3 C4   C7   H8
CONECT      C9     3 C4   C10  H9
CONECT      C11    3 N3   C17  C25
CONECT      C12    3 N14  N15  O18
CONECT      N13    2 C7   C20
CONECT      N14    3 C24  C12  H10
CONECT      N15    3 C12  C23  H11
CONECT      N16    2 C20  C21
CONECT      O18    1 C12
CONECT      O19    2 C2   H7
CONECT      C23    4 C22  N15  H12  H13
CONECT      C25    3 C26  C11  H14
CONECT      C27    3 C22  C26  H15
CONECT      C29    3 C24  C31  H16
CONECT      C30    3 C28  C32  H17
CONECT      C31    3 C29  C32  H18
CONECT      C32    3 C30  C31  H19
CONECT      H1     1 C8
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H8     1 N6
CONECT      H9     1 C9
CONECT      H10    1 N14
CONECT      H11    1 N15
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H7     1 O19
END   
HET    9RY             51
HETNAM     9RY N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H
HETNAM   2 9RY -pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
FORMUL      9RY    C23 H19 N7 O2

RESIDUE   9RZ     67
CONECT      C1     3 N2   O3   C4
CONECT      C7     3 C4   C6   O8
CONECT      C9     3 C10  C6   N13
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  C14  N12
CONECT      C14    3 C11  O15  N17
CONECT      C16    4 C21  N17  H1   H2
CONECT      C19    4 C20  C18  O22  H3
CONECT      C20    4 C19  C21  H4   H5
CONECT      C21    4 C16  C20  H7   H6
CONECT      C24    3 N2   C25  C29
CONECT      C27    3 C26  C29  H8
CONECT      C30    4 N2   H10  H11  H9
CONECT      C32    4 C33  N31  H13  H12
CONECT      C33    4 C32  O34  H14  H15
CONECT      C35    4 O34  C36  H17  H16
CONECT      N2     3 C1   C24  C30
CONECT      O3     1 C1
CONECT      C4     3 C1   C7   C5
CONECT      C5     3 C10  C4   H18
CONECT      C6     3 C7   C9   H19
CONECT      O8     2 C7   H20
CONECT      N12    2 C11  N13
CONECT      N13    3 C9   N12 HN13
CONECT      O15    1 C14
CONECT      N17    3 C14  C16  C18
CONECT      C18    4 C19  N17  H23  H22
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  H25  H26  H24
CONECT      C25    3 C24  C28  H27
CONECT      C26    3 C27  C28  N31
CONECT      C28    3 C25  C26  H28
CONECT      C29    3 C24  C27  H29
CONECT      N31    3 C32  C26  C36
CONECT      O34    2 C33  C35
CONECT      C36    4 C35  N31  H30  H31
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H7     1 C21
CONECT      H6     1 C21
CONECT      H8     1 C27
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H9     1 C30
CONECT      H13    1 C32
CONECT      H12    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H17    1 C35
CONECT      H16    1 C35
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 O8
CONECT     HN13    1 N13
CONECT      H23    1 C18
CONECT      H22    1 C18
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H24    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C36
CONECT      H31    1 C36
END   
HET    9RZ             67
HETNAM     9RZ 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl
HETNAM   2 9RZ -~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazol
HETNAM   3 9RZ e-5-carboxamide
FORMUL      9RZ    C26 H31 N5 O5

RESIDUE   9S0     44
CONECT      O1     2 C14  C17
CONECT      O2     2 C21  C26
CONECT      C11    4 C12  C13  C15  H5
CONECT      C12    3 C11  C14  C16
CONECT      C13    3 C11  C18  C20
CONECT      C14    3 O1   C12  N6
CONECT      C15    3 C11  C17  C23
CONECT      C19    3 C18  N8   C22
CONECT      C18    3 C13  C19  H6
CONECT      C17    3 O1   C15  N9
CONECT      C16    3 C12  N7   C24
CONECT      N7     2 C16  N6
CONECT      N8     3 C19  O4   O5
CONECT      N9     3 C17  H3   H4
CONECT      C20    3 C13  C21  H7
CONECT      C21    3 O2   C20  C22
CONECT      C22    3 C19  C21  O3
CONECT      N6     3 C14  N7   H2
CONECT      C26    4 O2   H13  H14  H12
CONECT      C25    4 C24  C27  H11  H10
CONECT      C24    4 C16  C25  H9   H8
CONECT      C23    2 C15  N10
CONECT      O3     2 C22  H1
CONECT      O4     1 N8
CONECT      O5     1 N8
CONECT      N10    1 C23
CONECT      C27    4 C25  H15  H16  H17
CONECT      H5     1 C11
CONECT      H6     1 C18
CONECT      H3     1 N9
CONECT      H4     1 N9
CONECT      H7     1 C20
CONECT      H2     1 N6
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H12    1 C26
CONECT      H11    1 C25
CONECT      H10    1 C25
CONECT      H9     1 C24
CONECT      H8     1 C24
CONECT      H1     1 O3
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
END   
HET    9S0             44
HETNAM     9S0 (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-pr
HETNAM   2 9S0 opyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
FORMUL      9S0    C17 H17 N5 O5

RESIDUE   9S1     54
CONECT      N3     3 C2   N5   C11
CONECT      C4     3 C7   C1   N6
CONECT      C7     3 C4   C9   H1
CONECT      C8     3 C1   N5   H2
CONECT      C13    3 N15  N16  O18
CONECT      C17    3 C11  C23  H3
CONECT      C20    3 C22  C12  H4
CONECT      C22    3 C20  C14  H5
CONECT      C24    4 N16  C23  H6   H7
CONECT      C26    3 C11  C27  H8
CONECT      C28    3 C23  C27  H9
CONECT      C1     3 C4   C8   C2
CONECT      C2     3 N3   C1   O19
CONECT      N5     2 N3   C8
CONECT      N6     3 C4   C12  H11
CONECT      C9     3 C7   N10  C12
CONECT      N10    2 C9   C14
CONECT      C11    3 N3   C17  C26
CONECT      C12    3 C20  N6   C9
CONECT      C14    3 C22  N10  N21
CONECT      N15    3 C13  C25  H12
CONECT      N16    3 C13  C24  H13
CONECT      O18    1 C13
CONECT      O19    2 C2   H10
CONECT      N21    3 C14  H14  H15
CONECT      C23    3 C17  C24  C28
CONECT      C25    3 N15  C29  C30
CONECT      C27    3 C26  C28  H16
CONECT      C29    3 C25  C31  H17
CONECT      C30    3 C25  C32  H18
CONECT      C31    3 C29  C33  H19
CONECT      C32    3 C30  C33  H20
CONECT      C33    3 C31  C32  H21
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H11    1 N6
CONECT      H12    1 N15
CONECT      H13    1 N16
CONECT      H14    1 N21
CONECT      H15    1 N21
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H10    1 O19
END   
HET    9S1             54
HETNAM     9S1 N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydr
HETNAM   2 9S1 oxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
FORMUL      9S1    C24 H21 N7 O2

RESIDUE   9S3     69
CONECT      O      1 C17
CONECT      C17    3 O    C18  N2
CONECT      C18    4 C17 H181 H182 H183
CONECT      N2     3 C17  C2   C16
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C16    3 N2   C11  C15
CONECT      C11    3 C16  C4   C12
CONECT      C4     4 C11  N1   C3   H4
CONECT      N1     3 C4   C5   H1
CONECT      C5     3 N1   C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C19
CONECT      C12    3 C11  C13  H12
CONECT      C19    3 C13  C30  C20
CONECT      C30    3 C19  C29  H30
CONECT      C29    3 C30  C22  H29
CONECT      C22    3 C29  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C23    4 C22  N3  H231 H232
CONECT      N3     3 C23  C28  C24
CONECT      C28    4 N3   C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 N3   C25 H241 H242
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H1     1 N1
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT      H29    1 C29
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    9S3             69
HETNAM     9S3 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-y
HETNAM   2 9S3 lmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
FORMUL      9S3    C30 H35 N3 O1

RESIDUE   9S4     37
CONECT      O1B    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    2 C1   H1
CONECT      C2     3 C1   C3   O6
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   O8   H7
CONECT      C9     4 C8   O9   H8   H9
CONECT      O9     2 C9   H10
CONECT      O8     2 C8   H11
CONECT      C5     4 C6   C4   N5   H12
CONECT      C4     4 C3   C5   O4   H13
CONECT      O4     2 C4   H14
CONECT      N5     3 C5   C10  H15
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H16  H17  H18
CONECT      H1     1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 O9
CONECT      H11    1 O8
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 O4
CONECT      H15    1 N5
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
END   
HET    9S4             37
HETNAM     9S4 (2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bi
HETNAM   2 9S4 s(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetra
HETNAM   3 9S4 hydropyran-1-ium-6-carboxylic acid
FORMUL      9S4    C11 H17 F1 N1 O7 1+

RESIDUE   9S5     51
CONECT      N3     3 C7   C2   H8
CONECT      C4     3 C3   N1   H5
CONECT      N2     2 C6   C3
CONECT      C7     3 N3   N5   N4
CONECT      C6     3 N2   C5   H7
CONECT      C9     3 C8   C10  C11
CONECT      C13    4 C12  C14  H13  H14
CONECT      C8     3 C9   N4   H9
CONECT      N5     2 C7   C10
CONECT      C18    4 C19  O2   H22  H21
CONECT      C16    4 C14  C17  H18  H17
CONECT      C19    4 C18  C14  H23  H24
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     4 N3   C1   C3   H1
CONECT      C3     3 C4   N2   C2
CONECT      N1     2 C4   C5
CONECT      C5     3 C6   N1   H6
CONECT      N4     2 C7   C8
CONECT      C10    3 C9   N5   H10
CONECT      C11    3 C9   O1   N6
CONECT      O1     1 C11
CONECT      N6     3 C11  C12  C15
CONECT      C12    4 C13  N6   H11  H12
CONECT      C14    4 C13  C16  C19  C15
CONECT      C15    4 N6   C14  H16  H15
CONECT      C17    4 C16  O2   H19  H20
CONECT      O2     2 C18  C17
CONECT      H8     1 N3
CONECT      H5     1 C4
CONECT      H7     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H9     1 C8
CONECT      H22    1 C18
CONECT      H21    1 C18
CONECT      H18    1 C16
CONECT      H17    1 C16
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H1     1 C2
CONECT      H6     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H16    1 C15
CONECT      H15    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C17
END   
HET    9S5             51
HETNAM     9S5 (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2
HETNAM   2 9S5 -yl)ethyl]amino}pyrimidin-5-yl)methanone
FORMUL      9S5    C19 H24 N6 O2

RESIDUE   9S6     70
CONECT      C12    3 C13  C11 H121
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15 H141
CONECT      C17    3 C18  C22  C16
CONECT      C18    3 C17  C19 H181
CONECT      C22    3 C17  C21 H221
CONECT      C24    3 C25  C29  C16
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O28 H272 H271
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C34    3 C29  C33 H341
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    4 C01  C03  N04 H021
CONECT      C03    4 C02 H032 H031 H033
CONECT      C05    4 C06  N04 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      C08    4 C09  N07 H081 H082
CONECT      C09    4 C08  N04 H092 H091
CONECT      C10    3 C11  C15  N07
CONECT      C11    3 C12  C10 H111
CONECT      C15    3 C14  C10 H151
CONECT      C16    3 C13  C17  C24
CONECT      C19    3 C18  C20  O23
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C22  C20 H211
CONECT      C33    3 C32  C34 H331
CONECT      N04    3 C02  C05  C09
CONECT      N07    3 C06  C08  C10
CONECT      O23    2 C19 H231
CONECT      O28    2 C27 H281
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H221    1 C22
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H033    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H331    1 C33
CONECT     H231    1 O23
CONECT     H281    1 O28
END   
HET    9S6             70
HETNAM     9S6 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpipera
HETNAM   2 9S6 zin-1-yl)phenyl]pent-1-enyl]phenol
FORMUL      9S6    C30 H36 N2 O2

RESIDUE   9S7     38
CONECT      O1B    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    2 C1   H1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H4
CONECT      C7     4 C6   C8   O7   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   O9   H8   H9
CONECT      O9     2 C9   H10
CONECT      O7     2 C7   H11
CONECT      C5     4 C6   C4   N5   H12
CONECT      C4     4 C3   C5   O4   H13
CONECT      O4     2 C4   H14
CONECT      N5     3 C5   C10  H15
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H16  H17  H18
CONECT      H1     1 O1A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 O9
CONECT      H11    1 O7
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 O4
CONECT      H15    1 N5
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
END   
HET    9S7             38
HETSYN     9S7 5-(acetylamino)-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-t
HETSYN   2 9S7 hreo-L-galacto-nononic acid
HETNAM     9S7 5-acetamido-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo
HETNAM   2 9S7 -L-galacto-nononic acid
FORMUL      9S7    C11 H18 F1 N1 O7

RESIDUE   9S8      8
CONECT      S1     3 FE2  FE4  FE9
CONECT      FE2    2 S1   S3
CONECT      S3     2 FE2  FE4
CONECT      FE4    4 S1   S3   S5   S7
CONECT      S5     2 FE4  FE6
CONECT      FE6    2 S5   S7
CONECT      S7     3 FE4  FE6  FE9
CONECT      FE9    2 S1   S7
END   
HET    9S8              8
HETNAM     9S8 Non-cubane [4Fe-4S]-cluster
FORMUL      9S8    Fe4 S4

RESIDUE   9SB     12
CONECT      C1     4 C2   BR1  H1   H2
CONECT      C2     4 C1   S2   H3   H4
CONECT      BR1    1 C1
CONECT      S2     4 C2   O1S  O2S  O3S
CONECT      O1S    1 S2
CONECT      O2S    2 S2   H5
CONECT      O3S    1 S2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O2S
END   
HET    9SB             12
HETNAM     9SB 2-bromanylethanesulfonic acid
FORMUL      9SB    C2 H5 Br1 O3 S1

RESIDUE   9SC     57
CONECT      N1     3 C7   C10  C3
CONECT      N3     3 C19  C23  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C7     4 N1   C8   H5   H6
CONECT      C8     4 C7   N2   H7   H8
CONECT      C10    4 N1   C9   H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C15    3 C20  C16  O1
CONECT      C17    3 C16  C18  H13
CONECT      C20    3 C15  C19  H14
CONECT      C21    4 C22  C18  H15  H16
CONECT      C22    4 C21  C23  H17  H18
CONECT      C1     3 C6   C2   CL1
CONECT      C11    4 C12  N2   H19  H20
CONECT      C12    4 C13  C11  H21  H22
CONECT      C14    4 C13  O1   H23  H24
CONECT      C16    3 C15  C17  H25
CONECT      C18    3 C17  C21  C19
CONECT      C19    3 N3   C20  C18
CONECT      C2     3 C1   C3   CL2
CONECT      C23    3 N3   C22  O2A
CONECT      C3     3 N1   C4   C2
CONECT      C9     4 C10  N2   H26  H27
CONECT      N2     3 C8   C11  C9
CONECT      O1     2 C15  C14
CONECT      O2A    1 C23
CONECT      CL1    1 C1
CONECT      CL2    1 C2
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C9
CONECT      H27    1 C9
END   
HET    9SC             57
HETSYN     9SC Aripiprazole
HETNAM     9SC 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy
HETNAM   2 9SC ]-3,4-dihydro-1H-quinolin-2-one
FORMUL      9SC    C23 H27 Cl2 N3 O2

RESIDUE   9SD     37
CONECT      O1B    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    2 C1   H1
CONECT      C2     3 C1   C3   O6
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      C4     4 C3   C5   O4   H4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H5
CONECT      C7     4 C6   C8   O7   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   O9   H9   H10
CONECT      O9     2 C9   H11
CONECT      O7     2 C7   H12
CONECT      C5     4 C4   C6   N5   H13
CONECT      N5     3 C5   C10  H14
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H15  H16  H17
CONECT      O4     2 C4   H18
CONECT      H1     1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O9
CONECT      H12    1 O7
CONECT      H13    1 C5
CONECT      H14    1 N5
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 O4
END   
HET    9SD             37
HETNAM     9SD (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bi
HETNAM   2 9SD s(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetra
HETNAM   3 9SD hydropyran-1-ium-6-carboxylic acid
FORMUL      9SD    C11 H17 F1 N1 O7 1+

RESIDUE   9SE     21
CONECT      C2     4 C2A  N3   C2B  SE1
CONECT      C5     4 SE1  C4   H1   H2
CONECT      O      1 C2A
CONECT      C2A    3 C2   O    OXT
CONECT      OXT    2 C2A  H3
CONECT      N3     3 C2   C4   H4
CONECT      C2B    4 C2   H6   H7   H8
CONECT      SE1    2 C2   C5
CONECT      C4     4 C5   N3   C4A  H9
CONECT      C4A    3 C4   O41  O42
CONECT      O41    2 C4A  H10
CONECT      O42    1 C4A
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 OXT
CONECT      H4     1 N3
CONECT      H6     1 C2B
CONECT      H7     1 C2B
CONECT      H8     1 C2B
CONECT      H9     1 C4
CONECT      H10    1 O41
END   
HET    9SE             21
HETNAM     9SE (2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxy
HETNAM   2 9SE lic acid
FORMUL      9SE    C6 H9 N1 O4 Se1

RESIDUE   9SF     41
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   H1
CONECT      C5     3 C6   C10  H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C5   C4   C9
CONECT      C1'    4 C21  N3   H6   H7
CONECT      C2'    4 C3'  C39  N1'  H8
CONECT      C21    3 C1'  C3'  O4'
CONECT      C3'    4 C2'  C21  H9   H10
CONECT      C39    4 C2'  C4'  O7'  H11
CONECT      C4     3 C10  N3   O11
CONECT      C4'    4 C39  C5'  H12  H13
CONECT      C5'    4 C4'  C6'  H14  H15
CONECT      C6'    4 C5'  N1'  H16  H17
CONECT      C9     3 N1   C8   C10
CONECT      N1'    3 C2'  C6'  H18
CONECT      N3     3 C2   C1'  C4
CONECT      O11    1 C4
CONECT      O4'    1 C21
CONECT      O7'    2 C39  H20
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1'
CONECT      H7     1 C1'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 C3'
CONECT      H11    1 C39
CONECT      H12    1 C4'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C6'
CONECT      H17    1 C6'
CONECT      H18    1 N1'
CONECT      H20    1 O7'
END   
HET    9SF             41
HETNAM     9SF 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quin
HETNAM   2 9SF azolin-4(3H)-one
FORMUL      9SF    C16 H19 N3 O3

RESIDUE   9SG     38
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  N5
CONECT      C11    4 C10 H111 H113 H112
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   C3   H4   H7A
CONECT      C3     4 C4   FAI  C2   H32
CONECT      FAI    1 C3
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   C2
CONECT      C2     4 C3   O6   FAJ  C1
CONECT      FAJ    1 C2
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7A    1 C4
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT     HO1B    1 O1B
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
END   
HET    9SG             38
HETSYN     9SG (2~{R},3~{R},5~{R},6~{R})-5-acetamido-2,3-bis(fluoranyl
HETSYN   2 9SG )-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-c
HETSYN   3 9SG arboxylic  acid
HETNAM     9SG (2R,3R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-6-[(1R,2R)
HETNAM   2 9SG -1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
FORMUL      9SG    C11 H17 F2 N1 O7

RESIDUE   9SI     56
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C1     4 C3   N1   H1   H3
CONECT      C2     3 N1   N3   H2
CONECT      C3     3 C1   C7   C12
CONECT      N1     3 C6   C1   C2
CONECT      C7     3 C3   C9   H4
CONECT      C9     3 C7   C10  H5
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C3   C11  H7
CONECT      C13    4 C10  N10  H10  H9
CONECT      C8     3 N7   N9   H8
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      N10    3 C13  H17  H18
CONECT      N3     2 C4   C2
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H10    1 C13
CONECT      H9     1 C13
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H17    1 N10
CONECT      H18    1 N10
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HOP2    1 OP2
CONECT      OP3    2 P   HOP3
CONECT     HOP3    1 OP3
END   
HET    9SI             56
HETSYN     9SI 1-benzylamine-adenosine
HETNAM     9SI [(2R,3S,4R,5R)-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-a
HETNAM   2 9SI zanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]me
HETNAM   3 9SI thyl dihydrogen phosphate
FORMUL      9SI    C18 H24 N6 O7 P

RESIDUE   9SJ     38
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  N5
CONECT      C11    4 C10  H1   H2   H3
CONECT      N5     3 C10  C5   H4
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H6
CONECT      O4     2 C4   H7
CONECT      C3     4 C4   F1   C2   H8
CONECT      F1     1 C3
CONECT      C6     4 C5   O6   C7   H9
CONECT      O6     2 C6   C2
CONECT      C2     4 C3   O6   C1   H10
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   O8   C9   H14
CONECT      O8     2 C8   H15
CONECT      C9     4 C8   O9   H16  H17
CONECT      O9     2 C9   H18
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 N5
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 C2
CONECT      H11    1 O1B
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 O8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 O9
END   
HET    9SJ             38
HETSYN     9SJ 5-(acetylamino)-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-t
HETSYN   2 9SJ hreo-L-galacto-nononic acid
HETNAM     9SJ 5-acetamido-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-threo
HETNAM   2 9SJ -L-galacto-nononic acid
FORMUL      9SJ    C11 H18 F1 N1 O7

RESIDUE   9SK     78
CONECT      C10    4 C11  C43  O09 H101
CONECT      C13    4 C11  C14  O16 H131
CONECT      C17    4 C43  O16  S18 H171
CONECT      C21    4 C22  C24  O20 H211
CONECT      C22    4 C21  O23 H222 H221
CONECT      C24    4 C21  C26  O25 H241
CONECT      C26    4 C24  C41  N27 H261
CONECT      C28    3 C29  N27 H281
CONECT      C02    3 C07  O01  O03
CONECT      C04    3 C05  C50  O03
CONECT      C05    3 C04  C06  C45
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  O09 H081 H082
CONECT      C11    4 C10  C13  O12 H111
CONECT      C14    4 C13  O15 H141 H142
CONECT      C19    4 C41  O20  S18 H191
CONECT      C29    3 C28  C30  N39
CONECT      C30    3 C29  C31  C38
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C34  F33
CONECT      C34    3 C32  C36  F35
CONECT      C36    3 C34  C38  F37
CONECT      C38    3 C30  C36 H381
CONECT      C41    4 C26  C19  O42 H411
CONECT      C43    4 C10  C17  O44 H431
CONECT      C45    3 C05  C47  F46
CONECT      C47    3 C45  C49  F48
CONECT      C49    3 C47  C50 H491
CONECT      C50    3 C04  C49 H501
CONECT      F33    1 C32
CONECT      F35    1 C34
CONECT      F37    1 C36
CONECT      F46    1 C45
CONECT      F48    1 C47
CONECT      N27    3 C26  C28  N40
CONECT      N39    2 C29  N40
CONECT      N40    2 N27  N39
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      O09    2 C10  C08
CONECT      O12    2 C11 H121
CONECT      O15    2 C14 H151
CONECT      O16    2 C13  C17
CONECT      O20    2 C21  C19
CONECT      O23    2 C22 H231
CONECT      O25    2 C24 H251
CONECT      O42    2 C41 H421
CONECT      O44    2 C43 H441
CONECT      S18    2 C17  C19
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H311    1 C31
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H431    1 C43
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H121    1 O12
CONECT     H151    1 O15
CONECT     H231    1 O23
CONECT     H251    1 O25
CONECT     H421    1 O42
CONECT     H441    1 O44
CONECT     H171    1 C17
CONECT     H191    1 C19
END   
HET    9SK             78
HETNAM     9SK 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-
HETNAM   2 9SK 2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-
HETNAM   3 9SK (hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluo
HETNAM   4 9SK ranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5
HETNAM   5 9SK -bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
FORMUL      9SK    C30 H28 F5 N3 O11 S1

RESIDUE   9SL     38
CONECT      C10    4 N09  N11  C14  C16
CONECT      C20    4 N09  C19  H1   H2
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  N21
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  H3   H4
CONECT      C05    4 C04  N06  C14  H5
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  N09
CONECT      N08    3 C07  H6   H7
CONECT      N09    3 C10  C20  C07
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N15
CONECT      N13    3 C12  C14  H8
CONECT      C14    4 C10  C05  N13  H9
CONECT      N15    3 C12  H10  H11
CONECT      C16    4 C10  O17  O18  C19
CONECT      O17    2 C16  H12
CONECT      O18    2 C16  H13
CONECT      C19    4 C20  C16  H14  H15
CONECT      N21    3 C02  H16  H17
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 N08
CONECT      H7     1 N08
CONECT      H9     1 C14
CONECT      H10    1 N15
CONECT      H11    1 N15
CONECT      H12    1 O17
CONECT      H13    1 O18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 N21
CONECT      H17    1 N21
CONECT      H8     1 N13
END   
HET    9SL             38
HETSYN     9SL Saxitoxin
HETNAM     9SL [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-te
HETNAM   2 9SL trahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamat
HETNAM   3 9SL e
FORMUL      9SL    C10 H17 N7 O4

RESIDUE   9SM     38
CONECT      O1B    2 C1  HO1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   FAJ  C3   O6
CONECT      FAJ    1 C2
CONECT      C3     4 C2   FAI  C4   H32
CONECT      FAI    1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT     HO1B    1 O1B
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
END   
HET    9SM             38
HETSYN     9SM (2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-
HETSYN   2 9SM 2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-
HETSYN   3 9SM oxane-2-c  arboxylic acid
HETNAM     9SM (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)p
HETNAM   2 9SM ropyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic
HETNAM   3 9SM  acid
FORMUL      9SM    C11 H17 F2 N1 O7

RESIDUE   9SN     51
CONECT      C5     3 N4   N6   HC5
CONECT      N1     3 C2  HN1B HN1A
CONECT      C7     4 C18  N6   O8   HC7
CONECT      C9     4 C10  C16  O8   HC9
CONECT      C10    4 C9   O11 H10B H10A
CONECT      C3     3 C2   C20  N4
CONECT      C2     3 N1   C3   N23
CONECT      C16    4 C9   C18  O17 HC16
CONECT      C18    4 C7   C16  O19 HC18
CONECT      C20    3 C3   N21  N6
CONECT      C22    3 N21  N23 HC22
CONECT      C24    3 C25  O14  O26
CONECT      C25    3 C24  C27  C31
CONECT      C27    3 C25  C28  F33
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    3 C29  C31 HC30
CONECT      C31    3 C25  C30  N32
CONECT      F33    1 C27
CONECT      N21    2 C20  C22
CONECT      N23    2 C2   C22
CONECT      N32    3 C31 H32B H32A
CONECT      N4     2 C5   C3
CONECT      N6     3 C5   C7   C20
CONECT      O11    2 C10  P12
CONECT      O13    2 P12 HO13
CONECT      O14    2 C24  P12
CONECT      O15    1 P12
CONECT      O17    2 C16 HO17
CONECT      O19    2 C18 HO19
CONECT      O26    1 C24
CONECT      O8     2 C7   C9
CONECT      P12    4 O11  O13  O14  O15
CONECT      HC5    1 C5
CONECT     HN1B    1 N1
CONECT     HN1A    1 N1
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     H10B    1 C10
CONECT     H10A    1 C10
CONECT     HC16    1 C16
CONECT     HC18    1 C18
CONECT     HC22    1 C22
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     H32B    1 N32
CONECT     H32A    1 N32
xxCONECT     HO13    1 O13
CONECT     HO17    1 O17
CONECT     HO19    1 O19
END   
HET    9SN             51
HETNAM     9SN 6-fluoroanthraniloyl-AMP
FORMUL      9SN    C17 H18 F1 N6 O8 P1

RESIDUE   9SP     38
CONECT      O1B    2 C1  HO1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   FAJ  C3   O6
CONECT      FAJ    1 C2
CONECT      C3     4 C2   FAI  C4   H32
CONECT      FAI    1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT      O7     2 C7   HO7
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT     HO1B    1 O1B
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
END   
HET    9SP             38
HETSYN     9SP (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R})-
HETSYN   2 9SP 1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-
HETSYN   3 9SP oxane-2-c  arboxylic acid
HETNAM     9SP (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-bis(oxidanyl)p
HETNAM   2 9SP ropyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic
HETNAM   3 9SP  acid
FORMUL      9SP    C11 H17 F2 N1 O7

RESIDUE   9SQ     22
CONECT      C1     4 SE1  N1   H1   H2
CONECT      C2     4 SE2  N1   H3   H4
CONECT      C3     2 FE1  O3
CONECT      C4     2 FE1  N4
CONECT      C5     3 FE2  O5   FE1
CONECT      C6     2 FE2  N6
CONECT      C7     2 O7   FE2
CONECT      O7     1 C7
CONECT      O5     1 C5
CONECT      N6     1 C6
CONECT      SE1    3 C1   FE2  FE1
CONECT      SE2    3 C2   FE2  FE1
CONECT      O3     1 C3
CONECT      N4     1 C4
CONECT      N1     3 C1   C2   H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H11    1 N1
END   
HET    9SQ             22
HETNAM     9SQ dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethaneselen
HETNAM   2 9SQ ato- 1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)
FORMUL      9SQ    C7 H5 Fe2 N3 O3 Se2 2+

RESIDUE   9SR     39
CONECT      N12    3 C13  C11  H18
CONECT      C13    3 N12  N14  N18
CONECT      C15    4 C17  N14  O16  H1
CONECT      C17    4 C15  C05  C11  H2
CONECT      C21    4 C03  O22  H3   H4
CONECT      C02    4 C03  C19  O01  H5
CONECT      C03    4 C21  C02  C05  O04
CONECT      C05    4 C17  C03  O06  H6
CONECT      C07    4 C09  O01  O06  O08
CONECT      C09    4 C07  C11  O10  H7
CONECT      C11    4 N12  C17  C09  C19
CONECT      C19    4 C02  C11  O20  H8
CONECT      N14    2 C13  C15
CONECT      N18    3 C13  H10  H11
CONECT      O01    2 C02  C07
CONECT      O04    2 C03  H12
CONECT      O06    2 C05  C07
CONECT      O08    2 C07  H13
CONECT      O10    2 C09  H14
CONECT      O16    2 C15  H15
CONECT      O20    2 C19  H16
CONECT      O22    2 C21  H17
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C09
CONECT      H8     1 C19
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H12    1 O04
CONECT      H13    1 O08
CONECT      H14    1 O10
CONECT      H15    1 O16
CONECT      H16    1 O20
CONECT      H17    1 O22
CONECT      H18    1 N12
END   
HET    9SR             39
HETSYN     9SR Tetrodotoxin
HETNAM     9SR (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymet
HETNAM   2 9SR hyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6
HETNAM   3 9SR ~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred nam
HETNAM   4 9SR e)
FORMUL      9SR    C11 H17 N3 O8

RESIDUE   9SS     45
CONECT      N3     3 C4   C5   H3
CONECT      C4     3 N3   N2   N1
CONECT      N2     2 C4   C1
CONECT      C7     4 C6   C5   H7   H6
CONECT      C6     4 C7   C5   H5   H4
CONECT      C9     3 C8   N4   H8
CONECT      C13    4 N6   C14  H12  H11
CONECT      C8     3 C9   C5   C11
CONECT      N5     2 C10  C11
CONECT      C18    2 C16  N7
CONECT      C16    4 C18  C15  C17  H17
CONECT      C1     3 N2   C2   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   N1   H2
CONECT      N1     2 C4   C3
CONECT      C5     4 N3   C7   C6   C8
CONECT      N4     2 C9   C10
CONECT      C10    3 N5   N4   H9
CONECT      C11    3 C8   N5   H10
CONECT      C12    3 C2   O1   N6
CONECT      O1     1 C12
CONECT      N6     3 C13  C12  C17
CONECT      C14    4 C13  C15  H14  H13
CONECT      C15    4 C16  C14  H15  H16
CONECT      C17    4 C16  N6   H19  H18
CONECT      N7     1 C18
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H5     1 C6
CONECT      H4     1 C6
CONECT      H8     1 C9
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H17    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H19    1 C17
CONECT      H18    1 C17
END   
HET    9SS             45
HETNAM     9SS (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimid
HETNAM   2 9SS ine-5-carbonyl)piperidine-3-carbonitrile
FORMUL      9SS    C18 H19 N7 O1

RESIDUE   9ST     44
CONECT      C20    3 C22  C19  H1
CONECT      C22    3 C20  C24  H2
CONECT      C24    3 C22  C26  H3
CONECT      C26    3 C24  C28  H4
CONECT      C28    3 C26  C19  H5
CONECT      C01    4 N05  H6   H7   H8
CONECT      N05    3 C01  C06  C16
CONECT      C06    4 N05  C09  H10  H11
CONECT      C09    4 C06  C11  N30  H12
CONECT      C11    4 C09  C14  H13  H14
CONECT      C14    4 C11  C16  C19  H15
CONECT      C16    4 N05  C14  H16  H17
CONECT      C19    3 C20  C28  C14
CONECT      N30    3 C09  C32  H9
CONECT      C32    3 N30  C33  C43
CONECT      C33    3 C32  N35  H18
CONECT      N35    2 C33  N36
CONECT      N36    3 N35  C37  C41
CONECT      C37    4 N36  H19  H20  H21
CONECT      C41    3 N36  O42  C43
CONECT      O42    1 C41
CONECT      C43    3 C32  C41  BR
CONECT      BR     1 C43
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C33
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H9     1 N30
END   
HET    9ST             44
HETNAM     9ST 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-pi
HETNAM   2 9ST peridin-3-yl]amino]pyridazin-3-one
FORMUL      9ST    C17 H21 Br1 N4 O1

RESIDUE   9SU     49
CONECT      C10    4 C11  C09  C19  C20
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C14  CL1
CONECT      C14    3 C12  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C01    4 C02  C26  H3   H4
CONECT      C02    3 C01  C03  C23
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N07  N22
CONECT      C08    4 C09  N07  H5   H6
CONECT      C09    4 C10  C08  H7   H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C11  C16  N18
CONECT      C19    4 C10  N18  H10  H22
CONECT      C20    4 C10  C21  H11  H12
CONECT      C21    4 C20  N07  H13  H14
CONECT      C23    3 C02  C24  N22
CONECT      C24    4 C23  C25  H15  H16
CONECT      C25    4 C24  C26  H17  H18
CONECT      C26    4 C01  C25  H19  H20
CONECT      N05    3 C03  C06  H21
CONECT      N07    3 C06  C08  C21
CONECT      N18    3 C17  C19  H23
CONECT      N22    2 C06  C23
CONECT      O04    1 C03
CONECT      CL1    1 C12
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 N05
CONECT      H22    1 C19
CONECT      H23    1 N18
END   
HET    9SU             49
HETNAM     9SU 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin
HETNAM   2 9SU ]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
FORMUL      9SU    C20 H23 Cl1 N4 O1

RESIDUE   9SV     46
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      C3     4 C4   N1   H5   H6
CONECT      C4     4 C3   N    H7   H8
CONECT      C6     3 C5   C7   S1
CONECT      C13    3 C12  C8   H10
CONECT      C14    3 O1   C5   C9
CONECT      O1     1 C14
CONECT      C5     3 C6   C14  N1
CONECT      N1     3 C2   C3   C5
CONECT      N      3 C1   C4   C
CONECT      C      4 N    H12  H13  H14
CONECT      C9     3 C14  C10  C8
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C8     3 C13  C9   C7
CONECT      C7     3 C6   C8   O
CONECT      O      1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H10    1 C13
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      S1     2 C6   C16
CONECT      C16    3 S1   C15  C20
CONECT      C15    3 C16  C17  H9
CONECT      C17    3 C15  C18  H11
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C16  C19  H20
CONECT      H9     1 C15
CONECT      H11    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    9SV             46
HETSYN     9SV BOUND FORM
HETNAM     9SV 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalen
HETNAM   2 9SV e-1,4-dione
FORMUL      9SV    C21 H20 N2 O2 S1

RESIDUE   9SW     69
CONECT      C10    4 C08  C18  H1   H2
CONECT      C13    3 C09  O02  O06
CONECT      C15    4 O05  H3   H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C24    4 C23  C25  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C28    4 C27  H16  H17  H18
CONECT      C03    4 C11  P01  H19  H40
CONECT      C08    4 C10  C09  C11  H20
CONECT      C09    4 C13  C08  C12  H21
CONECT      C11    4 C03  C08  H22  H41
CONECT      C12    3 C09  C14  O04
CONECT      C14    4 C12  H23  H24  H25
CONECT      C16    4 O02  H26  H27  H28
CONECT      C18    4 C10  C19  H29  H30
CONECT      C19    4 C20  C18  H31  H32
CONECT      C23    4 C22  C24  H33  H34
CONECT      C25    4 C24  C26  H35  H36
CONECT      C27    4 C26  C28  H37  H38
CONECT      O02    2 C13  C16
CONECT      O04    1 C12
CONECT      O05    2 C15  P01
CONECT      O06    1 C13
CONECT      O07    1 P01
CONECT      O17    2 P01  H39
CONECT      P01    4 C03  O05  O07  O17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C03
CONECT      H20    1 C08
CONECT      H21    1 C09
CONECT      H22    1 C11
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C27
CONECT      H38    1 C27
xxCONECT      H39    1 O17
CONECT      H40    1 C03
CONECT      H41    1 C11
END   
HET    9SW             69
HETNAM     9SW methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanyli
HETNAM   2 9SW dene)butan-2-yl]pentadecyl]phosphinic acid
FORMUL      9SW    C21 H41 O6 P1

RESIDUE   9SY     51
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C3   H5
CONECT      C1     4 C3   N1   H3   H4
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C10    3 C11  C9   H6
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3     3 C12  C1   C7
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      C6     3 C5   N1   N6
CONECT      C7     3 C3   C9   H13
CONECT      C8     3 N7   N9   H8
CONECT      C9     3 C10  C7   H15
CONECT      N1     3 C1   C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      OP1    1 P
CONECT      O2'    2 C2' HO2'
CONECT      OP2    2 P   HOP2
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      H1     1 C11
CONECT      H5     1 C12
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H1'    1 C1'
CONECT      H6     1 C10
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H13    1 C7
CONECT      H8     1 C8
CONECT      H15    1 C9
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT     HO2'    1 O2'
CONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP3    2 P   HOP3
CONECT     HOP3    1 OP3
END   
HET    9SY             51
HETSYN     9SY 1-benzyl-adenosine derivative
HETNAM     9SY [(2R,3S,4R,5R)-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-
HETNAM   2 9SY 9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen ph
HETNAM   3 9SY osphate
FORMUL      9SY    C17 H21 N5 O7 P

RESIDUE   9SZ     84
CONECT      OAC    2 PAB  H1
CONECT      PAB    4 OAC  OAD  OAA  OAE
CONECT      OAD    1 PAB
CONECT      OAA    2 PAB  H2
CONECT      OAE    2 PAB  CAF
CONECT      CAF    3 OAE  CAG  CAP
CONECT      CAG    3 CAF  CBK  CAH
CONECT      CBK    4 CAG  CBJ  CBL  H3
CONECT      CBJ    4 CBK  CBI  H4   H5
CONECT      CBL    3 CBK  CBM  CBQ
CONECT      CBM    3 CBL  CBN  H6
CONECT      CBN    3 CBM  CBT  CBO
CONECT      CBT    4 CBN  CBS  CBU  H7
CONECT      CBS    4 CBT  CBR  H8   H9
CONECT      CBU    3 CBT  CBV  CBZ
CONECT      CBV    3 CBU  CBW  H10
CONECT      CBW    3 CBV  CBX  H11
CONECT      CBX    3 CBW  CBY  H12
CONECT      CBY    3 CBX  CBZ  H13
CONECT      CBZ    3 CBU  CBY  CBR
CONECT      CBR    4 CBS  CBZ  CBO  H14
CONECT      CBO    3 CBN  CBR  CBP
CONECT      CBP    3 CBO  CBQ  H15
CONECT      CBQ    3 CBL  CBP  CBI
CONECT      CBI    4 CBJ  CBQ  CAH  H16
CONECT      CAH    3 CAG  CBI  CAI
CONECT      CAI    3 CAH  OAJ  CAO
CONECT      OAJ    2 CAI  PAK
CONECT      PAK    4 OAJ  OAM  OAN  OAL
CONECT      OAM    2 PAK  H17
CONECT      OAN    2 PAK  H18
CONECT      OAL    1 PAK
CONECT      CAO    3 CAI  CAP  CAS
CONECT      CAP    3 CAF  CAO  CAQ
CONECT      CAQ    4 CAP  CAR  CAY  H19
CONECT      CAR    4 CAQ  CAS  H20  H21
CONECT      CAS    4 CAO  CAR  CAT  H22
CONECT      CAT    3 CAS  CAY  CAU
CONECT      CAY    3 CAQ  CAT  CAX
CONECT      CAX    3 CAY  CAW  H23
CONECT      CAW    3 CAX  CAZ  CAV
CONECT      CAZ    4 CAW  CBA  CBH  H24
CONECT      CBA    4 CAZ  CBB  H25  H26
CONECT      CBH    3 CAZ  CBG  CBC
CONECT      CBG    3 CBH  CBF  H27
CONECT      CBF    3 CBG  CBE  H28
CONECT      CBE    3 CBF  CBD  H29
CONECT      CBD    3 CBE  CBC  H30
CONECT      CBC    3 CBH  CBD  CBB
CONECT      CBB    4 CBA  CBC  CAV  H31
CONECT      CAV    3 CAW  CBB  CAU
CONECT      CAU    3 CAT  CAV  H32
xxCONECT      H1     1 OAC
xxCONECT      H2     1 OAA
CONECT      H3     1 CBK
CONECT      H4     1 CBJ
CONECT      H5     1 CBJ
CONECT      H6     1 CBM
CONECT      H7     1 CBT
CONECT      H8     1 CBS
CONECT      H9     1 CBS
CONECT      H10    1 CBV
CONECT      H11    1 CBW
CONECT      H12    1 CBX
CONECT      H13    1 CBY
CONECT      H14    1 CBR
CONECT      H15    1 CBP
CONECT      H16    1 CBI
xxCONECT      H17    1 OAM
xxCONECT      H18    1 OAN
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAS
CONECT      H23    1 CAX
CONECT      H24    1 CAZ
CONECT      H25    1 CBA
CONECT      H26    1 CBA
CONECT      H27    1 CBG
CONECT      H28    1 CBF
CONECT      H29    1 CBE
CONECT      H30    1 CBD
CONECT      H31    1 CBB
CONECT      H32    1 CAU
END   
HET    9SZ             84
HETNAM     9SZ C42 H32 O8 P2
FORMUL      9SZ    C42 H32 O8 P2

RESIDUE   9T0     70
CONECT      O10    2 C25  H1
CONECT      C25    3 O10  O11  C24
CONECT      O11    1 C25
CONECT      C24    4 C25  C23  H2   H3
CONECT      C23    4 C24  C22  H4   H5
CONECT      C22    4 C23  C21  H6   H7
CONECT      C21    3 C22  O9   O5
CONECT      O9     1 C21
CONECT      O5     2 C21  C12
CONECT      C12    4 O5   C11  H8   H9
CONECT      C11    4 C12  N1   C10  H10
CONECT      N1     3 C11  C13  H11
CONECT      C13    3 N1   O6   C14
CONECT      O6     1 C13
CONECT      C14    4 C13  CL2  CL1  H12
CONECT      CL2    1 C14
CONECT      CL1    1 C14
CONECT      C10    4 C11  C15  O4   H13
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  N2   C19
CONECT      N2     3 C18  O8   O7
CONECT      O8     1 N2
CONECT      O7     1 N2
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C15  C19  H17
CONECT      O4     2 C10  P93
CONECT      P93    4 O4   O2   O3   C9
CONECT      O2     2 P93  H18
CONECT      O3     1 P93
CONECT      C9     4 P93  C8   H19  H20
CONECT      C8     3 C9   C7   C5
CONECT      C7     3 C8   C6   H21
CONECT      C6     3 C7   C3   H22
CONECT      C5     3 C8   C4   H23
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C6   C4   N3
CONECT      N3     3 C3   C2   H25
CONECT      C2     3 N3   O1   C1
CONECT      O1     1 C2
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H1     1 O10
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 N1
CONECT      H12    1 C14
CONECT      H13    1 C10
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
xxCONECT      H18    1 O2
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C5
CONECT      H24    1 C4
CONECT      H25    1 N3
END   
HET    9T0             70
HETNAM     9T0 5-[(2R,3R)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nit
HETNAM   2 9T0 rophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoy
HETNAM   3 9T0 lamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanyl
HETNAM   4 9T0 idene-pentanoic acid
FORMUL      9T0    C25 H25 Cl2 F3 N3 O11 P1

RESIDUE   9T1     36
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  N5
CONECT      C11    4 C10 H111 H113 H112
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     3 C5   O4   C3
CONECT      O4     1 C4
CONECT      C3     4 C4   F1   C2   H32
CONECT      F1     1 C3
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   H92  H91  H14
CONECT      O6     2 C6   C2
CONECT      C2     4 C3   O6   C1   H15
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C2
CONECT     HO1B    1 O1B
END   
HET    9T1             36
HETSYN     9T1 5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-e
HETSYN   2 9T1 rythro-L-gluco-non-4-ulosonic acid
HETNAM     9T1 5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-eryth
HETNAM   2 9T1 ro-L-gluco-non-4-ulosonic acid
FORMUL      9T1    C11 H16 F1 N1 O7

RESIDUE   9T2     38
CONECT      C14    3 C18  N13  S15
CONECT      C26    3 C12  S27  N30
CONECT      C16    3 C17  S15  F16
CONECT      C12    3 C26  O12  N13
CONECT      C17    3 C16  C18  H1
CONECT      C18    3 C14  C17  C19
CONECT      C29    3 C28  C31  N30
CONECT      C28    3 C29  S27  C34
CONECT      O12    1 C12
CONECT      S27    2 C26  C28
CONECT      C34    3 C28  C33  H2
CONECT      C33    3 C34  C32  H3
CONECT      C32    3 C33  C31  H4
CONECT      C31    3 C29  C32  H5
CONECT      N30    2 C26  C29
CONECT      N13    3 C14  C12  H6
CONECT      S15    2 C14  C16
CONECT      F16    1 C16
CONECT      C19    3 C18  O19  N20
CONECT      O19    1 C19
CONECT      N20    3 C19  C21  H7
CONECT      C21    3 N20  O22  O21
CONECT      O22    1 C21
CONECT      O21    2 C21  C37
CONECT      C37    4 O21  C38  H8   H9
CONECT      C38    4 C37  H10  H11  H12
CONECT      H1     1 C17
CONECT      H2     1 C34
CONECT      H3     1 C33
CONECT      H4     1 C32
CONECT      H5     1 C31
CONECT      H6     1 N13
CONECT      H7     1 N20
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H10    1 C38
CONECT      H11    1 C38
CONECT      H12    1 C38
END   
HET    9T2             38
HETNAM     9T2 ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fl
HETNAM   2 9T2 uoranyl-thiophen-3-yl]carbonylcarbamate
FORMUL      9T2    C16 H12 F1 N3 O4 S2

RESIDUE   9T6     46
CONECT      C9     3 C8   C5   H1
CONECT      C3     3 C2   N4   H2
CONECT      C8     3 C9   N7   H3
CONECT      C5     3 C9   C1   C6
CONECT      C2     3 C3   C1   C10
CONECT      C1     3 C5   C2   N13
CONECT      C6     3 C5   N4   N7
CONECT      C10    3 C2   N12  O11
CONECT      C19    4 C21  C14  H4   H5
CONECT      C23    4 C21  C17  H6   H7
CONECT      C22    4 C21  C20  H8   H9
CONECT      C15    4 C14  C20  H10  H11
CONECT      C16    4 C17  C20  H12  H13
CONECT      C21    4 C19  C23  C22  H14
CONECT      C14    4 C19  C15  C18  H15
CONECT      C17    4 C23  C16  C18  H16
CONECT      C18    4 C14  C17  N13  H17
CONECT      C20    4 C22  C15  C16  O24
CONECT      N4     2 C3   C6
CONECT      N7     3 C8   C6   H18
CONECT      N12    3 C10  H19  H20
CONECT      N13    3 C1   C18  H21
CONECT      O11    1 C10
CONECT      O24    2 C20  H22
CONECT      H1     1 C9
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C21
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 N7
CONECT      H19    1 N12
CONECT      H20    1 N12
CONECT      H21    1 N13
CONECT      H22    1 O24
END   
HET    9T6             46
HETNAM     9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,
HETNAM   2 9T6 3-b]pyridine-5-carboxamide
FORMUL      9T6    C18 H22 N4 O2

RESIDUE   9T7     38
CONECT      O1B    2 C1  HO1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   FAJ  C3   O6
CONECT      FAJ    1 C2
CONECT      C3     4 C2   FAI  C4   H32
CONECT      FAI    1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   H92  H91  H10
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT     HO1B    1 O1B
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H10    1 C9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
END   
HET    9T7             38
HETSYN     9T7 (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2
HETSYN   2 9T7 ~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxi
HETSYN   3 9T7 danyl-oxa  ne-2-carboxylic acid
HETNAM     9T7 (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-bis(oxidany
HETNAM   2 9T7 l)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxy
HETNAM   3 9T7 lic acid
FORMUL      9T7    C11 H17 F2 N1 O7

RESIDUE   9T8     33
CONECT      C01    4 N01 H006 H004 H005
CONECT      N02    3 C05  C06 HN02
CONECT      C03    4 C04  N01 H031 H032
CONECT      C05    4 N02  C04 H052 H051
CONECT      C06    3 N02  C07  O01
CONECT      C07    4 C06  C08 H072 H071
CONECT      C04    4 C03  C05 H042 H041
CONECT      N01    4 C01  C03  C02 HN01
CONECT      C02    4 N01 H001 H002 H003
CONECT      N03    4 C08  H1   H2  HN03
CONECT      C08    4 C07  N03 H081 H082
CONECT      O01    1 C06
CONECT     H006    1 C01
CONECT     H004    1 C01
CONECT     H005    1 C01
CONECT     HN02    1 N02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     HN01    1 N01
CONECT     H001    1 C02
CONECT     H002    1 C02
CONECT     H003    1 C02
CONECT      H1     1 N03
CONECT      H2     1 N03
CONECT     HN03    1 N03
CONECT     H081    1 C08
CONECT     H082    1 C08
END   
HET    9T8             33
HETNAM     9T8 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
FORMUL      9T8    C8 H21 N3 O1 2+

RESIDUE   9T9     68
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   F30
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   O14
CONECT      C11    3 C8   N12  C16
CONECT      N12    3 C11  C13  H3
CONECT      C13    3 C9   N12  C15
CONECT      O14    1 C10
CONECT      C15    3 C13  S26  N29
CONECT      C16    4 C11  C17  H4   H5
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  O23
CONECT      C20    3 C19  C21  O25
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  H8
CONECT      O23    2 C19  C24
CONECT      C24    4 O23  O25  H9   H30
CONECT      O25    2 C20  C24
CONECT      S26    2 C15  C27
CONECT      C27    3 S26  C28  H10
CONECT      C28    3 C27  N29  H11
CONECT      N29    2 C15  C28
CONECT      F30    1 C6
CONECT      N31    3 C2   C32  H12
CONECT      C32    4 N31  C33  H13  H14
CONECT      C33    4 C32  N34  H15  H16
CONECT      N34    3 C33  C35  C39
CONECT      C35    4 N34  C36  H18  H19
CONECT      C36    4 C35  N37  H20  H21
CONECT      N37    3 C36  C38  C40
CONECT      C38    4 N37  C39  H23  H24
CONECT      C39    4 N34  C38  H25  H26
CONECT      C40    4 N37  H27  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 N12
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 N31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C40
CONECT      H29    1 C40
CONECT      H30    1 C24
END   
HET    9T9             68
HETNAM     9T9 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-m
HETNAM   2 9T9 ethylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1
HETNAM   3 9T9 ]benzopyrano[2,3-c]pyrrol-9(2H)-one
FORMUL      9T9    C29 H28 F1 N5 O4 S1

RESIDUE   9TA     24
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 O9   C11  C13
CONECT      O9     1 C9
CONECT      C10    3 O10  C12  C14
CONECT      O10    1 C10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   C10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    9TA             24
HETNAM     9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUI
HETNAM   2 9TA NONE
FORMUL      9TA    C14 H8 O2

RESIDUE   9TB     55
CONECT      OAA    2 CAW  H1
CONECT      CAW    3 OAA  OAF  CAP
CONECT      OAF    1 CAW
CONECT      CAP    4 CAW  CAS  H2   H3
CONECT      CAS    4 CAP  CBE  H4   H5
CONECT      CBE    4 CAS  CAY  NAV  H6
CONECT      CAY    3 CBE  OAH  OAC
CONECT      OAH    2 CAY  H7
CONECT      OAC    1 CAY
CONECT      NAV    3 CBE  CBA  H8
CONECT      CBA    3 NAV  OAE  N
CONECT      OAE    1 CBA
CONECT      N      3 CBA  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H11
CONECT      O      1 C
CONECT      CB     4 CA   CAN  H12  H13
CONECT      CAN    4 CB   CAO  H14  H15
CONECT      CAO    4 CAN  CAZ  H16  H17
CONECT      CAZ    3 CAO  OAD  NAT
CONECT      OAD    1 CAZ
CONECT      NAT    3 CAZ  CAQ  H18
CONECT      CAQ    4 NAT  CBC  H19  H20
CONECT      CBC    3 CAQ  CAL  CAM
CONECT      CAL    3 CBC  CAJ  H21
CONECT      CAJ    3 CAL  CBB  H22
CONECT      CBB    3 CAJ  FAI  CAK
CONECT      FAI    1 CBB
CONECT      CAK    3 CBB  CAM  H23
CONECT      CAM    3 CBC  CAK  H24
CONECT      H1     1 OAA
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CBE
CONECT      H7     1 OAH
CONECT      H8     1 NAV
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 OXT
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 NAT
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CAL
CONECT      H22    1 CAJ
CONECT      H23    1 CAK
CONECT      H24    1 CAM
END   
HET    9TB             55
HETSYN     9TB CFBzOG
HETNAM     9TB (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-o
HETNAM   2 9TB xidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino
HETNAM   3 9TB ]pentanedioic acid
FORMUL      9TB    C19 H24 F1 N3 O8

RESIDUE   9TC     48
CONECT      N3     3 C6   C5   H6
CONECT      C4     3 N2   C3   H3
CONECT      N2     2 C4   C1
CONECT      C7     3 C8   N4   H7
CONECT      C6     3 N3   N5   N4
CONECT      C9     3 C8   N5   H8
CONECT      C13    4 C18  C12  C14  C15
CONECT      C8     3 C7   C9   C10
CONECT      N5     2 C6   C9
CONECT      C18    4 C13  C17  H21  H22
CONECT      C16    4 C15  O2   H17  H18
CONECT      C1     3 N2   C2   H1
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   C3
CONECT      C3     3 C4   N1   C5
CONECT      C5     4 N3   C3   H5   H4
CONECT      N4     2 C7   C6
CONECT      C10    3 C8   O1   N6
CONECT      O1     1 C10
CONECT      N6     3 C10  C11  C14
CONECT      C11    4 N6   C12  H10  H9
CONECT      C12    4 C13  C11  H11  H12
CONECT      C14    4 C13  N6   H14  H13
CONECT      C15    4 C13  C16  H15  H16
CONECT      O2     2 C16  C17
CONECT      C17    4 C18  O2   H20  H19
CONECT      H6     1 N3
CONECT      H3     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C5
CONECT      H10    1 C11
CONECT      H9     1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H20    1 C17
CONECT      H19    1 C17
END   
HET    9TC             48
HETNAM     9TC (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)met
HETNAM   2 9TC hyl]amino}pyrimidin-5-yl)methanone
FORMUL      9TC    C18 H22 N6 O2

RESIDUE   9TD     51
CONECT      C05    4 C06  O04  H1   H2
CONECT      C06    3 C05  C07  C30
CONECT      C07    3 C06  C08  C25
CONECT      C08    3 C07  N09  H3
CONECT      C10    3 C11  C22  N09
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C11  C13  C16  H7
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C18  N15
CONECT      C16    3 C12  N15  O17
CONECT      C18    3 C14  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C13  C20  H11
CONECT      C22    3 C10  O23  O24
CONECT      C25    3 C07  C27  O26
CONECT      C27    3 C25  C28  N29
CONECT      C28    4 C27  H12  H13  H14
CONECT      C30    3 C06  N29  H15
CONECT      N09    3 C08  C10  H21
CONECT      N15    3 C14  C16  H16
CONECT      N29    2 C27  C30
CONECT      O01    2 P02  H17
CONECT      O03    1 P02
CONECT      O04    2 C05  P02
CONECT      O17    1 C16
CONECT      O23    1 C22
CONECT      O24    2 C22  H18
CONECT      O26    2 C25  H19
CONECT      O31    2 P02  H20
CONECT      P02    4 O01  O03  O04  O31
CONECT      H1     1 C05
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C30
CONECT      H16    1 N15
xxCONECT      H17    1 O01
CONECT      H18    1 O24
CONECT      H19    1 O26
xxCONECT      H20    1 O31
CONECT      H21    1 N09
END   
HET    9TD             51
HETNAM     9TD 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)
HETNAM   2 9TD methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-ox
HETNAM   3 9TD o-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
FORMUL      9TD    C19 H20 N3 O8 P1

RESIDUE   9TE     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H2
CONECT      C5     3 C4   C6   H3
CONECT      C7     4 O2   H4   H5   H6
CONECT      C8     3 C9   C13  O1
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  S1
CONECT      C12    3 C13  C11  H8
CONECT      C13    3 C8   C12  H9
CONECT      C14    4 N1   N2   H10  H11
CONECT      C15    4 C16  C17  N2   H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C15  C16  H15  H16
CONECT      C4     3 C3   C5   H17
CONECT      C6     3 C1   C5   O2
CONECT      O1     2 C2   C8
CONECT      O2     2 C7   C6
CONECT      C11    3 C10  C12  N2
CONECT      S1     4 C10  N1   O3   O4
CONECT      N1     3 C14  S1   H18
CONECT      N2     3 C14  C15  C11
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C4
CONECT      H18    1 N1
END   
HET    9TE             42
HETNAM     9TE 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},
HETNAM   2 9TE 2,4-benzothiadiazine 1,1-dioxide
FORMUL      9TE    C17 H18 N2 O4 S1

RESIDUE   9TF     27
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C5   O1   C8
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  O3   C13
CONECT      C14    3 C4   C13  O2
CONECT      O3     2 C12  H5
CONECT      C13    3 C12  C14  C8
CONECT      O2     1 C14
CONECT      C1     3 C2   C6   H6
CONECT      O1     1 C7
CONECT      C8     3 C7   C13  C9
CONECT      C9     3 C10  C8   O5
CONECT      O5     2 C9   H7
CONECT      O4     2 C11  H8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 O3
CONECT      H6     1 C1
CONECT      H7     1 O5
CONECT      H8     1 O4
END   
HET    9TF             27
HETNAM     9TF Purpurin
FORMUL      9TF    C14 H8 O5

RESIDUE   9TG     39
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C5   C3   H2
CONECT      C1     4 C3   C12  H3   H4
CONECT      C3     3 C4   C1   C8
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C3   C7   H6
CONECT      C9     3 C5   O10  O11
CONECT      O10    2 C9   H7
CONECT      O11    1 C9
CONECT      C12    4 C1   B13  N6   H8
CONECT      B13    3 C12  O14  O15
CONECT      O14    2 B13  H9
CONECT      O15    2 B13  H10
CONECT      C17    3 O18  C19  N6
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H11  H12
CONECT      C20    3 C19  C21  S24
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  S24  H15
CONECT      S24    2 C20  C23
CONECT      N6     3 C12  C17  H16
CONECT      H1     1 C6
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 O10
CONECT      H8     1 C12
CONECT      H9     1 O14
CONECT      H10    1 O15
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 N6
END   
HET    9TG             39
HETSYN     9TG boronic acid transition state inhibitor EC04
HETNAM     9TG 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]
HETNAM   2 9TG benzoic acid
FORMUL      9TG    C15 H16 B1 N1 O5 S1

RESIDUE   9TH     70
CONECT      CL     1 IR
CONECT      C21    4 C22  N3  H211 H212
CONECT      C22    3 C21  C23  N21
CONECT      C23    3 C22  C26  H23
CONECT      N21    3 C22  C24  IR
CONECT      C24    3 N21  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C23  C25  C27
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C32  H29
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C29  C31  S1
CONECT      S1     4 C32  O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1  H21N H22N
CONECT      N3     3 C21  S2   IR
CONECT      S2     4 N3   O3   O4   C13
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C13    3 S2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C1     4 C11  C3   C9   IR
CONECT      C11    4 C1  H11C H12C H13C
CONECT      C3     4 C1   C4   C5   IR
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C5     4 C3   C6   C7   IR
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C7     4 C5   C8   C9   IR
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C9     4 C1   C7   C10  IR
CONECT      C10    4 C9  H101 H102 H103
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H21N    1 N2
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H11C    1 C11
CONECT     H12C    1 C11
CONECT     H13C    1 C11
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H22N    1 N2
END   
HET    9TH             70
HETNAM     9TH pentamethylcyclopentadienyl iridium [N-benzensulfonamid
HETNAM   2 9TH e-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
FORMUL      9TH    C28 H31 Cl1 Ir1 N3 O4 S2

RESIDUE   9TI     25
CONECT      C6     4 C4   H1   H2   H3
CONECT      C4     3 C6   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C15  N1
CONECT      C15    3 C2   C14  H4
CONECT      C14    3 C15  C13  H5
CONECT      C13    3 C14  C12  H6
CONECT      C12    3 C13  N1   H7
CONECT      N1     3 C2   C12  C5
CONECT      C5     3 C4   N1   C7
CONECT      C7     3 C5   N11  C8
CONECT      N11    3 C7   N10  H8
CONECT      N10    2 N11  C9
CONECT      C9     3 N10  C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 N11
CONECT      H9     1 C9
CONECT      H10    1 C8
END   
HET    9TI             25
HETNAM     9TI 2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine
FORMUL      9TI    C11 H10 N4

RESIDUE   9TJ     45
CONECT      C2     4 C6   B1   N5   H1
CONECT      C6     4 C2   N7   H2   H3
CONECT      C8     3 N7   C9   H4
CONECT      B1     3 C2   O3   O4
CONECT      O3     2 B1   H5
CONECT      O4     2 B1   H6
CONECT      N5     3 C2   C22  H7
CONECT      N7     3 C6   C8   N11
CONECT      C9     3 C8   N10  C13
CONECT      N10    2 C9   N11
CONECT      N11    2 N7   N10
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C13  C17  H11
CONECT      C19    3 C15  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H12
CONECT      C22    3 N5   O23  C24
CONECT      O23    1 C22
CONECT      C24    4 C22  C25  H13  H14
CONECT      C25    3 C24  C26  S29
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  S29  H17
CONECT      S29    2 C25  C28
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 O3
CONECT      H6     1 O4
CONECT      H7     1 N5
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 O21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
END   
HET    9TJ             45
HETSYN     9TJ boronic acid transition state inhibitor S03043
HETNAM     9TJ 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}eth
HETNAM   2 9TJ yl]-1H-1,2,3-triazol-4-yl}benzoic acid
FORMUL      9TJ    C17 H17 B1 N4 O5 S1

RESIDUE   9TK     15
CONECT      O81    1 C81
CONECT      C81    3 O81  C82  O1
CONECT      C83    3 N81  C84  H84
CONECT      N81    3 C83  C88  C82
CONECT      C88    4 N81 H883 H882 H881
CONECT      C82    3 C81  N81  N82
CONECT      N82    2 C82  C84
CONECT      C84    3 C83  N82  H83
CONECT      H84    1 C83
CONECT     H883    1 C88
CONECT     H882    1 C88
CONECT     H881    1 C88
CONECT      H83    1 C84
CONECT      O1     2 C81  H1
CONECT      H1     1 O1
END   
HET    9TK             15
HETNAM     9TK 1-methylimidazole-2-carboxylic acid
FORMUL      9TK    C5 H6 N2 O2

RESIDUE   9TL    129
CONECT      CBE    4 CBF  H1   H2   H3
CONECT      CBF    4 CBE  CBG  H4   H5
CONECT      CBG    4 CBF  CBH  H6   H7
CONECT      CBH    4 CBG  CBI  H8   H9
CONECT      CBI    4 CBH  CBJ  H10  H11
CONECT      CBJ    4 CBI  CBK  H12  H13
CONECT      CBK    4 CBJ  CBL  H14  H15
CONECT      CBL    4 CBK  CBM  H16  H17
CONECT      CBM    3 CBL  CBN  H18
CONECT      CBN    3 CBM  CBO  H19
CONECT      CBO    4 CBN  CBP  H20  H21
CONECT      CBP    4 CBO  CBQ  H22  H23
CONECT      CBQ    4 CBP  CBR  H24  H25
CONECT      CBR    4 CBQ  CBS  H26  H27
CONECT      CBS    4 CBR  CBT  H28  H29
CONECT      CBT    4 CBS  CBU  H30  H31
CONECT      CBU    4 CBT  CBV  H32  H33
CONECT      CBV    3 CBU  OBY  OBW
CONECT      OBY    1 CBV
CONECT      OBW    2 CBV  CAW
CONECT      CAW    4 OBW  CAX  CAV  H34
CONECT      CAX    4 CAW  OAY  H35  H36
CONECT      OAY    2 CAX  PAZ
CONECT      PAZ    4 OAY  OBX  OAB  OBA
CONECT      OBX    1 PAZ
CONECT      OAB    1 PAZ
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  H38  H39
CONECT      CBC    4 CBB  NBD  H40  H41
CONECT      NBD    4 CBC  H42  H43  H44
CONECT      CAV    4 CAW  OAU  H45  H46
CONECT      OAU    2 CAV  CAT
CONECT      CAT    3 OAU  OAA  CAS
CONECT      OAA    1 CAT
CONECT      CAS    4 CAT  CAR  H47  H48
CONECT      CAR    4 CAS  CAQ  H49  H50
CONECT      CAQ    4 CAR  CAP  H51  H52
CONECT      CAP    4 CAQ  CAO  H53  H54
CONECT      CAO    4 CAP  CAN  H55  H56
CONECT      CAN    4 CAO  CAM  H57  H58
CONECT      CAM    4 CAN  CAL  H59  H60
CONECT      CAL    3 CAM  CAK  H61
CONECT      CAK    3 CAL  CAJ  H62
CONECT      CAJ    4 CAK  CAI  H63  H64
CONECT      CAI    4 CAJ  CAH  H65  H66
CONECT      CAH    4 CAI  CAG  H67  H68
CONECT      CAG    4 CAH  CAF  H69  H70
CONECT      CAF    4 CAG  CAE  H71  H72
CONECT      CAE    4 CAF  CAD  H73  H74
CONECT      CAD    4 CAE  CAC  H75  H76
CONECT      CAC    4 CAD  H77  H78  H79
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBF
CONECT      H5     1 CBF
CONECT      H6     1 CBG
CONECT      H7     1 CBG
CONECT      H8     1 CBH
CONECT      H9     1 CBH
CONECT      H10    1 CBI
CONECT      H11    1 CBI
CONECT      H12    1 CBJ
CONECT      H13    1 CBJ
CONECT      H14    1 CBK
CONECT      H15    1 CBK
CONECT      H16    1 CBL
CONECT      H17    1 CBL
CONECT      H18    1 CBM
CONECT      H19    1 CBN
CONECT      H20    1 CBO
CONECT      H21    1 CBO
CONECT      H22    1 CBP
CONECT      H23    1 CBP
CONECT      H24    1 CBQ
CONECT      H25    1 CBQ
CONECT      H26    1 CBR
CONECT      H27    1 CBR
CONECT      H28    1 CBS
CONECT      H29    1 CBS
CONECT      H30    1 CBT
CONECT      H31    1 CBT
CONECT      H32    1 CBU
CONECT      H33    1 CBU
CONECT      H34    1 CAW
CONECT      H35    1 CAX
CONECT      H36    1 CAX
CONECT      H38    1 CBB
CONECT      H39    1 CBB
CONECT      H40    1 CBC
CONECT      H41    1 CBC
CONECT      H42    1 NBD
CONECT      H43    1 NBD
CONECT      H44    1 NBD
CONECT      H45    1 CAV
CONECT      H46    1 CAV
CONECT      H47    1 CAS
CONECT      H48    1 CAS
CONECT      H49    1 CAR
CONECT      H50    1 CAR
CONECT      H51    1 CAQ
CONECT      H52    1 CAQ
CONECT      H53    1 CAP
CONECT      H54    1 CAP
CONECT      H55    1 CAO
CONECT      H56    1 CAO
CONECT      H57    1 CAN
CONECT      H58    1 CAN
CONECT      H59    1 CAM
CONECT      H60    1 CAM
CONECT      H61    1 CAL
CONECT      H62    1 CAK
CONECT      H63    1 CAJ
CONECT      H64    1 CAJ
CONECT      H65    1 CAI
CONECT      H66    1 CAI
CONECT      H67    1 CAH
CONECT      H68    1 CAH
CONECT      H69    1 CAG
CONECT      H70    1 CAG
CONECT      H71    1 CAF
CONECT      H72    1 CAF
CONECT      H73    1 CAE
CONECT      H74    1 CAE
CONECT      H75    1 CAD
CONECT      H76    1 CAD
CONECT      H77    1 CAC
CONECT      H78    1 CAC
CONECT      H79    1 CAC
END   
HET    9TL            129
HETNAM     9TL 2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy
HETNAM   2 9TL }propyl phosphate
FORMUL      9TL    C41 H78 N1 O8 P1

RESIDUE   9TM     37
CONECT      O1B    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    2 C1   H1
CONECT      C2     3 C1   C3   O6
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H4
CONECT      C7     4 C6   C8   O7   H5
CONECT      C8     4 C7   C9   O8   H6
CONECT      C9     4 C8   H7   H8   H9
CONECT      O8     2 C8   H10
CONECT      O7     2 C7   H11
CONECT      C5     4 C6   C4   N5   H12
CONECT      C4     4 C3   C5   O4   H13
CONECT      O4     2 C4   H14
CONECT      N5     3 C5   C10  H15
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H16  H17  H18
CONECT      H1     1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 O8
CONECT      H11    1 O7
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 O4
CONECT      H15    1 N5
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
END   
HET    9TM             37
HETNAM     9TM (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-
HETNAM   2 9TM 1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5
HETNAM   3 9TM -tetrahydropyran-1-ium-6-carboxylic acid
FORMUL      9TM    C11 H17 F1 N1 O7 1+

RESIDUE   9TN     85
CONECT      CAA    4 CAO HAA1 HAA2 HAA3
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAC    4 CBA HAC1 HAC2 HAC3
CONECT      CAD    4 CBB HAD1 HAD2 HAD3
CONECT      CAE    4 CBE HAE1 HAE2 HAE3
CONECT      CAF    4 CBK HAF1 HAF2 HAF3
CONECT      CAG    4 CBM HAG1 HAG2 HAG3
CONECT      CAO    3 CAA  CBB  HAO
CONECT      CAP    4 CAB  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CBC HAU1 HAU2
CONECT      OAV    2 CBF  CBH
CONECT      CAW    4 CBJ  CBM HAW1 HAW2
CONECT      OAH    1 CBA
CONECT      OAI    1 CBC
CONECT      OAJ    1 CBD
CONECT      OAK    1 CBF
CONECT      OAL    2 CBJ  HAL
CONECT      OAM    2 CBK  HAM
CONECT      OAN    2 CBO  HAN
CONECT      OAX    2 CBC  CBI
CONECT      OAY    2 CBA  CBM
CONECT      OAZ    2 CBD  CBL
CONECT      CBA    3 CAC  OAH  OAY
CONECT      CBB    3 CAD  CAO  CBD
CONECT      CBC    3 CAU  OAI  OAX
CONECT      CBD    3 OAJ  OAZ  CBB
CONECT      CBE    3 CAE  CBG  CBL
CONECT      CBF    3 OAV  OAK  CBK
CONECT      CBG    3 CBE  CBH  CBN
CONECT      CBH    4 OAV  CBG  CBO  HBH
CONECT      CBI    4 OAX  CBL  CBN  HBI
CONECT      CBJ    4 CAW  OAL  CBO  HBJ
CONECT      CBK    4 CAF  OAM  CBF  CBO
CONECT      CBL    4 OAZ  CBE  CBI  HBL
CONECT      CBM    4 CAG  CAW  OAY  CBN
CONECT      CBN    4 CBG  CBI  CBM  HBN
CONECT      CBO    4 OAN  CBH  CBJ  CBK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAO    1 CAO
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HBH    1 CBH
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HBJ    1 CBJ
CONECT      HAL    1 OAL
CONECT      HAM    1 OAM
CONECT      HAN    1 OAN
CONECT      HBI    1 CBI
CONECT      HBL    1 CBL
CONECT      HBN    1 CBN
END   
HET    9TN             85
HETNAM     9TN DEBUTANOYL THAPSIGARGIN
FORMUL      9TN    C30 H44 O11

RESIDUE   9TO     42
CONECT      C20    3 C19  N21  H1
CONECT      C22    3 C23  N21  H2
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C19  H4
CONECT      C25    3 C26  C06  H5
CONECT      C26    3 C25  C03  H6
CONECT      C01    4 O02  H7   H8   H9
CONECT      C03    3 C26  C04  O02
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C25  C05  N07
CONECT      C08    3 N07  N09  N13
CONECT      C10    3 C11  N09  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  C14  N13
CONECT      C14    3 C12  C15  C18
CONECT      C15    3 C14  N16  H14
CONECT      C18    3 C14  C19  N17
CONECT      C19    3 C20  C24  C18
CONECT      N07    3 C06  C08  H15
CONECT      N09    2 C08  C10
CONECT      N13    2 C08  C12
CONECT      N16    3 C15  N17  H16
CONECT      N17    2 C18  N16
CONECT      N21    2 C20  C22
CONECT      O02    2 C01  C03
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C15
CONECT      H15    1 N07
CONECT      H16    1 N16
END   
HET    9TO             42
HETNAM     9TO N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl
HETNAM   2 9TO ]pyrimidin-2-amine
FORMUL      9TO    C19 H16 N6 O1

RESIDUE   9TP     78
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   O13
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H2
CONECT      C7     4 C4   C8   C17  H3
CONECT      C8     4 C7   C9   C14  H4
CONECT      C9     4 C8   C10  C16  H5
CONECT      C10    4 C5   C9   O29  H6
CONECT      O11    2 C1   C12
CONECT      C12    4 O11  O13  H7   H8
CONECT      O13    2 C2   C12
CONECT      C14    3 C8   O15  O23
CONECT      O15    2 C14  C16
CONECT      C16    4 C9   O15  H9   H10
CONECT      C17    3 C7   C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  O27
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C17  C21  H12
CONECT      O23    1 C14
CONECT      O24    2 C21  C25
CONECT      C25    4 O24  H13  H14  H15
CONECT      O26    2 C20  H16
CONECT      O27    2 C19  C28
CONECT      C28    4 O27  H17  H18  H19
CONECT      O29    2 C10  C30
CONECT      C30    4 O29  O31  C35  H20
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  C36  H21
CONECT      C33    4 C32  C34  O39  H22
CONECT      C34    4 C33  C35  O45  H23
CONECT      C35    4 C30  C34  O46  H24
CONECT      C36    4 C32  O37  H25  H26
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  O39  C40  H27
CONECT      O39    2 C33  C38
CONECT      C40    3 C38  S1   C44
CONECT      S1     2 C40  C42
CONECT      C42    3 S1   C43  H28
CONECT      C43    3 C42  C44  H29
CONECT      C44    3 C40  C43  H30
CONECT      O45    2 C34  H31
CONECT      O46    2 C35  H32
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 O26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C30
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C38
CONECT      H28    1 C42
CONECT      H29    1 C43
CONECT      H30    1 C44
CONECT      H31    1 O45
CONECT      H32    1 O46
END   
HET    9TP             78
HETSYN     9TP Teniposide
HETNAM     9TP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo
HETNAM   2 9TP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1
HETNAM   3 9TP ,3]dioxol -5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D
HETNAM   4 9TP -glucopyranoside
FORMUL      9TP    C32 H32 O13 S1

RESIDUE   9TQ     73
CONECT      C10    4 C08  C12  O11  H1
CONECT      C15    4 C14  O16  H2   H3
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  O23  O24
CONECT      C26    3 C25  C27  H5
CONECT      C28    4 C27  C29  C37  H30
CONECT      C02    3 N03  N18  S01
CONECT      C04    4 C05  N03  H6   H7
CONECT      C05    4 C04  O06  H8   H9
CONECT      C07    4 C08  O06  O17  H10
CONECT      C08    4 C10  C07  O09  H11
CONECT      C12    4 C10  C14  O13  H12
CONECT      C14    4 C15  C12  O17  H13
CONECT      C19    3 C20  C25  N18
CONECT      C25    3 C26  C19  H14
CONECT      C27    3 C21  C26  C28
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C34  O33
CONECT      C34    3 C32  C35  H17
CONECT      C35    3 C29  C34  O36
CONECT      C37    3 C28  C38  C40
CONECT      C38    3 C37  C39  O36
CONECT      C39    4 C38  C42  H18  H19
CONECT      C40    3 C37  C41  H20
CONECT      C41    3 C40  C42  H21
CONECT      C42    3 C39  C41  O43
CONECT      N03    3 C02  C04  H22
CONECT      N18    3 C02  C19  H23
CONECT      O06    2 C05  C07
CONECT      O09    2 C08  H24
CONECT      O11    2 C10  H25
CONECT      O13    2 C12  H26
CONECT      O16    2 C15  H27
CONECT      O17    2 C07  C14
CONECT      O23    1 C22
CONECT      O24    2 C22  H28
CONECT      O33    2 C32  H29
CONECT      O36    2 C35  C38
CONECT      O43    1 C42
CONECT      S01    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C26
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C25
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C34
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C41
CONECT      H22    1 N03
CONECT      H23    1 N18
CONECT      H24    1 O09
CONECT      H25    1 O11
CONECT      H26    1 O13
CONECT      H27    1 O16
CONECT      H28    1 O24
CONECT      H29    1 O33
CONECT      H30    1 C28
END   
HET    9TQ             73
HETNAM     9TQ 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)
HETNAM   2 9TQ -3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylami
HETNAM   3 9TQ no]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-
HETNAM   4 9TQ yl)benzoic acid
FORMUL      9TQ    C29 H30 N2 O11 S1

RESIDUE   9TR     42
CONECT      C15    3 C14  C16  C23
CONECT      C17    3 C21  C16  N18
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   H4
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     4 CB   CD   H10  H11
CONECT      CD     4 CG   CE   H12  H13
CONECT      CE     4 CD   NZ   H14  H15
CONECT      NZ     3 CE   C11  H16
CONECT      C11    3 NZ   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 C15  O13  H17  H18
CONECT      C16    3 C15  C17  H19
CONECT      N18    2 C17  N19
CONECT      N19    2 N18  N20
CONECT      N20    1 N19
CONECT      C23    3 C15  C22  H23
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HXT    1 OXT
CONECT      H4     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CG
CONECT      H11    1 CG
CONECT      H12    1 CD
CONECT      H13    1 CD
CONECT      H14    1 CE
CONECT      H15    1 CE
CONECT      H16    1 NZ
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H23    1 C23
END   
HET    9TR             42
HETNAM     9TR N6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
FORMUL      9TR    C14 H19 N5 O4

RESIDUE   9TS     15
CONECT      C2     3 C3   O1   O2
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   H5   H6   H7
CONECT      O1     1 C2
CONECT      O2     2 C2   H8
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O2
END   
HET    9TS             15
HETNAM     9TS (2E)-pent-2-enoic acid
FORMUL      9TS    C5 H8 O2

RESIDUE   9TT     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   C1
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   N1   H3
CONECT      C9     4 N1   H4   H5   H6
CONECT      N1     3 C6   C8   C9
CONECT      N2     3 C3   H7   H8
CONECT      C3     3 C4   N2   C2
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C3   C1   H10
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 N2
CONECT      H8     1 N2
CONECT      H9     1 C1
CONECT      H10    1 C2
END   
HET    9TT             21
HETNAM     9TT 1-methylindol-5-amine
FORMUL      9TT    C9 H10 N2

RESIDUE   9TU     46
CONECT      C10    3 C9   C11  C25
CONECT      C13    3 O12  O14  NZ
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CA     4 C    CB   N    HA
CONECT      C      3 CA   OXT  O
CONECT      C26    3 C25  C27  H4
CONECT      N1     2 N2   C3
CONECT      N2     2 N1   C3
CONECT      C3     4 N1   N2   C4   C8
CONECT      C4     4 C3   F5   F6   F7
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      F7     1 C4
CONECT      C8     3 C3   C9   C27
CONECT      C9     3 C10  C8   H7
CONECT      C11    4 C10  O12  H8   H9
CONECT      O12    2 C13  C11
CONECT      O14    1 C13
CONECT      NZ     3 C13  CE   HZ
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C25    3 C10  C26  H21
CONECT      C27    3 C26  C8   H22
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HA     1 CA
CONECT      H4     1 C26
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      HZ     1 NZ
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      H21    1 C25
CONECT      H22    1 C27
END   
HET    9TU             46
HETNAM     9TU N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}me
HETNAM   2 9TU thoxy)carbonyl]-L-lysine
FORMUL      9TU    C16 H19 F3 N4 O4

RESIDUE   9TV     47
CONECT      C2     3 N4   C    N
CONECT      N4     3 C2   C6   H1
CONECT      C5     3 C15  C1   C8
CONECT      C7     3 C11  N12  N13
CONECT      C9     4 C11  C6   H2   H3
CONECT      C10    3 C20  C8   C14
CONECT      C11    4 C7   C9   H4   H5
CONECT      C15    3 C5   C16  H6
CONECT      C18    3 N13  C17  H7
CONECT      C20    4 C10  C22  H8   H9
CONECT      C21    4 C14  C23  H10  H11
CONECT      C22    4 C20  C23  H12  H13
CONECT      C      3 C2   C1   H14
CONECT      N      3 C2   N3   H15
CONECT      O      1 C6
CONECT      C1     3 C5   C    N3
CONECT      N3     2 N    C1
CONECT      C6     3 N4   C9   O
CONECT      C8     3 C5   C10  H16
CONECT      N12    2 C7   C19
CONECT      N13    2 C7   C18
CONECT      C14    3 C10  C21  C16
CONECT      C16    3 C15  C14  H17
CONECT      C17    3 C18  C19  H18
CONECT      C19    3 N12  C17  H19
CONECT      C23    4 C21  C22  H20  H21
CONECT      H1     1 N4
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C
CONECT      H15    1 N
CONECT      H16    1 C8
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    9TV             47
HETNAM     9TV 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2
HETNAM   2 9TV -yl)-1H-pyrazol-5-yl]propanamide
FORMUL      9TV    C20 H21 N5 O1

RESIDUE   9TW     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   F1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      CL1    1 C2
CONECT      F1     1 C3
CONECT      C7     3 C6   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   H4   H5
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 N1
END   
HET    9TW             16
HETNAM     9TW 3-chloranyl-4-fluoranyl-benzamide
FORMUL      9TW    C7 H5 Cl1 F1 N1 O1

RESIDUE   9TX     42
CONECT      C15    3 C22  C14  C16
CONECT      C17    3 C20  C16  C18
CONECT      C20    3 C17  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C15  C21 H221
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H2   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C11  HZ
CONECT      C11    3 NZ   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 C15  O13 H142 H141
CONECT      C16    3 C15  C17 H161
CONECT      C18    2 C17  C19
CONECT      C19    2 C18 H191
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H191    1 C19
END   
HET    9TX             42
HETNAM     9TX N6-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine
FORMUL      9TX    C16 H20 N2 O4

RESIDUE   9TY     15
CONECT      C02    3 C03  O01  O09
CONECT      C03    4 C02  C04  C07  C08
CONECT      C04    3 C03  O05  O06
CONECT      C07    4 C03  C08  H1   H2
CONECT      C08    4 C03  C07  H3   H4
CONECT      O01    1 C02
CONECT      O05    2 C04  H5
CONECT      O06    1 C04
CONECT      O09    2 C02  H6
CONECT      H1     1 C07
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C08
CONECT      H5     1 O05
CONECT      H6     1 O09
END   
HET    9TY             15
HETNAM     9TY cyclopropane-1,1-dicarboxylic acid
FORMUL      9TY    C5 H6 O4

RESIDUE   9TZ     18
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8   C1
CONECT      C7     4 C5   H2   H3   H4
CONECT      C8     3 C6   O1   O2
CONECT      C3     3 C4   C2   H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C3   C1   F1
CONECT      F1     1 C2
CONECT      O1     2 C8   H7
CONECT      O2     1 C8
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 O1
END   
HET    9TZ             18
HETNAM     9TZ 5-fluoranyl-2-methyl-benzoic acid
FORMUL      9TZ    C8 H7 F1 O2

RESIDUE   9U0     47
CONECT      C15    3 C14  C16 HC15
CONECT      C17    4 C16  C18  H3   H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  C14  H7   H8
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C11  HZ
CONECT      C11    3 NZ   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 C15  C21  O13  H23
CONECT      C16    3 C15  C17  H24
CONECT      C18    4 C17  C19  H26  H27
CONECT      C19    4 C20  C18  H28  H29
CONECT     HC15    1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
END   
HET    9U0             47
HETNAM     9U0 N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
FORMUL      9U0    C15 H26 N2 O4

RESIDUE   9U2     19
CONECT      O81    1 C81
CONECT      C81    3 O81  C82  H1
CONECT      C82    3 C81  C84  N81
CONECT      C84    3 C82  C85  S81
CONECT      C85    4 C84  CM8  CM9  H85
CONECT      S81    2 C84  C83
CONECT      C83    3 S81  N81  H83
CONECT      N81    2 C82  C83
CONECT      CM8    4 C85 H882 H883 H881
CONECT      CM9    4 C85 H992 H993 H991
CONECT      H1     1 C81
CONECT      H85    1 C85
CONECT      H83    1 C83
CONECT     H882    1 CM8
CONECT     H883    1 CM8
CONECT     H881    1 CM8
CONECT     H992    1 CM9
CONECT     H993    1 CM9
CONECT     H991    1 CM9
END   
HET    9U2             19
HETNAM     9U2 5-propan-2-yl-1,3-thiazole-4-carbaldehyde
FORMUL      9U2    C7 H9 N1 O1 S1

RESIDUE   9U3     24
CONECT      C2     4 N1   H1   H2   H3
CONECT      C5     4 C4   N6   H4   H5
CONECT      C7     4 N6   H6   H7   H8
CONECT      C1     4 N1   H9   H10  H11
CONECT      N1     3 C2   C1   C4
CONECT      C4     4 C5   N1   H13  H14
CONECT      N6     3 C5   C7   C8
CONECT      C8     4 N6   H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
END   
HET    9U3             24
HETNAM     9U3 N,N,N',N'-tetramethylethane-1,2-diamine
FORMUL      9U3    C6 H16 N2

RESIDUE   9U4     71
CONECT      C14    4 C13  C15  H1   H2
CONECT      C6     4 C7   N5   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     3 C7   C9   N12
CONECT      C9     3 C8   C10  C38
CONECT      C10    3 C9   N11  N19
CONECT      C13    4 C14  C18  N12  H7
CONECT      N2     3 C3   C1   H8
CONECT      C3     3 N2   N5   O4
CONECT      C1     4 N2   H9   H10  H11
CONECT      C15    4 C14  O16  H12  H13
CONECT      C17    4 C18  O16  H14  H15
CONECT      C18    4 C13  C17  H16  H17
CONECT      C20    4 C21  N19  H18  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C21  C23  H22  H23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  N19
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  C35
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H25
CONECT      C29    3 C27  C30  C33
CONECT      C30    3 C29  N31  H26
CONECT      C33    3 C29  N32  H27
CONECT      C34    4 N32  H28  H29  H30
CONECT      C35    4 C26  F36  F37  H31
CONECT      C38    4 C9   N5   H32  H33
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      N11    2 C10  N12
CONECT      N12    3 C8   C13  N11
CONECT      N19    3 C10  C20  C24
CONECT      N31    2 C30  N32
CONECT      N32    3 C33  C34  N31
CONECT      N5     3 C6   C3   C38
CONECT      O16    2 C15  C17
CONECT      O4     1 C3
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C13
CONECT      H8     1 N2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C25
CONECT      H25    1 C28
CONECT      H26    1 C30
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C38
CONECT      H33    1 C38
END   
HET    9U4             71
HETNAM     9U4 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-
HETNAM   2 9U4 dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,
HETNAM   3 9U4 7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
FORMUL      9U4    C27 H33 F2 N7 O2

RESIDUE   9U5     49
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C12  H2   H3   H4
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   C1   H5
CONECT      C11    4 C7   H6   H7   H8
CONECT      C7     4 C11  C8   C10  C1
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   N1   H10
CONECT      C10    4 C7   H11  H12  H13
CONECT      C12    4 C14  C13  N1   H14
CONECT      C13    4 C12  H15  H16  H17
CONECT      N1     3 C9   C12  C2
CONECT      C3     3 C4   C2   H18
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 N1   C3   C1
CONECT      C15    2 C5   C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C20  O1   O2
CONECT      O1     1 C23
CONECT      O2     2 C23  H23
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C3
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O2
END   
HET    9U5             49
HETNAM     9U5 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]
HETNAM   2 9U5 benzoic acid
FORMUL      9U5    C23 H23 N1 O2

RESIDUE   9U6     38
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C      3 CA   OXT  O
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   SE7  HB2  HB3
CONECT      C8     4 C9   SE7  H6   H7
CONECT      C9     4 C8   N10  H8   H9
CONECT      C11    3 N10  O12  O13
CONECT      C14    4 C15  O13  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N      3 CA   H    H2
CONECT      N10    3 C9   C11  H10
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      SE7    2 CB   C8
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H10    1 N10
CONECT      HXT    1 OXT
END   
HET    9U6             38
HETNAM     9U6 3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alan
HETNAM   2 9U6 ine
FORMUL      9U6    C13 H18 N2 O4 Se1

RESIDUE   9U7     63
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   N10  N18
CONECT      C2     3 C1   N4   O3
CONECT      C6     4 C7   C5   H1   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C12    4 C14  C17  N11  H6
CONECT      C14    4 C12  C15  H7   H8
CONECT      C15    4 C14  O16  H9   H10
CONECT      C17    4 C12  O16  H11  H12
CONECT      C19    4 C20  N18  H13  H14
CONECT      C20    4 C19  C21  H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  N18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H21
CONECT      C28    3 C26  C29  C32
CONECT      C29    3 C28  N30  H22
CONECT      C32    3 C28  N31  H23
CONECT      C33    4 N31  H24  H25  H26
CONECT      C34    4 C8   N4   H27  H28
CONECT      C5     4 C6   N4   H29  H30
CONECT      C8     3 C7   C9   C34
CONECT      N10    2 C9   N11
CONECT      N11    3 C7   C12  N10
CONECT      N18    3 C9   C19  C23
CONECT      N30    2 C29  N31
CONECT      N31    3 C32  C33  N30
CONECT      N4     3 C2   C34  C5
CONECT      O16    2 C15  C17
CONECT      O3     1 C2
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C5
CONECT      H30    1 C5
END   
HET    9U7             63
HETNAM     9U7 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-
HETNAM   2 9U7 1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-py
HETNAM   3 9U7 razolo[4,3-c]pyridin-5-yl}ethan-1-one
FORMUL      9U7    C25 H30 N6 O2

RESIDUE   9U8     88
CONECT      C3     4 C4   C2   C7   H1
CONECT      C31    3 C32  C30  H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   N    H5   H6
CONECT      O1     1 C2
CONECT      N2     3 C17  C18  H7
CONECT      C      4 C1   H8   H9   H10
CONECT      C1     4 C    O    H11  H12
CONECT      O      2 C1   C2
CONECT      C2     3 C3   O1   O
CONECT      C7     4 C3   C6   H13  H14
CONECT      C6     4 C7   N    H15  H16
CONECT      N      3 C5   C6   C8
CONECT      C8     3 N    O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9   H17
CONECT      C9     4 N1   C10  C17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  H22
CONECT      C14    3 C13  O3   C15
CONECT      O3     2 C14  H23
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C11  C15  H25
CONECT      C17    3 N2   C9   O4
CONECT      O4     1 C17
CONECT      C18    4 N2   C19  C27  H26
CONECT      C19    4 C18  C20  H27  H28
CONECT      C20    4 C19  C21  H29  H30
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C23  C25  H33
CONECT      C25    3 C24  C26  H34
CONECT      C26    3 C21  C25  H35
CONECT      C27    4 C18  C28  H36  H37
CONECT      C28    4 C27  S    H38  H39
CONECT      S      4 C28  O5   O6   C29
CONECT      O5     1 S
CONECT      O6     1 S
CONECT      C29    3 S    N3   C30
CONECT      N3     2 C29  C33
CONECT      C33    3 N3   C32  H40
CONECT      C32    3 C31  C33  H41
CONECT      C30    3 C31  C29  H42
CONECT      H1     1 C3
CONECT      H2     1 C31
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 N2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 N1
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 O3
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C28
CONECT      H40    1 C33
CONECT      H41    1 C32
CONECT      H42    1 C30
END   
HET    9U8             88
HETNAM     9U8 ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1
HETNAM   2 9U8 -[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]
HETNAM   3 9U8 amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
FORMUL      9U8    C34 H42 N4 O7 S1

RESIDUE   9U9     49
CONECT      C15    4 C22  C14  C16  H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    2 C19  C23
CONECT      C21    4 C22  C23 H211 H212
CONECT      C22    4 C15  C21  C16  H22
CONECT      C      3 CA   OXT  O
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13 H141 H142
CONECT      C16    4 C15  C17  C22  H16
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    2 C20  C18
CONECT      C23    4 C20  C21 H231 H232
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    9U9             49
HETNAM     9U9 N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}ca
HETNAM   2 9U9 rbonyl)-L-lysine
FORMUL      9U9    C17 H26 N2 O4

RESIDUE   9UA     66
CONECT      C14    4 C13  O15  H1   H2
CONECT      C5     4 C6   N4   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C9   C36
CONECT      C9     3 C8   N10  N17
CONECT      C12    4 C13  C16  N11  H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C16    4 C12  O15  H13  H14
CONECT      C18    4 C19  N17  H15  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C2     3 C1   N4   O3
CONECT      C20    4 C19  C21  H19  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  N17
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C25  C33
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H22
CONECT      C27    3 C25  C28  C31
CONECT      C28    3 C27  N29  H23
CONECT      C31    3 C27  N30  H24
CONECT      C32    4 N30  H25  H26  H27
CONECT      C33    4 C24  F34  F35  H28
CONECT      C36    4 C8   N4   H29  H30
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      N10    2 C9   N11
CONECT      N11    3 C7   C12  N10
CONECT      N17    3 C9   C18  C22
CONECT      N29    2 C28  N30
CONECT      N30    3 C31  C32  N29
CONECT      N4     3 C5   C2   C36
CONECT      O15    2 C14  C16
CONECT      O3     1 C2
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C23
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C36
CONECT      H30    1 C36
END   
HET    9UA             66
HETNAM     9UA 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3
HETNAM   2 9UA ,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6
HETNAM   3 9UA ,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-on
HETNAM   4 9UA e
FORMUL      9UA    C26 H30 F2 N6 O2

RESIDUE   9UB     94
CONECT      C30    4 C29  O31  C39  H1
CONECT      C29    4 C30  P26  H2   H3
CONECT      C20    4 C19  O21  H4   H5
CONECT      C17    3 C16  C18  C19
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    3 C15  C12  H10
CONECT      C13    4 C12  H11  H12  H13
CONECT      C18    4 C17  H14  H15  H16
CONECT      C12    3 C14  C13  C11
CONECT      C11    4 C12  C10  H17  H18
CONECT      C09    3 C07  C10  H19
CONECT      C08    4 C07  H20  H21  H22
CONECT      C07    3 C09  C08  C06
CONECT      C06    4 C07  C05  H23  H24
CONECT      C05    4 C06  C04  H25  H26
CONECT      C04    3 C05  C02  H27
CONECT      C03    4 C02  H28  H29  H30
CONECT      C02    3 C04  C03  C01
CONECT      C01    4 C02  H31  H32  H33
CONECT      C10    4 C11  C09  H34  H35
CONECT      C19    3 C20  C17  H36
CONECT      O21    2 C20  P22
CONECT      P22    4 O21  O23  O24  O25
CONECT      O23    1 P22
CONECT      O24    2 P22  H37
CONECT      O25    2 P22  P26
CONECT      P26    4 C29  O25  O27  O28
CONECT      O27    2 P26  H38
CONECT      O28    1 P26
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  C35  H39
CONECT      C33    4 C32  O34  H40  H41
CONECT      O34    2 C33  H42
CONECT      C35    4 C32  O36  C37  H43
CONECT      O36    2 C35  H44
CONECT      C37    4 C35  O38  C39  H45
CONECT      O38    2 C37  H46
CONECT      C39    4 C30  C37  N40  H47
CONECT      N40    3 C39  C41  H48
CONECT      C41    3 N40  C42  O43
CONECT      C42    4 C41  H49  H50  H51
CONECT      O43    1 C41
CONECT      H1     1 C30
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C09
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 C06
CONECT      H24    1 C06
CONECT      H25    1 C05
CONECT      H26    1 C05
CONECT      H27    1 C04
CONECT      H28    1 C03
CONECT      H29    1 C03
CONECT      H30    1 C03
CONECT      H31    1 C01
CONECT      H32    1 C01
CONECT      H33    1 C01
CONECT      H34    1 C10
CONECT      H35    1 C10
CONECT      H36    1 C19
xxCONECT      H37    1 O24
xxCONECT      H38    1 O27
CONECT      H39    1 C32
CONECT      H40    1 C33
CONECT      H41    1 C33
CONECT      H42    1 O34
CONECT      H43    1 C35
CONECT      H44    1 O36
CONECT      H45    1 C37
CONECT      H46    1 O38
CONECT      H47    1 C39
CONECT      H48    1 N40
CONECT      H49    1 C42
CONECT      H50    1 C42
CONECT      H51    1 C42
END   
HET    9UB             94
HETNAM     9UB [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxy
HETNAM   2 9UB methyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2
HETNAM   3 9UB ~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10
HETNAM   4 9UB ,14-tetraenoxy]phosphoryl]oxy-phosphinic acid
FORMUL      9UB    C29 H51 N1 O11 P2

RESIDUE   9UC     42
CONECT      C15    3 C14  C16  C23
CONECT      C17    3 C16  C18  H17
CONECT      C22    3 C18  C23  H22
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C22  N19
CONECT      C23    3 C15  C22  H23
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      N19    3 C18  O20  O21
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      O20    1 N19
CONECT      O21    1 N19
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H23    1 C23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    9UC             42
HETNAM     9UC N6-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
FORMUL      9UC    C14 H19 N3 O6

RESIDUE   9UD     69
CONECT      C4     3 C5   C9   C2
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C13
CONECT      N1     2 N    C3
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   H2
CONECT      N2     3 C7   C11  C14
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   F    F1   H3
CONECT      C11    4 N2   C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      N3     2 C14  N4
CONECT      C13    4 C6   C12  H8   H9
CONECT      C14    3 N2   N3   C21
CONECT      C15    4 N4   C16  C19  H10
CONECT      N4     3 N3   C15  C20
CONECT      N      3 N1   C    C1
CONECT      C      4 N    H11  H12  H13
CONECT      O      2 C17  C18
CONECT      C1     3 N    C2   H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C17    4 O    C16  H17  H18
CONECT      C18    4 O    C19  H19  H20
CONECT      C19    4 C15  C18  H21  H22
CONECT      C2     3 C4   C1   C3
CONECT      C20    3 N4   C21  C24
CONECT      C21    3 C14  C20  C22
CONECT      C22    4 C21  N5   H23  H24
CONECT      C23    4 C24  N5   H25  H26
CONECT      C24    4 C20  C23  H27  H28
CONECT      C25    3 C26  N5   O1
CONECT      C26    4 C25  H29  H30  H31
CONECT      C3     3 N1   C2   H32
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      N5     3 C22  C23  C25
CONECT      O1     1 C25
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C1
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C3
END   
HET    9UD             69
HETNAM     9UD 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3
HETNAM   2 9UD ,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetr
HETNAM   3 9UD ahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
FORMUL      9UD    C27 H32 F2 N6 O2

RESIDUE   9UE     92
CONECT      C35    4 C3   H1   H2   H3
CONECT      C34    3 C33  C29  H4
CONECT      C33    3 C34  C32  H5
CONECT      C32    3 C33  C31  O5
CONECT      C31    3 C32  C30  H6
CONECT      C30    3 C31  C29  H7
CONECT      C29    3 C34  C30  C6
CONECT      C28    3 C21  N3   BR
CONECT      C27    3 C26  C22  N3
CONECT      C26    3 C27  C25  H8
CONECT      C25    3 C26  C24  H9
CONECT      C24    3 C25  C23  H10
CONECT      O2     1 C7
CONECT      C1     4 C2   C15  C    H11
CONECT      O1     1 C4
CONECT      C2     4 C1   C3   H12  H13
CONECT      C3     4 C35  C2   O    H14
CONECT      O3     1 C9
CONECT      C4     3 O1   C5   O
CONECT      C5     4 C4   C6   H15  H16
CONECT      O4     1 C11
CONECT      C6     4 C29  C5   N    H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C27  C23  C21
CONECT      C21    3 C28  C22  C20
CONECT      C20    4 C21  C8   H19  H20
CONECT      C19    4 N1   H21  H22  H23
CONECT      C18    4 C10  H24  H25  H26
CONECT      C17    4 C12  H27  H28  H29
CONECT      N3     3 C28  C27  H30
CONECT      C16    4 C14  H31  H32  H33
CONECT      C15    3 C1   C14  H34
CONECT      N2     3 C11  C10  H35
CONECT      C14    3 C16  C15  C13
CONECT      C13    4 C14  C12  H36  H37
CONECT      C12    4 C17  C13  C11  H38
CONECT      N1     3 C19  C9   C8
CONECT      C11    3 O4   N2   C12
CONECT      C10    4 C18  N2   C9   H39
CONECT      C9     3 O3   N1   C10
CONECT      C8     4 C20  N1   C7   H40
CONECT      C7     3 O2   C8   N
CONECT      O5     2 C32  H41
CONECT      BR     1 C28
CONECT      N      3 C6   C7   H42
CONECT      O      2 C3   C4
CONECT      C      4 C1   H43  H44  H45
CONECT      H1     1 C35
CONECT      H2     1 C35
CONECT      H3     1 C35
CONECT      H4     1 C34
CONECT      H5     1 C33
CONECT      H6     1 C31
CONECT      H7     1 C30
CONECT      H8     1 C26
CONECT      H9     1 C25
CONECT      H10    1 C24
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C23
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 N3
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C15
CONECT      H35    1 N2
CONECT      H36    1 C13
CONECT      H37    1 C13
CONECT      H38    1 C12
CONECT      H39    1 C10
CONECT      H40    1 C8
CONECT      H41    1 O5
CONECT      H42    1 N
CONECT      H43    1 C
CONECT      H44    1 C
CONECT      H45    1 C
END   
HET    9UE             92
HETNAM     9UE Jasplakinolide
FORMUL      9UE    C36 H45 Br1 N4 O6

RESIDUE   9UF     41
CONECT      C15    3 C21  C14  C16
CONECT      C20    3 C21  C18  H20
CONECT      C21    3 C15  C20  H21
CONECT      C      3 CA   OXT  O
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13  H14  H13
CONECT      C16    3 C15  N17  H16
CONECT      C18    3 C20  N17  N19
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      N17    2 C16  C18
CONECT      N19    3 C18  H19  H18
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H16    1 C16
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      H19    1 N19
CONECT      H18    1 N19
CONECT      HXT    1 OXT
END   
HET    9UF             41
HETNAM     9UF N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine
FORMUL      9UF    C13 H20 N4 O4

RESIDUE   9UG     32
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C5   C7   O8
CONECT      C7     3 C6   C2   H2
CONECT      C9     4 C10  C16  O8   H3
CONECT      C10    4 C9   N11  H4   H5
CONECT      C12    3 N11  N14  O13
CONECT      C3     3 C4   C2   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C15    4 N14  H10  H11  H12
CONECT      C16    4 C9   H13  H14  H15
CONECT      C2     3 C7   C3   C1
CONECT      N11    3 C5   C10  C12
CONECT      N14    3 C12  C15  H16
CONECT      O13    1 C12
CONECT      O8     2 C6   C9
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N14
END   
HET    9UG             32
HETNAM     9UG (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-c
HETNAM   2 9UG arboxamide
FORMUL      9UG    C12 H16 N2 O2

RESIDUE   9UH     69
CONECT      C2     3 N1   N3   H1
CONECT      N01    3 C6   H2   H3
CONECT      C6     3 N01  N1   C5
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  C4'  O28  H8
CONECT      C4'    4 C3'  C16  O4'  H9
CONECT      C16    4 C4'  O17  H10  H11
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O44
CONECT      O19    2 P18  H12
CONECT      O20    2 P18  C21
CONECT      C21    4 O20  C22  C32  H13
CONECT      C22    4 C21  O23  C24  H14
CONECT      O23    2 C22  H15
CONECT      C24    4 C22  C25  O31  H16
CONECT      C25    4 C24  O26  H17  H18
CONECT      O26    2 C25  P27
CONECT      P27    4 O26  O28  O29  O30
CONECT      O28    2 C3'  P27
CONECT      O29    2 P27  H19
CONECT      O30    1 P27
CONECT      O31    2 C24  C32
CONECT      C32    4 C21  O31  N33  H20
CONECT      N33    3 C32  C34  C36
CONECT      C34    3 N33  N35  H21
CONECT      N35    2 C34  C37
CONECT      C36    3 N33  C37  N42
CONECT      C37    3 N35  C36  C38
CONECT      C38    3 C37  N39  O43
CONECT      N39    3 C38  C40  H22
CONECT      C40    3 N39  N41  N42
CONECT      N41    3 C40  H23  H24
CONECT      N42    2 C36  C40
CONECT      O43    1 C38
CONECT      O44    1 P18
CONECT      O4'    2 C1'  C4'
CONECT      H1     1 C2
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C16
CONECT      H11    1 C16
xxCONECT      H12    1 O19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 O23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
xxCONECT      H19    1 O29
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 N39
CONECT      H23    1 N41
CONECT      H24    1 N41
END   
HET    9UH             69
HETNAM     9UH (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-ox
HETNAM   2 9UH o-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)
HETNAM   3 9UH -2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methan
HETNAM   4 9UH o-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pe
HETNAM   5 9UH ntaoxadiphosphacyclotetradecine-2,10-dione
FORMUL      9UH    C20 H24 N10 O13 P2

RESIDUE   9UK     34
CONECT      B7     4 B8   B5   B6   C2
CONECT      B8     4 B7   B9   B6   C2
CONECT      B9     3 B8   B4   B2
CONECT      B5     4 B7   B4   B6   C93
CONECT      B12    4 CO   B17  B16  C94
CONECT      B6     4 B7   B8   B4   B5
CONECT      O2     1 S
CONECT      B93    2 CO   B4
CONECT      B3     3 CO   B4   C93
CONECT      B2     3 CO   B9   C2
CONECT      C93    4 CO   B5   C2   B3
CONECT      S      4 O2   O1   N2   N1
CONECT      O1     1 S
CONECT      N2     3 S    H2   H3
CONECT      N1     3 S    C3   H4
CONECT      C3     4 N1   C95  H5   H6
CONECT      B95    3 CO   B11  C95
CONECT      B      4 B11  C95  B15  B14
CONECT      B94    3 CO   B11  B17
CONECT      B14    4 B    B15  B16  C94
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
END   
HET    9UK             34
HETNAM     9UK cobaltcarborane
FORMUL      9UK    C5 H5 B18 Co1 N2 O2 S1

RESIDUE   9UL     29
CONECT      C10    3 C11  C15  N09
CONECT      C11    3 C10  C12  C07
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C10  C14  H4
CONECT      C01    4 N02  H5   H6   H7
CONECT      N02    3 C01  C03  C06
CONECT      C03    4 N02  C04  H8   H15
CONECT      C04    4 C03  C05  H9   H14
CONECT      C05    4 C04  C06  H10  H13
CONECT      C06    3 N02  C05  C07
CONECT      C07    3 C11  C06  C08
CONECT      C08    3 C07  N09  H11
CONECT      N09    2 C10  C08
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C08
CONECT      H13    1 C05
CONECT      H14    1 C04
CONECT      H15    1 C03
END   
HET    9UL             29
HETNAM     9UL (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
FORMUL      9UL    C13 H14 N2

RESIDUE   9UM     26
CONECT      C1     3 C2   N2   O1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C9   N1
CONECT      C4     3 C5   C8   N1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N2   O2
CONECT      C7     4 C5   H1   H2   H3
CONECT      C8     4 C4   BR1  H4   H5
CONECT      C9     4 C3   H6   H7   H8
CONECT      C10    4 C2   H9   H10  H11
CONECT      N1     3 C3   C4   N2
CONECT      N2     3 C1   C6   N1
CONECT      O1     1 C1
CONECT      O2     1 C6
CONECT      BR1    1 C8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
END   
HET    9UM             26
HETNAM     9UM 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]py
HETNAM   2 9UM razole-1,7-dione
FORMUL      9UM    C10 H11 Br1 N2 O2

RESIDUE   9UN     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      O8     2 C2   HO8
CONECT      O9     2 C4   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C13  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      C19    3 C3   O20  C23
CONECT      O20    2 C19  N21
CONECT      N21    2 O20  C22
CONECT      C22    3 N21  C23  C24
CONECT      C23    3 C19  C22  H23
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29  C31  C33
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C27  C31  H32 H32A
CONECT      C33    4 N30  H33 H33A H33B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    9UN             55
HETNAM     9UN 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylp
HETNAM   2 9UN iperidin-4-yl)-1,2-oxazole-3-carboxamide
FORMUL      9UN    C22 H22 N4 O7

RESIDUE   9UO     40
CONECT      C10    3 C11  N09  N18
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  N17  CL1
CONECT      C21    4 C22  C23  N20  H2
CONECT      C22    4 C21  H3   H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  N07  H9
CONECT      C03    4 C02  F04  F05  F06
CONECT      C08    3 N07  N09  N27
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  H11
CONECT      C19    3 N18  N20  N27
CONECT      C23    4 C21  F24  F25  F26
CONECT      F04    1 C03
CONECT      F05    1 C03
CONECT      F06    1 C03
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      N07    3 C02  C08  H12
CONECT      N09    2 C10  C08
CONECT      N17    2 C15  C11
CONECT      N18    2 C10  C19
CONECT      N20    3 C21  C19  H13
CONECT      N27    2 C08  C19
CONECT      CL1    1 C15
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 N07
CONECT      H13    1 N20
END   
HET    9UO             40
HETNAM     9UO 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoro
HETNAM   2 9UO propan-2-yl]-1,3,5-triazine-2,4-diamine
FORMUL      9UO    C14 H13 Cl1 F6 N6

RESIDUE   9UP     31
CONECT      CAA    4 OAL  H1   H2   H3
CONECT      OAL    2 CAA  CAN
CONECT      CAN    3 OAL  OAD  N1
CONECT      OAD    1 CAN
CONECT      N1     3 CAN  CAP  H4
CONECT      CAP    3 N1   CAR  CAF
CONECT      CAR    3 CAP  CAJ  CAQ
CONECT      CAJ    3 CAR  CAO  H5
CONECT      CAF    3 CAP  CAE  H6
CONECT      CAE    3 CAF  CAH  H7
CONECT      CAH    3 CAE  CAQ  H8
CONECT      CAQ    3 CAR  CAH  CAI
CONECT      CAI    3 CAQ  CAG  H9
CONECT      CAG    3 CAI  CAO  H10
CONECT      CAO    3 CAJ  CAG  CAM
CONECT      CAM    3 CAO  N2   N3
CONECT      N2     3 CAM  H11  H12
CONECT      N3     2 CAM  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N1
CONECT      H5     1 CAJ
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N3
END   
HET    9UP             31
HETNAM     9UP methyl (7-carbamimidoylnaphthalen-1-yl)carbamate
FORMUL      9UP    C13 H13 N3 O2

RESIDUE   9UQ     33
CONECT      C12    3 C13  C10  H1
CONECT      C2     4 C5   C1   H2   H3
CONECT      C7     3 C5   O2   N1
CONECT      C6     3 O1   N1   C1
CONECT      C5     4 C2   C7   H4   H5
CONECT      C4     3 C1   C9   C10
CONECT      C3     4 C1   C8   H6   H7
CONECT      O2     1 C7
CONECT      O1     1 C6
CONECT      N1     3 C7   C6   H8
CONECT      C1     4 C2   C6   C4   C3
CONECT      C8     4 C3   H9   H10  H11
CONECT      C9     3 C4   C11  H12
CONECT      C11    3 C9   C13  H13
CONECT      C13    3 C12  C11  N2
CONECT      N2     3 C13  H14  H15
CONECT      C10    3 C12  C4   H16
CONECT      H1     1 C12
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N1
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 N2
CONECT      H15    1 N2
CONECT      H16    1 C10
END   
HET    9UQ             33
HETNAM     9UQ (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
FORMUL      9UQ    C13 H16 N2 O2

RESIDUE   9UR     69
CONECT      C2     3 N1   N3   H1
CONECT      N01    3 C6   H2   H3
CONECT      C6     3 N01  N1   C5
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  C4'  O28  H8
CONECT      C4'    4 C3'  C16  O4'  H9
CONECT      C16    4 C4'  O17  H10  H11
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O44
CONECT      O19    2 P18  H12
CONECT      O20    2 P18  C21
CONECT      C21    4 O20  C22  C32  H13
CONECT      C22    4 C21  O23  C24  H14
CONECT      O23    2 C22  H15
CONECT      C24    4 C22  C25  O31  H16
CONECT      C25    4 C24  O26  H17  H18
CONECT      O26    2 C25  P27
CONECT      P27    4 O26  O28  O29  O30
CONECT      O28    2 C3'  P27
CONECT      O29    2 P27  H19
CONECT      O30    1 P27
CONECT      O31    2 C24  C32
CONECT      C32    4 C21  O31  N33  H20
CONECT      N33    3 C32  C34  C36
CONECT      C34    3 N33  N35  H21
CONECT      N35    2 C34  C37
CONECT      C36    3 N33  C37  N42
CONECT      C37    3 N35  C36  C38
CONECT      C38    3 C37  N39  O43
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  N41  N42
CONECT      N41    3 C40  H22  H23
CONECT      N42    3 C36  C40  H24
CONECT      O43    1 C38
CONECT      O44    1 P18
CONECT      O4'    2 C1'  C4'
CONECT      H1     1 C2
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C16
CONECT      H11    1 C16
xxCONECT      H12    1 O19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 O23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
xxCONECT      H19    1 O29
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 N41
CONECT      H23    1 N41
CONECT      H24    1 N42
END   
HET    9UR             69
HETNAM     9UR (2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-ox
HETNAM   2 9UR o-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)
HETNAM   3 9UR -2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methan
HETNAM   4 9UR o-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pe
HETNAM   5 9UR ntaoxadiphosphacyclotetradecine-2,10-dione
FORMUL      9UR    C20 H24 N10 O13 P2

RESIDUE   9US     56
CONECT      C10    3 C05  N09  O13
CONECT      C15    3 C26  C30  N09
CONECT      C17    4 N07  H1   H2   H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      C26    3 C15  C27  C31
CONECT      C28    3 C27  C29  H10
CONECT      C01    3 C02  C06  C12
CONECT      C02    3 C01  C03  H11
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  C11
CONECT      C08    3 N07  N09  O16
CONECT      C11    4 C06  H13  H14  H15
CONECT      C12    3 C01  C18  O14
CONECT      C18    3 C12  C19  C23
CONECT      C19    3 C20  C18  O24
CONECT      C23    3 C22  C18  O25
CONECT      C27    3 C26  C28  C34
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C15  C29  H19
CONECT      C31    3 C26  C32  H20
CONECT      C32    3 C31  C33  H21
CONECT      C33    3 C32  C34  H22
CONECT      C34    3 C27  C33  H23
CONECT      N07    3 C17  C04  C08
CONECT      N09    3 C10  C15  C08
CONECT      O13    1 C10
CONECT      O14    1 C12
CONECT      O16    1 C08
CONECT      O24    2 C19  H24
CONECT      O25    1 C23
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C28
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 O24
END   
HET    9US             56
HETNAM     9US 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanyl
HETNAM   2 9US idene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
FORMUL      9US    C27 H22 N2 O5

RESIDUE   9UT     10
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   S1
CONECT      N3     3 C2   C4   H1
CONECT      S1     3 C2   C5   H3
CONECT      C5     3 S1   C4   H2
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 S1
END   
HET    9UT             10
HETNAM     9UT 1,3-thiazole-2,4-dione
FORMUL      9UT    C3 H3 N1 O2 S1

RESIDUE   9UV     65
CONECT      C17    2 C15  N19
CONECT      C15    3 C17  C0M  H1
CONECT      C00    3 C01  C05  H2
CONECT      C01    3 C00  C02  O07
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      O0A    2 C04  C0C
CONECT      O0B    2 C05  C0O
CONECT      C0C    3 O0A  C0D  C0H
CONECT      C0D    3 C0C  C0E  H5
CONECT      C0E    3 C0D  C0F CL0J
CONECT      C0F    3 C0E  C0G  H6
CONECT      C0G    3 C0F  C0H  C0M
CONECT      C0H    3 C0C  C0G  H7
CONECT     CL0J    1 C0E
CONECT      C0M    3 C15  C0G  H8
CONECT      C0O    4 O0B  C0P  H9   H10
CONECT      C0P    4 C0O  N0S  H11  H12
CONECT      N0S    3 C0P  C0V  C0Z
CONECT      C0V    3 N0S  N0W  O10
CONECT      N0W    3 C0V  C0X  H13
CONECT      C0X    3 N0W  C0Y  O12
CONECT      C0Y    3 C0X  C0Z  H14
CONECT      C0Z    3 N0S  C0Y  H15
CONECT      O10    1 C0V
CONECT      O12    1 C0X
CONECT      N19    1 C17
CONECT      O07    2 C01  C1A
CONECT      C1A    4 O07  C1B  H16  H17
CONECT      C1B    4 C1A  N1E  H18  H19
CONECT      N1E    3 C1B  C1H  C1I
CONECT      C1H    4 N1E  C1J  H21  H22
CONECT      C1I    4 N1E  C1N  H23  H24
CONECT      C1J    4 C1H  O1Q  H25  H26
CONECT      C1N    4 C1I  O1Q  H27  H28
CONECT      O1Q    2 C1J  C1N
CONECT      H1     1 C15
CONECT      H2     1 C00
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C0D
CONECT      H6     1 C0F
CONECT      H7     1 C0H
CONECT      H8     1 C0M
CONECT      H9     1 C0O
CONECT      H10    1 C0O
CONECT      H11    1 C0P
CONECT      H12    1 C0P
CONECT      H13    1 N0W
CONECT      H14    1 C0Y
CONECT      H15    1 C0Z
CONECT      H16    1 C1A
CONECT      H17    1 C1A
CONECT      H18    1 C1B
CONECT      H19    1 C1B
CONECT      H21    1 C1H
CONECT      H22    1 C1H
CONECT      H23    1 C1I
CONECT      H24    1 C1I
CONECT      H25    1 C1J
CONECT      H26    1 C1J
CONECT      H27    1 C1N
CONECT      H28    1 C1N
END   
HET    9UV             65
HETNAM     9UV (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidi
HETNAM   2 9UV n-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}
HETNAM   3 9UV phenyl)prop-2-enenitrile
FORMUL      9UV    C27 H27 Cl1 N4 O6

RESIDUE   9UW      9
CONECT      O7     1 C7
CONECT      C7     3 O7   C1   N1
CONECT      C1     3 C7   N2   H1
CONECT      N2     2 C1   C8
CONECT      C8     3 N2   N1   S8
CONECT      N1     3 C7   C8   H2
CONECT      S8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 N1
END   
HET    9UW              9
HETNAM     9UW 2-sulfanylideneimidazol-4-one
FORMUL      9UW    C3 H2 N2 O1 S1

RESIDUE   9UX     10
CONECT      O1     1 MO1
CONECT      O2     1 MO2
CONECT      S1     2 MO1  MO2
CONECT      S2     2 MO1  MO2
CONECT      H3     1 MO2
CONECT      H4     1 MO2
CONECT      H1     1 MO1
CONECT      H2     1 MO1
END   
HET    9UX             10
HETNAM     9UX dioxo(di-mu-sulfide)dimolybdenum
FORMUL      9UX    H4 Mo2 O2 S2

RESIDUE   9UY     81
CONECT      O2D    2 CGD  H1
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    1 CGD
CONECT      CBD    4 CGD  CAD  H2   H3
CONECT      CAD    4 CBD  C3D  H4   H5
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H6   H7   H8
CONECT      C1D    3 C2D  CHD  ND
CONECT      CHD    4 C1D  C4C  H9   H10
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H11
CONECT      CAC    3 C3C  CBC  H12
CONECT      CBC    3 CAC  H13  H14
CONECT      C2C    4 C3C  CMC  C1C  H15
CONECT      CMC    4 C2C  H16  H17  H18
CONECT      C1C    3 C2C  OC   NC
CONECT      OC     1 C1C
CONECT      NC     2 C4C  C1C
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     3 C1D  C4D  H19
CONECT      CHA    4 C4D  C1A  H20  H21
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  H22  H23
CONECT      CBA    4 CAA  CGA  H24  H25
CONECT      CGA    3 CBA  O2A  O1A
CONECT      O2A    1 CGA
CONECT      O1A    2 CGA  H26
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H27  H28  H29
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  H30
CONECT      CHB    4 C4A  C1B  H31  H32
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H33  H34  H35
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB  H36
CONECT      CBB    3 CAB  H37  H38
CONECT      C4B    3 C3B  OB   NB
CONECT      OB     1 C4B
CONECT      NB     2 C1B  C4B
CONECT      H1     1 O2D
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CMD
CONECT      H7     1 CMD
CONECT      H8     1 CMD
CONECT      H9     1 CHD
CONECT      H10    1 CHD
CONECT      H11    1 C3C
CONECT      H12    1 CAC
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 C2C
CONECT      H16    1 CMC
CONECT      H17    1 CMC
CONECT      H18    1 CMC
CONECT      H19    1 ND
CONECT      H20    1 CHA
CONECT      H21    1 CHA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CBA
CONECT      H25    1 CBA
CONECT      H26    1 O1A
CONECT      H27    1 CMA
CONECT      H28    1 CMA
CONECT      H29    1 CMA
CONECT      H30    1 NA
CONECT      H31    1 CHB
CONECT      H32    1 CHB
CONECT      H33    1 CMB
CONECT      H34    1 CMB
CONECT      H35    1 CMB
CONECT      H36    1 CAB
CONECT      H37    1 CBB
CONECT      H38    1 CBB
END   
HET    9UY             81
HETSYN     9UY Billeverdin IXa, bound form
HETNAM     9UY 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene
HETNAM   2 9UY -3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-met
HETNAM   3 9UY hyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-
HETNAM   4 9UY oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-
HETNAM   5 9UY 1~{H}-pyrrol-3-yl]propanoic acid
FORMUL      9UY    C33 H38 N4 O6

RESIDUE   9UZ     15
CONECT      O05    1 C04
CONECT      C04    3 O05  N03  C06
CONECT      N03    3 C04  C02  H1
CONECT      C06    4 C04  C07  H2   H3
CONECT      C07    4 C06  C08  H4   H5
CONECT      C08    4 C07  C02  H6   H7
CONECT      C02    3 N03  C08  O01
CONECT      O01    1 C02
CONECT      H1     1 N03
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
END   
HET    9UZ             15
HETNAM     9UZ piperidine-2,6-dione
FORMUL      9UZ    C5 H7 N1 O2

RESIDUE   9V0     42
CONECT      C15    3 C14  C16  C23
CONECT      C20    3 C21  C16  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C      3 CA   OXT  O
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13  H13  H14
CONECT      C16    3 C15  C20  N17
CONECT      C23    3 C15  C22  H23
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      N17    2 C16  N18
CONECT      N18    2 N17  N19
CONECT      N19    1 N18
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    9V0             42
HETNAM     9V0 (2S)-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]he
HETNAM   2 9V0 xanoic acid
FORMUL      9V0    C14 H19 N5 O4

RESIDUE   9V1     83
CONECT      O2D    2 CGD  H1
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    1 CGD
CONECT      CBD    4 CGD  CAD  H2   H3
CONECT      CAD    4 CBD  C3D  H4   H5
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H6   H7   H8
CONECT      C1D    3 C2D  CHD  ND
CONECT      CHD    4 C1D  C4C  H9   H10
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H11
CONECT      CAC    4 C3C  CBC  H12  H13
CONECT      CBC    4 CAC  H14  H15  H16
CONECT      C2C    4 C3C  CMC  C1C  H17
CONECT      CMC    4 C2C  H18  H19  H20
CONECT      C1C    3 C2C  OC   NC
CONECT      OC     1 C1C
CONECT      NC     2 C4C  C1C
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     3 C1D  C4D  H21
CONECT      CHA    4 C4D  C1A  H22  H23
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  H24  H25
CONECT      CBA    4 CAA  CGA  H26  H27
CONECT      CGA    3 CBA  O2A  O1A
CONECT      O2A    1 CGA
CONECT      O1A    2 CGA  H28
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H29  H30  H31
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  H32
CONECT      CHB    4 C4A  C1B  H33  H34
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H35  H36  H37
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB  H38
CONECT      CBB    3 CAB  H39  H40
CONECT      C4B    3 C3B  OB   NB
CONECT      OB     1 C4B
CONECT      NB     2 C1B  C4B
CONECT      H1     1 O2D
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CMD
CONECT      H7     1 CMD
CONECT      H8     1 CMD
CONECT      H9     1 CHD
CONECT      H10    1 CHD
CONECT      H11    1 C3C
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 C2C
CONECT      H18    1 CMC
CONECT      H19    1 CMC
CONECT      H20    1 CMC
CONECT      H21    1 ND
CONECT      H22    1 CHA
CONECT      H23    1 CHA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CBA
CONECT      H27    1 CBA
CONECT      H28    1 O1A
CONECT      H29    1 CMA
CONECT      H30    1 CMA
CONECT      H31    1 CMA
CONECT      H32    1 NA
CONECT      H33    1 CHB
CONECT      H34    1 CHB
CONECT      H35    1 CMB
CONECT      H36    1 CMB
CONECT      H37    1 CMB
CONECT      H38    1 CAB
CONECT      H39    1 CBB
CONECT      H40    1 CBB
END   
HET    9V1             83
HETSYN     9V1 Billeverdin IXa, bound form
HETNAM     9V1 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-
HETNAM   2 9V1 yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyr
HETNAM   3 9V1 rol-2-yl] methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-
HETNAM   4 9V1 oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1
HETNAM   5 9V1 ~{H}-pyrrol-3-yl]pro panoic acid
FORMUL      9V1    C33 H40 N4 O6

RESIDUE   9V2     21
CONECT      O1     1 C4
CONECT      C4     3 O1   N    C1
CONECT      N      3 C4   C6   H1
CONECT      C1     4 C4   C3   C5   C2
CONECT      C3     4 C1   C7   H2   H3
CONECT      C7     4 C3   H4   H5   H6
CONECT      C5     4 C1   H7   H8   H9
CONECT      C2     4 C1   C6   H10  H11
CONECT      C6     3 N    C2   O2
CONECT      O2     1 C6
CONECT      H1     1 N
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C2
CONECT      H11    1 C2
END   
HET    9V2             21
HETNAM     9V2 (3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione
FORMUL      9V2    C7 H11 N1 O2

RESIDUE   9V3     49
CONECT      N1     3 C5   C6   C12
CONECT      C7     4 C8   C6   H16  H15
CONECT      C8     3 C7   C9   S
CONECT      N2     2 C13  C14
CONECT      C9     3 C8   C10  C12
CONECT      C1     4 C3   C2   C    H4
CONECT      C5     3 N1   C4   O
CONECT      C6     4 N1   C7   H14  H13
CONECT      C4     4 C5   N    H11  H12
CONECT      C3     4 C1   N    H8   H9
CONECT      C2     4 C1   H7   H5   H6
CONECT      N      3 C4   C3   H10
CONECT      C      4 C1   H2   H3   H1
CONECT      O      1 C5
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  S    H18
CONECT      C12    4 N1   C9   C13  H
CONECT      C13    3 N2   C12  C18
CONECT      C14    3 N2   C15  C16
CONECT      C15    4 C14  H21  H20  H19
CONECT      C16    3 C14  C17  H22
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C13  C17  H24
CONECT      S      2 C8   C11
CONECT      H16    1 C7
CONECT      H15    1 C7
CONECT      H4     1 C1
CONECT      H14    1 C6
CONECT      H13    1 C6
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H7     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H10    1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H1     1 C
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H      1 C12
CONECT      H21    1 C15
CONECT      H20    1 C15
CONECT      H19    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C18
END   
HET    9V3             49
HETNAM     9V3 2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl
HETNAM   2 9V3 )-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
FORMUL      9V3    C19 H25 N3 O S

RESIDUE   9V4     33
CONECT      N12    2 C11  N13
CONECT      C17    4 S7   H1   H2   H3
CONECT      C20    4 C4   F21  F22  F23
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C20  C3   C5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   S7
CONECT      C8     3 C1   N10  O9
CONECT      C11    3 N12  N10  N15
CONECT      C16    4 N15  H7   H8   H9
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      N10    3 C8   C11  H10
CONECT      N13    2 N12  N14
CONECT      N14    2 N13  N15
CONECT      N15    3 C11  C16  N14
CONECT      O9     1 C8
CONECT      O18    1 S7
CONECT      O19    1 S7
CONECT      S7     4 C17  C6   O18  O19
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 N10
END   
HET    9V4             33
HETNAM     9V4 2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(
HETNAM   2 9V4 trifluoromethyl)benzamide
FORMUL      9V4    C11 H10 F3 N5 O3 S1

RESIDUE   9V5     27
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C3   C10  H5
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C12  H7
CONECT      C8     3 C12  C9   H8
CONECT      C10    3 C4   C5   S18
CONECT      S18    4 C10  O16  O17  C11
CONECT      O16    1 S18
CONECT      O17    1 S18
CONECT      C11    3 C6   S18  C9
CONECT      C12    3 C7   C8   CL
CONECT      CL     1 C12
CONECT      C9     3 C8   C11  N13
CONECT      N13    3 C9   O15  O14
CONECT      O15    1 N13
CONECT      O14    1 N13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    9V5             27
HETSYN     9V5 BIS-TRIS BUFFER
HETNAM     9V5 4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene
FORMUL      9V5    C12 H8 Cl1 N1 O4 S1

RESIDUE   9V6     40
CONECT      C15    3 C21  C14  C16
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C15  C20  H21
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13  H12  H13
CONECT      C16    3 C15  C18  CL
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      CL     1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    9V6             40
HETNAM     9V6 (2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]h
HETNAM   2 9V6 exanoic acid
FORMUL      9V6    C14 H19 Cl1 N2 O4

RESIDUE   9V7     17
CONECT      N      3 C    C1   H1
CONECT      C      3 N    O    O1
CONECT      O      1 C
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C    H7
CONECT      H1     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 O1
END   
HET    9V7             17
HETNAM     9V7 phenylcarbamic acid
FORMUL      9V7    C7 H7 N1 O2

RESIDUE   9V8     56
CONECT      N3     3 C4   C11  C2
CONECT      C4     4 N3   C5   H1   H2
CONECT      C5     4 C4   C6   C1   H3
CONECT      C6     4 C5   C7   C1   H4
CONECT      C7     4 C6   N10  H5   H6
CONECT      C15    3 C20  C14  C19
CONECT      C17    3 C16  C18  H7
CONECT      C20    3 C15  C16  H8
CONECT      C21    3 C22  N10  O23
CONECT      C22    3 C21  C24  C26
CONECT      C24    3 C22  C25  H9
CONECT      C26    3 C22  C27  H10
CONECT      C28    3 C25  C27  N29
CONECT      C1     4 C5   C6   C2   H11
CONECT      C11    3 N3   O12  O13
CONECT      C14    4 C15  O13  H12  H13
CONECT      C16    3 C17  C20  C32
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C15  C18  H14
CONECT      C2     4 N3   C1   H15  H16
CONECT      C25    3 C24  C28  H17
CONECT      C27    3 C26  C28  N31
CONECT      C32    4 C16  F33  F34  F35
CONECT      C36    4 C18  F37  F38  F39
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      N10    3 C7   C21  H18
CONECT      N29    3 C28  N30  H19
CONECT      N30    2 N29  N31
CONECT      N31    2 C27  N30
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      O23    1 C21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C1
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C25
CONECT      H18    1 N10
CONECT      H19    1 N29
END   
HET    9V8             56
HETNAM     9V8 [3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-
HETNAM   2 9V8 [(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabic
HETNAM   3 9V8 yclo[3.1.0]hexane-3-carboxylate
FORMUL      9V8    C23 H19 F6 N5 O3

RESIDUE   9V9     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 C5   N1   H1
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C6'  C3'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H6
CONECT      N1     3 C6   C1'  C2
CONECT      C2     3 N1   N3   S1
CONECT      N3     3 C4   C2   H7
CONECT      O4     1 C4
CONECT      C5M    4 C5   H8   H9   H10
CONECT      S1     1 C2
CONECT      C2'    4 C1'  O2'  C3'  H11
CONECT      O2'    2 C2'  C6'
CONECT      C6'    4 C4'  O2'  H12  H13
CONECT      C3'    4 C4'  C2'  O3'  H14
CONECT      O3'    2 C3'  H15
CONECT      H1     1 C6
xxCONECT      H2     1 OP2
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C1'
CONECT      H7     1 N3
CONECT      H8     1 C5M
CONECT      H9     1 C5M
CONECT      H10    1 C5M
CONECT      H11    1 C2'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      OP3    2 P    H3
xxCONECT      H3     1 OP3
END   
HET    9V9             38
HETNAM     9V9 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofur
HETNAM   2 9V9 anosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4
HETNAM   3 9V9 (1H)-one
FORMUL      9V9    C11 H15 N2 O8 P1 S1

RESIDUE   9VA     27
CONECT      CAC    3 NFB  CAB  H2
CONECT      NFB    2 CAC  CFA
CONECT      CFA    4 NFB  CFD  CEZ  H76
CONECT      CFD    4 CFA  OFE  H77  H78
CONECT      OFE    2 CFD  H79
CONECT      CEZ    3 CFA  OFC  NAA
CONECT      OFC    1 CEZ
CONECT      NAA    3 CEZ  CAB  H80
CONECT      CAB    4 CAC  NAA  CAH  H81
CONECT      CAH    4 CAB  CAJ  H82  H83
CONECT      CAJ    4 CAH  CAK  H84  H85
CONECT      CAK    3 CAJ  OAL  NAM
CONECT      OAL    1 CAK
CONECT      NAM    3 CAK  H86  H87
CONECT      H76    1 CFA
CONECT      H77    1 CFD
CONECT      H78    1 CFD
CONECT      H79    1 OFE
CONECT      H80    1 NAA
CONECT      H81    1 CAB
CONECT      H82    1 CAH
CONECT      H83    1 CAH
CONECT      H84    1 CAJ
CONECT      H85    1 CAJ
CONECT      H86    1 NAM
CONECT      H87    1 NAM
CONECT      H2     1 CAC
END   
HET    9VA             27
HETNAM     9VA 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropy
HETNAM   2 9VA razin-2-yl]propanamide
FORMUL      9VA    C8 H13 N3 O3

RESIDUE   9VC     40
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13  H12  H13
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    9VC             40
HETNAM     9VC (2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic ac
HETNAM   2 9VC id
FORMUL      9VC    C14 H20 N2 O4

RESIDUE   9VD     16
CONECT      CDF    3 ODK  CDE  H1
CONECT      ODK    1 CDF
CONECT      CDE    4 CDF  CDR  NDD  H2
CONECT      CDR    4 CDE  CDS  ODT  H3
CONECT      CDS    4 CDR  H4   H5   H6
CONECT      ODT    2 CDR  H7
CONECT      NDD    3 CDE  H8   H9
CONECT      H1     1 CDF
CONECT      H2     1 CDE
CONECT      H3     1 CDR
CONECT      H4     1 CDS
CONECT      H5     1 CDS
CONECT      H6     1 CDS
CONECT      H7     1 ODT
CONECT      H8     1 NDD
CONECT      H9     1 NDD
END   
HET    9VD             16
HETNAM     9VD (2S,3S)-2-amino-3-hydroxybutanal
FORMUL      9VD    C4 H9 N1 O2

RESIDUE   9VE     82
CONECT      C      4 O    F    F1   H1
CONECT      O      2 C    C1
CONECT      N      3 C11  C21  S
CONECT      CL     1 C26
CONECT      CL1    1 C29
CONECT      C1     3 O    C2   C31
CONECT      N1     3 C15  C16  C17
CONECT      O1     2 C2   C3
CONECT      C2     3 C1   O1   C7
CONECT      N2     3 O7   C27  C28
CONECT      O2     2 C9   C10
CONECT      C3     4 O1   C4   H2   H3
CONECT      O3     1 C15
CONECT      C4     4 C3   C5   C6   H4
CONECT      O4     1 S
CONECT      C5     4 C4   C6   H5   H6
CONECT      O5     1 S
CONECT      C6     4 C4   C5   H7   H8
CONECT      O6     1 C10
CONECT      C7     3 C2   C8   H9
CONECT      O7     2 N2   H10
CONECT      C8     3 C7   C9   C30
CONECT      C9     4 O2   C8   C24  H11
CONECT      C10    3 O2   O6   C11
CONECT      C11    4 N    C10  C23  H12
CONECT      C12    3 C13  C20  S
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N1   O3   C14
CONECT      C16    4 N1   H14  H15  H16
CONECT      C17    4 N1   H17  H18  H19
CONECT      C18    3 C14  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C12  C19  H22
CONECT      C21    4 N    C22  H23  H24
CONECT      C22    4 C21  C23  H25  H26
CONECT      C23    4 C11  C22  H27  H28
CONECT      C24    4 C9   C25  H29  H30
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 CL   C25  C27
CONECT      C27    3 N2   C26  H31
CONECT      C28    3 N2   C29  H32
CONECT      C29    3 CL1  C25  C28
CONECT      C30    3 C8   C31  H33
CONECT      C31    3 C1   C30  H34
CONECT      F      1 C
CONECT      F1     1 C
CONECT      S      4 N    O4   O5   C12
CONECT      H1     1 C
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 O7
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C30
CONECT      H34    1 C31
END   
HET    9VE             82
HETNAM     9VE [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium
HETNAM   2 9VE -4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmetho
HETNAM   3 9VE xy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl
HETNAM   4 9VE ]sulfonylpyrrolidine-2-carboxylate
FORMUL      9VE    C32 H34 Cl2 F2 N3 O8 S1 1+

RESIDUE   9VF     42
CONECT      CE     4 CG   NZ   HE2  HE3
CONECT      CB     4 CD   CA   HB2  HB3
CONECT      C1     4 SI   H11  H12  H13
CONECT      C3     4 SI   H31  H32  H33
CONECT      C4     4 SI   H41  H42  H43
CONECT      C5     4 O6   SI   H51  H52
CONECT      C7     3 NZ   O6   O8
CONECT      CG     4 CE   CD   HG2  HG3
CONECT      CD     4 CB   CG   HD2  HD3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      NZ     3 CE   C7   HZ
CONECT      N      3 CA   H    H2
CONECT      O6     2 C5   C7
CONECT      O8     1 C7
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      SI     4 C1   C3   C4   C5
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HA     1 CA
CONECT      HZ     1 NZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    9VF             42
HETNAM     9VF (2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hex
HETNAM   2 9VF anoic acid
FORMUL      9VF    C11 H24 N2 O4 Si1

RESIDUE   9VG     56
CONECT      CAA    4 OAU  H1   H2   H3
CONECT      OAU    2 CAA  CAW
CONECT      CAW    3 OAU  OAC  CAN
CONECT      OAC    1 CAW
CONECT      CAN    3 CAW  CAX  H4
CONECT      CAX    3 CAN  CAB  CBJ
CONECT      CAB    4 CAX  H5   H6   H7
CONECT      CBJ    4 CAX  OAV  CBK  CBI
CONECT      OAV    2 CBJ  CBK
CONECT      CBK    4 CBJ  OAV  CAZ  CBH
CONECT      CAZ    3 CBK  CAS  CBA
CONECT      CAS    3 CAZ  CAY  H8
CONECT      CAY    3 CAS  OAF  CBF
CONECT      OAF    2 CAY  H9
CONECT      CBF    3 CAY  CBB  CBG
CONECT      CBB    3 CBF  OAD  CBD
CONECT      OAD    1 CBB
CONECT      CBD    3 CBB  CAQ  CBE
CONECT      CAQ    3 CBD  CAO  H10
CONECT      CAO    3 CAQ  CAP  H11
CONECT      CAP    3 CAO  CAR  H12
CONECT      CAR    3 CAP  CBE  H13
CONECT      CBE    3 CBD  CAR  CBC
CONECT      CBC    3 CBE  OAE  CBG
CONECT      OAE    1 CBC
CONECT      CBG    3 CBF  CBC  CBA
CONECT      CBA    3 CAZ  CBG  NAT
CONECT      NAT    3 CBA  CBI  H14
CONECT      CBI    4 CBJ  NAT  CAK  H15
CONECT      CAK    2 CBI  CAI
CONECT      CAI    2 CAK  CAM
CONECT      CAM    3 CAI  CAL  H16
CONECT      CAL    3 CAM  CAH  H18
CONECT      CAH    2 CAL  CAJ
CONECT      CAJ    2 CAH  CBH
CONECT      CBH    4 CBK  CAJ  OAG  H20
CONECT      OAG    2 CBH  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAS
CONECT      H9     1 OAF
CONECT      H10    1 CAQ
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H14    1 NAT
CONECT      H15    1 CBI
CONECT      H16    1 CAM
CONECT      H18    1 CAL
CONECT      H20    1 CBH
CONECT      H21    1 OAG
END   
HET    9VG             56
HETNAM     9VG methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,
HETNAM   2 9VG 9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]
HETNAM   3 9VG diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoa
HETNAM   4 9VG te
FORMUL      9VG    C29 H19 N1 O7

RESIDUE   9VH     26
CONECT      O1     2 S1   H14
CONECT      S1     4 O1   O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C1     4 S1   C2   H1   H2
CONECT      C2     4 C1   C3   C6   H3
CONECT      C3     4 C2   N1   H4   H5
CONECT      N1     3 C3   C4   H6
CONECT      C4     4 N1   C5   H8   H9
CONECT      C5     4 C4   O4   C6   H10
CONECT      O4     2 C5   H11
CONECT      C6     4 C2   C5   O5   H12
CONECT      O5     2 C6   H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 O4
CONECT      H12    1 C6
CONECT      H13    1 O5
CONECT      H14    1 O1
END   
HET    9VH             26
HETNAM     9VH [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]me
HETNAM   2 9VH thanesulfonic acid
FORMUL      9VH    C6 H13 N1 O5 S1

RESIDUE   9VI     81
CONECT      C10    3 C04  C11  C54
CONECT      C13    3 C11  C14  H1
CONECT      C15    3 C14  C54  N16
CONECT      C17    3 C19  N16  O18
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  N23  H4
CONECT      C24    3 C19  N23  N25
CONECT      C26    3 C27  N16  N25
CONECT      C28    4 C27  C29  H5   H6
CONECT      C01    4 N02  H7   H8   H9
CONECT      C04    3 C10  N03  N05
CONECT      C07    4 S06  H10  H11  H12
CONECT      C11    3 C10  C13 CL12
CONECT      C14    3 C13  C15  H13
CONECT      C19    3 C17  C20  C24
CONECT      C27    4 C26  C28  N37  H14
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  C33  F32
CONECT      C33    3 C31  C34  H16
CONECT      C34    3 C33  C36  F35
CONECT      C36    3 C29  C34  H17
CONECT      C38    3 C40  N37  O39
CONECT      C40    4 C38  N41  H18  H19
CONECT      C43    3 C44  C50  N42
CONECT      C44    3 C43  C45  C49
CONECT      C45    3 C44  C46  N41
CONECT      C46    4 C45  C47  H20  H21
CONECT      C47    4 C46  C48  H22  H23
CONECT      C48    3 C47  C49  H24
CONECT      C49    3 C44  C48  H25
CONECT      C50    4 C43  F51  F52  F53
CONECT      C54    3 C10  C15  N02
CONECT      F32    1 C31
CONECT      F35    1 C34
CONECT      F51    1 C50
CONECT      F52    1 C50
CONECT      F53    1 C50
CONECT      N02    3 C01  C54  N03
CONECT      N03    2 C04  N02
CONECT      N05    3 C04  S06  H26
CONECT      N16    3 C15  C17  C26
CONECT      N23    2 C22  C24
CONECT      N25    2 C24  C26
CONECT      N37    3 C27  C38  H27
CONECT      N41    3 C40  C45  N42
CONECT      N42    2 C43  N41
CONECT      O08    1 S06
CONECT      O09    1 S06
CONECT      O18    1 C17
CONECT      O39    1 C38
CONECT      S06    4 C07  N05  O08  O09
CONECT     CL12    1 C11
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C14
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C33
CONECT      H17    1 C36
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C47
CONECT      H23    1 C47
CONECT      H24    1 C48
CONECT      H25    1 C49
CONECT      H26    1 N05
CONECT      H27    1 N37
END   
HET    9VI             81
HETNAM     9VI N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-met
HETNAM   2 9VI hyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyri
HETNAM   3 9VI midin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluor
HETNAM   4 9VI omethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide
FORMUL      9VI    C34 H27 Cl F5 N9 O4 S

RESIDUE   9VK     60
CONECT      O4     2 C3   H1
CONECT      C3     3 O4   O5   C1
CONECT      O5     1 C3
CONECT      C1     4 C3   O2   C22  H2
CONECT      O2     2 C1   C6
CONECT      C6     4 O2   C9   C8   C7
CONECT      C9     4 C6   H3   H4   H5
CONECT      C8     4 C6   H6   H7   H8
CONECT      C7     4 C6   H9   H10  H11
CONECT      C22    3 C1   C23  C20
CONECT      C23    3 C22  C26  C21
CONECT      C26    3 C23  C25  C27
CONECT      C25    4 C26  C24  H12  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C29    4 C28  C54  C53  C24
CONECT      C54    4 C29  H17  H18  H19
CONECT      C53    4 C29  H20  H21  H22
CONECT      C24    4 C25  C29  H23  H24
CONECT      C21    3 C23  S43  C35
CONECT      S43    2 C21  C20
CONECT      C20    3 C22  S43  C34
CONECT      C34    4 C20  H25  H26  H27
CONECT      C35    3 C21  C39  N36
CONECT      C39    3 C35  C38  H28
CONECT      C38    3 C39  C37  H29
CONECT      C37    3 C38  C40  H30
CONECT      C40    3 C37  N36  H31
CONECT      N36    2 C35  C40
CONECT      H1     1 O4
CONECT      H2     1 C1
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C54
CONECT      H18    1 C54
CONECT      H19    1 C54
CONECT      H20    1 C53
CONECT      H21    1 C53
CONECT      H22    1 C53
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C39
CONECT      H29    1 C38
CONECT      H30    1 C37
CONECT      H31    1 C40
END   
HET    9VK             60
HETNAM     9VK (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-p
HETNAM   2 9VK yridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]
HETNAM   3 9VK ethanoic acid
FORMUL      9VK    C24 H31 N1 O3 S1

RESIDUE   9VL     40
CONECT      C15    3 C21  C14  C16
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C15  C20  H21
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      C11    3 NZ   O12  O13
CONECT      C14    4 C15  O13  H12  H13
CONECT      C16    3 C15  C18  BR
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N      3 CA   H    H2
CONECT      NZ     3 CE   C11  HZ
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      BR     1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    9VL             40
HETNAM     9VL (2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]he
HETNAM   2 9VL xanoic acid
FORMUL      9VL    C14 H19 Br1 N2 O4

RESIDUE   9VN     60
CONECT      C6     4 C7   C8   C9   O2
CONECT      C7     4 C6   H1   H2   H3
CONECT      C8     4 C6   H4   H5   H6
CONECT      C9     4 C6   H7   H8   H9
CONECT      C3     3 C1   O4   O5
CONECT      C1     4 C3   O2   C22  H10
CONECT      O4     1 C3
CONECT      O5     2 C3   H11
CONECT      O2     2 C6   C1
CONECT      C22    3 C1   C23  C20
CONECT      C23    3 C22  C27  C21
CONECT      C27    3 C23  C26  C28
CONECT      C26    4 C27  C25  H12  H13
CONECT      C28    3 C27  C29  H14
CONECT      C29    4 C28  C30  H15  H16
CONECT      C30    4 C29  C51  C25  C24
CONECT      C51    4 C30  H17  H18  H19
CONECT      C25    4 C26  C30  H20  H21
CONECT      C24    4 C30  H22  H23  H24
CONECT      C21    3 C23  S35  C38
CONECT      S35    2 C21  C20
CONECT      C20    3 C22  S35  C36
CONECT      C36    4 C20  H25  H26  H27
CONECT      C38    3 C21  C42  C39
CONECT      C42    3 C38  C41  H28
CONECT      C41    3 C42  N52  H29
CONECT      N52    2 C41  C40
CONECT      C40    3 N52  C39  H30
CONECT      C39    3 C38  C40  H31
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C1
CONECT      H11    1 O5
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C51
CONECT      H18    1 C51
CONECT      H19    1 C51
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C42
CONECT      H29    1 C41
CONECT      H30    1 C40
CONECT      H31    1 C39
END   
HET    9VN             60
HETNAM     9VN (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-p
HETNAM   2 9VN yridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]
HETNAM   3 9VN ethanoic acid
FORMUL      9VN    C24 H31 N1 O3 S1

RESIDUE   9VO     26
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   N6   H2
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   N7
CONECT      C8     4 C9   N7   H5   H6
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C9   H10
CONECT      N6     2 C2   C5
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C14  C10
CONECT      N7     3 C5   C8   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C10
CONECT      H12    1 N7
END   
HET    9VO             26
HETNAM     9VO N-(phenylmethyl)pyridin-2-amine
FORMUL      9VO    C12 H12 N2

RESIDUE   9VP     38
CONECT      O1B    2 C1   H1
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      C4     4 C3   C5   H4   H5
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H9   H10
CONECT      O9     2 C9   H11
CONECT      O7     2 C7   H12
CONECT      C5     4 C4   C6   N5   H13
CONECT      N5     3 C5   C10  H14
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H15  H16  H17
CONECT      O8     2 C8   H18
CONECT      H1     1 O1B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O9
CONECT      H12    1 O7
CONECT      H13    1 C5
CONECT      H14    1 N5
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 O8
END   
HET    9VP             38
HETSYN     9VP 5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-e
HETSYN   2 9VP rythro-L-gluco-nononic acid
HETNAM     9VP 5-acetamido-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-eryth
HETNAM   2 9VP ro-L-gluco-nononic acid
FORMUL      9VP    C11 H18 F1 N1 O7

RESIDUE   9VQ     26
CONECT      C10    3 C09  C11  H23
CONECT      N12    2 N08  C11
CONECT      C13    3 C06  C14  H25
CONECT      O01    2 C02  H15
CONECT      C02    4 O01  C03  H16  H17
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  C05  H18
CONECT      C05    3 C04  C06  H19
CONECT      C06    3 C13  C05  C07
CONECT      C07    4 C06  N08  H20  H21
CONECT      N08    3 N12  C07  C09
CONECT      C09    3 C10  N08  H22
CONECT      C11    3 C10  N12  H24
CONECT      C14    3 C13  C03  H26
CONECT      H23    1 C10
CONECT      H25    1 C13
CONECT      H15    1 O01
CONECT      H16    1 C02
CONECT      H17    1 C02
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H22    1 C09
CONECT      H24    1 C11
CONECT      H26    1 C14
END   
HET    9VQ             26
HETNAM     9VQ [4-(pyrazol-1-ylmethyl)phenyl]methanol
FORMUL      9VQ    C11 H12 N2 O1

RESIDUE   9VR     46
CONECT      C10    3 C9   C11  H1
CONECT      CE     4 NZ   CD   HE2  HE3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CA     4 CB   N    C    HA
CONECT      C26    3 C11  C27  H7
CONECT      N1     2 N2   C3
CONECT      N2     2 N1   C3
CONECT      C3     4 N1   N2   C4   C8
CONECT      C4     4 C3   F5   F6   F7
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      F7     1 C4
CONECT      C8     3 C3   C9   C27
CONECT      C9     3 C10  C8   H10
CONECT      C11    3 C10  C26  C12
CONECT      C12    4 C11  O13  H11  H12
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  O15  NZ
CONECT      O15    1 C14
CONECT      NZ     3 CE   C14  HZ
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C27    3 C26  C8   H22
CONECT      H1     1 C10
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H7     1 C26
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      HZ     1 NZ
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      H22    1 C27
END   
HET    9VR             46
HETNAM     9VR (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3
HETNAM   2 9VR -yl]phenyl]methoxycarbonylamino]hexanoic acid
FORMUL      9VR    C16 H19 F3 N4 O4

RESIDUE   9VS     91
CONECT      O01    2 C02 H011
CONECT      C02    4 O01  C03  C05 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C07 H042 H041
CONECT      C05    4 C02  C06 H052 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C04  C06  N08 H071
CONECT      N08    3 C07  C09 H081
CONECT      C09    3 N08  C10  N48
CONECT      C10    3 C09  C11  C25
CONECT      C11    3 C10  C12  C24
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15  C23
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17  C22
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  N19 H182 H181
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 N19 H201 H203 H202
CONECT      C21    4 N19  C22 H212 H211
CONECT      C22    4 N16  C21 H221 H222
CONECT      C23    3 C14  C24 H231
CONECT      C24    3 C11  C23 H241
CONECT      C25    3 C10  N26 H251
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  N48
CONECT      N28    3 C27  C29  H3
CONECT      C29    3 N28  C30  C47
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33  C46
CONECT      C33    2 C32  C34
CONECT      C34    2 C33  C35
CONECT      C35    3 C34  N36  C45
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40  C45
CONECT      C40    4 C39  O41  O44 H401
CONECT      O41    2 C40  C42
CONECT      C42    4 O41  C43 H422 H421
CONECT      C43    4 C42  O44 H432 H431
CONECT      O44    2 C40  C43
CONECT      C45    3 C35  C39 H451
CONECT      C46    3 C32  C47 H461
CONECT      C47    3 C29  C46 H471
CONECT      N48    2 C09  C27
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H081    1 N08
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT      H3     1 N28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H401    1 C40
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H451    1 C45
CONECT     H461    1 C46
CONECT     H471    1 C47
END   
HET    9VS             91
HETNAM     9VS cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethyn
HETNAM   2 9VS yl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]p
HETNAM   3 9VS henyl}pyrimidin-4-yl)amino]cyclohexan-1-ol
FORMUL      9VS    C38 H43 N7 O3

RESIDUE   9VT     31
CONECT      C10    3 N08  N11  S31
CONECT      N12    2 C13  N11
CONECT      C13    3 N12  C14  S31
CONECT      C20    4 C19  H21  H22  H23
CONECT      C24    3 C26  C19  H25
CONECT      C26    3 C24  N17  C27
CONECT      C01    4 C05  H02  H03  H04
CONECT      C05    4 C01  N08  H06  H07
CONECT      N08    3 C10  C05  H09
CONECT      N11    2 C10  N12
CONECT      C14    4 C13  N17  H16  H15
CONECT      N17    3 C26  C14  N18
CONECT      N18    2 N17  C19
CONECT      C19    3 C20  C24  N18
CONECT      C27    4 C26  H29  H30  H28
CONECT      S31    2 C10  C13
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H25    1 C24
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H04    1 C01
CONECT      H06    1 C05
CONECT      H07    1 C05
CONECT      H09    1 N08
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H28    1 C27
END   
HET    9VT             31
HETNAM     9VT 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-t
HETNAM   2 9VT hiadiazol-2-amine
FORMUL      9VT    C10 H15 N5 S1

RESIDUE   9VU     39
CONECT      OAN    1 CAH
CONECT      CAH    3 OAN  NAG  CAI
CONECT      NAG    3 CAH  CAC  HAG
CONECT      CAC    3 NAG  CAB  CAD
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAJ  CAE
CONECT      CAJ    4 CAF HAJ1 HAJ2 HAJ3
CONECT      CAE    3 CAF  BRA  CAD
CONECT      BRA    1 CAE
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAI    4 CAH  CAD  OAL  CAM
CONECT      OAL    2 CAI  HAL
CONECT      CAM    4 CAI  CAO HAM1 HAM2
CONECT      CAO    3 CAM  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    3 CAO  CAV  CAR
CONECT      CAV    3 CAQ  CAU  HAV
CONECT      CAU    3 CAV  OAY  CAT
CONECT      OAY    2 CAU  CAX
CONECT      CAX    4 OAY  OAW HAX1 HAX2
CONECT      OAW    2 CAX  CAT
CONECT      CAT    3 CAU  OAW  CAS
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      HAG    1 NAG
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAL    1 OAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAS    1 CAS
END   
HET    9VU             39
HETNAM     9VU (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]
HETNAM   2 9VU -4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one
FORMUL      9VU    C18 H14 Br1 N1 O5

RESIDUE   9VW     36
CONECT      C13    3 C11  N15  H1
CONECT      C20    4 C22  N18  C34  H2
CONECT      C22    4 C20  C25  H3   H4
CONECT      C28    4 C25  C31  H5   H6
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N18
CONECT      N03    3 C02  C05  H7
CONECT      C05    4 N03  C08  H8   H9
CONECT      C08    3 C05  C09  C16
CONECT      C09    3 C08  C11  H10
CONECT      C11    3 C13  C09  H11
CONECT      N15    2 C13  C16
CONECT      C16    3 C08  N15  H12
CONECT      N18    3 C20  C02  H13
CONECT      C25    4 C22  C28  H14  H15
CONECT      C31    4 C28  C34  H16  H17
CONECT      C34    4 C20  C31  H18  H19
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 N03
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C16
CONECT      H13    1 N18
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C34
CONECT      H19    1 C34
END   
HET    9VW             36
HETNAM     9VW 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
FORMUL      9VW    C13 H19 N3 O1

RESIDUE   9VY     68
CONECT      N1     2 C10  C11
CONECT      N3     3 C30  C31  H20
CONECT      C4     3 C5   C3   H
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N    C9
CONECT      C7     4 S    H2   H1   H3
CONECT      C8     4 N    H5   H6   H4
CONECT      C10    3 N1   C5   C23
CONECT      C13    3 N2   C19  C14
CONECT      C15    3 C14  C12  H8
CONECT      C17    3 C18  C16  H9
CONECT      C20    4 O3   N2   H12  H13
CONECT      C21    3 C22  C11  O3
CONECT      C22    3 C21  C23  H14
CONECT      C24    3 C1   C29  C25
CONECT      C26    3 C27  C25  H17
CONECT      C28    3 C29  C27  H18
CONECT      O4     1 C30
CONECT      C30    3 N3   O4   C
CONECT      C31    4 N3   H22  H21  H23
CONECT      C      3 C30  C3   C1
CONECT      C3     3 C4   C    C2
CONECT      N      3 C6   C8   S
CONECT      S      4 C7   N    O2   O1
CONECT      O2     1 S
CONECT      O1     1 S
CONECT      C9     3 C6   C2   H7
CONECT      C2     3 C3   C9   O
CONECT      O      2 C2   C1
CONECT      C1     3 C24  C    O
CONECT      C29    3 C24  C28  H19
CONECT      C27    3 C26  C28  F1
CONECT      F1     1 C27
CONECT      C25    3 C24  C26  H16
CONECT      C23    3 C10  C22  H15
CONECT      C11    3 N1   C21  C12
CONECT      O3     2 C20  C21
CONECT      N2     3 C13  C20  C12
CONECT      C19    3 C13  C18  H11
CONECT      C18    3 C17  C19  H10
CONECT      C16    3 C17  F    C14
CONECT      F      1 C16
CONECT      C14    3 C13  C15  C16
CONECT      C12    3 C15  C11  N2
CONECT      H20    1 N3
CONECT      H      1 C4
CONECT      H2     1 C7
CONECT      H1     1 C7
CONECT      H3     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H4     1 C8
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C28
CONECT      H22    1 C31
CONECT      H21    1 C31
CONECT      H23    1 C31
CONECT      H7     1 C9
CONECT      H19    1 C29
CONECT      H16    1 C25
CONECT      H15    1 C23
CONECT      H11    1 C19
CONECT      H10    1 C18
END   
HET    9VY             68
HETNAM     9VY 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,
HETNAM   2 9VY 3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsu
HETNAM   3 9VY lfonyl)amino]-1-benzofuran-3-carboxamide
FORMUL      9VY    C32 H24 F2 N4 O5 S1

RESIDUE   9VZ     30
CONECT      C15    4 C06  C14  H30  H29
CONECT      C01    4 C02  H18  H17  H16
CONECT      C02    4 C01  O03  H20  H19
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C15  C04  C07  H21
CONECT      C07    4 C06  C08  H22  H23
CONECT      C08    4 C07  C09  H24  H25
CONECT      C09    3 C08  N10  C14
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  S13
CONECT      C12    4 C11  H28  H27  H26
CONECT      S13    2 C11  C14
CONECT      C14    3 C15  C09  S13
CONECT      H30    1 C15
CONECT      H29    1 C15
CONECT      H18    1 C01
CONECT      H17    1 C01
CONECT      H16    1 C01
CONECT      H20    1 C02
CONECT      H19    1 C02
CONECT      H21    1 C06
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C08
CONECT      H25    1 C08
CONECT      H28    1 C12
CONECT      H27    1 C12
CONECT      H26    1 C12
END   
HET    9VZ             30
HETNAM     9VZ ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothia
HETNAM   2 9VZ zole-6-carboxylate
FORMUL      9VZ    C11 H15 N1 O2 S1

RESIDUE   9W1     51
CONECT      N1     2 C10  O2
CONECT      N3     2 C13  O2
CONECT      C4     3 C7   C9   H1
CONECT      C5     3 C8   C11  H2
CONECT      C6     3 C8   C12  H3
CONECT      C7     3 C4   C2   N6
CONECT      C8     3 C5   C6   N6
CONECT      C10    3 N1   C13  C14
CONECT      C13    3 N3   C10  N5
CONECT      C15    4 C16  C18  H4   H5
CONECT      C17    4 C18  N4   H6   H7
CONECT      C20    4 O3   H8   H9   H10
CONECT      C1     3 C2   C3   H11
CONECT      C2     3 C7   C1   H12
CONECT      C3     3 C1   C9   H13
CONECT      C9     3 C4   C3   O3
CONECT      C11    3 C5   C18  N2
CONECT      C12    3 C6   C19  N2
CONECT      C14    3 C10  N4   O1
CONECT      C16    4 C15  N4   H14  H15
CONECT      C18    4 C15  C17  C11  H16
CONECT      C19    4 C12  H17  H18  H19
CONECT      N2     2 C11  C12
CONECT      N4     3 C17  C14  C16
CONECT      N5     3 C13  H20  H21
CONECT      N6     3 C7   C8   H22
CONECT      O1     1 C14
CONECT      O2     2 N1   N3
CONECT      O3     2 C20  C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 N5
CONECT      H21    1 N5
CONECT      H22    1 N6
END   
HET    9W1             51
HETNAM     9W1 (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphe
HETNAM   2 9W1 nyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methano
HETNAM   3 9W1 ne
FORMUL      9W1    C20 H22 N6 O3

RESIDUE   9W2     32
CONECT      C10    4 C05  C09  H1   H2
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  H3
CONECT      C15    3 C14  N16  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  H8
CONECT      C05    4 C10  N04  C06  H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  N08  H12  H13
CONECT      N08    3 C07  C09  C11
CONECT      C09    4 C10  N08  H14  H15
CONECT      C11    3 N12  N08  N16
CONECT      C14    3 C13  C15  H16
CONECT      N16    2 C15  C11
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 N04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C14
END   
HET    9W2             32
HETNAM     9W2 ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
FORMUL      9W2    C11 H16 N4 O1

RESIDUE   9W3     68
CONECT      C1     3 C5   C6   C7
CONECT      C2     3 C3   C20  C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C1   C4   N2
CONECT      C10    3 N2   N01  N3
CONECT      C11    3 N1   N3   N4
CONECT      C15    3 C16  C14  N4
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C12  H3
CONECT      C18    2 C12  N5
CONECT      C19    3 C20  C21  H4
CONECT      C20    3 C2   C19  H5
CONECT      C23    4 C24  C22  H6   H7
CONECT      C24    4 C23  N7   H8   H9
CONECT      C25    4 C26  N7   H10  H11
CONECT      C26    4 C25  O2   H12  H13
CONECT      O1     2 C9   C22
CONECT      O2     2 C26  C27
CONECT      C6     4 C1   H14  H15  H16
CONECT      C7     3 C1   C2   H17
CONECT      C8     4 C4   H18  H19  H20
CONECT      C9     3 O1   N1   N01
CONECT      C13    3 C14  C12  H21
CONECT      C14    3 C15  C13  H22
CONECT      C21    2 C19  N6
CONECT      C22    4 C23  O1   H23  H24
CONECT      C12    3 C17  C18  C13
CONECT      N1     2 C11  C9
CONECT      N2     3 C5   C10  H25
CONECT      N01    2 C10  C9
CONECT      N3     2 C10  C11
CONECT      N4     3 C11  C15  H26
CONECT      N5     1 C18
CONECT      N6     1 C21
CONECT      N7     3 C24  C25  C28
CONECT      C27    4 O2   C28  H28  H29
CONECT      C28    4 N7   C27  H30  H31
CONECT      H1     1 C3
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 N2
CONECT      H26    1 N4
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
END   
HET    9W3             68
HETNAM     9W3 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3
HETNAM   2 9W3 -(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benz
HETNAM   3 9W3 onitrile
FORMUL      9W3    C28 H30 N8 O2

RESIDUE   9W4     51
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   C5   C12
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   N8   C11
CONECT      C15    4 C14  O16  H4   H5
CONECT      C17    4 O16  C18  H6   H7
CONECT      C20    3 C21  C19  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  C31
CONECT      O1     1 C2
CONECT      C2     3 N3   O1   C19
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   S10  N13
CONECT      S10    2 C9   C11
CONECT      C11    3 C7   S10  C12
CONECT      C12    3 C4   C11  H10
CONECT      N13    3 C9   C14  C18
CONECT      C14    4 C15  N13  H11  H12
CONECT      O16    2 C15  C17
CONECT      C18    4 C17  N13  H13  H14
CONECT      C19    3 C20  C2   C32
CONECT      C23    4 C22  N24  H15  H16
CONECT      N24    3 C23  C25  C29
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C25  N28  H17
CONECT      N28    2 C27  C29
CONECT      C29    3 N24  N28  O30
CONECT      O30    1 C29
CONECT      C31    3 C22  C32  H18
CONECT      C32    3 C19  C31  H19
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C31
CONECT      H19    1 C32
END   
HET    9W4             51
HETNAM     9W4 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2
HETNAM   2 9W4 -(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide
FORMUL      9W4    C22 H19 N5 O4 S1

RESIDUE   9W5     27
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  N14
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 C04  H7   H8
CONECT      N06    3 C04  C07  N14
CONECT      C07    4 N06  C08  H9   H10
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      N14    2 C02  N06
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C03
CONECT      H7     1 N05
CONECT      H8     1 N05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C12
END   
HET    9W5             27
HETNAM     9W5 5-methyl-2-(phenylmethyl)pyrazol-3-amine
FORMUL      9W5    C11 H13 N3

RESIDUE   9W6     37
CONECT      N      3 C2   C3   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      O      2 C1   C2
CONECT      C1     4 C    O    H5   H6
CONECT      C10    3 C11  C14  S1
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  N2   H8
CONECT      C13    3 C14  N2   H9
CONECT      C14    3 C10  C13  N3
CONECT      C2     3 N    O    O1
CONECT      C3     3 N    C4   O2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C5   S    H11
CONECT      C7     3 C4   N1   S
CONECT      C8     3 C9   N1   O3
CONECT      C9     3 C8   N3   S1
CONECT      N1     3 C7   C8   H12
CONECT      N2     2 C12  C13
CONECT      N3     2 C14  C9
CONECT      O1     1 C2
CONECT      O2     1 C3
CONECT      O3     1 C8
CONECT      S      2 C6   C7
CONECT      S1     2 C10  C9
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 N1
END   
HET    9W6             37
HETNAM     9W6 ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amin
HETNAM   2 9W6 o]thiophene-3-carbonyl}carbamate
FORMUL      9W6    C15 H12 N4 O4 S2

RESIDUE   9W7     32
CONECT      C      4 C1   H    HA   HB
CONECT      F      1 C13
CONECT      N      3 O2   O3   C9
CONECT      O      2 C4   HO
CONECT      CL     1 C11
CONECT      C1     4 C    C2   H1   H1A
CONECT      O1     2 C5   C6
CONECT      C2     3 C1   C3   C13
CONECT      O2     1 N
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 N
CONECT      C4     3 O    C3   C5
CONECT      C5     3 O1   C4   C12
CONECT      C6     3 O1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N    C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL   C6   C10
CONECT      C12    3 C5   C13  H12
CONECT      C13    3 F    C2   C12
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    9W7             32
HETNAM     9W7 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
FORMUL      9W7    C14 H11 Cl1 F1 N1 O4

RESIDUE   9W8     41
CONECT      C13    3 N10  N14  N18
CONECT      C15    3 N14  C16  H1
CONECT      C17    3 C16  N18  H2
CONECT      C20    4 C19  H3   H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  C03  N21
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C19
CONECT      C07    4 C06  C08  C12  H11
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    4 C08  N10  H14  H15
CONECT      N10    3 C13  C09  C11
CONECT      C11    4 N10  C12  H16  H17
CONECT      C12    4 C07  C11  H18  H19
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C17  H20
CONECT      N18    2 C13  C17
CONECT      C19    3 C20  C06  N21
CONECT      N21    3 C02  C19  H10
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H10    1 N21
END   
HET    9W8             41
HETNAM     9W8 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-p
HETNAM   2 9W8 yridin-4-one
FORMUL      9W8    C16 H20 N4 O1

RESIDUE   9W9     14
CONECT      C2     3 C3   C6   C1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    H4
CONECT      C6     2 C2   N
CONECT      N      1 C6
CONECT      C      3 C5   O    C1
CONECT      O      2 C    H
CONECT      C1     3 C2   C    H1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H      1 O
CONECT      H1     1 C1
END   
HET    9W9             14
HETSYN     9W9 Darunavir; TMC114; UIC-94017
HETNAM     9W9 3-oxidanylbenzenecarbonitrile
FORMUL      9W9    C7 H5 N O

RESIDUE   9WA     67
CONECT      C4     3 C3   C5   H4
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C26    3 C27  C25  H26
CONECT      C3     3 C4   C2   H3
CONECT      C15    3 C16  C14  H15
CONECT      C13    3 C12  C14  H13
CONECT      C27    3 C26  C28  H27
CONECT      C18    3 C19  C17  H18
CONECT      C6     3 C7   C5   H6
CONECT      C19    3 C18  N2   H19
CONECT      C29    3 C25  N5   H29
CONECT      C22    3 C21  N3   H22
CONECT      C17    3 C18  N1   H17
CONECT      C23    3 N3   N4   H23
CONECT      C7     3 C6   C2   C8
CONECT      C11    3 C16  C12  C10
CONECT      C5     3 C4   C6   C20
CONECT      C25    3 C26  C29  C20
CONECT      C9     3 C8   C1   C10
CONECT      C2     3 C3   C7   N
CONECT      C14    3 C15  C13  N1
CONECT      C8     3 C7   C9   CL
CONECT      C28    3 C27  C30  N5
CONECT      C21    3 C22  C20  N4
CONECT      C1     3 C9   N    O
CONECT      C24    4 N4  H242 H241 H243
CONECT      C      4 O    H'1  H'2  H'3
CONECT      C10    4 C11  C9  H103 H102
CONECT      C20    4 C5   C25  C21  O1
CONECT      C30    4 C28  F2   F    F1
CONECT      N3     2 C22  C23
CONECT      N5     2 C29  C28
CONECT      N2     2 C19  N1
CONECT      N      2 C2   C1
CONECT      N1     3 C17  C14  N2
CONECT      N4     3 C23  C21  C24
CONECT      O1     2 C20  H1
CONECT      O      2 C1   C
CONECT      F2     1 C30
CONECT      F      1 C30
CONECT      F1     1 C30
CONECT      CL     1 C8
CONECT      H4     1 C4
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H26    1 C26
CONECT      H3     1 C3
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H27    1 C27
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H29    1 C29
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H243    1 C24
CONECT      H'1    1 C
CONECT      H'2    1 C
CONECT      H'3    1 C
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT      H1     1 O1
END   
HET    9WA             67
HETNAM     9WA (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]m
HETNAM   2 9WA ethyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trif
HETNAM   3 9WA luoromethyl)pyridin-3-yl]methanol
FORMUL      9WA    C31 H24 Cl1 F3 N6 O2

RESIDUE   9WB     28
CONECT      C10    3 C08  C11  C18
CONECT      C21    3 C19  C23  H22
CONECT      C01    4 C05  H02  H03  H04
CONECT      C05    3 C01  C06  N16
CONECT      C06    3 C05  C08  H07
CONECT      C08    3 C10  C06  O09
CONECT      O09    1 C08
CONECT      C11    3 C10  C12  N16
CONECT      C12    4 C11  H13  H14  H15
CONECT      N16    3 C05  C11  H17
CONECT      C18    3 C10  C19  C27
CONECT      C19    3 C21  C18  H20
CONECT      C23    3 C21  C25  H24
CONECT      C25    3 C23  C27  H26
CONECT      C27    3 C18  C25  H28
CONECT      H22    1 C21
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H04    1 C01
CONECT      H07    1 C06
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H17    1 N16
CONECT      H20    1 C19
CONECT      H24    1 C23
CONECT      H26    1 C25
CONECT      H28    1 C27
END   
HET    9WB             28
HETNAM     9WB 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
FORMUL      9WB    C13 H13 N1 O1

RESIDUE   9WC     47
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  N17
CONECT      C15    3 C10  C14  H1
CONECT      C22    4 N17  H2   H3   H4
CONECT      C24    3 C25  C29  N18
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C27  C29  H6
CONECT      C1     4 C2   C6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C10  C5   O23
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C14  N18  O20
CONECT      C19    3 N17  N18  O21
CONECT      C25    3 C24  C26  H15
CONECT      C27    3 C26  C28  H16
CONECT      C29    3 C24  C28  H17
CONECT      N17    3 C13  C22  C19
CONECT      N18    3 C24  C16  C19
CONECT      O7     2 C6   H18
CONECT      O8     1 C4
CONECT      O20    1 C16
CONECT      O21    1 C19
CONECT      O23    1 C9
CONECT      H1     1 C15
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 O7
END   
HET    9WC             47
HETNAM     9WC 1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)
HETNAM   2 9WC carbonyl-3-phenyl-quinazoline-2,4-dione
FORMUL      9WC    C22 H18 N2 O5

RESIDUE   9WD     75
CONECT      C10    3 C11  C02  C09
CONECT      C11    4 C10  C12  H1   H2
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  N02
CONECT      C16    3 C15  C17  H5
CONECT      C19    3 C20  C18  H6
CONECT      C20    3 C19  N03  H7
CONECT      C21    4 C22  C06  O02  C26
CONECT      C22    3 C21  C23  N05
CONECT      C24    3 N04  N05  H8
CONECT      C27    4 C26  C28  H9   H10
CONECT      C30    4 C26  C29  H11  H12
CONECT      C31    3 N    C    O
CONECT      C01    4 O01  H13  H14  H15
CONECT      O01    2 C01  C02
CONECT      C02    3 C10  O01  N01
CONECT      N01    2 C02  C03
CONECT      C03    3 N01  C04  C08
CONECT      C04    3 C03  C05  H16
CONECT      C05    3 C04  C06  H17
CONECT      C06    3 C21  C05  C07
CONECT      C07    3 C06  C08  H18
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C10  C08  CL
CONECT      CL     1 C09
CONECT      C17    3 C12  C16  H19
CONECT      N02    3 C15  C18  N03
CONECT      C18    3 C19  N02  H20
CONECT      N03    2 C20  N02
CONECT      O02    2 C21  H21
CONECT      C23    3 C22  N04  H22
CONECT      N04    2 C24  C23
CONECT      N05    3 C22  C24  C25
CONECT      C25    4 N05  H23  H24  H25
CONECT      C26    4 C21  C27  C30  H26
CONECT      C28    4 C27  N    H27  H28
CONECT      N      3 C31  C28  C29
CONECT      C29    4 C30  N    H29  H30
CONECT      C      4 C31  H31  H32  H33
CONECT      O      1 C31
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C04
CONECT      H17    1 C05
CONECT      H18    1 C07
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 O02
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    9WD             75
HETNAM     9WD 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)ph
HETNAM   2 9WD enyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazo
HETNAM   3 9WD l-5-yl)methyl]piperidin-1-yl}ethan-1-one
FORMUL      9WD    C32 H33 Cl1 N6 O3

RESIDUE   9WE     43
CONECT      C10    3 C05  N09  H30
CONECT      C13    4 C12  C14  H34  H33
CONECT      C17    4 C12  C16  H40  H39
CONECT      C20    3 C21  N19  H41
CONECT      C21    3 C20  C22  H42
CONECT      C22    3 C21  N23  H43
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N11
CONECT      N03    3 C02  C04  H24
CONECT      C04    4 N03  C05  H25  H26
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07  H27
CONECT      C07    3 C06  C08  H28
CONECT      C08    3 C07  N09  H29
CONECT      N09    2 C10  C08
CONECT      N11    3 C02  C12  H31
CONECT      C12    4 C13  C17  N11  H32
CONECT      C14    4 C13  N15  H35  H36
CONECT      N15    3 C14  C16  C18
CONECT      C16    4 C17  N15  H38  H37
CONECT      C18    3 N15  N19  N23
CONECT      N19    2 C20  C18
CONECT      N23    2 C22  C18
CONECT      H30    1 C10
CONECT      H34    1 C13
CONECT      H33    1 C13
CONECT      H40    1 C17
CONECT      H39    1 C17
CONECT      H41    1 C20
CONECT      H42    1 C21
CONECT      H43    1 C22
CONECT      H24    1 N03
CONECT      H25    1 C04
CONECT      H26    1 C04
CONECT      H27    1 C06
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H31    1 N11
CONECT      H32    1 C12
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H38    1 C16
CONECT      H37    1 C16
END   
HET    9WE             43
HETNAM     9WE 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-y
HETNAM   2 9WE l)urea
FORMUL      9WE    C16 H20 N6 O1

RESIDUE   9WG     39
CONECT      C4     3 C3   C5   C14
CONECT      N2     3 C1   C3   N6
CONECT      C7     3 C8   C5   C12
CONECT      C9     3 C8   C10  HC9
CONECT      C20    3 C19  O21  N22
CONECT      C8     3 C7   C9   HC8
CONECT      C18    3 C19  N17  C23
CONECT      C16    3 C15  N17 HC16
CONECT      C19    3 C20  C18  C14
CONECT      C1     4 N2  HC1C HC1A HC1B
CONECT      C3     3 C4   N2   HC3
CONECT      C5     3 C4   C7   N6
CONECT      N6     2 N2   C5
CONECT      C10    3 C9   C11  F13
CONECT      C11    3 C10  C12 HC11
CONECT      C12    3 C7   C11 HC12
CONECT      F13    1 C10
CONECT      C14    3 C4   C19  C15
CONECT      C15    3 C16  C14 HC15
CONECT      N17    2 C18  C16
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C24
CONECT      C23    4 C18  N22 H23A H23B
CONECT      C24    4 N22 H24A H24B H24C
CONECT      HC9    1 C9
CONECT      HC8    1 C8
CONECT     HC16    1 C16
CONECT     HC1C    1 C1
CONECT     HC1A    1 C1
CONECT     HC1B    1 C1
CONECT      HC3    1 C3
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     HC15    1 C15
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     H24C    1 C24
END   
HET    9WG             39
HETNAM     9WG 4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methy
HETNAM   2 9WG l-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
FORMUL      9WG    C18 H15 F1 N4 O1

RESIDUE   9WH     44
CONECT      N12    3 C13  C11  H37
CONECT      C13    3 N12  C14  N26
CONECT      C15    3 C14  N16  H39
CONECT      C17    4 N16  C18  H40  H41
CONECT      C21    3 C22  C19  H42
CONECT      C22    3 C21  C23  H43
CONECT      C24    3 C18  C23  CL1
CONECT      C01    4 C02  H31  H30  H29
CONECT      C02    3 C01  C03  N28
CONECT      C03    3 C02  C04  H32
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 C04  H34  H33
CONECT      N06    3 C04  C07  N28
CONECT      C07    4 N06  C08  H35  H36
CONECT      C08    3 C07  N09  S27
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  C11
CONECT      C11    3 N12  N10  S27
CONECT      C14    3 C13  C15  H38
CONECT      N16    3 C15  C17  N26
CONECT      C18    3 C17  C24  C19
CONECT      C19    3 C21  C18  F20
CONECT      F20    1 C19
CONECT      C23    3 C22  C24  H44
CONECT      CL1    1 C24
CONECT      N26    2 C13  N16
CONECT      S27    2 C08  C11
CONECT      N28    2 C02  N06
CONECT      H37    1 N12
CONECT      H39    1 C15
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 C21
CONECT      H43    1 C22
CONECT      H31    1 C01
CONECT      H30    1 C01
CONECT      H29    1 C01
CONECT      H32    1 C03
CONECT      H34    1 N05
CONECT      H33    1 N05
CONECT      H35    1 C07
CONECT      H36    1 C07
CONECT      H38    1 C14
CONECT      H44    1 C23
END   
HET    9WH             44
HETNAM     9WH 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-
HETNAM   2 9WH chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4
HETNAM   3 9WH -thiadiazol-2-amine
FORMUL      9WH    C17 H16 Cl1 F1 N8 S1

RESIDUE   9WI     46
CONECT      C7     4 C0X  H1   H2   H3
CONECT      C8     4 C0Z  H4   H5   H6
CONECT      C9     3 N2   C03  H7
CONECT      C10    3 C14  C0V  H8
CONECT      C11    3 C14  N0W  H9
CONECT      C12    3 N2   N3   N4
CONECT      C18    3 C13  C17  H10
CONECT      N2     2 C9   C12
CONECT      N1     3 C04  C0Y  H11
CONECT      C03    3 C9   C04  H12
CONECT      C04    3 N1   C03  N3
CONECT      N3     2 C12  C04
CONECT      N4     3 C12  C01  H13
CONECT      C13    3 C18  C02  C19
CONECT      C02    3 C13  C15  H14
CONECT      C15    3 C02  C01  H15
CONECT      C01    3 N4   C15  C17
CONECT      C17    3 C18  C01  H16
CONECT      N5     1 C19
CONECT      C19    2 C13  N5
CONECT      N19    1 C16
CONECT      C16    2 N19  C14
CONECT      C14    3 C10  C11  C16
CONECT      N0W    3 C11  C0X  C0V
CONECT      C0X    3 C7   N0W  C0Y
CONECT      C0V    3 C10  N0W  C0C
CONECT      C0Y    3 N1   C0X  C0Z
CONECT      C0Z    3 C8   C0Y  C0C
CONECT      C0C    3 C0V  C0Z  H17
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C18
CONECT      H11    1 N1
CONECT      H12    1 C03
CONECT      H13    1 N4
CONECT      H14    1 C02
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C0C
END   
HET    9WI             46
HETNAM     9WI (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-di
HETNAM   2 9WI methylindolizine-2-carbonitrile
FORMUL      9WI    C22 H17 N7

RESIDUE   9WJ     29
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C7     3 O7   C8   N4
CONECT      O7     1 C7
CONECT      C8     4 C7   H4A  H5A  H6
CONECT      C6     4 C5   H61  H62  H9
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      N4     3 C4   C7   H14
CONECT      O1     2 C1   HO1
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C8
CONECT      H5A    1 C8
CONECT      H6     1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H14    1 N4
CONECT      HO1    1 O1
END   
HET    9WJ             29
HETSYN     9WJ 4-(acetylamino)-4,6-dideoxy-beta-D-mannopyranose; 4-(ac
HETSYN   2 9WJ etylamino)-4-deoxy-beta-D-rhamnopyranose; 4-acetamido-4
HETSYN   3 9WJ ,6-dideoxy-beta-D-mannose; 4-acetamido-4,6-dideoxy-D-ma
HETSYN   4 9WJ nnose; 4-acetamido-4,6-dideoxy-mannose
HETNAM     9WJ 4-acetamido-4,6-dideoxy-beta-D-mannopyranose
FORMUL      9WJ    C8 H15 N1 O5

RESIDUE   9WK     44
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C17    4 N16  C18  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  F22  C23
CONECT      C24    3 C18  C23  CL2
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  C03  N26
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 C04  H10  H11
CONECT      N06    3 C04  C07  N26
CONECT      C07    4 N06  C08  H12  H13
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H14
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C11  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H16
CONECT      C18    3 C17  C24  C19
CONECT      C19    3 C20  C18  H17
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H18
CONECT      CL2    1 C24
CONECT      N26    2 C02  N06
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 N05
CONECT      H11    1 N05
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 N16
CONECT      H17    1 C19
CONECT      H18    1 C23
END   
HET    9WK             44
HETNAM     9WK 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chl
HETNAM   2 9WK oranyl-4-fluoranyl-phenyl)methyl]benzamide
FORMUL      9WK    C19 H18 Cl1 F1 N4 O1

RESIDUE   9WM     37
CONECT      O1B    2 C1   H1
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     3 C1   C3   O6
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      C4     4 C3   C5   H4   H5
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H9   H10
CONECT      O9     2 C9   H11
CONECT      O7     2 C7   H12
CONECT      C5     4 C4   C6   N5   H13
CONECT      N5     3 C5   C10  H14
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H15  H16  H17
CONECT      O8     2 C8   H18
CONECT      H1     1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O9
CONECT      H12    1 O7
CONECT      H13    1 C5
CONECT      H14    1 N5
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 O8
END   
HET    9WM             37
HETNAM     9WM (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2
HETNAM   2 9WM ~{R})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyr
HETNAM   3 9WM an-1-ium-6-carboxylic acid
FORMUL      9WM    C11 H17 F1 N1 O7 1+

RESIDUE   9WN     34
CONECT      C10    4 C09  O11  H1A  H2A
CONECT      C6     4 C5   O6   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      C09    4 C10  C12  O1   H10
CONECT      C12    3 C09  O13  O14
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C09
CONECT      O11    2 C10  H11
CONECT      O13    2 C12  H12
CONECT      O14    1 C12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1A    1 C10
CONECT      H2A    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H10    1 C09
CONECT      H11    1 O11
CONECT      H12    1 O13
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    9WN             34
HETSYN     9WN (2~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxyme
HETSYN   2 9WN thyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-prop
HETSYN   3 9WN anoic acid; (2R)-2-(alpha-D-glucosyloxy)-3-hydroxypropa
HETSYN   4 9WN noic acid; (2R)-2-(D-glucosyloxy)-3-hydroxypropanoic ac
HETSYN   5 9WN id; (2R)-2-(glucosyloxy)-3-hydroxypropanoic acid
HETNAM     9WN (2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoic a
HETNAM   2 9WN cid
FORMUL      9WN    C9 H16 O9

RESIDUE   9WO     51
CONECT      CAK    3 CAZ  CAX  H1
CONECT      CAZ    3 CAK  CAH  CBA
CONECT      CAH    3 CAZ  CAB  H2
CONECT      CAB    3 CAH  CAC  H3
CONECT      CAC    3 CAB  CAI  H4
CONECT      CAI    3 CAC  CBA  H5
CONECT      CBA    3 CAZ  CAI  NAT
CONECT      NAT    3 CBA  CAX  H6
CONECT      CAX    3 CAK  NAT  CAU
CONECT      CAU    3 CAX  OAA  NAR
CONECT      OAA    1 CAU
CONECT      NAR    3 CAU  CBB  H7
CONECT      CBB    4 NAR  CAO  CAM  H8
CONECT      CAO    4 CBB  NBC  H9   H10
CONECT      CAM    4 CBB  CAL  H11  H12
CONECT      CAL    4 CAM  CAN  H13  H14
CONECT      CAN    4 CAL  NBC  H15  H16
CONECT      NBC    3 CAO  CAN  CAY
CONECT      CAY    3 NBC  CAJ  NAS
CONECT      CAJ    3 CAY  CAW  H17
CONECT      NAS    3 CAY  NAQ  H18
CONECT      NAQ    2 NAS  CAW
CONECT      CAW    3 CAJ  NAQ  CAV
CONECT      CAV    3 CAW  CAF  CAG
CONECT      CAF    3 CAV  CAD  H19
CONECT      CAD    3 CAF  NAP  H20
CONECT      NAP    2 CAD  CAE
CONECT      CAE    3 NAP  CAG  H21
CONECT      CAG    3 CAV  CAE  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAH
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAI
CONECT      H6     1 NAT
CONECT      H7     1 NAR
CONECT      H8     1 CBB
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAJ
CONECT      H18    1 NAS
CONECT      H19    1 CAF
CONECT      H20    1 CAD
CONECT      H21    1 CAE
CONECT      H22    1 CAG
END   
HET    9WO             51
HETNAM     9WO N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3
HETNAM   2 9WO -yl}-1H-indole-2-carboxamide
FORMUL      9WO    C22 H22 N6 O1

RESIDUE   9WP     57
CONECT      C1     3 C2   C9   H11
CONECT      N1     3 C10  C14  H17
CONECT      O1     2 C3   H14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C5   C19  C24
CONECT      O2     2 C6   C9
CONECT      C3     3 O1   C2   C4
CONECT      O3     1 C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     4 N2   C4   H51  H52
CONECT      C6     3 O2   C7   C18
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C1   O2   C8
CONECT      C10    3 N1   O3   C7
CONECT      C11    3 C12  C16  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N1   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C11  F1   F2   F3
CONECT      C18    4 C6   H54  H18  H53
CONECT      C19    4 N2   C20  H19  H55
CONECT      C20    4 C19  C21  H20  H56
CONECT      C21    4 C20  C22  H21  H57
CONECT      C22    4 C21  C23  H58  H22
CONECT      C23    4 C22  C24  H59  H23
CONECT      C24    4 N2   C23  H24  H6A
CONECT      F1     1 C17
CONECT      F2     1 C17
CONECT      F3     1 C17
CONECT      H11    1 C1
CONECT      H17    1 N1
CONECT      H14    1 O1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H54    1 C18
CONECT      H18    1 C18
CONECT      H53    1 C18
CONECT      H19    1 C19
CONECT      H55    1 C19
CONECT      H20    1 C20
CONECT      H56    1 C20
CONECT      H21    1 C21
CONECT      H57    1 C21
CONECT      H58    1 C22
CONECT      H22    1 C22
CONECT      H59    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H6A    1 C24
END   
HET    9WP             57
HETNAM     9WP 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(triflu
HETNAM   2 9WP oromethyl)phenyl]-1-benzofuran-3-carboxamide
FORMUL      9WP    C24 H25 F3 N2 O3

RESIDUE   9WQ     44
CONECT      C2     3 C5   C6   H1
CONECT      C7     3 C11  C4   H2
CONECT      C8     3 C12  CL3  C4
CONECT      C9     3 C13  C5   H3
CONECT      C10    3 C13  C6   H4
CONECT      C11    3 C7   C14  H5
CONECT      C12    3 C8   C14  H6
CONECT      C13    3 C9   C10  O17
CONECT      C14    3 C11  C12  C18
CONECT      O17    2 C13  C22
CONECT      C19    3 C22  C25  H7
CONECT      C20    3 O15  O16  C26
CONECT      C22    3 O17  C19  C27
CONECT      C27    3 C22  C30  H8
CONECT      C30    3 C27  C28  C29
CONECT      CL1    1 C4
CONECT      CL3    1 C8
CONECT      C4     3 C7   C8   CL1
CONECT      C5     3 C2   C9   H9
CONECT      C6     3 C2   C10  H10
CONECT      O15    2 C20  H11
CONECT      O16    1 C20
CONECT      C18    4 C14  N24  H12  H13
CONECT      N21    2 N24  C26
CONECT      O23    1 C28
CONECT      N24    3 C18  N21  C28
CONECT      C25    3 C19  C29  H14
CONECT      C26    3 C20  N21  C29
CONECT      C28    3 C30  O23  N24
CONECT      C29    3 C30  C25  C26
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C19
CONECT      H8     1 C27
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 O15
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C25
END   
HET    9WQ             44
HETNAM     9WQ 3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenox
HETNAM   2 9WQ y-phthalazine-1-carboxylic acid
FORMUL      9WQ    C22 H14 Cl2 N2 O4

RESIDUE   9WR     49
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C26
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  C09  N21
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  N21
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H10  H11  H12
CONECT      C18    3 C16  O19  C20
CONECT      O19    2 C18  H13
CONECT      C20    3 C13  C18  H14
CONECT      N21    2 C08  C12
CONECT      C22    3 C05  C23  H15
CONECT      C23    3 C22  O24  C26
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H16  H17  H18
CONECT      C26    3 C03  C23  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  H19  H20  H21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 O19
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
END   
HET    9WR             49
HETNAM     9WR [6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimet
HETNAM   2 9WR hoxyphenyl)methanone
FORMUL      9WR    C22 H21 N1 O5

RESIDUE   9WS     29
CONECT      C1     3 C2   C3   C6
CONECT      C2     3 C1   N4   C9
CONECT      C3     3 C1   N7   O11
CONECT      C12    3 C17  C8  CL15
CONECT      C13    3 C14  C9   H1
CONECT      C14    3 C13  C10  H2
CONECT      C16    3 C18  C8   H3
CONECT      C17    3 C12  C19  H4
CONECT      C18    3 C16  C19  H5
CONECT      C19    3 C17  C18  H6
CONECT      N4     3 C2   N5   C10
CONECT      N5     2 N4   C6
CONECT      C6     3 C1   N5   H7
CONECT      N7     3 C3   C8   H8
CONECT      C8     3 C12  C16  N7
CONECT      C9     3 C2   C13  H9
CONECT      C10    3 C14  N4   H10
CONECT      O11    1 C3
CONECT     CL15    1 C12
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C6
CONECT      H8     1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    9WS             29
HETNAM     9WS N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
FORMUL      9WS    C14 H10 Cl1 N3 O1

RESIDUE   9WT     57
CONECT      S01    2 C21  C24
CONECT      S02    2 C30  C31
CONECT      O03    1 C25
CONECT      O04    2 C26  H1
CONECT      O05    1 C26
CONECT      O06    1 C27
CONECT      O07    2 N11  C32
CONECT      N08    4 C14  C15  C16  C19
CONECT      N09    3 C21  C23  C25
CONECT      N10    3 C22  C27  H2
CONECT      N11    2 O07  C28
CONECT      N12    2 C29  C31
CONECT      N13    3 C31  H3   H4
CONECT      C14    4 N08  C17  H5   H6
CONECT      C15    4 N08  C18  H7   H8
CONECT      C16    4 N08  C20  H9   H10
CONECT      C17    4 C14  C18  H11  H12
CONECT      C18    4 C15  C17  H13  H14
CONECT      C19    4 N08  H15  H16  H17
CONECT      C20    3 C16  C23  C24
CONECT      C21    4 S01  N09  C22  H19
CONECT      C22    4 N10  C21  C25  H20
CONECT      C23    3 N09  C20  C26
CONECT      C24    4 S01  C20  H22  H23
CONECT      C25    3 O03  N09  C22
CONECT      C26    3 O04  O05  C23
CONECT      C27    3 O06  N10  C28
CONECT      C28    3 N11  C27  C29
CONECT      C29    3 N12  C28  C30
CONECT      C30    3 S02  C29  H24
CONECT      C31    3 S02  N12  N13
CONECT      C32    4 O07  H25  H26  H27
CONECT      H1     1 O04
CONECT      H2     1 N10
CONECT      H3     1 N13
CONECT      H4     1 N13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C30
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
END   
HET    9WT             57
HETNAM     9WT Cefepime
FORMUL      9WT    C19 H25 N6 O5 S2 1+

RESIDUE   9WV     25
CONECT      NDV    3 CB   H1   H2
CONECT      CB     4 NDV  CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   CEG  H
CONECT      CEG    3 N    OEK  CEH
CONECT      OEK    1 CEG
CONECT      CEH    4 CEG  CEI  H8   H9
CONECT      CEI    4 CEH  NEJ  H10  H11
CONECT      NEJ    3 CEI  H12  H13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 NDV
CONECT      H2     1 NDV
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H8     1 CEH
CONECT      H9     1 CEH
CONECT      H10    1 CEI
CONECT      H11    1 CEI
CONECT      H12    1 NEJ
CONECT      H13    1 NEJ
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    9WV             25
HETNAM     9WV beta-alanyl-3-amino-L-alanine
FORMUL      9WV    C6 H13 N3 O3

RESIDUE   9WW     79
CONECT      C10    3 C04  C11  C52
CONECT      C13    3 C11  C14  H1
CONECT      C15    3 C14  C52  N16
CONECT      C17    3 C19  N16  O18
CONECT      C20    3 C21  C19  N25
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C19  C23  H4
CONECT      C26    3 C27  N16  N25
CONECT      C28    4 C27  C29  H5   H6
CONECT      C01    4 N02  H7   H8   H9
CONECT      C04    3 C10  N03  N05
CONECT      C07    4 S06  H10  H11  H12
CONECT      C11    3 C10  C13 CL12
CONECT      C14    3 C13  C15  H13
CONECT      C19    3 C17  C20  C24
CONECT      C23    3 C22  C24  H14
CONECT      C27    4 C26  C28  N37  H15
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  C31  H16
CONECT      C31    3 C30  C33  F32
CONECT      C33    3 C31  C34  H17
CONECT      C34    3 C33  C36  F35
CONECT      C36    3 C29  C34  H18
CONECT      C38    3 C40  N37  O39
CONECT      C40    4 C38  N41  H19  H20
CONECT      C43    3 C44  C47  N42
CONECT      C44    4 C43  F45  F46  H21
CONECT      C47    3 C43  C48  C51
CONECT      C48    3 C47  C49  N41
CONECT      C49    3 C48  C50  H22
CONECT      C50    3 C49  C51  H23
CONECT      C51    3 C47  C50  H24
CONECT      C52    3 C10  C15  N02
CONECT      F32    1 C31
CONECT      F35    1 C34
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      N02    3 C01  C52  N03
CONECT      N03    2 C04  N02
CONECT      N05    3 C04  S06  H25
CONECT      N16    3 C15  C17  C26
CONECT      N25    2 C20  C26
CONECT      N37    3 C27  C38  H26
CONECT      N41    3 C40  C48  N42
CONECT      N42    3 C43  N41  H27
CONECT      O08    1 S06
CONECT      O09    1 S06
CONECT      O18    1 C17
CONECT      O39    1 C38
CONECT      S06    4 C07  N05  O08  O09
CONECT     CL12    1 C11
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C14
CONECT      H14    1 C23
CONECT      H15    1 C27
CONECT      H16    1 C30
CONECT      H17    1 C33
CONECT      H18    1 C36
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C44
CONECT      H22    1 C49
CONECT      H23    1 C50
CONECT      H24    1 C51
CONECT      H25    1 N05
CONECT      H26    1 N37
CONECT      H27    1 N42
END   
HET    9WW             79
HETNAM     9WW N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-met
HETNAM   2 9WW hyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-
HETNAM   3 9WW 2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl
HETNAM   4 9WW )cyclopenta[c]pyrazol-1(2H)-yl]acetamide
FORMUL      9WW    C34 H27 Cl F4 N8 O4 S

RESIDUE   9WX     60
CONECT      CBG    4 CBF  H1   H2   H3
CONECT      CBF    4 CBG  OBE  H4   H5
CONECT      OBE    2 CBF  C
CONECT      C      3 OBE  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H6   H7
CONECT      N      3 CA   CBA  CAY
CONECT      CBA    3 N    CAW  H8
CONECT      CAY    3 N    NAX  H9
CONECT      NAX    2 CAY  CAW
CONECT      CAW    3 CBA  NAX  SAV
CONECT      SAV    4 CAW  OBH  OBI  NAU
CONECT      OBH    1 SAV
CONECT      OBI    1 SAV
CONECT      NAU    3 SAV  CAQ  CAT
CONECT      CAQ    3 NAU  NAR  CAP
CONECT      NAR    2 CAQ  CAM
CONECT      CAT    3 NAU  CAS  H10
CONECT      CAS    3 CAT  CAP  H11
CONECT      CAP    3 CAQ  CAS  NAO
CONECT      NAO    2 CAP  CAN
CONECT      CAN    3 NAO  CAM  H12
CONECT      CAM    3 NAR  CAN  CAL
CONECT      CAL    4 CAM  CAK  H13  H14
CONECT      CAK    4 CAL  CAD  H15  H16
CONECT      CAD    3 CAK  CAE  CAC
CONECT      CAE    3 CAD  CAF  H17
CONECT      CAC    3 CAD  CAB  H18
CONECT      CAB    3 CAC  OAI  CAA
CONECT      OAI    2 CAB  CAJ
CONECT      CAJ    4 OAI  H19  H20  H21
CONECT      CAA    3 CAB  CAF  H22
CONECT      CAF    3 CAE  CAA  OAG
CONECT      OAG    2 CAF  CAH
CONECT      CAH    4 OAG  H23  H24  H25
CONECT      H1     1 CBG
CONECT      H2     1 CBG
CONECT      H3     1 CBG
CONECT      H4     1 CBF
CONECT      H5     1 CBF
CONECT      H6     1 CA
CONECT      H7     1 CA
CONECT      H8     1 CBA
CONECT      H9     1 CAY
CONECT      H10    1 CAT
CONECT      H11    1 CAS
CONECT      H12    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAE
CONECT      H18    1 CAC
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAA
CONECT      H23    1 CAH
CONECT      H24    1 CAH
CONECT      H25    1 CAH
END   
HET    9WX             60
HETNAM     9WX ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[
HETNAM   2 9WX 2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
FORMUL      9WX    C23 H25 N5 O6 S1

RESIDUE   9WY     52
CONECT      C10    3 N10  N1   C4A
CONECT      C7     3 C8   C7M  C6
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O5'    2 C5'  H3
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H21
CONECT      O2'    2 C2'  H22
CONECT      C1'    4 C2'  N10  H9   H10
CONECT      N10    3 C10  C1'  C9A
CONECT      C9A    3 N10  C9   C5A
CONECT      C9     3 C9A  C8   H11
CONECT      C8     3 C7   C9   C8M
CONECT      C8M    4 C8   H12  H13  H14
CONECT      C7M    4 C7   H15  H16  H17
CONECT      C6     3 C7   C5A  H18
CONECT      C5A    3 C9A  C6   N5
CONECT      N5     2 C5A  C4A
CONECT      N1     2 C10  C2
CONECT      C4A    3 C10  N5   C4
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H20
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O2P
CONECT      H3     1 O5'
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 O4'
CONECT      H8     1 C3'
CONECT      H9     1 C1'
CONECT      H10    1 C1'
CONECT      H11    1 C9
CONECT      H12    1 C8M
CONECT      H13    1 C8M
CONECT      H14    1 C8M
CONECT      H15    1 C7M
CONECT      H16    1 C7M
CONECT      H17    1 C7M
CONECT      H18    1 C6
CONECT      H20    1 N3
CONECT      H21    1 C2'
CONECT      H22    1 O2'
END   
HET    9WY             52
HETNAM     9WY 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pt
HETNAM   2 9WY eridin-10(2H)-yl)-3-O-phosphono-D-ribitol
FORMUL      9WY    C17 H21 N4 O9 P1

RESIDUE   9WZ     42
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   O3   C2   H3
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   C2
CONECT      C2     4 C3   O5   O2   C1
CONECT      O2     2 C2   CAI
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      CAF    3 CAJ  CAK H12A
CONECT      CAJ    3 CAF  OAC  CAI
CONECT      OAC    2 CAJ  H13
CONECT      CAI    3 O2   CAJ  CAD
CONECT      CAD    3 CAI  CAE  H14
CONECT      CAE    3 CAD  CAK  H15
CONECT      CAK    3 CAF  CAE  CAH
CONECT      CAH    4 CAK  CAG  H16  H17
CONECT      CAG    4 CAH  OAA  H18  H19
CONECT      OAA    2 CAG  H20
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT     H12A    1 CAF
CONECT      H13    1 OAC
CONECT      H14    1 CAD
CONECT      H15    1 CAE
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAG
CONECT      H19    1 CAG
CONECT      H20    1 OAA
END   
HET    9WZ             42
HETSYN     9WZ (2~{S},3~{S},4~{S},5~{R})-2-[4-(2-hydroxyethyl)-2-oxida
HETSYN   2 9WZ nyl-phenoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol; 2-
HETSYN   3 9WZ hydroxy-4-(2-hydroxyethyl)phenyl beta-D-fructoside; 2-h
HETSYN   4 9WZ ydroxy-4-(2-hydroxyethyl)phenyl D-fructoside; 2-hydroxy
HETSYN   5 9WZ -4-(2-hydroxyethyl)phenyl fructoside
HETNAM     9WZ 2-hydroxy-4-(2-hydroxyethyl)phenyl beta-D-fructofuranos
HETNAM   2 9WZ ide
FORMUL      9WZ    C14 H20 O8

RESIDUE   9X0     40
CONECT      C10    3 O11  C09  C05
CONECT      C16    4 C15  C21  C17  H1
CONECT      C15    4 C16  N14  H2   H3
CONECT      C21    4 C16  C20  H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C19    4 C20  C18  H8   H9
CONECT      C18    4 C19  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      N14    3 C15  C01  H14
CONECT      C01    3 N14  O13  C02
CONECT      O13    1 C01
CONECT      C02    3 C01  O11  C03
CONECT      O11    2 C10  C02
CONECT      C09    3 C10  C08  H15
CONECT      C08    3 C09  C07  H16
CONECT      C07    3 C08  C06  H17
CONECT      C06    3 C07  C05  H18
CONECT      C05    3 C10  C06  C04
CONECT      C04    3 C05  O12  C03
CONECT      O12    1 C04
CONECT      C03    3 C02  C04  H19
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N14
CONECT      H15    1 C09
CONECT      H16    1 C08
CONECT      H17    1 C07
CONECT      H18    1 C06
CONECT      H19    1 C03
END   
HET    9X0             40
HETNAM     9X0 N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamid
HETNAM   2 9X0 e
FORMUL      9X0    C17 H19 N1 O3

RESIDUE   9X1     90
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C25  C23  H6
CONECT      C25    3 C24  C20  H7
CONECT      C26    3 C27  C23  C31
CONECT      C27    3 C26  C28  H8
CONECT      C32    4 N33  C29  H9   H10
CONECT      N33    3 C32  C34  C38
CONECT      C34    3 N33  C35  H11
CONECT      C35    3 C34  C36  H12
CONECT      C36    3 C35  C37  N43
CONECT      C37    3 C36  C38  C42
CONECT      CL7    1 C4
CONECT      N1     3 C1   C8   C9
CONECT      C8     4 N1   H13  H14  H15
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C10  N12  H17
CONECT      C14    3 C9   C15  C13
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C13  H21
CONECT      C13    3 C14  C18  N12
CONECT      N12    3 C11  C13  C19
CONECT      C19    4 N12  C20  H22  H23
CONECT      C20    3 C25  C19  C21
CONECT      C21    3 C22  C20  H24
CONECT      C23    3 C22  C24  C26
CONECT      C31    3 C26  C30  H25
CONECT      C30    3 C31  C29  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C32  C30  C28
CONECT      C38    3 N33  C37  C39
CONECT      C39    3 C38  C40  H28
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C40  C42  H30
CONECT      C42    3 C37  C41  H31
CONECT      N43    3 C36  C44  C45
CONECT      C44    4 N43  H32  H33  H34
CONECT      C45    3 N43  C46  C50
CONECT      C46    3 C45  C47  H35
CONECT      C47    3 C46  C48  H36
CONECT      C48    3 C47  CL5  C49
CONECT      CL5    1 C48
CONECT      C49    3 C48  C50  H37
CONECT      C50    3 C45  C49  H38
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C27
CONECT      H9     1 C32
CONECT      H10    1 C32
CONECT      H11    1 C34
CONECT      H12    1 C35
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C31
CONECT      H26    1 C30
CONECT      H27    1 C28
CONECT      H28    1 C39
CONECT      H29    1 C40
CONECT      H30    1 C41
CONECT      H31    1 C42
CONECT      H32    1 C44
CONECT      H33    1 C44
CONECT      H34    1 C44
CONECT      H35    1 C46
CONECT      H36    1 C47
CONECT      H37    1 C49
CONECT      H38    1 C50
END   
HET    9X1             90
HETSYN     9X1 TCD-717
HETNAM     9X1 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4
HETNAM   2 9X1 -chlorophenyl)(methyl)amino]quinolin-1-ium}
FORMUL      9X1    C46 H38 Cl2 N4 2+

RESIDUE   9X2     69
CONECT      N1     3 C4   C5   C7
CONECT      N3     2 C10  C9
CONECT      C4     4 N1   C3   H1   H2
CONECT      C5     4 N1   C6   H3   H4
CONECT      C6     4 C5   C2   H5   H6
CONECT      C7     3 N1   N2   O1
CONECT      C8     3 C9   N2   N4
CONECT      C10    3 N3   C11  H7
CONECT      C13    4 C17  C14  N5   H8
CONECT      C15    3 C21  C14  C16
CONECT      C17    4 C13  C16  H9   H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C15  C20  H12
CONECT      C22    4 C    C23  N6   H13
CONECT      C24    4 C23  C25  H14  H15
CONECT      N      3 C    C1   H16
CONECT      C      3 C22  N    O
CONECT      O      1 C
CONECT      C1     4 N    C2   H17  H18
CONECT      C11    3 C10  N4   H19
CONECT      C12    3 C9   N5   O2
CONECT      C14    4 C13  C15  H20  H21
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  C19  H22
CONECT      C19    3 C20  C18  H23
CONECT      C2     4 C6   C1   C3   H24
CONECT      C23    4 C22  C24  H25  H26
CONECT      C25    4 C24  N6   H27  H28
CONECT      C3     4 C4   C2   H29  H30
CONECT      C9     3 N3   C8   C12
CONECT      N2     3 C7   C8   H31
CONECT      N4     2 C8   C11
CONECT      N5     3 C13  C12  H32
CONECT      N6     3 C22  C25  H33
CONECT      O1     1 C7
CONECT      O2     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 N
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C2
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 N2
CONECT      H32    1 N5
CONECT      H33    1 N6
END   
HET    9X2             69
HETNAM     9X2 ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-py
HETNAM   2 9X2 rrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbo
HETNAM   3 9X2 nylamino]pyrazine-2-carboxamide
FORMUL      9X2    C26 H33 N7 O3

RESIDUE   9X3     36
CONECT      C10    3 C01  C02  CAJ
CONECT      C01    3 C10  C04  H01
CONECT      N01    3 C08  CAJ  HA
CONECT      C02    3 C10  C06  H02
CONECT      C03    4 C05  O   H031 H032
CONECT      C04    3 C01  C11  H04
CONECT      C05    4 C03  N   H051 H052
CONECT      N      3 C05  C    CAK
CONECT      C06    3 C02  C11  CAK
CONECT      C07    4 O    C   H071 H072
CONECT      C08    4 N01 H081 H082 H083
CONECT      O      2 C03  C07
CONECT      C11    3 C04  C06  H11
CONECT      C      4 N    C07  HC1  HC2
CONECT      CAK    4 N    C06 HAK1 HAK2
CONECT      CAJ    4 C10  N01 HAJ1 HAJ2
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      H04    1 C04
CONECT      HA     1 N01
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H11    1 C11
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     H071    1 C07
CONECT     H072    1 C07
END   
HET    9X3             36
HETNAM     9X3 N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
FORMUL      9X3    C13 H20 N2 O1

RESIDUE   9X4     58
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C7   N4   O6
CONECT      C11    2 C10  C12
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     4 C7   H2   H3   H4
CONECT      C9     4 C7   H5   H6   H7
CONECT      C10    2 C11  C7
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C14  C12  H8
CONECT      C3     3 C2   N4   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     3 C3   C1   O6
CONECT      N4     2 C5   C3
CONECT      O6     2 C5   C2
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H13
CONECT      C18    3 C16  N19  N22
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  C31
CONECT      C21    3 C20  N22  C27
CONECT      N22    3 C18  C21  C23
CONECT      C23    4 N22  C24  C26  H14
CONECT      C24    4 C23  C25  H15  H16
CONECT      C25    4 C15  C24  C26  H17
CONECT      C26    4 C23  C25  H18  H19
CONECT      C27    3 C21  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H20
CONECT      C30    4 N29  H21  H22  H23
CONECT      C31    3 C20  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  H24  H25
CONECT      H1     1 C14
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C17
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 N29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 N33
CONECT      H25    1 N33
END   
HET    9X4             58
HETNAM     9X4 (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol
HETNAM   2 9X4 -2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[
HETNAM   3 9X4 2,1-a][2]benzazepine-2,3-dicarboxamide
FORMUL      9X4    C25 H25 N5 O3

RESIDUE   9X5     29
CONECT      C3     4 C4   N1   H1   H2
CONECT      C4     3 C3   C5   C9
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     3 C1   N1   C15
CONECT      N1     2 C3   C2
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C2   C10  C14
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
END   
HET    9X5             29
HETNAM     9X5 5-methyl-7~{H}-benzo[d][2]benzazepine
FORMUL      9X5    C15 H13 N1

RESIDUE   9X6     15
CONECT      C3     3 C4   O4   O3
CONECT      C4     4 C3   S2  H41C H42C
CONECT      C2     4 C1   S2  H21C H22C
CONECT      C1     3 C2   O2   O1
CONECT      S2     2 C4   C2
CONECT      O4     1 C3
CONECT      O3     2 C3   H3
CONECT      O2     2 C1   H2
CONECT      O1     1 C1
CONECT      H3     1 O3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H2     1 O2
END   
HET    9X6             15
HETSYN     9X6 2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid
HETNAM     9X6 thiodiglycolic acid
FORMUL      9X6    C4 H6 O4 S1

RESIDUE   9X7     16
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O1   H4   H5
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   C4   O2
CONECT      C4     3 C3   C5   O3
CONECT      C5     4 C4   H6   H7   H8
CONECT      O3     1 C4
CONECT      O2     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
END   
HET    9X7             16
HETNAM     9X7 ethyl 2-oxopropanoate
FORMUL      9X7    C5 H8 O3

RESIDUE   9X8     64
CONECT      C1     3 C2   N2   N3
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   N1   N5
CONECT      C4     3 N3   N4   H1
CONECT      N1     2 C3   C17
CONECT      N2     2 C1   C17
CONECT      C5     4 C6   H2   H3   H4
CONECT      C6     3 C5   S1   O1
CONECT      S1     1 C6
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C8   C9   H7
CONECT      C8     4 C7   O2   C10  H8
CONECT      O2     2 C8   H9
CONECT      C9     4 C7   O3   O4   H10
CONECT      O3     2 C9   H11
CONECT      O4     2 C9   C10
CONECT      C10    4 C8   O4   C11  H12
CONECT      C11    4 C10  O5   H13  H14
CONECT      O5     2 C11  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   H15
CONECT      O8     2 P1   P2
CONECT      P2     4 O8   O9   O10  O11
CONECT      O9     1 P2
CONECT      O10    2 P2   H16
CONECT      O11    2 P2   C12
CONECT      C12    4 O11  C13  H17  H18
CONECT      C13    4 C12  O12  C14  H19
CONECT      O12    2 C13  C16
CONECT      C14    4 C13  O13  C15  H20
CONECT      O13    2 C14  H21
CONECT      C15    4 C14  O14  C16  H22
CONECT      O14    2 C15  H23
CONECT      C16    4 O12  C15  N3   H24
CONECT      N3     3 C1   C4   C16
CONECT      N4     2 C2   C4
CONECT      C17    3 N1   N2   H25
CONECT      N5     3 C3   H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 O2
CONECT      H10    1 C9
CONECT      H11    1 O3
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
xxCONECT      H15    1 O7
xxCONECT      H16    1 O10
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 O13
CONECT      H22    1 C15
CONECT      H23    1 O14
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 N5
CONECT      H27    1 N5
END   
HET    9X8             64
HETNAM     9X8  thioacetyl-ADP-ribose
FORMUL      9X8    C17 H25 N5 O14 P2 S1

RESIDUE   9X9     35
CONECT      C4     3 C3   N1   N4
CONECT      C3     3 C4   N2   C6
CONECT      C2     3 C1   C5   N2
CONECT      O2     2 C11  C9
CONECT      C1     3 C2   N3   N1
CONECT      O1     1 C6
CONECT      C11    4 O2   H1   H2   H3
CONECT      C9     3 O2   N9   N8
CONECT      N9     2 C9   C10
CONECT      C10    3 N9   C5   H4
CONECT      N8     2 C9   C8
CONECT      C8     3 N8   C5   H5
CONECT      C5     3 C2   C10  C8
CONECT      N2     2 C3   C2
CONECT      N3     3 C1   H6   H7
CONECT      N1     2 C4   C1
CONECT      N4     3 C4   H8   H9
CONECT      C6     3 C3   O1   N5
CONECT      N5     3 C6   C7   H10
CONECT      C7     3 N5   N7   N6
CONECT      N7     2 C7   H11
CONECT      N6     3 C7   H12  H13
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C8
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H10    1 N5
CONECT      H11    1 N7
CONECT      H12    1 N6
CONECT      H13    1 N6
END   
HET    9X9             35
HETNAM     9X9 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5
HETNAM   2 9X9 -yl)pyrazine-2-carboxamide
FORMUL      9X9    C11 H13 N9 O2

RESIDUE   9XA     65
CONECT      C2     3 C3   N1   N9
CONECT      C3     3 C2   C4   H1
CONECT      C11    4 C12  O10  H2   H3
CONECT      C12    4 C11  N13  H4   H5
CONECT      C14    3 C20  C24  C7
CONECT      C15    4 C16  N13  H6   H7
CONECT      C16    4 C15  N17  H8   H9
CONECT      C18    4 C19  N17  H10  H11
CONECT      C19    4 C18  N13  H12  H13
CONECT      C20    3 C14  C21  H14
CONECT      C21    3 C20  N22  N26
CONECT      C23    3 C24  N22 CL25
CONECT      C24    3 C14  C23  H15
CONECT      C27    4 N17  H16  H17  H18
CONECT      N1     3 C2   C6   C7
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   S28
CONECT      C6     3 N1   C5   H19
CONECT      C7     3 C14  N1   C8
CONECT      C8     3 C7   N9   H20
CONECT      N9     2 C2   C8
CONECT      O10    2 C11  C4
CONECT      N13    3 C12  C15  C19
CONECT      N17    3 C16  C18  C27
CONECT      N22    2 C21  C23
CONECT     CL25    1 C23
CONECT      N26    3 C21  H23  H24
CONECT      S28    4 C5   O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28  C32  C33  C34
CONECT      C32    4 C31  H25  H26  H27
CONECT      C33    4 C31  H28  H29  H30
CONECT      C34    4 C31  H31  H32  H33
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C6
CONECT      H20    1 C8
CONECT      H23    1 N26
CONECT      H24    1 N26
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C34
END   
HET    9XA             65
HETNAM     9XA 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)
HETNAM   2 9XA ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-am
HETNAM   3 9XA ine
FORMUL      9XA    C23 H31 Cl1 N6 O3 S1

RESIDUE   9XB    104
CONECT      C13    4 C09  C12 H132 H131
CONECT      C15    4 C14 H151 H152 H153
CONECT      C20    4 C21  C22  C18 H201
CONECT      C21    4 C20 H213 H211 H212
CONECT      C22    4 C20  C26  O23 H221
CONECT      C24    4 C25  C27  O23 H241
CONECT      C26    4 C22  C25 H262 H261
CONECT      C28    4 C27  C41  O29 H281
CONECT      C01    4 C02  C03 H011 H012
CONECT      C02    4 C01 H021 H023 H022
CONECT      C03    4 C01  C04 H031 H032
CONECT      C04    4 C03  C08  N05 H041
CONECT      C06    4 N05 H062 H063 H061
CONECT      C07    4 N05 H073 H072 H071
CONECT      C08    4 C04  C09 H082 H081
CONECT      C09    4 C13  C08  O10 H091
CONECT      C11    4 C12  C14  O10 H111
CONECT      C12    4 C13  C11 H121 H122
CONECT      C14    4 C15  C11  C16 H141
CONECT      C16    4 C14  C39  O17 H161
CONECT      C18    3 C20  O17  O19
CONECT      C25    4 C24  C26 H252 H251
CONECT      C27    4 C24  C28 H271 H272
CONECT      C30    3 C32  O29  O31
CONECT      C32    4 C30  C33  C34 H321
CONECT      C33    4 C32 H333 H331 H332
CONECT      C34    4 C32  C38  O35 H341
CONECT      C36    4 C37  C39  O35 H361
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C34  C37 H381 H382
CONECT      C39    4 C16  C36  C40 H391
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C28  C42 H412 H411
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42 H432 H431 H433
CONECT      N05    3 C04  C06  C07
CONECT      O10    2 C09  C11
CONECT      O17    2 C16  C18
CONECT      O19    1 C18
CONECT      O23    2 C22  C24
CONECT      O29    2 C28  C30
CONECT      O31    1 C30
CONECT      O35    2 C34  C36
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H023    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H073    1 C07
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H321    1 C32
CONECT     H333    1 C33
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H433    1 C43
END   
HET    9XB            104
HETNAM     9XB Pamamycin 607
FORMUL      9XB    C35 H61 N1 O7

RESIDUE   9XC     39
CONECT      N1     2 C3   C4
CONECT      C2     3 C3   C5   C1
CONECT      C3     3 N1   C2   H1
CONECT      C4     3 N1   N2   O1
CONECT      C5     3 C2   O2   N2
CONECT      C6     4 O1   H2   H3   H4
CONECT      N8     3 C12  H5   H6
CONECT      C9     3 C8   N9   N4
CONECT      C10    3 N4   N5   C1
CONECT      C11    3 O3   N6   C8
CONECT      C12    3 N8   N6   N7
CONECT      O3     1 C11
CONECT      N6     3 C11  C12  H7
CONECT      N7     2 C12  H8
CONECT      C8     3 C9   C11  N3
CONECT      N3     2 C8   C1
CONECT      N9     3 C9   H9   H10
CONECT      N4     2 C9   C10
CONECT      N5     3 C10  H11  H12
CONECT      C1     3 C2   C10  N3
CONECT      O2     2 C5   C7
CONECT      C7     4 O2   H13  H14  H15
CONECT      N2     2 C4   C5
CONECT      O1     2 C4   C6
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N8
CONECT      H6     1 N8
CONECT      H7     1 N6
CONECT      H8     1 N7
CONECT      H9     1 N9
CONECT      H10    1 N9
CONECT      H11    1 N5
CONECT      H12    1 N5
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
END   
HET    9XC             39
HETNAM     9XC 3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimid
HETNAM   2 9XC in-5-yl)pyrazine-2-carboxamide
FORMUL      9XC    C12 H15 N9 O3

RESIDUE   9XE     48
CONECT      C12    3 N1   C10  H1
CONECT      C15    3 C10  C14  H2
CONECT      C16    3 C17  C21  C14
CONECT      C20    3 C19  C21  H3
CONECT      C19    3 C20  C18  O2
CONECT      C18    3 C19  C17  H4
CONECT      C11    4 O1   H5   H6   H7
CONECT      C6     3 C5   C8   O
CONECT      C5     3 C6   C    C4
CONECT      C3     3 C2   C4   H8
CONECT      C2     3 C3   C1   O1
CONECT      N1     2 C12  C13
CONECT      C8     3 C6   C9   C7
CONECT      C9     4 C8   H10  H11  H12
CONECT      C10    3 C12  C15  C7
CONECT      F2     1 C22
CONECT      C22    4 F2   F    F1   O2
CONECT      F      1 C22
CONECT      F1     1 C22
CONECT      O2     2 C19  C22
CONECT      C17    3 C16  C18  H13
CONECT      C21    3 C16  C20  H14
CONECT      C14    3 C15  C16  C13
CONECT      C13    3 N1   C14  H15
CONECT      C7     3 C8   C10  N
CONECT      O      1 C6
CONECT      C      3 C5   C1   H16
CONECT      N      3 C7   C4   H9
CONECT      C4     3 C5   C3   N
CONECT      C1     3 C2   C    H17
CONECT      O1     2 C11  C2
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C18
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C13
CONECT      H16    1 C
CONECT      H17    1 C1
CONECT      H9     1 N
END   
HET    9XE             48
HETNAM     9XE 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]p
HETNAM   2 9XE yridin-3-yl]-1~{H}-quinolin-4-one
FORMUL      9XE    C23 H17 F3 N2 O3

RESIDUE   9XF     36
CONECT      C1     3 C2   C6   O1
CONECT      N1     2 C9   C10
CONECT      C2     3 C1   C3   H1
CONECT      N2     2 C11  C12
CONECT      O2     1 C13
CONECT      C3     3 C2   C4   H2
CONECT      N3     3 C11  H3   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   O1
CONECT      C9     3 N1   C8   C12
CONECT      C10    3 N1   C11  C13
CONECT      C11    3 N2   N3   C10
CONECT      C12    3 N2   C9   N7
CONECT      C13    3 O2   C10  N4
CONECT      C14    3 N4   N6   N5
CONECT      N4     3 C13  C14  H8
CONECT      N6     2 C14  H9
CONECT      N5     3 C14  H10  H11
CONECT      N7     3 C12  H12  H13
CONECT      O1     2 C1   C8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 N3
CONECT      H4     1 N3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 N4
CONECT      H9     1 N6
CONECT      H10    1 N5
CONECT      H11    1 N5
CONECT      H12    1 N7
CONECT      H13    1 N7
END   
HET    9XF             36
HETNAM     9XF 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-p
HETNAM   2 9XF yrazine-2-carboxamide
FORMUL      9XF    C14 H13 N7 O2

RESIDUE   9XG     27
CONECT      CAA    4 CAL  HAB  HAC  HAA
CONECT      CAB    3 CAC  CAD  HAD
CONECT      CAC    3 CAB  CAG  HAE
CONECT      CAD    3 CAB  CAH  HAF
CONECT      CAE    3 CAF  CAI  HAG
CONECT      CAF    3 CAE  CAL  HAH
CONECT      CAG    3 CAC  CAM  HAI
CONECT      CAH    3 CAD  CAM  HAJ
CONECT      CAI    3 CAE  CAN  HAK
CONECT      CAJ    3 CAL  CAN  HAL
CONECT      CAL    3 CAA  CAF  CAJ
CONECT      CAM    3 CAG  CAH  NAK
CONECT      CAN    3 CAI  CAJ  NAK
CONECT      NAK    3 CAM  CAN  HAM
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
CONECT      HAD    1 CAB
CONECT      HAE    1 CAC
CONECT      HAF    1 CAD
CONECT      HAG    1 CAE
CONECT      HAH    1 CAF
CONECT      HAI    1 CAG
CONECT      HAJ    1 CAH
CONECT      HAK    1 CAI
CONECT      HAL    1 CAJ
CONECT      HAM    1 NAK
END   
HET    9XG             27
HETNAM     9XG 3-methyl-N-phenylaniline
FORMUL      9XG    C13 H13 N1

RESIDUE   9XH     67
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   H5   H10
CONECT      C12    4 N13  C10  C14  H6
CONECT      N13    3 C12  H7   H8
CONECT      C15    3 C14  O16  N17
CONECT      C18    4 C19  N17  H11  H12
CONECT      C19    4 C18  N20  H13  H14
CONECT      C21    4 N20  C22  H15  H16
CONECT      C23    4 C24  C31  N20  H17
CONECT      C24    3 C23  C30  C25
CONECT      C27    3 C26  F28  C29
CONECT      C30    3 C24  C29  H18
CONECT      C31    3 C23  C32  C37
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  C36  F35
CONECT      C36    3 C34  C37  H21
CONECT      C37    3 C31  C36  H22
CONECT      N8     3 C7   C9   C10
CONECT      C9     4 C5   N8   H23  H9
CONECT      C10    3 C12  N8   O11
CONECT      O11    1 C10
CONECT      C14    4 C12  C15  H24  H25
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  C22
CONECT      N20    3 C19  C21  C23
CONECT      C22    4 C21  N17  H29  H30
CONECT      C25    3 C24  C26  H31
CONECT      C26    3 C27  C25  H32
CONECT      F28    1 C27
CONECT      C29    3 C27  C30  H33
CONECT      F35    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 N13
CONECT      H8     1 N13
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C9
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C29
CONECT      H9     1 C9
CONECT      H10    1 C7
END   
HET    9XH             67
HETNAM     9XH (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]pipera
HETNAM   2 9XH zin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
FORMUL      9XH    C29 H30 F2 N4 O2

RESIDUE   9XI     50
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  N17
CONECT      C15    3 C10  C14  C23
CONECT      C22    4 N17  H1   H2   H3
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C27  C29  H5
CONECT      C1     4 C2   C6   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C4   H10  H11
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C10  C5   O24
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C14  N18  O20
CONECT      C19    3 N17  N18  O21
CONECT      C23    4 C15  H14  H15  H16
CONECT      C25    3 C26  C30  N18
CONECT      C27    3 C26  C28  H17
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C25  C29  H19
CONECT      N17    3 C13  C22  C19
CONECT      N18    3 C16  C19  C25
CONECT      O7     2 C6   H20
CONECT      O8     1 C4
CONECT      O20    1 C16
CONECT      O21    1 C19
CONECT      O24    1 C9
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 O7
END   
HET    9XI             50
HETNAM     9XI 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1
HETNAM   2 9XI -yl)carbonyl-3-phenyl-quinazoline-2,4-dione
FORMUL      9XI    C23 H20 N2 O5

RESIDUE   9XJ     44
CONECT      CAH    4 CAI  CAG  H1   H2
CONECT      CAI    4 CAH  NAJ  H3   H4
CONECT      NAJ    3 CAI  CAK  H5
CONECT      CAK    4 NAJ  CAL  H7   H8
CONECT      CAL    4 CAK  CAG  H9   H10
CONECT      CAG    4 CAH  CAL  CAF  H11
CONECT      CAF    4 CAG  NAE  H12  H13
CONECT      NAE    3 CAF  NAM  C6
CONECT      NAM    2 NAE  CAN
CONECT      C6     3 NAE  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H14
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAA  C5
CONECT      NAA    3 C4   H15  H16
CONECT      C5     3 C6   C4   CAN
CONECT      CAN    3 NAM  C5   OAO
CONECT      OAO    2 CAN  CAP
CONECT      CAP    3 OAO  CAV  CAQ
CONECT      CAV    3 CAP  CAT  H17
CONECT      CAT    3 CAV  CL   CAS
CONECT      CL     1 CAT
CONECT      CAS    3 CAT  CAR  H18
CONECT      CAR    3 CAS  CAQ  H19
CONECT      CAQ    3 CAP  CAR  H20
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 NAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAG
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 C2
CONECT      H15    1 NAA
CONECT      H16    1 NAA
CONECT      H17    1 CAV
CONECT      H18    1 CAS
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
END   
HET    9XJ             44
HETNAM     9XJ 3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyraz
HETNAM   2 9XJ olo[3,4-d]pyrimidin-4-amine
FORMUL      9XJ    C17 H19 Cl1 N6 O1

RESIDUE   9XK     49
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  S31
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06 H071
CONECT      N08    2 C05  C09
CONECT      C09    3 N08  N10  S31
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  N16  N24
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C21
CONECT      C18    3 C17  S19  C22
CONECT      S19    2 C18  C20
CONECT      C20    4 S19  C21 H201 H202
CONECT      C21    4 C17  C20 H211 H212
CONECT      C22    3 C18  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C15  C22  C25
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C25  C29 H301
CONECT      S31    2 C04  C09
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H101    1 N10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    9XK             49
HETNAM     9XK ~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylide
HETNAM   2 9XK ne-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulf
HETNAM   3 9XK anyl]ethanamide
FORMUL      9XK    C22 H18 N4 O2 S3

RESIDUE   9XL     67
CONECT      C13    4 C12  C14  C35  H1
CONECT      C17    2 C16  C18
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C23  N25  O26
CONECT      C28    4 C29  N15  H5   H6
CONECT      C02    3 C07  N03  CL1
CONECT      C04    3 N03  N05  H7
CONECT      C06    3 C07  N05  N10
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  N10  H9
CONECT      C11    4 C12  C37  N10  H10
CONECT      C12    4 C13  C11  H11  H12
CONECT      C14    4 C13  N15  H13  H14
CONECT      C16    4 C17  N15  H15  H16
CONECT      C18    2 C17  C19
CONECT      C19    3 C20  C18  C27
CONECT      C23    3 C22  C24  C27
CONECT      C27    3 C19  C23  H17
CONECT      C29    4 C28  C30  H18  H19
CONECT      C30    4 C29  C32  N31  H20
CONECT      C32    3 C30  O33  O34
CONECT      C35    4 C13  C37  O36  H21
CONECT      C37    4 C11  C35  O38  H22
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N10    3 C06  C09  C11
CONECT      N15    3 C28  C14  C16
CONECT      N25    3 C24  H24  H25
CONECT      N31    3 C30  H26  H27
CONECT      O26    1 C24
CONECT      O33    1 C32
CONECT      O34    2 C32  H29
CONECT      O36    2 C35  H30
CONECT      O38    2 C37  H31
CONECT      CL1    1 C02
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C04
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C35
CONECT      H22    1 C37
CONECT      H24    1 N25
CONECT      H25    1 N25
CONECT      H26    1 N31
CONECT      H27    1 N31
CONECT      H29    1 O34
CONECT      H30    1 O36
CONECT      H31    1 O38
END   
HET    9XL             67
HETNAM     9XL (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[
HETNAM   2 9XL (1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-
HETNAM   3 9XL yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
FORMUL      9XL    C26 H29 Cl N6 O5

RESIDUE   9XM     95
CONECT      N1     3 C4   C5   C33
CONECT      N3     3 C13  S    H1
CONECT      C4     3 N1   N    H2
CONECT      C5     4 N1   C6   H3   H4
CONECT      C6     3 C5   C7   O
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C12  N2   H7
CONECT      C10    4 C11  C9   H8   H9
CONECT      C13    3 N3   O1   O2
CONECT      C15    4 C14  N5   H10  H11
CONECT      C17    4 C16  N4   H12  H13
CONECT      C20    3 C19  C23  N7
CONECT      C21    3 C22  N7   H14
CONECT      C22    3 C21  N8   H15
CONECT      C24    4 C28  C25  N9   H16
CONECT      C26    3 C25  C27  C32
CONECT      C28    4 C24  C27  H17  H18
CONECT      N      2 C4   C3
CONECT      C      3 C1   C35  CL
CONECT      O      1 C6
CONECT      C1     3 C    C2   BR
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C8   C11  O1   H21
CONECT      C14    4 C15  N4   H22  H23
CONECT      C16    4 C17  N5   H24  H25
CONECT      C18    3 N5   N6   O5
CONECT      C19    3 C20  N6   N8
CONECT      C2     3 C1   C3   H26
CONECT      C23    3 C20  N9   O6
CONECT      C25    4 C24  C26  H27  H28
CONECT      C27    3 C26  C28  C29
CONECT      C29    3 C27  C30  H29
CONECT      C3     3 N    C2   C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C26  C31  H32
CONECT      C33    3 N1   C34  O7
CONECT      C34    3 C3   C33  C35
CONECT      C35    3 C    C34  H33
CONECT      C9     4 C10  N2   H34  H35
CONECT      N2     3 C8   C9   H36
CONECT      N4     3 C17  C14  S
CONECT      N5     3 C15  C16  C18
CONECT      N6     3 C18  C19  H38
CONECT      N7     2 C20  C21
CONECT      N8     2 C22  C19
CONECT      N9     3 C24  C23  H39
CONECT      O1     2 C13  C12
CONECT      O2     1 C13
CONECT      O3     1 S
CONECT      O4     1 S
CONECT      O5     1 C18
CONECT      O6     1 C23
CONECT      O7     1 C33
CONECT      S      4 N3   N4   O3   O4
CONECT      BR     1 C1
CONECT      CL     1 C
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C2
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C35
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 N2
CONECT      H38    1 N6
CONECT      H39    1 N9
END   
HET    9XM             95
HETNAM     9XM [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanyli
HETNAM   2 9XM dene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-
HETNAM   3 9XM 3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoy
HETNAM   4 9XM l)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbama
HETNAM   5 9XM te
FORMUL      9XM    C36 H38 Br Cl N10 O8 S

RESIDUE   9XN      9
CONECT      O1     2 P2   H1
CONECT      O4     2 P2   H5
CONECT      P2     4 O1   O4   S3   N5
CONECT      S3     1 P2
CONECT      N5     3 P2   H3   H4
xxCONECT      H1     1 O1
CONECT      H3     1 N5
CONECT      H4     1 N5
xxCONECT      H5     1 O4
END   
HET    9XN              9
HETNAM     9XN Phosphoramidothioic O,O-acid
FORMUL      9XN    H4 N1 O2 P1 S1

RESIDUE   9XP     39
CONECT      C4     4 C5   C6   C7   N2
CONECT      C5     4 C4   H1   H2   H3
CONECT      C6     4 C4   H4   H5   H6
CONECT      N1     2 N2   C3
CONECT      C7     4 C4   H7   H8   H9
CONECT      C8     3 N2   C11  N3
CONECT      N2     3 C4   N1   C8
CONECT      C9     3 N3   N4   H10
CONECT      C10    3 C11  N4   N5
CONECT      C11    3 C8   C10  C3
CONECT      C12    3 C13  C2   H11
CONECT      N3     2 C8   C9
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C    H13
CONECT      N4     2 C9   C10
CONECT      CL     1 C
CONECT      C      3 C14  CL   C1
CONECT      C2     3 C12  C1   N
CONECT      C1     3 C    C2   H14
CONECT      N      3 C2   C3   H15
CONECT      C3     3 N1   C11  N
CONECT      N5     3 C10  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C1
CONECT      H15    1 N
CONECT      H16    1 N5
CONECT      H17    1 N5
END   
HET    9XP             39
HETNAM     9XP 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]py
HETNAM   2 9XP rimidine-3,4-diamine
FORMUL      9XP    C15 H17 Cl1 N6

RESIDUE   9XQ     23
CONECT      CG     3 CD1  CD2  C
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   NE3
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      NH1    3 CE4 HH12 HH11
CONECT      NH2    3 CE4 HH21 HH22
CONECT      C      3 CG   O    OXT
CONECT      O      1 C
CONECT      NE3    3 CE1  CE4  HE3
CONECT      CE4    3 NH1  NH2  NE3
CONECT      HD1    1 CD1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HH12    1 NH1
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT      HE3    1 NE3
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT     HH22    1 NH2
END   
HET    9XQ             23
HETNAM     9XQ [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
FORMUL      9XQ    C8 H10 N3 O2 1+

RESIDUE   9XR     74
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H71N H72N
CONECT      C3N    3 C7N  C2N  C4N
CONECT      C2N    3 C3N  C1N  H2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  C1N H6N1
CONECT      C1N    3 C2N  C6N  N8N
CONECT      C1D    4 O4D  C2D  N8N  H1D
CONECT      O4D    2 C1D  C4D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C4D    4 O4D  C3D  C5D  H4D
CONECT      C5D    4 C4D  O5D H51N H52N
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    2 PN   H1
CONECT      O2N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    2 PA   H2
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H52A H51A
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O4B    2 C4B  C1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N8N    3 C1N  C1D HN8N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H2N    1 C2N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT     H6N1    1 C6N
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H4D    1 C4D
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
xxCONECT      H1     1 O1N
xxCONECT      H2     1 O1A
CONECT     H52A    1 C5B
CONECT     H51A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT     HN8N    1 N8N
END   
HET    9XR             74
HETNAM     9XR [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyo
HETNAM   2 9XR xolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)
HETNAM   3 9XR -3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate
HETNAM   4 9XR  (non-preferred name)
FORMUL      9XR    C22 H29 N7 O14 P2

RESIDUE   9XS     61
CONECT      C11    3 C12  C10  H1
CONECT      C18    4 C2   C19  N3   H2
CONECT      C17    3 O5   C16  O4
CONECT      C6     4 C15  C7   N1   H3
CONECT      O6     1 C20
CONECT      C5     4 C4   N1   H6   H5
CONECT      O5     1 C17
CONECT      C16    3 C17  C3   N3
CONECT      C4     4 C5   C15  S1   H7
CONECT      O4     2 C17  H8
CONECT      C3     4 C16  C2   S1   H24
CONECT      C2     4 C18  C3   C1   H9
CONECT      C15    4 C6   C4   H10  H11
CONECT      C1     4 C2   H12  H14  H13
CONECT      C12    3 C11  C13  C14
CONECT      C19    4 C18  C21  C20  H15
CONECT      C10    3 C11  C9   H16
CONECT      C21    4 C19  C22  O8   H17
CONECT      C22    4 C21  H19  H20  H18
CONECT      C20    3 O6   C19  O7
CONECT      C7     3 C6   O1   N2
CONECT      C8     3 C9   C14  N2
CONECT      C9     3 C10  C8   H21
CONECT      C13    3 C12  O2   O3
CONECT      C14    3 C12  C8   H22
CONECT      O7     2 C20  H26
CONECT      S1     2 C4   C3
CONECT      N1     3 C6   C5   H23
CONECT      O1     1 C7
CONECT      N2     3 C7   C8   H25
CONECT      O2     1 C13
CONECT      O3     2 C13  H29
CONECT      N3     2 C18  C16
CONECT      O8     2 C21  H28
CONECT      H1     1 C11
CONECT      H2     1 C18
CONECT      H3     1 C6
CONECT      H6     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C4
CONECT      H8     1 O4
CONECT      H24    1 C3
CONECT      H9     1 C2
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C1
CONECT      H14    1 C1
CONECT      H13    1 C1
CONECT      H15    1 C19
CONECT      H16    1 C10
CONECT      H17    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H18    1 C22
CONECT      H21    1 C9
CONECT      H22    1 C14
CONECT      H26    1 O7
CONECT      H23    1 N1
CONECT      H25    1 N2
CONECT      H29    1 O3
CONECT      H28    1 O8
END   
HET    9XS             61
HETNAM     9XS (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-
HETNAM   2 9XS 1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carb
HETNAM   3 9XS oxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3
HETNAM   4 9XS ,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FORMUL      9XS    C22 H27 N3 O8 S

RESIDUE   9XT     39
CONECT      N1     3 C7   H1   H2
CONECT      N3     2 N2   N4
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N1   C6   C2
CONECT      C8     4 C4   N2   H5   H6
CONECT      C10    3 C13  C9   N5
CONECT      C13    3 C10  C14  O1
CONECT      C15    3 C14  C16  H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C11    3 N5   N6   N7
CONECT      C12    3 C9   N2   N6
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  O1   H12
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H13
CONECT      C9     3 C10  C12  N4
CONECT      N2     3 N3   C8   C12
CONECT      N4     2 N3   C9
CONECT      N5     2 C10  C11
CONECT      N6     2 C11  C12
CONECT      N7     3 C11  H14  H15
CONECT      O1     2 C13  C16
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C3
CONECT      H14    1 N7
CONECT      H15    1 N7
END   
HET    9XT             39
HETNAM     9XT 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,
HETNAM   2 9XT 2,3]triazolo[4,5-d]pyrimidin-5-amine
FORMUL      9XT    C16 H15 N7 O1

RESIDUE   9XU     53
CONECT      C10    3 C5   N9   O13
CONECT      C15    4 C26  N9   H1   H2
CONECT      C17    4 N7   H3   H4   H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C26    3 C15  C27  C31
CONECT      C28    3 C27  C29  H12
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C1   C5   C11
CONECT      C8     3 N7   N9   O16
CONECT      C11    4 C6   H15  H16  H17
CONECT      C12    3 C1   C18  O14
CONECT      C18    3 C12  C19  C23
CONECT      C19    3 C20  C18  O24
CONECT      C23    3 C22  C18  O25
CONECT      C27    3 C26  C28  H22
CONECT      C29    3 C28  C30  H23
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C26  C30  H25
CONECT      N7     3 C17  C4   C8
CONECT      N9     3 C10  C15  C8
CONECT      O13    1 C10
CONECT      O14    1 C12
CONECT      O16    1 C8
CONECT      O24    1 C19
CONECT      O25    2 C23  H28
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C28
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H28    1 O25
END   
HET    9XU             53
HETNAM     9XU 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1
HETNAM   2 9XU -yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
FORMUL      9XU    C24 H22 N2 O5

RESIDUE   9XV     40
CONECT      C4     3 C5   N3   NAR
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAH
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAJ    4 CAI  H1   H2   H3
CONECT      CAI    4 CAJ  CAK  CAL  NAH
CONECT      CAK    4 CAI  H4   H5   H6
CONECT      CAL    4 CAI  H7   H8   H9
CONECT      NAH    3 C6   CAI  NAG
CONECT      NAG    2 NAH  CAF
CONECT      C2     3 N1   N3   H10
CONECT      NAR    3 C4   H11  H12
CONECT      CAF    3 C5   NAG  CAE
CONECT      CAE    4 CAF  CAD  H13  H14
CONECT      CAD    3 CAE  CAC  CAT
CONECT      CAC    3 CAD  CAB  H15
CONECT      CAB    3 CAC  CL   CAV
CONECT      CL     1 CAB
CONECT      CAV    3 CAB  CAU  H16
CONECT      CAU    3 CAV  CAT  H17
CONECT      CAT    3 CAD  CAU  H18
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 C2
CONECT      H11    1 NAR
CONECT      H12    1 NAR
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAC
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAT
END   
HET    9XV             40
HETNAM     9XV 1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4
HETNAM   2 9XV -d]pyrimidin-4-amine
FORMUL      9XV    C16 H18 Cl1 N5

RESIDUE   9XW     54
CONECT      C13    3 C28  C06  S14
CONECT      C15    3 N16  N27  S14
CONECT      C17    3 N16  N19  O18
CONECT      C20    4 C21  N19  H1   H2
CONECT      C21    4 C20  C22  H3   H4
CONECT      C22    4 C21  C23  C25  O24
CONECT      C26    4 C25  N19  H5   H6
CONECT      C28    3 C13  C03  N27
CONECT      C01    4 O02  H7   H8   H9
CONECT      C03    3 C28  C04  O02
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C13  C05  N07
CONECT      C08    4 C09  N07  H12  H13
CONECT      C09    4 C08  O10  H14  H15
CONECT      C11    4 C12  O10  H16  H17
CONECT      C12    4 C11  N07  H18  H19
CONECT      C23    4 C22  H20  H21  H22
CONECT      C25    4 C22  C26  H23  H24
CONECT      N07    3 C06  C08  C12
CONECT      N16    3 C15  C17  H25
CONECT      N19    3 C17  C20  C26
CONECT      N27    2 C15  C28
CONECT      O02    2 C01  C03
CONECT      O10    2 C09  C11
CONECT      O18    1 C17
CONECT      O24    2 C22  H26
CONECT      S14    2 C13  C15
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N16
CONECT      H26    1 O24
END   
HET    9XW             54
HETNAM     9XW ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)
HETNAM   2 9XW -4-methyl-4-oxidanyl-piperidine-1-carboxamide
FORMUL      9XW    C19 H26 N4 O4 S1

RESIDUE   9XX    116
CONECT      C21    4 C20  C22  H1   H2
CONECT      C23    4 C22  C24  H3   H4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C13    4 C14  C12  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 C14  O    O6
CONECT      C16    4 C17  O    H17  H18
CONECT      C17    4 C16  C37  O1   H19
CONECT      O      2 C15  C16
CONECT      C10    4 C11  C9   H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C18    3 C19  O1   O2
CONECT      C19    4 C18  C20  H24  H25
CONECT      C20    4 C21  C19  H26  H27
CONECT      C22    4 C21  C23  H28  H29
CONECT      C24    4 C23  C25  H30  H31
CONECT      C25    4 C24  C26  H32  H33
CONECT      C26    4 C25  C27  H34  H35
CONECT      C27    4 C26  C28  C36  H36
CONECT      C28    4 C27  C29  H37  H38
CONECT      C29    4 C28  C30  H39  H40
CONECT      C30    4 C29  H41  H42  C31
CONECT      C36    4 C27  H44  H45  H46
CONECT      C37    4 C17  H47  H48  H49
CONECT      C5     4 C6   H50  H51  C4
CONECT      C9     4 C8   C10  H53  H54
CONECT      O1     2 C17  C18
CONECT      O2     1 C18
CONECT      O6     1 C15
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C36
CONECT      H47    1 C37
CONECT      H48    1 C37
CONECT      H49    1 C37
CONECT      H50    1 C5
CONECT      H51    1 C5
CONECT      H53    1 C9
CONECT      H54    1 C9
CONECT      C4     4 C5   C3   H43  H52
CONECT      C3     4 C4   C2   H55  H56
CONECT      C2     4 C3   C1   H57  H58
CONECT      C1     4 C2   H59  H60  C
CONECT      C31    4 C30  C32  H62  H63
CONECT      C32    4 C31  C33  H64  H65
CONECT      C33    4 C32  C34  H66  H67
CONECT      C34    4 C33  C35  H68  H69
CONECT      C35    4 C34  H70  H71  H72
CONECT      H43    1 C4
CONECT      H52    1 C4
CONECT      H55    1 C3
CONECT      H56    1 C3
CONECT      H57    1 C2
CONECT      H58    1 C2
CONECT      H59    1 C1
CONECT      H60    1 C1
CONECT      H62    1 C31
CONECT      H63    1 C31
CONECT      H64    1 C32
CONECT      H65    1 C32
CONECT      H66    1 C33
CONECT      H67    1 C33
CONECT      H68    1 C34
CONECT      H69    1 C34
CONECT      H70    1 C35
CONECT      H71    1 C35
CONECT      H72    1 C35
CONECT      C      4 C1   H61  H73  H74
CONECT      H61    1 C
CONECT      H73    1 C
CONECT      H74    1 C
END   
HET    9XX            116
HETSYN     9XX (S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecano
HETSYN   2 9XX ate
HETNAM     9XX (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methylocta
HETNAM   2 9XX decanoate
FORMUL      9XX    C38 H74 O4

RESIDUE   9XY     55
CONECT      CBC    4 NBB  H1   H2   H3
CONECT      NBB    3 CBC  CBA  H4
CONECT      CBA    4 NBB  CAZ  H6   H7
CONECT      CAZ    4 CBA  OAY  H8   H9
CONECT      OAY    2 CAZ  CAN
CONECT      CAN    3 OAY  CAM  CAO
CONECT      CAM    3 CAN  CAL  H10
CONECT      CAL    3 CAM  CAI  H11
CONECT      CAO    3 CAN  CAP  H12
CONECT      CAP    3 CAO  CAI  H13
CONECT      CAI    3 CAL  CAP  CAH
CONECT      CAH    3 CAI  CAE  CAJ
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H14
CONECT      CAC    3 CAD  CAB  H15
CONECT      CAB    3 CAC  OAG  CAA
CONECT      OAG    2 CAB  H16
CONECT      CAA    3 CAB  CAF  H17
CONECT      CAF    3 CAE  CAA  H18
CONECT      CAJ    3 CAH  CAQ  CAR
CONECT      CAQ    4 CAJ  CAS  H19  H20
CONECT      CAS    4 CAQ  H21  H22  H23
CONECT      CAR    3 CAJ  CAT  CAX
CONECT      CAT    3 CAR  CAU  H24
CONECT      CAU    3 CAT  CAV  H25
CONECT      CAV    3 CAU  CAW  H26
CONECT      CAW    3 CAV  CAX  H27
CONECT      CAX    3 CAR  CAW  H28
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 NBB
CONECT      H6     1 CBA
CONECT      H7     1 CBA
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 CAM
CONECT      H11    1 CAL
CONECT      H12    1 CAO
CONECT      H13    1 CAP
CONECT      H14    1 CAD
CONECT      H15    1 CAC
CONECT      H16    1 OAG
CONECT      H17    1 CAA
CONECT      H18    1 CAF
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CAV
CONECT      H27    1 CAW
CONECT      H28    1 CAX
END   
HET    9XY             55
HETSYN     9XY 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut
HETSYN   2 9XY -1-en-1-yl]phenol
HETNAM     9XY Endoxifen
FORMUL      9XY    C25 H27 N1 O2

RESIDUE   9XZ     28
CONECT      C1     3 C4   C6   H1
CONECT      C2     3 C7   C8   H2
CONECT      C3     3 C7   N12  H3
CONECT      C4     3 C1   S18  H4
CONECT      C5     3 C6   S18  H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C2   C3   C6
CONECT      C8     3 C2   C9   C10
CONECT      C9     3 C8   N12  N17
CONECT      C10    3 C8   N13  N14
CONECT      C11    4 N16 H111 H112 H113
CONECT      N12    2 C3   C9
CONECT      N13    2 C10  N15
CONECT      N14    2 C10  N16
CONECT      N15    2 N13  N16
CONECT      N16    3 C11  N14  N15
CONECT      N17    3 C9  H171 H172
CONECT      S18    2 C4   C5
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    9XZ             28
HETNAM     9XZ 3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine
FORMUL      9XZ    C11 H10 N6 S1

RESIDUE   9Y0    125
CONECT      N      3 C4   H1   H2
CONECT      C      4 C1   O5   H4   H5
CONECT      O      1 P
CONECT      C1     4 C    C2   O7   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C2     4 C1   O3   H25  H26
CONECT      C20    4 C19  C37  H27  H28
CONECT      C21    3 C22  O6   O7
CONECT      C22    4 C21  C23  H29  H30
CONECT      C23    4 C22  C24  H31  H32
CONECT      C24    4 C23  C25  H33  H34
CONECT      C25    4 C24  C26  H35  H36
CONECT      C26    4 C25  C27  H37  H38
CONECT      C27    4 C26  C28  H39  H40
CONECT      C28    4 C27  C29  H41  H42
CONECT      C29    4 C28  C30  H43  H44
CONECT      C3     4 C4   O1   H45  H46
CONECT      C30    4 C29  C31  H47  H48
CONECT      C31    4 C30  C32  H49  H50
CONECT      C32    4 C31  C33  H51  H52
CONECT      C33    4 C32  C34  H53  H54
CONECT      C34    4 C33  C35  H55  H56
CONECT      C35    4 C34  C36  H57  H58
CONECT      C36    4 C35  H59  H60  H61
CONECT      C37    4 C20  C38  H62  H63
CONECT      C38    4 C37  H64  H65  H66
CONECT      C4     4 N    C3   H67  H68
CONECT      C5     3 C6   O4   O5
CONECT      C6     4 C5   C7   H69  H70
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H73  H74
CONECT      C9     4 C10  C8   H75  H76
CONECT      O1     2 C3   P
CONECT      O2     2 P    H77
CONECT      O3     2 C2   P
CONECT      O4     1 C5
CONECT      O5     2 C    C5
CONECT      O6     1 C21
CONECT      O7     2 C1   C21
CONECT      P      4 O    O1   O2   O3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C29
CONECT      H44    1 C29
CONECT      H45    1 C3
CONECT      H46    1 C3
CONECT      H47    1 C30
CONECT      H48    1 C30
CONECT      H49    1 C31
CONECT      H50    1 C31
CONECT      H51    1 C32
CONECT      H52    1 C32
CONECT      H53    1 C33
CONECT      H54    1 C33
CONECT      H55    1 C34
CONECT      H56    1 C34
CONECT      H57    1 C35
CONECT      H58    1 C35
CONECT      H59    1 C36
CONECT      H60    1 C36
CONECT      H61    1 C36
CONECT      H62    1 C37
CONECT      H63    1 C37
CONECT      H64    1 C38
CONECT      H65    1 C38
CONECT      H66    1 C38
CONECT      H67    1 C4
CONECT      H68    1 C4
CONECT      H69    1 C6
CONECT      H70    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C8
CONECT      H74    1 C8
CONECT      H75    1 C9
CONECT      H76    1 C9
xxCONECT      H77    1 O2
END   
HET    9Y0            125
HETNAM     9Y0 (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(pal
HETNAM   2 9Y0 mitoyloxy)propyl (E)-octadec-9-enoate
FORMUL      9Y0    C39 H76 N1 O8 P1

RESIDUE   9Y1     31
CONECT      C11    3 C13  C10  F12
CONECT      C13    3 C11  C14  H1
CONECT      C14    3 C13  C08  H2
CONECT      N15    2 C07  N16
CONECT      C17    3 N16  N18  S24
CONECT      C19    3 C20  C23  N18
CONECT      C20    3 C19  O21  O22
CONECT      C23    3 C19  S24  H3
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C02  C06  N16
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 N15  C06  C08
CONECT      C08    3 C14  C07  C09
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C11  C09  H6
CONECT      F12    1 C11
CONECT      N16    3 N15  C17  C05
CONECT      N18    2 C17  C19
CONECT      O21    2 C20  H7
CONECT      O22    1 C20
CONECT      S24    2 C17  C23
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C23
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 O21
END   
HET    9Y1             31
HETNAM     9Y1 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-
HETNAM   2 9Y1 yl]-1,3-thiazole-4-carboxylic acid
FORMUL      9Y1    C14 H7 F4 N3 O2 S1

RESIDUE   9Y2     41
CONECT      C10    3 C09  C12  F11
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C09  C14  F16
CONECT      C17    3 C13  N19  O18
CONECT      C20    3 N19  N21  S24
CONECT      C22    3 C23  N21  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  H8   H9   H10
CONECT      C05    4 C02  C06  H11  H12
CONECT      C06    3 C05  N08  O07
CONECT      C09    3 C10  C15  N08
CONECT      C12    3 C10  C13  H13
CONECT      C14    3 C13  C15  H14
CONECT      C23    3 C22  S24  H15
CONECT      F11    1 C10
CONECT      F16    1 C15
CONECT      N08    3 C06  C09  H16
CONECT      N19    3 C17  C20  H17
CONECT      N21    2 C20  C22
CONECT      O07    1 C06
CONECT      O18    1 C17
CONECT      S24    2 C20  C23
CONECT      H1     1 C22
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C23
CONECT      H16    1 N08
CONECT      H17    1 N19
END   
HET    9Y2             41
HETNAM     9Y2 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(
HETNAM   2 9Y2 1,3-thiazol-2-yl)benzamide
FORMUL      9Y2    C16 H17 F2 N3 O2 S1

RESIDUE   9Y3     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C5   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   O10  H8
CONECT      O10    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
END   
HET    9Y3             18
HETSYN     9Y3 Cis-Cinnamaldehyde
HETNAM     9Y3 (2Z)-3-phenylprop-2-enal
FORMUL      9Y3    C9 H8 O1

RESIDUE   9Y4     37
CONECT      C02    3 C12  N03  O01
CONECT      C04    4 C05  N03  H1   H2
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C10
CONECT      C09    4 C08  H5   H6   H7
CONECT      C10    3 C08  C11  H8
CONECT      C11    3 C05  C10  H9
CONECT      C12    4 C02  N13  H10  H11
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C14  C18  H16
CONECT      N03    3 C02  C04  H17
CONECT      N13    3 C12  C14  H18
CONECT      O01    1 C02
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N03
CONECT      H18    1 N13
END   
HET    9Y4             37
HETNAM     9Y4 N-[(4-methylphenyl)methyl]-N~2~-phenylglycinamide
FORMUL      9Y4    C16 H18 N2 O

RESIDUE   9Y5     35
CONECT      CAT    4 CAK  H1   H2   H3
CONECT      CAK    3 CAT  NAL  CAI
CONECT      NAL    2 CAK  NAM
CONECT      CAI    3 CAK  NAH  CAJ
CONECT      NAH    3 CAI  SAG  H4
CONECT      SAG    4 NAH  OAV  OAW  CAD
CONECT      OAV    1 SAG
CONECT      OAW    1 SAG
CONECT      CAD    3 SAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H5
CONECT      CAB    3 CAC  CAA  H6
CONECT      CAA    3 CAB  CAF  H7
CONECT      CAF    3 CAA  CAE  H8
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    3 CAI  CAE  NAM
CONECT      NAM    3 NAL  CAJ  CAN
CONECT      CAN    3 NAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  H9
CONECT      CAP    3 CAO  CL1  CAQ
CONECT      CL1    1 CAP
CONECT      CAQ    3 CAP  CAR  H10
CONECT      CAR    3 CAQ  CAS  H11
CONECT      CAS    3 CAN  CAR  H12
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAT
CONECT      H4     1 NAH
CONECT      H5     1 CAC
CONECT      H6     1 CAB
CONECT      H7     1 CAA
CONECT      H8     1 CAF
CONECT      H9     1 CAO
CONECT      H10    1 CAQ
CONECT      H11    1 CAR
CONECT      H12    1 CAS
END   
HET    9Y5             35
HETNAM     9Y5 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]b
HETNAM   2 9Y5 enzothiazine 5,5-dioxide
FORMUL      9Y5    C16 H12 Cl1 N3 O2 S1

RESIDUE   9Y6     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C5   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   O10  H8
CONECT      O10    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
END   
HET    9Y6             18
HETSYN     9Y6 Trans-Cinnamaldehyde
HETNAM     9Y6 (2E)-3-phenylprop-2-enal
FORMUL      9Y6    C9 H8 O1

RESIDUE   9Y7     47
CONECT      C10    3 C11  C09  C15
CONECT      C11    3 C10  O12  N13
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  F20  C21
CONECT      C22    3 C16  C21  H2
CONECT      C26    3 C27  C29  N25
CONECT      C27    3 C26  S28  H3
CONECT      C29    3 C26  O30  O31
CONECT      N01    3 S02  H4   H5
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 S02  C06  C33
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  C32
CONECT      C09    4 C10  C08  H8   H9
CONECT      O12    2 C11  H15
CONECT      N13    3 C11  N14  C24
CONECT      N14    2 N13  C15
CONECT      C15    3 C10  N14  C16
CONECT      C16    3 C22  C15  C17
CONECT      C17    3 C18  C16  H11
CONECT      F20    1 C19
CONECT      C21    3 C19  C22  F23
CONECT      F23    1 C21
CONECT      C24    3 N13  N25  S28
CONECT      N25    2 C26  C24
CONECT      S28    2 C27  C24
CONECT      O30    1 C29
CONECT      O31    2 C29  H12
CONECT      C32    3 C08  C33  H13
CONECT      C33    3 C05  C32  H14
CONECT      H1     1 C18
CONECT      H2     1 C22
CONECT      H3     1 C27
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H11    1 C17
CONECT      H12    1 O31
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 O12
END   
HET    9Y7             47
HETNAM     9Y7 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphen
HETNAM   2 9Y7 yl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic a
HETNAM   3 9Y7 cid
FORMUL      9Y7    C20 H14 F2 N4 O5 S2

RESIDUE   9Y8     35
CONECT      CAK    4 NAP  H1   H2   H3
CONECT      NAP    3 CAK  CAO  SAQ
CONECT      CAO    3 NAP  CAN  CAJ
CONECT      SAQ    4 NAP  OAL  OAM  CAT
CONECT      OAL    1 SAQ
CONECT      OAM    1 SAQ
CONECT      CAT    3 SAQ  CAU  CAS
CONECT      CAU    3 CAT  CAV  H4
CONECT      CAV    3 CAU  CAW  H5
CONECT      CAW    3 CAV  CAR  H6
CONECT      CAR    3 CAW  CAS  H7
CONECT      CAS    3 CAT  CAR  CAN
CONECT      CAN    3 CAO  CAS  NAH
CONECT      NAH    3 CAN  NAI  H8
CONECT      NAI    2 NAH  CAJ
CONECT      CAJ    3 CAO  NAI  CAG
CONECT      CAG    3 CAJ  CAB  CAF
CONECT      CAB    3 CAG  CAC  H9
CONECT      CAC    3 CAB  CAD  H10
CONECT      CAD    3 CAC  FAA  CAE
CONECT      FAA    1 CAD
CONECT      CAE    3 CAD  CAF  H11
CONECT      CAF    3 CAG  CAE  H12
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAU
CONECT      H5     1 CAV
CONECT      H6     1 CAW
CONECT      H7     1 CAR
CONECT      H8     1 NAH
CONECT      H9     1 CAB
CONECT      H10    1 CAC
CONECT      H11    1 CAE
CONECT      H12    1 CAF
END   
HET    9Y8             35
HETNAM     9Y8 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]b
HETNAM   2 9Y8 enzothiazine 5,5-dioxide
FORMUL      9Y8    C16 H12 F1 N3 O2 S1

RESIDUE   9Y9     67
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   F5
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C7   H4
CONECT      F5     1 C2
CONECT      C6     3 C3   C7   C9
CONECT      C7     3 C4   C6   S8
CONECT      S8     4 C7   N10  O15  O16
CONECT      C9     4 C6   C11  H9   H9A
CONECT      N10    3 S8   C12  C14
CONECT      C11    4 C9   C12  C13  H11
CONECT      C12    4 N10  C11  H12 H12A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 N10  C17  H14 H14A
CONECT      O15    1 S8
CONECT      O16    1 S8
CONECT      C17    4 C14  C18  O30  H17
CONECT      C18    4 C17  N19  C20  H18
CONECT      N19    3 C18  C27 HN19
CONECT      C20    4 C18  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 N19  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C31
CONECT      O30    2 C17 HO30
CONECT      C31    4 O29  C32  C33  C34
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C31  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HO30    1 O30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    9Y9             67
HETNAM     9Y9 tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxi
HETNAM   2 9Y9 do-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1
HETNAM   3 9Y9 -phenylbutan-2-yl}carbamate
FORMUL      9Y9    C25 H33 F1 N2 O5 S1

RESIDUE   9YA     66
CONECT      C21    3 C20  C22  C25
CONECT      C20    3 C21  C19  H1
CONECT      C19    3 C20  C18  C24
CONECT      C22    3 C21  C23  H2
CONECT      C23    3 C22  C24  H3
CONECT      C12    4 C13  C11  H4   H5
CONECT      C13    4 C12  C15  C14  H6
CONECT      C18    3 C19  C10  N17
CONECT      C15    4 C13  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C05    3 C06  C40  S02
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C06  C08  H12
CONECT      C08    3 C07  C09  C39
CONECT      C09    4 C08  C10  H13  H14
CONECT      C10    3 C18  C09  C11
CONECT      C11    3 C12  C10  N16
CONECT      C24    3 C19  C23  H15
CONECT      C25    3 C21  C26  C30
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C25  C29  H20
CONECT      C31    3 N16  N32  S35
CONECT      C33    3 C34  C36  N32
CONECT      C34    3 C33  S35  H21
CONECT      C36    3 C33  O37  O38
CONECT      C39    3 C08  C40  H22
CONECT      C40    3 C05  C39  H23
CONECT      N01    3 S02  H24  H25
CONECT      N16    3 C11  C31  N17
CONECT      N17    2 C18  N16
CONECT      N32    2 C31  C33
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      O37    2 C36  H26
CONECT      O38    1 C36
CONECT      S02    4 C05  N01  O03  O04
CONECT      S35    2 C31  C34
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C24
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C34
CONECT      H22    1 C39
CONECT      H23    1 C40
CONECT      H24    1 N01
CONECT      H25    1 N01
CONECT      H26    1 O37
END   
HET    9YA             66
HETNAM     9YA 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4
HETNAM   2 9YA -sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-
HETNAM   3 9YA 4-carboxylic acid
FORMUL      9YA    C30 H26 N4 O4 S2

RESIDUE   9YB     71
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C12  H2
CONECT      C6     3 C11  C7   C3
CONECT      C11    3 C6   C10  C12
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C12    3 C5   C11  C13
CONECT      C13    4 C12  N14  H7   H8
CONECT      C3     3 C4   C6   O2
CONECT      C1     4 O2   H9   H10  H11
CONECT      O2     2 C3   C1
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H13  H14
CONECT      C16    3 C15  C19  C25
CONECT      C17    4 N14  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21  N24
CONECT      C21    4 N20  C22  H19  H20
CONECT      C22    4 C21  O23  H21  H22
CONECT      O23    2 C22  H23
CONECT      N24    2 N20  C25
CONECT      C25    3 C16  N24  C26
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H24
CONECT      C29    4 N28  C30  C31  H25
CONECT      C30    4 C29  C37  H26  H27
CONECT      C37    3 C30  O39  O38
CONECT      O39    1 C37
CONECT      O38    2 C37  H28
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C31  C35  H33
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H24    1 N28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 O38
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
END   
HET    9YB             71
HETNAM     9YB (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-
HETNAM   2 9YB 1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3
HETNAM   3 9YB -yl]carbonylamino]-3-phenyl-propanoic acid
FORMUL      9YB    C30 H32 N4 O5

RESIDUE   9YD     29
CONECT      C2     3 C3   F1   C7
CONECT      C3     3 C2   C4   F8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H2
CONECT      C12    3 C13  N11  O14
CONECT      C13    3 C12  C9   H3
CONECT      C15    3 N11  S16  N19
CONECT      O21    2 C20  H5
CONECT      F1     1 C2
CONECT      C7     3 C2   C6   H6
CONECT      F8     1 C3
CONECT      C9     3 C5   C13  N10
CONECT      N10    2 C9   N11
CONECT      N11    3 C12  C15  N10
CONECT      O14    2 C12  H4
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  H7
CONECT      C18    3 C17  N19  C20
CONECT      N19    2 C15  C18
CONECT      C20    3 O21  C18  O22
CONECT      O22    1 C20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H5     1 O21
CONECT      H6     1 C7
CONECT      H7     1 C17
CONECT      H4     1 O14
END   
HET    9YD             29
HETNAM     9YD 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,
HETNAM   2 9YD 3-thiazole-4-carboxylic acid
FORMUL      9YD    C13 H7 F2 N3 O3 S1

RESIDUE   9YE     52
CONECT      C1     3 C2   C6   H1
CONECT      C10    3 C11  C12  N1
CONECT      C11    3 C10  C15  C8
CONECT      C12    4 C10  C13  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    3 C11  C14  O2
CONECT      C16    4 C20  O3   H8   H9
CONECT      C17    4 C18  C19  N1   H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C2     3 C1   C3   H17
CONECT      C20    3 C16  C21  H18
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  H19  H20  H21
CONECT      C23    4 C21  H22  H23  H24
CONECT      C3     3 C2   C4   H25
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C9
CONECT      C7     3 C5   C8   N1
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C6   C8   O1
CONECT      N1     3 C10  C17  C7
CONECT      O1     1 C9
CONECT      O2     1 C15
CONECT      O3     2 C16  C4
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C3
END   
HET    9YE             52
HETNAM     9YE 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}
HETNAM   2 9YE -indeno[1,2-b]indole-9,10-dione
FORMUL      9YE    C23 H25 N1 O3

RESIDUE   9YF    143
CONECT      P      4 O1   O2   O    O8
CONECT      O1     2 P    H1
CONECT      O2     2 P    C2
CONECT      O3     2 C3   H2
CONECT      O4     2 C4   H3
CONECT      C      4 C1   C24  O9   H4
CONECT      O      2 P    C1
CONECT      C1     4 C    O    H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C2     4 O2   C3   C7   H27
CONECT      C20    4 C19  C21  H28  H29
CONECT      C21    4 C20  C22  H30  H31
CONECT      C22    4 C21  C23  H32  H33
CONECT      C23    4 C22  H34  H35  H36
CONECT      C24    4 C    O11  H37  H38
CONECT      C25    3 C26  O11  O12
CONECT      C26    4 C25  C27  H39  H40
CONECT      C27    4 C26  C28  H41  H42
CONECT      C28    4 C27  C29  H43  H44
CONECT      C29    4 C28  C30  H45  H46
CONECT      C3     4 O3   C2   C4   H47
CONECT      C30    4 C29  C31  H48  H49
CONECT      C31    4 C30  C32  H50  H51
CONECT      C32    4 C31  C33  H52  H53
CONECT      C33    4 C32  C34  C35  H54
CONECT      C34    4 C33  H55  H56  H57
CONECT      C35    4 C33  C36  H58  H59
CONECT      C36    4 C35  C37  H60  H61
CONECT      C37    4 C36  C38  H62  H63
CONECT      C38    4 C37  C39  H64  H65
CONECT      C39    4 C38  C40  H66  H67
CONECT      C4     4 O4   C3   C5   H68
CONECT      C40    4 C39  C41  H69  H70
CONECT      C41    4 C40  C42  H71  H72
CONECT      C42    4 C41  C43  H73  H74
CONECT      C43    4 C42  H75  H76  H77
CONECT      C5     4 C4   C6   O5   H78
CONECT      C6     4 C5   C7   O6   H79
CONECT      C7     4 C2   C6   O7   H80
CONECT      C8     3 C9   O10  O9
CONECT      C9     4 C10  C8   H81  H82
CONECT      O10    1 C8
CONECT      O11    2 C24  C25
CONECT      O12    1 C25
CONECT      O5     2 C5   H83
CONECT      O6     2 C6   H84
CONECT      O7     2 C7   H85
CONECT      O8     1 P
CONECT      O9     2 C    C8
xxCONECT      H1     1 O1
CONECT      H2     1 O3
CONECT      H3     1 O4
CONECT      H4     1 C
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C2
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H38    1 C24
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 C28
CONECT      H44    1 C28
CONECT      H45    1 C29
CONECT      H46    1 C29
CONECT      H47    1 C3
CONECT      H48    1 C30
CONECT      H49    1 C30
CONECT      H50    1 C31
CONECT      H51    1 C31
CONECT      H52    1 C32
CONECT      H53    1 C32
CONECT      H54    1 C33
CONECT      H55    1 C34
CONECT      H56    1 C34
CONECT      H57    1 C34
CONECT      H58    1 C35
CONECT      H59    1 C35
CONECT      H60    1 C36
CONECT      H61    1 C36
CONECT      H62    1 C37
CONECT      H63    1 C37
CONECT      H64    1 C38
CONECT      H65    1 C38
CONECT      H66    1 C39
CONECT      H67    1 C39
CONECT      H68    1 C4
CONECT      H69    1 C40
CONECT      H70    1 C40
CONECT      H71    1 C41
CONECT      H72    1 C41
CONECT      H73    1 C42
CONECT      H74    1 C42
CONECT      H75    1 C43
CONECT      H76    1 C43
CONECT      H77    1 C43
CONECT      H78    1 C5
CONECT      H79    1 C6
CONECT      H80    1 C7
CONECT      H81    1 C9
CONECT      H82    1 C9
CONECT      H83    1 O5
CONECT      H84    1 O6
CONECT      H85    1 O7
END   
HET    9YF            143
HETNAM     9YF (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,
HETNAM   2 9YF 5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]
HETNAM   3 9YF oxy}propyl (9S)-9-methyloctadecanoate
FORMUL      9YF    C44 H85 O13 P1

RESIDUE   9YG     44
CONECT      C4     3 C5   N3   NAK
CONECT      C5     3 C4   C6   CAM
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  CAD  NAE
CONECT      CAC    4 CAB  H4   H5   H6
CONECT      CAD    4 CAB  H7   H8   H9
CONECT      NAE    3 C6   CAB  NAX
CONECT      NAX    2 NAE  CAM
CONECT      C2     3 N1   N3   H10
CONECT      NAK    3 C4   H11  H12
CONECT      CAM    3 C5   NAX  CAN
CONECT      CAN    4 CAM  CAO  H13  H14
CONECT      CAO    3 CAN  CAS  CAP
CONECT      CAS    3 CAO  CAT  CAR
CONECT      CAT    3 CAS  CAU  H15
CONECT      CAU    3 CAT  CAV  H16
CONECT      CAV    3 CAU  CAW  H17
CONECT      CAW    3 CAV  CAR  H18
CONECT      CAR    3 CAS  CAW  NAQ
CONECT      NAQ    3 CAR  CAP  H19
CONECT      CAP    3 CAO  NAQ  H20
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 C2
CONECT      H11    1 NAK
CONECT      H12    1 NAK
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 CAV
CONECT      H18    1 CAW
CONECT      H19    1 NAQ
CONECT      H20    1 CAP
END   
HET    9YG             44
HETNAM     9YG 1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-
HETNAM   2 9YG d]pyrimidin-4-amine
FORMUL      9YG    C18 H20 N6

RESIDUE   9YH     59
CONECT      CBC    4 OAX  H1   H2   H3
CONECT      OAX    2 CBC  CAR
CONECT      CAR    3 OAX  CAS  CAQ
CONECT      CAS    3 CAR  OAY  CAG
CONECT      OAY    2 CAS  H4
CONECT      CAQ    3 CAR  CAE  H5
CONECT      CAE    3 CAQ  CAF  H6
CONECT      CAF    3 CAE  CAG  H7
CONECT      CAG    3 CAS  CAF  CAH
CONECT      CAH    4 CAG  N    H8   H9
CONECT      N      3 CAH  CA   CAJ
CONECT      CA     4 N    C    H11  H12
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H13
CONECT      O      1 C
CONECT      CAJ    4 N    CAK  H14  H15
CONECT      CAK    4 CAJ  NAL  H16  H17
CONECT      NAL    3 CAK  CAT  CAM
CONECT      CAT    4 NAL  CAZ  H19  H20
CONECT      CAZ    3 CAT  OBD  OBA
CONECT      OBD    2 CAZ  H21
CONECT      OBA    1 CAZ
CONECT      CAM    4 NAL  CAN  H22  H23
CONECT      CAN    3 CAM  CAO  CAU
CONECT      CAO    3 CAN  CAP  H24
CONECT      CAP    3 CAO  CAW  H25
CONECT      CAW    3 CAP  CAV  H26
CONECT      CAV    3 CAW  CAU  H27
CONECT      CAU    3 CAN  CAV  SBB
CONECT      SBB    2 CAU  CBE
CONECT      CBE    4 SBB  H28  H29  H30
CONECT      H1     1 CBC
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 OAY
CONECT      H5     1 CAQ
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 OXT
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 OBD
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAO
CONECT      H25    1 CAP
CONECT      H26    1 CAW
CONECT      H27    1 CAV
CONECT      H28    1 CBE
CONECT      H29    1 CBE
CONECT      H30    1 CBE
END   
HET    9YH             59
HETNAM     9YH 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-pheny
HETNAM   2 9YH l)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]am
HETNAM   3 9YH ino]ethanoic acid
FORMUL      9YH    C22 H28 N2 O6 S1

RESIDUE   9YI     56
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  N17
CONECT      C15    3 C10  C14  C23
CONECT      C22    4 N17  H1   H2   H3
CONECT      C26    4 C25  C27  H4   H5
CONECT      C28    3 C27  C29  H6
CONECT      C1     4 C2   C6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C10  C5   O24
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C14  N18  O20
CONECT      C19    3 N17  N18  O21
CONECT      C23    4 C15  H17  H18  H19
CONECT      C25    4 C26  N18  H20  H21
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C29  C31  H23
CONECT      C31    3 C30  C32  H24
CONECT      C32    3 C27  C31  H25
CONECT      N17    3 C13  C22  C19
CONECT      N18    3 C16  C19  C25
CONECT      O7     2 C6   H26
CONECT      O8     1 C4
CONECT      O20    1 C16
CONECT      O21    1 C19
CONECT      O24    1 C9
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 O7
END   
HET    9YI             56
HETNAM     9YI 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1
HETNAM   2 9YI -yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
FORMUL      9YI    C25 H24 N2 O5

RESIDUE   9YJ     38
CONECT      C4     3 C5   N3   NAR
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 C5   N1   NAH
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAJ    4 CAI  H1   H2   H3
CONECT      CAI    4 CAJ  CAK  CAL  NAH
CONECT      CAK    4 CAI  H4   H5   H6
CONECT      CAL    4 CAI  H7   H8   H9
CONECT      NAH    3 C6   CAI  NAG
CONECT      NAG    2 NAH  CAF
CONECT      C2     3 N1   N3   H11
CONECT      NAR    3 C4   H12  H13
CONECT      CAF    3 C5   NAG  SAE
CONECT      SAE    2 CAF  CAD
CONECT      CAD    3 SAE  CAC  CAT
CONECT      CAC    3 CAD  CAB  H15
CONECT      CAB    3 CAC  CL   CAV
CONECT      CL     1 CAB
CONECT      CAV    3 CAB  CAU  H16
CONECT      CAU    3 CAV  CAT  H17
CONECT      CAT    3 CAD  CAU  H18
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H11    1 C2
CONECT      H12    1 NAR
CONECT      H13    1 NAR
CONECT      H15    1 CAC
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAT
END   
HET    9YJ             38
HETNAM     9YJ 1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3
HETNAM   2 9YJ ,4-d]pyrimidin-4-amine
FORMUL      9YJ    C15 H16 Cl1 N5 S1

RESIDUE   9YK     56
CONECT      OAX    2 CAR  H1
CONECT      CAR    3 OAX  CAS  CAQ
CONECT      CAS    3 CAR  OAY  CAG
CONECT      OAY    2 CAS  H2
CONECT      CAQ    3 CAR  CAE  H3
CONECT      CAE    3 CAQ  CAF  H4
CONECT      CAF    3 CAE  CAG  H5
CONECT      CAG    3 CAS  CAF  CAH
CONECT      CAH    4 CAG  N    H6   H7
CONECT      N      3 CAH  CA   CAJ
CONECT      CA     4 N    C    H9   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H11
CONECT      O      1 C
CONECT      CAJ    4 N    CAK  H12  H13
CONECT      CAK    4 CAJ  NAL  H14  H15
CONECT      NAL    3 CAK  CAT  CAM
CONECT      CAT    4 NAL  CAZ  H17  H18
CONECT      CAZ    3 CAT  OBD  OBA
CONECT      OBD    2 CAZ  H19
CONECT      OBA    1 CAZ
CONECT      CAM    4 NAL  CAN  H20  H21
CONECT      CAN    3 CAM  CAO  CAU
CONECT      CAO    3 CAN  CAP  H22
CONECT      CAP    3 CAO  CAW  H23
CONECT      CAW    3 CAP  CAV  H24
CONECT      CAV    3 CAW  CAU  H25
CONECT      CAU    3 CAN  CAV  SBB
CONECT      SBB    2 CAU  CBE
CONECT      CBE    4 SBB  H26  H27  H28
CONECT      H1     1 OAX
CONECT      H2     1 OAY
CONECT      H3     1 CAQ
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H9     1 CA
CONECT      H10    1 CA
CONECT      H11    1 OXT
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 OBD
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAO
CONECT      H23    1 CAP
CONECT      H24    1 CAW
CONECT      H25    1 CAV
CONECT      H26    1 CBE
CONECT      H27    1 CBE
CONECT      H28    1 CBE
END   
HET    9YK             56
HETNAM     9YK 2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoe
HETNAM   2 9YK thyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]
HETNAM   3 9YK ethanoic acid
FORMUL      9YK    C21 H26 N2 O6 S1

RESIDUE   9YL     18
CONECT      C1     3 C2   O1   OXT
CONECT      O2     2 C2   H1
CONECT      C3     4 C2   H2   H3   H4
CONECT      C7     4 C8   OXT  H5   H6
CONECT      C8     4 C7   H7   H8   H9
CONECT      C2     4 C1   O2   C3   H10
CONECT      O1     1 C1
CONECT      OXT    2 C1   C7
CONECT      H1     1 O2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C2
END   
HET    9YL             18
HETSYN     9YL Ethyl lactate
HETNAM     9YL ethyl (2R)-2-oxidanylpropanoate
FORMUL      9YL    C5 H10 O3

RESIDUE   9YM     50
CONECT      O2P    2 P    H1
CONECT      P      4 O2P  O3P  O1P  O4P
CONECT      O3P    2 P    H2
CONECT      O1P    1 P
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H3   H4
CONECT      C5     3 C5A  C4   C6
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4   ND1  H5   H6
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H27
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H8   H9   H10
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H11
CONECT      OD4    2 CD4  H12
CONECT      CD4    4 OD4  CD5  CD3  H13
CONECT      CD5    4 CD4  OD5  CD6  H14
CONECT      OD5    2 CD5  H15
CONECT      CD6    4 CD5  OD6  CD1  H16
CONECT      OD6    2 CD6  H17
CONECT      CD3    4 CD4  ND3  CD2  H18
CONECT      ND3    3 CD3  H19  H20
CONECT      CD2    4 CD3  CD1  H22  H23
CONECT      CD1    4 CD6  CD2  ND1  H24
CONECT      ND1    3 C4A  CD1  H25
xxCONECT      H1     1 O2P
xxCONECT      H2     1 O3P
CONECT      H3     1 C5A
CONECT      H4     1 C5A
CONECT      H5     1 C4A
CONECT      H6     1 C4A
CONECT      H8     1 C2A
CONECT      H9     1 C2A
CONECT      H10    1 C2A
CONECT      H11    1 C6
CONECT      H12    1 OD4
CONECT      H13    1 CD4
CONECT      H14    1 CD5
CONECT      H15    1 OD5
CONECT      H16    1 CD6
CONECT      H17    1 OD6
CONECT      H18    1 CD3
CONECT      H19    1 ND3
CONECT      H20    1 ND3
CONECT      H22    1 CD2
CONECT      H23    1 CD2
CONECT      H24    1 CD1
CONECT      H25    1 ND1
CONECT      H27    1 O3
END   
HET    9YM             50
HETNAM     9YM [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohex
HETNAM   2 9YM yl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl 
HETNAM   3 9YM dihydrogen phosphate
FORMUL      9YM    C14 H24 N3 O8 P1

RESIDUE   9YN     52
CONECT      O      1 C
CONECT      C      3 O    CA   NAI
CONECT      CA     4 C    CB   N    H1
CONECT      CB     4 CA   CG1  H2   H3
CONECT      CG1    4 CB   CD1  CD2  H4
CONECT      CD1    4 CG1  H5   H6   H7
CONECT      CD2    4 CG1  H8   H9   H10
CONECT      N      3 CA   H11  H12
CONECT      NAI    3 C    CAJ  H14
CONECT      CAJ    4 NAI  CAK  CAQ  H15
CONECT      CAK    4 CAJ  OAL  CAM  H16
CONECT      OAL    2 CAK  H17
CONECT      CAM    4 CAK  CAN  OAP  H18
CONECT      CAN    4 CAM  OAO  H19  H20
CONECT      OAO    2 CAN  H21
CONECT      OAP    2 CAM  CAQ
CONECT      CAQ    4 CAJ  OAP  N9   H22
CONECT      N9     3 CAQ  C8   C4
CONECT      C8     3 N9   N7   H23
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H24  H25
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H26
CONECT      N3     2 C4   C2
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG1
CONECT      H5     1 CD1
CONECT      H6     1 CD1
CONECT      H7     1 CD1
CONECT      H8     1 CD2
CONECT      H9     1 CD2
CONECT      H10    1 CD2
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 NAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 OAL
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 OAO
CONECT      H22    1 CAQ
CONECT      H23    1 C8
CONECT      H24    1 N6
CONECT      H25    1 N6
CONECT      H26    1 C2
END   
HET    9YN             52
HETNAM     9YN (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin
HETNAM   2 9YN -9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azan
HETNAM   3 9YN yl-4-methyl-pentanamide
FORMUL      9YN    C16 H25 N7 O4

RESIDUE   9YO     44
CONECT      C1     3 S19  C12  C26
CONECT      C2     3 C12  C17  H1
CONECT      C3     4 C11  N6   C10  H2
CONECT      C4     3 N6   N21  C22
CONECT      C5     4 C16  H3   H4   H5
CONECT      O18    1 S19
CONECT      S19    4 C1   O18  O8   N14
CONECT      O8     1 S19
CONECT      C12    3 C1   C2   H6
CONECT      C26    3 C1   CL9  C20
CONECT      CL9    1 C26
CONECT      C20    3 C26  C17  H7
CONECT      C17    3 C2   C20  H8
CONECT      N14    3 S19  C24  C15
CONECT      C24    3 N14  C11  H9
CONECT      C15    3 N14  C7   C25
CONECT      C7     3 C15  C13  H11
CONECT      C25    3 C15  C23  C11
CONECT      C23    3 C25  C16  H12
CONECT      C16    3 C5   C23  C13
CONECT      C13    3 C7   C16  H13
CONECT      C11    3 C3   C24  C25
CONECT      N6     2 C3   C4
CONECT      C10    4 C3   N21  H15  H10
CONECT      N21    3 C4   C10  H14
CONECT      C22    4 C4   H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C17
CONECT      H9     1 C24
CONECT      H11    1 C7
CONECT      H12    1 C23
CONECT      H13    1 C13
CONECT      H15    1 C10
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H10    1 C10
CONECT      H14    1 N21
END   
HET    9YO             44
HETNAM     9YO 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-
HETNAM   2 9YO 4,5-dihydro-1H-imidazol-4-yl]-1H-indole
FORMUL      9YO    C19 H18 Cl1 N3 O2 S1

RESIDUE   9YP     49
CONECT      OAE    2 PBA  H1
CONECT      PBA    4 OAE  OAF  OAC  CAL
CONECT      OAF    1 PBA
CONECT      OAC    2 PBA  H2
CONECT      CAL    4 PBA  CAK  H3   H4
CONECT      CAK    4 CAL  OAS  H5   H6
CONECT      OAS    2 CAK  CAM
CONECT      CAM    4 OAS  CAY  H7   H8
CONECT      CAY    4 CAM  CAN  CAP  H9
CONECT      CAN    4 CAY  OAT  H10  H11
CONECT      OAT    2 CAN  CAO
CONECT      CAO    4 OAT  PBB  H12  H13
CONECT      PBB    4 CAO  OAG  OAH  OAD
CONECT      OAG    2 PBB  H14
CONECT      OAH    1 PBB
CONECT      OAD    2 PBB  H15
CONECT      CAP    4 CAY  NAZ  H16  H17
CONECT      NAZ    3 CAP  CAW  CAI
CONECT      CAW    3 NAZ  CAJ  CAX
CONECT      CAJ    2 CAW  CAU
CONECT      CAU    3 CAJ  NAA  NAR
CONECT      NAA    3 CAU  H18  H19
CONECT      NAR    3 CAU  CAV  H20
CONECT      CAV    3 NAR  OAB  CAX
CONECT      OAB    1 CAV
CONECT      CAX    3 CAW  CAV  NAQ
CONECT      NAQ    2 CAX  CAI
CONECT      CAI    3 NAZ  NAQ  H21
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAC
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAY
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
xxCONECT      H14    1 OAG
xxCONECT      H15    1 OAD
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 NAA
CONECT      H19    1 NAA
CONECT      H20    1 NAR
CONECT      H21    1 CAI
END   
HET    9YP             49
HETNAM     9YP {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)meth
HETNAM   2 9YP yl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
FORMUL      9YP    C12 H21 N5 O9 P2

RESIDUE   9YQ     69
CONECT      C4     3 C3   N    C28
CONECT      C5     4 N    H1   H2   H3
CONECT      C6     3 N1   C25  N
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   N5
CONECT      C8     3 N2   C9   C23
CONECT      N2     3 C7   C8   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  N3   C22
CONECT      C12    3 N3   C13  O1
CONECT      N3     3 C11  C12  H7
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      N4     3 C16  C17  H10
CONECT      O2     1 C27
CONECT      C27    3 O2   C3   N6
CONECT      C3     3 C4   C27  C2
CONECT      C2     3 C3   C1   H11
CONECT      N6     3 C27  C26  C25
CONECT      C26    4 N6   H12  H13  H14
CONECT      C25    3 C6   N6   C24
CONECT      N      3 C4   C5   C6
CONECT      C28    3 C4   C29  H15
CONECT      C29    3 C28  C1   H16
CONECT      C1     3 C2   C29  C
CONECT      C      4 C1   H17  H18  H19
CONECT      C24    3 C25  N5   H20
CONECT      N5     2 C7   C24
CONECT      C23    3 C8   C22  H21
CONECT      C22    3 C11  C23  H22
CONECT      O1     1 C12
CONECT      C21    3 C13  C20  H23
CONECT      C20    3 C21  C16  H24
CONECT      C16    3 C15  N4   C20
CONECT      C17    3 N4   O    C18
CONECT      O      1 C17
CONECT      C18    4 C17  C19  H25  H26
CONECT      C19    4 C18  H27  H28  H29
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N2
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 N3
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 N4
CONECT      H11    1 C2
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C22
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
END   
HET    9YQ             69
HETNAM     9YQ 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidany
HETNAM   2 9YQ lidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phe
HETNAM   3 9YQ nyl]benzamide
FORMUL      9YQ    C30 H29 N7 O3

RESIDUE   9YR     19
CONECT      C03    3 C04  C11  S02
CONECT      C04    3 C03  C05  S09
CONECT      C05    3 C04  O06  O08
CONECT      C07    4 O06  H1   H2   H3
CONECT      C10    3 C11  S09  H4
CONECT      C11    3 C03  C10  H5
CONECT      O01    1 S02
CONECT      O06    2 C05  C07
CONECT      O08    1 C05
CONECT      O12    1 S02
CONECT      O13    2 S02  H6
CONECT      S02    4 C03  O01  O12  O13
CONECT      S09    2 C04  C10
CONECT      H1     1 C07
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 O13
END   
HET    9YR             19
HETNAM     9YR 2-(methoxycarbonyl)thiophene-3-sulfonic acid
FORMUL      9YR    C6 H6 O5 S2

RESIDUE   9YS     54
CONECT      C13    4 C15  N7   C14  H1
CONECT      C18    3 C17  C19  H2
CONECT      C17    3 C18  C22  C14
CONECT      C15    4 C13  O16  H3   H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  H8
CONECT      C23    3 C24  N8   C28
CONECT      C24    3 C23  C25  H9
CONECT      C12    4 N10  H10  H11  H12
CONECT      C27    3 C26  C28  H13
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   N3   H14
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N8
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C13  C6   H16
CONECT      N8     3 C23  C4   H17
CONECT      C9     3 C1   N10  O11
CONECT      N10    3 C12  C9   H18
CONECT      O11    1 C9
CONECT      C14    4 C13  C17  H19  H20
CONECT      O16    2 C15  H21
CONECT      C25    3 C24  C26  S29
CONECT      C26    3 C27  C25  N31
CONECT      C28    3 C23  C27  H22
CONECT      S29    2 C25  C30
CONECT      C30    3 S29  N31  H23
CONECT      N31    2 C26  C30
CONECT      H1     1 C13
CONECT      H2     1 C18
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C27
CONECT      H14    1 C2
CONECT      H15    1 C5
CONECT      H16    1 N7
CONECT      H17    1 N8
CONECT      H18    1 N10
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 O16
CONECT      H22    1 C28
CONECT      H23    1 C30
END   
HET    9YS             54
HETNAM     9YS 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-p
HETNAM   2 9YS henylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
FORMUL      9YS    C23 H23 N5 O2 S1

RESIDUE   9YT     23
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05 H041
CONECT      C05    4 N04  C06 H051 H052
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  N08  C09 H071
CONECT      N08    3 C07 H082  H1
CONECT      C09    3 C07  O10  O11
CONECT      O10    2 C09  H2
CONECT      O11    1 C09
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H041    1 N04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H082    1 N08
CONECT      H1     1 N08
CONECT      H2     1 O10
END   
HET    9YT             23
HETNAM     9YT (2~{S})-4-acetamido-2-azanyl-butanoic acid
FORMUL      9YT    C6 H12 N2 O3

RESIDUE   9YU     55
CONECT      C02    4 C03  O01  H1   H2
CONECT      C03    4 C02  O04  H3   H4
CONECT      C05    4 C06  O04  H5   H6
CONECT      C06    4 C05  O07  H7   H8
CONECT      C08    4 C09  O07  H9   H10
CONECT      C09    4 C08  O10  H11  H12
CONECT      C11    4 C12  O10  H13  H14
CONECT      C12    4 C11  O13  H15  H16
CONECT      C14    4 C15  O13  H17  H18
CONECT      C15    4 C14  O16  H19  H20
CONECT      C17    4 C18  O16  H21  H22
CONECT      C18    4 C17  O19  H23  H24
CONECT      C20    4 C21  O19  H25  H26
CONECT      C21    4 C20  O22  H27  H28
CONECT      C23    4 O22  H29  H30  H31
CONECT      O01    2 C02  H32
CONECT      O04    2 C03  C05
CONECT      O07    2 C06  C08
CONECT      O10    2 C09  C11
CONECT      O13    2 C12  C14
CONECT      O16    2 C15  C17
CONECT      O19    2 C18  C20
CONECT      O22    2 C21  C23
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 O01
END   
HET    9YU             55
HETNAM     9YU 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]
HETNAM   2 9YU ethoxy]ethoxy]ethanol
FORMUL      9YU    C15 H32 O8

RESIDUE   9YV     64
CONECT      C13    3 C16  C12  C14
CONECT      C18    4 C20  C24  N17  H1
CONECT      C16    3 C13  N17  O19
CONECT      C15    3 C10  C14  H2
CONECT      C20    4 C18  C21  H3   H4
CONECT      C21    4 C20  N22  H5   H6
CONECT      C23    4 C24  N22  H7   H8
CONECT      C24    4 C18  C23  H9   H10
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C13  C11  H12
CONECT      C34    3 C33  C29  H13
CONECT      C33    3 C34  C32  H14
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   N3   H15
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C28  H17
CONECT      C8     3 C1   N26  O27
CONECT      N9     3 C4   C10  H18
CONECT      C10    3 C15  C11  N9
CONECT      C14    3 C13  C15  H19
CONECT      N17    3 C18  C16  H20
CONECT      O19    1 C16
CONECT      N22    3 C21  C23  C25
CONECT      C25    4 N22  H22  H23  H24
CONECT      N26    3 C8   H25  H26
CONECT      O27    1 C8
CONECT      C28    4 N7   C29  H27  H28
CONECT      C29    3 C34  C28  C30
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C33  C31  H31
CONECT      H1     1 C18
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C34
CONECT      H14    1 C33
CONECT      H15    1 C2
CONECT      H16    1 C5
CONECT      H17    1 N7
CONECT      H18    1 N9
CONECT      H19    1 C14
CONECT      H20    1 N17
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N26
CONECT      H26    1 N26
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
END   
HET    9YV             64
HETNAM     9YV 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoy
HETNAM   2 9YV l]phenyl}amino)pyridine-3-carboxamide
FORMUL      9YV    C26 H30 N6 O2

RESIDUE   9YW     30
CONECT      C10    3 C09  O11  O12
CONECT      C6     4 C5   O6   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      C09    4 C10  O1   H8   H9
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C09
CONECT      O11    2 C10  H10
CONECT      O12    1 C10
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 O11
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    9YW             30
HETSYN     9YW Glucosylglycolate; (alpha-D-glucosyloxy)acetic acid; (D
HETSYN   2 9YW -glucosyloxy)acetic acid; (glucosyloxy)acetic acid
HETNAM     9YW (alpha-D-glucopyranosyloxy)acetic acid
FORMUL      9YW    C8 H14 O8

RESIDUE   9YY     47
CONECT      C13    3 C18  C12  C14
CONECT      C18    3 C13  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C15  H3
CONECT      C15    3 C16  C14  H4
CONECT      C19    3 C20  C24  N8
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  N27
CONECT      C23    3 C22  C24  H6
CONECT      C24    3 C19  C23  H7
CONECT      C12    4 C13  N7   H8   H9
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   N3   H10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N8
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C12  C6   H12
CONECT      N8     3 C19  C4   H13
CONECT      C9     3 C1   N10  O11
CONECT      N10    3 C9   H14  H15
CONECT      O11    1 C9
CONECT      C14    3 C13  C15  H16
CONECT      C25    4 C21  C26  H17  H18
CONECT      C26    3 C25  N27  O28
CONECT      N27    3 C22  C26  H19
CONECT      O28    1 C26
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C2
CONECT      H11    1 C5
CONECT      H12    1 N7
CONECT      H13    1 N8
CONECT      H14    1 N10
CONECT      H15    1 N10
CONECT      H16    1 C14
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 N27
END   
HET    9YY             47
HETNAM     9YY 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)ami
HETNAM   2 9YY no]pyridine-3-carboxamide
FORMUL      9YY    C21 H19 N5 O2

RESIDUE   9YZ     34
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   H3   H4   H5
CONECT      C4     4 N1   C3   H6   H7
CONECT      C5     3 O2   O1   N1
CONECT      C6     4 O1   H8   H9   H10
CONECT      C7     3 C12  C8   N
CONECT      C9     3 C10  C8   H11
CONECT      C10    3 C9   C11  H12
CONECT      C12    3 C7   C11  H13
CONECT      O2     1 C5
CONECT      O1     2 C5   C6
CONECT      N1     3 C4   C5   C8
CONECT      C3     4 C4   N    H14  H15
CONECT      C8     3 C7   C9   N1
CONECT      C11    3 C10  C12  H16
CONECT      N      3 C7   C3   C
CONECT      C      3 C1   N    O
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C11
END   
HET    9YZ             34
HETNAM     9YZ methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
FORMUL      9YZ    C13 H16 N2 O3

RESIDUE   9Z0     24
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C08
CONECT      N03    3 C02  C04  H03
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  O07 H061 H062
CONECT      O07    2 C06  H07
CONECT      C08    3 C02  C09  N14
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  BR1  C12
CONECT      BR1    1 C10
CONECT      C12    3 C10  BR2  N14
CONECT      BR2    1 C12
CONECT      N14    3 C08  C12  H14
CONECT      H03    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H07    1 O07
CONECT      H09    1 C09
CONECT      H14    1 N14
END   
HET    9Z0             24
HETNAM     9Z0 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamid
HETNAM   2 9Z0 e
FORMUL      9Z0    C8 H10 Br2 N2 O2

RESIDUE   9Z1     55
CONECT      C11    4 C8   H1   H2   H3
CONECT      C10    3 C9   H4   H5
CONECT      C12    4 C8   H6   H7   H8
CONECT      C16    4 O15  H9   H10  H11
CONECT      C1     3 C2   C6   N14
CONECT      C13    4 C7   N14  N17  N32
CONECT      C18    3 C20  N17  O19
CONECT      C2     3 C1   C3   H12
CONECT      C20    3 C18  C22  O21
CONECT      C22    3 C20  C7   H13
CONECT      C23    3 C24  C30  N17
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  N29
CONECT      C26    3 C25  N27  H15
CONECT      C28    3 N27  N29  H16
CONECT      C3     3 C2   C4   H17
CONECT      C30    3 C23  N32  O31
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C13  C22  C6   C8
CONECT      C8     4 C11  C12  C7   C9
CONECT      C9     3 C10  C8   H20
CONECT      N14    3 C1   C13  O15
CONECT      N17    3 C13  C18  C23
CONECT      N27    3 C26  C28  H21
CONECT      N29    2 C25  C28
CONECT      N32    3 C13  C30  H23
CONECT      O15    2 C16  N14
CONECT      O19    1 C18
CONECT      O21    2 C20  H24
CONECT      O31    1 C30
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C2
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C3
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C9
CONECT      H21    1 N27
CONECT      H23    1 N32
CONECT      H24    1 O21
END   
HET    9Z1             55
HETSYN     9Z1 Meleagrin
HETNAM     9Z1 (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methyliden
HETNAM   2 9Z1 e]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-
HETNAM   3 9Z1 1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dio
HETNAM   4 9Z1 ne
FORMUL      9Z1    C23 H23 N5 O4

RESIDUE   9Z2     30
CONECT      N1     2 C9   C10
CONECT      C2     4 C1   H1   H2   H3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      O      1 C
CONECT      C      3 O    C1   N
CONECT      C1     4 C2   C    H7   H8
CONECT      N      3 C    C3   H9
CONECT      C3     3 C4   C6   N
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 N1   C8   N2
CONECT      N2     2 C9   C12
CONECT      C12    3 N2   C11  H11
CONECT      C11    3 C12  C10  H12
CONECT      C10    3 N1   C11  H13
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N
CONECT      H10    1 C7
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C10
END   
HET    9Z2             30
HETNAM     9Z2 ~{N}-(4-pyrimidin-2-ylphenyl)propanamide
FORMUL      9Z2    C13 H13 N3 O1

RESIDUE   9Z3     48
CONECT      C19    3 O05  C15  N12
CONECT      O05    1 C19
CONECT      C15    4 C19  O04  C14  H8
CONECT      O04    2 C15  H2
CONECT      C14    4 C15  C16  C17  C18
CONECT      C16    4 C14  O03  H10  H9
CONECT      C17    4 C14  H11  H12  H13
CONECT      C18    4 C14  H14  H15  H16
CONECT      P02    4 O06  O03  O07  O08
CONECT      O06    1 P02
CONECT      O03    2 C16  P02
CONECT      O07    2 P02  H3
CONECT      O08    2 P02  H4
CONECT      N12    3 C19  C20  H6
CONECT      C20    4 N12  C21  H18  H17
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    3 C21  O09  N13
CONECT      O09    1 C22
CONECT      N13    3 C22  C23  H7
CONECT      C23    4 N13  C25  C24  H21
CONECT      C25    3 C23  O11  O10
CONECT      O11    1 C25
CONECT      C24    4 C23  S01  H22  H23
CONECT      S01    2 C24  H1
CONECT      O10    2 C25  H5
CONECT      H8     1 C15
CONECT      H2     1 O04
CONECT      H10    1 C16
CONECT      H9     1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
xxCONECT      H4     1 O08
xxCONECT      H3     1 O07
CONECT      H6     1 N12
CONECT      H18    1 C20
CONECT      H17    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H7     1 N13
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H1     1 S01
CONECT      H5     1 O10
END   
HET    9Z3             48
HETNAM     9Z3 N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl
HETNAM   2 9Z3 ]-beta-alanyl-L-cysteine
FORMUL      9Z3    C12 H23 N2 O9 P1 S1

RESIDUE   9Z4     44
CONECT      C1     3 N2   C6   C7
CONECT      N2     3 C1   N3   C9
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N13
CONECT      C7     3 C1   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 N2   C8   H4
CONECT      C10    3 C5   N11  O12
CONECT      N11    3 C10  H5   H6
CONECT      O12    1 C10
CONECT      N13    3 C6   C14  H7
CONECT      C14    4 N13  C15  H8   H9
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C15  C19  H13
CONECT      N21    3 C19  C22  H14
CONECT      C22    3 N21  C23  O24
CONECT      C23    4 C22  C25  H15  H16
CONECT      O24    1 C22
CONECT      C25    4 C23  H17  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N11
CONECT      H6     1 N11
CONECT      H7     1 N13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 N21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    9Z4             44
HETSYN     9Z4 4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b
HETSYN   2 9Z4 ]pyridazine-3-carboxamide bound form
HETNAM     9Z4 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-
HETNAM   2 9Z4 b]pyridazine-3-carboxamide
FORMUL      9Z4    C18 H19 N5 O2

RESIDUE   9Z5     51
CONECT      C16    3 C17  C15  H1
CONECT      C20    3 C19  C15  H2
CONECT      C19    3 C20  C18  H3
CONECT      C18    3 C19  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C15    3 C16  C20  C14
CONECT      C14    4 C15  C13  H6   H7
CONECT      C13    3 C14  C12  N21
CONECT      C12    3 C13  N11  N30
CONECT      C22    3 C23  C29  N21
CONECT      C23    3 C22  C24  C28
CONECT      C01    4 O02  H8   H9   H10
CONECT      C03    3 C04  N30  O02
CONECT      C04    3 C03  C05  N11
CONECT      C05    4 C04  C06  H11  H12
CONECT      C06    3 C05  C07  O10
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C07  C09  H14
CONECT      C09    3 C08  O10  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C23  C27  H20
CONECT      C29    3 C22  N30  H21
CONECT      N11    2 C12  C04
CONECT      N21    2 C13  C22
CONECT      N30    3 C12  C03  C29
CONECT      O02    2 C01  C03
CONECT      O10    2 C06  C09
CONECT      H1     1 C16
CONECT      H2     1 C20
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
END   
HET    9Z5             51
HETNAM     9Z5 (4S)-8-benzyl-2-[(furan-2-yl)methyl]-3-methoxy-6-phenyl
HETNAM   2 9Z5 imidazo[1,2-a]pyrazine
FORMUL      9Z5    C25 H21 N3 O2

RESIDUE   9Z6     60
CONECT      C11    3 O12  C10  N13
CONECT      O12    1 C11
CONECT      C10    4 C11  O32  C02  H11
CONECT      O32    2 C10  H29
CONECT      C02    4 C10  C04  C01  C03
CONECT      C04    4 C02  O05  H7   H8
CONECT      C01    4 C02  H1   H2   H3
CONECT      C03    4 C02  H4   H5   H6
CONECT      P06    4 O09  O05  O07  O08
CONECT      O09    1 P06
CONECT      O05    2 C04  P06
CONECT      O07    2 P06  H9
CONECT      O08    2 P06  H10
CONECT      N13    3 C11  C14  H12
CONECT      C14    4 N13  C15  H14  H13
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H17
CONECT      C19    4 N18  C20  C23  H18
CONECT      C20    3 C19  O21  O22
CONECT      O21    1 C20
CONECT      C23    4 C19  S24  H20  H21
CONECT      S24    2 C23  S25
CONECT      O22    2 C20  H19
CONECT      N28    3 C27  H25  H26
CONECT      C27    4 N28  C29  C26  H24
CONECT      C29    3 C27  O31  O30
CONECT      O31    1 C29
CONECT      C26    4 C27  S25  H22  H23
CONECT      S25    2 S24  C26
CONECT      O30    2 C29  H28
CONECT      H11    1 C10
CONECT      H29    1 O32
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
xxCONECT      H10    1 O08
xxCONECT      H9     1 O07
CONECT      H12    1 N13
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 N18
CONECT      H18    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H19    1 O22
CONECT      H25    1 N28
CONECT      H26    1 N28
CONECT      H24    1 C27
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H28    1 O30
END   
HET    9Z6             60
HETNAM     9Z6 (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-d
HETNAM   2 9Z6 imethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phos
HETNAM   3 9Z6 phaoctadecan-18-oic acid 1-oxide (non-preferred name)
FORMUL      9Z6    C15 H28 N3 O11 P1 S2

RESIDUE   9Z7     58
CONECT      C1     3 C2   C6   N14
CONECT      C2     3 C1   C3   H1
CONECT      C10    4 C8   H2   H3   H4
CONECT      C11    3 C12  C8   H5
CONECT      C12    3 C11  H6   H7
CONECT      C13    4 C7   N14  N17  N33
CONECT      C16    4 O15  H8   H9   H10
CONECT      C18    3 C20  N17  O19
CONECT      C20    3 C18  C23  O21
CONECT      C22    4 O21  H12  H13  H14
CONECT      C23    3 C20  C7   H15
CONECT      C24    3 C25  C31  N17
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  N30
CONECT      C27    3 C26  N28  H18
CONECT      C29    3 N28  N30  H19
CONECT      C3     3 C2   C4   H20
CONECT      C31    3 C24  N33  O32
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C4   C6   H22
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C13  C23  C6   C8
CONECT      C8     4 C10  C11  C7   C9
CONECT      C9     4 C8   H23  H24  H25
CONECT      N14    3 C1   C13  O15
CONECT      N17    3 C13  C18  C24
CONECT      N28    3 C27  C29  H26
CONECT      N30    2 C26  C29
CONECT      N33    3 C13  C31  H28
CONECT      O15    2 C16  N14
CONECT      O19    1 C18
CONECT      O21    2 C20  C22
CONECT      O32    1 C31
CONECT      H1     1 C2
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 N28
CONECT      H28    1 N33
END   
HET    9Z7             58
HETSYN     9Z7 oxaline
HETNAM     9Z7 (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-di
HETNAM   2 9Z7 methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-
HETNAM   3 9Z7 imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
FORMUL      9Z7    C24 H25 N5 O4

RESIDUE   9Z8     39
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N05
CONECT      C03    4 C02  S04 H031 H032
CONECT      S04    2 C03  H32
CONECT      N05    3 C02  C06  H05
CONECT      C06    4 N05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H05    1 N05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H32    1 S04
END   
HET    9Z8             39
HETNAM     9Z8 6-(2-Mercaptoacetylamino)-N-phenylhexanamide
FORMUL      9Z8    C14 H20 N2 O2 S1

RESIDUE   9Z9     95
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C06  C10
CONECT      C03    4 C02  C04  C74  H4
CONECT      C04    4 C03  C05  O72  H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C02  C05  C07  H8
CONECT      C07    4 C06  C08  C15  H9
CONECT      C08    4 C07  C09  C11  H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C02  C09  H13  H14
CONECT      C11    4 C08  C12  C13  C19
CONECT      C12    4 C11  H15  H16  H17
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C13  C15  H18
CONECT      C15    4 C07  C14  H19  H20
CONECT      C16    4 C13  C17  H21  H22
CONECT      C17    4 C16  C18  O20  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C11  C18  H26  H27
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  C22  H28  H29
CONECT      C22    4 C21  C23  H30  H31
CONECT      C23    4 C22  C24  C48  H32
CONECT      C24    4 C23  O25  H33  H34
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H35  H36  H37
CONECT      C48    4 C23  O49  H38  H39
CONECT      O49    2 C48  C50
CONECT      C50    4 O49  H40  H41  H42
CONECT      O72    2 C04  C73
CONECT      C73    4 O72  C74  C76  O80
CONECT      C74    4 C03  C73  C75  H43
CONECT      C75    4 C74  H44  H45  H46
CONECT      C76    4 C73  C77  H47  H48
CONECT      C77    4 C76  C78  H49  H50
CONECT      C78    4 C77  C79  C81  H51
CONECT      C79    4 C78  O80  H52  H53
CONECT      O80    2 C73  C79
CONECT      C81    4 C78  H54  H55  H56
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C48
CONECT      H39    1 C48
CONECT      H40    1 C50
CONECT      H41    1 C50
CONECT      H42    1 C50
CONECT      H43    1 C74
CONECT      H44    1 C75
CONECT      H45    1 C75
CONECT      H46    1 C75
CONECT      H47    1 C76
CONECT      H48    1 C76
CONECT      H49    1 C77
CONECT      H50    1 C77
CONECT      H51    1 C78
CONECT      H52    1 C79
CONECT      H53    1 C79
CONECT      H54    1 C81
CONECT      H55    1 C81
CONECT      H56    1 C81
END   
HET    9Z9             95
HETNAM     9Z9 (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl
HETNAM   2 9Z9 )butoxy]spirost-5-en
FORMUL      9Z9    C34 H56 O5

RESIDUE   9ZA     50
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O2P  O5'  N2
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  O2'  C1'  H7
CONECT      O2'    2 C2'  H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H10
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H12  H13
CONECT      N2     3 P    C3   H14
CONECT      C3     4 N2   C7   C9   H15
CONECT      C7     3 C3   O10  O11
CONECT      C9     4 C3   H16  H17  H18
CONECT      O10    1 C7
CONECT      O11    2 C7   C12
CONECT      C12    4 O11  H19  H20  H21
xxCONECT      H1     1 O3P
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C1'
CONECT      H10    1 C8
CONECT      H11    1 C2
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
END   
HET    9ZA             50
HETNAM     9ZA [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 9ZA s(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-
HETNAM   3 9ZA 1-oxidanylidene-propan-2-yl]phosphonamidic acid
FORMUL      9ZA    C14 H21 N6 O8 P1

RESIDUE   9ZB     34
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   H3   H4   H5
CONECT      C3     4 C4   N    H6   H7
CONECT      C4     4 C3   N1   H8   H9
CONECT      O      1 C
CONECT      C      3 C1   O    N
CONECT      N      3 C3   C    C7
CONECT      C7     3 N    C12  C8
CONECT      C12    3 C7   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C7   C9   N1
CONECT      N1     3 C4   C8   C5
CONECT      C5     4 N1   C6   H14  H15
CONECT      C6     4 C5   H16  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
END   
HET    9ZB             34
HETNAM     9ZB 1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
FORMUL      9ZB    C13 H18 N2 O1

RESIDUE   9ZC     51
CONECT      C10    3 C04  N13  C16
CONECT      C15    3 N14  C16  N25
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  O23
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C17  C21  H2
CONECT      C24    4 O23  H3   H4   H5
CONECT      C26    3 N25  C27  O28
CONECT      C01    3 C02  C06  O08
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  O07
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C01  C05  C09
CONECT      O07    2 C03  H8
CONECT      O08    2 C01  H9
CONECT      C09    4 C06  C11  C12  H10
CONECT      C11    4 C09  H11  H12  H13
CONECT      C12    4 C09  H14  H15  H16
CONECT      N13    2 C10  N14
CONECT      N14    3 C15  N13  H17
CONECT      C16    3 C10  C15  C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O23    2 C20  C24
CONECT      N25    3 C15  C26  H20
CONECT      C27    4 C26  H21  H22  H23
CONECT      O28    1 C26
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C02
CONECT      H7     1 C05
CONECT      H8     1 O07
CONECT      H9     1 O08
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 N25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H17    1 N14
END   
HET    9ZC             51
HETNAM     9ZC N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxy
HETNAM   2 9ZC phenyl)-1H-pyrazol-5-yl}acetamide
FORMUL      9ZC    C21 H23 N3 O4

RESIDUE   9ZD     50
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O2P  O5'  N2
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  O2'  C1'  H7
CONECT      O2'    2 C2'  H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H10
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H12  H13
CONECT      N2     3 P    C3   H14
CONECT      C3     4 N2   C7   C9   H15
CONECT      C7     3 C3   O10  O11
CONECT      C9     4 C3   H16  H17  H18
CONECT      O10    1 C7
CONECT      O11    2 C7   C12
CONECT      C12    4 O11  H19  H20  H21
xxCONECT      H1     1 O3P
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C1'
CONECT      H10    1 C8
CONECT      H11    1 C2
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
END   
HET    9ZD             50
HETNAM     9ZD [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bi
HETNAM   2 9ZD s(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-
HETNAM   3 9ZD 1-oxidanylidene-propan-2-yl]phosphonamidic acid
FORMUL      9ZD    C14 H21 N6 O8 P1

RESIDUE   9ZE     23
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   C11
CONECT      C4     3 C2   C6   O7
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   O9
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C10  H4   H5
CONECT      O9     2 C6   C10
CONECT      C10    4 C8   O9   H6   H7
CONECT      C11    3 C3   C12  O13
CONECT      C12    4 C11  H8   H9   H10
CONECT      O13    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
END   
HET    9ZE             23
HETNAM     9ZE 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
FORMUL      9ZE    C10 H10 O3

RESIDUE   9ZF     42
CONECT      C10    4 C04  C08  N11  H1
CONECT      C16    3 C17  C15  F23
CONECT      C17    3 C16  C18  F22
CONECT      C15    3 C16  C20  N14
CONECT      C12    3 N11  O13  N14
CONECT      C18    3 C17  C19  F21
CONECT      C20    3 C15  C19  H2
CONECT      C19    3 C18  C20  H3
CONECT      C01    4 C02  C06  H4   H5
CONECT      C02    4 C01  C03  C09  H6
CONECT      C03    4 C02  C04  H7   H8
CONECT      C04    4 C10  C03  C05  H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C01  C05  C07  H12
CONECT      C07    4 C06  C08  H13  H14
CONECT      C08    4 C10  C07  C09  H15
CONECT      C09    4 C02  C08  H16  H17
CONECT      N11    3 C10  C12  H18
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H19
CONECT      F21    1 C18
CONECT      F22    1 C17
CONECT      F23    1 C16
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C19
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 N11
CONECT      H19    1 N14
END   
HET    9ZF             42
HETNAM     9ZF 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
FORMUL      9ZF    C17 H19 F3 N2 O1

RESIDUE   9ZG     53
CONECT      C4     3 C5   N3   O1
CONECT      C14    4 O3   C15  H1   H2
CONECT      C5     4 C4   C6   N4   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C11    3 C10  C12  H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C11  C9   H9
CONECT      C12    3 C11  C7   H10
CONECT      C13    3 N4   O2   O3
CONECT      N1     3 N3   C1   C2
CONECT      N2     3 C2   H11  H12
CONECT      C3     4 N3   H14  H15  H16
CONECT      N3     3 C4   N1   C3
CONECT      C1     4 N1   H17  H18  H19
CONECT      C2     4 N1   N2   H20  H21
CONECT      O1     1 C4
CONECT      N4     3 C5   C13  H22
CONECT      O2     1 C13
CONECT      O3     2 C14  C13
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H23
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C15  C19  H27
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 N4
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
END   
HET    9ZG             53
HETNAM     9ZG (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)ami
HETNAM   2 9ZG no]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]
HETNAM   3 9ZG carbamate
FORMUL      9ZG    C20 H26 N4 O3

RESIDUE   9ZH     59
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  N17
CONECT      C15    3 C10  C14  C32
CONECT      C20    3 C21  C25  C27
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C21  C23  H2
CONECT      C24    3 C23  C25  H3
CONECT      C26    4 C28  C27  H4   H5
CONECT      C28    4 C26  N18  H6   H7
CONECT      C1     4 C2   C6   H8   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C10  C5   O33
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C14  N18  O29
CONECT      C19    3 N17  N18  O30
CONECT      C23    3 C22  C24  H18
CONECT      C25    3 C20  C24  H19
CONECT      C27    4 C20  C26  H20  H21
CONECT      C31    4 N17  H22  H23  H24
CONECT      C32    4 C15  H25  H26  H27
CONECT      N17    3 C13  C19  C31
CONECT      N18    3 C28  C16  C19
CONECT      O7     2 C6   H28
CONECT      O8     1 C4
CONECT      O29    1 C16
CONECT      O30    1 C19
CONECT      O33    1 C9
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 O7
END   
HET    9ZH             59
HETNAM     9ZH 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1
HETNAM   2 9ZH -yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
FORMUL      9ZH    C26 H26 N2 O5

RESIDUE   9ZJ     34
CONECT      CAK    4 CAL  CAS  H1   H2
CONECT      CAL    4 CAK  CAS  H3   H4
CONECT      CAS    4 CAK  CAL  CAF  H5
CONECT      CAF    2 CAS  CAG
CONECT      CAG    2 CAF  CAU
CONECT      CAU    4 CAG  CAT  OAN  CAQ
CONECT      CAT    4 CAU  FAC  FAD  FAB
CONECT      FAC    1 CAT
CONECT      FAD    1 CAT
CONECT      FAB    1 CAT
CONECT      OAN    2 CAU  CAR
CONECT      CAR    4 OAN  CAA  NAM  H6
CONECT      CAA    4 CAR  H7   H8   H9
CONECT      NAM    3 CAR  CAP  H10
CONECT      CAP    3 NAM  CAQ  CAI
CONECT      CAQ    3 CAU  CAP  CAJ
CONECT      CAJ    3 CAQ  CAO  H11
CONECT      CAO    3 CAJ  CL   CAH
CONECT      CL     1 CAO
CONECT      CAH    3 CAO  CAI  H12
CONECT      CAI    3 CAP  CAH  H13
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAS
CONECT      H6     1 CAR
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NAM
CONECT      H11    1 CAJ
CONECT      H12    1 CAH
CONECT      H13    1 CAI
END   
HET    9ZJ             34
HETNAM     9ZJ (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(tri
HETNAM   2 9ZJ fluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
FORMUL      9ZJ    C15 H13 Cl1 F3 N1 O1

RESIDUE   9ZK    100
CONECT      C40    3 C41  C39  H1
CONECT      C41    3 C40  C42  H2
CONECT      C35    3 C34  C30  H3
CONECT      C34    3 C35  C33  H4
CONECT      C33    3 C34  C32  H5
CONECT      C32    3 C33  C31  H6
CONECT      C42    3 C41  C44  O43
CONECT      C31    3 C32  C30  C27
CONECT      C39    3 C40  C38  C45
CONECT      C30    3 C35  C31  N29
CONECT      C28    3 C27  N29  H7
CONECT      C27    3 C31  C28  C26
CONECT      C38    4 C39  C46  N37  H8
CONECT      C26    4 C27  C25  H9   H10
CONECT      C25    4 C26  C36  N23  H11
CONECT      C24    4 N23  H12  H13  H14
CONECT      C22    3 C16  N23  O48
CONECT      C20    4 C19  N21  H15  H16
CONECT      C19    4 C20  C18  H17  H18
CONECT      C18    4 C19  C17  H19  H20
CONECT      C17    4 C18  C16  H21  H22
CONECT      C16    4 C22  C17  N15  H23
CONECT      C14    3 C12  N15  O49
CONECT      C13    4 C12  H24  H25  H26
CONECT      C12    4 C14  C13  C11  H27
CONECT      C11    4 C12  C09  H28  H29
CONECT      C10    4 C09  H30  H31  H32
CONECT      C44    3 C42  C45  H33
CONECT      C36    3 C25  N37  O47
CONECT      N23    3 C25  C24  C22
CONECT      N15    3 C16  C14  H34
CONECT      C09    3 C11  C10  C08
CONECT      C08    3 C09  C07  H35
CONECT      C07    4 C08  C06  H36  H37
CONECT      C06    4 C07  C02  H38  H39
CONECT      C02    4 C06  C01  O03  H40
CONECT      C01    4 C02  H41  H42  H43
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C46  O05
CONECT      C46    4 C38  C04  H44  H45
CONECT      N37    3 C38  C36  H46
CONECT      N29    3 C30  C28  H47
CONECT      O47    1 C36
CONECT      C45    3 C39  C44  H48
CONECT      O43    2 C42  H49
CONECT      O05    1 C04
CONECT      O49    1 C14
CONECT      N21    3 C20  H50  H51
CONECT      O48    1 C22
CONECT      H1     1 C40
CONECT      H2     1 C41
CONECT      H3     1 C35
CONECT      H4     1 C34
CONECT      H5     1 C33
CONECT      H6     1 C32
CONECT      H7     1 C28
CONECT      H8     1 C38
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C44
CONECT      H34    1 N15
CONECT      H35    1 C08
CONECT      H36    1 C07
CONECT      H37    1 C07
CONECT      H38    1 C06
CONECT      H39    1 C06
CONECT      H40    1 C02
CONECT      H41    1 C01
CONECT      H42    1 C01
CONECT      H43    1 C01
CONECT      H44    1 C46
CONECT      H45    1 C46
CONECT      H46    1 N37
CONECT      H47    1 N29
CONECT      H48    1 C45
CONECT      H49    1 O43
CONECT      H50    1 N21
CONECT      H51    1 N21
END   
HET    9ZK            100
HETNAM     9ZK (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylb
HETNAM   2 9ZK utyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,
HETNAM   3 9ZK 13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15
HETNAM   4 9ZK -ene-2,6,9,12-tetrone
FORMUL      9ZK    C38 H51 N5 O6

RESIDUE   9ZL     45
CONECT      C13    3 C12  N14 H131
CONECT      C15    3 C18  N14  S16
CONECT      C17    4 C12  N11 H171 H172
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22  O25
CONECT      C22    3 C21  C23  CL1
CONECT      C26    4 C28  C27  O25 H261
CONECT      C28    4 C26 H283 H282 H281
CONECT      C02    3 C03  N01 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N11
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  N01
CONECT      C07    4 C06  F08  F09  F10
CONECT      C12    3 C13  C17  S16
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C18 H231
CONECT      C27    4 C26 H271 H273 H272
CONECT      F08    1 C07
CONECT      F09    1 C07
CONECT      F10    1 C07
CONECT      N01    2 C02  C06
CONECT      N11    3 C17  C04 H111
CONECT      N14    2 C13  C15
CONECT      O25    2 C21  C26
CONECT      S16    2 C15  C12
CONECT      CL1    1 C22
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H261    1 C26
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H111    1 N11
END   
HET    9ZL             45
HETNAM     9ZL ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thia
HETNAM   2 9ZL zol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
FORMUL      9ZL    C19 H17 Cl F3 N3 O S

RESIDUE   9ZM     73
CONECT      N14    2 C13  N15
CONECT      C13    3 N14  N12  H54
CONECT      C18    4 C19  C20  N2   H55
CONECT      C19    4 C18  C36  H57  H56
CONECT      C20    3 C18  N21  N24
CONECT      C22    3 C23  N21  H59
CONECT      C23    3 C22  N24  C25
CONECT      C11    3 C6   C10  H53
CONECT      C27    3 C26  C28  H61
CONECT      CL1    1 C10
CONECT      N2     3 C18  C3   H48
CONECT      C3     3 N2   C4   O17
CONECT      C4     3 C3   C5   H49
CONECT      C5     3 C4   C6   H50
CONECT      C6     3 C11  C5   C7
CONECT      C7     3 C6   C8   N12
CONECT      C8     3 C7   C9   H51
CONECT      C9     3 C8   C10  H52
CONECT      C10    3 C11  CL1  C9
CONECT      N12    3 C13  C7   N16
CONECT      N15    2 N14  N16
CONECT      N16    2 N12  N15
CONECT      O17    1 C3
CONECT      N21    3 C20  C22  H58
CONECT      N24    2 C20  C23
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C27  C25  H60
CONECT      C28    3 C27  C29  N31
CONECT      C29    3 C28  C30  H62
CONECT      C30    3 C25  C29  N45
CONECT      N31    3 C28  C32  H63
CONECT      C32    3 N31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  C35
CONECT      C35    4 O34  H64  H65  H66
CONECT      C36    3 C19  N37  C41
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C42
CONECT      C39    3 C38  C40  F47
CONECT      C40    3 C39  C41  H67
CONECT      C41    3 C36  C40  H68
CONECT      C42    4 C38  C43  H70  H69
CONECT      C43    4 C42  C44  H71  H72
CONECT      C44    3 C43  N45  O46
CONECT      N45    3 C30  C44  H73
CONECT      O46    1 C44
CONECT      F47    1 C39
CONECT      H54    1 C13
CONECT      H55    1 C18
CONECT      H57    1 C19
CONECT      H56    1 C19
CONECT      H59    1 C22
CONECT      H53    1 C11
CONECT      H61    1 C27
CONECT      H48    1 N2
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C8
CONECT      H52    1 C9
CONECT      H58    1 N21
CONECT      H60    1 C26
CONECT      H62    1 C29
CONECT      H63    1 N31
CONECT      H64    1 C35
CONECT      H65    1 C35
CONECT      H66    1 C35
CONECT      H67    1 C40
CONECT      H68    1 C41
CONECT      H70    1 C42
CONECT      H69    1 C42
CONECT      H71    1 C43
CONECT      H72    1 C43
CONECT      H73    1 N45
END   
HET    9ZM             73
HETNAM     9ZM methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl
HETNAM   2 9ZM )phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,
HETNAM   3 9ZM 13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycl
HETNAM   4 9ZM oheptadecin-18-yl]carbamate
FORMUL      9ZM    C31 H26 Cl1 F1 N10 O4

RESIDUE   9ZO     62
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  N17
CONECT      C15    3 C10  C14  C23
CONECT      C22    4 N17  H1   H2   H3
CONECT      C26    4 C25  C27  H4   H5
CONECT      C28    4 C27  C29  H6   H7
CONECT      C1     4 C2   C6   H8   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C10  C5   O24
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C14  N18  O20
CONECT      C19    3 N17  N18  O21
CONECT      C23    4 C15  H18  H19  H20
CONECT      C25    4 C26  N18  H21  H22
CONECT      C27    4 C26  C28  H23  H24
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C29  C33  H29
CONECT      N17    3 C13  C22  C19
CONECT      N18    3 C16  C19  C25
CONECT      O7     2 C6   H30
CONECT      O8     1 C4
CONECT      O20    1 C16
CONECT      O21    1 C19
CONECT      O24    1 C9
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 O7
END   
HET    9ZO             62
HETNAM     9ZO 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1
HETNAM   2 9ZO -yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
FORMUL      9ZO    C27 H28 N2 O5

RESIDUE   9ZP     67
CONECT      N2     3 C3   C6   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C3   C4  H51C H52C
CONECT      C6     3 N2   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C10  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C8   C14  H15
CONECT      N16    3 C13  C18  H16
CONECT      C18    3 N16  N19  N23
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  N33
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      N24    3 C21  C25  C28
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  N27
CONECT      N27    3 N26  C28  H27
CONECT      C28    4 N24  N27  C29  H28
CONECT      C29    4 C28  C31  N33  H29
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      N33    3 C20  C29  C34
CONECT      C34    4 N33  C35  C38  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C34  C37 H381 H382
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    9ZP             67
HETNAM     9ZP 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]t
HETNAM   2 9ZP riazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-meth
HETNAM   3 9ZP oxy-benzamide
FORMUL      9ZP    C25 H32 N8 O2

RESIDUE   9ZQ     83
CONECT      C37    3 C38  C41  H1
CONECT      C38    3 C37  N12  H2
CONECT      C41    3 C37  C35  H3
CONECT      C35    3 C41  C36  C34
CONECT      C36    3 C35  C29  N12
CONECT      C29    3 C36  C32  N9
CONECT      N12    3 C38  C36  RU
CONECT      C34    3 C35  C33  H4
CONECT      C33    3 C34  C32  H5
CONECT      C32    3 C29  C33  C40
CONECT      C40    3 C32  C31  H6
CONECT      C31    3 C40  C30  H7
CONECT      C30    3 C31  N9   H8
CONECT      N9     3 C29  C30  RU
CONECT      N1     3 RU   C12  C10
CONECT      C12    3 N1   C11  H9
CONECT      C11    3 C12  C9   H10
CONECT      C9     3 C11  C8   H11
CONECT      N8     3 RU   C28  C26
CONECT      C28    3 N8   C27  H12
CONECT      C27    3 C28  C42  H13
CONECT      C42    3 C27  C25  H14
CONECT      C26    3 N8   C25  C19
CONECT      C25    3 C42  C26  C24
CONECT      C24    3 C25  C23  H15
CONECT      C23    3 C24  C22  H16
CONECT      C22    3 C23  C43  C19
CONECT      C43    3 C22  C21  H17
CONECT      C21    3 C43  C20  H18
CONECT      C20    3 C21  N5   H19
CONECT      C19    3 C26  C22  N5
CONECT      N5     3 RU   C20  C19
CONECT      N2     3 RU   C1   C2
CONECT      C1     3 N2   C10  C5
CONECT      C10    3 N1   C1   C8
CONECT      C8     3 C9   C10  C7
CONECT      C2     3 N2   C3   H20
CONECT      C3     3 C2   C4   H21
CONECT      C4     3 C3   C5   H22
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   C7   N3
CONECT      C7     3 C8   C6   N4
CONECT      N4     2 C7   C13
CONECT      N3     2 C6   C15
CONECT      C15    3 N3   C13  C16
CONECT      C13    3 N4   C15  C14
CONECT      C16    3 C15  C17  H23
CONECT      C17    3 C16  C18  C44
CONECT      C18    3 C17  C14  C39
CONECT      C14    3 C13  C18  H24
CONECT      C39    4 C18  H25  H26  H27
CONECT      C44    4 C17  H28  H29  H30
CONECT      H1     1 C37
CONECT      H2     1 C38
CONECT      H3     1 C41
CONECT      H4     1 C34
CONECT      H5     1 C33
CONECT      H6     1 C40
CONECT      H7     1 C31
CONECT      H8     1 C30
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C9
CONECT      H12    1 C28
CONECT      H13    1 C27
CONECT      H14    1 C42
CONECT      H15    1 C24
CONECT      H16    1 C23
CONECT      H17    1 C43
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C4
CONECT      H23    1 C16
CONECT      H24    1 C14
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H28    1 C44
CONECT      H29    1 C44
CONECT      H30    1 C44
END   
HET    9ZQ             83
HETNAM     9ZQ Ru(phen)2(dppz-11,12-Me2)
FORMUL      9ZQ    C44 H30 N8 Ru1 6+

RESIDUE   9ZS     35
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C6   CL7
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C12  N9   C16
CONECT      C8     3 C4   N9   N17
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  N14  H3
CONECT      C3     3 C4   C2  CL24
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      CL7    1 C5
CONECT      N9     3 C11  C8   H6
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N18
CONECT      C16    3 C11  C15  N17
CONECT      N17    2 C8   C16
CONECT      N18    3 C15  C19  H8
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  C23  H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C23    4 C21  C22  H12  H13
CONECT     CL24    1 C3
CONECT      H1     1 C6
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N9
CONECT      H8     1 N18
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
END   
HET    9ZS             35
HETNAM     9ZS N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl
HETNAM   2 9ZS ]cyclopropanecarboxamide
FORMUL      9ZS    C16 H12 Cl2 N4 O1

RESIDUE   9ZT     40
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAJ
CONECT      CAK    3 CAR  CAI  HAK
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAR  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAI  CAH  CAL
CONECT      CAL    4 CAQ  CAU HAL1 HAL2
CONECT      CAP    3 OAC  CAT  CAU
CONECT      OAC    1 CAP
CONECT      CAT    4 CAP  OAF  CAS  HAT
CONECT      CAU    4 CAL  CAP  CAV  HAU
CONECT      OAF    2 CAT  HAF
CONECT      CAS    4 CAT  OAE  CAM  HAS
CONECT      OAE    2 CAS  HAE
CONECT      CAM    4 CAS  CAV HAM1 HAM2
CONECT      CAV    4 CAU  CAM  CAO  OAG
CONECT      CAO    3 CAV  OAB  OAD
CONECT      OAB    1 CAO
CONECT      OAD    2 CAO  HAD
CONECT      OAG    2 CAV  HAG
CONECT      HAD    1 OAD
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 OAG
CONECT      HAU    1 CAU
CONECT      HAS    1 CAS
CONECT      HAE    1 OAE
CONECT      HAT    1 CAT
CONECT      HAF    1 OAF
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    9ZT             40
HETNAM     9ZT (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox
HETNAM   2 9ZT y-3-oxocyclohexane-1-carboxylic acid
FORMUL      9ZT    C15 H18 O7

RESIDUE   9ZU     49
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C5   C10  O21
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N17
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  C28
CONECT      C16    3 C14  N18  O20
CONECT      C19    3 C29  N17  N18
CONECT      C22    3 C23  C27  N18
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C22  C26  H17
CONECT      C28    4 C15  H18  H19  H20
CONECT      C29    4 C19  F30  F31  F32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      N17    2 C13  C19
CONECT      N18    3 C16  C19  C22
CONECT      O7     2 C6   H21
CONECT      O8     1 C4
CONECT      O20    1 C16
CONECT      O21    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 O7
END   
HET    9ZU             49
HETNAM     9ZU 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)
HETNAM   2 9ZU carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
FORMUL      9ZU    C23 H17 F3 N2 O4

RESIDUE   9ZV     43
CONECT      C13    4 C12  C14  H1   H2
CONECT      N2     2 C12  N3
CONECT      C17    3 C18  C16  H3
CONECT      C11    3 N1   O2   C12
CONECT      C9     3 C8   C4   H4
CONECT      C8     3 C9   C7   H5
CONECT      N1     2 C11  C10
CONECT      O1     1 C
CONECT      O2     1 C11
CONECT      C1     4 C2   C    H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     3 C2   N3   N
CONECT      C4     3 C9   C5   N
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C8   C6   H12
CONECT      C10    3 N1   C5   N3
CONECT      C12    3 C13  N2   C11
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      N3     3 N2   C3   C10
CONECT      C      3 O1   C1   O
CONECT      O      2 C    H17
CONECT      N      2 C3   C4
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 O
END   
HET    9ZV             43
HETNAM     9ZV 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6
HETNAM   2 9ZV -yl)propanoic acid
FORMUL      9ZV    C20 H16 N4 O3

RESIDUE   9ZW     53
CONECT      O      1 C
CONECT      C      3 O    C17  O1
CONECT      C17    3 C    C18  C15
CONECT      C18    4 C17  N    H1   H2
CONECT      N      3 C18  C22  C19
CONECT      C22    4 N    C21  H4   H5
CONECT      C21    4 C22  O3   H6   H7
CONECT      O3     2 C21  C20
CONECT      C20    4 O3   C19  H8   H9
CONECT      C19    4 N    C20  H10  H11
CONECT      C15    3 C17  C16  C14
CONECT      C16    4 C15  H12  H13  H14
CONECT      C14    3 C15  C1   C13
CONECT      C1     3 C14  O1   C2
CONECT      O1     2 C    C1
CONECT      C13    3 C14  C12  H15
CONECT      C12    3 C13  C3   H16
CONECT      C3     3 C12  C2   O2
CONECT      C2     3 C1   C3   H17
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C11  C5   H18
CONECT      C11    4 C4   H19  H20  H21
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H22
CONECT      C9     3 C10  C8   H23
CONECT      C8     3 C9   C7   H24
CONECT      C7     3 C8   C6   H25
CONECT      C6     3 C5   C7   H26
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C2
CONECT      H18    1 C4
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C7
CONECT      H26    1 C6
END   
HET    9ZW             53
HETNAM     9ZW 4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylet
HETNAM   2 9ZW hoxy]chromen-2-one
FORMUL      9ZW    C23 H25 N1 O4

RESIDUE   9ZX     56
CONECT      O      1 C
CONECT      C      3 O    O1   C18
CONECT      O1     2 C    C1
CONECT      C1     3 O1   C2   C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   O2   C13
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H2   H3
CONECT      C5     4 C4   C7   C6   H4
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      C6     4 C5   H10  H11  H12
CONECT      C13    3 C3   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C1   C14  C16
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H15  H16  H17
CONECT      C18    3 C    C16  C19
CONECT      C19    4 C18  N    H18  H19
CONECT      N      3 C19  C20  C23
CONECT      C20    4 N    C21  H21  H22
CONECT      C21    4 C20  O3   H23  H24
CONECT      O3     2 C21  C22
CONECT      C22    4 O3   C23  H25  H26
CONECT      C23    4 N    C22  H27  H28
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
END   
HET    9ZX             56
HETNAM     9ZX 4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpr
HETNAM   2 9ZX opoxy]chromen-2-one
FORMUL      9ZX    C24 H27 N1 O4

RESIDUE   9ZY     40
CONECT      O3     1 C13
CONECT      C4     3 C5   N1   O1
CONECT      C5     3 C4   C6   C1
CONECT      C6     3 C5   C14  N
CONECT      N1     3 C4   C7   N
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  CL
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C7   C11  H3
CONECT      C13    3 O3   C9   O2
CONECT      C14    3 C6   C15  C19
CONECT      C15    3 C14  C16  H4
CONECT      O2     2 C13  H5
CONECT      CL     1 C10
CONECT      O1     2 C4   C3
CONECT      C3     3 O1   O    C2
CONECT      O      1 C3
CONECT      C2     3 C3   C1   H6
CONECT      N      2 C6   N1
CONECT      C1     3 C5   C2   C
CONECT      C      4 C1   H7   H8   H9
CONECT      C19    3 C14  C18  H10
CONECT      C18    3 C19  C17  H11
CONECT      C17    3 C18  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      H1     1 C8
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C15
CONECT      H5     1 O2
CONECT      H6     1 C2
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C16
END   
HET    9ZY             40
HETNAM     9ZY 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol
HETNAM   2 9ZY -1(6H)-yl)benzoic acid
FORMUL      9ZY    C20 H13 Cl1 N2 O4

RESIDUE   9ZZ     37
CONECT      O3     2 C19  H6
CONECT      C4     3 C5   C9   O
CONECT      C5     3 C4   C6   I1
CONECT      O4     1 C19
CONECT      C6     3 C5   C7   O1
CONECT      C7     3 C6   C8   I2
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C4   C8   C12
CONECT      C10    3 C11  C3   I3
CONECT      C11    3 C10  C    O2
CONECT      C12    3 C9   C13  C2
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  H3
CONECT      C      3 C11  C1   I
CONECT      O      2 C4   C3
CONECT      C1     3 C    C2   H
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 O3   O4   C18
CONECT      C2     3 C12  C1   C3
CONECT      C3     3 C10  O    C2
CONECT      I      1 C
CONECT      I1     1 C5
CONECT      I2     1 C7
CONECT      I3     1 C10
CONECT      O1     2 C6   HO1
CONECT      O2     1 C11
CONECT      H6     1 O3
CONECT      H1     1 C8
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H      1 C1
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      HO1    1 O1
END   
HET    9ZZ             37
HETNAM     9ZZ Erythrosin
FORMUL      9ZZ    C20 H8 I4 O5

RESIDUE     A     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A               37
HETNAM     A   ADENOSINE-5'-MONOPHOSPHATE
FORMUL      A      C10 H14 N5 O7 P1

RESIDUE   A00     88
CONECT      C3     4 C    O   H31A H32A
CONECT      C1     4 C2   C   H11A H12A
CONECT      C2     4 C1   C17 H21A  H22
CONECT      C10    3 C11  S    C15
CONECT      C4     4 C5   N    H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C12    3 C11  C13  H12
CONECT      C11    3 C10  C12  H11
CONECT      O26    1 C24
CONECT      C24    3 O26  O25  N22
CONECT      O25    2 C24  C27
CONECT      C27    4 O25 H271 H272 H273
CONECT      N22    3 C24  C21 HN22
CONECT      C21    4 N22  C28  C20  H21
CONECT      C28    4 C21  C30  C29  H28
CONECT      C30    3 C28  C40  C36
CONECT      C40    3 C30  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C30  C37  H36
CONECT      C29    3 C28  C35  C31
CONECT      C35    3 C29  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C29  C32  H31
CONECT      C20    3 C21  O23  N19
CONECT      O23    1 C20
CONECT      N19    3 C20  C18 HN19
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    4 C2   C18 H171 H172
CONECT      C      4 C3   C1   N    H
CONECT      O      2 C3   HO
CONECT      N      3 C4   C    S
CONECT      S      4 C10  N    O8   O9
CONECT      O8     1 S
CONECT      O9     1 S
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  N16
CONECT      N16    3 C13 H161 H162
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN22    1 N22
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     HN19    1 N19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H      1 C
CONECT      HO     1 O
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    A00             88
HETNAM     A00 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-
HETNAM   2 A00 hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-ph
HETNAM   3 A00 enylalaninamide
FORMUL      A00    C33 H44 N4 O6 S1

RESIDUE   A01     33
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      4 C3   O1   O2   OXT
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   O9   C11
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C7   C13  O15
CONECT      O15    2 C14  C15
CONECT      C15    4 O15 H151 H152 H153
CONECT      OXT    2 B    HXT
CONECT      H4     1 N4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXT    1 OXT
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    A01             33
HETNAM     A01 [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-B
HETNAM   2 A01 ORON
FORMUL      A01    C10 H15 B1 N1 O6 1-

RESIDUE   A02    137
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CCN
CONECT      OAL    1 CCC
CONECT      OAN    2 CCK HOAN
CONECT      OAO    2 CCL HOAO
CONECT      OBV    2 CCM  CCN
CONECT      CCC    3 OAL  CCM  NBR
CONECT      CCK    4 OAN  CCL  CCM  HCK
CONECT      CCL    4 OAO  CCK  CCN  HCL
CONECT      CCM    4 OBV  CCC  CCK  HCM
CONECT      CCN    4 N9   OBV  CCL  HCN
CONECT      CBZ    3 OAI  CBG  NBS
CONECT      OAI    1 CBZ
CONECT      CBG    4 CBZ  CAX H1BG H2BG
CONECT      CAX    4 CBG  CAU H1AX H2AX
CONECT      CAU    4 CAX  CAW H1AU H2AU
CONECT      CAW    4 CAU  CBD H1AW H2AW
CONECT      CBD    4 CAW  NBR H1BD H2BD
CONECT      NBR    3 CCC  CBD HNBR
CONECT      NBS    3 CBZ  CCI HNBS
CONECT      CCI    4 NBS  CCB  CBJ  HCI
CONECT      CCB    3 CCI  OAK  NBQ
CONECT      OAK    1 CCB
CONECT      CBJ    4 CCI  CAZ H1BJ H2BJ
CONECT      CAZ    4 CBJ  CAS H1AZ H2AZ
CONECT      CAS    4 CAZ  CAR H1AS H2AS
CONECT      CAR    4 CAS  NAC H1AR H2AR
CONECT      NAC    3 CAR H1AC H2AC
CONECT      CCA    3 OAJ  CBH  NBT
CONECT      OAJ    1 CCA
CONECT      CBH    4 CCA  CAY H1BH H2BH
CONECT      CAY    4 CBH  CAT H1AY H2AY
CONECT      CAT    4 CAY  CAV H1AT H2AT
CONECT      CAV    4 CAT  CBC H1AV H2AV
CONECT      CBC    4 CAV  NBQ H1BC H2BC
CONECT      NBQ    3 CCB  CBC HNBQ
CONECT      NBT    3 CCA  CCJ HNBT
CONECT      CCJ    4 NBT  CBK  CCD  HCJ
CONECT      CBK    4 CCJ  CBB H1BK H2BK
CONECT      CBB    4 CBK  CBF H1BB H2BB
CONECT      CBF    4 CBB  NBP H1BF H2BF
CONECT      NBP    3 CBF  CBX HNBP
CONECT      CBX    3 NBP  NAB  NAE
CONECT      NAB    3 CBX H1AB H2AB
CONECT      NAE    2 CBX H1AE
CONECT      CCD    3 CCJ  OAM  N
CONECT      OAM    1 CCD
CONECT      N      3 CCD  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CD     4 CG   NE   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  H1H1 H2H1
CONECT      NH2    2 CZ  H1H2
CONECT      C      3 CA   O    NAF
CONECT      O      1 C
CONECT      NAF    3 C   H1AF H2AF
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H8     1 C8
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT     H1BG    1 CBG
CONECT     H2BG    1 CBG
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1BD    1 CBD
CONECT     H2BD    1 CBD
CONECT     HNBR    1 NBR
CONECT     HNBS    1 NBS
CONECT      HCI    1 CCI
CONECT     H1BJ    1 CBJ
CONECT     H2BJ    1 CBJ
CONECT     H1AZ    1 CAZ
CONECT     H2AZ    1 CAZ
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
CONECT     H1AR    1 CAR
CONECT     H2AR    1 CAR
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     H1BH    1 CBH
CONECT     H2BH    1 CBH
CONECT     H1AY    1 CAY
CONECT     H2AY    1 CAY
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1BC    1 CBC
CONECT     H2BC    1 CBC
CONECT     HNBQ    1 NBQ
CONECT     HNBT    1 NBT
CONECT      HCJ    1 CCJ
CONECT     H1BK    1 CBK
CONECT     H2BK    1 CBK
CONECT     H1BB    1 CBB
CONECT     H2BB    1 CBB
CONECT     H1BF    1 CBF
CONECT     H2BF    1 CBF
CONECT     HNBP    1 NBP
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AE    1 NAE
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT     H1H1    1 NH1
CONECT     H2H1    1 NH1
CONECT     H1H2    1 NH2
CONECT     H1AF    1 NAF
CONECT     H2AF    1 NAF
END   
HET    A02            137
HETSYN     A02 ARC-1012
HETNAM     A02 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-a
HETNAM   2 A02 mino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-
HETNAM   3 A02 20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaox
HETNAM   4 A02 o-2,9,12,19,22-pentaazatetracosan-24-amide
FORMUL      A02    C40 H70 N18 O9

RESIDUE   A03    126
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CCJ
CONECT      OAL    1 CBY
CONECT      OAN    2 CCG HOAN
CONECT      OAO    2 CCH HOAO
CONECT      OBR    2 CCI  CCJ
CONECT      CBY    3 OAL  CCI  NBN
CONECT      CCG    4 OAN  CCH  CCI  HCG
CONECT      CCH    4 OAO  CCG  CCJ  HCH
CONECT      CCI    4 OBR  CBY  CCG  HCI
CONECT      CCJ    4 N9   OBR  CCH  HCJ
CONECT      CBV    3 OAI  CBD  N
CONECT      OAI    1 CBV
CONECT      CBD    4 CBV  CAV H1BD H2BD
CONECT      CAV    4 CBD  CAR H1AV H2AV
CONECT      CAR    4 CAV  CAU H1AR H2AR
CONECT      CAU    4 CAR  CBA H1AU H2AU
CONECT      CBA    4 CAU  NBN H1BA H2BA
CONECT      NBN    3 CBY  CBA HNBN
CONECT      N      3 CBV  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   H1B  H2B  H3B
CONECT      C      3 CA   O    NBM
CONECT      O      1 C
CONECT      CBW    3 OAJ  CBE  NBP
CONECT      OAJ    1 CBW
CONECT      CBE    4 CBW  CAW H1BE H2BE
CONECT      CAW    4 CBE  CAS H1AW H2AW
CONECT      CAS    4 CAW  CAT H1AS H2AS
CONECT      CAT    4 CAS  CAZ H1AT H2AT
CONECT      CAZ    4 CAT  NBM H1AZ H2AZ
CONECT      NBM    3 C    CAZ HNBM
CONECT      NBP    3 CBW  CCF HNBP
CONECT      CCF    4 NBP  CBG  CBZ  HCF
CONECT      CBG    4 CCF  CAY H1BG H2BG
CONECT      CAY    4 CBG  CBC H1AY H2AY
CONECT      CBC    4 CAY  NBL H1BC H2BC
CONECT      NBL    3 CBC  CBT HNBL
CONECT      CBT    3 NBL  NAC  NAE
CONECT      NAC    3 CBT H1AC H2AC
CONECT      NAE    2 CBT H1AE
CONECT      CBZ    3 CCF  OAM  NBQ
CONECT      OAM    1 CBZ
CONECT      NBQ    3 CBZ  CCE HNBQ
CONECT      CCE    4 NBQ  CBF  CBU  HCE
CONECT      CBF    4 CCE  CAX H1BF H2BF
CONECT      CAX    4 CBF  CBB H1AX H2AX
CONECT      CBB    4 CAX  NBK H1BB H2BB
CONECT      NBK    3 CBB  CBS HNBK
CONECT      CBS    3 NBK  NAB  NAD
CONECT      NAB    3 CBS H1AB H2AB
CONECT      NAD    2 CBS H1AD
CONECT      CBU    3 CCE  OAH  NAF
CONECT      OAH    1 CBU
CONECT      NAF    3 CBU H1AF H2AF
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H8     1 C8
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT      HCJ    1 CCJ
CONECT     H1BD    1 CBD
CONECT     H2BD    1 CBD
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1AR    1 CAR
CONECT     H2AR    1 CAR
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1BA    1 CBA
CONECT     H2BA    1 CBA
CONECT     HNBN    1 NBN
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H3B    1 CB
CONECT     H1BE    1 CBE
CONECT     H2BE    1 CBE
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AZ    1 CAZ
CONECT     H2AZ    1 CAZ
CONECT     HNBM    1 NBM
CONECT     HNBP    1 NBP
CONECT      HCF    1 CCF
CONECT     H1BG    1 CBG
CONECT     H2BG    1 CBG
CONECT     H1AY    1 CAY
CONECT     H2AY    1 CAY
CONECT     H1BC    1 CBC
CONECT     H2BC    1 CBC
CONECT     HNBL    1 NBL
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     H1AE    1 NAE
CONECT     HNBQ    1 NBQ
CONECT      HCE    1 CCE
CONECT     H1BF    1 CBF
CONECT     H2BF    1 CBF
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H1BB    1 CBB
CONECT     H2BB    1 CBB
CONECT     HNBK    1 NBK
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AD    1 NAD
CONECT     H1AF    1 NAF
CONECT     H2AF    1 NAF
END   
HET    A03            126
HETSYN     A03 ARC-1039
HETNAM     A03 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl
HETNAM   2 A03 )-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbam
HETNAM   3 A03 imidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,1
HETNAM   4 A03 2,19,22-pentaazatetracosan-24-amide
FORMUL      A03    C37 H63 N17 O9

RESIDUE   A04     26
CONECT      OAQ    2 CAB HOAQ
CONECT      CAB    3 OAQ  OAR  CAA
CONECT      OAR    1 CAB
CONECT      CAA    3 CAB  OAP  CAD
CONECT      OAP    2 CAA  CAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAC  HAE
CONECT      CAC    3 OAP  CAE  CAG
CONECT      CAG    3 CAC  CAK  CAJ
CONECT      CAK    3 CAG  CAH  HAK
CONECT      CAH    3 CAK  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CAJ  HAI
CONECT      CAJ    3 CAG  CAI  OAS
CONECT      OAS    2 CAJ  CAL
CONECT      CAL    4 OAS  FAN  FAO  FAM
CONECT      FAN    1 CAL
CONECT      FAO    1 CAL
CONECT      FAM    1 CAL
CONECT     HOAQ    1 OAQ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
END   
HET    A04             26
HETNAM     A04 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID
FORMUL      A04    C12 H7 F3 O4

RESIDUE   A05     24
CONECT      OAN    2 CAB HOAN
CONECT      CAB    3 OAN  OAO  CAA
CONECT      OAO    1 CAB
CONECT      CAA    3 CAB  OAM  CAD
CONECT      OAM    2 CAA  CAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAC  HAE
CONECT      CAC    3 OAM  CAE  CAG
CONECT      CAG    3 CAC  CAK  CAJ
CONECT      CAK    3 CAG  CAH  HAK
CONECT      CAH    3 CAK  CAF  HAH
CONECT      CAF    3 CAH  NAL  CAI
CONECT      NAL    3 CAF  OAQ  OAP
CONECT      OAQ    1 NAL
CONECT      OAP    1 NAL
CONECT      CAI    3 CAF  CAJ  HAI
CONECT      CAJ    3 CAG  CAI CLAR
CONECT     CLAR    1 CAJ
CONECT     HOAN    1 OAN
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    A05             24
HETNAM     A05 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID
FORMUL      A05    C11 H6 Cl1 N1 O5

RESIDUE   A06     37
CONECT      C1     3 C6   C2   C14
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   CL2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C8     3 C9   C13  N9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N14
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N9
CONECT      C14    4 C1   C16  C17  H14
CONECT      C16    4 C15  C14 H161 H162
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  O1   O2
CONECT      O1     2 C18  HO1
CONECT      O2     1 C18
CONECT      CL1    1 C11
CONECT      N9     3 C8   C15  HA
CONECT      CL2    1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      HA     1 N9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO1    1 O1
END   
HET    A06             37
HETNAM     A06 (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chloropheny
HETNAM   2 A06 l)butanoic acid
FORMUL      A06    C17 H14 Cl2 N2 O2

RESIDUE   A07     38
CONECT      C1     3 C2   C6   C17
CONECT      CL1    1 C12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 CL1  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C1   C12  C16
CONECT      N20    3 C14  N21 HN20
CONECT      N21    2 N20  C22
CONECT      C22    3 C15  N21  N23
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  C25  O35
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C29  H26 H26A
CONECT      C29    4 C26  H29 H29A H29B
CONECT      O35    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN20    1 N20
END   
HET    A07             38
HETNAM     A07 N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide
FORMUL      A07    C17 H16 Cl1 N3 O1

RESIDUE   A08     25
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C4   C8   C16  H5
CONECT      C8     3 C7   C9   N14
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  N14  CL2
CONECT      N14    2 C8   C12
CONECT      CL2    1 C12
CONECT      C16    2 C7   N17
CONECT      N17    1 C16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
END   
HET    A08             25
HETNAM     A08 (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitril
HETNAM   2 A08 e
FORMUL      A08    C13 H8 Cl2 N2

RESIDUE   A09     18
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   O3   HN1
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 N1   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    A09             18
HETNAM     A09 N-hydroxybenzenesulfonamide
FORMUL      A09    C6 H7 N1 O3 S1

RESIDUE   A0A     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   CM1
CONECT      CM1    3 OD2  OM2  HM1
CONECT      OM2    1 CM1
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HM1    1 CM1
CONECT      HOT    1 OXT
END   
HET    A0A             18
HETNAM     A0A (2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID
FORMUL      A0A    C5 H7 N1 O5

RESIDUE   A0B     36
CONECT      O3     2 C19  H2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   BR3
CONECT      O4     1 C19
CONECT      C6     3 C5   C7   O
CONECT      C7     3 C6   C8   BR2
CONECT      C8     3 C7   C3   O1
CONECT      C9     3 C10  C1   O1
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C10  C12  O2
CONECT      C12    3 C11  C    BR
CONECT      C13    3 C14  C18  C2
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  CL3
CONECT      C      3 C12  C1   H
CONECT      O      1 C6
CONECT      C1     3 C9   C    C2
CONECT      C16    3 C15  C17  CL2
CONECT      C17    3 C16  C18  CL1
CONECT      C18    3 C13  C17  CL
CONECT      C19    3 O3   O4   C14
CONECT      C2     3 C13  C1   C3
CONECT      C3     3 C4   C8   C2
CONECT      O1     2 C8   C9
CONECT      O2     1 C11
CONECT      BR     1 C12
CONECT      BR1    1 C10
CONECT      BR2    1 C7
CONECT      BR3    1 C5
CONECT      CL     1 C18
CONECT      CL1    1 C17
CONECT      CL2    1 C16
CONECT      CL3    1 C15
CONECT      H2     1 O3
CONECT      H1     1 C4
CONECT      H      1 C
END   
HET    A0B             36
HETSYN     A0B Cyanosine
HETNAM     A0B Phloxine B
FORMUL      A0B    C20 H3 Br4 Cl4 O5 1-

RESIDUE   A0C     30
CONECT      O1     1 C9
CONECT      C9     3 O1   N3   C8
CONECT      N3     3 C9  H31N H32N
CONECT      C8     3 C9   C7   N2
CONECT      C7     3 C8   C6   H7
CONECT      N2     2 C8   O
CONECT      O      2 N2   C6
CONECT      C6     3 C7   O    C5
CONECT      C5     4 C6   S   H51C H52C
CONECT      S      2 C5   C4
CONECT      C4     3 S    N    N1
CONECT      N      2 C4   C3
CONECT      C3     3 N    C10  C2
CONECT      C10    4 C3  H101 H102 H103
CONECT      C2     3 C3   C1   H2
CONECT      N1     2 C4   C1
CONECT      C1     3 C2   N1   C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H7     1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    A0C             30
HETNAM     A0C 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole
HETNAM   2 A0C -3-carboxamide
FORMUL      A0C    C11 H12 N4 O2 S1

RESIDUE   A0D     48
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   C3   O4
CONECT      C3     4 C2   N5   C8   H3
CONECT      O4     1 C2
CONECT      N5     3 C3   C6   C19
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C3   C7   H8   H8A
CONECT      C9     4 C10  C11  C18  H9
CONECT      C10    4 N1   C9   C16  H10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C18  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C10  C15  C17  H16
CONECT      C17    4 C12  C16  H17 H17A
CONECT      C18    4 C9   C14  H18 H18A
CONECT      C19    4 N5   C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    A0D             48
HETSYN     A0D PF-877423; (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-
HETSYN   2 A0D 2-carboxamide
HETNAM     A0D N-adamantan-2-yl-1-ethyl-D-prolinamide
FORMUL      A0D    C17 H28 N2 O

RESIDUE   A0E     68
CONECT      C4     3 C5   N3   NAM
CONECT      C5     3 C4   C6   CAV
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAA    3 CAB  CAF  OAH
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  FAG
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  NAJ
CONECT      CAI    4 OAH  H5   H6   H7
CONECT      CAK    4 CAL  NAJ  H8   H9
CONECT      CAL    4 CAK  NAM  H10  H11
CONECT      CAN    4 CAO  NAM  H12  H13
CONECT      CAO    4 CAN  NAJ  H14  H15
CONECT      CAV    3 C5   NAW  H16
CONECT      CAY    3 CAZ  CBD  NAX
CONECT      CAZ    3 CAY  CBA  CBE
CONECT      CBA    3 CAZ  CBB  H17
CONECT      CBB    3 CBA  CBC  H18
CONECT      CBC    3 CBB  CBD  H19
CONECT      CBD    3 CAY  CBC  H20
CONECT      CBE    4 CAZ  NBF  H21  H22
CONECT      CBG    4 CBH  NBF  H23  H24
CONECT      CBH    4 CBG  CBI  H25  H26
CONECT      CBI    3 CBH  OBJ  OBL
CONECT      CBK    4 OBJ  H27  H28  H29
CONECT      FAG    1 CAD
CONECT      NAJ    3 CAF  CAK  CAO
CONECT      NAM    3 C4   CAL  CAN
CONECT      NAW    2 CAV  NAX
CONECT      NAX    3 C6   CAY  NAW
CONECT      NBF    3 CBE  CBG  H30
CONECT      OAH    2 CAA  CAI
CONECT      OBJ    2 CBI  CBK
CONECT      OBL    1 CBI
CONECT      H1     1 C2
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAV
CONECT      H17    1 CBA
CONECT      H18    1 CBB
CONECT      H19    1 CBC
CONECT      H20    1 CBD
CONECT      H21    1 CBE
CONECT      H22    1 CBE
CONECT      H23    1 CBG
CONECT      H24    1 CBG
CONECT      H25    1 CBH
CONECT      H26    1 CBH
CONECT      H27    1 CBK
CONECT      H28    1 CBK
CONECT      H29    1 CBK
CONECT      H30    1 NBF
END   
HET    A0E             68
HETNAM     A0E methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-
HETNAM   2 A0E 1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-b
HETNAM   3 A0E eta-alaninate
FORMUL      A0E    C27 H30 F1 N7 O3

RESIDUE   A0F     46
CONECT      C13    3 C12  N14 H131
CONECT      C15    3 C17  N14  S16
CONECT      C17    3 C15  C18  C29
CONECT      C20    3 C28  C19  O21
CONECT      C22    3 C23  C27  O21
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C20  C29 H281
CONECT      C02    4 C05  F01  F03  F04
CONECT      C05    3 C02  C30  N06
CONECT      C07    3 C08  N06 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C30  N10
CONECT      C11    4 C12  N10 H112 H111
CONECT      C12    3 C13  C11  S16
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C22  C26 H271
CONECT      C29    3 C17  C28 H291
CONECT      C30    3 C05  C09 H301
CONECT      F01    1 C02
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      N06    2 C05  C07
CONECT      N10    3 C09  C11 H101
CONECT      N14    2 C13  C15
CONECT      O21    2 C20  C22
CONECT      S16    2 C15  C12
CONECT     H131    1 C13
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H101    1 N10
END   
HET    A0F             46
HETSYN     A0F N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluor
HETSYN   2 A0F omethyl)pyridin-4-amine
HETNAM     A0F N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(tri
HETNAM   2 A0F fluoromethyl)pyridin-4-amine
FORMUL      A0F    C22 H16 F3 N3 O S

RESIDUE   A0G     12
CONECT      CCC    3 O    CCB  OXT
CONECT      O      1 CCC
CONECT      CCB    3 CCC  NCA  CEU
CONECT      NCA    3 CCB  H2   H3
CONECT      CEU    3 CCB  OEV  H31
CONECT      OEV    2 CEU  H1
CONECT      H31    1 CEU
CONECT      OXT    2 CCC  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 NCA
CONECT      H1     1 OEV
CONECT      H3     1 NCA
END   
HET    A0G             12
HETNAM     A0G (2Z)-2-amino-3-hydroxyprop-2-enoic acid
FORMUL      A0G    C3 H5 N1 O3

RESIDUE   A0H     60
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  N06
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C22
CONECT      N06    3 C02  C05  C07
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N21
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  S14 HN13
CONECT      S14    4 N13  O15  C16  O17
CONECT      O15    1 S14
CONECT      C16    4 S14  H16 H16A H16B
CONECT      O17    1 S14
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C09  C19  H20
CONECT      N21    2 C08  C22
CONECT      C22    3 C05  N21  N23
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  C25  C35
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  C34
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 N28  C32  H33 H33A
CONECT      C34    3 C27  C35  H34
CONECT      C35    3 C24  C34  H35
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    A0H             60
HETNAM     A0H N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo
HETNAM   2 A0H [1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
FORMUL      A0H    C24 H25 Cl1 N6 O3 S1

RESIDUE   A0J     43
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C10  C18
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 C2   N9   O11
CONECT      O11    1 C10
CONECT      C12    3 C5   C13  C16
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  N15
CONECT      N15    3 N14  C16  C17
CONECT      C16    3 C12  N15  H16
CONECT      C17    4 N15 H171 H172 H173
CONECT      C18    4 C2   C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 N9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    A0J             43
HETNAM     A0J 3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE
FORMUL      A0J    C20 H19 N3 O1

RESIDUE   A0K     35
CONECT      C10    4 C09  O11  H1A  H2A
CONECT      C6     4 C5   O6   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      C09    4 C10  C12  O1   H10
CONECT      C12    4 C09  O13  H11  H12
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C09
CONECT      O11    2 C10  H13
CONECT      O13    2 C12  H14
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1A    1 C10
CONECT      H2A    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H10    1 C09
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 O11
CONECT      H14    1 O13
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    A0K             35
HETSYN     A0K (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)pro
HETSYN   2 A0K pan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol; 1,3-di
HETSYN   3 A0K hydroxypropan-2-yl alpha-D-glucoside; 1,3-dihydroxyprop
HETSYN   4 A0K an-2-yl D-glucoside; 1,3-dihydroxypropan-2-yl glucoside
HETNAM     A0K 1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside
FORMUL      A0K    C9 H18 O8

RESIDUE   A0L     75
CONECT      C10    3 C09  N11  O14
CONECT      C15    4 C17  C12  C16  C18
CONECT      C17    4 C15  H1   H2   H3
CONECT      C22    4 C23  N21  H4   H5
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C25  C27  C29
CONECT      C28    3 C23  C27  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  H11  H12
CONECT      C03    4 C02  C04  H13  H14
CONECT      C04    4 C03  C05  H15  H16
CONECT      C05    3 C04  N06  N21
CONECT      C07    3 C08  C41  N06
CONECT      C08    3 C07  C09  C19
CONECT      C09    4 C10  C08  H19  H20
CONECT      C12    3 C15  N11  N13
CONECT      C16    4 C15  H21  H22  H23
CONECT      C18    4 C15  H24  H25  H26
CONECT      C19    3 C08  N21  O20
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C24  C26  H27
CONECT      C27    3 C26  C28  H28
CONECT      C29    3 C26  C30  C34
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C29  C33  H32
CONECT      C35    3 C30  N36  N40
CONECT      C38    3 N40  O37  O39
CONECT      C41    4 C07  H33  H34  H35
CONECT      N06    2 C05  C07
CONECT      N11    2 C10  C12
CONECT      N13    2 C12  O14
CONECT      N21    3 C22  C05  C19
CONECT      N36    2 C35  O37
CONECT      N40    3 C35  C38  H17
CONECT      O14    2 C10  N13
CONECT      O20    1 C19
CONECT      O37    2 C38  N36
CONECT      O39    1 C38
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C41
CONECT      H17    1 N40
END   
HET    A0L             75
HETNAM     A0L 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6
HETNAM   2 A0L -methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)
HETNAM   3 A0L [1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
FORMUL      A0L    C31 H34 N6 O4

RESIDUE   A0M     55
CONECT      C10    3 C9   C12  C16
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C21  C14  C16
CONECT      C17    4 C16  H2   H3   H4
CONECT      C21    3 C15  N20  O23
CONECT      C22    3 C25  C29  N20
CONECT      C24    3 C19  O30  O33
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C27  C29  H6
CONECT      C1     4 C2   C6   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O7
CONECT      C9     3 C10  C5   O11
CONECT      C12    3 C10  C13  H15
CONECT      C14    3 C13  C15  N18
CONECT      C16    3 C10  C15  C17
CONECT      C19    3 C24  N18  N20
CONECT      C25    3 C22  C26  H16
CONECT      C27    3 C26  C28  H17
CONECT      C29    3 C22  C28  H18
CONECT      C31    4 C32  O30  H19  H20
CONECT      C32    4 C31  H21  H22  H23
CONECT      N18    2 C14  C19
CONECT      N20    3 C21  C22  C19
CONECT      O7     2 C6   H24
CONECT      O8     1 C4
CONECT      O11    1 C9
CONECT      O23    1 C21
CONECT      O30    2 C24  C31
CONECT      O33    1 C24
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H15    1 C12
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 O7
END   
HET    A0M             55
HETNAM     A0M ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanyl
HETNAM   2 A0M idene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-c
HETNAM   3 A0M arboxylate
FORMUL      A0M    C25 H22 N2 O6

RESIDUE   A0O     34
CONECT      C10    3 C07  C11 H101
CONECT      C13    3 C17  C09  C16
CONECT      C15    3 O01  O03  C14
CONECT      C17    4 C13 H173 H172 H171
CONECT      O01    2 C15  C06
CONECT      O02    2 C08  C18
CONECT      O03    1 C15
CONECT      C04    3 C05  C06  C08
CONECT      C05    4 C04  C09 H052 H051
CONECT      C06    3 O01  C04  C07
CONECT      C07    3 C10  C06  C12
CONECT      C08    3 O02  C04  C11
CONECT      C09    3 C13  C05  H2
CONECT      C11    3 C10  C08 H111
CONECT      C12    3 C07  C14 H121
CONECT      C14    3 C15  C12 H141
CONECT      C16    4 C13 H162 H163 H161
CONECT      C18    4 O02 H182 H183 H181
CONECT     H101    1 C10
CONECT     H173    1 C17
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT      H2     1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H161    1 C16
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H181    1 C18
END   
HET    A0O             34
HETNAM     A0O 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
FORMUL      A0O    C15 H16 O3

RESIDUE   A0P     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  N3B
CONECT      PG     4 O1G  O2G  N3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      N3B    3 PB   PG  HN3B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3B    1 N3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    A0P             48
HETNAM     A0P 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phospho
HETNAM   2 A0P ryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-
HETNAM   3 A0P 6-amine
FORMUL      A0P    C10 H17 N6 O12 P3

RESIDUE   A0Q     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   N10
CONECT      O7     2 C3   C8
CONECT      C8     4 O7   C9   H4   H5
CONECT      C9     3 C8   C20  C24
CONECT      N10    3 C6   C25  C29
CONECT      C11    3 C2   N12  O13
CONECT      N12    3 C11  C14  H6
CONECT      O13    1 C11
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  N18  H9
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H10
CONECT      C20    3 C9   C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C9   C23  H15
CONECT      C25    4 N10  C26  H16  H17
CONECT      C26    4 C25  N27  H18  H19
CONECT      N27    3 C26  C28  C30
CONECT      C28    4 N27  C29  H21  H22
CONECT      C29    4 N10  C28  H23  H24
CONECT      C30    4 N27  H25  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N12
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C30
END   
HET    A0Q             56
HETNAM     A0Q 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin
HETNAM   2 A0Q -3-yl-benzamide
FORMUL      A0Q    C24 H26 N4 O2

RESIDUE   A0R     34
CONECT      CAT    4 OAS  H1   H2   H3
CONECT      OAS    2 CAT  CAN
CONECT      CAN    3 OAS  CAL  CAK
CONECT      CAL    3 CAN  CAM  H4
CONECT      CAM    3 CAL  CAO  H5
CONECT      CAO    3 CAM  CAP  H6
CONECT      CAP    3 CAO  CAK  H7
CONECT      CAK    3 CAN  CAP  CAI
CONECT      CAI    3 CAK  CAH  H8
CONECT      CAH    3 CAI  CAG  H10
CONECT      CAG    3 CAH  OAJ  CAA
CONECT      OAJ    1 CAG
CONECT      CAA    3 CAG  CAB  CAC
CONECT      CAB    3 CAA  CAD  H12
CONECT      CAD    3 CAB  CAF  H13
CONECT      CAF    3 CAD  OAR  CAE
CONECT      OAR    2 CAF  H14
CONECT      CAE    3 CAF  CAC  H15
CONECT      CAC    3 CAA  CAE  OAQ
CONECT      OAQ    2 CAC  H16
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAT
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAO
CONECT      H7     1 CAP
CONECT      H8     1 CAI
CONECT      H10    1 CAH
CONECT      H12    1 CAB
CONECT      H13    1 CAD
CONECT      H14    1 OAR
CONECT      H15    1 CAE
CONECT      H16    1 OAQ
END   
HET    A0R             34
HETNAM     A0R 2',4'-dihydroxy-2-methoxychalcone
FORMUL      A0R    C16 H14 O4

RESIDUE   A0S     44
CONECT      C4     3 C19  C3   N
CONECT      C5     3 C6   O    N
CONECT      C6     4 C5   N1   H1   H2
CONECT      N1     3 C6   C7   C12
CONECT      C7     3 N1   C8   O1
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  O2   BR
CONECT      C12    4 N1   C13  C19  H5
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      F      1 C16
CONECT      C16    3 C15  F    C17
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C13  C17  H9
CONECT      C19    3 C4   C12  C20
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      C20    3 C19  C1   H12
CONECT      C1     3 C2   C20  C
CONECT      C      4 C1   H13  H14  H15
CONECT      O      1 C5
CONECT      N      3 C4   C5   H16
CONECT      O1     1 C7
CONECT      O2     2 C8   C11
CONECT      BR     1 C11
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C20
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 N
END   
HET    A0S             44
HETNAM     A0S (5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-m
HETNAM   2 A0S ethyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
FORMUL      A0S    C21 H16 Br1 F1 N2 O3

RESIDUE   A0T     52
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  H4   H5
CONECT      N03    3 C02  C04  H6
CONECT      C04    3 N03  C05  N09
CONECT      C05    3 C04  C06  C28
CONECT      C06    3 C05  N07  H7
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  N09  N10
CONECT      N09    2 C04  C08
CONECT      N10    3 C08  C11  H8
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  F27
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  H11  H12  H13
CONECT      C19    3 C14  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23  H14  H15
CONECT      C23    4 C22  O24  H16  H17
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  H18  H19
CONECT      C26    4 N21  C25  H20  H21
CONECT      C28    4 C05  F29  F30  F31
CONECT      F27    1 C13
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 N03
CONECT      H7     1 C06
CONECT      H8     1 N10
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    A0T             52
HETNAM     A0T [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]a
HETNAM   2 A0T mino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-meth
HETNAM   3 A0T anone
FORMUL      A0T    C19 H21 F4 N5 O3

RESIDUE   A0U     47
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  H2   H3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C11    3 N2   N3   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C3   H9
CONECT      C9     3 C10  N1   O1
CONECT      C10    4 C9   N2   H10  H11
CONECT      C12    3 N4   O2   O3
CONECT      C13    4 C14  O3   C15  C16
CONECT      N1     3 C9   C1   C2
CONECT      N2     3 C11  C10  N4
CONECT      C3     3 C4   C8   C2
CONECT      N3     2 C11  H12
CONECT      C1     4 N1   H13  H14  H15
CONECT      C2     4 N1   C3   H16  H17
CONECT      O1     1 C9
CONECT      N4     3 C12  N2   H18
CONECT      O2     1 C12
CONECT      O3     2 C12  C13
CONECT      C15    4 C13  H19  H20  H21
CONECT      C16    4 C13  H22  H23  H24
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 N4
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
END   
HET    A0U             47
HETNAM     A0U ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethy
HETNAM   2 A0U l)amino]-2-oxidanylidene-ethyl]amino]carbamate
FORMUL      A0U    C16 H24 N4 O3

RESIDUE   A0V     23
CONECT      C1     4 B1   N5   H1   H2
CONECT      O13    2 P8   H3
CONECT      P8     4 O13  O9   O10  O4
CONECT      O9     2 P8   H4
CONECT      O10    1 P8
CONECT      O4     2 P8   B1
CONECT      B1     3 C1   O4   O2
CONECT      O2     2 B1   H5
CONECT      N5     3 C1   N9   C6
CONECT      N9     2 N5   N8
CONECT      N8     2 N9   C7
CONECT      C7     3 N8   C6   C10
CONECT      C6     3 N5   C7   H6
CONECT      C10    3 C7   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H7
CONECT      H1     1 C1
CONECT      H2     1 C1
xxCONECT      H3     1 O13
xxCONECT      H4     1 O9
CONECT      H5     1 O2
CONECT      H6     1 C6
CONECT      H7     1 O12
END   
HET    A0V             23
HETNAM     A0V 1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triaz
HETNAM   2 A0V ole-4-carboxylic acid
FORMUL      A0V    C4 H7 B1 N3 O7 P1

RESIDUE   A0W     55
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N21
CONECT      N03    3 C02  C04  C10
CONECT      C04    4 N03  C05  C09 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C04  C08 H092 H091
CONECT      C10    3 N03  O11  C12
CONECT      O11    2 C10 H111
CONECT      C12    3 C10  C13  C20
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C15 H141
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H1
CONECT      O19    1 C13
CONECT      C20    3 C12  N21  O28
CONECT      N21    3 C02  C20  C22
CONECT      C22    4 N21  C23  C27 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C22  C26 H272 H271
CONECT      O28    1 C20
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H111    1 O11
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 O18
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
END   
HET    A0W             55
HETNAM     A0W 2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)p
HETNAM   2 A0W yrimidin-5-yl]carbonylamino]ethanoic acid
FORMUL      A0W    C19 H27 N3 O6

RESIDUE   A0Y     37
CONECT      C4     4 B1   N5   H1   H2
CONECT      S6     4 N5   O7   O8   C9
CONECT      B1     3 C4   O2   O3
CONECT      O2     2 B1   H3
CONECT      O3     2 B1   P1
CONECT      N5     3 C4   S6   H4
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      C9     3 S6   C10  C14
CONECT      C10    3 C9   C11  C20
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C9   C13  H7
CONECT      C15    3 C12  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    4 C10  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      P1     4 O3   O5   O6   O9
CONECT      O5     2 P1   H9
CONECT      O6     1 P1
CONECT      O9     2 P1   H10
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 O2
CONECT      H4     1 N5
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 N16
xxCONECT      H9     1 O5
xxCONECT      H10    1 O9
END   
HET    A0Y             37
HETNAM     A0Y phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trif
HETNAM   2 A0Y luoromethyl)phenyl]sulfonylamino]methyl]borinic acid
FORMUL      A0Y    C9 H10 B1 F3 N5 O7 P1 S1

RESIDUE   A0Z     39
CONECT      CBA    3 NBS  NDB  H1
CONECT      CBD    4 CBE  CBF  H2   H3
CONECT      CBE    4 CBD  CBG  H4   H5
CONECT      CBF    4 CBD  CBI  H6   H7
CONECT      CBG    4 CBE  CBJ  H8   H9
CONECT      CBI    4 CBF  CBL  H10  H11
CONECT      CBJ    4 CBG  CCH  H12  H13
CONECT      CBL    4 CBI  NDB  H14  H15
CONECT      CCH    3 CBJ  OAI  O1
CONECT      CCO    3 CCP  CCQ  IAW
CONECT      CCP    3 CCO  CCR  IAX
CONECT      CCQ    3 CCO  CCS  IAY
CONECT      CCR    3 CCP  CCT  IAZ
CONECT      CCS    3 CCQ  CCT  NBS
CONECT      CCT    3 CCR  CCS  NDB
CONECT      IAW    1 CCO
CONECT      IAX    1 CCP
CONECT      IAY    1 CCQ
CONECT      IAZ    1 CCR
CONECT      NBS    2 CBA  CCS
CONECT      NDB    3 CBA  CBL  CCT
CONECT      OAI    1 CCH
CONECT      H1     1 CBA
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CBE
CONECT      H5     1 CBE
CONECT      H6     1 CBF
CONECT      H7     1 CBF
CONECT      H8     1 CBG
CONECT      H9     1 CBG
CONECT      H10    1 CBI
CONECT      H11    1 CBI
CONECT      H12    1 CBJ
CONECT      H13    1 CBJ
CONECT      H14    1 CBL
CONECT      H15    1 CBL
CONECT      O1     2 CCH  H16
CONECT      H16    1 O1
END   
HET    A0Z             39
HETNAM     A0Z 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic 
HETNAM   2 A0Z acid
FORMUL      A0Z    C15 H16 I4 N2 O2

RESIDUE   A11     37
CONECT      CL     1 C2
CONECT      C2     3 CL   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   N8
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      C15    3 N12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    A11             37
HETNAM     A11 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO
HETNAM   2 A11 XYLATE
FORMUL      A11    C13 H18 Cl1 N3 O2

RESIDUE   A12     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   HXT
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT      HXT    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A12             44
HETSYN     A12 ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE
HETNAM     A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      A12    C11 H17 N5 O9 P2

RESIDUE   A13     18
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C9
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     4 C1   H81  H82  H83
CONECT      C9     4 C3   F10  F11  F12
CONECT      F10    1 C9
CONECT      F11    1 C9
CONECT      F12    1 C9
CONECT      H2     1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    A13             18
HETNAM     A13 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE
FORMUL      A13    C6 H6 F3 N3

RESIDUE   A14     46
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  C15
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  C15  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      C30    4 C31  C32  C15  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  C37
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C15    4 C13  C16  C30  H15
CONECT      H2     1 C2
CONECT      H20    1 O20
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H30    1 C30
CONECT      H43    1 O43
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    A14             46
HETNAM     A14 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO
HETNAM   2 A14 }-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARB
HETNAM   3 A14 OXYLIC ACID
FORMUL      A14    C15 H22 N2 O6 S1

RESIDUE   A15     44
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL2
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O3     2 C16  HO3
CONECT      O4     2 C22  HO4
CONECT      CL1    1 C15
CONECT      CL2    1 C21
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    A15             44
HETSYN     A15 A156
HETNAM     A15 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      A15    C24 H14 Cl2 O4

RESIDUE   A16     68
CONECT      C1A    4 C2A  N4B  C7A  H1A
CONECT      C1B    4 C2B  O4C  O5B  H1B
CONECT      C1C    4 C2C  O5C  OXT  H1C
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2A    2 C2A  HA
CONECT      O2B    2 C2B  HB
CONECT      O2C    2 C2C  HC
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3A    2 C3A  HD
CONECT      O3B    2 C3B  HE
CONECT      O3C    2 C3C  HG
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      C4B    4 C3B  N4B  C5B  HF
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      N4B    3 C1A  C4B  H4B
CONECT      O4A    2 C4A  HH
CONECT      O4C    2 C1B  C4C
CONECT      C5A    4 C4A  C6A  C7A  H5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5B    2 C1B  C5B
CONECT      O5C    2 C1C  C5C
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O6A    2 C6A  H6A
CONECT      O6C    2 C6C  H6C
CONECT      C7A    4 C1A  C5A H7A1 H7A2
CONECT      OXT    2 C1C  HOT
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H4B    1 N4B
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      HOT    1 OXT
CONECT      HA     1 O2A
CONECT      H3A    1 C3A
CONECT      HB     1 O2B
CONECT      H3B    1 C3B
CONECT      HC     1 O2C
CONECT      H3C    1 C3C
CONECT      HD     1 O3A
CONECT      H4A    1 C4A
CONECT      HE     1 O3B
CONECT      HF     1 C4B
CONECT      HG     1 O3C
CONECT      H4C    1 C4C
CONECT      HH     1 O4A
CONECT      H5B    1 C5B
CONECT      H5C    1 C5C
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H6A    1 O6A
CONECT      H6C    1 O6C
CONECT      H5A    1 C5A
END   
HET    A16             68
HETNAM     A16 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-
HETNAM   2 A16 5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranos
HETNAM   3 A16 yl)-beta-D-glucopyranose 
FORMUL      A16    C19 H35 N1 O13

RESIDUE   A17     53
CONECT      C1     3 C2   C10  C6
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C10    3 C1   N7   H10
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C16    3 C15  C11  C17
CONECT      O19    1 C18
CONECT      C15    3 C16  C14  H15
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C10  N8
CONECT      N8     2 N7   C9
CONECT      C9     3 C2   N8   C23
CONECT      C11    3 C12  C16  C5
CONECT      C14    3 C13  C15  H14
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    3 C13  O19  N30
CONECT      C20    4 C21  C22  N30  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C20  C21  H22 H22A
CONECT      C23    3 C9   C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  H29 H29A H29B
CONECT      N30    3 C18  C20 HN30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H29    1 C29
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     H21A    1 C21
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN30    1 N30
END   
HET    A17             53
HETNAM     A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-
HETNAM   2 A17 6-yl]benzamide
FORMUL      A17    C26 H23 N3 O1

RESIDUE   A18     25
CONECT      OAN    1 CAE
CONECT      CAE    3 OAN  OAO  CAA
CONECT      OAO    2 CAE HOAO
CONECT      CAA    3 CAE  OAM  CAB
CONECT      OAM    2 CAA  CAD
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 OAM  CAC  CAL
CONECT      CAL    4 CAD  CAK HAL1 HAL2
CONECT      CAK    3 CAL  CAF  CAJ
CONECT      CAF    3 CAK  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAK  CAI CLAP
CONECT     CLAP    1 CAJ
CONECT     HOAO    1 OAO
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    A18             25
HETNAM     A18 5-(2-CHLOROBENZYL)-2-FUROIC ACID
FORMUL      A18    C12 H9 Cl1 O3

RESIDUE   A19     30
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  H11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16 BR18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C19
CONECT     BR18    1 C15
CONECT      C19    3 C17  O20  O21
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 O20
END   
HET    A19             30
HETNAM     A19 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
FORMUL      A19    C13 H9 Br1 Cl1 N1 O4 S1

RESIDUE   A1A     83
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C1   N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 O11  N12  C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C1     4 C4   C22  O6   C10
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
END   
HET    A1A             83
HETNAM     A1A 6-AMINO HEXANOIC ACID
FORMUL      A1A    C33 H40 N4 O6

RESIDUE   A1B     22
CONECT      C8     4 O1   C7   C4   H1
CONECT      O1     2 C8   B
CONECT      C7     4 C8   O12  C6   H2
CONECT      O12    2 C7   H3
CONECT      C6     4 C7   O5   H4   H5
CONECT      O5     2 C6   C4
CONECT      C4     4 C8   O5   C11  O3
CONECT      C11    4 C4   H6   H7   H8
CONECT      O3     2 C4   B
CONECT      B      4 O1   O3   O10  O9
CONECT      O10    2 B    H9
CONECT      O9     2 B    H10
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 O12
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 O10
CONECT      H10    1 O9
END   
HET    A1B             22
HETNAM     A1B 1-deoxy-alpha-L-xylulofuranose-1,2-borate
FORMUL      A1B    C5 H10 B1 O6 1-

RESIDUE   A1C     50
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C1   C7   H2
CONECT      C4     4 C1   S    H3   H4
CONECT      C5     3 C2   C6   CL
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C3   C6   H5
CONECT      C8     4 C9   C20  H6   H7
CONECT      C9     4 C8   N1   H8   H9
CONECT      C10    3 C11  C12  N2
CONECT      C11    3 C10  C16  H10
CONECT      C12    3 C10  C13  H11
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  N1
CONECT      C15    4 C13  C18  H12  H13
CONECT      C16    3 C11  C14  H14
CONECT      C17    4 C6   H15  H16  H17
CONECT      C18    4 C15  C19  H18  H19
CONECT      C19    3 C18  N1   O2
CONECT      C20    4 C8   H20  H21  H22
CONECT      CL     1 C5
CONECT      N1     3 C9   C14  C19
CONECT      N2     3 C10  S    H23
CONECT      O1     1 S
CONECT      O2     1 C19
CONECT      O3     1 S
CONECT      S      4 C4   N2   O1   O3
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N2
END   
HET    A1C             50
HETNAM     A1C 1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-t
HETNAM   2 A1C etrahydroquinolin-6-yl)methanesulfonamide
FORMUL      A1C    C20 H23 Cl1 N2 O3 S1

RESIDUE   A1E     81
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N12  H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C5   C9   H10
CONECT      O11    1 C9
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  N27  C33
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C34
CONECT      C29    3 C24  C28  C37
CONECT      C30    3 C25  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C26  C32  H33
CONECT      C34    4 C28  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C29  C36 H371 H372
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    A1E             81
HETSYN     A1E (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 
HETSYN   2 A1E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC
HETSYN   3 A1E ANE; (R)-TACRINE(10)-HUPYRIDONE
HETNAM     A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]
HETNAM   2 A1E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A1E    C32 H44 N4 O1

RESIDUE   A1F     50
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   F1
CONECT      C3     3 C1   C7   H1
CONECT      C4     4 C1   S    H2   H3
CONECT      C5     3 C2   C6   H4
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C3   C6   H5
CONECT      C8     4 C9   C20  H6   H7
CONECT      C9     4 C8   N1   H8   H9
CONECT      C10    3 C11  C12  N2
CONECT      C11    3 C10  C16  H10
CONECT      C12    3 C10  C13  H11
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  N1
CONECT      C15    4 C13  C18  H12  H13
CONECT      C16    3 C11  C14  H14
CONECT      C17    4 C6   H15  H16  H17
CONECT      C18    4 C15  C19  H18  H19
CONECT      C19    3 C18  N1   O2
CONECT      C20    4 C8   H20  H21  H22
CONECT      F1     1 C2
CONECT      N1     3 C9   C14  C19
CONECT      N2     3 C10  S    H23
CONECT      O1     1 S
CONECT      O2     1 C19
CONECT      O3     1 S
CONECT      S      4 C4   N2   O1   O3
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N2
END   
HET    A1F             50
HETSYN     A1F AMF1alpha
HETNAM     A1F 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-t
HETNAM   2 A1F etrahydroquinolin-6-yl)methanesulfonamide
FORMUL      A1F    C20 H23 F1 N2 O3 S1

RESIDUE   A1G     34
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   CH   CO
CONECT      CG     4 CB   CL   H6   H7
CONECT      CH     4 CB   CI   H8   H9
CONECT      CI     4 CH   CJ   CK   H10
CONECT      CJ     4 CI   CN   H11  H12
CONECT      CK     4 CI   CL   H13  H14
CONECT      CL     4 CG   CK   CM   H15
CONECT      CM     4 CL   CN   H16  H17
CONECT      CN     4 CJ   CM   CO   H18
CONECT      CO     4 CB   CN   H19  H20
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CG
CONECT      H7     1 CG
CONECT      H8     1 CH
CONECT      H9     1 CH
CONECT      H10    1 CI
CONECT      H11    1 CJ
CONECT      H12    1 CJ
CONECT      H13    1 CK
CONECT      H14    1 CK
CONECT      H15    1 CL
CONECT      H16    1 CM
CONECT      H17    1 CM
CONECT      H18    1 CN
CONECT      H19    1 CO
CONECT      H20    1 CO
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    A1G             34
HETNAM     A1G (2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]
HETNAM   2 A1G acetic acid
FORMUL      A1G    C12 H19 N1 O2

RESIDUE   A1H     37
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N11
CONECT      C03    3 C02  N04  C09
CONECT      N04    3 C03  C05  N08
CONECT      C05    3 N04  C06 H051
CONECT      C06    3 C05  N07 H061
CONECT      N07    2 C06  N08
CONECT      N08    2 N04  N07
CONECT      C09    3 C03  N10 H091
CONECT      N10    3 C09  N11 H101
CONECT      N11    3 C02  N10  C12
CONECT      C12    3 N11  N13  C23
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15 H141
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  C23
CONECT      N17    3 C16  C18  C22
CONECT      C18    4 N17  C19 H182 H181
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H212 H211
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    3 C12  C16 H231
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H101    1 N10
CONECT     H141    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
END   
HET    A1H             37
HETNAM     A1H 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-y
HETNAM   2 A1H l)-1~{H}-pyrazol-3-one
FORMUL      A1H    C13 H14 N8 O2

RESIDUE   A1I     33
CONECT      C10    3 C09  N11  H1
CONECT      C15    4 C14  C16  H2   H3
CONECT      C17    3 C16  C18  H4
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C14
CONECT      N03    3 C02  C04  H6
CONECT      C04    4 N03  C05  C08  H7
CONECT      C05    3 C04  O06  O07
CONECT      O06    1 C05
CONECT      O07    2 C05  H8
CONECT      C08    4 C04  C09  H9   H10
CONECT      C09    3 C10  C08  N13
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C09  C12
CONECT      C14    4 C15  C02  C18  H14
CONECT      C16    3 C15  C17  H15
CONECT      C18    4 C17  C14  H17  H18
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H6     1 N03
CONECT      H7     1 C04
CONECT      H8     1 O07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    A1I             33
HETNAM     A1I N-(cyclopent-3-ene-1-carbonyl)-L-histidine
FORMUL      A1I    C12 H15 N3 O3

RESIDUE   A1J     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H5
CONECT      C13    4 C4   S14  H6   H7
CONECT      S14    4 C13  O15  O16  N19
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N19    3 S14  C21  H8
CONECT      C21    4 N19  B22  H9   H10
CONECT      B22    3 C21  O23  O24
CONECT      O23    2 B22  P1
CONECT      O24    2 B22  H11
CONECT      P1     4 O23  O2   O3   O4
CONECT      O2     2 P1   H12
CONECT      O3     2 P1   H13
CONECT      O4     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 O9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 O24
xxCONECT      H12    1 O2
xxCONECT      H13    1 O3
END   
HET    A1J             35
HETNAM     A1J 3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-
HETNAM   2 A1J 3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
FORMUL      A1J    C9 H13 B1 N1 O9 P1 S1

RESIDUE   A1K     50
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     3 C1   C2   H4
CONECT      O1     2 C13  C14
CONECT      C2     3 N1   C3   N6
CONECT      N2     3 C5   C6   H5
CONECT      O2     1 C15
CONECT      C3     3 C2   C4   C6
CONECT      N3     2 C6   C7
CONECT      O3     2 C17  C18
CONECT      C4     3 C3   C5   CL1
CONECT      N4     3 C7   C8   H6
CONECT      C5     3 N2   C4   H7
CONECT      N5     3 C15  C16  C19
CONECT      C6     3 N2   C3   N3
CONECT      N6     2 C2   C7
CONECT      C7     3 N3   N4   N6
CONECT      C8     3 N4   C9   C13
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 O1   C8   C12
CONECT      C14    4 O1   H11  H12  H13
CONECT      C15    3 O2   N5   C11
CONECT      C16    4 N5   C17  H14  H15
CONECT      C17    4 O3   C16  H16  H17
CONECT      C18    4 O3   C19  H18  H19
CONECT      C19    4 N5   C18  H20  H21
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 N2
CONECT      H6     1 N4
CONECT      H7     1 C5
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
END   
HET    A1K             50
HETNAM     A1K [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]py
HETNAM   2 A1K rimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-me
HETNAM   3 A1K thanone
FORMUL      A1K    C19 H21 Cl1 N6 O3

RESIDUE   A1L     67
CONECT      C9     4 N6   H1   H2   H3
CONECT      N6     3 C9   C8   H4
CONECT      C8     3 N6   O3   N4
CONECT      O3     1 C8
CONECT      N4     3 C8   C7   H5
CONECT      C7     3 N4   N5   N3
CONECT      N5     2 C7   H6
CONECT      N3     3 C7   C6   H7
CONECT      C6     4 N3   C5   H8   H9
CONECT      C5     4 C6   C4   H10  H11
CONECT      C4     4 C5   C2   H12  H13
CONECT      C2     4 C4   N2   C1   H14
CONECT      N2     3 C2   C3   H15
CONECT      C3     3 N2   O1   C10
CONECT      O1     1 C3
CONECT      C10    4 C3   N7   H16  H17
CONECT      N7     2 C10  N8
CONECT      N8     2 N7   N9
CONECT      N9     1 N8
CONECT      C1     3 C2   O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C12  C11
CONECT      C12    4 N1   C13  H19  H20
CONECT      C13    3 C12  C20  C24
CONECT      C20    3 C13  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C13  C23  H25
CONECT      C11    4 N1   C14  H26  H27
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H28
CONECT      C16    3 C15  C17  H29
CONECT      C17    3 C16  C18  H30
CONECT      C18    3 C17  C19  H31
CONECT      C19    3 C14  C18  H32
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 N6
CONECT      H5     1 N4
CONECT      H6     1 N5
CONECT      H7     1 N3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C2
CONECT      H15    1 N2
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C19
END   
HET    A1L             67
HETNAM     A1L [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarba
HETNAM   2 A1L moyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]a
HETNAM   3 A1L mino]-2-oxidanylidene-ethyl]-diazonio-azanide
FORMUL      A1L    C24 H31 N9 O3

RESIDUE   A1M     34
CONECT      N      3 C32  N35  H1
CONECT      O10    1 S1
CONECT      S1     4 O10  O8   N11  C2
CONECT      O8     1 S1
CONECT      N11    3 S1   C12  H2
CONECT      C12    4 N11  B13  H3   H4
CONECT      B13    3 C12  O15  O14
CONECT      O15    2 B13  H5
CONECT      O14    2 B13  P1
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H6
CONECT      C6     3 C7   C5   H7
CONECT      C5     3 C6   C4   C32
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C32    3 N    C5   N33
CONECT      N35    2 N    N34
CONECT      N34    2 N35  N33
CONECT      N33    2 C32  N34
CONECT      P1     4 O14  O2   O4   O5
CONECT      O2     2 P1   H10
CONECT      O4     1 P1
CONECT      O5     2 P1   H11
CONECT      H1     1 N
CONECT      H2     1 N11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 O15
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C4
CONECT      H9     1 C3
xxCONECT      H10    1 O2
xxCONECT      H11    1 O5
END   
HET    A1M             34
HETNAM     A1M phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]s
HETNAM   2 A1M ulfonylamino]methyl]borinic acid
FORMUL      A1M    C8 H11 B1 N5 O7 P1 S1

RESIDUE   A1N     53
CONECT      C1     4 C2   H1   H2   H3
CONECT      N1     3 C3   C4   C7
CONECT      O1     2 C2   C5
CONECT      C2     4 C1   O1   C3   H4
CONECT      N2     2 C9   C10
CONECT      O2     2 C15  C16
CONECT      C3     4 N1   C2   H5   H6
CONECT      N3     2 C7   C10
CONECT      C4     4 N1   C5   H7   H8
CONECT      N4     2 N5   C11
CONECT      C5     4 O1   C4   C6   H10
CONECT      N5     3 N4   C12  H9
CONECT      C6     4 C5   H11  H12  H13
CONECT      C7     3 N1   N3   C8
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 N2   C8   C11
CONECT      C10    3 N2   N3   H15
CONECT      C11    3 N4   C9   C21
CONECT      C12    3 N5   C13  C21
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 O2   C14  C20
CONECT      C16    4 O2   C17  C18  C19
CONECT      C17    4 C16  H18  H19  H20
CONECT      C18    4 C16  C19  H21  H22
CONECT      C19    4 C16  C18  H23  H24
CONECT      C20    3 C15  C21  H25
CONECT      C21    3 C11  C12  C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H9     1 N5
END   
HET    A1N             53
HETNAM     A1N (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl
HETNAM   2 A1N )oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
FORMUL      A1N    C21 H25 N5 O2

RESIDUE   A1O     50
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C7   C9
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C7   N1
CONECT      C6     4 C8   C14  H3   H4
CONECT      C7     3 C2   C5   H5
CONECT      C8     4 C6   N2   H6   H7
CONECT      C9     4 C2   C12  H8   H9
CONECT      C10    3 C11  C18  H10
CONECT      C11    3 C10  C19  C20
CONECT      C12    4 C9   C13  H11  H12
CONECT      C13    3 C12  N2   O2
CONECT      C14    4 C6   H13  H14  H15
CONECT      C15    4 C16  S1   H16  H17
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H18
CONECT      C18    3 C10  C16  H19
CONECT      C19    3 C11  C17  H20
CONECT      N1     3 C5   S1   H21
CONECT      N2     3 C1   C8   C13
CONECT      O1     1 S1
CONECT      O2     1 C13
CONECT      O3     1 S1
CONECT      S1     4 C15  N1   O1   O3
CONECT      C20    4 C11  H22  H23  H24
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 N1
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
END   
HET    A1O             50
HETSYN     A1O 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro
HETSYN   2 A1O quinolin-6-yl)methanesulfonamide
HETNAM     A1O Quinabactin
FORMUL      A1O    C20 H24 N2 O3 S1

RESIDUE   A1P     35
CONECT      P      4 O1P  O2P  O5'  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
xxCONECT      H2P    1 O2P
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      HP1    1 P
END   
HET    A1P             35
HETNAM     A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO
HETNAM   2 A1P -PENTOFURANOSYL}-9H-PURIN-2-AMINE
FORMUL      A1P    C10 H14 N5 O5 P1

RESIDUE   A1Q     31
CONECT      C1     4 O1   C2   O5   H1
CONECT      O7     2 C7   HO7
CONECT      O1     2 C1   C8
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 O7   C6   H71  H72
CONECT      C8     4 O1  H81C H82C H83C
CONECT      HO7    1 O7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      HO4    1 O4
END   
HET    A1Q             31
HETSYN     A1Q ALPHA-METHYL HEPTOPYRANOSE; methyl L-glycero-alpha-D-ma
HETSYN   2 A1Q nno-heptoside; methyl L-glycero-D-manno-heptoside; meth
HETSYN   3 A1Q yl L-glycero-manno-heptoside
HETNAM     A1Q methyl L-glycero-alpha-D-manno-heptopyranoside
FORMUL      A1Q    C8 H16 O7

RESIDUE   A1R     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5N
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O5N    2 PB   C5N
CONECT      C5N    4 O5N  C4N H5N1 H5N2
CONECT      N4N    3 C1N  C4N HN4N
CONECT      C1N    4 N4N  C2N H1N1 H1N2
CONECT      O2N    2 C2N HO2N
CONECT      C2N    4 C1N  O2N  C3N  H2N
CONECT      O3N    2 C3N HO3N
CONECT      C3N    4 C2N  O3N  C4N  H3N
CONECT      C4N    4 C5N  N4N  C3N  H4N
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     HN4N    1 N4N
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     HO2N    1 O2N
CONECT      H2N    1 C2N
CONECT     HO3N    1 O3N
CONECT      H3N    1 C3N
CONECT      H4N    1 C4N
END   
HET    A1R             59
HETNAM     A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-
HETNAM   2 A1R YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]
HETNAM   3 A1R ADENOSINE
FORMUL      A1R    C15 H24 N6 O12 P2

RESIDUE   A1S     99
CONECT      C1     4 C2   S1P  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C5   H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C5     4 C3   H9   H10  H11
CONECT      O7A    2 P3B  H12
CONECT      P3B    4 O7A  O9A  O8A  O3B
CONECT      O9A    2 P3B  H13
CONECT      O8A    1 P3B
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H14
CONECT      C2B    4 C3B  O2B  C1B  H15
CONECT      O2B    2 C2B  H16
CONECT      C1B    4 C2B  N9A  O4B  H17
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H18
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H19  H20
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H21
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H22
CONECT      C5B    4 C4B  O5B  H23  H24
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  H25
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  H26
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  H27  H28
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP  H29  H30  H31
CONECT      CEP    4 CBP  H32  H33  H34
CONECT      CAP    4 CBP  OAP  C9P  H35
CONECT      OAP    2 CAP  H36
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H37
CONECT      C7P    4 N8P  C6P  H38  H39
CONECT      C6P    4 C7P  C5P  H40  H41
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H42
CONECT      C3P    4 N4P  C2P  H43  H44
CONECT      C2P    4 C3P  S1P  H45  H46
CONECT      S1P    2 C1   C2P
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
xxCONECT      H12    1 O7A
xxCONECT      H13    1 O9A
CONECT      H14    1 C3B
CONECT      H15    1 C2B
CONECT      H16    1 O2B
CONECT      H17    1 C1B
CONECT      H18    1 C8A
CONECT      H19    1 N6A
CONECT      H20    1 N6A
CONECT      H21    1 C2A
CONECT      H22    1 C4B
CONECT      H23    1 C5B
CONECT      H24    1 C5B
xxCONECT      H25    1 O1A
xxCONECT      H26    1 O4A
CONECT      H27    1 CCP
CONECT      H28    1 CCP
CONECT      H29    1 CDP
CONECT      H30    1 CDP
CONECT      H31    1 CDP
CONECT      H32    1 CEP
CONECT      H33    1 CEP
CONECT      H34    1 CEP
CONECT      H35    1 CAP
CONECT      H36    1 OAP
CONECT      H37    1 N8P
CONECT      H38    1 C7P
CONECT      H39    1 C7P
CONECT      H40    1 C6P
CONECT      H41    1 C6P
CONECT      H42    1 N4P
CONECT      H43    1 C3P
CONECT      H44    1 C3P
CONECT      H45    1 C2P
CONECT      H46    1 C2P
END   
HET    A1S             99
HETSYN     A1S isopentyl-CoA
HETNAM     A1S isopentyl-Coenzyme A
FORMUL      A1S    C26 H46 N7 O16 P3 S1

RESIDUE   A1T     97
CONECT      O25    1 C23
CONECT      C23    3 O25  C26  N22
CONECT      C26    3 C23  C30  N29
CONECT      C30    3 C26  C34  H30
CONECT      C34    3 C30  C36  H34
CONECT      C36    3 C34  C38  C33
CONECT      C38    4 C36  C40 H381 H382
CONECT      C40    4 C38  C43 H401 H402
CONECT      C43    4 C40  C46 H431 H432
CONECT      C46    4 C43  C48 H461 H462
CONECT      C48    4 C46 H481 H482 H483
CONECT      C33    3 C36  N29  H33
CONECT      N29    2 C26  C33
CONECT      N22    3 C23  C24  C21
CONECT      C24    4 N22  C28  C27  H24
CONECT      C28    4 C24  C32 H281 H282
CONECT      C32    4 C28  N35 H321 H322
CONECT      N35    3 C32  C37  C31
CONECT      C37    4 N35  C39 H371 H372
CONECT      C39    3 C37  C42  N41
CONECT      C42    3 C39  C45  H42
CONECT      C45    3 C42  C47  H45
CONECT      C47    3 C45  C44  H47
CONECT      C44    3 C47  N41  H44
CONECT      N41    2 C39  C44
CONECT      C31    4 N35  C27 H311 H312
CONECT      C27    4 C24  C31 H271 H272
CONECT      C21    4 N22  C20 H211 H212
CONECT      C20    3 C21  C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C16    3 C18  C15  H16
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C16  C17  C14
CONECT      C14    3 C15  C11  C12
CONECT      C11    3 C14  C7   H11
CONECT      C7     3 C11  C4   H7
CONECT      C12    3 C14  C8   H12
CONECT      C8     3 C12  C4   H8
CONECT      C4     3 C7   C8   C2
CONECT      C2     3 C4   O1   N3
CONECT      O1     1 C2
CONECT      N3     3 C2   C6   C5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C10    4 C6   C13 H101 H102
CONECT      C13    4 C10  C9  H131 H132
CONECT      C9     4 C13  C5   H91  H92
CONECT      C5     4 N3   C9   H51  H52
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H33    1 C33
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H44    1 C44
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    A1T             97
HETNAM     A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]M
HETNAM   2 A1T ETHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE
HETNAM   3 A1T -2-CARBOXAMIDE
FORMUL      A1T    C41 H49 N5 O2

RESIDUE   A1U     17
CONECT      CAB    3 CAC  NAA  H1
CONECT      CAC    3 CAB  CAG  NAD
CONECT      CAE    3 CAF  CAH  NAD
CONECT      CAF    3 CAE  NAA  OAI
CONECT      CAG    4 CAC  H2   H3   H4
CONECT      CAH    4 CAE  H5   H6   H7
CONECT      NAA    2 CAB  CAF
CONECT      NAD    2 CAC  CAE
CONECT      OAI    2 CAF  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAG
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H9     1 OAI
END   
HET    A1U             17
HETNAM     A1U 3,5-dimethylpyrazin-2-ol
FORMUL      A1U    C6 H8 N2 O1

RESIDUE   A1V     46
CONECT      C10    3 C13  N09  C11
CONECT      C13    3 C10  N14  C18
CONECT      C15    3 N14  C16  C27
CONECT      C17    3 C16  C18  H1
CONECT      C21    3 C22  C24  N20
CONECT      C22    3 C21  S23  H2
CONECT      C24    3 C21  O25  O26
CONECT      N01    3 C02  H3   H4
CONECT      C02    4 N01  C03  H6   H7
CONECT      C03    3 C02  N04  S07
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C08
CONECT      C06    3 C05  S07  H8
CONECT      S07    2 C03  C06
CONECT      C08    3 C05  N09  S12
CONECT      N09    2 C10  C08
CONECT      C11    3 C10  S12  H9
CONECT      S12    2 C08  C11
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C17  H10
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  N20  S23
CONECT      N20    2 C21  C19
CONECT      S23    2 C22  C19
CONECT      O25    2 C24  H11
CONECT      O26    1 C24
CONECT      C27    3 C15  N28  S31
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  C32
CONECT      C30    3 C29  S31  H12
CONECT      S31    2 C27  C30
CONECT      C32    3 C29  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  H13
CONECT      H1     1 C17
CONECT      H2     1 C22
CONECT      H3     1 N01
CONECT      H4     1 N01
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C06
CONECT      H9     1 C11
CONECT      H10    1 C16
CONECT      H11    1 O25
CONECT      H12    1 C30
CONECT      H13    1 O34
END   
HET    A1V             46
HETNAM     A1V 2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridin
HETNAM   2 A1V e-2,5-diyl)bis(thiazole-4-carboxylic acid)
FORMUL      A1V    C20 H12 N6 O4 S4

RESIDUE   A1X     36
CONECT      OAE    1 CAD
CONECT      CAD    3 OAE  OAC  CAF
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CAA  HAB HABA
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAF    4 CAD  OAJ  CAG  HAF
CONECT      OAJ    2 CAF HOAJ
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    3 CAG  OAI  NAK
CONECT      OAI    1 CAH
CONECT      NAK    3 CAH  NAL  CAN
CONECT      NAL    3 NAK HNAL HNAA
CONECT      CAN    4 NAK  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  CAM  HAO
CONECT      CAP    4 CAO  HAP HAPA HAPB
CONECT      CAM    4 CAO  HAM HAMA HAMB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HOAJ    1 OAJ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAL    1 NAL
CONECT     HNAA    1 NAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
END   
HET    A1X             36
HETNAM     A1X ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-
HETNAM   2 A1X oxobutanoate
FORMUL      A1X    C10 H20 N2 O4

RESIDUE   A1Y     31
CONECT      N3     3 C8   C5   C11
CONECT      C4     3 C3   N1   C12
CONECT      N2     1 C7
CONECT      C7     2 N2   C6
CONECT      C6     3 C7   C2   C5
CONECT      C9     4 C8   O1   H7   H8
CONECT      C8     4 N3   C9   H5   H6
CONECT      C1     4 C2   H3   H2   H1
CONECT      C2     3 C6   C1   C3
CONECT      C3     3 C4   C2   H4
CONECT      N1     2 C4   C5
CONECT      C5     3 N3   C6   N1
CONECT      O1     2 C9   C10
CONECT      C10    4 O1   C11  H10  H9
CONECT      C11    4 N3   C10  H11  H12
CONECT      C12    4 C4   H14  H13  H15
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H4     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C12
CONECT      H13    1 C12
CONECT      H15    1 C12
END   
HET    A1Y             31
HETNAM     A1Y 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
FORMUL      A1Y    C12 H15 N3 O1

RESIDUE   A1Z     32
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  C21
CONECT      C03    3 C02  C04  N11
CONECT      C04    3 C03  N05  O10
CONECT      N05    3 C04  C06 H051
CONECT      C06    4 N05  C07 H061 H062
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H1
CONECT      O09    1 C07
CONECT      O10    1 C04
CONECT      N11    2 C03  C12
CONECT      C12    3 N11  C13 H121
CONECT      C13    3 C12  C21  C14
CONECT      C21    3 C02  C13 H211
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  CL   C18
CONECT      CL     1 C16
CONECT      C18    3 C16  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C14  C19 H201
CONECT     H011    1 O01
CONECT     H051    1 N05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H1     1 O08
CONECT     H121    1 C12
CONECT     H211    1 C21
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    A1Z             32
HETSYN     A1Z GSK128863
HETNAM     A1Z Vadadustat
FORMUL      A1Z    C14 H11 Cl1 N2 O4

RESIDUE   A20     17
CONECT      OAD    1 SAH
CONECT      SAH    4 OAD  OAB  OAC  CAG
CONECT      OAB    1 SAH
CONECT      OAC    2 SAH  H10
CONECT      CAG    4 SAH  CAF  H1   H2
CONECT      CAF    4 CAG  CAE  H3   H4
CONECT      CAE    4 CAF  NAA  H5   H6
CONECT      NAA    3 CAE  H7   H8
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 NAA
CONECT      H8     1 NAA
CONECT      H10    1 OAC
END   
HET    A20             17
HETNAM     A20 3-aminopropane-1-sulfonic acid
FORMUL      A20    C3 H9 N1 O3 S1

RESIDUE   A21     33
CONECT      F3     1 C2
CONECT      C2     4 F3   F4   F1   C8
CONECT      F4     1 C2
CONECT      F1     1 C2
CONECT      C8     4 C2   C13  C4   S1
CONECT      C13    3 C8   O2   N2
CONECT      O2     1 C13
CONECT      N2     2 C13  C11
CONECT      C4     4 C8   H4   H4A  H4B
CONECT      S1     2 C8   C11
CONECT      C11    3 N2   S1   N3
CONECT      N3     3 C11  C1   H12
CONECT      C1     4 N3   C3   C6   H1
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C6     3 C1   C18  C22
CONECT      C18    3 C6   F2   C19
CONECT      F2     1 C18
CONECT      C22    3 C6   C21  H22
CONECT      C21    3 C22  C9   H21
CONECT      C9     3 C21  C19  H9
CONECT      C19    3 C18  C9   H19
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H12    1 N3
END   
HET    A21             33
HETNAM     A21 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5
HETNAM   2 A21 -(trifluoromethyl)-1,3-thiazol-4(5H)-one
FORMUL      A21    C13 H12 F4 N2 O1 S1

RESIDUE   A22     76
CONECT      P2D    4 O11  O12  O13  O2D
CONECT      O11    2 P2D H1PA
CONECT      O12    2 P2D H2PA
CONECT      O13    1 P2D
CONECT      P1A    4 O14  O15  O5D  O18
CONECT      O14    2 P1A H5PA
CONECT      O15    1 P1A
CONECT      O5D    2 P1A  C5D
CONECT      C5D    4 O5D  C4D  HD1  HD2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3CA
CONECT      O3D    2 C3D H3OA
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 P2D  C2D
CONECT      C1D    4 O4D  C2D  N9A  H1D
CONECT      N9A    3 C1D  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      P1B    4 O16  O17  O18  O5E
CONECT      O16    2 P1B H1PB
CONECT      O17    1 P1B
CONECT      O18    2 P1A  P1B
CONECT      O5E    2 P1B  C5E
CONECT      C5E    4 O5E  C4E  HE1  HE2
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E H3CB
CONECT      O3E    2 C3E H3OB
CONECT      C2E    4 C3E  O2E  C1E H2CB
CONECT      O2E    2 C2E H2OB
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H6B1 H6B2
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     H1PA    1 O11
xxCONECT     H2PA    1 O12
xxCONECT     H5PA    1 O14
CONECT      HD1    1 C5D
CONECT      HD2    1 C5D
CONECT      H4D    1 C4D
CONECT     H3CA    1 C3D
CONECT     H3OA    1 O3D
CONECT      H2D    1 C2D
CONECT      H1D    1 C1D
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
xxCONECT     H1PB    1 O16
CONECT      HE1    1 C5E
CONECT      HE2    1 C5E
CONECT      H4E    1 C4E
CONECT     H3CB    1 C3E
CONECT     H3OB    1 O3E
CONECT     H2CB    1 C2E
CONECT     H2OB    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT     H6B1    1 N6B
CONECT     H6B2    1 N6B
CONECT      H2B    1 C2B
END   
HET    A22             76
HETSYN     A22 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE
HETNAM     A22 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETNAM   2 A22 ETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H
HETNAM   3 A22 -PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-
HETNAM   4 A22 2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      A22    C20 H27 N10 O16 P3

RESIDUE   A23     39
CONECT      PC     4 O1C  O2C  O3'  O2'
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOC2    1 O2C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A23             39
HETNAM     A23 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      A23    C10 H13 N5 O9 P2

RESIDUE   A24     59
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO1
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  N1'
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C3'  O1'  O2'
CONECT      O1'    1 N1'
CONECT      O2'    1 N1'
CONECT      C7'    3 C5'  O3'  N2'
CONECT      O3'    1 C7'
CONECT      N2'    3 C7'  C8' HN21
CONECT      O1B    2 C2B  C6B
CONECT      C2B    4 O1B  C3B H2A1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C3B  C5B  C7B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 O1B  C5B H6A1 H6'2
CONECT      C7B    4 N4'  C8' H7'1 H7'2
CONECT      C8'    4 N2'  C7B H8'1 H8'2
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O6
CONECT     H2'1    1 C2'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     HN21    1 N2'
CONECT     H2A1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H7'1    1 C7B
CONECT     H7'2    1 C7B
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
END   
HET    A24             59
HETSYN     A24 BMSC-0011
HETNAM     A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)
HETNAM   2 A24 -GALACTOPYRANOSIDE
FORMUL      A24    C19 H27 N3 O10

RESIDUE   A25     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL7
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C5
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   C23  H91  H92
CONECT      N10    3 C3   C11  H10
CONECT      C11    3 N10  N12  O13
CONECT      N12    3 C11  C14  H12
CONECT      O13    1 C11
CONECT      C14    3 N12  N15  C19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  O20
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H19
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  C24 H221 H222
CONECT      C23    4 C9   C24 H231 H232
CONECT      C24    4 C22  C23 H241 H242
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 N10
END   
HET    A25             41
HETSYN     A25 7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1
HETSYN   2 A25 .0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE
HETNAM     A25 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,1
HETNAM   2 A25 5,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE
FORMUL      A25    C16 H17 Cl1 N4 O3

RESIDUE   A26     28
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N15
CONECT      C11    4 C3   F12  F13  F14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C6   C16 HN11
CONECT      C16    3 N15  C17  O25
CONECT      C17    3 C16  C18  C19
CONECT      C18    2 C17  N26
CONECT      C19    3 C17  O20  C21
CONECT      O20    2 C19 HO20
CONECT      C21    4 C19 H211 H212 H213
CONECT      O25    1 C16
CONECT      N26    1 C18
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN11    1 N15
CONECT     HO20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    A26             28
HETSYN     A26 ANTIPROLIFERATIVE AGENT A771726
HETNAM     A26 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but
HETNAM   2 A26 -2-enamide
FORMUL      A26    C12 H9 F3 N2 O2

RESIDUE   A27     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N31
CONECT      C16    3 C15  C17  C33
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C13  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O30
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O30    2 C23 HO30
CONECT      N31    3 C15  N32 HN31
CONECT      N32    2 N31  C33
CONECT      C33    3 C16  N32  N34
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  C36  O46
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C40  H37 H37A
CONECT      C40    4 C37  H40 H40A H40B
CONECT      O46    1 C35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO30    1 O30
CONECT     HN34    1 N34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HN31    1 N31
END   
HET    A27             49
HETNAM     A27 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanam
HETNAM   2 A27 ide
FORMUL      A27    C23 H21 N3 O2

RESIDUE   A28     38
CONECT      C1     3 C2   C4   C10
CONECT      C2     3 C1   C3   F16
CONECT      C3     3 C2   C9   F17
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 N6   C9   HN5
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   N18
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C3   N5   C8
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      F16    1 C2
CONECT      F17    1 C3
CONECT      N18    3 C7   C19 HN18
CONECT      C19    3 N18  C20  O21
CONECT      C20    4 C19  C22  H20 H20A
CONECT      O21    1 C19
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HN5    1 N5
END   
HET    A28             38
HETNAM     A28 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide
FORMUL      A28    C17 H15 F2 N3 O1

RESIDUE   A29     18
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   H2
CONECT      C7     3 C8   C1   O7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   H3
CONECT      O7     1 C7
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      H5     1 C5
END   
HET    A29             18
HETNAM     A29 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
FORMUL      A29    C8 H6 O4

RESIDUE   A2B     23
CONECT      O13    2 C11  H1
CONECT      C8     4 O1   C7   C4   H2
CONECT      O1     2 C8   B
CONECT      C7     4 C8   O12  C6   H3
CONECT      O12    2 C7   H4
CONECT      C6     4 C7   O5   H5   H6
CONECT      O5     2 C6   C4
CONECT      C4     4 C8   O5   C11  O3
CONECT      C11    4 O13  C4   H7   H8
CONECT      O3     2 C4   B
CONECT      B      4 O1   O3   O10  O9
CONECT      O10    2 B    H9
CONECT      O9     2 B    H10
CONECT      H1     1 O13
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 O12
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 O10
CONECT      H10    1 O9
END   
HET    A2B             23
HETNAM     A2B L-xylulofuranose-1,2-borate
FORMUL      A2B    C5 H10 B1 O7 1-

RESIDUE   A2C     46
CONECT      NAA    3 CAB HNAA HNAB
CONECT      CAB    3 NAA  CAC  NAK
CONECT      CAC    3 CAB  CAD  CAL
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAN  HAE
CONECT      CAF    3 CAG  CAQ  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAS
CONECT      CAI    3 CAH  NAJ  NAT
CONECT      NAJ    2 CAI HNAJ
CONECT      NAK    2 CAB HNAK
CONECT      CAL    3 CAC  CAM  HAL
CONECT      CAM    3 CAL  CAN  CAU
CONECT      CAN    3 CAE  CAM  OAO
CONECT      OAO    2 CAN HOAO
CONECT      OAP    2 CAQ HOAP
CONECT      CAQ    3 CAF  OAP  CAR
CONECT      CAR    3 CAQ  CAS  CAZ
CONECT      CAS    3 CAH  CAR  HAS
CONECT      NAT    3 CAI HNAT HNAC
CONECT      CAU    3 CAM  NAV  HAU
CONECT      NAV    2 CAU  CAW
CONECT      CAW    4 NAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    2 CAX  CAZ
CONECT      CAZ    3 CAR  NAY  HAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HOAO    1 OAO
CONECT     HOAP    1 OAP
CONECT      HAS    1 CAS
CONECT     HNAT    1 NAT
CONECT     HNAC    1 NAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
END   
HET    A2C             46
HETNAM     A2C 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hy
HETNAM   2 A2C droxybenzenecarboximidamide)
FORMUL      A2C    C18 H20 N6 O2

RESIDUE   A2D     71
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5E
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D  HD1  HD2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3CA
CONECT      O3D    2 C3D H3OA
CONECT      C2D    4 C3D  O2D  C1D H2CA
CONECT      O2D    2 C2D H2OA
CONECT      C1D    4 O4D  C2D  N9A  H1D
CONECT      N9A    3 C1D  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5E    2 PB   C5E
CONECT      C5E    4 O5E  C4E  HE1  HE2
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E H3CB
CONECT      O3E    2 C3E H3OB
CONECT      C2E    4 C3E  O2E  C1E H2CB
CONECT      O2E    2 C2E H2OB
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H6B1 H6B2
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT      HD1    1 C5D
CONECT      HD2    1 C5D
CONECT      H4D    1 C4D
CONECT     H3CA    1 C3D
CONECT     H3OA    1 O3D
CONECT     H2CA    1 C2D
CONECT     H2OA    1 O2D
CONECT      H1D    1 C1D
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      HE1    1 C5E
CONECT      HE2    1 C5E
CONECT      H4E    1 C4E
CONECT     H3CB    1 C3E
CONECT     H3OB    1 O3E
CONECT     H2CB    1 C2E
CONECT     H2OB    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT     H6B1    1 N6B
CONECT     H6B2    1 N6B
CONECT      H2B    1 C2B
END   
HET    A2D             71
HETSYN     A2D BIS(ADENOSINE)-5'-DIPHOSPHATE
HETNAM     A2D BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDR
HETNAM   2 A2D OXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE
FORMUL      A2D    C20 H26 N10 O13 P2

RESIDUE   A2E     81
CONECT      O11    1 C9
CONECT      C9     3 O11  C8   N10
CONECT      C8     3 C9   C7   H8
CONECT      N10    3 C9   C5   H10
CONECT      C5     3 N10  C6   C4
CONECT      C6     4 C5   C1   H61  H62
CONECT      C4     3 C5   C7   C3
CONECT      C7     3 C8   C4   H7
CONECT      C3     4 C4   C2   N12  H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   H11 H12A
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C30  C26
CONECT      C30    4 C25  C31 H301 H302
CONECT      C26    3 C25  C33  N27
CONECT      C33    4 C26  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C30  C32 H311 H312
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C34  C29
CONECT      C34    3 C28  C35  H34
CONECT      C29    3 C24  C28  C37
CONECT      C37    3 C29  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
END   
HET    A2E             81
HETSYN     A2E (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 
HETSYN   2 A2E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC
HETSYN   3 A2E ANE; (S)-TACRINE(10)-HUPYRIDONE
HETNAM     A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]
HETNAM   2 A2E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A2E    C32 H44 N4 O1

RESIDUE   A2F     15
CONECT      F      1 C2
CONECT      C2     3 F    N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN7    1 N7
END   
HET    A2F             15
HETSYN     A2F 2-fluoro-7H-purin-6-amine
HETNAM     A2F 2-fluoroadenine
FORMUL      A2F    C5 H4 F1 N5

RESIDUE   A2G     30
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    A2G             30
HETSYN     A2G N-acetyl-alpha-D-galactosamine; 2-acetamido-2-deoxy-alp
HETSYN   2 A2G ha-D-galactose; 2-acetamido-2-deoxy-D-galactose; 2-acet
HETSYN   3 A2G amido-2-deoxy-galactose; N-ACETYL-2-DEOXY-2-AMINO-GALAC
HETSYN   4 A2G TOSE
HETNAM     A2G 2-acetamido-2-deoxy-alpha-D-galactopyranose
FORMUL      A2G    C8 H15 N1 O6

RESIDUE   A2H     60
CONECT      B      4 O1   C12  O2'  O3'
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      CL     1 C13
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C17  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 CL   C11  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O19
CONECT      C17    4 C10  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      O19    2 C16  C20
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    A2H             60
HETNAM     A2H 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxabo
HETNAM   2 A2H rol-1-ol modified adenosine
FORMUL      A2H    C20 H22 B1 Cl1 N6 O9 P1 3-

RESIDUE   A2I     48
CONECT      C11    3 C10  C12 H111
CONECT      C14    3 C9   C13 H141
CONECT      N15    3 C16  C13 H151
CONECT      C16    3 N15  O17  C18
CONECT      C22    3 C23  N21  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25  C26
CONECT      C1     3 C2   C6  H011
CONECT      C2     3 C1   C3  H021
CONECT      C3     3 C2   C4  H031
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6  H051
CONECT      C6     3 C1   C5  H061
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C9  H082 H081
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9  H101
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C14  N15  C12
CONECT      O17    1 C16
CONECT      C18    4 C16  S19 H182 H181
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  N21  N25
CONECT      N21    2 C22  C20
CONECT      N25    2 C24  C20
CONECT      C26    4 C24 H261 H263 H262
CONECT      C27    4 C22 H273 H271 H272
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 N15
CONECT     H231    1 C23
CONECT     H011    1 C1
CONECT     H021    1 C2
CONECT     H031    1 C3
CONECT     H051    1 C5
CONECT     H061    1 C6
CONECT     H082    1 C8
CONECT     H081    1 C8
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    A2I             48
HETNAM     A2I 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymet
HETNAM   2 A2I hyl)phenyl]ethanamide
FORMUL      A2I    C21 H21 N3 O2 S1

RESIDUE   A2J     20
CONECT      C4     3 N2   C3   C5
CONECT      N2     2 C4   C8
CONECT      C7     3 C8   N1   O1
CONECT      C6     3 C1   C5   H5
CONECT      C9     4 C8   F1   F2   F3
CONECT      C8     3 N2   C7   C9
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   N1
CONECT      N1     3 C7   C5   H1
CONECT      O1     1 C7
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      H5     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H1     1 N1
END   
HET    A2J             20
HETNAM     A2J 3-(trifluoromethyl)quinoxalin-2(1H)-one
FORMUL      A2J    C9 H5 F3 N2 O1

RESIDUE   A2K     75
CONECT      O33    1 C1
CONECT      C1     3 O33  C4   C3
CONECT      C4     3 C1   C20  H4
CONECT      C20    3 C4   C6   C19
CONECT      C6     4 C20  C7  H61C H62C
CONECT      C19    3 C20  C5   C8
CONECT      C5     4 C19  C3  H51C H52C
CONECT      C3     4 C1   C5  H31C H32C
CONECT      C8     3 C19  C11  C9
CONECT      C11    4 C8   C10  C21  H11
CONECT      C10    4 C11  C12 H101 H102
CONECT      C12    4 C10  C16  C13  C15
CONECT      C16    4 C12 H161 H162 H163
CONECT      C13    4 C12  C14  C9   H13
CONECT      C14    4 C13  C2  H141 H142
CONECT      C9     4 C8   C13  C7   H9
CONECT      C7     4 C6   C9  H71C H72C
CONECT      C15    4 C12  C22  C2   H15
CONECT      C22    3 C15  O24  C23
CONECT      O24    1 C22
CONECT      C23    4 C22  C31  C30  H23
CONECT      C31    4 C23  C30 H311 H312
CONECT      C30    4 C23  C31 H301 H302
CONECT      C2     4 C14  C15  C39  H2
CONECT      C39    3 C2   C40  H39
CONECT      C40    3 C39 H401 H402
CONECT      C21    3 C11  C29  C25
CONECT      C29    3 C21  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  C32
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C21  C26  H25
CONECT      C32    3 C27  C38  C34
CONECT      C38    3 C32  N37  H38
CONECT      N37    2 C38  C36
CONECT      C36    3 N37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C32  C35  H34
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H2     1 C2
CONECT      H23    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H35    1 C35
END   
HET    A2K             75
HETNAM     A2K (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethe
HETNAM   2 A2K nyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,1
HETNAM   3 A2K 4,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
FORMUL      A2K    C35 H37 N1 O2

RESIDUE   A2L     47
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    A2L             47
HETNAM     A2L 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A2L    C13 H20 N5 O8 P1

RESIDUE   A2M     40
CONECT      P      4 OP1  OP3  O5'  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      CM'    4 O2' HM'1 HM'2 HM'3
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      OP2    2 P   HOP2
xxCONECT     HOP2    1 OP2
END   
HET    A2M             40
HETNAM     A2M 2'-O-methyladenosine 5'-(dihydrogen phosphate)
FORMUL      A2M    C11 H16 N5 O7 P1

RESIDUE   A2N     65
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PBL
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      OAC    1 CAY
CONECT      OAD    2 PBL HOAD
CONECT      OAE    1 PBM
CONECT      OAF    2 CBC HOAF
CONECT      OAI    2 CBF HOAI
CONECT      OAJ    1 PBL
CONECT      OAK    2 PBM HOAK
CONECT      CAO    4 OAU  CBH  HAO HAOA
CONECT      NAS    3 CAY  CBI HNAS
CONECT      OAU    2 CAO  PBM
CONECT      OAV    2 CBC  CBH
CONECT      OAX    2 PBL  PBM
CONECT      CAY    3 CAA  OAC  NAS
CONECT      CBC    4 OAF  OAV  CBI  HBC
CONECT      CBF    4 OAI  CBH  CBI  HBF
CONECT      CBH    4 CAO  OAV  CBF  HBH
CONECT      CBI    4 NAS  CBC  CBF  HBI
CONECT      PBL    4 O5'  OAD  OAJ  OAX
CONECT      PBM    4 OAE  OAK  OAU  OAX
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAD    1 OAD
CONECT     HOAF    1 OAF
CONECT     HOAI    1 OAI
xxCONECT     HOAK    1 OAK
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT      HBC    1 CBC
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    A2N             65
HETSYN     A2N 2'-N-Acetyl ADP ribose
HETNAM     A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrof
HETNAM   2 A2N uran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y
HETNAM   3 A2N l)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen 
HETNAM   4 A2N diphosphate
FORMUL      A2N    C17 H26 N6 O14 P2

RESIDUE   A2O     47
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C7   C9
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C7   N1
CONECT      C6     4 C8   C14  H3   H4
CONECT      C7     3 C2   C5   H5
CONECT      C8     4 C6   N2   H6   H7
CONECT      C9     4 C2   C12  H8   H9
CONECT      C10    3 C11  C18  H10
CONECT      C11    3 C10  C19  H11
CONECT      C12    4 C9   C13  H12  H13
CONECT      C13    3 C12  N2   O2
CONECT      C14    4 C6   H14  H15  H16
CONECT      C15    4 C16  S1   H17  H18
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H19
CONECT      C18    3 C10  C16  H20
CONECT      C19    3 C11  C17  H21
CONECT      N1     3 C5   S1   H22
CONECT      N2     3 C1   C8   C13
CONECT      O1     1 S1
CONECT      O2     1 C13
CONECT      O3     1 S1
CONECT      S1     4 C15  N1   O1   O3
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 N1
END   
HET    A2O             47
HETNAM     A2O N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-ph
HETNAM   2 A2O enylmethanesulfonamide
FORMUL      A2O    C19 H22 N2 O3 S1

RESIDUE   A2P     42
CONECT      P1     4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P1   C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A2P             42
HETNAM     A2P ADENOSINE-2'-5'-DIPHOSPHATE
FORMUL      A2P    C10 H15 N5 O10 P2

RESIDUE   A2Q     15
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
END   
HET    A2Q             15
HETSYN     A2Q cyclohex-2-enone
HETNAM     A2Q cyclohex-2-en-1-one
FORMUL      A2Q    C6 H8 O1

RESIDUE   A2R     64
CONECT      OP3    2 P2' HOP3
CONECT      P2'    4 OP3  OP1  OP2  O2'
CONECT      OP1    2 P2' HOP1
CONECT      OP2    1 P2'
CONECT      O2'    2 P2'  C2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O4'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    P1
CONECT      P1     4 O3   O11  O12 O15'
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT     O15'    2 P1  C15'
CONECT     C15'    4O15' C14' H5'3 H5'4
CONECT     C14'    4C15' C13' O14' H14'
CONECT     C13'    4C14' O13' C12' H13'
CONECT     O13'    2C13' H16'
CONECT     C12'    4C13' O12' C11' H12'
CONECT     O12'    2C12' H15'
CONECT     C11'    4C12' O14' O11' H11'
CONECT     O14'    2C14' C11'
CONECT     O11'    2C11' H17'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO2    1 O2
xxCONECT     HO11    1 O11
CONECT     H5'3    1C15'
CONECT     H5'4    1C15'
CONECT     H14'    1C14'
CONECT     H13'    1C13'
CONECT     H16'    1O13'
CONECT     H12'    1C12'
CONECT     H15'    1O12'
CONECT     H11'    1C11'
CONECT     H17'    1O11'
END   
HET    A2R             64
HETNAM     A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P
HETNAM   2 A2R HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-
HETNAM   3 A2R 3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN 
HETNAM   4 A2R DIPHOSPHATE
FORMUL      A2R    C15 H24 N5 O17 P3

RESIDUE   A2T     88
CONECT      O22    1 C20
CONECT      C20    3 O22  C23  N19
CONECT      C23    3 C20  C27  C26
CONECT      C27    3 C23  C31  H27
CONECT      C31    3 C27  C33  H31
CONECT      C33    3 C31  C35  C30
CONECT      C35    4 C33  C37 H351 H352
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  C42 H391 H392
CONECT      C42    4 C39  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      C30    3 C33  C26  H30
CONECT      C26    3 C23  C30  H26
CONECT      N19    3 C20  C21  C18
CONECT      C21    4 N19  C25  C24  H21
CONECT      C25    4 C21  C29 H251 H252
CONECT      C29    4 C25  N32 H291 H292
CONECT      N32    3 C29  C34  C28
CONECT      C34    4 N32  C36 H341 H342
CONECT      C36    4 C34  C38 H361 H362
CONECT      C38    4 C36  C41  C40  H38
CONECT      C41    4 C38 H411 H412 H413
CONECT      C40    4 C38 H401 H402 H403
CONECT      C28    4 N32  C24 H281 H282
CONECT      C24    4 C21  C28 H241 H242
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    3 C18  C15  C16
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C15  C12  H13
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  N44
CONECT      N44    3 C12  C45  C4
CONECT      C45    4 N44 H451 H452 H453
CONECT      C4     3 N44  C2   C8
CONECT      C2     3 C4   C3   H2
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   N6   H9
CONECT      N6     2 C9   C3
CONECT      C3     3 C2   N6   H3
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 C3
END   
HET    A2T             88
HETNAM     A2T N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDI
HETNAM   2 A2T N-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
FORMUL      A2T    C35 H48 N4 O1

RESIDUE   A2V     50
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C1   C7   H2
CONECT      C4     4 C1   S    H3   H4
CONECT      C5     3 C2   C6   F1
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C3   C6   F2
CONECT      C8     4 C9   C20  H5   H6
CONECT      C9     4 C8   N1   H7   H8
CONECT      C10    3 C11  C12  N2
CONECT      C11    3 C10  C16  H9
CONECT      C12    3 C10  C13  H10
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  N1
CONECT      C15    4 C13  C18  H11  H12
CONECT      C16    3 C11  C14  H13
CONECT      C17    4 C6   H14  H15  H16
CONECT      C18    4 C15  C19  H17  H18
CONECT      C19    3 C18  N1   O2
CONECT      C20    4 C8   H19  H20  H21
CONECT      F1     1 C5
CONECT      F2     1 C7
CONECT      N1     3 C9   C14  C19
CONECT      N2     3 C10  S    H22
CONECT      O1     1 S
CONECT      O2     1 C19
CONECT      O3     1 S
CONECT      S      4 C4   N2   O1   O3
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 N2
END   
HET    A2V             50
HETSYN     A2V AMF2beta
HETNAM     A2V 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3
HETNAM   2 A2V ,4-tetrahydroquinolin-6-yl)methanesulfonamide
FORMUL      A2V    C20 H22 F2 N2 O3 S1

RESIDUE   A2W     39
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C16  N08  H3
CONECT      C17    4 C16  N18  H4   H5
CONECT      C20    3 C19  N21  H6
CONECT      C22    3 N18  N21  H7
CONECT      C24    3 C02  C23  H8
CONECT      C02    3 C24  C03  F01
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  C23
CONECT      C06    3 C05  C16  N07
CONECT      C09    3 C10  C14  N08
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C09  H13
CONECT      C16    3 C15  C17  C06
CONECT      C19    3 C20  N18  H14
CONECT      C23    3 C24  C05  H15
CONECT      F01    1 C02
CONECT      N07    2 C06  N08
CONECT      N08    3 C15  C09  N07
CONECT      N18    3 C17  C22  C19
CONECT      N21    2 C20  C22
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C19
CONECT      H15    1 C23
END   
HET    A2W             39
HETNAM     A2W 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyr
HETNAM   2 A2W azole
FORMUL      A2W    C19 H15 F1 N4

RESIDUE   A2X     45
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  S07
CONECT      C06    3 C01  C05 H061
CONECT      S07    2 C05  C08
CONECT      C08    3 S07  C09  C13
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C08  C12 H131
CONECT      N14    3 C11  C15 H141
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  S18 H171 H172
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  N20  N24
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  N24  C25
CONECT      N24    2 C19  C23
CONECT      C25    4 C23 H252 H253 H251
CONECT      C26    4 C21 H262 H263 H261
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H261    1 C26
END   
HET    A2X             45
HETNAM     A2X 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfa
HETNAM   2 A2X nylphenyl)ethanamide
FORMUL      A2X    C20 H19 N3 O1 S2

RESIDUE   A2Y     45
CONECT      O      2 N1   C11
CONECT      S      2 C1   C12
CONECT      C1     3 S    C2   H1
CONECT      N1     2 O    C9
CONECT      C2     3 C1   C3   H2
CONECT      N2     4 C5   C10 H1N2 H2N2
CONECT      C3     3 C2   C12  H3
CONECT      C4     3 C9   C11  H44
CONECT      C5     4 N2   C9   H15  H25
CONECT      C9     3 N1   C4   C5
CONECT      C10    4 N2   C61  C62  C63
CONECT      C11    3 O    C4   C12
CONECT      C12    3 S    C3   C11
CONECT      C61    4 C10  C71 H161 H261
CONECT      C62    4 C10  C72 H362 H462
CONECT      C63    4 C10  C73 H563 H663
CONECT      C71    4 C61  C81  C83 H171
CONECT      C72    4 C62  C81  C82 H272
CONECT      C73    4 C63  C82  C83 H373
CONECT      C81    4 C71  C72 H181 H281
CONECT      C82    4 C72  C73 H382 H482
CONECT      C83    4 C71  C73 H583 H683
CONECT      H44    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT     H161    1 C61
CONECT     H261    1 C61
CONECT     H362    1 C62
CONECT     H462    1 C62
CONECT     H563    1 C63
CONECT     H663    1 C63
CONECT     H171    1 C71
CONECT     H272    1 C72
CONECT     H373    1 C73
CONECT     H181    1 C81
CONECT     H281    1 C81
CONECT     H382    1 C82
CONECT     H482    1 C82
CONECT     H583    1 C83
CONECT     H683    1 C83
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
END   
HET    A2Y             45
HETNAM     A2Y (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl
HETNAM   2 A2Y }tricyclo[3.3.1.1~3,7~]decan-1-aminium
FORMUL      A2Y    C18 H23 N2 O1 S1 1+

RESIDUE   A2Z     27
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C3   C8   C16
CONECT      O1     2 C5   C12
CONECT      C2     3 C1   C3   C10
CONECT      O2     2 C4   C12
CONECT      C3     3 N1   C2   C4
CONECT      O3     1 C8
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C8     3 N1   O3   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   C15
CONECT      C12    4 O1   O2   H12 H12A
CONECT      C15    4 C10  H15 H15A H15B
CONECT      C16    4 N1   H16 H16A H16B
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    A2Z             27
HETNAM     A2Z 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
FORMUL      A2Z    C12 H11 N1 O3

RESIDUE   A30     30
CONECT      C1     4 C2   OH   H1   H6
CONECT      C2     4 C1   H3   H4   H5
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 C1   CZ
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H6     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    A30             30
HETNAM     A30 O-ethyl-L-tyrosine
FORMUL      A30    C11 H15 N1 O3

RESIDUE   A31    135
CONECT      C1     4 C2   C6   C7   C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 C1   C10  H7   H7A
CONECT      C8     4 C3   C10  H8   H8A
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C7   C8   C9   H10
CONECT      C11    3 C1   N12  O13
CONECT      N12    3 C11  C14 HN12
CONECT      O13    1 C11
CONECT      C14    4 N12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31 HN30
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  O34  H33 H33A
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  H35 H35A
CONECT      C36    4 C35  O37  H36 H36A
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    4 C38  O40  H39 H39A
CONECT      O40    2 C39  C41
CONECT      C41    4 O40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  N44  H43 H43A
CONECT      N44    3 C43  C45 HN44
CONECT      C45    3 N44  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  S52  C59  H51
CONECT      S52    2 C51  C53
CONECT      C53    4 S52  C54  H53 H53A
CONECT      C54    4 C53  N58  C59  H54
CONECT      N56    3 C57  C59 HN56
CONECT      C57    3 N56  N58  O59
CONECT      N58    3 C54  C57 HN58
CONECT      C59    4 C51  C54  N56  H59
CONECT      O59    1 C57
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN44    1 N44
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     HN56    1 N56
CONECT     HN58    1 N58
CONECT      H59    1 C59
END   
HET    A31            135
HETNAM     A31 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4
HETNAM   2 A31 -d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-
HETNAM   3 A31 (8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]
HETNAM   4 A31 amino}octyl)pentanediamide
FORMUL      A31    C44 H76 N6 O8 S1

RESIDUE   A32     62
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO1
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  N1'
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C3'  O1'  O2'
CONECT      O1'    1 N1'
CONECT      O2'    1 N1'
CONECT      C7'    3 C5'  O3'  N2'
CONECT      O3'    1 C7'
CONECT      N2'    3 C7'  C9' HN21
CONECT      O1B    2 C2B  C6B
CONECT      C2B    4 O1B  C3B H2A1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C3B  C5B  C7B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 O1B  C5B H6A1 H6'2
CONECT      C7B    4 N4'  C8' H7'1 H7'2
CONECT      C8'    4 C7B  C9' H8'1 H8'2
CONECT      C9'    4 N2'  C8' H9'1 H9'2
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O6
CONECT     H2'1    1 C2'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     HN21    1 N2'
CONECT     H2A1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H7'1    1 C7B
CONECT     H7'2    1 C7B
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
END   
HET    A32             62
HETSYN     A32 BMSC-0010
HETNAM     A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL
HETNAM   2 A32 )-GALACTOPYRANOSIDE
FORMUL      A32    C20 H29 N3 O10

RESIDUE   A33     22
CONECT      C1     3 C2   O12  O11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C9   NZ
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O51  O52
CONECT      O92    1 C9
CONECT      C9     3 C3   O92  O91
CONECT      O91    2 C9   H91
CONECT      O12    1 C1
CONECT      O11    2 C1   H11
CONECT      NZ     3 C3   HZ1  HZ2
CONECT      O51    2 C5   H51
CONECT      O52    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      H91    1 O91
CONECT      H11    1 O11
CONECT      H51    1 O51
END   
HET    A33             22
HETNAM     A33 2-(carboxymethyl)-D-aspartic acid
FORMUL      A33    C6 H9 N1 O6

RESIDUE   A34     39
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      C11    4 N6  H111 H112 H113
CONECT      N6     3 C6   C11  H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
END   
HET    A34             39
HETNAM     A34 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A34    C11 H16 N5 O6 P1

RESIDUE   A35     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   CH2  H2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H6N1 H6N2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      O3P    2 P    H3P
CONECT      CH2    4 N2  HH21 HH22 HH23
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
xxCONECT      H3P    1 O3P
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    A35             41
HETNAM     A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A35    C11 H17 N6 O6 P1

RESIDUE   A36     40
CONECT      S      4 N1   O1   O2   C4
CONECT      N1     3 S    C11  H1
CONECT      O1     1 S
CONECT      C2     3 C3   C10  H2
CONECT      N2     3 C12  C13  C15
CONECT      O2     1 S
CONECT      C3     3 C2   C4   C7
CONECT      C4     4 S    C3  H41C H42C
CONECT      C6     4 C15 H61C H62C H63C
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  F01
CONECT      C10    3 C2   C9   H10
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    4 N2   C14 H131 H132
CONECT      C15    4 N2   C6  H151 H152
CONECT      C14    4 C13 H141 H142 H143
CONECT      F01    1 C9
CONECT      H1     1 N1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H7     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    A36             40
HETNAM     A36 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulf
HETNAM   2 A36 onamide
FORMUL      A36    C13 H21 F1 N2 O2 S1

RESIDUE   A37     29
CONECT      C      3 C2   C6   H
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S
CONECT      C6     3 C    C5   CL3
CONECT      S      4 C5   O    O9   N
CONECT      O      1 S
CONECT      O9     1 S
CONECT      N      3 S    C11  HN
CONECT      C11    3 N    N12  O20
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL1  C17
CONECT      CL1    1 C15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  O20
CONECT      O20    2 C11  C19
CONECT      CL2    1 C3
CONECT      CL3    1 C6
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN     1 N
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    A37             29
HETNAM     A37 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESUL
HETNAM   2 A37 FONAMIDE
FORMUL      A37    C13 H7 Cl3 N2 O3 S1

RESIDUE   A38     37
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O      1 C8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
END   
HET    A38             37
HETNAM     A38 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      A38    C10 H14 N5 O7 P1

RESIDUE   A39     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CH3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CH3    4 O2' HH31 HH32 HH33
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    A39             40
HETNAM     A39 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A39    C11 H16 N5 O7 P1

RESIDUE   A3A     36
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    3 C8A  C4A  C1'
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C8A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      P      4 OP1  OP2  O6'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4'  H5' H5''
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 N9A  O5'  C2'  H1'
CONECT      O1     2 P    HO1
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
xxCONECT      HO1    1 O1
END   
HET    A3A             36
HETNAM     A3A 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
FORMUL      A3A    C10 H14 N5 O6 P1

RESIDUE   A3B     14
CONECT      CAA    3 CAE HAA1 HAA2
CONECT      CAE    3 CAA  CAG  HAE
CONECT      CAG    4 CAE  CAF  NAB  HAG
CONECT      CAF    3 CAG  OAD  OAC
CONECT      OAD    1 CAF
CONECT      OAC    1 CAF
CONECT      NAB    4 CAG HAB1 HAB2 HAB3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HAB3    1 NAB
END   
HET    A3B             14
HETSYN     A3B 2-AMMONIOBUT-3-ENOATE; 2-AMINO-3-BUTENOATE
HETNAM     A3B D-VINYLGLYCINE
FORMUL      A3B    C4 H7 N O2

RESIDUE   A3C     66
CONECT      C01    4 O01  C02  H01 H01A
CONECT      O01    2 C01  P02
CONECT      C02    4 C01  N03  H02 H02A
CONECT      P02    4 O01  O03  O06  O07
CONECT      N03    3 C02  C11  C13
CONECT      O03    2 P02  P04
CONECT      P04    4 O03  O05  O08  O09
CONECT      O05    2 P04 HO05
CONECT      O06    1 P02
CONECT      O07    2 P02 HO07
CONECT      O08    1 P04
CONECT      O09    2 P04 HO09
CONECT      C11    4 N03  C12  H11 H11A
CONECT      C12    4 C11  C21  H12 H12A
CONECT      C13    4 N03  H13 H13A H13B
CONECT      C21    4 C12  C22  C30  H21
CONECT      C22    3 C21  C23  C31
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27  C32  C33
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C21  C25  C29  C34
CONECT      C31    3 C22  H31 H31A
CONECT      C32    4 C26  H32 H32A H32B
CONECT      C33    4 C26  H33 H33A H33B
CONECT      C34    4 C30  H34 H34A H34B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
xxCONECT     HO05    1 O05
xxCONECT     HO07    1 O07
xxCONECT     HO09    1 O09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    A3C             66
HETSYN     A3C 13-aza-13,14-dihydrocopalyl diphosphate
HETNAM     A3C 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methyliden
HETNAM   2 A3C edecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen
HETNAM   3 A3C  diphosphate
FORMUL      A3C    C19 H37 N1 O7 P2

RESIDUE   A3D     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N H81N H82N H83N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H81N    1 C8N
CONECT     H82N    1 C8N
CONECT     H83N    1 C8N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    A3D             72
HETNAM     A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
FORMUL      A3D    C22 H28 N6 O14 P2

RESIDUE   A3E     54
CONECT      O      2 C19  C20
CONECT      C1     4 C2   H1   H2   H3
CONECT      N1     3 C2   N3   C4
CONECT      C2     4 C1   N1   C3   H4
CONECT      N2     2 N3   C5
CONECT      C3     4 C2   H5   H6   H7
CONECT      N3     2 N1   N2
CONECT      C4     3 N1   C5   H8
CONECT      N4     2 C9   C10
CONECT      C5     3 N2   C4   C6
CONECT      N5     3 C10  H9   H10
CONECT      C6     3 C5   C7   C10
CONECT      N6     3 C17  C18  C21
CONECT      C7     3 C6   C8   H12
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 N4   C8   H13
CONECT      C10    3 N4   N5   C6
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 C11  C15  H17
CONECT      C17    4 N6   C14  H18  H19
CONECT      C18    4 N6   C19  H20  H21
CONECT      C19    4 O    C18  H22  H23
CONECT      C20    4 O    C21  H24  H25
CONECT      C21    4 N6   C20  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 N5
CONECT      H10    1 N5
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
END   
HET    A3E             54
HETNAM     A3E 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2
HETNAM   2 A3E ,3-triazol-4-yl)pyridin-2-amine
FORMUL      A3E    C21 H26 N6 O1

RESIDUE   A3F     46
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      CAC    4 OAQ  HAC HACA HACB
CONECT      NAD    3 CAS HNAD HNAA
CONECT      OAE    2 CAR HOAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAR  HAG
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAI    3 NAN  CAU  HAI
CONECT      CAJ    3 CAR  CAT  HAJ
CONECT      CAK    3 CAV  CAW  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAU  CAY  HAM
CONECT      NAN    2 CAI  CAS
CONECT      OAO    2 CAA  CAW
CONECT      OAP    2 CAB  CAX
CONECT      OAQ    2 CAC  CAZ
CONECT      CAR    3 OAE  CAG  CAJ
CONECT      CAS    3 NAD  NAN  CAY
CONECT      CAT    3 CAH  CAJ  CAU
CONECT      CAU    3 CAI  CAM  CAT
CONECT      CAV    3 CAK  CAL  CAY
CONECT      CAW    3 CAK  OAO  CAZ
CONECT      CAX    3 CAL  OAP  CAZ
CONECT      CAY    3 CAM  CAS  CAV
CONECT      CAZ    3 OAQ  CAW  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    A3F             46
HETNAM     A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]pheno
HETNAM   2 A3F l
FORMUL      A3F    C20 H20 N2 O4

RESIDUE   A3G     40
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    C3'  HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    HA   HAA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 N8   C2'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    A3G             40
HETNAM     A3G 3'-deoxy-3'-(glycylamino)adenosine
FORMUL      A3G    C12 H17 N7 O4

RESIDUE   A3H     41
CONECT      N      2 C1   C6
CONECT      C      3 C1   C2   H1
CONECT      C1     3 N    C    N3
CONECT      N1     3 C3   C6   H2
CONECT      C2     3 C    C5   C8
CONECT      N2     1 C7
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C1   C14  H4
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 N5   C16  C17
CONECT      C5     3 C2   C4   C6
CONECT      N5     2 N4   C14
CONECT      C6     3 N    N1   C5
CONECT      C7     2 N2   C4
CONECT      C8     3 C2   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C8   C12  H8
CONECT      C14    3 N3   N5   C15
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 N4   C15  H10
CONECT      C17    4 N4   H11  H12  H13
CONECT      C18    4 C12  H14  H15  H16
CONECT      H1     1 C
CONECT      H2     1 N1
CONECT      H3     1 C3
CONECT      H4     1 N3
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    A3H             41
HETNAM     A3H 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H
HETNAM   2 A3H }-pyrrolo[2,3-b]pyridine-3-carbonitrile
FORMUL      A3H    C19 H16 N6

RESIDUE   A3I     79
CONECT      C13    4 C11  C14  H1   H2
CONECT      C15    3 C07  C16  H3
CONECT      C17    4 C22  C16  C18  H5
CONECT      C20    4 C21  C19  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C17  C21  O23  H10
CONECT      C28    4 C27  C29  H11  H12
CONECT      C02    3 C03  N36  O01
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  C05  O24
CONECT      C05    4 C04  C06  C07  C18
CONECT      C06    4 C05  H14  H15  H16
CONECT      C07    4 C15  C05  C08  H17
CONECT      C08    4 C07  C09  H18  H19
CONECT      C09    4 C08  C11  O10  H20
CONECT      C11    4 C13  C09  C12  H21
CONECT      C12    4 C11  C34  H22  H23
CONECT      C14    4 C13  H24  H25  H26
CONECT      C16    3 C15  C17  H27
CONECT      C18    4 C17  C05  C19  H29
CONECT      C19    4 C20  C18  H30  H31
CONECT      C25    3 C03  C27  O26
CONECT      C27    4 C28  C25  C34  N36
CONECT      C29    4 C28  C30  C31  H33
CONECT      C30    4 C29  H34  H35  H36
CONECT      C31    3 C29  C32  C33
CONECT      C32    4 C31  H38  H39  H40
CONECT      C33    3 C31  C34  H41
CONECT      C34    4 C12  C27  C33  C35
CONECT      C35    4 C34  H43  H44  H45
CONECT      N36    3 C02  C27  H46
CONECT      O01    1 C02
CONECT      O10    2 C09  H47
CONECT      O23    2 C22  H48
CONECT      O24    1 C04
CONECT      O26    2 C25  H49
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C09
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C33
CONECT      H43    1 C35
CONECT      H44    1 C35
CONECT      H45    1 C35
CONECT      H46    1 N36
CONECT      H47    1 O10
CONECT      H48    1 O23
CONECT      H49    1 O26
END   
HET    A3I             79
HETNAM     A3I (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,
HETNAM   2 A3I 8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7
HETNAM   3 A3I ,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(methen
HETNAM   4 A3I o)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15
HETNAM   5 A3I H)-dione
FORMUL      A3I    C30 H43 N O5

RESIDUE   A3J     41
CONECT      N3     1 C11
CONECT      C4     3 C3   C5   H7
CONECT      N2     2 C9   C5
CONECT      C7     3 C6   C8   N4
CONECT      C6     3 C7   C5   N1
CONECT      C9     3 N2   C8   C10
CONECT      C13    4 C12  C14  H10  H11
CONECT      C8     3 C7   C9   C11
CONECT      C16    4 C14  H15  H14  H16
CONECT      C1     4 C2   H2   H4   H3
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     3 C4   C2   N1
CONECT      C5     3 C4   N2   C6
CONECT      N1     3 C6   C3   H1
CONECT      C10    4 C9   F1   F2   F3
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      F3     1 C10
CONECT      C11    2 N3   C8
CONECT      N4     3 C7   C12  C15
CONECT      C12    4 C13  N4   H8   H9
CONECT      C14    4 C13  C16  C15  O1
CONECT      C15    4 N4   C14  H12  H13
CONECT      O1     2 C14  H17
CONECT      H7     1 C4
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H15    1 C16
CONECT      H14    1 C16
CONECT      H16    1 C16
CONECT      H2     1 C1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H1     1 N1
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H17    1 O1
END   
HET    A3J             41
HETNAM     A3J 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(t
HETNAM   2 A3J rifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitril
HETNAM   3 A3J e
FORMUL      A3J    C16 H17 F3 N4 O1

RESIDUE   A3K     31
CONECT      C01    4 C23  H1   H2   H3
CONECT      C23    3 C01  C21  C24
CONECT      C21    3 C23  C30  H4
CONECT      C24    3 C23  C26  H5
CONECT      C26    3 C24  C28  H6
CONECT      C28    3 C26  C30  H7
CONECT      C30    3 C21  C28  C31
CONECT      C31    3 C30  C15  C19
CONECT      C15    3 C31  C16  C12
CONECT      C19    3 C31  C18  H8
CONECT      C18    3 C19  N05  N17
CONECT      N05    3 C18  H9   H10
CONECT      N17    2 C18  C16
CONECT      C16    3 C15  N17  N13
CONECT      N13    3 C16  C10  H11
CONECT      C10    3 N13  C12  H12
CONECT      C12    3 C15  C10  C09
CONECT      C09    2 C12  N08
CONECT      N08    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C19
CONECT      H9     1 N05
CONECT      H10    1 N05
CONECT      H11    1 N13
CONECT      H12    1 C10
END   
HET    A3K             31
HETNAM     A3K 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin
HETNAM   2 A3K e-3-carbonitrile
FORMUL      A3K    C15 H12 N4

RESIDUE   A3M     30
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   C14
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C14    3 N3   C15  O18
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    4 C15  C17  C26  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C14
CONECT      N19    3 C15 H191 H192
CONECT      C26    4 C16 H261 H262 H263
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    A3M             30
HETNAM     A3M 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE
FORMUL      A3M    C9 H18 N2 O1

RESIDUE   A3N     38
CONECT      C13    2 C12  H1
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N5   H2   H3
CONECT      N5     3 C11  C10  H4
CONECT      C10    4 N5   C9   H6   H7
CONECT      C9     4 C10  O1   C8   H8
CONECT      O1     2 C9   C6
CONECT      C8     4 C9   O2   C7   H9
CONECT      O2     2 C8   H10
CONECT      C7     4 C8   O3   C6   H11
CONECT      O3     2 C7   H12
CONECT      C6     4 O1   C7   N3   H13
CONECT      N3     3 C6   C5   C3
CONECT      C5     3 N3   N4   H14
CONECT      N4     2 C5   C2
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 N3   C2   N2
CONECT      N2     2 C3   C4
CONECT      C4     3 N2   N1   H15
CONECT      N1     2 C4   C1
CONECT      C1     3 C2   N1   N6
CONECT      N6     3 C1   H16  H17
CONECT      H1     1 C13
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 N5
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 O2
CONECT      H11    1 C7
CONECT      H12    1 O3
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C4
CONECT      H16    1 N6
CONECT      H17    1 N6
END   
HET    A3N             38
HETNAM     A3N 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
FORMUL      A3N    C13 H16 N6 O3

RESIDUE   A3P     42
CONECT      P1     4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A3P             42
HETNAM     A3P ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      A3P    C10 H15 N5 O10 P2

RESIDUE   A3Q     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   O18
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   N10  H6
CONECT      N10    2 C9   C12
CONECT      C11    3 C7   C12  C15
CONECT      C12    3 N10  C11  N13
CONECT      N13    3 C12  C14  H7
CONECT      C14    3 N13  C15  H8
CONECT      C15    3 C11  C14  C16
CONECT      C16    2 C15  N17
CONECT      N17    1 C16
CONECT      O18    2 C5   H9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 N13
CONECT      H8     1 C14
CONECT      H9     1 O18
END   
HET    A3Q             27
HETNAM     A3Q 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carb
HETNAM   2 A3Q onitrile
FORMUL      A3Q    C14 H9 N3 O1

RESIDUE   A3R     58
CONECT      C3N    4 C2N  C4N  H1   H2
CONECT      C2N    4 C3N  O2N  C1N  H3
CONECT      O2N    2 C2N  H4
CONECT      C1N    4 C2N  N4N  H5   H6
CONECT      N4N    3 C1N  C4N  H7
CONECT      C4N    4 C3N  N4N  C5N  H9
CONECT      C5N    4 C4N  O5N  H10  H11
CONECT      O5N    2 C5N  PB
CONECT      PB     4 O5N  O2B  O1B  O3A
CONECT      O2B    2 PB   H12
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H13
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H17
CONECT      O3'    2 C3'  H18
CONECT      C2'    4 C3'  O2'  C1'  H19
CONECT      O2'    2 C2'  H20
CONECT      C1'    4 O4'  C2'  N9   H21
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H22
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H23
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H24  H25
CONECT      H1     1 C3N
CONECT      H2     1 C3N
CONECT      H3     1 C2N
CONECT      H4     1 O2N
CONECT      H5     1 C1N
CONECT      H6     1 C1N
CONECT      H7     1 N4N
CONECT      H9     1 C4N
CONECT      H10    1 C5N
CONECT      H11    1 C5N
xxCONECT      H12    1 O2B
xxCONECT      H13    1 O2A
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C2'
CONECT      H20    1 O2'
CONECT      H21    1 C1'
CONECT      H22    1 C8
CONECT      H23    1 C2
CONECT      H24    1 N6
CONECT      H25    1 N6
END   
HET    A3R             58
HETNAM     A3R  Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoa
HETNAM   2 A3R lcohol
FORMUL      A3R    C15 H24 N6 O11 P2

RESIDUE   A3S     44
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N8   H3'
CONECT      N8     3 C3'  C    HN8
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C      3 N8   CA   O
CONECT      O      1 C
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      HN8    1 N8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
END   
HET    A3S             44
HETSYN     A3S N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
HETNAM     A3S SERINE-3'-AMINOADENOSINE
FORMUL      A3S    C13 H19 N7 O5

RESIDUE   A3T     47
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    C3'  HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   CG2  HB
CONECT      OG     2 CB   HOG
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 N8   C2'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOG    1 OG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    A3T             47
HETNAM     A3T 3'-deoxy-3'-(L-threonylamino)adenosine
FORMUL      A3T    C14 H21 N7 O5

RESIDUE   A3U     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  NZ
CONECT      NZ     3 CZ   C1   H11
CONECT      OZ     1 C1
CONECT      C1     3 NZ   OZ   C2
CONECT      C2     4 C1   H12  H13  H14
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H11    1 NZ
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      HXT    1 OXT
END   
HET    A3U             30
HETNAM     A3U 4-acetamido-L-phenylalanine
FORMUL      A3U    C11 H14 N2 O3

RESIDUE   A3V     44
CONECT      O      2 C2   H1
CONECT      C2     4 O    C1   C3   H2
CONECT      C1     4 C2   C    H3   H4
CONECT      C      4 C1   N    H5   H6
CONECT      N      3 C    H7   H8
CONECT      C3     3 C2   C15  C4
CONECT      C15    3 C3   C7   H10
CONECT      C7     3 C15  C6   O1
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C3   C5   H13
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C9   H14  H15
CONECT      C9     4 C8   C14  C10  H16
CONECT      C14    4 C9   C13  H17  H18
CONECT      C13    4 C14  C12  H19  H20
CONECT      C12    4 C13  C11  H21  H22
CONECT      C11    4 C12  C10  H23  H24
CONECT      C10    4 C9   C11  H25  H26
CONECT      H1     1 O
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 C15
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C10
CONECT      H26    1 C10
END   
HET    A3V             44
HETNAM     A3V (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
FORMUL      A3V    C16 H25 N1 O2

RESIDUE   A3W     49
CONECT      CAD    4 CAA  NAE  H1   H2
CONECT      CAA    4 CAD  OAB  H3   H4
CONECT      OAB    2 CAA  CAC
CONECT      CAC    4 OAB  CAF  H5   H6
CONECT      CAF    4 CAC  NAE  H7   H8
CONECT      NAE    3 CAD  CAF  CAM
CONECT      CAM    3 NAE  NAR  NAL
CONECT      NAR    2 CAM  CAQ
CONECT      NAL    2 CAM  CAK
CONECT      CAK    3 NAL  NAJ  NAP
CONECT      NAJ    3 CAK  CAI  CAO
CONECT      CAI    4 NAJ  CAH  H9   H10
CONECT      CAH    4 CAI  OAG  H11  H12
CONECT      OAG    2 CAH  CAN
CONECT      CAN    4 OAG  CAO  H13  H14
CONECT      CAO    4 NAJ  CAN  H15  H16
CONECT      NAP    2 CAK  CAQ
CONECT      CAQ    3 NAR  NAP  CAU
CONECT      CAU    3 CAQ  CAT  CAV
CONECT      CAT    3 CAU  NAY  H17
CONECT      NAY    2 CAT  CAZ
CONECT      CAZ    3 NAY  NBC  CBA
CONECT      NBC    3 CAZ  H18  H19
CONECT      CBA    3 CAZ  CAV  H20
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CAW    4 CAV  FBB  FAS  FAX
CONECT      FBB    1 CAW
CONECT      FAS    1 CAW
CONECT      FAX    1 CAW
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAT
CONECT      H18    1 NBC
CONECT      H19    1 NBC
CONECT      H20    1 CBA
END   
HET    A3W             49
HETSYN     A3W PQR309
HETNAM     A3W 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluor
HETNAM   2 A3W omethyl)pyridin-2-amine
FORMUL      A3W    C17 H20 F3 N7 O2

RESIDUE   A3X     29
CONECT      C1     3 C    O    C2
CONECT      N2     3 C7   H4   H5
CONECT      C3     3 C2   C4   H1
CONECT      C5     3 C    C4   H2
CONECT      C6     3 N    C4   C8
CONECT      C7     3 N2   N1   S
CONECT      C9     4 O1   H10  H11  H12
CONECT      N      2 C6   N1
CONECT      C      3 C1   C5   O1
CONECT      O      2 C1   H9
CONECT      C2     3 C1   C3   H
CONECT      C4     3 C3   C5   C6
CONECT      C8     4 C6   H6   H7   H8
CONECT      N1     3 C7   N    H3
CONECT      O1     2 C9   C
CONECT      S      1 C7
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H9     1 O
CONECT      H      1 C2
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H3     1 N1
END   
HET    A3X             29
HETSYN     A3X 1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]t
HETSYN   2 A3X hiourea
HETNAM     A3X N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone
FORMUL      A3X    C10 H13 N3 O2 S

RESIDUE   A3Y     55
CONECT      N3     3 C7   C8   C10
CONECT      C4     3 C3   N1   N4
CONECT      N2     3 C6   C9   C5
CONECT      C7     4 N3   C6   H4   H5
CONECT      C6     4 N2   C7   H2   H3
CONECT      C9     4 N2   C8   H8   H9
CONECT      C13    4 C12  C14  H18  H17
CONECT      C8     4 N3   C9   H7   H6
CONECT      N5     1 C18
CONECT      C18    2 N5   C3
CONECT      C16    4 N4   C15  H23  H22
CONECT      C19    4 C2   F1   F2   F3
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C19  C1   C3
CONECT      C3     3 C4   C18  C2
CONECT      N1     2 C4   C5
CONECT      C5     3 N2   C1   N1
CONECT      C10    4 N3   C11  H10  H11
CONECT      C11    4 C10  O1   H13  H12
CONECT      O1     2 C11  H14
CONECT      N4     3 C4   C16  C12
CONECT      C12    4 C13  N4   H16  H15
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C16  C14  C17  H21
CONECT      C17    4 C15  O2   H24  H25
CONECT      O2     2 C17  H26
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H18    1 C13
CONECT      H17    1 C13
CONECT      H7     1 C8
CONECT      H6     1 C8
CONECT      H23    1 C16
CONECT      H22    1 C16
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C11
CONECT      H12    1 C11
CONECT      H14    1 O1
CONECT      H16    1 C12
CONECT      H15    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 O2
END   
HET    A3Y             55
HETNAM     A3Y 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxy
HETNAM   2 A3Y methyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-ca
HETNAM   3 A3Y rbonitrile
FORMUL      A3Y    C19 H26 F3 N5 O2

RESIDUE   A40     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   CH2  H2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H6N1 H6N2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      O3P    2 P    H3P
CONECT      CH2    4 N2  HH21 HH22 HH23
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
xxCONECT      H3P    1 O3P
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    A40             41
HETNAM     A40 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A40    C11 H17 N6 O6 P1

RESIDUE   A41     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C4   N8   O9   O10
CONECT      N8     3 S7   C11  HN8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      C20    4 C14 H201 H202 H203
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 O18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    A41             33
HETNAM     A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      A41    C14 H13 N1 O4 S1

RESIDUE   A42     35
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   N5   N9
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     2 C1   N8
CONECT      N8     1 C7
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O19
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      O21    2 C16  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      CL1    1 C15
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    A42             35
HETNAM     A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL
HETNAM   2 A42 )UREA
FORMUL      A42    C14 H12 Cl1 N5 O3

RESIDUE   A43     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  N    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C3'  HN1  HN2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    A43             37
HETNAM     A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A43    C10 H15 N6 O5 P1

RESIDUE   A44     47
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O2'  CB' HCA2 HCA1
CONECT      CD'    4 OC' HCD1 HCD2 HCD3
CONECT      OC'    2 CD'  CB'
CONECT      CB'    4 CA'  OC' HCB1 HCB2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     HCA2    1 CA'
CONECT     HCA1    1 CA'
CONECT     HCD1    1 CD'
CONECT     HCD2    1 CD'
CONECT     HCD3    1 CD'
CONECT     HCB1    1 CB'
CONECT     HCB2    1 CB'
xxCONECT     HOP3    1 OP3
END   
HET    A44             47
HETNAM     A44 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A44    C13 H20 N5 O8 P1

RESIDUE   A45     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO5    1 O5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 O19
END   
HET    A45             28
HETNAM     A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 A45 YL)-BENZOIC ACID
FORMUL      A45    C11 H8 N6 O3

RESIDUE   A46     38
CONECT      C4     3 N1   C2   C10
CONECT      N1     3 C4   C6   HN1
CONECT      C6     3 N1   C7   O1
CONECT      C7     3 C6   N2   C8
CONECT      O1     1 C6
CONECT      N2     3 C7   C11  HN2
CONECT      C8     3 C7   C12  H8
CONECT      C11    3 N2   C12  C13
CONECT      C12    3 C8   C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  CL1
CONECT      CL1    1 C16
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   C9   C3
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C3     4 C5   C17  O2   H3
CONECT      C17    4 C3   O3   H17 H17A
CONECT      O2     2 C3   HO2
CONECT      O3     2 C17  HO3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    A46             38
HETNAM     A46 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indol
HETNAM   2 A46 e-2-carboxamide
FORMUL      A46    C17 H15 Cl1 N2 O3

RESIDUE   A47     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   O1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O1     2 N6   C1
CONECT      C1     4 O1  H1C1 H1C2 H1C3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    A47             40
HETNAM     A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A47    C11 H16 N5 O7 P1

RESIDUE   A48     61
CONECT      CAD    4 CAE HAD1 HAD2 HAD3
CONECT      CAE    3 CAD  CAA  CAH
CONECT      CAA    3 CAE  CAB  HAA
CONECT      CAB    3 CAA  CAC  CAF
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAF    3 CAB  CAI  HAF
CONECT      CAI    3 CAF  CAJ  CAH
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAH    3 CAE  CAI  B
CONECT      B      3 CAH  N    CAM
CONECT      N      3 B    CAW  CAP
CONECT      CAW    4 N    CBD HAW1 HAW2
CONECT      CBD    4 CAW  FBF  FBE  FBC
CONECT      FBF    1 CBD
CONECT      FBE    1 CBD
CONECT      FBC    1 CBD
CONECT      CAP    3 N    CAQ  CAX
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAZ  HAR
CONECT      CAZ    3 CAR  OBA  CAY
CONECT      OBA    2 CAZ HOBA
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAX    3 CAP  CAY  HAX
CONECT      CAM    3 B    CAL  CAV
CONECT      CAL    3 CAM  CAG  CAK
CONECT      CAG    4 CAL HAG1 HAG2 HAG3
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAK  CAS  CAU
CONECT      CAS    4 CAT HAS1 HAS2 HAS3
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAM  CAU  CBB
CONECT      CBB    4 CAV HBB1 HBB2 HBB3
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAA    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HOBA    1 OBA
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HAK    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAU    1 CAU
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
END   
HET    A48             61
HETSYN     A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORA
HETSYN   2 A48 NE
HETNAM     A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL
FORMUL      A48    C26 H29 B1 F3 N1 O1

RESIDUE   A49     62
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C31
CONECT      N1     3 C13  HN1 HN1A
CONECT      C31    4 C13  C10  C12  C26
CONECT      C10    4 C31  C12  H10 H10A
CONECT      C12    4 C31  C10  H12 H12A
CONECT      C26    4 C31  N2   H26 H26A
CONECT      N2     3 C26  C17  C19
CONECT      C17    4 N2   C16  H17 H17A
CONECT      C16    4 C17  C14  H16 H16A
CONECT      C19    4 N2   C20  H19 H19A
CONECT      C20    4 C19  C14  H20 H20A
CONECT      C14    4 C16  C20  N12  H14
CONECT      N12    3 C14  C15  C11
CONECT      C15    4 N12  C25  C24  H15
CONECT      C25    4 C15  C24  H25 H25A
CONECT      C24    4 C15  C25  H24 H24A
CONECT      C11    3 N12  O13  C4
CONECT      O13    1 C11
CONECT      C4     3 C11  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   C9   O10  C8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      O10    2 C7  HO10
CONECT      C8     4 C7   F23  F21  F22
CONECT      F23    1 C8
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HO10    1 O10
END   
HET    A49             62
HETNAM     A49 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-
HETNAM   2 A49 cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle
HETNAM   3 A49 thyl]benzamide
FORMUL      A49    C23 H30 F3 N3 O3

RESIDUE   A4A     29
CONECT      C2     4 O1   O2   H2   H2A
CONECT      C4     3 C31  C53  H4
CONECT      C6     3 N6   O6   C53
CONECT      N6     3 C6   C51  HN6
CONECT      O6     1 C6
CONECT      C7     3 C12  C51  H7
CONECT      C8     3 C9   C12  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C7   C8   C13
CONECT      C13    3 C11  C12  C33
CONECT      C31    3 C4   C32  O1
CONECT      C32    3 C31  C33  O2
CONECT      C33    3 C13  C32  C52
CONECT      C51    3 N6   C7   C52
CONECT      C52    3 C33  C51  C53
CONECT      C53    3 C4   C6   C52
CONECT      O1     2 C2   C31
CONECT      O2     2 C2   C32
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
END   
HET    A4A             29
HETSYN     A4A Aristolactam II
HETNAM     A4A [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one
FORMUL      A4A    C16 H9 N1 O3

RESIDUE   A4B     31
CONECT      C4     3 C3   C5   H1
CONECT      C11    4 C10  N    H2   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C6   O
CONECT      C13    3 CL   C12  C7
CONECT      CL     1 C13
CONECT      C12    3 C13  C10  H6
CONECT      C10    3 C11  C12  C9
CONECT      N      3 C11  H7   H8
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C13  C8   C6
CONECT      C6     3 C1   C7   C5
CONECT      O      2 C1   C
CONECT      C      4 O    H12  H13  H14
CONECT      C5     3 C4   C6   H15
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C5
END   
HET    A4B             31
HETNAM     A4B [3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
FORMUL      A4B    C14 H14 Cl1 N1 O1

RESIDUE   A4C    102
CONECT      OD1    1 CD1
CONECT      CD1    3 OD1  ND1  C4
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD8  CD7
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      C4     3 CD1  C3   C12
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C4   C11  N10
CONECT      C11    3 C12  C1   C9
CONECT      C1     3 C2   C11  H1
CONECT      N10    2 C12  C14
CONECT      C14    3 N10  C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C13    3 C14  C8   C9
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N9     3 C9   CX1  HN9
CONECT      CX1    4 N9   CX2 HX11 HX12
CONECT      CX2    4 CX1  CX3 HX21 HX22
CONECT      CX3    4 CX2  CX6 HX31 HX32
CONECT      OD2    1 CD4
CONECT      CD4    3 OD2  ND3  C25
CONECT      ND3    3 CD4  CD5 HND3
CONECT      CD5    4 ND3  CD6 HD51 HD52
CONECT      CD6    4 CD5  ND4 HD61 HD62
CONECT      ND4    3 CD6  CD0  CD9
CONECT      CD0    4 ND4 HD01 HD02 HD03
CONECT      CD9    4 ND4 HD91 HD92 HD93
CONECT      C25    3 CD4  C26  C27
CONECT      C26    3 C25  C15  H26
CONECT      C15    3 C26  C17  H15
CONECT      C27    3 C25  C16  N12
CONECT      C16    3 C27  C17  C24
CONECT      C17    3 C15  C16  H17
CONECT      N12    2 C27  C18
CONECT      C18    3 N12  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C22    3 C18  C23  C24
CONECT      C23    3 C21  C22  H23
CONECT      C24    3 C16  C22  N11
CONECT      N11    3 C24  CX4 HN11
CONECT      CX4    4 N11  CX5 HX41 HX42
CONECT      CX5    4 CX4  CX6 HX51 HX52
CONECT      CX6    4 CX3  CX5 HX61 HX62
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HX11    1 CX1
CONECT     HX12    1 CX1
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT     HND3    1 ND3
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HD01    1 CD0
CONECT     HD02    1 CD0
CONECT     HD03    1 CD0
CONECT     HD91    1 CD9
CONECT     HD92    1 CD9
CONECT     HD93    1 CD9
CONECT      H26    1 C26
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN11    1 N11
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
END   
HET    A4C            102
HETNAM     A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ET
HETNAM   2 A4C HYL]ACRIDINE-4-CARBOXAMIDE}
FORMUL      A4C    C42 H50 N8 O2

RESIDUE   A4D     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAR
CONECT      OAB    2 CAO HOAB
CONECT      OAC    2 CAP HOAC
CONECT      SAD    2 CAG HSAD
CONECT      CAG    4 SAD  CAQ  HAG HAGA
CONECT      OAK    2 CAQ  CAR
CONECT      CAO    4 OAB  CAP  CAQ  HAO
CONECT      CAP    4 OAC  CAO  CAR  HAP
CONECT      CAQ    4 CAG  OAK  CAO  HAQ
CONECT      CAR    4 N9   OAK  CAP  HAR
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HSAD    1 SAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
END   
HET    A4D             32
HETNAM     A4D 5'-thioadenosine
FORMUL      A4D    C10 H13 N5 O3 S1

RESIDUE   A4E     82
CONECT      C1     4 C2   H42  H41  H40
CONECT      C2     4 C1   C3   N39  H43
CONECT      C3     4 C2   N4   H45  H44
CONECT      N4     3 C3   C5   C29
CONECT      C5     4 N4   C6   H46  H47
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H50  H51  H52
CONECT      C12    4 C10  H53  H54  H55
CONECT      C13    3 C10  C28  N14
CONECT      C15    3 C16  N14  C18
CONECT      C16    4 C15  O17  H56  H57
CONECT      O17    2 C16  H58
CONECT      C19    4 C18  C20  H59  H60
CONECT      C21    3 C22  C20  H61
CONECT      C22    3 C21  C23  H62
CONECT      C23    3 C22  C25  F24
CONECT      C25    3 C23  C26  H63
CONECT      C26    3 C25  C20  H64
CONECT      C27    3 C28  C18  H65
CONECT      C28    3 C13  C27  N8
CONECT      C35    4 C36  O34  H74  H73
CONECT      C36    4 C35  C37  N31  H75
CONECT      C37    4 C36  H77  H78  H76
CONECT      C38    4 C29  N39  H80  H79
CONECT      O7     1 C6
CONECT      N8     3 C6   C28  C9
CONECT      C9     4 C10  N8   H49  H48
CONECT      N14    2 C13  C15
CONECT      C18    3 C15  C19  C27
CONECT      C20    3 C19  C21  C26
CONECT      F24    1 C23
CONECT      C29    4 N4   C38  C30  H66
CONECT      C30    4 C29  N31  H67  H68
CONECT      N31    3 C36  C30  C32
CONECT      C32    4 N31  C33  H70  H69
CONECT      C33    4 C32  O34  H71  H72
CONECT      O34    2 C35  C33
CONECT      N39    4 C2   C38  H82  H81
CONECT      H42    1 C1
CONECT      H41    1 C1
CONECT      H40    1 C1
CONECT      H43    1 C2
CONECT      H45    1 C3
CONECT      H44    1 C3
CONECT      H46    1 C5
CONECT      H47    1 C5
CONECT      H50    1 C11
CONECT      H51    1 C11
CONECT      H52    1 C11
CONECT      H53    1 C12
CONECT      H54    1 C12
CONECT      H55    1 C12
CONECT      H56    1 C16
CONECT      H57    1 C16
CONECT      H58    1 O17
CONECT      H59    1 C19
CONECT      H60    1 C19
CONECT      H61    1 C21
CONECT      H62    1 C22
CONECT      H63    1 C25
CONECT      H64    1 C26
CONECT      H65    1 C27
CONECT      H74    1 C35
CONECT      H73    1 C35
CONECT      H75    1 C36
CONECT      H77    1 C37
CONECT      H78    1 C37
CONECT      H76    1 C37
CONECT      H80    1 C38
CONECT      H79    1 C38
CONECT      H49    1 C9
CONECT      H48    1 C9
CONECT      H66    1 C29
CONECT      H67    1 C30
CONECT      H68    1 C30
CONECT      H70    1 C32
CONECT      H69    1 C32
CONECT      H71    1 C33
CONECT      H72    1 C33
CONECT      H82    1 N39
CONECT      H81    1 N39
END   
HET    A4E             82
HETNAM     A4E 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dim
HETNAM   2 A4E ethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R}
HETNAM   3 A4E )-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]pi
HETNAM   4 A4E perazin-4-ium-1-yl]ethanone
FORMUL      A4E    C30 H43 F1 N5 O3 1+

RESIDUE   A4F     39
CONECT      O5     2 C17  H1
CONECT      C17    3 O5   O4   C18
CONECT      O4     1 C17
CONECT      C18    3 C17  C19  C14
CONECT      C19    3 C18  C20  H2
CONECT      C20    3 C19  N1   C16
CONECT      N1     3 C20  H3   H4
CONECT      C16    3 C20  C15  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C18  C15  C1
CONECT      C1     3 C14  C13  C2
CONECT      C13    3 C1   C12  C8
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  O3   C9
CONECT      O3     2 C10  H9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C13  C9   O2
CONECT      O2     2 C8   C7
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 O2   C2   C6
CONECT      C6     3 C7   C5   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C6   C4   O1
CONECT      O1     1 C5
CONECT      H1     1 O5
CONECT      H2     1 C19
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 O3
CONECT      H10    1 C9
CONECT      H11    1 C6
CONECT      H12    1 C3
CONECT      H13    1 C4
END   
HET    A4F             39
HETSYN     A4F 5-aminofluorescein
HETNAM     A4F 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
FORMUL      A4F    C20 H13 N1 O5

RESIDUE   A4G     36
CONECT      N3     2 C4   C7
CONECT      C4     3 N3   N1   C5
CONECT      N2     2 C7   C6
CONECT      C7     3 N3   N2   H1
CONECT      C6     3 N2   C5   N4
CONECT      C9     4 C8   C10  H2   H3
CONECT      C13    4 C11  O1   H4   H5
CONECT      C8     4 C9   N4   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   H11
CONECT      N1     3 C4   C3   H12
CONECT      C5     3 C4   C6   C2
CONECT      N4     3 C6   C8   C12
CONECT      C10    4 C9   C11  H13  H14
CONECT      C11    4 C13  C10  C12  H15
CONECT      C12    4 N4   C11  H16  H17
CONECT      O1     2 C13  H18
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 N1
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 O1
END   
HET    A4G             36
HETNAM     A4G [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piper
HETNAM   2 A4G idin-3-yl]methanol
FORMUL      A4G    C13 H18 N4 O1

RESIDUE   A4H     43
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   C4
CONECT      C5     3 C4   C7   H2
CONECT      C6     4 C3   C24  C23  H3
CONECT      C13    4 C8   H4   H5   H6
CONECT      C15    4 C12  H7   H8   H9
CONECT      C24    4 C6   C23  H10  H11
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C23    4 C6   C24  H13  H14
CONECT      C4     3 C3   C5   H15
CONECT      C7     4 C5   O7   C12  C8
CONECT      O7     2 C7   H16
CONECT      C12    4 C15  C7   C14  C11
CONECT      C14    4 C12  H17  H18  H19
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C8   C10  H20
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C12  C10  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 O12
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C4
CONECT      H16    1 O7
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C9
CONECT      H21    1 C11
CONECT      H22    1 C11
END   
HET    A4H             43
HETNAM     A4H (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-
HETNAM   2 A4H 1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4
HETNAM   3 A4H -dienoic acid
FORMUL      A4H    C17 H22 O4

RESIDUE   A4I    160
CONECT      C10    3 N09  O11  C12
CONECT      C17    4 C14  C18  C56  H1
CONECT      C20    4 C21  O15  C19  H2
CONECT      C21    4 C20  C22  H3   H4
CONECT      C22    4 C21  C24  O23  H5
CONECT      C24    3 C22  C25  C57
CONECT      C26    3 C25  C27  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    3 O02  O03  C04
CONECT      O02    2 C01  C45
CONECT      O03    1 C01
CONECT      C04    4 C01  C05  N09  H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  C07  H11  H12
CONECT      C07    4 C06  C08  H13  H14
CONECT      C08    4 C07  N09  H15  H16
CONECT      N09    3 C10  C04  C08
CONECT      O11    1 C10
CONECT      C12    3 C10  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C17  C12  O15  O16
CONECT      O15    2 C20  C14
CONECT      O16    2 C14  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C20  C18  H20  H21
CONECT      O23    2 C22  C63
CONECT      C25    3 C24  C26  H22
CONECT      C27    3 C26  C28  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    4 C29  C31  C58  H25
CONECT      C31    4 C30  C32  H26  H27
CONECT      C32    4 C31  C33  C59  H28
CONECT      C33    3 C32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  O36  C37  H29
CONECT      O36    2 C35  C64
CONECT      C37    4 C35  O38  C39  H30
CONECT      O38    2 C37  H31
CONECT      C39    3 C37  C40  C60
CONECT      C40    3 C39  C41  H32
CONECT      C41    4 C40  C42  C61  H33
CONECT      C42    3 C41  O43  C44
CONECT      O43    1 C42
CONECT      C44    4 C42  C45  H34  H35
CONECT      C45    4 O02  C44  C46  H36
CONECT      C46    4 C45  C47  C62  H37
CONECT      C47    4 C46  C48  H38  H39
CONECT      C48    4 C47  C49  C55  H40
CONECT      C49    4 C48  C50  H41  H42
CONECT      C50    4 C49  O51  C52  H43
CONECT      O51    2 C50  C65
CONECT      C52    4 C50  O53  C54  H44
CONECT      O53    2 C52  C66
CONECT      C54    4 C52  C55  H45  H46
CONECT      C55    4 C48  C54  H47  H48
CONECT      C56    4 C17  H49  H50  H51
CONECT      C57    4 C24  H52  H53  H54
CONECT      C58    4 C30  H55  H56  H57
CONECT      C59    4 C32  H58  H59  H60
CONECT      C60    4 C39  H61  H62  H63
CONECT      C61    4 C41  H64  H65  H66
CONECT      C62    4 C46  H67  H68  H69
CONECT      C63    4 O23  H70  H71  H72
CONECT      C64    4 O36  H73  H74  H75
CONECT      C65    4 O51  H76  H77  H78
CONECT      C66    3 O53  O67  C68
CONECT      O67    1 C66
CONECT      C68    4 C66  C69  C70  C71
CONECT      C69    4 C68  O72  H79  H80
CONECT      C70    4 C68  O73  H81  H82
CONECT      C71    4 C68  H83  H84  H85
CONECT      O72    2 C69  H86
CONECT      O73    2 C70  H87
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 O16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C35
CONECT      H30    1 C37
CONECT      H31    1 O38
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C46
CONECT      H38    1 C47
CONECT      H39    1 C47
CONECT      H40    1 C48
CONECT      H41    1 C49
CONECT      H42    1 C49
CONECT      H43    1 C50
CONECT      H44    1 C52
CONECT      H45    1 C54
CONECT      H46    1 C54
CONECT      H47    1 C55
CONECT      H48    1 C55
CONECT      H49    1 C56
CONECT      H50    1 C56
CONECT      H51    1 C56
CONECT      H52    1 C57
CONECT      H53    1 C57
CONECT      H54    1 C57
CONECT      H55    1 C58
CONECT      H56    1 C58
CONECT      H57    1 C58
CONECT      H58    1 C59
CONECT      H59    1 C59
CONECT      H60    1 C59
CONECT      H61    1 C60
CONECT      H62    1 C60
CONECT      H63    1 C60
CONECT      H64    1 C61
CONECT      H65    1 C61
CONECT      H66    1 C61
CONECT      H67    1 C62
CONECT      H68    1 C62
CONECT      H69    1 C62
CONECT      H70    1 C63
CONECT      H71    1 C63
CONECT      H72    1 C63
CONECT      H73    1 C64
CONECT      H74    1 C64
CONECT      H75    1 C64
CONECT      H76    1 C65
CONECT      H77    1 C65
CONECT      H78    1 C65
CONECT      H79    1 C69
CONECT      H80    1 C69
CONECT      H81    1 C70
CONECT      H82    1 C70
CONECT      H83    1 C71
CONECT      H84    1 C71
CONECT      H85    1 C71
CONECT      H86    1 O72
CONECT      H87    1 O73
END   
HET    A4I            160
HETSYN     A4I Temsirolimus
HETNAM     A4I (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,
HETNAM   2 A4I 19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dime
HETNAM   3 A4I thoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-
HETNAM   4 A4I 1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,
HETNAM   5 A4I 32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c]
HETNAM   6 A4I [1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycycl
HETNAM   7 A4I ohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
FORMUL      A4I    C56 H87 N1 O16

RESIDUE   A4J     45
CONECT      N3     3 C10  C11  C14
CONECT      C4     4 C3   N1   H9   H8
CONECT      N2     2 C6   C10
CONECT      C7     3 C6   C8   C16
CONECT      C6     3 N2   C7   N1
CONECT      C9     3 C8   C10  H12
CONECT      C13    4 C12  C14  O1   H2
CONECT      C8     3 C7   C9   C15
CONECT      C16    2 C7   N4
CONECT      C1     4 C2   H3   H5   H4
CONECT      C2     4 C1   C3   C5   O3
CONECT      C3     4 C4   C2   H7   H6
CONECT      N1     3 C4   C6   C5
CONECT      C5     4 C2   N1   H11  H10
CONECT      C10    3 N3   N2   C9
CONECT      C11    4 N3   C12  H14  H13
CONECT      C12    4 C13  C11  O2   H1
CONECT      C14    4 N3   C13  H16  H15
CONECT      O1     2 C13  H17
CONECT      O2     2 C12  H18
CONECT      C15    4 C8   F1   F2   F3
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      N4     1 C16
CONECT      O3     2 C2   H19
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H12    1 C9
CONECT      H2     1 C13
CONECT      H3     1 C1
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H1     1 C12
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H17    1 O1
CONECT      H18    1 O2
CONECT      H19    1 O3
END   
HET    A4J             45
HETNAM     A4J 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydr
HETNAM   2 A4J oxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridin
HETNAM   3 A4J e-3-carbonitrile
FORMUL      A4J    C16 H19 F3 N4 O3

RESIDUE   A4K     37
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   H1
CONECT      C4     2 C5   C3
CONECT      C5     2 C4   C7
CONECT      C6     4 C3   F20  F21  F22
CONECT      C8     3 C9   C13  C7
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   C11  O10
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  C14  C15  C7
CONECT      C13    4 C8   H5   H6   H7
CONECT      C14    4 C12  H8   H9   H10
CONECT      C15    4 C12  H11  H12  H13
CONECT      O11    1 C1
CONECT      O12    2 C1   H14
CONECT      C3     3 C2   C4   C6
CONECT      F20    1 C6
CONECT      F21    1 C6
CONECT      F22    1 C6
CONECT      C7     4 C5   C8   C12  O7
CONECT      O7     2 C7   H15
CONECT      O10    1 C10
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O12
CONECT      H15    1 O7
END   
HET    A4K             37
HETNAM     A4K (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1
HETNAM   2 A4K -oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-
HETNAM   3 A4K 4-ynoic acid
FORMUL      A4K    C15 H15 F3 O4

RESIDUE   A4L    138
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N25
CONECT      C28    4 C26 H281 H282 H283
CONECT      N25    3 C26  C23  H1
CONECT      C23    4 N25  C24  C22  H23
CONECT      C24    3 C23  N5   O4
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 C19  C10  H18
CONECT      C10    3 N18  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3  CL15  C1
CONECT     CL15    1 C2
CONECT      C9     3 C10  C14  C8
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  O16  C12
CONECT      O16    2 C13  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C9   C11  N7
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C1
CONECT      C1     3 C2   C6   H2
CONECT      N1     3 C7  HN11 HN12
CONECT      C7     4 N1   C15  H71  H72
CONECT      C15    4 C7   C16 H151 H152
CONECT      C16    4 C15  C18 H161 H162
CONECT      C18    4 C16  C25 H181 H182
CONECT      C25    4 C18  N2   C46  H25
CONECT      N2     3 C25  N3   HN2
CONECT      N3     3 N2   C27  HN3
CONECT      C27    4 N3   C29  C42  H27
CONECT      C29    3 C27  O1   N4
CONECT      O1     1 C29
CONECT      N4     3 C29  C30  HN4
CONECT      C30    4 N4   C31  C38  H30
CONECT      C31    3 C30  O2   C32
CONECT      O2     1 C31
CONECT      C32    3 C31  O3   C33
CONECT      O3     1 C32
CONECT      C33    4 C32  N5   C34  H33
CONECT      N5     3 C24  C33  HN5
CONECT      O4     1 C24
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  N6  H371 H372
CONECT      N6     3 C37 HN61 HN62
CONECT      C38    4 C30  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N8  H411 H412
CONECT      N8     3 C41 HN81 HN82
CONECT      C42    4 C27  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N9  H451 H452
CONECT      N9     3 C45 HN91 HN92
CONECT      C46    3 C25  O5  HC46
CONECT      O5     1 C46
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 N25
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 N18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN7    1 N7
CONECT      H2     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H25    1 C25
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      HN5    1 N5
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HC46    1 C46
END   
HET    A4L            138
HETNAM     A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMIN
HETNAM   2 A4L O-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)
HETNAM   3 A4L AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXY
HETNAM   4 A4L L)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
FORMUL      A4L    C46 H73 Cl1 N11 O7 1+

RESIDUE   A4M     75
CONECT      C4     3 N3   C3   C
CONECT      C5     3 N3   N4   H1
CONECT      C6     4 C7   N4   C25  H2
CONECT      N1     2 C1   C
CONECT      C7     4 C6   N5   H3   H4
CONECT      C8     3 C9   O    N5
CONECT      N2     2 C3   C1
CONECT      C9     3 C8   C24  N6
CONECT      C10    4 N7   H5   H6   H7
CONECT      C11    3 C12  C24  N7
CONECT      C12    4 C11  N8   H8   H9
CONECT      N3     2 C4   C5
CONECT      C13    4 C14  N8   H10  H11
CONECT      C14    4 C13  N9   H12  H13
CONECT      C15    4 N9   C21  C16  H14
CONECT      N4     3 C5   C6   C3
CONECT      O      1 C8
CONECT      N5     3 C7   C8   C25
CONECT      C25    4 C6   N5   H15  H16
CONECT      C3     3 C4   N2   N4
CONECT      C1     3 N1   N2   C2
CONECT      C2     4 C1   H17  H18  H19
CONECT      C      3 C4   N1   N
CONECT      N      3 C    H20  H21
CONECT      C24    3 C9   C11  H22
CONECT      N7     3 C10  C11  N6
CONECT      N6     2 C9   N7
CONECT      N8     3 C12  C13  C23
CONECT      C23    4 N8   C22  H24  H25
CONECT      C22    4 C23  N9   H26  H27
CONECT      N9     3 C14  C15  C22
CONECT      C21    4 C15  C20  H29  H30
CONECT      C20    4 C21  C19  H31  H32
CONECT      C19    4 C20  C18  H33  H34
CONECT      C18    4 C19  C17  H35  H36
CONECT      C17    4 C18  C16  H37  H38
CONECT      C16    4 C15  C17  H39  H40
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 N
CONECT      H21    1 N
CONECT      H22    1 C24
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C17
CONECT      H38    1 C17
CONECT      H39    1 C16
CONECT      H40    1 C16
END   
HET    A4M             75
HETNAM     A4M [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4
HETNAM   2 A4M -cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-
HETNAM   3 A4M 3-yl}methanone
FORMUL      A4M    C26 H38 N10 O1

RESIDUE   A4N     30
CONECT      CL     1 C13
CONECT      C13    3 CL   C12  C7
CONECT      C12    3 C13  C10  H1
CONECT      C10    3 C12  C11  C9
CONECT      C11    4 C10  N    H2   H3
CONECT      N      3 C11  H4   H5
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C13  C8   C6
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C    C2
CONECT      C      4 C1   H9   H10  H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C5   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C1   C3   H15
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C2
END   
HET    A4N             30
HETNAM     A4N [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
FORMUL      A4N    C14 H14 Cl1 N1

RESIDUE   A4O     23
CONECT      N1     3 C7   N    H6
CONECT      C2     3 C6   C1   C3
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C    O
CONECT      C6     3 C2   N    H5
CONECT      N2     3 C7   H7   H8
CONECT      C7     3 N1   N2   S
CONECT      C      3 C5   C1   H
CONECT      C1     3 C2   C    H1
CONECT      C3     3 C2   C4   O1
CONECT      N      2 N1   C6
CONECT      O      2 C5   H3
CONECT      O1     2 C3   H4
CONECT      S      1 C7
CONECT      H6     1 N1
CONECT      H2     1 C4
CONECT      H5     1 C6
CONECT      H7     1 N2
CONECT      H8     1 N2
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 O
CONECT      H4     1 O1
END   
HET    A4O             23
HETSYN     A4O 1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiour
HETSYN   2 A4O ea
HETNAM     A4O N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
FORMUL      A4O    C8 H9 N3 O2 S

RESIDUE   A4P     72
CONECT      N9R    3 C8R  C1R  C4R
CONECT      C8R    3 N9R  N7R  H8R
CONECT      N7R    2 C8R  C5R
CONECT      C5R    3 N7R  C6R  C4R
CONECT      C6R    3 C5R  N6R  N1R
CONECT      N6R    3 C6R H6R1 H6R2
CONECT      N1R    2 C6R  C2R
CONECT      C1R    4 N9R  O4'  C2'  H1R
CONECT      C2R    3 N1R  N3R  H2R
CONECT      N3R    2 C2R  C4R
CONECT      C4R    3 N9R  C5R  N3R
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C1R  C4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C1R  C3'  O2'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HOB1
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    2 PD  HOD1
CONECT      O2D    1 PD
CONECT      O3D    2 PD   C6A
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C10
CONECT      O4     1 C4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   C6A  C7
CONECT      C6A    4 O3D  C6  H6A1 H6A2
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N1   N8   C10
CONECT      C10    3 C4   N5   C9
CONECT      H8R    1 C8R
CONECT     H6R1    1 N6R
CONECT     H6R2    1 N6R
CONECT      H1R    1 C1R
CONECT      H2R    1 C2R
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
xxCONECT     HOA1    1 O1A
xxCONECT     HOB1    1 O1B
xxCONECT     HOG1    1 O1G
xxCONECT     HOD1    1 O1D
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
END   
HET    A4P             72
HETNAM     A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
FORMUL      A4P    C17 H24 N10 O17 P4

RESIDUE   A4Q     33
CONECT      C7     3 C8   C2   C6
CONECT      C8     3 C7   C9   C14
CONECT      C12    4 C11  N    H1   H2
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      N      3 C12  H5   H6
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C7   C5   H11
CONECT      C1     4 C2   C    H12  H13
CONECT      C      4 C1   H14  H15  H16
CONECT      CL     1 C14
CONECT      C14    3 C8   CL   C13
CONECT      C13    3 C11  C14  H17
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C13
END   
HET    A4Q             33
HETNAM     A4Q [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
FORMUL      A4Q    C15 H16 Cl1 N1

RESIDUE   A4R     72
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   N9
CONECT      C6     4 C5   C7   C8   H4
CONECT      C7     4 C6   H5   H6   H7
CONECT      C8     4 C6   H8   H9   H10
CONECT      N9     3 C2   C5   C10
CONECT      C10    4 N9   C11  C16  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  N17  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  N17  H19
CONECT      C16    4 C10  C15  H20  H21
CONECT      N17    3 C12  C15  C18
CONECT      C18    4 N17  C19  H23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C20    4 C19  N21  C29  H27
CONECT      N21    3 C20  C22  H28
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    4 C22  C25  C28  H29
CONECT      C25    4 C24  C26  H30  H31
CONECT      C26    4 C25  C27  H32  H33
CONECT      C27    4 C26  C28  H34  H35
CONECT      C28    4 C24  C27  H36  H37
CONECT      C29    3 C20  C30  S33
CONECT      C30    3 C29  C31  H38
CONECT      C31    3 C30  C32  H39
CONECT      C32    3 C31  S33  H40
CONECT      S33    2 C29  C32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 N21
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C32
END   
HET    A4R             72
HETNAM     A4R N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4
HETNAM   2 A4R -triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thioph
HETNAM   3 A4R en-2-yl)propyl]cyclopentanecarboxamide
FORMUL      A4R    C26 H39 N5 O1 S1

RESIDUE   A4S     51
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  C08  H6
CONECT      C08    4 N07  C09  H7   H8
CONECT      C09    3 C08  C10  C26
CONECT      C10    3 C09  C11  H10
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    3 C12  C14  C25
CONECT      C14    3 C13  C15  H17
CONECT      C15    4 C14  O16  H19  H20
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H21
CONECT      O19    2 P17  P21
CONECT      O20    1 P17
CONECT      P21    4 O19  O22  O23  O24
CONECT      O22    2 P21  H22
CONECT      O23    1 P21
CONECT      O24    2 P21  H23
CONECT      C25    4 C13  H24  H25  H26
CONECT      C26    4 C09  H27  H28  H29
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 N07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H10    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H17    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
xxCONECT      H21    1 O18
xxCONECT      H22    1 O22
xxCONECT      H23    1 O24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
END   
HET    A4S             51
HETSYN     A4S anilinogeranyl diphosphate
HETNAM     A4S (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl 
HETNAM   2 A4S trihydrogen diphosphate
FORMUL      A4S    C16 H25 N1 O7 P2

RESIDUE   A4T     27
CONECT      C1     3 C2   C12  C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C8     3 C9   C7   H4
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C4   C12  CL
CONECT      C12    3 C1   C11  H6
CONECT      CL     1 C11
CONECT      C      4 C1   N    H7   H8
CONECT      N      3 C    H9   H10
CONECT      C10    3 C5   C9   F
CONECT      F      1 C10
CONECT      C7     3 C6   C8   H12
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H12    1 C7
END   
HET    A4T             27
HETNAM     A4T [3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
FORMUL      A4T    C13 H11 Cl1 F1 N1

RESIDUE   A4V     29
CONECT      N1     3 C1   C5   H12
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   C5
CONECT      C3     3 C2   N3   N4
CONECT      N3     3 C3   H2   H3
CONECT      N4     2 C3   C4
CONECT      C4     3 N4   N5   H4
CONECT      N5     3 C4   C5   C12
CONECT      C5     3 N1   C2   N5
CONECT      C6     3 C7   C11  H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 N5   C11  H10  H11
CONECT      H1     1 C1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N1
END   
HET    A4V             29
HETNAM     A4V 3-benzyladenine
FORMUL      A4V    C12 H12 N5 1+

RESIDUE   A4W     23
CONECT      C10    3 C03  C11  H1
CONECT      C13    3 C02  C12  CL1
CONECT      F01    1 C02
CONECT      C02    3 C13  F01  C03
CONECT      C03    3 C10  C02  N04
CONECT      N04    3 C03  C05  H2
CONECT      C05    3 N04  C06  O09
CONECT      C06    4 C05  C07  H3   H4
CONECT      C07    4 C06  S08  H5   H6
CONECT      S08    2 C07  H7
CONECT      O09    1 C05
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      CL1    1 C13
CONECT      H1     1 C10
CONECT      H2     1 N04
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 S08
CONECT      H8     1 C11
CONECT      H9     1 C12
END   
HET    A4W             23
HETNAM     A4W ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propan
HETNAM   2 A4W amide
FORMUL      A4W    C9 H9 Cl1 F1 N1 O1 S1

RESIDUE   A4X     75
CONECT      C4     3 C11  N1   N3
CONECT      C14    4 C7   H1   H2   H3
CONECT      C5     4 C2   C1   H4   H5
CONECT      C6     4 C3   C1   H6   H7
CONECT      C11    4 C4   C20  C19  H8
CONECT      C7     3 C14  N1   N4
CONECT      C8     4 C9   C2   H9   H10
CONECT      C9     4 C8   C3   H11  H12
CONECT      C10    4 C12  N2   H13  H14
CONECT      C12    4 C10  C13  H15  H16
CONECT      C13    4 C12  N5   C15  H17
CONECT      N1     3 C4   C7   C1
CONECT      N2     3 C10  C3   C2
CONECT      C3     4 C6   C9   N2   H19
CONECT      N3     2 C4   N4
CONECT      C21    4 C23  C17  H20  H21
CONECT      C23    4 C21  C18  H22  H23
CONECT      C18    4 C23  F1   F2   C24
CONECT      F1     1 C18
CONECT      F2     1 C18
CONECT      C24    4 C18  C22  H24  H25
CONECT      C22    4 C24  C17  H26  H27
CONECT      C17    4 C21  C22  C16  H28
CONECT      C16    3 C17  O1   N5
CONECT      O1     1 C16
CONECT      N5     3 C13  C16  H29
CONECT      C15    3 C13  C25  C26
CONECT      C25    3 C15  C27  H30
CONECT      C27    3 C25  S1   H31
CONECT      S1     2 C27  C26
CONECT      C26    3 C15  S1   H33
CONECT      C2     4 C5   C8   N2   H35
CONECT      C1     4 C5   C6   N1   H36
CONECT      N4     2 C7   N3
CONECT      C20    4 C11  H37  H38  H39
CONECT      C19    4 C11  H40  H41  H42
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C11
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H19    1 C3
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C17
CONECT      H29    1 N5
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H33    1 C26
CONECT      H35    1 C2
CONECT      H36    1 C1
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C19
CONECT      H41    1 C19
CONECT      H42    1 C19
END   
HET    A4X             75
HETNAM     A4X 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2
HETNAM   2 A4X -yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-
HETNAM   3 A4X yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
FORMUL      A4X    C27 H39 F2 N5 O1 S1

RESIDUE   A4Y     63
CONECT      C10    4 O09  C11 H101 H102
CONECT      C13    4 C12  C14  N15  H1
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C21  N19  N22
CONECT      C21    4 C20 H213 H211 H212
CONECT      C26    4 C28  C25  C27  O34
CONECT      C28    4 C26  C29  C30  O33
CONECT      O01    2 P02  H2
CONECT      P02    4 O01  O03  O08  O09
CONECT      O03    2 P02  P04
CONECT      P04    4 O03  O05  O06  O07
CONECT      O05    2 P04  H3
CONECT      O06    1 P04
CONECT      O07    2 P04  H4
CONECT      O08    1 P02
CONECT      O09    2 C10  P02
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C13  C11  S35  H5
CONECT      C14    4 C13 H142 H143 H141
CONECT      N15    3 C13  C16  C25
CONECT      C16    4 C17  N15 H161 H162
CONECT      C18    3 C17  N19 H181
CONECT      N19    2 C20  C18
CONECT      N22    2 C20  C23
CONECT      C23    3 C17  N22  N24
CONECT      N24    3 C23  C25 H241
CONECT      C25    4 C26  N15  N24  S35
CONECT      C27    4 C26 H273 H272 H271
CONECT      C29    4 C28 H293 H291 H292
CONECT      C30    3 C28  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H7
CONECT      O33    2 C28 H331
CONECT      O34    2 C26 H341
CONECT      S35    2 C12  C25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 C13
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT      H2     1 O01
xxCONECT      H3     1 O05
xxCONECT      H4     1 O07
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H5     1 C12
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H241    1 N24
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H293    1 C29
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H7     1 O32
CONECT     H331    1 O33
CONECT     H341    1 O34
END   
HET    A4Y             63
HETNAM     A4Y (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy
HETNAM   2 A4Y (phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,
HETNAM   3 A4Y 10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]py
HETNAM   4 A4Y rimidin-9a-yl]-2-methylbutanoic acid
FORMUL      A4Y    C17 H28 N4 O11 P2 S1

RESIDUE   A4Z     33
CONECT      C1     4 C2   C8   H1   H2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   H6
CONECT      C8     3 C1   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   O11  H7
CONECT      O11    2 N10  H8
CONECT      O12    2 C5   C13
CONECT      C13    4 O12  C14  H9   H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    4 C15  H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N10
CONECT      H8     1 O11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
END   
HET    A4Z             33
HETNAM     A4Z 2-(4-butoxyphenyl)-N-hydroxyacetamide
FORMUL      A4Z    C12 H17 N1 O3

RESIDUE   A50     62
CONECT      C12    3 C7   C11  H1
CONECT      C13    4 C14  C4   H2   H3
CONECT      C14    4 C13  C18  H4   H5
CONECT      C15    3 C19  C16  H6
CONECT      C17    3 C18  C16  H7
CONECT      C18    3 C14  C17  N1
CONECT      C19    3 C15  N1   H8
CONECT      C20    4 S1   C21  H9   H10
CONECT      N1     2 C18  C19
CONECT      C5     3 C6   C4   H11
CONECT      C6     3 C5   C10  C1
CONECT      C7     3 C12  S1   C8
CONECT      C9     3 C10  C8   H12
CONECT      O2     1 S1
CONECT      S1     4 C20  C7   O2   O1
CONECT      O1     1 S1
CONECT      C21    4 C20  O3   H13  H14
CONECT      O3     2 C21  H15
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C6   C9   C11
CONECT      C8     3 C7   C9   H17
CONECT      C1     3 C6   C23  H18
CONECT      C23    3 C1   C3   H19
CONECT      C3     3 C23  C24  C4
CONECT      C24    4 C3   C25  H20  H21
CONECT      C25    4 C24  C26  H22  H23
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C26  C28  H26  H27
CONECT      C28    4 C27  H28  H29  H30
CONECT      C4     3 C13  C5   C3
CONECT      C16    3 C15  C17  H31
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C5
CONECT      H12    1 C9
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 O3
CONECT      H16    1 C11
CONECT      H17    1 C8
CONECT      H18    1 C1
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C16
END   
HET    A50             62
HETNAM     A50 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]
HETNAM   2 A50 -4-yl}sulfonyl)ethan-1-ol
FORMUL      A50    C26 H31 N1 O3 S1

RESIDUE   A51     25
CONECT      C1     4 C2   O5   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   O5   O6
CONECT      O5     2 C1   C4
CONECT      O6     1 C4
CONECT      C7     3 C3   N8   H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    A51             25
HETNAM     A51 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
FORMUL      A51    C11 H11 N1 O2

RESIDUE   A52     60
CONECT      B      4 O1   C12  O2'  O3'
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C33  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O35
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C33    4 C10  N34  H33 H33A
CONECT      N34    3 C33 HN34 HN3A
CONECT      O35    2 C16  C36
CONECT      C36    4 O35  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    A52             60
HETNAM     A52 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL 
HETNAM   2 A52 modified adenosine
FORMUL      A52    C20 H23 B1 N6 O9 P1 3-

RESIDUE   A53     61
CONECT      C1     3 C2   N5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C1   C4   HN5
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N9   O12
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C7   C10  C16
CONECT      O12    1 C8
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    4 C25  C28 H261 H262
CONECT      N27    3 C25 H271 H272
CONECT      C28    3 C26  C29  C32
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C33
CONECT      C32    3 C28  C31  C36
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H29    1 C29
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    A53             61
HETNAM     A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3
HETNAM   2 A53 -YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDR
HETNAM   3 A53 O-INDOL-2-ONE
FORMUL      A53    C29 H25 N5 O2

RESIDUE   A54     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   O11  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   N10 H91C H92C
CONECT      N10    3 C9  H101 H102
CONECT      O11    2 C7   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      CL2    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    A54             35
HETSYN     A54 AR-C141954
HETNAM     A54 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile
FORMUL      A54    C16 H15 Cl1 N2 O1

RESIDUE   A55     37
CONECT      C2     3 C1   C3   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   F12
CONECT      C5     3 C6   C4   C10
CONECT      C4     3 C5   C3   N7
CONECT      C3     3 C2   C4   F27
CONECT      F27    1 C3
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   N9   C16  H8
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N11
CONECT      N11    3 C10 H111 H112
CONECT      C16    4 C8   C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C20  H18
CONECT      C20    3 N18  C21  O22
CONECT      C21    3 C20  C23  C26
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  O25  H24
CONECT      O25    2 C24  C26
CONECT      C26    3 C21  O25  H26
CONECT      O22    1 C20
CONECT      F12    1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    A55             37
HETNAM     A55 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)E
HETNAM   2 A55 THYL]-3-FURAMIDE
FORMUL      A55    C15 H14 F2 N4 O2

RESIDUE   A56     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C4   C9   H10
CONECT      BR1    1 C8
CONECT      C12    3 C9   N13  N17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C12  C16
CONECT      N18    3 C16 H181 H182
CONECT      N19    3 C14 H191 H192
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    A56             29
HETNAM     A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      A56    C13 H10 Br1 N5

RESIDUE   A57     46
CONECT      CAP    4 CAO  HAT  HAS  HAR
CONECT      CAO    4 CAP  CAQ  CAE  HAQ
CONECT      CAQ    4 CAO  HAU  HAW  HAV
CONECT      CAE    3 CAO  CAD  NAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAN  CAB
CONECT      CAN    4 CAC  HAO  HAP  HAN
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAR  NAF
CONECT      CAR    4 CAA  CAT  CAS  HAX
CONECT      CAT    4 CAR  HA1  HA2  HA3
CONECT      CAS    4 CAR  HAZ  HAY  HA0
CONECT      NAF    3 CAE  CAA  CAG
CONECT      CAG    4 NAF  CAH  HAG  HAH
CONECT      CAH    4 CAG  CAI  HAJ  HAI
CONECT      CAI    3 CAH  CAM  NAJ
CONECT      CAM    3 CAI  NAL  HAM
CONECT      NAL    2 CAM  CAK
CONECT      CAK    3 NAL  NAJ  HAK
CONECT      NAJ    3 CAI  CAK  HA4
CONECT      HAT    1 CAP
CONECT      HAS    1 CAP
CONECT      HAR    1 CAP
CONECT      HAQ    1 CAO
CONECT      HAU    1 CAQ
CONECT      HAW    1 CAQ
CONECT      HAV    1 CAQ
CONECT      HAD    1 CAD
CONECT      HAO    1 CAN
CONECT      HAP    1 CAN
CONECT      HAN    1 CAN
CONECT      HAB    1 CAB
CONECT      HAX    1 CAR
CONECT      HA1    1 CAT
CONECT      HA2    1 CAT
CONECT      HA3    1 CAT
CONECT      HAZ    1 CAS
CONECT      HAY    1 CAS
CONECT      HA0    1 CAS
CONECT      HAG    1 CAG
CONECT      HAH    1 CAG
CONECT      HAJ    1 CAH
CONECT      HAI    1 CAH
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HA4    1 NAJ
END   
HET    A57             46
HETNAM     A57 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-
HETNAM   2 A57 yl)pyridin-1-ium
FORMUL      A57    C17 H26 N3 1+

RESIDUE   A58     57
CONECT      C1     4 C5  H11A  H12  H13
CONECT      C2     4 C3   C7   N8   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C2   C6   H71  H72
CONECT      N8     3 C2   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  N21
CONECT      C19    3 C17  N20  C22
CONECT      N20    2 C19  N21
CONECT      N21    3 C18  N20  H21
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C25  O29  O30
CONECT      O29    2 C28  H29
CONECT      O30    1 C28
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 N21
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H29    1 O29
END   
HET    A58             57
HETNAM     A58 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROIND
HETNAM   2 A58 ENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
FORMUL      A58    C25 H27 N3 O2

RESIDUE   A59     60
CONECT      C12    3 C7   C11  H1
CONECT      C13    3 C14  C4   H2
CONECT      C14    3 C13  C18  H3
CONECT      C15    3 C19  C16  H4
CONECT      C17    3 C18  C16  H5
CONECT      C18    3 C14  C17  N1
CONECT      C19    3 C15  N1   H6
CONECT      C20    4 S1   C21  H7   H8
CONECT      N1     2 C18  C19
CONECT      C5     3 C6   C4   H9
CONECT      C6     3 C5   C10  C1
CONECT      C7     3 C12  S1   C8
CONECT      C9     3 C10  C8   H10
CONECT      O2     1 S1
CONECT      S1     4 C20  C7   O2   O1
CONECT      O1     1 S1
CONECT      C21    4 C20  O3   H11  H12
CONECT      O3     2 C21  H13
CONECT      C11    3 C12  C10  H14
CONECT      C10    3 C6   C9   C11
CONECT      C8     3 C7   C9   H15
CONECT      C1     3 C6   C23  H16
CONECT      C23    3 C1   C3   H17
CONECT      C3     3 C23  C24  C4
CONECT      C24    4 C3   C25  H18  H19
CONECT      C25    4 C24  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  H24  H25
CONECT      C28    4 C27  H26  H27  H28
CONECT      C4     3 C13  C5   C3
CONECT      C16    3 C15  C17  H29
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C5
CONECT      H10    1 C9
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 O3
CONECT      H14    1 C11
CONECT      H15    1 C8
CONECT      H16    1 C1
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C16
END   
HET    A59             60
HETNAM     A59 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-bip
HETNAM   2 A59 henyl]-4-yl}sulfonyl)ethan-1-ol
FORMUL      A59    C26 H29 N1 O3 S1

RESIDUE   A5A     47
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3S    1 N3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A5A             47
HETNAM     A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
FORMUL      A5A    C13 H19 N7 O7 S1

RESIDUE   A5B     57
CONECT      C26    4 O2   H1   H2   H3
CONECT      O2     2 C26  C24
CONECT      C24    3 O2   C25  C23
CONECT      C25    3 C24  C20  H4
CONECT      C23    3 C24  C27  C22
CONECT      C27    3 C23  O4   O3
CONECT      O4     1 C27
CONECT      O3     2 C27  H5
CONECT      C22    3 C23  C21  H6
CONECT      C21    3 C22  C20  H7
CONECT      C20    3 C25  C21  N4
CONECT      N4     3 C20  C12  H8
CONECT      C12    3 N4   N3   N2
CONECT      N3     2 C12  C13
CONECT      N2     2 C12  C11
CONECT      C11    3 N2   C10  H9
CONECT      C10    3 C11  C9   C13
CONECT      C9     4 C10  N1   H10  H11
CONECT      N1     2 C9   C8
CONECT      C13    3 N3   C10  C14
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H12
CONECT      C18    3 C19  C17  H13
CONECT      C17    3 C18  CL1  C16
CONECT      CL1    1 C17
CONECT      C16    3 C17  C15  H14
CONECT      C15    3 C14  C16  C8
CONECT      C8     3 N1   C15  C7
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   F1   C5
CONECT      F1     1 C6
CONECT      C5     3 C6   C4   H15
CONECT      C4     3 C5   C3   H16
CONECT      C3     3 C4   C2   H17
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H18  H19  H20
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 O3
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 N4
CONECT      H9     1 C11
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C16
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C3
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    A5B             57
HETNAM     A5B alisertib 
FORMUL      A5B    C27 H20 Cl1 F1 N4 O4

RESIDUE   A5C     24
CONECT      C6     4 C5   O6   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      C3     4 C2   O3   C4   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   HO5
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      C1     4 C2   O1   O4   H1
CONECT      O2     2 C2   HO2
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C1   C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    A5C             24
HETSYN     A5C alpha-L-talose; L-talose; talose; (2R,3R,4S,5R)-5-[(1S)
HETSYN   2 A5C -1,2-DIHYDROXYETHYL]OXOLANE-2,3,4-TRIOL
HETNAM     A5C alpha-L-talofuranose
FORMUL      A5C    C6 H12 O6

RESIDUE   A5D     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAZ
CONECT      OAB    2 CAW HOAB
CONECT      OAC    2 CAX HOAC
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAS  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAK    4 SAQ  CAS  HAK HAKA
CONECT      CAL    4 SAR  CAY  HAL HALA
CONECT      OAP    2 CAY  CAZ
CONECT      SAQ    2 CAK  SAR
CONECT      SAR    2 CAL  SAQ
CONECT      CAS    3 CAG  CAH  CAK
CONECT      CAW    4 OAB  CAX  CAY  HAW
CONECT      CAX    4 OAC  CAW  CAZ  HAX
CONECT      CAY    4 CAL  OAP  CAW  HAY
CONECT      CAZ    4 N9   OAP  CAX  HAZ
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
END   
HET    A5D             46
HETNAM     A5D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisul
HETNAM   2 A5D fanyl)methyl]tetrahydrofuran-3,4-diol
FORMUL      A5D    C17 H19 N5 O3 S2

RESIDUE   A5E     20
CONECT      C7     3 C6   S    H1
CONECT      C4     3 C5   C3   S
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C7   C5   H3
CONECT      C3     3 C4   C2   N
CONECT      C2     4 C3   C1   H4   H7
CONECT      C1     4 C2   C    H5   H8
CONECT      O      1 C
CONECT      C      3 C1   O    N1
CONECT      N1     3 C    N    H6
CONECT      N      2 C3   N1
CONECT      S      2 C7   C4
CONECT      H1     1 C7
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 N1
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    A5E             20
HETNAM     A5E 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
FORMUL      A5E    C8 H8 N2 O1 S1

RESIDUE   A5F     50
CONECT      C10    4 C8   C9   H1   H2
CONECT      C8     4 C10  C9   C11  H3
CONECT      C9     4 C10  C8   C12  H4
CONECT      C11    4 C8   O1   H5   H6
CONECT      C12    2 C9   C15
CONECT      C13    4 C14  C16  C17  N6
CONECT      C14    4 C13  C18  N5   H7
CONECT      C15    2 C12  C20
CONECT      C16    4 C13  H8   H9   H10
CONECT      C17    4 C13  H11  H12  H13
CONECT      C18    3 C14  N7   O2
CONECT      C19    3 C21  N5   O3
CONECT      C20    2 C15  C25
CONECT      C21    3 C19  C22  C23
CONECT      C22    3 C21  C26  H14
CONECT      C23    3 C21  C27  H15
CONECT      C24    3 C25  C26  C27
CONECT      C25    2 C20  C24
CONECT      C26    3 C22  C24  H16
CONECT      C27    3 C23  C24  H17
CONECT      N5     3 C14  C19  H18
CONECT      N6     3 C13  H19  H20
CONECT      N7     3 C18  O04  H22
CONECT      O1     2 C11  H23
CONECT      O2     1 C18
CONECT      O3     1 C19
CONECT      O04    2 N7   H24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 N5
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H22    1 N7
CONECT      H23    1 O1
CONECT      H24    1 O04
END   
HET    A5F             50
HETSYN     A5F ACHN-975
HETNAM     A5F N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanyli
HETNAM   2 A5F dene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopr
HETNAM   3 A5F opyl]buta -1,3-diynyl]benzamide
FORMUL      A5F    C20 H23 N3 O4

RESIDUE   A5G     41
CONECT      C1     4 C2   N    C    C5
CONECT      C2     4 C1   C3   H6   H5
CONECT      C3     4 C2   N1   H7   H8
CONECT      C11    3 C12  C10  H14
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  F
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C10  F1
CONECT      N      3 C1   H3   H4
CONECT      C      4 C1   H    H2   H1
CONECT      C10    3 C11  C15  C7
CONECT      C4     4 C5   N1   H10  H9
CONECT      C5     4 C1   C4   H12  H11
CONECT      C6     3 N1   N2   S
CONECT      C7     3 C10  C8   N3
CONECT      C8     3 C7   N4   H13
CONECT      C9     3 N3   N4   S
CONECT      F      1 C13
CONECT      F1     1 C15
CONECT      N1     3 C3   C4   C6
CONECT      N2     2 C6   N3
CONECT      N3     3 C7   C9   N2
CONECT      N4     2 C8   C9
CONECT      S      2 C6   C9
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H10    1 C4
CONECT      H9     1 C4
CONECT      H12    1 C5
CONECT      H11    1 C5
CONECT      H13    1 C8
END   
HET    A5G             41
HETSYN     A5G INE963
HETNAM     A5G 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thia
HETNAM   2 A5G diazol-2-yl]-4-methylpiperidin-4-amine
FORMUL      A5G    C16 H17 F2 N5 S1

RESIDUE   A5H     24
CONECT      C10    4 C9   N1   H1   H8
CONECT      C9     4 C10  N    H2   H9
CONECT      C8     3 N1   N    S
CONECT      C7     3 C6   S    H3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C7   C3   N1
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   C    H7
CONECT      CL     1 C
CONECT      C      3 C5   C1   CL
CONECT      N1     3 C10  C8   C6
CONECT      N      2 C9   C8
CONECT      S      2 C8   C7
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C10
CONECT      H9     1 C9
END   
HET    A5H             24
HETNAM     A5H 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazo
HETNAM   2 A5H le
FORMUL      A5H    C11 H9 Cl1 N2 S1

RESIDUE   A5I     30
CONECT      N1     3 C7   N    H3
CONECT      C7     3 N1   N2   S
CONECT      C8     4 O    H8   H6   H7
CONECT      N2     3 C7   H4   H5
CONECT      C9     4 O2   H12  H10  H11
CONECT      O1     2 C1   H9
CONECT      C1     3 O1   C2   C
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C4   N    H2
CONECT      C4     3 C5   C6   C3
CONECT      C3     3 C4   C2   H
CONECT      C2     3 C1   C3   O
CONECT      N      2 N1   C6
CONECT      C      3 C1   C5   O2
CONECT      O      2 C8   C2
CONECT      O2     2 C9   C
CONECT      S      1 C7
CONECT      H3     1 N1
CONECT      H8     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H12    1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H9     1 O1
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H      1 C3
END   
HET    A5I             30
HETSYN     A5I 1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamin
HETSYN   2 A5I o]thiourea
HETNAM     A5I N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
FORMUL      A5I    C10 H13 N3 O3 S

RESIDUE   A5J     49
CONECT      N      3 C5   ON1  ON2
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   O2   N3
CONECT      O2     2 C2   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 N    C4   C6
CONECT      C6     3 C1   C5   H61
CONECT      C1'    4 C1   C2'  O4' H1'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3' H3'2
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      ON1    2 N   HN11
CONECT      ON2    2 N   HN21
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H1
CONECT      O1G    1 PG
CONECT      O2A    2 PA   H2
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H3
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG   H4
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      H21    1 O2
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H61    1 C6
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 O3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN11    1 ON1
CONECT     HN21    1 ON2
xxCONECT      H1     1 O1B
xxCONECT      H2     1 O2A
xxCONECT      H3     1 O2G
xxCONECT      H4     1 O3G
END   
HET    A5J             49
HETNAM     A5J (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-y
HETNAM   2 A5J l]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(ph
HETNAM   3 A5J osphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentito
HETNAM   4 A5J l
FORMUL      A5J    C10 H18 N3 O15 P3

RESIDUE   A5K     31
CONECT      C10    3 C9   C1   H1
CONECT      C9     3 C10  C3   CL
CONECT      C8     4 C7   N1   H2   H3
CONECT      C7     4 C8   N2   H4   H5
CONECT      C4     4 C5   N1   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   N2   H10  H11
CONECT      C3     3 C9   N    N1
CONECT      C2     3 C1   N    H12
CONECT      C1     3 C10  C2   C
CONECT      CL     1 C9
CONECT      C      4 C1   F2   F1   F
CONECT      F2     1 C
CONECT      F1     1 C
CONECT      F      1 C
CONECT      N      2 C3   C2
CONECT      N1     3 C8   C4   C3
CONECT      N2     3 C7   C6   H13
CONECT      H1     1 C10
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C2
CONECT      H13    1 N2
END   
HET    A5K             31
HETNAM     A5K 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-dia
HETNAM   2 A5K zepane
FORMUL      A5K    C11 H13 Cl1 F3 N3

RESIDUE   A5L     36
CONECT      F      1 C2'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 F    C1'  C3'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    A5L             36
HETSYN     A5L 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHA
HETSYN   2 A5L TE
HETNAM     A5L 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETNAM   2 A5L yl)-9H-purin-6-amine
FORMUL      A5L    C10 H13 F1 N5 O6 P1

RESIDUE   A5M     36
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' H'1N H'2N
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H'1N    1 N2'
CONECT     H'2N    1 N2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    A5M             36
HETNAM     A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      A5M    C9 H15 N4 O7 P1

RESIDUE   A5N     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    2 CG   C1
CONECT      ND2    2 CG   HD2
CONECT      C1     3 OD1  O2   O3
CONECT      O2     1 C1
CONECT      O3     2 C1   H3
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT      HD2    1 ND2
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    A5N             20
HETNAM     A5N O-carboxy-4-imino-L-homoserine
FORMUL      A5N    C5 H8 N2 O5

RESIDUE   A5O     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'A    1 C5'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    A5O             37
HETNAM     A5O ADENINE ARABINOSE-5'-PHOSPHATE
FORMUL      A5O    C10 H14 N5 O7 P1

RESIDUE   A5P     27
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    A5P             27
HETNAM     A5P ARABINOSE-5-PHOSPHATE
FORMUL      A5P    C5 H13 O8 P1

RESIDUE   A5Q     22
CONECT      C8     4 C5   F2   F    F1
CONECT      C7     3 C6   C2   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C7   C5   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   C    N2
CONECT      F2     1 C8
CONECT      F      1 C8
CONECT      F1     1 C8
CONECT      C      3 C1   N    S
CONECT      N      3 C    H6   H7
CONECT      N2     2 C1   N1
CONECT      N1     2 N2   S
CONECT      S      2 C    N1
CONECT      H1     1 C7
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    A5Q             22
HETNAM     A5Q 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
FORMUL      A5Q    C9 H6 F3 N3 S1

RESIDUE   A5R     41
CONECT      C      3 O    CA   C5
CONECT      N      3 CA   H1N  H2N
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CD     4 NE   CG   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  H1H1 H2H1
CONECT      NH2    3 CZ  H1H2 H2H2
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H13  H23
CONECT      C4     4 C3   C5   H14  H24
CONECT      C5     4 C    C4   H15  H25
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT     H1H1    1 NH1
CONECT     H2H1    1 NH1
CONECT     H1H2    1 NH2
CONECT     H2H2    1 NH2
CONECT      O3     2 C1  H231
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT     H231    1 O3
END   
HET    A5R             41
HETNAM     A5R amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methanim
HETNAM   2 A5R inium
FORMUL      A5R    C11 H23 N4 O3 1+

RESIDUE   A5T     75
CONECT      CLA    1 C36
CONECT      C36    3 CLA  C33  C38
CONECT      C33    3 C36 CLR3  C32
CONECT     CLR3    1 C33
CONECT      C38    3 C36  C37  H38
CONECT      C37    3 C38  C34  H37
CONECT      C34    3 C37  C32  H34
CONECT      C32    3 C33  C34  C29
CONECT      C29    4 C32  N26  H29 H29A
CONECT      N26    3 C29  C28  C22
CONECT      C28    4 N26  C31  C30  H28
CONECT      C31    4 C28  C30  H31 H31A
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C22    3 N26  O25  C20
CONECT      O25    1 C22
CONECT      C20    3 C22  C23  C19
CONECT      C23    4 C20  N27  C    H23
CONECT      N27    3 C23  C24 HN27
CONECT      C24    4 N27  C21  CA   H24
CONECT      C21    4 C24  C19  H21 H21A
CONECT      C      4 C23  NB   H    HA
CONECT      NB     3 C    CA   HNB
CONECT      CA     4 C24  NB   HAA  HAB
CONECT      C19    3 C20  C21  C18
CONECT      C18    3 C19  C16  C17
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C16  C13  H14
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C14  C15  C12
CONECT      C12    4 C13  C10  H12 H12A
CONECT      C10    4 C12  C8   H10 H10A
CONECT      C8     4 C10  O5   H8   H8A
CONECT      O5     2 C8   C3
CONECT      C3     3 O5   C6   C2
CONECT      C6     3 C3   F1   C9
CONECT      F1     1 C6
CONECT      C2     3 C3  CL11  C4
CONECT     CL11    1 C2
CONECT      C4     3 C2   F2   C7
CONECT      F2     1 C4
CONECT      C7     3 C4   C9   H7
CONECT      C9     3 C6   C7   H9
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H34    1 C34
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HNB    1 NB
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    A5T             75
HETNAM     A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph
HETNAM   2 A5T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic
HETNAM   3 A5T yclo[3.3.1]non-6-ene-6-carboxamide
FORMUL      A5T    C33 H32 Cl3 F2 N3 O2

RESIDUE   A5U     39
CONECT      C10    4 C7   H1   H2   H3
CONECT      C11    4 C14  C15  C16  O1
CONECT      C12    3 C8   O2   O3
CONECT      C13    3 N5   O1   O4
CONECT      C14    4 C11  H4   H5   H6
CONECT      C15    4 C11  H7   H8   H9
CONECT      C16    4 C11  H10  H11  H12
CONECT      C17    4 O2   H13  H14  H15
CONECT      C7     4 C10  C8   C9   N5
CONECT      C8     4 C12  C7   N6   H16
CONECT      C9     4 C7   H17  H18  H19
CONECT      N5     3 C13  C7   H20
CONECT      N6     3 C8   H21  H22
CONECT      O1     2 C11  C13
CONECT      O2     2 C12  C17
CONECT      O3     1 C12
CONECT      O4     1 C13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N5
CONECT      H21    1 N6
CONECT      H22    1 N6
END   
HET    A5U             39
HETNAM     A5U methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)o
HETNAM   2 A5U xycarbonylamino]butanoate
FORMUL      A5U    C11 H22 N2 O4

RESIDUE   A5V     44
CONECT      O      2 C2   H1
CONECT      C2     4 O    C1   C3   H2
CONECT      C1     4 C2   C    H3   H4
CONECT      C      4 C1   N    H5   H6
CONECT      N      3 C    H7   H8
CONECT      C3     3 C2   C15  C4
CONECT      C15    3 C3   C7   H10
CONECT      C7     3 C15  C6   O1
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C3   C5   H13
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C9   H14  H15
CONECT      C9     4 C8   C14  C10  H16
CONECT      C14    4 C9   C13  H17  H18
CONECT      C13    4 C14  C12  H19  H20
CONECT      C12    4 C13  C11  H21  H22
CONECT      C11    4 C12  C10  H23  H24
CONECT      C10    4 C9   C11  H25  H26
CONECT      H1     1 O
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 C15
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C10
CONECT      H26    1 C10
END   
HET    A5V             44
HETNAM     A5V (1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
FORMUL      A5V    C16 H25 N1 O2

RESIDUE   A5W     43
CONECT      C16    4 C15  C13  H1   H2
CONECT      C15    4 C16  C14  H3   H4
CONECT      C12    3 C13  O1   N
CONECT      C13    4 C16  C12  C14  H5
CONECT      C14    4 C15  C13  H6   H7
CONECT      C11    4 C10  C7   H8   H9
CONECT      C10    4 C11  N    H10  H11
CONECT      C9     4 C8   N    H12  H13
CONECT      C8     4 C9   C7   H14  H15
CONECT      C7     4 C11  C8   C6   H16
CONECT      C4     3 C5   C3   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C7   C5   C1
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C1   H20
CONECT      C1     3 C6   C2   O
CONECT      O1     1 C12
CONECT      N      3 C12  C10  C9
CONECT      O      2 C1   C
CONECT      C      4 O    H21  H22  H23
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    A5W             43
HETNAM     A5W cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
FORMUL      A5W    C17 H23 N1 O2

RESIDUE   A5X     56
CONECT      O22    2 P2   H1
CONECT      P2     4 O22  O23  O21  O11
CONECT      O23    1 P2
CONECT      O21    2 P2   H2
CONECT      O11    2 P2   P1
CONECT      P1     4 O11  O12  O13  O5G
CONECT      O12    2 P1   H3
CONECT      O13    1 P1
CONECT      O5G    2 P1   C5B
CONECT      C5B    4 O5G  C5A  H4   H5
CONECT      C5A    4 C5B  C5   H6   H7
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4   H8   H9   H10
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C2B  N3
CONECT      C2B    4 C2   P3   C22  O24
CONECT      P3     4 C2B  O32  O31  H25
CONECT      O32    1 P3
CONECT      O31    2 P3   H12
CONECT      C22    4 C2B  H13  H14  H15
CONECT      O24    2 C2B  H16
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5'  H17  H18
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H19
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2'  H20  H21  H22
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4'  H23  H24
xxCONECT      H1     1 O22
xxCONECT      H2     1 O21
xxCONECT      H3     1 O12
CONECT      H4     1 C5B
CONECT      H5     1 C5B
CONECT      H6     1 C5A
CONECT      H7     1 C5A
CONECT      H8     1 C4A
CONECT      H9     1 C4A
CONECT      H10    1 C4A
xxCONECT      H12    1 O31
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 O24
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 C6'
CONECT      H20    1 C2A
CONECT      H21    1 C2A
CONECT      H22    1 C2A
CONECT      H23    1 N4'
CONECT      H24    1 N4'
CONECT      H25    1 P3
END   
HET    A5X             56
HETNAM     A5X 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hy
HETNAM   2 A5X droxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5
HETNAM   3 A5X -(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-
HETNAM   4 A5X methyl-1,3-thiazol-3-ium
FORMUL      A5X    C14 H24 N4 O10 P3 S1 1+

RESIDUE   A5Y     46
CONECT      N2     3 C3   C1   C10
CONECT      C7     3 C6   N8   H1
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N4   N9
CONECT      C3     3 N2   N4   S16
CONECT      C1     3 N2   C6   O25
CONECT      C21    3 C20  C22  H2
CONECT      C20    3 C21  C19  F24
CONECT      C19    3 C20  C18  H3
CONECT      C18    3 C19  C17  C23
CONECT      C17    4 C18  S16  H4   H5
CONECT      C15    3 C10  C14  H6
CONECT      N4     2 C5   C3
CONECT      C10    3 N2   C15  C11
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      O25    1 C1
CONECT      N8     3 C7   C26  N9
CONECT      C26    4 N8   C28  C27  H11
CONECT      C28    4 C26  O29  H12  H13
CONECT      O29    2 C28  C27
CONECT      C27    4 C26  O29  H14  H15
CONECT      N9     2 C5   N8
CONECT      S16    2 C3   C17
CONECT      C23    3 C18  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      F24    1 C20
CONECT      H1     1 C7
CONECT      H2     1 C21
CONECT      H3     1 C19
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C23
CONECT      H17    1 C22
END   
HET    A5Y             46
HETNAM     A5Y 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-
HETNAM   2 A5Y phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      A5Y    C21 H17 F1 N4 O2 S1

RESIDUE   A5Z     25
CONECT      C10    3 C9   C5   CL1
CONECT      C9     3 C10  C8   H1
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   H3
CONECT      C4     4 C3   O1   H4   H5
CONECT      C5     3 C10  C6   C2
CONECT      C6     3 C7   C5   CL
CONECT      C3     3 C4   C2   C1
CONECT      C2     3 C5   C3   N
CONECT      C1     3 C3   O    C
CONECT      CL1    1 C10
CONECT      CL     1 C6
CONECT      N      2 C2   O
CONECT      O      2 C1   N
CONECT      O1     2 C4   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 O1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    A5Z             25
HETNAM     A5Z [3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]
HETNAM   2 A5Z methanol
FORMUL      A5Z    C11 H9 Cl2 N1 O2

RESIDUE   A60     81
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    A60             81
HETNAM     A60 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-
HETNAM   2 A60 {[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl
HETNAM   3 A60 -2-hydroxypropyl]carbamate
FORMUL      A60    C29 H41 N3 O7 S1

RESIDUE   A61     81
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    A61             81
HETNAM     A61 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-
HETNAM   2 A61 [(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-
HETNAM   3 A61 benzyl-2-hydroxypropyl}carbamate
FORMUL      A61    C30 H39 N3 O7 S2

RESIDUE   A62     50
CONECT      C      4 O    C1   H    HA
CONECT      N      3 C2   C3   C11
CONECT      O      2 C    HO
CONECT      CL     1 C8
CONECT      C1     4 C    C2   C4   H1
CONECT      O1     1 C11
CONECT      CL1    1 C18
CONECT      C2     4 N    C1   H2   H2A
CONECT      O2     2 C13  HO2
CONECT      C3     4 N    C4   H3   H3A
CONECT      C4     4 C1   C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 CL   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 N    O1   C12
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 O2   C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL1  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    A62             50
HETNAM     A62 (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4
HETNAM   2 A62 -(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
FORMUL      A62    C21 H23 Cl2 N1 O3

RESIDUE   A63     31
CONECT      CAQ    4 OAO  H1   H2   H3
CONECT      OAO    2 CAQ  CAK
CONECT      CAK    3 OAO  CAM  CAL
CONECT      CAM    3 CAK  CAI  H4
CONECT      CAI    3 CAM  CAG  H5
CONECT      CAL    3 CAK  CAJ  H6
CONECT      CAJ    3 CAL  CAG  H7
CONECT      CAG    3 CAI  CAJ  CAA
CONECT      CAA    3 CAG  OAC  CAB
CONECT      OAC    2 CAA  CAF
CONECT      CAF    3 OAC  CAP  CAE
CONECT      CAP    3 CAF  CAS  H8
CONECT      CAS    3 CAP  CAR  H9
CONECT      CAR    3 CAS  CAN  H10
CONECT      CAN    3 CAR  CAE  H11
CONECT      CAE    3 CAF  CAN  CAD
CONECT      CAD    3 CAE  OAH  CAB
CONECT      OAH    1 CAD
CONECT      CAB    3 CAA  CAD  H12
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAM
CONECT      H5     1 CAI
CONECT      H6     1 CAL
CONECT      H7     1 CAJ
CONECT      H8     1 CAP
CONECT      H9     1 CAS
CONECT      H10    1 CAR
CONECT      H11    1 CAN
CONECT      H12    1 CAB
END   
HET    A63             31
HETNAM     A63 2-(4-methoxyphenyl)-4H-chromen-4-one
FORMUL      A63    C16 H12 O3

RESIDUE   A64     36
CONECT      CAS    4 C1  HAS1 HAS2 HAS3
CONECT      CAP    3 CAO  CAL  C1
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAK  HAN
CONECT      CAL    3 CAP  CAM  HAL
CONECT      CAM    3 CAL  CAK  HAM
CONECT      CAK    3 CAN  CAM  CAI
CONECT      CAI    3 CAK  OAJ  CAH
CONECT      OAJ    2 CAI  CAF
CONECT      CAF    3 OAJ  CAA  CAE
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAF  CAD  CAG
CONECT      CAG    3 CAE  OAQ  CAH
CONECT      OAQ    1 CAG
CONECT      CAH    3 CAI  CAG  HAH
CONECT      C1     4 CAS  CAP  C    H1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      H1     1 C1
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    A64             36
HETNAM     A64 4'-ISOPROPYLFLAVONE
FORMUL      A64    C18 H16 O2

RESIDUE   A65     20
CONECT      C4     3 C5   C2   C1
CONECT      C5     4 C4   O    H1   H2
CONECT      C3     4 S2   H3   H4   H5
CONECT      C2     3 C4   S2   S1
CONECT      C1     3 C4   N    S
CONECT      O      2 C5   H6
CONECT      S2     2 C3   C2
CONECT      S1     2 C2   N
CONECT      N      2 C1   S1
CONECT      S      2 C1   C
CONECT      C      4 S    H8   H9   H10
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    A65             20
HETNAM     A65 [3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
FORMUL      A65    C6 H9 N1 O1 S3

RESIDUE   A66     50
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    A66             50
HETNAM     A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
FORMUL      A66    C15 H24 N8 O3

RESIDUE   A68     82
CONECT      C27    3 O27  C28  N27
CONECT      O27    1 C27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N27    3 C27  C22 HN27
CONECT      C22    4 N27  C21  C23  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    A68             82
HETNAM     A68 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)s
HETNAM   2 A68 ulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-is
HETNAM   3 A68 oleucinamide
FORMUL      A68    C29 H43 N3 O6 S1

RESIDUE   A69     76
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C40  H14 H14A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C14  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    A69             76
HETNAM     A69 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylp
HETNAM   2 A69 ropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyben
HETNAM   3 A69 zamide
FORMUL      A69    C33 H33 N3 O5 S2

RESIDUE   A6A     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    A6A             40
HETSYN     A6A ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETSYN   2 A6A etrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
HETNAM     A6A 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosp
HETNAM   2 A6A hono-D-altritol
FORMUL      A6A    C11 H16 N5 O7 P1

RESIDUE   A6B     79
CONECT      C1     4 C2   C6   C7   C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 C1   C10  H7   H7A
CONECT      C8     4 C3   C10  H8   H8A
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C7   C8   C9   H10
CONECT      C11    3 C1   N12  O13
CONECT      N12    3 C11  C14 HN12
CONECT      O13    1 C11
CONECT      C14    4 N12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N36  H19 H19A
CONECT      C21    3 N22  N25  O29
CONECT      N22    3 C21  C23 HN22
CONECT      C23    4 N22  C24  C28  H23
CONECT      C24    4 C23  N25  C26  H24
CONECT      N25    3 C21  C24 HN25
CONECT      C26    4 C24  S27  H26 H26A
CONECT      S27    2 C26  C28
CONECT      C28    4 C23  S27  C30  H28
CONECT      O29    1 C21
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C19  C34 HN36
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN36    1 N36
END   
HET    A6B             79
HETNAM     A6B (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi
HETNAM   2 A6B eno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[
HETNAM   3 A6B 3.3.1.1~3,7~]decane-1-carboxamide
FORMUL      A6B    C27 H44 N4 O3 S1

RESIDUE   A6C     38
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    A6C             38
HETSYN     A6C ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-
HETSYN   2 A6C dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho
HETSYN   3 A6C sphate
HETNAM     A6C 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy
HETNAM   2 A6C -6-O-phosphono-D-altritol
FORMUL      A6C    C10 H16 N3 O8 P1

RESIDUE   A6D     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBB
CONECT      OAB    1 NBD
CONECT      OAC    2 CAY HOAC
CONECT      OAD    2 CAZ HOAD
CONECT      OAE    1 NBD
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAT  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAK    3 CAT  CAV  HAK
CONECT      CAL    4 SAR  CAT  HAL HALA
CONECT      CAM    4 SAS  CBA  HAM HAMA
CONECT      OAQ    2 CBA  CBB
CONECT      SAR    2 CAL  SAS
CONECT      SAS    2 CAM  SAR
CONECT      CAT    3 CAG  CAK  CAL
CONECT      CAV    3 CAH  CAK  NBD
CONECT      CAY    4 OAC  CAZ  CBA  HAY
CONECT      CAZ    4 OAD  CAY  CBB  HAZ
CONECT      CBA    4 CAM  OAQ  CAY  HBA
CONECT      CBB    4 N9   OAQ  CAZ  HBB
CONECT      NBD    3 OAB  OAE  CAV
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
END   
HET    A6D             48
HETNAM     A6D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitroben
HETNAM   2 A6D zyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
FORMUL      A6D    C17 H18 N6 O5 S2

RESIDUE   A6E     34
CONECT      C12    3 C11  C    H1
CONECT      C11    3 C12  C3   H2
CONECT      C10    4 C9   N    H3   H4
CONECT      C9     4 C10  S    H5   H6
CONECT      C8     4 C7   S    H7   H8
CONECT      C7     4 C8   N    H9   H10
CONECT      C4     4 C5   O    H11  H12
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     3 C5   O1   N
CONECT      C3     3 C11  C2   O
CONECT      C2     3 C3   C1   H15
CONECT      C1     3 C2   C    H16
CONECT      O1     1 C6
CONECT      N      3 C10  C7   C6
CONECT      S      2 C9   C8
CONECT      O      2 C4   C3
CONECT      C      3 C12  C1   F
CONECT      F      1 C
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C2
CONECT      H16    1 C1
END   
HET    A6E             34
HETNAM     A6E 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-on
HETNAM   2 A6E e
FORMUL      A6E    C13 H16 F1 N1 O2 S1

RESIDUE   A6F     61
CONECT      N1     3 C6   C7   C2
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 N1   C5   H5   H6
CONECT      C7     3 N1   O8   O9
CONECT      C10    4 O9   H7   H8   H9
CONECT      C13    4 C14  C18  O12  H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C20    3 C21  C19  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C24    3 C19  C23  H18
CONECT      C11    4 C2   O12  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C16    4 C15  C17  C19  H23
CONECT      C18    4 C13  C17  H24  H25
CONECT      C19    3 C20  C24  C16
CONECT      C2     4 N1   C11  C3   H26
CONECT      C23    3 C22  C24  H27
CONECT      C29    4 S26  H28  H29  H30
CONECT      C3     4 C4   C2   N25  H31
CONECT      N25    3 C3   S26  H32
CONECT      O12    2 C13  C11
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      S26    4 C29  N25  O27  O28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C2
CONECT      H27    1 C23
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C3
CONECT      H32    1 N25
END   
HET    A6F             61
HETNAM     A6F methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-
HETNAM   2 A6F 4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
FORMUL      A6F    C21 H32 N2 O5 S1

RESIDUE   A6G     41
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    A6G             41
HETSYN     A6G ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-
HETSYN   2 A6G dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho
HETSYN   3 A6G sphate
HETNAM     A6G 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro
HETNAM   2 A6G -2-deoxy-6-O-phosphono-D-altritol
FORMUL      A6G    C11 H16 N5 O8 P1

RESIDUE   A6H     24
CONECT      C10    3 N1   C    H1
CONECT      C9     3 C8   C4   CL1
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   H3
CONECT      C4     3 C9   C5   O
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C7   C5   H4
CONECT      C3     3 C2   O    N1
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C    H6
CONECT      CL1    1 C9
CONECT      CL     1 C5
CONECT      O      2 C4   C3
CONECT      N1     2 C10  C3
CONECT      C      3 C10  C1   N
CONECT      N      3 C    H7   H8
CONECT      H1     1 C10
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 N
CONECT      H8     1 N
END   
HET    A6H             24
HETNAM     A6H 6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
FORMUL      A6H    C11 H8 Cl2 N2 O1

RESIDUE   A6I     67
CONECT      C21    4 C22  O20  H7   H8
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25  H9
CONECT      C26    3 C25  C27  H10
CONECT      C19    3 O20  O28  N18
CONECT      C23    3 C22  C24  H20
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C22  C26  H22
CONECT      O20    2 C21  C19
CONECT      O28    1 C19
CONECT      N18    3 C19  C13  H30
CONECT      C13    4 N18  C12  C14  H2
CONECT      C12    3 C13  O29  N11
CONECT      O29    1 C12
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C17  C16  H3
CONECT      C17    4 C15  H4   H5   H6
CONECT      C16    4 C15  H17  H18  H19
CONECT      N11    3 C12  C10  H29
CONECT      C10    4 N11  C09  C30  H1
CONECT      C09    3 C10  O31  N08
CONECT      O31    1 C09
CONECT      C30    4 C10  H23  H24  H25
CONECT      C02    3 C03  N34  O01
CONECT      C03    3 C02  C04  C33
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  C32
CONECT      C07    4 C06  N08  H13  H14
CONECT      C32    3 C06  C33  H26
CONECT      C33    3 C03  C32  H27
CONECT      N08    3 C09  C07  H28
CONECT      N34    3 C02  O35  H31
CONECT      O01    1 C02
CONECT      O35    2 N34  H32
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H30    1 N18
CONECT      H2     1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H29    1 N11
CONECT      H1     1 C10
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 N08
CONECT      H31    1 N34
CONECT      H32    1 O35
END   
HET    A6I             67
HETNAM     A6I N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoy
HETNAM   2 A6I l)phenyl]methyl}-L-alaninamide
FORMUL      A6I    C25 H32 N4 O6

RESIDUE   A6J     83
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C3
CONECT      C2     3 C1   F2   C7
CONECT      F2     1 C2
CONECT      C3     3 C1   O1   C5
CONECT      O1     2 C3   C4
CONECT      C4     4 O1   H1   H2   H3
CONECT      C5     3 C3   F3   C6
CONECT      F3     1 C5
CONECT      C6     3 C5   F4   C7
CONECT      F4     1 C6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9   H4
CONECT      C9     4 N1   C10  C13  H5
CONECT      C10    4 C9   O3   C11  H6
CONECT      O3     2 C10  H7
CONECT      C11    4 C10  C12  O5   H8
CONECT      C12    4 C11  O4   H9   H10
CONECT      O4     2 C12  H11
CONECT      O5     2 C11  C14
CONECT      C13    4 C9   O6   C14  H12
CONECT      O6     2 C13  H13
CONECT      C14    4 O5   C13  S1   H14
CONECT      S1     2 C14  C15
CONECT      C15    4 S1   C16  O11  H15
CONECT      C16    4 C15  O7   C20  H16
CONECT      O7     2 C16  S2
CONECT      S2     4 O7   O8   O9   O10
CONECT      O8     1 S2
CONECT      O9     2 S2   H28
CONECT      O10    1 S2
CONECT      O11    2 C15  C17
CONECT      C17    4 O11  C18  C19  H17
CONECT      C18    4 C17  O12  H18  H19
CONECT      O12    2 C18  H20
CONECT      C19    4 C17  O13  C20  H21
CONECT      O13    2 C19  H22
CONECT      C20    4 C16  C19  N2   H23
CONECT      N2     3 C20  C21  H24
CONECT      C21    3 N2   O14  C22
CONECT      O14    1 C21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  F5   C24
CONECT      F5     1 C23
CONECT      C24    3 C23  F6   C27
CONECT      F6     1 C24
CONECT      C25    3 C22  F7   C26
CONECT      F7     1 C25
CONECT      C26    3 C25  F8   C27
CONECT      F8     1 C26
CONECT      C27    3 C24  C26  O15
CONECT      O15    2 C27  C28
CONECT      C28    4 O15  H25  H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 O3
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 O4
CONECT      H12    1 C13
CONECT      H13    1 O6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 O12
CONECT      H21    1 C19
CONECT      H22    1 O13
CONECT      H23    1 C20
CONECT      H24    1 N2
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 O9
END   
HET    A6J             83
HETNAM     A6J (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b
HETNAM   2 A6J -D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4
HETNAM   3 A6J -methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sul
HETNAM   4 A6J fide
FORMUL      A6J    C28 H28 F8 N2 O15 S2

RESIDUE   A6K     51
CONECT      CL1    1 C18
CONECT      C18    3 CL1  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  C14
CONECT      C14    4 C15  C   H141 H142
CONECT      C      4 C14  N    C1   H
CONECT      N      3 C    HN1  HN2
CONECT      C1     4 C    C2  H11C H12C
CONECT      C2     3 C1   O    N1
CONECT      O      1 C2
CONECT      N1     3 C2   C7   C3
CONECT      C7     4 N1   C6  H71C H72C
CONECT      C6     4 C7   C4   C8   H6
CONECT      C4     4 C6   C5   C3   H4
CONECT      C5     4 C4   O1  H51C H52C
CONECT      O1     2 C5   H1
CONECT      C3     4 N1   C4  H31C H32C
CONECT      C8     3 C6   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  CL   C10
CONECT      CL     1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H1     1 O1
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
END   
HET    A6K             51
HETNAM     A6K (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chloro
HETNAM   2 A6K phenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
FORMUL      A6K    C21 H24 Cl2 N2 O2

RESIDUE   A6L     65
CONECT      CA     4 C    C3   H1   H2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    C1
CONECT      C3     4 CA   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  H32  H33  H34
CONECT      OXT    1 C
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      C1     4 O    C2   H3   H35
CONECT      C2     4 C1   C19  O1   H36
CONECT      C19    4 C2   O2   H37  H38
CONECT      O2     2 C19  H39
CONECT      O1     2 C2   H40
CONECT      H3     1 C1
CONECT      H35    1 C1
CONECT      H36    1 C2
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 O2
CONECT      H40    1 O1
END   
HET    A6L             65
HETSYN     A6L monoolein
HETNAM     A6L 2,3-dihydroxypropyl (9Z)-octadec-9-enoate
FORMUL      A6L    C21 H40 O4

RESIDUE   A6M     51
CONECT      CL1    1 C18
CONECT      C18    3 CL1  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  C14
CONECT      C14    4 C15  C   H141 H142
CONECT      C      4 C14  N    C1   H
CONECT      N      3 C    HN1  HN2
CONECT      C1     4 C    C2  H11C H12C
CONECT      C2     3 C1   O    N1
CONECT      O      1 C2
CONECT      N1     3 C2   C3   C7
CONECT      C3     4 N1   C4  H31C H32C
CONECT      C4     4 C3   C6   C5   H4
CONECT      C6     4 C4   C7   C8   H6
CONECT      C5     4 C4   O1  H51C H52C
CONECT      O1     2 C5   H1
CONECT      C7     4 N1   C6  H71C H72C
CONECT      C8     3 C6   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  CL   C10
CONECT      CL     1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H1     1 O1
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
END   
HET    A6M             51
HETNAM     A6M (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorop
HETNAM   2 A6M henyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
FORMUL      A6M    C21 H24 Cl2 N2 O2

RESIDUE   A6N     39
CONECT      C1     4 O2   C16  H1   H11
CONECT      O2     2 C1   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C16    3 C1   C17  N20
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  N19  C21
CONECT      N19    2 N18  N20
CONECT      N20    2 C16  N19
CONECT      C21    3 N18  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      S1     4 C7   O3   O4   N5
CONECT      O3     2 S1   H2
CONECT      O4     2 S1   H3
CONECT      N5     3 S1   HN5 HN51
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H2     1 O3
CONECT      H3     1 O4
CONECT      HN5    1 N5
CONECT     HN51    1 N5
END   
HET    A6N             39
HETNAM     A6N 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]met
HETNAM   2 A6N hyl]-1-phenyl-1,2,3-triazole
FORMUL      A6N    C15 H16 N4 O3 S1

RESIDUE   A6O     49
CONECT      C11    3 C12  C10  H2
CONECT      C12    3 C11  C13  C23
CONECT      C13    3 C12  C14  C20
CONECT      C02    3 C03  C07  O01
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    4 C04  C07  O06  H8
CONECT      C07    4 C02  C05  C08  C10
CONECT      C08    4 C07  C09  H9   H10
CONECT      C09    4 C08  H11  H12  H13
CONECT      C10    4 C11  C07  H14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C15  C19  O17
CONECT      C18    4 O17  H18  H19  H20
CONECT      C19    3 C16  C20  H21
CONECT      C20    3 C13  C19  C21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  C23  H24  H25
CONECT      C23    4 C12  C22  H26  H27
CONECT      O01    1 C02
CONECT      O06    2 C05  H28
CONECT      O17    2 C16  C18
CONECT      H2     1 C11
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 O06
END   
HET    A6O             49
HETNAM     A6O (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-nap
HETNAM   2 A6O hthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one
FORMUL      A6O    C20 H26 O3

RESIDUE   A6P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
END   
HET    A6P             29
HETSYN     A6P 6-O-phosphono-alpha-D-allose; 6-O-phosphono-D-allose; 6
HETSYN   2 A6P -O-phosphono-allose
HETNAM     A6P 6-O-phosphono-alpha-D-allopyranose
FORMUL      A6P    C6 H13 O9 P1

RESIDUE   A6Q     29
CONECT      C10    3 N12  N09  S11
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14 H131 H132
CONECT      C01    3 C02  C06  O16
CONECT      C02    3 C01  C03  O15
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  N08 H071
CONECT      C14    4 C13 H142 H141 H143
CONECT      N08    2 C07  N09
CONECT      N09    3 C10  N08 H091
CONECT      O15    2 C02 H151
CONECT      O16    2 C01 H161
CONECT      S11    1 C10
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H091    1 N09
CONECT     H151    1 O15
CONECT     H161    1 O16
END   
HET    A6Q             29
HETSYN     A6Q 1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-eth
HETSYN   2 A6Q yl-thiourea
HETNAM     A6Q N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
FORMUL      A6Q    C10 H13 N3 O2 S

RESIDUE   A6R     20
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     3 C4   O2   N2
CONECT      C4     4 C3   H4   H5   H6
CONECT      PT1    3 AS1  N1   N2
CONECT      O1     2 AS1  C1
CONECT      O2     2 C3   AS1
CONECT      O3     2 AS1  H7
CONECT      O4     2 AS1  H8
CONECT      N1     2 PT1  C1
CONECT      N2     2 C3   PT1
CONECT      C1     3 C2   O1   N1
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 O3
CONECT      H8     1 O4
END   
HET    A6R             20
HETNAM     A6R arsenoplatin-1
FORMUL      A6R    C4 H8 As1 N2 O4 Pt1

RESIDUE   A6S     63
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F1
CONECT      O1     2 C17  C21
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  N3   H4
CONECT      C13    3 C14  C15  N3
CONECT      C14    3 C13  C10  H5
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 O1   C16  C18
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C15  C19  H9
CONECT      C21    4 O1   H10  H11  H12
CONECT      C22    4 C23  N2   H13  H14
CONECT      C23    4 C22  C24  C28  H15
CONECT      C24    4 C23  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C23  C27  H24  H25
CONECT      C10    3 C11  C14  N1
CONECT      C4     3 C3   C6   H26
CONECT      C5     3 C1   C6   C8
CONECT      C6     3 C4   C5   N1
CONECT      C7     3 C8   N1   H27
CONECT      C8     3 C5   C7   C9
CONECT      C9     4 C8   N2   H28  H29
CONECT      F1     1 C3
CONECT      N1     3 C10  C6   C7
CONECT      N2     3 C22  C9   H30
CONECT      N3     2 C12  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C4
CONECT      H27    1 C7
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 N2
END   
HET    A6S             63
HETNAM     A6S 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin
HETNAM   2 A6S -4-yl]-1H-indol-3-yl}methyl)methanamine
FORMUL      A6S    C28 H30 F1 N3 O1

RESIDUE   A6T     75
CONECT      C      4 C23  NB   H    HA
CONECT      CLA    1 C36
CONECT      C36    3 CLA  C33  C38
CONECT      C33    3 C36 CLR3  C32
CONECT     CLR3    1 C33
CONECT      C38    3 C36  C37  H38
CONECT      C37    3 C38  C34  H37
CONECT      C34    3 C37  C32  H34
CONECT      C32    3 C33  C34  C29
CONECT      C29    4 C32  N26  H29 H29A
CONECT      N26    3 C29  C28  C22
CONECT      C28    4 N26  C31  C30  H28
CONECT      C31    4 C28  C30  H31 H31A
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C22    3 N26  O25  C20
CONECT      O25    1 C22
CONECT      C20    3 C22  C23  C19
CONECT      C23    4 C    C20  N27  H23
CONECT      N27    3 C23  C24 HN27
CONECT      C24    4 N27  C21  CA   H24
CONECT      C21    4 C24  C19  H21 H21A
CONECT      NB     3 C    CA   HNB
CONECT      CA     4 C24  NB   HAA  HAB
CONECT      C19    3 C20  C21  C18
CONECT      C18    3 C19  C16  C17
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C16  C13  H14
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C14  C15  C12
CONECT      C12    4 C13  C10  H12 H12A
CONECT      C10    4 C12  C8   H10 H10A
CONECT      C8     4 C10  O5   H8   H8A
CONECT      O5     2 C8   C3
CONECT      C3     3 O5   C6   C2
CONECT      C6     3 C3   F1   C9
CONECT      F1     1 C6
CONECT      C2     3 C3  CL11  C4
CONECT     CL11    1 C2
CONECT      C4     3 C2   F2   C7
CONECT      F2     1 C4
CONECT      C7     3 C4   C9   H7
CONECT      C9     3 C6   C7   H9
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H34    1 C34
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HNB    1 NB
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    A6T             75
HETNAM     A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph
HETNAM   2 A6T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic
HETNAM   3 A6T yclo[3.3.1]non-6-ene-6-carboxamide
FORMUL      A6T    C33 H32 Cl3 F2 N3 O2

RESIDUE   A6U     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    A6U             37
HETSYN     A6U ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETSYN   2 A6U yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydr
HETSYN   3 A6U ogen phosphate
HETNAM     A6U 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1
HETNAM   2 A6U (2H)-yl)-6-O-phosphono-D-altritol
FORMUL      A6U    C10 H15 N2 O9 P1

RESIDUE   A6V     51
CONECT      O1     2 C9   H1
CONECT      C9     4 O1   C10  C8   H2
CONECT      C10    4 C9   C11  H3   H4
CONECT      C11    4 C10  N    H5   H6
CONECT      N      3 C11  H7   H8
CONECT      C8     3 C9   C7   C12
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C6   C4   H12
CONECT      C12    3 C8   C4   H13
CONECT      C4     3 C5   C12  O
CONECT      O      2 C4   C3
CONECT      C3     4 O    C2   H14  H15
CONECT      C2     3 C3   C13  C1
CONECT      C13    4 C2   C14  C15  C16
CONECT      C14    4 C13  H16  H17  H18
CONECT      C15    4 C13  H19  H20  H21
CONECT      C16    4 C13  C17  H22  H23
CONECT      C17    4 C16  C18  H24  H25
CONECT      C18    4 C17  C1   H26  H27
CONECT      C1     3 C2   C18  C
CONECT      C      4 C1   H28  H29  H30
CONECT      H1     1 O1
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C12
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    A6V             51
HETNAM     A6V (1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)m
HETNAM   2 A6V ethoxy]phenyl}propan-1-ol
FORMUL      A6V    C19 H29 N1 O2

RESIDUE   A6W     24
CONECT      C10    3 C9   S2   H1
CONECT      C9     3 C10  C8   H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C8   C6   S2
CONECT      C4     3 C5   C3   N1
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C5   S1
CONECT      C3     3 C4   C2   S1
CONECT      C2     3 C3   O1   O2
CONECT      C1     4 O1   H5   H6   H7
CONECT      O1     2 C2   C1
CONECT      O2     1 C2
CONECT      S1     2 C6   C3
CONECT      S2     2 C10  C7
CONECT      N1     3 C4   H8   H9
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C5
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N1
CONECT      H9     1 N1
END   
HET    A6W             24
HETNAM     A6W methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
FORMUL      A6W    C10 H9 N1 O2 S2

RESIDUE   A6Y     47
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   H2
CONECT      C11    3 C12  C10  H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   N2   C8
CONECT      N2     2 C3   C2
CONECT      C12    3 C11  N19  H6
CONECT      C20    3 N19  C21  H7
CONECT      C24    4 C26  N3   H8   H9
CONECT      C28    3 C27  C29  H10
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C28  C26  C25
CONECT      C29    3 C28  C30  H11
CONECT      C31    3 C26  C30  H12
CONECT      C32    4 C30  H13  H14  H15
CONECT      O22    2 C9   H16
CONECT      C9     4 O22  C10  C2   H17
CONECT      C10    3 C11  C9   C21
CONECT      N19    2 C12  C20
CONECT      C21    3 C20  C10  H18
CONECT      C2     3 N2   C9   N3
CONECT      N3     3 C24  C2   C8
CONECT      C8     3 C7   C3   N3
CONECT      C25    4 C27  H19  H20  H21
CONECT      C30    3 C29  C31  C32
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 O22
CONECT      H17    1 C9
CONECT      H18    1 C21
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    A6Y             47
HETNAM     A6Y (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-y
HETNAM   2 A6Y l}(pyridin-4-yl)methanol
FORMUL      A6Y    C22 H21 N3 O1

RESIDUE   A6Z     31
CONECT      C12    2 C11  N3
CONECT      C11    4 C12  N2   H1   H2
CONECT      C10    4 C9   N1   H3   H4
CONECT      C9     4 C10  N2   H5   H6
CONECT      C8     4 C7   N2   H7   H8
CONECT      C7     4 C8   N1   H9   H10
CONECT      C4     3 C5   C3   H11
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C1   H12
CONECT      C3     3 C4   C2   N1
CONECT      C2     3 C3   C1   H13
CONECT      C1     3 C6   C2   H14
CONECT      CL1    1 C5
CONECT      N1     3 C10  C7   C3
CONECT      N2     4 C11  C9   C8   H15
CONECT      N3     1 C12
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C4
CONECT      H12    1 C6
CONECT      H13    1 C2
CONECT      H14    1 C1
CONECT      H15    1 N2
END   
HET    A6Z             31
HETNAM     A6Z 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
FORMUL      A6Z    C12 H15 Cl1 N3 1+

RESIDUE   A70    123
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    N
CONECT      O      1 C
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   CM   C5
CONECT      CM     4 N4   HM1  HM2  HM3
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1     4 C21  N    H11  H12
CONECT      C21    4 C1   N2  H211 H221
CONECT      N      3 C    C1   C31
CONECT      C31    4 N    C4   C'   H3
CONECT      C4     3 C31  O1   N2
CONECT      O1     1 C4
CONECT      C'     4 C31  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    4 N2   C7   C22  H1
CONECT      N2     3 C21  C4   C11
CONECT      C7     3 C11  O2   N21
CONECT      O2     1 C7
CONECT      C22    4 C11  C32 H212 H222
CONECT      C32    4 C22  C41 H311 H321
CONECT      C41    4 C32  C51  H41  H42
CONECT      C51    4 C41 H511 H521  H53
CONECT      C12    4 C23  O11  C13 H121
CONECT      C23    4 C12  C33  N21  H2
CONECT      C33    4 C23 C1'1 H312 H322
CONECT     C1'1    4 C33 C2'1 C6'1  H1'
CONECT     C2'1    4C1'1 C3'1 H2'1 H2'2
CONECT     C3'1    4C2'1 C4'1 H3'1 H3'2
CONECT     C4'1    4C3'1 C5'1 H4'1 H4'2
CONECT     C5'1    4C4'1 C6'1 H5'1 H5'2
CONECT     C6'1    4C1'1 C5'1 H6'1 H6'2
CONECT      N21    3 C7   C23 HN22
CONECT      O11    2 C12  HO1
CONECT      C13    4 C12  C24 H122  H13
CONECT      C24    4 C13  C8  C1'2  H24
CONECT      C8     3 C24  O3   N3
CONECT      O3     1 C8
CONECT     C1'2    4 C24 C2'2 C3'2 H1'1
CONECT     C2'2    4C1'2 H2'3 H2'4 H2'5
CONECT     C3'2    4C1'2 H3'3 H3'4 H3'5
CONECT      C14    4 N3   C25 H111 H123
CONECT      N3     3 C8   C14 HN21
CONECT      C25    4 C14  C34 H213 H223
CONECT      C34    4 C25  C42 H313 H323
CONECT      C42    4 C34 H411 H421  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H3     1 C31
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 C11
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H311    1 C32
CONECT     H321    1 C32
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT     H511    1 C51
CONECT     H521    1 C51
CONECT      H53    1 C51
CONECT     H121    1 C12
CONECT      H2     1 C23
CONECT     H312    1 C33
CONECT     H322    1 C33
CONECT      H1'    1C1'1
CONECT     H2'1    1C2'1
CONECT     H2'2    1C2'1
CONECT     H3'1    1C3'1
CONECT     H3'2    1C3'1
CONECT     H4'1    1C4'1
CONECT     H4'2    1C4'1
CONECT     H5'1    1C5'1
CONECT     H5'2    1C5'1
CONECT     H6'1    1C6'1
CONECT     H6'2    1C6'1
CONECT     HN22    1 N21
CONECT      HO1    1 O11
CONECT     H122    1 C13
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT     H1'1    1C1'2
CONECT     H2'3    1C2'2
CONECT     H2'4    1C2'2
CONECT     H2'5    1C2'2
CONECT     H3'3    1C3'2
CONECT     H3'4    1C3'2
CONECT     H3'5    1C3'2
CONECT     H111    1 C14
CONECT     H123    1 C14
CONECT     HN21    1 N3
CONECT     H213    1 C25
CONECT     H223    1 C25
CONECT     H313    1 C34
CONECT     H323    1 C34
CONECT     H411    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C42
END   
HET    A70            123
HETSYN     A70 A70450
HETNAM     A70 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylal
HETNAM   2 A70 anyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmeth
HETNAM   3 A70 yl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide
FORMUL      A70    C42 H70 N6 O5

RESIDUE   A71     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     4 C7   PT  HN81 HN82
CONECT      N9     4 PT  HN91 HN92 HN93
CONECT      N10    4 PT  H101 H102 H103
CONECT      PT     4 N8   N9   N10  N11
CONECT      N11    4 PT  H111 H112 H113
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H103    1 N10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H113    1 N11
END   
HET    A71             37
HETNAM     A71 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A71    C6 H25 N5 Pt1

RESIDUE   A72     53
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    4 C17  PT  H181 H182
CONECT      N19    4 PT  H191 H192 H193
CONECT      N20    4 PT  H201 H202 H203
CONECT      PT     4 N18  N19  N20  N21
CONECT      N21    4 PT   C22 H211 H212
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     H193    1 N19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H203    1 N20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    A72             53
HETNAM     A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A72    C12 H36 N4 Pt1

RESIDUE   A73     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAH  CAE
CONECT      OAH    1 CAD
CONECT      CAE    3 CAD  CAO  CAF
CONECT      CAO    3 CAE  CAQ  H2
CONECT      CAQ    3 CAO  CAR  H3
CONECT      CAR    3 CAQ  CAP  H4
CONECT      CAP    3 CAR  CAF  H5
CONECT      CAF    3 CAE  CAP  OAC
CONECT      OAC    2 CAF  CAA
CONECT      CAA    3 CAB  OAC  CAG
CONECT      CAG    3 CAA  CAI  CAJ
CONECT      CAI    3 CAG  CAM  H6
CONECT      CAM    3 CAI  CAK  H7
CONECT      CAK    3 CAM  BR1  CAL
CONECT      BR1    1 CAK
CONECT      CAL    3 CAK  CAJ  H8
CONECT      CAJ    3 CAG  CAL  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAO
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAP
CONECT      H6     1 CAI
CONECT      H7     1 CAM
CONECT      H8     1 CAL
CONECT      H9     1 CAJ
END   
HET    A73             27
HETNAM     A73 2-(4-bromophenyl)-4H-chromen-4-one
FORMUL      A73    C15 H9 Br1 O2

RESIDUE   A74     46
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C    C4   CL1
CONECT      S      4 C4   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C6   HN
CONECT      C6     3 N    N1   O3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C7   C11  O3
CONECT      O3     2 C6   C12
CONECT      CL2    1 C2
CONECT      CL1    1 C5
CONECT      O4     2 C9   C13
CONECT      C13    4 O4  H131 H132 H133
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  N2   O5
CONECT      N2     2 C15  C16
CONECT      C16    3 N2   C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C14  C17  H18
CONECT      O5     2 C15  C19
CONECT      C19    4 O5  H191 H192 H193
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    A74             46
HETNAM     A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3
HETNAM   2 A74 -BENZOXAZOL-2-YL]BENZENESULFONAMIDE
FORMUL      A74    C20 H15 Cl2 N3 O5 S1

RESIDUE   A75     40
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      N14    3 C9   S15  H14
CONECT      S15    4 N14  C16  O17  O18
CONECT      C16    3 S15  C19  C23
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 O12
CONECT      H14    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    A75             40
HETNAM     A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE
HETNAM   2 A75 -1-CARBOXYLIC ACID
FORMUL      A75    C17 H17 N1 O4 S1

RESIDUE   A76    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A76            116
HETNAM     A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A76 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A76 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A76 O)-BUTYRAMIDE
FORMUL      A76    C44 H58 N8 O6

RESIDUE   A77    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A77            116
HETNAM     A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A77 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A77 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A77 O)-BUTYRAMIDE
FORMUL      A77    C44 H58 N8 O6

RESIDUE   A78    117
CONECT      C1     3 O2   N3   N22
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     3 C6   C10  H18
CONECT      C9     3 C7   C11  H19
CONECT      C10    3 N8   C11  H20
CONECT      C11    3 C9   C10  H21
CONECT      N22    3 C1   C23  H29
CONECT      C23    4 N22  C24  C26  H30
CONECT      C24    3 C23  O25  N38
CONECT      O25    1 C24
CONECT      C26    4 C23  C27  C28  H31
CONECT      C27    4 C26  H32  H33  H34
CONECT      C28    4 C26  H35  H36  H37
CONECT      N38    3 C24  C39  H59
CONECT      C39    4 N38  C40  C47  H60
CONECT      C40    4 C39  C41  H61  H62
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H63
CONECT      C43    3 C42  C44  H64
CONECT      C44    3 C43  C45  H65
CONECT      C45    3 C44  C46  H66
CONECT      C46    3 C41  C45  H67
CONECT      C47    4 C39  C49  H68  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C47  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H10  H1   H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    3 C8   C14  H5
CONECT      C13    3 C12  C15  H6
CONECT      C14    3 N10  C15  H7
CONECT      C15    3 C13  C14  H8
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 N8
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H29    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H59    1 N38
CONECT      H60    1 C39
CONECT      H61    1 C40
CONECT      H62    1 C40
CONECT      H63    1 C42
CONECT      H64    1 C43
CONECT      H65    1 C44
CONECT      H66    1 C45
CONECT      H67    1 C46
CONECT      H68    1 C47
CONECT      H69    1 C47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H10    1 C2
CONECT      H1     1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
END   
HET    A78            117
HETNAM     A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN
HETNAM   2 A78 -2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-ME
HETNAM   3 A78 THYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMID
HETNAM   4 A78 E
FORMUL      A78    C44 H60 N8 O5 2+

RESIDUE   A79    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A79            116
HETNAM     A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A79 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A79 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A79 O)-BUTYRAMIDE
FORMUL      A79    C44 H58 N8 O6

RESIDUE   A7A     57
CONECT      O      2 C19  H1
CONECT      C19    4 O    C20  C8   H2
CONECT      C20    3 C19  C24  C21
CONECT      C24    3 C20  C23  H3
CONECT      C23    3 C24  N4   H4
CONECT      N4     2 C23  C22
CONECT      C22    3 N4   C21  H5
CONECT      C21    3 C20  C22  H6
CONECT      C8     3 C19  N1   N
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   C14  C10
CONECT      C14    3 C9   N    C13
CONECT      N      3 C8   C14  C7
CONECT      C7     4 N    C6   H7   H8
CONECT      C6     3 C7   C4   C25
CONECT      C4     3 C6   C5   C3
CONECT      C5     4 C4   H9   H10  H11
CONECT      C3     3 C4   C2   H12
CONECT      C2     3 C3   C1   H13
CONECT      C25    3 C6   C1   H14
CONECT      C1     3 C2   C25  C
CONECT      C      4 C1   H15  H16  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  C11  C15
CONECT      C11    3 C12  C10  H19
CONECT      C10    3 C9   C11  H20
CONECT      C15    3 C12  C18  C16
CONECT      C18    3 C15  N3   H21
CONECT      N3     3 C18  C17  N2
CONECT      C17    4 N3   H22  H23  H24
CONECT      N2     2 N3   C16
CONECT      C16    3 C15  N2   H25
CONECT      H1     1 O
CONECT      H2     1 C19
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C25
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C13
CONECT      H19    1 C11
CONECT      H20    1 C10
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C16
END   
HET    A7A             57
HETNAM     A7A (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyra
HETNAM   2 A7A zol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
FORMUL      A7A    C26 H25 N5 O1

RESIDUE   A7B     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O12
CONECT      N10    3 C3   C9  HN10
CONECT      O11    2 C4   C14
CONECT      O12    1 C9
CONECT      C13    4 C7   H13 H13A H13B
CONECT      C14    4 O11  H14 H14A H14B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    A7B             25
HETNAM     A7B 8-methoxy-4-methylquinolin-2(1H)-one
FORMUL      A7B    C11 H11 N1 O2

RESIDUE   A7C     55
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  C3'  O2'  H3
CONECT      C21    3 C22  C7   N25
CONECT      C22    3 C21  N23  H4
CONECT      C26    3 C27  C31  N23
CONECT      C27    3 C26  C28  H5
CONECT      C28    3 C27  C29  H6
CONECT      C29    3 C28  C30  BR3
CONECT      C3'    4 C2'  C4'  O3'  H7
CONECT      C30    3 C29  C31  H8
CONECT      C31    3 C26  C30  H9
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C5     3 C4   C6   C7
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      C6     3 C5   N1   N6
CONECT      C7     3 C21  C5   N8
CONECT      N1     2 C2   C6
CONECT      N23    3 C22  C26  N24
CONECT      N24    2 N23  N25
CONECT      N25    2 C21  N24
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H13  H14
CONECT      N8     2 C7   N9
CONECT      N9     3 C1'  C4   N8
CONECT      O2'    2 C2'  H15
CONECT      O3'    2 C3'  H16
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    2 P    H17
CONECT      OP2    2 P    H18
CONECT      BR3    1 C29
CONECT      H1     1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C2'
CONECT      H4     1 C22
CONECT      H5     1 C27
CONECT      H6     1 C28
CONECT      H7     1 C3'
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 N6
CONECT      H14    1 N6
CONECT      H15    1 O2'
CONECT      H16    1 O3'
xxCONECT      H17    1 OP1
xxCONECT      H18    1 OP2
CONECT      OP3    2 P    H20
CONECT      H19    1 P
xxCONECT      H20    1 OP3
END   
HET    A7C             55
HETNAM     A7C 3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(tri
HETNAM   2 A7C hydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-
HETNAM   3 A7C pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      A7C    C18 H20 Br1 N8 O7 P1

RESIDUE   A7D     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAX
CONECT      OAB    2 CAH HOAB
CONECT      OAC    2 CAT HOAC
CONECT      OAD    2 CAU HOAD
CONECT      OAE    2 CAV HOAE
CONECT      CAH    4 OAB  CAT  HAH HAHA
CONECT      CAI    4 CAJ  SAP  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      CAK    4 SAP  CAW  HAK HAKA
CONECT      OAO    2 CAW  CAX
CONECT      SAP    2 CAI  CAK
CONECT      CAT    4 OAC  CAH  CAJ  HAT
CONECT      CAU    4 OAD  CAV  CAW  HAU
CONECT      CAV    4 OAE  CAU  CAX  HAV
CONECT      CAW    4 CAK  OAO  CAU  HAW
CONECT      CAX    4 N9   OAO  CAV  HAX
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    A7D             46
HETNAM     A7D 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
FORMUL      A7D    C14 H21 N5 O5 S1

RESIDUE   A7E     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H6
CONECT      N9     3 C1'  N8   C4
CONECT      N8     2 N9   C7
CONECT      C7     3 N8   C24  C5
CONECT      C24    2 C7   C25
CONECT      C25    2 C24  H7
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H8   H9
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H10
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H11
CONECT      O2'    2 C2'  H12
CONECT      C3'    4 C4'  C2'  O3'  H13
CONECT      O3'    2 C3'  H14
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C1'
CONECT      H7     1 C25
CONECT      H8     1 N6
CONECT      H9     1 N6
CONECT      H10    1 C2
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    A7E             39
HETSYN     A7E 8-aza-7-deaza-7-ethynyl Adenosine
HETNAM     A7E 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyr
HETNAM   2 A7E azolo[3,4-d]pyrimidin-4-amine
FORMUL      A7E    C12 H14 N5 O7 P1

RESIDUE   A7G     58
CONECT      F2     1 C16
CONECT      C16    4 F2   F1   O    H1
CONECT      F1     1 C16
CONECT      O      2 C16  C15
CONECT      C15    3 O    C14  C10
CONECT      C14    3 C15  C13  H2
CONECT      C13    3 C14  C12  H3
CONECT      C12    3 C13  C11  H4
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C15  C11  C9
CONECT      C9     4 C10  N2   H6   H7
CONECT      N2     3 C9   C2   C8
CONECT      C2     3 N2   C1   N1
CONECT      C1     4 C2   H8   H9   H10
CONECT      C8     3 N2   C3   C7
CONECT      C3     3 C8   N1   C4
CONECT      N1     2 C2   C3
CONECT      C7     3 C8   C6   H11
CONECT      C6     3 C7   C5   C17
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C3   C5   H13
CONECT      C17    3 C6   C21  C18
CONECT      C21    3 C17  N3   H14
CONECT      N3     2 C21  C20
CONECT      C20    3 N3   C19  N4
CONECT      C19    3 C20  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      N4     3 C20  C25  C22
CONECT      C25    4 N4   C24  H17  H18
CONECT      C24    4 C25  N5   H19  H20
CONECT      N5     3 C24  C23  H21
CONECT      C23    4 N5   C22  H23  H24
CONECT      C22    4 N4   C23  H25  H26
CONECT      H1     1 C16
CONECT      H2     1 C14
CONECT      H3     1 C13
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C7
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C21
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N5
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C22
CONECT      H26    1 C22
END   
HET    A7G             58
HETNAM     A7G 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(pi
HETNAM   2 A7G perazin-1-yl)pyridin-3-yl]-1H-benzimidazole
FORMUL      A7G    C25 H25 F2 N5 O1

RESIDUE   A7H     24
CONECT      C10    4 C9   H1   H2   H3
CONECT      C9     3 C10  S1   N1
CONECT      C8     3 C7   C3   H4
CONECT      C7     3 C8   C6   S1
CONECT      C4     3 C5   C3   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C7   C5   N1
CONECT      C3     3 C8   C4   O1
CONECT      C2     4 C1   O1   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      O1     2 C3   C2
CONECT      S1     2 C9   C7
CONECT      N1     2 C9   C6
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
END   
HET    A7H             24
HETNAM     A7H 6-ethoxy-2-methyl-1,3-benzothiazole
FORMUL      A7H    C10 H11 N1 O1 S1

RESIDUE   A7I     48
CONECT      C15    4 C16  C14 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C20  C18
CONECT      C20    4 N17  C22  C21  H20
CONECT      C22    4 C20 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C14 H191 H192
CONECT      C14    4 C15  C19  N13  H14
CONECT      N13    3 C14  S12  H13
CONECT      S12    4 N13  O23  O24  C10
CONECT      O23    1 S12
CONECT      O24    1 S12
CONECT      C10    4 S12  C9  H101 H102
CONECT      C9     4 C10  N8  H91C H92C
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   O25  C3
CONECT      O25    1 C7
CONECT      C3     3 C7   C2   S4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   CL6  S4
CONECT      CL6    1 C5
CONECT      S4     2 C3   C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 N13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 N8
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    A7I             48
HETNAM     A7I 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-P
HETNAM   2 A7I IPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE
FORMUL      A7I    C15 H24 Cl1 N3 O3 S2

RESIDUE   A7K     37
CONECT      C12    4 C11  N2   H1   H2
CONECT      C13    4 C10  O1   H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    4 C13  C11  C9   H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     4 C9   N2   H10  H11
CONECT      C7     4 C5   N1   H12  H13
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C5   C1   H14
CONECT      C3     3 C4   C2   H15
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C6   C2   H17
CONECT      N1     4 C7   H18  H19  H20
CONECT      N2     3 C12  C8   C4
CONECT      O1     2 C13  H21
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 N1
CONECT      H19    1 N1
CONECT      H20    1 N1
CONECT      H21    1 O1
END   
HET    A7K             37
HETNAM     A7K [2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazaniu
HETNAM   2 A7K m
FORMUL      A7K    C13 H21 N2 O1 1+

RESIDUE   A7L     29
CONECT      C1     3 C2   C    O1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   O
CONECT      C5     3 C4   C    H2
CONECT      C6     3 C3   N    H4
CONECT      C7     3 N1   N2   S
CONECT      C9     4 C8   H9   H10  H11
CONECT      N      2 C6   N1
CONECT      C      3 C1   C5   H
CONECT      O      2 C4   H3
CONECT      C8     4 C9   N2   H7   H8
CONECT      N1     3 C7   N    H5
CONECT      N2     3 C7   C8   H6
CONECT      O1     2 C1   H12
CONECT      S      1 C7
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H4     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H      1 C
CONECT      H3     1 O
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H12    1 O1
END   
HET    A7L             29
HETSYN     A7L 1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-eth
HETSYN   2 A7L yl-thiourea
HETNAM     A7L N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
FORMUL      A7L    C10 H13 N3 O2 S

RESIDUE   A7M     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C1   N10  H4   H5
CONECT      C9     4 C6   H6   H7   H8
CONECT      N10    3 C7   C14  C11
CONECT      C12    3 C17  C11  N13
CONECT      C17    3 C12  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C11  H12
CONECT      O16    2 C15  H13
CONECT      C15    4 O16  C14  H14  H15
CONECT      C14    3 N10  C15  N13
CONECT      C11    3 N10  C12  C20
CONECT      N13    2 C12  C14
CONECT      C21    4 C3   H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
END   
HET    A7M             38
HETNAM     A7M {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}me
HETNAM   2 A7M thanol
FORMUL      A7M    C17 H18 N2 O1

RESIDUE   A7N     27
CONECT      C10    4 C9   H1   H2   H3
CONECT      C9     4 C10  C6   N1   H4
CONECT      C8     3 C7   C3   H5
CONECT      C7     3 C8   C6   H6
CONECT      C4     3 C5   C3   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C9   C7   C5
CONECT      C3     3 C8   C4   O1
CONECT      C2     4 C1   O1   H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      O1     2 C3   C2
CONECT      N1     3 C9   H14  H15
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 N1
CONECT      H15    1 N1
END   
HET    A7N             27
HETNAM     A7N (1~{R})-1-(4-ethoxyphenyl)ethanamine
FORMUL      A7N    C10 H15 N1 O1

RESIDUE   A7O     72
CONECT      C1     3 C2   C5   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N22  H2
CONECT      C4     3 C5   C7   N22
CONECT      C5     3 C1   C4   H3
CONECT      C6     4 C1   O23  H4   H5
CONECT      C7     3 C4   O9   N8
CONECT      C10    4 C11  N8   H6   H7
CONECT      C11    4 C10  C12  C13  H8
CONECT      C12    4 C11  N8   H9   H10
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      O9     1 C7
CONECT      N22    2 C3   C4
CONECT      O23    2 C6   C32
CONECT      C32    4 O23  C33  H13  H14
CONECT      C33    4 C32  O36  C34  H15
CONECT      O36    2 C33  H16
CONECT      C34    4 C33  O35  H17  H18
CONECT      O35    2 C34  H19
CONECT      N8     3 C7   C10  C12
CONECT      C18    3 C13  C17  H20
CONECT      C17    3 C18  O19  C16
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  H21  H22  H23
CONECT      C16    3 C15  C17  O21
CONECT      O21    2 C16  C24
CONECT      C24    4 O21  C25  H24  H25
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H26
CONECT      C29    3 C30  C28  H27
CONECT      C28    3 C29  C27  C31
CONECT      C27    3 C28  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C31    4 C28  C38  C37  H30
CONECT      C38    4 C31  C37  H31  H32
CONECT      C37    4 C31  C38  H33  H34
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 O36
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 O35
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C30
CONECT      H27    1 C29
CONECT      H28    1 C27
CONECT      H29    1 C26
CONECT      H30    1 C31
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    A7O             72
HETNAM     A7O (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}az
HETNAM   2 A7O etidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyrid
HETNAM   3 A7O in-2-yl)methanone
FORMUL      A7O    C30 H34 N2 O6

RESIDUE   A7Q     26
CONECT      C11    3 C1   N    H1
CONECT      C10    3 C9   C5   H2
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C4     3 C3   N    O1
CONECT      C5     3 C10  C6   O1
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C11  C2   C
CONECT      O      2 C    H9
CONECT      C      4 C1   O    H10  H11
CONECT      N      2 C11  C4
CONECT      O1     2 C4   C5
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 O
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    A7Q             26
HETNAM     A7Q (6-phenoxypyridin-3-yl)methanol
FORMUL      A7Q    C12 H11 N1 O2

RESIDUE   A7R     70
CONECT      C01    4 C02  C03  O03  H1
CONECT      C02    4 C01  C04  O04  H2
CONECT      C03    4 C01  C09  O01  H3
CONECT      C04    4 C02  N03  O01  H4
CONECT      C05    4 C06  C07  O05  H5
CONECT      C06    4 C05  C08  O06  H6
CONECT      C07    4 C05  C10  O02  H7
CONECT      C08    4 C06  N01  O02  H8
CONECT      C09    4 C03  O07  H9   H10
CONECT      C10    4 C07  O08  H11  H12
CONECT      C11    3 C13  N01  H13
CONECT      C12    3 C14  N01  H14
CONECT      C13    3 C11  C15  C16
CONECT      C14    3 C12  C15  H15
CONECT      C15    3 C13  C14  H16
CONECT      C16    3 C13  N02  O14
CONECT      C17    3 C19  N03  H17
CONECT      C18    3 N03  N05  O15
CONECT      C19    3 C17  C20  H18
CONECT      C20    3 C19  N04  N05
CONECT      N01    3 C08  C11  C12
CONECT      N02    3 C16  H19  H20
CONECT      N03    3 C04  C17  C18
CONECT      N04    3 C20  H21  H22
CONECT      N05    2 C18  C20
CONECT      O01    2 C03  C04
CONECT      O02    2 C07  C08
CONECT      O03    2 C01  H23
CONECT      O04    2 C02  H24
CONECT      O05    2 C05  H25
CONECT      O06    2 C06  H26
CONECT      O07    2 C09  P01
CONECT      O08    2 C10  P02
CONECT      O09    2 P01  P02
CONECT      O10    1 P01
CONECT      O11    2 P01  H27
CONECT      O12    1 P02
CONECT      O13    2 P02  H28
CONECT      O14    1 C16
CONECT      O15    1 C18
CONECT      P01    4 O07  O09  O10  O11
CONECT      P02    4 O08  O09  O12  O13
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 N02
CONECT      H20    1 N02
CONECT      H21    1 N04
CONECT      H22    1 N04
CONECT      H23    1 O03
CONECT      H24    1 O04
CONECT      H25    1 O05
CONECT      H26    1 O06
xxCONECT      H27    1 O11
xxCONECT      H28    1 O13
END   
HET    A7R             70
HETNAM     A7R [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3
HETNAM   2 A7R ,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl
HETNAM   3 A7R ] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-
HETNAM   4 A7R 1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phos
HETNAM   5 A7R phate
FORMUL      A7R    C20 H28 N5 O15 P2 1+

RESIDUE   A7S     50
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C1   C7   H2
CONECT      C4     4 C1   S    H3   H4
CONECT      C5     3 C2   C6   F1
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C3   C6   H5
CONECT      C8     4 C9   C20  H6   H7
CONECT      C9     4 C8   N1   H8   H9
CONECT      C10    3 C11  C12  N2
CONECT      C11    3 C10  C16  H10
CONECT      C12    3 C10  C13  H11
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  N1
CONECT      C15    4 C13  C18  H12  H13
CONECT      C16    3 C11  C14  H14
CONECT      C17    4 C6   H15  H16  H17
CONECT      C18    4 C15  C19  H18  H19
CONECT      C19    3 C18  N1   O2
CONECT      C20    4 C8   H20  H21  H22
CONECT      F1     1 C5
CONECT      N1     3 C9   C14  C19
CONECT      N2     3 C10  S    H23
CONECT      O1     1 S
CONECT      O2     1 C19
CONECT      O3     1 S
CONECT      S      4 C4   N2   O1   O3
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N2
END   
HET    A7S             50
HETSYN     A7S AMF1beta
HETNAM     A7S 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-t
HETNAM   2 A7S etrahydroquinolin-6-yl)methanesulfonamide
FORMUL      A7S    C20 H23 F1 N2 O3 S1

RESIDUE   A7T     82
CONECT      O26    1 C23
CONECT      C23    3 O26  N27  C21
CONECT      N27    3 C23  C32  C31
CONECT      C32    4 N27  C36  H32 H32A
CONECT      C36    3 C32  C38  C37
CONECT      C38    3 C36  C41  H38
CONECT      C41    3 C38  C42  H41
CONECT      C42    3 C41  C39  H42
CONECT      C39    3 C42  C43  C37
CONECT      C43    4 C39  H43 H43A H43B
CONECT      C37    3 C36  C39  C40
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C31    4 N27  C35  C34  H31
CONECT      C35    4 C31  C34  H35 H35A
CONECT      C34    4 C31  C35  H34 H34A
CONECT      C21    3 C23  C24  C20
CONECT      C24    4 C21  N28  C29  H24
CONECT      N28    3 C24  C25 HN28
CONECT      C29    4 C24  N33  H29 H29A
CONECT      N33    3 C29  C30 HN33
CONECT      C30    4 N33  C25  H30 H30A
CONECT      C25    4 N28  C30  C22  H25
CONECT      C22    4 C25  C20  H22 H22A
CONECT      C20    3 C21  C22  C19
CONECT      C19    3 C20  C17  C18
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C17  C14  H15
CONECT      C18    3 C19  C16  H18
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C15  C16  O13
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C8   H12 H12A
CONECT      C8     4 C12  O5   H8   H8A
CONECT      O5     2 C8   C3
CONECT      C3     3 O5   C6   C2
CONECT      C6     3 C3   CL9  C10
CONECT      CL9    1 C6
CONECT      C10    3 C6   C7   H10
CONECT      C7     3 C10  C11  C4
CONECT      C11    4 C7   H11 H11A H11B
CONECT      C4     3 C7   C2   H4
CONECT      C2     3 C3   C4   CL1
CONECT      CL1    1 C2
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H24    1 C24
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN33    1 N33
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H4     1 C4
END   
HET    A7T             82
HETNAM     A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphe
HETNAM   2 A7T noxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabic
HETNAM   3 A7T yclo[3.3.1]non-6-ene-6-carboxamide
FORMUL      A7T    C35 H39 Cl2 N3 O3

RESIDUE   A7V     85
CONECT      P01    4 O01  O02  O04  O1
CONECT      C01    4 N01  C06  H1   H2
CONECT      N01    3 C01  C02  H3
CONECT      O01    2 P01  C05
CONECT      C02    3 N01  C03  O06
CONECT      N02    3 C07  C10  H4
CONECT      O02    2 P01  H5
CONECT      C03    4 C02  C04  O05  H6
CONECT      N03    3 C11  C12  H7
CONECT      C04    4 C03  C05  C08  C09
CONECT      O04    2 P01  H8
CONECT      C05    4 O01  C04  H9   H10
CONECT      O05    2 C03  H11
CONECT      C06    4 C01  C07  H12  H13
CONECT      O06    1 C02
CONECT      C07    3 N02  C06  O07
CONECT      O07    1 C07
CONECT      C08    4 C04  H14  H15  H16
CONECT      O08    1 C12
CONECT      C09    4 C04  H17  H18  H19
CONECT      C10    4 N02  C11  H20  H21
CONECT      C11    4 N03  C10  H22  H23
CONECT      C12    3 N03  O08  C13
CONECT      C13    3 C12  C14  H24
CONECT      C14    3 C13  C15  CL1
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  C20  H36  H37
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  H48  H49  H50
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 N01
CONECT      H4     1 N02
CONECT      H5     1 O02
CONECT      H6     1 C03
CONECT      H7     1 N03
CONECT      H8     1 O04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 O05
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C13
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      O1     1 P01
CONECT      CL1    1 C14
END   
HET    A7V             85
HETNAM     A7V N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)
HETNAM   2 A7V -2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-
HETNAM   3 A7V alaninamide
FORMUL      A7V    C25 H47 Cl N3 O8 P

RESIDUE   A7W     20
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C6   C9   H4
CONECT      C5     3 C9   N10  H5
CONECT      C6     3 C2   C4   C7
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 C3   C7   N11
CONECT      C9     3 C4   C5   O12
CONECT      N10    2 C5   C7
CONECT      N11    3 C8  H111 H112
CONECT      O12    2 C9   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 O12
END   
HET    A7W             20
HETNAM     A7W 8-AMINO-3-QUINOLINOL
FORMUL      A7W    C9 H8 N2 O1

RESIDUE   A7X     36
CONECT      C10    3 C16  C11  C9
CONECT      C12    3 C13  C11  H1
CONECT      C15    3 C16  C13  H2
CONECT      C16    3 C10  C15  H3
CONECT      C14    3 C13  O1   O2
CONECT      C13    3 C12  C15  C14
CONECT      N      3 C    C1   C4
CONECT      C      3 N    O    C2
CONECT      O      1 C
CONECT      C1     4 N    H4   H5   H6
CONECT      C11    3 C10  C12  H7
CONECT      C2     3 C    C3   C9
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 N    C3   C5
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   N1
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C3   C7   H10
CONECT      C9     3 C10  C2   H11
CONECT      N1     3 C6   H12  H13
CONECT      O1     1 C14
CONECT      O2     2 C14  H14
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C11
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 O2
END   
HET    A7X             36
HETSYN     A7X (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)
HETSYN   2 A7X benzoic acid
HETNAM     A7X 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylide
HETNAM   2 A7X ne)methyl]benzoic acid
FORMUL      A7X    C17 H14 N2 O3

RESIDUE   A7Y     63
CONECT      C2     3 C3   C10  CL1
CONECT      C3     3 C2   C5   H1
CONECT      C41    3 C42  C49  C38
CONECT      C42    3 C41  C44  H2
CONECT      C44    3 C42  C45  O51
CONECT      C45    3 C44  C47  H3
CONECT      C47    3 C45  C49  H4
CONECT      C49    3 C41  C47  H5
CONECT      C52    4 O51  H6   H7   H8
CONECT      C56    3 C58  C36  H9
CONECT      C58    3 C56  C60  H10
CONECT      C60    3 C58  C62  H11
CONECT      C12    4 C7   N15  H12  H13
CONECT      C16    4 C19  N15  H14  H15
CONECT      C19    4 C16  C21  N27  H16
CONECT      C21    4 C19  C24  H17  H18
CONECT      C24    4 C21  N15  H19  H20
CONECT      C28    4 N27  H21  H22  H23
CONECT      C10    3 C2   C8   H24
CONECT      C32    3 C34  N27  O33
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  C62
CONECT      C36    3 C56  C35  N37
CONECT      C38    3 C41  C39  N37
CONECT      C39    3 C34  C38  H25
CONECT      C5     3 C3   C7   H26
CONECT      C62    3 C60  C35  H27
CONECT      C7     3 C12  C5   C8
CONECT      C8     3 C10  C7   H28
CONECT      N15    3 C12  C16  C24
CONECT      N27    3 C19  C28  C32
CONECT      N37    2 C36  C38
CONECT      O33    1 C32
CONECT      O51    2 C44  C52
CONECT      CL1    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C42
CONECT      H3     1 C45
CONECT      H4     1 C47
CONECT      H5     1 C49
CONECT      H6     1 C52
CONECT      H7     1 C52
CONECT      H8     1 C52
CONECT      H9     1 C56
CONECT      H10    1 C58
CONECT      H11    1 C60
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C10
CONECT      H25    1 C39
CONECT      H26    1 C5
CONECT      H27    1 C62
CONECT      H28    1 C8
END   
HET    A7Y             63
HETNAM     A7Y N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3
HETNAM   2 A7Y -methoxyphenyl)-N-methylquinoline-4-carboxamide
FORMUL      A7Y    C29 H28 Cl1 N3 O2

RESIDUE   A7Z     42
CONECT      S      4 O2   O3   O1   F1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O1     2 S    C16
CONECT      C16    3 O1   C15  C23
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C23    3 C16  C24  H5
CONECT      C24    3 C23  C13  H6
CONECT      C13    3 C14  C24  C8
CONECT      C8     3 C13  NZ   C7
CONECT      NZ     3 C8   C9   C12
CONECT      C9     4 NZ   C10  H7   H8
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  H9
CONECT      C12    3 NZ   N1   H10
CONECT      N1     2 C12  C7
CONECT      C7     3 C8   N1   C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C1   H14
CONECT      C1     3 C2   C6   OZ
CONECT      OZ     2 C1   CZ
CONECT      CZ     4 OZ   H15  H16  H17
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C23
CONECT      H6     1 C24
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 CZ
CONECT      H16    1 CZ
CONECT      H17    1 CZ
CONECT      F1     1 S
END   
HET    A7Z             42
HETNAM     A7Z 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5
HETNAM   2 A7Z -yl]phenyl sulfurofluoridate
FORMUL      A7Z    C19 H15 F1 N2 O4 S1

RESIDUE   A80     51
CONECT      C1     4 C2   C10  C20  C21
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   C22  C23
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O24
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  O25  O26
CONECT      C20    4 C1  H201 H202 H203
CONECT      C21    4 C1  H211 H212 H213
CONECT      C22    4 C4  H221 H222 H223
CONECT      C23    4 C4  H231 H232 H233
CONECT      O24    1 C12
CONECT      O25    2 C19  H25
CONECT      O26    1 C19
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 O25
END   
HET    A80             51
HETNAM     A80 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-
HETNAM   2 A80 yl)carbamoyl]benzoic acid
FORMUL      A80    C22 H25 N1 O3

RESIDUE   A81     37
CONECT      C10    3 C09  N11  H1
CONECT      C20    3 C21  C05  C25
CONECT      C21    3 C20  N22  H2
CONECT      O01    1 N02
CONECT      N02    3 O01  O03  C04
CONECT      O03    1 N02
CONECT      C04    3 N02  C05  C08
CONECT      C05    3 C20  C04  N06
CONECT      N06    3 C05  N07  H3
CONECT      N07    2 N06  C08
CONECT      C08    3 C04  N07  C09
CONECT      C09    3 C10  C08  C14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C18
CONECT      N13    3 C12  C14  N15
CONECT      C14    3 C09  N13  H4
CONECT      N15    3 N13  C16  H5
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C12  C16  BR2
CONECT      BR2    1 C18
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  C29
CONECT      N24    3 C23  C25  N26
CONECT      C25    3 C20  N24  H7
CONECT      N26    3 N24  C27  H8
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C23  C27  BR
CONECT      BR     1 C29
CONECT      H1     1 C10
CONECT      H2     1 C21
CONECT      H3     1 N06
CONECT      H4     1 C14
CONECT      H5     1 N15
CONECT      H7     1 C25
CONECT      H8     1 N26
END   
HET    A81             37
HETNAM     A81 6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[
HETNAM   2 A81 1,5-a]pyrimidin-2(1H)-one)
FORMUL      A81    C15 H7 Br2 N9 O4

RESIDUE   A82     54
CONECT      C1     3 C2   C17  C20
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   N5   C16
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C6   C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 N10  C14 H151 H152
CONECT      C16    3 C4   C17  C18
CONECT      C17    3 C1   C16  H17
CONECT      C18    4 C16  C19  N21  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C1  H201 H202 H203
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  C24  C26
CONECT      C23    3 C24  C25  H23
CONECT      C24    3 C22  C23  C28
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C25  C26  H27
CONECT      C28    3 C24  O29  O30
CONECT      O29    2 C28  H29
CONECT      O30    1 C28
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 N21
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 O29
END   
HET    A82             54
HETNAM     A82 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-p
HETNAM   2 A82 yrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
FORMUL      A82    C22 H24 N4 O4

RESIDUE   A83     99
CONECT      C      3 O    N    C25
CONECT      O      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     4 N    C2   H11 H12A
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   N1   H3
CONECT      N1     3 C3   N2   C4
CONECT      N2     2 N1   N3
CONECT      N3     2 C2   N2
CONECT      C4     4 N1   C5   C18  H4
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   N4   H61  H62
CONECT      N4     3 C6   C7   S
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      S      4 N4   O1   O2   C11
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C11    3 S    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O3     2 C14  C17
CONECT      C17    4 O3  H171 H172 H173
CONECT      C18    4 C4   C19 H181 H182
CONECT      O4     2 C5   HO4
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C    C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 C28  N5  H311 H312
CONECT      N5     3 C31  C45  HN5
CONECT      C45    3 N5   O46  O47
CONECT      O46    1 C45
CONECT      O47    2 C45  C48
CONECT      C48    4 O47  C49  C50  C51
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      C51    4 C48 H511 H512 H513
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO4    1 O4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN5    1 N5
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    A83             99
HETNAM     A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBU
HETNAM   2 A83 TYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TR
HETNAM   3 A83 IAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
FORMUL      A83    C37 H48 N6 O7 S1

RESIDUE   A84     55
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      N14    3 C9   S15  H14
CONECT      S15    4 N14  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C23
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      F24    1 C21
CONECT      C25    3 C19  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 O13
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    A84             55
HETNAM     A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHEN
HETNAM   2 A84 YL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARB
HETNAM   3 A84 OXYLIC ACID
FORMUL      A84    C22 H25 F1 N2 O4 S1

RESIDUE   A85    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  F1   F2   C49
CONECT      F1     1 C46
CONECT      F2     1 C46
CONECT      C49    4 C46  O47  O48  C51
CONECT      O47    2 C49  H68
CONECT      O48    2 C49  H69
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 O47
CONECT      H69    1 O48
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A85            116
HETNAM     A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3
HETNAM   2 A85 -METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PH
HETNAM   3 A85 ENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-
HETNAM   4 A85 UREIDO)-BUTYRAMIDE
FORMUL      A85    C44 H56 F2 N8 O6

RESIDUE   A86    106
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C13
CONECT      C1     3 C    C2   C24
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H5   H6   H7
CONECT      C13    3 O    C11  C14
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C14  C16  C20  O1
CONECT      C16    4 C15  C17  C22  C23
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  C19  O2   H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C2     3 C1   C3   H15
CONECT      C20    4 C15  C19  C21  O1
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C16  H19  H20  H21
CONECT      C23    4 C16  H22  H23  H24
CONECT      C24    3 C1   C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  H27
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  H28  H29  H30
CONECT      C29    3 C27  C30  H31
CONECT      C3     3 C2   C4   H32
CONECT      C30    2 C29  C31
CONECT      C31    3 C30  C32  C36
CONECT      C32    4 C31  C33  C40  C41
CONECT      C33    4 C32  C34  H33  H34
CONECT      C34    4 C33  C35  O4   H35
CONECT      C35    4 C34  C36  H36  H37
CONECT      C36    4 C31  C35  C37  O3
CONECT      C37    4 C36  H38  H39  H40
CONECT      C38    3 C39  O4   O5
CONECT      C39    4 C38  H41  H42  H43
CONECT      C4     3 C3   C5   H44
CONECT      C40    4 C32  H45  H46  H47
CONECT      C41    4 C32  H48  H49  H50
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   H52  H53  H54
CONECT      C8     3 C6   C9   H55
CONECT      C9     3 C10  C8   H56
CONECT      O1     2 C15  C20
CONECT      O2     2 C18  H57
CONECT      O3     2 C36  H58
CONECT      O4     2 C34  C38
CONECT      O5     1 C38
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C3
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C4
CONECT      H45    1 C40
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H48    1 C41
CONECT      H49    1 C41
CONECT      H50    1 C41
CONECT      H51    1 C5
CONECT      H52    1 C7
CONECT      H53    1 C7
CONECT      H54    1 C7
CONECT      H55    1 C8
CONECT      H56    1 C9
CONECT      H57    1 O2
CONECT      H58    1 O3
END   
HET    A86            106
HETSYN     A86 Fucoxanthin
HETNAM     A86 (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-d
HETNAM   2 A86 idehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-ca
HETNAM   3 A86 roten-3'- yl acetate
FORMUL      A86    C42 H58 O6

RESIDUE   A87     62
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  N05  H8   H9
CONECT      C06    4 C07  N05  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C07  C09  C14  H14
CONECT      C09    4 C08  C10  H15  H16
CONECT      C10    4 C09  C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C08  C13  H25  H26
CONECT      C15    4 C16  N05  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  H31
CONECT      C20    3 C21  C26  N19
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C23  H32
CONECT      C23    3 C22  C24  H33
CONECT      C24    3 C23  C26  O25
CONECT      C26    3 C20  C24  H34
CONECT      N05    3 C04  C06  C15
CONECT      N19    3 C18  C20  H36
CONECT      O25    2 C24  H37
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C18
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C26
CONECT      H36    1 N19
CONECT      H37    1 O25
END   
HET    A87             62
HETNAM     A87 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol
HETNAM   2 A87 -6-ol
FORMUL      A87    C23 H36 N2 O1

RESIDUE   A88     80
CONECT      N1     3 N2   C7   C8
CONECT      N2     3 N1   C3   C32
CONECT      C3     3 N2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   C22
CONECT      C5     4 N4   C6   C15  H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 N1   C6   H71  H72
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 N4   C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    2 C26  HO9
CONECT      O30    2 C25  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      C32    4 N2   C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O39
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C33  C37  H38
CONECT      O39    2 C36  HO3
CONECT      O40    2 C37  C41
CONECT      C41    4 O40 H411 H412 H413
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO9    1 O29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      HO3    1 O39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    A88             80
HETSYN     A88 A-98881
HETNAM     A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZY
HETNAM   2 A88 L-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
FORMUL      A88    C34 H37 N3 O6

RESIDUE   A89     77
CONECT      C23    3 C24  O7   N1
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  BR
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C24  C28  H26
CONECT      C30    4 C26  H27  H28  H29
CONECT      O7     1 C23
CONECT      BR     1 C27
CONECT      N1     3 C23  C9   H1
CONECT      C9     4 N1   C10  C8   H12
CONECT      C10    3 C9   O4   N2
CONECT      O4     1 C10
CONECT      C8     4 C9   C5   H10  H11
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H8
CONECT      C4     3 C5   C3   H7
CONECT      C7     3 C6   C2   H9
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   F1   F2   P1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   O2   O1   O3
CONECT      O2     1 P1
CONECT      O1     2 P1   H30
CONECT      O3     2 P1   H31
CONECT      N2     3 C10  C11  H2
CONECT      N4     3 C15  C16  H5
CONECT      C11    4 N2   C12  C13  H13
CONECT      C12    3 C11  O5   N3
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      C16    3 N4   C17  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H23
CONECT      O5     1 C12
CONECT      O6     1 C16
CONECT      I      1 C21
CONECT      N3     3 C12  H3   H4
CONECT      H24    1 C25
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H1     1 N1
CONECT      H12    1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H8     1 C6
CONECT      H7     1 C4
CONECT      H9     1 C7
CONECT      H6     1 C3
xxCONECT      H30    1 O1
xxCONECT      H31    1 O3
CONECT      H2     1 N2
CONECT      H5     1 N4
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H3     1 N3
CONECT      H4     1 N3
END   
HET    A89             77
HETNAM     A89 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy
HETNAM   2 A89 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
FORMUL      A89    C30 H31 Br1 F2 I1 N4 O7 P1

RESIDUE   A8B     70
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25 HN11
CONECT      C14    4 C9   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C8   C16  H17 H17A
CONECT      C19    4 C20  C22  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C24  H21 H21A
CONECT      C22    4 C19  C29  H22 H22A
CONECT      C24    4 C21  C25  H24 H24A
CONECT      N24    3 C30  C35 HN24
CONECT      C25    4 N11  C24  H25 H25A
CONECT      C26    3 C27  N32  H26
CONECT      C27    3 C26  C35  H27
CONECT      C29    4 C22  C30  H29 H29A
CONECT      C30    4 N24  C29  H30 H30A
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 N24  C27  C34
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    A8B             70
HETSYN     A8B TACRINE(8)-4-AMINOQUINOLINE
HETNAM     A8B N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTA
HETNAM   2 A8B NE-1,8-DIAMINE
FORMUL      A8B    C30 H36 N4

RESIDUE   A8C     15
CONECT      C1     4 S    H1   H2   H3
CONECT      S      2 C1   C2
CONECT      C2     4 S    C3   H4   H7
CONECT      C3     4 C2   C    H5   H8
CONECT      C      3 C3   O1   O
CONECT      O1     1 C
CONECT      O      2 C    H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O
CONECT      H7     1 C2
CONECT      H8     1 C3
END   
HET    A8C             15
HETNAM     A8C 3-(methylsulfanyl)propanoic acid
FORMUL      A8C    C4 H8 O2 S1

RESIDUE   A8D     30
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      CAB    4 SAR  HAB HABA HABB
CONECT      OAC    1 CAM
CONECT      OAD    1 SAR
CONECT      OAE    1 SAR
CONECT      CAF    3 CAG  CAN  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAN  CAP  HAH
CONECT      CAI    3 CAO  CAP  HAI
CONECT      NAJ    3 CAM  SAR HNAJ
CONECT      NAK    3 CAO  CAQ HNAK
CONECT      OAL    2 CAA  CAN
CONECT      CAM    3 OAC  NAJ  CAO
CONECT      CAN    3 CAF  CAH  OAL
CONECT      CAO    3 CAI  NAK  CAM
CONECT      CAP    3 CAH  CAI  CAQ
CONECT      CAQ    3 CAG  NAK  CAP
CONECT      SAR    4 CAB  OAD  OAE  NAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAK    1 NAK
END   
HET    A8D             30
HETNAM     A8D 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
FORMUL      A8D    C11 H12 N2 O4 S1

RESIDUE   A8E     17
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      N      3 CA   HN   HNA
CONECT      OXT    2 C    HXT
CONECT      BR     1 CG
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 BR   CB   CD1
CONECT      CD1    3 CG   HD1 HD1A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
END   
HET    A8E             17
HETNAM     A8E (2S)-2-amino-4-bromopent-4-enoic acid
FORMUL      A8E    C5 H8 Br1 N1 O2

RESIDUE   A8F     46
CONECT      O21    1 C12
CONECT      C12    3 O21  C13  C9
CONECT      C13    4 C12  N14  H1   H2
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16  H4   H5
CONECT      C16    4 C15  C17  H6   H7
CONECT      C17    4 C16  C18  H8   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 N14  C18  H12  H13
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C23  N7
CONECT      C23    4 C11  H15  H16  H17
CONECT      C8     3 C9   C22  N7
CONECT      C22    4 C8   H18  H19  H20
CONECT      N7     3 C11  C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H21
CONECT      C3     3 C4   C2   H22
CONECT      C6     3 C5   C1   H23
CONECT      C1     3 C6   C2   H24
CONECT      C2     3 C3   C1   CL1
CONECT      CL1    1 C2
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C10
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C4
CONECT      H22    1 C3
CONECT      H23    1 C6
CONECT      H24    1 C1
END   
HET    A8F             46
HETNAM     A8F 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(p
HETNAM   2 A8F iperidin-1-yl)ethan-1-one
FORMUL      A8F    C19 H23 Cl1 N2 O1

RESIDUE   A8G     13
CONECT      C01    4 C02  C04  H1   H2
CONECT      C02    4 C01  O03  H3   H4
CONECT      C04    4 C01  C05  O03  H5
CONECT      C05    3 C04  O06  O07
CONECT      O03    2 C02  C04
CONECT      O06    1 C05
CONECT      O07    2 C05  H6
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 O07
END   
HET    A8G             13
HETNAM     A8G (2S)-oxetane-2-carboxylic acid
FORMUL      A8G    C4 H6 O3

RESIDUE   A8H     32
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C8   H2
CONECT      C11    3 C12  C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C13  C9   C4
CONECT      C7     4 C6   C2   C    H6
CONECT      C4     4 C8   C5   C3   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C3     4 C4   C2   H12  H13
CONECT      C2     4 C7   C3   C1   H14
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   C    H15
CONECT      C      3 C7   N    O
CONECT      O      1 C
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C7
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 N
END   
HET    A8H             32
HETNAM     A8H (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a
HETNAM   2 A8H }-hexahydroisoindole-1,3-dione
FORMUL      A8H    C14 H15 N1 O2

RESIDUE   A8I     27
CONECT      C15    3 C16  C13  H1
CONECT      C16    3 C15  C14  H2
CONECT      C17    3 C08  O02  O03
CONECT      C12    3 C14  C05  H3
CONECT      C10    3 C11  C08  H4
CONECT      C11    3 C10  C09  H5
CONECT      C13    3 C15  C05  H6
CONECT      C14    3 C16  C12  H7
CONECT      C04    3 C06  C07  C09
CONECT      C05    3 C12  C13  C06
CONECT      C06    3 C04  C05  O01
CONECT      C07    3 C04  C08  H8
CONECT      C08    3 C17  C10  C07
CONECT      C09    3 C11  C04  H9
CONECT      O01    1 C06
CONECT      O02    2 C17  H10
CONECT      O03    1 C17
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C12
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 O02
END   
HET    A8I             27
HETSYN     A8I 3-(phenylcarbonyl)benzoic acid; benzophenone-3-carboxyl
HETSYN   2 A8I ic acid; 3-carboxybenzophenone
HETNAM     A8I 3-benzoylbenzoic acid
FORMUL      A8I    C14 H10 O3

RESIDUE   A8K     25
CONECT      C11    3 C10  C    H1
CONECT      C10    3 C11  C3   H2
CONECT      C9     3 C8   C4   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   O1
CONECT      C4     3 C9   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C10  C2   S
CONECT      C2     3 C3   C1   H7
CONECT      C1     3 C2   C    H8
CONECT      O1     2 C7   H9
CONECT      S      2 C4   C3
CONECT      C      3 C11  C1   O
CONECT      O      2 C    H10
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 O1
CONECT      H10    1 O
END   
HET    A8K             25
HETNAM     A8K 4-(4-hydroxyphenyl)sulfanylphenol
FORMUL      A8K    C12 H10 O2 S1

RESIDUE   A8L     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H4
CONECT      C22    4 C8   H5   H6   H7
CONECT      C23    4 C11  H8   H9   H10
CONECT      C19    4 C18  N14  H11  H12
CONECT      C16    4 C17  C15  H13  H14
CONECT      C17    4 C16  C18  O20  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      C15    4 C16  N14  H18  H19
CONECT      C12    3 C9   C13  O21
CONECT      C11    3 C23  C10  N7
CONECT      C10    3 C11  C9   H20
CONECT      C8     3 C22  C9   N7
CONECT      C9     3 C12  C10  C8
CONECT      C13    4 C12  N14  H21  H22
CONECT      O21    1 C12
CONECT      N14    3 C19  C15  C13
CONECT      O20    2 C17  H24
CONECT      N7     3 C5   C11  C8
CONECT      CL1    1 C2
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C10
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H24    1 O20
END   
HET    A8L             47
HETNAM     A8L 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4
HETNAM   2 A8L -hydroxypiperidin-1-yl)ethan-1-one
FORMUL      A8L    C19 H23 Cl1 N2 O2

RESIDUE   A8M     50
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C4   H2   H2A
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   C5'
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N5   C2'  H1'
CONECT      N5     3 C1'  C11  C7
CONECT      C11    3 N5   N4   C12
CONECT      N4     2 C11  C10
CONECT      C10    3 N4   N3   H10
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N7   C12
CONECT      N7     3 C9   HN7 HN7A
CONECT      C12    3 C11  C9   N6
CONECT      N6     2 C12  C7
CONECT      C7     3 N5   N6   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    A8M             50
HETNAM     A8M 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladen
HETNAM   2 A8M osine
FORMUL      A8M    C15 H25 N7 O3

RESIDUE   A8N     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   N10  C16
CONECT      N10    3 C5   C9  H101
CONECT      N11    3 C7   C17  H11
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C9   C15 H161 H162
CONECT      C17    4 N11  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    4 C24 H251 H252 H253
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H253    1 N25
END   
HET    A8N             57
HETSYN     A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROAC
HETSYN   2 A8N RIDINIUM
HETNAM     A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
FORMUL      A8N    C21 H33 N3 2+

RESIDUE   A8O     48
CONECT      C13    4 C12  N15  H1   H2
CONECT      C12    3 C13  C9   O14
CONECT      C17    4 C16  C18  H3   H4
CONECT      C16    4 C17  N15  H5   H6
CONECT      C11    3 C10  C22  N7
CONECT      C10    3 C11  C9   H7
CONECT      C8     3 C9   C23  N7
CONECT      C22    4 C11  H8   H9   H10
CONECT      C5     3 C4   C6   H11
CONECT      C4     3 C5   C3   H12
CONECT      C19    4 C20  C18  H13  H14
CONECT      C20    4 C19  N15  H15  H16
CONECT      C9     3 C12  C10  C8
CONECT      C23    4 C8   H17  H18  H19
CONECT      C24    2 C6   N25
CONECT      O14    1 C12
CONECT      N15    3 C13  C16  C20
CONECT      C18    4 C17  C19  O21  H21
CONECT      O21    2 C18  H22
CONECT      N7     3 C11  C8   C3
CONECT      C3     3 C4   N7   C2
CONECT      C2     3 C3   C1   H23
CONECT      C1     3 C2   C6   H24
CONECT      C6     3 C5   C24  C1
CONECT      N25    1 C24
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C10
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H21    1 C18
CONECT      H22    1 O21
CONECT      H23    1 C2
CONECT      H24    1 C1
END   
HET    A8O             48
HETNAM     A8O 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-
HETNAM   2 A8O pyrrol-1-yl}benzonitrile
FORMUL      A8O    C20 H23 N3 O2

RESIDUE   A8P     86
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N11  N18
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  N14  N44
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  N18
CONECT      N18    3 C10  C17  C19
CONECT      C19    4 N18  C20  O23  H19
CONECT      C20    4 C19  C21  O43  H20
CONECT      C21    4 C20  C22  O42  H21
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C19  C22
CONECT      C24    4 C22  O25  H24 H24A
CONECT      O25    2 C24  P26
CONECT      P26    4 O25  O27  O28  O29
CONECT      O27    2 P26 HO27
CONECT      O28    1 P26
CONECT      O29    2 P26  P30
CONECT      P30    4 O29  O31  O32  O33
CONECT      O31    2 P30 HO31
CONECT      O32    1 P30
CONECT      O33    2 P30  C34
CONECT      C34    4 O33  C35  H34 H34A
CONECT      C35    4 C34  C36  N39  H35
CONECT      C36    4 C35  C37  O41  H36
CONECT      C37    4 C36  C38  O40  H37
CONECT      C38    4 C37  N39  H38 H38A
CONECT      N39    4 C35  C38 H39A H39B
CONECT      O40    2 C37 HO40
CONECT      O41    2 C36 HO41
CONECT      O42    2 C21 HO42
CONECT      O43    2 C20 HO43
CONECT      N44    3 C13 HN44 HN4A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H81    1 C8
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
xxCONECT     HO27    1 O27
xxCONECT     HO31    1 O31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H39A    1 N39
CONECT     HO40    1 O40
CONECT     HO41    1 O41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
CONECT     HN44    1 N44
CONECT     HN4A    1 N44
CONECT      H9     1 N9
CONECT      H82    1 C8
CONECT      H1B    1 C1
CONECT      H2A    1 C2
CONECT     H39B    1 N39
END   
HET    A8P             86
HETNAM     A8P 8-n-octylamino-adenosine diphosphate hydroxypyrrolidine
HETNAM   2 A8P diol
FORMUL      A8P    C23 H42 N7 O12 P2 1+

RESIDUE   A8Q     37
CONECT      C1     4 C2   C3   C    H1
CONECT      C7     3 C8   C6   H2
CONECT      C8     3 C7   C9   C3
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  N    H5   H6
CONECT      C2     4 C1   H7   H8   H9
CONECT      C3     3 C1   C8   C4
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C7   C5   H12
CONECT      CL     1 C15
CONECT      C15    3 C9   CL   C14
CONECT      C14    3 C12  C15  H13
CONECT      N      4 C13  H14  H15  H16
CONECT      C      4 C1   H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C14
CONECT      H14    1 N
CONECT      H15    1 N
CONECT      H16    1 N
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
END   
HET    A8Q             37
HETNAM     A8Q [3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazaniu
HETNAM   2 A8Q m
FORMUL      A8Q    C16 H19 Cl1 N1 1+

RESIDUE   A8R     77
CONECT      C10    4 C09  H1   H2   H3
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  O19
CONECT      C20    4 C21  C39  O19  H5
CONECT      C21    3 C20  O22  O23
CONECT      C24    3 C01  N26  O25
CONECT      C28    3 C27  C29  C33
CONECT      C01    3 C24  C02  C06
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H8
CONECT      C08    3 C09  C11  N07
CONECT      C09    3 C10  C05  C08
CONECT      C11    4 C08  H9   H10  H11
CONECT      C12    4 C13  N07  H12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17 CL40
CONECT      C18    3 C13  C17  H15
CONECT      C27    4 C28  C34  N26  H16
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  C35
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C28  C32  H20
CONECT      C34    4 C27  H21  H22  H23
CONECT      C35    4 C31  C36  C37  C38
CONECT      C36    4 C35  H24  H25  H26
CONECT      C37    4 C35  H27  H28  H29
CONECT      C38    4 C35  H30  H31  H32
CONECT      C39    4 C20  H33  H34  H35
CONECT      N07    3 C04  C08  C12
CONECT      N26    3 C24  C27  H36
CONECT      O19    2 C17  C20
CONECT      O22    2 C21  H37
CONECT      O23    1 C21
CONECT      O25    1 C24
CONECT     CL40    1 C16
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C06
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C39
CONECT      H36    1 N26
CONECT      H37    1 O22
END   
HET    A8R             77
HETNAM     A8R (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbam
HETNAM   2 A8R oyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy
HETNAM   3 A8R }propanoic acid
FORMUL      A8R    C33 H37 Cl N2 O4

RESIDUE   A8S     39
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     4 C3   H6   H6A  H6B
CONECT      C7     4 C5   O7   C8   C12
CONECT      O7     2 C7   HO7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 C1  HO11
CONECT      C12    4 C7   C11  C14  C15
CONECT      O12    1 C1
CONECT      C13    4 C8   H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     H13B    1 C13
END   
HET    A8S             39
HETSYN     A8S (+)-abscisic acid; (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trim
HETSYN   2 A8S ethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoi
HETSYN   3 A8S c acid
HETNAM     A8S (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex
HETNAM   2 A8S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid
FORMUL      A8S    C15 H20 O4

RESIDUE   A8T     62
CONECT      C12    4 C11  H1   H2   H3
CONECT      C11    4 C12  C13  O1   C2
CONECT      C13    4 C11  H4   H5   H6
CONECT      O1     2 C11  H7
CONECT      C2     3 C11  C3   C1
CONECT      C3     3 C2   N1   H8
CONECT      N1     2 C3   C4
CONECT      C1     3 C2   C5   H9
CONECT      C5     3 C1   C4   H10
CONECT      C4     3 N1   C5   N2
CONECT      N2     3 C4   C9   C6
CONECT      C9     4 N2   C8   H11  H12
CONECT      C8     4 C9   N3   H13  H14
CONECT      C6     4 N2   C7   H15  H16
CONECT      C7     4 C6   N3   H17  H18
CONECT      N3     3 C8   C7   C10
CONECT      C10    3 N3   N5   C14
CONECT      N5     2 C10  N4
CONECT      N4     2 N5   C16
CONECT      C14    3 C10  C17  C15
CONECT      C17    3 C14  C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C15  H22
CONECT      C15    3 C14  C20  C16
CONECT      C16    3 N4   C15  C21
CONECT      C21    4 C16  C22  H23  H24
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C22  C26  H29
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 O1
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C5
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C27
END   
HET    A8T             62
HETNAM     A8T 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin
HETNAM   2 A8T -3-yl}propan-2-ol
FORMUL      A8T    C27 H29 N5 O1

RESIDUE   A8U     67
CONECT      CAA    4 CAF  CAT  NAB  H1
CONECT      CAC    4 CAD  NAB  H2   H3
CONECT      CAD    4 CAC  NAE  H4   H5
CONECT      CAF    4 CAA  NAE  H6   H7
CONECT      CAG    3 CAI  NAE  OAH
CONECT      CAI    3 CAG  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  H8
CONECT      CAK    3 CAJ  CAL  NAO
CONECT      CAL    3 CAK  CAM  CAR
CONECT      CAM    3 CAL  CAN  H9
CONECT      CAN    3 CAI  CAM  H10
CONECT      CAP    3 CAQ  CBA  NAO
CONECT      CAQ    3 CAP  CAR  H11
CONECT      CAR    3 CAL  CAQ  H12
CONECT      CAT    4 CAA  H13  H14  H15
CONECT      CAU    3 NAB  OAV  OAW
CONECT      CAX    4 CAY  OAV  H16  H17
CONECT      CAY    4 CAX  CAZ  H18  H19
CONECT      CAZ    4 CAY  H20  H21  H22
CONECT      CBA    3 CAP  CBB  CBF
CONECT      CBB    3 CBA  CBC  H23
CONECT      CBC    3 CBB  CBD  H24
CONECT      CBD    3 CBC  CBE  CBG
CONECT      CBE    3 CBD  CBF  H25
CONECT      CBF    3 CBA  CBE  H26
CONECT      CBG    4 CBD  CBH  CBI  NBJ
CONECT      CBH    4 CBG  CBI  H27  H28
CONECT      CBI    4 CBG  CBH  H29  H30
CONECT      NAB    3 CAA  CAC  CAU
CONECT      NAE    3 CAD  CAF  CAG
CONECT      NAO    2 CAK  CAP
CONECT      NBJ    3 CBG  H31  H32
CONECT      OAH    1 CAG
CONECT      OAV    2 CAU  CAX
CONECT      OAW    1 CAU
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAJ
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAZ
CONECT      H21    1 CAZ
CONECT      H22    1 CAZ
CONECT      H23    1 CBB
CONECT      H24    1 CBC
CONECT      H25    1 CBE
CONECT      H26    1 CBF
CONECT      H27    1 CBH
CONECT      H28    1 CBH
CONECT      H29    1 CBI
CONECT      H30    1 CBI
CONECT      H31    1 NBJ
CONECT      H32    1 NBJ
END   
HET    A8U             67
HETNAM     A8U propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quin
HETNAM   2 A8U olin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
FORMUL      A8U    C28 H32 N4 O3

RESIDUE   A8V     43
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C1   C3   H2
CONECT      C1     4 C2   C    H3   H4
CONECT      C      4 C1   O    H5   H6
CONECT      O      2 C    H7
CONECT      C3     3 C2   C15  C4
CONECT      C15    3 C3   C7   H8
CONECT      C7     3 C15  C6   O2
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C3   C5   H11
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C9   H12  H13
CONECT      C9     4 C8   C14  C10  H14
CONECT      C14    4 C9   C13  H15  H16
CONECT      C13    4 C14  C12  H17  H18
CONECT      C12    4 C13  C11  H19  H20
CONECT      C11    4 C12  C10  H21  H22
CONECT      C10    4 C9   C11  H23  H24
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 O
CONECT      H8     1 C15
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C10
CONECT      H24    1 C10
END   
HET    A8V             43
HETNAM     A8V (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
FORMUL      A8V    C16 H24 O3

RESIDUE   A8W     59
CONECT      C8     4 C14  C7   C9   H3
CONECT      C5     3 C6   C4   C10
CONECT      C6     3 C5   C7   H18
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     4 C5   C3   H24  H23
CONECT      O      1 C20
CONECT      C1     4 C2   C10  H20  H19
CONECT      C10    4 C5   C1   C19  C9
CONECT      C11    4 C12  C9   H14  H15
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H1
CONECT      C15    4 C14  C16  H11  H10
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C13  C16  C20  H
CONECT      C18    4 C13  H31  H29  H30
CONECT      C19    4 C10  H28  H27  H26
CONECT      C20    3 O    C17  C21
CONECT      C3     4 C2   C4   O1   H4
CONECT      C7     4 C8   C6   H17  H16
CONECT      C9     4 C8   C10  C11  H2
CONECT      O1     2 C3   S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    H25
CONECT      S      4 O1   O2   O3   O4
CONECT      C21    4 C20  H7   H5   H6
CONECT      H3     1 C8
CONECT      H18    1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H24    1 C4
CONECT      H23    1 C4
CONECT      H20    1 C1
CONECT      H19    1 C1
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H1     1 C14
CONECT      H11    1 C15
CONECT      H10    1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H      1 C17
CONECT      H31    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H28    1 C19
CONECT      H27    1 C19
CONECT      H26    1 C19
CONECT      H4     1 C3
CONECT      H17    1 C7
CONECT      H16    1 C7
CONECT      H2     1 C9
CONECT      H7     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H25    1 O4
END   
HET    A8W             59
HETSYN     A8W pregn-5-en-3beta-ol-20-one-3beta-sulfate
HETNAM     A8W Pregnenolone sulfate
FORMUL      A8W    C21 H32 O5 S1

RESIDUE   A8X     50
CONECT      F      1 C16
CONECT      C11    4 C12  C4   H1   H2
CONECT      C12    4 C11  N1   C19  H3
CONECT      C16    3 F    C15  C17
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C15  C13  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C13  H7
CONECT      C13    3 C14  C18  S
CONECT      S      4 C13  O2   O3   N1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      N1     3 C12  S    H8
CONECT      C19    4 C12  C20  H9   H10
CONECT      C20    4 C19  C3   H11  H12
CONECT      C3     3 C20  C4   N
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   N
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 C8   C6   H15
CONECT      C6     3 C5   C7   H16
CONECT      N      3 C3   C10  C2
CONECT      C2     4 N    C1   H17  H18
CONECT      C1     4 C2   C    H19  H20
CONECT      C      3 C1   O    O1
CONECT      O      1 C
CONECT      O1     2 C    H21
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 N1
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C6
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 O1
END   
HET    A8X             50
HETSYN     A8X Ramatroban
HETNAM     A8X 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetra
HETNAM   2 A8X hydrocarbazol-9-yl]propanoic acid
FORMUL      A8X    C21 H21 F1 N2 O4 S1

RESIDUE   A8Z     58
CONECT      C2     4 C1   C3   H11  H12
CONECT      C5     4 C4   C6   C10  H1
CONECT      C4     4 C5   C3   H14  H13
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C6   C8   H18  H17
CONECT      C8     4 C7   C9   C14  H2
CONECT      C9     4 C8   C10  C11  H3
CONECT      O      1 C20
CONECT      C1     4 C2   C10  H9   H10
CONECT      C10    4 C5   C9   C1   C19
CONECT      C11    4 C9   C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H4
CONECT      C15    4 C14  C16  H23  H24
CONECT      C16    4 C15  C17  H26  H25
CONECT      C17    4 C13  C16  C20  H5
CONECT      C18    4 C13  H31  H30  H32
CONECT      C19    4 C10  H8   H6   H7
CONECT      C20    3 O    C17  C21
CONECT      C3     4 C2   C4   O2   H
CONECT      O1     2 C21  H29
CONECT      O2     2 C3   H33
CONECT      C21    4 C20  O1   H28  H27
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H1     1 C5
CONECT      H14    1 C4
CONECT      H13    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H18    1 C7
CONECT      H17    1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H4     1 C14
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H26    1 C16
CONECT      H25    1 C16
CONECT      H5     1 C17
CONECT      H31    1 C18
CONECT      H30    1 C18
CONECT      H32    1 C18
CONECT      H8     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H      1 C3
CONECT      H29    1 O1
CONECT      H33    1 O2
CONECT      H28    1 C21
CONECT      H27    1 C21
END   
HET    A8Z             58
HETNAM     A8Z Tetrahydrodeoxycorticosterone
FORMUL      A8Z    C21 H34 O3

RESIDUE   A90     39
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C15  C2   H2   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   C7   H4   H5
CONECT      C11    3 C10  C12  CL
CONECT      C7     4 C6   N    H6   H7
CONECT      C8     3 C9   C13  S
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C11  C9   H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C8   C12  H11
CONECT      C3     3 C4   C2   H12
CONECT      O2     2 C15  H13
CONECT      C15    3 C14  O2   O3
CONECT      O3     1 C15
CONECT      C2     3 C14  C3   C1
CONECT      C1     3 C2   C    H14
CONECT      C      3 C5   C1   H15
CONECT      N      3 C7   S    H16
CONECT      S      4 C8   N    O    O1
CONECT      O      1 S
CONECT      O1     1 S
CONECT      CL     1 C11
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C3
CONECT      H13    1 O2
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 N
END   
HET    A90             39
HETSYN     A90 Daltroban
HETNAM     A90 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]eth
HETNAM   2 A90 anoic acid
FORMUL      A90    C16 H16 Cl1 N1 O4 S1

RESIDUE   A91     39
CONECT      C1     3 C2   O5   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   O5   O6
CONECT      O5     2 C1   C4
CONECT      O6     1 C4
CONECT      N7     3 N3   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    2 C10  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  C23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  N24
CONECT      N22    2 C17  C21
CONECT      C23    4 C19 H231 H232 H233
CONECT      N24    3 C21 H241 H242
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    A91             39
HETNAM     A91 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}A
HETNAM   2 A91 MINO)-1,3-OXAZOL-2(3H)-ONE
FORMUL      A91    C17 H15 N5 O2

RESIDUE   A92     44
CONECT      F      1 C12
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C7   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C1   C11  H5
CONECT      C6     3 C9   C12  H6
CONECT      C7     3 C2   C12  C13
CONECT      C8     3 C3   C10  C14
CONECT      C9     3 C4   C6   C19
CONECT      C10    3 C8   C11  N20
CONECT      C11    3 C5   C10  N21
CONECT      C12    3 F    C6   C7
CONECT      C13    3 C7   N20  N21
CONECT      C14    3 C8   N23  O24
CONECT      C15    4 C16  C17  H15 H15A
CONECT      C16    4 C15  C18  H16 H16A
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C18    4 C16  N22  H18 H18A
CONECT      C19    4 C9   C17  N22  H19
CONECT      N20    3 C10  C13 HN20
CONECT      N21    2 C11  C13
CONECT      N22    3 C18  C19 HN22
CONECT      N23    3 C14 HN23 HN2A
CONECT      O24    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT     HN22    1 N22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    A92             44
HETNAM     A92 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimida
HETNAM   2 A92 zole-7-carboxamide
FORMUL      A92    C19 H19 F1 N4 O1

RESIDUE   A93     46
CONECT      CAE    3 OAE  CAQ  O3
CONECT      OAE    1 CAE
CONECT      CAQ    3 CAE  CAI  CAM
CONECT      CAI    3 CAQ  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAR    3 CAJ  CAM  CAF
CONECT      CAM    3 CAQ  CAR  HAM
CONECT      CAF    3 CAR  CAG  HAF
CONECT      CAG    3 CAF  CAS  HAG
CONECT      CAS    3 CAG  CAL  CAK
CONECT      CAL    3 CAS  CAO  HAL
CONECT      CAO    3 CAL  CAB  CAP
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAP    3 CAO  OAD  CAN
CONECT      OAD    2 CAP HOAD
CONECT      CAN    3 CAP  CAA  CAK
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAK    3 CAS  CAN  HAK
CONECT      O3     2 CAE  C18
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      C18    3 O3   C19  C23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  F1
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      F1     1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    A93             46
HETSYN     A93 (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benz
HETSYN   2 A93 oate
HETNAM     A93 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)e
HETNAM   2 A93 thenyl]benzoate
FORMUL      A93    C23 H19 F1 O3

RESIDUE   A94     46
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N8
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   H71  H72  H73
CONECT      N8     3 C3  HN81 HN82
CONECT      C9     4 C5   N10  H91  H92
CONECT      N10    3 C9   S11 HN10
CONECT      S11    4 N10  O12  O13  C26
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C14    4 C15  O18 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C14  C17
CONECT      O19    1 C17
CONECT      C20    3 C16  N21  H20
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 S11  C25  C27
CONECT      C27    3 C22  C26  H27
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    A94             46
HETNAM     A94 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-O
HETNAM   2 A94 XODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFON
HETNAM   3 A94 AMIDE
FORMUL      A94    C17 H19 N5 O4 S1

RESIDUE   A95     58
CONECT      C      3 N    O    C1
CONECT      N      3 C    C5   HN
CONECT      O      1 C
CONECT      C1     3 C    O1   C4
CONECT      N1     3 C11  C12  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   H2
CONECT      O2     1 C11
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C17  C18
CONECT      C4     3 C1   C3   H4
CONECT      O4     2 C22  C23
CONECT      C5     3 N    C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 N1   O2   C8
CONECT      C12    4 N1   C13  H12 H12A
CONECT      C13    4 C12  C14  C21  C24
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O3   C16  C19
CONECT      C18    4 O3   H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    4 C13  C22  H21 H21A
CONECT      C22    4 O4   C21  H22 H22A
CONECT      C23    4 O4   C24  H23 H23A
CONECT      C24    4 C13  C23  H24 H24A
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    A95             58
HETSYN     A95 JW55 Inhibitor
HETNAM     A95 N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)
HETNAM   2 A95 phenyl)furan-2-carboxamide
FORMUL      A95    C25 H26 N2 O5

RESIDUE   A96     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   H6
CONECT      N10    3 C3   C11 HN10
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  O21
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17 CL24
CONECT      O21    2 C14  N22
CONECT      N22    2 O21  C23
CONECT      C23    3 C15  N22  N25
CONECT     CL24    1 C18
CONECT      N25    3 C23  C26 HN25
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C26  C30  H31
CONECT      C36    4 C30  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN10    1 N10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    A96             41
HETNAM     A96 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl
HETNAM   2 A96 ]amino}-1,2-benzisoxazole-7-carboxamide
FORMUL      A96    C19 H11 Cl1 F3 N5 O2

RESIDUE   A97     79
CONECT      C18    3 C19  C17  C32
CONECT      C29    4 C30  N27  H1   H2
CONECT      C19    3 C18  C20  C31
CONECT      C25    4 C26  N24  H3   H4
CONECT      C16    3 C14  C17  C34
CONECT      C28    4 N27  H5   H6   H7
CONECT      C14    3 C16  N13  O15
CONECT      C17    3 C18  C16  H8
CONECT      C12    4 C11  N13  H9   H10
CONECT      C21    3 C20  N22  H11
CONECT      C20    3 C19  C21  H12
CONECT      C26    4 C25  N27  H13  H14
CONECT      C23    3 C31  N22  N24
CONECT      C01    4 C02  H15  H16  H17
CONECT      C02    4 C01  C03  H18  H19
CONECT      C03    4 C02  C04  H20  H21
CONECT      C04    3 C03  C05  C11
CONECT      C05    3 C04  C06  H22
CONECT      C06    3 C05  C07  N08
CONECT      C07    4 C06  H23  H24  H25
CONECT      C09    3 C11  N08  O10
CONECT      C11    3 C12  C04  C09
CONECT      C30    4 C29  N24  H27  H28
CONECT      C31    3 C19  C23  H29
CONECT      C32    3 C18  C33  H30
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 C16  C33  C35
CONECT      C35    3 C34  N36  H31
CONECT      C38    4 C39  C40  N37  H32
CONECT      C39    4 C38  H33  H34  H35
CONECT      C40    4 C38  H36  H37  H38
CONECT      N08    3 C06  C09  H26
CONECT      N13    3 C14  C12  H39
CONECT      N22    2 C21  C23
CONECT      N24    3 C25  C23  C30
CONECT      N27    3 C29  C28  C26
CONECT      N36    2 C35  N37
CONECT      N37    3 C33  C38  N36
CONECT      O10    1 C09
CONECT      O15    1 C14
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C17
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C21
CONECT      H12    1 C20
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C02
CONECT      H19    1 C02
CONECT      H20    1 C03
CONECT      H21    1 C03
CONECT      H22    1 C05
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C35
CONECT      H32    1 C38
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C39
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 N13
CONECT      H26    1 N08
END   
HET    A97             79
HETNAM     A97 N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)met
HETNAM   2 A97 hyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(prop
HETNAM   3 A97 an-2-yl)-1H-indazole-4-carboxamide
FORMUL      A97    C31 H39 N7 O2

RESIDUE   A98     22
CONECT      C4     3 N2   S2   N3
CONECT      C5     3 N3   O1   O2
CONECT      C6     4 O2   H1   H2   H3
CONECT      C3     3 S1   N1   S2
CONECT      C2     4 C1   S1   H4   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      S1     2 C3   C2
CONECT      N1     2 C3   N2
CONECT      N2     2 C4   N1
CONECT      S2     2 C4   C3
CONECT      N3     3 C4   C5   H9
CONECT      O1     1 C5
CONECT      O2     2 C5   C6
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N3
END   
HET    A98             22
HETNAM     A98 methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carb
HETNAM   2 A98 amate
FORMUL      A98    C6 H9 N3 O2 S2

RESIDUE   A99     65
CONECT      C'     4 O2G  C3'  CM'  H'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      O'L    1 N2'
CONECT      O'M    1 N2'
CONECT      C1'    3 C2'  C6'  H1'
CONECT      O1A    1 PA
CONECT      C1B    4 N9   C2B  O4'  H1B
CONECT      O1B    1 PB
CONECT      O1G    2 PG   H1G
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 O'L  O'M  C2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    2 PA   H2A
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    2 PB   HBB
CONECT      O2G    2 C'   PG
CONECT      C3'    3 C'   C2'  C4'
CONECT      O3'    2 C3B HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      C4'    3 C3'  C5'  H4'
CONECT      O4'    2 C1B  C4B
CONECT      C4B    4 C3B  O4'  C5B  H4B
CONECT      C5'    3 C4'  C6'  H5'
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 C4B  O5'  H5B H5BA
CONECT      C6'    3 C1'  C5'  H6'
CONECT      CM'    4 C'   HM' HM'A HM'B
CONECT      H'     1 C'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT      HM'    1 CM'
CONECT     HM'A    1 CM'
CONECT     HM'B    1 CM'
xxCONECT      H2A    1 O2A
xxCONECT      HBB    1 O2B
xxCONECT      H1G    1 O1G
END   
HET    A99             65
HETNAM     A99 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-n
HETNAM   2 A99 itrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phospho
HETNAM   3 A99 ryl]adenosine
FORMUL      A99    C18 H23 N6 O15 P3

RESIDUE   A9B     25
CONECT      C11    3 C10  O2   N1
CONECT      C10    3 C11  C9   O1
CONECT      C9     3 C10  C8   H1
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C8   C6   O1
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C5   C1
CONECT      C3     3 C4   C2   CL1
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C6   C2   H6
CONECT      O1     2 C10  C7
CONECT      O2     1 C11
CONECT      N1     3 C11  N2   H7
CONECT      N2     3 N1   H8   H9
CONECT      CL1    1 C3
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 N1
CONECT      H8     1 N2
CONECT      H9     1 N2
END   
HET    A9B             25
HETNAM     A9B 5-(4-chlorophenyl)furan-2-carbohydrazide
FORMUL      A9B    C11 H9 Cl1 N2 O2

RESIDUE   A9C     87
CONECT      CAV    4 CAT  NBO  H1   H2
CONECT      CAT    4 CAV  NBN  H3   H4
CONECT      NBN    3 CAT  CAA  CAU
CONECT      CAA    4 NBN  H6   H7   H8
CONECT      CAU    4 NBN  CAW  H9   H10
CONECT      CAW    4 CAU  NBO  H11  H12
CONECT      NBO    3 CAV  CAW  CAZ
CONECT      CAZ    4 NBO  CBH  H14  H15
CONECT      CBH    3 CAZ  CAM  CAL
CONECT      CAM    3 CBH  CAO  H16
CONECT      CAO    3 CAM  CBJ  H17
CONECT      CAL    3 CBH  CAN  H18
CONECT      CAN    3 CAL  CBJ  H19
CONECT      CBJ    3 CAO  CAN  CBE
CONECT      CBE    3 CBJ  OAF  NBB
CONECT      OAF    1 CBE
CONECT      NBB    3 CBE  CAX  H20
CONECT      CAX    4 NBB  CBG  H21  H22
CONECT      CBG    3 CAX  CAP  CAJ
CONECT      CAP    3 CBG  CBI  H23
CONECT      CAJ    3 CBG  CAI  H24
CONECT      CAI    3 CAJ  CAK  H25
CONECT      CAK    3 CAI  CBI  H26
CONECT      CBI    3 CAP  CAK  CAY
CONECT      CAY    4 CBI  OBD  H27  H28
CONECT      OBD    2 CAY  CBM
CONECT      CBM    4 OBD  CAS  CBL  H29
CONECT      CAS    4 CBM  CAQ  H30  H31
CONECT      CAQ    4 CAS  CAR  H32  H33
CONECT      CAR    4 CAQ  CBL  H34  H35
CONECT      CBL    4 CBM  CAR  NBC  H36
CONECT      NBC    3 CBL  CBF  H37
CONECT      CBF    3 NBC  OAG  CBK
CONECT      OAG    1 CBF
CONECT      CBK    3 CBF  CAH  CBA
CONECT      CAH    2 CBK  NAE
CONECT      NAE    1 CAH
CONECT      CBA    3 CBK  CBP  H39
CONECT      CBP    4 CBA  CAC  CAD  CAB
CONECT      CAC    4 CBP  H41  H42  H43
CONECT      CAD    4 CBP  H44  H45  H46
CONECT      CAB    4 CBP  H47  H48  H49
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CAM
CONECT      H17    1 CAO
CONECT      H18    1 CAL
CONECT      H19    1 CAN
CONECT      H20    1 NBB
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H23    1 CAP
CONECT      H24    1 CAJ
CONECT      H25    1 CAI
CONECT      H26    1 CAK
CONECT      H27    1 CAY
CONECT      H28    1 CAY
CONECT      H29    1 CBM
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAQ
CONECT      H33    1 CAQ
CONECT      H34    1 CAR
CONECT      H35    1 CAR
CONECT      H36    1 CBL
CONECT      H37    1 NBC
CONECT      H39    1 CBA
CONECT      H41    1 CAC
CONECT      H42    1 CAC
CONECT      H43    1 CAC
CONECT      H44    1 CAD
CONECT      H45    1 CAD
CONECT      H46    1 CAD
CONECT      H47    1 CAB
CONECT      H48    1 CAB
CONECT      H49    1 CAB
END   
HET    A9C             87
HETNAM     A9C N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-en
HETNAM   2 A9C oyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-m
HETNAM   3 A9C ethylpiperazin-1-yl)methyl]benzamide
FORMUL      A9C    C34 H45 N5 O3

RESIDUE   A9D     45
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 O2   C3   OG
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   N7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C3   C6   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 C1   CB
CONECT      C10    4 C8   C11  N14  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C10  C13  C15
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H20
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H20    1 O17
CONECT      HXT    1 OXT
END   
HET    A9D             45
HETNAM     A9D (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolin
HETNAM   2 A9D ate
FORMUL      A9D    C14 H21 N3 O7

RESIDUE   A9E     39
CONECT      C15    4 C14  N1   H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C15  C13  H7   H8
CONECT      C11    4 C12  N1   H9   H10
CONECT      C10    3 C9   O2   N1
CONECT      C9     4 C10  O1   H11  H12
CONECT      C8     3 C7   C3   H13
CONECT      C7     3 C8   C6   H14
CONECT      C4     3 C5   C3   H15
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C7   C5   O1
CONECT      C3     3 C8   C4   C2
CONECT      C2     4 C3   C1   H17  H18
CONECT      C1     4 C2   H19  H20  H21
CONECT      O1     2 C9   C6
CONECT      O2     1 C10
CONECT      N1     3 C15  C11  C10
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
END   
HET    A9E             39
HETNAM     A9E 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone
FORMUL      A9E    C15 H21 N1 O2

RESIDUE   A9F     87
CONECT      CAV    4 CAT  NBO  H1   H2
CONECT      CAT    4 CAV  NBN  H3   H4
CONECT      NBN    3 CAT  CAA  CAU
CONECT      CAA    4 NBN  H6   H7   H8
CONECT      CAU    4 NBN  CAW  H9   H10
CONECT      CAW    4 CAU  NBO  H11  H12
CONECT      NBO    3 CAV  CAW  CAZ
CONECT      CAZ    4 NBO  CBH  H14  H15
CONECT      CBH    3 CAZ  CAM  CAL
CONECT      CAM    3 CBH  CAO  H16
CONECT      CAO    3 CAM  CBJ  H17
CONECT      CAL    3 CBH  CAN  H18
CONECT      CAN    3 CAL  CBJ  H19
CONECT      CBJ    3 CAO  CAN  CBE
CONECT      CBE    3 CBJ  OAF  NBB
CONECT      OAF    1 CBE
CONECT      NBB    3 CBE  CAX  H20
CONECT      CAX    4 NBB  CBG  H21  H22
CONECT      CBG    3 CAX  CAP  CAJ
CONECT      CAP    3 CBG  CBI  H23
CONECT      CAJ    3 CBG  CAI  H24
CONECT      CAI    3 CAJ  CAK  H25
CONECT      CAK    3 CAI  CBI  H26
CONECT      CBI    3 CAP  CAK  CAY
CONECT      CAY    4 CBI  OBD  H27  H28
CONECT      OBD    2 CAY  CBM
CONECT      CBM    4 OBD  CAS  CBL  H29
CONECT      CAS    4 CBM  CAQ  H30  H31
CONECT      CAQ    4 CAS  CAR  H32  H33
CONECT      CAR    4 CAQ  CBL  H34  H35
CONECT      CBL    4 CBM  CAR  NBC  H36
CONECT      NBC    3 CBL  CBF  H37
CONECT      CBF    3 NBC  OAG  CBK
CONECT      OAG    1 CBF
CONECT      CBK    3 CBF  CAH  CBA
CONECT      CAH    2 CBK  NAE
CONECT      NAE    1 CAH
CONECT      CBA    3 CBK  CBP  H39
CONECT      CBP    4 CBA  CAC  CAD  CAB
CONECT      CAC    4 CBP  H41  H42  H43
CONECT      CAD    4 CBP  H44  H45  H46
CONECT      CAB    4 CBP  H47  H48  H49
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CAM
CONECT      H17    1 CAO
CONECT      H18    1 CAL
CONECT      H19    1 CAN
CONECT      H20    1 NBB
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H23    1 CAP
CONECT      H24    1 CAJ
CONECT      H25    1 CAI
CONECT      H26    1 CAK
CONECT      H27    1 CAY
CONECT      H28    1 CAY
CONECT      H29    1 CBM
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAQ
CONECT      H33    1 CAQ
CONECT      H34    1 CAR
CONECT      H35    1 CAR
CONECT      H36    1 CBL
CONECT      H37    1 NBC
CONECT      H39    1 CBA
CONECT      H41    1 CAC
CONECT      H42    1 CAC
CONECT      H43    1 CAC
CONECT      H44    1 CAD
CONECT      H45    1 CAD
CONECT      H46    1 CAD
CONECT      H47    1 CAB
CONECT      H48    1 CAB
CONECT      H49    1 CAB
END   
HET    A9F             87
HETNAM     A9F N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-en
HETNAM   2 A9F oyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-m
HETNAM   3 A9F ethylpiperazin-1-yl)methyl]benzamide
FORMUL      A9F    C34 H45 N5 O3

RESIDUE   A9G     77
CONECT      C24    3 C25  C10  H1
CONECT      C25    3 C24  C26  C38
CONECT      C26    3 C25  C27  C37
CONECT      C28    3 C27  C29  H2
CONECT      C27    3 C26  C28  H3
CONECT      C20    4 C19  H4   H5   H6
CONECT      C19    3 C20  C18  N21
CONECT      C22    3 C15  N21  O23
CONECT      C18    3 C19  C16  H7
CONECT      C17    4 C16  H8   H9   H10
CONECT      C16    3 C18  C17  C15
CONECT      C11    3 C10  N13  O12
CONECT      C10    3 C24  C11  C09
CONECT      C15    3 C22  C16  C14
CONECT      C14    4 C15  N13  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  H17  H18
CONECT      C03    4 C02  C04  N05  H19
CONECT      C04    4 C03  H20  H21  H22
CONECT      C06    3 C07  N05  H23
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07  H24  H25  H26
CONECT      C09    3 C10  C07  C39
CONECT      C29    3 C28  N30  N36
CONECT      C31    4 C32  N30  H27  H28
CONECT      C32    4 C31  N33  H29  H30
CONECT      C34    4 C35  N33  H31  H32
CONECT      C35    4 C34  N30  H33  H34
CONECT      C37    3 C26  N36  H35
CONECT      C38    3 C25  C39  H36
CONECT      C39    3 C09  C38  N05
CONECT      N05    3 C03  C06  C39
CONECT      N13    3 C11  C14  H37
CONECT      N21    3 C19  C22  H11
CONECT      N30    3 C29  C31  C35
CONECT      N33    3 C32  C34  H38
CONECT      N36    2 C29  C37
CONECT      O12    1 C11
CONECT      O23    1 C22
CONECT      H1     1 C24
CONECT      H2     1 C28
CONECT      H3     1 C27
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C04
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C06
CONECT      H24    1 C08
CONECT      H25    1 C08
CONECT      H26    1 C08
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 N13
CONECT      H38    1 N33
CONECT      H11    1 N21
END   
HET    A9G             77
HETNAM     A9G 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydrop
HETNAM   2 A9G yridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyrid
HETNAM   3 A9G in-3-yl]-1H-indole-4-carboxamide
FORMUL      A9G    C31 H38 N6 O2

RESIDUE   A9H     52
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   C4   C9
CONECT      C3     4 C2   H2   H3   H4
CONECT      C4     4 C2   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   C9   C14
CONECT      C8     4 C7   H11  H12  H13
CONECT      C9     4 C2   C7   C10  H14
CONECT      C10    4 C9   C11  H15  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C17  H18
CONECT      C14    4 C7   C12  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    3 C13  C16  C18
CONECT      C18    4 C17  C19  C20  H24
CONECT      C19    4 C18  H25  H26  H27
CONECT      C20    4 C18  H28  H29  H30
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C20
END   
HET    A9H             52
HETNAM     A9H Abietic acid
FORMUL      A9H    C20 H30 O2

RESIDUE   A9I     58
CONECT      C01    4 C02  C03  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C01  C02  C04  H5
CONECT      C04    3 C03  N06  O05
CONECT      C07    3 C12  N06  N08
CONECT      C09    3 C10  N08  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  O13
CONECT      C12    3 C07  C11  H8
CONECT      C14    3 C15  C19  O13
CONECT      C15    3 C14  C16  F37
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  N21
CONECT      C18    3 C17  C19  F20
CONECT      C19    3 C14  C18  H10
CONECT      C22    3 C24  N21  O23
CONECT      C24    4 C22  C25  C26  C27
CONECT      C25    4 C24  C26  H11  H12
CONECT      C26    4 C24  C25  H13  H14
CONECT      C27    3 C24  N29  O28
CONECT      C30    3 C31  C35  N29
CONECT      C31    3 C30  C32  H15
CONECT      C32    3 C31  C33  H16
CONECT      C33    3 C32  C34  F36
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C30  C34  H18
CONECT      F20    1 C18
CONECT      F36    1 C33
CONECT      F37    1 C15
CONECT      N06    3 C04  C07  H19
CONECT      N08    2 C07  C09
CONECT      N21    3 C17  C22  H20
CONECT      N29    3 C27  C30  H21
CONECT      O05    1 C04
CONECT      O13    2 C11  C14
CONECT      O23    1 C22
CONECT      O28    1 C27
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 N06
CONECT      H20    1 N21
CONECT      H21    1 N29
END   
HET    A9I             58
HETSYN     A9I N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2
HETSYN   2 A9I ,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropa
HETSYN   3 A9I ne-1,1-dicarboxamide; 1-N'-[4-[2-(cyclopropanecarbonyla
HETSYN   4 A9I mino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluoro
HETSYN   5 A9I phenyl)cyclopropane-1,1-dicarboxamide; N-[4-[[2-[(Cyclo
HETSYN   6 A9I propylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophen
HETSYN   7 A9I yl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide
HETNAM     A9I Altiratinib
FORMUL      A9I    C26 H21 F3 N4 O4

RESIDUE   A9J      7
CONECT      F1     1 P1
CONECT      F2     1 P1
CONECT      F3     1 P1
CONECT      F4     1 P1
CONECT      F5     1 P1
CONECT      F6     1 P1
END   
HET    A9J              7
HETNAM     A9J Hexafluorophosphate anion
FORMUL      A9J    F6 P1 1-

RESIDUE   A9K     28
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C1   C5   H3
CONECT      CL     1 C5
CONECT      C      4 C1   N    H4   H5
CONECT      N      3 C    H6   H7
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   O    C11
CONECT      O      2 C12  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C10  C8   H12
CONECT      C8     3 C7   C9   H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 O
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C8
END   
HET    A9K             28
HETNAM     A9K 2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
FORMUL      A9K    C13 H12 Cl1 N1 O1

RESIDUE   A9L     56
CONECT      C4     3 C5   N2   C3
CONECT      C14    4 S1   H1   H2   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8   C1
CONECT      C11    4 C12  C13  N1   H4
CONECT      C7     3 C5   N1   O3
CONECT      C8     3 C6   N1   O2
CONECT      C9     3 C10  N2   O1
CONECT      C10    4 C9   H5   H6   H7
CONECT      C12    4 C11  S1   H8   H9
CONECT      C13    3 C11  C15  C19
CONECT      N1     3 C11  C7   C8
CONECT      N2     3 C4   C9   H10
CONECT      C3     3 C4   C2   H11
CONECT      C1     3 C6   C2   H12
CONECT      C15    3 C13  C16  H13
CONECT      C16    3 C15  C17  O6
CONECT      C17    3 C16  C18  O7
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C13  C18  H15
CONECT      C2     3 C3   C1   H16
CONECT      C20    4 C21  O6   H17  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      C22    4 O7   H22  H23  H24
CONECT      O1     1 C9
CONECT      O2     1 C8
CONECT      O3     1 C7
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      O6     2 C16  C20
CONECT      O7     2 C17  C22
CONECT      S1     4 C14  C12  O4   O5
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N2
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C2
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
END   
HET    A9L             56
HETNAM     A9L N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfon
HETNAM   2 A9L yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetam
HETNAM   3 A9L ide
FORMUL      A9L    C22 H24 N2 O7 S1

RESIDUE   A9M     70
CONECT      C1     3 O1   C2   NAX
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C22    4 C23  OAC  H22 H22A
CONECT      C23    4 C22  NAX  H23 H23A
CONECT      OAC    2 C22 HOAC
CONECT      NAX    3 C1   C23 HNAX
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HOAC    1 OAC
CONECT     HNAX    1 NAX
END   
HET    A9M             70
HETNAM     A9M N-(2-hydroxyethyl)icosanamide
FORMUL      A9M    C22 H45 N1 O2

RESIDUE   A9N     37
CONECT      O3     1 S
CONECT      S      4 O3   O2   N2   C11
CONECT      O2     1 S
CONECT      N2     3 S    C13  H2
CONECT      C13    4 N2   C15  C14  H13
CONECT      C15    3 C13  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C11    3 S    C9   C12
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C12    3 C11  C6   H12
CONECT      C6     3 C7   C12  C5
CONECT      C5     3 C6   C2   C3
CONECT      C2     3 C5   C1   N1
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     3 C5   C4   O1
CONECT      C4     4 C3  H41C H42C H43C
CONECT      O1     2 C3   N1
CONECT      N1     2 C2   O1
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    A9N             37
HETNAM     A9N N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-
HETNAM   2 A9N 2-METHYL-BENZENESULFONAMIDE
FORMUL      A9N    C15 H16 N2 O3 S1

RESIDUE   A9O     27
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     3 C5   N    C6
CONECT      N      2 C4   O
CONECT      O      2 N    C3
CONECT      C6     3 C4   C3   C7
CONECT      C3     3 O    C6   C2
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    A9O             27
HETNAM     A9O 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE
FORMUL      A9O    C12 H13 N1 O1

RESIDUE   A9P     24
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     3 C5   N    C6
CONECT      N      2 C4   O
CONECT      O      2 N    C3
CONECT      C6     3 C4   C3   C7
CONECT      C3     3 O    C6   C2
CONECT      C2     4 C3  H21C H22C H23C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    A9P             24
HETNAM     A9P 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE
FORMUL      A9P    C11 H11 N1 O1

RESIDUE   A9Q     50
CONECT      C4     3 C5   C3   N7
CONECT      C14    3 C12  C15  O19
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H1
CONECT      C11    4 C12  N9   H2   H3
CONECT      C8     3 N7   N9   O29
CONECT      C10    4 C5   N9   H4   H5
CONECT      C12    3 C14  C11  C13
CONECT      C13    3 C12  C17  H6
CONECT      C3     3 C4   C2   H7
CONECT      C1     3 C6   C2   O22
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C13  C16  O18
CONECT      C2     3 C3   C1   O23
CONECT      C20    4 O18  H10  H11  H12
CONECT      C21    4 O19  H13  H14  H15
CONECT      C28    4 O22  H16  H17  H18
CONECT      N25    3 S24  H19  H20
CONECT      N7     3 C4   C8   H21
CONECT      N9     3 C11  C8   C10
CONECT      O18    2 C17  C20
CONECT      O19    2 C14  C21
CONECT      O22    2 C1   C28
CONECT      O23    2 C2   S24
CONECT      O26    1 S24
CONECT      O27    1 S24
CONECT      O29    1 C8
CONECT      S24    4 N25  O23  O26  O27
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C3
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 N25
CONECT      H20    1 N25
CONECT      H21    1 N7
END   
HET    A9Q             50
HETNAM     A9Q 3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-di
HETNAM   2 A9Q hydroquinazolin-2(1H)-one
FORMUL      A9Q    C18 H21 N3 O7 S1

RESIDUE   A9R     38
CONECT      N3     2 C4   N2
CONECT      C4     3 N3   C6   H1
CONECT      C5     3 C6   N2   H2
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   O9   C11
CONECT      C10    4 O9   H3   H4   H5
CONECT      C17    3 N13  C16  C18
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  N29  H8
CONECT      C1     4 N2   H9   H10  H11
CONECT      N2     3 N3   C5   C1
CONECT      O9     2 C8   C10
CONECT      C11    3 C8   C14  H12
CONECT      C12    3 C7   N13  H13
CONECT      N13    3 C17  C12  C14
CONECT      C14    3 C11  N13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  H14
CONECT      C18    3 C17  C19  N29
CONECT      C19    3 C20  C18  H15
CONECT      N29    2 C22  C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C19
END   
HET    A9R             38
HETNAM     A9R 7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)
HETNAM   2 A9R imidazo[1,2-a]pyridine
FORMUL      A9R    C17 H15 N5 O1

RESIDUE   A9S     39
CONECT      O3     1 C10
CONECT      C10    3 O3   O1   C11
CONECT      O1     2 C10  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C15  C8
CONECT      C15    4 C12  H3   H4   H5
CONECT      C8     3 C12  C9   H6
CONECT      C9     3 C8   C5   H7
CONECT      C5     4 C9   O4   C6   C4
CONECT      O4     2 C5   H8
CONECT      C6     4 C5   C14  C13  C1
CONECT      C14    4 C6   H9   H10  H11
CONECT      C13    4 C6   H12  H13  H14
CONECT      C1     4 C6   C2   H15  H16
CONECT      C4     3 C5   C7   C3
CONECT      C7     4 C4   H17  H18  H19
CONECT      C3     3 C4   C2   H20
CONECT      C2     3 C1   C3   O2
CONECT      O2     1 C2
CONECT      H1     1 O1
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 O4
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C3
END   
HET    A9S             39
HETNAM     A9S (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex
HETNAM   2 A9S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid
FORMUL      A9S    C15 H20 O4

RESIDUE   A9T     61
CONECT      C1     3 N1   C2   OAB
CONECT      N1     3 C1  H11N H12N
CONECT      O1     2 C12  CAS
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C4   C5
CONECT      C4     3 C3   N3   C6
CONECT      N4     3 C5   C6   H4
CONECT      C5     3 N3   N4   C9
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C20    4 C19  NBG H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17  CAS  H18
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  NBG H161 H162
CONECT      NBG    3 C20  C16  C21
CONECT      CAS    4 O1   C18 HAS1 HAS2
CONECT      OAB    1 C1
CONECT      C22    3 C23  C21  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  CL1
CONECT      C26    3 C25  C27  H26
CONECT      CL1    1 C25
CONECT      C21    4 NBG  C22  H21  H22
CONECT      C27    3 C22  C26  H27
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H27    1 C27
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    A9T             61
HETNAM     A9T 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)
HETNAM   2 A9T -1H-BENZIMIDAZOLE-5-CARBOXAMIDE
FORMUL      A9T    C27 H27 Cl1 N4 O2

RESIDUE   A9U     61
CONECT      C1     3 N1   C2   OAB
CONECT      N1     3 C1  H11N H12N
CONECT      O1     2 C12  CAS
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C4   C5   HA
CONECT      C4     3 C3   N3   C6
CONECT      N4     2 C5   C6
CONECT      C5     3 N3   N4   C9
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C20    4 C19  NBH H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17  CAS  H18
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  NBH H161 H162
CONECT      NBH    3 C20  C16  C21
CONECT      CAS    4 O1   C18 HAS1 HAS2
CONECT      OAB    1 C1
CONECT      C22    3 C23  C21  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C21    4 NBH  C22  H21  H22
CONECT      C27    3 C22  C26  H27
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H27    1 C27
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HA     1 N3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    A9U             61
HETNAM     A9U 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIM
HETNAM   2 A9U IDAZOLE-6-CARBOXAMIDE
FORMUL      A9U    C27 H28 N4 O2

RESIDUE   A9V     43
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C1   C3   H2
CONECT      C1     4 C2   C    H3   H4
CONECT      C      4 C1   O    H5   H6
CONECT      O      2 C    H7
CONECT      C3     3 C2   C15  C4
CONECT      C15    3 C3   C7   H8
CONECT      C7     3 C15  C6   O2
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C3   C5   H11
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C9   H12  H13
CONECT      C9     4 C8   C14  C10  H14
CONECT      C14    4 C9   C13  H15  H16
CONECT      C13    4 C14  C12  H17  H18
CONECT      C12    4 C13  C11  H19  H20
CONECT      C11    4 C12  C10  H21  H22
CONECT      C10    4 C9   C11  H23  H24
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 O
CONECT      H8     1 C15
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C10
CONECT      H24    1 C10
END   
HET    A9V             43
HETNAM     A9V (1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
FORMUL      A9V    C16 H24 O3

RESIDUE   A9W     32
CONECT      C      4 C1   H1   H2   H3
CONECT      N      4 C11  H4   H5   H6
CONECT      O      2 C4   H7
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 O    C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H10
CONECT      C7     3 C5   C8   C13
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 N    C10  H13  H14
CONECT      C12    3 C10  C13  H15
CONECT      C13    3 C7   C12  CL
CONECT      CL     1 C13
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 O
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H6     1 N
END   
HET    A9W             32
HETNAM     A9W [3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methy
HETNAM   2 A9W lazanium
FORMUL      A9W    C14 H15 Cl1 N1 O1 1+

RESIDUE   A9X     40
CONECT      C10    3 C20  C11 SE09
CONECT      C13    4 C12  C14  C16  H1
CONECT      C15    4 C14  H2   H3   H4
CONECT      C20    3 C10  C21  H5
CONECT      C21    3 C20  C22  C08
CONECT      C22    3 C21  C03  H6
CONECT      C01    4 O02  H7   H8   H9
CONECT      C03    3 C22  C04  O02
CONECT      C04    3 C03  C07  O05
CONECT      C06    4 O05  H10  H11  H12
CONECT      C07    3 C04  C08  H13
CONECT      C08    3 C21  C07 SE09
CONECT      C11    3 C10  C12  O19
CONECT      C12    4 C13  C11  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C16    3 C13  O17  O18
CONECT      O02    2 C01  C03
CONECT      O05    2 C04  C06
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      O19    1 C11
CONECT     SE09    2 C10  C08
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 O18
END   
HET    A9X             40
HETNAM     A9X (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4
HETNAM   2 A9X -oxidanylidene-butanoic acid
FORMUL      A9X    C16 H18 O5 Se

RESIDUE   A9Y     40
CONECT      CAH    3 CAD  CAR  H1
CONECT      CAD    3 CAH  CAE  H2
CONECT      CAE    3 CAD  CAI  H3
CONECT      CAI    3 CAE  CAT  H4
CONECT      CAT    3 CAI  CAR  CAY
CONECT      CAR    3 CAH  CAT  CAP
CONECT      CAP    3 CAR  OAB  OAO
CONECT      OAB    1 CAP
CONECT      OAO    2 CAP  CAY
CONECT      CAY    4 CAT  OAO  CAV  H5
CONECT      CAV    3 CAY  CAS  CAQ
CONECT      CAS    3 CAV  OAC  NAZ
CONECT      OAC    2 CAS  H6
CONECT      CAQ    3 CAV  CAA  NAM
CONECT      CAA    4 CAQ  H7   H8   H9
CONECT      NAM    2 CAQ  NAZ
CONECT      NAZ    3 CAS  NAM  CAU
CONECT      CAU    3 NAZ  NAL  NAN
CONECT      NAL    3 CAU  CAW  H10
CONECT      CAW    3 NAL  CAJ  CAX
CONECT      CAJ    3 CAW  CAF  H11
CONECT      CAF    3 CAJ  CAG  H12
CONECT      CAG    3 CAF  CAK  H13
CONECT      CAK    3 CAG  CAX  H14
CONECT      CAX    3 CAW  CAK  NAN
CONECT      NAN    2 CAU  CAX
CONECT      H1     1 CAH
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAY
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NAL
CONECT      H11    1 CAJ
CONECT      H12    1 CAF
CONECT      H13    1 CAG
CONECT      H14    1 CAK
CONECT      H6     1 OAC
END   
HET    A9Y             40
HETNAM     A9Y (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-
HETNAM   2 A9Y pyrazol-4-yl]-2-benzofuran-1(3H)-one
FORMUL      A9Y    C19 H14 N4 O3

RESIDUE   A9Z     48
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  N1T  C1'  H7
CONECT      N1T    3 C2'  C5T  N2T
CONECT      C5T    3 N1T  C4T  H8
CONECT      C4T    3 C5T  C6T  N3T
CONECT      C6T    4 C4T  C7T  H9   H10
CONECT      C7T    4 C6T  H11  H12  H13
CONECT      N3T    2 C4T  N2T
CONECT      N2T    2 N1T  N3T
CONECT      C1'    4 C2'  O4'  N9   H14
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H15
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
CONECT      OP3    2 P    H19
xxCONECT      H1     1 OP2
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C5T
CONECT      H9     1 C6T
CONECT      H10    1 C6T
CONECT      H11    1 C7T
CONECT      H12    1 C7T
CONECT      H13    1 C7T
CONECT      H14    1 C1'
CONECT      H15    1 C8
CONECT      H16    1 C2
CONECT      H17    1 N6
CONECT      H18    1 N6
xxCONECT      H19    1 OP3
END   
HET    A9Z             48
HETNAM     A9Z 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'
HETNAM   2 A9Z -(dihydrogen phosphate)
FORMUL      A9Z    C14 H19 N8 O6 P1

RESIDUE    AA     26
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  N9
CONECT      N10    3 C11  C14  H10
CONECT      C11    3 C5   N10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   N10  C13
CONECT      N9     3 C9   H91  H92
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H91    1 N9
CONECT      H92    1 N9
END   
HET    AA              26
HETNAM     AA  9-AMINOACRIDINE
FORMUL      AA     C13 H11 N2 1+

RESIDUE   AA0     73
CONECT      C3     3 C4   C35  H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C33
CONECT      N6     2 C5   C20
CONECT      C9     3 N10  C33  O39
CONECT      N10    3 C9   C11  C20
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21  C28  C24
CONECT      C28    4 N23  C27 H281 H282
CONECT      C27    4 C28  O26 H271 H272
CONECT      O26    2 C27  C25
CONECT      C25    4 O26  C24 H251 H252
CONECT      C24    4 N23  C25 H241 H242
CONECT      C29    3 C13  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C11  C30  C32
CONECT      C20    3 N6   N10  H20
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    3 C5   C9   C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C3   C34  N31
CONECT      C41    4 C40  N31 H411 H412
CONECT      C40    4 C41  N39 H401 H402
CONECT      N31    3 C35  C41  C37
CONECT      N39    3 C40  C38  C43
CONECT      C38    4 N39  C37 H381 H382
CONECT      O39    1 C9
CONECT      C37    4 N31  C38 H371 H372
CONECT      C43    4 N39 H431 H432 H433
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    AA0             73
HETNAM     AA0 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylide
HETNAM   2 AA0 ne-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-
HETNAM   3 AA0 carboxamide
FORMUL      AA0    C30 H33 N7 O3

RESIDUE   AA1     29
CONECT      N3     3 N6  H3N1 H3N2
CONECT      C4     3 O5   N6   C11
CONECT      O5     1 C4
CONECT      N6     3 N3   C4   C7
CONECT      C7     4 N6   C8  H7C1 H7C2
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8   H10
CONECT      C11    4 C4   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    3 C12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AA1             29
HETNAM     AA1 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID
FORMUL      AA1    C8 H14 N2 O5

RESIDUE   AA2     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N19
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6  CL20
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C14  C18  N19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C2   C13  H19
CONECT     CL20    1 C5
CONECT      C21    4 C10  C22  C23  N24
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N24    3 C21 H241 H242
CONECT      C25    4 C16  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C32
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 N27  C31 H321 H322
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 N19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    AA2             62
HETSYN     AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MO
HETSYN   2 AA2 RPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
HETNAM     AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE
FORMUL      AA2    C25 H30 Cl1 N5 O1

RESIDUE   AA3     16
CONECT      N      3 CA   H    HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    AA3             16
HETNAM     AA3 2-AMINOBUTYRIC ACID
FORMUL      AA3    C4 H9 N1 O2

RESIDUE   AA4     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   OE   HD2  HD3
CONECT      OE     2 CD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 OE
CONECT      HXT    1 OXT
END   
HET    AA4             20
HETNAM     AA4 2-AMINO-5-HYDROXYPENTANOIC ACID
FORMUL      AA4    C5 H11 N1 O3

RESIDUE   AA5     43
CONECT      N      2 CA   C4A
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O2     2 C    HO2
CONECT      C2     3 C2A  C3   N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N    C4   H4A
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3     2 C3   HO3
CONECT      O3P    2 P    H3P
CONECT      O4P    2 C5A  P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO2    1 O2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT      H2P    1 O2P
CONECT      HO3    1 O3
xxCONECT      H3P    1 O3P
END   
HET    AA5             43
HETNAM     AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]
HETNAM   2 AA5 METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
FORMUL      AA5    C13 H19 N2 O7 P1 S1

RESIDUE   AA6     34
CONECT      N      3 CA   CN   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  NE
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  OZ
CONECT      CZ1    3 CE1  CE2  OH1
CONECT      OZ     2 CE2  HOZ
CONECT      OH1    2 CZ1  HO1
CONECT      NE     3 CD1  CZ2  HNE
CONECT      CZ2    4 NE   OH2  HZ1  HZ2
CONECT      OH2    2 CZ2  HO2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOZ    1 OZ
CONECT      HO1    1 OH1
CONECT      HNE    1 NE
CONECT      HZ1    1 CZ2
CONECT      HZ2    1 CZ2
CONECT      HO2    1 OH2
CONECT      HXT    1 OXT
END   
HET    AA6             34
HETNAM     AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-ME
HETNAM   2 AA6 THYLAMINO-PROPIONIC ACID
FORMUL      AA6    C11 H16 N2 O5

RESIDUE   AA7     77
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25  H11
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C20  N36 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N11  C24 H251 H252
CONECT      C26    3 C27  C31  N32
CONECT      C27    3 C26  C28  C35
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C27  C34  N36
CONECT      N36    3 C19  C35  H36
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    AA7             77
HETNAM     AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMI
HETNAM   2 AA7 NE
FORMUL      AA7    C33 H40 N4

RESIDUE   AA8     86
CONECT      O6     1 C24
CONECT      C24    3 O6   O5   C23
CONECT      O5     2 C24  H1
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C31  C21
CONECT      C31    4 C22  H3   H4   H5
CONECT      C21    4 C22  C20  H6   H7
CONECT      C20    4 C21  C30  C19  H8
CONECT      C30    4 C20  H9   H10  H11
CONECT      C19    4 C20  O4   C18  H12
CONECT      O4     2 C19  H13
CONECT      C18    4 C19  C29  C17  H14
CONECT      C29    4 C18  H15  H16  H17
CONECT      C17    3 C18  O3   C16
CONECT      O3     1 C17
CONECT      C16    4 C17  C28  C15  H18
CONECT      C28    4 C16  H19  H20  H21
CONECT      C15    3 C16  C14  H22
CONECT      C14    3 C15  C27  C13
CONECT      C27    4 C14  H23  H24  H25
CONECT      C13    3 C14  C12  H26
CONECT      C12    3 C13  C11  H27
CONECT      C11    4 C12  C10  H28  H29
CONECT      C10    4 C11  C26  C9   H30
CONECT      C26    4 C10  H31  H32  H33
CONECT      C9     3 C10  C8   H34
CONECT      C8     3 C9   C25  C7
CONECT      C25    4 C8   H36  H37  H38
CONECT      C7     3 C8   C6   H39
CONECT      C6     3 C7   C5   H40
CONECT      C5     4 C6   O2   C4   H42
CONECT      O2     2 C5   H43
CONECT      C4     4 C5   C3   H44  H45
CONECT      C3     4 C4   C2   H46  H35
CONECT      C2     4 C3   C1   H47  H41
CONECT      C1     3 C2   O1   O1'
CONECT      O1     1 C1
CONECT      O1'    2 C1   H48
CONECT      H1     1 O5
CONECT      H2     1 C23
CONECT      H3     1 C31
CONECT      H4     1 C31
CONECT      H5     1 C31
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C19
CONECT      H13    1 O4
CONECT      H14    1 C18
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C16
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C15
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C13
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C9
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C7
CONECT      H40    1 C6
CONECT      H42    1 C5
CONECT      H43    1 O2
CONECT      H44    1 C4
CONECT      H45    1 C4
CONECT      H46    1 C3
CONECT      H47    1 C2
CONECT      H48    1 O1'
CONECT      H35    1 C3
CONECT      H41    1 C2
END   
HET    AA8             86
HETNAM     AA8 Anguinomycin A, bound form
FORMUL      AA8    C31 H48 O7

RESIDUE   AA9     93
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N36
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C13  O22  C23  H21
CONECT      O22    2 C21  H22
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C35  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C30  C34 H351 H352
CONECT      N36    3 C6   C37  S43
CONECT      C37    3 N36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      S43    4 N36  C44  O45  O46
CONECT      C44    4 S43 H441 H442 H443
CONECT      O45    1 S43
CONECT      O46    1 S43
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    AA9             93
HETNAM     AA9 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXO
HETNAM   2 AA9 ETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYL
HETNAM   3 AA9 AMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
FORMUL      AA9    C35 H47 N5 O5 S1

RESIDUE   AAA     39
CONECT      C1     3 C1A  C2   C6
CONECT      C1A    3 C1   C1B  O1B
CONECT      C1B    4 C1A H1B1 H1B2 H1B3
CONECT      O1B    1 C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C8A  C9   H8
CONECT      C8A    3 C8   N8B  O8B
CONECT      N8B    3 C8A HN81 HN82
CONECT      O8B    1 C8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   BR1  C11
CONECT      BR1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  BR2
CONECT      BR2    1 C14
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     HN81    1 N8B
CONECT     HN82    1 N8B
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    AAA             39
HETNAM     AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
FORMUL      AAA    C17 H16 Br2 N2 O2

RESIDUE   AAB     24
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    AAB             24
HETSYN     AAB ABASIC DEOXYRIBOSE
HETNAM     AAB 2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE
FORMUL      AAB    C5 H11 O7 P1

RESIDUE   AAC     15
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      C3     3 C4   N1   O3
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      N1     3 C2   C3   HN1
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    AAC             15
HETNAM     AAC ACETYLAMINO-ACETIC ACID
FORMUL      AAC    C4 H7 N1 O3

RESIDUE   AAD     45
CONECT      C4'    4 O4'  C3'  C5'  HC4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HC3
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  HC2
CONECT      O2'    2 C2'  HO2
CONECT      C1'    4 O4'  C2'  N9   HC1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3  HC2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N2     3 O2  HN21 HN22
CONECT      O2     2 N2   CB
CONECT      CB     4 O2   CG  HCB1 HCB2
CONECT      CG     4 CB   SD  HCG1 HCG2
CONECT      SD     3 CG   CE   C5'
CONECT      CE     4 SD  HCE1 HCE2 HCE3
CONECT      C5'    4 C4'  SD  HC51 HC52
CONECT      HC4    1 C4'
CONECT      HC3    1 C3'
CONECT      HO3    1 O3'
CONECT      HC2    1 C2'
CONECT      HO2    1 O2'
CONECT      HC1    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC2A    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCE3    1 CE
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
END   
HET    AAD             45
HETSYN     AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSI
HETSYN   2 AAD NE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL
HETSYN   3 AAD )SULFONIUM
HETNAM     AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROX
HETNAM   2 AAD Y-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM
FORMUL      AAD    C13 H21 N6 O4 S1 1+

RESIDUE   AAE     13
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   O8   C9
CONECT      O8     1 C5
CONECT      C9     4 C5   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AAE             13
HETNAM     AAE ACETOACETIC ACID
FORMUL      AAE    C4 H6 O3

RESIDUE   AAF     58
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   N15  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C10  C13
CONECT      C10    4 N8   C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N8   C12 H131 H132
CONECT      C14    4 C10  N18 H141 H142
CONECT      N15    3 C9   C16 HN15
CONECT      C16    3 N15  O17  N19
CONECT      O17    1 C16
CONECT      N18    3 C14 H181 H182
CONECT      N19    3 C16  C20 HN19
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C23  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN15    1 N15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    AAF             58
HETNAM     AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDI
HETNAM   2 AAF N-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]A
HETNAM   3 AAF MINO}BENZOATE
FORMUL      AAF    C20 H29 N5 O4

RESIDUE   AAG     31
CONECT      N1     3 C1   C8   HN1
CONECT      C1     4 N1   C2   C3   HC1
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      N2     3 C5   C6   HN2
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  HN31 HN32
CONECT      N4     2 C6   HN4
CONECT      C3     3 C1   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      C8     3 N1   C9   O4
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      O4     1 C8
CONECT      HN1    1 N1
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      HO2    1 O2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
END   
HET    AAG             31
HETNAM     AAG N-ALPHA-L-ACETYL-ARGININE
FORMUL      AAG    C8 H16 N4 O3

RESIDUE   AAH     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    4 C3   N11 H101 H102
CONECT      N11    3 C10  C12  C17
CONECT      C12    4 N11  P13 H121 H122
CONECT      P13    4 C12  O14  O15  O16
CONECT      O14    1 P13
CONECT      O15    2 P13  HO5
CONECT      O16    2 P13  HO6
CONECT      C17    4 N11  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  HO2
CONECT      O23    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      HO5    1 O15
xxCONECT      HO6    1 O16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO2    1 O22
END   
HET    AAH             42
HETNAM     AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPH
HETNAM   2 AAH ONIC ACID
FORMUL      AAH    C13 H19 N2 O7 P1

RESIDUE   AAI     43
CONECT      C1     3 N2   N5   C13
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   N5   C9
CONECT      N5     2 C1   C4
CONECT      C6     3 C3   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C6   N11  O12
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 C10
CONECT      C13    4 C1   C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17  C19
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C13  C17 H181 H182
CONECT      C19    4 N16  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      H2     1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    AAI             43
HETSYN     AAI 2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxy
HETSYN   2 AAI lic acid amide
HETNAM     AAI trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpipe
HETNAM   2 AAI ridinium
FORMUL      AAI    C16 H22 N4 O1

RESIDUE   AAK     43
CONECT      C12    3 C11  C13  H1
CONECT      C11    3 C12  C10  N
CONECT      O2     1 C7
CONECT      O1     2 C    C1
CONECT      C7     3 O2   C8   N1
CONECT      C8     4 C7   C9   H2   H3
CONECT      C9     4 C8   H4   H5   H6
CONECT      N1     3 C7   C6   C10
CONECT      C6     4 N1   C5   H7   H8
CONECT      C5     4 C6   N    H9   H10
CONECT      C10    3 C11  N1   C15
CONECT      C15    3 C10  C14  H11
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      N      3 C11  C5   C
CONECT      C      3 O1   N    O
CONECT      O      1 C
CONECT      C1     4 O1   C4   C3   C2
CONECT      C4     4 C1   H14  H15  H16
CONECT      C3     4 C1   H17  H18  H19
CONECT      C2     4 C1   H20  H21  H22
CONECT      H1     1 C12
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    AAK             43
HETNAM     AAK ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carb
HETNAM   2 AAK oxylate
FORMUL      AAK    C16 H22 N2 O3

RESIDUE   AAL     21
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    AAL             21
HETSYN     AAL 3,6-ANHYDRO-L-GALACTOSE; 3,6-anhydro-alpha-L-galactose;
HETSYN   2 AAL  3,6-anhydro-galactose
HETNAM     AAL 3,6-anhydro-alpha-L-galactopyranose
FORMUL      AAL    C6 H10 O5

RESIDUE   AAM     37
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    2 C8A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    3 C8A  C5A  C1'
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N7A  O5'  C2'  H1'
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    AAM             37
HETNAM     AAM ALPHA-ADENOSINE MONOPHOSPHATE
FORMUL      AAM    C10 H14 N5 O7 P1

RESIDUE   AAN     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4'  O3'  O4'
CONECT      O3'    1 N4'
CONECT      O4'    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    AAN             20
HETNAM     AAN 2-(4-NITROPHENYL)ACETIC ACID
FORMUL      AAN    C8 H7 N1 O4

RESIDUE   AAO    129
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  H11
CONECT      O3A    2 C3A  H10
CONECT      O4A    2 C4A  H9
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 C2B  O5B  O4H  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H13
CONECT      O3B    2 C3B  H12
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 C2C  O5C  O4G  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      O2C    2 C2C  H6
CONECT      O3C    2 C3C  H7
CONECT      O5C    2 C1C  C5C
CONECT      N4C    3 C4C  C1H  H8
CONECT      C1H    4 N4C  C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H  H15
CONECT      O3H    2 C3H  H14
CONECT      O4H    2 C1B  C4H
CONECT      O7H    2 C7H  H7H
CONECT      C1G    4 C2G  O1G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O1G    2 C1G  C4T
CONECT      O2G    2 C2G  H2
CONECT      O3G    2 C3G  H1
CONECT      O4G    2 C1C  C4G
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G  H6G
CONECT      C1T    4 C2T  O1T  O5T  H1T
CONECT      C2T    4 C1T  C3T  O2T  H2T
CONECT      C3T    4 C2T  C4T  O3T  H3T
CONECT      C4T    4 O1G  C3T  C5T  H4T
CONECT      C5T    4 C4T  C6T  O5T  H5T
CONECT      C6T    4 C5T  O6T H6T1 H6T2
CONECT      O1T    2 C1T  H5
CONECT      O2T    2 C2T  H4
CONECT      O3T    2 C3T  H3
CONECT      O5T    2 C1T  C5T
CONECT      O6T    2 C6T  H6T
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H11    1 O2A
CONECT      H10    1 O3A
CONECT      H9     1 O4A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H13    1 O2B
CONECT      H12    1 O3B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT      H6     1 O2C
CONECT      H7     1 O3C
CONECT      H8     1 N4C
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT      H15    1 O2H
CONECT      H14    1 O3H
CONECT      H7H    1 O7H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H2     1 O2G
CONECT      H1     1 O3G
CONECT      H6G    1 O6G
CONECT      H1T    1 C1T
CONECT      H2T    1 C2T
CONECT      H3T    1 C3T
CONECT      H4T    1 C4T
CONECT      H5T    1 C5T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT      H5     1 O1T
CONECT      H4     1 O2T
CONECT      H3     1 O3T
CONECT      H6T    1 O6T
END   
HET    AAO            129
HETSYN     AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]
HETSYN   2 AAO -5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN
HETSYN   3 AAO O}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
HETNAM     AAO ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      AAO    C37 H63 N1 O28

RESIDUE   AAP     39
CONECT      C      3 CA   O    N
CONECT      CA     4 C    C1   N'   HA
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL2    1 C2
CONECT      CL6    1 C6
CONECT      N'     3 CA   C1'  HN'
CONECT      C1'    3 N'   C2'  C6'
CONECT      C2'    3 C1'  C3'  C'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  CM5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     3 C2'  O'   CM'
CONECT      O'     1 C'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
CONECT      CM5    4 C5' HM51 HM52 HM53
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN'    1 N'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    AAP             39
HETNAM     AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANIL
HETNAM   2 AAP INO)ACETAMIDE
FORMUL      AAP    C17 H16 Cl2 N2 O2

RESIDUE   AAQ     48
CONECT      N1     3 C3   C17  HN1
CONECT      C3     3 N1   C2   C16
CONECT      C2     3 C3   C4   H2
CONECT      C4     3 C2   C5   C19
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 C5   C7   C16
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N2   H8   H8A
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C3   C6   N3
CONECT      N3     2 C16  C17
CONECT      C17    3 N1   N3   N4
CONECT      N4     3 C17  C1   HN4
CONECT      C1     4 N4   H1   H1A  H1B
CONECT      N5     2 C5   C18
CONECT      C18    3 N5   N6   N7
CONECT      N6     3 C18  HN6 HN6A
CONECT      N7     3 C18  C19  HN7
CONECT      C19    3 C4   N7   O1
CONECT      O1     1 C19
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
END   
HET    AAQ             48
HETNAM     AAQ 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-di
HETNAM   2 AAQ hydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      AAQ    C19 H21 N7 O1

RESIDUE   AAR     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    AAR             28
HETNAM     AAR ARGININEAMIDE
FORMUL      AAR    C6 H16 N5 O1 1+

RESIDUE   AAS     26
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   O3   O4
CONECT      C8     4 C7   H81  H82  H83
CONECT      HG     2 C3   O3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 C7   HG
CONECT      O4     1 C7
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C4  HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AAS             26
HETNAM     AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AAS    C8 H10 Hg1 N2 O4 S1

RESIDUE   AAT     58
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB  HCA1 HCA2
CONECT      CB     3 CA   CG   HCB
CONECT      CG     3 CB   SD   C11
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  O2'  C1' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C1'    4 O4'  C2'  N9  H1'C
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 CG   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15 H161 H162
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HCB    1 CB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H1'C    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    AAT             58
HETNAM     AAT S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
FORMUL      AAT    C18 H29 N7 O3 S1

RESIDUE   AAU     86
CONECT      C1     4 O2  H11A H12A H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C46
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C44
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   C31
CONECT      C8     4 N7   C9   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C8   O17  C18  H16
CONECT      O17    2 C16  H17
CONECT      C18    4 C16  N19 H181 H182
CONECT      N19    3 C18  N20  C33
CONECT      N20    3 N19  C21  C31
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  C23  C30
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O26  C27
CONECT      O26    2 C25  H26
CONECT      C27    3 C25  O28  C30
CONECT      O28    2 C27  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      C30    3 C22  C27  H30
CONECT      C31    3 N7   N20  O32
CONECT      O32    1 C31
CONECT      C33    3 N19  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  O41  C42
CONECT      O41    2 C40  H41
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C37  C42  H43
CONECT      C44    3 C5   C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C3   C45  O47
CONECT      O47    2 C46  H47
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 O41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 O47
END   
HET    AAU             86
HETNAM     AAU (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYB
HETNAM   2 AAU ENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN
HETNAM   3 AAU -3-ONE
FORMUL      AAU    C36 H39 N3 O8

RESIDUE   AAV     57
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 N2   C6   H7   H7A
CONECT      C8     3 N5   C9   C31
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  C32
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  H13
CONECT      N14    3 C13  C15  C30
CONECT      C15    3 N14  C16  C28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  C26
CONECT      N18    3 C19  C25  H18
CONECT      C19    3 C17  N18  O20
CONECT      O20    1 C19
CONECT      C22    3 C23  C25  H22
CONECT      C23    3 C22  O24  H23
CONECT      O24    2 C23  N29
CONECT      C25    3 N18  C22  N29
CONECT      C26    3 C17  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C15  C27  C29
CONECT      C29    4 C28 H281 H282 H283
CONECT      N29    2 O24  C25
CONECT      C30    3 N14  O31  C32
CONECT      C31    3 C8   C32  H31
CONECT      O31    1 C30
CONECT      C32    3 C11  C30  C31
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C29
CONECT     H282    1 C29
CONECT     H283    1 C29
CONECT      H31    1 C31
CONECT      H18    1 N18
END   
HET    AAV             57
HETNAM     AAV N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-
HETNAM   2 AAV 4-oxo-quinazolin-3-yl]benzamide
FORMUL      AAV    C24 H24 N6 O3

RESIDUE   AAX     58
CONECT      O29    1 S27
CONECT      S27    4 O29  O28  N30  C6
CONECT      O28    1 S27
CONECT      N30    3 S27  C31  H30
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C34  C33  H32
CONECT      C34    4 C32  C33 H341 H342
CONECT      C33    4 C32  C34 H331 H332
CONECT      C6     3 S27  C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   N9
CONECT      C3     3 C4   C8   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H11 H12A  H13
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O14  N11
CONECT      O14    2 C10  C13
CONECT      C13    3 O14  C12  C15
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C10  C12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  C21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C21    3 C19  C26  C22
CONECT      C26    3 C21  N25  H26
CONECT      N25    2 C26  C24
CONECT      C24    3 N25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    AAX             58
HETNAM     AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDIN
HETNAM   2 AAX YL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
FORMUL      AAX    C25 H24 N4 O4 S1

RESIDUE   AAY     93
CONECT      O52    1 C51
CONECT      C51    3 O52  C53  O50
CONECT      C53    4 C51  C62  C55  H53
CONECT      C62    4 C53 H621 H622 H623
CONECT      C55    4 C53  C58 H551 H552
CONECT      C58    4 C55 H581 H582 H583
CONECT      O50    2 C51  C26
CONECT      C26    4 O50  C28  C24  H26
CONECT      C28    4 C26  C31 H281 H282
CONECT      C31    4 C28  C46  C33  H31
CONECT      C46    4 C31 H461 H462 H463
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C24  C36
CONECT      C24    4 C26  C35  C22  H24
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 C36  C40  H38
CONECT      C40    4 C38  C42  C22  H40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C22    4 C24  C40  C19  H22
CONECT      C19    4 C22  C16 H191 H192
CONECT      C16    4 C19  C2  H161 H162
CONECT      C2     4 C16  N1   C4   H2
CONECT      N1     3 C2   C12  C66
CONECT      C12    3 N1   O13  C9
CONECT      O13    1 C12
CONECT      C9     4 C12  C7   H91 H92A
CONECT      C7     4 C9   O14  C4   H7
CONECT      O14    2 C7   H14
CONECT      C4     4 C2   C7   H41  H42
CONECT      C66    4 N1   C69 H661 H662
CONECT      C69    3 C66  C92  C70
CONECT      C92    3 C69  C90  H92
CONECT      C90    3 C92  C73  H90
CONECT      C73    3 C90  C74  C72
CONECT      C74    3 C73  C85  C75
CONECT      C85    4 C74  O88 H851 H852
CONECT      O88    2 C85  H88
CONECT      C75    3 C74  O80  C76
CONECT      O80    2 C75  C81
CONECT      C81    4 O80 H811 H812 H813
CONECT      C76    3 C75  C78  H76
CONECT      C78    3 C76  C72  H78
CONECT      C72    3 C73  C78  C70
CONECT      C70    3 C69  C72  H70
CONECT      H53    1 C53
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT      H24    1 C24
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H22    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT     H92A    1 C9
CONECT      H7     1 C7
CONECT      H14    1 O14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H92    1 C92
CONECT      H90    1 C90
CONECT     H851    1 C85
CONECT     H852    1 C85
CONECT      H88    1 O88
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H70    1 C70
END   
HET    AAY             93
HETSYN     AAY LFA703
HETNAM     AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-
HETNAM   2 AAY NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHY
HETNAM   3 AAY L-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOA
HETNAM   4 AAY TE
FORMUL      AAY    C37 H49 N1 O6

RESIDUE   AAZ     52
CONECT      O4     1 S3
CONECT      S3     4 O4   O5   C2   C6
CONECT      O5     1 S3
CONECT      C2     4 S3   C1  H21A H22A
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C6     3 S3   C7   C31
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C12
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    3 C9   C31  N13
CONECT      C31    3 C6   C12  H31
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  N15  O18
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C14  C17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C23  C26  N30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C25  C29
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H31    1 C31
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    AAZ             52
HETNAM     AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL
HETNAM   2 AAZ )PHENYL]-1,3-OXAZOL-2-AMINE
FORMUL      AAZ    C23 H21 N3 O4 S1

RESIDUE   AB0     48
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  O17 H201 H202
CONECT      O17    2 C20  C14
CONECT      C14    4 O17  C15  C13  H14
CONECT      C15    4 C14  C10 H151 H152
CONECT      C10    4 C15  O11  C09  H10
CONECT      O11    2 C10  C05
CONECT      C05    4 O11  C06  C04  H05
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  C01  H07
CONECT      C01    3 C07  C02  H01
CONECT      C02    4 C01  O03 H021 H022
CONECT      O03    2 C02  C04
CONECT      C04    4 C05  O03  C08  H04
CONECT      C08    4 C04  O16  C09  H08
CONECT      O16    2 C08  H16
CONECT      C09    4 C10  C08  O12  H09
CONECT      O12    2 C09  C13
CONECT      C13    4 C14  O12  C18  H13
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    3 C18  O23  O24
CONECT      O23    2 C19  H23
CONECT      O24    1 C19
CONECT      H23    1 O23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H13    1 C13
CONECT      H09    1 C09
CONECT      H08    1 C08
CONECT      H16    1 O16
CONECT      H04    1 C04
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H01    1 C01
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H05    1 C05
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AB0             48
HETSYN     AB0 CIGUATOXIN ABC RING FRAGMENT
HETNAM     AB0 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(M
HETNAM   2 AB0 ETHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID
FORMUL      AB0    C16 H24 O8

RESIDUE   AB1     94
CONECT      C1     4 N2   C37  H2   H3
CONECT      C2     4 N1   C37  H4   H5
CONECT      N1     3 C2   C3   C10
CONECT      C3     3 N1   N2   O1
CONECT      N2     3 C1   C3   H8
CONECT      C4     3 C5   C9   C29
CONECT      C5     3 C4   C6   H30
CONECT      C6     3 C5   C7   H31
CONECT      C7     3 C6   C8   H32
CONECT      C8     3 C7   C9   H33
CONECT      C9     3 C4   C8   H34
CONECT      O1     1 C3
CONECT      C10    4 N1   C11  C13  H9
CONECT      C11    3 C10  N3   O2
CONECT      N3     3 C11  C12  H15
CONECT      C12    4 N3   C22  C23  H16
CONECT      C13    4 C10  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H47
CONECT      C15    4 C13  H13  H14  H48
CONECT      O2     1 C11
CONECT      C16    3 C17  C21  H20
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H19
CONECT      C22    4 C12  C20  H17  H18
CONECT      C23    4 C12  C24  H24  H25
CONECT      C24    4 C23  C25  O4   H26
CONECT      C25    4 C24  N4   C29  H27
CONECT      N4     3 C25  C26  H35
CONECT      C26    3 N4   C27  O5
CONECT      C27    4 C26  O3   H36  H37
CONECT      O3     2 C27  C28
CONECT      C28    3 O3   C30  C34
CONECT      O4     2 C24  H1
CONECT      C29    4 C4   C25  H28  H29
CONECT      O5     1 C26
CONECT      C30    3 C28  C31  C36
CONECT      C31    3 C30  C32  H41
CONECT      C32    3 C31  C33  H42
CONECT      C33    3 C32  C34  H43
CONECT      C34    3 C28  C33  C35
CONECT      C35    4 C34  H44  H45  H46
CONECT      C36    4 C30  H38  H39  H40
CONECT      C37    4 C1   C2   H6   H7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H8     1 N2
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H9     1 C10
CONECT      H15    1 N3
CONECT      H16    1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H47    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H48    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H19    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H35    1 N4
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H1     1 O4
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C33
CONECT      H44    1 C35
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H6     1 C37
CONECT      H7     1 C37
END   
HET    AB1             94
HETSYN     AB1 ABT-378; LOPINAVIR
HETNAM     AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-
HETNAM   2 AB1 HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-P
HETNAM   3 AB1 YRIMIDIN-1-YL)-BUTYRAMIDE
FORMUL      AB1    C37 H48 N4 O5

RESIDUE   AB2     88
CONECT      C1     4 O1   H11  H12 H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S1     4 C5   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C8   C12
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    4 N1   C13 H121 H122
CONECT      C13    4 C12  O4   C14  H13
CONECT      O4     2 C13  HO4
CONECT      C14    4 C13  C15  N2   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N2     3 C14  C22  N5
CONECT      C22    3 N2   C23  H22
CONECT      C23    3 C22  C24  N4
CONECT      C24    4 C23  O5  H241 H242
CONECT      O5     2 C24  C25
CONECT      C25    3 O5   O6   N3
CONECT      O6     1 C25
CONECT      N3     3 C25  C26  HN3
CONECT      C26    4 N3   C27  C34  H26
CONECT      C27    4 C26  O7   C28  H27
CONECT      O7     2 C27  HO7
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C26  C29  C33
CONECT      N4     2 C23  N5
CONECT      N5     2 N2   N4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      HO4    1 O4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HO7    1 O7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    AB2             88
HETNAM     AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPH
HETNAM   2 AB2 ENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHY
HETNAM   3 AB2 L (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
FORMUL      AB2    C34 H41 N5 O7 S1

RESIDUE   AB3     38
CONECT      C20    4 C14 H201 H202 H203
CONECT      C14    4 C20  C19  C21  N11
CONECT      C19    4 C14 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      N11    3 C14  N15  C7
CONECT      N15    2 N11  C13
CONECT      C7     3 N11  N3   C4
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   N5   H6
CONECT      N5     2 C6   C2
CONECT      C2     3 N5   N1   C4
CONECT      N1     3 C2  HN11 HN12
CONECT      C4     3 C7   C2   C13
CONECT      C13    3 N15  C4   C18
CONECT      C18    3 C13  C28  C27
CONECT      C28    3 C18  C29  H28
CONECT      C27    3 C18  C30  H27
CONECT      C30    3 C27  C26  H30
CONECT      C26    3 C30  C29  H26
CONECT      C29    3 C28  C26  O33
CONECT      O33    2 C29  H33
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H33    1 O33
END   
HET    AB3             38
HETNAM     AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-Y
HETNAM   2 AB3 L)PHENOL
FORMUL      AB3    C15 H17 N5 O1

RESIDUE   AB4     45
CONECT     CL22    1 C10
CONECT      C10    3CL22  C19  C2
CONECT      C19    3 C10  C23  H19
CONECT      C23    3 C19  C20  H23
CONECT      C20    3 C23 CL24  C7
CONECT     CL24    1 C20
CONECT      C7     3 C20  C2   H7
CONECT      C2     3 C10  C7   S1
CONECT      S1     4 C2   O8   O9   N5
CONECT      O8     1 S1
CONECT      O9     1 S1
CONECT      N5     3 S1   C14  H5
CONECT      C14    3 N5   C12  C21
CONECT      C12    3 C14  C3   H12
CONECT      C21    3 C14  C18  H21
CONECT      C18    3 C21  C11  H18
CONECT      C11    3 C18  O25  C3
CONECT      O25    2 C11  H25
CONECT      C3     3 C12  C11  C4
CONECT      C4     3 C3   C6   C13
CONECT      C6     3 C4   C27  C15
CONECT      C27    3 C6   C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C28  H30
CONECT      C28    3 C30  C15  H28
CONECT      C15    3 C6   C28  C17
CONECT      C17    3 C15  C16  H17
CONECT      C16    3 C17  C13  H16
CONECT      C13    3 C4   C16  O26
CONECT      O26    2 C13  H26
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H7     1 C7
CONECT      H5     1 N5
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H25    1 O25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H26    1 O26
END   
HET    AB4             45
HETNAM     AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENY
HETNAM   2 AB4 L]BENZENESULFONAMIDE
FORMUL      AB4    C22 H15 Cl2 N1 O4 S1

RESIDUE   AB5     29
CONECT      N      4 CA   H0A  H0B  H0C
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      2 C    H4
CONECT      OT     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   B    HE1  HE2
CONECT      B      4 CE   O2   O1   O3
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      O3     2 B    H3
CONECT      H0A    1 N
CONECT      H0B    1 N
CONECT      H0C    1 N
CONECT      HA     1 CA
CONECT      H4     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H3     1 O3
END   
HET    AB5             29
HETNAM     AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      AB5    C6 H16 B1 N1 O5

RESIDUE   AB6     80
CONECT      C11    4 C21  O11  O51  H11
CONECT      C12    4 C22  N12  C62  H12
CONECT      C21    4 C11  C31  N21  H21
CONECT      C22    4 C12  C32 H221 H222
CONECT      C23    3 C24  N12  O36
CONECT      C24    4 C23  C25  O28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 C30  O62 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      C31    4 C21  O31  C41  H3
CONECT      C32    4 C22  N32  C42  H32
CONECT      C33    4 C34  C35 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      O11    2 C11  C42
CONECT      N21    3 C21 H211 H212
CONECT      O31    2 C31  H4
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      N12    3 C12  C23  H5
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 C32  O11  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H1
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C29  C62
CONECT      N31    3 C30  C35  H31
CONECT      C35    4 C33  N31 H11A H12A
CONECT      N35    3 C34 H351 H352
CONECT      O36    1 C23
CONECT      N27    3 C26 H271 H272
CONECT      O28    2 C24  H28
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H3     1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H4     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H5     1 N12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H1     1 O52
CONECT      H62    1 C62
CONECT      H31    1 N31
CONECT     H11A    1 C35
CONECT     H12A    1 C35
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H28    1 O28
END   
HET    AB6             80
HETNAM     AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-
HETNAM   2 AB6 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)
HETNAM   3 AB6 AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
FORMUL      AB6    C21 H44 N6 O9

RESIDUE   AB7     16
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB  HGC1 HGC2 HGC3
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HGC3    1 CG
CONECT      HXT    1 OXT
END   
HET    AB7             16
HETNAM     AB7 ALPHA-AMINOBUTYRIC ACID
FORMUL      AB7    C4 H9 N1 O2

RESIDUE   AB8     91
CONECT      C88    4 O87 H881 H882 H883
CONECT      O87    2 C88  C79
CONECT      C79    3 O87  C80  C77
CONECT      C80    3 C79  O85  C81
CONECT      O85    2 C80  H85
CONECT      C81    3 C80  C83  H81
CONECT      C83    3 C81  C76  H83
CONECT      C77    3 C79  C76  H77
CONECT      C76    3 C83  C77  C73
CONECT      C73    4 C76  N1  H731 H732
CONECT      N1     3 C73  C2   C10
CONECT      C2     4 N1   C62  C4   H2
CONECT      C62    4 C2   C65 H621 H622
CONECT      C65    3 C62  N67  O66
CONECT      N67    3 C65  C69  H67
CONECT      C69    4 N67 H691 H692 H693
CONECT      O66    1 C65
CONECT      C4     4 C2   C7   H41  H42
CONECT      C7     4 C4   O9   C12  H7
CONECT      O9     2 C7   C10
CONECT      C10    3 N1   O9   O11
CONECT      O11    1 C10
CONECT      C12    4 C7   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C20  C36  H18
CONECT      C20    4 C18  C31  C22  H20
CONECT      C31    3 C20  C32  C29
CONECT      C32    3 C31  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    4 C18  C34  C38  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C29    3 C31  C27  H29
CONECT      C27    4 C29  C42  C24  H27
CONECT      C42    4 C27 H421 H422 H423
CONECT      C24    4 C27  C22 H241 H242
CONECT      C22    4 C20  C24  O46  H22
CONECT      O46    2 C22  C47
CONECT      C47    3 O46  O48  C49
CONECT      O48    1 C47
CONECT      C49    4 C47  C58  C51  H49
CONECT      C58    4 C49 H581 H582 H583
CONECT      C51    4 C49  C54 H511 H512
CONECT      C54    4 C51 H541 H542 H543
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H883    1 C88
CONECT      H85    1 O85
CONECT      H81    1 C81
CONECT      H83    1 C83
CONECT      H77    1 C77
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H2     1 C2
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H67    1 N67
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT      H49    1 C49
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    AB8             91
HETSYN     AB8 LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{
HETSYN   2 AB8 2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBA
HETSYN   3 AB8 MOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}- 3,7-DIMETH
HETSYN   4 AB8 YL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER
HETNAM     AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)
HETNAM   2 AB8 -4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL
HETNAM   3 AB8 }ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-
HETNAM   4 AB8 1-YL (2R)-2-METHYLBUTANOATE
FORMUL      AB8    C34 H48 N2 O7

RESIDUE   AB9     78
CONECT      C11    4 C21  O11  O51  H11
CONECT      C12    4 C22  N12  C62  H12
CONECT      C21    4 C11  C31  N21  H21
CONECT      C22    4 C12  C32 H221 H222
CONECT      C23    3 C24  N12  O36
CONECT      C24    4 C23  C25  O28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 C30  O62 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      C31    4 C21  O31  C41  H3
CONECT      C32    4 C22  N32  C42  H32
CONECT      C33    4 C35  N34 H331 H332
CONECT      C35    4 C33  N31 H351 H352
CONECT      O11    2 C11  C42
CONECT      N21    3 C21 H211 H212
CONECT      O31    2 C31  H4
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      N12    3 C12  C23  H5
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 C32  O11  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H1
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C29  C62
CONECT      N31    3 C30  C35  H31
CONECT      N34    3 C33 H341 H342
CONECT      O36    1 C23
CONECT      N27    3 C26 H271 H272
CONECT      O28    2 C24  H28
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H3     1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H4     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H5     1 N12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H1     1 O52
CONECT      H62    1 C62
CONECT      H31    1 N31
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H28    1 O28
END   
HET    AB9             78
HETNAM     AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINO
HETNAM   2 AB9 ETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D
HETNAM   3 AB9 -GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTA
HETNAM   4 AB9 NAMIDE
FORMUL      AB9    C20 H43 N7 O8

RESIDUE   ABA     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     4 CB   HG1  HG3  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
END   
HET    ABA             16
HETNAM     ABA ALPHA-AMINOBUTYRIC ACID
FORMUL      ABA    C4 H9 N1 O2

RESIDUE   ABB     57
CONECT      N1     3 C54  C53  C1
CONECT      C54    4 N1   C51 H541 H542
CONECT      C53    4 N1   C52  CP  HC53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C54  C52  O1  HC51
CONECT      CP     3 C53  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      O      1 C
CONECT      N5     2 C5   C61
CONECT      C5     3 N5   S5   C
CONECT      S5     2 C5   C62
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64 HC63
CONECT      C64    3 C63  C65 HC64
CONECT      C65    3 C64  C66 HC65
CONECT      C66    3 C61  C65 HC66
CONECT      O1     2 C51  HO1
CONECT      C1     3 N1   C2   O2
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      O2     1 C1
CONECT      C      3 CA   O    C5
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     HC53    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     HC51    1 C51
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HC63    1 C63
CONECT     HC64    1 C64
CONECT     HC65    1 C65
CONECT     HC66    1 C66
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
END   
HET    ABB             57
HETNAM     ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-
HETNAM   2 ABB (2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDIN
HETNAM   3 ABB ECARBOXAMIDE
FORMUL      ABB    C20 H26 N6 O4 S1

RESIDUE   ABC    127
CONECT      C1G    4 C2G  O5G  O4H  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G H6G1 H6G2 H6G3
CONECT      O5G    2 C1G  C5G
CONECT      O2G    2 C2G HO2G
CONECT      O3G    2 C3G HO3G
CONECT      O4G    2 C4G HO4G
CONECT      C1H    4 C2H  O5H  O4I  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  C6H  O5H  H5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O5H    2 C1H  C5H
CONECT      O2H    2 C2H HHO2
CONECT      O3H    2 C3H HHO3
CONECT      O4H    2 C1G  C4H
CONECT      O6H    2 C6H HHO6
CONECT      C1I    4 C2I  C7I  N1J  H1I
CONECT      C2I    4 C1I  C3I  O2I  H2I
CONECT      C3I    4 C2I  C4I  O3I  H3I
CONECT      C4I    4 C3I  C5I  O4I  H4I
CONECT      C5I    3 C4I  C6I  C7I
CONECT      C6I    4 C5I  O6I H6I1 H6I2
CONECT      C7I    3 C1I  C5I  H7I
CONECT      O2I    2 C2I HO2I
CONECT      O3I    2 C3I HO3I
CONECT      O4I    2 C1H  C4I
CONECT      O6I    2 C6I HO6I
CONECT      C1J    4 C2J  O5J  O4K  H1J
CONECT      C2J    4 C1J  C3J  O2J  H2J
CONECT      C3J    4 C2J  C4J  O3J  H3J
CONECT      C4J    4 C3J  C5J  N1J  H4J
CONECT      C5J    4 C4J  C6J  O5J  H5J
CONECT      C6J    4 C5J H6J1 H6J2 H6J3
CONECT      O5J    2 C1J  C5J
CONECT      O2J    2 C2J HO2J
CONECT      O3J    2 C3J HO3J
CONECT      N1J    3 C1I  C4J  HN1
CONECT      C1K    4 C2K  O5K  O4L  H1K
CONECT      C2K    4 C1K  C3K  O2K  H2K
CONECT      C3K    4 C2K  C4K  O3K  H3K
CONECT      C4K    4 C3K  C5K  O4K  H4K
CONECT      C5K    4 C4K  C6K  O5K  H5K
CONECT      C6K    4 C5K  O6K H6K1 H6K2
CONECT      O5K    2 C1K  C5K
CONECT      O2K    2 C2K HO2K
CONECT      O3K    2 C3K HO3K
CONECT      O4K    2 C1J  C4K
CONECT      O6K    2 C6K HO6K
CONECT      C1L    4 C2L  O5L  O1L  H1L
CONECT      C2L    4 C1L  C3L  O2L  H2L
CONECT      C3L    4 C2L  C4L  O3L  H3L
CONECT      C4L    4 C3L  C5L  O4L  H4L
CONECT      C5L    4 C4L  C6L  O5L  H5L
CONECT      C6L    4 C5L H6L1 H6L2 H6L3
CONECT      O5L    2 C1L  C5L
CONECT      O2L    2 C2L HO2L
CONECT      O3L    2 C3L HO3L
CONECT      O4L    2 C1K  C4L
CONECT      O1L    2 C1L HO1L
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
CONECT     HO2G    1 O2G
CONECT     HO3G    1 O3G
CONECT     HO4G    1 O4G
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HHO2    1 O2H
CONECT     HHO3    1 O3H
CONECT     HHO6    1 O6H
CONECT      H1I    1 C1I
CONECT      H2I    1 C2I
CONECT      H3I    1 C3I
CONECT      H4I    1 C4I
CONECT     H6I1    1 C6I
CONECT     H6I2    1 C6I
CONECT      H7I    1 C7I
CONECT     HO2I    1 O2I
CONECT     HO3I    1 O3I
CONECT     HO6I    1 O6I
CONECT      H1J    1 C1J
CONECT      H2J    1 C2J
CONECT      H3J    1 C3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H6J3    1 C6J
CONECT     HO2J    1 O2J
CONECT     HO3J    1 O3J
CONECT      HN1    1 N1J
CONECT      H1K    1 C1K
CONECT      H2K    1 C2K
CONECT      H3K    1 C3K
CONECT      H4K    1 C4K
CONECT      H5K    1 C5K
CONECT     H6K1    1 C6K
CONECT     H6K2    1 C6K
CONECT     HO2K    1 O2K
CONECT     HO3K    1 O3K
CONECT     HO6K    1 O6K
CONECT      H1L    1 C1L
CONECT      H2L    1 C2L
CONECT      H3L    1 C3L
CONECT      H4L    1 C4L
CONECT      H5L    1 C5L
CONECT     H6L1    1 C6L
CONECT     H6L2    1 C6L
CONECT     H6L3    1 C6L
CONECT     HO2L    1 O2L
CONECT     HO3L    1 O3L
CONECT     HO1L    1 O1L
END   
HET    ABC            127
HETNAM     ABC MODIFIED ACARBOSE HEXASACCHARIDE
FORMUL      ABC    C37 H63 N1 O26

RESIDUE   ABD    129
CONECT      C2L    4 C3L  C1L  O2L  H2L
CONECT      C3L    4 C2L  C4L  O3L  H3L
CONECT      C4L    4 C3L  C5L  O4L  H4L
CONECT      C5L    4 C4L  C6L  O5L  H5L
CONECT      C6L    4 C5L  O6L H6L1 H6L2
CONECT      C1L    4 C2L  O1L  O5L  H1L
CONECT      O1L    2 C1L HO1L
CONECT      O2L    2 C2L HO2L
CONECT      O3L    2 C3L HO3L
CONECT      O4L    2 C4L  C1K
CONECT      O5L    2 C5L  C1L
CONECT      O6L    2 C6L HO6L
CONECT      C1K    4 O4L  C2K  O5K  H1K
CONECT      C2K    4 C1K  C3K  O2K  H2K
CONECT      C3K    4 C2K  C4K  O3K  H3K
CONECT      C4K    4 C3K  C5K  O4K  H4K
CONECT      C5K    4 C4K  C6K  O5K  H5K
CONECT      C6K    4 C5K  O6K H6K1 H6K2
CONECT      O2K    2 C2K HO2K
CONECT      O3K    2 C3K HO3K
CONECT      O4K    2 C4K  C1J
CONECT      O5K    2 C1K  C5K
CONECT      O6K    2 C6K HO6K
CONECT      C1J    4 O4K  C2J  O5J  H1J
CONECT      C2J    4 C1J  O2J  C3J  H2J
CONECT      O2J    2 C2J HO2J
CONECT      C3J    4 C2J  O3J  C4J  H3J
CONECT      O3J    2 C3J HO3J
CONECT      C4J    4 C3J  C5J  N1J  H4J
CONECT      C5J    4 C4J  O5J  C6J  H5J
CONECT      O5J    2 C1J  C5J
CONECT      C6J    4 C5J H6J1 H6J2 H6J3
CONECT      N1J    3 C4J  C1I HN1J
CONECT      C1I    4 N1J  C2I  O5I  H1I
CONECT      C2I    4 C1I  C3I  O2I  H2I
CONECT      C3I    4 C2I  C4I  O3I  H3I
CONECT      C4I    4 C3I  C5I  O4I  H4I
CONECT      C5I    4 C4I  C6I  O5I  H5I
CONECT      C6I    4 C5I  O6I H6I1 H6I2
CONECT      O2I    2 C2I HO2I
CONECT      O3I    2 C3I HO3I
CONECT      O4I    2 C4I  C1H
CONECT      O5I    2 C1I  C5I
CONECT      O6I    2 C6I HO6I
CONECT      C1H    4 O4I  C2H  O5H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  C6H  O5H  H5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O2H    2 C2H HO2H
CONECT      O3H    2 C3H HO3H
CONECT      O4H    2 C4H  C1G
CONECT      O5H    2 C1H  C5H
CONECT      O6H    2 C6H HO6H
CONECT      C1G    4 O4H  C2G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O2G    2 C2G HO2G
CONECT      O3G    2 C3G HO3G
CONECT      O4G    2 C4G HOG4
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G HO6G
CONECT      H2L    1 C2L
CONECT      H3L    1 C3L
CONECT      H4L    1 C4L
CONECT      H5L    1 C5L
CONECT     H6L1    1 C6L
CONECT     H6L2    1 C6L
CONECT      H1L    1 C1L
CONECT     HO1L    1 O1L
CONECT     HO2L    1 O2L
CONECT     HO3L    1 O3L
CONECT     HO6L    1 O6L
CONECT      H1K    1 C1K
CONECT      H2K    1 C2K
CONECT      H3K    1 C3K
CONECT      H4K    1 C4K
CONECT      H5K    1 C5K
CONECT     H6K1    1 C6K
CONECT     H6K2    1 C6K
CONECT     HO2K    1 O2K
CONECT     HO3K    1 O3K
CONECT     HO6K    1 O6K
CONECT      H1J    1 C1J
CONECT      H2J    1 C2J
CONECT     HO2J    1 O2J
CONECT      H3J    1 C3J
CONECT     HO3J    1 O3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H6J3    1 C6J
CONECT     HN1J    1 N1J
CONECT      H1I    1 C1I
CONECT      H2I    1 C2I
CONECT      H3I    1 C3I
CONECT      H4I    1 C4I
CONECT      H5I    1 C5I
CONECT     H6I1    1 C6I
CONECT     H6I2    1 C6I
CONECT     HO2I    1 O2I
CONECT     HO3I    1 O3I
CONECT     HO6I    1 O6I
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HO2H    1 O2H
CONECT     HO3H    1 O3H
CONECT     HO6H    1 O6H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     HO2G    1 O2G
CONECT     HO3G    1 O3G
CONECT     HOG4    1 O4G
CONECT     HO6G    1 O6G
END   
HET    ABD            129
HETNAM     ABD ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      ABD    C36 H63 N1 O29

RESIDUE   ABE     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    ABE             22
HETSYN     ABE alpha-D-Abequose; 3,6-dideoxy-alpha-D-xylo-hexopyranose
HETSYN   2 ABE ; 3,6-dideoxy-alpha-D-gulopyranose; 3,6-dideoxy-alpha-D
HETSYN   3 ABE -galactopyranose; 3-deoxy-alpha-D-fucopyranose; D-Abequ
HETSYN   4 ABE ose; Abequose
HETNAM     ABE alpha-D-Abequopyranose
FORMUL      ABE    C6 H12 O4

RESIDUE   ABF     25
CONECT      C1     4 O4   C2   O1   H1
CONECT      O4     2 C1   C4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P'
CONECT      P'     4 O5   O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'   HO'
CONECT      O3X    2 P'   HOA
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      HO'    1 O2X
xxCONECT      HOA    1 O3X
CONECT      HO1    1 O1
END   
HET    ABF             25
HETSYN     ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE; 5-O-phosphono-beta
HETSYN   2 ABF -D-arabinose; 5-O-phosphono-D-arabinose; 5-O-phosphono-
HETSYN   3 ABF arabinose
HETNAM     ABF 5-O-phosphono-beta-D-arabinofuranose
FORMUL      ABF    C5 H11 O8 P1

RESIDUE   ABG     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      C3B    4 PG   PB  H3B2 H3B1
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H62  H61
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
CONECT     H3B2    1 C3B
CONECT     H3B1    1 C3B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
END   
HET    ABG             49
HETNAM     ABG ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE
FORMUL      ABG    C11 H18 N5 O12 P3

RESIDUE   ABH     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C   HOT1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD   B   HCE1 HCE2
CONECT      B      4 CE   O2   O1   O3
CONECT      O2     2 B    HO2
CONECT      O1     2 B    HO1
CONECT      O3     2 B    HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HOT1    1 OT
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    ABH             28
HETNAM     ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      ABH    C6 H15 B1 N1 O5 1-

RESIDUE   ABI     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 N3   N4   HC8
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
END   
HET    ABI             21
HETNAM     ABI 5-AMIDINO-BENZIMIDAZOLE
FORMUL      ABI    C8 H9 N4 1+

RESIDUE   ABJ     35
CONECT      C19    4 C14 H191 H192 H193
CONECT      C14    4 C19  C20  N11  H14
CONECT      C20    4 C14 H201 H202 H203
CONECT      N11    3 C14  N15  C7
CONECT      N15    2 N11  C13
CONECT      C7     3 N11  N3   C4
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   N5   H6
CONECT      N5     2 C6   C2
CONECT      C2     3 N5   N1   C4
CONECT      N1     3 C2  H11N H12N
CONECT      C4     3 C7   C2   C13
CONECT      C13    3 N15  C4   C18
CONECT      C18    3 C13  C28  C27
CONECT      C28    3 C18  C29  H28
CONECT      C27    3 C18  C30  H27
CONECT      C30    3 C27  C26  H30
CONECT      C26    3 C30  C29  H26
CONECT      C29    3 C28  C26  O33
CONECT      O33    2 C29  H33
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H33    1 O33
END   
HET    ABJ             35
HETNAM     ABJ 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDI
HETNAM   2 ABJ N-3-YL]PHENOL
FORMUL      ABJ    C14 H15 N5 O1

RESIDUE   ABK     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   FG1  FG2  HG
CONECT      FG1    1 CG
CONECT      FG2    1 CG
CONECT      O12    1 C1
CONECT      C2     3 O21  O22  C1
CONECT      O21    2 C2   HO2
CONECT      O22    1 C2
CONECT      C1     3 CA   O12  C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HO2    1 O21
END   
HET    ABK             18
HETNAM     ABK 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID
FORMUL      ABK    C5 H7 F2 N1 O3

RESIDUE   ABL     44
CONECT      C1A    3 O1A  C2A  N5
CONECT      O1A    1 C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O1   C5A  H4A
CONECT      O1     2 C4A  C1
CONECT      C5A    4 C4A  N5   C6A  H5A
CONECT      N5     3 C1A  C5A  HN5
CONECT      C6A    4 C5A  O6A  H6   H6A
CONECT      O6A    2 C6A HO6A
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      HN5    1 N5
CONECT      H6     1 C6A
CONECT      H6A    1 C6A
CONECT     HO6A    1 O6A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    ABL             44
HETSYN     ABL 5-amino-5-deoxy-cellobiono-1,5-lactam; (2R,3R,4R,5R)-4,
HETSYN   2 ABL 5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-
HETSYN   3 ABL D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymeth
HETSYN   4 ABL yl)-6-oxopiperidin-3-yl D-glucoside; (2R,3R,4R,5R)-4,5-
HETSYN   5 ABL dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucosi
HETSYN   6 ABL de
HETNAM     ABL (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopipe
HETNAM   2 ABL ridin-3-yl beta-D-glucopyranoside
FORMUL      ABL    C12 H21 N1 O10

RESIDUE   ABM     39
CONECT      P      4 CM   O2P  O3P  O5'
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ABM             39
HETSYN     ABM ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
HETNAM     ABM METHYL PHOSPHONIC ACID ADENOSINE ESTER
FORMUL      ABM    C11 H16 N5 O6 P1

RESIDUE   ABN     17
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ABN             17
HETNAM     ABN BENZYLAMINE
FORMUL      ABN    C7 H9 N1

RESIDUE   ABO     43
CONECT      C18    4 O17 H181 H182 H183
CONECT      O17    2 C18  C12
CONECT      C12    3 O17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  O16  C14
CONECT      O16    2 C13  H16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  C8
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   C2
CONECT      C4     3 C9   C5   N3
CONECT      N3     3 C4   N1   H3
CONECT      N1     2 N3   C2
CONECT      C2     3 C5   N1   C19
CONECT      C19    3 C2   N21  N20
CONECT      N21    3 C19  C22  H21
CONECT      C22    3 N21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  N20
CONECT      N20    2 C19  C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 C11
CONECT      H16    1 O16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H21    1 N21
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    ABO             43
HETNAM     ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYP
HETNAM   2 ABO HENOL
FORMUL      ABO    C21 H16 N4 O2

RESIDUE   ABP     42
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ABP             42
HETNAM     ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE
FORMUL      ABP    C10 H14 Br1 N5 O10 P2

RESIDUE   ABQ     58
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C13  N25  H5
CONECT      C6     3 C15  N25  H6
CONECT      C7     3 C10  N29  H7
CONECT      C8     3 N26  N27  H8
CONECT      C9     3 C10  C14  C16
CONECT      C10    3 C7   C9   C17
CONECT      C11    3 C1   C2   C20
CONECT      C12    3 C3   C4   F34
CONECT      C13    3 C5   C17  N28
CONECT      C14    3 C9   N26  N29
CONECT      C15    3 C6   N28  N31
CONECT      C16    3 C9   N27  N30
CONECT      C17    3 C10  C13  O32
CONECT      C18    4 C20  O33  H18 H18A
CONECT      C19    4 C21  O33  H19 H19A
CONECT      C20    4 C11  C18  C21  H20
CONECT      C21    4 C19  C20  N31  H21
CONECT      C22    4 C24  H22 H22A H22B
CONECT      C23    4 C24  H23 H23A H23B
CONECT      C24    4 C22  C23  N29  H24
CONECT      N25    2 C5   C6
CONECT      N26    2 C8   C14
CONECT      N27    2 C8   C16
CONECT      N28    2 C13  C15
CONECT      N29    3 C7   C14  C24
CONECT      N30    3 C16 HN30 HN3A
CONECT      N31    3 C15  C21 HN31
CONECT      O32    1 C17
CONECT      O33    2 C18  C19
CONECT      F34    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT     HN31    1 N31
END   
HET    ABQ             58
HETNAM     ABQ [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y
HETNAM   2 ABQ l](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]a
HETNAM   3 ABQ mino}pyrazin-2-yl)methanone
FORMUL      ABQ    C24 H24 F1 N7 O2

RESIDUE   ABR     53
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB   H6
CONECT      CA     4 OA   CB   CS6  HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 N6   CA   HB1  HB2
CONECT      CS6    3 CA   CS1  CS5
CONECT      CS1    3 CS6  CS2  HS1
CONECT      CS5    3 CS6  CS4  HS5
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS4    3 CS5  CS3  HS4
CONECT      CS3    3 CS2  CS4  HS3
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS1    1 CS1
CONECT      HS5    1 CS5
CONECT      HS2    1 CS2
CONECT      HS4    1 CS4
CONECT      HS3    1 CS3
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ABR             53
HETNAM     ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO
HETNAM   2 ABR NOPHOSPHATE
FORMUL      ABR    C18 H22 N5 O7 P1

RESIDUE   ABS     53
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB   H6
CONECT      CA     4 OA   CB   CS6  HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 N6   CA   HB1  HB2
CONECT      CS6    3 CA   CS1  CS5
CONECT      CS1    3 CS6  CS2  HS1
CONECT      CS5    3 CS6  CS4  HS5
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS4    3 CS5  CS3  HS4
CONECT      CS3    3 CS2  CS4  HS3
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS1    1 CS1
CONECT      HS5    1 CS5
CONECT      HS2    1 CS2
CONECT      HS4    1 CS4
CONECT      HS3    1 CS3
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ABS             53
HETNAM     ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO
HETNAM   2 ABS NOPHOSPHATE
FORMUL      ABS    C18 H22 N5 O7 P1

RESIDUE   ABT     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  B1A  O2A  O5'
CONECT      B1A    2 PA   HBA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT      HBA    1 B1A
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
END   
HET    ABT             48
HETNAM     ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHAT
HETNAM   2 ABT E
FORMUL      ABT    C10 H17 B1 N5 O12 P3

RESIDUE   ABU     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    ABU             16
HETSYN     ABU GAMMA(AMINO)-BUTYRIC ACID
HETNAM     ABU GAMMA-AMINO-BUTANOIC ACID
FORMUL      ABU    C4 H9 N1 O2

RESIDUE   ABV     16
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C5   C7
CONECT      S1     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   S1   C5
CONECT      C7     3 N1   S1   N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    ABV             16
HETSYN     ABV 2-Aminobenzothiazole
HETNAM     ABV 1,3-benzothiazol-2-amine
FORMUL      ABV    C7 H6 N2 S1

RESIDUE   ABW     44
CONECT      C1     4 C13  C4   C14  H1
CONECT      C13    4 C1   O6   C8   H13
CONECT      O6     2 C13  C3
CONECT      C3     4 O6   C4   C5   H3
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      N2     3 C6   C8   HN2
CONECT      C6     3 N2   C7   O4
CONECT      C7     4 C6   H71  H72  H73
CONECT      O4     1 C6
CONECT      C8     4 C13  N2   C2   H8
CONECT      C2     4 C8   C9   H21  H22
CONECT      C9     4 C2   C10  C15  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C15    4 C9  H151 H152 H153
CONECT      C14    3 C1   O3   O5
CONECT      O3     1 C14
CONECT      O5     2 C14  C16
CONECT      C16    4 O5  H161 H162 H163
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ABW             44
HETNAM     ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEO
HETNAM   2 ABW XY-4-(METHOXYCARBONYL)PENTONIC ACID
FORMUL      ABW    C14 H23 N1 O6

RESIDUE   ABX     45
CONECT      C1     4 C2   C4   C13  H1
CONECT      C2     4 C1   N1   C8   H2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      N2     3 C6   C8   HN2
CONECT      C6     3 N2   C7   O3
CONECT      C7     4 C6   H71  H72  H73
CONECT      O3     1 C6
CONECT      C8     4 C2   N2   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C1   O4   O5
CONECT      O4     1 C13
CONECT      O5     2 C13  C14
CONECT      C14    4 O5  H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    ABX             45
HETNAM     ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PR
HETNAM   2 ABX OLINE
FORMUL      ABX    C14 H24 N2 O5

RESIDUE   ABY     51
CONECT      C7'    4 O4' H7'1 H7'2 H7'3
CONECT      O4'    2 C7'  C4'
CONECT      C4'    3 O4'  C5'  C3'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C6'  C2'  C'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C'     4 C1'  SG2  H'1  H'2
CONECT      SG2    2 C'   CB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  N1  HA11 HA12
CONECT      N1     3 CA1 HN11 HN12
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA2    1 CA2
CONECT      HN2    1 N2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    ABY             51
HETNAM     ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYC
HETNAM   2 ABY INE
FORMUL      ABY    C17 H25 N3 O5 S1

RESIDUE   ABZ     41
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C2     3 C1   C3   C25
CONECT      N10    3 C3   C26  H10
CONECT      C3     3 C2   N10  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL
CONECT      C25    3 C2   C26  H25
CONECT      C8     3 C7   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N2
CONECT      N5     3 C9   C11  HN5
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10 HN41 HN42
CONECT      N3     2 C8   C10
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      C26    3 N10  C25  H26
CONECT      CL     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 N10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H25    1 C25
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H26    1 C26
END   
HET    ABZ             41
HETNAM     ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIA
HETNAM   2 ABZ ZIN-2-YLAMINO]-BENZONITRILE
FORMUL      ABZ    C19 H14 Cl1 N7

RESIDUE   AC0     17
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   C1
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    AC0             17
HETSYN     AC0 ACETOPHENONE
HETNAM     AC0 1-PHENYLETHANONE
FORMUL      AC0    C8 H8 O1

RESIDUE   AC1     45
CONECT      C1     4 C2   O5   O1   H1
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3   H2
CONECT      C4A    4 C3B  O4   C5B  HC4
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4A  C5   H4
CONECT      N4A    3 C4   C1B  HN4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1B    4 N4A  C2B  C7B HCB1
CONECT      C2B    4 C1B  O2B  C3B HCB2
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C4A  C2B  O3B HCB3
CONECT      O3B    2 C3B HOB3
CONECT      O4     2 C4A  HO4
CONECT      C5B    3 C4A  C7B  C6B
CONECT      C7B    3 C1B  C5B  HC7
CONECT      C6B    4 C5B  O6B HC61 HC62
CONECT      O6B    2 C6B HO6B
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HC4    1 C4A
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN4    1 N4A
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     HCB1    1 C1B
CONECT     HCB2    1 C2B
CONECT     HO2B    1 O2B
CONECT     HCB3    1 C3B
CONECT     HOB3    1 O3B
CONECT      HO4    1 O4
CONECT      HC7    1 C7B
CONECT     HC61    1 C6B
CONECT     HC62    1 C6B
CONECT     HO6B    1 O6B
CONECT      HO1    1 O1
END   
HET    AC1             45
HETSYN     AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2
HETSYN   2 AC1 -ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL; 4,6-dideoxy-4
HETSYN   3 AC1 -{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cycl
HETSYN   4 AC1 ohex-2-en-1-yl]amino}-alpha-D-glucose; 4,6-dideoxy-4-{[
HETSYN   5 AC1 (1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohe
HETSYN   6 AC1 x-2-en-1-yl]amino}-D-glucose; 4,6-dideoxy-4-{[(1S,4R,5S
HETSYN   7 AC1 ,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-
HETSYN   8 AC1 yl]amino}-glucose
HETNAM     AC1 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydro
HETNAM   2 AC1 xymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranos
HETNAM   3 AC1 e
FORMUL      AC1    C13 H23 N1 O8

RESIDUE   AC2     27
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O1' H2'1 H2'2
CONECT      O1'    2 C2'  C1'
CONECT      C1'    4 O1'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO'3    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AC2             27
HETNAM     AC2 9-HYROXYETHOXYMETHYLGUANINE
FORMUL      AC2    C8 H11 N5 O3

RESIDUE   AC4     37
CONECT      O5     1 C6
CONECT      C6     3 O5   N2   C3A
CONECT      N2     3 C6   H11  H12
CONECT      C3A    3 C6   C7A  N1
CONECT      C7A    3 C3A  N3   N
CONECT      N3     3 C7A  H9   H10
CONECT      N1     2 C3A  C5
CONECT      C5     3 N1   N    H13
CONECT      N      3 C7A  C5   C1
CONECT      C1     4 N    C2   O    H2
CONECT      C2     4 C1   C3   O1   H3
CONECT      C3     4 C2   O2   C    H4
CONECT      O2     2 C3   H5
CONECT      O1     2 C2   H1
CONECT      O      2 C1   C
CONECT      C      4 C3   O    C4   H6
CONECT      C4     4 C    O3   H7   H8
CONECT      O3     2 C4   P
CONECT      P      4 O3   OP1  O4   OP2
CONECT      OP1    1 P
CONECT      O4     2 P    H14
CONECT      OP2    2 P    H15
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H13    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H1     1 O1
CONECT      H6     1 C
CONECT      H7     1 C4
CONECT      H8     1 C4
xxCONECT      H14    1 O4
xxCONECT      H15    1 OP2
END   
HET    AC4             37
HETSYN     AC4 AICAR
HETNAM     AC4 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE
FORMUL      AC4    C9 H15 N4 O8 P1

RESIDUE   AC5     20
CONECT      N      3 CA   H    HN2
CONECT      O      1 C
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 O    CA   OXT
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      OXT    2 C    HXT
CONECT      CG1    4 CB1  CG2 HG11 HG12
CONECT      CG2    4 CB2  CG1 HG21 HG22
CONECT      H      1 N
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
END   
HET    AC5             20
HETSYN     AC5 CYCLO-LEUCINE
HETNAM     AC5 1-AMINOCYCLOPENTANECARBOXYLIC ACID
FORMUL      AC5    C6 H11 N1 O2

RESIDUE   AC6     18
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     1 C7
CONECT      C7     3 C4   O2   C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    AC6             18
HETNAM     AC6 P-HYDROXYACETOPHENONE
FORMUL      AC6    C8 H8 O2

RESIDUE   AC7     63
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C3   C22
CONECT      C2     3 C1   C3   C7
CONECT      O2     2 C10  C23
CONECT      C3     3 O1   C2   C4
CONECT      O3     2 C20  C21
CONECT      C4     3 C3   C5   C77
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C7   C24
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 C2   O5   O35
CONECT      O7     2 C16  C25
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C17  H9
CONECT      C10    3 O2   C11  C15
CONECT      C11    3 C10  C12  C82
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 O7   C15  O36
CONECT      C17    4 C9   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 O3   C19  O37
CONECT      C21    4 O3   H21 H21A H21B
CONECT      C22    4 O1   H22 H22A H22B
CONECT      C23    4 O2   H23 H23A H23B
CONECT      C24    4 O5   H24 H24A H24B
CONECT      C25    4 O7   H25 H25A H25B
CONECT      O35    1 C7
CONECT      O36    1 C16
CONECT      O37    1 C20
CONECT      N69    1 C77
CONECT      N74    1 C82
CONECT      C77    2 C4   N69
CONECT      C82    2 C11  N74
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    AC7             63
HETNAM     AC7 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-
HETNAM   2 AC7 cyano-6-methoxybenzoate)
FORMUL      AC7    C27 H26 N2 O8

RESIDUE   AC8     89
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C2P HS1P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  P4C
CONECT      O2C    1 P4C
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O3C    2 P4C HO3C
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O4C    2 P4C HO4C
CONECT      P4C    4 O2B  O2C  O3C  O4C
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3B HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    2 P3B HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H1B    1 C1B
CONECT     HS1P    1 S1P
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
xxCONECT     HO3C    1 O3C
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
xxCONECT     HO4C    1 O4C
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    AC8             89
HETNAM     AC8 [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosph
HETNAM   2 AC8 onooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-d
HETNAM   3 AC8 imethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propy
HETNAM   4 AC8 l}amino)butyl dihydrogen diphosphate
FORMUL      AC8    C21 H37 N7 O19 P4 S1

RESIDUE   AC9     43
CONECT      O1     2 CR   C1
CONECT      O2     2 CR   C3
CONECT      O3     2 CR   C6
CONECT      O4     2 CR   C8
CONECT      O5     2 CR   C11
CONECT      O6     2 CR   C13
CONECT      C1     3 O1   C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 O2   C2   C5
CONECT      C4     4 C1   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     3 O3   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O4   C7   C10
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 O5   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O6   C12  C15
CONECT      C14    4 C11 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AC9             43
HETNAM     AC9 TRISACETYLACETONATOCHROMIUM(III)
FORMUL      AC9    C15 H21 Cr1 O6

RESIDUE   ACA     22
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    ACA             22
HETSYN     ACA AMINOCAPROIC ACID
HETNAM     ACA 6-AMINOHEXANOIC ACID
FORMUL      ACA    C6 H13 N1 O2

RESIDUE   ACB     19
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   C4   HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      C4     4 CB   H41  H42  H43
CONECT      OD2    2 CG   HD2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HD2    1 OD2
END   
HET    ACB             19
HETSYN     ACB (3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID
HETNAM     ACB 3-METHYL-BETA-D-ASPARTIC ACID
FORMUL      ACB    C5 H9 N1 O4

RESIDUE   ACC     48
CONECT      C1     3 N2   C3   O6
CONECT      N2     3 C1   C4   H2
CONECT      C3     4 C1   N7   C35  H3
CONECT      C4     4 N2   C5   C23  H4
CONECT      C5     4 C4   S41  H52  H51
CONECT      O6     1 C1
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   C9   O27
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C13 H102 H101
CONECT      C13    4 C10  C16 H132 H131
CONECT      C16    4 C13  N19  C20  H16
CONECT      N19    4 C16 H193 H192 H191
CONECT      C20    3 C16  O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      C23    3 C4   O25  O26
CONECT      O25    2 C23  H25
CONECT      O26    1 C23
CONECT      O27    1 C8
CONECT      C35    4 C3   S37 H352 H351
CONECT      S37    2 C35  H37
CONECT      S41    2 C5   C42
CONECT      C42    4 S41 H423 H422 H421
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H7     1 N7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT     H193    1 N19
CONECT     H192    1 N19
CONECT     H191    1 N19
CONECT      H21    1 O21
CONECT      H25    1 O25
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT      H37    1 S37
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
END   
HET    ACC             48
HETNAM     ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-MET
HETNAM   2 ACC HYLCYSTEINE
FORMUL      ACC    C13 H24 N3 O6 S2 1+

RESIDUE   ACD     54
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    ACD             54
HETNAM     ACD ARACHIDONIC ACID
FORMUL      ACD    C20 H32 O2

RESIDUE   ACE      7
CONECT      C      3 O    CH3  H
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      H      1 C
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACE              7
HETNAM     ACE ACETYL GROUP
FORMUL      ACE    C2 H4 O1

RESIDUE   ACF     50
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   O11  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C17  C20
CONECT      C10    3 O11  C12  C16
CONECT      O11    2 C9   C10
CONECT      C12    3 C10  C13 CL23
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 N8   C18  C21  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 N8   C19 H201 H202
CONECT      C21    4 C17  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C24    3 C15  O25  O26
CONECT     CL23    1 C12
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     HO26    1 O26
END   
HET    ACF             50
HETNAM     ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR
HETNAM   2 ACF BONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
FORMUL      ACF    C18 H24 Cl1 N3 O4

RESIDUE   ACG    107
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    3 C1A  C5A  H7A
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1E
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      C1E    4 O4A  C2E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E H6E1 H6E2 H6E3
CONECT      O2E    2 C2E HOE2
CONECT      O3E    2 C3E HOE3
CONECT      O4E    2 C4E HOE4
CONECT      O5E    2 C1E  C5E
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H7A    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H6E3    1 C6E
CONECT     HOE2    1 O2E
CONECT     HOE3    1 O3E
CONECT     HOE4    1 O4E
END   
HET    ACG            107
HETNAM     ACG MODIFIED ACARBOSE PENTASACCHARIDE
FORMUL      ACG    C31 H53 N1 O22

RESIDUE   ACH     26
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   O7   C6
CONECT      O7     1 C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    ACH             26
HETNAM     ACH ACETYLCHOLINE
FORMUL      ACH    C7 H16 N1 O2 1+

RESIDUE   ACI     25
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   C5   H7
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ACI             25
HETNAM     ACI 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
FORMUL      ACI    C7 H13 N1 O4

RESIDUE   ACJ     31
CONECT      O3     1 C11
CONECT      C11    3 O3   O2   C10
CONECT      O2     2 C11  H2
CONECT      C9     3 C8   C10  H9
CONECT      C14    3 N1   C13  C10
CONECT      C8     3 C9   C12  O1
CONECT      N1     3 C14  O5   O4
CONECT      C13    3 C14  C12  H13
CONECT      O5     1 N1
CONECT      C12    3 C8   C13  H12
CONECT      O1     2 C8   C7
CONECT      C7     3 O1   C6   C4
CONECT      O4     1 N1
CONECT      C6     3 C7   C5   H6
CONECT      C10    3 C11  C9   C14
CONECT      C4     3 C7   CL1  C3
CONECT      C5     3 C6   C2   H5
CONECT      C2     3 C5   C3   C1
CONECT      CL1    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H2     1 O2
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    ACJ             31
HETNAM     ACJ 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC 
HETNAM   2 ACJ ACID
FORMUL      ACJ    C14 H7 Cl1 F3 N1 O5

RESIDUE   ACK     34
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2'  O3'
CONECT      O1P    1 P
CONECT      O2'    2 P    C2'
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C4'  C2'  H2
CONECT      C4'    4 C3'  O4'  C5'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C5'    4 C4'  O5'  H4   H5
CONECT      O5'    2 C5'  H6
CONECT      C1'    4 O4'  N9   C2'  H7
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H9   H10
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H11
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 O2'  C3'  C1'  H12
xxCONECT      H1     1 O3P
CONECT      H2     1 C3'
CONECT      H3     1 C4'
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 O5'
CONECT      H7     1 C1'
CONECT      H8     1 C8
CONECT      H9     1 N6
CONECT      H10    1 N6
CONECT      H11    1 C2
CONECT      H12    1 C2'
END   
HET    ACK             34
HETNAM     ACK 2',3'- cyclic AMP
FORMUL      ACK    C10 H12 N5 O6 P1

RESIDUE   ACL     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    ACL             28
HETNAM     ACL DEOXY-CHLOROMETHYL-ARGININE
FORMUL      ACL    C7 H15 Cl1 N4 O1

RESIDUE   ACM      9
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ACM              9
HETNAM     ACM ACETAMIDE
FORMUL      ACM    C2 H5 N1 O1

RESIDUE   ACN     10
CONECT      C      3 O    C1   C2
CONECT      O      1 C
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ACN             10
HETNAM     ACN ACETONE
FORMUL      ACN    C3 H6 O1

RESIDUE   ACO     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C
CONECT      C      3 S1P  O    CH3
CONECT      O      1 C
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    ACO             89
HETNAM     ACO ACETYL COENZYME *A
FORMUL      ACO    C23 H38 N7 O17 P3 S1

RESIDUE   ACP     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ACP             49
HETSYN     ACP ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
HETNAM     ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
FORMUL      ACP    C11 H18 N5 O12 P3

RESIDUE   ACQ     54
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD  HOD3
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT     HOD2    1 O2D
xxCONECT     HOD3    1 O3D
END   
HET    ACQ             54
HETSYN     ACQ ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE
HETNAM     ACQ DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
FORMUL      ACQ    C11 H19 N5 O15 P4

RESIDUE   ACR     87
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C4D  C1C
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      C1C    4 O4D  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C  C1B
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1B    4 O4C  C2B  O5B  H1B
CONECT      O2B    2 C2B HOB2
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HOB3
CONECT      C4B    4 C3B  N4B  C5B  H4B
CONECT      N4B    3 C4B  C1A  HN4
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C1A    4 N4B  C2A  C7A  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HOA2
CONECT      C3A    4 C4A  C2A  O3A  H3A
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A HOA4
CONECT      C5A    3 C4A  C7A  C6A
CONECT      C7A    3 C1A  C5A  H7A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A HOA6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1B    1 C1B
CONECT     HOB2    1 O2B
CONECT      H2B    1 C2B
CONECT      H4A    1 C4A
CONECT      H3B    1 C3B
CONECT     HOB3    1 O3B
CONECT      H4B    1 C4B
CONECT      HN4    1 N4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     HOA2    1 O2A
CONECT      H3A    1 C3A
CONECT     HOA3    1 O3A
CONECT     HOA4    1 O4A
CONECT      H7A    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HOA6    1 O6A
END   
HET    ACR             87
HETSYN     ACR 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-
HETSYN   2 ACR 5,6-ENYL)AMINO)FRUCTOSE
HETNAM     ACR ALPHA-ACARBOSE
FORMUL      ACR    C25 H43 N1 O18

RESIDUE   ACS     46
CONECT      N1     3 C2   H12  H11
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     2 C3   H4O
CONECT      O5     1 C3
CONECT      C6     4 C2   C7   H62  H61
CONECT      C7     4 C6   C10  H72  H71
CONECT      C10    4 C7   C13 H102 H101
CONECT      C13    3 C10  N16  O17
CONECT      N16    3 C13  C18  H16
CONECT      O17    1 C13
CONECT      C18    4 N16  C19  C42  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C42
CONECT      C22    4 N21  C23  C24  H22
CONECT      C23    3 C22  O35  O36
CONECT      C24    4 C22  S25 H242 H241
CONECT      S25    3 C24  O28  C29
CONECT      O28    1 S25
CONECT      C29    4 S25 H293 H292 H291
CONECT      O35    2 C23  H35
CONECT      O36    1 C23
CONECT      C42    4 C18  N21  S44  H42
CONECT      S44    2 C42  H44
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H2     1 C2
CONECT      H4O    1 O4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H16    1 N16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H35    1 O35
CONECT      H42    1 C42
CONECT      H44    1 S44
END   
HET    ACS             46
HETNAM     ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-A
HETNAM   2 ACS MINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
FORMUL      ACS    C13 H21 N3 O7 S2

RESIDUE   ACT      7
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACT              7
HETNAM     ACT ACETATE ION
FORMUL      ACT    C2 H3 O2 1-

RESIDUE   ACU      7
CONECT      CA     4 C    HA   HA1  HA2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    ACU              7
HETNAM     ACU ACETALDEHYDE
FORMUL      ACU    C2 H4 O1

RESIDUE   ACV     49
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C7   H41  H42
CONECT      C7     4 C4   C10  H71  H72
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  HNB
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  HNE1 HNE2
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS7
CONECT      O18    1 C13
CONECT      O19    2 C1   HOJ
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  HNT
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  HO
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HNB    1 N11
CONECT      H12    1 C12
CONECT     HNE1    1 N14
CONECT     HNE2    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS7    1 S17
CONECT      HOJ    1 O19
CONECT      HNT    1 N29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HO     1 O43
END   
HET    ACV             49
HETNAM     ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
FORMUL      ACV    C14 H25 N3 O6 S1

RESIDUE   ACW     50
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37  C40
CONECT      C33    4 C32  C40 H331 H332
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C40    4 C32  C33 H401 H402
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H20    1 O20
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H43    1 O43
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    ACW             50
HETNAM     ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYL
HETNAM   2 ACW GLYCINE
FORMUL      ACW    C15 H25 N3 O6 S1

RESIDUE   ACX    126
CONECT      C1F    4 C2F  O5F  O1F  H1F
CONECT      C2F    4 C1F  C3F  O2F  H2F
CONECT      C3F    4 C2F  C4F  O3F  H3F
CONECT      C4F    4 C3F  C5F  O1E  H4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      O2F    2 C2F HO2F
CONECT      O3F    2 C3F HO3F
CONECT      O1E    2 C4F  C1E
CONECT      O5F    2 C1F  C5F
CONECT      O6F    2 C6F HO6F
CONECT      C1E    4 O1E  C2E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O1D  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O1D    2 C4E  C1D
CONECT      O5E    2 C1E  C5E
CONECT      O6E    2 C6E HO6E
CONECT      C1D    4 O1D  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O1C  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O1C    2 C4D  C1C
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      C1C    4 O1C  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O1B  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O1B    2 C4C  C1B
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1B    4 O1B  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O1A  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O1A    2 C4B  C1A
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1A    4 O1A  C2A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O1F  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O1F    2 C1F  C4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      H1F    1 C1F
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     HO2F    1 O2F
CONECT     HO3F    1 O3F
CONECT     HO6F    1 O6F
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO6E    1 O6E
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
END   
HET    ACX            126
HETNAM     ACX ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)
FORMUL      ACX    C36 H60 O30

RESIDUE   ACY      8
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CH3    4 C    H1   H2   H3
CONECT      HXT    1 OXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACY              8
HETNAM     ACY ACETIC ACID
FORMUL      ACY    C2 H4 O2

RESIDUE   ACZ     30
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      CZ     4 NH   CE2  CE1  HCZ
CONECT      CE2    3 CZ   CD2 HE22
CONECT      CD2    3 CE2  CG  HD22
CONECT      CG     4 CD2  CD1  CX   HCG
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CZ   CD1 HE11
CONECT      CX     4 CG   CB  HCX1 HCX2
CONECT      CB     4 CX   CA  HCB1 HCB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O2   O
CONECT      O2     2 C    HO2
CONECT      O      1 C
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
CONECT      HCZ    1 CZ
CONECT     HE22    1 CE2
CONECT     HD22    1 CD2
CONECT      HCG    1 CG
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    ACZ             30
HETSYN     ACZ 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
HETNAM     ACZ CIS-AMICLENOMYCIN
FORMUL      ACZ    C10 H16 N2 O2

RESIDUE   AD1     22
CONECT      CAG    4 NAM  CAL HAG1 HAG2
CONECT      NAM    3 CAG  CAA  CAI
CONECT      CAA    4 NAM HAA1 HAA2 HAA3
CONECT      CAI    3 NAM  CAF  CAH
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAC  CAJ
CONECT      OAC    1 CAK
CONECT      CAJ    3 CAK  OAB  CAE
CONECT      OAB    1 CAJ
CONECT      CAE    3 CAJ  CAH  HAE
CONECT      CAH    3 CAI  CAE  CAL
CONECT      CAL    4 CAG  CAH  OAD  HAL
CONECT      OAD    2 CAL HOAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAL    1 CAL
CONECT     HOAD    1 OAD
END   
HET    AD1             22
HETNAM     AD1 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
FORMUL      AD1    C9 H9 N1 O3

RESIDUE   AD2     41
CONECT      P1     4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1  HOP2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O5P  O4P  O6P  O3'
CONECT      O5P    2 P2  HOP5
CONECT      O4P    1 P2
CONECT      O6P    2 P2  HOP6
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 P2   C3'
CONECT      OP3    2 P1  HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
xxCONECT     HOP3    1 OP3
END   
HET    AD2             41
HETNAM     AD2 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      AD2    C10 H15 N5 O9 P2

RESIDUE   AD3     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N9   C5   C3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    AD3             33
HETNAM     AD3 3-DEAZA-ADENOSINE
FORMUL      AD3    C11 H14 N4 O4

RESIDUE   AD4    137
CONECT      C34    4 C11 H341 H342 H343
CONECT      C11    4 C34  C7   C12  O11
CONECT      C7     4 C11  C8   C6   O6
CONECT      C8     4 C7   C9   O7   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C1   C31  O9
CONECT      C1     4 C10  C2   C5   H1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   C13
CONECT      C13    3 O1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C4     3 C3   C26  C5
CONECT      C26    4 C4  H261 H262 H263
CONECT      C5     3 C1   C4   C6
CONECT      C6     4 C7   C5   O5   H6
CONECT      O5     2 C6   C12
CONECT      C12    3 C11  O5   O12
CONECT      O12    1 C12
CONECT      C31    4 C10 H311 H312 H313
CONECT      O9     2 C10  C32
CONECT      C32    3 O9   O10  C33
CONECT      O10    1 C32
CONECT      C33    4 C32 H331 H332 H333
CONECT      O7     2 C8   C27
CONECT      C27    3 O7   O8   C28
CONECT      O8     1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C45 H301 H302
CONECT      O6     2 C7   HA
CONECT      O11    2 C11  H11
CONECT      C57    4 C56 H571 H572 H573
CONECT      C56    4 C57  C55  C54  O2T
CONECT      C55    4 C56 H551 H552 H553
CONECT      C54    4 C56 H541 H542 H543
CONECT      O2T    2 C56  C53
CONECT      C53    3 O2T  O1T  N1T
CONECT      O1T    1 C53
CONECT      N1T    3 C53  C52  H1T
CONECT      C52    4 N1T  C51 H521 H522
CONECT      C51    4 C52  C50 H511 H512
CONECT      C50    4 C51  C49 H501 H502
CONECT      C49    4 C50  C48 H491 H492
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C30  C46 H451 H452
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H6     1 C6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HA     1 O6
CONECT      H11    1 O11
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H1T    1 N1T
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
END   
HET    AD4            137
HETSYN     AD4 ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     AD4 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDRO
HETNAM   2 AD4 XY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-
HETNAM   3 AD4 (OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZU
HETNAM   4 AD4 LENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DO
HETNAM   5 AD4 DECANOATE
FORMUL      AD4    C47 H75 N1 O14

RESIDUE   AD5     56
CONECT      CAK    4 CAG  CBB HAK1 HAK2
CONECT      CAG    4 CAK  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAH HAF1 HAF2
CONECT      CAH    4 CAF  CAL HAH1 HAH2
CONECT      CAL    4 CAH  CBB HAL1 HAL2
CONECT      CBB    4 CAK  CAL  N6   HBB
CONECT      N6     3 CBB  C6   H6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAV  H2
CONECT      CAV    3 N2   CAB  CAA
CONECT      CAB    3 CAV  CAD  HAB
CONECT      CAD    3 CAB  CAW  HAD
CONECT      CAA    3 CAV  CAC  HAA
CONECT      CAC    3 CAA  CAW  HAC
CONECT      CAW    3 CAD  CAC  NBC
CONECT      NBC    3 CAW  CAM  CAN
CONECT      CAM    4 NBC  CAI HAM1 HAM2
CONECT      CAI    4 CAM  OAU HAI1 HAI2
CONECT      OAU    2 CAI  CAJ
CONECT      CAJ    4 OAU  CAN HAJ1 HAJ2
CONECT      CAN    4 NBC  CAJ HAN1 HAN2
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HBB    1 CBB
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      H6     1 N6
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
END   
HET    AD5             56
HETSYN     AD5 Reversine
HETNAM     AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine
HETNAM   2 AD5 -2,6-diamine
FORMUL      AD5    C21 H27 N7 O

RESIDUE   AD6     27
CONECT      NAI    2 CAH  CAQ
CONECT      CAH    3 NAI  CAN  HAH
CONECT      CAN    3 CAH  SAL  BR
CONECT      SAL    2 CAN  CAQ
CONECT      CAQ    3 NAI  SAL  NAK
CONECT      NAK    3 CAQ  CAO  HAK
CONECT      CAO    3 NAK  CAE  CAD
CONECT      CAE    3 CAO  CAG  HAE
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAD    3 CAO  CAF  HAD
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAP    3 CAG  CAF  CAM
CONECT      CAM    3 CAP  OAB  NAJ
CONECT      OAB    1 CAM
CONECT      NAJ    3 CAM  CAA  HAJ
CONECT      CAA    4 NAJ HAA1 HAA2 HAA3
CONECT      BR     1 CAN
CONECT      HAH    1 CAH
CONECT      HAK    1 NAK
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAJ    1 NAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    AD6             27
HETNAM     AD6 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
FORMUL      AD6    C11 H10 Br1 N3 O1 S1

RESIDUE   AD7     68
CONECT      CBA    4 CAZ  HBA  C19 HBAA
CONECT      CAZ    4 CBA  CAY  HAZ HAZA
CONECT      CAY    4 CAZ  CAX  HAY HAYA
CONECT      CAX    4 CAY  CAW  HAX HAXA
CONECT      CAW    4 CAX  CAV  HAW HAWA
CONECT      CAV    4 CAW  OAK  HAV HAVA
CONECT      OAK    2 CAV  CAJ
CONECT      CAJ    4 OAK  OAS  CAL  HAJ
CONECT      OAS    2 CAJ  CAR
CONECT      CAR    4 OAS  CAT  CAP  HAR
CONECT      CAT    4 CAR  OAU  HAT HATA
CONECT      OAU    2 CAT HOAU
CONECT      CAP    4 CAR  OAQ  CAN  HAP
CONECT      OAQ    2 CAP HOAQ
CONECT      CAN    4 CAP  NAO  CAL  HAN
CONECT      NAO    3 CAN HNAO HNAA
CONECT      CAL    4 CAJ  CAN  OAM  HAL
CONECT      OAM    2 CAL  CAA
CONECT      CAA    4 OAM  CAB  OAI  HAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      OAI    2 CAA  CAE
CONECT      CAE    4 OAI  CAF  CAD  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      CAD    4 CAE  OAH  CAC  HAD
CONECT      OAH    2 CAD HOAH
CONECT      CAC    4 CAB  CAD  OAG  HAC
CONECT      OAG    2 CAC HOAG
CONECT      HBA    1 CBA
CONECT      C19    4 CBA  H35  H36  C20
CONECT     HBAA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HOAU    1 OAU
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT      HAN    1 CAN
CONECT     HNAO    1 NAO
CONECT     HNAA    1 NAO
CONECT      HAL    1 CAL
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAC    1 CAC
CONECT     HOAG    1 OAG
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      C20    4 C19  H37  H38  H39
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
END   
HET    AD7             68
HETSYN     AD7 2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-d
HETSYN   2 AD7 eoxy-acceptor
HETNAM     AD7 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hex
HETNAM   2 AD7 opyranosyl)-beta-D-galactopyranoside
FORMUL      AD7    C20 H39 N1 O8

RESIDUE   AD8     38
CONECT      N      3 CAQ  CAN  CA
CONECT      CAQ    3 N    NAP  HAQ
CONECT      NAP    2 CAQ  CAO
CONECT      CAO    3 NAP  CAN  HAO
CONECT      CAN    3 N    CAO  HAN
CONECT      CA     4 N    C    HA   HAA
CONECT      C      3 CA   O    CAE
CONECT      O      1 C
CONECT      CAE    4 C    CAF  CAI  CAD
CONECT      CAF    4 CAE  CAA  HAF HAFA
CONECT      CAI    4 CAE  CAJ  HAI HAIA
CONECT      CAD    4 CAE  CAC  HAD HADA
CONECT      CAC    4 CAD  CAB  CAH  HAC
CONECT      CAB    4 CAC  CAA  HAB HABA
CONECT      CAH    4 CAC  CAJ  HAH HAHA
CONECT      CAJ    4 CAI  CAH  CAG  HAJ
CONECT      CAG    4 CAJ  CAA  HAG HAGA
CONECT      CAA    4 CAF  CAB  CAG HAAA
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAAA    1 CAA
END   
HET    AD8             38
HETSYN     AD8 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7
HETSYN   2 AD8 ~]dec-1-yl]ethanone
HETNAM     AD8 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
FORMUL      AD8    C15 H20 N2 O1

RESIDUE   AD9     47
CONECT      VG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 VG
CONECT      O2G    2 VG  H2G1
CONECT      O3G    2 VG  H3G1
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 VG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT     H2G1    1 O2G
CONECT     H3G1    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
END   
HET    AD9             47
HETNAM     AD9 ADP METAVANADATE
FORMUL      AD9    C10 H16 N5 O13 P2 V1

RESIDUE   ADA     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6B  O6A
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6B    2 C6  HO6B
CONECT      O6A    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HO6B    1 O6B
END   
HET    ADA             23
HETSYN     ADA alpha-D-galacturonic acid; D-galacturonic acid; galactu
HETSYN   2 ADA ronic acid; ALPHA D-GALACTURONIC ACID
HETNAM     ADA alpha-D-galactopyranuronic acid
FORMUL      ADA    C6 H10 O7

RESIDUE   ADB     35
CONECT      C1     3 O7   C2   C6
CONECT      O7     2 C1   C8
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C8     3 O7   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N2
CONECT      N5     3 C9   C11  HN5
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10 HN41 HN42
CONECT      N3     2 C8   C10
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    ADB             35
HETNAM     ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YL
HETNAM   2 ADB AMINO]-BENZONITRILE
FORMUL      ADB    C16 H10 Cl2 N6 O1

RESIDUE   ADC     28
CONECT      C5'    3 C4'  C1'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C1'    4 C5'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADC             28
HETNAM     ADC (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE
FORMUL      ADC    C10 H11 N5 O2

RESIDUE   ADD     57
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CM2  C3   H2
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   CM6  C7   H6
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   CM8  C9   H8
CONECT      CM8    4 C8  HM81 HM82 HM83
CONECT      C9     4 C8   O9   C'   H9
CONECT      O9     2 C9   CM9
CONECT      CM9    4 O9  HM91 HM92 HM93
CONECT      C'     4 C9   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H9     1 C9
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    ADD             57
HETNAM     ADD 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID
FORMUL      ADD    C20 H33 N1 O3

RESIDUE   ADE     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADE             15
HETNAM     ADE ADENINE
FORMUL      ADE    C5 H5 N5

RESIDUE   ADF     62
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   O11  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C12  C15
CONECT      C10    3 O11  C16  C20
CONECT      O11    2 C9   C10
CONECT      C12    4 N8   C13  C21  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N8   C14 H151 H152
CONECT      C16    3 C10  C17  C24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      C21    4 C12  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C18  O28  O29
CONECT      C24    4 C16  C25  C26  C27
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    4 C24 H271 H272 H273
CONECT      O28    2 C23 HO28
CONECT      O29    1 C23
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HO28    1 O28
END   
HET    ADF             62
HETNAM     ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR
HETNAM   2 ADF BONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
FORMUL      ADF    C22 H33 N3 O4

RESIDUE   ADG     26
CONECT      C5     4 O    C4   C6   H5
CONECT      O      2 C5   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     4 C3   H31  H32  H33
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H33    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6     1 O6
END   
HET    ADG             26
HETNAM     ADG O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      ADG    C6 H14 N1 O5 1+

RESIDUE   ADH     24
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   C5   H71
CONECT      N1     3 C1  HN12 HN22
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT     HN12    1 N1
CONECT     HN22    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    ADH             24
HETNAM     ADH 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
FORMUL      ADH    C7 H13 N1 O3

RESIDUE   ADI     40
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADI             40
HETNAM     ADI 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
FORMUL      ADI    C10 H15 N5 O8 P2

RESIDUE   ADJ    110
CONECT      PB     4 O1B  O2B  O3A  O5R
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HOB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HOA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N1N    3 C6N  C2N  C1R
CONECT      C6N    4 N1N  C5N  H6N HC6N
CONECT      C5N    4 C6N  C4N  H5N HC5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    4 N1N  C3N  H2N HC2N
CONECT      C7N    4 C3N  O7N  O2P  H7N
CONECT      O7N    2 C7N HON7
CONECT      O5R    2 PB   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C1R    4 N1N  O4R  C2R  H1R
CONECT      C2R    4 C1R  O2R  C3R  H2R
CONECT      O2R    2 C2R HOR2
CONECT      C3R    4 C4R  C2R  O3R  H3R
CONECT      O3R    2 C3R HOR3
CONECT      P1     4 O1P  O2P  O3P  O5S
CONECT      O1P    1 P1
CONECT      O2P    2 C7N  P1
CONECT      O3P    2 P1   HOP
CONECT      O5S    2 P1   C5S
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C5S  O4S  C3S  H4S
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 O4S  N9X  C2S  H1S
CONECT      N9X    3 C1S  C4X  C8X
CONECT      C4X    3 N9X  N3X  C5X
CONECT      N3X    2 C4X  C2X
CONECT      C2X    3 N3X  N1X  H2X
CONECT      N1X    2 C2X  C6X
CONECT      C6X    3 N1X  N6X  C5X
CONECT      N6X    3 C6X HX61 HX62
CONECT      C5X    3 C4X  C6X  N7X
CONECT      N7X    2 C5X  C8X
CONECT      C8X    3 N9X  N7X  H8X
CONECT      C2S    4 C1S  O2S  C3S  H2S
CONECT      O2S    2 C2S HOS2
CONECT      C3S    4 C4S  C2S  O3S  H3S
CONECT      O3S    2 C3S HOS3
xxCONECT      HOB    1 O2B
xxCONECT      HOA    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H6N    1 C6N
CONECT     HC6N    1 C6N
CONECT      H5N    1 C5N
CONECT     HC5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H2N    1 C2N
CONECT     HC2N    1 C2N
CONECT      H7N    1 C7N
CONECT     HON7    1 O7N
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H1R    1 C1R
CONECT      H2R    1 C2R
CONECT     HOR2    1 O2R
CONECT      H3R    1 C3R
CONECT     HOR3    1 O3R
xxCONECT      HOP    1 O3P
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H1S    1 C1S
CONECT      H2X    1 C2X
CONECT     HX61    1 N6X
CONECT     HX62    1 N6X
CONECT      H8X    1 C8X
CONECT      H2S    1 C2S
CONECT     HOS2    1 O2S
CONECT      H3S    1 C3S
CONECT     HOS3    1 O3S
END   
HET    ADJ            110
HETSYN     ADJ NADP-A
HETNAM     ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIAT
HETNAM   2 ADJ E
FORMUL      ADJ    C31 H44 N11 O21 P3

RESIDUE   ADK     18
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   C3A
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C3A    4 N3  H3A1 H3A2 H3A3
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
END   
HET    ADK             18
HETSYN     ADK 3-METHYLADENINE
HETNAM     ADK 3-METHYL-3H-PURIN-6-YLAMINE
FORMUL      ADK    C6 H7 N5

RESIDUE   ADL     33
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C4   C8   O2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C3   C9  H101 H102
CONECT      C11    3 C8   C12  O3
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C9   C13 HC14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O5   O4
CONECT      O1     2 C5   HO1
CONECT      O2     1 C7
CONECT      O3     2 C11  HO3
CONECT      O5     1 C16
CONECT      O4     2 C16  HO4
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ADL             33
HETSYN     ADL ACETYL DITHRANOL
HETNAM     ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETI
HETNAM   2 ADL C ACID
FORMUL      ADL    C16 H12 O5

RESIDUE   ADM     26
CONECT      C1     4 C2   C8   C9   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C1   C7   H81  H82
CONECT      C9     4 C1   C5   H91  H92
CONECT      C10    4 C3   C7  H101 H102
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    ADM             26
HETNAM     ADM ADAMANTANE
FORMUL      ADM    C10 H16

RESIDUE   ADN     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADN             32
HETNAM     ADN ADENOSINE
FORMUL      ADN    C10 H13 N5 O4

RESIDUE   ADO     25
CONECT      C1     4 C2   C8   C9   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C1   C7   H81  H82
CONECT      C9     4 C1   C5   H91  H92
CONECT      C10    4 C3   C7  H101 H102
CONECT      O2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    ADO             25
HETNAM     ADO ADAMANTANONE
FORMUL      ADO    C10 H14 O1

RESIDUE   ADP     42
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADP             42
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE
FORMUL      ADP    C10 H15 N5 O10 P2

RESIDUE   ADQ     63
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N9   H1D
CONECT      N9     3 C1D  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1D    1 C1D
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    ADQ             63
HETSYN     ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE
HETSYN   2 ADQ  ESTER
HETNAM     ADQ ADENOSINE-5'-DIPHOSPHATE-GLUCOSE
FORMUL      ADQ    C16 H25 N5 O15 P2

RESIDUE   ADR     24
CONECT      C      4 O    C4   C5   HC
CONECT      O      2 C    C1
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C    C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C    N6   H51  H52
CONECT      N6     3 C5   H61  H62
CONECT      HC     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    ADR             24
HETNAM     ADR 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL
FORMUL      ADR    C6 H14 N2 O2

RESIDUE   ADS     37
CONECT      P      4 O1P  S2P  S3P  O5'
CONECT      O1P    1 P
CONECT      S2P    2 P   HSP2
CONECT      S3P    2 P   HSP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HSP2    1 S2P
CONECT     HSP3    1 S3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADS             37
HETNAM     ADS ADENOSINE-5'-(DITHIO)PHOSPHATE
FORMUL      ADS    C10 H14 N5 O5 P1 S2

RESIDUE   ADT     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8' HN3'
CONECT      C8'    3 N3'  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    ADT             37
HETSYN     ADT ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     ADT 3'-DEOXY-3'-ACETAMIDO-THYMIDINE
FORMUL      ADT    C12 H17 N3 O5

RESIDUE   ADU     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8' HN3'
CONECT      C8'    3 N3'  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    ADU             35
HETSYN     ADU ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     ADU 3'-DEOXY-3'-ACETAMIDO-URIDINE
FORMUL      ADU    C11 H15 N3 O6

RESIDUE   ADV     61
CONECT      PA     4 O5'  CX   O2A  O1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CX     4 PA   PB   HX1  HX2
CONECT      PB     4 CX   O1B  OR5  O2B
CONECT      O1B    1 PB
CONECT      OR5    2 PB   CR5
CONECT      CR5    4 OR5  CR4 H5R1 H5R2
CONECT      CR4    4 CR5  OR4  CR3  HR4
CONECT      OR4    2 CR4  CR1
CONECT      CR3    4 CR4  OR3  CR2  HR3
CONECT      OR3    2 CR3 HOR3
CONECT      CR2    4 CR3  OR2  CR1  HR2
CONECT      OR2    2 CR2 HOR2
CONECT      CR1    4 OR4  CR2  OR1  HR1
CONECT      OR1    2 CR1 HOR1
CONECT      O2A    2 PA  HOA2
CONECT      O2B    2 PB  HOB2
CONECT      O1A    1 PA
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H'4    1 C4'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'1    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT     H5R1    1 CR5
CONECT     H5R2    1 CR5
CONECT      HR4    1 CR4
CONECT      HR3    1 CR3
CONECT     HOR3    1 OR3
CONECT      HR2    1 CR2
CONECT     HOR2    1 OR2
CONECT      HR1    1 CR1
CONECT     HOR1    1 OR1
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    ADV             61
HETSYN     ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYD
HETSYN   2 ADV RO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHO
HETSYN   3 ADV NIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLME
HETSYN   4 ADV THYL) ESTER
HETNAM     ADV ALPHA-BETA METHYLENE ADP-RIBOSE
FORMUL      ADV    C16 H25 N5 O13 P2

RESIDUE   ADW     42
CONECT      WB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 WB
CONECT      O2B    2 WB  HOB2
CONECT      O3B    2 WB  HOB3
CONECT      WA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 WA
CONECT      O2A    2 WA  HOA2
CONECT      O3A    2 WB   WA
CONECT      O5'    2 WA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADW             42
HETNAM     ADW ADENOSINE-5'-DITUNGSTATE
FORMUL      ADW    C10 H15 N5 O10 W2

RESIDUE   ADX     41
CONECT      SB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 SB
CONECT      O2B    1 SB
CONECT      O3B    2 SB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 SB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADX             41
HETNAM     ADX ADENOSINE-5'-PHOSPHOSULFATE
FORMUL      ADX    C10 H14 N5 O10 P1 S1

RESIDUE   ADY     30
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    1 C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADY             30
HETNAM     ADY 3'-OXO-ADENOSINE
FORMUL      ADY    C10 H11 N5 O4

RESIDUE   ADZ     18
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 N9  H1'1 H1'2 H1'3
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    ADZ             18
HETNAM     ADZ 9-METHYL-9H-PURIN-6-AMINE
FORMUL      ADZ    C6 H7 N5

RESIDUE   AE0     73
CONECT      C10    3 C09  O11  O12
CONECT      C13    4 C14  O12  H1   H2
CONECT      C15    3 C08  N17  O16
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  C25
CONECT      C24    3 C19  C23  H5
CONECT      C26    3 C25  C27  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  H11  H12
CONECT      C03    4 C02  C04  H13  H14
CONECT      C04    4 C03  C05  H15  H16
CONECT      C05    3 C04  N06  N17
CONECT      C07    3 C08  C37  N06
CONECT      C08    3 C15  C07  C09
CONECT      C09    4 C10  C08  H19  H20
CONECT      C14    4 C13  H21  H22  H23
CONECT      C18    4 C19  N17  H24  H25
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H26
CONECT      C25    3 C22  C26  C30
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C25  C29  C31
CONECT      C31    3 C30  N32  N36
CONECT      C34    3 N36  O33  O35
CONECT      C37    4 C07  C38  C39  H29
CONECT      C38    4 C37  H30  H31  H32
CONECT      C39    4 C37  H33  H34  H35
CONECT      N06    2 C05  C07
CONECT      N17    3 C15  C05  C18
CONECT      N32    2 C31  O33
CONECT      N36    3 C31  C34  H17
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      O16    1 C15
CONECT      O33    2 C34  N32
CONECT      O35    1 C34
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C39
CONECT      H17    1 N36
END   
HET    AE0             73
HETNAM     AE0 ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-ox
HETNAM   2 AE0 adiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-y
HETNAM   3 AE0 l)-1,6-dihydropyrimidin-5-yl]acetate
FORMUL      AE0    C30 H34 N4 O5

RESIDUE   AE1     38
CONECT      O1     2 C3   HO1
CONECT      C3     3 O1   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N    P    H1
CONECT      N      3 C1   HN1  HN2
CONECT      P      4 C1   O1P  O2P  C8
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      C8     4 P    C6   H81  H82
CONECT      C6     4 C8   C7   C5   H6
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HO3
CONECT      C5     4 C6   C16  H51  H52
CONECT      C16    4 C5   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H183 H181 H182
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      H1P    1 O1P
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    AE1             38
HETNAM     AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANY
HETNAM   2 AE1 L]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      AE1    C10 H20 N1 O6 P1

RESIDUE   AE2     51
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AE2             51
HETNAM     AE2 AETIOCHOLANOLONE
FORMUL      AE2    C19 H30 O2

RESIDUE   AE3     23
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2  H2C1 H2C2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   O3  H4C1 H4C2
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6  H5C1 H5C2
CONECT      C6     4 C5   O4  H6C1 H6C2
CONECT      O4     2 C6   H4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 O4
END   
HET    AE3             23
HETNAM     AE3 2-(2-ETHOXYETHOXY)ETHANOL
FORMUL      AE3    C6 H14 O3

RESIDUE   AE4     44
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6  H5C1 H5C2
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9  H8C1 H8C2
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      C11    4 O10  C12 H111 H112
CONECT      O10    2 C9   C11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  H19
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
END   
HET    AE4             44
HETNAM     AE4 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL
FORMUL      AE4    C12 H26 O6

RESIDUE   AE5     30
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    4 C02  C05  H2   H3
CONECT      C05    4 C04  C06  H4   H5
CONECT      C06    4 C05  N07  C14  H6
CONECT      N07    3 C06  C08  H7
CONECT      C08    4 N07  C09  H9   H10
CONECT      C09    4 C08  N10  C11  H11
CONECT      N10    3 C09  H12  H13
CONECT      C11    3 C09  O12  O13
CONECT      O12    2 C11  H15
CONECT      O13    1 C11
CONECT      C14    3 C06  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      H1     1 O03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 N07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 N10
CONECT      H13    1 N10
CONECT      H15    1 O12
CONECT      H16    1 O16
END   
HET    AE5             30
HETNAM     AE5 N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
FORMUL      AE5    C8 H14 N2 O6

RESIDUE   AE6     48
CONECT      O3     1 C21
CONECT      C21    3 O3   N3   C22
CONECT      N3     3 C21  C18  H1
CONECT      C18    3 N3   N2   C19
CONECT      N2     2 C18  C17
CONECT      C17    3 N2   C16  H2
CONECT      C22    3 C21  C23  H3
CONECT      C23    3 C22  C19  H4
CONECT      C19    3 C18  C23  C20
CONECT      C20    3 C19  C16  H5
CONECT      C16    3 C17  C20  C15
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  O2   N1
CONECT      O2     1 C13
CONECT      N1     3 C13  C11  C12
CONECT      C11    4 N1   C10  H8   H9
CONECT      C12    4 N1   C10  H10  H11
CONECT      C10    4 C11  C12  C7   H12
CONECT      C7     3 C10  O1   C8
CONECT      O1     2 C7   C4
CONECT      C4     3 O1   C3   C5
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C8     3 C7   C9   C5
CONECT      C9     4 C8   H15  H16  H17
CONECT      C5     3 C4   C8   C6
CONECT      C6     3 C5   C1   H18
CONECT      C1     3 C2   C6   H19
CONECT      H1     1 N3
CONECT      H2     1 C17
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C20
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C10
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C6
CONECT      H19    1 C1
END   
HET    AE6             48
HETNAM     AE6 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]
HETNAM   2 AE6 -3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
FORMUL      AE6    C23 H19 N3 O3

RESIDUE   AE7     41
CONECT      NAL    3 CAW  CAU  H16
CONECT      CAW    3 NAL  CAJ  CAX
CONECT      CAJ    3 CAW  CAF  H1
CONECT      CAF    3 CAJ  CAG  H2
CONECT      CAG    3 CAF  CAK  H3
CONECT      CAK    3 CAG  CAX  H5
CONECT      CAX    3 CAW  CAK  SAO
CONECT      SAO    3 CAX  CAU  H18
CONECT      CAU    3 NAL  SAO  NAZ
CONECT      NAZ    3 CAU  CAS  NAM
CONECT      CAS    3 NAZ  OAC  CAV
CONECT      OAC    2 CAS  H6
CONECT      NAM    2 NAZ  CAQ
CONECT      CAQ    3 NAM  CAA  CAV
CONECT      CAA    4 CAQ  H8   H9   H10
CONECT      CAV    3 CAS  CAQ  CAY
CONECT      CAY    4 CAV  OAN  CAT  H11
CONECT      OAN    2 CAY  CAP
CONECT      CAP    3 OAN  OAB  CAR
CONECT      OAB    1 CAP
CONECT      CAR    3 CAP  CAT  CAH
CONECT      CAT    3 CAY  CAR  CAI
CONECT      CAI    3 CAT  CAE  H12
CONECT      CAE    3 CAI  CAD  H13
CONECT      CAD    3 CAE  CAH  H14
CONECT      CAH    3 CAR  CAD  H15
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H5     1 CAK
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAY
CONECT      H12    1 CAI
CONECT      H13    1 CAE
CONECT      H14    1 CAD
CONECT      H15    1 CAH
CONECT      H16    1 NAL
CONECT      H18    1 SAO
CONECT      H6     1 OAC
END   
HET    AE7             41
HETNAM     AE7 (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy
HETNAM   2 AE7 -3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
FORMUL      AE7    C19 H15 N3 O3 S1

RESIDUE   AE8     60
CONECT      C13    3 C14  C12  H13
CONECT      C20    3 C19  N21  H20
CONECT      C28    3 C26  N29  H28
CONECT      C25    3 C24  C26  C2
CONECT      C24    3 C25  C30  N23
CONECT      C14    3 C13  C19  O15
CONECT      C19    3 C20  C14  O18
CONECT      C26    3 C28  C25  F27
CONECT      C30    3 C24  C31  N29
CONECT      C12    3 C13  C11  N21
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N23  O34
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C22    4 C2   N23 H221 H222
CONECT      C5     4 C6   N4  H51C H52C
CONECT      C9     4 C8   N4  H91C H92C
CONECT      C16    4 C17  O15 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      C7     4 C6   C8   N10  H7
CONECT      C2     4 C25  C22  C3   O1
CONECT      C11    4 C12  N10 H111 H112
CONECT      C3     4 C2   N4  H31C H32C
CONECT      N29    2 C28  C30
CONECT      N21    2 C20  C12
CONECT      N23    3 C24  C33  C22
CONECT      N4     3 C5   C9   C3
CONECT      N10    3 C7   C11  H10
CONECT      O34    1 C33
CONECT      O15    2 C14  C16
CONECT      O18    2 C19  C17
CONECT      O1     2 C2   H1
CONECT      F27    1 C26
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H32    1 C32
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H10    1 N10
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 O1
END   
HET    AE8             60
HETNAM     AE8 (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-y
HETNAM   2 AE8 l)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydrox
HETNAM   3 AE8 y-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one
FORMUL      AE8    C24 H26 F1 N5 O4

RESIDUE   AE9     11
CONECT      NAS    2 CAM  NAT
CONECT      CAM    4 NAS  CAO HAM1 HAM2
CONECT      CAO    4 CAM  O1  HAO1 HAO2
CONECT      O1     2 CAO  H1
CONECT      NAC    1 NAT
CONECT      NAT    2 NAS  NAC
CONECT      H1     1 O1
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
END   
HET    AE9             11
HETNAM     AE9 2-AZIDOETHANOL
FORMUL      AE9    C2 H5 N3 O1

RESIDUE   AEA     21
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C3   C2   H11
CONECT      C3     4 C1   S1   H31  H32
CONECT      C2     3 C1   N2   O3
CONECT      N2     3 C2  HN21 HN22
CONECT      S1     2 C3   C4
CONECT      C4     4 S1   C5   H41  H42
CONECT      O1     1 C5
CONECT      C5     3 C4   O1   O2
CONECT      O3     1 C2
CONECT      O2     2 C5  HO21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO21    1 O2
END   
HET    AEA             21
HETNAM     AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
FORMUL      AEA    C5 H10 N2 O3 S1

RESIDUE   AED     37
CONECT      C4     3 C8   O9   C1
CONECT      C5     4 C10  C2   H5   H5A
CONECT      C6     4 C2   C11  H6   H6A
CONECT      C7     3 C13  C12  C3
CONECT      C8     3 C4   C12  H8
CONECT      C10    4 C5   C14  H10 H10A
CONECT      C13    4 C7   C15  H13 H13A
CONECT      C15    4 C13  N16  H15 H15A
CONECT      O9     2 C4   HO9
CONECT      C12    3 C7   C8   H12
CONECT      N16    3 C15 HN16 HN1A
CONECT      C3     3 C7   C1   H3
CONECT      C1     3 C4   C3   C2
CONECT      C2     4 C5   C6   C1   H2
CONECT      C14    4 C10  C11  H14 H14A
CONECT      C11    4 C6   C14  H11 H11A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HO9    1 O9
CONECT      H12    1 C12
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    AED             37
HETNAM     AED 4-(2-aminoethyl)-2-cyclohexylphenol
FORMUL      AED    C14 H21 N1 O1

RESIDUE   AEE     65
CONECT      CAQ    4 CAO  NBG HAQ1 HAQ2
CONECT      CAO    4 CAQ  NBF HAO1 HAO2
CONECT      NBF    3 CAO  CAN  CAP
CONECT      CAN    4 NBF  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CAP    4 NBF  CAR HAP1 HAP2
CONECT      CAR    4 CAP  NBG HAR1 HAR2
CONECT      NBG    3 CAQ  CAR  CAS
CONECT      CAS    4 NBG  CAX HAS1 HAS2
CONECT      CAX    3 CAS  CAI  CAJ
CONECT      CAI    3 CAX  CAK  HAI
CONECT      CAK    3 CAI  CAY  HAK
CONECT      CAJ    3 CAX  CAL  HAJ
CONECT      CAL    3 CAJ  CAY  HAL
CONECT      CAY    3 CAK  CAL  CBA
CONECT      CBA    3 CAY  NAW  CAM
CONECT      NAW    3 CBA  C4   HAW
CONECT      CAM    3 CBA  C5   HAM
CONECT      C5     3 CAM  C4   C6
CONECT      C4     3 NAW  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAV
CONECT      NAV    3 C6   CBE  HAV
CONECT      CBE    4 NAV  CAB  CAZ  HBE
CONECT      CAB    4 CBE HAB1 HAB2 HAB3
CONECT      CAZ    3 CBE  CAG  CAH
CONECT      CAG    3 CAZ  CAD  HAG
CONECT      CAD    3 CAG  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAH    3 CAZ  CAE  HAH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAW    1 NAW
CONECT      HAM    1 CAM
CONECT      H2     1 C2
CONECT      HAV    1 NAV
CONECT      HBE    1 CBE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    AEE             65
HETNAM     AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-P
HETNAM   2 AEE HENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
FORMUL      AEE    C27 H32 N6

RESIDUE   AEF     21
CONECT      C4     4 C7   C1   H4   H4A
CONECT      C5     3 C8   C2   H5
CONECT      C6     3 C8   C3   H6
CONECT      C7     4 C4   N9   H7   H7A
CONECT      C8     3 C5   C6   O10
CONECT      O10    2 C8  HO10
CONECT      C3     3 C6   C1   H3
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C4   C3   C2
CONECT      N9     3 C7   HN9 HN9A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO10    1 O10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    AEF             21
HETNAM     AEF 4-(2-aminoethyl)phenol
FORMUL      AEF    C8 H11 N1 O1

RESIDUE   AEG     24
CONECT      C4     4 C7   C1   H4   H4A
CONECT      C5     3 C8   C2   H5
CONECT      C6     3 C8   C3   H6
CONECT      C7     4 C4   N10  C9   H7
CONECT      C8     3 C5   C6   O11
CONECT      O11    2 C8  HO11
CONECT      C3     3 C6   C1   H3
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C4   C3   C2
CONECT      N10    3 C7  HN10 HN1A
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HO11    1 O11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    AEG             24
HETNAM     AEG 4-[(2R)-2-aminopropyl]phenol
FORMUL      AEG    C9 H13 N1 O1

RESIDUE   AEH     27
CONECT      C4     4 C8   C1   H4   H4A
CONECT      C5     3 C10  C9   C2
CONECT      C6     3 C3   C9   H6
CONECT      C8     4 C4   H8   H8A  H8B
CONECT      C10    4 C5   C11  H10 H10A
CONECT      N12    3 C11 HN12 HN1A
CONECT      O7     2 C3   HO7
CONECT      C3     3 C6   O7   C1
CONECT      C9     3 C5   C6   H9
CONECT      C11    4 C10  N12  H11 H11A
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C4   C3   C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
END   
HET    AEH             27
HETNAM     AEH 4-(2-aminoethyl)-2-ethylphenol
FORMUL      AEH    C10 H15 N1 O1

RESIDUE   AEI     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   CD
CONECT      CD     3 OG1  OE1  CE2
CONECT      OE1    1 CD
CONECT      CE2    4 CD   CZ  HE22 HE23
CONECT      CZ     4 CE2  NH1  CH2  HZ
CONECT      NH1    3 CZ  HH11 HH12
CONECT      CH2    3 CZ   OT1  OT2
CONECT      OT1    1 CH2
CONECT      OT2    2 CH2  HOT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HZ     1 CZ
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HOT    1 OT2
END   
HET    AEI             30
HETNAM     AEI THREONINE-ASPARTIC ESTER
FORMUL      AEI    C8 H14 N2 O6

RESIDUE   AEJ     66
CONECT      O42    2 C39  H42
CONECT      C39    3 O42  C37  C40
CONECT      C37    3 C39  C35  H37
CONECT      C35    3 C37  C34  H35
CONECT      C34    3 C35  C33  C24
CONECT      C33    3 C34  C40  C30
CONECT      C40    3 C39  C33  H40
CONECT      C24    4 C34  N26  C19  H24
CONECT      N26    3 C24  C44  C27
CONECT      C44    3 N26  C45  C53
CONECT      C45    3 C44  C47  H45
CONECT      C47    3 C45  C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C53  H51
CONECT      C53    3 C44  C51  H53
CONECT      C27    4 N26  C30 H271 H272
CONECT      C30    4 C33  C27 H301 H302
CONECT      C19    3 C24  C20  C17
CONECT      C20    3 C19  C22  H20
CONECT      C22    3 C20  C14  H22
CONECT      C14    3 C22  C15  N7
CONECT      C15    3 C14  C17  H15
CONECT      C17    3 C19  C15  H17
CONECT      N7     3 C14  C8   C4
CONECT      C8     4 N7   C11  H81  H82
CONECT      C11    4 C8   N1  H111 H112
CONECT      N1     3 C11  C2   C64
CONECT      C2     4 N1   C4   C55  H2
CONECT      C4     4 N7   C2   H41 H42A
CONECT      C55    4 C2   C58 H551 H552
CONECT      C58    4 C55  C61 H581 H582
CONECT      C61    4 C58  C64 H611 H612
CONECT      C64    4 N1   C61 H641 H642
CONECT      H42    1 O42
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H24    1 C24
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
END   
HET    AEJ             66
HETSYN     AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PH
HETSYN   2 AEJ ENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
HETNAM     AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL
HETNAM   2 AEJ ]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL
FORMUL      AEJ    C29 H33 N3 O1

RESIDUE   AEK     49
CONECT      N1     3 C1   C2   H23
CONECT      N3     3 C6   C7   HN3
CONECT      C4     3 C5   C13  C3
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   H6   H6A
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     4 C7   C9   C12  H8
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    3 C4   N4   C16
CONECT      C15    3 N5   O1   C16
CONECT      C17    3 C16  C18  H17
CONECT      C1     4 N1   H1   H1A  H24
CONECT      C2     3 N1   N2   N6
CONECT      N2     3 C2   C3   HN2
CONECT      C3     3 C4   N2   C18
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      N4     2 C13  C14
CONECT      C14    3 N4   N5   H14
CONECT      N5     3 C15  C14  HN5
CONECT      O1     1 C15
CONECT      C16    3 C13  C15  C17
CONECT      C18    3 C17  C3   N6
CONECT      N6     2 C2   C18
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      HN2    1 N2
CONECT      H23    1 N1
CONECT      H24    1 C1
END   
HET    AEK             49
HETNAM     AEK 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3
HETNAM   2 AEK ,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      AEK    C18 H24 N6 O1

RESIDUE   AEL     53
CONECT      C11    3 O15  C5   N12
CONECT      C13    3 C7   N12  O14
CONECT      O15    1 C11
CONECT      C18    3 C17  N19  N22
CONECT      C20    3 N19  C21  C23
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C11  C4   C6
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C13  C6   C8
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C1   C9   H6
CONECT      N12    3 C11  C13  C16
CONECT      O14    1 C13
CONECT      C16    4 N12  C17  H7   H8
CONECT      C17    4 C18  C16  H9   H10
CONECT      N19    3 C18  C20  C27
CONECT      C21    3 C20  N22  C26
CONECT      N22    2 C18  C21
CONECT      C23    3 C20  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  H13
CONECT      C27    3 N19  C28  C32
CONECT      C28    3 C27  C29  H14
CONECT      C29    3 C28  N30  H15
CONECT      N30    2 C29  C31
CONECT      C31    3 N30  C32  H16
CONECT      C32    3 C27  C31  H17
CONECT      C33    4 C25  H18  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
END   
HET    AEL             53
HETNAM     AEL 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]et
HETNAM   2 AEL hyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
FORMUL      AEL    C27 H20 N4 O2

RESIDUE   AEM     10
CONECT      C1     3 N1   C2   HA
CONECT      N1     2 C1   H1
CONECT      C2     4 C1   N2  H2C1 H2C2
CONECT      N2     3 C2  H2N1 H2N2
CONECT      HA     1 C1
CONECT      H1     1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    AEM             10
HETNAM     AEM 2-AMINOETHANIMIDIC ACID
FORMUL      AEM    C2 H6 N2

RESIDUE   AEN     37
CONECT      C1     3 C2   C9   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  N6'
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      C2'    3 C1'  O2'  N3'
CONECT      O2'    1 C2'
CONECT      N3'    3 C2'  C4' HN'3
CONECT      C4'    4 N3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  N6' H5'1 H5'2
CONECT      N6'    3 C5   C5' HN'6
CONECT      S      4 C1   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     HN'3    1 N3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN'6    1 N6'
CONECT     HOS3    1 O3S
END   
HET    AEN             37
HETNAM     AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
FORMUL      AEN    C14 H16 N2 O4 S1

RESIDUE   AEO     45
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C1   C9   H6
CONECT      C11    3 C5   N12  O15
CONECT      N12    3 C11  C13  C16
CONECT      C13    3 C7   N12  O14
CONECT      O14    1 C13
CONECT      O15    1 C11
CONECT      C16    4 N12  C17  H7   H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    3 C17  N19  N22
CONECT      N19    3 C18  C20  C23
CONECT      C20    3 N19  N21  S24
CONECT      N21    3 C20  N22  H11
CONECT      N22    2 C18  N21
CONECT      C23    3 N19  C25  C29
CONECT      S24    1 C20
CONECT      C25    3 C23  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C23  C28  H16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 N21
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C29
END   
HET    AEO             45
HETNAM     AEO 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-tri
HETNAM   2 AEO azol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
FORMUL      AEO    C22 H16 N4 O2 S1

RESIDUE   AEP     29
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   P    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      P      4 C1   C4   O1P  O2P
CONECT      C4     4 P    C6   H41  H42
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C4   C5   C7   H6
CONECT      C7     3 C6   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
END   
HET    AEP             29
HETNAM     AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-MET
HETNAM   2 AEP HYL-PROPIONIC ACID
FORMUL      AEP    C7 H14 N1 O6 P1

RESIDUE   AEQ     35
CONECT      C6     3 C7   C13  N
CONECT      C1     4 C2   C    H1   H2
CONECT      C5     4 C4   C7   H3   H4
CONECT      C4     4 C5   C3   H5   H6
CONECT      C3     4 C4   N    H7   H8
CONECT      C2     4 C1   H9   H10  H11
CONECT      C7     3 C6   C5   C8
CONECT      C9     3 C8   C10  C12
CONECT      O      1 C
CONECT      C8     3 C7   C9   H12
CONECT      C10    3 C9   O2   O1
CONECT      C11    4 O1   H13  H14  H15
CONECT      C13    3 C6   C12  H16
CONECT      C12    3 C9   C13  H17
CONECT      O2     1 C10
CONECT      O1     2 C10  C11
CONECT      N      3 C6   C3   C
CONECT      C      3 C1   O    N
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C8
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C12
END   
HET    AEQ             35
HETNAM     AEQ methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carbox
HETNAM   2 AEQ ylate
FORMUL      AEQ    C14 H17 N1 O3

RESIDUE   AER     57
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  C20
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    AER             57
HETSYN     AER (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2
HETSYN   2 AER ,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenan
HETSYN   3 AER thren-3-ol
HETNAM     AER Abiraterone
FORMUL      AER    C24 H31 N1 O1

RESIDUE   AES     23
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S    C6
CONECT      S      4 C1   F    O1S  O2S
CONECT      F      1 S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    AES             23
HETSYN     AES AEBSF
HETNAM     AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
FORMUL      AES    C8 H10 F1 N1 O2 S1

RESIDUE   AET     57
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CM6  C10
CONECT      CM6    4 N6  HM61 HM62 HM63
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    3 N6   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    3 C12  ODA  ODB
CONECT      ODA    1 C13
CONECT      ODB    2 C13  H13
CONECT      C14    4 C12  O14  C15  H14
CONECT      O14    2 C14  HO4
CONECT      C15    4 C14 H151 H152 H153
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H2     1 C2
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT      H13    1 ODB
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AET             57
HETSYN     AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOP
HETSYN   2 AET HOSPHATE
HETNAM     AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THR
HETNAM   2 AET EONINE-5'-MONOPHOSPHATE
FORMUL      AET    C16 H23 N6 O11 P1

RESIDUE   AEU     47
CONECT      C10    3 C08  N11 H101
CONECT      C13    3 C07  C12 H131
CONECT      C15    4 N14  C16 H151 H152
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C19  O22
CONECT      C21    3 C20  C16 H211
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C23  C27 H281
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C13  C06  C08
CONECT      C08    3 C10  C07  N09
CONECT      N09    3 C05  C08 H091
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  N14
CONECT      N14    3 C15  C12 H141
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      O22    2 C20  C23
CONECT      C23    3 C24  C28  O22
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C26  C28 H271
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H091    1 N09
CONECT     H141    1 N14
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H271    1 C27
END   
HET    AEU             47
HETNAM     AEU N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
FORMUL      AEU    C24 H19 N3 O1

RESIDUE   AEV     40
CONECT      CAH    3 CAF  CAU  H1
CONECT      CAF    3 CAH  CAG  H2
CONECT      CAG    3 CAF  CAJ  H3
CONECT      CAJ    3 CAG  CAW  H4
CONECT      CAW    3 CAJ  CAU  CBA
CONECT      CAU    3 CAH  CAW  CAP
CONECT      CAP    3 CAU  OAB  OAO
CONECT      OAB    1 CAP
CONECT      OAO    2 CAP  CBA
CONECT      CBA    4 CAW  OAO  CAX  H5
CONECT      CAX    3 CBA  CAS  CAQ
CONECT      CAS    3 CAX  OAC  NBB
CONECT      OAC    1 CAS
CONECT      CAQ    3 CAX  CAA  NAM
CONECT      CAA    4 CAQ  H6   H7   H8
CONECT      NAM    3 CAQ  NBB  H9
CONECT      NBB    3 CAS  NAM  CAV
CONECT      CAV    3 NBB  NAL  NAN
CONECT      NAL    3 CAV  CAY  H10
CONECT      CAY    3 NAL  CAK  CAZ
CONECT      CAK    3 CAY  CAI  H11
CONECT      CAI    3 CAK  CAR  H12
CONECT      CAR    3 CAI  CLD  CAT
CONECT      CLD    1 CAR
CONECT      CAT    3 CAR  CLE  CAZ
CONECT      CLE    1 CAT
CONECT      CAZ    3 CAY  CAT  NAN
CONECT      NAN    2 CAV  CAZ
CONECT      H1     1 CAH
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAJ
CONECT      H5     1 CBA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAM
CONECT      H10    1 NAL
CONECT      H11    1 CAK
CONECT      H12    1 CAI
END   
HET    AEV             40
HETNAM     AEV 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-
HETNAM   2 AEV 3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyr
HETNAM   3 AEV azol-3-one
FORMUL      AEV    C19 H12 Cl2 N4 O3

RESIDUE   AEW     48
CONECT      CAV    4 CAU HAV1 HAV2 HAV3
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAM HAQ1 HAQ2
CONECT      CAM    3 CAQ  CAH  CAN
CONECT      CAH    3 CAM  CAC  HAH
CONECT      CAC    3 CAH  OAA  NAD
CONECT      OAA    1 CAC
CONECT      CAN    3 CAM  CAI  HAN
CONECT      CAI    3 CAN  NAD  HAI
CONECT      NAD    3 CAC  CAI  CAE
CONECT      CAE    4 NAD  CAF HAE1 HAE2
CONECT      CAF    3 CAE  CAG  CAJ
CONECT      CAG    3 CAF  CAB  CAK
CONECT      CAB    4 CAG HAB1 HAB2 HAB3
CONECT      CAJ    3 CAF  CAO  HAJ
CONECT      CAO    3 CAJ  CAP  HAO
CONECT      CAP    3 CAO  CAK  HAP
CONECT      CAK    3 CAG  CAP  NAL
CONECT      NAL    3 CAK HAL1 HAL2
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAH    1 CAH
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAJ    1 CAJ
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAL1    1 NAL
CONECT     HAL2    1 NAL
END   
HET    AEW             48
HETNAM     AEW 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
FORMUL      AEW    C19 H26 N2 O1

RESIDUE   AEX     35
CONECT      C10    3 C08  N11 H101
CONECT      C13    3 C07  C12 H131
CONECT      C15    4 N14  C16 H151 H152
CONECT      C17    4 C16  C18 H172 H171
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C13  C05  C08
CONECT      C08    3 C10  C07  N09
CONECT      N09    3 C04  C08 H091
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  N14
CONECT      N14    3 C15  C12 H141
CONECT      C16    4 C15  C17 H162 H161
CONECT      C18    4 C17 H181 H183 H182
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H091    1 N09
CONECT     H141    1 N14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT     H182    1 C18
END   
HET    AEX             35
HETNAM     AEX N-butyl-9H-beta-carbolin-3-amine
FORMUL      AEX    C15 H17 N3

RESIDUE   AEY     28
CONECT      C05    3 C06  C03  H1
CONECT      C06    3 C05  C11  C04
CONECT      C01    3 C02  C03  H2
CONECT      N14    2 C10  C09
CONECT      C11    4 C06  O18  H3   H4
CONECT      C02    3 C01  C04  H5
CONECT      C03    3 C05  C01  H6
CONECT      C04    3 C06  C02  H7
CONECT      N17    3 C10  H8   H9
CONECT      C10    3 N14  N17  N13
CONECT      C09    3 N14  C07  O18
CONECT      C07    3 C09  N12  C08
CONECT      N12    3 C07  N15  H10
CONECT      N15    2 N12  N16
CONECT      N16    2 N15  C08
CONECT      C08    3 C07  N16  N13
CONECT      N13    2 C10  C08
CONECT      O18    2 C11  C09
CONECT      H1     1 C05
CONECT      H2     1 C01
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H10    1 N12
END   
HET    AEY             28
HETNAM     AEY 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amin
HETNAM   2 AEY e
FORMUL      AEY    C11 H10 N6 O1

RESIDUE   AEZ     26
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   C7   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C7     3 C5   C1   N9
CONECT      C10    3 N8   N9   H5
CONECT      C3     4 C4   C2   O3   H6
CONECT      C1     3 C7   C2   N8
CONECT      C2     4 C3   C1   O2   H7
CONECT      O2     2 C2   H8
CONECT      O4     2 C4   H9
CONECT      O3     2 C3   H10
CONECT      O6     2 C6   H11
CONECT      N8     2 C10  C1
CONECT      N9     3 C7   C10  H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 O2
CONECT      H9     1 O4
CONECT      H10    1 O3
CONECT      H11    1 O6
CONECT      H12    1 N9
END   
HET    AEZ             26
HETNAM     AEZ (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tet
HETNAM   2 AEZ rahydro-1~{H}-benzimidazole-4,5,6-triol
FORMUL      AEZ    C8 H12 N2 O4

RESIDUE    AF     25
CONECT      N      3 C2   HN1  HN2
CONECT      C2     3 N    C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  C9A
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     4 C8A  C9A  H91  H92
CONECT      C9A    3 C4A  C9   C1
CONECT      C1     3 C2   C9A  H1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
END   
HET    AF              25
HETNAM     AF  2-AMINOFLUORENE
FORMUL      AF     C13 H11 N1

RESIDUE   AF0     50
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   F2
CONECT      C3     3 C1   C7   F3
CONECT      C4     4 C1   S    H1   H2
CONECT      C5     3 C2   C6   F1
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C3   C6   F4
CONECT      C8     4 C9   C20  H3   H4
CONECT      C9     4 C8   N1   H5   H6
CONECT      C10    3 C11  C12  N2
CONECT      C11    3 C10  C16  H7
CONECT      C12    3 C10  C13  H8
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  N1
CONECT      C15    4 C13  C18  H9   H10
CONECT      C16    3 C11  C14  H11
CONECT      C17    4 C6   H12  H13  H14
CONECT      C18    4 C15  C19  H15  H16
CONECT      C19    3 C18  N1   O2
CONECT      C20    4 C8   H17  H18  H19
CONECT      F1     1 C5
CONECT      F2     1 C2
CONECT      F3     1 C3
CONECT      F4     1 C7
CONECT      N1     3 C9   C14  C19
CONECT      N2     3 C10  S    H20
CONECT      O1     1 S
CONECT      O2     1 C19
CONECT      O3     1 S
CONECT      S      4 C4   N2   O1   O3
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 N2
END   
HET    AF0             50
HETSYN     AF0 AMF4
HETNAM     AF0 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2
HETNAM   2 AF0 ,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
FORMUL      AF0    C20 H20 F4 N2 O3 S1

RESIDUE   AF1     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      N4     3 C4   C1H  HN4
CONECT      C1H    4 N4   C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H  H7H H7HA
CONECT      O2H    2 C2H HO2H
CONECT      O3H    2 C3H HO3H
CONECT      O4H    2 C4H HO4H
CONECT      O7H    2 C7H HO7H
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6B    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT      H7H    1 C7H
CONECT     H7HA    1 C7H
CONECT     HO2H    1 O2H
CONECT     HO3H    1 O3H
CONECT     HO4H    1 O4H
CONECT     HO7H    1 O7H
CONECT      HO1    1 O1
END   
HET    AF1             45
HETSYN     AF1 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydro
HETSYN   2 AF1 xymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose; 4,6-
HETSYN   3 AF1 dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxyme
HETSYN   4 AF1 thyl)cyclohex-2-en-1-yl]amino}-D-glucose; 4,6-dideoxy-4
HETSYN   5 AF1 -{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cycl
HETSYN   6 AF1 ohex-2-en-1-yl]amino}-glucose
HETNAM     AF1 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydro
HETNAM   2 AF1 xymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose
FORMUL      AF1    C13 H23 N1 O8

RESIDUE   AF2     36
CONECT      F      1 C2'
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 F    C1'  C3'  H2'
CONECT      OP1    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    AF2             36
HETNAM     AF2 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
FORMUL      AF2    C10 H13 F1 N5 O6 P1

RESIDUE   AF3      4
CONECT      AL     3 F1   F2   F3
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
END   
HET    AF3              4
HETNAM     AF3 ALUMINUM FLUORIDE
FORMUL      AF3    Al1 F3

RESIDUE   AF4     61
CONECT      C1     4 C2   H30  H32  H31
CONECT      C2     4 C1   C3   N4   H33
CONECT      C3     4 C2   H34  H35  H36
CONECT      N4     3 C2   C5   H37
CONECT      C5     4 N4   N6   C7   H5
CONECT      N6     3 C5   H38  H39
CONECT      C7     3 C5   C10  C8
CONECT      C10    3 C7   C11  H42
CONECT      C11    3 C10  C12  H43
CONECT      C8     3 C7   C9   H40
CONECT      C9     3 C8   C12  H41
CONECT      C12    3 C11  C9   C13
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  O16  H45
CONECT      O16    2 C15  C17
CONECT      C14    3 C13  C17  H44
CONECT      C17    3 O16  C14  C18
CONECT      C18    3 C17  C21  C19
CONECT      C21    3 C18  C22  H48
CONECT      C22    3 C21  C23  H49
CONECT      C19    3 C18  C20  H46
CONECT      C20    3 C19  C23  H47
CONECT      C23    3 C22  C20  C24
CONECT      C24    4 C23  N25  N26  H24
CONECT      N25    3 C24  H50  H51
CONECT      N26    3 C24  C27  H52
CONECT      C27    4 N26  C29  C28  H53
CONECT      C29    4 C27  H57  H59  H58
CONECT      C28    4 C27  H54  H55  H56
CONECT      H30    1 C1
CONECT      H32    1 C1
CONECT      H31    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C3
CONECT      H37    1 N4
CONECT      H5     1 C5
CONECT      H38    1 N6
CONECT      H39    1 N6
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H40    1 C8
CONECT      H41    1 C9
CONECT      H45    1 C15
CONECT      H44    1 C14
CONECT      H48    1 C21
CONECT      H49    1 C22
CONECT      H46    1 C19
CONECT      H47    1 C20
CONECT      H24    1 C24
CONECT      H50    1 N25
CONECT      H51    1 N25
CONECT      H52    1 N26
CONECT      H53    1 C27
CONECT      H57    1 C29
CONECT      H59    1 C29
CONECT      H58    1 C29
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C28
END   
HET    AF4             61
HETNAM     AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      AF4    C24 H32 N4 O1

RESIDUE   AF5     47
CONECT      N01    3 C02  C05  C13
CONECT      C02    4 N01  C03  C04 H021
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C02  C03 H041 H042
CONECT      C05    3 N01  C06 H051
CONECT      C06    3 C05  C07  C10
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H1
CONECT      O09    1 C07
CONECT      C10    3 C06  O11  C12
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C27
CONECT      C13    3 N01  C12  C14
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  N19  C22 H181
CONECT      N19    3 C18  C20  C24
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C18  C21  N23 H221
CONECT      N23    3 C22 H231 H232
CONECT      C24    3 C14  N19  C25
CONECT      C25    3 C24  F26  C27
CONECT      F26    1 C25
CONECT      C27    3 C12  C25 H271
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT      H1     1 O08
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H271    1 C27
END   
HET    AF5             47
HETNAM     AF5 (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8
HETNAM   2 AF5 ,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quin
HETNAM   3 AF5 oline-2-carboxylic acid
FORMUL      AF5    C20 H20 F1 N3 O3

RESIDUE   AF6     36
CONECT      C10    3 C08  N11 H101
CONECT      C13    3 C07  C12 H131
CONECT      C15    4 N14  C16 H152 H151
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C16 H211
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C13  C06  C08
CONECT      C08    3 C10  C07  N09
CONECT      N09    3 C05  C08 H091
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  N11  N14
CONECT      N14    3 C15  C12 H141
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H091    1 N09
CONECT     H141    1 N14
CONECT     H181    1 C18
CONECT     H191    1 C19
END   
HET    AF6             36
HETNAM     AF6 N-benzyl-9H-beta-carbolin-3-amine
FORMUL      AF6    C18 H15 N3

RESIDUE   AF7     85
CONECT      C10    4 C15  C17  C08 H101
CONECT      C13    3 C07  C12  C26
CONECT      C15    4 C10  C11 H152 H151
CONECT      C17    4 C10  C23  C32  C33
CONECT      C20    3 C09  C26  O02
CONECT      C21    4 C06 H211 H213 H212
CONECT      C22    4 C34  C12  C29 H221
CONECT      C24    4 C07 H241 H243 H242
CONECT      C28    4 C14  C30 H281 H282
CONECT      C06    4 C21  C07  C09  C11
CONECT      C07    4 C13  C24  C06  C16
CONECT      C08    4 C10  C09  C18  C25
CONECT      C09    4 C20  C06  C08 H091
CONECT      C11    4 C15  C06 H111 H112
CONECT      C14    4 C28  C19  C31  C12
CONECT      C16    4 C07  C19 H161 H162
CONECT      C18    4 C08  C27 H181 H182
CONECT      C19    4 C14  C16 H191 H192
CONECT      C23    4 C17  C27  O01 H231
CONECT      C30    4 C28  C29 H302 H301
CONECT      C31    4 C14 H313 H311 H312
CONECT      C32    4 C17 H321 H322 H323
CONECT      C33    3 C17  O03  O04
CONECT      C34    4 C22 H341 H343 H342
CONECT      C35    4 C29 H353 H351 H352
CONECT      C36    3 C37  O01  O05
CONECT      C37    4 C36 H373 H371 H372
CONECT      C12    4 C13  C22  C14 H121
CONECT      C25    4 C08 H251 H252 H253
CONECT      C26    3 C13  C20 H261
CONECT      C27    4 C18  C23 H271 H272
CONECT      C29    4 C22  C30  C35 H291
CONECT      O01    2 C23  C36
CONECT      O02    1 C20
CONECT      O03    1 C33
CONECT      O04    2 C33  H1
CONECT      O05    1 C36
CONECT     H101    1 C10
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H343    1 C34
CONECT     H342    1 C34
CONECT     H353    1 C35
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H373    1 C37
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H121    1 C12
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT      H1     1 O04
END   
HET    AF7             85
HETNAM     AF7 (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours
HETNAM   2 AF7 -12-en-23-oic acid
FORMUL      AF7    C32 H48 O5

RESIDUE   AF8     70
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C3
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 S1   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    AF8             70
HETNAM     AF8 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(
HETNAM   2 AF8 1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylb
HETNAM   3 AF8 utan-2-yl}benzamide
FORMUL      AF8    C28 H31 N3 O6 S2

RESIDUE   AF9     43
CONECT      S1     4 O4   O5   N6   C15
CONECT      O2     2 C13  C20
CONECT      O3     2 C18  C21
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N6     3 S1   H1   H2
CONECT      N7     2 C22  C24
CONECT      N8     2 C23  C24
CONECT      N9     3 C22  H3   H4
CONECT      N10    3 C24  H5   H6
CONECT      C11    4 C12  C16  C17  H7
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 O2   C12  C19
CONECT      C14    3 C12  C18  H8
CONECT      C15    3 S1   C18  C19
CONECT      C16    4 C11  H9   H10  H11
CONECT      C17    4 C11  H12  H13  H14
CONECT      C18    3 O3   C14  C15
CONECT      C19    3 C13  C15  H15
CONECT      C20    3 O2   C22  C23
CONECT      C21    4 O3   H16  H17  H18
CONECT      C22    3 N7   N9   C20
CONECT      C23    3 N8   C20  H19
CONECT      C24    3 N7   N8   N10
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H3     1 N9
CONECT      H4     1 N9
CONECT      H5     1 N10
CONECT      H6     1 N10
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C23
END   
HET    AF9             43
HETSYN     AF9 AF-219
HETNAM     AF9 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan
HETNAM   2 AF9 -2-yl-benzenesulfonamide
FORMUL      AF9    C14 H19 N5 O4 S1

RESIDUE   AFA     39
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AFA             39
HETNAM     AFA N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE
FORMUL      AFA    C13 H20 N2 O4

RESIDUE   AFB     44
CONECT      OC7    2 C7   HO7
CONECT      C7     4 OC7  C8   C6   HC7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C9   C4   H5
CONECT      C9     4 C8   C5   C10  H9
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      O16    2 C15  C1
CONECT      C1     3 O16  OC1  C2
CONECT      OC1    1 C1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     4 C5   C3   OC4  HC4
CONECT      OC4    2 C4   HO4
CONECT      HO7    1 OC7
CONECT      HC7    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HC4    1 C4
CONECT      HO4    1 OC4
END   
HET    AFB             44
HETSYN     AFB BREFELDIN A
HETNAM     AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-M
HETNAM   2 AFB ETHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE
FORMUL      AFB    C16 H24 O4

RESIDUE   AFC     49
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CG   HA
CONECT      CB     4 CA   CD   HB2  HB3
CONECT      C      3 O    CG   OXT
CONECT      O      1 C
CONECT      CD     4 CB   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CI   HF1  HF2
CONECT      CI     4 CF   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   CN2  CN1  HM
CONECT      CN2    4 CM  HN21 HN22 HN23
CONECT      CN1    4 CM   CO1 HN11 HN12
CONECT      CO1    4 CN1 HO11 HO12 HO13
CONECT      CG     4 CA   C    HG1  HG2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM     1 CM
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HO11    1 CO1
CONECT     HO12    1 CO1
CONECT     HO13    1 CO1
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    AFC             49
HETNAM     AFC (3R,12R)-3-amino-12-methyltetradecanoic acid
FORMUL      AFC    C15 H31 N1 O2

RESIDUE   AFD     24
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO1    1 O1
END   
HET    AFD             24
HETSYN     AFD alpha-D-allose; D-allose; allose
HETNAM     AFD alpha-D-allopyranose
FORMUL      AFD    C6 H12 O6

RESIDUE   AFE     51
CONECT      O9     2 C23  HO9
CONECT      C23    4 O9   C22  C24  H23
CONECT      C22    4 C23  O22  C21  H22
CONECT      O22    2 C22 HO22
CONECT      C24    4 C23  O61  C25  H24
CONECT      O61    2 C24 HO61
CONECT      C25    4 C24  C51  O7   H25
CONECT      C51    4 C25 H512 H513 H511
CONECT      O7     2 C25  C21
CONECT      C21    4 C22  O7   O8   H21
CONECT      O8     2 C21  C3
CONECT      C3     3 O8   C4   C2
CONECT      C4     3 C3   O2   C10
CONECT      O2     1 C4
CONECT      C2     3 C3   C11  O1
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O5   C15
CONECT      O5     2 C14  HO5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   O4   C6
CONECT      O4     2 C7   HO4
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  O3
CONECT      C10    3 C4   C9   C5
CONECT      O3     2 C5   HO3
CONECT      HO9    1 O9
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     HO61    1 O61
CONECT      H25    1 C25
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H511    1 C51
CONECT      H21    1 C21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO5    1 O5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    AFE             51
HETSYN     AFE afzelin; kaempherol 3-O-alpha-rhamnoside
HETNAM     AFE 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl
HETNAM   2 AFE  6-deoxy-alpha-L-mannopyranoside
FORMUL      AFE    C21 H20 O10

RESIDUE   AFF     30
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C40  HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     4 C10  C13  HD   HU
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C5   C11  C13
CONECT      C13    3 C8   C9   C12
CONECT      C40    3 N2   O40  C31
CONECT      O40    1 C40
CONECT      C31    4 C40  H33  H31  H32
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HD     1 C9
CONECT      HU     1 C9
CONECT      H33    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
END   
HET    AFF             30
HETNAM     AFF 2-ACETYLAMINOFLUORENE-3-YL
FORMUL      AFF    C15 H13 N1 O1

RESIDUE   AFG     60
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  N29
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C35  C38  C43
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C39  C42  H43
CONECT      N29    3 C8   C32  H29
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H29    1 N29
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    AFG             60
HETNAM     AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE
FORMUL      AFG    C23 H23 N6 O7 P1

RESIDUE   AFH     66
CONECT      N9     3 C8   C4   C1D
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1D    4 N9   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3A
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  F    H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  C7'  O6'  H6'
CONECT      C7'    4 C6'  O7' H7'1 H7'2
CONECT      F      1 C2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    2 C7' HO7'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3A    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HO7'    1 O7'
END   
HET    AFH             66
HETSYN     AFH [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETSYN   2 AFH ETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2
HETSYN   3 AFH -DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PY
HETSYN   4 AFH RAN-2-YL DIHYDROGEN DIPHOSPHATE
HETNAM     AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE
FORMUL      AFH    C17 H26 F1 N5 O15 P2

RESIDUE   AFI     45
CONECT      O1     1 C1
CONECT      O2     2 C4   H2
CONECT      C1     3 O1   C2   C9
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 O2   C3   C10
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   HA
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O6     2 C3   H6
CONECT      C11    4 C12  C16 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C2   C11  C15
CONECT      CL     1 C20
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H2     1 O2
CONECT      H5     1 C5
CONECT      HA     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    AFI             45
HETNAM     AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2
HETNAM   2 AFI H)-NAPHTHALENONE
FORMUL      AFI    C22 H19 Cl1 O3

RESIDUE   AFJ     82
CONECT      S1     2 C2   C79
CONECT      C2     4 S1   C5   H2   H2A
CONECT      C5     4 C2   C8   H5   H5A
CONECT      C8     4 C5   N10  C30  H8
CONECT      N10    3 C8   C12 HN10
CONECT      C12    3 N10  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  C17  H14 H14A
CONECT      C17    4 C14  C20  H17 H17A
CONECT      C20    4 C17  C22  C26  H20
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C26    4 C20  H26 H26A H26B
CONECT      C30    3 C8   O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C34 HN32
CONECT      C34    4 N32  C36  C66  H34
CONECT      C36    4 C34  O38  C40  H36
CONECT      O38    2 C36 HO38
CONECT      C40    4 C36  C43  H40 H40A
CONECT      C43    4 C40  C45  C49  H43
CONECT      C45    4 C43  H45 H45A H45B
CONECT      C49    3 C43  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C53 HN51
CONECT      C53    4 N51  C56  H53 H53A
CONECT      C56    4 C53  C59  H56 H56A
CONECT      C59    4 C56  C62  H59 H59A
CONECT      C62    4 C59  H62 H62A H62B
CONECT      C66    4 C34  C69  H66 H66A
CONECT      C69    4 C66  C71  C75  H69
CONECT      C71    4 C69  H71 H71A H71B
CONECT      C75    4 C69  H75 H75A H75B
CONECT      C79    4 S1   H79 H79A H79B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     HO38    1 O38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT     HN51    1 N51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H69    1 C69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT     H71B    1 C71
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT     H75B    1 C75
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT     H79B    1 C79
END   
HET    AFJ             82
HETSYN     AFJ (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pe
HETSYN   2 AFJ ntanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic a
HETSYN   3 AFJ cid butylamide
HETNAM     AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-meth
HETNAM   2 AFJ ylpentanoyl)-L-methionyl]amino}octanamide
FORMUL      AFJ    C25 H49 N3 O4 S1

RESIDUE   AFK     34
CONECT      C1     3 C2   C7   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H3   H4   H5
CONECT      C6     3 C4   C7   H6
CONECT      C14    3 CL   C13  C8
CONECT      CL     1 C14
CONECT      C13    3 C14  C11  H7
CONECT      C11    3 C13  C12  C10
CONECT      C12    4 C11  N    H8   H9
CONECT      N      3 C12  H10  H11
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C10  C8   H14
CONECT      C8     3 C14  C9   C7
CONECT      C7     3 C1   C6   C8
CONECT      O      2 C1   C
CONECT      C      4 O    H15  H16  H17
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    AFK             34
HETNAM     AFK [3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methan
HETNAM   2 AFK amine
FORMUL      AFK    C15 H16 Cl1 N1 O1

RESIDUE   AFL     23
CONECT      C1     4 C2   O1L  O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   HB
CONECT      C4     4 C3   C5   O4   HC
CONECT      C5     4 C4   C6   O5   HD
CONECT      C6     4 C5   HA1  HB2  HC3
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      O4     2 C4   H4
CONECT      O1L    2 C1   HE
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      HD     1 C5
CONECT      HA1    1 C6
CONECT      HB2    1 C6
CONECT      HC3    1 C6
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      HE     1 O1L
END   
HET    AFL             23
HETNAM     AFL ALPHA-L-FUCOSE
FORMUL      AFL    C6 H12 O5

RESIDUE   AFM     58
CONECT      C10    3 O09  C11  C18
CONECT      C13    3 C17  C12  N14
CONECT      C17    3 C13  C16  C18
CONECT      C21    4 C22  N20  H1   H2
CONECT      C22    4 C21  C06  H3   H4
CONECT      C24    3 C02  C23  C25
CONECT      C28    3 C27  C29  N32
CONECT      F01    1 C02
CONECT      C02    3 C24  F01  C03
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  C23
CONECT      C06    4 C22  C05  C07  H7
CONECT      C07    4 C06  C08  C19  H8
CONECT      C08    4 C07  O09  H9   H10
CONECT      O09    2 C10  C08
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      N14    3 C13  N15  H13
CONECT      N15    2 N14  C16
CONECT      C16    3 C17  N15  H14
CONECT      C18    3 C10  C17  H15
CONECT      C19    4 C07  N20  H16  H17
CONECT      N20    3 C21  C19  H18
CONECT      C23    3 C24  C05  H20
CONECT      C25    3 C24  N26  O33
CONECT      N26    3 C25  C27  H21
CONECT      C27    4 C28  N26  H22  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  N31  H25
CONECT      N31    3 C30  N32  H26
CONECT      N32    2 C28  N31
CONECT      O33    1 C25
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N20
CONECT      H20    1 C23
CONECT      H21    1 N26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 N31
END   
HET    AFM             58
HETNAM     AFM 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}pip
HETNAM   2 AFM eridin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
FORMUL      AFM    C24 H25 F1 N6 O2

RESIDUE   AFN     38
CONECT      C8A    4 C9   O7  H8A2  H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C9   C9B  C6A  H9A
CONECT      C9B    3 C9A  C5A  C10
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 C9A  O7   O6A  H6A
CONECT      O6A    2 C6A  C5A
CONECT      C5A    3 C9B  O6A  C5B
CONECT      C5B    3 C5A  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C4A    3 C4B  C10  C3A
CONECT      C10    3 C9B  C4A  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C3A  C1
CONECT      C3A    3 C4A  C12  C3
CONECT      C3     4 C3A  C2A  H31  H32
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C1     3 C12  C2A  O1
CONECT      O1     1 C1
CONECT     H8A2    1 C8A
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
END   
HET    AFN             38
HETNAM     AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
FORMUL      AFN    C17 H14 O7

RESIDUE   AFO     44
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      C1'    4 O1   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  C7'  H6' H6'A
CONECT      C7'    4 C6'  C8'  H7' H7'A
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
END   
HET    AFO             44
HETSYN     AFO octyl alpha-D-arabinoside; octyl D-arabinoside; octyl a
HETSYN   2 AFO rabinoside
HETNAM     AFO octyl alpha-D-arabinofuranoside
FORMUL      AFO    C13 H26 O5

RESIDUE   AFP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P6
CONECT      O5P    2 P6  HOP5
CONECT      O6P    2 P6  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AFP             34
HETSYN     AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE; 1,6-di-O-phosphono-alph
HETSYN   2 AFP a-D-fructose; 1,6-di-O-phosphono-D-fructose; 1,6-di-O-p
HETSYN   3 AFP hosphono-fructose
HETNAM     AFP 1,6-di-O-phosphono-alpha-D-fructofuranose
FORMUL      AFP    C6 H14 O12 P2

RESIDUE   AFQ     51
CONECT      C2     3 O16  N3   C1
CONECT      O16    1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N17  N5
CONECT      N17    3 C4  HN17 HN1A
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C18  C9
CONECT      C18    4 C10  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C26  C23  H22
CONECT      C26    4 C22  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C9     3 C10  N11  C8
CONECT      N11    2 C9   C12
CONECT      C12    3 N11  N14  N13
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  H15 H15A H15B
CONECT      N13    3 C12  C8  HN13
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      HN3    1 N3
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN13    1 N13
CONECT      H7     1 C7
END   
HET    AFQ             51
HETNAM     AFQ 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methyl
HETNAM   2 AFQ amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      AFQ    C18 H25 N7 O1

RESIDUE   AFR     21
CONECT      F1     1 C5
CONECT      C5     4 F1   C4   C6   O5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H6     1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO3    1 O3
END   
HET    AFR             21
HETSYN     AFR 2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE; alpha-D-threo-hex
HETSYN   2 AFR o-2,5-diulo-5,1-syl fluoride; D-threo-hexo-2,5-diulo-5,
HETSYN   3 AFR 1-syl fluoride; threo-hexo-2,5-diulo-5,1-syl fluoride
HETNAM     AFR alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride
FORMUL      AFR    C6 H9 F1 O5

RESIDUE   AFS     25
CONECT      O1     1 C1
CONECT      N1     3 CA1  H1   H2
CONECT      CA1    4 N1   C1   CB1  H4
CONECT      C1     3 O1   CA1  N2
CONECT      CB1    4 CA1  H5   H6   H7
CONECT      N2     3 C1   CA2  H8
CONECT      CA2    4 N2   CB2  P    H9
CONECT      CB2    4 CA2  H10  H11  H12
CONECT      P      4 CA2  O21  O22  O23
CONECT      O21    2 P    H13
CONECT      O22    2 P    H14
CONECT      O23    1 P
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 CA1
CONECT      H5     1 CB1
CONECT      H6     1 CB1
CONECT      H7     1 CB1
CONECT      H8     1 N2
CONECT      H9     1 CA2
CONECT      H10    1 CB2
CONECT      H11    1 CB2
CONECT      H12    1 CB2
xxCONECT      H13    1 O21
xxCONECT      H14    1 O22
END   
HET    AFS             25
HETSYN     AFS Alafosfalin
HETNAM     AFS N-[(1R)-1-phosphonoethyl]-L-alaninamide
FORMUL      AFS    C5 H13 N2 O4 P1

RESIDUE   AFT     35
CONECT      C8A    3 O7   C9  H8A1
CONECT      C9B    3 C5A  C10  C9A
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 O7   O6A  C9A  H6A
CONECT      O6A    2 C6A  C5A
CONECT      C5A    3 C9B  O6A  C5B
CONECT      C5B    3 C5A  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4  HM1C HM2C HM3C
CONECT      C4A    3 C4B  C10  C3A
CONECT      C10    3 C9B  C4A  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C3A  C1
CONECT      C3A    3 C4A  C12  C3
CONECT      C3     4 C3A  C2A H31C H32C
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C9A    4 C9B  C6A  C9   H9A
CONECT      C1     3 C12  C2A  O1
CONECT      C9     3 C8A  C9A H91C
CONECT      O1     1 C1
CONECT     H8A1    1 C8A
CONECT     H91C    1 C9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
END   
HET    AFT             35
HETNAM     AFT AFLATOXIN B1
FORMUL      AFT    C17 H12 O6

RESIDUE   AFU     50
CONECT      CAA    3 CAF  NAB  H1
CONECT      CAC    3 CAD  NAB  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAH    3 CAI  NAG  OAJ
CONECT      CAI    3 CAH  CAK  CAO
CONECT      CAK    3 CAI  NAL  NAP
CONECT      CAM    3 CAN  NAL  H5
CONECT      CAN    3 CAM  CAO  CAQ
CONECT      CAO    3 CAI  CAN  H6
CONECT      CAQ    3 CAN  CAR  CAV
CONECT      CAR    3 CAQ  CAS  H7
CONECT      CAS    3 CAR  CAT  H8
CONECT      CAT    3 CAS  CAU  H9
CONECT      CAU    3 CAT  CAV  NAW
CONECT      CAV    3 CAQ  CAU  H10
CONECT      CAX    4 CAY  NAW  H11  H12
CONECT      CAY    4 CAX  NAZ  H13  H14
CONECT      CBA    4 CBB  NAZ  H15  H16
CONECT      CBB    4 CBA  NAW  H17  H18
CONECT      NAB    2 CAA  CAC
CONECT      NAG    3 CAE  CAH  H19
CONECT      NAL    2 CAK  CAM
CONECT      NAP    3 CAK  H20  H21
CONECT      NAW    3 CAU  CAX  CBB
CONECT      NAZ    3 CAY  CBA  H22
CONECT      OAJ    1 CAH
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAM
CONECT      H6     1 CAO
CONECT      H7     1 CAR
CONECT      H8     1 CAS
CONECT      H9     1 CAT
CONECT      H10    1 CAV
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 NAG
CONECT      H20    1 NAP
CONECT      H21    1 NAP
CONECT      H22    1 NAZ
END   
HET    AFU             50
HETNAM     AFU 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)py
HETNAM   2 AFU ridine-3-carboxamide
FORMUL      AFU    C21 H22 N6 O1

RESIDUE   AFV     60
CONECT      C      3 C1   C18  F
CONECT      N      3 N1   C10  H1
CONECT      C1     3 C    C2   H2
CONECT      O1     1 C19
CONECT      C2     3 C1   C3   H3
CONECT      O      2 C6   C7
CONECT      N1     2 N    C11
CONECT      N2     3 C14  C15  H4
CONECT      C3     3 C2   C4   C17
CONECT      N3     3 C19  C20  H6
CONECT      C4     4 C3   C5   C16  H7
CONECT      N4     2 C21  C22
CONECT      C5     4 C4   C6   C14  H8
CONECT      C6     4 O    C5   H9   H10
CONECT      C7     3 O    C8   C13
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 N    C9   C12
CONECT      C11    3 N1   C12  H13
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C7   C12  H14
CONECT      C14    4 N2   C5   H15  H16
CONECT      C15    4 N2   C16  H17  H18
CONECT      C16    4 C4   C15  H19  H20
CONECT      C17    3 C3   C18  H21
CONECT      C18    3 C    C17  C19
CONECT      C19    3 O1   N3   C18
CONECT      C20    4 N3   C21  H22  H23
CONECT      C21    3 N4   C20  C25
CONECT      C22    3 N4   C23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C21  C24  H27
CONECT      F      1 C
CONECT      H1     1 N
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
END   
HET    AFV             60
HETNAM     AFV 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}pip
HETNAM   2 AFV eridin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
FORMUL      AFV    C26 H26 F1 N5 O2

RESIDUE   AFW     34
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C5   C14  C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C13  C8
CONECT      F2     1 C14
CONECT      C14    4 C4   F2   F    F1
CONECT      F      1 C14
CONECT      F1     1 C14
CONECT      C3     3 C2   C4   H3
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H4   H5   H6
CONECT      C13    3 C7   CL   C12
CONECT      CL     1 C13
CONECT      C12    3 C13  C10  H7
CONECT      C10    3 C12  C11  C9
CONECT      C11    4 C10  N    H8   H9
CONECT      N      3 C11  H10  H11
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C7   C9   H14
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 C9
CONECT      H14    1 C8
END   
HET    AFW             34
HETNAM     AFW [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phe
HETNAM   2 AFW nyl]methanamine
FORMUL      AFW    C15 H13 Cl1 F3 N1 O1

RESIDUE   AFX     30
CONECT      C1     4 O1   C4'  H1   H1A
CONECT      F1     1 C5'
CONECT      N1     2 C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    1 C3'
CONECT      C4'    3 C1   C3'  C5'
CONECT      C5'    3 F1   C1'  C4'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    AFX             30
HETNAM     AFX (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-
HETNAM   2 AFX (hydroxymethyl)cyclopent-2-en-1-one
FORMUL      AFX    C11 H10 F1 N5 O3

RESIDUE   AFY     59
CONECT      C10    4 C09  S11  H1   H2
CONECT      C12    4 C13  C15  C16  S11
CONECT      C13    4 C12  O14  H3   H4
CONECT      C15    4 C12  O14  H5   H6
CONECT      C16    4 C12  C17  H7   H8
CONECT      C22    4 C02  C23  C24  C25
CONECT      C17    3 C16  O18  O19
CONECT      P27    4 O26  O28  O29  O30
CONECT      O01    2 C02  H9
CONECT      C02    4 C22  O01  C03  H10
CONECT      C03    3 C02  N04  O21
CONECT      N04    3 C03  C05  H11
CONECT      C05    4 N04  C06  H12  H13
CONECT      C06    4 C05  C07  H14  H15
CONECT      C07    3 C06  N08  O20
CONECT      N08    3 C07  C09  H16
CONECT      C09    4 C10  N08  H17  H18
CONECT      S11    2 C10  C12
CONECT      O14    2 C13  C15
CONECT      O18    2 C17  H19
CONECT      O19    1 C17
CONECT      O20    1 C07
CONECT      O21    1 C03
CONECT      C23    4 C22  H20  H21  H22
CONECT      C24    4 C22  H23  H24  H25
CONECT      C25    4 C22  O26  H26  H27
CONECT      O26    2 P27  C25
CONECT      O28    2 P27  H28
CONECT      O29    2 P27  H29
CONECT      O30    1 P27
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 O01
CONECT      H10    1 C02
CONECT      H11    1 N04
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 N08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 O18
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
xxCONECT      H28    1 O28
xxCONECT      H29    1 O29
END   
HET    AFY             59
HETNAM     AFY (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy
HETNAM   2 AFY )butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl
HETNAM   3 AFY )acetic acid
FORMUL      AFY    C16 H29 N2 O10 P1 S1

RESIDUE   AFZ     39
CONECT      N1     3 C2   H24  H25
CONECT      C2     3 N1   N3   C4
CONECT      N3     2 C2   H27
CONECT      C4     3 C2   C7   C5
CONECT      C7     3 C4   C8   H30
CONECT      C8     3 C7   C9   H31
CONECT      C5     3 C4   C6   H28
CONECT      C6     3 C5   C9   H29
CONECT      C9     3 C8   C6   C10
CONECT      C10    3 C9   C13  O11
CONECT      C13    3 C10  C14  H33
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C14  H32
CONECT      C14    3 C13  C12  C15
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H34
CONECT      C17    3 C16  C20  H35
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  N22  N23
CONECT      N22    3 C21  H39  H38
CONECT      N23    2 C21  H41
CONECT      C19    3 C20  C18  H37
CONECT      C18    3 C15  C19  H36
CONECT      H24    1 N1
CONECT      H25    1 N1
CONECT      H27    1 N3
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H33    1 C13
CONECT      H32    1 C12
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H39    1 N22
CONECT      H38    1 N22
CONECT      H41    1 N23
CONECT      H37    1 C19
CONECT      H36    1 C18
END   
HET    AFZ             39
HETNAM     AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN
FORMUL      AFZ    C18 H16 N4 O1

RESIDUE    AG      1
END   
HET    AG               1
HETNAM     AG  SILVER ION
FORMUL      AG     Ag1 1+

RESIDUE   AG0     74
CONECT      O19    1 C17
CONECT      C17    3 O19  C18  O16
CONECT      C18    3 C17  C13  C1
CONECT      C13    3 C18  O20  C14
CONECT      O20    2 C13  H38
CONECT      C1     4 C18  C9   H1   H1A
CONECT      C9     3 C1   N8   N10
CONECT      N8     2 C9   N5
CONECT      N10    2 C9   C4
CONECT      C4     3 N10  N5   N3
CONECT      N5     3 N8   C4   C6
CONECT      C6     3 N5   C7   C12
CONECT      C7     3 C6   C2   H7
CONECT      C12    4 C6   H12 H12A H12B
CONECT      N3     2 C4   C2
CONECT      C2     3 C7   N3   C11
CONECT      C11    4 C2   H11 H11A H11B
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14  C27  C21
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C27    4 C15  C23  C26  H27
CONECT      C23    4 C27  C24  H23 H23A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C21    4 C15  C22  H21 H21A
CONECT      C22    4 C21  C29  H22 H22A
CONECT      C29    3 C22  C30  C28
CONECT      C30    3 C29  C31  H30
CONECT      C28    3 C29  C33  H28
CONECT      C33    3 C28  C34  N32
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  H35 H35A H35B
CONECT      N32    2 C33  C31
CONECT      C31    3 C30  N32  C36
CONECT      C36    4 C31  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 O20
END   
HET    AG0             74
HETNAM     AG0 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]
HETNAM   2 AG0 -3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)m
HETNAM   3 AG0 ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
FORMUL      AG0    C29 H37 N5 O3

RESIDUE   AG1     57
CONECT      C26    3 C25  C27  O2
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  N19
CONECT      C28    3 C23  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C22    3 C29  C40  N19
CONECT      C29    3 C28  C22  C30
CONECT      C40    3 C22  C34  N21
CONECT      C34    3 C40  C33  C36
CONECT      C33    3 C34  C30  C32
CONECT      C30    3 C29  C33  C31
CONECT      C31    3 C30  N20  O41
CONECT      C38    3 C37  N21  H38
CONECT      C37    3 C38  C36  F5
CONECT      C36    3 C34  C37  H36
CONECT      C32    3 C33  N20  O1
CONECT      F5     1 C37
CONECT      N21    3 C40  C38  RU
CONECT      N19    3 C23  C22  RU
CONECT      N20    3 C31  C32  H20
CONECT      O2     2 C26  H2
CONECT      O1     1 C32
CONECT      O41    1 C31
CONECT      RU     4 N21  N19  C12  C14
CONECT      C12    2 RU   O13
CONECT      O13    1 C12
CONECT      C18    3 C14  C17  H18
CONECT      C14    4 RU   C18  C15  C3
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16 H171
CONECT      C3     3 C14  N4   O9
CONECT      C10    4 C6  H101 H102 H103
CONECT      C6     4 C10  C7   N4   H6
CONECT      C7     3 C6   O8   O11
CONECT      N4     3 C3   C6   H4
CONECT      O9     1 C3
CONECT      O8     2 C7   H8
CONECT      O11    1 C7
CONECT      H20    1 N20
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H2     1 O2
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H151    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 O8
END   
HET    AG1             57
HETNAM     AG1 RUTHENIUM PYRIDOCARBAZOLE
FORMUL      AG1    C27 H17 F1 N4 O7 Ru1 2+

RESIDUE   AG2     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    AG2             23
HETSYN     AG2 (4-AMINOBUTYL)GUANIDINE
HETNAM     AG2 AGMATINE
FORMUL      AG2    C5 H14 N4

RESIDUE   AG3     34
CONECT      N      3 CA   C7   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      C7     4 N    C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    AG3             34
HETSYN     AG3 N1-aminopropylagmatine
HETNAM     AG3 1-{4-[(3-aminopropyl)amino]butyl}guanidine
FORMUL      AG3    C8 H21 N5

RESIDUE   AG4     44
CONECT      O14    1 C1
CONECT      C1     3 O14  N15  C6
CONECT      N15    3 C1   C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C19  H17 H17A
CONECT      C19    4 C17  O18  H19 H19A
CONECT      O18    2 C19  C20
CONECT      C20    4 O18  H20 H20A H20B
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C2   H7
CONECT      C5     3 C6   N4   S10
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C7   C3   S8
CONECT      S8     4 C2   O12  O11  N9
CONECT      O12    1 S8
CONECT      O11    1 S8
CONECT      N9     3 S8   HN9 HN9A
CONECT      S10    2 C5   C13
CONECT      C13    3 S10  C21  C25
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C13  C24  H25
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    AG4             44
HETNAM     AG4 N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyrid
HETNAM   2 AG4 ine-3-carboxamide
FORMUL      AG4    C16 H19 N3 O4 S2

RESIDUE   AG5     47
CONECT      O14    1 C1
CONECT      C1     3 O14  N15  C6
CONECT      N15    3 C1   C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  C24  C28
CONECT      C24    3 C18  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C18  C27  H28
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C2   H7
CONECT      C5     3 C6   N4   S10
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C7   C3   S8
CONECT      S8     4 C2   O11  O12  N9
CONECT      O11    1 S8
CONECT      O12    1 S8
CONECT      N9     3 S8   HN9 HN9A
CONECT      S10    2 C5   C13
CONECT      C13    3 S10  C19  C23
CONECT      C19    3 C13  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C13  C22  H23
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    AG5             47
HETNAM     AG5 N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridin
HETNAM   2 AG5 e-3-carboxamide
FORMUL      AG5    C20 H19 N3 O3 S2

RESIDUE   AG6     84
CONECT      N2     3 C7   C8   HN2
CONECT      N3     3 C10  C11  HN3
CONECT      O5     1 C7
CONECT      O6     1 C10
CONECT      C7     3 N2   O5  C241
CONECT      O7     1 C23
CONECT      C8     4 N2   C9   C10  H8
CONECT      C9     4 C8   C26  H19  H29
CONECT      C10    3 N3   O6   C8
CONECT      C11    4 N3   C12  C15  H11
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14 H113 H213
CONECT      C14    4 C13 H114 H214 H314
CONECT      C15    3 C11  C22 H115
CONECT      C22    3 C15  C23 H122
CONECT      C23    3 O7   C22  C30
CONECT      C24    3 C25  C26  H24
CONECT      C25    3 C24  C27  H25
CONECT      C26    3 C9   C24  C28
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C27  C28 H29A
CONECT      C30    3 C23  C31  C32
CONECT      C31    3 C30  C33  H31
CONECT      C32    3 C30  C34  H32
CONECT      C33    3 C31  C35  H33
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     C241    4 C7   N31 C251 H241
CONECT      H8     1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H11    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H314    1 C14
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      N31    3C241 H291 C281
CONECT     C251    4C241 C261 H251  H26
CONECT     H241    1C241
CONECT     C261    4C251 H271 C271 H281
CONECT     H251    1C251
CONECT      H26    1C251
CONECT     H271    1C261
CONECT     C271    3C261  O4   O51
CONECT     H281    1C261
CONECT      O4     2C271  H30
CONECT      O51    1C271
CONECT     H291    1 N31
CONECT     C281    3 N31  O61  O71
CONECT      H30    1 O4
CONECT      O61    2C281 C291
CONECT      O71    1C281
CONECT     C291    4 O61 H311 H321 C301
CONECT     H311    1C291
CONECT     H321    1C291
CONECT     C301    3C291 C311 C351
CONECT     C311    3C301 C321 H351
CONECT     C321    3C311 C331  H36
CONECT     C331    3C321 C341  H37
CONECT     C341    3C331 C351  H38
CONECT     C351    3C301 C341  H39
CONECT     H115    1 C15
CONECT     H122    1 C22
CONECT     H351    1C311
CONECT      H36    1C321
CONECT      H37    1C331
CONECT      H38    1C341
CONECT      H39    1C351
END   
HET    AG6             84
HETNAM     AG6 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-
HETNAM   2 AG6 4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide
FORMUL      AG6    C35 H39 N3 O7

RESIDUE   AG7     84
CONECT      C01    3 C02  O03  C57
CONECT      C02    4 C01  C04  H2   H3
CONECT      O03    1 C01
CONECT      C04    4 C02  C05  C47  H27
CONECT      C05    4 C04  C06  H28  H29
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H30
CONECT      C08    3 C07  C09  H31
CONECT      C09    3 C08  C10  F1
CONECT      C10    3 C09  C11  H33
CONECT      C11    3 C06  C10  H34
CONECT      N12    3 C13  C47  H49
CONECT      C13    4 N12  C14  C19  H91
CONECT      C14    4 C13  C15  H35  H36
CONECT      C15    4 C14  C16  C84  H94
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C83  H39
CONECT      O18    1 C16
CONECT      C19    4 C13  C20 H191 H192
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  C50
CONECT      O23    1 C21
CONECT      C47    3 C04  N12  O48
CONECT      O48    1 C47
CONECT      C50    4 O22  C53  H51  H52
CONECT      C53    4 C50  H53  H54  H56
CONECT      C57    4 C01  N58  C78  H77
CONECT      N58    3 C57  C59  H61
CONECT      C59    3 N58  O60  C1
CONECT      O60    1 C59
CONECT      C78    4 C57  C81  C82  H79
CONECT      C81    4 C78  H82  H84  H85
CONECT      F1     1 C09
CONECT      C82    4 C78  H86  H87  H88
CONECT      C83    4 N17  C84  H89  H90
CONECT      C84    4 C15  C83  H92  H93
CONECT      C1     3 C59  C2   N5
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   O4   C4
CONECT      O4     2 C3   N5
CONECT      N5     2 C1   O4
CONECT      C4     4 C3   H5   H6   H7
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H27    1 C04
CONECT      H28    1 C05
CONECT      H29    1 C05
CONECT      H30    1 C07
CONECT      H31    1 C08
CONECT      H33    1 C10
CONECT      H34    1 C11
CONECT      H49    1 N12
CONECT      H91    1 C13
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H94    1 C15
CONECT      H39    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H51    1 C50
CONECT      H52    1 C50
CONECT      H53    1 C53
CONECT      H54    1 C53
CONECT      H56    1 C53
CONECT      H77    1 C57
CONECT      H61    1 N58
CONECT      H79    1 C78
CONECT      H82    1 C81
CONECT      H84    1 C81
CONECT      H85    1 C81
CONECT      H86    1 C82
CONECT      H87    1 C82
CONECT      H88    1 C82
CONECT      H89    1 C83
CONECT      H90    1 C83
CONECT      H92    1 C84
CONECT      H93    1 C84
CONECT      H8     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
END   
HET    AG7             84
HETSYN     AG7 RUPINTRIVIR, bound form
HETNAM     AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-
HETNAM   2 AG7 3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRRO
HETNAM   3 AG7 LIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER
FORMUL      AG7    C31 H41 F1 N4 O7

RESIDUE   AG8     66
CONECT      C01    4 C02  S21  H01 H01A
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  C16
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C17
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C19  C20
CONECT      C16    4 C03  H16 H16A H16B
CONECT      C17    4 C07  H17 H17A H17B
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C19    4 N15  H19 H19A H19B
CONECT      C20    4 N15  H20 H20A H20B
CONECT      S21    2 C01  P22
CONECT      P22    4 S21  O23  O26  O27
CONECT      O23    2 P22  P24
CONECT      P24    4 O23  O25  O28  O29
CONECT      O25    2 P24  H35
CONECT      O26    2 P22  H36
CONECT      O27    1 P22
CONECT      O28    2 P24  H37
CONECT      O29    1 P24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
xxCONECT      H35    1 O25
xxCONECT      H36    1 O26
xxCONECT      H37    1 O28
END   
HET    AG8             66
HETNAM     AG8 S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetra
HETNAM   2 AG8 deca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
FORMUL      AG8    C19 H37 N1 O6 P2 S1

RESIDUE   AG9     59
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CA   HN2
CONECT      N3     2 C2   C4
CONECT      C4     4 N3   N4   C5   H4
CONECT      N4     3 C4  H1N4 H2N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N2   CB   H1A  H2A
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CD     4 NE   CG   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CZ     4 NE   NH1  NH2  HZ
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP1    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT      NH1    3 CZ  H1H1 H2H1
CONECT      NH2    3 CZ  H1H2 H2H2
CONECT      HN2    1 N2
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1A    1 CA
CONECT      H2A    1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     H1H1    1 NH1
CONECT     H2H1    1 NH1
CONECT     H1H2    1 NH2
CONECT     H2H2    1 NH2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HZ     1 CZ
CONECT      H4     1 C4
END   
HET    AG9             59
HETNAM     AG9 AGMATIDINE
FORMUL      AG9    C14 H30 N7 O7 P1

RESIDUE   AGA     66
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O5   H31  H32
CONECT      P1     4 O3   O4   O5   O6
CONECT      O3     1 P1
CONECT      O4     1 P1
CONECT      O5     2 C3   P1
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H41  H42
CONECT      C5     4 C4   C6   O9   H5
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O9     2 C5   C12
CONECT      C12    3 O9   O10  C13
CONECT      O10    1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AGA             66
HETSYN     AGA PHOSPHATIDYL GLYCEROL
HETNAM     AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 AGA ORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
FORMUL      AGA    C19 H36 O10 P1 1-

RESIDUE   AGB     52
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C6   H21  H22
CONECT      C3     4 C1   C10  H31  H32
CONECT      C4     4 C1   C7   H41  H42
CONECT      C5     4 C6   C7   H51  H52
CONECT      C6     4 C2   C5   C8   H6
CONECT      C7     4 C4   C5   C9   H7
CONECT      C8     4 C6   C10  H81  H82
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C3   C8   C9   N2
CONECT      N1     3 C12  C11  HN1
CONECT      C12    3 N1   N2   O1
CONECT      N2     3 C10  C12  HN2
CONECT      O1     1 C12
CONECT      C11    4 N1   C14 H111 H112
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C11  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C13  C17  H18
CONECT      N3     3 C17  C19  HN3
CONECT      N4     2 C19  HN4
CONECT      C19    3 N3   N4   N5
CONECT      N5     3 C19 HN51 HN52
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    AGB             52
HETNAM     AGB N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA
FORMUL      AGB    C19 H27 N5 O1

RESIDUE   AGC     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AGC             24
HETNAM     AGC ALPHA-D-GLUCOSE
FORMUL      AGC    C6 H12 O6

RESIDUE   AGD     27
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   N9   HB   HBA
CONECT      N9     3 C4   CB   C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    AGD             27
HETNAM     AGD 3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine
FORMUL      AGD    C8 H10 N6 O3

RESIDUE   AGE     37
CONECT      N1     3 C10  C11  C12
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 O1   C16 H151
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 N2   H16
CONECT      O2     1 C16
CONECT      O3     1 C8
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 O3   C7   C9
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 N1   C9   H10
CONECT      C11    4 N1   H11 H11A H11B
CONECT      C12    3 N1   C13  C14
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N2   O2   C15
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H151    1 N2
CONECT      H16    1 O1
END   
HET    AGE             37
HETSYN     AGE APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrol
HETSYN   2 AGE yl)-N-hydroxypropenamide
HETNAM     AGE (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2
HETNAM   2 AGE -yl]prop-2-enamide
FORMUL      AGE    C16 H16 N2 O3

RESIDUE   AGF     57
CONECT      C1     3 O1   O1A  N2
CONECT      O1     1 C1
CONECT      O1A    2 C1   CB1
CONECT      CB1    4 O1A  CG1 HB11 HB12
CONECT      CG1    3 CB1  CDB  CDL
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDL    3 CG1  CEL HD12
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEL    3 CDL  CZ1 HE12
CONECT      CZ1    3 CEB  CEL  HZ1
CONECT      C2     3 O2   CA2  N3
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 C1   CA2  HN2
CONECT      CA3    4 N3   P3  HA31 HA32
CONECT      N3     3 C2   CA3  HN3
CONECT      P3     4 CA3  O1P  O2P  O3P
CONECT      O1P    1 P3
CONECT      O2P    2 P3  HOP2
CONECT      O3P    2 P3   CA4
CONECT      CA4    4 O3P  C4   CB4  HA4
CONECT      C4     3 CA4  O41  O42
CONECT      O41    1 C4
CONECT      O42    2 C4   HO4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    3 CB4  CDE  CDO
CONECT      CDE    3 CG4  CEE HD41
CONECT      CDO    3 CG4  CEO HD42
CONECT      CEE    3 CDE  CZ4 HE41
CONECT      CEO    3 CDO  CZ4 HE42
CONECT      CZ4    3 CEE  CEO  HZ4
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HD11    1 CDB
CONECT     HD12    1 CDL
CONECT     HE11    1 CEB
CONECT     HE12    1 CEL
CONECT      HZ1    1 CZ1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN3    1 N3
xxCONECT     HOP2    1 O2P
CONECT      HA4    1 CA4
CONECT      HO4    1 O42
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HD41    1 CDE
CONECT     HD42    1 CDO
CONECT     HE41    1 CEE
CONECT     HE42    1 CEO
CONECT      HZ4    1 CZ4
END   
HET    AGF             57
HETNAM     AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)ME
HETNAM   2 AGF THYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
FORMUL      AGF    C21 H25 N2 O8 P1

RESIDUE   AGG     66
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     4 C4   O1   O2   N
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N      3 S1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   C11
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C11    4 OH   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C19  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C18  H18
CONECT      C18    4 N18  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    AGG             66
HETSYN     AGG N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
HETNAM     AGG TIROFIBAN
FORMUL      AGG    C22 H36 N2 O5 S1

RESIDUE   AGH    159
CONECT      C1     4 C2   O1A  H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H6
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      O3     2 C3   HO3
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C6   C8   H71  H72
CONECT      O4     2 C4   HO4
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H1A
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O5A H6A1 H6A2
CONECT      O5A    2 C6A  H5A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A  H1
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A  H3
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C2A  H4
CONECT      N2     3 C2   CAA  HN2
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO4    1 O4
CONECT      H1A    1 C1A
CONECT      H5M    1 C5M
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H5A    1 O5A
CONECT      H4A    1 C4A
CONECT      H1     1 O4A
CONECT      H3A    1 C3A
CONECT      H3     1 O3A
CONECT      H2A    1 C2A
CONECT      H4     1 O2A
CONECT      HN2    1 N2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
END   
HET    AGH            159
HETNAM     AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2
HETNAM   2 AGH ,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
FORMUL      AGH    C50 H99 N1 O9

RESIDUE   AGI     30
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAE    3 CAG  CAM  HAE
CONECT      CAM    3 CAE  OAB  CAF
CONECT      OAB    2 CAM HOAB
CONECT      CAF    3 CAM  CAH  HAF
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAP    3 CAG  CAH  CAQ
CONECT      CAQ    3 CAP  OAL  CAJ
CONECT      OAL    2 CAQ  CAS
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAR    3 CAJ  OAA  CAT
CONECT      OAA    1 CAR
CONECT      CAT    3 CAR  CAS  CAO
CONECT      CAS    3 OAL  CAT  CAK
CONECT      CAK    3 CAS  CAN  HAK
CONECT      CAN    3 CAK  OAC  CAI
CONECT      OAC    2 CAN HOAC
CONECT      CAI    3 CAN  CAO  HAI
CONECT      CAO    3 CAT  CAI  OAD
CONECT      OAD    2 CAO HOAD
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HOAC    1 OAC
CONECT      HAI    1 CAI
CONECT     HOAD    1 OAD
END   
HET    AGI             30
HETSYN     AGI Apigenin
HETNAM     AGI 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
FORMUL      AGI    C15 H10 O5

RESIDUE   AGJ     44
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N10
CONECT      C03    4 C02  C04  H1   H2
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C04  C08  H7
CONECT      N10    3 C02  C11  C14
CONECT      C11    4 N10  C12  H8   H9
CONECT      C12    4 C11  O13  H10  H11
CONECT      O13    2 C12  H12
CONECT      C14    4 N10  C15  H13  H14
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  O22  H17
CONECT      O22    2 N21  H18
CONECT      C23    3 C18  C24  H19
CONECT      C24    3 C15  C23  H20
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 O13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 N21
CONECT      H18    1 O22
CONECT      H19    1 C23
CONECT      H20    1 C24
END   
HET    AGJ             44
HETNAM     AGJ N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methy
HETNAM   2 AGJ l}benzamide
FORMUL      AGJ    C18 H20 N2 O4

RESIDUE   AGK     22
CONECT      O2     2 C4   H2
CONECT      C4     4 O2   C3   C5   H4
CONECT      C3     4 C4   O1   C2   H3
CONECT      O1     2 C3   H1
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2   N    HA
CONECT      C5     4 C4   C6   N    H5
CONECT      C6     4 C5   O   H61C H62C
CONECT      O      2 C6   HB
CONECT      N      3 N1   C5   H
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H1     1 O1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HA     1 N1
CONECT      H      1 N
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HB     1 O
END   
HET    AGK             22
HETSYN     AGK AZA-GALACTO-FAGOMINE
HETNAM     AGK (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol
FORMUL      AGK    C5 H12 N2 O3

RESIDUE   AGL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      N4     3 C4  HN41 HN42
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AGL             24
HETSYN     AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE; 4-amino-4-deoxy-al
HETSYN   2 AGL pha-D-quinovopyranose; 4-amino-4,6-dideoxy-alpha-D-gluc
HETSYN   3 AGL ose; 4-amino-4,6-dideoxy-D-glucose; 4-amino-4,6-dideoxy
HETSYN   4 AGL -glucose
HETNAM     AGL 4-amino-4,6-dideoxy-alpha-D-glucopyranose
FORMUL      AGL    C6 H13 N1 O4

RESIDUE   AGM     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE2  NE1  HD
CONECT      CE2    4 CD  HE21 HE22 HE23
CONECT      NE1    3 CD   CZ   HE1
CONECT      CZ     3 NE1  NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HE1    1 NE1
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    AGM             30
HETNAM     AGM 5-METHYL-ARGININE
FORMUL      AGM    C7 H17 N4 O2 1+

RESIDUE   AGN     65
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'2 H5'1
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      CM'    4 N2' HM'1 HM'2 HM'3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     HNB3    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5B
CONECT     H5'1    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AGN             65
HETNAM     AGN PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-
HETNAM   2 AGN 2'-DEOXYGUANYLATE ESTER
FORMUL      AGN    C18 H24 N7 O13 P3

RESIDUE   AGO     64
CONECT      CM'    4 N2'  HM' HM'A HM'B
CONECT      N2'    3 CM'  C2' HN2'
CONECT      C2'    3 N2'  C3'  C1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2'  C6'  C'
CONECT      C'     3 C1'  O1'  O3'
CONECT      O1'    1 C'
CONECT      O3'    2 C'   C3B
CONECT      C3B    4 O3'  C2B  C4B  H3B
CONECT      C2B    3 C3B  O2'  C1B
CONECT      O2'    1 C2B
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  O5'  H5B H5BA
CONECT      O5'    2 C5B  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      N3B    3 PB   PG  HN3B
CONECT      PG     4 N3B  O2G  O3G  O1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      O1G    1 PG
CONECT      O4'    2 C4B  C1B
CONECT      C1B    4 C2B  O4'  N9   H1B
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      HM'    1 CM'
CONECT     HM'A    1 CM'
CONECT     HM'B    1 CM'
CONECT     HN2'    1 N2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     HN3B    1 N3B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
CONECT      H1B    1 C1B
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN1    1 N1
END   
HET    AGO             64
HETNAM     AGO 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino
HETNAM   2 AGO )phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl
HETNAM   3 AGO ]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-d
HETNAM   4 AGO ihydro-6H-purin-6-one
FORMUL      AGO    C18 H22 N7 O14 P3

RESIDUE   AGP     32
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    AGP             32
HETNAM     AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE
FORMUL      AGP    C6 H16 N1 O8 P1

RESIDUE   AGQ     32
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      N5     2 N6   CE2
CONECT      N6     3 N5   C7   H6
CONECT      C7     3 N6   N8   N9
CONECT      N8     2 C7   H8
CONECT      N9     3 C7   H91  H92
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HH
CONECT      CZ     3 OH   CE1  CE2
CONECT      OZ     1 CD1
CONECT      CD1    3 CG   OZ   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 N5   CZ   CD2
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H6     1 N6
CONECT      H8     1 N8
CONECT      H91    1 N9
CONECT      H92    1 N9
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HH     1 OH
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    AGQ             32
HETNAM     AGQ 3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclo
HETNAM   2 AGQ hexa-1,4-dien-1-yl]-L-alanine
FORMUL      AGQ    C10 H13 N5 O4

RESIDUE   AGR     67
CONECT      C1     4 C2   O5   O1   H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      O4     2 C4   H6
CONECT      C5     4 C4   O5   C6   H7
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H8   H9
CONECT      O6     2 C6   H10
CONECT      O1     2 C1   CBH
CONECT      CBH    4 O1   CAO  CBD  OAR
CONECT      CAO    4 CBH  OAD  H12  H13
CONECT      OAD    2 CAO  H14
CONECT      CBD    4 CBH  OAK  CBG  H15
CONECT      OAK    2 CBD  H16
CONECT      OAR    2 CBH  CBC
CONECT      CBC    4 OAR  CAN  CBG  H17
CONECT      CAN    4 CBC  OAC  H18  H19
CONECT      OAC    2 CAN  H20
CONECT      CBG    4 CBD  CBC  OAU  H21
CONECT      OAU    2 CBG  P1
CONECT      O15    1 P1
CONECT      P1     4 OAU  O15  OAL  OBA
CONECT      OAL    2 P1   H22
CONECT      C8     4 CBO  OAH  OAX  H30
CONECT      CBO    4 C8   CBM  OBA  H23
CONECT      CBM    4 CBO  CBL  O14  H24
CONECT      CBL    4 CBM  CBN  O10  H26
CONECT      CBN    4 CBL  OAX  H28  H29
CONECT      OAH    2 C8   H31
CONECT      OBA    2 P1   CBO
CONECT      O14    2 CBM  H25
CONECT      O10    2 CBL  H27
CONECT      OAX    2 C8   CBN
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H1     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 OAD
CONECT      H15    1 CBD
CONECT      H16    1 OAK
CONECT      H17    1 CBC
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 OAC
CONECT      H21    1 CBG
xxCONECT      H22    1 OAL
CONECT      H30    1 C8
CONECT      H23    1 CBO
CONECT      H24    1 CBM
CONECT      H26    1 CBL
CONECT      H28    1 CBN
CONECT      H29    1 CBN
CONECT      H31    1 OAH
CONECT      H25    1 O14
CONECT      H27    1 O10
END   
HET    AGR             67
HETSYN     AGR agrocinopine A
HETNAM     AGR [(2R,3S,4S,5S)-2,5-bis(hydroxymethyl)-5-[(2R,3R,4R,5R,6
HETNAM   2 AGR R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-
HETNAM   3 AGR 4-oxidany  l-oxolan-3-yl] [(2R,3R,4S,5S)-2,4,5-tris(oxi
HETNAM   4 AGR danyl)oxan-3-yl] hydrogen phosphate
FORMUL      AGR    C17 H31 O18 P1

RESIDUE   AGS     47
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H21
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT      H21    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AGS             47
HETSYN     AGS ATP-GAMMA-S; ADENOSINE 5'-(3-THIOTRIPHOSPHATE); ADENOSI
HETSYN   2 AGS NE 5'-(GAMMA-THIOTRIPHOSPHATE); ADENOSINE-5'-DIPHOSPHAT
HETSYN   3 AGS E MONOTHIOPHOSPHATE
HETNAM     AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
FORMUL      AGS    C10 H16 N5 O12 P3 S1

RESIDUE   AGT     35
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SG   HB   HB2
CONECT      SG     2 CB   CZ
CONECT      CZ     4 SG   NH2  NE   HZ
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NE     3 CZ   CD   HE
CONECT      CD     4 NE   CG  HDC1 HDC2
CONECT      CG     4 CD   CK  HGC1 HGC2
CONECT      CK     4 CG   CJ  HKC1 HKC2
CONECT      CJ     4 CK   NB  HJC1 HJC2
CONECT      NB     3 CJ  HBN1 HBN2
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HZ     1 CZ
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HE     1 NE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HKC1    1 CK
CONECT     HKC2    1 CK
CONECT     HJC1    1 CJ
CONECT     HJC2    1 CJ
CONECT     HBN1    1 NB
CONECT     HBN2    1 NB
CONECT      HB2    1 CB
END   
HET    AGT             35
HETNAM     AGT S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
FORMUL      AGT    C8 H20 N4 O2 S1

RESIDUE   AGU     11
CONECT      C      3 N1   N2   N3
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      N3     3 C    N4   HN3
CONECT      N4     3 N3  HN41 HN42
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AGU             11
HETNAM     AGU AMINOGUANIDINE
FORMUL      AGU    C1 H6 N4

RESIDUE   AGV     37
CONECT      O5'    2 C5'  H1
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  N4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      N4'    3 C4'  C1'  C7
CONECT      C1'    4 N4'  C2'  H8   H9
CONECT      C2'    4 C3'  C1'  O2'  H10
CONECT      O2'    2 C2'  H11
CONECT      C7     4 N4'  C9   H12  H13
CONECT      C9     3 C7   C8   C4
CONECT      C8     3 C9   N7   H14
CONECT      N7     3 C8   C5   H15
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H16  H17
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H18
CONECT      N3     2 C4   C2
CONECT      H1     1 O5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H8     1 C1'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 N7
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 C2
END   
HET    AGV             37
HETNAM     AGV (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)
HETNAM   2 AGV methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
FORMUL      AGV    C12 H17 N5 O3

RESIDUE   AGW     79
CONECT      CBH    4 CAO  CBD  OAR  O1
CONECT      CAO    4 CBH  OAD  H1   H2
CONECT      OAD    2 CAO  H3
CONECT      CBD    4 CBH  CBG  O12  H4
CONECT      OAR    2 CBH  CBC
CONECT      CBC    4 OAR  CAN  CBG  H5
CONECT      CAN    4 CBC  OAC  H6   H7
CONECT      OAC    2 CAN  H8
CONECT      CBG    4 CBD  CBC  OAU  H9
CONECT      OAU    2 CBG  P1
CONECT      O15    2 P1   H10
CONECT      P1     4 OAU  O15  OAL  OBA
CONECT      OAL    1 P1
CONECT      OBA    2 P1   CBO
CONECT      CBO    4 OBA  CBM  C8   H11
CONECT      CBM    4 CBO  O14  CBL  H12
CONECT      O14    2 CBM  H13
CONECT      CBL    4 CBM  O10  CBN  H14
CONECT      O10    2 CBL  H15
CONECT      CBN    4 CBL  OAX  H16  H17
CONECT      OAX    2 CBN  C8
CONECT      C8     4 CBO  OAX  OAH  H18
CONECT      OAH    2 C8   H19
CONECT      O2     2 C2   H20
CONECT      C2     4 O2   C3   C1   H21
CONECT      C3     4 C2   O3   C4   H22
CONECT      O3     2 C3   H23
CONECT      C4     4 C3   O4   C5   H24
CONECT      O4     2 C4   H25
CONECT      C5     4 C4   C6   O5   H26
CONECT      C6     4 C5   O6   H27  H28
CONECT      O6     2 C6   H29
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H30
CONECT      O1     2 CBH  C1
CONECT      C      3 O11  O12  C11
CONECT      O11    1 C
CONECT      O12    2 CBD  C
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H31
CONECT      C13    3 C12  C14  H32
CONECT      C14    3 C13  C15  H33
CONECT      C15    3 C14  C16  H34
CONECT      C16    3 C11  C15  H35
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 OAD
CONECT      H4     1 CBD
CONECT      H5     1 CBC
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 OAC
CONECT      H9     1 CBG
xxCONECT      H10    1 O15
CONECT      H11    1 CBO
CONECT      H12    1 CBM
CONECT      H13    1 O14
CONECT      H14    1 CBL
CONECT      H15    1 O10
CONECT      H16    1 CBN
CONECT      H17    1 CBN
CONECT      H18    1 C8
CONECT      H19    1 OAH
CONECT      H20    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 O3
CONECT      H24    1 C4
CONECT      H25    1 O4
CONECT      H26    1 C5
CONECT      H27    1 C6
CONECT      H28    1 C6
CONECT      H29    1 O6
CONECT      H30    1 C1
CONECT      H31    1 C12
CONECT      H32    1 C13
CONECT      H33    1 C14
CONECT      H34    1 C15
CONECT      H35    1 C16
END   
HET    AGW             79
HETNAM     AGW [(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6
HETNAM   2 AGW R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-
HETNAM   3 AGW 4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-y
HETNAM   4 AGW l]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate
FORMUL      AGW    C24 H35 O19 P1

RESIDUE   AGX     36
CONECT      C      3 C1   C4   H
CONECT      N      3 C4   C6   HN
CONECT      O      2 C7   C8
CONECT      CL     1 C13
CONECT      C1     3 C    C2   H1
CONECT      N1     2 C5   C6
CONECT      O1     1 C8
CONECT      CL1    1 C12
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C9   HN2
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 C    N    C5
CONECT      C5     3 N1   C3   C4
CONECT      C6     3 N    N1   C7
CONECT      C7     4 O    C6   C15  H7
CONECT      C8     3 O    O1   N2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CL1  C11  C13
CONECT      C13    3 CL   C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C7   H15 H15A H15B
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      HN     1 N
END   
HET    AGX             36
HETNAM     AGX (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)
HETNAM   2 AGX carbamate
FORMUL      AGX    C16 H13 Cl2 N3 O2

RESIDUE   AGY     52
CONECT      C1     3 C2   C3   C4
CONECT      N1     3 C2   C10  HN1
CONECT      O1     1 C10
CONECT      C2     3 C1   N1   C5
CONECT      N2     3 N3   C10  HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   C6   C7
CONECT      N3     3 N2   C12  HN3
CONECT      O3     1 N4
CONECT      C4     3 C1   C8   H4
CONECT      N4     3 O3   O4   C16
CONECT      O4     1 N4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C3   C9   H6
CONECT      C7     3 C3   C11  H7
CONECT      C8     3 C4   C11  H8
CONECT      C9     3 C5   C6   H9
CONECT      C10    3 N1   O1   N2
CONECT      C11    3 C7   C8   H11
CONECT      C12    3 O2   N3   C13
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 N4   C14  C18
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  C19
CONECT      C19    4 C18  C20  C21  C22
CONECT      C20    4 C19 H120 H220 H320
CONECT      C21    4 C19 H121 H221 H321
CONECT      C22    4 C19 H122 H222 H322
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H320    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H322    1 C22
END   
HET    AGY             52
HETNAM     AGY 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1
HETNAM   2 AGY -ylhydrazinecarboxamide
FORMUL      AGY    C22 H22 N4 O4

RESIDUE   AH0     36
CONECT      C1     4 C2   O5   O6   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C1   C6
CONECT      CA     4 O3   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    AH0             36
HETSYN     AH0 1,6-anhydro-N-acetylmuramic acid
HETNAM     AH0 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-
HETNAM   2 AH0 3-YLOXY)-PROPIONIC ACID
FORMUL      AH0    C11 H17 N1 O7

RESIDUE   AH1     74
CONECT      N01    3 C02  C07  C08
CONECT      C02    3 N01  N03  O15
CONECT      N03    3 C02  C04  C16
CONECT      C04    4 N03  C05  C23  H04
CONECT      C05    4 C04  C06  O31  H05
CONECT      C06    4 C05  C07  O32  H06
CONECT      C07    4 N01  C06  C33  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 C02
CONECT      C16    4 N03  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C04  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C05  HO1
CONECT      O32    2 C06  HO2
CONECT      C33    4 C07  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    3 O34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HO1    1 O31
CONECT      HO2    1 O32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    AH1             74
HETSYN     AH1 (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6
HETSYN   2 AH1 -DIHYDROXY-1,3 DIAZEPAN-2-ONE
HETNAM     AH1 AHA001
FORMUL      AH1    C33 H34 N2 O5

RESIDUE   AH2     23
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   O4   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      C3     4 O3   C4   C2   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   H1   H11
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H11    1 C1
END   
HET    AH2             23
HETSYN     AH2 1,5-Anhydromannitol; 1-deoxy-alpha-D-mannose; 1-deoxy-D
HETSYN   2 AH2 -mannose; 1-deoxy-mannose
HETNAM     AH2 1-deoxy-alpha-D-mannopyranose
FORMUL      AH2    C6 H12 O5

RESIDUE   AH3     34
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 C12  O2   H2   H3
CONECT      C7     4 C5   N1   H4   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      C9     4 C6   C8   H8   H9
CONECT      C10    4 O1   H10  H11  H12
CONECT      C12    4 C11  H13  H14  H15
CONECT      C13    3 N1   O3   H16
CONECT      N1     3 C7   C8   C13
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H17
CONECT      C2     3 C3   C1   O1
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C13
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C1
END   
HET    AH3             34
HETNAM     AH3 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbal
HETNAM   2 AH3 dehyde
FORMUL      AH3    C13 H17 N1 O3

RESIDUE   AH4     59
CONECT      N11    3 C10  O12  H1
CONECT      C21    3 C22  C26  N20
CONECT      C31    3 C32  C30  H2
CONECT      C22    3 C21  C23  H3
CONECT      C32    3 C31  C27  H4
CONECT      C02    3 C14  N03  O01
CONECT      C04    4 C05  N03  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  C07  H9   H10
CONECT      C07    4 C06  C08  H11  H12
CONECT      C08    4 C07  C09  H13  H14
CONECT      C09    4 C08  C10  H15  H16
CONECT      C10    3 N11  C09  O13
CONECT      C14    3 C02  C15  C17
CONECT      C15    3 C14  N16  H17
CONECT      C17    3 C14  N18  H18
CONECT      C19    3 N16  N18  N20
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C21  C25  H22
CONECT      C27    3 C32  C28  N20
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C31  C29  H25
CONECT      N03    3 C02  C04  H26
CONECT      N16    2 C15  C19
CONECT      N18    2 C17  C19
CONECT      N20    3 C21  C19  C27
CONECT      O01    1 C02
CONECT      O12    2 N11  H27
CONECT      O13    1 C10
CONECT      H1     1 N11
CONECT      H2     1 C31
CONECT      H3     1 C22
CONECT      H4     1 C32
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 N03
CONECT      H27    1 O12
END   
HET    AH4             59
HETNAM     AH4 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrim
HETNAM   2 AH4 idine-5-carboxamide
FORMUL      AH4    C24 H27 N5 O3

RESIDUE   AH6     34
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 C10  H2   H3   H4
CONECT      C7     4 C5   N1   H5   H6
CONECT      C8     4 C9   N1   H7   H8
CONECT      C9     4 C6   C8   H9   H10
CONECT      C10    4 C11  O1   H11  H12
CONECT      C12    4 O2   H13  H14  H15
CONECT      C13    3 N1   O3   H16
CONECT      N1     3 C7   C8   C13
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H17
CONECT      C2     3 C3   C1   O1
CONECT      O1     2 C10  C2
CONECT      O2     2 C12  C3
CONECT      O3     1 C13
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C1
END   
HET    AH6             34
HETNAM     AH6 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbal
HETNAM   2 AH6 dehyde
FORMUL      AH6    C13 H17 N1 O3

RESIDUE   AH7     43
CONECT      C10    4 C11  C17  C23  N09
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C11  C15  H5
CONECT      C17    4 C10  C18  H6   H7
CONECT      C18    4 C17  C19  H8   H9
CONECT      C19    4 C18  C22  F20  F21
CONECT      C22    4 C19  C23  H10  H11
CONECT      C23    4 C10  C22  H12  H13
CONECT      C25    3 C05  N24  H14
CONECT      C02    3 C05  N03  O01
CONECT      C05    3 C25  C02  C06
CONECT      C06    3 C05  N07  H15
CONECT      C08    3 N07  N09  N24
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      N03    3 C02  O04  H16
CONECT      N07    2 C06  C08
CONECT      N09    3 C10  C08  H17
CONECT      N24    2 C25  C08
CONECT      O01    1 C02
CONECT      O04    2 N03  H18
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C06
CONECT      H16    1 N03
CONECT      H17    1 N09
CONECT      H18    1 O04
END   
HET    AH7             43
HETNAM     AH7 2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyr
HETNAM   2 AH7 imidine-5-carboxamide
FORMUL      AH7    C17 H18 F2 N4 O2

RESIDUE   AH8     21
CONECT      C1     4 N1   C2   O4   H1
CONECT      N1     2 C1   N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 N1   N3
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     1 N2
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    AH8             21
HETSYN     AH8 (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)tetrahydrofuran-
HETSYN   2 AH8 3,4-diol
HETNAM     AH8 (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)oxolane-3,4-diol
FORMUL      AH8    C5 H9 N3 O4

RESIDUE   AH9     31
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H2   H3   H4
CONECT      C7     4 C5   N1   H5   H6
CONECT      C8     4 C9   N1   H7   H8
CONECT      C9     4 C6   C8   H9   H10
CONECT      C10    4 O1   H11  H12  H13
CONECT      C12    3 N1   O3   H14
CONECT      N1     3 C7   C8   C12
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H15
CONECT      C2     3 C3   C1   O1
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C1
END   
HET    AH9             31
HETNAM     AH9 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyd
HETNAM   2 AH9 e
FORMUL      AH9    C12 H15 N1 O3

RESIDUE   AHA     22
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N    H61  H62
CONECT      N      3 C6   HN1  HN2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    AHA             22
HETNAM     AHA 6-AMINO HEXANOIC ACID
FORMUL      AHA    C6 H13 N1 O2

RESIDUE   AHB     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    AHB             18
HETNAM     AHB BETA-HYDROXYASPARAGINE
FORMUL      AHB    C4 H8 N2 O4

RESIDUE   AHC     23
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  NH
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
END   
HET    AHC             23
HETNAM     AHC 4-AMINOHYDROCINNAMIC ACID
FORMUL      AHC    C9 H11 N1 O2

RESIDUE   AHD     23
CONECT      C2     4 C3   C7   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     4 C7   P9   P14  O13
CONECT      O12    1 P9
CONECT      P9     4 C8   O12  O10  O11
CONECT      O10    1 P9
CONECT      O11    1 P9
CONECT      P14    4 C8   O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    1 P14
CONECT      O17    1 P14
CONECT      O13    2 C8   H13
CONECT      N4     3 C3  HN41 HN42
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 O13
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AHD             23
HETSYN     AHD ALENDRONATE; FOSAMAX (TM)
HETNAM     AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE
FORMUL      AHD    C4 H9 N O7 P2

RESIDUE   AHE     41
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CD2    4 SG2  OE2 HD21 HD22
CONECT      OE2    2 CD2  HE2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE2    1 OE2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
CONECT      H11    1 O11
END   
HET    AHE             41
HETSYN     AHE S-HYDROXYMETHYL GLUTATHIONE
HETNAM     AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSU
HETNAM   2 AHE LFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID
FORMUL      AHE    C11 H19 N3 O7 S1

RESIDUE   AHF     87
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H082 H081
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C46
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      C42    4 C27  O43  O44  H42
CONECT      O43    2 C42  C45
CONECT      O44    2 C42  HO4
CONECT      C45    4 O43 H451 H452 H453
CONECT      C46    4 C12  O47 H461 H462
CONECT      O47    2 C46  HO7
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      HO4    1 O44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      HO7    1 O47
END   
HET    AHF             87
HETNAM     AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHY
HETNAM   2 AHF L-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2
HETNAM   3 AHF ,7]THIADIAZEPANE-4,5-DIOL
FORMUL      AHF    C35 H40 N2 O9 S1

RESIDUE   AHG     33
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AHG             33
HETSYN     AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE
HETNAM     AHG 2,5-anhydro-1,6-di-O-phosphono-D-glucitol
FORMUL      AHG    C6 H14 O11 P2

RESIDUE   AHH     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C1  HCA1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      O1     2 C1  HO11
CONECT      O2     1 C2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD  HCE1 HCE2 HCE3
CONECT      C1     4 CA   O1   C2  HC11
CONECT      C2     3 O2   C1   O3
CONECT      O3     2 C2  HO31
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HO11    1 O1
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCE3    1 CE
CONECT     HC11    1 C1
CONECT     HO31    1 O3
END   
HET    AHH             26
HETNAM     AHH AMINO-HYDROXYHEPTANOIC ACID
FORMUL      AHH    C7 H15 N1 O3

RESIDUE   AHI     22
CONECT      N10    3 C09 H101 H102
CONECT      C09    3 N10  NP1  N08
CONECT      NP1    2 C09  O16
CONECT      N08    3 C09  C07  H08
CONECT      C07    4 N08  C06 H071 H072
CONECT      C06    4 C07  C03 H061 H062
CONECT      C03    4 C06  N02 H031 H032
CONECT      N02    4 C03 H021 H022 H023
CONECT      O16    2 NP1  H16
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H08    1 N08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT     H023    1 N02
CONECT      H16    1 O16
END   
HET    AHI             22
HETSYN     AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIU
HETNAM   2 AHI M
FORMUL      AHI    C4 H13 N4 O1 1+

RESIDUE   AHK     53
CONECT      CL     1 C23
CONECT      C23    3 CL   C8   C22
CONECT      C8     3 C23  C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C22    3 C23  C11  H10
CONECT      C11    3 C22  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C12    4 C11  N    H13  H14
CONECT      N      4 C12  C13  H15  H16
CONECT      C13    4 N    C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C21  H21
CONECT      C21    3 N2   C16  C20
CONECT      C16    3 C21  N1   C17
CONECT      N1     2 C15  C16
CONECT      C20    3 C21  C19  H23
CONECT      C19    3 C20  C18  H24
CONECT      C18    3 C19  C17  H25
CONECT      C17    3 C16  C18  H26
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C22
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N2
CONECT      H23    1 C20
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 C17
CONECT      H16    1 N
END   
HET    AHK             53
HETNAM     AHK 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-eth
HETNAM   2 AHK ylphenyl)phenyl]methyl]azanium
FORMUL      AHK    C24 H25 Cl1 N3 1+

RESIDUE   AHL     28
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      C      3 CA   O1   N2
CONECT      O1     1 C
CONECT      N2     3 C    O2   HN2
CONECT      O2     2 N2   HO2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
END   
HET    AHL             28
HETSYN     AHL L-ARGININE HYDROXAMATE
HETNAM     AHL N-HYDROXY-L-ARGININAMIDE
FORMUL      AHL    C6 H15 N5 O2

RESIDUE   AHM     33
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AHM             33
HETSYN     AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE
HETNAM     AHM 2,5-anhydro-1,6-di-O-phosphono-D-mannitol
FORMUL      AHM    C6 H14 O11 P2

RESIDUE   AHN     22
CONECT      C      3 O    CT   N
CONECT      O      1 C
CONECT      CT     4 C    HT1  HT2  HT3
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    AHN             22
HETSYN     AHN N-ACETYLHISTAMINE
HETNAM     AHN N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE
FORMUL      AHN    C7 H11 N3 O1

RESIDUE   AHO     27
CONECT      C1     3 C2   O1   OXT
CONECT      C2     4 C1   C3   N1  HC21
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      C6     3 C7   N2   O3
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 C5   C6   O2
CONECT      O1     1 C1
CONECT      O2     2 N2  HO21
CONECT      O3     1 C6
CONECT      OXT    2 C1   HXT
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HO21    1 O2
CONECT      HXT    1 OXT
END   
HET    AHO             27
HETSYN     AHO 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID
HETNAM     AHO N-ACETYL-N-HYDROXY-L-ORNITHINE
FORMUL      AHO    C7 H14 N2 O4

RESIDUE   AHP     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   HE2  HE3
CONECT      CZ     4 CE   HZ1  HZ2  HZ3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
END   
HET    AHP             25
HETNAM     AHP 2-AMINO-HEPTANOIC ACID
FORMUL      AHP    C7 H15 N1 O2

RESIDUE   AHQ     38
CONECT      O5     2 C5   HO5
CONECT      C5     3 O5   C4   C6A
CONECT      C4     3 C5   O4   C3A
CONECT      O4     2 C4   HO4
CONECT      C3A    3 C4   C3   C1A
CONECT      C3     4 C3A  C2   H3   H3A
CONECT      C2     4 C3   C2X  N1   H2
CONECT      C2X    3 C2   O2B  O2A
CONECT      O2B    2 C2X  HO2
CONECT      O2A    1 C2X
CONECT      N1     3 C2   C1A  HN1
CONECT      C1A    3 C3A  N1   C9A
CONECT      C9A    3 C1A  C6A  C9
CONECT      C6A    3 C5   C9A  N6
CONECT      N6     3 C6A  C7   HN6
CONECT      C7     4 N6   C7X  C8   H7
CONECT      C7X    3 C7   O7B  O7A
CONECT      O7B    2 C7X  HO7
CONECT      O7A    1 C7X
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C9A  C8   C9X  H9
CONECT      C9X    3 C9   O9B  O9A
CONECT      O9B    1 C9X
CONECT      O9A    2 C9X  HO9
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      HO2    1 O2B
CONECT      HO7    1 O7B
CONECT      HO9    1 O9A
END   
HET    AHQ             38
HETNAM     AHQ (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrro
HETNAM   2 AHQ lo[2,3-f]quinoline-2,7,9-tricarboxylic acid
FORMUL      AHQ    C14 H14 N2 O8

RESIDUE   AHR     20
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    AHR             20
HETSYN     AHR alpha-L-arabinose; L-arabinose; arabinose
HETNAM     AHR alpha-L-arabinofuranose
FORMUL      AHR    C5 H10 O5

RESIDUE   AHS     50
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N1   HM1  HM2
CONECT      N1     3 CM   CB2  C
CONECT      CB2    4 N1   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C      3 N1   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    AHS             50
HETNAM     AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMI
HETNAM   2 AHS C ACID
FORMUL      AHS    C15 H30 N2 O3

RESIDUE   AHT     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   C1   HC1  HC2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     4 C1   O2   N2  HC22
CONECT      O2     2 C2   HO2
CONECT      N2     3 C2  HN21 HN22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HC22    1 C2
CONECT      HO2    1 O2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AHT             33
HETNAM     AHT 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
FORMUL      AHT    C11 H18 N2 O2

RESIDUE   AHU     31
CONECT      C4'    4 C7'  O5'  C3'  H4'
CONECT      C7'    4 C4'  O7' H7'1 H7'2
CONECT      O7'    2 C7' HO'7
CONECT      O5'    2 C4'  C6'
CONECT      C6'    4 O5'  C1' H6'1 H6'2
CONECT      C1'    4 C6'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   I
CONECT      I      1 C5
CONECT      H4'    1 C4'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HO'7    1 O7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H6     1 C6
CONECT      HN3    1 N3
END   
HET    AHU             31
HETNAM     AHU 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-AB
HETNAM   2 AHU ABINO-HEXITOL
FORMUL      AHU    C10 H13 I1 N2 O5

RESIDUE   AHW     28
CONECT      C1     4 C7   H1   H2   H3
CONECT      C10    3 C9   C11  H4
CONECT      C7     4 C1   C9   H5   H6
CONECT      C9     3 C10  C7   C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H8
CONECT      C15    3 C13  C16  H9
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C20  H10
CONECT      C20    3 C12  C17  H11
CONECT      C22    4 O21  H12  H13  H14
CONECT      O21    2 C16  C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
END   
HET    AHW             28
HETNAM     AHW 2-ethyl-7-methoxy-naphthalene
FORMUL      AHW    C13 H14 O1

RESIDUE   AHX     50
CONECT      N10    3 CA  HN11 HN12
CONECT      CA     4 N10  CB   C9   HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C9     3 CA   O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   O3A  HN8
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 N8   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN11    1 N10
CONECT     HN12    1 N10
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HN8    1 N8
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AHX             50
HETNAM     AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE
FORMUL      AHX    C13 H20 N7 O9 P1

RESIDUE   AHY     35
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 C7   C5  H6C1 H6C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   N3   C2   H3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      C2     4 C3   OH2  C1   H2
CONECT      OH2    2 C2   H2O
CONECT      C1     3 C2   O    OXT
CONECT      O      1 C1
CONECT      OXT    2 C1   HXT
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HXT    1 OXT
CONECT      H2O    1 OH2
CONECT      H2     1 C2
END   
HET    AHY             35
HETNAM     AHY (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID
FORMUL      AHY    C10 H21 N1 O3

RESIDUE   AHZ     57
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C7T
CONECT      C7T    4 O3B  C6T H7T1 H7T2
CONECT      C6T    4 C7T  C5T H6T1 H6T2
CONECT      C5T    3 C6T  S1T  C4T
CONECT      S1T    2 C5T  C2T
CONECT      C2T    3 S1T  C1R  N3T
CONECT      C1R    3 C2T  O1R  O2R
CONECT      O1R    1 C1R
CONECT      O2R    1 C1R
CONECT      N3T    2 C2T  C4T
CONECT      C4T    3 C5T  N3T  C1M
CONECT      C1M    4 C4T H1M1 H1M2 H1M3
CONECT      H1     1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
END   
HET    AHZ             57
HETNAM     AHZ ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-
HETNAM   2 AHZ 2-CARBOXYLIC ACID
FORMUL      AHZ    C17 H19 N6 O12 P2 S1 3-

RESIDUE    AI    122
CONECT      C4     3 C5   N2   H4
CONECT      C14    4 N4   C15  C22  H14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C11    4 C10 H111 H112 H113
CONECT      C7     3 C6   C3   H7
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 C10  C13  N3   H9
CONECT      C10    4 C11  C9   C12  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C9   O2   N4
CONECT      N1     3 C8   C1   C2
CONECT      N2     2 C4   C3
CONECT      C3     3 C7   N2   C2
CONECT      N3     3 C9   C1   HN3
CONECT      O1     1 C1
CONECT      C1     3 N1   N3   O1
CONECT      C2     4 N1   C3  H21A H22A
CONECT      O2     1 C13
CONECT      N4     3 C14  C13  HN4
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C14  O3   C23  H22
CONECT      O3     2 C22  HO3
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25  N5   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N5     3 C24  C32  HN5
CONECT      C32    3 N5   O5   C33
CONECT      O5     1 C32
CONECT      C33    4 C32  C34  N6   H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      N6     3 C33  C37  HN6
CONECT      C37    3 N6   O6   N7
CONECT      O6     1 C37
CONECT      N7     3 C37  C38  C39
CONECT      C38    4 N7  H381 H382 H383
CONECT      C39    4 N7   C40 H391 H392
CONECT      C40    3 C39  C41  N8
CONECT      C41    3 C40  C44  H41
CONECT      N8     2 C40  C42
CONECT      C42    3 N8   C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C41  C43  H44
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN4    1 N4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HO3    1 O3
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN5    1 N5
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN6    1 N6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    AI             122
HETNAM     AI  (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY
HETNAM   2 AI  -6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRID
HETNAM   3 AI  IN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]
FORMUL      AI     C44 H64 N8 O6

RESIDUE   AI0     35
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C02  H5
CONECT      C02    3 C21  C03  O01
CONECT      C03    3 C02  C18  N04
CONECT      C05    3 C06  C16  N04
CONECT      C06    3 C05  N07  H6
CONECT      C09    4 C10  N07  H8   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C17  C05  H13
CONECT      C18    3 C17  C03  C19
CONECT      C19    3 C20  C18  H14
CONECT      N04    2 C03  C05
CONECT      N07    3 C06  C09  O08
CONECT      O01    2 C02  H15
CONECT      O08    1 N07
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C06
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 O01
END   
HET    AI0             35
HETSYN     AI0 (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxid
HETSYN   2 AI0 e
HETNAM     AI0 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine
HETNAM   2 AI0  oxide
FORMUL      AI0    C17 H14 N2 O2

RESIDUE   AI1     51
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C5'  O1'  N1'
CONECT      O1'    1 C7'
CONECT      N1'    3 C7'  C1B HN'1
CONECT      C1B    4 N1'  C2B H1'1 H1'2
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     HN'1    1 N1'
CONECT     H1'1    1 C1B
CONECT     H1'2    1 C1B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5'    1 C5B
CONECT      H6B    1 C6B
CONECT      H7'    1 C7B
END   
HET    AI1             51
HETSYN     AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO
HETSYN   2 AI1 -PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBON
HETSYN   3 AI1 YLPHENYL-ALPHA-D-GALACTOSIDE; BAPG
HETNAM     AI1 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE
FORMUL      AI1    C20 H23 N1 O7

RESIDUE   AI2     23
CONECT      O1     2 B2   C8
CONECT      B2     4 O1   O9   O10  O3
CONECT      O9     2 B2   H9
CONECT      O10    2 B2   H10
CONECT      O3     2 B2   C4
CONECT      C4     4 O3   C11  O5   C8
CONECT      C11    4 C4  H111 H112 H113
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O12  C8   H7
CONECT      O12    2 C7   H12
CONECT      C8     4 O1   C4   C7   O13
CONECT      O13    2 C8   H13
CONECT      H9     1 O9
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    AI2             23
HETSYN     AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORA
HETSYN   2 AI2 TE
HETNAM     AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2
HETNAM   2 AI2 ,6,6A-TETRAOL
FORMUL      AI2    C5 H10 B1 O7 1-

RESIDUE   AI3     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O49
CONECT      C6     3 C1   C5   O45
CONECT      C13    3 C3   N14  H13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C24
CONECT      C16    3 C2   C15  C22
CONECT      C22    4 C16  C23 H221 H222
CONECT      C23    3 C22  C24  C32
CONECT      C24    3 C15  C23  C29
CONECT      C29    3 C24  C30  H29
CONECT      C30    3 C29  C31  O40
CONECT      C31    3 C30  C32  O38
CONECT      C32    3 C23  C31  H32
CONECT      O38    2 C31  C39
CONECT      C39    4 O38  O40 H391 H392
CONECT      O40    2 C30  C39
CONECT      O45    2 C6   C47
CONECT      C47    4 O45 H471 H472 H473
CONECT      O49    2 C5   C51
CONECT      C51    4 O49 H511 H512 H513
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    AI3             40
HETSYN     AI3 AI-III-52
HETNAM     AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUIN
HETNAM   2 AI3 OLIN-6-IUM
FORMUL      AI3    C19 H16 N1 O4 1+

RESIDUE   AI5     88
CONECT      C24    4 C23  O25  C39  H1
CONECT      C22    4 C23  N21  H2   H3
CONECT      C23    4 C24  C22  H4   H5
CONECT      C20    4 C19  N21  H6   H7
CONECT      C15    3 N09  C14  H8
CONECT      C01    4 C02  O07  C48  H9
CONECT      C02    4 C01  O03  H10  H11
CONECT      C08    4 C17  N09  O07  H12
CONECT      C17    4 C08  O18  C48  H13
CONECT      C19    4 C20  O18  H14  H15
CONECT      N09    3 C15  C08  C10
CONECT      P      3 O03  O05  O06
CONECT      O3'    2 C48  H16
CONECT      O03    2 C02  P
CONECT      O05    2 P    H17
CONECT      O06    2 P    H18
CONECT      O07    2 C01  C08
CONECT      C10    3 N09  N11  O16
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C14
CONECT      N13    3 C12  H19  H20
CONECT      C14    3 C15  C12  H21
CONECT      O16    1 C10
CONECT      O18    2 C17  C19
CONECT      N21    3 C22  C20  C41
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  N27  C37  H23
CONECT      N27    3 C26  C28  C36
CONECT      C28    3 N27  N29  C34
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  N31  H24
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  N33  C34
CONECT      N33    3 C32  H25  H26
CONECT      C34    3 C28  C32  N35
CONECT      N35    2 C34  C36
CONECT      C36    3 N27  N35  H27
CONECT      C37    4 C26  O38  C39  H28
CONECT      O38    2 C37  H29
CONECT      C39    4 C24  C37  O40  H30
CONECT      O40    2 C39  H31
CONECT      C41    4 N21  C42  H32  H33
CONECT      C42    4 C41  C43  H34  H35
CONECT      C43    4 C42  N44  C45  H36
CONECT      N44    3 C43  H37  H38
CONECT      C45    3 C43  O46  O47
CONECT      O46    1 C45
CONECT      O47    2 C45  H40
CONECT      C48    4 C01  C17  O3'  H41
CONECT      H1     1 C24
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C15
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C08
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 O3'
xxCONECT      H17    1 O05
xxCONECT      H18    1 O06
CONECT      H19    1 N13
CONECT      H20    1 N13
CONECT      H21    1 C14
CONECT      H23    1 C26
CONECT      H24    1 C30
CONECT      H25    1 N33
CONECT      H26    1 N33
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 O38
CONECT      H30    1 C39
CONECT      H31    1 O40
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H34    1 C42
CONECT      H35    1 C42
CONECT      H36    1 C43
CONECT      H37    1 N44
CONECT      H38    1 N44
CONECT      H40    1 O47
CONECT      H41    1 C48
END   
HET    AI5             88
HETNAM     AI5 (2~{S})-4-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin
HETNAM   2 AI5 -9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{R},3~
HETNAM   3 AI5 {R},4~{R},5~{R})-2-(4-azanyl-2-oxidanylidene-pyrimidin-
HETNAM   4 AI5 1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-o
HETNAM   5 AI5 xolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acid
FORMUL      AI5    C26 H39 N10 O12 P1

RESIDUE   AI6     62
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C29  O16
CONECT      C17    4 C18  O16  H3   H4
CONECT      C21    4 C22  N20  H5   H6
CONECT      C22    4 C21  N23  H7   H8
CONECT      C24    4 C25  N23  H9   H10
CONECT      C26    2 C25  H11
CONECT      C28    4 C27  N20  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  C04  N05
CONECT      C03    4 C02  H17  H18  H19
CONECT      C04    4 C02  H20  H21  H22
CONECT      C07    3 C08  N05  H23
CONECT      C08    3 C07  C09  N30
CONECT      C09    3 C10  C08  H25
CONECT      C11    3 C10  C12  C29
CONECT      C12    3 C13  C11  H26
CONECT      C14    3 C13  C15  H27
CONECT      C18    4 C17  C19  H28  H29
CONECT      C19    4 C18  N20  H30  H31
CONECT      C25    2 C24  C26
CONECT      C27    4 C28  N23  H32  H33
CONECT      C29    3 C15  C11  N30
CONECT      N05    3 C02  C07  O06
CONECT      N20    3 C21  C28  C19
CONECT      N23    3 C22  C24  C27
CONECT      N30    2 C08  C29
CONECT      O06    1 N05
CONECT      O16    2 C15  C17
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C03
CONECT      H20    1 C04
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C07
CONECT      H25    1 C09
CONECT      H26    1 C12
CONECT      H27    1 C14
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C27
CONECT      H33    1 C27
END   
HET    AI6             62
HETSYN     AI6 (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1
HETSYN   2 AI6 -yl)propoxy)quinolin-2-yl)methanimine oxide
HETNAM     AI6 N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propo
HETNAM   2 AI6 xy]quinolin-2-yl]methanimine oxide
FORMUL      AI6    C24 H32 N4 O2

RESIDUE   AI7     37
CONECT      C1     3 C11  C14  H1
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C14  H3
CONECT      C4     4 C10  C12  H41  H42
CONECT      C5     3 C14  O15  O17
CONECT      C6     4 C8   C13  H61  H62
CONECT      C7     3 C2   C11  H7
CONECT      C8     4 C6   O16  H81  H82
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    4 C4   C9  H101 H102
CONECT      C11    3 C1   C7   O16
CONECT      C12    4 C4   C13 H121 H122
CONECT      C13    4 C6   C12 H131 H132
CONECT      C14    3 C1   C3   C5
CONECT      O15    1 C5
CONECT      O16    2 C8   C11
CONECT      O17    2 C5  HO17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO17    1 O17
END   
HET    AI7             37
HETSYN     AI7 3-heptyloxybenzoate
HETNAM     AI7 3-(heptyloxy)benzoic acid
FORMUL      AI7    C14 H20 O3

RESIDUE   AI8     62
CONECT      S1     2 C4   C8
CONECT      N2     3 C4   C7   HN2
CONECT      S2     2 C9   C13
CONECT      N3     3 C5   C11  HN3
CONECT      O3     1 C6
CONECT      S3     2 C13  C16
CONECT      C4     4 S1   N2   C5   H4
CONECT      N4     2 O7   C12
CONECT      O4     1 C10
CONECT      S4     2 N7   C18
CONECT      C5     4 N3   C4   C6   H5
CONECT      N5     2 C13  C15
CONECT      O5     2 C10  HO5
CONECT      C6     3 O3   C5   H6
CONECT      N6     2 C14  C18
CONECT      O6     1 C11
CONECT      C7     3 N2   C9   C10
CONECT      N7     2 S4   C14
CONECT      O7     2 N4   C21
CONECT      C8     4 S1   C9   H18  H28
CONECT      N8     3 C18 H1N8 H2N8
CONECT      C9     3 S2   C7   C8
CONECT      N9     3 C22  C23  C25
CONECT      C10    3 O4   O5   C7
CONECT      C11    3 N3   O6   C12
CONECT      C12    3 N4   C11  C14
CONECT      C13    3 S2   S3   N5
CONECT      C14    3 N6   N7   C12
CONECT      C15    3 N5   C16  C17
CONECT      C16    3 S3   C15  H16
CONECT      C17    3 C15  C19  C20
CONECT      C18    3 S4   N6   N8
CONECT      C19    3 C17  C22  H19
CONECT      C20    3 C17  C23  H20
CONECT      C21    4 O7   C24 H121 H221
CONECT      C22    3 N9   C19  H22
CONECT      C23    3 N9   C20  H23
CONECT      C24    4 C21 H124 H224 H324
CONECT      C25    4 N9  H125 H225 H325
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT     H1N8    1 N8
CONECT     H2N8    1 N8
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT     H324    1 C24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT     H325    1 C25
CONECT      HO5    1 O5
END   
HET    AI8             62
HETNAM     AI8 Ceftaroline, bound form
FORMUL      AI8    C22 H23 N8 O5 S4 1+

RESIDUE   AI9     38
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H1
CONECT      N5     3 C5   H2   H3
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   H4
CONECT      C6     3 N1   C5   N1'
CONECT      C5     3 N5   C6   C4
CONECT      C4     3 O4   N3   C5
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H6
CONECT      O3P    2 P    H7
CONECT      C5'    4 O5'  C4'  H8   H9
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H10
CONECT      O4'    2 C4'  H11
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C3'  O2'  C1'  H14
CONECT      O2'    2 C2'  H15
CONECT      C1'    3 C2'  N1'  H16
CONECT      N1'    2 C6   C1'
CONECT      C2     3 N3   O2   N1
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 N5
xxCONECT      H6     1 O2P
xxCONECT      H7     1 O3P
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 O4'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C1'
CONECT      H4     1 N1
END   
HET    AI9             38
HETNAM     AI9 [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-p
HETNAM   2 AI9 yrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydr
HETNAM   3 AI9 ogen phosphate
FORMUL      AI9    C9 H15 N4 O9 P1

RESIDUE   AIA     41
CONECT      C2     4 C5   C6   N1   H2
CONECT      C3     4 C7   C8   N1   H3
CONECT      C4     3 C9   N1   O10
CONECT      C5     4 C2   C7   H51  H52
CONECT      C6     2 C2   C11
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     4 C3   N12  H81  H82
CONECT      C9     4 C4   C13  N14  H9
CONECT      N1     3 C2   C3   C4
CONECT      O10    1 C4
CONECT      C11    2 C6   H11
CONECT      N12    3 C8  H121 H122
CONECT      C13    4 C9   C16  C17  H13
CONECT      N14    3 C9  H141 H142
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    4 C13  C19 H171 H172
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C17  C18 H191 H192
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    AIA             41
HETNAM     AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-Y
HETNAM   2 AIA L]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      AIA    C14 H23 N3 O1

RESIDUE   AIB     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO2    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    AIB             16
HETNAM     AIB ALPHA-AMINOISOBUTYRIC ACID
FORMUL      AIB    C4 H9 N1 O2

RESIDUE   AIC     43
CONECT      C8     3 C7   C9   HC8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  HN1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  C15
CONECT      C4     4 C5   C3   N2   HC4
CONECT      C1     4 C6   HC1  HC2  HC3
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   HC7
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11 HC01
CONECT      C11    3 C5   C10 HC11
CONECT      C12    4 C6   C2   N3  HC21
CONECT      C13    4 N3   C14  S1  HC31
CONECT      C14    4 N1   C13  C15 HC41
CONECT      C15    3 N3   C14  O4
CONECT      C16    4 C6  H161 H162 H163
CONECT      N2     3 C4  HN21 HN22
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT      HC4    1 C4
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC11    1 C11
CONECT     HC21    1 C12
CONECT     HC31    1 C13
CONECT     HC41    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    AIC             43
HETSYN     AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-A
HETSYN   2 AIC LPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
HETNAM     AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3
HETNAM   2 AIC -DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CAR
HETNAM   3 AIC BOXYLIC ACID
FORMUL      AIC    C16 H19 N3 O4 S1

RESIDUE   AIF     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 C5   N1   N1'
CONECT      N1     3 C6   C2   HN1
CONECT      N3     3 C4   C2   HN3
CONECT      N5     3 C5   HN5 HN5A
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      O1P    2 P   HO1P
CONECT      P      4 O1P  O3P  O2P  O5'
CONECT      O3P    2 P   HO3P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    3 C2'  N1'  H1'
CONECT      N1'    2 C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    AIF             38
HETNAM     AIF [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)
HETNAM   2 AIF imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
FORMUL      AIF    C9 H15 N4 O9 P1

RESIDUE   AIG     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    AIG             43
HETSYN     AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5
HETSYN   2 AIG -DIOL; hexyl 3-amino-3-deoxy-beta-D-galactoside; hexyl

HETSYN   3 AIG 3-amino-3-deoxy-D-galactoside; hexyl 3-amino-3-deoxy-ga
HETSYN   4 AIG lactoside
HETNAM     AIG hexyl 3-amino-3-deoxy-beta-D-galactopyranoside
FORMUL      AIG    C12 H25 N1 O5

RESIDUE   AIH     65
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 N28  C32 H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    AIH             65
HETSYN     AIH COMPOUND 15
HETNAM     AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET
HETNAM   2 AIH HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX
HETNAM   3 AIH ATHIIN-6- OL
FORMUL      AIH    C28 H31 N1 O4 S1

RESIDUE   AIJ     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28  N29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    AIJ             62
HETSYN     AIJ COMPOUND 18
HETNAM     AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-
HETNAM   2 AIJ YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
FORMUL      AIJ    C27 H29 N1 O4 S1

RESIDUE   AIK     72
CONECT      C14    3 C10  C13  H14
CONECT      C10    3 C14  N9   C11
CONECT      N9     3 C10  C8   H9
CONECT      C8     3 N9   C6   O8
CONECT      C6     3 C8   C7   N5
CONECT      C7     3 C6   C3   H7
CONECT      C3     3 C7   N2   C4
CONECT      N2     3 C3   C1   H2
CONECT      C1     3 N2   O1   H1
CONECT      O1     1 C1
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C6   C4   C5
CONECT      C5     4 N5   H51  H52  H53
CONECT      O8     1 C8
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C12  C13
CONECT      C12    4 N12 H121 H122 H123
CONECT      C13    3 C14  N12  C15
CONECT      C15    3 C13  O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  N21  S18
CONECT      N21    2 C17  C20
CONECT      C20    3 N21  C25  C19
CONECT      C25    3 C20  O25  N26
CONECT      O25    1 C25
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C32  C31
CONECT      C32    4 N30 H321 H322 H323
CONECT      C31    4 N30 H311 H312 H313
CONECT      C19    3 C20  C22  S18
CONECT      C22    4 C19  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      S18    2 C17  C19
CONECT      H14    1 C14
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H16    1 N16
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    AIK             72
HETNAM     AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1
HETNAM   2 AIK -METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRR
HETNAM   3 AIK OL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARB
HETNAM   4 AIK OXAMIDE
FORMUL      AIK    C25 H34 N8 O4 S1

RESIDUE   AIL     39
CONECT      C1     4 N2   C5   H11  H12
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   N14  H61  H62
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C13
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  S12 H111 H112
CONECT      S12    2 C11  C13
CONECT      C13    4 N9   S12 H131 H132
CONECT      N14    3 C6   C15 HN14
CONECT      C15    3 N14  O16  C21
CONECT      O16    1 C15
CONECT      N17    2 C18  C21
CONECT      C18    3 N17  S19  H18
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H20
CONECT      C21    3 C15  N17  C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN14    1 N14
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    AIL             39
HETNAM     AIL N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-
HETNAM   2 AIL 3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE
FORMUL      AIL    C13 H18 N4 O2 S2

RESIDUE   AIM     27
CONECT      C01    4 C02  C06 HC11 HC12
CONECT      C02    4 C01  C03  N20 HC21
CONECT      C03    4 C02  C04 HC31 HC32
CONECT      C04    4 C03  C05 HC41 HC42
CONECT      C05    3 C04  C06  C22
CONECT      C06    4 C01  C05 HC61 HC62
CONECT      N20    3 C02 HN11 HN12
CONECT      C22    3 C05  N23  C26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C22  N25 H261
CONECT      N27    3 C24 HN21 HN22
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT     HC21    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT     HC41    1 C04
CONECT     HC42    1 C04
CONECT     HC61    1 C06
CONECT     HC62    1 C06
CONECT     HN11    1 N20
CONECT     HN12    1 N20
CONECT     H261    1 C26
CONECT     HN21    1 N27
CONECT     HN22    1 N27
END   
HET    AIM             27
HETNAM     AIM 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE
FORMUL      AIM    C9 H14 N4

RESIDUE   AIN     21
CONECT      O1     2 C7   HO1
CONECT      C7     3 O1   O2   C3
CONECT      O2     1 C7
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O3
CONECT      O3     2 C2   C8
CONECT      C8     3 O3   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AIN             21
HETSYN     AIN ACETYLSALICYLIC ACID; ASPIRIN
HETNAM     AIN 2-(ACETYLOXY)BENZOIC ACID
FORMUL      AIN    C9 H8 O4

RESIDUE   AIO     47
CONECT      O2     1 C9
CONECT      C9     3 O2   C4   N3
CONECT      C4     4 C9   C5   N2   H4
CONECT      C5     4 C4   C7   C6   H5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C6     4 C5   H61  H62  H63
CONECT      N2     3 C4   C3   HN2
CONECT      C3     3 N2   O1   C1
CONECT      O1     1 C3
CONECT      C1     4 C3   C2   N1   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C9   C13  C10
CONECT      C13    4 N3   C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 N3   C11  B    H10
CONECT      B      3 C10  O4   O3
CONECT      O4     2 B    HO4
CONECT      O3     2 B    HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      HO3    1 O3
END   
HET    AIO             47
HETNAM     AIO [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC A
HETNAM   2 AIO CID
FORMUL      AIO    C13 H26 B1 N3 O4

RESIDUE   AIQ     32
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   S1   H91  H92
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7  HN11
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N4
CONECT      N4     3 C6  HN41 HN42
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   N5   N6
CONECT      N5     2 C10  C11
CONECT      N6     3 C10  C12 HN61
CONECT      C11    3 N5   C12 H111
CONECT      C12    3 N6   C11 H121
CONECT      H11    1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN61    1 N6
CONECT     H111    1 C11
CONECT     H121    1 C12
END   
HET    AIQ             32
HETNAM     AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINA
HETNAM   2 AIQ ZOLINE-4-ONE
FORMUL      AIQ    C12 H12 N6 O1 S1

RESIDUE   AIR     33
CONECT      N1     3 C2   C5   C1'
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5  HN61 HN62
CONECT      C1'    4 N1   C2'  O4' HC1'
CONECT      C2'    4 C1'  C3'  O2' HC2'
CONECT      C3'    4 C2'  C4'  O3' HC3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O6   O7   O8
CONECT      O6     2 P    HO6
CONECT      O7     2 P    HO7
CONECT      O8     1 P
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC1'    1 C1'
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
END   
HET    AIR             33
HETNAM     AIR 5-AMINOIMIDAZOLE RIBONUCLEOTIDE
FORMUL      AIR    C8 H14 N3 O7 P1

RESIDUE   AIS     28
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5  HN61 HN62
CONECT      H1     1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    AIS             28
HETNAM     AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE
FORMUL      AIS    C8 H13 N3 O4

RESIDUE   AIT     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28  N29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    AIT             62
HETSYN     AIT COMPOUND 19
HETNAM     AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-
HETNAM   2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
FORMUL      AIT    C27 H29 N1 O4 S1

RESIDUE   AIU     65
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 N28  C32 H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    AIU             65
HETSYN     AIU COMPOUND 16
HETNAM     AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET
HETNAM   2 AIU HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX
HETNAM   3 AIU ATHIIN-6-OL
FORMUL      AIU    C28 H31 N1 O4 S1

RESIDUE   AIV     30
CONECT      C1     3 C2   C6   N2
CONECT      C3     3 C4   N2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 C1   O1   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C2
CONECT      O2     2 V    C2
CONECT      N2     3 V    C1   C3
CONECT      C11    3 C12  C16  N12
CONECT      C13    3 C14  N12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C11  O11  O12
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O11    2 V    C12
CONECT      O12    1 C12
CONECT      N12    3 V    C11  C13
CONECT      O      1 V
CONECT      OXT    2 V    HXT
CONECT      HXT    1 OXT
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    AIV             30
HETNAM     AIV hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vana
HETNAM   2 AIV dium(3+)
FORMUL      AIV    C12 H9 N2 O6 V1 5+

RESIDUE   AIW     16
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C5     3 C6   C4   H3
CONECT      C6     3 C1   C5   H4
CONECT      SE     2 C    H5
CONECT      C      4 C1   SE   H6   H7
CONECT      C4     3 C3   C5   H8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 SE
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C4
END   
HET    AIW             16
HETNAM     AIW phenylmethaneselenol
FORMUL      AIW    C7 H8 Se

RESIDUE   AIX     45
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  HN1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  HN3
CONECT      C4     4 C5   C3   N2   H4
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C6   C2   N3   H12
CONECT      C13    4 N3   C14  S1   H13
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  O4   H15
CONECT      C16    4 C6   H16 H16A H16B
CONECT      N2     3 C4   HN2 HN2A
CONECT      O1     2 C2   HO1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO1    1 O1
END   
HET    AIX             45
HETSYN     AIX AMPICILLIN (open form)
HETNAM     AIX (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-
HETNAM   2 AIX 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 
HETNAM   3 AIX acid
FORMUL      AIX    C16 H21 N3 O4 S1

RESIDUE   AIY     41
CONECT      C10    3 C7   C11  O19
CONECT      C13    3 C22  C8   C12
CONECT      C15    3 C5   C16  O17
CONECT      C20    4 C11  H1   H2   H3
CONECT      C22    3 C13  C23  O24
CONECT      C1     4 C2   C6   C7   C25
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   O14
CONECT      C5     3 C15  C4   C6
CONECT      C6     3 C1   C5   O18
CONECT      C7     3 C10  C1   C8
CONECT      C8     3 C13  C7   O9
CONECT      C11    3 C10  C20  C12
CONECT      C12    3 C13  C11  O21
CONECT      C16    4 C15  H9   H10  H11
CONECT      C23    4 C22  H12  H13  H14
CONECT      C25    4 C1   H15  H16  H17
CONECT      O9     2 C2   C8
CONECT      O14    2 C4   H18
CONECT      O17    1 C15
CONECT      O18    1 C6
CONECT      O19    2 C10  H19
CONECT      O21    2 C12  H20
CONECT      O24    1 C22
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H5     1 C3
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 O14
CONECT      H19    1 O19
CONECT      H20    1 O21
END   
HET    AIY             41
HETSYN     AIY (+)-Usnic acid; (+)-Usniacin
HETNAM     AIY (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)
HETNAM   2 AIY dibenzofuran-1-one
FORMUL      AIY    C18 H16 O7

RESIDUE   AIZ     61
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      N4     2 C1   N9
CONECT      C5     3 C2   N9   C10
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C3   C12  H7
CONECT      C8     3 C3   C13  H8
CONECT      N9     3 N4   C5   HN9
CONECT      C10    3 C5   C14  H10
CONECT      C11    3 C6   C14  H11
CONECT      C12    3 C7   C15  N16
CONECT      C13    3 C8   C15  C17
CONECT      C14    3 C10  C11  N18
CONECT      C15    3 C12  C13  H15
CONECT      N16    3 C12  C19  H16
CONECT      C17    3 C13  O20  O35
CONECT      N18    3 C14  C21  H18
CONECT      C19    3 N16  C22  O23
CONECT      O20    2 C17  H20
CONECT      C21    3 N18  C24  C25
CONECT      C22    4 C19  C26 H221 H222
CONECT      O23    1 C19
CONECT      C24    3 C21  C27 CL28
CONECT      C25    3 C21  C29  H25
CONECT      C26    4 C22  C30 H261 H262
CONECT      C27    3 C24  C31  H27
CONECT     CL28    1 C24
CONECT      C29    3 C25  C31  H29
CONECT      C30    4 C26  N32 H301 H302
CONECT      C31    3 C27  C29  H31
CONECT      N32    3 C30  C33  C34
CONECT      C33    4 N32 H331 H332 H333
CONECT      C34    4 N32 H341 H342 H343
CONECT      O35    1 C17
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT      H20    1 O20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    AIZ             61
HETNAM     AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DI
HETNAM   2 AIZ METHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
FORMUL      AIZ    C26 H26 Cl1 N5 O3

RESIDUE   AJ1     26
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  S11
CONECT      C10    3 C5   C9   H10
CONECT      S11    2 C9   C12
CONECT      C12    3 S11  N13  N14
CONECT      N13    2 C8   C12
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14 H151 H152 H153
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AJ1             26
HETNAM     AJ1 N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE
FORMUL      AJ1    C10 H11 N3 O1 S1

RESIDUE   AJ2     21
CONECT      O      2 C4   H1
CONECT      C4     3 O    N    C3
CONECT      N      2 C4   C5
CONECT      C5     3 N    C6   C10
CONECT      C6     3 C5   C2   C7
CONECT      C2     3 C6   C1   C3
CONECT      C1     4 C2   H2   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C5   C9   H9
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H1     1 O
END   
HET    AJ2             21
HETNAM     AJ2 4-methylquinolin-2-ol
FORMUL      AJ2    C10 H9 N1 O1

RESIDUE   AJ3     19
CONECT      S5     2 C6B  HS5
CONECT      C6B    3 S5   C7   H6B
CONECT      C7     3 C6B  C8B  H7
CONECT      C8B    4 C7   S9  H8B1 H8B2
CONECT      S9     3 C8B  C10  O13
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 H121 H122
CONECT      O13    1 S9
CONECT      HS5    1 S5
CONECT      H6B    1 C6B
CONECT      H7     1 C7
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    AJ3             19
HETNAM     AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
FORMUL      AJ3    C6 H10 O1 S2

RESIDUE   AJ4     31
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    3 CAA  CAJ  CAS
CONECT      CAJ    3 CAM  CAQ  H4
CONECT      CAQ    3 CAJ  OAB  NAL
CONECT      OAB    1 CAQ
CONECT      NAL    3 CAQ  CAR  H5
CONECT      CAR    3 NAL  CAK  CAS
CONECT      CAK    3 CAR  CAO  H6
CONECT      CAS    3 CAM  CAR  CAI
CONECT      CAI    3 CAS  CAH  H7
CONECT      CAH    3 CAI  CAO  H8
CONECT      CAO    3 CAK  CAH  CAP
CONECT      CAP    3 CAO  CAG  CAN
CONECT      CAG    3 CAP  CAE  H9
CONECT      CAE    3 CAG  CAD  H10
CONECT      CAD    3 CAE  CAF  H11
CONECT      CAF    3 CAD  CAN  H12
CONECT      CAN    3 CAP  CAF  FAC
CONECT      FAC    1 CAN
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 NAL
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAD
CONECT      H12    1 CAF
END   
HET    AJ4             31
HETNAM     AJ4 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
FORMUL      AJ4    C16 H12 F1 N1 O1

RESIDUE   AJ5     45
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     3 C8   N5   O7
CONECT      C8     3 C6   C9   C27
CONECT      C10    3 C9   C11  H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  C23
CONECT      C17    4 C16  H5   H6   H7
CONECT      C24    3 C12  C23  H8
CONECT      C1     4 O2   H9   H10  H11
CONECT      O2     2 C1   C3
CONECT      C3     4 C4   O2   H12  H13
CONECT      N5     3 C4   C6   H14
CONECT      O7     1 C6
CONECT      C9     3 C8   C10  H15
CONECT      C11    3 C10  C12  C25
CONECT      C12    3 C13  C24  C11
CONECT      C14    3 C13  C15  H16
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  C19  H17
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C23  H18
CONECT      C23    3 C15  C24  N21
CONECT      C25    3 C11  CL   C27
CONECT      CL     1 C25
CONECT      C27    3 C8   C25  H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C24
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N5
CONECT      H15    1 C9
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 N21
CONECT      H19    1 C27
END   
HET    AJ5             45
HETNAM     AJ5 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihyd
HETNAM   2 AJ5 roquinolin-7-yl)benzamide
FORMUL      AJ5    C20 H19 Cl1 N2 O3

RESIDUE   AJ6     33
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 C21  N6   C9
CONECT      C10    3 C9   C11  C19
CONECT      C13    3 C12  C14  H1
CONECT      C17    3 C11  C16  CL
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C8   C20  C2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     3 C21  C1   C3
CONECT      C3     3 C4   C2   H6
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   H7
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  N15  C16
CONECT      N15    3 C14  H10  H11
CONECT      C16    3 C17  C14  H12
CONECT      CL     1 C17
CONECT      C19    3 C10  C20  H13
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 N6
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 N15
CONECT      H11    1 N15
CONECT      H12    1 C16
CONECT      H13    1 C19
END   
HET    AJ6             33
HETNAM     AJ6 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
FORMUL      AJ6    C16 H13 Cl1 N2 O1

RESIDUE   AJ7     54
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 N6   C9   C31
CONECT      C10    3 C9   C11  C29
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  O16  N17
CONECT      C21    4 C22  N20  H2   H3
CONECT      C22    4 C21  O23  H4   H5
CONECT      C24    4 O23  C25  H6   H7
CONECT      C26    3 C14  C27  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 C1   C3   C31
CONECT      C3     3 C4   C2   H12
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   H13
CONECT      C9     3 C8   C10  H14
CONECT      C11    3 C10  C12  C27
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  C26
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H16
CONECT      C18    4 N17  C19  H17  H18
CONECT      C19    4 C18  N20  H19  H20
CONECT      N20    3 C21  C19  C25
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  N20  H21  H22
CONECT      C27    3 C26  C11  CL
CONECT      CL     1 C27
CONECT      C29    3 C10  C30  H23
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C8   C2   C30
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 N6
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 N17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C29
CONECT      H24    1 C30
END   
HET    AJ7             54
HETNAM     AJ7 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-
HETNAM   2 AJ7 [2-(morpholin-4-yl)ethyl]benzamide
FORMUL      AJ7    C23 H24 Cl1 N3 O3

RESIDUE   AJ8     34
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 N6   C9   C23
CONECT      C10    3 C21  C9   C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  O16  O17
CONECT      C21    3 C10  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C4   C2   H7
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  C19
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  C18
CONECT      O16    2 C15  H11
CONECT      O17    1 C15
CONECT      C18    3 C14  C19  H12
CONECT      C19    3 C11  C18  CL
CONECT      CL     1 C19
CONECT      C23    3 C8   C22  C2
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 N6
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 O16
CONECT      H12    1 C18
END   
HET    AJ8             34
HETNAM     AJ8 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)ben
HETNAM   2 AJ8 zoic acid
FORMUL      AJ8    C17 H12 Cl1 N1 O3

RESIDUE   AJ9     55
CONECT      C17    3 C01  C18  H1
CONECT      C20    3 C21  C19  O26
CONECT      C21    3 C20  C01  H2
CONECT      C23    3 C24  C25  C22
CONECT      C24    4 C23  H3   H4   H5
CONECT      C25    3 C23  O26  O27
CONECT      C28    4 C22  H6   H7   H8
CONECT      C01    3 C17  C21  O02
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C20  C18  C22
CONECT      C22    3 C23  C28  C19
CONECT      O02    2 C01  C1
CONECT      O26    2 C20  C25
CONECT      O27    1 C25
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C18
CONECT      C1     4 O02  C2   H10  H11
CONECT      C2     4 C1   C3   C7   H12
CONECT      C3     4 C2   C4   H13  H14
CONECT      C4     4 C3   N1   H15  H16
CONECT      N1     3 C4   C6   C8
CONECT      C6     4 N1   C7   H17  H18
CONECT      C7     4 C2   C6   H19  H20
CONECT      C8     4 N1   C9   H21  H22
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H23
CONECT      C11    3 C10  C12  H24
CONECT      C12    3 C11  C13  H25
CONECT      C13    3 C12  C14  H26
CONECT      C14    3 C9   C13  H27
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C14
END   
HET    AJ9             55
HETSYN     AJ9 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chr
HETSYN   2 AJ9 omen-2-one
HETNAM     AJ9 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy
HETNAM   2 AJ9 ]chromen-2-one
FORMUL      AJ9    C24 H27 N O3

RESIDUE   AJA     65
CONECT      O27    1 C16
CONECT      C16    3 O27  O26  C10
CONECT      O26    2 C16 HO26
CONECT      C10    3 C16  C9   C11
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   C13  H8
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   O15  C5
CONECT      O15    2 C6  HO15
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C19  C3
CONECT      C19    4 C4   C25  C20  C24
CONECT      C25    4 C19 H251 H252 H253
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C28 H231 H232
CONECT      C28    4 C23  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C24    4 C19 H241 H242 H243
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C14
CONECT      C14    4 O1   C18  C17  C13
CONECT      C18    4 C14 H181 H182 H183
CONECT      C17    4 C14 H171 H172 H173
CONECT      C13    4 C8   C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C10  C12  H11
CONECT     HO26    1 O26
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     HO15    1 O15
CONECT      H5     1 C5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
END   
HET    AJA             65
HETSYN     AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA
HETSYN   2 AJA 8-TETRAHYDROCANNABINOL-11-OIC ACID
HETNAM     AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHY
HETNAM   2 AJA L-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYL
HETNAM   3 AJA IC ACID
FORMUL      AJA    C25 H36 O4

RESIDUE   AJB     37
CONECT      C4     3 C10  C3   H4
CONECT      C5     3 C9   C11  H5
CONECT      C6     3 C8   S22  H6
CONECT      C7     3 N16  N20  H7
CONECT      C8     3 C6   C1   N17
CONECT      C10    3 C4   C11  N15
CONECT      C13    3 N18  N20  S23
CONECT      C1     4 C8   H1   H1A  H1B
CONECT      C2     4 N20  H2   H2A  H2B
CONECT      C3     3 C4   C9   H3
CONECT      C9     3 C5   C3   S23
CONECT      C11    3 C5   C10  C14
CONECT      C12    3 N17  N19  S22
CONECT      C14    3 C11  N19  O21
CONECT      N15    3 C10 HN15 HN1A
CONECT      N16    2 C7   N18
CONECT      N17    2 C8   C12
CONECT      N18    2 C13  N16
CONECT      N19    3 C12  C14 HN19
CONECT      N20    3 C7   C13  C2
CONECT      O21    1 C14
CONECT      S22    2 C6   C12
CONECT      S23    2 C13  C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN19    1 N19
END   
HET    AJB             37
HETSYN     AJB 2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N
HETSYN   2 AJB -(4-methyl-thiazole-2-yl)benzamide
HETNAM     AJB 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1
HETNAM   2 AJB ,2,4-triazol-3-yl)sulfanyl]benzamide
FORMUL      AJB    C14 H14 N6 O1 S2

RESIDUE   AJD     32
CONECT      OAA    2 CAM  H15
CONECT      OAB    1 CAM
CONECT     BRAC    1 CAN
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAE    3 CAD  CAO  HAE
CONECT      CAF    3 CAN  CAP  HAF
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAH    4 CAG  NAK  HAH HAHA
CONECT      CAI    4 CAG  CAQ  HAI HAIA
CONECT      CAJ    4 NAK  CAQ  HAJ HAJA
CONECT      NAK    3 CAH  CAJ HNAK
CONECT      NAL    3 CAO  CAQ HNAL
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3BRAC  CAD  CAF
CONECT      CAO    3 CAE  NAL  CAP
CONECT      CAP    3 CAF  CAM  CAO
CONECT      CAQ    4 CAI  CAJ  NAL  HAQ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
CONECT     HNAL    1 NAL
CONECT      HAQ    1 CAQ
CONECT      H15    1 OAA
END   
HET    AJD             32
HETNAM     AJD 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid
FORMUL      AJD    C12 H15 Br1 N2 O2

RESIDUE   AJE     30
CONECT      N      3 CB   H    HN2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   NG  HG1C HG2C
CONECT      NG     3 CG   CD   C1
CONECT      CD     4 NG   CA  HD1C HD2C
CONECT      CA     4 CB   CD   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 NG   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     3 C3   O41  O42
CONECT      O41    2 C4   H41
CONECT      O42    1 C4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HA     1 CA
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT      HXT    1 OXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H41    1 O41
END   
HET    AJE             30
HETNAM     AJE (3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-car
HETNAM   2 AJE boxylic acid
FORMUL      AJE    C9 H14 N2 O5

RESIDUE   AJG     22
CONECT      NAH    3 CAN  CAM  HAH
CONECT      CAN    3 NAH  CAF  CAO
CONECT      CAF    3 CAN  CAE  HAF
CONECT      CAE    3 CAF  CAL  HAE
CONECT      CAL    3 CAE  CAD  CAG
CONECT      CAD    2 CAL  NAB
CONECT      NAB    1 CAD
CONECT      CAG    3 CAL  CAO  HAG
CONECT      CAO    3 CAN  CAG  SAJ
CONECT      SAJ    2 CAO  CAM
CONECT      CAM    3 NAH  SAJ  NAI
CONECT      NAI    2 CAM  CAK
CONECT      CAK    3 NAI  OAC  CAA
CONECT      OAC    1 CAK
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      HAH    1 NAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    AJG             22
HETNAM     AJG N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE
FORMUL      AJG    C10 H7 N3 O1 S1

RESIDUE   AJH     57
CONECT      CAP    3 CAX  CAB  HAP
CONECT      CAX    3 CAP  CAO  HAX
CONECT      CAO    3 CAX  CAJ  CAY
CONECT      CAJ    3 CAO  OAW  OBD
CONECT      OAW    2 CAJ HOAW
CONECT      OBD    1 CAJ
CONECT      CAY    3 CAO  CAQ  HAY
CONECT      CAQ    3 CAY  CAB  HAQ
CONECT      CAB    3 CAP  CAQ  CAA
CONECT      CAA    3 CAB  OAN  NAD
CONECT      OAN    1 CAA
CONECT      NAD    3 CAA  CAR  CBE
CONECT      CAR    4 NAD  CAS  HAR HARA
CONECT      CAS    4 CAR  NAE  HAS HASA
CONECT      CBE    4 NAD  CBC  HBE HBEA
CONECT      CBC    4 CBE  CBF  HBC HBCA
CONECT      CBF    4 CBC  NAE  HBF HBFA
CONECT      NAE    3 CAS  CBF  CAC
CONECT      CAC    3 NAE  OAU  CAF
CONECT      OAU    1 CAC
CONECT      CAF    4 CAC  CAV  HAF HAFA
CONECT      CAV    4 CAF  NBG  CAT  HAV
CONECT      NBG    3 CAV HNBG HNBA
CONECT      CAT    4 CAV  CAG  HAT HATA
CONECT      CAG    3 CAT  CAM  CAI
CONECT      CAM    3 CAG  CAL  HAM
CONECT      CAL    3 CAM  FBB  CAK
CONECT      FBB    1 CAL
CONECT      CAK    3 CAL  FBA  CAH
CONECT      FBA    1 CAK
CONECT      CAH    3 CAK  CAI  HAH
CONECT      CAI    3 CAG  CAH  FAZ
CONECT      FAZ    1 CAI
CONECT      HAP    1 CAP
CONECT      HAX    1 CAX
CONECT     HOAW    1 OAW
CONECT      HAY    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAV    1 CAV
CONECT     HNBG    1 NBG
CONECT     HNBA    1 NBG
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
END   
HET    AJH             57
HETNAM     AJH 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-
HETNAM   2 AJH 1,4-diazepan-1-yl}carbonyl)benzoic acid
FORMUL      AJH    C23 H24 F3 N3 O4

RESIDUE   AJI     45
CONECT      C1     4 C11  H1   H1A  H1B
CONECT      C2     4 N25  H2   H2A  H2B
CONECT      C3     3 C5   C12  H3
CONECT      C4     3 C6   C12  H4
CONECT      C5     3 C3   C13  H5
CONECT      C6     3 C4   C13  H6
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     3 C11  S28  H9
CONECT      C10    3 N20  N25  H10
CONECT      C11    3 C1   C9   N21
CONECT      C12    3 C3   C4   F27
CONECT      C13    3 C5   C6   S29
CONECT      C14    3 C7   C16  S29
CONECT      C15    3 C8   N22  S30
CONECT      C16    3 C14  C19  N22
CONECT      C17    3 N21  N24  S28
CONECT      C18    3 N23  N25  S30
CONECT      C19    3 C16  N24  O26
CONECT      N20    2 C10  N23
CONECT      N21    2 C11  C17
CONECT      N22    2 C15  C16
CONECT      N23    2 C18  N20
CONECT      N24    3 C17  C19 HN24
CONECT      N25    3 C2   C10  C18
CONECT      O26    1 C19
CONECT      F27    1 C12
CONECT      S28    2 C9   C17
CONECT      S29    2 C13  C14
CONECT      S30    2 C15  C18
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN24    1 N24
END   
HET    AJI             45
HETSYN     AJI 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-
HETSYN   2 AJI 6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carb
HETSYN   3 AJI oxamide
HETNAM     AJI 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-
HETNAM   2 AJI yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridin
HETNAM   3 AJI e-2-carboxamide
FORMUL      AJI    C19 H15 F1 N6 O1 S3

RESIDUE   AJJ     36
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N    H3   H4
CONECT      C6     3 N1   N2   C3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   O
CONECT      C8     3 C7   C9   C13
CONECT      N2     2 C6   O
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      N      3 C5   C    C1
CONECT      C      4 N    H10  H11  H12
CONECT      O      2 C7   N2
CONECT      C1     4 N    C2   H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     4 C4   C6   C2   H17
CONECT      O1     2 C11  H18
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 O1
END   
HET    AJJ             36
HETNAM     AJJ 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phen
HETNAM   2 AJJ ol
FORMUL      AJJ    C14 H17 N3 O2

RESIDUE   AJK     42
CONECT      C8     3 C7   C9   H1
CONECT      C3     4 C2   N    H2   H3
CONECT      C4     4 C5   N    H4   H5
CONECT      C1     3 C2   C    H6
CONECT      N1     3 C6   C7   H7
CONECT      C2     3 C3   C1   C10
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     3 N1   C5   C9
CONECT      C7     3 C8   N1   H10
CONECT      C9     3 C8   C6   H11
CONECT      C10    3 C2   C11  H12
CONECT      C13    3 C14  C12  C18
CONECT      C14    3 C13  C15  H13
CONECT      C12    3 C13  C11  C
CONECT      C11    3 C10  C12  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C13  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      CL     1 C
CONECT      C      3 C1   C12  CL
CONECT      N      4 C3   C4   H19  H20
CONECT      H1     1 C8
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 N1
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 N
CONECT      H20    1 N
END   
HET    AJK             42
HETNAM     AJK (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-
HETNAM   2 AJK yl)ethyl]azanium
FORMUL      AJK    C19 H20 Cl1 N2 1+

RESIDUE   AJL     48
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  C17
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H2   H3   H4
CONECT      C7     4 C5   C13  N1   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      C9     4 C6   C8   H8   H9
CONECT      C10    4 O1   H10  H11  H12
CONECT      C12    3 N1   O3   H13
CONECT      C13    4 C14  C7   H14  H15
CONECT      N1     3 C7   C8   C12
CONECT      N2     3 C15  C16  H16
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H17
CONECT      C15    3 C14  N2   H18
CONECT      C16    3 N2   C17  C18
CONECT      C17    3 C14  C16  C21
CONECT      C18    3 C16  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C2     3 C3   C1   O1
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C17  C20  H22
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 N2
CONECT      H17    1 C1
CONECT      H18    1 C15
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
END   
HET    AJL             48
HETNAM     AJL (1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydr
HETNAM   2 AJL oisoquinoline-2(1H)-carbaldehyde
FORMUL      AJL    C21 H22 N2 O3

RESIDUE   AJM     44
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C5   C14  H15
CONECT      C5     4 C15  C4   C6   C1
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C6   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C14    4 C15  C13  C3   H14
CONECT      C13    4 C14  C16  C12  H13
CONECT      C16    4 C13  C17 H161 H162
CONECT      C3     4 C4   C14  N2   H3
CONECT      N2     3 C3   C17  C2
CONECT      C17    4 C16  N2   O2   H17
CONECT      O2     2 C17  HO2
CONECT      C2     4 N2   C12  C1   H2
CONECT      C12    4 C13  C2  H121 H122
CONECT      C1     4 C5   C2   N1   H1
CONECT      N1     3 C11  C1   C18
CONECT      C18    4 N1  H181 H182 H183
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    AJM             44
HETNAM     AJM AJMALINE
FORMUL      AJM    C18 H22 N2 O2

RESIDUE   AJN     50
CONECT      O1     1 C13
CONECT      C13    3 O1   O2   C11
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   H1   H2   H3
CONECT      C11    3 C13  C12  C10
CONECT      C12    3 C11  O    H4
CONECT      O      2 C12  C1
CONECT      C1     4 O    C    C2   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      C10    4 C11  C2   C9   H9
CONECT      C2     4 C1   C10  C3   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C9   N    C7   H13
CONECT      N      3 C8   C3   C4
CONECT      C3     4 C2   N    H15  H16
CONECT      C7     3 C8   N1   C6
CONECT      N1     3 C7   C15  H17
CONECT      C15    3 N1   C20  C16
CONECT      C20    3 C15  C6   C19
CONECT      C6     3 C7   C20  C5
CONECT      C5     4 C6   C4   H18  H19
CONECT      C4     4 N    C5   H20  H21
CONECT      C19    3 C20  C18  H22
CONECT      C18    3 C19  C17  H23
CONECT      C17    3 C18  C16  H24
CONECT      C16    3 C15  C17  H25
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C12
CONECT      H5     1 C1
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C10
CONECT      H10    1 C2
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 N1
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C17
CONECT      H25    1 C16
END   
HET    AJN             50
HETSYN     AJN methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimb
HETSYN   2 AJN an-16-carboxylate
HETNAM     AJN Ajmalicine
FORMUL      AJN    C21 H24 N2 O3

RESIDUE   AJP    177
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C85  H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    4 C04  C06  O09  O84
CONECT      C06    4 C05  C07  C83  H9
CONECT      C07    4 C06  C08  C12  H10
CONECT      C08    4 C07  O09  C10  H11
CONECT      O09    2 C05  C08
CONECT      C10    4 C08  C11  O82  H12
CONECT      C11    4 C10  C12  C16  H13
CONECT      C12    4 C07  C11  C13  C81
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C14  C16  C20  H18
CONECT      C16    4 C11  C15  C17  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C20  C24  H24
CONECT      C20    4 C15  C19  C21  C80
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    4 C21  C23  O79  H27
CONECT      C23    4 C22  C24  O25  H28
CONECT      C24    4 C19  C23  H29  H30
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27  O31  H31
CONECT      C27    4 C26  C28  O78  H32
CONECT      C28    4 C27  C29  O77  H33
CONECT      C29    4 C28  C30  O34  H34
CONECT      C30    4 C29  O31  C32  H35
CONECT      O31    2 C26  C30
CONECT      C32    4 C30  O33  H36  H37
CONECT      O33    2 C32  H38
CONECT      O34    2 C29  C35
CONECT      C35    4 O34  C36  O40  H39
CONECT      C36    4 C35  C37  O54  H40
CONECT      C37    4 C36  C38  O44  H41
CONECT      C38    4 C37  C39  O43  H42
CONECT      C39    4 C38  O40  C41  H43
CONECT      O40    2 C35  C39
CONECT      C41    4 C39  O42  H44  H45
CONECT      O42    2 C41  H46
CONECT      O43    2 C38  H47
CONECT      O44    2 C37  C45
CONECT      C45    4 O44  C46  O50  H48
CONECT      C46    4 C45  C47  O53  H49
CONECT      C47    4 C46  C48  O52  H50
CONECT      C48    4 C47  C49  O51  H51
CONECT      C49    4 C48  O50  H52  H53
CONECT      O50    2 C45  C49
CONECT      O51    2 C48  H54
CONECT      O52    2 C47  H55
CONECT      O53    2 C46  H56
CONECT      O54    2 C36  C55
CONECT      C55    4 O54  C56  O60  H57
CONECT      C56    4 C55  C57  O76  H58
CONECT      C57    4 C56  C58  O64  H59
CONECT      C58    4 C57  C59  O63  H60
CONECT      C59    4 C58  O60  C61  H61
CONECT      O60    2 C55  C59
CONECT      C61    4 C59  O62  H62  H63
CONECT      O62    2 C61  H64
CONECT      O63    2 C58  H65
CONECT      O64    2 C57  C65
CONECT      C65    4 O64  C66  O70  H66
CONECT      C66    4 C65  C67  O75  H67
CONECT      C67    4 C66  C68  O74  H68
CONECT      C68    4 C67  C69  O73  H69
CONECT      C69    4 C68  O70  C71  H70
CONECT      O70    2 C65  C69
CONECT      C71    4 C69  O72  H71  H72
CONECT      O72    2 C71  H73
CONECT      O73    2 C68  H74
CONECT      O74    2 C67  H75
CONECT      O75    2 C66  H76
CONECT      O76    2 C56  H77
CONECT      O77    2 C28  H78
CONECT      O78    2 C27  H79
CONECT      O79    2 C22  H80
CONECT      C80    4 C20  H81  H82  H83
CONECT      C81    4 C12  H84  H85  H86
CONECT      O82    2 C10  H87
CONECT      C83    4 C06  H88  H89  H90
CONECT      O84    2 C05  C85
CONECT      C85    4 C02  O84  H91  H92
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H38    1 O33
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C37
CONECT      H42    1 C38
CONECT      H43    1 C39
CONECT      H44    1 C41
CONECT      H45    1 C41
CONECT      H46    1 O42
CONECT      H47    1 O43
CONECT      H48    1 C45
CONECT      H49    1 C46
CONECT      H50    1 C47
CONECT      H51    1 C48
CONECT      H52    1 C49
CONECT      H53    1 C49
CONECT      H54    1 O51
CONECT      H55    1 O52
CONECT      H56    1 O53
CONECT      H57    1 C55
CONECT      H58    1 C56
CONECT      H59    1 C57
CONECT      H60    1 C58
CONECT      H61    1 C59
CONECT      H62    1 C61
CONECT      H63    1 C61
CONECT      H64    1 O62
CONECT      H65    1 O63
CONECT      H66    1 C65
CONECT      H67    1 C66
CONECT      H68    1 C67
CONECT      H69    1 C68
CONECT      H70    1 C69
CONECT      H71    1 C71
CONECT      H72    1 C71
CONECT      H73    1 O72
CONECT      H74    1 O73
CONECT      H75    1 O74
CONECT      H76    1 O75
CONECT      H77    1 O76
CONECT      H78    1 O77
CONECT      H79    1 O78
CONECT      H80    1 O79
CONECT      H81    1 C80
CONECT      H82    1 C80
CONECT      H83    1 C80
CONECT      H84    1 C81
CONECT      H85    1 C81
CONECT      H86    1 C81
CONECT      H87    1 O82
CONECT      H88    1 C83
CONECT      H89    1 C83
CONECT      H90    1 C83
CONECT      H91    1 C85
CONECT      H92    1 C85
END   
HET    AJP            177
HETNAM     AJP Digitonin
FORMUL      AJP    C56 H92 O29

RESIDUE   AJQ     82
CONECT      C1     3 C2   N6   N8
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   N10  O15
CONECT      C4     3 N6   N7   H1
CONECT      C5     3 N8   N9   N10
CONECT      O1     1 C6
CONECT      C6     3 O1   N1   C9
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   N3
CONECT      N2     3 C7   H2   H3
CONECT      N3     3 C7   C8   H4
CONECT      C8     3 N3   C9   N5
CONECT      C9     3 C6   C8   N4
CONECT      N4     2 C9   C10
CONECT      C10    3 N4   N5   H5
CONECT      N5     3 C8   C10  C11
CONECT      C11    4 N5   O2   C12  H6
CONECT      O2     2 C11  C14
CONECT      C12    4 C11  O3   C13  H7
CONECT      O3     2 C12  H8
CONECT      C13    4 C12  O4   C14  H9
CONECT      O4     2 C13  H10
CONECT      C14    4 O2   C13  C15  H11
CONECT      C15    4 C14  S1   H12  H13
CONECT      S1     2 C15  P1
CONECT      P1     4 S1   O5   O6   O7
CONECT      O5     1 P1
CONECT      O6     2 P1   H14
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   S2   O8   O9
CONECT      S2     2 P2   H15
CONECT      O8     1 P2
CONECT      O9     2 P2   P3
CONECT      P3     4 O9   O10  O11  S3
CONECT      O10    1 P3
CONECT      O11    2 P3   H16
CONECT      S3     2 P3   C16
CONECT      C16    4 S3   C17  H17  H18
CONECT      C17    4 C16  O12  C18  H19
CONECT      O12    2 C17  C20
CONECT      C18    4 C17  O13  C19  H20
CONECT      O13    2 C18  H21
CONECT      C19    4 C18  O14  C20  H22
CONECT      O14    2 C19  H23
CONECT      C20    4 O12  C19  N6   H24
CONECT      N6     3 C1   C4   C20
CONECT      N7     3 C2   C4   C21
CONECT      C21    4 N7   H25  H26  H27
CONECT      N8     2 C1   C5
CONECT      N9     3 C5   H28  H29
CONECT      N10    3 C3   C5   H30
CONECT      O15    1 C3
CONECT      H1     1 C4
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 O3
CONECT      H9     1 C13
CONECT      H10    1 O4
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
xxCONECT      H14    1 O6
CONECT      H15    1 S2
xxCONECT      H16    1 O11
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 O13
CONECT      H22    1 C19
CONECT      H23    1 O14
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 N9
CONECT      H29    1 N9
CONECT      H30    1 N10
END   
HET    AJQ             82
HETNAM     AJQ [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxida
HETNAM   2 AJQ nylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxola
HETNAM   3 AJQ n-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2
HETNAM   4 AJQ -azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxida
HETNAM   5 AJQ nyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-
HETNAM   6 AJQ sulfanyl-phosphoryl]oxy-phosphinic acid
FORMUL      AJQ    C21 H30 N10 O15 P3 S3 1+

RESIDUE   AJR     57
CONECT      N1     2 C4   C1
CONECT      N3     2 C5   C2
CONECT      C4     3 N1   N5   N2
CONECT      C5     3 N3   N4   H1
CONECT      C6     4 C7   C8   N4   H2
CONECT      C7     4 C6   H3   H4   H5
CONECT      C8     4 C6   H7   H8   H6
CONECT      C10    4 N5   C11  H11  H12
CONECT      C13    4 N6   C14  H21  H20
CONECT      C15    3 C14  C16  H22
CONECT      C17    3 C18  O3   C16
CONECT      C20    4 O3   H26  H27  H28
CONECT      O2     2 C12  H18
CONECT      C12    4 O2   C9   H17  H16
CONECT      C9     4 C12  N5   H10  H9
CONECT      N5     3 C4   C10  C9
CONECT      C11    4 C10  O1   H13  H14
CONECT      O1     2 C11  H15
CONECT      C1     3 N1   C2   N6
CONECT      C2     3 N3   C1   C3
CONECT      N4     3 C5   C6   C3
CONECT      C3     3 C2   N4   N2
CONECT      N2     2 C4   C3
CONECT      N6     3 C13  C1   H19
CONECT      C14    3 C13  C15  C19
CONECT      C19    3 C14  C18  H25
CONECT      C18    3 C17  C19  H24
CONECT      O3     2 C17  C20
CONECT      C16    3 C15  C17  H23
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H6     1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H21    1 C13
CONECT      H20    1 C13
CONECT      H22    1 C15
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H18    1 O2
CONECT      H17    1 C12
CONECT      H16    1 C12
CONECT      H10    1 C9
CONECT      H9     1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 O1
CONECT      H19    1 N6
CONECT      H25    1 C19
CONECT      H24    1 C18
CONECT      H23    1 C16
END   
HET    AJR             57
HETNAM     AJR 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-y
HETNAM   2 AJR l)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
FORMUL      AJR    C20 H28 N6 O3

RESIDUE   AJT     66
CONECT      N1     2 C10  C11
CONECT      N3     3 C13  C14  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C3   C9
CONECT      C10    3 N1   C13  C
CONECT      C13    3 N3   C10  N2
CONECT      C15    4 C16  N4   H6   H7
CONECT      C17    4 C16  C23  N5   H8
CONECT      C20    4 C21  C19  H9   H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  N6   H13  H14
CONECT      C24    4 C23  N4   H15  H16
CONECT      N      3 C    C1   H17
CONECT      C      3 C10  N    O
CONECT      O      1 C
CONECT      C1     4 N    C2   C9   H18
CONECT      C11    3 N1   C12  H19
CONECT      C12    3 C11  N2   H20
CONECT      C14    3 N3   N4   O2
CONECT      C16    4 C15  C17  H21  H22
CONECT      C18    3 C19  N5   O1
CONECT      C19    4 C20  C18  N6   H23
CONECT      C2     4 C1   C3   H24  H25
CONECT      C23    4 C17  C24  H26  H27
CONECT      C3     3 C4   C8   C2
CONECT      C9     4 C8   C1   H28  H29
CONECT      N2     2 C13  C12
CONECT      N4     3 C15  C24  C14
CONECT      N5     3 C17  C18  H30
CONECT      N6     3 C22  C19  H31
CONECT      O1     1 C18
CONECT      O2     1 C14
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 N
CONECT      H18    1 C1
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C19
CONECT      H24    1 C2
CONECT      H25    1 C2
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 N5
CONECT      H31    1 N6
END   
HET    AJT             66
HETNAM     AJT ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyr
HETNAM   2 AJT rolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino
HETNAM   3 AJT ]pyrazine-2-carboxamide
FORMUL      AJT    C25 H31 N7 O3

RESIDUE   AJU     49
CONECT      OAX    1 CAW
CONECT      CAW    3 OAX  OAY  CAV
CONECT      OAY    2 CAW  H1
CONECT      CAV    3 CAW  CAU  CAT
CONECT      CAU    3 CAV  CAQ  H2
CONECT      CAQ    3 CAU  OAP  CAR
CONECT      OAP    2 CAQ  CAO
CONECT      CAO    4 OAP  CAN  H3   H4
CONECT      CAN    4 CAO  OAM  H5   H6
CONECT      OAM    2 CAN  CAL
CONECT      CAL    4 OAM  CAK  H7   H8
CONECT      CAK    4 CAL  OAJ  H9   H10
CONECT      OAJ    2 CAK  CAI
CONECT      CAI    4 OAJ  CAH  H11  H12
CONECT      CAH    4 CAI  OAG  H13  H14
CONECT      OAG    2 CAH  CAA
CONECT      CAA    4 OAG  CAB  H15  H16
CONECT      CAB    4 CAA  OAC  H17  H18
CONECT      OAC    2 CAB  CAD
CONECT      CAD    4 OAC  CAE  H19  H20
CONECT      CAE    4 CAD  OAF  H21  H22
CONECT      OAF    2 CAE  CAR
CONECT      CAR    3 CAQ  OAF  CAS
CONECT      CAS    3 CAR  CAT  H23
CONECT      CAT    3 CAV  CAS  H24
CONECT      H1     1 OAY
CONECT      H2     1 CAU
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAD
CONECT      H20    1 CAD
CONECT      H21    1 CAE
CONECT      H22    1 CAE
CONECT      H23    1 CAS
CONECT      H24    1 CAT
END   
HET    AJU             49
HETSYN     AJU 4'-Carboxybenzo-18-crown 6-Ether
HETNAM     AJU 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzoh
HETNAM   2 AJU exaoxacyclooctadecine-18-carboxylic acid
FORMUL      AJU    C17 H24 O8

RESIDUE   AJV     18
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C7   N    O
CONECT      N1     3 C7   O1   H6
CONECT      C7     3 C4   C6   N1
CONECT      N      2 C6   C3
CONECT      C      3 C5   C1   H3
CONECT      O      1 C6
CONECT      C1     3 C    C2   H4
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C4   N    C2
CONECT      F      1 C2
CONECT      O1     2 N1   H5
CONECT      H1     1 C5
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 O1
CONECT      H6     1 N1
END   
HET    AJV             18
HETNAM     AJV 7-fluoro-3-(hydroxyamino)-2H-indol-2-one
FORMUL      AJV    C8 H5 F1 N2 O2

RESIDUE   AJW     57
CONECT      N1     3 C7   C10  C3
CONECT      N3     3 C19  C23  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C7     4 N1   C8   H5   H6
CONECT      C8     4 C7   N2   H7   H8
CONECT      C10    4 N1   C9   H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C15    3 C20  C16  O1
CONECT      C17    3 C16  C18  H13
CONECT      C20    3 C15  C19  H14
CONECT      C21    4 C22  C18  H15  H16
CONECT      C22    4 C21  C23  H17  H18
CONECT      C1     3 C6   C2   H19
CONECT      C11    4 C12  N2   H20  H21
CONECT      C12    4 C13  C11  H22  H23
CONECT      C14    4 C13  O1   H24  H25
CONECT      C16    3 C15  C17  H26
CONECT      C18    3 C17  C21  C19
CONECT      C19    3 N3   C20  C18
CONECT      C2     3 C1   C3   H27
CONECT      C23    3 N3   C22  O2A
CONECT      C3     3 N1   C4   C2
CONECT      C9     4 C10  N2   H28  H29
CONECT      N2     3 C8   C11  C9
CONECT      O1     2 C15  C14
CONECT      O2A    1 C23
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C1
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C16
CONECT      H27    1 C2
CONECT      H28    1 C9
CONECT      H29    1 C9
END   
HET    AJW             57
HETNAM     AJW 7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-qui
HETNAM   2 AJW nolin-2-one
FORMUL      AJW    C23 H29 N3 O2

RESIDUE   AJX     54
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H4   H5   H6
CONECT      C7     4 C5   C13  N1   H7
CONECT      C8     4 C9   N1   H8   H9
CONECT      C9     4 C6   C8   H10  H11
CONECT      C10    4 O1   H12  H13  H14
CONECT      C12    3 N1   O3   H15
CONECT      C13    4 C14  C7   H16  H17
CONECT      N1     3 C7   C8   C12
CONECT      N2     3 C17  C18  H18
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 N2   C16  H22
CONECT      C18    3 N2   C19  C20
CONECT      C19    3 C16  C18  C23
CONECT      C2     3 C3   C1   O1
CONECT      C20    3 C18  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  H25
CONECT      C23    3 C19  C22  H26
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N2
CONECT      H19    1 C1
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
END   
HET    AJX             54
HETNAM     AJX (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihy
HETNAM   2 AJX droisoquinoline-2(1H)-carbaldehyde
FORMUL      AJX    C23 H26 N2 O3

RESIDUE   AJY     21
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C7   N    O
CONECT      N1     2 C7   O1
CONECT      C7     3 C4   C6   N1
CONECT      C8     4 C    H2   H3   H4
CONECT      N      3 C6   C3   H5
CONECT      C      3 C5   C8   C1
CONECT      O      1 C6
CONECT      C1     3 C    C2   BR
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   N    C2
CONECT      O1     2 N1   H7
CONECT      BR     1 C1
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 N
CONECT      H6     1 C2
CONECT      H7     1 O1
END   
HET    AJY             21
HETNAM     AJY (3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-i
HETNAM   2 AJY ndol-2-one
FORMUL      AJY    C9 H7 Br1 N2 O2

RESIDUE   AJZ     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAQ
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   SAO
CONECT      C6     3 N1   C5   NAV
CONECT      OAA    2 CAP HOAA
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  SAO  HAC
CONECT      CAD    3 CAB  CAP  HAD
CONECT      CAE    3 CAB  CAQ  HAE
CONECT      CAF    3 C4   CAC  HAF
CONECT      CAG    3 CAP  CAQ  HAG
CONECT      CAH    4 CAJ  OAN  HAH HAHA
CONECT      CAI    4 CAK  OAN  HAI HAIA
CONECT      CAJ    4 CAH  NAV  HAJ HAJA
CONECT      CAK    4 CAI  NAV  HAK HAKA
CONECT      OAN    2 CAH  CAI
CONECT      SAO    2 C5   CAC
CONECT      CAP    3 OAA  CAD  CAG
CONECT      CAQ    3 C2   CAE  CAG
CONECT      NAV    3 C6   CAJ  CAK
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    AJZ             37
HETNAM     AJZ 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
FORMUL      AJZ    C16 H15 N3 O2 S1

RESIDUE   AK0     51
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H4   H5   H6
CONECT      C7     4 C5   C13  N1   H7
CONECT      C8     4 C9   N1   H8   H9
CONECT      C9     4 C6   C8   H10  H11
CONECT      C10    4 O1   H12  H13  H14
CONECT      C12    3 N1   O3   H15
CONECT      C13    4 C14  C7   H16  H17
CONECT      N1     3 C7   C8   C12
CONECT      N2     3 C16  C17  H18
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H19
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 N2   C15  H20
CONECT      C17    3 N2   C18  C19
CONECT      C18    3 C15  C17  C22
CONECT      C19    3 C17  C20  H21
CONECT      C2     3 C3   C1   O1
CONECT      C20    3 C19  C21  F1
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C18  C21  H23
CONECT      F1     1 C20
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N2
CONECT      H19    1 C1
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C22
END   
HET    AK0             51
HETNAM     AK0 (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-
HETNAM   2 AK0 3,4-dihydroisoquinoline-2(1H)-carbaldehyde
FORMUL      AK0    C22 H23 F1 N2 O3

RESIDUE   AK1     46
CONECT      C31    3 C27  N30  H31
CONECT      C27    3 C31  C12  S28
CONECT      C23    4 F26  F24  F25  C18
CONECT      C17    3 C15  C18  H17
CONECT      C20    3 C19  C21  H20
CONECT      C15    3 C17  C21  N22
CONECT      C12    4 C27  C11  H12 H12A
CONECT      C14    3 N22  N13  O16
CONECT      C11    4 C12  N10  H11 H11A
CONECT      C9     3 C4   N10  N8
CONECT      C7     3 N6   N8   H7
CONECT      C4     3 C9   C3   S5
CONECT      C3     3 C4   C2   N6
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S5   H1
CONECT      F26    1 C23
CONECT      N30    2 C31  C29
CONECT      C29    3 N30  S28  N13
CONECT      S28    2 C27  C29
CONECT      N6     2 C7   C3
CONECT      N10    3 C11  C9  HN10
CONECT      N8     2 C9   C7
CONECT      S5     2 C4   C1
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      C18    3 C23  C17  C19
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C15  H21
CONECT      N22    3 C15  C14 HN22
CONECT      N13    3 C14  C29 HN13
CONECT      O16    1 C14
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN10    1 N10
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT     HN13    1 N13
END   
HET    AK1             46
HETNAM     AK1 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-th
HETNAM   2 AK1 iazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      AK1    C19 H15 F3 N6 O1 S2

RESIDUE   AK2     43
CONECT      C27    3 C26  C22  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    3 C23 CL28  C25
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C27  C23  N20
CONECT      C17    3 C13  N16  H17
CONECT      C15    3 N18  N16  S14
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C13    3 C17  C12  S14
CONECT      C11    4 C12  N10  H11 H11A
CONECT      C9     3 C8   C2   H9
CONECT      C8     3 C9   S7   H8
CONECT      C4     3 N5   N3   H4
CONECT      C6     3 C1   N10  N5
CONECT      C2     3 C9   C1   N3
CONECT      C1     3 C6   C2   S7
CONECT     CL28    1 C24
CONECT      C25    3 C26  C24  H25
CONECT      N20    3 C22  C19 HN20
CONECT      C19    3 N20  O21  N18
CONECT      O21    1 C19
CONECT      N18    3 C15  C19 HN18
CONECT      N16    2 C17  C15
CONECT      S14    2 C15  C13
CONECT      N10    3 C11  C6  HN10
CONECT      N5     2 C4   C6
CONECT      N3     2 C4   C2
CONECT      S7     2 C8   C1
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H25    1 C25
CONECT     HN20    1 N20
CONECT     HN18    1 N18
CONECT     HN10    1 N10
END   
HET    AK2             43
HETNAM     AK2 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-yl
HETNAM   2 AK2 amino)ethyl]-1,3-thiazol-2-yl}urea
FORMUL      AK2    C18 H15 Cl1 N6 O1 S2

RESIDUE   AK3     49
CONECT      C31    3 C15  N30  H31
CONECT      N29    3 C14  C32  N30
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  C25
CONECT      C22    3 C23  C21  H22
CONECT      C17    3 N16  N18  H17
CONECT      C20    3 C21  C19  H20
CONECT      C15    3 C31  C14  N16
CONECT      C13    3 C14  N18  N1
CONECT      C14    3 N29  C15  C13
CONECT      C10    3 N11  O12  N9
CONECT      C8     3 N7   S5   N9
CONECT      C4     3 C6   C3   S5
CONECT      C6     3 C4   N7   H6
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   N1   H2   H2A
CONECT      F28    1 C25
CONECT      N7     2 C8   C6
CONECT      S5     2 C8   C4
CONECT      C32    4 N29  H32 H32A H32B
CONECT      N30    2 C31  N29
CONECT      N16    2 C17  C15
CONECT      N18    2 C17  C13
CONECT      N1     3 C13  C2   HN1
CONECT      C25    4 C23  F28  F26  F27
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C24  C20  N11
CONECT      N11    3 C10  C19 HN11
CONECT      O12    1 C10
CONECT      N9     3 C10  C8   HN9
CONECT      H31    1 C31
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      HN1    1 N1
CONECT      H21    1 C21
CONECT     HN11    1 N11
CONECT      HN9    1 N9
END   
HET    AK3             49
HETNAM     AK3 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)ami
HETNAM   2 AK3 no]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)pheny
HETNAM   3 AK3 l]urea
FORMUL      AK3    C19 H17 F3 N8 O1 S1

RESIDUE   AK4     49
CONECT      C30    3 O32  O31  C29
CONECT      C28    3 C15  N27  H28
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22 CL25
CONECT      C22    3 C23  C21  H22
CONECT      C17    3 N18  N16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C15    3 C28  C14  N16
CONECT      C13    3 C14  N18  N1
CONECT      C14    3 C15  C13  N26
CONECT      C10    3 N9   O12  N11
CONECT      C8     3 S5   N7   N9
CONECT      C4     3 C6   C3   S5
CONECT      C6     3 C4   N7   H6
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   N1   H2   H2A
CONECT      O32    2 C30 HO32
CONECT      O31    1 C30
CONECT      C29    4 C30  N26  H29 H29A
CONECT      N26    3 C14  C29  N27
CONECT      N27    2 C28  N26
CONECT      N18    2 C17  C13
CONECT      N16    2 C17  C15
CONECT      N1     3 C13  C2   HN1
CONECT      S5     2 C8   C4
CONECT      N7     2 C8   C6
CONECT      N9     3 C10  C8   HN9
CONECT      O12    1 C10
CONECT      N11    3 C10  C19 HN11
CONECT      C19    3 C24  C20  N11
CONECT     CL25    1 C23
CONECT      C21    3 C22  C20  H21
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HO32    1 O32
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HN1    1 N1
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT      H21    1 C21
END   
HET    AK4             49
HETNAM     AK4 (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazo
HETNAM   2 AK4 l-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)ac
HETNAM   3 AK4 etic acid
FORMUL      AK4    C19 H17 Cl1 N8 O3 S1

RESIDUE   AK5     51
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C28  C24  N22
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      O19    2 C18  C29
CONECT      C20    3 C15  O21  N22
CONECT      C15    3 C16  C20  C14
CONECT      C13    3 C14  N11  C18
CONECT      C14    3 C15  C13  H14
CONECT      C9     3 N8   N10  H9
CONECT      C7     3 C6   N31  N8
CONECT      C5     3 C6   N10  S4
CONECT      C6     3 C7   C5  BR30
CONECT      C3     3 C1   O12  N11
CONECT      C2     4 C1   S4   H2   H2A
CONECT      C1     4 C3   C2   H1   H1A
CONECT     BR30    1 C6
CONECT      N31    3 C7  HN31 HN3A
CONECT      N8     2 C9   C7
CONECT      N10    2 C9   C5
CONECT      S4     2 C5   C2
CONECT      O12    1 C3
CONECT      N11    3 C13  C3  HN11
CONECT      C18    3 C17  O19  C13
CONECT      C29    4 O19  H29 H29A H29B
CONECT      O21    1 C20
CONECT      N22    3 C23  C20 HN22
CONECT      C25    3 C26  C24  H25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
CONECT     HN11    1 N11
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN22    1 N22
CONECT      H25    1 C25
END   
HET    AK5             51
HETNAM     AK5 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoy
HETNAM   2 AK5 l}amino)-4-methoxy-N-phenylbenzamide
FORMUL      AK5    C21 H20 Br1 N5 O3 S1

RESIDUE   AK6     57
CONECT      C30    3 C25  C29  H30
CONECT      C28    3 C29  N31  N27
CONECT      C26    3 C25  N27  H26
CONECT      C24    4 S4   C25  H24 H24A
CONECT      C23    4 O13  H23 H23A H23B
CONECT      C22    3 C17  C21  H22
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H20
CONECT      C12    3 C11  C7   O13
CONECT      C14    3 C9   O15  N16
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   N5
CONECT      C3     3 C1   N5   O6
CONECT      C2     4 C1   S4   H2   H2A
CONECT      C1     4 C3   C2   H1   H1A
CONECT      O15    1 C14
CONECT      N16    3 C17  C14 HN16
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      O13    2 C23  C12
CONECT      N5     3 C7   C3   HN5
CONECT      O6     1 C3
CONECT      S4     2 C24  C2
CONECT      C25    3 C30  C26  C24
CONECT      C29    3 C30  C28  C33
CONECT      C33    3 C29  C32  H33
CONECT      C32    3 C33  N31  H32
CONECT      N31    3 C28  C32 HN31
CONECT      N27    2 C28  C26
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT     HN16    1 N16
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     HN31    1 N31
END   
HET    AK6             57
HETNAM     AK6 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-y
HETNAM   2 AK6 lmethyl)sulfanyl]propanoyl}amino)benzamide
FORMUL      AK6    C25 H24 N4 O3 S1

RESIDUE   AK7     45
CONECT      N29    3 C2  HN29 HN2A
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C16    3 O18  N15  N17
CONECT      O18    1 C16
CONECT      C20    3 C19  C21  H20
CONECT      C12    3 N13  S11  N15
CONECT      C14    3 C10  N13  H14
CONECT      C10    3 C14  C9   S11
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   N7   H8   H8A
CONECT      C4     3 N5   N3   H4
CONECT      C6     3 C1   N5   N7
CONECT      C2     3 N29  C1   N3
CONECT      C1     3 C6   C2  BR30
CONECT     BR30    1 C1
CONECT      N5     2 C4   C6
CONECT      N3     2 C4   C2
CONECT      N7     3 C8   C6   HN7
CONECT      N13    2 C12  C14
CONECT      S11    2 C12  C10
CONECT      N15    3 C16  C12 HN15
CONECT      N17    3 C16  C19 HN17
CONECT      C19    3 C24  C20  N17
CONECT      C21    3 C22  C20  C25
CONECT      C25    4 C21  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT     HN15    1 N15
CONECT     HN17    1 N17
END   
HET    AK7             45
HETNAM     AK7 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,
HETNAM   2 AK7 3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      AK7    C17 H15 Br1 F3 N7 O1 S1

RESIDUE   AK8     57
CONECT      N1     2 C1   C2
CONECT      N3     2 C8   C9
CONECT      C4     3 N2   C3   H4
CONECT      C5     3 C6   C2   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   H8
CONECT      C10    4 N4   H10 H10A H10B
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C19  C23  H24
CONECT      N4     3 C10  C1   HN4
CONECT      C1     3 N1   N4   N2
CONECT      N2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 N1   C5   C3
CONECT      C9     3 N3   C5   O1
CONECT      O1     2 C9   C11
CONECT      C11    3 O1   C16  C12
CONECT      C16    3 C15  C17  C11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  N5
CONECT      N5     3 C14  C18  HN5
CONECT      C18    3 N5   O2   N6
CONECT      O2     1 C18
CONECT      N6     3 C18  C19  HN6
CONECT      C19    3 C20  C24  N6
CONECT      C23    3 C22  C24  C25
CONECT      C25    4 C23  F2   F3   F1
CONECT      F2     1 C25
CONECT      F3     1 C25
CONECT      F1     1 C25
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN4    1 N4
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT      HN6    1 N6
END   
HET    AK8             57
HETNAM     AK8 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi
HETNAM   2 AK8 n-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      AK8    C25 H21 F3 N6 O2

RESIDUE   AKA    105
CONECT      O15    1 C42
CONECT      C42    3 O15  C40  C39
CONECT      C40    4 C42  C38 H401 H402
CONECT      C38    4 C40  C37 H381 H382
CONECT      C39    4 C42  C41  O14  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      O14    2 C39  C37
CONECT      C37    4 C38  O14  O13  H37
CONECT      O13    2 C37  C35
CONECT      C35    4 O13  C34  C33  H35
CONECT      C34    4 C35  C36  O11  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      O11    2 C34  C31
CONECT      C33    4 C35  O12  C32  H33
CONECT      O12    2 C33  H12
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 O11  C32  O4'  H31
CONECT      O4'    2 C31  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C5'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8'  C7'
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  O7   H1'
CONECT      O7     2 C1'  C7
CONECT      C7     4 O7   C8   C20  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C13  C10
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C20    3 C7   C19  C6
CONECT      C19    3 C20  C10  C11
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C20  C17  O6
CONECT      O6     2 C6   HO6
CONECT      C12    3 C18  O3   C15
CONECT      O3     1 C12
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C15  C5   C4
CONECT      C5     3 C17  C16  O5
CONECT      O5     1 C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H33    1 C33
CONECT      H12    1 O12
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H3'    1 C3'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
END   
HET    AKA            105
HETSYN     AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5
HETSYN   2 AKA -OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOX
HETSYN   3 AKA Y]-6-METH YL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-T
HETSYN   4 AKA RIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE
HETNAM     AKA 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA)
FORMUL      AKA    C40 H51 N1 O13

RESIDUE   AKB     15
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   N4   H21
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   H41  H42  H43
CONECT      O3     1 C3
CONECT      N4     3 C2  HN41 HN42
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AKB             15
HETNAM     AKB 2-AMINO-3-KETOBUTYRIC ACID
FORMUL      AKB    C4 H7 N1 O3

RESIDUE   AKC     85
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  HP4
CONECT      C05    4 NP4  C06  C36  H05
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06  H07
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H19
CONECT      C20    4 C19  C22  O49  H20
CONECT      C22    4 C20  C23  N50  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H29
CONECT      C30    3 N29  C35  H30
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C44    4 O01  C45 H441 H442
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      O49    2 C20  C51
CONECT      N50    3 C22  C51  H50
CONECT      C51    3 O49  N50  O52
CONECT      O52    1 C51
CONECT      HP4    1 NP4
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H50    1 N50
END   
HET    AKC             85
HETSYN     AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,
HETSYN   2 AKC 8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-
HETSYN   3 AKC 8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT
HETSYN   4 AKC AN-2-YLCARBAMATE
HETNAM     AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3
HETNAM   2 AKC A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-B
HETNAM   3 AKC ENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDR
HETNAM   4 AKC OXYPROPYLCARBAMATE
FORMUL      AKC    C36 H39 N3 O7

RESIDUE   AKD     31
CONECT      OAA    1 CAM
CONECT      OAB    1 CAM
CONECT     BRAC    1 CAN
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAE    3 CAD  CAO  HAE
CONECT      CAF    3 CAN  CAP  HAF
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAH    4 CAG  NAK  HAH HAHA
CONECT      CAI    4 CAG  CAQ  HAI HAIA
CONECT      CAJ    4 NAK  CAQ  HAJ HAJA
CONECT      NAK    3 CAH  CAJ HNAK
CONECT      NAL    3 CAO  CAQ HNAL
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3BRAC  CAD  CAF
CONECT      CAO    3 CAE  NAL  CAP
CONECT      CAP    3 CAF  CAM  CAO
CONECT      CAQ    4 CAI  CAJ  NAL  HAQ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
CONECT     HNAL    1 NAL
CONECT      HAQ    1 CAQ
END   
HET    AKD             31
HETNAM     AKD 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate
FORMUL      AKD    C12 H14 Br1 N2 O2 1-

RESIDUE   AKE     58
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C30
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C08  O10  C11
CONECT      O10    1 C09
CONECT      C11    3 C09  C12  C30
CONECT      C12    3 C11  N13  C20
CONECT      N13    3 C12  C14  H5
CONECT      C14    4 N13  C15  H6   H7
CONECT      C15    4 C14  N16  H8   H9
CONECT      N16    3 C15  C17  H10
CONECT      C17    4 N16  C18  H12  H13
CONECT      C18    4 C17  O19  H14  H15
CONECT      O19    2 C18  H16
CONECT      C20    3 C12  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  N23  C30
CONECT      N23    3 C22  C24  H19
CONECT      C24    4 N23  C25  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      N26    3 C25  C27  H24
CONECT      C27    4 N26  C28  H26  H27
CONECT      C28    4 C27  O29  H28  H29
CONECT      O29    2 C28  H30
CONECT      C30    3 C02  C11  C22
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 O19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 N23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 O29
END   
HET    AKE             58
HETSYN     AKE ametantrone
HETNAM     AKE 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracen
HETNAM   2 AKE e-9,10-dione
FORMUL      AKE    C22 H28 N4 O4

RESIDUE   AKF     52
CONECT      C10    4 C09  C11  H1   H2
CONECT      N12    3 C13  C02  H3
CONECT      C13    4 N12  C15  C14  C16
CONECT      C15    4 C13  H4   H5   H6
CONECT      C17    3 C16  S18  H7
CONECT      C21    3 C22  C28  C19
CONECT      C22    3 C21  C23  H8
CONECT      C28    3 C21  C27  H9
CONECT      C02    3 N12  O01  O03
CONECT      C04    4 C05  C09  O03  H10
CONECT      C05    4 C04  N06  H11  H12
CONECT      C07    4 C08  N06  H13  H14
CONECT      C08    4 C07  C09  H15  H16
CONECT      C09    4 C10  C04  C08  H17
CONECT      C11    4 C10  N06  H18  H19
CONECT      C14    4 C13  H20  H21  H22
CONECT      C16    3 C13  C17  N20
CONECT      C19    3 C21  N20  S18
CONECT      C23    3 C22  C25  O24
CONECT      C25    3 C23  C27  F26
CONECT      C27    3 C28  C25  H23
CONECT      F26    1 C25
CONECT      N06    3 C05  C07  C11
CONECT      N20    2 C16  C19
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      O24    2 C23  H25
CONECT      S18    2 C17  C19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C22
CONECT      H9     1 C28
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C27
CONECT      H25    1 O24
END   
HET    AKF             52
HETNAM     AKF (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluor
HETNAM   2 AKF o-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbama
HETNAM   3 AKF te
FORMUL      AKF    C20 H24 F N3 O3 S

RESIDUE   AKG     16
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O5   C3
CONECT      O5     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    AKG             16
HETNAM     AKG 2-OXOGLUTARIC ACID
FORMUL      AKG    C5 H6 O5

RESIDUE   AKH     18
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   O3   H2
CONECT      C7     3 C6   C8   H7A
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  C4
CONECT      C10    3 C9   O11  O12
CONECT      O11    2 C10  H11
CONECT      C4     3 C5   C9   O3
CONECT      O12    1 C10
CONECT      O3     2 C2   C4
CONECT      H6     1 C6
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C8
CONECT      H11    1 O11
END   
HET    AKH             18
HETNAM     AKH 1-BENZOFURAN-7-CARBOXYLIC ACID
FORMUL      AKH    C9 H6 O3

RESIDUE   AKI     67
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBN
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 N1   C5   OAI
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 C5   CAC  CAH
CONECT      CAH    3 CAG  OAI  CAL
CONECT      OAI    2 C6   CAH
CONECT      CAL    3 CAH  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      CAV    4 CAW  NBN  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    3 CAW  CAY  CBC
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  NBD
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CAX  CBB  HBC
CONECT      NBD    3 CBA  CBE HNBD
CONECT      CBE    3 NBD  NBF  OBM
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    3 NBF  CBH  CBL
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    3 CBG  CBK  HBL
CONECT      OBM    1 CBE
CONECT      NBN    3 C4   CAV HNBN
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HNBD    1 NBD
CONECT     HNBF    1 NBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT     HNBN    1 NBN
END   
HET    AKI             67
HETNAM     AKI 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]e
HETNAM   2 AKI thyl}phenyl)-3-phenylurea
FORMUL      AKI    C33 H27 N5 O2

RESIDUE   AKJ     42
CONECT      C1     4 F1   F2   O1   H1
CONECT      O2     2 C3   C8
CONECT      C3     3 O2   C4   C2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   H4
CONECT      C8     4 O2   C11  C9   H5
CONECT      C10    4 C11  O3   H6   H7
CONECT      C11    4 C8   C10  H8   H9
CONECT      C14    4 C16  C13  C15  H10
CONECT      C16    4 C14  H11  H12  H13
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      O1     2 C1   C2
CONECT      C2     3 C3   C7   O1
CONECT      O3     2 C10  C9
CONECT      C9     4 C8   O3   H14  H15
CONECT      C12    3 C5   O4   C13
CONECT      O4     1 C12
CONECT      C13    4 C14  C12  H16  H17
CONECT      C15    4 C14  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C15
END   
HET    AKJ             42
HETNAM     AKJ 1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]
HETNAM   2 AKJ -3-methylbutan-1-one
FORMUL      AKJ    C16 H20 F2 O4

RESIDUE   AKK     11
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     3 CA   CC   HB1
CONECT      CC     3 CB   ND   HC1
CONECT      ND     3 CC  HND1 HND2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT     HND1    1 ND
CONECT      HB1    1 CB
CONECT      HC1    1 CC
CONECT     HND2    1 ND
END   
HET    AKK             11
HETNAM     AKK (1Z)-prop-1-en-1-amine
FORMUL      AKK    C3 H7 N1

RESIDUE   AKL     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG   HD2
CONECT      OD1    1 CG
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    AKL             18
HETSYN     AKL ASPARTIC ACID CHLOROMETHYL KETONE
HETNAM     AKL 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID
FORMUL      AKL    C5 H8 Cl1 N1 O3

RESIDUE   AKM     65
CONECT      O2P    2 P    H1
CONECT      P      4 O2P  O1P  OPP  O5'
CONECT      O1P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 OPP  O3P  O1   O4P
CONECT      O3P    1 P2
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C3M  N3   C4
CONECT      C3M    4 C3   H5   H6   H7
CONECT      N3     3 C3   H8   H9
CONECT      C4     4 C3   O4A  O4B  C5
CONECT      O4A    2 C4   H11
CONECT      O4B    2 C4   H12
CONECT      C5     4 C4   C6   O5   H13
CONECT      C6     4 C5   H14  H15  H16
CONECT      O5     2 C1   C5
CONECT      O4P    2 P2   H17
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H18  H19
CONECT      C4'    4 C5'  C3'  O4'  H20
CONECT      C3'    4 C4'  O3'  C2'  H21
CONECT      O3'    2 C3'  H22
CONECT      C2'    4 C3'  C1'  H23  H24
CONECT      C1'    4 C2'  O4'  N11  H25
CONECT      O4'    2 C4'  C1'
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H26
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H27  H28  H29
CONECT      C61    3 N11  C51  H30
xxCONECT      H1     1 O2P
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3M
CONECT      H6     1 C3M
CONECT      H7     1 C3M
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H11    1 O4A
CONECT      H12    1 O4B
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
xxCONECT      H17    1 O4P
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 C4'
CONECT      H21    1 C3'
CONECT      H22    1 O3'
CONECT      H23    1 C2'
CONECT      H24    1 C2'
CONECT      H25    1 C1'
CONECT      H26    1 N31
CONECT      H27    1 C5A
CONECT      H28    1 C5A
CONECT      H29    1 C5A
CONECT      H30    1 C61
END   
HET    AKM             65
HETSYN     AKM dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (
HETSYN   2 AKM hydrated at C4)
HETNAM     AKM [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan
HETNAM   2 AKM -2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)p
HETNAM   3 AKM yrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-
HETNAM   4 AKM phosphoryl] hydrogen phosphate
FORMUL      AKM    C17 H29 N3 O14 P2

RESIDUE   AKN     83
CONECT      C1     4 C3   O2   O8   H1
CONECT      C3     4 C1   C4   O32  H2
CONECT      C4     4 C3   C5   O33  H3
CONECT      C5     4 C4   C7   O6   H4
CONECT      C7     4 C5   C9   O8   H5
CONECT      C9     4 C7   N10  H6   H7
CONECT      O6     2 C5   H8
CONECT      O2     2 C1   C16
CONECT      O8     2 C1   C7
CONECT      N10    3 C9   H9   H10
CONECT      C11    4 N12  C13  C19  H12
CONECT      N12    3 C11  C35  H13
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  N15  C16  H16
CONECT      N15    3 C14  H17  H18
CONECT      C16    4 O2   C14  C17  H20
CONECT      C17    4 C16  O18  C19  H21
CONECT      O18    2 C17  H22
CONECT      C19    4 C11  C17  O20  H23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  O29  H24
CONECT      C22    4 C21  O23  C24  H25
CONECT      O23    2 C22  H26
CONECT      C24    4 C22  N25  C26  H27
CONECT      N25    3 C24  H28  H29
CONECT      C26    4 C24  O27  C28  H31
CONECT      O27    2 C26  H32
CONECT      C28    4 C26  O29  C30  H33
CONECT      O29    2 C21  C28
CONECT      C30    4 C28  O31  H34  H35
CONECT      O31    2 C30  H36
CONECT      O32    2 C3   H37
CONECT      O33    2 C4   H38
CONECT      N37    3 C39  H39  H40
CONECT      C35    3 N12  O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  C38  O40  H42
CONECT      C38    4 C37  C39  H43  H44
CONECT      C39    4 N37  C38  H45  H46
CONECT      O40    2 C37  H47
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 O6
CONECT      H9     1 N10
CONECT      H10    1 N10
CONECT      H12    1 C11
CONECT      H13    1 N12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 N15
CONECT      H18    1 N15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 O18
CONECT      H23    1 C19
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 O23
CONECT      H27    1 C24
CONECT      H28    1 N25
CONECT      H29    1 N25
CONECT      H31    1 C26
CONECT      H32    1 O27
CONECT      H33    1 C28
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 O31
CONECT      H37    1 O32
CONECT      H38    1 O33
CONECT      H39    1 N37
CONECT      H40    1 N37
CONECT      H42    1 C37
CONECT      H43    1 C38
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 O40
END   
HET    AKN             83
HETSYN     AKN AMIKACIN
HETNAM     AKN (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminome
HETNAM   2 AKN thyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S
HETNAM   3 AKN ,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxida
HETNAM   4 AKN nyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxi
HETNAM   5 AKN danyl-butanamide
FORMUL      AKN    C22 H43 N5 O13

RESIDUE   AKO     54
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H4   H5   H6
CONECT      C7     4 C5   C13  N1   H7
CONECT      C8     4 C9   N1   H8   H9
CONECT      C9     4 C6   C8   H10  H11
CONECT      C10    4 O1   H12  H13  H14
CONECT      C12    3 N1   O3   H15
CONECT      C13    4 C14  C7   H16  H17
CONECT      N1     3 C7   C8   C12
CONECT      N2     3 C16  C17  H18
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H19
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 N2   C15  H20
CONECT      C17    3 N2   C18  C19
CONECT      C18    3 C15  C17  C22
CONECT      C19    3 C17  C20  H21
CONECT      C2     3 C3   C1   O1
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C18  C21  H23
CONECT      C23    4 C20  H24  H25  H26
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N2
CONECT      H19    1 C1
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
END   
HET    AKO             54
HETNAM     AKO (1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-
HETNAM   2 AKO 3,4-dihydroisoquinoline-2(1H)-carbaldehyde
FORMUL      AKO    C23 H26 N2 O3

RESIDUE   AKP    122
CONECT      C1     4 C2   C3   N7   H1
CONECT      C2     4 C1   O1   C11  O15
CONECT      O1     2 C2   HO1
CONECT      C3     4 C1   C4  H31A  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   H51  H52
CONECT      N1     3 C6   C11  HN1
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     3 C6   O2   O3
CONECT      O2     1 C7
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C10  C39
CONECT      O3     2 C7   HO3
CONECT      C10    3 C9   C38  H10
CONECT      C11    3 C2   N1   O5
CONECT      O5     1 C11
CONECT      C12    3 N3   C37  H12
CONECT      N3     2 C12  C13
CONECT      C13    3 N3   C14  H13
CONECT      C14    3 C13  C15  N2
CONECT      C15    3 C14  O9   N4
CONECT      O9     1 C15
CONECT      N4     3 C15  C16  HN4
CONECT      C16    4 N4   C17  C18  H16
CONECT      C17    3 C16  O12  N5
CONECT      O12    1 C17
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  C28  C29  H19
CONECT      N5     3 C17  C20  HN5
CONECT      C20    4 N5   C21  C22  H20
CONECT      C21    3 C20  O13  N6
CONECT      O13    1 C21
CONECT      C22    4 C20  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22  C30 H241 H242
CONECT      N6     3 C21  C25  HN6
CONECT      C25    4 N6   C26  C27  H25
CONECT      C26    3 C25  O14  N7
CONECT      O14    1 C26
CONECT      C27    4 C25  C31 H271 H272
CONECT      N7     3 C1   C26  HN7
CONECT      C28    4 C19 H281 H282 H283
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    4 C24 H301 H302 H303
CONECT      C31    4 C27  C32  C33  H31
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 C31  C35 H331 H332
CONECT      C34    4 C32  C36 H341 H342
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C34  C35 H361 H362
CONECT      C37    3 C12  N2   H37
CONECT      N2     2 C14  C37
CONECT      C39    3 C9   C41  H39
CONECT      C38    3 C10  C40  H38
CONECT      C40    3 C38  C41  O6
CONECT      C41    3 C39  C40  H41
CONECT      O6     2 C40  P1
CONECT      P1     4 O6   O8   O10  O7
CONECT      O8     1 P1
CONECT      O10    2 P1   H2
CONECT      O7     2 P1   HO7
CONECT      O15    2 C2   H15
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN6    1 N6
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN7    1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H41    1 C41
xxCONECT      H2     1 O10
xxCONECT      HO7    1 O7
CONECT      H15    1 O15
END   
HET    AKP            122
HETNAM     AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-
HETNAM   2 AKP CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHY
HETNAM   3 AKP DROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE
FORMUL      AKP    C41 H60 N7 O13 P1

RESIDUE   AKQ     43
CONECT      C10    4 N12  C07  C23  H1
CONECT      N12    3 C10  C14  H2
CONECT      C20    3 C18  N22  H3
CONECT      C24    3 C26  C23  H4
CONECT      C26    3 C24  C27  C39
CONECT      C01    4 C05  H5   H6   H7
CONECT      C05    4 C01  C07  N32  H8
CONECT      C07    4 C10  C05  H9   H10
CONECT      C14    3 N12  N15  N22
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C18  H11
CONECT      C18    3 C20  C16 CL19
CONECT     CL19    1 C18
CONECT      N22    2 C20  C14
CONECT      C23    3 C10  C24  C31
CONECT      C27    3 C26  C29  H12
CONECT      C29    3 C27  C31  H13
CONECT      C31    3 C23  C29  N32
CONECT      N32    3 C05  C31  C33
CONECT      C33    3 N32  C34  O38
CONECT      C34    4 C33  H14  H15  H16
CONECT      O38    1 C33
CONECT      C39    3 C26  N40  O43
CONECT      N40    3 C39  H17  H18
CONECT      O43    1 C39
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C16
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 N40
CONECT      H18    1 N40
END   
HET    AKQ             43
HETSYN     AKQ (2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl
HETSYN   2 AKQ -2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
HETNAM     AKQ (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-me
HETNAM   2 AKQ thyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
FORMUL      AKQ    C17 H18 Cl N5 O2

RESIDUE   AKR      9
CONECT      CA     3 CB   C    HA1
CONECT      CB     3 CA   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    AKR              9
HETNAM     AKR ACRYLIC ACID
FORMUL      AKR    C3 H4 O2

RESIDUE   AKS     35
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     3 C4   O1   N1
CONECT      C6     4 C1   H12  H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H12    1 C6
CONECT      O1     1 C5
CONECT      N1     3 C5   C7   H11
CONECT      C7     4 N1   C8   H13  H14
CONECT      C8     4 C7   C9   H15  H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    2 C10  C12
CONECT      C12    2 C11  H22
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 N1
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H22    1 C12
END   
HET    AKS             35
HETNAM     AKS N-(hex-5-yn-1-yl)hexanamide
FORMUL      AKS    C12 H21 N1 O1

RESIDUE   AKT     70
CONECT      O12    1 C12
CONECT      C12    3 O12  C15  C18
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C16    3 C15  C4   C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C16  O5   C17
CONECT      O5     1 C5
CONECT      C18    3 C12  C17  C11
CONECT      C17    3 C5   C18  C6
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C11    3 C18  C19  H11
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C9  H101 H102
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  C8   O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   O9   C13
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C8'  C7'
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    AKT             70
HETSYN     AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN
HETSYN   2 AKT -2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO
HETSYN   3 AKT -NAPHTHAC ENE-5,12-DIONE
HETNAM     AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT)
FORMUL      AKT    C28 H33 N1 O8

RESIDUE   AKU     51
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H4   H5   H6
CONECT      C7     4 C5   C13  N1   H7
CONECT      C8     4 C9   N1   H8   H9
CONECT      C9     4 C6   C8   H10  H11
CONECT      C10    4 O1   H12  H13  H14
CONECT      C12    3 N1   O3   H15
CONECT      C13    4 C14  C7   H16  H17
CONECT      N1     3 C7   C8   C12
CONECT      N2     3 C16  C17  H18
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H19
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 N2   C15  H20
CONECT      C17    3 N2   C18  C19
CONECT      C18    3 C15  C17  C22
CONECT      C19    3 C17  C20  H21
CONECT      C2     3 C3   C1   O1
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C18  C21  H24
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N2
CONECT      H19    1 C1
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
END   
HET    AKU             51
HETNAM     AKU (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihyd
HETNAM   2 AKU roisoquinoline-2(1H)-carbaldehyde
FORMUL      AKU    C22 H24 N2 O3

RESIDUE   AKV     52
CONECT      O20    1 C5
CONECT      C5     3 O20  C17  C16
CONECT      C17    3 C5   C6   C18
CONECT      C6     3 C17  O21  C20
CONECT      O21    2 C6   H21
CONECT      C16    3 C5   C4   C21
CONECT      C4     3 C16  O19  C3
CONECT      O19    2 C4   H19
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C21  H1
CONECT      C21    3 C16  C1   C12
CONECT      C12    3 C21  O18  C18
CONECT      O18    1 C12
CONECT      C18    3 C17  C12  C11
CONECT      C11    3 C18  C19  H11
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C14 H101 H102
CONECT      C14    3 C10  O16  O17
CONECT      O16    2 C14  C15
CONECT      C15    4 O16 H151 H152 H153
CONECT      O17    1 C14
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  O22  C8   H7
CONECT      O22    2 C7   H22
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O23  C13  H9
CONECT      O23    2 C9   H23
CONECT      C13    4 C9   C22 H131 H132
CONECT      C22    4 C13 H221 H222 H223
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H22    1 O22
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H23    1 O23
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AKV             52
HETSYN     AKV DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
HETNAM     AKV {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-
HETNAM   2 AKV 2-ANTHRYL}ACETATE
FORMUL      AKV    C22 H22 O8

RESIDUE   AKW     82
CONECT      S1     2 P3   C21
CONECT      P1     4 O1   O2   O3   S2
CONECT      O1     2 P1   H2
CONECT      O2     1 P1
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O5   O6
CONECT      O4     2 P2   H3
CONECT      O5     1 P2
CONECT      O6     2 P2   P3
CONECT      P3     4 S1   O6   O7   O8
CONECT      O7     1 P3
CONECT      O8     2 P3   H4
CONECT      S2     2 P1   C1
CONECT      C1     4 S2   C2   H5   H6
CONECT      C2     4 C1   O9   C3   H7
CONECT      O9     2 C2   C5
CONECT      C3     4 C2   O10  C4   H8
CONECT      O10    2 C3   H9
CONECT      C4     4 C3   O11  C5   H10
CONECT      O11    2 C4   H11
CONECT      C5     4 O9   C4   N1   H12
CONECT      N1     3 C5   C6   C9
CONECT      C6     3 N1   N2   H13
CONECT      N2     3 C6   C7   C8
CONECT      C7     4 N2   H14  H15  H16
CONECT      C8     3 N2   C9   C11
CONECT      C9     3 N1   C8   N3
CONECT      N3     3 C9   C10  H17
CONECT      C10    3 N3   N4   N5
CONECT      N4     3 C10  H18  H19
CONECT      N5     2 C10  C11
CONECT      C11    3 C8   N5   O12
CONECT      O12    1 C11
xxCONECT      H2     1 O1
xxCONECT      H3     1 O4
xxCONECT      H4     1 O8
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 O10
CONECT      H10    1 C4
CONECT      H11    1 O11
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 N3
CONECT      H18    1 N4
CONECT      H19    1 N4
CONECT      O13    2 C14  C20
CONECT      C12    4 C13  H22  O14  C20
CONECT      C13    4 C12  H24  C14  O15
CONECT      H1     1 C20
CONECT      H20    1 C14
CONECT      H22    1 C12
CONECT      H24    1 C13
CONECT      C14    4 O13  C13  H20  N6
CONECT      N6     3 C14  C15  C16
CONECT      N7     2 C16  C17
CONECT      C15    3 N6   C17  N9
CONECT      C16    3 N6   N7   H28
CONECT      C17    3 N7   C15  C18
CONECT      C18    3 C17  N8   O16
CONECT      N8     3 C18  C19  H21
CONECT      C19    3 N8   N9   N11
CONECT      N9     2 C15  C19
CONECT      N11    3 C19  H26  H27
CONECT      H28    1 C16
CONECT      H26    1 N11
CONECT      H27    1 N11
CONECT      O14    2 C12  H23
CONECT      O15    2 C13  H25
CONECT      H23    1 O14
CONECT      H25    1 O15
CONECT      O16    1 C18
CONECT      H21    1 N8
CONECT      C20    4 O13  C12  H1   C21
CONECT      C21    4 S1   C20  H29  H30
CONECT      H29    1 C21
CONECT      H30    1 C21
END   
HET    AKW             82
HETNAM     AKW [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxida
HETNAM   2 AKW nylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxola
HETNAM   3 AKW n-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-ox
HETNAM   4 AKW idanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2
HETNAM   5 AKW -yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-pho
HETNAM   6 AKW sphoryl]oxy-phosphinic acid
FORMUL      AKW    C21 H30 N10 O16 P3 S2 1+

RESIDUE   AKX     94
CONECT      O3     2 C25  H1
CONECT      C25    4 O3   C27  C26  C24
CONECT      C27    4 C25  C34  H2   H3
CONECT      C34    3 C27  C39  C35
CONECT      C39    3 C34  C38  H4
CONECT      C38    3 C39  C37  H5
CONECT      C37    3 C38  C36  H6
CONECT      C36    3 C37  C35  H7
CONECT      C35    3 C34  C36  H8
CONECT      C26    4 C25  C28  H9   H10
CONECT      C28    3 C26  C33  C29
CONECT      C33    3 C28  C32  H11
CONECT      C32    3 C33  C31  H12
CONECT      C31    3 C32  C30  H13
CONECT      C30    3 C31  C29  H14
CONECT      C29    3 C28  C30  H15
CONECT      C24    4 C25  C23  H16  H17
CONECT      C23    4 C24  C22  H18  H19
CONECT      C22    4 C23  C20  H20  H21
CONECT      C20    4 C22  C21  C17  H22
CONECT      C21    4 C20  H23  H24  H25
CONECT      C17    4 C20  C13  C16  H26
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H27  H28  H29
CONECT      C12    4 C13  C11  H30  H31
CONECT      C11    4 C12  C9   H32  H33
CONECT      C9     4 C11  C8   H34  H35
CONECT      C16    4 C17  C15  H36  H37
CONECT      C15    4 C16  C14  H38  H39
CONECT      C14    4 C13  C15  C8   H40
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H41
CONECT      C6     3 C7   C5   H42
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1   H43  H44
CONECT      C1     4 C10  O1   C2   H45
CONECT      O1     2 C1   H46
CONECT      C4     4 C5   C3   H47  H48
CONECT      C3     4 C4   O2   C2   H49
CONECT      O2     2 C3   H50
CONECT      C2     3 C1   C3   C40
CONECT      C40    3 C2   H51  H52
CONECT      H1     1 O3
CONECT      H2     1 C27
CONECT      H3     1 C27
CONECT      H4     1 C39
CONECT      H5     1 C38
CONECT      H6     1 C37
CONECT      H7     1 C36
CONECT      H8     1 C35
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C33
CONECT      H12    1 C32
CONECT      H13    1 C31
CONECT      H14    1 C30
CONECT      H15    1 C29
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C16
CONECT      H37    1 C16
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C14
CONECT      H41    1 C7
CONECT      H42    1 C6
CONECT      H43    1 C10
CONECT      H44    1 C10
CONECT      H45    1 C1
CONECT      H46    1 O1
CONECT      H47    1 C4
CONECT      H48    1 C4
CONECT      H49    1 C3
CONECT      H50    1 O2
CONECT      H51    1 C40
CONECT      H52    1 C40
END   
HET    AKX             94
HETSYN     AKX 2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vita
HETSYN   2 AKX min D3
HETNAM     AKX (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxi
HETNAM   2 AKX danyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,
HETNAM   3 AKX 7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyliden
HETNAM   4 AKX e-cyclohexane-1,3-diol
FORMUL      AKX    C39 H52 O3

RESIDUE   AKY    111
CONECT      O15    1 C42
CONECT      C42    3 O15  C40  C39
CONECT      C40    4 C42  C38 H401 H402
CONECT      C38    4 C40  C37 H381 H382
CONECT      C39    4 C42  C41  O14  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      O14    2 C39  C37
CONECT      C37    4 C38  O14  O13  H37
CONECT      O13    2 C37  C35
CONECT      C35    4 O13  C34  C33  H35
CONECT      C34    4 C35  C36  O11  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      O11    2 C34  C31
CONECT      C33    4 C35  O12  C32  H33
CONECT      O12    2 C33  H12
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 O11  C32  O18  H31
CONECT      O7     2 C7   C45
CONECT      C7     4 O7   C8   C20  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C13  C10
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C20    3 C7   C19  C6
CONECT      C19    3 C20  C10  C11
CONECT      C10    4 C9   C19  C43  H10
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C20  C17  O6
CONECT      O6     2 C6   HO6
CONECT      C12    3 C18  O3   C15
CONECT      O3     1 C12
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C15  C5   C4
CONECT      C5     3 C17  C16  O5
CONECT      O5     1 C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT      O18    2 C31  C48
CONECT      C45    4 O7   O19  C46  H45
CONECT      C43    3 C10  O16  O17
CONECT      O16    1 C43
CONECT      O17    2 C43  C44
CONECT      C44    4 O17 H441 H442 H443
CONECT      O19    2 C45  C49
CONECT      C47    4 N11  C46  C48  H47
CONECT      N11    3 C47  C52  C51
CONECT      C52    4 N11 H521 H522 H523
CONECT      C51    4 N11 H511 H512 H513
CONECT      C46    4 C45  C47 H461 H462
CONECT      C48    4 O18  C47  C49  H48
CONECT      C49    4 O19  C48  C50  H49
CONECT      C50    4 C49 H501 H502 H503
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO9    1 O9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H12    1 O12
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    AKY            111
HETSYN     AKY ACLACINOMYCIN Y
HETNAM     AKY METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[
HETNAM   2 AKY 2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5
HETNAM   3 AKY -OXOTETRAHYDRO-2H -PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOS
HETNAM   4 AKY YL}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4
HETNAM   5 AKY ,6,11-HEXAHYDROTETRACENE-1-C ARBOXYLATE
FORMUL      AKY    C42 H53 N1 O15

RESIDUE   AKZ     18
CONECT      C      4 O    CA   H1   OXT
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HO     1 O
CONECT      H1     1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    AKZ             18
HETNAM     AKZ (3S)-3-amino-4,4-dihydroxybutanoic acid
FORMUL      AKZ    C4 H9 N1 O4

RESIDUE    AL      1
END   
HET    AL               1
HETNAM     AL  ALUMINUM ION
FORMUL      AL     Al1 3+

RESIDUE   AL0     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   OD1  ND2
CONECT      OD1    2 NG   HD1
CONECT      ND2    2 NG   OE
CONECT      OE     1 ND2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    AL0             17
HETSYN     AL0 L-ALANOSINE
HETNAM     AL0 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE
FORMUL      AL0    C3 H7 N3 O4

RESIDUE   AL1     37
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5  H101 H102
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H18    1 C18
END   
HET    AL1             37
HETSYN     AL1 AL7182
HETNAM     AL1 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-
HETNAM   2 AL1 THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL1    C13 H14 N2 O5 S3

RESIDUE   AL2     38
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C10  HO5
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 O5   C9   C5   H10
CONECT      C11    3 C12  C16  N8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O6
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      O6     2 C14  C17
CONECT      C17    4 O6  H171 H172 H173
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL2             38
HETSYN     AL2 AL5424
HETNAM     AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2
HETNAM   2 AL2 -E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL2    C13 H14 N2 O6 S3

RESIDUE   AL3     34
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C10  HO5
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 O5   C9   C5   H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    3 C11  C13  S16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      S16    2 C12  C15
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
END   
HET    AL3             34
HETSYN     AL3 AL5300
HETNAM     AL3 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-
HETNAM   2 AL3 E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL3    C11 H12 N2 O5 S4

RESIDUE   AL4     41
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 O13 H141 H142 H143
CONECT      C16    4 N15  C17 H161 H162
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      N15    3 C10  C16  HNF
CONECT      O13    2 C12  C14
CONECT      C17    4 C16 H171 H172 H173
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL4             41
HETSYN     AL4 AL4623
HETNAM     AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIE
HETNAM   2 AL4 NO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL4    C11 H19 N3 O5 S3

RESIDUE   AL5     35
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C13 H161 H162 H163
CONECT      O2A    1 S1
CONECT      O1A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O2A  O1A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
END   
HET    AL5             35
HETSYN     AL5 AL5917
HETNAM     AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZY
HETNAM   2 AL5 LAMIDE)
FORMUL      AL5    C12 H14 N2 O4 S3

RESIDUE   AL6     35
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C15  C17
CONECT      C9     3 C10  N8   H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 C12  C16  N8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O5   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      C17    4 O5  H171 H172 H173
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL6             35
HETSYN     AL6 AL6528
HETNAM     AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SU
HETNAM   2 AL6 LFINAMIDE-1,1-DIOXIDE
FORMUL      AL6    C13 H12 N2 O5 S3

RESIDUE   AL7     42
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C16    4 N15 H161 H162 H163
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N15    3 C10  C16  HNF
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT      H18    1 C18
END   
HET    AL7             42
HETSYN     AL7 AL7099A
HETNAM     AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH
HETNAM   2 AL7 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL7    C14 H17 N3 O5 S3

RESIDUE   AL8     42
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C16    4 N15 H161 H162 H163
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N15    3 C10  C16  HNF
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT      H18    1 C18
END   
HET    AL8             42
HETSYN     AL8 AL7089A
HETNAM     AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH
HETNAM   2 AL8 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL8    C14 H17 N3 O5 S3

RESIDUE   AL9     36
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2A    1 S1
CONECT      O1A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O2A  O1A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      O16    2 C13  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL9             36
HETSYN     AL9 AL5927
HETNAM     AL9 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE
FORMUL      AL9    C12 H14 N2 O5 S3

RESIDUE   ALA     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALA             13
HETNAM     ALA ALANINE
FORMUL      ALA    C3 H7 N1 O2

RESIDUE   ALB    126
CONECT      C1     3 C19  N3   O1
CONECT      C2     3 C7   N1   O2
CONECT      C3     3 C18  N4   O3
CONECT      C4     3 C8   N2   O4
CONECT      C5     3 C20  N5   O5
CONECT      C6     4 C9   C21  N1   H6
CONECT      C7     4 C2   C10  N2   H7
CONECT      C8     4 C4   C11  N12  H8
CONECT      C9     4 C6   C12  H92  H91
CONECT      C10    4 C7   C13 H102 H101
CONECT      C11    4 C8   C14 H112 H111
CONECT      C12    4 C9   C15 H122 H121
CONECT      C13    4 C10  C16 H132 H131
CONECT      C14    4 C11  C17 H142 H141
CONECT      C15    4 C12  N3  H152 H151
CONECT      C16    4 C13  N4  H162 H161
CONECT      C17    4 C14  N5  H172 H171
CONECT      C18    4 C3  H183 H182 H181
CONECT      C19    4 C1  H193 H192 H191
CONECT      C20    4 C5  H203 H202 H201
CONECT      C21    3 C6   N6   O9
CONECT      C22    4 C23  C24  N6   H22
CONECT      C23    4 C22  O10 H232 H231
CONECT      C24    3 C22  N7   O11
CONECT      C25    4 C26  C27  N7   H25
CONECT      C26    3 C25  O12  O13
CONECT      C27    4 C25  C31  O14  H27
CONECT      C28    4 C29  C31  O18  H28
CONECT      C29    4 C28  C30  O17  H29
CONECT      C30    4 C29  S    N9   H30
CONECT      C31    4 C27  C28  S    H31
CONECT      C32    3 N8   N9   O15
CONECT      C33    3 C35  N9   H33
CONECT      C34    3 C35  N8   N11
CONECT      C35    3 C33  C34  H35
CONECT      C36    4 N8  H363 H362 H361
CONECT      C37    3 N10  N11  O16
CONECT      S      2 C30  C31
CONECT      N1     3 C2   C6   H1
CONECT      N2     3 C4   C7   H2
CONECT      N3     3 C1   C15  O6
CONECT      N4     3 C3   C16  O7
CONECT      N5     3 C5   C17  O8
CONECT      N6     3 C21  C22  H6N
CONECT      N7     3 C24  C25 H7N1
CONECT      N8     3 C32  C34  C36
CONECT      N9     3 C30  C32  C33
CONECT      N10    3 C37 H1N3 H1N2
CONECT      N11    2 C34  C37
CONECT      N12    3 C8  H1N4 H1N5
CONECT      O1     2 C1   FE
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     2 C5   FE
CONECT      O6     2 FE   N3
CONECT      O7     2 FE   N4
CONECT      O8     2 FE   N5
CONECT      O9     1 C21
CONECT      O10    2 C23  H10
CONECT      O11    1 C24
CONECT      O12    2 C26  H12
CONECT      O13    1 C26
CONECT      O14    2 C27  H14
CONECT      O15    1 C32
CONECT      O16    1 C37
CONECT      O17    2 C29  H17
CONECT      O18    2 C28  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H22    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H6N    1 N6
CONECT     H7N1    1 N7
CONECT     H1N3    1 N10
CONECT     H1N2    1 N10
CONECT     H1N4    1 N12
CONECT     H1N5    1 N12
CONECT      H10    1 O10
CONECT      H12    1 O12
CONECT      H14    1 O14
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    ALB            126
HETNAM     ALB DELTA-2-ALBOMYCIN A1
FORMUL      ALB    C37 H57 Fe1 N12 O18 S1

RESIDUE   ALC     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE2  CE1  HZ3  HZ2
CONECT      CE1    4 CZ   CD1 HE13 HE12
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ3    1 CZ
CONECT      HZ2    1 CZ
CONECT     HE13    1 CE1
CONECT     HE12    1 CE1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ALC             29
HETNAM     ALC 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID
FORMUL      ALC    C9 H17 N1 O2

RESIDUE   ALD     77
CONECT      C9     3 O31  O8   N10
CONECT      O31    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C3   H71  H72
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      N10    3 C9   C11  HNA
CONECT      C11    4 N10  C12  C30  H11
CONECT      C12    3 C11  O32  N13
CONECT      O32    1 C12
CONECT      C30    4 C11  C31 H301 H302
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      N13    3 C12  C14  HND
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    3 C14  O34  N16
CONECT      O34    1 C15
CONECT      C24    4 C14  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      N16    3 C15  C17  HNG
CONECT      C17    4 N16  C22  C18  H17
CONECT      C22    4 C17  O33 H221 H222
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      O33    2 C22  HOX
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HNA    1 N10
CONECT      H11    1 C11
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HND    1 N13
CONECT      H14    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HNG    1 N16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HOX    1 O33
END   
HET    ALD             77
HETNAM     ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-me
HETNAM   2 ALD thylpentan-2-yl]-L-leucinamide
FORMUL      ALD    C26 H43 N3 O5

RESIDUE   ALE     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C3   H1
CONECT      O2     2 C4   HA
CONECT      O3     2 C7   H3
CONECT      C9     4 N1  H91C H92C H93C
CONECT      N1     3 C9   C8   HB
CONECT      C8     4 N1   C7  H81C H82C
CONECT      C7     4 C1   O3   C8   H7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT      HA     1 O2
CONECT      H3     1 O3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      HB     1 N1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
END   
HET    ALE             26
HETSYN     ALE ADRENALINE
HETNAM     ALE L-EPINEPHRINE
FORMUL      ALE    C9 H13 N1 O3

RESIDUE   ALF      5
CONECT      AL     4 F1   F2   F3   F4
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
CONECT      F4     1 AL
END   
HET    ALF              5
HETNAM     ALF TETRAFLUOROALUMINATE ION
FORMUL      ALF    Al1 F4 1-

RESIDUE   ALG     21
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     4 CB   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ALG             21
HETNAM     ALG 4-carbamimidamidobutanoic acid
FORMUL      ALG    C5 H11 N3 O2

RESIDUE   ALH     37
CONECT      OAO    2 CAN  HAO
CONECT      CAN    3 OAO  CAU  CAF
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAM  HAT
CONECT      CAM    3 CAT  CAE  CAL
CONECT      CAE    3 CAM  CAF  HAE
CONECT      CAF    3 CAN  CAE  HAF
CONECT      CAL    3 CAM  NAS  CAK
CONECT      NAS    3 CAL  CAR  HAS
CONECT      CAR    3 NAS  NAQ  CAJ
CONECT      NAQ    2 CAR  CAP
CONECT      CAJ    3 CAR  NAI  CAK
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAI  CAP  HAH
CONECT      CAP    3 NAQ  CAH  HAP
CONECT      CAK    3 CAL  CAJ  CAG
CONECT      CAG    4 CAK  CAD HAG1 HAG2
CONECT      CAD    4 CAG  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC HAB1 HAB2 HAB3
CONECT      HAO    1 OAO
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAS    1 NAS
CONECT      HAH    1 CAH
CONECT      HAP    1 CAP
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    ALH             37
HETSYN     ALH ALOISINE A
HETNAM     ALH 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE
FORMUL      ALH    C16 H17 N3 O1

RESIDUE   ALI     26
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   HA
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 N2   N7   O7
CONECT      C8     3 N7  H8C1 H8C2
CONECT      N2     2 C2   C7
CONECT      N7     2 C7   C8
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   H4
CONECT      O6     2 C6   H6
CONECT      O7     2 C1   C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      HB     1 O3
CONECT      H4     1 O4
CONECT      H6     1 O6
END   
HET    ALI             26
HETSYN     ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6
HETSYN   2 ALI A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
HETNAM     ALI METHYL N-ACETYL ALLOSAMINE
FORMUL      ALI    C8 H12 N2 O4

RESIDUE   ALJ     37
CONECT      O      1 C
CONECT      C      3 O    NP   CA
CONECT      NP     3 C    CDP  CAP
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      CGP    4 CDP  CBP HGP1 HGP2
CONECT      CBP    4 CGP  CAP HBP1 HBP2
CONECT      CAP    4 NP   CBP  CP   HAP
CONECT      CP     3 CAP  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   NE  HDC1 HDC2
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT      HAP    1 CAP
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    ALJ             37
HETSYN     ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZI
HETSYN   2 ALJ N-3-YL]PROPYL}GUANIDINE
HETNAM     ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR
FORMUL      ALJ    C11 H19 N5 O2

RESIDUE   ALK     17
CONECT      O3     2 C5   P1
CONECT      C5     4 O3   H1   H2   H3
CONECT      C3     4 C2   H4   H5   H6
CONECT      C2     4 C3   O5   P1   H7
CONECT      O5     2 C2   H8
CONECT      O1     2 P1   H9
CONECT      O2     1 P1
CONECT      P1     4 O3   C2   O1   O2
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 O5
xxCONECT      H9     1 O1
END   
HET    ALK             17
HETNAM     ALK methoxy-[(1~{R})-1-oxidanylethyl]phosphinic acid
FORMUL      ALK    C3 H9 O4 P1

RESIDUE   ALL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ALL             24
HETSYN     ALL beta-D-allose; D-allose; allose; D-ALLOPYRANOSE
HETNAM     ALL beta-D-allopyranose
FORMUL      ALL    C6 H12 O6

RESIDUE   ALM     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ALM             15
HETSYN     ALM 3-AMINO-BUTAN-2-ONE
HETNAM     ALM 1-METHYL-ALANINAL
FORMUL      ALM    C4 H9 N1 O1

RESIDUE   ALN     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  HB2  HB3
CONECT      CG1    3 CB   CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CD2    3 CG1  CE2  CG2
CONECT      CE2    3 CD2  CZ1  CZ2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CG2    3 CD2  CD3  HG2
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE2  CE3  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HG2    1 CG2
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    ALN             29
HETNAM     ALN NAPHTHALEN-2-YL-3-ALANINE
FORMUL      ALN    C13 H13 N1 O2

RESIDUE   ALO     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    ALO             17
HETNAM     ALO ALLO-THREONINE
FORMUL      ALO    C4 H9 N1 O3

RESIDUE   ALP     31
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22 H211 H212
CONECT      O22    2 C21  H22
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO8
CONECT      N7     3 C3   C6   HN7
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO8    1 O82
CONECT      HN7    1 N7
END   
HET    ALP             31
HETNAM     ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE
HETNAM   2 ALP -4-CARBOXYLIC ACID
FORMUL      ALP    C9 H15 N1 O5 S1

RESIDUE   ALQ     14
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      CA     4 CM   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALQ             14
HETNAM     ALQ 2-METHYL-PROPIONIC ACID
FORMUL      ALQ    C4 H8 O2

RESIDUE   ALR     28
CONECT      C1     3 C4   C8   C16
CONECT      C2     3 C3   C8   C12
CONECT      C3     3 C2   O5   N22
CONECT      C4     3 C1   O6   N22
CONECT      O5     1 C3
CONECT      O6     1 C4
CONECT      C7     4 N22  C23  H71  H72
CONECT      C8     3 C1   C2   C9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C2   C11  H12
CONECT      C16    3 C1   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C9   C17  H18
CONECT      N22    3 C3   C4   C7
CONECT      C23    3 C7   O24  O27
CONECT      O24    1 C23
CONECT      O27    2 C23  HO2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO2    1 O27
END   
HET    ALR             28
HETNAM     ALR ALRESTATIN
FORMUL      ALR    C14 H9 N1 O4

RESIDUE   ALS     19
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H2   H
CONECT      CB     4 CA   OG   OS1  HB
CONECT      OG     2 CB   HG
CONECT      OS1    2 CB   S
CONECT      S      4 OS1  OS2  OS3  OS4
CONECT      OS2    1 S
CONECT      OS3    1 S
CONECT      OS4    2 S   HOS4
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HB     1 CB
CONECT      HG     1 OG
CONECT      HXT    1 OXT
CONECT     HOS4    1 OS4
END   
HET    ALS             19
HETNAM     ALS (3S)-3-(sulfooxy)-L-serine
FORMUL      ALS    C3 H7 N1 O7 S1

RESIDUE   ALT     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   S    OXT
CONECT      S      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALT             13
HETNAM     ALT THIOALANINE
FORMUL      ALT    C3 H7 N1 O1 S1

RESIDUE   ALU     15
CONECT      O3     2 C5   P1
CONECT      C5     4 O3  H5C1 H5C2 H5C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C2     3 C3   O5   P1
CONECT      O5     1 C2
CONECT      O2     1 P1
CONECT      O1     2 P1   H1
CONECT      P1     4 O3   C2   O2   O1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
xxCONECT      H1     1 O1
END   
HET    ALU             15
HETNAM     ALU METHYL HYDROGEN (S)-ACETYLPHOSPHONATE
FORMUL      ALU    C3 H7 O4 P1

RESIDUE   ALV     15
CONECT      C      4 O    CA   OXT  H1
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H1     1 C
END   
HET    ALV             15
HETNAM     ALV (2S)-2-aminopropane-1,1-diol
FORMUL      ALV    C3 H9 N1 O2

RESIDUE   ALW     34
CONECT      S1     3 C11  C3   O2
CONECT      C11    4 S1   CX5 H111 H112
CONECT      CX5    4 C11  C   H3'1 H3'2
CONECT      C      4 CX5  HC1  HC2  HC3
CONECT      N      2 C7   C7A
CONECT      C7     3 N    N1   N2
CONECT      N1     3 C7   C3A  H1
CONECT      C3A    3 N1   C7A  C1
CONECT      C7A    3 N    C3A  C4
CONECT      C1     3 C3A  C2   H2
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C7A  C3   H4
CONECT      N2     3 C7   C5   HA
CONECT      C5     3 N2   O    O1
CONECT      O      2 C5   C6
CONECT      C6     4 O   H6C1 H6C2 H6C3
CONECT      O1     1 C5
CONECT      O2     1 S1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H3'1    1 CX5
CONECT     H3'2    1 CX5
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      HB     1 C2
CONECT      H4     1 C4
CONECT      HA     1 N2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    ALW             34
HETSYN     ALW ALBENDAZOLE SULPHOXIDE
HETNAM     ALW METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE
FORMUL      ALW    C12 H15 N3 O3 S1

RESIDUE   ALX     29
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   PAM
CONECT      C2     4 C1   O2   C3   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      OAN    2 PAM  H8
CONECT      PAM    4 O2   OAN  OAO  OAP
CONECT      OAO    1 PAM
CONECT      OAP    2 PAM  H9
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H8     1 OAN
xxCONECT      H9     1 OAP
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ALX             29
HETSYN     ALX 2-O-phosphono-alpha-D-glucose; 2-O-phosphono-D-glucose;
HETSYN   2 ALX  2-O-phosphono-glucose
HETNAM     ALX 2-O-phosphono-alpha-D-glucopyranose
FORMUL      ALX    C6 H13 O9 P1

RESIDUE   ALY     29
CONECT      OH     1 CH
CONECT      CH     3 OH   CH3  NZ
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      NZ     3 CH   CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    ALY             29
HETNAM     ALY N(6)-ACETYLLYSINE
FORMUL      ALY    C8 H16 N2 O3

RESIDUE   ALZ     50
CONECT      C14    3 O14  O15  N8
CONECT      O14    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N8     3 C14  C9   C12
CONECT      C9     4 N8   C8   C10  H9
CONECT      C8     3 C9   O8   N7
CONECT      O8     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N8   C11 H121 H122
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 C8   N6   HN7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
END   
HET    ALZ             50
HETNAM     ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-
HETNAM   2 ALZ CARBOXYLIC ACID BENZYL ESTER
FORMUL      ALZ    C17 H26 N4 O3

RESIDUE    AM      1
END   
HET    AM               1
HETNAM     AM  AMERICIUM ION
FORMUL      AM     Am1 3+

RESIDUE   AM0     58
CONECT      N3     2 C7   C10
CONECT      C7     3 N3   N4   H7
CONECT      N4     2 C7   C8
CONECT      C8     3 N4   N5   N7
CONECT      N5     2 C8   C10
CONECT      C10    3 N3   N5   N2
CONECT      N2     3 C10  C13  HN2
CONECT      C11    3 C13  C17  H11
CONECT      C13    3 N2   C11  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  O1
CONECT      C17    3 C11  C16  O2
CONECT      O1     2 C16  C9
CONECT      O2     2 C17  C18
CONECT      C9     4 O1   H9   H9A  H9B
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N6
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N6     2 C3   C12
CONECT      C12    3 N6   N7   N1
CONECT      N7     3 C8   C4   C12
CONECT      N1     3 C12  C24  HN1
CONECT      O3     2 C15  C19
CONECT      C18    4 O2   H18 H18A H18B
CONECT      C19    4 O3   H19 H19A H19B
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 N1   C23  C25
CONECT      C25    3 C20  C24  H25
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    AM0             58
HETNAM     AM0 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-tri
HETNAM   2 AM0 azin-2-yl}-1H-benzimidazol-2-amine
FORMUL      AM0    C25 H23 N7 O3

RESIDUE   AM1     25
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   N1   C4
CONECT      N1     2 C2   O3
CONECT      O3     2 N1   C3
CONECT      C3     3 O3   C4   C8
CONECT      C4     3 C2   C3   C5
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   N2   C7   H4
CONECT      N2     3 C6   H5   H6
CONECT      C7     3 C6   O4   O5
CONECT      O4     1 C7
CONECT      O5     2 C7   H7
CONECT      C8     4 C3   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 O5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    AM1             25
HETSYN     AM1 ACPA
HETNAM     AM1 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONI
HETNAM   2 AM1 C ACID
FORMUL      AM1    C8 H10 N2 O5

RESIDUE   AM2     78
CONECT      CA1    4 CA2  OA4  OA1  HA1
CONECT      CA2    4 CA1  CA3  NA2  HA2
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5  OA5  HA4
CONECT      CA5    4 CA4  CA6  OA4  HA5
CONECT      CA6    4 CA5  CA7  OA6  HA6
CONECT      CA7    4 CA6  CA8  NA7  HA7
CONECT      CA8    4 CA7  OA5  OA8  HA8
CONECT      CA9    4 NA7 HA91 HA92 HA93
CONECT      OA4    2 CA1  CA5
CONECT      OA5    2 CA4  CA8
CONECT      NA2    3 CA2 HA21 HA22
CONECT      NA7    3 CA7  CA9  H2
CONECT      OA6    2 CA6  H1
CONECT      OA8    2 CA8  CB1
CONECT      OA1    2 CA1  CC1
CONECT      CB1    4 OA8  CB2  OB1  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  NB4  HB4
CONECT      CB5    4 CB4  CB6  OB1  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB1    2 CB1  CB5
CONECT      NB4    3 CB4 HB41 HB42
CONECT      OB2    2 CB2  H5
CONECT      OB3    2 CB3  H6
CONECT      OB6    2 CB6  HB6
CONECT      CC1    4 OA1  CC2  CC6  HC1
CONECT      CC2    4 CC1  CC3  OC2  HC2
CONECT      CC3    4 CC2  CC4  OC3  HC3
CONECT      CC4    4 CC3  CC5  NC4  HC4
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 CC1  CC5  NC6  HC6
CONECT      NC4    3 CC4 HC41 HC42
CONECT      NC6    3 CC6 HC61 HC62
CONECT      OC2    2 CC2  H3
CONECT      OC3    2 CC3  H4
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HA8    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HA93    1 CA9
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H2     1 NA7
CONECT      H1     1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB41    1 NB4
CONECT     HB42    1 NB4
CONECT      H5     1 OB2
CONECT      H6     1 OB3
CONECT      HB6    1 OB6
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT      HC6    1 CC6
CONECT     HC41    1 NC4
CONECT     HC42    1 NC4
CONECT     HC61    1 NC6
CONECT     HC62    1 NC6
CONECT      H3     1 OC2
CONECT      H4     1 OC3
END   
HET    AM2             78
HETSYN     AM2 NEBRAMYCIN II; 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEO
HETSYN   2 AM2 XY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALP
HETSYN   3 AM2 HA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,
HETSYN   4 AM2 2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
HETNAM     AM2 APRAMYCIN
FORMUL      AM2    C21 H41 N5 O11

RESIDUE   AM3     50
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C5   C3   HA
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   C7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C2   O1   N1  H155
CONECT      O1     2 C1  H154
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 O6   N1   N2
CONECT      N2     2 C7   C8
CONECT      C8     4 N2   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H154    1 O1
CONECT     H155    1 C1
END   
HET    AM3             50
HETNAM     AM3 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazol
HETNAM   2 AM3 o[3,4-a]pyridine-5,6,7,8-tetrol
FORMUL      AM3    C15 H28 N2 O5

RESIDUE   AM4     23
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  C5
CONECT      C11    3 C4   N13  N12
CONECT      N13    2 C11  H13
CONECT      N12    3 C11 H121 H122
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   S7
CONECT      S7     4 C1   C10  O9   O8
CONECT      C10    4 S7  H101 H102 H103
CONECT      O9     1 S7
CONECT      O8     1 S7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H13    1 N13
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AM4             23
HETNAM     AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
FORMUL      AM4    C8 H10 N2 O2 S1

RESIDUE   AM5     73
CONECT      C7     3 C9   C21  H7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  N3   O1
CONECT      N3     3 C11  C14  HN3
CONECT      C14    3 N3   C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C20
CONECT      C16    3 C14  C17  H16
CONECT      C20    4 C17  F1   F3   F2
CONECT      F1     1 C20
CONECT      F3     1 C20
CONECT      F2     1 C20
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C21  C8
CONECT      C21    3 C7   C13  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N1     2 C23  C26
CONECT      C23    3 N1   C24  H23
CONECT      C24    3 C23  C25  N6
CONECT      C25    3 C24  N4   H25
CONECT      N4     2 C25  C26
CONECT      C26    3 N1   N4   N7
CONECT      N6     3 C24  C8   HN6
CONECT      C8     3 C13  N6   O2
CONECT      O2     1 C8
CONECT      N7     3 C26  C5   HN7
CONECT      C27    3 C28  C31  H27
CONECT      C28    3 C27  C29  N5
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C5   H30
CONECT      C5     3 N7   C30  C31
CONECT      C31    3 C27  C5   H31
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C28  C4   C6
CONECT      C6     4 C1   N5   H6   H6A
CONECT      C2     4 N2   H2   H2A  H2B
CONECT      O1     1 C11
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    AM5             73
HETNAM     AM5 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]ami
HETNAM   2 AM5 no}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benz
HETNAM   3 AM5 ene-1,3-dicarboxamide
FORMUL      AM5    C31 H30 F3 N7 O2

RESIDUE   AM6     76
CONECT      C9     3 C10  C21  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N3   C12
CONECT      N3     3 C11  C7   HN3
CONECT      C7     3 N3   C14  O1
CONECT      C14    3 C7   C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C20
CONECT      C16    3 C14  C17  C27
CONECT      C20    4 C17  F1   F3   F2
CONECT      F1     1 C20
CONECT      F3     1 C20
CONECT      F2     1 C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C21  C8
CONECT      C21    3 C9   C13  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N1     2 C23  C26
CONECT      C23    3 N1   C24  H23
CONECT      C24    3 C23  C25  N6
CONECT      C25    3 C24  N4   H25
CONECT      N4     2 C25  C26
CONECT      C26    3 N1   N4   N7
CONECT      N6     3 C24  C8   HN6
CONECT      C8     3 C13  N6   O2
CONECT      O2     1 C8
CONECT      N7     3 C26  C5   HN7
CONECT      O1     1 C7
CONECT      C27    4 C16  H27 H27A H27B
CONECT      C28    3 C29  C32  H28
CONECT      C29    3 C28  C30  N5
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C5   H31
CONECT      C5     3 N7   C31  C32
CONECT      C32    3 C28  C5   H32
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C29  C4   C6
CONECT      C6     4 C1   N5   H6   H6A
CONECT      C2     4 N2   H2   H2A  H2B
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    AM6             76
HETNAM     AM6 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)
HETNAM   2 AM6 phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(triflu
HETNAM   3 AM6 oromethyl)benzamide
FORMUL      AM6    C32 H32 F3 N7 O2

RESIDUE   AM7     80
CONECT      N1     3 C4   C1   C33
CONECT      N3     2 C13  C14
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 C6   C10  C30
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 N3   N2   C30
CONECT      C15    3 C20  O4   C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C22  C26  C29
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 O3   C25  C23
CONECT      C26    3 C21  C25  N4
CONECT      C28    3 C27  C29  H28
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   O1   H21 H22A
CONECT      O1     2 C2   C3
CONECT      C3     4 C4   O1   H31  H32
CONECT      C33    4 N1   C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  O3  H311 H312
CONECT      O3     2 C24  C31
CONECT      C25    3 C24  C26  H25
CONECT      C23    3 C22  C24  O2
CONECT      O2     2 C23  C35
CONECT      C35    4 O2  H351 H352 H353
CONECT      N4     2 C26  C27
CONECT      C27    3 C28  N4   H27
CONECT      C29    3 C21  C28  O4
CONECT      O4     2 C15  C29
CONECT      C16    3 C15  C17  F1
CONECT      F1     1 C16
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  C11
CONECT      C11    3 C18  C12  C14
CONECT      C12    3 C11  O5   N2
CONECT      O5     1 C12
CONECT      N2     3 C13  C12  C34
CONECT      C34    4 N2  H341 H342 H343
CONECT      C14    3 N3   C11  H14
CONECT      C30    4 C5   C13 H301 H302
CONECT      C9     3 C8   C10  H9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H25    1 C25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H27    1 C27
CONECT      H19    1 C19
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H14    1 C14
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H9     1 C9
END   
HET    AM7             80
HETNAM     AM7 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylp
HETNAM   2 AM7 ropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H
HETNAM   3 AM7 )-one
FORMUL      AM7    C35 H35 F1 N4 O5

RESIDUE   AM8     53
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    3 CAA  CAD  CAF
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAE    4 CAD HAE1 HAE2 HAE3
CONECT      CAF    3 CAC  CAG  NAH
CONECT      CAG    4 CAF HAG1 HAG2 HAG3
CONECT      NAH    3 CAF  CAI HNAH
CONECT      CAI    3 CAD  NAH  CAJ
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    3 CAJ  CAL  CAN
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAT  HAM
CONECT      CAN    3 CAK  OAO  NAP
CONECT      OAO    1 CAN
CONECT      NAP    2 CAN  CAQ
CONECT      CAQ    3 CAL  NAP  CAR
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAM  CAS  SAU
CONECT      SAU    4 CAT  OAV  OAW  NAX
CONECT      OAV    1 SAU
CONECT      OAW    1 SAU
CONECT      NAX    3 SAU  CBE  CAY
CONECT      CBE    4 NAX HBE1 HBE2 HBE3
CONECT      CAY    3 NAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ CLBM  CBB
CONECT     CLBM    1 CBA
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAY  CBC  HBD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HNAH    1 NAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
END   
HET    AM8             53
HETNAM     AM8 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1
HETNAM   2 AM8 H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
FORMUL      AM8    C23 H22 Cl1 N3 O3 S1

RESIDUE   AM9     70
CONECT      C1     3 N1   N2   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   N4
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C1   C4
CONECT      N3     3 C1   C5   HN3
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N4     3 C2   C11  C13
CONECT      C11    3 N4   N5   N6
CONECT      N5     3 C11  C12  C19
CONECT      C12    3 C3   N5   O1
CONECT      C13    3 N4   C14  C15
CONECT      C14    3 C13  N6   C18
CONECT      N6     2 C11  C14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      O1     1 C12
CONECT      C19    3 N5   C20  C24
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C20  H26 H26A H26B
CONECT      N7     3 C8   C27  C30
CONECT      C27    4 N7   C28  H27 H27A
CONECT      C28    4 C27  N8   H28 H28A
CONECT      N8     3 C28  C29  C31
CONECT      C29    4 N8   C30  H29 H29A
CONECT      C30    4 N7   C29  H30 H30A
CONECT      C31    4 N8   H31 H31A H31B
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    AM9             70
HETNAM     AM9 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)ph
HETNAM   2 AM9 enyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidaz
HETNAM   3 AM9 ol-5(6H)-one
FORMUL      AM9    C31 H30 N8 O1

RESIDUE   AMA     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB2  CB1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN     1 N
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    AMA             44
HETSYN     AMA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     AMA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 AMA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
FORMUL      AMA    C13 H19 N2 O9 P1

RESIDUE   AMB     18
CONECT      CB     3 CG   CA   HB
CONECT      CG     3 CB   OD   HG
CONECT      OD     2 CG   CE
CONECT      CE     4 OD   HE3  HE2  HE1
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      N      3 CA   H2   H1
CONECT      CA     4 CB   C    N    HA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HO     1 OXT
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HA     1 CA
END   
HET    AMB             18
HETNAM     AMB L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID
FORMUL      AMB    C5 H9 N1 O3

RESIDUE   AMC     24
CONECT      C1     4 C2   C6   CM   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      CM     4 C1   N    HM1  HM2
CONECT      N      4 CM   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    AMC             24
HETNAM     AMC AMINOMETHYLCYCLOHEXANE
FORMUL      AMC    C7 H16 N1 1+

RESIDUE   AMD     49
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 O3P  CA   O
CONECT      O      1 C
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
END   
HET    AMD             49
HETNAM     AMD ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AMD    C14 H19 N6 O9 P1

RESIDUE   AME     25
CONECT      CT2    4 CT1 HT23 HT22 HT21
CONECT      CT1    3 CT2  OT   N
CONECT      OT     1 CT1
CONECT      CB     4 CG   CA   HB2  HB1
CONECT      CG     4 CB   SD   HG2  HG1
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE3  HE2  HE1
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      N      3 CT1  CA   HN1
CONECT      CA     4 CB   C    N    HA
CONECT     HT23    1 CT2
CONECT     HT22    1 CT2
CONECT     HT21    1 CT2
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HO     1 OXT
CONECT      HN1    1 N
CONECT      HA     1 CA
END   
HET    AME             25
HETNAM     AME N-ACETYLMETHIONINE
FORMUL      AME    C7 H13 N1 O3 S1

RESIDUE   AMF     50
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C5   C3   HA
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   S1  H61C H62C
CONECT      S1     2 C6   C7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C2   O1   N1  H155
CONECT      O1     2 C1  H154
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 S1   N1   N2
CONECT      N2     2 C7   C8
CONECT      C8     4 N2   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H154    1 O1
CONECT     H155    1 C1
END   
HET    AMF             50
HETNAM     AMF (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazo
HETNAM   2 AMF lo[3,4-a]pyridine-5,6,7,8-tetrol
FORMUL      AMF    C15 H28 N2 O4 S1

RESIDUE   AMG     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    AMG             27
HETSYN     AMG ALPHA-METHYL-D-GALACTOSIDE; methyl alpha-D-galactoside;
HETSYN   2 AMG  methyl D-galactoside; methyl galactoside
HETNAM     AMG methyl alpha-D-galactopyranoside
FORMUL      AMG    C7 H14 O6

RESIDUE   AMH     26
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   N    H71  H72
CONECT      C8     3 C1   O1   O2
CONECT      N      3 C7   HN1  HN2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    AMH             26
HETNAM     AMH TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID
FORMUL      AMH    C8 H15 N1 O2

RESIDUE   AMI     31
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 N2   N7   O7
CONECT      C8     4 N7   H81  H82  H83
CONECT      C9     4 N7   H91  H92  H93
CONECT      N2     2 C2   C7
CONECT      N7     3 C7   C8   C9
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O7     2 C1   C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    AMI             31
HETNAM     AMI ALLOSAMIZOLINE
FORMUL      AMI    C9 H16 N2 O4

RESIDUE   AMJ     36
CONECT      C      3 O    CA   NAL
CONECT      N      3 CA   CAO  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OAN  HB   HBA
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      OAC    1 CAO
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    4 NAL  CAQ  HAJ HAJA
CONECT      NAL    3 C    CAJ HNAL
CONECT      OAN    2 CB   CAA
CONECT      CAO    3 N    CAB  OAC
CONECT      CAQ    3 CAH  CAI  CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAL    1 NAL
END   
HET    AMJ             36
HETNAM     AMJ N~2~-acetyl-N-benzyl-O-methyl-L-serinamide
FORMUL      AMJ    C13 H18 N2 O3

RESIDUE   AML     19
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N1  HC51 HC52
CONECT      N1     3 C5  HN11 HN12
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    AML             19
HETNAM     AML AMYLAMINE
FORMUL      AML    C5 H13 N1

RESIDUE   AMM     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    SI   HA1  HA2
CONECT      SI     4 CA   O1   O2   CH2
CONECT      O1     2 SI   HO1
CONECT      O2     2 SI   HO2
CONECT      CH2    4 SI   CE  HH21 HH22
CONECT      CE     4 CH2  C    CB   HE
CONECT      C      3 CE   O    H
CONECT      O      1 C
CONECT      CB     4 CE   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      HE     1 CE
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    AMM             32
HETNAM     AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYL
HETNAM   2 AMM PENTANAL
FORMUL      AMM    C8 H19 N1 O3 Si1

RESIDUE   AMN     44
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H92  H91
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H113 H112
CONECT      C12    4 O2  H121 H122 H123
CONECT      N5     3 C5   C10  HN5
CONECT      N9     3 C9  HN91 HN92
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O10    1 C10
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HO1B    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    AMN             44
HETSYN     AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINI
HETSYN   2 AMN C ACID; methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-gly
HETSYN   3 AMN cero-alpha-D-galacto-non-2-ulosidonic acid; methyl 5-ac
HETSYN   4 AMN etamido-9-amino-3,5,9-trideoxy-D-glycero-D-galacto-non-
HETSYN   5 AMN 2-ulosidonic acid; methyl 5-acetamido-9-amino-3,5,9-tri
HETSYN   6 AMN deoxy-D-glycero-galacto-non-2-ulosidonic acid
HETNAM     AMN methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alp
HETNAM   2 AMN ha-D-galacto-non-2-ulopyranosidonic acid
FORMUL      AMN    C12 H22 N2 O8

RESIDUE   AMO     50
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  O2' H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 O3P  CA   O
CONECT      O      1 C
CONECT      O2'    2 C2' H2'1
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
CONECT     H2'1    1 O2'
END   
HET    AMO             50
HETNAM     AMO ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AMO    C14 H19 N6 O10 P1

RESIDUE   AMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AMP             37
HETNAM     AMP ADENOSINE MONOPHOSPHATE
FORMUL      AMP    C10 H14 N5 O7 P1

RESIDUE   AMQ     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OE1  NE1
CONECT      CD2    3 CG   CE2  OE2
CONECT      CE2    4 CD2 HE21 HE22 HE23
CONECT      OE1    2 CD1  HE1
CONECT      NE1    2 CD1  OE2
CONECT      OE2    2 CD2  NE1
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HE1    1 OE1
END   
HET    AMQ             23
HETSYN     AMQ AMPA
HETNAM     AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC
HETNAM   2 AMQ  ACID
FORMUL      AMQ    C7 H10 N2 O4

RESIDUE   AMR     23
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C3   C2
CONECT      C3     3 C1   N5   O1
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   N7   N6
CONECT      N7     3 C6  HN71 HN72
CONECT      N6     2 C6   HN6
CONECT      O1     1 C3
CONECT      C2     3 C1   N4   N3
CONECT      N4     3 C2  HN41 HN42
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N2   C5
CONECT      N2     3 C4  HN21 HN22
CONECT      C5     3 N1   C4   CL1
CONECT      CL1    1 C5
CONECT      HN5    1 N5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN6    1 N6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMR             23
HETSYN     AMR AMILORIDE
HETNAM     AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOX
HETNAM   2 AMR AMIDE
FORMUL      AMR    C6 H8 Cl1 N7 O1

RESIDUE   AMS     19
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HG     1 C3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C4  HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMS             19
HETNAM     AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AMS    C6 H7 Hg1 N2 O2 S1

RESIDUE   AMT     10
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      N      3 C2   HN1  HN2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    AMT             10
HETNAM     AMT 2-AMINOTHIAZOLE
FORMUL      AMT    C3 H4 N2 S1

RESIDUE   AMU     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O10  O11
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O10    1 C10
CONECT      O11    2 C10 HO11
CONECT      N2     3 C2   C7   HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO11    1 O11
CONECT      HN2    1 N2
END   
HET    AMU             39
HETSYN     AMU N-acetyl-muramic acid; BETA-N-ACETYLMURAMIC ACID
HETNAM     AMU N-acetyl-beta-muramic acid
FORMUL      AMU    C11 H19 N1 O8

RESIDUE   AMV     42
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O11  OXT
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   C12
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O11    1 C10
CONECT      N2     3 C2   C7   HN2
CONECT      C12    4 O1  H121 H122 H123
CONECT      OXT    2 C10  HX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HX     1 OXT
END   
HET    AMV             42
HETSYN     AMV METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOX
HETSYN   2 AMV Y-BETA-D-GLUCOPYRANOSIDE; methyl 2-acetamido-3-O-[(1R)-
HETSYN   3 AMV 1-carboxyethyl]-2-deoxy-beta-D-glucoside; methyl 2-acet
HETSYN   4 AMV amido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucoside; me
HETSYN   5 AMV thyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-gluc
HETSYN   6 AMV oside
HETNAM     AMV methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-be
HETNAM   2 AMV ta-D-glucopyranoside
FORMUL      AMV    C12 H21 N1 O8

RESIDUE   AMW     37
CONECT      W      4 O1W  O2W  O3W  O5'
CONECT      O1W    1 W
CONECT      O2W    2 W   HOW2
CONECT      O3W    2 W   HOW3
CONECT      O5'    2 W    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOW2    1 O2W
CONECT     HOW3    1 O3W
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AMW             37
HETNAM     AMW ADENOSINE MONOTUNGSTATE
FORMUL      AMW    C10 H14 N5 O7 W1

RESIDUE   AMX     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMX             90
HETNAM     AMX AMIDOCARBOXYMETHYLDETHIA COENZYME *A
FORMUL      AMX    C23 H39 N8 O17 P3

RESIDUE   AMY     76
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      O5     2 C14  C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N2   O3
CONECT      C8     3 N1   O2   H8
CONECT      C9     4 N2   C10  C20  H9
CONECT      O9     1 C21
CONECT      C11    4 C12  O4   C27  H11
CONECT      C12    4 C11  C13  O8   H12
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 O5   C13  O6
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C2   C8   HN1
CONECT      N2     3 C7   C9   HN2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C7
CONECT      C10    4 O5   C9   C26  H10
CONECT      O4     2 C11  C20
CONECT      O6     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C9   O4   O7
CONECT      O7     1 C20
CONECT      O8     2 C12  C21
CONECT      C21    3 O9   O8   C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 C11 H271 H272 H273
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AMY             76
HETNAM     AMY ANTIMYCIN
FORMUL      AMY    C27 H38 N2 O9

RESIDUE   AMZ     37
CONECT      O5     1 C6
CONECT      C6     3 O5   N2   C3A
CONECT      N2     3 C6   H11  H12
CONECT      C3A    3 C6   C7A  N1
CONECT      C7A    3 C3A  N3   N
CONECT      N3     3 C7A  H9   H10
CONECT      N1     2 C3A  C5
CONECT      C5     3 N1   N    H13
CONECT      N      3 C7A  C5   C1
CONECT      C1     4 N    C2   O    H2
CONECT      C2     4 C1   C3   O1   H3
CONECT      C3     4 C2   O2   C    H4
CONECT      O2     2 C3   H5
CONECT      O1     2 C2   H1
CONECT      O      2 C1   C
CONECT      C      4 C3   O    C4   H6
CONECT      C4     4 C    O3   H7   H8
CONECT      O3     2 C4   P
CONECT      P      4 O3   OP1  O4   OP2
CONECT      OP1    2 P    H15
CONECT      O4     2 P    H14
CONECT      OP2    1 P
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H13    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H1     1 O1
CONECT      H6     1 C
CONECT      H7     1 C4
CONECT      H8     1 C4
xxCONECT      H15    1 OP1
xxCONECT      H14    1 O4
END   
HET    AMZ             37
HETSYN     AMZ AICAR
HETNAM     AMZ AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE
FORMUL      AMZ    C9 H15 N4 O8 P1

RESIDUE   AN0     24
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    AN0             24
HETNAM     AN0 N-ACETYL-L-NORVALINE
FORMUL      AN0    C7 H13 N1 O3

RESIDUE   AN1     36
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      C18    4 C11  H14  H15  H16
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    AN1             36
HETNAM     AN1 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
FORMUL      AN1    C18 H16 O2

RESIDUE   AN2     43
CONECT      N3B    3 PB  H3B1 H3B2
CONECT      PB     4 N3B  O2B  O1B  O3A
CONECT      O2B    2 PB  HO2B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT     H3B1    1 N3B
CONECT     H3B2    1 N3B
xxCONECT     HO2B    1 O2B
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    AN2             43
HETNAM     AN2 AMP PHOSPHORAMIDATE
FORMUL      AN2    C10 H16 N6 O9 P2

RESIDUE   AN3     24
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   C14
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C3   C11  H14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    AN3             24
HETNAM     AN3 ANTHRACENE
FORMUL      AN3    C14 H10

RESIDUE   AN4     24
CONECT      N1     2 C5   C1
CONECT      C5     4 N1   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     3 N1   C2   C70
CONECT      N2     2 C9   C10
CONECT      C7     3 C8   C70  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   H9
CONECT      C10    3 N2   C70  H10
CONECT      C70    3 C1   C7   C10
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    AN4             24
HETSYN     AN4 anabaseine
HETNAM     AN4 3,4,5,6-tetrahydro-2,3'-bipyridine
FORMUL      AN4    C10 H12 N2

RESIDUE   AN5     27
CONECT      C11    3 C12  C15  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N11  H13
CONECT      N11    2 C13  C14
CONECT      C14    3 N11  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  O11
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C1  H181 H182
CONECT      O11    1 C16
CONECT      C10    4 N12  C1  H101 H102
CONECT      N12    3 C10 H121 H122
CONECT      C1     4 C18  C10 H11C H12C
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    AN5             27
HETNAM     AN5 5-amino-1-pyridin-3-ylpentan-1-one
FORMUL      AN5    C10 H14 N2 O1

RESIDUE   AN6     53
CONECT      C'     3 O'   O5'  CA'
CONECT      N'     3 CA'  HN' HN'A
CONECT      O'     1 C'
CONECT      C1     4 C3   H1   H1A  H1B
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      C3     4 C1   N10  H3   H3A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N10    3 C3   C5'  CG'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 N10  C4'  H5' H5'A
CONECT      O5'    2 C'  HO5'
CONECT      CA'    4 C'   N'   CB'  HA'
CONECT      CB'    4 CA'  CG'  HB' HB'A
CONECT      CG'    4 N10  CB'  HG' HG'A
CONECT      HN'    1 N'
CONECT     HN'A    1 N'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HB'A    1 CB'
CONECT      HG'    1 CG'
CONECT     HG'A    1 CG'
END   
HET    AN6             53
HETNAM     AN6 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deox
HETNAM   2 AN6 yadenosine
FORMUL      AN6    C16 H25 N7 O5

RESIDUE   AN7     33
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      OAB    1 CAO
CONECT      OAC    1 CAP
CONECT      OAD    1 PAU
CONECT      OAE    2 CAO HOAE
CONECT      OAF    2 CAR HOAF
CONECT      OAG    2 PAU HOAG
CONECT      OAH    2 PAU HOAH
CONECT      CAI    3 CAJ  CAP  HAI
CONECT      CAJ    3 CAI  CAT  HAJ
CONECT      CAK    3 NAM  CAS  HAK
CONECT      CAL    4 OAN  CAS  HAL HALA
CONECT      NAM    2 CAK  CAQ
CONECT      OAN    2 CAL  PAU
CONECT      CAO    3 OAB  OAE  CAP
CONECT      CAP    3 OAC  CAI  CAO
CONECT      CAQ    3 CAA  NAM  CAR
CONECT      CAR    3 OAF  CAQ  CAT
CONECT      CAS    3 CAK  CAL  CAT
CONECT      CAT    3 CAJ  CAR  CAS
CONECT      PAU    4 OAD  OAG  OAH  OAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
xxCONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    AN7             33
HETNAM     AN7 (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   2 AN7 din-4-yl}-2-oxobut-3-enoic acid
FORMUL      AN7    C11 H12 N1 O8 P1

RESIDUE   AN8     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAM  HB   HBA
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAI    4 CAA  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CB   CAL  HAM HAMA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HXT    1 OXT
END   
HET    AN8             31
HETNAM     AN8 (2S)-2-aminononanoic acid
FORMUL      AN8    C9 H19 N1 O2

RESIDUE   AN9     72
CONECT      O19    1 C18
CONECT      C18    3 O19  C20  N17
CONECT      C20    4 C18  C23 H201 H202
CONECT      N17    3 C18  C14  H17
CONECT      C14    3 N17  C13  C3
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C37  H12
CONECT      C3     3 C14  C2   C4
CONECT      C2     3 C3   C37  C1
CONECT      C37    3 C12  C2   H37
CONECT      C1     3 C2   O15  C6
CONECT      O15    1 C1
CONECT      C6     3 C1   C11  C7
CONECT      C11    3 C6   C10  C4
CONECT      C10    3 C11  C9   H10
CONECT      C4     3 C3   C11  O16
CONECT      O16    1 C4
CONECT      C7     3 C6   N27  C8
CONECT      N27    3 C7   C5   H27
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C5     3 N27  O1   C15
CONECT      O1     1 C5
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     3 C16  C17  C21
CONECT      C17    4 N1   C19 H171 H172
CONECT      C19    4 C17 H191 H192 H193
CONECT      C21    4 N1   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C20  N2  H231 H232
CONECT      N2     3 C23  C24  C26
CONECT      C24    4 N2   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 N2   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H37    1 C37
CONECT      H10    1 C10
CONECT      H27    1 N27
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AN9             72
HETNAM     AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DI
HETNAM   2 AN9 ONE
FORMUL      AN9    C28 H36 N4 O4

RESIDUE   ANA     48
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H113 H112
CONECT      C12    4 O2  H121 H122 H123
CONECT      CA4    3 CM4  O4   OA4
CONECT      CM4    4 CA4 HM41 HM42 HM43
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   CA4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      OA4    1 CA4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN5    1 N5
CONECT     HO1B    1 O1B
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    ANA             48
HETSYN     ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINI
HETSYN   2 ANA C ACID; methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-gly
HETSYN   3 ANA cero-alpha-D-galacto-non-2-ulosidonic acid; methyl 4-O-
HETSYN   4 ANA acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-
HETSYN   5 ANA 2-ulosidonic acid; methyl 4-O-acetyl-5-acetamido-3,5-di
HETSYN   6 ANA deoxy-D-glycero-galacto-non-2-ulosidonic acid
HETNAM     ANA methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alp
HETNAM   2 ANA ha-D-galacto-non-2-ulopyranosidonic acid
FORMUL      ANA    C14 H23 N1 O10

RESIDUE   ANB     45
CONECT      C1     3 C10  C2   HC1
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O2
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O1     1 C3
CONECT      O2     1 C17
CONECT      HC1    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    ANB             45
HETNAM     ANB ANDROSTA-1,4-DIENE-3,17-DIONE
FORMUL      ANB    C19 H24 O2

RESIDUE   ANC     26
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   HC2
CONECT      C3     3 C1   C5   C14
CONECT      C4     3 C2   C6   HC4
CONECT      C5     3 C3   C6   N1
CONECT      C6     3 C4   C5   HC6
CONECT      C7     3 C8   C9   HC7
CONECT      C8     3 C7   C10  HC8
CONECT      C9     3 C7   C11  HC9
CONECT      C10    3 C8   C12 H10C
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12 H13C
CONECT      C14    3 C3   C11 H14C
CONECT      N1     3 C5   H1N  H2N
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT      H1N    1 N1
CONECT      H2N    1 N1
END   
HET    ANC             26
HETSYN     ANC AMINOANTHRACENE
HETNAM     ANC ANTHRACEN-1-YLAMINE
FORMUL      ANC    C14 H11 N1

RESIDUE   AND     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AND             49
HETNAM     AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
FORMUL      AND    C19 H28 O2

RESIDUE   ANE     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ANE             15
HETNAM     ANE ADENINE
FORMUL      ANE    C5 H5 N5

RESIDUE   ANF     25
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 O9   C12  C13
CONECT      O9     2 C9   H9
CONECT      C10    3 C11  C14  H10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT      H10    1 C10
END   
HET    ANF             25
HETNAM     ANF ANTHRONE
FORMUL      ANF    C14 H10 O1

RESIDUE   ANG     18
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N8
CONECT      N8     3 C8   H81  H82
CONECT      H9     1 N9
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H81    1 N8
CONECT      H82    1 N8
END   
HET    ANG             18
HETNAM     ANG 8-AMINOGUANINE
FORMUL      ANG    C5 H6 N6 O1

RESIDUE   ANH     54
CONECT      N12    3 C13  C11  H12
CONECT      C13    4 N12  C30  C14  H13
CONECT      C30    4 C13  C21 H301 H302
CONECT      C14    3 C13  O17  O15
CONECT      O17    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C21    3 C30  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N28  N29
CONECT      N28    3 C27 H281 H282
CONECT      N29    2 C27  H29
CONECT      C11    3 N12  C10  O20
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C10  S8   HN9
CONECT      O20    1 C11
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N9   C5   O18  O19
CONECT      O18    1 S8
CONECT      O19    1 S8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H29    1 N29
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN9    1 N9
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    ANH             54
HETSYN     ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLA
HETSYN   2 ANH LANINE-ISOPROPYLESTER
HETNAM     ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMIN
HETNAM   2 ANH O)METHYL]-D-PHENYLALANINATE
FORMUL      ANH    C20 H24 N4 O5 S1

RESIDUE   ANI     17
CONECT      N      3 C1   HN1  HN2
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   F1   F2   F3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ANI             17
HETNAM     ANI 4-(trifluoromethyl)aniline
FORMUL      ANI    C7 H6 F3 N1

RESIDUE   ANJ     79
CONECT      O1     1 C1
CONECT      O2     2 C7   HO2
CONECT      O3     1 C8
CONECT      O4     2 C10  C12
CONECT      O5     1 C12
CONECT      O6     2 C15  C17
CONECT      O7     1 C17
CONECT      O8     2 C14  C24
CONECT      O9     1 C24
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      C1     3 O1   N1   H1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 O2   C2   C6
CONECT      C8     3 O3   N2   C6
CONECT      C9     4 N2   C10  C17  H9
CONECT      C10    4 O4   C9   C11  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 O4   O5   C13
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 O8   C13  C15  H14
CONECT      C15    4 O6   C14  C16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 O6   O7   C9
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O8   O9   C25
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    ANJ             79
HETNAM     ANJ (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]A
HETNAM   2 ANJ MINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL 
HETNAM   3 ANJ (2S)-2-METHYLBUTANOATE
FORMUL      ANJ    C28 H40 N2 O9

RESIDUE   ANK     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  N3B
CONECT      PG     4 O1G  O2G  N3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      N3B    3 PB   PG  HN3B
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3B    1 N3B
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    ANK             48
HETNAM     ANK 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phospho
HETNAM   2 ANK ryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-am
HETNAM   3 ANK ine
FORMUL      ANK    C10 H17 N6 O12 P3

RESIDUE   ANL     14
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   HN1  HN2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    ANL             14
HETNAM     ANL ANILINE
FORMUL      ANL    C6 H7 N1

RESIDUE   ANM     38
CONECT      C1     3 C9   C13  H1
CONECT      C2     4 C3   C16  O2   H2
CONECT      C3     4 C2   C4   O4   H3
CONECT      C4     4 C3   N1   H41  H42
CONECT      C5     3 C6   O2   O3
CONECT      C6     4 C5   H61  H62  H63
CONECT      C9     3 C1   C10  O1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C1   C12  H13
CONECT      C14    4 O1  H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    4 C2   C15  N1   H16
CONECT      N1     3 C4   C16  HN1
CONECT      O1     2 C9   C14
CONECT      O2     2 C2   C5
CONECT      O3     1 C5
CONECT      O4     2 C3   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT      HO4    1 O4
END   
HET    ANM             38
HETNAM     ANM ANISOMYCIN
FORMUL      ANM    C14 H19 N1 O4

RESIDUE   ANN     19
CONECT      C8     4 O3   H81  H82  H83
CONECT      O3     2 C8   C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    ANN             19
HETSYN     ANN P-ANISIC ACID
HETNAM     ANN 4-METHOXYBENZOIC ACID
FORMUL      ANN    C8 H8 O3

RESIDUE   ANO     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ANO             49
HETNAM     ANO 5-BETA-ANDROSTANE-3,17-DIONE
FORMUL      ANO    C19 H28 O2

RESIDUE   ANP     48
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  N3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      N3B    3 PG   PB  HNB1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     HNB1    1 N3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ANP             48
HETNAM     ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ANP    C10 H17 N6 O12 P3

RESIDUE   ANQ     20
CONECT      O1     1 C1
CONECT      C1     3 O1   C81  C2
CONECT      C81    3 C1   C8   C82
CONECT      C8     3 C81  C7   H8
CONECT      C82    3 C81  C21  C51
CONECT      C21    3 C82  C2   C3
CONECT      C2     3 C1   C21  O2
CONECT      O2     1 C2
CONECT      C3     3 C21  C4   H3
CONECT      C51    3 C82  C6   C5
CONECT      C6     3 C51  C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C51  C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    ANQ             20
HETNAM     ANQ ACENAPHTHENEQUINONE
FORMUL      ANQ    C12 H6 O2

RESIDUE   ANR     48
CONECT      C15    3 C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C20  C12
CONECT      C20    4 C13 H201 H202 H203
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C19  C8
CONECT      C19    4 C9  H191 H192 H193
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C17  C18  C2
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C1  H181 H182 H183
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C16
CONECT      C16    4 C5  H161 H162 H163
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ANR             48
HETSYN     ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLID
HETSYN   2 ANR ENE]-1,5,5-TRIMETHYLCYCLOHEXENE
HETNAM     ANR ANHYDRORETINOL
FORMUL      ANR    C20 H28

RESIDUE   ANS     30
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HOS3    1 O3S
END   
HET    ANS             30
HETSYN     ANS DANSYL ACID
HETNAM     ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACI
HETNAM   2 ANS D)
FORMUL      ANS    C12 H13 N1 O3 S1

RESIDUE   ANT     40
CONECT      C1     4 C2   C4A H11A H12A
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   N4   H3
CONECT      N4     3 C3   C5   C4A
CONECT      C5     3 N4   O5   C5A
CONECT      O5     1 C5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  O9
CONECT      C9A    3 C5A  C9   N10
CONECT      O9     2 C9   HO9
CONECT      N10    3 C9A  C11  HN
CONECT      C11    4 N10  O11  C4A  H11
CONECT      O11    2 C11  HO1
CONECT      C4A    4 C1   N4   C11  H4A
CONECT      C12    3 C2   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O14  N15
CONECT      O14    1 C14
CONECT      N15    3 C14 HN51 HN52
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      HO9    1 O9
CONECT      HN     1 N10
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT      H4A    1 C4A
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN51    1 N15
CONECT     HN52    1 N15
END   
HET    ANT             40
HETNAM     ANT ANTHRAMYCIN
FORMUL      ANT    C16 H17 N3 O4

RESIDUE   ANU     26
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C2'  C4'  H2
CONECT      C2'    4 C3'  O2   C1'  H3
CONECT      O2     2 C2'  C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   N1   H5
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 C2'  N1   O4'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      H1     1 O3'
CONECT      H2     1 C3'
CONECT      H3     1 C2'
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
END   
HET    ANU             26
HETSYN     ANU Anhydrouridine; 2,2'-ANHYDROURIDINE; CYCLOURIDINE
HETNAM     ANU 2,2'-Anhydro-(1-beta-D-arabinofuranosyl)uracil
FORMUL      ANU    C9 H10 N2 O5

RESIDUE   ANV     39
CONECT      C1     4 O2   C16  H1   H11
CONECT      O2     2 C1   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C16    3 C1   C17  N20
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  N19  C21
CONECT      N19    2 N18  N20
CONECT      N20    2 C16  N19
CONECT      C21    3 N18  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  S27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      S27    4 C24  O28  O29  N30
CONECT      O28    2 S27  H2
CONECT      O29    2 S27  H3
CONECT      N30    3 S27 HN30 HN31
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H2     1 O28
CONECT      H3     1 O29
CONECT     HN30    1 N30
CONECT     HN31    1 N30
END   
HET    ANV             39
HETNAM     ANV 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(p
HETNAM   2 ANV henoxymethyl)-1,2,3-triazole
FORMUL      ANV    C15 H16 N4 O3 S1

RESIDUE   ANW     36
CONECT      NAA    2 CAL  CAM
CONECT      NAB    3 CAM HNAB HNAA
CONECT      CAC    4 CAD  HAC HACA HACB
CONECT      CAD    4 CAC  CAE  CAF  HAD
CONECT      CAE    4 CAD  HAE HAEA HAEB
CONECT      CAF    3 CAD  CAG  CAK
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAQ
CONECT      CAI    3 CAH  CAJ  OAS
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAL    3 NAA  CAP  OAS
CONECT      CAM    3 NAA  NAB  CAN
CONECT      CAN    3 CAM  CAO  CAR
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAL  CAO  CAQ
CONECT      CAQ    3 CAH  CAP  OAT
CONECT      CAR    3 CAN  OAU  OAV
CONECT      OAS    2 CAI  CAL
CONECT      OAT    1 CAQ
CONECT      OAU    1 CAR
CONECT      OAV    2 CAR HOAV
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT     HOAV    1 OAV
END   
HET    ANW             36
HETNAM     ANW 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyrid
HETNAM   2 ANW ine-3-carboxylic acid
FORMUL      ANW    C16 H14 N2 O4

RESIDUE   ANX     17
CONECT      O1     2 C1   H5
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 O41  O42  C5
CONECT      O41    1 N1
CONECT      O42    1 N1
CONECT      C5     3 C4   N1   C6
CONECT      C6     3 C1   C5   H6
CONECT      H5     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    ANX             17
HETNAM     ANX 2,5-DINITROPHENOL
FORMUL      ANX    C6 H4 N2 O5

RESIDUE   ANY     82
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N2   O3
CONECT      N1     3 C2   C8   HN1
CONECT      N2     3 C7   C9   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     1 C7
CONECT      C9     4 N2   C10  C20  H9
CONECT      C10    4 C9   O5   C26  H10
CONECT      O4     2 C11  C20
CONECT      O5     2 C10  C14
CONECT      C11    4 O4   C12  C27  H11
CONECT      C12    4 C11  C13  O8   H12
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 O5   C13  O6
CONECT      O6     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C20    3 C9   O4   O7
CONECT      O7     1 C20
CONECT      O8     2 C12  C21
CONECT      C21    3 O8   C22  O9
CONECT      C22    4 C21  C23  C25  H22
CONECT      C26    4 C10 H261 H262 H263
CONECT      O9     1 C21
CONECT      C27    4 C11 H271 H272 H273
CONECT      C23    4 C22  C24 H231 H232
CONECT      C17    4 C16  C18 H171 H172
CONECT      C8     3 N1   O2   H8
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT      C18    4 C17  C19 H181 H182
CONECT      O2     1 C8
CONECT      C19    4 C18  C28 H191 H192
CONECT      C28    4 C19  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    ANY             82
HETSYN     ANY ANTIMYCIN
HETNAM     ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOY
HETNAM   2 ANY LAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7
HETNAM   3 ANY -YL ESTER
FORMUL      ANY    C29 H42 N2 O9

RESIDUE   ANZ     50
CONECT      CB     4 CG   O1  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  B
CONECT      CE1    3 CD1  CZ   F
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  B
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  B
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      F      1 CE1
CONECT      O1     2 CB   B
CONECT      B      4 CD2  O3'  O2'  O1
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    ANZ             50
HETNAM     ANZ [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROX
HETNAM   2 ANZ Y-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ANZ    C17 H17 B1 F1 N5 O8 P1 1-

RESIDUE    AO     40
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  H9
CONECT      N10    3 C11  C14  H10
CONECT      C11    3 C4   N10  C13
CONECT      C12    3 C8   C9   C14
CONECT      C13    3 C1   C9   C11
CONECT      C14    3 C5   N10  C12
CONECT      N15    3 C3   CX7  CX8
CONECT      CX7    4 N15 H151 H152 H153
CONECT      CX8    4 N15 H154 H155 H156
CONECT      N16    3 C6   CXH  CXI
CONECT      CXH    4 N16 H161 H162 H163
CONECT      CXI    4 N16 H164 H165 H166
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H151    1 CX7
CONECT     H152    1 CX7
CONECT     H153    1 CX7
CONECT     H154    1 CX8
CONECT     H155    1 CX8
CONECT     H156    1 CX8
CONECT     H161    1 CXH
CONECT     H162    1 CXH
CONECT     H163    1 CXH
CONECT     H164    1 CXI
CONECT     H165    1 CXI
CONECT     H166    1 CXI
END   
HET    AO              40
HETNAM     AO  ACRIDINE ORANGE
FORMUL      AO     C17 H20 N3 1+

RESIDUE   AO1     50
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   S3  H21A H22A
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     4 C6   C9   O24  H8
CONECT      C9     3 C8   N10  O13
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12  C14  H11
CONECT      C12    3 C11  C15  C19
CONECT      O13    1 C9
CONECT      C14    4 C11 H141 H142 H143
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C12  C18  C23
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      O24    2 C8   H24
CONECT      N7     3 C6  HN71 HN72
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    AO1             50
HETNAM     AO1 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((
HETNAM   2 AO1 S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
FORMUL      AO1    C19 H26 N2 O2 S1

RESIDUE   AO2     49
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    4 C8   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  N15  H14
CONECT      N15    3 N14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19 H221 H222 H223
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AO2             49
HETNAM     AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-M
HETNAM   2 AO2 ETHYLPHENYL)HYDRAZIDE
FORMUL      AO2    C17 H27 N3 O2

RESIDUE   AO3     85
CONECT      C1     4 C2   O5   O14  H2
CONECT      C2     4 C1   C3   N2   H6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C11    4 C12  O15  O24  H11
CONECT      C12    4 C11  C13  N12  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      C17    3 C18  N12  O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N12    3 C12  C17  H8
CONECT      O13    2 C13  H7
CONECT      O14    2 C1   C14
CONECT      O15    2 C11  C15
CONECT      O16    2 C16  H16
CONECT      O17    1 C17
CONECT      C21    4 C22  C25  O27  H21
CONECT      C22    4 C21  C23  N22  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  O24  H24
CONECT      C25    4 C21  C24  C26  H25
CONECT      C26    4 C25  O26 H261 H262
CONECT      C27    3 N22  N27  O27
CONECT      C28    4 N27 H281 H282 H283
CONECT      C29    4 N27 H291 H292 H293
CONECT      N22    2 C22  C27
CONECT      N27    3 C27  C28  C29
CONECT      O23    2 C23  H1
CONECT      O24    2 C11  C24
CONECT      O26    2 C26  H26
CONECT      O27    2 C21  C27
CONECT      H2     1 C1
CONECT      H6     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H8     1 N12
CONECT      H7     1 O13
CONECT      H16    1 O16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H1     1 O23
CONECT      H26    1 O26
END   
HET    AO3             85
HETSYN     AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYD
HETSYN   2 AO3 RO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-
HETSYN   3 AO3 2-(ACETYL AMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-AL
HETSYN   4 AO3 LOPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE
HETNAM     AO3 ALLOSAMIDIN
FORMUL      AO3    C25 H42 N4 O14

RESIDUE   AO4     14
CONECT      CAH    3 OAI  OAJ  CAF
CONECT      OAI    2 CAH  H1
CONECT      OAJ    1 CAH
CONECT      CAF    3 CAH  CAA  CAE
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CL1  NAC
CONECT      CL1    1 CAB
CONECT      NAC    2 CAB  CAD
CONECT      CAD    3 NAC  CAE  HAD
CONECT      CAE    3 CAF  CAD  HAE
CONECT      H1     1 OAI
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    AO4             14
HETNAM     AO4 2-chloropyridine-4-carboxylic acid
FORMUL      AO4    C6 H4 Cl1 N1 O2

RESIDUE   AO5     45
CONECT      C1     4 C2   C3   S4   H1
CONECT      C2     4 C1   H21 H22A  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   C9   H7
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     4 C7   O10  C11  H9
CONECT      O10    2 C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  N14  H13
CONECT      N14    3 N13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL23
CONECT      C22    3 C17  C21  H22
CONECT     CL23    1 C21
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    AO5             45
HETNAM     AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENT
HETNAM   2 AO5 ANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
FORMUL      AO5    C15 H22 Cl1 N3 O3 S1

RESIDUE   AO6     35
CONECT      CAS    4 CAR  H1   H2   H3
CONECT      CAR    4 CAS  OAT  CAQ  H4
CONECT      OAT    2 CAR  H5
CONECT      CAQ    4 CAR  CAJ  H6   H7
CONECT      CAJ    3 CAQ  CAH  CAK
CONECT      CAH    3 CAJ  NAG  CAI
CONECT      NAG    3 CAH  CAD  H8
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H9
CONECT      CAB    3 CAC  CAA  H10
CONECT      CAA    3 CAB  CAF  H11
CONECT      CAF    3 CAA  CAE  H12
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAI    3 CAH  CAE  CAM
CONECT      CAM    3 CAI  OAN  CAL
CONECT      OAN    1 CAM
CONECT      CAL    3 CAM  OAO  CAK
CONECT      OAO    1 CAL
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAP    4 CAK  H13  H14  H15
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAR
CONECT      H5     1 OAT
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 NAG
CONECT      H9     1 CAC
CONECT      H10    1 CAB
CONECT      H11    1 CAA
CONECT      H12    1 CAF
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAP
END   
HET    AO6             35
HETNAM     AO6 2-methyl-1-[(2R)-2-oxidanylpropyl]-9H-carbazole-3,4-dio
HETNAM   2 AO6 ne
FORMUL      AO6    C16 H15 N1 O3

RESIDUE   AO7     20
CONECT      C11    3 C09  O12  O13
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  O10
CONECT      C07    3 C05  C08  O14
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C11  C08  O10
CONECT      O10    2 C06  C09
CONECT      O12    1 C11
CONECT      O13    2 C11  H3
CONECT      O14    1 C07
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H081    1 C08
CONECT      H3     1 O13
END   
HET    AO7             20
HETSYN     AO7 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H
HETSYN   2 AO7 YDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
HETNAM     AO7 4-oxo-4H-1-benzopyran-2-carboxylic acid
FORMUL      AO7    C10 H6 O4

RESIDUE   AO8     47
CONECT      O3     1 S
CONECT      S      4 O3   O    C    N1
CONECT      O      1 S
CONECT      C      3 S    C5   C1
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   N    H2
CONECT      N      2 C7   C8
CONECT      C8     3 N    C4   H3
CONECT      C4     3 C5   C8   C3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C    C2   H6
CONECT      N1     3 S    C9   H7
CONECT      C9     4 N1   C10  H8   H9
CONECT      C10    4 C9   N2   H10  H11
CONECT      N2     3 C10  C11  H12
CONECT      C11    4 N2   C12  H14  H15
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  B1
CONECT      C16    3 C17  C15  H17
CONECT      C15    3 C16  C14  H18
CONECT      C14    3 C15  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 N1
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N2
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      B1     3 C17  O1   O2
CONECT      O1     2 B1   H13
CONECT      O2     2 B1   H16
CONECT      H13    1 O1
CONECT      H16    1 O2
END   
HET    AO8             47
HETNAM     AO8 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl
HETNAM   2 AO8 ]phenyl]boronic acid
FORMUL      AO8    C18 H20 B1 N3 O4 S1

RESIDUE   AO9     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 O31  C32  N5'
CONECT      O31    1 C30
CONECT      C32    3 C30  N33  C36
CONECT      N33    3 C32  C34  C39
CONECT      C34    3 N33  N35  S37
CONECT      N35    2 C34  C36
CONECT      C36    3 C32  N35  H36
CONECT      S37    2 C34  C38
CONECT      C38    3 S37  C39  H38
CONECT      C39    3 N33  C38  H39
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C30  C5' HN5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    AO9             43
HETNAM     AO9 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)a
HETNAM   2 AO9 mino]cytidine
FORMUL      AO9    C15 H16 N6 O5 S1

RESIDUE   AOA     11
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      N1     3 O1  H1N1 H1N2
CONECT      O1     2 C1   N1
CONECT      C2     3 C1   O2   O3
CONECT      O2     2 C2   H2
CONECT      O3     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 O2
END   
HET    AOA             11
HETNAM     AOA (AMINOOXY)ACETIC ACID
FORMUL      AOA    C2 H5 N1 O3

RESIDUE   AOB     32
CONECT      NAA    1 CAD
CONECT      CAD    2 NAA  CAR
CONECT      CAR    3 CAD  CAU  CAQ
CONECT      CAU    3 CAR  CAS  CAT
CONECT      CAS    3 CAU  OAC  NAM
CONECT      OAC    1 CAS
CONECT      NAM    3 CAS  CAO  HAM
CONECT      CAO    3 NAM  NAB  NAL
CONECT      NAB    3 CAO HAB1 HAB2
CONECT      NAL    2 CAO  CAT
CONECT      CAT    3 CAU  NAL  NAN
CONECT      NAN    3 CAT  CAQ  HAN
CONECT      CAQ    3 CAR  NAN  CAF
CONECT      CAF    3 CAQ  CAE  HAF
CONECT      CAE    3 CAF  CAP  HAE
CONECT      CAP    3 CAE  CAJ  CAK
CONECT      CAJ    3 CAP  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CAP  CAI  HAK
CONECT      HAM    1 NAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAN    1 NAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    AOB             32
HETNAM     AOB (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d
HETNAM   2 AOB ]pyrimidine-5-carbonitrile
FORMUL      AOB    C15 H11 N5 O1

RESIDUE   AOC     37
CONECT      CAA    2 CAE  HAA
CONECT      CAE    2 CAA  CAH
CONECT      CAH    4 CAE  O5' HAH1 HAH2
CONECT      O5'    2 CAH  C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      HAA    1 CAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    AOC             37
HETNAM     AOC 5'-O-prop-2-yn-1-yladenosine
FORMUL      AOC    C13 H15 N5 O4

RESIDUE   AOD     36
CONECT      OAA    2 CAN  H15
CONECT      OAB    2 CAO  H16
CONECT      OAC    1 CAN
CONECT      OAD    1 CAO
CONECT     BRAE    1 CAP
CONECT      CAF    3 CAG  CAP  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAP  CAR  HAH
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAJ    4 CAI  CAS  HAJ HAJA
CONECT      CAK    4 CAI  CAT  HAK HAKA
CONECT      CAL    4 CAS  CAT  HAL HALA
CONECT      NAM    3 CAQ  CAS HNAM
CONECT      CAN    3 OAA  OAC  CAR
CONECT      CAO    3 OAB  OAD  CAT
CONECT      CAP    3BRAE  CAF  CAH
CONECT      CAQ    3 CAG  NAM  CAR
CONECT      CAR    3 CAH  CAN  CAQ
CONECT      CAS    4 CAJ  CAL  NAM  HAS
CONECT      CAT    4 CAK  CAL  CAO  HAT
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      H15    1 OAA
CONECT      H16    1 OAB
END   
HET    AOD             36
HETNAM     AOD 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic a
HETNAM   2 AOD cid
FORMUL      AOD    C14 H16 Br1 N1 O4

RESIDUE   AOE     93
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8   C19  HC7
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 HC71
CONECT      C18    4 C13 H181 H182 H183
CONECT      O17    2 C17 HO71
CONECT      C19    4 C7   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  O29  N29
CONECT      O29    1 C29
CONECT      N29    3 C29  C30  C31
CONECT      C30    4 N29 H301 H302 H303
CONECT      C31    4 N29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC71    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HO71    1 O17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    AOE             93
HETNAM     AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-ME
HETNAM   2 AOE THYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA
HETNAM   3 AOE [A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
FORMUL      AOE    C34 H55 N1 O3

RESIDUE   AOF     38
CONECT      C2     3 N3   N1   O2
CONECT      N3     3 C2   C4   H1
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   N5
CONECT      C6     3 C5   N1'  N1
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H2
CONECT      O2P    2 P    H3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 O4'  C2'  N1'  H11
CONECT      N1'    3 C6   C1'  H12
CONECT      N1     3 C2   C6   H13
CONECT      O2     1 C2
CONECT      C4     3 N3   O4   C5
CONECT      N5     3 C5   H14  H15
CONECT      H1     1 N3
xxCONECT      H2     1 O1P
xxCONECT      H3     1 O2P
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 N1'
CONECT      H13    1 N1
CONECT      H14    1 N5
CONECT      H15    1 N5
END   
HET    AOF             38
HETNAM     AOF N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-
HETNAM   2 AOF 5-O-phosphono-beta-D-ribofuranosylamine
FORMUL      AOF    C9 H15 N4 O9 P1

RESIDUE   AOG     49
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    AOG             49
HETSYN     AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5
HETSYN   2 AOG -DIOL; octyl 3-amino-3-deoxy-beta-D-galactoside; octyl

HETSYN   3 AOG 3-amino-3-deoxy-D-galactoside; octyl 3-amino-3-deoxy-ga
HETSYN   4 AOG lactoside
HETNAM     AOG octyl 3-amino-3-deoxy-beta-D-galactopyranoside
FORMUL      AOG    C14 H29 N1 O5

RESIDUE   AOH    121
CONECT      C1     4 C2   O2A  H12  H11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H43  H41  H42
CONECT      C5     4 C3   C6   H52  H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H92  H91  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H112 H111
CONECT      C15    4 C13 H151  H1   H5
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C15  C14  C12
CONECT      C12    3 C11  C13 H121
CONECT      NB     3 C1B  C4B  MG
CONECT      ND     3 C1D  C4D  MG
CONECT      C1A    3 C2A  CHA  NA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 C2C  CHC  NC
CONECT      C1D    3 ND   C2D  CHD
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 C3A  CHB  NA
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 C3C  CHD  NC
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA HAA2 HAA1
CONECT      CAB    4 C3B  CBB  H6   H3
CONECT      CAC    4 C3C  CBC  O1   HAC
CONECT      CAD    3 C3D  CBD  OBD
CONECT      CBA    4 CAA  CGA HBA2 HBA1
CONECT      CBB    4 CAB  H4  HBB1  H7
CONECT      CBC    4 CAC HBC1 HBC3 HBC2
CONECT      CBD    4 CAD  CGD  CHA  HBD
CONECT      CED    4 O2D HED3 HED1 HED2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      CGD    3 CBD  O1D  O2D
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    3 C1C  C4B HHC2
CONECT      CHD    3 C1D  C4C HHD1
CONECT      CMA    4 C3A HMA3 HMA2 HMA1
CONECT      CMB    4 C2B HMB3 HMB2 HMB1
CONECT      CMC    4 C2C HMC3 HMC1 HMC2
CONECT      CMD    4 C2D HMD1 HMD3 HMD2
CONECT      NA     3 C1A  C4A  MG
CONECT      NC     3 C1C  C4C  MG
CONECT      O1     2 CAC  H8
CONECT      O1A    1 CGA
CONECT      O1D    1 CGD
CONECT      O2A    2 C1   CGA
CONECT      O2D    2 CED  CGD
CONECT      OBD    1 CAD
CONECT      MG     4 NB   ND   NA   NC
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H43    1 C4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT      H1     1 C15
CONECT      H5     1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     HAA2    1 CAA
CONECT     HAA1    1 CAA
CONECT      H6     1 CAB
CONECT      H3     1 CAB
CONECT      HAC    1 CAC
CONECT     HBA2    1 CBA
CONECT     HBA1    1 CBA
CONECT      H4     1 CBB
CONECT     HBB1    1 CBB
CONECT      H7     1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC3    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBD    1 CBD
CONECT     HED3    1 CED
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT      HHB    1 CHB
CONECT     HHC2    1 CHC
CONECT     HHD1    1 CHD
CONECT     HMA3    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA1    1 CMA
CONECT     HMB3    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB1    1 CMB
CONECT     HMC3    1 CMC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMD1    1 CMD
CONECT     HMD3    1 CMD
CONECT     HMD2    1 CMD
CONECT      H8     1 O1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
END   
HET    AOH            121
HETNAM     AOH 8(1)-OH-Chlorophyll aF
FORMUL      AOH    C50 H60 Mg1 N4 O6 2-

RESIDUE   AOI     51
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   C10  H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   C14  H14
CONECT      C9     4 C8   C10  C11  H15
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H20
CONECT      C15    4 C14  C16  H21  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13  H25  H26  H27
CONECT      C19    4 C10  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
END   
HET    AOI             51
HETSYN     AOI (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxya
HETSYN   2 AOI ndrostan-17-one
HETNAM     AOI Androsterone
FORMUL      AOI    C19 H30 O2

RESIDUE   AOJ     26
CONECT      N1     3 C4   C3   H4
CONECT      C4     3 N1   C1   O2
CONECT      C5     3 N2   C12  H5
CONECT      C6     3 C7   C9   N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C11  H8
CONECT      C10    3 C11  C9   H9
CONECT      F1     1 C11
CONECT      C11    3 C8   C10  F1
CONECT      C9     3 C6   C10  C12
CONECT      N2     3 C5   C6   H6
CONECT      C12    3 C5   C9   C1
CONECT      C1     4 C4   C12  C2   H1
CONECT      O2     1 C4
CONECT      C3     3 N1   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H3   H2
CONECT      H4     1 N1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H6     1 N2
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H2     1 C2
END   
HET    AOJ             26
HETNAM     AOJ (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
FORMUL      AOJ    C12 H9 F1 N2 O2

RESIDUE   AOK     55
CONECT      CL     1 C24
CONECT      C24    3 CL   C8   C23
CONECT      C8     3 C24  C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C23    3 C24  C11  H10
CONECT      C11    3 C23  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C12    4 C11  N    H13  H14
CONECT      N      3 C12  C13  H15
CONECT      C13    4 N    C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C22  H21
CONECT      C22    3 N2   C16  C21
CONECT      C16    3 C22  N1   C17
CONECT      N1     2 C15  C16
CONECT      C21    3 C22  C20  H23
CONECT      C20    3 C21  C18  H24
CONECT      C18    3 C20  C19  C17
CONECT      C19    4 C18  H25  H26  H27
CONECT      C17    3 C16  C18  H28
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C23
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N2
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C17
END   
HET    AOK             55
HETNAM     AOK ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5
HETNAM   2 AOK -methyl-1~{H}-benzimidazol-2-yl)ethanamine
FORMUL      AOK    C25 H26 Cl1 N3

RESIDUE   AOL     21
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C5     4 C4   C1   N5   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    AOL             21
HETNAM     AOL (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL
FORMUL      AOL    C5 H11 N1 O4

RESIDUE   AOM     53
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C10  C4   C6   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O3     2 C3   HO3
CONECT      O17    2 C17 HO17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      HO3    1 O3
CONECT     HO17    1 O17
END   
HET    AOM             53
HETNAM     AOM 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
FORMUL      AOM    C19 H32 O2

RESIDUE   AON     53
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C10  C4   C6   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O3     2 C3   HO3
CONECT      O17    2 C17 HO17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      HO3    1 O3
CONECT     HO17    1 O17
END   
HET    AON             53
HETNAM     AON 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
FORMUL      AON    C19 H32 O2

RESIDUE   AOO     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   O21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N11
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      N11    3 C6   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O21    2 C2   C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    AOO             32
HETSYN     AOO Atraton
HETNAM     AOO N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4
HETNAM   2 AOO -diamine
FORMUL      AOO    C9 H17 N5 O1

RESIDUE   AOP     25
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   O4   HN3
CONECT      O4     2 N3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AOP             25
HETNAM     AOP PENTYLOXYAMINO-ACETALDEHYDE
FORMUL      AOP    C7 H15 N1 O2

RESIDUE   AOQ     45
CONECT      O1     1 C1
CONECT      O2     1 C4
CONECT      C1     3 O1   C2   C9
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 O2   C3   C10
CONECT      C5     3 C6   C10  H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O6     2 C3   H5
CONECT      C11    4 C12  C16  H6   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  C14  C17  H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    4 C2   C11  C15  H15
CONECT      CL     1 C20
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 CL   C19  C21
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C17  C21  H19
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 O6
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
END   
HET    AOQ             45
HETSYN     AOQ Atovaquone
HETNAM     AOQ 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphtha
HETNAM   2 AOQ lene-1,4-dione
FORMUL      AOQ    C22 H19 Cl1 O3

RESIDUE   AOR     26
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD  HNE1 HNE2
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    AOR             26
HETNAM     AOR N~2~-ACETYL-L-ORNITHINE
FORMUL      AOR    C7 H14 N2 O3

RESIDUE   AOS     24
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AOS             24
HETNAM     AOS D-ALLOSE
FORMUL      AOS    C6 H12 O6

RESIDUE   AOT     19
CONECT      C1     3 N1   C2   C3
CONECT      N1     3 C1   C7   H1
CONECT      O1     1 C7
CONECT      C2     3 C1   C4   H2
CONECT      O2     1 C8
CONECT      O3     2 C8   H3
CONECT      C8     3 O2   O3   C7
CONECT      C7     3 N1   O1   C8
CONECT      C4     3 C2   C6   H4
CONECT      C6     3 C4   C5   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C1   C5   H7
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C3
END   
HET    AOT             19
HETNAM     AOT 2-oxidanylidene-2-phenylazanyl-ethanoic acid
FORMUL      AOT    C8 H7 N1 O3

RESIDUE   AOU     53
CONECT      C2     3 C6   C5   H1
CONECT      C8     3 C1   N1   H2
CONECT      C13    3 C4   C1   C9
CONECT      N2     2 O29  C34
CONECT      C4     3 C13  C40  H3
CONECT      C11    3 C3   C18  C9
CONECT      C1     3 C8   C13  C20
CONECT      C3     3 C11  C40  H4
CONECT      C6     3 C2   C15  H5
CONECT      C18    3 C11  C19  H6
CONECT      C21    3 C19  O30  O28
CONECT      C9     3 C13  C11  N1
CONECT      C19    3 C18  C21  H7
CONECT      O30    1 C21
CONECT      O28    2 C21  H8
CONECT      C40    3 C4   C3   H9
CONECT      N1     3 C8   C9   C33
CONECT      C33    4 N1   H10  H11  H12
CONECT      C20    3 C1   O27  C35
CONECT      O27    1 C20
CONECT      C35    3 C20  C36  C34
CONECT      C36    3 C35  C37  O29
CONECT      C37    4 C36  C39  C38  H13
CONECT      C39    4 C37  H14  H15  H16
CONECT      C38    4 C37  H17  H18  H19
CONECT      O29    2 N2   C36
CONECT      C34    3 N2   C35  C10
CONECT      C10    3 C34  C15  C14
CONECT      C15    3 C6   C10  CL1
CONECT      CL1    1 C15
CONECT      C5     3 C2   C14  H20
CONECT      C14    3 C10  C5   CL2
CONECT      CL2    1 C14
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 O28
CONECT      H9     1 C40
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C37
CONECT      H14    1 C39
CONECT      H15    1 C39
CONECT      H16    1 C39
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C5
END   
HET    AOU             53
HETNAM     AOU (2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-o
HETNAM   2 AOU xazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic 
HETNAM   3 AOU acid
FORMUL      AOU    C25 H20 Cl2 N2 O4

RESIDUE   AOV     49
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   VG
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O1G    1 VG
CONECT      O2G    2 VG  H2G1
CONECT      O3G    2 VG  H3G1
CONECT      O4G    2 VG  H4G1
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
CONECT     H2G1    1 O2G
CONECT     H3G1    1 O3G
CONECT     H4G1    1 O4G
END   
HET    AOV             49
HETNAM     AOV ADP ORTHOVANADATE
FORMUL      AOV    C10 H17 N5 O14 P2 V1

RESIDUE   AOW     55
CONECT      CL     1 C23
CONECT      C23    3 CL   C8   C22
CONECT      C8     3 C23  C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C22    3 C23  C11  H10
CONECT      C11    3 C22  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C12    4 C11  N    H13  H14
CONECT      N      3 C12  C13  H15
CONECT      C13    4 N    C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C21  H21
CONECT      C21    3 N2   C16  C20
CONECT      C16    3 C21  N1   C17
CONECT      N1     2 C15  C16
CONECT      C20    3 C21  N3   C19
CONECT      N3     3 C20  O1   O
CONECT      O1     1 N3
CONECT      O      2 N3   H16
CONECT      C19    3 C20  C18  H23
CONECT      C18    3 C19  C17  H24
CONECT      C17    3 C16  C18  H25
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C22
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N2
CONECT      H23    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C17
CONECT      H16    1 O
END   
HET    AOW             55
HETNAM     AOW [2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino
HETNAM   2 AOW ]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene
HETNAM   3 AOW -azanium
FORMUL      AOW    C24 H24 Cl1 N4 O2 1+

RESIDUE   AOX     51
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C10  H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C14  H13
CONECT      C9     4 C8   C10  C11  H14
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    3 C13  C16  O17
CONECT      C18    4 C13  H24  H25  H26
CONECT      C19    4 C10  H27  H28  H29
CONECT      O3     2 C3   H30
CONECT      O17    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 O3
END   
HET    AOX             51
HETSYN     AOX Epiandrosterone
HETNAM     AOX (3Beta,5alpha)-3-Hydroxyandrostan-17-one
FORMUL      AOX    C19 H30 O2

RESIDUE   AOY     28
CONECT      N1     3 C7   C2   H14
CONECT      C4     4 C5   O1   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C1   H5   H6
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C9   C11  H8
CONECT      C1     3 C6   C2   C3
CONECT      C2     3 N1   C1   H10
CONECT      C3     3 C1   O1   O2
CONECT      O1     2 C4   C3
CONECT      O2     1 C3
CONECT      C9     3 C8   C10  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C7   C11  H13
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H10    1 C2
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N1
END   
HET    AOY             28
HETNAM     AOY (3E)-3-[(phenylamino)methylidene]oxan-2-one
FORMUL      AOY    C12 H13 N1 O2

RESIDUE   AOZ     29
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   N    H1
CONECT      CB     4 CA   H2   H3   H4
CONECT      N      3 CA   CAI  H5
CONECT      CAI    4 N    CAE  CAK  H7
CONECT      CAE    3 CAI  OAB  OAF
CONECT      OAB    2 CAE  H8
CONECT      OAF    1 CAE
CONECT      CAK    4 CAI  CAL  H9   H10
CONECT      CAL    3 CAK  NAN  CAP
CONECT      NAN    2 CAL  CAQ
CONECT      CAP    3 CAL  NAQ  H12
CONECT      CAQ    3 NAN  NAQ  H13
CONECT      NAQ    3 CAP  CAQ  H14
CONECT      OXT    2 C    H15
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 N
CONECT      H7     1 CAI
CONECT      H8     1 OAB
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 NAQ
CONECT      H15    1 OXT
END   
HET    AOZ             29
HETNAM     AOZ Histopine
FORMUL      AOZ    C9 H13 N3 O4

RESIDUE    AP     28
CONECT      N1     3 C1   HN1  HN2
CONECT      C1     3 N1   C2   C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C11
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C12
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C12
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C11
CONECT      C11    3 C3A  C1A  C12
CONECT      C12    3 C5A  C8A  C11
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    AP              28
HETNAM     AP  N-1-AMINOPYRENE
FORMUL      AP     C16 H11 N1

RESIDUE   AP0     76
CONECT      O7N    2 C7N  HO7
CONECT      C7N    4 O7N  C8N  C3N  H7
CONECT      C8N    4 C7N  H81  H82  H83
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    4 C3N  C5N  H41  H42
CONECT      C5N    3 C4N  C6N  H5
CONECT      C6N    3 C5N  N1N  H6
CONECT      C2N    3 C3N  N1N  H2
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1'
CONECT      C2D    4 C1D  O2D  C3D  H14
CONECT      O2D    2 C2D  H15
CONECT      C3D    4 C2D  O3D  C4D  H12
CONECT      O3D    2 C3D  H13
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HO2
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11 H12X
CONECT      C4B    4 C5B  O4B  C3B  H3
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H4
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H8
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H111
CONECT      N1A    2 C6A  C2A
CONECT      HO7    1 O7N
CONECT      H7     1 C7N
CONECT      H81    1 C8N
CONECT      H82    1 C8N
CONECT      H83    1 C8N
CONECT      H41    1 C4N
CONECT      H42    1 C4N
CONECT      H5     1 C5N
CONECT      H6     1 C6N
CONECT      H2     1 C2N
CONECT      H1'    1 C1D
CONECT      H14    1 C2D
CONECT      H15    1 O2D
CONECT      H12    1 C3D
CONECT      H13    1 O3D
CONECT      H4'    1 C4D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      HO2    1 O2N
xxCONECT      H1     1 O2A
CONECT      H11    1 C5B
CONECT     H12X    1 C5B
CONECT      H3     1 C4B
CONECT      H4     1 C1B
CONECT      H2'    1 C2B
CONECT      H8     1 O2B
CONECT      H3'    1 C3B
CONECT      H9     1 O3B
CONECT      H10    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     H111    1 C2A
END   
HET    AP0             76
HETNAM     AP0 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED
FORMUL      AP0    C22 H32 N6 O14 P2

RESIDUE   AP1     97
CONECT      C1     3 C2   O43  O44
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O45
CONECT      C9     4 C8   C10  C46  H9
CONECT      C10    3 C9   C11  C47
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C12  C14  O48
CONECT      C14    3 C13  O15  C47
CONECT      O15    2 C14  C18
CONECT      C16    4 C46 H161 H162 H163
CONECT      O17    2 C12  C20
CONECT      C18    4 O15 H181 H182 H183
CONECT      C19    4 O48 H191 H192 H193
CONECT      C20    4 O17 H201 H202 H203
CONECT      C21    4 O50 H211 H212 H213
CONECT      C22    3 C23  C25  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C35  H24
CONECT      C25    3 C22  C26  C41
CONECT      C26    4 C25  C27  O43  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  O49
CONECT      C32    3 C31  C33  O50
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    3 C24  O36  C41
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      C41    3 C25  C35  H41
CONECT      C42    4 O49 H421 H422 H423
CONECT      N7     3 C2   C6   C8
CONECT      O43    2 C1   C26
CONECT      O44    1 C1
CONECT      O45    1 C8
CONECT      C46    4 C9   C16 H461 H462
CONECT      C47    3 C10  C14  H47
CONECT      O48    2 C13  C19
CONECT      O49    2 C31  C42
CONECT      O50    2 C21  C32
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 O40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
END   
HET    AP1             97
HETNAM     AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHO
HETNAM   2 AP1 XY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PH
HETNAM   3 AP1 ENOXY}-ACETIC ACID
FORMUL      AP1    C38 H47 N1 O11

RESIDUE   AP2     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      PA     4 C3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AP2             44
HETNAM     AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      AP2    C11 H17 N5 O9 P2

RESIDUE   AP3     37
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22  C9   C10
CONECT      O22    2 C21  HOM
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO
CONECT      N7     3 C3   C6   HN7
CONECT      C9     4 C21  H91  H92  H93
CONECT      C10    4 C21 H101 H102 H103
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      HOM    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO     1 O82
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AP3             37
HETNAM     AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-TH
HETNAM   2 AP3 IAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AP3    C11 H19 N1 O5 S1

RESIDUE   AP4     25
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   C13
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C10  HN8
CONECT      C10    3 N1   N8   C9
CONECT      C9     3 C4   N5   C10
CONECT      C11    4 C6   O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 N5   O12  O14
CONECT      O14    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    AP4             25
HETSYN     AP4 5,6-CYCLIC-TETRAHYDROPTERIDINE
HETNAM     AP4 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-
HETNAM   2 AP4 CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE
FORMUL      AP4    C8 H9 N5 O3

RESIDUE   AP5     86
CONECT      PA     4 O1A  O2A  O3A  O5F
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5J
CONECT      O1E    1 PE
CONECT      O2E    2 PE  HOE2
CONECT      O5F    2 PA   C5F
CONECT      C5F    4 O5F  C4F H51A H52A
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3A
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2A
CONECT      C1F    4 O4F  C2F  N9A  H1F
CONECT      N9A    3 C1F  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5J    2 PE   C5J
CONECT      C5J    4 O5J  C4J H51B H52B
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HO3B
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HO2B
CONECT      C1J    4 O4J  C2J  N9B  H1J
CONECT      N9B    3 C1J  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H61B H62B
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
xxCONECT     HOE2    1 O2E
CONECT     H51A    1 C5F
CONECT     H52A    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3A    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2A    1 O2F
CONECT      H1F    1 C1F
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51B    1 C5J
CONECT     H52B    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HO3B    1 O3J
CONECT      H2J    1 C2J
CONECT     HO2B    1 O2J
CONECT      H1J    1 C1J
CONECT      H8B    1 C8B
CONECT     H61B    1 N6B
CONECT     H62B    1 N6B
CONECT      H2B    1 C2B
END   
HET    AP5             86
HETNAM     AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE
FORMUL      AP5    C20 H29 N10 O22 P5

RESIDUE   AP6     32
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C9
CONECT      N4     3 C4  HN41 HN42
CONECT      C9     3 C4   C10  N5
CONECT      C10    3 N1   C9   N8
CONECT      N5     3 C9   C6   HN5
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C10  C7   HN8
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C16    3 C11  C15  H16
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    AP6             32
HETNAM     AP6 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
FORMUL      AP6    C12 H14 N6

RESIDUE   AP7     38
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C4   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5''  H5'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP3    2 P   HOP3
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    AP7             38
HETNAM     AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AP7    C10 H15 N5 O7 P1 1+

RESIDUE   AP8    177
CONECT      O13    1 C54
CONECT      C54    3 O13  C55  O3
CONECT      C55    4 C54  C56  N3   H55
CONECT      C56    4 C55  O14 H561 H562
CONECT      O14    2 C56  C57
CONECT      C57    4 O14 H573 H572 H571
CONECT      N3     3 C55  C59  C58
CONECT      C59    4 N3  H593 H592 H591
CONECT      C58    4 N3  H583 H582 H581
CONECT      O3     2 C54  C7
CONECT      C7     4 O3   C6   C8   H7
CONECT      C6     4 C7   C5   H62  H61
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C23
CONECT      C8     4 C7   C35  C9   H8
CONECT      C35    4 C8  H353 H352 H351
CONECT      C9     4 C8   O4   C10  H9
CONECT      O4     2 C9   HO4
CONECT      C10    4 C9   C36  C11  H10
CONECT      C36    4 C10 H363 H362 H361
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C13  C53
CONECT      C53    4 O5  H533 H532 H531
CONECT      C14    3 C13  C37  C15
CONECT      C37    4 C14 H373 H372 H371
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C38  C18  H17
CONECT      C38    4 C17 H383 H382 H381
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  O6   C20  H19
CONECT      O6     2 C19  C52
CONECT      C52    4 O6  H523 H522 H521
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 O2   C22  C24  H23
CONECT      C24    4 C23  C39  C25  H24
CONECT      C39    4 C24 H393 H392 H391
CONECT      C25    4 C24  O7   C26  H25
CONECT      O7     2 C25  HO7
CONECT      C26    4 C25  C40  C27  H26
CONECT      C40    4 C26 H403 H402 H401
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  O8   C30  H29
CONECT      O8     2 C29  C47
CONECT      C47    3 O8   C48  O12
CONECT      C48    4 C47  C49  N2   H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      N2     3 C48  C51  C50
CONECT      C51    4 N2  H513 H512 H511
CONECT      C50    4 N2  H503 H502 H501
CONECT      O12    1 C47
CONECT      C30    4 C29  C41  C31  H30
CONECT      C41    4 C30 H413 H412 H411
CONECT      C31    4 C30  O9   C32  H31
CONECT      O9     2 C31  C45
CONECT      C45    3 O9   O11  C46
CONECT      O11    1 C45
CONECT      C46    4 C45  H46 H462 H461
CONECT      C32    4 C31  C42  C33  H32
CONECT      C42    4 C32 H423 H422 H421
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  N1   H34
CONECT      N1     3 C34  C44  C43
CONECT      C44    4 N1  H443 H442 H441
CONECT      C43    3 N1   O10  H43
CONECT      O10    1 C43
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H573    1 C57
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H583    1 C58
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT      H7     1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H523    1 C52
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H393    1 C39
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT      H25    1 C25
CONECT      HO7    1 O7
CONECT      H26    1 C26
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H513    1 C51
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H503    1 C50
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT      H30    1 C30
CONECT     H413    1 C41
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT      H31    1 C31
CONECT      H46    1 C46
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H32    1 C32
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT      H43    1 C43
END   
HET    AP8            177
HETSYN     AP8 APLYRONINE A
HETNAM     AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,
HETNAM   2 AP8 9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[F
HETNAM   3 AP8 ORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC
HETNAM   4 AP8 -10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAME
HETNAM   5 AP8 THYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N
HETNAM   6 AP8 ,O-TRIMETHYLSERINATE
FORMUL      AP8    C59 H101 N3 O14

RESIDUE   AP9     54
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C12 H151 H152
CONECT      C12    4 C15  C13  N2   H12
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C16    4 C13 H161 H162 H163
CONECT      N2     3 C12  C2   HN2
CONECT      C2     3 N2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C9
CONECT      C9     4 N9   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   C1A  HN6
CONECT      C1A    3 N6   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  N10  C4A
CONECT      N10    3 C3A  H11 H12A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  CL1  C6A
CONECT      CL1    1 C5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      HO1    1 O1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN6    1 N6
CONECT      H2A    1 C2A
CONECT      H11    1 N10
CONECT     H12A    1 N10
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
END   
HET    AP9             54
HETSYN     AP9 AMINOPURVALANOL
HETNAM     AP9 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-
HETNAM   2 AP9 9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
FORMUL      AP9    C19 H26 Cl1 N7 O1

RESIDUE   APA     27
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   O2   C3   H11
CONECT      O2     2 C2   H12
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C4'  N1   N2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     2 C    HN2
CONECT      HXT    1 OXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C2
CONECT      H12    1 O2
END   
HET    APA             27
HETNAM     APA (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
FORMUL      APA    C10 H12 N2 O3

RESIDUE   APB     18
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3  HN11 HN12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    APB             18
HETNAM     APB M-AMINOPHENYLBORONIC ACID
FORMUL      APB    C6 H8 B1 N1 O2

RESIDUE   APC     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    APC             49
HETSYN     APC ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
HETNAM     APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      APC    C11 H18 N5 O12 P3

RESIDUE   APD     26
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   C5
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C5     4 CE2 H5C1 H5C2 H5C3
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      HXT    1 OXT
END   
HET    APD             26
HETNAM     APD 3-METHYLPHENYLALANINE
FORMUL      APD    C10 H13 N1 O2

RESIDUE   APE     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   NHO  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NHO    3 CA   C    HN
CONECT      C      3 NHO  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 NHO
CONECT      HXT    1 OXT
END   
HET    APE             25
HETNAM     APE (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID
FORMUL      APE    C9 H12 N2 O2

RESIDUE   APF     30
CONECT      CN2    4 CN1 HC21 HC22 HC23
CONECT      CN1    3 CN2  ON1  N3
CONECT      ON1    1 CN1
CONECT      N3     3 CN1  C3   HN3
CONECT      C3     4 N3   C2   C4   H3
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   F11  F12  F13
CONECT      C4     4 C3   CP1  H41  H42
CONECT      O2     1 C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT     HC21    1 CN2
CONECT     HC22    1 CN2
CONECT     HC23    1 CN2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
END   
HET    APF             30
HETNAM     APF 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACET
HETNAM   2 APF YL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
FORMUL      APF    C12 H12 F3 N1 O2

RESIDUE   APG     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C3   O17  C13  C14
CONECT      O17    2 C12 HO17
CONECT      C13    3 C12  O14  O15
CONECT      C14    4 C12 H141 H142 H143
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO17    1 O17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HO15    1 O15
END   
HET    APG             22
HETNAM     APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID)
FORMUL      APG    C9 H10 O3

RESIDUE   APH     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      HXT    1 OXT
END   
HET    APH             28
HETSYN     APH D-BETA(4-AMIDINOPHENYL)-ALANINE
HETNAM     APH P-AMIDINOPHENYL-3-ALANINE
FORMUL      APH    C10 H13 N3 O2

RESIDUE   API     27
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   N6   H6
CONECT      C7     3 C6   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      N2     3 C2  HN21 HN22
CONECT      N6     3 C6  HN61 HN62
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    API             27
HETNAM     API 2,6-DIAMINOPIMELIC ACID
FORMUL      API    C7 H14 N2 O4

RESIDUE   APJ     41
CONECT      N1     2 C9   C10
CONECT      N2     2 C9   C12
CONECT      N3     3 C10  C13  HN3
CONECT      N4     3 N5   C13  HN4
CONECT      N5     2 N4   C14
CONECT      N6     3 C9   C19  HN6
CONECT      N7     3 C22  C25  HN7
CONECT      N8     2 C21  C25
CONECT      C9     3 N1   N2   N6
CONECT      C10    3 N1   N3   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N2   C11  H12
CONECT      C13    3 N3   N4   C15
CONECT      C14    3 N5   C15  C16
CONECT      C15    3 C13  C14  H15
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C16  C17  H18 H18A
CONECT      C19    3 N6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N8   C20  C22
CONECT      C22    3 N7   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 N7   N8   H25
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HN4    1 N4
CONECT      HN7    1 N7
END   
HET    APJ             41
HETNAM     APJ N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazo
HETNAM   2 APJ l-5-yl)pyrimidine-2,4-diamine
FORMUL      APJ    C17 H16 N8

RESIDUE   APK     57
CONECT      O      1 C
CONECT      C      3 O    CA   HC
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   P    HZ
CONECT      P      4 NZ   O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HC     1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    APK             57
HETNAM     APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOS
HETNAM   2 APK PHORYL]ADENOSINE
FORMUL      APK    C16 H26 N7 O7 P1

RESIDUE   APL     33
CONECT      CN2    4 CN1 HC21 HC22 HC23
CONECT      CN1    3 CN2  ON1  N3
CONECT      ON1    1 CN1
CONECT      N3     3 CN1  C3   HN3
CONECT      C3     4 N3   C2   C4   H3
CONECT      C2     4 C3   C1   OY   OX
CONECT      C1     4 C2   F11  F12  F13
CONECT      C4     4 C3   CP1  H41  H42
CONECT      OY     2 C2   HY
CONECT      OX     2 C2   HX
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT     HC21    1 CN2
CONECT     HC22    1 CN2
CONECT     HC23    1 CN2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HY     1 OY
CONECT      HX     1 OX
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
END   
HET    APL             33
HETNAM     APL N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETA
HETNAM   2 APL MIDE
FORMUL      APL    C12 H14 F3 N1 O3

RESIDUE   APM     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CF     3 CE1  NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      HXT    1 OXT
END   
HET    APM             28
HETNAM     APM M-AMIDINOPHENYL-3-ALANINE
FORMUL      APM    C10 H13 N3 O2

RESIDUE   APN     37
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    APN             37
HETNAM     APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE
FORMUL      APN    C11 H16 N7 O3 1+

RESIDUE   APO     18
CONECT      C1     4 N2   C3   C6   HC1
CONECT      N2     3 C1  HN21 HN22
CONECT      C3     3 C1   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     4 C1   P7  HC61 HC62
CONECT      P7     4 C6   O8   O9   O10
CONECT      O8     2 P7   HO8
CONECT      O9     2 P7   HO9
CONECT      O10    1 P7
CONECT      HC1    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT      HO8    1 O8
xxCONECT      HO9    1 O9
END   
HET    APO             18
HETNAM     APO D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID
FORMUL      APO    C3 H8 N1 O5 P1

RESIDUE   APP     25
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      C2     4 N1   C'   C3   H2
CONECT      C'     3 C2   O1   O2
CONECT      O1     1 C'
CONECT      O2     2 C'   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    APP             25
HETNAM     APP 1-ACETYL-2-CARBOXYPIPERIDINE
FORMUL      APP    C8 H13 N1 O3

RESIDUE   APQ     34
CONECT      C10    4 C11  S1  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      S1     2 C10  C9
CONECT      C9     4 S1   C2   H91  H92
CONECT      C2     3 C9   C3   C1
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N1   N2
CONECT      N1     3 C8   C7  HN11
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   N4   C1
CONECT      N4     3 C6  HN41 HN42
CONECT      C1     3 C2   C6   H11
CONECT      N2     3 C8  HN21 HN22
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    APQ             34
HETNAM     APQ 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
FORMUL      APQ    C12 H16 N4 O1 S1

RESIDUE   APR     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H'1
CONECT      C2'    4 C1'  O2'  C3'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5R1 H5R2
CONECT      O4D    2 C1D  C4D
CONECT      O1D    2 C1D HOR1
CONECT      C1D    4 O4D  O1D  C2D HR'1
CONECT      O2D    2 C2D HOR2
CONECT      C2D    4 C1D  O2D  C3D HR'2
CONECT      O3D    2 C3D HOR3
CONECT      C3D    4 C2D  O3D  C4D HR'3
CONECT      C4D    4 C5D  O4D  C3D HR'4
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H'1    1 C1'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'4    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H5R1    1 C5D
CONECT     H5R2    1 C5D
CONECT     HOR1    1 O1D
CONECT     HR'1    1 C1D
CONECT     HOR2    1 O2D
CONECT     HR'2    1 C2D
CONECT     HOR3    1 O3D
CONECT     HR'3    1 C3D
CONECT     HR'4    1 C4D
END   
HET    APR             59
HETNAM     APR ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      APR    C15 H23 N5 O14 P2

RESIDUE   APS     25
CONECT      C7     4 C8   N4   H72  H71
CONECT      C8     4 C7   O1   C9   H8
CONECT      O1     2 C8   H1
CONECT      C9     4 C8   H93  H92  H91
CONECT      C4     3 C3   N4   N1
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C3   N2   N5
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1  H1C1
CONECT      N5     3 C2   H52  H51
CONECT      N4     3 C7   C4   C6
CONECT      N3     2 C3   C6
CONECT      C6     3 N4   N3   H6
CONECT      N1     2 C4   C1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H1     1 O1
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H1C1    1 C1
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT      H6     1 C6
END   
HET    APS             25
HETNAM     APS 9-HYDROXYPROPYLADENINE, S-ISOMER
FORMUL      APS    C8 H11 N5 O1

RESIDUE   APT     36
CONECT      C8     4 C13  N4   H82  H81
CONECT      N9     2 C9   C14
CONECT      C9     3 N9   N3   C12
CONECT      N3     3 C9   C10  H3
CONECT      C10    3 N3   N2   N1
CONECT      N2     3 C10  H21  H22
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   O6   C12
CONECT      O6     2 C11  HO6
CONECT      C12    3 C9   C11  N7
CONECT      N7     2 C12  C13
CONECT      C13    3 C8   N7   C14
CONECT      C14    3 N9   C13  H9
CONECT      N4     3 C8   C6   HN4
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N4   C1   C5
CONECT      C7     3 C3   O2   O3
CONECT      O2     2 C7   HO2
CONECT      O3     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      HO6    1 O6
CONECT      H9     1 C14
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    APT             36
HETSYN     APT PTERIC ACID
HETNAM     APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PT
HETNAM   2 APT ERIDIN-1-IUM
FORMUL      APT    C14 H13 N6 O3 1+

RESIDUE   APU     68
CONECT      PA     4 O1A  O2A  O3B  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 C5B HO5A
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 PA   C3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  PU
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 C4D  O5D H51U H52U
CONECT      PU     4 O3D  O1X  O2X  O3X
CONECT      O1X    1 PU
CONECT      O2X    2 PU  HO2U
CONECT      O3X    2 PU  HO3U
xxCONECT     HOA2    1 O2A
CONECT     HO5A    1 O5B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     H51U    1 C5D
CONECT     H52U    1 C5D
xxCONECT     HO2U    1 O2X
xxCONECT     HO3U    1 O3X
END   
HET    APU             68
HETNAM     APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
FORMUL      APU    C19 H25 N7 O15 P2

RESIDUE   APV     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  N29  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C16  C30
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  H32
CONECT      C33    4 C32  O32 H331 H332
CONECT      O42    1 C31
CONECT      O32    2 C33  HA
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H16    1 C16
CONECT      H20    1 O20
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HA     1 O32
CONECT      H43    1 O43
END   
HET    APV             43
HETSYN     APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
HETNAM     APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-
HETNAM   2 APV OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACI
HETNAM   3 APV D
FORMUL      APV    C13 H19 N3 O7 S1

RESIDUE   APW     42
CONECT      MG     2 O2A  O2B
CONECT      O2A    2 MG   PA
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    1 PB
CONECT      O2B    2 MG   PB
CONECT      N3B    3 PB  H3B1 H3B2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H3B1    1 N3B
CONECT     H3B2    1 N3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    APW             42
HETSYN     APW MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
HETNAM     APW {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(H
HETNAM   2 APW YDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM
FORMUL      APW    C10 H14 Mg1 N6 O9 P2

RESIDUE   APX     69
CONECT      PM     4 O6M  O7M  O3N  O5M
CONECT      O6M    1 PM
CONECT      O7M    2 PM  HOM7
CONECT      O3N    2 PM   PA
CONECT      O5M    2 PM   C5M
CONECT      C5M    4 O5M  C4M H5M2 H5M1
CONECT      C4M    4 C5M  O4M  C3M  H4M
CONECT      O4M    2 C4M  C1M
CONECT      C3M    4 C4M  O3M  C2M  H3M
CONECT      O3M    2 C3M H3O1
CONECT      C2M    4 C3M  O2M  C1M  H2M
CONECT      O2M    2 C2M H2O1
CONECT      C1M    4 O4M  C2M  O1N  H1M
CONECT      O1N    2 C1M  H1N
CONECT      PA     4 O3N  O6B  O7B  O5B
CONECT      O6B    1 PA
CONECT      O7B    2 PA  HOB7
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B2 H5B1
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B H3O2
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    4 C4A  C2A  H3A HN3A
CONECT      C2A    4 N3A  N1A HC2A  H2A
CONECT      N1A    3 C2A  C6A  H1A
CONECT      C6A    4 N1A  C5A  N6A HC6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A H6A2 H6A1
CONECT      P2     4 O2B  OP1  OP2  OP3
CONECT      OP1    1 P2
CONECT      OP2    2 P2  HOP2
CONECT      OP3    2 P2  HOP3
CONECT     HC2A    1 C2A
xxCONECT     HOM7    1 O7M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H4M    1 C4M
CONECT      H3M    1 C3M
CONECT     H3O1    1 O3M
CONECT      H2M    1 C2M
CONECT     H2O1    1 O2M
CONECT      H1M    1 C1M
CONECT      H1N    1 O1N
xxCONECT     HOB7    1 O7B
CONECT     H5B2    1 C5B
CONECT     H5B1    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H3O2    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H3A    1 N3A
CONECT     HN3A    1 N3A
CONECT      H2A    1 C2A
CONECT      H1A    1 N1A
CONECT     HC6A    1 C6A
CONECT      H8A    1 C8A
CONECT     H6A2    1 N6A
CONECT     H6A1    1 N6A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    APX             69
HETNAM     APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
FORMUL      APX    C15 H29 N5 O17 P3 1+

RESIDUE   APY     16
CONECT      N      3 CM   HN1  HN2
CONECT      CM     4 N    C2   HM1  HM2
CONECT      C2     3 CM   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    APY             16
HETNAM     APY 2-AMINOMETHYL-PYRIDINE
FORMUL      APY    C6 H8 N2

RESIDUE   APZ     20
CONECT      N10    3 C5   N7   H10
CONECT      C5     3 N10  O11  C2
CONECT      O11    1 C5
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C12  H6
CONECT      C12    3 C6   C9   H12
CONECT      C9     3 C12  C4   N13
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O8   N7
CONECT      O8     1 C3
CONECT      N7     3 N10  C3   H7
CONECT      N13    3 C9  H131 H132
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    APZ             20
HETNAM     APZ 4-AMINOPHTHALHYDRAZIDE
FORMUL      APZ    C8 H7 N3 O2

RESIDUE   AQ0     41
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C9   C4
CONECT      C9     3 C3   O    C8
CONECT      C10    3 C11  O1   C8
CONECT      C13    4 C14  C18  C12  H2
CONECT      C14    4 C13  C15  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C16    4 C15  C17  N    H7
CONECT      C4     3 C3   C5   H8
CONECT      C6     3 C2   C7   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C13  C17  H12  H13
CONECT      N2     1 N1
CONECT      N1     2 N2   N
CONECT      N      2 C16  N1
CONECT      C12    3 C13  O    C11
CONECT      O      2 C9   C12
CONECT      C5     3 C4   C    H15
CONECT      C      3 C1   C5   H16
CONECT      C11    3 C10  C12  H17
CONECT      O1     1 C10
CONECT      C8     3 C9   C10  C7
CONECT      C7     3 C6   C8   H18
CONECT      H1     1 C1
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H15    1 C5
CONECT      H16    1 C
CONECT      H17    1 C11
CONECT      H18    1 C7
END   
HET    AQ0             41
HETNAM     AQ0 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
FORMUL      AQ0    C19 H17 N3 O2

RESIDUE   AQ1     32
CONECT      N1     2 C6   C3
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N    O
CONECT      C6     3 N1   N2   N
CONECT      C7     3 C8   C12  N2
CONECT      C8     3 C7   C9   H2
CONECT      C10    3 C11  C9   H3
CONECT      F      1 C12
CONECT      C12    3 C7   F    C11
CONECT      C11    3 C10  C12  H4
CONECT      C9     3 C8   C10  H5
CONECT      N2     3 C6   C7   H6
CONECT      N      3 C5   C6   H7
CONECT      O      1 C5
CONECT      C3     3 N1   C4   C2
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     4 C2   C    H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 N2
CONECT      H7     1 N
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    AQ1             32
HETNAM     AQ1 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
FORMUL      AQ1    C13 H14 F1 N3 O1

RESIDUE   AQ2     55
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C04  H02
CONECT      C03    4 C02 H031 H032 H033
CONECT      C04    3 C02  C05  N02
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  C10
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  N01  H09
CONECT      N01    2 C09  C10
CONECT      C10    3 C06  N01  N02
CONECT      N02    3 C04  C10  HA
CONECT      C11    3 C07  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S01
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S01    4 C14  O01  O02  N1
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N1     3 S01  C17  H1
CONECT      C17    4 N1   C18  C1   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  S   H191 H192
CONECT      S      4 C19  O03  O1   C20
CONECT      O03    1 S
CONECT      O1     1 S
CONECT      C20    4 S    C1  H201 H202
CONECT      C1     4 C17  C20 H11C H12C
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H05    1 C05
CONECT      HA     1 N02
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 N1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    AQ2             55
HETNAM     AQ2 N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-met
HETNAM   2 AQ2 hylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonam
HETNAM   3 AQ2 ide
FORMUL      AQ2    C21 H25 N3 O4 S2

RESIDUE   AQ3     51
CONECT      O      2 C2   H1
CONECT      C2     3 O    C3   C1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   N
CONECT      N      3 C1   CB   H6
CONECT      O3P    2 P    H7
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H8
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C51  H9   H10
CONECT      C51    3 C5A  C61  C41
CONECT      C61    3 C51  N1   H11
CONECT      N1     2 C61  C21
CONECT      C41    3 C51  C31  C4A
CONECT      C31    3 C41  O3   C21
CONECT      O3     2 C31  H12
CONECT      C21    3 N1   C31  C2A
CONECT      C2A    4 C21  H13  H14  H15
CONECT      C4A    4 C41  N2   H16  H17
CONECT      N2     3 C4A  CA   H18
CONECT      CA     4 N2   C    CB   H20
CONECT      C      3 CA   O1   OXT
CONECT      O1     2 C    H21
CONECT      OXT    1 C
CONECT      CB     4 N    CA   H22  H23
CONECT      H1     1 O
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 N
xxCONECT      H7     1 O3P
xxCONECT      H8     1 O2P
CONECT      H9     1 C5A
CONECT      H10    1 C5A
CONECT      H11    1 C61
CONECT      H12    1 O3
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C2A
CONECT      H16    1 C4A
CONECT      H17    1 C4A
CONECT      H18    1 N2
CONECT      H20    1 CA
CONECT      H21    1 O1
CONECT      H22    1 CB
CONECT      H23    1 CB
END   
HET    AQ3             51
HETNAM     AQ3 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 AQ3 4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
FORMUL      AQ3    C17 H22 N3 O8 P1

RESIDUE   AQ4     52
CONECT      C1     2 C2   H1
CONECT      C2     2 C1   C3
CONECT      C3     3 C2   C4   C22
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   C20
CONECT      N1     3 C5   C6   H3
CONECT      C6     3 N1   C7   N3
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   O1   C13
CONECT      O1     2 C9   C10
CONECT      C10    4 O1   C11  H5   H6
CONECT      C11    4 C10  O2   H7   H8
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   H9   H10  H11
CONECT      C13    3 C9   O3   C17
CONECT      O3     2 C13  C14
CONECT      C14    4 O3   C15  H12  H13
CONECT      C15    4 C14  O4   H14  H15
CONECT      O4     2 C15  C16
CONECT      C16    4 O4   H16  H17  H18
CONECT      C17    3 C13  C18  H19
CONECT      C18    3 C7   C17  N2
CONECT      N2     2 C18  C19
CONECT      C19    3 N2   N3   H20
CONECT      N3     2 C6   C19
CONECT      C20    3 C5   C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C3   C21  H23
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
END   
HET    AQ4             52
HETSYN     AQ4 ERLOTINIB
HETNAM     AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLP
HETNAM   2 AQ4 HENYL)AMINE
FORMUL      AQ4    C22 H23 N3 O4

RESIDUE   AQ5     50
CONECT      C4     3 C5   N3   CAB
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAV    4 CAW  CAO  H3   H4
CONECT      CAW    4 CAV  CAX  H5   H6
CONECT      CAX    4 CAW  CAY  H7   H8
CONECT      CAY    4 CAX  NAZ  H9   H10
CONECT      NAZ    3 CAY  CAO  H11
CONECT      CAO    4 CAV  NAZ  CAP  CAN
CONECT      CAP    4 CAO  NAK  H13  H14
CONECT      CAN    4 CAO  CAM  H15  H16
CONECT      CAM    4 CAN  CAL  H17  H18
CONECT      CAL    4 CAM  NAK  H19  H20
CONECT      NAK    3 CAP  CAL  CAG
CONECT      CAG    3 NAK  CAF  CAH
CONECT      CAF    3 CAG  CAE  CAB
CONECT      CAH    3 CAG  CAI  H21
CONECT      CAI    3 CAH  NAJ  H22
CONECT      NAJ    2 CAI  CAE
CONECT      CAE    3 CAF  NAJ  NAD
CONECT      NAD    3 CAE  CAC  H23
CONECT      CAC    3 NAD  CAB  H24
CONECT      CAB    3 C4   CAF  CAC
CONECT      C2     3 N1   N3   H25
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 NAZ
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAH
CONECT      H22    1 CAI
CONECT      H23    1 NAD
CONECT      H24    1 CAC
CONECT      H25    1 C2
END   
HET    AQ5             50
HETNAM     AQ5 (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin
HETNAM   2 AQ5 -4-yl)-1,8-diazaspiro[5.5]undecane
FORMUL      AQ5    C20 H24 N6

RESIDUE   AQ6     71
CONECT      CBG    4 CBK  CAX  H1   H2
CONECT      CBK    4 CBG  CBM  H3   H4
CONECT      CBM    4 CBK  CBL  H5   H6
CONECT      CBL    4 CBM  CBH  H7   H8
CONECT      CBH    4 CBL  CAX  H9   H10
CONECT      CAX    4 CBG  CBH  NAN  H11
CONECT      NAN    3 CAX  CAU  CAV
CONECT      CAU    4 NAN  CAT  H13  H14
CONECT      CAT    4 CAU  NAM  H15  H16
CONECT      CAV    4 NAN  CAS  H17  H18
CONECT      CAS    4 CAV  NAM  H19  H20
CONECT      NAM    3 CAT  CAS  CAE
CONECT      CAE    3 NAM  CAI  CAC
CONECT      CAI    3 CAE  CAF  H21
CONECT      CAC    3 CAE  NAH  CAA
CONECT      NAH    3 CAC  H22  H23
CONECT      CAA    3 CAC  CAD  CAB
CONECT      CAD    3 CAA  OAJ  CAK
CONECT      OAJ    1 CAD
CONECT      CAK    3 CAD  CBE  CAL
CONECT      CBE    3 CAK  CBJ  H24
CONECT      CBJ    3 CBE  CBI  H25
CONECT      CBI    3 CBJ  CBF  H26
CONECT      CBF    3 CBI  CAL  H27
CONECT      CAL    3 CAK  CBF  CAG
CONECT      CAG    3 CAL  OAQ  CAB
CONECT      OAQ    1 CAG
CONECT      CAB    3 CAA  CAG  CAF
CONECT      CAF    3 CAI  CAB  NAO
CONECT      NAO    3 CAF  CAY  H28
CONECT      CAY    3 NAO  CBD  CBC
CONECT      CBD    3 CAY  CBA  H29
CONECT      CBA    3 CBD  CAR  H30
CONECT      CAR    3 CBA  CAP  CAZ
CONECT      CAP    3 CAR  OAW  OBB
CONECT      OAW    1 CAP
CONECT      OBB    2 CAP  H31
CONECT      CAZ    3 CAR  CBC  H32
CONECT      CBC    3 CAY  CAZ  H33
CONECT      H1     1 CBG
CONECT      H2     1 CBG
CONECT      H3     1 CBK
CONECT      H4     1 CBK
CONECT      H5     1 CBM
CONECT      H6     1 CBM
CONECT      H7     1 CBL
CONECT      H8     1 CBL
CONECT      H9     1 CBH
CONECT      H10    1 CBH
CONECT      H11    1 CAX
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAT
CONECT      H16    1 CAT
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 CAS
CONECT      H20    1 CAS
CONECT      H21    1 CAI
CONECT      H22    1 NAH
CONECT      H23    1 NAH
CONECT      H24    1 CBE
CONECT      H25    1 CBJ
CONECT      H26    1 CBI
CONECT      H27    1 CBF
CONECT      H28    1 NAO
CONECT      H29    1 CBD
CONECT      H30    1 CBA
CONECT      H31    1 OBB
CONECT      H32    1 CAZ
CONECT      H33    1 CBC
END   
HET    AQ6             71
HETNAM     AQ6 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(ox
HETNAM   2 AQ6 idanylidene)anthracen-1-yl]amino]benzoic acid
FORMUL      AQ6    C31 H32 N4 O4

RESIDUE   AQ7     38
CONECT      C9     3 C10  N1   O2
CONECT      C8     4 N1   C4   H1   H2
CONECT      C10    4 C9   C11  H3   H4
CONECT      C11    4 C10  H5   H6   H7
CONECT      N1     3 C9   C8   C7
CONECT      C3     3 C4   N    O1
CONECT      C4     4 C8   C3   C5   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      N      3 C3   CA   H11
CONECT      CA     4 N    C    CB   H12
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   H14  H15  H16
CONECT      C6     4 C5   C7   H17  H18
CONECT      C7     4 N1   C6   H19  H20
CONECT      O1     1 C3
CONECT      O2     1 C9
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 N
CONECT      H12    1 CA
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    AQ7             38
HETSYN     AQ7 N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bou
HETSYN   2 AQ7 nd form
HETNAM     AQ7 N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine
FORMUL      AQ7    C12 H20 N2 O4

RESIDUE   AQ8     56
CONECT      CL     1 C24
CONECT      C24    3 CL   C8   C23
CONECT      C8     3 C24  C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C23    3 C24  C11  H10
CONECT      C11    3 C23  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C12    4 C11  N    H13  H14
CONECT      N      3 C12  C13  H15
CONECT      C13    4 N    C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C22  H21
CONECT      C22    3 N2   C16  C21
CONECT      C16    3 C22  N1   C17
CONECT      N1     2 C15  C16
CONECT      C21    3 C22  C20  H23
CONECT      C20    3 C21  C19  H24
CONECT      C19    3 C20  C17  H25
CONECT      C17    3 C16  C19  O
CONECT      O      2 C17  C18
CONECT      C18    4 O    H26  H27  H28
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C23
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N2
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
END   
HET    AQ8             56
HETNAM     AQ8 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4
HETNAM   2 AQ8 -methoxy-1~{H}-benzimidazol-2-yl)ethanamine
FORMUL      AQ8    C25 H26 Cl1 N3 O1

RESIDUE   AQ9     95
CONECT      C19    3 C46  H1   H2
CONECT      C18    4 C10  C12  C46  O19
CONECT      C17    4 C9   C46  H3   H4
CONECT      C1     4 O5   O1   C2   H5
CONECT      C3     4 C4   O3   C2   H6
CONECT      C5     4 C6   C4   O5   H7
CONECT      C15    3 O1   O    C42
CONECT      C14    4 C42  H8   H9   H10
CONECT      C7     4 C9   C33  H11  H12
CONECT      C6     4 C5   O6   H13  H14
CONECT      C9     4 C17  C7   C10  C8
CONECT      C10    4 C18  C9   H15  H16
CONECT      C12    4 C18  C39  H17  H18
CONECT      C11    4 O51  C21  O19  H19
CONECT      O6     2 C6   H20
CONECT      C4     4 C3   C5   O4   H21
CONECT      O4     2 C4   H22
CONECT      O3     2 C3   H23
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   C15
CONECT      C2     4 C1   C3   O2   H24
CONECT      O2     2 C2   H25
CONECT      O61    2 C61  H26
CONECT      C61    4 O61  C51  H27  H28
CONECT      C51    4 C61  C71  O51  H29
CONECT      C71    4 C51  O41  C31  H30
CONECT      O41    2 C71  H31
CONECT      C31    4 C71  O31  C21  H32
CONECT      O31    2 C31  H33
CONECT      O51    2 C11  C51
CONECT      C21    4 C11  C31  O21  H34
CONECT      O21    2 C21  H35
CONECT      O      1 C15
CONECT      C42    4 C15  C14  C41  C43
CONECT      C41    4 C42  C40  H36  H37
CONECT      C43    4 C42  C33  C44  H38
CONECT      C33    4 C7   C43  H39  H40
CONECT      C46    3 C19  C18  C17
CONECT      C39    4 C12  C8   H41  H42
CONECT      C8     4 C9   C39  C44  H43
CONECT      C44    4 C43  C8   C16  C45
CONECT      C16    4 C44  H44  H45  H46
CONECT      C45    4 C44  C40  H47  H48
CONECT      C40    4 C41  C45  H49  H50
CONECT      O19    2 C18  C11
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 O6
CONECT      H21    1 C4
CONECT      H22    1 O4
CONECT      H23    1 O3
CONECT      H24    1 C2
CONECT      H25    1 O2
CONECT      H26    1 O61
CONECT      H27    1 C61
CONECT      H28    1 C61
CONECT      H29    1 C51
CONECT      H30    1 C71
CONECT      H31    1 O41
CONECT      H32    1 C31
CONECT      H33    1 O31
CONECT      H34    1 C21
CONECT      H35    1 O21
CONECT      H36    1 C41
CONECT      H37    1 C41
CONECT      H38    1 C43
CONECT      H39    1 C33
CONECT      H40    1 C33
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C8
CONECT      H44    1 C16
CONECT      H45    1 C16
CONECT      H46    1 C16
CONECT      H47    1 C45
CONECT      H48    1 C45
CONECT      H49    1 C40
CONECT      H50    1 C40
END   
HET    AQ9             95
HETSYN     AQ9 Rubusoside
HETNAM     AQ9 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyr
HETNAM   2 AQ9 anosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose
FORMUL      AQ9    C32 H50 O13

RESIDUE   AQA     20
CONECT      O6A    1 C6
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    2 C6  HO6B
CONECT      C5     3 C6   O5   C4
CONECT      O5     2 C5   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT     HO6B    1 O6B
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO1    1 O1
END   
HET    AQA             20
HETSYN     AQA 4-deoxy-beta-L-threo-hex-4-enuronic acid; 4-deoxy-L-thr
HETSYN   2 AQA eo-hex-4-enuronic acid; 4-deoxy-threo-hex-4-enuronic ac
HETSYN   3 AQA id
HETNAM     AQA 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid
FORMUL      AQA    C6 H8 O6

RESIDUE   AQB     86
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAR
CONECT      C5     3 C4   C6   CAU
CONECT      C6     3 N1   C5   NBE
CONECT      CAA    4 NBR  HAA HAAA HAAB
CONECT      CAB    4 NBR  HAB HABA HABB
CONECT      CAC    4 CBT  HAC HACA HACB
CONECT      CAD    4 CBT  HAD HADA HADB
CONECT      CAE    4 CBT  HAE HAEA HAEB
CONECT      NAF    3 CBH HNAF HNAA
CONECT      OAG    1 CBF
CONECT      OAH    1 CBG
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CBH  HAJ
CONECT      CAK    3 CAI  CBL  HAK
CONECT      CAL    3 CAN  CBI  HAL
CONECT      CAM    3 CAO  CBI  HAM
CONECT      CAN    3 CAL  CBJ  HAN
CONECT      CAO    3 CAM  CBJ  HAO
CONECT      CAP    3 CAR  CBK  HAP
CONECT      CAR    3 C4   CAP  HAR
CONECT      CAS    3 CBH  CBL  HAS
CONECT      CAT    3 CBM  CBN  HAT
CONECT      CAU    3 C5   CBK  HAU
CONECT      CAV    4 CAW  CAX  HAV HAVA
CONECT      CAW    4 CAV  CBF  HAW HAWA
CONECT      CAX    4 CAV  NBR  HAX HAXA
CONECT      NBA    2 CBM  NBS
CONECT      NBB    3 CBF  CBK HNBB
CONECT      NBC    3 CBG  CBI HNBC
CONECT      NBD    3 CBG  CBN HNBD
CONECT      NBE    3 C6   CBJ HNBE
CONECT      CBF    3 OAG  CAW  NBB
CONECT      CBG    3 OAH  NBC  NBD
CONECT      CBH    3 NAF  CAJ  CAS
CONECT      CBI    3 CAL  CAM  NBC
CONECT      CBJ    3 CAN  CAO  NBE
CONECT      CBK    3 CAP  CAU  NBB
CONECT      CBL    3 CAK  CAS  NBS
CONECT      CBM    3 CAT  NBA  CBT
CONECT      CBN    3 CAT  NBD  NBS
CONECT      NBR    3 CAA  CAB  CAX
CONECT      NBS    3 NBA  CBL  CBN
CONECT      CBT    4 CAC  CAD  CAE  CBM
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HNBB    1 NBB
CONECT     HNBC    1 NBC
CONECT     HNBE    1 NBE
CONECT     HNBD    1 NBD
END   
HET    AQB             86
HETNAM     AQB N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5
HETNAM   2 AQB -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(di
HETNAM   3 AQB methylamino)butanamide
FORMUL      AQB    C34 H40 N10 O2

RESIDUE   AQC     28
CONECT      C4A    3 C1A  C10  C4
CONECT      C1A    3 C4A  C9   C1
CONECT      C9     3 C1A  C8A  O9
CONECT      C8A    3 C9   C5A  C8
CONECT      C5A    3 C8A  C10  C5
CONECT      C10    3 C4A  C5A  O10
CONECT      C4     3 C4A  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C1L
CONECT      C1     3 C1A  C2   H1
CONECT      C8     3 C8A  C7   H8
CONECT      C5     3 C5A  C6   H5
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C1L    3 C2   N2'  O1L
CONECT      N2'    3 C1L HN2' HN2A
CONECT      O9     1 C9
CONECT      O10    1 C10
CONECT      O1L    1 C1L
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
END   
HET    AQC             28
HETNAM     AQC 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
FORMUL      AQC    C15 H9 N1 O3

RESIDUE   AQD     53
CONECT      CAB    4 OAR  H1   H2   H3
CONECT      OAR    2 CAB  CAW
CONECT      CAW    3 OAR  CAK  CAX
CONECT      CAK    3 CAW  CAV  H4
CONECT      CAV    3 CAK  NAP  CAU
CONECT      NAP    3 CAV  CAA  H5
CONECT      CAA    4 NAP  H6   H7   H8
CONECT      CAU    3 CAV  CLA  CAL
CONECT      CLA    1 CAU
CONECT      CAL    3 CAU  CAX  H9
CONECT      CAX    3 CAW  CAL  CAS
CONECT      CAS    3 CAX  OAD  NAQ
CONECT      OAD    1 CAS
CONECT      NAQ    3 CAS  CAZ  H10
CONECT      CAZ    4 NAQ  CAY  CAM  H11
CONECT      CAY    4 CAZ  CAC  NBA  H12
CONECT      CAC    4 CAY  H13  H14  H15
CONECT      CAM    4 CAZ  CAN  H16  H17
CONECT      CAN    4 CAM  NBA  H18  H19
CONECT      NBA    3 CAY  CAN  CAO
CONECT      CAO    4 NBA  CAT  H21  H22
CONECT      CAT    3 CAO  CAI  CAJ
CONECT      CAI    3 CAT  CAG  H23
CONECT      CAG    3 CAI  CAF  H24
CONECT      CAF    3 CAG  CAH  H25
CONECT      CAH    3 CAF  CAJ  H26
CONECT      CAJ    3 CAT  CAH  H27
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 NAP
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAL
CONECT      H10    1 NAQ
CONECT      H11    1 CAZ
CONECT      H12    1 CAY
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 CAI
CONECT      H24    1 CAG
CONECT      H25    1 CAF
CONECT      H26    1 CAH
CONECT      H27    1 CAJ
END   
HET    AQD             53
HETSYN     AQD N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2
HETSYN   2 AQD -methoxy-4-(methylamino)benzamide
HETNAM     AQD Nemonapride
FORMUL      AQD    C21 H26 Cl1 N3 O2

RESIDUE   AQE     48
CONECT      NAN    2 CAM  CAJ
CONECT      CAM    3 NAN  CAL  H1
CONECT      CAL    3 CAM  SAK  H2
CONECT      SAK    2 CAL  CAJ
CONECT      CAJ    3 NAN  SAK  CAA
CONECT      CAA    3 CAJ  CAE  CAB
CONECT      CAE    3 CAA  CAD  CAF
CONECT      CAB    3 CAA  NAC  H3
CONECT      NAC    3 CAB  CAD  H4
CONECT      CAD    3 CAE  NAC  NAI
CONECT      NAI    2 CAD  CAH
CONECT      CAH    3 NAI  CAG  H5
CONECT      CAG    3 CAH  CAF  H6
CONECT      CAF    3 CAE  CAG  NAO
CONECT      NAO    3 CAF  CAY  CAP
CONECT      CAY    4 NAO  CAS  H7   H8
CONECT      CAP    4 NAO  CAQ  H9   H10
CONECT      CAQ    4 CAP  CAR  H11  H12
CONECT      CAR    4 CAQ  CAS  H13  H14
CONECT      CAS    4 CAY  CAR  CAX  NAT
CONECT      CAX    4 CAS  CAW  H15  H16
CONECT      CAW    4 CAX  CAV  H17  H18
CONECT      CAV    4 CAW  CAU  H19  H20
CONECT      CAU    4 CAV  NAT  H21  H22
CONECT      NAT    3 CAS  CAU  H23
CONECT      H1     1 CAM
CONECT      H2     1 CAL
CONECT      H3     1 CAB
CONECT      H4     1 NAC
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAX
CONECT      H16    1 CAX
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 NAT
END   
HET    AQE             48
HETNAM     AQE 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-py
HETNAM   2 AQE rrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
FORMUL      AQE    C19 H23 N5 S1

RESIDUE   AQG     61
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     2 C6   C2
CONECT      N2     3 C2   CAX  H2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N2   N3
CONECT      CAA    4 CAL  H3   H4   H5
CONECT      CAB    4 CAM  H6   H7   H8
CONECT      CAD    3 CAF  CAX  H9
CONECT      CAE    3 CAG  CAX  H10
CONECT      CAF    3 CAD  CAY  H11
CONECT      CAG    3 CAE  CAY  H12
CONECT      CAI    4 CAJ  CAK  H13  H14
CONECT      CAJ    4 CAI  CAN  H15  H16
CONECT      CAK    4 CAI  CAO  H17  H18
CONECT      CAL    4 CAA  NBE  H19  H20
CONECT      CAM    4 CAB  NBE  H21  H22
CONECT      CAN    4 CAJ  CBD  H23  H24
CONECT      CAO    4 CAK  CBD  H25  H26
CONECT      CAP    4 CBD  O6   H27  H28
CONECT      CAW    3 CAY  NBE  OAC
CONECT      CAX    3 N2   CAD  CAE
CONECT      CAY    3 CAF  CAG  CAW
CONECT      CBD    4 CAN  CAO  CAP  H29
CONECT      N7     3 C5   C8   H30
CONECT      N9     2 C4   C8
CONECT      NBE    3 CAL  CAM  CAW
CONECT      O6     2 C6   CAP
CONECT      OAC    1 CAW
CONECT      H1     1 C8
CONECT      H2     1 N2
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAP
CONECT      H28    1 CAP
CONECT      H29    1 CBD
CONECT      H30    1 N7
END   
HET    AQG             61
HETNAM     AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diet
HETNAM   2 AQG hylbenzamide
FORMUL      AQG    C23 H30 N6 O2

RESIDUE   AQH     67
CONECT      PA     4 O1A  O2A  O2B  O5D
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      C7'    4 O7'  C6'  H1   H2
CONECT      O7'    2 C7'  H3
CONECT      C6'    4 C7'  O6'  C5'  H4
CONECT      O6'    2 C6'  H5
CONECT      C5'    4 C6'  O5'  C4'  H6
CONECT      O5'    2 C5'  C1'
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  H8
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C3'  C1'  O    H11
CONECT      O2'    2 C2D  H12
CONECT      C1'    4 O5'  C2'  O3B  H13
CONECT      C1D    4 C2D  O4D  N9   H14
CONECT      N1     2 C2   C6
CONECT      O1A    2 PA   H15
CONECT      O3A    2 PB   H16
CONECT      C2     3 N1   N3   H17
CONECT      C2D    4 O2'  C1D  C3D  H18
CONECT      O2A    1 PA
CONECT      O1B    1 PB
CONECT      C3D    4 C2D  O3D  C4D  H19
CONECT      N3     2 C2   C4
CONECT      O2B    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      O3D    2 C3D  H20
CONECT      C4     3 N3   C5   N9
CONECT      C4D    4 C3D  O4D  C5D  H21
CONECT      O4D    2 C1D  C4D
CONECT      C5     3 C4   C6   N7
CONECT      C5D    4 C4D  O5D  H22  H23
CONECT      O5D    2 PA   C5D
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H24  H25
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H26
CONECT      N9     3 C1D  C4   C8
CONECT      O      2 C2'  H27
CONECT      H1     1 C7'
CONECT      H2     1 C7'
CONECT      H3     1 O7'
CONECT      H4     1 C6'
CONECT      H5     1 O6'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 O4'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 C1D
xxCONECT      H15    1 O1A
xxCONECT      H16    1 O3A
CONECT      H17    1 C2
CONECT      H18    1 C2D
CONECT      H19    1 C3D
CONECT      H20    1 O3D
CONECT      H21    1 C4D
CONECT      H22    1 C5D
CONECT      H23    1 C5D
CONECT      H24    1 N6
CONECT      H25    1 N6
CONECT      H26    1 C8
CONECT      H27    1 O
END   
HET    AQH             67
HETNAM     AQH [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 AQH etrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2
HETNAM   3 AQH -dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-
HETNAM   4 AQH yl dihydrogen diphosphate
FORMUL      AQH    C17 H27 N5 O16 P2

RESIDUE   AQI     29
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  C17  O16
CONECT      C17    3 C15  C18  N19
CONECT      C18    3 C17  C11  H1
CONECT      O21    1 N19
CONECT      C02    3 C03  C08  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C06  F05
CONECT      C06    3 C04  C07  H3
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C02  C07  H4
CONECT      C09    3 C07  C11  O10
CONECT      C11    3 C18  C09  C12
CONECT      C12    3 C13  C11  H5
CONECT      F05    1 C04
CONECT      N19    3 C17  O21  O20
CONECT      O01    2 C02  H6
CONECT      O10    1 C09
CONECT      O14    2 C13  H7
CONECT      O16    2 C15  H8
CONECT      O20    1 N19
CONECT      H1     1 C18
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C12
CONECT      H6     1 O01
CONECT      H7     1 O14
CONECT      H8     1 O16
END   
HET    AQI             29
HETSYN     AQI (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl
HETSYN   2 AQI )methanone
HETNAM     AQI (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidan
HETNAM   2 AQI yl)phenyl]methanone
FORMUL      AQI    C13 H8 F N O6

RESIDUE   AQJ     84
CONECT      CBG    4 CBK  CAQ  OAT  H1
CONECT      CBF    4 CBE  OAV  OAU  H2
CONECT      CBE    4 CBF  OAM  CBI  H3
CONECT      CBD    4 CAF  CAY  CBH  H4
CONECT      CBC    4 CAE  CAX  CAY  H5
CONECT      CBB    4 CAD  CAR  CBH  H6
CONECT      CBA    4 CAC  CAR  CAW  H7
CONECT      CAA    4 CAQ  H8   H9   H10
CONECT      CAB    4 CAZ  H11  H12  H13
CONECT      CAC    4 CBA  H14  H15  H16
CONECT      CAD    4 CBB  H17  H18  H19
CONECT      CAE    4 CBC  H20  H21  H22
CONECT      CAF    4 CBD  H23  H24  H25
CONECT      CAG    4 NBJ  H26  H27  H28
CONECT      CAR    4 CBB  CBA  H29  H30
CONECT      CAW    3 CBA  OAJ  CAO
CONECT      OAJ    1 CAW
CONECT      CAO    3 CAW  CAP  H31
CONECT      CAP    3 CAO  CBK  H32
CONECT      CBK    4 CBG  CAP  CAI  OAN
CONECT      CAI    4 CBK  H33  H34  H35
CONECT      OAN    2 CBK  H36
CONECT      CAQ    4 CBG  CAA  H37  H38
CONECT      OAT    2 CBG  CAX
CONECT      CAX    3 CBC  OAT  OAK
CONECT      OAK    1 CAX
CONECT      CAY    3 CBD  CBC  OAL
CONECT      OAL    1 CAY
CONECT      CBH    4 CBD  CBB  OAV  H39
CONECT      OAV    2 CBF  CBH
CONECT      OAM    2 CBE  H40
CONECT      OAU    2 CBF  CAZ
CONECT      CAZ    4 CAB  OAU  CAS  H41
CONECT      CAS    4 CAZ  CBI  H42  H43
CONECT      CBI    4 CBE  CAS  NBJ  H44
CONECT      NBJ    3 CAG  CBI  CAH
CONECT      CAH    4 NBJ  H46  H47  H48
CONECT      H1     1 CBG
CONECT      H2     1 CBF
CONECT      H3     1 CBE
CONECT      H4     1 CBD
CONECT      H5     1 CBC
CONECT      H6     1 CBB
CONECT      H7     1 CBA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CAE
CONECT      H21    1 CAE
CONECT      H22    1 CAE
CONECT      H23    1 CAF
CONECT      H24    1 CAF
CONECT      H25    1 CAF
CONECT      H26    1 CAG
CONECT      H27    1 CAG
CONECT      H28    1 CAG
CONECT      H29    1 CAR
CONECT      H30    1 CAR
CONECT      H31    1 CAO
CONECT      H32    1 CAP
CONECT      H33    1 CAI
CONECT      H34    1 CAI
CONECT      H35    1 CAI
CONECT      H36    1 OAN
CONECT      H37    1 CAQ
CONECT      H38    1 CAQ
CONECT      H39    1 CBH
CONECT      H40    1 OAM
CONECT      H41    1 CAZ
CONECT      H42    1 CAS
CONECT      H43    1 CAS
CONECT      H44    1 CBI
CONECT      H46    1 CAH
CONECT      H47    1 CAH
CONECT      H48    1 CAH
END   
HET    AQJ             84
HETSYN     AQJ Pikromycin
HETNAM     AQJ (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,
HETNAM   2 AQJ 9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en
HETNAM   3 AQJ -6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexo
HETNAM   4 AQJ pyranoside
FORMUL      AQJ    C28 H47 N1 O8

RESIDUE   AQK     27
CONECT      OAB    1 CAK
CONECT      CAK    3 OAB  OAD  CAI
CONECT      OAD    2 CAK  H1
CONECT      CAI    4 CAK  N    H2   H3
CONECT      N      3 CAI  CA   H4
CONECT      CA     4 N    C    CB   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CAG  H7   H8
CONECT      CAG    4 CB   CAF  H9   H10
CONECT      CAF    4 CAG  NAA  H11  H12
CONECT      NAA    3 CAF  H13  H14
CONECT      OXT    2 C    H16
CONECT      H1     1 OAD
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 NAA
CONECT      H14    1 NAA
CONECT      H16    1 OXT
END   
HET    AQK             27
HETNAM     AQK (2~{S})-5-azanyl-2-(2-hydroxy-2-oxoethylamino)pentanoic
HETNAM   2 AQK  acid
FORMUL      AQK    C7 H14 N2 O4

RESIDUE   AQM     92
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAQ
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NBG
CONECT      CAA    4 NBT  HAA HAAA HAAB
CONECT      CAB    4 CBW  HAB HABA HABB
CONECT      CAC    4 CBW  HAC HACA HACB
CONECT      CAD    4 CBW  HAD HADA HADB
CONECT      NAE    3 CBJ HNAE HNAA
CONECT      OAF    1 CBH
CONECT      OAG    1 CBI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CBJ  HAI
CONECT      CAJ    3 CAH  CBN  HAJ
CONECT      CAK    3 CAM  CBK  HAK
CONECT      CAL    3 CAN  CBK  HAL
CONECT      CAM    3 CAK  CBL  HAM
CONECT      CAN    3 CAL  CBL  HAN
CONECT      CAO    3 CAQ  CBM  HAO
CONECT      CAQ    3 C4   CAO  HAQ
CONECT      CAR    3 CBJ  CBN  HAR
CONECT      CAS    3 CBO  CBP  HAS
CONECT      CAT    3 C5   CBM  HAT
CONECT      CAU    4 CAV  CBH  HAU HAUA
CONECT      CAV    4 CAU  NBU  HAV HAVA
CONECT      CAW    4 CAY  NBT  HAW HAWA
CONECT      CAX    4 CAZ  NBT  HAX HAXA
CONECT      CAY    4 CAW  NBU  HAY HAYA
CONECT      CAZ    4 CAX  NBU  HAZ HAZA
CONECT      NBC    2 CBO  NBV
CONECT      NBD    3 CBH  CBM HNBD
CONECT      NBE    3 CBI  CBK HNBE
CONECT      NBF    3 CBI  CBP HNBF
CONECT      NBG    3 C6   CBL HNBG
CONECT      CBH    3 OAF  CAU  NBD
CONECT      CBI    3 OAG  NBE  NBF
CONECT      CBJ    3 NAE  CAI  CAR
CONECT      CBK    3 CAK  CAL  NBE
CONECT      CBL    3 CAM  CAN  NBG
CONECT      CBM    3 CAO  CAT  NBD
CONECT      CBN    3 CAJ  CAR  NBV
CONECT      CBO    3 CAS  NBC  CBW
CONECT      CBP    3 CAS  NBF  NBV
CONECT      NBT    3 CAA  CAW  CAX
CONECT      NBU    3 CAV  CAY  CAZ
CONECT      NBV    3 NBC  CBN  CBP
CONECT      CBW    4 CAB  CAC  CAD  CBO
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
CONECT     HNBG    1 NBG
CONECT     HNBF    1 NBF
END   
HET    AQM             92
HETNAM     AQM N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5
HETNAM   2 AQM -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-
HETNAM   3 AQM methylpiperazin-1-yl)propanamide
FORMUL      AQM    C36 H43 N11 O2

RESIDUE   AQN     28
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C13  S15
CONECT      S15    4 C14  OS1  OS2  OS3
CONECT      OS1    1 S15
CONECT      OS2    1 S15
CONECT      OS3    2 S15 HOS3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HOS3    1 OS3
END   
HET    AQN             28
HETNAM     AQN 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
FORMUL      AQN    C14 H8 O5 S1

RESIDUE   AQO     19
CONECT      C1     3 C2   C12  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   N5   C11
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6   H71  H72
CONECT      N8     3 C6   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C4   C9   C12
CONECT      C12    3 C1   C11  H12
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 N8
CONECT      H12    1 C12
END   
HET    AQO             19
HETNAM     AQO 2-AMINOQUINAZOLIN-4(3H)-ONE
FORMUL      AQO    C8 H7 N3 O1

RESIDUE   AQP     52
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C6   C4   N7
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB   H2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    2 PG   H2G
CONECT      O1G    1 PG
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O2D  O1D  O3D
CONECT      O2D    2 PD   H2D
CONECT      O1D    2 PD   H1D
CONECT      O3D    1 PD
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  H3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H2G    1 O2G
xxCONECT      H2D    1 O2D
xxCONECT      H1D    1 O1D
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
END   
HET    AQP             52
HETNAM     AQP ADENOSINE-5'-TETRAPHOSPHATE
FORMUL      AQP    C10 H17 N5 O16 P4

RESIDUE   AQQ     30
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   N    H1
CONECT      CB     4 CA   H2   H3   H4
CONECT      N      3 CA   CAN  H5
CONECT      CAN    4 N    CAL  CAI  H7
CONECT      CAL    3 CAN  OAF  OAD
CONECT      OAF    2 CAL  H8
CONECT      OAD    1 CAL
CONECT      CAI    4 CAN  CAH  H9   H10
CONECT      CAH    4 CAI  CAG  H11  H12
CONECT      CAG    4 CAH  NAB  H13  H14
CONECT      NAB    3 CAG  H15  H16
CONECT      OXT    2 C    H18
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 N
CONECT      H7     1 CAN
CONECT      H8     1 OAF
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 NAB
CONECT      H16    1 NAB
CONECT      H18    1 OXT
END   
HET    AQQ             30
HETNAM     AQQ (2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene
HETNAM   2 AQQ -propan-2-yl]amino]pentanoic acid
FORMUL      AQQ    C8 H16 N2 O4

RESIDUE   AQR     71
CONECT      C1     3 C10  C2   H1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9   H2   H3
CONECT      C12    4 C11  C13  H4   H5
CONECT      C13    4 C12  C14  C18  C26
CONECT      C14    4 C13  C15  C25  C8
CONECT      C15    4 C14  C16  H6   H37
CONECT      C16    4 C15  C17  H7   H38
CONECT      C17    4 C16  C18  C22  C27
CONECT      C18    4 C13  C17  C19  H8
CONECT      C19    4 C18  C20  H9   H10
CONECT      C2     3 C1   C3   O2
CONECT      C20    4 C19  C21  C28  C29
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C17  C21  H13  H14
CONECT      C23    4 C4   H15  H16  H17
CONECT      C24    4 C9   H18  H19  H20
CONECT      C25    4 C14  H21  H22  H23
CONECT      C26    4 C13  H24  H25  H26
CONECT      C27    4 C17  H27  H28  H29
CONECT      C28    3 C20  O28  O29
CONECT      C29    4 C20  H30  H31  H32
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C23  C3   C5
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H33
CONECT      C7     3 C6   C8   H34
CONECT      C8     3 C14  C7   C9
CONECT      C9     4 C10  C11  C24  C8
CONECT      O2     1 C2
CONECT      O28    1 C28
CONECT      O29    2 C28  H35
CONECT      O3     2 C3   H36
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 O29
CONECT      H36    1 O3
CONECT      H37    1 C15
CONECT      H38    1 C16
END   
HET    AQR             71
HETNAM     AQR (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14
HETNAM   2 AQR a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,
HETNAM   3 AQR 14b-tetradecahydropicene-2-carboxylic acid
FORMUL      AQR    C29 H38 O4

RESIDUE   AQS     53
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C16  H9
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      S1     4 C3   O1S  O2S  N1
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      N1     3 S1   C1A  C1B
CONECT      C1A    4 N1   C2A HA11 HA12
CONECT      C2A    4 C1A  C3A HA21 HA22
CONECT      C3A    4 C2A  N3A HA31 HA32
CONECT      N3A    4 C3A HNA1 HNA2 HNA3
CONECT      C1B    4 N1   C2B HB11 HB12
CONECT      C2B    4 C1B  C3B HB21 HB22
CONECT      C3B    4 C2B  N3B HB31 HB32
CONECT      N3B    4 C3B HNB1 HNB2 HNB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HA11    1 C1A
CONECT     HA12    1 C1A
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA31    1 C3A
CONECT     HA32    1 C3A
CONECT     HNA1    1 N3A
CONECT     HNA2    1 N3A
CONECT     HNA3    1 N3A
CONECT     HB11    1 C1B
CONECT     HB12    1 C1B
CONECT     HB21    1 C2B
CONECT     HB22    1 C2B
CONECT     HB31    1 C3B
CONECT     HB32    1 C3B
CONECT     HNB1    1 N3B
CONECT     HNB2    1 N3B
CONECT     HNB3    1 N3B
END   
HET    AQS             53
HETNAM     AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE
FORMUL      AQS    C20 H25 N3 O4 S1 2+

RESIDUE   AQT     56
CONECT      N1     3 C15  C16  H1
CONECT      C1     4 C2   C    H2   H3
CONECT      N2     2 C15  C22
CONECT      C2     3 C1   C7   C3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      CL     1 C24
CONECT      C24    3 CL   C8   C23
CONECT      C8     3 C7   C24  C9
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C2   C4   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      C23    3 C24  C11  H12
CONECT      C11    3 C23  C10  C12
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C8   C10  H14
CONECT      C12    4 C11  N    H15  H16
CONECT      N      3 C12  C13  H17
CONECT      C13    4 N    C14  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    3 N1   N2   C14
CONECT      C22    3 N2   C16  C21
CONECT      C16    3 N1   C22  C17
CONECT      C21    3 C22  C19  H23
CONECT      C19    3 C21  O    C18
CONECT      O      2 C19  C20
CONECT      C20    4 O    H24  H25  H26
CONECT      C18    3 C19  C17  H27
CONECT      C17    3 C16  C18  H28
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C23
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C18
CONECT      H28    1 C17
END   
HET    AQT             56
HETNAM     AQT ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5
HETNAM   2 AQT -methoxy-1~{H}-benzimidazol-2-yl)ethanamine
FORMUL      AQT    C25 H26 Cl1 N3 O1

RESIDUE   AQU     65
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAP
CONECT      C5     3 C4   C6   CAQ
CONECT      C6     3 N1   C5   NAY
CONECT      CAA    4 CBK  HAA HAAA HAAB
CONECT      CAB    4 CBK  HAB HABA HABB
CONECT      CAC    4 CBK  HAC HACA HACB
CONECT      NAD    3 CBA HNAD HNAA
CONECT      OAE    1 CAZ
CONECT      CAF    3 CAG  CAP  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAH  CBD  HAK
CONECT      CAL    3 CAN  CBB  HAL
CONECT      CAM    3 CAO  CBB  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAO    3 CAM  CBC  HAO
CONECT      CAP    3 C4   CAF  HAP
CONECT      CAQ    3 C5   CAG  HAQ
CONECT      CAR    3 CBA  CBD  HAR
CONECT      CAS    3 CBE  CBF  HAS
CONECT      NAV    2 CBE  NBJ
CONECT      NAW    3 CAZ  CBB HNAW
CONECT      NAX    3 CAZ  CBF HNAX
CONECT      NAY    3 C6   CBC HNAY
CONECT      CAZ    3 OAE  NAW  NAX
CONECT      CBA    3 NAD  CAJ  CAR
CONECT      CBB    3 CAL  CAM  NAW
CONECT      CBC    3 CAN  CAO  NAY
CONECT      CBD    3 CAK  CAR  NBJ
CONECT      CBE    3 CAS  NAV  CBK
CONECT      CBF    3 CAS  NAX  NBJ
CONECT      NBJ    3 NAV  CBD  CBF
CONECT      CBK    4 CAA  CAB  CAC  CBE
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAX    1 NAX
CONECT     HNAW    1 NAW
CONECT     HNAY    1 NAY
END   
HET    AQU             65
HETNAM     AQU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4
HETNAM   2 AQU -(quinazolin-4-ylamino)phenyl]urea
FORMUL      AQU    C28 H28 N8 O1

RESIDUE   AQV     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C8
CONECT      N1     3 C7   C8   C9
CONECT      N2     3 C10  C11  C15
CONECT      O1     1 C10
CONECT      C7     3 C1   N1   O3
CONECT      C8     3 C6   N1   O2
CONECT      C9     4 N1   C10  H5   H6
CONECT      C10    3 N2   O1   C9
CONECT      C11    4 N2   C12  C22  C21
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  C14  C20  H9
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 N2   C14  C16
CONECT      O2     1 C8
CONECT      O3     1 C7
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  H13
CONECT      C20    4 C13  H14  H15  H16
CONECT      C22    4 C11  H17  H18  H19
CONECT      C21    4 C11  H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
END   
HET    AQV             49
HETNAM     AQV 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(
HETNAM   2 AQV 2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
FORMUL      AQV    C22 H22 N2 O3

RESIDUE   AQW     52
CONECT      C1     4 C2   C    H1   H2
CONECT      N1     3 C15  C16  H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   C23
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C22
CONECT      C12    4 C11  N    H10  H11
CONECT      C13    4 C14  N    H12  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      C15    3 N1   C14  N2
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C20    3 C21  C19  H18
CONECT      C21    3 C16  C20  N2
CONECT      C22    3 C11  C23  H19
CONECT      C23    3 C8   C22  CL1
CONECT      CL1    1 C23
CONECT      C      4 C1   H20  H21  H22
CONECT      N      3 C12  C13  H23
CONECT      N2     2 C15  C21
CONECT      C19    3 C18  C20  CL
CONECT      CL     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 N
END   
HET    AQW             52
HETNAM     AQW 2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chlora
HETNAM   2 AQW nyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
FORMUL      AQW    C24 H23 Cl2 N3

RESIDUE   AQX     42
CONECT      C1     3 N1   N2   S1
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C3   O1
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   N2   N4
CONECT      N2     2 C1   C4
CONECT      O1     1 C2
CONECT      C5     3 C3   N3   H2
CONECT      N3     2 C5   N4
CONECT      N4     3 C4   N3   C6
CONECT      S1     2 C1   C12
CONECT      C6     3 N4   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  F1
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  H6
CONECT      C12    4 S1   C13  H7   H8
CONECT      C13    3 C12  N5   O2
CONECT      N5     3 C13  C14  H9
CONECT      O2     1 C13
CONECT      C14    3 N5   C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  BR1
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  H13
CONECT      BR1    1 C17
CONECT      F1     1 C9
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N5
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
END   
HET    AQX             42
HETNAM     AQX N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihy
HETNAM   2 AQX dro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
FORMUL      AQX    C19 H13 Br F N5 O2 S

RESIDUE   AQY     53
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   F8
CONECT      C13    3 C12  C14  H3
CONECT      C17    3 C9   N16  C18
CONECT      C20    3 C19  N21  H4
CONECT      C22    3 N21  N23  C34
CONECT      C24    3 C26  N23  O25
CONECT      C26    3 C24  C27  C33
CONECT      C28    3 C27  N29  H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H9
CONECT      F8     1 C7
CONECT      C9     3 C4   C17  N10
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  N16
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  N15  H11
CONECT      N15    2 C14  N16
CONECT      N16    3 C17  C11  N15
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C20  C18  H12
CONECT      N21    2 C20  C22
CONECT      N23    3 C22  C24  H13
CONECT      O25    1 C24
CONECT      C27    3 C26  C28  H14
CONECT      N29    3 C28  O30  C31
CONECT      O30    1 N29
CONECT      C31    3 N29  C32  C33
CONECT      C32    4 C31  H16  H17  H18
CONECT      C33    3 C26  C31  H19
CONECT      C34    3 C22  C18  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C28
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C19
CONECT      H13    1 N23
CONECT      H14    1 C27
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C34
END   
HET    AQY             53
HETNAM     AQY N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazi
HETNAM   2 AQY n-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine
HETNAM   3 AQY -4-carboxamide
FORMUL      AQY    C25 H19 F1 N6 O2

RESIDUE   AQZ     80
CONECT      C1     4 O2   H11 H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C35
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C33
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  C33
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21  C24  C28
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 N23  C27 H281 H282
CONECT      C29    3 C13  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C11  C30  C32
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    3 C5   C9   C34
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C3   C34  O36
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C38  C40  C43
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N39  C42 H431 H432
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    AQZ             80
HETNAM     AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-
HETNAM   2 AQZ 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINA
HETNAM   3 AQZ MIDE
FORMUL      AQZ    C32 H37 N7 O4

RESIDUE    AR      1
END   
HET    AR               1
HETNAM     AR  ARGON
FORMUL      AR     Ar1

RESIDUE   AR0     47
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   O1   C7   H24
CONECT      O1     2 C2   H25
CONECT      C3     4 C1   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   N2   H7   H8
CONECT      N2     3 C5   C6   H9
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6   H10  H11
CONECT      N4     3 C6   H12  H13
CONECT      C7     4 C2   N5   H14  H15
CONECT      N5     3 C7   C8   C12
CONECT      C8     3 N5   C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 N5   C11  H19
CONECT      C13    4 C10  C    H20  H21
CONECT      C      3 C13  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      HXT    1 OXT
CONECT      H2     1 N
CONECT      H24    1 C2
CONECT      H25    1 O1
END   
HET    AR0             47
HETNAM     AR0 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymet
HETNAM   2 AR0 hyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hex
HETNAM   3 AR0 itol
FORMUL      AR0    C14 H25 N5 O3 2+

RESIDUE   AR1     63
CONECT      CA     3 OA   N1   HA
CONECT      OA     1 CA
CONECT      N1     3 CA   C11  HN1
CONECT      C11    3 N1   N21  C51
CONECT      N21    2 C11  C31
CONECT      C31    3 N21  N41  C1
CONECT      N41    3 C31  CN1  C51
CONECT      CN1    4 N41 HN11 HN12 HN13
CONECT      C51    3 C11  N41  H51
CONECT      C1     3 C31  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C12  HN2
CONECT      C12    3 N2   N22  C52
CONECT      N22    2 C12  C32
CONECT      C32    3 N22  N42  C2
CONECT      N42    3 C32  CN2  C52
CONECT      CN2    4 N42 HN21 HN22 HN23
CONECT      C52    3 C12  N42  H52
CONECT      C2     3 C32  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C13  HN3
CONECT      C13    3 N3   N23  C53
CONECT      N23    2 C13  C33
CONECT      C33    3 N23  N43  C3
CONECT      N43    3 C33  CN3  C53
CONECT      CN3    4 N43 HN31 HN32 HN33
CONECT      C53    3 C13  N43  H53
CONECT      C3     3 C33  O3   NT
CONECT      O3     1 C3
CONECT      NT     3 C3   C1T  HT
CONECT      C1T    4 NT   C2T H1T1 H1T2
CONECT      C2T    4 C1T  N3T H2T1 H2T2
CONECT      N3T    4 C2T  CNT  CMT  HNT
CONECT      CNT    4 N3T HNT1 HNT2 HNT3
CONECT      CMT    4 N3T HMT1 HMT2 HMT3
CONECT      HA     1 CA
CONECT      HN1    1 N1
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT      H51    1 C51
CONECT      HN2    1 N2
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT      H52    1 C52
CONECT      HN3    1 N3
CONECT     HN31    1 CN3
CONECT     HN32    1 CN3
CONECT     HN33    1 CN3
CONECT      H53    1 C53
CONECT      HT     1 NT
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT      HNT    1 N3T
CONECT     HNT1    1 CNT
CONECT     HNT2    1 CNT
CONECT     HNT3    1 CNT
CONECT     HMT1    1 CMT
CONECT     HMT2    1 CMT
CONECT     HMT3    1 CMT
END   
HET    AR1             63
HETSYN     AR1 TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144
HETNAM     AR1 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARB
HETNAM   2 AR1 ONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1
HETNAM   3 AR1 -METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHY
HETNAM   4 AR1 L-AMMONIUM
FORMUL      AR1    C20 H28 N11 O4 1+

RESIDUE   AR2     40
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N5     2 C5   C61
CONECT      S5     2 C5   C62
CONECT      C5     3 N5   S5   C
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  C1
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C1     3 C64  O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1  HO21
CONECT      O      1 C
CONECT      C      3 CA   C5   O
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     HO21    1 O2
END   
HET    AR2             40
HETNAM     AR2 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID
FORMUL      AR2    C14 H17 N5 O3 S1

RESIDUE   AR3     30
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  O1   C3'  H2'
CONECT      O1     2 C2'  HO1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      HO1    1 O1
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    AR3             30
HETSYN     AR3 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C
HETNAM     AR3 CYTARABINE
FORMUL      AR3    C9 H13 N3 O5

RESIDUE   AR4     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   C1'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 OE2  O4'  C2'  H1'
CONECT      C2'    4 C1'  F2'  C3'  O2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3'1
CONECT      OXT    2 C    HO
CONECT      O2'    2 C2' HO2'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     H3'1    1 O3'
CONECT     HO2'    1 O2'
CONECT      HO     1 OXT
END   
HET    AR4             36
HETSYN     AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER
HETNAM     AR4 2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxida
HETNAM   2 AR4 nyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid
FORMUL      AR4    C10 H16 F1 N1 O8

RESIDUE   AR5     41
CONECT      O3     1 C6
CONECT      C6     3 O3   O2   N3
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C10  C9   C8
CONECT      C10    4 C7   H1   H2   H3
CONECT      C9     4 C7   H4   H5   H6
CONECT      C8     4 C7   H7   H8   H9
CONECT      N3     3 C6   C4   H10
CONECT      C4     4 N3   C5   C3   H11
CONECT      C5     3 C4   O1   O
CONECT      O1     1 C5
CONECT      O      2 C5   H12
CONECT      C3     4 C4   C2   H13  H14
CONECT      C2     4 C3   C1   H15  H16
CONECT      C1     4 C2   N2   H17  H18
CONECT      N2     3 C1   C    H19
CONECT      C      3 N2   N1   N
CONECT      N1     2 C    H20
CONECT      N      3 C    H22  H23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N3
CONECT      H11    1 C4
CONECT      H12    1 O
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 N2
CONECT      H20    1 N1
CONECT      H22    1 N
CONECT      H23    1 N
END   
HET    AR5             41
HETNAM     AR5 N~2~-(tert-butoxycarbonyl)-L-arginine
FORMUL      AR5    C11 H22 N4 O4

RESIDUE   AR6     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA   H1A
CONECT      O1B    2 PB   H1B
CONECT      C1D    4 O1D  C2D  O4D  H1D
CONECT      O1D    2 C1D  HD1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PB   C5D
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
CONECT      HD1    1 O1D
END   
HET    AR6             59
HETSYN     AR6 Adenosine-5-Diphosphoribose
HETNAM     AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL
HETNAM   2 AR6 AN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROX
HETNAM   3 AR6 YOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
FORMUL      AR6    C15 H23 N5 O14 P2

RESIDUE   AR7     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    OXT  HF
CONECT      O      2 C    H1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HN11 HN12
CONECT      NH2    3 CZ  HN21 HN22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HF     1 C
CONECT      H1     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HN11    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      HXT    1 OXT
CONECT     HN12    1 NH1
END   
HET    AR7             29
HETNAM     AR7 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methanimi
HETNAM   2 AR7 nium
FORMUL      AR7    C6 H17 N4 O2 1+

RESIDUE   AR8    124
CONECT      OAA    2 CBZ  HAA
CONECT      CBZ    3 OAA  OAG  CBH
CONECT      OAG    1 CBZ
CONECT      CBH    4 CBZ  CBJ HBH1 HBH2
CONECT      CBJ    4 CBH  CCI HBJ1 HBJ2
CONECT      CCI    4 CBJ  CCB  NBQ  HCI
CONECT      CCB    3 CCI  OAI  OAC
CONECT      OAI    1 CCB
CONECT      OAC    2 CCB  HAC
CONECT      NBQ    3 CCI  CCC  HBQ
CONECT      CCC    3 NBQ  OAD  N
CONECT      OAD    1 CCC
CONECT      N      3 CCC  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CAP HB1C HB2C
CONECT      CAP    4 CB   CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBK HAQ1 HAQ2
CONECT      CBK    4 CAQ  NCJ HBK1 HBK2
CONECT      NCJ    3 CBK  CAO  NBN
CONECT      CAO    3 NCJ  CCD  HAO
CONECT      NBN    2 NCJ  NBM
CONECT      NBM    2 NBN  CCD
CONECT      CCD    3 CAO  NBM  CBL
CONECT      CBL    4 CCD  OBY HBL1 HBL2
CONECT      OBY    2 CBL  CBG
CONECT      CBG    4 OBY  CBF HBG1 HBG2
CONECT      CBF    4 CBG  OBX HBF1 HBF2
CONECT      OBX    2 CBF  CBE
CONECT      CBE    4 OBX  CBD HBE1 HBE2
CONECT      CBD    4 CBE  OBW HBD1 HBD2
CONECT      OBW    2 CBD  CBC
CONECT      CBC    4 OBW  CBB HBC1 HBC2
CONECT      CBB    4 CBC  OBV HBB1 HBB2
CONECT      OBV    2 CBB  CBA
CONECT      CBA    4 OBV  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  OBU HAZ1 HAZ2
CONECT      OBU    2 CAZ  CAY
CONECT      CAY    4 OBU  CAX HAY1 HAY2
CONECT      CAX    4 CAY  OBT HAX1 HAX2
CONECT      OBT    2 CAX  CAW
CONECT      CAW    4 OBT  CAV HAW1 HAW2
CONECT      CAV    4 CAW  OBS HAV1 HAV2
CONECT      OBS    2 CAV  CAU
CONECT      CAU    4 OBS  CAT HAU1 HAU2
CONECT      CAT    4 CAU  OBR HAT1 HAT2
CONECT      OBR    2 CAT  CAS
CONECT      CAS    4 OBR  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NBO HAR1 HAR2
CONECT      NBO    3 CAR  CCF  HBO
CONECT      CCF    3 NBO  CAM  CCG
CONECT      CAM    3 CCF  CAL  HAM
CONECT      CAL    3 CAM  CCE  HAL
CONECT      CCE    3 CAL  NCK  CAN
CONECT      NCK    3 CCE  OAJ  OAE
CONECT      OAJ    2 NCK  HAJ
CONECT      OAE    1 NCK
CONECT      CAN    3 CCE  CCG  HAN
CONECT      CCG    3 CCF  CAN  NCL
CONECT      NCL    3 CCG  OAK  OAF
CONECT      OAK    2 NCL  HAK
CONECT      OAF    1 NCL
CONECT      HAA    1 OAA
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT      HCI    1 CCI
CONECT      HBQ    1 NBQ
CONECT      HAC    1 OAC
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT      HAO    1 CAO
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBO    1 NBO
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAJ    1 OAJ
CONECT      HAK    1 OAK
END   
HET    AR8            124
HETNAM     AR8 N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}
HETNAM   2 AR8 AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,
HETNAM   3 AR8 2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC
HETNAM   4 AR8  ACID
FORMUL      AR8    C37 H60 N8 O19 2+

RESIDUE   AR9     76
CONECT      N1     3 C3   C36  HN1
CONECT      C3     4 N1   C5   C47  H3
CONECT      C5     4 C3   C8   H5   H5A
CONECT      C8     4 C5   C10  C43  H8
CONECT      C10    4 C8   C13  H10 H10A
CONECT      C13    4 C10  C16  H13 H13A
CONECT      C16    4 C13  C19  H16 H16A
CONECT      C19    4 C16  C22  H19 H19A
CONECT      C22    4 C19  C25  H22 H22A
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C28    4 C25  C31  H28 H28A
CONECT      C31    3 C28  N32  O42
CONECT      N32    3 C31  C34 HN32
CONECT      C34    4 N32  C36  C38  H34
CONECT      C36    3 N1   C34  O37
CONECT      O37    1 C36
CONECT      C38    4 C34  H38 H38A H38B
CONECT      O42    1 C31
CONECT      C43    4 C8   H43 H43A H43B
CONECT      C47    4 C3   O49  C51  H47
CONECT      O49    2 C47 HO49
CONECT      C51    4 C47  C54  H51 H51A
CONECT      C54    4 C51  C56  C60  H54
CONECT      C56    4 C54  H56 H56A H56B
CONECT      C60    3 C54  O61  N62
CONECT      O61    1 C60
CONECT      N62    3 C60  C64 HN62
CONECT      C64    4 N62  C67  H64 H64A
CONECT      C67    4 C64  C70  H67 H67A
CONECT      C70    4 C67  C73  H70 H70A
CONECT      C73    4 C70  H73 H73A H73B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H47    1 C47
CONECT     HO49    1 O49
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT     HN62    1 N62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT     H73B    1 C73
END   
HET    AR9             76
HETSYN     AR9 (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1
HETSYN   2 AR9 ,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyrami
HETSYN   3 AR9 de
HETNAM     AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1
HETNAM   2 AR9 ,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanam
HETNAM   3 AR9 ide
FORMUL      AR9    C24 H45 N3 O4

RESIDUE   ARA     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ARA             20
HETSYN     ARA alpha-L-arabinose; L-arabinose; arabinose
HETNAM     ARA alpha-L-arabinopyranose
FORMUL      ARA    C5 H10 O5

RESIDUE   ARB     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ARB             20
HETSYN     ARB beta-L-arabinose; L-arabinose; arabinose
HETNAM     ARB beta-L-arabinopyranose
FORMUL      ARB    C5 H10 O5

RESIDUE   ARC     63
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    ARC             63
HETNAM     ARC 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
FORMUL      ARC    C20 H42 O1

RESIDUE   ARD    150
CONECT      O1     2 C1   C33
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C42  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C42    4 C10 H421 H422 H423
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C49  C16  H15
CONECT      C49    3 C15  C54  S1
CONECT      C16    3 C15  C43  C17
CONECT      C43    4 C16 H431 H432 H433
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C44  C23  H22
CONECT      C44    4 C22 H441 H442 H443
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C45  C25  H24
CONECT      C45    4 C24 H451 H452 H453
CONECT      C25    3 C24  O8   C26
CONECT      O8     1 C25
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C26  C50
CONECT      C50    4 O9  H501 H502 H503
CONECT      C27    4 C26  O10  C28  H27
CONECT      O10    2 C27  HO1
CONECT      C28    3 C27  C46  C29
CONECT      C46    4 C28 H461 H462 H463
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C47  C31  H30
CONECT      C47    4 C30 H471 H472 H473
CONECT      C31    3 C30  O11  C32
CONECT      O11    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O1   C32  C34  H33
CONECT      C34    4 C33  C48  C35  H34
CONECT      C48    4 C34 H481 H482 H483
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  O12  C39  H38
CONECT      O12    2 C38  C51
CONECT      C51    4 O12 H511 H512 H513
CONECT      C39    4 C38  O13  C40  H39
CONECT      O13    2 C39  HO'
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C36  C40 H411 H412
CONECT      C52    3 C53  C55  S1
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C49  C53  H54
CONECT      C55    4 C52 H551 H552 H553
CONECT      S1     2 C49  C52
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H26    1 C26
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H27    1 C27
CONECT      HO1    1 O10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H39    1 C39
CONECT      HO'    1 O13
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    ARD            150
HETSYN     ARD RAPAMYCIN IMMUNOSUPPRESSANT DRUG
HETNAM     ARD C15-(R)-METHYLTHIENYL RAPAMYCIN
FORMUL      ARD    C55 H81 N1 O12 S1

RESIDUE   ARE    108
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  H9
CONECT      O3A    2 C3A  H8
CONECT      O4A    2 C4A  H7
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 C2B  O5B  O4H  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H11
CONECT      O3B    2 C3B  H10
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 C2C  O5C  O4G  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      O2C    2 C2C  H4
CONECT      O3C    2 C3C  H5
CONECT      O5C    2 C1C  C5C
CONECT      N4C    3 C4C  C1H  H6
CONECT      C1H    4 N4C  C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H  H13
CONECT      O3H    2 C3H  H12
CONECT      O4H    2 C1B  C4H
CONECT      O7H    2 C7H  H7H
CONECT      C1G    4 C2G  O1G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O1G    2 C1G  H3
CONECT      O2G    2 C2G  H2
CONECT      O3G    2 C3G  H1
CONECT      O4G    2 C1C  C4G
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G  H6G
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H9     1 O2A
CONECT      H8     1 O3A
CONECT      H7     1 O4A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H11    1 O2B
CONECT      H10    1 O3B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT      H4     1 O2C
CONECT      H5     1 O3C
CONECT      H6     1 N4C
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT      H13    1 O2H
CONECT      H12    1 O3H
CONECT      H7H    1 O7H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H3     1 O1G
CONECT      H2     1 O2G
CONECT      H1     1 O3G
CONECT      H6G    1 O6G
END   
HET    ARE            108
HETSYN     ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL
HETSYN   2 ARE )OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL
HETSYN   3 ARE ]AMINO}HE XOPYRANOSYL)HEXOPYRANOSE
HETNAM     ARE ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      ARE    C31 H53 N1 O23

RESIDUE   ARF      6
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O    H
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
END   
HET    ARF              6
HETNAM     ARF FORMAMIDE
FORMUL      ARF    C1 H3 N1 O1

RESIDUE   ARG     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ARG             27
HETNAM     ARG ARGININE
FORMUL      ARG    C6 H15 N4 O2 1+

RESIDUE   ARH     42
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   N12
CONECT      N7     3 C3   C8   C25
CONECT      C8     3 N7   C9   C32
CONECT      C9     3 C4   C8   C33
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      N12    3 C6   C13  C14
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 N12  C13  C17 HC41
CONECT      C17    4 C14 H171 H172 H173
CONECT      C25    4 N7  H251 H252 H253
CONECT      C32    3 C8   C38  C42
CONECT      C33    4 C9   O34 H331 H332
CONECT      O34    2 C33 HO43
CONECT      C38    3 C32  C39 HC83
CONECT      C39    3 C38  C40 HC93
CONECT      C40    3 C39  C41 HC04
CONECT      C41    3 C40  C42 HC14
CONECT      C42    3 C32  C41 HC24
CONECT      HC1    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC41    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HO43    1 O34
CONECT     HC83    1 C38
CONECT     HC93    1 C39
CONECT     HC04    1 C40
CONECT     HC14    1 C41
CONECT     HC24    1 C42
END   
HET    ARH             42
HETSYN     ARH ARH019
HETNAM     ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-
HETNAM   2 ARH PHENYL-1H-INDOLE-4,7-DIONE
FORMUL      ARH    C19 H18 N2 O3

RESIDUE   ARI     26
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   H3   H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4  H41  H42  H43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    ARI             26
HETSYN     ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE
HETNAM     ARI (2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl a
HETNAM   2 ARI cetate
FORMUL      ARI    C8 H14 O4

RESIDUE   ARJ     32
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3D  C1'  H2'
CONECT      C3D    3 C2'  O3D  C4'
CONECT      O3D    1 C3D
CONECT      C4'    4 C3D  C6'  C5'  H4'
CONECT      C6'    4 C4'  O6'  H6' H6A'
CONECT      O6'    2 C6' HO6'
CONECT      C5'    4 C4'  C1'  H5' H5A'
CONECT      C1'    4 C2'  C5'  N9   H1'
CONECT      N9     3 C4   C1'  C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   HN6 HN6A
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H6A'    1 C6'
CONECT     HO6'    1 O6'
CONECT      H5'    1 C5'
CONECT     H5A'    1 C5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    ARJ             32
HETSYN     ARJ 3'-keto-aristeromycin
HETNAM     ARJ (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydro
HETNAM   2 ARJ xymethyl)cyclopentanone
FORMUL      ARJ    C11 H13 N5 O3

RESIDUE   ARK     82
CONECT      OAA    2 CBH  HAA
CONECT      CBH    3 OAA  OAG  CAV
CONECT      OAG    1 CBH
CONECT      CAV    4 CBH  CAX HAV1 HAV2
CONECT      CAX    4 CAV  CBQ HAX1 HAX2
CONECT      CBQ    4 CAX  CBJ  NBE  HBQ
CONECT      CBJ    3 CBQ  OAI  OAC
CONECT      OAI    2 CBJ  HAI
CONECT      OAC    1 CBJ
CONECT      NBE    3 CBQ  CBK  HBE
CONECT      CBK    3 NBE  OAD  N
CONECT      OAD    1 CBK
CONECT      N      3 CBK  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HB
CONECT      O      1 C
CONECT      CB     4 CA   CAP HB1C HB2C
CONECT      CAP    4 CB   CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAY HAQ1 HAQ2
CONECT      CAY    4 CAQ  NBR HAY1 HAY2
CONECT      NBR    3 CAY  CAO  NBB
CONECT      CAO    3 NBR  CBL  HAO
CONECT      NBB    2 NBR  NBA
CONECT      NBA    2 NBB  CBL
CONECT      CBL    3 CAO  NBA  CAZ
CONECT      CAZ    4 CBL  OBG HAZ1 HAZ2
CONECT      OBG    2 CAZ  CAU
CONECT      CAU    4 OBG  CAT HAU1 HAU2
CONECT      CAT    4 CAU  OBF HAT1 HAT2
CONECT      OBF    2 CAT  CAS
CONECT      CAS    4 OBF  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBN  HBC
CONECT      CBN    3 NBC  CAM  CBO
CONECT      CAM    3 CBN  CAL  HAM
CONECT      CAL    3 CAM  CBM  HAL
CONECT      CBM    3 CAL  NBS  CAN
CONECT      NBS    3 CBM  OAJ  OAE
CONECT      OAJ    2 NBS  HAJ
CONECT      OAE    1 NBS
CONECT      CAN    3 CBM  CBO  HAN
CONECT      CBO    3 CBN  CAN  NBT
CONECT      NBT    3 CBO  OAK  OAF
CONECT      OAK    2 NBT  HAK
CONECT      OAF    1 NBT
CONECT      HAA    1 OAA
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBQ    1 CBQ
CONECT      HBE    1 NBE
CONECT      HAI    1 OAI
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HB     1 OXT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAO    1 CAO
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBC    1 NBC
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAJ    1 OAJ
CONECT      HAK    1 OAK
END   
HET    ARK             82
HETNAM     ARK N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHEN
HETNAM   2 ARK YL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1
HETNAM   3 ARK -CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
FORMUL      ARK    C25 H36 N8 O13 2+

RESIDUE   ARL     57
CONECT      C16    4 C9  H161 H162 H163
CONECT      C9     3 C16  C13  C14
CONECT      C13    3 C9   C8   H13
CONECT      C8     3 C13  C44  H8
CONECT      C44    3 C8   C42  H44
CONECT      C42    3 C44  C7   C3
CONECT      C7     4 C42  H71  H72  H73
CONECT      C3     3 C42  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C10
CONECT      C2     3 C3   C1   H2
CONECT      C10    4 C1   C11  C15  C19
CONECT      C11    4 C10 H111 H112 H113
CONECT      C15    4 C10 H151 H152 H153
CONECT      C19    4 C10 H191 H192 H193
CONECT      C23    4 C5   C24  C28  C32
CONECT      C24    4 C23 H241 H242 H243
CONECT      C28    4 C23 H281 H282 H283
CONECT      C32    4 C23 H321 H322 H323
CONECT      C14    3 C9   C12  H14
CONECT      C12    3 C14  O2   O3
CONECT      O2     2 C12  HO2
CONECT      O3     1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H44    1 C44
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H14    1 C14
CONECT      HO2    1 O2
END   
HET    ARL             57
HETNAM     ARL 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC 
HETNAM   2 ARL ACID
FORMUL      ARL    C23 H32 O2

RESIDUE   ARM     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ARM             28
HETNAM     ARM DEOXY-METHYL-ARGININE
FORMUL      ARM    C7 H16 N4 O1

RESIDUE   ARN     16
CONECT      N      2 C1   HN1
CONECT      C1     3 N    C2   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   CA   H31  H32
CONECT      CA     4 C3   C   HCA1 HCA2
CONECT      C      3 CA   O    HC1
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HC1    1 C
END   
HET    ARN             16
HETNAM     ARN 1-IMINO-5-PENTANONE
FORMUL      ARN    C5 H9 N1 O1

RESIDUE   ARO     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OH   CD   HG
CONECT      OH     2 CG   HH
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HH     1 OH
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ARO             28
HETNAM     ARO C-GAMMA-HYDROXY ARGININE
FORMUL      ARO    C6 H15 N4 O3 1+

RESIDUE   ARP     25
CONECT      C7     4 C8   N4   H72  H71
CONECT      C8     4 C7   O1   C9   H8
CONECT      O1     2 C8   H1
CONECT      C9     4 C8   H93  H92  H91
CONECT      C4     3 C3   N4   N1
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C3   N2   N5
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1  H1C1
CONECT      N5     3 C2   H52  H51
CONECT      N4     3 C7   C4   C6
CONECT      N3     2 C3   C6
CONECT      C6     3 N4   N3   H6
CONECT      N1     2 C4   C1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H1     1 O1
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H1C1    1 C1
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT      H6     1 C6
END   
HET    ARP             25
HETNAM     ARP 9-HYDROXYPROPYLADENINE, R-ISOMER
FORMUL      ARP    C8 H11 N5 O1

RESIDUE   ARQ     75
CONECT      C1     4 C2   C3   C4   O4
CONECT      C2     4 C1  H21A  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      O4     2 C1   C30
CONECT      C30    3 O4   O3   N1
CONECT      O3     1 C30
CONECT      N1     3 C30  C5   HN1
CONECT      C5     4 N1   C6   C13  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  H12
CONECT      C13    4 C5   O1   C14  H13
CONECT      O1     2 C13  HO1
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     4 C14  C22  C15  N3
CONECT      C22    4 N2  H221 H222 H223
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C21  H19
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C19  C20  H21
CONECT      N3     3 N2   C23  HN3
CONECT      C23    3 N3   O2   C27
CONECT      O2     1 C23
CONECT      C27    3 C23  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C29  H24
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    ARQ             75
HETNAM     ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL
HETNAM   2 ARQ -OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
FORMUL      ARQ    C30 H38 N3 O4 1+

RESIDUE   ARR     45
CONECT      S      2 C1   C4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   N3   N1
CONECT      N3     2 C5   HN3
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   C10  C7
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C9   H11
CONECT      C9     3 C11  C8   C12
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  N2  H131 H132
CONECT      N2     3 C13  C14  HN2
CONECT      C14    4 N2   C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  CL
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      CL     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN2    1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ARR             45
HETSYN     ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-TH
HETSYN   2 ARR IOPHECARBOXAMIDINE
HETNAM     ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2
HETNAM   2 ARR -CARBOXIMIDAMIDE
FORMUL      ARR    C20 H20 Cl1 N3 S1

RESIDUE   ARS      1
END   
HET    ARS              1
HETNAM     ARS ARSENIC
FORMUL      ARS    As1

RESIDUE   ART      5
CONECT      AS     4 O1   O2   O3   O4
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      O3     1 AS
CONECT      O4     1 AS
END   
HET    ART              5
HETNAM     ART ARSENATE
FORMUL      ART    As1 O4 3-

RESIDUE   ARU     61
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CAB  CAD
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAO
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 N6   CAA  HAB HABA
CONECT      CAD    4 N6   CAE  HAD HADA
CONECT      CAE    4 CAD  HAE HAEA HAEB
CONECT      OAF    2 PAK HOAF
CONECT     BRAG    1 CAL
CONECT      OAH    2 PAM HOAH
CONECT      OAI    1 PAO
CONECT      OAJ    1 PAK
CONECT      PAK    4 OAF  OAJ  CAL  OAV
CONECT      CAL    4BRAG  PAK  PAM BRAW
CONECT      PAM    4 OAH  CAL  OAN  OAX
CONECT      OAN    2 PAM  PAO
CONECT      PAO    4 O5'  OAI  OAN  OAY
CONECT      OAV    2 PAK HOAV
CONECT     BRAW    1 CAL
CONECT      OAX    1 PAM
CONECT      OAY    2 PAO HOAY
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
xxCONECT     HOAF    1 OAF
xxCONECT     HOAH    1 OAH
xxCONECT     HOAV    1 OAV
xxCONECT     HOAY    1 OAY
END   
HET    ARU             61
HETSYN     ARU ARL 67156
HETNAM     ARU 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phos
HETNAM   2 ARU phoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine
FORMUL      ARU    C15 H24 Br2 N5 O12 P3

RESIDUE   ARV     34
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ   C1   HH2
CONECT      OXT    2 C    HXT
CONECT      C1     4 NH2  C2  HC11 HC12
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2  HC31 HC32
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HXT    1 OXT
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
END   
HET    ARV             34
HETNAM     ARV 5-N-ALLYL-ARGININE
FORMUL      ARV    C9 H19 N4 O2 1+

RESIDUE   ARW     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    ARW             23
HETSYN     ARW methyl beta-D-arabinoside; methyl D-arabinoside; methyl
HETSYN   2 ARW  arabinoside
HETNAM     ARW methyl beta-D-arabinopyranoside
FORMUL      ARW    C6 H12 O5

RESIDUE   ARX     97
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      O5'    1 C5'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C5'    3 O5'  C4'  N20
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C26    3 O28  C25  N27
CONECT      O28    1 C26
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  N20  H21 H21A
CONECT      N20    3 C5'  C21 HN20
CONECT      N27    3 C26  C29 HN27
CONECT      C29    4 N27  C37  C30  H29
CONECT      C37    4 C29  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  N40  H39 H39A
CONECT      N40    3 C39  C41 HN40
CONECT      C41    3 N40  N43  N42
CONECT      N43    3 C41 HN43 HN4A
CONECT      N42    2 C41 HN42
CONECT      C30    3 C29  O35  N31
CONECT      O35    1 C30
CONECT      N31    3 C30  C32 HN31
CONECT      C32    4 N31  C78  C75  H32
CONECT      C78    4 C32  C79  H78 H78A
CONECT      C79    4 C78  C85  H79 H79A
CONECT      C85    4 C79  N77  H85 H85A
CONECT      N77    3 C85  C86 HN77
CONECT      C86    3 N77  N93  N94
CONECT      N93    3 C86 HN93 HN9A
CONECT      N94    2 C86 HN94
CONECT      C75    3 C32  O77  N76
CONECT      O77    1 C75
CONECT      N76    3 C75 HN76 HN7A
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN20    1 N20
CONECT     HN27    1 N27
CONECT      H29    1 C29
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     HN40    1 N40
CONECT     HN43    1 N43
CONECT     HN4A    1 N43
CONECT     HN42    1 N42
CONECT     HN31    1 N31
CONECT      H32    1 C32
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     HN77    1 N77
CONECT     HN93    1 N93
CONECT     HN9A    1 N93
CONECT     HN94    1 N94
CONECT     HN76    1 N76
CONECT     HN7A    1 N76
END   
HET    ARX             97
HETSYN     ARX ARC-1034
HETNAM     ARX (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-c
HETNAM   2 ARX arbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbu
HETNAM   3 ARX tyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytet
HETNAM   4 ARX rahydrofuran-2-carboxamide
FORMUL      ARX    C28 H47 N15 O7

RESIDUE   ARZ     40
CONECT      NAA    3 SAV HNAA HNAB
CONECT      OAB    1 CAO
CONECT      OAC    1 SAV
CONECT      OAD    1 SAV
CONECT      CAE    4 CAR  CAS  HAE HAEA
CONECT      CAF    4 CAR  CAT  HAF HAFA
CONECT      CAG    4 CAS  CAT  HAG HAGA
CONECT      CAH    4 CAR  CAU  HAH HAHA
CONECT      CAI    4 CAS  CAU  HAI HAIA
CONECT      CAJ    4 CAT  CAU  HAJ HAJA
CONECT      NAK    2 NAL  CAP
CONECT      NAL    2 NAK  CAQ
CONECT      NAM    3 CAO  CAP HNAM
CONECT      SAN    2 CAP  CAQ
CONECT      CAO    3 OAB  NAM  CAU
CONECT      CAP    3 NAK  NAM  SAN
CONECT      CAQ    3 NAL  SAN  SAV
CONECT      CAR    4 CAE  CAF  CAH  HAR
CONECT      CAS    4 CAE  CAG  CAI  HAS
CONECT      CAT    4 CAF  CAG  CAJ  HAT
CONECT      CAU    4 CAH  CAI  CAJ  CAO
CONECT      SAV    4 NAA  OAC  OAD  CAQ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAM    1 NAM
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    ARZ             40
HETSYN     ARZ 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonam
HETSYN   2 ARZ ide
HETNAM     ARZ (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricycl
HETNAM   2 ARZ o[3.3.1.1~3,7~]decane-1-carboxamide
FORMUL      ARZ    C13 H18 N4 O3 S2

RESIDUE    AS     36
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AS              36
HETNAM     AS  2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
FORMUL      AS     C10 H14 N5 O5 P1 S1

RESIDUE   AS0     68
CONECT      C1     4 O2   H11 H12A  H13
CONECT      C3     4 C4   O2  H31A  H32
CONECT      C4     4 C3   C5   C21  O32
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      O2     2 C1   C3
CONECT      C7     4 C6   C8   C21  H7
CONECT      C8     4 C7   C9   C18  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C8   C17  C19
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C4   C7   C20  C22
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C19  C24  C31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  O29
CONECT      O29    2 N28 HO29
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C23  C30  H31
CONECT      O32    2 C4   C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    AS0             68
HETNAM     AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOE
HETNAM   2 AS0 STRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
FORMUL      AS0    C28 H35 N1 O4

RESIDUE   AS1     38
CONECT      O51    1 C5
CONECT      O52    2 C5   HO
CONECT      C5     3 O51  O52  C4
CONECT      C4     4 C5   N4   C3   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N2   H11  H12
CONECT      N2     3 C1   C    HN2
CONECT      C      3 N2   N3   N1
CONECT      N3     2 C    HN3
CONECT      N1     3 C    CA   HN1
CONECT      CA     4 N1   CG   CB   HA
CONECT      CG     3 CA   OG2  OG1
CONECT      OG2    1 CG
CONECT      OG1    2 CG   HO1
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     3 CB   OD1  OD2
CONECT      OD1    1 CD
CONECT      OD2    2 CD   HO2
CONECT      HO     1 O52
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HO1    1 OG1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO2    1 OD2
END   
HET    AS1             38
HETNAM     AS1 ARGININOSUCCINATE
FORMUL      AS1    C10 H18 N4 O6

RESIDUE   AS2     15
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H7
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD2  HG
CONECT      OD2    1 CG
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      H7     1 OXT
END   
HET    AS2             15
HETSYN     AS2 ASPARTATE SEMIALDEHYDE
HETNAM     AS2 (2R)-2-AMINO-4-OXOBUTANOIC ACID
FORMUL      AS2    C4 H7 N1 O3

RESIDUE   AS3     25
CONECT      N8     3 C1  HN81 HN82
CONECT      C1     3 N8   N6   C2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   C9   C4
CONECT      C9     4 C5   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C7     4 C3   H71  H72  H73
CONECT      C2     3 C1   C3   H2
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
END   
HET    AS3             25
HETNAM     AS3 4-METHYL-6-PROPYLPYRIDIN-2-AMINE
FORMUL      AS3    C9 H14 N2

RESIDUE   AS4     54
CONECT      C1     4 C20  C    C2   H1
CONECT      C5     4 C    C4   H51  H52
CONECT      C6     3 C    O1   H6
CONECT      C7     4 C8   C15  C3   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O2   C11
CONECT      C15    4 C7  H151 H152 H153
CONECT      C16    4 C17  C20 H161 H162
CONECT      C17    4 C16  C18  C    H17
CONECT      C18    3 C17  C19  O3
CONECT      C19    4 C18  O4  H191 H192
CONECT      C20    4 C1   C16 H201 H202
CONECT      C      4 C1   C5   C6   C17
CONECT      C2     4 C1   C3   C14  H2
CONECT      C3     4 C7   C2   C4   H3
CONECT      C4     4 C5   C3   O    H4
CONECT      O      2 C4   HO
CONECT      O1     1 C6
CONECT      O2     1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C2   C13 H141 H142
CONECT      O3     1 C18
CONECT      O4     2 C19  HO4
CONECT      H1     1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO     1 O
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO4    1 O4
END   
HET    AS4             54
HETSYN     AS4 (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
HETNAM     AS4 ALDOSTERONE
FORMUL      AS4    C21 H28 O5

RESIDUE   AS6     69
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N1     3 C2   C4   C19
CONECT      C4     3 N1   C5   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N2   H6
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   N3   N5
CONECT      N3     3 C7   C8   H3
CONECT      C8     3 N3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  S1
CONECT      C13    3 C8   C12  H13
CONECT      S1     4 C12  O1   O2   C14
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C14    4 S1  H141 H142 H143
CONECT      N4     3 C10  C15  C18
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    4 C15  O3  H161 H162
CONECT      O3     2 C16  C17
CONECT      C17    4 O3   C18 H171 H172
CONECT      C18    4 N4   C17 H181 H182
CONECT      N5     2 C4   C7
CONECT      C19    3 N1   C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  O4  H221 H222
CONECT      O4     2 C22  H4
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C24  C26
CONECT      C26    4 C25 H261 H262 H263
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H4     1 O4
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    AS6             69
HETNAM     AS6 {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-M
HETNAM   2 AS6 ORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}M
HETNAM   3 AS6 ETHANOL
FORMUL      AS6    C26 H33 N5 O4 S1

RESIDUE   AS7     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   ND2  H1   H1A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     2 C5   N9
CONECT      N9     1 C8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 C1   CG  HND2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HND2    1 ND2
CONECT      HXT    1 OXT
END   
HET    AS7             31
HETNAM     AS7 N4-(4-cyanobenzyl)-L-asparagine
FORMUL      AS7    C12 H13 N3 O3

RESIDUE   AS8     12
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      O3S    1 S
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C1     3 C1M  O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   S
CONECT      S      4 O1S  O2S  O3S  O1
CONECT      H2S    1 O2S
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
END   
HET    AS8             12
HETSYN     AS8 SULFO ETHANOATE
HETNAM     AS8 ACETYLSULFATE
FORMUL      AS8    C2 H4 O5 S1

RESIDUE   AS9     23
CONECT      CAA    4 PAM HAA1 HAA2 HAA3
CONECT      PAM    4 CAA  OAG  OAD  N
CONECT      OAG    1 PAM
CONECT      OAD    2 PAM HOAD
CONECT      N      3 PAM  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    1 CG
CONECT      OD1    2 CG   HD1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
xxCONECT     HOAD    1 OAD
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 OD1
END   
HET    AS9             23
HETSYN     AS9 N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY(
HETSYN   2 AS9 METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID
HETNAM     AS9 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID
FORMUL      AS9    C5 H10 N1 O6 P1

RESIDUE   ASA     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
END   
HET    ASA             15
HETNAM     ASA ASPARTIC ALDEHYDE
FORMUL      ASA    C4 H7 N1 O3

RESIDUE   ASB     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   C2
CONECT      OD2    1 CG
CONECT      C2     4 OD1  C1  HC21 HC22
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    ASB             22
HETNAM     ASB ASPARTIC ACID-4-CARBOXYMETHYL ESTER
FORMUL      ASB    C6 H9 N1 O6

RESIDUE   ASC     20
CONECT      C1     3 C2   O1   O4
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C1   C4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    ASC             20
HETSYN     ASC Vitamin C
HETNAM     ASC ASCORBIC ACID
FORMUL      ASC    C6 H8 O6

RESIDUE   ASD     47
CONECT      C1     4 C10  C2   H11  H12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O2
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      O1     1 C3
CONECT      O2     1 C17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ASD             47
HETNAM     ASD 4-ANDROSTENE-3-17-DIONE
FORMUL      ASD    C19 H26 O2

RESIDUE   ASE     30
CONECT      C1     3 C2   C4   O10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   C7
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   N9
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C6   C8   HN9
CONECT      O10    2 C1   HO0
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  HN3
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    1 C14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HO0    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    ASE             30
HETNAM     ASE N-ACETYL SEROTONIN
FORMUL      ASE    C12 H14 N2 O2

RESIDUE   ASF     26
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   S5  H5C1 H5C2
CONECT      C7     4 C8   S5  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   O3   O4
CONECT      O1     1 S5
CONECT      O2     1 S5
CONECT      O3     2 C9  HO31
CONECT      O4     1 C9
CONECT      S5     4 C5   C7   O1   O2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     HO31    1 O3
END   
HET    ASF             26
HETNAM     ASF 3-(BUTYLSULPHONYL)-PROPANOIC ACID
FORMUL      ASF    C7 H14 O4 S1

RESIDUE   ASG     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      OSA    2 S    HOA
CONECT      OSB    1 S
CONECT      OSC    1 S
CONECT      S      4 O4   OSA  OSB  OSC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HOA    1 OSA
END   
HET    ASG             34
HETSYN     ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE; N-acety
HETSYN   2 ASG l-4-O-sulfo-beta-D-galactosamine; 2-acetamido-2-deoxy-4
HETSYN   3 ASG -O-sulfo-beta-D-galactose; 2-acetamido-2-deoxy-4-O-sulf
HETSYN   4 ASG o-D-galactose; 2-acetamido-2-deoxy-4-O-sulfo-galactose
HETNAM     ASG 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose
FORMUL      ASG    C8 H15 N1 O9 S1

RESIDUE   ASH     48
CONECT      C10    3 C11  C09  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      C14    3 C09  N13  H14
CONECT      C16    3 C05  N15  N17
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C20  N22  C28
CONECT      C24    4 C23  O25  H24 H24A
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  N06
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 C16  N04  N06
CONECT      N06    3 C02  C05  C07
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N15
CONECT      C09    3 C10  C14  C08
CONECT      N13    2 C12  C14
CONECT      N15    2 C16  C08
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 C19  N17  C29
CONECT      C20    3 C19  C21  H20
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 C24  N22  H23 H23A
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C27    4 N22  C26  H27 H27A
CONECT      C28    3 C21  C29  H28
CONECT      C29    3 C18  C28  H29
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    ASH             48
HETNAM     ASH 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimida
HETNAM   2 ASH zo[1,2-a]pyrazin-8-amine
FORMUL      ASH    C21 H19 Cl1 N6 O1

RESIDUE   ASI     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C1   C2   HA
CONECT      C1     3 CA   O1   O2
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      C2     4 CA   C    H21  H22
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HXT    1 OXT
END   
HET    ASI             15
HETNAM     ASI L-ISO-ASPARTATE
FORMUL      ASI    C4 H6 N1 O4 1-

RESIDUE   ASJ     17
CONECT      C      4 O    CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOD1    1 OD1
END   
HET    ASJ             17
HETNAM     ASJ (3S)-3-amino-4-hydroxybutanoic acid
FORMUL      ASJ    C4 H9 N1 O3

RESIDUE   ASK     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ASK             18
HETSYN     ASK ASPARTYLMETHANE
HETNAM     ASK DEHYDROXYMETHYLASPARTIC ACID
FORMUL      ASK    C5 H9 N1 O3

RESIDUE   ASL     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   C2
CONECT      OD2    1 CG
CONECT      C3     4 C2   H8   H9   H10
CONECT      C2     4 OD1  C3   C1   H11
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    ASL             25
HETNAM     ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER
FORMUL      ASL    C7 H11 N1 O6

RESIDUE   ASM     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    3 ND2  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CE2    3 ND2  CH2  HE2
CONECT      CH2    3 CH1  CE2  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HE2    1 CE2
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    ASM             23
HETNAM     ASM 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID
FORMUL      ASM    C8 H10 N2 O3

RESIDUE   ASN     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    ASN             17
HETNAM     ASN ASPARAGINE
FORMUL      ASN    C4 H8 N2 O3

RESIDUE   ASO     23
CONECT      C1     4 C2   O5   H1   H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ASO             23
HETSYN     ASO 1,5-ANHYDROSORBITOL
HETNAM     ASO 1,5-anhydro-D-glucitol
FORMUL      ASO    C6 H12 O5

RESIDUE   ASP     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    ASP             16
HETNAM     ASP ASPARTIC ACID
FORMUL      ASP    C4 H7 N1 O4

RESIDUE   ASQ     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   P
CONECT      OXT    2 C    HXT
CONECT      P      4 OD2  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ASQ             21
HETNAM     ASQ PHOSPHOASPARTATE
FORMUL      ASQ    C4 H8 N1 O7 P1

RESIDUE   ASR     19
CONECT      AS     4 O1   O2   O3   C1
CONECT      O1     1 AS
CONECT      O2     2 AS   HO2
CONECT      O3     2 AS   HO3
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   H71  H72
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 N7
CONECT      H72    1 N7
END   
HET    ASR             19
HETNAM     ASR 4-AMINOPHENYLARSONIC ACID
FORMUL      ASR    C6 H8 As1 N1 O3

RESIDUE   ASS     72
CONECT      CAA    4 CAD  H1   H2   H3
CONECT      CAD    3 CAA  CAE  H4
CONECT      CAE    3 CAD  NBE  H5
CONECT      NBE    3 CAE  CAB  CAW
CONECT      CAB    4 NBE  H6   H7   H8
CONECT      CAW    4 NBE  CBA  H9   H10
CONECT      CBA    3 CAW  NBG  CAN
CONECT      NBG    3 CBA  CAC  CBC
CONECT      CAC    4 NBG  H11  H12  H13
CONECT      CAN    3 CBA  CBB  H14
CONECT      CBB    3 CAN  CAM  CBC
CONECT      CAM    3 CBB  CAZ  H15
CONECT      CBC    3 NBG  CBB  CAL
CONECT      CAL    3 CBC  CAK  H16
CONECT      CAK    3 CAL  CAZ  H17
CONECT      CAZ    3 CAM  CAK  OOX
CONECT      OOX    2 CAZ  CAP
CONECT      CAP    4 OOX  CAO  H18  H19
CONECT      CAO    4 CAP  H20  H21  C17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAN
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 CAK
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      C17    4 CAO  C18  H22  H23
CONECT      C18    4 C17  C19  C23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C20    4 C19  N1   H27  H28
CONECT      N1     3 C20  C22  C24
CONECT      C22    4 N1   C23  H30  H31
CONECT      C23    4 C18  C22  H32  H33
CONECT      C24    4 N1   C25  H34  H35
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H36
CONECT      C27    3 C26  C28  H37
CONECT      C28    3 C27  C29  H38
CONECT      C29    3 C28  C30  H39
CONECT      C30    3 C25  C29  H40
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 C30
END   
HET    ASS             72
HETSYN     ASS ASS234, bound form
HETNAM     ASS (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperid
HETNAM   2 ASS in-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
FORMUL      ASS    C29 H39 N3 O1

RESIDUE   AST      4
CONECT      AS     3 O1   O2   O3
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      O3     1 AS
END   
HET    AST              4
HETNAM     AST ARSENITE
FORMUL      AST    As1 O3 3-

RESIDUE   ASU     24
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      S4'    2 C4'  C1'
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 S4'  C5'  C3'  H4'
CONECT      C1'    4 S4'  O1'  C2'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    ASU             24
HETNAM     ASU 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      ASU    C5 H11 O6 P1 S1

RESIDUE   ASV     44
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    3 C30  C33 H321
CONECT      C33    3 C32 H331 H332
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H20    1 O20
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H43    1 O43
END   
HET    ASV             44
HETNAM     ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
FORMUL      ASV    C13 H21 N3 O6 S1

RESIDUE   ASW     47
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C11
CONECT      N6     3 C5   S7   H5
CONECT      S7     4 N6   C8   O9   O10
CONECT      C8     4 S7   H6   H7   H8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      C11    3 C5   C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C3   C12  N14
CONECT      N14    3 C13  C15  H11
CONECT      C15    3 N14  C16  C28
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C16  C20  N22
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C15  C23  C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 N14
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
END   
HET    ASW             47
HETSYN     ASW Amsacrine
HETNAM     ASW N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfona
HETNAM   2 ASW mide
FORMUL      ASW    C21 H19 N3 O3 S1

RESIDUE   ASX     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   XD1  XD2
CONECT      XD1    1 CG
CONECT      XD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    ASX             15
HETNAM     ASX ASP/ASN AMBIGUOUS
FORMUL      ASX    C4 H6 N1 O2 X2

RESIDUE   ASY     53
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO1    1 O1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    ASY             53
HETNAM     ASY (12E)-10-oxooctadec-12-enoic acid
FORMUL      ASY    C18 H32 O3

RESIDUE   ASZ     20
CONECT      OAC    1 SAI
CONECT      SAI    4 OAC  OAE  OAD  CAG
CONECT      OAE    1 SAI
CONECT      OAD    2 SAI  HAD
CONECT      CAG    4 SAI  CAF HAG1 HAG2
CONECT      CAF    4 CAG  NAH HAF1 HAF2
CONECT      NAH    3 CAF  CAB  CAA
CONECT      CAB    4 NAH HAB1 HAB2 HAB3
CONECT      CAA    4 NAH HAA1 HAA2 HAA3
CONECT      HAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    ASZ             20
HETNAM     ASZ 2-(DIMETHYLAMINO)ETHANESULFONIC ACID
FORMUL      ASZ    C4 H11 N1 O3 S1

RESIDUE   AT1     40
CONECT      N      3 C1   H2   H3
CONECT      C      4 C1   C6   H5   H6
CONECT      O      2 C2   H1
CONECT      C1     4 N    C    C2   H4
CONECT      C2     3 O    C1   O1
CONECT      O1     1 C2
CONECT      O2     2 N1   C7
CONECT      O3     2 C4   C5
CONECT      N1     2 O2   C5
CONECT      C3     4 C7   C9   C10  C11
CONECT      C4     4 O3   P    H7   H8
CONECT      C5     3 O3   N1   C6
CONECT      C6     3 C    C5   C7
CONECT      C7     3 O2   C3   C6
CONECT      C9     4 C3   H11  H12  H13
CONECT      C10    4 C3   H14  H15  H16
CONECT      C11    4 C3   H17  H18  H19
CONECT      P      4 C4   O4   O5   O6
CONECT      O4     1 P
CONECT      O5     2 P    H9
CONECT      O6     2 P    H10
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H1     1 O
CONECT      H4     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
xxCONECT      H9     1 O5
xxCONECT      H10    1 O6
END   
HET    AT1             40
HETNAM     AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOX
HETNAM   2 AT1 AZOLYL)PROPIONIC ACID
FORMUL      AT1    C11 H19 N2 O7 P1

RESIDUE   AT2     40
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      C6     3 C7   N5   N8
CONECT      C7     3 C2   C6   H7
CONECT      C9     4 C10  N8   C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N5     2 C4   C6
CONECT      N8     3 C6   C9   HN8
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      C15    3 N12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AT2             40
HETNAM     AT2 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO
HETNAM   2 AT2 XYLATE
FORMUL      AT2    C14 H21 N3 O2

RESIDUE   AT3     26
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   S24 H3C1 H3C2
CONECT      C5     3 O7   C6   S24
CONECT      O7     1 C5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H103 H101 H102
CONECT      S24    2 C3   C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    AT3             26
HETSYN     AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINI
HETSYN   2 AT3 UM
HETNAM     AT3 ACETYLTHIOCHOLINE
FORMUL      AT3    C7 H16 N1 O1 S1 1+

RESIDUE   AT4     42
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C4   C8
CONECT      O2'    2 C2' HO2'
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    2 PA  HO1A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  S3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      S3B    2 PB  HS3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     HO2'    1 O2'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     HS3B    1 S3B
END   
HET    AT4             42
HETSYN     AT4 ADENOSINE 5'-O-(2-THIODIPHOSPHATE)
HETNAM     AT4 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE
FORMUL      AT4    C10 H15 N5 O9 P2 S1

RESIDUE   AT5     44
CONECT      O5     1 C7
CONECT      C7     3 O5   C8   C6
CONECT      C8     4 C7   C11  C10  H8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C17  C13  H12
CONECT      C17    4 C12 H171 H172 H173
CONECT      C13    4 C12 CL12  C14  H13
CONECT     CL12    1 C13
CONECT      C14    4 C13 CL16 H141 H142
CONECT     CL16    1 C14
CONECT      C10    4 C8  H101 H102 H103
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N4   O4
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C2   O3
CONECT      C2     3 C3   C1   O2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   CM2
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      O3     2 C3   CM3
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      O4     1 C5
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN4    1 N4
CONECT      HO1    1 O1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    AT5             44
HETSYN     AT5 ATPENIN A5; AA5
HETNAM     AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-H
HETNAM   2 AT5 YDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE
FORMUL      AT5    C15 H21 Cl2 N1 O5

RESIDUE   AT6     37
CONECT      C2     3 C1   C3   C9
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   N5   N7
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C10    4 C4   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C24 HN12
CONECT      C24    3 N12  O25  C26
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    2 C29  N33
CONECT      N33    1 C32
CONECT      N7     3 C6  HN71 HN72
CONECT      C9     4 C2   H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AT6             37
HETNAM     AT6 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAM
HETNAM   2 AT6 IDE
FORMUL      AT6    C16 H16 N4 O1

RESIDUE   AT7     39
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  N3'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      N3'    2 C2'  N4'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      N4'    2 N3'  N5'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      N5'    2 N4' HN5'
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HN5'    1 N5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    AT7             39
HETNAM     AT7 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monop
HETNAM   2 AT7 hosphate
FORMUL      AT7    C10 H14 N8 O6 P1 1+

RESIDUE   AT8     52
CONECT      CL2    1 C23
CONECT      C23    3 CL2  C8   C22
CONECT      C8     3 C23  C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C22    3 C23  C11  H10
CONECT      C11    3 C22  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C12    4 C11  N    H13  H14
CONECT      N      3 C12  C13  H15
CONECT      C13    4 N    C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C21  H21
CONECT      C21    3 N2   C16  C20
CONECT      C16    3 C21  N1   C17
CONECT      N1     2 C15  C16
CONECT      C20    3 C21  C19  H23
CONECT      C19    3 C20  CL1  C18
CONECT      CL1    1 C19
CONECT      C18    3 C19  CL   C17
CONECT      CL     1 C18
CONECT      C17    3 C16  C18  H24
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C22
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N2
CONECT      H23    1 C20
CONECT      H24    1 C17
END   
HET    AT8             52
HETNAM     AT8 2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3
HETNAM   2 AT8 -chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
FORMUL      AT8    C24 H22 Cl3 N3

RESIDUE   AT9     50
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3   C3'  F4
CONECT      C3     4 C2'  H2   H3   H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H9
CONECT      F4     1 C2'
CONECT      N1     3 C2   C6   H10
CONECT      N2     3 C2   H11  H12
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O1A    2 PA   H13
CONECT      O1B    2 PB   H14
CONECT      O1G    1 PG
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H15
CONECT      O3'    2 C3'  H16
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG   H17
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  PA
CONECT      O6     1 C6
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      H1     1 C1'
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C8
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 N2
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O1B
xxCONECT      H15    1 O2G
CONECT      H16    1 O3'
xxCONECT      H17    1 O3G
END   
HET    AT9             50
HETSYN     AT9 AT-9010
HETNAM     AT9 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-
HETNAM   2 AT9 yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy
HETNAM   3 AT9 -oxidanyl-phosphoryl] phosphono hydrogen phosphate
FORMUL      AT9    C11 H17 F1 N5 O13 P3

RESIDUE   ATA     63
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   CB'  CC'  HA'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 CB'  C'  HG'1 HG'2
CONECT      CC'    3 CA'  O1'  O2'
CONECT      O1'    1 CC'
CONECT      O2'    2 CC' HO'2
CONECT      C'     3 CG'  O'   N
CONECT      O'     1 C'
CONECT      N5     2 C6   C4
CONECT      C6     3 N5   N1   N11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   SG
CONECT      N3     2 C2   C4
CONECT      C4     3 N5   N3   N7
CONECT      N      3 C'   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 C2   CB
CONECT      N7     3 C4   C8   H7
CONECT      N11    3 C6   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      ND     3 C    CAD  HN'
CONECT      CAD    4 ND   CD  HA'1 HA'2
CONECT      CD     3 CAD  OD   OT'
CONECT      OD     1 CD
CONECT      OT'    2 CD   HO'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HO'2    1 O2'
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H7     1 N7
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN'    1 ND
CONECT     HA'1    1 CAD
CONECT     HA'2    1 CAD
CONECT      HO'    1 OT'
END   
HET    ATA             63
HETNAM     ATA ATRAZINE GLUTATHIONE CONJUGATE
FORMUL      ATA    C18 H30 N8 O6 S1

RESIDUE   ATC     67
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C42  C43
CONECT      C42    4 N4  H421 H422 H423
CONECT      C43    4 N4  H431 H432 H433
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51A  H52
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C61  H61  H62
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  H10
CONECT      C1A    3 C61  C10  C11
CONECT      C11    3 C1A  O11  C1B
CONECT      O11    1 C11
CONECT      C1B    3 C51  C11  C12
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    2 C12  HO2
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      O1C    2 C1C HOC1
CONECT      N9     3 C9   C91  HN9
CONECT      C91    3 N9   O91  C92
CONECT      O91    1 C91
CONECT      C92    4 C91  N92 H921 H922
CONECT      N92    3 C92  C93  C94
CONECT      C93    4 N92 H931 H932 H933
CONECT      C94    4 N92 H941 H942 H943
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H41    1 C41
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C51
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 O10
CONECT      HO2    1 O12
CONECT     HOC1    1 O1C
CONECT      HN9    1 N9
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H943    1 C94
END   
HET    ATC             67
HETNAM     ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYC
HETNAM   2 ATC LINE
FORMUL      ATC    C25 H30 N4 O8

RESIDUE   ATD     36
CONECT      P      4 OP1  OP2  OP3  O3'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'5    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    ATD             36
HETNAM     ATD THYMIDINE-3'-PHOSPHATE
FORMUL      ATD    C10 H15 N2 O8 P1

RESIDUE   ATE     50
CONECT      O1     2 C3   HO1
CONECT      C3     4 O1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C10  H11  H12
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C10    4 C1   C5   C19  C9
CONECT      C19    4 C10 H191 H192 H193
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C8     4 C9   C7   C14  H8
CONECT      C7     4 C6   C8   H71  H72
CONECT      C14    4 C8   C15  C13  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C13    4 C14  C12  C18  C17
CONECT      C12    4 C11  C13 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    3 C13  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ATE             50
HETNAM     ATE 16,17-ANDROSTENE-3-OL
FORMUL      ATE    C19 H30 O1

RESIDUE   ATF     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB   F1B  F2B
CONECT      F1B    1 C3B
CONECT      F2B    1 C3B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATF             49
HETNAM     ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ATF    C11 H16 F2 N5 O12 P3

RESIDUE   ATG     47
CONECT      PG     4 O1G  O2G  S3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      S3G    2 PG  HSG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
CONECT     HSG3    1 S3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATG             47
HETNAM     ATG PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
FORMUL      ATG    C10 H16 N5 O12 P3 S1

RESIDUE   ATH     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     4 C3   C5   OH   H4
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      O5     1 C6
CONECT      O6     1 C6
CONECT      OH     2 C4   HH
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HH     1 OH
END   
HET    ATH             16
HETNAM     ATH 4-HYDROXY-ACONITATE ION
FORMUL      ATH    C6 H3 O7 3-

RESIDUE   ATI     71
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     4 C2   O4   C9   H3
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C3   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    3 C12  O14  N18
CONECT      O14    1 C13
CONECT      C15    4 C12  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N25
CONECT      O21    1 C20
CONECT      C22    4 C19  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      N25    3 C20  C26  H25
CONECT      C26    4 N25  C27  C29  H26
CONECT      C27    3 C26  O28  O33
CONECT      O28    1 C27
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT      O33    2 C27  H33
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 O31
CONECT      H33    1 O33
END   
HET    ATI             71
HETSYN     ATI AMASTATIN
HETNAM     ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTI
HETNAM   2 ATI C ACID
FORMUL      ATI    C21 H38 N4 O8

RESIDUE   ATJ     13
CONECT      P      4 OA1  O1   O2B  HP1
CONECT      OA1    2 P   H1A1
CONECT      O1     1 P
CONECT      O2B    2 P    C2B
CONECT      C2B    4 O2B  C1B H2B1 H2B2
CONECT      C1B    4 C2B H1B1 H1B2 H1B3
xxCONECT     H1A1    1 OA1
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      HP1    1 P
END   
HET    ATJ             13
HETNAM     ATJ ETHYL HYDROGEN PHOSPHONATE
FORMUL      ATJ    C2 H7 O3 P1

RESIDUE   ATK     52
CONECT      N1     2 C11  C15
CONECT      N4     2 C12  C14
CONECT      C11    3 N1   C12  H11
CONECT      C12    3 N4   C11  N13
CONECT      N13    3 C12  C17  N20
CONECT      C14    3 N4   C15  N15
CONECT      C15    3 N1   C14  H15
CONECT      N15    3 C14  C35  C38
CONECT      C17    3 N13  C18  C47
CONECT      C18    3 C17  C28  C44
CONECT      N20    2 N13  C28
CONECT      C28    3 C18  N20  H28
CONECT      C35    3 N15  C36  H35
CONECT      C36    3 C35  C37  C66
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 N15  C37  H38
CONECT      C44    3 C18  C45  H44
CONECT      N44    3 C46  C48 HN44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 N44  C45  C47
CONECT      C47    3 C17  C46  H47
CONECT      C48    4 N44  C57  C60  H48
CONECT      C57    4 C48  C58  H57 H57A
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    4 C58  C60  H59 H59A
CONECT      C60    4 C48  C59  H60 H60A
CONECT      O61    1 C68
CONECT      O63    2 C68 HO63
CONECT      C66    4 C36  C68  H66 H66A
CONECT      C68    3 O61  O63  C66
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H44    1 C44
CONECT     HN44    1 N44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HO63    1 O63
CONECT      H66    1 C66
CONECT     H66A    1 C66
END   
HET    ATK             52
HETNAM     ATK (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-y
HETNAM   2 ATK l}-1H-pyrrol-3-yl)acetic acid
FORMUL      ATK    C22 H22 N6 O2

RESIDUE   ATL     38
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C6'    4 C4'  O2' H9'1 H9'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      OXT    2 P    HXT
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H9'1    1 C6'
CONECT     H9'2    1 C6'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
xxCONECT      HXT    1 OXT
END   
HET    ATL             38
HETNAM     ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC
HETNAM   2 ATL LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ATL    C11 H15 N2 O9 P1

RESIDUE   ATM     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    ATM             37
HETNAM     ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
FORMUL      ATM    C10 H14 N5 O7 P1

RESIDUE   ATO     10
CONECT      C1     4 C2   H13  H12  H11
CONECT      C2     3 C1   C3   O4
CONECT      C3     4 C2   CL   H32  H31
CONECT      O4     1 C2
CONECT      CL     1 C3
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    ATO             10
HETNAM     ATO CHLOROACETONE
FORMUL      ATO    C3 H5 Cl1 O1

RESIDUE   ATP     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATP             47
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE
FORMUL      ATP    C10 H16 N5 O13 P3

RESIDUE   ATQ     12
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   S3   N2
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      N2     3 C2  HN21 HN22
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    ATQ             12
HETNAM     ATQ 2-AMINOTHIAZOLINE
FORMUL      ATQ    C3 H6 N2 S1

RESIDUE   ATR     47
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P2'
CONECT      P2'    4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P2'
CONECT      O2P    2 P2' HOP2
CONECT      O3P    2 P2' HOP3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATR             47
HETNAM     ATR 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
FORMUL      ATR    C10 H16 N5 O13 P3

RESIDUE   ATS     49
CONECT      AS1    4 OG2  OG3  OG1  C3B
CONECT      OG2    2 AS1  HO2
CONECT      OG3    2 AS1  HO3
CONECT      OG1    1 AS1
CONECT      PA     4 O5'  O11  O13  O12
CONECT      O5'    2 PA   C5'
CONECT      O11    2 PA   HOB
CONECT      O13    2 PA   PB
CONECT      O12    1 PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      PB     4 O13  OB2  C3B  OB1
CONECT      OB2    1 PB
CONECT      C3B    4 AS1  PB  H3B1 H3B2
CONECT      OB1    2 PB   HB1
CONECT      HO2    1 OG2
CONECT      HO3    1 OG3
xxCONECT      HOB    1 O11
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT      HB1    1 OB1
END   
HET    ATS             49
HETNAM     ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPH
HETNAM   2 ATS ATE
FORMUL      ATS    C11 H18 As1 N5 O12 P2

RESIDUE   ATT     37
CONECT      C1     4 C2   N1   C4   H1
CONECT      C2     3 C1   O1   N2
CONECT      C3     4 N2   H31  H32  H33
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 N4   S1   N
CONECT      C12    3 N3   S1   S2
CONECT      N3     2 C12  N4
CONECT      N4     2 C11  N3
CONECT      S1     2 C11  C12
CONECT      S2     2 C12  HS2
CONECT      N      3 C11  C    HN
CONECT      C      3 N    O    N1
CONECT      O      1 C
CONECT      N1     3 C1   C    HN1
CONECT      O1     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C7   C5   H6
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HS2    1 S2
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
END   
HET    ATT             37
HETNAM     ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METH
HETNAM   2 ATT YL-3-PHENYL-PROPIONAMIDE
FORMUL      ATT    C13 H15 N5 O2 S2

RESIDUE   ATU     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   O4
CONECT      C3     4 C2   C12 HC31 HC32
CONECT      O4     1 C2
CONECT      C5     3 C6   C10  C13
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C13  C15  H11
CONECT      C12    3 C3   C13  C14
CONECT      C13    3 C5   N11  C12
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 N11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N20
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C18  O21  O22
CONECT      O21    1 N20
CONECT      O22    1 N20
CONECT      HN1    1 N1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    ATU             33
HETSYN     ATU ALSTERPAULLONE
HETNAM     ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6
HETNAM   2 ATU -ONE
FORMUL      ATU    C16 H11 N3 O3

RESIDUE   ATV     30
CONECT      OAA    1 CAL
CONECT      OAB    1 CAM
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAC  CAO  HAG
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    4 OAK  CAR  HAI HAIA
CONECT      CAJ    4 CAR  NAS  HAJ HAJA
CONECT      OAK    2 CAI  CAR
CONECT      CAL    3 OAA  CAO  NAS
CONECT      CAM    3 OAB  CAP  NAS
CONECT      CAN    3 CAE  CAF  CAQ
CONECT      CAO    3 CAG  CAL  CAQ
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    3 CAN  CAO  CAP
CONECT      CAR    4 CAI  CAJ  OAK  HAR
CONECT      NAS    3 CAJ  CAL  CAM
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAR    1 CAR
END   
HET    ATV             30
HETSYN     ATV N-(2,3-epoxypropyl)-1,8-naphthalimide
HETNAM     ATV 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3
HETNAM   2 ATV (2H)-dione
FORMUL      ATV    C15 H11 N1 O3

RESIDUE   ATW     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   N4   N13
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N15
CONECT      C6     3 N1   C5   H6
CONECT      N13    3 C3   C17  N20
CONECT      N15    3 C5   C26  C29
CONECT      C17    3 N13  C18  C38
CONECT      C18    3 C17  C19  C35
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 N13  C19
CONECT      C26    3 N15  C27  H26
CONECT      C27    3 C26  C28  C57
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 N15  C28  H29
CONECT      C35    3 C18  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  N44
CONECT      C38    3 C17  C37  H38
CONECT      N44    3 C37  C46 HN44
CONECT      C46    4 N44  C48  C51  H46
CONECT      C48    4 C46  H48 H48A H48B
CONECT      C51    4 C46  H51 H51A H51B
CONECT      C57    4 C27  C59  H57 H57A
CONECT      C59    3 C57  O61  O63
CONECT      O61    1 C59
CONECT      O63    2 C59 HO63
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     HN44    1 N44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO63    1 O63
END   
HET    ATW             48
HETNAM     ATW (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-y
HETNAM   2 ATW l}-1H-pyrrol-3-yl)acetic acid
FORMUL      ATW    C20 H20 N6 O2

RESIDUE   ATX     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C5     3 C    N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   C6
CONECT      O1     2 C5   C2
CONECT      C6     4 C2   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    ATX             29
HETSYN     ATX 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
HETNAM     ATX (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPA
HETNAM   2 ATX N-1-ONE
FORMUL      ATX    C9 H15 N3 O2

RESIDUE   ATY     46
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HPA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HPB2
CONECT      O3B    2 PB  HPB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CR
CONECT      CR     3 O3'  OR   CHR
CONECT      OR     1 CR
CONECT      CHR    4 CR  HHR3 HHR2 HHR1
CONECT      C2'    4 C3'  C1' H2'2 H2'1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C6     3 N1   C5   H6
xxCONECT     HPA2    1 O2A
xxCONECT     HPB2    1 O2B
xxCONECT     HPB3    1 O3B
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HHR3    1 CHR
CONECT     HHR2    1 CHR
CONECT     HHR1    1 CHR
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H6     1 C6
END   
HET    ATY             46
HETNAM     ATY 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
FORMUL      ATY    C12 H18 N2 O12 P2

RESIDUE   ATZ     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N11
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      N11    3 C6   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    ATZ             28
HETSYN     ATZ ATRAZINE
HETNAM     ATZ 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE
FORMUL      ATZ    C8 H14 Cl1 N5

RESIDUE    AU      1
END   
HET    AU               1
HETNAM     AU  GOLD ION
FORMUL      AU     Au1 1+

RESIDUE   AU0     70
CONECT      N      2 C10  C11
CONECT      C      4 O    H2   H3   H4
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   C9
CONECT      C10    3 N    C4   N1
CONECT      C11    4 N    C12  C18  H
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  CL
CONECT      C16    3 C15  C17  CL1
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C11  C19  N1   H1
CONECT      C19    3 C18  C20  C24
CONECT      C2     3 C1   C3   H5
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  CL2
CONECT      C23    3 C22  C24  CL3
CONECT      C24    3 C19  C23  H20
CONECT      C25    3 N1   N2   O2
CONECT      C26    4 C27  N2   H22  H21
CONECT      C27    4 C26  N3   H23  H24
CONECT      C28    3 C29  N3   O3
CONECT      C29    4 C28  N2   H26  H27
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C10  C3   C5
CONECT      C5     3 C4   C9   O1
CONECT      C6     4 C7   C8   O1   H7
CONECT      C7     4 C6   H8   H9   H10
CONECT      C8     4 C6   H13  H12  H11
CONECT      C9     3 C1   C5   H14
CONECT      N1     3 C10  C18  C25
CONECT      N2     3 C25  C26  C29
CONECT      N3     3 C27  C28  H25
CONECT      O1     2 C5   C6
CONECT      O2     1 C25
CONECT      O3     1 C28
CONECT      CL     1 C15
CONECT      CL1    1 C16
CONECT      CL2    1 C22
CONECT      CL3    1 C23
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H      1 C11
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H1     1 C18
CONECT      H5     1 C2
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C24
CONECT      H22    1 C26
CONECT      H21    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H13    1 C8
CONECT      H12    1 C8
CONECT      H11    1 C8
CONECT      H14    1 C9
CONECT      H25    1 N3
END   
HET    AU0             70
HETSYN     AU0 4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-meth
HETSYN   2 AU0 oxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]c
HETSYN   3 AU0 arbonyl]piperazin-2-one
HETNAM     AU0 Caylin-1
FORMUL      AU0    C30 H28 Cl4 N4 O4

RESIDUE   AU1     43
CONECT      O1A    2 PA   H1
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      O2A    1 PA
CONECT      N3A    3 PA   PB   H2
CONECT      PB     4 N3A  O2B  O1B  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H3
CONECT      O3B    2 PB   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H14
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H15  H16
xxCONECT      H1     1 O1A
CONECT      H2     1 N3A
xxCONECT      H3     1 O1B
xxCONECT      H4     1 O3B
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C1'
CONECT      H13    1 C8
CONECT      H14    1 C2
CONECT      H15    1 N6
CONECT      H16    1 N6
END   
HET    AU1             43
HETSYN     AU1 Adenosine 5-(alpha,beta-imido)diphosphate
HETNAM     AU1 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine
FORMUL      AU1    C10 H16 N6 O9 P2

RESIDUE   AU2     47
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     4 C2   N    H2   H3
CONECT      C4     4 C5   N    H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     3 C5   N1   N2
CONECT      C7     3 N1   C8   C12
CONECT      N1     3 C6   C7   H8
CONECT      N2     2 C6   C12
CONECT      C9     3 C8   C10  H10
CONECT      C8     3 C7   C9   H11
CONECT      CL1    1 C14
CONECT      C14    3 CL1  C15  C13
CONECT      C15    3 C14  C16  C
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H12
CONECT      C20    3 C21  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C      3 C1   C15  CL
CONECT      CL     1 C
CONECT      C13    3 C2   C14  H17
CONECT      N      4 C3   C4   H18  H19
CONECT      C12    3 C7   N2   C11
CONECT      C11    3 C12  C10  H20
CONECT      C10    3 C9   C11  H21
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 N1
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C13
CONECT      H18    1 N
CONECT      H19    1 N
CONECT      H20    1 C11
CONECT      H21    1 C10
END   
HET    AU2             47
HETNAM     AU2 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4
HETNAM   2 AU2 -phenyl-phenyl]methyl]azanium
FORMUL      AU2    C22 H20 Cl2 N3 1+

RESIDUE   AU3      1
END   
HET    AU3              1
HETNAM     AU3 GOLD 3+ ION
FORMUL      AU3    Au1 3+

RESIDUE   AU4     43
CONECT      C14    4 N15 H141 H142 H143
CONECT      N15    3 C14  C15  C12
CONECT      C15    4 N15 H151 H152 H153
CONECT      C12    3 N15  C7   C11
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C13
CONECT      C13    4 C9   N8   C4   H13
CONECT      N8     3 C13 HN81 HN82
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   N16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N16    3 C1   C17  C16
CONECT      C17    4 N16 H171 H172 H173
CONECT      C16    4 N16 H161 H162 H163
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AU4             43
HETNAM     AU4 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE)
FORMUL      AU4    C17 H23 N3

RESIDUE   AU5     65
CONECT      O      1 C4
CONECT      C4     3 O    N2   N3
CONECT      N2     3 C4   C10  C2
CONECT      C10    4 N2  H101 H102 H103
CONECT      C2     3 N2   C3   C1
CONECT      C3     3 C2   N    H3
CONECT      N      2 C3   C
CONECT      N3     3 C4   C5   C1
CONECT      C5     4 N3   C9   C6   H5
CONECT      C9     4 C5   C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C1     3 C2   N3   N1
CONECT      N1     2 C1   C
CONECT      C      3 N    N1   N4
CONECT      N4     3 C    C11  H4
CONECT      C11    3 N4   C16  C12
CONECT      C16    3 C11  O1   C15
CONECT      O1     2 C16  C17
CONECT      C17    4 O1  H171 H172 H173
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  O2
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     2 C14  C18
CONECT      C18    4 O2   C22  C19  H18
CONECT      C22    4 C18  C21 H221 H222
CONECT      C21    4 C22  N5  H211 H212
CONECT      N5     3 C21  C23  C20
CONECT      C23    4 N5  H231 H232 H233
CONECT      C20    4 N5   C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    AU5             65
HETNAM     AU5 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)
HETNAM   2 AU5 OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE
FORMUL      AU5    C24 H32 N6 O3

RESIDUE   AU6     34
CONECT      OAB    2 CAO  H1
CONECT      CAO    3 OAB  OAD  CAT
CONECT      OAD    1 CAO
CONECT      CAT    3 CAO  CAL  CAG
CONECT      CAL    3 CAT  CAS  H2
CONECT      CAG    3 CAT  CAE  H3
CONECT      CAE    3 CAG  CAF  H4
CONECT      CAF    3 CAE  CAS  H5
CONECT      CAS    3 CAL  CAF  NAN
CONECT      NAN    3 CAS  CAP  H6
CONECT      CAP    3 NAN  OAC  NAM
CONECT      OAC    1 CAP
CONECT      NAM    3 CAP  CAR  H7
CONECT      CAR    3 NAM  CAJ  CAK
CONECT      CAJ    3 CAR  CAH  H8
CONECT      CAH    3 CAJ  CAQ  H9
CONECT      CAQ    3 CAH  CAA  CAI
CONECT      CAA    4 CAQ  H10  H11  H12
CONECT      CAI    3 CAQ  CAK  H13
CONECT      CAK    3 CAR  CAI  H14
CONECT      H1     1 OAB
CONECT      H2     1 CAL
CONECT      H3     1 CAG
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 NAN
CONECT      H7     1 NAM
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAI
CONECT      H14    1 CAK
END   
HET    AU6             34
HETNAM     AU6 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
FORMUL      AU6    C15 H14 N2 O3

RESIDUE   AU7     55
CONECT      C4     3 C5   C10  C3
CONECT      C14    3 C15  C19  O13
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C3   CL9
CONECT      C10    4 C4   C11  C12  H6
CONECT      C12    4 C11  C10  H7   H8
CONECT      C3     3 C4   C8   C2
CONECT      C1     4 C2   H9   H10  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  N23
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H14
CONECT      C2     4 C3   C1   O13  H15
CONECT      C20    3 C18  C21  C29
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  N23  H16
CONECT      C24    3 C21  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  O27  O28
CONECT      C29    4 C20  C30  C31  H19
CONECT      C30    4 C29  C31  H20  H21
CONECT      C31    4 C29  C30  H22  H23
CONECT      N23    2 C17  C22
CONECT      O13    2 C14  C2
CONECT      O27    2 C26  H24
CONECT      O28    1 C26
CONECT      CL9    1 C8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 O27
END   
HET    AU7             55
HETNAM     AU7 (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]
HETNAM   2 AU7 -4-cyclopropylquinolin-3-yl}prop-2-enoic acid
FORMUL      AU7    C26 H24 Cl1 N1 O3

RESIDUE   AU8     28
CONECT      C1     3 C6   C    C2
CONECT      C3     3 C4   CL   C2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   H1
CONECT      C8     3 C9   C7   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C7   H6
CONECT      CL1    1 C5
CONECT      C      4 C1   N    H7   H8
CONECT      N      4 C    H9   H10  H11
CONECT      CL     1 C3
CONECT      C2     3 C1   C3   H12
CONECT      C7     3 C4   C8   C12
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 C2
END   
HET    AU8             28
HETNAM     AU8 [3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
FORMUL      AU8    C13 H12 Cl2 N1 1+

RESIDUE   AUB     62
CONECT      C22    3 C21  C23  H1
CONECT      C24    3 C25  C23  H2
CONECT      C21    3 C22  C20  H3
CONECT      C25    3 C24  C20  H4
CONECT      C23    3 C22  C24  C28
CONECT      C20    3 C21  C25  O19
CONECT      C28    3 C23  O29  O30
CONECT      C26    3 N18  N11  O27
CONECT      C14    4 C15  C13  H5   H6
CONECT      C12    4 C17  C13  H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C17    4 C12  C16  H11  H12
CONECT      C6     4 C1   C5   H13  H14
CONECT      C9     4 C1   C3   H15  H16
CONECT      C4     4 C5   C3   H17  H18
CONECT      C2     4 C1   C7   H19  H20
CONECT      C10    4 C5   C7   H21  H22
CONECT      C8     4 C3   C7   H23  H24
CONECT      C1     4 C6   C9   C2   H25
CONECT      C5     4 C6   C4   C10  H26
CONECT      C3     4 C9   C4   C8   H27
CONECT      C13    4 C14  C12  N18  H28
CONECT      C16    4 C15  C17  O19  H29
CONECT      C7     4 C2   C10  C8   N11
CONECT      N18    3 C26  C13  H30
CONECT      N11    3 C26  C7   H31
CONECT      O29    1 C28
CONECT      O27    1 C26
CONECT      O30    2 C28  H32
CONECT      O19    2 C20  C16
CONECT      H1     1 C22
CONECT      H2     1 C24
CONECT      H3     1 C21
CONECT      H4     1 C25
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 C1
CONECT      H26    1 C5
CONECT      H27    1 C3
CONECT      H28    1 C13
CONECT      H29    1 C16
CONECT      H30    1 N18
CONECT      H31    1 N11
CONECT      H32    1 O30
END   
HET    AUB             62
HETNAM     AUB 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl
HETNAM   2 AUB carbamoyl]amino}cyclohexyl)oxy]benzoic acid
FORMUL      AUB    C24 H32 N2 O4

RESIDUE   AUC      5
CONECT      AU     2 C1   C2
CONECT      C1     2 AU   N1
CONECT      N1     1 C1
CONECT      C2     2 AU   N2
CONECT      N2     1 C2
END   
HET    AUC              5
HETNAM     AUC GOLD (I) CYANIDE ION
FORMUL      AUC    C2 Au1 N2

RESIDUE   AUD     15
CONECT      CAJ    4 CAC  HAJ  HAK  HAL
CONECT      CAC    3 CAJ  OAB  CAD
CONECT      OAB    2 CAC  SAA
CONECT      SAA    4 OAB  OAG  OAH  NAF
CONECT      OAG    1 SAA
CONECT      OAH    1 SAA
CONECT      NAF    3 SAA  CAE  HAF
CONECT      CAE    3 NAF  OAI  CAD
CONECT      OAI    1 CAE
CONECT      CAD    3 CAC  CAE  HAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAJ
CONECT      HAL    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAF    1 NAF
END   
HET    AUD             15
HETSYN     AUD 6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione
HETNAM     AUD Acesulfame
FORMUL      AUD    C4 H5 N1 O4 S1

RESIDUE   AUE     30
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  N18
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 N01  C05  N17
CONECT      N07    2 C04  C08
CONECT      C08    3 N07  C09  N19
CONECT      C09    3 C08  N10  C11
CONECT      N10    2 C05  C09
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  CL
CONECT      C16    3 C11  C15  H4
CONECT      N17    3 C06  H5   H6
CONECT      N18    3 C02  H7   H8
CONECT      N19    3 C08  H9   H10
CONECT      CL     1 C15
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 N17
CONECT      H6     1 N17
CONECT      H7     1 N18
CONECT      H8     1 N18
CONECT      H9     1 N19
CONECT      H10    1 N19
END   
HET    AUE             30
HETNAM     AUE 6-(3-chlorophenyl)pteridine-2,4,7-triamine
FORMUL      AUE    C12 H10 Cl1 N7

RESIDUE   AUF     23
CONECT      AU1    1 P1
CONECT      P1     4 AU1  C5   C3   C1
CONECT      C5     4 P1   C6   H1   H2
CONECT      C6     4 C5   H3   H4   H5
CONECT      C3     4 P1   C4   H6   H7
CONECT      C4     4 C3   H8   H9   H10
CONECT      C1     4 P1   C2   H11  H12
CONECT      C2     4 C1   H13  H14  H15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C2
END   
HET    AUF             23
HETSYN     AUF gold(I)-triethylphosphane
HETNAM     AUF triethylphosphanuidylgold(1+)
FORMUL      AUF    C6 H15 Au1 P1

RESIDUE   AUG     30
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N03  N18
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 N01  C05  N17
CONECT      N07    2 C04  C08
CONECT      C08    3 N07  C09  N19
CONECT      C09    3 C08  N10  C11
CONECT      N10    2 C05  C09
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  BR
CONECT      C16    3 C11  C15  H4
CONECT      N17    3 C06  H5   H6
CONECT      N18    3 C02  H7   H8
CONECT      N19    3 C08  H9   H10
CONECT      BR     1 C15
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 N17
CONECT      H6     1 N17
CONECT      H7     1 N18
CONECT      H8     1 N18
CONECT      H9     1 N19
CONECT      H10    1 N19
END   
HET    AUG             30
HETNAM     AUG 6-(3-bromophenyl)pteridine-2,4,7-triamine
FORMUL      AUG    C12 H10 Br1 N7

RESIDUE   AUH     56
CONECT      C1     4 C2   C    H1   H2
CONECT      N1     3 C15  C16  H3
CONECT      C2     3 C1   C3   C7
CONECT      N2     2 C15  C21
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C22
CONECT      C12    4 C11  N    H11  H12
CONECT      C13    4 C14  N    H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 N1   N2   C14
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N2   C16  C20
CONECT      C22    3 C11  C23  H21
CONECT      C23    3 C8   C22  O
CONECT      C24    4 O    H22  H23  H24
CONECT      O      2 C23  C24
CONECT      C      4 C1   H25  H26  H27
CONECT      N      3 C12  C13  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 N
END   
HET    AUH             56
HETNAM     AUH 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-
HETNAM   2 AUH methoxy-phenyl]methyl]ethanamine
FORMUL      AUH    C25 H27 N3 O1

RESIDUE   AUI     61
CONECT      O13    1 C1
CONECT      C1     3 O13  C4   C2
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C9   C3   H34
CONECT      C3     3 N10  C11  C2
CONECT      C11    4 C3   H5   H6   H7
CONECT      C2     3 C1   C3   C12
CONECT      C12    4 C2   C14  H9   H10
CONECT      C14    3 C12  C15  H11
CONECT      C15    3 C14  C26  C16
CONECT      C26    4 C15  H12  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C27  C20
CONECT      C27    4 C19  H20  H21  H22
CONECT      C20    4 C19  C21  H23  H24
CONECT      C21    4 C20  O28  C22  H25
CONECT      O28    2 C21  H26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H28  H29  H30
CONECT      C25    4 C23  H31  H32  H33
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 O28
CONECT      H27    1 C22
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 N10
END   
HET    AUI             61
HETSYN     AUI Dehydroxy-aurachin RE
HETNAM     AUI 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-t
HETNAM   2 AUI rien-1-yl]-2-methylquinolin-4(1H)-one
FORMUL      AUI    C25 H33 N1 O2

RESIDUE   AUJ     54
CONECT      CAB    4 CAX  H1   H2   H3
CONECT      OAH    2 CBC  H4
CONECT      OAG    1 PBE
CONECT      CAC    4 CBC  H5   H6   H7
CONECT      OAI    2 PBD  H8
CONECT      OAK    2 PBE  H9
CONECT      CAA    4 C2   H10  H11  H12
CONECT      CAN    4 CAO  OAS  H13  H14
CONECT      CAO    4 CAN  CAZ  H15  H16
CONECT      CAP    4 NBB  C5   H17  H18
CONECT      CAX    3 CAB  CAZ  NBB
CONECT      CAZ    3 CAO  CAX  SAU
CONECT      NAD    3 C4   H19  H20
CONECT      OAF    1 PBD
CONECT      OAJ    2 PBD  H21
CONECT      OAS    2 CAN  PBE
CONECT      OAT    2 PBD  PBE
CONECT      SAU    2 CAZ  CBA
CONECT      CBA    3 SAU  CBC  NBB
CONECT      CBC    4 OAH  CAC  CBA OBC1
CONECT      NBB    3 CAP  CAX  CBA
CONECT      PBD    4 OAI  OAF  OAJ  OAT
CONECT      PBE    4 OAG  OAK  OAS  OAT
CONECT      N1     2 C2   C6
CONECT      C2     3 CAA  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 NAD  N3   C5
CONECT      C5     3 CAP  C4   C6
CONECT      C6     3 N1   C5   H23
CONECT     OBC1    2 CBC OC11
CONECT     OC11    2OBC1  H24
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 OAH
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
xxCONECT      H8     1 OAI
xxCONECT      H9     1 OAK
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 NAD
CONECT      H20    1 NAD
xxCONECT      H21    1 OAJ
CONECT      H23    1 C6
CONECT      H24    1OC11
END   
HET    AUJ             54
HETNAM     AUJ 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{
HETNAM   2 AUJ S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiaz
HETNAM   3 AUJ ol-5-yl]ethyl phosphono hydrogen phosphate
FORMUL      AUJ    C14 H23 N4 O10 P2 S1 1+

RESIDUE   AUK     61
CONECT      O27    1 C7
CONECT      C7     3 O27  C8   C2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C28  N10
CONECT      C28    4 C9   H28 H28A H28B
CONECT      N10    3 C9   O26  C3
CONECT      O26    2 N10 HO26
CONECT      C3     3 N10  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C7   C3   C1
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C23  C14
CONECT      C23    4 C13  H23 H23A H23B
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C24  C18
CONECT      C24    4 C17  H24 H24A H24B
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C25    4 C21  H25 H25A H25B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO26    1 O26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    AUK             61
HETSYN     AUK Aurachin C
HETNAM     AUK 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,
HETNAM   2 AUK 6,10-trien-1-yl]quinolin-4(1H)-one
FORMUL      AUK    C25 H33 N1 O2

RESIDUE   AUL     88
CONECT      O36    1 C35
CONECT      C35    3 O36  C37  N34
CONECT      C37    4 C35  C38  H1   H2
CONECT      C38    4 C37  C39  H3   H4
CONECT      C39    4 C38  C40  H6   H5
CONECT      C40    4 C39  C41  H8   H7
CONECT      C41    4 C40  C42  H10  H9
CONECT      C42    4 C41  C43  H12  H11
CONECT      C43    4 C42  C44  H13  H14
CONECT      C44    4 C43  C45  H16  H15
CONECT      C45    4 C44  O46  H18  H17
CONECT      O46    2 C45  H19
CONECT      N34    3 C35  C33  H20
CONECT      C33    4 N34  C32  H22  H21
CONECT      C32    4 C33  C31  H23  H24
CONECT      C31    4 C32  C30  H25  H26
CONECT      C30    3 C31  C29  H37
CONECT      C29    3 C30  C5   H5M
CONECT      C5     3 C29  C6   C4
CONECT      C6     3 C5   N1   H27
CONECT      N1     3 C6   C2   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H28
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C1'    4 N1   O4'  C2'  H29
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H30
CONECT      C3'    4 C4'  O3'  C2'  H31
CONECT      O3'    2 C3'  H32
CONECT      C2'    4 C1'  C3'  H34  H33
CONECT      C5'    4 C4'  O5'  H35  H36
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H38
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H39
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    2 PG   H40
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H41
CONECT      H1     1 C37
CONECT      H2     1 C37
CONECT      H3     1 C38
CONECT      H4     1 C38
CONECT      H6     1 C39
CONECT      H5     1 C39
CONECT      H8     1 C40
CONECT      H7     1 C40
CONECT      H10    1 C41
CONECT      H9     1 C41
CONECT      H12    1 C42
CONECT      H11    1 C42
CONECT      H13    1 C43
CONECT      H14    1 C43
CONECT      H16    1 C44
CONECT      H15    1 C44
CONECT      H18    1 C45
CONECT      H17    1 C45
CONECT      H19    1 O46
CONECT      H20    1 N34
CONECT      H22    1 C33
CONECT      H21    1 C33
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H37    1 C30
CONECT      H5M    1 C29
CONECT      H27    1 C6
CONECT      H28    1 N3
CONECT      H29    1 C1'
CONECT      H30    1 C4'
CONECT      H31    1 C3'
CONECT      H32    1 O3'
CONECT      H34    1 C2'
CONECT      H33    1 C2'
CONECT      H35    1 C5'
CONECT      H36    1 C5'
xxCONECT      H38    1 O1A
xxCONECT      H39    1 O2B
xxCONECT      H40    1 O1G
xxCONECT      H41    1 O2G
END   
HET    AUL             88
HETNAM     AUL 2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en
HETNAM   2 AUL -1-yl}uridine 5'-(tetrahydrogen triphosphate)
FORMUL      AUL    C24 H42 N3 O16 P3

RESIDUE   AUN     50
CONECT      C10    3 C07  C11  N15
CONECT      N12    3 C13  C11  C14
CONECT      C13    4 N12  H1   H2   H3
CONECT      C21    3 C22  C24  N20
CONECT      C22    3 C21  N23  H4
CONECT      C24    3 C21  C25  C30
CONECT      C26    3 C25  C27  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  O03  C16  H9
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C09
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C04  C08  H13
CONECT      C11    3 C10  N12  H14
CONECT      C14    3 N12  N15  H15
CONECT      N15    2 C10  C14
CONECT      C16    3 C02  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H16
CONECT      C19    3 N18  N20  N23
CONECT      N20    3 C21  C19  H17
CONECT      N23    2 C22  C19
CONECT      C25    3 C24  C26  H19
CONECT      C27    3 C26  C29  BR1
CONECT      C29    3 C27  C30  H20
CONECT      C30    3 C24  C29  H21
CONECT      BR1    1 C27
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 N18
CONECT      H17    1 N20
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C30
END   
HET    AUN             50
HETNAM     AUN (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-
HETNAM   2 AUN [4-(1-methylimidazol-4-yl)phenoxy]propanamide
FORMUL      AUN    C22 H20 Br1 N5 O2

RESIDUE   AUO    116
CONECT      O6     2 C6   H1
CONECT      C6     4 O6   C5   H2   H3
CONECT      C5     4 C6   C4   O5   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   C2   H7
CONECT      O3     2 C3   H8
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O32  H9
CONECT      C2     4 C3   C1   O2   H10
CONECT      O2     2 C2   H11
CONECT      O61    2 C61  H12
CONECT      C61    4 O61  C51  H13  H14
CONECT      C51    4 C61  C41  O51  H15
CONECT      C41    4 C51  O41  C31  H16
CONECT      O41    2 C41  H17
CONECT      C31    4 C41  O31  C21  H18
CONECT      O31    2 C31  H19
CONECT      O51    2 C51  C11
CONECT      C11    4 O51  C21  O22  H20
CONECT      C21    4 C31  C11  O21  H21
CONECT      O21    2 C21  H22
CONECT      O62    2 C64  H23
CONECT      C64    4 O62  C52  H24  H25
CONECT      C52    4 C64  C42  O52  H26
CONECT      C42    4 C52  O42  C32  H27
CONECT      O42    2 C42  H28
CONECT      C32    4 C42  O32  C22  H29
CONECT      O32    2 C1   C32
CONECT      O52    2 C52  C62
CONECT      C62    4 O52  C22  O19  H30
CONECT      C19    3 C14  H31  H32
CONECT      C22    4 C32  C62  O22  H33
CONECT      O22    2 C11  C22
CONECT      O11    2 C55  H34
CONECT      C55    3 O11  O    C23
CONECT      O      1 C55
CONECT      C23    4 C55  C15  C54  C53
CONECT      C15    4 C23  C    H35  H36
CONECT      C54    4 C23  H37  H38  H39
CONECT      C53    4 C23  C63  C43  H40
CONECT      C63    4 C53  C7   H41  H42
CONECT      C7     4 C63  C9   H43  H44
CONECT      C9     4 C7   C17  C10  C8
CONECT      C17    4 C9   C14  H45  H46
CONECT      C14    3 C19  C17  C18
CONECT      C10    4 C9   C18  H47  H48
CONECT      C18    4 C14  C10  C12  O19
CONECT      C12    4 C18  C13  H49  H50
CONECT      C13    4 C12  C8   H51  H52
CONECT      C8     4 C9   C13  C43  H53
CONECT      C43    4 C53  C8   C16  C33
CONECT      C16    4 C43  H54  H55  H56
CONECT      C33    4 C43  C    H57  H58
CONECT      C      4 C15  C33  H59  H60
CONECT      O19    2 C62  C18
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 O2
CONECT      H12    1 O61
CONECT      H13    1 C61
CONECT      H14    1 C61
CONECT      H15    1 C51
CONECT      H16    1 C41
CONECT      H17    1 O41
CONECT      H18    1 C31
CONECT      H19    1 O31
CONECT      H20    1 C11
CONECT      H21    1 C21
CONECT      H22    1 O21
CONECT      H23    1 O62
CONECT      H24    1 C64
CONECT      H25    1 C64
CONECT      H26    1 C52
CONECT      H27    1 C42
CONECT      H28    1 O42
CONECT      H29    1 C32
CONECT      H30    1 C62
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C22
CONECT      H34    1 O11
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C54
CONECT      H38    1 C54
CONECT      H39    1 C54
CONECT      H40    1 C53
CONECT      H41    1 C63
CONECT      H42    1 C63
CONECT      H43    1 C7
CONECT      H44    1 C7
CONECT      H45    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C10
CONECT      H48    1 C10
CONECT      H49    1 C12
CONECT      H50    1 C12
CONECT      H51    1 C13
CONECT      H52    1 C13
CONECT      H53    1 C8
CONECT      H54    1 C16
CONECT      H55    1 C16
CONECT      H56    1 C16
CONECT      H57    1 C33
CONECT      H58    1 C33
CONECT      H59    1 C
CONECT      H60    1 C
END   
HET    AUO            116
HETNAM     AUO (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranos
HETNAM   2 AUO yl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopy
HETNAM   3 AUO ranosyl]oxy}kaur-16-en-18-oic acid
FORMUL      AUO    C38 H60 O18

RESIDUE   AUP     48
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   P    C36
CONECT      P      3 C7   C9   C27
CONECT      C9     3 C2   P    C19
CONECT      N14    2 C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C9   N14  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 P    C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N35    2 C36  C40
CONECT      C36    3 C7   N35  C37
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 N35  C39  H40
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    AUP             48
HETNAM     AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHO
HETNAM   2 AUP SPHINDOL-1-YL)PYRIDINE
FORMUL      AUP    C24 H21 N2 P1

RESIDUE   AUQ     37
CONECT      C10    3 N12  C08  O11
CONECT      N12    3 C10  C13  H1
CONECT      C13    3 N12  C14  C19
CONECT      C15    3 C14  C16  H2
CONECT      C20    3 C21  C06  H3
CONECT      C21    3 C20  C03  H4
CONECT      C01    4 O02  H5   H6   H7
CONECT      O02    2 C01  C03
CONECT      C03    3 C21  O02  C04
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C20  C05  O07
CONECT      O07    2 C06  C08
CONECT      C08    4 C10  O07  C09  H10
CONECT      C09    4 C08  H11  H12  H13
CONECT      O11    1 C10
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C18  I17
CONECT      C18    3 C16  C19  H15
CONECT      C19    3 C13  C18  H16
CONECT      I17    1 C16
CONECT      H1     1 N12
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    AUQ             37
HETNAM     AUQ (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propana
HETNAM   2 AUQ mide
FORMUL      AUQ    C16 H16 I1 N1 O3

RESIDUE   AUR     65
CONECT      C1     4 C2  H11A H12A H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C20  O4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   C21  O3
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   O4   C9   H8
CONECT      C20    4 C4  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      C24    4 C25 H241 H242 H243
CONECT      C25    3 C24  O5   O25
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   C8
CONECT      O5     2 C5   C25
CONECT      O7     2 C7   HO7
CONECT      O25    1 C25
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O15
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O15  O19
CONECT      C22    4 C16 H221 H222 H223
CONECT      C23    4 O17 H231 H232 H233
CONECT      O15    2 C15  C19
CONECT      O17    2 C17  C23
CONECT      O19    1 C19
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    AUR             65
HETNAM     AUR AUROVERTIN B
FORMUL      AUR    C25 H32 O8

RESIDUE   AUS     36
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C15  C02  C14  H3
CONECT      C15    4 C13  C14  C16  C18
CONECT      C17    4 C16  C18  H4   H5
CONECT      O01    1 C02
CONECT      C02    3 C13  O01  N03
CONECT      N03    3 C02  C04  H6
CONECT      C04    3 N03  N05  C08
CONECT      N05    2 C04  O06
CONECT      O06    2 N05  C07
CONECT      C07    3 O06  C08  C12
CONECT      C08    3 C04  C07  C09
CONECT      C09    4 C10  C08  H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C07  C11  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C18    4 C15  C17  H17  H18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 N03
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    AUS             36
HETNAM     AUS (2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)sp
HETNAM   2 AUS iro[2.3]hexane-2-carboxamide
FORMUL      AUS    C14 H18 N2 O2

RESIDUE   AUT     33
CONECT      C12    4 C11  N    H1   H2
CONECT      C13    3 C11  C14  H3
CONECT      C9     3 C8   C10  CL
CONECT      C8     3 C9   C7   C14
CONECT      C3     3 C4   C2   H4
CONECT      C7     3 C8   C6   C2
CONECT      C11    3 C12  C13  C10
CONECT      C14    3 C13  C8   CL1
CONECT      CL1    1 C14
CONECT      C10    3 C9   C11  H5
CONECT      C6     3 C7   C5   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C6   C4   H8
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   C    H9   H10
CONECT      N      3 C12  H11  H12
CONECT      CL     1 C9
CONECT      C      4 C1   H14  H15  H16
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C3
CONECT      H5     1 C10
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    AUT             33
HETNAM     AUT [3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine
FORMUL      AUT    C15 H15 Cl2 N1

RESIDUE   AUU     24
CONECT      C10    3 C05  O01  O02
CONECT      C04    4 C05  C08  C09  H1
CONECT      C05    4 C10  C04  C07  N03
CONECT      C06    4 C07  C08  C11  H2
CONECT      C07    4 C05  C06  H4   H5
CONECT      C08    4 C04  C06  H6   H7
CONECT      C09    4 C04  C11  H9   H10
CONECT      C11    4 C06  C09  H11  H12
CONECT      N03    3 C05  H13  H14
CONECT      O01    1 C10
CONECT      O02    2 C10  H16
CONECT      H1     1 C04
CONECT      H2     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N03
CONECT      H14    1 N03
CONECT      H16    1 O02
END   
HET    AUU             24
HETNAM     AUU (1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic ac
HETNAM   2 AUU id
FORMUL      AUU    C8 H13 N1 O2

RESIDUE   AUV     26
CONECT      C      3 O    C1   O2
CONECT      O      1 C
CONECT      C1     3 C    C2   C12
CONECT      O1     2 C9   H5
CONECT      C2     3 C1   C3   H
CONECT      O2     2 C    H9
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C9
CONECT      C10    3 C3   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C1   C11  H8
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 O1   C4   C8
CONECT      H5     1 O1
CONECT      H      1 C2
CONECT      H9     1 O2
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
END   
HET    AUV             26
HETNAM     AUV 3-(2-hydroxyphenyl)benzoic acid
FORMUL      AUV    C13 H10 O3

RESIDUE   AUW     52
CONECT      C2     3 C1   C7   C3
CONECT      C1     4 C2   C    H1   H2
CONECT      CL1    1 C23
CONECT      C23    3 CL1  C8   C22
CONECT      C8     3 C23  C7   C9
CONECT      C7     3 C2   C8   C6
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C22    3 C23  C11  H10
CONECT      C11    3 C22  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  CL
CONECT      CL     1 C9
CONECT      C12    4 C11  N    H12  H13
CONECT      N      3 C12  C13  H14
CONECT      C13    4 N    C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C21  H20
CONECT      C21    3 N2   C16  C20
CONECT      C16    3 C21  N1   C17
CONECT      N1     2 C15  C16
CONECT      C20    3 C21  C19  H22
CONECT      C19    3 C20  C18  H23
CONECT      C18    3 C19  C17  H24
CONECT      C17    3 C16  C18  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C22
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 N
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 N2
CONECT      H22    1 C20
CONECT      H23    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C17
END   
HET    AUW             52
HETNAM     AUW 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4
HETNAM   2 AUW -(2-ethylphenyl)phenyl]methyl]ethanamine
FORMUL      AUW    C24 H23 Cl2 N3

RESIDUE   AUX     55
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CN   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      CE     3 CZ   CD2  HE
CONECT      CH     4 CZ   CAA  HH   HHA
CONECT      CN     4 N    HNA  HNB  HNC
CONECT      CZ     3 CE   CH   HZ
CONECT      CAA    4 CH   CAI  HAA HAAA
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAJ  HAC
CONECT      CAD    3 CAB  NAL  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAH    3 CAF  CAK  HAH
CONECT      CAI    4 CAA  NAL  HAI HAIA
CONECT      CAJ    3 CAC  CAG  CAK
CONECT      CAK    3 CAH  CAJ  NAL
CONECT      NAL    3 CAD  CAI  CAK
CONECT      CD1    4 CG2  HD1 HD1A HD1B
CONECT      CD2    4 CE   CG2  HD2 HD2A
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HE     1 CE
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HNA    1 CN
CONECT      HNB    1 CN
CONECT      HNC    1 CN
CONECT      HZ     1 CZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    AUX             55
HETNAM     AUX 4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE
FORMUL      AUX    C21 H29 N2 O3 1+

RESIDUE   AUY     29
CONECT      S      2 C03  C04
CONECT      C1     3 C02  C04  H1
CONECT      N1     2 C07  C08
CONECT      O1     2 C11  HO1
CONECT      C01    4 C02  H01 H01A H01B
CONECT      N01    3 C05  C06 HN01
CONECT      O01    1 C11
CONECT      C02    3 C1   C01  C03
CONECT      C03    3 S    C02  H03
CONECT      C04    3 S    C1   C05
CONECT      C05    4 N01  C04  H05 H05A
CONECT      C06    3 N01  C07  C10
CONECT      C07    3 N1   C06  H07
CONECT      C08    3 N1   C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C06  C09  C11
CONECT      C11    3 O1   O01  C10
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN01    1 N01
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
END   
HET    AUY             29
HETNAM     AUY 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carbox
HETNAM   2 AUY ylic acid
FORMUL      AUY    C12 H12 N2 O2 S1

RESIDUE   AUZ     56
CONECT      C11    3 N11  C21  C61
CONECT      C12    3 N12  C22  C62
CONECT      C14    3 N14  C24  C64
CONECT      C13    3 N13  C23  C63
CONECT      N11    3 C11  C51  AU1
CONECT      C21    3 C11  C31  H21
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  H41
CONECT      C51    3 N11  C41  C52
CONECT      C61    4 C11 H613 H611 H612
CONECT      N12    3 C12  C52  AU1
CONECT      C22    3 C12  C32  H22
CONECT      C32    3 C22  C42  H32
CONECT      C42    3 C32  C52  H42
CONECT      C52    3 C51  N12  C42
CONECT      C62    4 C12 H623 H622 H621
CONECT      N14    3 C14  C54  AU2
CONECT      C24    3 C14  C34  H24
CONECT      C34    3 C24  C44  H34
CONECT      C44    3 C34  C54  H44
CONECT      C54    3 N14  C44  C53
CONECT      C64    4 C14 H643 H641 H642
CONECT      N13    3 C13  AU2  C53
CONECT      C23    3 C13  C33  H23
CONECT      C33    3 C23  C43  H33
CONECT      C43    3 C33  C53  H43
CONECT      C63    4 C13 H633 H631 H632
CONECT      AU1    4 N11  N12  O2   O1
CONECT      AU2    4 N14  N13  O2   O1
CONECT      O2     2 AU1  AU2
CONECT      O1     2 AU1  AU2
CONECT      C53    3 C54  N13  C43
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT     H613    1 C61
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT     H623    1 C62
CONECT     H622    1 C62
CONECT     H621    1 C62
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT      H44    1 C44
CONECT     H643    1 C64
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H633    1 C63
CONECT     H631    1 C63
CONECT     H632    1 C63
END   
HET    AUZ             56
HETNAM     AUZ bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
FORMUL      AUZ    C24 H24 Au2 N4 O2 4+

RESIDUE   AV0    157
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBS
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   CCR
CONECT      C5     4 C4   O5   C6   H7
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H8   H9
CONECT      O6     2 C6   H10
CONECT      CAA    4 CAW  H11  H12  H13
CONECT      CAB    4 CAX  H14  H15  H16
CONECT      OAI    2 CBM  H17
CONECT      OAJ    2 CBN  H18
CONECT      OAL    2 CBP  H19
CONECT      OAN    2 CCH  H20
CONECT      OAP    2 CCL  H21
CONECT      OAQ    2 CCN  H22
CONECT      OAR    2 CCO  H23
CONECT      OAS    2 CCT  H24
CONECT      OAT    2 CCU  H25
CONECT      OAU    2 CCV  H26
CONECT      OAV    2 CCW  H27
CONECT      CAW    4 CAA  CAY  H28  H29
CONECT      CAX    4 CAB  CAZ  H30  H31
CONECT      CAY    4 CAW  CBA  H32  H33
CONECT      CAZ    4 CAX  CBB  H34  H35
CONECT      CBA    4 CAY  CBC  H36  H37
CONECT      CBB    4 CAZ  CBD  H38  H39
CONECT      CBC    4 CBA  CBE  H40  H41
CONECT      CBD    4 CBB  CBF  H42  H43
CONECT      CBE    4 CBC  CBG  H44  H45
CONECT      CBF    4 CBD  CBH  H46  H47
CONECT      CBG    4 CBE  CBI  H48  H49
CONECT      CBH    4 CBF  CBJ  H50  H51
CONECT      CBI    4 CBG  CBK  H52  H53
CONECT      CBJ    4 CBH  CBL  H54  H55
CONECT      CBK    4 CBI  CBQ  H56  H57
CONECT      CBL    4 CBJ  CBR  H58  H59
CONECT      CBM    4 OAI  CCC  H60  H61
CONECT      CBN    4 OAJ  CCD  H62  H63
CONECT      CBP    4 OAL  CCF  H64  H65
CONECT      CBQ    4 CBK  CCM  H66  H67
CONECT      CBR    4 CBL  CCM  H68  H69
CONECT      CBS    4 O1   CCM  H70  H71
CONECT      CBT    4 OBV  CCM  H72  H73
CONECT      OBV    2 CBT  CCJ
CONECT      OBX    2 CCF  CCJ
CONECT      OBY    2 CCC  CCR
CONECT      OBZ    2 CCD  CCS
CONECT      OCB    2 CCQ  CCS
CONECT      CCC    4 CBM  OBY  CCN  H74
CONECT      CCD    4 CBN  OBZ  CCO  H75
CONECT      CCF    4 CBP  OBX  CCQ  H76
CONECT      CCH    4 OAN  CCL  CCQ  H77
CONECT      CCJ    4 OBV  OBX  CCL  H78
CONECT      CCL    4 OAP  CCH  CCJ  H79
CONECT      CCM    4 CBQ  CBR  CBS  CBT
CONECT      CCN    4 OAQ  CCC  CCT  H80
CONECT      CCO    4 OAR  CCD  CCU  H81
CONECT      CCQ    4 OCB  CCF  CCH  H82
CONECT      CCR    4 O4   OBY  CCV  H83
CONECT      CCS    4 OBZ  OCB  CCW  H84
CONECT      CCT    4 OAS  CCN  CCV  H85
CONECT      CCU    4 OAT  CCO  CCW  H86
CONECT      CCV    4 OAU  CCR  CCT  H87
CONECT      CCW    4 OAV  CCS  CCU  H88
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 OAI
CONECT      H18    1 OAJ
CONECT      H19    1 OAL
CONECT      H20    1 OAN
CONECT      H21    1 OAP
CONECT      H22    1 OAQ
CONECT      H23    1 OAR
CONECT      H24    1 OAS
CONECT      H25    1 OAT
CONECT      H26    1 OAU
CONECT      H27    1 OAV
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAX
CONECT      H31    1 CAX
CONECT      H32    1 CAY
CONECT      H33    1 CAY
CONECT      H34    1 CAZ
CONECT      H35    1 CAZ
CONECT      H36    1 CBA
CONECT      H37    1 CBA
CONECT      H38    1 CBB
CONECT      H39    1 CBB
CONECT      H40    1 CBC
CONECT      H41    1 CBC
CONECT      H42    1 CBD
CONECT      H43    1 CBD
CONECT      H44    1 CBE
CONECT      H45    1 CBE
CONECT      H46    1 CBF
CONECT      H47    1 CBF
CONECT      H48    1 CBG
CONECT      H49    1 CBG
CONECT      H50    1 CBH
CONECT      H51    1 CBH
CONECT      H52    1 CBI
CONECT      H53    1 CBI
CONECT      H54    1 CBJ
CONECT      H55    1 CBJ
CONECT      H56    1 CBK
CONECT      H57    1 CBK
CONECT      H58    1 CBL
CONECT      H59    1 CBL
CONECT      H60    1 CBM
CONECT      H61    1 CBM
CONECT      H62    1 CBN
CONECT      H63    1 CBN
CONECT      H64    1 CBP
CONECT      H65    1 CBP
CONECT      H66    1 CBQ
CONECT      H67    1 CBQ
CONECT      H68    1 CBR
CONECT      H69    1 CBR
CONECT      H70    1 CBS
CONECT      H71    1 CBS
CONECT      H72    1 CBT
CONECT      H73    1 CBT
CONECT      H74    1 CCC
CONECT      H75    1 CCD
CONECT      H76    1 CCF
CONECT      H77    1 CCH
CONECT      H78    1 CCJ
CONECT      H79    1 CCL
CONECT      H80    1 CCN
CONECT      H81    1 CCO
CONECT      H82    1 CCQ
CONECT      H83    1 CCR
CONECT      H84    1 CCS
CONECT      H85    1 CCT
CONECT      H86    1 CCU
CONECT      H87    1 CCV
CONECT      H88    1 CCW
END   
HET    AV0            157
HETSYN     AV0 2,2-didecylpropane-1,3-bis-b-D-maltopyranoside
HETNAM     AV0 2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyr
HETNAM   2 AV0 anosyl)oxy]methyl}dodecyl 4-O-alpha-D-glucopyranosyl-be
HETNAM   3 AV0 ta-D-glucopyranoside
FORMUL      AV0    C47 H88 O22

RESIDUE   AV1     58
CONECT      BR1    1 C8A
CONECT      O3     2 PA   PN
CONECT      PA     4 O3   O1A  O2A  O5'
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      C1'    4 C2'  O4'  N9A  H1'
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  H11A
CONECT      C1D    4 C2D  O4D  H1D H1DA
CONECT      O1N    1 PN
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 PA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      O2N    2 PN  H12A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PN   C5D
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 BR1  N7A  N9A
CONECT      N9A    3 C1'  C4A  C8A
CONECT      H1'    1 C1'
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
xxCONECT     H11A    1 O1A
xxCONECT     H12A    1 O2N
END   
HET    AV1             58
HETSYN     AV1 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE
HETNAM     AV1 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-di
HETNAM   2 AV1 hydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihy
HETNAM   3 AV1 droxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      AV1    C15 H22 Br1 N5 O13 P2

RESIDUE   AV2     44
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      O1V    1 V
CONECT      O2V    2 V    HV
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HV     1 O2V
END   
HET    AV2             44
HETNAM     AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
FORMUL      AV2    C10 H14 N5 O12 P2 V1

RESIDUE   AV3     60
CONECT      C01    3 C04  C05  C07
CONECT      C02    3 C03  C06  C08
CONECT      C03    3 C02  N02  O01
CONECT      C04    3 C01  C15  N01
CONECT      C05    3 C01  C09  F01
CONECT      C06    3 C02  C11  N03
CONECT      C07    4 C01  C10  H1  H071
CONECT      C08    3 C02  C12 H081
CONECT      C09    3 C05  C16  O01
CONECT      C10    3 C07  C19  N01
CONECT      C11    3 C06  C13 H111
CONECT      C12    3 C08  C13  O03
CONECT      C13    3 C11  C12  O02
CONECT      C14    3 N02  N03 H141
CONECT      C15    3 C04  C16 H151
CONECT      C16    3 C09  C15 H161
CONECT      C17    4 C18  N04 H171 H172
CONECT      C18    4 C17  C22 H182 H181
CONECT      C19    4 C10 H193 H192 H191
CONECT      C20    4 C25  N04 H201 H202
CONECT      C21    4 C24  N04 H212 H211
CONECT      C22    4 C18  O02 H221 H222
CONECT      C23    4 O03 H231 H233 H232
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C20  C24 H252 H251
CONECT      F01    1 C05
CONECT      N01    2 C04  C10
CONECT      N02    2 C03  C14
CONECT      N03    2 C06  C14
CONECT      N04    3 C17  C20  C21
CONECT      O01    2 C03  C09
CONECT      O02    2 C13  C22
CONECT      O03    2 C12  C23
CONECT      H1     1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
END   
HET    AV3             60
HETSYN     AV3 Cediranib
HETNAM     AV3 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3
HETNAM   2 AV3 -(pyrrolidin-1-yl)propoxy]quinazoline
FORMUL      AV3    C25 H27 F1 N4 O3

RESIDUE   AV4     33
CONECT      C10    3 C9   O    O1
CONECT      C11    3 C12  C9   H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C7   H12
CONECT      C14    3 C2   C6   H13
CONECT      C2     3 C14  C3   N
CONECT      C4     3 C5   C3   H7
CONECT      C5     3 C4   C6   H8
CONECT      C7     3 C13  C6   C8
CONECT      C6     3 C14  C5   C7
CONECT      C8     3 C7   C9   H9
CONECT      C      4 N    H    H1   H2
CONECT      C1     4 N    H4   H3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C9     3 C10  C11  C8
CONECT      N      3 C2   C    C1
CONECT      O      2 C10  H14
CONECT      O1     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C8
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H14    1 O
END   
HET    AV4             33
HETNAM     AV4 3-[3-(dimethylamino)phenyl]benzoic acid
FORMUL      AV4    C15 H15 N1 O2

RESIDUE   AV5     41
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C14  C15
CONECT      C14    3 C16  C12  H1
CONECT      C12    3 C14  C11  H2
CONECT      C15    3 C16  C13  H3
CONECT      C13    3 C15  C11  H4
CONECT      C11    3 C12  C13  C10
CONECT      C10    3 C11  N9   C8
CONECT      N9     2 C10  C2
CONECT      C2     3 N9   C4   C1
CONECT      C4     3 C2   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C5     3 C6   C3   H7
CONECT      C3     3 C5   C1   H8
CONECT      C1     3 C2   C3   C7
CONECT      C8     3 C10  N19  C7
CONECT      N19    2 C8   C20
CONECT      C20    3 N19  C22  N18
CONECT      C22    4 C20  H9   H10  H11
CONECT      C7     3 C1   C8   C17
CONECT      C17    3 C7   O21  N18
CONECT      O21    1 C17
CONECT      N18    3 C20  C17  C23
CONECT      C23    4 N18  C24  H12  H13
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H14
CONECT      O25    1 C24
CONECT      H1     1 C14
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 O26
END   
HET    AV5             41
HETNAM     AV5 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido
HETNAM   2 AV5 [4,5-c]quinolin-2-yl]ethanoic acid
FORMUL      AV5    C20 H14 Cl1 N3 O3

RESIDUE   AV6     35
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   N13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  N13  C15  H12
CONECT      N13    3 C2   C12 HN13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O22
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C18 HO21
CONECT      O22    2 C17 HO22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT     HN11    1 N11
CONECT     HN13    1 N13
CONECT      H12    1 C12
END   
HET    AV6             35
HETSYN     AV6 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),1
HETSYN   2 AV6 0-PENTAEN-3-YL}BENZENE-1,2-DIOL
HETNAM     AV6 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
FORMUL      AV6    C17 H14 N2 O2

RESIDUE   AV7     32
CONECT      C10    3 C11  C9   H8
CONECT      C13    3 C12  C14  H11
CONECT      C11    3 C10  C4   H9
CONECT      C12    3 C13  C3   H10
CONECT      N      3 C6   C7   H3
CONECT      C      3 O    C1   O2
CONECT      O      1 C
CONECT      C1     3 C    C14  C2
CONECT      C14    3 C13  C1   H12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C12  C2   C4
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N    C5   C9
CONECT      C7     3 N    C8   O1
CONECT      C8     4 C7   H5   H4   H6
CONECT      C9     3 C10  C6   H7
CONECT      O1     1 C7
CONECT      O2     2 C    H13
CONECT      H8     1 C10
CONECT      H11    1 C13
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H3     1 N
CONECT      H12    1 C14
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H5     1 C8
CONECT      H4     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H13    1 O2
END   
HET    AV7             32
HETNAM     AV7 3-(3-acetamidophenyl)benzoic acid
FORMUL      AV7    C15 H13 N1 O3

RESIDUE   AV9     51
CONECT      C1     3 C2   C6   O34
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O33
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   O11
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C11  H13
CONECT      C15    3 C16  C11  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O25    2 C30  N21
CONECT      C11    3 C13  C15  CL4
CONECT      N28    3 C15  C35  H28
CONECT      O33    2 C6   C49
CONECT      O34    2 C1   C53
CONECT      C35    3 N28  O36  N37
CONECT      O36    1 C35
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C43  N21
CONECT      C40    4 C30 H401 H402 H403
CONECT      C30    3 O25  C40  C43
CONECT      C43    3 C38  C30  H43
CONECT      N21    3 O25  C38  H21
CONECT      CL4    1 C11
CONECT      C49    4 O33 H491 H492 H493
CONECT      C53    4 O34 H531 H532 H533
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H28    1 N28
CONECT      H21    1 N21
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H43    1 C43
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    AV9             51
HETSYN     AV9 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-
HETSYN   2 AV9 3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
HETNAM     AV9 TIVOZANIB
FORMUL      AV9    C22 H19 Cl1 N4 O5

RESIDUE   AVA     24
CONECT      C1     3 C2   C    C11
CONECT      C2     3 C1   C3   H
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      O1     2 C    H8
CONECT      N      2 C4   C8
CONECT      C      3 C1   O1   O
CONECT      O      1 C
CONECT      C10    3 C11  C9   H6
CONECT      C11    3 C1   C10  H7
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 N    C7   H4
CONECT      C9     3 C3   C10  H5
CONECT      H      1 C2
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H8     1 O1
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
END   
HET    AVA             24
HETNAM     AVA 3-pyridin-2-ylbenzoic acid
FORMUL      AVA    C12 H9 N1 O2

RESIDUE   AVB     30
CONECT      BR1    1 C02
CONECT      C02    3 BR1  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  N06  N08
CONECT      N06    2 C05  C07
CONECT      C07    3 C02  N06  H3
CONECT      N08    3 C05  C09  H4
CONECT      C09    3 N08  O10  C11
CONECT      O10    1 C09
CONECT      C11    4 C09  C12  C16  H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  N15  H10  H11
CONECT      N15    3 C14  C16  H12
CONECT      C16    4 C11  N15  H14  H15
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C07
CONECT      H4     1 N08
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N15
CONECT      H14    1 C16
CONECT      H15    1 C16
END   
HET    AVB             30
HETNAM     AVB (3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carbo
HETNAM   2 AVB xamide
FORMUL      AVB    C11 H14 Br1 N3 O1

RESIDUE   AVC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      O1V    1 V
CONECT      O2V    2 V    HV
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HV     1 O2V
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    AVC             39
HETNAM     AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
FORMUL      AVC    C10 H13 N5 O9 P1 V1

RESIDUE   AVD     46
CONECT      C5     3 C6   C4   F11
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 N10  C3   C1
CONECT      C4     3 C5   C3   H4
CONECT      O40    1 C39
CONECT      C39    3 O40  O41  C34
CONECT      O41    2 C39 HO41
CONECT      C34    3 C39  C33  C28
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C28  H30
CONECT      C28    3 C34  C30  N21
CONECT      N21    3 C28  C22  C16
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C26  C24
CONECT      C26    3 C23  O42  O27
CONECT      O42    1 C26
CONECT      O27    2 C26 HO27
CONECT      C24    3 C23  O25  C17
CONECT      O25    1 C24
CONECT      C17    3 C24  C18  C16
CONECT      C18    3 C17  C13  H18
CONECT      C16    3 N21  C17  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15 CL29  C13
CONECT     CL29    1 C14
CONECT      C13    3 C18  C14  N10
CONECT      N10    3 C2   C13 HN10
CONECT      C3     3 C2   C4  CL12
CONECT     CL12    1 C3
CONECT      F11    1 C5
CONECT      C1     3 C6   C2   F9
CONECT      F9     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HO41    1 O41
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H22    1 C22
CONECT     HO27    1 O27
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT     HN10    1 N10
END   
HET    AVD             46
HETNAM     AVD 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorop
HETNAM   2 AVD henyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic ac
HETNAM   3 AVD id
FORMUL      AVD    C23 H12 Cl2 F2 N2 O5

RESIDUE   AVE     37
CONECT      C1     3 C2   C6   F11
CONECT      C2     3 C1   C3   F34
CONECT      C3     3 C2   C4   H3
CONECT      C9     3 O28  C4   N12
CONECT      C13    3 N12  O27  N14
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  O29
CONECT      C24    3 C18  O26  O25
CONECT      O28    1 C9
CONECT      C30    4 O29  F32  F33  F31
CONECT     CL10    1 C5
CONECT      C5     3CL10  C6   C4
CONECT      C6     3 C1   C5   H6
CONECT      F11    1 C1
CONECT      F34    1 C2
CONECT      C4     3 C3   C9   C5
CONECT      N12    3 C9   C13 HN12
CONECT      O27    1 C13
CONECT      N14    3 C13  C15 HN14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C24  C17
CONECT      O26    2 C24 HO26
CONECT      O25    1 C24
CONECT      O29    2 C20  C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      F31    1 C30
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT     HN12    1 N12
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT     HO26    1 O26
END   
HET    AVE             37
HETSYN     AVE 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}am
HETSYN   2 AVE ino)-3-(trifluoromethoxy)benzoic acid
HETNAM     AVE 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoro
HETNAM   2 AVE methoxybenzoic acid
FORMUL      AVE    C16 H8 Cl1 F5 N2 O5

RESIDUE   AVF     48
CONECT      C1     3 C2   F9   C6
CONECT      C2     3 C1   C3   F22
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 N10  O20  C4
CONECT      C11    3 N12  O19  N10
CONECT      C13    3 C14  C18  N12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  F23
CONECT      C16    3 C15  C17  H16
CONECT      C24    4 C27  N21  H24 H24A
CONECT      C27    4 C24  C28  H27 H27A
CONECT      C28    4 C27  C29  C26  H28
CONECT      C29    3 C28  O31  O30
CONECT      O31    1 C29
CONECT      O30    2 C29 HO30
CONECT      C26    4 C28  C25  H26 H26A
CONECT      C25    4 C26  N21  H25 H25A
CONECT      N21    3 C24  C25  C18
CONECT      C18    3 C13  N21  C17
CONECT      C17    3 C16  C18  H17
CONECT      F23    1 C15
CONECT      N12    3 C11  C13 HN12
CONECT      O19    1 C11
CONECT      N10    3 C7   C11 HN10
CONECT      O20    1 C7
CONECT      C4     3 C3   C7   C5
CONECT      F22    1 C2
CONECT      F9     1 C1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   CL8
CONECT      CL8    1 C5
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     HO30    1 O30
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H17    1 C17
CONECT     HN12    1 N12
CONECT     HN10    1 N10
CONECT      H6     1 C6
END   
HET    AVF             48
HETSYN     AVF 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl
HETSYN   2 AVF }amino)-4-fluorophenyl]piperidine-4-carboxylic acid
HETNAM     AVF 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluor
HETNAM   2 AVF o-phenyl}-piperidine-4-carboxylic acid
FORMUL      AVF    C20 H17 Cl1 F3 N3 O4

RESIDUE   AVG     25
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   N1   C3   HC2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   O3  HC41 HC42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6  HC51 HC52
CONECT      C6     4 C5   N2  HC61 HC62
CONECT      N2     3 C6  HN21 HN22
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AVG             25
HETNAM     AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
FORMUL      AVG    C6 H14 N2 O3

RESIDUE   AVH     24
CONECT      C1     4 C2   C6   H1   O1
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   C7   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   O2   H10
CONECT      C7     3 C4   C8   H11
CONECT      C8     3 C7   H12  H13
CONECT      O2     2 C6   H14
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 O2
CONECT      O1     2 C1   H2
CONECT      H2     1 O1
END   
HET    AVH             24
HETNAM     AVH (1R,2R,4R)-4-ethenylcyclohexane-1,2-diol
FORMUL      AVH    C8 H14 O2

RESIDUE   AVI     26
CONECT      CAL    4 N    HE2  HE3  HAL
CONECT      N      3 CAL  CAM  CA
CONECT      CAM    4 N    HE4  HAM  HE5
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CE1  CD2  HKL
CONECT      CD2    3 CG   NE2  HD2
CONECT      HE2    1 CAL
CONECT      HE3    1 CAL
CONECT      HAL    1 CAL
CONECT      HE4    1 CAM
CONECT      HAM    1 CAM
CONECT      HE5    1 CAM
CONECT      HA     1 CA
CONECT      H1     1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE1    1 CE1
CONECT      HKL    1 NE2
CONECT      HD2    1 CD2
END   
HET    AVI             26
HETNAM     AVI N,N-dimethyl-L-histidine
FORMUL      AVI    C8 H13 N3 O2

RESIDUE   AVJ     30
CONECT      CAA    4 NBE  HAA HAAA HAAB
CONECT      CAB    4 NBE  HAB HABA HABB
CONECT      CAC    4 NBE  HAC HACA HACB
CONECT      OAH    1 CAX
CONECT      OAL    2 CAX  HOL
CONECT      CAM    3 NAT  CAY  HAM
CONECT      CAP    4 CAY  CBC  HAP HAPA
CONECT      NAR    3 CAY  CAZ HNAR
CONECT      NAT    2 CAM  CAZ
CONECT      CAX    3 OAH  OAL  CBC
CONECT      CAY    3 CAM  CAP  NAR
CONECT      CAZ    3 NAR  NAT  HAZ
CONECT      CBC    4 CAP  CAX  NBE  HBC
CONECT      NBE    4 CAA  CAB  CAC  CBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT      HAZ    1 CAZ
CONECT      HBC    1 CBC
CONECT      HOL    1 OAL
END   
HET    AVJ             30
HETSYN     AVJ Hercynine
HETNAM     AVJ N,N,N-trimethyl-histidine
FORMUL      AVJ    C9 H16 N3 O2 1+

RESIDUE   AVK     40
CONECT      CL     1 C
CONECT      C      3 CL   C11  C1
CONECT      C11    3 C    C12  C10
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C10  C2   H7
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C    C2   H8
CONECT      C3     4 C2   N    H9   H10
CONECT      N      3 C3   C4   H11
CONECT      C4     4 N    C5   H13  H14
CONECT      C5     4 C4   C6   H15  H16
CONECT      C6     3 C5   N2   N1
CONECT      N2     3 C6   C8   H17
CONECT      C8     3 N2   C7   H18
CONECT      C7     3 C8   N1   H19
CONECT      N1     2 C6   C7
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 N
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 N2
CONECT      H18    1 C8
CONECT      H19    1 C7
END   
HET    AVK             40
HETNAM     AVK ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imi
HETNAM   2 AVK dazol-2-yl)ethanamine
FORMUL      AVK    C18 H18 Cl1 N3

RESIDUE   AVL     35
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  CAD  H4
CONECT      CAC    4 CAB  H5   H6   H7
CONECT      CAD    3 CAB  OAE  CAF
CONECT      OAE    1 CAD
CONECT      CAF    3 CAD  CAG  CAN
CONECT      CAG    3 CAF  CAH  NAL
CONECT      CAH    3 CAG  CAI  H8
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAJ    3 CAI  CAK  H10
CONECT      CAK    3 CAJ  NAL  H11
CONECT      NAL    3 CAG  CAK  NAM
CONECT      NAM    2 NAL  CAN
CONECT      CAN    3 CAF  NAM  CAO
CONECT      CAO    4 CAN  CAQ  CAP  H12
CONECT      CAQ    4 CAO  H13  H14  H15
CONECT      CAP    4 CAO  H16  H17  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAP
END   
HET    AVL             35
HETNAM     AVL 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]
HETNAM   2 AVL propan-1-one
FORMUL      AVL    C14 H18 N2 O1

RESIDUE   AVM     47
CONECT      O2     1 C14
CONECT      C3     3 N    C2   C6
CONECT      C4     3 C5   N    O
CONECT      C5     4 C4   H4   H5   H6
CONECT      C12    3 C13  C11  H10
CONECT      C13    3 C12  C14  C9
CONECT      C14    3 O2   C13  O1
CONECT      C15    3 C17  C11  C16
CONECT      C17    3 C15  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C19  C16  N1
CONECT      C21    3 C19  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  N1   H16
CONECT      O1     2 C14  H17
CONECT      N      3 C3   C4   H3
CONECT      C      3 C1   C7   H
CONECT      O      1 C4
CONECT      C1     3 C    C2   H1
CONECT      C10    3 C11  C8   H9
CONECT      C11    3 C12  C15  C10
CONECT      C16    3 C15  C20  H11
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C3   C7   H7
CONECT      C7     3 C    C6   C8
CONECT      C8     3 C10  C7   C9
CONECT      C9     3 C13  C8   H8
CONECT      N1     2 C20  C23
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H10    1 C12
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 O1
CONECT      H3     1 N
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H9     1 C10
CONECT      H11    1 C16
CONECT      H2     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C9
END   
HET    AVM             47
HETNAM     AVM 3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid
FORMUL      AVM    C24 H18 N2 O3

RESIDUE   AVN     18
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   O3   C5   H3
CONECT      O3     2 C3   N2
CONECT      N2     2 O3   C4
CONECT      C4     3 N2   C5   CL1
CONECT      C5     4 C3   C4   H51  H52
CONECT      CL1    1 C4
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    AVN             18
HETSYN     AVN ACIVICIN
HETNAM     AVN (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETI
HETNAM   2 AVN C ACID
FORMUL      AVN    C5 H7 Cl1 N2 O3

RESIDUE   AVO     32
CONECT      CAG    4 CAE  N    HE4  HAG
CONECT      CAE    4 CAG  CAF  HAE  HE2
CONECT      CAF    4 CAE  CAH  HE3  HAF
CONECT      CAH    4 CAF  N    HAH  HE5
CONECT      N      4 CAG  CAH  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    3 CD2  CE1  H2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    3 CG   CE1  HD1
CONECT      HE4    1 CAG
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HE2    1 CAE
CONECT      HE3    1 CAF
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HE5    1 CAH
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H1     1 OXT
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HD2    1 CD2
CONECT      H2     1 NE2
CONECT      HE1    1 CE1
CONECT      HD1    1 ND1
END   
HET    AVO             32
HETNAM     AVO Pyrrolidinohistidine
FORMUL      AVO    C10 H17 N3 O2 2+

RESIDUE   AVP     42
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2A1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H'51 H'52
CONECT      C4'    4 C5'  O4' H'41 H'42
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9  H'11 H'12
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7  HC81
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  H2B1
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  H1G1
CONECT      O2G    2 PG  H2G1
CONECT      O3G    1 PG
xxCONECT     H2A1    1 O2A
CONECT     H'51    1 C5'
CONECT     H'52    1 C5'
CONECT     H'41    1 C4'
CONECT     H'42    1 C4'
CONECT     H'11    1 C1'
CONECT     H'12    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT     HC81    1 C8
xxCONECT     H2B1    1 O2B
xxCONECT     H1G1    1 O1G
xxCONECT     H2G1    1 O2G
END   
HET    AVP             42
HETNAM     AVP ACYCLOVIR TRIPHOSPHATE
FORMUL      AVP    C8 H14 N5 O12 P3

RESIDUE   AVQ     31
CONECT      CLD    1 CAQ
CONECT      CAQ    3 CLD  CAF  CAR
CONECT      CAF    3 CAQ  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAE  CLC  CAH
CONECT      CLC    1 CAO
CONECT      CAH    3 CAO  CAR  HAH
CONECT      CAR    3 CAQ  CAH  CAI
CONECT      CAI    4 CAR  SAM HAI1 HAI2
CONECT      SAM    2 CAI  CAS
CONECT      CAS    3 SAM  NAK  NAL
CONECT      NAK    2 CAS  CAT
CONECT      NAL    2 CAS  NAU
CONECT      NAU    3 NAL  CAT  CAP
CONECT      CAT    3 NAK  NAU  NAJ
CONECT      NAJ    2 CAT  CAN
CONECT      CAN    3 NAJ  CAA  CAG
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CAG    3 CAN  CAP  HAG
CONECT      CAP    3 NAU  CAG  OAB
CONECT      OAB    2 CAP  HAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAB    1 OAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 CAG
END   
HET    AVQ             31
HETNAM     AVQ 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOL
HETNAM   2 AVQ O[1,5-A]PYRIMIDIN-7-OL
FORMUL      AVQ    C13 H10 Cl2 N4 O1 S1

RESIDUE   AVR     34
CONECT      C      3 O    C3   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C    C2   C4
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 N1   C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      C10    4 C2   C11  C12  H10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C10  H12 H12A H12B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    AVR             34
HETSYN     AVR (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)p
HETSYN   2 AVR ropan-1-one
HETNAM     AVR (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin
HETNAM   2 AVR -3-yl]propan-1-one
FORMUL      AVR    C13 H17 N3 O1

RESIDUE   AVT     45
CONECT      F27    1 C5
CONECT      C5     3 F27  C3   C6
CONECT      C3     3 C5   C1   H1
CONECT      C6     3 C5   C4   H2
CONECT      C4     3 C6   C2   H3
CONECT      C2     3 C4   N9   C1
CONECT      N9     2 C2   C10
CONECT      C10    3 N9   C11  C8
CONECT      C11    3 C10  C13  C12
CONECT      C13    3 C11  C15  H4
CONECT      C15    3 C13  C16  H5
CONECT      C16    3 C15  O28  C14
CONECT      O28    2 C16  C29
CONECT      C29    4 O28  H6   H15  H16
CONECT      C14    3 C16  C12  H7
CONECT      C12    3 C11  C14  H8
CONECT      C8     3 C10  N19  C7
CONECT      N19    2 C8   C20
CONECT      C20    3 N19  C22  N18
CONECT      C22    4 C20  H9   H10  H11
CONECT      N18    3 C20  C17  C23
CONECT      C17    3 N18  O21  C7
CONECT      O21    1 C17
CONECT      C7     3 C8   C17  C1
CONECT      C1     3 C3   C2   C7
CONECT      C23    4 N18  C24  H12  H13
CONECT      C24    3 C23  O25  O26
CONECT      O25    2 C24  H14
CONECT      O26    1 C24
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C29
CONECT      H7     1 C14
CONECT      H8     1 C12
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 O25
CONECT      H15    1 C29
CONECT      H16    1 C29
END   
HET    AVT             45
HETNAM     AVT 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanyli
HETNAM   2 AVT dene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
FORMUL      AVT    C21 H16 F1 N3 O4

RESIDUE   AVU     57
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5R
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C1R    4 C2R  O4R  H1R H1RA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      C2R    4 C1R  F2R  C3R  H2R
CONECT      F2R    1 C2R
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3R    4 C2R  O3R  C4R  H3R
CONECT      O3R    2 C3R HO3R
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4R    4 C3R  O4R  C5R  H4R
CONECT      O4R    2 C1R  C4R
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5R    4 C4R  O5R  H5R H5RA
CONECT      O5R    2 PB   C5R
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1R    1 C1R
CONECT     H1RA    1 C1R
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H2R    1 C2R
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3R    1 C3R
CONECT     HO3R    1 O3R
CONECT      H4'    1 C4'
CONECT      H4R    1 C4R
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5R    1 C5R
CONECT     H5RA    1 C5R
END   
HET    AVU             57
HETSYN     AVU arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose,
HETSYN   2 AVU  ara-2'F-ADPR
HETNAM     AVU [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 AVU etrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydro
HETNAM   3 AVU xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      AVU    C15 H22 F1 N5 O12 P2

RESIDUE   AVV     58
CONECT      PA     4 O1A  O2A  O3  O5'A
CONECT      PN     4 O1N  O2N  O3  O5'N
CONECT      F1A    1 C2A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  HAO1
CONECT      O1N    2 PN  HNO1
CONECT      C2A    3 F1A  N1A  N3A
CONECT      O2A    1 PA
CONECT      O2N    1 PN
CONECT      O3     2 PA   PN
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT     C1'N    4C2'N O4'N HC1A HC1B
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2'
CONECT     C2'N    4C1'N O2'N C3'N HC2A
CONECT     O2'N    2C2'N HO2A
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3'
CONECT     C3'N    4C2'N O3'N C4'N HC3A
CONECT     O3'N    2C3'N HO3A
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT     C4'N    4C3'N O4'N C5'N HC4A
CONECT     O4'N    2C1'N C4'N
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT     C5'N    4C4'N O5'N HC5B HC5C
CONECT     O5'N    2 PN  C5'N
xxCONECT     HAO1    1 O1A
xxCONECT     HNO1    1 O1N
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      HC8    1 C8A
CONECT     HC1'    1C1'A
CONECT     HC1A    1C1'N
CONECT     HC1B    1C1'N
CONECT     HC2'    1C2'A
CONECT     HO2'    1O2'A
CONECT     HC2A    1C2'N
CONECT     HO2A    1O2'N
CONECT     HC3'    1C3'A
CONECT     HO3'    1O3'A
CONECT     HC3A    1C3'N
CONECT     HO3A    1O3'N
CONECT     HC4'    1C4'A
CONECT     HC4A    1C4'N
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT     HC5B    1C5'N
CONECT     HC5C    1C5'N
END   
HET    AVV             58
HETSYN     AVV 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI
HETNAM     AVV [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-d
HETNAM   2 AVV ihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dih
HETNAM   3 AVV ydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphat
HETNAM   4 AVV e
FORMUL      AVV    C15 H22 F1 N5 O13 P2

RESIDUE   AVW     57
CONECT      PA     4 O1A  O2A  O3  O5'A
CONECT      PN     4 O1N  O2N  O3  O5'N
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      O1N    1 PN
CONECT      C2A    3 N1A  N3A  HC2
CONECT      O2A    2 PA  HAO2
CONECT      O2N    2 PN  HNO2
CONECT      O3     2 PA   PN
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT     C1'N    4C2'N O4'N HC1A HC1B
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2'
CONECT     C2'N    4C1'N F2'N C3'N HC2A
CONECT     F2'N    1C2'N
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3'
CONECT     C3'N    4C2'N O3'N C4'N HC3A
CONECT     O3'N    2C3'N HO3A
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT     C4'N    4C3'N O4'N C5'N HC4A
CONECT     O4'N    2C1'N C4'N
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT     C5'N    4C4'N O5'N HC5B HC5C
CONECT     O5'N    2 PN  C5'N
CONECT      HC2    1 C2A
xxCONECT     HAO2    1 O2A
xxCONECT     HNO2    1 O2N
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      HC8    1 C8A
CONECT     HC1'    1C1'A
CONECT     HC1A    1C1'N
CONECT     HC1B    1C1'N
CONECT     HC2'    1C2'A
CONECT     HO2'    1O2'A
CONECT     HC2A    1C2'N
CONECT     HC3'    1C3'A
CONECT     HO3'    1O3'A
CONECT     HC3A    1C3'N
CONECT     HO3A    1O3'N
CONECT     HC4'    1C4'A
CONECT     HC4A    1C4'N
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT     HC5B    1C5'N
CONECT     HC5C    1C5'N
END   
HET    AVW             57
HETSYN     AVW ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose; ri
HETSYN   2 AVW bo-2'F-ADPR
HETNAM     AVW [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 AVW etrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydro
HETNAM   3 AVW xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      AVW    C15 H22 F1 N5 O12 P2

RESIDUE   AVX     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR15
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   N11  C14
CONECT      N11    2 C10  N12
CONECT      N12    3 N11  C13  C16
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C10  C13  H14
CONECT     BR15    1 C4
CONECT      C16    4 N12  H16 H16A H16B
CONECT      N17    3 C13 HN17 HN1A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
END   
HET    AVX             27
HETNAM     AVX 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-
HETNAM   2 AVX amine
FORMUL      AVX    C11 H10 Br1 N3 O2

RESIDUE   AVY     94
CONECT      C11    4 C12  C19  N10  H1
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    4 C12  C14  C17  H4
CONECT      C14    3 C13  N15  O18
CONECT      C24    4 C25  C23  H5   H6
CONECT      C25    3 C24  C26  C30
CONECT      C16    4 C17  N15  H7   H8
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  C08  H12
CONECT      C07    4 C06  H13  H14  H15
CONECT      C08    4 C06  H16  H17  H18
CONECT      C09    3 C04  N10  O21
CONECT      C17    4 C13  C16  H19  H20
CONECT      C19    4 C11  O20  H21  S1
CONECT      C23    4 C24  O22  C1   C2
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C25  C29  H29
CONECT      N03    3 C02  C04  H30
CONECT      N10    3 C11  C09  H31
CONECT      N15    3 C14  C16  H32
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H33
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 N03
CONECT      H31    1 N10
CONECT      H32    1 N15
CONECT      H33    1 O20
CONECT      S1     4 C19  O1   O3   O2
CONECT      O1     2 S1   H22
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      C1     4 C23  C5   H23  H24
CONECT      C2     4 C23  C3   H34  H35
CONECT      C3     4 C2   N1   H36  H37
CONECT      N1     3 C3   C5   C4
CONECT      C5     4 C1   N1   H40  H41
CONECT      H22    1 O1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H34    1 C2
CONECT      H35    1 C2
CONECT      H36    1 C3
CONECT      H37    1 C3
CONECT      C4     3 N1   O4   O5
CONECT      H40    1 C5
CONECT      H41    1 C5
CONECT      O4     1 C4
CONECT      O5     2 C4   C8
CONECT      C8     4 O5   C9   C10  C15
CONECT      C9     4 C8   H38  H39  H42
CONECT      C10    4 C8   H43  H44  H45
CONECT      C15    4 C8   H46  H47  H48
CONECT      H38    1 C9
CONECT      H39    1 C9
CONECT      H42    1 C9
CONECT      H43    1 C10
CONECT      H44    1 C10
CONECT      H45    1 C10
CONECT      H46    1 C15
CONECT      H47    1 C15
CONECT      H48    1 C15
END   
HET    AVY             94
HETSYN     AVY bound form
HETNAM     AVY (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperi
HETNAM   2 AVY din-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S
HETNAM   3 AVY )-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      AVY    C31 H48 N4 O10 S1

RESIDUE   AVZ     41
CONECT      N1     2 C6   C7
CONECT      C2     3 C9   C1   C3
CONECT      C4     4 C5   N    H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     3 N1   C5   C8
CONECT      CL     1 C
CONECT      C      3 CL   C11  C1
CONECT      C11    3 C    C12  C10
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H6
CONECT      C16    3 C17  C15  H7
CONECT      C15    3 C16  C14  H8
CONECT      C14    3 C15  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C2   C10  H12
CONECT      C1     3 C2   C    H13
CONECT      C3     4 C2   N    H14  H15
CONECT      N      4 C4   C3   H16  H17
CONECT      C8     3 C6   N2   H18
CONECT      N2     3 C8   C7   H19
CONECT      C7     3 N1   N2   H20
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C1
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 N
CONECT      H17    1 N
CONECT      H18    1 C8
CONECT      H19    1 N2
CONECT      H20    1 C7
END   
HET    AVZ             41
HETNAM     AVZ (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-
HETNAM   2 AVZ 4-yl)ethyl]azanium
FORMUL      AVZ    C18 H19 Cl1 N3 1+

RESIDUE   AW0     70
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBH
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA HACB
CONECT      OAE    1 CAX
CONECT      OAF    2 CBE HOAF
CONECT      OAG    2 CBF HOAG
CONECT      CAI    3 CAK  CAY  HAI
CONECT      CAJ    3 CAL  CAY  HAJ
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CAL    3 CAJ  CBA  HAL
CONECT      CAN    4 CAO  CAP  HAN HANA
CONECT      CAO    4 CAN  NAU  HAO HAOA
CONECT      CAP    4 CAN  NBI  HAP HAPA
CONECT      CAQ    4 CBG  NBI  HAQ HAQA
CONECT      NAU    3 CAO  CAX HNAU
CONECT      NAV    3 CAX  CBA HNAV
CONECT      OAW    2 CBG  CBH
CONECT      CAX    3 OAE  NAU  NAV
CONECT      CAY    3 CAA  CAI  CAJ
CONECT      CBA    3 CAK  CAL  NAV
CONECT      CBD    4 CAB  CAC  NBI  HBD
CONECT      CBE    4 OAF  CBF  CBG  HBE
CONECT      CBF    4 OAG  CBE  CBH  HBF
CONECT      CBG    4 CAQ  OAW  CBE  HBG
CONECT      CBH    4 N9   OAW  CBF  HBH
CONECT      NBI    3 CAP  CAQ  CBD
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
END   
HET    AW0             70
HETNAM     AW0 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propy
HETNAM   2 AW0 l)(propan-2-yl)amino]adenosine
FORMUL      AW0    C24 H34 N8 O4

RESIDUE   AW1     79
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBJ
CONECT      CAA    4 CBF  HAA HAAA HAAB
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAC    4 CBM  HAC HACA HACB
CONECT      CAD    4 CBM  HAD HADA HADB
CONECT      CAE    4 CBM  HAE HAEA HAEB
CONECT      OAG    1 CAZ
CONECT      OAH    2 CBG HOAH
CONECT      OAI    2 CBH HOAI
CONECT      CAK    3 CAM  CBB  HAK
CONECT      CAL    3 CAN  CBB  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAP    4 CAQ  CAR  HAP HAPA
CONECT      CAQ    4 CAP  NAW  HAQ HAQA
CONECT      CAR    4 CAP  NBK  HAR HARA
CONECT      CAS    4 CBI  NBK  HAS HASA
CONECT      NAW    3 CAQ  CAZ HNAW
CONECT      NAX    3 CAZ  CBB HNAX
CONECT      OAY    2 CBI  CBJ
CONECT      CAZ    3 OAG  NAW  NAX
CONECT      CBB    3 CAK  CAL  NAX
CONECT      CBC    3 CAM  CAN  CBM
CONECT      CBF    4 CAA  CAB  NBK  HBF
CONECT      CBG    4 OAH  CBH  CBI  HBG
CONECT      CBH    4 OAI  CBG  CBJ  HBH
CONECT      CBI    4 CAS  OAY  CBG  HBI
CONECT      CBJ    4 N9   OAY  CBH  HBJ
CONECT      NBK    3 CAR  CAS  CBF
CONECT      CBM    4 CAC  CAD  CAE  CBC
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
END   
HET    AW1             79
HETNAM     AW1 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(pr
HETNAM   2 AW1 opan-2-yl)amino]-5'-deoxyadenosine
FORMUL      AW1    C27 H40 N8 O4

RESIDUE   AW2     80
CONECT      BR9    1 C08
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H04
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  N11
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 BR9  C07  C10
CONECT      C10    3 C08  N11  H10
CONECT      N11    3 C06  C10  C12
CONECT      C12    4 N11  O13  C39  H12
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  C37  H14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17  C34
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  N22  O33
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  C24  C32
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    4 C26  C28  C29  C30
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      C30    4 C27  H30 H30A H30B
CONECT      C31    3 C26  C32  H31
CONECT      C32    3 C23  C31  H32
CONECT      O33    1 C21
CONECT      C34    4 N16  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      C37    4 C14  O38  C39  H37
CONECT      O38    2 C37 HO38
CONECT      C39    4 C12  C37  O40  H39
CONECT      O40    2 C39 HO40
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     HO38    1 O38
CONECT      H39    1 C39
CONECT     HO40    1 O40
END   
HET    AW2             80
HETNAM     AW2 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}
HETNAM   2 AW2 propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl
HETNAM   3 AW2 }-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      AW2    C28 H40 Br1 N7 O4

RESIDUE   AW3     71
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBJ
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAD
CONECT      BRH    1 CBB
CONECT      CAA    4 CBK  HAA HAAA HAAB
CONECT      CAB    4 CBK  HAB HABA HABB
CONECT      CAC    4 CBK  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      OAE    1 CAY
CONECT      OAF    2 CBF HOAF
CONECT      OAG    2 CBG HOAG
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CBB  NBJ  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  NAU  HAP HAPA
CONECT      CAQ    4 CAO  NAV  HAQ HAQA
CONECT      CAR    4 NAU  CBH  HAR HARA
CONECT      NAU    3 CAP  CAR HNAU
CONECT      NAV    3 CAQ  CAY HNAV
CONECT      NAW    3 CAY  CBA HNAW
CONECT      OAX    2 CBH  CBI
CONECT      CAY    3 OAE  NAV  NAW
CONECT      CBA    3 CAJ  CAK  NAW
CONECT      CBB    3 C5   BRH  CAN
CONECT      CBC    3 CAL  CAM  CBK
CONECT      CBF    4 OAF  CBG  CBH  HBF
CONECT      CBG    4 OAG  CBF  CBI  HBG
CONECT      CBH    4 CAR  OAX  CBF  HBH
CONECT      CBI    4 OAX  CBG  NBJ  HBI
CONECT      NBJ    3 C4   CAN  CBI
CONECT      CBK    4 CAA  CAB  CAC  CBC
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    AW3             71
HETNAM     AW3 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}
HETNAM   2 AW3 propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[
HETNAM   3 AW3 2,3-d]pyrimidin-4-amine
FORMUL      AW3    C25 H34 Br1 N7 O4

RESIDUE   AW4     67
CONECT      C12    3 C11  N13  O16
CONECT      C14    4 C15  N13  H1   H2
CONECT      C15    4 C14  C11  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  O22
CONECT      N03    3 C02  C04  H6
CONECT      C04    4 N03  C05  C18  H7
CONECT      C05    3 C04  N06  O17
CONECT      N06    3 C05  C07  H8
CONECT      C07    4 N06  C08  C10  H9
CONECT      C08    4 C07  O09  H10  S1
CONECT      O09    2 C08  H12
CONECT      C10    4 C07  C11  H13  H14
CONECT      C11    4 C12  C15  C10  H15
CONECT      N13    3 C12  C14  H16
CONECT      O16    1 C12
CONECT      O17    1 C05
CONECT      C18    4 C19  C04  H17  H18
CONECT      C20    4 C19  H19  H20  H21
CONECT      C21    4 C19  H22  H23  H24
CONECT      O22    2 C02  C23
CONECT      C23    4 O22  C24  H25  H26
CONECT      C24    4 C23  C25  H27  H28
CONECT      C25    3 C24  C26  C31
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C26  CL1  C29
CONECT      CL1    1 C27
CONECT      C29    3 C27  C30  H30
CONECT      C30    3 C29  C31  H31
CONECT      C31    3 C25  C30  H32
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C19
CONECT      H6     1 N03
CONECT      H7     1 C04
CONECT      H8     1 N06
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H12    1 O09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 N13
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      S1     4 C08  O1   O2   O3
CONECT      O1     2 S1   H11
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H11    1 O1
END   
HET    AW4             67
HETSYN     AW4 bound form
HETNAM     AW4 (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-le
HETNAM   2 AW4 ucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]prop
HETNAM   3 AW4 ane-1-sulfonic acid
FORMUL      AW4    C22 H32 Cl1 N3 O8 S1

RESIDUE   AW5     19
CONECT      O1     1 C7
CONECT      O2     2 C7   H1
CONECT      C6     3 C1   C5   H2
CONECT      C3     3 C2   C4   O
CONECT      C1     3 C6   C2   C
CONECT      C2     3 C3   C1   H3
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C7     3 O1   O2   C5
CONECT      O      2 C3   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      H1     1 O2
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 O
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
END   
HET    AW5             19
HETNAM     AW5 3-methyl-5-oxidanyl-benzoic acid
FORMUL      AW5    C8 H8 O3

RESIDUE   AW6     41
CONECT      N      3 C12  S    H08
CONECT      C      3 C15  C19  H
CONECT      O      1 S
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H04
CONECT      C07    3 C04  C08  O02
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C05  C09  O01
CONECT      C11    3 C08  C12  H05
CONECT      C12    3 N    C11  C13
CONECT      C13    3 C12  C14  O04
CONECT      C14    3 C09  C13  O03
CONECT      O01    1 C10
CONECT      O02    1 C07
CONECT      O03    2 C14  H06
CONECT      O04    2 C13  H07
CONECT      S      4 N    O    C15  O05
CONECT      C15    3 C    S    C16
CONECT      O05    1 S
CONECT      C16    3 C15  C17  H09
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  CL
CONECT      C19    3 C    C18  H11
CONECT      CL     1 C18
CONECT      H08    1 N
CONECT      H      1 C
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C06
CONECT      H05    1 C11
CONECT      H06    1 O03
CONECT      H07    1 O04
CONECT      H09    1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
END   
HET    AW6             41
HETNAM     AW6 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthra
HETNAM   2 AW6 cen-2-yl)benzene-1-sulfonamide
FORMUL      AW6    C20 H12 Cl1 N1 O6 S1

RESIDUE   AW7     28
CONECT      N1     2 C2   C3
CONECT      N3     3 C13  N4   H1
CONECT      C4     3 C1   N2   H2
CONECT      C5     3 C6   C10  O1
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   C11
CONECT      C10    3 C5   C9   H5
CONECT      C13    3 N3   C12  H6
CONECT      C1     3 C4   C2   H7
CONECT      C2     3 N1   C1   H8
CONECT      C3     3 N1   N2   O1
CONECT      N2     2 C4   C3
CONECT      O1     2 C5   C3
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C8   C12  N4
CONECT      C12    3 C13  C11  H10
CONECT      N4     2 N3   C11
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C12
END   
HET    AW7             28
HETNAM     AW7 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
FORMUL      AW7    C13 H10 N4 O1

RESIDUE   AW8     43
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C14  C15
CONECT      C14    3 C16  C12  H1
CONECT      C12    3 C14  C11  H2
CONECT      C15    3 C16  C13  H3
CONECT      C13    3 C15  C11  H4
CONECT      C11    3 C12  C13  C10
CONECT      C10    3 C11  N9   C8
CONECT      N9     2 C10  C2
CONECT      C2     3 N9   C4   C1
CONECT      C4     3 C2   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C5     3 C6   F27  C3
CONECT      F27    1 C5
CONECT      C3     3 C5   C1   H7
CONECT      C8     3 C10  N19  C7
CONECT      N19    2 C8   C20
CONECT      C20    3 N19  C22  N18
CONECT      C22    4 C20  H8   H9   H10
CONECT      N18    3 C20  C17  C23
CONECT      C17    4 N18  O21  C7   H11
CONECT      O21    2 C17  H12
CONECT      C7     3 C8   C17  C1
CONECT      C1     3 C2   C3   C7
CONECT      C23    4 N18  C24  H13  H14
CONECT      C24    3 C23  O25  O26
CONECT      O25    2 C24  H15
CONECT      O26    1 C24
CONECT      H1     1 C14
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C3
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C17
CONECT      H12    1 O21
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 O25
END   
HET    AW8             43
HETNAM     AW8 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-ox
HETNAM   2 AW8 idanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
FORMUL      AW8    C20 H15 Cl1 F1 N3 O3

RESIDUE   AW9     15
CONECT      O3     1 C4
CONECT      C4     3 O3   O2   C3
CONECT      O2     2 C4   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   C
CONECT      C      4 O    H6   H7   H8
CONECT      H1     1 O2
CONECT      H2     1 C3
CONECT      H4     1 C2
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
END   
HET    AW9             15
HETNAM     AW9 (2Z)-4-methoxy-4-oxobut-2-enoic acid
FORMUL      AW9    C5 H6 O4

RESIDUE   AWA     30
CONECT      N1     2 C10  C11
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C2   H3
CONECT      C8     4 C5   C9   N2   H4
CONECT      C10    3 N1   C9   C12
CONECT      C1     4 O1   H5   H6   H7
CONECT      O1     2 C1   C2
CONECT      C2     3 C7   O1   C3
CONECT      C3     3 C4   C2   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C11    3 N1   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C8   C11  H11
CONECT      C12    3 C10  O3   O4
CONECT      O3     2 C12  H12
CONECT      O4     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N2
CONECT      H12    1 O3
END   
HET    AWA             30
HETNAM     AWA (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro
HETNAM   2 AWA -1~{H}-pyrimidine-4-carboxylic acid
FORMUL      AWA    C12 H12 N2 O4

RESIDUE   AWB     79
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C10  C14  HN
CONECT      O      2 C8   C9
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C17  C21  HN1
CONECT      O1     1 C9
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C11  C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C12
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     1 C14
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     1 C21
CONECT      C6     4 C5   C7   C12  H6
CONECT      O6     2 C16  HO6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   C23
CONECT      C8     4 O    C7   C22  H8
CONECT      O8     1 C23
CONECT      C9     3 O    O1   C10
CONECT      C10    4 N    C9   C11  H10
CONECT      C11    4 O2   C10  C13  H11
CONECT      C12    3 O2   O3   C6
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    3 N    O4   C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 O6   C15  C17
CONECT      C17    3 N1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 N1   O5   H21
CONECT      C22    4 C8   H22 H22A H22B
CONECT      C23    3 O7   O8   C24
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    AWB             79
HETNAM     AWB [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)car
HETNAM   2 AWB bonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)
HETNAM   3 AWB -1,5-dioxonan-7-yl] 3-methylbutanoate
FORMUL      AWB    C28 H40 N2 O9

RESIDUE   AWC     39
CONECT      P      4 O5'  OP1  OP2  H4
CONECT      C5'    4 O5'  C4'  H5S  H5'
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H5T  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      OP1    2 P    H2
CONECT      OP2    1 P
CONECT      C7     3 C5   C8   SE
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   SE   H10
CONECT      SE     2 C7   C10
CONECT      H5S    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H5T    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
xxCONECT      H2     1 OP1
CONECT      H4     1 P
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    AWC             39
HETNAM     AWC 2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5
HETNAM   2 AWC -selenophen-2-yluridine
FORMUL      AWC    C13 H15 N2 O7 P1 Se1

RESIDUE   AWD     33
CONECT      N1     3 C5   C1   C2
CONECT      N3     3 C6   C7   H2
CONECT      C4     4 C5   N2   H3   H4
CONECT      C5     4 N1   C4   H5   H6
CONECT      C6     3 N3   N2   O1
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C9   C11  F1
CONECT      C1     4 N1   H8   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      C3     4 C2   N2   H13  H14
CONECT      N2     3 C4   C6   C3
CONECT      O1     1 C6
CONECT      C9     3 C8   C10  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C7   C11  H17
CONECT      F1     1 C10
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
END   
HET    AWD             33
HETNAM     AWD ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide
FORMUL      AWD    C12 H16 F1 N3 O1

RESIDUE   AWE     27
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C1   C5   H3
CONECT      F      1 C11
CONECT      C11    3 F    C10  C12
CONECT      C10    3 C11  C9   H4
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C9   C7   H6
CONECT      C12    3 C11  C7   H7
CONECT      C7     3 C4   C8   C12
CONECT      CL     1 C5
CONECT      C      4 C1   N    H8   H9
CONECT      N      3 C    H10  H11
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 N
CONECT      H11    1 N
END   
HET    AWE             27
HETNAM     AWE [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine
FORMUL      AWE    C13 H11 Cl1 F1 N1

RESIDUE   AWF     55
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C6     3 C5   C1   H6
CONECT      C16    3 C10  C15  H16
CONECT      C20    3 C21  N19  H20
CONECT      C21    3 C20  N22  H21
CONECT      C4     3 C5   N3   H4
CONECT      C5     3 C6   C4   C23
CONECT      C10    3 C16  C12  C9
CONECT      C12    3 C13  C10  N18
CONECT      C1     3 C6   C2   O7
CONECT      C15    3 C14  C16  F17
CONECT      C23    3 C5   C24  S27
CONECT      C24    3 C23  C30  N25
CONECT      C2     3 C1   N3   N8
CONECT      C26    3 C28  N25  S27
CONECT      C30    4 C24 H301 H302 H303
CONECT      C11    4 C9  H111 H112 H113
CONECT      C31    4 C28 H311 H312 H313
CONECT      C32    4 C28 H321 H322 H323
CONECT      C9     4 C10  C11  O7   H9
CONECT      C28    4 C26  C31  C32  O29
CONECT      N3     2 C4   C2
CONECT      N19    2 C20  N18
CONECT      N22    2 C21  N18
CONECT      N25    2 C24  C26
CONECT      N18    3 C12  N19  N22
CONECT      N8     3 C2  H81N H82N
CONECT      O29    2 C28  H29
CONECT      O7     2 C1   C9
CONECT      F17    1 C15
CONECT      S27    2 C23  C26
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H81N    1 N8
CONECT     H82N    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H29    1 O29
END   
HET    AWF             55
HETNAM     AWF 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-
HETNAM   2 AWF yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)pro
HETNAM   3 AWF pan-2-ol
FORMUL      AWF    C22 H23 F1 N6 O2 S1

RESIDUE   AWG     29
CONECT      N1     3 C5   H1   H2
CONECT      N3     3 C7   C8   H3
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C1   H4
CONECT      C7     3 N3   N2   N4
CONECT      C8     3 N3   C13  C9
CONECT      C10    3 C9   C11  H5
CONECT      C13    3 C8   C12  N4
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      N2     3 C4   C7   H9
CONECT      C9     3 C8   C10  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      N4     2 C7   C13
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    AWG             29
HETNAM     AWG ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
FORMUL      AWG    C13 H12 N4

RESIDUE   AWH     45
CONECT      O5     1 C19
CONECT      C19    3 O5   O6   C18
CONECT      O6     2 C19  H6
CONECT      C18    3 C19  C17  C20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C20    3 C18  C14  H20
CONECT      C14    3 C15  C20  N2
CONECT      N2     2 C14  C13
CONECT      C13    3 N2   N1   S
CONECT      N1     3 C13  C1   C2
CONECT      C1     4 N1  H11C H12C H13C
CONECT      S      2 C13  C3
CONECT      C3     3 S    C2   C4
CONECT      C2     3 N1   C3   O1
CONECT      O1     1 C2
CONECT      C4     3 C3   C5   H4C
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   O2   C9
CONECT      O2     2 C10  C11
CONECT      C11    4 O2   C12 H111 H112
CONECT      C12    3 C11  O4   O3
CONECT      O4     2 C12  H4
CONECT      O3     1 C12
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   HA
CONECT      H6     1 O6
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4C    1 C4
CONECT      HA     1 C6
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H4     1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    AWH             45
HETSYN     AWH 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4
HETSYN   2 AWH -oxothiazolidin-2-ylidene)amino)benzoic acid
HETNAM     AWH 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]meth
HETNAM   2 AWH ylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-yli
HETNAM   3 AWH dene]amino]benzoic acid
FORMUL      AWH    C20 H16 N2 O6 S1

RESIDUE   AWJ     58
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   N3   N8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C9
CONECT      N8     3 C2   HN8 HN8A
CONECT      C9     4 O7   C10  C11  H9
CONECT      C10    3 C9   C12  C16
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C12    3 C10  C13  N18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  F17
CONECT      C16    3 C10  C15  H16
CONECT      F17    1 C15
CONECT      N18    3 C12  N19  N22
CONECT      N19    3 N18  C20 HN19
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    3 N18  C21 HN22
CONECT      C23    3 C5   C24  S27
CONECT      C24    3 C23  N25  C28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  S27  C29
CONECT      S27    2 C23  C26
CONECT      C28    4 C24  H28 H28A H28B
CONECT      C29    4 C26  C30  O31  C32
CONECT      C30    4 C29  O33  H30 H30A
CONECT      O31    2 C29 HO31
CONECT      C32    4 C29  H32 H32A H32B
CONECT      O33    2 C30 HO33
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO31    1 O31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT     HO33    1 O33
END   
HET    AWJ             58
HETNAM     AWJ (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-t
HETNAM   2 AWJ riazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-meth
HETNAM   3 AWJ yl-1,3-thiazol-2-yl]propane-1,2-diol
FORMUL      AWJ    C22 H25 F1 N6 O3 S1

RESIDUE   AWK     55
CONECT      C1     4 C2   C    H1   H2
CONECT      N1     3 C15  C16  H3
CONECT      C2     3 C1   C3   C7
CONECT      N2     2 C15  C22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      CL     1 C24
CONECT      C24    3 CL   C8   C23
CONECT      C8     3 C3   C24  C9
CONECT      C7     3 C2   C6   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      C23    3 C24  C11  H12
CONECT      C11    3 C23  C10  C12
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C8   C10  H14
CONECT      C12    4 C11  N    H15  H16
CONECT      N      3 C12  C13  H17
CONECT      C13    4 N    C14  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    3 N1   N2   C14
CONECT      C22    3 N2   C16  C21
CONECT      C16    3 N1   C22  C17
CONECT      C21    3 C22  C20  H23
CONECT      C20    3 C21  C19  H24
CONECT      C19    3 C20  C17  H25
CONECT      C17    3 C16  C19  C18
CONECT      C18    4 C17  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C23
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
END   
HET    AWK             55
HETNAM     AWK ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7
HETNAM   2 AWK -methyl-1~{H}-benzimidazol-2-yl)ethanamine
FORMUL      AWK    C25 H26 Cl1 N3

RESIDUE   AWL     55
CONECT      C      4 N    C3   H1   H2
CONECT      C10    3 C9   C11  C15
CONECT      C6     4 C19  C5   H3   H4
CONECT      C19    4 C6   C17  C21  H5
CONECT      C17    4 C19  C16  H6   H7
CONECT      C21    4 C19  C20  H8   H9
CONECT      C20    4 C21  C7   C18  H10
CONECT      C7     4 C20  C5   H11  H12
CONECT      C18    4 C20  C16  H13  H14
CONECT      C16    4 C17  C18  C8   H15
CONECT      C8     4 C16  C5   H16  H17
CONECT      C5     4 C6   C7   C8   C4
CONECT      C4     3 C5   O    N
CONECT      O      1 C4
CONECT      N      3 C    C4   C1
CONECT      C1     4 N    C2   H18  H19
CONECT      C2     4 C1   N1   H20  H21
CONECT      C3     4 C    N1   H22  H23
CONECT      N1     3 C2   C3   C9
CONECT      C9     3 C10  N1   C14
CONECT      C14    3 C9   C13  H24
CONECT      C13    3 C14  CL   C12
CONECT      CL     1 C13
CONECT      C12    3 C13  C11  H25
CONECT      C11    3 C10  C12  H26
CONECT      C15    4 C10  H27  H28  H29
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C19
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C20
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C16
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C14
CONECT      H25    1 C12
CONECT      H26    1 C11
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C15
END   
HET    AWL             55
HETNAM     AWL 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1
HETNAM   2 AWL -yl]methanone
FORMUL      AWL    C22 H29 Cl1 N2 O1

RESIDUE   AWM     31
CONECT      N1     3 C5   C1   C2
CONECT      N3     2 C6   C7
CONECT      C4     4 C5   N2   H2   H3
CONECT      C5     4 N1   C4   H4   H5
CONECT      C6     3 N3   N2   S1
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C9   C11  H7
CONECT      C1     4 N1   H8   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      C3     4 C2   N2   H13  H14
CONECT      N2     3 C4   C6   C3
CONECT      C9     3 C8   C10  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C7   C11  S1
CONECT      S1     2 C6   C12
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C11
END   
HET    AWM             31
HETNAM     AWM 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
FORMUL      AWM    C12 H15 N3 S1

RESIDUE   AWN     46
CONECT      C8     3 C7   C9   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C4     4 C5   N    H4   H5
CONECT      C2     3 C13  C1   C3
CONECT      N1     3 C6   C7   H6
CONECT      C6     3 C5   N1   N2
CONECT      CL     1 C
CONECT      C      3 CL   C15  C1
CONECT      C15    3 C    C16  C14
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H7
CONECT      C20    3 C21  C19  H8
CONECT      C19    3 C20  C18  H9
CONECT      C18    3 C19  C17  H10
CONECT      C17    3 C16  C18  H11
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C2   C14  H13
CONECT      C1     3 C2   C    H14
CONECT      C3     4 C2   N    H15  H16
CONECT      N      3 C4   C3   H17
CONECT      N2     2 C6   C12
CONECT      C12    3 N2   C7   C11
CONECT      C7     3 C8   N1   C12
CONECT      C11    3 C12  C10  H20
CONECT      C10    3 C11  C9   H21
CONECT      C9     3 C8   C10  H22
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 N1
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 N
CONECT      H20    1 C11
CONECT      H21    1 C10
CONECT      H22    1 C9
END   
HET    AWN             46
HETNAM     AWN 2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl
HETNAM   2 AWN -phenyl)methyl]ethanamine
FORMUL      AWN    C22 H20 Cl1 N3

RESIDUE   AWO     62
CONECT      C15    3 C14  N16  H1
CONECT      C17    3 C18  N16  H2
CONECT      C20    4 C19  H3   H4   H5
CONECT      C21    3 C22  C26  C5
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C23  C25  N27
CONECT      C26    3 C21  C25  H7
CONECT      C28    3 N27  N29  O37
CONECT      C1     3 C5   N2   H8
CONECT      C3     3 N2   N6   S4
CONECT      C5     3 C21  C1   S4
CONECT      C7     3 C12  N6   N8
CONECT      C9     3 N8   N10  H9
CONECT      C11    3 C12  N10  N13
CONECT      C12    3 C7   C11  H10
CONECT      C14    3 C15  N13  H11
CONECT      C18    3 C17  N13  H12
CONECT      C19    4 C20  N16  H13  H14
CONECT      C23    3 C22  C24  H15
CONECT      C25    3 C24  C26  H16
CONECT      C30    3 C34  N29  N31
CONECT      C33    3 C34  C35  O32
CONECT      C34    3 C30  C33  H17
CONECT      C35    4 C33  C36  H18  H19
CONECT      C36    4 C35  H20  H21  H22
CONECT      N2     2 C1   C3
CONECT      N6     3 C3   C7   H23
CONECT      N8     2 C7   C9
CONECT      N10    2 C9   C11
CONECT      N13    3 C11  C14  C18
CONECT      N16    3 C15  C17  C19
CONECT      N27    3 C24  C28  H24
CONECT      N29    3 C28  C30  H25
CONECT      N31    2 C30  O32
CONECT      O32    2 C33  N31
CONECT      O37    1 C28
CONECT      S4     2 C3   C5
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 N6
CONECT      H24    1 N27
CONECT      H25    1 N29
END   
HET    AWO             62
HETNAM     AWO N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazi
HETNAM   2 AWO n-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)pheny
HETNAM   3 AWO l]urea
FORMUL      AWO    C25 H25 N9 O2 S1

RESIDUE   AWP     39
CONECT      N1     2 C2   C3
CONECT      N3     3 C8   C9   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C1
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   N2   H5   H6
CONECT      C8     3 N3   N2   O1
CONECT      C10    4 C9   C11  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C1     3 C5   C2   H11
CONECT      C2     3 N1   C1   H12
CONECT      C3     3 N1   C4   H13
CONECT      N2     3 C7   C8   H14
CONECT      O1     1 C8
CONECT      C9     4 N3   C10  C14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    4 C13  C9   H20  H21
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 N2
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
END   
HET    AWP             39
HETNAM     AWP 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
FORMUL      AWP    C14 H21 N3 O1

RESIDUE   AWQ     31
CONECT      C4     3 C5   N1   C1
CONECT      C3     3 C2   N1   C8
CONECT      C5     4 C4   H1   H2   H3
CONECT      C2     3 C3   C1   C7
CONECT      C6     4 C1   C9   H4   H5
CONECT      O1     1 C9
CONECT      N1     3 C4   C3   H6
CONECT      O2     2 C9   H7
CONECT      O3     2 C11  H8
CONECT      O4     1 C11
CONECT      C1     3 C4   C2   C6
CONECT      C10    4 C11  C7   H9   H10
CONECT      C11    3 O3   O4   C10
CONECT      C7     4 C2   C10  H11  H12
CONECT      C8     4 C3   H13  H14  H15
CONECT      C9     3 C6   O1   O2
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N1
CONECT      H7     1 O2
CONECT      H8     1 O3
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
END   
HET    AWQ             31
HETNAM     AWQ 3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3
HETNAM   2 AWQ -yl]propanoic acid
FORMUL      AWQ    C11 H15 N1 O4

RESIDUE   AWR     42
CONECT      FAC    1 CAX
CONECT      CAX    4 FAC  FAD  FAE  CAR
CONECT      FAD    1 CAX
CONECT      FAE    1 CAX
CONECT      CAR    3 CAX  CAV  NAO
CONECT      CAV    3 CAR  CAT  NAW
CONECT      NAO    2 CAR  CAF
CONECT      CAF    3 NAO  CAH  HAF
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAT    3 CAV  CAH  CAS
CONECT      CAS    3 CAT  CAI  CAU
CONECT      CAI    3 CAS  CAG  HAI
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAQ    3 CAG  OAP  CAJ
CONECT      OAP    2 CAQ  CAA
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      CAJ    3 CAQ  CAU  HAJ
CONECT      CAU    3 CAS  CAJ  NAW
CONECT      NAW    3 CAV  CAU  CAN
CONECT      CAN    4 NAW  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  NAB HAK1 HAK2
CONECT      NAB    3 CAK HAB1 HAB2
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    AWR             42
HETNAM     AWR 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-
HETNAM   2 AWR 9-yl)butan-1-amine
FORMUL      AWR    C17 H18 F3 N3 O1

RESIDUE   AWS     32
CONECT      N1     3 C13  C11  C12
CONECT      C4     3 C3   O1   O2
CONECT      C5     3 C6   C10  O2
CONECT      C6     3 C5   C7   C2
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C5   C9   C11
CONECT      C13    4 N1   H4   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     3 C6   C1   C3
CONECT      C3     3 C4   C2   H10
CONECT      O1     1 C4
CONECT      O2     2 C4   C5
CONECT      C9     3 C8   C10  O3
CONECT      C11    4 N1   C10  H11  H12
CONECT      C12    4 N1   H13  H14  H15
CONECT      O3     2 C9   H16
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 O3
END   
HET    AWS             32
HETNAM     AWS 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2
HETNAM   2 AWS -one
FORMUL      AWS    C13 H15 N1 O3

RESIDUE   AWT     52
CONECT      C4     3 C5   C1   H1
CONECT      C14    4 O13  H2   H3   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   N16
CONECT      C11    3 C10  C12  H5
CONECT      C8     3 N9   C15  N7
CONECT      C10    3 C5   C11  N9
CONECT      C12    3 C11  O13  C1
CONECT      C3     4 O2   H6   H7   H8
CONECT      O13    2 C14  C12
CONECT      C1     3 C4   C12  O2
CONECT      O2     2 C3   C1
CONECT      N9     2 C8   C10
CONECT      C15    4 C8   H9   H10  H11
CONECT      N7     2 C6   C8
CONECT      N16    3 C6   C17  H12
CONECT      C17    4 N16  C29  C18  H13
CONECT      C29    4 C17  H14  H15  H16
CONECT      C18    3 C17  C19  C28
CONECT      C19    3 C18  C20  H17
CONECT      C28    3 C18  C27  H18
CONECT      C27    3 C28  C26  H19
CONECT      C26    3 C27  C20  H20
CONECT      C20    3 C19  C26  C21
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  N23  H21
CONECT      C25    3 C21  N24  H22
CONECT      N24    3 C25  N23  H23
CONECT      N23    2 C22  N24
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C17
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C19
CONECT      H18    1 C28
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C22
CONECT      H22    1 C25
CONECT      H23    1 N24
END   
HET    AWT             52
HETNAM     AWT 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazo
HETNAM   2 AWT l-4-yl)phenyl]ethyl]quinazolin-4-amine
FORMUL      AWT    C22 H23 N5 O2

RESIDUE   AWU     59
CONECT      PA     4 O1A  O2A  O3A  O5C
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3B    2 PB   C1'
CONECT      C5'    4 O5'  C4'  C6'  H3
CONECT      O5'    2 C5'  C1'
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  H5
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  O2'  H8
CONECT      C1'    4 O3B  O5'  C2'  H9
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 N1   C5   H12
CONECT      C1C    4 N1   C2C  O4C  H13
CONECT      C2C    4 C1C  C3C  O2C  H14
CONECT      C3C    4 C2C  C4C  O3C  H15
CONECT      C4C    4 C3C  C5C  O4C  H16
CONECT      C5C    4 C4C  O5C  H17  H18
CONECT      C6'    4 C5'  H19  H20  H21
CONECT      O2'    2 C2'  H22
CONECT      O2C    2 C2C  H23
CONECT      O3C    2 C3C  H24
CONECT      O4C    2 C1C  C4C
CONECT      O5C    2 PA   C5C
xxCONECT      H1     1 O2A
xxCONECT      H2     1 O2B
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 O4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C1C
CONECT      H14    1 C2C
CONECT      H15    1 C3C
CONECT      H16    1 C4C
CONECT      H17    1 C5C
CONECT      H18    1 C5C
CONECT      H19    1 C6'
CONECT      H20    1 C6'
CONECT      H21    1 C6'
CONECT      H22    1 O2'
CONECT      H23    1 O2C
CONECT      H24    1 O3C
END   
HET    AWU             59
HETNAM     AWU [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)py
HETNAM   2 AWU rimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxid
HETNAM   3 AWU anyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-met
HETNAM   4 AWU hyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
FORMUL      AWU    C15 H24 N2 O16 P2

RESIDUE   AWV     37
CONECT      N1     3 C4   C8   H1
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C5   C8   C9
CONECT      C8     3 N1   C7   H3
CONECT      C10    4 N2   C11  H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C15    4 N2   C14  H8   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   H12
CONECT      C9     4 C7   N2   H13  H14
CONECT      N2     3 C10  C15  C9
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      H1     1 N1
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
END   
HET    AWV             37
HETNAM     AWV 3-(azepan-1-ylmethyl)-1~{H}-indole
FORMUL      AWV    C15 H20 N2

RESIDUE   AWW     58
CONECT      C4     3 C26  C3   N5
CONECT      C6     3 C7   N5   N8
CONECT      C7     4 C6   H1   H2   H3
CONECT      C13    3 C11  S17  C14
CONECT      C15    3 C14  C16  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C24    4 C23  O25  H8   H9
CONECT      C26    4 C4   C27  H10  H11
CONECT      C29    4 O28  H12  H13  H14
CONECT      O28    2 C29  C27
CONECT      C27    3 C26  O28  C1
CONECT      C1     3 C27  O30  C2
CONECT      O30    2 C1   C31
CONECT      C31    4 O30  H15  H16  H17
CONECT      C2     4 C1   C3   H18  H19
CONECT      C3     3 C4   C2   C9
CONECT      N5     2 C4   C6
CONECT      N8     2 C6   C9
CONECT      C9     3 C3   N8   N10
CONECT      N10    3 C9   C11  H20
CONECT      C11    4 C13  N10  C12  H21
CONECT      C12    4 C11  H22  H23  H24
CONECT      S17    2 C13  C16
CONECT      C14    3 C13  C15  H25
CONECT      C16    3 C15  S17  C18
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C20  C18  H26
CONECT      C23    3 C22  C24  C18
CONECT      O25    2 C24  H27
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 N10
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C19
CONECT      H27    1 O25
END   
HET    AWW             58
HETNAM     AWW [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroqu
HETNAM   2 AWW inazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
FORMUL      AWW    C24 H27 N3 O3 S1

RESIDUE   AWX     56
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H6
CONECT      C6     4 N5   C7   H7   H8
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  N13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C10  C14  N17
CONECT      C14    3 N13  C15  C24
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  N17  C18
CONECT      N17    2 N13  C16
CONECT      C18    3 C16  N19  O22
CONECT      N19    3 C18  N20  H13
CONECT      N20    2 N19  C21
CONECT      C21    3 C15  N20  N23
CONECT      O22    1 C18
CONECT      N23    3 C21  H14  H15
CONECT      C24    3 C14  C25  O28
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  O28  C33
CONECT      O28    2 C24  C27
CONECT      C29    4 C25  H16  H17  H18
CONECT      C30    3 C26  C31  H19
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C27  C32  H21
CONECT      C34    4 C31  H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H6     1 N5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N19
CONECT      H14    1 N23
CONECT      H15    1 N23
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C34
END   
HET    AWX             56
HETNAM     AWX N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo
HETNAM   2 AWX -6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}me
HETNAM   3 AWX thyl)prop-2-enamide
FORMUL      AWX    C25 H22 N6 O3

RESIDUE   AWY     35
CONECT      N1     3 C2   C3   H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C5   C9   C11
CONECT      C13    3 C12  C14  H7
CONECT      C15    4 O2   H8   H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 N1   C1   O1
CONECT      O1     1 C2
CONECT      C3     4 N1   C4   H14  H15
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  O2
CONECT      C14    3 C13  C9   H17
CONECT      O2     2 C15  C12
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C11
CONECT      H17    1 C14
END   
HET    AWY             35
HETNAM     AWY ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
FORMUL      AWY    C15 H17 N1 O2

RESIDUE   AWZ     56
CONECT      C4     3 C3   N5   C26
CONECT      C14    3 C13  C15  H1
CONECT      C6     3 C7   N8   N5
CONECT      C11    4 C12  C13  N10  H2
CONECT      C7     4 C6   H3   H4   H5
CONECT      C9     3 C3   N10  N8
CONECT      C12    4 C11  H6   H7   H8
CONECT      C13    3 C14  C11  S17
CONECT      C3     3 C4   C9   C2
CONECT      C23    4 C24  C20  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C25    4 C24  N19  H13  H14
CONECT      N19    3 C25  C20  C18
CONECT      C20    3 C23  N19  N21
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C18  H15
CONECT      C18    3 N19  C22  C16
CONECT      C16    3 C18  S17  C15
CONECT      S17    2 C13  C16
CONECT      C15    3 C14  C16  H16
CONECT      N10    3 C11  C9   H17
CONECT      N8     2 C6   C9
CONECT      N5     2 C4   C6
CONECT      C26    3 C4   C27  H18
CONECT      C2     3 C3   C1   H19
CONECT      C1     3 C2   O30  C27
CONECT      O30    2 C1   C31
CONECT      C31    4 O30  H20  H21  H22
CONECT      C27    3 C26  C1   O28
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  H23  H24  H25
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C22
CONECT      H16    1 C15
CONECT      H17    1 N10
CONECT      H18    1 C26
CONECT      H19    1 C2
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    AWZ             56
HETNAM     AWZ ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imi
HETNAM   2 AWZ dazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-
HETNAM   3 AWZ quinazolin-4-amine
FORMUL      AWZ    C23 H25 N5 O2 S1

RESIDUE   AX0     53
CONECT      C13    3 C12  N15  O14
CONECT      C17    3 C19  N16  N18
CONECT      C20    3 C21  C19  N10
CONECT      C21    3 C20  C30  O22
CONECT      C24    3 C23  C25  H1
CONECT      C26    3 C28  C25  C27
CONECT      C28    3 C26  C29  H2
CONECT      C01    3 C02  H3   H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 C07  C33  N05
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C32  N10
CONECT      C12    3 C13  C19  N11
CONECT      C19    3 C17  C20  C12
CONECT      C23    3 C24  C29  O22
CONECT      C25    3 C24  C26  H8
CONECT      C27    4 C26  H9   H10  H11
CONECT      C29    3 C28  C23  C30
CONECT      C30    3 C21  C29  C31
CONECT      C31    4 C30  H12  H13  H14
CONECT      C32    3 C09  C33  H15
CONECT      C33    3 C06  C32  H16
CONECT      N05    3 C03  C06  H17
CONECT      N10    3 C20  C09  N11
CONECT      N11    2 C12  N10
CONECT      N15    3 C13  N16  H18
CONECT      N16    2 C17  N15
CONECT      N18    3 C17  H19  H20
CONECT      O04    1 C03
CONECT      O14    1 C13
CONECT      O22    2 C21  C23
CONECT      H1     1 C24
CONECT      H2     1 C28
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C25
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 N05
CONECT      H18    1 N15
CONECT      H19    1 N18
CONECT      H20    1 N18
END   
HET    AX0             53
HETNAM     AX0 N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-
HETNAM   2 AX0 6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}pro
HETNAM   3 AX0 p-2-enamide
FORMUL      AX0    C24 H20 N6 O3

RESIDUE   AX1     31
CONECT      CAG    3 CAQ  CAO  HAG
CONECT      CAQ    3 CAG  OAM  CAP
CONECT      OAM    2 CAQ  CAH
CONECT      CAH    4 OAM  OAL  HAH HAHA
CONECT      OAL    2 CAH  CAP
CONECT      CAP    3 CAQ  OAL  CAF
CONECT      CAF    3 CAP  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAG  CAE  CAS
CONECT      CAS    3 CAO  NAK  CAR
CONECT      NAK    3 CAS  CAU HNAK
CONECT      CAU    3 NAK  NAI  CAV
CONECT      NAI    2 CAU  CAN
CONECT      CAN    3 NAI  NAB  NAJ
CONECT      NAB    3 CAN HNAB HNAA
CONECT      NAJ    3 CAN  CAT HNAJ
CONECT      CAT    3 NAJ  OAC  CAV
CONECT      OAC    1 CAT
CONECT      CAV    3 CAU  CAT  CAR
CONECT      CAR    3 CAS  CAV  CAD
CONECT      CAD    2 CAR  NAA
CONECT      NAA    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT     HNAK    1 NAK
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAJ    1 NAJ
END   
HET    AX1             31
HETNAM     AX1 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-p
HETNAM   2 AX1 yrrolo[2,3-d]pyrimidine-5-carbonitrile
FORMUL      AX1    C14 H9 N5 O3

RESIDUE   AX2     15
CONECT      C2     3 N7   N3   N1
CONECT      C4     3 N5   N9   N3
CONECT      C6     3 N8   N5   N1
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C6   HN8 HN8A
CONECT      N5     2 C4   C6
CONECT      N9     3 C4   HN9 HN9A
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    AX2             15
HETSYN     AX2 Melamine
HETNAM     AX2 1,3,5-triazine-2,4,6-triamine
FORMUL      AX2    C3 H6 N6

RESIDUE   AX3     22
CONECT      CAC    4 CAD  CAL  HAC HACA
CONECT      CAD    4 CAC  CAL  HAD HADA
CONECT      CAL    4 CAC  CAD  NAH  HAL
CONECT      NAH    3 CAL  CAK HNAH
CONECT      CAK    3 NAH  NAG  NAF
CONECT      NAG    2 CAK  CAJ
CONECT      NAF    2 CAK  CAI
CONECT      CAI    3 NAF  NAA  NAE
CONECT      NAA    3 CAI HNAA HNAB
CONECT      NAE    2 CAI  CAJ
CONECT      CAJ    3 NAG  NAE  NAB
CONECT      NAB    3 CAJ HNAC HNAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAL    1 CAL
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
END   
HET    AX3             22
HETNAM     AX3 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
FORMUL      AX3    C6 H10 N6

RESIDUE   AX4     28
CONECT      C4     3 C5   N3   SAK
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAD    3 CAF  CAL  HAD
CONECT      CAL    3 CAD  CAA  CAE
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAE    3 CAL  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAF  CAG  SAK
CONECT      SAK    2 C4   CAO
CONECT      C2     3 N1   N3   NAC
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAB    3 C6  HNAB HNAD
CONECT      H5     1 C5
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAB    1 NAB
CONECT     HNAD    1 NAB
END   
HET    AX4             28
HETNAM     AX4 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
FORMUL      AX4    C11 H12 N4 S1

RESIDUE   AX5     28
CONECT      C4     3 C5   N3   SAL
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   NAA
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAN    3 CAF  CAG  CAI
CONECT      CAI    4 CAN  SAL  HAI HAIA
CONECT      SAL    2 C4   CAI
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2  HNAB HNAA
CONECT      NAA    3 C6  HNAC HNAD
CONECT      H5     1 C5
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAC    1 NAA
CONECT     HNAD    1 NAA
END   
HET    AX5             28
HETNAM     AX5 6-(benzylsulfanyl)pyrimidine-2,4-diamine
FORMUL      AX5    C11 H12 N4 S1

RESIDUE   AX6     32
CONECT      C4     3 C5   N3   SAM
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAL    2 CAA  CAP
CONECT      CAP    3 OAL  CAG  CAF
CONECT      CAG    3 CAP  CAE  HAG
CONECT      CAE    3 CAG  CAO  HAE
CONECT      CAF    3 CAP  CAD  HAF
CONECT      CAD    3 CAF  CAO  HAD
CONECT      CAO    3 CAE  CAD  CAI
CONECT      CAI    4 CAO  SAM  HAI HAIA
CONECT      SAM    2 C4   CAI
CONECT      C2     3 N1   N3   NAC
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAB    3 C6  HNAB HNAD
CONECT      H5     1 C5
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAB    1 NAB
CONECT     HNAD    1 NAB
END   
HET    AX6             32
HETNAM     AX6 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
FORMUL      AX6    C12 H14 N4 O1 S1

RESIDUE   AX7     17
CONECT      NAF    3 CAI  CAH HNAF
CONECT      CAI    3 NAF  CAD  CAJ
CONECT      CAD    3 CAI  CAB  HAD
CONECT      CAB    3 CAD  CAC  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAJ    3 CAI  CAE  NAG
CONECT      NAG    2 CAJ  CAH
CONECT      CAH    3 NAF  NAG  NAA
CONECT      NAA    3 CAH HNAA HNAB
CONECT     HNAF    1 NAF
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    AX7             17
HETNAM     AX7 1H-benzimidazol-2-amine
FORMUL      AX7    C7 H7 N3

RESIDUE   AX8     30
CONECT      CAJ    3 CAO  CAM  HAJ
CONECT      CAO    3 CAJ CLAC  CAN
CONECT     CLAC    1 CAO
CONECT      CAN    3 CAO CLAB  CAG
CONECT     CLAB    1 CAN
CONECT      CAG    3 CAN  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    3 CAJ  CAF  CAK
CONECT      CAK    4 CAM  NAS  HAK HAKA
CONECT      NAS    3 CAK  CAR  CAP
CONECT      CAR    3 NAS  CAI  CAQ
CONECT      CAI    3 CAR  CAE  HAI
CONECT      CAE    3 CAI  CAD  HAE
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAH    3 CAD  CAQ  HAH
CONECT      CAQ    3 CAR  CAH  NAL
CONECT      NAL    2 CAQ  CAP
CONECT      CAP    3 NAS  NAL  NAA
CONECT      NAA    3 CAP HNAA HNAB
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    AX8             30
HETNAM     AX8 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine
FORMUL      AX8    C14 H11 Cl2 N3

RESIDUE   AXA     54
CONECT      CAH    3 CAY  CAX  HAH
CONECT      CAY    3 CAH  N1   CAZ
CONECT      N1     3 CAY  CAV  HN1
CONECT      CAV    3 N1   OAC  CAM
CONECT      OAC    1 CAV
CONECT      CAM    4 CAV  OAS  HAM HAMA
CONECT      OAS    2 CAM  CAZ
CONECT      CAZ    3 CAY  OAS  CAG
CONECT      CAG    3 CAZ  CAF  HAG
CONECT      CAF    3 CAG  CAX  HAF
CONECT      CAX    3 CAH  CAF  CAL
CONECT      CAL    4 CAX  N2   HAL HALA
CONECT      N2     3 CAL  CAW  HN2
CONECT      CAW    3 N2   OAD  CBB
CONECT      OAD    1 CAW
CONECT      CBB    3 CAW  N3   N4
CONECT      N3     2 CBB  CBE
CONECT      N4     3 CBB  CBD  HN4
CONECT      CBD    3 N4   OAE  CBF
CONECT      OAE    1 CBD
CONECT      CBF    3 CBD  CBC  CBE
CONECT      CBC    3 CBF  CBA  CBG
CONECT      CBE    3 N3   CBF  SAT
CONECT      SAT    2 CBE  CBA
CONECT      CBA    3 CBC  SAT  CAJ
CONECT      CAJ    4 CBA  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAK    4 CAI  CBG  HAK HAKA
CONECT      CBG    4 CBC  CAK  CAN  HBG
CONECT      CAN    4 CBG  CAU  HAN HANA
CONECT      CAU    3 CAN  OAB  N5
CONECT      OAB    1 CAU
CONECT      N5     3 CAU  HN5 HN5A
CONECT      HAH    1 CAH
CONECT      HN1    1 N1
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HBG    1 CBG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    AXA             54
HETNAM     AXA (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro
HETNAM   2 AXA -2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1
HETNAM   3 AXA ]benzothieno[2,3-d]pyrimidine-2-carboxamide
FORMUL      AXA    C22 H21 N5 O5 S1

RESIDUE   AXB     58
CONECT      N1     3 CAZ  HN1 HN1A
CONECT      CAZ    3 N1   CBF  CBD
CONECT      CBF    3 CAZ  OAD  CBG
CONECT      OAD    1 CBF
CONECT      CBG    3 CBF  OAE  CBD
CONECT      OAE    1 CBG
CONECT      CBD    3 CAZ  CBG  N2
CONECT      N2     3 CBD  CAM  CAP
CONECT      CAM    4 N2   CAK  HAM HAMA
CONECT      CAK    4 CAM  CAX  HAK HAKA
CONECT      CAP    4 N2   CAY  HAP HAPA
CONECT      CAY    3 CAP  CAJ  CAX
CONECT      CAJ    3 CAY  CAW  HAJ
CONECT      CAX    3 CAK  CAY  CAI
CONECT      CAI    3 CAX  CAH  HAI
CONECT      CAH    3 CAI  CAW  HAH
CONECT      CAW    3 CAJ  CAH  CAO
CONECT      CAO    4 CAW  N3   HAO HAOA
CONECT      N3     3 CAO  CAV  HN3
CONECT      CAV    3 N3   OAB  CBB
CONECT      OAB    1 CAV
CONECT      CBB    3 CAV  N4   N5
CONECT      N4     2 CBB  CBH
CONECT      CBH    3 N4   SAU  CBI
CONECT      SAU    2 CBH  CBA
CONECT      CBA    3 SAU  CAQ  CBC
CONECT      CAQ    4 CBA  SBK  HAQ HAQA
CONECT      SBK    4 CAQ  OAF  OAG  CAN
CONECT      OAF    1 SBK
CONECT      OAG    1 SBK
CONECT      CAN    4 SBK  CAL  HAN HANA
CONECT      CAL    4 CAN  CBC  HAL HALA
CONECT      CBC    3 CBA  CAL  CBI
CONECT      CBI    3 CBH  CBC  CBE
CONECT      CBE    3 CBI  OAC  N5
CONECT      OAC    1 CBE
CONECT      N5     3 CBB  CBE  HN5
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HN3    1 N3
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HN5    1 N5
END   
HET    AXB             58
HETNAM     AXB N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tet
HETNAM   2 AXB rahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydr
HETNAM   3 AXB o-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-car
HETNAM   4 AXB boxamide 7,7-dioxide
FORMUL      AXB    C24 H21 N5 O6 S2

RESIDUE   AXC     39
CONECT      CAN    4 CAL HAN1 HAN2 HAN3
CONECT      CAL    3 CAN  NAM  NAK
CONECT      NAM    2 CAL  CAJ
CONECT      NAK    2 CAL  NAI
CONECT      NAI    3 NAK  CAJ  CAH
CONECT      CAJ    3 NAM  NAI  CAE
CONECT      CAE    3 CAJ  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAI  NAG  SAO
CONECT      SAO    2 CAH  CAP
CONECT      CAP    4 SAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  NAU  NAR
CONECT      NAU    2 CAQ  CAT
CONECT      CAT    3 NAU  CAY  CAS
CONECT      CAY    3 CAT  CAX  HAY
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAW  CAS  HAV
CONECT      CAS    3 CAT  CAV  NAR
CONECT      NAR    3 CAQ  CAS  HAR
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAR    1 NAR
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
END   
HET    AXC             39
HETNAM     AXC 5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]
HETNAM   2 AXC TRIAZOLO[1,5-C]QUINAZOLINE
FORMUL      AXC    C18 H14 N6 S1

RESIDUE   AXD     58
CONECT      N1     3 C2   C17  HN1
CONECT      C2     4 N1   C3   C7   C26
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C18
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C2   C6   H71  H72
CONECT      C8     4 N9   C12  C24  H8
CONECT      N9     3 C8   C10  C15
CONECT      C10    4 N9   C11  C13  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C8   C11 H121 H122
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13 H141 H142
CONECT      C15    3 N9   O16  C17
CONECT      O16    1 C15
CONECT      C17    4 N1   C15 H171 H172
CONECT      C18    3 N5   C19  N23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    2 C8   C25
CONECT      C25    2 C24  H25
CONECT      C26    4 C2  H261 H262 H263
CONECT      C27    3 C20  O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HO28    1 O28
END   
HET    AXD             58
HETNAM     AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1
HETNAM   2 AXD -YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTI
HETNAM   3 AXD NIC ACID
FORMUL      AXD    C21 H29 N5 O3

RESIDUE   AXE     48
CONECT      C4     3 C9   C1   H1
CONECT      C5     3 C10  C2   H2
CONECT      C10    3 C5   O14  C9
CONECT      C15    3 C20  C12  C19
CONECT      C17    4 O13  H3   H4   H5
CONECT      C20    3 C15  C23  H6
CONECT      C21    3 C24  C19  C25
CONECT      C22    3 C26  C19  H7
CONECT      C24    3 C21  C23  H8
CONECT      C26    3 C22  C27  H9
CONECT      C18    4 O14  H10  H11  H12
CONECT      O14    2 C10  C18
CONECT      C9     3 C4   C10  O13
CONECT      O13    2 C17  C9
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C1   N6
CONECT      N6     2 C2   C11
CONECT      C11    3 N6   N8   H13
CONECT      N8     2 C11  C3
CONECT      C3     3 C1   N8   N7
CONECT      N7     3 C3   C12  H14
CONECT      C12    4 C15  N7   C16  H15
CONECT      C16    4 C12  H16  H17  H18
CONECT      C19    3 C15  C21  C22
CONECT      C27    3 C26  C25  H19
CONECT      C25    3 C21  C27  H20
CONECT      C23    3 C20  C24  H21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C11
CONECT      H14    1 N7
CONECT      H15    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C27
CONECT      H20    1 C25
CONECT      H21    1 C23
END   
HET    AXE             48
HETNAM     AXE 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quin
HETNAM   2 AXE azolin-4-amine
FORMUL      AXE    C22 H21 N3 O2

RESIDUE   AXF     76
CONECT      C2     4 C4   S1   C14  H2
CONECT      C4     4 C2   N6   C17  H4
CONECT      S1     2 C2   C38
CONECT      N6     3 C4   C8   HN6
CONECT      C8     4 N6   C11  H81  H82
CONECT      C11    4 C8   C14 H111 H112
CONECT      C14    4 C2   C11 H141 H142
CONECT      C17    3 C4   N18  O76
CONECT      N18    3 C17  C20  H18
CONECT      C20    4 N18  C22  C72  H20
CONECT      C22    3 C20  N23  O71
CONECT      N23    3 C22  C25  H23
CONECT      C25    4 N23  C27  C41  H25
CONECT      C27    4 C25  S30 H271 H272
CONECT      S30    2 C27  C31
CONECT      C31    4 S30  C34 H311 H312
CONECT      C34    3 C31  C36  H34
CONECT      C36    3 C34  C38  H36
CONECT      C38    4 S1   C36 H381 H382
CONECT      C41    4 C25  O43  C45  H41
CONECT      O43    2 C41  H43
CONECT      C45    4 C41  C48 H451 H452
CONECT      C48    4 C45  C50  C54  H48
CONECT      C50    4 C48 H501 H502 H503
CONECT      C54    3 C48  O55  N56
CONECT      O55    1 C54
CONECT      N56    3 C54  C58  H56
CONECT      C58    4 N56  C61 H581 H582
CONECT      C61    4 C58  C64 H611 H612
CONECT      C64    4 C61  C67 H641 H642
CONECT      C67    4 C64 H671 H672 H673
CONECT      O71    1 C22
CONECT      C72    4 C20 H721 H722 H723
CONECT      O76    1 C17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 N18
CONECT      H20    1 C20
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 C41
CONECT      H43    1 O43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H56    1 N56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
END   
HET    AXF             76
HETNAM     AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S
HETNAM   2 AXF ,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14
HETNAM   3 AXF ,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TR
HETNAM   4 AXF IAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
FORMUL      AXF    C24 H42 N4 O4 S2

RESIDUE   AXG     38
CONECT      N1     3 C7   C8   C12
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     4 N1   C4   H4   H5
CONECT      C8     4 N1   C9   H6   H7
CONECT      C10    4 C9   C11  N2   H8
CONECT      C13    3 N2   C14  H9
CONECT      C15    3 C14  C16  H10
CONECT      C1     3 C6   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 N1   C11  H18  H19
CONECT      N2     3 C10  C13  C16
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  N2   H21
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
END   
HET    AXG             38
HETNAM     AXG 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
FORMUL      AXG    C16 H20 N2

RESIDUE   AXH     60
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C10  O8
CONECT      C10    3 C7   C13  O11
CONECT      C13    3 C10  C14  H3
CONECT      C21    3 C22  S20  H4
CONECT      C22    3 C21  C24  C23
CONECT      C24    3 C22  C25  C29
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C27  C29  H6
CONECT      C12    4 O11  H7   H8   H9
CONECT      O11    2 C10  C12
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H10  H11  H12
CONECT      C14    3 C5   C13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C18  N17
CONECT      C18    4 C16  H13  H14  H15
CONECT      N17    2 C4   C16
CONECT      C2     4 N3   C1   C19  H16
CONECT      C1     4 C2   H17  H18  H19
CONECT      C19    3 C2   C23  S20
CONECT      C23    3 C22  C19  H20
CONECT      S20    2 C21  C19
CONECT      C25    3 C24  C26  H21
CONECT      C27    3 C26  C28  H22
CONECT      C29    3 C24  C28  C30
CONECT      C30    4 C29  N31  H23  H24
CONECT      N31    3 C30  C32  H25
CONECT      C32    4 N31  H27  H28  H29
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 N31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
END   
HET    AXH             60
HETNAM     AXH 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylami
HETNAM   2 AXH nomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
FORMUL      AXH    C25 H28 N4 O2 S1

RESIDUE   AXI     46
CONECT      O81    1 C80
CONECT      C80    3 O81  N82  C23
CONECT      N82    3 C80  C88  H82
CONECT      C88    4 N82 H881 H882 H883
CONECT      C23    3 C80  C22  C18
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C18    3 C23  C19  S24
CONECT      C19    3 C20  C18  H19
CONECT      S24    2 C18  C07
CONECT      C07    3 S24  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C12    3 C07  C11  H12
CONECT      C11    3 C12  N15  C10
CONECT      N15    2 C11  N14
CONECT      N14    3 N15  C13  H14
CONECT      C13    3 N14  C10  C16
CONECT      C10    3 C09  C11  C13
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C02  H17
CONECT      C02    3 C17  N03  C01
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C01  H06
CONECT      C01    3 C02  C06  H01
CONECT      H82    1 N82
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H883    1 C88
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H09    1 C09
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
END   
HET    AXI             46
HETSYN     AXI N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-Y
HETSYN   2 AXI LSULFANYL)-BENZAMIDE
HETNAM     AXI AXITINIB
FORMUL      AXI    C22 H18 N4 O1 S1

RESIDUE   AXJ     42
CONECT      N1     3 C10  C13  C9
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C9
CONECT      C7     4 C6   C8   C2   H5
CONECT      C8     4 C7   C3   H6   H7
CONECT      C10    4 N1   C11  H8   H9
CONECT      C13    4 N1   C12  C14  H10
CONECT      C15    4 C2   H11  H12  H13
CONECT      C1     4 C2   H14  H15  H16
CONECT      C2     4 C7   C15  C1   C3
CONECT      C3     4 C4   C8   C2   H17
CONECT      C9     4 N1   C6   H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C13  C11  H22  H23
CONECT      C14    4 C13  O1   H24  H25
CONECT      O1     2 C14  H26
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 O1
END   
HET    AXJ             42
HETNAM     AXJ [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1
HETNAM   2 AXJ ]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol
FORMUL      AXJ    C15 H25 N1 O1

RESIDUE   AXK     45
CONECT      C2     3 C5   C1   H1
CONECT      C4     3 C1   C3   H2
CONECT      C5     3 C2   C6   H3
CONECT      C6     3 C5   C8   C3
CONECT      C8     3 C6   C11  C7
CONECT      C9     3 C10  C12  H4
CONECT      C10    3 C9   C7   C19
CONECT      C11    3 C8   C12  H5
CONECT      C12    3 C9   C11  H6
CONECT      C1     3 C2   C4   C13
CONECT      C3     3 C4   C6   H7
CONECT      C7     3 C8   C10  H8
CONECT      C13    4 C1   P14  O18  H9
CONECT      P14    4 C13  O15  O16  O17
CONECT      O15    2 P14  H10
CONECT      O16    2 P14  H11
CONECT      O17    1 P14
CONECT      O18    2 C13  H12
CONECT      C19    4 C10  O20  C21  H13
CONECT      O20    2 C19  H14
CONECT      C21    3 C19  C24  C25
CONECT      C22    3 C23  C26  CL8
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C21  C23  H16
CONECT      C25    3 C21  C26  H17
CONECT      C26    3 C22  C25  CL7
CONECT      CL7    1 C26
CONECT      CL8    1 C22
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C13
xxCONECT      H10    1 O15
xxCONECT      H11    1 O16
CONECT      H12    1 O18
CONECT      H13    1 C19
CONECT      H14    1 O20
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
END   
HET    AXK             45
HETNAM     AXK [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-met
HETNAM   2 AXK hyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
FORMUL      AXK    C20 H17 Cl2 O5 P1

RESIDUE   AXL     46
CONECT      C1     3 O1   C2   HC1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N8   HC2
CONECT      C3     4 C2   S4   N7   HC3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C61  N7   HC6
CONECT      C61    3 C6   O62  O63
CONECT      O62    2 C61 H62O
CONECT      O63    1 C61
CONECT      N7     3 C3   C6   HN7
CONECT      N8     3 C2   C9   HN8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    4 C9   N11  C12  H10
CONECT      N11    3 C10 H111 H112
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C15 H18O
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HC6    1 C6
CONECT     H62O    1 O62
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H18O    1 O18
END   
HET    AXL             46
HETSYN     AXL AMOXICILLIN, bound form
HETNAM     AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-E
HETNAM   2 AXL THYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AXL    C16 H21 N3 O5 S1

RESIDUE   AXM     34
CONECT      O28    1 C27
CONECT      C27    3 O28  N29  C26
CONECT      N29    3 C27  O30  H1
CONECT      O30    2 N29  H2
CONECT      C26    4 C27  C5   H3   H4
CONECT      C5     4 C26  C4   C9   C6
CONECT      C4     4 C5   C3   H5   H6
CONECT      C3     4 C4   C2   C10  H7
CONECT      C9     4 C5   C1   H8   H9
CONECT      C1     4 C9   C8   C2   H10
CONECT      C8     4 C1   C7   H11  H12
CONECT      C2     4 C3   C1   H13  H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C8   C6   C10  H17
CONECT      C10    4 C3   C7   H18  H19
CONECT      H1     1 N29
CONECT      H2     1 O30
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C1
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C10
CONECT      H19    1 C10
END   
HET    AXM             34
HETSYN     AXM Adamantane acetic acid hydroxamate
HETNAM     AXM N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]
HETNAM   2 AXM acetamide
FORMUL      AXM    C12 H19 N1 O2

RESIDUE   AXN     63
CONECT      CAA    4 CBC  H1   H2   H3
CONECT      CAB    4 CBC  H4   H5   H6
CONECT      CAC    4 NBE  H7   H8   H9
CONECT      CAD    4 NBF  H10  H11  H12
CONECT      CAI    3 CAK  CAU  H13
CONECT      CAJ    3 CAL  CAU  H14
CONECT      CAK    3 CAI  CAW  H15
CONECT      CAL    3 CAJ  CAW  H16
CONECT      CAM    3 CAV  CBA  H17
CONECT      CAN    3 CAX  CBB  H18
CONECT      CAO    4 CAP  CAQ  H19  H20
CONECT      CAP    4 CAO  CAR  H21  H22
CONECT      CAQ    4 CAO  NBD  H23  H24
CONECT      CAR    4 CAP  NBD  H25  H26
CONECT      CAS    4 CAU  CBC  H27  H28
CONECT      CAU    3 CAI  CAJ  CAS
CONECT      CAV    3 CAM  CAX  NAT
CONECT      CAW    3 CAK  CAL  SBG
CONECT      CAX    3 CAN  CAV  NBD
CONECT      CAY    3 CAZ  NBE  OAE
CONECT      CAZ    3 CAY  NBF  OAF
CONECT      CBA    3 CAM  CBB  NBE
CONECT      CBB    3 CAN  CBA  NBF
CONECT      CBC    4 CAA  CAB  CAS  H29
CONECT      NAT    3 CAV  SBG  H30
CONECT      NBD    3 CAQ  CAR  CAX
CONECT      NBE    3 CAC  CAY  CBA
CONECT      NBF    3 CAD  CAZ  CBB
CONECT      OAE    1 CAY
CONECT      OAF    1 CAZ
CONECT      OAG    1 SBG
CONECT      OAH    1 SBG
CONECT      SBG    4 CAW  NAT  OAG  OAH
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H29    1 CBC
CONECT      H30    1 NAT
END   
HET    AXN             63
HETNAM     AXN ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-
HETNAM   2 AXN 1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonam
HETNAM   3 AXN ide
FORMUL      AXN    C24 H30 N4 O4 S1

RESIDUE   AXO      9
CONECT      C1     3 C2   N    H1
CONECT      C2     4 C1   H3   H4   H5
CONECT      N      2 C1   O1
CONECT      O1     2 N    H7
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 O1
END   
HET    AXO              9
HETSYN     AXO Acetaldoxime
HETNAM     AXO (1E)-N-hydroxyethanimine
FORMUL      AXO    C2 H5 N1 O1

RESIDUE   AXP     41
CONECT      P1     4 C2   O1P  O2P  O3P
CONECT      C2     4 P1   C3   O6   H2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H113 H112
CONECT      N5     3 C5   C10  HN5
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HN5    1 N5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    AXP             41
HETSYN     AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPY
HETSYN   2 AXP RANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
HETNAM     AXP (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-
HETNAM   2 AXP glycero-D-galacto-octitol
FORMUL      AXP    C10 H20 N1 O9 P1

RESIDUE   AXQ    100
CONECT      S1     2 C2   C28
CONECT      C2     4 S1   C5   H21  H22
CONECT      C5     4 C2   N7   C55  H5
CONECT      N7     3 C5   C9   HN7
CONECT      C9     3 N7   C10  O54
CONECT      C10    4 C9   N12  C50  H10
CONECT      N12    3 C10  C14  H12
CONECT      C14    3 N12  C15  O49
CONECT      C15    4 C14  C17  N31  H15
CONECT      C17    4 C15  S20 H171 H172
CONECT      S20    2 C17  C21
CONECT      C21    4 S20  C24 H211 H212
CONECT      C24    3 C21  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    4 S1   C26 H281 H282
CONECT      N31    3 C15  C33  H31
CONECT      C33    3 N31  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  C36
CONECT      C36    4 O35  C37  C41  C45
CONECT      C37    4 C36 H371 H372 H373
CONECT      C41    4 C36 H411 H412 H413
CONECT      C45    4 C36 H451 H452 H453
CONECT      O49    1 C14
CONECT      C50    4 C10 H501 H502 H503
CONECT      O54    1 C9
CONECT      C55    4 C5   O57  C59  H55
CONECT      O57    2 C55  H57
CONECT      C59    4 C55  C62 H591 H592
CONECT      C62    4 C59  C64  C68  H62
CONECT      C64    4 C62 H641 H642 H643
CONECT      C68    3 C62  O69  N70
CONECT      O69    1 C68
CONECT      N70    3 C68  C72  H70
CONECT      C72    4 N70  C74  C84  H72
CONECT      C74    4 C72  C76  C80  H74
CONECT      C76    4 C74 H761 H762 H763
CONECT      C80    4 C74 H801 H802 H803
CONECT      C84    3 C72  O85  N86
CONECT      O85    1 C84
CONECT      N86    3 C84  C88  H86
CONECT      C88    4 N86  C91 H881 H882
CONECT      C91    4 C88  C94 H911 H912
CONECT      C94    4 C91  C97 H941 H942
CONECT      C97    4 C94 H971 H972 H973
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 N31
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H55    1 C55
CONECT      H57    1 O57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H62    1 C62
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      H70    1 N70
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
CONECT      H86    1 N86
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
END   
HET    AXQ            100
HETNAM     AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-M
HETNAM   2 AXQ ETHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-
HETNAM   3 AXQ DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-
HETNAM   4 AXQ CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      AXQ    C31 H55 N5 O7 S2

RESIDUE   AXR     23
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   C6
CONECT      C6     4 O1   H6   H6A  H6B
CONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    AXR             23
HETSYN     AXR 1-O-methyl-alpha-D-arabinofuranoside; methyl alpha-D-ar
HETSYN   2 AXR abinoside; methyl D-arabinoside; methyl arabinoside
HETNAM     AXR methyl alpha-D-arabinofuranoside
FORMUL      AXR    C6 H12 O5

RESIDUE   AXS     31
CONECT      N1     3 C7   C8   H1
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 N1   C6   H5   H6
CONECT      C8     4 N1   C9   H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C1     3 C6   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   F1
CONECT      C9     4 C8   C10  O1   H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C11  O1   H16  H17
CONECT      O1     2 C9   C12
CONECT      F1     1 C3
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
END   
HET    AXS             31
HETNAM     AXS 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]me
HETNAM   2 AXS thanamine
FORMUL      AXS    C12 H16 F1 N1 O1

RESIDUE   AXT     96
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HA
CONECT      O4     1 C4
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C24  C26  C38
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O24    1 C24
CONECT      O23    2 C23  HB
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HA     1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HB     1 O23
END   
HET    AXT             96
HETSYN     AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
HETNAM     AXT ASTAXANTHIN
FORMUL      AXT    C40 H52 O4

RESIDUE   AXU     45
CONECT      C10    3 N12  C09  N11
CONECT      N12    2 C10  N13
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C19  C23  H4
CONECT      C26    4 C25  H5   H6   H7
CONECT      C28    3 C02  C27  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    3 C28  C01  C03
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C03  C05  H13
CONECT      C05    3 C04  C27  O06
CONECT      C07    3 C08  C25  O06
CONECT      C08    3 C07  C09  N18
CONECT      C09    3 C10  C08  C16
CONECT      C14    3 C16  N13  O15
CONECT      C16    3 C09  C14  N17
CONECT      C19    3 C20  C24  N18
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 C26  C07  C27
CONECT      C27    3 C28  C05  C25
CONECT      N11    3 C10  H15  H16
CONECT      N13    3 N12  C14  H17
CONECT      N17    2 C16  N18
CONECT      N18    3 C08  C19  N17
CONECT      O06    2 C05  C07
CONECT      O15    1 C14
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C23
CONECT      H15    1 N11
CONECT      H16    1 N11
CONECT      H17    1 N13
END   
HET    AXU             45
HETNAM     AXU 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~
HETNAM   2 AXU {H}-pyrazolo[3,4-d]pyridazin-7-one
FORMUL      AXU    C21 H17 N5 O2

RESIDUE   AXV     18
CONECT      N1     3 C5   C7   H1
CONECT      N3     3 C7   C8   H2
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   N3   N2
CONECT      C8     2 N3   N4
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      N2     2 C4   C7
CONECT      N4     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
END   
HET    AXV             18
HETNAM     AXV 1~{H}-benzimidazol-2-ylcyanamide
FORMUL      AXV    C8 H6 N4

RESIDUE   AXW     53
CONECT      F22    1 C22
CONECT      C22    3 F22  C23  C21
CONECT      C23    3 C22  C24  H1
CONECT      C24    3 C23  C25  H2
CONECT      C25    3 C24  C26  H3
CONECT      C26    3 C25  C21  H4
CONECT      C21    3 C22  C26  C13
CONECT      C13    4 C21  N12  H5   H6
CONECT      N12    3 C13  C11  H7
CONECT      C11    4 N12  C10  H9   H10
CONECT      C10    4 C11  O09  H11  H12
CONECT      O09    2 C10  C4'
CONECT      C4'    4 O09  C5'  C3'  H13
CONECT      C5'    4 C4'  N1'  H14  H15
CONECT      N1'    3 C5'  C2'  H16
CONECT      C2'    4 N1'  C3'  H18  H19
CONECT      C3'    4 C4'  C2'  C08  H20
CONECT      C08    4 C3'  C06  H21  H22
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H23  H24
CONECT      C03    3 C02  C04  H25
CONECT      C05    3 C06  C04  H26
CONECT      C04    3 C03  C05  C07
CONECT      C07    4 C04  H27  H28  H29
CONECT      H1     1 C23
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N12
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 N1'
CONECT      H18    1 C2'
CONECT      H19    1 C2'
CONECT      H20    1 C3'
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 N02
CONECT      H24    1 N02
CONECT      H25    1 C03
CONECT      H26    1 C05
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C07
END   
HET    AXW             53
HETNAM     AXW 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolid
HETNAM   2 AXW in-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      AXW    C20 H27 F1 N4 O1

RESIDUE   AXX     34
CONECT      O5     1 C4
CONECT      C4     3 O5   C2   N6
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     4 C2   C1   H31  H32
CONECT      C1     4 C2   C3   H11  H12
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 N6   S11  C8
CONECT      S11    2 C7   C10
CONECT      C10    3 S11  C18  C9
CONECT      C18    4 C10  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C9  H151 H152
CONECT      C9     3 C10  C15  C8
CONECT      C8     3 C7   C9   C12
CONECT      C12    3 C8   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 H141 H142
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN6    1 N6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    AXX             34
HETNAM     AXX 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BEN
HETNAM   2 AXX ZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      AXX    C13 H16 N2 O2 S1

RESIDUE   AXY     52
CONECT      CAK    3 CAE  CAZ  H1
CONECT      CAE    3 CAK  CAC  H2
CONECT      CAC    3 CAE  CAF  H3
CONECT      CAF    3 CAC  CAL  H4
CONECT      CAL    3 CAF  CAZ  H5
CONECT      CAZ    3 CAK  CAL  CBB
CONECT      CBB    3 CAZ  CAR  CAQ
CONECT      CAR    3 CBB  CAJ  H6
CONECT      CAJ    3 CAR  CAX  H7
CONECT      CAQ    3 CBB  CAI  H8
CONECT      CAI    3 CAQ  CAX  H9
CONECT      CAX    3 CAJ  CAI  CAU
CONECT      CAU    4 CAX  CBD  H10  H11
CONECT      CBD    4 CAU  CAW  OAV  H12
CONECT      CAW    3 CBD  OAB  OAA
CONECT      OAB    1 CAW
CONECT      OAA    2 CAW  H13
CONECT      OAV    2 CBD  CAY
CONECT      CAY    3 OAV  CAP  CAO
CONECT      CAP    3 CAY  CAT  H14
CONECT      CAT    3 CAP  CBC  H15
CONECT      CAO    3 CAY  CAS  H16
CONECT      CAS    3 CAO  CBC  H17
CONECT      CBC    3 CAT  CAS  CBA
CONECT      CBA    3 CBC  CAM  CAN
CONECT      CAM    3 CBA  CAG  H18
CONECT      CAG    3 CAM  CAD  H19
CONECT      CAD    3 CAG  CAH  H20
CONECT      CAH    3 CAD  CAN  H21
CONECT      CAN    3 CBA  CAH  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAE
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAL
CONECT      H6     1 CAR
CONECT      H7     1 CAJ
CONECT      H8     1 CAQ
CONECT      H9     1 CAI
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CBD
CONECT      H13    1 OAA
CONECT      H14    1 CAP
CONECT      H15    1 CAT
CONECT      H16    1 CAO
CONECT      H17    1 CAS
CONECT      H18    1 CAM
CONECT      H19    1 CAG
CONECT      H20    1 CAD
CONECT      H21    1 CAH
CONECT      H22    1 CAN
END   
HET    AXY             52
HETNAM     AXY (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic ac
HETNAM   2 AXY id
FORMUL      AXY    C27 H22 O3

RESIDUE   AXZ     37
CONECT      O2S    2 S   H2S1
CONECT      S      4 O2S  O1S  C1   N
CONECT      O1S    2 S   H1S1
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C6     3 C1   C5   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C7     4 C4   H71  H72  C8
CONECT      N      3 S    CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   O9   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H1
CONECT      O9     2 CB   H91
CONECT     H2S1    1 O2S
CONECT     H1S1    1 O1S
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H31    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 OXT
CONECT      H91    1 O9
CONECT      C8     4 C7   N1   H2   H3
CONECT      N1     3 C8   H4   H5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 N1
END   
HET    AXZ             37
HETNAM     AXZ 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3
HETNAM   2 AXZ -hydroxypropanoic acid
FORMUL      AXZ    C11 H18 N2 O5 S1

RESIDUE   AY0     35
CONECT      C1     4 N    H15  H3   H13
CONECT      O2     1 C6
CONECT      O      1 C
CONECT      O4     1 P1
CONECT      O5     2 P1   H4
CONECT      O6     2 P1   H5
CONECT      C2     3 C4   C8   H6
CONECT      C3     3 C5   C8   H7
CONECT      C4     3 C2   C9   H8
CONECT      C5     3 C3   C9   H9
CONECT      N      3 C1   C6   H2
CONECT      O7     2 C8   P1
CONECT      C6     3 O2   N    C10
CONECT      C      3 O    C11  OXT
CONECT      C8     3 C2   C3   O7
CONECT      C9     3 C4   C5   C12
CONECT      C10    4 C6   C11  C12  H10
CONECT      C11    4 C    C10  C12  H11
CONECT      C12    4 C9   C10  C11  H12
CONECT      P1     4 O4   O5   O6   O7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H15    1 C1
CONECT      H3     1 C1
xxCONECT      H4     1 O5
xxCONECT      H5     1 O6
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C1
CONECT      H2     1 N
END   
HET    AY0             35
HETNAM     AY0 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)pheny
HETNAM   2 AY0 l]cyclopropanecarboxylic acid
FORMUL      AY0    C12 H14 N1 O7 P1

RESIDUE   AY1     76
CONECT      C1     3 N1   O1   H1
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H2
CONECT      C5     3 C6   C4   H3
CONECT      O5     1 C12
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   O2
CONECT      C8     3 C6   N2   O3
CONECT      C9     4 N2   C10  C17  H4
CONECT      O9     1 C24
CONECT      C11    4 C10  H5   H6   H7
CONECT      C12    3 O5   C13  O4
CONECT      C13    4 C12  C14  C18  H8
CONECT      C14    4 C13  C15  O8   H9
CONECT      C4     3 C3   C5   H10
CONECT      N1     3 C1   C2   H37
CONECT      N2     3 C8   C9   H11
CONECT      O1     1 C1
CONECT      O2     2 C7   H38
CONECT      O3     1 C8
CONECT      C10    4 C9   C11  O4   H12
CONECT      O4     2 C12  C10
CONECT      O6     2 C15  C17
CONECT      C15    4 C14  O6   C16  H13
CONECT      C16    4 C15  H14  H15  H16
CONECT      C17    3 C9   O6   O7
CONECT      C18    4 C13  C19  H17  H18
CONECT      C19    4 C18  C20  H19  H20
CONECT      C20    4 C19  C21  H21  H22
CONECT      O7     1 C17
CONECT      O8     2 C14  C24
CONECT      C21    4 C20  C22  H23  H24
CONECT      C22    4 C21  C23  H25  H26
CONECT      C23    4 C22  H27  H28  H29
CONECT      C24    3 O9   O8   C25
CONECT      C25    4 C24  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C4
CONECT      H11    1 N2
CONECT      H12    1 C10
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 N1
CONECT      H38    1 O2
END   
HET    AY1             76
HETNAM     AY1 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)car
HETNAM   2 AY1 bonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)
HETNAM   3 AY1 -1,5-dioxonan-7-yl] 2-methylpropanoate
FORMUL      AY1    C27 H38 N2 O9

RESIDUE   AY2     55
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAB    4 CAV  H4   H5   H6
CONECT      CAC    4 NBF  H7   H8   H9
CONECT      CAF    3 CAG  CAH  H10
CONECT      CAG    3 CAF  OAU  H11
CONECT      CAH    3 CAF  CBC  H12
CONECT      CAI    3 CAJ  CAY  H13
CONECT      CAJ    3 CAI  CBD  H14
CONECT      CAK    3 CAL  CBB  H15
CONECT      CAL    3 CAK  NBF  H16
CONECT      CAM    3 CAX  CAZ  H17
CONECT      CAN    3 CAX  CBA  H18
CONECT      CAO    3 CAZ  CBA  H19
CONECT      CAP    3 CAY  CBE  H20
CONECT      CAQ    4 CAA  OAT  H21  H22
CONECT      CAV    3 CAB  CAY  OAD
CONECT      CAW    3 CBC  NAS  OAE
CONECT      CAX    3 CAM  CAN  NAS
CONECT      CAY    3 CAI  CAP  CAV
CONECT      CAZ    3 CAM  CAO  CBB
CONECT      CBA    3 CAN  CAO  CBE
CONECT      CBB    3 CAK  CAZ  NAR
CONECT      CBC    3 CAH  CAW  OAU
CONECT      CBD    3 CAJ  CBE  OAT
CONECT      CBE    3 CAP  CBA  CBD
CONECT      NAR    2 CBB  NBF
CONECT      NAS    3 CAW  CAX  H23
CONECT      NBF    3 CAC  CAL  NAR
CONECT      OAD    1 CAV
CONECT      OAE    1 CAW
CONECT      OAT    2 CAQ  CBD
CONECT      OAU    2 CAG  CBC
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAQ
CONECT      H22    1 CAQ
CONECT      H23    1 NAS
END   
HET    AY2             55
HETNAM     AY2 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol
HETNAM   2 AY2 -3-yl)phenyl]furan-2-carboxamide
FORMUL      AY2    C25 H23 N3 O4

RESIDUE   AY3     31
CONECT      C15    3 C14  C9   H1
CONECT      C14    3 C15  C12  H2
CONECT      C13    3 C12  O2   O1
CONECT      C12    3 C14  C13  C11
CONECT      C11    3 C12  C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      O2     1 C13
CONECT      C9     3 C15  C10  C8
CONECT      O1     2 C13  H5
CONECT      C8     3 C9   C1   H6
CONECT      C1     3 C8   C    C2
CONECT      O      1 C
CONECT      C      3 C1   O    N
CONECT      C7     3 C2   C6   H7
CONECT      C2     3 C1   C7   C3
CONECT      N      3 C    C3   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C5   C3   H11
CONECT      C3     3 C2   N    C4
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 O1
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 N
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C4
END   
HET    AY3             31
HETNAM     AY3 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl
HETNAM   2 AY3 ]benzoic acid
FORMUL      AY3    C16 H11 N O3

RESIDUE   AY4     20
CONECT      N1     3 C2   N2   H1
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   F2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   F1
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 N1   C1   H5
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   C1   N2
CONECT      C9     3 C4   C8   O1
CONECT      O1     2 C9   H6
CONECT      F1     1 C8
CONECT      F2     1 C6
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 O1
END   
HET    AY4             20
HETNAM     AY4 2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
FORMUL      AY4    C9 H6 F2 N2 O1

RESIDUE   AY5     45
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C13  H2
CONECT      C3     3 C12  C6   H3
CONECT      C7     3 C14  C4   H4
CONECT      C8     3 C9   C16  H5
CONECT      C9     3 C8   C17  H6
CONECT      C10    3 C13  C15  H7
CONECT      C11    3 C16  C18  H8
CONECT      C12    3 C3   C13  C4
CONECT      C13    3 C2   C10  C12
CONECT      C14    3 C7   C20  C6
CONECT      C15    3 C10  C19  C5
CONECT      C16    3 C8   C11  C19
CONECT      C19    4 C15  C16  O22  H9
CONECT      C20    4 C14  O23  P26  H10
CONECT      C4     3 C7   C12  H11
CONECT      C5     3 C1   C15  H12
CONECT      C6     3 C3   C14  H13
CONECT      C17    3 C9   C18  CL1
CONECT      C18    3 C11  C17  CL2
CONECT      O21    1 P26
CONECT      O22    2 C19  H14
CONECT      O23    2 C20  H15
CONECT      O24    2 P26  H16
CONECT      O25    2 P26  H17
CONECT      P26    4 C20  O21  O24  O25
CONECT      CL1    1 C17
CONECT      CL2    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 O22
CONECT      H15    1 O23
xxCONECT      H16    1 O24
xxCONECT      H17    1 O25
END   
HET    AY5             45
HETNAM     AY5 [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-met
HETNAM   2 AY5 hyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
FORMUL      AY5    C20 H17 Cl2 O5 P1

RESIDUE   AY6     51
CONECT      N      3 C10  C2   N1
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C4
CONECT      C1     3 C    C2   C3
CONECT      C10    3 N    C11  C15
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C10  C14  H6
CONECT      C16    3 C17  C2   C21
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  CL2
CONECT      C2     3 N    C1   C16
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  H10
CONECT      C3     3 C1   C4   N1
CONECT      C4     3 O    C3   N2
CONECT      C5     4 C6   N3   H11  H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      C9     4 C8   N3   H19  H20
CONECT      N1     2 N    C3
CONECT      N2     3 C4   N3   H21
CONECT      N3     3 C5   C9   N2
CONECT      CL     1 C13
CONECT      CL1    1 C11
CONECT      CL2    1 C19
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 N2
END   
HET    AY6             51
HETSYN     AY6 Rimonabant
HETNAM     AY6 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(p
HETNAM   2 AY6 iperidin-1-yl)-1H-pyrazole-3-carboxamide
FORMUL      AY6    C22 H21 Cl3 N4 O1

RESIDUE   AY7     49
CONECT      C1     3 C11  N2   N7
CONECT      C3     4 N2   C4   H1   H2
CONECT      C11    3 C1   C12  C10
CONECT      C12    3 C11  C27  N24
CONECT      C13    3 C9   N14  O15
CONECT      C16    3 C17  C21  N14
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C16  C20  H6
CONECT      C26    3 C27  N25  H7
CONECT      C27    3 C12  C26  H8
CONECT      C28    4 O22  F29  F30  CL
CONECT      N2     3 C1   C3   C6
CONECT      C4     4 C3   C5   O23  H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 N2   C5   H12  H13
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   H14
CONECT      C9     3 C13  C8   C10
CONECT      C10    3 C11  C9   H15
CONECT      N14    3 C13  C16  H16
CONECT      O15    1 C13
CONECT      O22    2 C19  C28
CONECT      O23    2 C4   H17
CONECT      N24    3 C12  N25  H18
CONECT      N25    2 C26  N24
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      CL     1 C28
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C27
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 N14
CONECT      H17    1 O23
CONECT      H18    1 N24
END   
HET    AY7             49
HETNAM     AY7 asciminib
FORMUL      AY7    C20 H18 Cl1 F2 N5 O3

RESIDUE   AY8     47
CONECT      C1     3 C2   C3   C14
CONECT      C2     3 C1   C6   H1
CONECT      C3     3 C1   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C2   C5   H4
CONECT      C7     4 C4   P8   F12  F13
CONECT      C14    3 C1   C17  C18
CONECT      C15    3 C16  C19  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C14  C16  H7
CONECT      C18    3 C14  C19  O20
CONECT      C19    3 C15  C18  C21
CONECT      C21    4 C19  C22  C26  H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C25    4 C24  C26  H15  H16
CONECT      C26    4 C21  C25  H17  H18
CONECT      P8     4 C7   O9   O10  O11
CONECT      O9     1 P8
CONECT      O10    2 P8   H19
CONECT      O11    2 P8   H20
CONECT      F12    1 C7
CONECT      F13    1 C7
CONECT      O20    2 C18  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
xxCONECT      H19    1 O10
xxCONECT      H20    1 O11
CONECT      H21    1 O20
END   
HET    AY8             47
HETNAM     AY8 [[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoran
HETNAM   2 AY8 yl)methyl]phosphonic acid
FORMUL      AY8    C19 H21 F2 O4 P1

RESIDUE   AY9     18
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AY9             18
HETNAM     AY9 Ascopyrone M
FORMUL      AY9    C6 H8 O4

RESIDUE   AYA     18
CONECT      N      3 CA   CT   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CT     3 N    OT   CM
CONECT      OT     1 CT
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    AYA             18
HETNAM     AYA N-ACETYLALANINE
FORMUL      AYA    C5 H9 N1 O3

RESIDUE   AYB     70
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAJ    4 CAA  CAO  HAJ HAJA
CONECT      CAO    4 CAJ  OAW  HAO HAOA
CONECT      OAW    2 CAO  CBA
CONECT      CBA    3 OAW  OAD  NAV
CONECT      OAD    1 CBA
CONECT      NAV    3 CBA  CAP HNAV
CONECT      CAP    4 NAV  CAM  HAP HAPA
CONECT      CAM    4 CAP  CAN  HAM HAMA
CONECT      CAN    4 CAM  CB   HAN HANA
CONECT      CB     4 CAN  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    OAY
CONECT      O      1 C
CONECT      OAY    2 C    PBL
CONECT      PBL    4 OAY  OAI  OAF  O5'
CONECT      OAI    1 PBL
CONECT      OAF    2 PBL HOAF
CONECT      O5'    2 PBL  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAV    1 NAV
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HOAF    1 OAF
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    AYB             70
HETSYN     AYB NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE
HETNAM     AYB 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexa
HETNAM   2 AYB noyl}oxy)(hydroxy)phosphoryl]adenosine
FORMUL      AYB    C20 H32 N7 O10 P1

RESIDUE   AYC     26
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  CAB  NAP
CONECT      CAB    4 CAQ HAB1 HAB2 HAB3
CONECT      NAP    3 CAQ  CAR  HAP
CONECT      CAR    4 NAP  CAA  CAU  HAR
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAU    3 CAR  CAM  OXT
CONECT      CAM    4 CAU  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAS HAL1 HAL2
CONECT      CAS    3 CAL  OAG  OAE
CONECT      OAG    2 CAS  HAG
CONECT      OAE    1 CAS
CONECT      OXT    1 CAU
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAP    1 NAP
CONECT      HAR    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 OAG
END   
HET    AYC             26
HETSYN     AYC (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID
HETNAM     AYC ALAREMYCIN 2
FORMUL      AYC    C8 H13 N1 O4

RESIDUE   AYD     44
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C4   HN3
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    AYD             44
HETNAM     AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PEN
HETNAM   2 AYD T-3-ENYL DIPHOSPHATE
FORMUL      AYD    C11 H20 N4 O7 P2

RESIDUE   AYE     11
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   H3   H3A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    AYE             11
HETSYN     AYE ALLYLAMINE
HETNAM     AYE prop-2-en-1-amine
FORMUL      AYE    C3 H7 N1

RESIDUE   AYG     36
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C1     3 CA1  N2   N3
CONECT      N1     3 CA1 HN11  H2
CONECT      C2     3 CA2  O2   N3
CONECT      N2     2 CA2  C1
CONECT      O2     1 C2
CONECT      C3     3 CA3  O3   OXT
CONECT      N3     3 CA3  C1   C2
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HA1    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HN11    1 N1
CONECT      H2     1 N1
CONECT      HXT    1 OXT
END   
HET    AYG             36
HETSYN     AYG PEPTIDE DERIVED CHROMOPHORE
HETNAM     AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-
HETNAM   2 AYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      AYG    C14 H15 N3 O4

RESIDUE   AYH     83
CONECT      N1     3 C3   C49  HN1
CONECT      C3     4 N1   C5   C35  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   C12  H9   H9A
CONECT      C12    4 C9   C14  C18  H12
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C18    3 C12  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C22 HN20
CONECT      C22    4 N20  C25  H22 H22A
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C28    4 C25  C31  H28 H28A
CONECT      C31    4 C28  H31 H31A H31B
CONECT      C35    4 C3   C38  H35 H35A
CONECT      C38    3 C35  C39  C47
CONECT      C39    3 C38  C41  H39
CONECT      C41    3 C39  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C47  H45
CONECT      C47    3 C38  C45  H47
CONECT      C49    3 N1   O50  C51
CONECT      O50    1 C49
CONECT      C51    4 C49  C53  C64  H51
CONECT      C53    4 C51  C56  H53 H53A
CONECT      C56    4 C53  C58  C67  H56
CONECT      C58    4 C56  C61  H58 H58A
CONECT      C61    4 C58  C64  H61 H61A
CONECT      C64    4 C51  C61  H64 H64A
CONECT      C67    4 C56  N68  C76  C80
CONECT      N68    3 C67  C70 HN68
CONECT      C70    3 N68  O71  C72
CONECT      O71    1 C70
CONECT      C72    4 C70  H72 H72A H72B
CONECT      C76    4 C67  H76 H76A H76B
CONECT      C80    4 C67  H80 H80A H80B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HN68    1 N68
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT     H76B    1 C76
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
END   
HET    AYH             83
HETSYN     AYH (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecar
HETSYN   2 AYH boxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hy
HETSYN   3 AYH droxy-pentyl)-amide
HETNAM     AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)
HETNAM   2 AYH -1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl
HETNAM   3 AYH ]cyclohexanecarboxamide
FORMUL      AYH    C29 H47 N3 O4

RESIDUE   AYI     69
CONECT      CAB    4 NAT  HAB HABA  H31
CONECT      OAH    1 CAZ
CONECT      OAJ    1 CBB
CONECT      OAK    1 PBK
CONECT      OAL    2 PBK HOAL
CONECT      OAM    2 PBK HOAM
CONECT      CAN    3 CAP  CBC  HAN
CONECT      CAO    3 CAQ  CBC  HAO
CONECT      CAP    3 CAN  CBD  HAP
CONECT      CAQ    3 CAO  CBD  HAQ
CONECT      NAT    3 CAB  CAZ  H32
CONECT      OAW    2 CBC  PBK
CONECT      CAZ    3 OAH  NAT  CBH
CONECT      CBB    3 OAJ  CBI  NAV
CONECT      CBC    3 CAN  CAO  OAW
CONECT      CBD    3 CAP  CAQ  CBJ
CONECT      CBH    4 CAZ  CBI  CBJ  HBH
CONECT      CBI    4 CBB  CBH  CBJ  HBI
CONECT      CBJ    4 CBD  CBH  CBI  HBJ
CONECT      PBK    4 OAK  OAL  OAM  OAW
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      OAI    1 CBA
CONECT      CAR    4 CAA  CBE  HAR HARA
CONECT      CAC    4 CBE  HAC HACA HACB
CONECT      NAV    3 CBB  CBG HNAV
CONECT      CBA    3 OAI  CBG  N
CONECT      CBE    4 CAR  CAC  CBG  HBE
CONECT      CBG    4 NAV  CBA  CBE  HBG
CONECT      C      3 O    CA   NAE
CONECT      N      3 CBA  CA   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  ND2
CONECT      NAE    3 C   HNAE HNAA
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HND2 HNDA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
xxCONECT     HOAL    1 OAL
xxCONECT     HOAM    1 OAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      H31    1 CAB
CONECT      H32    1 NAT
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAV    1 NAV
CONECT      HBE    1 CBE
CONECT      HBG    1 CBG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT     HND2    1 ND2
CONECT     HNDA    1 ND2
END   
HET    AYI             69
HETNAM     AYI (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dic
HETNAM   2 AYI arbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-m
HETNAM   3 AYI ethylcarbamoylcyclopropyl}phenyl) ester
FORMUL      AYI    C22 H32 N5 O9 P1

RESIDUE   AYJ     33
CONECT      N1     3 C4   S1   C2
CONECT      C4     4 N1   C5   C9   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C1     4 S1   H10  H11  H12
CONECT      S1     4 N1   C1   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     4 N1   C3   H13  H14
CONECT      C3     3 C2   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   H15  H16
CONECT      C9     4 C4   C8   H17  H18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 N2
CONECT      H16    1 N2
CONECT      H17    1 C9
CONECT      H18    1 C9
END   
HET    AYJ             33
HETNAM     AYJ 2-[cyclohexyl(methylsulfonyl)amino]ethanamide
FORMUL      AYJ    C9 H18 N2 O3 S1

RESIDUE   AYK     71
CONECT      C4     3 C5   C7   C3
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C1   O9   H3
CONECT      C7     3 C4   C10  H4
CONECT      C8     3 C3   H5   H6
CONECT      C10    3 C7   C11  H7
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  C13  C19  H8
CONECT      C13    4 C12  C14  C17  C30
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C1     4 C6   C2   H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     3 C4   C8   C2
CONECT      O9     2 C6   H17
CONECT      C16    4 C11  C15  H18  H19
CONECT      C17    4 C13  C18  C20  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C12  C18  H23  H24
CONECT      C20    4 C17  C21  C22  O24
CONECT      C21    4 C20  C23  H25  H26
CONECT      C22    4 C20  H27  H28  H29
CONECT      C23    3 C21  N25  O31
CONECT      O24    2 C20  H30
CONECT      N25    3 C23  C26  H31
CONECT      C26    4 N25  C27  C28  H32
CONECT      C27    4 C26  H33  H34  H35
CONECT      C28    4 C26  H36  H37  H38
CONECT      C30    4 C13  H39  H40  H41
CONECT      O31    1 C23
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 O9
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 O24
CONECT      H31    1 N25
CONECT      H32    1 C26
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C30
CONECT      H40    1 C30
CONECT      H41    1 C30
END   
HET    AYK             71
HETNAM     AYK (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-meth
HETNAM   2 AYK yl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclo
HETNAM   3 AYK hexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-
HETNAM   4 AYK inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide
FORMUL      AYK    C26 H41 N1 O3

RESIDUE   AYL     57
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P    CAR
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      CAC    3 CAD  CAS  OBF
CONECT      CAD    3 CAC  CAJ  HAD
CONECT      CAH    3 CAK  CAS  HAH
CONECT      CAJ    3 CAD  CAK  HAJ
CONECT      CAK    3 CAH  CAJ  CAP
CONECT      CAP    4 CAK  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 O2P  CAQ  HAR HARA
CONECT      CAS    3 CAC  CAH  HAS
CONECT      OBF    2 CAC HOBF
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HOBF    1 OBF
END   
HET    AYL             57
HETNAM     AYL 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl
HETNAM   2 AYL }adenosine
FORMUL      AYL    C19 H24 N5 O8 P1

RESIDUE   AYM     44
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C05  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12  C15 H141 H142
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  C24
CONECT      N19    3 C15  C18  C20
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    AYM             44
HETNAM     AYM 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-
HETNAM   2 AYM 2-YL)METHYL]ACRYLAMIDE
FORMUL      AYM    C19 H20 N4 O1

RESIDUE   AYN     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   C4
CONECT      C8     3 C9   C10  N7
CONECT      C9     3 C3   C8   H3
CONECT      C10    3 C8   O11  N12
CONECT      C13    3 C14  N7   C18
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H5
CONECT      C19    4 C15  F20  F21  F22
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      N7     3 C8   C13  C4
CONECT      O11    1 C10
CONECT      N12    3 C10  H8   H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C13  C17  H11
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N12
CONECT      H9     1 N12
CONECT      H10    1 C17
CONECT      H11    1 C18
END   
HET    AYN             33
HETNAM     AYN 1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
FORMUL      AYN    C16 H11 F3 N2 O1

RESIDUE   AYO     65
CONECT      C1     3 C4   N2   O3
CONECT      C4     4 C1   C5   H1   H2
CONECT      C5     4 C4   C6   C8   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      N2     3 C1   C19  H6
CONECT      C7     4 C6   C17  H7   H8
CONECT      C8     3 C5   C12  N9
CONECT      C11    3 C12  O10  C16
CONECT      C12    3 C8   C11  C13
CONECT      C13    4 C12  C14  C15  H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C13  C14  H12  H13
CONECT      O27    2 C17  H14
CONECT      C17    3 C7   O27  O18
CONECT      O18    1 C17
CONECT      O3     1 C1
CONECT      C19    3 N2   C24  C20
CONECT      C24    3 C19  CL1  C23
CONECT      CL1    1 C24
CONECT      C23    3 C24  C22  H15
CONECT      C22    3 C23  CL2  C21
CONECT      CL2    1 C22
CONECT      C21    3 C22  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      O10    2 C11  N9
CONECT      N9     2 C8   O10
CONECT      C16    3 C11  N31  C28
CONECT      N31    2 C16  O30
CONECT      O30    2 N31  C29
CONECT      C29    3 O30  C28  C32
CONECT      C28    3 C16  C29  H18
CONECT      C32    4 C29  C33  H19  H20
CONECT      C33    4 C32  C36  C35  C34
CONECT      C36    4 C33  H21  H22  H23
CONECT      C35    4 C33  H24  H25  H26
CONECT      C34    4 C33  H27  H28  H29
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N2
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O27
CONECT      H15    1 C23
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C28
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C35
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C34
END   
HET    AYO             65
HETNAM     AYO (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1
HETNAM   2 AYO ,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohe
HETNAM   3 AYO xanoic acid
FORMUL      AYO    C26 H29 Cl2 N3 O5

RESIDUE   AYQ     67
CONECT      CAA    4 NAU  HAA HAAA  H28
CONECT      OAI    1 CBC
CONECT      OAJ    1 CBD
CONECT      OAM    1 PBL
CONECT      OAK    2 PBL HOAK
CONECT      OAL    2 PBL HOAL
CONECT      CAN    3 CAP  CBE  HAN
CONECT      CAO    3 CAQ  CBE  HAO
CONECT      CAP    3 CAN  CBF  HAP
CONECT      CAQ    3 CAO  CBF  HAQ
CONECT      NAU    3 CAA  CBC  H29
CONECT      OAX    2 CBE  PBL
CONECT      CBC    3 OAI  NAU  CBI
CONECT      CBD    3 OAJ  CBJ  N
CONECT      CBE    3 CAN  CAO  OAX
CONECT      CBF    3 CAP  CAQ  CBK
CONECT      CBI    4 CBC  CBJ  CBK  HBI
CONECT      CBJ    4 CBD  CBI  CBK  HBJ
CONECT      CBK    4 CBF  CBI  CBJ  HBK
CONECT      PBL    4 OAM  OAK  OAL  OAX
CONECT      N      3 CBD  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAV
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HNE2 HNEA
CONECT      NAV    3 C    CBH HNAV
CONECT      CBH    4 NAV  CBA  CAT  HBH
CONECT      CBA    3 CBH  OAG  NAD
CONECT      OAG    1 CBA
CONECT      CAT    4 CBH  CAZ  HAT HATA
CONECT      CAZ    3 CAT  OAF  NAC
CONECT      OAF    1 CAZ
CONECT      NAC    3 CAZ HNAC HNAA
CONECT      NAD    3 CBA HNAD HNAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
xxCONECT     HOAK    1 OAK
xxCONECT     HOAL    1 OAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      H28    1 CAA
CONECT      H29    1 NAU
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNE2    1 NE2
CONECT     HNEA    1 NE2
CONECT     HNAV    1 NAV
CONECT      HBH    1 CBH
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
END   
HET    AYQ             67
HETNAM     AYQ N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonoox
HETNAM   2 AYQ y)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartami
HETNAM   3 AYQ de
FORMUL      AYQ    C21 H29 N6 O10 P1

RESIDUE   AYR     40
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   O10
CONECT      C7     3 C2   C6   H4
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   O10  H5   H19
CONECT      O10    2 C6   C9
CONECT      C11    3 C1   C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C21
CONECT      C17    4 N16  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C19  C21  H15  H16
CONECT      C21    4 N16  C20  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C9
END   
HET    AYR             40
HETNAM     AYR (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)p
HETNAM   2 AYR enta-2,4-dien-1-one
FORMUL      AYR    C17 H19 N1 O3

RESIDUE   AYS     28
CONECT      N1     3 C7   H1   H2
CONECT      C4     3 C5   C3   N2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   C5   O1
CONECT      C8     3 C13  N2   C9
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 C8   C12  H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      O1     1 C7
CONECT      N2     3 C4   C8   H9
CONECT      C9     3 C8   C10  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C13  C11  H11
CONECT      CL1    1 C11
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C12
END   
HET    AYS             28
HETNAM     AYS 2-[(4-chlorophenyl)amino]benzamide
FORMUL      AYS    C13 H11 Cl1 N2 O1

RESIDUE   AYT     73
CONECT      C4     3 C5   C7   C3
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C1   O9   H3
CONECT      C7     3 C4   C10  H4
CONECT      C8     3 C3   H5   H6
CONECT      C10    3 C7   C11  H7
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  C13  C19  H8
CONECT      C13    4 C12  C14  C17  C29
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C1     4 C6   C2   H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     3 C4   C8   C2
CONECT      O9     2 C6   H17
CONECT      C16    4 C11  C15  H18  H19
CONECT      C17    4 C13  C18  C20  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C12  C18  H23  H24
CONECT      C20    4 C17  C21  C22  O24
CONECT      C21    4 C20  C23  H25  H26
CONECT      C22    4 C20  H27  H28  H29
CONECT      C23    4 C21  C25  H30  H31
CONECT      O24    2 C20  H32
CONECT      C25    4 C23  C26  H33  H34
CONECT      C26    4 C25  C27  C28  H35
CONECT      C27    4 C26  H36  H37  H38
CONECT      C28    4 C26  H39  H40  H41
CONECT      C29    4 C13  H42  H43  H44
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 O9
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 O24
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C28
CONECT      H42    1 C29
CONECT      H43    1 C29
CONECT      H44    1 C29
END   
HET    AYT             73
HETNAM     AYT (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})
HETNAM   2 AYT -7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-y
HETNAM   3 AYT l]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethy
HETNAM   4 AYT lidene]-4-methylidene-cyclohexan-1-ol
FORMUL      AYT    C27 H44 O2

RESIDUE   AYU     67
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H3
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  N10
CONECT      C07    3 C02  C06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  H4
CONECT      N10    3 C06  C09  C11
CONECT      C11    4 N10  O12  C39  H5
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C37  H6
CONECT      C14    4 C13  O15  H7   H8
CONECT      O15    2 C14  P16
CONECT      P16    4 O15  O17  O18  O19
CONECT      O17    1 P16
CONECT      O18    2 P16  H9
CONECT      O19    2 P16  P20
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    2 P20  H10
CONECT      O22    1 P20
CONECT      O23    2 P20  C24
CONECT      C24    4 O23  O25  C35  H11
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  C31  H12
CONECT      C27    4 C26  O28  C29  H13
CONECT      O28    2 C27  H14
CONECT      C29    4 C27  O30  H15  H16
CONECT      O30    2 C29  H17
CONECT      C31    4 C26  O32  C33  H18
CONECT      O32    2 C31  H19
CONECT      C33    4 C31  O34  C35  H20
CONECT      O34    2 C33  H21
CONECT      C35    4 C24  C33  O36  H22
CONECT      O36    2 C35  H23
CONECT      C37    4 C13  O38  C39  H24
CONECT      O38    2 C37  H25
CONECT      C39    4 C11  C37  O40  H26
CONECT      O40    2 C39  H27
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C04
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
xxCONECT      H9     1 O18
xxCONECT      H10    1 O21
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 O28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 O30
CONECT      H18    1 C31
CONECT      H19    1 O32
CONECT      H20    1 C33
CONECT      H21    1 O34
CONECT      H22    1 C35
CONECT      H23    1 O36
CONECT      H24    1 C37
CONECT      H25    1 O38
CONECT      H26    1 C39
CONECT      H27    1 O40
END   
HET    AYU             67
HETNAM     AYU [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 AYU oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,
HETNAM   3 AYU 6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl
HETNAM   4 AYU )oxan-2-yl] hydrogen phosphate
FORMUL      AYU    C17 H27 N5 O16 P2

RESIDUE   AYV     32
CONECT      N1     3 C5   C2   H1
CONECT      C4     4 C2   O2   H2   H3
CONECT      C5     3 N1   O3   N2
CONECT      C6     3 C7   N2   C11
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C9   C11  H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 N1   C4   C1   C3
CONECT      C3     4 C2   O1   H10  H11
CONECT      O1     2 C3   H12
CONECT      O2     2 C4   H13
CONECT      O3     1 C5
CONECT      N2     3 C5   C6   H14
CONECT      C9     3 C8   C10  H15
CONECT      C11    3 C6   C10  H16
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 O1
CONECT      H13    1 O2
CONECT      H14    1 N2
CONECT      H15    1 C9
CONECT      H16    1 C11
END   
HET    AYV             32
HETNAM     AYV 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
FORMUL      AYV    C11 H16 N2 O3

RESIDUE   AYW     20
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAD    3 CAI  CAJ  H4
CONECT      CAE    3 CAI  CAK  H5
CONECT      CAF    4 CAH  OAG  H6   H7
CONECT      CAH    3 CAF  CAL  OAB
CONECT      CAI    3 CAD  CAE  OAC
CONECT      CAJ    3 CAA  CAD  CAL
CONECT      CAK    3 CAE  CAL  OAG
CONECT      CAL    3 CAH  CAJ  CAK
CONECT      OAB    1 CAH
CONECT      OAC    2 CAI  H8
CONECT      OAG    2 CAF  CAK
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 OAC
END   
HET    AYW             20
HETNAM     AYW 4-methyl-6-oxidanyl-1-benzofuran-3-one
FORMUL      AYW    C9 H8 O3

RESIDUE   AYX     35
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14 H113
CONECT      C14    3 C13  C15 H114
CONECT      C15    3 C10  C14 H115
CONECT      N16    3 C12  O16  O17
CONECT      O16    1 N16
CONECT      O17    1 N16
CONECT     H111    1 C11
CONECT      HN1    1 N1
CONECT     H113    1 C13
CONECT     H114    1 C14
CONECT     H115    1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN1A    1 N1
END   
HET    AYX             35
HETNAM     AYX 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
FORMUL      AYX    C13 H12 N4 O5 S1

RESIDUE   AYZ     43
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O14
CONECT      C8     3 C9   C10  N7
CONECT      C9     3 C8   C5   H3
CONECT      C10    3 C8   N11  O12
CONECT      C13    3 C19  N7   C23
CONECT      C15    4 O14  F16  F17  F18
CONECT      C19    3 C13  C20  H4
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C24  C23
CONECT      C24    4 C22  C25  H7   H8
CONECT      O28    1 C26
CONECT      C4     3 C3   C6   H9
CONECT      C5     3 C1   C9   C6
CONECT      C6     3 C4   C5   N7
CONECT      N7     3 C8   C13  C6
CONECT      N11    3 C10  H10  H11
CONECT      O12    1 C10
CONECT      O14    2 C3   C15
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C23    3 C13  C22  H12
CONECT      C25    4 C24  C26  H13  H14
CONECT      C26    3 O28  C25  O27
CONECT      O27    2 C26  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C9
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C4
CONECT      H10    1 N11
CONECT      H11    1 N11
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 O27
END   
HET    AYZ             43
HETNAM     AYZ 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]
HETNAM   2 AYZ phenyl]propanoic acid
FORMUL      AYZ    C19 H15 F3 N2 O4

RESIDUE   AZ0     90
CONECT      C11    3 O11  O2   N
CONECT      O11    1 C11
CONECT      O2     2 C11  C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   NAL
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      OAE    1 CAD
CONECT      CAD    3 OAE  OAC  CAF
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CAA  HAB HABA
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAF    4 CAD  OAJ  CAG  HAF
CONECT      OAJ    2 CAF HOAJ
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    3 CAG  OAI  NAK
CONECT      OAI    1 CAH
CONECT      NAK    3 CAH  NAL  CAN
CONECT      NAL    3 C1   NAK HNAA
CONECT      CAN    4 NAK  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  CAM  HAO
CONECT      CAP    4 CAO  HAP HAPA HAPB
CONECT      CAM    4 CAO  HAM HAMA HAMB
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HOAJ    1 OAJ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAA    1 NAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
END   
HET    AZ0             90
HETNAM     AZ0 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl
HETNAM   2 AZ0 )-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazape
HETNAM   3 AZ0 ntadecan-15-oate
FORMUL      AZ0    C30 H48 N4 O8

RESIDUE   AZ1     29
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    AZ1             29
HETNAM     AZ1 AZELAIC ACID
FORMUL      AZ1    C9 H16 O4

RESIDUE   AZ2     52
CONECT      C1     3 C2   C19  C26
CONECT      C2     4 C1   C5   H21  H22
CONECT      C5     4 C2   O7   C15  H51
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C11  H81  H82
CONECT      C11    4 C8  H111 H112 H113
CONECT      C15    3 C5   O16  O18
CONECT      O16    2 C15 H161
CONECT      O18    1 C15
CONECT      C19    3 C1   C21 H191
CONECT      C21    3 C19  C23 H211
CONECT      C23    3 C21  C24  O28
CONECT      C24    3 C23  C26 H241
CONECT      C26    3 C1   C24 H261
CONECT      O28    2 C23  C29
CONECT      C29    4 O28  C32 H291 H292
CONECT      C32    4 C29  C35 H321 H322
CONECT      C35    3 C32  C36  C43
CONECT      C36    3 C35  C38 H361
CONECT      C38    3 C36  C40 H381
CONECT      C40    3 C38  C41  O45
CONECT      C41    3 C40  C43 H411
CONECT      C43    3 C35  C41 H431
CONECT      O45    2 C40  S46
CONECT      S46    4 O45  C47  O51  O52
CONECT      C47    4 S46 H471 H472 H473
CONECT      O51    1 S46
CONECT      O52    1 S46
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 O16
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H431    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    AZ2             52
HETSYN     AZ2 AZ 242
HETNAM     AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ET
HETNAM   2 AZ2 HOXY)PHENYL]PROPANOIC ACID
FORMUL      AZ2    C20 H24 O7 S1

RESIDUE   AZ3     55
CONECT      N2     3 C7   H1   H2
CONECT      C7     3 N2   N1   C3
CONECT      N1     2 C7   H3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   C6   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C1   C5   O1
CONECT      O1     2 C6   C8
CONECT      C8     4 O1   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C14  H18  H19
CONECT      C14    4 C13  O2   H20  H21
CONECT      O2     2 C14  C15
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C16  C18  H23
CONECT      C20    3 C15  C19  H24
CONECT      C19    3 C20  C18  H25
CONECT      C18    3 C17  C19  C21
CONECT      C21    3 C18  N3   N4
CONECT      N3     2 C21  H26
CONECT      N4     3 C21  H27  H28
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 N3
CONECT      H27    1 N4
CONECT      H28    1 N4
END   
HET    AZ3             55
HETNAM     AZ3 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
FORMUL      AZ3    C21 H28 N4 O2

RESIDUE   AZ4     59
CONECT      C1     3 N1   O2   H1
CONECT      C2     4 C3   C9   N1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      O4     1 S1
CONECT      O5     2 C16  C17
CONECT      N6     2 C14  C15
CONECT      C7     3 C8   C6   F1
CONECT      C8     3 C7   N3   H5
CONECT      C9     4 C2   S1   H6   H7
CONECT      C10    4 C11  N4   H8   H9
CONECT      C11    4 C10  N5   H10  H11
CONECT      C12    4 C13  N5   H12  H13
CONECT      C13    4 C12  N4   H14  H15
CONECT      C14    3 N6   N5   N7
CONECT      C15    3 N6   C16  H16
CONECT      C16    3 O5   C15  C19
CONECT      C19    3 C16  N7   H17
CONECT      O1     2 N1   H18
CONECT      N1     3 C1   C2   O1
CONECT      O2     1 C1
CONECT      C4     4 C3   C5   H19  H20
CONECT      C5     3 C4   N2   N3
CONECT      N2     2 C5   C6
CONECT      C6     3 C7   N2   H21
CONECT      F1     1 C7
CONECT      N3     2 C8   C5
CONECT      S1     4 O4   C9   O3   N4
CONECT      O3     1 S1
CONECT      N4     3 C10  C13  S1
CONECT      N5     3 C11  C12  C14
CONECT      C17    4 O5   C18  H22  H23
CONECT      C18    4 C17  F2   F3   F4
CONECT      F2     1 C18
CONECT      F3     1 C18
CONECT      F4     1 C18
CONECT      N7     2 C14  C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C19
CONECT      H18    1 O1
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C6
CONECT      H22    1 C17
CONECT      H23    1 C17
END   
HET    AZ4             59
HETNAM     AZ4 N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trif
HETNAM   2 AZ4 luoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)buta
HETNAM   3 AZ4 n-2-yl]-N-hydroxyformamide
FORMUL      AZ4    C19 H23 F4 N7 O5 S1

RESIDUE   AZ5     38
CONECT      C3     3 C2   C4   H3
CONECT      C19    3 C20  N18  H19
CONECT      C21    3 C20  N22  H21
CONECT      C10    3 C9   N11  H10
CONECT      C20    3 C19  C21  F23
CONECT      C9     3 C10  C8   CL2
CONECT      C2     3 C3   C1   N6
CONECT      C4     3 C3   N5   N7
CONECT      C8     3 C9   N13  N7
CONECT      C17    3 C15  N18  N22
CONECT      C12    3 N11  N13  N14
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C17  C16  N14  H15
CONECT      N18    2 C19  C17
CONECT      N22    2 C21  C17
CONECT      N11    2 C10  C12
CONECT      N13    2 C8   C12
CONECT      N5     3 C4   N6   H5
CONECT      N6     2 C2   N5
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C12  C15  H14
CONECT      F23    1 C20
CONECT      CL2    1 C9
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H5     1 N5
CONECT      H7     1 N7
CONECT      H15    1 C15
CONECT      H14    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AZ5             38
HETNAM     AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(
HETNAM   2 AZ5 5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
FORMUL      AZ5    C14 H14 Cl1 F1 N8

RESIDUE   AZ6     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N6   C21
CONECT      C3     4 C2   S1   H4   H5
CONECT      O4     1 C20
CONECT      O5     1 C21
CONECT      N6     3 C2   C20  H6
CONECT      C7     4 N1   C6   H7   H8
CONECT      C8     3 N2   N3   N5
CONECT      C9     3 C10  N3   H9
CONECT      C10    3 C9   C19  O3
CONECT      C11    4 C12  O3   H10  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C18
CONECT      C19    3 C10  N5   H15
CONECT      C20    3 O4   N6   N7
CONECT      C21    3 C2   O5   N7
CONECT      S1     4 C3   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 C7   S1   C4
CONECT      C4     4 N1   C5   H16  H17
CONECT      C5     4 C4   N2   H18  H19
CONECT      N2     3 C8   C5   C6
CONECT      C6     4 C7   N2   H20  H21
CONECT      N3     2 C8   C9
CONECT      O3     2 C10  C11
CONECT      C17    2 C16  N4
CONECT      N4     1 C17
CONECT      C18    3 C12  C16  H22
CONECT      N5     2 C8   C19
CONECT      N7     3 C20  C21  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C19
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C18
CONECT      H23    1 N7
END   
HET    AZ6             57
HETNAM     AZ6 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]m
HETNAM   2 AZ6 ethyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl
HETNAM   3 AZ6 ]benzonitrile
FORMUL      AZ6    C21 H23 N7 O5 S1

RESIDUE   AZ7     37
CONECT      CL6    1 C5
CONECT      C5     3 CL6  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL5  C2
CONECT      CL5    1 C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N9   C2
CONECT      N9     2 C3   C8
CONECT      C8     3 N9   N7   C10
CONECT      N7     3 C8   C2   H7
CONECT      C2     3 C1   C3   N7
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C19  C12  H11
CONECT      C19    4 C11  C20 H191 H192
CONECT      C20    3 C19  O22  O21
CONECT      O22    1 C20
CONECT      O21    2 C20  H21
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  CL9  C14
CONECT      CL9    1 C15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 O21
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
END   
HET    AZ7             37
HETNAM     AZ7 (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL
HETNAM   2 AZ7 -2-YL)BUTANOIC ACID
FORMUL      AZ7    C17 H13 Cl3 N2 O2

RESIDUE   AZ8     15
CONECT      C7     3 N6   C2   N8
CONECT      N6     2 C7   N5
CONECT      N5     2 N6   C4
CONECT      C4     3 N5   N3   H1
CONECT      N3     2 C4   C2
CONECT      C2     3 C7   N3   C1
CONECT      C1     3 C2   O1   N10
CONECT      O1     1 C1
CONECT      N10    3 C1   C9   H2
CONECT      C9     3 N10  O2   N8
CONECT      O2     1 C9
CONECT      N8     3 C7   C9   H3
CONECT      H1     1 C4
CONECT      H2     1 N10
CONECT      H3     1 N8
END   
HET    AZ8             15
HETSYN     AZ8 1,6-didemethyltoxoflavin
HETNAM     AZ8 pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
FORMUL      AZ8    C5 H3 N5 O2

RESIDUE   AZ9     18
CONECT      C7     3 N6   C2   N8
CONECT      N6     2 C7   N5
CONECT      N5     2 N6   C4
CONECT      C4     3 N5   N3   H1
CONECT      N3     2 C4   C2
CONECT      C2     3 C7   N3   C1
CONECT      C1     3 C2   O1   N10
CONECT      O1     1 C1
CONECT      N10    3 C1   C12  C9
CONECT      C12    4 N10  H2   H3   H4
CONECT      C9     3 N10  O2   N8
CONECT      O2     1 C9
CONECT      N8     3 C7   C9   H5
CONECT      H1     1 C4
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 N8
END   
HET    AZ9             18
HETSYN     AZ9 1-demethyltoxoflavin
HETNAM     AZ9 6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
FORMUL      AZ9    C6 H5 N5 O2

RESIDUE   AZA     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 C4   N8   HN9
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN9    1 N9
END   
HET    AZA             14
HETNAM     AZA 8-AZAXANTHINE
FORMUL      AZA    C4 H3 N5 O2

RESIDUE   AZB     34
CONECT      C1     4 C17  H1   H1A  H1B
CONECT      N1     2 N2   C13
CONECT      O1     2 C6   HO1
CONECT      N2     2 N1   C9
CONECT      C3     4 C17  H3   H3A  H3B
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C4   C8
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C1   C3   C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    AZB             34
HETNAM     AZB 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
FORMUL      AZB    C15 H16 N2 O1

RESIDUE   AZC     34
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   C9   O8
CONECT      C9     4 C8   H91  H92  H93
CONECT      O8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AZC             34
HETSYN     AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA; N-(acetylcarbam
HETSYN   2 AZC oyl)-beta-D-glucosylamine; N-(acetylcarbamoyl)-D-glucos
HETSYN   3 AZC ylamine; N-(acetylcarbamoyl)-glucosylamine
HETNAM     AZC N-(acetylcarbamoyl)-beta-D-glucopyranosylamine
FORMUL      AZC    C9 H16 N2 O7

RESIDUE   AZD     42
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    AZD             42
HETNAM     AZD 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE
FORMUL      AZD    C10 H15 N5 O10 P2

RESIDUE   AZE     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    AZE             50
HETNAM     AZE ALL-TRANS AXEROPHTHENE
FORMUL      AZE    C20 H30

RESIDUE   AZF     22
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N   H2C1 H2C2
CONECT      N      3 C2   N2   H
CONECT      C5     4 C4   C6   N2   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N2     3 N    C5   H2
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H      1 N
CONECT      H2     1 N2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    AZF             22
HETNAM     AZF AZAFAGOMINE
FORMUL      AZF    C5 H12 N2 O3

RESIDUE   AZG     15
CONECT      C4     3 N3   C5   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   N9
CONECT      N9     2 C4   N8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
END   
HET    AZG             15
HETSYN     AZG 8-AZAGUANINE
HETNAM     AZG 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL
FORMUL      AZG    C4 H4 N6 O1

RESIDUE   AZH     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   ND  HG1C HG2C
CONECT      ND     2 CG   NE
CONECT      NE     2 ND   NZ
CONECT      NZ     2 NE   HZ
CONECT      C      3 CA   O    OX0
CONECT      O      1 C
CONECT      OX0    2 C    HX0
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HZ     1 NZ
CONECT      HX0    1 OX0
END   
HET    AZH             19
HETNAM     AZH AZIDOHOMOALANINE
FORMUL      AZH    C4 H9 N4 O2 1+

RESIDUE   AZI      3
CONECT      N1     1 N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
END   
HET    AZI              3
HETNAM     AZI AZIDE ION
FORMUL      AZI    N3 1-

RESIDUE   AZJ     59
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAB    4 CAZ  H4   H5   H6
CONECT      NAC    1 CAH
CONECT      OAD    1 CAX
CONECT      OAE    1 CAY
CONECT      OAF    1 SBG
CONECT      OAG    1 SBG
CONECT      CAH    2 NAC  CBB
CONECT      CAI    3 CAJ  CAK  H7
CONECT      CAJ    3 CAI  CAL  H8
CONECT      CAK    3 CAI  CAM  H9
CONECT      CAL    3 CAJ  CBA  H10
CONECT      CAM    3 CAK  CBA  H11
CONECT      CAN    3 CBB  CBC  H12
CONECT      CAO    4 CAA  OAW  H13  H14
CONECT      CAP    4 CAR  CBE  H15  H16
CONECT      CAQ    4 CAS  CBE  H17  H18
CONECT      CAR    4 CAP  NBF  H19  H20
CONECT      CAS    4 CAQ  NBF  H21  H22
CONECT      CAT    4 CBA  SBG  H23  H24
CONECT      NAU    2 CAZ  CBD
CONECT      NAV    3 CAX  SBG  H25
CONECT      OAW    2 CAO  CAY
CONECT      CAX    3 OAD  NAV  CBE
CONECT      CAY    3 OAE  OAW  CBC
CONECT      CAZ    3 CAB  NAU  CBC
CONECT      CBA    3 CAL  CAM  CAT
CONECT      CBB    3 CAH  CAN  CBD
CONECT      CBC    3 CAN  CAY  CAZ
CONECT      CBD    3 NAU  CBB  NBF
CONECT      CBE    4 CAP  CAQ  CAX  H26
CONECT      NBF    3 CAR  CAS  CBD
CONECT      SBG    4 OAF  OAG  CAT  NAV
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAT
CONECT      H24    1 CAT
CONECT      H25    1 NAV
CONECT      H26    1 CBE
END   
HET    AZJ             59
HETNAM     AZJ ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5
HETNAM   2 AZJ -cyano-2-methylpyridine-3-carboxylate
FORMUL      AZJ    C23 H26 N4 O5 S1

RESIDUE   AZK     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     2 CE   NZ2
CONECT      NZ2    2 NZ   NZ3
CONECT      NZ3    1 NZ2
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
END   
HET    AZK             25
HETSYN     AZK EPSILON-AZIDO-LYSINE
HETNAM     AZK (S)-2-AMINO-6-AZIDOHEXANOIC ACID
FORMUL      AZK    C6 H14 N4 O1

RESIDUE   AZL     63
CONECT      C23    3 O23  O24  N9
CONECT      O23    1 C23
CONECT      O24    2 C23  C24
CONECT      C24    4 O24  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      N9     3 C23  C15  HN9
CONECT      C15    4 N9   C14  C16  H15
CONECT      C14    3 C15  O14  N8
CONECT      O14    1 C14
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C22    3 C17  C21  H22
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N8     3 C14  C9   C12
CONECT      C9     4 N8   C8   C10  H9
CONECT      C8     3 C9   O8   N7
CONECT      O8     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N8   C11 H121 H122
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 C8   N6   HN7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN9    1 N9
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
END   
HET    AZL             63
HETNAM     AZL 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
FORMUL      AZL    C21 H33 N5 O4

RESIDUE   AZM     19
CONECT      C1     3 N3   S1   S2
CONECT      C2     3 N2   N4   S2
CONECT      C3     3 C4   N4   O3
CONECT      C4     4 C3   H41  H42  H43
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 C2   N3
CONECT      N3     2 C1   N2
CONECT      N4     3 C2   C3   HN4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C3
CONECT      S1     4 C1   N1   O1   O2
CONECT      S2     2 C1   C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
END   
HET    AZM             19
HETNAM     AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      AZM    C4 H6 N4 O3 S2

RESIDUE   AZN     30
CONECT      C2     3 C4   C5   C1
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C2   C8   C9
CONECT      C5     3 C2   C10  O1
CONECT      C8     3 C4   C6   O2
CONECT      C9     3 C4   C13  H9
CONECT      C10    3 C5   C13  O3
CONECT      C11    3 C14  C6   H11
CONECT      C12    3 C14  C7   H12
CONECT      C14    3 C11  C12  H14
CONECT      C13    3 C9   C10  S1
CONECT      C1     3 C2   C3   O
CONECT      C6     3 C3   C8   C11
CONECT      C7     3 C3   C12  H7
CONECT      O6     2 S1   H6
CONECT      O4     1 S1
CONECT      O3     2 C10  H3
CONECT      O1     2 C5   H1
CONECT      O5     1 S1
CONECT      O      1 C1
CONECT      O2     1 C8
CONECT      S1     4 C13  O6   O4   O5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 O6
CONECT      H3     1 O3
CONECT      H1     1 O1
END   
HET    AZN             30
HETNAM     AZN ALIZARIN RED
FORMUL      AZN    C14 H8 O7 S1

RESIDUE   AZO     47
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O1
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   O2
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   N2   H11
CONECT      N2     2 C8   C11
CONECT      O2     2 C10  C12
CONECT      C12    3 O2   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  O3   O4
CONECT      O3     1 C19
CONECT      O4     2 C19  C20
CONECT      C20    4 O4  H201 H202 H203
CONECT      C21    3 C18  O5   H21
CONECT      O5     2 C21  C22
CONECT      C22    4 O5  H221 H222 H223
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AZO             47
HETSYN     AZO AZOXYSTROBIN
HETNAM     AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY
HETNAM   2 AZO }PHENYL)-3-METHOXYACRYLATE
FORMUL      AZO    C22 H17 N3 O5

RESIDUE   AZP     89
CONECT      N      3 CAI  CA   HN
CONECT      CAI    3 N    OAH  OAL
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAE HAG1 HAG2
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      OAL    1 CAI
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    CAT  HAS
CONECT      CAT    4 NAS  CAV  CAU  HAT
CONECT      CAV    4 CAT  CAW HAV1 HAV2
CONECT      CAW    3 CAV  CBF  CBJ
CONECT      CBF    3 CAW  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CAW  CBI  HBJ
CONECT      CAU    3 CAT  OAY  NAX
CONECT      OAY    1 CAU
CONECT      NAX    3 CAU  NAZ  HAX
CONECT      NAZ    3 NAX  CBA  CBK
CONECT      CBA    4 NAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    3 CBB  NBE  OBD
CONECT      NBE    3 CBC HBE1 HBE2
CONECT      OBD    1 CBC
CONECT      CBK    3 NAZ  OBL  CBM
CONECT      OBL    1 CBK
CONECT      CBM    4 CBK  CBO HBM1 HBM2
CONECT      CBO    4 CBM  OBN  CBP  HBO
CONECT      OBN    2 CBO  HBN
CONECT      CBP    3 CBO  OBQ  OBR
CONECT      OBQ    1 CBP
CONECT      OBR    2 CBP  CBS
CONECT      CBS    4 OBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS HBT1 HBT2 HBT3
CONECT      HN     1 N
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HAS    1 NAS
CONECT      HAT    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HAX    1 NAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT      HBO    1 CBO
CONECT      HBN    1 OBN
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBT3    1 CBT
END   
HET    AZP             89
HETNAM     AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-
HETNAM   2 AZP HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7
HETNAM   3 AZP ,10,11-TETRAAZAPENTADECAN-15-OATE
FORMUL      AZP    C32 H43 N5 O9

RESIDUE   AZQ     42
CONECT      C1     3 C2   N3   O1
CONECT      C2     4 C1   C3   C11  H1
CONECT      C3     3 C2   N1   O2
CONECT      N1     3 C3   C4   N3
CONECT      C4     3 N1   N2   N4
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   N3
CONECT      N3     3 C1   N1   C10
CONECT      O1     1 C1
CONECT      C11    4 C2   C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  H9   H10  H11
CONECT      O2     1 C3
CONECT      N4     3 C4   C14  C15
CONECT      C14    4 N4   H12  H13  H14
CONECT      C15    4 N4   H15  H16  H17
CONECT      C16    4 C8   H18  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
END   
HET    AZQ             42
HETNAM     AZQ AZAPROPAZONE
FORMUL      AZQ    C16 H20 N4 O2

RESIDUE   AZR     47
CONECT      C7     4 C18  H7   H7A  H7B
CONECT      S8     2 C25  C26
CONECT      O9     1 C20
CONECT      O10    1 C21
CONECT      O11    2 N14  C23
CONECT      N12    3 S17  C18 HN12
CONECT      N13    3 C19  C21 HN13
CONECT      N14    2 O11  C22
CONECT      N15    2 C24  C26
CONECT      N16    3 C26 HN16 HN1A
CONECT      S17    4 N12  O32  O33  O34
CONECT      C18    4 C7   N12  C19  H18
CONECT      C19    4 N13  C18  C20  H19
CONECT      C20    3 O9   C19  H20
CONECT      C21    3 O10  N13  C22
CONECT      C22    3 N14  C21  C24
CONECT      C23    4 O11  C27  C28  C29
CONECT      C24    3 N15  C22  C25
CONECT      C25    3 S8   C24  H25
CONECT      C26    3 S8   N15  N16
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C28    4 C23  H28 H28A H28B
CONECT      C29    3 C23  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29 HO31
CONECT      O32    1 S17
CONECT      O33    2 S17 HO33
CONECT      O34    1 S17
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT     HN12    1 N12
CONECT     HN13    1 N13
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO31    1 O31
CONECT     HO33    1 O33
END   
HET    AZR             47
HETSYN     AZR AZTREONAM, open form
HETNAM     AZR 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S
HETNAM   2 AZR )-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino
HETNAM   3 AZR }oxy)-2-methylpropanoic acid
FORMUL      AZR    C13 H19 N5 O8 S2

RESIDUE   AZS     19
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   CH
CONECT      CH     3 OG   CI   OH
CONECT      CI     3 CH   NJ   HI
CONECT      NJ     2 CI   NK
CONECT      NK     1 NJ
CONECT      OH     1 CH
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HI     1 CI
END   
HET    AZS             19
HETSYN     AZS ASASERINE
HETNAM     AZS O-DIAZOACETYL-L-SERINE
FORMUL      AZS    C5 H7 N3 O4

RESIDUE   AZT     47
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    AZT             47
HETNAM     AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
FORMUL      AZT    C10 H16 N5 O13 P3

RESIDUE   AZU     33
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  H7   H8   H9
CONECT      C05    4 C02  O06  H10  H11
CONECT      O06    2 C05  C07
CONECT      C07    3 O06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C07  S10  H12  H13
CONECT      S10    2 C09  C11
CONECT      C11    3 S10  N12  C17
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  H14
CONECT      C14    3 N13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H15
CONECT      C17    3 C11  N16  O18
CONECT      O18    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 N13
CONECT      H15    1 N16
END   
HET    AZU             33
HETNAM     AZU 2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2
HETNAM   2 AZU ,4-triazin-6-yl]sulfanyl]ethanoate
FORMUL      AZU    C10 H15 N3 O4 S1

RESIDUE   AZV     69
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAZ  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CAA    4 NAB  CAR  SBC  HAA
CONECT      NAB    3 CAA  CAC  CBA
CONECT      CAC    3 NAB  OAD  CAE
CONECT      OAD    1 CAC
CONECT      CAE    4 CAC  CAF  HAE HAEA
CONECT      CAF    4 CAE  NAG  CAH  HAF
CONECT      NAG    3 CAF HNAG HNAA
CONECT      CAH    4 CAF  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  CAP
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  FAL  CAM
CONECT      FAL    1 CAK
CONECT      CAM    3 CAK  FAN  CAO
CONECT      FAN    1 CAM
CONECT      CAO    3 CAM  CAP  HAO
CONECT      CAP    3 CAI  CAO  FAQ
CONECT      FAQ    1 CAP
CONECT      CAR    3 CAA  OAS  NAT
CONECT      OAS    1 CAR
CONECT      NAT    3 CAR  CAU HNAT
CONECT      CAU    4 NAT  CAW  HAU HAUA
CONECT      CAV    3 CAW  CBD  HAV
CONECT      CAW    3 CAU  CAV  CAX
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 N    CAY  CBD
CONECT      CBA    4 NAB  CBB  HBA HBAA
CONECT      CBB    4 CBA  SBC  HBB HBBA
CONECT      SBC    2 CAA  CBB
CONECT      CBD    3 CAV  CAZ  HBD
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT     HNAT    1 NAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HOXT    1 OXT
END   
HET    AZV             69
HETNAM     AZV N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)
HETNAM   2 AZV butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}ph
HETNAM   3 AZV enyl)-D-valine
FORMUL      AZV    C26 H31 F3 N4 O4 S1

RESIDUE   AZW     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C1A  H5' H5''
CONECT      C1A    3 C5'  C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C5A    3 C6A  C4A  H5A
CONECT      C4A    3 C3A  C5A  N5A
CONECT      N5A    2 C4A  N5B
CONECT      C1B    3 C2B  C6B  C3'
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  N5B
CONECT      N5B    2 N5A  C4B
CONECT      C3'    4 C1B  O3'  H3' H3''
CONECT      O3'    2 C3'  H3
xxCONECT      H2     1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H2A    1 C2A
CONECT      H6A    1 C6A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H3'    1 C3'
CONECT     H3''    1 C3'
CONECT      H3     1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    AZW             37
HETNAM     AZW 4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydro
HETNAM   2 AZW gen phosphate
FORMUL      AZW    C14 H15 N2 O5 P1

RESIDUE   AZX     49
CONECT      F29    1 C27
CONECT      C27    4 F29  F30  F31  C24
CONECT      F30    1 C27
CONECT      F31    1 C27
CONECT      C24    4 C27  O25  C26  C23
CONECT      O25    2 C24 HO25
CONECT      C26    4 C24 H261 H262 H263
CONECT      C23    3 C24  O28  N22
CONECT      O28    1 C23
CONECT      N22    3 C23  C18 HN22
CONECT      C18    3 N22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C19    3 C18  CL1  C20
CONECT      CL1    1 C19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  S12
CONECT      S12    4 C15  O14  O15  C1
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      C1     3 S12  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C7     3 C4   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C11  C10
CONECT      C11    4 N9  H111 H112 H113
CONECT      C10    4 N9  H101 H102 H103
CONECT     HO25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN22    1 N22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AZX             49
HETNAM     AZX 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHY
HETNAM   2 AZX LPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
FORMUL      AZX    C19 H18 Cl1 F3 N2 O5 S1

RESIDUE   AZY     26
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CD2  CZ   N1
CONECT      N1     2 CE2  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
END   
HET    AZY             26
HETNAM     AZY 3-AZIDO-L-TYROSINE
FORMUL      AZY    C9 H10 N4 O3

RESIDUE   AZZ     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H5A H5AA H5AB
CONECT      C6     3 N1   C5   H6
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H6     1 C6
END   
HET    AZZ             32
HETSYN     AZZ Azidothymidine; Zidovudine
HETNAM     AZZ 3'-azido-3'-deoxythymidine
FORMUL      AZZ    C10 H13 N5 O4

RESIDUE   B00     33
CONECT      O      1 C1
CONECT      C1     3 O    N2   C2
CONECT      N2     3 C1   C5   C4
CONECT      C5     4 N2   H1   H2   H3
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   H4   H5
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     4 C3   C14  C7   H7
CONECT      C14    4 C6   C7   H8   H9
CONECT      C7     4 C6   C14  C8   H10
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C7
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C9
END   
HET    B00             33
HETNAM     B00 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimid
HETNAM   2 B00 in-4(3H)-one
FORMUL      B00    C14 H15 N3 O1

RESIDUE   B01     50
CONECT      N21    3 C8  HN21 HN2A
CONECT      C8     4 N21  C9   C7   H8
CONECT      C9     3 C8   O25  N22
CONECT      O25    1 C9
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N22    3 C9   C10  C16
CONECT      C10    4 N22  C11  C14  H10
CONECT      C11    3 C10  O26  N23
CONECT      O26    1 C11
CONECT      C14    4 C10  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N22  C15  H16 H16A
CONECT      C12    4 C13  N23  H12 H12A
CONECT      C13    3 C12  C20  N24
CONECT      C17    3 C18  N24  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20 CL27
CONECT      C20    3 C13  C19  H20
CONECT      N23    3 C11  C12 HN23
CONECT      N24    2 C13  C17
CONECT     CL27    1 C19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN23    1 N23
END   
HET    B01             50
HETNAM     B01 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-proli
HETNAM   2 B01 namide
FORMUL      B01    C20 H23 Cl1 N4 O2

RESIDUE   B02     46
CONECT      O      1 C1
CONECT      C1     3 O    N2   C2
CONECT      N2     3 C1   C5   C4
CONECT      C5     4 N2   H1   H2   H3
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   H4   H5
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     4 C3   C21  C7   H7
CONECT      C21    4 C6   C7   H8   H9
CONECT      C7     4 C6   C21  C8   H10
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  C14
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C8   C10  H14
CONECT      C14    3 C11  C19  C15
CONECT      C19    3 C14  C18  H15
CONECT      C18    3 C19  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C20  C15
CONECT      C20    4 C16  H18  H19  H20
CONECT      C15    3 C14  C16  H21
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C7
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C15
END   
HET    B02             46
HETNAM     B02 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)c
HETNAM   2 B02 yclopropyl]pyrimidin-4(3H)-one
FORMUL      B02    C21 H21 N3 O1

RESIDUE   B03     50
CONECT      N10    3 C8  HN10 HN1A
CONECT      C8     4 N10  C9   C7   H8
CONECT      C9     3 C8   O12  N11
CONECT      O12    1 C9
CONECT      C7     4 C8   C4   H7   H7A
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      N11    3 C9   C13  C14
CONECT      C13    4 N11  C17  C15  H13
CONECT      C17    3 C13  O28  N18
CONECT      O28    1 C17
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C14  H16 H16A
CONECT      C14    4 N11  C16  H14 H14A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  C22  N21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N21  H25
CONECT      N21    2 C20  C25
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    B03             50
HETNAM     B03 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
FORMUL      B03    C20 H24 N4 O2

RESIDUE   B04     54
CONECT      N4     3 C3   HN4 HN4A
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H8
CONECT      C12    3 C1   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N6   C20  H21 H21A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  N26
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C18  C25  C27
CONECT      C27    4 N26  H27 H27A H27B
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    B04             54
HETNAM     B04 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-pr
HETNAM   2 B04 olinamide
FORMUL      B04    C21 H27 N4 O2 1+

RESIDUE   B05     42
CONECT      OAB    1 NBA
CONECT      OAC    1 NBA
CONECT      CAZ    3 CAV  CAT  CAP
CONECT      CAK    3 CAU  CAG  H1
CONECT      CAJ    3 CAU  CAF  H2
CONECT      CAI    3 CAO  CAH  H3
CONECT      NBA    3 OAB  OAC  CAW
CONECT      CAY    3 CAX  CAO  OAS
CONECT      CAX    3 CAY  CAL  NAR
CONECT      CAW    3 NBA  CAP  CAN
CONECT      CAV    3 CAZ  CAM  H4
CONECT      CAU    3 CAK  CAJ  CAQ
CONECT      CAT    3 CAZ  OAA  NAR
CONECT      CAQ    4 CAU  OAS  H5   H6
CONECT      CAP    3 CAZ  CAW  H7
CONECT      CAO    3 CAI  CAY  H8
CONECT      CAN    3 CAW  CAM  H9
CONECT      CAM    3 CAV  CAN  H10
CONECT      CAL    3 CAX  CAH  H11
CONECT      OAA    1 CAT
CONECT      NAR    3 CAX  CAT  H12
CONECT      CAH    3 CAI  CAL  H13
CONECT      OAS    2 CAY  CAQ
CONECT      CAF    3 CAJ  CAE  H14
CONECT      CAE    3 CAF  CAG  H15
CONECT      CAG    3 CAK  CAE  H16
CONECT      H1     1 CAK
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAV
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H9     1 CAN
CONECT      H10    1 CAM
CONECT      H11    1 CAL
CONECT      H12    1 NAR
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAE
CONECT      H16    1 CAG
END   
HET    B05             42
HETNAM     B05 N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
FORMUL      B05    C20 H16 N2 O4

RESIDUE   B06     33
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  C13
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  C13
CONECT      C09    4 C08  N10  H5   H6
CONECT      N10    3 C09  C11  C14
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C04  C08  C11
CONECT      C14    3 N10  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H10
CONECT      C20    4 C18  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
END   
HET    B06             33
HETNAM     B06 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-iso
HETNAM   2 B06 indole-4-carboxylic acid
FORMUL      B06    C16 H10 F3 N1 O3

RESIDUE   B07     31
CONECT      B      3 C3   OT1  OT2
CONECT      C3     4 B    N4  H31C H32C
CONECT      N4     3 C3   C5   H4
CONECT      O6     1 C5
CONECT      C5     3 N4   O6   C7
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   O15  C13
CONECT      O15    2 C14  C15
CONECT      C15    4 O15 H151 H152 H153
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      OT1    2 B    HT1
CONECT      OT2    2 B    HT2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HT1    1 OT1
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HT2    1 OT2
END   
HET    B07             31
HETNAM     B07 2,6 DIMETHOXYBENZAMIDOBORONIC ACID
FORMUL      B07    C10 H14 B1 N1 O5

RESIDUE   B08     49
CONECT      CAN    3 CAI  CAW  HAN
CONECT      CAI    3 CAN  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAO    3 CAJ  CAW  HAO
CONECT      CAW    3 CAN  CAO  CAY
CONECT      CAY    3 CAW  CAT  CAQ
CONECT      CAT    3 CAY  CAZ  HAT
CONECT      CAQ    3 CAY  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  CAZ  HAR
CONECT      CAZ    3 CAT  CAR  CAX
CONECT      CAX    3 CAZ  CAS  CAP
CONECT      CAS    3 CAX  CAV  HAS
CONECT      CAP    3 CAX  CAK  HAP
CONECT      CAK    3 CAP  CAM  HAK
CONECT      CAM    3 CAK  CAV  HAM
CONECT      CAV    3 CAS  CAM  CAU
CONECT      CAU    4 CAV  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    1 PBB
CONECT      OAE    2 PBB HOAE
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    1 PBC
CONECT      OAG    2 PBC HOAG
CONECT      OAB    2 PBC HOAB
CONECT      OAC    2 CBA HOAC
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B08             49
HETSYN     B08 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY
HETSYN   2 B08 L]BIS(PHOSPHONIC ACID)
HETNAM     B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ET
HETNAM   2 B08 HYL)-PHOSPHONIC ACID
FORMUL      B08    C20 H20 O7 P2

RESIDUE   B09     21
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   O3   HN1
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 N1   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    B09             21
HETNAM     B09 N-methoxybenzenesulfonamide
FORMUL      B09    C7 H9 N1 O3 S1

RESIDUE   B0A     36
CONECT      N1     3 C8   C9   H1
CONECT      C4     3 C5   C3   O1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     4 C8   O1   H4   H5
CONECT      C8     3 N1   C7   O2
CONECT      C10    4 C9   C11  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   H12
CONECT      O1     2 C4   C7
CONECT      O2     1 C8
CONECT      C9     4 N1   C10  C14  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C13  C11  H16  H17
CONECT      C14    4 C13  C9   H18  H19
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
END   
HET    B0A             36
HETNAM     B0A ~{N}-cyclohexyl-2-phenoxy-ethanamide
FORMUL      B0A    C14 H19 N1 O2

RESIDUE   B0B     71
CONECT      C4     3 C5   C7   C3
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C1   O9   H3
CONECT      C7     3 C4   C10  H4
CONECT      C8     3 C3   H5   H6
CONECT      C10    3 C7   C11  H7
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  C13  C19  H8
CONECT      C13    4 C12  C14  C17  C29
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C1     4 C6   C2   H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     3 C4   C8   C2
CONECT      O9     2 C6   H17
CONECT      C16    4 C11  C15  H18  H19
CONECT      C17    4 C13  C18  C20  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C12  C18  H23  H24
CONECT      C20    4 C17  C21  C22  O24
CONECT      C21    4 C20  C23  H25  H26
CONECT      C22    4 C20  H27  H28  H29
CONECT      C23    4 C21  C25  H30  H31
CONECT      O24    2 C20  H32
CONECT      C25    3 C23  C26  H33
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H34  H35  H36
CONECT      C28    4 C26  H37  H38  H39
CONECT      C29    4 C13  H40  H41  H42
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 O9
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 O24
CONECT      H33    1 C25
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C28
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 C29
END   
HET    B0B             71
HETNAM     B0B (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})
HETNAM   2 B0B -7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-
HETNAM   3 B0B 2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]e
HETNAM   4 B0B thylidene]-4-methylidene-cyclohexan-1-ol
FORMUL      B0B    C27 H42 O2

RESIDUE   B0C     67
CONECT      N      3 CA   CAP  CAQ
CONECT      CA     4 N    C    H2   H3
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      CAA    4 CAJ  H4   H5   H6
CONECT      CAB    4 CAK  H7   H8   H9
CONECT      CAC    4 CAL  H10  H11  H12
CONECT      CAD    4 NBE  H13  H14  H15
CONECT      CAG    3 CAH  CAX  H16
CONECT      CAH    3 CAG  CAZ  H17
CONECT      CAI    3 CAX  CBA  H18
CONECT      CAJ    4 CAA  CAM  H19  H20
CONECT      CAK    4 CAB  CAY  H21  H22
CONECT      CAL    4 CAC  CBC  H23  H24
CONECT      CAM    4 CAJ  OAV  H25  H26
CONECT      CAN    4 CAP  NBE  H27  H28
CONECT      CAO    4 CAQ  NBE  H29  H30
CONECT      CAP    4 N    CAN  H31  H32
CONECT      CAQ    4 N    CAO  H33  H34
CONECT      CAX    3 CAG  CAI  NAT
CONECT      CAY    3 CAK  CBC  NAS
CONECT      CAZ    3 CAH  CBA  OAV
CONECT      CBA    3 CAI  CAZ  CBB
CONECT      CBB    3 CBA  NAS  NAU
CONECT      CBC    3 CAL  CAY  CBD
CONECT      CBD    3 CBC  NAU  OAF
CONECT      NAS    2 CAY  CBB
CONECT      NAT    3 C    CAX  H35
CONECT      NAU    3 CBB  CBD  H36
CONECT      NBE    3 CAD  CAN  CAO
CONECT      OAF    1 CBD
CONECT      OAV    2 CAM  CAZ
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAD
CONECT      H15    1 CAD
CONECT      H16    1 CAG
CONECT      H17    1 CAH
CONECT      H18    1 CAI
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAO
CONECT      H30    1 CAO
CONECT      H31    1 CAP
CONECT      H32    1 CAP
CONECT      H33    1 CAQ
CONECT      H34    1 CAQ
CONECT      H35    1 NAT
CONECT      H36    1 NAU
END   
HET    B0C             67
HETNAM     B0C N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-pr
HETNAM   2 B0C opoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
FORMUL      B0C    C24 H35 N5 O3

RESIDUE   B0D     23
CONECT      F1     1 C1
CONECT      F2     1 C5
CONECT      C1     4 F1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 F2   C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    B0D             23
HETNAM     B0D (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahyd
HETNAM   2 B0D ro-2H-pyran-3,4,5-triol
FORMUL      B0D    C6 H10 F2 O5

RESIDUE   B0E     25
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O3
CONECT      C6     3 C5   C7   C1
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C7   C
CONECT      C3     3 C4   C2   O2
CONECT      C      3 C12  O    O1
CONECT      O      1 C
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C3   C1   H6
CONECT      O1     2 C    C1
CONECT      O2     2 C3   H7
CONECT      O3     2 C5   H8
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C2
CONECT      H7     1 O2
CONECT      H8     1 O3
END   
HET    B0E             25
HETNAM     B0E 1,3-bis(oxidanyl)benzo[c]chromen-6-one
FORMUL      B0E    C13 H8 O4

RESIDUE   B0F    117
CONECT      C14    3 O61  C13  N15
CONECT      O61    1 C14
CONECT      C13    4 C14  C12  H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    4 C11  C02  H7   H8
CONECT      C02    4 C10  S01  C03  H9
CONECT      S01    2 C02  C09
CONECT      C09    4 S01  C04  H10  H56
CONECT      C04    4 C09  N05  C03  H11
CONECT      N05    3 C04  C06  H12
CONECT      C06    3 N05  O08  N07
CONECT      O08    1 C06
CONECT      N07    3 C06  C03  H13
CONECT      C03    4 C02  C04  N07  H14
CONECT      C19    4 C18  H15  H16  H17
CONECT      C18    3 C19  C17  C20
CONECT      C17    3 C18  C16  H18
CONECT      C16    3 C17  N15  C60
CONECT      C58    3 C60  C59  C20
CONECT      N15    3 C14  C16  H19
CONECT      C60    3 C16  C58  H20
CONECT      C59    4 C58  H21  H22  H23
CONECT      C20    3 C18  C58  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  H24  H25
CONECT      C23    3 C22  O57  N24
CONECT      O57    1 C23
CONECT      C34    3 O35  C33  N36
CONECT      N24    3 C23  C25  H26
CONECT      O35    1 C34
CONECT      C33    4 C34  C25  O56  H27
CONECT      C27    3 C26  C28  C32
CONECT      C26    4 C27  C25  H28  H29
CONECT      C30    3 C29  C31  H30
CONECT      C25    4 N24  C33  C26  H31
CONECT      O56    2 C33  H32
CONECT      C28    3 C27  C29  H33
CONECT      C32    3 C27  C31  H34
CONECT      C29    3 C30  C28  H35
CONECT      C31    3 C30  C32  H36
CONECT      C38    3 O50  C37  N39
CONECT      N36    3 C34  C37  C55
CONECT      O50    1 C38
CONECT      C37    4 C38  N36  C51  H37
CONECT      C51    4 C37  C52  C53  S54
CONECT      C55    4 N36  S54  H38  H39
CONECT      C52    4 C51  H40  H41  H42
CONECT      C53    4 C51  H43  H44  H45
CONECT      S54    2 C51  C55
CONECT      N39    3 C38  C40  H46
CONECT      O49    2 C48  H47
CONECT      C40    4 N39  C41  C48  H48
CONECT      C41    3 C40  C46  C42
CONECT      C46    3 C41  C45  H49
CONECT      C45    3 C46  C44  H50
CONECT      C48    4 O49  C40  C47  H51
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H52
CONECT      C44    3 C45  C43  H53
CONECT      C47    4 C48  C42  H54  H55
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C02
CONECT      H10    1 C09
CONECT      H56    1 C09
CONECT      H11    1 C04
CONECT      H12    1 N05
CONECT      H13    1 N07
CONECT      H14    1 C03
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C17
CONECT      H19    1 N15
CONECT      H20    1 C60
CONECT      H21    1 C59
CONECT      H22    1 C59
CONECT      H23    1 C59
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 N24
CONECT      H27    1 C33
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C25
CONECT      H32    1 O56
CONECT      H33    1 C28
CONECT      H34    1 C32
CONECT      H35    1 C29
CONECT      H36    1 C31
CONECT      H37    1 C37
CONECT      H38    1 C55
CONECT      H39    1 C55
CONECT      H40    1 C52
CONECT      H41    1 C52
CONECT      H42    1 C52
CONECT      H43    1 C53
CONECT      H44    1 C53
CONECT      H45    1 C53
CONECT      H46    1 N39
CONECT      H47    1 O49
CONECT      H48    1 C40
CONECT      H49    1 C46
CONECT      H50    1 C45
CONECT      H51    1 C48
CONECT      H52    1 C43
CONECT      H53    1 C44
CONECT      H54    1 C47
CONECT      H55    1 C47
END   
HET    B0F            117
HETNAM     B0F (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanyliden
HETNAM   2 B0F e-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pen
HETNAM   3 B0F tanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxid
HETNAM   4 B0F anyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxida
HETNAM   5 B0F nyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carbo
HETNAM   6 B0F xamide
FORMUL      B0F    C45 H56 N6 O8 S2

RESIDUE   B0G     34
CONECT      N1     3 C8   C13  C9
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C4   O1   H3   H4
CONECT      C8     3 N1   O1   O2
CONECT      C10    4 C9   C11  H5   H6
CONECT      C13    4 N1   C12  H7   H8
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      O1     2 C7   C8
CONECT      O2     1 C8
CONECT      C9     4 N1   C10  H12  H13
CONECT      C11    4 C10  C12  O3   H14
CONECT      C12    4 C13  C11  H15  H16
CONECT      O3     2 C11  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 O3
END   
HET    B0G             34
HETNAM     B0G (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
FORMUL      B0G    C13 H17 N1 O3

RESIDUE   B0H     48
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAB    4 CAS  H4   H5   H6
CONECT      CAC    4 CAV  H7   H8   H9
CONECT      CAD    4 CAW  H10  H11  H12
CONECT      CAF    3 CAR  SAO  H13
CONECT      CAG    4 CAV  CAW  H14  H15
CONECT      CAH    4 CAR  NAX  H16  H17
CONECT      CAI    4 CAV  NAX  H18  H19
CONECT      CAJ    4 CAW  NAX  H20  H21
CONECT      CAP    3 CAU  NAM  OAE
CONECT      CAQ    3 CAA  NAK  OAN
CONECT      CAR    3 CAF  CAH  NAL
CONECT      CAS    3 CAB  CAU  NAK
CONECT      CAT    3 NAL  NAM  SAO
CONECT      CAU    3 CAP  CAS  OAN
CONECT      CAV    4 CAC  CAG  CAI  H22
CONECT      CAW    4 CAD  CAG  CAJ  H23
CONECT      NAK    2 CAQ  CAS
CONECT      NAL    2 CAR  CAT
CONECT      NAM    3 CAP  CAT  H24
CONECT      NAX    3 CAH  CAI  CAJ
CONECT      OAE    1 CAP
CONECT      OAN    2 CAQ  CAU
CONECT      SAO    2 CAF  CAT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAI
CONECT      H19    1 CAI
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAV
CONECT      H23    1 CAW
CONECT      H24    1 NAM
END   
HET    B0H             48
HETNAM     B0H ~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]meth
HETNAM   2 B0H yl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carbox
HETNAM   3 B0H amide
FORMUL      B0H    C17 H24 N4 O2 S1

RESIDUE   B0I     28
CONECT      CB1    4 CG1 HB11 HB12  H1
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  CE3
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CB2    4 CG2 HB22  H2  HB21
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CE1  CD3  CZ2
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H1     1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT     HB22    1 CB2
CONECT      H2     1 CB2
CONECT     HB21    1 CB2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ2    1 CZ2
END   
HET    B0I             28
HETNAM     B0I 3,3'-dimethyl-1,1'-biphenyl
FORMUL      B0I    C14 H14

RESIDUE   B0J     38
CONECT      N1     3 C4   C7   H1
CONECT      C4     4 N1   C5   C3   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   O1   H6   H7
CONECT      C7     4 N1   C8   H8   H9
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     4 C1   C3   O1   C14
CONECT      C3     4 C4   C2   H15  H16
CONECT      O1     2 C6   C2
CONECT      C9     3 C8   C10  H17
CONECT      C11    3 C10  C12  O2
CONECT      C12    3 C13  C11  H18
CONECT      O2     2 C11  H19
CONECT      C14    4 C2   H20  H21  H22
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 O2
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
END   
HET    B0J             38
HETNAM     B0J 4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
FORMUL      B0J    C14 H21 N1 O2

RESIDUE   B0K     26
CONECT      C2     3 C3   N9   C1
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   BR1
CONECT      C5     3 C4   C6   BR2
CONECT      C6     3 C5   C1   BR3
CONECT      N9     2 C2   C8
CONECT      C14    4 C15  N7   H1   H2
CONECT      C16    4 C15  N17  H3   H4
CONECT      C1     3 C2   C6   BR4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C8     3 N9   N7   H7
CONECT      N17    3 C16  H8   H9
CONECT      N7     3 C3   C14  C8
CONECT      BR1    1 C4
CONECT      BR2    1 C5
CONECT      BR3    1 C6
CONECT      BR4    1 C1
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C8
CONECT      H8     1 N17
CONECT      H9     1 N17
END   
HET    B0K             26
HETNAM     B0K 3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1
HETNAM   2 B0K -amine
FORMUL      B0K    C10 H9 Br4 N3

RESIDUE   B0L     51
CONECT      C14    3 C13  C08  H1
CONECT      C11    3 C10  C12  H2
CONECT      C10    3 C11  C08  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      C17    4 C15  C18  C21  H6
CONECT      C15    3 C17  C05  O16
CONECT      C01    3 C02  C06  C08
CONECT      C02    3 C01  N03  H7
CONECT      C04    3 C05  N03  O09
CONECT      C05    3 C15  C04  C06
CONECT      C06    3 C01  C05  O07
CONECT      C08    3 C14  C10  C01
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C19  C22  H13  H14
CONECT      C21    4 C17  H15  H16  H17
CONECT      C22    3 C20  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    4 C25  H22  H23  H24
CONECT      N03    3 C02  C04  H26
CONECT      O07    2 C06  H25
CONECT      O09    1 C04
CONECT      O16    1 C15
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C02
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 O07
CONECT      H26    1 N03
END   
HET    B0L             51
HETNAM     B0L 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phe
HETNAM   2 B0L nylpyridin-2(1H)-one
FORMUL      B0L    C22 H25 N1 O3

RESIDUE   B0M     35
CONECT      N1     3 C5   C1   C2
CONECT      N3     3 C13  C12  H2
CONECT      C4     4 C5   N2   H3   H4
CONECT      C5     4 N1   C4   H5   H6
CONECT      C6     3 C7   N2   O1
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   H7
CONECT      C10    3 C13  C9   C11
CONECT      C13    3 N3   C10  C14
CONECT      C1     4 N1   H8   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      C3     4 C2   N2   H13  H14
CONECT      N2     3 C4   C6   C3
CONECT      O1     1 C6
CONECT      C9     3 C8   C10  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 N3   C11  H17
CONECT      C14    3 C7   C13  H18
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C14
END   
HET    B0M             35
HETNAM     B0M 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
FORMUL      B0M    C14 H17 N3 O1

RESIDUE   B0N     34
CONECT      C4     3 C5   C13  C3
CONECT      C14    3 C13  N    C1
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     3 C5   C7   C12
CONECT      C11    4 C10  O    H3   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   C12
CONECT      C12    3 C6   C10  H8
CONECT      C13    3 C4   C14  H9
CONECT      N1     2 N2   N
CONECT      N2     2 N1   C1
CONECT      C3     3 C4   C2   H10
CONECT      N      3 C14  N1   C
CONECT      C      4 N    H11  H12  H13
CONECT      O      2 C11  H14
CONECT      C1     3 C14  N2   C2
CONECT      C2     3 C3   C1   H15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C3
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 O
CONECT      H15    1 C2
END   
HET    B0N             34
HETNAM     B0N [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol
FORMUL      B0N    C15 H15 N3 O1

RESIDUE   B0O     50
CONECT      C02    3 C03  N13  O01
CONECT      C03    3 C02  C04  C20
CONECT      C04    3 C03  C05  O14
CONECT      C05    3 C04  C06  C12
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C06  C10  H6
CONECT      C12    3 C05  N13  H7
CONECT      C15    4 C16  C19  O14  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C15  C20  C25  H14
CONECT      C20    4 C03  C19  C21  H15
CONECT      C21    4 C20  C22  C23  H16
CONECT      C22    4 C21  H17  H18  H19
CONECT      C23    4 C21  C24  H20  H21
CONECT      C24    4 C23  C25  H22  H23
CONECT      C25    4 C19  C24  H24  H25
CONECT      N13    3 C02  C12  H26
CONECT      O01    1 C02
CONECT      O14    2 C04  C15
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 N13
END   
HET    B0O             50
HETNAM     B0O (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-
HETNAM   2 B0O 1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4
HETNAM   3 B0O ,3-c]pyridin-1-one
FORMUL      B0O    C22 H25 N1 O2

RESIDUE   B0Q     41
CONECT      CAA    4 NAX  H1   H2   H3
CONECT      CAC    3 CAD  CAE  H4
CONECT      CAD    3 CAC  CAG  H5
CONECT      CAE    3 CAC  CAH  H6
CONECT      CAF    3 CAK  NAN  H7
CONECT      CAG    3 CAD  CAS  H8
CONECT      CAH    3 CAE  CAS  H9
CONECT      CAI    3 CAJ  CAT  H10
CONECT      CAJ    3 CAI  CAV  H11
CONECT      CAK    3 CAF  NAY  H12
CONECT      CAL    3 CAT  CAW  H13
CONECT      CAM    4 CAS  NAY  H14  H15
CONECT      CAR    3 CAU  NAQ  OAB
CONECT      CAS    3 CAG  CAH  CAM
CONECT      CAT    3 CAI  CAL  NAQ
CONECT      CAU    3 CAR  NAN  NAY
CONECT      CAV    3 CAJ  CAW  NAO
CONECT      CAW    3 CAL  CAV  NAX
CONECT      NAN    2 CAF  CAU
CONECT      NAO    2 CAV  NAP
CONECT      NAP    2 NAO  NAX
CONECT      NAQ    3 CAR  CAT  H16
CONECT      NAX    3 CAA  CAW  NAP
CONECT      NAY    3 CAK  CAM  CAU
CONECT      OAB    1 CAR
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 NAQ
END   
HET    B0Q             41
HETNAM     B0Q ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidaz
HETNAM   2 B0Q ole-2-carboxamide
FORMUL      B0Q    C18 H16 N6 O1

RESIDUE   B0R     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N8   O28
CONECT      N8     3 C7   N9   HN8
CONECT      N9     2 C2   N8
CONECT      N10    3 C5   C11 HN10
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  F20
CONECT      C15    3 C14  C16  N21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  F19
CONECT      F19    1 C18
CONECT      F20    1 C14
CONECT      N21    3 C15  S22 HN21
CONECT      S22    4 N21  C23  O26  O27
CONECT      C23    4 S22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      O26    1 S22
CONECT      O27    1 S22
CONECT      O28    2 C7   C29
CONECT      C29    4 O28  H29 H29A H29B
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN10    1 N10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      HN8    1 N8
END   
HET    B0R             46
HETNAM     B0R 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-y
HETNAM   2 B0R l)-3-[(propylsulfonyl)amino]benzamide
FORMUL      B0R    C17 H17 F2 N5 O4 S1

RESIDUE   B0S     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C12  B1   H26  H27
CONECT      B1     3 C13  O2   O3
CONECT      O2     2 B1   H28
CONECT      O3     2 B1   H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 O2
CONECT      H29    1 O3
END   
HET    B0S             45
HETNAM     B0S tridecylboronic acid
FORMUL      B0S    C13 H29 B1 O2

RESIDUE   B0T     67
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C13
CONECT      C8     3 C10  C12  C14
CONECT      C9     3 C4   C7   C22
CONECT      C10    3 C5   C8   C23
CONECT      C11    3 C6   C12  O7
CONECT      C12    3 C8   C11  O6
CONECT      C13    3 C7   N1   O3
CONECT      C14    3 C8   O1   O4
CONECT      C15    3 C25  O2   O5
CONECT      C16    4 C17  H7   H8   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  C19  N1   H12
CONECT      C19    4 C18  H13  H14  H15
CONECT      C20    4 C21  O6   H16  H17
CONECT      C21    4 C20  C26  O7   H18
CONECT      C22    4 C9   N2   H19  H20
CONECT      C23    4 C10  N2   H21  H22
CONECT      C24    4 N2   H23  H24  H25
CONECT      C25    4 C15  C26  H26  H27
CONECT      C26    4 C21  C25  H28  H29
CONECT      N1     3 C13  C18  H30
CONECT      N2     3 C22  C23  C24
CONECT      O1     2 C14  H32
CONECT      O2     1 C15
CONECT      O3     1 C13
CONECT      O4     1 C14
CONECT      O5     2 C15  H33
CONECT      O6     2 C12  C20
CONECT      O7     2 C11  C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 N1
CONECT      H32    1 O1
CONECT      H33    1 O5
END   
HET    B0T             67
HETNAM     B0T (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-m
HETNAM   2 B0T ethyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihyd
HETNAM   3 B0T ro-1,4-benzodioxine-5-carboxylic acid
FORMUL      B0T    C26 H32 N2 O7

RESIDUE   B0U     34
CONECT      C6     4 C5   O4   H1   H2
CONECT      C5     4 C6   O3   H3   H4
CONECT      C4     4 C3   O3   H5   H6
CONECT      C7     4 C8   O4   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     3 C8   O10  OO5
CONECT      O10    2 C9   H11
CONECT      C3     4 C4   O2   H12  H13
CONECT      C2     4 C1   O2   H14  H15
CONECT      C1     4 C2   N1   H16  H17
CONECT      OO5    1 C9
CONECT      O4     2 C6   C7
CONECT      O3     2 C5   C4
CONECT      O2     2 C3   C2
CONECT      N1     3 C1   H18  H19
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 O10
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 N1
CONECT      H19    1 N1
END   
HET    B0U             34
HETNAM     B0U 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
FORMUL      B0U    C9 H19 N1 O5

RESIDUE   B0V     32
CONECT      N1     3 C5   C9   H1
CONECT      C4     3 C5   C3   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C2   H2
CONECT      C8     4 C6   H3   H4   H5
CONECT      C10    4 C9   O2   H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H11
CONECT      C9     3 N1   C10  O1
CONECT      O1     1 C9
CONECT      O2     2 C10  C11
CONECT      C11    4 O2   H12  H13  H14
CONECT      C12    4 C4   H15  H16  H17
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
END   
HET    B0V             32
HETNAM     B0V 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
FORMUL      B0V    C12 H17 N1 O2

RESIDUE   B0W     42
CONECT      C11    3 C10  C6   H1
CONECT      C10    3 C11  C9   H2
CONECT      C9     3 C10  C12  C8
CONECT      C12    3 C9   O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C11  C7   C4
CONECT      C4     3 C6   N5   N3
CONECT      N5     3 C4   C1   H6
CONECT      N3     2 C4   N2
CONECT      N2     2 N3   C1
CONECT      C1     3 N5   N2   C1'
CONECT      C1'    4 C1   O5'  C2'  H7
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      C4'    4 C5'  O4'  C3'  H12
CONECT      O4'    2 C4'  H13
CONECT      C3'    4 C4'  O3'  C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      C2'    4 C1'  C3'  O2'  H16
CONECT      O2'    2 C2'  H17
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 O14
CONECT      H4     1 C8
CONECT      H5     1 C7
CONECT      H6     1 N5
CONECT      H7     1 C1'
CONECT      H8     1 C5'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H12    1 C4'
CONECT      H13    1 O4'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
END   
HET    B0W             42
HETNAM     B0W 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)
HETNAM   2 B0W -3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-y
HETNAM   3 B0W l]benzoic acid
FORMUL      B0W    C15 H17 N3 O7

RESIDUE   B0X     51
CONECT      C1     3 C2   C6   O25
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C26
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C8   N11  C14
CONECT      C8     3 C7   N9   C13
CONECT      N9     3 C8   C10  C23
CONECT      C10    3 N9   N11  C24
CONECT      N11    2 C7   C10
CONECT      C12    3 C13  C15  O22
CONECT      C13    3 C8   C12  H5
CONECT      C14    3 C7   C15  H6
CONECT      C15    3 C12  C14  H7
CONECT      C16    3 C17  C21  H8
CONECT      C17    3 C16  N18  C29
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C30
CONECT      C20    3 C19  C21  O22
CONECT      C21    3 C16  C20  H9
CONECT      O22    2 C12  C20
CONECT      C23    4 N9   H10  H11  H12
CONECT      C24    4 C10  O25  H13  H14
CONECT      O25    2 C1   C24
CONECT      C26    3 C3   O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H15
CONECT      C29    4 C17  H16  H17  H18
CONECT      C30    4 C19  H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 O28
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
END   
HET    B0X             51
HETNAM     B0X 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidaz
HETNAM   2 B0X ol-2-yl]methoxy]benzoic acid
FORMUL      B0X    C23 H21 N3 O4

RESIDUE   B0Y     32
CONECT      N1     3 C7   C8   H1
CONECT      N3     3 N2   C11  C12
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   S1
CONECT      C7     3 N1   C6   O1
CONECT      C8     4 N1   C9   H4   H5
CONECT      C10    3 C9   N2   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     3 C4   C2   S1
CONECT      S1     2 C6   C3
CONECT      O1     1 C7
CONECT      C9     3 C8   C10  C11
CONECT      N2     2 N3   C10
CONECT      C11    3 N3   C9   H12
CONECT      C12    4 N3   H13  H14  H15
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
END   
HET    B0Y             32
HETNAM     B0Y 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-
HETNAM   2 B0Y carboxamide
FORMUL      B0Y    C12 H15 N3 O1 S1

RESIDUE   B0Z     42
CONECT      C1     3 N5   N2   C1'
CONECT      C4     3 C6   N5   N3
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H1
CONECT      F13    1 C12
CONECT      C12    4 F13  F14  F15  C9
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      C9     3 C12  C8   C10
CONECT      C8     3 C9   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C10    3 C11  C9   H4
CONECT      N5     3 C1   C4   H5
CONECT      N3     2 C4   N2
CONECT      N2     2 C1   N3
CONECT      C1'    4 C1   C2'  O5'  H6
CONECT      C2'    4 C1'  O2'  C3'  H7
CONECT      O2'    2 C2'  H8
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H9
CONECT      C6'    4 C5'  O6'  H10  H11
CONECT      O6'    2 C6'  H12
CONECT      C4'    4 C5'  O4'  C3'  H13
CONECT      O4'    2 C4'  H14
CONECT      C3'    4 C2'  C4'  O3'  H15
CONECT      O3'    2 C3'  H16
CONECT      H1     1 C11
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 N5
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C5'
CONECT      H10    1 C6'
CONECT      H11    1 C6'
CONECT      H12    1 O6'
CONECT      H13    1 C4'
CONECT      H14    1 O4'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
END   
HET    B0Z             42
HETNAM     B0Z (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-
HETNAM   2 B0Z [4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]ox
HETNAM   3 B0Z ane-3,4,5-triol
FORMUL      B0Z    C15 H16 F3 N3 O5

RESIDUE   B10     83
CONECT      N1     3 C2   C24  HN1
CONECT      C2     3 N1   C10  C55
CONECT      C10    3 C2   C12  H10
CONECT      C12    3 C10  C19  C14
CONECT      C55    3 C2   C18  O3
CONECT      C18    3 C55  C19  N2
CONECT      C19    3 C12  C18  H19
CONECT      O3     2 C55  C13
CONECT      C13    4 O3   H13 H13A H13B
CONECT      C14    4 C12  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C24    3 N1   O1   N4
CONECT      O1     1 C24
CONECT      N4     3 C24  C25  HN4
CONECT      C25    3 N4   C4   C8
CONECT      C4     3 C25  C5   C26
CONECT      C5     3 C4   C6   C29
CONECT      C6     3 C5   C30  C11
CONECT      C26    3 C4   C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C5   C28  H29
CONECT      C30    3 C6   C8   H30
CONECT      C8     3 C25  C30  H8
CONECT      C11    3 C6   C1   C9
CONECT      C1     3 C11  C33  H1
CONECT      C33    3 C1   C7   H33
CONECT      C7     3 C33  N3   C3
CONECT      N3     2 C7   C9
CONECT      C9     3 C11  N3   H9
CONECT      N2     3 C18  S1   HN2
CONECT      S1     4 N2   O6   O7   C23
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      C23    4 S1   H23 H23A H23B
CONECT      C3     4 C7   N5   H3   H3A
CONECT      N5     3 C3   C31  C20
CONECT      C31    4 N5   C21  H31 H31A
CONECT      C20    4 N5   C32  H20 H20A
CONECT      C21    4 C31  O2   H21 H21A
CONECT      C32    4 C20  O2   H32 H32A
CONECT      O2     2 C21  C32
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      HN4    1 N4
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H33    1 C33
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    B10             83
HETNAM     B10 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmeth
HETNAM   2 B10 yl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}
HETNAM   3 B10 methanesulfonamide
FORMUL      B10    C33 H39 N5 O5 S1

RESIDUE   B11     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      C8     4 C5   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  S16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      S16    4 N13  N17  O18  O19
CONECT      N17    3 S16  C20  H17
CONECT      O18    1 S16
CONECT      O19    1 S16
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C22  C27
CONECT      C27    3 O26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F1
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      F1     1 C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    B11             59
HETSYN     B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)P
HETSYN   2 B11 IPERIDINE-1-SULFONAMIDE
HETNAM     B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO
HETNAM   2 B11 ]PIPERIDINE-1-SULFONAMIDE
FORMUL      B11    C24 H26 F1 N3 O4 S1

RESIDUE   B12    180
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18  H91
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT      H91    1 C19
END   
HET    B12            180
HETNAM     B12 COBALAMIN
FORMUL      B12    C62 H89 Co1 N13 O14 P1 2+

RESIDUE   B13    178
CONECT      O5     1 P
CONECT      P      4 O5   O4   O2   O3
CONECT      O4     2 P    HO4
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C4R  C2R  H3R
CONECT      C4R    4 C3R  C5R  O6R  H4R
CONECT      C5R    4 C4R  O8R  H5R  H1
CONECT      O8R    2 C5R HO8R
CONECT      O6R    2 C4R  C1R
CONECT      C1R    4 O6R  N1B  C2R  H1R
CONECT      N1B    3 C1R  C2B  C8B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 N3B  C4B  C8B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  O5B  C6B
CONECT      O5B    2 C5B HO5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2R    4 C3R  C1R  O7R  H2R
CONECT      O7R    2 C2R HO7R
CONECT      O3     2 P    C2P
CONECT      C2P    4 O3   C3P  C1P  H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      C1P    4 C2P  N59 H1P1 H1P2
CONECT      N59    3 C1P  C57 HN59
CONECT      C57    3 N59  O58  C56
CONECT      O58    1 C57
CONECT      C56    4 C57  C55 H561 H562
CONECT      C55    4 C56  C17 H551 H552
CONECT      C17    4 C55  C54  C18  C16
CONECT      C54    4 C17 H541 H542 H543
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 H621 H622
CONECT      O63    1 C61
CONECT      C19    4 C18  C1   N24  H19
CONECT      C1     4 C19  C2   C20  N21
CONECT      C2     4 C1   C3   C26  C25
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     4 C3   C5   N21  H4
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 H331 H332
CONECT      O34    1 C32
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  N29  O28
CONECT      N29    3 C27 H291 H292
CONECT      O28    1 C27
CONECT      C25    4 C2  H251 H252 H253
CONECT      C20    4 C1  H201 H202 H203
CONECT      N21    3 C1   C4   CO
CONECT      N24    3 C19  CO   C16
CONECT      CO     4 N21  N24  N23  N22
CONECT      C16    4 C17  N24  C15  H16
CONECT      C15    3 C16  C53  C14
CONECT      C53    4 C15 H531 H532 H533
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 CO   C14  C11
CONECT      C13    4 C14  C48  C12  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  N52  O51
CONECT      N52    3 C50 H521 H522
CONECT      O51    1 C50
CONECT      C12    4 C13  C46  C47  C11
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C11    4 N23  C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N22  C8
CONECT      N22    3 CO   C9   C6
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  N45  O44
CONECT      N45    3 C43 H451 H452
CONECT      O44    1 C43
CONECT      C7     4 C8   C6   C36  C37
CONECT      C6     3 C5   N22  C7
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
xxCONECT      HO4    1 O4
CONECT      H3R    1 C3R
CONECT      H5R    1 C5R
CONECT     HO8R    1 O8R
CONECT      H1R    1 C1R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HO5B    1 O5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H2R    1 C2R
CONECT     HO7R    1 O7R
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     HN59    1 N59
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H16    1 C16
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H4R    1 C4R
CONECT      H1     1 C5R
END   
HET    B13            178
HETNAM     B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
FORMUL      B13    C60 H88 Co1 N13 O15 P1

RESIDUE   B14     44
CONECT      C1     3 C2   C8A  F10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  F9
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  N6   N18
CONECT      N6     2 C5   C7
CONECT      C7     4 N6   N8   C11  C15
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 C1   C4A  N8
CONECT      F9     1 C4
CONECT      F10    1 C1
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C7   C14 H151 H152
CONECT      C16    3 N13  O17  C19
CONECT      O17    1 C16
CONECT      N18    3 C5  H181 H182
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    B14             44
HETSYN     B14 AR-C102222
HETNAM     B14 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPER
HETNAM   2 B14 IDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
FORMUL      B14    C19 H16 F2 N6 O1

RESIDUE   B15     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      C16    3 C14  C15  H16
CONECT      C10    3 C13  N9   O10
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C10  C11  C14
CONECT      C14    3 C16  C13  H14
CONECT      C15    3 C16  C12  C17
CONECT      C17    4 C15  N18 H171 H172
CONECT      C19    4 C20  N18 H191 H192
CONECT      C20    3 C19  O3   O5
CONECT      C21    4 C22  N18 H211 H212
CONECT      C22    3 C21  O4   O6
CONECT      N1     3 S   HN11 HN12
CONECT      N9     3 C8   C10  HN9
CONECT      N18    3 C17  C19  C21
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O10    1 C10
CONECT      O3     2 C20  CU
CONECT      O4     2 C22  CU
CONECT      O5     1 C20
CONECT      O6     1 C22
CONECT      S      4 C4   N1   O1   O2
CONECT      CU     2 O3   O4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN9    1 N9
END   
HET    B15             53
HETNAM     B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CAR
HETNAM   2 B15 BONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
FORMUL      B15    C20 H21 Cu1 N3 O7 S1

RESIDUE   B16     34
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      P'     4 O1   O1X  O2X  O3X
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 P'   C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 P    C6
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O1X    2 P'  HO1X
CONECT      O2X    1 P'
CONECT      O3X    2 P'  HO3X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
xxCONECT     HO1X    1 O1X
xxCONECT     HO3X    1 O3X
END   
HET    B16             34
HETSYN     B16 1,6-di-O-phosphono-beta-D-glucose; 1,6-di-O-phosphono-D
HETSYN   2 B16 -glucose; 1,6-di-O-phosphono-glucose
HETNAM     B16 1,6-di-O-phosphono-beta-D-glucopyranose
FORMUL      B16    C6 H14 O12 P2

RESIDUE   B17     54
CONECT      S      4 N    O1   O2   C4
CONECT      N      3 S    HN1  HN2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C8  H152 H153
CONECT      C8     4 C15  N1   H81  H82
CONECT      N1     3 C8   C11  C16
CONECT      C11    4 N1   C14 H111 H112
CONECT      C14    3 C11  O3   O4
CONECT      O3     2 C14  CU1
CONECT      O4     1 C14
CONECT      C16    4 N1   C17 H161 H162
CONECT      C17    3 C16  O5   O6
CONECT      O5     2 C17  CU1
CONECT      O6     1 C17
CONECT      CU1    2 O3   O5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    B17             54
HETNAM     B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL
HETNAM   2 B17 ]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO
HETNAM   3 B17 ~13~}COPPER
FORMUL      B17    C17 H23 Cu1 N3 O9 S1

RESIDUE   B18     55
CONECT      C01    3 C02  C06  C15
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C03  C08  C10
CONECT      C08    3 C07  N09  C13
CONECT      N09    3 C04  C08 HN09
CONECT      C10    4 C07  C11  C31  H10
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 C08  N12  O14
CONECT      O14    1 C13
CONECT      C15    3 C01  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  S19  N22
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H20
CONECT      C21    3 C20  N22  C23
CONECT      N22    2 C18  C21
CONECT      C23    3 C21  N24  O25
CONECT      N24    3 C23  C26 HN24
CONECT      O25    1 C23
CONECT      C26    4 N24  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      C31    4 C10 H311 H312 H313
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT     HN24    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    B18             55
HETNAM     B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3
HETNAM   2 B18 -THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BET
HETNAM   3 B18 A-CARBOLINE-6-CARBOXAMIDE
FORMUL      B18    C21 H24 N6 O3 S1

RESIDUE   B19     44
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 C11  C12  O3   O4
CONECT      C12    4 C10 H121 H122 H123
CONECT      O3     2 C10  C2
CONECT      O4     2 C10  C3
CONECT      C3     4 O4   C4   C2   H3
CONECT      C4     4 C3   O5   C5   H4
CONECT      O5     2 C4   C7
CONECT      C7     4 O5   C8   C9   O6
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      O6     2 C7   C5
CONECT      C5     4 C4   O6   C6   H5
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   C2
CONECT      C2     4 O3   C3   O2   C1
CONECT      C1     4 C2   N2   H11  H12
CONECT      N2     3 C1   S1   HN2
CONECT      S1     4 N2   O7   O8   N1
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    B19             44
HETNAM     B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH
HETNAM   2 B19 -BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFA
HETNAM   3 B19 MIDE
FORMUL      B19    C12 H22 N2 O7 S1

RESIDUE   B1A     31
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C3   H5
CONECT      C10    3 C9   C11  H6
CONECT      C13    3 C12  C14  H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 N1   C1   O1
CONECT      O1     1 C2
CONECT      C3     3 N1   C4   C8
CONECT      N2     3 C6   C9   H11
CONECT      C9     3 C10  N2   C14
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C9   H14
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N2
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C14
END   
HET    B1A             31
HETNAM     B1A ~{N}-(4-phenylazanylphenyl)ethanamide
FORMUL      B1A    C14 H14 N2 O1

RESIDUE   B1B     41
CONECT      CL1    1 CG1
CONECT      CG1    3 CL1  CD1  CB
CONECT      CD1    3 CG1  C3   H1
CONECT      C3     3 CD1  C4   H2
CONECT      C4     3 C3   CG2  H3
CONECT      CG2    3 C4   CB   H4
CONECT      CB     3 CG1  CG2  CA
CONECT      CA     4 CB   N    H5   H6
CONECT      N      3 CA   C8   H7
CONECT      C8     3 N    O    N2
CONECT      O      1 C8
CONECT      N2     3 C8   C9   H8
CONECT      C9     4 N2   C10  C14  H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  C13  H12
CONECT      C12    4 C11  H13  H14  H15
CONECT      C13    4 C11  H16  H17  H18
CONECT      C14    3 C9   O2   N3
CONECT      O2     1 C14
CONECT      N3     3 C14  O3   H19
CONECT      O3     2 N3   H20
CONECT      H1     1 CD1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 CG2
CONECT      H5     1 CA
CONECT      H6     1 CA
CONECT      H7     1 N
CONECT      H8     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 N3
CONECT      H20    1 O3
END   
HET    B1B             41
HETNAM     B1B (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-
HETNAM   2 B1B N-oxidanyl-pentanamide
FORMUL      B1B    C14 H20 Cl1 N3 O3

RESIDUE   B1C     39
CONECT      O1     1 C4
CONECT      C4     3 O1   O2   N
CONECT      O2     2 C4   CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H1   H2   H3
CONECT      C2     4 CT   H4   H5   H6
CONECT      C3     4 CT   H7   H8   H9
CONECT      N      3 C4   CA   H10
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H12
CONECT      CB     4 CA   CG   H13  H14
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H15
CONECT      CD2    3 CG   CE2  H16
CONECT      CE1    3 CD1  CZ   H17
CONECT      CE2    3 CD2  CZ   H18
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H19
CONECT      OXT    1 C
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 O
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CD1
CONECT      H16    1 CD2
CONECT      H17    1 CE1
CONECT      H18    1 CE2
CONECT      H19    1 OH
END   
HET    B1C             39
HETSYN     B1C BOC-TYR
HETNAM     B1C N-(tert-butoxycarbonyl)-L-tyrosine
FORMUL      B1C    C14 H19 N1 O5

RESIDUE   B1E     59
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   N8   O11
CONECT      N8     3 C7   C9   C33
CONECT      C9     3 N8   N10  H4
CONECT      N10    2 C2   C9
CONECT      O11    1 C7
CONECT      N12    3 C5   C13  H5
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  N20
CONECT      C18    3 C13  C17  H8
CONECT      C19    4 C14  H9   H10  H11
CONECT      N20    3 C17  C21  H12
CONECT      C21    3 N20  C22  O23
CONECT      C22    3 C21  C24  C28
CONECT      O23    1 C21
CONECT      C24    3 C22  C25  H13
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C22  C27  H16
CONECT      C29    4 C25  C30  C31  C32
CONECT      C30    2 C29  N34
CONECT      C31    4 C29  H17  H18  H19
CONECT      C32    4 C29  H20  H21  H22
CONECT      C33    4 N8   H23  H24  H25
CONECT      N34    1 C30
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 N20
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
END   
HET    B1E             59
HETNAM     B1E 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3
HETNAM   2 B1E ,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
FORMUL      B1E    C27 H25 N5 O2

RESIDUE   B1F     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B1F             24
HETNAM     B1F PHENYLALANINE BORONIC ACID
FORMUL      B1F    C8 H12 B1 N1 O2

RESIDUE   B1H     42
CONECT      C1A    3 N2   N5   C1
CONECT      C4A    3 C6A  N3   N5
CONECT      C6A    3 C4A  C7   C11
CONECT      N2     3 C1A  N3   H1A
CONECT      C8     3 C9   C7   H2A
CONECT      N3     2 C4A  N2
CONECT      C9     3 C8   N12  C10
CONECT      C7     3 C6A  C8   H3A
CONECT      O13    2 N12  H17
CONECT      N12    3 C9   O13  O14
CONECT      O14    1 N12
CONECT      C10    3 C9   C11  H4A
CONECT      C11    3 C6A  C10  H5A
CONECT      N5     2 C1A  C4A
CONECT      C1     4 C1A  O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1A    1 N2
CONECT      H2A    1 C8
CONECT      H3A    1 C7
CONECT      H4A    1 C10
CONECT      H5A    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H17    1 O13
END   
HET    B1H             42
HETSYN     B1H [4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl
HETSYN   2 B1H )-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-
HETSYN   3 B1H yl]phenyl  ]-oxidanyl-oxidanylidene-azanium
HETNAM     B1H (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}
HETNAM   2 B1H -1H-1,2,4-triazol-5-yl)-D-glucitol
FORMUL      B1H    C14 H17 N4 O7 1+

RESIDUE   B1I     50
CONECT      F      1 C9
CONECT      C9     3 F    C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C6   H2
CONECT      C6     3 C7   C5   H3
CONECT      C10    3 C9   C5   H4
CONECT      C5     3 C6   C10  N
CONECT      N      3 C5   C4   C3
CONECT      C4     4 N    C    H5   H6
CONECT      C      4 C4   C1   H7   H8
CONECT      C3     4 N    C2   H9   H10
CONECT      C2     4 C3   C1   N1   H11
CONECT      C1     4 C    C2   H12  H13
CONECT      N1     3 C2   C11  H14
CONECT      C11    3 N1   N3   C12
CONECT      N3     2 C11  C14
CONECT      C14    3 N3   N2   H15
CONECT      N2     2 C14  C13
CONECT      C13    3 N2   C12  N4
CONECT      C12    3 C11  C13  H16
CONECT      N4     3 C13  C18  C15
CONECT      C18    4 N4   C17  H17  H18
CONECT      C17    4 C18  O    H19  H20
CONECT      O      2 C17  C16
CONECT      C16    4 O    C15  H21  H22
CONECT      C15    4 N4   C16  H23  H24
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 N1
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 C15
END   
HET    B1I             50
HETNAM     B1I N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-
HETNAM   2 B1I 4-yl)pyrimidin-4-amine
FORMUL      B1I    C19 H24 F1 N5 O1

RESIDUE   B1J     22
CONECT      N1     3 N3   C6   C7
CONECT      N3     2 N1   N2
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N1   C5   C1
CONECT      C7     3 N1   C8   H3
CONECT      C8     3 C7   N2   C9
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C4   C2   CL1
CONECT      N2     2 N3   C8
CONECT      C9     4 C8   O1   H6   H7
CONECT      O1     2 C9   H8
CONECT      CL1    1 C3
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 O1
END   
HET    B1J             22
HETNAM     B1J [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
FORMUL      B1J    C9 H8 Cl1 N3 O1

RESIDUE   B1K     43
CONECT      C1     3 N2   N5   C1'
CONECT      C4     3 C6   N3   N5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H1
CONECT      N3     3 C4   N2   H2
CONECT      N2     2 C1   N3
CONECT      C13    4 O12  H3   H4   H5
CONECT      O12    2 C13  C9
CONECT      C9     3 O12  C10  C8
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C6   C10  H7
CONECT      C8     3 C7   C9   H8
CONECT      N5     2 C1   C4
CONECT      C1'    4 C1   O5'  C2'  H9
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H10
CONECT      C6'    4 C5'  O6'  H11  H12
CONECT      O6'    2 C6'  H13
CONECT      C4'    4 C5'  O4'  C3'  H14
CONECT      O4'    2 C4'  H15
CONECT      C3'    4 C4'  O3'  C2'  H16
CONECT      O3'    2 C3'  H17
CONECT      C2'    4 C1'  C3'  O2'  H18
CONECT      O2'    2 C2'  H19
CONECT      H1     1 C7
CONECT      H2     1 N3
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C8
CONECT      H9     1 C1'
CONECT      H10    1 C5'
CONECT      H11    1 C6'
CONECT      H12    1 C6'
CONECT      H13    1 O6'
CONECT      H14    1 C4'
CONECT      H15    1 O4'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      H18    1 C2'
CONECT      H19    1 O2'
END   
HET    B1K             43
HETSYN     B1K JLH270
HETNAM     B1K (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-
HETNAM   2 B1K (4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-
HETNAM   3 B1K triol
FORMUL      B1K    C15 H19 N3 O6

RESIDUE   B1L     49
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C8   N13 H141 H142
CONECT      O9     2 C9   C15
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O19    2 C19  H19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 O19
END   
HET    B1L             49
HETSYN     B1L BALANOL ANALOG 1
HETNAM     B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOAT
HETNAM   2 B1L E
FORMUL      B1L    C20 H22 N2 O5

RESIDUE   B1M    177
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C6B  O5M
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C8B  C6B  H7B
CONECT      O5M    2 C5B  C5O
CONECT      C5O    4 O5M HO51 HO52 HO53
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT     HO51    1 C5O
CONECT     HO52    1 C5O
CONECT     HO53    1 C5O
END   
HET    B1M            177
HETSYN     B1M FACTOR IIIM
HETNAM     B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE
FORMUL      B1M    C61 H86 Co1 N13 O15 P1 3+

RESIDUE   B1N     40
CONECT      O5     2 C5   C1
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   C1A  H1
CONECT      C8     3 C9   C7   H9
CONECT      C6A    3 C4A  C11  C7
CONECT      N2     3 N3   C1A  H10
CONECT      N3     2 N2   C4A
CONECT      C4A    3 C6A  N3   N5
CONECT      C11    3 C6A  C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      C9     3 C8   C10  O12
CONECT      O12    2 C9   H13
CONECT      C7     3 C8   C6A  H14
CONECT      N5     2 C4A  C1A
CONECT      C1A    3 C1   N2   N5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 O12
CONECT      H14    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    B1N             40
HETSYN     B1N (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-
HETSYN   2 B1N (4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-
HETSYN   3 B1N triol
HETNAM     B1N (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol
FORMUL      B1N    C14 H17 N3 O6

RESIDUE   B1O     51
CONECT      O1     2 C2   C23
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C7   F30
CONECT      C4     3 C5   C6   H1
CONECT      C5     3 C2   C4   H2
CONECT      C6     3 C4   C7   N10
CONECT      C7     3 C3   C6   N8
CONECT      N8     3 C7   C9   C13
CONECT      C9     3 N8   N10  C11
CONECT      N10    2 C6   C9
CONECT      C11    4 C9   O12  H3   H4
CONECT      O12    2 C11  C14
CONECT      C13    4 N8   H5   H6   H7
CONECT      C14    3 O12  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H11
CONECT      C20    3 C18  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  H12
CONECT      C23    3 O1   C24  C26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C28  H14
CONECT      C26    3 C23  N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 C25  N27  C29
CONECT      C29    4 C28  H15  H16  H17
CONECT      F30    1 C3
CONECT      C31    4 C26  H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 O22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
END   
HET    B1O             51
HETNAM     B1O 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methy
HETNAM   2 B1O l-benzimidazol-2-yl]methoxy]benzoic acid
FORMUL      B1O    C23 H20 F1 N3 O4

RESIDUE   B1P     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    B1P             24
HETSYN     B1P ABASIC DEOXYRIBOSE
HETNAM     B1P 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE
FORMUL      B1P    C5 H11 O7 P1

RESIDUE   B1Q     55
CONECT      N1     3 C2   C5   C13
CONECT      C2     4 N1   C7   C9   H2
CONECT      N3     3 C4   C7   C17
CONECT      C4     4 N3   C6   C8   H4
CONECT      C5     3 N1   C16  O19
CONECT      C6     3 C4   C10  C11
CONECT      C7     4 C2   N3   H7   H7A
CONECT      C8     4 C4   C9   H8   H8A
CONECT      C9     4 C2   C8   N21  H9
CONECT      C10    3 C6   C14  C20
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11  C15  O22
CONECT      C13    4 N1   C18  H13 H13A
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C12  C14  O23
CONECT      C16    4 C5   C18  H16 H16A
CONECT      C17    4 N3   C20  H17 H17A
CONECT      C18    4 C13  C16  C25  H18
CONECT      O19    1 C5
CONECT      C20    4 C10  C17  H20 H20A
CONECT      N21    3 C9  HN21 HN2A
CONECT      O22    2 C12  C27
CONECT      O23    2 C15  C26
CONECT      F24    1 C25
CONECT      C25    4 C18  F24  H25 H25A
CONECT      C26    4 O23  H26 H26A H26B
CONECT      C27    4 O22  H27 H27A H27B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    B1Q             55
HETNAM     B1Q (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,1
HETNAM   2 B1Q 1b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluor
HETNAM   3 B1Q omethyl)pyrrolidin-2-one
FORMUL      B1Q    C20 H28 F1 N3 O3

RESIDUE   B1R     42
CONECT      N1     3 C3   C5   H1
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H2
CONECT      N2     3 C3   C4   H3
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H4
CONECT      C5     4 N1   C4   C6   H5
CONECT      C6     4 S1   C5   H6   H7
CONECT      C7     4 C2   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    3 C10  O12  C17
CONECT      O12    1 C11
CONECT      C14    3 RU1  C15  C18
CONECT      C15    3 RU1  C14  C16
CONECT      C16    3 RU1  C15  C17
CONECT      C17    4 RU1  C11  C16  C18
CONECT      C18    3 RU1  C14  C17
CONECT      C19    3 RU1  C20  C23
CONECT      C20    3 RU1  C19  C21
CONECT      C21    3 RU1  C20  C22
CONECT      C22    4 RU1  C21  C23  H16
CONECT      C23    3 RU1  C19  C22
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C22
END   
HET    B1R             42
HETSYN     B1R biotinylruthenocene
HETNAM     B1R [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[
HETNAM   2 B1R (3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-
HETNAM   3 B1R yl]pentanoyl}cyclopentadienyl]ruthenium
FORMUL      B1R    C20 H16 N2 O2 Ru1 S1

RESIDUE   B1S     64
CONECT      C7     4 O8   C1   H1   H2
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      N11    3 C9   C12  H8
CONECT      C12    4 N11  C17  C13  H9
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  C16  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      C16    4 C14  H16  H17  H18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  O22  H21  S1
CONECT      O22    2 C21  H23
CONECT      C24    4 C20  C25  H24  H25
CONECT      C25    4 C24  C26  C29  H26
CONECT      C26    4 C25  C27  H27  H28
CONECT      C27    4 C26  N28  H29  H30
CONECT      N28    3 C27  C29  H31
CONECT      C29    3 C25  N28  O30
CONECT      O30    1 C29
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 O22
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 N28
CONECT      S1     4 C21  O1   O3   O2
CONECT      O1     1 S1
CONECT      O3     1 S1
CONECT      O2     2 S1   H22
CONECT      H22    1 O2
END   
HET    B1S             64
HETNAM     B1S (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-h
HETNAM   2 B1S ydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic 
HETNAM   3 B1S acid
FORMUL      B1S    C21 H31 N3 O8 S1

RESIDUE   B1T     25
CONECT      OAA    2 CAP HOAA
CONECT      CAP    3 OAA  CAN  CAR
CONECT      CAN    3 CAP CLAE  CAG
CONECT     CLAE    1 CAN
CONECT      CAG    3 CAN  CAL  HAG
CONECT      CAL    3 CAG CLAC  CAI
CONECT     CLAC    1 CAL
CONECT      CAI    3 CAL  CAR  HAI
CONECT      CAR    3 CAP  CAI  SAK
CONECT      SAK    2 CAR  CAS
CONECT      CAS    3 SAK  CAJ  CAQ
CONECT      CAJ    3 CAS  CAM  HAJ
CONECT      CAM    3 CAJ CLAD  CAH
CONECT     CLAD    1 CAM
CONECT      CAH    3 CAM  CAO  HAH
CONECT      CAO    3 CAH CLAF  CAQ
CONECT     CLAF    1 CAO
CONECT      CAQ    3 CAS  CAO  OAB
CONECT      OAB    2 CAQ HOAB
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HOAB    1 OAB
END   
HET    B1T             25
HETNAM     B1T 2,2'-sulfanediylbis(4,6-dichlorophenol)
FORMUL      B1T    C12 H6 Cl4 O2 S1

RESIDUE   B1U     51
CONECT      O8     1 N7
CONECT      N7     3 O8   O9   C13
CONECT      O9     1 N7
CONECT      C13    3 N7   C14  C12
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C12  H4
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C12  O7   N6
CONECT      O7     1 C11
CONECT      N6     3 C11  SAT  H5
CONECT      SAT    4 N6   O5   O6   O4
CONECT      O5     1 SAT
CONECT      O6     1 SAT
CONECT      O4     2 SAT  C10
CONECT      C10    4 O4   C9   H6   H7
CONECT      C9     4 C10  O1   C8   H8
CONECT      O1     2 C9   C6
CONECT      C8     4 C9   O2   C7   H9
CONECT      O2     2 C8   H10
CONECT      C7     4 C8   O3   C6   H11
CONECT      O3     2 C7   H12
CONECT      C6     4 O1   C7   N5   H13
CONECT      N5     3 C6   C5   C2
CONECT      C5     3 N5   N4   H14
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   C4
CONECT      C2     3 N5   C3   N2
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1   H15
CONECT      N1     2 C1   C4
CONECT      C4     3 C3   N1   N3
CONECT      N3     3 C4   H16  H17
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 N6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 O2
CONECT      H11    1 C7
CONECT      H12    1 O3
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C1
CONECT      H16    1 N3
CONECT      H17    1 N3
END   
HET    B1U             51
HETNAM     B1U 5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
FORMUL      B1U    C17 H17 N7 O9 S1

RESIDUE   B1V     35
CONECT      F27    1 C24
CONECT      C24    4 F27  F25  F26  C9
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C9     3 C24  N11  C7
CONECT      N11    2 C9   C1
CONECT      C7     3 C9   C5   H7
CONECT      C5     3 C7   O13  N3
CONECT      O13    2 C5   H13
CONECT      N3     2 C5   C1
CONECT      C1     3 N11  N3   S14
CONECT      S14    2 C1   C15
CONECT      C15    4 S14  C16 H151 H152
CONECT      C16    3 C15  O23  N17
CONECT      O23    1 C16
CONECT      N17    3 C16  C18  C22
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    B1V             35
HETSYN     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHY
HETSYN   2 B1V L)PYRIMIDIN-4(1H)-ONE
HETNAM     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROM
HETNAM   2 B1V ETHYL)PYRIMIDIN-4-OL
FORMUL      B1V    C12 H14 F3 N3 O2 S1

RESIDUE   B1W     41
CONECT      C1     3 C1'  N5   N2
CONECT      C4     3 C6   N5   N3
CONECT      C6     3 C4   C11  C7
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C6   C10  H2
CONECT      O4'    2 C4'  H3
CONECT      C4'    4 O4'  C5'  C3'  H4
CONECT      C5'    4 C4'  C6'  O5'  H5
CONECT      C6'    4 C5'  O6'  H6   H7
CONECT      O6'    2 C6'  H8
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 C1   C2'  O5'  H13
CONECT      O5'    2 C5'  C1'
CONECT      N5     3 C1   C4   H14
CONECT      N3     2 C4   N2
CONECT      N2     2 C1   N3
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C10  C8   N12
CONECT      N12    3 C9   H17  H18
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 O4'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C6'
CONECT      H7     1 C6'
CONECT      H8     1 O6'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 N5
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 N12
CONECT      H18    1 N12
END   
HET    B1W             41
HETNAM     B1W (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~
HETNAM   2 B1W {H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-tr
HETNAM   3 B1W iol
FORMUL      B1W    C14 H18 N4 O5

RESIDUE   B1X     50
CONECT      C1     3 C2   N2   N5
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   N1   N7
CONECT      C4     3 N5   N6   H1
CONECT      N1     2 C3   C18
CONECT      N2     2 C1   C18
CONECT      N3     1 C5
CONECT      C5     2 N3   C6
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C11  H7
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  O1   N4
CONECT      O1     1 C12
CONECT      N4     3 C12  S1   H11
CONECT      S1     4 N4   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 S1   C13
CONECT      C13    4 O4   C14  H12  H13
CONECT      C14    4 C13  O5   C15  H14
CONECT      O5     2 C14  C17
CONECT      C15    4 C14  O6   C16  H15
CONECT      O6     2 C15  H16
CONECT      C16    4 C15  O7   C17  H17
CONECT      O7     2 C16  H18
CONECT      C17    4 O5   C16  N5   H19
CONECT      N5     3 C1   C4   C17
CONECT      N6     2 C2   C4
CONECT      C18    3 N1   N2   H20
CONECT      N7     3 C3   H21  H22
CONECT      H1     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N4
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 O6
CONECT      H17    1 C16
CONECT      H18    1 O7
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 N7
CONECT      H22    1 N7
END   
HET    B1X             50
HETNAM     B1X 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
FORMUL      B1X    C18 H17 N7 O7 S1

RESIDUE   B1Y     29
CONECT      N19    3 C20  H19  H2
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  O22  H21  S1
CONECT      O22    2 C21  H23
CONECT      C24    4 C20  C25  H24  H25
CONECT      C25    4 C24  C26  C29  H26
CONECT      C26    4 C25  C27  H27  H28
CONECT      C27    4 C26  N28  H29  H30
CONECT      N28    3 C27  C29  H31
CONECT      C29    3 C25  N28  O30
CONECT      O30    1 C29
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 O22
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 N28
CONECT      S1     4 C21  O3   O1   O2
CONECT      O3     1 S1
CONECT      O1     1 S1
CONECT      O2     2 S1   H35
CONECT      H35    1 O2
CONECT      H2     1 N19
END   
HET    B1Y             29
HETNAM     B1Y (1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]
HETNAM   2 B1Y propane-1-sulfonic acid
FORMUL      B1Y    C7 H14 N2 O5 S1

RESIDUE   B1Z    210
CONECT      P      4 O2P  O3P  O4P  O5P
CONECT      C1     4 C2   C19  C20  N21
CONECT      C2     4 C1   C3   C25  C26
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   C35
CONECT      C6     3 C5   C7   N22
CONECT      C7     4 C6   C8   C36  C37
CONECT      C8     4 C7   C9   C41  H8
CONECT      C9     3 C8   C10  N22
CONECT      N0A    3 C6A HN0A HN0B
CONECT      C0B    4 C5B  H0B H0BA H0BB
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C11  C13  C46  C47
CONECT      C13    4 C12  C14  C48  H13
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  C16  C53
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C16  C18  C54  C55
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C1   C18  N24 H101
CONECT      C1A    4 C2A  O6A  N9A  H1A
CONECT      N1A    2 C2C  C6A
CONECT      C1B    4 C6B  H1B H1BA H1BB
CONECT      N1B    3 C1R  C2B  C8B
CONECT      C1P    4 C2P  N59  H1P H1PA
CONECT      C1R    4 N1B  C2R  O6R  H1R
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 HN29 HN2A
CONECT      C2A    4 C1A  C3A  O7A  H2A
CONECT      C2B    3 N1B  N3B  H2B
CONECT      C2C    3 N1A  N3A  H2C
CONECT      C2P    4 C1P  C3P  O3P  H2P
CONECT      O2P    2 P    C3R
CONECT      C2R    4 C1R  C3R  O7R  H2R
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32 HN34 HN3A
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      C3A    4 C2A  C4A  O8A  H3A
CONECT      N3A    2 C2C  C4D
CONECT      N3B    3 CO   C2B  C9B
CONECT      C3P    4 C2P  H3P H3PA H3PB
CONECT      O3P    2 P    C2P
CONECT      C3R    4 O2P  C2R  C4R  H3R
CONECT      N40    3 C38 HN40 HN4A
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 HN45 HN4B
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C4A    4 C3A  C5A  O6A  H4A
CONECT      C4B    3 C5B  C9B  H4B
CONECT      C4D    3 N3A  C5E  N9A
CONECT      O4P    2 P   H102
CONECT      C4R    4 C3R  C5R  O6R  H4R
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 HN52 HN5A
CONECT      C53    4 C15  H53 H53A H53B
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C55    4 C17  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C1P  C57 HN59
CONECT      C5A    4 CO   C4A H5AA H5AB
CONECT      C5B    3 C0B  C4B  C6B
CONECT      C5E    3 C4D  C6A  N7A
CONECT      O5P    1 P
CONECT      C5R    4 C4R  O8R  H5R H5RA
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  O62  N63
CONECT      O62    1 C61
CONECT      N63    3 C61 HN63 HN6A
CONECT      C6A    3 N0A  N1A  C5E
CONECT      O6A    2 C1A  C4A
CONECT      C6B    3 C1B  C5B  C7B
CONECT      O6R    2 C1R  C4R
CONECT      N7A    2 C5E  C8A
CONECT      O7A    2 C2A HO7A
CONECT      C7B    3 C6B  C8B  H7B
CONECT      O7R    2 C2R HO7R
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 C3A HO8A
CONECT      C8B    3 N1B  C7B  C9B
CONECT      O8R    2 C5R HO8R
CONECT      N9A    3 C1A  C4D  C8A
CONECT      C9B    3 N3B  C4B  C8B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT     HN0A    1 N0A
CONECT     HN0B    1 N0A
CONECT      H0B    1 C0B
CONECT     H0BA    1 C0B
CONECT     H0BB    1 C0B
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H1R    1 C1R
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT      H2C    1 C2C
CONECT      H2P    1 C2P
CONECT      H2R    1 C2R
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H3A    1 C3A
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT     H3PB    1 C3P
CONECT      H3R    1 C3R
CONECT     HN40    1 N40
CONECT     HN4A    1 N40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN45    1 N45
CONECT     HN4B    1 N45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H4R    1 C4R
CONECT     HN52    1 N52
CONECT     HN5A    1 N52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN59    1 N59
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H5R    1 C5R
CONECT     H5RA    1 C5R
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HN63    1 N63
CONECT     HN6A    1 N63
CONECT     HO7A    1 O7A
CONECT      H7B    1 C7B
CONECT     HO7R    1 O7R
CONECT      H8A    1 C8A
CONECT     HO8A    1 O8A
CONECT     HO8R    1 O8R
xxCONECT     H102    1 O4P
CONECT     H101    1 C19
END   
HET    B1Z            210
HETSYN     B1Z Cobamamide
HETNAM     B1Z Adenosylcobalamin
FORMUL      B1Z    C72 H101 Co1 N18 O17 P1

RESIDUE    B2     27
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  F15
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  N6   N14
CONECT      N6     2 C5   C7
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 C1   C4A  N8
CONECT      C9     3 C7   C10  S13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 C9   C12
CONECT      N14    3 C5  H141 H142
CONECT      F15    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    B2              27
HETNAM     B2  (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMI
HETNAM   2 B2  NE
FORMUL      B2     C12 H10 F1 N3 S1

RESIDUE   B20     12
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   B2   H3
CONECT      B2     3 C3   N1   H61
CONECT      N1     3 C6   B2   HN1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H61    1 B2
END   
HET    B20             12
HETSYN     B20 1,2-DIHYDRO-1,2-AZABORINE
HETNAM     B20 1,2-dihydro-1,2-azaborinine
FORMUL      B20    C4 H6 B1 N1

RESIDUE   B21     26
CONECT      CAL    4 OAP HAL1 HAL2 HAL3
CONECT      OAP    2 CAL  CAH
CONECT      CAH    3 OAP  CAK  CAF
CONECT      CAK    3 CAH  CAI  HAK
CONECT      CAI    3 CAK  CAJ  HAI
CONECT      CAJ    3 CAI  CAG  HAJ
CONECT      CAG    3 CAJ  CAF  HAG
CONECT      CAF    3 CAH  CAG  CAB
CONECT      CAB    3 CAF  OAM  CAD
CONECT      OAM    2 CAB  CAA
CONECT      CAD    3 CAB  CAC  HAD
CONECT      CAC    3 CAD  CAA  HAC
CONECT      CAA    3 OAM  CAC  CAE
CONECT      CAE    3 CAA  OAO  OAN
CONECT      OAO    1 CAE
CONECT      OAN    2 CAE HOAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HOAN    1 OAN
END   
HET    B21             26
HETNAM     B21 5-(2-METHOXYPHENYL)-2-FUROIC ACID
FORMUL      B21    C12 H10 O4

RESIDUE   B22     57
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN12 HN11
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H212 H211
CONECT      C22    3 C21  OXA  OXB
CONECT      OXA    1 C22
CONECT      OXB    2 C22  CU
CONECT      C23    4 N20  C24 H231 H232
CONECT      C24    3 C23  OXC  OXD
CONECT      OXC    1 C24
CONECT      OXD    2 C24  CU
CONECT      CU     2 OXB  OXD
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    B22             57
HETNAM     B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO
HETNAM   2 B22 )CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-
HETNAM   3 B22 KAPPAO]COPPER
FORMUL      B22    C21 H22 Cu1 N4 O8 S1

RESIDUE   B23     24
CONECT      OAN    2 CAE HOAN
CONECT      CAE    3 OAN  OAO  CAA
CONECT      OAO    1 CAE
CONECT      CAA    3 CAE  OAM  CAC
CONECT      OAM    2 CAA  CAB
CONECT      CAC    3 CAA  CAD  HAC
CONECT      CAD    3 CAC  CAB  HAD
CONECT      CAB    3 OAM  CAD  CAF
CONECT      CAF    3 CAB  CAG  CAH
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAJ    3 CAG  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAH  HAK
CONECT      CAH    3 CAF  CAK  NAL
CONECT      NAL    3 CAH  OAQ  OAP
CONECT      OAQ    1 NAL
CONECT      OAP    1 NAL
CONECT     HOAN    1 OAN
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    B23             24
HETNAM     B23 5-(2-NITROPHENYL)-2-FUROIC ACID
FORMUL      B23    C11 H7 N1 O5

RESIDUE   B24     18
CONECT      C2'    4 C1'  H2' H2'A H2'B
CONECT      C1'    4 C2'  N1   H1' H1'A
CONECT      N1     3 C1'  B2   C6
CONECT      B2     3 N1   C3   H10
CONECT      C3     3 B2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     H2'B    1 C2'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 B2
END   
HET    B24             18
HETSYN     B24 1-ETHYL-2-HYDRO-1,2-AZABORINE
HETNAM     B24 1-ethyl-1,2-dihydro-1,2-azaborinine
FORMUL      B24    C6 H10 B1 N1

RESIDUE   B25     23
CONECT      C1     3 C2   N4   C6
CONECT      N1     3 O1   O2   C4
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C9  H1N2 H2N2
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C9  H1N3
CONECT      C4     3 N1   C3   C5
CONECT      N4     3 C1   C8   HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 N2   N3   C8
CONECT      H2     1 C2
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 C3
CONECT     H1N3    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
END   
HET    B25             23
HETSYN     B25 5-nitro-1H-indole-2-amidine
HETNAM     B25 5-nitro-1H-indole-2-carboximidamide
FORMUL      B25    C9 H8 N4 O2

RESIDUE   B26    109
CONECT      C23    3 C24  O6   N1
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  BR
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C24  C28  H28
CONECT      C30    4 C26  H29  H30  H31
CONECT      O6     1 C23
CONECT      BR     1 C27
CONECT      N1     3 C23  C9   H1
CONECT      C9     4 N1   C10  C8   H14
CONECT      C10    3 C9   O4   N2
CONECT      O4     1 C10
CONECT      C8     4 C9   C5   H12  H13
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H10
CONECT      C4     3 C5   C3   H9
CONECT      C7     3 C6   C2   H11
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   F1   F2   P1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   H44
CONECT      O1     2 P1   H43
CONECT      N2     3 C10  C11  H2
CONECT      N3     3 C15  C16  H3
CONECT      C11    4 N2   C12  C13  H15
CONECT      C12    3 C11  O7   N4
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 N3   C14  H20  H21
CONECT      C16    3 N3   C17  O5
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H25
CONECT      O7     1 C12
CONECT      O5     1 C16
CONECT      I      1 C21
CONECT      N4     3 C12  C31  H4
CONECT      N6     3 C33  C34  H7
CONECT      C31    4 N4   C32  C33  H32
CONECT      C32    3 C31  O8   N5
CONECT      C33    4 N6   C31  H33  H34
CONECT      C34    3 N6   C35  O9
CONECT      C35    4 C34  C36  H35  H36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  O10
CONECT      C39    3 C38  C40  O11
CONECT      C40    3 C39  C41  H38
CONECT      C41    3 C36  C40  H39
CONECT      C42    4 O10  H40  H41  H42
CONECT      O8     1 C32
CONECT      O9     1 C34
CONECT      O10    2 C38  C42
CONECT      O11    2 C39  H45
CONECT      N5     3 C32  H5   H6
CONECT      H26    1 C25
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H1     1 N1
CONECT      H14    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H10    1 C6
CONECT      H9     1 C4
CONECT      H11    1 C7
CONECT      H8     1 C3
xxCONECT      H44    1 O3
xxCONECT      H43    1 O1
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C22
CONECT      H4     1 N4
CONECT      H7     1 N6
CONECT      H32    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C42
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H45    1 O11
CONECT      H5     1 N5
CONECT      H6     1 N5
END   
HET    B26            109
HETNAM     B26 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy
HETNAM   2 B26 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(
HETNAM   3 B26 4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
FORMUL      B26    C42 H45 Br1 F2 I1 N6 O11 P1

RESIDUE   B27     18
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   CX   HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OG1    2 CB  HOG1
CONECT      SG     2 CX   HSG
CONECT      CX     4 CA   SG   HX   HXA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HNA    1 N
CONECT      HSG    1 SG
END   
HET    B27             18
HETSYN     B27 (2R,3S)-3-amino-4-sulfanylbutan-2-ol
HETNAM     B27 (2R,3S) 3-amino-4-mercapto-2-butanol
FORMUL      B27    C4 H11 N1 O1 S1

RESIDUE   B28     49
CONECT      CAM    3 CAI  CAW  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CAW  HAN
CONECT      CAW    3 CAM  CAN  CAX
CONECT      CAX    3 CAW  CAQ  CAP
CONECT      CAQ    3 CAX  CAS  HAQ
CONECT      CAS    3 CAQ  CAY  HAS
CONECT      CAP    3 CAX  CAR  HAP
CONECT      CAR    3 CAP  CAY  HAR
CONECT      CAY    3 CAS  CAR  CAZ
CONECT      CAZ    3 CAY  CAT  CAO
CONECT      CAT    3 CAZ  CAV  HAT
CONECT      CAO    3 CAZ  CAK  HAO
CONECT      CAK    3 CAO  CAL  HAK
CONECT      CAL    3 CAK  CAV  HAL
CONECT      CAV    3 CAT  CAL  CAU
CONECT      CAU    4 CAV  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    2 PBB HOAD
CONECT      OAE    1 PBB
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    1 PBC
CONECT      OAG    2 PBC HOAG
CONECT      OAB    2 PBC HOAB
CONECT      OAC    2 CBA HOAC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAD    1 OAD
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B28             49
HETSYN     B28 [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY
HETSYN   2 B28 L]BIS(PHOSPHONIC ACID)
HETNAM     B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ET
HETNAM   2 B28 HYL)-PHOSPHONIC ACID
FORMUL      B28    C20 H20 O7 P2

RESIDUE   B29     48
CONECT      CAY    3 CAP  CAX  CAZ
CONECT      CAP    3 CAY  CAI  HAP
CONECT      CAI    3 CAP  CAH  HAI
CONECT      CAH    3 CAI  CAO  HAH
CONECT      CAO    3 CAH  CAX  HAO
CONECT      CAX    3 CAY  CAO  OAT
CONECT      OAT    2 CAX  CBA
CONECT      CBA    3 OAT  CAZ  CAW
CONECT      CAZ    3 CAY  CBA  CAQ
CONECT      CAQ    3 CAZ  CAK  HAQ
CONECT      CAK    3 CAQ  CAN  HAK
CONECT      CAN    3 CAK  CAW  HAN
CONECT      CAW    3 CBA  CAN  CAV
CONECT      CAV    3 CAW  CAR  CAM
CONECT      CAR    3 CAV  CAU  HAR
CONECT      CAM    3 CAV  CAJ  HAM
CONECT      CAJ    3 CAM  CAL  HAJ
CONECT      CAL    3 CAJ  CAU  HAL
CONECT      CAU    3 CAR  CAL  CAS
CONECT      CAS    4 CAU  CBB HAS1 HAS2
CONECT      CBB    4 CAS  PBC  PBD  OAC
CONECT      PBC    4 CBB  OAD  OAE  OAA
CONECT      OAD    1 PBC
CONECT      OAE    2 PBC HOAE
CONECT      OAA    2 PBC HOAA
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    1 PBD
CONECT      OAG    2 PBD HOAG
CONECT      OAB    2 PBD HOAB
CONECT      OAC    2 CBB HOAC
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAR    1 CAR
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B29             48
HETSYN     B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1
HETSYN   2 B29 -DIYL]BIS(PHOSPHONIC ACID)
HETNAM     B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-E
HETNAM   2 B29 THYL]-PHOSPHONIC ACID
FORMUL      B29    C20 H18 O8 P2

RESIDUE   B2A     14
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2A             14
HETNAM     B2A ALANINE BORONIC ACID
FORMUL      B2A    C2 H8 B1 N1 O2

RESIDUE   B2B    100
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C5
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   C6
CONECT      O3     2 C4   HO3
CONECT      C4     3 C3   O3   O13
CONECT      O4     2 C8   C9
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      O5     2 C6   HO5
CONECT      C6     4 C3   O5   C7   H6
CONECT      O6     1 C8
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C11  HO7
CONECT      C8     3 O4   O6   C7
CONECT      O8     1 C13
CONECT      C9     4 O4   C10  C21  H9
CONECT      O9     2 C15  HO9
CONECT      C10    4 C9   C11  C22  H10
CONECT      C11    4 O7   C10  C12  H11
CONECT      O11    2 C34 HO11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    1 C34
CONECT      C13    3 O8   C12  C14
CONECT      O13    1 C4
CONECT      C14    4 C13  C15  C23  H14
CONECT      C15    4 O9   C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C24  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C25  C26  H20
CONECT      C21    4 C9   H21 H21A H21B
CONECT      C22    4 C10  H22 H22A H22B
CONECT      C23    4 C14  H23 H23A H23B
CONECT      C24    4 C18  H24 H24A H24B
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C20  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C34  H31
CONECT      C32    4 C29  C33  H32  H51
CONECT      C33    4 C32  H33 H33A  H54
CONECT      C34    3 O11  O12  C31
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H51    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H54    1 C33
END   
HET    B2B            100
HETSYN     B2B tautomycetin analogue TTNB1B
HETNAM     B2B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-ca
HETNAM   2 B2B rboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-
HETNAM   3 B2B oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl
HETNAM   4 B2B ]-3-methylbut-2-enedioic acid
FORMUL      B2B    C34 H54 O12

RESIDUE   B2C     40
CONECT      CB1    4 CG1  OG1  CA1  H1
CONECT      CB2    3 CG2  CA2  H2
CONECT      CG1    4 CB1  H3   H4   H5
CONECT      OG1    2 CB1  H6
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H8
CONECT      CD2    3 CG2  CE2  H9
CONECT      CE1    3 CD1  CZ   BR
CONECT      CE2    3 CD2  CZ   H10
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H7
CONECT      BR     1 CE1
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  N3   O2
CONECT      C3     3 CA3  O3   O1
CONECT      CA1    4 CB1  C1   N1   H12
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 C3   N3   H13  H14
CONECT      N1     3 CA1  H15  H16
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      H1     1 CB1
CONECT      H2     1 CB2
CONECT      H3     1 CG1
CONECT      H4     1 CG1
CONECT      H5     1 CG1
CONECT      H6     1 OG1
CONECT      H8     1 CD1
CONECT      H9     1 CD2
CONECT      H10    1 CE2
CONECT      H12    1 CA1
CONECT      H13    1 CA3
CONECT      H14    1 CA3
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      O1     2 C3   H11
CONECT      H11    1 O1
CONECT      H7     1 OH
END   
HET    B2C             40
HETNAM     B2C {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4
HETNAM   2 B2C -hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidaz
HETNAM   3 B2C ol-1-yl}acetic acid
FORMUL      B2C    C15 H16 Br1 N3 O5

RESIDUE   B2D     46
CONECT      N1     3 C4   C11  N2
CONECT      N3     2 C4   N4
CONECT      C4     3 N1   N3   C3
CONECT      C5     3 C6   C10  C1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 C17  C14  N5
CONECT      C15    3 N6   C14  H15
CONECT      C17    3 C13  N7   C16
CONECT      C20    3 C19  N7   H20
CONECT      C21    4 O1   H21 H21A H21B
CONECT      O1     2 C21  C19
CONECT      C19    3 C20  O1   C18
CONECT      C18    3 C19  C16  H18
CONECT      N7     2 C17  C20
CONECT      C16    3 C17  C18  N6
CONECT      N6     2 C15  C16
CONECT      C14    3 C13  C15  H14
CONECT      N5     3 C13  C12  HN5
CONECT      C12    4 N5   C11  H12 H12A
CONECT      C11    3 N1   C12  N4
CONECT      N2     2 N1   C1
CONECT      N4     2 N3   C11
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C5   N2   C2
CONECT      C9     3 C8   C10  H9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H9     1 C9
END   
HET    B2D             46
HETNAM     B2D 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3
HETNAM   2 B2D -yl)methyl]-1,5-naphthyridin-4-amine
FORMUL      B2D    C21 H17 N7 O1

RESIDUE   B2E     29
CONECT      C5     3 C6   C4   CAJ
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   H6
CONECT      N1     3 C6   C2   CAQ
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   CAR
CONECT      C4     3 C5   N3   O4
CONECT      N      3 CA   CAJ  H
CONECT      CA     4 N    C    HA2  HA1
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H1
CONECT      OXT    1 C
CONECT      CAJ    3 C5   N    OAN
CONECT      CAQ    4 N1   HA6  HAQ  HA5
CONECT      CAR    4 N3   HA4  HA3  HAR
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OAN    1 CAJ
CONECT      H6     1 O6
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      H1     1 O
CONECT      HA6    1 CAQ
CONECT      HAQ    1 CAQ
CONECT      HA5    1 CAQ
CONECT      HA4    1 CAR
CONECT      HA3    1 CAR
CONECT      HAR    1 CAR
END   
HET    B2E             29
HETNAM     B2E (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyr
HETNAM   2 B2E imidine-5-carbonyl)glycine
FORMUL      B2E    C9 H11 N3 O6

RESIDUE   B2F     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2F             24
HETNAM     B2F PHENYLALANINE BORONIC ACID
FORMUL      B2F    C8 H12 B1 N1 O2

RESIDUE   B2G     45
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  HA
CONECT      O2A    2 C2A  HB
CONECT      O3A    2 C3A  HC
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  HD
CONECT      C3B    4 C2B  C4B  O3B  HE
CONECT      C4B    4 C3B  C5B  O4B  HF
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H2B
CONECT      O3B    2 C3B  H3B
CONECT      O4B    2 C4B  H4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HA     1 O1A
CONECT      HB     1 O2A
CONECT      HC     1 O3A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      HD     1 C2B
CONECT      HE     1 C3B
CONECT      HF     1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H2B    1 O2B
CONECT      H3B    1 O3B
CONECT      H4B    1 O4B
CONECT      H6B    1 O6B
END   
HET    B2G             45
HETSYN     B2G BETA-1,4-GALACTOBIOSIDE
HETNAM     B2G GALACTOBIOSE
FORMUL      B2G    C12 H22 O11

RESIDUE   B2H     45
CONECT      N1     3 CA1  H1   H2
CONECT      CA1    4 N1   CB1  C1   H4
CONECT      CB1    4 CA1  CG1  OG1  H5
CONECT      CG1    4 CB1  H6   H7   H8
CONECT      OG1    2 CB1  H9
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     2 C2   H3
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3   H10  H11
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2  H13  H12
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  NE1  H14
CONECT      CD2    3 CG2  CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2  H15
CONECT      CE3    3 CD2  CZ3  H16
CONECT      CZ2    3 CE2  CH2  H17
CONECT      CZ3    3 CE3  CH2  H18
CONECT      CH2    3 CZ2  CZ3  H19
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 CA1
CONECT      H5     1 CB1
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 OG1
CONECT      H10    1 CA3
CONECT      H11    1 CA3
CONECT      H13    1 CB2
CONECT      H14    1 CD1
CONECT      H15    1 NE1
CONECT      H16    1 CE3
CONECT      H17    1 CZ2
CONECT      H18    1 CZ3
CONECT      H19    1 CH2
CONECT      OXT    2 C3   H20
CONECT      H3     1 O2
CONECT      H12    1 CB2
CONECT      H20    1 OXT
END   
HET    B2H             45
HETNAM     B2H Chromophore (Thr, Trp, Gly)
FORMUL      B2H    C17 H20 N4 O4

RESIDUE   B2I     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2I             23
HETNAM     B2I ISOLEUCINE BORONIC ACID
FORMUL      B2I    C5 H14 B1 N1 O2

RESIDUE   B2J     21
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   N6
CONECT      N5     2 C4   C10
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   C8   N9
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N9     2 C7   C10
CONECT      C10    3 N5   N9   N11
CONECT      N11    3 C10 HN11 HN1A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    B2J             21
HETNAM     B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
FORMUL      B2J    C6 H10 N4 S1

RESIDUE   B2K     31
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   S8
CONECT      S8     4 C7   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   N12  C13
CONECT      N12    2 C11  C17
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  N16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      N16    2 C14  C17
CONECT      C17    3 N12  N16  N18
CONECT      N18    3 C17 HN18 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
END   
HET    B2K             31
HETNAM     B2K 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
FORMUL      B2K    C12 H13 N3 O2 S1

RESIDUE   B2L     36
CONECT      C1     4 O2   C10  H1   H1A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N15  C16
CONECT      N15    2 C14  C20
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  N19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      N19    2 C17  C20
CONECT      C20    3 N15  N19  N21
CONECT      N21    3 C20 HN21 HN2A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    B2L             36
HETNAM     B2L 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-
HETNAM   2 B2L amine
FORMUL      B2L    C17 H15 N3 O1

RESIDUE   B2M     38
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAR    3 CAA  CAK  NAO
CONECT      CAK    3 CAR  CAX  HAK
CONECT      NAO    2 CAR  CAY
CONECT      CAY    3 NAO  CAI  CAZ
CONECT      CAI    3 CAY  CAH  HAI
CONECT      CAH    3 CAI  CAT  HAH
CONECT      CAT    3 CAH BRAF  CAM
CONECT     BRAF    1 CAT
CONECT      CAM    3 CAT  CAZ  HAM
CONECT      CAZ    3 CAY  CAM  CAX
CONECT      CAX    3 CAK  CAZ  CAQ
CONECT      CAQ    3 CAX  OAB  NAP
CONECT      OAB    1 CAQ
CONECT      NAP    3 CAQ  NAN HNAP
CONECT      NAN    2 NAP  CAG
CONECT      CAG    3 NAN  CAW  HAG
CONECT      CAW    3 CAG  CAL  CAV
CONECT      CAL    3 CAW  CAS  HAL
CONECT      CAS    3 CAL CLAD  CAJ
CONECT     CLAD    1 CAS
CONECT      CAJ    3 CAS  CAU  HAJ
CONECT      CAU    3 CAJ CLAE  CAV
CONECT     CLAE    1 CAU
CONECT      CAV    3 CAW  CAU  OAC
CONECT      OAC    2 CAV HOAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT     HNAP    1 NAP
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT     HOAC    1 OAC
END   
HET    B2M             38
HETNAM     B2M 6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylid
HETNAM   2 B2M ene]-2-methylquinoline-4-carbohydrazide
FORMUL      B2M    C18 H12 Br1 Cl2 N3 O2

RESIDUE   B2N     20
CONECT      OE1    1 CD
CONECT      CD     3 OE1  NE2  CG
CONECT      NE2    3 CD   H1   H2
CONECT      CG     4 CD   CA   H3   H4
CONECT      CB     4 N    CA   H5   H6
CONECT      N      3 CB   H7   H8
CONECT      CA     4 CG   CB   C    H10
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      H1     1 NE2
CONECT      H2     1 NE2
CONECT      H3     1 CG
CONECT      H4     1 CG
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 N
CONECT      H8     1 N
CONECT      H10    1 CA
CONECT      O1     2 C    H9
CONECT      H9     1 O1
END   
HET    B2N             20
HETNAM     B2N (2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
FORMUL      B2N    C5 H10 N2 O3

RESIDUE   B2O     60
CONECT      C7     3 C8   C6   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      O1     1 C
CONECT      C1     4 C2   C    H1   H
CONECT      C5     4 C6   C4   H9   H8
CONECT      C6     3 C7   C5   C23
CONECT      C4     4 C5   N    H7   H6
CONECT      C3     4 C2   N    H5   H4
CONECT      C2     4 C1   C3   H3   H2
CONECT      N      4 C4   C3   C25  HN
CONECT      C      3 O1   C1   O
CONECT      O      2 C    H28
CONECT      C10    3 C9   C23  O2
CONECT      C11    4 C12  O2   H14  H13
CONECT      C12    4 C11  C13  H16  H15
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C13  C17  C21
CONECT      C23    3 C6   C10  C24
CONECT      C24    4 C23  C25  H24  H25
CONECT      C25    4 N    C24  H27  H26
CONECT      O2     2 C10  C11
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H1     1 C1
CONECT      H      1 C1
CONECT      H9     1 C5
CONECT      H8     1 C5
CONECT      H7     1 C4
CONECT      H6     1 C4
CONECT      H5     1 C3
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H28    1 O
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H16    1 C12
CONECT      H15    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H27    1 C25
CONECT      H26    1 C25
END   
HET    B2O             60
HETNAM     B2O 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-
HETNAM   2 B2O benzazepin-3-ium-3-yl]butanoic acid
FORMUL      B2O    C26 H30 N O3

RESIDUE   B2P     14
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    H1
CONECT      CA     4 C    BR   CB   CM
CONECT      BR     1 CA
CONECT      CB     4 CA   H2   H3   H4
CONECT      CM     4 CA   H5   H6   H7
CONECT      H1     1 O
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CM
CONECT      H6     1 CM
CONECT      H7     1 CM
END   
HET    B2P             14
HETNAM     B2P 2-bromo-2-methylpropanoic acid
FORMUL      B2P    C4 H7 Br1 O2

RESIDUE   B2Q     53
CONECT      CA     4 OB   HA   HAA  HAB
CONECT      CB     3 OB   CC   CV
CONECT      OB     2 CA   CB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   CE   CF
CONECT      CE     4 CD   NJ   CT   HE
CONECT      CF     3 CD   CG   CU
CONECT      CG     4 CF   CH   HG   HGA
CONECT      CH     4 CG   NJ   HH   HHA
CONECT      NJ     3 CE   CH   CK
CONECT      CK     4 NJ   CL   HK   HKA
CONECT      CL     4 CK   CM   CR   HL
CONECT      CM     4 CL   CN   HM   HMA
CONECT      CN     4 CM   CO   HN   HNA
CONECT      CO     4 CN   CP   HO   HOA
CONECT      CP     4 CO   HP   HPA  HPB
CONECT      CR     4 CL   NS   CT   HR
CONECT      NS     3 CR   HNS HNSA
CONECT      CT     4 CE   CR   HT   HTA
CONECT      CU     3 CF   CV   HU
CONECT      CV     3 CB   CU   OW
CONECT      OW     2 CV   CZ
CONECT      CZ     4 OW   HZ   HZA  HZB
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HC     1 CC
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HK     1 CK
CONECT      HKA    1 CK
CONECT      HL     1 CL
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      HO     1 CO
CONECT      HOA    1 CO
CONECT      HP     1 CP
CONECT      HPA    1 CP
CONECT      HPB    1 CP
CONECT      HR     1 CR
CONECT      HNS    1 NS
CONECT     HNSA    1 NS
CONECT      HT     1 CT
CONECT      HTA    1 CT
CONECT      HU     1 CU
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HZB    1 CZ
END   
HET    B2Q             53
HETNAM     B2Q (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexah
HETNAM   2 B2Q ydro-2H-pyrido[2,1-a]isoquinolin-2-amine
FORMUL      B2Q    C19 H30 N2 O2

RESIDUE   B2R     66
CONECT      C6     3 C5   C7   H1
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   C3   N23
CONECT      C5     3 C6   C9   H2
CONECT      C4     3 C3   C9   H3
CONECT      C3     3 C2   C4   H4
CONECT      C9     3 C5   C4   C10
CONECT      C7     3 C6   C11  N8
CONECT      C11    4 C7   H5   H6   H7
CONECT      N8     2 C7   C10
CONECT      C10    3 N1   C9   N8
CONECT      N23    3 C2   C24  H8
CONECT      C24    3 N23  O36  O25
CONECT      O36    1 C24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H9   H10
CONECT      C27    4 C26  C28  H11  H12
CONECT      C28    4 C27  N35  H13  H14
CONECT      N35    3 C28  C34  H30
CONECT      C34    4 N35  C33  H16  H17
CONECT      C33    4 C34  C32  H18  H19
CONECT      C32    4 C33  O31  H20  H21
CONECT      O31    2 C32  C30
CONECT      C30    3 O31  O37  N29
CONECT      O37    1 C30
CONECT      N29    3 C30  C13  H22
CONECT      C13    3 N29  C14  N12
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  C20  H24
CONECT      C20    3 C15  C16  C21
CONECT      C16    3 C20  C17  H25
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C22  N19
CONECT      C22    4 C18  H27  H28  H29
CONECT      N19    2 C18  C21
CONECT      C21    3 C20  N19  N12
CONECT      N12    2 C13  C21
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 N23
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H30    1 N35
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 N29
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
END   
HET    B2R             66
HETSYN     B2R Naphthyridine Carbamate Dimer
HETNAM     B2R 3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]prop
HETNAM   2 B2R ylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)car
HETNAM   3 B2R bamate
FORMUL      B2R    C26 H29 N7 O4

RESIDUE   B2S     41
CONECT      C13    4 O2   C12  H13 H13A
CONECT      O2     2 C13  C12
CONECT      C12    4 C13  O2   C5   C2
CONECT      C5     4 C12  C14  C4   C6
CONECT      C14    4 C5   H14 H14A H14B
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C12  C3   O1   H2
CONECT      O1     2 C2   C11
CONECT      C11    4 O1   C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C16  C8
CONECT      C16    4 C9   H16 H16A H16B
CONECT      C8     3 C9   O5   C7
CONECT      O5     1 C8
CONECT      C7     4 C8   O4   C6   H7
CONECT      O4     2 C7   HO4
CONECT      C6     4 C5   C11  C7   C15
CONECT      C15    4 C6   O6   H15 H15A
CONECT      O6     2 C15  HO6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H7     1 C7
CONECT      HO4    1 O4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HO6    1 O6
END   
HET    B2S             41
HETNAM     B2S (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec
HETNAM   2 B2S -9-en-8-one
FORMUL      B2S    C15 H20 O6

RESIDUE   B2T     25
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   N4   N5
CONECT      N4     2 C3   C11
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N7   N10
CONECT      N7     3 C6   HN7 HN7A
CONECT      N10    2 C6   C11
CONECT      C11    3 N4   N10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16 CL18
CONECT     CL18    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    B2T             25
HETNAM     B2T 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-a
HETNAM   2 B2T mine
FORMUL      B2T    C10 H9 Cl1 N4 S1

RESIDUE   B2U     46
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HAM
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H1
CONECT      OXT    1 C
CONECT      N      3 CA   CAN  H
CONECT      CAN    3 N    OAX  CAA
CONECT      OAX    1 CAN
CONECT      CAA    3 CAN  CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CLA  CAD
CONECT      CLA    1 CAC
CONECT      CAD    3 CAC  CAG  CAE
CONECT      CAG    4 CAD  CAH  HAH  HAG
CONECT      CAH    4 CAG  CAL  OAI  HAI
CONECT      CAL    4 CAH  HA2  HA3  HA1
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    3 OAI  OAK  CAE
CONECT      OAK    1 CAJ
CONECT      CAE    3 CAD  CAJ  CAF
CONECT      CAF    3 CAA  CAE  OBB
CONECT      OBB    2 CAF  H2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAM    1 CA
CONECT      H1     1 O
CONECT      H      1 N
CONECT      HAB    1 CAB
CONECT      HAH    1 CAG
CONECT      HAG    1 CAG
CONECT      HAI    1 CAH
CONECT      HA2    1 CAL
CONECT      HA3    1 CAL
CONECT      HA1    1 CAL
CONECT      H2     1 OBB
END   
HET    B2U             46
HETNAM     B2U N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1
HETNAM   2 B2U H-2-benzopyran-7-carbonyl]-D-phenylalanine
FORMUL      B2U    C20 H18 Cl1 N1 O6

RESIDUE   B2V     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2V             20
HETNAM     B2V VALINE BORONIC ACID
FORMUL      B2V    C4 H12 B1 N1 O2

RESIDUE   B2W     18
CONECT      FAI    1 CAH
CONECT      CAH    4 FAI  FAJ  FAK  CAF
CONECT      FAJ    1 CAH
CONECT      FAK    1 CAH
CONECT      CAF    3 CAH  NAE  CAG
CONECT      NAE    2 CAF  CAD
CONECT      CAD    4 NAE  CAC  H1   H2
CONECT      CAC    4 CAD  NAB  H3   H4
CONECT      NAB    3 CAC  CAA  H5
CONECT      CAA    3 NAB  CAG  H6
CONECT      CAG    3 CAF  CAA  H7
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 NAB
CONECT      H6     1 CAA
CONECT      H7     1 CAG
END   
HET    B2W             18
HETNAM     B2W 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
FORMUL      B2W    C6 H7 F3 N2

RESIDUE   B2X     36
CONECT      C1     4 O2   C10  H1   H1A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 CL13  C14
CONECT     CL13    1 C12
CONECT      C14    3 C8   C12  C15
CONECT      C15    3 C14  N16  N17
CONECT      N16    2 C15  C23
CONECT      N17    2 C15  C18
CONECT      C18    3 N17  N19  N22
CONECT      N19    3 C18 HN19 HN1A
CONECT      N22    2 C18  C23
CONECT      C23    3 N16  N22  S24
CONECT      S24    2 C23  C25
CONECT      C25    4 S24  H25 H25A H25B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    B2X             36
HETNAM     B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsu
HETNAM   2 B2X lfanyl)-1,3,5-triazin-2-amine
FORMUL      B2X    C16 H13 Cl1 N4 O1 S1

RESIDUE   B2Y     27
CONECT      N1     3 C2   HN1 HN1A
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   C9
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     3 C4   C8   C2
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    B2Y             27
HETNAM     B2Y 1-biphenyl-2-ylmethanamine
FORMUL      B2Y    C13 H13 N1

RESIDUE   B2Z     45
CONECT      F      1 C18
CONECT      C18    3 F    C17  C13
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C1
CONECT      C1     4 C13  C    C2   H1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     3 C2   O    N
CONECT      O      1 C3
CONECT      N      3 C3   C4   H
CONECT      C4     4 N    C5   C6   H4
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  N1   C9
CONECT      N1     3 C10  C12  HA
CONECT      C12    3 N1   O1   N2
CONECT      O1     1 C12
CONECT      N2     3 C12  C9   H2
CONECT      C9     3 C10  N2   C8
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H1     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H      1 N
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      HA     1 N1
CONECT      H2     1 N2
CONECT      H8     1 C8
END   
HET    B2Z             45
HETNAM     B2Z (3-(2-FLUOROPHENYL)-N-(1-(2-OXO-2,3-DIHYDRO-1H-BENZO[D]
HETNAM   2 B2Z IMIDAZOL-5-YL)ETHYL)BUTANAMIDE)
FORMUL      B2Z    C19 H20 F1 N3 O2

RESIDUE   B30     40
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  OXA  OXB
CONECT      OXA    1 C13
CONECT      OXB    2 C13  CU
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    3 C14  OXC  OXD
CONECT      OXC    2 C15  CU
CONECT      OXD    1 C15
CONECT      CU     2 OXB  OXC
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    B30             40
HETNAM     B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]
HETNAM   2 B30 DIACETATO(2-)-KAPPAO}COPPER
FORMUL      B30    C13 H15 Cu1 N3 O7 S1

RESIDUE   B31     79
CONECT      C01    4 C02  C06  N01  H01
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  N03  H03
CONECT      C04    4 C03  C05  O04  H04
CONECT      C05    4 C04  C06  O05  H05
CONECT      C06    4 C01  C05  O06  H06
CONECT      N01    3 C01  C51 HN01
CONECT      N03    3 C03 HN03 HN0A
CONECT      O04    2 C04  C11
CONECT      O05    2 C05  C21
CONECT      O06    2 C06 HO06
CONECT      C11    4 O04  C12  O11  H11
CONECT      C12    4 C11  C13  N12  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O11  H15
CONECT      C16    4 C15  N16  H16 H16A
CONECT      N12    3 C12 HN12 HN1A
CONECT      N16    3 C16 HN16 HN1B
CONECT      O11    2 C11  C15
CONECT      O13    2 C13 HO13
CONECT      O14    2 C14 HO14
CONECT      C21    4 O05  C22  O21  H21
CONECT      C22    4 C21  C23  O22  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  O21  H24
CONECT      C25    4 C24  O25  H25 H25A
CONECT      O21    2 C21  C24
CONECT      O22    2 C22 HO22
CONECT      O23    2 C23 HO23
CONECT      O25    2 C25 HO25
CONECT      C51    3 N01  C52  O51
CONECT      C52    4 C51  C53  O52  H52
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  N54  H54 H54A
CONECT      N54    3 C54 HN54 HN5A
CONECT      O51    1 C51
CONECT      O52    2 C52 HO52
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN01    1 N01
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HO06    1 O06
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HN16    1 N16
CONECT     HN1B    1 N16
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT     HO25    1 O25
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     HN54    1 N54
CONECT     HN5A    1 N54
CONECT     HO52    1 O52
END   
HET    B31             79
HETSYN     B31 Butirosin A
HETNAM     B31 (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamin
HETNAM   2 B31 o-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(
HETNAM   3 B31 beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide
FORMUL      B31    C21 H41 N5 O12

RESIDUE   B32     70
CONECT      CAR    4 CAS  CAQ  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  NAZ  HAY HAYA
CONECT      NAZ    3 CAY  CBA HNAZ
CONECT      CBA    4 NAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  SD   HBB HBBA
CONECT      SD     2 CBB  C5'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      CAP    4 CAQ  HAP HAPA HAPB
CONECT      CAQ    4 CAR  CAP  HAQ HAQA
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNAZ    1 NAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    B32             70
HETSYN     B32 S-adenosyl-N-decyl-aminoethyl (SADAE)
HETNAM     B32 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
FORMUL      B32    C22 H38 N6 O3 S1

RESIDUE   B33     41
CONECT      C10    4 C9   N11 H101 H102
CONECT      C12    4 C13  N11 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C10  C8   H91  H92
CONECT      N11    3 C10  C12 HN11
CONECT      C14    4 C13 H141 H142 H143
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    B33             41
HETSYN     B33 BE3
HETNAM     B33 N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE
FORMUL      B33    C11 H27 N3

RESIDUE   B34     48
CONECT      O26    1 S28
CONECT      S28    4 O26  O25  C12  N22
CONECT      O25    1 S28
CONECT      C12    3 S28  C9   C10
CONECT      C9     3 C12  C5   H9
CONECT      C5     3 C9   C2   H5
CONECT      N22    2 S28  C13
CONECT      C13    3 N22  C10  C14
CONECT      C10    3 C12  C13  C6
CONECT      C6     3 C10  C2   H6
CONECT      C2     3 C5   C6   H2
CONECT      C14    3 C13  C16  C15
CONECT      C16    3 C14  O24  N23
CONECT      O24    1 C16
CONECT      N23    3 C16  C17  C20
CONECT      C17    4 N23  C21  C15  H17
CONECT      C21    4 C17  C19  C18  H21
CONECT      C19    4 C21  H19 H19A H19B
CONECT      C18    4 C21  H18 H18A H18B
CONECT      C15    3 C14  C17  O27
CONECT      O27    2 C15 H201
CONECT      C20    4 N23  C11  H20 H20A
CONECT      C11    3 C20  C7   C8
CONECT      C7     3 C11  C3   H7
CONECT      C3     3 C7   C1   H3
CONECT      C8     3 C11  C4   H8
CONECT      C4     3 C8   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H201    1 O27
END   
HET    B34             48
HETNAM     B34 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4
HETNAM   2 B34 -hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
FORMUL      B34    C21 H20 N2 O4 S1

RESIDUE   B35     47
CONECT      C1     3 C2   C    O
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      N      2 C8   C18
CONECT      C5     3 C4   C    H5
CONECT      C6     4 O    H6   H6A  H6B
CONECT      C7     4 C4   C8   C9   H7
CONECT      C8     3 N    C7   C20
CONECT      C      3 C1   C5   F
CONECT      O      2 C1   C6
CONECT      F      1 C
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N22
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      C18    3 N    N19  N21
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 C8   N19  H20
CONECT      N21    3 C18 HN21 HN2A
CONECT      N22    3 C12  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    B35             47
HETNAM     B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nit
HETNAM   2 B35 rophenyl)ethyl]-1H-imidazol-2-amine
FORMUL      B35    C19 H19 F1 N4 O4

RESIDUE   B36     62
CONECT      CBE    3 CAK  CBB  CAZ
CONECT      CAK    3 CBE  CAE  HAK
CONECT      CAE    3 CAK  CAC  HAE
CONECT      CAC    3 CAE  CAI  HAC
CONECT      CAI    3 CAC  CBB  HAI
CONECT      CBB    3 CBE  CAI  CAP
CONECT      CAP    3 CBB  CBC  HAP
CONECT      CBC    3 CAP  CAJ  CBF
CONECT      CAJ    3 CBC  CAD  HAJ
CONECT      CAD    3 CAJ  CAF  HAD
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAL    3 CAF  CBF  HAL
CONECT      CBF    3 CBC  CAL  CAZ
CONECT      CAZ    3 CBE  CBF  CAW
CONECT      CAW    3 CAZ  OAB  NBH
CONECT      OAB    1 CAW
CONECT      NBH    3 CAW  CAT  CAS
CONECT      CAT    4 NBH  CAR  HAT HATA
CONECT      CAR    4 CAT  CBG  HAR HARA
CONECT      CAS    4 NBH  CAQ  HAS HASA
CONECT      CAQ    4 CAS  CBG  HAQ HAQA
CONECT      CBG    4 CAR  CAQ  CAU  HBG
CONECT      CAU    4 CBG  CAY  HAU HAUA
CONECT      CAY    3 CAU  CAO  CAH
CONECT      CAO    3 CAY  CBA  HAO
CONECT      CBA    3 CAO  CAM  CBD
CONECT      CAM    3 CBA  CAG  HAM
CONECT      CAG    3 CAM  CAX  HAG
CONECT      CAX    3 CAG  CAA  NAV
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      NAV    2 CAX  CBD
CONECT      CBD    3 CBA  NAV  CAN
CONECT      CAN    3 CBD  CAH  HAN
CONECT      CAH    3 CAY  CAN  HAH
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HBG    1 CBG
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
END   
HET    B36             62
HETSYN     B36 Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperi
HETSYN   2 B36 din-1-yl]-methanon
HETNAM     B36 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-
HETNAM   2 B36 methylquinoline
FORMUL      B36    C31 H28 N2 O1

RESIDUE   B37     65
CONECT      C4     3 C3   N5   C12
CONECT      C6     3 C1   N5   C16
CONECT      C10    3 C20  C9   C11
CONECT      C20    4 C10  C21  H20 H20A
CONECT      C21    4 C20  C24  C28  H21
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C28    4 C21  C27  H28 H28A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C9
CONECT      N5     2 C4   C6
CONECT      C9     3 C10  C3   H9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27  C38
CONECT      C27    4 C28  N26  H27 H27A
CONECT      C38    3 N26  C39  O65
CONECT      C39    3 C38  C40  C44
CONECT      C40    3 C39  C41  C46
CONECT      C41    3 C40  N42  C49
CONECT      N42    2 C41  C43
CONECT      C43    3 N42  C44  C54
CONECT      C44    3 C39  C43  H44
CONECT      C46    3 C40  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C41  C48  H49
CONECT      C54    3 C43  C55  C59
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C54  C58  H59
CONECT      O65    1 C38
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
END   
HET    B37             65
HETSYN     B37 [4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-ph
HETSYN   2 B37 enyl-quinolin-4-yl)-methanon
HETNAM     B37 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}car
HETNAM   2 B37 bonyl)-2-phenylquinoline
FORMUL      B37    C32 H29 N3 O1

RESIDUE   B38     49
CONECT      C4     4 C8   C1   H4   H4A
CONECT      C7     3 C3   C10  O12
CONECT      C6     3 O2   C10  C11
CONECT      C9     4 C5   N27  H9   H9A
CONECT      C13    3 C10  C15  H13
CONECT      C8     4 C4   N27  H8   H8A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C1     4 C4   O2   C3   C5
CONECT      O2     2 C6   C1
CONECT      C3     4 C7   C1   H3   H3A
CONECT      C5     4 C9   C1   H5   H5A
CONECT      C10    3 C7   C6   C13
CONECT      C11    3 C6   C14  H11
CONECT      O12    1 C7
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C13  C16  C14
CONECT      N27    3 C9   C8   C26
CONECT      C20    3 C19  C26  C22
CONECT      C21    3 C17  C22  C25
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C20  C18  H19
CONECT      C26    3 N27  C20  O28
CONECT      C17    3 C21  C18  H17
CONECT      C22    3 C20  C21  N23
CONECT      N23    3 C22  N24 HN23
CONECT      N24    2 N23  C25
CONECT      C25    3 C21  N24  H25
CONECT      O28    1 C26
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT     HN23    1 N23
END   
HET    B38             49
HETNAM     B38 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4
HETNAM   2 B38 '-piperidin]-4(3H)-one
FORMUL      B38    C22 H21 N3 O3

RESIDUE   B39     56
CONECT      C4     4 C5   N7   C3   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C8   C2   H6
CONECT      C8     4 C6   O27  H8   H8A
CONECT      C10    3 C12  C11  H10
CONECT      C13    3 N14  C12  N7
CONECT      C15    3 N16  N14  H15
CONECT      C17    3 N18  N16  C12
CONECT      C20    4 C19  C1   H20 H20A
CONECT      C21    3 C22  C26  C1
CONECT      C22    3 C21  C19  C23
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C21  C25  H26
CONECT      C19    4 C20  C22  H19 H19A
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C1     4 C20  C21  N18  H1
CONECT      N18    3 C17  C1  HN18
CONECT      N16    2 C15  C17
CONECT      N14    2 C13  C15
CONECT      C12    3 C10  C13  C17
CONECT      C11    3 C10  N7   H11
CONECT      N7     3 C4   C13  C11
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C6   C3   O9   H2
CONECT      O9     2 C2   HO9
CONECT      O27    2 C8   S28
CONECT      S28    4 O27  O29  O30  N31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      N31    3 S28 HN31 HN3A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H1     1 C1
CONECT     HN18    1 N18
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO9    1 O9
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
END   
HET    B39             56
HETNAM     B39 [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-
HETNAM   2 B39 7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]m
HETNAM   3 B39 ethyl sulfamate
FORMUL      B39    C21 H25 N5 O4 S1

RESIDUE   B3A     16
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3A             16
HETNAM     B3A (3S)-3-AMINOBUTANOIC ACID
FORMUL      B3A    C4 H9 N1 O2

RESIDUE   B3B     35
CONECT      O8     1 C7
CONECT      C7     3 O8   C5   H1
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   C9
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C9     3 C6   N10  H6
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H7
CONECT      C12    3 N11  N13  S16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  S16  H8
CONECT      S16    2 C12  C15
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C17  C21  H13
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 N11
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
END   
HET    B3B             35
HETNAM     B3B 2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]me
HETNAM   2 B3B thyl}benzaldehyde
FORMUL      B3B    C17 H13 N3 O1 S1

RESIDUE   B3C    107
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C12    4 N13  C11  H12 H12A
CONECT      C21    3 C22  C20  H21
CONECT      C26    3 N25  O27  O28
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C14    3 C16  N13  O15
CONECT      C19    3 C24  C18  C20
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C14  C17  N25  H16
CONECT      C7     3 O    N6   C9
CONECT      C5     4 C4   C45  N6   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C30    3 C31  C29  C35
CONECT      C31    3 C30  C32  H31
CONECT      C2     4 C3   C    H2   H2A
CONECT      O      1 C7
CONECT      C      4 C2   N    H    HA
CONECT      O46    2 C45 HO46
CONECT      C45    4 C5   O46  C47  H45
CONECT      C47    3 C45  O51  N48
CONECT      O51    2 C47  C50
CONECT      C50    3 O51  C52  C49
CONECT      C52    3 C50  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C49  H55
CONECT      C49    3 C50  C55  N48
CONECT      N48    2 C47  C49
CONECT      N6     3 C7   C5   HN6
CONECT      C9     4 C10  C7   N13  H9
CONECT      N13    3 C12  C14  C9
CONECT      C11    4 C10  C12  O36  H11
CONECT      O36    2 C11  C37
CONECT      C37    4 O36  C38  H37 H37A
CONECT      C38    3 C37  C44  C39
CONECT      C44    3 C38  C43  H44
CONECT      C43    3 C44  C41  H43
CONECT      C41    3 C43  CL   C40
CONECT      CL     4 C41  HL   HLA  HLB
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C38  C40  H39
CONECT      O15    1 C14
CONECT      C22    3 C21  C23  H22
CONECT      C20    3 C21  C19  H20
CONECT      N25    3 C26  C16 HN25
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 C30  O28  H29 H29A
CONECT      C35    3 C30  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT      N      3 C    HN   HNA
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H31    1 C31
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H      1 C
CONECT      HA     1 C
CONECT     HO46    1 O46
CONECT      H45    1 C45
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HLB    1 CL
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     HN25    1 N25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    B3C            107
HETNAM     B3C benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-be
HETNAM   2 B3C nzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-me
HETNAM   3 B3C thylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl
HETNAM   4 B3C ]carbamate
FORMUL      B3C    C44 H51 N5 O7

RESIDUE   B3D     19
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE1    1 OE1
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3D             19
HETSYN     B3D BETA-HOMOASPARTATE
HETNAM     B3D 3-AMINOPENTANEDIOIC ACID
FORMUL      B3D    C5 H9 N1 O4

RESIDUE   B3E     22
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     3 CD   OF2  OF1
CONECT      OF2    1 CE
CONECT      OF1    2 CE  HOF1
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT     HOF1    1 OF1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3E             22
HETNAM     B3E (3S)-3-AMINOHEXANEDIOIC ACID
FORMUL      B3E    C6 H11 N1 O4

RESIDUE   B3G     67
CONECT      C12    3 C11  N13  O16
CONECT      C14    4 C15  N13  H1   H2
CONECT      C15    4 C14  C11  H3   H4
CONECT      C19    4 C18  C20  C21  H5
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  O22
CONECT      N03    3 C02  C04  H6
CONECT      C04    4 N03  C05  C18  H7
CONECT      C05    3 C04  N06  O17
CONECT      N06    3 C05  C07  H8
CONECT      C07    4 N06  C08  C10  H9
CONECT      C08    4 C07  O09  S    H10
CONECT      O09    2 C08  H11
CONECT      C10    4 C07  C11  H12  H13
CONECT      C11    4 C12  C15  C10  H14
CONECT      N13    3 C12  C14  H15
CONECT      O16    1 C12
CONECT      O17    1 C05
CONECT      C18    4 C19  C04  H16  H17
CONECT      C20    4 C19  H18  H19  H20
CONECT      C21    4 C19  H21  H22  H23
CONECT      O22    2 C02  C23
CONECT      C23    4 O22  C24  H24  H25
CONECT      C24    4 C23  C25  H26  H27
CONECT      C25    3 C24  C26  C31
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  CL1  C29
CONECT      CL1    1 C27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C25  C30  H31
CONECT      S      4 C08  O1   O3   O2
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C19
CONECT      H6     1 N03
CONECT      H7     1 C04
CONECT      H8     1 N06
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 O09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 N13
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      O1     1 S
CONECT      O3     2 S    H32
CONECT      O2     1 S
CONECT      H32    1 O3
END   
HET    B3G             67
HETNAM     B3G (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-le
HETNAM   2 B3G ucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]prop
HETNAM   3 B3G ane-1-sulfonic acid
FORMUL      B3G    C22 H32 Cl1 N3 O8 S1

RESIDUE   B3H     51
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O41
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O42
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C11  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C21  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    B3H             51
HETNAM     B3H (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
FORMUL      B3H    C16 H30 O5

RESIDUE   B3I     15
CONECT      C2     3 C3   C1   I1
CONECT      C3     3 C2   C4   I2
CONECT      C5     3 C6   C4   I3
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C2   C6   C
CONECT      C4     3 C3   C5   H4
CONECT      I1     1 C2
CONECT      I2     1 C3
CONECT      I3     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      H4     1 C4
END   
HET    B3I             15
HETNAM     B3I 2,3,5-TRIIODOBENZOIC ACID
FORMUL      B3I    C7 H3 I3 O2

RESIDUE   B3J     94
CONECT      C11    4 C12  C19  N10  H1
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    4 C12  C14  C17  H4
CONECT      C14    3 C13  N15  O18
CONECT      C24    4 C25  H5   H6   C23
CONECT      C25    3 C24  C26  C30
CONECT      C16    4 C17  N15  H7   H8
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C05  C07  C08  H12
CONECT      C07    4 C06  H13  H14  H15
CONECT      C08    4 C06  H16  H17  H18
CONECT      C09    3 C04  N10  O21
CONECT      C17    4 C13  C16  H19  H20
CONECT      C19    4 C11  O20  S    H21
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C25  C29  H28
CONECT      N03    3 C02  C04  H29
CONECT      N10    3 C11  C09  H30
CONECT      N15    3 C14  C16  H31
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H32
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      S      4 C19  O2   O3   O1
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 N03
CONECT      H30    1 N10
CONECT      H31    1 N15
CONECT      H32    1 O20
CONECT      O2     1 S
CONECT      O3     2 S    H33
CONECT      O1     1 S
CONECT      C1     4 C2   C23  H34  H35
CONECT      C2     4 C1   N1   H36  H37
CONECT      N1     3 C2   C4   C3
CONECT      C4     4 N1   C5   H40  H41
CONECT      C5     4 C4   C23  H42  H43
CONECT      C23    4 C24  O22  C1   C5
CONECT      H33    1 O3
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C2
CONECT      H37    1 C2
CONECT      H40    1 C4
CONECT      H41    1 C4
CONECT      H42    1 C5
CONECT      H43    1 C5
CONECT      C3     3 N1   O5   O4
CONECT      O5     2 C3   C8
CONECT      C8     4 O5   C9   C10  C15
CONECT      C9     4 C8   H22  H23  H38
CONECT      C10    4 C8   H39  H44  H45
CONECT      C15    4 C8   H46  H47  H48
CONECT      O4     1 C3
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H38    1 C9
CONECT      H39    1 C10
CONECT      H44    1 C10
CONECT      H45    1 C10
CONECT      H46    1 C15
CONECT      H47    1 C15
CONECT      H48    1 C15
END   
HET    B3J             94
HETNAM     B3J (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperi
HETNAM   2 B3J din-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S
HETNAM   3 B3J )-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      B3J    C31 H48 N4 O10 S1

RESIDUE   B3K     27
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CF   HE2  HE3
CONECT      CF     4 CE   NZ   HF1  HF2
CONECT      NZ     3 CF  HNZ1 HNZ2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3K             27
HETNAM     B3K (3S)-3,7-DIAMINOHEPTANOIC ACID
FORMUL      B3K    C7 H16 N2 O2

RESIDUE   B3L     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA   HAA
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   HN   HNA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE2  CE1  HD
CONECT      CE2    4 CD  H3E2 H2E2 H1E2
CONECT      CE1    4 CD  H3E1 H2E1 H1E1
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HN     1 N
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT     H3E2    1 CE2
CONECT     H2E2    1 CE2
CONECT     H1E2    1 CE2
CONECT     H3E1    1 CE1
CONECT     H2E1    1 CE1
CONECT     H1E1    1 CE1
CONECT      OXT    2 C    HXT
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    B3L             25
HETSYN     B3L (S)-beta-3-homoleucine
HETNAM     B3L (3S)-3-amino-5-methylhexanoic acid
FORMUL      B3L    C7 H15 N1 O2

RESIDUE   B3M     23
CONECT      N      3 CB   HN   HNA
CONECT      CA     4 C    CB   HA   HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 N    CA   CG   HB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   SE   HD   HDA
CONECT      SE     2 CD   CF
CONECT      CF     4 SE   HF   HFA  HFB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HF     1 CF
CONECT      HFA    1 CF
CONECT      HFB    1 CF
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    B3M             23
HETNAM     B3M (3R)-3-amino-5-(methylsulfanyl)pentanoic acid
FORMUL      B3M    C6 H13 N1 O2 S1

RESIDUE   B3N     47
CONECT      O23    1 C13
CONECT      C13    3 O23  C14  N12
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N20  C18
CONECT      N20    3 C17  C22  C21
CONECT      C22    4 N20 H221 H222 H223
CONECT      C21    4 N20 H211 H212 H213
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N12    3 C13  C10  H12
CONECT      C10    4 N12  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C1   H51  H52
CONECT      C1     3 C5   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   O4   H24
CONECT      O4     2 N3   H25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H12    1 N12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H24    1 N3
CONECT      H25    1 O4
END   
HET    B3N             47
HETSYN     B3N M344
HETNAM     B3N 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benza
HETNAM   2 B3N mide
FORMUL      B3N    C16 H25 N3 O3

RESIDUE   B3O     50
CONECT      C1     4 C2   C10  C21  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H4
CONECT      C4     4 C3   C5   C9   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C22  H13
CONECT      C9     4 C4   C8   C10  H14
CONECT      C10    4 C1   C9   C11  C14
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N1   H16
CONECT      C14    3 C10  N1   O2
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C15  C19  H21
CONECT      C21    4 C1   H22  H23  H24
CONECT      C22    4 C8   H25  H26  H27
CONECT      N1     3 C13  C14  H15
CONECT      O1     1 C11
CONECT      O2     1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H15    1 N1
END   
HET    B3O             50
HETNAM     B3O (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a
HETNAM   2 B3O -hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4
HETNAM   3 B3O '(1'H)-dione
FORMUL      B3O    C22 H25 N1 O2

RESIDUE   B3P     45
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     4 C1   N2   H21  H22
CONECT      C3     4 C1   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C6   C7
CONECT      C5     4 C4   O4   H51  H52
CONECT      C6     4 C4   O5   H61  H62
CONECT      C7     4 C4   O6   H71  H72
CONECT      N2     3 C2   C8   HN2
CONECT      C8     4 N2   C9   C10  C11
CONECT      C9     4 C8   O1   H91  H92
CONECT      C10    4 C8   O2  H101 H102
CONECT      C11    4 C8   O3  H111 H112
CONECT      O1     2 C9   HO1
CONECT      O2     2 C10  HO2
CONECT      O3     2 C11  HO3
CONECT      O4     2 C5   HO4
CONECT      O5     2 C6   HO5
CONECT      O6     2 C7   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    B3P             45
HETNAM     B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLA
HETNAM   2 B3P MINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      B3P    C11 H26 N2 O6

RESIDUE   B3Q     23
CONECT      N      3 CB   HN   HNA
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   HG   HGA  CD
CONECT      CA     4 CB   C    HA   HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HNA    1 N
CONECT      CD     4 CG   CE   H8   H9
CONECT      OXT    2 C    HXT
CONECT      CE     3 CD   NF2  OF1
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      HXT    1 OXT
CONECT      NF2    3 CE   H11  H12
CONECT      OF1    1 CE
CONECT      H11    1 NF2
CONECT      H12    1 NF2
END   
HET    B3Q             23
HETSYN     B3Q (S)-beta-3-homoglutamine
HETNAM     B3Q (3S)-3,6-diamino-6-oxohexanoic acid
FORMUL      B3Q    C6 H12 N2 O3

RESIDUE   B3R     13
CONECT      C1     3 C2   C4   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   BR8
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      O7     2 C1   HO7
CONECT      BR8    1 C3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
END   
HET    B3R             13
HETNAM     B3R 3-bromophenol
FORMUL      B3R    C6 H5 Br1 O1

RESIDUE   B3S     17
CONECT      N      3 CB   H    H2
CONECT      OD     2 CG   HD
CONECT      CG     4 OD   CB   HG3  HG2
CONECT      CB     4 N    CG   CA   HB
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HD     1 OD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3S             17
HETNAM     B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID
FORMUL      B3S    C4 H9 N1 O3

RESIDUE   B3T     20
CONECT      CG     4 OD1  CD2  CB   HG
CONECT      OD1    2 CG  HOD1
CONECT      CD2    4 CG  H1D2 H2D2 H3D2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   HN   HNA
CONECT      CA     4 CB   C    HA   HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HG     1 CG
CONECT     HOD1    1 OD1
CONECT     H1D2    1 CD2
CONECT     H2D2    1 CD2
CONECT     H3D2    1 CD2
CONECT      HB     1 CB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    B3T             20
HETNAM     B3T 3-amino-2,3,5-trideoxy-D-threo-pentonic acid
FORMUL      B3T    C5 H11 N1 O3

RESIDUE   B3U     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    2 CD2  CE1
CONECT      CE1    3 NE2  ND1  NT
CONECT      ND1    3 CG   CE1 HND1
CONECT      NT     3 CE1  HNT HNTA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT     HND1    1 ND1
CONECT      HNT    1 NT
CONECT     HNTA    1 NT
CONECT      HXT    1 OXT
END   
HET    B3U             22
HETNAM     B3U 2-amino-L-histidine
FORMUL      B3U    C6 H10 N4 O2

RESIDUE   B3V     41
CONECT      N1     3 S1   C13  H1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C8
CONECT      C2     4 O06 H21C H22C H23C
CONECT      N2     3 C11  C17  C19
CONECT      O2     1 S1
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   O06
CONECT      C7     3 C6   C8   H7
CONECT      C11    4 N2   C13 H111 H112
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 N1   C11 H131 H132
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 N2   C16 H171 H172
CONECT      O06    2 C2   C6
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H1     1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    B3V             41
HETNAM     B3V N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide
FORMUL      B3V    C13 H22 N2 O3 S1

RESIDUE   B3W     37
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N4   C5
CONECT      O1     1 S1
CONECT      N4     3 S1   C22  H4
CONECT      C22    4 N4   C21 H221 H222
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C16  C11
CONECT      C16    4 N17  C20 H161 H162
CONECT      C20    4 C16 H201 H202 H203
CONECT      C5     3 S1   C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   CL8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C11    4 N17  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CL8    1 C8
CONECT      H4     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    B3W             37
HETNAM     B3W 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
FORMUL      B3W    C12 H19 Cl1 N2 O2 S1

RESIDUE   B3X     20
CONECT      OE1    1 CD
CONECT      CD     3 OE1  NE2  CG
CONECT      NE2    3 CD  HE21 HE22
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3X             20
HETNAM     B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID
FORMUL      B3X    C5 H10 N2 O3

RESIDUE   B3Y     27
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   H    H2
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CE2  CE1
CONECT      CE2    3 CD   CF2  HE2
CONECT      CF2    3 CE2  CZ   HF2
CONECT      CZ     3 CF2  OH   CF1
CONECT      OH     2 CZ   HOH
CONECT      CF1    3 CZ   CE1  HF1
CONECT      CE1    3 CD   CF1  HE1
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 CE2
CONECT      HF2    1 CF2
CONECT      HOH    1 OH
CONECT      HF1    1 CF1
CONECT      HE1    1 CE1
END   
HET    B3Y             27
HETNAM     B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID
FORMUL      B3Y    C10 H13 N1 O3

RESIDUE   B3Z     37
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N4   C5
CONECT      O2     1 S1
CONECT      N4     3 S1   C22  H4
CONECT      C22    4 N4   C21 H221 H222
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C16  C11
CONECT      C16    4 N17  C20 H161 H162
CONECT      C20    4 C16 H201 H202 H203
CONECT      C5     3 S1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   F09
CONECT      C11    4 N17  C12 H111 H112
CONECT      F09    1 C10
CONECT      C12    4 C11 H121 H122 H123
CONECT      H4     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    B3Z             37
HETNAM     B3Z N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamid
HETNAM   2 B3Z e
FORMUL      B3Z    C12 H19 F1 N2 O2 S1

RESIDUE   B40     26
CONECT      N      3 CA   CM   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   H    HB   HC
CONECT      CB     4 CA   CG   HBA  HBB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 N    HM   HMA  HMB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB     1 C
CONECT      HC     1 C
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
END   
HET    B40             26
HETSYN     B40 Methamphetamine
HETNAM     B40 (2S)-N-methyl-1-phenylpropan-2-amine
FORMUL      B40    C10 H15 N1

RESIDUE   B41     29
CONECT      O1     2 CE1  CT
CONECT      O2     2 CZ   CT
CONECT      N      3 CA   CM   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   H    HB   HC
CONECT      CB     4 CA   CG   HBA  HBB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 O1   CD1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 O2   CE1  CE2
CONECT      CM     4 N    HM   HMA  HMB
CONECT      CT     4 O1   O2   HT   HTA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB     1 C
CONECT      HC     1 C
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      HT     1 CT
CONECT      HTA    1 CT
END   
HET    B41             29
HETSYN     B41 3,4 methylenedioxy-n-methylamphetamine; MDMA; Ecstasy
HETNAM     B41 (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
FORMUL      B41    C11 H15 N O2

RESIDUE   B42     70
CONECT      O33    1 S36
CONECT      S36    4 O33  O32  C21  N28
CONECT      O32    1 S36
CONECT      C21    4 S36  H21 H21A H21B
CONECT      N28    3 S36  C5  HN28
CONECT      C5     3 N28  C2   C3
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C5   C6   H3
CONECT      C6     3 C3   S35  C4
CONECT      S35    4 C6   O30  O31  N26
CONECT      O30    1 S35
CONECT      O31    1 S35
CONECT      N26    2 S35  C9
CONECT      C9     3 N26  N25  C7
CONECT      N25    3 C9   C4  HN25
CONECT      C4     3 C6   N25  C1
CONECT      C1     3 C2   C4   H1
CONECT      C7     3 C9   C10  C8
CONECT      C10    3 C7   O29  N27
CONECT      O29    1 C10
CONECT      N27    3 C10  C16  C15
CONECT      C16    4 N27  C14  C13  H16
CONECT      C14    4 C16  C12  H14 H14A
CONECT      C12    4 C14  C11  H12 H12A
CONECT      C13    4 C16  C11  H13 H13A
CONECT      C11    4 C12  C13  H11 H11A
CONECT      C15    4 N27  C17  H15 H15A
CONECT      C17    4 C15  C18  C8   C22
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C8     3 C7   C17  O34
CONECT      O34    2 C8  HO34
CONECT      C22    4 C17  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C20  C19  H24
CONECT      C20    4 C24  H20 H20A H20B
CONECT      C19    4 C24  H19 H19A H19B
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN28    1 N28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN25    1 N25
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO34    1 O34
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    B42             70
HETSYN     B42 N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl
HETSYN   2 B42 butyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2
HETSYN   3 B42 ,4]thiadiazin-7-yl]methanesulfonamide
HETNAM     B42 N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl
HETNAM   2 B42 butyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxid
HETNAM   3 B42 o-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
FORMUL      B42    C24 H34 N4 O6 S2

RESIDUE   B43     50
CONECT      N1     3 C1   HN1 HN1A
CONECT      C1     3 N1   N4   C2
CONECT      N4     2 C1   C23
CONECT      C23    3 N4   N3   H23
CONECT      N3     2 C23  C22
CONECT      C22    3 N3   C2   N2
CONECT      C2     3 C1   C22  C3
CONECT      N2     3 C22  C17  C16
CONECT      C17    4 N2   C21  C18  H17
CONECT      C21    4 C17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C16    3 N2   C3   H16
CONECT      C3     3 C2   C16  C4
CONECT      C4     3 C3   C15  C5
CONECT      C15    3 C4   C14  H15
CONECT      C14    3 C15  C7   H14
CONECT      C7     3 C14  C6   O
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      O      2 C7   C8
CONECT      C8     3 O    C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    B43             50
HETSYN     B43 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyri
HETSYN   2 B43 midin-4-amine
HETNAM     B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 B43 7-yl-cyclopentane
FORMUL      B43    C23 H22 N4 O1

RESIDUE   B44     63
CONECT      O1     2 C1   P1
CONECT      C7     3 N9   N3   C8
CONECT      O2     2 C5   C2
CONECT      C6     3 N1   N3   H6
CONECT      C1     4 O1   C2   H1   H1A
CONECT      N1     2 C6   C9
CONECT      C5     4 O2   C4   N9   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 O2   C1   C3   H2
CONECT      O13    2 P3  HO13
CONECT      P3     4 O13  O7   O10  O12
CONECT      O7     2 P3   HO7
CONECT      O10    1 P3
CONECT      O12    2 P3   P2
CONECT      P2     4 O12  O6   O9   O11
CONECT      O6     2 P2   HO6
CONECT      O9     1 P2
CONECT      O11    2 P2   P1
CONECT      P1     4 O1   O11  O5   O8
CONECT      O5     1 P1
CONECT      O8     2 P1   HO8
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N9     3 C7   C5   C13
CONECT      N3     2 C7   C6
CONECT      C13    3 N9   N7   H13
CONECT      N7     2 C13  C8
CONECT      C8     3 C7   N7   C9
CONECT      C9     3 N1   C8   N6
CONECT      N6     3 C9   C10  HN6
CONECT      C10    4 N6   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C18  C14
CONECT      C18    3 C12  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C12  C15  H14
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
xxCONECT     HO13    1 O13
xxCONECT      HO7    1 O7
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H13    1 C13
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    B44             63
HETNAM     B44 N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphospha
HETNAM   2 B44 te)
FORMUL      B44    C18 H24 N5 O13 P3

RESIDUE   B45     63
CONECT      C6     3 C1   C5   H6
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C18  C14  H19
CONECT      C24    3 C23  C25  H24
CONECT      C20    3 C21  C16  C25
CONECT      C16    3 C17  C20  C13
CONECT      C18    3 C17  C19  C28
CONECT      C13    3 C16  C14  C12
CONECT      C14    3 C19  C13  N9
CONECT      C3     3 C2   C4   N9
CONECT      C23    3 C22  C24  F27
CONECT      C2     3 C1   C3   CL8
CONECT      C4     3 C5   C3   CL7
CONECT      C25    3 C24  C20 CL26
CONECT      C10    3 N11  N9   O15
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C33    4 C32  C28  H33 H33A
CONECT      C30    4 C29  N31  H30 H30A
CONECT      C32    4 C33  N31  H32 H32A
CONECT      C28    4 C18  C29  C33  H28
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      C34    4 C35  C36  N31  H34
CONECT      N11    3 C10  C12 HN11
CONECT      N9     3 C14  C3   C10
CONECT      N31    3 C30  C32  C34
CONECT      O15    1 C10
CONECT      F27    1 C23
CONECT      CL8    1 C2
CONECT      CL7    1 C4
CONECT     CL26    1 C25
CONECT      H6     1 C6
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H34    1 C34
CONECT     HN11    1 N11
END   
HET    B45             63
HETNAM     B45 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1
HETNAM   2 B45 -(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2
HETNAM   3 B45 (1H)-one
FORMUL      B45    C28 H27 Cl3 F1 N3 O1

RESIDUE   B46     52
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   O28
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     3 C7   N9   HN8
CONECT      N9     2 C5   N8
CONECT      C11    3 C7   S12  C15
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  N14  C22
CONECT      N14    2 C13  C15
CONECT      C15    3 C11  N14  N16
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N16  C20  H21 H21A
CONECT      C22    3 C13  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H27
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    2 C29  C31
CONECT      C31    2 C30  H31
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      HN8    1 N8
END   
HET    B46             52
HETNAM     B46 prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3
HETNAM   2 B46 -thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
FORMUL      B46    C21 H22 N6 O2 S1

RESIDUE   B47     52
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C13
CONECT      N10    3 C9   N11 HN10
CONECT      N11    2 C7   N10
CONECT      C13    3 C9   S14  C17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  N16  C25
CONECT      N16    2 C15  C17
CONECT      C17    3 C13  N16  N18
CONECT      N18    3 C17  C19  C24
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21 HO22
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 N18  C23  H24 H24A
CONECT      C25    3 C15  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     HN10    1 N10
END   
HET    B47             52
HETNAM     B47 methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-th
HETNAM   2 B47 iazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
FORMUL      B47    C20 H23 N5 O3 S1

RESIDUE   B48     29
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C9
CONECT      N6     3 C5   N8   HN6
CONECT      N8     2 C3   N6
CONECT      C9     3 C5   S10  C13
CONECT      S10    2 C9   C11
CONECT      C11    3 S10  N12  C15
CONECT      N12    2 C11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 C11  C16  S19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  S19  H18
CONECT      S19    2 C15  C18
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN6    1 N6
END   
HET    B48             29
HETNAM     B48 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiop
HETNAM   2 B48 hen-2-yl-1,3-thiazole
FORMUL      B48    C12 H11 N3 S3

RESIDUE   B49     56
CONECT      C4     4 C14  H4   H4A  H4B
CONECT      C5     3 C6   C15  H5
CONECT      C6     3 C5   C16  H6
CONECT      C7     3 C15  C17  H7
CONECT      C13    3 C3   C18  C19
CONECT      C15    3 C5   C7   F29
CONECT      C17    3 C7   C20  C16
CONECT      C20    3 C17  C21  C12
CONECT      C21    3 C20  N24  O27
CONECT      C22    3 C19  N25  O28
CONECT      C3     4 C13  H3   H3A  H3B
CONECT      C12    3 C20  C18  H12
CONECT      C14    3 C4   C19  N23
CONECT      C16    3 C6   C17  N24
CONECT      C18    3 C13  C12  N23
CONECT      C19    3 C13  C22  C14
CONECT      N23    3 C14  C18 HN23
CONECT      N24    3 C21  C16 HN24
CONECT      N25    3 C22 HN25  C37
CONECT      O27    1 C21
CONECT      O28    1 C22
CONECT      F29    1 C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H12    1 C12
CONECT     HN23    1 N23
CONECT     HN24    1 N24
CONECT     HN25    1 N25
CONECT      C37    4 N25  C38  H14  H15
CONECT      C38    4 C37  N4   H16  H17
CONECT      N4     3 C38  C39  C40
CONECT      C39    4 N4   C42  H18  H19
CONECT      C40    4 N4   C41  H20  H21
CONECT      C41    4 C40  H22  H23  H24
CONECT      C42    4 C39  H25  H26  H27
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C41
CONECT      H25    1 C42
CONECT      H26    1 C42
CONECT      H27    1 C42
END   
HET    B49             56
HETSYN     B49 SUNITINIB
HETNAM     B49 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-di
HETNAM   2 B49 hydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol
HETNAM   3 B49 e-3-carbo xamide
FORMUL      B49    C22 H27 F1 N4 O2

RESIDUE   B4A     63
CONECT      N12    3 C13  C11  H1
CONECT      C13    3 N12  C14  O21
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C15  C19  H3
CONECT      C26    3 N25  N27  S37
CONECT      C28    3 N27  C29  O36
CONECT      C01    4 C02  C06  H4   H5
CONECT      C02    4 C01  N03  H6   H7
CONECT      N03    3 C02  C04  C23
CONECT      C04    4 N03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    4 C01  C05  N07  H12
CONECT      N07    3 C06  C08  H13
CONECT      C08    3 N07  N09  S22
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  C11
CONECT      C11    3 N12  N10  S22
CONECT      C14    4 C13  C15  H14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      O21    1 C13
CONECT      S22    2 C08  C11
CONECT      C23    3 N03  N24  S37
CONECT      N24    2 C23  N25
CONECT      N25    2 C26  N24
CONECT      N27    3 C26  C28  H19
CONECT      C29    4 C28  C30  H20  H21
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C33  C35  H25
CONECT      C35    3 C30  C34  H26
CONECT      O36    1 C28
CONECT      S37    2 C26  C23
CONECT      H1     1 N12
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 N07
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C35
END   
HET    B4A             63
HETNAM     B4A 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadi
HETNAM   2 B4A azol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}a
HETNAM   3 B4A cetamide
FORMUL      B4A    C25 H26 N8 O2 S2

RESIDUE   B4B     53
CONECT      C01    4 C02  N06  H1   H2
CONECT      C02    4 C01  N03  H3   H4
CONECT      N03    3 C02  C04  C07
CONECT      C04    4 N03  C05  H5   H6
CONECT      C05    4 C04  N06  H7   H8
CONECT      N06    3 C01  C05  H9
CONECT      C07    3 N03  C08  C12
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C08  C10  H12
CONECT      C10    3 C09  C11  C13
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C07  C11  H14
CONECT      C13    3 C10  C14  C21
CONECT      C14    3 C13  N15  H15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  N20
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  N19  H16
CONECT      N19    2 C18  N20
CONECT      N20    3 C16  N19  C21
CONECT      C21    3 C13  N20  H17
CONECT      C22    3 C17  C23  C27
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  N31
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C29  N31  H23
CONECT      N31    2 C26  C30
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 N06
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
END   
HET    B4B             53
HETNAM     B4B 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3
HETNAM   2 B4B -yl]quinoline
FORMUL      B4B    C25 H22 N6

RESIDUE   B4C     97
CONECT      C10    3 C9   C11  H10
CONECT      C12    3 C13  C11  H12
CONECT      C21    3 C20  C22  H21
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C30  N4   H25
CONECT      C24    3 C15  O4   N4
CONECT      C23    3 C18  C22  H23
CONECT      C13    3 C12  C8   H13
CONECT      C14    3 C5   O3   N3
CONECT      C19    3 C18  C20  H19
CONECT      C18    3 C23  C19  C17
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C24  C16  N3   H15
CONECT      C8     3 C13  C7   C9
CONECT      C7     4 C8   O2   H7   H7A
CONECT      C5     4 C14  C4   N2   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C30    4 C25  C31  O5   H30
CONECT      C31    3 C30  O6   N6
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C9     3 C10  C8   H9
CONECT      C11    3 C10  C12  H11
CONECT      O2     2 C7   C6
CONECT      C6     3 O2   O1   N2
CONECT      O1     1 C6
CONECT      N2     3 C5   C6   HN2
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      O3     1 C14
CONECT      N3     3 C14  C15  HN3
CONECT      C20    3 C21  C19  H20
CONECT      C22    3 C21  C23  H22
CONECT      O4     1 C24
CONECT      N4     3 C25  C24  HN4
CONECT      C29    4 C28  N5   H29 H29A
CONECT      O5     2 C30  HO5
CONECT      O6     2 C31  C37
CONECT      C37    3 O6   C36  C32
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C37  C33  N6
CONECT      N6     2 C31  C32
CONECT      N5     3 C29  HN5 HN5A
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H30    1 C30
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN3    1 N3
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN4    1 N4
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HO5    1 O5
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    B4C             97
HETNAM     B4C benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1
HETNAM   2 B4C ,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-p
HETNAM   3 B4C henylpropyl]carbamoyl}pentyl]carbamate
FORMUL      B4C    C37 H48 N6 O6

RESIDUE   B4D     36
CONECT      C01    3 C02  H01 H01A
CONECT      C02    3 C01  C03  H02
CONECT      C03    4 C02  S04  H03 H03A
CONECT      S04    2 C03  C05
CONECT      C05    4 S04  C06  H05 H05A
CONECT      C06    4 C05  N07  N22  H06
CONECT      N07    3 C06  C08 HN07
CONECT      C08    3 N07  C09  C18
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09 CL11  C12
CONECT     CL11    1 C10
CONECT      C12    3 C10  S13  C17
CONECT      S13    4 C12  N14  O15  O16
CONECT      N14    3 S13 HN14 HN1A
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C08  C17  S19
CONECT      S19    4 C18  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 C06  S19 HN22
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     HN07    1 N07
CONECT      H09    1 C09
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H17    1 C17
CONECT     HN22    1 N22
END   
HET    B4D             36
HETNAM     B4D (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-di
HETNAM   2 B4D hydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxi
HETNAM   3 B4D de
FORMUL      B4D    C11 H14 Cl1 N3 O4 S3

RESIDUE   B4E     38
CONECT      C02    3 C03  C07  CL1
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  O23
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  C08
CONECT      C07    3 C02  C06  H3
CONECT      C08    3 C06  C09  C16
CONECT      C09    3 C08  N10  H4
CONECT      C12    3 C13  N11  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  N15  N17
CONECT      C16    3 C08  N11  N15
CONECT      C18    4 C19  N17  H7   H8
CONECT      C19    4 C18  O20  H9   H10
CONECT      C21    4 C22  O20  H11  H12
CONECT      C22    4 C21  O23  H13  H14
CONECT      N10    2 C09  N11
CONECT      N11    3 C12  C16  N10
CONECT      N15    2 C14  C16
CONECT      N17    3 C14  C18  H15
CONECT      O20    2 C19  C21
CONECT      O23    2 C04  C22
CONECT      CL1    1 C02
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 N17
END   
HET    B4E             38
HETNAM     B4E cyclical inhibitor OD36
FORMUL      B4E    C16 H15 Cl1 N4 O2

RESIDUE   B4F     78
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   N2
CONECT      N1     3 C1   C3   H1
CONECT      N2     3 C1   C2   H2
CONECT      C2     4 N2   C3   C5   H3
CONECT      C3     4 N1   C2   C4   H4
CONECT      C4     4 C3   S1   H5   H6
CONECT      S1     2 C4   C5
CONECT      C5     4 C2   S1   C6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    3 C9   O2   N3
CONECT      O2     1 C10
CONECT      N3     3 C10  C11  H16
CONECT      C11    4 N3   C12  H17  H18
CONECT      C12    4 C11  N4   H19  H20
CONECT      N4     3 C12  C13  H21
CONECT      C13    3 N4   O3   C14
CONECT      O3     1 C13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C19  H22
CONECT      C16    3 C14  C17  H23
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     2 C20  H25
CONECT      O5     1 C20
CONECT      C21    3 C18  C22  C29
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  O6   C26
CONECT      O6     2 C25  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C22  C26  O7
CONECT      O7     2 C27  C28
CONECT      C28    3 O7   C29  C30
CONECT      C29    3 C21  C28  C33
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  O8   C32
CONECT      O8     1 C31
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C29  C32  H32
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 N4
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 O4
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 O6
CONECT      H29    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C33
END   
HET    B4F             78
HETNAM     B4F biotin-4-fluorescein
FORMUL      B4F    C33 H32 N4 O8 S1

RESIDUE   B4G     66
CONECT      C1A    4 C2A  O1   O5   H1A
CONECT      C2A    4 C1A  C3A  O2   H2A
CONECT      C3A    4 C2A  C4A  O3   H3A
CONECT      C4A    4 C3A  C5A  O4   H4A
CONECT      C5A    4 C4A  C6A  O5   H5A
CONECT      C6A    4 C5A  O6  H6A1 HC6A
CONECT      O1     2 C1A  H1
CONECT      O2     2 C2A  H2
CONECT      O3     2 C3A  H3
CONECT      O4     2 C4A  CJ1
CONECT      O5     2 C1A  C5A
CONECT      O6     2 C6A  H6
CONECT      CJ1    4 O4   CJ2  OJ5  HJ1
CONECT      CJ2    4 CJ1  CJ3  OJ2  HJ2
CONECT      CJ3    4 CJ2  CJ4  OJ3  HJ3
CONECT      CJ4    4 CJ3  CJ5  OJ4  HJ4
CONECT      CJ5    4 CJ4  CJ6  OJ5  HJ5
CONECT      CJ6    4 CJ5  OJ6 HJ61 HJ62
CONECT      OJ2    2 CJ2  HA
CONECT      OJ3    2 CJ3  HB
CONECT      OJ4    2 CJ4  CQ1
CONECT      OJ5    2 CJ1  CJ5
CONECT      OJ6    2 CJ6  HJ6
CONECT      CQ1    4 OJ4  CQ2  OQ5  HQ1
CONECT      CQ2    4 CQ1  CQ3  OQ2  HQ2
CONECT      CQ3    4 CQ2  CQ4  OQ3  HQ3
CONECT      CQ4    4 CQ3  CQ5  OQ4  HQ4
CONECT      CQ5    4 CQ4  CQ6  OQ5  HQ5
CONECT      CQ6    4 CQ5  OQ6 HQ61 HQ62
CONECT      OQ2    2 CQ2  HC
CONECT      OQ3    2 CQ3  HD
CONECT      OQ4    2 CQ4  HE
CONECT      OQ5    2 CQ1  CQ5
CONECT      OQ6    2 CQ6  HQ6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     HC6A    1 C6A
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H6     1 O6
CONECT      HJ1    1 CJ1
CONECT      HJ2    1 CJ2
CONECT      HJ3    1 CJ3
CONECT      HJ4    1 CJ4
CONECT      HJ5    1 CJ5
CONECT     HJ61    1 CJ6
CONECT     HJ62    1 CJ6
CONECT      HA     1 OJ2
CONECT      HB     1 OJ3
CONECT      HJ6    1 OJ6
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 CQ4
CONECT      HQ5    1 CQ5
CONECT     HQ61    1 CQ6
CONECT     HQ62    1 CQ6
CONECT      HC     1 OQ2
CONECT      HD     1 OQ3
CONECT      HE     1 OQ4
CONECT      HQ6    1 OQ6
END   
HET    B4G             66
HETSYN     B4G BETA-1,4-GALACTOTRIOSIDE
HETNAM     B4G GALACTOTRIOSE
FORMUL      B4G    C18 H32 O16

RESIDUE   B4H     19
CONECT      OAC    1 NAN
CONECT      NAN    3 OAC  OAD  CAL
CONECT      OAD    1 NAN
CONECT      CAL    3 NAN  CAH  CAG
CONECT      CAH    3 CAL  CAM  H1
CONECT      CAG    3 CAL  CAF  H2
CONECT      CAF    3 CAG  CAK  H3
CONECT      CAK    3 CAF  CAM  H4
CONECT      CAM    3 CAH  CAK  CAJ
CONECT      CAJ    3 CAM  OAB  NAI
CONECT      OAB    1 CAJ
CONECT      NAI    2 CAJ  CAA
CONECT      CAA    3 NAI  H6   H7
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAK
CONECT      H6     1 CAA
CONECT      H7     1 CAA
END   
HET    B4H             19
HETNAM     B4H N-methylidene-3-nitrobenzamide
FORMUL      B4H    C8 H6 N2 O3

RESIDUE   B4I     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H3
CONECT      C16    3 C15  C17  H4
CONECT      C3     3 C2   C4   H5
CONECT      C5     3 C6   C4   H6
CONECT      C15    3 C16  C14  H7
CONECT      C18    3 C17  C19  H8
CONECT      C31    3 C30  C32  H9
CONECT      C35    3 C30  C34  H10
CONECT      C33    3 C32  C34  H11
CONECT      C17    3 C16  C18  C23
CONECT      C4     3 C3   C5   C7
CONECT      C14    3 C15  C19  C13
CONECT      C30    3 C31  C35  C27
CONECT      C19    3 C18  C14  N20
CONECT      C32    3 C31  C33 CL37
CONECT      C34    3 C35  C33 CL36
CONECT      C23    3 C17  O25  O24
CONECT      C10    4 C9   C11  H12  H13
CONECT      C9     4 C10  C8   H14  H15
CONECT      C11    4 C10  N12  H16  H17
CONECT      C7     4 C4   C8   N12  H18
CONECT      C8     4 C9   C7   O26  H19
CONECT      C13    4 C14  N12  H20  H21
CONECT      C28    4 C27  O29  H22  H23
CONECT      C27    4 C30  C28  O26  H24
CONECT      N20    3 C19  O22  O21
CONECT      N12    3 C11  C7   C13
CONECT      O25    1 C23
CONECT      O22    1 N20
CONECT      O24    2 C23  H26
CONECT      O21    1 N20
CONECT      O29    2 C28  H27
CONECT      O26    2 C8   C27
CONECT     CL37    1 C32
CONECT     CL36    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C16
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C31
CONECT      H10    1 C35
CONECT      H11    1 C33
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C27
CONECT      H26    1 O24
CONECT      H27    1 O29
END   
HET    B4I             63
HETNAM     B4I 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyeth
HETNAM   2 B4I oxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
FORMUL      B4I    C27 H26 Cl2 N2 O6

RESIDUE   B4J     59
CONECT      C1     3 C2   C6   O18
CONECT      C2     3 C1   C3   O20
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C5   N8   O22
CONECT      N8     3 C7   C9   H4
CONECT      C9     4 N8   C10  H5   H6
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H10
CONECT      C16    3 C14  O17  N29
CONECT      O17    1 C16
CONECT      O18    2 C1   C19
CONECT      C19    4 O18  H11  H12  H13
CONECT      O20    2 C2   C21
CONECT      C21    4 O20  H14  H15  H16
CONECT      O22    1 C7
CONECT      C23    3 C24  C28  N32
CONECT      C24    3 C23  C25  S31
CONECT      C25    4 C24  N26  H17  H18
CONECT      N26    3 C25  C27  C33
CONECT      C27    4 N26  C28  H20  H21
CONECT      C28    4 C23  C27  H22  H23
CONECT      N29    3 C16  C30  H24
CONECT      C30    3 N29  S31  N32
CONECT      S31    2 C24  C30
CONECT      N32    2 C23  C30
CONECT      C33    4 N26  H25  H26  H27
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 N8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 N29
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C33
END   
HET    B4J             59
HETNAM     B4J 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]t
HETNAM   2 B4J hiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benz
HETNAM   3 B4J amide
FORMUL      B4J    C24 H26 N4 O4 S1

RESIDUE   B4K     33
CONECT      C10    3 N09  C11  C14
CONECT      C13    3 C05  C08  C12
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  O18  C19
CONECT      C21    3 C14  C19  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  H6
CONECT      C05    3 C13  N04  N06
CONECT      N06    2 C05  N07
CONECT      N07    3 N06  C08  H7
CONECT      C08    3 C13  N07  N09
CONECT      N09    2 C10  C08
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C10  C15  C21
CONECT      C16    3 C15  C17  H10
CONECT      O18    2 C17  H11
CONECT      C19    3 C17  C21  O20
CONECT      O20    2 C19  H12
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 N04
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 O18
CONECT      H12    1 O20
CONECT      H7     1 N07
END   
HET    B4K             33
HETNAM     B4K ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]
HETNAM   2 B4K pyridin-3-yl]ethanamide
FORMUL      B4K    C14 H12 N4 O3

RESIDUE   B4L     38
CONECT      C10    3 C09  N11  H1
CONECT      C13    4 N01  C14  C18  H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      N01    3 C13  C02  H5
CONECT      C02    3 N01  N03  N08
CONECT      C04    3 C06  N03  O05
CONECT      C06    3 C04  C07  N11
CONECT      C07    3 C06  C09  N08
CONECT      C09    3 C10  C07  H6
CONECT      N11    3 C10  C06  H7
CONECT      C12    4 N03  H8   H9   H10
CONECT      C14    4 C13  N15  H11  H12
CONECT      C16    4 C17  N15  H13  H14
CONECT      C18    4 C13  C17  H15  H16
CONECT      C19    4 N15  H17  H18  H19
CONECT      N03    3 C02  C04  C12
CONECT      N08    2 C02  C07
CONECT      N15    3 C14  C16  C19
CONECT      O05    1 C04
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 N01
CONECT      H6     1 C09
CONECT      H7     1 N11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
END   
HET    B4L             38
HETNAM     B4L 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H
HETNAM   2 B4L }-pyrrolo[3,2-d]pyrimidin-4-one
FORMUL      B4L    C13 H19 N5 O1

RESIDUE   B4M      5
CONECT      C1     4 BR2  BR1  BR3  H1
CONECT      BR2    1 C1
CONECT      BR1    1 C1
CONECT      BR3    1 C1
CONECT      H1     1 C1
END   
HET    B4M              5
HETSYN     B4M Bromoform
HETNAM     B4M tris(bromanyl)methane
FORMUL      B4M    C1 H1 Br3

RESIDUE   B4N     32
CONECT      CAG    3 CAK  CAQ  HAG
CONECT      CAK    3 CAG  CAS  HAK
CONECT      CAS    3 CAK  NAU  CAL
CONECT      NAU    3 CAS  OAD  OAA
CONECT      OAD    1 NAU
CONECT      OAA    1 NAU
CONECT      CAL    3 CAS  CAH  HAL
CONECT      CAH    3 CAL  CAQ  HAH
CONECT      CAQ    3 CAG  CAH  OAO
CONECT      OAO    2 CAQ  PAW
CONECT      PAW    4 OAO  OAF  OAC  OAP
CONECT      OAF    2 PAW HOAF
CONECT      OAC    1 PAW
CONECT      OAP    2 PAW  CAR
CONECT      CAR    3 OAP  CAI  CAJ
CONECT      CAI    3 CAR  CAM  HAI
CONECT      CAM    3 CAI  CAT  HAM
CONECT      CAT    3 CAM  NAV  CAN
CONECT      NAV    3 CAT  OAE  OAB
CONECT      OAE    1 NAV
CONECT      OAB    1 NAV
CONECT      CAN    3 CAT  CAJ  HAN
CONECT      CAJ    3 CAR  CAN  HAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
xxCONECT     HOAF    1 OAF
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
END   
HET    B4N             32
HETNAM     B4N bis(4-nitrophenyl) hydrogen phosphate
FORMUL      B4N    C12 H9 N2 O8 P1

RESIDUE   B4O     32
CONECT      C1     4 C3   C    H1   H2
CONECT      C2     4 C4   C    H3   H4
CONECT      C3     4 C1   C5   H5   H6
CONECT      C4     4 C2   C5   H7   H8
CONECT      C5     4 C3   C4   H9   H10
CONECT      O1     1 C9
CONECT      C9     3 O1   N    C10
CONECT      N      3 C9   O    C6
CONECT      O      2 N    H11
CONECT      C10    3 C9   C8   H12
CONECT      C8     3 C10  C11  C7
CONECT      C11    4 C8   H13  H14  H15
CONECT      C7     3 C8   C6   H16
CONECT      C6     3 N    C7   C
CONECT      C      4 C1   C2   C6   H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 O
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C7
CONECT      H17    1 C
END   
HET    B4O             32
HETNAM     B4O 6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
FORMUL      B4O    C12 H17 N1 O2

RESIDUE   B4P     81
CONECT      PA     4 O1A  O2A  O3A  O5E
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O5F
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O5E    2 PA   C5E
CONECT      C5E    4 O5E  C4E H51A H52A
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3A
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2A
CONECT      C1E    4 O4E  C2E  N9A  H1E
CONECT      N9A    3 C1E  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5F    2 PD   C5F
CONECT      C5F    4 O5F  C4F H51B H52B
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3B
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2B
CONECT      C1F    4 O4F  C2F  N9B  H1F
CONECT      N9B    3 C1F  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H61B H62B
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
CONECT     H51A    1 C5E
CONECT     H52A    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3A    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2A    1 O2E
CONECT      H1E    1 C1E
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51B    1 C5F
CONECT     H52B    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3B    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2B    1 O2F
CONECT      H1F    1 C1F
CONECT      H8B    1 C8B
CONECT     H61B    1 N6B
CONECT     H62B    1 N6B
CONECT      H2B    1 C2B
END   
HET    B4P             81
HETNAM     B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE
FORMUL      B4P    C20 H28 N10 O19 P4

RESIDUE   B4Q     55
CONECT      C1     4 C2   C    H1   H2
CONECT      N1     3 C15  C16  H3
CONECT      C2     3 C1   C3   C7
CONECT      N2     2 C15  C21
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C22
CONECT      C12    4 C11  N    H11  H12
CONECT      C13    4 C14  N    H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 N1   N2   C14
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N2   C16  C20
CONECT      C22    3 C11  C23  H21
CONECT      C23    3 C8   C22  C24
CONECT      C24    4 C23  H22  H23  H24
CONECT      C      4 C1   H25  H26  H27
CONECT      N      3 C12  C13  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 N
END   
HET    B4Q             55
HETSYN     B4Q CAM4739
HETNAM     B4Q 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-
HETNAM   2 B4Q methyl-phenyl]methyl]ethanamine
FORMUL      B4Q    C25 H27 N3

RESIDUE   B4R     80
CONECT      O10    1 S8
CONECT      S8     4 O10  O9   C5   N11
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C39  H1
CONECT      C39    3 C6   C2   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C39  C3   B1
CONECT      B1     3 C2   O3   O4
CONECT      O3     2 B1   H5
CONECT      O4     2 B1   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H7   H8
CONECT      C13    4 C12  C15  C14  H9
CONECT      C15    4 C13  H10  H11  H12
CONECT      C14    4 C13  H13  H14  H15
CONECT      C16    4 N11  C17  H16  H17
CONECT      C17    4 C16  O18  C19  H18
CONECT      O18    2 C17  H19
CONECT      C19    4 C17  C32  N20  H20
CONECT      C32    4 C19  C33  H21  H22
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H23
CONECT      C37    3 C38  C36  H24
CONECT      C36    3 C37  C35  H25
CONECT      C35    3 C36  C34  H26
CONECT      C34    3 C33  C35  H27
CONECT      N20    3 C19  C21  H28
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H29
CONECT      C25    4 C24  C44  H30  H31
CONECT      C44    4 C25  O26  H32  H33
CONECT      O26    2 C44  C27
CONECT      C27    4 O26  C31  O28  H34
CONECT      C31    4 C24  C27  C30  H35
CONECT      C30    4 C31  C29  H36  H37
CONECT      O28    2 C27  C29
CONECT      C29    4 C30  O28  H38  H39
CONECT      H1     1 C6
CONECT      H2     1 C39
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 O4
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 O18
CONECT      H20    1 C19
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C38
CONECT      H24    1 C37
CONECT      H25    1 C36
CONECT      H26    1 C35
CONECT      H27    1 C34
CONECT      H28    1 N20
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C44
CONECT      H33    1 C44
CONECT      H34    1 C27
CONECT      H35    1 C31
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C29
CONECT      H39    1 C29
END   
HET    B4R             80
HETNAM     B4R {4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b
HETNAM   2 B4R ]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl
HETNAM   3 B4R }(2-methylpropyl)sulfamoyl]phenyl}boronic acid
FORMUL      B4R    C28 H39 B1 N2 O9 S1

RESIDUE   B4S     30
CONECT      O2     1 S
CONECT      S      4 O2   O1   N    C10
CONECT      O1     1 S
CONECT      N      3 S    H1   H2
CONECT      C10    3 S    C9   C11
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C9   C7   H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C7   H6
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   C13  C5
CONECT      C13    3 C6   C1   H7
CONECT      C1     3 C13  F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   C2   H9
CONECT      C2     3 C1   C4   C3
CONECT      C3     4 C2   F2   F3   F4
CONECT      F2     1 C3
CONECT      F3     1 C3
CONECT      F4     1 C3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C5
CONECT      H9     1 C4
END   
HET    B4S             30
HETNAM     B4S 3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
FORMUL      B4S    C13 H9 F4 N1 O2 S1

RESIDUE   B4T    194
CONECT      O1     1 S
CONECT      S      4 O1   O2   O3   C23
CONECT      O2     1 S
CONECT      O3     2 S    H29
CONECT      C23    3 S    C24  C22
CONECT      C24    3 C23  C1   H1
CONECT      C1     3 C24  C    C2
CONECT      C      3 C1   O    C21
CONECT      O      2 C    H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     3 C2   C27  C4
CONECT      C27    3 C3   O12  C7
CONECT      O12    2 C27  H5
CONECT      C4     3 C3   C5   H6
CONECT      C22    3 C23  C21  H7
CONECT      C21    3 C    C22  C20
CONECT      C20    4 C21  C19  H8   H9
CONECT      C19    3 C20  C25  C18
CONECT      C25    3 C19  O4   C15
CONECT      O4     2 C25  C28
CONECT      C28    4 O4   C29  H10  H11
CONECT      C29    4 C28  O30  H12  H13
CONECT      O30    2 C29  C30
CONECT      C30    4 O30  C33  H14  H15
CONECT      C33    4 C30  O34  H16  H17
CONECT      O34    2 C33  C31
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  S1   C16
CONECT      S1     4 C17  O5   O7   O6
CONECT      O5     1 S1
CONECT      O7     1 S1
CONECT      O6     2 S1   H18
CONECT      C16    3 C17  C15  H20
CONECT      C15    3 C25  C16  C14
CONECT      C14    4 C15  C13  H21  H22
CONECT      C13    3 C14  C26  C12
CONECT      C26    3 C13  O8   C9
CONECT      O8     2 C26  H23
CONECT      C12    3 C13  C11  H24
CONECT      C11    3 C12  S2   C10
CONECT      S2     4 C11  O9   O11  O10
CONECT      O9     1 S2
CONECT      O11    1 S2
CONECT      O10    2 S2   H30
CONECT      C10    3 C11  C9   H25
CONECT      C9     3 C26  C10  C8
CONECT      C8     4 C9   C7   H26  H27
CONECT      C7     3 C27  C8   C6
CONECT      C6     3 C7   C5   H28
CONECT      C5     3 C4   C6   S3
CONECT      S3     4 C5   O15  O14  O13
CONECT      O15    1 S3
CONECT      O14    1 S3
CONECT      O13    2 S3   H31
CONECT      H1     1 C24
CONECT      H2     1 O
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O12
CONECT      H6     1 C4
CONECT      H7     1 C22
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H19    1 C18
CONECT      H20    1 C16
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 O8
CONECT      H24    1 C12
CONECT      H25    1 C10
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C6
CONECT      C31    4 O34  C32  H32  H33
CONECT      C32    4 C31  O16  H34  H35
CONECT      O16    2 C32  C35
CONECT      C35    4 O16  C36  H36  H37
CONECT      C36    4 C35  O17  H38  H39
CONECT      O17    2 C36  C38
CONECT      C38    4 O17  C39  H40  H41
CONECT      C39    4 C38  O18  H42  H43
CONECT      O18    2 C39  C41
CONECT      C41    4 O18  C42  H44  H45
CONECT      C42    4 C41  O19  H46  H47
CONECT      O19    2 C42  C44
CONECT      C44    4 O19  C45  H48  H49
CONECT      C45    4 C44  O20  H50  H51
CONECT      O20    2 C45  C47
CONECT      C47    4 O20  C48  H52  H53
CONECT      C48    4 C47  O21  H54  H55
CONECT      O21    2 C48  C50
CONECT      C50    4 O21  C51  H56  H57
CONECT      C51    4 C50  O22  H58  H59
CONECT      O22    2 C51  C53
CONECT      C53    4 O22  C54  H60  H61
CONECT      C54    4 C53  O23  H62  H63
CONECT      O23    2 C54  C56
CONECT      C56    4 O23  C57  H64  H65
CONECT      C57    4 C56  O24  H66  H67
CONECT      O24    2 C57  C59
CONECT      C59    4 O24  C60  H68  H69
CONECT      C60    4 C59  O25  H70  H71
CONECT      O25    2 C60  C62
CONECT      C62    4 O25  C63  H72  H73
CONECT      C63    4 C62  O26  H74  H75
CONECT      O26    2 C63  C65
CONECT      C65    4 O26  C66  H76  H77
CONECT      C66    4 C65  O27  H78  H79
CONECT      O27    2 C66  C68
CONECT      C68    4 O27  C69  H80  H81
CONECT      C69    4 C68  O28  H82  H83
CONECT      O28    2 C69  C71
CONECT      C71    4 O28  C72  H84  H85
CONECT      C72    4 C71  O29  H86  H87
CONECT      O29    2 C72  C74
CONECT      C74    4 O29  C75  H88  H89
CONECT      C75    4 C74  O31  H90  H91
CONECT      O31    2 C75  C76
CONECT      C76    4 O31  H93  H94  H95
CONECT      H29    1 O3
CONECT      H18    1 O6
CONECT      H30    1 O10
CONECT      H31    1 O13
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C41
CONECT      H45    1 C41
CONECT      H46    1 C42
CONECT      H47    1 C42
CONECT      H48    1 C44
CONECT      H49    1 C44
CONECT      H50    1 C45
CONECT      H51    1 C45
CONECT      H52    1 C47
CONECT      H53    1 C47
CONECT      H54    1 C48
CONECT      H55    1 C48
CONECT      H56    1 C50
CONECT      H57    1 C50
CONECT      H58    1 C51
CONECT      H59    1 C51
CONECT      H60    1 C53
CONECT      H61    1 C53
CONECT      H62    1 C54
CONECT      H63    1 C54
CONECT      H64    1 C56
CONECT      H65    1 C56
CONECT      H66    1 C57
CONECT      H67    1 C57
CONECT      H68    1 C59
CONECT      H69    1 C59
CONECT      H70    1 C60
CONECT      H71    1 C60
CONECT      H72    1 C62
CONECT      H73    1 C62
CONECT      H74    1 C63
CONECT      H75    1 C63
CONECT      H76    1 C65
CONECT      H77    1 C65
CONECT      H78    1 C66
CONECT      H79    1 C66
CONECT      H80    1 C68
CONECT      H81    1 C68
CONECT      H82    1 C69
CONECT      H83    1 C69
CONECT      H84    1 C71
CONECT      H85    1 C71
CONECT      H86    1 C72
CONECT      H87    1 C72
CONECT      H88    1 C74
CONECT      H89    1 C74
CONECT      H90    1 C75
CONECT      H91    1 C75
CONECT      H93    1 C76
CONECT      H94    1 C76
CONECT      H95    1 C76
END   
HET    B4T            194
HETNAM     B4T mono-PEGylated sulfonatocalix[4]arene
FORMUL      B4T    C63 H94 O33 S4

RESIDUE   B4U     64
CONECT      C1     3 C4   N24  H1
CONECT      C2     3 C4   N27  H2
CONECT      C3     3 C10  C5   C6
CONECT      C7     3 N25  N26  N30
CONECT      C8     3 C9   C5   H3
CONECT      C9     3 C8   N28  H4
CONECT      C10    3 C3   N28  O32
CONECT      C11    4 C12  C18  H5   H6
CONECT      C12    4 C11  C18  H7   H8
CONECT      C13    4 C15  C17  H9   H10
CONECT      C14    4 C16  C17  H11  H12
CONECT      C15    4 C13  N29  H13  H14
CONECT      C16    4 C14  N29  H15  H16
CONECT      C19    4 C18  H17  H18  H19
CONECT      C20    4 C23  H20  H21  H22
CONECT      C21    4 N29  H23  H24  H25
CONECT      C22    4 C23  N28  H26  H27
CONECT      N25    2 C7   C5
CONECT      N26    2 C7   C6
CONECT      N29    3 C15  C16  C21
CONECT      C4     3 C1   C2   N30
CONECT      C5     3 C3   C8   N25
CONECT      C6     3 C3   N26  N31
CONECT      C17    4 C13  C14  N27  H29
CONECT      C18    4 C11  C12  C19  N31
CONECT      C23    4 C20  C22  F33  H30
CONECT      N24    2 C1   N27
CONECT      N27    3 C2   C17  N24
CONECT      N28    3 C9   C10  C22
CONECT      N30    3 C7   C4   H31
CONECT      N31    3 C6   C18  H32
CONECT      O32    1 C10
CONECT      F33    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H29    1 C17
CONECT      H30    1 C23
CONECT      H31    1 N30
CONECT      H32    1 N31
END   
HET    B4U             64
HETNAM     B4U 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)a
HETNAM   2 B4U mino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]
HETNAM   3 B4U pyrido[4,3-d]pyrimidin-5-one
FORMUL      B4U    C23 H31 F N8 O

RESIDUE   B4V     57
CONECT      C1     3 C2   C6   S19
CONECT      C2     3 C1   C3   N18
CONECT      C3     4 C2   C4   H1   H2
CONECT      C4     4 C3   N5   H3   H4
CONECT      C6     4 C1   N5   H5   H6
CONECT      C7     3 C8   C12  C14
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H10
CONECT      C13    3 C11  O16  N15
CONECT      C14    4 C7   N22  H11  H12
CONECT      O16    1 C13
CONECT      C17    3 N15  N18  S19
CONECT      C20    3 C21  C24  N27
CONECT      N22    3 C14  C21  H13
CONECT      O23    1 C21
CONECT      N5     3 C4   C6   C35
CONECT      N15    3 C13  C17  H15
CONECT      N18    2 C2   C17
CONECT      S19    2 C1   C17
CONECT      C21    3 C20  N22  O23
CONECT      C24    3 C20  N25  C28
CONECT      N25    3 C24  N26  C29
CONECT      N26    2 N25  N27
CONECT      N27    2 C20  N26
CONECT      C28    4 C24  H16  H17  H18
CONECT      C29    3 N25  C30  N33
CONECT      C30    3 C29  N31  N34
CONECT      N31    2 C30  O32
CONECT      O32    2 N31  N33
CONECT      N33    2 C29  O32
CONECT      N34    3 C30  H19  H20
CONECT      C35    4 N5   H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N22
CONECT      H15    1 N15
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 N34
CONECT      H20    1 N34
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
END   
HET    B4V             57
HETNAM     B4V 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-met
HETNAM   2 B4V hyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)
HETNAM   3 B4V carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamid
HETNAM   4 B4V e
FORMUL      B4V    C21 H22 N10 O3 S1

RESIDUE   B4W     41
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N19
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N20  N21
CONECT      C08    3 C09  N19  N20
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  O23
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      C15    4 C16  C18  N21  H15
CONECT      C16    4 C15  N22 H161 H162
CONECT      C17    4 C18  N22 H171 H172
CONECT      C18    4 C15  C17 H181 H182
CONECT      N19    2 C05  C08
CONECT      N20    2 C07  C08
CONECT      N21    3 C07  C15  H21
CONECT      N22    3 C16  C17  H22
CONECT      O23    2 C10  H23
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H21    1 N21
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H23    1 O23
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 N22
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    B4W             41
HETNAM     B4W 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
FORMUL      B4W    C18 H18 N4 O1

RESIDUE   B4X    260
CONECT      C1     3 C2   C24  C
CONECT      O1     1 S
CONECT      C2     4 C1   C3   H1   H2
CONECT      O2     2 S    H29
CONECT      C3     3 C2   C27  C4
CONECT      O3     1 S
CONECT      C11    3 C12  S2   C10
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  C26
CONECT      C14    4 C13  C15  H4   H5
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  S1
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  C25
CONECT      C20    4 C19  C21  H8   H9
CONECT      C21    3 C20  C22  C
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  S
CONECT      C24    3 C1   C23  H11
CONECT      C25    3 C15  C19  O4
CONECT      C26    3 C13  O8   C9
CONECT      C27    3 C3   O12  C7
CONECT      C28    4 C29  O8   H12  H13
CONECT      C29    4 C28  H14  H15  O16
CONECT      S      4 O1   O2   O3   C23
CONECT      C      3 C1   C21  O31
CONECT      O12    2 C27  H17
CONECT      C4     3 C3   C5   H18
CONECT      O4     2 C25  H19
CONECT      S1     4 C17  O5   O7   O6
CONECT      O5     2 S1   H30
CONECT      O7     1 S1
CONECT      O6     1 S1
CONECT      O8     2 C26  C28
CONECT      S2     4 C11  O9   O11  O10
CONECT      O9     2 S2   H31
CONECT      O11    1 S2
CONECT      O10    1 S2
CONECT      C10    3 C11  C9   H20
CONECT      C9     3 C26  C10  C8
CONECT      C8     4 C9   C7   H21  H22
CONECT      C7     3 C27  C8   C6
CONECT      C6     3 C7   C5   H23
CONECT      C5     3 C4   C6   S3
CONECT      S3     4 C5   O15  O14  O13
CONECT      O15    1 S3
CONECT      O14    2 S3   H32
CONECT      O13    1 S3
CONECT      O31    2 C    C32
CONECT      C32    4 O31  C33  H24  H25
CONECT      C33    4 C32  H26  H27  O29
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H17    1 O12
CONECT      H18    1 C4
CONECT      H19    1 O4
CONECT      H20    1 C10
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C6
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H29    1 O2
CONECT      H30    1 O5
CONECT      H31    1 O9
CONECT      H32    1 O14
CONECT      O16    2 C29  C31
CONECT      C31    4 O16  C34  H16  H28
CONECT      C34    4 C31  O17  H33  H34
CONECT      O17    2 C34  C30
CONECT      C30    4 O17  C35  H35  H36
CONECT      C35    4 C30  O18  H37  H38
CONECT      O18    2 C35  C36
CONECT      C36    4 O18  C37  H39  H40
CONECT      C37    4 C36  O19  H41  H42
CONECT      O19    2 C37  C38
CONECT      C38    4 O19  C39  H43  H44
CONECT      C39    4 C38  O20  H45  H46
CONECT      O20    2 C39  C40
CONECT      C40    4 O20  C41  H47  H48
CONECT      C41    4 C40  O21  H49  H50
CONECT      O21    2 C41  C42
CONECT      C42    4 O21  C43  H51  H52
CONECT      C43    4 C42  O22  H53  H54
CONECT      O22    2 C43  C44
CONECT      C44    4 O22  C45  H55  H56
CONECT      C45    4 C44  O23  H57  H58
CONECT      O23    2 C45  C46
CONECT      C46    4 O23  C47  H59  H60
CONECT      C47    4 C46  O24  H61  H62
CONECT      O24    2 C47  C48
CONECT      C48    4 O24  C49  H63  H64
CONECT      C49    4 C48  O25  H65  H66
CONECT      O25    2 C49  C50
CONECT      C50    4 O25  C51  H67  H68
CONECT      C51    4 C50  O26  H69  H70
CONECT      O26    2 C51  C52
CONECT      C52    4 O26  C53  H71  H72
CONECT      C53    4 C52  O27  H73  H74
CONECT      O27    2 C53  C54
CONECT      C54    4 O27  C55  H75  H76
CONECT      C55    4 C54  O28  H77  H78
CONECT      O28    2 C55  C56
CONECT      C56    4 O28  H79  H80  H81
CONECT      O29    2 C33  C58
CONECT      C58    4 O29  C59  H82  H83
CONECT      C59    4 C58  O30  H84  H85
CONECT      O30    2 C59  C61
CONECT      C61    4 O30  C62  H86  H87
CONECT      C62    4 C61  O32  H88  H89
CONECT      O32    2 C62  C64
CONECT      C64    4 O32  C65  H90  H91
CONECT      C65    4 C64  O33  H92  H93
CONECT      O33    2 C65  C67
CONECT      C67    4 O33  C68  HA1  HA2
CONECT      C68    4 C67  O34  HB1  HB2
CONECT      O34    2 C68  C70
CONECT      C70    4 O34  C71  HC1  HC2
CONECT      C71    4 C70  O35  HD1  HD2
CONECT      O35    2 C71  C73
CONECT      C73    4 O35  C74  HE1  HE2
CONECT      C74    4 C73  O36  HF1  HF2
CONECT      O36    2 C74  C76
CONECT      C76    4 O36  C77  HG1  HG2
CONECT      C77    4 C76  O37  HH1  HH2
CONECT      O37    2 C77  C79
CONECT      C79    4 O37  C80  HI1  HI2
CONECT      C80    4 C79  O38  HJ1  HJ2
CONECT      O38    2 C80  C57
CONECT      C57    4 O38  C60  HK1  HK2
CONECT      C60    4 C57  O39  HL1  HL2
CONECT      O39    2 C60  C66
CONECT      C66    4 O39  C69  HM1  HM2
CONECT      C69    4 C66  O40  HN1  HN2
CONECT      O40    2 C69  C75
CONECT      C75    4 O40  C78  HO1  HO2
CONECT      C78    4 C75  O41  HP1  HP2
CONECT      O41    2 C78  C82
CONECT      C82    4 O41  C83  HQ1  HQ2
CONECT      C83    4 C82  O42  HR1  HR2
CONECT      O42    2 C83  C85
CONECT      C85    4 O42  HS1  HS2  HS3
CONECT      H16    1 C31
CONECT      H28    1 C31
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 C37
CONECT      H42    1 C37
CONECT      H43    1 C38
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 C40
CONECT      H48    1 C40
CONECT      H49    1 C41
CONECT      H50    1 C41
CONECT      H51    1 C42
CONECT      H52    1 C42
CONECT      H53    1 C43
CONECT      H54    1 C43
CONECT      H55    1 C44
CONECT      H56    1 C44
CONECT      H57    1 C45
CONECT      H58    1 C45
CONECT      H59    1 C46
CONECT      H60    1 C46
CONECT      H61    1 C47
CONECT      H62    1 C47
CONECT      H63    1 C48
CONECT      H64    1 C48
CONECT      H65    1 C49
CONECT      H66    1 C49
CONECT      H67    1 C50
CONECT      H68    1 C50
CONECT      H69    1 C51
CONECT      H70    1 C51
CONECT      H71    1 C52
CONECT      H72    1 C52
CONECT      H73    1 C53
CONECT      H74    1 C53
CONECT      H75    1 C54
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C55
CONECT      H79    1 C56
CONECT      H80    1 C56
CONECT      H81    1 C56
CONECT      H82    1 C58
CONECT      H83    1 C58
CONECT      H84    1 C59
CONECT      H85    1 C59
CONECT      H86    1 C61
CONECT      H87    1 C61
CONECT      H88    1 C62
CONECT      H89    1 C62
CONECT      H90    1 C64
CONECT      H91    1 C64
CONECT      H92    1 C65
CONECT      H93    1 C65
CONECT      HA1    1 C67
CONECT      HA2    1 C67
CONECT      HB1    1 C68
CONECT      HB2    1 C68
CONECT      HC1    1 C70
CONECT      HC2    1 C70
CONECT      HD1    1 C71
CONECT      HD2    1 C71
CONECT      HE1    1 C73
CONECT      HE2    1 C73
CONECT      HF1    1 C74
CONECT      HF2    1 C74
CONECT      HG1    1 C76
CONECT      HG2    1 C76
CONECT      HH1    1 C77
CONECT      HH2    1 C77
CONECT      HI1    1 C79
CONECT      HI2    1 C79
CONECT      HJ1    1 C80
CONECT      HJ2    1 C80
CONECT      HK1    1 C57
CONECT      HK2    1 C57
CONECT      HL1    1 C60
CONECT      HL2    1 C60
CONECT      HM1    1 C66
CONECT      HM2    1 C66
CONECT      HN1    1 C69
CONECT      HN2    1 C69
CONECT      HO1    1 C75
CONECT      HO2    1 C75
CONECT      HP1    1 C78
CONECT      HP2    1 C78
CONECT      HQ1    1 C82
CONECT      HQ2    1 C82
CONECT      HR1    1 C83
CONECT      HR2    1 C83
CONECT      HS1    1 C85
CONECT      HS2    1 C85
CONECT      HS3    1 C85
END   
HET    B4X            260
HETNAM     B4X di-PEGylated sulfonatocalix[4]arene
FORMUL      B4X    C82 H132 O42 S4

RESIDUE   B4Y     67
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   S3   N19
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C9   N10  H5
CONECT      C9     4 C4   C8   H6   H7
CONECT      N10    3 C8   C36  C37
CONECT      C11    4 C12  N23  C35  H9
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H13
CONECT      C18    3 C16  N19  O20
CONECT      N19    3 C2   C18  H14
CONECT      O20    1 C18
CONECT      C21    4 C22  C35  H15  H16
CONECT      C22    4 C21  N23  H17  H18
CONECT      N23    3 C11  C22  C24
CONECT      C24    3 N23  N25  O26
CONECT      N25    3 C24  C27  H19
CONECT      O26    1 C24
CONECT      C27    3 N25  C28  C32
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C27  C31  H23
CONECT      C33    2 C29  N34
CONECT      N34    1 C33
CONECT      C35    4 C11  C21  H24  H25
CONECT      C36    4 N10  H26  H27  H28
CONECT      C37    4 N10  H29  H30  H31
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 N19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 N25
CONECT      H20    1 C28
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
END   
HET    B4Y             67
HETNAM     B4Y (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,
HETNAM   2 B4Y 5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl
HETNAM   3 B4Y )pyrrolidine-1-carboxamide
FORMUL      B4Y    C28 H30 N6 O2 S1

RESIDUE   B4Z     43
CONECT      O3     1 S
CONECT      S      4 O3   O    C    N1
CONECT      O      1 S
CONECT      C      3 S    C5   C1
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   N    H4
CONECT      N      2 C7   C8
CONECT      C8     3 N    C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C    C2   H
CONECT      N1     3 S    C9   H6
CONECT      C9     4 N1   C10  H8   H7
CONECT      C10    4 C9   N2   H9   H10
CONECT      N2     3 C10  C11  H11
CONECT      C11    4 N2   C12  H12  H13
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H19
CONECT      C16    3 C17  C15  H18
CONECT      C15    3 C16  C14  H17
CONECT      C14    3 C15  C13  H16
CONECT      C13    3 C12  C14  H15
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H6     1 N1
CONECT      H8     1 C9
CONECT      H7     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N2
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H19    1 C17
CONECT      H18    1 C16
CONECT      H17    1 C15
CONECT      H16    1 C14
CONECT      H15    1 C13
END   
HET    B4Z             43
HETNAM     B4Z ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfo
HETNAM   2 B4Z namide
FORMUL      B4Z    C18 H19 N3 O2 S1

RESIDUE   B50     74
CONECT      CAA    4 NBI  HAA HAAA HAAB
CONECT      OAB    1 CBA
CONECT      OAC    2 CAP HOAC
CONECT      OAD    2 CBH HOAD
CONECT     CLAE    1 CBB
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAI    3 CAG  CBD  HAI
CONECT      CAJ    3 CAH  CBD  HAJ
CONECT      CAK    3 CAM  CBB  HAK
CONECT      CAL    3 CAN  CBB  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAO    3 CBE  NBK  HAO
CONECT      CAP    4 OAC  CBH  HAP HAPA
CONECT      CAQ    4 CAR  CAT  HAQ HAQA
CONECT      CAR    4 CAQ  NAZ  HAR HARA
CONECT      CAS    4 CAY  CBH  HAS HASA
CONECT      CAT    4 CAQ  NBJ  HAT HATA
CONECT      CAU    4 CAW  NBI  HAU HAUA
CONECT      CAV    4 CAX  NBI  HAV HAVA
CONECT      CAW    4 CAU  NBJ  HAW HAWA
CONECT      CAX    4 CAV  NBJ  HAX HAXA
CONECT      CAY    4 CAS  NBK  HAY HAYA
CONECT      NAZ    3 CAR  CBA HNAZ
CONECT      CBA    3 OAB  NAZ  CBG
CONECT      CBB    3CLAE  CAK  CAL
CONECT      CBC    3 CAM  CAN  CBE
CONECT      CBD    3 CAI  CAJ  CBF
CONECT      CBE    3 CAO  CBC  CBF
CONECT      CBF    3 CBD  CBE  CBG
CONECT      CBG    3 CBA  CBF  NBK
CONECT      CBH    4 OAD  CAP  CAS  HBH
CONECT      NBI    3 CAA  CAU  CAV
CONECT      NBJ    3 CAT  CAW  CAX
CONECT      NBK    3 CAO  CAY  CBG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNAZ    1 NAZ
CONECT      HBH    1 CBH
END   
HET    B50             74
HETNAM     B50 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-
HETNAM   2 B50 methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carb
HETNAM   3 B50 oxamide
FORMUL      B50    C29 H37 Cl1 N4 O3

RESIDUE   B51      8
CONECT      S1     3 FE1  FE2  NI1
CONECT      FE1    3 S1   S2   S3
CONECT      S2     3 FE1  FE3  NI1
CONECT      S3     3 FE1  FE2  FE3
CONECT      FE2    3 S1   S3   S4
CONECT      FE3    3 S2   S3   S4
CONECT      S4     3 FE2  FE3  NI1
CONECT      NI1    3 S1   S2   S4
END   
HET    B51              8
HETNAM     B51 NICKEL/IRON/SULFUR CLUSTER
FORMUL      B51    Fe3 Ni1 S4

RESIDUE   B52     30
CONECT      C2     3 C1   N4   N1
CONECT      C3     3 N1   N6   N2
CONECT      C4     3 C1   O4   N2
CONECT      C1     3 C2   C4   C12
CONECT      O18    2 C17  H11
CONECT      C17    3 O18  O19  C15
CONECT      O19    1 C17
CONECT      C15    4 C17  C16  C11  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C11    3 C15  C12  N3
CONECT      C12    3 C1   C11  O13
CONECT      O13    1 C12
CONECT      N3     2 C11  N4
CONECT      N4     3 C2   N3   C14
CONECT      C14    4 N4   H14 H14A H14B
CONECT      O4     1 C4
CONECT      N1     2 C2   C3
CONECT      N6     3 C3   HN6 HN6A
CONECT      N2     3 C3   C4   HN2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN2    1 N2
CONECT      H11    1 O18
END   
HET    B52             30
HETNAM     B52 (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy
HETNAM   2 B52 rimido[4,5-c]pyridazin-3-yl)propanoic acid
FORMUL      B52    C10 H11 N5 O4

RESIDUE   B53     16
CONECT      O10    1 N9
CONECT      N9     2 O10  C4
CONECT      C4     3 N9   C1   C7
CONECT      C1     3 C4   O2   N3
CONECT      O2     1 C1
CONECT      C7     3 C4   N12  N6
CONECT      N12    3 C7  HN12 HN1A
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N8   N3
CONECT      N8     3 C5   HN8 HN8A
CONECT      N3     3 C1   C5   H5
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H5     1 N3
END   
HET    B53             16
HETNAM     B53 2,6-diamino-5-nitrosopyrimidin-4(3H)-one
FORMUL      B53    C4 H5 N5 O2

RESIDUE   B54     39
CONECT      O22    2 C21 HO22
CONECT      C21    3 O22  O23  C18
CONECT      O23    1 C21
CONECT      C18    3 C21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C20  C16  O14
CONECT      O14    2 C15  C13
CONECT      C13    4 O14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  N10  H11 H11A
CONECT      N10    3 C11  C4  HN10
CONECT      C4     3 N10  C5   N1
CONECT      C5     3 C4   N9   C2
CONECT      N9     2 C5   O24
CONECT      O24    1 N9
CONECT      C2     3 C5   O8   N2
CONECT      O8     1 C2
CONECT      N2     3 C2   C1   H15
CONECT      C1     3 N2   N1   N7
CONECT      N1     2 C4   C1
CONECT      N7     3 C1   HN7 HN7A
CONECT     HO22    1 O22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN10    1 N10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H15    1 N2
END   
HET    B54             39
HETNAM     B54 4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-y
HETNAM   2 B54 l)amino]propoxy}benzoic acid
FORMUL      B54    C14 H15 N5 O5

RESIDUE   B55     17
CONECT      O1     1 C5
CONECT      C5     3 O1   C2   N4
CONECT      C2     3 C5   N1   C3
CONECT      N1     2 C2   C1
CONECT      N4     3 C5   C4   HN4
CONECT      C4     3 N4   N3   N2
CONECT      N3     3 C4   HN3 HN3A
CONECT      N2     2 C4   C3
CONECT      C3     3 C2   N2   N5
CONECT      N5     3 C3   C1   HN5
CONECT      C1     3 N1   N5   S1
CONECT      S1     2 C1   HS1
CONECT      HN4    1 N4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT      HS1    1 S1
END   
HET    B55             17
HETSYN     B55 2-amino-8-mercapto-1H-purin-6(9H)-one
HETNAM     B55 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
FORMUL      B55    C5 H5 N5 O1 S1

RESIDUE   B56     25
CONECT      O9     1 C8
CONECT      C8     3 O9   N7   C10
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   N6   N4
CONECT      N6     3 C5   HN6 HN6A
CONECT      N4     2 C5   C3
CONECT      C10    3 C8   C3   N11
CONECT      C3     3 N4   C10  N1
CONECT      N1     3 C3   C2   C16
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      C16    4 N1   C12  H16  H9
CONECT      N11    2 C10  C12
CONECT      C12    3 C16  N11  C13
CONECT      C13    3 C12  O15  O14
CONECT      O15    1 C13
CONECT      O14    2 C13 HO14
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H16    1 C16
CONECT     HO14    1 O14
CONECT      H9     1 C16
END   
HET    B56             25
HETNAM     B56 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-ca
HETNAM   2 B56 rboxylic acid
FORMUL      B56    C8 H9 N5 O3

RESIDUE   B57     17
CONECT      O7     1 C1
CONECT      C1     3 O7   C6   N2
CONECT      C6     3 C1   N8   C5
CONECT      N8     3 C6   O10  O9
CONECT      O10    1 N8
CONECT      O9     1 N8
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N11  N4
CONECT      N11    3 C3  HN11 HN1A
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   N12
CONECT      N12    3 C5  HN12 HN1B
CONECT      HN2    1 N2
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
END   
HET    B57             17
HETNAM     B57 2,6-diamino-5-nitropyrimidin-4(3H)-one
FORMUL      B57    C4 H5 N5 O3

RESIDUE   B58     17
CONECT      N10    3 C6  HN10 HN1A
CONECT      C6     3 N10  N1   C5
CONECT      N1     2 C6   N2
CONECT      N2     2 N1   C3
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   C3
CONECT      C3     3 N2   C4   N11
CONECT      N11    3 C3  HN11 HN1B
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT     HN1B    1 N11
END   
HET    B58             17
HETNAM     B58 1H-imidazo[4,5-d]pyridazine-4,7-diamine
FORMUL      B58    C5 H6 N6

RESIDUE   B59     25
CONECT      O17    1 C1
CONECT      C1     3 O17  N2   C6
CONECT      N2     3 C1   C16  C3
CONECT      C16    4 N2   H16 H16A H16B
CONECT      C6     3 C1   C5   N7
CONECT      C5     3 C6   N4   N10
CONECT      N4     3 C5   C14  C3
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C3     3 N2   N4   O15
CONECT      O15    1 C3
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C11  C9
CONECT      C11    3 C8   O12  H11
CONECT      O12    1 C11
CONECT      C9     3 C8   O13  N10
CONECT      O13    1 C9
CONECT      N10    3 C5   C9  HN10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H11    1 C11
CONECT     HN10    1 N10
END   
HET    B59             25
HETNAM     B59 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridin
HETNAM   2 B59 e-6-carbaldehyde
FORMUL      B59    C9 H8 N4 O4

RESIDUE   B5A     33
CONECT      CAF    4 CAD  CAP  H1   H2
CONECT      CAD    4 CAF  NAL  H3   H4
CONECT      NAL    3 CAD  CAE  H5
CONECT      CAE    4 NAL  CAG  H7   H8
CONECT      CAG    4 CAE  CAP  H9   H10
CONECT      CAP    4 CAF  CAG  CAH  H11
CONECT      CAH    4 CAP  NAQ  H12  H13
CONECT      NAQ    3 CAH  NAK  C4
CONECT      NAK    2 NAQ  CAC
CONECT      CAC    3 NAK  C5   H14
CONECT      C5     3 CAC  C4   C6
CONECT      C4     3 NAQ  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H15
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAA
CONECT      NAA    3 C6   H16  H17
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 NAL
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAP
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAC
CONECT      H15    1 C2
CONECT      H16    1 NAA
CONECT      H17    1 NAA
END   
HET    B5A             33
HETNAM     B5A 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-
HETNAM   2 B5A amine
FORMUL      B5A    C11 H16 N6

RESIDUE   B5B     47
CONECT      C10    4 N09  C11  H1   H2
CONECT      C15    3 C14  N16  H3
CONECT      C17    3 N13  N16  H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C04  H11
CONECT      C03    4 C02  H12  H13  H14
CONECT      C04    4 C02  C05  H15  H16
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C05  N07  C18
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  N09  H17
CONECT      N09    3 C10  C05  C08
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  N13  H20  H21
CONECT      N13    3 C17  C12  C14
CONECT      C14    3 C15  N13  H22
CONECT      N16    2 C15  C17
CONECT      C18    3 C06  C19  C23
CONECT      C19    3 C20  C18  H23
CONECT      C23    3 C22  C18  H24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C08
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C19
CONECT      H24    1 C23
END   
HET    B5B             47
HETNAM     B5B 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-i
HETNAM   2 B5B midazole
FORMUL      B5B    C19 H24 N4

RESIDUE   B5C     20
CONECT      C10    3 O09  O11  S12
CONECT      C13    3 C08  C14  S12
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O03  O04
CONECT      C05    3 C06  C14  O04
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C13  C07  O09
CONECT      C14    3 C13  C05  H6
CONECT      O03    1 C02
CONECT      O04    2 C02  C05
CONECT      O09    2 C10  C08
CONECT      O11    1 C10
CONECT      S12    2 C10  C13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C14
END   
HET    B5C             20
HETNAM     B5C 2-oxo-2H-1,3-benzoxathiol-5-yl acetate
FORMUL      B5C    C9 H6 O4 S1

RESIDUE   B5D     23
CONECT      C1     3 C2   N2   C5
CONECT      N1     3 S1   C8   HN1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   C2   O2
CONECT      CL1    1 C4
CONECT      C2     3 C1   S1   C3
CONECT      N2     3 C1   C8   HN2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL1  C3   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 C8   H7   H7A  H7B
CONECT      C8     4 N1   N2   C7   H8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
END   
HET    B5D             23
HETNAM     B5D (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadi
HETNAM   2 B5D azine 1,1-dioxide
FORMUL      B5D    C8 H9 Cl1 N2 O2 S1

RESIDUE   B5E     55
CONECT      F2     1 C24
CONECT      C24    4 F2   F    F1   C23
CONECT      F      1 C24
CONECT      F1     1 C24
CONECT      C23    3 C24  C8   C22
CONECT      C8     3 C23  C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   C    H5   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C22    3 C23  C11  H10
CONECT      C11    3 C22  C10  C12
CONECT      C10    3 C11  C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C12    4 C11  N    H13  H14
CONECT      N      3 C12  C13  H15
CONECT      C13    4 N    C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    3 C14  N2   N1
CONECT      N2     3 C15  C21  H21
CONECT      C21    3 N2   C16  C20
CONECT      C16    3 C21  N1   C17
CONECT      N1     2 C15  C16
CONECT      C20    3 C21  C19  H23
CONECT      C19    3 C20  C18  H24
CONECT      C18    3 C19  C17  H25
CONECT      C17    3 C16  C18  H26
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C22
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N2
CONECT      H23    1 C20
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 C17
END   
HET    B5E             55
HETNAM     B5E 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-
HETNAM   2 B5E (trifluoromethyl)phenyl]methyl]ethanamine
FORMUL      B5E    C25 H24 F3 N3

RESIDUE   B5F     52
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   P2
CONECT      P2     4 O2   O21  O22  O23
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O61  O62  O63
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O21    1 P2
CONECT      O22    2 P2  HO22
CONECT      O23    2 P2  HO23
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O31  O32  O33
CONECT      O31    2 P3' HO31
CONECT      O32    1 P3'
CONECT      O33    2 P3' HO33
CONECT      C4'    3 C3'  C5'  H4'
CONECT      O41    2 P4  HO41
CONECT      O42    1 P4
CONECT      O43    2 P4  HO43
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  P5'
CONECT      P5'    4 O5'  O51  O52  O53
CONECT      O51    1 P5'
CONECT      O52    2 P5' HO52
CONECT      O53    2 P5' HO53
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O61    2 P6  HO61
CONECT      O62    2 P6  HO62
CONECT      O63    1 P6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO31    1 O31
xxCONECT     HO33    1 O33
CONECT      H4'    1 C4'
xxCONECT     HO41    1 O41
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
CONECT      H6'    1 C6'
xxCONECT     HO61    1 O61
xxCONECT     HO62    1 O62
END   
HET    B5F             52
HETNAM     B5F BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE
FORMUL      B5F    C12 H15 O20 P5

RESIDUE   B5G     61
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     4 C1   N5   H3   H4
CONECT      C10    3 C9   C11  H5
CONECT      C20    3 N16  O21  N22
CONECT      C24    3 N23  N25  S26
CONECT      C28    3 N22  C29  C33
CONECT      C1     3 C6   C2   S26
CONECT      C2     3 C1   C3   N25
CONECT      C3     4 C4   C2   H6   H7
CONECT      N5     3 C4   C6   C27
CONECT      C9     3 C10  C8   H9
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  C7   H10
CONECT      C27    4 N5   H11  H12  H13
CONECT      C7     3 C12  C8   C15
CONECT      C8     3 C9   C7   H14
CONECT      C13    3 C11  O14  N23
CONECT      O14    1 C13
CONECT      C15    4 C7   N16  C19  H15
CONECT      N16    3 C20  C15  C17
CONECT      C17    4 N16  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C15  C18  H20  H21
CONECT      O21    1 C20
CONECT      N22    3 C20  C28  H22
CONECT      N23    3 C24  C13  H23
CONECT      N25    2 C24  C2
CONECT      S26    2 C24  C1
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  C32  H25
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C28  C32  H27
CONECT      C34    2 C30  N35
CONECT      N35    1 C34
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C8
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N22
CONECT      H23    1 N23
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C33
END   
HET    B5G             61
HETNAM     B5G (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahyd
HETNAM   2 B5G ro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyr
HETNAM   3 B5G rolidine-1-carboxamide
FORMUL      B5G    C26 H26 N6 O2 S1

RESIDUE   B5H     22
CONECT      N10    3 CA   C2   H10
CONECT      CA     3 N10  CB   C
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  BR1
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   N11  O3
CONECT      N11    3 C    C2   H11
CONECT      C2     3 N10  N11  O2
CONECT      BR1    1 CE2
CONECT      O2     1 C2
CONECT      O3     1 C
CONECT      H10    1 N10
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      H11    1 N11
END   
HET    B5H             22
HETNAM     B5H (5Z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-di
HETNAM   2 B5H one
FORMUL      B5H    C10 H7 Br1 N2 O2

RESIDUE   B5J     38
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C20  C16  P02
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C01    4 P02  H5   H6   H7
CONECT      C03    3 C04  C08  P02
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C03  C07  H12
CONECT      C09    3 C10  C14  P02
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C09  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C20  C18  H18
CONECT      P02    4 C15  C01  C03  C09
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
END   
HET    B5J             38
HETNAM     B5J methyltriphenylphosphonium
FORMUL      B5J    C19 H18 P1 1+

RESIDUE   B5K     55
CONECT      N      3 C3   C6   H1
CONECT      C      3 C1   C5   H2
CONECT      O      1 C9
CONECT      C1     3 C    C2   CL
CONECT      C10    4 C11  N1   H3   H4
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  F2
CONECT      C14    3 C13  C15  F
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C11  C15  H6
CONECT      C17    4 C18  C19  C20  N2
CONECT      C18    4 C17  H7   H8   H9
CONECT      C19    4 C17  H10  H11  H12
CONECT      C2     3 C1   C3   H13
CONECT      C20    4 C17  H14  H15  H16
CONECT      C21    3 C6   O1   O2
CONECT      C22    3 N1   O3   H17
CONECT      C3     3 N    C2   C4
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C    C4   H18
CONECT      C6     3 N    C21  C7
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9   N1   H19
CONECT      C9     3 O    C8   N2
CONECT      F      1 C14
CONECT      F1     1 C15
CONECT      F2     1 C13
CONECT      N1     3 C10  C22  C8
CONECT      N2     3 C17  C9   H20
CONECT      O1     1 C21
CONECT      O2     2 C21  H21
CONECT      O3     1 C22
CONECT      CL     1 C1
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C5
CONECT      H19    1 C8
CONECT      H20    1 N2
CONECT      H21    1 O2
END   
HET    B5K             55
HETNAM     B5K 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-
HETNAM   2 B5K tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-eth
HETNAM   3 B5K yl]-6-chloranyl-1~{H}-indole-2-carboxylic acid
FORMUL      B5K    C23 H21 Cl1 F3 N3 O4

RESIDUE   B5L     56
CONECT      C5     4 C4   N6   H1   H2
CONECT      C4     4 C5   C3   H3   H4
CONECT      C3     4 C4   C2   H5   H6
CONECT      C2     4 C3   N1   H7   H8
CONECT      N18    4 C17  H9   H10  H11
CONECT      C17    4 N18  C16  H12  H13
CONECT      C16    4 C17  C15  H14  H15
CONECT      C15    4 C16  N6   H16  H17
CONECT      N6     4 C5   C15  C11  C7
CONECT      C11    4 N6   C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  N14  H22  H23
CONECT      N14    4 C13  H24  H25  H26
CONECT      C7     4 N6   C8   H27  H28
CONECT      C8     4 C7   C9   H29  H30
CONECT      C9     4 C8   N10  H31  H32
CONECT      N10    4 C9   H33  H34  H35
CONECT      N1     4 C2   H36  H37  H38
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 N18
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 N14
CONECT      H25    1 N14
CONECT      H26    1 N14
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C8
CONECT      H30    1 C8
CONECT      H31    1 C9
CONECT      H32    1 C9
CONECT      H33    1 N10
CONECT      H34    1 N10
CONECT      H35    1 N10
CONECT      H36    1 N1
CONECT      H37    1 N1
CONECT      H38    1 N1
END   
HET    B5L             56
HETSYN     B5L N4-bis(aminopropyl)spermidine
HETNAM     B5L N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diamin
HETNAM   2 B5L ium
FORMUL      B5L    C13 H38 N5 5+

RESIDUE   B5M     53
CONECT      C13    4 C14  C30  O12  H1
CONECT      C20    3 C21  C26  C19
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C19  C23  O25
CONECT      C26    4 C20  H4   H5   H6
CONECT      C02    3 C03  N01  N10
CONECT      C03    3 C02  C07  N04
CONECT      C05    3 N04  N06  H7
CONECT      C07    3 C03  N06  N08
CONECT      C09    3 N08  N10  H8
CONECT      C11    4 C32  N06  O12  H9
CONECT      C14    4 C13  O15  H10  H11
CONECT      C18    3 C19  O17  O27
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H12
CONECT      C30    4 C13  C32  O31  H13
CONECT      C32    4 C11  C30  O33  H14
CONECT      N01    3 C02  H15  H16
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  C11
CONECT      N08    2 C07  C09
CONECT      N10    2 C02  C09
CONECT      O12    2 C13  C11
CONECT      O15    2 C14  P16
CONECT      O17    2 C18  P16
CONECT      O25    2 C24  H17
CONECT      O27    1 C18
CONECT      O28    1 P16
CONECT      O29    2 P16  H18
CONECT      O31    2 C30  H19
CONECT      O33    2 C32  H20
CONECT      P16    4 O15  O17  O28  O29
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C05
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C23
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 N01
CONECT      H16    1 N01
CONECT      H17    1 O25
xxCONECT      H18    1 O29
CONECT      H19    1 O31
CONECT      H20    1 O33
END   
HET    B5M             53
HETNAM     B5M 9-(5-O-{(S)-hydroxy[(2-hydroxy-6-methylbenzene-1-carbon
HETNAM   2 B5M yl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-am
HETNAM   3 B5M ine
FORMUL      B5M    C18 H20 N5 O9 P1

RESIDUE   B5N     44
CONECT      C01    3 C02  C03  H1
CONECT      C02    3 C01  C04  H2
CONECT      C03    3 C01  C05  C08
CONECT      C04    3 C02  C06  F07
CONECT      C05    3 C03  C06  H3
CONECT      C06    3 C04  C05  H4
CONECT      C08    4 C03  N09  H5   H6
CONECT      C10    4 C11  N12  H7   H8
CONECT      C11    4 C10  N09  H9   H10
CONECT      C13    4 C14  N12  H11  H12
CONECT      C14    4 C13  N09  H13  H14
CONECT      C15    3 C16  N12  O22
CONECT      C16    3 C15  C18  C21
CONECT      C17    3 C18  C19  H15
CONECT      C18    3 C16  C17  C23
CONECT      C19    3 C17  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C16  C20  H18
CONECT      C23    4 C18  H19  H20  H21
CONECT      F07    1 C04
CONECT      N09    3 C08  C11  C14
CONECT      N12    3 C10  C13  C15
CONECT      O22    1 C15
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    B5N             44
HETNAM     B5N [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphe
HETNAM   2 B5N nyl)methanone
FORMUL      B5N    C19 H21 F1 N2 O1

RESIDUE   B5O     50
CONECT      C13    3 C12  C14  F27
CONECT      C15    3 C14  C16  F17
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C28    4 C1   C29  C30 H281
CONECT      C1     4 C28  C2   C7  H011
CONECT      C2     4 C1   C3  H022 H021
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   N10
CONECT      C6     3 C5   C7   N8
CONECT      C7     4 C1   C6  H071 H072
CONECT      N8     3 C6   N9   C11
CONECT      N9     2 N8   N10
CONECT      N10    2 C5   N9
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15  C18
CONECT      C16    3 C15  C11 H161
CONECT      F17    1 C15
CONECT      C18    3 C14  C19  C23
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C18  F24
CONECT      F24    1 C23
CONECT      C25    4 C20  O26 H251 H252
CONECT      O26    2 C25 H261
CONECT      F27    1 C13
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H302 H303 H301
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H281    1 C28
CONECT     H011    1 C1
CONECT     H022    1 C2
CONECT     H021    1 C2
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 O26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
END   
HET    B5O             50
HETNAM     B5O (6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymet
HETNAM   2 B5O hyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotr
HETNAM   3 B5O iazol-4-one
FORMUL      B5O    C22 H20 F3 N3 O2

RESIDUE   B5P     55
CONECT      C1     4 C2   H11  H21  H31
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H13  H23  H33
CONECT      C4     4 C2   C5   H14  H24
CONECT      C5     4 C4   N1   H15  H25
CONECT      C6     3 C7   N1   O1
CONECT      C7     3 C6   C8   C12
CONECT      N1     3 C5   C6   C11
CONECT      N2     3 C8   C9   C11
CONECT      O1     1 C6
CONECT      C8     3 C7   N2   O2
CONECT      O2     2 C8   H12
CONECT      N3     2 C10  C11
CONECT      C9     3 N2   C10  H9
CONECT      C10    3 N3   C9   H10
CONECT      C11    3 N1   N2   N3
CONECT      C12    3 C7   N4   N5
CONECT      C13    3 C14  C19  S1
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16 H15A
CONECT      O6     1 S2
CONECT      S2     4 O6   O5   C18  N6
CONECT      O5     1 S2
CONECT      C18    4 S2  H118 H218 H318
CONECT      N6     3 S2   C17  HN6
CONECT      C17    3 N6   C19  C16
CONECT      C19    3 C13  C17  H19
CONECT      S1     4 C13  O4   O3   N4
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      N4     2 C12  S1
CONECT      C16    3 C15  C17  H16
CONECT      N5     3 C12  C14  H22
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H31    1 C1
CONECT      H2     1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H33    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H12    1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H15A    1 C15
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT      HN6    1 N6
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H22    1 N5
END   
HET    B5P             55
HETNAM     B5P N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimid
HETNAM   2 B5P azo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothi
HETNAM   3 B5P adiazin-7-yl}methanesulfonamide
FORMUL      B5P    C19 H22 N6 O6 S2

RESIDUE   B5Q     54
CONECT      C1     3 C7   C5   C6
CONECT      C2     3 O4   N3   C5
CONECT      O4     1 C2
CONECT      C7     3 C1   C11  H1
CONECT      C9     3 C12  C6   H2
CONECT      C11    3 C7   C12  C15
CONECT      C12    3 C9   C11  H3
CONECT      C13    3 N8   N10  N14
CONECT      C15    3 C11  C24  C28
CONECT      C16    4 C19  N3   H4   H5
CONECT      C19    3 C16  C20  C18
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C15  C25  H9
CONECT      C27    3 C26  C28  H10
CONECT      C31    4 N30  H11  H12  H13
CONECT      N3     3 C2   C16  C17
CONECT      C5     3 C1   C2   N8
CONECT      C6     3 C1   C9   N10
CONECT      N8     2 C13  C5
CONECT      N10    2 C13  C6
CONECT      N14    3 C13  H14  H15
CONECT      C17    4 N3   C18  H16  H17
CONECT      C18    3 C19  C17  C23
CONECT      C23    3 C22  C18  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C27  C25  H20
CONECT      C28    3 C15  C27  C29
CONECT      C29    4 C28  N30  H21  H22
CONECT      N30    3 C31  C29  H23
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 N14
CONECT      H15    1 N14
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 N30
END   
HET    B5Q             54
HETNAM     B5Q [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-y
HETNAM   2 B5Q l]-(1,3-dihydroisoindol-2-yl)methanone
FORMUL      B5Q    C25 H23 N5 O1

RESIDUE   B5R     41
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C21  F20  C19
CONECT      F20    1 C20
CONECT      C19    3 C20 CL19  C18
CONECT     CL19    1 C19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11  H13 H13A
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C8   C4
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F1   F3
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      F3     1 C7
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    B5R             41
HETNAM     B5R (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluo
HETNAM   2 B5R romethyl)phenyl]-2-hydroxy-2-methylpropanamide
FORMUL      B5R    C18 H13 Cl1 F4 N2 O3

RESIDUE   B5S     56
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C33
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O6   C7
CONECT      O6     2 C5   HO6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   N9   C33
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C32
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17 HN16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C13  O24  C32
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    4 C27 HN28 HN2A HN2B
CONECT      C32    3 C10  C23  H32
CONECT      C33    3 C3   C8   H33
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN2B    1 N28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    B5S             56
HETNAM     B5S 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbam
HETNAM   2 B5S oyl)phenoxy}propan-1-aminium
FORMUL      B5S    C23 H26 N3 O4 1+

RESIDUE   B5T     39
CONECT      CAG    3 CAF  CAH  H1
CONECT      CAF    3 CAG  CAE  H2
CONECT      CAE    3 CAF  SAB  CAJ
CONECT      SAB    4 CAE  OAC  OAD  NAA
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      NAA    3 SAB  H3   H4
CONECT      CAJ    3 CAE  CAI  H5
CONECT      CAI    3 CAJ  CAH  H6
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAK    3 CAH  CAS  CAL
CONECT      CAS    3 CAK  CAR  H7
CONECT      CAR    3 CAS  CAN  CAQ
CONECT      CAL    3 CAK  NAM  H8
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 CAR  NAM  NAO
CONECT      NAO    3 CAN  CAP  H9
CONECT      CAP    3 NAO  CAQ  H10
CONECT      CAQ    3 CAR  CAP  CAT
CONECT      CAT    3 CAQ  CAY  CAU
CONECT      CAY    3 CAT  CAX  H11
CONECT      CAX    3 CAY  CAW  H12
CONECT      CAW    3 CAX  NAV  H13
CONECT      NAV    2 CAW  CAU
CONECT      CAU    3 CAT  NAV  H14
CONECT      H1     1 CAG
CONECT      H2     1 CAF
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAJ
CONECT      H6     1 CAI
CONECT      H7     1 CAS
CONECT      H8     1 CAL
CONECT      H9     1 NAO
CONECT      H10    1 CAP
CONECT      H11    1 CAY
CONECT      H12    1 CAX
CONECT      H13    1 CAW
CONECT      H14    1 CAU
END   
HET    B5T             39
HETNAM     B5T 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benz
HETNAM   2 B5T enesulfonamide
FORMUL      B5T    C18 H14 N4 O2 S1

RESIDUE   B5U     69
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C9     3 C5   C10  N14
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N18
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C9   C13
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15 H171 H172
CONECT      N18    3 C12  C19  H18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C34
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C35
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 N29  C33 H341 H342
CONECT      C35    4 N32 H351 H352 H353
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H10    1 C10
CONECT      H18    1 N18
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    B5U             69
HETNAM     B5U 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl
HETNAM   2 B5U )propoxy]phenyl]amino]pyrazine-2-carboxamide
FORMUL      B5U    C27 H34 N6 O2

RESIDUE   B5V     50
CONECT      C13    4 C14  C29  O12  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C24    3 C19  C23  O25
CONECT      C02    3 C03  N01  N10
CONECT      C03    3 C02  C07  N04
CONECT      C05    3 N04  N06  H5
CONECT      C07    3 C03  N06  N08
CONECT      C09    3 N08  N10  H6
CONECT      C11    4 C31  N06  O12  H7
CONECT      C14    4 C13  O15  H8   H9
CONECT      C18    3 C19  O17  O26
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H10
CONECT      C29    4 C13  C31  O30  H11
CONECT      C31    4 C11  C29  O32  H12
CONECT      N01    3 C02  H13  H14
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  C11
CONECT      N08    2 C07  C09
CONECT      N10    2 C02  C09
CONECT      O12    2 C13  C11
CONECT      O15    2 C14  P16
CONECT      O17    2 C18  P16
CONECT      O25    2 C24  H15
CONECT      O26    1 C18
CONECT      O27    1 P16
CONECT      O28    2 P16  H16
CONECT      O30    2 C29  H17
CONECT      O32    2 C31  H18
CONECT      P16    4 O15  O17  O27  O28
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C05
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C23
CONECT      H11    1 C29
CONECT      H12    1 C31
CONECT      H13    1 N01
CONECT      H14    1 N01
CONECT      H15    1 O25
xxCONECT      H16    1 O28
CONECT      H17    1 O30
CONECT      H18    1 O32
END   
HET    B5V             50
HETNAM     B5V 9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]ph
HETNAM   2 B5V osphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine
FORMUL      B5V    C17 H18 N5 O9 P1

RESIDUE   B5W     47
CONECT      C2     3 C3   C13  C1
CONECT      C3     4 C2   N    H1   H2
CONECT      C4     4 C5   N    H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C13    3 C2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C21    3 C16  C20  H15
CONECT      CL     1 C
CONECT      C      3 CL   C15  C1
CONECT      C15    3 C14  C    C16
CONECT      C16    3 C21  C15  C17
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H19
CONECT      C1     3 C2   C    H20
CONECT      N      4 C3   C4   H21  H22
CONECT      C7     3 C6   C12  C8
CONECT      C8     3 C9   C7   H23
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C21
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C1
CONECT      H21    1 N
CONECT      H22    1 N
CONECT      H23    1 C8
END   
HET    B5W             47
HETNAM     B5W (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)aza
HETNAM   2 B5W nium
FORMUL      B5W    C22 H23 Cl1 N1 1+

RESIDUE   B5X     54
CONECT      C13    3 C12  C14  F27
CONECT      C15    3 C14  C16  F17
CONECT      C20    3 C21  C19  N24
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C26    4 N24 H262 H261 H263
CONECT      C28    4 C1   C29  C30 H281
CONECT      C1     4 C28  C2   C7  H011
CONECT      C2     4 C1   C3  H021 H022
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   N10
CONECT      C6     3 C5   C7   N8
CONECT      C7     4 C1   C6  H071 H072
CONECT      N8     3 C6   N9   C11
CONECT      N9     2 N8   N10
CONECT      N10    2 C5   N9
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15  C18
CONECT      C16    3 C15  C11 H161
CONECT      F17    1 C15
CONECT      C18    3 C14  C19  C23
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C18 H231
CONECT      N24    3 C20  C26  C25
CONECT      C25    4 N24 H251 H253 H252
CONECT      F27    1 C13
CONECT      C29    4 C28 H291 H293 H292
CONECT      C30    4 C28 H302 H303 H301
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H011    1 C1
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
END   
HET    B5X             54
HETNAM     B5X (6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)p
HETNAM   2 B5X henyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
FORMUL      B5X    C23 H24 F2 N4 O1

RESIDUE   B5Y     53
CONECT      C13    4 C14  C30  O12  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C19  C23  O25
CONECT      C26    4 C21  H4   H5   H6
CONECT      C02    3 C03  N01  N10
CONECT      C03    3 C02  C07  N04
CONECT      C05    3 N04  N06  H7
CONECT      C07    3 C03  N06  N08
CONECT      C09    3 N08  N10  H8
CONECT      C11    4 C32  N06  O12  H9
CONECT      C14    4 C13  O15  H10  H11
CONECT      C18    3 C19  O17  O27
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H12
CONECT      C30    4 C13  C32  O31  H13
CONECT      C32    4 C11  C30  O33  H14
CONECT      N01    3 C02  H15  H16
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  C11
CONECT      N08    2 C07  C09
CONECT      N10    2 C02  C09
CONECT      O12    2 C13  C11
CONECT      O15    2 C14  P16
CONECT      O17    2 C18  P16
CONECT      O25    2 C24  H17
CONECT      O27    1 C18
CONECT      O28    1 P16
CONECT      O29    2 P16  H18
CONECT      O31    2 C30  H19
CONECT      O33    2 C32  H20
CONECT      P16    4 O15  O17  O28  O29
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C05
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C23
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 N01
CONECT      H16    1 N01
CONECT      H17    1 O25
xxCONECT      H18    1 O29
CONECT      H19    1 O31
CONECT      H20    1 O33
END   
HET    B5Y             53
HETNAM     B5Y 9-(5-O-{(S)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbon
HETNAM   2 B5Y yl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-am
HETNAM   3 B5Y ine
FORMUL      B5Y    C18 H20 N5 O9 P1

RESIDUE   B5Z     59
CONECT      CAL    4 CAM  CBF  H1   H2
CONECT      CAM    4 CAL  CBF  H3   H4
CONECT      CBF    4 CAL  CAM  CAY  H5
CONECT      CAY    3 CBF  OAB  NAU
CONECT      OAB    1 CAY
CONECT      NAU    3 CAY  CBC  H7
CONECT      CBC    3 NAU  NAQ  SAW
CONECT      NAQ    2 CBC  CBD
CONECT      SAW    2 CBC  CBE
CONECT      CBE    3 SAW  NAR  CBD
CONECT      NAR    2 CBE  CBB
CONECT      CBD    3 NAQ  CBE  CAG
CONECT      CAG    3 CBD  CAF  H6
CONECT      CAF    3 CAG  CBB  H8
CONECT      CBB    3 NAR  CAF  CBA
CONECT      CBA    3 CBB  CAH  CAE
CONECT      CAH    3 CBA  CAZ  H9
CONECT      CAE    3 CBA  CAC  H10
CONECT      CAC    3 CAE  CAD  H11
CONECT      CAD    3 CAC  CAZ  H12
CONECT      CAZ    3 CAH  CAD  NAT
CONECT      NAT    3 CAZ  CAX  H13
CONECT      CAX    3 NAT  OAA  NAS
CONECT      OAA    1 CAX
CONECT      NAS    3 CAX  CAI  H14
CONECT      CAI    4 NAS  CAN  H15  H16
CONECT      CAN    4 CAI  NBG  H17  H18
CONECT      NBG    3 CAN  CAO  CAP
CONECT      CAO    4 NBG  CAJ  H20  H21
CONECT      CAJ    4 CAO  OAV  H22  H23
CONECT      OAV    2 CAJ  CAK
CONECT      CAK    4 OAV  CAP  H24  H25
CONECT      CAP    4 NBG  CAK  H26  H27
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CBF
CONECT      H6     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAE
CONECT      H11    1 CAC
CONECT      H12    1 CAD
CONECT      H13    1 NAT
CONECT      H14    1 NAS
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAJ
CONECT      H23    1 CAJ
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H7     1 NAU
END   
HET    B5Z             59
HETNAM     B5Z ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]
HETNAM   2 B5Z -[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxami
HETNAM   3 B5Z de
FORMUL      B5Z    C23 H26 N6 O3 S1

RESIDUE   B60     22
CONECT      O2     1 C1
CONECT      C1     3 O2   C4   N3
CONECT      C4     3 C1   C7   N9
CONECT      C7     3 C4   N6   N12
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N8   N3
CONECT      N8     3 C5   HN8 HN8A
CONECT      N3     3 C1   C5   H8
CONECT      N9     2 C4   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    4 C10  N12  H11  H9
CONECT      N12    3 C7   C11  C13
CONECT      C13    4 N12  H13 H13A H13B
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 N3
CONECT      H9     1 C11
END   
HET    B60             22
HETNAM     B60 2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one
FORMUL      B60    C7 H9 N5 O1

RESIDUE   B61     35
CONECT      O2     1 C1
CONECT      C1     3 O2   C4   N3
CONECT      C4     3 C1   C7   N9
CONECT      C7     3 C4   N6   N12
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N8   N3
CONECT      N8     3 C5   HN8 HN8A
CONECT      N3     3 C1   C5   H16
CONECT      N9     2 C4   C10
CONECT      C10    3 N9   C17  C11
CONECT      C17    4 C10  C23  H17 H17A
CONECT      C23    4 C17  O24  C25  C26
CONECT      O24    2 C23 HO24
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C11    4 C10  N12  H11 H171
CONECT      N12    3 C7   C11  C13
CONECT      C13    4 N12  H13 H13A H13B
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO24    1 O24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 N3
CONECT     H171    1 C11
END   
HET    B61             35
HETNAM     B61 2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihyd
HETNAM   2 B61 ropteridin-4(3H)-one
FORMUL      B61    C11 H17 N5 O2

RESIDUE   B62     24
CONECT      O12    1 C1
CONECT      C1     3 O12  N2   C6
CONECT      N2     3 C1   C3   HN2
CONECT      C6     3 C1   N7   C5
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C11  C9   H8
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    3 C9   C5  HN10
CONECT      C5     3 C6   N10  N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N13
CONECT      N13    3 C3  HN13 HN1A
CONECT      HN2    1 N2
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
END   
HET    B62             24
HETNAM     B62 (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-
HETNAM   2 B62 one
FORMUL      B62    C7 H11 N5 O1

RESIDUE   B63     40
CONECT      O3     1 C15
CONECT      C15    3 O3   O2   C12
CONECT      O2     2 C15  HO2
CONECT      C12    3 C15  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  N6
CONECT      N6     3 C9   C2   HN6
CONECT      C2     4 N6   C1   H2   H2A
CONECT      C1     4 C2   C3   H1   H1A
CONECT      C3     3 C1   C4   N1
CONECT      C4     4 C3   N2   H4   H16
CONECT      N2     3 C4   C5  H141
CONECT      C5     3 N2   N5   C6
CONECT      N5     2 C5   C8
CONECT      C8     3 N5   N4   N3
CONECT      N4     3 C8   HN4 HN4A
CONECT      N3     3 C8   C7   H15
CONECT      C7     3 N3   O1   C6
CONECT      O1     1 C7
CONECT      C6     3 C5   C7   N1
CONECT      N1     2 C3   C6
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H4     1 C4
CONECT     H141    1 N2
CONECT      H15    1 N3
CONECT      H16    1 C4
END   
HET    B63             40
HETNAM     B63 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)et
HETNAM   2 B63 hyl]amino}benzoic acid
FORMUL      B63    C15 H16 N6 O3

RESIDUE   B64     33
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CS1  H3
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O7     1 CS1
CONECT      N8     3 C9   CS1  HN8
CONECT      C9     3 N8   C10  C13
CONECT      C10    3 C9   S11  C14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C18
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C10  O15  O17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT      O17    1 C14
CONECT      C18    3 C12  C19  S22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  S22  H21
CONECT      S22    2 C18  C21
CONECT      CS1    3 C3   O7   N8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HN8    1 N8
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    B64             33
HETSYN     B64 (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino
HETSYN   2 B64 }-4-oxobut-2-enoic acid
HETNAM     B64 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-
HETNAM   2 B64 4-oxo-2-butenoic acid
FORMUL      B64    C14 H11 N1 O5 S2

RESIDUE   B65     44
CONECT      CAL    3 CAH  CAU  HAL
CONECT      CAH    3 CAL  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAM    3 CAI  CAU  HAM
CONECT      CAU    3 CAL  CAM  OAS
CONECT      OAS    2 CAU  CAV
CONECT      CAV    3 OAS  CAO  CAN
CONECT      CAO    3 CAV  CAT  HAO
CONECT      CAN    3 CAV  CAJ  HAN
CONECT      CAJ    3 CAN  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAO  CAK  CAQ
CONECT      CAQ    4 CAT  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAR  HAP HAPA
CONECT      CAR    4 CAP  CAW  HAR HARA
CONECT      CAW    4 CAR  PAX  SAY  HAW
CONECT      PAX    4 CAW  OAB  OAC  OAA
CONECT      OAB    2 PAX  HAB
CONECT      OAC    2 PAX  HAC
CONECT      OAA    1 PAX
CONECT      SAY    4 CAW  OAF  OAE  OAD
CONECT      OAF    1 SAY
CONECT      OAE    1 SAY
CONECT      OAD    2 SAY  HAD
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAW    1 CAW
xxCONECT      HAB    1 OAB
xxCONECT      HAC    1 OAC
CONECT      HAD    1 OAD
END   
HET    B65             44
HETSYN     B65 BPH-652
HETNAM     B65 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic a
HETNAM   2 B65 cid
FORMUL      B65    C16 H19 O7 P1 S1

RESIDUE   B66     45
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C21  H18
CONECT      C21    3 C18  N19  C20
CONECT      N19    3 C21  O20  O19
CONECT      O20    1 N19
CONECT      O19    1 N19
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C16  H19
CONECT      C16    3 C17  C19  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11  H13 H13A
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C10    4 C11  O10  N9   H15
CONECT      O10    2 C10  H16
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C8   C4
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F3   F1
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H15    1 C10
CONECT      H16    1 O10
END   
HET    B66             45
HETNAM     B66 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)pr
HETNAM   2 B66 opyl]amino}-2-(trifluoromethyl)benzonitrile
FORMUL      B66    C18 H16 F3 N3 O5

RESIDUE   B67     42
CONECT      F1     1 C7
CONECT      C7     4 F1   F2   F3   C4
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C4   N8   C2
CONECT      N8     3 C3   O2   O1
CONECT      O2     1 N8
CONECT      O1     1 N8
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N9
CONECT      N9     3 C6   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  C12  C13
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C16
CONECT      C16    3 O14  C17  C21
CONECT      C17    3 C16  F17  C18
CONECT      F17    1 C17
CONECT      C18    3 C17  F18  C19
CONECT      F18    1 C18
CONECT      C19    3 C18  F19  C20
CONECT      F19    1 C19
CONECT      C20    3 C19  F20  C21
CONECT      F20    1 C20
CONECT      C21    3 C16  C20  F21
CONECT      F21    1 C21
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    B67             42
HETNAM     B67 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)p
HETNAM   2 B67 henyl]-3-(pentafluorophenoxy)propanamide
FORMUL      B67    C17 H10 F8 N2 O5

RESIDUE   B68     49
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C23    3 C24  O23  N22
CONECT      O23    1 C23
CONECT      N22    3 C23  C19 HN22
CONECT      C19    3 N22  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11  H13 H13A
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N8   C4
CONECT      N8     3 C3   O1   O2
CONECT      O1     1 N8
CONECT      O2     1 N8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F1   F3
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      F3     1 C7
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN22    1 N22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    B68             49
HETNAM     B68 (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4
HETNAM   2 B68 -nitro-3-(trifluoromethyl)phenyl]propanamide
FORMUL      B68    C19 H18 F3 N3 O6

RESIDUE   B69     55
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      CAP    4 CAA  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAS  HAQ HAQA
CONECT      CAS    4 CAQ  CAV  HAS HASA
CONECT      CAV    3 CAS  CAI  CAH
CONECT      CAI    3 CAV  CAM  HAI
CONECT      CAM    3 CAI  CAX  HAM
CONECT      CAH    3 CAV  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAX    3 CAM  CAL  CAY
CONECT      CAY    3 CAX  CAO  CAN
CONECT      CAO    3 CAY  CAK  HAO
CONECT      CAK    3 CAO  CAW  HAK
CONECT      CAN    3 CAY  CAJ  HAN
CONECT      CAJ    3 CAN  CAW  HAJ
CONECT      CAW    3 CAK  CAJ  CAT
CONECT      CAT    4 CAW  CAR  HAT HATA
CONECT      CAR    4 CAT  CAU  HAR HARA
CONECT      CAU    4 CAR  CAZ  HAU HAUA
CONECT      CAZ    4 CAU  PBA  SBB  HAZ
CONECT      PBA    4 CAZ  OAC  OAD  OAB
CONECT      OAC    2 PBA KOAC
CONECT      OAD    2 PBA KOAD
CONECT      OAB    1 PBA
CONECT      SBB    4 CAZ  OAG  OAF  OAE
CONECT      OAG    1 SBB
CONECT      OAF    1 SBB
CONECT      OAE    2 SBB KOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAZ    1 CAZ
CONECT     KOAC    1 OAC
CONECT     KOAD    1 OAD
CONECT     KOAE    1 OAE
END   
HET    B69             55
HETNAM     B69 tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphona
HETNAM   2 B69 tobutane-1-sulfonate
FORMUL      B69    C20 H24 K3 O6 P1 S1

RESIDUE   B6A     47
CONECT      CAM    4 CAK  CAX  H1   H2
CONECT      CAK    4 CAM  NAQ  H3   H4
CONECT      NAQ    3 CAK  CAL  H5
CONECT      CAL    4 NAQ  CAN  H7   H8
CONECT      CAN    4 CAL  CAX  H9   H10
CONECT      CAX    4 CAM  CAN  CAO  H11
CONECT      CAO    4 CAX  NAY  H12  H13
CONECT      NAY    3 CAO  CAW  CAU
CONECT      CAW    3 NAY  CAJ  CAV
CONECT      CAJ    3 CAW  CAT  H14
CONECT      CAU    3 NAY  NAA  NAP
CONECT      NAA    3 CAU  H15  H16
CONECT      NAP    2 CAU  CAV
CONECT      CAV    3 CAW  NAP  CAI
CONECT      CAI    3 CAV  CAH  H17
CONECT      CAH    3 CAI  CAT  H18
CONECT      CAT    3 CAJ  CAH  CAR
CONECT      CAR    3 CAT  OAB  CAS
CONECT      OAB    1 CAR
CONECT      CAS    3 CAR  CAF  CAG
CONECT      CAF    3 CAS  CAD  H19
CONECT      CAD    3 CAF  CAC  H20
CONECT      CAC    3 CAD  CAE  H21
CONECT      CAE    3 CAC  CAG  H22
CONECT      CAG    3 CAS  CAE  H23
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 NAQ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAX
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAJ
CONECT      H15    1 NAA
CONECT      H16    1 NAA
CONECT      H17    1 CAI
CONECT      H18    1 CAH
CONECT      H19    1 CAF
CONECT      H20    1 CAD
CONECT      H21    1 CAC
CONECT      H22    1 CAE
CONECT      H23    1 CAG
END   
HET    B6A             47
HETNAM     B6A [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl]
HETNAM   2 B6A (phenyl)methanone
FORMUL      B6A    C20 H22 N4 O1

RESIDUE   B6B     39
CONECT      CAA    4 OAP  H1   H2   H3
CONECT      OAP    2 CAA  CAV
CONECT      CAV    3 OAP  CAI  CAW
CONECT      CAI    3 CAV  CAH  H4
CONECT      CAH    3 CAI  CAR  H5
CONECT      CAR    3 CAH  NAB  CAL
CONECT      NAB    3 CAR  H6   H7
CONECT      CAL    3 CAR  CAW  H8
CONECT      CAW    3 CAV  CAL  CAU
CONECT      CAU    3 CAW  NAO  CAK
CONECT      NAO    2 CAU  CAX
CONECT      CAK    3 CAU  NAN  H9
CONECT      NAN    2 CAK  CAS
CONECT      CAS    3 NAN  NAC  CAX
CONECT      NAC    3 CAS  H10  H11
CONECT      CAX    3 NAO  CAS  CAQ
CONECT      CAQ    3 CAX  OAD  CAT
CONECT      OAD    1 CAQ
CONECT      CAT    3 CAQ  CAG  CAJ
CONECT      CAG    3 CAT  CAE  H12
CONECT      CAE    3 CAG  CAF  H13
CONECT      CAF    3 CAE  NAM  H14
CONECT      NAM    2 CAF  CAJ
CONECT      CAJ    3 CAT  NAM  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 NAB
CONECT      H7     1 NAB
CONECT      H8     1 CAL
CONECT      H9     1 CAK
CONECT      H10    1 NAC
CONECT      H11    1 NAC
CONECT      H12    1 CAG
CONECT      H13    1 CAE
CONECT      H14    1 CAF
CONECT      H15    1 CAJ
END   
HET    B6B             39
HETNAM     B6B [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-py
HETNAM   2 B6B ridin-3-yl-methanone
FORMUL      B6B    C17 H15 N5 O2

RESIDUE   B6C     42
CONECT      C11    3 C10  CL2  C13
CONECT      C02    3 C03  CL1  C13
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  C10
CONECT      C09    3 C05  N08  C52
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C20  N22  O23
CONECT      CL1    1 C02
CONECT      C05    3 C04  C09  C06
CONECT      C06    3 C05  N07  C42
CONECT      N07    2 C06  N08
CONECT      N08    3 C09  N07  H6
CONECT      C10    3 C11  C04  H7
CONECT      CL2    1 C11
CONECT      C13    3 C11  C02  N14
CONECT      N14    3 C15  C13  H8
CONECT      N22    3 C21  O62  H9
CONECT      O23    1 C21
CONECT      C42    4 C06  H10  H11  H12
CONECT      C52    4 C09  H13  H14  H15
CONECT      O62    2 N22  H16
CONECT      H1     1 C03
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H7     1 C10
CONECT      H8     1 N14
CONECT      H9     1 N22
CONECT      H10    1 C42
CONECT      H11    1 C42
CONECT      H12    1 C42
CONECT      H13    1 C52
CONECT      H14    1 C52
CONECT      H15    1 C52
CONECT      H16    1 O62
CONECT      H6     1 N08
END   
HET    B6C             42
HETNAM     B6C 2-{[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl
HETNAM   2 B6C ]amino}-N-hydroxybenzamide
FORMUL      B6C    C18 H16 Cl2 N4 O2

RESIDUE   B6D     35
CONECT      C1     4 C2   O5   H1   O1
CONECT      N2     3 C7   C2   HN2
CONECT      C3     4 C4   C2   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H62  H6A  H61
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   H81  H83  H82
CONECT      C9     4 C10  H9   H9A  H9B
CONECT      C2     4 C1   N2   C3   H2
CONECT      O7     1 C7
CONECT      N4     3 C4   C10  HN4
CONECT      C10    3 C9   N4   O10
CONECT      O10    1 C10
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H62    1 C6
CONECT      H6A    1 C6
CONECT      H61    1 C6
CONECT      O1     2 C1   HO1
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    B6D             35
HETSYN     B6D 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranos
HETSYN   2 B6D e; 2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
HETSYN   3 B6D  bacillosamine; 2,4-bisacetamido-2,4,6-trideoxy-beta-D-
HETSYN   4 B6D glucose; 2,4-bisacetamido-2,4,6-trideoxy-D-glucose; 2,4
HETSYN   5 B6D -bisacetamido-2,4,6-trideoxy-glucose
HETNAM     B6D 2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose
FORMUL      B6D    C10 H18 N2 O5

RESIDUE   B6E     56
CONECT      C1     3 C2   C    H2
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   O2   N
CONECT      C4     3 N    N1   N2
CONECT      C5     3 C6   C10  N1
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   O
CONECT      F1     1 C24
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   N2
CONECT      O1     1 C17
CONECT      C11    3 C12  C16  O
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 C14  C16  H9
CONECT      F2     1 C24
CONECT      C16    3 C11  C15  H10
CONECT      O2     1 C3
CONECT      C17    3 O1   N3   N4
CONECT      C18    3 C19  C23  N4
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  C24
CONECT      O3     2 C2   C25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C18  C22  F
CONECT      C24    4 F1   F2   C20  F3
CONECT      C25    3 O3   C    H16
CONECT      F3     1 C24
CONECT      N      3 C3   C4   H3
CONECT      C      3 C1   C25  H1
CONECT      O      2 C7   C11
CONECT      F      1 C23
CONECT      N1     2 C4   C5
CONECT      N2     3 C4   C10  H
CONECT      N3     3 C14  C17  H11
CONECT      N4     3 C17  C18  H12
CONECT      H2     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C25
CONECT      H3     1 N
CONECT      H1     1 C
CONECT      H      1 N2
CONECT      H11    1 N3
CONECT      H12    1 N4
END   
HET    B6E             56
HETNAM     B6E ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carb
HETNAM   2 B6E amoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-car
HETNAM   3 B6E boxamide
FORMUL      B6E    C26 H17 F4 N5 O4

RESIDUE   B6F     80
CONECT      C1     4 C12  N31  H1   H2
CONECT      N1     3 C3   C5   H3
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H4
CONECT      N2     3 C3   C4   H5
CONECT      C3     3 N1   N2   O3
CONECT      N3     3 C16  C17  H6
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H7
CONECT      C5     4 N1   C4   C6   H8
CONECT      C6     4 S1   C5   H9   H10
CONECT      C7     4 C2   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    3 C10  O11  N31
CONECT      O11    1 C11
CONECT      C12    4 C1   C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    3 N3   C15  O16
CONECT      O16    1 C16
CONECT      C17    4 N3   C18  H27  H28
CONECT      C18    4 C17  C19  H29  H30
CONECT      C19    4 C18  C20  H31  H32
CONECT      C20    4 C19  C21  H33  H34
CONECT      C21    4 C20  C22  H35  H36
CONECT      C22    3 C21  O22  C23
CONECT      O22    1 C22
CONECT      C23    4 FE   C22  C24  C27
CONECT      C24    3 FE   C23  C25
CONECT      C25    3 FE   C24  C26
CONECT      C26    3 FE   C25  C27
CONECT      C27    3 FE   C23  C26
CONECT      C28    4 FE   C29  C32  H37
CONECT      C29    3 FE   C28  C30
CONECT      C30    3 FE   C29  C31
CONECT      C31    3 FE   C30  C32
CONECT      N31    3 C1   C11  H38
CONECT      C32    3 FE   C28  C31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C28
CONECT      H38    1 N31
END   
HET    B6F             80
HETNAM     B6F [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[
HETNAM   2 B6F (6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pe
HETNAM   3 B6F ntanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]
HETNAM   4 B6F iron
FORMUL      B6F    C32 H38 Fe1 N4 O4 S1

RESIDUE   B6G     50
CONECT      C8     4 N1   O4   C7   H1
CONECT      C5     4 C6   O1   O4   H2
CONECT      C6     4 C5   C7   O2   H3
CONECT      N1     3 C8   C13  C9
CONECT      C2     4 C1   H4   H5   H6
CONECT      N3     2 C11  C10
CONECT      C4     3 O7   C3   O
CONECT      O7     1 C4
CONECT      C3     4 C4   N    C1   H7
CONECT      N      3 C3   H8   H9
CONECT      C1     4 C2   C3   C    H11
CONECT      C      4 C1   H12  H13  H14
CONECT      O      2 C4   P
CONECT      P      4 O    O5   O6   O1
CONECT      O5     2 P    H15
CONECT      O6     1 P
CONECT      O1     2 C5   P
CONECT      O4     2 C8   C5
CONECT      C7     4 C8   C6   O3   H16
CONECT      O3     2 C7   H17
CONECT      O2     2 C6   H18
CONECT      C13    3 N1   N5   H19
CONECT      N5     2 C13  C12
CONECT      C12    3 N5   C9   C11
CONECT      C9     3 N1   C12  N2
CONECT      C11    3 N3   C12  N4
CONECT      N4     3 C11  H20  H21
CONECT      C10    3 N3   N2   H22
CONECT      N2     2 C9   C10
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
xxCONECT      H15    1 O5
CONECT      H16    1 C7
CONECT      H17    1 O3
CONECT      H18    1 O2
CONECT      H19    1 C13
CONECT      H20    1 N4
CONECT      H21    1 N4
CONECT      H22    1 C10
END   
HET    B6G             50
HETNAM     B6G (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-
HETNAM   2 B6G 9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-ph
HETNAM   3 B6G osphate
FORMUL      B6G    C14 H21 N6 O8 P1

RESIDUE   B6H     65
CONECT      CAQ    4 CAO  NBI  H1   H2
CONECT      CAO    4 CAQ  NBH  H3   H4
CONECT      NBH    3 CAO  CAC  CAP
CONECT      CAC    4 NBH  H6   H7   H8
CONECT      CAP    4 NBH  CAR  H9   H10
CONECT      CAR    4 CAP  NBI  H11  H12
CONECT      NBI    3 CAQ  CAR  CBC
CONECT      CBC    3 NBI  CAN  CAL
CONECT      CAN    3 CBC  CBF  H13
CONECT      CBF    3 CAN  OAV  CBD
CONECT      OAV    2 CBF  CAB
CONECT      CAB    4 OAV  H14  H15  H16
CONECT      CAL    3 CBC  CAM  H17
CONECT      CAM    3 CAL  CBD  H18
CONECT      CBD    3 CBF  CAM  NAU
CONECT      NAU    3 CBD  CBE  H19
CONECT      CBE    3 NAU  SAW  NAS
CONECT      SAW    2 CBE  CBG
CONECT      NAS    2 CBE  CBA
CONECT      CBA    3 NAS  NAD  CBG
CONECT      NAD    3 CBA  H20  H21
CONECT      CBG    3 SAW  CBA  CAY
CONECT      CAY    3 CBG  OAF  CBB
CONECT      OAF    1 CAY
CONECT      CBB    3 CAY  CAK  CAJ
CONECT      CAK    3 CBB  CAI  H22
CONECT      CAI    3 CAK  CAZ  H23
CONECT      CAJ    3 CBB  CAH  H24
CONECT      CAH    3 CAJ  CAZ  H25
CONECT      CAZ    3 CAI  CAH  NAT
CONECT      NAT    3 CAZ  CAX  H26
CONECT      CAX    3 NAT  OAE  CAG
CONECT      OAE    1 CAX
CONECT      CAG    4 CAX  CAA  H27  H28
CONECT      CAA    4 CAG  H29  H30  H31
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAN
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 NAU
CONECT      H20    1 NAD
CONECT      H21    1 NAD
CONECT      H22    1 CAK
CONECT      H23    1 CAI
CONECT      H24    1 CAJ
CONECT      H25    1 CAH
CONECT      H26    1 NAT
CONECT      H27    1 CAG
CONECT      H28    1 CAG
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
END   
HET    B6H             65
HETNAM     B6H ~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1
HETNAM   2 B6H -yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]prop
HETNAM   3 B6H anamide
FORMUL      B6H    C25 H30 N6 O3 S1

RESIDUE   B6I     58
CONECT      C1     3 C4   N22  H1
CONECT      C2     3 N25  C4   H2
CONECT      C3     3 C10  C5   C6
CONECT      C7     3 N23  N24  N28
CONECT      C8     3 C9   C5   H3
CONECT      C9     3 C8   N26  H4
CONECT      C10    3 C3   N26  O30
CONECT      C11    4 C12  C18  H5   H6
CONECT      C12    4 C11  C18  H7   H8
CONECT      C13    4 C15  C17  H9   H10
CONECT      C14    4 C16  C17  H11  H12
CONECT      C15    4 C13  N27  H13  H14
CONECT      C16    4 C14  N27  H15  H16
CONECT      C19    4 C18  H17  H18  H19
CONECT      C20    4 N26  H20  H21  H22
CONECT      C21    4 N27  H23  H24  H25
CONECT      N23    2 C7   C5
CONECT      N25    3 C2   C17  N22
CONECT      N26    3 C9   C10  C20
CONECT      N29    3 C6   C18  H26
CONECT      C4     3 C1   C2   N28
CONECT      C5     3 C3   C8   N23
CONECT      C6     3 C3   N29  N24
CONECT      C17    4 C13  C14  N25  H27
CONECT      C18    4 C11  C12  C19  N29
CONECT      N22    2 C1   N25
CONECT      N24    2 C7   C6
CONECT      N27    3 C15  C16  C21
CONECT      N28    3 C7   C4   H29
CONECT      O30    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 N29
CONECT      H27    1 C17
CONECT      H29    1 N28
END   
HET    B6I             58
HETNAM     B6I 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methyl
HETNAM   2 B6I piperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidi
HETNAM   3 B6I n-5-one
FORMUL      B6I    C21 H28 N8 O

RESIDUE   B6J     40
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C12  N15  N19
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C5   C1   H2
CONECT      C11    3 C12  N10  N17
CONECT      C8     3 C9   C3   N13
CONECT      C9     3 C8   N10  C20
CONECT      C12    3 C14  C11  N13
CONECT      C3     3 C4   C8   C2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      O7     2 C5   H5
CONECT      N10    2 C11  C9
CONECT      N13    2 C8   C12
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C11  C16
CONECT      N18    3 C16  H6   H7
CONECT      N19    3 C14  H8   H9
CONECT      C20    3 C9   C21  C25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  O26
CONECT      C25    3 C20  C24  H13
CONECT      O26    2 C24  H14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O7
CONECT      H6     1 N18
CONECT      H7     1 N18
CONECT      H8     1 N19
CONECT      H9     1 N19
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 O26
END   
HET    B6J             40
HETNAM     B6J 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
FORMUL      B6J    C18 H14 N6 O2

RESIDUE   B6K     58
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O31  O32  O33
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   O51  O52  O53
CONECT      C6     3 C1   C5   H6
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O16  C17
CONECT      O16    2 C16  P16
CONECT      P16    4 O16  O61  O62  O63
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  P17
CONECT      P17    4 O17  O71  O72  O73
CONECT      C18    3 C17  O18  C19
CONECT      O18    2 C18  P18
CONECT      P18    4 O18  O81  O82  O83
CONECT      C19    3 C14  C18  H19
CONECT      O31    2 P3  HO31
CONECT      O32    1 P3
CONECT      O33    2 P3  HO33
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      O51    2 P5  HO51
CONECT      O52    2 P5  HO52
CONECT      O53    1 P5
CONECT      O61    2 P16 H161
CONECT      O62    1 P16
CONECT      O63    2 P16 H163
CONECT      O71    2 P17 H171
CONECT      O72    2 P17 H172
CONECT      O73    1 P17
CONECT      O81    2 P18 H181
CONECT      O82    1 P18
CONECT      O83    2 P18 H183
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H19    1 C19
xxCONECT     HO31    1 O31
xxCONECT     HO33    1 O33
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO51    1 O51
xxCONECT     HO52    1 O52
xxCONECT     H161    1 O61
xxCONECT     H163    1 O63
xxCONECT     H171    1 O71
xxCONECT     H172    1 O72
xxCONECT     H181    1 O81
xxCONECT     H183    1 O83
END   
HET    B6K             58
HETNAM     B6K Biphenyl 3,3',4,4',5,5'-hexakisphosphate
FORMUL      B6K    C12 H16 O24 P6

RESIDUE   B6L     58
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  SAG
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  CAH
CONECT      CAH    4 CAF  CAI  H5   H6
CONECT      CAI    3 CAH  NAJ  OBL
CONECT      CAK    3 CAL  CAP  NAJ
CONECT      CAL    3 CAK  CAM  H7
CONECT      CAM    3 CAL  CAN  H8
CONECT      CAN    3 CAM  CAO  CAQ
CONECT      CAO    3 CAN  CAP  H9
CONECT      CAP    3 CAK  CAO  H10
CONECT      CAQ    3 CAN  CAR  CAV
CONECT      CAR    3 CAQ  CAS  FAW
CONECT      CAS    3 CAR  CAT  H11
CONECT      CAT    3 CAS  CAU  CAX
CONECT      CAU    3 CAT  CAV  H12
CONECT      CAV    3 CAQ  CAU  H13
CONECT      CAX    4 CAT  CAY  CAZ  OBA
CONECT      CAY    4 CAX  FBE  FBF  FBG
CONECT      CAZ    4 CAX  FBB  FBC  FBD
CONECT      CBJ    4 CBK  SAG  H14  H15
CONECT      CBK    4 CBJ  H16  H17  H18
CONECT      FAW    1 CAR
CONECT      FBB    1 CAZ
CONECT      FBC    1 CAZ
CONECT      FBD    1 CAZ
CONECT      FBE    1 CAY
CONECT      FBF    1 CAY
CONECT      FBG    1 CAY
CONECT      NAJ    3 CAI  CAK  H19
CONECT      OBA    2 CAX  H20
CONECT      OBH    1 SAG
CONECT      OBI    1 SAG
CONECT      OBL    1 CAI
CONECT      SAG    4 CAC  CBJ  OBH  OBI
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAS
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CBJ
CONECT      H15    1 CBJ
CONECT      H16    1 CBK
CONECT      H17    1 CBK
CONECT      H18    1 CBK
CONECT      H19    1 NAJ
CONECT      H20    1 OBA
END   
HET    B6L             58
HETNAM     B6L 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,
HETNAM   2 B6L 3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]
HETNAM   3 B6L acetamide
FORMUL      B6L    C25 H20 F7 N1 O4 S1

RESIDUE   B6M     87
CONECT      C11    4 O11  C21  O51  H1
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H2
CONECT      N21    3 C21  H3   H4
CONECT      C31    4 C21  O31  C41  H6
CONECT      O31    2 C31  H7
CONECT      C41    4 C31  O41  C51  H8
CONECT      O41    2 C41  H9
CONECT      C51    4 C41  O51  C61  H10
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61  H11  H12
CONECT      O61    2 C61  H13
CONECT      C12    4 N12  C22  C62  H14
CONECT      N12    3 C12  H15  H16
CONECT      C22    4 C12  C32  H18  H19
CONECT      C32    4 C22  N32  C42  H20
CONECT      N32    3 C32  H21  H22
CONECT      C42    4 O11  C32  C52  H24
CONECT      C52    4 C42  O52  C62  H25
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H26
CONECT      O62    2 C62  H27
CONECT      C13    4 O52  C23  O43  H28
CONECT      C23    4 C13  O23  C33  H29
CONECT      O23    2 C23  H30
CONECT      C33    4 C23  O33  C43  H31
CONECT      O33    2 C33  C14
CONECT      C43    4 C33  O43  C53  H32
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53  H33  H34
CONECT      O53    2 C53  H35
CONECT      C14    4 O33  C24  O54  H36
CONECT      C24    4 C14  N24  C34  H37
CONECT      N24    3 C24  H38  H39
CONECT      C34    4 C24  O34  C44  H41
CONECT      O34    2 C34  H42
CONECT      C44    4 C34  O44  C54  H43
CONECT      O44    2 C44  H44
CONECT      C54    4 C44  O54  C64  H45
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64  H46  H47
CONECT      N64    3 C64  H48  H49
CONECT      H1     1 C11
CONECT      H2     1 C21
CONECT      H3     1 N21
CONECT      H4     1 N21
CONECT      H6     1 C31
CONECT      H7     1 O31
CONECT      H8     1 C41
CONECT      H9     1 O41
CONECT      H10    1 C51
CONECT      H11    1 C61
CONECT      H12    1 C61
CONECT      H13    1 O61
CONECT      H14    1 C12
CONECT      H15    1 N12
CONECT      H16    1 N12
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C32
CONECT      H21    1 N32
CONECT      H22    1 N32
CONECT      H24    1 C42
CONECT      H25    1 C52
CONECT      H26    1 C62
CONECT      H27    1 O62
CONECT      H28    1 C13
CONECT      H29    1 C23
CONECT      H30    1 O23
CONECT      H31    1 C33
CONECT      H32    1 C43
CONECT      H33    1 C53
CONECT      H34    1 C53
CONECT      H35    1 O53
CONECT      H36    1 C14
CONECT      H37    1 C24
CONECT      H38    1 N24
CONECT      H39    1 N24
CONECT      H41    1 C34
CONECT      H42    1 O34
CONECT      H43    1 C44
CONECT      H44    1 O44
CONECT      H45    1 C54
CONECT      H46    1 C64
CONECT      H47    1 C64
CONECT      H48    1 N64
CONECT      H49    1 N64
END   
HET    B6M             87
HETNAM     B6M (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d
HETNAM   2 B6M ideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]
HETNAM   3 B6M oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopy
HETNAM   4 B6M ranoside
FORMUL      B6M    C23 H45 N5 O14

RESIDUE   B6N     43
CONECT      FBC    1 CBB
CONECT      CBB    4 FBC  FBD  FBE  CAD
CONECT      FBD    1 CBB
CONECT      FBE    1 CBB
CONECT      CAD    3 CBB  CAC  CAE
CONECT      CAC    3 CAD  CAB  H1
CONECT      CAB    3 CAC  FAA  CAG
CONECT      FAA    1 CAB
CONECT      CAG    3 CAB  CAF  H2
CONECT      CAF    3 CAG  CAE  H3
CONECT      CAE    3 CAD  CAF  NAH
CONECT      NAH    3 CAE  CAV  CAI
CONECT      CAV    3 NAH  CAU  CAM
CONECT      CAU    3 CAV  CAT  CAP
CONECT      CAT    3 CAU  CAS  H4
CONECT      CAI    3 NAH  OAJ  CAK
CONECT      OAJ    1 CAI
CONECT      CAK    3 CAI  CAL  H5
CONECT      CAL    3 CAK  CAM  H6
CONECT      CAM    3 CAV  CAL  CAN
CONECT      CAN    3 CAM  NAO  H7
CONECT      NAO    2 CAN  CAP
CONECT      CAP    3 CAU  NAO  CAQ
CONECT      CAQ    3 CAP  CAR  H8
CONECT      CAR    3 CAQ  CAS  H9
CONECT      CAS    3 CAT  CAR  CAW
CONECT      CAW    3 CAS  CAX  CBA
CONECT      CAX    3 CAW  NAY  H10
CONECT      NAY    3 CAX  NAZ  H11
CONECT      NAZ    2 NAY  CBA
CONECT      CBA    3 CAW  NAZ  H12
CONECT      H1     1 CAC
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAT
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAQ
CONECT      H9     1 CAR
CONECT      H10    1 CAX
CONECT      H11    1 NAY
CONECT      H12    1 CBA
END   
HET    B6N             43
HETNAM     B6N 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyra
HETNAM   2 B6N zol-4-yl)benzo[h][1,6]naphthyridin-2-one
FORMUL      B6N    C22 H12 F4 N4 O1

RESIDUE   B6O     48
CONECT      C13    3 C12  C14 H131
CONECT      C17    3 C16  F18  C19
CONECT      C20    3 C21  C16  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25  N26
CONECT      C28    4 N26 H283 H281 H282
CONECT      C1     3 C2   C32 H011
CONECT      C2     3 C1   C3  H021
CONECT      C3     3 C2   C4  H031
CONECT      C4     3 C3   C5   C31
CONECT      C5     3 C4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   N11
CONECT      C8     3 C7   N9   C29
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    3 C7   N10  C12
CONECT      C12    3 C13  N11  C19
CONECT      C14    3 C13  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C17  C20  C14
CONECT      F18    1 C17
CONECT      C19    3 C17  C12 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C20  C24 H251
CONECT      N26    3 C24  C28  C27
CONECT      C27    4 N26 H271 H272 H273
CONECT      C29    3 C8   O30  C31
CONECT      O30    1 C29
CONECT      C31    3 C4   C29  C32
CONECT      C32    3 C1   C31 H321
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H283    1 C28
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H011    1 C1
CONECT     H021    1 C2
CONECT     H031    1 C3
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
END   
HET    B6O             48
HETNAM     B6O 3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl
HETNAM   2 B6O ]benzo[f]benzotriazole-4,9-dione
FORMUL      B6O    C24 H16 F2 N4 O2

RESIDUE   B6P     91
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C11
CONECT      PA     4 O1A  O2A  O3A  O51
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PD     4 O1D  O2D  O3D  O3G
CONECT      PE     4 O1E  O2E  O3D  O3E
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      PZ     4 O1Z  O2Z  O3E  O52
CONECT      C11    4 N9   C21  O41  H11
CONECT      C12    4 C22  O42  N9Y  H12
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1D    2 PD  HO1D
CONECT      O1E    1 PE
CONECT      O1G    2 PG  HO1G
CONECT      N1Y    2 C2Y  C6Y
CONECT      O1Z    2 PZ  HO1Z
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2D    1 PD
CONECT      O2E    2 PE  HO2E
CONECT      O2G    1 PG
CONECT      C2Y    3 N1Y  N3Y  H2Y
CONECT      O2Z    1 PZ
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3D    2 PD   PE
CONECT      O3E    2 PE   PZ
CONECT      O3G    2 PD   PG
CONECT      N3Y    2 C2Y  C4Y
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C11  C41
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C12  C42
CONECT      C4Y    3 N3Y  C5Y  N9Y
CONECT      C51    4 C41  O51  H51 H51A
CONECT      O51    2 PA   C51
CONECT      C52    4 C42  O52  H52 H52A
CONECT      O52    2 PZ   C52
CONECT      C5Y    3 C4Y  C6Y  N7Y
CONECT      C6Y    3 N1Y  C5Y  N6Y
CONECT      N6Y    3 C6Y HN6Y HN6B
CONECT      N7Y    2 C5Y  C8Y
CONECT      C8Y    3 N7Y  N9Y  H8Y
CONECT      N9Y    3 C12  C4Y  C8Y
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT     HO1A    1 O1A
xxCONECT     HO1D    1 O1D
xxCONECT     HO1G    1 O1G
xxCONECT     HO1Z    1 O1Z
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
xxCONECT     HO2B    1 O2B
xxCONECT     HO2E    1 O2E
CONECT      H2Y    1 C2Y
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     HN6Y    1 N6Y
CONECT     HN6B    1 N6Y
CONECT      H8Y    1 C8Y
END   
HET    B6P             91
HETNAM     B6P P1,P6-Di(adenosine-5') hexaphosphate
FORMUL      B6P    C20 H30 N10 O25 P6

RESIDUE   B6Q     61
CONECT      CAD    4 CAC  NAE  H1   H2
CONECT      CAC    4 CAD  NAB  H3   H4
CONECT      NAB    3 CAC  CAA  CAG
CONECT      CAA    4 NAB  H6   H7   H8
CONECT      CAG    4 NAB  CAF  H9   H10
CONECT      CAF    4 CAG  NAE  H11  H12
CONECT      NAE    3 CAD  CAF  CAH
CONECT      CAH    3 NAE  CBG  CAI
CONECT      CBG    3 CAH  CBF  H13
CONECT      CBF    3 CBG  CAK  H14
CONECT      CAI    3 CAH  CAJ  H15
CONECT      CAJ    3 CAI  CAK  H16
CONECT      CAK    3 CBF  CAJ  NAL
CONECT      NAL    3 CAK  CAM  H17
CONECT      CAM    3 NAL  SAQ  NAN
CONECT      SAQ    2 CAM  CAP
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAN  NBE  CAP
CONECT      NBE    3 CAO  H18  H19
CONECT      CAP    3 SAQ  CAO  CAR
CONECT      CAR    3 CAP  OAS  CAT
CONECT      OAS    1 CAR
CONECT      CAT    3 CAR  CAY  CAU
CONECT      CAY    3 CAT  CAX  H20
CONECT      CAU    3 CAT  CAV  H21
CONECT      CAV    3 CAU  CAW  H22
CONECT      CAW    3 CAV  CAX  H23
CONECT      CAX    3 CAY  CAW  NAZ
CONECT      NAZ    3 CAX  CBA  H24
CONECT      CBA    3 NAZ  OBB  CBC
CONECT      OBB    1 CBA
CONECT      CBC    4 CBA  CBD  H25  H26
CONECT      CBD    4 CBC  H27  H28  H29
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CBG
CONECT      H14    1 CBF
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 NAL
CONECT      H18    1 NBE
CONECT      H19    1 NBE
CONECT      H20    1 CAY
CONECT      H21    1 CAU
CONECT      H22    1 CAV
CONECT      H23    1 CAW
CONECT      H24    1 NAZ
CONECT      H25    1 CBC
CONECT      H26    1 CBC
CONECT      H27    1 CBD
CONECT      H28    1 CBD
CONECT      H29    1 CBD
END   
HET    B6Q             61
HETNAM     B6Q ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl
HETNAM   2 B6Q ]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
FORMUL      B6Q    C24 H28 N6 O2 S1

RESIDUE   B6R     44
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16  C19
CONECT      C17    3 C12  C16 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C19  C23 H241
CONECT      C26    4 O25 H262 H263 H261
CONECT      C28    3 C2   C29 H281
CONECT      C1     3 C2   C7   C31
CONECT      C2     3 C28  C1   C3
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   N11
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C1   C6   O8
CONECT      O8     1 C7
CONECT      N9     3 C6   N10  C12
CONECT      N10    2 N9   N11
CONECT      N11    2 C5   N10
CONECT      C12    3 C13  C17  N9
CONECT      C14    3 C13  C15  F27
CONECT      C16    3 C15  C17  F18
CONECT      F18    1 C16
CONECT      C19    3 C15  C20  C24
CONECT      C23    3 C22  C24  O25
CONECT      O25    2 C26  C23
CONECT      F27    1 C14
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C1   C30 H311
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
END   
HET    B6R             44
HETNAM     B6R 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f
HETNAM   2 B6R ]benzotriazole-4,9-dione
FORMUL      B6R    C23 H13 F2 N3 O3

RESIDUE   B6S     18
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  OXT
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      OXT    2 S8   HXT
CONECT      HXT    1 OXT
END   
HET    B6S             18
HETNAM     B6S 1,3-benzothiazole-6-sulfonic acid
FORMUL      B6S    C7 H5 N1 O3 S2

RESIDUE   B6T     35
CONECT      N      2 C5   C6
CONECT      C      4 C1   H1   H2   H3
CONECT      O      2 C4   H4
CONECT      C1     4 C    C2   C3   H5
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C10  C14  H10
CONECT      C2     4 C1   H11  H12  H13
CONECT      C3     3 C1   C4   C9
CONECT      C4     3 O    C3   C5
CONECT      C5     3 N    C4   N2
CONECT      C6     3 N    C7   H14
CONECT      C7     3 C6   C8   N2
CONECT      C8     2 C7   N1
CONECT      C9     3 C10  C3   N3
CONECT      N1     1 C8
CONECT      N2     3 C5   C7   N3
CONECT      N3     2 C9   N2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 O
CONECT      H5     1 C1
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C6
END   
HET    B6T             35
HETNAM     B6T 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridaz
HETNAM   2 B6T ine-3-carbonitrile
FORMUL      B6T    C16 H14 N4 O1

RESIDUE   B6U     44
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16  C19
CONECT      C17    3 C12  C16 H171
CONECT      C20    3 C21  C19  F27
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C19  C23 H241
CONECT      C1     3 C2   C7   C32
CONECT      C2     3 C1   C3   C29
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   N11
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C1   C6   O8
CONECT      O8     1 C7
CONECT      N9     3 C6   N10  C12
CONECT      N10    2 N9   N11
CONECT      N11    2 C5   N10
CONECT      C12    3 C13  C17  N9
CONECT      C14    3 C13  C15  F28
CONECT      C16    3 C15  C17  F18
CONECT      F18    1 C16
CONECT      C19    3 C15  C20  C24
CONECT      C23    3 C22  C24  C25
CONECT      C25    4 C23  O26 H251 H252
CONECT      O26    2 C25 H261
CONECT      F27    1 C20
CONECT      F28    1 C14
CONECT      C29    3 C2   C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C1   C31 H321
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 O26
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    B6U             44
HETNAM     B6U 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)p
HETNAM   2 B6U henyl]phenyl]benzo[f]benzotriazole-4,9-dione
FORMUL      B6U    C23 H12 F3 N3 O3

RESIDUE   B6V     54
CONECT      C4     3 C5   N3   N7
CONECT      C14    4 C9   C23  C15  H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C9   O12  N7
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C5   C9   O11
CONECT      C13    4 N7   C19  H3   H4
CONECT      N3     2 C4   C2
CONECT      C25    4 C24  H5   H6   H7
CONECT      C24    3 C25  C26  C23
CONECT      C26    4 C24  H8   H9   H10
CONECT      C23    3 C14  C24  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      O12    1 C8
CONECT      N7     3 C4   C8   C13
CONECT      C19    4 C13  H14  H15  H16
CONECT      C2     3 N3   C18  C1
CONECT      C18    4 C2   H17  H18  H19
CONECT      C1     3 C6   C2   H20
CONECT      O11    2 C10  C16
CONECT      C16    4 C15  O11  C17  C20
CONECT      C17    4 C16  H21  H22  H23
CONECT      C20    4 C16  C21  H24  H25
CONECT      C21    3 C20  N22  H26
CONECT      N22    2 C21  O27
CONECT      O27    2 N22  H29
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C23
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C1
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H29    1 O27
END   
HET    B6V             54
HETNAM     B6V (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2
HETNAM   2 B6V ,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3
HETNAM   3 B6V ,2-c][1,8]naphthyridin-5-one
FORMUL      B6V    C21 H27 N3 O3

RESIDUE   B6W     45
CONECT      C16    3 C14  N5   H1
CONECT      C15    2 C14  N4
CONECT      C14    3 C16  C15  C13
CONECT      C13    3 C14  N3   N6
CONECT      C10    3 C11  N1   O1
CONECT      C12    3 C6   N2   H2
CONECT      N      3 C7   C8   N2
CONECT      C      3 O    C1   N6
CONECT      O      1 C
CONECT      C1     3 C    C2   C5
CONECT      C11    4 C10  CL   H4   H5
CONECT      C2     4 C1   C3   C4   H6
CONECT      C3     4 C2   H7   H8   H9
CONECT      C4     4 C2   H10  H11  H12
CONECT      C5     3 C1   C6   N3
CONECT      C6     3 C12  C5   C7
CONECT      C7     3 N    C6   H13
CONECT      C8     4 N    C9   H14  H15
CONECT      C9     4 C8   N1   H16  H17
CONECT      N1     3 C10  C9   H18
CONECT      N2     2 C12  N
CONECT      N3     3 C13  C5   H3
CONECT      N4     1 C15
CONECT      N5     2 C16  N6
CONECT      N6     3 C13  C    N5
CONECT      O1     1 C10
CONECT      CL     1 C11
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 N1
CONECT      H3     1 N3
END   
HET    B6W             45
HETNAM     B6W 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propa
HETNAM   2 B6W n-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl
HETNAM   3 B6W ]ethyl]ethanamide
FORMUL      B6W    C17 H18 Cl1 N7 O2

RESIDUE   B6X     36
CONECT      OAB    1 CAN
CONECT      CAN    3 OAB  OAD  CAK
CONECT      OAD    2 CAN  H1
CONECT      CAK    4 CAN  SAM  H2   H3
CONECT      SAM    2 CAK  CAP
CONECT      CAP    4 SAM  CAL  CAJ  H4
CONECT      CAL    4 CAP  CAO  H5   H6
CONECT      CAO    3 CAL  OAE  OAC
CONECT      OAE    1 CAO
CONECT      OAC    2 CAO  H7
CONECT      CAJ    4 CAP  CAI  H8   H9
CONECT      CAI    4 CAJ  CAH  H10  H11
CONECT      CAH    4 CAI  CAG  H12  H13
CONECT      CAG    4 CAH  CAF  H14  H15
CONECT      CAF    4 CAG  CAA  H16  H17
CONECT      CAA    4 CAF  H18  H19  H20
CONECT      H1     1 OAD
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAP
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 OAC
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAF
CONECT      H17    1 CAF
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
END   
HET    B6X             36
HETNAM     B6X (3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid
FORMUL      B6X    C11 H20 O4 S1

RESIDUE   B6Y     87
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H1
CONECT      C05    4 C04  C06  H2   H3
CONECT      C06    4 C05  C07  C08  H4
CONECT      C07    4 C06  H5   H6   H7
CONECT      C08    4 C06  H8   H9   H10
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C12  C19  N10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  C17  H14
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H15  H16
CONECT      C17    4 C13  C16  H17  H18
CONECT      C19    4 C11  O20  S1   H19
CONECT      C23    4 O22  C1   C5   C10
CONECT      N03    3 C02  C04  H23
CONECT      N10    3 C09  C11  H24
CONECT      N15    3 C14  C16  H25
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H26
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      S1     4 C19  O1   O2   O3
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H23    1 N03
CONECT      H24    1 N10
CONECT      H25    1 N15
CONECT      H26    1 O20
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H21
CONECT      C1     4 C23  C2   H22  H27
CONECT      C2     4 C1   N1   H28  H29
CONECT      N1     3 C2   C4   C3
CONECT      C4     4 N1   C5   H30  H31
CONECT      C5     4 C23  C4   H32  H33
CONECT      C3     3 N1   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   C6
CONECT      C10    4 C23  C15  H20  H43
CONECT      H21    1 O3
CONECT      H22    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C2
CONECT      H29    1 C2
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C5
CONECT      H33    1 C5
CONECT      C6     4 O5   C7   C8   C9
CONECT      C7     4 C6   H34  H35  H36
CONECT      C8     4 C6   H37  H38  H39
CONECT      C9     4 C6   H40  H41  H42
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C7
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C8
CONECT      H40    1 C9
CONECT      H41    1 C9
CONECT      H42    1 C9
CONECT      C15    4 C10  H44  H45  H46
CONECT      H20    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C15
CONECT      H45    1 C15
CONECT      H46    1 C15
END   
HET    B6Y             87
HETSYN     B6Y bound form
HETNAM     B6Y (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperid
HETNAM   2 B6Y in-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)
HETNAM   3 B6Y -2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      B6Y    C26 H46 N4 O10 S1

RESIDUE   B6Z     55
CONECT      CAO    4 CAM  NBD  H1   H8
CONECT      CAM    4 CAO  NBC  H3   H7
CONECT      NBC    3 CAM  CAB  CAN
CONECT      CAB    4 NBC  H6   H5   H10
CONECT      CAN    4 NBC  CAP  H9   H4
CONECT      CAP    4 CAN  NBD  H11  H2
CONECT      NBD    3 CAO  CAP  CAX
CONECT      CAX    3 NBD  CAL  CAJ
CONECT      CAL    3 CAX  CAZ  H12
CONECT      CAZ    3 CAL  OAS  CAY
CONECT      OAS    2 CAZ  CAA
CONECT      CAA    4 OAS  H13  H14  H15
CONECT      CAJ    3 CAX  CAK  H17
CONECT      CAK    3 CAJ  CAY  H18
CONECT      CAY    3 CAZ  CAK  NAR
CONECT      NAR    3 CAY  CBA  H19
CONECT      CBA    3 NAR  SAT  NAQ
CONECT      SAT    2 CBA  CBB
CONECT      NAQ    2 CBA  CAV
CONECT      CAV    3 NAQ  NAC  CBB
CONECT      NAC    3 CAV  H20  H21
CONECT      CBB    3 SAT  CAV  CAU
CONECT      CAU    3 CBB  OAD  CAW
CONECT      OAD    1 CAU
CONECT      CAW    3 CAU  CAH  CAI
CONECT      CAH    3 CAW  CAF  H22
CONECT      CAF    3 CAH  CAE  H23
CONECT      CAE    3 CAF  CAG  H24
CONECT      CAG    3 CAE  CAI  H25
CONECT      CAI    3 CAW  CAG  H26
CONECT      H1     1 CAO
CONECT      H3     1 CAM
CONECT      H6     1 CAB
CONECT      H9     1 CAN
CONECT      H11    1 CAP
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 NAR
CONECT      H20    1 NAC
CONECT      H21    1 NAC
CONECT      H22    1 CAH
CONECT      H23    1 CAF
CONECT      H24    1 CAE
CONECT      H25    1 CAG
CONECT      H26    1 CAI
CONECT      H2     1 CAP
CONECT      H4     1 CAN
CONECT      H7     1 CAM
CONECT      H8     1 CAO
CONECT      H5     1 CAB
CONECT      H10    1 CAB
CONECT      H12    1 CAL
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
END   
HET    B6Z             55
HETNAM     B6Z [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)pheny
HETNAM   2 B6Z l]amino]-1,3-thiazol-5-yl]-phenyl-methanone
FORMUL      B6Z    C22 H25 N5 O2 S1

RESIDUE   B70     43
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAJ  CAK  CAU
CONECT      CAU    3 CAT  CAO  CAN
CONECT      CAO    3 CAU  CAM  HAO
CONECT      CAM    3 CAO  CAS  HAM
CONECT      CAN    3 CAU  CAL  HAN
CONECT      CAL    3 CAN  CAS  HAL
CONECT      CAS    3 CAM  CAL  CAQ
CONECT      CAQ    4 CAS  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAR  HAP HAPA
CONECT      CAR    4 CAP  CAV  HAR HARA
CONECT      CAV    4 CAR  PAW  SAX  HAV
CONECT      PAW    4 CAV  OAB  OAC  OAA
CONECT      OAB    2 PAW KOAB
CONECT      OAC    2 PAW KOAC
CONECT      OAA    1 PAW
CONECT      SAX    4 CAV  OAF  OAE  OAD
CONECT      OAF    1 SAX
CONECT      OAE    2 SAX KOAE
CONECT      OAD    1 SAX
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAV    1 CAV
CONECT     KOAB    1 OAB
CONECT     KOAC    1 OAC
CONECT     KOAE    1 OAE
END   
HET    B70             43
HETNAM     B70 tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1
HETNAM   2 B70 -sulfonate
FORMUL      B70    C16 H16 K3 O6 P1 S1

RESIDUE   B71     59
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    4 CAA  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  OAV HAT1 HAT2
CONECT      OAV    2 CAT  CAW
CONECT      CAW    3 OAV  CAK  CAI
CONECT      CAK    3 CAW  NAY  HAK
CONECT      CAI    3 CAW  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  NAY  HAJ
CONECT      NAY    3 CAK  CAJ  CAU
CONECT      CAU    4 NAY  CAX HAU1 HAU2
CONECT      CAX    4 CAU  PBA  PAZ  HAX
CONECT      PBA    4 CAX  OAF  OAG  OAC
CONECT      OAF    1 PBA
CONECT      OAG    2 PBA HOAG
CONECT      OAC    2 PBA HOAC
CONECT      PAZ    4 CAX  OAD  OAE  OAB
CONECT      OAD    2 PAZ HOAD
CONECT      OAE    1 PAZ
CONECT      OAB    2 PAZ HOAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAX    1 CAX
xxCONECT     HOAG    1 OAG
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAB    1 OAB
END   
HET    B71             59
HETSYN     B71 2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID
HETNAM     B71 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM
FORMUL      B71    C17 H32 N1 O7 P2 1+

RESIDUE   B72     48
CONECT      O1     2 C20  H24
CONECT      C20    3 O1   O2   C19
CONECT      O2     1 C20
CONECT      C19    4 C20  O3  H119 H219
CONECT      O3     2 C19  C1
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C17  C4
CONECT      C17    4 C3  H117 H217 H317
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   H6
CONECT      C18    4 C5  H118 H218 H318
CONECT      C7     4 C4   C8   H17  H27
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C14  C11
CONECT      C14    4 C12  C16  C15  H14
CONECT      C16    4 C14 H116 H216 H316
CONECT      C15    4 C14 H115 H215 H315
CONECT      C11    3 C12  O4   C10
CONECT      O4     2 C11  HO4
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT      H2     1 C2
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
CONECT      H6     1 C6
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H315    1 C15
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H24    1 O1
END   
HET    B72             48
HETNAM     B72 {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphen
HETNAM   2 B72 oxy}acetic acid
FORMUL      B72    C20 H24 O4

RESIDUE   B73     62
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    2 PAZ HOAB
CONECT      OAC    2 PBA HOAC
CONECT      OAD    2 PAZ HOAD
CONECT      OAE    1 PAZ
CONECT      OAF    1 PBA
CONECT      OAG    2 PBA HOAG
CONECT      CAH    3 CAI  NAX  HAH
CONECT      CAI    3 CAH  NAY  HAI
CONECT      CAJ    3 NAX  NAY  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  NAX  HAU HAUA
CONECT      CAV    4 CAW  NAY  HAV HAVA
CONECT      CAW    4 CAV  PAZ  PBA  HAW
CONECT      NAX    3 CAH  CAJ  CAU
CONECT      NAY    3 CAI  CAJ  CAV
CONECT      PAZ    4 OAB  OAD  OAE  CAW
CONECT      PBA    4 OAC  OAF  OAG  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
END   
HET    B73             62
HETNAM     B73 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium
FORMUL      B73    C17 H35 N2 O6 P2 1+

RESIDUE   B74     19
CONECT      CB1    4 CD1  O1  HB11 HB12
CONECT      CG     3 CD1  CD2  HG
CONECT      CD1    3 CB1  CG   CE1
CONECT      CD2    3 CG   CE2  CB2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CB2    4 CD2 HB21 HB22  H1
CONECT      O1     2 CB1  H2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG     1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 CB2
CONECT      H2     1 O1
END   
HET    B74             19
HETNAM     B74 (3-methylphenyl)methanol
FORMUL      B74    C8 H10 O1

RESIDUE   B75     60
CONECT      CAX    3 CBG  CBE  HAX
CONECT      CBG    3 CAX  CAT  CBF
CONECT      CAT    3 CBG  CAM  HAT
CONECT      CAM    3 CAT  CAL  HAM
CONECT      CAL    3 CAM  CAS  HAL
CONECT      CAS    3 CAL  CBF  HAS
CONECT      CBF    3 CBG  CAS  CAU
CONECT      CAU    3 CBF  CAR  HAU
CONECT      CAR    3 CAU  CBE  HAR
CONECT      CBE    3 CAX  CAR  SBK
CONECT      SBK    4 CBE  OAC  OAD  NAZ
CONECT      OAC    1 SBK
CONECT      OAD    1 SBK
CONECT      NAZ    3 SBK  CBB HNAZ
CONECT      CBB    3 NAZ  CAW  CAO
CONECT      CAW    3 CBB  CBD  HAW
CONECT      CAO    3 CBB  CAK  HAO
CONECT      CAK    3 CAO  CAQ  HAK
CONECT      CAQ    3 CAK  CBD  HAQ
CONECT      CBD    3 CAW  CAQ  CBC
CONECT      CBC    3 CBD  CAV  CAP
CONECT      CAV    3 CBC  CBA  HAV
CONECT      CAP    3 CBC  CAJ  HAP
CONECT      CAJ    3 CAP  CAN  HAJ
CONECT      CAN    3 CAJ  CBA  HAN
CONECT      CBA    3 CAV  CAN  CAY
CONECT      CAY    4 CBA  CBH HAY1 HAY2
CONECT      CBH    4 CAY  PBI  PBJ  OAE
CONECT      PBI    4 CBH  OAF  OAG  OAA
CONECT      OAF    1 PBI
CONECT      OAG    2 PBI HOAG
CONECT      OAA    2 PBI HOAA
CONECT      PBJ    4 CBH  OAH  OAI  OAB
CONECT      OAH    1 PBJ
CONECT      OAI    2 PBJ HOAI
CONECT      OAB    2 PBJ HOAB
CONECT      OAE    2 CBH HOAE
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HAR    1 CAR
CONECT     HNAZ    1 NAZ
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAV    1 CAV
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
xxCONECT     HOAG    1 OAG
xxCONECT     HOAA    1 OAA
xxCONECT     HOAI    1 OAI
xxCONECT     HOAB    1 OAB
CONECT     HOAE    1 OAE
END   
HET    B75             60
HETSYN     B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-
HETSYN   2 B75 YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
HETNAM     B75 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-
HETNAM   2 B75 3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID
FORMUL      B75    C24 H23 N1 O9 P2 S1

RESIDUE   B76     50
CONECT      CAN    3 CAI  CAX  HAN
CONECT      CAI    3 CAN  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAO    3 CAJ  CAX  HAO
CONECT      CAX    3 CAN  CAO  CAZ
CONECT      CAZ    3 CAX  CAT  CAQ
CONECT      CAT    3 CAZ  CBA  HAT
CONECT      CAQ    3 CAZ  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  CBA  HAR
CONECT      CBA    3 CAT  CAR  CAY
CONECT      CAY    3 CBA  CAS  CAP
CONECT      CAS    3 CAY  CAW  HAS
CONECT      CAP    3 CAY  CAK  HAP
CONECT      CAK    3 CAP  CAM  HAK
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAW    3 CAS  CAM  OAV
CONECT      OAV    2 CAW  CAU
CONECT      CAU    4 OAV  CBB HAU1 HAU2
CONECT      CBB    4 CAU  PBC  PBD  OAC
CONECT      PBC    4 CBB  OAD  OAE  OAA
CONECT      OAD    2 PBC HOAD
CONECT      OAE    1 PBC
CONECT      OAA    2 PBC HOAA
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    2 PBD HOAF
CONECT      OAG    1 PBD
CONECT      OAB    2 PBD HOAB
CONECT      OAC    2 CBB HOAC
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAD    1 OAD
xxCONECT     HOAA    1 OAA
xxCONECT     HOAF    1 OAF
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B76             50
HETNAM     B76 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-
HETNAM   2 B76 DIYL]BIS(PHOSPHONIC ACID)
FORMUL      B76    C20 H20 O8 P2

RESIDUE   B77     32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O10    2 C4   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    B77             32
HETNAM     B77 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
FORMUL      B77    C14 H15 N1 O2

RESIDUE   B78     32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O10    2 C3   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    B78             32
HETNAM     B78 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
FORMUL      B78    C14 H15 N1 O2

RESIDUE   B79     77
CONECT      N      3 C4   C5   H1
CONECT      C      4 O    H2   H3   H4
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   C32
CONECT      C10    4 C11  C14  N2   H5
CONECT      C11    4 C10  N3   H6   H7
CONECT      C12    4 N3   H8   H9   H10
CONECT      C13    4 N3   H11  H12  H13
CONECT      C14    4 C10  C15  C17  H14
CONECT      C15    4 C14  C16  N2   H15
CONECT      C16    4 C15  N1   H16  H17
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C2     3 C1   C3   H20
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    2 C20  C24
CONECT      C24    2 C23  C25
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C28  C30  H26
CONECT      C3     3 C2   C4   H27
CONECT      C30    3 C25  C29  H28
CONECT      C31    3 C32  C4   H29
CONECT      C32    3 C1   C31  H30
CONECT      C4     3 N    C3   C31
CONECT      C5     3 N    N1   O1
CONECT      C6     4 C7   N1   H31  H32
CONECT      C7     4 C6   C8   H33  H39
CONECT      C8     4 C7   C9   H34  H40
CONECT      C9     4 C8   N2   H35  H36
CONECT      N1     3 C16  C5   C6
CONECT      N2     3 C10  C15  C9
CONECT      N3     3 C11  C12  C13
CONECT      O1     1 C5
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C2
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C3
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C7
CONECT      H34    1 C8
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H39    1 C7
CONECT      H40    1 C8
END   
HET    B79             77
HETNAM     B79 (8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphen
HETNAM   2 B79 yl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.
HETNAM   3 B79 0]decane-6-carboxamide
FORMUL      B79    C33 H38 N4 O2

RESIDUE   B7A     45
CONECT      C10    4 C08  C11  O25  H1
CONECT      C26    3 N05  O27  N28
CONECT      C01    3 O02  C03  H2
CONECT      O02    1 C01
CONECT      C03    3 C01  C04  C29
CONECT      C04    3 C03  N05  H3
CONECT      N05    3 C26  C04  C06
CONECT      C06    4 N05  C07  O25  H4
CONECT      C07    4 C06  C08  H5   H6
CONECT      C08    4 C10  C07  O09  H7
CONECT      O09    2 C08  H8
CONECT      C11    4 C10  O12  H9   H10
CONECT      O12    2 C11  P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H11
CONECT      O15    1 P13
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    1 P17
CONECT      O19    2 P17  H12
CONECT      O20    2 P17  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H13
CONECT      O23    1 P21
CONECT      O24    2 P21  H14
CONECT      O25    2 C10  C06
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H15
CONECT      C29    3 C03  N28  O30
CONECT      O30    1 C29
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 O09
CONECT      H9     1 C11
CONECT      H10    1 C11
xxCONECT      H11    1 O14
xxCONECT      H12    1 O19
xxCONECT      H13    1 O22
xxCONECT      H14    1 O24
CONECT      H15    1 N28
END   
HET    B7A             45
HETSYN     B7A 5-FodUTP
HETNAM     B7A 2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate
HETNAM   2 B7A )
FORMUL      B7A    C10 H15 N2 O15 P3

RESIDUE   B7B     59
CONECT      C4     3 C5   N3   NBE
CONECT      C5     3 C4   C6   NBD
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAM    4 CAJ  CBA  H2   H3
CONECT      CAJ    4 CAM  CAK  H4   H5
CONECT      CAK    4 CAJ  CAN  H6   H7
CONECT      CAN    4 CAK  CBA  H8   H9
CONECT      CBA    4 CAM  CAN  NBE  H10
CONECT      NBE    3 C4   CBA  CBC
CONECT      CBC    4 NBE  CAP  CBB  H11
CONECT      CAP    4 CBC  CAL  H12  H13
CONECT      CAL    4 CAP  CAO  H14  H15
CONECT      CAO    4 CAL  CBB  H16  H17
CONECT      CBB    4 CBC  CAO  CAU  H18
CONECT      CAU    3 CBB  OAD  NBD
CONECT      OAD    1 CAU
CONECT      NBD    3 C5   CAU  CAA
CONECT      CAA    4 NBD  H19  H20  H21
CONECT      C2     3 N1   N3   NAS
CONECT      NAS    3 C2   CAV  H22
CONECT      CAV    3 NAS  CAE  CAF
CONECT      CAE    3 CAV  CAG  H23
CONECT      CAG    3 CAE  CAW  H24
CONECT      CAW    3 CAG  CAT  CAH
CONECT      CAT    3 CAW  OAC  NAB
CONECT      OAC    1 CAT
CONECT      NAB    3 CAT  H25  H26
CONECT      CAH    3 CAW  CAF  H27
CONECT      CAF    3 CAV  CAH  H28
CONECT      H1     1 C6
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CBA
CONECT      H11    1 CBC
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CBB
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 NAS
CONECT      H23    1 CAE
CONECT      H24    1 CAG
CONECT      H25    1 NAB
CONECT      H26    1 NAB
CONECT      H27    1 CAH
CONECT      H28    1 CAF
END   
HET    B7B             59
HETNAM     B7B 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanyliden
HETNAM   2 B7B e-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(1
HETNAM   3 B7B 4),10,12-trien-13-yl]amino]benzamide
FORMUL      B7B    C23 H28 N6 O2

RESIDUE   B7C     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C9   HN4
CONECT      C5     3 C6   C4   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 N4   C8   H9   H9A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    B7C             39
HETNAM     B7C 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 B7C -7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one
FORMUL      B7C    C12 H16 N3 O7 P1

RESIDUE   B7D     28
CONECT      C01    4 C02  N05  N20  H01
CONECT      C02    4 C01 CL03 CL04  H02
CONECT     CL03    1 C02
CONECT     CL04    1 C02
CONECT      N05    3 C01  C06 HN05
CONECT      C06    3 N05  C07  C16
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07 CL09  C10
CONECT     CL09    1 C08
CONECT      C10    3 C08  S11  C15
CONECT      S11    4 C10  N12  O13  O14
CONECT      N12    3 S11 HN12 HN1A
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  H15
CONECT      C16    3 C06  C15  S17
CONECT      S17    4 C16  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 C01  S17 HN20
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     HN05    1 N05
CONECT      H07    1 C07
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H15    1 C15
CONECT     HN20    1 N20
END   
HET    B7D             28
HETNAM     B7D (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-b
HETNAM   2 B7D enzothiadiazine-7-sulfonamide 1,1-dioxide
FORMUL      B7D    C8 H8 Cl3 N3 O4 S2

RESIDUE   B7E     54
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     4 C9   O2   C5   H4
CONECT      C7     4 C8   C12  C19  C6
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 C3   C8   C11  H10
CONECT      C11    4 C9   H7   H8   H9
CONECT      C12    4 C7   C13  H11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C25
CONECT      C19    4 C7   C20  N23  C18
CONECT      C20    4 C19  O21  H15  H16
CONECT      C22    3 N23  O21  N24
CONECT      N23    2 C19  C22
CONECT      N29    2 C30  C28
CONECT      C30    3 N29  C25  H20
CONECT      O2     2 C1   C3
CONECT      C5     4 C3   C6   H21  H22
CONECT      C6     4 C7   C5   H23  H24
CONECT      C17    3 C16  C18  H25
CONECT      C18    3 C13  C19  C17
CONECT      O21    2 C20  C22
CONECT      N24    3 C22  H26  H27
CONECT      C25    3 C16  C30  C26
CONECT      C26    3 C25  N27  H29
CONECT      N27    2 C26  C28
CONECT      C28    3 N29  N27  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H10    1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H20    1 C30
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C17
CONECT      H26    1 N24
CONECT      H27    1 N24
CONECT      H29    1 C26
CONECT      H30    1 C28
END   
HET    B7E             54
HETNAM     B7E compound 28
FORMUL      B7E    C22 H26 N4 O2

RESIDUE   B7F     15
CONECT      F7     1 C4
CONECT      C4     4 F7   F5   F6   C3
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      C3     4 C4   F3   F4   C2
CONECT      F3     1 C3
CONECT      F4     1 C3
CONECT      C2     4 C3   F1   F2   C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      C1     4 C2   O1   H1   H2
CONECT      O1     2 C1   H3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
END   
HET    B7F             15
HETNAM     B7F 2,2,3,3,4,4,4-heptafluorobutan-1-ol
FORMUL      B7F    C4 H3 F7 O1

RESIDUE   B7G     45
CONECT      C5     4 O5   C4   C6   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   O4   H4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      C13    4 C12 H131 H132 H133
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    B7G             45
HETSYN     B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE; heptyl beta-D-glucoside;
HETSYN   2 B7G  heptyl D-glucoside; heptyl glucoside
HETNAM     B7G heptyl beta-D-glucopyranoside
FORMUL      B7G    C13 H26 O6

RESIDUE   B7H     34
CONECT      C20    2 C3   N21
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  H12
CONECT      C3     3 C20  C2   N4
CONECT      C7     3 C8   C12  C6
CONECT      C9     3 C8   C10  C17
CONECT      C2     3 C3   C6   C1
CONECT      C10    3 C9   C11  N14
CONECT      C11    3 C12  C10  F13
CONECT      C6     3 C7   C2   N5
CONECT      C15    3 C17  N14  O16
CONECT      C17    4 C9   C15  C18  C19
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      N21    1 C20
CONECT      N5     3 C6   N4   H5
CONECT      N4     2 C3   N5
CONECT      N14    3 C10  C15  H14
CONECT      O16    1 C15
CONECT      F13    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H14    1 N14
CONECT      H5     1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    B7H             34
HETNAM     B7H 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-
HETNAM   2 B7H yl)-4-methyl-1H-pyrazole-3-carbonitrile
FORMUL      B7H    C15 H13 F1 N4 O1

RESIDUE   B7I     59
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  C22
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  O13
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C08  C12  O21
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  C23
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C07  C11  H8
CONECT      O13    2 C05  C14
CONECT      C14    4 O13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    4 C18  C20  H19  H20
CONECT      C20    4 C19  O21  H21  H22
CONECT      O21    2 C07  C20
CONECT      C22    3 C02  N24  N27
CONECT      C23    3 C10  N28  N31
CONECT      N24    3 C22  C25  H23
CONECT      C25    3 N24  C26  H24
CONECT      C26    3 C25  N27  H25
CONECT      N27    2 C22  C26
CONECT      N28    3 C23  C29  H27
CONECT      C29    3 N28  C30  H28
CONECT      C30    3 C29  N31  H29
CONECT      N31    2 C23  C30
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H27    1 N28
CONECT      H28    1 C29
CONECT      H29    1 C30
END   
HET    B7I             59
HETNAM     B7I 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-i
HETNAM   2 B7I midazole)
FORMUL      B7I    C25 H28 N4 O2

RESIDUE   B7J     46
CONECT      C10    4 C08  C11  O25  H1
CONECT      C26    3 N05  O27  N28
CONECT      C01    3 O02  C03  H2
CONECT      O02    1 C01
CONECT      C03    3 C01  C04  C29
CONECT      C04    3 C03  N05  H3
CONECT      N05    3 C26  C04  C06
CONECT      C06    4 N05  C07  O25  H4
CONECT      C07    4 C06  C08  H5   H6
CONECT      C08    4 C10  C07  O09  H7
CONECT      O09    2 C08  H8
CONECT      C11    4 C10  O12  H9   H10
CONECT      O12    2 C11  P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    1 P13
CONECT      O15    2 P13  H11
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H12
CONECT      O19    1 P17
CONECT      O20    2 P17  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H13
CONECT      O23    1 P21
CONECT      O24    2 P21  H14
CONECT      O25    2 C10  C06
CONECT      O27    1 C26
CONECT      N28    2 C26  C29
CONECT      C29    3 C03  N28  N30
CONECT      N30    3 C29  H15  H16
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 O09
CONECT      H9     1 C11
CONECT      H10    1 C11
xxCONECT      H11    1 O15
xxCONECT      H12    1 O18
xxCONECT      H13    1 O22
xxCONECT      H14    1 O24
CONECT      H15    1 N30
CONECT      H16    1 N30
END   
HET    B7J             46
HETSYN     B7J 5-FodCTP
HETNAM     B7J 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphat
HETNAM   2 B7J e)
FORMUL      B7J    C10 H16 N3 O14 P3

RESIDUE   B7K     53
CONECT      N      3 C    C1   N3
CONECT      C      3 N    O    C5
CONECT      O      1 C
CONECT      C1     3 N    C2   N1
CONECT      C10    3 C11  C20  C9
CONECT      C11    3 C10  N4   H1
CONECT      C12    4 C13  C19  N4   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  N5   H5   H6
CONECT      C15    3 C16  N5   O1
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  H8   H9
CONECT      C18    4 C19  N5   H10  H11
CONECT      C19    4 C12  C18  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C20    3 C10  N6   H14
CONECT      C3     2 C2   N2
CONECT      C4     3 C2   N3   H15
CONECT      C5     4 C    C6   C9   H16
CONECT      C6     4 C5   C7   C8   H17
CONECT      C7     4 C6   H18  H19  H20
CONECT      C8     4 C6   H21  H22  H23
CONECT      C9     3 C10  C5   N1
CONECT      N1     2 C1   C9
CONECT      N2     1 C3
CONECT      N3     2 N    C4
CONECT      N4     3 C11  C12  N6
CONECT      N5     3 C14  C15  C18
CONECT      N6     2 C20  N4
CONECT      O1     1 C15
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H23    1 C8
END   
HET    B7K             53
HETNAM     B7K 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiper
HETNAM   2 B7K idin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine
HETNAM   3 B7K -3-carbonitrile
FORMUL      B7K    C21 H23 N7 O2

RESIDUE   B7L     37
CONECT      C13    3 C12  C14  H31
CONECT      C18    3 C1   N19  H34
CONECT      C15    3 C11  O16  O17
CONECT      C21    3 C1   N20  N25
CONECT      C22    3 C23  N20  H35
CONECT      C23    3 C22  C24  H36
CONECT      C24    3 C23  N25  H37
CONECT      C11    3 C15  C12  C8
CONECT      C12    3 C13  C11  H30
CONECT      C1     3 C18  C21  C2
CONECT      C2     3 C1   N3   O4
CONECT      N3     3 C2   C5   H26
CONECT      O4     1 C2
CONECT      C5     4 N3   C6   H27  H28
CONECT      C6     3 C5   O7   C10
CONECT      O7     2 C6   C8
CONECT      C8     3 C11  O7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C6   C9   H29
CONECT      C14    3 C13  C9   H32
CONECT      O16    2 C15  H33
CONECT      O17    1 C15
CONECT      N19    2 C18  N20
CONECT      N20    3 C21  C22  N19
CONECT      N25    2 C21  C24
CONECT      H31    1 C13
CONECT      H34    1 C18
CONECT      H35    1 C22
CONECT      H36    1 C23
CONECT      H37    1 C24
CONECT      H30    1 C12
CONECT      H26    1 N3
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C10
CONECT      H32    1 C14
CONECT      H33    1 O16
END   
HET    B7L             37
HETNAM     B7L 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}me
HETNAM   2 B7L thyl)-1-benzofuran-7-carboxylic acid
FORMUL      B7L    C17 H12 N4 O4

RESIDUE   B7M     45
CONECT      O      1 C16
CONECT      C16    3 O    C15  HXT
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      HXT    1 C16
END   
HET    B7M             45
HETNAM     B7M (10E,12Z)-hexadeca-10,12-dienal
FORMUL      B7M    C16 H28 O1

RESIDUE   B7N    144
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O1     2 C26  HO1
CONECT      O2     2 C41  HO2
CONECT      O3     2 P    C43
CONECT      C21    4 C22  H21 H21A H21B
CONECT      C22    4 C21  C18  H22 H22A
CONECT      C18    4 C22  C19  H18 H18A
CONECT      C19    4 C18  C28  H19 H19A
CONECT      C28    4 C19  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C42  H40 H40A
CONECT      C42    3 C40  O7   O9
CONECT      O7     1 C42
CONECT      O9     2 C42  C45
CONECT      C45    4 O9   C15  H45 H45A
CONECT      C15    4 C45  C16  O8   H15
CONECT      C16    4 C15  O10  H16 H16A
CONECT      O10    2 C16  P
CONECT      P      4 O3   O10  O4   O5
CONECT      O4     1 P
CONECT      O5     2 P    HO5
CONECT      C43    4 O3   C41  C44  H43
CONECT      C41    4 O2   C43  C26  H41
CONECT      C26    4 O1   C41  C17  H26
CONECT      C17    4 C26  O13  C20  H17
CONECT      O13    2 C17 HO13
CONECT      C20    4 C17  O12  C44  H20
CONECT      O12    2 C20 HO12
CONECT      C44    4 C43  C20  O11  H44
CONECT      O11    2 C44 HO11
CONECT      O8     2 C15  C27
CONECT      C27    3 O8   O6   C25
CONECT      O6     1 C27
CONECT      C25    4 C27  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C14  H23 H23A
CONECT      C14    4 C23  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
xxCONECT      HO5    1 O5
CONECT      H43    1 C43
CONECT      H41    1 C41
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT     HO13    1 O13
CONECT      H20    1 C20
CONECT     HO12    1 O12
CONECT      H44    1 C44
CONECT     HO11    1 O11
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
END   
HET    B7N            144
HETNAM     B7N (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pen
HETNAM   2 B7N tahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoy
HETNAM   3 B7N loxy)methyl]ethyl (9Z)-octadec-9-enoate
FORMUL      B7N    C45 H85 O13 P1

RESIDUE   B7O     58
CONECT      CAA    4 CBF  H1   H2   H3
CONECT      CBF    4 CAA  CAB  CAC  CBC
CONECT      CAB    4 CBF  H4   H5   H6
CONECT      CAC    4 CBF  H7   H8   H9
CONECT      CBC    3 CBF  CAN  CAM
CONECT      CAN    3 CBC  CAK  H10
CONECT      CAK    3 CAN  CBA  H11
CONECT      CAM    3 CBC  CAJ  H12
CONECT      CAJ    3 CAM  CBA  H13
CONECT      CBA    3 CAK  CAJ  CAW
CONECT      CAW    3 CBA  OAD  NAS
CONECT      OAD    1 CAW
CONECT      NAS    3 CAW  CAY  H14
CONECT      CAY    3 NAS  CAG  CAF
CONECT      CAG    3 CAY  CAI  H15
CONECT      CAI    3 CAG  CAZ  H16
CONECT      CAF    3 CAY  CAH  H17
CONECT      CAH    3 CAF  CAZ  H18
CONECT      CAZ    3 CAI  CAH  NAT
CONECT      NAT    3 CAZ  CAX  H19
CONECT      CAX    3 NAT  OAE  CBB
CONECT      OAE    1 CAX
CONECT      CBB    3 CAX  CAP  CAL
CONECT      CAP    3 CBB  CBE  H20
CONECT      CBE    3 CAP  OAV  CBD
CONECT      OAV    2 CBE  CAR
CONECT      CAR    4 OAV  CAQ  H21  H22
CONECT      CAQ    4 CAR  OAU  H23  H24
CONECT      OAU    2 CAQ  CBD
CONECT      CBD    3 CBE  OAU  CAO
CONECT      CAO    3 CBD  CAL  H25
CONECT      CAL    3 CBB  CAO  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAN
CONECT      H11    1 CAK
CONECT      H12    1 CAM
CONECT      H13    1 CAJ
CONECT      H14    1 NAS
CONECT      H15    1 CAG
CONECT      H16    1 CAI
CONECT      H17    1 CAF
CONECT      H18    1 CAH
CONECT      H19    1 NAT
CONECT      H20    1 CAP
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAO
CONECT      H26    1 CAL
END   
HET    B7O             58
HETNAM     B7O ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2
HETNAM   2 B7O ,3-dihydro-1,4-benzodioxine-6-carboxamide
FORMUL      B7O    C26 H26 N2 O4

RESIDUE   B7P     43
CONECT      C22    3 N21  C23  H1
CONECT      C28    3 N21  N27  O29
CONECT      O01    2 C02  H2
CONECT      C02    4 O01  C03  C06  H3
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  O05  N21  H6
CONECT      O05    2 C04  C06
CONECT      C06    4 C02  O05  C07  H7
CONECT      C07    4 C06  O08  H8   H9
CONECT      O08    2 C07  P09
CONECT      P09    4 O08  O10  O11  O12
CONECT      O10    1 P09
CONECT      O11    2 P09  H10
CONECT      O12    2 P09  P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H11
CONECT      O15    1 P13
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H12
CONECT      O19    1 P17
CONECT      O20    2 P17  H13
CONECT      N21    3 C22  C28  C04
CONECT      C23    3 C22  F24  C25
CONECT      F24    1 C23
CONECT      C25    3 C23  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C28  C25  H14
CONECT      O29    1 C28
CONECT      H1     1 C22
CONECT      H2     1 O01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
xxCONECT      H10    1 O11
xxCONECT      H11    1 O14
xxCONECT      H12    1 O18
xxCONECT      H13    1 O20
CONECT      H14    1 N27
END   
HET    B7P             43
HETSYN     B7P 5-FdUTP
HETNAM     B7P 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate
HETNAM   2 B7P )
FORMUL      B7P    C9 H14 F1 N2 O14 P3

RESIDUE   B7Q     52
CONECT      N      3 C    C1   N3
CONECT      C      3 N    O    C5
CONECT      O      1 C
CONECT      C1     3 N    C2   N1
CONECT      C10    3 C11  C19  C9
CONECT      C11    3 C10  N4   H1
CONECT      C12    4 C13  C18  N4   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  N5   H5   H6
CONECT      C15    3 C16  N5   O1
CONECT      C16    4 C15  CL   H7   H8
CONECT      C17    4 C18  N5   H9   H10
CONECT      C18    4 C12  C17  H11  H12
CONECT      C19    3 C10  N6   H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     2 C2   N2
CONECT      C4     3 C2   N3   H14
CONECT      C5     3 C    C6   C9
CONECT      C6     4 C5   C7   C8   H16
CONECT      C7     4 C6   H17  H18  H19
CONECT      C8     4 C6   H20  H21  H22
CONECT      C9     3 C10  C5   N1
CONECT      N1     3 C1   C9   H15
CONECT      N2     1 C3
CONECT      N3     2 N    C4
CONECT      N4     3 C11  C12  N6
CONECT      N5     3 C14  C15  C17
CONECT      N6     2 C19  N4
CONECT      O1     1 C15
CONECT      CL     1 C16
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C4
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C8
CONECT      H15    1 N1
END   
HET    B7Q             52
HETNAM     B7Q 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-y
HETNAM   2 B7Q l]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]p
HETNAM   3 B7Q yrimidine-3-carbonitrile
FORMUL      B7Q    C20 H22 Cl1 N7 O2

RESIDUE   B7R     63
CONECT      C1     3 C7   N25  H1
CONECT      C2     3 C7   N26  H2
CONECT      C3     3 C8   N27  H3
CONECT      C7     3 C1   C2   N31
CONECT      C8     3 C3   C4   N33
CONECT      C9     3 C12  C6   N28
CONECT      C10    3 N29  C6   N34
CONECT      C11    3 N29  N28  N33
CONECT      C12    3 C9   C13  H4
CONECT      C13    3 C12  N31  H5
CONECT      C14    3 C6   N31  O35
CONECT      C15    4 C16  C22  H6   H7
CONECT      C16    4 C15  C22  H8   H9
CONECT      C19    4 C17  N32  H10  H11
CONECT      C20    4 C18  N32  H12  H13
CONECT      C21    4 C17  C18  N30  H14
CONECT      C22    4 C15  C16  C23  N34
CONECT      C24    4 N32  H15  H16  H17
CONECT      N25    2 C1   C5
CONECT      N26    2 C2   C5
CONECT      N29    2 C10  C11
CONECT      C4     3 C8   N30  H18
CONECT      C5     3 N25  N26  H19
CONECT      C6     3 C9   C10  C14
CONECT      C17    4 C19  C21  H20  H21
CONECT      C18    4 C20  C21  H22  H23
CONECT      C23    4 C22  H24  H25  H26
CONECT      N27    2 C3   N30
CONECT      N28    2 C9   C11
CONECT      N30    3 C21  C4   N27
CONECT      N31    3 C7   C13  C14
CONECT      N32    3 C19  C20  C24
CONECT      N33    3 C8   C11  H28
CONECT      N34    3 C10  C22  H29
CONECT      O35    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H28    1 N33
CONECT      H29    1 N34
END   
HET    B7R             63
HETNAM     B7R 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin
HETNAM   2 B7R -4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d
HETNAM   3 B7R ]pyrimidin-5-one
FORMUL      B7R    C24 H28 N10 O

RESIDUE   B7S     19
CONECT      C10    3 C01  C09  O11
CONECT      C01    3 C10  C02 H011
CONECT      C02    3 C01  O03 H021
CONECT      C04    3 C05  C09  O03
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  O13
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  O12
CONECT      C09    3 C10  C04  C08
CONECT      O03    2 C02  C04
CONECT      O11    1 C10
CONECT      O12    2 C08 H121
CONECT      O13    2 C06 H131
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H121    1 O12
CONECT     H131    1 O13
END   
HET    B7S             19
HETNAM     B7S 5,7-dihydroxy-4H-1-benzopyran-4-one
FORMUL      B7S    C9 H6 O4

RESIDUE   B7T     55
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C7   C10  H3
CONECT      C7     3 C1   C3   C8
CONECT      C8     3 C7   C4   C5
CONECT      C9     3 C2   C10  C13
CONECT      C10    3 C3   C9   C20
CONECT      C11    3 C22  C4   C6
CONECT      C12    3 N25  N26  O27
CONECT      C13    4 C9   C21  H4   H5
CONECT      C14    4 C16  C19  H6   H7
CONECT      C15    4 C19  C17  H8   H9
CONECT      C16    4 C14  C21  H10  H11
CONECT      C19    4 C14  C15  O28  H12
CONECT      C20    4 C10  C21  N25  C18
CONECT      C21    4 C13  C16  C20  C17
CONECT      C22    4 C11  H13  H14  H15
CONECT      N25    2 C12  C20
CONECT      N26    3 C12  H16  H17
CONECT      O28    2 C19  C23
CONECT      C4     3 C8   C11  H18
CONECT      C5     3 C8   N24  H19
CONECT      C6     3 C11  N24  H20
CONECT      C17    4 C15  C21  H21  H22
CONECT      C18    4 C20  O27  H23  H24
CONECT      C23    4 O28  H25  H26  H27
CONECT      N24    2 C5   C6
CONECT      O27    2 C12  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 N26
CONECT      H17    1 N26
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
END   
HET    B7T             55
HETNAM     B7T (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro
HETNAM   2 B7T [cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
FORMUL      B7T    C23 H27 N3 O2

RESIDUE   B7U     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N11
CONECT      C03    4 C02  C04  C05  H1
CONECT      C04    4 C03  H2   H3   H4
CONECT      C05    3 C03  C06  C10
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C05  C09  H9
CONECT      N11    3 C02  C12  H10
CONECT      C12    4 N11  C13  C14  H11
CONECT      C13    4 C12  H12  H13  H14
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 N11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    B7U             38
HETNAM     B7U (2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide
FORMUL      B7U    C17 H19 N1 O1

RESIDUE   B7V     44
CONECT      C1     3 C    N    O
CONECT      C2     3 C    N1   H1
CONECT      C3     4 C7   N1   C4   H2
CONECT      C7     4 C3   C8   C6   H3
CONECT      C8     2 C7   N2
CONECT      C9     3 N4   C    N3
CONECT      C10    3 C11  C16  N4
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C14  O2
CONECT      C13    4 O2   H5   H6   H7
CONECT      C14    3 C12  C15  CL
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C10  C15  H9
CONECT      CL     1 C14
CONECT      O2     2 C12  C13
CONECT      N4     3 C9   C10  H10
CONECT      C      3 C1   C2   C9
CONECT      N      3 C1   H11  H12
CONECT      O      1 C1
CONECT      N3     2 C9   N1
CONECT      N1     3 C2   C3   N3
CONECT      N2     1 C8
CONECT      C6     4 C7   C5   H13  H14
CONECT      C5     4 C6   O1   H15  H16
CONECT      O1     2 C5   C4
CONECT      C4     4 C3   O1   H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 N4
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C4
END   
HET    B7V             44
HETNAM     B7V 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanoo
HETNAM   2 B7V xan-3-yl]-1H-pyrazole-4-carboxamide
FORMUL      B7V    C17 H18 Cl1 N5 O3

RESIDUE   B7W     36
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  NAA  CAG
CONECT      NAA    3 CAB  H2   H3
CONECT      CAG    3 CAB  CAF  H4
CONECT      CAF    3 CAG  CAE  H5
CONECT      CAE    3 CAF  CAD  H6
CONECT      CAD    3 CAC  CAE  CAH
CONECT      CAH    3 CAD  CAP  CAI
CONECT      CAP    3 CAH  CAO  H7
CONECT      CAO    3 CAP  CAK  CAN
CONECT      CAI    3 CAH  NAJ  H8
CONECT      NAJ    2 CAI  CAK
CONECT      CAK    3 CAO  NAJ  NAL
CONECT      NAL    3 CAK  CAM  H9
CONECT      CAM    3 NAL  CAN  H10
CONECT      CAN    3 CAO  CAM  CAQ
CONECT      CAQ    3 CAN  CAV  CAR
CONECT      CAV    3 CAQ  CAU  H11
CONECT      CAU    3 CAV  CAT  H12
CONECT      CAT    3 CAU  NAS  H13
CONECT      NAS    2 CAT  CAR
CONECT      CAR    3 CAQ  NAS  H14
CONECT      H1     1 CAC
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAG
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAP
CONECT      H8     1 CAI
CONECT      H9     1 NAL
CONECT      H10    1 CAM
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 CAR
END   
HET    B7W             36
HETNAM     B7W 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)anil
HETNAM   2 B7W ine
FORMUL      B7W    C18 H14 N4

RESIDUE   B7X     97
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H2
CONECT      C1'    4 C2'  N9   O4'  H3
CONECT      C2'    4 C1'  C3'  O2'  H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      CAZ    4 CBA  OAV  H9   H10
CONECT      CBA    4 CAZ  CBB  CBC  CBD
CONECT      CBB    4 CBA  CBE  OBF  H11
CONECT      CBC    4 CBA  H12  H13  H14
CONECT      CBD    4 CBA  H15  H16  H17
CONECT      CBE    3 CBB  NBH  OBG
CONECT      CBI    4 CBJ  NBH  H18  H19
CONECT      CBJ    4 CBI  CBK  H20  H21
CONECT      CBK    3 CBJ  NBL  OBM
CONECT      CBN    4 CBO  NBL  H22  H23
CONECT      CBO    4 CBN  SBP  H24  H25
CONECT      CBW    3 CBX  OBY  SBP
CONECT      CBX    4 CBW  CCC  H26  H27
CONECT      CBZ    3 CCD  OCA  OCB
CONECT      CCC    3 CBX  CCD  OCE
CONECT      CCD    4 CBZ  CCC  H28  H29
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H30  H31
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      NBH    3 CBE  CBI  H32
CONECT      NBL    3 CBK  CBN  H33
CONECT      O2'    2 C2'  H34
CONECT      O3'    2 C3'  PBT
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  PAR
CONECT      OAS    1 PAR
CONECT      OAT    2 PAR  H35
CONECT      OAU    2 PAR  PAW
CONECT      OAV    2 CAZ  PAW
CONECT      OAX    1 PAW
CONECT      OAY    2 PAW  H36
CONECT      OBF    2 CBB  H37
CONECT      OBG    1 CBE
CONECT      OBM    1 CBK
CONECT      OBS    2 PBT  H38
CONECT      OBU    2 PBT  H39
CONECT      OBV    1 PBT
CONECT      OBY    1 CBW
CONECT      OCA    1 CBZ
CONECT      OCB    2 CBZ  H40
CONECT      OCE    1 CCC
CONECT      PAR    4 O5'  OAS  OAT  OAU
CONECT      PAW    4 OAU  OAV  OAX  OAY
CONECT      PBT    4 O3'  OBS  OBU  OBV
CONECT      SBP    2 CBO  CBW
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 C1'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H11    1 CBB
CONECT      H12    1 CBC
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 CBD
CONECT      H16    1 CBD
CONECT      H17    1 CBD
CONECT      H18    1 CBI
CONECT      H19    1 CBI
CONECT      H20    1 CBJ
CONECT      H21    1 CBJ
CONECT      H22    1 CBN
CONECT      H23    1 CBN
CONECT      H24    1 CBO
CONECT      H25    1 CBO
CONECT      H26    1 CBX
CONECT      H27    1 CBX
CONECT      H28    1 CCD
CONECT      H29    1 CCD
CONECT      H30    1 N6
CONECT      H31    1 N6
CONECT      H32    1 NBH
CONECT      H33    1 NBL
CONECT      H34    1 O2'
xxCONECT      H35    1 OAT
xxCONECT      H36    1 OAY
CONECT      H37    1 OBF
xxCONECT      H38    1 OBS
xxCONECT      H39    1 OBU
CONECT      H40    1 OCB
END   
HET    B7X             97
HETNAM     B7X (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4
HETNAM   2 B7X -hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-tr
HETNAM   3 B7X ihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa
HETNAM   4 B7X -18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 
HETNAM   5 B7X 3,5-dioxide (non-preferred name)
FORMUL      B7X    C26 H40 N7 O20 P3 S1

RESIDUE   B7Z     51
CONECT      C1     3 N1   N    H1
CONECT      C2     3 C3   C6   N1
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N2   H3
CONECT      C6     3 C2   N2   N3
CONECT      N1     2 C1   C2
CONECT      O3     1 C13
CONECT      C7     3 C8   N3   H4
CONECT      N      3 C1   C    H5
CONECT      C      3 C3   N    O
CONECT      C10    4 C9   N4   H6   H7
CONECT      C11    4 C12  N4   H8   H9
CONECT      C12    4 C11  N5   H10  H11
CONECT      C13    3 O3   C14  N5
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  H14  H15  H16
CONECT      C19    4 C20  N5   H17  H18
CONECT      C20    4 C19  N4   H19  H20
CONECT      C21    3 C8   N7   H21
CONECT      C8     3 C7   C21  C9
CONECT      C9     4 C10  C8   H22  H23
CONECT      N2     2 C5   C6
CONECT      N3     3 C6   C7   N7
CONECT      N4     3 C10  C11  C20
CONECT      N5     3 C12  C13  C19
CONECT      N7     2 C21  N3
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 N
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C9
CONECT      H23    1 C9
END   
HET    B7Z             51
HETNAM     B7Z 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-
HETNAM   2 B7Z 3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      B7Z    C19 H23 N7 O2

RESIDUE   B80     58
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C20  N26
CONECT      O30    1 S35
CONECT      C20    4 S35  H20 H20A H20B
CONECT      N26    3 S35  C10 HN26
CONECT      C10    3 N26  C4   C7
CONECT      C4     3 C10  C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C7     3 C10  C12  H7
CONECT      C12    3 C7   C9   S34
CONECT      C9     3 C3   C12  N23
CONECT      N23    2 C9   C15
CONECT      S34    4 C12  O28  O29  N24
CONECT      O28    1 S34
CONECT      O29    1 S34
CONECT      N24    3 S34  C15 HN24
CONECT      C15    3 N23  N24  C13
CONECT      C13    3 C15  C14  C16
CONECT      C14    3 C13  O32  C17
CONECT      O32    2 C14 HO32
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  C22  N25  H18
CONECT      C22    4 C18  C19  H22 H22A
CONECT      C19    4 C22  H19 H19A H19B
CONECT      C16    3 C13  O27  N25
CONECT      O27    1 C16
CONECT      N25    3 C18  C16  C21
CONECT      C21    4 N25  C8   H21 H21A
CONECT      C8     3 C21  C1   C2
CONECT      C1     3 C8   C5   H1
CONECT      C5     3 C1   C11  H5
CONECT      C2     3 C8   C6   H2
CONECT      C6     3 C2   C11  H6
CONECT      C11    3 C5   C6   F33
CONECT      F33    1 C11
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN26    1 N26
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT     HN24    1 N24
CONECT     HO32    1 O32
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
END   
HET    B80             58
HETNAM     B80 N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1
HETNAM   2 B80 ,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-ben
HETNAM   3 B80 zothiadiazin-7-yl}methanesulfonamide
FORMUL      B80    C22 H23 F1 N4 O6 S2

RESIDUE   B81     51
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 HO17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    B81             51
HETSYN     B81 5-Androstenediol
HETNAM     B81 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
FORMUL      B81    C19 H30 O2

RESIDUE   B82     46
CONECT      S1     4 O26  O25  N20  C2
CONECT      O26    1 S1
CONECT      O25    1 S1
CONECT      N20    3 S1   C23  C21
CONECT      C23    4 N20  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C21    4 N20  C22  H21  H18
CONECT      C22    4 C21  H22 H22A  H19
CONECT      C2     3 S1   C18  C3
CONECT      C18    3 C2   BR   C17
CONECT      BR     1 C18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C4   H16
CONECT      C4     3 C16  C5   C3
CONECT      C5     3 C4   O15  N6
CONECT      O15    1 C5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C14  C8
CONECT      C14    3 C7   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  C9
CONECT      C9     3 C8   O45  O10
CONECT      O45    1 C9
CONECT      O10    2 C9  HO10
CONECT      C3     3 C2   C4   H3
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HO10    1 O10
CONECT      H3     1 C3
CONECT      H18    1 C21
CONECT      H19    1 C22
END   
HET    B82             46
HETSYN     B82 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)ben
HETSYN   2 B82 zoic acid
HETNAM     B82 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)
HETNAM   2 B82 benzoic acid
FORMUL      B82    C18 H19 Br1 N2 O5 S1

RESIDUE   B83     61
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      N10    3 C2   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N26
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C17  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      N26    3 C16  C27  C31
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 N26  C30  H31 H31A
CONECT      C32    4 C30  H32 H32A H32B
CONECT      C33    4 C28  H33 H33A H33B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    B83             61
HETSYN     B83 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyben
HETSYN   2 B83 zoyl}amino)benzoic acid
HETNAM     B83 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyph
HETNAM   2 B83 enyl}carbonyl)amino]benzoic acid
FORMUL      B83    C27 H28 N2 O4

RESIDUE   B84     70
CONECT      S1     4 O2   O3   N4   C22
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   C5   C15
CONECT      C5     4 N4   C8   H5   H5A
CONECT      C8     4 C5   N11  H8   H8A
CONECT      N11    3 C8   C12  C18
CONECT      C12    4 N11  C15  H12 H12A
CONECT      C15    4 N4   C12  H15 H15A
CONECT      C18    4 N11  H18 H18A H18B
CONECT      C22    3 S1   C23  C30
CONECT      C23    3 C22  C25  H23
CONECT      C25    3 C23  C27  H25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C22  C28  H30
CONECT      C32    4 C27  C34  C51  H32
CONECT      C34    4 C32  C37  H34 H34A
CONECT      C37    4 C34  C39  C48  H37
CONECT      C39    4 C37  C42  H39 H39A
CONECT      C42    4 C39  C45  H42 H42A
CONECT      C45    4 C42  C48  H45 H45A
CONECT      C48    4 C37  C45  H48 H48A
CONECT      C51    3 C32  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C55 HN53
CONECT      C55    3 N53  S56  N65
CONECT      S56    2 C55  C57
CONECT      C57    3 S56  N58  C64
CONECT      N58    2 C57  C59
CONECT      C59    3 N58  C60  O66
CONECT      C60    3 C59  C62  H60
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C57  C62  N65
CONECT      N65    2 C55  C64
CONECT      O66    2 C59  C67
CONECT      C67    4 O66  H67 H67A H67B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN53    1 N53
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     H67B    1 C67
END   
HET    B84             70
HETNAM     B84 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyri
HETNAM   2 B84 din-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl
HETNAM   3 B84 }propanamide
FORMUL      B84    C26 H33 N5 O4 S2

RESIDUE   B85     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   P8   H7   H7A
CONECT      P8     4 C7   O9   O10  O11
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O11    2 P8  HO11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO10    1 O10
xxCONECT     HO11    1 O11
END   
HET    B85             20
HETNAM     B85 benzylphosphonic acid
FORMUL      B85    C7 H9 O3 P1

RESIDUE   B86     29
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   O9
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   F8
CONECT      N7     3 C1   HN7 HN7A
CONECT      F8     1 C6
CONECT      O9     1 C3
CONECT      C10    4 N4   O11  C14  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C15  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C10  C13  H14 H14A
CONECT      C15    4 C12  O16  H15 H15A
CONECT      O16    2 C15 HO16
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO16    1 O16
END   
HET    B86             29
HETNAM     B86 2'-deoxy-5-fluorocytidine
FORMUL      B86    C9 H12 F1 N3 O4

RESIDUE   B87     54
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C6
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C6     3 N3   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   N9   H8   H8A
CONECT      N9     3 C8   C10  C14
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 N9   C13  H14 H14A
CONECT      C15    3 N12  C16  N20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C15  C19
CONECT      C21    3 C17  S22  C25
CONECT      S22    2 C21  C23
CONECT      C23    3 S22  C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C21  C24  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    B87             54
HETNAM     B87 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-yle
HETNAM   2 B87 thyl)piperazin-1-yl]pyrimidine
FORMUL      B87    C22 H25 N5 O1 S1

RESIDUE   B88     29
CONECT      O4     1 P2
CONECT      P2     4 O4   O5   C9   C6
CONECT      O5     2 P2   HO5
CONECT      C9     4 P2   N1   C12  H9
CONECT      N1     3 C9   HN1 HN1A
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C6     4 P2   C7   H6   H6A
CONECT      C7     4 C6   C8   C13  H7
CONECT      C8     3 C7   O1   O6
CONECT      O1     2 C8   HO1
CONECT      O6     1 C8
CONECT      C13    4 C7   C14  H13 H13A
CONECT      C14    3 C13  O3   O2
CONECT      O3     2 C14  HO3
CONECT      O2     1 C14
xxCONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HO3    1 O3
END   
HET    B88             29
HETNAM     B88 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met
HETNAM   2 B88 hyl}butanedioic acid
FORMUL      B88    C7 H14 N1 O6 P1

RESIDUE   B89     47
CONECT      CAA    4 CAG  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      OAC    2 CAS HOAC
CONECT     CLAD    1 CAE
CONECT      CAE    3CLAD  CAF  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    4 CAA  CAT  HAG HAGA
CONECT      CAH    4 CAF  OAQ  HAH HAHA
CONECT      CAI    4 CAK  OAP  HAI HAIA
CONECT      CAJ    4 CAL  OAP  HAJ HAJA
CONECT      CAK    4 CAI  CAV  HAK HAKA
CONECT      CAL    4 CAJ  CAV  HAL HALA
CONECT      CAM    4 CAR  CAW  HAM HAMA
CONECT      CAN    4 CAS  CAW  HAN HANA
CONECT      NAO    2 OAQ  CAT
CONECT      OAP    2 CAI  CAJ
CONECT      OAQ    2 CAH  NAO
CONECT      CAR    3 OAB  CAM  CAU
CONECT      CAS    3 OAC  CAN  CAU
CONECT      CAT    3 CAG  NAO  CAU
CONECT      CAU    3 CAR  CAS  CAT
CONECT      CAV    4 CAK  CAL  CAW  HAV
CONECT      CAW    4 CAM  CAN  CAV  HAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
END   
HET    B89             47
HETSYN     B89 tepraloxydim
HETNAM     B89 (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propan
HETNAM   2 B89 imidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex
HETNAM   3 B89 -2-en-1-one
FORMUL      B89    C17 H24 Cl1 N1 O4

RESIDUE   B8B     37
CONECT      S      4 O1   N1   O3   N2
CONECT      O1     1 S
CONECT      N1     3 S    C2   H1
CONECT      C1     4 C2   C4   H2   H3
CONECT      C2     4 N1   C1   H4   H5
CONECT      O3     1 S
CONECT      N2     3 S    H6   H7
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N2
CONECT      H7     1 N2
END   
HET    B8B             37
HETNAM     B8B cobaltcarborane
FORMUL      B8B    C6 H7 B18 Co1 N2 O2 S1

RESIDUE   B8C     66
CONECT      OAZ    2 PAY  H1
CONECT      PAY    4 OAZ  OBA  OBB  OAX
CONECT      OBA    1 PAY
CONECT      OBB    2 PAY  H2
CONECT      OAX    2 PAY  CAW
CONECT      CAW    4 OAX  CAV  H3   H4
CONECT      CAV    4 CAW  OBC  CAU  H5
CONECT      OBC    2 CAV  H6
CONECT      CAU    4 CAV  OBD  CAT  H7
CONECT      OBD    2 CAU  H8
CONECT      CAT    4 CAU  OBE  CAS  H9
CONECT      OBE    2 CAT  H10
CONECT      CAS    4 CAT  NAI  H11  H12
CONECT      NAI    3 CAS  CAE  CAJ
CONECT      CAE    3 NAI  CAF  CAD
CONECT      CAF    3 CAE  CAG  H13
CONECT      CAG    3 CAF  CAH  CAB
CONECT      CAH    4 CAG  H14  H15  H16
CONECT      CAB    3 CAG  CAA  CAC
CONECT      CAA    4 CAB  H17  H18  H19
CONECT      CAC    3 CAB  CAD  H20
CONECT      CAD    3 CAE  CAC  NAR
CONECT      NAR    3 CAD  CAQ  H21
CONECT      CAQ    4 NAR  OBF  CAJ  CAO
CONECT      OBF    2 CAQ  CBH
CONECT      CBH    3 OBF  CBG  CBI
CONECT      CBG    3 CBH  OBL  OBK
CONECT      OBL    1 CBG
CONECT      OBK    2 CBG  H22
CONECT      CBI    3 CBH  CBJ  OBO
CONECT      CBJ    3 CBI  OBN  OBM
CONECT      OBN    2 CBJ  H23
CONECT      OBM    1 CBJ
CONECT      OBO    2 CBI  H24
CONECT      CAJ    3 NAI  CAQ  NAK
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  CAO  H25
CONECT      CAO    3 CAQ  NAN  OAP
CONECT      OAP    1 CAO
xxCONECT      H1     1 OAZ
xxCONECT      H2     1 OBB
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CAV
CONECT      H6     1 OBC
CONECT      H7     1 CAU
CONECT      H8     1 OBD
CONECT      H9     1 CAT
CONECT      H10    1 OBE
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAF
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAC
CONECT      H21    1 NAR
CONECT      H22    1 OBK
CONECT      H23    1 OBN
CONECT      H24    1 OBO
CONECT      H25    1 NAN
END   
HET    B8C             66
HETNAM     B8C (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylide
HETNAM   2 B8C ne)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phos
HETNAM   3 B8C phonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3
HETNAM   4 B8C -oxidanyl-but-2-enedioic acid
FORMUL      B8C    C21 H25 N4 O15 P1

RESIDUE   B8D     27
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CJ7
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      CJ7    4 O4   HJ7 HJ7A HJ7B
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HJ7    1 CJ7
CONECT     HJ7A    1 CJ7
CONECT     HJ7B    1 CJ7
END   
HET    B8D             27
HETSYN     B8D 4-O-methyl-alpha-D-glucose; 4-O-methyl-D-glucose; 4-O-m
HETSYN   2 B8D ethyl-glucose
HETNAM     B8D 4-O-methyl-alpha-D-glucopyranose
FORMUL      B8D    C7 H14 O6

RESIDUE   B8E     30
CONECT      CAC    4 OAD  H1   H2   H3
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 OAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    4 CAE  CAG  H4   H5
CONECT      CAG    3 CAF  NAJ  CAH
CONECT      NAJ    2 CAG  CAK
CONECT      CAH    3 CAG  CAB  SAI
CONECT      CAB    4 CAH  H6   H7   H8
CONECT      SAI    2 CAH  CAK
CONECT      CAK    3 NAJ  SAI  CAL
CONECT      CAL    3 CAK  CAM  CAO
CONECT      CAM    3 CAL  CAN  H9
CONECT      CAN    3 CAM  CAQ  H10
CONECT      CAQ    3 CAN  CAP  H11
CONECT      CAP    3 CAQ  CAO  H12
CONECT      CAO    3 CAL  CAP  H13
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAQ
CONECT      H12    1 CAP
CONECT      H13    1 CAO
END   
HET    B8E             30
HETNAM     B8E methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate
FORMUL      B8E    C13 H13 N1 O2 S1

RESIDUE   B8F     79
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    4 C8   C13  C18  C30
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   C1   C25
CONECT      C11    4 C7   C12  H5   H6
CONECT      C7     4 C6   C11  C8   H7
CONECT      C8     4 C14  C7   C9   C29
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C1   H10  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  C15
CONECT      C3     3 C4   C2   O1
CONECT      C1     4 C6   C10  C2   H13
CONECT      C15    4 C13  C16  C19  H14
CONECT      C16    4 C15  C17  C22  C28
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C14  C17  H17  H18
CONECT      C19    4 C15  C20  C26  H19
CONECT      C2     4 C3   C1   C23  C24
CONECT      C20    4 C19  C21  C27  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C16  C21  H23  H24
CONECT      C23    4 C2   H25  H26  H27
CONECT      C24    4 C2   H28  H29  H30
CONECT      C25    4 C6   H31  H32  H33
CONECT      C26    4 C19  H34  H35  H36
CONECT      C27    4 C20  H37  H38  H39
CONECT      C28    3 C16  O2   O3
CONECT      C29    4 C8   H40  H41  H42
CONECT      C30    4 C14  H43  H44  H45
CONECT      O1     1 C3
CONECT      O2     1 C28
CONECT      O3     2 C28  H46
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C30
CONECT      H44    1 C30
CONECT      H45    1 C30
CONECT      H46    1 O3
END   
HET    B8F             79
HETSYN     B8F Ursonic acid
HETNAM     B8F (5beta)-3-oxours-12-en-28-oic acid
FORMUL      B8F    C30 H46 O3

RESIDUE   B8H     37
CONECT      N1     3 C2   C6   CN1
CONECT      C2     3 N1   N3   O2
CONECT      C4     3 C5   N3   O4
CONECT      C1'    4 C2'  C5   O4'  H1
CONECT      C2'    4 C1'  C3'  O2'  H2
CONECT      C3'    4 C2'  C4'  O3'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5     3 C4   C1'  C6
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      C6     3 N1   C5   H7
CONECT      CN1    4 N1   H8   H9   H10
CONECT      N3     3 C2   C4   H11
CONECT      O2     1 C2
CONECT      O2'    2 C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    2 P    H14
CONECT      OP2    1 P
CONECT      P      4 O5'  OP1  OP2  O1
CONECT      O1     2 P    H15
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C6
CONECT      H8     1 CN1
CONECT      H9     1 CN1
CONECT      H10    1 CN1
CONECT      H11    1 N3
CONECT      H12    1 O2'
CONECT      H13    1 O3'
xxCONECT      H14    1 OP1
xxCONECT      H15    1 O1
END   
HET    B8H             37
HETNAM     B8H [(2~{R},3~{S},4~{R},5~{S})-5-[1-methyl-2,4-bis(oxidanyl
HETNAM   2 B8H idene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]meth
HETNAM   3 B8H yl dihydrogen phosphate
FORMUL      B8H    C10 H15 N2 O9 P1

RESIDUE   B8I     70
CONECT      C1     2 N26  C25
CONECT      C2     3 C5   N27  H1
CONECT      C3     3 C5   N30  H2
CONECT      C7     3 N29  C4   N35
CONECT      C8     3 N29  N28  N34
CONECT      C9     3 C10  C6   H3
CONECT      C10    3 C9   N31  H4
CONECT      C11    3 C4   N31  O36
CONECT      C12    3 N32  O37  O38
CONECT      C13    4 C15  C21  H5   H6
CONECT      C14    4 C16  C21  H7   H8
CONECT      C15    4 C13  C22  H9   H10
CONECT      C16    4 C14  C22  H11  H12
CONECT      C19    4 C17  N33  H13  H14
CONECT      C20    4 C18  N33  H15  H16
CONECT      C21    4 C13  C14  N33  H17
CONECT      C22    4 C15  C16  N35  H18
CONECT      C24    4 O38  H19  H20  H21
CONECT      N26    1 C1
CONECT      N29    2 C7   C8
CONECT      C4     3 C7   C11  C6
CONECT      C5     3 C2   C3   N34
CONECT      C6     3 C9   C4   N28
CONECT      C17    4 C19  N32  H22  H23
CONECT      C18    4 C20  N32  H24  H25
CONECT      C23    4 N30  H26  H27  H28
CONECT      C25    4 C1   N31  H29  H30
CONECT      N27    2 C2   N30
CONECT      N28    2 C8   C6
CONECT      N30    3 C3   C23  N27
CONECT      N31    3 C10  C11  C25
CONECT      N32    3 C12  C17  C18
CONECT      N33    3 C19  C20  C21
CONECT      N34    3 C8   C5   H32
CONECT      N35    3 C7   C22  H33
CONECT      O36    1 C11
CONECT      O37    1 C12
CONECT      O38    2 C12  C24
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H32    1 N34
CONECT      H33    1 N35
END   
HET    B8I             70
HETNAM     B8I methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)
HETNAM   2 B8I amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amin
HETNAM   3 B8I o]cyclohexyl]piperazine-1-carboxylate
FORMUL      B8I    C25 H32 N10 O3

RESIDUE   B8J     81
CONECT      C1     3 C2   C6   N13
CONECT      C14    3 N13  N15  O95
CONECT      C2     3 C1   C3   H1
CONECT      C20    4 C22  C26  N13  H2
CONECT      C22    4 C20  C23  H3   H4
CONECT      C23    4 C22  N24  H5   H6
CONECT      C25    4 C26  N24  H7   H8
CONECT      C26    4 C20  C25  H9   H10
CONECT      C3     3 C2   C4   H11
CONECT      C33    4 C35  N24  H12  H13
CONECT      C35    4 C33  C37  H14  H15
CONECT      C37    4 C35  N39  H16  H17
CONECT      C4     3 C3   C5   H18
CONECT      C42    3 C43  C74  N41
CONECT      C43    3 C42  C44  C53
CONECT      C44    3 C43  C50  N39
CONECT      C5     3 C4   C6   H19
CONECT      C50    4 C44  C51  H20  H21
CONECT      C51    4 C50  N52  H22  H23
CONECT      C53    4 C43  N52  H24  H25
CONECT      C59    3 C63  N52  O61
CONECT      C6     3 C1   C5   N15
CONECT      C63    3 C59  C68  N65
CONECT      C66    3 N65  N67  H26
CONECT      C68    3 C63  N67  H27
CONECT      C74    3 C42  C76  C80
CONECT      C76    3 C74  C77  H28
CONECT      C77    3 C76  C78  H29
CONECT      C78    3 C77  C79  C87
CONECT      C79    3 C78  C80  H30
CONECT      C80    3 C74  C79  H31
CONECT      C87    4 C78  F91  F93  F97
CONECT      C95    4 N15  H32  H33  H34
CONECT      F91    1 C87
CONECT      F93    1 C87
CONECT      F97    1 C87
CONECT      N13    3 C1   C14  C20
CONECT      N15    3 C14  C6   C95
CONECT      N24    3 C23  C25  C33
CONECT      N39    3 C37  C44  N41
CONECT      N41    2 C42  N39
CONECT      N52    3 C51  C53  C59
CONECT      N65    3 C63  C66  H36
CONECT      N67    2 C66  C68
CONECT      O61    1 C59
CONECT      O95    1 C14
CONECT      H1     1 C2
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C3
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C50
CONECT      H21    1 C50
CONECT      H22    1 C51
CONECT      H23    1 C51
CONECT      H24    1 C53
CONECT      H25    1 C53
CONECT      H26    1 C66
CONECT      H27    1 C68
CONECT      H28    1 C76
CONECT      H29    1 C77
CONECT      H30    1 C79
CONECT      H31    1 C80
CONECT      H32    1 C95
CONECT      H33    1 C95
CONECT      H34    1 C95
CONECT      H36    1 N65
END   
HET    B8J             81
HETNAM     B8J 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromet
HETNAM   2 B8J hyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridi
HETNAM   3 B8J n-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-b
HETNAM   4 B8J enzimidazol-2-one
FORMUL      B8J    C33 H35 F3 N8 O2

RESIDUE   B8K     45
CONECT      N2     3 C2   H1   H2
CONECT      C2     3 N2   N1   N3
CONECT      C8     4 N7   N9   H3   H18
CONECT      N1     3 C2   C6   H4
CONECT      C6     3 N1   C5   O6
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      C1'    4 C2'  N9   O4'  H5
CONECT      C2'    4 C1'  C3'  O2'  H6
CONECT      C3'    4 C2'  C4'  O3'  H7
CONECT      C4'    4 C3'  C5'  O4'  H8
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      N7     3 C8   C5   C71
CONECT      N9     3 C8   C4   C1'
CONECT      O2'    2 C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      OP1    1 P
CONECT      OP3    2 P    H14
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      C71    3 N7   C72  O71
CONECT      C72    4 C71  H15  H16  H17
CONECT      O71    1 C71
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C3'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 O2'
CONECT      H12    1 O3'
xxCONECT      H14    1 OP3
CONECT      H15    1 C72
CONECT      H16    1 C72
CONECT      H17    1 C72
CONECT      H18    1 C8
CONECT      OP2    2 P    H13
xxCONECT      H13    1 OP2
END   
HET    B8K             45
HETNAM     B8K 7-acetyl, guanosine-5'-monophosphate
FORMUL      B8K    C12 H18 N5 O9 P1

RESIDUE   B8L     77
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C66
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      O9     2 C9   C15
CONECT      C14    4 C8   N13 H141 H142
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O22  C23
CONECT      O22    1 C22
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C26  H24
CONECT      C26    3 C24  O26  C27
CONECT      O26    2 C26  C30
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  O29
CONECT      O29    2 C29  H29
CONECT      C66    4 C6   C71  C72  H66
CONECT      C71    4 C66  C81 H711 H712
CONECT      C72    4 C66 H721 H722 H723
CONECT      C81    4 C71 H811 H812 H813
CONECT      C30    4 O26 H301 H302 H303
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 O29
CONECT      H66    1 C66
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    B8L             77
HETSYN     B8L BALANOL ANALOG 8
HETNAM     B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2
HETNAM   2 B8L -HYDROXY-5-METHOXYBENZOYL)BENZOATE
FORMUL      B8L    C32 H36 N2 O7

RESIDUE   B8M     47
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   H
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H      1 O
END   
HET    B8M             47
HETNAM     B8M (8E,10Z)-HEXADECA-8,10-DIEN-1-OL
FORMUL      B8M    C16 H30 O1

RESIDUE   B8N     51
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  C5   H8
CONECT      C5     3 C1'  C6   C4
CONECT      C6     3 C5   N1   H9
CONECT      N1     3 C6   C2   CN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   C31
CONECT      C4     3 C5   N3   O4
CONECT      C34    3 C33  O36  O35
CONECT      CN1    4 N1   H10  H11  H12
CONECT      N34    3 C33  H13  H14
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OP1    1 P
CONECT      OP2    2 P    H17
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C31    4 N3   C32  H18  H19
CONECT      C32    4 C31  C33  H20  H21
CONECT      C33    4 C34  N34  C32  H22
CONECT      O36    2 C34  H23
CONECT      O35    1 C34
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C6
CONECT      H10    1 CN1
CONECT      H11    1 CN1
CONECT      H12    1 CN1
CONECT      H13    1 N34
CONECT      H14    1 N34
xxCONECT      H17    1 OP2
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 O36
CONECT      OP3    2 P    H15
xxCONECT      H15    1 OP3
END   
HET    B8N             51
HETNAM     B8N (2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bi
HETNAM   2 B8N s(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl
HETNAM   3 B8N -2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
FORMUL      B8N    C14 H22 N3 O11 P1

RESIDUE   B8O     54
CONECT      C7     4 C8   C4   C12  H1
CONECT      C8     4 C7   N9   H2   H3
CONECT      C6     3 C5   C1   O25
CONECT      C10    4 N9   C11  H4   H5
CONECT      N9     3 C8   C10  C14
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C7   C5   C3
CONECT      C1     3 C6   C2   O28
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C11    4 C10  C12  N13  H10
CONECT      C12    4 C7   C11  H11  H12
CONECT      C14    4 N9   H13  H14  H15
CONECT      C15    3 N13  N16  N20
CONECT      C17    3 C18  N16  O24
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C23  N20
CONECT      C22    3 C23  N21  H16
CONECT      C23    3 C19  C22  H17
CONECT      C26    4 C27  O25  H18  H19
CONECT      C27    4 C26  O28  H20  H21
CONECT      C29    4 N16  H22  H23  H24
CONECT      N13    3 C11  C15  H25
CONECT      N16    3 C15  C17  C29
CONECT      N20    2 C15  C19
CONECT      N21    3 C18  C22  H26
CONECT      O24    1 C17
CONECT      O25    2 C6   C26
CONECT      O28    2 C1   C27
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 N13
CONECT      H26    1 N21
END   
HET    B8O             54
HETNAM     B8O 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-meth
HETNAM   2 B8O ylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo
HETNAM   3 B8O [3,2-d]pyrimidin-4-one
FORMUL      B8O    C21 H25 N5 O3

RESIDUE   B8P     38
CONECT      C4     3 C5   C9   N
CONECT      C2     3 N1   C1   C3
CONECT      N1     2 C2   C9
CONECT      C6     3 C5   C7   H1
CONECT      C5     3 C4   C6   H2
CONECT      O2     1 C16
CONECT      C16    3 O2   O1   C
CONECT      O1     2 C16  H3
CONECT      C      4 C16  C1   H4   H5
CONECT      C1     4 C2   C    H6   H7
CONECT      C9     3 C4   N1   C8
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      N      2 C4   C3
CONECT      C3     3 C2   N    O
CONECT      O      2 C3   C10
CONECT      C10    4 O    C11  H10  H11
CONECT      C11    3 C10  N2   C12
CONECT      N2     2 C11  C15
CONECT      C15    3 N2   C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C11  C13  H15
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 O1
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C12
END   
HET    B8P             38
HETNAM     B8P 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic a
HETNAM   2 B8P cid
FORMUL      B8P    C17 H15 N3 O3

RESIDUE   B8Q     40
CONECT      N1     3 C2   C1'  C6
CONECT      C2     3 N1   N3   O2
CONECT      C5     3 C4   C6   H1
CONECT      C1'    4 N1   C2'  O4'  H2
CONECT      C2'    4 C1'  C3'  O2'  H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4     4 C5   N3   N4   H5
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      C6     3 N1   C5   H9
CONECT      C31    4 N3   H10  H11  H12
CONECT      N3     3 C2   C4   C31
CONECT      N4     3 C4   H13  H14
CONECT      O2     1 C2
CONECT      O2'    2 C2'  H16
CONECT      O3'    2 C3'  H17
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P    H19
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C5
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C6
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H16    1 O2'
CONECT      H17    1 O3'
xxCONECT      H19    1 OP2
CONECT      OP3    2 P    H15
xxCONECT      H15    1 OP3
END   
HET    B8Q             40
HETNAM     B8Q 3-methyl, cytidine-5'-monophosphate
FORMUL      B8Q    C10 H18 N3 O8 P1

RESIDUE   B8R     46
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      N4     3 C16  H27  H3
CONECT      C16    4 N4   C17  C20  H5
CONECT      C17    3 C16  O5   N5
CONECT      O5     1 C17
CONECT      N5     3 C17  C18  C19
CONECT      C18    4 N5   H6   H7   H8
CONECT      C19    4 N5   H9   H10  H11
CONECT      C20    4 C16  C21  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  C23  H16  H17
CONECT      C23    4 C22  CG   H18  H19
CONECT      CG     4 C23  CD   H20  H21
CONECT      CD     4 CG   CB   H22  H23
CONECT      CB     4 CD   CA   H24  H25
CONECT      CA     4 C    CB   N    H26
CONECT      N      3 CA   H2   H
CONECT      OXT    2 C    HXT
CONECT      H27    1 N4
CONECT      H3     1 N4
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      H22    1 CD
CONECT      H23    1 CD
CONECT      H24    1 CB
CONECT      H25    1 CB
CONECT      H26    1 CA
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HXT    1 OXT
END   
HET    B8R             46
HETNAM     B8R (2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecano
HETNAM   2 B8R ic acid
FORMUL      B8R    C13 H27 N3 O3

RESIDUE   B8S     79
CONECT      C94    4 N13  H1   H2   H3
CONECT      N13    3 C94  C14  C4
CONECT      C14    3 N13  O90  N15
CONECT      O90    1 C14
CONECT      N15    3 C14  C3   C20
CONECT      C3     3 N15  C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2  CL12  C6
CONECT     CL12    1 C1
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 N13  C3   C5
CONECT      C20    4 N15  C22  C26  H7
CONECT      C22    4 C20  C23  H8   H9
CONECT      C23    4 C22  N24  H10  H11
CONECT      N24    3 C23  C33  C25
CONECT      C33    4 N24  C35  H13  H14
CONECT      C35    4 C33  C37  H15  H16
CONECT      C37    4 C35  N39  H17  H18
CONECT      N39    3 C37  N45  C41
CONECT      N45    2 N39  C44
CONECT      C44    3 N45  C43  H19
CONECT      C43    3 C44  C42  H20
CONECT      C42    3 C43  C41  C52
CONECT      C41    3 N39  C42  O88
CONECT      O88    1 C41
CONECT      C52    3 C42  C54  C58
CONECT      C54    3 C52  C55  H21
CONECT      C55    3 C54  C56  H22
CONECT      C56    3 C55 CL16  C57
CONECT     CL16    1 C56
CONECT      C57    3 C56  C58  C65
CONECT      C58    3 C52  C57  H23
CONECT      C65    4 C57  N67  H24  H25
CONECT      N67    3 C65  C69  H26
CONECT      C69    3 N67  O86  C71
CONECT      O86    1 C69
CONECT      C71    3 C69  C77  C73
CONECT      C77    3 C71  C76  H27
CONECT      C76    3 C77  C75  H28
CONECT      C75    3 C76  F84  C74
CONECT      F84    1 C75
CONECT      C74    3 C75  C73  H29
CONECT      C73    3 C71  C74  H30
CONECT      C25    4 N24  C26  H31  H32
CONECT      C26    4 C20  C25  H33  H34
CONECT      H1     1 C94
CONECT      H2     1 C94
CONECT      H3     1 C94
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H13    1 C33
CONECT      H14    1 C33
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C44
CONECT      H20    1 C43
CONECT      H21    1 C54
CONECT      H22    1 C55
CONECT      H23    1 C58
CONECT      H24    1 C65
CONECT      H25    1 C65
CONECT      H26    1 N67
CONECT      H27    1 C77
CONECT      H28    1 C76
CONECT      H29    1 C74
CONECT      H30    1 C73
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
END   
HET    B8S             79
HETNAM     B8S N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-di
HETNAM   2 B8S hydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo
HETNAM   3 B8S -2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenza
HETNAM   4 B8S mide
FORMUL      B8S    C34 H33 Cl2 F1 N6 O3

RESIDUE   B8T     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 N1   C5   H2
CONECT      O2     1 C2
CONECT      C1'    4 N1   C2'  O4'  H3
CONECT      C2'    4 C1'  C3'  O2'  H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C41    4 N4   H7   H8   H9
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      N4     3 C4   C41  H12
CONECT      O2'    2 C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P    H15
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP3    2 P    H16
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C1'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C41
CONECT      H8     1 C41
CONECT      H9     1 C41
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 N4
CONECT      H13    1 O2'
CONECT      H14    1 O3'
xxCONECT      H15    1 OP2
xxCONECT      H16    1 OP3
END   
HET    B8T             38
HETNAM     B8T 4-methyl, cytidine-5'-monophosphate
FORMUL      B8T    C10 H16 N3 O8 P1

RESIDUE   B8V     92
CONECT      C1     3 C2   C40  C6
CONECT      C13    4 C4   F17  F19  F21
CONECT      C2     3 C1   C3   H1
CONECT      C23    4 C25  S23  H2   H3
CONECT      C25    4 C23  N29  H4   H5
CONECT      C29    4 C30  N29  H6   H7
CONECT      C3     3 C2   C4   S23
CONECT      C30    4 C29  C31  H8   H9
CONECT      C31    4 C30  C32  H10  H11
CONECT      C32    4 C31  C33  H12  H13
CONECT      C33    4 C32  N29  H14  H15
CONECT      C4     3 C13  C3   C5
CONECT      C40    3 C1   C42  N45
CONECT      C42    3 C40  C43  C54
CONECT      C43    3 C42  C51  N44
CONECT      C5     3 C4   C6   H16
CONECT      C51    4 C43  C52  H17  H18
CONECT      C52    4 C51  N53  H19  H20
CONECT      C54    4 C42  N53  H21  H22
CONECT      C6     3 C1   C5   H23
CONECT      C60    4 C62  N44  H24  H25
CONECT      C62    4 C60  C66  O64  H26
CONECT      C66    4 C62  N68  H27  H28
CONECT      C70    4 C71  N68  H29  H30
CONECT      C71    4 C70  C72  H31  H32
CONECT      C72    4 C71  C73  C81  H33
CONECT      C73    4 C72  C74  H34  H35
CONECT      C74    4 C73  N68  H36  H37
CONECT      C81    3 C72  C83  C87
CONECT      C83    3 C81  C84  O94
CONECT      C84    3 C83  C85  H38
CONECT      C85    3 C84  C86  H39
CONECT      C86    3 C85  C87  H40
CONECT      C87    3 C81  C86  H41
CONECT      C96    4 O94  H42  H43  H44
CONECT      F17    1 C13
CONECT      F19    1 C13
CONECT      F21    1 C13
CONECT      N29    3 C25  C29  C33
CONECT      N44    3 C43  C60  N45
CONECT      N45    2 C40  N44
CONECT      N53    3 C52  C54  H46
CONECT      N68    3 C66  C70  C74
CONECT      O64    2 C62  H49
CONECT      O94    2 C83  C96
CONECT      S23    2 C23  C3
CONECT      H1     1 C2
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C5
CONECT      H17    1 C51
CONECT      H18    1 C51
CONECT      H19    1 C52
CONECT      H20    1 C52
CONECT      H21    1 C54
CONECT      H22    1 C54
CONECT      H23    1 C6
CONECT      H24    1 C60
CONECT      H25    1 C60
CONECT      H26    1 C62
CONECT      H27    1 C66
CONECT      H28    1 C66
CONECT      H29    1 C70
CONECT      H30    1 C70
CONECT      H31    1 C71
CONECT      H32    1 C71
CONECT      H33    1 C72
CONECT      H34    1 C73
CONECT      H35    1 C73
CONECT      H36    1 C74
CONECT      H37    1 C74
CONECT      H38    1 C84
CONECT      H39    1 C85
CONECT      H40    1 C86
CONECT      H41    1 C87
CONECT      H42    1 C96
CONECT      H43    1 C96
CONECT      H44    1 C96
CONECT      H46    1 N53
CONECT      H49    1 O64
END   
HET    B8V             92
HETNAM     B8V (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-
HETNAM   2 B8V (piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phen
HETNAM   3 B8V yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}p
HETNAM   4 B8V ropan-2-ol
FORMUL      B8V    C35 H46 F3 N5 O2 S1

RESIDUE   B8W     41
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   C61
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   H1   H2
CONECT      N1     2 C2   C6
CONECT      C8     3 N7   N9   H3
CONECT      C1'    4 C2'  N9   O4'  H4
CONECT      C2'    4 C1'  C3'  O2'  H5
CONECT      C3'    4 C2'  C4'  O3'  H6
CONECT      C4'    4 C3'  C5'  O4'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      C61    4 O6   H10  H11  H12
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C8
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 C3'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C61
CONECT      H11    1 C61
CONECT      H12    1 C61
CONECT      H13    1 O2'
CONECT      H14    1 O3'
xxCONECT      H16    1 OP2
CONECT      OP3    2 P    H15
xxCONECT      H15    1 OP3
END   
HET    B8W             41
HETNAM     B8W 6-methyl, guanosine-5'-monophosphate
FORMUL      B8W    C11 H16 N5 O8 P1

RESIDUE   B8X     57
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C24  C23
CONECT      C6     3 C5   C10  C1
CONECT      C11    3 C10  C12  H2
CONECT      C10    3 C6   C11  C9
CONECT      C1     3 C6   C23  H3
CONECT      C8     3 C7   C9   H4
CONECT      C12    3 C11  C7   H5
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   C20  C7
CONECT      O2     1 S1
CONECT      C20    4 S1   C21  H6   H7
CONECT      C21    4 C20  O3   H8   H9
CONECT      O3     2 C21  H10
CONECT      C7     3 C8   C12  S1
CONECT      C9     3 C10  C8   H11
CONECT      C24    4 C3   C25  H12  H13
CONECT      C25    4 C24  C26  H14  H15
CONECT      C26    4 C25  H16  H17  H18
CONECT      C23    3 C3   C1   H19
CONECT      C13    4 C4   C30  C14  H20
CONECT      C30    4 C13  C14  H21  H22
CONECT      C14    4 C13  C30  C18  H23
CONECT      C18    3 C14  N1   C17
CONECT      N1     2 C18  C19
CONECT      C19    3 N1   C15  H24
CONECT      C15    3 C19  C16  H25
CONECT      C16    3 C15  C17  H26
CONECT      C17    3 C18  C16  H27
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 O3
CONECT      H11    1 C9
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C23
CONECT      H20    1 C13
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C14
CONECT      H24    1 C19
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C17
END   
HET    B8X             57
HETNAM     B8X 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcycloprop
HETNAM   2 B8X yl]phenyl]phenyl]sulfonylethanol
FORMUL      B8X    C25 H27 N1 O3 S1

RESIDUE   B8Y     79
CONECT      C26    4 C20  C27  H1   H2
CONECT      C29    4 C30  N28  H3   H4
CONECT      C30    4 C29  C20  H5   H6
CONECT      C1     3 C2   C6  CL24
CONECT      C14    3 N13  N15  O58
CONECT      C2     3 C1   C3   H7
CONECT      C20    4 C26  C30  N15  H8
CONECT      C22    4 N13  H9   H10  H11
CONECT      C27    4 C26  N28  H12  H13
CONECT      C3     3 C2   C4   N15
CONECT      C37    4 C39  N28  H14  H15
CONECT      C39    4 C37  C41  H16  H17
CONECT      C4     3 C3   C5   N13
CONECT      C41    4 C39  N43  H18  H19
CONECT      C45    3 C46  N43  O56
CONECT      C46    3 C45  C60  N47
CONECT      C48    3 C49  N47  H21
CONECT      C49    3 C48  N43  H22
CONECT      C5     3 C4   C6   H24
CONECT      C6     3 C1   C5   H25
CONECT      C60    3 C46  C62  C66
CONECT      C62    3 C60  C63  H26
CONECT      C63    3 C62  C64  H27
CONECT      C64    3 C63  C65 CL73
CONECT      C65    3 C64  C66  C75
CONECT      C66    3 C60  C65  H28
CONECT      C75    4 C65  N77  H29  H30
CONECT      C79    3 C83  N77  O81
CONECT      C83    3 C79  C85  C89
CONECT      C85    3 C83  C86  H31
CONECT      C86    3 C85  C87  H32
CONECT      C87    3 C86  C88  F96
CONECT      C88    3 C87  C89  H33
CONECT      C89    3 C83  C88  H34
CONECT      F96    1 C87
CONECT      N13    3 C14  C22  C4
CONECT      N15    3 C14  C20  C3
CONECT      N28    3 C29  C27  C37
CONECT      N43    3 C41  C45  C49
CONECT      N47    2 C46  C48
CONECT      N77    3 C75  C79  H36
CONECT      O56    1 C45
CONECT      O58    1 C14
CONECT      O81    1 C79
CONECT     CL24    1 C1
CONECT     CL73    1 C64
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C29
CONECT      H4     1 C29
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C2
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H21    1 C48
CONECT      H22    1 C49
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C62
CONECT      H27    1 C63
CONECT      H28    1 C66
CONECT      H29    1 C75
CONECT      H30    1 C75
CONECT      H31    1 C85
CONECT      H32    1 C86
CONECT      H33    1 C88
CONECT      H34    1 C89
CONECT      H36    1 N77
END   
HET    B8Y             79
HETNAM     B8Y N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-di
HETNAM   2 B8Y hydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo
HETNAM   3 B8Y -3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzami
HETNAM   4 B8Y de
FORMUL      B8Y    C34 H33 Cl2 F1 N6 O3

RESIDUE   B90     54
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 N1   C4   HN5
CONECT      C6     3 C3   C7   C14
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C21
CONECT      C20    3 N16  C19  N24
CONECT      C21    3 C19  N22  N25
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C20  C23
CONECT      N25    3 C21  C26 HN25
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  P36
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      P36    4 C29  C37  C41  O45
CONECT      C37    4 P36  H37 H37A H37B
CONECT      C41    4 P36  H41 H41A H41B
CONECT      O45    1 P36
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    B90             54
HETNAM     B90 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-
HETNAM   2 B90 indazol-4-yl)ethenyl]-9H-purin-6-amine
FORMUL      B90    C23 H22 N7 O1 P1

RESIDUE   B91     66
CONECT      C1     3 N1   N6   C29
CONECT      F1     1 C19
CONECT      N1     3 C1   C3   C26
CONECT      O1     1 C12
CONECT      C2     4 C24  C28  H2   H2A
CONECT      F2     1 C19
CONECT      N2     3 C12  C13  HN2
CONECT      C3     3 N1   C4   H3
CONECT      F3     1 C19
CONECT      N3     3 C15  C22  C23
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C23  C25
CONECT      C5     3 C4   C6   C10
CONECT      N5     2 C26  C29
CONECT      C6     3 C5   C7   C11
CONECT      N6     2 C1   C33
CONECT      C7     3 C6   C8   H7
CONECT      N7     2 C30  C33
CONECT      C8     3 C7   C9   H8
CONECT      N8     3 C24  C30  HN8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    3 O1   N2   C9
CONECT      C13    3 N2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 F1   F2   F3   C17
CONECT      C22    3 N3   C25  H22
CONECT      C23    3 N3   N4   H23
CONECT      C24    4 C2   N8   C28  H24
CONECT      C25    3 N4   C22  C27
CONECT      C26    3 N1   N5   H26
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C2   C24  H28 H28A
CONECT      C29    3 C1   N5   C30
CONECT      C30    3 N7   N8   C29
CONECT      C33    3 N6   N7   H33
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H33    1 C33
END   
HET    B91             66
HETNAM     B91 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4
HETNAM   2 B91 -methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorome
HETNAM   3 B91 thyl)phenyl]benzamide
FORMUL      B91    C29 H25 F3 N8 O1

RESIDUE   B92     78
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N21  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  N20  H19
CONECT      N20    3 C19  N21  C42
CONECT      N21    3 C12  N20  C22
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C42
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    4 C25  C27  N32  H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    3 C28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29 HO31
CONECT      N32    3 C26  C33 HN32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  H35 H35A
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      C42    3 N20  N24  O43
CONECT      O43    1 C42
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO8    1 O8
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO31    1 O31
CONECT     HN32    1 N32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    B92             78
HETNAM     B92 (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)
HETNAM   2 B92 amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-
HETNAM   3 B92 [1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-o
HETNAM   4 B92 xopentanoic acid
FORMUL      B92    C29 H35 N5 O9

RESIDUE   B93     78
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N24  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C22
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  C21  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      C22    4 C14  N23  H22 H22A
CONECT      N23    3 C22  N24  C42
CONECT      N24    3 C12  N23  C25
CONECT      C25    3 N24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  C42
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29  C31 HN30
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C41
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C40
CONECT      N37    3 C36  C38 HN37
CONECT      C38    3 N37  N39  H38
CONECT      N39    2 C38  C40
CONECT      C40    3 C36  N39  C41
CONECT      C41    3 C33  C40  H41
CONECT      C42    3 N23  N27  O43
CONECT      O43    1 C42
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN30    1 N30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT     HN37    1 N37
END   
HET    B93             78
HETNAM     B93 (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amin
HETNAM   2 B93 o]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahy
HETNAM   3 B93 dro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}am
HETNAM   4 B93 ino)-4-oxopentanoic acid
FORMUL      B93    C29 H35 N7 O7

RESIDUE   B94     71
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N30  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  N29  H15
CONECT      C16    4 C15  C18  H16 H16A
CONECT      N29    3 C15  N30  C40
CONECT      N30    3 C12  N29  C31
CONECT      C31    3 N30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  C40
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  O38  O39
CONECT      O38    1 C37
CONECT      O39    2 C37 HO39
CONECT      C40    3 N29  N33  O41
CONECT      O41    1 C40
CONECT      C18    4 C16  N5   H22  H23
CONECT      N5     3 C18  C19  H24
CONECT      C19    3 N5   C20  O9
CONECT      C20    4 C19  C21  H25  H26
CONECT      O9     1 C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C25  CL1
CONECT      C25    3 C24  C26  H29
CONECT      C26    3 C21  C25  H30
CONECT      CL1    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HO39    1 O39
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N5
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C26
END   
HET    B94             71
HETNAM     B94 (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorop
HETNAM   2 B94 henyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-
HETNAM   3 B94 1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)
HETNAM   4 B94 -4-oxopentanoic acid
FORMUL      B94    C26 H30 Cl1 N5 O9

RESIDUE   B95     39
CONECT      OAA    1 CAR
CONECT     BRAB    1 CAS
CONECT      CAC    3 CAD  CAG  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAC  CAS  HAG
CONECT      CAH    3 CAD  CAU  HAH
CONECT      CAI    3 CAE  CAV  HAI
CONECT      CAJ    3 CAF  CAW  HAJ
CONECT      CAK    4 CAL  NAO  HAK HAKA
CONECT      CAL    4 CAK  CAT  HAL HALA
CONECT      CAM    4 OAQ  CAR  HAM HAMA
CONECT      NAN    3 CAT  CAV HNAN
CONECT      NAO    3 CAK  CAR HNAO
CONECT      NAP    2 CAT  CAW
CONECT      OAQ    2 CAM  CAU
CONECT      CAR    3 OAA  CAM  NAO
CONECT      CAS    3BRAB  CAG  CAU
CONECT      CAT    3 CAL  NAN  NAP
CONECT      CAU    3 CAH  OAQ  CAS
CONECT      CAV    3 CAI  NAN  CAW
CONECT      CAW    3 CAJ  NAP  CAV
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAO    1 NAO
CONECT     HNAN    1 NAN
END   
HET    B95             39
HETNAM     B95 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)ace
HETNAM   2 B95 tamide
FORMUL      B95    C17 H16 Br1 N3 O2

RESIDUE   B96     76
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   C31
CONECT      C5     3 C4   C6   C34
CONECT      C6     3 C5   C7   O41
CONECT      C31    3 C4   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C14  N11
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N12  C16
CONECT      N12    2 C13  N11
CONECT      N11    3 C10  N12  C15
CONECT      C15    3 N11  C20  C24
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C16    4 C13  C17  C18  C19
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C15  C23  H24
CONECT      C25    4 C22 H251 H252 H253
CONECT      O41    2 C6   C42
CONECT      C42    4 O41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45  C49
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  C48
CONECT      C48    4 O47  C49 H481 H482
CONECT      C49    4 N44  C48 H491 H492
CONECT      H2     1 N2
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
END   
HET    B96             76
HETNAM     B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORP
HETNAM   2 B96 HOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
FORMUL      B96    C31 H37 N5 O3

RESIDUE   B97     45
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C20  C18  H19
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C10  C8   H9
CONECT      C14    3 C15  C13  H14
CONECT      C20    3 C19  C21  H20
CONECT      C24    3 C18  N23  H24
CONECT      C16    3 C15  C17  C11
CONECT      C17    3 C16  C5   C8
CONECT      C18    3 C19  C24  C13
CONECT      C11    3 C10  C16  N12
CONECT      C5     3 C17  C6   N4
CONECT      C8     3 C9   C17  S7
CONECT      C13    3 C14  C18  N12
CONECT      C6     3 C5   C25  S7
CONECT      C21    3 C20  C22  N23
CONECT      C25    3 C6   N27  O26
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C2     4 C3   C1   N27  H2
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N23    2 C24  C21
CONECT      N12    2 C11  C13
CONECT      N4     3 C5   C3   HN4
CONECT      N27    3 C25  C2  HN27
CONECT      O26    1 C25
CONECT      S7     2 C8   C6
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT     HN27    1 N27
END   
HET    B97             45
HETNAM     B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tet
HETNAM   2 B97 rahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinol
HETNAM   3 B97 in-8-one
FORMUL      B97    C21 H18 N4 O1 S1

RESIDUE   B98     34
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C19    3 C18  C3   H19
CONECT      C18    3 C19  C17  C6
CONECT      C17    3 C18  C8   N16
CONECT      C3     3 C4   C19  O2
CONECT      C6     3 C5   C18  S7
CONECT      C8     3 C17  C9   S7
CONECT      C9     3 C8   N11  O10
CONECT      C15    4 C12  N16  H15 H15A
CONECT      C12    4 C15  C13  N11  H12
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N16    3 C17  C15 HN16
CONECT      N11    3 C9   C12 HN11
CONECT      N14    3 C13 HN14 HN1A
CONECT      O10    1 C9
CONECT      O2     2 C3   C1
CONECT      S7     2 C6   C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN16    1 N16
CONECT     HN11    1 N11
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
END   
HET    B98             34
HETNAM     B98 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1
HETNAM   2 B98 ]benzothieno[3,2-e][1,4]diazepin-5-one
FORMUL      B98    C13 H15 N3 O2 S1

RESIDUE   B99     60
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N1   C8
CONECT      N1     3 C2   N2   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C3   C7
CONECT      C9     3 C6   C10  C24
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O1   C23
CONECT      O1     2 C11  C12
CONECT      C12    4 O1   C13  H12 H12A
CONECT      C13    4 C12  N3   C14  H13
CONECT      N3     3 C13  HN3 HN3A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  N4   H16
CONECT      N4     3 C16  C17  HN4
CONECT      C17    3 N4   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C17  C21
CONECT      C23    3 C11  N5   H23
CONECT      N5     2 C23  C24
CONECT      C24    3 C9   N5   C25
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O2   H27
CONECT      O2     2 C27  C28
CONECT      C28    3 C25  O2   H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN1    1 N1
CONECT      HN4    1 N4
END   
HET    B99             60
HETNAM     B99 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyrid
HETNAM   2 B99 in-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine
FORMUL      B99    C28 H25 N5 O2

RESIDUE   B9A    116
CONECT      C1A    3 C2A  CDA  H1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  CEA  C28
CONECT      C5A    3 C6A  CBA  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  CCA  H8A
CONECT      C9A    3 N9A  CCA  CDA
CONECT      N9A    3 C9A  C15  H9A
CONECT      NAA    2 CBA  CEA
CONECT      CBA    3 C5A  NAA  CCA
CONECT      CCA    3 C8A  C9A  CBA
CONECT      CDA    3 C1A  C9A  CEA
CONECT      CEA    3 C4A  NAA  CDA
CONECT      C15    4 N9A  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N9B H261 H262
CONECT      C28    4 C4A  S29 H281 H282
CONECT      S29    2 C28  C30
CONECT      C30    4 S29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  H32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  O38  N39 HC37
CONECT      O38    2 C37 HO38
CONECT      N39    3 C37  C40  H39
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    4 C40  S42 H411 H412
CONECT      S42    2 C41  C43
CONECT      C43    4 S42  C5B H431 H432
CONECT      C1B    3 C2B  CDB  H1B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  CEB  H4B
CONECT      C5B    3 C43  C6B  CBB
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  CCB  H8B
CONECT      C9B    3 CCB  CDB  N9B
CONECT      NAB    2 CBB  CEB
CONECT      CBB    3 C5B  NAB  CCB
CONECT      CCB    3 C8B  C9B  CBB
CONECT      CDB    3 C1B  C9B  CEB
CONECT      CEB    3 C4B  NAB  CDB
CONECT      N9B    3 C26  C9B  H9B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 N9A
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HC37    1 C37
CONECT     HO38    1 O38
CONECT      H39    1 N39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H9B    1 N9B
END   
HET    B9A            116
HETNAM     B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE
FORMUL      B9A    C46 H58 N8 O2 S2

RESIDUE   B9B     47
CONECT      C2     3 N1   N2   N3
CONECT      C5     3 C6   C4   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      C1'    4 C2'  N9   O4'  H2
CONECT      C2'    4 C1'  C3'  O2'  H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   H8   H9
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C8   C1'  C4
CONECT      O2'    2 C2'  H10
CONECT      O3'    2 C3'  H11
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     2 C6   C61
CONECT      OP1    1 P
CONECT      OP2    2 P    H13
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C61    4 O6   C62  H14  H15
CONECT      C62    4 C61  C63  H16  H17
CONECT      C63    4 C62  H18  H19  H20
CONECT      H1     1 C8
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H10    1 O2'
CONECT      H11    1 O3'
xxCONECT      H13    1 OP2
CONECT      H14    1 C61
CONECT      H15    1 C61
CONECT      H16    1 C62
CONECT      H17    1 C62
CONECT      H18    1 C63
CONECT      H19    1 C63
CONECT      H20    1 C63
CONECT      OP3    2 P    H12
xxCONECT      H12    1 OP3
END   
HET    B9B             47
HETNAM     B9B 6-propyl, guanosine-5'-monophosphate
FORMUL      B9B    C13 H20 N5 O8 P1

RESIDUE   B9C     61
CONECT      CAA    4 CAB  NAF  H1   H2
CONECT      CAB    4 CAA  NAC  H3   H4
CONECT      NAC    3 CAB  CAD  H5
CONECT      CAD    4 NAC  CAE  H7   H8
CONECT      CAE    4 CAD  NAF  H9   H10
CONECT      NAF    3 CAA  CAE  CAI
CONECT      CAI    3 NAF  CAH  NAJ
CONECT      CAH    3 CAI  CAG  H11
CONECT      CAG    3 CAH  CAV  H12
CONECT      NAJ    2 CAI  CAK
CONECT      CAK    3 NAJ  CAV  H13
CONECT      CAV    3 CAG  CAK  CAZ
CONECT      CAZ    3 CAV  CBE  NBA
CONECT      CBE    3 CAZ  CBD  CBF
CONECT      CBD    3 CBE  CBC  H14
CONECT      NBA    2 CAZ  NBB
CONECT      NBB    3 NBA  CBF  H6
CONECT      CBF    3 CBE  NBB  CBG
CONECT      CBG    3 CBF  CBH  H16
CONECT      CBH    3 CBG  CBC  H17
CONECT      CBC    3 CBD  CBH  NAY
CONECT      NAY    3 CBC  CAX  H18
CONECT      CAX    4 NAY  CAW  H19  H20
CONECT      CAW    3 CAX  CAU  CAQ
CONECT      CAU    3 CAW  CAT  H21
CONECT      CAT    3 CAU  CAS  H22
CONECT      CAS    3 CAT  CAR  H23
CONECT      CAR    3 CAS  CAQ  H24
CONECT      CAQ    3 CAW  CAR  NAP
CONECT      NAP    3 CAQ  SAO  H25
CONECT      SAO    4 NAP  OAL  OAM  CAN
CONECT      OAL    1 SAO
CONECT      OAM    1 SAO
CONECT      CAN    4 SAO  H26  H27  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 NAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAH
CONECT      H12    1 CAG
CONECT      H13    1 CAK
CONECT      H14    1 CBD
CONECT      H16    1 CBG
CONECT      H17    1 CBH
CONECT      H18    1 NAY
CONECT      H19    1 CAX
CONECT      H20    1 CAX
CONECT      H21    1 CAU
CONECT      H22    1 CAT
CONECT      H23    1 CAS
CONECT      H24    1 CAR
CONECT      H25    1 NAP
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H6     1 NBB
END   
HET    B9C             61
HETNAM     B9C N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5
HETNAM   2 B9C -yl}amino)methyl]phenyl}methanesulfonamide
FORMUL      B9C    C24 H27 N7 O2 S1

RESIDUE   B9D     24
CONECT      O1     2 C5   HO1
CONECT      O5     2 C5   C1
CONECT      C5     4 O1   O5   C4   H5
CONECT      F1     1 C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   F1   C2   C6
CONECT      C6     4 C1   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    B9D             24
HETSYN     B9D (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3
HETSYN   2 B9D ,4,5-tetrol; 5-fluoro-alpha-L-idose; 5-fluoro-L-idose;

HETSYN   3 B9D 5-fluoro-idose
HETNAM     B9D 5-fluoro-alpha-L-idopyranose
FORMUL      B9D    C6 H11 F1 O6

RESIDUE   B9F     52
CONECT      O12    2 C11  H1
CONECT      C11    4 O12  C17  C10  H2
CONECT      C17    4 C11  C16  C18  FE1
CONECT      C16    4 C17  C15  FE1  H3
CONECT      C15    4 C16  C14  FE1  H4
CONECT      C14    4 C15  C18  FE1  H5
CONECT      C18    4 C17  C14  FE1  H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     4 C10  C8   H9   H10
CONECT      C8     4 C9   C7   H11  H12
CONECT      C7     4 C8   C2   H13  H14
CONECT      C2     4 C7   C4   S1   H15
CONECT      C4     4 C2   N2   C5   H16
CONECT      N2     3 C4   C3   H17
CONECT      C3     3 N2   O3   N1
CONECT      O3     1 C3
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H18  H19
CONECT      C5     4 C4   C6   N1   H20
CONECT      N1     3 C3   C5   H21
CONECT      C19    4 C20  C23  FE1  H22
CONECT      C20    4 C19  C21  FE1  H23
CONECT      C21    4 C20  C22  FE1  H24
CONECT      C22    4 C21  C23  FE1  H25
CONECT      C23    4 C19  C22  FE1  H26
CONECT      H1     1 O12
CONECT      H2     1 C11
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C18
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C2
CONECT      H16    1 C4
CONECT      H17    1 N2
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 N1
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
END   
HET    B9F             52
HETNAM     B9F [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1
HETNAM   2 B9F -hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-y
HETNAM   3 B9F l)pentyl]cyclopentadienyl}iron
FORMUL      B9F    C20 H26 Fe1 N2 O2 S1

RESIDUE   B9H     49
CONECT      C2     3 N1   N3   O2
CONECT      C4     4 C5   N3   N4   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   H3
CONECT      C32    4 C31  C33  H4   H5
CONECT      C1'    4 C2'  N1   O4'  H6
CONECT      C2'    4 C1'  C3'  O2'  H7
CONECT      C3'    4 C2'  C4'  O3'  H8
CONECT      C31    4 C32  N3   H9   H10
CONECT      C33    4 C32  H11  H12  H13
CONECT      C4'    4 C3'  C5'  O4'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   C31
CONECT      N4     3 C4   H17  H18
CONECT      O2     1 C2
CONECT      O2'    2 C2'  C21
CONECT      O3'    2 C3'  H20
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P    H22
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C21    4 O2'  H23  H24  H25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 N4
CONECT      H18    1 N4
CONECT      H20    1 O3'
xxCONECT      H22    1 OP2
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      OP3    2 P    H19
xxCONECT      H19    1 OP3
END   
HET    B9H             49
HETNAM     B9H 2'-methyl, 3-propyl, cytidine-5'-monophosphate
FORMUL      B9H    C13 H24 N3 O8 P1

RESIDUE   B9I     57
CONECT      C2     4 C6   O2   C27  C3
CONECT      C4     3 C17  C3   O3
CONECT      C5     3 C6   C16  O3
CONECT      C6     3 C2   C5   C7
CONECT      O6     1 C15
CONECT      C8     3 C7   C9   H1
CONECT      O8     2 C13  H2
CONECT      O2     2 C2   C1
CONECT      O4     2 C10  C9
CONECT      C7     3 C6   C8   H3
CONECT      C1     3 O2   C28  O1
CONECT      C10    4 O4   C11  O7   H4
CONECT      C11    4 C10  C12  O10  H5
CONECT      C12    4 C11  C13  O9   H6
CONECT      C13    4 O8   C12  C14  H7
CONECT      C14    4 C13  C15  O7   H8
CONECT      C15    3 O6   C14  O5
CONECT      C16    3 C5   C9   H9
CONECT      C17    3 C4   C18  H10
CONECT      C18    3 C17  C25  O11
CONECT      C25    3 C18  C26  H11
CONECT      C26    3 C25  C3   H12
CONECT      C27    3 C2   C28  C32
CONECT      C28    3 C1   C27  C29
CONECT      C29    3 C28  C30  H13
CONECT      C3     3 C2   C4   C26
CONECT      C30    3 C29  C31  H14
CONECT      C31    3 C30  C32  H15
CONECT      C32    3 C27  C31  H16
CONECT      C9     3 C8   O4   C16
CONECT      O1     1 C1
CONECT      O10    2 C11  H17
CONECT      O11    2 C18  H18
CONECT      O3     2 C4   C5
CONECT      O5     2 C15  H19
CONECT      O7     2 C10  C14
CONECT      O9     2 C12  H20
CONECT      H1     1 C8
CONECT      H2     1 O8
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 O10
CONECT      H18    1 O11
CONECT      H19    1 O5
CONECT      H20    1 O9
END   
HET    B9I             57
HETNAM     B9I (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-
HETNAM   2 B9I [(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran
HETNAM   3 B9I -1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
FORMUL      B9I    C26 H20 O11

RESIDUE   B9K     50
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C16  H3
CONECT      C24    4 C23  O25  H4   H5
CONECT      C26    4 O25  C27  H6   H7
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C01  N03  H9
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N15
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  C11
CONECT      N08    3 C07  C09  H11
CONECT      C09    3 N08  N10  S13
CONECT      N10    2 C09  C11
CONECT      C11    3 C07  N10  C12
CONECT      C12    4 C11  H13  H14  H15
CONECT      S13    2 C09  C14
CONECT      C14    4 S13  H16  H17  H18
CONECT      N15    3 C04  C16  H19
CONECT      C16    3 C17  C21  N15
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C20  C18  N22
CONECT      N22    3 C19  C23  C27
CONECT      C23    4 C24  N22  H21  H22
CONECT      O25    2 C24  C26
CONECT      C27    4 C26  N22  H23  H24
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C05
CONECT      H11    1 N08
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 N15
CONECT      H20    1 C18
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C27
CONECT      H24    1 C27
END   
HET    B9K             50
HETNAM     B9K 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-
HETNAM   2 B9K (4-morpholin-4-ylphenyl)pyridin-2-amine
FORMUL      B9K    C20 H23 N5 O1 S1

RESIDUE   B9L     51
CONECT      N      3 CA   CAI  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAX
CONECT      O      1 C
CONECT      CB     4 CA   CG   H4   H5
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H6
CONECT      CD2    3 CG   CE2  H7
CONECT      CE1    3 CD1  CZ   H8
CONECT      CE2    3 CD2  CZ   H9
CONECT      CZ     3 CE1  CE2  H10
CONECT      CAB    3 CAC  CAG  H11
CONECT      CAC    3 CAB  CAD  H12
CONECT      CAD    3 CAC  CAE  H13
CONECT      CAE    3 CAD  CAF  NAJ
CONECT      CAF    3 CAE  CAG  CAL
CONECT      CAG    3 CAB  CAF  H14
CONECT      CAI    4 N    H15  H16  H17
CONECT      CAK    3 CAL  NAJ  H18
CONECT      CAL    3 CAF  CAK  CAM
CONECT      CAM    4 CAL  CAN  H19  H20
CONECT      CAN    4 CAM  CAO  NAX  H21
CONECT      CAO    4 CAN  OAP  H22  H23
CONECT      NAJ    3 CAE  CAK  H24
CONECT      NAX    3 C    CAN  H25
CONECT      OAP    2 CAO  H26
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CD1
CONECT      H7     1 CD2
CONECT      H8     1 CE1
CONECT      H9     1 CE2
CONECT      H10    1 CZ
CONECT      H11    1 CAB
CONECT      H12    1 CAC
CONECT      H13    1 CAD
CONECT      H14    1 CAG
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAK
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 NAJ
CONECT      H25    1 NAX
CONECT      H26    1 OAP
END   
HET    B9L             51
HETNAM     B9L N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-
HETNAM   2 B9L methyl-L-phenylalaninamide
FORMUL      B9L    C21 H25 N3 O2

RESIDUE   B9M     45
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    2 C14  C12
CONECT      C12    2 C13  C11
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   H
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H      1 O
END   
HET    B9M             45
HETNAM     B9M (10E)-hexadec-10-en-12-yn-1-ol
FORMUL      B9M    C16 H28 O1

RESIDUE   B9N     54
CONECT      O32    1 S13
CONECT      S13    4 O32  O31  C14  C3
CONECT      O31    1 S13
CONECT      C14    3 S13  C19  C15
CONECT      C19    3 C14  C20  C18
CONECT      C20    4 C19  C25  C21  H1
CONECT      C25    3 C20  O27  O26
CONECT      O27    2 C25  H2
CONECT      O26    1 C25
CONECT      C21    4 C20  C22  H3   H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C23    3 C22  O30  O29
CONECT      O30    1 C23
CONECT      O29    2 C23  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C16  H9
CONECT      C16    3 C17  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C3     3 S13  C2   C4
CONECT      C2     3 C3   C1   H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H15
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H16
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 C11  O28  C9
CONECT      O28    2 C10  C29
CONECT      C29    4 O28  H18  H19  H20
CONECT      C9     3 C10  C8   H21
CONECT      C8     3 C7   C9   H22
CONECT      H1     1 C20
CONECT      H2     1 O27
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 O29
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C15
CONECT      H12    1 C2
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C1
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C9
CONECT      H22    1 C8
END   
HET    B9N             54
HETNAM     B9N (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]
HETNAM   2 B9N pentanedioic acid
FORMUL      B9N    C24 H22 O7 S1

RESIDUE   B9O     46
CONECT      N      3 CA   CAV  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  H4
CONECT      CG1    4 CB   H5   H6   H7
CONECT      CG2    4 CB   H8   H9   H10
CONECT      CAA    3 CAB  CAF  H11
CONECT      CAB    3 CAA  CAC  H12
CONECT      CAC    3 CAB  CAD  H13
CONECT      CAD    3 CAC  CAE  H15
CONECT      CAE    3 CAD  CAF  SAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAH    3 CAI  SAG  H16
CONECT      CAI    3 CAF  CAH  CAJ
CONECT      CAJ    4 CAI  CAK  H18  H19
CONECT      CAK    4 CAJ  CAL  NAM  H20
CONECT      CAL    4 CAK  OAU  H21  H22
CONECT      CAV    4 N    H23  H24  H25
CONECT      NAM    3 C    CAK  H26
CONECT      OAU    2 CAL  H27
CONECT      SAG    2 CAE  CAH
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CG1
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG2
CONECT      H9     1 CG2
CONECT      H10    1 CG2
CONECT      H11    1 CAA
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H15    1 CAD
CONECT      H16    1 CAH
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 NAM
CONECT      H27    1 OAU
END   
HET    B9O             46
HETNAM     B9O N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-
HETNAM   2 B9O N~2~-methyl-L-valinamide
FORMUL      B9O    C17 H24 N2 O2 S1

RESIDUE   B9P     55
CONECT      O11    1 C11
CONECT      C11    3 O11  C10  C1
CONECT      C10    4 C11  C9   H1   H2
CONECT      C9     4 C10  C8   H3   H4
CONECT      C8     4 C9   C7   H5   H6
CONECT      C7     4 C8   C2   H7   H8
CONECT      C2     4 C7   S1   C4   H9
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H10  H11
CONECT      C5     4 C6   N1   C4   H12
CONECT      N1     3 C5   C3   H13
CONECT      C4     4 C2   C5   N2   H14
CONECT      N2     3 C4   C3   H15
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C1     3 C11  C16  C12
CONECT      C16    3 C1   C15  H16
CONECT      C15    3 C16  C14  H17
CONECT      C14    3 C15  C30  C13
CONECT      C30    3 C14  C31  H18
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C31  C19  C33
CONECT      C19    3 C32  C18  H20
CONECT      C18    3 C19  C17  H21
CONECT      C17    3 C18  C34  H22
CONECT      C34    3 C17  C33  C35
CONECT      C33    3 C32  C34  C13
CONECT      C13    3 C14  C33  C12
CONECT      C35    3 C34  C36  H23
CONECT      C36    3 C35  C12  H24
CONECT      C12    3 C1   C13  C36
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C2
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 N1
CONECT      H14    1 C4
CONECT      H15    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C35
CONECT      H24    1 C36
END   
HET    B9P             55
HETNAM     B9P 1-biotinylpyrene
FORMUL      B9P    C26 H24 N2 O2 S1

RESIDUE   B9Q     59
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C4   N31  H4
CONECT      C7     3 C8   C6   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   N10  O12
CONECT      C11    3 C6   N10  H7
CONECT      C13    4 O12  H8   H9   H10
CONECT      C15    3 C16  C20  O14
CONECT      C16    3 C15  C17  H11
CONECT      C19    3 C20  C21  C18
CONECT      C20    3 C15  C19  H12
CONECT      C21    3 C19  N22  H13
CONECT      N23    3 C24  C18  N22
CONECT      C24    3 N23  C25  C29
CONECT      C27    3 C26  C28  F30
CONECT      C32    3 C34  N31  O33
CONECT      C34    4 C32  C35  C36  H14
CONECT      C35    4 C34  C36  H15  H16
CONECT      C4     4 C2   C6   O14  H17
CONECT      C6     3 C7   C11  C4
CONECT      N10    2 C9   C11
CONECT      O12    2 C9   C13
CONECT      O14    2 C15  C4
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C19  N23  C17
CONECT      N22    2 C21  N23
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C27  C25  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C24  C28  H22
CONECT      F30    1 C27
CONECT      N31    3 C2   C32  H23
CONECT      O33    1 C32
CONECT      C36    4 C34  C35  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C34
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C4
CONECT      H18    1 C17
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 N31
CONECT      H24    1 C36
CONECT      H25    1 C36
END   
HET    B9Q             59
HETNAM     B9Q ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]o
HETNAM   2 B9Q xy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecar
HETNAM   3 B9Q boxamide
FORMUL      B9Q    C26 H25 F1 N4 O3

RESIDUE   B9R     47
CONECT      N      3 CA   CAU  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  H4
CONECT      CG1    4 CB   H5   H6   H7
CONECT      CG2    4 CB   H8   H9   H10
CONECT      CAA    3 CAB  CAF  H11
CONECT      CAB    3 CAA  CAC  H12
CONECT      CAC    3 CAB  CAD  H13
CONECT      CAD    3 CAC  CAE  NAG
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAF    3 CAA  CAE  H14
CONECT      CAH    3 CAI  NAG  H15
CONECT      CAI    3 CAE  CAH  CAJ
CONECT      CAJ    4 CAI  CAK  H16  H17
CONECT      CAK    4 CAJ  CAL  NAM  H18
CONECT      CAL    4 CAK  OAV  H19  H20
CONECT      CAU    4 N    H21  H22  H23
CONECT      NAG    3 CAD  CAH  H24
CONECT      NAM    3 C    CAK  H25
CONECT      OAV    2 CAL  H26
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CG1
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG2
CONECT      H9     1 CG2
CONECT      H10    1 CG2
CONECT      H11    1 CAA
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAF
CONECT      H15    1 CAH
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAU
CONECT      H24    1 NAG
CONECT      H25    1 NAM
CONECT      H26    1 OAV
END   
HET    B9R             47
HETNAM     B9R N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-me
HETNAM   2 B9R thyl-L-valinamide
FORMUL      B9R    C17 H25 N3 O2

RESIDUE   B9S     86
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F13
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C1   C5   H4
CONECT      C15    4 C5   N17  H5   H6
CONECT      C21    3 C23  C27  C19
CONECT      C23    3 C21  C24  H7
CONECT      C24    3 C23  C25  C42
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C21  C26  C34
CONECT      C34    4 C27  F36  F38  F40
CONECT      C19    4 C21  N17  H10  H11
CONECT      C42    3 C24  C44  N47
CONECT      C44    3 C42  C45  C56
CONECT      C45    3 C44  C53  N46
CONECT      C53    4 C45  C54  H12  H13
CONECT      C54    4 C53  N55  H14  H15
CONECT      C56    4 C44  N55  H16  H17
CONECT      C66    4 S62  H18  H19  H20
CONECT      C69    4 C71  N46  H21  H22
CONECT      C71    4 C69  C74  O74  H23
CONECT      C74    4 C71  N78  H24  H25
CONECT      C78    4 C79  N78  H26  H27
CONECT      C79    4 C78  C80  H28  H29
CONECT      C80    4 C79  C81  C89  C91
CONECT      C81    4 C80  C82  H30  H31
CONECT      C82    4 C81  N78  H32  H33
CONECT      C89    4 C80  H34  H35  H36
CONECT      C91    4 C80  H37  H38  H39
CONECT      F13    1 C2
CONECT      F36    1 C34
CONECT      F38    1 C34
CONECT      F40    1 C34
CONECT      N17    3 C15  C19  H40
CONECT      N46    3 C45  C69  N47
CONECT      N47    2 C42  N46
CONECT      N55    3 C54  C56  S62
CONECT      N78    3 C74  C78  C82
CONECT      O64    1 S62
CONECT      O68    1 S62
CONECT      O74    2 C71  H43
CONECT      S62    4 C66  N55  O64  O68
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C23
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C53
CONECT      H13    1 C53
CONECT      H14    1 C54
CONECT      H15    1 C54
CONECT      H16    1 C56
CONECT      H17    1 C56
CONECT      H18    1 C66
CONECT      H19    1 C66
CONECT      H20    1 C66
CONECT      H21    1 C69
CONECT      H22    1 C69
CONECT      H23    1 C71
CONECT      H24    1 C74
CONECT      H25    1 C74
CONECT      H26    1 C78
CONECT      H27    1 C78
CONECT      H28    1 C79
CONECT      H29    1 C79
CONECT      H30    1 C81
CONECT      H31    1 C81
CONECT      H32    1 C82
CONECT      H33    1 C82
CONECT      H34    1 C89
CONECT      H35    1 C89
CONECT      H36    1 C89
CONECT      H37    1 C91
CONECT      H38    1 C91
CONECT      H39    1 C91
CONECT      H40    1 N17
CONECT      H43    1 O74
END   
HET    B9S             86
HETNAM     B9S (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluor
HETNAM   2 B9S ophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]
HETNAM   3 B9S -5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-
HETNAM   4 B9S c]pyridin-1-yl}propan-2-ol
FORMUL      B9S    C32 H41 F4 N5 O3 S1

RESIDUE   B9T     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N25  C4   H4
CONECT      C7     3 C6   N8   H5
CONECT      C9     3 C12  N8   N10
CONECT      C11    3 C6   N10  H6
CONECT      C12    4 C9   C13  C14  H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C12  C13  H10  H11
CONECT      C16    3 C21  O15  C17
CONECT      C19    3 C20  C18  C23
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  BR2
CONECT      N25    3 C2   C26  H13
CONECT      C4     4 C2   C6   O15  H14
CONECT      C6     3 C7   C11  C4
CONECT      N8     2 C7   C9
CONECT      N10    2 C9   C11
CONECT      O15    2 C16  C4
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C19  C17  H16
CONECT      BR2    1 C21
CONECT      C23    2 C19  N24
CONECT      N24    1 C23
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  F30  F31
CONECT      C29    4 C28  H17  H18  H19
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C20
CONECT      H13    1 N25
CONECT      H14    1 C4
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C29
END   
HET    B9T             48
HETNAM     B9T ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2
HETNAM   2 B9T -cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoran
HETNAM   3 B9T yl)propanamide
FORMUL      B9T    C20 H19 Br1 F2 N4 O2

RESIDUE   B9U     43
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAH    3 CAI  NAG  H5
CONECT      CAI    3 CAF  CAH  CAJ
CONECT      CAJ    4 CAI  CAK  H6   H7
CONECT      CAK    4 CAJ  CAL  NAM  H8
CONECT      CAL    4 CAK  OAU  H9   H10
CONECT      CAN    3 CAO  NAM  OAP
CONECT      CAO    4 CAN  CAR  OAQ  H11
CONECT      CAR    4 CAO  CAS  CAT  H12
CONECT      CAS    4 CAR  H13  H14  H15
CONECT      CAT    4 CAR  H16  H17  H18
CONECT      NAG    3 CAE  CAH  H19
CONECT      NAM    3 CAK  CAN  H20
CONECT      OAP    1 CAN
CONECT      OAQ    2 CAO  H21
CONECT      OAU    2 CAL  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAK
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAO
CONECT      H12    1 CAR
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 NAG
CONECT      H20    1 NAM
CONECT      H21    1 OAQ
CONECT      H22    1 OAU
END   
HET    B9U             43
HETNAM     B9U (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propa
HETNAM   2 B9U n-2-yl]-3-methylbutanamide
FORMUL      B9U    C16 H22 N2 O3

RESIDUE   B9W     64
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      N6     3 C7   C4   H8
CONECT      C7     3 N6   C9   O8
CONECT      C9     4 C7   C10  F11  F12
CONECT      C10    4 C9   H9   H10  H11
CONECT      C13    4 C33  C4   O15  H12
CONECT      C16    3 C32  O15  C17
CONECT      C19    3 C20  N23  C18
CONECT      C20    3 C19  C21  C32
CONECT      C21    3 C20  N22  H13
CONECT      N23    3 C19  C24  N22
CONECT      C24    3 N23  C31  C25
CONECT      N26    3 C27  C25  C28
CONECT      C27    4 N26  H14  H15  H16
CONECT      C30    3 C31  C28  H17
CONECT      C31    3 C24  C30  H18
CONECT      C32    3 C16  C20  H19
CONECT      C33    3 C13  C34  C38
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 C34  C36  H21
CONECT      C4     4 C2   N6   C13  H22
CONECT      O8     1 C7
CONECT      F11    1 C9
CONECT      F12    1 C9
CONECT      O15    2 C13  C16
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C19  C17  H24
CONECT      N22    2 C21  N23
CONECT      C25    3 C24  N26  H25
CONECT      C28    3 N26  C30  O29
CONECT      O29    1 C28
CONECT      C36    3 C35  C37  H26
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C33  C37  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N6
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C13
CONECT      H13    1 C21
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C4
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C25
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C38
END   
HET    B9W             64
HETNAM     B9W 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1
HETNAM   2 B9W -methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1
HETNAM   3 B9W -phenyl-butan-2-yl]propanamide
FORMUL      B9W    C27 H28 F2 N4 O3

RESIDUE   B9X     58
CONECT      O9     1 C10
CONECT      C10    3 O9   O1   C11
CONECT      O1     2 C10  C5
CONECT      C5     4 O1   C8   C6   H1
CONECT      C8     4 C5   C9   O    H2
CONECT      C9     4 C8   O10  H3   H4
CONECT      P      4 O10  O11  O12  O2
CONECT      O      2 C8   C7
CONECT      C7     4 O    C6   N2   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      N2     3 C7   C1   C4
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   C
CONECT      C      3 N1   N    H8
CONECT      C4     3 N2   N3   H9
CONECT      N3     2 C4   C2
CONECT      C2     3 C1   N3   C3
CONECT      C3     3 C2   N4   N
CONECT      N4     3 C3   H10  H11
CONECT      N      2 C    C3
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  O6   H14  H15
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14  H16  H17
CONECT      C14    4 C13  O7   H18  H19
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16  H20  H21
CONECT      C16    4 C15  H22  H23  H24
CONECT      O10    2 C9   P
CONECT      O11    2 P    H25
CONECT      O12    2 P    H26
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C
CONECT      H9     1 C4
CONECT      H10    1 N4
CONECT      H11    1 N4
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
xxCONECT      H25    1 O11
xxCONECT      H26    1 O12
CONECT      O2     1 P
END   
HET    B9X             58
HETNAM     B9X [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl
HETNAM   2 B9X )oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate
FORMUL      B9X    C17 H26 N5 O9 P1

RESIDUE   B9Y     84
CONECT      C17    4 C15  S19  H1   H2
CONECT      C15    4 C17  N5   H3   H4
CONECT      C1     4 C6   C2   H5   H6
CONECT      C6     4 C1   N5   H7   H8
CONECT      C4     4 C3   N5   H9   H10
CONECT      C3     4 C4   C2   H11  H12
CONECT      C2     4 C1   C3   F13  H13
CONECT      C21    3 C23  C27  S19
CONECT      C23    3 C21  C24  H14
CONECT      C24    3 C23  C25  C42
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C21  C26  C34
CONECT      C34    4 C27  F36  F38  F40
CONECT      C42    3 C24  C44  N47
CONECT      C44    3 C42  C45  C56
CONECT      C45    3 C44  C53  N46
CONECT      C53    4 C45  C54  H17  H18
CONECT      C54    4 C53  N55  H19  H20
CONECT      C56    4 C44  N55  H21  H22
CONECT      C62    4 C64  N46  H23  H24
CONECT      C64    4 C62  C68  O66  H25
CONECT      C68    4 C64  N70  H26  H27
CONECT      C72    4 C73  N70  H28  H29
CONECT      C73    4 C72  C74  H30  H31
CONECT      C74    4 C73  C75  H32  H33
CONECT      C75    4 C74  C76  H34  H35
CONECT      C76    4 C75  N70  H36  H37
CONECT      C83    3 C87  N55  O85
CONECT      C87    4 C83  O89  H38  H39
CONECT      F13    1 C2
CONECT      F36    1 C34
CONECT      F38    1 C34
CONECT      F40    1 C34
CONECT      N46    3 C45  C62  N47
CONECT      N47    2 C42  N46
CONECT      N5     3 C15  C6   C4
CONECT      N55    3 C54  C56  C83
CONECT      N70    3 C68  C72  C76
CONECT      O66    2 C64  H42
CONECT      O85    1 C83
CONECT      O89    2 C87  H43
CONECT      S19    2 C17  C21
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C2
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C53
CONECT      H18    1 C53
CONECT      H19    1 C54
CONECT      H20    1 C54
CONECT      H21    1 C56
CONECT      H22    1 C56
CONECT      H23    1 C62
CONECT      H24    1 C62
CONECT      H25    1 C64
CONECT      H26    1 C68
CONECT      H27    1 C68
CONECT      H28    1 C72
CONECT      H29    1 C72
CONECT      H30    1 C73
CONECT      H31    1 C73
CONECT      H32    1 C74
CONECT      H33    1 C74
CONECT      H34    1 C75
CONECT      H35    1 C75
CONECT      H36    1 C76
CONECT      H37    1 C76
CONECT      H38    1 C87
CONECT      H39    1 C87
CONECT      H42    1 O66
CONECT      H43    1 O89
END   
HET    B9Y             84
HETNAM     B9Y 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(
HETNAM   2 B9Y trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-
HETNAM   3 B9Y 1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyrid
HETNAM   4 B9Y in-5-yl}-2-hydroxyethan-1-one
FORMUL      B9Y    C30 H41 F4 N5 O3 S1

RESIDUE   B9Z     52
CONECT      C4     3 C5   C3   O14
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C11  C9   S13
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  C16
CONECT      C22    4 C21  C23  C26  H5
CONECT      C1     3 C6   C2   C7
CONECT      C12    3 C11  C7   H6
CONECT      C19    3 C20  C18  H7
CONECT      C23    3 C22  O24  O25
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C11    3 C10  C12  H10
CONECT      C15    4 O14  H11  H12  H13
CONECT      C16    3 C21  C17  S13
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C19  C17  H15
CONECT      C26    4 C22  C27  H16  H17
CONECT      C27    4 C26  C28  H18  H19
CONECT      C28    3 C27  O29  O30
CONECT      C7     3 C8   C1   C12
CONECT      C9     3 C8   C10  H20
CONECT      O14    2 C4   C15
CONECT      O24    2 C23  H21
CONECT      O25    1 C23
CONECT      O29    2 C28  H22
CONECT      O30    1 C28
CONECT      S13    2 C10  C16
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C12
CONECT      H7     1 C19
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C9
CONECT      H21    1 O24
CONECT      H22    1 O29
END   
HET    B9Z             52
HETNAM     B9Z (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]
HETNAM   2 B9Z pentanedioic acid
FORMUL      B9Z    C24 H22 O5 S1

RESIDUE    BA      1
END   
HET    BA               1
HETNAM     BA  BARIUM ION
FORMUL      BA     Ba1 2+

RESIDUE   BA0     66
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  N12  H3   H4
CONECT      C13    3 C14  N12  O16
CONECT      C02    3 C03  N01  O35
CONECT      C03    3 C02  C04  C21
CONECT      C04    3 C03  N05  N19
CONECT      C06    4 C07  N05  H5   H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C07  C09  N19  H9
CONECT      C09    4 C10  C08  C18  H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      C17    4 C18  N12  H16  H17
CONECT      C18    4 C09  C17  H18  H19
CONECT      C21    3 C03  C22  N20
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C27  H21
CONECT      C25    3 C22  C26  H22
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C24  C26  O28
CONECT      C29    3 C30  C34  O28
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C30  C32  H25
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C29  C33  H28
CONECT      N01    3 C02  H29  H30
CONECT      N05    3 C04  C06  H31
CONECT      N12    3 C11  C13  C17
CONECT      N19    3 C04  C08  N20
CONECT      N20    2 C21  N19
CONECT      O16    1 C13
CONECT      O28    2 C27  C29
CONECT      O35    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 N01
CONECT      H30    1 N01
CONECT      H31    1 N05
END   
HET    BA0             66
HETSYN     BA0 Zanubrutinib
HETNAM     BA0 (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-
HETNAM   2 BA0 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxami
HETNAM   3 BA0 de
FORMUL      BA0    C27 H31 N5 O3

RESIDUE   BA1     66
CONECT      C1'    3 C2'  O1'  N1'
CONECT      C2'    3 C1'  C3'  C7'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5' HO5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C2'  C6'  H7'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1'  C3  HN1'
CONECT      N1     3 C2   C7   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 N1'  C2   C4   H3
CONECT      C4     4 C3   C5   OAC  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 N1   C6   H71  H72
CONECT      OAC    2 C4   C1B
CONECT      C1B    3 OAC  OBC  C2B
CONECT      OBC    1 C1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4'  C5B
CONECT      O4'    2 C4B HO4'
CONECT      C5B    3 C4B  C6B  C8'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    2 C6B HO6'
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C8'    3 C5B  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    3 C8'  CXU  CXY
CONECT      CXU    3 C9'  OXU  CX4
CONECT      OXU    2 CXU H2OA
CONECT      CX4    3 CXU  CXE H112
CONECT      CXE    3 CX4  CXO H122
CONECT      CXO    3 CXE  CXY H132
CONECT      CXY    3 C9'  CXO  CX8
CONECT      CX8    3 CXY  OX8  OXI
CONECT      OX8    2 CX8 H2OF
CONECT      OXI    1 CX8
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO5'    1 O5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN1'    1 N1'
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3B    1 C3B
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      H7B    1 C7B
CONECT     H2OA    1 OXU
CONECT     H112    1 CX4
CONECT     H122    1 CXE
CONECT     H132    1 CXO
CONECT     H2OF    1 OX8
END   
HET    BA1             66
HETNAM     BA1 BALANOL
FORMUL      BA1    C28 H26 N2 O10

RESIDUE   BA2     84
CONECT      O31    1 C30
CONECT      C30    3 O31  N32  N29
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C28  C26  H33
CONECT      C28    4 C33  N29  C27  H28
CONECT      N29    3 C30  C28  H29
CONECT      C27    4 C28  S25 H271 H272
CONECT      C26    4 C33  S25  C24  H26
CONECT      S25    2 C27  C26
CONECT      C24    4 C26  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C19 H211 H212
CONECT      C19    3 C21  O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C17  H18
CONECT      C17    4 N18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C14  C8   H13
CONECT      C8     3 N13  N9   N7
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2C
CONECT      N1     2 C6   C2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N10 H5'1 H5'2
CONECT      N10    3 C5'  C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H32    1 N32
CONECT      H29    1 N29
CONECT      H33    1 C33
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 N18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 N13
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2C    1 C2
END   
HET    BA2             84
HETNAM     BA2 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOH
HETNAM   2 BA2 EXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)
HETNAM   3 BA2 BUTYL]AMINO}ADENOSINE
FORMUL      BA2    C26 H42 N10 O5 S1

RESIDUE   BA3     76
CONECT      N9A    3 C8A  C4A  C1B
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5B    2 C5B  PE
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H2
CONECT      C1B    4 N9A  O4B  C2B  H1B
CONECT      PE     4 O5B  O1E  O2E  O3E
CONECT      O1E    1 PE
CONECT      O2E    2 PE   H2E
CONECT      O3E    2 PE   PF
CONECT      PF     4 O3E  O1F  O2F  O3F
CONECT      O1F    1 PF
CONECT      O2F    2 PF   H2F
CONECT      O3F    2 PF   PG
CONECT      PG     4 O3F  O1G  O2G  O5D
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O5D    2 PG   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  H4
CONECT      C2D    4 C3D  O2D  C1D  H1
CONECT      O2D    2 C2D  H2D
CONECT      C1D    4 O4D  C2D  N9G  H1D
CONECT      N9G    3 C1D  C8G  C4G
CONECT      C8G    3 N9G  N7G  H8G
CONECT      N7G    2 C8G  C5G
CONECT      C5G    3 N7G  C6G  C4G
CONECT      C6G    3 C5G  N6G  N1G
CONECT      N6G    3 C6G H6G1 H6G2
CONECT      N1G    2 C6G  C2G
CONECT      C2G    3 N1G  N3G  H5
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N9G  C5G  N3G
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H3     1 O3B
CONECT      H2B    1 C2B
CONECT      H2     1 O2B
CONECT      H1B    1 C1B
xxCONECT      H2E    1 O2E
xxCONECT      H2F    1 O2F
xxCONECT      H2G    1 O2G
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H4     1 O3D
CONECT      H1     1 C2D
CONECT      H2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H8G    1 C8G
CONECT     H6G1    1 N6G
CONECT     H6G2    1 N6G
CONECT      H5     1 C2G
END   
HET    BA3             76
HETNAM     BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE
FORMUL      BA3    C20 H27 N10 O16 P3

RESIDUE   BA4     50
CONECT      OAR    1 CAP
CONECT      CAP    3 OAR  NAO  OAQ
CONECT      NAO    3 CAP  CAS HNAO
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      OAQ    2 CAP  NAY
CONECT      NAY    2 OAQ  CAA
CONECT      CAA    3 NAY  OAL  CAB
CONECT      OAL    2 CAA  CAE
CONECT      CAE    4 OAL  CAF  CAD  HAE
CONECT      CAF    4 CAE  OAM  HAF  H22
CONECT      OAM    2 CAF  H23
CONECT      CAD    4 CAE  OAK  CAC  HAD
CONECT      OAK    2 CAD HOAK
CONECT      CAC    4 CAD  OAJ  CAB  HAC
CONECT      OAJ    2 CAC HOAJ
CONECT      CAB    4 CAA  CAC  NAI  HAB
CONECT      NAI    3 CAB  CAG HNAI
CONECT      CAG    3 NAI  OAN  CAH
CONECT      OAN    1 CAG
CONECT      CAH    4 CAG  C1   HAH HAHA
CONECT      C1     4 CAH  C2   H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT     HNAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAK    1 OAK
CONECT      HAC    1 CAC
CONECT     HOAJ    1 OAJ
CONECT      HAB    1 CAB
CONECT     HNAI    1 NAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H22    1 CAF
CONECT      H23    1 OAM
END   
HET    BA4             50
HETSYN     BA4 N-butyryl-PUGNAc
HETNAM     BA4 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydr
HETNAM   2 BA4 oxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
FORMUL      BA4    C17 H23 N3 O7

RESIDUE   BA5     26
CONECT      C2     3 C3   C9   N1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N5   N15
CONECT      C6     3 C7   N5   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C3   C7   H3
CONECT      C9     3 C2   C10  C14
CONECT      C10    3 C9   O11  O13
CONECT      C12    4 O11  H4   H5   H6
CONECT      C14    3 C9   N15  O17
CONECT      N1     3 C2   H7   H8
CONECT      N5     2 C4   C6
CONECT      O11    2 C10  C12
CONECT      O13    1 C10
CONECT      N15    3 C4   C14  O16
CONECT      O16    2 N15  H9
CONECT      O17    1 C14
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H9     1 O16
END   
HET    BA5             26
HETSYN     BA5 XZ462
HETNAM     BA5 methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyr
HETNAM   2 BA5 idine-3-carboxylate
FORMUL      BA5    C10 H9 N3 O4

RESIDUE   BA6     26
CONECT      O2     2 C6   H1
CONECT      C6     4 O2   C4   H2   H3
CONECT      C4     4 C6   C2   H4   H5
CONECT      C2     4 C4   C    H6   H7
CONECT      C      4 C2   C1   H8   H9
CONECT      C1     4 C    C3   H10  H11
CONECT      C3     4 C1   O    C5   H12
CONECT      O      2 C3   H13
CONECT      C5     4 C3   O1   H14  H15
CONECT      O1     2 C5   H16
CONECT      H1     1 O2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 O
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 O1
END   
HET    BA6             26
HETNAM     BA6 (2S)-heptane-1,2,7-triol
FORMUL      BA6    C7 H16 O3

RESIDUE   BA7     71
CONECT      C1     3 C11  C3   C6D
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C10    3 C11  C9   H2
CONECT      C11    3 C1   C10  H3
CONECT      C1D    4 C2D  O1D  O4D  H4
CONECT      C2     3 N1   N3   H5
CONECT      C2'    4 C1'  C3'  O2'  H6
CONECT      C2D    4 C1D  C3D  O2D  H7
CONECT      C3     3 C1   C7   H8
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C3D    4 C2D  C4D  O3D  H10
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H11
CONECT      C4D    4 C3D  C5D  O4D  H12
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      C5D    4 C4D  O5D  H15  H16
CONECT      C6     3 C5   N1   N6
CONECT      C6D    3 C1   O2D  O6D
CONECT      C7     3 C3   C9   H17
CONECT      C8     3 N7   N9   H18
CONECT      C9     3 C10  C7   H19
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H20  H21
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1D    2 C1D  H22
CONECT      O2'    2 C2'  H23
CONECT      O2A    2 PA   H24
CONECT      O2B    2 PB   H25
CONECT      O2D    2 C2D  C6D
CONECT      O3'    2 C3'  H26
CONECT      O3A    2 PA   PB
CONECT      O3D    2 C3D  H27
CONECT      O4'    2 C1'  C4'
CONECT      O4D    2 C1D  C4D
CONECT      O5'    2 C5'  PA
CONECT      O5D    2 C5D  PB
CONECT      O6D    1 C6D
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      H1     1 C1'
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C1D
CONECT      H5     1 C2
CONECT      H6     1 C2'
CONECT      H7     1 C2D
CONECT      H8     1 C3
CONECT      H9     1 C3'
CONECT      H10    1 C3D
CONECT      H11    1 C4'
CONECT      H12    1 C4D
CONECT      H13    1 C5'
CONECT      H14    1 C5'
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 N6
CONECT      H21    1 N6
CONECT      H22    1 O1D
CONECT      H23    1 O2'
xxCONECT      H24    1 O2A
xxCONECT      H25    1 O2B
CONECT      H26    1 O3'
CONECT      H27    1 O3D
END   
HET    BA7             71
HETNAM     BA7 [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl
HETNAM   2 BA7 )-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phospho
HETNAM   3 BA7 ryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl
HETNAM   4 BA7 )oxolan-3-yl] benzoate
FORMUL      BA7    C22 H27 N5 O15 P2

RESIDUE   BA8     46
CONECT      C1     3 C2   C21  C6
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   C4   H1
CONECT      C8     3 C9   C5   N12
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   N11  H3
CONECT      C13    3 C14  N12  C18
CONECT      C14    3 C13  C15  CL
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C21    4 C1   C28  H6   H7
CONECT      C22    3 C27  C23  H8
CONECT      C24    3 N25  C23  H9
CONECT      N25    2 C24  C26
CONECT      C27    3 C22  C26  H10
CONECT      C4     3 C3   C5   O20
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C1   C5   H11
CONECT      O7     2 C2   H12
CONECT      N11    2 C10  N12
CONECT      N12    3 C8   C13  N11
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      CL     1 C14
CONECT      O20    2 C4   H15
CONECT      C23    3 C22  C24  H16
CONECT      C26    3 N25  C27  C28
CONECT      C28    4 C21  C26  H17  H18
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C6
CONECT      H12    1 O7
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 O20
CONECT      H16    1 C23
CONECT      H17    1 C28
CONECT      H18    1 C28
END   
HET    BA8             46
HETNAM     BA8 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-yleth
HETNAM   2 BA8 yl)benzene-1,3-diol
FORMUL      BA8    C22 H18 Cl1 N3 O2

RESIDUE   BA9     13
CONECT      O1     2 C    H1
CONECT      C      4 O1   O    C2   C1
CONECT      O      2 C    H2
CONECT      C2     4 C    H3   H4   H5
CONECT      C1     4 C    H6   H7   H8
CONECT      H1     1 O1
CONECT      H2     1 O
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
END   
HET    BA9             13
HETNAM     BA9 propane-2,2-diol
FORMUL      BA9    C3 H8 O2

RESIDUE   BAA     39
CONECT      N3     3 C1  HN31 HN32
CONECT      C1     3 N3   O1   CA1
CONECT      O1     1 C1
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1  C2   HN1
CONECT      C2     3 N1   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 CA2  C3   HN2
CONECT      C3     3 N2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   C4
CONECT      C4     4 O4   C41  C42  C43
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      C43    4 C4  H431 H432 H433
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BAA             39
HETNAM     BAA (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
FORMUL      BAA    C11 H21 N3 O4

RESIDUE   BAB     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  H91  H92
CONECT      N1     3 C7   HN5  HN6
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7'  HN1  HN2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  HN3
CONECT      N4'    3 C5'  C8' HN4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      HN1    1 N1'
CONECT      HN2    1 N1'
CONECT      HN3    1 N3'
CONECT      HN5    1 N1
CONECT      HN6    1 N1
END   
HET    BAB             44
HETNAM     BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
FORMUL      BAB    C17 H19 N8 3+

RESIDUE   BAC     19
CONECT      C1     3 O1   N2   H1
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   I7   C8
CONECT      I7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BAC             19
HETNAM     BAC N-(4-IODO-BENZYL)-FORMAMIDE
FORMUL      BAC    C8 H8 I1 N1 O1

RESIDUE   BAE     21
CONECT      CAB    4 CAH  H1   H2   H3
CONECT      CAH    4 CAB  CAC  CAD  CAG
CONECT      CAC    4 CAH  H4   H5   H6
CONECT      CAD    4 CAH  H7   H8   H9
CONECT      CAG    3 CAH  OAE  N
CONECT      OAE    1 CAG
CONECT      N      3 CAG  CAA  H10
CONECT      CAA    4 N    H11  H12  H13
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 N
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
END   
HET    BAE             21
HETSYN     BAE N,2,2-trimethylpropanamide
HETNAM     BAE N-methyltrimethylacetamide
FORMUL      BAE    C6 H13 N1 O1

RESIDUE   BAF     39
CONECT      N3     3 C1   CA1  HN3
CONECT      C1     3 N3   O1   H1
CONECT      O1     1 C1
CONECT      CA1    4 N3   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1  C2   HN1
CONECT      C2     3 N1   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 CA2  C3   HN2
CONECT      C3     3 N2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   C4
CONECT      C4     4 O4   C41  C42  C43
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      C43    4 C4  H431 H432 H433
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BAF             39
HETNAM     BAF (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
FORMUL      BAF    C11 H21 N3 O4

RESIDUE   BAG     39
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N16
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C14  H15
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C10  C14  H12
CONECT      N16    3 C8   C17  H16
CONECT      C17    3 N16  C1   C3
CONECT      C1     3 C17  N18  O2
CONECT      N18    3 C1  H181 H182
CONECT      O2     2 C1   HO2
CONECT      C3     4 C17  C4   H31  H32
CONECT      C4     4 C3   CD   H41  H42
CONECT      CD     4 C4   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    2 CZ   HH1
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H16    1 N16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HH1    1 NH1
END   
HET    BAG             39
HETSYN     BAG BENZOYL-L-ARGININE AMIDE
HETNAM     BAG N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-
HETNAM   2 BAG 2-HYDROXYVINYL]BENZAMIDE
FORMUL      BAG    C13 H19 N5 O2

RESIDUE   BAH     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  O91  O92
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      O91    2 C9   H91
CONECT      O92    2 C9   H92
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      H91    1 O91
CONECT      H92    1 O92
END   
HET    BAH             45
HETNAM     BAH BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
FORMUL      BAH    C17 H18 N8 O2 2+

RESIDUE   BAI     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  H91  H92
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N3'    3 C4'  C8' HN3'
CONECT      N4'    2 C5'  C8'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     HN3'    1 N3'
END   
HET    BAI             36
HETSYN     BAI HEMI-BABIM
HETNAM     BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE
FORMUL      BAI    C16 H14 N6

RESIDUE   BAJ     91
CONECT      C19    4 C21  N17  H1   H2
CONECT      C1     3 C2   C6   H3
CONECT      C15    4 C6   N17  H4   H5
CONECT      C2     3 C1   C3   H6
CONECT      C21    3 C19  C23  C27
CONECT      C23    3 C21  C24  H7
CONECT      C24    3 C23  C25  C42
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C27  H9
CONECT      C27    3 C21  C26  C34
CONECT      C3     3 C2   C4   F13
CONECT      C34    4 C27  F36  F38  F40
CONECT      C4     3 C3   C5   H10
CONECT      C42    3 C24  C47  N44
CONECT      C46    3 C47  C56  N45
CONECT      C47    3 C42  C46  C53
CONECT      C5     3 C4   C6   H11
CONECT      C53    4 C47  N54  H12  H13
CONECT      C55    4 C56  N54  H14  H15
CONECT      C56    4 C46  C55  H16  H17
CONECT      C6     3 C1   C15  C5
CONECT      C64    4 S62  H18  H19  H20
CONECT      C70    4 C72  N45  H21  H22
CONECT      C72    4 C70  C74  H23  H24
CONECT      C74    4 C72  N76  H25  H26
CONECT      C78    4 C79  N76  H27  H28
CONECT      C79    4 C78  C80  H29  H30
CONECT      C80    4 C79  C81  C89  H31
CONECT      C81    4 C80  C82  H32  H33
CONECT      C82    4 C81  N76  H34  H35
CONECT      C89    4 C80  C91  C93  C95
CONECT      C91    4 C89  H36  H37  H38
CONECT      C93    4 C89  H39  H40  H41
CONECT      C95    4 C89  H42  H43  H44
CONECT      F13    1 C3
CONECT      F36    1 C34
CONECT      F38    1 C34
CONECT      F40    1 C34
CONECT      N17    3 C19  C15  H45
CONECT      N44    2 C42  N45
CONECT      N45    3 C46  C70  N44
CONECT      N54    3 C53  C55  S62
CONECT      N76    3 C74  C78  C82
CONECT      O66    1 S62
CONECT      O68    1 S62
CONECT      S62    4 C64  N54  O66  O68
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C1
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C2
CONECT      H7     1 C23
CONECT      H8     1 C25
CONECT      H9     1 C26
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C53
CONECT      H13    1 C53
CONECT      H14    1 C55
CONECT      H15    1 C55
CONECT      H16    1 C56
CONECT      H17    1 C56
CONECT      H18    1 C64
CONECT      H19    1 C64
CONECT      H20    1 C64
CONECT      H21    1 C70
CONECT      H22    1 C70
CONECT      H23    1 C72
CONECT      H24    1 C72
CONECT      H25    1 C74
CONECT      H26    1 C74
CONECT      H27    1 C78
CONECT      H28    1 C78
CONECT      H29    1 C79
CONECT      H30    1 C79
CONECT      H31    1 C80
CONECT      H32    1 C81
CONECT      H33    1 C81
CONECT      H34    1 C82
CONECT      H35    1 C82
CONECT      H36    1 C91
CONECT      H37    1 C91
CONECT      H38    1 C91
CONECT      H39    1 C93
CONECT      H40    1 C93
CONECT      H41    1 C93
CONECT      H42    1 C95
CONECT      H43    1 C95
CONECT      H44    1 C95
CONECT      H45    1 N17
END   
HET    BAJ             91
HETNAM     BAJ 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methy
HETNAM   2 BAJ lsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin
HETNAM   3 BAJ -3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)me
HETNAM   4 BAJ thyl]methanamine
FORMUL      BAJ    C34 H45 F4 N5 O2 S1

RESIDUE   BAK     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     3 C8   C8'  O9
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      O9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BAK             42
HETNAM     BAK BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
FORMUL      BAK    C17 H16 N8 O1 2+

RESIDUE   BAL     13
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CA   HB3  HB2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    BAL             13
HETNAM     BAL BETA-ALANINE
FORMUL      BAL    C3 H7 N1 O2

RESIDUE   BAM     18
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      C      3 C1   N1   N2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BAM             18
HETNAM     BAM BENZAMIDINE
FORMUL      BAM    C7 H9 N2 1+

RESIDUE   BAN     56
CONECT      OH1    2 N1   H1
CONECT      N1     3 OH1  C1   H2
CONECT      C1     3 N1   O1   CA2
CONECT      O1     1 C1
CONECT      CA2    4 C1   CB2  C2   H5
CONECT      CB2    4 CA2  CG2  H6   H7
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H9
CONECT      CD2    3 CG2  CE2  H11
CONECT      CE1    3 CD1  CZ2  H13
CONECT      CE2    3 CD2  CZ2  H15
CONECT      CZ2    3 CE1  CE2  H17
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H21
CONECT      CA3    4 N3   CB3  C3   H22
CONECT      CB3    4 CA3  H23  H24  H25
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   CA4  H28
CONECT      CA4    4 N4   C4   H29  H39
CONECT      C4     3 CA4  O4   N2
CONECT      O4     1 C4
CONECT      C10    3 C5   C9   N2
CONECT      C5     3 C10  C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   N5
CONECT      C8     3 C7   C9   H36
CONECT      C9     3 C10  C8   H37
CONECT      N5     3 C7   O5   O6
CONECT      O5     1 N5
CONECT      O6     1 N5
CONECT      N2     3 C4   C10  H8
CONECT      H1     1 OH1
CONECT      H2     1 N1
CONECT      H5     1 CA2
CONECT      H6     1 CB2
CONECT      H7     1 CB2
CONECT      H9     1 CD1
CONECT      H11    1 CD2
CONECT      H13    1 CE1
CONECT      H15    1 CE2
CONECT      H17    1 CZ2
CONECT      H21    1 N3
CONECT      H22    1 CA3
CONECT      H23    1 CB3
CONECT      H24    1 CB3
CONECT      H25    1 CB3
CONECT      H28    1 N4
CONECT      H29    1 CA4
CONECT      H39    1 CA4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H8     1 N2
END   
HET    BAN             56
HETNAM     BAN HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
FORMUL      BAN    C21 H23 N5 O7

RESIDUE   BAO     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      N1'    2 C7'  H1'
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     3 C8   C8'  O9
CONECT      O9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BAO             40
HETNAM     BAO BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
FORMUL      BAO    C17 H14 N8 O1

RESIDUE   BAP     39
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C3B
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C5B
CONECT      C6     3 C5A  C7   C4'
CONECT      C7     3 C6   C8   C1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C5B
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C3B
CONECT      C3B    3 C3A  C1A  C5B
CONECT      C5B    3 C5A  C8A  C3B
CONECT      C1'    4 C7   O1'  C2'  H1'
CONECT      O1'    2 C1'  HO1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C6   C3' H4'1 H4'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      HO1    1 O1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    BAP             39
HETNAM     BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
FORMUL      BAP    C20 H16 O3

RESIDUE   BAQ     13
CONECT      OAA    1 CAF
CONECT      CAF    3 OAA  CAD  NAE
CONECT      CAD    4 CAF  CAB  H1   H2
CONECT      CAB    4 CAD  CAC  H3   H4
CONECT      CAC    4 CAB  NAE  H5   H6
CONECT      NAE    3 CAF  CAC  H7
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 NAE
END   
HET    BAQ             13
HETNAM     BAQ pyrrolidin-2-one
FORMUL      BAQ    C4 H7 N1 O1

RESIDUE   BAR     28
CONECT      C'     3 C1   C4   H'
CONECT      C1     3 C'   C2   H1
CONECT      C2     4 C1   C3   C6   C8
CONECT      C3     4 C2   C5   H31  H32
CONECT      C4     4 C'   C5   O1   H4
CONECT      C5     4 C3   C4   O'   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   C9   O'   H7
CONECT      C8     3 C2   O4   O5
CONECT      C9     3 C7   O2   O3
CONECT      O1     2 C4   HO1
CONECT      O2     1 C9
CONECT      O3     2 C9   HO3
CONECT      O4     1 C8
CONECT      O5     2 C8   HO5
CONECT      O'     2 C5   C7
CONECT      H'     1 C'
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    BAR             28
HETNAM     BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI
HETNAM   2 BAR C ACID
FORMUL      BAR    C10 H12 O6

RESIDUE   BAS     25
CONECT      C1     3 O1   N2  HC11
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C31  C4   HC3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT     HC11    1 C1
CONECT      HN2    1 N2
CONECT      HC3    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    BAS             25
HETNAM     BAS N-(1-PHENYL-PROPYL)-FORMAMIDE
FORMUL      BAS    C10 H13 N1 O1

RESIDUE   BAT     63
CONECT      C1     4 C2   C3   C8   H1
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C1   S1   H31  H32
CONECT      C4     3 C5   S1   S2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   S2   H7
CONECT      C8     4 C1   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C8   N2   O3
CONECT      C14    4 C15  C17  N2   H14
CONECT      C15    3 C14  N3   O4
CONECT      C16    4 N3  H161 H162 H163
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C2   O2   HN1
CONECT      N2     3 C13  C14  HN2
CONECT      N3     3 C15  C16  HN3
CONECT      O1     1 C2
CONECT      O2     2 N1   HO2
CONECT      O3     1 C13
CONECT      O4     1 C15
CONECT      S1     2 C3   C4
CONECT      S2     2 C4   C7
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO2    1 O2
END   
HET    BAT             63
HETSYN     BAT BATIMASTAT; BB94
HETNAM     BAT 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)
HETNAM   2 BAT SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE
FORMUL      BAT    C23 H31 N3 O4 S2

RESIDUE   BAU     36
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAO HAK1 HAK2
CONECT      OAO    2 CAK  CAM
CONECT      CAM    4 OAO  NAT HAM1 HAM2
CONECT      NAT    3 CAM  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAN
CONECT      OAB    1 CAS
CONECT      NAN    3 CAS  CAR  HAN
CONECT      CAR    3 NAN  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  CAL
CONECT      CAL    4 CAQ  CG  HAL1 HAL2
CONECT      CG     3 CAL  CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAN    1 NAN
CONECT      HAI    1 CAI
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    BAU             36
HETNAM     BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3
HETNAM   2 BAU H)-DIONE
FORMUL      BAU    C14 H16 N2 O4

RESIDUE   BAV     84
CONECT      N1     3 C2   C38  C81
CONECT      C2     4 N1   C4   C77  H2
CONECT      C4     3 C2   N5   O76
CONECT      N5     3 C4   C7   HN5
CONECT      C7     4 N5   C9   C44  H7
CONECT      C9     4 C7   C12  H9   H9A
CONECT      C12    4 C9   C14  C40  H12
CONECT      C14    4 C12  C17  H14 H14A
CONECT      C17    4 C14  C20  H17 H17A
CONECT      C20    4 C17  C23  H20 H20A
CONECT      C23    4 C20  C26  H23 H23A
CONECT      C26    4 C23  C29  H26 H26A
CONECT      C29    4 C26  C32  H29 H29A
CONECT      C32    4 C29  C35  H32 H32A
CONECT      C35    4 C32  C38  H35 H35A
CONECT      C38    3 N1   C35  O39
CONECT      O39    1 C38
CONECT      C40    4 C12  H40 H40A H40B
CONECT      C44    4 C7   O46  C48  H44
CONECT      O46    2 C44 HO46
CONECT      C48    4 C44  N51  H48 H48A
CONECT      N51    3 C48  C53 HN51
CONECT      C53    4 N51  C56  H53 H53A
CONECT      C56    3 C53  C57  C64
CONECT      C57    3 C56  C59  H57
CONECT      C59    3 C57  C60  C66
CONECT      C60    3 C59  C62  H60
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C56  C62  H64
CONECT      C66    4 C59  C68  C72  H66
CONECT      C68    4 C66  H68 H68A H68B
CONECT      C72    4 C66  H72 H72A H72B
CONECT      O76    1 C4
CONECT      C77    4 C2   H77 H77A H77B
CONECT      C81    4 N1   H81 H81A H81B
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H44    1 C44
CONECT     HO46    1 O46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN51    1 N51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H57    1 C57
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
END   
HET    BAV             84
HETSYN     BAV (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylami
HETSYN   2 BAV no)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,
HETSYN   3 BAV 5-dione
HETNAM     BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)be
HETNAM   2 BAV nzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexade
HETNAM   3 BAV cane-2,5- dione
FORMUL      BAV    C29 H49 N3 O3

RESIDUE   BAW     40
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O8
CONECT      C9     4 C10  C6   H2   H3
CONECT      C10    4 C9   H4   H5   H6
CONECT      C11    3 C15  C4   N12
CONECT      C14    3 C15  N13  C23
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C21  C17
CONECT      C19    3 C20  C18  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  H9
CONECT      C4     3 C3   C11  C5
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C1   C9   C5
CONECT      O7     2 C1   H11
CONECT      O8     2 C3   H12
CONECT      N12    3 C11  N13  H13
CONECT      N13    2 C14  N12
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C19  C17  H14
CONECT      F22    1 C17
CONECT      C23    4 C14  H15  H16  H17
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C5
CONECT      H11    1 O7
CONECT      H12    1 O8
CONECT      H13    1 N12
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
END   
HET    BAW             40
HETNAM     BAW 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-
HETNAM   2 BAW yl]benzene-1,3-diol
FORMUL      BAW    C18 H17 F1 N2 O2

RESIDUE   BAX     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C13    3 N12  N14  O15
CONECT      C16    3 C17  C21  N14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C19  C23
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  N26  H25
CONECT      C27    3 C28  N26  C29
CONECT      C28    3 C27  C23  H28
CONECT      N30    3 C31  C29  H30
CONECT      C31    4 N30 H311 H312 H313
CONECT      C5     3 C4   C6  CL11
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT     CL11    1 C5
CONECT      N12    3 C2   C13  H12
CONECT      N14    3 C13  C16  H14
CONECT      O15    1 C13
CONECT      C23    3 O22  C24  C28
CONECT      N26    2 C25  C27
CONECT      C29    3 C27  N30  O32
CONECT      O32    1 C29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H12    1 N12
CONECT      H14    1 N14
END   
HET    BAX             48
HETSYN     BAX Sorafenib
HETNAM     BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBO
HETNAM   2 BAX NYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE
FORMUL      BAX    C21 H16 Cl1 F3 N4 O3

RESIDUE   BAY    162
CONECT      C1     4 C4   H11 H12A H13A
CONECT      C2     4 C4   H21  H22  H23
CONECT      C3     4 C4  H31A  H32  H33
CONECT      C4     4 C1   C2   C3   S5
CONECT      S5     4 C4   O6   O7   C8
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      C8     4 S5   C9   H81  H82
CONECT      C9     4 C8   C10  C21  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C15  C19
CONECT      C21    3 C9   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  HN2
CONECT      C24    4 N23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    3 C24  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  HN3
CONECT      C31    4 N30  C32  C39  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C39    4 C31  O40  C41  H39
CONECT      O40    2 C39  HO4
CONECT      C41    4 C39  O42  C43  H41
CONECT      O42    2 C41  HO2
CONECT      C43    4 C41  C44  N51  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      N51    3 C43  C52  HN5
CONECT      C52    3 N51  O53  C54
CONECT      O53    1 C52
CONECT      C54    4 C52  C55  N58  H54
CONECT      C55    4 C54  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      N58    3 C54  C59  HN8
CONECT      C59    3 N58  O60  C61
CONECT      O60    1 C59
CONECT      C61    4 C59  C62  C73  H61
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  C64  C72
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  C72
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C63  C67  C71
CONECT      C73    4 C61  S74 H731 H732
CONECT      S74    4 C73  O75  O76  C77
CONECT      O75    1 S74
CONECT      O76    1 S74
CONECT      C77    4 S74  C78  C79  C80
CONECT      C78    4 C77 H781 H782 H783
CONECT      C79    4 C77 H791 H792 H793
CONECT      C80    4 C77 H801 H802 H803
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HN3    1 N30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      HO4    1 O40
CONECT      H41    1 C41
CONECT      HO2    1 O42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      HN5    1 N51
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN8    1 N58
CONECT      H61    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H793    1 C79
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
END   
HET    BAY            162
HETNAM     BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PR
HETNAM   2 BAY OPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMIN
HETNAM   3 BAY O]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METH
HETNAM   4 BAY YL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY
HETNAM   5 BAY LAMINO]-BUTYRAMIDE
FORMUL      BAY    C64 H82 N4 O10 S2

RESIDUE   BAZ     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C4   C8   ZN
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      N1'    2 C7'  H1'
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  ZN
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     4 C8   C8'  H91  H92
CONECT      ZN     2 N3   N3'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    BAZ             42
HETNAM     BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
FORMUL      BAZ    C17 H16 N8 Zn1 2+

RESIDUE   BB0     31
CONECT      NAB    3 CAN  CAQ  CAR
CONECT      CAF    3 CAG  CAS  OAU
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  CAM
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAM    3 CAJ  CAN  HAM
CONECT      CAN    3 NAB  CAM  CAO
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  HAP
CONECT      CAQ    4 NAB  HAQ HAQA HAQB
CONECT      CAR    4 NAB  HAR HARA HARB
CONECT      CAS    4 CAF  HAS HASA HASB
CONECT      OAU    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
END   
HET    BB0             31
HETNAM     BB0 1-[6-(dimethylamino)naphthalen-2-yl]ethanone
FORMUL      BB0    C14 H15 N1 O1

RESIDUE   BB1     54
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C11  H5
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N1     3 C2   C1   O2
CONECT      C1     3 N1   O1   H1
CONECT      O1     1 C1
CONECT      O2     2 N1   H2
CONECT      C6     3 C5   N3   O4
CONECT      N3     3 C6   C16  C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      C15    4 N3  H151 H152 H153
CONECT      O4     1 C6
CONECT      C11    4 C5   C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 C1
CONECT      H2     1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    BB1             54
HETSYN     BB1 BB-3497
HETNAM     BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIME
HETNAM   2 BB1 THYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
FORMUL      BB1    C16 H31 N3 O4

RESIDUE   BB2     62
CONECT      C5     4 C3   C6   H51  H52
CONECT      C3     3 C5   O4   N1
CONECT      O4     1 C3
CONECT      N1     3 C3   O2   HN1
CONECT      O2     2 N1   HO2
CONECT      C6     4 C5   C12  C7   H6
CONECT      C12    3 C6   O13  N14
CONECT      O13    1 C12
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16  C19  H15
CONECT      C16    4 C15  C18  C17  H16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C16 H171 H172 H173
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  C25  C26  H22
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C22  C24 H251 H252
CONECT      C26    4 C22  O27 H261 H262
CONECT      O27    2 C26  H27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
END   
HET    BB2             62
HETSYN     BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-
HETSYN   2 BB2 HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-
HETSYN   3 BB2 AMIDE
HETNAM     BB2 ACTINONIN
FORMUL      BB2    C19 H35 N3 O5

RESIDUE   BB3     45
CONECT     BR22    1 C13
CONECT      C13    3BR22  C14  C12
CONECT      C14    3 C13  O20  C15
CONECT      O20    2 C14  H20
CONECT      C15    3 C14 BR21  C16
CONECT     BR21    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C03
CONECT      C03    3 C11  O19  C9
CONECT      O19    1 C03
CONECT      C9     3 C03  C8   C5
CONECT      C8     3 C9   C17  O7
CONECT      C17    4 C8   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C8   C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   S01
CONECT      C1     3 C6   C2   H1
CONECT      S01    4 C2   O01  O02  N01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N01    3 S01  C01  C02
CONECT      C01    4 N01 H011 H012 H013
CONECT      C02    4 N01 H021 H022 H023
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
END   
HET    BB3             45
HETNAM     BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 BB3 SULFONIC ACID DIMETHYLAMIDE
FORMUL      BB3    C19 H17 Br2 N1 O5 S1

RESIDUE   BB4     24
CONECT      BR     1 C8
CONECT      N1     3 C13  O14  HN1
CONECT      O2     1 C13
CONECT      N3     3 C4   C11  HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 BR   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N3   C6   C10
CONECT      C12    4 C5   C13  H12 H12A
CONECT      C13    3 N1   O2   C12
CONECT      O14    2 N1  HO14
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HO14    1 O14
END   
HET    BB4             24
HETNAM     BB4 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide
FORMUL      BB4    C10 H9 Br1 N2 O2

RESIDUE   BB6     15
CONECT      N      3 CA   H    H1
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   SG   CD
CONECT      SG     2 CB   HG
CONECT      CD     4 CB  HD1C HD2C HD3C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HXT    1 OXT
CONECT      HG     1 SG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HD3C    1 CD
END   
HET    BB6             15
HETNAM     BB6 (2Z)-2-amino-3-sulfanylbut-2-enoic acid
FORMUL      BB6    C4 H7 N1 O2 S1

RESIDUE   BB7     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   SG   CB1
CONECT      SG     2 CB   HG
CONECT      CB1    4 CB   OB2  H11  H12
CONECT      OB2    2 CB1  CB3
CONECT      CB3    4 OB2  H31  H32  H33
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT      HG     1 SG
CONECT      H11    1 CB1
CONECT      H12    1 CB1
CONECT      H31    1 CB3
CONECT      H32    1 CB3
CONECT      H33    1 CB3
END   
HET    BB7             19
HETNAM     BB7 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
FORMUL      BB7    C5 H9 N1 O3 S1

RESIDUE   BB8     24
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HC
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HC     1 OB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
END   
HET    BB8             24
HETSYN     BB8 BETA-HYDROXY-PHENYLALANINE; THREO-BETA-HYDROXY-L-PHENYL
HETSYN   2 BB8 ALANINE; (BETAS)-BETA-HYDROXY-L-PHENYLALANINE; L-THREO-
HETSYN   3 BB8 3-PHENYLSERINE; L-THREO-BETA-PHENYLSERINE; 3-HYDROXY-L-
HETSYN   4 BB8 PHENYLALANINE
HETNAM     BB8 (2S,3S)-BETA-HYDROXY-PHENYLALANINE
FORMUL      BB8    C9 H11 N O3

RESIDUE   BB9     12
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 SG
END   
HET    BB9             12
HETNAM     BB9 (2Z)-2-amino-3-sulfanylprop-2-enoic acid
FORMUL      BB9    C3 H5 N1 O2 S1

RESIDUE   BBA     56
CONECT      C8     4 C9   C1   H81  H82
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C15
CONECT      C15    3 C12  N16  N17
CONECT      N16    3 C15 HG11 HG12
CONECT      N17    2 C15  HG2
CONECT      C18    4 C19  C5  H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  C25
CONECT      C25    3 C22  N26  N27
CONECT      N26    3 C25 HG31 HG32
CONECT      N27    2 C25  HG4
CONECT      C1     4 C8   C2   C6   H1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C    H31  H32
CONECT      C      4 C3   C4   H1A  H2
CONECT      C4     4 C    C5   H41  H42
CONECT      C5     4 C18  C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HG11    1 N16
CONECT     HG12    1 N16
CONECT      HG2    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HG31    1 N26
CONECT     HG32    1 N26
CONECT      HG4    1 N27
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1A    1 C
CONECT      H2     1 C
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
END   
HET    BBA             56
HETSYN     BBA BIS-BENZAMIDINE
HETNAM     BBA 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
FORMUL      BBA    C23 H28 N4 O1

RESIDUE   BBB     51
CONECT      OAC    2 CAN  HAC
CONECT      CAN    4 OAC  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAR
CONECT      CAR    4 OAT  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBB  CAY
CONECT      CBB    3 NBC  OAB  NAS
CONECT      OAB    1 CBB
CONECT      NAS    3 CBB  CBA  HAS
CONECT      CBA    3 NAS  OAA  CAZ
CONECT      OAA    1 CBA
CONECT      CAY    3 NBC  CAZ  OAD
CONECT      CAZ    3 CBA  CAY  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CAK  CAM
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAX    3 CAL  CAM  OAU
CONECT      OAU    2 CAX  CAP
CONECT      CAP    4 OAU  CAV HAP1 HAP2
CONECT      CAV    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      OAD    2 CAY  HAD
CONECT      HAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 NAS
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
END   
HET    BBB             51
HETNAM     BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-H
HETNAM   2 BBB YDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      BBB    C21 H22 N2 O6

RESIDUE   BBC     28
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     3 CB   C05  O12
CONECT      C05    4 SG   C08 H051 H052
CONECT      C      4 CA   O    H1   H2
CONECT      O      2 C    HO
CONECT      C08    4 C05  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 SG
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    BBC             28
HETNAM     BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
FORMUL      BBC    C7 H16 N2 O2 S1

RESIDUE   BBE     48
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CAX  HBA
CONECT      CAX    3 CBA  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAY  CAW  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CAB  SAH
CONECT      CAB    4 NAG HAB1 HAB2 HAB3
CONECT      SAH    4 NAG  OAQ  OAC  CAI
CONECT      OAQ    1 SAH
CONECT      OAC    1 SAH
CONECT      CAI    3 SAH  CAJ  CAR
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAK  CAS  HAT
CONECT      CAS    3 CAT  CAR  CAL
CONECT      CAR    3 CAI  CAS  HAR
CONECT      CAL    4 CAS HAL1 HAL2 HAL3
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
END   
HET    BBE             48
HETNAM     BBE N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 BBE in-5-yl)-N,3-dimethylbenzenesulfonamide
FORMUL      BBE    C19 H20 N4 O4 S1

RESIDUE   BBF     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   BR1  C2
CONECT      BR1    1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    BBF             12
HETNAM     BBF 1-bromo-2,3,4,5,6-pentafluorobenzene
FORMUL      BBF    C6 Br1 F5

RESIDUE   BBH     50
CONECT      C1     3 C2   C6   S9
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      O7     2 C4   C8
CONECT      C8     4 O7  HC81 HC82 HC83
CONECT      S9     4 C1   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  C17
CONECT      C13    4 N12  C14  C   H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  N16  O18
CONECT      N16    3 C15  C17  C7
CONECT      C17    4 N12  N16 H171 H172
CONECT      O18    1 C15
CONECT      C      3 C13  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      C7     4 N16  C11 HC71 HC72
CONECT      C9     3 C10  C18 HC91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  C16 H121
CONECT      C16    3 C12  C18 H161
CONECT      C18    3 C9   C16 H181
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
END   
HET    BBH             50
HETNAM     BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-
HETNAM   2 BBH PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      BBH    C19 H21 N3 O6 S1

RESIDUE   BBI     60
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  H4   H5
CONECT      CAC    4 CAB  CAD  H6   H7
CONECT      CAD    4 CAC  CAE  H8   H9
CONECT      CAE    3 CAD  OAF  CAM
CONECT      OAF    2 CAE  CAG
CONECT      CAG    3 OAF  CAH  CAL
CONECT      CAH    3 CAG  CAI  H10
CONECT      CAI    3 CAH  CAJ  H11
CONECT      CAJ    3 CAI  CAK  H12
CONECT      CAK    3 CAJ  CAL  H13
CONECT      CAL    3 CAG  CAK  CAM
CONECT      CAM    3 CAE  CAL  CAN
CONECT      CAN    3 CAM  OAO  CAP
CONECT      OAO    1 CAN
CONECT      CAP    3 CAN  CBE  CAQ
CONECT      CBE    3 CAP  CBC  H14
CONECT      CBC    3 CBE  IBD  CAT
CONECT      IBD    1 CBC
CONECT      CAQ    3 CAP  CAR  H15
CONECT      CAR    3 CAQ  IAS  CAT
CONECT      IAS    1 CAR
CONECT      CAT    3 CBC  CAR  OAU
CONECT      OAU    2 CAT  CAV
CONECT      CAV    4 OAU  CAW  H16  H17
CONECT      CAW    4 CAV  NAX  H18  H19
CONECT      NAX    3 CAW  CBA  CAY
CONECT      CBA    4 NAX  CBB  H21  H22
CONECT      CBB    4 CBA  H23  H24  H25
CONECT      CAY    4 NAX  CAZ  H26  H27
CONECT      CAZ    4 CAY  H28  H29  H30
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CBE
CONECT      H15    1 CAQ
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAW
CONECT      H19    1 CAW
CONECT      H21    1 CBA
CONECT      H22    1 CBA
CONECT      H23    1 CBB
CONECT      H24    1 CBB
CONECT      H25    1 CBB
CONECT      H26    1 CAY
CONECT      H27    1 CAY
CONECT      H28    1 CAZ
CONECT      H29    1 CAZ
CONECT      H30    1 CAZ
END   
HET    BBI             60
HETNAM     BBI (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-
HETNAM   2 BBI 3,5-diiodophenyl}methanone
FORMUL      BBI    C25 H29 I2 N1 O3

RESIDUE   BBJ     38
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   H2
CONECT      C2     3 C1   C3   BR8
CONECT      C1     3 C2   C6   H3
CONECT      C6     3 C5   C1   N9
CONECT      C10    3 N9   N11  C13
CONECT      O16    2 N15  N17
CONECT      C3     3 C4   C2   F7
CONECT      F7     1 C3
CONECT      BR8    1 C2
CONECT      N9     3 C6   C10  H14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  H5
CONECT      C13    3 C10  C14  N17
CONECT      C14    3 C13  N15  N18
CONECT      N15    2 O16  C14
CONECT      N17    2 O16  C13
CONECT      N18    3 C14  C19  H6
CONECT      C19    4 N18  C20  H7   H8
CONECT      C20    4 C19  N21  H9   H10
CONECT      N21    3 C20  S22  H11
CONECT      S22    4 N21  O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22  H12  H13
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H5     1 O12
CONECT      H6     1 N18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 N21
CONECT      H12    1 N25
CONECT      H13    1 N25
CONECT      H14    1 N9
END   
HET    BBJ             38
HETNAM     BBJ N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoyla
HETNAM   2 BBJ mino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
FORMUL      BBJ    C11 H13 Br1 F1 N7 O4 S1

RESIDUE   BBK     30
CONECT      C1     4 O1   C2   S5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   S5   C6   H5
CONECT      S5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    BBK             30
HETSYN     BBK 2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose;
HETSYN   2 BBK  2-acetamido-2-deoxy-5-thio-alpha-D-galactose; 2-acetam
HETSYN   3 BBK ido-2-deoxy-5-thio-D-galactose; 2-acetamido-2-deoxy-5-t
HETSYN   4 BBK hio-galactose
HETNAM     BBK 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose
FORMUL      BBK    C8 H15 N1 O5 S1

RESIDUE   BBL     29
CONECT      OG2    2 CB2  HG2
CONECT      CB2    3 OG2  OG1  CA
CONECT      OG1    1 CB2
CONECT      CA     4 CB2  CBZ  N    HA
CONECT      CBZ    4 CA  HBZ1 HBZ2 HBZ3
CONECT      N      3 CA   C    HN
CONECT      C      3 N    O    OEZ
CONECT      O      1 C
CONECT      OEZ    2 C    CB
CONECT      CB     4 OEZ  CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      HG2    1 OG2
CONECT      HA     1 CA
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    BBL             29
HETSYN     BBL N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
HETNAM     BBL N-[(BENZYLOXY)CARBONYL]-L-ALANINE
FORMUL      BBL    C11 H13 N1 O4

RESIDUE   BBM     40
CONECT      O1     1 C7
CONECT      C7     3 O1   N2   C8
CONECT      N2     3 C7   O4   HN2
CONECT      O4     2 N2   C15
CONECT      C15    4 O4   C16 H151 H152
CONECT      C16    4 C15  C17  O2   H16
CONECT      C17    4 C16  O3  H171 H172
CONECT      O3     2 C17  HO3
CONECT      O2     2 C16  HO2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   BR   C11
CONECT      BR     1 C10
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C11  F2   C13
CONECT      F2     1 C12
CONECT      C13    3 C8   C12  N
CONECT      N      3 C13  C3   HN
CONECT      C3     3 N    C26  C4
CONECT      C26    3 C3   F3   C1
CONECT      F3     1 C26
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   I    C1
CONECT      I      1 C6
CONECT      C1     3 C26  C6   H1
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    BBM             40
HETNAM     BBM 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLU
HETNAM   2 BBM ORO-4-IODOPHENYL)AMINO]BENZAMIDE
FORMUL      BBM    C16 H13 Br1 F3 I1 N2 O4

RESIDUE   BBN     22
CONECT      B1X    3 O1X  N2X  C4X
CONECT      O1X    2 B1X  H1
CONECT      N2X    3 B1X  C9X  N1X
CONECT      C9X    3 N2X  N3X  O2X
CONECT      N3X    3 C9X  H2   H3
CONECT      O2X    1 C9X
CONECT      C4X    3 B1X  C1X  C5X
CONECT      C1X    3 C4X  C2X  C8X
CONECT      C2X    3 C1X  N1X  H4
CONECT      N1X    2 N2X  C2X
CONECT      C5X    3 C4X  C6X  H5
CONECT      C6X    3 C5X  C7X  H6
CONECT      C7X    3 C6X  C8X  H7
CONECT      C8X    3 C1X  C7X  H8
CONECT      H1     1 O1X
CONECT      H2     1 N3X
CONECT      H3     1 N3X
CONECT      H4     1 C2X
CONECT      H5     1 C5X
CONECT      H6     1 C6X
CONECT      H7     1 C7X
CONECT      H8     1 C8X
END   
HET    BBN             22
HETNAM     BBN 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
FORMUL      BBN    C8 H8 B1 N3 O2

RESIDUE   BBO     44
CONECT      C10    3 C01  C09  H1
CONECT      C13    4 C14  N01  H2   H3
CONECT      C15    4 C14  N02  H4   H5
CONECT      C17    4 C16  O03  H6   H7
CONECT      C01    3 C10  C02  H8
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C10  C08  C11
CONECT      C11    3 C09  N01  O01
CONECT      C12    3 C07  N01  O02
CONECT      C14    4 C13  C15  H13  H14
CONECT      C16    4 C17  N02  H15  H16
CONECT      C18    4 C19  O03  H17  H18
CONECT      C19    4 C18  N02  H19  H20
CONECT      N01    3 C13  C11  C12
CONECT      N02    3 C15  C16  C19
CONECT      O01    1 C11
CONECT      O02    1 C12
CONECT      O03    2 C17  C18
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
END   
HET    BBO             44
HETNAM     BBO 2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1
HETNAM   2 BBO ,3(2H)-dione
FORMUL      BBO    C19 H20 N2 O3

RESIDUE   BBP     36
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S1   C7
CONECT      S1     2 C6   C1
CONECT      C7     3 C2   C6   N1
CONECT      N1     2 C7   C1
CONECT      C1     3 S1   N1   N2
CONECT      N2     3 C1   C8   N3
CONECT      C8     4 N2   O1   C9   H8
CONECT      O1     2 C8   HO1
CONECT      N3     2 N2   C10
CONECT      C10    3 N3   C9   C11
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11 H312 H212 H112
CONECT      C13    4 C11 H313 H213 H113
CONECT      C14    4 C11 H314 H214 H114
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     H312    1 C12
CONECT     H212    1 C12
CONECT     H112    1 C12
CONECT     H313    1 C13
CONECT     H213    1 C13
CONECT     H113    1 C13
CONECT     H314    1 C14
CONECT     H214    1 C14
CONECT     H114    1 C14
CONECT      H8     1 C8
END   
HET    BBP             36
HETNAM     BBP (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,
HETNAM   2 BBP 5-dihydro-1H-pyrazol-5-ol
FORMUL      BBP    C14 H16 Cl1 N3 O1 S1

RESIDUE   BBQ     90
CONECT      O9     2 C32  H9
CONECT      C32    4 O9   C30  C31  H32
CONECT      C30    4 C32  O6  H301 H302
CONECT      O6     2 C30  B
CONECT      C31    4 C32  O8  H311 H312
CONECT      O8     2 C31  B
CONECT      B      4 O6   O8   O5   C18
CONECT      O5     2 B    C20
CONECT      C20    4 O5   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 B    C19  N3   H18
CONECT      N3     3 C18  C17  H3
CONECT      C17    3 N3   O4   C16
CONECT      O4     1 C17
CONECT      C16    4 C17  N2   C15  H16
CONECT      N2     3 C16  C12  C13
CONECT      C12    3 N2   C5   O3
CONECT      C5     4 C12  N1   C2   H5
CONECT      N1     3 C5   C6   H1
CONECT      C6     3 N1   O2   O1
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C11  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10 H111 H112
CONECT      O1     1 C6
CONECT      C2     4 C5   C1   C3   C4
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      O3     1 C12
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13  O7   H14
CONECT      C13    4 N2   C14 H131 H132
CONECT      O7     2 C14  C21
CONECT      C21    3 O7   N4   C29
CONECT      N4     2 C21  C22
CONECT      C22    3 N4   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C21  C24  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C29  C27  H28
CONECT      H9     1 O9
CONECT      H32    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    BBQ             90
HETNAM     BBQ CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,1
HETNAM   2 BBQ 0-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-
HETNAM   3 BBQ ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO
HETNAM   4 BBQ -BUTAN-2-YL]CARBAMATE
FORMUL      BBQ    C32 H44 B1 N4 O9

RESIDUE   BBR     16
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   BR  H3C1 H3C2
CONECT      BR     1 C3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    BBR             16
HETNAM     BBR (3-bromo-2-oxo-propoxy)phosphonic acid
FORMUL      BBR    C3 H6 Br1 O5 P1

RESIDUE   BBS     28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   CG
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  S
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 C2   CD2  CD1
CONECT      S      4 CZ   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HO3    1 O3
END   
HET    BBS             28
HETNAM     BBS 4-TERT-BUTYLBENZENESULFONIC ACID
FORMUL      BBS    C10 H14 O3 S1

RESIDUE   BBT     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   HO2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   NP1  CG
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      NP1    3 C5   CP2  CP6
CONECT      CP2    4 NP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5  CP7  HP4
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 NP1  CP5 HP61 HP62
CONECT      CP7    4 CP4  CP8 HP71 HP72
CONECT      CP8    4 CP7  OP9 HP81 HP82
CONECT      OP9    2 CP8  HO9
CONECT      CG     3 C5   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HO2    1 O2
CONECT      H3     1 N3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT      HO9    1 OP9
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    BBT             45
HETNAM     BBT 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHEN
HETNAM   2 BBT YL-1H-PYRIMIDINE-4,6-DIONE
FORMUL      BBT    C17 H21 N3 O4

RESIDUE   BBU     14
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BBU             14
HETNAM     BBU 1-BROMOBUTANE
FORMUL      BBU    C4 H9 Br1

RESIDUE   BBV     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7'
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1'    3 C2'  C3'  C7'
CONECT      C2'    3 C1'  C4'  H2'
CONECT      C3'    3 C1'  C5'  H3'
CONECT      C4'    3 C2'  C6'  H4'
CONECT      C5'    3 C3'  C6'  H5'
CONECT      C6'    3 C4'  C5'  H6'
CONECT      C7'    4 O1   C1'  H7' H7'A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
END   
HET    BBV             43
HETSYN     BBV benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
HETSYN   2 BBV  benzyl 2-acetamido-2-deoxy-alpha-D-glucoside; benzyl 2
HETSYN   3 BBV -acetamido-2-deoxy-D-glucoside; benzyl 2-acetamido-2-de
HETSYN   4 BBV oxy-glucoside
HETNAM     BBV benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
FORMUL      BBV    C15 H21 N1 O6

RESIDUE   BBW     21
CONECT      N1     3 C1   H1   H2
CONECT      C1     3 N1   C2   N2
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C9   H3
CONECT      N2     2 C1   C4
CONECT      C4     3 N2   N3   H4
CONECT      N3     2 C4   C5
CONECT      C5     3 C2   N3   C6
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H6   H7   H8
CONECT      C9     3 C3   C7   H9
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BBW             21
HETNAM     BBW 7-methylquinazolin-4-amine
FORMUL      BBW    C9 H9 N3

RESIDUE   BBX      8
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    BBX              8
HETNAM     BBX 1-BROMOETHANE
FORMUL      BBX    C2 H5 Br1

RESIDUE   BBY     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR15
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   N11  C14
CONECT      N11    3 C10  N12  C16
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C10  C13  H14
CONECT     BR15    1 C4
CONECT      C16    4 N11  H16 H16A H16B
CONECT      N17    3 C13 HN17 HN1A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
END   
HET    BBY             27
HETNAM     BBY 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-
HETNAM   2 BBY amine
FORMUL      BBY    C11 H10 Br1 N3 O2

RESIDUE   BBZ     63
CONECT      C      3 C2   C4   N
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      N      3 C    CN1  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     2 C6   C7
CONECT      N2     3 C6   C8   HN2
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  N3   C19
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N5
CONECT      N3     2 C13  C14
CONECT      N4     3 C13  C15  HN4
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C18  C20  C23
CONECT      N6     3 C21  C22  C24
CONECT      C20    4 N5   C21 H201 H202
CONECT      C21    4 N6   C20 H211 H212
CONECT      C22    4 N6   C23 H221 H222
CONECT      C23    4 N5   C22 H231 H232
CONECT      C24    4 N6  H241 H242 H243
CONECT      CN1    4 N   HN11 HN12 HN13
CONECT      CN2    4 N   HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    BBZ             63
HETNAM     BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2
HETNAM   2 BBZ ,5'-BI-BENZIMIDAZOLE
FORMUL      BBZ    C27 H29 N7

RESIDUE    BC     43
CONECT      C1     3 C2   CEC  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  CEC
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C8B
CONECT      C8B    3 C8A  C9   CEB
CONECT      C9     3 C8B  C10  H9
CONECT      C10    3 C9   CAA  H10
CONECT      CAA    3 C10  C11  CEA
CONECT      C11    4 CAA  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  CEA H141 H142
CONECT      CEA    3 CAA  C14  CEB
CONECT      CEB    3 C8B  CEA  CEC
CONECT      CEC    3 C1   C4A  CEB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    BC              43
HETNAM     BC  BENZO[G]CHRYSENE
FORMUL      BC     C22 H18 O3

RESIDUE   BC0     46
CONECT      N1     3 C20  C1   C2
CONECT      N3     2 C6   C9
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C20  S1
CONECT      C6     3 N3   C7   S1
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   N2   N4
CONECT      C10    4 C11  S2   H1   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    4 C18  N4   H5   H6
CONECT      C20    4 N1   C5   H7   H8
CONECT      C1     4 N1   H9   H10  H11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  CL
CONECT      C16    3 C15  C11  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  H15  H16
CONECT      C2     3 N1   C3   H17
CONECT      C3     3 C4   C2   H18
CONECT      C9     3 N3   N2   S2
CONECT      N2     2 C8   C9
CONECT      N4     3 C8   C17  H19
CONECT      S1     2 C5   C6
CONECT      S2     2 C10  C9
CONECT      CL     1 C14
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 N4
END   
HET    BC0             46
HETNAM     BC0 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2
HETNAM   2 BC0 -en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyri
HETNAM   3 BC0 midin-4-amine
FORMUL      BC0    C20 H19 Cl1 N4 S2

RESIDUE   BC1     42
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   N1   H4   H5
CONECT      N1     3 C3   C4   H6
CONECT      C4     3 N1   O3   C5
CONECT      O3     1 C4
CONECT      C5     4 C4   C6   C7   C14
CONECT      C6     2 C5   N2
CONECT      N2     1 C6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  N3
CONECT      N3     3 C12  C13  C19
CONECT      C13    3 N3   C14  C18
CONECT      C14    3 C5   C13  C15
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      C19    4 N3   H15  H16  H17
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    BC1             42
HETNAM     BC1 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONY
HETNAM   2 BC1 L]AMINO}PROPANOIC ACID
FORMUL      BC1    C19 H17 N3 O3

RESIDUE   BC2     82
CONECT      O23    1 C2
CONECT      C2     3 O23  C3   C1
CONECT      C3     3 C2   C4   N22
CONECT      C4     3 C3   C5  H4C1
CONECT      C5     3 C4   O24  C6
CONECT      O24    1 C5
CONECT      C6     3 C5   C1  H6C1
CONECT      N22    3 C3   C21  H22
CONECT      C21    3 N22  O37  C20
CONECT      O37    1 C21
CONECT      C20    3 C21  C36  C19
CONECT      C36    4 C20 H361 H362 H363
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C35  C15  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O38  C8   H7
CONECT      O38    2 C7   C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      C8     4 C7   C25  C9   H8
CONECT      C25    4 C8  H251 H252 H253
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O26  C11  H10
CONECT      O26    2 C10  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      C11    4 C10  O28  C12  H11
CONECT      O28    2 C11  C40
CONECT      C40    4 O28 H401 H402 H403
CONECT      C12    4 C11  C29  C13  H12
CONECT      C29    4 C12 H291 H292 H293
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C30  C15
CONECT      C30    4 C14 H301 H302 H303
CONECT      C15    4 C16  C14  O31  H15
CONECT      O31    2 C15  C32
CONECT      C32    3 O31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32 H341 H342
CONECT     H4C1    1 C4
CONECT      H22    1 N22
CONECT     H6C1    1 C6
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H12    1 C12
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BC2             82
HETNAM     BC2 MACBECIN
FORMUL      BC2    C30 H42 N2 O8

RESIDUE   BC3     29
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  N03  N18
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C15
CONECT      C05    3 C04  C06  C13
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 C07  N11  H12
CONECT      C13    3 C05  N14  H13
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 C04  N14  C16
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C02  C16 HN18
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT     HN18    1 N18
END   
HET    BC3             29
HETSYN     BC3 peldesine,BCX-34
HETNAM     BC3 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3
HETNAM   2 BC3 ,2-d]pyrimidin-4-one
FORMUL      BC3    C12 H11 N5 O1

RESIDUE   BC4     31
CONECT      CAA    2 CAC  H1
CONECT      CAC    2 CAA  CAD
CONECT      CAD    4 CAC  CAE  H2   H3
CONECT      CAE    4 CAD  CAF  H4   H5
CONECT      CAF    4 CAE  CAG  H6   H7
CONECT      CAG    4 CAF  CAM  H8   H9
CONECT      CAM    4 CAG  SAK  CAO  H10
CONECT      SAK    2 CAM  CAH
CONECT      CAH    4 SAK  CAN  H11  H12
CONECT      CAN    4 CAH  CAO  NAI  H13
CONECT      CAO    4 CAM  CAN  NAJ  H14
CONECT      NAJ    3 CAO  CAL  H15
CONECT      CAL    3 NAJ  OAB  NAI
CONECT      OAB    1 CAL
CONECT      NAI    3 CAN  CAL  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAM
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 NAJ
CONECT      H16    1 NAI
END   
HET    BC4             31
HETSYN     BC4 biotin acetylene
HETNAM     BC4 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-
HETNAM   2 BC4 d]imidazol-2(3H)-one
FORMUL      BC4    C11 H16 N2 O1 S1

RESIDUE   BC5     29
CONECT      S1     4 N1   O2   O3   C4
CONECT      N1     3 S1   H1   H2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     3 S1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C4   C8   H6
CONECT      C10    3 C7   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C10  C14  H10
CONECT      N2     3 C13  H11  H12
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 N2
CONECT      H12    1 N2
END   
HET    BC5             29
HETNAM     BC5 4'-aminobiphenyl-4-sulfonamide
FORMUL      BC5    C12 H12 N2 O2 S1

RESIDUE   BC6     78
CONECT      O37    1 C21
CONECT      C21    3 O37  C20  N22
CONECT      C20    3 C21  C36  C19
CONECT      C36    4 C20 H361 H362 H363
CONECT      C19    3 C20  C18  H19
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C35  C15  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      N22    3 C21  C3   H22
CONECT      C3     3 N22  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O36  C6
CONECT      O36    2 C5   H36
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C3   C1   H2
CONECT      C7     4 C1   C8  H7C1 H7C2
CONECT      C8     4 C7   C25  C9   H8
CONECT      C25    4 C8  H251 H252 H253
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O26  C11  H10
CONECT      O26    2 C10  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      C11    4 C10  O28  C12  H11
CONECT      O28    2 C11  H28
CONECT      C12    4 C11  C29  C13  H12
CONECT      C29    4 C12 H291 H292 H293
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C30  C15
CONECT      C30    4 C14 H301 H302 H303
CONECT      C15    4 C16  C14  O31  H15
CONECT      O31    2 C15  C32
CONECT      C32    3 O31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32 H341 H342
CONECT      H22    1 N22
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H36    1 O36
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
CONECT      H12    1 C12
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 N34
CONECT     H342    1 N34
END   
HET    BC6             78
HETNAM     BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-metho
HETNAM   2 BC6 xy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]d
HETNAM   3 BC6 ocosa-1(22),4,10,18,20-pentaen-9-yl carbamate
FORMUL      BC6    C28 H42 N2 O6

RESIDUE   BC7     89
CONECT      C1     3 C43  N3   O2
CONECT      C4     4 C5   N3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   C7   N11
CONECT      C8     4 C7   N3   H5   H6
CONECT      C9     3 C23  C7   N10
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C12  C15  O14  H9
CONECT      C15    4 C13  N16  H10  H11
CONECT      C17    4 C18  N16  H12  H13
CONECT      C19    4 C18  C20  C22  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C22    4 C19  C44  C45  O42
CONECT      C23    3 C9   C24  C28
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  C38
CONECT      C27    3 C26  C28  S29
CONECT      C28    3 C23  C27  H21
CONECT      C21    4 C20  N16  H22  H23
CONECT      C30    4 C31  S29  H24  H25
CONECT      C31    3 C30  N33  O32
CONECT      C34    4 C35  N33  H26  H27
CONECT      C35    4 C34  C36  H28  H29
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 C36  N33  H32  H33
CONECT      C38    4 C26  F39  F40  F41
CONECT      C43    4 C1   H34  H35  H36
CONECT      C44    4 C22  H37  H38  H39
CONECT      C45    4 C22  H40  H41  H42
CONECT      C7     3 C6   C8   C9
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      N10    2 C9   N11
CONECT      N11    3 C6   C12  N10
CONECT      N16    3 C15  C17  C21
CONECT      N3     3 C1   C4   C8
CONECT      N33    3 C31  C34  C37
CONECT      O14    2 C13  H44
CONECT      O2     1 C1
CONECT      O32    1 C31
CONECT      O42    2 C22  H45
CONECT      S29    2 C27  C30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C28
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C43
CONECT      H35    1 C43
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C44
CONECT      H40    1 C45
CONECT      H41    1 C45
CONECT      H42    1 C45
CONECT      H44    1 O14
CONECT      H45    1 O42
END   
HET    BC7             89
HETNAM     BC7 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanyl
HETNAM   2 BC7 propan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-py
HETNAM   3 BC7 razolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]su
HETNAM   4 BC7 lfanyl-1-pyrrolidin-1-yl-ethanone
FORMUL      BC7    C32 H44 F3 N5 O4 S1

RESIDUE   BC8     37
CONECT      OAA    2 CAB  H1
CONECT      CAB    3 OAA  OAH  CAC
CONECT      OAH    1 CAB
CONECT      CAC    4 CAB  CAD  H2   H3
CONECT      CAD    4 CAC  CAE  OAI  CAJ
CONECT      CAE    4 CAD  CAF  H4   H5
CONECT      CAF    3 CAE  OAL  OAV
CONECT      OAL    2 CAF  H6
CONECT      OAV    1 CAF
CONECT      OAI    2 CAD  H7
CONECT      CAJ    3 CAD  OAK  N
CONECT      OAK    1 CAJ
CONECT      N      3 CAJ  CA   H8
CONECT      CA     4 N    C    CB   H9
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H10
CONECT      CB     4 CA   CG   H11  H12
CONECT      CG     4 CB   CD   H13  H14
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H15
CONECT      H1     1 OAA
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 OAL
CONECT      H7     1 OAI
CONECT      H8     1 N
CONECT      H9     1 CA
CONECT      H10    1 OXT
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H13    1 CG
CONECT      H14    1 CG
CONECT      H15    1 OE2
END   
HET    BC8             37
HETNAM     BC8 beta-citryl-L-glutamic acid
FORMUL      BC8    C11 H15 N1 O10

RESIDUE   BC9     77
CONECT      C1     4 C2   C5   C6   H1
CONECT      C2     4 C1   C3   C30  H2
CONECT      C3     4 C2   C5   H3   H4
CONECT      C5     4 C1   C3   H5   H6
CONECT      C6     4 C1   C7   O29  H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  C13
CONECT      C12    2 C11  N35
CONECT      C13    4 C11  C14  O33  H15
CONECT      C14    4 C13  C15  C16  H16
CONECT      C15    4 C14  H17  H18  H19
CONECT      C16    4 C14  C17  H20  H21
CONECT      C17    4 C16  C18  C19  H22
CONECT      C18    4 C17  H23  H24  H25
CONECT      C19    4 C17  C20  H26  H27
CONECT      C20    4 C19  C21  C22  H28
CONECT      C21    4 C20  H29  H30  H31
CONECT      C22    4 C20  C23  H32  H33
CONECT      C23    4 C22  C24  C25  H34
CONECT      C24    4 C23  H35  H36  H37
CONECT      C25    4 C23  C26  O34  H38
CONECT      C26    4 C25  C27  H39  H40
CONECT      C27    3 C26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C6   C27
CONECT      C30    3 C2   O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H41
CONECT      O33    2 C13  H42
CONECT      O34    2 C25  H43
CONECT      N35    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 O32
CONECT      H42    1 O33
CONECT      H43    1 O34
END   
HET    BC9             77
HETNAM     BC9 (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-d
HETNAM   2 BC9 ihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6
HETNAM   3 BC9 -en-2-yl]cyclobutanecarboxylic acid
FORMUL      BC9    C27 H43 N1 O6

RESIDUE   BCA     97
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1B
CONECT      C1B    3 S1P  O1B  C2B
CONECT      O1B    1 C1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B HO2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    BCA             97
HETNAM     BCA 4-HYDROXYBENZOYL COENZYME A
FORMUL      BCA    C28 H40 N7 O18 P3 S1

RESIDUE   BCB    138
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC HAC1
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT      H2C    1 C2C
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BCB            138
HETNAM     BCB BACTERIOCHLOROPHYLL B
FORMUL      BCB    C55 H72 Mg1 N4 O6 2+

RESIDUE   BCC     41
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   C10
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C2   C5   C9
CONECT      N2     3 C8  HN21 HN22
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O3     2 C1   H20
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 O3
END   
HET    BCC             41
HETNAM     BCC (3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3
HETNAM   2 BCC -carboxylic acid
FORMUL      BCC    C16 H20 N2 O3

RESIDUE   BCD    147
CONECT      C11    4 C21  O51  O47  H11
CONECT      C21    4 C11  C31  O21  H21
CONECT      C31    4 C21  C41  O31  H31
CONECT      C41    4 C31  C51  O41  H41
CONECT      C51    4 C41  C61  O51  H51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O21    2 C21 HO21
CONECT      O31    2 C31 HO31
CONECT      O41    2 C41  C12
CONECT      O51    2 C11  C51
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  C32  O22  H22
CONECT      C32    4 C22  C42  O32  H32
CONECT      C42    4 C32  C52  O42  H42
CONECT      C52    4 C42  C62  O52  H52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O22    2 C22 HO22
CONECT      O32    2 C32 HO32
CONECT      O42    2 C42  C13
CONECT      O52    2 C12  C52
CONECT      O62    2 C62 HO62
CONECT      C13    4 O42  C23  O53  H13
CONECT      C23    4 C13  C33  O23  H23
CONECT      C33    4 C23  C43  O33  H33
CONECT      C43    4 C33  C53  O43  H43
CONECT      C53    4 C43  C63  O53  H53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O23    2 C23 HO23
CONECT      O33    2 C33 HO33
CONECT      O43    2 C43  C14
CONECT      O53    2 C13  C53
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  C34  O24  H24
CONECT      C34    4 C24  C44  O34  H34
CONECT      C44    4 C34  C54  O44  H44
CONECT      C54    4 C44  C64  O54  H54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O24    2 C24 HO24
CONECT      O34    2 C34 HO34
CONECT      O44    2 C44  C15
CONECT      O54    2 C14  C54
CONECT      O64    2 C64 HO64
CONECT      C15    4 O44  C25  O55  H15
CONECT      C25    4 C15  C35  O25  H25
CONECT      C35    4 C25  C45  O35  H35
CONECT      C45    4 C35  C55  O45  H45
CONECT      C55    4 C45  C65  O55  H55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O25    2 C25 HO25
CONECT      O35    2 C35 HO35
CONECT      O45    2 C45  C16
CONECT      O55    2 C15  C55
CONECT      O65    2 C65 HO65
CONECT      C16    4 O45  C26  O56  H16
CONECT      C26    4 C16  C36  O26  H26
CONECT      C36    4 C26  C46  O36  H36
CONECT      C46    4 C36  C56  O46  H46
CONECT      C56    4 C46  C66  O56  H56
CONECT      C66    4 C56  O66 H661 H662
CONECT      O26    2 C26 HO26
CONECT      O36    2 C36 HO36
CONECT      O46    2 C46  C17
CONECT      O56    2 C16  C56
CONECT      O66    2 C66 HO66
CONECT      C17    4 O46  C27  O57  H17
CONECT      C27    4 C17  C37  O27  H27
CONECT      C37    4 C27  C47  O37  H37
CONECT      C47    4 C37  C57  O47  H47
CONECT      C57    4 C47  C67  O57  H57
CONECT      C67    4 C57  O67 H671 H672
CONECT      O27    2 C27 HO27
CONECT      O37    2 C37 HO37
CONECT      O47    2 C11  C47
CONECT      O57    2 C17  C57
CONECT      O67    2 C67 HO67
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO21    1 O21
CONECT     HO31    1 O31
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO22    1 O22
CONECT     HO32    1 O32
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO23    1 O23
CONECT     HO33    1 O33
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO24    1 O24
CONECT     HO34    1 O34
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO25    1 O25
CONECT     HO35    1 O35
CONECT     HO65    1 O65
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT      H36    1 C36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     HO26    1 O26
CONECT     HO36    1 O36
CONECT     HO66    1 O66
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT      H37    1 C37
CONECT      H47    1 C47
CONECT      H57    1 C57
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     HO27    1 O27
CONECT     HO37    1 O37
CONECT     HO67    1 O67
END   
HET    BCD            147
HETSYN     BCD CYCLO-HEPTA-AMYLOSE
HETNAM     BCD BETA-CYCLODEXTRIN
FORMUL      BCD    C42 H70 O35

RESIDUE   BCE     35
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAT    3 CAI  CAJ  CAU
CONECT      CAU    3 CAT  CAN  CAM
CONECT      CAN    3 CAU  CAL  HAN
CONECT      CAL    3 CAN  CAS  HAL
CONECT      CAM    3 CAU  CAK  HAM
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAS    3 CAL  CAK  NAO
CONECT      NAO    3 CAS  CAQ HNAO
CONECT      CAQ    3 NAO  OAC  CAR
CONECT      OAC    1 CAQ
CONECT      CAR    3 CAQ  CAE  CAP
CONECT      CAE    2 CAR  NAB
CONECT      NAB    1 CAE
CONECT      CAP    3 CAR  CAA  OAD
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      OAD    2 CAP HOAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT     HNAO    1 NAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
END   
HET    BCE             35
HETNAM     BCE (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
FORMUL      BCE    C17 H14 N2 O2

RESIDUE   BCF     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    BCF             12
HETNAM     BCF 1-chloro-2,3,4,5,6-pentafluorobenzene
FORMUL      BCF    C6 Cl1 F5

RESIDUE   BCG     40
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      C16    4 N1  H161 H162 H163
CONECT      N1     3 C1   C5   C16
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     2 C15  HO3
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
END   
HET    BCG             40
HETSYN     BCG BENZOYLECGONINE
HETNAM     BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CAR
HETNAM   2 BCG BOXYLIC ACID
FORMUL      BCG    C16 H19 N1 O4

RESIDUE   BCH     32
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  O12  S17
CONECT      O12    1 C18
CONECT      S17    2 C18  C16
CONECT      C16    4 S17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    4 C15  C13  C22  C11
CONECT      C13    4 N14 H131 H132 H133
CONECT      C22    4 N14 H221 H222 H223
CONECT      C11    4 N14 H111 H112 H113
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BCH             32
HETSYN     BCH BUTYRYLTHIOCHOLINE
HETNAM     BCH 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM
FORMUL      BCH    C9 H20 N1 O1 S1 1+

RESIDUE   BCJ     99
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   C3   C20
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   N5   C11
CONECT      N5     3 N1   C4   C22
CONECT      C11    4 C4   C12  H1   H2
CONECT      C10    4 S98  H3   H4   H5
CONECT      C12    4 C11  N13  H6   H7
CONECT      C14    4 C3   N13  H8   H9
CONECT      C20    3 C2   C31  C35
CONECT      C22    4 N5   C24  H10  H11
CONECT      C24    4 C22  C28  O28  H12
CONECT      C28    4 C24  N32  H13  H14
CONECT      C31    3 C20  C32  H15
CONECT      C32    3 C31  C33  H16
CONECT      C33    3 C32  C34  C53
CONECT      C34    3 C33  C35  S64
CONECT      C35    3 C20  C34  H17
CONECT      C42    4 C43  N32  H18  H19
CONECT      C43    4 C42  C44  H20  H21
CONECT      C44    4 C43  C45  N85  H22
CONECT      C45    4 C44  C46  H23  H24
CONECT      C46    4 C45  N32  H25  H26
CONECT      C53    4 C33  F58  F60  F62
CONECT      C63    4 C65  S64  H27  H28
CONECT      C65    4 C63  N70  H29  H30
CONECT      C69    4 C70  N70  H31  H32
CONECT      C70    4 C69  C71  H33  H34
CONECT      C71    4 C70  C72  C80  H35
CONECT      C72    4 C71  C73  H36  H37
CONECT      C73    4 C72  N70  H38  H39
CONECT      C80    4 C71  H40  H41  H42
CONECT      C84    4 C85  N85  H43  H44
CONECT      C85    4 C84  C86  O98  H45
CONECT      C86    4 C85  C87  H46  H47
CONECT      C87    3 C86  N85  O96
CONECT      F58    1 C53
CONECT      F60    1 C53
CONECT      F62    1 C53
CONECT      N13    3 C12  C14  S98
CONECT      N32    3 C28  C42  C46
CONECT      N70    3 C65  C69  C73
CONECT      N85    3 C44  C84  C87
CONECT      O10    1 S98
CONECT      O14    1 S98
CONECT      O28    2 C24  H50
CONECT      O96    1 C87
CONECT      O98    2 C85  H51
CONECT      S64    2 C34  C63
CONECT      S98    4 C10  N13  O10  O14
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C35
CONECT      H18    1 C42
CONECT      H19    1 C42
CONECT      H20    1 C43
CONECT      H21    1 C43
CONECT      H22    1 C44
CONECT      H23    1 C45
CONECT      H24    1 C45
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H27    1 C63
CONECT      H28    1 C63
CONECT      H29    1 C65
CONECT      H30    1 C65
CONECT      H31    1 C69
CONECT      H32    1 C69
CONECT      H33    1 C70
CONECT      H34    1 C70
CONECT      H35    1 C71
CONECT      H36    1 C72
CONECT      H37    1 C72
CONECT      H38    1 C73
CONECT      H39    1 C73
CONECT      H40    1 C80
CONECT      H41    1 C80
CONECT      H42    1 C80
CONECT      H43    1 C84
CONECT      H44    1 C84
CONECT      H45    1 C85
CONECT      H46    1 C86
CONECT      H47    1 C86
CONECT      H50    1 O28
CONECT      H51    1 O98
END   
HET    BCJ             99
HETNAM     BCJ (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-y
HETNAM   2 BCJ l)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsul
HETNAM   3 BCJ fonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-
HETNAM   4 BCJ oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2
HETNAM   5 BCJ -one
FORMUL      BCJ    C34 H49 F3 N6 O5 S2

RESIDUE   BCK     26
CONECT      O13    2 C12  H1
CONECT      C12    4 O13  C3   H2   H3
CONECT      C3     3 C12  C4   C2
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N1
CONECT      N1     3 N5   C14  C2
CONECT      C14    4 N1   H5   H6   H7
CONECT      C2     3 C3   N1   C6
CONECT      C6     3 C2   C11  C7
CONECT      C11    3 C6   C10  H8
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C6   C8   H12
CONECT      H1     1 O13
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C4
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C7
END   
HET    BCK             26
HETNAM     BCK (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
FORMUL      BCK    C11 H12 N2 O1

RESIDUE   BCL    140
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BCL            140
HETNAM     BCL BACTERIOCHLOROPHYLL A
FORMUL      BCL    C55 H74 Mg1 N4 O6

RESIDUE   BCM     39
CONECT      C5A    3 C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     4 C5   O6   N10  C7
CONECT      O6     2 C6   HO6
CONECT      N10    3 C6   C9   H10
CONECT      C9     3 N10  O9   C1
CONECT      O9     1 C9
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C1
CONECT      C1     4 C9   O2   N8   C1A
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 C6   N8   O7
CONECT      O7     1 C7
CONECT      C1A    4 C1   O1A  C2A  H1A
CONECT      O1A    2 C1A  H1O
CONECT      C2A    4 C1A  C2B  O2A  C3A
CONECT      C2B    4 C2A  HB1  HB2  HB3
CONECT      O2A    2 C2A  H2O
CONECT      C3A    4 C2A  O3A  HA1  HA2
CONECT      O3A    2 C3A  H3O
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HO6    1 O6
CONECT      H10    1 N10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN8    1 N8
CONECT      H1A    1 C1A
CONECT      H1O    1 O1A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      H2O    1 O2A
CONECT      HA1    1 C3A
CONECT      HA2    1 C3A
CONECT      H3O    1 O3A
END   
HET    BCM             39
HETNAM     BCM BICYCLOMYCIN
FORMUL      BCM    C12 H18 N2 O7

RESIDUE   BCN     24
CONECT      N1     3 C1   C3   C5
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   HO2
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    BCN             24
HETNAM     BCN BICINE
FORMUL      BCN    C6 H13 N1 O4

RESIDUE   BCO     95
CONECT      O9     1 P1
CONECT      P1     4 O9   O5   O6   O2
CONECT      O5     2 P1   H1
CONECT      O6     2 P1   H2
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   C3   H3
CONECT      C2     4 C1   O3   C4   H4
CONECT      O3     2 C2   H5
CONECT      C4     4 C2   N1   O1   H6
CONECT      N1     3 C4   C7   C6
CONECT      C7     3 N1   N2   H7
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   C6   C12
CONECT      C6     3 N1   C8   N3
CONECT      N3     2 C6   C15
CONECT      C15    3 N3   N4   H8
CONECT      N4     2 C15  C12
CONECT      C12    3 C8   N4   N5
CONECT      N5     3 C12  H9   H10
CONECT      O1     2 C4   C3
CONECT      C3     4 C1   O1   C5   H11
CONECT      C5     4 C3   O4   H12  H13
CONECT      O4     2 C5   P2
CONECT      P2     4 O4   O12  O10  O7
CONECT      O12    2 P2   H14
CONECT      O10    1 P2
CONECT      O7     2 P2   P3
CONECT      P3     4 O7   O14  O13  O8
CONECT      O14    2 P3   H15
CONECT      O13    1 P3
CONECT      O8     2 P3   C11
CONECT      C11    4 O8   C9   H16  H17
CONECT      C9     4 C11  C13  C14  C10
CONECT      C13    4 C9   H18  H19  H20
CONECT      C14    4 C9   H21  H22  H23
CONECT      C10    4 C9   O11  C16  H24
CONECT      O11    2 C10  H25
CONECT      C16    3 C10  O15  N6
CONECT      O15    1 C16
CONECT      N6     3 C16  C17  H26
CONECT      C17    4 N6   C18  H27  H39
CONECT      C18    4 C17  C19  H28  H40
CONECT      C19    3 C18  O16  N7
CONECT      O16    1 C19
CONECT      N7     3 C19  C20  H29
CONECT      C20    4 N7   C21  H30  H31
CONECT      C21    4 C20  S1   H32  H33
CONECT      S1     2 C21  C22
CONECT      C22    3 S1   O17  C23
CONECT      O17    1 C22
CONECT      C23    4 C22  C24  H34  H41
CONECT      C24    4 C23  C25  H35  H42
CONECT      C25    4 C24  H36  H37  H38
xxCONECT      H1     1 O5
xxCONECT      H2     1 O6
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C15
CONECT      H9     1 N5
CONECT      H10    1 N5
CONECT      H11    1 C3
CONECT      H12    1 C5
CONECT      H13    1 C5
xxCONECT      H14    1 O12
xxCONECT      H15    1 O14
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C10
CONECT      H25    1 O11
CONECT      H26    1 N6
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 N7
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C17
CONECT      H40    1 C18
CONECT      H41    1 C23
CONECT      H42    1 C24
END   
HET    BCO             95
HETSYN     BCO S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl
HETSYN   2 BCO )-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9
HETSYN   3 BCO -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-
HETSYN   4 BCO trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta
HETSYN   5 BCO decan-17-yl} butanethioate (non-preferred name)
HETNAM     BCO Butyryl Coenzyme A
FORMUL      BCO    C25 H42 N7 O17 P3 S1

RESIDUE   BCP     13
CONECT      CL     1 C6
CONECT      C6     3 CL   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   BR   N3
CONECT      BR     1 C2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    BCP             13
HETNAM     BCP 2-BROMO-6-CHLORO-PURINE
FORMUL      BCP    C5 H2 Br1 Cl1 N4

RESIDUE   BCQ     87
CONECT      N3     3 C2   C4   C1
CONECT      O6     2 C3   C5
CONECT      C2     4 N3   C3   H21  H22
CONECT      C3     4 O6   C2   H31  H32
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 O6   C4   H51  H52
CONECT      C1     3 N3   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    C    C03  HA
CONECT      O      1 C
CONECT      C      3 CA   O    N2
CONECT      C03    4 CA   S04 H031 H032
CONECT      C09    4 S04  C12 H091 H092
CONECT      S04    4 C03  C09  O05  O06
CONECT      C12    3 C09  C16  C13
CONECT      C16    4 C12  C18  O15  H16
CONECT      C13    3 C12  C17  N14
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C13 H171 H172 H173
CONECT      N14    3 C13  O15 HN14
CONECT      O15    2 C16  N14
CONECT      O05    1 S04
CONECT      O06    1 S04
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   CB2  CT   HA2
CONECT      CB2    4 CA2  CB8 HB21 HB22
CONECT      CG2    3 CD1  CD2  CB8
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CB8    4 CB2  CG2 HB81 HB82
CONECT      C7A    4 CT   S1  H7A1 H7A2
CONECT      CT     4 CA2  C7A  HT1  HT2
CONECT      C4A    3 C3A  C5A  S1
CONECT      C1A    3 C2A  C6A  H1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C4A  C2A  H3A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      S1     4 C7A  C4A  O1A  O2
CONECT      O1A    1 S1
CONECT      O2     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN14    1 N14
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
END   
HET    BCQ             87
HETNAM     BCQ N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-Y
HETNAM   2 BCQ L]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-
HETNAM   3 BCQ (PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-C
HETNAM   4 BCQ ARBOXAMIDE
FORMUL      BCQ    C31 H42 N4 O8 S2

RESIDUE   BCR     96
CONECT      C1     4 C2   C6   C31  C32
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C33    4 C5  H331 H332 H333
CONECT      C31    4 C1  H311 H312 H313
CONECT      C32    4 C1  H321 H322 H323
CONECT      C34    4 C9  H341 H342 H343
CONECT      C12    3 C11  C13 H12C
CONECT      C13    3 C12  C14  C35
CONECT      C14    3 C13  C15 H14C
CONECT      C15    3 C14  C16 H15C
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24 H23C
CONECT      C24    3 C23  C25 H24C
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C38
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29  C39  C40
CONECT      C35    4 C13 H351 H352 H353
CONECT      C36    4 C18 H361 H362 H363
CONECT      C37    4 C22 H371 H372 H373
CONECT      C38    4 C26 H381 H382 H383
CONECT      C39    4 C30 H391 H392 H393
CONECT      C40    4 C30 H401 H402 H403
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H12C    1 C12
CONECT     H14C    1 C14
CONECT     H15C    1 C15
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H23C    1 C23
CONECT     H24C    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    BCR             96
HETNAM     BCR BETA-CAROTENE
FORMUL      BCR    C40 H56

RESIDUE   BCS     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   CZ1  CZ2
CONECT      CZ1    3 CE   CT1  HZ1
CONECT      CZ2    3 CE   CT2  HZ2
CONECT      CT1    3 CZ1  CH   HT1
CONECT      CT2    3 CZ2  CH   HT2
CONECT      CH     3 CT1  CT2  HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HT1    1 CT1
CONECT      HT2    1 CT2
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    BCS             27
HETNAM     BCS BENZYLCYSTEINE
FORMUL      BCS    C10 H13 N1 O2 S1

RESIDUE   BCT      5
CONECT      C      3 O1   O2   O3
CONECT      O1     1 C
CONECT      O2     1 C
CONECT      O3     2 C    HO3
CONECT      HO3    1 O3
END   
HET    BCT              5
HETNAM     BCT BICARBONATE ION
FORMUL      BCT    C1 H1 O3 1-

RESIDUE   BCU     24
CONECT      O12    2 C11  H1
CONECT      C11    4 O12  C2   H2   H3
CONECT      C2     4 C11  C3   C1   H4
CONECT      C3     4 C2   O4   H5   H6
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C10  C6
CONECT      C10    3 C5   C9   H7
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H9
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C5   C7   C1
CONECT      C1     4 C2   C6   H11  H12
CONECT      H1     1 O12
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BCU             24
HETSYN     BCU (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol
HETNAM     BCU (3R)-3,4-dihydro-2H-chromen-3-ylmethanol
FORMUL      BCU    C10 H12 O2

RESIDUE   BCV     47
CONECT      N14    3 C2  H141 H142
CONECT      C2     4 N14  C1   C3   H2
CONECT      C1     3 C2   O19  O20
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   O15  N11
CONECT      O15    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C16  C13  H12
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      C13    3 C12  O18  N29
CONECT      O18    1 C13
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  C33 H371 H372
CONECT      C33    4 C32  C37 H331 H332
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H2     1 C2
CONECT      H20    1 O20
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT      H43    1 O43
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    BCV             47
HETNAM     BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE
FORMUL      BCV    C14 H23 N3 O6 S1

RESIDUE   BCW     91
CONECT      C25    4 C26  O24  O29  H25
CONECT      C26    4 C25  C23  N30  H26
CONECT      C23    4 C26  C27  O22  H23
CONECT      C27    4 C23  C28  O34  H27
CONECT      C28    4 C27  C45  O24  H28
CONECT      C45    4 C28  O46  H45 H45A
CONECT      C31    3 C32  O33  N30
CONECT      C32    4 C31 H32A  H32 H32B
CONECT      O24    2 C25  C28
CONECT      O22    2 C23  C16
CONECT      O34    2 C27  C35
CONECT      O46    2 C45 HO46
CONECT      O33    1 C31
CONECT      N30    3 C26  C31 HN30
CONECT      O29    2 C25 H451
CONECT      C16    4 O22  C11  O15  H16
CONECT      C11    4 C16  C12  O10  H11
CONECT      C12    4 C11  C13  O18  H12
CONECT      C13    4 C12  C14  O19  H13
CONECT      C14    4 C13  C20  O15  H14
CONECT      C20    4 C14  O21  H20 H20A
CONECT      O10    2 C11  C05
CONECT      O18    2 C12 HO18
CONECT      O19    2 C13 HO19
CONECT      O15    2 C16  C14
CONECT      O21    2 C20 HO21
CONECT      C05    4 O10  C04  O06  H05
CONECT      C04    4 C05  C03  O09  H04
CONECT      C03    4 C04  C02  O08  H03
CONECT      C02    4 C03  C01  O17  H02
CONECT      C01    4 C02  C07  O06  H01
CONECT      C07    4 C01  H07 H07A H07B
CONECT      O09    2 C04 HO09
CONECT      O08    2 C03 HO08
CONECT      O17    2 C02 HO17
CONECT      O06    2 C05  C01
CONECT      C35    4 O34  C40  O36  H35
CONECT      C40    4 C35  C39  O41  H40
CONECT      C39    4 C40  C38  O42  H39
CONECT      C38    4 C39  C37  O43  H38
CONECT      C37    4 C38  C44  O36  H37
CONECT      C44    4 C37 H44A  H44 H44B
CONECT      O41    2 C40 HO41
CONECT      O42    2 C39 HO42
CONECT      O43    2 C38 HO43
CONECT      O36    2 C35  C37
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H32A    1 C32
CONECT      H32    1 C32
CONECT     H32B    1 C32
CONECT     HO46    1 O46
CONECT     HN30    1 N30
CONECT     H451    1 O29
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HO21    1 O21
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT      H02    1 C02
CONECT      H01    1 C01
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT     HO09    1 O09
CONECT     HO08    1 O08
CONECT     HO17    1 O17
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H44A    1 C44
CONECT      H44    1 C44
CONECT     H44B    1 C44
CONECT     HO41    1 O41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
END   
HET    BCW             91
HETNAM     BCW 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-
HETNAM   2 BCW L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3
HETNAM   3 BCW )]-2-(ace  tylamino)-2-deoxy-alpha-D-glucopyranose
FORMUL      BCW    C26 H45 N1 O19

RESIDUE   BCX     17
CONECT      C      3 CC   O    OXT
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   CC   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      CC     4 C    CA   HC1  HC2
CONECT      SG     2 CB   HG
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    BCX             17
HETNAM     BCX (3R)-3-amino-4-sulfanylbutanoic acid
FORMUL      BCX    C4 H9 N1 O2 S1

RESIDUE   BCY     29
CONECT      N      3 C2   HN1  HN2
CONECT      N2     3 N3   C1   C8
CONECT      N3     3 N2   C4   C6
CONECT      O1     1 C1
CONECT      CB     4 C2   HB1  HB2  HB3
CONECT      C1     3 N2   O1   C2
CONECT      C2     4 N    CB   C1   C3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N3   C3   H41  H42
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N2   C7   C9   H8
CONECT      C9     3 C8   O2   H9
CONECT      O2     1 C9
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BCY             29
HETNAM     BCY CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE
FORMUL      BCY    C9 H15 N3 O2

RESIDUE   BCZ     51
CONECT      C2     4 N25  C3   C1   H21
CONECT      N25    3 C2   C26 H251
CONECT      C26    3 N25  N30  N27
CONECT      N30    2 C26 H301
CONECT      N27    3 C26 H271 H272
CONECT      C3     4 C2   C10  C4   H31
CONECT      C10    4 C3   C24  N11 H101
CONECT      C24    4 C10  C37  C36 H241
CONECT      C37    4 C24  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      C36    4 C24  C39 H361 H362
CONECT      C39    4 C36 H391 H392 H393
CONECT      N11    3 C10  C13 H111
CONECT      C13    3 N11  C15  O14
CONECT      C15    4 C13 H151 H152 H153
CONECT      O14    1 C13
CONECT      C4     4 C3   O9   C5   H41
CONECT      O9     2 C4  HO91
CONECT      C5     4 C4   C6   C1   H51
CONECT      C6     3 C5   O8   O7
CONECT      O8     1 C6
CONECT      O7     2 C6  HO71
CONECT      C1     4 C2   C5   H11  H12
CONECT      H21    1 C2
CONECT     H251    1 N25
CONECT     H301    1 N30
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H31    1 C3
CONECT     H101    1 C10
CONECT     H241    1 C24
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H111    1 N11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT     HO91    1 O9
CONECT      H51    1 C5
CONECT     HO71    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BCZ             51
HETSYN     BCZ BCX-1812
HETNAM     BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-C
HETNAM   2 BCZ YCLOPENTANECARBOXYLIC ACID
FORMUL      BCZ    C15 H28 N4 O4

RESIDUE   BD0     54
CONECT      C4     3 C6   C3   O5
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C2   CL9
CONECT      C10    3 C6   N12  O11
CONECT      N12    4 C10  C13  C16 H241
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C17    3 C16  C18  C30
CONECT      C20    3 C21  C19  C29
CONECT      C21    4 C20  N22  H21 H21A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C28    4 N22  C25  H28 H28A
CONECT      O1     2 C2   HO1
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O5     2 C4   HO5
CONECT      CL9    1 C8
CONECT      O11    1 C10
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C16    4 N12  C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N22    3 C21  C28  C23
CONECT      C23    4 C24  N22  H23 H23A
CONECT      C25    4 C24  C28  F26  F27
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C29    3 C20  C30  H29
CONECT      C30    3 C17  C29  H30
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H241    1 N12
END   
HET    BD0             54
HETSYN     BD0 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-
HETSYN   2 BD0 2-yl]benzyl}-3,3-difluoropyrrolidinium
HETNAM     BD0 (1S,2R)-1-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-2-{4
HETNAM   2 BD0 -[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl}pyrrolidin
HETNAM   3 BD0 ium
FORMUL      BD0    C22 H24 Cl1 F2 N2 O3 1+

RESIDUE   BD1     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C7
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   O4   O1   H7
CONECT      O1     2 C7   HA
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 O1
END   
HET    BD1             20
HETNAM     BD1 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
FORMUL      BD1    C7 H10 O3

RESIDUE   BD2     61
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C8   N13 H141 H142
CONECT      O9     2 C9   C15
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O22  C23
CONECT      O22    1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  O28
CONECT      O28    2 C28  H28
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O28
END   
HET    BD2             61
HETSYN     BD2 BALANOL ANALOG 2
HETNAM     BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZ
HETNAM   2 BD2 OYL)BENZOATE
FORMUL      BD2    C27 H26 N2 O6

RESIDUE   BD3     62
CONECT      C1     3 C2   C3   C14
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C7
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C5   O11  N8
CONECT      C12    3 N13  C10  H12
CONECT      N13    2 C12 HN13
CONECT      C15    4 C20  N16  C14  H15
CONECT      C17    3 C18  N16  O19
CONECT      C18    3 C17  C29  N26
CONECT      N22    3 C23  C20 HN22
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    3 C23  N25  H24
CONECT      C30    4 N26  H30 H30A H30B
CONECT      C31    4 C32  C33  C34  C28
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C31  H34 H34A H34B
CONECT      N25    2 C24 HN25
CONECT      C20    3 C15  N22  O21
CONECT      O21    1 C20
CONECT      N16    3 C15  C17 HN16
CONECT      O19    1 C17
CONECT      C29    3 C18  C28  H29
CONECT      C28    3 C31  C29  N27
CONECT      N27    2 C28  N26
CONECT      N26    3 C18  C30  N27
CONECT      C14    4 C1   C15  H14 H14A
CONECT      O11    2 C7   C10
CONECT      C10    3 C12  O11  N9
CONECT      N9     2 C10  N8
CONECT      N8     2 C7   N9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT     HN25    1 N25
CONECT     HN16    1 N16
CONECT      H29    1 C29
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    BD3             62
HETNAM     BD3 Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl
HETNAM   2 BD3 ]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-ox
HETNAM   3 BD3 adiazol-2-yl}-L-phenylalaninamide
FORMUL      BD3    C23 H28 N8 O3

RESIDUE   BD4     43
CONECT      O23    1 C20
CONECT      C20    3 O23  N21  C12
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  O24  C13
CONECT      O24    1 C22
CONECT      C13    3 C22  C12  C9
CONECT      C12    3 C20  C13  C11
CONECT      C11    3 C12  C15  C10
CONECT      C15    4 C11 H151 H152 H153
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C10  C9   N7
CONECT      C9     3 C13  C8   C5
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C14  C2
CONECT      C14    4 C1  H141 H142 H143
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   N7
CONECT      N7     3 C8   C4   C16
CONECT      C16    4 N7   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      H21    1 N21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    BD4             43
HETNAM     BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1
HETNAM   2 BD4 ,3(2H,6H)-DIONE
FORMUL      BD4    C19 H19 N3 O2

RESIDUE   BD5     81
CONECT      C43    3 C42  C38  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  O44  C40
CONECT      O44    2 C41 HO44
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C43  C39  C37
CONECT      C37    4 C38  C35  H37 H37A
CONECT      C35    4 C37  C36  N33  H35
CONECT      C36    3 C35  O45  O46
CONECT      O45    2 C36 H351
CONECT      O46    1 C36
CONECT      N33    3 C35  C32 HN33
CONECT      C32    3 N33  O34  C24
CONECT      O34    1 C32
CONECT      C24    4 C32  C25  N22  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      N22    3 C24  C21 HN22
CONECT      C21    3 N22  O23  C12
CONECT      O23    1 C21
CONECT      C12    4 C21  C13  N10  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  O20  C16
CONECT      O20    2 C17 HO20
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N10    3 C12  C9  HN10
CONECT      C9     3 N10  O11  O8
CONECT      O11    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C3   H7   H7A
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT     HO44    1 O44
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H35    1 C35
CONECT     HN33    1 N33
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     HN22    1 N22
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     HO20    1 O20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H351    1 O45
END   
HET    BD5             81
HETNAM     BD5 N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyro
HETNAM   2 BD5 sine
FORMUL      BD5    C35 H35 N3 O8

RESIDUE   BD6     85
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      NBC    3 C    OAF HNBC
CONECT      OAF    2 NBC HOAF
CONECT      N      3 CA   CBK  HN
CONECT      CBK    3 N    OAD  CBU
CONECT      OAD    1 CBK
CONECT      CBU    4 CBK  CAZ  NBV  HBU
CONECT      CAZ    4 CBU  CBN  HAZ HAZA
CONECT      CBN    3 CAZ  CAQ  CAR
CONECT      CAQ    3 CBN  CAK  HAQ
CONECT      CAK    3 CAQ  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAR    3 CBN  CAL  HAR
CONECT      NBV    3 CBU  CAA  CBL
CONECT      CAA    4 NBV  HAA HAAA HAAB
CONECT      CBL    3 NBV  OAE  CBT
CONECT      OAE    1 CBL
CONECT      CBT    4 CBL  CAY  NBD  HBT
CONECT      CAY    4 CBT  CBO  HAY HAYA
CONECT      CBO    3 CAY  CAV  NBB
CONECT      CAV    3 CBO  NBF  HAV
CONECT      NBF    2 CAV  CAS
CONECT      CAS    3 NBF  NBB  HAS
CONECT      NBB    3 CBO  CAS HNBB
CONECT      NBD    3 CBT  CBI HNBD
CONECT      CBI    3 NBD  OAB  OBH
CONECT      OAB    1 CBI
CONECT      OBH    2 CBI  CAX
CONECT      CAX    4 OBH  CBM  HAX HAXA
CONECT      CBM    3 CAX  CAO  CAP
CONECT      CAO    3 CBM  CAI  HAO
CONECT      CAI    3 CAO  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAP  HAJ
CONECT      CAP    3 CBM  CAJ  HAP
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT     HNBC    1 NBC
CONECT     HOAF    1 OAF
CONECT      HN     1 N
CONECT      HBU    1 CBU
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBT    1 CBT
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAV    1 CAV
CONECT      HAS    1 CAS
CONECT     HNBB    1 NBB
CONECT     HNBD    1 NBD
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAO    1 CAO
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
END   
HET    BD6             85
HETNAM     BD6 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala
HETNAM   2 BD6 nyl-N-hydroxy-L-tryptophanamide
FORMUL      BD6    C35 H37 N7 O6

RESIDUE   BD7     82
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      NBC    3 C    OAF HNBC
CONECT      OAF    2 NBC HOAF
CONECT      N      3 CA   CBJ  HN
CONECT      CBJ    3 N    OAD  CBS
CONECT      OAD    1 CBJ
CONECT      CBS    4 CBJ  CBA  NBT  HBS
CONECT      CBA    4 CBS  CBN HBAA HBAB
CONECT      CBN    3 CBA  CAP  CAQ
CONECT      CAP    3 CBN  CAL  HAP
CONECT      CAL    3 CAP  CAI  HAL
CONECT      CAI    3 CAL  CAM  HAI
CONECT      CAM    3 CAI  CAQ  HAM
CONECT      CAQ    3 CBN  CAM  HAQ
CONECT      NBT    3 CBS  CAA  CBK
CONECT      CAA    4 NBT  HAA HAAA HAAB
CONECT      CBK    3 NBT  OAE  CBR
CONECT      OAE    1 CBK
CONECT      CBR    4 CBK  CAZ  NBD  HBR
CONECT      CAZ    4 CBR  CBP  HAZ HAZA
CONECT      CBP    3 CAZ  CAW  NBB
CONECT      CAW    3 CBP  NBF  HAW
CONECT      NBF    2 CAW  CAV
CONECT      CAV    3 NBF  NBB  HAV
CONECT      NBB    3 CBP  CAV HNBB
CONECT      NBD    3 CBR  CBH HNBD
CONECT      CBH    3 NBD  OAB  OBG
CONECT      OAB    1 CBH
CONECT      OBG    2 CBH  CAX
CONECT      CAX    4 OBG  CBM  HAX HAXA
CONECT      CBM    3 CAX  CAN  CAO
CONECT      CAN    3 CBM  CAJ  HAN
CONECT      CAJ    3 CAN  CAH  HAJ
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAK    3 CAH  CAO  HAK
CONECT      CAO    3 CBM  CAK  HAO
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT     HNBC    1 NBC
CONECT     HOAF    1 OAF
CONECT      HN     1 N
CONECT      HBS    1 CBS
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBR    1 CBR
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HNBB    1 NBB
CONECT     HNBD    1 NBD
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
END   
HET    BD7             82
HETNAM     BD7 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala
HETNAM   2 BD7 nyl-N-hydroxy-L-tyrosinamide
FORMUL      BD7    C33 H36 N6 O7

RESIDUE   BD8    112
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAW    4 CAA  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBQ  HBE HBEA
CONECT      CBQ    3 CBE  OAC  NBM
CONECT      OAC    1 CBQ
CONECT      NBM    3 CBQ  CCA HNBM
CONECT      CCA    4 NBM  CBJ  CBS  HCA
CONECT      CBJ    4 CCA  CBY  HBJ HBJA
CONECT      CBY    3 CBJ  CAV  NBL
CONECT      CAV    3 CBY  NBP  HAV
CONECT      NBP    3 CAV  CAU HNBP
CONECT      CAU    3 NBP  NBL  HAU
CONECT      NBL    2 CBY  CAU
CONECT      CBS    3 CCA  OAE  N
CONECT      OAE    1 CBS
CONECT      N      3 CBS  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBF
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    NBO
CONECT      O      1 C
CONECT      NBO    3 C    CCB HNBO
CONECT      CCB    4 NBO  CBI  CBT  HCB
CONECT      CBI    4 CCB  CBW  HBI HBIA
CONECT      CBW    3 CBI  CAS  CAT
CONECT      CAS    3 CBW  CAQ  HAS
CONECT      CAQ    3 CAS  CBU  HAQ
CONECT      CBU    3 CAQ  OAG  CAR
CONECT      OAG    2 CBU HOAG
CONECT      CAR    3 CBU  CAT  HAR
CONECT      CAT    3 CBW  CAR  HAT
CONECT      CBT    3 CCB  OAF  NCC
CONECT      OAF    1 CBT
CONECT      NCC    3 CBT  CAB  CBG
CONECT      CAB    4 NCC  HAB HABA HABB
CONECT      CBG    4 NCC  CBF  HBG HBGA
CONECT      CBF    4 CBG  CBX HBFA HBFB
CONECT      CBX    3 CBF  CAP  NBK
CONECT      CAP    3 CBX  CAL  HAP
CONECT      CAL    3 CAP  CAI  HAL
CONECT      CAI    3 CAL  CAM  HAI
CONECT      CAM    3 CAI  NBK  HAM
CONECT      NBK    2 CBX  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HNBM    1 NBM
CONECT      HCA    1 CCA
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HAV    1 CAV
CONECT     HNBP    1 NBP
CONECT      HAU    1 CAU
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBF    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HNBO    1 NBO
CONECT      HCB    1 CCB
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HOAG    1 OAG
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
END   
HET    BD8            112
HETNAM     BD8 N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-py
HETNAM   2 BD8 ridin-2-ylethyl)-L-tyrosinamide
FORMUL      BD8    C43 H57 N7 O5

RESIDUE   BD9    109
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C1     4 C9   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   O1   N1
CONECT      O1     1 C8
CONECT      N1     3 C8   C12  HN1
CONECT      C12    4 N1   C27  C13  H12
CONECT      C27    4 C12  C28  H27 H27A
CONECT      C28    3 C27  C29  N7
CONECT      C29    3 C28  N6   H29
CONECT      N6     2 C29  C30
CONECT      C30    3 N6   N7   H30
CONECT      N7     3 C28  C30  HN7
CONECT      C13    3 C12  O2   N2
CONECT      O2     1 C13
CONECT      N2     3 C13  C14  HN2
CONECT      C14    4 N2   C31  C15  H14
CONECT      C31    4 C14  C32  H31 H31A
CONECT      C32    3 C31  C33  N9
CONECT      C33    3 C32  N8   H33
CONECT      N8     3 C33  C34  HN8
CONECT      C34    3 N8   N9   H34
CONECT      N9     2 C32  C34
CONECT      C15    3 C14  O3   N3
CONECT      O3     1 C15
CONECT      N3     3 C15  C16  HN3
CONECT      C16    4 N3   C17  C18  H16
CONECT      C17    4 C16  C38  H17 H17A
CONECT      C38    3 C17  C37  C39
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  O5   C40
CONECT      O5     2 C35  HO5
CONECT      C40    3 C35  C39  H40
CONECT      C39    3 C38  C40  H39
CONECT      C18    3 C16  O4   N4
CONECT      O4     1 C18
CONECT      N4     3 C18  C19  C20
CONECT      C19    4 N4   H19 H19A H19B
CONECT      C20    4 N4   C21  H20 H20A
CONECT      C21    4 C20  C24  H21 H21A
CONECT      C24    3 C21  C25  N5
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C22  H26
CONECT      C22    3 C26  C23  H22
CONECT      C23    3 C22  N5   H23
CONECT      N5     2 C24  C23
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HN7    1 N7
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      HN8    1 N8
CONECT      H34    1 C34
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      HO5    1 O5
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    BD9            109
HETNAM     BD9 N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridi
HETNAM   2 BD9 n-2-ylethyl)-L-tyrosinamide
FORMUL      BD9    C40 H55 N9 O5

RESIDUE   BDA    150
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12  H12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1B
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3B
CONECT      N3'    4 C3'  C7' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C7'    4 N3'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  C9A  C9B
CONECT      C9A    3 C8'  C1A  H9A
CONECT      C9B    3 C8'  C1C  H9B
CONECT      C1B    3 C2B  CK'  H1'
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C4B  CL'
CONECT      C5B    3 C4B  C6B  CK'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    1 C6B
CONECT      C7B    3 C6B  C8B  CI'
CONECT      C8B    3 C7B  O8'  C9'
CONECT      O8'    2 C8B HO8'
CONECT      C9'    3 C8B  CA'  CG'
CONECT      CA'    4 C9'  OA'  CB' H10'
CONECT      OA'    2 CA'  C1D
CONECT      CB'    4 CA'  CC' HL'1 HL'2
CONECT      CC'    4 CB'  OC'  CD'  CF'
CONECT      OC'    2 CC' H12'
CONECT      CD'    3 CC'  OD'  CE'
CONECT      OD'    1 CD'
CONECT      CE'    4 CD' HK'1 HK'2 HK'3
CONECT      CF'    4 CC'  CG' HJ'1 HJ'2
CONECT      CG'    3 C9'  CF'  CH'
CONECT      CH'    3 CG'  OH'  CI'
CONECT      OH'    2 CH' H17'
CONECT      CI'    3 C7B  CH'  CJ'
CONECT      CJ'    3 CI'  OJ'  CK'
CONECT      OJ'    1 CJ'
CONECT      CK'    3 C1B  C5B  CJ'
CONECT      CL'    4 O4B HI'1 HI'2 HI'3
CONECT      C1D    4 OA'  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  H2B  H2D
CONECT      C3D    4 C2D  N3D  C4D  H3D
CONECT      N3D    4 C3D  C7D  HNB  HND
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D HO4A
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  H6B  H6D  H6E
CONECT      C7D    4 N3D  C8D  H7B  H7D
CONECT      C8D    3 C7D  C1A  C1C
CONECT      C1A    3 C9A  C8D H9A'
CONECT      C1C    3 C9B  C8D H9B'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1B    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3B    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT     HO8'    1 O8'
CONECT     H10'    1 CA'
CONECT     HL'1    1 CB'
CONECT     HL'2    1 CB'
CONECT     H12'    1 OC'
CONECT     HK'1    1 CE'
CONECT     HK'2    1 CE'
CONECT     HK'3    1 CE'
CONECT     HJ'1    1 CF'
CONECT     HJ'2    1 CF'
CONECT     H17'    1 OH'
CONECT     HI'1    1 CL'
CONECT     HI'2    1 CL'
CONECT     HI'3    1 CL'
CONECT      H1D    1 C1D
CONECT      H2B    1 C2D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      HNB    1 N3D
CONECT      HND    1 N3D
CONECT      H4D    1 C4D
CONECT     HO4A    1 O4D
CONECT      H5D    1 C5D
CONECT      H6B    1 C6D
CONECT      H6D    1 C6D
CONECT      H6E    1 C6D
CONECT      H7B    1 C7D
CONECT      H7D    1 C7D
CONECT     H9A'    1 C1A
CONECT     H9B'    1 C1C
END   
HET    BDA            150
HETSYN     BDA WP631
HETNAM     BDA 4-METHYLBENZYL-N-BIS[DAUNOMYCIN]
FORMUL      BDA    C62 H66 N2 O20 2+

RESIDUE   BDB     30
CONECT      B1     3 OB1  OB2  CP1
CONECT      OB1    2 B1  HO11
CONECT      OB2    2 B1  HO21
CONECT      CP1    3 B1   CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CP5  CB1
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT      CB1    3 CP4  CB2  CB6
CONECT      CB2    3 CB1  CB3 HB21
CONECT      CB3    3 CB2  CB4 HB31
CONECT      CB4    3 CB3  CB5  B2
CONECT      CB5    3 CB4  CB6 HB51
CONECT      CB6    3 CB1  CB5 HB61
CONECT      B2     3 CB4  OH1  OH2
CONECT      OH1    2 B2  HH11
CONECT      OH2    2 B2  HH21
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
CONECT     HB21    1 CB2
CONECT     HB31    1 CB3
CONECT     HB51    1 CB5
CONECT     HB61    1 CB6
CONECT     HH11    1 OH1
CONECT     HH21    1 OH2
END   
HET    BDB             30
HETNAM     BDB 4,4'-BIPHENYLDIBORONIC ACID
FORMUL      BDB    C12 H12 B2 O4

RESIDUE   BDC    108
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C13  C11  N9
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C14    3 C5   C13  N10
CONECT      C13    3 C8   C9   C14
CONECT      C11    3 C9   C1   C12
CONECT      C12    3 C4   C11  N10
CONECT      N10    2 C14  C12
CONECT      N9     3 C9   CE1  H9
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      CE1    4 N9   CE2 HE11 HE12
CONECT      CE3    4 CE2  CE4 HE31 HE32
CONECT      CE2    4 CE1  CE3 HE21 HE22
CONECT      CE4    4 CE3  CF4 HE41 HE42
CONECT      ND1    3 CD1  CD2  HD1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      CF4    4 CE4  CF3 H4'1 H4'2
CONECT      CF3    4 CF4  CF2 H3'1 H3'2
CONECT      CF2    4 CF3  CF1 H2'1 H2'2
CONECT      CF1    4 CF2  N9' H1'1 H1'2
CONECT      N9'    3 CF1  C9'  H9'
CONECT      C5'    3 C6'  CE'  H5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  CD'  H8'
CONECT      C9'    3 N9'  CD'  CB'
CONECT      C1'    3 C2'  CB'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  CC'  CB1
CONECT      CE'    3 C5'  CD'  NA'
CONECT      CD'    3 C8'  C9'  CE'
CONECT      CB'    3 C9'  C1'  CC'
CONECT      CC'    3 C4'  CB'  NA'
CONECT      NA'    2 CE'  CC'
CONECT      CB1    3 C4'  O1X  NB1
CONECT      O1X    1 CB1
CONECT      NB1    3 CB1  CB2 HD1'
CONECT      CB2    4 NB1  CB3 H'21 H'22
CONECT      CB3    4 CB2  NB2 H'31 H'32
CONECT      NB2    3 CB3  CB7  CB8
CONECT      CB7    4 NB2 H'71 H'72 H'73
CONECT      CB8    4 NB2 H'81 H'82 H'83
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 N9
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE41    1 CE4
CONECT     HE42    1 CE4
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
CONECT     H4'1    1 CF4
CONECT     H4'2    1 CF4
CONECT     H3'1    1 CF3
CONECT     H3'2    1 CF3
CONECT     H2'1    1 CF2
CONECT     H2'2    1 CF2
CONECT     H1'1    1 CF1
CONECT     H1'2    1 CF1
CONECT      H9'    1 N9'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HD1'    1 NB1
CONECT     H'21    1 CB2
CONECT     H'22    1 CB2
CONECT     H'31    1 CB3
CONECT     H'32    1 CB3
CONECT     H'71    1 CB7
CONECT     H'72    1 CB7
CONECT     H'73    1 CB7
CONECT     H'81    1 CB8
CONECT     H'82    1 CB8
CONECT     H'83    1 CB8
END   
HET    BDC            108
HETSYN     BDC BIS-DACA
HETNAM     BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBO
HETNAM   2 BDC XAMIDE
FORMUL      BDC    C44 H54 N8 O2

RESIDUE   BDD     39
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  BR  H121 H122
CONECT      BR     1 C12
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    BDD             39
HETNAM     BDD BROMO-DODECANOL
FORMUL      BDD    C12 H25 Br1 O1

RESIDUE   BDE     30
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  NAB  HAA
CONECT      NAB    2 CAA  CAC
CONECT      CAC    3 NAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAD  OAU  NAH
CONECT      OAU    1 CAG
CONECT      NAH    3 CAG  NAI  HAH
CONECT      NAI    2 NAH  CAJ
CONECT      CAJ    3 NAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL BRAT  CAN
CONECT     BRAT    1 CAM
CONECT      CAN    3 CAM  OAS  CAO
CONECT      OAS    2 CAN  HAS
CONECT      CAO    3 CAN BRAR  CAP
CONECT     BRAR    1 CAO
CONECT      CAP    3 CAK  CAO  OAQ
CONECT      OAQ    2 CAP  HAQ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAH    1 NAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAS    1 OAS
CONECT      HAQ    1 OAQ
END   
HET    BDE             30
HETNAM     BDE N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NIC
HETNAM   2 BDE OTINOHYDRAZIDE
FORMUL      BDE    C13 H9 Br2 N3 O3

RESIDUE   BDF     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C2   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BDF             24
HETSYN     BDF beta-D-fructose; D-fructose; fructose
HETNAM     BDF beta-D-fructopyranose
FORMUL      BDF    C6 H12 O6

RESIDUE   BDG     26
CONECT      C5     4 O5   C4   C6   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    BDG             26
HETSYN     BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE; 2,6-di
HETSYN   2 BDG amino-2,6-dideoxy-alpha-D-glucose; 2,6-diamino-2,6-dide
HETSYN   3 BDG oxy-D-glucose; 2,6-diamino-2,6-dideoxy-glucose
HETNAM     BDG 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose
FORMUL      BDG    C6 H14 N2 O4

RESIDUE   BDH     33
CONECT      O1     2 C4   HO1
CONECT      O2     1 C4
CONECT      O3     1 C3
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C3   C5   HN2
CONECT      C1     4 N1   C2   C4   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O3   N2   C2
CONECT      C4     3 O1   O2   C1
CONECT      C5     4 N2   C7   CB   H5
CONECT      C7     3 O4   O5   C5
CONECT      CB     4 C5   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    BDH             33
HETNAM     BDH L-BETA-ASPARTYLHISTIDINE
FORMUL      BDH    C10 H14 N4 O5

RESIDUE   BDI     27
CONECT      N1     2 C1   C3
CONECT      C1     3 N1   C6   N2
CONECT      C6     4 C1   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      N2     3 C1   C2   HN2
CONECT      C2     3 N2   C4   C3
CONECT      C4     3 C2   N5   O3
CONECT      N5     3 C4   N4   HN5
CONECT      N4     3 N5   C5   HN4
CONECT      C5     3 N4   O1   C3
CONECT      O1     1 C5
CONECT      C3     3 N1   C2   C5
CONECT      O3     1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HN2    1 N2
CONECT      HN5    1 N5
CONECT      HN4    1 N4
END   
HET    BDI             27
HETNAM     BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIO
HETNAM   2 BDI NE
FORMUL      BDI    C9 H12 N4 O2

RESIDUE   BDJ     31
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   C3   H1
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     3 C1   C2   C6
CONECT      C3     4 N1   C2   C4   C5
CONECT      N3     2 C1   H2
CONECT      C4     4 C3   H3   H4   H5
CONECT      C5     4 C3   H6   H7   H8
CONECT      C6     4 N2   C7   H9   H10
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C7   C11  H14
CONECT      CL1    1 C11
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C12
END   
HET    BDJ             31
HETNAM     BDJ (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidi
HETNAM   2 BDJ n-4-one
FORMUL      BDJ    C12 H14 Cl1 N3 O1

RESIDUE   BDK     67
CONECT      C1     4 C2   C17  F1   F2
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  N3   H11
CONECT      C12    3 C13  N2   N3
CONECT      C13    3 C12  C14  S1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S1   H16
CONECT      C17    3 C1   N5   O4
CONECT      C18    4 C19  N5  H181 H182
CONECT      C19    4 C18  N6  H191 H192
CONECT      C20    4 C21  N6  H201 H202
CONECT      C21    4 C20  O5  H211 H212
CONECT      C22    4 C23  O5  H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C12
CONECT      N3     2 C11  C12
CONECT      N4     3 C10 HN41 HN42
CONECT      N5     3 C17  C18  HN5
CONECT      N6     3 C19  C20  C23
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 C17
CONECT      O5     2 C21  C22
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      S1     2 C13  C16
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN1    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
END   
HET    BDK             67
HETNAM     BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-Y
HETNAM   2 BDK L)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLIN
HETNAM   3 BDK O ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
FORMUL      BDK    C23 H30 F2 N6 O5 S1

RESIDUE   BDL     45
CONECT      O4     1 C15
CONECT      C15    3 O4   O3   C17
CONECT      O3     2 C15  HO3
CONECT      C17    4 C15  C16  N1   H17
CONECT      C16    4 C17  C14  H16 H16A
CONECT      C14    4 C16  C18  C13  H14
CONECT      C18    4 C14  H18 H18A H18B
CONECT      C13    4 C14  H13 H13A H13B
CONECT      N1     3 C17  S1   HN1
CONECT      S1     4 N1   O1   O2   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     3 S1   C5   C6
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C1   H4
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C1   C9   C8
CONECT      C9     3 C2   C12  H9
CONECT      C12    3 C9   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C2   C10  H8
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      HO3    1 O3
END   
HET    BDL             45
HETSYN     BDL (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid
HETNAM     BDL N-(biphenyl-4-ylsulfonyl)-D-leucine
FORMUL      BDL    C18 H21 N1 O4 S1

RESIDUE   BDM     55
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C15
CONECT      C11    3 C10 BR11  C12
CONECT     BR11    1 C11
CONECT      C12    3 C11  O12  C13
CONECT      O12    2 C12  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O12 H141 H142 H143
CONECT      C15    4 O10  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C21  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C22 H201 H202
CONECT      C21    3 C18  OXV  OXW
CONECT      OXV    1 C21
CONECT      OXW    1 C21
CONECT      C22    3 C20  OX5  OX6
CONECT      OX5    1 C22
CONECT      OX6    1 C22
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    BDM             55
HETNAM     BDM BRODIMOPRIM-4,6-DICARBOXYLATE
FORMUL      BDM    C20 H24 Br1 N4 O6 1-

RESIDUE   BDN     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N1   N2
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BDN             17
HETNAM     BDN BENZAMIDINE
FORMUL      BDN    C7 H8 N2

RESIDUE   BDO     40
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   C3   H1
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     3 C1   C2   C6
CONECT      C3     4 N1   C2   C4   C5
CONECT      N3     2 C1   H2
CONECT      C4     4 C3   C15  H3   H4
CONECT      C5     4 C3   H5   H6   H7
CONECT      C6     4 N2   C7   H8   H9
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C7   C11  H13
CONECT      C13    4 C15  H14  H15  H16
CONECT      C14    4 C15  H17  H18  H19
CONECT      C15    4 C4   C13  C14  H20
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      CL1    1 C11
END   
HET    BDO             40
HETNAM     BDO (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methyl
HETNAM   2 BDO propyl)imidazolidin-4-one
FORMUL      BDO    C15 H20 Cl1 N3 O1

RESIDUE   BDP     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O1     2 C1   HO1
CONECT      O6B    2 C6  HO6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO1    1 O1
CONECT     HO6B    1 O6B
END   
HET    BDP             23
HETSYN     BDP beta-D-glucuronic acid; D-glucuronic acid; glucuronic a
HETSYN   2 BDP cid
HETNAM     BDP beta-D-glucopyranuronic acid
FORMUL      BDP    C6 H10 O7

RESIDUE   BDQ     60
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C9
CONECT      O2     1 C22
CONECT      C3     3 C1   O1   N2
CONECT      N3     2 C2   HN3
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     3 C16  C22  HN4
CONECT      C5     4 C1   C6   H5   H5A
CONECT      N5     3 C17  C22  HN5
CONECT      C6     4 C5   C7   C8   H6
CONECT      N6     1 C24
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 N4   C13  H16 H16A
CONECT      C17    3 N5   C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  C21  H19
CONECT      C20    3 C18  C23  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 O2   N4   N5
CONECT      C23    3 C20  C21  C24
CONECT      C24    2 N6   C23
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    BDQ             60
HETNAM     BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-
HETNAM   2 BDQ methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
FORMUL      BDQ    C24 H28 N6 O2

RESIDUE   BDR     20
CONECT      C4     4 O4   C3   C5   H4
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    BDR             20
HETSYN     BDR beta-D-ribose; D-ribose; ribose; BETA-D-RIBOFURANOSYL
HETNAM     BDR beta-D-ribofuranose
FORMUL      BDR    C5 H10 O5

RESIDUE   BDS     46
CONECT      C1     4 C2   C5   C15 HC11
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2  HXT2
CONECT      C5     4 C1   C6  HC51 HC52
CONECT      C6     3 C5   C7   C14
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   O10  C13
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 C9   O12  C14
CONECT      C14    3 C6   C13 H141
CONECT      C15    4 C1   C16  C19 H151
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HXT1
CONECT      C19    4 C15  C20 H191 H192
CONECT      C20    3 C19  C21  C28
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    3 C23  O26  C28
CONECT      C28    3 C20  C27 H281
CONECT     HC11    1 C1
CONECT     HXT2    1 O4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     HXT1    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
END   
HET    BDS             46
HETNAM     BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
FORMUL      BDS    C20 H18 O8

RESIDUE   BDT     51
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 HO17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    BDT             51
HETSYN     BDT (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
HETNAM     BDT 5-beta-DIHYDROTESTOSTERONE
FORMUL      BDT    C19 H30 O2

RESIDUE   BDU     66
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CX2  CO2
CONECT      CO2    4 OX2 HO21 HO22 HO23
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C1G
CONECT      O12    1 C12
CONECT      C1G    3 C12  CD1  CD2
CONECT      CD1    3 C1G  CE1  HD1
CONECT      CE1    3 CD1  C1Z  HE1
CONECT      CD2    3 C1G  CE2  HD2
CONECT      CE2    3 CD2  C1Z  HE2
CONECT      C1Z    3 CE1  CE2  C2G
CONECT      C2G    3 C1Z  CY1  CY2
CONECT      CY1    3 C2G  CG1  HY1
CONECT      CY2    3 C2G  CG2  HY2
CONECT      CG1    3 CY1  C2Z  HG1
CONECT      CG2    3 CY2  C2Z  HG2
CONECT      C2Z    3 CG1  CG2  H2Z
CONECT      H1B    1 O1B
CONECT     HO21    1 CO2
CONECT     HO22    1 CO2
CONECT     HO23    1 CO2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      H2Z    1 C2Z
END   
HET    BDU             66
HETNAM     BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      BDU    C25 H30 N2 O9

RESIDUE   BDV     61
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C9
CONECT      O2     1 C20
CONECT      C3     3 C1   O1   N2
CONECT      N3     2 C2   HN3
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     3 C16  C20  HN4
CONECT      C5     4 C1   C6   H5   H5A
CONECT      N5     3 C17  C20  HN5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 N4   C13  H16 H16A
CONECT      C17    4 N5   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C21  H19 H19A
CONECT      C20    3 O2   N4   N5
CONECT      C21    4 C19  H21 H21A H21B
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    BDV             61
HETNAM     BDV 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylprop
HETNAM   2 BDV yl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
FORMUL      BDV    C21 H33 N5 O2

RESIDUE   BDW     88
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C7
CONECT      O2     1 C25
CONECT      C3     3 C1   O1   N2
CONECT      N3     2 C2   HN3
CONECT      C4     4 C1   C6   H4   H4A
CONECT      N4     3 C22  C23  C25
CONECT      C5     4 C1   C19  H5   H5A
CONECT      N5     3 C24  C25  HN5
CONECT      C6     4 C4   C14  C18  H6
CONECT      C7     4 N2   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C22
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C6   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C6   C17  H18 H18A
CONECT      C19    4 C5   C29  H19 H19A
CONECT      C22    4 N4   C11  H22 H22A
CONECT      C23    4 N4   C24  H23 H23A
CONECT      C24    4 N5   C23  C26  H24
CONECT      C25    3 O2   N4   N5
CONECT      C26    4 C24  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C19  C30  C34  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C29  C33  H34 H34A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    BDW             88
HETNAM     BDW (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexyl
HETNAM   2 BDW methyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4
HETNAM   3 BDW -propylimidazolidin-2-one
FORMUL      BDW    C32 H49 N5 O2

RESIDUE   BDX     56
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   C2   C19
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 C2   N2   C4   C11
CONECT      N3     2 C1   HN3
CONECT      C4     4 C3   C12  H4   H4A
CONECT      C5     4 C6   C10  C11  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C5   C9   H10 H10A
CONECT      C11    4 C3   C5   H11 H11A
CONECT      C12    4 C4   C13  H12 H12A
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    4 N1   H19 H19A H19B
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    BDX             56
HETNAM     BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-im
HETNAM   2 BDX ino-3-methylimidazolidin-4-one
FORMUL      BDX    C19 H33 N3 O1

RESIDUE   BDY     66
CONECT      N1     3 C2   HN1 HN1A
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   N6   C18
CONECT      C7     3 C2   N6   N8
CONECT      C10    3 C9   C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C21  O25  N26
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C2     3 N1   N3   C7
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 C10  N8   H9   H9A
CONECT      C11    3 C10  C13 CL12
CONECT     CL12    1 C11
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C10  C15 CL17
CONECT     CL17    1 C16
CONECT      C18    3 C5   C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C30
CONECT      C27    4 C28  N26  H27 H27A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 N26  C29  C31  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C36
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 N32  C35  H36 H36A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    BDY             66
HETNAM     BDY N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-y
HETNAM   2 BDY lmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-di
HETNAM   3 BDY amine
FORMUL      BDY    C27 H30 Cl2 N6 O1

RESIDUE   BDZ     91
CONECT      CAV    4 CAW  OBE  OBH  HAV
CONECT      CAW    4 CAV  CAX  NBD  HAW
CONECT      CAX    4 CAW  CAY  OBF  HAX
CONECT      CAY    4 CAX  CAZ  O1   HAY
CONECT      CAZ    4 CAY  CBA  OBH  HAZ
CONECT      CBA    4 CAZ  OBI  HBA HBAA
CONECT      CBB    3 CBC  NBD  OBJ
CONECT      CBC    4 CBB  HBC HBCA HBCB
CONECT      NBD    3 CAW  CBB HNBD
CONECT      OBE    2 CAV  H45
CONECT      OBF    2 CAX  CBK
CONECT      O1     2 CAY  C1
CONECT      OBH    2 CAV  CAZ
CONECT      OBI    2 CBA HOBI
CONECT      OBJ    1 CBB
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O2     2 C2   CAA
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      CAA    4 O2   CAB  OAJ  HAA
CONECT      CAB    4 CAA  CAC  OAG  HAB
CONECT      CAC    4 CAB  CAD  OAH  HAC
CONECT      CAD    4 CAC  CAE  OAI  HAD
CONECT      CAE    4 CAD  CAF  OAJ  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAB HOAG
CONECT      OAH    2 CAC HOAH
CONECT      OAI    2 CAD HOAI
CONECT      OAJ    2 CAA  CAE
CONECT      CBK    4 OBF  CBL  OBT  HBK
CONECT      CBL    4 CBK  CBM  OBQ  HBL
CONECT      CBM    4 CBL  CBN  OBR  HBM
CONECT      CBN    4 CBM  CBO  OBS  HBN
CONECT      CBO    4 CBN  CBP  OBT  HBO
CONECT      CBP    4 CBO  HBP HBPA HBPB
CONECT      OBQ    2 CBL HOBQ
CONECT      OBR    2 CBM HOBR
CONECT      OBS    2 CBN HOBS
CONECT      OBT    2 CBK  CBO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT     HNBD    1 NBD
CONECT      H45    1 OBE
CONECT     HOBI    1 OBI
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT     HBPB    1 CBP
CONECT     HOBQ    1 OBQ
CONECT     HOBR    1 OBR
CONECT     HOBS    1 OBS
END   
HET    BDZ             91
HETNAM     BDZ 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-
HETNAM   2 BDZ L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4
HETNAM   3 BDZ )]-2-(ace  tylamino)-2-deoxy-beta-D-glucopyranose
FORMUL      BDZ    C26 H45 N1 O19

RESIDUE   BE0     22
CONECT      N1     3 S1   CB1  CB2
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   N2
CONECT      O2     1 S1
CONECT      N2     3 S1   HN2 HN2A
CONECT      CB1    4 N1   CC1  HB1 HB1A
CONECT      CC1    4 CB1  CD1  HC1 HC1A
CONECT      CD1    4 CC1  CC2  HD1 HD1A
CONECT      CC2    4 CD1  CB2  HC2 HC2A
CONECT      CB2    4 N1   CC2  HB2 HB2A
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HC1    1 CC1
CONECT     HC1A    1 CC1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HC2    1 CC2
CONECT     HC2A    1 CC2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
END   
HET    BE0             22
HETNAM     BE0 piperidine-1-sulfonamide
FORMUL      BE0    C5 H12 N2 O2 S1

RESIDUE   BE1     21
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N
CONECT      C3     4 C4   N    H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O2     1 C2
CONECT      N      3 C2   C3   BR
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      BR     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    BE1             21
HETNAM     BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE
FORMUL      BE1    C4 H9 Br1 N1 O5 P1

RESIDUE   BE2     17
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C2  HN21 HN22
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BE2             17
HETNAM     BE2 2-AMINOBENZOIC ACID
FORMUL      BE2    C7 H7 N1 O2

RESIDUE   BE3     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  F50
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  F49
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C09
CONECT      F50    1 C05
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE3             88
HETSYN     BE3 INHIBITOR BEA403
HETNAM     BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND
HETNAM   2 BE3 AN-2-OL]
FORMUL      BE3    C38 H38 F2 N2 O8

RESIDUE   BE4     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  F50
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  F49
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C10
CONECT      F50    1 C04
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE4             88
HETSYN     BE4 INHIBITOR BEA403
HETNAM     BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE4 DROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE4 -YL]HEXAN EDIAMIDE
FORMUL      BE4    C38 H36 F4 N2 O8

RESIDUE   BE5     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  F50
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  F49
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C09
CONECT      F50    1 C05
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE5             88
HETSYN     BE5 HIV-1 INHIBITOR
HETNAM     BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE5 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE5 -YL]HEXAN EDIAMIDE
FORMUL      BE5    C38 H36 F4 N2 O8

RESIDUE   BE6     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  F50
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  F49
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C11
CONECT      F50    1 C03
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE6             88
HETSYN     BE6 HIV-1 INHIBITOR
HETNAM     BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE6 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE6 -YL]HEXANEDIAMIDE
FORMUL      BE6    C38 H36 F4 N2 O8

RESIDUE   BE7     16
CONECT      C1     3 C2   O9   O8
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   HG
CONECT      C6     3 C5   C7   H6
CONECT      O9     2 C1   HO9
CONECT      O8     1 C1
CONECT      C7     3 C2   C6   H7
CONECT      HG     2 C5   CL1
CONECT      CL1    1 HG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H7     1 C7
END   
HET    BE7             16
HETSYN     BE7 P-CHLOROMERCURIBENZOIC ACID
HETNAM     BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY
FORMUL      BE7    C7 H5 Cl1 Hg1 O2

RESIDUE   BE8     97
CONECT      C1     3 O2   N3   N16
CONECT      C6     4 C7   C8   C9   C4
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C11    4 N10  H11 H11A H11B
CONECT      O2     1 C1
CONECT      C4     4 C6   C5   N3   H4
CONECT      C15    4 S12  H15 H15A H15B
CONECT      C5     4 C4   N10  H5   H5A
CONECT      N3     3 C1   C4   HN3
CONECT      N10    3 C11  C5   S12
CONECT      S12    4 C15  N10  O13  O14
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N16    3 C1   C17 HN16
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    4 C17  C19  C20  C21
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C26
CONECT      C25    4 N24  C28  H25 H25A
CONECT      C26    4 N24  C27  C32  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C25  C27  C29  H28
CONECT      C29    4 C27  C28  C30  C31
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    3 C26  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35 HN34
CONECT      C35    4 N34  B36  C37  H35
CONECT      B36    3 C35  O42  O43
CONECT      C37    4 C35  C38  H37 H37A
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38  C41  H39 H39A
CONECT      C40    4 C38  C41  H40 H40A
CONECT      C41    4 C39  C40  H41 H41A
CONECT      O42    2 B36 HO42
CONECT      O43    2 B36 HO43
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H4     1 C4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN3    1 N3
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HN34    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
END   
HET    BE8             97
HETNAM     BE8 [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dime
HETNAM   2 BE8 thyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carb
HETNAM   3 BE8 amoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.
HETNAM   4 BE8 0]hex-2-yl]carbonyl}amino)ethyl]boronic acid
FORMUL      BE8    C29 H54 B1 N5 O7 S1

RESIDUE   BE9     34
CONECT      C4     3 C5   C3   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 O7   N14  N9
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      O7     2 C4   C8
CONECT      N14    3 C8   C15  C19
CONECT      C19    4 N14  C18  H19 H19A
CONECT      C18    4 C19  O17  H18 H18A
CONECT      O17    2 C18  C16
CONECT      C16    4 C15  O17  H16 H16A
CONECT      N9     2 C8   S10
CONECT      S10    4 N9   N13  O12  O11
CONECT      N13    3 S10 HN13 HN1A
CONECT      O12    1 S10
CONECT      O11    1 S10
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H1     1 C1
END   
HET    BE9             34
HETNAM     BE9 phenyl N-sulfamoylmorpholine-4-carboximidoate
FORMUL      BE9    C11 H15 N3 O4 S1

RESIDUE   BEA     21
CONECT      C1     3 C2   C3   C8
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   S
CONECT      C7     3 N1   N3   S
CONECT      C8     3 C1   C6   N1
CONECT      C9     3 N1   N2   H9
CONECT      N1     3 C7   C8   C9
CONECT      N2     2 C9   N3
CONECT      N3     3 C7   N2   HN3
CONECT      S      2 C6   C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      HN3    1 N3
END   
HET    BEA             21
HETSYN     BEA TRICYCLAZOLE
HETNAM     BEA 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE
FORMUL      BEA    C9 H8 N3 S1 1+

RESIDUE   BEB     88
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C9
CONECT      C9     4 O31  C7   C10  H9
CONECT      C7     4 C9   C5   O8   H7
CONECT      C5     4 C7   C4   O6   H5
CONECT      C4     4 C5   C2   O21  H4
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C41  HN1
CONECT      O21    2 C4   C22
CONECT      C22    4 C23  O21 H221 H222
CONECT      O6     2 C5   HO6
CONECT      O8     2 C7   HO8
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C49  H41
CONECT      C42    3 C41  C47  C43
CONECT      C47    3 C42  C46  C48
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C49    4 C41  O50  C48  H49
CONECT      O50    2 C49  H50
CONECT      C46    3 C47  C45  H46
CONECT      C48    4 C47  C49 H481 H482
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H49    1 C49
CONECT      H50    1 O50
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BEB             88
HETSYN     BEB INHIBITOR BEA369
HETNAM     BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
FORMUL      BEB    C38 H40 N2 O8

RESIDUE   BEC     89
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C9
CONECT      C9     4 O31  C7   C10  H9
CONECT      C7     4 C9   C5   O8   H7
CONECT      C5     4 C7   C4   O6   H5
CONECT      C4     4 C5   C2   O21  H4
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C41  HN1
CONECT      O21    2 C4   C22
CONECT      C22    4 C23  O21 H221 H222
CONECT      O6     2 C5   HO6
CONECT      O8     2 C7   HO8
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      O46    1 C45
CONECT      N47    3 C45  C48  H47
CONECT      C48    4 N47 H481 H482 H483
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    BEC             89
HETSYN     BEC INHIBITOR BEA388
HETNAM     BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[D
HETNAM   2 BEC IBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE
FORMUL      BEC    C35 H43 N3 O8

RESIDUE   BED     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  F49
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F50
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C06
CONECT      F50    1 C08
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BED             88
HETSYN     BED INHIBITOR BEA403
HETNAM     BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND
HETNAM   2 BED AN-2-OL]
FORMUL      BED    C38 H38 F2 N2 O8

RESIDUE   BEE    104
CONECT      C1     3 C2   C6   C31
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C48
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C52
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28 H291 H292 H293
CONECT      O30    2 C18  C31
CONECT      C31    4 C1   O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43 H441 H442 H443
CONECT      S45    2 C46  C49
CONECT      C46    3 S45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C4   C47  C49
CONECT      C49    3 S45  C48  H49
CONECT      S50    2 C51  C54
CONECT      C51    3 S50  C52  H51
CONECT      C52    3 C10  C51  C53
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 S50  C53  H54
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    BEE            104
HETSYN     BEE INHIBITOR BEA409
HETNAM     BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VA
HETNAM   2 BEE LYL-AMIDO-METHANE]
FORMUL      BEE    C40 H50 N4 O8 S2

RESIDUE   BEF      4
CONECT      BE     3 F1   F2   F3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
END   
HET    BEF              4
HETNAM     BEF BERYLLIUM TRIFLUORIDE ION
FORMUL      BEF    Be1 F3 1-

RESIDUE   BEG     87
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C07  C11 H121
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C23    4 C01  O22 H231 H232
CONECT      O22    2 C23  C18
CONECT      C15    4 O14  C16  C25 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O24  C18 H171
CONECT      O24    2 C17 H241
CONECT      C18    4 O22  C17  C19 H181
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C38 H211
CONECT      C25    3 C15  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28 H271
CONECT      C28    4 N27  C29  C34 H281
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C29  C36  C37
CONECT      C31    3 C29  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C36 H331
CONECT      C34    4 C28  O35  C37 H341
CONECT      O35    2 C34 H351
CONECT      C36    3 C30  C33 H361
CONECT      C37    4 C30  C34 H371 H372
CONECT      C38    4 N21  C39  C44 H381
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C39  C46  C47
CONECT      C41    3 C39  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C46 H431
CONECT      C44    4 C38  O45  C47 H441
CONECT      O45    2 C44 H451
CONECT      C46    3 C40  C43 H461
CONECT      C47    4 C40  C44 H471 H472
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H241    1 O24
CONECT     H181    1 C18
CONECT     H211    1 N21
CONECT     H271    1 N27
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 O35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 O45
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    BEG             87
HETSYN     BEG INHIBITOR BEA425
HETNAM     BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDR
HETNAM   2 BEG OXY-INDAN-1-YL)-AMIDE]
FORMUL      BEG    C38 H40 N2 O7

RESIDUE   BEH     83
CONECT      C01    4 O02  C03  C31 H011
CONECT      O02    2 C01 H021
CONECT      C03    4 C01  O04  C12 H031
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06 H051 H052
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C12    3 C03  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 H141
CONECT      C15    4 N14  C16  C23 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C15  C22  O24 H231
CONECT      O24    2 C23 H241
CONECT      C31    4 C01  O32  C33 H311
CONECT      O32    2 C31 H321
CONECT      C33    4 C31  O34  C42 H331
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      C42    3 C33  O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42  C45 H441
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C46  C50 H511
CONECT     H011    1 C01
CONECT     H021    1 O02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 O24
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H511    1 C51
END   
HET    BEH             83
HETSYN     BEH INHIBITOR BEA435
HETNAM     BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAM
HETNAM   2 BEH IDE (2-HYDROXY-INDAN-1-YL)-AMIDE
FORMUL      BEH    C36 H38 N2 O7

RESIDUE   BEI     96
CONECT      C34    3 C35  C39  C33
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      C40    3 C41  C45  C30
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C30    4 C40  O29 H301 H302
CONECT      O29    2 C30  C5
CONECT      C5     4 O29  C4   C6   H5
CONECT      C4     4 C5   C3   O28  H4
CONECT      C3     4 C4   C2   O27  H3
CONECT      C2     4 C3   C1   O32  H2
CONECT      C1     3 C2   O17  N18
CONECT      O17    1 C1
CONECT      N18    3 C1   C19  H18
CONECT      C19    4 N18  C20  C23  H19
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C46 H221 H222
CONECT      C46    4 C22 H461 H462 H463
CONECT      C23    3 C19  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    4 N25 H261 H262 H263
CONECT      O32    2 C2   C33
CONECT      C33    4 C34  O32 H331 H332
CONECT      O27    2 C3   H27
CONECT      O28    2 C4   H28
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H8
CONECT      C9     4 N8   C10  C13  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10  C47 H121 H122
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    3 C9   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15 H161 H162 H163
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H27    1 O27
CONECT      H28    1 O28
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    BEI             96
HETSYN     BEI INHIBITOR BEA322
HETNAM     BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-MET
HETNAM   2 BEI HANE]
FORMUL      BEI    C34 H50 N4 O8

RESIDUE   BEJ    108
CONECT      C01    3 C02  C06  C31
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C45
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  H6
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  C51
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28 H291 H292 H293
CONECT      O30    2 C18  C31
CONECT      C31    4 C01  O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43 H441 H442 H443
CONECT      C45    3 C04  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 C45  N49  H50
CONECT      C51    3 C10  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  N55  H54
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H56
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
END   
HET    BEJ            108
HETSYN     BEJ INHIBITOR BEA428
HETNAM     BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VAL
HETNAM   2 BEJ YL-AMIDO-METHANE]
FORMUL      BEJ    C42 H52 N6 O8

RESIDUE   BEK     20
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   F3   C4
CONECT      C7     3 C2   F7   C6
CONECT      F3     1 C3
CONECT      F7     1 C7
CONECT      C4     3 C3   C5   F4
CONECT      C6     3 C7   C5   F6
CONECT      C5     3 C4   C6   O5
CONECT      F4     1 C4
CONECT      F6     1 C6
CONECT      O5     2 C5   C8
CONECT      C8     4 O5   H81  H82  H83
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BEK             20
HETNAM     BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE
FORMUL      BEK    C8 H5 F4 N1 O2

RESIDUE   BEL     41
CONECT      O1     1 N1
CONECT      N1     3 O1   O2   C1
CONECT      O2     1 N1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   C7   C9
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   BR1  H81  H82
CONECT      BR1    1 C8
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   BR2 H101 H102
CONECT      BR2    1 C10
CONECT      C11    3 C4   O3   N3
CONECT      O3     1 C11
CONECT      N3     3 C11  C12  HN3
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  O4   C14
CONECT      O4     1 C13
CONECT      C14    3 C13  O5   H14
CONECT      O5     1 C14
CONECT      N4     3 C3   O6   O7
CONECT      O6     1 N4
CONECT      O7     1 N4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
END   
HET    BEL             41
HETNAM     BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPR
HETNAM   2 BEL OPYL)BENZAMIDE
FORMUL      BEL    C14 H14 Br2 N4 O7

RESIDUE   BEM     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6B  O6A
CONECT      O6B    2 C6  HO6B
CONECT      O6A    1 C6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     HO6B    1 O6B
END   
HET    BEM             23
HETSYN     BEM beta-D-mannuronic acid; D-mannuronic acid; mannuronic a
HETSYN   2 BEM cid; (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbo
HETSYN   3 BEM xylic acid
HETNAM     BEM beta-D-mannopyranuronic acid
FORMUL      BEM    C6 H10 O7

RESIDUE   BEN     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N1   N2
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BEN             17
HETNAM     BEN BENZAMIDINE
FORMUL      BEN    C7 H8 N2

RESIDUE   BEO     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BEO             12
HETNAM     BEO BUTENOIC ACID
FORMUL      BEO    C4 H6 O2

RESIDUE   BEP     61
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   N2   H21
CONECT      C3     4 C2   N3   H31  H32
CONECT      O1     2 C1   C4
CONECT      N2     3 C2   C8   C11
CONECT      N3     3 C3   C12  C19
CONECT      C4     4 O1   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H51
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N2   C10 H111 H112
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      C19    3 N3   C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    BEP             61
HETSYN     BEP BEPRIDIL
HETNAM     BEP 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE
FORMUL      BEP    C24 H34 N2 O1

RESIDUE   BEQ     62
CONECT      N1     4 CB   CG   CD   C1
CONECT      CB     4 N1   HB1  HB2  HB3
CONECT      CG     4 N1   HG1  HG2  HG3
CONECT      CD     4 N1   CE   HD1  HD2
CONECT      CE     3 CD   OE1  OE2
CONECT      OE1    1 CE
CONECT      OE2    1 CE
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   HN2
CONECT      C4     3 N2   O    C5
CONECT      O      1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    BEQ             62
HETSYN     BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE; CO
HETSYN   2 BEQ COAMIDOPROPYLBETAINE
HETNAM     BEQ N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-
HETNAM   2 BEQ 1-PROPANAMINIUM INNER SALT
FORMUL      BEQ    C19 H38 N2 O3

RESIDUE   BER     43
CONECT      C1     3 C2   N1   C3
CONECT      C2     3 C1   C4   C5
CONECT      N1     3 C1   C6   C7
CONECT      C3     3 C1   C8   H31
CONECT      C4     3 C2   C9   C10
CONECT      C5     3 C2   C11  H51
CONECT      C6     3 N1   C12  H61
CONECT      C7     4 N1   C10  H71  H72
CONECT      C8     3 C3   C12  C13
CONECT      C9     3 C4   C14  H91
CONECT      C10    4 C4   C7  H101 H102
CONECT      C11    3 C5   C14  O1
CONECT      C12    3 C6   C8   C15
CONECT      C13    3 C8   C16 H131
CONECT      C14    3 C9   C11  O2
CONECT      O1     2 C11  C17
CONECT      C15    3 C12  C18  O3
CONECT      C16    3 C13  C18 H161
CONECT      O2     2 C14  C17
CONECT      C17    4 O1   O2  H171 H172
CONECT      C18    3 C15  C16  O4
CONECT      O3     2 C15  C19
CONECT      O4     2 C18  C20
CONECT      C19    4 O3  H191 H192 H193
CONECT      C20    4 O4  H201 H202 H203
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BER             43
HETNAM     BER BERBERINE
FORMUL      BER    C20 H18 N1 O4 1+

RESIDUE   BES     46
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     4 N2   C6   C2   H1
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O3   N1
CONECT      O3     1 C3
CONECT      N1     3 C3   C4   HN
CONECT      C4     4 N1   C13  C5   H4
CONECT      C13    4 C4   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C5     3 C4   O1   O4
CONECT      O1     2 C5   HO1
CONECT      O4     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N1
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO1    1 O1
END   
HET    BES             46
HETSYN     BES BESTATIN
HETNAM     BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PE
HETNAM   2 BES NTANOIC ACID
FORMUL      BES    C16 H24 N2 O4

RESIDUE   BET     20
CONECT      N      4 CA   C1   C2   C3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C3     4 N    H31  H32  H33
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    BET             20
HETNAM     BET TRIMETHYL GLYCINE
FORMUL      BET    C5 H12 N1 O2 1+

RESIDUE   BEU     31
CONECT      C'     4 O1'  C1  H'C1 H'C2
CONECT      O1'    2 C'   H1'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4   C4'  HA
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C1   C5   O4   H6
CONECT      O4     2 C6   HC
CONECT     H'C1    1 C'
CONECT     H'C2    1 C'
CONECT      H1'    1 O1'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      H4     1 C4
CONECT      HA     1 N4
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HB     1 O5
CONECT      HC     1 O4
END   
HET    BEU             31
HETSYN     BEU 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE
HETNAM     BEU N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL
HETNAM   2 BEU )CYCLOHEX-3-EN-1-YL]ACETAMIDE
FORMUL      BEU    C9 H16 N2 O4

RESIDUE   BEV     17
CONECT      N1     3 S2   HN1 HN1A
CONECT      C6     3 N5   N7   S10
CONECT      C8     4 N7   C9   H8   H8A
CONECT      S2     4 N1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     2 C6   S2
CONECT      N7     3 C6   C8   HN7
CONECT      C9     4 C8   S10  H9   H9A
CONECT      S10    2 C6   C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    BEV             17
HETNAM     BEV N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide
FORMUL      BEV    C3 H7 N3 O2 S2

RESIDUE   BEW     14
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      N2     3 O8   C3   C1
CONECT      O8     2 N2   HO8
CONECT      C3     3 C4   N2   H3
CONECT      C1     3 C6   N2   S7
CONECT      S7     2 C1   HS7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      HS7    1 S7
END   
HET    BEW             14
HETNAM     BEW 1-hydroxy-2-sulfanylpyridinium
FORMUL      BEW    C5 H6 N1 O1 S1 1+

RESIDUE   BEX     43
CONECT      C4     3 C5   N11  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   O9
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C19  C23  H24
CONECT      O7     2 C8   C1
CONECT      C1     3 C6   O7   C2
CONECT      O9     2 C6   C10
CONECT      N11    3 C4   C12 HN11
CONECT      C12    4 N11  N13  O18  H12
CONECT      N13    3 C12  S14 HN13
CONECT      S14    4 N13  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      O18    2 C12  C19
CONECT      C19    3 C20  C24  O18
CONECT      C23    3 C22  C24  H23
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H23    1 C23
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    BEX             43
HETNAM     BEX N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulf
HETNAM   2 BEX amide
FORMUL      BEX    C15 H19 N3 O5 S1

RESIDUE   BEY     49
CONECT      O3     2 P    H23
CONECT      P      4 O3   O4   C19  C17
CONECT      O4     1 P
CONECT      C19    4 P    C18  N    H19
CONECT      C18    4 C19  C15  H18 H18A
CONECT      C15    4 C18  C16  H15 H15A
CONECT      C16    3 C15  C10  C13
CONECT      C10    3 C16  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C16  C14  H13
CONECT      N      3 C19  HN   HNA
CONECT      C17    4 P    C8   H17 H17A
CONECT      C8     4 C17  C9   C7   H8
CONECT      C9     3 C8   O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   H24
CONECT      C7     4 C8   C1   H7   H7A
CONECT      C1     3 C7   C2   C5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C5   H6
CONECT      C5     3 C1   C6   H5
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
xxCONECT      H23    1 O3
CONECT      H24    1 O1
END   
HET    BEY             49
HETNAM     BEY (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosp
HETNAM   2 BEY horyl]-2-benzylpropanoic acid
FORMUL      BEY    C19 H24 N1 O4 P1

RESIDUE   BEZ     15
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BEZ             15
HETNAM     BEZ BENZOIC ACID
FORMUL      BEZ    C7 H6 O2

RESIDUE   BF0     65
CONECT      CBF    4 CBG  CBE  H1   H2
CONECT      CBG    4 CBF  CBE  H3   H4
CONECT      CBE    4 CBF  CBG  CBD  H5
CONECT      CBD    4 CBE  NAJ  H6   H7
CONECT      NAJ    3 CBD  CAK  CAI
CONECT      CAK    4 NAJ  CAL  H9   H10
CONECT      CAL    4 CAK  CAM  H11  H12
CONECT      CAM    4 CAL  CBC  CAN  CAR
CONECT      CBC    3 CAM  CAB  CAG
CONECT      CAN    4 CAM  OAA  CAO  H13
CONECT      OAA    2 CAN  CAB
CONECT      CAB    3 CBC  OAA  CAC
CONECT      CAC    3 CAB  OAD  CAE
CONECT      OAD    2 CAC  H14
CONECT      CAE    3 CAC  CAF  H15
CONECT      CAF    3 CAE  CAG  H16
CONECT      CAG    3 CBC  CAF  CAH
CONECT      CAH    4 CAG  CAI  H17  H18
CONECT      CAI    4 NAJ  CAH  CAR  H19
CONECT      CAR    4 CAM  CAI  OAS  CAQ
CONECT      OAS    2 CAR  H20
CONECT      CAQ    4 CAR  CAP  H21  H22
CONECT      CAP    4 CAQ  CAO  H23  H24
CONECT      CAO    4 CAN  CAP  NAT  H25
CONECT      NAT    3 CAO  CAU  H26
CONECT      CAU    3 NAT  OAV  CAW
CONECT      OAV    1 CAU
CONECT      CAW    4 CAU  CAX  H27  H28
CONECT      CAX    4 CAW  CAY  H29  H30
CONECT      CAY    3 CAX  OAZ  OBA
CONECT      OAZ    1 CAY
CONECT      OBA    2 CAY  CBB
CONECT      CBB    4 OBA  H31  H32  H33
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBG
CONECT      H4     1 CBG
CONECT      H5     1 CBE
CONECT      H6     1 CBD
CONECT      H7     1 CBD
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 OAD
CONECT      H15    1 CAE
CONECT      H16    1 CAF
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAI
CONECT      H20    1 OAS
CONECT      H21    1 CAQ
CONECT      H22    1 CAQ
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAO
CONECT      H26    1 NAT
CONECT      H27    1 CAW
CONECT      H28    1 CAW
CONECT      H29    1 CAX
CONECT      H30    1 CAX
CONECT      H31    1 CBB
CONECT      H32    1 CBB
CONECT      H33    1 CBB
END   
HET    BF0             65
HETSYN     BF0 beta-funaltrexamine, bound form
HETNAM     BF0 methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-d
HETNAM   2 BF0 ihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate
FORMUL      BF0    C25 H32 N2 O6

RESIDUE   BF2      3
CONECT      BE     2 F1   F2
CONECT      F1     1 BE
CONECT      F2     1 BE
END   
HET    BF2              3
HETNAM     BF2 BERYLLIUM DIFLUORIDE
FORMUL      BF2    Be1 F2

RESIDUE   BF3     31
CONECT      OAA    1 CAR
CONECT      OAB    1 CAS
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAN HOAD
CONECT      FAE    1 CAP
CONECT      CLA    1 CAO
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAI    3 CAK  CAM  HAI
CONECT      CAJ    3 CAG  CAQ  HAJ
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAL    4 CAQ  NAV  HAL HALA
CONECT      CAM    3 OAC  CAI  CAN
CONECT      CAN    3 OAD  CAM  CAU
CONECT      CAO    3 CLA  CAH  CAP
CONECT      CAP    3 FAE  CAO  CAQ
CONECT      CAQ    3 CAJ  CAL  CAP
CONECT      CAR    3 OAA  CAT  NAV
CONECT      CAS    3 OAB  CAU  NAV
CONECT      CAT    3 CAK  CAR  CAU
CONECT      CAU    3 CAN  CAS  CAT
CONECT      NAV    3 CAL  CAR  CAS
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    BF3             31
HETNAM     BF3 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-
HETNAM   2 BF3 1,3(2H)-dione
FORMUL      BF3    C15 H9 Cl1 F1 N1 O4

RESIDUE   BF4      5
CONECT      BE     4 F1   F2   F3   F4
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      F4     1 BE
END   
HET    BF4              5
HETNAM     BF4 BERYLLIUM TETRAFLUORIDE ION
FORMUL      BF4    Be1 F4 2-

RESIDUE   BF5     46
CONECT      C1     3 F1   C2   C4
CONECT      F1     1 C1
CONECT      N1     3 C2   C13  C16
CONECT      O1     2 C3   C5
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 C6   C9   C10
CONECT      O2     2 C12  HO2
CONECT      C3     3 O1   C2   C9
CONECT      N3     3 N4   C14  C15
CONECT      O3     1 C17
CONECT      C4     4 C1   C8   H4   H4A
CONECT      N4     3 N3   HN4 HN4A
CONECT      O4     1 C17
CONECT      C5     4 O1   C6   H5   H5A
CONECT      C6     4 N2   C5   C7   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 C4   C9   C12
CONECT      C9     3 N2   C3   C8
CONECT      C10    3 N2   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 O2   C8   C11
CONECT      C13    4 N1   C14  H13 H13A
CONECT      C14    4 N3   C13  H14 H14A
CONECT      C15    4 N3   C16  H15 H15A
CONECT      C16    4 N1   C15  H16 H16A
CONECT      C17    3 O3   O4   C11
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    BF5             46
HETNAM     BF5 (3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-ME
HETNAM   2 BF5 THYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-C
HETNAM   3 BF5 ARBOXYLATE
FORMUL      BF5    C17 H20 F1 N4 O4

RESIDUE   BF6     44
CONECT      CB2    3 CG2  CA2  H1
CONECT      CA3    4 C3   N3   H3   H4
CONECT      C3     3 CA3  O3   OXT
CONECT      CA1    4 C1   N1   H5   H6
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  H8
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  CZ   O08
CONECT      CZ     3 C07  CE2  CE1
CONECT      CE2    3 CZ   CD2  H12
CONECT      CD2    3 CE2  CG2  H13
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CD1    3 CG2  CE1  H14
CONECT      CE1    3 CZ   CD1  H15
CONECT      CA2    3 CB2  C2   N2
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  N3   O2
CONECT      N2     2 CA2  C1
CONECT      N3     3 CA3  C1   C2
CONECT      N1     3 CA1  H17  H18
CONECT      O08    1 C07
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      H1     1 CB2
CONECT      H3     1 CA3
CONECT      H4     1 CA3
CONECT      H5     1 CA1
CONECT      H6     1 CA1
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 CE2
CONECT      H13    1 CD2
CONECT      H14    1 CD1
CONECT      H15    1 CE1
CONECT      H17    1 N1
CONECT      H18    1 N1
CONECT      HXT    1 OXT
END   
HET    BF6             44
HETSYN     BF6 PEPTIDE DERIVED CHROMOPHORE
HETNAM     BF6 [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]met
HETNAM   2 BF6 hylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic aci
HETNAM   3 BF6 d
FORMUL      BF6    C20 H17 N3 O4

RESIDUE   BF7     23
CONECT      N      3 CA   H1   H3
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  BR
CONECT      BR     1 CZ
CONECT      O1     2 C    H4
CONECT      H1     1 N
CONECT      H3     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H4     1 O1
END   
HET    BF7             23
HETNAM     BF7 4-bromo-D-phenylalanine
FORMUL      BF7    C9 H10 Br1 N1 O2

RESIDUE   BF8     10
CONECT      O      2 FE5  NI
CONECT      S1     3 FE3  FE4  NI
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     3 FE1  FE4  FE5
CONECT      S4     3 FE1  FE3  NI
CONECT      FE1    3 S2   S3   S4
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      FE5    2 O    S3
CONECT      NI     3 O    S1   S4
END   
HET    BF8             10
HETNAM     BF8 FE(4)-NI(1)-S(5) CLUSTER with Oxygen
FORMUL      BF8    Fe4 Ni1 O1 S4

RESIDUE   BF9     51
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  CZ   O08
CONECT      CZ     3 C07  CE2  CE1
CONECT      CE2    3 CZ   CD2  H6
CONECT      CD2    3 CE2  CG2  H7
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CD1    3 CG2  CE1  H8
CONECT      CE1    3 CZ   CD1  H9
CONECT      CB2    3 CG2  CA2  H10
CONECT      CA2    3 CB2  C2   N2
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  N3   O2
CONECT      CA3    4 C3   N3   H13  H14
CONECT      C3     3 CA3  O3   OXT
CONECT      CA1    4 C1   CB1  N1   H17
CONECT      CB1    4 CA1  CG1  OG1  H18
CONECT      CG1    4 CB1  H19  H20  H21
CONECT      N2     2 CA2  C1
CONECT      N3     3 C1   C2   CA3
CONECT      N1     3 CA1  H22  H23
CONECT      O08    1 C07
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      OG1    2 CB1  H26
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 CE2
CONECT      H7     1 CD2
CONECT      H8     1 CD1
CONECT      H9     1 CE1
CONECT      H10    1 CB2
CONECT      H13    1 CA3
CONECT      H14    1 CA3
CONECT      H17    1 CA1
CONECT      H18    1 CB1
CONECT      H19    1 CG1
CONECT      H20    1 CG1
CONECT      H21    1 CG1
CONECT      H22    1 N1
CONECT      H23    1 N1
CONECT      H26    1 OG1
CONECT      OXT    2 C3   HXT
CONECT      HXT    1 OXT
END   
HET    BF9             51
HETSYN     BF9 PEPTIDE DERIVED CHROMOPHORE
HETNAM     BF9 [(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzen
HETNAM   2 BF9 ecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imid
HETNAM   3 BF9 azol-1-yl]acetic acid
FORMUL      BF9    C22 H21 N3 O5

RESIDUE   BFA     40
CONECT      BR     1 C5
CONECT      C4     3 C3   C12  CD1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C11  H1
CONECT      N9     2 C11  C13
CONECT      C8     3 C7   C13  H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 BR   C6   C14
CONECT      C12    3 C4   C11  N10
CONECT      C11    3 C1   N9   C12
CONECT      C13    3 N9   C8   C14
CONECT      C14    3 C5   C13  N10
CONECT      N10    2 C12  C14
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HN1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HN1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    BFA             40
HETNAM     BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ET
HETNAM   2 BFA HYL)-AMIDE
FORMUL      BFA    C17 H17 Br1 N4 O1

RESIDUE   BFB     40
CONECT      OAE    1 CAU
CONECT      CAU    3 OAE  NAA  CAZ
CONECT      NAA    3 CAU HAA1 HAA2
CONECT      CAZ    4 CAU  CAO  NAS  HAZ
CONECT      CAO    4 CAZ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAR HAN1 HAN2
CONECT      NAR    3 CAN  CAV HNAR
CONECT      CAV    3 NAR  CAP  NAC
CONECT      CAP    4 CAV HAP1 HAP2 HAP3
CONECT      NAC    2 CAV HNAC
CONECT      NAS    3 CAZ  CAW HNAS
CONECT      CAW    3 NAS  OAF  CAX
CONECT      OAF    1 CAW
CONECT      CAX    3 CAW  CAK  CAL
CONECT      CAK    3 CAX  CAI  HAK
CONECT      CAL    3 CAX  CAJ  HAL
CONECT      CAJ    3 CAL  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAK  CAH  HAI
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAZ    1 CAZ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HNAR    1 NAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT     HNAC    1 NAC
CONECT     HNAS    1 NAS
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    BFB             40
HETSYN     BFB (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITH
HETSYN   2 BFB INE AMIDE
HETNAM     BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BE
HETNAM   2 BFB NZAMIDE
FORMUL      BFB    C14 H20 N4 O2

RESIDUE   BFC     44
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   OB   CC   HB
CONECT      OB     2 CB   HOB
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   HM1  HM2  HM3
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    BFC             44
HETNAM     BFC (R)-3-HYDROXYTETRADECANAL
FORMUL      BFC    C14 H28 O2

RESIDUE   BFD     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   BE
CONECT      OD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      BE     4 OD1  F1   F2   F3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    BFD             19
HETNAM     BFD ASPARTATE BERYLLIUM TRIFLUORIDE
FORMUL      BFD    C4 H6 Be1 F3 N1 O4 2-

RESIDUE   BFE     23
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   N9   O8
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      N9     3 C7   C10  HN9
CONECT      C11    4 C10  S12  H11 H11A
CONECT      S12    2 C11 HS12
CONECT      O8     1 C7
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HS12    1 S12
CONECT      H1     1 C1
END   
HET    BFE             23
HETNAM     BFE N-(2-sulfanylethyl)benzamide
FORMUL      BFE    C9 H11 N1 O1 S1

RESIDUE   BFF     56
CONECT      NAA    3 CAW HNAA HNAB
CONECT      OAB    1 CAW
CONECT      OAC    1 CAX
CONECT      FAD    1 CAZ
CONECT      FAE    1 CBA
CONECT     BRAF    1 CAY
CONECT      CAG    3 CAY  CAZ  HAG
CONECT      CAH    3 CAY  CBA  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAK    4 CAL  CAO  HAK HAKA
CONECT      CAL    4 CAK  CAP  HAL HALA
CONECT      CAM    4 CAI  NAS  HAM HAMA
CONECT      CAN    4 CAJ  NBF  HAN HANA
CONECT      CAO    4 CAK  NBF  HAO HAOA
CONECT      CAP    4 CAL  NBF  HAP HAPA
CONECT      CAQ    4 OAU  CBC  HAQ HAQA
CONECT      NAR    2 SAV  CBB
CONECT      NAS    3 CAM  CAX HNAS
CONECT      NAT    3 CAX  CBD HNAT
CONECT      OAU    2 CAQ  CBB
CONECT      SAV    2 NAR  CBD
CONECT      CAW    3 NAA  OAB  CBE
CONECT      CAX    3 OAC  NAS  NAT
CONECT      CAY    3BRAF  CAG  CAH
CONECT      CAZ    3 FAD  CAG  CBC
CONECT      CBA    3 FAE  CAH  CBC
CONECT      CBB    3 NAR  OAU  CBE
CONECT      CBC    3 CAQ  CAZ  CBA
CONECT      CBD    3 NAT  SAV  CBE
CONECT      CBE    3 CAW  CBB  CBD
CONECT      NBF    3 CAN  CAO  CAP
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    BFF             56
HETSYN     BFF 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1
HETSYN   2 BFF -yl)butyl)ureido)isothiazole-4-carboxamide
HETNAM     BFF 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1
HETNAM   2 BFF -ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide
FORMUL      BFF    C20 H24 Br1 F2 N5 O3 S1

RESIDUE   BFG     39
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C4   C8   C14  H7
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C14  N17  O16
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      C14    4 C7   C15  H14 H14A
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19 HS20
CONECT      O16    1 C15
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C8   C10  H9
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HS20    1 S20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
END   
HET    BFG             39
HETNAM     BFG 3,3-diphenyl-N-(2-sulfanylethyl)propanamide
FORMUL      BFG    C17 H19 N1 O1 S1

RESIDUE   BFH     31
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   N5   H4   H4A
CONECT      N5     3 C4   C6   C17
CONECT      C6     3 N5   C7   C18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 N5   C8   C16
CONECT      C18    3 C6   O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO20    1 O20
END   
HET    BFH             31
HETNAM     BFH 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
FORMUL      BFH    C15 H11 N1 O4

RESIDUE   BFI     39
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   C8
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      C8     4 C4   C18  C22  C39
CONECT      F9     1 C5
CONECT      C11    3 C7   O16  N17
CONECT      O13    1 C22
CONECT      N14    3 C21  C39  H14
CONECT      O15    1 C21
CONECT      O16    1 C11
CONECT      N17    3 C11  C22  C23
CONECT      C18    4 C8   C21 H181 H182
CONECT      C21    3 N14  O15  C18
CONECT      C22    3 C8   O13  N17
CONECT      C23    4 N17  C25 H231 H232
CONECT      C25    3 C23  C28  C29
CONECT      C27    3 C30  C31 BR36
CONECT      C28    3 C25  C31  H28
CONECT      C29    3 C25  C30  F33
CONECT      C30    3 C27  C29  H30
CONECT      C31    3 C27  C28  H31
CONECT      F33    1 C29
CONECT     BR36    1 C27
CONECT      O37    1 C39
CONECT      C39    3 C8   N14  O37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    BFI             39
HETSYN     BFI MINALRESTAT
HETNAM     BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINO
HETNAM   2 BFI LINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE
FORMUL      BFI    C19 H11 Br1 F2 N2 O4

RESIDUE   BFK     64
CONECT      C1     3 C2   C4   C
CONECT      C2     3 C1   N    H1
CONECT      C3     3 N3   N    N1
CONECT      C7     3 C8   C6   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C5   H4
CONECT      C11    4 C9   O    H5   H6
CONECT      C12    3 C13  C17  N3
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  S    C17
CONECT      C19    4 C20  N4   H9   H10
CONECT      C20    4 C19  N5   H11  H12
CONECT      C21    4 C22  N5   H13  H14
CONECT      C22    4 C21  N4   H15  H16
CONECT      O2     1 S
CONECT      S      4 C16  O2   O1   C18
CONECT      O1     1 S
CONECT      C18    4 S    H17  H18  H19
CONECT      N4     3 C14  C19  C22
CONECT      N5     3 C20  C21  C23
CONECT      C23    4 N5   H21  H22  H23
CONECT      C17    3 C12  C16  H24
CONECT      N3     3 C3   C12  H25
CONECT      N      2 C2   C3
CONECT      N1     2 C3   C4
CONECT      C4     3 C1   N1   N2
CONECT      C      4 C1   H26  H27  H28
CONECT      N2     3 C4   C5   H29
CONECT      C5     3 C10  N2   C6
CONECT      O      2 C11  H30
CONECT      C6     3 C7   C5   H31
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C17
CONECT      H25    1 N3
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 N2
CONECT      H30    1 O
CONECT      H31    1 C6
END   
HET    BFK             64
HETNAM     BFK [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsu
HETNAM   2 BFK lfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methano
HETNAM   3 BFK l
FORMUL      BFK    C24 H30 N6 O3 S1

RESIDUE   BFL     31
CONECT      C1     3 C8   C12  H1
CONECT      C2     3 C3   C15  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     4 C6   C7   C9   H5
CONECT      C6     3 C5   O1   O2
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C2   C14  H15
CONECT      O1     2 C6   HO1
CONECT      O2     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO1    1 O1
END   
HET    BFL             31
HETNAM     BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID
FORMUL      BFL    C15 H14 O2

RESIDUE   BFM     15
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  C06  C10
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H2
CONECT      O05    1 C03
CONECT      C06    4 C02  F07  F08  F09
CONECT      F07    1 C06
CONECT      F08    1 C06
CONECT      F09    1 C06
CONECT      C10    4 C02  F11  F12  F13
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F13    1 C10
CONECT      H1     1 O01
CONECT      H2     1 O04
END   
HET    BFM             15
HETNAM     BFM 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic 
HETNAM   2 BFM acid
FORMUL      BFM    C4 H2 F6 O3

RESIDUE   BFN     53
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1B  O1A
CONECT      F1     1 C3
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 F1   C2   C4   H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   N9   H92  H91
CONECT      N9     3 C9   C12  HN9
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT      C12    3 N9   O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      HO2    1 O2
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HN9    1 N9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO1B    1 O1B
END   
HET    BFN             53
HETSYN     BFN 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluor
HETSYN   2 BFN o-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid; 5-
HETSYN   3 BFN acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-er
HETSYN   4 BFN ythro-alpha-L-manno-non-2-ulosonic acid; 5-acetamido-9-
HETSYN   5 BFN (benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-L-mann
HETSYN   6 BFN o-non-2-ulosonic acid; 5-acetamido-9-(benzoylamino)-3,5
HETSYN   7 BFN ,9-trideoxy-3-fluoro-D-erythro-manno-non-2-ulosonic aci
HETSYN   8 BFN d
HETNAM     BFN 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-
HETNAM   2 BFN erythro-alpha-L-manno-non-2-ulopyranosonic acid
FORMUL      BFN    C18 H23 F1 N2 O9

RESIDUE   BFO     89
CONECT      C1     3 C2   C46  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C40
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C25  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C14  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  O32  C33  H31
CONECT      O32    2 C31 HO32
CONECT      C33    4 C31  C34  C38  H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      C38    3 C33  O39  H38
CONECT      O39    1 C38
CONECT      C40    3 C3   C41  H40
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C1   C41  C45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT      H31    1 C31
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
END   
HET    BFO             89
HETNAM     BFO benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~
HETNAM   2 BFO 5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-o
HETNAM   3 BFO rnithinate
FORMUL      BFO    C35 H43 N3 O8

RESIDUE   BFP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    BFP             34
HETNAM     BFP BETA FRUCTOSE 1,6-DIPHOSPHATE
FORMUL      BFP    C6 H14 O12 P2

RESIDUE   BFQ     42
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 P1
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  N22 H191 H192
CONECT      N22    3 C19  C23  C39
CONECT      C23    4 N22  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C26  C32 H291 H292
CONECT      C32    4 C29  C35 H321 H322
CONECT      C35    4 C32 H351 H352 H353
CONECT      C39    4 N22 H391 H392 H393
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    BFQ             42
HETSYN     BFQ [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-
HETSYN   2 BFQ PHOSPHONIC ACID
HETNAM     BFQ IBANDRONATE
FORMUL      BFQ    C9 H23 N1 O7 P2

RESIDUE   BFR     26
CONECT      C2     4 C3  HC22  C1  HC23
CONECT      C3     4 C2   C4  HC33 HC32
CONECT      C4     4 C3   N1  HC43 HC42
CONECT      N1     3 C4   C5   HN1
CONECT      C5     3 N1   N2   N3
CONECT      N2     2 C5  HN22
CONECT      N3     2 C5   C6
CONECT      C6     3 N3   N4   N5
CONECT      N4     3 C6  HN42 HN43
CONECT      N5     3 C6  HN52 HN53
CONECT     HC22    1 C2
CONECT     HC33    1 C3
CONECT     HC32    1 C3
CONECT     HC43    1 C4
CONECT     HC42    1 C4
CONECT      HN1    1 N1
CONECT     HN22    1 N2
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT      C1     4 C2  HC11 HC13 HC12
CONECT     HC11    1 C1
CONECT     HC23    1 C2
CONECT     HC13    1 C1
CONECT     HC12    1 C1
END   
HET    BFR             26
HETSYN     BFR Buformin
HETNAM     BFR N-butyl-N'-(diaminomethylidene)guanidine
FORMUL      BFR    C6 H15 N5

RESIDUE   BFS     33
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N    O
CONECT      CE1    4 CE2  C1'  N    HE1
CONECT      CE2    4 CE1 HE21 HE22 HE23
CONECT      C1'    3 CE1  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  BR4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C    CE1  HN
CONECT      O      1 C
CONECT      O2     2 C2   HO2
CONECT      F5     1 C5
CONECT      BR4    1 C4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    BFS             33
HETNAM     BFS N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE
FORMUL      BFS    C15 H13 Br1 F1 N1 O2

RESIDUE   BFT     56
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3     3 C2   C4   C7A
CONECT      C2     3 N3   O5   H2
CONECT      S1     2 C5   CB1
CONECT      C5     4 S1   C4   C6   H5
CONECT      C4     4 N3   C5   CM4  H4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 C2
CONECT      CB1    3 S1   OB1  CB2
CONECT      OB1    1 CB1
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
END   
HET    BFT             56
HETSYN     BFT BENFOTIAMINE
HETNAM     BFT S-BENZOYLTHIAMINE O-MONOPHOSPHATE
FORMUL      BFT    C19 H25 N4 O6 P1 S1

RESIDUE   BFU     43
CONECT      BR     1 C2
CONECT      C2     3 BR   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C12  C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  F    C18
CONECT      F      1 C16
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C15  C20  O22
CONECT      O22    2 C21  H22
CONECT      C23    3 C20  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    BFU             43
HETSYN     BFU MSC204
HETNAM     BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PRO
HETNAM   2 BFU PIONYL-PHENYL)-CYCLOPROPYL]-UREA
FORMUL      BFU    C18 H17 Br1 F1 N3 O3

RESIDUE   BFV     86
CONECT      C1     4 C6   N2   H1   H2
CONECT      C13    4 C15  N2   H3   H4
CONECT      C15    4 C13  C17  H5   H6
CONECT      C17    4 C15  N19  H7   H8
CONECT      C22    3 C23  C39  N21
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 C23  C30  N19
CONECT      C3     4 C4   N2   H9   H10
CONECT      C30    4 C24  C31  H11  H12
CONECT      C31    4 C30  N32  H13  H14
CONECT      C33    4 C23  N32  H15  H16
CONECT      C39    3 C22  C41  C45
CONECT      C4     4 C3   O5   H17  H18
CONECT      C41    3 C39  C42  H19
CONECT      C42    3 C41  C43  H20
CONECT      C43    3 C42  C44 CL52
CONECT      C44    3 C43  C45  C54
CONECT      C45    3 C39  C44  H21
CONECT      C54    2 C44  C56
CONECT      C56    2 C54  C58
CONECT      C58    3 C56  C60  C64
CONECT      C6     4 C1   O5   H22  H23
CONECT      C60    3 C58  C61  H24
CONECT      C61    3 C60  C62  C71
CONECT      C62    3 C61  C63  H25
CONECT      C63    3 C62  C64  H26
CONECT      C64    3 C58  C63  H27
CONECT      C71    4 C61  N73  H28  H29
CONECT      C75    4 C77  N73  H30  H31
CONECT      C77    3 C75  C79  C83
CONECT      C79    3 C77  C80  H32
CONECT      C80    3 C79  C81  H33
CONECT      C81    3 C80  C82  H34
CONECT      C82    3 C81  C83  H35
CONECT      C83    3 C77  C82  H36
CONECT      C94    4 S90  H37  H38  H39
CONECT      N19    3 C17  C24  N21
CONECT      N2     3 C1   C13  C3
CONECT      N21    2 C22  N19
CONECT      N32    3 C31  C33  S90
CONECT      N73    3 C71  C75  H41
CONECT      O5     2 C4   C6
CONECT      O92    1 S90
CONECT      O96    1 S90
CONECT      S90    4 C94  N32  O92  O96
CONECT     CL52    1 C43
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C41
CONECT      H20    1 C42
CONECT      H21    1 C45
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C60
CONECT      H25    1 C62
CONECT      H26    1 C63
CONECT      H27    1 C64
CONECT      H28    1 C71
CONECT      H29    1 C71
CONECT      H30    1 C75
CONECT      H31    1 C75
CONECT      H32    1 C79
CONECT      H33    1 C80
CONECT      H34    1 C81
CONECT      H35    1 C82
CONECT      H36    1 C83
CONECT      H37    1 C94
CONECT      H38    1 C94
CONECT      H39    1 C94
CONECT      H41    1 N73
END   
HET    BFV             86
HETNAM     BFV N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(mo
HETNAM   2 BFV rpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3
HETNAM   3 BFV -c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
FORMUL      BFV    C36 H40 Cl1 N5 O3 S1

RESIDUE   BFW     23
CONECT      C8     3 N2   O1   N1
CONECT      C7     3 C6   N1   H1
CONECT      N2     3 C8   C5   H10
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 N2   C6   N
CONECT      C4     4 C2   N    H4   H5
CONECT      C3     3 C2   C    H6
CONECT      C2     3 C4   C3   O
CONECT      C1     3 O    C    H7
CONECT      O1     1 C8
CONECT      N1     2 C8   C7
CONECT      N      3 C5   C4   H8
CONECT      O      2 C2   C1
CONECT      C      3 C3   C1   H9
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 N
CONECT      H9     1 C
CONECT      H10    1 N2
END   
HET    BFW             23
HETNAM     BFW 4-N-Furfurylcytosine
FORMUL      BFW    C9 H9 N3 O2

RESIDUE   BFX     69
CONECT      BR1    1 C2
CONECT      C2     3 BR1  C3   C4
CONECT      C3     3 C2   O5   C6
CONECT      C4     3 C2   C7   H4
CONECT      O5     2 C3   C8
CONECT      C6     3 C3   C9   H6
CONECT      C7     3 C4   C9   H7
CONECT      C8     4 O5   C10  H8   H8A
CONECT      C9     3 C6   C7   F11
CONECT      C10    4 C8   C12  H10 H10A
CONECT      F11    1 C9
CONECT      C12    4 C10  C13  H12 H12A
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  C19
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C19  C22  C23
CONECT      C21    4 C19  C24  H21 H21A
CONECT      C22    3 C20  O25  N26
CONECT      C23    4 C20  N27  H23 H23A
CONECT      C24    4 C21  N27  H24 H24A
CONECT      O25    1 C22
CONECT      N26    3 C22  C28  C29
CONECT      N27    3 C23  C24 HN27
CONECT      C28    4 N26  C30  C31  H28
CONECT      C29    4 N26  C32  H29 H29A
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C31    4 C28  C30  H31 H31A
CONECT      C32    3 C29  C33  C34
CONECT      C33    3 C32 CL35  C36
CONECT      C34    3 C32  C37  H34
CONECT     CL35    1 C33
CONECT      C36    3 C33  C38  H36
CONECT      C37    3 C34  C38  H37
CONECT      C38    3 C36  C37  H38
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    BFX             69
HETNAM     BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-ch
HETNAM   2 BFX lorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-
HETNAM   3 BFX carboxamide
FORMUL      BFX    C31 H31 Br1 Cl1 F1 N2 O2

RESIDUE   BFZ     50
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      CAS    4 CAT  NAR HAS1 HAS2
CONECT      NAR    3 CAS  CAW  CAQ
CONECT      CAW    4 NAR  CAX HAW1 HAW2
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAQ    4 NAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  NAO HAP1 HAP2
CONECT      NAO    3 CAP  C    CAN
CONECT      C      3 NAO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N   HA1C HA2C
CONECT      N      2 CA   CAF
CONECT      CAN    3 NAO  CAV  CAM
CONECT      CAV    3 CAN  CAZ  HAV
CONECT      CAZ    3 CAV  CAY  HAZ
CONECT      CAY    3 CAZ  BR   CAU
CONECT      BR     1 CAY
CONECT      CAU    3 CAY  CAM  HAU
CONECT      CAM    3 CAN  CAU  CAF
CONECT      CAF    3 N    CAM  CAE
CONECT      CAE    3 CAF  CAL  CAD
CONECT      CAL    3 CAE  CAK  HAL
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAC  HAJ
CONECT      CAC    3 CAJ  CAD  HAC
CONECT      CAD    3 CAE  CAC  FAA
CONECT      FAA    1 CAD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      HAV    1 CAV
CONECT      HAZ    1 CAZ
CONECT      HAU    1 CAU
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAC    1 CAC
END   
HET    BFZ             50
HETSYN     BFZ BROMOFLURAZEPAM
HETNAM     BFZ 7-BROMO-1-[2-(DIETHYLAMINO)ETHYL]-5-(2-FLUOROPHENYL)-1,
HETNAM   2 BFZ 3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE
FORMUL      BFZ    C21 H23 Br1 F1 N3 O1

RESIDUE   BG0     43
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C24
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  C21
CONECT      C06    4 C05  C07  C20  H5
CONECT      C07    3 C06  C08  C10
CONECT      C08    2 C07  N09
CONECT      N09    1 C08
CONECT      C10    3 C07  N11  O12
CONECT      N11    3 C10  H8   H9
CONECT      O12    2 C10  C13
CONECT      C13    3 O12  C14  C20
CONECT      C14    3 C13  N15  C16
CONECT      N15    3 C14  H11  H12
CONECT      C16    3 C14  N17  C18
CONECT      N17    3 C16  H13  H14
CONECT      C18    3 C16  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C06  C13  C19
CONECT      C21    3 C05  C22  H17
CONECT      C22    3 C21  BR   C24
CONECT      BR     1 C22
CONECT      C24    3 C03  C22  O25
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H18  H19  H20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C06
CONECT      H8     1 N11
CONECT      H9     1 N11
CONECT      H11    1 N15
CONECT      H12    1 N15
CONECT      H13    1 N17
CONECT      H14    1 N17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H7     1 C04
END   
HET    BG0             43
HETNAM     BG0 (4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-
HETNAM   2 BG0 1-benzopyran-3-carbonitrile
FORMUL      BG0    C18 H17 Br1 N4 O3

RESIDUE   BG1     41
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N1   H4
CONECT      C5     3 OG   C4   O1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N2   H71  H72  H73
CONECT      N1     3 C4   C6   S
CONECT      N2     3 C7   S    HN2
CONECT      O1     1 C5
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      S      4 N1   N2   O2   O3
CONECT      OXT    2 C   HOXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN2    1 N2
CONECT     HOXT    1 OXT
END   
HET    BG1             41
HETNAM     BG1 O-[(2S)-2-{methyl[(methylamino)sulfonyl]amino}pentanoyl
HETNAM   2 BG1 ]-L-serine
FORMUL      BG1    C10 H21 N3 O6 S1

RESIDUE   BG2     33
CONECT      BR     1 C8
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 BR   N7   N9
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    BG2             33
HETNAM     BG2 8-bromoguanosine
FORMUL      BG2    C10 H12 Br1 N5 O5

RESIDUE   BG3     24
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   S1   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      S1     4 C5   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 S1   HO4
CONECT      O5     2 C1   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BG3             24
HETNAM     BG3 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      BG3    C6 H11 N1 O5 S1

RESIDUE   BG4     26
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   N2   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      N1     3 C2   C5   HN1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C5   O2   C7
CONECT      O2     2 N2   HO2
CONECT      C7     4 N2   H71  H72  H73
CONECT      O3     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    BG4             26
HETNAM     BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXY
HETNAM   2 BG4 LIC ACID
FORMUL      BG4    C7 H14 N2 O3

RESIDUE   BG5     23
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   N2   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      N1     3 C2   C5   HN1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C5   O2   HN2
CONECT      O2     2 N2   HO2
CONECT      O3     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
END   
HET    BG5             23
HETNAM     BG5 5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      BG5    C6 H12 N2 O3

RESIDUE   BG6     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C3     4 C2   C4   O3   H3
CONECT      O2     2 C2   HO2
CONECT      C4     4 C3   C5   O4   H4
CONECT      O3     2 C3   HO3
CONECT      C5     4 O5   C4   C6   H5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P   H1O1
CONECT      O2P    2 P   H2O2
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     H1O1    1 O1P
xxCONECT     H2O2    1 O2P
END   
HET    BG6             29
HETSYN     BG6 BETA-D-GLUCOSE-6-PHOSPHATE; 6-O-phosphono-beta-D-glucos
HETSYN   2 BG6 e; 6-O-phosphono-D-glucose; 6-O-phosphono-glucose
HETNAM     BG6 6-O-phosphono-beta-D-glucopyranose
FORMUL      BG6    C6 H13 O9 P1

RESIDUE   BG7     85
CONECT      C1     4 C2   C6   C13  H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   N4   H4   H5
CONECT      C5     4 C6   N4   H6   H7
CONECT      C6     4 C1   C5   H8   H9
CONECT      C13    4 C1   C15  H10  H11
CONECT      C15    3 C13  N19  O17
CONECT      C21    4 C22  N19  H12  H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C23    3 C22  C24  N34
CONECT      C24    3 C23  C25  C32
CONECT      C25    4 C24  N19  H16  H17
CONECT      C32    3 C24  C41  N33
CONECT      C39    4 C78  N34  H18  H19
CONECT      C41    3 C32  C43  C47
CONECT      C43    3 C41  C44  H20
CONECT      C44    3 C43  C45  C62
CONECT      C45    3 C44  C46  C54
CONECT      C46    3 C45  C47  H21
CONECT      C47    3 C41  C46  H22
CONECT      C54    4 C45  F56  F58  F60
CONECT      C62    4 C44  N64  H23  H24
CONECT      C66    3 C68  N64  O76
CONECT      C68    3 C66  C70  H25
CONECT      C70    3 C68  C72  C74
CONECT      C72    4 C70  H26  H27  H28
CONECT      C74    4 C70  H29  H30  H31
CONECT      C78    4 C39  C80  H32  H33
CONECT      C80    4 C78  N82  H34  H35
CONECT      C84    4 N82  H36  H37  H38
CONECT      C86    4 N82  H39  H40  H41
CONECT      F56    1 C54
CONECT      F58    1 C54
CONECT      F60    1 C54
CONECT      N19    3 C15  C21  C25
CONECT      N33    2 C32  N34
CONECT      N34    3 C23  C39  N33
CONECT      N4     3 C3   C5   H42
CONECT      N64    3 C62  C66  H44
CONECT      N82    3 C80  C84  C86
CONECT      O17    1 C15
CONECT      O76    1 C66
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C43
CONECT      H21    1 C46
CONECT      H22    1 C47
CONECT      H23    1 C62
CONECT      H24    1 C62
CONECT      H25    1 C68
CONECT      H26    1 C72
CONECT      H27    1 C72
CONECT      H28    1 C72
CONECT      H29    1 C74
CONECT      H30    1 C74
CONECT      H31    1 C74
CONECT      H32    1 C78
CONECT      H33    1 C78
CONECT      H34    1 C80
CONECT      H35    1 C80
CONECT      H36    1 C84
CONECT      H37    1 C84
CONECT      H38    1 C84
CONECT      H39    1 C86
CONECT      H40    1 C86
CONECT      H41    1 C86
CONECT      H42    1 N4
CONECT      H44    1 N64
END   
HET    BG7             85
HETNAM     BG7 N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)a
HETNAM   2 BG7 cetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-y
HETNAM   3 BG7 l}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enam
HETNAM   4 BG7 ide
FORMUL      BG7    C31 H43 F3 N6 O2

RESIDUE   BG8     37
CONECT      C3     4 C2   C4   O3   H3
CONECT      C2     4 C3   C1   N2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C3   C5   O4   H4
CONECT      N2     3 C2   C13 HN21
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O6     2 C6   HO6
CONECT      C13    3 N2   O15  C16
CONECT      O15    1 C13
CONECT      C14    3 C16  C20  H13
CONECT      C16    3 C13  C14  C17
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C14  C19  H17
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HN21    1 N2
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO6    1 O6
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
END   
HET    BG8             37
HETSYN     BG8 N-benzoyl-beta-D-glucosamine; 2-(benzoylamino)-2-deoxy-
HETSYN   2 BG8 beta-D-glucose; 2-(benzoylamino)-2-deoxy-D-glucose; 2-(
HETSYN   3 BG8 benzoylamino)-2-deoxy-glucose
HETNAM     BG8 2-(benzoylamino)-2-deoxy-beta-D-glucopyranose
FORMUL      BG8    C13 H17 N1 O6

RESIDUE   BG9     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C4   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   O1   O3
CONECT      C10    3 C3   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  O2   O4
CONECT      O1     1 C9
CONECT      O2     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      O3     2 C9   H7
CONECT      O4     2 C12  H8
CONECT      H7     1 O3
CONECT      H8     1 O4
END   
HET    BG9             26
HETNAM     BG9 (2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)
FORMUL      BG9    C12 H10 O4

RESIDUE   BGC     24
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BGC             24
HETSYN     BGC beta-D-glucose; D-glucose; glucose
HETNAM     BGC beta-D-glucopyranose
FORMUL      BGC    C6 H12 O6

RESIDUE   BGD     88
CONECT      C1     3 O2   C17  N18
CONECT      O2     1 C1
CONECT      C3     4 C4   C17  H31  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     3 C4   O6   O7
CONECT      O6     1 C5
CONECT      O7     2 C5   H7
CONECT      C8     3 O9   C10  N16
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C13  C14  H15
CONECT      N16    3 C8   C17  H16
CONECT      C17    4 C1   C3   N16  H17
CONECT      N18    3 C1   C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N36
CONECT      O21    1 C20
CONECT      C22    4 C19  C23 H221 H222
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C28  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C25  C27  C29
CONECT      C29    4 C28  F30  F31  P32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      P32    4 C29  O33  O34  O35
CONECT      O33    1 P32
CONECT      O34    2 P32  H34
CONECT      O35    2 P32  H35
CONECT      N36    3 C20  C37  H36
CONECT      C37    4 N36  C38  C52  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C44  H41
CONECT      C42    3 C39  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C41  C43  C45
CONECT      C45    4 C44  F46  F47  P48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      P48    4 C45  O49  O50  O51
CONECT      O49    1 P48
CONECT      O50    2 P48  H50
CONECT      O51    2 P48  H51
CONECT      C52    3 C37  O53  N54
CONECT      O53    1 C52
CONECT      N54    3 C52 H541 H542
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H7     1 O7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
xxCONECT      H34    1 O34
xxCONECT      H35    1 O35
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
xxCONECT      H50    1 O50
xxCONECT      H51    1 O51
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    BGD             88
HETSYN     BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHO
HETSYN   2 BGD NO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSP
HETSYN   3 BGD HONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID
HETNAM     BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PH
HETNAM   2 BGD ENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALAN
HETNAM   3 BGD INEAMIDE
FORMUL      BGD    C32 H34 F4 N4 O12 P2

RESIDUE   BGE     46
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C18  N20
CONECT      C21    4 C22  N20  H2   H3
CONECT      C22    4 C21  O23  H4   H5
CONECT      C24    4 O23  C25  H6   H7
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C01  N03  H9
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N13
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  C11
CONECT      N08    3 C07  C09  H11
CONECT      C09    3 N08  N10  H12
CONECT      N10    2 C09  C11
CONECT      C11    3 C07  N10  C12
CONECT      C12    4 C11  H14  H15  H16
CONECT      N13    3 C04  C14  H17
CONECT      C14    3 C15  N13  C19
CONECT      C16    3 C15  C17  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C14  C18  H20
CONECT      N20    3 C17  C21  C25
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  N20  H21  H22
CONECT      H1     1 C15
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C05
CONECT      H11    1 N08
CONECT      H12    1 C09
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N13
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    BGE             46
HETNAM     BGE 4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-yl
HETNAM   2 BGE phenyl)pyridin-2-amine
FORMUL      BGE    C19 H21 N5 O1

RESIDUE   BGF     41
CONECT      CA     3 CB   O1   C1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
END   
HET    BGF             41
HETNAM     BGF 2,5-BIS(4-GUANYLPHENYL)FURAN
FORMUL      BGF    C18 H18 N4 O1 2+

RESIDUE   BGG     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O12  H71  H72
CONECT      O12    2 C7   C14
CONECT      C14    3 O12  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 O16
END   
HET    BGG             19
HETNAM     BGG CARBONIC ACID MONOBENZYL ESTER
FORMUL      BGG    C8 H8 O3

RESIDUE   BGH     48
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  O2'  H2
CONECT      C3'    4 C2'  C4'  O3'  H3
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      C6     3 C5   N1   O6
CONECT      C8     4 N7   N9   H7   H20
CONECT      N1     3 C2   C6   H8
CONECT      N2     3 C2   H9   H10
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   C71
CONECT      N9     3 C1'  C4   C8
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  H11
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      OP1    1 P
CONECT      OP2    2 P    H13
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C71    3 N7   C72  O71
CONECT      C72    4 C71  H14  H15  H16
CONECT      C6'    4 O2'  H17  H18  H19
CONECT      O71    1 C71
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 O3'
xxCONECT      H13    1 OP2
CONECT      H14    1 C72
CONECT      H15    1 C72
CONECT      H16    1 C72
CONECT      H17    1 C6'
CONECT      H18    1 C6'
CONECT      H19    1 C6'
CONECT      OP3    2 P    H12
CONECT      H20    1 C8
xxCONECT      H12    1 OP3
END   
HET    BGH             48
HETNAM     BGH [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxi
HETNAM   2 BGH danylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-
HETNAM   3 BGH oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      BGH    C13 H20 N5 O9 P1

RESIDUE   BGI     60
CONECT      C13    3 C12  N15  O14
CONECT      C17    4 C16  C18  O21 H171
CONECT      C20    4 C19  N22  O21 H201
CONECT      C24    3 C23  C25 H241
CONECT      C28    3 N22  N27  O29
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  C03  C12 H021
CONECT      C03    4 C02  C04  O11 H031
CONECT      C04    3 C03  C09  N05
CONECT      C06    3 C07  N05 H061
CONECT      C07    3 C06  C08  O10
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C04  C08 H091
CONECT      C12    4 C13  C02  N35 H121
CONECT      C16    4 C17  C32  N15 H161
CONECT      C18    4 C17  C19  O31 H181
CONECT      C19    4 C20  C18  O30 H191
CONECT      C23    3 C24  N22 H231
CONECT      C25    3 C24  N27  O26
CONECT      C32    3 C16  O33  O34
CONECT      N05    2 C04  C06
CONECT      N15    3 C13  C16 H151
CONECT      N22    3 C20  C28  C23
CONECT      N27    3 C28  C25 H271
CONECT      N35    3 C12 H351 H352
CONECT      O10    2 C07 H101
CONECT      O11    2 C03 H111
CONECT      O14    1 C13
CONECT      O21    2 C17  C20
CONECT      O26    1 C25
CONECT      O29    1 C28
CONECT      O30    2 C19 H301
CONECT      O31    2 C18 H311
CONECT      O33    2 C32  H2
CONECT      O34    1 C32
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H151    1 N15
CONECT     H271    1 N27
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT     H101    1 O10
CONECT     H111    1 O11
CONECT     H301    1 O30
CONECT     H311    1 O31
CONECT      H2     1 O33
END   
HET    BGI             60
HETSYN     BGI Nikkomycin Z
HETNAM     BGI (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin
HETNAM   2 BGI -2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dio
HETNAM   3 BGI xo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2
HETNAM   4 BGI -yl]acetic acid (non-preferred name)
FORMUL      BGI    C20 H25 N5 O10

RESIDUE   BGJ     94
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   N7   H3
CONECT      C3     4 C1   C2   H4   H5
CONECT      C9     4 C10  N7   H6   H7
CONECT      C12    4 C13  N11  H8   H9
CONECT      C13    4 C12  N7   H10  H11
CONECT      C20    4 C22  N11  H12  H13
CONECT      C22    4 C20  C24  H14  H15
CONECT      C10    4 C9   N11  H16  H17
CONECT      C24    4 C22  N26  H18  H19
CONECT      C29    3 C30  C46  N28
CONECT      C30    3 C29  C31  C40
CONECT      C31    3 C30  C37  N26
CONECT      C37    4 C31  C38  H20  H21
CONECT      C38    4 C37  N39  H22  H23
CONECT      C40    4 C30  N39  H24  H25
CONECT      C46    3 C29  C48  C52
CONECT      C48    3 C46  C49  H26
CONECT      C49    3 C48  C50  H27
CONECT      C50    3 C49  C51 CL59
CONECT      C51    3 C50  C52  C61
CONECT      C52    3 C46  C51  H28
CONECT      C61    2 C51  C63
CONECT      C63    2 C61  C65
CONECT      C65    3 C63  C67  C71
CONECT      C67    3 C65  C68  H29
CONECT      C68    3 C67  C69  H30
CONECT      C69    3 C68  C70  C78
CONECT      C70    3 C69  C71  H31
CONECT      C71    3 C65  C70  H32
CONECT      C78    4 C69  N80  H33  H34
CONECT      C82    4 C84  N80  H35  H36
CONECT      C84    3 C82  C86  C90
CONECT      C86    3 C84  C87  H37
CONECT      C87    3 C86  C88  H38
CONECT      C88    3 C87  C89 CL97
CONECT      C89    3 C88  C90  H39
CONECT      C90    3 C84  C89  H40
CONECT      C91    4 S99  H41  H42  H43
CONECT      N11    3 C12  C20  C10
CONECT      N26    3 C24  C31  N28
CONECT      N28    2 C29  N26
CONECT      N39    3 C38  C40  S99
CONECT      N7     3 C2   C9   C13
CONECT      N80    3 C78  C82  H46
CONECT      O13    1 S99
CONECT      O15    1 S99
CONECT      S99    4 C91  N39  O13  O15
CONECT     CL59    1 C50
CONECT     CL97    1 C88
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C40
CONECT      H25    1 C40
CONECT      H26    1 C48
CONECT      H27    1 C49
CONECT      H28    1 C52
CONECT      H29    1 C67
CONECT      H30    1 C68
CONECT      H31    1 C70
CONECT      H32    1 C71
CONECT      H33    1 C78
CONECT      H34    1 C78
CONECT      H35    1 C82
CONECT      H36    1 C82
CONECT      H37    1 C86
CONECT      H38    1 C87
CONECT      H39    1 C89
CONECT      H40    1 C90
CONECT      H41    1 C91
CONECT      H42    1 C91
CONECT      H43    1 C91
CONECT      H46    1 N80
END   
HET    BGJ             94
HETNAM     BGJ 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)pr
HETNAM   2 BGJ opyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo
HETNAM   3 BGJ [4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chloro
HETNAM   4 BGJ phenyl)methyl]methanamine
FORMUL      BGJ    C39 H44 Cl2 N6 O2 S1

RESIDUE   BGK     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      C11    3 C12  C16  O10
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C11  C15  H6
CONECT      C17    3 C14  O18  H7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C1   C5   H8
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   S9   O10
CONECT      S9     2 C5   C8
CONECT      O10    2 C11  C8
CONECT      O18    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C6
END   
HET    BGK             26
HETNAM     BGK 4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde
FORMUL      BGK    C13 H8 N2 O2 S1

RESIDUE   BGL     48
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C1'
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    BGL             48
HETSYN     BGL 2-O-octyl-beta-D-glucose; 2-O-octyl-D-glucose; 2-O-octy
HETSYN   2 BGL l-glucose
HETNAM     BGL 2-O-octyl-beta-D-glucopyranose
FORMUL      BGL    C14 H28 O6

RESIDUE   BGM     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   BR
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      BR     1 C8
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    BGM             37
HETNAM     BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      BGM    C10 H13 Br1 N5 O7 P1

RESIDUE   BGN     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N2     3 C2   C7  HN21
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HN21    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BGN             36
HETSYN     BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE; N-BUTANOYL-
HETSYN   2 BGN GLUCOSAMINE; N-butanoyl-beta-D-glucosamine; 2-(butanoyl
HETSYN   3 BGN amino)-2-deoxy-beta-D-glucose; 2-(butanoylamino)-2-deox
HETSYN   4 BGN y-D-glucose; 2-(butanoylamino)-2-deoxy-glucose
HETNAM     BGN 2-(butanoylamino)-2-deoxy-beta-D-glucopyranose
FORMUL      BGN    C10 H19 N1 O6

RESIDUE   BGO     60
CONECT      C'     3 C1'  O1'  O3'
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    3 C'   C2'  C6'
CONECT      O1'    1 C'
CONECT      O1A    1 PA
CONECT      C1B    4 N9   C2B  O4'  H1B
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    1 PB
CONECT      C3'    3 C2'  C4'  H3'
CONECT      O3'    2 C'   C3B
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3B    2 PB  HO3B
CONECT      C4'    3 C3'  C5'  H4'
CONECT      O4'    2 C1B  C4B
CONECT      C4B    4 C3B  O4'  C5B  H4B
CONECT      C5'    3 C4'  C6'  H5'
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 C4B  O5'  H5B H5BA
CONECT      C6'    3 C1'  C5'  H6'
CONECT      CM'    4 N2'  HM' HM'A HM'B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1B    1 C1B
xxCONECT     HO1B    1 O1B
CONECT     HN2'    1 N2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT      H3'    1 C3'
CONECT      H3B    1 C3B
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT      HM'    1 CM'
CONECT     HM'A    1 CM'
CONECT     HM'B    1 CM'
END   
HET    BGO             60
HETNAM     BGO 3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate
FORMUL      BGO    C18 H22 N6 O12 P2

RESIDUE   BGP     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    BGP             29
HETSYN     BGP BETA-GALACTOSE-6-PHOSPHATE; 6-O-phosphono-beta-D-galact
HETSYN   2 BGP ose; 6-O-phosphono-D-galactose; 6-O-phosphono-galactose
HETNAM     BGP 6-O-phosphono-beta-D-galactopyranose
FORMUL      BGP    C6 H13 O9 P1

RESIDUE   BGQ     16
CONECT      O1     1 C1
CONECT      C1     4 O1   C2  H11C H12C
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   O4  H41C H42C
CONECT      O4     2 C4   H4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H4     1 O4
END   
HET    BGQ             16
HETNAM     BGQ 2-HYDROXY BUTANE-1,4-DIOL
FORMUL      BGQ    C4 H9 O3

RESIDUE   BGR     39
CONECT      P      4 BP   O5'  OP1  OP2
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      BP     4 P   H1BP H2BP H3BP
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H15
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H1BP    1 BP
CONECT     H2BP    1 BP
CONECT     H3BP    1 BP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H15    1 O3'
xxCONECT      H16    1 OP2
END   
HET    BGR             39
HETNAM     BGR [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy
HETNAM   2 BGR -oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide
FORMUL      BGR    C10 H16 B1 N5 O6 P1 1-

RESIDUE   BGS     32
CONECT      C2'    4 S1   CS  H2'1 H2'2
CONECT      O2'    1 S1
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C2     4 C1   O2   C3   H2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C1     4 C2   S1   O5   H1
CONECT      S1     4 C2'  O2'  C1   O1'
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      CS     4 C2'  HS1  HS2  HS3
CONECT      O1'    1 S1
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    BGS             32
HETSYN     BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE
HETNAM     BGS (1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol
FORMUL      BGS    C8 H16 O7 S1

RESIDUE   BGT     32
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      CT     4 C1   C2   C3   OXT
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 CT   C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    BGT             32
HETSYN     BGT GLUTAMINE T-BUTYL ESTER
HETNAM     BGT TERT-BUTYL D-ALPHA-GLUTAMINATE
FORMUL      BGT    C9 H18 N2 O3

RESIDUE   BGU     24
CONECT      N2     3 C3   C1   HN2
CONECT      C3     3 N2   C7   C4
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    3 C8   C15  N13
CONECT      C15    3 C14  C4   H15
CONECT      C4     3 C3   C15  N5
CONECT      N5     2 C4   C1
CONECT      C1     3 N2   N5   N6
CONECT      N6     3 C1  HN61 HN62
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N16  N11
CONECT      N16    3 C12 H161 H162
CONECT      N11    3 C12  C9  HN11
CONECT      C9     3 C8   N11  O10
CONECT      O10    1 C9
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     HN11    1 N11
END   
HET    BGU             24
HETSYN     BGU 2-Amino-lin-Benzogunaine
HETNAM     BGU 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-o
HETNAM   2 BGU ne
FORMUL      BGU    C9 H8 N6 O1

RESIDUE   BGV     42
CONECT      CAA    3 CAN  HAA HAAA
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAQ  HAC HACA HACB
CONECT      CAD    4 CAV  HAD HADA HADB
CONECT      OAE    1 CAM
CONECT      OAF    1 CAO
CONECT      OAG    1 CAP
CONECT      CAH    3 CAI  CAO  HAH
CONECT      CAI    3 CAH  CAS  HAI
CONECT      CAJ    4 CAQ  CAR  HAJ HAJA
CONECT      OAK    2 CAM  CAT
CONECT      OAL    2 CAP  CAR
CONECT      CAM    3 CAB  OAE  OAK
CONECT      CAN    3 CAA  CAP  CAU
CONECT      CAO    3 OAF  CAH  CAV
CONECT      CAP    3 OAG  OAL  CAN
CONECT      CAQ    4 CAC  CAJ  CAS  HAQ
CONECT      CAR    4 CAJ  OAL  CAU  HAR
CONECT      CAS    4 CAI  CAQ  CAV  HAS
CONECT      CAT    4 OAK  CAU  CAV  HAT
CONECT      CAU    4 CAN  CAR  CAT  HAU
CONECT      CAV    4 CAD  CAO  CAS  CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
END   
HET    BGV             42
HETSYN     BGV bigelovin
HETNAM     BGV (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5
HETNAM   2 BGV -dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]f
HETNAM   3 BGV uran-4-yl acetate
FORMUL      BGV    C17 H20 O5

RESIDUE   BGW     46
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      C11    3 C12  C10  H5
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C10  O17
CONECT      C16    4 C12  N3   H8   H9
CONECT      C18    3 C19  C21  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C23  H12
CONECT      C21    3 C18  C22  H13
CONECT      C22    3 C21  C23  S26
CONECT      C23    3 C20  C22  N24
CONECT      C25    3 O17  N24  S26
CONECT      N3     3 C2   C16  C4
CONECT      C4     4 N3   C5   H15  H16
CONECT      C5     4 C4   C6   H17  H18
CONECT      C6     4 C1   C5   C7   H19
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   H20
CONECT      O9     1 C7
CONECT      C10    3 C11  C15  H21
CONECT      O17    2 C15  C25
CONECT      N24    2 C23  C25
CONECT      S26    2 C22  C25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 O8
CONECT      H21    1 C10
END   
HET    BGW             46
HETNAM     BGW 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin
HETNAM   2 BGW e-4-carboxylic acid
FORMUL      BGW    C20 H20 N2 O3 S1

RESIDUE   BGX     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4   C6   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N1   HC5
CONECT      C6     4 C3  HC61 HC62 HC63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HN1    1 N1
CONECT      HO2    1 O2
END   
HET    BGX             18
HETNAM     BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID
FORMUL      BGX    C6 H9 N1 O2

RESIDUE   BGY     85
CONECT      C13    4 C15  N2   H1   H2
CONECT      C15    4 C13  C17  H3   H4
CONECT      C17    4 C15  N19  H5   H6
CONECT      C22    3 C23  C39  N21
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 C23  C30  N19
CONECT      C30    4 C24  C31  H7   H8
CONECT      C31    4 C30  N32  H9   H10
CONECT      C33    4 C23  N32  H11  H12
CONECT      C1     4 C6   N2   H13  H14
CONECT      C3     4 C4   N2   H15  H16
CONECT      C39    3 C22  C41  C45
CONECT      C4     4 C3   O5   H17  H18
CONECT      C41    3 C39  C42  H19
CONECT      C42    3 C41  C43  H20
CONECT      C43    3 C42  C44  CL2
CONECT      C44    3 C43  C45  I54
CONECT      C45    3 C39  C44  H21
CONECT      C56    3 C58  N32  O73
CONECT      C58    4 C56  C60  H22  H23
CONECT      C6     4 C1   O5   H24  H25
CONECT      C60    4 C58  C62  C66  H26
CONECT      C62    4 C60  C63  H27  H28
CONECT      C63    4 C62  N64  H29  H30
CONECT      C65    4 C66  N64  H31  H32
CONECT      C66    4 C60  C65  H33  H34
CONECT      C75    3 N64  O77  O79
CONECT      C81    4 C83  C85  C87  O79
CONECT      C83    4 C81  H35  H36  H37
CONECT      C85    4 C81  H38  H39  H40
CONECT      C87    4 C81  H41  H42  H43
CONECT      I54    1 C44
CONECT      N19    3 C17  C24  N21
CONECT      N2     3 C13  C1   C3
CONECT      N21    2 C22  N19
CONECT      N32    3 C31  C33  C56
CONECT      N64    3 C63  C65  C75
CONECT      O5     2 C4   C6
CONECT      O73    1 C56
CONECT      O77    1 C75
CONECT      O79    2 C75  C81
CONECT      CL2    1 C43
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C41
CONECT      H20    1 C42
CONECT      H21    1 C45
CONECT      H22    1 C58
CONECT      H23    1 C58
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C60
CONECT      H27    1 C62
CONECT      H28    1 C62
CONECT      H29    1 C63
CONECT      H30    1 C63
CONECT      H31    1 C65
CONECT      H32    1 C65
CONECT      H33    1 C66
CONECT      H34    1 C66
CONECT      H35    1 C83
CONECT      H36    1 C83
CONECT      H37    1 C83
CONECT      H38    1 C85
CONECT      H39    1 C85
CONECT      H40    1 C85
CONECT      H41    1 C87
CONECT      H42    1 C87
CONECT      H43    1 C87
END   
HET    BGY             85
HETNAM     BGY tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpho
HETNAM   2 BGY lin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]p
HETNAM   3 BGY yridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
FORMUL      BGY    C31 H43 Cl1 I1 N5 O4

RESIDUE   BGZ     86
CONECT      C16    3 C14  C17  H1
CONECT      C15    4 C14  H2   H3   H4
CONECT      C14    3 C16  C15  C13
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  H6
CONECT      C13    4 C14  C11  O1   H7
CONECT      C11    4 C13  C10  C12  H8
CONECT      C2     4 C3   C1   H9   H10
CONECT      C3     4 C2   C4   O3   H11
CONECT      C4     4 C3   C5   H12  H13
CONECT      C5     4 C4   C6   H14  H15
CONECT      C6     4 C5   C7   O4   C8
CONECT      C1     3 C2   O2   O1
CONECT      C7     4 C6   H16  H17  H18
CONECT      O8     2 C26  H19
CONECT      C22    4 O7   C23  C21  H20
CONECT      C26    4 O8   C24  C27  H21
CONECT      C25    4 C24  H22  H23  H24
CONECT      C24    4 C26  C25  C23  H25
CONECT      C28    4 C27  H26  H27  H28
CONECT      O7     2 C22  C23
CONECT      C27    4 C26  C28  H29  H30
CONECT      O2     1 C1
CONECT      O1     2 C13  C1
CONECT      O3     2 C3   H31
CONECT      O4     2 C6   H32
CONECT      C23    4 C22  C24  O7   H33
CONECT      O5     2 C8   C29
CONECT      O6     1 C29
CONECT      C21    4 C22  C19  H34  H35
CONECT      C19    4 C18  C21  C20  H36
CONECT      C20    4 C19  H37  H38  H39
CONECT      C10    3 C11  C9   H40
CONECT      C9     3 C10  C8   H41
CONECT      C8     4 C6   O5   C9   H42
CONECT      C29    3 O5   O6   C30
CONECT      C30    4 C29  H43  H44  H45
CONECT      C12    4 C11  H46  H47  H48
CONECT      H1     1 C16
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C13
CONECT      H8     1 C11
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 O8
CONECT      H20    1 C22
CONECT      H21    1 C26
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C24
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 O3
CONECT      H32    1 O4
CONECT      H33    1 C23
CONECT      H34    1 C21
CONECT      H35    1 C21
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C10
CONECT      H41    1 C9
CONECT      H42    1 C8
CONECT      H43    1 C30
CONECT      H44    1 C30
CONECT      H45    1 C30
CONECT      H46    1 C12
CONECT      H47    1 C12
CONECT      H48    1 C12
END   
HET    BGZ             86
HETNAM     BGZ [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-
HETNAM   2 BGZ [(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R
HETNAM   3 BGZ },3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-di
HETNAM   4 BGZ en-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclo
HETNAM   5 BGZ dodec-4-en-6-yl] ethanoate
FORMUL      BGZ    C30 H48 O8

RESIDUE   BH0     73
CONECT      C1     4 C2   C9   N3   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   H55
CONECT      C6     3 C5   C7   H66
CONECT      C7     3 C6   C8   H77
CONECT      C8     3 C3   C7   H88
CONECT      C9     4 C1   O1   C10  H99
CONECT      O1     2 C9   HO3
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  S1   N2
CONECT      S1     4 N1   O2   C12  O8
CONECT      O2     1 S1
CONECT      N2     3 N1   C11  C15
CONECT      N3     3 C1   C11  C14
CONECT      C11    3 N2   N3   O3
CONECT      O3     1 C11
CONECT      C14    4 N3   C22 H141 H142
CONECT      C15    4 N2   C28 H151 H152
CONECT      C12    3 S1   C31  C32
CONECT      C17    3 C18  C22 H117
CONECT      C18    3 C17  C19 H118
CONECT      C19    3 C18  C20  O4
CONECT      C20    3 C19  C21 H220
CONECT      C21    3 C20  C22 H221
CONECT      C22    3 C14  C17  C21
CONECT      C23    3 C24  C28 H223
CONECT      C24    3 C23  C25 H224
CONECT      C25    3 C24  C26  O5
CONECT      C26    3 C25  C27 H226
CONECT      C27    3 C26  C28 H227
CONECT      C28    3 C15  C23  C27
CONECT      O4     2 C19  HO2
CONECT      O5     2 C25  HO1
CONECT      C31    3 C12  C33 H331
CONECT      C32    3 C12  C34 H332
CONECT      O8     1 S1
CONECT      C33    3 C31  C13  C16
CONECT      C34    3 C32  C13 H334
CONECT      C13    3 C33  C34 H113
CONECT      C16    2 C33  N4
CONECT      N4     1 C16
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H44    1 C4
CONECT      H55    1 C5
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H99    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H117    1 C17
CONECT     H118    1 C18
CONECT     H220    1 C20
CONECT     H221    1 C21
CONECT     H223    1 C23
CONECT     H224    1 C24
CONECT     H226    1 C26
CONECT     H227    1 C27
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H334    1 C34
CONECT     H113    1 C13
CONECT      HO1    1 O5
CONECT      HO2    1 O4
CONECT      HO3    1 O1
END   
HET    BH0             73
HETNAM     BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO
HETNAM   2 BH0 -[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE
FORMUL      BH0    C32 H30 N4 O6 S1

RESIDUE   BH1    143
CONECT      O1D    1 CGD
CONECT      CGD    3 O1D  O2D  CBD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      CBD    4 CGD  CHA  CAD  HBD
CONECT      CHA    3 CBD  C4D  C1A
CONECT      C4D    3 CHA  C3D  ND
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C1D    3 C2D  ND   CHD
CONECT      ND     3 C4D  C1D  HD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H3C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2C    4 C3C  CMC  C1C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C1C    3 C2C  NC   CHC
CONECT      NC     3 C4C  C1C  HC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OBB    1 CAB
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  HB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 CHB  C3A  NA
CONECT      C3A    4 C4A  CMA  C2A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    4 C3A  C1A  CAA  H2A
CONECT      C1A    3 CHA  C2A  NA
CONECT      NA     3 C4A  C1A  HA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H1C1 H1C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C5     4 C3   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      HBD    1 CBD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HD     1 ND
CONECT      HHD    1 CHD
CONECT      H3C    1 C3C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HC     1 NC
CONECT      HHC    1 CHC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HB     1 NB
CONECT      HHB    1 CHB
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2A    1 C2A
CONECT      HA     1 NA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BH1            143
HETNAM     BH1 BACTERIOPHEOPHYTIN
FORMUL      BH1    C55 H78 N4 O6

RESIDUE   BH2     17
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H1N  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H1N    1 N
CONECT      HOB    1 OB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT     HOD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    BH2             17
HETNAM     BH2 (3R)-3-hydroxy-L-aspartic acid
FORMUL      BH2    C4 H7 N1 O5

RESIDUE   BH3     70
CONECT      OAD    2 PBC  H1
CONECT      PBC    4 OAD  OAE  OAB  CAZ
CONECT      OAE    1 PBC
CONECT      OAB    1 PBC
CONECT      CAZ    4 PBC  PBD  CAY  H3
CONECT      PBD    4 CAZ  OAF  OAG  OAC
CONECT      OAF    2 PBD  H4
CONECT      OAG    2 PBD  H5
CONECT      OAC    1 PBD
CONECT      CAY    4 CAZ  NBB  H6   H7
CONECT      NBB    3 CAY  CAJ  CAI
CONECT      CAJ    3 NBB  NBA  H8
CONECT      CAI    3 NBB  CAH  H9
CONECT      CAH    3 CAI  NBA  H10
CONECT      NBA    3 CAJ  CAH  CAX
CONECT      CAX    4 NBA  CAW  H11  H12
CONECT      CAW    4 CAX  CAV  H13  H14
CONECT      CAV    4 CAW  CAU  H15  H16
CONECT      CAU    4 CAV  CAT  H17  H18
CONECT      CAT    4 CAU  CAS  H19  H20
CONECT      CAS    4 CAT  CAR  H21  H22
CONECT      CAR    4 CAS  CAQ  H23  H24
CONECT      CAQ    4 CAR  CAP  H25  H26
CONECT      CAP    4 CAQ  CAO  H27  H28
CONECT      CAO    4 CAP  CAN  H29  H30
CONECT      CAN    4 CAO  CAM  H31  H32
CONECT      CAM    4 CAN  CAL  H33  H34
CONECT      CAL    4 CAM  CAK  H35  H36
CONECT      CAK    4 CAL  CAA  H37  H38
CONECT      CAA    4 CAK  H39  H40  H41
xxCONECT      H1     1 OAD
CONECT      H3     1 CAZ
xxCONECT      H4     1 OAF
xxCONECT      H5     1 OAG
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAX
CONECT      H12    1 CAX
CONECT      H13    1 CAW
CONECT      H14    1 CAW
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CAP
CONECT      H28    1 CAP
CONECT      H29    1 CAO
CONECT      H30    1 CAO
CONECT      H31    1 CAN
CONECT      H32    1 CAN
CONECT      H33    1 CAM
CONECT      H34    1 CAM
CONECT      H35    1 CAL
CONECT      H36    1 CAL
CONECT      H37    1 CAK
CONECT      H38    1 CAK
CONECT      H39    1 CAA
CONECT      H40    1 CAA
CONECT      H41    1 CAA
END   
HET    BH3             70
HETNAM     BH3 hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-
HETNAM   2 BH3 1-phosphonoethyl]phosphonate
FORMUL      BH3    C20 H40 N2 O6 P2

RESIDUE   BH4     32
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N3   N11
CONECT      N8     3 C7   C10  HN8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C7   N5   C13  H6
CONECT      N5     3 C6   C9   HN5
CONECT      C4     3 N3   C9   O12
CONECT      N3     3 C2   C4   HN3
CONECT      C10    3 N1   N8   C9
CONECT      C9     3 N5   C4   C10
CONECT      C17    4 C15 H171 H172 H173
CONECT      O16    2 C15  H16
CONECT      C15    4 C17  O16  C13  H15
CONECT      N11    3 C2  H111 H112
CONECT      O12    1 C4
CONECT      C13    4 C6   C15  O14  H13
CONECT      O14    2 C13  H14
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT      HN3    1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H16    1 O16
CONECT      H15    1 C15
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H14    1 O14
END   
HET    BH4             32
HETNAM     BH4 (6R,1'R,2'S)-5,6,7,8 TETRAHYDROBIOPTERIN
FORMUL      BH4    C9 H15 N5 O3

RESIDUE   BH5     71
CONECT      OAE    1 PBD
CONECT      PBD    4 OAE  OAF  OAB  CBC
CONECT      OAF    2 PBD  H1
CONECT      OAB    2 PBD  H2
CONECT      CBC    4 PBD  PBE  OAD  CAZ
CONECT      PBE    4 CBC  OAG  OAH  OAC
CONECT      OAG    1 PBE
CONECT      OAH    2 PBE  H4
CONECT      OAC    1 PBE
CONECT      OAD    2 CBC  H5
CONECT      CAZ    4 CBC  NBB  H6   H7
CONECT      NBB    3 CAZ  CAK  CAJ
CONECT      CAK    3 NBB  NBA  H8
CONECT      CAJ    3 NBB  CAI  H9
CONECT      CAI    3 CAJ  NBA  H10
CONECT      NBA    3 CAK  CAI  CAY
CONECT      CAY    4 NBA  CAX  H11  H12
CONECT      CAX    4 CAY  CAW  H13  H14
CONECT      CAW    4 CAX  CAV  H15  H16
CONECT      CAV    4 CAW  CAU  H17  H18
CONECT      CAU    4 CAV  CAT  H19  H20
CONECT      CAT    4 CAU  CAS  H21  H22
CONECT      CAS    4 CAT  CAR  H23  H24
CONECT      CAR    4 CAS  CAQ  H25  H26
CONECT      CAQ    4 CAR  CAP  H27  H28
CONECT      CAP    4 CAQ  CAO  H29  H30
CONECT      CAO    4 CAP  CAN  H31  H32
CONECT      CAN    4 CAO  CAM  H33  H34
CONECT      CAM    4 CAN  CAL  H35  H36
CONECT      CAL    4 CAM  CAA  H37  H38
CONECT      CAA    4 CAL  H39  H40  H41
xxCONECT      H1     1 OAF
xxCONECT      H2     1 OAB
xxCONECT      H4     1 OAH
CONECT      H5     1 OAD
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAI
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 CAX
CONECT      H14    1 CAX
CONECT      H15    1 CAW
CONECT      H16    1 CAW
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 CAQ
CONECT      H28    1 CAQ
CONECT      H29    1 CAP
CONECT      H30    1 CAP
CONECT      H31    1 CAO
CONECT      H32    1 CAO
CONECT      H33    1 CAN
CONECT      H34    1 CAN
CONECT      H35    1 CAM
CONECT      H36    1 CAM
CONECT      H37    1 CAL
CONECT      H38    1 CAL
CONECT      H39    1 CAA
CONECT      H40    1 CAA
CONECT      H41    1 CAA
END   
HET    BH5             71
HETNAM     BH5 hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-
HETNAM   2 BH5 ium-1-yl)-1-phosphonoethyl]phosphonate
FORMUL      BH5    C20 H40 N2 O7 P2

RESIDUE   BH6     23
CONECT      B      3 O1   O2   C3
CONECT      CL     1 C14
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C3     4 B    N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   C11  H8
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 CL   C7   C13
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BH6             23
HETNAM     BH6 {[(2-chlorobenzoyl)amino]methyl}boronic acid
FORMUL      BH6    C8 H9 B1 Cl1 N1 O3

RESIDUE   BH7     51
CONECT      N1     3 C2   C5   HN1
CONECT      C2     4 N1   C3   C6  H21A
CONECT      C3     4 C2   N4   C8   H31
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O9
CONECT      C6     4 C2   S7   H61  H62
CONECT      S7     2 C6   C8
CONECT      C8     4 C3   S7   C10  H81
CONECT      O9     1 C5
CONECT      C10    4 C8   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H18
CONECT      C17    4 N16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    4 C20  C22  H27  H28
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H29
CONECT      O24    1 C22
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT      H31    1 C3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 O23
END   
HET    BH7             51
HETSYN     BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTA
HETSYN   2 BH7 NOYLAMINO]-HEXANOIC ACID
HETNAM     BH7 E-AMINO BIOTINYL CAPROIC ACID
FORMUL      BH7    C16 H27 N3 O4 S1

RESIDUE   BH8     55
CONECT      OAD    2 PAX  H1
CONECT      PAX    4 OAD  OAE  OAB  CAU
CONECT      OAE    2 PAX  H2
CONECT      OAB    1 PAX
CONECT      CAU    4 PAX  PAY  CAT  H3
CONECT      PAY    4 CAU  OAF  OAG  OAC
CONECT      OAF    2 PAY  H4
CONECT      OAG    1 PAY
CONECT      OAC    1 PAY
CONECT      CAT    4 CAU  NAW  H6   H7
CONECT      NAW    3 CAT  CAJ  CAI
CONECT      CAJ    3 NAW  NAV  H8
CONECT      CAI    3 NAW  CAH  H9
CONECT      CAH    3 CAI  NAV  H10
CONECT      NAV    3 CAJ  CAH  CAS
CONECT      CAS    4 NAV  CAR  H11  H12
CONECT      CAR    4 CAS  CAQ  H13  H14
CONECT      CAQ    4 CAR  CAP  H15  H16
CONECT      CAP    4 CAQ  CAO  H17  H18
CONECT      CAO    4 CAP  CAN  H19  H20
CONECT      CAN    4 CAO  CAM  H21  H22
CONECT      CAM    4 CAN  CAL  H23  H24
CONECT      CAL    4 CAM  CAK  H25  H26
CONECT      CAK    4 CAL  CAA  H27  H28
CONECT      CAA    4 CAK  H29  H30  H31
xxCONECT      H1     1 OAD
xxCONECT      H2     1 OAE
CONECT      H3     1 CAU
xxCONECT      H4     1 OAF
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAL
CONECT      H26    1 CAL
CONECT      H27    1 CAK
CONECT      H28    1 CAK
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
END   
HET    BH8             55
HETNAM     BH8 hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-pho
HETNAM   2 BH8 sphonoethyl]phosphonate
FORMUL      BH8    C15 H30 N2 O6 P2

RESIDUE   BH9     48
CONECT      N1     3 C2   N5   HN1
CONECT      C2     3 N1   C14  H2
CONECT      C4     3 N5   C14  H4
CONECT      N5     2 N1   C4
CONECT      C6     3 C7   C11  C14
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 N8   C10  N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 N8   C13  H12
CONECT      C13    3 C12  N14  N15
CONECT      C14    3 C2   C4   C6
CONECT      N14    2 C9   C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  O47
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C27    4 C20  C28  C32  C36
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C32    4 C27  H32 H32A H32B
CONECT      C36    4 C27  H36 H36A H36B
CONECT      O47    1 C16
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      HN1    1 N1
END   
HET    BH9             48
HETNAM     BH9 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridi
HETNAM   2 BH9 n-2-yl]benzamide
FORMUL      BH9    C21 H21 N5 O1

RESIDUE   BHA     18
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT      N4     3 C4  HN41 HN42
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    BHA             18
HETNAM     BHA 2-HYDROXY-4-AMINOBENZOIC ACID
FORMUL      BHA    C7 H7 N1 O3

RESIDUE   BHB     39
CONECT      N4     3 C6  HN41 HN42
CONECT      C6     3 N4   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   N3   C41
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C41
CONECT      O1     1 C7
CONECT      C41    3 C3   C7   C5
CONECT      C5     3 C6   C41  H5
CONECT      C9     4 C2   S1   H91  H92
CONECT      S1     2 C9   C16
CONECT      C16    4 S1   C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C20  C19
CONECT      C20    4 N18 H201 H202 H203
CONECT      C19    4 N18 H191 H192 H193
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    BHB             39
HETNAM     BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-Q
HETNAM   2 BHB UINAZOLIN-4-ONE
FORMUL      BHB    C13 H19 N5 O1 S1

RESIDUE   BHC     30
CONECT      C1     3 CO1  C2   C6
CONECT      CO1    3 C1   O11  O12
CONECT      O11    1 CO1
CONECT      O12    2 CO1  H12
CONECT      C2     3 C1   CO2  C3
CONECT      CO2    3 C2   O21  O22
CONECT      O21    1 CO2
CONECT      O22    2 CO2  H22
CONECT      C3     3 C2   CO3  C4
CONECT      CO3    3 C3   O31  O32
CONECT      O31    1 CO3
CONECT      O32    2 CO3  H32
CONECT      C4     3 C3   CO4  C5
CONECT      CO4    3 C4   O41  O42
CONECT      O41    1 CO4
CONECT      O42    2 CO4  H42
CONECT      C5     3 C4   CO5  C6
CONECT      CO5    3 C5   O51  O52
CONECT      O51    1 CO5
CONECT      O52    2 CO5  H52
CONECT      C6     3 C1   C5   CO6
CONECT      CO6    3 C6   O61  O62
CONECT      O61    1 CO6
CONECT      O62    2 CO6  H62
CONECT      H12    1 O12
CONECT      H22    1 O22
CONECT      H32    1 O32
CONECT      H42    1 O42
CONECT      H52    1 O52
CONECT      H62    1 O62
END   
HET    BHC             30
HETNAM     BHC BENZENE HEXACARBOXYLIC ACID
FORMUL      BHC    C12 H6 O12

RESIDUE   BHD     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    BHD             17
HETSYN     BHD BETA-HYDROXYASPARTIC ACID
HETNAM     BHD (3S)-3-hydroxy-L-aspartic acid
FORMUL      BHD    C4 H7 N1 O5

RESIDUE   BHE     68
CONECT      C1     4 C2   O5   O2A  H1
CONECT      O1     2 C1B  C1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O6     2 C6A  HO6
CONECT      C6B    4 C5B H6BA  C19 H6BB
CONECT      C5B    4 C6B  C4B  H5B H5BA
CONECT      C4B    4 C5B  C3B  H4B H4BA
CONECT      C3B    4 C4B  C2B  H3B H3BA
CONECT      C2B    4 C3B  C1B  H2B H2BA
CONECT      C1B    4 O1   C2B  H1B H1BA
CONECT      C1A    4 O1   O5A  C2A  H1A
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 O5A  C6A  C4A  H5A
CONECT      C6A    4 O6   C5A H6AA H6AB
CONECT      C4A    4 C5A  O4A  C3A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C1   C2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO6    1 O6
CONECT     H6BA    1 C6B
CONECT      C19    4 C6B  H34  H35  C20
CONECT     H6BB    1 C6B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      C20    4 C19  H36  H37  H38
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C20
END   
HET    BHE             68
HETSYN     BHE H-antigen acceptor; alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH
HETSYN   2 BHE 2)7CH3
HETNAM     BHE octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-gal
HETNAM   2 BHE actopyranoside
FORMUL      BHE    C20 H38 O10

RESIDUE   BHF     33
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   O2   C10
CONECT      O2     1 C9
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C10  C18  O1
CONECT      O1     2 C19  C7
CONECT      C7     3 C8   O1   C1
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BHF             33
HETSYN     BHF 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE
HETNAM     BHF 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE
FORMUL      BHF    C19 H12 O2

RESIDUE   BHG     42
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    BHG             42
HETSYN     BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
HETSYN   2 BHG ; hexyl beta-D-galactoside; hexyl D-galactoside; hexyl

HETSYN   3 BHG galactoside
HETNAM     BHG hexyl beta-D-galactopyranoside
FORMUL      BHG    C12 H24 O6

RESIDUE   BHH     22
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   NE   H11  H12
CONECT      NE     3 C1   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH  HH11
CONECT      NH2    2 CZ  HH21
CONECT      OH     2 NH1  HH1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT      HH1    1 OH
END   
HET    BHH             22
HETNAM     BHH N-BUTYL-N'-HYDROXYGUANIDINE
FORMUL      BHH    C5 H13 N3 O1

RESIDUE   BHI     29
CONECT      O1     2 C14  HO1
CONECT      O2     2 P5   HO2
CONECT      O3     1 P5
CONECT      O4     2 P5   HO4
CONECT      P5     4 O2   O3   O4   O6
CONECT      O6     2 P5   P9
CONECT      O7     2 P9   HO7
CONECT      O8     1 P9
CONECT      P9     4 O6   O7   O8   O15
CONECT      C10    4 C14  BR  H101 H102
CONECT      C11    4 C14 H111 H112 H113
CONECT      C12    4 C13  O15 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O1   C10  C11  C13
CONECT      O15    2 P9   C12
CONECT      BR     1 C10
CONECT      HO1    1 O1
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
xxCONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    BHI             29
HETNAM     BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      BHI    C5 H13 Br1 O8 P2

RESIDUE   BHJ     94
CONECT      C4     4 C5   N3   H1   H2
CONECT      C5     4 C4   O6   H3   H4
CONECT      C13    4 C15  N3   H5   H6
CONECT      C22    3 C23  C39  N21
CONECT      C1     4 C2   O6   H7   H8
CONECT      C2     4 C1   N3   H9   H10
CONECT      C23    3 C22  C24  C33
CONECT      C31    4 C30  N32  H11  H12
CONECT      C15    4 C13  C17  H13  H14
CONECT      C17    4 C15  N19  H15  H16
CONECT      C24    3 C23  C30  N19
CONECT      C30    4 C31  C24  H17  H18
CONECT      C33    4 C23  N32  H19  H20
CONECT      C39    3 C22  C41  C45
CONECT      C41    3 C39  C42  H21
CONECT      C42    3 C41  C43  C62
CONECT      C43    3 C42  C44  CL6
CONECT      C44    3 C43  C45  H22
CONECT      C45    3 C39  C44  H23
CONECT      C58    4 S52  H24  H25  H26
CONECT      C62    2 C42  C64
CONECT      C64    2 C62  C66
CONECT      C66    3 C64  C68  C72
CONECT      C68    3 C66  C69  H27
CONECT      C69    3 C68  C70  C82
CONECT      C70    3 C69  C71  C79
CONECT      C71    3 C70  C72  H28
CONECT      C72    3 C66  C71  H29
CONECT      C79    4 C70  C80  H30  H31
CONECT      C80    4 C79  C88  N81  H32
CONECT      C82    4 C69  N81  H33  H34
CONECT      C88    3 C80  N92  O90
CONECT      C94    4 C95  N92  H35  H36
CONECT      C95    4 C94  C96  H37  H38
CONECT      C96    4 C95  C97  H39  H40
CONECT      C97    4 C96  C98  H41  H42
CONECT      C98    4 C97  N92  H43  H44
CONECT      N19    3 C17  C24  N21
CONECT      N21    2 C22  N19
CONECT      N3     3 C4   C13  C2
CONECT      N32    3 C31  C33  S52
CONECT      N81    3 C80  C82  H46
CONECT      N92    3 C88  C94  C98
CONECT      O54    1 S52
CONECT      O56    1 S52
CONECT      O6     2 C5   C1
CONECT      O90    1 C88
CONECT      S52    4 C58  N32  O54  O56
CONECT      CL6    1 C43
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C41
CONECT      H22    1 C44
CONECT      H23    1 C45
CONECT      H24    1 C58
CONECT      H25    1 C58
CONECT      H26    1 C58
CONECT      H27    1 C68
CONECT      H28    1 C71
CONECT      H29    1 C72
CONECT      H30    1 C79
CONECT      H31    1 C79
CONECT      H32    1 C80
CONECT      H33    1 C82
CONECT      H34    1 C82
CONECT      H35    1 C94
CONECT      H36    1 C94
CONECT      H37    1 C95
CONECT      H38    1 C95
CONECT      H39    1 C96
CONECT      H40    1 C96
CONECT      H41    1 C97
CONECT      H42    1 C97
CONECT      H43    1 C98
CONECT      H44    1 C98
CONECT      H46    1 N81
END   
HET    BHJ             94
HETNAM     BHJ {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholi
HETNAM   2 BHJ n-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyr
HETNAM   3 BHJ idin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin
HETNAM   4 BHJ -3-yl}(piperidin-1-yl)methanone
FORMUL      BHJ    C37 H45 Cl1 N6 O4 S1

RESIDUE   BHK     30
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAG    3 CAH  CAL  CAD
CONECT      CAD    4 CAG  CAB  HAD HADA
CONECT      CAB    4 CAD  CAC  CAA  HAB
CONECT      CAC    3 CAB  OAN  OAM
CONECT      OAN    2 CAC HOAN
CONECT      OAM    1 CAC
CONECT      CAA    4 CAB  CAE  HAA HAAA
CONECT      CAE    3 CAA  OAO  CAF
CONECT      OAO    1 CAE
CONECT      CAF    4 CAE  OAP  HAF HAFA
CONECT      OAP    2 CAF HOAP
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAB    1 CAB
CONECT     HOAN    1 OAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HOAP    1 OAP
END   
HET    BHK             30
HETNAM     BHK (2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid
FORMUL      BHK    C12 H14 O4

RESIDUE   BHL     21
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   HO7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO7    1 O7
END   
HET    BHL             21
HETSYN     BHL 6-BROMOHEXANOL
HETNAM     BHL 6-BROMOHEXAN-1-OL
FORMUL      BHL    C6 H13 Br1 O1

RESIDUE   BHM     31
CONECT     BRAI    1 C13
CONECT      C13    4BRAI  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N09
CONECT      O10    1 C10
CONECT      N09    3 C10  C06  H09
CONECT      C06    3 N09  C05  C01
CONECT      C05    3 C06  C04  H05
CONECT      C01    3 C06  C02  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  N08  C04
CONECT      N08    3 C03  O02  O01
CONECT      O02    1 N08
CONECT      O01    1 N08
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H09    1 N09
CONECT      H05    1 C05
CONECT      H01    1 C01
CONECT      H02    1 C02
END   
HET    BHM             31
HETNAM     BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROM
HETNAM   2 BHM ETHYL)PHENYL]PROPANAMIDE
FORMUL      BHM    C11 H10 Br1 F3 N2 O4

RESIDUE   BHN     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   C9   C19
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O18
CONECT      O18    2 C18 HO18
CONECT      C19    4 N8   C20  H19 H19A
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      C21    4 N11  C22  H21 H21A
CONECT      O21    2 C20 HO21
CONECT      C22    3 C21  O22  O23
CONECT      O22    1 C22
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT     HO23    1 O23
END   
HET    BHN             52
HETSYN     BHN N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic 
HETSYN   2 BHN acid
HETNAM     BHN 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy
HETNAM   2 BHN l-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
FORMUL      BHN    C20 H24 N2 O6

RESIDUE   BHO     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O1   N
CONECT      O1     1 C
CONECT      N      3 C    O2   HN
CONECT      O2     2 N    HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    BHO             17
HETNAM     BHO BENZHYDROXAMIC ACID
FORMUL      BHO    C7 H7 N1 O2

RESIDUE   BHP     73
CONECT      C9     4 C8   C10  H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C13    3 O1   C12  N
CONECT      O1     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      N      3 C13  C14  H
CONECT      C14    4 N    C15  C29  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  O2
CONECT      O2     2 C19  C22
CONECT      C29    4 C14  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O3   O4T
CONECT      O3     1 C31
CONECT      O4T    2 C31  HXT
CONECT      C22    4 O2   C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C23  C27  H28
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H      1 N
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HXT    1 O4T
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    BHP             73
HETNAM     BHP (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)-
HETNAM   2 BHP PENTANOIC ACID
FORMUL      BHP    C31 H37 N1 O4

RESIDUE   BHQ     38
CONECT      O1     2 C1   HO1
CONECT      O2     2 C4   HO2
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    4 C5   C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    BHQ             38
HETSYN     BHQ 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE
HETNAM     BHQ 2,5-DITERT-BUTYLBENZENE-1,4-DIOL
FORMUL      BHQ    C14 H22 O2

RESIDUE   BHR     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   C9   C19
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O18
CONECT      O18    2 C18 HO18
CONECT      C19    4 N8   C20  H19 H19A
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      C21    4 N11  C22  H21 H21A
CONECT      O21    2 C20 HO21
CONECT      C22    3 C21  O22  O23
CONECT      O22    1 C22
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT     HO23    1 O23
END   
HET    BHR             53
HETNAM     BHR 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy
HETNAM   2 BHR l-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid
FORMUL      BHR    C20 H24 N2 O7

RESIDUE   BHS     32
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C8A  C7   HN8
CONECT      C1'    4 C6   O1'  C2'  H1'
CONECT      O1'    2 C1'  HO1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H1'    1 C1'
CONECT      HO1    1 O1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    BHS             32
HETNAM     BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      BHS    C9 H15 N5 O3

RESIDUE   BHT     82
CONECT      O43    1 S39
CONECT      S39    4 O43  O44  O45  C32
CONECT      O44    1 S39
CONECT      O45    2 S39  H45
CONECT      C32    3 S39  C26  C38
CONECT      C26    3 C32  C23  H26
CONECT      C38    3 C32  C33  H38
CONECT      C33    3 C38  C27  H33
CONECT      C27    3 C33  C23  H27
CONECT      C23    3 C26  C27  N20
CONECT      N20    3 C23  C17  H20
CONECT      C17    3 N20  C12  C11
CONECT      C12    3 C17  C6   H12
CONECT      C6     3 C12  C2   H6
CONECT      C11    3 C17  C5   H11
CONECT      C5     3 C11  C2   H5
CONECT      C2     3 C6   C5   C1
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   C10  C9
CONECT      C10    3 C4   C16  H10
CONECT      C16    3 C10  C19  H16
CONECT      C9     3 C4   C15  H9
CONECT      C15    3 C9   C19  H15
CONECT      C19    3 C16  C15  N22
CONECT      N22    3 C19  C25  H22
CONECT      C25    3 N22  C30  C31
CONECT      C30    3 C25  C36  H30
CONECT      C36    3 C30  C42  H36
CONECT      C42    3 C36  S49  C37
CONECT      S49    4 C42  O51  O52  O50
CONECT      O51    2 S49  H51
CONECT      O52    1 S49
CONECT      O50    1 S49
CONECT      C37    3 C42  C31  H37
CONECT      C31    3 C25  C37  H31
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C14  H8
CONECT      C14    3 C8   C18  H14
CONECT      C7     3 C3   C13  H7
CONECT      C13    3 C7   C18  H13
CONECT      C18    3 C14  C13  N21
CONECT      N21    3 C18  C24  H21
CONECT      C24    3 N21  C28  C29
CONECT      C28    3 C24  C34  H28
CONECT      C29    3 C24  C35  H29
CONECT      C35    3 C29  C40  H35
CONECT      C40    3 C35  C34  H40
CONECT      C34    3 C28  C40  S41
CONECT      S41    4 C34  O47  O48  O46
CONECT      O47    1 S41
CONECT      O48    1 S41
CONECT      O46    2 S41  H46
CONECT      H45    1 O45
CONECT      H26    1 C26
CONECT      H38    1 C38
CONECT      H33    1 C33
CONECT      H27    1 C27
CONECT      H20    1 N20
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H22    1 N22
CONECT      H30    1 C30
CONECT      H36    1 C36
CONECT      H51    1 O51
CONECT      H37    1 C37
CONECT      H31    1 C31
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H46    1 O46
END   
HET    BHT             82
HETSYN     BHT BLUE HT
HETNAM     BHT N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCL
HETNAM   2 BHT OHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM
FORMUL      BHT    C37 H30 N3 O9 S3 1+

RESIDUE   BHU     23
CONECT      C1     4 N2   B9   H1   H2
CONECT      N2     3 C1   C3   H3
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   C8   H4
CONECT      C6     4 C5   S7   H5   H6
CONECT      S7     2 C6   H7
CONECT      C8     4 C5   H8   H9   H10
CONECT      B9     3 C1   O10  O11
CONECT      O10    2 B9   H11
CONECT      O11    2 B9   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N2
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 S7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 O10
CONECT      H12    1 O11
END   
HET    BHU             23
HETSYN     BHU (S)-((3-mercapto-2-methylpropanamido)methyl)boronic aci
HETSYN   2 BHU d
HETNAM     BHU [[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboroni
HETNAM   2 BHU c acid
FORMUL      BHU    C5 H12 B1 N1 O3 S1

RESIDUE   BHV    105
CONECT      C21    4 C3   N23  H1   H2
CONECT      C31    3 C29  C33  C35
CONECT      C5     3 C6   C4   H3
CONECT      C2     3 C1   C3   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   C37
CONECT      C4     3 C5   C13  C3
CONECT      C13    4 C4   F15  F17  F19
CONECT      C25    3 C29  N23  O27
CONECT      C29    3 C31  C25  H6
CONECT      C3     3 C21  C2   C4
CONECT      C33    4 C31  H7   H8   H9
CONECT      C35    4 C31  H10  H11  H12
CONECT      C37    3 C1   C39  N42
CONECT      C39    3 C37  C40  C51
CONECT      C40    3 C39  C48  N41
CONECT      C48    4 C40  C49  H13  H14
CONECT      C49    4 C48  N50  H15  H16
CONECT      C51    4 C39  N50  H17  H18
CONECT      C57    4 C59  N41  H19  H20
CONECT      C59    4 C57  C61  H21  H52
CONECT      C61    4 C59  N63  H22  H53
CONECT      C65    4 C66  N63  H23  H24
CONECT      C66    4 C65  O67  H25  H26
CONECT      C68    4 C69  O67  H27  H28
CONECT      C69    4 C68  N63  H29  H30
CONECT      C76    3 C80  N50  O78
CONECT      C80    4 C76  C82  H31  H32
CONECT      C82    4 C80  C84  C88  H33
CONECT      C84    4 C82  C85  H34  H35
CONECT      C85    4 C84  N86  H36  H37
CONECT      C87    4 C88  N86  H38  H39
CONECT      C88    4 C82  C87  H40  H41
CONECT      C93    4 C98  H42  H43  H44
CONECT      C94    4 C98  H45  H46  H47
CONECT      C95    3 N86  O97  O99
CONECT      C96    4 C98  H48  H49  H50
CONECT      C98    4 C93  C94  C96  O99
CONECT      F15    1 C13
CONECT      F17    1 C13
CONECT      F19    1 C13
CONECT      N23    3 C21  C25  H51
CONECT      N41    3 C40  C57  N42
CONECT      N42    2 C37  N41
CONECT      N50    3 C49  C51  C76
CONECT      N63    3 C61  C65  C69
CONECT      N86    3 C85  C87  C95
CONECT      O27    1 C25
CONECT      O67    2 C66  C68
CONECT      O78    1 C76
CONECT      O97    1 C95
CONECT      O99    2 C95  C98
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C29
CONECT      H7     1 C33
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C35
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C48
CONECT      H14    1 C48
CONECT      H15    1 C49
CONECT      H16    1 C49
CONECT      H17    1 C51
CONECT      H18    1 C51
CONECT      H19    1 C57
CONECT      H20    1 C57
CONECT      H21    1 C59
CONECT      H22    1 C61
CONECT      H23    1 C65
CONECT      H24    1 C65
CONECT      H25    1 C66
CONECT      H26    1 C66
CONECT      H27    1 C68
CONECT      H28    1 C68
CONECT      H29    1 C69
CONECT      H30    1 C69
CONECT      H31    1 C80
CONECT      H32    1 C80
CONECT      H33    1 C82
CONECT      H34    1 C84
CONECT      H35    1 C84
CONECT      H36    1 C85
CONECT      H37    1 C85
CONECT      H38    1 C87
CONECT      H39    1 C87
CONECT      H40    1 C88
CONECT      H41    1 C88
CONECT      H42    1 C93
CONECT      H43    1 C93
CONECT      H44    1 C93
CONECT      H45    1 C94
CONECT      H46    1 C94
CONECT      H47    1 C94
CONECT      H48    1 C96
CONECT      H49    1 C96
CONECT      H50    1 C96
CONECT      H51    1 N23
CONECT      H52    1 C59
CONECT      H53    1 C61
END   
HET    BHV            105
HETNAM     BHV tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]meth
HETNAM   2 BHV yl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)pro
HETNAM   3 BHV pyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}
HETNAM   4 BHV -2-oxoethyl)piperidine-1-carboxylate
FORMUL      BHV    C38 H53 F3 N6 O5

RESIDUE   BHW    139
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   O2   O1
CONECT      C7     4 O2   C8   C11  H6
CONECT      N1     3 C2   C5   H7
CONECT      O2     2 C6   C7
CONECT      O3     2 C9   C10
CONECT      O4     2 C11  C12
CONECT      O6     2 C21  H8
CONECT      O1     1 C6
CONECT      C8     4 C7   C9   O15  H9
CONECT      C9     4 O3   C8   O5   H10
CONECT      C10    4 O3   C11  C13  C14
CONECT      C11    4 C7   O4   C10  H11
CONECT      C12    4 O4   H12  H13  H14
CONECT      C13    4 C10  H15  H16  H17
CONECT      C14    4 C10  H18  H19  H20
CONECT      O5     2 C9   C15
CONECT      C15    3 O5   C16  C20
CONECT      C16    3 C15  C17  C41
CONECT      C17    3 C16  C18  O7
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C15  C19  H22
CONECT      C21    3 O6   C18  C22
CONECT      C22    3 C21  C23  N2
CONECT      C23    3 C22  O7   O8
CONECT      O7     2 C17  C23
CONECT      O8     1 C23
CONECT      N2     3 C22  C24  H23
CONECT      C24    3 N2   O9   C25
CONECT      O9     1 C24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  N3   H24
CONECT      N3     3 C26  C27  H25
CONECT      C27    3 N3   C28  C30
CONECT      C28    3 C25  C27  C29
CONECT      C29    4 C28  H26  H27  H28
CONECT      C30    3 C27  O10  N4
CONECT      O10    1 C30
CONECT      N4     3 C30  C31  H29
CONECT      C31    3 N4   C32  C35
CONECT      C32    3 C31  O11  O14
CONECT      O11    2 C32  C33
CONECT      C33    3 O11  C34  C39
CONECT      C34    3 C33  C35  C36
CONECT      C35    3 C31  C34  O12
CONECT      O12    2 C35  H30
CONECT      C36    3 C34  C37  H31
CONECT      C37    3 C36  C38  H32
CONECT      C38    3 C37  C39  O13
CONECT      C39    3 C33  C38  C40
CONECT      C40    4 C39  H33  H34  H35
CONECT      O13    2 C38  C42
CONECT      O14    1 C32
CONECT      C41    4 C16  H36  H37  H38
CONECT      O15    2 C8   H39
CONECT      C42    4 O13  C43  O16  H40
CONECT      C43    4 C42  C44  O18  H41
CONECT      C44    4 C43  C45  O19  H42
CONECT      C45    4 C44  C46  O17  H43
CONECT      C46    4 C45  O16  C47  C48
CONECT      O16    2 C42  C46
CONECT      C47    4 C46  H44  H45  H46
CONECT      C48    4 C46  H47  H48  H49
CONECT      O17    2 C45  C49
CONECT      O18    2 C43  H50
CONECT      O19    2 C44  C50
CONECT      C49    4 O17  H51  H52  H53
CONECT      C50    3 O19  C51  O20
CONECT      C51    3 C50  C52  N5
CONECT      O20    1 C50
CONECT      C52    3 C51  C54  H54
CONECT      N5     3 C51  C53  H55
CONECT      C53    3 N5   C54  C55
CONECT      C54    3 C52  C53  H56
CONECT      C55    4 C53  H57  H58  H59
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H8     1 O6
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H24    1 C26
CONECT      H25    1 N3
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 N4
CONECT      H30    1 O12
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C41
CONECT      H37    1 C41
CONECT      H38    1 C41
CONECT      H39    1 O15
CONECT      H40    1 C42
CONECT      H41    1 C43
CONECT      H42    1 C44
CONECT      H43    1 C45
CONECT      H44    1 C47
CONECT      H45    1 C47
CONECT      H46    1 C47
CONECT      H47    1 C48
CONECT      H48    1 C48
CONECT      H49    1 C48
CONECT      H50    1 O18
CONECT      H51    1 C49
CONECT      H52    1 C49
CONECT      H53    1 C49
CONECT      H54    1 C52
CONECT      H55    1 N5
CONECT      H56    1 C54
CONECT      H57    1 C55
CONECT      H58    1 C55
CONECT      H59    1 C55
CONECT      H23    1 N2
END   
HET    BHW            139
HETNAM     BHW Coumermycin A1
FORMUL      BHW    C55 H59 N5 O20

RESIDUE   BHX     33
CONECT      O3     1 C2
CONECT      C2     3 O3   O2   C4
CONECT      O2     2 C2   H13
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   P6   H5   H5A
CONECT      P6     4 C5   O61  O6   C1
CONECT      O61    2 P6   H14
CONECT      O6     1 P6
CONECT      C1     4 P6   CA   H1   H1A
CONECT      CA     4 C1   C    CB   HA
CONECT      C      3 CA   O    OC
CONECT      O      1 C
CONECT      OC     2 C    H15
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   H12
CONECT      OE1    1 CD
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H12    1 OE2
CONECT      H13    1 O2
xxCONECT      H14    1 O61
CONECT      H15    1 OC
END   
HET    BHX             33
HETNAM     BHX (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl
HETNAM   2 BHX }pentanedioic acid
FORMUL      BHX    C9 H15 O8 P1

RESIDUE   BHY     56
CONECT      N1     3 S2   C15  HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 S1   C18  HN2
CONECT      C4     3 C3   C5   C10
CONECT      O4     1 S2
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C13
CONECT      C1     3 C2   C6   C14
CONECT      O1     1 S1
CONECT      S1     4 N2   O1   O2   C19
CONECT      O2     1 S1
CONECT      S2     4 N1   O4   O3   C20
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 S2
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   C17  C18  H13
CONECT      C14    4 C1   C15  C16  H14
CONECT      C15    4 N1   C14  H15 H15A
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C13  H17 H17A H17B
CONECT      C18    4 N2   C13  H18 H18A
CONECT      C19    4 S1   H19 H19A H19B
CONECT      C20    4 S2   H20 H20A H20B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    BHY             56
HETSYN     BHY (R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diy
HETSYN   2 BHY l))dimethanesulfonamide
HETNAM     BHY N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethan
HETNAM   2 BHY esulfonamide
FORMUL      BHY    C20 H28 N2 O4 S2

RESIDUE   BHZ     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   C9   C19
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 N8   C20  H19 H19A
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      C21    4 N11  C22  H21 H21A
CONECT      O21    2 C20 HO21
CONECT      C22    3 C21  O22  O23
CONECT      O22    1 C22
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT     HO23    1 O23
END   
HET    BHZ             51
HETNAM     BHZ 2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydrox
HETNAM   2 BHZ yphenyl)methyl]amino]ethanoic acid
FORMUL      BHZ    C20 H24 N2 O5

RESIDUE   BI1     55
CONECT      CBD    4 NBC HBD1 HBD2 HBD3
CONECT      NBC    3 CBD  CBE  CBB
CONECT      CBE    4 NBC HBE1 HBE2 HBE3
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI1             55
HETSYN     BI1 RBT205 INHIBITOR
HETNAM     BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-IND
HETNAM   2 BI1 OL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI1    C25 H24 N4 O2

RESIDUE   BI2     59
CONECT      CBD    4 NBC HBD1 HBD2 HBD3
CONECT      NBC    3 CBD  CBG  CBB
CONECT      CBG    4 NBC  CBF HBG1 HBG2
CONECT      CBF    4 CBG  CBE HBF1 HBF2
CONECT      CBE    4 CBF  CBB HBE1 HBE2
CONECT      CBB    4 NBC  CBE  CBA  HBB
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBB    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI2             59
HETNAM     BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ET
HETNAM   2 BI2 HYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI2    C27 H26 N4 O2

RESIDUE   BI3     49
CONECT      NBC    3 CBB HBC1 HBC2
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBC1    1 NBC
CONECT     HBC2    1 NBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI3             49
HETSYN     BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINAS
HETSYN   2 BI3 E-1
HETNAM     BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1
HETNAM   2 BI3 H-PYRROLE-2,5-DIONE
FORMUL      BI3    C23 H20 N4 O2

RESIDUE   BI4     59
CONECT      O32    1 C18
CONECT      C18    3 O32  C17  N19
CONECT      C17    3 C18  C16  C21
CONECT      C16    3 C17  C15  C8
CONECT      C15    3 C16  C14  C10
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C10    3 C15  C11  N9
CONECT      C11    3 C12  C10  H11
CONECT      N9     3 C10  C8   HN9
CONECT      C8     3 C16  N9   H8
CONECT      N19    3 C18  C20  H19
CONECT      C20    3 N19  O33  C21
CONECT      O33    1 C20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C7   C23
CONECT      C7     3 C22  N6   H7
CONECT      C23    3 C22  C5   C1
CONECT      C5     3 C23  C4   N6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C23  C2   H1
CONECT      N6     3 C7   C5   C24
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27  N30  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C26  C29  C31
CONECT      C31    4 N30 H311 H312 H313
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H19    1 N19
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    BI4             59
HETNAM     BI4 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHY
HETNAM   2 BI4 L]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE
FORMUL      BI4    C27 H26 N4 O2

RESIDUE   BI5     39
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C1   N2   H61  H62
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   C8   O2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O1     2 C11  C14
CONECT      C14    3 O1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O2     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BI5             39
HETNAM     BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
FORMUL      BI5    C19 H16 N2 O2

RESIDUE   BI6     70
CONECT      C49    4 C9   C8  H491 H492
CONECT      C9     4 C49  C10 H91C H92C
CONECT      C10    4 C9   N3   C11  H10
CONECT      N3     3 C10  C6   C13
CONECT      C6     3 N3   C5   O2
CONECT      C5     4 C6   N2   C7   H5
CONECT      N2     3 C5   C4   H2
CONECT      C4     3 N2   C1   O1
CONECT      C1     4 C4   C2   N1   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N1     2 C1   C26
CONECT      O1     1 C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C49  C7   H8
CONECT      O2     1 C6
CONECT      C13    4 N3   C14  C12  H13
CONECT      C14    3 C13  O3   N4
CONECT      O3     1 C14
CONECT      N4     3 C14  C15  H4
CONECT      C15    4 N4   C17  C16  H15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C26    3 N1  H261 H262
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C16    3 C15  C23  C27
CONECT      C23    3 C16  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C28  H25
CONECT      C27    3 C16  C28  H27
CONECT      C28    3 C25  C27  H28
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C10  C12 H111 H112
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H2     1 N2
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 N4
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
END   
HET    BI6             70
HETNAM     BI6 (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLID
HETNAM   2 BI6 ENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAH
HETNAM   3 BI6 YDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE
FORMUL      BI6    C29 H34 N4 O3

RESIDUE   BI7     59
CONECT      O13    1 C6
CONECT      C6     3 O13  N12  C2
CONECT      N12    3 C6   C19  C11
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C30  C31  C32
CONECT      C30    4 N29 H301 H302 H303
CONECT      C31    4 N29 H311 H312 H313
CONECT      C32    4 N29 H321 H322 H323
CONECT      C2     4 C6   C1   C5   H2
CONECT      C1     4 C2   N3   C4   H1
CONECT      N3     3 C1   C8   C7
CONECT      C8     4 N3   C15 H81C H82C
CONECT      C15    4 C8   C14 H151 H152
CONECT      C14    4 C15  C7  H141 H142
CONECT      C7     4 N3   C14  C5   H7
CONECT      C5     4 C2   C7   C11  H5
CONECT      C11    3 N12  C5   O18
CONECT      O18    1 C11
CONECT      C4     3 C1   C16  N9
CONECT      C16    3 C4   C17  H16
CONECT      N9     2 C4   O10
CONECT      O10    2 N9   C17
CONECT      C17    3 C16  O10  C20
CONECT      C20    3 C17  C22  S1
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C25  H24
CONECT      S1     2 C20  C25
CONECT      C25    3 C24  S1   CL1
CONECT      CL1    1 C25
CONECT      H2     1 C2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H24    1 C24
END   
HET    BI7             59
HETNAM     BI7 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chlora
HETNAM   2 BI7 nylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanyliden
HETNAM   3 BI7 e)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-
HETNAM   4 BI7 a]pyrrolizin-2-yl]propyl-trimethyl-azanium
FORMUL      BI7    C22 H28 Cl1 N4 O3 S1 1+

RESIDUE   BI8     52
CONECT      CB0    4 NAO HB01 HB02 HB03
CONECT      NBC    3 CBB HBC1 HBC2
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CB0  CAN  CAL
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HB01    1 CB0
CONECT     HB02    1 CB0
CONECT     HB03    1 CB0
CONECT     HBC1    1 NBC
CONECT     HBC2    1 NBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAL    1 CAL
END   
HET    BI8             52
HETNAM     BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDO
HETNAM   2 BI8 L-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI8    C24 H22 N4 O2

RESIDUE   BI9     58
CONECT      CBC    4 CBE  NBB HBC1 HBC2
CONECT      CBE    4 CBC  OBG HBE1 HBE2
CONECT      OBG    2 CBE  CBF
CONECT      CBF    4 OBG  CBD HBF1 HBF2
CONECT      CBD    4 CBF  NBB HBD1 HBD2
CONECT      NBB    3 CBC  CBD  CBA
CONECT      CBA    3 NBB  CAY  CAX
CONECT      CAY    3 CBA  CAS  HAY
CONECT      CAS    3 CAY  OAT  CAL
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      CAX    3 CBA  CAR  HAX
CONECT      CAR    3 CAX  CAL  HAR
CONECT      CAL    3 CAS  CAR  NAH
CONECT      NAH    3 CAL  C2   HAH
CONECT      C2     3 NAH  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   CL5  C4
CONECT      CL5    1 C5
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   CAJ  HAE
CONECT      CAJ    3 NAE  CAQ  CAP
CONECT      CAQ    3 CAJ  CAW  HAQ
CONECT      CAW    3 CAQ  CAZ  HAW
CONECT      CAZ    3 CAW  CAV  HAZ
CONECT      CAV    3 CAZ  CAP  HAV
CONECT      CAP    3 CAJ  CAV  CAO
CONECT      CAO    3 CAP  OAI  NAN
CONECT      OAI    1 CAO
CONECT      NAN    3 CAO  CAM  HAN
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAR    1 CAR
CONECT      HAH    1 NAH
CONECT      H6     1 C6
CONECT      HAE    1 NAE
CONECT      HAQ    1 CAQ
CONECT      HAW    1 CAW
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAN    1 NAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    BI9             58
HETNAM     BI9 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO
HETNAM   2 BI9 ]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
FORMUL      BI9    C23 H25 Cl1 N6 O3

RESIDUE   BIA     51
CONECT      N2     3 C21  C25  C31
CONECT      C3     3 C7   C11  H3
CONECT      C4     3 C10  C31  H4
CONECT      O5     2 C32  H5
CONECT      C6     3 O8   C11  C22
CONECT      C7     3 C3   O9   C32
CONECT      O8     1 C6
CONECT      O9     2 C7   H9
CONECT      C10    3 C4   C37  H10
CONECT      C11    3 C3   C6   C19
CONECT      C12    4 N23  C25 H121 H122
CONECT      N14    3 O17  O18  C28
CONECT      C16    4 C21  N23 H161 H162
CONECT      O17    1 N14
CONECT      O18    1 N14
CONECT      C19    3 C11  C28  H19
CONECT      C21    4 N2   C16 H211 H212
CONECT      C22    4 C6   C27 H221 H222
CONECT      N23    3 C12  C16  C27
CONECT      C24    3 C26  C33  C37
CONECT      C25    4 N2   C12 H251 H252
CONECT      C26    3 C24  C31  H26
CONECT      C27    4 C22  N23 H271 H272
CONECT      C28    3 N14  C19  C32
CONECT      C31    3 N2   C4   C26
CONECT      C32    3 O5   C7   C28
CONECT      C33    4 C24  F37  F38  F39
CONECT      F37    1 C33
CONECT      F38    1 C33
CONECT      F39    1 C33
CONECT      C37    3 C10  C24  H37
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O5
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H37    1 C37
END   
HET    BIA             51
HETSYN     BIA BIA 3-335
HETNAM     BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHY
HETNAM   2 BIA L) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
FORMUL      BIA    C20 H20 F3 N3 O5

RESIDUE   BIB     15
CONECT      O7     1 C5
CONECT      C5     3 O7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C2   C4   H3
CONECT      C2     4 C3   H21  H22  H23
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4  HN11 HN12
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    BIB             15
HETNAM     BIB BETA-AMINO ISOBUTYRATE
FORMUL      BIB    C4 H8 N1 O2 1-

RESIDUE   BIC     39
CONECT      C1     4 C2   N2   C8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      C4     4 C5   N1   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   N3   C9
CONECT      C7     3 C6   N2   O1
CONECT      N1     3 C3   C4   N2
CONECT      N2     3 C1   C7   N1
CONECT      O1     1 C7
CONECT      C8     3 C1   O2   H8
CONECT      O2     1 C8
CONECT      N3     3 C6  HN31 HN32
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H8     1 C8
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    BIC             39
HETNAM     BIC 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZAN
HETNAM   2 BIC ONAN-2-ONE
FORMUL      BIC    C15 H19 N3 O2

RESIDUE   BID    118
CONECT      O5     1 C18
CONECT      C18    3 O5   C16  N2
CONECT      C16    4 C18  C17  C15  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C15    4 C16  O4   C14  H15
CONECT      O4     2 C15  HO4
CONECT      C14    4 C15  N1  H141 H142
CONECT      N1     3 C14  C13  HN1
CONECT      C13    3 N1   O3   C12
CONECT      O3     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9   O2   H11
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      O2     2 C11  C6
CONECT      C6     4 C7   O2   C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O1   C3
CONECT      O1     1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     4 C2  H11A  H12  H13
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  O6   H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O6   C28  O7
CONECT      O6     2 C22  C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  O7   C32  H31
CONECT      O7     2 C27  C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C37  C40  O8   H39
CONECT      C40    4 C39 H401 H402 H403
CONECT      O8     2 C39  HO8
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN1    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HO8    1 O8
END   
HET    BID            118
HETSYN     BID (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-H
HETSYN   2 BID YDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASP
HETSYN   3 BID IRO[5.5]U NDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-
HETSYN   4 BID METHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-
HETSYN   5 BID 2-YL}ACETYL)AMINO]BU TANAMIDE
HETNAM     BID BISTRAMIDE A
FORMUL      BID    C40 H68 N2 O8

RESIDUE   BIE     28
CONECT      O5     1 C7
CONECT      C7     3 O5   C4   C8
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   N1   C2
CONECT      N1     3 C3   O4   O3
CONECT      O4     1 N1
CONECT      O3     1 N1
CONECT      C2     3 C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H1
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    BIE             28
HETSYN     BIE BIA 3-335
HETNAM     BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
FORMUL      BIE    C13 H9 N1 O5

RESIDUE   BIF     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  C12
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CZ   C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    BIF             33
HETSYN     BIF BIPHENYLALANINE
HETNAM     BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID
FORMUL      BIF    C15 H15 N1 O2

RESIDUE   BIG     48
CONECT      C2     3 N3   N1   H2
CONECT      C5     3 C4   N7   C6
CONECT      C4     3 C5   N3   C9
CONECT      C8     3 N7   C9   H8
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C4'    4 C3'  C5'  C1'  H4'
CONECT      C5'    4 C4'  S5'  H5' H5'A
CONECT      S5'    2 C5'  C20
CONECT      C20    4 S5'  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C1'    4 C4'  N1'  H1' H1'A
CONECT      N1'    3 C1'  C2'  C10
CONECT      C2'    4 C3'  N1'  H2' H2'A
CONECT      C10    4 N1'  C9   H10 H10A
CONECT      N7     3 C5   C8   HN7
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   C10
CONECT      N1     2 C2   C6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    BIG             48
HETSYN     BIG butylthio-DADMe-Immucillin A
HETNAM     BIG (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 BIG hyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
FORMUL      BIG    C16 H25 N5 O1 S1

RESIDUE   BIH     26
CONECT      O31    1 S3
CONECT      S3     4 O31  O32  O3   C2
CONECT      O32    1 S3
CONECT      O3     2 S3   HO3
CONECT      C2     3 S3   C1   C4
CONECT      C1     3 C2   C    H1
CONECT      C      3 C1   C8A  H
CONECT      C8A    3 C    C5   C4A
CONECT      C5     3 C8A  C7   H5
CONECT      C4A    3 C8A  C4   C9
CONECT      C4     3 C2   C4A  H4
CONECT      C9     3 C4A  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C5   C8   S6
CONECT      S6     4 C7   O6   O61  O1
CONECT      O6     2 S6   HO6
CONECT      O61    1 S6
CONECT      O1     1 S6
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO6    1 O6
END   
HET    BIH             26
HETSYN     BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHO
HETSYN   2 BIH NIC ACID
HETNAM     BIH NAPHTHALENE-2,6-DISULFONIC ACID
FORMUL      BIH    C10 H8 O6 S2

RESIDUE   BII     69
CONECT      CAI    4 CAN HAI1 HAI2 HAI3
CONECT      CAN    4 CAI  CAW  NAO  HAN
CONECT      CAW    4 CAN HAW1 HAW2 HAW3
CONECT      NAO    3 CAN  SAP  HAO
CONECT      SAP    4 NAO  OAX  OAJ  CAQ
CONECT      OAX    1 SAP
CONECT      OAJ    1 SAP
CONECT      CAQ    3 SAP  CAY  CAK
CONECT      CAY    3 CAQ  CBC  HAY
CONECT      CBC    3 CAY  CAZ  HBC
CONECT      CAZ    3 CBC  CAR  HAZ
CONECT      CAR    3 CAZ  CAK  HAR
CONECT      CAK    3 CAQ  CAR  NAE
CONECT      NAE    3 CAK  C4   HAE
CONECT      C4     3 NAE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   NAH
CONECT      NAH    2 C2   CAM
CONECT      CAM    3 NAH  CAT  CAS
CONECT      CAT    3 CAM  CBB  OAU
CONECT      CBB    3 CAT  CBD  HBB
CONECT      OAU    2 CAT  CAV
CONECT      CAV    4 OAU HAV1 HAV2 HAV3
CONECT      CAS    3 CAM  CBA  HAS
CONECT      CBA    3 CAS  CBD  HBA
CONECT      CBD    4 CBB  CBA  NBE  HBD
CONECT      NBE    3 CBD  CBG  CBF
CONECT      CBG    4 NBE  CBI HBG1 HBG2
CONECT      CBF    4 NBE  CBH HBF1 HBF2
CONECT      CBH    4 CBF  CBI HBH1 HBH2
CONECT      CBI    4 CBG  CBH  NBJ  HBI
CONECT      NBJ    3 CBI  CBK  HBJ
CONECT      CBK    4 NBJ HBK1 HBK2 HBK3
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAN    1 CAN
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAO    1 NAO
CONECT      HAY    1 CAY
CONECT      HBC    1 CBC
CONECT      HAZ    1 CAZ
CONECT      HAR    1 CAR
CONECT      HAE    1 NAE
CONECT      H6     1 C6
CONECT      HAS    1 CAS
CONECT      HBB    1 CBB
CONECT      HBD    1 CBD
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT      HBA    1 CBA
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      HBI    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT      HBJ    1 NBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBK3    1 CBK
END   
HET    BII             69
HETNAM     BII 2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMI
HETNAM   2 BII NO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)P
HETNAM   3 BII YRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMID
HETNAM   4 BII E
FORMUL      BII    C25 H32 Cl1 N7 O3 S1

RESIDUE   BIJ     63
CONECT      CBD    4 CBF  NBC HBD1 HBD2
CONECT      CBF    4 CBD  NBH HBF1 HBF2
CONECT      NBH    3 CBF  CBI  CBG
CONECT      CBI    4 NBH HBI1 HBI2 HBI3
CONECT      CBG    4 NBH  CBE HBG1 HBG2
CONECT      CBE    4 CBG  NBC HBE1 HBE2
CONECT      NBC    3 CBD  CBE  CBA
CONECT      CBA    3 NBC  CAW  CAV
CONECT      CAW    3 CBA  CAQ  HAW
CONECT      CAQ    3 CAW  OAR  CAL
CONECT      OAR    2 CAQ  CAS
CONECT      CAS    4 OAR HAS1 HAS2 HAS3
CONECT      CAV    3 CBA  CAP  HAV
CONECT      CAP    3 CAV  CAL  HAP
CONECT      CAL    3 CAQ  CAP  NAH
CONECT      NAH    2 CAL  C2
CONECT      C2     3 NAH  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     4 C6   CL5  C4   H5
CONECT      CL5    1 C5
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   CAJ  HAE
CONECT      CAJ    3 NAE  CAN  CAO
CONECT      CAN    3 CAJ  CAM  CAY
CONECT      CAM    3 CAN  OAI  NAU
CONECT      OAI    1 CAM
CONECT      NAU    3 CAM  CAT  CAX
CONECT      CAT    4 NAU HAT1 HAT2 HAT3
CONECT      CAX    4 NAU  CAY  HX2  HAX
CONECT      CAY    3 CAN  CAX  CBB
CONECT      CBB    3 CAY  CAZ  HBB
CONECT      CAZ    3 CBB  CAO  HAZ
CONECT      CAO    3 CAJ  CAZ  HAO
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBI3    1 CBI
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAP    1 CAP
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HX2    1 CAX
CONECT      HAE    1 NAE
CONECT      HAO    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAX    1 CAX
CONECT      HBB    1 CBB
CONECT      HAZ    1 CAZ
END   
HET    BIJ             63
HETNAM     BIJ 7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN
HETNAM   2 BIJ -1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-
HETNAM   3 BIJ METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE
FORMUL      BIJ    C25 H28 Cl1 N7 O2

RESIDUE   BIK     23
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C4A  C1
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C6   C4A  H5
CONECT      C4     3 C4A  C3   H4
CONECT      C1     3 C8A  C2   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C4   C2   C31
CONECT      C31    3 C3   O32  O31
CONECT      O32    2 C31  H32
CONECT      O31    1 C31
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H32    1 O32
END   
HET    BIK             23
HETSYN     BIK 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
HETNAM     BIK 3,7-DIHYDROXY-2-NAPHTHOIC ACID
FORMUL      BIK    C11 H8 O4

RESIDUE   BIL     25
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   HA   HAA
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   HN   HNA
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  H3D2 H2D2 H1D2
CONECT      CD1    4 CG   CE1 H1D1 H2D1
CONECT      CE1    4 CD1 H3E1 H2E1 H1E1
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HN     1 N
CONECT      HG     1 CG
CONECT     H3D2    1 CD2
CONECT     H2D2    1 CD2
CONECT     H1D2    1 CD2
CONECT     H1D1    1 CD1
CONECT     H2D1    1 CD1
CONECT     H3E1    1 CE1
CONECT     H2E1    1 CE1
CONECT     H1E1    1 CE1
CONECT      OXT    2 C    HXT
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    BIL             25
HETSYN     BIL (R,S)-beta-3-homoisoleucine
HETNAM     BIL (3R,4S)-3-amino-4-methylhexanoic acid
FORMUL      BIL    C7 H15 N1 O2

RESIDUE   BIM     74
CONECT      C1     3 C3   O25  N2
CONECT      C3     3 C1   C5   C11
CONECT      C4     3 C5   O24  N2
CONECT      C5     3 C3   C4   C6
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C16  C9
CONECT      C8     3 C6   N10  H8
CONECT      N10    3 C8   C35  C9
CONECT      C11    3 C3   C12  C13
CONECT      C12    3 C11  N14  H12
CONECT      C15    3 C13  C22  N14
CONECT      C16    3 C7   C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C19  C9   H18
CONECT      C19    3 C17  C18  H19
CONECT      C21    3 C23  C20  H21
CONECT      C23    3 C21  C22  H23
CONECT      O25    1 C1
CONECT      C27    4 C26  C28 H271 H272
CONECT      C30    3 C32  C29  H30
CONECT      C32    3 C30  C34  H32
CONECT      C33    3 C34  N31  N39
CONECT      C34    3 C32  C33  C37
CONECT      C35    4 N10  C36 H351 H352
CONECT      C36    4 C35  C38 H361 H362
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    4 C36  C37 H381 H382
CONECT      C40    4 N39 H401 H402 H403
CONECT      C13    3 C11  C15  C20
CONECT      C20    3 C21  C13  H20
CONECT      C22    3 C15  C23  H22
CONECT      N14    3 C12  C15  C26
CONECT      C26    4 C27  N14 H261 H262
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C30  C28  N31
CONECT      N31    2 C33  C29
CONECT      N39    3 C33  C40  C41
CONECT      C41    4 N39 H411 H412 H413
CONECT      O24    1 C4
CONECT      N2     3 C1   C4   HN2
CONECT      C9     3 C7   N10  C18
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      HN2    1 N2
END   
HET    BIM             74
HETNAM     BIM BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE
FORMUL      BIM    C34 H33 N5 O2

RESIDUE   BIN     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C11  C18
CONECT      C9     3 C12  C14  N10
CONECT      C11    3 C8   C15  N10
CONECT      C12    3 C7   C9   C13
CONECT      C13    3 C12  O3A  O3B
CONECT      C14    3 C9   O4A  O4B
CONECT      C15    4 C11 H151 H152 H153
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 C16  N10 H171 H172
CONECT      C18    3 C8   O8A  O8
CONECT      C19    4 C20  C21  O8   H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      N10    3 C9   C11  C17
CONECT      O3A    1 C13
CONECT      O3B    2 C13 HOB3
CONECT      O4A    1 C14
CONECT      O4B    2 C14 HOB4
CONECT      O8A    1 C18
CONECT      O8     2 C18  C19
CONECT      CL2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HOB3    1 O3B
CONECT     HOB4    1 O4B
END   
HET    BIN             49
HETNAM     BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYC
HETNAM   2 BIN ARBONYL-6-METHYL-PYRIDINIUM
FORMUL      BIN    C20 H21 Cl1 N1 O6 1+

RESIDUE   BIO     28
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     2 C8A  C7
CONECT      C7     3 N8   C6   H7
CONECT      C6     3 C7   N5   C9
CONECT      N5     2 C4A  C6
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BIO             28
HETNAM     BIO BIOPTERIN
FORMUL      BIO    C9 H11 N5 O3

RESIDUE   BIP     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   C    H2
CONECT      C3     4 C2   I    H31  H32
CONECT      I      1 C3
CONECT      C      4 C2   C1'  H1   H2A
CONECT      C1'    3 C    C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    BIP             24
HETNAM     BIP 2-BENZYL-3-IODOPROPANOIC ACID
FORMUL      BIP    C10 H11 I1 O2

RESIDUE   BIQ     84
CONECT      C1     3 C2   C48  H1
CONECT      C2     3 C1   C3   C45
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   N6   O44
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   C41  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  O15
CONECT      N14    3 C13 H141 H142
CONECT      O15    1 C13
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20  C26  H19
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C19  C27 H261 H262
CONECT      C27    3 C26  C28  C43
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  C42
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  N38
CONECT      N38    3 C37  O39  O40
CONECT      O39    1 N38
CONECT      O40    1 N38
CONECT      C41    4 C7   C34 H411 H412
CONECT      C42    3 C30  C43  H42
CONECT      C43    3 C27  C42  H43
CONECT      O44    1 C5
CONECT      C45    3 C2   C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C1   C47  H48
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
END   
HET    BIQ             84
HETNAM     BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-
HETNAM   2 BIQ [(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2
HETNAM   3 BIQ .2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARB
HETNAM   4 BIQ AMATE
FORMUL      BIQ    C33 H36 N6 O9

RESIDUE   BIR     56
CONECT      C3     4 C2   H31  H32  H33
CONECT      C2     4 C3   N1   P4   H2
CONECT      N1     3 C2  HN11 HN12
CONECT      P4     4 C2   O6   O5   C7
CONECT      O6     1 P4
CONECT      O5     2 P4   HO5
CONECT      C7     4 P4   C8   H71  H72
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    3 C8   O23  N24
CONECT      O23    1 C10
CONECT      N24    3 C10  C25  H24
CONECT      C25    4 N24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  O29
CONECT      O28    2 C27  H28
CONECT      O29    1 C27
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
xxCONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H28    1 O28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BIR             56
HETNAM     BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHEN
HETNAM   2 BIR YL-4-YLMETHYL)PROPANOYL]ALANINE
FORMUL      BIR    C21 H27 N2 O5 P1

RESIDUE   BIS     61
CONECT      PB     4 O2B  O3B  O3A  C11
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 PB   F11  F12  C12
CONECT      F11    1 C11
CONECT      F12    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  F51  F52  PN
CONECT      F51    1 C15
CONECT      F52    1 C15
CONECT      PN     4 C15  ON1  ON2  ON3
CONECT      ON1    2 PN   HO1
CONECT      ON2    2 PN   HO2
CONECT      ON3    1 PN
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT      HO1    1 ON1
xxCONECT      HO2    1 ON2
END   
HET    BIS             61
HETNAM     BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLA
HETNAM   2 BIS TE ESTER
FORMUL      BIS    C15 H22 F4 N5 O12 P3

RESIDUE   BIT     38
CONECT      O2     1 C4
CONECT      C4     3 O2   C5   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C18  C8
CONECT      C18    4 C7  H181 H182 H183
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C3     4 C4   C11  O1   C2
CONECT      C11    3 C3   N2   N1
CONECT      N2     2 C10  C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C11  C1   C12
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    BIT             38
HETSYN     BIT (S)-BLEBBISTATIN; (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,
HETSYN   2 BIT 3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE
HETNAM     BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]
HETNAM   2 BIT -7-METHYLQUINOLIN-4-ONE
FORMUL      BIT    C18 H16 N2 O2

RESIDUE   BIU     22
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CD1    4 CG1  BR   HD1 HD1A
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      BR     1 CD1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    BIU             22
HETNAM     BIU 5-bromo-L-isoleucine
FORMUL      BIU    C6 H12 Br1 N1 O2

RESIDUE   BIV     90
CONECT      O2     2 C3   HO2
CONECT      O3     2 C25  HO3
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      C21    4 C20  C28 H211 H212
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O4   C32  C33
CONECT      O4     2 C30  HO4
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C30 H331 H332 H333
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HO4    1 O4
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    BIV             90
HETSYN     BIV GEMINI
HETNAM     BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL
HETNAM   2 BIV , 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
FORMUL      BIV    C32 H54 O4

RESIDUE   BIW     65
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C24
CONECT      C8     3 N7   C9   C16
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    3 C8   C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O19  H18
CONECT      O19    2 C18  C20
CONECT      C20    3 C16  O19  H20
CONECT      C21    3 C1   O22  O23
CONECT      O22    2 C21 HO22
CONECT      O23    1 C21
CONECT      C24    4 N7   C25  H24 H24A
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  C32
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  C33  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 N27  C31  H32 H32A
CONECT      C33    3 C30  O34  O35
CONECT      O34    2 C33 HO34
CONECT      O35    1 C33
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HO34    1 O34
END   
HET    BIW             65
HETNAM     BIW 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl
HETNAM   2 BIW -2-furan-3-yl-1H-indole-6-carboxylic acid
FORMUL      BIW    C27 H30 N2 O6

RESIDUE   BIX     38
CONECT      C2     4 C3   C4   N    H2
CONECT      C5     4 C4   P6   H5   H5A
CONECT      C3     3 C2   O1   O3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C1     4 CA   P6   H1   H1A
CONECT      O1     2 C3   H16
CONECT      OE2    2 CD   H15
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 C1   CB   C    HA
CONECT      C      3 CA   OC   O
CONECT      OC     2 C    H17
CONECT      O      1 C
CONECT      P6     4 C5   C1   O61  O6
CONECT      O61    2 P6   H18
CONECT      O6     1 P6
CONECT      N      3 C2   HN   HNA
CONECT      O3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H15    1 OE2
CONECT      H16    1 O1
CONECT      H17    1 OC
xxCONECT      H18    1 O61
END   
HET    BIX             38
HETNAM     BIX (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)pho
HETNAM   2 BIX sphoryl]methyl}pentanedioic acid
FORMUL      BIX    C10 H18 N1 O8 P1

RESIDUE   BIY     25
CONECT      O14    1 C12
CONECT      C12    3 O14  C3   OXT
CONECT      C3     3 C12  C2   S4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C2   C6   H1
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C11  C10  C6
CONECT      C11    4 C5  H111 H112 H113
CONECT      C10    4 C5  H101 H102 H103
CONECT      C6     4 N1   C5   C7   H6
CONECT      C7     3 C6   O9   O8
CONECT      O9     1 C7
CONECT      O8     2 C7   H8
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 O8
END   
HET    BIY             25
HETNAM     BIY (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicar
HETNAM   2 BIY boxylic acid
FORMUL      BIY    C8 H11 N1 O4 S1

RESIDUE   BIZ     94
CONECT      C      3 O    N1   N1'
CONECT      O      1 C
CONECT      N1     3 C    C2   HN1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  C17
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16  C18  H15
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 N13  C16  C19
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  O21  C22
CONECT      O21    2 C20  HO2
CONECT      C22    3 C20  C23  N27
CONECT      C23    3 C16  C22  C24
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C24  N27  H25
CONECT      C26    4 C24 H261 H262 H263
CONECT      N27    3 C22  C25  HN7
CONECT      N1'    3 C    C2' HN1'
CONECT      C2'    3 N1'  C3'  C7'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  CA'
CONECT      C5'    3 C4'  C6'  N8'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C2'  C6'  H7'
CONECT      N8'    3 C5'  C9' HN8'
CONECT      C9'    3 N8'  CA'  CB'
CONECT      CA'    3 C4'  C9' H10'
CONECT      CB'    3 C9'  OC'  ND'
CONECT      OC'    1 CB'
CONECT      ND'    3 CB'  CE'  CH'
CONECT      CE'    4 ND'  CF' H4'1 H4'2
CONECT      CF'    4 CE'  CG'  CI' H15'
CONECT      CG'    3 CF'  CH'  CN'
CONECT      CH'    3 ND'  CG'  CJ'
CONECT      CI'    4 CF' H8'1 H8'2 H8'3
CONECT      CJ'    3 CH'  CK' H19'
CONECT      CK'    3 CJ'  OL'  CM'
CONECT      OL'    2 CK' HO2'
CONECT      CM'    3 CK'  CN'  NR'
CONECT      CN'    3 CG'  CM'  CO'
CONECT      CO'    3 CN'  CP'  CQ'
CONECT      CP'    3 CO'  NR' H25'
CONECT      CQ'    4 CO' H6'1 H6'2 H6'3
CONECT      NR'    3 CM'  CP' HN7'
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO2    1 O21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HN7    1 N27
CONECT     HN1'    1 N1'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN8'    1 N8'
CONECT     H10'    1 CA'
CONECT     H4'1    1 CE'
CONECT     H4'2    1 CE'
CONECT     H15'    1 CF'
CONECT     H8'1    1 CI'
CONECT     H8'2    1 CI'
CONECT     H8'3    1 CI'
CONECT     H19'    1 CJ'
CONECT     HO2'    1 OL'
CONECT     H25'    1 CP'
CONECT     H6'1    1 CQ'
CONECT     H6'2    1 CQ'
CONECT     H6'3    1 CQ'
CONECT     HN7'    1 NR'
END   
HET    BIZ             94
HETNAM     BIZ BIZELESIN
FORMUL      BIZ    C43 H38 N8 O5

RESIDUE   BJ1     42
CONECT      OAA    2 CAJ HOAA
CONECT      OAB    2 CAK HOAB
CONECT      OAC    2 CAO HOAC
CONECT      OAD    2 CAP HOAD
CONECT      OAE    2 CAQ HOAE
CONECT      OAF    2 CAR HOAF
CONECT      OAG    1 SAV
CONECT      OAH    1 SAV
CONECT      OAI    1 SAV
CONECT      CAJ    4 OAA  CAO  HAJ HAJA
CONECT      CAK    4 OAB  CAS  HAK HAKA
CONECT      CAL    4 CAP  SAU  HAL HALA
CONECT      CAM    4 CAQ  SAU  HAM HAMA
CONECT      OAN    2 CAT  SAV
CONECT      CAO    4 OAC  CAJ  CAT  HAO
CONECT      CAP    4 OAD  CAL  CAR  HAP
CONECT      CAQ    4 OAE  CAM  CAT  HAQ
CONECT      CAR    4 OAF  CAP  CAS  HAR
CONECT      CAS    4 CAK  CAR  SAU  HAS
CONECT      CAT    4 OAN  CAO  CAQ  HAT
CONECT      SAU    3 CAL  CAM  CAS
CONECT      SAV    4 OAG  OAH  OAI  OAN
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    BJ1             42
HETNAM     BJ1 (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-d
HETNAM   2 BJ1 ihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2
HETNAM   3 BJ1 -hydroxypropyl sulfate
FORMUL      BJ1    C10 H20 O10 S2

RESIDUE   BJ2     58
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  C21  N03 H021
CONECT      C04    4 C05  C08  N03 H041
CONECT      C05    3 C04  O06  O07
CONECT      C08    4 C04  C09  N12 H081
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  N12 H112 H111
CONECT      C13    3 C15  N12  O14
CONECT      C15    4 C13  C17  N16 H151
CONECT      C17    4 C15  C18 H172 H171
CONECT      C18    3 C17  O19  O20
CONECT      C21    3 C02  N23  O22
CONECT      C24    4 C25  N23 H242 H241
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28  N23 H271
CONECT      C28    3 C27  O29  O30
CONECT      N03    3 C02  C04 H031
CONECT      N12    3 C08  C11  C13
CONECT      N16    3 C15 H162 H161
CONECT      N23    3 C21  C24  C27
CONECT      O06    2 C05  H3
CONECT      O07    1 C05
CONECT      O14    1 C13
CONECT      O19    2 C18  H4
CONECT      O20    1 C18
CONECT      O22    1 C21
CONECT      O29    2 C28  H5
CONECT      O30    1 C28
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H031    1 N03
CONECT     H162    1 N16
CONECT     H161    1 N16
CONECT      H3     1 O06
CONECT      H4     1 O19
CONECT      H5     1 O29
END   
HET    BJ2             58
HETNAM     BJ2 (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-
HETNAM   2 BJ2 azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2
HETNAM   3 BJ2 -yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]p
HETNAM   4 BJ2 yrrolidine-2-carboxylic acid
FORMUL      BJ2    C18 H28 N4 O8

RESIDUE   BJ3    168
CONECT      N      3 CA   CAU  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      CB     4 CA   CG   H3   H4
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H5
CONECT      CD2    3 CG   CE2  H6
CONECT      CE1    3 CD1  CZ   H7
CONECT      CE2    3 CD2  CZ   H8
CONECT      CZ     3 CE1  CE2  H9
CONECT      CAB    4 CAC  NAA  PAD  H10
CONECT      CAC    4 CAB  CCG  H11  H12
CONECT      CAK    4 CAL  CCM  H13  H14
CONECT      CAL    4 CAK  CAM  NAN  H15
CONECT      CAM    3 CAL  NAS  OAO
CONECT      CAP    4 CAQ  CAZ  H16  H17
CONECT      CAQ    4 CAP  CAR  NAS  H18
CONECT      CAR    3 CAQ  NAA  OAT
CONECT      CAU    3 N    OAV  C7
CONECT      CAZ    4 CAP  CBA  CBD  H20
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBH  NBC
CONECT      CBD    4 CAZ  NBC  H21  H22
CONECT      CBE    3 CBA  CBF  H23
CONECT      CBF    3 CBE  CBG  H24
CONECT      CBG    3 CBF  CBH  H25
CONECT      CBH    3 CBB  CBG  H26
CONECT      CCG    4 CAC  CCH  H27  H28
CONECT      CCH    4 CCG  NCI  H29  H30
CONECT      CCJ    3 NCI  NCK  NCL
CONECT      CCM    4 CAK  CCN  CCR  H31
CONECT      CCN    4 CCM  CCO  H32  H33
CONECT      CCO    4 CCN  CCP  H34  H35
CONECT      CCP    4 CCO  CCQ  H36  H37
CONECT      CCQ    4 CCP  CCR  H38  H39
CONECT      CCR    4 CCM  CCQ  H40  H41
CONECT      CCT    3 CCU  CCY  OCS
CONECT      CCU    3 CCT  CCV  H42
CONECT      CCV    3 CCU  CCW  H43
CONECT      CCW    3 CCV  CCX  H44
CONECT      CCX    3 CCW  CCY  H45
CONECT      CCY    3 CCT  CCX  H46
CONECT      NAA    3 CAB  CAR  H47
CONECT      NAN    3 C    CAL  H48
CONECT      NAS    3 CAM  CAQ  H49
CONECT      NBC    3 CBB  CBD  H50
CONECT      NCI    3 CCH  CCJ  H51
CONECT      NCK    3 CCJ  H52  H53
CONECT      NCL    2 CCJ  H54
CONECT      OAE    2 PAD  C1
CONECT      OAO    1 CAM
CONECT      OAT    1 CAR
CONECT      OAV    1 CAU
CONECT      OCS    2 CCT  PAD
CONECT      PAD    4 CAB  OAE  OCS  O1
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CD1
CONECT      H6     1 CD2
CONECT      H7     1 CE1
CONECT      H8     1 CE2
CONECT      H9     1 CZ
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H20    1 CAZ
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBG
CONECT      H26    1 CBH
CONECT      H27    1 CCG
CONECT      H28    1 CCG
CONECT      H29    1 CCH
CONECT      H30    1 CCH
CONECT      H31    1 CCM
CONECT      H32    1 CCN
CONECT      H33    1 CCN
CONECT      H34    1 CCO
CONECT      H35    1 CCO
CONECT      H36    1 CCP
CONECT      H37    1 CCP
CONECT      H38    1 CCQ
CONECT      H39    1 CCQ
CONECT      H40    1 CCR
CONECT      H41    1 CCR
CONECT      H42    1 CCU
CONECT      H43    1 CCV
CONECT      H44    1 CCW
CONECT      H45    1 CCX
CONECT      H46    1 CCY
CONECT      H47    1 NAA
CONECT      H48    1 NAN
CONECT      H49    1 NAS
CONECT      H50    1 NBC
CONECT      H51    1 NCI
CONECT      H52    1 NCK
CONECT      H53    1 NCK
CONECT      H54    1 NCL
CONECT      C1     3 OAE  C2   C6
CONECT      C2     3 C1   C3   H19
CONECT      C3     3 C2   C4   H55
CONECT      C4     3 C3   C5   H56
CONECT      C5     3 C4   C6   H57
CONECT      C6     3 C1   C5   H58
CONECT      O1     1 PAD
CONECT      C7     4 CAU  C8   H59  H60
CONECT      C8     4 C7   C9   H61  H62
CONECT      C9     4 C8   C10  H63  H64
CONECT      C10    4 C9   C11  H65  H66
CONECT      C11    4 C10  N1   H67  H68
CONECT      N1     3 C11  C13  H69
CONECT      C13    3 N1   C14  O2
CONECT      C14    4 C13  C15  H70  H71
CONECT      C15    4 C14  C16  H72  H73
CONECT      C16    4 C15  C17  H74  H75
CONECT      C17    4 C16  C18  H76  H77
CONECT      C18    4 C17  C12  S1   H78
CONECT      O2     1 C13
CONECT      C12    4 C18  C19  N2   H79
CONECT      C19    4 C12  C20  N3   H80
CONECT      C20    4 C19  S1   H81  H82
CONECT      S1     2 C18  C20
CONECT      N3     3 C19  C22  H83
CONECT      C22    3 N3   N2   O3
CONECT      N2     3 C12  C22  H84
CONECT      O3     1 C22
CONECT      H19    1 C2
CONECT      H55    1 C3
CONECT      H56    1 C4
CONECT      H57    1 C5
CONECT      H58    1 C6
CONECT      H59    1 C7
CONECT      H60    1 C7
CONECT      H61    1 C8
CONECT      H62    1 C8
CONECT      H63    1 C9
CONECT      H64    1 C9
CONECT      H65    1 C10
CONECT      H66    1 C10
CONECT      H67    1 C11
CONECT      H68    1 C11
CONECT      H69    1 N1
CONECT      H70    1 C14
CONECT      H71    1 C14
CONECT      H72    1 C15
CONECT      H73    1 C15
CONECT      H74    1 C16
CONECT      H75    1 C16
CONECT      H76    1 C17
CONECT      H77    1 C17
CONECT      H78    1 C18
CONECT      H79    1 C12
CONECT      H80    1 C19
CONECT      H81    1 C20
CONECT      H82    1 C20
CONECT      H83    1 N3
CONECT      H84    1 N2
END   
HET    BJ3            168
HETNAM     BJ3 ~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-car
HETNAM   2 BJ3 bamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{
HETNAM   3 BJ3 S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propa
HETNAM   4 BJ3 n-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]
HETNAM   5 BJ3 amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{
HETNAM   6 BJ3 R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno
HETNAM   7 BJ3 [3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
FORMUL      BJ3    C62 H84 N11 O9 P S

RESIDUE   BJ4     34
CONECT      CAA    4 OAB  HAA HAAA HAAB
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  CAD  CAH
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    3 CAC  CAG  NAI
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  NAK  CAN
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    3 CAG  NAK  OAM
CONECT      OAM    1 CAL
CONECT      CAN    3 CAJ  CAO  CAT
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  CAS
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT      CAS    3 CAQ  CAT  HAS
CONECT      CAT    3 CAN  CAS  HAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAK    1 NAK
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    BJ4             34
HETNAM     BJ4 8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-on
HETNAM   2 BJ4 e
FORMUL      BJ4    C16 H14 N2 O2

RESIDUE   BJ5     85
CONECT      O11    2 FE   N11
CONECT      O12    2 FE   C11
CONECT      O21    2 FE   N21
CONECT      O22    2 FE   C21
CONECT      O31    2 FE   N31
CONECT      O32    2 FE   C31
CONECT      N11    3 O11  C11  C39
CONECT      C11    3 O12  N11  C12
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C14    3 C13  O13  N12
CONECT      O13    1 C14
CONECT      N12    3 C14  C15  H6
CONECT      C15    4 N12  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C19    4 C18  N21  H15  H16
CONECT      N21    3 O21  C19  C21
CONECT      C21    3 O22  N21  C22
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    3 C23  O23  N22
CONECT      O23    1 C24
CONECT      N22    3 C24  C25  H22
CONECT      C25    4 N22  C26  H23  H24
CONECT      C26    4 C25  C27  H25  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      C28    4 C27  C29  H29  H30
CONECT      C29    4 C28  N31  H31  H32
CONECT      N31    3 O31  C29  C31
CONECT      C31    3 O32  N31  C32
CONECT      C32    4 C31  H34  H35  H36
CONECT      C39    4 N11  C40  H37  H38
CONECT      C40    4 C39  C41  H39  H40
CONECT      C41    4 C40  C42  H41  H42
CONECT      C42    4 C41  C43  H43  H44
CONECT      C43    4 C42  N44  H45  H46
CONECT      N44    3 C43  H47  H48
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 N12
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N22
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C39
CONECT      H38    1 C39
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C42
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 N44
CONECT      H48    1 N44
END   
HET    BJ5             85
HETNAM     BJ5 desferrioxamine B
FORMUL      BJ5    C25 H45 Fe1 N6 O8

RESIDUE   BJ6     37
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   H3
CONECT      C7     3 C10  C17  O8
CONECT      C10    3 C7   C2   N11
CONECT      C13    3 C15  C12  H4
CONECT      C15    3 C13  C17  H5
CONECT      C17    3 C7   C15  C16
CONECT      C20    3 C19  O21  O22
CONECT      C1     3 C2   C3   H6
CONECT      C12    3 C13  C14  H7
CONECT      C14    3 C12  C16  H8
CONECT      C16    3 C17  C14  H9
CONECT      C18    4 C19  C9   H10  H11
CONECT      C19    4 C20  C18  H12  H13
CONECT      C2     3 C4   C10  C1
CONECT      C3     3 C5   C1   H14
CONECT      C9     3 C18  N11  O8
CONECT      N11    2 C10  C9
CONECT      O21    1 C20
CONECT      O22    2 C20  H15
CONECT      O8     2 C7   C9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C1
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C3
CONECT      H15    1 O22
END   
HET    BJ6             37
HETNAM     BJ6 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
FORMUL      BJ6    C18 H15 N O3

RESIDUE   BJ8     17
CONECT      S1     3 FE2  FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     3 FE1  FE2  FE4
CONECT      S4     3 FE1  FE2  FE3
CONECT      S5     3 FE6  FE7  FE8
CONECT      S6     3 FE5  FE7  FE8
CONECT      S7     3 FE5  FE6  FE8
CONECT      S8     3 FE5  FE6  FE7
CONECT      S9     2 FE1  FE8
CONECT      FE1    4 S2   S3   S4   S9
CONECT      FE2    3 S1   S3   S4
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      FE5    3 S6   S7   S8
CONECT      FE6    3 S5   S7   S8
CONECT      FE7    3 S5   S6   S8
CONECT      FE8    4 S5   S6   S7   S9
END   
HET    BJ8             17
HETNAM     BJ8 Double cubane cluster
FORMUL      BJ8    Fe8 S9

RESIDUE   BJ9     59
CONECT      C10    4 C09  C11  O33 H101
CONECT      C15    3 C14  O16  O17
CONECT      C21    4 C22  C19  N31 H211
CONECT      C22    4 C21  C23  O30 H221
CONECT      C24    4 C23  O25 H241 H242
CONECT      C26    3 N28  O25  O27
CONECT      C01    3 C02  N08 H011
CONECT      C02    3 C01  C03  C34
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N08  O07
CONECT      C09    4 C10  N08  O13 H091
CONECT      C11    4 C10  C12  O32 H111
CONECT      C12    4 C11  C14  O13 H121
CONECT      C14    4 C15  C12  N18 H141
CONECT      C19    3 C21  N18  O20
CONECT      C23    4 C22  C24  O29 H231
CONECT      C34    3 C02  O35  O36
CONECT      N05    3 C03  C06 H051
CONECT      N08    3 C01  C06  C09
CONECT      N18    3 C14  C19 H181
CONECT      N28    3 C26 H281 H282
CONECT      N31    3 C21 H311  H1
CONECT      O04    1 C03
CONECT      O07    1 C06
CONECT      O13    2 C09  C12
CONECT      O16    1 C15
CONECT      O17    2 C15  H2
CONECT      O20    1 C19
CONECT      O25    2 C24  C26
CONECT      O27    1 C26
CONECT      O29    2 C23 H291
CONECT      O30    2 C22 H301
CONECT      O32    2 C11 H321
CONECT      O33    2 C10 H331
CONECT      O35    2 C34  H3
CONECT      O36    1 C34
CONECT     H101    1 C10
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H011    1 C01
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H231    1 C23
CONECT     H051    1 N05
CONECT     H181    1 N18
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H311    1 N31
CONECT      H1     1 N31
CONECT      H2     1 O17
CONECT     H291    1 O29
CONECT     H301    1 O30
CONECT     H321    1 O32
CONECT     H331    1 O33
CONECT      H3     1 O35
END   
HET    BJ9             59
HETSYN     BJ9 Polyoxin d
HETNAM     BJ9 1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamo
HETNAM   2 BJ9 yloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,
HETNAM   3 BJ9 4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyr
HETNAM   4 BJ9 imidine-5-carboxylic acid (non-preferred name)
FORMUL      BJ9    C17 H23 N5 O14

RESIDUE   BJA     75
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O28  O29  N9
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O28    1 S8
CONECT      O29    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C30  C11  H10
CONECT      C30    4 C10  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  N33  H32 H32A
CONECT      N33    3 C32  C34 HN33
CONECT      C34    3 N33  N36  N35
CONECT      N36    3 C34 HN36 HN3A
CONECT      N35    2 C34 HN35
CONECT      C11    3 C10  O27  N12
CONECT      O27    1 C11
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C17  C14  H13
CONECT      C17    3 C13  O26  N18
CONECT      O26    1 C17
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N12  C15  H16 H16A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C37  C22
CONECT      C37    3 C23  N38  N39
CONECT      N38    2 C37 HN38
CONECT      N39    3 C37 HN39 HN3B
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT     HN35    1 N35
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     HN38    1 N38
CONECT     HN39    1 N39
CONECT     HN3B    1 N39
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    BJA             75
HETNAM     BJA (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentan
HETNAM   2 BJA oyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-car
HETNAM   3 BJA boxamide
FORMUL      BJA    C26 H36 N8 O4 S1

RESIDUE   BJB     43
CONECT      C2     3 C31  N1   C3
CONECT      C7     3 C8   C6   CL1
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C5   H2
CONECT      C4     3 C5   C6   C3
CONECT      C31    4 C2   C32  H3   H4
CONECT      C32    4 C31  C35  H5   H6
CONECT      C25    3 S24  N26  H7
CONECT      C17    3 C18  C16  S24
CONECT      C19    3 C18  C20  H8
CONECT      C18    3 C17  C19  N26
CONECT      C5     3 C9   C4   N1
CONECT      C6     3 C7   C4   H9
CONECT      N1     3 C2   C5   S14
CONECT      C3     3 C2   C4   H10
CONECT      CL1    1 C7
CONECT      S14    4 N1   C15  O29  O30
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 C17  C15  H11
CONECT      C20    3 C19  C15  H12
CONECT      S24    2 C25  C17
CONECT      N26    2 C25  C18
CONECT      O29    1 S14
CONECT      O30    1 S14
CONECT      C35    4 C32  C38  H13  H14
CONECT      C38    3 C35  O41  O42
CONECT      O41    2 C38  H15
CONECT      O42    1 C38
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C31
CONECT      H4     1 C31
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C25
CONECT      H8     1 C19
CONECT      H9     1 C6
CONECT      H10    1 C3
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 O41
END   
HET    BJB             43
HETNAM     BJB 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-y
HETNAM   2 BJB l]butanoic acid
FORMUL      BJB    C19 H15 Cl1 N2 O4 S2

RESIDUE   BJC     92
CONECT      N1     3 C2   C14  C16
CONECT      C2     4 N1   C5   H2   H2A
CONECT      C5     4 C2   C8   H5   H5A
CONECT      C8     4 C5   C11  H8   H8A
CONECT      C11    4 C8   C14  H11 H11A
CONECT      C14    3 N1   C11  O15
CONECT      O15    1 C14
CONECT      C16    4 N1   C17  C85  C89
CONECT      C17    4 C16  C19  C30  H17
CONECT      C19    4 C17  C22  H19 H19A
CONECT      C22    4 C19  C24  C33  H22
CONECT      C24    4 C22  C27  H24 H24A
CONECT      C27    4 C24  C30  H27 H27A
CONECT      C30    4 C17  C27  H30 H30A
CONECT      C33    3 C22  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C37 HN35
CONECT      C37    4 N35  C39  C71  H37
CONECT      C39    4 C37  O41  C43  H39
CONECT      O41    2 C39 HO41
CONECT      C43    4 C39  N46  H43 H43A
CONECT      N46    3 C43  C48 HN46
CONECT      C48    4 N46  C51  H48 H48A
CONECT      C51    3 C48  C52  C59
CONECT      C52    3 C51  C54  H52
CONECT      C54    3 C52  C55  C61
CONECT      C55    3 C54  C57  H55
CONECT      C57    3 C55  C59  H57
CONECT      C59    3 C51  C57  H59
CONECT      C61    4 C54  C63  C67  H61
CONECT      C63    4 C61  H63 H63A H63B
CONECT      C67    4 C61  H67 H67A H67B
CONECT      C71    4 C37  C74  H71 H71A
CONECT      C74    3 C71  C75  C83
CONECT      C75    3 C74  C77  H75
CONECT      C77    3 C75  C79  H77
CONECT      C79    3 C77  C81  H79
CONECT      C81    3 C79  C83  H81
CONECT      C83    3 C74  C81  H83
CONECT      C85    4 C16  H85 H85A H85B
CONECT      C89    4 C16  H89 H89A H89B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN35    1 N35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     HO41    1 O41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN46    1 N46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     H63B    1 C63
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     H67B    1 C67
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H75    1 C75
CONECT      H77    1 C77
CONECT      H79    1 C79
CONECT      H81    1 C81
CONECT      H83    1 C83
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
CONECT      H89    1 C89
CONECT     H89A    1 C89
CONECT     H89B    1 C89
END   
HET    BJC             92
HETSYN     BJC (1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyc
HETSYN   2 BJC lohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(
HETSYN   3 BJC 3-isopropyl-benzylamino)-propyl]-amide
HETNAM     BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylet
HETNAM   2 BJC hyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-
HETNAM   3 BJC 1-yl)ethy l]cyclohexanecarboxamide
FORMUL      BJC    C35 H51 N3 O3

RESIDUE   BJD     86
CONECT      CL9    1 C70
CONECT      C70    3 CL9  C69  C71
CONECT      C69    3 C70  C81  C68
CONECT      C81    4 C69  N83  H1   H2
CONECT      N83    3 C81  C85  H3
CONECT      C85    4 N83  C87  H5   H6
CONECT      C87    3 C85  C93  C89
CONECT      C93    3 C87  C92  H7
CONECT      C92    3 C93  C91  H8
CONECT      C91    3 C92  C90  H9
CONECT      C90    3 C91  C89  H10
CONECT      C89    3 C87  C90  H11
CONECT      C68    3 C69  C66  H12
CONECT      C71    3 C70  C72  H13
CONECT      C72    3 C71  C66  H14
CONECT      C66    3 C68  C72  C64
CONECT      C64    2 C66  C62
CONECT      C62    2 C64  C50
CONECT      C50    3 C62  C49  C51
CONECT      C49    3 C50  C47  H15
CONECT      C51    3 C50  CL6  C52
CONECT      CL6    1 C51
CONECT      C52    3 C51  C53  H16
CONECT      C53    3 C52  C47  H17
CONECT      C47    3 C49  C53  C22
CONECT      C22    3 C47  N21  C23
CONECT      N21    2 C22  N19
CONECT      C23    3 C22  C33  C24
CONECT      C33    4 C23  N32  H18  H19
CONECT      N32    3 C33  S39  C31
CONECT      S39    4 N32  O43  O45  C41
CONECT      O43    1 S39
CONECT      O45    1 S39
CONECT      C41    4 S39  H20  H21  H22
CONECT      C31    4 N32  C30  H23  H24
CONECT      C30    4 C31  C24  H25  H26
CONECT      C24    3 C23  C30  N19
CONECT      N19    3 N21  C24  C17
CONECT      C17    4 N19  C15  H27  H28
CONECT      C15    4 C17  C13  H29  H30
CONECT      C13    4 C15  N2   H31  H32
CONECT      N2     3 C13  C3   C1
CONECT      C3     4 N2   C4   H34  H35
CONECT      C4     4 C3   O5   H36  H37
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C1   H38  H39
CONECT      C1     4 N2   C6   H40  H41
CONECT      H1     1 C81
CONECT      H2     1 C81
CONECT      H3     1 N83
CONECT      H5     1 C85
CONECT      H6     1 C85
CONECT      H7     1 C93
CONECT      H8     1 C92
CONECT      H9     1 C91
CONECT      H10    1 C90
CONECT      H11    1 C89
CONECT      H12    1 C68
CONECT      H13    1 C71
CONECT      H14    1 C72
CONECT      H15    1 C49
CONECT      H16    1 C52
CONECT      H17    1 C53
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H22    1 C41
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C4
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C1
CONECT      H41    1 C1
END   
HET    BJD             86
HETNAM     BJD N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)
HETNAM   2 BJD -1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyr
HETNAM   3 BJD azolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanam
HETNAM   4 BJD ine
FORMUL      BJD    C36 H39 Cl2 N5 O3 S1

RESIDUE   BJE     26
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C2'  C4'  H2
CONECT      C2'    4 C3'  O2   C1'  H3
CONECT      O2     2 C2'  C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   N1   H5
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 C2'  N1   O4'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      H1     1 O3'
CONECT      H2     1 C3'
CONECT      H3     1 C2'
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
END   
HET    BJE             26
HETSYN     BJE Anhydrouridine; 2,2'-ANHYDROURIDINE; CYCLOURIDINE
HETNAM     BJE 2,2'-Anhydro-(1-beta-D-ribofuranosyl)uracil
FORMUL      BJE    C9 H10 N2 O5

RESIDUE   BJF     45
CONECT      O2     2 C2   H27
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 O2   CA2  N3
CONECT      N      3 CA1  H2   H3
CONECT      C      3 O    CA3  O1
CONECT      O      1 C
CONECT      CB1    4 CG1  CA1  H5   H6
CONECT      CB2    4 CG2  CA2  H7   H8
CONECT      CG1    4 CB1  CC1  CC2  H9
CONECT      CG2    4 CB2  CD1  CD2  H10
CONECT      CD1    4 CG2  H11  H12  H13
CONECT      CD2    4 CG2  H14  H15  H16
CONECT      CA1    4 C1   N    CB1  H17
CONECT      CA2    3 C2   CB2  N2
CONECT      CA3    4 C    N3   H18  H19
CONECT      CC1    4 CG1  H20  H21  H22
CONECT      CC2    4 CG1  H23  H24  H25
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      O1     2 C    H26
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB1
CONECT      H6     1 CB1
CONECT      H7     1 CB2
CONECT      H8     1 CB2
CONECT      H9     1 CG1
CONECT      H10    1 CG2
CONECT      H11    1 CD1
CONECT      H12    1 CD1
CONECT      H13    1 CD1
CONECT      H14    1 CD2
CONECT      H15    1 CD2
CONECT      H16    1 CD2
CONECT      H17    1 CA1
CONECT      H18    1 CA3
CONECT      H19    1 CA3
CONECT      H20    1 CC1
CONECT      H21    1 CC1
CONECT      H22    1 CC1
CONECT      H23    1 CC2
CONECT      H24    1 CC2
CONECT      H25    1 CC2
CONECT      H26    1 O1
CONECT      H27    1 O2
END   
HET    BJF             45
HETSYN     BJF CHROMOPHORE (LEU-LEU-GLY)
HETNAM     BJF {2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpr
HETNAM   2 BJF opyl)-1H-imidazol-1-yl}acetic acid
FORMUL      BJF    C14 H25 N3 O3

RESIDUE   BJG     67
CONECT      C8     4 C9   N7  H81C H82C
CONECT      C9     4 C8   N10 H91C H92C
CONECT      N10    3 C9   C35  C11
CONECT      C35    4 N10 H351 H352 H353
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  N7  H121 H122
CONECT      N7     3 C8   C12  C16
CONECT      C16    3 N7   C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N34
CONECT      N34    3 C13  C23  H34
CONECT      C23    3 N34  N24  N22
CONECT      N24    2 C23  C19
CONECT      N22    2 C23  C21
CONECT      C21    3 N22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 N24  C20  C29
CONECT      C29    3 C19  N25  C28
CONECT      N25    3 C29  C33  C26
CONECT      C33    4 N25 H331 H332 H333
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C30  C26
CONECT      C30    3 C27  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30 H321 H322
CONECT      C26    3 N25  C27  C1
CONECT      C1     3 C26  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL1  C4
CONECT      CL1    1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C36
CONECT      C36    4 C6  H361 H362 H363
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H34    1 N34
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    BJG             67
HETNAM     BJG 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methyl
HETNAM   2 BJG piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-
HETNAM   3 BJG 3-carboxamide
FORMUL      BJG    C28 H30 Cl1 N7 O1

RESIDUE   BJH     33
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   N1   B    H1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2     1 C3
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   O5
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      O5     2 C10  HO5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
CONECT      HO5    1 O5
END   
HET    BJH             33
HETNAM     BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BOR
HETNAM   2 BJH ONIC ACID
FORMUL      BJH    C11 H14 B1 N1 O6

RESIDUE   BJI     32
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   N1   B    H1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2     1 C3
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
END   
HET    BJI             32
HETNAM     BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
FORMUL      BJI    C11 H14 B1 N1 O5

RESIDUE   BJJ     90
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   N13
CONECT      C3     4 C2   C4   H1   H2
CONECT      C4     4 C3   N5   H3   H4
CONECT      C6     4 C1   N5   H5   H6
CONECT      N13    3 C2   C22  N14
CONECT      C15    3 C1   C20  N14
CONECT      C20    3 C15  C49  C53
CONECT      C22    4 N13  C32  H7   H8
CONECT      C28    4 S24  H9   H10  H11
CONECT      C32    4 C22  C34  H12  H13
CONECT      C34    4 C32  N36  H14  H15
CONECT      C38    4 C39  N36  H16  H17
CONECT      C39    4 C38  O40  H18  H19
CONECT      C41    4 C42  O40  H20  H21
CONECT      C42    4 C41  N36  H22  H23
CONECT      C49    3 C20  C50  H24
CONECT      C50    3 C49  C51  H25
CONECT      C51    3 C50  C52  CL6
CONECT      C52    3 C51  C53  C62
CONECT      C53    3 C20  C52  H26
CONECT      C62    4 C52  C64  H27  H28
CONECT      C64    4 C62  C66  H29  H30
CONECT      C66    3 C64  C68  C72
CONECT      C68    3 C66  C69  H31
CONECT      C69    3 C68  C70  C81
CONECT      C70    3 C69  C71  CL9
CONECT      C71    3 C70  C72  H32
CONECT      C72    3 C66  C71  H33
CONECT      C81    4 C69  N83  H34  H35
CONECT      C85    4 C87  N83  H36  H37
CONECT      C87    3 C85  C89  C93
CONECT      C89    3 C87  C90  H38
CONECT      C90    3 C89  C91  H39
CONECT      C91    3 C90  C92  H40
CONECT      C92    3 C91  C93  H41
CONECT      C93    3 C87  C92  H42
CONECT      N14    2 N13  C15
CONECT      N36    3 C34  C38  C42
CONECT      N5     3 C4   C6   S24
CONECT      N83    3 C81  C85  H44
CONECT      O26    1 S24
CONECT      O30    1 S24
CONECT      O40    2 C39  C41
CONECT      S24    4 C28  N5   O26  O30
CONECT      CL6    1 C51
CONECT      CL9    1 C70
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H22    1 C42
CONECT      H23    1 C42
CONECT      H24    1 C49
CONECT      H25    1 C50
CONECT      H26    1 C53
CONECT      H27    1 C62
CONECT      H28    1 C62
CONECT      H29    1 C64
CONECT      H30    1 C64
CONECT      H31    1 C68
CONECT      H32    1 C71
CONECT      H33    1 C72
CONECT      H34    1 C81
CONECT      H35    1 C81
CONECT      H36    1 C85
CONECT      H37    1 C85
CONECT      H38    1 C89
CONECT      H39    1 C90
CONECT      H40    1 C91
CONECT      H41    1 C92
CONECT      H42    1 C93
CONECT      H44    1 N83
END   
HET    BJJ             90
HETNAM     BJJ N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfony
HETNAM   2 BJJ l)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-p
HETNAM   3 BJJ yrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanam
HETNAM   4 BJJ ine
FORMUL      BJJ    C36 H43 Cl2 N5 O3 S1

RESIDUE   BJK     23
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     4 C4   N    H3   H2
CONECT      C7     4 O1   H6   H4   H5
CONECT      O      2 C2   H7
CONECT      C2     3 O    C1   C3
CONECT      C1     3 C2   O1   C
CONECT      O1     2 C7   C1
CONECT      C3     3 C4   C2   H8
CONECT      C      3 C5   C1   H9
CONECT      N      4 C6   H10  H11  H12
CONECT      H1     1 C5
CONECT      H3     1 C6
CONECT      H2     1 C6
CONECT      H6     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H7     1 O
CONECT      H8     1 C3
CONECT      H9     1 C
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 N
END   
HET    BJK             23
HETNAM     BJK (4-methoxy-3-oxidanyl-phenyl)methylazanium
FORMUL      BJK    C8 H12 N1 O2 1+

RESIDUE   BJL     42
CONECT      CB1    4 CG   CA1  H1   H2
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  H3
CONECT      CD2    3 CG   CE2  H4
CONECT      CE1    3 CD1  CZ   H5
CONECT      CE2    3 CD2  CZ   H6
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H7
CONECT      C1     3 CA1  O1   OXT
CONECT      C14    3 C15  N1   O16
CONECT      C15    4 C14  C17  H8   H9
CONECT      C17    4 C15  C19  O18  H10
CONECT      C19    3 C17  O20  O21
CONECT      C22    4 C23  O21  H11  H12
CONECT      C23    4 C22  H13  H14  H15
CONECT      CA1    4 CB1  C1   N1   H16
CONECT      N1     3 C14  CA1  H17
CONECT      O1     2 C1   H18
CONECT      O16    1 C14
CONECT      O18    2 C17  H19
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      OXT    1 C1
CONECT      H1     1 CB1
CONECT      H2     1 CB1
CONECT      H3     1 CD1
CONECT      H4     1 CD2
CONECT      H5     1 CE1
CONECT      H6     1 CE2
CONECT      H7     1 OH
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 CA1
CONECT      H17    1 N1
CONECT      H18    1 O1
CONECT      H19    1 O18
END   
HET    BJL             42
HETNAM     BJL N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
FORMUL      BJL    C15 H19 N1 O7

RESIDUE   BJM     50
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 C1   C6   N7   H1
CONECT      C3     4 C1   C8   H2   H3
CONECT      C8     4 C3   C13  C14  O15
CONECT      C9     4 C13  C16  C4   H4
CONECT      C10    4 C14  C16  C5   H5
CONECT      C13    4 C8   C9   H6   H7
CONECT      C14    4 C8   C10  H8   H9
CONECT      C16    4 C9   C10  H10  H11
CONECT      C19    4 C20  C21  C17  H12
CONECT      C20    4 C19  C17  H13  H14
CONECT      C21    4 C19  C18  H15  H16
CONECT      C22    3 N23  C18  H17
CONECT      N23    2 C22  H19
CONECT      C4     4 C1   C9   H22  H23
CONECT      C5     4 C1   C10  H24  H25
CONECT      C6     3 C2   N11  O12
CONECT      N7     3 C2   H26  H27
CONECT      N11    3 C6   C17  C18
CONECT      O12    1 C6
CONECT      O15    2 C8   H29
CONECT      C17    4 C19  C20  N11  H30
CONECT      C18    4 C21  C22  N11  H31
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H19    1 N23
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 N7
CONECT      H27    1 N7
CONECT      H29    1 O15
CONECT      H30    1 C17
CONECT      H31    1 C18
END   
HET    BJM             50
HETSYN     BJM Saxagliptin, bound form
HETNAM     BJM (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)
HETNAM   2 BJM -2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxid
HETNAM   3 BJM anyl-1-ad amantyl]ethanone
FORMUL      BJM    C18 H27 N3 O2

RESIDUE   BJN     20
CONECT      C1     4 C2   C    H2   H1
CONECT      C6     3 C2   N1   H3
CONECT      C5     3 C4   N1   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C6   C3
CONECT      N      4 C    H9   H8   H7
CONECT      C      4 C1   N    H11  H10
CONECT      N1     2 C6   C5
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H9     1 N
CONECT      H8     1 N
CONECT      H7     1 N
CONECT      H11    1 C
CONECT      H10    1 C
END   
HET    BJN             20
HETNAM     BJN 2-pyridin-3-ylethylazanium
FORMUL      BJN    C7 H11 N2 1+

RESIDUE   BJO     40
CONECT      OE1    1 CD3
CONECT      CD3    3 OE1  OE2  CG1
CONECT      OE2    2 CD3  H1
CONECT      CG1    4 CD3  CB1  H11  H12
CONECT      CB1    4 CG1  CA1  H10  H9
CONECT      CA1    3 CB1  N    C1
CONECT      N      3 CA1  H    H2
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C    H31  H32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB2    3 CA2  CG2  H13
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H15
CONECT      CE1    3 CD1  CZ   H16
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     1 CZ
CONECT      CE2    3 CZ   CD2  H18
CONECT      CD2    3 CG2  CE2  H19
CONECT      OXT    2 C    HXT
CONECT      H1     1 OE2
CONECT      H11    1 CG1
CONECT      H12    1 CG1
CONECT      H10    1 CB1
CONECT      H9     1 CB1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H31    1 CA3
CONECT      H32    1 CA3
CONECT      H13    1 CB2
CONECT      H15    1 CD1
CONECT      H16    1 CE1
CONECT      H18    1 CE2
CONECT      H19    1 CD2
CONECT      HXT    1 OXT
END   
HET    BJO             40
HETSYN     BJO CHROMOPHORE (GLU-TYR-GLY)
HETNAM     BJO (4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocycloh
HETNAM   2 BJO exa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-
HETNAM   3 BJO 2-ylidene}butanoic acid
FORMUL      BJO    C16 H15 N3 O6

RESIDUE   BJP     42
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   B    N1   H1
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    3 C25  O6   N1
CONECT      O6     1 C26
CONECT      N1     3 C1   C26  HN1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN1    1 N1
END   
HET    BJP             42
HETNAM     BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC
HETNAM   2 BJP  ACID
FORMUL      BJP    C17 H18 B1 N1 O5

RESIDUE   BJQ     27
CONECT      N      4 CA   HN2  H3   HN1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HBC2 HBC1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      CM     4 OXT HMC3 HMC2 HMC1
CONECT      OXT    2 C    CM
CONECT      HN2    1 N
CONECT      H3     1 N
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT     HBC2    1 CB
CONECT     HBC1    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HMC3    1 CM
CONECT     HMC2    1 CM
CONECT     HMC1    1 CM
END   
HET    BJQ             27
HETNAM     BJQ [(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl
HETNAM   2 BJQ ]azanium
FORMUL      BJQ    C10 H14 N1 O2 1+

RESIDUE   BJR    137
CONECT      O6     2 C4   C6
CONECT      C4     4 O6   C3   C5   H2
CONECT      C3     4 C4   O4   H3   H4
CONECT      O4     2 C3   P1
CONECT      P1     4 O4   O1   O2   O3
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   C1   H5   H6
CONECT      C1     4 C2   N1   H7   H8
CONECT      N1     4 C1   C1C  C1B  C1A
CONECT      C1C    4 N1   H9   H10  H11
CONECT      C1B    4 N1   H12  H13  H14
CONECT      C1A    4 N1   H15  H16  H17
CONECT      O2     1 P1
CONECT      C5     4 C4   O8   H18  H19
CONECT      O8     2 C5   C24
CONECT      C24    3 O8   O9   C25
CONECT      O9     1 C24
CONECT      C25    4 C24  C26  H22  H23
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C26  C28  H26  H27
CONECT      C28    4 C27  C29  H28  H29
CONECT      C29    4 C28  C30  H30  H31
CONECT      C30    4 C29  C31  H32  H33
CONECT      C31    4 C30  C32  H34  H35
CONECT      C32    4 C31  C33  H36  H37
CONECT      C33    4 C32  C34  H38  H39
CONECT      C34    4 C33  C35  H40  H41
CONECT      C35    4 C34  C36  H42  H43
CONECT      C36    4 C35  C37  H44  H45
CONECT      C37    4 C36  C38  H46  H47
CONECT      C38    4 C37  C39  H48  H49
CONECT      C39    4 C38  H50  H51  H52
CONECT      O3     2 P1   H53
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1C
CONECT      H10    1 C1C
CONECT      H11    1 C1C
CONECT      H12    1 C1B
CONECT      H13    1 C1B
CONECT      H14    1 C1B
CONECT      H15    1 C1A
CONECT      H16    1 C1A
CONECT      H17    1 C1A
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H38    1 C33
CONECT      H39    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C37
CONECT      H47    1 C37
CONECT      H48    1 C38
CONECT      H49    1 C38
CONECT      H50    1 C39
CONECT      H51    1 C39
CONECT      H52    1 C39
xxCONECT      H53    1 O3
CONECT      C6     3 O6   C7   O5
CONECT      C7     4 C6   C8   H1   H20
CONECT      C8     4 C7   C9   H21  H54
CONECT      C9     4 C8   C10  H55  H56
CONECT      C10    4 C9   C11  H57  H58
CONECT      C11    4 C10  C12  H60  H59
CONECT      C12    4 C11  C13  H62  H61
CONECT      C13    4 C12  C14  H64  H63
CONECT      C14    4 C13  C15  H65  H66
CONECT      C15    4 C14  C16  H68  H67
CONECT      C16    4 C15  C17  H70  H69
CONECT      C17    4 C16  C18  H72  H71
CONECT      C18    4 C17  C19  H74  H73
CONECT      C19    4 C18  C20  H76  H75
CONECT      C20    4 C19  C21  H77  H78
CONECT      C21    4 C20  C22  H80  H79
CONECT      C22    4 C21  C23  H81  H82
CONECT      C23    4 C22  H84  H83  H85
CONECT      O5     1 C6
CONECT      H1     1 C7
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H54    1 C8
CONECT      H55    1 C9
CONECT      H56    1 C9
CONECT      H57    1 C10
CONECT      H58    1 C10
CONECT      H60    1 C11
CONECT      H59    1 C11
CONECT      H62    1 C12
CONECT      H61    1 C12
CONECT      H64    1 C13
CONECT      H63    1 C13
CONECT      H65    1 C14
CONECT      H66    1 C14
CONECT      H68    1 C15
CONECT      H67    1 C15
CONECT      H70    1 C16
CONECT      H69    1 C16
CONECT      H72    1 C17
CONECT      H71    1 C17
CONECT      H74    1 C18
CONECT      H73    1 C18
CONECT      H76    1 C19
CONECT      H75    1 C19
CONECT      H77    1 C20
CONECT      H78    1 C20
CONECT      H80    1 C21
CONECT      H79    1 C21
CONECT      H81    1 C22
CONECT      H82    1 C22
CONECT      H84    1 C23
CONECT      H83    1 C23
CONECT      H85    1 C23
END   
HET    BJR            137
HETNAM     BJR (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-tri
HETNAM   2 BJR methyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacos
HETNAM   3 BJR an-1-aminium
FORMUL      BJR    C42 H85 N1 O8 P1 1+

RESIDUE   BJS     89
CONECT      C34    4 C32  N36  H1   H2
CONECT      C30    4 C32  N13  H3   H4
CONECT      C32    4 C34  C30  H5   H6
CONECT      N5     3 C20  C6   C4
CONECT      C24    3 C20  N28  O26
CONECT      C20    3 N5   C24  O22
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   N13
CONECT      C6     4 N5   C1   H7   H8
CONECT      C4     4 N5   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C15    3 C1   C51  N14
CONECT      C38    4 C39  N36  H13  H14
CONECT      C39    4 C38  O40  H15  H16
CONECT      C41    4 C42  O40  H17  H18
CONECT      C42    4 C41  C49  N36  H19
CONECT      C49    4 C42  H20  H21  H22
CONECT      C51    3 C15  C53  C57
CONECT      C53    3 C51  C54  H23
CONECT      C54    3 C53  C55  C66
CONECT      C55    3 C54  C56  CL4
CONECT      C56    3 C55  C57  H24
CONECT      C57    3 C51  C56  H25
CONECT      C66    2 C54  C68
CONECT      C68    2 C66  C70
CONECT      C70    3 C68  C72  C76
CONECT      C72    3 C70  C73  H26
CONECT      C73    3 C72  C74  H27
CONECT      C74    3 C73  C75  CL3
CONECT      C75    3 C74  C76  C85
CONECT      C76    3 C70  C75  H28
CONECT      C85    4 C75  N87  H29  H30
CONECT      C89    4 C91  N87  H31  H32
CONECT      C91    3 C89  C93  C97
CONECT      C93    3 C91  C94  H33
CONECT      C94    3 C93  C95  H34
CONECT      C95    3 C94  C96  H35
CONECT      C96    3 C95  C97  H36
CONECT      C97    3 C91  C96  H37
CONECT      N13    3 C30  C2   N14
CONECT      N14    2 C15  N13
CONECT      N28    3 C24  H38  H39
CONECT      N36    3 C34  C38  C42
CONECT      N87    3 C85  C89  H41
CONECT      O22    1 C20
CONECT      O26    1 C24
CONECT      O40    2 C39  C41
CONECT      CL3    1 C74
CONECT      CL4    1 C55
CONECT      H1     1 C34
CONECT      H2     1 C34
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C39
CONECT      H16    1 C39
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C42
CONECT      H20    1 C49
CONECT      H21    1 C49
CONECT      H22    1 C49
CONECT      H23    1 C53
CONECT      H24    1 C56
CONECT      H25    1 C57
CONECT      H26    1 C72
CONECT      H27    1 C73
CONECT      H28    1 C76
CONECT      H29    1 C85
CONECT      H30    1 C85
CONECT      H31    1 C89
CONECT      H32    1 C89
CONECT      H33    1 C93
CONECT      H34    1 C94
CONECT      H35    1 C95
CONECT      H36    1 C96
CONECT      H37    1 C97
CONECT      H38    1 N28
CONECT      H39    1 N28
CONECT      H41    1 N87
END   
HET    BJS             89
HETNAM     BJS 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethyny
HETNAM   2 BJS l)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]pr
HETNAM   3 BJS opyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl
HETNAM   4 BJS )-2-oxoacetamide
FORMUL      BJS    C38 H40 Cl2 N6 O3

RESIDUE   BJV     90
CONECT      C2     4 C3   O1   H1   H2
CONECT      C6     4 C5   O1   H3   H4
CONECT      C5     4 C6   N4   H5   H6
CONECT      C3     4 C2   N4   H7   H8
CONECT      C15    4 C13  C17  H9   H10
CONECT      C22    3 C23  C39  N21
CONECT      C13    4 C15  N4   H11  H12
CONECT      C17    4 C15  N19  H13  H14
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 C23  C30  N19
CONECT      C30    4 C24  C31  H15  H16
CONECT      C31    4 C30  N32  H17  H18
CONECT      C33    4 C23  N32  H19  H20
CONECT      C39    3 C22  C49  C53
CONECT      C45    4 S41  H21  H22  H23
CONECT      C49    3 C39  C50  H24
CONECT      C50    3 C49  C51  C62
CONECT      C51    3 C50  C52  CL6
CONECT      C52    3 C51  C53  H25
CONECT      C53    3 C39  C52  H26
CONECT      C62    2 C50  C64
CONECT      C64    2 C62  C66
CONECT      C66    3 C64  C68  C72
CONECT      C68    3 C66  C69  H27
CONECT      C69    3 C68  C70  H28
CONECT      C70    3 C69  C71  O79
CONECT      C71    3 C70  C72  C83
CONECT      C72    3 C66  C71  H29
CONECT      C81    4 O79  H30  H31  H32
CONECT      C83    4 C71  N85  H33  H34
CONECT      C87    4 C89  N85  H35  H36
CONECT      C89    3 C87  C91  C95
CONECT      C91    3 C89  C92  H37
CONECT      C92    3 C91  C93  H38
CONECT      C93    3 C92  C94  H39
CONECT      C94    3 C93  C95  H40
CONECT      C95    3 C89  C94  H41
CONECT      N19    3 C17  C24  N21
CONECT      N21    2 C22  N19
CONECT      N32    3 C31  C33  S41
CONECT      N4     3 C5   C3   C13
CONECT      N85    3 C83  C87  H43
CONECT      O1     2 C2   C6
CONECT      O43    1 S41
CONECT      O47    1 S41
CONECT      O79    2 C70  C81
CONECT      S41    4 C45  N32  O43  O47
CONECT      CL6    1 C51
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C49
CONECT      H25    1 C52
CONECT      H26    1 C53
CONECT      H27    1 C68
CONECT      H28    1 C69
CONECT      H29    1 C72
CONECT      H30    1 C81
CONECT      H31    1 C81
CONECT      H32    1 C81
CONECT      H33    1 C83
CONECT      H34    1 C83
CONECT      H35    1 C87
CONECT      H36    1 C87
CONECT      H37    1 C91
CONECT      H38    1 C92
CONECT      H39    1 C93
CONECT      H40    1 C94
CONECT      H41    1 C95
CONECT      H43    1 N85
END   
HET    BJV             90
HETNAM     BJV N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(mo
HETNAM   2 BJV rpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3
HETNAM   3 BJV -c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methana
HETNAM   4 BJV mine
FORMUL      BJV    C37 H42 Cl1 N5 O4 S1

RESIDUE   BJW    144
CONECT      C1     3 C2   N2   N8
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   N1   N10
CONECT      C4     3 N8   N9   H1
CONECT      N1     2 C3   C48
CONECT      N2     2 C1   C48
CONECT      C5     3 C6   C10  H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C5   C9   N3
CONECT      N3     3 C10  C11  H6
CONECT      C11    3 N3   C12  H7
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  N5   H10
CONECT      C15    3 C14  O1   N4
CONECT      O1     1 C15
CONECT      N4     3 C15  C16  H11
CONECT      C16    4 N4   C17  C18  H12
CONECT      C17    4 C16  H13  H14  H15
CONECT      C18    4 C16  H16  H17  H18
CONECT      N5     3 C14  C19  H19
CONECT      C19    3 N5   O2   C20
CONECT      O2     1 C19
CONECT      C20    4 C19  N6   C29  H20
CONECT      N6     3 C20  C21  H21
CONECT      C21    3 N6   O3   O4
CONECT      O3     1 C21
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   C23  H22  H23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C20  C30  H29  H30
CONECT      C30    4 C29  C31  H31  H32
CONECT      C31    4 C30  C32  H33  H34
CONECT      C32    4 C31  N7   H35  H36
CONECT      N7     3 C32  C33  H37
CONECT      C33    4 N7   C34  O7   S1
CONECT      C34    4 C33  C35  H39  H40
CONECT      C35    4 C34  C36  H41  H42
CONECT      C36    4 C35  C37  H43  H44
CONECT      C37    3 C36  O5   O6
CONECT      O5     1 C37
CONECT      O6     2 C37  H45
CONECT      O7     2 C33  C39
CONECT      S1     2 C33  C38
CONECT      C38    4 S1   O8   C39  H46
CONECT      O8     2 C38  C41
CONECT      C39    4 O7   C38  C40  H47
CONECT      C40    4 C39  O9   C41  H48
CONECT      O9     2 C40  H49
CONECT      C41    4 O8   C40  C42  H50
CONECT      C42    4 C41  O10  H51  H52
CONECT      O10    2 C42  P1
CONECT      P1     4 O10  O11  O12  O13
CONECT      O11    2 P1   H53
CONECT      O12    1 P1
CONECT      O13    2 P1   P2
CONECT      P2     4 O13  O14  O15  O16
CONECT      O14    2 P2   H54
CONECT      O15    1 P2
CONECT      O16    2 P2   C43
CONECT      C43    4 O16  C44  H55  H56
CONECT      C44    4 C43  O17  C45  H57
CONECT      O17    2 C44  C47
CONECT      C45    4 C44  O18  C46  H58
CONECT      O18    2 C45  H59
CONECT      C46    4 C45  O19  C47  H60
CONECT      O19    2 C46  H61
CONECT      C47    4 O17  C46  N8   H62
CONECT      N8     3 C1   C4   C47
CONECT      N9     2 C2   C4
CONECT      C48    3 N1   N2   H63
CONECT      N10    3 C3   H64  H65
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 N3
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 N4
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N5
CONECT      H20    1 C20
CONECT      H21    1 N6
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 N7
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C36
CONECT      H44    1 C36
CONECT      H45    1 O6
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 C40
CONECT      H49    1 O9
CONECT      H50    1 C41
CONECT      H51    1 C42
CONECT      H52    1 C42
xxCONECT      H53    1 O11
xxCONECT      H54    1 O14
CONECT      H55    1 C43
CONECT      H56    1 C43
CONECT      H57    1 C44
CONECT      H58    1 C45
CONECT      H59    1 O18
CONECT      H60    1 C46
CONECT      H61    1 O19
CONECT      H62    1 C47
CONECT      H63    1 C48
CONECT      H64    1 N10
CONECT      H65    1 N10
END   
HET    BJW            144
HETNAM     BJW 4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R}
HETNAM   2 BJW ,3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxida
HETNAM   3 BJW nyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidany
HETNAM   4 BJW l-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H
HETNAM   5 BJW }-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propa
HETNAM   6 BJW n-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonyla
HETNAM   7 BJW mino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydro
HETNAM   8 BJW furo[2,3-d][1,3]oxathiol-2-yl]butanoic acid
FORMUL      BJW    C48 H64 N10 O19 P2 S1

RESIDUE   BJX     69
CONECT      C9     4 C12  C13  C8   H1
CONECT      C10    3 C14  C6   H2
CONECT      C11    3 C15  C7   H3
CONECT      C12    4 C9   H4   H5   H6
CONECT      C13    4 C9   H7   H8   H9
CONECT      C14    3 C10  C15  H10
CONECT      C15    3 C11  C14  H11
CONECT      C16    3 C17  O    N1
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C21  H14
CONECT      C20    3 C18  C22  H15
CONECT      C8     4 C9   C5   H16  H17
CONECT      C7     3 C11  C6   C5
CONECT      C6     3 C10  C7   N
CONECT      C5     4 C8   C7   N1   H18
CONECT      C4     4 C3   C2   H19  H20
CONECT      C3     4 C4   C1   H21  H22
CONECT      C2     4 C4   C    H23  H24
CONECT      C1     4 C3   N    H25  H26
CONECT      O1     2 C21  C25
CONECT      O2     1 C24
CONECT      N      3 C6   C1   C
CONECT      C      4 C2   N    H27  H28
CONECT      O      1 C16
CONECT      C21    3 C19  O1   C23
CONECT      C22    3 C20  C23  H29
CONECT      C23    3 C21  C22  C24
CONECT      C24    3 O2   C23  O3
CONECT      C25    4 O1   C26  H30  H31
CONECT      C26    4 C25  H32  H33  H34
CONECT      N1     3 C16  C5   H35
CONECT      O3     2 C24  H36
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C5
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 N1
CONECT      H36    1 O3
END   
HET    BJX             69
HETSYN     BJX 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phen
HETSYN   2 BJX yl]butyl}amino)-2-oxoethyl]benzoic acid
HETNAM     BJX Repaglinide
FORMUL      BJX    C27 H36 N2 O4

RESIDUE   BJY     77
CONECT      C11    3 C9   C32  N12
CONECT      C14    4 C15  N13  H1   H2
CONECT      C15    4 C14  C16  O42  H3
CONECT      C10    4 C9   N5   H4   H5
CONECT      C9     3 C11  C10  C8
CONECT      C1     4 S2   H6   H7   H8
CONECT      C8     3 C9   C7   N13
CONECT      C7     4 C8   C6   H9   H10
CONECT      C6     4 C7   N5   H11  H12
CONECT      C16    4 C15  N17  H13  H14
CONECT      C18    4 C19  N17  H15  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  C21  C23  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C21  N17  H22  H23
CONECT      C23    3 C20  C24  C31
CONECT      C24    3 C23  N43  H24
CONECT      C25    3 C26  C31  N43
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  N28  H26
CONECT      C30    3 C31  N28  H27
CONECT      C31    3 C23  C25  C30
CONECT      C32    3 C11  C33  C37
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C33  C35  H29
CONECT      C35    3 C34  C36  C38
CONECT      C36    3 C35  C37  H30
CONECT      C37    3 C32  C36  H31
CONECT      C38    4 C35  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  C8   N12
CONECT      N17    3 C16  C18  C22
CONECT      N28    3 C27  C30  O29
CONECT      N43    3 C24  C25  H32
CONECT      N5     3 C10  C6   S2
CONECT      O29    2 N28  H33
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      O42    2 C15  H34
CONECT      S2     4 C1   N5   O3   O4
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C30
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H33    1 O29
CONECT      H34    1 O42
CONECT      H32    1 N43
END   
HET    BJY             77
HETNAM     BJY 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-
HETNAM   2 BJY [4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyraz
HETNAM   3 BJY olo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrol
HETNAM   4 BJY o[3,2-c]pyridin-5-ium
FORMUL      BJY    C29 H34 F3 N6 O4 S1 1+

RESIDUE   BJZ     56
CONECT      C1     3 C2   C8  CL56
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C5   N11
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C8  CL10
CONECT      C8     3 C1   C7   H8
CONECT     CL10    1 C7
CONECT      N11    3 C4   C12  C15
CONECT      C12    3 N11  N13  O55
CONECT      N13    3 C12  C14  C51
CONECT      C14    4 N13  C15  C17  C24
CONECT      C15    3 N11  C14  O16
CONECT      O16    1 C15
CONECT      C17    4 C14  N20  H17 H17A
CONECT      N20    3 C17  C21  C38
CONECT      C21    4 N20  C24  H21 H21A
CONECT      C24    4 C14  C21  C26  H24
CONECT      C26    3 C24  C27  C34
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C31  H29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C34  H32
CONECT      C34    3 C26  C32  H34
CONECT      C36    2 C31  N37
CONECT      N37    1 C36
CONECT      C38    3 N20  N39  C45
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  C42  H40
CONECT      C42    3 C40  C43  C47
CONECT      C43    3 C42  C45  H43
CONECT      C45    3 C38  C43  H45
CONECT      C47    3 C42  O48  O49
CONECT      O48    1 C47
CONECT      O49    2 C47 HO49
CONECT      C51    4 N13  H51 H51A H51B
CONECT      O55    1 C12
CONECT     CL56    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     HO49    1 O49
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
END   
HET    BJZ             56
HETNAM     BJZ 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-m
HETNAM   2 BJZ ethyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine
HETNAM   3 BJZ -3-carboxylic acid
FORMUL      BJZ    C26 H19 Cl2 N5 O4

RESIDUE   BK1     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAX
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAC
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      NAC    3 C6  HNAC HNAA
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  CAJ  HAE
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAD  CAS  HAH
CONECT      CAI    3 CAF  CAS  HAI
CONECT      CAJ    3 CAE  CAT  HAJ
CONECT      CAL    4 CAQ  CAR  HAL HALA
CONECT      NAO    2 CAR  NAX
CONECT      CAQ    3 CAG  CAL  CAT
CONECT      CAR    3 C5   CAL  NAO
CONECT      CAS    3 CAH  CAI  CAT
CONECT      CAT    3 CAJ  CAQ  CAS
CONECT      CAW    4 CAA  CAB  NAX  HAW
CONECT      NAX    3 C4   NAO  CAW
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAW    1 CAW
END   
HET    BK1             43
HETSYN     BK1 4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d
HETSYN   2 BK1 ]pyrimidine
HETNAM     BK1 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo
HETNAM   2 BK1 [3,4-d]pyrimidin-4-amine
FORMUL      BK1    C19 H19 N5

RESIDUE   BK2     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAW
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAC    4 CAX  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAH    3 CAK  CAQ  HAH
CONECT      CAI    3 CAE  CAS  HAI
CONECT      CAJ    3 CAF  CAT  HAJ
CONECT      CAK    3 CAH  CAS  HAK
CONECT      CAL    3 CAQ  CAT  HAL
CONECT      NAO    2 CAR  NAW
CONECT      CAQ    3 CAH  CAL  CAR
CONECT      CAR    3 C5   NAO  CAQ
CONECT      CAS    3 CAI  CAK  CAT
CONECT      CAT    3 CAJ  CAL  CAS
CONECT      NAW    3 C4   NAO  CAX
CONECT      CAX    4 CAA  CAB  CAC  NAW
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    BK2             43
HETSYN     BK2 4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrim
HETSYN   2 BK2 idine
HETNAM     BK2 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimi
HETNAM   2 BK2 din-4-amine
FORMUL      BK2    C19 H19 N5

RESIDUE   BK3     52
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBB
CONECT      C5     3 C4   C6   CAV
CONECT      C6     3 N1   C5   NAA
CONECT      NAA    3 C6  HNAA HNAB
CONECT      NBB    3 C4   NAR  CAO
CONECT      NAR    2 NBB  CAV
CONECT      NAS    3 CAJ  CAK HNAS
CONECT      CAB    3 CAC  CAG  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  CAU  HAE
CONECT      CAG    3 CAB  CAW  HAG
CONECT      CAH    3 CAD  CAW  HAH
CONECT      CAI    3 CAC  CAX  HAI
CONECT      CAJ    4 NAS  CAL  HAJ HAJA
CONECT      CAK    4 NAS  CAM  HAK HAKA
CONECT      CAL    4 CAJ  CBA  HAL HALA
CONECT      CAM    4 CAK  CBA  HAM HAMA
CONECT      CAN    4 CAU  CAV  HAN HANA
CONECT      CAO    4 NBB  CBA  HAO HAOA
CONECT      CAU    3 CAE  CAN  CAX
CONECT      CAV    3 C5   NAR  CAN
CONECT      CAW    3 CAG  CAH  CAX
CONECT      CAX    3 CAI  CAU  CAW
CONECT      CBA    4 CAL  CAM  CAO  HBA
CONECT      H2     1 C2
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAS    1 NAS
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HBA    1 CBA
END   
HET    BK3             52
HETNAM     BK3 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-p
HETNAM   2 BK3 yrazolo[3,4-d]pyrimidin-4-amine
FORMUL      BK3    C22 H24 N6

RESIDUE   BK4     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAY
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAC    4 CAX  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      CAF    3 CAH  CAP  HAF
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAJ    3 CAP  CAT  HAJ
CONECT      CAK    3 CAQ  CAU  HAK
CONECT      NAN    2 CAS  NAY
CONECT      OAO    2 CAA  CAP
CONECT      CAP    3 CAF  CAJ  OAO
CONECT      CAQ    3 CAG  CAK  CAS
CONECT      CAS    3 C5   NAN  CAQ
CONECT      CAT    3 CAI  CAJ  CAU
CONECT      CAU    3 CAH  CAK  CAT
CONECT      CAX    4 CAB  CAC  NAY  HAX
CONECT      NAY    3 C4   NAN  CAX
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAX    1 CAX
END   
HET    BK4             44
HETSYN     BK4 RM-1-87
HETNAM     BK4 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazol
HETNAM   2 BK4 o[3,4-d]pyrimidin-4-amine
FORMUL      BK4    C19 H19 N5 O1

RESIDUE   BK5     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAZ
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      CAE    3 CAG  CAQ  HAE
CONECT      CAF    3 CAH  CAR  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAJ    3 CAQ  CAU  HAJ
CONECT      CAK    3 CAR  CAV  HAK
CONECT      CAL    4 CAA  OAP  HAL HALA
CONECT      NAO    2 CAT  NAZ
CONECT      OAP    2 CAL  CAQ
CONECT      CAQ    3 CAE  CAJ  OAP
CONECT      CAR    3 CAF  CAK  CAT
CONECT      CAT    3 C5   NAO  CAR
CONECT      CAU    3 CAH  CAJ  CAV
CONECT      CAV    3 CAG  CAK  CAU
CONECT      CAY    4 CAB  CAC  NAZ  HAY
CONECT      NAZ    3 C4   NAO  CAY
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAY    1 CAY
END   
HET    BK5             47
HETSYN     BK5 RM-1-89
HETNAM     BK5 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo
HETNAM   2 BK5 [3,4-d]pyrimidin-4-amine
FORMUL      BK5    C20 H21 N5 O1

RESIDUE   BK6     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBC
CONECT      C5     3 C4   C6   CAW
CONECT      C6     3 N1   C5   NAB
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      NAB    3 C6  HNAB HNAA
CONECT      CAC    3 CAE  CAT  HAC
CONECT      CAD    3 CAF  CAU  HAD
CONECT      CAE    3 CAC  CAY  HAE
CONECT      CAF    3 CAD  CAX  HAF
CONECT      CAH    3 CAT  CAX  HAH
CONECT      CAI    3 CAU  CAY  HAI
CONECT      CAJ    4 CAL  NAR  HAJ HAJA
CONECT      CAK    4 CAM  NAR  HAK HAKA
CONECT      CAL    4 CAJ  CBB  HAL HALA
CONECT      CAM    4 CAK  CBB  HAM HAMA
CONECT      CAN    4 CBB  NBC  HAN HANA
CONECT      NAQ    2 CAW  NBC
CONECT      NAR    3 CAJ  CAK HNAR
CONECT      OAS    2 CAA  CAT
CONECT      CAT    3 CAC  CAH  OAS
CONECT      CAU    3 CAD  CAI  CAW
CONECT      CAW    3 C5   NAQ  CAU
CONECT      CAX    3 CAF  CAH  CAY
CONECT      CAY    3 CAE  CAI  CAX
CONECT      CBB    4 CAL  CAM  CAN  HBB
CONECT      NBC    3 C4   CAN  NAQ
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAR    1 NAR
CONECT      HBB    1 CBB
END   
HET    BK6             53
HETSYN     BK6 RM-1-130
HETNAM     BK6 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1
HETNAM   2 BK6 H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      BK6    C22 H24 N6 O1

RESIDUE   BK7     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBD
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 N1   C5   NAB
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      NAB    3 C6  HNAB HNAA
CONECT      CAC    3 CAE  CAU  HAC
CONECT      CAD    3 CAF  CAV  HAD
CONECT      CAE    3 CAC  CAZ  HAE
CONECT      CAF    3 CAD  CAY  HAF
CONECT      CAH    3 CAU  CAY  HAH
CONECT      CAI    3 CAV  CAZ  HAI
CONECT      CAJ    4 CAA  OAT  HAJ HAJA
CONECT      CAK    4 CAM  NAS  HAK HAKA
CONECT      CAL    4 CAN  NAS  HAL HALA
CONECT      CAM    4 CAK  CBC  HAM HAMA
CONECT      CAN    4 CAL  CBC  HAN HANA
CONECT      CAO    4 CBC  NBD  HAO HAOA
CONECT      NAR    2 CAX  NBD
CONECT      NAS    3 CAK  CAL HNAS
CONECT      OAT    2 CAJ  CAU
CONECT      CAU    3 CAC  CAH  OAT
CONECT      CAV    3 CAD  CAI  CAX
CONECT      CAX    3 C5   NAR  CAV
CONECT      CAY    3 CAF  CAH  CAZ
CONECT      CAZ    3 CAE  CAI  CAY
CONECT      CBC    4 CAM  CAN  CAO  HBC
CONECT      NBD    3 C4   CAO  NAR
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT      HBC    1 CBC
END   
HET    BK7             56
HETSYN     BK7 RM-1-132
HETNAM     BK7 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H
HETNAM   2 BK7 -pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      BK7    C23 H26 N6 O1

RESIDUE   BK8     57
CONECT      N2     3 C21  H1   H2
CONECT      C21    3 N2   C20  N3
CONECT      C20    3 C21  C10  C19
CONECT      C10    3 C20  C9   C11
CONECT      C9     3 C10  C22  C8
CONECT      C22    3 C9   C23  H3
CONECT      C23    3 C22  C4   H4
CONECT      C4     3 C23  C3   C5
CONECT      C3     3 C4   C2   H5
CONECT      C8     3 C9   C5   H6
CONECT      C5     3 C4   C8   C6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C2   H8
CONECT      C2     3 C3   C7   O
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H9   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      N3     3 C21  N4   H14
CONECT      N4     2 N3   C19
CONECT      C19    3 C20  N4   C18
CONECT      C18    3 C19  C12  H15
CONECT      C12    3 C18  C11  C13
CONECT      C11    3 C10  C12  H16
CONECT      C13    4 C12  N    H17  H18
CONECT      N      3 C13  C17  C14
CONECT      C17    4 N    C16  H20  H21
CONECT      C16    4 C17  N1   H22  H23
CONECT      N1     3 C16  C15  H24
CONECT      C15    4 N1   C14  H26  H27
CONECT      C14    4 N    C15  H28  H29
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C22
CONECT      H4     1 C23
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 N3
CONECT      H15    1 C18
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 N1
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C14
CONECT      H29    1 C14
END   
HET    BK8             57
HETNAM     BK8 4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H
HETNAM   2 BK8 -indazol-3-amine
FORMUL      BK8    C24 H27 N5 O1

RESIDUE   BK9     23
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAE
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   OAJ
CONECT      CAA    4 CAG  HA1  HA2  HA3
CONECT      CAB    3 CAC  CAE  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAE    3 C4   CAB  HAE
CONECT      CAF    3 C5   CAC  HAF
CONECT      CAG    4 CAA  OAJ HAG1 HAG2
CONECT      OAJ    2 C6   CAG
CONECT      H2     1 C2
CONECT      HA1    1 CAA
CONECT      HA2    1 CAA
CONECT      HA3    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    BK9             23
HETNAM     BK9 4-ethoxyquinazoline
FORMUL      BK9    C10 H10 N2 O1

RESIDUE   BKA     22
CONECT      O3     1 C3
CONECT      C3     3 O3   C2   C4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    BKA             22
HETNAM     BKA 3-oxoheptanoic acid
FORMUL      BKA    C7 H12 O3

RESIDUE   BKC     73
CONECT      O3     2 C13  C21
CONECT      C3     4 C2   C4   H1   H2
CONECT      C2     4 C3   C1   C22  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      O1     2 C19  H7
CONECT      O2     1 C19
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 O3   C12  C14  H20
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H23  H24  H25
CONECT      C19    3 O1   O2   C17
CONECT      C20    4 C14  H26  H27  H28
CONECT      C21    4 O3   H29  H30  H31
CONECT      C22    3 C2   C23  H32
CONECT      C23    3 C22  C24  H33
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H34
CONECT      C26    3 C25  O4   O5
CONECT      O4     1 C26
CONECT      O5     2 C26  H35
CONECT      C27    4 C24  C28  H36  H37
CONECT      C28    3 C27  O6   O7
CONECT      O6     1 C28
CONECT      O7     2 C28  H38
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 O1
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C25
CONECT      H35    1 O5
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 O7
END   
HET    BKC             73
HETSYN     BKC Bongkrek acid
HETNAM     BKC Bongkrekic acid
FORMUL      BKC    C28 H38 O7

RESIDUE   BKD     47
CONECT      C14    4 C13  C15  H1   H2
CONECT      C5     4 C6   N4   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C9   C26
CONECT      C9     3 C8   C16  N10
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C14  C12  C15  H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C15    4 C14  C13  H13  H14
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C2     3 C1   N4   O3
CONECT      C20    3 C19  C21  N24
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  N24  H19
CONECT      C26    4 C8   N4   H20  H21
CONECT      N10    2 C9   N11
CONECT      N11    3 C7   C12  N10
CONECT      N24    3 C20  C23  H25
CONECT      N4     3 C5   C2   C26
CONECT      O3     1 C2
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H25    1 N24
END   
HET    BKD             47
HETNAM     BKD 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetr
HETNAM   2 BKD ahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
FORMUL      BKD    C20 H22 N4 O1

RESIDUE   BKE     39
CONECT      C      4 O    H    HA   HB
CONECT      N      3 C4   C7   C10
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   C6
CONECT      N1     2 C10  C11
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C11  C12  HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 N    N1   C9
CONECT      C11    3 N1   N2   H11
CONECT      C12    3 O1   N2   C9
CONECT      C13    3 C8   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    BKE             39
HETNAM     BKE 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3
HETNAM   2 BKE -d]pyrimidin-4-one
FORMUL      BKE    C19 H15 N3 O2

RESIDUE   BKF     87
CONECT      C10    4 C08  C11 H101 H102
CONECT      C13    4 C12 H133 H132 H131
CONECT      C15    4 C14  C16  C33 H151
CONECT      C21    4 C22  N20  C31  O32
CONECT      C22    4 C21  C23  O29 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C28  C25  C27
CONECT      C28    4 C26 H283 H282 H281
CONECT      C01    3 C02  C06  CL4
CONECT      C02    3 C01  C03  O42
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C27
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  C08  C41
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      C11    4 C10  C12  O35 H111
CONECT      C12    4 C13  C11  C14  O34
CONECT      C14    4 C15  C12  O34 H141
CONECT      C16    4 C15  O17  C31 H161
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18 H201
CONECT      C23    3 C22  C24  H3
CONECT      C25    3 C24  C26 H251
CONECT      C27    4 C26  C04 H272 H271
CONECT      O29    2 C22  C30
CONECT      C30    4 O29 H302 H303 H301
CONECT      C31    4 C21  C16 H312 H311
CONECT      O32    2 C21 H321
CONECT      C33    4 C15 H333 H331 H332
CONECT      O34    2 C12  C14
CONECT      O35    2 C11  C36
CONECT      C36    3 O35  O37  C38
CONECT      O37    1 C36
CONECT      C38    4 C36  C39  C40 H381
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H403 H401 H402
CONECT      C41    4 N07 H411 H413 H412
CONECT      O42    2 C02  C43
CONECT      C43    4 O42 H431 H433 H432
CONECT      CL4    1 C01
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H201    1 N20
CONECT      H3     1 C23
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H333    1 C33
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H403    1 C40
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H413    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H433    1 C43
CONECT     H432    1 C43
END   
HET    BKF             87
HETNAM     BKF (1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-1
HETNAM   2 BKF 2,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dio
HETNAM   3 BKF xa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa
HETNAM   4 BKF -10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate
FORMUL      BKF    C32 H43 Cl1 N2 O9

RESIDUE   BKH     49
CONECT      C15    3 C14  C16  H15
CONECT      C14    3 C15  C19  CL
CONECT      C13    3 C12  C10  F2
CONECT      C12    3 C13  C11  F1
CONECT      C11    3 C12  C9   F
CONECT      C10    3 C13  C8   H10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C11  C8   H9
CONECT      C6     3 N    C7   H6
CONECT      C5     4 C2   O3   H51  H52
CONECT      N1     2 N    N2
CONECT      C2     4 C5   O2   C    H2
CONECT      C3     4 C4   O1   C1   H3
CONECT      O3     2 C5   HO3
CONECT      C4     4 C3   S    O2   H4
CONECT      CL1    1 C19
CONECT      C19    3 C14  CL1  C18
CONECT      CL     1 C14
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  S
CONECT      C16    3 C15  C17  H16
CONECT      S      2 C4   C17
CONECT      O2     2 C2   C4
CONECT      C      4 C2   O    C1   HXT
CONECT      O      2 C    HO
CONECT      O1     2 C3   HO1
CONECT      C1     4 C3   C    N    H1
CONECT      N      3 C6   N1   C1
CONECT      C7     3 C8   C6   N2
CONECT      N2     2 N1   C7
CONECT      F2     1 C13
CONECT      F1     1 C12
CONECT      F      1 C11
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      HXT    1 C
CONECT      HO     1 O
CONECT      HO1    1 O1
CONECT      H1     1 C1
END   
HET    BKH             49
HETNAM     BKH (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)s
HETNAM   2 BKH ulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)ph
HETNAM   3 BKH enyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
FORMUL      BKH    C20 H16 Cl2 F3 N3 O4 S1

RESIDUE   BKI     35
CONECT      C      3 C1   C5   H
CONECT      N      3 C3   C6   C9
CONECT      O      1 C11
CONECT      BR     1 C15
CONECT      C1     3 C    C2   H1
CONECT      N1     2 C9   C10
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C10  C11  HN2
CONECT      C3     3 N    C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 N    C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 N    N1   C8
CONECT      C10    3 N1   N2   H10
CONECT      C11    3 O    N2   C8
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 BR   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    BKI             35
HETNAM     BKI 5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d
HETNAM   2 BKI ]pyrimidin-4-one
FORMUL      BKI    C18 H12 Br1 N3 O1

RESIDUE   BKJ     62
CONECT      C14    4 C13  O15  H1   H2
CONECT      C5     4 C6   N4   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C9   C34
CONECT      C9     3 C8   C18  N10
CONECT      C12    4 C13  C17  N11  H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C16    4 C17  O15  H13  H14
CONECT      C17    4 C12  C16  H15  H16
CONECT      C18    3 C9   C19  C23
CONECT      C19    3 C18  C20  H17
CONECT      C2     3 C1   N4   O3
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 C23  N25  H20
CONECT      C26    3 C27  C28  N25
CONECT      C27    3 C22  C26  H21
CONECT      C28    3 C26  C29  C32
CONECT      C29    3 C28  N30  H22
CONECT      C32    3 C28  N31  H23
CONECT      C33    4 N31  H24  H25  H26
CONECT      C34    4 C8   N4   H27  H28
CONECT      N10    2 C9   N11
CONECT      N11    3 C7   C12  N10
CONECT      N25    2 C24  C26
CONECT      N30    2 C29  N31
CONECT      N31    3 C32  C33  N30
CONECT      N4     3 C5   C2   C34
CONECT      O15    2 C14  C16
CONECT      O3     1 C2
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
END   
HET    BKJ             62
HETNAM     BKJ 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(
HETNAM   2 BKJ oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin
HETNAM   3 BKJ -5-yl}ethan-1-one
FORMUL      BKJ    C26 H28 N6 O2

RESIDUE   BKK     49
CONECT      C1     4 C3   C    N    H1
CONECT      C2     4 C5   O2   C    H2
CONECT      C3     4 C1   C4   O1   H3
CONECT      C4     4 C3   S    O2   H4
CONECT      C5     4 C2   O3   H5   H6
CONECT      C6     3 C7   N    H7
CONECT      C10    3 C13  C8   H8
CONECT      C11    3 C12  C9   F
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C10  C12  F2
CONECT      C14    3 C15  C19  H9
CONECT      C15    3 C14  C16  H10
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C10  C7   C9
CONECT      C9     3 C11  C8   H11
CONECT      CL     1 C19
CONECT      C19    3 C14  CL   C18
CONECT      C18    3 C19  C17  H12
CONECT      C17    3 C18  C16  S
CONECT      C16    3 C15  C17  H13
CONECT      S      2 C4   C17
CONECT      O2     2 C2   C4
CONECT      O3     2 C5   H14
CONECT      C      4 C1   C2   O    H15
CONECT      O      2 C    H16
CONECT      O1     2 C3   H17
CONECT      N      3 C1   C6   N1
CONECT      N2     2 C7   N1
CONECT      N1     2 N    N2
CONECT      F2     1 C13
CONECT      F1     1 C12
CONECT      F      1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C9
CONECT      H12    1 C18
CONECT      H13    1 C16
CONECT      H14    1 O3
CONECT      H15    1 C
CONECT      H16    1 O
CONECT      H17    1 O1
END   
HET    BKK             49
HETNAM     BKK (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfa
HETNAM   2 BKK nyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl
HETNAM   3 BKK ]-1,2,3-triazol-1-yl]oxane-3,5-diol
FORMUL      BKK    C20 H17 Cl1 F3 N3 O4 S1

RESIDUE   BKL     76
CONECT      C10    4 C08  C11 H101 H102
CONECT      C13    4 C12 H132 H133 H131
CONECT      C15    4 C14  C16  C33 H151
CONECT      C21    4 C22  N20  C31  O32
CONECT      C22    4 C21  C23  O29 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C28  C25  C27
CONECT      C28    4 C26 H282 H283 H281
CONECT      C01    3 C02  C06  CL3
CONECT      C02    3 C01  C03  O37
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C27
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  C08  C36
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      C11    4 C10  C12  O35 H111
CONECT      C12    4 C13  C11  C14  O34
CONECT      C14    4 C15  C12  O34 H141
CONECT      C16    4 C15  O17  C31 H161
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18 H201
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    4 C26  C04 H272 H271
CONECT      O29    2 C22  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      C31    4 C21  C16 H312 H311
CONECT      O32    2 C21 H321
CONECT      C33    4 C15 H333 H332 H331
CONECT      O34    2 C12  C14
CONECT      O35    2 C11 H351
CONECT      C36    4 N07 H362 H363 H361
CONECT      O37    2 C02  C38
CONECT      C38    4 O37 H381 H383 H382
CONECT      CL3    1 C01
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H281    1 C28
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H201    1 N20
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H351    1 O35
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H383    1 C38
CONECT     H382    1 C38
END   
HET    BKL             76
HETNAM     BKL (1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydro
HETNAM   2 BKL xy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22
HETNAM   3 BKL -diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26)
HETNAM   4 BKL ,11,13,16,18-pentaene-8,23-dione
FORMUL      BKL    C28 H37 Cl1 N2 O8

RESIDUE   BKM     96
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C43
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C07  O06
CONECT      C07    4 C05  C08  H5   H6
CONECT      C08    4 C07  C09  C10  H7
CONECT      C09    4 C08  H8   H9   H10
CONECT      C10    4 C08  C11  H11  H12
CONECT      C11    4 C10  C12  C13  H13
CONECT      C12    4 C11  H14  H15  H16
CONECT      C13    4 C11  C14  H17  H18
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  C17  O16  H21
CONECT      C17    4 C15  C18  C19  H22
CONECT      C18    4 C17  H23  H24  H25
CONECT      C19    3 C17  C21  O20
CONECT      C21    4 C19  C22  H26  H27
CONECT      C22    4 C21  C24  O23  H28
CONECT      C24    4 C22  C25  C26  H29
CONECT      C25    4 C24  H30  H31  H32
CONECT      C26    4 C24  C27  O28  H33
CONECT      C27    4 C26  H34  H35  H36
CONECT      C29    3 C31  O28  O30
CONECT      C31    4 C29  C32  H37  H38
CONECT      C32    4 C31  C34  O33  H39
CONECT      C34    3 C32  C35  C38
CONECT      C35    3 C34  O36  O37
CONECT      C38    3 C34  C39  C40
CONECT      C39    4 C38  H40  H41  H42
CONECT      C40    3 C38  O41  O42
CONECT      C43    4 C03  C44  H43  H44
CONECT      C44    4 C43  H45  H46  H47
CONECT      O06    1 C05
CONECT      O16    2 C15  H48
CONECT      O20    1 C19
CONECT      O23    2 C22  H49
CONECT      O28    2 C26  C29
CONECT      O30    1 C29
CONECT      O33    2 C32  H50
CONECT      O36    2 C35  H51
CONECT      O37    1 C35
CONECT      O41    2 C40  H52
CONECT      O42    1 C40
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 C39
CONECT      H43    1 C43
CONECT      H44    1 C43
CONECT      H45    1 C44
CONECT      H46    1 C44
CONECT      H47    1 C44
CONECT      H48    1 O16
CONECT      H49    1 O23
CONECT      H50    1 O33
CONECT      H51    1 O36
CONECT      H52    1 O41
END   
HET    BKM             96
HETSYN     BKM Tautomycetin diacid form
HETNAM     BKM (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-
HETNAM   2 BKM 4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-
HETNAM   3 BKM 16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut
HETNAM   4 BKM -2-enedioic acid
FORMUL      BKM    C33 H52 O11

RESIDUE   BKN     25
CONECT      CAA    4 CAE  H1   H2   H3
CONECT      CAE    4 CAA  OAI  H4   H5
CONECT      OAI    2 CAE  CAK
CONECT      CAK    3 OAI  OAD  CAH
CONECT      OAD    1 CAK
CONECT      CAH    4 CAK  CAF  H6   H7
CONECT      CAF    4 CAH  CAG  H8   H9
CONECT      CAG    4 CAF  CAJ  H10  H11
CONECT      CAJ    3 CAG  OAC  CAB
CONECT      OAC    1 CAJ
CONECT      CAB    4 CAJ  H12  H13  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAB
END   
HET    BKN             25
HETNAM     BKN ethyl 5-oxohexanoate
FORMUL      BKN    C8 H14 O3

RESIDUE   BKO     63
CONECT      C10    4 C15  C06  H1   H2
CONECT      C13    4 N07  S17  H3   H24
CONECT      C15    4 C10  C18  H4   H5
CONECT      C20    3 C21  C22  O19
CONECT      C21    3 C20  C24  C23
CONECT      C22    3 C20  C25  H6
CONECT      C24    3 C21  C27  H7
CONECT      C26    3 C28  C23  H8
CONECT      C28    3 C26  C29  C30
CONECT      C01    4 C03  C04  N02  H27
CONECT      C03    3 C01  N07  O08
CONECT      C04    4 C01  C09  H9   H28
CONECT      C05    4 C09  N02  H10  H29
CONECT      C06    3 C10  N02  O11
CONECT      C09    4 C04  C05  O14  H30
CONECT      C12    4 C16  N07  H11  H25
CONECT      C16    4 C12  S17  H12  H26
CONECT      C18    4 C15  O19  H13  H14
CONECT      C23    3 C21  C26  H15
CONECT      C25    3 C22  C27  H16
CONECT      C27    3 C24  C25  H17
CONECT      C29    3 C28  C31  H18
CONECT      C30    3 C28  C32  H19
CONECT      C31    3 C29  C33  H20
CONECT      C32    3 C30  C33  H21
CONECT      C33    3 C31  C32  H22
CONECT      N02    3 C01  C05  C06
CONECT      N07    3 C13  C03  C12
CONECT      O08    1 C03
CONECT      O11    1 C06
CONECT      O14    2 C09  H23
CONECT      O19    2 C20  C18
CONECT      S17    2 C13  C16
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 O14
CONECT      H26    1 C16
CONECT      H25    1 C12
CONECT      H24    1 C13
CONECT      H28    1 C04
CONECT      H29    1 C05
CONECT      H27    1 C01
CONECT      H30    1 C09
END   
HET    BKO             63
HETNAM     BKO 1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidi
HETNAM   2 BKO n-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-on
HETNAM   3 BKO e
FORMUL      BKO    C26 H30 N2 O4 S1

RESIDUE   BKP     53
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H1
CONECT      O3B    2 PB   PG
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N9   H10
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H11
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H12  H13
CONECT      N3     3 C2   C4   H14
CONECT      C4     3 N9   C5   N3
CONECT      PD     4 O3G  O4A  O4B  O4G
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H15
CONECT      O2G    1 PG
CONECT      O3G    2 PD   PG
CONECT      O4A    1 PD
CONECT      O4B    2 PD   H16
CONECT      O4G    2 PD   H17
xxCONECT      H1     1 O2B
xxCONECT      H2     1 O2A
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C8
CONECT      H12    1 N2
CONECT      H13    1 N2
CONECT      H14    1 N3
xxCONECT      H15    1 O1G
xxCONECT      H16    1 O4B
xxCONECT      H17    1 O4G
END   
HET    BKP             53
HETNAM     BKP 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonoox
HETNAM   2 BKP y)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
FORMUL      BKP    C10 H17 N5 O17 P4

RESIDUE   BKQ     22
CONECT      CAA    4 CAE  H1   H2   H3
CONECT      CAE    4 CAA  OAH  H4   H5
CONECT      OAH    2 CAE  CAJ
CONECT      CAJ    3 OAH  OAD  CAG
CONECT      OAD    1 CAJ
CONECT      CAG    4 CAJ  CAF  H6   H7
CONECT      CAF    4 CAG  CAI  H8   H9
CONECT      CAI    3 CAF  OAC  CAB
CONECT      OAC    1 CAI
CONECT      CAB    4 CAI  H10  H11  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
END   
HET    BKQ             22
HETNAM     BKQ ethyl levulinate
FORMUL      BKQ    C7 H12 O3

RESIDUE   BKR    108
CONECT      O14    1 C30
CONECT      C30    3 O14  C31  N1
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H1
CONECT      C35    3 C36  C34  H2
CONECT      C34    3 C35  C33  H3
CONECT      C33    3 C34  C32  H4
CONECT      C32    3 C31  C33  H5
CONECT      N1     3 C30  C29  H6
CONECT      C29    4 N1   C37  C28  H7
CONECT      C37    3 C29  C42  C38
CONECT      C42    3 C37  C41  H8
CONECT      C41    3 C42  C40  H9
CONECT      C40    3 C41  C39  H10
CONECT      C39    3 C40  C38  H11
CONECT      C38    3 C37  C39  H12
CONECT      C28    4 C29  O13  C27  H13
CONECT      O13    2 C28  H14
CONECT      C27    3 C28  O12  O11
CONECT      O12    1 C27
CONECT      O11    2 C27  C26
CONECT      C26    4 O11  C43  C25  H15
CONECT      C43    4 C26  C1   H16  H17
CONECT      C25    3 C26  C44  C24
CONECT      C44    4 C25  H19  H20  H21
CONECT      C24    3 C25  C45  C21
CONECT      C45    4 C24  C47  C46  C1
CONECT      C47    4 C45  H23  H24  H25
CONECT      C46    4 C45  H26  H27  H28
CONECT      C1     4 C43  C45  O1   C2
CONECT      O1     2 C1   H29
CONECT      C21    4 C24  O9   C20  H30
CONECT      O9     2 C21  H31
CONECT      C20    3 C21  O8   C18
CONECT      O8     1 C20
CONECT      C18    4 C20  C19  C17  C10
CONECT      C19    4 C18  H32  H33  H34
CONECT      C17    4 C18  O7   C16  H35
CONECT      O7     2 C17  H36
CONECT      C16    4 C17  C15  H37  H38
CONECT      C15    4 C16  O6   C11  H39
CONECT      O6     2 C15  C14
CONECT      C14    4 O6   C11  H40  H41
CONECT      C11    4 C15  C14  O4   C10
CONECT      O4     2 C11  C12
CONECT      C12    3 O4   C13  O5
CONECT      C13    4 C12  H42  H43  H44
CONECT      O5     1 C12
CONECT      C10    4 C18  C11  C2   H45
CONECT      C2     4 C1   C10  O2   H46
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H47
CONECT      C8     3 C9   C7   H48
CONECT      C7     3 C8   C6   H49
CONECT      C6     3 C7   C5   H50
CONECT      C5     3 C4   C6   H51
CONECT      H1     1 C36
CONECT      H2     1 C35
CONECT      H3     1 C34
CONECT      H4     1 C33
CONECT      H5     1 C32
CONECT      H6     1 N1
CONECT      H7     1 C29
CONECT      H8     1 C42
CONECT      H9     1 C41
CONECT      H10    1 C40
CONECT      H11    1 C39
CONECT      H12    1 C38
CONECT      H13    1 C28
CONECT      H14    1 O13
CONECT      H15    1 C26
CONECT      H16    1 C43
CONECT      H17    1 C43
CONECT      H19    1 C44
CONECT      H20    1 C44
CONECT      H21    1 C44
CONECT      H23    1 C47
CONECT      H24    1 C47
CONECT      H25    1 C47
CONECT      H26    1 C46
CONECT      H27    1 C46
CONECT      H28    1 C46
CONECT      H29    1 O1
CONECT      H30    1 C21
CONECT      H31    1 O9
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C17
CONECT      H36    1 O7
CONECT      H37    1 C16
CONECT      H38    1 C16
CONECT      H39    1 C15
CONECT      H40    1 C14
CONECT      H41    1 C14
CONECT      H42    1 C13
CONECT      H43    1 C13
CONECT      H44    1 C13
CONECT      H45    1 C10
CONECT      H46    1 C2
CONECT      H47    1 C9
CONECT      H48    1 C8
CONECT      H49    1 C7
CONECT      H50    1 C6
CONECT      H51    1 C5
END   
HET    BKR            108
HETNAM     BKR Deacetyltaxol
FORMUL      BKR    C45 H49 N1 O13

RESIDUE   BKS     35
CONECT      C      3 C1   C5   H
CONECT      N      3 C3   C6   C9
CONECT      O      1 C11
CONECT      CL     1 C15
CONECT      C1     3 C    C2   H1
CONECT      N1     2 C9   C10
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C10  C11  HN2
CONECT      C3     3 N    C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 N    C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 N    N1   C8
CONECT      C10    3 N1   N2   H10
CONECT      C11    3 O    N2   C8
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 CL   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    BKS             35
HETNAM     BKS 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-
HETNAM   2 BKS d]pyrimidin-4-one
FORMUL      BKS    C18 H12 Cl1 N3 O1

RESIDUE   BKU    108
CONECT      C10    3 C11  C18  C09
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  O13  C15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H143 H142 H141
CONECT      C15    3 C12  C17  CL1
CONECT      C17    3 C15  C18  N19
CONECT      C18    3 C10  C17 H181
CONECT      C20    4 N19 H203 H201 H202
CONECT      C01    4 O02 H011 H013 H012
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  C49 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07 H081 H083 H082
CONECT      C09    4 C10  C07 H091 H092
CONECT      CL1    1 C15
CONECT      N19    3 C17  C20  C21
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H232 H231
CONECT      C24    4 C23  O25  C41 H241
CONECT      O25    2 C24  C26
CONECT      C26    3 O25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  N30 H281
CONECT      C29    4 C28 H293 H292 H291
CONECT      N30    3 C28  C31  C32
CONECT      C31    4 N30 H311 H313 H312
CONECT      C32    3 N30  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C35 H342 H341
CONECT      C35    4 C34  C36  C37  S38
CONECT      C36    4 C35 H363 H362 H361
CONECT      C37    4 C35 H372 H371 H373
CONECT      S38    2 C35  S39
CONECT      S39    2 S38  C40
CONECT      C40    4 S39 H402 H401 H403
CONECT      C41    4 C24  C42  O43  C44
CONECT      C42    4 C41 H422 H423 H421
CONECT      O43    2 C41  C44
CONECT      C44    4 C41  O43  C45 H441
CONECT      C45    4 C44  C46  C47 H451
CONECT      C46    4 C45 H463 H461 H462
CONECT      C47    4 C45  C48  O54 H471
CONECT      C48    4 C47  C49 H482 H481
CONECT      C49    4 C03  C48  O50  N51
CONECT      O50    2 C49 H501
CONECT      N51    3 C49  C52 H511
CONECT      C52    3 N51  O53  O54
CONECT      O53    1 C52
CONECT      O54    2 C47  C52
CONECT     H111    1 C11
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H373    1 C37
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H403    1 C40
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H421    1 C42
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H463    1 C46
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H482    1 C48
CONECT     H481    1 C48
CONECT     H501    1 O50
CONECT     H511    1 N51
END   
HET    BKU            108
HETNAM     BKU (1S,2S,3S,5R,6S,16E,18E,20S,21R)-11-chloro-21-hydroxy-1
HETNAM   2 BKU 2,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dio
HETNAM   3 BKU xa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa
HETNAM   4 BKU -10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-methy
HETNAM   5 BKU l-3-(methyldisulfanyl)butanoyl]amino}propanoate (non-pr
HETNAM   6 BKU eferred name)
FORMUL      BKU    C38 H54 Cl1 N3 O10 S2

RESIDUE   BKV     35
CONECT      C      3 C1   C5   H
CONECT      N      3 C7   C8   C12
CONECT      O      1 C10
CONECT      BR     1 C15
CONECT      C1     3 C    C2   H1
CONECT      N1     3 C10  C11  HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C8   C11
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C3   C7   C9
CONECT      C7     3 N    C6   H7
CONECT      C8     3 N    N2   C9
CONECT      C9     3 C6   C8   C10
CONECT      C10    3 O    N1   C9
CONECT      C11    3 N1   N2   H11
CONECT      C12    3 N    C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 BR   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    BKV             35
HETNAM     BKV 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d
HETNAM   2 BKV ]pyrimidin-4-one
FORMUL      BKV    C18 H12 Br1 N3 O1

RESIDUE   BKW     45
CONECT      OP3    2 CZ   H1
CONECT      CZ     3 OP3  OP2  C34
CONECT      OP2    1 CZ
CONECT      C34    4 CZ   C29  H2   H3
CONECT      C29    3 C34  C30  C28
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C32  H5
CONECT      C32    3 C31  C33  H6
CONECT      C33    3 C32  C28  H7
CONECT      C28    3 C29  C33  S1
CONECT      S1     4 C28  OS1  OS2  C1
CONECT      OS1    1 S1
CONECT      OS2    1 S1
CONECT      C1     3 S1   C6   C2
CONECT      C6     3 C1   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C11  O13  C9
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  H14  H15  H16
CONECT      C9     3 C10  C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      H1     1 OP3
CONECT      H2     1 C34
CONECT      H3     1 C34
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C33
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C9
CONECT      H18    1 C8
END   
HET    BKW             45
HETNAM     BKW 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic
HETNAM   2 BKW  acid
FORMUL      BKW    C21 H18 O5 S1

RESIDUE   BKX    102
CONECT      C10    3 C09  C11  C18
CONECT      C15    3 C17  C12  CL1
CONECT      C17    3 C15  C18  N19
CONECT      C20    4 N19 H202 H201 H203
CONECT      C21    3 N19  O22  C23
CONECT      C24    4 C23  O25  C39 H241
CONECT      C26    3 C28  O25  O27
CONECT      C28    4 C26  C29  N30 H281
CONECT      C01    4 O02 H012 H013 H011
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  C47 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07 H081 H082 H083
CONECT      C09    4 C10  C07 H091 H092
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C15  C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      CL1    1 C15
CONECT      C18    3 C10  C17 H181
CONECT      N19    3 C17  C20  C21
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H232 H231
CONECT      O25    2 C24  C26
CONECT      O27    1 C26
CONECT      C29    4 C28 H293 H291 H292
CONECT      N30    3 C28  C31  C32
CONECT      C31    4 N30 H312 H313 H311
CONECT      C32    3 N30  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C34  S36 H351 H352
CONECT      S36    2 C35  S37
CONECT      S37    2 S36  C38
CONECT      C38    4 S37 H382 H381 H383
CONECT      C39    4 C24  C40  O41  C42
CONECT      C40    4 C39 H401 H402 H403
CONECT      O41    2 C39  C42
CONECT      C42    4 C39  O41  C43 H421
CONECT      C43    4 C42  C44  C45 H431
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46  O52 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C03  C46  O48  N49
CONECT      O48    2 C47 H481
CONECT      N49    3 C47  C50 H491
CONECT      C50    3 N49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C45  C50
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H181    1 C18
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H293    1 C29
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H383    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H481    1 O48
CONECT     H491    1 N49
END   
HET    BKX            102
HETNAM     BKX (1S,2R,3R,5R,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-1
HETNAM   2 BKX 2,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dio
HETNAM   3 BKX xa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa
HETNAM   4 BKX -10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(meth
HETNAM   5 BKX yldisulfanyl)propanoyl]amino}propanoate (non-preferred 
HETNAM   6 BKX name)
FORMUL      BKX    C36 H50 Cl1 N3 O10 S2

RESIDUE   BKY     45
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C4   O2   H5   H6
CONECT      C8     3 C9   C13  O2
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C8   C12  C14
CONECT      C      3 C1   O    O1
CONECT      O      1 C
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C15  C18  O4
CONECT      C20    3 C18  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C17  C22  H15
CONECT      O1     2 C    H16
CONECT      O2     2 C7   C8
CONECT      O3     1 C16
CONECT      O4     1 C19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 O1
END   
HET    BKY             45
HETNAM     BKY 4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl
HETNAM   2 BKY ]phenoxy}methyl)benzoic acid
FORMUL      BKY    C24 H16 O5

RESIDUE   BKZ     24
CONECT      C01    4 C02  H1   H2   H12
CONECT      C02    3 C01  C04  O03
CONECT      C04    4 C02  C05  H3   H4
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C11  O10
CONECT      C11    3 C09  C12  H9
CONECT      C12    3 C06  C11  H10
CONECT      O03    1 C02
CONECT      O10    2 C09  H11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 O10
CONECT      H12    1 C01
END   
HET    BKZ             24
HETNAM     BKZ 4-(4-hydroxyphenyl)butan-2-one
FORMUL      BKZ    C10 H12 O2

RESIDUE   BL0     23
CONECT      CA1    4 NA1  HA1 HA1A HA1B
CONECT      NA1    3 CA1  CA2  CA3
CONECT      CA2    4 NA1  HA2 HA2A HA2B
CONECT      CA3    3 NA1  SA1  NA2
CONECT      SA1    2 CA3  CA4
CONECT      NA2    2 CA3  NA3
CONECT      NA3    2 NA2  CA4
CONECT      CA4    3 SA1  NA3  CA5
CONECT      CA5    4 CA4  SA2  HA5 HA5A
CONECT      SA2    4 CA5  OA1  NA4  OA2
CONECT      OA1    1 SA2
CONECT      NA4    3 SA2 HNA4 HNAA
CONECT      OA2    1 SA2
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT     HA1B    1 CA1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT     HA2B    1 CA2
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HNA4    1 NA4
CONECT     HNAA    1 NA4
END   
HET    BL0             23
HETSYN     BL0 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonam
HETSYN   2 BL0 ide
HETNAM     BL0 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfo
HETNAM   2 BL0 namide
FORMUL      BL0    C5 H10 N4 O2 S2

RESIDUE   BL1     40
CONECT      OAW    1 SAX
CONECT      SAX    4 OAW  NAS  OAV  CAO
CONECT      NAS    3 SAX H1AS H2AS
CONECT      OAV    1 SAX
CONECT      CAO    3 SAX  CAM  CAJ
CONECT      CAM    3 CAO  CAL  HAM
CONECT      CAJ    3 CAO CLAQ  CAC
CONECT     CLAQ    1 CAJ
CONECT      CAC    3 CAJ  CAN  HAC
CONECT      CAN    3 CAC  CAL  HAN
CONECT      CAL    3 CAM  CAN  CAK
CONECT      CAK    3 CAL  OAU  NAR
CONECT      OAU    1 CAK
CONECT      NAR    3 CAK  NAT HNAR
CONECT      NAT    3 NAR  CAI  CAA
CONECT      CAI    4 NAT  CAP  CAF  HAI
CONECT      CAP    4 CAI H1AP H2AP H3AP
CONECT      CAA    3 NAT  CAB  CAD
CONECT      CAB    3 CAA  CAF  CAE
CONECT      CAF    4 CAI  CAB H1AF H2AF
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAH    3 CAD  CAG  HAH
CONECT      CAG    3 CAH  CAE  HAG
CONECT      CAE    3 CAB  CAG  HAE
CONECT     H1AS    1 NAS
CONECT     H2AS    1 NAS
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT      HAN    1 CAN
CONECT     HNAR    1 NAR
CONECT      HAI    1 CAI
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     H3AP    1 CAP
CONECT     H1AF    1 CAF
CONECT     H2AF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    BL1             40
HETSYN     BL1 Indapamide
HETNAM     BL1 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-
HETNAM   2 BL1 sulfamoylbenzamide
FORMUL      BL1    C16 H16 Cl1 N3 O3 S1

RESIDUE   BL2     37
CONECT      O1     1 CX
CONECT      CX     3 O1   O2   N
CONECT      O2     2 CX   CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H1   H2   H3
CONECT      C2     4 CT   H4   H5   H6
CONECT      C3     4 CT   H7   H8   H9
CONECT      N      3 CX   CA   H10
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H12  H13
CONECT      CG     4 CB   CD1  CD2  H14
CONECT      CD1    4 CG   H15  H16  H17
CONECT      CD2    4 CG   H18  H19  H20
CONECT      OXT    2 C    H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CG
CONECT      H15    1 CD1
CONECT      H16    1 CD1
CONECT      H17    1 CD1
CONECT      H18    1 CD2
CONECT      H19    1 CD2
CONECT      H20    1 CD2
CONECT      H21    1 OXT
END   
HET    BL2             37
HETNAM     BL2 N-(tert-butoxycarbonyl)-L-leucine
FORMUL      BL2    C11 H21 N1 O4

RESIDUE   BL3     77
CONECT      NA     3 C1A  C4A  HNA
CONECT      NB     3 C1B  C4B  HNB
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HNC
CONECT      OC     1 C1C
CONECT      ND     2 C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 CGA HO1A
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   OC   C2C
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CAB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CGD HO2D
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CMB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   OB   C3B
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C2B  CBB  HAB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    3 CAB  HBB HBBA
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C3B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      HNA    1 NA
CONECT      HNB    1 NB
CONECT      HNC    1 NC
CONECT     HO1A    1 O1A
CONECT     HO2D    1 O2D
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    BL3             77
HETSYN     BL3 BILIVERDIN XIII ALPHA
HETNAM     BL3 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy
HETNAM   2 BL3 l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid
HETNAM   3 BL3 ene]methy l]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-
HETNAM   4 BL3 ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      BL3    C33 H34 N4 O6

RESIDUE   BL4     38
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C5
CONECT      C3     4 C4   O1   C2   C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   C12  C11
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C11    3 C3   N1   N2
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C5   C9
CONECT      C5     3 C4   C10  C6
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   C18
CONECT      C18    4 C6   H18 H18A H18B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    BL4             38
HETSYN     BL4 S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-p
HETSYN   2 BL4 yrrolo[2,3-b]quinolin-4-one
HETNAM     BL4 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-
HETNAM   2 BL4 4H-pyrrolo[2,3-b]quinolin-4-one
FORMUL      BL4    C18 H16 N2 O2

RESIDUE   BL5    112
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  N16  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14 H151 H152
CONECT      N16    3 C10  C17  H16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C19  N25 H241 H242
CONECT      N25    3 C24  N26  H25
CONECT      N26    3 N25  C27  H26
CONECT      C27    4 N26  C32 H271 H272
CONECT      C32    4 C27  C31  C34  H32
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29 H281 H282 H283
CONECT      C34    3 C32  O33  N35
CONECT      O33    1 C34
CONECT      N35    3 C34  C41  H35
CONECT      C41    4 N35  C40  C43  H41
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37 H361 H362
CONECT      C43    3 C41  O42  N44
CONECT      O42    1 C43
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 N44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H35    1 N35
CONECT      H41    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT      H44    1 N44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    BL5            112
HETNAM     BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HE
HETNAM   2 BL5 XYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCAR
HETNAM   3 BL5 BAMOYL-PENTYL)-AMIDE
FORMUL      BL5    C38 H62 N8 O4

RESIDUE   BL6     38
CONECT      C5     3 C4   C6   C10
CONECT      C4     3 C5   C3   O2
CONECT      C3     4 C4   C2   C11  O1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C18  C7
CONECT      C10    3 C5   N2   C9
CONECT      C11    3 C3   N1   N2
CONECT      C12    3 C13  C17  N1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C17    3 C12  C16  H17
CONECT      O2     1 C4
CONECT      O1     2 C3   HO1
CONECT      N1     3 C1   C11  C12
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N2     2 C10  C11
CONECT      C9     3 C8   C10  H9
CONECT      C18    4 C8   H18 H18A H18B
CONECT      C7     3 C6   C8   H7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H7     1 C7
END   
HET    BL6             38
HETSYN     BL6 S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-p
HETSYN   2 BL6 yrrolo[2,3-b]quinolin-4-one
HETNAM     BL6 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-
HETNAM   2 BL6 4H-pyrrolo[2,3-b]quinolin-4-one
FORMUL      BL6    C18 H16 N2 O2

RESIDUE   BL7     35
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C5
CONECT      C3     4 C4   O1   C2   C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   C12  C11
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C11    3 C3   N1   N2
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C5   C9
CONECT      C5     3 C4   C10  C6
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    BL7             35
HETSYN     BL7 (S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrro
HETSYN   2 BL7 l[2,3-B]quinolin-4-one
HETNAM     BL7 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrol
HETNAM   2 BL7 o[2,3-b]quinolin-4-one
FORMUL      BL7    C17 H14 N2 O2

RESIDUE   BL8     79
CONECT      O2D    2 CGD  H1
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    1 CGD
CONECT      CBD    4 CGD  CAD  H2   H3
CONECT      CAD    4 CBD  C3D  H4   H5
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D  H6   H7   H8
CONECT      C1D    3 C2D  CHD  ND
CONECT      CHD    3 C1D  C4C  H9
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H11
CONECT      CAC    3 C3C  CBC  H12
CONECT      CBC    3 CAC  H14  H15
CONECT      C2C    4 C3C  CMC  C1C  H17
CONECT      CMC    4 C2C  H18  H19  H20
CONECT      C1C    3 C2C  OC   NC
CONECT      OC     1 C1C
CONECT      NC     3 C4C  C1C  H10
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     2 C1D  C4D
CONECT      CHA    3 C4D  C1A  H22
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  H24  H25
CONECT      CBA    4 CAA  CGA  H26  H27
CONECT      CGA    3 CBA  O2A  O1A
CONECT      O2A    1 CGA
CONECT      O1A    2 CGA  H28
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H29  H30  H31
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  H32
CONECT      CHB    3 C4A  C1B  H33
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H35  H36  H37
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB  H38
CONECT      CBB    3 CAB  H39  H40
CONECT      C4B    3 C3B  OB   NB
CONECT      OB     1 C4B
CONECT      NB     3 C1B  C4B  H13
CONECT      H1     1 O2D
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CMD
CONECT      H7     1 CMD
CONECT      H8     1 CMD
CONECT      H9     1 CHD
CONECT      H11    1 C3C
CONECT      H12    1 CAC
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H17    1 C2C
CONECT      H18    1 CMC
CONECT      H19    1 CMC
CONECT      H20    1 CMC
CONECT      H22    1 CHA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CBA
CONECT      H27    1 CBA
CONECT      H28    1 O1A
CONECT      H29    1 CMA
CONECT      H30    1 CMA
CONECT      H31    1 CMA
CONECT      H32    1 NA
CONECT      H33    1 CHB
CONECT      H35    1 CMB
CONECT      H36    1 CMB
CONECT      H37    1 CMB
CONECT      H38    1 CAB
CONECT      H39    1 CBB
CONECT      H40    1 CBB
CONECT      H10    1 NC
CONECT      H13    1 NB
END   
HET    BL8             79
HETNAM     BL8 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidany
HETNAM   2 BL8 lidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxop
HETNAM   3 BL8 ropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethe
HETNAM   4 BL8 nyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4
HETNAM   5 BL8 -methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      BL8    C33 H36 N4 O6

RESIDUE   BLA     77
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     3 C1A  C4A  HA
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      OB     1 C4B
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      OC     1 C1C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HA     1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    BLA             77
HETNAM     BLA BILIVERDINE IX ALPHA
FORMUL      BLA    C33 H34 N4 O6

RESIDUE   BLB    183
CONECT      NA     3 C1   HA2  HA1
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NB     3 C2   HB1  HB2
CONECT      ND     3 C4   HD2  HD1
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HF2  HF1
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33  HO2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HCB  HCC  HCA
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDB  HDC  HDA
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H2E  H2X
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  NR  H531 H532
CONECT      C54    3 NR   NS   NT
CONECT      NR     3 C53  C54  HNR
CONECT      NS     3 C54 HNS1 HNS2
CONECT      NT     3 C54 HNT1 HNT2
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70 HNQ1 HNQ2
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66 H661 H662
CONECT      HA2    1 NA
CONECT      HA1    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HD2    1 ND
CONECT      HD1    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF2    1 NF
CONECT      HF1    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT      HO2    1 OH2
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HCA    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HDA    1 CD
CONECT      HNM    1 NM
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      HNR    1 NR
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT     HO66    1 O66
CONECT     H661    1 C66
CONECT     H662    1 C66
END   
HET    BLB            183
HETNAM     BLB BLEOMYCIN B2
FORMUL      BLB    C55 H85 N20 O21 S2 1+

RESIDUE   BLD     82
CONECT      C01    4 C02  C10 H101 H201
CONECT      C02    4 C01  O02  C03  H02
CONECT      O02    2 C02 HO02
CONECT      C03    4 C02  O03  C04  H03
CONECT      O03    2 C03 HO03
CONECT      C04    4 C03  C05 H104 H204
CONECT      C05    4 C04  C06  C10  H05
CONECT      C06    3 C05  O06  O07
CONECT      O06    1 C06
CONECT      C07    4 O07  C08 H107 H207
CONECT      O07    2 C06  C07
CONECT      C08    4 C07  C09  C14  H08
CONECT      C09    4 C08  C10  C11  H09
CONECT      C10    4 C01  C05  C09  C19
CONECT      C11    4 C09  C12 H111 H211
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C08  C13  C15  H14
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H118 H218 H318
CONECT      C19    4 C10 H119 H219 H319
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H121 H221 H321
CONECT      C22    4 C20  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  O23  C24  H23
CONECT      O23    2 C23 HO23
CONECT      C24    4 C23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H126 H226 H326
CONECT      C27    4 C25 H127 H227 H327
CONECT      C28    4 C24 H128 H228 H328
CONECT     H101    1 C01
CONECT     H201    1 C01
CONECT      H02    1 C02
CONECT     HO02    1 O02
CONECT      H03    1 C03
CONECT     HO03    1 O03
CONECT     H104    1 C04
CONECT     H204    1 C04
CONECT      H05    1 C05
CONECT     H107    1 C07
CONECT     H207    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT      H17    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H126    1 C26
CONECT     H226    1 C26
CONECT     H326    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H328    1 C28
END   
HET    BLD             82
HETSYN     BLD (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)
HETSYN   2 BLD -3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7
HETSYN   3 BLD a,9a-dime thylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxe
HETSYN   4 BLD pin-3-one
HETNAM     BLD Brassinolide
FORMUL      BLD    C28 H48 O6

RESIDUE   BLE     23
CONECT      CA     4 CB   N    B    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   H    HN2
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    BLE             23
HETNAM     BLE LEUCINE BORONIC ACID
FORMUL      BLE    C5 H14 B1 N1 O2

RESIDUE   BLF     69
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C13
CONECT      CL2    1 C40
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   N6   C10
CONECT      N6     3 C5   C8   HN6
CONECT      C8     3 N6   C9   C46
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C2   C11  H13
CONECT      C15    3 C9   N16  C20
CONECT      N16    3 C15  C17  C32
CONECT      C17    3 N16  N19  H17
CONECT      N19    2 C17  C20
CONECT      C20    3 C15  N19  C21
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C21  C28  H30
CONECT      C32    4 N16  C35  H32 H32A
CONECT      C35    3 C32  C36  C43
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 C36  C40  H38
CONECT      C40    3 CL2  C38  C41
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C35  C41  H43
CONECT      C46    3 C8   O47  N48
CONECT      O47    1 C46
CONECT      N48    3 C46  C50 HN48
CONECT      C50    4 N48  C53  H50 H50A
CONECT      C53    4 C50  N56  H53 H53A
CONECT      N56    3 C53  C57  C67
CONECT      C57    4 N56  C60  H57 H57A
CONECT      C60    4 C57  O63  H60 H60A
CONECT      O63    2 C60  C64
CONECT      C64    4 O63  C67  H64 H64A
CONECT      C67    4 N56  C64  H67 H67A
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT     HN48    1 N48
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT      HN6    1 N6
END   
HET    BLF             69
HETNAM     BLF 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y
HETNAM   2 BLF l]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
FORMUL      BLF    C31 H29 Cl2 N5 O2

RESIDUE   BLG     65
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   CB
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S4
CONECT      S4     4 O4   O41  O42  O43
CONECT      O41    1 S4
CONECT      O42    1 S4
CONECT      O43    2 S4  HO43
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      CA     4 CB   N    C9   HA
CONECT      CB     4 O1   CA   CG   HB
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   N    C10  HD
CONECT      N      4 CA   CD   HN1 HN2A
CONECT      C9     4 CA   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      C10    3 CD   O10  N3
CONECT      O10    1 C10
CONECT      N3     3 C10  C11  HN3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  S   H121 H122
CONECT      S      4 C12  OS1  OS2  OS3
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      OS3    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO3    1 O3
CONECT     HO43    1 O43
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 CD
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HOS3    1 OS3
END   
HET    BLG             65
HETSYN     BLG BULGECIN A
HETNAM     BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDRO
HETNAM   2 BLG XY-L-PROLINE-TAURINE
FORMUL      BLG    C16 H30 N3 O14 S2 1+

RESIDUE   BLI     66
CONECT      N1     3 C1   C5   C01
CONECT      C1     4 N1   C2   C06  H11
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   S1
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     3 N1   C4   O11
CONECT      O11    1 C5
CONECT      C01    4 N1   C09  C03 H011
CONECT      C09    3 C01  O09  N10
CONECT      O09    1 C09
CONECT      N10    3 C09  C1' H101
CONECT      C03    4 C01  C06 H031 H032
CONECT      C06    4 C1   C03 H061 H062
CONECT      S1     4 N3   O2   C02  O1
CONECT      O2     1 S1
CONECT      C02    4 S1   C6B H021 H022
CONECT      O1     1 S1
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4' H2'1
CONECT      C3'    4 C2'  C7' H3'1 H3'2
CONECT      C7'    4 C3'  N1' H7'1 H7'2
CONECT      C4'    4 C2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  N1' H5'1 H5'2
CONECT      N1'    3 C7'  C5'  C6'
CONECT      C6'    3 N1'  N2'  N3'
CONECT      N2'    3 C6' HN21 HN22
CONECT      N3'    2 C6'  O3'
CONECT      O3'    2 N3' HO31
CONECT      C6B    3 C02  C1B  C5B
CONECT      C1B    3 C6B  C2B H1A1
CONECT      C2B    3 C1B  C3B H2A1
CONECT      C3B    3 C2B  C4B H3A1
CONECT      C4B    3 C3B  C5B H4A1
CONECT      C5B    3 C6B  C4B H5A1
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H011    1 C01
CONECT     H101    1 N10
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HO31    1 O3'
CONECT     H1A1    1 C1B
CONECT     H2A1    1 C2B
CONECT     H3A1    1 C3B
CONECT     H4A1    1 C4B
CONECT     H5A1    1 C5B
END   
HET    BLI             66
HETNAM     BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]P
HETNAM   2 BLI YRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-P
HETNAM   3 BLI IPERIDIN-4-YLMETHYL]-AMIDE
FORMUL      BLI    C22 H32 N6 O5 S1

RESIDUE   BLJ     23
CONECT      AS     4 CG   OEB  OEA  CE
CONECT      O1     1 C1
CONECT      C1     3 O1   OT   CA
CONECT      OT     2 C1   H1
CONECT      CA     4 C1   N1   CB   H2
CONECT      N1     3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 AS   CB   H8   H9
CONECT      OEB    1 AS
CONECT      OEA    2 AS   H11
CONECT      CE     4 AS   H12  H13  H14
CONECT      H1     1 OT
CONECT      H2     1 CA
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H11    1 OEA
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H14    1 CE
END   
HET    BLJ             23
HETNAM     BLJ (2S)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid
FORMUL      BLJ    C5 H12 As1 N1 O4

RESIDUE   BLK     73
CONECT      CT1    4 CT   H1   H2   H3
CONECT      CT     4 CT1  CT2  CT3  O2
CONECT      CT2    4 CT   H4   H5   H6
CONECT      CT3    4 CT   H7   H8   H9
CONECT      O2     2 CT   CZ
CONECT      CZ     3 O2   O1   NZ
CONECT      O1     1 CZ
CONECT      NZ     3 CZ   CE   H10
CONECT      CE     4 NZ   CD   H11  H12
CONECT      CD     4 CE   CG   H13  H14
CONECT      CG     4 CD   CB   H15  H16
CONECT      CB     4 CG   CA   H17  H18
CONECT      CA     4 CB   N    C    H19
CONECT      N      3 CA   H20  H21
CONECT      C      3 CA   O    O3P
CONECT      O      1 C
CONECT      O3P    2 C    P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H23
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H24  H25
CONECT      C4'    4 C5'  O4'  C3'  H26
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H27
CONECT      O3'    2 C3'  H28
CONECT      C2'    4 C3'  O2'  C1'  H29
CONECT      O2'    2 C2'  H30
CONECT      C1'    4 O4'  C2'  N9   H31
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H32
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H33
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H34  H35
CONECT      H1     1 CT1
CONECT      H2     1 CT1
CONECT      H3     1 CT1
CONECT      H4     1 CT2
CONECT      H5     1 CT2
CONECT      H6     1 CT2
CONECT      H7     1 CT3
CONECT      H8     1 CT3
CONECT      H9     1 CT3
CONECT      H10    1 NZ
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 CD
CONECT      H14    1 CD
CONECT      H15    1 CG
CONECT      H16    1 CG
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CA
CONECT      H20    1 N
CONECT      H21    1 N
xxCONECT      H23    1 O2P
CONECT      H24    1 C5'
CONECT      H25    1 C5'
CONECT      H26    1 C4'
CONECT      H27    1 C3'
CONECT      H28    1 O3'
CONECT      H29    1 C2'
CONECT      H30    1 O2'
CONECT      H31    1 C1'
CONECT      H32    1 C8
CONECT      H33    1 C2
CONECT      H34    1 N6
CONECT      H35    1 N6
END   
HET    BLK             73
HETNAM     BLK [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 BLK oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-
HETNAM   3 BLK 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
FORMUL      BLK    C21 H34 N7 O10 P1

RESIDUE   BLL     92
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  C22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      C22    4 C18  C23 H221 H222
CONECT      C23    4 C01  C22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C46  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C45  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C41  C44  H45
CONECT      C46    4 C39  O47  C48  H46
CONECT      O47    2 C46  H47
CONECT      C48    4 C41  C46 H481 H482
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 O47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BLL             92
HETNAM     BLL (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-
HETNAM   2 BLL 2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANE
HETNAM   3 BLL DIAMIDE
FORMUL      BLL    C40 H44 N2 O6

RESIDUE   BLM    181
CONECT      NA     3 C1   HA2  HA1
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NB     3 C2   HB1  HB2
CONECT      ND     3 C4   HD2  HD1
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HF2  HF1
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33  HO2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HCB  HCC  HCA
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDB  HDC  HDA
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H2E  H2X
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  S53 H521 H522
CONECT      S53    4 C52  C55  C54  H53
CONECT      C55    4 S53 H551 H552 H553
CONECT      C54    4 S53 H541 H542 H543
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70 HNQ1 HNQ2
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66 H661 H662
CONECT      HA2    1 NA
CONECT      HA1    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HD2    1 ND
CONECT      HD1    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF2    1 NF
CONECT      HF1    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT      HO2    1 OH2
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HCA    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HDA    1 CD
CONECT      HNM    1 NM
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 S53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT     HO66    1 O66
CONECT     H661    1 C66
CONECT     H662    1 C66
END   
HET    BLM            181
HETSYN     BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE
HETNAM     BLM BLEOMYCIN A2
FORMUL      BLM    C55 H85 N17 O21 S3

RESIDUE   BLN     59
CONECT      C1     3 O1   N1   N
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C2   O2  HC31 HC32
CONECT      C5     4 C6   O2  HC51 HC52
CONECT      C6     4 C5   N1  HC61 HC62
CONECT      O1     1 C1
CONECT      O2     2 C3   C5
CONECT      N1     3 C1   C2   C6
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD1  CD2  HCG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB'    4 OG   CA' HB'1 HB'2
CONECT      N'     3 C    CA'  HN'
CONECT      OG     2 CB'  CD
CONECT      CD     4 OG   C1' HCD1 HCD2
CONECT      C1'    3 CD   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'C
CONECT      C3'    3 C2'  C4' H3'C
CONECT      C4'    3 C3'  C5' H4'C
CONECT      C5'    3 C4'  C6' H5'C
CONECT      C6'    3 C1'  C5' H6'C
CONECT      C'     2 N40  CA'
CONECT      N40    1 C'
CONECT      CA'    4 CB'  N'   C'  HA'C
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCG    1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HN'    1 N'
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     H2'C    1 C2'
CONECT     H3'C    1 C3'
CONECT     H4'C    1 C4'
CONECT     H5'C    1 C5'
CONECT     H6'C    1 C6'
CONECT     HA'C    1 CA'
END   
HET    BLN             59
HETNAM     BLN MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-
HETNAM   2 BLN ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
FORMUL      BLN    C21 H30 N4 O4

RESIDUE   BLO     55
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N6
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  N9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C14  C13
CONECT      C14    3 N12  N15  N14
CONECT      N15    2 C14  H15
CONECT      N14    3 C14 H141 H142
CONECT      C13    4 N12 H131 H132 H133
CONECT      N9     3 C9  HN91 HN92
CONECT      N6     3 C7   C4'  HN6
CONECT      C4'    4 N6   C3'  C5'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O3   O4
CONECT      O3     2 C6'  HO3
CONECT      O4     1 C6'
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O1   N3
CONECT      O1     2 C4   HO1
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 N15
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HN6    1 N6
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      HO3    1 O3
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
END   
HET    BLO             55
HETSYN     BLO DEAMINOHYDROXY BLASTICIDIN-S
HETNAM     BLO 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL)
HETNAM   2 BLO AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-E
HETNAM   3 BLO NOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE
FORMUL      BLO    C17 H25 N7 O6

RESIDUE   BLP     52
CONECT      O8     1 N5
CONECT      N5     3 O8   O7   C16
CONECT      O7     1 N5
CONECT      C16    3 N5   C15  C11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    3 C11  O6   N4
CONECT      O6     1 C10
CONECT      N4     3 C10  C9   HN4
CONECT      C9     4 N4   C8   H91  H92
CONECT      C8     3 C9   O5   N3
CONECT      O5     1 C8
CONECT      N3     3 C8   N2   HN3
CONECT      N2     3 N3   C7   HN2
CONECT      C7     4 N2   C6   H71  H72
CONECT      C6     3 C7   C17  C4
CONECT      C17    3 C6   O9   C2
CONECT      O9     2 C17  HO9
CONECT      C2     3 C17  C1   N1
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C4     3 C6   C3   C5
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C2   C3
CONECT      C5     4 C4   O1   H51  H52
CONECT      O1     2 C5   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN4    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    BLP             52
HETNAM     BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)H
HETNAM   2 BLP YDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHA
HETNAM   3 BLP TE
FORMUL      BLP    C17 H20 N5 O9 P1

RESIDUE   BLQ     41
CONECT      CAA    3 CAB  CAF  NAS
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  OAU
CONECT      CAE    3 CAD  CAF  CAH
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAM  CAQ  HAG
CONECT      CAH    3 CAE  OAV  OAW
CONECT      CAI    3 CAP  NAT  OAY
CONECT      CAJ    4 CAL  NAT  HAJ HAJA
CONECT      CAK    3 CAL  OAX  OAZ
CONECT      CAL    4 CAJ  CAK  HAL HALA
CONECT      CAM    3 CAG  CAN  NAR
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAI  CAO  CAQ
CONECT      CAQ    3 CAG  CAP  HAQ
CONECT      NAR    3 CAM  NAS HNAR
CONECT      NAS    2 CAA  NAR
CONECT      NAT    3 CAI  CAJ HNAT
CONECT      OAU    1 CAD
CONECT      OAV    2 CAH HOAV
CONECT      OAW    1 CAH
CONECT      OAX    1 CAK
CONECT      OAY    1 CAI
CONECT      OAZ    2 CAK HOAZ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HNAR    1 NAR
CONECT     HNAT    1 NAT
CONECT     HOAV    1 OAV
CONECT     HOAZ    1 OAZ
END   
HET    BLQ             41
HETSYN     BLQ balsalazide
HETNAM     BLQ (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)
HETNAM   2 BLQ -6-oxocyclohexa-1,4-diene-1-carboxylic acid
FORMUL      BLQ    C17 H15 N3 O6

RESIDUE   BLR     79
CONECT      CHA    4 C1A  C4D  H1   H2
CONECT      NA     3 C1A  C4A  H3
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A  H4   H5   H6
CONECT      CAA    4 C2A  CBA  H7   H8
CONECT      CBA    4 CAA  CGA  H9   H10
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H11
CONECT      O2A    1 CGA
CONECT      CHB    3 C4A  C1B  H12
CONECT      NB     3 C1B  C4B  H13
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B  H14  H15  H16
CONECT      OB     1 C4B
CONECT      CAB    3 C3B  CBB  H17
CONECT      CBB    3 CAB  H18  H19
CONECT      NC     3 C1C  C4C  H20
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C  H21  H22  H23
CONECT      OC     1 C1C
CONECT      CAC    3 C3C  CBC  H24
CONECT      CBC    3 CAC  H25  H26
CONECT      CHD    3 C4C  C1D  H27
CONECT      ND     3 C1D  C4D  H28
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D  H29  H30  H31
CONECT      CAD    4 C3D  CBD  H32  H33
CONECT      CBD    4 CAD  CGD  H34  H35
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H36
CONECT      O2D    1 CGD
CONECT      H1     1 CHA
CONECT      H2     1 CHA
CONECT      H3     1 NA
CONECT      H4     1 CMA
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CBA
CONECT      H10    1 CBA
CONECT      H11    1 O1A
CONECT      H12    1 CHB
CONECT      H13    1 NB
CONECT      H14    1 CMB
CONECT      H15    1 CMB
CONECT      H16    1 CMB
CONECT      H17    1 CAB
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 NC
CONECT      H21    1 CMC
CONECT      H22    1 CMC
CONECT      H23    1 CMC
CONECT      H24    1 CAC
CONECT      H25    1 CBC
CONECT      H26    1 CBC
CONECT      H27    1 CHD
CONECT      H28    1 ND
CONECT      H29    1 CMD
CONECT      H30    1 CMD
CONECT      H31    1 CMD
CONECT      H32    1 CAD
CONECT      H33    1 CAD
CONECT      H34    1 CBD
CONECT      H35    1 CBD
CONECT      H36    1 O1D
END   
HET    BLR             79
HETSYN     BLR Bilirubin IX alpha
HETNAM     BLR 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-
HETNAM   2 BLR ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidan
HETNAM   3 BLR ylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxoprop
HETNAM   4 BLR yl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-
HETNAM   5 BLR 3-yl]propanoic acid
FORMUL      BLR    C33 H36 N4 O6

RESIDUE   BLS     56
CONECT      O4     2 C6'  HO4
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  N6   H4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      O3     1 C6'
CONECT      C6'    3 O4   C5'  O3
CONECT      N6     3 C4'  C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N9   C10  H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    3 N12  N14  N15
CONECT      N14    2 C14 HN14
CONECT      N15    3 C14 H151 H152
CONECT      HO4    1 O4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HN14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    BLS             56
HETNAM     BLS BLASTICIDIN S
FORMUL      BLS    C17 H26 N8 O5

RESIDUE   BLT     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   SE4  H31  H32
CONECT      SE4    3 C3   C5   C7
CONECT      C5     4 C1   SE4  C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 SE4  C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    BLT             38
HETSYN     BLT DIASTEREOMER OF SELENO-SALACINOL
HETNAM     BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 BLT ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      BLT    C9 H18 O9 S1 Se1 2-

RESIDUE   BLV     77
CONECT      NA     3 C1A  C4A  HA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      OA     1 C1A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHC
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      CHC    3 C4B  C1C  HHC
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      OD     1 C4D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HA     1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HHC    1 CHC
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    BLV             77
HETNAM     BLV BILIVERDIN IX GAMMA CHROMOPHORE
FORMUL      BLV    C33 H34 N4 O6

RESIDUE   BLY     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      B      3 CA   O    OXT
CONECT      O      2 B    HO
CONECT      OXT    2 B    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    BLY             26
HETNAM     BLY LYSINE BORONIC ACID
FORMUL      BLY    C5 H16 B1 N2 O2 1+

RESIDUE   BLZ     51
CONECT      C1     4 O2   H11  H12 H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C27
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     3 C7   C9   C27
CONECT      C9     3 N8   C10  S23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C22
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  CL2
CONECT      CL2    1 C20
CONECT      C22    3 C11  S23  C24
CONECT      S23    2 C9   C22
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 H261 H262
CONECT      C27    3 C5   N8   C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C3   C28  O30
CONECT      O30    2 C29  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H28    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    BLZ             51
HETNAM     BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CH
HETNAM   2 BLZ LOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
FORMUL      BLZ    C22 H20 Cl1 N3 O4 S1

RESIDUE   BM0     25
CONECT      C1     4 C2   C    H4   H3
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   N    H8   H7
CONECT      C4     3 C5   N    H9
CONECT      C5     3 C4   N1   H10
CONECT      C6     3 N1   N    H11
CONECT      C7     4 N1   H13  H14  H12
CONECT      N1     3 C5   C6   C7
CONECT      N      3 C3   C4   C6
CONECT      C      4 C1   H    H2   H1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H8     1 C3
CONECT      H7     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H12    1 C7
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H1     1 C
END   
HET    BM0             25
HETSYN     BM0 1-butyl-3-methylimidazolium
HETNAM     BM0 1-butyl-3-methyl-1H-imidazol-3-ium
FORMUL      BM0    C8 H15 N2 1+

RESIDUE   BM1     35
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C5     4 S1   N4   C12  C13
CONECT      N4     3 C3   C5   C6
CONECT      C6     3 N4   OE   C7
CONECT      OE     1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C5   C7   C11
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  CA   C16
CONECT      CA     4 C15  HA1  HA2  HA3
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    BM1             35
HETSYN     BM1 BM+21.1326
HETNAM     BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]IS
HETNAM   2 BM1 OINDOL-5(9BH)-ONE
FORMUL      BM1    C17 H15 N1 O1 S1

RESIDUE   BM2     67
CONECT      C27    3 O28  C29  N26
CONECT      O28    1 C27
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  HN2
CONECT      C33    3 N32  N35  N34
CONECT      N35    2 C33  HN5
CONECT      N34    3 C33 HN41 HN42
CONECT      N26    3 C27  C25  HN6
CONECT      C25    4 N26  C24 H251 H252
CONECT      C24    4 C25  N20  C23  H24
CONECT      N20    3 C24  C21  C18
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C24  C22 H231 H232
CONECT      N14    3 C15  S11  HN4
CONECT      C15    4 N14  C18  C16  H15
CONECT      C18    3 N20  C15  O19
CONECT      O19    1 C18
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  HO7
CONECT      S11    4 N14  O13  O12  C1
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C2     3 C1   C9   H2
CONECT      C1     3 S11  C2   C8
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C10  H7
CONECT      C6     3 C5   C10  H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C7   C6   C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN2    1 N32
CONECT      HN5    1 N35
CONECT     HN41    1 N34
CONECT     HN42    1 N34
CONECT      HN6    1 N26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN4    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO7    1 O17
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    BM2             67
HETSYN     BM2 BMS-186282
HETNAM     BM2 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY 
HETNAM   2 BM2 -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRRO
HETNAM   3 BM2 LIDINYL] METHYL]BUTANAMIDE
FORMUL      BM2    C23 H32 N6 O5 S1

RESIDUE   BM3     30
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    BM3             30
HETSYN     BM3 N-acetyl-alpha-D-mannosamine; 2-acetamido-2-deoxy-alpha
HETSYN   2 BM3 -D-mannose; 2-acetamido-2-deoxy-D-mannose; 2-acetamido-
HETSYN   3 BM3 2-deoxy-mannose; 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOP
HETSYN   4 BM3 YRANOSE
HETNAM     BM3 2-acetamido-2-deoxy-alpha-D-mannopyranose
FORMUL      BM3    C8 H15 N1 O6

RESIDUE   BM4     99
CONECT      OAU    2 CAS HOAU
CONECT      CAS    3 OAU  CAQ  CAT
CONECT      CAQ    3 CAS  CAO  HAQ
CONECT      CAT    3 CAS  CAR  HAT
CONECT      CAR    3 CAT  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAC
CONECT      CAC    4 CAO  CAM  CAB  CAD
CONECT      CAM    4 CAC  CAN  HAM HAMA
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAB    4 CAC  NAA  HAB HABA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  NAA  HAG HAGA
CONECT      NAA    3 CAB  CAG  CAH
CONECT      CAH    4 NAA  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAV  HAL HALA
CONECT      CAV    4 CAL  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  NAZ  HAY HAYA
CONECT      NAZ    3 CAY  C24  C26
CONECT     HOAU    1 OAU
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      C24    4 NAZ  C37  H39  H40
CONECT      C25    4 C28  C37  H41  H42
CONECT      C26    4 NAZ  C27  H43  H44
CONECT      C27    4 C26  C28  C30  C35
CONECT      C28    4 C25  C27  H45  H46
CONECT      C29    3 C30  C34  H47
CONECT      C30    3 C27  C29  C31
CONECT      C31    3 C30  C32  H48
CONECT      C32    3 C31  C33  O2
CONECT      C33    3 C32  C34  H49
CONECT      C34    3 C29  C33  H50
CONECT      C35    4 C27  C36  H51  H52
CONECT      O2     2 C32  H53
CONECT      C36    4 C35  H54  H55  H56
CONECT      C37    4 C24  C25  H57  H58
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C28
CONECT      H46    1 C28
CONECT      H47    1 C29
CONECT      H48    1 C31
CONECT      H49    1 C33
CONECT      H50    1 C34
CONECT      H51    1 C35
CONECT      H52    1 C35
CONECT      H53    1 O2
CONECT      H54    1 C36
CONECT      H55    1 C36
CONECT      H56    1 C36
CONECT      H57    1 C37
CONECT      H58    1 C37
END   
HET    BM4             99
HETNAM     BM4 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)a
HETNAM   2 BM4 zepan-1-yl]nonyl}azepan-3-yl]phenol
FORMUL      BM4    C37 H58 N2 O2

RESIDUE   BM5     38
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   CA   H3
CONECT      C5     4 S1   N4   C12  C13
CONECT      N4     3 C3   C5   C6
CONECT      C6     3 N4   OE   C7
CONECT      OE     1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C5   C7   C11
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      CA     3 C3   OB   OC
CONECT      OB     1 CA
CONECT      OC     2 CA   CD
CONECT      CD     4 OC   HD1  HD2  HD3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    BM5             38
HETSYN     BM5 BM +50.0934
HETNAM     BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]
HETNAM   2 BM5 ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER
FORMUL      BM5    C18 H15 N1 O3 S1

RESIDUE   BM6     55
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     2 C8   C19
CONECT      O4     2 C8   C20
CONECT      C1     3 O1   O2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 O3   O4   C5   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C13  C16  C21  C22
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C23  C24
CONECT      C19    4 O3   C20 H191 H192
CONECT      C20    4 O4   C19 H201 H202
CONECT      C21    4 C15 H211 H212 H213
CONECT      C22    4 C15 H221 H222 H223
CONECT      C23    4 C18 H231 H232 H233
CONECT      C24    4 C18 H241 H242 H243
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    BM6             55
HETSYN     BM6 BMS649
HETNAM     BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN
HETNAM   2 BM6 -2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID
FORMUL      BM6    C24 H27 O4 1-

RESIDUE   BM7     30
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    BM7             30
HETSYN     BM7 N-acetyl-beta-D-mannosamine; 2-acetamido-2-deoxy-beta-D
HETSYN   2 BM7 -mannose; 2-acetamido-2-deoxy-D-mannose; 2-acetamido-2-
HETSYN   3 BM7 deoxy-mannose; 2-(acetylamino)-2-deoxy-beta-D-mannopyra
HETSYN   4 BM7 nose
HETNAM     BM7 2-acetamido-2-deoxy-beta-D-mannopyranose
FORMUL      BM7    C8 H15 N1 O6

RESIDUE   BM8     29
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  SAI
CONECT      CAH    3 CAJ  NAG  SAI
CONECT      CAJ    3 CAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H5
CONECT      CAL    3 CAK  CAM  CAP
CONECT      CAM    3 CAL  CAN  NAQ
CONECT      CAN    3 CAM  CAO  H6
CONECT      CAO    3 CAJ  CAN  H7
CONECT      CAP    4 CAL  H8   H9   H10
CONECT      NAG    2 CAE  CAH
CONECT      NAQ    3 CAM  H11  H12
CONECT      SAI    2 CAF  CAH
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 NAQ
CONECT      H12    1 NAQ
END   
HET    BM8             29
HETNAM     BM8 4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
FORMUL      BM8    C14 H12 N2 S1

RESIDUE   BM9     71
CONECT      C27    3 O28  C29  N26
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  C34  H29
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C35
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 N31  N37  N36
CONECT      N37    2 C35  HN7
CONECT      N36    3 C35 HN61 HN62
CONECT      N26    3 C27  C25  HN6
CONECT      C25    4 N26  C24 H251 H252
CONECT      C24    4 C25  N20  C23  H24
CONECT      N20    3 C24  C21  C18
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C24  C22 H231 H232
CONECT      N14    3 C15  S11  HN4
CONECT      C15    4 N14  C18  C16  H15
CONECT      C18    3 N20  C15  O19
CONECT      O19    1 C18
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  HO7
CONECT      S11    4 N14  O13  O12  C1
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C2     3 C1   C9   H2
CONECT      C1     3 S11  C2   C8
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C10  H7
CONECT      C6     3 C5   C10  H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C7   C6   C9
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HN7    1 N37
CONECT     HN61    1 N36
CONECT     HN62    1 N36
CONECT      HN6    1 N26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN4    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO7    1 O17
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    BM9             71
HETSYN     BM9 BMS-189090
HETNAM     BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALE
HETNAM   2 BM9 NYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDE
HETNAM   3 BM9 NECARBOXA MIDE
FORMUL      BM9    C25 H34 N6 O5 S1

RESIDUE   BMA     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BMA             24
HETSYN     BMA beta-D-mannose; D-mannose; mannose
HETNAM     BMA beta-D-mannopyranose
FORMUL      BMA    C6 H12 O6

RESIDUE   BMB     92
CONECT      C      3 O    CA   NBE
CONECT      N      3 CA   CAB  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAA  HB   HBA
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CAB    4 N    HAB HABA HABB
CONECT      OAD    1 CBH
CONECT      OAE    1 CBI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAK  CAL  HAG
CONECT      CAH    3 CAM  CAN  HAH
CONECT      CAI    3 CAF  CAO  HAI
CONECT      CAJ    3 CAF  CAP  HAJ
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAL    3 CAG  CAR  HAL
CONECT      CAM    3 CAH  CAS  HAM
CONECT      CAN    3 CAH  CAT  HAN
CONECT      CAO    3 CAI  CBJ  HAO
CONECT      CAP    3 CAJ  CBJ  HAP
CONECT      CAQ    3 CAK  CBK  HAQ
CONECT      CAR    3 CAL  CBK  HAR
CONECT      CAS    3 CAM  CBL  HAS
CONECT      CAT    3 CAN  CBL  HAT
CONECT      CAV    4 CAW  NBD  HAV HAVA
CONECT      CAW    4 CAV  CBM  HAW HAWA
CONECT      CAX    4 CAY  CBM  HAX HAXA
CONECT      CAY    4 CAX  CBO  HAY HAYA
CONECT      CAZ    4 CBA  CBO  HAZ HAZA
CONECT      CBA    4 CAZ  CBP HBAA HBAB
CONECT      CBB    4 NBD  CBJ  HBB HBBA
CONECT      NBD    3 CAV  CBB HNBD
CONECT      NBE    3 C    CBQ HNBE
CONECT      NBF    3 CBH  CBR HNBF
CONECT      CBH    3 OAD  NBF  CBP
CONECT      CBI    3 OAE  CBQ  NBS
CONECT      CBJ    3 CAO  CAP  CBB
CONECT      CBK    3 CAQ  CAR  CBR
CONECT      CBL    3 CAS  CAT  CBR
CONECT      CBM    4 CAW  CAX  CBQ  HBM
CONECT      CBO    4 CAY  CAZ  NBS  HBO
CONECT      CBP    4 CBA  CBH  NBS  HBP
CONECT      CBQ    4 NBE  CBI  CBM  HBQ
CONECT      CBR    4 NBF  CBK  CBL  HBR
CONECT      NBS    3 CBI  CBO  CBP
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
CONECT     HNBF    1 NBF
CONECT      HBM    1 CBM
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
END   
HET    BMB             92
HETNAM     BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmeth
HETNAM   2 BMB yl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahy
HETNAM   3 BMB dro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
FORMUL      BMB    C37 H47 N5 O3

RESIDUE   BMC     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   C11  N14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C15
CONECT      N13    3 C12  N14  C18
CONECT      N14    2 C10  N13
CONECT      C15    3 C12  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C18    4 N13  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H16    1 O16
END   
HET    BMC             28
HETNAM     BMC 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxy
HETNAM   2 BMC lic acid
FORMUL      BMC    C12 H10 N2 O4

RESIDUE   BMD     15
CONECT      C3     4 C2   H33  H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     4 C2   CA   H12  H11
CONECT      CA     3 C1   OA   NA
CONECT      OA     1 CA
CONECT      NA     3 CA   HN1  HN2
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      HN1    1 NA
CONECT      HN2    1 NA
END   
HET    BMD             15
HETNAM     BMD BUTYRAMIDE
FORMUL      BMD    C4 H9 N1 O1

RESIDUE   BME     10
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   S2   H21  H22
CONECT      O1     2 C1   HO1
CONECT      S2     2 C2   HS2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      HS2    1 S2
END   
HET    BME             10
HETNAM     BME BETA-MERCAPTOETHANOL
FORMUL      BME    C2 H6 O1 S1

RESIDUE   BMF     48
CONECT      C10    3 C09  C11  C27
CONECT      N12    2 C11  N13
CONECT      C15    3 C22  C14  N16
CONECT      C17    3 N16  O18  O21
CONECT      C20    4 C19  H1   H2   H3
CONECT      C22    3 C15  C11  H4
CONECT      C26    4 C25  H5   H6   H7
CONECT      C28    3 C02  C27  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    3 C28  C01  C03
CONECT      C03    3 C02  N04  C09
CONECT      N04    3 C03  S05  H12
CONECT      S05    4 N04  C06  O07  O08
CONECT      C06    4 S05  H13  H14  H15
CONECT      O07    1 S05
CONECT      O08    1 S05
CONECT      C09    3 C10  C03  H16
CONECT      C11    3 C10  N12  C22
CONECT      N13    3 N12  C14  C25
CONECT      C14    3 C15  N13  N23
CONECT      N16    3 C15  C17  H17
CONECT      O18    2 C17  C19
CONECT      C19    4 C20  O18  H18  H19
CONECT      O21    1 C17
CONECT      N23    2 C14  N24
CONECT      N24    2 N23  C25
CONECT      C25    3 C26  N13  N24
CONECT      C27    3 C10  C28  H20
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 N04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C09
CONECT      H17    1 N16
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C27
END   
HET    BMF             48
HETSYN     BMF ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]ph
HETSYN   2 BMF enyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
HETNAM     BMF Bromosporine
FORMUL      BMF    C17 H20 N6 O4 S1

RESIDUE   BMG     44
CONECT      C1     4 C5   C10  C2   H1
CONECT      C3     3 C11  N4   C2
CONECT      C5     4 C1   C6   N4   H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     3 C6   O14  H7
CONECT      C8     4 C6   C9   O15  H8
CONECT      C11    3 C3   O13  O12
CONECT      C17    4 C18  S16  C24  H17
CONECT      C18    4 C17  N19  H18 H18A
CONECT      C20    3 N19  N21  H20
CONECT      C22    3 N23  N21  H22
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      O14    1 C7
CONECT      O15    2 C8  HO15
CONECT      C10    4 C1   H10 H10A H10B
CONECT      N4     3 C3   C5   HN4
CONECT      O13    1 C11
CONECT      O12    1 C11
CONECT      C2     3 C1   C3   S16
CONECT      S16    2 C17  C2
CONECT      C24    4 C17  N23  H24 H24A
CONECT      N23    3 C22  C24  N19
CONECT      N19    3 C18  C20  N23
CONECT      N21    2 C20  C22
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HO15    1 O15
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN4    1 N4
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    BMG             44
HETSYN     BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol
HETSYN   2 BMG -4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-
HETSYN   3 BMG 4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
HETNAM     BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol
HETNAM   2 BMG -4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy
HETNAM   3 BMG l]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate
FORMUL      BMG    C15 H20 N4 O4 S1

RESIDUE   BMH     47
CONECT      O71    2 C7   H71
CONECT      C7     3 O71  O72  C6
CONECT      O72    1 C7
CONECT      C6     4 C7   C61  C5   H6
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61  H62
CONECT      C62    4 C61 H621 H622 H623
CONECT      C5     4 C6   N4   C1   H5
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C31  C2
CONECT      C31    4 C3   O31  O32  H31
CONECT      O31    1 C31
CONECT      O32    2 C31  H32
CONECT      C1     4 C5   C11  C2   H1
CONECT      C11    4 C1  H111 H112 H113
CONECT      C2     3 C3   C1   S21
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  C23  C27  H22
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  N28
CONECT      C25    3 N24  N26  H25
CONECT      N28    3 N24  C27  C29
CONECT      C27    4 C22  N28 H271 H272
CONECT      C29    3 N28  N26  H29
CONECT      N26    2 C25  C29
CONECT      H71    1 O71
CONECT      H6     1 C6
CONECT      H61    1 C61
CONECT      H62    1 O62
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT      H1     1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
END   
HET    BMH             47
HETSYN     BMH BIAPENEM (HYDLYZED)
HETNAM     BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6
HETNAM   2 BMH -(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEP
HETNAM   3 BMH T-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, 
HETNAM   4 BMH (4R-(4ALPHA,5BETA,6BETA(R*)))-
FORMUL      BMH    C15 H22 N4 O5 S1

RESIDUE   BMI     49
CONECT      C      3 O    N1   C10
CONECT      O      1 C
CONECT      N      3 C1   C4   HN
CONECT      N1     3 C    C3   HN1
CONECT      C1     3 N    C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   H3
CONECT      C4     4 N    C8   H41  H42
CONECT      C5     3 C6   C7   H5
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C4   C6   N2
CONECT      N2     2 C8   C9
CONECT      C9     3 C7   N2   H9
CONECT      C10    3 C    C1   C17
CONECT      C11    3 N3   C15  H11
CONECT      C12    3 C13  N3   C20
CONECT      C13    3 C12  C16  H13
CONECT      N3     3 C11  C12  C14
CONECT      C14    3 N3   N4   H14
CONECT      N4     2 C14  C15
CONECT      C15    3 C11  N4   H15
CONECT      C16    3 C13  N6   C18
CONECT      N5     3 C17  C18  HN5
CONECT      C17    3 C10  N5   N6
CONECT      N6     2 C16  C17
CONECT      C18    3 C16  N5   C19
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C12  C19  H20
CONECT      C21    4 C19 H211 H212 H213
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    BMI             49
HETNAM     BMI 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-
HETNAM   2 BMI 4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
FORMUL      BMI    C22 H19 N7 O1

RESIDUE   BMJ     47
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  C13  C14  H5
CONECT      C13    4 C12  H6   H7   H8
CONECT      C14    4 C12  C15  H9   H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      C01    3 C02  O01  O02
CONECT      C02    4 C01  C03  H14  H15
CONECT      C03    4 C02  C04  H16  H17
CONECT      C04    4 C03  C05  H18  H19
CONECT      C05    4 C04  C06  H20  H21
CONECT      C06    4 C05  C07  H22  H23
CONECT      C07    4 C06  C08  H24  H25
CONECT      C08    4 C07  C09  H26  H27
CONECT      C09    4 C10  C08  H28  H29
CONECT      O01    2 C01  H30
CONECT      O02    1 C01
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C02
CONECT      H15    1 C02
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C05
CONECT      H21    1 C05
CONECT      H22    1 C06
CONECT      H23    1 C06
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C09
CONECT      H29    1 C09
CONECT      H30    1 O01
END   
HET    BMJ             47
HETNAM     BMJ (12R)-12-methyltetradecanoic acid
FORMUL      BMJ    C15 H30 O2

RESIDUE   BMK     32
CONECT      C7     4 C    H1   H2   H3
CONECT      C      4 C7   C5   N    C2
CONECT      C5     3 C    C10  C6
CONECT      C10    3 C5   C14  H4
CONECT      C14    3 C10  C15  H5
CONECT      C15    3 C14  C11  H6
CONECT      C11    3 C15  C6   H7
CONECT      C6     3 C5   C11  C4
CONECT      C4     4 C6   C1   H8   H9
CONECT      C1     4 C4   N    C3   H10
CONECT      N      3 C    C1   H11
CONECT      C3     3 C1   C9   C2
CONECT      C9     3 C3   C13  H13
CONECT      C13    3 C9   C12  H14
CONECT      C12    3 C13  C8   H15
CONECT      C8     3 C12  C2   H16
CONECT      C2     3 C    C3   C8
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C11
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C1
CONECT      H11    1 N
CONECT      H13    1 C9
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C8
END   
HET    BMK             32
HETNAM     BMK (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[
HETNAM   2 BMK a,d][7]annulene
FORMUL      BMK    C16 H15 N1

RESIDUE   BML     13
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      BR4    1 C4
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BML             13
HETNAM     BML 4-BROMOPHENOL
FORMUL      BML    C6 H5 Br1 O1

RESIDUE   BMM      5
CONECT      C1     4 BR   H11  H12  H13
CONECT      BR     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BMM              5
HETNAM     BMM BROMOMETHANE
FORMUL      BMM    C1 H3 Br1

RESIDUE   BMN     43
CONECT      C1     3 C2   C6   C1'
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O37
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C4   C21  H20
CONECT      O3'    2 C3' HO3'
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C3   C22  H23
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O37    2 C6   C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT     HO3'    1 O3'
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H3'    1 C3'
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    BMN             43
HETNAM     BMN (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5
HETNAM   2 BMN -O-phosphono-D-erythro-pentitol
FORMUL      BMN    C16 H19 O7 P1

RESIDUE   BMO     68
CONECT      N17    3 C19  C1  H171
CONECT      C19    4 N17  C36 H191 H192
CONECT      C36    4 C19  C22 H361 H362
CONECT      C22    4 C36  N20 H221 H222
CONECT      N20    3 C22  C21 HN20
CONECT      C21    3 N20  C27  C30
CONECT      C27    3 C21  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  H23
CONECT      C28    3 C27  C23  N29
CONECT      N29    2 C28  C31
CONECT      C31    3 N29  C30  C33
CONECT      C30    3 C21  C31  C34
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C34  C32  H35
CONECT      C32    3 C35  C33  H32
CONECT      C33    3 C31  C32  H33
CONECT      C1     4 N17  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31 H32A
CONECT      N1     3 C3   C4   HN1
CONECT      C4     3 N1   C5   C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N2
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C11  C15
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    BMO             68
HETSYN     BMO 1,3-PROPANEDIAMINE; N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMI
HETSYN   2 BMO NO)PROPYL]
HETNAM     BMO N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-
HETNAM   2 BMO 1,3-DIAMINE
FORMUL      BMO    C32 H31 N5

RESIDUE   BMP     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 N1   C5   O1
CONECT      O1     2 C6   HO1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      HO1    1 O1
END   
HET    BMP             35
HETNAM     BMP 6-HYDROXYURIDINE-5'-PHOSPHATE
FORMUL      BMP    C9 H13 N2 O10 P1

RESIDUE   BMQ     35
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 N1   C5   O1
CONECT      O1     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    BMQ             35
HETNAM     BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
FORMUL      BMQ    C9 H13 N2 O10 P1

RESIDUE   BMR     53
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O37
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PC     4 O1C  O2C  O3B  O3C
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      O1A    2 PA   H1A
CONECT      O1B    1 PB
CONECT      O1C    1 PC
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C4   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C3   C22  H23
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H2B
CONECT      O2C    2 PC   H2C
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O37    2 C6   C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PC
CONECT      O3C    2 PC   H3C
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H38    1 C38
CONECT      H4'    1 C4'
CONECT     H5'A    1 C5'
CONECT     H38A    1 C38
CONECT     H38B    1 C38
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H2C    1 O2C
xxCONECT      H3C    1 O3C
END   
HET    BMR             53
HETSYN     BMR dNaM-Triphosphate
HETNAM     BMR ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methy
HETNAM   2 BMR l-tetrahydrogen-triphosphate
FORMUL      BMR    C16 H21 O13 P3

RESIDUE   BMS     60
CONECT      C5     3 C6   C4   N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HXT
CONECT      O2     1 C1
CONECT      N1     3 C5   C8   H
CONECT      C8     3 N1   C9   O3
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O3     1 C8
CONECT      C15    4 C11  C16  C21  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C15  C22  C25
CONECT      C22    3 C21  N2   H22
CONECT      N2     2 C22  C23
CONECT      C23    3 N2   C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C21  C24  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HXT    1 O1
CONECT      H      1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    BMS             60
HETNAM     BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL
HETNAM   2 BMS -7-CARBONYL)-AMINO]-BENZOIC ACID
FORMUL      BMS    C29 H26 N2 O3

RESIDUE   BMT     33
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD22 HD23
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    BMT             33
HETNAM     BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
FORMUL      BMT    C10 H19 N1 O3

RESIDUE   BMU     40
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL6  C7
CONECT      CL6    1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C14  N11
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N12  C16
CONECT      N12    2 C13  N11
CONECT      N11    3 C10  N12  C15
CONECT      C15    4 N11 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C16    4 C13  C17  C18  C19
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    BMU             40
HETNAM     BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-P
HETNAM   2 BMU HENYL)-UREA
FORMUL      BMU    C15 H19 Cl1 N4 O1

RESIDUE   BMV     57
CONECT      CAJ    3 CAF  CAZ  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAZ    3 CAJ  CAK  CAR
CONECT      CAR    4 CAZ  CBE HAR1 HAR2
CONECT      CBE    4 CAR  CAU  NBG  HBE
CONECT      CAU    4 CBE  NBF HAU1 HAU2
CONECT      NBF    3 CAU  CAS  CBD
CONECT      CAS    4 NBF  CBA HAS1 HAS2
CONECT      CBA    3 CAS  CAP  NAW
CONECT      CAP    3 CBA  NAV  HAP
CONECT      NAV    3 CAP  CAO  HAV
CONECT      CAO    3 NAV  NAW  HAO
CONECT      NAW    2 CBA  CAO
CONECT      CBD    3 NBF  CAN  CBB
CONECT      CAN    3 CBD  CAM  HAN
CONECT      CAM    3 CAN  CAY  HAM
CONECT      CAY    3 CAM  CAD  CAQ
CONECT      CAD    2 CAY  NAA
CONECT      NAA    1 CAD
CONECT      CAQ    3 CAY  CBB  HAQ
CONECT      CBB    3 CBD  CAQ  CAT
CONECT      CAT    4 CBB  NBG HAT1 HAT2
CONECT      NBG    3 CBE  CAT  SBH
CONECT      SBH    4 NBG  OAB  OAC  CBC
CONECT      OAB    1 SBH
CONECT      OAC    1 SBH
CONECT      CBC    3 SBH  CAL  SAX
CONECT      CAL    3 CBC  CAH  HAL
CONECT      CAH    3 CAL  CAI  HAH
CONECT      CAI    3 CAH  SAX  HAI
CONECT      SAX    2 CBC  CAI
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBE    1 CBE
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAP    1 CAP
CONECT      HAV    1 NAV
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    BMV             57
HETSYN     BMV BMS-214662
HETNAM     BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFON
HETNAM   2 BMV YL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONIT
HETNAM   3 BMV RILE
FORMUL      BMV    C25 H23 N5 O2 S2

RESIDUE   BMW     53
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   N3   C7
CONECT      N3     2 C2   C5
CONECT      C5     3 N3   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 C2   N6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 N11  C14  N16
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  N24
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 N18  C22  H23 H23A
CONECT      N24    2 C17  C25
CONECT      C25    3 C14  N24  C26
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C26  C31  H27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C27  C30  O32
CONECT      O32    2 C31 HO32
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     HO32    1 O32
END   
HET    BMW             53
HETNAM     BMW 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihy
HETNAM   2 BMW dro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
FORMUL      BMW    C23 H22 N6 O2

RESIDUE   BMX     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O7     1 C7
CONECT      P      4 O6   O19  O17  O18
CONECT      O19    2 P    H19
CONECT      O17    1 P
CONECT      O18    2 P    H18
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H18    1 O18
xxCONECT      H19    1 O19
END   
HET    BMX             35
HETSYN     BMX 2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRA
HETSYN   2 BMX NOSE; N-acetyl-6-O-phosphono-alpha-D-mannosamine; 2-ace
HETSYN   3 BMX tamido-2-deoxy-6-O-phosphono-alpha-D-mannose; 2-acetami
HETSYN   4 BMX do-2-deoxy-6-O-phosphono-D-mannose; 2-acetamido-2-deoxy
HETSYN   5 BMX -6-O-phosphono-mannose
HETNAM     BMX 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose
FORMUL      BMX    C8 H16 N1 O9 P1

RESIDUE   BMZ     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    BMZ             32
HETNAM     BMZ 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      BMZ    C14 H13 N4 O1 1+

RESIDUE   BN1     28
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   O3   C7
CONECT      O3     2 C5   N2
CONECT      N2     2 O3   C6
CONECT      C6     3 C4   N2   O4
CONECT      O4     2 C6   H7
CONECT      C7     3 C5   N3   N6
CONECT      N3     2 C7   N4
CONECT      N4     3 N3   N5   C8
CONECT      N5     2 N4   N6
CONECT      N6     2 C7   N5
CONECT      C8     4 N4   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O4
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    BN1             28
HETSYN     BN1 2-ME-TET-AMPA
HETNAM     BN1 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)I
HETNAM   2 BN1 SOXAZOL-4-YL]PROPIONIC ACID
FORMUL      BN1    C8 H10 N6 O4

RESIDUE   BN2     52
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  CL2  C12
CONECT      CL2    1 C11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  O5   O4
CONECT      O5     2 C21  HO5
CONECT      O4     1 C21
CONECT      C13    3 C12  CL3  C14
CONECT      CL3    1 C13
CONECT      C14    3 C9   C13  H14
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO5    1 O5
CONECT      H14    1 C14
END   
HET    BN2             52
HETSYN     BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY
HETSYN   2 BN2 }-HEPTANOIC ACID
HETNAM     BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AM
HETNAM   2 BN2 INO)PHENOXY]HEPTANOIC ACID
FORMUL      BN2    C21 H21 Cl3 N2 O5

RESIDUE   BN3     43
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  CL3
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      CL3    1 C14
CONECT      C18    3 C17  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 C13
CONECT      HO4    1 O4
END   
HET    BN3             43
HETSYN     BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY
HETSYN   2 BN3 }-BUTYRIC ACID
HETNAM     BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AM
HETNAM   2 BN3 INO)PHENOXY]BUTANOIC ACID
FORMUL      BN3    C18 H15 Cl3 N2 O5

RESIDUE   BN4     49
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C9   C13  C19
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      C19    4 C14 H191 H192 H193
CONECT      C18    3 C17  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      C20    4 C13 H201 H202 H203
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BN4             49
HETSYN     BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHE
HETSYN   2 BN4 NOXY}-BUTYRIC ACID
HETNAM     BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-
HETNAM   2 BN4 DIMETHYLPHENOXY]BUTANOIC ACID
FORMUL      BN4    C20 H20 Cl2 N2 O5

RESIDUE   BN5     49
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C15    4 C14 H151 H152 H153
CONECT      C12    3 C11  C13  H12
CONECT      O3     2 C16  C13
CONECT      C16    4 O3   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O5   O4
CONECT      O5     2 C20  HO5
CONECT      O4     1 C20
CONECT      C13    3 C12  O3   C14
CONECT      C14    3 C9   C15  C13
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO5    1 O5
END   
HET    BN5             49
HETSYN     BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY
HETSYN   2 BN5 }-PENTANOIC ACID
HETNAM     BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-ME
HETNAM   2 BN5 THYLPHENOXY]PENTANOIC ACID
FORMUL      BN5    C20 H20 Cl2 N2 O5

RESIDUE   BN6    102
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5  H41A  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  N19 HN18
CONECT      C20    3 O21  N26  N19
CONECT      O21    1 C20
CONECT      C22    4 C23  N19 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      N26    3 C20  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    2 C33 HO32
CONECT      C33    4 C27  O32  C39  H33
CONECT      O34    1 C39
CONECT      C37    3 N40  C36  O38
CONECT      N40    3 C37  C41 HN40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  O50
CONECT      O49    2 C48 HO49
CONECT      O50    1 C48
CONECT      N19    3 N18  C20  C22
CONECT      N35    3 C36  C39 HN35
CONECT      C36    4 C37  N35 H361 H362
CONECT      O38    1 C37
CONECT      C39    3 C33  O34  N35
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN18    1 N18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     HO49    1 O49
CONECT     HN35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    BN6            102
HETNAM     BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL
HETNAM   2 BN6 )-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18
HETNAM   3 BN6 -OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID
FORMUL      BN6    C35 H52 N6 O9

RESIDUE   BN7     44
CONECT      O      1 C7
CONECT      C7     3 O    O1   C6
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C9   H1   H2
CONECT      C9     4 C8   C10  C11  H3
CONECT      C10    4 C9   H4   H5   H6
CONECT      C11    4 C9   H7   H8   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C5     4 C6   C4   H12  H13
CONECT      C4     4 C5   C3   H14  H15
CONECT      C3     4 C4   C2   H16  H17
CONECT      C2     4 C3   C12  S    H18
CONECT      C12    4 C2   N    C    H19
CONECT      N      3 C12  C13  H20
CONECT      C13    3 N    O2   N1
CONECT      O2     1 C13
CONECT      S      2 C2   C1
CONECT      C1     4 S    C    H21  H22
CONECT      C      4 C12  C1   N1   H23
CONECT      N1     3 C13  C    H24
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C12
CONECT      H20    1 N
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C
CONECT      H24    1 N1
END   
HET    BN7             44
HETNAM     BN7 2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno
HETNAM   2 BN7 [3,4-d]imidazol-4-yl]pentanoate
FORMUL      BN7    C14 H24 N2 O3 S1

RESIDUE   BNA     46
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A HB11 HB12
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B HB21 HB22
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
END   
HET    BNA             46
HETNAM     BNA BIS-(NAPHTHYL-1-METHYL) ACETIC ACID
FORMUL      BNA    C24 H20 O2

RESIDUE   BNB     87
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   C8
CONECT      C8     4 C6   H4   H5   H6
CONECT      C9     3 N7   C10  O11
CONECT      C12    3 C10  C13  H7
CONECT      C19    4 C18  C20  H8   H9
CONECT      C18    4 C19  N17  H10  H11
CONECT      C20    4 C19  C21  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N17  H16  H17
CONECT      C23    3 C1   C24  N28
CONECT      C16    3 C15  C10  H18
CONECT      C15    3 C16  C14  H19
CONECT      C24    3 C23  N25  H20
CONECT      N7     3 C5   C9   H21
CONECT      C10    3 C9   C12  C16
CONECT      O11    1 C9
CONECT      C13    3 C12  C14  H22
CONECT      C14    3 C15  C13  N17
CONECT      N17    3 C18  C22  C14
CONECT      N25    3 C24  C26  C30
CONECT      C26    3 N25  C27  O29
CONECT      C27    3 C26  N28  N31
CONECT      N28    2 C23  C27
CONECT      O29    1 C26
CONECT      C30    4 N25  H23  H24  H25
CONECT      N31    3 C27  C32  H26
CONECT      C32    3 N31  C33  C37
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C34  C36  C38
CONECT      C36    3 C35  C37  H29
CONECT      C37    3 C32  C36  H30
CONECT      C38    3 C35  N39  O40
CONECT      N39    3 C38  C41  C45
CONECT      O40    1 C38
CONECT      C41    4 N39  C42  H31  H32
CONECT      C42    4 C41  N43  H33  H34
CONECT      N43    3 C42  C44  C46
CONECT      C44    4 N43  C45  H36  H37
CONECT      C45    4 N39  C44  H38  H39
CONECT      C46    4 N43  H40  H41  H42
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C24
CONECT      H21    1 N7
CONECT      H22    1 C13
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 N31
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C45
CONECT      H39    1 C45
CONECT      H40    1 C46
CONECT      H41    1 C46
CONECT      H42    1 C46
END   
HET    BNB             87
HETNAM     BNB N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carb
HETNAM   2 BNB onyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl
HETNAM   3 BNB )benzamide
FORMUL      BNB    C36 H41 N7 O3

RESIDUE   BNC     66
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HB
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H111
CONECT      C12    4 C11  O12  C13 H112
CONECT      O12    2 C12  HO1
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      HB     1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H111    1 C11
CONECT     H112    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO1    1 O12
END   
HET    BNC             66
HETNAM     BNC 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL
FORMUL      BNC    C23 H40 O3

RESIDUE   BND     56
CONECT      CY1    4 O2  HY11 HY12 HY13
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 CY1  C2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   NX6  H92  H91
CONECT      NX6    3 C9   C12  HE
CONECT      C12    3 NX6  O12  C1G
CONECT      O12    1 C12
CONECT      C1G    3 C12  CD1  CD2
CONECT      CD1    3 C1G  CE1  HD1
CONECT      CE1    3 CD1  C1Z  HE1
CONECT      CD2    3 C1G  CE2  HD2
CONECT      CE2    3 CD2  C1Z  HE2
CONECT      C1Z    3 CE1  CE2  H1Z
CONECT     HY11    1 CY1
CONECT     HY12    1 CY1
CONECT     HY13    1 CY1
CONECT     HO1B    1 O1B
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HE     1 NX6
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      H1Z    1 C1Z
END   
HET    BND             56
HETSYN     BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC; methyl 5-acetamido
HETSYN   2 BND -3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alp
HETSYN   3 BND ha-D-galacto-non-2-ulosidonic acid; methyl 5-acetamido-
HETSYN   4 BND 3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-D-ga
HETSYN   5 BND lacto-non-2-ulosidonic acid; methyl 5-acetamido-3,5,9-t
HETSYN   6 BND rideoxy-9-[(phenylcarbonyl)amino]-D-glycero-galacto-non
HETSYN   7 BND -2-ulosidonic acid
HETNAM     BND methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)am
HETNAM   2 BND ino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic a
HETNAM   3 BND cid
FORMUL      BND    C19 H26 N2 O9

RESIDUE   BNE     68
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     3 C1   N8   O9
CONECT      C4     4 C1   C10  H41  H42
CONECT      C5     4 C1   C11  H51  H52
CONECT      C6     3 C2   C12  H61
CONECT      C7     3 C2   C13  H71
CONECT      N8     3 C3   C14  C15
CONECT      O9     1 C3
CONECT      C10    4 C4   C16 H101 H102
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    3 C6   O17  C18
CONECT      C13    3 C7   C18 H131
CONECT      C14    4 N8   C16 H141 H142
CONECT      C15    4 N8  H151 H152 H153
CONECT      C16    4 C10  C14 H161 H162
CONECT      O17    2 C12  C19
CONECT      C18    3 C12  C13 H181
CONECT      C19    3 O17  C20  C21
CONECT      C20    3 C19  C22  C23
CONECT      C21    3 C19  C24 H211
CONECT      C22    3 C20  C25 H221
CONECT      C23    2 C20  N26
CONECT      C24    3 C21  C25  C27
CONECT      C25    3 C22  C24 H251
CONECT      N26    1 C23
CONECT      C27    4 C24  C28  C29  N30
CONECT      C28    3 C27  N31  C32
CONECT      C29    4 C27 H291 H292 H293
CONECT      N30    3 C27 H301 H302
CONECT      N31    3 C28  C33  C34
CONECT      C32    3 C28  NZ  H321
CONECT      C33    3 N31  NZ  H331
CONECT      C34    4 N31 H341 H342 H343
CONECT      NZ     2 C32  C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    BNE             68
HETNAM     BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1
HETNAM   2 BNE -AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRIL
HETNAM   3 BNE E
FORMUL      BNE    C28 H33 N5 O2

RESIDUE   BNF     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C5   N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O16  H14
CONECT      O16    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C14
END   
HET    BNF             19
HETNAM     BNF N-BENZYLFORMAMIDE
FORMUL      BNF    C8 H9 N1 O1

RESIDUE   BNG     51
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BNG             51
HETSYN     BNG Beta-NONYLGLUCOSIDE; nonyl beta-D-glucoside; nonyl D-gl
HETSYN   2 BNG ucoside; nonyl glucoside
HETNAM     BNG nonyl beta-D-glucopyranoside
FORMUL      BNG    C15 H30 O6

RESIDUE   BNH    101
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5  H41A  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N26
CONECT      O21    1 C20
CONECT      C22    4 C19  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      N26    3 C20  C27  H26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C35
CONECT      O34    1 C35
CONECT      C35    3 C33  O34  N36
CONECT      N36    3 C35  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  O50
CONECT      O49    2 C48  H49
CONECT      O50    1 C48
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 O49
END   
HET    BNH            101
HETNAM     BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}
HETNAM   2 BNH -3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL
HETNAM   3 BNH }GLYCYL)AMINO](PHENYL)ACETIC ACID
FORMUL      BNH    C36 H51 N5 O9

RESIDUE   BNI     45
CONECT      C1     3 C10  O2   N17
CONECT      C10    4 C1   C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   C4   S1  H21A
CONECT      C6     4 C5   S1   H61  H62
CONECT      C4     4 C2   C5   N2   HC4
CONECT      C5     4 C6   C4   N1   HC5
CONECT      C3     3 O3   N1   N2
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT      N1     3 C5   C3  HN11
CONECT      N2     3 C4   C3  HN21
CONECT      S1     2 C2   C6
CONECT      N17    3 C1   C18 H171
CONECT      C18    3 N17  C20  C24
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      N25    3 C22  O26  O27
CONECT      O26    1 N25
CONECT      O27    1 N25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H21A    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HN11    1 N1
CONECT     HN21    1 N2
CONECT     H171    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    BNI             45
HETSYN     BNI BIOTINYL P-NITROANILINE
HETNAM     BNI 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOI
HETNAM   2 BNI C ACID (4-NITRO-PHENYL)-AMIDE
FORMUL      BNI    C16 H20 N4 O4 S1

RESIDUE   BNJ     37
CONECT      CAK    4 CAI  CAT  H1   H2
CONECT      CAI    4 CAK  CAJ  H3   H4
CONECT      CAJ    4 CAI  CAL  H5   H6
CONECT      CAL    4 CAJ  CAT  H7   H8
CONECT      CAT    4 CAK  CAL  NAM  H9
CONECT      NAM    3 CAT  SAU  H10
CONECT      SAU    4 NAM  OAB  OAC  CAQ
CONECT      OAB    1 SAU
CONECT      OAC    1 SAU
CONECT      CAQ    3 SAU  CAH  CAF
CONECT      CAH    3 CAQ  CAP  H11
CONECT      CAF    3 CAQ  CAD  H12
CONECT      CAD    3 CAF  CAE  H13
CONECT      CAE    3 CAD  CAP  H14
CONECT      CAP    3 CAH  CAE  CAR
CONECT      CAR    3 CAP  CAG  NAN
CONECT      CAG    3 CAR  SAO  H15
CONECT      SAO    2 CAG  CAS
CONECT      CAS    3 SAO  OAA  NAN
CONECT      OAA    1 CAS
CONECT      NAN    3 CAR  CAS  H16
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAT
CONECT      H10    1 NAM
CONECT      H11    1 CAH
CONECT      H12    1 CAF
CONECT      H13    1 CAD
CONECT      H14    1 CAE
CONECT      H15    1 CAG
CONECT      H16    1 NAN
END   
HET    BNJ             37
HETNAM     BNJ N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)ben
HETNAM   2 BNJ zenesulfonamide
FORMUL      BNJ    C14 H16 N2 O3 S2

RESIDUE   BNK     37
CONECT      CAK    4 CAI  CAU  H1   H2
CONECT      CAI    4 CAK  CAJ  H3   H4
CONECT      CAJ    4 CAI  CAL  H5   H6
CONECT      CAL    4 CAJ  CAU  H7   H8
CONECT      CAU    4 CAK  CAL  NAM  H9
CONECT      NAM    3 CAU  SAV  H10
CONECT      SAV    4 NAM  OAB  OAC  CAS
CONECT      OAB    1 SAV
CONECT      OAC    1 SAV
CONECT      CAS    3 SAV  CAH  CAP
CONECT      CAH    3 CAS  CAQ  H11
CONECT      CAP    3 CAS  CL   CAE
CONECT      CL     1 CAP
CONECT      CAE    3 CAP  CAF  H12
CONECT      CAF    3 CAE  CAQ  H13
CONECT      CAQ    3 CAH  CAF  CAR
CONECT      CAR    3 CAQ  CAG  NAN
CONECT      CAG    3 CAR  SAO  H14
CONECT      SAO    2 CAG  CAT
CONECT      CAT    3 SAO  OAA  NAN
CONECT      OAA    1 CAT
CONECT      NAN    3 CAR  CAT  H15
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAU
CONECT      H10    1 NAM
CONECT      H11    1 CAH
CONECT      H12    1 CAE
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 NAN
END   
HET    BNK             37
HETNAM     BNK 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol
HETNAM   2 BNK -4-yl)benzenesulfonamide
FORMUL      BNK    C14 H15 Cl1 N2 O3 S2

RESIDUE   BNL     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C2   C15  C17
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    BNL             22
HETNAM     BNL BIPHENYL
FORMUL      BNL    C12 H10

RESIDUE   BNM     48
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C25
CONECT      N03    3 C02  C04  H1
CONECT      C04    3 N03  C05  C24
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  C13
CONECT      C07    3 C06  C08  N12
CONECT      C08    3 C07  S09  H3
CONECT      S09    2 C08  C10
CONECT      C10    3 S09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C07  C10  H21
CONECT      C13    3 C06  C14  H4
CONECT      C14    3 C13  S15  C24
CONECT      S15    4 C14  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15  C19  H5
CONECT      C19    4 N18  C20  C23  H6
CONECT      C20    4 C19  C21  H7   H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C19  C22  H13  H14
CONECT      C24    3 C04  C14  H15
CONECT      C25    4 C02  C26  C27  H16
CONECT      C26    4 C25  C27  H17  H18
CONECT      C27    4 C25  C26  H19  H20
CONECT      H1     1 N03
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C13
CONECT      H5     1 N18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 N12
END   
HET    BNM             48
HETNAM     BNM N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-th
HETNAM   2 BNM iazol-4-yl)phenyl]cyclopropanecarboxamide
FORMUL      BNM    C18 H21 N3 O4 S2

RESIDUE   BNN     33
CONECT      N      3 CA   C11  H
CONECT      CA     4 N    C    C7   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 C11
CONECT      CH     4 C11 HH11 HH12 HH13
CONECT      C11    3 N    O1   CH
CONECT      N16    3 C15 H161 H162
CONECT      N17    2 C15  H17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 CA   C1   H71  H72
CONECT      C15    3 N16  N17  C4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HH11    1 CH
CONECT     HH12    1 CH
CONECT     HH13    1 CH
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H17    1 N17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HXT    1 OXT
END   
HET    BNN             33
HETNAM     BNN ACETYL-P-AMIDINOPHENYLALANINE
FORMUL      BNN    C12 H15 N3 O3

RESIDUE   BNO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    BNO             23
HETNAM     BNO NORLEUCINE BORONIC ACID
FORMUL      BNO    C5 H14 B1 N1 O2

RESIDUE   BNP     71
CONECT      O1     2 C1   C23
CONECT      C1     4 O1   C2   C22  H1
CONECT      C2     4 C1   C3   C20  H2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O2   C18
CONECT      O2     2 C6   C8
CONECT      C8     4 O2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O3  H101 H102
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      C18    3 C6   C19  H18
CONECT      C19    3 C3   C18  H19
CONECT      C20    4 C2   C21 H201 H202
CONECT      C21    4 C20  N0  H211 H212
CONECT      N0     3 C21  C22  HN0
CONECT      C22    4 C1   N0  H221 H222
CONECT      C23    4 O1   C24 H231 H232
CONECT      C24    3 C23  C33  C25
CONECT      C33    3 C24  C30  H33
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C32  H29
CONECT      C30    3 C33  C27  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C29  C31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN0    1 N0
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H33    1 C33
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    BNP             71
HETNAM     BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHY
HETNAM   2 BNP LMETHOXY)PIPERIDINE
FORMUL      BNP    C32 H35 N1 O3

RESIDUE   BNQ     44
CONECT      C10    3 C09  C11 H101
CONECT      C13    4 C12  C14 H132 H131
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C15  C19 H201
CONECT      C21    3 C22  C26  C14
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C21  C25 H261
CONECT      C05    3 N03  N04  S01
CONECT      C06    3 C07  C11  S01
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C06  N03
CONECT      C12    3 C13  N04  O02
CONECT      C14    4 C13  C15  C21 H141
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      N03    2 C05  C11
CONECT      N04    3 C05  C12 H041
CONECT      O02    1 C12
CONECT      S01    2 C05  C06
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H041    1 N04
END   
HET    BNQ             44
HETNAM     BNQ ~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
FORMUL      BNQ    C22 H18 N2 O1 S1

RESIDUE   BNR    150
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12  H12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    4 C4'  C7' HN'1 HN'2
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C7'    4 N4'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  C9A  C9B
CONECT      C1B    3 C2B  CK'  H1B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4'  C5B
CONECT      O4'    2 C4B  CL'
CONECT      C5B    3 C4B  C6B  CK'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    1 C6B
CONECT      C7B    3 C6B  C8B  CI'
CONECT      C8B    3 C7B  O8'  C9'
CONECT      O8'    2 C8B HO8'
CONECT      C9'    3 C8B  CA'  CG'
CONECT      CA'    4 C9'  OA'  CB' H10'
CONECT      OA'    2 CA'  C1D
CONECT      CB'    4 CA'  CC' HL'1 HL'2
CONECT      CC'    4 CB'  OC'  CD'  CF'
CONECT      OC'    2 CC' H12'
CONECT      CD'    3 CC'  OD'  CE'
CONECT      OD'    1 CD'
CONECT      CE'    4 CD' HK'1 HK'2 HK'3
CONECT      CF'    4 CC'  CG' HJ'1 HJ'2
CONECT      CG'    3 C9'  CF'  CH'
CONECT      CH'    3 CG'  OH'  CI'
CONECT      OH'    2 CH' H17'
CONECT      CI'    3 C7B  CH'  CJ'
CONECT      CJ'    3 CI'  OJ'  CK'
CONECT      OJ'    1 CJ'
CONECT      CK'    3 C1B  C5B  CJ'
CONECT      CL'    4 O4' HI'1 HI'2 HI'3
CONECT      C1D    4 OA'  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  H2B  H2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C4D    4 C3D  N4D  C5D  H4D
CONECT      N4D    4 C4D  C7D  HNB  HND
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  H6B  H6D  H6E
CONECT      C7D    4 N4D  C8D  H7B  H7D
CONECT      C8D    3 C7D  C1A  C1C
CONECT      C9A    3 C8'  C1A  H9A
CONECT      C9B    3 C8'  C1C  H9B
CONECT      C1A    3 C8D  C9A H9A'
CONECT      C1C    3 C8D  C9B H9B'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN'1    1 N4'
CONECT     HN'2    1 N4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2B
CONECT      H3B    1 C3B
CONECT     HO8'    1 O8'
CONECT     H10'    1 CA'
CONECT     HL'1    1 CB'
CONECT     HL'2    1 CB'
CONECT     H12'    1 OC'
CONECT     HK'1    1 CE'
CONECT     HK'2    1 CE'
CONECT     HK'3    1 CE'
CONECT     HJ'1    1 CF'
CONECT     HJ'2    1 CF'
CONECT     H17'    1 OH'
CONECT     HI'1    1 CL'
CONECT     HI'2    1 CL'
CONECT     HI'3    1 CL'
CONECT      H1D    1 C1D
CONECT      H2B    1 C2D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H4D    1 C4D
CONECT      HNB    1 N4D
CONECT      HND    1 N4D
CONECT      H5D    1 C5D
CONECT      H6B    1 C6D
CONECT      H6D    1 C6D
CONECT      H6E    1 C6D
CONECT      H7B    1 C7D
CONECT      H7D    1 C7D
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT     H9A'    1 C1A
CONECT     H9B'    1 C1C
END   
HET    BNR            150
HETSYN     BNR WP652
HETNAM     BNR BIS-DAUNORUBICIN
FORMUL      BNR    C62 H66 N2 O20 2+

RESIDUE   BNS     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S1   C5
CONECT      S1     4 C4   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      O3     2 S1   H61
CONECT      H61    1 O3
END   
HET    BNS             16
HETNAM     BNS benzenesulfonic acid
FORMUL      BNS    C6 H6 O3 S1

RESIDUE   BNT     24
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAC  CAE  HAD
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAE  OAB  CAG
CONECT      OAB    1 CAF
CONECT      CAG    3 CAF BRAH  CAL
CONECT     BRAH    1 CAG
CONECT      CAL    3 CAG  CAM  CAK
CONECT      CAM    4 CAL HAM1 HAM2 HAM3
CONECT      CAK    3 CAL  OAN  CAJ
CONECT      OAN    1 CAK
CONECT      CAJ    3 CAE  CAK BRAI
CONECT     BRAI    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    BNT             24
HETSYN     BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE; DBMIB
HETNAM     BNT 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE
FORMUL      BNT    C10 H10 Br2 O2

RESIDUE   BNU     41
CONECT      BR     1 CAP
CONECT      CAP    3 BR   CAF  CAR
CONECT      CAF    3 CAP  CAT  H1
CONECT      CAT    3 CAF  CAS  CAU
CONECT      CAS    3 CAT  OAC  CAQ
CONECT      OAC    1 CAS
CONECT      CAQ    3 CAS  CAO  CAH
CONECT      CAO    3 CAQ  OAD  OAB
CONECT      OAD    1 CAO
CONECT      OAB    2 CAO  H2
CONECT      CAH    3 CAQ  NAW  H3
CONECT      NAW    3 CAH  CAI  CAU
CONECT      CAI    4 NAW  CAA  H4   H5
CONECT      CAA    4 CAI  H6   H7   H8
CONECT      CAU    3 CAT  NAW  CAG
CONECT      CAG    3 CAU  CAR  H9
CONECT      CAR    3 CAP  CAG  NAV
CONECT      NAV    3 CAR  CAL  CAM
CONECT      CAL    4 NAV  CAJ  H10  H11
CONECT      CAJ    4 CAL  NAN  H12  H13
CONECT      NAN    3 CAJ  CAK  H14
CONECT      CAK    4 NAN  CAM  H16  H17
CONECT      CAM    4 NAV  CAK  H18  H19
CONECT      H1     1 CAF
CONECT      H2     1 OAB
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAN
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAM
CONECT      H19    1 CAM
END   
HET    BNU             41
HETNAM     BNU 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroqui
HETNAM   2 BNU noline-3-carboxylic acid
FORMUL      BNU    C16 H18 Br1 N3 O3

RESIDUE   BNV     47
CONECT      C01    3 C02  O01  O02
CONECT      C02    4 C01  C03  H1   H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  C07  H9   H10
CONECT      C07    4 C06  C08  H11  H12
CONECT      C08    4 C07  C09  H13  H14
CONECT      C09    4 C08  C10  H15  H16
CONECT      C10    4 C09  C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  C14  H21
CONECT      C13    4 C12  C15  H22  H23
CONECT      C14    4 C12  H24  H25  H26
CONECT      C15    4 C13  H27  H28  H29
CONECT      O01    1 C01
CONECT      O02    2 C01  H30
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 O02
END   
HET    BNV             47
HETNAM     BNV (12S)-12-methyltetradecanoic acid
FORMUL      BNV    C15 H30 O2

RESIDUE   BNW     80
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1     2 C1   PB
CONECT      O3     2 C3   C2E
CONECT      O4     2 P    C4
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H8
CONECT      N2     3 C2   C7   H9
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H10  H11  H12
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1   O1B  O2B  O3A
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C1D    4 N1U  C2D  O4D  H13
CONECT      C1E    3 O1E  C2E  O2E
CONECT      O1E    1 C1E
CONECT      N1U    3 C1D  C2U  C6U
CONECT      O2A    2 PA   H14
CONECT      O2B    2 PB   H15
CONECT      C2D    4 C1D  O2D  C3D  H16
CONECT      O2D    2 C2D  H17
CONECT      C2E    4 O3   C1E  C3E  H18
CONECT      O2E    2 C1E  H19
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H20
CONECT      O3D    2 C3D  H21
CONECT      C3E    4 C2E  H22  H23  H24
CONECT      N3U    3 C2U  C4U  H25
CONECT      C4D    4 C3D  O4D  C5D  H26
CONECT      O4D    2 C1D  C4D
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5D    4 C4D  O5D  H27  H28
CONECT      O5D    2 PA   C5D
CONECT      C5U    3 C4U  C6U  H29
CONECT      C6U    3 N1U  C5U  H30
CONECT      O1P    2 P    H31
CONECT      O2P    2 P    H32
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O6
CONECT      H9     1 N2
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C1D
xxCONECT      H14    1 O2A
xxCONECT      H15    1 O2B
CONECT      H16    1 C2D
CONECT      H17    1 O2D
CONECT      H18    1 C2E
CONECT      H19    1 O2E
CONECT      H20    1 C3D
CONECT      H21    1 O3D
CONECT      H22    1 C3E
CONECT      H23    1 C3E
CONECT      H24    1 C3E
CONECT      H25    1 N3U
CONECT      H26    1 C4D
CONECT      H27    1 C5D
CONECT      H28    1 C5D
CONECT      H29    1 C5U
CONECT      H30    1 C6U
xxCONECT      H31    1 O1P
xxCONECT      H32    1 O2P
END   
HET    BNW             80
HETNAM     BNW UDP-N-acetyl-muramic acid-4'phosphate
FORMUL      BNW    C20 H32 N3 O22 P3

RESIDUE   BNX     29
CONECT      OAN    2 PAM  H1A
CONECT      PAM    4 OAN  OAO  OAP  O2
CONECT      OAO    1 PAM
CONECT      OAP    2 PAM  H2A
CONECT      O2     2 PAM  C2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
xxCONECT      H1A    1 OAN
xxCONECT      H2A    1 OAP
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    BNX             29
HETSYN     BNX 2-O-phosphono-beta-D-glucose; 2-O-phosphono-D-glucose; 
HETSYN   2 BNX 2-O-phosphono-glucose
HETNAM     BNX 2-O-phosphono-beta-D-glucopyranose
FORMUL      BNX    C6 H13 O9 P1

RESIDUE   BNY     32
CONECT      O1     1 C9
CONECT      C2     3 C1   C10  N
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C11    3 C12  C10  H5
CONECT      C13    3 N1   C1   C12
CONECT      O3     1 N1
CONECT      N1     3 C13  O3   O2
CONECT      O2     1 N1
CONECT      C1     3 C2   C13  C
CONECT      C      4 C1   H6   H7   H8
CONECT      C12    3 C11  C13  H9
CONECT      C10    3 C2   C11  H10
CONECT      N      3 C2   C3   H11
CONECT      C3     3 C4   N    C8
CONECT      C8     3 C7   C3   C9
CONECT      C9     3 O1   C8   O
CONECT      O      2 C9   H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C12
CONECT      H10    1 C10
CONECT      H11    1 N
CONECT      H12    1 O
END   
HET    BNY             32
HETNAM     BNY 2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
FORMUL      BNY    C14 H12 N2 O4

RESIDUE   BNZ     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BNZ             12
HETNAM     BNZ BENZENE
FORMUL      BNZ    C6 H6

RESIDUE   BO0     23
CONECT      O4     2 C4   H1
CONECT      C4     4 O4   C5   C3   H2
CONECT      C5     4 C4   C6   C7   H3
CONECT      C6     4 C5   O6   H4   H5
CONECT      O6     2 C6   H6
CONECT      C3     4 C4   O3   C2   H7
CONECT      O3     2 C3   H8
CONECT      C2     4 C3   O1   C1   H9
CONECT      O1     2 C2   C1
CONECT      C1     4 C2   O1   C7   H10
CONECT      C7     4 C5   C1   H11  H12
CONECT      H1     1 O4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O6
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C7
CONECT      H12    1 C7
END   
HET    BO0             23
HETNAM     BO0 (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxa
HETNAM   2 BO0 bicyclo[4.1.0]heptane-2,3-diol
FORMUL      BO0    C7 H12 O4

RESIDUE   BO1     40
CONECT      S1     4 O1   O2A  N1   C1A
CONECT      O1     1 S1
CONECT      O2A    1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1A    3 S1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  N2
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6
CONECT      N2     3 C4A  C1   HN2
CONECT      C1     4 N2   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O5     2 C1   C5
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6     1 C6A
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BO1             40
HETSYN     BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE;
HETSYN   2 BO1  N-(4-sulfamoylphenyl)-beta-D-glucosylamine; N-(4-sulfa
HETSYN   3 BO1 moylphenyl)-D-glucosylamine; N-(4-sulfamoylphenyl)-gluc
HETSYN   4 BO1 osylamine
HETNAM     BO1 N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine
FORMUL      BO1    C12 H18 N2 O7 S1

RESIDUE   BO2     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22  B26  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      B26    3 C21  O27  O28
CONECT      O27    2 B26  H27
CONECT      O28    2 B26  H28
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 O27
CONECT      H28    1 O28
END   
HET    BO2             53
HETSYN     BO2 BORTEZOMIB
HETNAM     BO2 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-
HETNAM   2 BO2 YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      BO2    C19 H25 B1 N4 O4

RESIDUE   BO3      7
CONECT      B      3 O1   O2   O3
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    BO3              7
HETNAM     BO3 BORIC ACID
FORMUL      BO3    B1 H3 O3

RESIDUE   BO4      9
CONECT      B      4 O1   O2   O3   O4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      O4     2 B    HO4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    BO4              9
HETNAM     BO4 BORATE ION
FORMUL      BO4    B1 H4 O4 1-

RESIDUE   BO5     49
CONECT      O3     1 C18
CONECT      C18    3 O3   N    C17
CONECT      N      3 C18  C    C1
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C17    3 C18  C16  C12
CONECT      C16    3 C17  O2   C15
CONECT      O2     2 C16  H2
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O1   C13
CONECT      O1     2 C14  H1
CONECT      C13    3 C14  CL   C12
CONECT      CL     1 C13
CONECT      C12    3 C17  C13  C11
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  O    C9
CONECT      O      1 C10
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 N    C2  H11C H12C
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 O2
CONECT      H15    1 C15
CONECT      H1     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
END   
HET    BO5             49
HETNAM     BO5 (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZAB
HETNAM   2 BO5 ICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DION
HETNAM   3 BO5 E
FORMUL      BO5    C19 H24 Cl1 N1 O4

RESIDUE   BO6     56
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C18  C31  C20
CONECT      C31    4 N19  H9N  H9O  H31
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  C15
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C7   H3
CONECT      C7     3 C14  C6   C8
CONECT      C6     3 C7   C3   H6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C2   H9
CONECT      C2     3 C9   N1   C3
CONECT      N1     3 C2   C5   H1
CONECT      C3     3 C6   C2   C4
CONECT      C4     3 C3   C10  C5
CONECT      C10    3 C4   C11  H10
CONECT      C5     3 N1   C4   C13
CONECT      C13    3 C5   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  C22
CONECT      C22    3 C11  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    3 C26  C30  C28
CONECT      C30    4 N27  H30  H9L  H9M
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H9N    1 C31
CONECT      H9O    1 C31
CONECT      H31    1 C31
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1     1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H9L    1 C30
CONECT      H9M    1 C30
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    BO6             56
HETNAM     BO6 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-c
HETNAM   2 BO6 arbazole
FORMUL      BO6    C28 H25 N3 2+

RESIDUE   BO7     23
CONECT      O11    1 C12
CONECT      C12    3 O11  C13  OXT
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  O19  C17
CONECT      O19    2 C18  C22
CONECT      C22    4 O19 H221 H222 H223
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  O20
CONECT      O20    2 C14  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      OXT    2 C12 HOXT
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HOXT    1 OXT
END   
HET    BO7             23
HETNAM     BO7 2,6-DIMETHOXYBENZOIC ACID
FORMUL      BO7    C9 H10 O4

RESIDUE   BO8     38
CONECT      O1     1 C1
CONECT      C1     3 O1   N    CA1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    B    CB   HA
CONECT      B      4 CA   OB1  OB2  OX0
CONECT      OB1    2 B    HB1
CONECT      OB2    2 B    HB2
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      CA1    4 C1   CB1 HA11 HA12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  NZ1  CZ1  HE1
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CZ1    3 CE1  O    OH1
CONECT      O      2 CZ1  HB
CONECT      OH1    1 CZ1
CONECT      OX0    2 B    HX0
CONECT      H      1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT      HB1    1 OB1
CONECT      HB2    1 OB2
CONECT      HX0    1 OX0
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT      HB     1 O
END   
HET    BO8             38
HETNAM     BO8 (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID
FORMUL      BO8    C9 H20 B1 N2 O6 1-

RESIDUE   BO9     82
CONECT      O36    1 C35
CONECT      C35    3 O36  O37  N34
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C41  C40  C39
CONECT      C41    4 C38 H411 H412 H413
CONECT      C40    4 C38 H401 H402 H403
CONECT      C39    4 C38 H391 H392 H393
CONECT      N34    3 C35  C30  H34
CONECT      C30    4 N34  C31  C29  H30
CONECT      C31    3 C30  O33  O32
CONECT      O33    1 C31
CONECT      O32    2 C31  H32
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C26 H281 H282
CONECT      C26    3 C28  O27  N25
CONECT      O27    1 C26
CONECT      N25    3 C26  C9   H25
CONECT      C9     4 N25  C7   C10  H9
CONECT      C7     3 C9   O8   N6
CONECT      O8     1 C7
CONECT      N6     3 C7   C4   HN6
CONECT      C4     4 N6   C5   B1   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      B1     3 C4   O3   O2
CONECT      O3     2 B1   HO3
CONECT      O2     2 B1   HO2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H34    1 N34
CONECT      H30    1 C30
CONECT      H32    1 O32
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 N25
CONECT      H9     1 C9
CONECT      HN6    1 N6
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    BO9             82
HETSYN     BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
HETNAM     BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBO
HETNAM   2 BO9 NYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINA
HETNAM   3 BO9 MIDE
FORMUL      BO9    C26 H41 B1 N4 O10

RESIDUE   BOA     14
CONECT      O6     2 C6   H6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   BR   N3
CONECT      BR     1 C2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    BOA             14
HETNAM     BOA 2-BROMO-6-HYDROXY-PURINE
FORMUL      BOA    C5 H3 Br1 N4 O1

RESIDUE   BOB     66
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1 HN1A
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      O11    1 C1
CONECT      O12    2 C1  HO12
CONECT      O31    2 C3  HO31
CONECT      O32    1 C3
CONECT      C40    4 C42  C54  SG2  H40
CONECT      C42    4 C40  C43  O60  H42
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  H47 H47A H47B
CONECT      C54    4 C40  C55  H54 H54A
CONECT      C55    4 C54  O56  H55 H55A
CONECT      O56    2 C55 HO56
CONECT      O60    2 C42 HO60
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 C40  CB2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HO12    1 O12
CONECT     HO31    1 O31
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     HO56    1 O56
CONECT     HO60    1 O60
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
END   
HET    BOB             66
HETSYN     BOB L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl
HETSYN   2 BOB )heptyl]-L-cysteinylglycine
HETNAM     BOB (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,
HETNAM   2 BOB 4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxo
HETNAM   3 BOB pentanoic acid
FORMUL      BOB    C19 H35 N3 O8 S1

RESIDUE   BOC     18
CONECT      O1     1 C
CONECT      C      3 O1   O2   O3
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      O3     2 C    H3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H3     1 O3
END   
HET    BOC             18
HETNAM     BOC TERT-BUTYL HYDROGEN CARBONATE
FORMUL      BOC    C5 H10 O3

RESIDUE   BOD     50
CONECT      C18    3 N5   N6   C15
CONECT      C17    3 N5   N7   N4
CONECT      C16    3 N4   C15  H1
CONECT      C12    4 C11  N3   H2   H3
CONECT      C11    4 C12  N2   H4   H5
CONECT      C9     3 C8   N2   C10
CONECT      N5     2 C18  C17
CONECT      C13    4 N3   C14  H6   H7
CONECT      C8     3 C9   C7   H8
CONECT      C6     3 C7   C5   H9
CONECT      N7     3 C17  H10  H11
CONECT      C4     3 N1   C3   H12
CONECT      N1     2 C4   C1
CONECT      C2     3 C3   N    H13
CONECT      C3     3 C4   C2   C5
CONECT      N4     2 C17  C16
CONECT      N6     3 C18  H14  H15
CONECT      C15    3 C18  C16  N3
CONECT      N3     3 C12  C13  C15
CONECT      C14    4 C13  N2   H16  H17
CONECT      N2     3 C11  C9   C14
CONECT      C7     3 C8   C6   H18
CONECT      C10    3 C9   C5   H19
CONECT      C5     3 C6   C3   C10
CONECT      N      2 C2   C1
CONECT      C1     3 N1   N    O
CONECT      O      2 C1   C
CONECT      C      4 O    H20  H21  H22
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C8
CONECT      H9     1 C6
CONECT      H10    1 N7
CONECT      H11    1 N7
CONECT      H12    1 C4
CONECT      H13    1 C2
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C7
CONECT      H19    1 C10
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    BOD             50
HETNAM     BOD 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}
HETNAM   2 BOD pyrimidine-2,4-diamine
FORMUL      BOD    C19 H22 N8 O1

RESIDUE   BOE     57
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  CE'
CONECT      CE'    4 OD'  CF' HE'1 HE'2
CONECT      CF'    3 CE'  CG'  CK'
CONECT      CG'    3 CF'  CH'  HG'
CONECT      CH'    3 CG'  CI'  HH'
CONECT      CI'    3 CH'  CJ'  HI'
CONECT      CJ'    3 CI'  CK'  HJ'
CONECT      CK'    3 CF'  CJ'  HK'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT      HG'    1 CG'
CONECT      HH'    1 CH'
CONECT      HI'    1 CI'
CONECT      HJ'    1 CJ'
CONECT      HK'    1 CK'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    BOE             57
HETNAM     BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      BOE    C19 H25 N2 O10 P1

RESIDUE   BOF     54
CONECT      C11    4 N10  H1   H2   H3
CONECT      C12    4 C08  H4   H5   H6
CONECT      C14    4 N07  C28  C29  H7
CONECT      C15    3 C02  N16  N19
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C15  C01  C03
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H10
CONECT      N07    3 C14  C04  C08
CONECT      C08    4 C12  N07  C09  H11
CONECT      C09    3 C08  N10  O13
CONECT      N10    3 C11  C05  C09
CONECT      O13    1 C09
CONECT      N16    2 C15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  N19  C27
CONECT      N19    3 C15  C18  C20
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C20  C24  H15
CONECT      C26    4 C23  H16  H17  H18
CONECT      C27    4 C18  H19  H20  H21
CONECT      C28    4 C14  C29  H22  H23
CONECT      C29    4 C14  C28  H24  H25
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    BOF             54
HETNAM     BOF (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methyl
HETNAM   2 BOF phenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(
HETNAM   3 BOF 1H)-one
FORMUL      BOF    C23 H25 N5 O1

RESIDUE   BOG     48
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    BOG             48
HETSYN     BOG Beta-Octylglucoside; octyl beta-D-glucoside; octyl D-gl
HETSYN   2 BOG ucoside; octyl glucoside
HETNAM     BOG octyl beta-D-glucopyranoside
FORMUL      BOG    C14 H28 O6

RESIDUE   BOH     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      CB     4 CA   H5   H6   H7
CONECT      CAA    4 CAN  H8   H9   H10
CONECT      CAG    3 CAH  CAI  H11
CONECT      CAH    3 CAG  CAP  H12
CONECT      CAI    3 CAG  CAQ  H13
CONECT      CAJ    3 CAP  CAQ  H14
CONECT      CAN    3 CAA  CAS  OAD
CONECT      CAP    3 CAH  CAJ  OAF
CONECT      CAQ    3 CAI  CAJ  CAT
CONECT      CAR    3 NAK  NAL  SAM
CONECT      CAS    3 CAN  CAT  NAK
CONECT      CAT    3 CAQ  CAS  SAM
CONECT      NAK    2 CAR  CAS
CONECT      NAL    3 C    CAR  H15
CONECT      OAD    1 CAN
CONECT      OAF    2 CAP  H16
CONECT      SAM    2 CAR  CAT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 NAL
CONECT      H16    1 OAF
END   
HET    BOH             36
HETNAM     BOH (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1
HETNAM   2 BOH ,3-thiazol-2-yl]propanamide
FORMUL      BOH    C14 H15 N3 O3 S1

RESIDUE   BOI     59
CONECT      O8     1 C15
CONECT      C15    3 O8   N2   N
CONECT      N2     3 C15  C14  C6
CONECT      C14    4 N2   H19  H17  H18
CONECT      C6     3 N2   N1   C5
CONECT      N1     2 C6   O7
CONECT      O7     2 N1   C7
CONECT      C7     4 O7   C8   H12  H11
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H16
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C12  CL   C10
CONECT      CL     1 C11
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C8   C10  H13
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C5   N    H9
CONECT      N      3 C15  C4   C3
CONECT      C3     4 N    O6   C16  H1
CONECT      O6     2 C3   C2
CONECT      C16    4 C3   O9   C17  H20
CONECT      O9     2 C16  H21
CONECT      C17    4 C16  O10  C2   H22
CONECT      O10    2 C17  H23
CONECT      C2     4 O6   C17  C1   H
CONECT      C1     4 C2   O5   H7   H8
CONECT      O5     2 C1   P1
CONECT      P1     4 O5   O3   O4   C
CONECT      O3     1 P1
CONECT      O4     2 P1   H6
CONECT      C      4 P1   P    H4   H5
CONECT      P      4 C    O    O2   O1
CONECT      O      1 P
CONECT      O2     2 P    H3
CONECT      O1     2 P    H2
CONECT      H19    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H12    1 C7
CONECT      H11    1 C7
CONECT      H16    1 C13
CONECT      H15    1 C12
CONECT      H14    1 C10
CONECT      H13    1 C9
CONECT      H10    1 C5
CONECT      H9     1 C4
CONECT      H1     1 C3
CONECT      H20    1 C16
CONECT      H21    1 O9
CONECT      H22    1 C17
CONECT      H23    1 O10
CONECT      H      1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
xxCONECT      H6     1 O4
CONECT      H4     1 C
CONECT      H5     1 C
xxCONECT      H3     1 O2
xxCONECT      H2     1 O1
END   
HET    BOI             59
HETNAM     BOI [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophen
HETNAM   2 BOI yl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-y
HETNAM   3 BOI l]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosph
HETNAM   4 BOI oryl]methylphosphonic acid
FORMUL      BOI    C18 H24 Cl N3 O11 P2

RESIDUE   BOJ     47
CONECT      C15    3 C16  C14  H1
CONECT      C1     4 C2   C    H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   N1
CONECT      C8     4 C7   N5   H6   H7
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   N3   N
CONECT      C6     3 N    N2   N1
CONECT      C7     4 C8   N4   H8   H9
CONECT      C9     4 C10  N5   H10  H11
CONECT      N3     3 C5   H12  H13
CONECT      N      2 C5   C6
CONECT      N2     3 C6   H14  H15
CONECT      N1     2 C3   C6
CONECT      C      4 C1   H16  H17  H18
CONECT      N4     3 C4   C7   C10
CONECT      C10    4 C9   N4   H19  H20
CONECT      N5     3 C8   C9   C11
CONECT      C11    3 N5   C16  C12
CONECT      C16    3 C15  C11  H21
CONECT      C14    3 C15  C13  H22
CONECT      C13    3 C14  C12  H23
CONECT      C12    3 C11  C13  H24
CONECT      H1     1 C15
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 N3
CONECT      H13    1 N3
CONECT      H14    1 N2
CONECT      H15    1 N2
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C16
CONECT      H22    1 C14
CONECT      H23    1 C13
CONECT      H24    1 C12
END   
HET    BOJ             47
HETNAM     BOJ 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diami
HETNAM   2 BOJ ne
FORMUL      BOJ    C17 H24 N6

RESIDUE   BOL     26
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BOL             26
HETNAM     BOL 2-iodo-N-phenylbenzamide
FORMUL      BOL    C13 H10 I1 N1 O1

RESIDUE   BOM     47
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C4   H21  H22
CONECT      C4     4 C2   C7   H41  H42
CONECT      C7     4 C4   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  C16 H131 H132
CONECT      C16    4 C13  C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      C22    4 C19  C25 H221 H222
CONECT      C25    4 C22  C28 H251 H252
CONECT      C28    3 C25  C31 H281
CONECT      C31    3 C28  C33 H311
CONECT      C33    3 C31  C35 H331
CONECT      C35    3 C33  C37 H351
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  C42 H391 H392
CONECT      C42    4 C39 H421 H422 H423
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    BOM             47
HETSYN     BOM BOMBYKOL
HETNAM     BOM HEXADECA-10,12-DIEN-1-OL
FORMUL      BOM    C16 H30 O1

RESIDUE   BON     39
CONECT      B      3 O3   C4   O4
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   N2   O2
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C1   S1   HN2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 B    C7
CONECT      C4     3 B    C3   C5
CONECT      O4     2 B    C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   C8   C9   C10
CONECT      C8     4 O4   C7   C11  C12
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C12    4 C8   H12 H12A H12B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    BON             39
HETNAM     BON N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pheny
HETNAM   2 BON l]sulfamide
FORMUL      BON    C12 H19 B1 N2 O4 S1

RESIDUE   BOP     16
CONECT      C2     3 C3   O1   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 C2   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      BR1    1 C5
CONECT      C1     3 C2   C6   H1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
END   
HET    BOP             16
HETNAM     BOP 1-BROMO-4-METHOXYBENZENE
FORMUL      BOP    C7 H7 Br1 O1

RESIDUE   BOQ     35
CONECT      C4     3 O8   O9   C1
CONECT      C6     4 C2   N10  H1   H2
CONECT      C7     3 C3   C11  O5
CONECT      C13    4 C11  H3   H4   H5
CONECT      C15    4 C11  H6   H7   H8
CONECT      C16    4 C12  H9   H10  H11
CONECT      C12    4 C16  O8   H12  H13
CONECT      O8     2 C4   C12
CONECT      O9     1 C4
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C7   C1   H14
CONECT      C11    4 C7   C13  C15  C14
CONECT      C14    4 C11  H15  H16  H17
CONECT      O5     2 C7   C2
CONECT      C2     3 C6   C1   O5
CONECT      N10    3 C6   H18  H19
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C3
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 N10
CONECT      H19    1 N10
END   
HET    BOQ             35
HETNAM     BOQ ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxyla
HETNAM   2 BOQ te
FORMUL      BOQ    C12 H19 N1 O3

RESIDUE   BOR     27
CONECT      O1     2 B    HO1
CONECT      B      3 O1   O2   CA
CONECT      O2     2 B    HO2
CONECT      CA     4 B    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    BOR             27
HETSYN     BOR BORO ARGININE
HETNAM     BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORO
HETNAM   2 BOR NIC ACID
FORMUL      BOR    C5 H15 B1 N4 O2

RESIDUE   BOS     32
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C4   C7   HN2
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  S2
CONECT      S2     2 C13  HS2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HS2    1 S2
END   
HET    BOS             32
HETNAM     BOS N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
FORMUL      BOS    C13 H12 N2 O3 S2

RESIDUE   BOT     14
CONECT      C8     3 N1   S1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   C10  C14
CONECT      S1     2 C8   C10
CONECT      C10    3 C9   S1   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    BOT             14
HETNAM     BOT BENZOTHIAZOLE
FORMUL      BOT    C7 H5 N1 S1

RESIDUE   BOU     53
CONECT      S1     2 C1   C3
CONECT      C1     4 S1   C2   C6   C7
CONECT      C2     4 C1   N1   C8   H3
CONECT      N1     3 C2   C3   HN4
CONECT      C3     4 S1   N1   C4   H5
CONECT      C4     4 C3   C5   N2   H6
CONECT      C5     3 C4   O1   HO8
CONECT      O1     1 C5
CONECT      C6     4 C1   H9   H9A  H9B
CONECT      C7     4 C1   H10 H10A H10B
CONECT      C8     3 C2   O2   O3
CONECT      O2     2 C8  HO12
CONECT      O3     1 C8
CONECT      N2     3 C4   C9  HN14
CONECT      C9     3 N2   O4   C10
CONECT      O4     1 C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C21  H27
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  O5   O6
CONECT      O5     2 C22 HO30
CONECT      O6     1 C22
CONECT      H3     1 C2
CONECT      HN4    1 N1
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      HO8    1 C5
CONECT      H9     1 C6
CONECT      H9A    1 C6
CONECT      H9B    1 C6
CONECT      H10    1 C7
CONECT     H10A    1 C7
CONECT     H10B    1 C7
CONECT     HO12    1 O2
CONECT     HN14    1 N2
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT     HO30    1 O5
END   
HET    BOU             53
HETSYN     BOU CBAP, open form; benzoyl-6-amino penicilloic acid, open
HETSYN   2 BOU  form
HETNAM     BOU (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]a
HETNAM   2 BOU mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo
HETNAM   3 BOU xylic acid
FORMUL      BOU    C22 H22 N2 O6 S1

RESIDUE   BOV     60
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C11  C16  N18
CONECT      C24    4 C28  C23  C25  H3
CONECT      C26    4 C25  N27  H4   H5
CONECT      C28    3 C24  N27  O29
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      C04    4 C02  C05  H13  H14
CONECT      C05    4 C04  N06  C19  H15
CONECT      N06    3 C05  C07  H16
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  N18
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C11  F13  C14
CONECT      F13    1 C12
CONECT      C14    3 C15  C12  H17
CONECT      C16    3 C15  C17  H18
CONECT      N18    3 C17  C09  H19
CONECT      C19    3 C05  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  N22  H20
CONECT      N22    3 N21  C23  C30
CONECT      C23    4 C24  N22  H21  H22
CONECT      C25    4 C24  C26  H23  H24
CONECT      N27    3 C26  C28  H25
CONECT      O29    1 C28
CONECT      C30    3 N22  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  F33  H26  H27
CONECT      F33    1 C32
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C05
CONECT      H16    1 N06
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 N18
CONECT      H20    1 N21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N27
CONECT      H26    1 C32
CONECT      H27    1 C32
END   
HET    BOV             60
HETNAM     BOV 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-
HETNAM   2 BOV [[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazi
HETNAM   3 BOV nyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole
HETNAM   4 BOV -2-carboxamide
FORMUL      BOV    C22 H27 F2 N5 O4

RESIDUE   BOW     32
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 S1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C1   S1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    BOW             32
HETSYN     BOW n-Octyl sulfamate
HETNAM     BOW octyl sulfamate
FORMUL      BOW    C8 H19 N1 O3 S1

RESIDUE   BOX     15
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2'
END   
HET    BOX             15
HETNAM     BOX BENZOIC ACID
FORMUL      BOX    C7 H6 O2

RESIDUE   BOY     24
CONECT      CAA    4 CAJ HAA3 HAA2 HAA1
CONECT      CAF    3 CAH  CAJ HAF1
CONECT      CAG    3 CAI  CAJ HAG1
CONECT      CAH    3 CAF  CAK HAH1
CONECT      CAI    3 CAG  CAK HAI1
CONECT      CAJ    3 CAA  CAF  CAG
CONECT      CAK    3 CAH  CAI  CAL
CONECT      CAL    4 CAK  OAC  PAM HAL1
CONECT      OAB    2 PAM  H1
CONECT      OAC    2 CAL HAC1
CONECT      OAD    2 PAM  H2
CONECT      OAE    1 PAM
CONECT      PAM    4 CAL  OAB  OAD  OAE
CONECT     HAA3    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA1    1 CAA
CONECT     HAF1    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAL1    1 CAL
xxCONECT      H1     1 OAB
CONECT     HAC1    1 OAC
xxCONECT      H2     1 OAD
END   
HET    BOY             24
HETNAM     BOY [(R)-hydroxy(4-methylphenyl)methyl]phosphonic acid
FORMUL      BOY    C8 H11 O4 P1

RESIDUE   BOZ     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N1   N2   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C4   C8   ZN
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1'  N1'  N2'  H7'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  ZN
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     3 C8   C8'  O9
CONECT      O9     1 C9
CONECT      ZN     2 N3   N3'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BOZ             45
HETNAM     BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC
FORMUL      BOZ    C17 H18 N8 O1 Zn1 2+

RESIDUE    BP     39
CONECT      C10    4 C9   C1A H101 H102
CONECT      C9     4 C10  C8   O9   H9
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6A  O7   H7
CONECT      C6A    3 C7   C6   C1A
CONECT      C6     3 C6A  C5A  H6
CONECT      C5A    3 C6   C5   C2C
CONECT      C5     3 C5A  C4   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C3A    3 C4   C3   C2B
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C2A  H1
CONECT      C2A    3 C1   C2B  C12
CONECT      C2B    3 C3A  C2A  C2C
CONECT      C2C    3 C5A  C2B  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C11    3 C12  C1B  H11
CONECT      C1B    3 C2C  C11  C1A
CONECT      C1A    3 C10  C6A  C1B
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
END   
HET    BP              39
HETNAM     BP  (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYR
HETNAM   2 BP  ENE
FORMUL      BP     C20 H16 O3

RESIDUE   BP0     29
CONECT      S18    2 C32  C1
CONECT      N26    2 N28  C33
CONECT      N27    3 C31  H1   H2
CONECT      N28    2 N26  C31
CONECT      C30    4 C32  C33  H3   H4
CONECT      C31    3 N27  N28  S35
CONECT      C32    4 S18  C30  H5   H6
CONECT      C33    3 N26  C30  S35
CONECT      S35    2 C31  C33
CONECT      H1     1 N27
CONECT      H2     1 N27
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      C1     4 S18  C2   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     3 C2   N1   S1
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   S1   N3
CONECT      S1     2 C3   C6
CONECT      N3     3 C6   H11  H12
CONECT      H6     1 C32
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N3
CONECT      H12    1 N3
END   
HET    BP0             29
HETNAM     BP0 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol
HETNAM   2 BP0 -2-amine)
FORMUL      BP0    C8 H12 N6 S3

RESIDUE   BP1     13
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   BR   C5
CONECT      BR     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   H8
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    BP1             13
HETSYN     BP1 BROMOPURINE
HETNAM     BP1 6-BROMO-7H-PURINE
FORMUL      BP1    C5 H3 Br1 N4

RESIDUE   BP2     36
CONECT      C2     4 C3   C7   C8   C11
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     4 C2   C5   C9   C10
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      P1     4 O1   O2   O3   O
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     2 C3   P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BP2             36
HETNAM     BP2 (+)-BORNYL DIPHOSPHATE
FORMUL      BP2    C10 H17 O7 P2 3-

RESIDUE   BP3     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CL1    1 CB2
CONECT      HA2    1 OA2
CONECT      HA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    BP3             24
HETNAM     BP3 2'-CHLORO-BIPHENYL-2,3-DIOL
FORMUL      BP3    C12 H9 Cl1 O2

RESIDUE   BP4     28
CONECT      CA     4 C    C5   HA1  HA2
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      C2     3 C3   C1   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CA   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C11    3 C23  C26  H11
CONECT      C18    3 C20  C23  H18
CONECT      C20    3 C2   C18  C25
CONECT      C23    3 C11  C18  H23
CONECT      C25    3 C20  C26  H25
CONECT      C26    3 C11  C25  H26
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      O2     2 C    H12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H12    1 O2
END   
HET    BP4             28
HETNAM     BP4 biphenyl-4-ylacetic acid
FORMUL      BP4    C14 H12 O2

RESIDUE   BP5     31
CONECT      C9     3 C8   C12  C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C3   N2
CONECT      C5     3 C4   C1   H5
CONECT      C4     3 C5   N1   H4
CONECT      C3     3 C6   C2   N1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C5   C2   H1
CONECT      C12    4 C9   C13 H121 H122
CONECT      C11    3 C9   N2   H11
CONECT      N1     2 C4   C3
CONECT      N2     2 C6   C11
CONECT      C13    4 C12  C14  N    H13
CONECT      C14    3 C13  O1   O2
CONECT      O1     2 C14  HO1
CONECT      O2     1 C14
CONECT      N      3 C13  HN1  HN2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    BP5             31
HETNAM     BP5 3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE
FORMUL      BP5    C13 H13 N3 O2

RESIDUE   BP6     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CL2
CONECT      CL1    1 CB2
CONECT      CL2    1 CB6
CONECT      HA2    1 OA2
CONECT      HA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
END   
HET    BP6             24
HETNAM     BP6 2',6'-DICHLORO-BIPHENYL-2,6-DIOL
FORMUL      BP6    C12 H8 Cl2 O2

RESIDUE   BP7     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  OA4  CA5
CONECT      OA4    2 CA4  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      HA2    1 CA2
CONECT      HA3    1 OA3
CONECT      HA4    1 OA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    BP7             24
HETSYN     BP7 3,4-DIHYDROXYBIPHENYL
HETNAM     BP7 1,1'-BIPHENYL-3,4-DIOL
FORMUL      BP7    C12 H10 O2

RESIDUE   BP8     31
CONECT      C1     4 C32  H1   H2   C2
CONECT      C32    4 C1   C30  H3   H8
CONECT      C30    4 C32  C33  H4   H5
CONECT      C33    3 C30  S35  N26
CONECT      S35    2 C33  C31
CONECT      N26    2 C33  N28
CONECT      N28    2 N26  C31
CONECT      C31    3 S35  N28  N27
CONECT      N27    3 C31  H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C32
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 N27
CONECT      H7     1 N27
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   S1   N1
CONECT      S1     2 C4   C6
CONECT      C6     3 S1   N2   N3
CONECT      N2     2 C6   N1
CONECT      N1     2 C4   N2
CONECT      N3     3 C6   H13  H14
CONECT      H8     1 C32
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N3
CONECT      H14    1 N3
END   
HET    BP8             31
HETNAM     BP8 5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)
FORMUL      BP8    C9 H14 N6 S2

RESIDUE   BP9     28
CONECT      N26    2 N28  C33
CONECT      N27    3 C31  H1   H2
CONECT      N28    2 N26  C31
CONECT      C30    4 C32  C33  H3   H4
CONECT      C31    3 N27  N28  S35
CONECT      C32    4 C30  H5   H6   C1
CONECT      C33    3 N26  C30  S35
CONECT      S35    2 C31  C33
CONECT      H1     1 N27
CONECT      H2     1 N27
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      C1     4 C32  C2   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     3 C2   N1   S1
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   S1   N3
CONECT      S1     2 C3   C6
CONECT      N3     3 C6   H11  H12
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N3
CONECT      H12    1 N3
END   
HET    BP9             28
HETNAM     BP9 5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)
FORMUL      BP9    C8 H12 N6 S2

RESIDUE   BPA     39
CONECT      C10    4 C9   C1A H101 H102
CONECT      C9     4 C10  C8   O9   H9
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6A  O7   H7
CONECT      C6A    3 C7   C6   C1A
CONECT      C6     3 C6A  C5A  H6
CONECT      C5A    3 C6   C5   C2C
CONECT      C5     3 C5A  C4   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C3A    3 C4   C3   C2B
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C2A  H1
CONECT      C2A    3 C1   C2B  C12
CONECT      C2B    3 C3A  C2A  C2C
CONECT      C2C    3 C5A  C2B  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C11    3 C12  C1B  H11
CONECT      C1B    3 C2C  C11  C1A
CONECT      C1A    3 C10  C6A  C1B
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
END   
HET    BPA             39
HETNAM     BPA 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE
FORMUL      BPA    C20 H16 O3

RESIDUE   BPB    139
CONECT      C1     4 C2   O2A  H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      NA     2 C1A  C4A
CONECT      NB     3 C1B  C4B H171
CONECT      NC     2 C1C  C4C
CONECT      ND     3 C1D  C4D H181
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    1 CGA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C2A    4 C1A  C3A  CAA  H42
CONECT      O2A    2 C1   CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    4 C1C  C3C  CMC  H43
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CED  CGD
CONECT      C3A    4 C2A  C4A  CMA  H44
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    3 C3D  CBD  OBD
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    4 CAB  HBB HBBA HBBB
CONECT      OBB    1 CAB
CONECT      CBC    4 CAC  HBC HBCA  H55
CONECT      CBD    4 CAD  CGD  CHA  HBD
CONECT      OBD    1 CAD
CONECT      CED    4 O2D  HED HEDA HEDB
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    3 C1C  C4B  HHC
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H171    1 NB
CONECT     H181    1 ND
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H42    1 C2A
CONECT      H43    1 C2C
CONECT      H44    1 C3A
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      H55    1 CBC
CONECT      HBD    1 CBD
CONECT      HED    1 CED
CONECT     HEDA    1 CED
CONECT     HEDB    1 CED
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    BPB            139
HETNAM     BPB BACTERIOPHEOPHYTIN B
FORMUL      BPB    C55 H74 N4 O6

RESIDUE   BPC     39
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C3B
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C5B
CONECT      C6     3 C5A  C7   C4'
CONECT      C7     3 C6   C8   C1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C5B
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C3B
CONECT      C3B    3 C3A  C1A  C5B
CONECT      C5B    3 C5A  C8A  C3B
CONECT      C1'    4 C7   O1'  C2'  H1'
CONECT      O1'    2 C1'  HA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C4'    4 C6   C3' H4'1 H4'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      HA     1 O1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    BPC             39
HETNAM     BPC (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9-
HETNAM   2 BPC TRIOL
FORMUL      BPC    C20 H16 O3

RESIDUE   BPD     42
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      O1     2 C13  C21
CONECT      O2     1 C14
CONECT      O3     2 C14  HO3
CONECT      O4     1 C22
CONECT      O5     2 C22  HO5
CONECT      N1     3 C6   C8   C16
CONECT      C1     4 F1   F2   F3   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 O1   C8   C12
CONECT      C14    3 O2   O3   C12
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 O1   C16  C20
CONECT      C22    3 O4   O5   C20
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BPD             42
HETNAM     BPD N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLI
HETNAM   2 BPD C ACID
FORMUL      BPD    C21 H12 F3 N1 O5

RESIDUE   BPE     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   C05
CONECT      C05    4 SG   C08 H051 H052
CONECT      C      4 CA   O    H1   H2
CONECT      O      2 C    HO
CONECT      C08    4 C05  C09 H081 H082
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09 H101 H102
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    BPE             26
HETSYN     BPE S-PROPYLAMINE-L-CYSTEINE
HETNAM     BPE (2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL
FORMUL      BPE    C6 H16 N2 O1 S1

RESIDUE   BPF     53
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 CA   CA'
CONECT      CA     3 C1   O1   CB
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   HN1  H23
CONECT      N2     3 C7   C8   H24
CONECT      C8     4 N2   C9   H8   H25
CONECT      C9     4 C8   H91  H92  H93
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    3 C7' HN11 HN12
CONECT      N2'    3 C7'  C8'  H26
CONECT      C8'    4 N2'  C9' H8'1 H8'2
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H23    1 N1
CONECT      H24    1 N2
CONECT      H25    1 C8
CONECT      H26    1 N2'
END   
HET    BPF             53
HETSYN     BPF DB185; FURAMIDINE DERIVATIVE
HETNAM     BPF N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethy
HETNAM   2 BPF lylidene]})diethanaminium
FORMUL      BPF    C22 H26 N4 O1 2+

RESIDUE   BPG     39
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C12 H2'1 H2'2
CONECT      C12    4 C2'  C1' H121 H122
CONECT      C1'    4 C12  N9  H1'1 H1'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   C01 HN21
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C04    3 C05  C03 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C01 H061
CONECT      C01    3 N2   C06  C02
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C04  C02 H031
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H021    1 C02
CONECT     H031    1 C03
END   
HET    BPG             39
HETNAM     BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
FORMUL      BPG    C15 H17 N5 O2

RESIDUE   BPH    141
CONECT      O1D    1 CGD
CONECT      CGD    3 O1D  O2D  CBD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      CBD    4 CGD  CHA  CAD  HBD
CONECT      CHA    3 CBD  C4D  C1A
CONECT      C4D    3 CHA  C3D  ND
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C1D    3 C2D  ND   CHD
CONECT      ND     3 C4D  C1D  HD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H3C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2C    4 C3C  CMC  C1C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C1C    3 C2C  NC   CHC
CONECT      NC     2 C4C  C1C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OBB    1 CAB
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  HB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 CHB  C3A  NA
CONECT      C3A    4 C4A  CMA  C2A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    4 C3A  C1A  CAA  H2A
CONECT      C1A    3 CHA  C2A  NA
CONECT      NA     2 C4A  C1A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H1C1 H1C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C5     4 C3   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      HBD    1 CBD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HD     1 ND
CONECT      HHD    1 CHD
CONECT      H3C    1 C3C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HHC    1 CHC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HB     1 NB
CONECT      HHB    1 CHB
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2A    1 C2A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BPH            141
HETNAM     BPH BACTERIOPHEOPHYTIN A
FORMUL      BPH    C55 H76 N4 O6

RESIDUE   BPI     37
CONECT      C1     4 C2   C13 H11A H12A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C14  H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C18  H8
CONECT      C9     3 C10  C18  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C1   C14  C16
CONECT      C14    3 C4   C5   C13
CONECT      C15    3 C6   C7   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C9   C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BPI             37
HETSYN     BPI 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE
HETNAM     BPI (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO
HETNAM   2 BPI L
FORMUL      BPI    C18 H16 O3

RESIDUE   BPJ     37
CONECT      C1     4 C2   C13 H11A H12A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C14  H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C18  H8
CONECT      C9     3 C10  C18  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C1   C14  C16
CONECT      C14    3 C4   C5   C13
CONECT      C15    3 C6   C7   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C9   C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BPJ             37
HETSYN     BPJ 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE
HETNAM     BPJ (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO
HETNAM   2 BPJ L
FORMUL      BPJ    C18 H16 O3

RESIDUE   BPK     39
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C19    3 C18  C20  H19
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  C15  H20
CONECT      C16    3 C17  C15  H16
CONECT      C2     3 C3   C7   C1
CONECT      C17    3 C18  C16  C21
CONECT      C15    3 C20  C16  O14
CONECT      C9     3 C10  C13  N8
CONECT      C10    3 C9   C12  O11
CONECT      C1     3 C2   N8   O11
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C21    4 C17  O22  H21 H21A
CONECT      C13    4 C9   O14  H13 H13A
CONECT      N8     2 C9   C1
CONECT      O11    2 C10  C1
CONECT      O22    2 C21 HO22
CONECT      O14    2 C15  C13
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO22    1 O22
END   
HET    BPK             39
HETNAM     BPK {3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}m
HETNAM   2 BPK ethanol
FORMUL      BPK    C18 H17 N1 O3

RESIDUE   BPL     41
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   N21
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  C20
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C5   C13
CONECT      C15    3 C4   C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C17    3 C9   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      N21    3 C8   C22  H21
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H24    1 N24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    BPL             41
HETSYN     BPL 6-[3-METHYLUREAYL]-BENZO[A]PYRENE
HETNAM     BPL 1-BENZO[A]PYREN-6-YL-3-METHYL-UREA
FORMUL      BPL    C22 H16 N2 O1

RESIDUE   BPM     37
CONECT      C0     4 C1A  C1B HC01 HC02
CONECT      C1A    3 C0   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C5A    3 C6A  C4A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C4A    3 C3A  C5A  O1A
CONECT      O1A    2 C4A  PA
CONECT      PA     4 O1A  O2A  O3A  O4A
CONECT      O2A    1 PA
CONECT      O3A    2 PA  HOA3
CONECT      O4A    2 PA  HOA4
CONECT      C1B    3 C0   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C4B    3 C3B  C5B  O1B
CONECT      O1B    2 C4B  PB
CONECT      PB     4 O1B  O2B  O3B  O4B
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT      O4B    2 PB  HOB4
CONECT     HC01    1 C0
CONECT     HC02    1 C0
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
xxCONECT     HOA3    1 O3A
xxCONECT     HOA4    1 O4A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
xxCONECT     HOB3    1 O3B
xxCONECT     HOB4    1 O4B
END   
HET    BPM             37
HETSYN     BPM bis-(para-phosphophenyl)
HETNAM     BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
FORMUL      BPM    C13 H14 O8 P2

RESIDUE   BPN     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      N1     3 C4   O4   O5
CONECT      O1     2 C7   HO1
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    BPN             18
HETNAM     BPN PARANITROBENZYL ALCOHOL
FORMUL      BPN    C7 H7 N1 O3

RESIDUE   BPO     63
CONECT      C22    3 C19  C23  C27
CONECT      C1     3 C5   C    H1
CONECT      N1     3 C9  HN11 HN12
CONECT      C2     3 C3   C    H2
CONECT      C7     4 C6   C10  N    H7
CONECT      C6     3 C7   O    N3
CONECT      C5     3 C1   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C9
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C7   C11  C15
CONECT      C9     3 N1   C3   N2
CONECT      C8     3 C5   O1   N
CONECT      C12    3 C11  C13  H12
CONECT      C17    4 C16  C18 H171 H172
CONECT      C16    4 C17  N3  H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    3 C22  C18  O2
CONECT      C20    4 C18  C21 H201 H202
CONECT      C      3 C1   C2   H
CONECT      O      1 C6
CONECT      O1     1 C8
CONECT      N      3 C7   C8   HA
CONECT      N2     2 C9   HB
CONECT      N3     3 C6   C16  C21
CONECT      O2     1 C19
CONECT      C21    4 C20  N3  H211 H212
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 C
CONECT      HA     1 N
CONECT      HB     1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    BPO             63
HETNAM     BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINY
HETNAM   2 BPO L)-2-OXO-1-PHENYLETHYL]BENZAMIDE
FORMUL      BPO    C28 H28 N4 O3

RESIDUE   BPP     51
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  N12  C17
CONECT      N12    3 C4   C11  H1
CONECT      C13    3 C1   N14  N15
CONECT      N14    3 C13 H141 H142
CONECT      N15    2 C13 H151
CONECT      C17    3 C11  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C33  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C33    4 C22  C35 H331 H332
CONECT      C35    3 C33  C38  C42
CONECT      C38    3 C35  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C35  C41  H42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 N15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H1     1 N12
END   
HET    BPP             51
HETSYN     BPP 5-amidinoindole-4-benzylpiperidin
HETNAM     BPP 2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximi
HETNAM   2 BPP damide
FORMUL      BPP    C22 H24 N4 O1

RESIDUE   BPQ     37
CONECT      C2     3 N1   N3   N2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C10  C8
CONECT      C10    4 C7   N11  H10 H10A
CONECT      N11    3 C10  C14 HN11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      C14    3 N11  O15  O16
CONECT      O15    1 C14
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C17    4 C20  C19  C18  O16
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O16    2 C14  C17
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    BPQ             37
HETNAM     BPQ tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d
HETNAM   2 BPQ ]pyrimidin-5-yl)methyl]carbamate
FORMUL      BPQ    C12 H17 N5 O3

RESIDUE   BPR     32
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      O1     2 B    HO1
CONECT      N1     3 C    C1   C2
CONECT      C1     4 N1   C4   H11  H12
CONECT      C2     4 N1   C3   B    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C1   C3   H41  H42
CONECT      O2     2 B    HO2
CONECT      B      3 O1   C2   O2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
END   
HET    BPR             32
HETNAM     BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-
HETNAM   2 BPR YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-Y
HETNAM   3 BPR L]-L-PROLINAMIDE
FORMUL      BPR    C9 H17 B1 N2 O3

RESIDUE   BPS     25
CONECT      CX1    3 CX2  CX6  H1
CONECT      CX2    3 CX1  CX3  CX7
CONECT      CX3    3 CX2  CX4  SX1
CONECT      CX4    3 CX3  CX5  HX4
CONECT      CX5    3 CX4  CX6  HX5
CONECT      CX6    3 CX1  CX5  HX6
CONECT      CX7    3 CX2  CX8  CXC
CONECT      CX8    3 CX7  CX9  HX8
CONECT      CX9    3 CX8  CXA  HX9
CONECT      CXA    3 CX9  CXB HX10
CONECT      CXB    3 CXA  CXC HX11
CONECT      CXC    3 CX7  CXB HX12
CONECT      SX1    3 CX3  OX1  OX2
CONECT      OX1    2 SX1  HX1
CONECT      OX2    1 SX1
CONECT      H1     1 CX1
CONECT      HX4    1 CX4
CONECT      HX5    1 CX5
CONECT      HX6    1 CX6
CONECT      HX8    1 CX8
CONECT      HX9    1 CX9
CONECT     HX10    1 CXA
CONECT     HX11    1 CXB
CONECT     HX12    1 CXC
CONECT      HX1    1 OX1
END   
HET    BPS             25
HETSYN     BPS BIPHENYL-2-SULFINIC ACID
HETNAM     BPS 1,1'-BIPHENYL-2-SULFINIC ACID
FORMUL      BPS    C12 H10 O2 S1

RESIDUE   BPT     38
CONECT      PT1    4 CL1  N1   N3   N4
CONECT      CL1    1 PT1
CONECT      N1     4 PT1  C1  HN11 HN12
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   N2  HC41 HC42
CONECT      N2     4 C4   PT2 HN21 HN22
CONECT      PT2    4 N2   N5   N6   CL2
CONECT      N3     4 PT1 HN31 HN32 HN33
CONECT      N4     4 PT1 HN41 HN42 HN43
CONECT      N5     4 PT2 HN51 HN52 HN53
CONECT      N6     4 PT2 HN61 HN62 HN63
CONECT      CL2    1 PT2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    BPT             38
HETSYN     BPT 1,1/T,T
HETNAM     BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPL
HETNAM   2 BPT EX
FORMUL      BPT    C4 H24 Cl2 N6 Pt2

RESIDUE   BPU     22
CONECT      OAA    1 CAK
CONECT      BR     1 CAJ
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAF  CAJ  HAD
CONECT      CAE    3 CAC  CAM  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAC  NAO  HAG
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      NAI    3 CAK  CAL HNAI
CONECT      CAJ    3 BR   CAD  CAH
CONECT      CAK    3 OAA  NAI  CAM
CONECT      CAL    3 CAH  NAI  CAN
CONECT      CAM    3 CAE  CAK  NAO
CONECT      CAN    3 CAF  CAL  NAO
CONECT      NAO    3 CAG  CAM  CAN
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HNAI    1 NAI
END   
HET    BPU             22
HETNAM     BPU 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
FORMUL      BPU    C11 H7 Br1 N2 O1

RESIDUE   BPV     10
CONECT      BR     1 C3
CONECT      C3     4 BR   C2   H3   H3A
CONECT      C2     3 C3   O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO2    1 O2
END   
HET    BPV             10
HETSYN     BPV Bromopyruvic acid; 3-bromo-2-oxopropanoic acid
HETNAM     BPV Bromopyruvate
FORMUL      BPV    C3 H3 Br O3

RESIDUE   BPW     23
CONECT      C4     3 C7   C1   H1
CONECT      C5     3 C8   C1   H2
CONECT      C7     3 C4   C3   H3
CONECT      C8     3 C5   C3   H4
CONECT      C10    4 C3   C11  H5   H6
CONECT      C1     3 C4   C5   CL2
CONECT      CL2    1 C1
CONECT      C3     3 C7   C8   C10
CONECT      C11    4 C10  C9   H7   H8
CONECT      C9     4 C11  N6   H9   H10
CONECT      N6     3 C9   H11  H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N6
CONECT      H12    1 N6
END   
HET    BPW             23
HETNAM     BPW 3-(4-chlorophenyl)propan-1-amine
FORMUL      BPW    C9 H12 Cl1 N1

RESIDUE   BPX     34
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAI    3 CAJ  CAE  HAI
CONECT      CAE    3 CAI  CAD  HAE
CONECT      CAD    3 CAE  CAL  HAD
CONECT      CAL    3 CAD  CAK  HAL
CONECT      CAK    3 CAJ  CAL  CAF
CONECT      CAF    4 CAK  CAB  HAF HAFA
CONECT      CAB    4 CAF  CAC  CAA  HAB
CONECT      CAC    3 CAB  OAO  OAN
CONECT      OAO    1 CAC
CONECT      OAN    2 CAC HOAN
CONECT      CAA    4 CAB  CAG  HAA HAAA
CONECT      CAG    4 CAA  OAP  OAQ  CAH
CONECT      OAP    2 CAG HOAP
CONECT      OAQ    2 CAG HOAQ
CONECT      CAH    4 CAG  NAM  HAH HAHA
CONECT      NAM    3 CAH  OAS  OAR
CONECT      OAS    1 NAM
CONECT      OAR    1 NAM
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAB    1 CAB
CONECT     HOAN    1 OAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HOAP    1 OAP
CONECT     HOAQ    1 OAQ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    BPX             34
HETNAM     BPX (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic ac
HETNAM   2 BPX id
FORMUL      BPX    C12 H15 N1 O6

RESIDUE   BPY     24
CONECT      CK1    3 CK2  CK6 HCK1
CONECT      CK2    3 CK1  CK3  CK7
CONECT      CK3    3 CK2  CK4  OK2
CONECT      CK4    3 CK3  CK5  OK1
CONECT      CK5    3 CK4  CK6 HCK5
CONECT      CK6    3 CK1  CK5 HCK6
CONECT      CK7    3 CK2  CK8  CKC
CONECT      CK8    3 CK7  CK9 HCK8
CONECT      CK9    3 CK8  CKA HCK9
CONECT      CKA    3 CK9  CKB HC10
CONECT      CKB    3 CKA  CKC HC11
CONECT      CKC    3 CK7  CKB HC12
CONECT      OK1    2 CK4 H0K1
CONECT      OK2    2 CK3 HOK2
CONECT     HCK1    1 CK1
CONECT     HCK5    1 CK5
CONECT     HCK6    1 CK6
CONECT     HCK8    1 CK8
CONECT     HCK9    1 CK9
CONECT     HC10    1 CKA
CONECT     HC11    1 CKB
CONECT     HC12    1 CKC
CONECT     H0K1    1 OK1
CONECT     HOK2    1 OK2
END   
HET    BPY             24
HETNAM     BPY BIPHENYL-2,3-DIOL
FORMUL      BPY    C12 H10 O2

RESIDUE   BPZ     40
CONECT      O2     2 C16  HO2
CONECT      C16    3 O2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C7   H14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C7   H18
CONECT      C7     3 C14  C18  C5
CONECT      C5     4 C7   C8   C4   C6
CONECT      C8     4 C5   C1   H8   H8A
CONECT      C1     4 C8   C2   H1   H1A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C6     3 C5   C13  C9
CONECT      C13    3 C6   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  O1   C10
CONECT      O1     2 C11  HO1
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C6   C10  H9
CONECT      HO2    1 O2
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HO1    1 O1
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    BPZ             40
HETSYN     BPZ 4,4-Cyclohexylidenebisphenol, bisphenol Z
HETNAM     BPZ 4,4'-cyclohexane-1,1-diyldiphenol
FORMUL      BPZ    C18 H20 O2

RESIDUE   BQ0     79
CONECT      C12    4 C08  H1   H2   H3
CONECT      C14    4 C15  C18  N07  H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C14  C17  H11  H12
CONECT      C19    3 C02  N20  N23
CONECT      C21    3 C32  N20  N22
CONECT      C24    3 C25  C29  N23
CONECT      C25    3 C24  C31  C26
CONECT      C28    3 C29  C27  H13
CONECT      C29    3 C24  C28  H14
CONECT      C31    4 C25  H15  H16  H17
CONECT      C32    3 C21  O33  N34
CONECT      C01    3 C02  C06  H18
CONECT      C02    3 C19  C01  C03
CONECT      C03    3 C02  C04  H19
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H20
CONECT      N07    3 C14  C04  C08
CONECT      C08    4 C12  N07  C09  H21
CONECT      C09    3 C08  N10  O13
CONECT      N10    3 C05  C09  C11
CONECT      C11    4 N10  H23  H24  H25
CONECT      O13    1 C09
CONECT      N20    2 C19  C21
CONECT      N22    2 C21  N23
CONECT      N23    3 C19  C24  N22
CONECT      C26    3 C25  C27  H27
CONECT      C27    3 C28  C26  C30
CONECT      C30    4 C27  H28  H29  H30
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C39
CONECT      C35    4 N34  C36  H31  H32
CONECT      C36    4 C35  N37  H33  H34
CONECT      N37    3 C36  C38  C40
CONECT      C38    4 N37  C39  H36  H37
CONECT      C39    4 N34  C38  H38  H39
CONECT      C40    4 N37  H40  H41  H42
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C01
CONECT      H19    1 C03
CONECT      H20    1 C06
CONECT      H21    1 C08
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H27    1 C26
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C40
END   
HET    BQ0             79
HETNAM     BQ0 (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methy
HETNAM   2 BQ0 lpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dime
HETNAM   3 BQ0 thyl-3,4-dihydroquinoxalin-2(1H)-one
FORMUL      BQ0    C31 H39 N7 O2

RESIDUE   BQ1     68
CONECT      BR     1 C35
CONECT      O02    2 C06  H02
CONECT      O03    2 C17  C37
CONECT      N04    3 C11  C25  C26
CONECT      N05    2 C17  C24
CONECT      C06    4 O02  C07  C08  C09
CONECT      C07    4 C06  C10  C12  H07
CONECT      C08    4 C06  C11 H081 H082
CONECT      C09    3 C06  C13  C14
CONECT      C10    3 C07  C15  C17
CONECT      C11    4 N04  C08 H111 H112
CONECT      C12    3 C07  C18  C19
CONECT      C13    3 C09  C16  C21
CONECT      C14    3 C09  C20  H14
CONECT      C15    3 C10  C22  H15
CONECT      C16    3 C13  C23  C27
CONECT      C17    3 O03  N05  C10
CONECT      C18    3 C12  C28  H18
CONECT      C19    3 C12  C29  H19
CONECT      C20    3 C14  C23  H20
CONECT      C21    3 C13  C30  H21
CONECT      C22    3 C15  C24  C33
CONECT      C23    3 C16  C20  H23
CONECT      C24    3 N05  C22  C34
CONECT      C25    4 N04 H251 H252 H253
CONECT      C26    4 N04 H261 H262 H263
CONECT      C27    3 C16  C32  H27
CONECT      C28    3 C18  C31  H28
CONECT      C29    3 C19  C31  H29
CONECT      C30    3 C21  C32  H30
CONECT      C31    3 C28  C29  H31
CONECT      C32    3 C27  C30  H32
CONECT      C33    3 C22  C35  H33
CONECT      C34    3 C24  C36  H34
CONECT      C35    3 BR   C33  C36
CONECT      C36    3 C34  C35  H36
CONECT      C37    4 O03 H371 H372 H373
CONECT      H02    1 O02
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H36    1 C36
END   
HET    BQ1             68
HETNAM     BQ1 Bedaquiline
FORMUL      BQ1    C32 H31 Br1 N2 O2

RESIDUE   BQ2     27
CONECT      N1     3 C5   C3   C2
CONECT      C4     3 C6   C11  C3
CONECT      C5     4 N1   C8   H1   H2
CONECT      C6     3 C4   C8   C12
CONECT      C8     4 C5   C6   H3   H4
CONECT      C13    3 C14  C11  H5
CONECT      C12    3 C6   C14  H6
CONECT      C14    3 C13  C12  H7
CONECT      C11    3 C4   C13  H8
CONECT      C3     4 N1   C4   H9   H10
CONECT      C2     3 N1   O7   C9
CONECT      O7     1 C2
CONECT      C9     4 C2   O10  H11  H12
CONECT      O10    2 C9   H13
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O10
END   
HET    BQ2             27
HETNAM     BQ2 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethan
HETNAM   2 BQ2 one
FORMUL      BQ2    C11 H13 N1 O2

RESIDUE   BQ3     38
CONECT      C2     4 C4   C1   C3   O5
CONECT      C4     4 C2   H1   H2   H3
CONECT      C6     3 O5   O7   N8
CONECT      C1     4 C2   H4   H5   H6
CONECT      C3     4 C2   H7   H8   H9
CONECT      O5     2 C2   C6
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   C18
CONECT      C9     4 N8   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  N15  C16
CONECT      N15    3 C14  H16  H17
CONECT      C16    3 C14  C17  H18
CONECT      C17    3 C11  C16  C18
CONECT      C18    4 N8   C17  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 N15
CONECT      H17    1 N15
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
END   
HET    BQ3             38
HETNAM     BQ3 tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carbox
HETNAM   2 BQ3 ylate
FORMUL      BQ3    C14 H20 N2 O2

RESIDUE   BQ4     23
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  C09  H2
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H4
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C15  C07
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      O01    1 C02
CONECT      O03    2 C02  H8
CONECT      O05    2 C04  H9
CONECT      O08    1 C07
CONECT      O14    2 C13  H10
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H4     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 O03
CONECT      H9     1 O05
CONECT      H10    1 O14
END   
HET    BQ4             23
HETSYN     BQ4 3-hydroxy-phenyldiketoacid
HETNAM     BQ4 (2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic aci
HETNAM   2 BQ4 d
FORMUL      BQ4    C10 H8 O5

RESIDUE   BQ5     31
CONECT      N1     3 C6   N2   C3
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   N2   C9
CONECT      C6     3 N1   C13  C12
CONECT      C7     4 C4   C11  H1   H2
CONECT      C8     4 C3   C11  H3   H4
CONECT      C13    3 C6   C14  H5
CONECT      C15    3 C12  C16  H6
CONECT      C12    3 C6   C15  H7
CONECT      C16    3 C15  C14  H8
CONECT      C14    3 C13  C16  H9
CONECT      N2     2 N1   C5
CONECT      C3     3 N1   C4   C8
CONECT      C11    4 C7   C8   H10  H11
CONECT      C9     4 C5   N10  H12  H13
CONECT      N10    3 C9   H14  H15
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C14
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 N10
CONECT      H15    1 N10
END   
HET    BQ5             31
HETNAM     BQ5 (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)m
HETNAM   2 BQ5 ethanamine
FORMUL      BQ5    C13 H15 N3

RESIDUE   BQ6     54
CONECT      C      3 C03  C41  H
CONECT      C01    3 C02  C42  H04
CONECT      C1     4 C5   H11  H12  H13
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C    C02  F
CONECT      C5     3 C1   N6   C11
CONECT      N6     3 C5   C8   H7
CONECT      C8     3 N6   C9   S28
CONECT      C9     3 C8   C11  H10
CONECT      C11    3 C5   C9   C12
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C23
CONECT      C15    4 N14  C18  H17  H16
CONECT      C18    4 C15  C19  C23  C26
CONECT      C19    4 C18  H22  H20  H21
CONECT      C23    4 N14  C18  H25  H24
CONECT      C26    2 C18  N27
CONECT      N27    1 C26
CONECT      S28    4 C8   O29  O30  N31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      N31    3 S28  C33  H1
CONECT      C33    4 N31  C35  C43  H33
CONECT      C35    4 C33  O38  H51  H52
CONECT      O38    2 C35  C41
CONECT      C41    3 C    O38  C42
CONECT      C42    3 C01  C41  C43
CONECT      C43    4 C33  C42  H45  H44
CONECT      CL     4 C02  H2   H3   H4
CONECT      F      1 C03
CONECT      H      1 C
CONECT      H04    1 C01
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H7     1 N6
CONECT      H10    1 C9
CONECT      H17    1 C15
CONECT      H16    1 C15
CONECT      H22    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H25    1 C23
CONECT      H24    1 C23
CONECT      H1     1 N31
CONECT      H33    1 C33
CONECT      H51    1 C35
CONECT      H52    1 C35
CONECT      H45    1 C43
CONECT      H44    1 C43
CONECT      H2     1 CL
CONECT      H3     1 CL
CONECT      H4     1 CL
END   
HET    BQ6             54
HETNAM     BQ6 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluo
HETNAM   2 BQ6 ro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-
HETNAM   3 BQ6 1H-pyrrole-2-sulfonamide
FORMUL      BQ6    C21 H23 F1 N4 O4 S1

RESIDUE   BQ7     23
CONECT      C      3 O    O1   CA
CONECT      N      3 CB   HN   HNA
CONECT      O      2 C    HO
CONECT      O1     1 C
CONECT      CA     4 C    CB   FR   FS
CONECT      CB     4 N    CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      FR     1 CA
CONECT      FS     1 CA
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    BQ7             23
HETNAM     BQ7 (3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
FORMUL      BQ7    C9 H9 F2 N1 O2

RESIDUE   BQ8     42
CONECT      N      3 CA   CAP  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      CB     4 CA   H3   H4   H5
CONECT      CAA    4 CAQ  H6   H7   H8
CONECT      CAI    3 CAS  CAT  H9
CONECT      CAJ    3 CAS  CAU  H10
CONECT      CAK    3 CAT  CAU  H11
CONECT      CAP    3 N    NAC  NAD
CONECT      CAQ    3 CAA  CAW  OAE
CONECT      CAS    3 CAI  CAJ  OAG
CONECT      CAT    3 CAI  CAK  OAH
CONECT      CAU    3 CAJ  CAK  CAX
CONECT      CAV    3 NAL  NAM  SAO
CONECT      CAW    3 CAQ  CAX  NAL
CONECT      CAX    3 CAU  CAW  SAO
CONECT      NAC    3 CAP  H12  H13
CONECT      NAD    2 CAP  H14
CONECT      NAL    2 CAV  CAW
CONECT      NAM    3 C    CAV  H15
CONECT      OAE    1 CAQ
CONECT      OAG    2 CAS  H16
CONECT      OAH    2 CAT  H17
CONECT      SAO    2 CAV  CAX
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 NAC
CONECT      H13    1 NAC
CONECT      H14    1 NAD
CONECT      H15    1 NAM
CONECT      H16    1 OAG
CONECT      H17    1 OAH
END   
HET    BQ8             42
HETNAM     BQ8 (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,
HETNAM   2 BQ8 3-thiazol-2-yl]-2-carbamimidamido-propanamide
FORMUL      BQ8    C15 H17 N5 O4 S1

RESIDUE   BQ9     84
CONECT      C10    3 C12  O16  O17
CONECT      C11    3 C31  O18  O19
CONECT      C12    4 C10  C13  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    4 C13  C15  H5   H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    4 C19  C21  H13  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C24    4 C23  H19  H20  H21
CONECT      C31    4 C11  C32  H22  H23
CONECT      C32    4 C31  C33  H24  H25
CONECT      C33    4 C32  C34  H26  H27
CONECT      C34    4 C33  C35  H28  H29
CONECT      C35    4 C34  C36  H30  H31
CONECT      C36    4 C35  C37  H32  H33
CONECT      C37    4 C36  C38  H34  H35
CONECT      C38    4 C37  C39  H36  H37
CONECT      C39    4 C38  C40  H38  H39
CONECT      C40    4 C39  C41  H40  H41
CONECT      C41    4 C40  H42  H43  H44
CONECT      C7     4 C8   O13  H45  H46
CONECT      C8     4 C7   C9   O16  H47
CONECT      C9     4 C8   O18  H48  H49
CONECT      O13    2 C7   H50
CONECT      O16    2 C10  C8
CONECT      O17    1 C10
CONECT      O18    2 C11  C9
CONECT      O19    1 C11
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C35
CONECT      H31    1 C35
CONECT      H32    1 C36
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H44    1 C41
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C8
CONECT      H48    1 C9
CONECT      H49    1 C9
CONECT      H50    1 O13
END   
HET    BQ9             84
HETNAM     BQ9 (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)
HETNAM   2 BQ9 -tetradeca-5,8,11-trienoate
FORMUL      BQ9    C29 H50 O5

RESIDUE   BQA     63
CONECT      N1     3 C16  C15  C24
CONECT      C2     4 C1   C3   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C7     4 C14  C25  C8   C
CONECT      C6     3 C1   O2   O1
CONECT      C9     3 C10  C8   H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  BR
CONECT      F2     1 C23
CONECT      C23    4 F2   F    F1   C22
CONECT      F      1 C23
CONECT      F1     1 C23
CONECT      C22    3 C23  C21  C17
CONECT      C21    3 C22  C20  H8
CONECT      C20    3 C21  C19  H9
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C19  C17  H11
CONECT      C17    3 C22  C18  C16
CONECT      C16    4 N1   C17  H12  H13
CONECT      C15    4 N1   C14  H14  H15
CONECT      C14    4 C7   C15  H16  H17
CONECT      C24    4 N1   C25  H18  H19
CONECT      C25    4 C7   C24  H20  H21
CONECT      C8     3 C7   C9   C13
CONECT      C13    3 C8   C12  H22
CONECT      C12    3 C11  C13  H23
CONECT      BR     1 C11
CONECT      C      3 C7   O    N
CONECT      O      1 C
CONECT      N      3 C    C1   H24
CONECT      C1     4 C2   C6   N    H25
CONECT      O2     1 C6
CONECT      O1     2 C6   H26
CONECT      C3     4 C2   C4   C5   H27
CONECT      C5     4 C4   C3   H28  H29
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C21
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 N
CONECT      H25    1 C1
CONECT      H26    1 O1
CONECT      H27    1 C3
CONECT      H28    1 C5
CONECT      H29    1 C5
END   
HET    BQA             63
HETNAM     BQA N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]meth
HETNAM   2 BQA yl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
FORMUL      BQA    C26 H28 Br1 F3 N2 O3

RESIDUE   BQB     30
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  NAT
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  NAG
CONECT      CAI    3 CAJ  CAN  NAH
CONECT      CAJ    3 CAI  CAK  H5
CONECT      CAK    3 CAJ  CAL  IAO
CONECT      CAL    3 CAK  CAM  OAP
CONECT      CAM    3 CAL  CAN  CAQ
CONECT      CAN    3 CAI  CAM  H6
CONECT      CAQ    3 CAM  OAR  OAS
CONECT      IAO    1 CAK
CONECT      NAG    2 CAF  NAH
CONECT      NAH    2 CAI  NAG
CONECT      NAT    3 CAC  OAU  OAV
CONECT      OAP    2 CAL  H9
CONECT      OAR    2 CAQ  H10
CONECT      OAS    1 CAQ
CONECT      OAU    1 NAT
CONECT      OAV    1 NAT
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAJ
CONECT      H6     1 CAN
CONECT      H9     1 OAP
CONECT      H10    1 OAR
END   
HET    BQB             30
HETNAM     BQB 5-(4-nitrophenylazo)-3-iodosalicylic acid
FORMUL      BQB    C13 H8 I1 N3 O5

RESIDUE   BQC     48
CONECT      S1     4 O3   O4   N4   C17
CONECT      O1     1 C7
CONECT      O2     1 C9
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      N4     3 S1   C15  H1
CONECT      C15    3 N4   C11  C16
CONECT      C11    3 C15  C12  H2
CONECT      C17    4 S1   C16  H3   H4
CONECT      C16    3 C15  C17  C14
CONECT      C14    3 C16  C13  H5
CONECT      C13    3 C14  C12  C9
CONECT      C12    3 C11  C13  H6
CONECT      C9     3 O2   C13  N1
CONECT      N1     3 C9   C5   C6
CONECT      C5     4 N1   C4   H7   H8
CONECT      C4     4 C5   C3   H9   H10
CONECT      C6     4 N1   C2   H11  H12
CONECT      C2     3 C6   C7   C3
CONECT      C7     3 O1   C2   N2
CONECT      N2     2 C7   C1
CONECT      C1     3 N2   N3   C21
CONECT      N3     3 C1   C3   H13
CONECT      C3     3 C4   C2   N3
CONECT      C21    3 C1   C20  C22
CONECT      C20    3 C21  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C18  H17
CONECT      C18    3 C19  C23  H18
CONECT      H1     1 N4
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 N3
CONECT      H14    1 C20
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C18
END   
HET    BQC             48
HETNAM     BQC 5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimi
HETNAM   2 BQC dine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzot
HETNAM   3 BQC hiazole-2,2-dione
FORMUL      BQC    C21 H18 N4 O4 S1

RESIDUE   BQD     43
CONECT      C10    4 C09  C11 H102 H101
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18 H171
CONECT      C21    3 C22  C19 H211
CONECT      C22    3 C21  C16  C23
CONECT      C24    3 C14  C23 H241
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N13
CONECT      C03    4 C02  N04  C11 H031
CONECT      N04    3 C03  C05  C09
CONECT      C05    3 N04  C06  O08
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06 H073  H1  H072
CONECT      O08    1 C05
CONECT      C09    4 C10  N04 H092 H091
CONECT      C11    4 C10  C03  O12 H111
CONECT      O12    2 C11 H121
CONECT      N13    3 C02  C14 H131
CONECT      C14    3 C15  C24  N13
CONECT      C16    3 C15  C17  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C21  C18  BR
CONECT      BR     1 C19
CONECT      C23    3 C22  C24 H231
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H031    1 C03
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H073    1 C07
CONECT      H1     1 C07
CONECT     H072    1 C07
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 O12
CONECT     H131    1 N13
CONECT     H181    1 C18
CONECT     H231    1 C23
END   
HET    BQD             43
HETNAM     BQD (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L
HETNAM   2 BQD -prolinamide
FORMUL      BQD    C18 H19 Br1 N2 O3

RESIDUE   BQE     64
CONECT      N      3 CA   CAN  CAO
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAV
CONECT      O      1 C
CONECT      CB     4 CA   NAU  H3   H4
CONECT      CAA    4 CAX  H5   H6   H7
CONECT      CAG    3 CAZ  NAS  H8
CONECT      CAH    3 CBA  NAS  H9
CONECT      CAI    3 CAZ  CBA  H10
CONECT      CAJ    4 CAN  NAU  H11  H12
CONECT      CAK    4 CAO  CBE  H13  H14
CONECT      CAL    4 CAP  CBE  H15  H16
CONECT      CAM    4 CAQ  CBE  H17  H18
CONECT      CAN    4 N    CAJ  H19  H20
CONECT      CAO    4 N    CAK  H21  H22
CONECT      CAP    4 CAL  CBH  H23  H24
CONECT      CAQ    4 CAM  CBH  H25  H26
CONECT      CAX    3 CAA  CBC  OAC
CONECT      CAZ    3 CAG  CAI  NAB
CONECT      CBA    3 CAH  CAI  CBD
CONECT      CBB    3 NAT  NAV  SAW
CONECT      CBC    3 CAX  CBD  NAT
CONECT      CBD    3 CBA  CBC  SAW
CONECT      CBE    4 CAK  CAL  CAM  H27
CONECT      CBH    4 CAP  CAQ  FAE  FAF
CONECT      FAE    1 CBH
CONECT      FAF    1 CBH
CONECT      NAB    3 CAZ  H28  H29
CONECT      NAS    2 CAG  CAH
CONECT      NAT    3 CBB  CBC  H1
CONECT      NAU    3 CB   CAJ  H30
CONECT      NAV    2 C    CBB
CONECT      OAC    1 CAX
CONECT      SAW    2 CBB  CBD
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CBE
CONECT      H28    1 NAB
CONECT      H29    1 NAB
CONECT      H30    1 NAU
CONECT      H1     1 NAT
END   
HET    BQE             64
HETNAM     BQE (~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethan
HETNAM   2 BQE oyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluorany
HETNAM   3 BQE l)cyclohexyl]ethyl]piperazine-2-carboxamide
FORMUL      BQE    C23 H30 F2 N6 O2 S1

RESIDUE   BQF     41
CONECT      C16    3 C1   O4   O3
CONECT      C18    3 C3   C17  C19
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C17  H3
CONECT      C15    3 C1   C14  H4
CONECT      C13    3 C12  C9   C14
CONECT      C12    3 C13  C11  H5
CONECT      C11    3 C12  C1   H6
CONECT      C9     3 C13  O2   N1
CONECT      C3     3 C18  C4   C2
CONECT      C4     4 C3   C5   H7   H8
CONECT      C2     3 C3   C6   C7
CONECT      C1     3 C16  C15  C11
CONECT      C6     4 C2   N1   H9   H10
CONECT      C5     4 C4   N1   H11  H12
CONECT      O4     1 C16
CONECT      O3     2 C16  H13
CONECT      C14    3 C15  C13  H14
CONECT      O2     1 C9
CONECT      N1     3 C9   C6   C5
CONECT      C7     3 C2   O1   O5
CONECT      O1     1 C7
CONECT      O5     2 C7   C17
CONECT      C17    3 C18  C22  O5
CONECT      C19    3 C18  C20  H15
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C15
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 O3
CONECT      H14    1 C14
CONECT      H15    1 C19
END   
HET    BQF             41
HETNAM     BQF 4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3
HETNAM   2 BQF (4H)-carbonyl)benzoic acid
FORMUL      BQF    C20 H15 N1 O5

RESIDUE   BQG    166
CONECT      N      3 CA   CAU  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      CB     4 CA   CG   H3   H4
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H5
CONECT      CD2    3 CG   CE2  H6
CONECT      CE1    3 CD1  CZ   H7
CONECT      CE2    3 CD2  CZ   H8
CONECT      CZ     3 CE1  CE2  H9
CONECT      CAB    4 CAC  NAA  PAD  H10
CONECT      CAC    4 CAB  CCG  H11  H12
CONECT      CAK    4 CAL  OCM  H13  H14
CONECT      CAL    4 CAK  CAM  NAN  H15
CONECT      CAM    3 CAL  NAS  OAO
CONECT      CAP    4 CAQ  CAZ  H16  H17
CONECT      CAQ    4 CAP  CAR  NAS  H18
CONECT      CAR    3 CAQ  NAA  OAT
CONECT      CAU    3 N    OAV  C7
CONECT      CAZ    4 CAP  CBA  CBD  H20
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBH  NBC
CONECT      CBD    4 CAZ  NBC  H21  H22
CONECT      CBE    3 CBA  CBF  H23
CONECT      CBF    3 CBE  CBG  H24
CONECT      CBG    3 CBF  CBH  H25
CONECT      CBH    3 CBB  CBG  H26
CONECT      CCG    4 CAC  CCH  H27  H28
CONECT      CCH    4 CCG  NCI  H29  H30
CONECT      CCJ    3 NCI  NCK  NCL
CONECT      CCN    4 CCO  OCM  H31  H32
CONECT      CCO    3 CCN  CCP  CCT
CONECT      CCP    3 CCO  CCQ  H33
CONECT      CCQ    3 CCP  CCR  H34
CONECT      CCR    3 CCQ  CCS  H35
CONECT      CCS    3 CCR  CCT  H36
CONECT      CCT    3 CCO  CCS  H37
CONECT      CCV    3 CCW  CDA  O1
CONECT      CCW    3 CCV  CCX  H38
CONECT      CCX    3 CCW  CCY  H39
CONECT      CCY    3 CCX  CCZ  H40
CONECT      CCZ    3 CCY  CDA  H41
CONECT      CDA    3 CCV  CCZ  H42
CONECT      NAA    3 CAB  CAR  H43
CONECT      NAN    3 C    CAL  H44
CONECT      NAS    3 CAM  CAQ  H45
CONECT      NBC    3 CBB  CBD  H46
CONECT      NCI    3 CCH  CCJ  H47
CONECT      NCK    2 CCJ  H48
CONECT      NCL    3 CCJ  H49  H50
CONECT      OAE    2 PAD  C1
CONECT      OAO    1 CAM
CONECT      OAT    1 CAR
CONECT      OAV    1 CAU
CONECT      OCM    2 CAK  CCN
CONECT      O1     2 CCV  PAD
CONECT      PAD    4 CAB  OAE  O1   OCU
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CD1
CONECT      H6     1 CD2
CONECT      H7     1 CE1
CONECT      H8     1 CE2
CONECT      H9     1 CZ
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H20    1 CAZ
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBG
CONECT      H26    1 CBH
CONECT      H27    1 CCG
CONECT      H28    1 CCG
CONECT      H29    1 CCH
CONECT      H30    1 CCH
CONECT      H31    1 CCN
CONECT      H32    1 CCN
CONECT      H33    1 CCP
CONECT      H34    1 CCQ
CONECT      H35    1 CCR
CONECT      H36    1 CCS
CONECT      H37    1 CCT
CONECT      H38    1 CCW
CONECT      H39    1 CCX
CONECT      H40    1 CCY
CONECT      H41    1 CCZ
CONECT      H42    1 CDA
CONECT      H43    1 NAA
CONECT      H44    1 NAN
CONECT      H45    1 NAS
CONECT      H46    1 NBC
CONECT      H47    1 NCI
CONECT      H48    1 NCK
CONECT      H49    1 NCL
CONECT      H50    1 NCL
CONECT      OCU    1 PAD
CONECT      C1     3 OAE  C2   C6
CONECT      C2     3 C1   C3   H51
CONECT      C3     3 C2   C4   H52
CONECT      C4     3 C3   C5   H53
CONECT      C5     3 C4   C6   H54
CONECT      C6     3 C1   C5   H55
CONECT      H51    1 C2
CONECT      H52    1 C3
CONECT      H53    1 C4
CONECT      H54    1 C5
CONECT      H55    1 C6
CONECT      C7     4 CAU  C8   H19  H56
CONECT      C8     4 C7   C9   H57  H58
CONECT      C9     4 C8   C10  H59  H60
CONECT      C10    4 C9   C11  H61  H62
CONECT      C11    4 C10  N1   H63  H64
CONECT      N1     3 C11  C13  H65
CONECT      C13    3 N1   C14  O2
CONECT      C14    4 C13  C15  H66  H67
CONECT      C15    4 C14  C16  H68  H69
CONECT      C16    4 C15  C17  H70  H71
CONECT      C17    4 C16  C18  H72  H73
CONECT      C18    4 C17  C12  S1   H74
CONECT      O2     1 C13
CONECT      C12    4 C18  C19  N2   H75
CONECT      C19    4 C12  C20  N3   H76
CONECT      C20    4 C19  S1   H77  H78
CONECT      S1     2 C18  C20
CONECT      N3     3 C19  C23  H79
CONECT      C23    3 N3   N2   O3
CONECT      N2     3 C12  C23  H80
CONECT      O3     1 C23
CONECT      H19    1 C7
CONECT      H56    1 C7
CONECT      H57    1 C8
CONECT      H58    1 C8
CONECT      H59    1 C9
CONECT      H60    1 C9
CONECT      H61    1 C10
CONECT      H62    1 C10
CONECT      H63    1 C11
CONECT      H64    1 C11
CONECT      H65    1 N1
CONECT      H66    1 C14
CONECT      H67    1 C14
CONECT      H68    1 C15
CONECT      H69    1 C15
CONECT      H70    1 C16
CONECT      H71    1 C16
CONECT      H72    1 C17
CONECT      H73    1 C17
CONECT      H74    1 C18
CONECT      H75    1 C12
CONECT      H76    1 C19
CONECT      H77    1 C20
CONECT      H78    1 C20
CONECT      H79    1 N3
CONECT      H80    1 N2
END   
HET    BQG            166
HETNAM     BQG (2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbami
HETNAM   2 BQG midamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-
HETNAM   3 BQG 2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-
HETNAM   4 BQG yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-
HETNAM   5 BQG 2-formamido-3-phenyl-propanamide
FORMUL      BQG    C63 H80 N11 O10 P S

RESIDUE   BQH     31
CONECT      N      3 CA   CAF  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAK
CONECT      O      1 C
CONECT      CB     4 CA   NAI  H4   H5
CONECT      CAA    4 CAM  H6   H7   H8
CONECT      CAD    3 CAO  SAL  H9
CONECT      CAE    4 CAF  NAI  H10  H11
CONECT      CAF    4 N    CAE  H12  H13
CONECT      CAM    3 CAA  CAO  OAB
CONECT      CAO    3 CAD  CAM  NAH
CONECT      CAP    3 NAH  NAK  SAL
CONECT      NAH    2 CAO  CAP
CONECT      NAI    3 CB   CAE  H14
CONECT      NAK    3 C    CAP  H16
CONECT      OAB    1 CAM
CONECT      SAL    2 CAD  CAP
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 NAI
CONECT      H16    1 NAK
END   
HET    BQH             31
HETNAM     BQH (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-
HETNAM   2 BQH carboxamide
FORMUL      BQH    C10 H14 N4 O2 S1

RESIDUE   BQJ     95
CONECT      N1     3 C2   C6   C15
CONECT      C2     4 N1   C3   H2   H3
CONECT      C4     4 C5   C3   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 N1   C5   H8   H9
CONECT      C64    4 C62  H10  H11  H12
CONECT      C62    4 C64  C60  H13  H14
CONECT      C60    4 C62  N45  H15  H16
CONECT      N45    3 C60  N44  C46
CONECT      N44    2 N45  C42
CONECT      C42    3 N44  C47  C24
CONECT      C47    3 C42  C51  C46
CONECT      C51    4 C47  N54  H17  H18
CONECT      N54    3 C51  C53  C68
CONECT      C53    4 N54  C54  H19  H20
CONECT      C54    4 C53  C46  H21  H22
CONECT      C46    3 N45  C47  C54
CONECT      C68    3 N54  O72  C72
CONECT      O72    1 C68
CONECT      C72    4 C68  C75  H23  H24
CONECT      C75    4 C72  C76  C80  H25
CONECT      C76    4 C75  C77  H26  H27
CONECT      C77    4 C76  N80  H28  H29
CONECT      N80    3 C77  C79  C87
CONECT      C79    4 N80  C80  H30  H31
CONECT      C80    4 C75  C79  H32  H33
CONECT      C87    3 N80  O87  C89
CONECT      O87    1 C87
CONECT      C89    4 C87  N91  H34  H35
CONECT      N91    3 C89  C95  C93
CONECT      C95    4 N91  H37  H38  H39
CONECT      C93    4 N91  H40  H41  H42
CONECT      C24    3 C42  C23  C25
CONECT      C23    3 C24  C22  H43
CONECT      C22    3 C23  C21  H44
CONECT      C21    3 C22  C26  C33
CONECT      C26    3 C21  C25  S19
CONECT      C25    3 C24  C26  H45
CONECT      S19    2 C26  C17
CONECT      C17    4 S19  C15  H46  H47
CONECT      C15    4 N1   C17  H48  H49
CONECT      C3     4 C2   C4   H50  H51
CONECT      C33    4 C21  F44  F45  F46
CONECT      F44    1 C33
CONECT      F45    1 C33
CONECT      F46    1 C33
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C64
CONECT      H11    1 C64
CONECT      H12    1 C64
CONECT      H13    1 C62
CONECT      H14    1 C62
CONECT      H15    1 C60
CONECT      H16    1 C60
CONECT      H17    1 C51
CONECT      H18    1 C51
CONECT      H19    1 C53
CONECT      H20    1 C53
CONECT      H21    1 C54
CONECT      H22    1 C54
CONECT      H23    1 C72
CONECT      H24    1 C72
CONECT      H25    1 C75
CONECT      H26    1 C76
CONECT      H27    1 C76
CONECT      H28    1 C77
CONECT      H29    1 C77
CONECT      H30    1 C79
CONECT      H31    1 C79
CONECT      H32    1 C80
CONECT      H33    1 C80
CONECT      H34    1 C89
CONECT      H35    1 C89
CONECT      H37    1 C95
CONECT      H38    1 C95
CONECT      H39    1 C95
CONECT      H40    1 C93
CONECT      H41    1 C93
CONECT      H42    1 C93
CONECT      H43    1 C23
CONECT      H44    1 C22
CONECT      H45    1 C25
CONECT      H46    1 C17
CONECT      H47    1 C17
CONECT      H48    1 C15
CONECT      H49    1 C15
CONECT      H50    1 C3
CONECT      H51    1 C3
END   
HET    BQJ             95
HETNAM     BQJ 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-
HETNAM   2 BQJ yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-
HETNAM   3 BQJ 1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl
HETNAM   4 BQJ )piperidin-1-yl]ethan-1-one
FORMUL      BQJ    C34 H49 F3 N6 O2 S1

RESIDUE   BQK     43
CONECT      N      3 CA   CAJ  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      CB     4 CA   NAM  H4   H5
CONECT      CAA    4 CAQ  H6   H7   H8
CONECT      CAF    3 CAS  CAT  H9
CONECT      CAG    3 CAS  CAU  H10
CONECT      CAH    3 CAT  CAU  H11
CONECT      CAI    4 CAJ  NAM  H12  H13
CONECT      CAJ    4 N    CAI  H14  H15
CONECT      CAQ    3 CAA  CAW  OAB
CONECT      CAS    3 CAF  CAG  OAD
CONECT      CAT    3 CAF  CAH  OAE
CONECT      CAU    3 CAG  CAH  CAX
CONECT      CAV    3 NAL  NAO  SAP
CONECT      CAW    3 CAQ  CAX  NAL
CONECT      CAX    3 CAU  CAW  SAP
CONECT      NAL    2 CAV  CAW
CONECT      NAM    3 CB   CAI  H16
CONECT      NAO    3 C    CAV  H18
CONECT      OAB    1 CAQ
CONECT      OAD    2 CAS  H19
CONECT      OAE    2 CAT  H20
CONECT      SAP    2 CAV  CAX
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAM
CONECT      H18    1 NAO
CONECT      H19    1 OAD
CONECT      H20    1 OAE
END   
HET    BQK             43
HETNAM     BQK (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,
HETNAM   2 BQK 3-thiazol-2-yl]piperazine-2-carboxamide
FORMUL      BQK    C16 H18 N4 O4 S1

RESIDUE   BQL     44
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    H5
CONECT      O      1 C
CONECT      CB     4 CA   OP3  H6   H7
CONECT      C1'    4 C2'  N1   O4'  H8
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3'  O3   H9
CONECT      C3     4 C3'  C5'  O4'  H10
CONECT      C3'    4 C2'  C3   O1   H11
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H12
CONECT      C5'    4 C3   O5'  H13  H14
CONECT      C6     3 C5   N1   H15
CONECT      N1     3 C1'  C2   C6
CONECT      N3     3 C2   C4   H16
CONECT      O1     2 C3'  H17
CONECT      O2     1 C2
CONECT      O3     2 C2'  H18
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C3
CONECT      O5'    2 C5'  P
CONECT      OP1    2 P    H19
CONECT      OP2    1 P
CONECT      OP3    2 CB   P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 C
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 C3
CONECT      H11    1 C3'
CONECT      H12    1 C5
CONECT      H13    1 C5'
CONECT      H14    1 C5'
CONECT      H15    1 C6
CONECT      H16    1 N3
CONECT      H17    1 O1
CONECT      H18    1 O3
xxCONECT      H19    1 OP1
END   
HET    BQL             44
HETNAM     BQL [(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S}
HETNAM   2 BQL ,4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-
HETNAM   3 BQL 3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FORMUL      BQL    C12 H18 N3 O10 P1

RESIDUE   BQM     50
CONECT      F6     1 C12
CONECT      C12    4 F6   F4   F5   C11
CONECT      F4     1 C12
CONECT      F5     1 C12
CONECT      C11    3 C12  C9   C13
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9   F3   F2   F1
CONECT      F3     1 C10
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      C13    3 C11  S    C20
CONECT      S      2 C13  C14
CONECT      C14    3 S    C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  N2   C17
CONECT      N2     3 C18  HN2 HN2A
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C13  C21  H20
CONECT      C21    3 C20  C8   H21
CONECT      C8     3 C9   C21  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   H6
CONECT      C1     3 C6   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   C2
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   O2   H4   H4A
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H3   H3A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    BQM             50
HETNAM     BQM 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-b
HETNAM   2 BQM is(trifluoromethyl)phenyl}sulfanyl)aniline
FORMUL      BQM    C21 H18 F6 N2 O2 S1

RESIDUE   BQN     61
CONECT      F6     1 C12
CONECT      C12    4 F6   F4   F5   C11
CONECT      F4     1 C12
CONECT      F5     1 C12
CONECT      C11    3 C12  C9   C13
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9   F3   F2   F1
CONECT      F3     1 C10
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      C13    3 C11  S    C26
CONECT      S      2 C13  C14
CONECT      C14    3 S    C19  C15
CONECT      C19    3 C14  O3   C18
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    3 C20  C25  C22
CONECT      C25    3 C21  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  N2   H23
CONECT      N2     2 C23  C22
CONECT      C22    3 C21  N2   H22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C26    3 C13  C27  H26
CONECT      C27    3 C26  C8   H27
CONECT      C8     3 C9   C27  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   H6
CONECT      C1     3 C6   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   C2
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   O2   H4   H4A
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H3   H3A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    BQN             61
HETNAM     BQN 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-
HETNAM   2 BQN 2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
FORMUL      BQN    C27 H22 F6 N2 O3 S1

RESIDUE   BQO     47
CONECT      N1     3 C1'  C2   C6
CONECT      C1     4 C3   O5'  H1   H2
CONECT      O1     2 C2'  H3
CONECT      N      3 CA   H4   H5
CONECT      CA     4 N    C    CB   H7
CONECT      C      3 CA   O    H8
CONECT      O      1 C
CONECT      CB     4 CA   CG2  OP1  H9
CONECT      CG2    4 CB   H10  H11  H12
CONECT      C1'    4 N1   C2'  O4'  H13
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 O1   C1'  C3'  H14
CONECT      C3     4 C1   C3'  O4'  H15
CONECT      C3'    4 C2'  C3   O3'  H16
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 N1   C5   H18
CONECT      N3     3 C2   C4   H19
CONECT      O2     1 C2
CONECT      O3'    2 C3'  H20
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C3
CONECT      O5'    2 C1   P
CONECT      OP1    2 CB   P
CONECT      OP2    1 P
CONECT      OP3    2 P    H21
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CA
CONECT      H8     1 C
CONECT      H9     1 CB
CONECT      H10    1 CG2
CONECT      H11    1 CG2
CONECT      H12    1 CG2
CONECT      H13    1 C1'
CONECT      H14    1 C2'
CONECT      H15    1 C3
CONECT      H16    1 C3'
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 N3
CONECT      H20    1 O3'
xxCONECT      H21    1 OP3
END   
HET    BQO             47
HETNAM     BQO [(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl] [(2
HETNAM   2 BQO ~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimi
HETNAM   3 BQO din-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen 
HETNAM   4 BQO phosphate
FORMUL      BQO    C13 H20 N3 O10 P1

RESIDUE   BQP    102
CONECT      N1     3 C2   C6   C15
CONECT      C2     4 N1   C3   H2   H3
CONECT      C4     4 C5   C3   F13  H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 N1   C5   H7   H8
CONECT      C15    4 N1   C17  H9   H10
CONECT      C17    4 C15  S19  H11  H12
CONECT      C21    3 C22  C26  C33
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  C42
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C21  C25  S19
CONECT      C3     4 C2   C4   H16  H17
CONECT      C33    4 C21  F47  F48  F49
CONECT      C42    3 C24  C47  N44
CONECT      C46    3 C47  C54  N45
CONECT      C47    3 C42  C46  C51
CONECT      C51    4 C47  N54  H18  H19
CONECT      C53    4 C54  N54  H20  H21
CONECT      C54    4 C46  C53  H22  H23
CONECT      C60    4 C62  N45  H24  H25
CONECT      C62    4 C60  C64  H26  H27
CONECT      C64    4 C62  O68  H28  H29
CONECT      C68    3 C72  N54  O72
CONECT      C72    4 C68  C75  H30  H31
CONECT      C75    4 C72  C76  C80  H32
CONECT      C76    4 C75  C77  H33  H34
CONECT      C77    4 C76  N80  H35  H36
CONECT      C79    4 C80  N80  H37  H38
CONECT      C80    4 C75  C79  H39  H40
CONECT      C87    4 C90  N80  H41  H42
CONECT      C90    4 C87  C91  C95  H43
CONECT      C91    4 C90  C92  H44  H45
CONECT      C92    4 C91  C93  H46  H47
CONECT      C93    4 C92  C94  H48  H49
CONECT      C94    4 C93  C95  H50  H51
CONECT      C95    4 C90  C94  H52  H53
CONECT      F13    1 C4
CONECT      F47    1 C33
CONECT      F48    1 C33
CONECT      F49    1 C33
CONECT      N44    2 C42  N45
CONECT      N45    3 C46  C60  N44
CONECT      N54    3 C51  C53  C68
CONECT      N80    3 C77  C79  C87
CONECT      O68    2 C64  H55
CONECT      O72    1 C68
CONECT      S19    2 C17  C26
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C51
CONECT      H19    1 C51
CONECT      H20    1 C53
CONECT      H21    1 C53
CONECT      H22    1 C54
CONECT      H23    1 C54
CONECT      H24    1 C60
CONECT      H25    1 C60
CONECT      H26    1 C62
CONECT      H27    1 C62
CONECT      H28    1 C64
CONECT      H29    1 C64
CONECT      H30    1 C72
CONECT      H31    1 C72
CONECT      H32    1 C75
CONECT      H33    1 C76
CONECT      H34    1 C76
CONECT      H35    1 C77
CONECT      H36    1 C77
CONECT      H37    1 C79
CONECT      H38    1 C79
CONECT      H39    1 C80
CONECT      H40    1 C80
CONECT      H41    1 C87
CONECT      H42    1 C87
CONECT      H43    1 C90
CONECT      H44    1 C91
CONECT      H45    1 C91
CONECT      H46    1 C92
CONECT      H47    1 C92
CONECT      H48    1 C93
CONECT      H49    1 C93
CONECT      H50    1 C94
CONECT      H51    1 C94
CONECT      H52    1 C95
CONECT      H53    1 C95
CONECT      H55    1 O68
END   
HET    BQP            102
HETNAM     BQP 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-f
HETNAM   2 BQP luoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)
HETNAM   3 BQP phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyraz
HETNAM   4 BQP olo[4,3-c]pyridin-5-yl}ethan-1-one
FORMUL      BQP    C37 H53 F4 N5 O2 S1

RESIDUE   BQQ     42
CONECT      N      3 CA   CAI  H1
CONECT      CA     4 N    C    CB   H3
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      CB     4 CA   NAM  H4   H5
CONECT      CAA    4 CAQ  H6   H7   H8
CONECT      CAE    3 CAS  NAK  H9
CONECT      CAF    3 CAT  NAK  H10
CONECT      CAG    3 CAS  CAT  H11
CONECT      CAH    4 CAI  NAM  H12  H13
CONECT      CAI    4 N    CAH  H14  H15
CONECT      CAQ    3 CAA  CAV  OAC
CONECT      CAS    3 CAE  CAG  NAB
CONECT      CAT    3 CAF  CAG  CAW
CONECT      CAU    3 NAL  NAO  SAP
CONECT      CAV    3 CAQ  CAW  NAL
CONECT      CAW    3 CAT  CAV  SAP
CONECT      NAB    3 CAS  H16  H17
CONECT      NAK    2 CAE  CAF
CONECT      NAL    2 CAU  CAV
CONECT      NAM    3 CB   CAH  H18
CONECT      NAO    3 C    CAU  H20
CONECT      OAC    1 CAQ
CONECT      SAP    2 CAU  CAW
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 NAB
CONECT      H17    1 NAB
CONECT      H18    1 NAM
CONECT      H20    1 NAO
END   
HET    BQQ             42
HETNAM     BQQ (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-t
HETNAM   2 BQQ hiazol-2-yl]piperazine-2-carboxamide
FORMUL      BQQ    C15 H18 N6 O2 S1

RESIDUE   BQR     46
CONECT      N      3 CA   CAQ  H
CONECT      CA     4 N    C    H1   H2
CONECT      CAA    4 OAC  H3   H4   H5
CONECT      CAB    4 OAD  H6   H7   H8
CONECT      CAE    3 CAF  CAG  OAC
CONECT      CAF    3 CAE  CAH  OAD
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAI    3 CAG  CAJ  CAK
CONECT      CAJ    3 CAH  CAI  HAJ
CONECT      CAK    3 CAI  CAL  CAN
CONECT      CAL    3 CAK  CAO  HAL
CONECT      CAN    3 CAK  CAW  HAN
CONECT      CAO    3 CAL  CAX  NAP
CONECT      CAQ    3 N    CAZ  NAP
CONECT      CAV    4 NAU  H9   H10  H11
CONECT      CAW    3 CAN  CAX  HAW
CONECT      CAX    3 CAO  CAW  NAY
CONECT      CAZ    3 CAQ  NAY  HAZ
CONECT      C      3 CA   O    NAU
CONECT      O      1 C
CONECT      NAP    2 CAO  CAQ
CONECT      NAU    3 CAV  C    HAU
CONECT      NAY    2 CAX  CAZ
CONECT      OAC    2 CAA  CAE
CONECT      OAD    2 CAB  CAF
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      HAW    1 CAW
CONECT      HAZ    1 CAZ
CONECT      HAU    1 NAU
END   
HET    BQR             46
HETNAM     BQR N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylg
HETNAM   2 BQR lycinamide
FORMUL      BQR    C19 H20 N4 O3

RESIDUE   BQS    101
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C15    4 C17  N1   H7   H8
CONECT      C17    4 C15  S19  H9   H10
CONECT      C22    3 C23  C21  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  C42
CONECT      C25    3 C24  C26  H13
CONECT      C21    3 C22  C26  C33
CONECT      C26    3 C25  C21  S19
CONECT      C33    4 C21  F45  F46  F47
CONECT      C4     4 C3   C5   H14  H15
CONECT      C42    3 C24  C47  N44
CONECT      C46    3 C47  C54  N45
CONECT      C47    3 C42  C46  C51
CONECT      C51    4 C47  N54  H16  H17
CONECT      C53    4 C54  N54  H18  H19
CONECT      C54    4 C46  C53  H20  H21
CONECT      C6     4 C5   N1   H22  H23
CONECT      C60    4 C62  N45  H24  H25
CONECT      C62    4 C60  C64  H26  H27
CONECT      C64    4 C62  H28  H29  H30
CONECT      C68    3 C72  N54  O72
CONECT      C72    4 C68  C75  H31  H32
CONECT      C75    4 C72  C76  C80  H33
CONECT      C76    4 C75  C77  H34  H35
CONECT      C77    4 C76  N80  H36  H37
CONECT      C79    4 C80  N80  H38  H39
CONECT      C80    4 C75  C79  H40  H41
CONECT      C87    4 C90  N80  H42  H43
CONECT      C90    4 C87  C91  C95  H44
CONECT      C91    4 C90  C92  H45  H46
CONECT      C92    4 C91  C93  H47  H48
CONECT      C93    4 C92  C94  H49  H50
CONECT      C94    4 C93  C95  H51  H52
CONECT      C95    4 C90  C94  H53  H54
CONECT      F45    1 C33
CONECT      F46    1 C33
CONECT      F47    1 C33
CONECT      N1     3 C2   C15  C6
CONECT      N44    2 C42  N45
CONECT      N45    3 C46  C60  N44
CONECT      N54    3 C51  C53  C68
CONECT      N80    3 C77  C79  C87
CONECT      O72    1 C68
CONECT      S19    2 C17  C26
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C51
CONECT      H17    1 C51
CONECT      H18    1 C53
CONECT      H19    1 C53
CONECT      H20    1 C54
CONECT      H21    1 C54
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C60
CONECT      H25    1 C60
CONECT      H26    1 C62
CONECT      H27    1 C62
CONECT      H28    1 C64
CONECT      H29    1 C64
CONECT      H30    1 C64
CONECT      H31    1 C72
CONECT      H32    1 C72
CONECT      H33    1 C75
CONECT      H34    1 C76
CONECT      H35    1 C76
CONECT      H36    1 C77
CONECT      H37    1 C77
CONECT      H38    1 C79
CONECT      H39    1 C79
CONECT      H40    1 C80
CONECT      H41    1 C80
CONECT      H42    1 C87
CONECT      H43    1 C87
CONECT      H44    1 C90
CONECT      H45    1 C91
CONECT      H46    1 C91
CONECT      H47    1 C92
CONECT      H48    1 C92
CONECT      H49    1 C93
CONECT      H50    1 C93
CONECT      H51    1 C94
CONECT      H52    1 C94
CONECT      H53    1 C95
CONECT      H54    1 C95
END   
HET    BQS            101
HETNAM     BQS 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(pip
HETNAM   2 BQS eridin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-
HETNAM   3 BQS 1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5
HETNAM   4 BQS -yl}ethan-1-one
FORMUL      BQS    C37 H54 F3 N5 O1 S1

RESIDUE   BQT     29
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    NAI
CONECT      O      1 C
CONECT      CB     4 CA   H5   H6   H7
CONECT      CAE    4 CAF  CAG  H8   H9
CONECT      CAF    4 CAE  CAK  H10  H11
CONECT      CAG    4 CAE  CAN  H12  H13
CONECT      CAK    3 CAF  CAO  OAC
CONECT      CAM    3 NAH  NAI  SAJ
CONECT      CAN    3 CAG  CAO  SAJ
CONECT      CAO    3 CAK  CAN  NAH
CONECT      NAH    2 CAM  CAO
CONECT      NAI    3 C    CAM  H14
CONECT      OAC    1 CAK
CONECT      SAJ    2 CAM  CAN
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 NAI
END   
HET    BQT             29
HETNAM     BQT (2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H
HETNAM   2 BQT }-1,3-benzothiazol-2-yl)propanamide
FORMUL      BQT    C10 H13 N3 O2 S1

RESIDUE   BQU     43
CONECT      CAB    3 CAC  CAA  H1
CONECT      CAV    4 CAU  CAW  H2   H3
CONECT      OAG    2 CAD  CAH
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAA    3 CAB  CAF  H5
CONECT      CAD    3 OAG  CAC  CAE
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAA  CAE  H7
CONECT      CAH    4 OAG  CAI  H8   H9
CONECT      CAI    3 CAH  NAM  SAJ
CONECT      CAK    3 CAL  SAJ  H10
CONECT      CAL    3 CAK  CAN  NAM
CONECT      CAN    3 CAL  CAO  CAS
CONECT      CAO    3 CAN  CAP  H11
CONECT      CAP    3 CAO  CAQ  H12
CONECT      CAQ    3 CAP  CAR  NAT
CONECT      CAR    3 CAQ  CAS  CAU
CONECT      CAS    3 CAN  CAR  H13
CONECT      CAU    4 CAV  CAR  H14  H15
CONECT      CAW    3 CAV  OAX  OAY
CONECT      NAM    2 CAI  CAL
CONECT      NAT    3 CAQ  H16  H17
CONECT      OAX    2 CAW  H18
CONECT      OAY    1 CAW
CONECT      SAJ    2 CAI  CAK
CONECT      H1     1 CAB
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAC
CONECT      H5     1 CAA
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAK
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAS
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 NAT
CONECT      H17    1 NAT
CONECT      H18    1 OAX
END   
HET    BQU             43
HETNAM     BQU 3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pheny
HETNAM   2 BQU l]propanoic acid
FORMUL      BQU    C19 H18 N2 O3 S1

RESIDUE   BQV     33
CONECT      C14    3 C15  C13  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  S17  H3
CONECT      C18    3 C19  C10  H4
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C08  H6
CONECT      C02    3 C08  N03  O01
CONECT      C05    4 S04  H7   H8   H9
CONECT      C08    3 C20  C02  C09
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C18  C09  C11
CONECT      C11    4 C10  S12  H11  H12
CONECT      C13    3 C14  S12  S17
CONECT      N03    3 C02  S04  H13
CONECT      O01    1 C02
CONECT      O06    1 S04
CONECT      O07    1 S04
CONECT      S04    4 C05  N03  O06  O07
CONECT      S12    2 C11  C13
CONECT      S17    2 C16  C13
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N03
END   
HET    BQV             33
HETNAM     BQV N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}b
HETNAM   2 BQV enzamide
FORMUL      BQV    C13 H13 N1 O3 S3

RESIDUE   BQW     34
CONECT      N      3 CA   CAL  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAI
CONECT      O      1 C
CONECT      CB     4 CA   H3   H4   H5
CONECT      CAA    4 CAM  H6   H7   H8
CONECT      CAG    4 CAO  SAK  H9   H14
CONECT      CAL    3 N    NAC  NAD
CONECT      CAM    3 CAA  CAO  OAE
CONECT      CAO    4 CAG  CAM  NAH  H15
CONECT      CAP    4 NAH  NAI  SAK  H16
CONECT      NAC    2 CAL  H10
CONECT      NAD    3 CAL  H11  H12
CONECT      NAH    3 CAO  CAP  H17
CONECT      NAI    3 C    CAP  H13
CONECT      OAE    1 CAM
CONECT      SAK    2 CAG  CAP
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 NAC
CONECT      H11    1 NAD
CONECT      H12    1 NAD
CONECT      H13    1 NAI
CONECT      H14    1 CAG
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 NAH
END   
HET    BQW             34
HETNAM     BQW (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazoli
HETNAM   2 BQW din-2-yl)propanamide
FORMUL      BQW    C9 H17 N5 O2 S1

RESIDUE   BQX     65
CONECT      C10    4 C08  C11  H1   H2
CONECT      C13    4 C12  N14  H3   H4
CONECT      C15    3 N14  N16  O17
CONECT      C22    4 C23  N21  H5   H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C28    3 C27  C34  N29
CONECT      C01    3 N02  N05  O09
CONECT      C03    4 C04  C06  N02  H9
CONECT      C04    4 C03  C08  N05  H11
CONECT      C06    4 C03  S07  H13  H14
CONECT      C08    4 C10  C04  S07  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      C27    3 C28  N26  N31
CONECT      C30    3 N26  N29  H24
CONECT      C32    3 N31  N33  H25
CONECT      C34    3 C28  N33  N35
CONECT      N02    3 C01  C03  H26
CONECT      N05    3 C01  C04  H27
CONECT      N14    3 C13  C15  H28
CONECT      N16    3 C15  S18  H29
CONECT      N21    3 C22  S18  H30
CONECT      N26    3 C25  C27  C30
CONECT      N29    2 C28  C30
CONECT      N31    2 C27  C32
CONECT      N33    2 C32  C34
CONECT      N35    3 C34  H31  H32
CONECT      O09    1 C01
CONECT      O17    1 C15
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      S07    2 C06  C08
CONECT      S18    4 N16  N21  O19  O20
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C03
CONECT      H11    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C08
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C30
CONECT      H25    1 C32
CONECT      H26    1 N02
CONECT      H27    1 N05
CONECT      H28    1 N14
CONECT      H29    1 N16
CONECT      H30    1 N21
CONECT      H31    1 N35
CONECT      H32    1 N35
END   
HET    BQX             65
HETNAM     BQX 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2
HETNAM   2 BQX -oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-
HETNAM   3 BQX d]imidazol-4-yl]butyl]urea
FORMUL      BQX    C19 H30 N10 O4 S2

RESIDUE   BQY     38
CONECT      C10    3 C09  C11 H101
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C07
CONECT      C07    3 O1   C08  C12
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C07  C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT     H101    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    BQY             38
HETSYN     BQY o-methoxyphenyl beta-galactoside; OMPG; 2-methoxyphenyl
HETSYN   2 BQY  beta-D-galactoside; 2-methoxyphenyl D-galactoside; 2-m
HETSYN   3 BQY ethoxyphenyl galactoside
HETNAM     BQY 2-methoxyphenyl beta-D-galactopyranoside
FORMUL      BQY    C13 H18 O7

RESIDUE   BQZ     45
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C11    4 C10  C12  O11  H5
CONECT      C7     4 C8   C12  O1   H6
CONECT      C8     4 C7   C9   O8   H7
CONECT      C9     4 C8   C10  O9   H8
CONECT      C10    4 C11  C9   O10  H9
CONECT      C12    4 C11  C7   O12  H10
CONECT      C3     4 C4   C2   O3   H11
CONECT      C1     4 C2   O1   O5   H12
CONECT      C2     4 C3   C1   O2   H13
CONECT      O1     2 C7   C1
CONECT      O2     2 C2   H14
CONECT      O3     2 C3   H15
CONECT      O4     2 C4   H16
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H17
CONECT      O8     2 C8   H18
CONECT      O9     2 C9   H19
CONECT      O10    2 C10  H20
CONECT      O11    2 C11  H21
CONECT      O12    2 C12  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 O2
CONECT      H15    1 O3
CONECT      H16    1 O4
CONECT      H17    1 O6
CONECT      H18    1 O8
CONECT      H19    1 O9
CONECT      H20    1 O10
CONECT      H21    1 O11
CONECT      H22    1 O12
END   
HET    BQZ             45
HETNAM     BQZ galactinol
FORMUL      BQZ    C12 H22 O11

RESIDUE    BR      1
END   
HET    BR               1
HETNAM     BR  BROMIDE ION
FORMUL      BR     Br1 1-

RESIDUE   BR0     34
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAQ  HN
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CAK  HB
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      OAA    2 CAM HOAA
CONECT      OAC    1 NAT
CONECT      OAD    1 CAM
CONECT      OAF    1 NAT
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 CAG  CAP  HAH
CONECT      CAI    3 CAK  CD1  HAI
CONECT      CAK    4 CB   CAI  HAK HAKA
CONECT      CAM    3 OAA  OAD  CAO
CONECT      CAO    3 CAG  CAM  CAQ
CONECT      CAP    3 CAH  NAT  CD2
CONECT      CAQ    3 N    CAO  CD2
CONECT      NAT    3 OAC  OAF  CAP
CONECT      CD1    3 CG   CAI  HD1
CONECT      CD2    3 CG   CAP  CAQ
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HD1    1 CD1
END   
HET    BR0             34
HETNAM     BR0 (3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta
HETNAM   2 BR0 [c]quinoline-4,6-dicarboxylic acid
FORMUL      BR0    C14 H12 N2 O6

RESIDUE   BR1     52
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  C20  H2
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H3   H4   BR1
CONECT      C22    3 C20  N2   H6
CONECT      N2     2 C22  C17
CONECT      C17    3 C18  N2   C16
CONECT      C16    3 C17  O2   C15
CONECT      O2     2 C16  C14
CONECT      C15    3 C16  N1   H7
CONECT      N1     2 C15  C14
CONECT      C14    3 O2   N1   C1
CONECT      C1     4 C14  O1   C2   H8
CONECT      O1     2 C1   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     4 C3   C5   H14  H15
CONECT      C5     4 C4   C6   H16  H17
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C6   C8   H20  H21
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H22
CONECT      C10    3 C9   C11  H23
CONECT      C11    3 C10  C12  H24
CONECT      C12    3 C11  C13  H25
CONECT      C13    3 C8   C12  H26
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 O1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      BR1    1 C21
END   
HET    BR1             52
HETSYN     BR1 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one
HETSYN   2 BR1 , bound form
HETNAM     BR1 (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl
HETNAM   2 BR1 }-7-phenylheptan-1-ol
FORMUL      BR1    C22 H25 Br1 N2 O2

RESIDUE   BR2     47
CONECT      C1     3 C2   O3   N12
CONECT      C2     3 C1   C4   C8
CONECT      O3     1 C1
CONECT      C4     3 C2   C5   F10
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   F9
CONECT      F9     1 C8
CONECT      F10    1 C4
CONECT      N11    3 C5   S24 HN11
CONECT      N12    3 C1   C13 HN12
CONECT      C13    4 N12  C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  N21
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      C19    3 C15  N20  O22
CONECT      N20    2 C19  N21
CONECT      N21    2 C16  N20
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      S24    4 N11  C25  O31  O32
CONECT      C25    3 S24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    1 S24
CONECT      O32    1 S24
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H13    1 C13
END   
HET    BR2             47
HETNAM     BR2 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridi
HETNAM   2 BR2 n-5-yl]-3-[(phenylsulfonyl)amino]benzamide
FORMUL      BR2    C20 H15 F2 N5 O4 S1

RESIDUE   BR3     29
CONECT      CA1    3 CB2  CB1  HA1
CONECT      CB2    3 CA1  O    CG2
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2  CZ3  HZ2
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      CZ3    4 CZ2  CE3 HZ31 HZ32
CONECT      CE3    4 CZ3  CG2 HE31 HE32
CONECT      CG2    3 CB2  CE3  CD
CONECT      CD     3 CG2  CG1  HD
CONECT      CG1    3 CD   CB1  CH2
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CH2    4 CG1 HH21 HH22 HH23
CONECT      HA1    1 CA1
CONECT      HZ2    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT      HD     1 CD
CONECT      HB1    1 CB1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HP1    1 P
END   
HET    BR3             29
HETNAM     BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
FORMUL      BR3    C11 H14 O3 P1 1-

RESIDUE   BR4     62
CONECT      C9     4 C8   C10  H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H11
CONECT      C5     3 C6   C4   H51
CONECT      C2     3 C1   C3   H21
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C2   C4   H31
CONECT      C13    3 O1   C12  N1
CONECT      O1     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      N1     3 C13  C14 HN11
CONECT      C23    4 C14  C24 H231 H232
CONECT      C14    4 N1   C23  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C22    3 C17  C21 H221
CONECT      C19    3 C18  C20 H191
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C19  C21 H201
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O2   OT3
CONECT      O2     1 C25
CONECT      OT3    2 C25 HO31
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H221    1 C22
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO31    1 OT3
END   
HET    BR4             62
HETNAM     BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID
FORMUL      BR4    C25 H33 N1 O3

RESIDUE   BR5     18
CONECT      CA1    4 CB2 HA11 HA12 HA13
CONECT      CB2    4 CA1  O   HB21 HB22
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2 HZ21 HZ22
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HP1    1 P
END   
HET    BR5             18
HETNAM     BR5 2-ETHOXYETHYLPHOSPHINATE
FORMUL      BR5    C4 H10 O3 P1 1-

RESIDUE   BR6     30
CONECT      BR     1 C1
CONECT      C1     3 BR   C2   C4
CONECT      N1     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C12  HN2 HN2A
CONECT      C3     3 C2   C6   H3
CONECT      N3     2 C12  HN3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C3   C5
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 N2   N3   C11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    BR6             30
HETNAM     BR6 (E)-4-((4-bromophenylimino)methyl)benzimidamide
FORMUL      BR6    C14 H12 Br1 N3

RESIDUE   BR7     34
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C08  C11
CONECT      C03    4 C02  C04  H4   H5
CONECT      C04    4 C03  C05  C06  C
CONECT      C05    4 C04  H6   H7   H8
CONECT      C06    4 C04  C07  H9   H10
CONECT      C07    4 C06  N    C08  C09
CONECT      N      3 C07  H12  H13
CONECT      C08    4 C02  C07  H14  H15
CONECT      C09    4 C07  C10  H16  H17
CONECT      C10    4 C09  BR   C11  C
CONECT      BR     1 C10
CONECT      C11    4 C02  C10  H18  H19
CONECT      C      4 C04  C10  H20  H21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H12    1 N
CONECT      H13    1 N
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    BR7             34
HETNAM     BR7 Bromomemantine
FORMUL      BR7    C12 H20 Br1 N1

RESIDUE   BR8     13
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     3 N1   C5   O8
CONECT      O8     1 C6
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
END   
HET    BR8             13
HETNAM     BR8 BARBITURIC ACID
FORMUL      BR8    C4 H4 N2 O3

RESIDUE   BR9     15
CONECT      C2     3 C1   BR   C3
CONECT      C1     3 C2   C    H1
CONECT      N      3 C    H2   H3
CONECT      C      3 C1   N    C4
CONECT      BR     1 C2
CONECT      C3     3 C2   N1   H4
CONECT      N1     2 C3   C4
CONECT      C4     3 C    N1   N2
CONECT      N2     3 C4   H5   H6
CONECT      H1     1 C1
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 C3
CONECT      H5     1 N2
CONECT      H6     1 N2
END   
HET    BR9             15
HETNAM     BR9 5-bromopyridine-2,3-diamine
FORMUL      BR9    C5 H6 Br1 N3

RESIDUE   BRA     87
CONECT      C40    4 C41  N39  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  N39  H43 H43A
CONECT      N39    3 C40  C43  C38
CONECT      C38    4 N39  C37  H38 H38A
CONECT      C37    4 C38  C36  H37 H37A
CONECT      C36    3 C37  O52  N17
CONECT      O52    1 C36
CONECT      N17    3 C36  C3  HN17
CONECT      C3     3 N17  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C10  C5
CONECT      C10    3 C6   N19  C9
CONECT      N19    3 C10  C28 HN19
CONECT      C28    3 N19  C29  C27
CONECT      C29    3 C28  C24  H29
CONECT      C24    3 C29  C25  H24
CONECT      C25    3 C24  N15  C26
CONECT      N15    3 C25  C16  C18
CONECT      C16    4 N15  H16 H16A H16B
CONECT      C18    4 N15  H18 H18A H18B
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   C11  C9
CONECT      C11    3 C8   C12  H11
CONECT      C9     3 C10  C8   C14
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  N21
CONECT      N21    3 C12  C44 HN21
CONECT      C44    3 N21  O53  C45
CONECT      O53    1 C44
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  N47  H46 H46A
CONECT      N47    3 C46  C48  C51
CONECT      C48    4 N47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 N47  C50  H51 H51A
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN17    1 N17
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN19    1 N19
CONECT      H29    1 C29
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN21    1 N21
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
END   
HET    BRA             87
HETSYN     BRA N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-di
HETSYN   2 BRA yl)bis(3-pyrrolidin-1-ylpropanamide)
HETNAM     BRA 9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolid
HETNAM   2 BRA inopropionamido) acridine
FORMUL      BRA    C35 H43 N7 O2

RESIDUE   BRB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      BR4    1 C4
CONECT      O1     2 C7   HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    BRB             16
HETNAM     BRB PARA-BROMOBENZYL ALCOHOL
FORMUL      BRB    C7 H7 Br1 O1

RESIDUE   BRC     38
CONECT      C1     3 OE1  OE2  C2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  BR1 H121 H122
CONECT      BR1    1 C12
CONECT      HO2    1 OE2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    BRC             38
HETNAM     BRC 12-BROMODODECANOIC ACID
FORMUL      BRC    C12 H23 Br1 O2

RESIDUE   BRD     31
CONECT      C4     3 N3   C5   HC4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C7   C1'
CONECT      C7     3 N1   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      O2     1 C2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' H2'1
CONECT      O3'    2 C3'  H3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C5     3 C4   C6   HC5
CONECT      HC4    1 C4
CONECT      HN3    1 N3
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'1    1 O2'
CONECT      H3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      HC5    1 C5
END   
HET    BRD             31
HETNAM     BRD 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE
FORMUL      BRD    C10 H14 N2 O5

RESIDUE   BRE     43
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   C23
CONECT      C4     3 C2   C5   C6
CONECT      N1     2 C3   C7
CONECT      C5     3 C4   O1   O2
CONECT      C23    3 C3   C8   C9
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 N1   C6   C11
CONECT      C8     3 C23  C12  H81
CONECT      C9     3 C23  C13  H91
CONECT      O1     1 C5
CONECT      O2     2 C5   HO2
CONECT      C10    3 C6   C14 H101
CONECT      C11    3 C7   C15 H111
CONECT      C12    3 C8   C16 H121
CONECT      C13    3 C9   C16 H131
CONECT      C14    3 C10  C15  F1
CONECT      C15    3 C11  C14 H151
CONECT      C16    3 C12  C13  C17
CONECT      F1     1 C14
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20 H181
CONECT      C19    3 C17  C22 H191
CONECT      C20    3 C18  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C19  C21 H221
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
END   
HET    BRE             43
HETSYN     BRE BREQUINAR ANALOG
HETNAM     BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLI
HETNAM   2 BRE C ACID
FORMUL      BRE    C23 H16 F1 N1 O2

RESIDUE   BRF     43
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   C23
CONECT      C4     3 C2   C5   C6
CONECT      N1     2 C3   C7
CONECT      C5     3 C4   O1   O2
CONECT      C23    3 C3   C8   C9
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 N1   C6   C11
CONECT      C8     3 C23  C12  H8
CONECT      C9     3 C23  C13  H9
CONECT      O1     1 C5
CONECT      O2     2 C5   H2
CONECT      C10    3 C6   C14  H10
CONECT      C11    3 C7   C15  H11
CONECT      C12    3 C8   C16  H12
CONECT      C13    3 C9   C16  H13
CONECT      C14    3 C10  C15  F1
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C12  C13  C17
CONECT      F1     1 C14
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20  F2
CONECT      C19    3 C17  C22  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C19  C21  H22
CONECT      F2     1 C18
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H2     1 O2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BRF             43
HETNAM     BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINO
HETNAM   2 BRF LINE-4-CARBOXYLIC ACID
FORMUL      BRF    C23 H15 F2 N1 O2

RESIDUE   BRG     16
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   BR
CONECT      BR     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H7     1 N7
END   
HET    BRG             16
HETNAM     BRG 8-BROMOGUANINE
FORMUL      BRG    C5 H4 Br1 N5 O1

RESIDUE   BRH     20
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   BR1  C6
CONECT      BR1    1 C5
CONECT      C6     3 C5   O3   N2
CONECT      O3     2 C6   H7
CONECT      N2     2 C6   O4
CONECT      O4     2 C4   N2
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O3
END   
HET    BRH             20
HETSYN     BRH BR-HIBO
HETNAM     BRH (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONI
HETNAM   2 BRH C ACID
FORMUL      BRH    C6 H7 Br1 N2 O4

RESIDUE   BRI     25
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4   H41  H42  H43
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    BRI             25
HETNAM     BRI (O4)-METHYL-2-DEOXYFUCOSE
FORMUL      BRI    C7 H14 O4

RESIDUE   BRJ      9
CONECT      OB1    2 CB1  HB1
CONECT      CB1    4 OB1  CB  HB11 HB12
CONECT      CB     4 CB1  BR1 HB1A  HB2
CONECT      BR1    1 CB
CONECT      HB1    1 OB1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB1A    1 CB
CONECT      HB2    1 CB
END   
HET    BRJ              9
HETNAM     BRJ 2-BROMOETHANOL
FORMUL      BRJ    C2 H5 Br1 O1

RESIDUE   BRK     42
CONECT      CAB    4 OAP HAB1 HAB2 HAB3
CONECT      OAP    2 CAB  CAU
CONECT      CAU    3 OAP  CAJ  CAI
CONECT      CAJ    3 CAU  CAL  HAJ
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAI    3 CAU  CAK  HAI
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAW    3 CAL  CAK  CAR
CONECT      CAR    3 CAW  OAD  CAY
CONECT      OAD    1 CAR
CONECT      CAY    3 CAR  SAQ  CAV
CONECT      SAQ    2 CAY  CAX
CONECT      CAV    3 CAY  NAC  NAM
CONECT      NAC    3 CAV HAC1 HAC2
CONECT      NAM    3 CAV  CAX  HAM
CONECT      CAX    3 SAQ  NAM  NAN
CONECT      NAN    2 CAX  CAS
CONECT      CAS    3 NAN  CAE  CAF
CONECT      CAE    3 CAS  CAG  HAE
CONECT      CAG    3 CAE  CAT  HAG
CONECT      CAT    3 CAG  OAO  CAH
CONECT      OAO    2 CAT  CAA
CONECT      CAA    4 OAO HAA1 HAA2 HAA3
CONECT      CAH    3 CAT  CAF  HAH
CONECT      CAF    3 CAS  CAH  HAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAM    1 NAM
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
END   
HET    BRK             42
HETNAM     BRK {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,
HETNAM   2 BRK 3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE
FORMUL      BRK    C18 H17 N3 O3 S1

RESIDUE   BRL     44
CONECT      S1     2 C2   C5
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      O13    2 C10  C14
CONECT      N3     3 C2   C4   HN3
CONECT      N16    3 C15  C16  C17
CONECT      N18    2 C17  C19
CONECT      C2     3 S1   O2   N3
CONECT      C4     3 O4   N3   C5
CONECT      C5     4 S1   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O13  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      C16    4 N16 H161 H162 H163
CONECT      C17    3 N16  N18  C22
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BRL             44
HETSYN     BRL BRL49653; ROSIGLITAZONE
HETNAM     BRL 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMI
HETNAM   2 BRL NO)ETHOXY]PHENYL]METHYL]-(9CL)
FORMUL      BRL    C18 H19 N3 O3 S1

RESIDUE   BRM      8
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO1
CONECT      C2     4 C1   BR2  H21  H22
CONECT      BR2    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O2
END   
HET    BRM              8
HETNAM     BRM 2-BROMOACETYL GROUP
FORMUL      BRM    C2 H3 Br1 O2

RESIDUE   BRN     36
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   NA   NB
CONECT      NA     2 C7   HA
CONECT      NB     3 C7   HB1  HB2
CONECT      N1     3 C1   N    HN1
CONECT      N      2 N1   N1'
CONECT      N1'    2 N    C1'
CONECT      C1'    3 N1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  NA'  NB'
CONECT      NA'    2 C7'  HA'
CONECT      NB'    3 C7' HB'1 HB'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 NA
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HA'    1 NA'
CONECT     HB'1    1 NB'
CONECT     HB'2    1 NB'
END   
HET    BRN             36
HETSYN     BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZIN
HETSYN   2 BRN E
HETNAM     BRN BERENIL
FORMUL      BRN    C14 H15 N7

RESIDUE   BRO      1
END   
HET    BRO              1
HETNAM     BRO BROMO GROUP
FORMUL      BRO    Br1

RESIDUE   BRP     10
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C3   BR
CONECT      C3     4 C2   O    H31  H32
CONECT      BR     1 C2
CONECT      O      2 C3   H
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 O
END   
HET    BRP             10
HETNAM     BRP 2-BROMO-2-PROPENE-1-OL
FORMUL      BRP    C3 H5 Br1 O1

RESIDUE   BRQ     35
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAS    3 CAL  CL   CAF
CONECT      CL     1 CAS
CONECT      CAF    3 CAS  CAE  HAF
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAT    3 CAL  CAI  NAN
CONECT      NAN    3 CAT  CAV  HAN
CONECT      CAV    3 NAN  SAO  NAM
CONECT      SAO    2 CAV  CAW
CONECT      NAM    3 CAV  CAR  HAM
CONECT      CAR    3 NAM  NAA  CAW
CONECT      NAA    3 CAR  H1   H2
CONECT      CAW    3 SAO  CAR  CAP
CONECT      CAP    3 CAW  OAB  CAU
CONECT      OAB    1 CAP
CONECT      CAU    3 CAP  CAJ  CAK
CONECT      CAJ    3 CAU  CAG  HAJ
CONECT      CAG    3 CAJ  CAQ  HAG
CONECT      CAQ    3 CAG  F    CAH
CONECT      F      1 CAQ
CONECT      CAH    3 CAQ  CAK  HAH
CONECT      CAK    3 CAU  CAH  HAK
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 NAM
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
END   
HET    BRQ             35
HETNAM     BRQ {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOR
HETNAM   2 BRQ OPHENYL)METHANONE
FORMUL      BRQ    C16 H12 Cl1 F1 N3 O1 S1 1+

RESIDUE   BRR     28
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C11  C5   H6
CONECT      C11    3 C6   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      C5     4 C6   N3   H51  H52
CONECT      N3     3 C5   C2   O4
CONECT      C2     3 N3   O1   H2
CONECT      O1     1 C2
CONECT      O4     2 N3   HO4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H13    1 O13
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2     1 C2
CONECT      HO4    1 O4
END   
HET    BRR             28
HETNAM     BRR (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID
FORMUL      BRR    C8 H15 N1 O4

RESIDUE   BRS     33
CONECT      N1     3 O2   O3   C12
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      N4     3 O5   O6   C8
CONECT      O5     1 N4
CONECT      O6     1 N4
CONECT      C7     3 C8   C12  HC7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  O13
CONECT      C12    3 N1   C7   C11
CONECT      O13    2 C11 HO13
CONECT      C14    3 C15  C19 HC14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 CL20
CONECT      C19    3 C14  C18 HC19
CONECT     CL20    1 C18
CONECT      C21    4 C10  C15  C22 HC21
CONECT      C22    4 C21 H221 H222 H223
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HO13    1 O13
CONECT     HC14    1 C14
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC19    1 C19
CONECT     HC21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    BRS             33
HETSYN     BRS DNP-19
HETNAM     BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
FORMUL      BRS    C14 H11 Cl1 N2 O5

RESIDUE   BRT     15
CONECT      C2     3 N3   C1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   BR   C6
CONECT      BR     1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   O9   N8
CONECT      O9     1 C7
CONECT      N8     3 C7  H8N1 H8N2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
END   
HET    BRT             15
HETNAM     BRT 5-BROMONICOTINAMIDE
FORMUL      BRT    C6 H5 Br1 N2 O1

RESIDUE   BRU     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      BR     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    BRU             33
HETNAM     BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BRU    C9 H12 Br1 N2 O8 P1

RESIDUE   BRV     20
CONECT      C10    3 C3   O11  O12
CONECT      C7     3 C1   O8   O9
CONECT      C5     3 C4   N13  C6
CONECT      C4     3 C5   C3   BR2
CONECT      C3     3 C10  C4   C2
CONECT      C2     3 C3   BR1  C1
CONECT      N13    3 C5  HN13 HN1A
CONECT      BR1    1 C2
CONECT      BR2    1 C4
CONECT      BR3    1 C6
CONECT      C1     3 C7   C2   C6
CONECT      C6     3 C5   BR3  C1
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      HO8    1 O8
CONECT     HO12    1 O12
END   
HET    BRV             20
HETSYN     BRV 5-Amino-2,4,6-tribromoisophthalic acid
HETNAM     BRV 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
FORMUL      BRV    C8 H4 Br3 N1 O4

RESIDUE   BRW     32
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  N24
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21 BR21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      N24    2 C2   O39
CONECT      O39    2 N24  H39
CONECT     BR21    1 C20
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H39    1 O39
END   
HET    BRW             32
HETSYN     BRW (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME
HETNAM     BRW 6-BROMOINDIRUBIN-3'-OXIME
FORMUL      BRW    C16 H10 Br1 N3 O2

RESIDUE   BRX     32
CONECT      O2     1 C2
CONECT      C2     3 O2   N2   C1
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H41C H42C
CONECT      O4     2 C4   H4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N9   C8
CONECT      N9     3 C9   O9B  O9A
CONECT      O9B    1 N9
CONECT      O9A    1 N9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C1     4 C2   BR1  BR2  H1
CONECT      BR1    1 C1
CONECT      BR2    1 C1
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      H4     1 O4
CONECT      HA     1 O5
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
END   
HET    BRX             32
HETNAM     BRX BROMAMPHENICOL
FORMUL      BRX    C11 H12 Br2 N2 O5

RESIDUE   BRY     30
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  O1
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  BR1
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      O1     1 C2
CONECT      BR1    1 C21
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    BRY             30
HETNAM     BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIAT
HETNAM   2 BRY E
FORMUL      BRY    C16 H9 Br1 N2 O2

RESIDUE   BRZ     45
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C9   O14
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C1   C9  HC10
CONECT      O11    2 C4   C12
CONECT      C12    4 O11  C13  C20 HC12
CONECT      C13    4 C3   C12 HC11 HC1A
CONECT      O14    1 C8
CONECT      C15    4 C9   C16  C17  C18
CONECT      C16    4 C15 HC61 HC62 HC63
CONECT      C17    4 C15 HC71 HC72 HC73
CONECT      C18    3 C15  C19 HC18
CONECT      C19    3 C18 HC91 HC92
CONECT      C20    4 C12  O21  C22  C23
CONECT      O21    2 C20 HO21
CONECT      C22    4 C20 HC21 HC22 HC23
CONECT      C23    4 C20 HC31 HC32 HC33
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC10    1 C10
CONECT     HC12    1 C12
CONECT     HC11    1 C13
CONECT     HC1A    1 C13
CONECT     HC61    1 C16
CONECT     HC62    1 C16
CONECT     HC63    1 C16
CONECT     HC71    1 C17
CONECT     HC72    1 C17
CONECT     HC73    1 C17
CONECT     HC18    1 C18
CONECT     HC91    1 C19
CONECT     HC92    1 C19
CONECT     HO21    1 O21
CONECT     HC21    1 C22
CONECT     HC22    1 C22
CONECT     HC23    1 C22
CONECT     HC31    1 C23
CONECT     HC32    1 C23
CONECT     HC33    1 C23
END   
HET    BRZ             45
HETNAM     BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-D
HETNAM   2 BRZ IHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
FORMUL      BRZ    C19 H22 O4

RESIDUE   BS0     40
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  CAF  H5
CONECT      CAF    3 CAA  CAE  OAG
CONECT      CAH    4 CAI  OAG  H6   H7
CONECT      CAI    3 CAH  NAM  SAJ
CONECT      CAK    3 CAL  CAN  NAM
CONECT      CAL    3 CAK  SAJ  H8
CONECT      CAN    3 CAK  CAO  CAP
CONECT      CAO    3 CAN  CAQ  H9
CONECT      CAP    3 CAN  CAR  H10
CONECT      CAQ    3 CAO  CAS  H11
CONECT      CAR    3 CAP  CAS  CAT
CONECT      CAS    3 CAQ  CAR  NAV
CONECT      CAT    4 CAR  CAU  H12  H13
CONECT      CAU    4 CAT  CAW  H14  H15
CONECT      CAW    3 CAU  NAV  OAX
CONECT      NAM    2 CAI  CAK
CONECT      NAV    3 CAS  CAW  H16
CONECT      OAG    2 CAF  CAH
CONECT      OAX    1 CAW
CONECT      SAJ    2 CAI  CAL
CONECT      H1     1 CAA
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAL
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 NAV
END   
HET    BS0             40
HETNAM     BS0 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-q
HETNAM   2 BS0 uinolin-2-one
FORMUL      BS0    C19 H16 N2 O2 S1

RESIDUE   BS1     56
CONECT      C17    4 N1  H171 H172 H173
CONECT      N1     4 C17  C16  C3   C2
CONECT      C16    4 N1  H161 H162 H163
CONECT      C3     4 N1   C12  C8   H3
CONECT      C12    4 C3   C13 H121 H122
CONECT      C13    4 C12  C2  H131 H132
CONECT      C2     4 N1   C13  C7   H2
CONECT      C8     4 C3   C6  H81C H82C
CONECT      C6     4 C8   C7   O1   H6
CONECT      C7     4 C2   C6  H71C H72C
CONECT      O1     2 C6   C1
CONECT      C1     4 O1   C5   C4   H1
CONECT      C5     3 C1   C19  C9
CONECT      C19    3 C5   C23  H19
CONECT      C23    3 C19  C26  H23
CONECT      C26    3 C23  C21  H26
CONECT      C21    3 C26  C9   H21
CONECT      C9     3 C5   C21  C15
CONECT      C15    4 C9   C14 H151 H152
CONECT      C14    4 C15  C10 H141 H142
CONECT      C10    3 C14  C22  C4
CONECT      C22    3 C10  C25  H22
CONECT      C25    3 C22  C24  H25
CONECT      C24    3 C25  C18  H24
CONECT      C18    3 C24  C4   H18
CONECT      C4     3 C1   C10  C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H18    1 C18
END   
HET    BS1             56
HETNAM     BS1 (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YL
HETNAM   2 BS1 OXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
FORMUL      BS1    C24 H30 N1 O1 1+

RESIDUE   BS2     63
CONECT      CAY    3 CAL  CAW  CBD
CONECT      CAL    3 CAY  CAF  HAL
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAD    3 CAF  CAJ  HAD
CONECT      CAJ    3 CAD  CAW  HAJ
CONECT      CAW    3 CAY  CAJ  CAN
CONECT      CAN    4 CAW  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAX HAO1 HAO2
CONECT      CAX    3 CAO  CAK  CAZ
CONECT      CAK    3 CAX  CAE  HAK
CONECT      CAE    3 CAK  CAG  HAE
CONECT      CAG    3 CAE  CAM  HAG
CONECT      CAM    3 CAG  CAZ  HAM
CONECT      CAZ    3 CAX  CAM  CBD
CONECT      CBD    4 CAY  CAZ  OAU  HBD
CONECT      OAU    2 CBD  CBA
CONECT      CBA    4 OAU  CAT  CAS  HBA
CONECT      CAT    4 CBA  CBC HAT1 HAT2
CONECT      CAS    4 CBA  CBB HAS1 HAS2
CONECT      CBB    4 CAS  CAP  NBE  HBB
CONECT      CAP    4 CBB  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBC HAQ1 HAQ2
CONECT      CBC    4 CAT  CAQ  NBE  HBC
CONECT      NBE    4 CBB  CBC  CAR  HBE
CONECT      CAR    4 NBE  CAV HAR1 HAR2
CONECT      CAV    3 CAR  CAH  CAI
CONECT      CAH    3 CAV  CAB  HAH
CONECT      CAB    3 CAH  CAA  HAB
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAC    3 CAA  CAI  HAC
CONECT      CAI    3 CAV  CAC  HAI
CONECT      HAL    1 CAL
CONECT      HBD    1 CBD
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAJ    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT      HBA    1 CBA
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HBE    1 NBE
END   
HET    BS2             63
HETNAM     BS2 (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,
HETNAM   2 BS2 D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE
FORMUL      BS2    C29 H32 N1 O1 1+

RESIDUE   BS3      1
END   
HET    BS3              1
HETNAM     BS3 Bismuth(III) ION
FORMUL      BS3    Bi1 3+

RESIDUE   BS4     31
CONECT      NAA    3 CAP HNAA HNAB
CONECT      OAB    1 CAO
CONECT      OAC    1 SAS
CONECT      OAD    1 SAS
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAL  CAP  HAJ
CONECT      CAK    3 CAM  CAP  HAK
CONECT      CAL    3 CAJ  CAR  HAL
CONECT      CAM    3 CAK  CAR  HAM
CONECT      NAN    3 CAO  SAS HNAN
CONECT      CAO    3 OAB  NAN  CAQ
CONECT      CAP    3 NAA  CAJ  CAK
CONECT      CAQ    3 CAH  CAI  CAO
CONECT      CAR    3 CAL  CAM  SAS
CONECT      SAS    4 OAC  OAD  NAN  CAR
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAN    1 NAN
END   
HET    BS4             31
HETNAM     BS4 N-[(4-aminophenyl)sulfonyl]benzamide
FORMUL      BS4    C13 H12 N2 O3 S1

RESIDUE   BS5     67
CONECT      S      4 N5'  NBB  OP1  OP2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N1B    3 C3B  C5B HN1B
CONECT      S1B    2 C2B  C6B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2B    4 S1B  C4B  C7B  H2B
CONECT      N2B    3 C3B  C4B HN2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3B    3 N1B  N2B  O3B
CONECT      O3B    1 C3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4B    4 C2B  N2B  C5B  H4B
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 S    C5' HN5'
CONECT      C5B    4 N1B  C4B  C6B  H5B
CONECT      C6B    4 S1B  C5B  H6B H6BA
CONECT      C7B    4 C2B  C8B  H7B H7BA
CONECT      C8B    4 C7B  C9B  H8B H8BA
CONECT      C9B    4 C8B  CAB  H9B H9BA
CONECT      CAB    4 C9B  CBB  HAB HABA
CONECT      CBB    3 CAB  NBB  OCB
CONECT      NBB    3 S    CBB HNBB
CONECT      OCB    1 CBB
CONECT      OP1    1 S
CONECT      OP2    1 S
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HN1B    1 N1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
CONECT     HN2B    1 N2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT      H7B    1 C7B
CONECT     H7BA    1 C7B
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H9B    1 C9B
CONECT     H9BA    1 C9B
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HNBB    1 NBB
END   
HET    BS5             67
HETNAM     BS5 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno
HETNAM   2 BS5 [3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosin
HETNAM   3 BS5 e
FORMUL      BS5    C20 H29 N9 O7 S2

RESIDUE   BS6     58
CONECT      C1     3 C2   C6   N11
CONECT      C12    3 C7   N11  O13
CONECT      C14    4 N11  H1   H2   H3
CONECT      C17    3 C18  C22  S16
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C20  H5
CONECT      C2     3 C1   C3   C7
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  O29
CONECT      C24    4 C25  N23  H8   H9
CONECT      C25    4 C24  N26  H10  H11
CONECT      C27    4 C28  N26  H12  H13
CONECT      C28    4 C27  N23  H14  H15
CONECT      C3     3 C2   C4   N10
CONECT      C30    4 O29  H16  H17  H18
CONECT      C31    4 N26  H19  H20  H21
CONECT      C4     3 C3   C5   N15
CONECT      C5     3 C4   C6   H22
CONECT      C6     3 C1   C5   H23
CONECT      C7     3 C12  C2   C8
CONECT      C8     3 C7   C9   H24
CONECT      C9     3 C8   N10  N23
CONECT      N10    2 C3   C9
CONECT      N11    3 C1   C12  C14
CONECT      N15    3 C4   S16  H25
CONECT      N23    3 C24  C28  C9
CONECT      N26    3 C25  C27  C31
CONECT      O13    1 C12
CONECT      O29    2 C22  C30
CONECT      O32    1 S16
CONECT      O33    1 S16
CONECT      S16    4 C17  N15  O32  O33
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C8
CONECT      H25    1 N15
END   
HET    BS6             58
HETNAM     BS6 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxid
HETNAM   2 BS6 anylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12)
HETNAM   3 BS6 ,4,6,8,10-pentaen-9-yl]benzenesulfonamide
FORMUL      BS6    C23 H25 N5 O4 S1

RESIDUE   BS7     39
CONECT      C3     4 C2   C4   O3   H3
CONECT      C20    3 C21  N19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C03 H221
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C22  C02  C04
CONECT      C04    3 C03  C05  N19
CONECT      C05    3 C04  C06  O1
CONECT      C06    3 C01  C05 H061
CONECT      O1     2 C05  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C3   C1   O2   H2
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      N19    2 C20  C04
CONECT      H3     1 C3
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    BS7             39
HETSYN     BS7 quinolin-8-yl beta-D-galactopyranoside; 8-hydroxyquinol
HETSYN   2 BS7 ine beta-galactoside
HETNAM     BS7 8-hydroxyquinoline beta-galactopyranoside
FORMUL      BS7    C15 H17 N1 O6

RESIDUE   BS8     25
CONECT      C10    3 C11  N09  H1
CONECT      C13    3 C05  C14  H2
CONECT      C02    3 N01  N03  N17
CONECT      C04    3 C05  C16  N03
CONECT      C05    3 C13  C04  C06
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  N09  H4
CONECT      C11    3 C10  C06  F12
CONECT      C14    3 C13  N15  H5
CONECT      C16    3 C04  N15  N17
CONECT      F12    1 C11
CONECT      N01    3 C02  H6   H7
CONECT      N03    3 C02  C04  H8
CONECT      N09    2 C10  C08
CONECT      N15    2 C14  C16
CONECT      N17    2 C02  C16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C14
CONECT      H6     1 N01
CONECT      H7     1 N01
CONECT      H8     1 N03
END   
HET    BS8             25
HETNAM     BS8 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin
HETNAM   2 BS8 -2-amine
FORMUL      BS8    C11 H8 F1 N5

RESIDUE   BSA     26
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 S8   C10  H71  H72
CONECT      S8     4 C7   O11  O12  O15
CONECT      N9     3 C10  C13  HN9
CONECT      C10    4 C7   N9  H101 H102
CONECT      O11    2 S8   H11
CONECT      O12    1 S8
CONECT      C13    3 C1   N9   O14
CONECT      O14    1 C13
CONECT      O15    1 S8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 O11
END   
HET    BSA             26
HETNAM     BSA 2-(BENZOYLAMINO)ETHANESULFONIC ACID
FORMUL      BSA    C9 H11 N1 O4 S1

RESIDUE   BSB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19 H20C
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H20C    1 C20
END   
HET    BSB             34
HETNAM     BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE
FORMUL      BSB    C14 H14 N2 O3 S1

RESIDUE   BSC     32
CONECT      CAB    4 CAC HAB1 HAB2 HAB3
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  SAF HAE1 HAE2
CONECT      SAF    4 CAE  NAA  OAG  CAH
CONECT      NAA    2 SAF HAA1
CONECT      OAG    1 SAF
CONECT      CAH    4 SAF  CB  HAH1 HAH2
CONECT      CB     4 CAH  CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   HN1  HN2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 NAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    BSC             32
HETSYN     BSC L-BUTHIONINE-[S,R]-SULFOXIMINE
HETNAM     BSC (2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid
FORMUL      BSC    C8 H18 N2 O3 S1

RESIDUE   BSD     89
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18  N21  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N21    3 C17  C21  H21
CONECT      C21    3 N21  O21  C23
CONECT      O21    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N22
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C22
CONECT      C28    3 C23  C27  H28
CONECT      N22    3 C25  C29  S2
CONECT      C29    4 N22 H291 H292 H293
CONECT      S2     4 N22  O23  O24  C20
CONECT      O23    1 S2
CONECT      O24    1 S2
CONECT      C20    4 S2  H201 H202 H203
CONECT      C22    3 C27  O22  N3
CONECT      O22    1 C22
CONECT      N3     3 C22  C31  H3
CONECT      C31    4 N3   C32  C39  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C39    4 C31  O3   C30  H39
CONECT      O3     2 C39  HA
CONECT      C30    4 C39  N4  H301 H302
CONECT      N4     3 C30  C41  H4
CONECT      C41    4 N4   C42 H411 H412
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  O4
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      O4     2 C44  C48
CONECT      C48    4 O4  H481 H482 H483
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 N21
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 N3
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H39    1 C39
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      HA     1 O3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H4     1 N4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT      H47    1 C47
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    BSD             89
HETNAM     BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino
HETNAM   2 BSD ]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phe
HETNAM   3 BSD nylethyl]benzene-1,3-dicarboxamide
FORMUL      BSD    C36 H42 N4 O6 S1

RESIDUE   BSE     17
CONECT      N      3 CC   H    H2
CONECT      CC     4 N    CA   HC1  HC2
CONECT      CA     4 CC   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      HXT    1 OXT
END   
HET    BSE             17
HETNAM     BSE BETA-3-SERINE
FORMUL      BSE    C4 H9 N1 O3

RESIDUE   BSF     27
CONECT      OAA    1 SAP
CONECT      OAB    1 SAP
CONECT      OAC    2 BOR  H11
CONECT      OAD    2 BOR  H12
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAK    4 NAM  BOR  HAK HAKA
CONECT      CAL    4 CAN  SAP  HAL HALA
CONECT      NAM    3 CAK  SAP HNAM
CONECT      CAN    3 CAI  CAJ  CAL
CONECT      SAP    4 OAA  OAB  CAL  NAM
CONECT      BOR    3 OAC  OAD  CAK
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT      H11    1 OAC
CONECT      H12    1 OAD
END   
HET    BSF             27
HETNAM     BSF {[(benzylsulfonyl)amino]methyl}boronic acid
FORMUL      BSF    C8 H12 B1 N1 O4 S1

RESIDUE   BSG     30
CONECT      OAA    2 CAO  H10
CONECT      OAB    1 SAS
CONECT      OAC    1 SAS
CONECT      OAD    1 CAO
CONECT      OAE    2 BOR  H11
CONECT      OAF    2 BOR  H12
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAI    3 CAK  CAP  HAI
CONECT      CAJ    3 CAH  CAQ  HAJ
CONECT      CAK    3 CAI  CAQ  HAK
CONECT      CAL    4 NAN  BOR  HAL HALA
CONECT      CAM    4 CAP  SAS  HAM HAMA
CONECT      NAN    3 CAL  SAS HNAN
CONECT      CAO    3 OAA  OAD  CAQ
CONECT      CAP    3 CAH  CAI  CAM
CONECT      CAQ    3 CAJ  CAK  CAO
CONECT      SAS    4 OAB  OAC  CAM  NAN
CONECT      BOR    3 OAE  OAF  CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAN    1 NAN
CONECT      H10    1 OAA
CONECT      H11    1 OAE
CONECT      H12    1 OAF
END   
HET    BSG             30
HETNAM     BSG 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic 
HETNAM   2 BSG acid
FORMUL      BSG    C9 H12 B1 N1 O6 S1

RESIDUE   BSH     43
CONECT      OAA    2 CAT  H16
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      OAD    1 CAT
CONECT      OAE    2 BOR  H17
CONECT      OAF    2 BOR  H18
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAL  HAI
CONECT      CAJ    3 CAH  CAM  HAJ
CONECT      CAK    3 CAN  CAO  HAK
CONECT      CAL    3 CAI  CAU  HAL
CONECT      CAM    3 CAJ  CAU  HAM
CONECT      CAN    3 CAK  CAV  HAN
CONECT      CAO    3 CAK  CAW  HAO
CONECT      CAP    3 CAV  CAW  HAP
CONECT      CAQ    4 CAV  CAX  HAQ HAQA
CONECT      CAR    4 CAU  SAZ  HAR HARA
CONECT      NAS    3 CAX  SAZ HNAS
CONECT      CAT    3 OAA  OAD  CAW
CONECT      CAU    3 CAL  CAM  CAR
CONECT      CAV    3 CAN  CAP  CAQ
CONECT      CAW    3 CAO  CAP  CAT
CONECT      CAX    4 CAQ  NAS  BOR  HAX
CONECT      SAZ    4 OAB  OAC  CAR  NAS
CONECT      BOR    3 OAE  OAF  CAX
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HAX    1 CAX
CONECT      H16    1 OAA
CONECT      H17    1 OAE
CONECT      H18    1 OAF
END   
HET    BSH             43
HETNAM     BSH 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)e
HETNAM   2 BSH thyl]benzoic acid
FORMUL      BSH    C16 H18 B1 N1 O6 S1

RESIDUE   BSI     47
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C7   C4
CONECT      C7     4 C3   N8  HC71 HC72
CONECT      C9     4 C10  N8   C43  HC9
CONECT      C10    4 C9   C4  HC01 HC02
CONECT      C16    3 C21  S15  C17
CONECT      C19    3 C20  C22  C18
CONECT      C20    3 C19  C21 HC20
CONECT      C21    3 C16  C20 HC21
CONECT      C22    3 C19  C27  C23
CONECT      C24    3 C23  C25 HC24
CONECT      C27    3 C22  C26 HC27
CONECT      O28    1 S15
CONECT      C4     3 C3   C10  C5
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N8     3 C7   C9   S15
CONECT      S15    4 C16  O28  N8   O29
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C19  C17 HC18
CONECT      C23    3 C22  C24 HC23
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C27  C25 HC26
CONECT      O29    1 S15
CONECT      C43    3 C9   O45  O46
CONECT      O45    1 C43
CONECT      O46    2 C43 HO46
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC02    1 C10
CONECT     HC20    1 C20
CONECT     HC21    1 C21
CONECT     HC24    1 C24
CONECT     HC27    1 C27
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC23    1 C23
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     HO46    1 O46
END   
HET    BSI             47
HETNAM     BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
HETNAM   2 BSI -3-CARBOXYLIC ACID
FORMUL      BSI    C22 H19 N1 O4 S1

RESIDUE   BSJ    136
CONECT      O56    2 C66  H56
CONECT      C66    4 O56  C65  C61  H66
CONECT      C65    4 C66  O55  C64  H65
CONECT      O55    2 C65  H55
CONECT      C64    4 C65  N53  C63  H64
CONECT      N53    3 C64 H531 H532
CONECT      C63    4 C64  C62 H631 H632
CONECT      C62    4 C63  N52  C61  H62
CONECT      N52    3 C62 H521 H522
CONECT      C61    4 C66  C62  O54  H61
CONECT      O54    2 C61  C60
CONECT      C60    4 O54  O53  C55  H60
CONECT      O53    2 C60  C59
CONECT      C55    4 C60  N50  C56  HA
CONECT      N50    3 C55 H501 H502
CONECT      C56    4 C55  O51  C57  HB
CONECT      O51    2 C56  H51
CONECT      C57    4 C56  O52  C59  H57
CONECT      O52    2 C57  H52
CONECT      C59    4 O53  C57  C58  H59
CONECT      C58    4 C59  N51 H581 H582
CONECT      N51    3 C58  C54  HC
CONECT      C54    3 N51  O57  C53
CONECT      O57    1 C54
CONECT      C53    4 C54  C52  HA1  HB2
CONECT      C52    4 C53  S1   HB1  HC2
CONECT      S1     2 C52  C51
CONECT      C51    4 S1   C50 H511 H512
CONECT      C50    3 C51  N49  H50
CONECT      N49    2 C50  C49
CONECT      C49    3 N49  O49  C48
CONECT      O49    1 C49
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  N46 H471 H472
CONECT      N46    3 C47  C46  H46
CONECT      C46    3 N46  O46  C45
CONECT      O46    1 C46
CONECT      C45    4 C46  O45  C42  H45
CONECT      O45    2 C45  HD
CONECT      C42    4 C45  C43  C44  C41
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C41    4 C42  O33 H411 H412
CONECT      O33    2 C41  P3
CONECT      P3     4 O33  O31  O32  O24
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O24    2 P3   P2
CONECT      P2     4 O24  O22  O23  O21
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT      O21    2 P2   C15
CONECT      C15    4 O21  C14 H151 H152
CONECT      C14    4 C15  O17  C13  H14
CONECT      O17    2 C14  C11
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13  P1
CONECT      P1     4 O13  O16  O14  O15
CONECT      O16    2 P1   H16
CONECT      O14    2 P1   HE
CONECT      O15    1 P1
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12  HF
CONECT      C11    4 O17  C12  N1   H11
CONECT      N1     3 C11  C1   C5
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C5   C3
CONECT      C5     3 N1   C2   N5
CONECT      N5     2 C5   C4
CONECT      C4     3 N5   N4   H4
CONECT      N4     2 C4   C3
CONECT      C3     3 C2   N4   N3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      H56    1 O56
CONECT      H66    1 C66
CONECT      H65    1 C65
CONECT      H61    1 C61
CONECT      H55    1 O55
CONECT      H64    1 C64
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H62    1 C62
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT      H60    1 C60
CONECT      HA     1 C55
CONECT      H59    1 C59
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      HB     1 C56
CONECT      H51    1 O51
CONECT      H57    1 C57
CONECT      H52    1 O52
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      HC     1 N51
CONECT      HA1    1 C53
CONECT      HB2    1 C53
CONECT      HB1    1 C52
CONECT      HC2    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H50    1 C50
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H46    1 N46
CONECT      H45    1 C45
CONECT      HD     1 O45
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H411    1 C41
CONECT     H412    1 C41
xxCONECT      H32    1 O32
xxCONECT      H23    1 O23
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT      H16    1 O16
xxCONECT      HE     1 O14
CONECT      HF     1 O12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
END   
HET    BSJ            136
HETNAM     BSJ (3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6
HETNAM   2 BSJ S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydro
HETNAM   3 BSJ xytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,
HETNAM   4 BSJ 15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,
HETNAM   5 BSJ 3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosph
HETNAM   6 BSJ onooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphospha
HETNAM   7 BSJ te
FORMUL      BSJ    C36 H62 N11 O23 P3 S1

RESIDUE   BSM     45
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C18
CONECT      C18    3 O21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C7   H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C7   H16
CONECT      C7     3 C20  C16  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  H24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H24    1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    BSM             45
HETNAM     BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH
HETNAM   2 BSM ENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      BSM    C19 H18 Cl1 N3 O4

RESIDUE   BSO     33
CONECT      C11    3 O11  O12  C10
CONECT      O11    2 C11  H11
CONECT      O12    1 C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C8   C2  H7C1 H7C2
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     3 C2   C6   O10
CONECT      C6     4 S1   C5  H6C1 H6C2
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   H1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HA
CONECT      C4     4 C2   C5   N2   H4
CONECT      O10    1 S1
CONECT      H11    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H2     1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      HA     1 N2
CONECT      H4     1 C4
END   
HET    BSO             33
HETSYN     BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]
HETSYN   2 BSO IMIDAZOL-4-YL]PENTANOIC ACID
HETNAM     BSO BIOTIN-D-SULFOXIDE
FORMUL      BSO    C10 H16 N2 O4 S1

RESIDUE   BSP     44
CONECT      C5     3 C4   C6   BR5
CONECT      C4     3 C5   C3   BR4
CONECT      C3     3 C4   C8   C2
CONECT      C8     3 C3   C7   C9
CONECT      C7     3 C8   C6   BR7
CONECT      C6     3 C5   C7   BR6
CONECT      BR6    1 C6
CONECT      BR7    1 C7
CONECT      BR5    1 C5
CONECT      BR4    1 C4
CONECT      C9     3 C8   O1   O9
CONECT      O1     2 C9   C2
CONECT      O9     1 C9
CONECT      C2     4 C3   O1   C1'  C1B
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  S1'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4'  H4'
CONECT      S1'    4 C3'  OS1  OS2  OS3
CONECT      OS1    1 S1'
CONECT      OS2    1 S1'
CONECT      OS3    1 S1'
CONECT      C1B    3 C2   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  S1B
CONECT      C4B    3 C3B  C5B  O4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O4B    2 C4B  H4B
CONECT      S1B    4 C3B  OSA  OSB  OSC
CONECT      OSA    1 S1B
CONECT      OSB    1 S1B
CONECT      OSC    1 S1B
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H4'    1 O4'
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4B    1 O4B
END   
HET    BSP             44
HETSYN     BSP BROMOSULFALEIN
HETNAM     BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDE
HETNAM   2 BSP NE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION
FORMUL      BSP    C20 H8 Br4 O10 S2 2-

RESIDUE   BST     59
CONECT      O4     2 C6'  HO4
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   N4   O6
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  N6   H4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      O3     1 C6'
CONECT      C6'    3 O4   C5'  O3
CONECT      N6     3 C4'  C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N9   C10  H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    3 N12  N14  N15
CONECT      N14    2 C14  H14
CONECT      N15    3 C14 H151 H152
CONECT      N4     3 C4  HN41 HN42
CONECT      O6     2 C4   HO6
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO6    1 O6
END   
HET    BST             59
HETSYN     BST TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
HETNAM     BST 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-Y
HETNAM   2 BST L)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3
HETNAM   3 BST ,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      BST    C17 H28 N8 O6

RESIDUE   BSU     28
CONECT      N7     3 C8   C5   H22
CONECT      C8     3 N7   N9   O11
CONECT      N9     3 C8   C10  H23
CONECT      O11    1 C8
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 C2   C6   H11
CONECT      C6     3 C5   C1   H61
CONECT      C10    3 N9   C16  C12
CONECT      C16    3 C10  C15 H161
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C15  C13 H141
CONECT      C13    3 C14  C12 H131
CONECT      C12    3 C10  C13 H121
CONECT      H22    1 N7
CONECT      H23    1 N9
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT     H161    1 C16
CONECT     H151    1 C15
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     H121    1 C12
END   
HET    BSU             28
HETSYN     BSU DIPHENYLCARBAMIDE
HETNAM     BSU 1,3-DIPHENYLUREA
FORMUL      BSU    C13 H12 N2 O1

RESIDUE   BSV     32
CONECT      C10    3 C08  C11  H1
CONECT      C13    3 C11  O14  O15
CONECT      C17    4 C16  C18  H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H8
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  C16
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C10  C07  O09
CONECT      C11    3 C10  C13  O12
CONECT      C16    4 C17  C05  C18  H12
CONECT      C18    4 C17  C16  H13  H14
CONECT      O09    1 C08
CONECT      O12    2 C11  H15
CONECT      O14    2 C13  H16
CONECT      O15    1 C13
CONECT      H1     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C06
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 O12
CONECT      H16    1 O14
END   
HET    BSV             32
HETNAM     BSV (2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobu
HETNAM   2 BSV t-2-enoic acid
FORMUL      BSV    C14 H14 O4

RESIDUE   BSW     24
CONECT      C10    3 C15  C06  C11
CONECT      C15    3 C10  C14  F16
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  N03  H2
CONECT      C04    3 C05  N03  N09
CONECT      C05    3 C01  C04  C06
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  N09  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  N13  H6
CONECT      C14    3 C15  N13  H7
CONECT      F16    1 C15
CONECT      N03    3 C02  C04  H8
CONECT      N09    2 C04  C08
CONECT      N13    2 C12  C14
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 N03
END   
HET    BSW             24
HETNAM     BSW 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin
HETNAM   2 BSW e
FORMUL      BSW    C12 H8 F1 N3

RESIDUE   BSX     20
CONECT      C7     3 C9   C4   H1
CONECT      C9     3 C7   C6   H2
CONECT      C4     3 C7   C1   H3
CONECT      C6     3 C9   C3   H4
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C6   C1   F10
CONECT      C2     4 C1   C5   H5   H6
CONECT      C5     4 C2   N8   H7   H8
CONECT      N8     3 C5   H9   H10
CONECT      F10    1 C3
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N8
CONECT      H10    1 N8
END   
HET    BSX             20
HETNAM     BSX 2-(2-fluorophenyl)ethanamine
FORMUL      BSX    C8 H10 F1 N1

RESIDUE   BSY      5
CONECT      O1     1 SE
CONECT      O2     2 SE   H2
CONECT      O3     1 SE
CONECT      SE     3 O1   O2   O3
CONECT      H2     1 O2
END   
HET    BSY              5
HETNAM     BSY BISELENITE ION
FORMUL      BSY    H1 O3 Se1 1-

RESIDUE   BSZ     20
CONECT      S      4 CG   OB1  OB2  OXT
CONECT      CL     1 CE2
CONECT      CG     3 S    CD1  CD2
CONECT      CH     4 OH   HH   HHA  HHB
CONECT      OH     2 CH   CZ
CONECT      CZ     3 OH   CE1  CE2
CONECT      OB1    1 S
CONECT      OB2    1 S
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CL   CZ   CD2
CONECT      OXT    2 S    HXT
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HHB    1 CH
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    BSZ             20
HETNAM     BSZ 3-chloro-4-methoxybenzenesulfonic acid
FORMUL      BSZ    C7 H7 Cl1 O4 S1

RESIDUE   BT0     42
CONECT      C1     3 C2   C6   N11
CONECT      C10    3 C3   C9   H1
CONECT      C12    3 C7   N11  O13
CONECT      C14    4 N11  H2   H3   H4
CONECT      C17    3 C18  C22  S16
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C20  H5
CONECT      C2     3 C1   C3   C7
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C17  C21  H8
CONECT      C24    4 O23  H9   H10  H11
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   N15
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C1   C5   H13
CONECT      C7     3 C12  C2   C8
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C10  C8   H15
CONECT      N11    3 C1   C12  C14
CONECT      N15    3 C4   S16  H16
CONECT      O13    1 C12
CONECT      O23    2 C18  C24
CONECT      O25    1 S16
CONECT      O26    1 S16
CONECT      S16    4 C17  N15  O25  O26
CONECT      H1     1 C10
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 N15
END   
HET    BT0             42
HETNAM     BT0 2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-
HETNAM   2 BT0 yl)benzenesulfonamide
FORMUL      BT0    C19 H16 N2 O4 S1

RESIDUE   BT1     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     3 C9   C13  O1
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  N1   H15
CONECT      N1     2 C15  C19
CONECT      C19    3 N1   C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BT1             74
HETNAM     BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPH
HETNAM   2 BT1 EN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANON
HETNAM   3 BT1 E
FORMUL      BT1    C32 H35 N3 O3 S1

RESIDUE   BT2     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  H32
CONECT      C19    3 C32  C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BT2             76
HETNAM     BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID
HETNAM   2 BT2 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE
FORMUL      BT2    C33 H38 N2 O2 S1

RESIDUE   BT3     76
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  N1   O2
CONECT      N1     2 C16  C20
CONECT      C20    3 C10  N1   H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  H32
CONECT      C19    3 C32  C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HO1    1 O1
END   
HET    BT3             76
HETNAM     BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID
HETNAM   2 BT3 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
FORMUL      BT3    C32 H37 N3 O3 S1

RESIDUE   BT5     66
CONECT      CBB    3 OBB  OCB  CAB
CONECT      OBB    2 CBB  P
CONECT      OCB    1 CBB
CONECT      CAB    4 CBB  C9B H101 H102
CONECT      C9B    4 CAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C2B H7B1 H7B2
CONECT      C2B    4 C7B  S1B  C4B  H2B
CONECT      S1B    2 C2B  C6B
CONECT      C6B    4 S1B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  N1B  C4B  H5B
CONECT      N1B    3 C5B  C3B  H1B
CONECT      C3B    3 N1B  O3B  N2B
CONECT      O3B    1 C3B
CONECT      N2B    3 C3B  C4B  H4
CONECT      C4B    4 C2B  C5B  N2B  H4B
CONECT      P      4 OBB  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H101    1 CAB
CONECT     H102    1 CAB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H1B    1 N1B
CONECT      H4     1 N2B
CONECT      H4B    1 C4B
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    BT5             66
HETNAM     BT5 BIOTINYL-5-AMP
FORMUL      BT5    C20 H28 N7 O9 P1 S1

RESIDUE   BT6     13
CONECT      S1     2 C1   HS1
CONECT      C1     3 S1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      HS1    1 S1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    BT6             13
HETNAM     BT6 benzenethiol
FORMUL      BT6    C6 H6 S1

RESIDUE   BT7     31
CONECT      N10    2 C09  N06
CONECT      C11    4 C08  C13  O12  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  C04  N06  H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  H10  H11  H12
CONECT      C07    3 C08  N06  H13
CONECT      C08    3 C11  C07  C09
CONECT      C09    3 N10  C08  H14
CONECT      C13    4 C11  F14  F15  H15
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      N06    3 N10  C03  C07
CONECT      O12    2 C11  H16
CONECT      H1     1 C11
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C13
CONECT      H16    1 O12
END   
HET    BT7             31
HETNAM     BT7 (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]et
HETNAM   2 BT7 han-1-ol
FORMUL      BT7    C10 H16 F2 N2 O1

RESIDUE   BT8     54
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C13    4 N08  C12  H13 H13A
CONECT      C15    4 C14  O16  H15 H15A
CONECT      C17    3 C22  O16  C18
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H22
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  N06  N08
CONECT      N06    2 C05  N07
CONECT      N07    2 C02  N06
CONECT      N08    3 C13  C05  C09
CONECT      C09    4 C10  N08  H09 H09A
CONECT      C11    4 C10  C12  C14  H11
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    4 C15  C11  H14 H14A
CONECT      O16    2 C15  C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O23    2 C21  N24
CONECT      N24    2 O23  C25
CONECT      C25    3 C20  N24  O26
CONECT      O26    2 C25  C27
CONECT      C27    4 C28  O26  H27 H27A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    BT8             54
HETSYN     BT8 BTA798
HETNAM     BT8 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl
HETNAM   2 BT8 ]ethoxy}-1,2-benzoxazole
FORMUL      BT8    C21 H26 N4 O3

RESIDUE   BT9     30
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C14
CONECT      N07    3 C04  C08  H5
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C08  C12  H9
CONECT      C14    3 C06  O15  O16
CONECT      O15    2 C14  H10
CONECT      O16    1 C14
CONECT      C17    4 C11  F18  F19  F20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 N07
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 O15
END   
HET    BT9             30
HETNAM     BT9 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid
FORMUL      BT9    C14 H10 F3 N1 O2

RESIDUE   BTA     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    BTA             19
HETNAM     BTA 4-DEMETHYL-LEUCINE
FORMUL      BTA    C5 H11 N1 O2

RESIDUE   BTB     33
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   C4   N
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C4     4 C2   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      N      3 C2   C5   C7
CONECT      C5     4 N    C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N    C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    BTB             33
HETSYN     BTB BIS-TRIS BUFFER
HETNAM     BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE
HETNAM   2 BTB -1,3-DIOL
FORMUL      BTB    C8 H19 N1 O5

RESIDUE   BTC     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    BTC             14
HETSYN     BTC BIS-TRIS BUFFER
HETNAM     BTC CYSTEINE
FORMUL      BTC    C3 H7 N1 O2 S1

RESIDUE   BTD     35
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C55
CONECT      C55    3 C5   C44  S11
CONECT      C44    3 C55  C33  H44
CONECT      C33    3 C44  C22  H33
CONECT      C22    3 C33  S11  BR
CONECT      S11    2 C55  C22
CONECT      BR     1 C22
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H44    1 C44
CONECT      H33    1 C33
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    BTD             35
HETNAM     BTD 5-BROMOTHIENYLDEOXYURIDINE
FORMUL      BTD    C13 H13 Br1 N2 O5 S1

RESIDUE   BTE     15
CONECT      N10    3 C1   H1   H2
CONECT      C1     3 N10  C6   C2
CONECT      C6     3 C1   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   N9   C2
CONECT      N9     2 C3   S8
CONECT      S8     2 N9   N7
CONECT      N7     2 S8   C2
CONECT      C2     3 C1   C3   N7
CONECT      H1     1 N10
CONECT      H2     1 N10
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
END   
HET    BTE             15
HETNAM     BTE 2,1,3-benzothiadiazol-4-amine
FORMUL      BTE    C6 H5 N3 S1

RESIDUE   BTF     66
CONECT      C1     3 C2   C5   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      N1     3 C3   C4   FE1
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C1   C4   H4
CONECT      C6     3 C7   C10  H5
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   N2
CONECT      N2     3 C9   C10  FE1
CONECT      C10    3 C6   N2   H7
CONECT      N3     1 C11
CONECT      C11    2 FE1  N3
CONECT      N4     1 C12
CONECT      C12    2 FE1  N4
CONECT      N5     1 C13
CONECT      C13    2 FE1  N5
CONECT      N6     1 C14
CONECT      C14    2 FE1  N6
CONECT      C15    4 C7   N7   H24  H25
CONECT      C16    4 C17  C19  H26  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    3 C17  N7   O1
CONECT      C19    4 C16  C20  H30  H31
CONECT      C20    4 C19  C21  H32  H33
CONECT      C21    4 C20  C23  S1   H34
CONECT      C22    4 C24  S1   H35  H36
CONECT      C23    4 C21  C24  N9   H37
CONECT      C24    4 C22  C23  N8   H38
CONECT      C25    3 O2   N8   N9
CONECT      N7     3 C15  C18  H39
CONECT      O1     1 C18
CONECT      O2     1 C25
CONECT      N8     3 C24  C25  H40
CONECT      N9     3 C23  C25  H41
CONECT      S1     2 C21  C22
CONECT      C26    4 C1  H251 H261 H271
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C24
CONECT      H39    1 N7
CONECT      H40    1 N8
CONECT      H41    1 N9
CONECT     H251    1 C26
CONECT     H261    1 C26
CONECT     H271    1 C26
END   
HET    BTF             66
HETNAM     BTF iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imi
HETNAM   2 BTF dazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl
HETNAM   3 BTF -4-ylmethyl)-amide
FORMUL      BTF    C26 H27 Fe1 N9 O2 S1

RESIDUE   BTG     53
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18  C25
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  O23  O24
CONECT      C2     4 C3   C1   N2   H2
CONECT      C7     3 N2   C8   O7
CONECT      O3     2 C3   HO3
CONECT      C3     4 C2   O3   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C11
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C15  C17  C11
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      O23    1 C22
CONECT      O24    2 C22  H1A
CONECT      C25    3 C17  C21 H251
CONECT      N2     3 C2   C7   HN2
CONECT      C8     4 C7   H81  H82  H83
CONECT      O7     1 C7
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H1A    1 O24
CONECT     H251    1 C25
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BTG             53
HETSYN     BTG 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]ox
HETSYN   2 BTG y}[1,1'-biphenyl]-3-carboxylic acid
HETNAM     BTG ortho-biphenyl-2'-carboxyl N-acetyl-beta-galactosaminos
HETNAM   2 BTG ide
FORMUL      BTG    C21 H23 N1 O8

RESIDUE   BTH     72
CONECT      O40    1 C25
CONECT      C25    3 O40  N4   C24
CONECT      N4     3 C25  C33  HN4
CONECT      C33    4 N4   C34  C35  H33
CONECT      C34    3 C33  O39  C31
CONECT      O39    1 C34
CONECT      C31    4 C34 H311 H312 H313
CONECT      C35    4 C33  C15 H351 H352
CONECT      C15    3 C35  O37  O36
CONECT      O37    1 C15
CONECT      O36    2 C15  H36
CONECT      C24    4 C25  C26  C23  H24
CONECT      C26    3 C24  S41  C27
CONECT      S41    2 C26  C14
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C14  H28
CONECT      C14    3 S41  C28  H14
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C9  H221 H222
CONECT      C9     4 C22  C10  H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      N3     3 C10  C17  HN3
CONECT      C17    3 N3   O38  C30
CONECT      O38    1 C17
CONECT      C30    3 C17  C32  C13
CONECT      C32    3 C30  C19  H32
CONECT      C19    3 C32  C11  H19
CONECT      C13    3 C30  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C19  C12  N2
CONECT      N2     3 C11  C20  HN2
CONECT      C20    3 N2   N1   C16
CONECT      N1     2 C20  C21
CONECT      C16    3 C20  N5   H16
CONECT      N5     2 C16  C29
CONECT      C29    3 N5   C21  C7
CONECT      C21    3 N1   C29  C6
CONECT      C7     3 C29  C8   H7
CONECT      C8     3 C7   C18  H8
CONECT      C18    3 C8   C6   H18
CONECT      C6     3 C21  C18  H6
CONECT      HN4    1 N4
CONECT      H33    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 O36
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT      H32    1 C32
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H6     1 C6
END   
HET    BTH             72
HETNAM     BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-TH
HETNAM   2 BTH IOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
FORMUL      BTH    C30 H31 N5 O5 S1

RESIDUE   BTI     31
CONECT      C11    3 O11  C10  H11
CONECT      O11    1 C11
CONECT      C10    4 C11  C9  H102 H103
CONECT      C9     4 C10  C8   H92  H93
CONECT      C8     4 C9   C7   H82  H83
CONECT      C7     4 C8   C2   H72  H73
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H62  H63
CONECT      C5     4 C6   N3   C4   H5
CONECT      N3     3 C5   C3   HN3
CONECT      C3     3 N3   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      H11    1 C11
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTI             31
HETNAM     BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTAN
HETNAM   2 BTI AL
FORMUL      BTI    C10 H16 N2 O2 S1

RESIDUE   BTJ    139
CONECT      C1     4 C2   H1   H1A  H31
CONECT      N1     3 C3   C4   HN1
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   N5   H56
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C5   C6
CONECT      C3     3 N1   O1   C2
CONECT      O3     2 C7   C8
CONECT      C4     4 N1   C5   H4   H4A
CONECT      O4     1 C9
CONECT      C5     4 O2   C4   H5   H5A
CONECT      N5     3 C2   C39  HN5
CONECT      C6     4 O2   C7   H6   H6A
CONECT      N6     3 C41  HN6 HN6A
CONECT      C7     4 O3   C6   H7   H7A
CONECT      C8     4 O3   C9   H8   H8A
CONECT      C9     3 N2   O4   C8
CONECT      O9     1 C39
CONECT      C10    4 N2   C11  C25  H20
CONECT      O10    2 C46  C49
CONECT      C11    3 C10  N3   O6
CONECT      O11    2 C40 HO11
CONECT      C25    4 C10  C12 H571 H581
CONECT      C39    3 N5   O9   C40
CONECT      C40    4 O11  C39  C41  H40
CONECT      C41    4 N6   C40  C42  H41
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 O10  C45  C47
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C49    4 O10  C50  H49 H49A
CONECT      C50    3 C49  C51  C55
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C50  C54  H55
CONECT      N3     3 C11  C26  H46
CONECT      O6     1 C11
CONECT      C26    4 N3   C24  C27 H471
CONECT      C24    3 C26  O7   N4
CONECT      O7     1 C24
CONECT      N4     3 C24 H481 H491
CONECT      C27    4 C26  C28  H50 H511
CONECT      C28    4 C27  C29 H521 H531
CONECT      C29    4 C28  C30 H541 H551
CONECT      C30    4 C29  N7  H561  H57
CONECT      N7     3 C30  C32  H58
CONECT      C32    3 N7   C31  O8
CONECT      C31    4 C32  C33  H59  H60
CONECT      C33    4 C31  C34  H61  H62
CONECT      O8     1 C32
CONECT      C34    4 C33  C35  H63  H64
CONECT      C35    2 C34  C36
CONECT      C36    2 C35  H65
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H31    1 C1
CONECT      HN1    1 N1
CONECT      H56    1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H20    1 C10
CONECT     HO11    1 O11
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H46    1 N3
CONECT     H471    1 C26
CONECT     H481    1 N4
CONECT     H491    1 N4
CONECT      H50    1 C27
CONECT     H511    1 C27
CONECT     H521    1 C28
CONECT     H531    1 C28
CONECT     H541    1 C29
CONECT     H551    1 C29
CONECT     H561    1 C30
CONECT      H57    1 C30
CONECT      H58    1 N7
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H61    1 C33
CONECT      H62    1 C33
CONECT      H63    1 C34
CONECT      H64    1 C34
CONECT      H65    1 C36
CONECT      C12    3 C25  C13  C17
CONECT      C13    3 C12  C14 H591
CONECT      C14    3 C13  C15 H601
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H611
CONECT      C17    3 C12  C16 H621
CONECT      C18    3 C15  C19  O5
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21 H631
CONECT      C21    3 C20  C22 H641
CONECT      C22    3 C21  C23 H651
CONECT      C23    3 C22  C37  H66
CONECT      C37    3 C19  C23  H67
CONECT      O5     1 C18
CONECT     H571    1 C25
CONECT     H581    1 C25
CONECT     H591    1 C13
CONECT     H601    1 C14
CONECT     H611    1 C16
CONECT     H621    1 C17
CONECT     H631    1 C20
CONECT     H641    1 C21
CONECT     H651    1 C22
CONECT      H66    1 C23
CONECT      H67    1 C37
END   
HET    BTJ            139
HETNAM     BTJ N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2
HETNAM   2 BTJ -hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-
HETNAM   3 BTJ 4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide
FORMUL      BTJ    C54 H67 N7 O11

RESIDUE   BTK     35
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      NZ     3 CE   CAN  HNZ
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      OAD    1 CAN
CONECT      CAF    4 CAA  CAJ  HAF HAFA
CONECT      CAJ    4 CAF  CAN  HAJ HAJA
CONECT      CAN    3 NZ   OAD  CAJ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HNZ    1 NZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HXT    1 OXT
END   
HET    BTK             35
HETNAM     BTK N~6~-butanoyl-L-lysine
FORMUL      BTK    C10 H20 N2 O3

RESIDUE   BTL     19
CONECT      O1     1 C
CONECT      C      3 O1   CA   H
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      4 CA   C3   C2   C1
CONECT      C3     4 N    H31  H32  H33
CONECT      C2     4 N    H21  H22  H23
CONECT      C1     4 N    H11  H12  H13
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BTL             19
HETSYN     BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM; N,N,N-TRIMETHYL AMMON
HETSYN   2 BTL IUM ACETALDEHYDE
HETNAM     BTL BETAINE ALDEHYDE
FORMUL      BTL    C5 H12 N O

RESIDUE   BTM     36
CONECT      N      4 C1   C2   C4   C6
CONECT      C1     4 N    C8   H1   H1A
CONECT      C2     4 N    C3   H2   H2A
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 N    C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 N    C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BTM             36
HETNAM     BTM N-benzyl-N,N-diethylethanaminium
FORMUL      BTM    C13 H22 N1 1+

RESIDUE   BTN     32
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTN             32
HETNAM     BTN BIOTIN
FORMUL      BTN    C10 H16 N2 O3 S1

RESIDUE   BTO     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C3   O    O1
CONECT      O      1 N
CONECT      O1     1 N
CONECT      C7     3 C5   N1   N2
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   O15
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H14
CONECT      O15    2 C8   N2
CONECT      N2     2 C7   O15
CONECT      H14    1 O14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
END   
HET    BTO             31
HETNAM     BTO 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
FORMUL      BTO    C12 H11 N3 O5

RESIDUE   BTP     25
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   C'   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     4 C2   S'   H'1  H'2
CONECT      S'     2 C'   HS'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      HS'    1 S'
END   
HET    BTP             25
HETNAM     BTP 2-THIOMETHYL-3-PHENYLPROPANOIC ACID
FORMUL      BTP    C10 H12 O2 S1

RESIDUE   BTQ     32
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTQ             32
HETSYN     BTQ 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL
HETSYN   2 BTQ -4-YL]PENTANOIC ACID
HETNAM     BTQ EPI-BIOTIN
FORMUL      BTQ    C10 H16 N2 O3 S1

RESIDUE   BTR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  BR2  CZ2
CONECT      BR2    1 CH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HZ2    1 CZ2
END   
HET    BTR             27
HETNAM     BTR 6-BROMO-TRYPTOPHAN
FORMUL      BTR    C11 H11 Br1 N2 O2

RESIDUE   BTS     28
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C6     3 C5   C7   H6
CONECT      N3     2 C2   C3A
CONECT      C2     3 N3   S1   S2
CONECT      S1     2 C2   C7A
CONECT      C7A    3 S1   C3A  C7
CONECT      C3A    3 C4   N3   C7A
CONECT      C7     3 C6   C7A  H7
CONECT      S2     2 C2   C1
CONECT      C1     4 S2   C8   H11  H12
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     4 C8   S3   H91  H92
CONECT      S3     4 C9   O2   O3   O4
CONECT      O2     1 S3
CONECT      O3     1 S3
CONECT      O4     2 S3   HO4
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    BTS             28
HETNAM     BTS 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID
FORMUL      BTS    C10 H11 N1 O3 S3

RESIDUE   BTT     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BTT             16
HETNAM     BTT BENZENE-1,2,4,5-TETROL
FORMUL      BTT    C6 H6 O4

RESIDUE   BTU     45
CONECT      CAK    4 CAW  OAC  HAK HAKA
CONECT      CAW    4 CAK  CAV  OAH  OAN
CONECT      CAV    4 CAW  CAR  O1   HAV
CONECT      CAR    4 CAV  CAT  OAG  HAR
CONECT      CAT    4 CAR  CAJ  OAN  HAT
CONECT      CAJ    4 CAT  OAB  HAJ HAJA
CONECT      OAC    2 CAK HOAC
CONECT      OAH    2 CAW HOAH
CONECT      O1     2 CAV  C1
CONECT      OAG    2 CAR HOAG
CONECT      OAN    2 CAW  CAT
CONECT      OAB    2 CAJ HOAB
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAC    1 OAC
CONECT     HOAH    1 OAH
CONECT     HOAG    1 OAG
CONECT     HOAB    1 OAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BTU             45
HETNAM     BTU 3-O-alpha-D-glucopyranosyl-beta-D-fructofuranose
FORMUL      BTU    C12 H22 O11

RESIDUE   BTV     54
CONECT      C16    3 C15  C17  H1
CONECT      C19    3 C18  O20  O21
CONECT      C22    3 C18  C23  H2
CONECT      N25    2 C11  N24
CONECT      C02    3 N03  N29  O01
CONECT      C04    4 C05  C28  N03  H3
CONECT      C05    4 C04  C06  S26  H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C06  C08  H8   H9
CONECT      C08    4 C07  C09  H10  H11
CONECT      C09    4 C08  C10  H12  H13
CONECT      C10    4 C09  C11  H14  H15
CONECT      C11    3 N25  C10  C12
CONECT      C12    3 C11  N13  H16
CONECT      C14    4 C15  N13  H17  H18
CONECT      C15    3 C16  C14  C23
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C19  C22  C17
CONECT      C23    3 C22  C15  H20
CONECT      C27    4 C28  S26  H21  H22
CONECT      C28    4 C04  C27  N29  H23
CONECT      N03    3 C02  C04  H25
CONECT      N13    3 C12  C14  N24
CONECT      N24    2 N25  N13
CONECT      N29    3 C02  C28  H26
CONECT      O01    1 C02
CONECT      O20    1 C19
CONECT      O21    2 C19  H27
CONECT      S26    2 C05  C27
CONECT      H1     1 C16
CONECT      H2     1 C22
CONECT      H3     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C17
CONECT      H20    1 C23
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H25    1 N03
CONECT      H26    1 N29
CONECT      H27    1 O21
END   
HET    BTV             54
HETNAM     BTV 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]i
HETNAM   2 BTV midazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzo
HETNAM   3 BTV ic acid
FORMUL      BTV    C20 H25 N5 O3 S1

RESIDUE   BTW     28
CONECT      C1     4 C2   C5   H1   H1A
CONECT      O1     1 C11
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     4 C2   C4   S1   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 O1   C2   O2
CONECT      O2     2 C11  HO2
CONECT      S1     2 C3   HS1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HO2    1 O2
CONECT      HS1    1 S1
END   
HET    BTW             28
HETSYN     BTW (2S,3R)-2-benzyl-3-mercaptobutanoic acid
HETNAM     BTW (2S,3R)-2-benzyl-3-sulfanylbutanoic acid
FORMUL      BTW    C11 H14 O2 S1

RESIDUE   BTX     67
CONECT      P      4 O1P  O2P  O5'  OBB
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CBB    4 OBB  CAB H111 H112
CONECT      OBB    2 P    CBB
CONECT      CAB    4 CBB  C9B H101 H102
CONECT      C9B    4 CAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C2B H7B1 H7B2
CONECT      C2B    4 C7B  S1B  C4B  H2B
CONECT      S1B    2 C2B  C6B
CONECT      C6B    4 S1B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  N1B  C4B  H5B
CONECT      N1B    3 C5B  C3B  H1B
CONECT      C3B    3 N1B  O3B  N2B
CONECT      O3B    1 C3B
CONECT      N2B    3 C3B  C4B  H2
CONECT      C4B    4 C2B  C5B  N2B  H4B
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H4     1 C2
CONECT     H111    1 CBB
CONECT     H112    1 CBB
CONECT     H101    1 CAB
CONECT     H102    1 CAB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H1B    1 N1B
CONECT      H2     1 N2B
CONECT      H4B    1 C4B
END   
HET    BTX             67
HETSYN     BTX BIOTINOL-5-AMP
HETNAM     BTX ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-
HETNAM   2 BTX TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAH
HETNAM   3 BTX YDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOS
HETNAM   4 BTX PHATE
FORMUL      BTX    C20 H30 N7 O8 P1 S1

RESIDUE   BTY     19
CONECT      C1     3 N2   N6   N11
CONECT      C3     3 O12  N2   N4
CONECT      C5     3 N4   C9   N6
CONECT      C8     3 C9   C10  N7
CONECT      O12    1 C3
CONECT      N2     2 C1   C3
CONECT      N4     3 C3   C5   HN4
CONECT      C9     3 C5   C8   H9
CONECT      C10    4 C8  H101 H102 H103
CONECT      N7     2 C8   N6
CONECT      N6     3 C1   C5   N7
CONECT      N11    3 C1  H111 H112
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    BTY             19
HETNAM     BTY 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one
FORMUL      BTY    C6 H7 N5 O1

RESIDUE   BTZ     37
CONECT      C44    3 S43  C45  H44
CONECT      C49    3 O49  NP   C48
CONECT      O49    1 C49
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  NR  H531 H532
CONECT      C54    3 NR   NS   NT
CONECT      NR     3 C53  C54  HNR
CONECT      NS     3 C54 HNS1 HNS2
CONECT      NT     2 C54  HNT
CONECT      C48    3 C49  C47  NO
CONECT      C47    3 C48  S46  H47
CONECT      S46    2 C47  C46
CONECT      C46    3 S46  NO   C45
CONECT      NO     2 C48  C46
CONECT      S43    2 C44  C43
CONECT      C43    3 S43  NN   H43
CONECT      NN     2 C43  C45
CONECT      C45    3 C44  C46  NN
CONECT      H44    1 C44
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      HNR    1 NR
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT      HNT    1 NT
CONECT      H47    1 C47
CONECT      H43    1 C43
END   
HET    BTZ             37
HETNAM     BTZ N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thia
HETNAM   2 BTZ zole-4-carboxamide
FORMUL      BTZ    C12 H16 N6 O1 S2

RESIDUE   BU0     59
CONECT      N      3 C10  C2   C3
CONECT      C      3 O    C1   N4
CONECT      O      1 C
CONECT      C1     3 C    C2   C21
CONECT      C10    3 N    C11  N1
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  N2   O1
CONECT      C13    4 C14  C15  N2   H1
CONECT      C14    4 C13  H2   H3   H4
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C2     3 N    C1   N3
CONECT      C20    3 C15  C19  H9
CONECT      C21    3 C1   C11  H10
CONECT      C22    3 C23  N3   N4
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  N4   H14
CONECT      C3     4 N    C4   H15  H16
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C5   C7   H18
CONECT      C7     3 C6   C8   H19
CONECT      C8     3 C7   C9   H20
CONECT      C9     3 C4   C8   H21
CONECT      N1     3 C10  H22  H23
CONECT      N2     3 C12  C13  H24
CONECT      N3     3 C2   C22  H25
CONECT      N4     3 C    C22  C26
CONECT      O1     1 C12
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 N1
CONECT      H23    1 N1
CONECT      H24    1 N2
CONECT      H25    1 N3
END   
HET    BU0             59
HETNAM     BU0 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phen
HETNAM   2 BU0 ylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8
HETNAM   3 BU0 }]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
FORMUL      BU0    C27 H25 N5 O2 1+

RESIDUE   BU1     16
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O6   H41  H42
CONECT      O5     2 C1   HO5
CONECT      O6     2 C4   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    BU1             16
HETNAM     BU1 1,4-BUTANEDIOL
FORMUL      BU1    C4 H10 O2

RESIDUE   BU2     16
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    BU2             16
HETNAM     BU2 1,3-BUTANEDIOL
FORMUL      BU2    C4 H10 O2

RESIDUE   BU3     16
CONECT      O6     2 C3   HO6
CONECT      C3     4 O6   C4   C2   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     4 C3   O5   C1   H2
CONECT      O5     2 C2   HO5
CONECT      C1     4 C2   H11  H12  H13
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BU3             16
HETNAM     BU3 (R,R)-2,3-BUTANEDIOL
FORMUL      BU3    C4 H10 O2

RESIDUE   BU4     16
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    BU4             16
HETNAM     BU4 (3R)-butane-1,3-diol
FORMUL      BU4    C4 H10 O2

RESIDUE   BU5     25
CONECT      C10    3 C06  N11  S14
CONECT      C13    3 C12  S14  H1
CONECT      C15    4 C12  O16  H2   H3
CONECT      C01    3 C02  C05  H4
CONECT      C02    3 C01  N03  H5
CONECT      C04    3 C05  N03  N09
CONECT      C05    3 C01  C04  C06
CONECT      C06    3 C10  C05  C07
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  N09  H7
CONECT      C12    3 C13  C15  N11
CONECT      N03    3 C02  C04  H8
CONECT      N09    2 C04  C08
CONECT      N11    2 C10  C12
CONECT      O16    2 C15  H9
CONECT      S14    2 C10  C13
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 N03
CONECT      H9     1 O16
END   
HET    BU5             25
HETNAM     BU5 [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]
HETNAM   2 BU5 methanol
FORMUL      BU5    C11 H9 N3 O1 S1

RESIDUE   BU6     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F23
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      CL7    1 C6
CONECT      S8     4 C4   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  H11
CONECT      C12    3 N11  C13  C16
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  N15
CONECT      N15    3 N14  C16  C17
CONECT      C16    3 C12  N15  H16
CONECT      C17    4 N15  C18  C22  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C17  C21 H221 H222
CONECT      F23    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    BU6             39
HETNAM     BU6 5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzen
HETNAM   2 BU6 esulfonamide
FORMUL      BU6    C14 H16 Cl1 F1 N4 O2 S1

RESIDUE   BU7     34
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAE    3 CAO  CAR  H4
CONECT      CAF    3 CAH  CAN  H6
CONECT      CAG    3 CAI  CAN  H7
CONECT      CAH    3 CAF  CAO  H8
CONECT      CAI    3 CAG  CAO  H9
CONECT      CAJ    4 CAA  CAK  H10  H11
CONECT      CAK    4 CAJ  CAL  H12  H13
CONECT      CAL    4 CAK  NAS  H14  H15
CONECT      CAN    3 CAF  CAG  OAC
CONECT      CAO    3 CAE  CAH  CAI
CONECT      CAP    3 CAR  NAS  OAB
CONECT      CAQ    3 NAS  SAD  SAM
CONECT      CAR    3 CAE  CAP  SAM
CONECT      NAS    3 CAL  CAP  CAQ
CONECT      OAB    1 CAP
CONECT      OAC    2 CAN  H16
CONECT      SAD    1 CAQ
CONECT      SAM    2 CAQ  CAR
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 OAC
END   
HET    BU7             34
HETNAM     BU7 (5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfany
HETNAM   2 BU7 lidene-1,3-thiazolidin-4-one
FORMUL      BU7    C14 H15 N1 O2 S2

RESIDUE   BU8     16
CONECT      C02    3 N01  N03  N10
CONECT      C04    3 C05  C09  N03
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  N08  H3
CONECT      C09    3 C04  N08  N10
CONECT      N01    3 C02  H4   H5
CONECT      N03    3 C02  C04  H6
CONECT      N08    2 C07  C09
CONECT      N10    2 C02  C09
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H6     1 N03
END   
HET    BU8             16
HETNAM     BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine
FORMUL      BU8    C6 H6 N4

RESIDUE   BU9     16
CONECT      C03    4 C04 H031 H032 H033
CONECT      C04    4 C03  O06  C05  H04
CONECT      O06    2 C04  H06
CONECT      C05    4 C04  C01  O6   H05
CONECT      C01    4 C05 H011 H012 H013
CONECT      O6     2 C05  H6
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H05    1 C05
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H04    1 C04
CONECT      H06    1 O06
CONECT      H6     1 O6
END   
HET    BU9             16
HETNAM     BU9 Meso-2,3-Butanediol
FORMUL      BU9    C4 H10 O2

RESIDUE   BUA     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    BUA             14
HETNAM     BUA butanoic acid
FORMUL      BUA    C4 H8 O2

RESIDUE   BUB     18
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C6   H21  H22
CONECT      C6     4 C2   C9   H61  H62
CONECT      C9     4 C6   B12  H91  H92
CONECT      B12    3 C9   O15  O16
CONECT      O15    2 B12 HO15
CONECT      O16    2 B12 HO16
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HO15    1 O15
CONECT     HO16    1 O16
END   
HET    BUB             18
HETNAM     BUB 1-BUTANE BORONIC ACID
FORMUL      BUB    C4 H11 B1 O2

RESIDUE   BUC     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HXT    1 OXT
END   
HET    BUC             27
HETNAM     BUC S,S-BUTYLTHIOCYSTEINE
FORMUL      BUC    C7 H15 N1 O2 S2

RESIDUE   BUD     16
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C2   HO1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    BUD             16
HETNAM     BUD (2S,3S)-butane-2,3-diol
FORMUL      BUD    C4 H10 O2

RESIDUE   BUE     65
CONECT      O34    1 P35
CONECT      P35    4 O34  O36  O37  O38
CONECT      O36    2 P35  H1
CONECT      O37    2 P35  H2
CONECT      O38    2 P35  P39
CONECT      P39    4 O38  O40  O41  O42
CONECT      O40    2 P39  H3
CONECT      O41    1 P39
CONECT      O42    2 P39  C43
CONECT      C43    4 O42  C44  H4   H5
CONECT      C44    3 C43  H6   C1
xxCONECT      H1     1 O36
xxCONECT      H2     1 O37
xxCONECT      H3     1 O40
CONECT      H4     1 C43
CONECT      H5     1 C43
CONECT      H6     1 C44
CONECT      C1     3 C44  C2   C15
CONECT      C2     4 C1   H7   H8   H9
CONECT      C15    4 C1   H25  H26  C19
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      C19    4 C15  C20  H10  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  C3
CONECT      C22    4 C21  H13  H14  H15
CONECT      C3     4 C21  H16  H17  C4
CONECT      H9     1 C2
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   H21  H22  H23
CONECT      C8     4 C6   H24  H27  C9
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H27    1 C8
CONECT      C9     4 C8   C10  H28  H29
CONECT      C10    3 C9   C11  H30
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H31  H32  H33
CONECT      C13    4 C11  H34  H35  H36
CONECT      H28    1 C9
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C12
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 C13
CONECT      H35    1 C13
CONECT      H36    1 C13
END   
HET    BUE             65
HETNAM     BUE NerylNeryl pyrophosphate
FORMUL      BUE    C20 H36 O7 P2

RESIDUE   BUF     62
CONECT      C18    4 C13  H1   H2   H3
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11  H4   H5
CONECT      C11    4 C12  C9   H6   H7
CONECT      C9     4 C11  C10  C8   H8
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10  H9   H10  H11
CONECT      C1     4 C10  C2   H12  H13
CONECT      C2     4 C1   C3   H14  H15
CONECT      C3     4 C2   O3   C4   H16
CONECT      O3     2 C3   H17
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     4 C10  C4   C6   H20
CONECT      C6     4 C5   C7   H21  H22
CONECT      C7     4 C6   C8   H23  H24
CONECT      C8     4 C9   C7   C14  H25
CONECT      C14    4 C13  C8   O14  C15
CONECT      O14    2 C14  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C13  C16  C20  H31
CONECT      C20    3 C17  C22  C21
CONECT      C22    3 C20  C23  H32
CONECT      C23    3 C22  C24  H33
CONECT      C24    3 C23  O24  O21
CONECT      O24    1 C24
CONECT      O21    2 C24  C21
CONECT      C21    3 C20  O21  H34
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 O3
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 O14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C21
END   
HET    BUF             62
HETNAM     BUF bufalin
FORMUL      BUF    C24 H34 O4

RESIDUE   BUG     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    BUG             22
HETNAM     BUG 3-methyl-L-valine
FORMUL      BUG    C6 H13 N1 O2

RESIDUE   BUH     49
CONECT      C1     3 C2   N6   N24
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    4 C15  C10  O12  C31
CONECT      C13    4 C8   O12  H3   H4
CONECT      C14    4 C8   H5   H6   H7
CONECT      C15    4 C11  H8   H9   H10
CONECT      C17    3 C18  N22  H11
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  CL
CONECT      C21    3 C20  C23  N22
CONECT      C23    3 C21  N24  O25
CONECT      C26    4 C18  F28  F29  F30
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   N6   C8
CONECT      N6     2 C1   C5
CONECT      F7     1 C4
CONECT      C8     4 C13  C14  C5   N9
CONECT      N9     2 C8   C10
CONECT      C10    3 C11  N9   N16
CONECT      O12    2 C11  C13
CONECT      N16    3 C10  H13  H14
CONECT      N22    2 C17  C21
CONECT      N24    3 C1   C23  H15
CONECT      O25    1 C23
CONECT      CL     1 C20
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      F30    1 C26
CONECT      C31    4 C11  F32  F33  F34
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 N16
CONECT      H14    1 N16
CONECT      H15    1 N24
END   
HET    BUH             49
HETNAM     BUH ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluo
HETNAM   2 BUH romethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-
HETNAM   3 BUH yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxami
HETNAM   4 BUH de
FORMUL      BUH    C19 H15 Cl1 F7 N5 O2

RESIDUE   BUI     73
CONECT      O9     1 C3
CONECT      C3     3 O9   O8   C2
CONECT      O8     1 C3
CONECT      C2     4 C3   C5   H21  H22
CONECT      C5     4 C2   C10  N4   H5
CONECT      C10    4 C5   N6  H101 H102
CONECT      N6     4 C10  C14  C13  C12
CONECT      C14    4 N6  H141 H142 H143
CONECT      C13    4 N6  H131 H132 H133
CONECT      C12    4 N6  H121 H122 H123
CONECT      N4     3 C5   C1   HN4
CONECT      C1     3 N4   O7   N11
CONECT      O7     1 C1
CONECT      N11    3 C1   C15  H11
CONECT      C15    4 N11  C16 H151 H152
CONECT      C16    4 C15  C24 H161 H162
CONECT      C24    4 C16  C26 H241 H242
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C19 H271 H272
CONECT      C19    4 C27  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C25    4 C23  C18 H251 H252
CONECT      C18    4 C25  C17 H181 H182
CONECT      C17    4 C18  C28 H171 H172
CONECT      C28    4 C17 H281 H282 H283
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN4    1 N4
CONECT      H11    1 N11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BUI             73
HETSYN     BUI ST1326; (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE
HETNAM     BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLA
HETNAM   2 BUI MMONIO)BUTANOATE
FORMUL      BUI    C22 H45 N3 O3

RESIDUE   BUJ     74
CONECT      O14    1 C7
CONECT      C7     3 O14  O13  C4
CONECT      O13    1 C7
CONECT      C4     4 C7   C1   H41  H42
CONECT      C1     4 C4   C3   N2   H1
CONECT      C3     4 C1   N6   H31  H32
CONECT      N6     4 C3   C12  C11  C10
CONECT      C12    4 N6  H121 H122 H123
CONECT      C11    4 N6  H111 H112 H113
CONECT      C10    4 N6  H101 H102 H103
CONECT      N2     3 C1   C5   H2
CONECT      C5     3 N2   O9   C8
CONECT      O9     1 C5
CONECT      C8     4 C5   C15  H81  H82
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BUJ             74
HETSYN     BUJ (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate
HETNAM     BUJ (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoat
HETNAM   2 BUJ e
FORMUL      BUJ    C23 H46 N2 O3

RESIDUE   BUK     85
CONECT      CX     4 CY   CZ   OX   HX
CONECT      CY     4 CX   N02  C06  HY
CONECT      CZ     4 CX   N13  S16  HZ
CONECT      OX     2 CX   HOX
CONECT      N02    3 CY   C19  H02
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  NP2
CONECT      N11    3 C10 H111 H112
CONECT      NP2    2 C10  HP2
CONECT      N13    3 CZ   C14  H13
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 CZ   C15
CONECT      N17    3 C18  C26  H17
CONECT      C18    4 N17  C19  C21  H18
CONECT      C19    3 N02  C18  O20
CONECT      O20    1 C19
CONECT      C21    4 C18  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N24    3 C25  C32  H24
CONECT      C25    4 N24  C26  C28  H25
CONECT      C26    3 N17  C25  O27
CONECT      O27    1 C26
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      C32    3 N24  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H34
CONECT      C35    4 N34  C36  C43  H35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  BR
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      BR     1 C39
CONECT      C43    4 C35 H431 H432 H433
CONECT      HX     1 CX
CONECT      HY     1 CY
CONECT      HZ     1 CZ
CONECT      HOX    1 OX
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      HP2    1 NP2
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BUK             85
HETSYN     BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KE
HETSYN   2 BUK TOTHIAZOLE
HETNAM     BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPA
HETNAM   2 BUK RAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHY
HETNAM   3 BUK DRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE
FORMUL      BUK    C27 H42 Br1 N9 O5 S1

RESIDUE   BUL     64
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   O20  H2
CONECT      C3     4 C2   C4   N16  H3
CONECT      C4     4 C3   C5   O15  H4
CONECT      C5     4 C4   C6   O14  H5
CONECT      C6     4 O1   C5   C12  H6
CONECT      N7     3 C8   C11  H7
CONECT      C8     4 N7   C9   C23  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O20  H10
CONECT      C11    4 N7   C10  C21  H11
CONECT      C12    4 C6   O13 H121 H122
CONECT      O13    2 C12  H13
CONECT      O14    2 C5   S32
CONECT      O15    2 C4   H15
CONECT      N16    3 C3   C17  H16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17 H191 H192 H193
CONECT      O20    2 C2   C10
CONECT      C21    4 C11  O22 H211 H212
CONECT      O22    2 C21  H22
CONECT      C23    3 C8   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  S28 H271 H272
CONECT      S28    4 C27  O29  O30  O31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      O31    2 S28  H31
CONECT      S32    4 O14  O33  O34  O35
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      O35    2 S32  H35
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 O13
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 O22
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H31    1 O31
CONECT      H35    1 O35
END   
HET    BUL             64
HETNAM     BUL BULGECIN A
FORMUL      BUL    C16 H29 N3 O14 S2

RESIDUE   BUM     26
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      CB     4 CG2  CG3  CA   CG1
CONECT      CA     4 CB   C    N    HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      N2     3 C    CN2  H2
CONECT      CN2    4 N2  HN21 HN22 HN23
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 N2
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    BUM             26
HETNAM     BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE
FORMUL      BUM    C7 H16 N2 O1

RESIDUE   BUN     32
CONECT      O2     1 C6
CONECT      C6     3 O2   C7   C5
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   O4   C11
CONECT      O4     2 C12  H3
CONECT      C11    3 C12  C10  H4
CONECT      C10    3 C11  O3   C9
CONECT      O3     2 C10  H5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C4   C2   C13
CONECT      C2     3 C3   C1   H10
CONECT      C1     3 C2   O1   C
CONECT      O1     2 C1   H11
CONECT      C13    3 C3   C14  H12
CONECT      C14    3 C13  C    H13
CONECT      C      3 C1   C14  O
CONECT      O      2 C    H14
CONECT      H3     1 O4
CONECT      H4     1 C11
CONECT      H5     1 O3
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C2
CONECT      H11    1 O1
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 O
END   
HET    BUN             32
HETSYN     BUN 2',3,4,4'-Tetrahydroxychalcone; Butein
HETNAM     BUN (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)pro
HETNAM   2 BUN p-2-en-1-one
FORMUL      BUN    C15 H12 O5

RESIDUE   BUO     12
CONECT      O1     1 C1
CONECT      C1     3 O1   C4   C2
CONECT      C4     4 C1   H1   H2   H3
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   H4   H5   H6
CONECT      O2     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
END   
HET    BUO             12
HETNAM     BUO butane-2,3-dione
FORMUL      BUO    C4 H6 O2

RESIDUE   BUP     44
CONECT      BR     1 C1
CONECT      C1     3 BR   C2   C4
CONECT      N1     3 C3   C4   HN1
CONECT      O1     1 C4
CONECT      P1     4 O6   O7   O8   O9
CONECT      C2     3 C1   N2   H2
CONECT      N2     3 C2   C3   C7
CONECT      O2     1 C3
CONECT      P2     4 O7   O10  O11  O12
CONECT      C3     3 N1   N2   O2
CONECT      O3     2 C7   C8
CONECT      P3     4 O10  O13  O14  O15
CONECT      C4     3 C1   N1   O1
CONECT      O4     2 C6   HO4
CONECT      C5     4 O5   C6   C8   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 O4   C5   C7   H6
CONECT      O6     2 P1   C9
CONECT      C7     4 N2   O3   C6   H7
CONECT      O7     2 P1   P2
CONECT      C8     4 O3   C5   C9   H8
CONECT      O8     2 P1   HO8
CONECT      C9     4 O6   C8   H9   H9A
CONECT      O9     1 P1
CONECT      O10    2 P2   P3
CONECT      O11    2 P2  HO11
CONECT      O12    1 P2
CONECT      O13    2 P3  HO13
CONECT      O14    2 P3  HO14
CONECT      O15    1 P3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
xxCONECT     HO11    1 O11
xxCONECT     HO13    1 O13
xxCONECT     HO14    1 O14
END   
HET    BUP             44
HETNAM     BUP 5-bromouridine 5'-(tetrahydrogen triphosphate)
FORMUL      BUP    C9 H14 Br1 N2 O15 P3

RESIDUE   BUQ     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4  HO51
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO51    1 O5
END   
HET    BUQ             14
HETNAM     BUQ 4-HYDROXY-2-BUTANONE
FORMUL      BUQ    C4 H8 O2

RESIDUE   BUR     54
CONECT      FAE    1 CBF
CONECT      CBF    4 FAE  FAF  FAG  OAW
CONECT      FAF    1 CBF
CONECT      FAG    1 CBF
CONECT      OAW    2 CBF  CAZ
CONECT      CAZ    3 OAW  CAQ  CAR
CONECT      CAQ    3 CAZ  CAO  H1
CONECT      CAO    3 CAQ  CAY  H2
CONECT      CAR    3 CAZ  CAP  H3
CONECT      CAP    3 CAR  CAY  H4
CONECT      CAY    3 CAO  CAP  NAT
CONECT      NAT    3 CAY  CAX  H5
CONECT      CAX    3 NAT  OAD  NAU
CONECT      OAD    1 CAX
CONECT      NAU    3 CAX  CBA  H6
CONECT      CBA    3 NAU  CAL  CBC
CONECT      CAL    3 CBA  CAJ  H7
CONECT      CAJ    3 CAL  CAK  H8
CONECT      CAK    3 CAJ  NAS  H9
CONECT      NAS    2 CAK  CBC
CONECT      CBC    3 CBA  NAS  OAV
CONECT      OAV    2 CBC  CBB
CONECT      CBB    3 OAV  CAM  CBD
CONECT      CAM    3 CBB  CAH  H10
CONECT      CAH    3 CAM  CAI  H11
CONECT      CAI    3 CAH  CAN  H12
CONECT      CAN    3 CAI  CBD  H13
CONECT      CBD    3 CBB  CAN  CBE
CONECT      CBE    4 CBD  CAC  CAA  CAB
CONECT      CAC    4 CBE  H14  H15  H16
CONECT      CAA    4 CBE  H17  H18  H19
CONECT      CAB    4 CBE  H20  H21  H22
CONECT      H1     1 CAQ
CONECT      H2     1 CAO
CONECT      H3     1 CAR
CONECT      H4     1 CAP
CONECT      H5     1 NAT
CONECT      H6     1 NAU
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAM
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAN
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
END   
HET    BUR             54
HETNAM     BUR 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoro
HETNAM   2 BUR methoxy)phenyl]urea
FORMUL      BUR    C23 H22 F3 N3 O3

RESIDUE   BUT     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BUT             14
HETNAM     BUT BUTYL GROUP
FORMUL      BUT    C4 H10

RESIDUE   BUU     40
CONECT      O1     1 C
CONECT      C      3 O1   O    C1
CONECT      O      2 C    H2
CONECT      C1     4 C    N    C2   H1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O2   C7
CONECT      O2     2 C6   HO2
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C6   C8   O3
CONECT      O3     2 C7   C9
CONECT      C9     4 O3   C10  H92  H91
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  N1   C14
CONECT      N1     3 C15  O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      H2     1 O
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    BUU             40
HETNAM     BUU (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidan
HETNAM   2 BUU yl-phenyl]propanoic acid
FORMUL      BUU    C16 H16 N2 O6

RESIDUE   BUV     62
CONECT      N14    2 N8   N13
CONECT      C18    4 C19  C22  N17  H46
CONECT      C15    3 C10  O16  N17
CONECT      C19    4 C18  C20  C23  H47
CONECT      C20    4 C19  C21  H48  H49
CONECT      C21    4 C20  N17  H51  H50
CONECT      C22    3 C18  O29  N30
CONECT      C23    3 C19  C24  C28
CONECT      C24    3 C23  C25  H52
CONECT      C11    3 N8   N12  H45
CONECT      C34    3 C33  C35  C37
CONECT      C27    3 C26  C28  H55
CONECT      C33    3 C34  C32  H59
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H40
CONECT      C3     3 C2   C4   H41
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H42
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 N14  C11  C7
CONECT      C9     3 C6   C10  H43
CONECT      C10    3 C15  C9   H44
CONECT      N12    2 C11  N13
CONECT      N13    2 N14  N12
CONECT      O16    1 C15
CONECT      N17    3 C18  C15  C21
CONECT      C25    3 C24  C26  H53
CONECT      C26    3 C27  C25  H54
CONECT      C28    3 C23  C27  H56
CONECT      O29    1 C22
CONECT      N30    3 C22  C31  H57
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C33  C31  H58
CONECT      C35    3 C34  C36  H60
CONECT      C36    3 C31  C35  H61
CONECT      C37    3 C34  O38  O39
CONECT      O38    1 C37
CONECT      O39    2 C37  H62
CONECT      H46    1 C18
CONECT      H47    1 C19
CONECT      H48    1 C20
CONECT      H49    1 C20
CONECT      H51    1 C21
CONECT      H50    1 C21
CONECT      H52    1 C24
CONECT      H45    1 C11
CONECT      H55    1 C27
CONECT      H59    1 C33
CONECT      H40    1 C2
CONECT      H41    1 C3
CONECT      H42    1 C5
CONECT      H43    1 C9
CONECT      H44    1 C10
CONECT      H53    1 C25
CONECT      H54    1 C26
CONECT      H56    1 C28
CONECT      H57    1 N30
CONECT      H58    1 C32
CONECT      H60    1 C35
CONECT      H61    1 C36
CONECT      H62    1 O39
END   
HET    BUV             62
HETNAM     BUV 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-t
HETNAM   2 BUV etrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2
HETNAM   3 BUV -yl]carbonylamino]benzoic acid
FORMUL      BUV    C28 H23 Cl1 N6 O4

RESIDUE   BUW     46
CONECT      C01    3 C02  C06  N14
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  S07
CONECT      C08    3 C09  C13  S07
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C08  C12  N14
CONECT      N14    3 C01  C13  C15
CONECT      S07    2 C06  C08
CONECT      C15    4 N14  C16  H9   H10
CONECT      C16    4 C15  C17  N18  H11
CONECT      C17    4 C16  H12  H13  H14
CONECT      C19    4 C20  N18  H15  H16
CONECT      C20    4 C19  H17  H18  H19
CONECT      C21    4 C22  N18  H20  H21
CONECT      C22    4 C21  H22  H23  H24
CONECT      N18    3 C16  C19  C21
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
END   
HET    BUW             46
HETNAM     BUW R-ethopropazine
FORMUL      BUW    C19 H24 N2 S1

RESIDUE   BUX     27
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   N
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C4   C    H3
CONECT      C6     3 N1   O1   N
CONECT      C7     3 C8   O    N1
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O1
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  CL1  O2
CONECT      C12    3 C8   O2   O3
CONECT      CL1    1 C11
CONECT      O2     2 C11  C12
CONECT      O3     1 C12
CONECT      O      1 C7
CONECT      N1     2 C6   C7
CONECT      O1     2 C6   C9
CONECT      N      3 C2   C6   H9
CONECT      CL     1 C4
CONECT      C      3 C1   C5   H10
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H6     1 C10
CONECT      H9     1 N
CONECT      H10    1 C
END   
HET    BUX             27
HETNAM     BUX 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]
HETNAM   2 BUX oxazine-4,5-dione
FORMUL      BUX    C13 H6 Cl2 N2 O4

RESIDUE   BUY     59
CONECT      C13    3 C6   C14  H43
CONECT      C17    4 C22  N18  H46  H45
CONECT      C15    3 C14  O16  N18
CONECT      C19    4 C20  C27  N18  H47
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  C26
CONECT      C22    4 C17  C21  H49  H48
CONECT      C23    3 C20  C24  H50
CONECT      C24    3 C23  C25  H51
CONECT      C34    3 C33  C29  N35
CONECT      C27    3 C19  O28  N35
CONECT      C33    3 C34  C32  H57
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H39
CONECT      C3     3 C2   C4   H40
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H41
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H42
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H44
CONECT      O16    1 C15
CONECT      N18    3 C17  C15  C19
CONECT      C25    3 C24  C26  H52
CONECT      C26    3 C21  C25  H53
CONECT      O28    1 C27
CONECT      C29    3 C34  C30  H54
CONECT      C30    3 C29  C31  H55
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C33  C31  H56
CONECT      N35    3 C34  C27  H58
CONECT      C36    3 C31  O37  O38
CONECT      O37    2 C36  H59
CONECT      O38    1 C36
CONECT      H43    1 C13
CONECT      H46    1 C17
CONECT      H45    1 C17
CONECT      H47    1 C19
CONECT      H49    1 C22
CONECT      H48    1 C22
CONECT      H50    1 C23
CONECT      H51    1 C24
CONECT      H57    1 C33
CONECT      H39    1 C2
CONECT      H40    1 C3
CONECT      H41    1 C5
CONECT      H42    1 C9
CONECT      H44    1 C14
CONECT      H52    1 C25
CONECT      H53    1 C26
CONECT      H54    1 C29
CONECT      H55    1 C30
CONECT      H56    1 C32
CONECT      H58    1 N35
CONECT      H59    1 O37
END   
HET    BUY             59
HETNAM     BUY 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazo
HETNAM   2 BUY l-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinol
HETNAM   3 BUY in-1-yl]carbonylamino]benzoic acid
FORMUL      BUY    C27 H21 Cl1 N6 O4

RESIDUE   BV0     58
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N    H3
CONECT      C5     3 C8   N    O
CONECT      C6     3 C1   N    N1
CONECT      C7     3 C8   N1   N5
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H4
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C16  N3   H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C13  C16  H7
CONECT      C20    4 C23  C19  O2   H8
CONECT      C21    4 C22  O2   H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C20  C22  H13  H14
CONECT      N      3 C4   C5   C6
CONECT      C      4 C1   H15  H16  H17
CONECT      O      1 C5
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  N2   O1
CONECT      C12    4 C13  N2   H18  H19
CONECT      C14    3 C13  N3   H20
CONECT      C18    3 C10  N4   N5
CONECT      C19    4 C20  N5   H21  H22
CONECT      N1     2 C6   C7
CONECT      N2     3 C11  C12  H24
CONECT      N3     2 C15  C14
CONECT      N4     3 C18  H25  H26
CONECT      N5     3 C7   C18  C19
CONECT      O1     1 C11
CONECT      O2     2 C20  C21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H24    1 N2
CONECT      H25    1 N4
CONECT      H26    1 N4
END   
HET    BV0             58
HETNAM     BV0 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl
HETNAM   2 BV0 ]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricy
HETNAM   3 BV0 clo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-
HETNAM   4 BV0 carboxamide
FORMUL      BV0    C24 H25 N6 O3 1+

RESIDUE   BV1    152
CONECT      N9     3 C38  C32  HN9
CONECT      C38    3 N9   O12  C39
CONECT      O12    1 C38
CONECT      C39    3 C38  C44  C40
CONECT      C44    3 C39  C43  H44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  N10  C42
CONECT      N10    3 C41  O15  O14
CONECT      O15    1 N10
CONECT      O14    1 N10
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C44  C42  O13
CONECT      O13    2 C43  C45
CONECT      C45    4 O13  O16  C49  H45
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C50  C47  H46
CONECT      C50    4 C46  O20 H501 H502
CONECT      O20    2 C50  H20
CONECT      C47    4 C46  O17  C48  H47
CONECT      O17    2 C47  H17
CONECT      C48    4 C47  O18  C49  H48
CONECT      O18    2 C48  H18
CONECT      C49    4 C45  C48  O19  H49
CONECT      O19    2 C49  H19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C37  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C35  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   C22  C34
CONECT      C22    3 C21  N6   C33
CONECT      N6     3 C22  C23  HN6
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N7  H251 H252
CONECT      N7     3 C25  C26  C29
CONECT      C26    4 N7   C27 H261 H262
CONECT      C27    4 C26  N8  H271 H272
CONECT      N8     3 C27  C28  C30
CONECT      C28    4 N8   C29 H281 H282
CONECT      C29    4 N7   C28 H291 H292
CONECT      C30    4 N8   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N9   C31 H321 H322
CONECT      C33    3 C22  O7   C34
CONECT      O7     1 C33
CONECT      C34    3 C21  C33  O8
CONECT      O8     1 C34
CONECT      C35    4 C3   O9   C36  H35
CONECT      O9     2 C35  HO9
CONECT      C36    4 C35  O10  C37  H36
CONECT      O10    2 C36  H10
CONECT      C37    4 C2   C36  O11  H37
CONECT      O11    2 C37  H11
CONECT      HN9    1 N9
CONECT      H44    1 C44
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H20    1 O20
CONECT      H47    1 C47
CONECT      H17    1 O17
CONECT      H48    1 C48
CONECT      H18    1 O18
CONECT      H49    1 C49
CONECT      H19    1 O19
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      HO9    1 O9
CONECT      H36    1 C36
CONECT      H10    1 O10
CONECT      H37    1 C37
CONECT      H11    1 O11
END   
HET    BV1            152
HETSYN     BV1 BV1
HETNAM     BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]
HETNAM   2 BV1 -PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NI
HETNAM   3 BV1 TRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPER
HETNAM   4 BV1 AZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE
FORMUL      BV1    C50 H72 N10 O20

RESIDUE   BV2    163
CONECT      O20    2 C48  H20
CONECT      C48    4 O20  C47  C49  H48
CONECT      C47    4 C48  O19  C46  H47
CONECT      O19    2 C47  H19
CONECT      C46    4 C47  O18  C50  H46
CONECT      O18    2 C46  H18
CONECT      C50    4 C46  C51  O21  H50
CONECT      C51    4 C50  O22 H511 H512
CONECT      O22    2 C51  H22
CONECT      O21    2 C50  C49
CONECT      C49    4 C48  O21  O15  H49
CONECT      O15    2 C49  C44
CONECT      C44    3 O15  C45  C43
CONECT      C45    3 C44  C40  H45
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  N11  C41
CONECT      N11    3 C42  O17  O16
CONECT      O17    1 N11
CONECT      O16    1 N11
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C45  C41  C39
CONECT      C39    3 C40  O14  N10
CONECT      O14    1 C39
CONECT      N10    3 C39  C35  H10
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A H12A
CONECT      C2     4 C1   O2   C38  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C36  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   O7   O8
CONECT      O7     1 C21
CONECT      O8     2 C21  C22
CONECT      C22    4 O8   C23 H221 H222
CONECT      C23    4 C22  N6   C24  H23
CONECT      N6     3 C23 HN61 HN62
CONECT      C24    4 C23  O9  H241 H242
CONECT      O9     2 C24  C25
CONECT      C25    3 O9   O10  N7
CONECT      O10    1 C25
CONECT      N7     3 C25  C26  HN7
CONECT      C26    4 N7   C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N8  H281 H282
CONECT      N8     3 C28  C29  C32
CONECT      C29    4 N8   C30 H291 H292
CONECT      C30    4 C29  N9  H301 H302
CONECT      N9     3 C30  C31  C33
CONECT      C31    4 N9   C32 H311 H312
CONECT      C32    4 N8   C31 H321 H322
CONECT      C33    4 N9   C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 N10  C34 H351 H352
CONECT      C36    4 C3   O11  C37  H36
CONECT      O11    2 C36  H11
CONECT      C37    4 C36  O12  C38  H37
CONECT      O12    2 C37  H12
CONECT      C38    4 C2   C37  O13  H38
CONECT      O13    2 C38  H13
CONECT      H20    1 O20
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H19    1 O19
CONECT      H46    1 C46
CONECT      H18    1 O18
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H22    1 O22
CONECT      H49    1 C49
CONECT      H45    1 C45
CONECT      H43    1 C43
CONECT      H41    1 C41
CONECT      H10    1 N10
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      H11    1 O11
CONECT      H37    1 C37
CONECT      H12    1 O12
CONECT      H38    1 C38
CONECT      H13    1 O13
END   
HET    BV2            163
HETSYN     BV2 BV2
HETNAM     BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZ
HETNAM   2 BV2 OYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONY
HETNAM   3 BV2 LOXY)-2-AMINO-PROPANE
FORMUL      BV2    C51 H79 N11 O22

RESIDUE   BV3    195
CONECT      O24    2 C60  H24
CONECT      C60    4 O24  C59  C61  H60
CONECT      C59    4 C60  O23  C58  H59
CONECT      O23    2 C59  H23
CONECT      C58    4 C59  O22  C62  H58
CONECT      O22    2 C58  H22
CONECT      C62    4 C58  C63  O25  H62
CONECT      C63    4 C62  O26 H631 H632
CONECT      O26    2 C63  H26
CONECT      O25    2 C62  C61
CONECT      C61    4 C60  O25  O19  H61
CONECT      O19    2 C61  C56
CONECT      C56    3 O19  C57  C55
CONECT      C57    3 C56  C52  H57
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C55  N15  C53
CONECT      N15    3 C54  O21  O20
CONECT      O21    1 N15
CONECT      O20    1 N15
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C57  C53  C51
CONECT      C51    3 C52  O18  N14
CONECT      O18    1 C51
CONECT      N14    3 C51  C43  H14
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C50  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C48  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   C22  C47
CONECT      C22    3 C21  N6   C46
CONECT      N6     3 C22  C23  HN6
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 C23  N7  H241 H242
CONECT      N7     3 C24  C25  HN7
CONECT      C25    3 N7   O7   O8
CONECT      O7     1 C25
CONECT      O8     2 C25  C26
CONECT      C26    4 O8   C27 H261 H262
CONECT      C27    4 C26  N8   C28  H27
CONECT      N8     3 C27 HN81 HN82
CONECT      C28    4 C27  O9  H281 H282
CONECT      O9     2 C28  C29
CONECT      C29    3 O9   O10  N9
CONECT      O10    1 C29
CONECT      N9     3 C29  C30  HN9
CONECT      C30    4 N9   C31 H301 H302
CONECT      C31    4 C30  N10 H311 H312
CONECT      N10    3 C31  C32  H10
CONECT      C32    3 N10  C33  C45
CONECT      C33    3 C32  N11  C44
CONECT      N11    3 C33  C34  H11
CONECT      C34    4 N11  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N12 H361 H362
CONECT      N12    3 C36  C37  C40
CONECT      C37    4 N12  C38 H371 H372
CONECT      C38    4 C37  N13 H381 H382
CONECT      N13    3 C38  C39  C41
CONECT      C39    4 N13  C40 H391 H392
CONECT      C40    4 N12  C39 H401 H402
CONECT      C41    4 N13  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N14  C42 H431 H432
CONECT      C44    3 C33  O11  C45
CONECT      O11    1 C44
CONECT      C45    3 C32  C44  O12
CONECT      O12    1 C45
CONECT      C46    3 C22  O13  C47
CONECT      O13    1 C46
CONECT      C47    3 C21  C46  O14
CONECT      O14    1 C47
CONECT      C48    4 C3   O15  C49  H48
CONECT      O15    2 C48  H15
CONECT      C49    4 C48  O16  C50  H49
CONECT      O16    2 C49  H16
CONECT      C50    4 C2   C49  O17  H50
CONECT      O17    2 C50  H17
CONECT      H24    1 O24
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H23    1 O23
CONECT      H58    1 C58
CONECT      H22    1 O22
CONECT      H62    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H26    1 O26
CONECT      H61    1 C61
CONECT      H57    1 C57
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H14    1 N14
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN9    1 N9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H48    1 C48
CONECT      H15    1 O15
CONECT      H49    1 C49
CONECT      H16    1 O16
CONECT      H50    1 C50
CONECT      H17    1 O17
END   
HET    BV3            195
HETSYN     BV3 BV3
HETNAM     BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BEN
HETNAM   2 BV3 ZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOX
HETNAM   3 BV3 O-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMIN
HETNAM   4 BV3 O-PROPANE
FORMUL      BV3    C63 H91 N15 O26

RESIDUE   BV4    249
CONECT      O31    2 C73  H31
CONECT      C73    4 O31  C72  C74  H73
CONECT      C72    4 C73  O30  C71  H72
CONECT      O30    2 C72  H30
CONECT      C71    4 C72  O29  C70  H71
CONECT      O29    2 C71  H29
CONECT      C70    4 C71  C75  O28  H70
CONECT      C75    4 C70  O32 H751 H752
CONECT      O32    2 C75  H32
CONECT      O28    2 C70  C74
CONECT      C74    4 C73  O28  O25  H74
CONECT      O25    2 C74  C66
CONECT      C66    3 O25  C65  C67
CONECT      C65    3 C66  C64  H65
CONECT      C67    3 C66  C68  H67
CONECT      C68    3 C67  N14  C69
CONECT      N14    3 C68  O27  O26
CONECT      O27    1 N14
CONECT      O26    1 N14
CONECT      C69    3 C68  C64  H69
CONECT      C64    3 C65  C69  C13
CONECT      C13    3 C64  O24  N13
CONECT      O24    1 C13
CONECT      N13    3 C13  C60  H13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C79  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C77  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  N3  H141 H142
CONECT      N3     3 C14  C15  C18
CONECT      C15    4 N3   C16 H151 H152
CONECT      C16    4 C15  N4  H161 H162
CONECT      N4     3 C16  C17  C19
CONECT      C17    4 N4   C18 H171 H172
CONECT      C18    4 N3   C17 H181 H182
CONECT      C19    4 N4   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N5  H211 H212
CONECT      N5     3 C21  C22  HN5
CONECT      C22    3 N5   C23  C76
CONECT      C23    3 C22  N6   C63
CONECT      N6     3 C23  C24  HN6
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O7  H261 H262
CONECT      O7     2 C26  C27
CONECT      C27    4 O7   C28 H271 H272
CONECT      C28    4 C27  O8  H281 H282
CONECT      O8     2 C28  C29
CONECT      C29    4 O8   C30 H291 H292
CONECT      C30    4 C29  O9  H301 H302
CONECT      O9     2 C30  C31
CONECT      C31    4 O9   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N7  H331 H332
CONECT      N7     3 C33  C34  HN7
CONECT      C34    3 N7   O10  O11
CONECT      O10    1 C34
CONECT      O11    2 C34  C35
CONECT      C35    4 O11  C36 H351 H352
CONECT      C36    4 C35  N8   C37  H36
CONECT      N8     3 C36 HN81 HN82
CONECT      C37    4 C36  O12 H371 H372
CONECT      O12    2 C37  C38
CONECT      C38    3 O12  O13  N9
CONECT      O13    1 C38
CONECT      N9     3 C38  C39  HN9
CONECT      C39    4 N9   C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  O14 H411 H412
CONECT      O14    2 C41  C42
CONECT      C42    4 O14  C43 H421 H422
CONECT      C43    4 C42  O15 H431 H432
CONECT      O15    2 C43  C44
CONECT      C44    4 O15  C45 H441 H442
CONECT      C45    4 C44  O16 H451 H452
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  N10 H481 H482
CONECT      N10    3 C48  C49  H10
CONECT      C49    3 N10  C50  C62
CONECT      C50    3 C49  N11  C61
CONECT      N11    3 C50  C51  H11
CONECT      C51    4 N11  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  N12 H531 H532
CONECT      N12    3 C53  C54  C57
CONECT      C54    4 N12  C55 H541 H542
CONECT      C55    4 C54  N15 H551 H552
CONECT      N15    3 C55  C56  C58
CONECT      C56    4 N15  C57 H561 H562
CONECT      C57    4 N12  C56 H571 H572
CONECT      C58    4 N15  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 N13  C59 H601 H602
CONECT      C61    3 C50  O17  C62
CONECT      O17    1 C61
CONECT      C62    3 C49  C61  O18
CONECT      O18    1 C62
CONECT      C63    3 C23  O19  C76
CONECT      O19    1 C63
CONECT      C76    3 C22  C63  O20
CONECT      O20    1 C76
CONECT      C77    4 C3   O21  C78  H77
CONECT      O21    2 C77  H21
CONECT      C78    4 C77  O22  C79  H78
CONECT      O22    2 C78  H22
CONECT      C79    4 C2   C78  O23  H79
CONECT      O23    2 C79  H23
CONECT      H31    1 O31
CONECT      H73    1 C73
CONECT      H72    1 C72
CONECT      H30    1 O30
CONECT      H71    1 C71
CONECT      H29    1 O29
CONECT      H70    1 C70
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H32    1 O32
CONECT      H74    1 C74
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H13    1 N13
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN7    1 N7
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      HN9    1 N9
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H77    1 C77
CONECT      H21    1 O21
CONECT      H78    1 C78
CONECT      H22    1 O22
CONECT      H79    1 C79
CONECT      H23    1 O23
END   
HET    BV4            249
HETSYN     BV4 BV4
HETNAM     BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY
HETNAM   2 BV4 )-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4
HETNAM   3 BV4 -DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPY
HETNAM   4 BV4 L-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE
FORMUL      BV4    C79 H123 N15 O32

RESIDUE   BV5     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S12
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   F9   F10  F11
CONECT      F9     1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      S12    4 C4   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C20  C24 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H15    1 N15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    BV5             44
HETNAM     BV5 3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL-
HETNAM   2 BV5 PROPANAMIDE
FORMUL      BV5    C15 H19 F3 N2 O4 S1

RESIDUE   BV6     57
CONECT      C1     3 C2   C6   O1B
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H3
CONECT      O5     1 N4
CONECT      C6     3 C1   C5   H4
CONECT      O6     1 N4
CONECT      C1A    4 C2A  O5A  S1A  H5
CONECT      C2A    4 C1A  C3A  O2A  H6
CONECT      C3A    4 C2A  C4A  O3A  H7
CONECT      C4A    4 C3A  C5A  O4A  H8
CONECT      C5A    4 C4A  C6A  O5A  H9
CONECT      C6A    4 C5A  O6A  H10  H11
CONECT      O2A    2 C2A  H12
CONECT      O4A    2 C4A  H13
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H14
CONECT      C1B    4 C2B  O1B  O5B  H15
CONECT      C2B    4 C1B  C3B  O2B  H16
CONECT      C3B    4 C2B  C4B  S1A  H17
CONECT      C4B    4 C3B  C5B  O4B  H18
CONECT      C5B    4 C4B  C6B  O5B  H19
CONECT      C6B    4 C5B  O6B  H20  H21
CONECT      O1B    2 C1   C1B
CONECT      O2B    2 C2B  H22
CONECT      O4B    2 C4B  H23
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H24
CONECT      N4     3 C4   O5   O6
CONECT      S1A    2 C1A  C3B
CONECT      O3A    2 C3A  H25
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1A
CONECT      H6     1 C2A
CONECT      H7     1 C3A
CONECT      H8     1 C4A
CONECT      H9     1 C5A
CONECT      H10    1 C6A
CONECT      H11    1 C6A
CONECT      H12    1 O2A
CONECT      H13    1 O4A
CONECT      H14    1 O6A
CONECT      H15    1 C1B
CONECT      H16    1 C2B
CONECT      H17    1 C3B
CONECT      H18    1 C4B
CONECT      H19    1 C5B
CONECT      H20    1 C6B
CONECT      H21    1 C6B
CONECT      H22    1 O2B
CONECT      H23    1 O4B
CONECT      H24    1 O6B
CONECT      H25    1 O3A
END   
HET    BV6             57
HETNAM     BV6 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2
HETNAM   2 BV6 ~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-ni
HETNAM   3 BV6 trophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3
HETNAM   4 BV6 ,4,5-triol
FORMUL      BV6    C18 H25 N1 O12 S1

RESIDUE   BV7     26
CONECT      C1     4 C2   C6  H11C H12C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   H11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H11    1 O11
END   
HET    BV7             26
HETNAM     BV7 3-(4-piperidyl)propanoic acid
FORMUL      BV7    C8 H15 N1 O2

RESIDUE   BV8    143
CONECT      C1     3 N4   O3   O4
CONECT      C2     4 C4   N6   H1   H2
CONECT      C3     4 O4   C22  H3   H4
CONECT      C4     4 C2   C32  H5   H6
CONECT      C5     3 N5   N6   S1
CONECT      C6     3 C7   C11  H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C6   C10  N1
CONECT      N1     3 C11  C12  H11
CONECT      C12    3 N1   C13  H12
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  C16  N3   H15
CONECT      C16    3 C15  O1   N2
CONECT      O1     1 C16
CONECT      N2     3 C16  C17  H16
CONECT      C17    4 N2   C18  C19  H17
CONECT      C18    4 C17  H18  H19  H20
CONECT      C19    4 C17  H21  H22  H23
CONECT      N3     3 C15  C20  H24
CONECT      C20    3 N3   O2   C21
CONECT      O2     1 C20
CONECT      C21    4 C20  N4   C28  H25
CONECT      N4     3 C1   C21  H26
CONECT      O3     1 C1
CONECT      O4     2 C1   C3
CONECT      C22    3 C3   C23  C27
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C23  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C22  C26  H31
CONECT      C28    4 C21  C29  H32  H33
CONECT      C29    4 C28  C30  H34  H35
CONECT      C30    4 C29  C31  H36  H37
CONECT      C31    4 C30  N5   H38  H39
CONECT      N5     2 C5   C31
CONECT      N6     3 C2   C5   H40
CONECT      C32    3 C4   O5   O6
CONECT      O5     1 C32
CONECT      O6     2 C32  H41
CONECT      S1     2 C5   C33
CONECT      C33    4 S1   O7   C34  H42
CONECT      O7     2 C33  C36
CONECT      C34    4 C33  O8   C35  H43
CONECT      O8     2 C34  H44
CONECT      C35    4 C34  O9   C36  H45
CONECT      O9     2 C35  H46
CONECT      C36    4 O7   C35  C37  H47
CONECT      C37    4 C36  O10  H48  H49
CONECT      O10    2 C37  P1
CONECT      P1     4 O10  O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1   H50
CONECT      O13    2 P1   P2
CONECT      P2     4 O13  O14  O15  O16
CONECT      O14    1 P2
CONECT      O15    2 P2   H51
CONECT      O16    2 P2   C38
CONECT      C38    4 O16  C39  H52  H53
CONECT      C39    4 C38  O17  C40  H54
CONECT      O17    2 C39  C42
CONECT      C40    4 C39  O18  C41  H55
CONECT      O18    2 C40  H56
CONECT      C41    4 C40  O19  C42  H57
CONECT      O19    2 C41  H58
CONECT      C42    4 O17  C41  N7   H59
CONECT      N7     3 C42  C43  C45
CONECT      C43    3 N7   N8   H60
CONECT      N8     2 C43  C44
CONECT      C44    3 N8   C45  C47
CONECT      C45    3 N7   C44  N9
CONECT      N9     2 C45  C46
CONECT      C46    3 N9   N10  H61
CONECT      N10    2 C46  C47
CONECT      C47    3 C44  N10  N11
CONECT      N11    3 C47  H62  H63
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 N1
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 N3
CONECT      H25    1 C21
CONECT      H26    1 N4
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C31
CONECT      H39    1 C31
CONECT      H41    1 O6
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 O8
CONECT      H45    1 C35
CONECT      H46    1 O9
CONECT      H47    1 C36
CONECT      H48    1 C37
CONECT      H49    1 C37
xxCONECT      H50    1 O12
xxCONECT      H51    1 O15
CONECT      H52    1 C38
CONECT      H53    1 C38
CONECT      H54    1 C39
CONECT      H55    1 C40
CONECT      H56    1 O18
CONECT      H57    1 C41
CONECT      H58    1 O19
CONECT      H59    1 C42
CONECT      H60    1 C43
CONECT      H61    1 C46
CONECT      H62    1 N11
CONECT      H63    1 N11
CONECT      H40    1 N6
END   
HET    BV8            143
HETNAM     BV8 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R}
HETNAM   2 BV8 ,3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxida
HETNAM   3 BV8 nyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidany
HETNAM   4 BV8 l-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]su
HETNAM   5 BV8 lfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1
HETNAM   6 BV8 -oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6
HETNAM   7 BV8 -oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carb
HETNAM   8 BV8 onimidoyl]amino]propanoic acid
FORMUL      BV8    C47 H63 N11 O19 P2 S1

RESIDUE   BV9     35
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAG    3 CAB  NAH  OAI
CONECT      CAJ    3 CAE  CAK  CAO
CONECT      CAK    3 CAJ  NAL  H5
CONECT      CAM    3 CAN  NAL  H6
CONECT      CAN    3 CAM  CAO  CAP
CONECT      CAO    3 CAJ  CAN  H7
CONECT      CAP    3 CAN  CAQ  CAT
CONECT      CAQ    3 CAP  NAR  H8
CONECT      CAT    3 CAP  NAS  H9
CONECT      CAU    4 NAS  H10  H11  H12
CONECT      NAH    3 CAG  H13  H14
CONECT      NAL    2 CAK  CAM
CONECT      NAR    2 CAQ  NAS
CONECT      NAS    3 CAT  CAU  NAR
CONECT      OAI    1 CAG
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAK
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAQ
CONECT      H9     1 CAT
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 NAH
CONECT      H14    1 NAH
END   
HET    BV9             35
HETNAM     BV9 4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
FORMUL      BV9    C16 H14 N4 O1

RESIDUE   BVA     23
CONECT      C14    3 O10  N13  C15
CONECT      C17    3 C18  C15  H17
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C15  H21
CONECT      C20    3 C19  C21  H20
CONECT      C18    3 C17  C19  H18
CONECT      O8     2 N13  V16
CONECT      O9     2 V16  HO9
CONECT      O10    2 C14  V16
CONECT      O11    2 V16 HO11
CONECT      O12    2 V16 HO12
CONECT      N13    3 C14  O8  HN13
CONECT      C15    3 C14  C17  C21
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HN13    1 N13
END   
HET    BVA             23
HETNAM     BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE
FORMUL      BVA    C7 H9 N1 O5 V1

RESIDUE   BVB     28
CONECT      OAA    2 CAM HOAA
CONECT      OAB    2 CAN HOAB
CONECT      BR     1 CAO
CONECT      CAD    3 CAE  CAP  HAD
CONECT      CAE    3 CAD  CAQ  HAE
CONECT      CAF    3 CAH  CAO  HAF
CONECT      CAG    3 CAI  CAO  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAJ    3 CAM  CAN  HAJ
CONECT      CAK    3 CAM  CAQ  HAK
CONECT      CAL    3 CAN  CAQ  HAL
CONECT      CAM    3 OAA  CAJ  CAK
CONECT      CAN    3 OAB  CAJ  CAL
CONECT      CAO    3 BR   CAF  CAG
CONECT      CAP    3 CAD  CAH  CAI
CONECT      CAQ    3 CAE  CAK  CAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    BVB             28
HETNAM     BVB 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
FORMUL      BVB    C14 H11 Br1 O2

RESIDUE   BVC     14
CONECT      C1     3 S2   C5   H1
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   N7   H61  H62
CONECT      N7     3 C6  HN71 HN72
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    BVC             14
HETSYN     BVC 3-THIENYLMETHYLAMINE
HETNAM     BVC 1-THIEN-3-YLMETHANAMINE
FORMUL      BVC    C5 H7 N1 S1

RESIDUE   BVD     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    3 C5   C5B  H5A
CONECT      C5B    3 C5A  BR   H5B
CONECT      BR     1 C5B
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    BVD             32
HETNAM     BVD 5-BROMOVINYLDEOXYURIDINE
FORMUL      BVD    C11 H13 Br1 N2 O5

RESIDUE   BVE     63
CONECT      C12    3 C7   C11  H1
CONECT      C13    3 C18  C14  C23
CONECT      C18    3 C13  C17  H2
CONECT      C22    3 C21  C23  H3
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C17  C15  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C21    3 C22  C1   C20
CONECT      C28    3 C29  C27  H8
CONECT      C29    3 C28  C24  H9
CONECT      C24    3 C29  S1   C25
CONECT      S1     4 C24  O2   O1   N2
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N2     3 S1   H10  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C28  C26  C30
CONECT      C30    4 C27  C31  H14  H15
CONECT      C31    4 C30  N1   H16  H17
CONECT      N1     3 C31  C23  C19
CONECT      C23    3 C13  C22  N1
CONECT      C1     3 C21  C6   C2
CONECT      C6     3 C1   C5   H18
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C5   C3   H20
CONECT      C3     3 C4   C2   H21
CONECT      C2     3 C1   C3   H22
CONECT      C20    3 C21  C19  H23
CONECT      C19    3 N1   C20  C7
CONECT      C7     3 C12  C19  C8
CONECT      C11    3 C12  C10  H24
CONECT      C10    3 C11  C9   H25
CONECT      C9     3 C10  C8   H26
CONECT      C8     3 C7   C9   H27
CONECT      H1     1 C12
CONECT      H2     1 C18
CONECT      H3     1 C22
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C28
CONECT      H9     1 C29
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C6
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C20
CONECT      H24    1 C11
CONECT      H25    1 C10
CONECT      H26    1 C9
CONECT      H27    1 C8
END   
HET    BVE             63
HETNAM     BVE 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesu
HETNAM   2 BVE lfonamide
FORMUL      BVE    C31 H27 N2 O2 S1 1+

RESIDUE   BVF     16
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     4 C3   H81  H82  H83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BVF             16
HETSYN     BVF 2-AMINO-4-PICOLINE
HETNAM     BVF 4-METHYLPYRIDIN-2-AMINE
FORMUL      BVF    C6 H8 N2

RESIDUE   BVG     13
CONECT      O7     2 C6   HO7
CONECT      C6     4 O7   C4   H61  H62
CONECT      C4     3 C6   N5   N3
CONECT      N5     2 C4   C1
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 N5   C2   H1
CONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    BVG             13
HETNAM     BVG 1H-IMIDAZOL-2-YLMETHANOL
FORMUL      BVG    C4 H6 N2 O1

RESIDUE   BVH     24
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   C7   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C1   C5   O2   H9
CONECT      C7     3 C4   C8   H10
CONECT      C8     3 C7   H11  H12
CONECT      O1     2 C1   H13
CONECT      O2     2 C6   H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 O1
CONECT      H14    1 O2
END   
HET    BVH             24
HETNAM     BVH (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol
FORMUL      BVH    C8 H14 O2

RESIDUE   BVI     49
CONECT      C2     3 N1   N3   N14
CONECT      C4     3 C5   C10  N3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H1
CONECT      C7     3 C5   C8   H2
CONECT      N1     2 C2   C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C10  C12  C13  H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C11  C12  H8   H9
CONECT      C15    3 C16  C19  N14
CONECT      C16    3 C15  C26  N17
CONECT      C19    3 C15  N18  H10
CONECT      C20    4 C21  C25  N17  H11
CONECT      N3     2 C2   C4
CONECT      C21    4 C20  C22  H12  H13
CONECT      C25    4 C20  C24  H14  H15
CONECT      C22    4 C21  O23  H16  H17
CONECT      C24    4 C25  O23  H18  H19
CONECT      C26    4 C16  H20  H21  H22
CONECT      N18    2 C19  N17
CONECT      N17    3 C16  C20  N18
CONECT      N14    3 C2   C15  H23
CONECT      O23    2 C22  C24
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 N14
END   
HET    BVI             49
HETNAM     BVI 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl
HETNAM   2 BVI ]quinazolin-2-amine
FORMUL      BVI    C20 H23 N5 O1

RESIDUE   BVJ     64
CONECT      C13    3 C6   C14  H45
CONECT      C18    4 C23  N19  H48  H47
CONECT      C15    3 C14  O16  N19
CONECT      C20    4 C21  N19  C28  H49
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  C27
CONECT      C23    4 C18  C22  H50  H51
CONECT      C24    3 C21  C25  H52
CONECT      C34    3 C33  C35  H59
CONECT      C27    3 C22  C26  H55
CONECT      C33    3 C34  C32  H58
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H42
CONECT      C3     3 C2   C4   H43
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   F17
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H44
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H46
CONECT      O16    1 C15
CONECT      F17    1 C5
CONECT      N19    3 C18  C15  C20
CONECT      C25    3 C24  C26  H53
CONECT      C26    3 C27  C25  H54
CONECT      C28    3 C20  O29  N36
CONECT      O29    1 C28
CONECT      C30    3 C31  C35  H56
CONECT      C31    3 C30  C32  H57
CONECT      C32    3 C33  C31  N37
CONECT      C35    3 C34  C30  N36
CONECT      N36    3 C28  C35  H60
CONECT      N37    3 C32  C38  H61
CONECT      C38    3 N37  O39  O40
CONECT      O39    2 C38  C41
CONECT      O40    1 C38
CONECT      C41    4 O39  H62  H64  H63
CONECT      H45    1 C13
CONECT      H48    1 C18
CONECT      H47    1 C18
CONECT      H49    1 C20
CONECT      H50    1 C23
CONECT      H51    1 C23
CONECT      H52    1 C24
CONECT      H59    1 C34
CONECT      H55    1 C27
CONECT      H58    1 C33
CONECT      H42    1 C2
CONECT      H43    1 C3
CONECT      H44    1 C9
CONECT      H46    1 C14
CONECT      H53    1 C25
CONECT      H54    1 C26
CONECT      H56    1 C30
CONECT      H57    1 C31
CONECT      H60    1 N36
CONECT      H61    1 N37
CONECT      H62    1 C41
CONECT      H64    1 C41
CONECT      H63    1 C41
END   
HET    BVJ             64
HETNAM     BVJ methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-flu
HETNAM   2 BVJ oranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,
HETNAM   3 BVJ 4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]c
HETNAM   4 BVJ arbamate
FORMUL      BVJ    C28 H23 Cl1 F1 N7 O4

RESIDUE   BVK     23
CONECT      N1     3 C7   H1   H2
CONECT      C2     3 C3   C1   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      CA     4 C    C1   H8   H9
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C1     3 C2   C6   CA
CONECT      C7     4 N1   C4   H11  H12
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 CA
CONECT      H9     1 CA
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    BVK             23
HETNAM     BVK 2-[4-(aminomethyl)phenyl]ethanoic acid
FORMUL      BVK    C9 H11 N1 O2

RESIDUE   BVL     47
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   O25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O24    1 C9
CONECT      C9     3 O24  C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      C3     3 C2   C4   H3
CONECT      O25    2 C4  HO25
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  O23  C12
CONECT      O23    2 C11 HO23
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O21  C14
CONECT      O21    2 C13  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C20  C19
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C19    4 C18  H19 H19A H19B
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT     HO25    1 O25
CONECT     HO23    1 O23
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    BVL             47
HETSYN     BVL (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl
HETSYN   2 BVL ]-3-(4-hydroxyphenyl)prop-2-en-1-one
HETNAM     BVL (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)ph
HETNAM   2 BVL enyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
FORMUL      BVL    C21 H22 O4

RESIDUE   BVM     85
CONECT      C13    3 C6   C14  H56
CONECT      C18    4 C19  C27  N17  H58
CONECT      C15    3 C14  O16  N17
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  C26
CONECT      C21    4 C20  C22  H60  H59
CONECT      C22    4 C21  N17  H62  H61
CONECT      C23    3 C19  C24  H63
CONECT      C24    3 C23  C25  H64
CONECT      C34    3 C33  C35  H69
CONECT      C27    3 C18  O28  N29
CONECT      C33    3 C34  C32  C36
CONECT      CL1    1 C4
CONECT      C2     3 C3   C7   H52
CONECT      C3     3 C2   C4   H53
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   C6   H54
CONECT      C6     3 C13  C5   C7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   N10  H55
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C14    3 C13  C15  H57
CONECT      O16    1 C15
CONECT      N17    3 C18  C15  C22
CONECT      C25    3 C24  C26  H65
CONECT      C26    3 C20  C25  C39
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H66
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H67
CONECT      C32    3 C33  C31  H68
CONECT      C35    3 C34  C30  H70
CONECT      C36    3 C33  O37  O38
CONECT      O37    2 C36  H71
CONECT      O38    1 C36
CONECT      C39    3 C26  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  C46
CONECT      C42    4 N41  C43  H72  H73
CONECT      C43    4 C42  C44  C47  H74
CONECT      C44    4 C43  C45  H76  H75
CONECT      C45    4 C44  C46  H78  H77
CONECT      C46    4 N41  C45  H80  H79
CONECT      C47    3 C43  O48  O49
CONECT      O48    2 C47  C50
CONECT      O49    1 C47
CONECT      C50    4 O48  C51  H81  H82
CONECT      C51    4 C50  H84  H85  H83
CONECT      H56    1 C13
CONECT      H58    1 C18
CONECT      H60    1 C21
CONECT      H59    1 C21
CONECT      H62    1 C22
CONECT      H61    1 C22
CONECT      H63    1 C23
CONECT      H64    1 C24
CONECT      H69    1 C34
CONECT      H52    1 C2
CONECT      H53    1 C3
CONECT      H54    1 C5
CONECT      H55    1 C9
CONECT      H57    1 C14
CONECT      H65    1 C25
CONECT      H66    1 N29
CONECT      H67    1 C31
CONECT      H68    1 C32
CONECT      H70    1 C35
CONECT      H71    1 O37
CONECT      H72    1 C42
CONECT      H73    1 C42
CONECT      H74    1 C43
CONECT      H76    1 C44
CONECT      H75    1 C44
CONECT      H78    1 C45
CONECT      H77    1 C45
CONECT      H80    1 C46
CONECT      H79    1 C46
CONECT      H81    1 C50
CONECT      H82    1 C50
CONECT      H84    1 C51
CONECT      H85    1 C51
CONECT      H83    1 C51
END   
HET    BVM             85
HETNAM     BVM 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazo
HETNAM   2 BVM l-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonyl
HETNAM   3 BVM piperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1
HETNAM   4 BVM -yl]carbonylamino]benzoic acid
FORMUL      BVM    C36 H34 Cl1 N7 O7

RESIDUE   BVN     57
CONECT      CAH    4 CAG  H1   H2   H3
CONECT      CAG    4 CAH  NAW  H4   H5
CONECT      NAW    3 CAG  CAV  CAX
CONECT      CAV    4 NAW  CAU  H7   H8
CONECT      CAU    4 CAV  H9   H10  H11
CONECT      CAX    4 NAW  CAY  H12  H13
CONECT      CAY    4 CAX  OAZ  H14  H15
CONECT      OAZ    2 CAY  CBA
CONECT      CBA    3 OAZ  OAI  CBB
CONECT      OAI    1 CBA
CONECT      CBB    3 CBA  CAJ  CBC
CONECT      CAJ    3 CBB  CAK  H16
CONECT      CAK    3 CAJ  CAL  H17
CONECT      CBC    3 CBB  CBD  H18
CONECT      CBD    3 CBC  CAL  H19
CONECT      CAL    3 CAK  CBD  NAM
CONECT      NAM    3 CAL  CAN  H20
CONECT      CAN    4 NAM  CAO  H21  H22
CONECT      CAO    4 CAN  CAP  H23  H24
CONECT      CAP    3 CAO  OAA  CAQ
CONECT      OAA    1 CAP
CONECT      CAQ    3 CAP  CAR  CAB
CONECT      CAR    3 CAQ  CAS  H25
CONECT      CAS    3 CAR  CAD  H26
CONECT      CAD    3 CAS  NAE  CAC
CONECT      NAE    3 CAD  OAT  OAF
CONECT      OAT    1 NAE
CONECT      OAF    1 NAE
CONECT      CAC    3 CAD  CAB  H27
CONECT      CAB    3 CAQ  CAC  H28
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAH
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAX
CONECT      H13    1 CAX
CONECT      H14    1 CAY
CONECT      H15    1 CAY
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CBC
CONECT      H19    1 CBD
CONECT      H20    1 NAM
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAR
CONECT      H26    1 CAS
CONECT      H27    1 CAC
CONECT      H28    1 CAB
END   
HET    BVN             57
HETNAM     BVN 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl
HETNAM   2 BVN )amino)benzoate
FORMUL      BVN    C22 H27 N3 O5

RESIDUE   BVO     44
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16  C19
CONECT      C17    3 C12  C16 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C19  C23 H241
CONECT      C28    3 C2   C29 H281
CONECT      C1     3 C2   C7   C31
CONECT      C2     3 C28  C1   C3
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   N11
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C1   C6   O8
CONECT      O8     1 C7
CONECT      N9     3 C6   N10  C12
CONECT      N10    2 N9   N11
CONECT      N11    2 C5   N10
CONECT      C12    3 C13  C17  N9
CONECT      C14    3 C13  C15  F27
CONECT      C16    3 C15  C17  F18
CONECT      F18    1 C16
CONECT      C19    3 C15  C20  C24
CONECT      C23    3 C22  C24 H231
CONECT      C25    4 C21  O26 H251 H252
CONECT      O26    2 C25 H261
CONECT      F27    1 C14
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C1   C30 H311
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 O26
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
END   
HET    BVO             44
HETNAM     BVO 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl
HETNAM   2 BVO ]benzo[f]benzotriazole-4,9-dione
FORMUL      BVO    C23 H13 F2 N3 O3

RESIDUE   BVP     37
CONECT      O3'    2 C3'  H3'
CONECT      C3'    4 O3'  C2'  C4'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5A  C4
CONECT      C5A    3 C5   C5B  H5A
CONECT      C5B    3 C5A  BR   H5B
CONECT      BR     1 C5B
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H3'    1 O3'
CONECT      H1     1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H6     1 C6
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      HN3    1 N3
END   
HET    BVP             37
HETSYN     BVP BVDU-MP
HETNAM     BVP (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BVP    C11 H14 Br1 N2 O8 P1

RESIDUE   BVQ    171
CONECT      P      4 O2   O3   O4   O5
CONECT      CO     4 N21  N22  N23  N24
CONECT      C1     4 C2   C19  C20  N21
CONECT      C2     4 C1   C3   C25  C26
CONECT      O2     2 P    C3R
CONECT      C3     4 C2   C4   C30  H3
CONECT      O3     2 P    C2P
CONECT      C4     3 C3   C5   N21
CONECT      O4     1 P
CONECT      C5     3 C4   C6   C35
CONECT      O5     2 P    H5
CONECT      C6     3 C5   C7   N22
CONECT      C7     4 C6   C8   C36  C37
CONECT      C8     4 C7   C9   C41  H8
CONECT      C9     3 C8   C10  N22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C11  C13  C46  C47
CONECT      C13    4 C12  C14  C48  H13
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  C16  C53
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C16  C18  C54  C55
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C1   C18  N24  H19
CONECT      N1B    3 C1R  C2B  C8B
CONECT      C1P    4 C2P  N59  H1P H1PA
CONECT      C1R    4 N1B  C2R  O6R  H1R
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 HN29 HN2A
CONECT      C2B    3 N1B  N3B  H2B
CONECT      C2P    4 O3   C1P  H2P H2PA
CONECT      C2R    4 C1R  C3R  O7R  H2R
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 HN33 HN3A
CONECT      O34    1 C32
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N3B    2 C2B  C9B
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      N40    3 C38 HN40 HN4A
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 HN45 HN4B
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      N4B    2 C5B  C9B
CONECT      C4R    4 C3R  C5R  O6R  H4R
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 HN52 HN5A
CONECT      C53    4 C15  H53 H53A H53B
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C55    4 C17  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C1P  C57 HN59
CONECT      C5B    3 N4B  N6B  H5B
CONECT      C5R    4 C4R  O8R  H5R H5RA
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 HN62 HN6A
CONECT      O63    1 C61
CONECT      N6B    2 C5B  C7B
CONECT      O6R    2 C1R  C4R
CONECT      N7A    3 C7B HN7A HN7B
CONECT      C7B    3 N6B  N7A  C8B
CONECT      O7R    2 C2R HO7R
CONECT      C8B    3 N1B  C7B  C9B
CONECT      O8R    2 C5R HO8R
CONECT      C9B    3 N3B  N4B  C8B
CONECT      H3     1 C3
xxCONECT      H5     1 O5
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H1R    1 C1R
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H2B    1 C2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H2R    1 C2R
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H3R    1 C3R
CONECT     HN40    1 N40
CONECT     HN4A    1 N40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN45    1 N45
CONECT     HN4B    1 N45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4R    1 C4R
CONECT     HN52    1 N52
CONECT     HN5A    1 N52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN59    1 N59
CONECT      H5B    1 C5B
CONECT      H5R    1 C5R
CONECT     H5RA    1 C5R
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
CONECT     HN7A    1 N7A
CONECT     HN7B    1 N7A
CONECT     HO7R    1 O7R
CONECT     HO8R    1 O8R
CONECT      H10    1 C10
END   
HET    BVQ            171
HETNAM     BVQ NORPSEUDO-B12
FORMUL      BVQ    C57 H82 Co1 N16 O14 P1 5+

RESIDUE   BVR     76
CONECT      B01    3 C22  O08  O09
CONECT      C01    4 C25  N01  H1   H2
CONECT      C02    4 C03  N01  H3   H4
CONECT      C03    4 C02  C04  O05  H5
CONECT      C04    4 C03  C12  N02  H6
CONECT      C05    3 N02  O01  O02
CONECT      C06    4 C07  C09  O02  H7
CONECT      C07    4 C06  O03  H8   H9
CONECT      C08    4 C09  O03  O04  H10
CONECT      C09    4 C06  C08  C10  H11
CONECT      C10    4 C09  C11  H12  H13
CONECT      C11    4 C10  O04  H14  H15
CONECT      C12    4 C04  C13  H16  H17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  C17  H20
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C13  C17  H22
CONECT      C19    3 C20  C24  S01
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 B01  C21  C23
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C19  C23  H26
CONECT      C25    4 C01  C26  C27  H27
CONECT      C26    4 C25  H28  H29  H30
CONECT      C27    4 C25  H31  H32  H33
CONECT      N01    3 C01  C02  S01
CONECT      N02    3 C04  C05  H34
CONECT      O01    1 C05
CONECT      O02    2 C05  C06
CONECT      O03    2 C07  C08
CONECT      O04    2 C08  C11
CONECT      O05    2 C03  H35
CONECT      O06    1 S01
CONECT      O07    1 S01
CONECT      O08    2 B01  H36
CONECT      O09    1 B01
CONECT      S01    4 C19  N01  O06  O07
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 N02
CONECT      H35    1 O05
CONECT      H36    1 O08
END   
HET    BVR             76
HETNAM     BVR [4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,
HETNAM   2 BVR 3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbo
HETNAM   3 BVR nylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)su
HETNAM   4 BVR lfamoyl]phenyl]-oxidanyl-oxidanylidene-boron
FORMUL      BVR    C27 H36 B1 N2 O9 S1

RESIDUE   BVS     25
CONECT      C10    3 C08  C11  H1
CONECT      C13    3 C11  O14  O15
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C02  C06  H8
CONECT      C08    3 C10  C05  O09
CONECT      C11    3 C10  C13  O12
CONECT      O09    1 C08
CONECT      O12    2 C11  H9
CONECT      O14    2 C13  H10
CONECT      O15    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H10    1 O14
CONECT      H9     1 O12
END   
HET    BVS             25
HETNAM     BVS (2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
FORMUL      BVS    C11 H10 O4

RESIDUE   BVT    143
CONECT      C1     3 C2   N2   N9
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   N1   N11
CONECT      C4     3 N9   N10  H1
CONECT      N1     2 C3   C47
CONECT      N2     2 C1   C47
CONECT      C5     3 C6   C10  H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C5   C9   N3
CONECT      N3     3 C10  C11  H6
CONECT      C11    3 N3   C12  H7
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  N5   H10
CONECT      C15    3 C14  O1   N4
CONECT      O1     1 C15
CONECT      N4     3 C15  C16  H11
CONECT      C16    4 N4   C17  C18  H12
CONECT      C17    4 C16  H13  H14  H15
CONECT      C18    4 C16  H16  H17  H18
CONECT      N5     3 C14  C19  H19
CONECT      C19    3 N5   O2   C20
CONECT      O2     1 C19
CONECT      C20    4 C19  N6   C29  H20
CONECT      N6     3 C20  C21  H21
CONECT      C21    3 N6   O3   O4
CONECT      O3     1 C21
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   C23  H22  H23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C20  C30  H29  H30
CONECT      C30    4 C29  C31  H31  H32
CONECT      C31    4 C30  C32  H33  H34
CONECT      C32    4 C31  N7   H35  H37
CONECT      N7     3 C32  C33  H36
CONECT      C33    4 N7   N8   O7   S1
CONECT      N8     3 C33  C34  H38
CONECT      C34    4 N8   C35  H40  H41
CONECT      C35    4 C34  C36  H42  H43
CONECT      C36    3 C35  O5   O6
CONECT      O5     1 C36
CONECT      O6     2 C36  H44
CONECT      O7     2 C33  C38
CONECT      S1     2 C33  C37
CONECT      C37    4 S1   O8   C38  H45
CONECT      O8     2 C37  C40
CONECT      C38    4 O7   C37  C39  H46
CONECT      C39    4 C38  O9   C40  H47
CONECT      O9     2 C39  H48
CONECT      C40    4 O8   C39  C41  H49
CONECT      C41    4 C40  O10  H50  H51
CONECT      O10    2 C41  P1
CONECT      P1     4 O10  O11  O12  O13
CONECT      O11    2 P1   H52
CONECT      O12    1 P1
CONECT      O13    2 P1   P2
CONECT      P2     4 O13  O14  O15  O16
CONECT      O14    2 P2   H53
CONECT      O15    1 P2
CONECT      O16    2 P2   C42
CONECT      C42    4 O16  C43  H54  H55
CONECT      C43    4 C42  O17  C44  H56
CONECT      O17    2 C43  C46
CONECT      C44    4 C43  O18  C45  H57
CONECT      O18    2 C44  H58
CONECT      C45    4 C44  O19  C46  H59
CONECT      O19    2 C45  H60
CONECT      C46    4 O17  C45  N9   H61
CONECT      N9     3 C1   C4   C46
CONECT      N10    2 C2   C4
CONECT      C47    3 N1   N2   H62
CONECT      N11    3 C3   H63  H64
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 N3
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 N4
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N5
CONECT      H20    1 C20
CONECT      H21    1 N6
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 N7
CONECT      H38    1 N8
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 O6
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 O9
CONECT      H49    1 C40
CONECT      H50    1 C41
CONECT      H51    1 C41
xxCONECT      H52    1 O11
xxCONECT      H53    1 O14
CONECT      H54    1 C42
CONECT      H55    1 C42
CONECT      H56    1 C43
CONECT      H57    1 C44
CONECT      H58    1 O18
CONECT      H59    1 C45
CONECT      H60    1 O19
CONECT      H61    1 C46
CONECT      H62    1 C47
CONECT      H63    1 N11
CONECT      H64    1 N11
CONECT      H37    1 C32
END   
HET    BVT            143
HETNAM     BVT 3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R
HETNAM   2 BVT },3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxid
HETNAM   3 BVT anyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidan
HETNAM   4 BVT yl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{
HETNAM   5 BVT H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)prop
HETNAM   6 BVT an-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonyl
HETNAM   7 BVT amino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydr
HETNAM   8 BVT ofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid
FORMUL      BVT    C47 H63 N11 O19 P2 S1

RESIDUE   BVU     40
CONECT      C10    3 C9   F11  C12
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C9   C14 H151
CONECT      C20    3 C21  N16  C19
CONECT      C21    3 C20  O22  C23
CONECT      C24    3 C23  C25  C29
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C23  C27 H281
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C8
CONECT      C3     3 C2   C4  H031
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6  H051
CONECT      C6     3 C5   F7   C8
CONECT      F7     1 C6
CONECT      C8     3 C2   C6   C9
CONECT      C9     3 C10  C15  C8
CONECT      F11    1 C10
CONECT      C12    3 C10  C13 H121
CONECT      C14    3 C13  C15 H141
CONECT      N16    3 C20  C4   N17
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  C19
CONECT      C19    3 C20  N18  C29
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C24  C19  O30
CONECT      O30    1 C29
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H031    1 C3
CONECT     H051    1 C5
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H251    1 C25
CONECT     H271    1 C27
END   
HET    BVU             40
HETNAM     BVU 3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]
HETNAM   2 BVU benzotriazole-4,9-dione
FORMUL      BVU    C22 H10 F3 N3 O2

RESIDUE   BVV     50
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C4   C7   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   N1   N2
CONECT      N1     3 C6   H6   H5
CONECT      N2     3 C6   H8   H7
CONECT      N3     2 C9   C12
CONECT      O1     2 C8   C9
CONECT      C7     3 C2   C3   C8
CONECT      C8     4 O1   C7   H10  H9
CONECT      C9     3 N3   O1   C10
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C10  C13  H12
CONECT      C12    3 N3   C13  N5
CONECT      C13    3 C11  C12  N4
CONECT      C14    3 C15  N5   N4
CONECT      C15    3 C14  C16  C17
CONECT      N5     3 C12  C14  H13
CONECT      C16    3 C15  C18  H14
CONECT      C18    3 C16  C20  H16
CONECT      C20    3 C18  C19  C21
CONECT      C19    3 C20  C17  H17
CONECT      C17    3 C15  C19  H15
CONECT      C21    3 C20  N6   N7
CONECT      N6     3 C21  H18  H19
CONECT      N7     3 C21  H21  H20
CONECT      N4     2 C13  C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 N1
CONECT      H5     1 N1
CONECT      H8     1 N2
CONECT      H10    1 C8
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 N5
CONECT      H14    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H15    1 C17
CONECT      H18    1 N6
CONECT      H21    1 N7
CONECT      H20    1 N7
CONECT      H7     1 N2
CONECT      H19    1 N6
END   
HET    BVV             50
HETNAM     BVV amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo
HETNAM   2 BVV [4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
FORMUL      BVV    C21 H21 N7 O1 2+

RESIDUE   BVX     79
CONECT      CHA    3 C1A  C4D  H1
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A  H4   H5   H6
CONECT      CAA    4 C2A  CBA  H7   H8
CONECT      CBA    4 CAA  CGA  H9   H10
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H11
CONECT      O2A    1 CGA
CONECT      CHB    3 C4A  C1B  H12
CONECT      NB     3 C1B  C4B  H13
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B  H14  H15  H16
CONECT      OB     1 C4B
CONECT      CAB    3 C3B  CBB  H17
CONECT      CBB    3 CAB  H18  H19
CONECT      NC     3 C1C  C4C  H20
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C  H21  H22  H23
CONECT      OC     1 C1C
CONECT      CAC    4 C3C  CBC  H24  H25
CONECT      CBC    4 CAC  H26  H27  H28
CONECT      CHD    3 C4C  C1D  H29
CONECT      ND     3 C1D  C4D  H30
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D  H31  H32  H33
CONECT      CAD    4 C3D  CBD  H34  H35
CONECT      CBD    4 CAD  CGD  H36  H37
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H38
CONECT      O2D    1 CGD
CONECT      H1     1 CHA
CONECT      H4     1 CMA
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CBA
CONECT      H10    1 CBA
CONECT      H11    1 O1A
CONECT      H12    1 CHB
CONECT      H13    1 NB
CONECT      H14    1 CMB
CONECT      H15    1 CMB
CONECT      H16    1 CMB
CONECT      H17    1 CAB
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 NC
CONECT      H21    1 CMC
CONECT      H22    1 CMC
CONECT      H23    1 CMC
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 CBC
CONECT      H27    1 CBC
CONECT      H28    1 CBC
CONECT      H29    1 CHD
CONECT      H30    1 ND
CONECT      H31    1 CMD
CONECT      H32    1 CMD
CONECT      H33    1 CMD
CONECT      H34    1 CAD
CONECT      H35    1 CAD
CONECT      H36    1 CBD
CONECT      H37    1 CBD
CONECT      H38    1 O1D
END   
HET    BVX             79
HETSYN     BVX Biliverdine IX alpha, bound form
HETNAM     BVX 3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-py
HETNAM   2 BVX rrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-meth
HETNAM   3 BVX yl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl
HETNAM   4 BVX -5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H
HETNAM   5 BVX }-pyrrol-3-yl]propanoic acid
FORMUL      BVX    C33 H36 N4 O6

RESIDUE   BVY     51
CONECT      C02    3 N03  N27  O01
CONECT      C04    4 C05  C26  N03  H1
CONECT      C05    4 C04  S06  H2   H3
CONECT      C07    4 C08  C26  S06  H4
CONECT      C08    4 C07  C09  H5   H6
CONECT      C09    4 C08  C10  H7   H8
CONECT      C10    4 C09  C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    3 C12  C14  N25
CONECT      C14    3 C13  N15  H15
CONECT      C16    4 C17  N15  H16  H17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  F22
CONECT      C23    3 C17  C21  H21
CONECT      C26    4 C04  C07  N27  H22
CONECT      F22    1 C21
CONECT      N03    3 C02  C04  H23
CONECT      N15    3 C14  C16  N24
CONECT      N24    2 N15  N25
CONECT      N25    2 C13  N24
CONECT      N27    3 C02  C26  H24
CONECT      O01    1 C02
CONECT      S06    2 C05  C07
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C23
CONECT      H22    1 C26
CONECT      H23    1 N03
CONECT      H24    1 N27
END   
HET    BVY             51
HETNAM     BVY (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-
HETNAM   2 BVY triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol
HETNAM   3 BVY -2(3H)-one
FORMUL      BVY    C19 H24 F1 N5 O1 S1

RESIDUE   BVZ     56
CONECT      C11    3 C12  N10  H36
CONECT      C12    3 C11  C13  H37
CONECT      C13    3 C12  C04  C08
CONECT      C15    4 N14  C16  H38  H39
CONECT      O01    1 S02
CONECT      S02    4 O01  O03  C04  N14
CONECT      O03    1 S02
CONECT      C04    3 C13  S02  C05
CONECT      C05    3 C04  C06  H32
CONECT      C06    3 C05  C07  H33
CONECT      C07    3 C06  C08  H34
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C08  N10  H35
CONECT      N10    2 C11  C09
CONECT      N14    3 C15  S02  C31
CONECT      C16    4 C15  C17  H40  H41
CONECT      C17    4 C16  N18  H43  H42
CONECT      N18    3 C17  C19  C30
CONECT      C19    4 N18  C20  H45  H44
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H46
CONECT      C22    3 C21  C23  H47
CONECT      C23    3 C22  C24  H48
CONECT      C24    3 C23  C25  H49
CONECT      C25    3 C20  C24  B26
CONECT      B26    4 C25  O27  O28  OXT
CONECT      O27    2 B26  H50
CONECT      O28    2 B26  H1
CONECT      C30    4 N18  C31  H53  H54
CONECT      C31    4 N14  C30  H2   H3
CONECT      H36    1 C11
CONECT      H37    1 C12
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H32    1 C05
CONECT      H33    1 C06
CONECT      H34    1 C07
CONECT      H35    1 C09
CONECT      H40    1 C16
CONECT      H41    1 C16
CONECT      H43    1 C17
CONECT      H42    1 C17
CONECT      H45    1 C19
CONECT      H44    1 C19
CONECT      H46    1 C21
CONECT      H47    1 C22
CONECT      H48    1 C23
CONECT      H49    1 C24
CONECT      H50    1 O27
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      OXT    2 B26  H4
CONECT      H1     1 O28
CONECT      H4     1 OXT
END   
HET    BVZ             56
HETNAM     BVZ [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methy
HETNAM   2 BVZ l]phenyl]-tris(oxidanyl)boranuide
FORMUL      BVZ    C21 H25 B1 N3 O5 S1 1-

RESIDUE   BW0     65
CONECT      N1     3 C4   C5   C8
CONECT      C4     3 N1   N    O2
CONECT      C5     4 N1   H5   H6   H7
CONECT      C6     3 C7   N    H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 N1   C7   N2
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C14  C12  C16
CONECT      C15    3 C10  C14  H15
CONECT      C17    4 O4   H16  H17  H18
CONECT      O11    1 P
CONECT      P      4 O11  O7   C19  O6
CONECT      O7     2 P    H21
CONECT      C19    4 P    P1   H23  H22
CONECT      P1     4 C19  O10  O9   O8
CONECT      O10    1 P1
CONECT      O9     2 P1   H25
CONECT      O8     2 P1   H24
CONECT      O6     2 P    C18
CONECT      C18    4 O6   C2   H20  H19
CONECT      C2     4 C18  C1   O1   H2
CONECT      C1     4 C2   O12  C    H1
CONECT      O12    2 C1   H26
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C    N    H3
CONECT      C      4 C1   C3   O    H
CONECT      O      2 C    H4
CONECT      N      3 C4   C6   C3
CONECT      O2     1 C4
CONECT      N2     2 C8   O3
CONECT      O3     2 N2   C9
CONECT      C9     4 C10  O3   H11  H10
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C10  C12  H12
CONECT      C16    3 C13  O5   O4
CONECT      O5     1 C16
CONECT      O4     2 C17  C16
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
xxCONECT      H21    1 O7
CONECT      H23    1 C19
CONECT      H22    1 C19
xxCONECT      H25    1 O9
xxCONECT      H24    1 O8
CONECT      H20    1 C18
CONECT      H19    1 C18
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H26    1 O12
CONECT      H3     1 C3
CONECT      H      1 C
CONECT      H4     1 O
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H14    1 C14
CONECT      H13    1 C12
CONECT      H12    1 C11
END   
HET    BW0             65
HETNAM     BW0 [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycar
HETNAM   2 BW0 bonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyri
HETNAM   3 BW0 midin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidan
HETNAM   4 BW0 yl-phosphoryl]methylphosphonic acid
FORMUL      BW0    C20 H27 N3 O13 P2

RESIDUE   BW1     50
CONECT      CAG    4 CAL  CAI  H1   H2
CONECT      CAL    4 CAG  CAI  H3   H4
CONECT      CAI    4 CAG  CAL  CAH  H5
CONECT      CAH    4 CAI  CAN  H6   H7
CONECT      CAN    3 CAH  CAM  CAO
CONECT      CAM    3 CAN  CAQ  H8
CONECT      CAO    3 CAN  OAP  H9
CONECT      OAP    2 CAO  CAQ
CONECT      CAQ    3 CAM  OAP  CAR
CONECT      CAR    4 CAQ  NAV  H10  H11
CONECT      NAV    3 CAR  C4   H12
CONECT      C4     3 NAV  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CAD  C6
CONECT      CAD    3 C5   CAF  H13
CONECT      CAF    3 CAD  CAA  H14
CONECT      CAA    3 CAF  NAX  CAB
CONECT      NAX    3 CAA  H15  H16
CONECT      CAB    3 CAA  C6   H17
CONECT      C6     3 C5   CAB  N1
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   CAW
CONECT      CAW    3 C2   CAS  CAU
CONECT      CAS    3 CAW  CAJ  H18
CONECT      CAJ    3 CAS  CAK  H19
CONECT      CAK    3 CAJ  CAT  H20
CONECT      CAT    3 CAK  CAU  H21
CONECT      CAU    3 CAW  CAT  H22
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAI
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 NAV
CONECT      H13    1 CAD
CONECT      H14    1 CAF
CONECT      H15    1 NAX
CONECT      H16    1 NAX
CONECT      H17    1 CAB
CONECT      H18    1 CAS
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAT
CONECT      H22    1 CAU
END   
HET    BW1             50
HETNAM     BW1 ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-pheny
HETNAM   2 BW1 l-quinazoline-4,7-diamine
FORMUL      BW1    C23 H22 N4 O1

RESIDUE   BW2     53
CONECT      O22    2 C22  H22
CONECT      C22    3 O22  O23  C21
CONECT      O23    1 C22
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C18 H201 H202
CONECT      C18    4 C20  N    C19  H18
CONECT      N      3 C18  C17  HN
CONECT      C17    3 N    O17  C11
CONECT      O17    1 C17
CONECT      C11    3 C17  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S10
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S10    4 C14  O2   O1   N9
CONECT      O2     1 S10
CONECT      O1     1 S10
CONECT      N9     3 S10  C6   HN9
CONECT      C6     3 N9   C5   C7
CONECT      C5     3 C6   C4A  H5
CONECT      C4A    3 C5   C8A  C4
CONECT      C8A    3 C4A  N1   C8
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C4A  N3   O4
CONECT      O4     1 C4
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C19    3 C18  O19  O20
CONECT      O19    1 C19
CONECT      O20    2 C19  H20
CONECT      H22    1 O22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H18    1 C18
CONECT      HN     1 N
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H20    1 O20
END   
HET    BW2             53
HETSYN     BW2 BW2315U89UC
HETNAM     BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]
HETNAM   2 BW2 SULFONYL}BENZOYL)GLUTAMIC ACID
FORMUL      BW2    C20 H19 N5 O8 S1

RESIDUE   BW3     30
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   H7
CONECT      C5     4 C4   O5   C6   H8
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H9   H10
CONECT      O6     2 C6   H11
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H12  H13
CONECT      C8     4 C7   H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 O6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
END   
HET    BW3             30
HETSYN     BW3 Ethyl alpha-D-glucopyranoside
HETNAM     BW3 (2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymeth
HETNAM   2 BW3 yl)oxane-3,4,5-triol
FORMUL      BW3    C8 H16 O6

RESIDUE   BW4     78
CONECT      C2     3 N1   N3   CAM
CONECT      C4     3 C5   CBI  N3
CONECT      C5     3 C4   C6   CBF
CONECT      C6     3 C5   NAR  N1
CONECT      CBD    4 OBC  H1   H2   H3
CONECT      OBC    2 CBD  CBA
CONECT      CBA    3 OBC  OBB  NAX
CONECT      OBB    1 CBA
CONECT      NAX    3 CBA  CAY  CAW
CONECT      CAY    4 NAX  CAZ  H4   H5
CONECT      CAZ    4 CAY  CAT  H6   H7
CONECT      CAW    4 NAX  CAV  H8   H9
CONECT      CAV    4 CAW  CAT  H10  H11
CONECT      CAT    4 CAZ  CAV  CAU  CAS
CONECT      CAU    4 CAT  NAR  H12  H13
CONECT      CAS    4 CAT  NAR  H14  H15
CONECT      NAR    3 C6   CAU  CAS
CONECT      N1     2 C2   C6
CONECT      CBF    4 C5   H16  H17  H18
CONECT      CBI    3 C4   CBJ  CBN
CONECT      CBJ    3 CBI  CBK  OBL
CONECT      CBK    4 CBJ  H19  H20  H21
CONECT      OBL    2 CBJ  NBM
CONECT      NBM    2 OBL  CBN
CONECT      CBN    3 CBI  NBM  CBO
CONECT      CBO    4 CBN  H22  H23  H24
CONECT      N3     2 C2   C4
CONECT      CAM    3 C2   CAN  CAK
CONECT      CAN    3 CAM  CAH  H25
CONECT      CAK    3 CAM CLAL  CAJ
CONECT     CLAL    1 CAK
CONECT      CAJ    3 CAK  CAI  H26
CONECT      CAI    3 CAJ  CAH  H27
CONECT      CAH    3 CAN  CAI  OAG
CONECT      OAG    2 CAH  CAF
CONECT      CAF    4 OAG  CAD  H28  H29
CONECT      CAD    4 CAF  OAE  CAC  H30
CONECT      OAE    2 CAD  H31
CONECT      CAC    4 CAD  NAB  H32  H33
CONECT      NAB    3 CAC  CAA  H34
CONECT      CAA    4 NAB  H36  H37  H38
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 CBF
CONECT      H17    1 CBF
CONECT      H18    1 CBF
CONECT      H19    1 CBK
CONECT      H20    1 CBK
CONECT      H21    1 CBK
CONECT      H22    1 CBO
CONECT      H23    1 CBO
CONECT      H24    1 CBO
CONECT      H25    1 CAN
CONECT      H26    1 CAJ
CONECT      H27    1 CAI
CONECT      H28    1 CAF
CONECT      H29    1 CAF
CONECT      H30    1 CAD
CONECT      H31    1 OAE
CONECT      H32    1 CAC
CONECT      H33    1 CAC
CONECT      H34    1 NAB
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAA
END   
HET    BW4             78
HETNAM     BW4 methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)
HETNAM   2 BW4 propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-meth
HETNAM   3 BW4 ylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxyla
HETNAM   4 BW4 te
FORMUL      BW4    C29 H37 Cl1 N6 O5

RESIDUE   BW5     37
CONECT      C1     4 C2   C6   CB   C9
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C10  H6
CONECT      C4     4 C3   C5   H9   H8
CONECT      C5     4 C4   C6   C7   H1
CONECT      C6     4 C1   C5   H11  H10
CONECT      O      1 C
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 O    CA   OXT
CONECT      CB     4 C1   CA   HB2  HB3
CONECT      C9     4 C1   C8   H14  H15
CONECT      C8     4 C9   C7   C10  H2
CONECT      C7     4 C5   C8   H12  H13
CONECT      C10    4 C3   C8   H16  H17
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H1     1 C5
CONECT      H11    1 C6
CONECT      H10    1 C6
CONECT      H      1 N
CONECT      H6     1 C3
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H2     1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    BW5             37
HETNAM     BW5 (2~{S})-3-(1-adamantyl)-2-azanyl-propanoic acid
FORMUL      BW5    C13 H21 N1 O2

RESIDUE   BW6     40
CONECT      C12    4 N10  H1   H2   H3
CONECT      C14    4 C16  C17  N07  H4
CONECT      C15    3 C18  C02  N21
CONECT      C16    4 C14  C17  H5   H6
CONECT      C18    3 C15  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  H9
CONECT      C01    3 C02  C06  H10
CONECT      C02    3 C15  C01  C03
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  H12
CONECT      C08    4 C09  C13  N07  H13
CONECT      C09    3 C08  N10  O11
CONECT      C13    4 C08  H14  H15  H16
CONECT      C17    4 C14  C16  H17  H18
CONECT      N07    3 C14  C04  C08
CONECT      N10    3 C12  C05  C09
CONECT      N21    3 C15  C20  H19
CONECT      O11    1 C09
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N21
END   
HET    BW6             40
HETNAM     BW6 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl
HETNAM   2 BW6 )-3~{H}-quinoxalin-2-one
FORMUL      BW6    C17 H19 N3 O1

RESIDUE   BW7     59
CONECT      CAZ    4 CBA  NAY  H1   H2
CONECT      CBA    4 CAZ  OBB  H3   H4
CONECT      OBB    2 CBA  CBC
CONECT      CBC    4 OBB  CBD  H5   H6
CONECT      CBD    4 CBC  NAY  H7   H8
CONECT      NAY    3 CAZ  CBD  CAH
CONECT      CAH    3 NAY  CAI  CAG
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAG    3 CAH  CAF  CAL
CONECT      CAF    3 CAG  NAE  H10
CONECT      NAE    2 CAF  NAD
CONECT      NAD    3 NAE  CAB  CAL
CONECT      CAB    4 NAD  CAC  CAA  H11
CONECT      CAC    4 CAB  H12  H13  H14
CONECT      CAA    4 CAB  H15  H16  H17
CONECT      CAL    3 CAG  NAD  NAK
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 CAI  NAK  CAM
CONECT      CAM    3 CAJ  CAX  CAN
CONECT      CAX    3 CAM  CAQ  H18
CONECT      CAN    3 CAM  CAO  H19
CONECT      CAO    3 CAN  CAP  H20
CONECT      CAP    3 CAO  CAQ  H21
CONECT      CAQ    3 CAX  CAP  OAR
CONECT      OAR    2 CAQ  CAS
CONECT      CAS    4 OAR  CAT  H22  H23
CONECT      CAT    4 CAS  OAU  CAV  H24
CONECT      OAU    2 CAT  H25
CONECT      CAV    4 CAT  NAW  H26  H27
CONECT      NAW    3 CAV  H28  H29
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 CBC
CONECT      H6     1 CBC
CONECT      H7     1 CBD
CONECT      H8     1 CBD
CONECT      H9     1 CAI
CONECT      H10    1 CAF
CONECT      H11    1 CAB
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAX
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 CAT
CONECT      H25    1 OAU
CONECT      H26    1 CAV
CONECT      H27    1 CAV
CONECT      H28    1 NAW
CONECT      H29    1 NAW
END   
HET    BW7             59
HETNAM     BW7 (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1
HETNAM   2 BW7 H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
FORMUL      BW7    C22 H29 N5 O3

RESIDUE   BW8     52
CONECT      C14    3 C13  C15  N18
CONECT      C16    3 C11  C15  H1
CONECT      C19    3 N18  N20  O33
CONECT      C24    3 C23  C25  S28
CONECT      C23    3 C24  C22  H2
CONECT      C25    3 C24  C26  F27
CONECT      C26    3 C25  C21  H3
CONECT      C01    4 N02  H4   H5   H6
CONECT      C03    3 C04  N02  O34
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  O10
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  N09  H9
CONECT      C11    3 C16  C12  O10
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C14  C12  H11
CONECT      C15    3 C14  C16  F17
CONECT      C21    3 C26  C22  N20
CONECT      C22    3 C23  C21  H12
CONECT      C29    4 C30  S28  H13  H14
CONECT      C30    3 C29  O31  O32
CONECT      F17    1 C15
CONECT      F27    1 C25
CONECT      N02    3 C01  C03  H15
CONECT      N09    2 C04  C08
CONECT      N18    3 C14  C19  H16
CONECT      N20    3 C19  C21  H17
CONECT      O10    2 C06  C11
CONECT      O31    1 C30
CONECT      O32    2 C30  H18
CONECT      O33    1 C19
CONECT      O34    1 C03
CONECT      S28    2 C24  C29
CONECT      H1     1 C16
CONECT      H2     1 C23
CONECT      H3     1 C26
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C22
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 N02
CONECT      H16    1 N18
CONECT      H17    1 N20
CONECT      H18    1 O32
END   
HET    BW8             52
HETNAM     BW8 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)py
HETNAM   2 BW8 ridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanyleth
HETNAM   3 BW8 anoic acid
FORMUL      BW8    C22 H18 F2 N4 O5 S1

RESIDUE   BW9     75
CONECT      CHA    3 C1A  C4D  H1
CONECT      CHB    3 C4A  C1B  H2
CONECT      CHC    3 C4B  C1C  H3
CONECT      CHD    3 C4C  C1D  H4
CONECT      NA     3 C1A  C4A  CR
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A  H5   H6   H7
CONECT      CAA    4 C2A  CBA  H8   H9
CONECT      CBA    4 CAA  CGA  H10  H11
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H12
CONECT      O2A    1 CGA
CONECT      NB     3 C1B  C4B  CR
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B  H13  H14  H15
CONECT      CAB    3 C3B  CBB  H16
CONECT      CBB    3 CAB  H17  H18
CONECT      NC     3 C1C  C4C  CR
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C  H19  H20  H21
CONECT      CAC    3 C3C  CBC  H22
CONECT      CBC    3 CAC  H23  H24
CONECT      ND     3 C1D  C4D  CR
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D  H25  H26  H27
CONECT      CAD    4 C3D  CBD  H28  H29
CONECT      CBD    4 CAD  CGD  H30  H31
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H32
CONECT      CR     4 NA   NB   NC   ND
CONECT      H1     1 CHA
CONECT      H2     1 CHB
CONECT      H3     1 CHC
CONECT      H4     1 CHD
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CMA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CBA
CONECT      H11    1 CBA
CONECT      H12    1 O1A
CONECT      H13    1 CMB
CONECT      H14    1 CMB
CONECT      H15    1 CMB
CONECT      H16    1 CAB
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CMC
CONECT      H20    1 CMC
CONECT      H21    1 CMC
CONECT      H22    1 CAC
CONECT      H23    1 CBC
CONECT      H24    1 CBC
CONECT      H25    1 CMD
CONECT      H26    1 CMD
CONECT      H27    1 CMD
CONECT      H28    1 CAD
CONECT      H29    1 CAD
CONECT      H30    1 CBD
CONECT      H31    1 CBD
CONECT      H32    1 O2D
END   
HET    BW9             75
HETNAM     BW9 Chromium Protoporphyrin IX
FORMUL      BW9    C34 H32 Cr1 N4 O4

RESIDUE   BWA     47
CONECT      C1     3 C12  N2   C8
CONECT      C3     3 N2   N4   O5
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C1   C11  H2
CONECT      C13    3 C7   N14  H3
CONECT      C15    3 C16  N14  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C7   H6
CONECT      C18    4 C10  N19  H7   H8
CONECT      C20    3 C21  N19  O28
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  N19  O29
CONECT      C24    3 C21  C25  H9
CONECT      C25    3 C24  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C22  C26  H12
CONECT      N2     3 C1   C3   H13
CONECT      N4     3 C3   C6   H14
CONECT      O5     1 C3
CONECT      C6     4 N4   C7   H15  H16
CONECT      C7     3 C13  C17  C6
CONECT      C8     3 C1   C9   H17
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C11  C18  C9
CONECT      N14    2 C13  C15
CONECT      N19    3 C18  C20  C23
CONECT      O28    1 C20
CONECT      O29    1 C23
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 N2
CONECT      H14    1 N4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C8
CONECT      H18    1 C9
END   
HET    BWA             47
HETNAM     BWA N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]ph
HETNAM   2 BWA enyl}-N'-[(pyridin-3-yl)methyl]urea
FORMUL      BWA    C22 H18 N4 O3

RESIDUE   BWB     31
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   H5   H6
CONECT      OG     2 CB   C1
CONECT      OXT    2 C    H8
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H8     1 OXT
CONECT      C1     4 OG   C2   O2   H3
CONECT      C2     4 C1   C7   O3   H7
CONECT      O2     2 C1   C5
CONECT      C5     4 O2   C6   H9   H10
CONECT      C6     4 C5   C7   O5   H11
CONECT      C7     4 C2   C6   O4   H12
CONECT      O4     2 C7   H13
CONECT      O5     2 C6   H14
CONECT      O3     2 C2   H15
CONECT      H3     1 C1
CONECT      H7     1 C2
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 O4
CONECT      H14    1 O5
CONECT      H15    1 O3
END   
HET    BWB             31
HETNAM     BWB (2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)o
HETNAM   2 BWB xan-2-yl]oxy-propanoic acid
FORMUL      BWB    C8 H15 N1 O7

RESIDUE   BWC     54
CONECT      OAK    1 CAI
CONECT      CAI    3 OAK  NAH  CAJ
CONECT      NAH    3 CAI  CAD  H1
CONECT      CAD    3 NAH  CAC  CAE
CONECT      CAC    3 CAD  CAB  H2
CONECT      CAB    3 CAC  CAA  H3
CONECT      CAA    3 CAB  FAG  CAF
CONECT      FAG    1 CAA
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    3 CAI  CAE  CAL
CONECT      CAL    3 CAJ  CAM  H5
CONECT      CAM    3 CAL  CAQ  NAN
CONECT      CAQ    3 CAM  CAR  CAP
CONECT      CAR    4 CAQ  H6   H7   H8
CONECT      NAN    3 CAM  CAO  H9
CONECT      CAO    3 NAN  CAS  CAP
CONECT      CAS    4 CAO  H10  H11  H12
CONECT      CAP    3 CAQ  CAO  CAT
CONECT      CAT    3 CAP  OAU  NAV
CONECT      OAU    1 CAT
CONECT      NAV    3 CAT  CAW  H13
CONECT      CAW    4 NAV  CAX  H14  H15
CONECT      CAX    4 CAW  NAY  H16  H17
CONECT      NAY    3 CAX  CAZ  CBC
CONECT      CAZ    4 NAY  CBA  H19  H20
CONECT      CBA    4 CAZ  CBB  H21  H22
CONECT      CBB    4 CBA  CBC  H23  H24
CONECT      CBC    4 NAY  CBB  H25  H26
CONECT      H1     1 NAH
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAF
CONECT      H5     1 CAL
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 NAN
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAS
CONECT      H13    1 NAV
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H19    1 CAZ
CONECT      H20    1 CAZ
CONECT      H21    1 CBA
CONECT      H22    1 CBA
CONECT      H23    1 CBB
CONECT      H24    1 CBB
CONECT      H25    1 CBC
CONECT      H26    1 CBC
END   
HET    BWC             54
HETNAM     BWC 5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)
HETNAM   2 BWC methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrr
HETNAM   3 BWC ole-3-carboxamide
FORMUL      BWC    C22 H25 F1 N4 O2

RESIDUE   BWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   BR5  C6
CONECT      BR5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    BWD             23
HETSYN     BWD BROMO-WILLARDIINE
HETNAM     BWD 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1
HETNAM   2 BWD -YL)-PROPIONIC ACID
FORMUL      BWD    C7 H8 Br1 N3 O4

RESIDUE   BWE     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   S3   H4   H5
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C6   H9
CONECT      C12    4 C9   N13  C17  H10
CONECT      C14    3 C16  N13  O15
CONECT      C16    4 C14  H11  H12  H13
CONECT      C20    3 C21  N19  S24
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  C25
CONECT      C27    3 C34  C26  C28
CONECT      C31    3 C25  C29  O32
CONECT      C33    4 O32  H15  H16  H17
CONECT      C34    2 C27  N35
CONECT      S3     4 C2   O4   O5   C6
CONECT      C6     3 C7   C11  S3
CONECT      N13    3 C12  C14  H18
CONECT      O15    1 C14
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  H19
CONECT      C23    3 C22  S24  H20
CONECT      S24    2 C20  C23
CONECT      C25    3 C22  C31  C26
CONECT      C26    3 C27  C25  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C31  C28  F30
CONECT      F30    1 C29
CONECT      O32    2 C31  C33
CONECT      N35    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C21
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 N13
CONECT      H19    1 N19
CONECT      H20    1 C23
CONECT      H21    1 C26
CONECT      H22    1 C28
END   
HET    BWE             57
HETNAM     BWE (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-meth
HETNAM   2 BWE oxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)etha
HETNAM   3 BWE namide
FORMUL      BWE    C24 H22 F1 N3 O5 S2

RESIDUE   BWF     25
CONECT      C1     3 O3   N5   O1
CONECT      O3     1 C1
CONECT      N5     3 C1   C6   C9
CONECT      C6     4 N5   C7   C10  H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 N5   C8   H7   H8
CONECT      C10    3 C6   O11  C12
CONECT      O11    2 C10  H9
CONECT      C12    3 C10  C13  H10
CONECT      C13    3 C12  O14  O16
CONECT      O14    1 C13
CONECT      O16    2 C13  H11
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O11
CONECT      H10    1 C12
CONECT      H11    1 O16
CONECT      O1     2 C1   H1
CONECT      H1     1 O1
END   
HET    BWF             25
HETNAM     BWF (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-en
HETNAM   2 BWF yl]pyrrolidine-1-carboxylic acid
FORMUL      BWF    C8 H11 N1 O5

RESIDUE   BWG     36
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C13  HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C13    3 N1   S14  N17
CONECT      S14    2 C13  C16
CONECT      C15    3 C16  N17  H15
CONECT      C16    3 S14  C15  C18
CONECT      N17    2 C13  C15
CONECT      C18    3 C16  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  H20 H20A H20B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    BWG             36
HETSYN     BWG N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-ma
HETSYN   2 BWG nnosylamine; N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-y
HETSYN   3 BWG l}-D-mannosylamine; N-{5-[(1R)-1-hydroxyethyl]-1,3-thia
HETSYN   4 BWG zol-2-yl}-mannosylamine
HETNAM     BWG N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-ma
HETNAM   2 BWG nnopyranosylamine
FORMUL      BWG    C11 H16 N2 O6 S1

RESIDUE   BWH    100
CONECT      N      3 C10  C9   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      O      2 C6   H5
CONECT      C1     3 C    C2   C9
CONECT      C10    3 N    C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    3 C13  N1   O2
CONECT      C17    4 C18  C20  N1   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    2 C18  N2
CONECT      C2     3 C1   C3   H13
CONECT      C20    3 C17  N3   O3
CONECT      C21    3 C22  C26  N3
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C21  C25  H17
CONECT      C27    3 C24  N4   O4
CONECT      C28    3 C29  C33  N4
CONECT      C29    3 C28  C30  O11
CONECT      C3     3 C2   C4   C8
CONECT      C30    3 C29  C31  O10
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C28  C32  H19
CONECT      C34    3 C31  N5   O5
CONECT      C35    3 C36  C40  N5
CONECT      C36    3 C35  C37  O9
CONECT      C37    3 C36  C38  O8
CONECT      C38    3 C37  C39  C41
CONECT      C39    3 C38  C40  H20
CONECT      C4     3 C3   C5   H21
CONECT      C40    3 C35  C39  H22
CONECT      C41    3 C38  O6   O7
CONECT      C42    4 O9   H23  H24  H25
CONECT      C43    4 O11  H26  H27  H28
CONECT      C5     3 C4   C6   H29
CONECT      C6     3 O    C5   C7
CONECT      C7     3 C6   C8   H30
CONECT      C8     3 C3   C7   H31
CONECT      C9     3 N    C1   O1
CONECT      N1     3 C16  C17  H32
CONECT      N2     1 C19
CONECT      N3     3 C20  C21  H33
CONECT      N4     3 C27  C28  H34
CONECT      N5     3 C34  C35  H35
CONECT      O1     1 C9
CONECT      O10    2 C30  H36
CONECT      O11    2 C29  C43
CONECT      O2     1 C16
CONECT      O3     1 C20
CONECT      O4     1 C27
CONECT      O5     1 C34
CONECT      O6     2 C41  H37
CONECT      O7     1 C41
CONECT      O8     2 C37  H38
CONECT      O9     2 C36  C42
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 O
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C2
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C39
CONECT      H21    1 C4
CONECT      H22    1 C40
CONECT      H23    1 C42
CONECT      H24    1 C42
CONECT      H25    1 C42
CONECT      H26    1 C43
CONECT      H27    1 C43
CONECT      H28    1 C43
CONECT      H29    1 C5
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H32    1 N1
CONECT      H33    1 N3
CONECT      H34    1 N4
CONECT      H35    1 N5
CONECT      H36    1 O10
CONECT      H37    1 O6
CONECT      H38    1 O8
END   
HET    BWH            100
HETNAM     BWH albicidin
FORMUL      BWH    C44 H38 N6 O12

RESIDUE   BWI     50
CONECT      C2     3 N1   N3   N14
CONECT      C4     3 C5   C10  N3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H1
CONECT      C7     3 C5   C8   H2
CONECT      N1     2 C2   C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C10  C12  C13  C1
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C11  C12  H8   H9
CONECT      C15    3 C16  C19  N14
CONECT      C16    3 C15  C26  N17
CONECT      C19    3 C15  N18  H10
CONECT      C20    4 C21  C25  N17  H11
CONECT      N3     2 C2   C4
CONECT      C21    4 C20  C22  H12  H13
CONECT      C25    4 C20  C24  H14  H15
CONECT      C22    4 C21  O23  H16  H17
CONECT      C24    4 C25  O23  H18  H19
CONECT      C26    4 C16  H20  H21  H22
CONECT      N18    2 C19  N17
CONECT      N17    3 C16  C20  N18
CONECT      N14    3 C2   C15  H23
CONECT      O23    2 C22  C24
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 N14
CONECT      C1     2 C11  N2
CONECT      N2     1 C1
END   
HET    BWI             50
HETNAM     BWI 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}qui
HETNAM   2 BWI nazolin-8-yl)cyclopropane-1-carbonitrile
FORMUL      BWI    C21 H22 N6 O1

RESIDUE   BWJ     27
CONECT      C11    3 C12  C09  H1
CONECT      C12    3 C11  C14  CL2
CONECT      C14    3 C12  C07  H2
CONECT      O01    2 P02  H3
CONECT      P02    4 O01  O03  O04  C05
CONECT      O03    2 P02  H4
CONECT      O04    1 P02
CONECT      C05    4 P02  N06  P15  H5
CONECT      N06    3 C05  C07  H6
CONECT      C07    3 C14  N06  C08
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C11  C08  CL1
CONECT      CL1    1 C09
CONECT      CL2    1 C12
CONECT      P15    4 C05  O16  O17  O18
CONECT      O16    1 P15
CONECT      O17    2 P15  H8
CONECT      O18    2 P15  H9
CONECT      H1     1 C11
CONECT      H2     1 C14
xxCONECT      H3     1 O01
xxCONECT      H4     1 O03
CONECT      H5     1 C05
CONECT      H6     1 N06
CONECT      H7     1 C08
xxCONECT      H8     1 O17
xxCONECT      H9     1 O18
END   
HET    BWJ             27
HETNAM     BWJ {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic ac
HETNAM   2 BWJ id)
FORMUL      BWJ    C7 H9 Cl2 N1 O6 P2

RESIDUE   BWK     21
CONECT      C1     4 N1   H12  H13  H11
CONECT      N1     3 C1   N    C
CONECT      N      2 N1   N2
CONECT      N2     2 N    N3
CONECT      N3     3 N2   C    H3
CONECT      C      3 N1   N3   C2
CONECT      C2     4 C    C3   H21  H22
CONECT      C3     3 C2   O    N4
CONECT      O      1 C3
CONECT      N4     3 C3   N5   H4
CONECT      N5     4 N4   H54  H53  H52
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 N4
CONECT      H54    1 N5
CONECT      H53    1 N5
CONECT      H3     1 N3
CONECT      H52    1 N5
END   
HET    BWK             21
HETNAM     BWK [2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]
HETNAM   2 BWK azanium
FORMUL      BWK    C4 H10 N6 O1 2+

RESIDUE   BWL     72
CONECT      C1     4 C2   N19  H1   H2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   H6
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  H10
CONECT      C14    4 C11  F15  F17  F18
CONECT      F15    1 C14
CONECT      F17    1 C14
CONECT      F18    1 C14
CONECT      N19    3 C1   C20  C27
CONECT      C20    4 N19  C21  H11  H12
CONECT      C21    4 C20  N22  H13  H14
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24  H16  H17
CONECT      C24    4 C23  H18  H19  H20
CONECT      C25    4 N22  C26  H21  H22
CONECT      C26    4 C25  H23  H24  H25
CONECT      C27    3 N19  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C27  C30  H26
CONECT      C30    3 C29  O31  C32
CONECT      O31    2 C30  H27
CONECT      C32    4 C30  C33  N36  H28
CONECT      C33    4 C32  C34  H29  H30
CONECT      C34    4 C33  C35  H31  H32
CONECT      C35    4 C34  N36  H33  H34
CONECT      N36    3 C32  C35  C37
CONECT      C37    3 N36  O38  O1
CONECT      O38    1 C37
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C29
CONECT      H27    1 O31
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      O1     2 C37  H15
CONECT      H15    1 O1
END   
HET    BWL             72
HETNAM     BWL (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluorom
HETNAM   2 BWL ethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanyl
HETNAM   3 BWL idene-prop-1-enyl]pyrrolidine-1-carboxylic acid
FORMUL      BWL    C28 H34 F3 N3 O4

RESIDUE   BWM     34
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     3 C8   C9   C11
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 N1   C7   C3
CONECT      N2     2 C9   N3
CONECT      C9     3 N1   N2   C10
CONECT      C10    4 C9   H5   H6   H7
CONECT      C11    3 N1   C12  N3
CONECT      C12    4 C11  H8   H9   H10
CONECT      N3     2 N2   C11
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H11  H12  H13
CONECT      N      3 C1   C2   H14
CONECT      C2     4 N    C3   H15  H16
CONECT      C3     3 C4   C8   C2
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 N
CONECT      H15    1 C2
CONECT      H16    1 C2
END   
HET    BWM             34
HETNAM     BWM N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl
HETNAM   2 BWM }acetamide
FORMUL      BWM    C13 H16 N4 O1

RESIDUE   BWO     79
CONECT      C1     3 O2   N3   O1
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C7
CONECT      C4     4 N3   C5   C8   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 N3   C6   H7   H8
CONECT      C8     3 C4   O9   C11
CONECT      O9     2 C8   H9
CONECT      C11    3 C8   C12  H10
CONECT      C12    3 C11  N13  O14
CONECT      N13    3 C12  C15  C23
CONECT      O14    1 C12
CONECT      C15    4 N13  C16  H11  H12
CONECT      C16    4 C15  N17  H13  H14
CONECT      N17    3 C16  C18  C21
CONECT      C18    4 N17  C19  H16  H17
CONECT      C19    4 C18  H18  H19  H20
CONECT      C21    4 N17  C22  H21  H22
CONECT      C22    4 C21  H23  H24  H25
CONECT      C23    4 N13  C24  H26  H27
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C24  C28  H31
CONECT      C30    3 C27  C31  C35
CONECT      C31    3 C30  C32  O40
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C30  C34  H34
CONECT      C36    4 C33  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      O40    2 C31  C41
CONECT      C41    4 O40  C42  H35  H36
CONECT      C42    4 C41  F43  F44  F46
CONECT      F43    1 C42
CONECT      F44    1 C42
CONECT      F46    1 C42
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 O9
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C41
CONECT      H36    1 C41
CONECT      O1     2 C1   H1
CONECT      H1     1 O1
END   
HET    BWO             79
HETNAM     BWO (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluorom
HETNAM   2 BWO ethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]met
HETNAM   3 BWO hyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrro
HETNAM   4 BWO lidine-1-carboxylic acid
FORMUL      BWO    C30 H35 F6 N3 O5

RESIDUE   BWP     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   BR
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT      BR     1 C3
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    BWP             53
HETNAM     BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO
HETNAM   2 BWP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BWP    C21 H24 Br1 N5 O2

RESIDUE   BWQ     79
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  C05  H8   H9
CONECT      C05    4 C04  C06  N38  H10
CONECT      C06    3 C05  C20  N07
CONECT      C08    3 C09  C19  N07
CONECT      C09    3 C08  C10  H11
CONECT      C10    3 C09  C17  O11
CONECT      C12    4 C13  C16  O11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C12  C15  H19  H20
CONECT      C17    3 C10  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C08  C18  C20
CONECT      C20    3 C06  C19  C21
CONECT      C21    4 C20  C22  H23  H24
CONECT      C22    4 C21  C23  N38  H25
CONECT      C23    3 C22  N25  O24
CONECT      C26    4 C27  C36  N25  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      C28    4 C27  C29  H29  H30
CONECT      C29    3 C28  O30  O31
CONECT      C32    4 C33  C34  C35  O31
CONECT      C33    4 C32  H31  H32  H33
CONECT      C34    4 C32  H34  H35  H36
CONECT      C35    4 C32  H37  H38  H39
CONECT      C36    3 C26  N38  O37
CONECT      N07    3 C06  C08  H40
CONECT      N25    3 C23  C26  H41
CONECT      N38    3 C05  C22  C36
CONECT      O11    2 C10  C12
CONECT      O24    1 C23
CONECT      O30    1 C29
CONECT      O31    2 C29  C32
CONECT      O37    1 C36
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 N07
CONECT      H41    1 N25
END   
HET    BWQ             79
HETNAM     BWQ ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-
HETNAM   2 BWQ 2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triaza
HETNAM   3 BWQ tetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,1
HETNAM   4 BWQ 3,15-tetraen-5-yl]propanoate
FORMUL      BWQ    C30 H41 N3 O5

RESIDUE   BWR     51
CONECT      CAL    4 CAJ  NBB  H1   H2
CONECT      CAJ    4 CAL  CBA  H3   H4
CONECT      CBA    4 CAJ  NAA  CAK  H5
CONECT      NAA    3 CBA  H6   H7
CONECT      CAK    4 CBA  CAM  H9   H10
CONECT      CAM    4 CAK  NBB  H11  H12
CONECT      NBB    3 CAL  CAM  CAO
CONECT      CAO    4 NBB  CAV  H14  H15
CONECT      CAV    3 CAO  CAG  CAF
CONECT      CAG    3 CAV  CAE  H16
CONECT      CAE    3 CAG  CAU  H17
CONECT      CAF    3 CAV  CAD  H18
CONECT      CAD    3 CAF  CAU  H19
CONECT      CAU    3 CAE  CAD  CAN
CONECT      CAN    4 CAU  NAQ  H20  H21
CONECT      NAQ    3 CAN  CAT  H22
CONECT      CAT    3 NAQ  OAB  CAW
CONECT      OAB    1 CAT
CONECT      CAW    3 CAT  CAZ  CAI
CONECT      CAZ    3 CAW  CAX  CAY
CONECT      CAX    3 CAZ  OAC  NAR
CONECT      OAC    1 CAX
CONECT      NAR    3 CAX  CAH  H8
CONECT      CAH    3 NAR  NAP  H23
CONECT      NAP    2 CAH  CAY
CONECT      CAY    3 CAZ  NAP  SAS
CONECT      SAS    2 CAY  CAI
CONECT      CAI    3 CAW  SAS  H25
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CBA
CONECT      H6     1 NAA
CONECT      H7     1 NAA
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAG
CONECT      H17    1 CAE
CONECT      H18    1 CAF
CONECT      H19    1 CAD
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 NAQ
CONECT      H23    1 CAH
CONECT      H25    1 CAI
CONECT      H8     1 NAR
END   
HET    BWR             51
HETNAM     BWR ~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]
HETNAM   2 BWR -4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carbox
HETNAM   3 BWR amide
FORMUL      BWR    C20 H23 N5 O2 S1

RESIDUE   BWS     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CAG  H5   H6
CONECT      OXT    2 C    H7
CONECT      CAG    4 CB   CAH  H8   H9
CONECT      CAH    3 CAG  NAJ  OAI
CONECT      CAK    4 CAL  CAO  NAJ  H10
CONECT      CAL    4 CAK  H11  H12  H13
CONECT      CAO    3 CAK  NAQ  OAP
CONECT      CAR    4 CAS  NAQ  H14  H15
CONECT      CAS    3 CAR  OAT  OAU
CONECT      NAJ    3 CAH  CAK  H16
CONECT      NAQ    3 CAO  CAR  H17
CONECT      OAI    1 CAH
CONECT      OAP    1 CAO
CONECT      OAT    1 CAS
CONECT      OAU    2 CAS  H18
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 OXT
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 NAJ
CONECT      H17    1 NAQ
CONECT      H18    1 OAU
END   
HET    BWS             36
HETNAM     BWS L-gamma-glutamyl-L-alanylglycine
FORMUL      BWS    C10 H17 N3 O6

RESIDUE   BWT     24
CONECT      NAB    2 NAA  CAD
CONECT      NAA    3 NAB  NAC  HAA
CONECT      NAC    2 NAA  NAE
CONECT      NAE    2 NAC  CAD
CONECT      CAD    3 NAB  NAE  CAF
CONECT      CAF    3 CAD  CAK  CAJ
CONECT      CAK    3 CAF  CAI  HAK
CONECT      CAI    3 CAK  CAG  HAI
CONECT      CAJ    3 CAF  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAI  CAH  CAL
CONECT      CAL    3 CAG  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  NAO  HAN
CONECT      NAO    4 NAN  HAQ  HAZ  HAP
CONECT      HAA    1 NAA
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
CONECT      HAQ    1 NAO
CONECT      HAZ    1 NAO
CONECT      HAP    1 NAO
END   
HET    BWT             24
HETNAM     BWT [[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]a
HETNAM   2 BWT zanium
FORMUL      BWT    C8 H9 N6 O1 1+

RESIDUE   BWU     77
CONECT      C10    3 C22  C9   H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C23  C14  H3
CONECT      C20    3 C19  C24  H4
CONECT      C11    3 C12  C23  H5
CONECT      C12    3 C13  C11  H6
CONECT      C19    3 C20  C18  H7
CONECT      C44    3 C41  C43  H8
CONECT      C41    3 C44  C42  H9
CONECT      C43    3 C44  N4   C28
CONECT      N4     3 C43  C42  CO
CONECT      C42    3 C41  N4   C40
CONECT      C40    3 C42  C37  N3
CONECT      C37    3 C40  C38  H11
CONECT      N3     3 C40  C39  CO
CONECT      C39    3 N3   C38  C26
CONECT      C38    3 C37  C39  H13
CONECT      C26    3 C39  C22  C25
CONECT      C22    3 C10  C26  C6
CONECT      C9     3 C10  C8   H14
CONECT      C8     3 C9   C7   H15
CONECT      C7     3 C8   C6   H16
CONECT      C6     3 C22  C7   H17
CONECT      C28    3 C43  C24  C27
CONECT      C24    3 C20  C28  C16
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H19
CONECT      C16    3 C24  C17  H20
CONECT      C27    3 C28  C23  C29
CONECT      C23    3 C15  C11  C27
CONECT      C14    3 C13  C15  H21
CONECT      C29    3 C27  C32  N1
CONECT      C32    3 C29  C31  H22
CONECT      C31    3 C32  C30  H23
CONECT      C30    3 C31  N1   C36
CONECT      N1     3 C29  C30  CO
CONECT      C36    3 C30  N2   C35
CONECT      N2     3 C36  C33  CO
CONECT      C35    3 C36  C34  H24
CONECT      C34    3 C35  C33  H26
CONECT      C33    3 N2   C34  C25
CONECT      C25    3 C26  C33  C21
CONECT      C21    3 C25  C1   C5
CONECT      C1     3 C21  C2   H27
CONECT      C5     3 C21  C4   H28
CONECT      C4     3 C5   C3   H29
CONECT      C3     3 C4   C2   H30
CONECT      C2     3 C1   C3   H31
CONECT      CO     4 N4   N3   N1   N2
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C19
CONECT      H8     1 C44
CONECT      H9     1 C41
CONECT      H11    1 C37
CONECT      H13    1 C38
CONECT      H14    1 C9
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C6
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 C14
CONECT      H22    1 C32
CONECT      H23    1 C31
CONECT      H24    1 C35
CONECT      H26    1 C34
CONECT      H27    1 C1
CONECT      H28    1 C5
CONECT      H29    1 C4
CONECT      H30    1 C3
CONECT      H31    1 C2
END   
HET    BWU             77
HETSYN     BWU Co-9,10,19,20-Tetraphenylporphycene
HETNAM     BWU Tetraphenylporphycene contating cobalt
FORMUL      BWU    C44 H28 Co1 N4

RESIDUE   BWV     38
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C02  H14
CONECT      C01    4 C02  C03  H15  H16
CONECT      C02    4 NH2  C01  H17  H18
CONECT      C03    4 C01  C04  H19  H20
CONECT      C04    4 C03  H21  H22  H23
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 NH2
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C04
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    BWV             38
HETNAM     BWV N~5~-(N-butylcarbamimidoyl)-L-ornithine
FORMUL      BWV    C10 H22 N4 O2

RESIDUE   BWW     42
CONECT      F      1 C13
CONECT      C13    3 F    C12  C14
CONECT      C12    3 C13  C11  H1
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  O4   C11
CONECT      O4     2 C16  H4
CONECT      C11    3 C12  C16  C7
CONECT      C7     3 C11  C6   C8
CONECT      C6     3 C7   C5   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C5   H8
CONECT      C5     3 C6   C10  S
CONECT      S      4 C5   O2   O3   N
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      N      3 S    C4   H9
CONECT      C4     3 N    C3   C17
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      C17    3 C4   C18  H12
CONECT      C18    3 C17  O5   C1
CONECT      O5     2 C18  H13
CONECT      C1     3 C2   C18  C
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H14
CONECT      O      1 C
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 O4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 N
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C17
CONECT      H13    1 O5
CONECT      H14    1 O1
END   
HET    BWW             42
HETNAM     BWW 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylami
HETNAM   2 BWW no]-2-oxidanyl-benzoic acid
FORMUL      BWW    C19 H14 F1 N1 O6 S1

RESIDUE   BWX     53
CONECT      O3     1 C15
CONECT      C15    3 O3   O2   C14
CONECT      O2     2 C15  H1
CONECT      C14    4 C15  C16  N1   H2
CONECT      C16    4 C14  C17  H3   H4
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H5
CONECT      C21    3 C22  C20  H6
CONECT      C20    3 C21  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      N1     3 C14  C13  H10
CONECT      C13    3 N1   O1   C11
CONECT      O1     1 C13
CONECT      C11    4 C13  C12  C8   H11
CONECT      C12    4 C11  H12  H13  H14
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H15
CONECT      C6     3 C7   C5   H16
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C9   C5   H18
CONECT      C5     3 C6   C10  C4
CONECT      C4     4 C5   C1   H19  H20
CONECT      C1     4 C4   C3   C2   H21
CONECT      C3     4 C1   H22  H23  H24
CONECT      C2     4 C1   H25  H26  H27
CONECT      H1     1 O2
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C7
CONECT      H16    1 C6
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C1
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C2
END   
HET    BWX             53
HETSYN     BWX N-(S)-Ibuprofenoyl-L-Phenylalanine
HETNAM     BWX (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]ami
HETNAM   2 BWX no]-3-phenyl-propanoic acid
FORMUL      BWX    C22 H27 N1 O3

RESIDUE   BWY     68
CONECT      C7     3 N8   N6   H1
CONECT      N8     2 C7   N4
CONECT      C9     3 C10  C5   N13
CONECT      C2     4 C1   C3   N4   H2
CONECT      C10    3 C9   N11  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C12    3 C14  N11  N13
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  S23
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C14  C18  O20
CONECT      C21    4 C22  O20  H10  H11
CONECT      C22    4 C21  N11  H12  H13
CONECT      C25    4 C26  C30  S23  H14
CONECT      C26    4 C25  C27  H15  H16
CONECT      C27    4 C26  N28  H17  H18
CONECT      C29    4 C30  N28  H19  H20
CONECT      C3     4 C2   H21  H22  H23
CONECT      C30    4 C25  C29  H24  H25
CONECT      C31    4 C32  C33  C34  N28
CONECT      C32    4 C31  H26  H27  H28
CONECT      C33    4 C31  H29  H30  H31
CONECT      C34    4 C31  H32  H33  H34
CONECT      C5     3 C9   N4   N6
CONECT      N11    3 C10  C12  C22
CONECT      N13    2 C9   C12
CONECT      N28    3 C27  C29  C31
CONECT      N4     3 N8   C2   C5
CONECT      N6     2 C7   C5
CONECT      O20    2 C19  C21
CONECT      O24    1 S23
CONECT      S23    3 C16  C25  O24
CONECT      H1     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C34
END   
HET    BWY             68
HETNAM     BWY 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(pro
HETNAM   2 BWY pan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2
HETNAM   3 BWY -d][1,4]benzoxazepine
FORMUL      BWY    C25 H34 N6 O2 S1

RESIDUE   BWZ     24
CONECT      NAD    2 NAB  CAE
CONECT      NAB    3 NAD  NAA  HAB
CONECT      NAA    2 NAB  NAC
CONECT      NAC    2 NAA  CAE
CONECT      CAE    3 NAD  NAC  CAF
CONECT      CAF    3 CAE  CAK  CAI
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAI    3 CAF  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAJ    3 CAK  CAH  CAL
CONECT      CAL    3 CAJ  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  NAO  HAN
CONECT      NAO    4 NAN  HAO  HAP  HAQ
CONECT      HAB    1 NAB
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
CONECT      HAO    1 NAO
CONECT      HAP    1 NAO
CONECT      HAQ    1 NAO
END   
HET    BWZ             24
HETNAM     BWZ [[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]a
HETNAM   2 BWZ zanium
FORMUL      BWZ    C8 H9 N6 O1 1+

RESIDUE   BX0     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C15  H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   O1   C6   H9
CONECT      O1     2 C5   H10
CONECT      C6     4 C5   C7   C8   C15
CONECT      C7     4 C6   H11  H12  H13
CONECT      C8     4 C6   C9   H14  H15
CONECT      C9     4 C8   O2   C13  H16
CONECT      O2     2 C9   C10
CONECT      C10    3 O2   O3   C11
CONECT      O3     1 C10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  H18  H19
CONECT      C13    4 C9   C11  C14  H21
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C2   C6   C14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 O1
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C14
END   
HET    BX0             38
HETSYN     BX0 1beta-Hydroxyalantolactone
HETNAM     BX0 (3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxida
HETNAM   2 BX0 nyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-
HETNAM   3 BX0 one
FORMUL      BX0    C15 H20 O3

RESIDUE   BX1     52
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C26
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  N21
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  C11
CONECT      N10    3 C09 H101 H102
CONECT      C11    3 C09  N12  N21
CONECT      N12    3 C11  C13  C20
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C19  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      C19    4 C15  C20 H191 H192
CONECT      C20    4 N12  C19 H201 H202
CONECT      N21    2 C06  C11
CONECT      C22    3 C05  C23  H22
CONECT      C23    3 C22  O24  C26
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      C26    3 C03  C23  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 C04
CONECT      H22    1 C22
CONECT      H07    1 C07
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 O18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BX1             52
HETNAM     BX1 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piper
HETNAM   2 BX1 idine-4-carboxylic acid
FORMUL      BX1    C19 H24 N4 O5

RESIDUE   BX2     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C3   C7
CONECT      O1     1 C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C11  C12  C13
CONECT      C3     3 N1   C2   C4
CONECT      N3     2 C10  C12
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C12  HN4 HN4A
CONECT      C5     3 C4   C6   C10
CONECT      N5     2 C21  C22
CONECT      C6     3 C5   C7   H6
CONECT      N6     2 C22  C23
CONECT      C7     3 N1   C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 N3   C5   C11  C14
CONECT      C11    3 O1   N2   C10
CONECT      C12    3 N2   N3   N4
CONECT      C13    4 N2   H13 H13A H13B
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  C21  C23
CONECT      C21    3 N5   C20  H21
CONECT      C22    3 N5   N6   H22
CONECT      C23    3 N6   C20  H23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    BX2             54
HETNAM     BX2 (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-
HETNAM   2 BX2 pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      BX2    C23 H24 N6 O1

RESIDUE   BX3     64
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  HN31 HN32
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C8   C13  H12
CONECT      C13    3 C11  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C22  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C15  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  HO4
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  C27  C30  H26
CONECT      C27    4 C26  C34 H271 H272
CONECT      N28    3 C29  C31  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C26  C29 H301 H302
CONECT      C31    3 N28  N32  C33
CONECT      N32    2 C31  HN3
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C27  N28 H341 H342
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HO4    1 O24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN3    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BX3             64
HETSYN     BX3 BX5633
HETNAM     BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDI
HETNAM   2 BX3 NO-2-NAPHTHYL)PROPIONIC ACID
FORMUL      BX3    C27 H30 N4 O3

RESIDUE   BX4     29
CONECT      S1     4 N1   O2   O3   C4
CONECT      N1     3 S1   H1   H2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     3 S1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C4   C8   H6
CONECT      C10    3 C7   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  N2
CONECT      C15    3 C10  C14  H10
CONECT      N2     3 C14  H11  H12
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 N2
CONECT      H12    1 N2
END   
HET    BX4             29
HETNAM     BX4 3'-aminobiphenyl-4-sulfonamide
FORMUL      BX4    C12 H12 N2 O2 S1

RESIDUE   BX5     23
CONECT      NAD    2 NAB  CAE
CONECT      NAB    3 NAD  NAA  HAB
CONECT      NAA    2 NAB  NAC
CONECT      NAC    2 NAA  CAE
CONECT      CAE    3 NAD  NAC  CAF
CONECT      CAF    4 CAE  CAG  HAF  HAG
CONECT      CAG    4 CAF  CAH  HAI  HAH
CONECT      CAH    4 CAG  CAI  HAJ  HAK
CONECT      CAI    3 CAH  OAJ  NAK
CONECT      OAJ    1 CAI
CONECT      NAK    3 CAI  NAL  HAO
CONECT      NAL    4 NAK  HAL  HAM  HAN
CONECT      HAB    1 NAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAF
CONECT      HAI    1 CAG
CONECT      HAH    1 CAG
CONECT      HAJ    1 CAH
CONECT      HAK    1 CAH
CONECT      HAO    1 NAK
CONECT      HAL    1 NAL
CONECT      HAM    1 NAL
CONECT      HAN    1 NAL
END   
HET    BX5             23
HETNAM     BX5 [4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium
FORMUL      BX5    C5 H11 N6 O1 1+

RESIDUE   BX6     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C2   C8   H6   H7
CONECT      C8     4 C7   N9   B16  H8
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  C15  H10
CONECT      C13    4 C12  S14  H11  H12
CONECT      S14    2 C13  H13
CONECT      C15    4 C12  H14  H15  H16
CONECT      B16    3 C8   O17  O18
CONECT      O17    2 B16  H17
CONECT      O18    2 B16  H18
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 S14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    BX6             36
HETNAM     BX6 [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-p
HETNAM   2 BX6 henyl-ethyl]boronic acid
FORMUL      BX6    C12 H18 B1 N1 O3 S1

RESIDUE   BX7     60
CONECT      I01    1 C28
CONECT      S02    2 C31  C34
CONECT      O03    1 C16
CONECT      O04    1 C29
CONECT      N05    3 C14  C15  C16
CONECT      N06    3 C16  C17  H1
CONECT      N07    3 C21  C26  H2
CONECT      N08    3 C22  C27  H3
CONECT      N09    3 C23  C29  H4
CONECT      N10    2 C26  C27
CONECT      N11    2 C27  C30
CONECT      C12    4 C13  C15  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 N05  C13  H9   H10
CONECT      C15    4 N05  C12  H11  H12
CONECT      C16    3 O03  N05  N06
CONECT      C17    3 N06  C18  C20
CONECT      C18    3 C17  C22  H13
CONECT      C19    4 C21  C23  H14  H15
CONECT      C20    3 C17  C24  H16
CONECT      C21    4 N07  C19  H17  H18
CONECT      C22    3 N08  C18  C25
CONECT      C23    4 N09  C19  H19  H20
CONECT      C24    3 C20  C25  H21
CONECT      C25    3 C22  C24  H22
CONECT      C26    3 N07  N10  C28
CONECT      C27    3 N08  N10  N11
CONECT      C28    3 I01  C26  C30
CONECT      C29    3 O04  N09  C31
CONECT      C30    3 N11  C28  H23
CONECT      C31    3 S02  C29  C32
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 S02  C33  H26
CONECT      H1     1 N06
CONECT      H2     1 N07
CONECT      H3     1 N08
CONECT      H4     1 N09
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C30
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
END   
HET    BX7             60
HETNAM     BX7 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propy
HETNAM   2 BX7 l}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carbo
HETNAM   3 BX7 xamide
FORMUL      BX7    C23 H26 I1 N7 O2 S1

RESIDUE   BX9     33
CONECT      C1     4 N2   B9   C12  H1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   C8   H3
CONECT      C6     4 C5   S7   H4   H5
CONECT      S7     2 C6   H6
CONECT      C8     4 C5   H7   H8   H9
CONECT      B9     3 C1   O10  O11
CONECT      O10    2 B9   H10
CONECT      O11    2 B9   H15
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  F18
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C12  C16  H14
CONECT      F18    1 C15
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 S7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 O10
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 O11
END   
HET    BX9             33
HETNAM     BX9 [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propan
HETNAM   2 BX9 oyl]amino]methyl]boronic acid
FORMUL      BX9    C11 H15 B1 F1 N1 O3 S1

RESIDUE   BXA      8
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   BR2  H2   H2A
CONECT      O2     2 C1   HO2
CONECT      BR2    1 C2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
END   
HET    BXA              8
HETNAM     BXA bromoacetic acid
FORMUL      BXA    C2 H3 Br1 O2

RESIDUE   BXB     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3  CL10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5  CL11
CONECT      C7     3 C1   N8   O9
CONECT      N8     3 C7   C12  HN8
CONECT      O9     1 C7
CONECT     CL10    1 C2
CONECT     CL11    1 C6
CONECT      C12    4 N8   C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  O21  H20 H20A
CONECT      O21    2 C16  C20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    BXB             32
HETNAM     BXB N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
FORMUL      BXB    C15 H11 Cl2 N1 O3

RESIDUE   BXC     80
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  CAC  CAD  HAB
CONECT      CAC    4 CAB  HAC HACA HACB
CONECT      CAD    4 CAB  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  CAI  HAG
CONECT      CAH    4 CAG  HAH HAHA HAHB
CONECT      CAI    4 CAG  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  CAN  HAL
CONECT      CAM    4 CAL  HAM HAMA HAMB
CONECT      CAN    4 CAL  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  CAS  HAQ
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT      CAS    4 CAQ  CAT  HAS HASA
CONECT      CAT    4 CAS  OAU  HAT HATA
CONECT      OAU    2 CAT  CAV
CONECT      CAV    4 OAU  OAW  CBC  HAV
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  OAZ  CBA  HAY
CONECT      OAZ    2 CAY HOAZ
CONECT      CBA    4 CAY  OBB  CBC  HBA
CONECT      OBB    2 CBA HOBB
CONECT      CBC    4 CAV  CBA  OBD  HBC
CONECT      OBD    2 CBC HOBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HOAZ    1 OAZ
CONECT      HBA    1 CBA
CONECT     HOBB    1 OBB
CONECT      HBC    1 CBC
CONECT     HOBD    1 OBD
END   
HET    BXC             80
HETNAM     BXC (3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribo
HETNAM   2 BXC pyranoside
FORMUL      BXC    C25 H50 O5

RESIDUE   BXD     78
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C68  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N65
CONECT      C10    3 C9   C11  F64
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O62  H7
CONECT      C23    4 C21  C25  N34  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    4 C25  C29  O32  O33
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      O33    1 S28
CONECT      N34    3 C23  C36  H13
CONECT      C36    4 N34  C39  H15  H16
CONECT      C39    3 C36  C40  C47
CONECT      C40    3 C39  C42  H17
CONECT      C42    3 C40  C43  C49
CONECT      C43    3 C42  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C39  C45  H20
CONECT      C49    4 C42  C50  C54  C58
CONECT      C50    4 C49  H21  H22  H23
CONECT      C54    4 C49  H24  H25  H26
CONECT      C58    4 C49  H27  H28  H29
CONECT      O62    2 C21  H30
CONECT      F64    1 C10
CONECT      N65    3 C9   H31  H32
CONECT      C68    4 C5   O71  H33  H34
CONECT      O71    2 C68  C72
CONECT      C72    4 O71  C75  H35  H36
CONECT      C75    4 C72  H37  H38  H39
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 N34
CONECT      H15    1 C36
CONECT      H16    1 C36
CONECT      H17    1 C40
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C47
CONECT      H21    1 C50
CONECT      H22    1 C50
CONECT      H23    1 C50
CONECT      H24    1 C54
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C58
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 O62
CONECT      H31    1 N65
CONECT      H32    1 N65
CONECT      H33    1 C68
CONECT      H34    1 C68
CONECT      H35    1 C72
CONECT      H36    1 C72
CONECT      H37    1 C75
CONECT      H38    1 C75
CONECT      H39    1 C75
END   
HET    BXD             78
HETNAM     BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoro
HETNAM   2 BXD propan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl
HETNAM   3 BXD )amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      BXD    C28 H38 F4 N2 O5 S1

RESIDUE   BXE     20
CONECT      NAD    2 NAB  CAE
CONECT      NAB    3 NAD  NAA  HAB
CONECT      NAA    2 NAB  NAC
CONECT      NAC    2 NAA  CAE
CONECT      CAE    3 NAD  NAC  CAF
CONECT      CAF    4 CAE  CAG  HAG  HAF
CONECT      CAG    4 CAF  CAH  HAI  HAH
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  NAK  HAJ
CONECT      NAK    4 NAJ  HAK  HAL  HAM
CONECT      HAB    1 NAB
CONECT      HAG    1 CAF
CONECT      HAF    1 CAF
CONECT      HAI    1 CAG
CONECT      HAH    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 NAK
CONECT      HAL    1 NAK
CONECT      HAM    1 NAK
END   
HET    BXE             20
HETNAM     BXE [3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
FORMUL      BXE    C4 H9 N6 O1 1+

RESIDUE   BXF     19
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   F    C3   H2
CONECT      F      1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    BXF             19
HETSYN     BXF 2-deoxy-2-fluoro-beta-D-xylose; 2-deoxy-2-fluoro-D-xylo
HETSYN   2 BXF se; 2-deoxy-2-fluoro-xylose
HETNAM     BXF 2-deoxy-2-fluoro-beta-D-xylopyranose
FORMUL      BXF    C5 H9 F1 O4

RESIDUE   BXG     37
CONECT      C10    3 C02  C09  C11
CONECT      N12    3 C13  C11  H1
CONECT      C13    3 N12  C24  C14
CONECT      C15    3 C14  C16  N22
CONECT      C17    3 C16  C18  H2
CONECT      C20    4 O19  H3   H4   H5
CONECT      C21    3 C14  C18  H6
CONECT      C24    3 C13  C23  H7
CONECT      C02    3 C10  C03  CL1
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C09  N06
CONECT      C09    3 C10  C05  H11
CONECT      C11    3 C10  N12  O25
CONECT      C14    3 C13  C15  C21
CONECT      C16    3 C15  C17  H12
CONECT      C18    3 C17  C21  O19
CONECT      C23    3 C24  N22  H13
CONECT      N06    3 C05  O07  O08
CONECT      N22    2 C15  C23
CONECT      O07    1 N06
CONECT      O08    1 N06
CONECT      O19    2 C20  C18
CONECT      O25    1 C11
CONECT      H1     1 N12
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C09
CONECT      H12    1 C16
CONECT      H13    1 C23
CONECT      CL1    1 C02
END   
HET    BXG             37
HETNAM     BXG 2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
FORMUL      BXG    C17 H12 Cl1 N3 O4

RESIDUE   BXH     19
CONECT      NAD    2 NAB  CAE
CONECT      NAB    3 NAD  NAA  HAB
CONECT      NAA    2 NAB  NAC
CONECT      NAC    2 NAA  CAE
CONECT      CAE    3 NAD  NAC  CAF
CONECT      CAF    4 CAE  CAG  HAO  HAF
CONECT      CAG    3 CAF  OAI  OAH
CONECT      OAI    1 CAG
CONECT      OAH    2 CAG  CAJ
CONECT      CAJ    4 OAH  CAK  HAJ  HAK
CONECT      CAK    4 CAJ  HAM  HAN  HAL
CONECT      HAB    1 NAB
CONECT      HAO    1 CAF
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAJ
CONECT      HAM    1 CAK
CONECT      HAN    1 CAK
CONECT      HAL    1 CAK
END   
HET    BXH             19
HETNAM     BXH ethyl 2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoate
FORMUL      BXH    C5 H8 N4 O2

RESIDUE   BXI     61
CONECT      N1     2 N2   C2
CONECT      N3     2 C8   C
CONECT      C4     4 C5   C6   C3   O
CONECT      C5     4 C4   H1   H2   H3
CONECT      C6     4 C4   H4   H5   H6
CONECT      C7     3 C1   CL   N2
CONECT      C8     3 N3   C9   H7
CONECT      C10    3 C11  C9   H8
CONECT      C13    4 C20  C12  C14  H9
CONECT      C15    4 N4   C14  H10  H11
CONECT      C17    4 C16  O1   H12  H13
CONECT      C20    4 C13  C19  H14  H15
CONECT      C21    3 C22  C12  H16
CONECT      C22    3 C21  C9   N5
CONECT      CL1    1 C11
CONECT      C11    3 C10  CL1  C12
CONECT      C12    3 C13  C21  C11
CONECT      C19    4 C20  N4   H17  H18
CONECT      N4     3 C15  C19  C16
CONECT      C16    4 C17  N4   C18  H20
CONECT      C18    4 C16  O1   H21  H22
CONECT      O1     2 C17  C18
CONECT      C14    4 C13  C15  H23  H24
CONECT      C9     3 C8   C10  C22
CONECT      N5     2 C22  C
CONECT      C      3 N3   N5   N
CONECT      N      3 C    C1   H25
CONECT      C1     3 C7   N    C2
CONECT      CL     1 C7
CONECT      N2     3 N1   C7   C3
CONECT      C2     3 N1   C1   H26
CONECT      C3     4 C4   N2   H27  H28
CONECT      O      2 C4   H29
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 N
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 O
END   
HET    BXI             61
HETNAM     BXI 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-
HETNAM   2 BXI yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylprop
HETNAM   3 BXI an-2-ol
FORMUL      BXI    C23 H28 Cl2 N6 O2

RESIDUE   BXJ     82
CONECT      C15    3 C20  N14  N16
CONECT      C18    3 C17  N19  H1
CONECT      C20    3 C15  N19  O21
CONECT      C17    4 C18  C22  N16  H2
CONECT      C22    3 C17  C23  C27
CONECT      C23    3 C22  C24  C43
CONECT      C24    3 C23  C25  N28
CONECT      C25    3 C24  C26  H3
CONECT      C26    3 C25  C27  H4
CONECT      C13    3 C12  C08  H5
CONECT      C12    3 C13  C11  H6
CONECT      C27    3 C22  C26  H7
CONECT      C29    3 C30  N28  O42
CONECT      C11    3 C12  C10  N14
CONECT      C10    3 C11  C09  H8
CONECT      C31    3 C32  C30  H9
CONECT      C32    3 C31  C33  H10
CONECT      C30    3 C29  C31  C35
CONECT      C33    3 C32  C34  N36
CONECT      C34    3 C33  C35  H11
CONECT      C01    4 C02  N06  H12  H13
CONECT      C02    4 C01  O03  H14  H15
CONECT      C04    4 C05  O03  H16  H17
CONECT      C05    4 C04  N06  H18  H19
CONECT      C07    3 C08  N06  O45
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  N44
CONECT      C35    3 C30  C34  H20
CONECT      C37    4 C38  N36  H21  H22
CONECT      C38    4 C37  C39  H23  H24
CONECT      C39    4 C38  C40  H25  H26
CONECT      C40    4 C39  C41  H27  H28
CONECT      C41    4 C40  N36  H29  H30
CONECT      C43    4 C23  H31  H32  H33
CONECT      N06    3 C01  C05  C07
CONECT      N14    3 C15  C11  H34
CONECT      N16    2 C15  C17
CONECT      N19    2 C18  C20
CONECT      N28    3 C24  C29  H35
CONECT      N36    3 C33  C37  C41
CONECT      N44    3 C09  H36  H37
CONECT      O03    2 C02  C04
CONECT      O21    1 C20
CONECT      O42    1 C29
CONECT      O45    1 C07
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C27
CONECT      H8     1 C10
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C34
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H15    1 C02
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C35
CONECT      H21    1 C37
CONECT      H22    1 C37
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C40
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C43
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 N14
CONECT      H35    1 N28
CONECT      H36    1 N44
CONECT      H37    1 N44
END   
HET    BXJ             82
HETNAM     BXJ N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]
HETNAM   2 BXJ amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4
HETNAM   3 BXJ -(piperidin-1-yl)benzamide
FORMUL      BXJ    C34 H37 N7 O4

RESIDUE   BXK     40
CONECT      OAC    2 CAO  H1
CONECT      CAO    3 OAC  OAG  CAJ
CONECT      OAG    1 CAO
CONECT      CAJ    4 CAO  CAK  H2   H3
CONECT      CAK    4 CAJ  CAU  H4   H5
CONECT      CAU    4 CAK  CAQ  OAN  H6
CONECT      CAQ    3 CAU  OAI  OAE
CONECT      OAI    2 CAQ  H7
CONECT      OAE    1 CAQ
CONECT      OAN    2 CAU  CAR
CONECT      CAR    3 OAN  OAF  N
CONECT      OAF    1 CAR
CONECT      N      3 CAR  CA   H8
CONECT      CA     4 N    C    CB   H9
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H10
CONECT      CB     4 CA   CG   H11  H12
CONECT      CG     4 CB   CD2  CD1  H13
CONECT      CD2    4 CG   H14  H15  H16
CONECT      CD1    4 CG   H17  H18  H19
CONECT      H1     1 OAC
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAU
CONECT      H7     1 OAI
CONECT      H8     1 N
CONECT      H9     1 CA
CONECT      H10    1 O
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H13    1 CG
CONECT      H14    1 CD2
CONECT      H15    1 CD2
CONECT      H16    1 CD2
CONECT      H17    1 CD1
CONECT      H18    1 CD1
CONECT      H19    1 CD1
END   
HET    BXK             40
HETNAM     BXK (2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene
HETNAM   2 BXK -pentan-2-yl]carbamoyloxy]pentanedioic acid
FORMUL      BXK    C12 H19 N1 O8

RESIDUE   BXL     48
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C5   C7   HN1
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C20  HN3 HN3A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 N2   O2   C13
CONECT      C15    3 N2   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N3   C15  C19
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BXL             48
HETNAM     BXL (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
FORMUL      BXL    C20 H23 N3 O2

RESIDUE   BXM     80
CONECT      C1     3 C11  C2   C9
CONECT      C11    3 C1   C12  C17
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  N47
CONECT      C14    3 C13  N16  O15
CONECT      C17    3 C11  N16  H2
CONECT      C2     3 C1   C3   C4
CONECT      C21    3 C23  N19  O22
CONECT      C23    3 C21  C24  C31
CONECT      C24    3 C23  C26  H3
CONECT      C26    3 C24  C28  H4
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C31  H5
CONECT      C3     4 C2   H6   H7   H8
CONECT      C31    3 C23  C29  H9
CONECT      C33    4 C28  C34  C38  C42
CONECT      C34    4 C33  H10  H11  H12
CONECT      C38    4 C33  H13  H14  H15
CONECT      C4     3 C2   C5   N19
CONECT      C42    4 C33  H16  H17  H18
CONECT      C46    3 C52  N47  N48
CONECT      C49    3 C50  N48  H19
CONECT      C5     3 C4   C7   H20
CONECT      C50    3 C49  C51  C71
CONECT      C51    3 C50  C52  H21
CONECT      C52    3 C46  C51  H22
CONECT      C60    4 N16  H23  H24  H25
CONECT      C7     3 C5   C9   H26
CONECT      C71    3 C50  N83  O72
CONECT      C81    4 C82  O86  H27  H28
CONECT      C82    4 C81  N83  H29  H30
CONECT      C84    4 C85  N83  H31  H32
CONECT      C85    4 C84  O86  H33  H34
CONECT      C9     3 C1   C7   H35
CONECT      N16    3 C14  C17  C60
CONECT      N19    3 C21  C4   H36
CONECT      N47    3 C13  C46  H37
CONECT      N48    2 C46  C49
CONECT      N83    3 C71  C82  C84
CONECT      O15    1 C14
CONECT      O22    1 C21
CONECT      O72    1 C71
CONECT      O86    2 C81  C85
CONECT      H1     1 C12
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C29
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C31
CONECT      H10    1 C34
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 C42
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C49
CONECT      H20    1 C5
CONECT      H21    1 C51
CONECT      H22    1 C52
CONECT      H23    1 C60
CONECT      H24    1 C60
CONECT      H25    1 C60
CONECT      H26    1 C7
CONECT      H27    1 C81
CONECT      H28    1 C81
CONECT      H29    1 C82
CONECT      H30    1 C82
CONECT      H31    1 C84
CONECT      H32    1 C84
CONECT      H33    1 C85
CONECT      H34    1 C85
CONECT      H35    1 C9
CONECT      H36    1 N19
CONECT      H37    1 N47
END   
HET    BXM             80
HETNAM     BXM 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-
HETNAM   2 BXM 4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin
HETNAM   3 BXM -3-yl)phenyl]benzamide
FORMUL      BXM    C34 H37 N5 O4

RESIDUE   BXN     66
CONECT      C10    4 N09  H1   H2   H3
CONECT      C15    3 C17  C14  CL1
CONECT      C17    3 C15  C18  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  N22  H7   H8
CONECT      C24    4 C23  N25  H9   H10
CONECT      C26    4 C27  N25  H11  H12
CONECT      C28    4 C27  C29  H13  H14
CONECT      C01    4 C02  H15  H16  H17
CONECT      C02    3 C01  C08  N03
CONECT      C05    4 N04  H18  H19  H20
CONECT      C06    3 C07  C08  N04
CONECT      C07    4 C06  H21  H22  H23
CONECT      C08    3 C02  C06  N09
CONECT      C14    3 C15  C32  S11
CONECT      C18    3 C17  C19  C31
CONECT      C19    4 C20  C18  H24  H25
CONECT      C23    4 C24  N22  H26  H27
CONECT      C27    4 C26  C28  H28  H29
CONECT      C29    4 C28  C30  N25  H30
CONECT      C30    4 C29  N22  H31  H32
CONECT      C31    3 C18  C32  H33
CONECT      C32    3 C14  C31  CL2
CONECT      N03    2 C02  N04
CONECT      N04    3 C05  C06  N03
CONECT      N09    3 C10  C08  S11
CONECT      N22    3 C21  C23  C30
CONECT      N25    3 C24  C26  C29
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      S11    4 C14  N09  O12  O13
CONECT      CL1    1 C15
CONECT      CL2    1 C32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C05
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C31
END   
HET    BXN             66
HETNAM     BXN 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrro
HETNAM   2 BXN lo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-m
HETNAM   3 BXN ethyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonam
HETNAM   4 BXN ide
FORMUL      BXN    C23 H33 Cl2 N5 O2 S1

RESIDUE   BXO     15
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    BXO             15
HETSYN     BXO n-Butyraldoxime
HETNAM     BXO (1Z)-butanal oxime
FORMUL      BXO    C4 H9 N1 O1

RESIDUE   BXP     37
CONECT      O1A    2 C1A HO1A
CONECT      C1A    4 O1A  C2A  O5A H1A1
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  O5A H5A1 H5A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT     HO1A    1 O1A
CONECT     H1A1    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
END   
HET    BXP             37
HETSYN     BXP XYLOBIOSE
HETNAM     BXP 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
FORMUL      BXP    C10 H18 O9

RESIDUE   BXQ     71
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C9   H1
CONECT      O7     2 C5   H2
CONECT      C9     4 C5   C12  H3   H4
CONECT      C12    3 C9   C13  C18
CONECT      C13    3 C12  C14  N69
CONECT      C14    3 C13  C15  F68
CONECT      C15    3 C14  C17  H5
CONECT      C17    3 C15  C18  C20
CONECT      C18    3 C12  C17  H6
CONECT      C20    4 C17  C23  H7   H8
CONECT      C23    4 C20  C25  C33  H9
CONECT      C25    4 C23  C27  O66  H10
CONECT      C27    4 C25  C29  N38  H11
CONECT      C29    4 C27  S32  H12  H13
CONECT      S32    4 C29  C33  O36  O37
CONECT      C33    4 C23  S32  H14  H15
CONECT      O36    1 S32
CONECT      O37    1 S32
CONECT      N38    3 C27  C40  H16
CONECT      C40    4 N38  C43  H18  H19
CONECT      C43    3 C40  C44  C51
CONECT      C44    3 C43  C46  H20
CONECT      C46    3 C44  C47  C53
CONECT      C47    3 C46  C49  H21
CONECT      C49    3 C47  C51  H22
CONECT      C51    3 C43  C49  H23
CONECT      C53    4 C46  C54  C58  C62
CONECT      C54    4 C53  H24  H25  H26
CONECT      C58    4 C53  H27  H28  H29
CONECT      C62    4 C53  H30  H31  H32
CONECT      O66    2 C25  H33
CONECT      F68    1 C14
CONECT      N69    3 C13  H34  H35
CONECT      H1     1 C5
CONECT      H2     1 O7
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 N38
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C44
CONECT      H21    1 C47
CONECT      H22    1 C49
CONECT      H23    1 C51
CONECT      H24    1 C54
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C58
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 C62
CONECT      H31    1 C62
CONECT      H32    1 C62
CONECT      H33    1 O66
CONECT      H34    1 N69
CONECT      H35    1 N69
END   
HET    BXQ             71
HETNAM     BXQ (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-
HETNAM   2 BXQ 2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]te
HETNAM   3 BXQ trahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      BXQ    C26 H34 F4 N2 O4 S1

RESIDUE   BXR     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   N8
CONECT      CL7    1 C3
CONECT      N8     3 C6   C9   N12
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C13    4 C5   C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14 HN15 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
END   
HET    BXR             25
HETNAM     BXR 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
FORMUL      BXR    C9 H10 Cl1 N5

RESIDUE   BXS     28
CONECT      C10    3 C09  C11  H1
CONECT      C15    4 C14  O16  H2   H3
CONECT      C17    3 C12  C18  O16
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H5
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C07  C18
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C17  C11  O13
CONECT      C14    4 C15  O13  H8   H9
CONECT      C18    3 C17  C09  H10
CONECT      O01    1 C02
CONECT      O03    2 C02  H11
CONECT      O05    2 C04  H12
CONECT      O08    1 C07
CONECT      O13    2 C12  C14
CONECT      O16    2 C15  C17
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H5     1 C06
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 O03
CONECT      H12    1 O05
END   
HET    BXS             28
HETNAM     BXS (2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-o
HETNAM   2 BXS xobut-2-enoic acid
FORMUL      BXS    C12 H10 O6

RESIDUE   BXT     27
CONECT      C2     4 C4   H1   H2   H3
CONECT      C4     4 C2   N3   H4   H5
CONECT      C5     4 N3   H6   H7   H8
CONECT      N      3 CA   H9   H10
CONECT      CA     4 N    C    CB   H12
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   H14  H15
CONECT      OG     2 CB   C1
CONECT      C1     3 OG   N3   O2
CONECT      N3     3 C4   C5   C1
CONECT      O2     1 C1
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H12    1 CA
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      OXT    2 C    H11
CONECT      H11    1 OXT
END   
HET    BXT             27
HETNAM     BXT (2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoi
HETNAM   2 BXT c acid
FORMUL      BXT    C7 H14 N2 O4

RESIDUE   BXU     33
CONECT      C13    3 C12  C14  H1
CONECT      C16    3 C17  C15  H2
CONECT      C17    3 C16  C12  H3
CONECT      C12    3 C13  C17  C1
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C16  C14  F18
CONECT      O4     1 C3
CONECT      C1     4 C12  N2   B9   H5
CONECT      N2     3 C1   C3   H6
CONECT      C3     3 O4   N2   C5
CONECT      C5     4 C3   C6   C8   H7
CONECT      C6     4 C5   S7   H8   H9
CONECT      S7     2 C6   H10
CONECT      C8     4 C5   H11  H12  H13
CONECT      B9     3 C1   O10  O11
CONECT      O10    2 B9   H15
CONECT      O11    2 B9   H14
CONECT      F18    1 C15
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C14
CONECT      H5     1 C1
CONECT      H6     1 N2
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 S7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 O11
CONECT      H15    1 O10
END   
HET    BXU             33
HETNAM     BXU [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propan
HETNAM   2 BXU oyl]amino]methyl]boronic acid
FORMUL      BXU    C11 H15 B1 F1 N1 O3 S1

RESIDUE   BXV     52
CONECT      F29    1 C26
CONECT      C26    4 F29  F27  F28  O25
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      O25    2 C26  C24
CONECT      C24    3 O25  C23  C30
CONECT      C23    3 C24  C22  H1
CONECT      C22    3 C23  C1   H2
CONECT      C30    3 C24  C31  H3
CONECT      C31    3 C30  C1   H4
CONECT      C1     3 C22  C31  N2
CONECT      N2     3 C1   C3   H5
CONECT      C3     3 N2   O21  N4
CONECT      O21    1 C3
CONECT      N4     3 C3   C5   H6
CONECT      C5     4 N4   C20  C6   H7
CONECT      C20    4 C5   C19  H8   H9
CONECT      C19    4 C20  C8   H10  H11
CONECT      C8     4 C19  C7   O9   H12
CONECT      C7     4 C8   C6   H13  H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C18  C11
CONECT      C18    3 C10  C17  H17
CONECT      C17    3 C18  C13  H18
CONECT      C13    3 C17  C14  C12
CONECT      C14    3 C13  O16  O15
CONECT      O16    2 C14  H19
CONECT      O15    1 C14
CONECT      C12    3 C13  C11  H20
CONECT      C11    3 C10  C12  H21
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 C30
CONECT      H4     1 C31
CONECT      H5     1 N2
CONECT      H6     1 N4
CONECT      H7     1 C5
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 O16
CONECT      H20    1 C12
CONECT      H21    1 C11
END   
HET    BXV             52
HETNAM     BXV 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}ami
HETNAM   2 BXV no)cyclohexyl]oxy}benzoic acid
FORMUL      BXV    C21 H21 F3 N2 O5

RESIDUE   BXW     21
CONECT      O19    2 C20 HO19
CONECT      C20    3 O19  C21  O22
CONECT      C21    3 C20  C23  C25
CONECT      O22    1 C20
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  C27  S31
CONECT      C27    3 C24  C26  N28
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O32
CONECT      C30    4 C29  S31  H30 H30A
CONECT      S31    2 C26  C30
CONECT      O32    1 C29
CONECT     HO19    1 O19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    BXW             21
HETNAM     BXW 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic aci
HETNAM   2 BXW d
FORMUL      BXW    C9 H7 N1 O3 S1

RESIDUE   BXX     20
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O4   O1   H1
CONECT      O4     2 C1   C4
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
CONECT      HO1    1 O1
END   
HET    BXX             20
HETSYN     BXX beta-D-arabinose; D-arabinose; arabinose
HETNAM     BXX beta-D-arabinofuranose
FORMUL      BXX    C5 H10 O5

RESIDUE   BXY     20
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O4   O1   H1
CONECT      O4     2 C4   C1
CONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    BXY             20
HETSYN     BXY alpha-D-arabinose; D-arabinose; arabinose
HETNAM     BXY alpha-D-arabinofuranose
FORMUL      BXY    C5 H10 O5

RESIDUE   BXZ     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O1
CONECT      O1     2 C6   HO1
CONECT      O2     2 C4   N1
CONECT      N1     2 O2   C7
CONECT      C7     3 C3   N1   C8
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  O3
CONECT      O3     2 C13  HO3
CONECT      O4     2 C11  HO4
CONECT      BR1    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    BXZ             27
HETNAM     BXZ 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-
HETNAM   2 BXZ diol
FORMUL      BXZ    C13 H8 Br1 N1 O4

RESIDUE   BY0     39
CONECT      C17    3 C13  C16  C18
CONECT      C14    3 C13  O15 H141
CONECT      C13    3 C17  C14  C1
CONECT      C16    3 C17  O15  C21
CONECT      C1     4 C13  C2  H011 H012
CONECT      C2     4 C1   N3   B10 H021
CONECT      N3     3 C2   C4  H031
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     4 C4   C7   C9  H061
CONECT      C7     4 C6   S8  H072 H071
CONECT      S8     2 C7  H081
CONECT      C9     4 C6  H091 H092 H093
CONECT      B10    3 C2   O11  O12
CONECT      O11    2 B10 H111
CONECT      O12    2 B10 H121
CONECT      O15    2 C14  C16
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20 H211
CONECT     H141    1 C14
CONECT     H011    1 C1
CONECT     H012    1 C1
CONECT     H021    1 C2
CONECT     H031    1 N3
CONECT     H061    1 C6
CONECT     H072    1 C7
CONECT     H071    1 C7
CONECT     H081    1 S8
CONECT     H091    1 C9
CONECT     H092    1 C9
CONECT     H093    1 C9
CONECT     H111    1 O11
CONECT     H121    1 O12
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
END   
HET    BY0             39
HETNAM     BY0 [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfany
HETNAM   2 BY0 l-propanoyl]amino]ethyl]boronic acid
FORMUL      BY0    C14 H18 B1 N1 O4 S1

RESIDUE   BY1     23
CONECT      C12    3 C13  H1   S1
CONECT      C13    3 C12  C14  H4
CONECT      C14    2 C13  N04
CONECT      N04    1 C14
CONECT      H1     1 C12
CONECT      H4     1 C13
CONECT      S1     4 C12  O2   O1   C1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H7   H8   H9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
END   
HET    BY1             23
HETSYN     BY1 BAY 11-7082
HETNAM     BY1 3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
FORMUL      BY1    C10 H9 N1 O2 S1

RESIDUE   BY2     41
CONECT      C10    4 N01  H1   H2   H3
CONECT      C11    3 N02  O01  O03
CONECT      C12    4 C13  N02  H4   H5
CONECT      C13    4 C12  H6   H7   H8
CONECT      C14    4 N02  H9   H10  H11
CONECT      C01    3 C02  C06  O02
CONECT      C02    3 C01  C03  H12
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C03  C05  O01
CONECT      C05    3 C04  C06  H14
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  N01  H15
CONECT      C08    4 C07  H16  H17  H18
CONECT      C09    4 N01  H19  H20  H21
CONECT      N01    3 C10  C07  C09
CONECT      N02    3 C11  C12  C14
CONECT      O01    2 C11  C04
CONECT      O02    2 C01  H23
CONECT      O03    1 C11
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C05
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H23    1 O02
END   
HET    BY2             41
HETNAM     BY2 [3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] 
HETNAM   2 BY2 ~{N}-ethyl-~{N}-methyl-carbamate
FORMUL      BY2    C14 H22 N2 O3

RESIDUE   BY4     22
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  N10
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  N12  H08
CONECT      C09    3 C08  N10  O11
CONECT      N10    3 C06  C09  H10
CONECT      O11    1 C09
CONECT      N12    3 C08 H121 H122
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H10    1 N10
CONECT      H08    1 C08
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    BY4             22
HETNAM     BY4 (3R)-3-azanyl-4-methyl-1,3-dihydroindol-2-one
FORMUL      BY4    C9 H10 N2 O1

RESIDUE   BY5     20
CONECT      C4     3 C5   C3   F
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   F2
CONECT      C8     3 C7   C3   F1
CONECT      C      3 O    C1   O1
CONECT      O      1 C
CONECT      C1     3 C    C2   S
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C8   C2
CONECT      F      1 C4
CONECT      F1     1 C8
CONECT      F2     1 C7
CONECT      O1     2 C    H4
CONECT      S      2 C1   H5
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 S
END   
HET    BY5             20
HETNAM     BY5 (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2
HETNAM   2 BY5 -enoic acid
FORMUL      BY5    C9 H5 F3 O2 S1

RESIDUE   BY6    199
CONECT      NA     3 C1   HNA HNAA
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3   H3A
CONECT      NB     3 C2   HNB HNBA
CONECT      ND     3 C4   HND HNDA
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HNF HNFA
CONECT      CA     4 C9   HA   HAA  HAB
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33 HOH2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HB   HBA  HBB
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HC   HCA  HCB
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38 HOH3
CONECT      CD     4 C38  HD   HDA  HDB
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H41 H41A
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  HNP  C50
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70  HNQ HNQA
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66  H66 H66A
CONECT      HNA    1 NA
CONECT     HNAA    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HNB    1 NB
CONECT     HNBA    1 NB
CONECT      HND    1 ND
CONECT     HNDA    1 ND
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HNF    1 NF
CONECT     HNFA    1 NF
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT     HOH2    1 OH2
CONECT      H31    1 C31
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H33    1 C33
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HCB    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HOH3    1 OH3
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HNM    1 NM
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT      HNQ    1 NQ
CONECT     HNQA    1 NQ
CONECT     HO66    1 O66
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      C50    4 NP   C52  H50 H50A
CONECT      C52    4 C50  C53  H75  H76
CONECT      C53    4 C52  N18  H77  H78
CONECT      N18    3 C53  C54  H79
CONECT      C54    4 N18  C55  H80  H81
CONECT      C55    4 C54  C56  H82  H83
CONECT      C56    4 C55 C571  H84  H85
CONECT     C571    4 C56  N19  H86  H87
CONECT      N19    3C571 C581  H88
CONECT     C581    4 N19 C591  H89  H90
CONECT     C591    4C581 C601  H91  H92
CONECT     C601    4C591  N20  H93  H94
CONECT      N20    3C601  H95  H96
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H75    1 C52
CONECT      H76    1 C52
CONECT      H77    1 C53
CONECT      H78    1 C53
CONECT      H79    1 N18
CONECT      H80    1 C54
CONECT      H81    1 C54
CONECT      H82    1 C55
CONECT      H83    1 C55
CONECT      H84    1 C56
CONECT      H85    1 C56
CONECT      H86    1C571
CONECT      H87    1C571
CONECT      H88    1 N19
CONECT      H89    1C581
CONECT      H90    1C581
CONECT      H91    1C591
CONECT      H92    1C591
CONECT      H93    1C601
CONECT      H94    1C601
CONECT      H95    1 N20
CONECT      H96    1 N20
END   
HET    BY6            199
HETSYN     BY6 Bleomycin A6
HETNAM     BY6 [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-ami
HETNAM   2 BY6 no-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3
HETNAM   3 BY6 -oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2
HETNAM   4 BY6 S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylami
HETNAM   5 BY6 no)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-th
HETNAM   6 BY6 iazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]
HETNAM   7 BY6 -3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imida
HETNAM   8 BY6 zol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)
HETNAM   9 BY6 oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]
HETNAM  10 BY6  carbamate
FORMUL      BY6    C60 H96 N20 O21 S2

RESIDUE   BY7     52
CONECT      F20    1 C17
CONECT      C17    4 F20  F18  F19  C13
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      C13    3 C17  C14  C12
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C21  C16
CONECT      C21    4 C15  C22  H2   H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      C23    4 C22  N24  H6   H7
CONECT      N24    3 C23  C26  C25
CONECT      C26    4 N24  H9   H10  H11
CONECT      C25    4 N24  H12  H13  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C12  C16  C09
CONECT      C16    3 C15  C11  H16
CONECT      C09    4 C11  C08  H17  H18
CONECT      C08    4 C09  C06  H19  H20
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H21  H22
CONECT      C03    3 C02  C04  H23
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H24
CONECT      C07    4 C04  H25  H26  H27
CONECT      H1     1 C14
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 N02
CONECT      H22    1 N02
CONECT      H23    1 C03
CONECT      H24    1 C05
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C07
END   
HET    BY7             52
HETNAM     BY7 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)ph
HETNAM   2 BY7 enyl}ethyl)-4-methylpyridin-2-amine
FORMUL      BY7    C20 H26 F3 N3

RESIDUE   BY8     49
CONECT      C10    4 C11  C09 H101 H102
CONECT      C11    4 C10  C09 H112 H111
CONECT      C12    3 C13  C25  C08
CONECT      C23    3 C24  C22 H231
CONECT      C24    3 C23  C14  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C24  C13  C15
CONECT      C16    3 C17  C15 H161
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H182 H181 H183
CONECT      C19    3 C24  C17  C20
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C23  C21 H221
CONECT      C25    3 C12  C26 H251
CONECT      C26    3 C25  O27  N28
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    4 C02  C05  N28 H041
CONECT      C05    4 C04  S06 H051 H052
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  C08  N28
CONECT      C08    3 C12  C07  C09
CONECT      C09    4 C10  C11  C08 H091
CONECT      C15    3 C14  C16 H151
CONECT      O27    1 C26
CONECT      N28    3 C26  C04  C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H231    1 C23
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT      H1     1 O03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H091    1 C09
CONECT     H151    1 C15
END   
HET    BY8             49
HETNAM     BY8 (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methy
HETNAM   2 BY8 l]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyri
HETNAM   3 BY8 dine-3-carboxylic acid
FORMUL      BY8    C23 H21 N1 O3 S1

RESIDUE   BY9     57
CONECT      C1     3 C2   C20  H20
CONECT      C10    3 C11  C7   C9
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C12  C16  N2
CONECT      C18    3 C11  C19  N2
CONECT      C19    3 C18  C6   N3
CONECT      C2     3 C1   C3   H1
CONECT      C20    3 C1   C5   N3
CONECT      C21    4 C22  N2   O6   H9
CONECT      C22    4 C21  C23  O3   H10
CONECT      C23    4 C22  C24  O4   H11
CONECT      C24    4 C23  C25  O5   H12
CONECT      C25    4 C24  C26  O6   H13
CONECT      C26    4 C25  O7   H14  H15
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C20  C4   C6
CONECT      C6     3 C19  C5   C7
CONECT      C7     3 C10  C6   C8
CONECT      C8     3 C7   N1   O1
CONECT      C9     3 C10  N1   O2
CONECT      N1     3 C8   C9   H4
CONECT      N2     3 C17  C18  C21
CONECT      N3     3 C19  C20  H8
CONECT      O1     1 C8
CONECT      O2     1 C9
CONECT      O3     2 C22  H22
CONECT      O4     2 C23  H16
CONECT      O5     2 C24  H18
CONECT      O6     2 C21  C25
CONECT      O7     2 C26  H23
CONECT      H20    1 C1
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H21    1 C16
CONECT      H1     1 C2
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H8     1 N3
CONECT      H22    1 O3
CONECT      H16    1 O4
CONECT      H18    1 O5
CONECT      H23    1 O7
END   
HET    BY9             57
HETSYN     BY9 rebeccamycin analogue
HETNAM     BY9 12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]
HETNAM   2 BY9 pyrrolo[3,4-c]carbazole-5,7(6H)-dione
FORMUL      BY9    C26 H21 N3 O7

RESIDUE   BYA     25
CONECT      C2     3 C4   O3   O1
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C9   O8
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O8     1 C7
CONECT      O3     2 C2   HO3
CONECT      O1     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO3    1 O3
END   
HET    BYA             25
HETNAM     BYA N-(phenylcarbonyl)-beta-alanine
FORMUL      BYA    C10 H11 N1 O3

RESIDUE   BYB     47
CONECT      C1     3 C2   C4   F23
CONECT      C2     3 C1   N3   H1
CONECT      C4     3 C1   C5   H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N3   N7
CONECT      N3     2 C2   C6
CONECT      N7     3 C6   N8   H3
CONECT      N8     2 N7   C9
CONECT      C9     3 C5   N8   C10
CONECT      C10    3 C9   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C12  C14  F24
CONECT      C14    3 C13  N15  H4
CONECT      N15    2 C10  C14
CONECT      N16    3 C12  C17  H5
CONECT      C17    4 N16  C18  C22  H6
CONECT      C18    4 C17  C19  C28  H7
CONECT      C19    4 C18  C20  H8   H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  C22  C29  H12
CONECT      C22    4 C17  C21  C25  H13
CONECT      F23    1 C1
CONECT      F24    1 C13
CONECT      C25    3 C22  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H14
CONECT      C28    4 C18  C29  H15  H16
CONECT      C29    4 C21  C28  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 N7
CONECT      H4     1 C14
CONECT      H5     1 N16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 O27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
END   
HET    BYB             47
HETNAM     BYB (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyra
HETNAM   2 BYB zolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.
HETNAM   3 BYB 2.2]octane-2-carboxylic acid
FORMUL      BYB    C19 H18 F2 N6 O2

RESIDUE   BYC     96
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5D
CONECT      C1B    3 S1P  C2B  O57
CONECT      C1D    4 C2D  O4D  N9A  H1D
CONECT      S1P    2 C1B  C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5M  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      N4P    3 C3P  C5P HN4P
CONECT      O57    1 C1B
CONECT      O5A    1 P2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P1A  C5D
CONECT      C5M    3 C4A  C6A  N7A
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5M  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5M  C8A
CONECT      O7A    2 P3D HO7A
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3D
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1D  C4A  C8A
CONECT      O9A    2 P3D HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3D    1 C3D
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6B    1 C6B
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7B    1 C7B
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    BYC             96
HETNAM     BYC benzoyl coenzyme A
FORMUL      BYC    C28 H40 N7 O17 P3 S1

RESIDUE   BYD     22
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  CAK
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  NAI  OAH
CONECT      CAK    3 CAC  NAL  OAM
CONECT      NAI    3 CAG  OAJ  HAI
CONECT      NAL    3 CAK  OAN  HAL
CONECT      OAH    1 CAG
CONECT      OAJ    2 NAI  HAJ
CONECT      OAM    1 CAK
CONECT      OAN    2 NAL  HAN
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAI    1 NAI
CONECT      HAL    1 NAL
CONECT      HAJ    1 OAJ
CONECT      HAN    1 OAN
END   
HET    BYD             22
HETNAM     BYD N,N'-dihydroxybenzene-1,4-dicarboxamide
FORMUL      BYD    C8 H8 N2 O4

RESIDUE   BYE     36
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      F5     1 C21
CONECT      C6     3 C5   C7   H4
CONECT      F6     1 C21
CONECT      C7     3 C2   C6   N8
CONECT      F7     1 C21
CONECT      N8     3 C7   N9   C11
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H5
CONECT      C11    3 N8   C12  N13
CONECT      C12    3 C10  C11  C16
CONECT      N13    3 C11  C14  H6
CONECT      C14    3 N13  N15  C18
CONECT      N15    2 C14  C16
CONECT      C16    3 C12  N15  O17
CONECT      O17    1 C16
CONECT      C18    4 C14  C19  H7   H8
CONECT      C19    4 C18  C20  C21  H9
CONECT      C20    4 C19  H10  H11  H12
CONECT      C21    4 F5   F6   F7   C19
CONECT      CL1    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 N13
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
END   
HET    BYE             36
HETNAM     BYE 1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylprop
HETNAM   2 BYE yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      BYE    C15 H12 Cl1 F3 N4 O1

RESIDUE   BYG     72
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1 HN1A
CONECT      S1     2 CE6  CF4
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      CI     3 CL   NA1  CF7
CONECT      CL     3 CI   NA3  CF4
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      NA1    2 CI   OA2
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      OA2    2 NA1  NA3
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      NA3    2 CL   OA2
CONECT      OA3    1 NA4
CONECT      NA4    3 OA3  OA4  CF7
CONECT      OA4    1 NA4
CONECT      OA5    2 CE1 HOA5
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      CE1    4 OA5  CE2  HE1 HE1A
CONECT      OE1    1 CD1
CONECT      CE2    4 CE1  CE3  HE2 HE2A
CONECT      CE3    4 CE2  CE4  HE3 HE3A
CONECT      CE4    4 CE3  CE5  HE4 HE4A
CONECT      CE5    4 CE4  CE6  HE5 HE5A
CONECT      CE6    4 S1   CE5  HE6 HE6A
CONECT      CF4    4 S1   CL   CF5  SG2
CONECT      CF5    4 CF4  CF6  HF5 HF5A
CONECT      CF6    3 CF5  CF7  HF6
CONECT      CF7    3 CI   NA4  CF6
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 CB2  CF4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT     HOA5    1 OA5
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HE3    1 CE3
CONECT     HE3A    1 CE3
CONECT      HE4    1 CE4
CONECT     HE4A    1 CE4
CONECT      HE5    1 CE5
CONECT     HE5A    1 CE5
CONECT      HE6    1 CE6
CONECT     HE6A    1 CE6
CONECT      HF5    1 CF5
CONECT     HF5A    1 CF5
CONECT      HF6    1 CF6
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HO11    1 O11
CONECT     HO32    1 O32
END   
HET    BYG             72
HETNAM     BYG L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7
HETNAM   2 BYG -nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteiny
HETNAM   3 BYG lglycine
FORMUL      BYG    C22 H32 N6 O10 S2

RESIDUE   BYH     39
CONECT      CAA    4 NAV  HAA HAAA HAAB
CONECT      SAB    1 CAQ
CONECT      CAC    3 CAD  CAG  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAC  CAR  HAG
CONECT      CAH    3 CAD  CAS  HAH
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAJ    3 CAF  CAU  HAJ
CONECT      CAK    4 CAL  SAO  HAK HAKA
CONECT      CAL    4 CAK  NAW  HAL HALA
CONECT      NAM    3 CAP  CAR HNAM
CONECT      NAN    2 CAP  CAS
CONECT      SAO    2 CAK  CAP
CONECT      CAP    3 NAM  NAN  SAO
CONECT      CAQ    3 SAB  NAV  NAW
CONECT      CAR    3 CAG  NAM  CAS
CONECT      CAS    3 CAH  NAN  CAR
CONECT      CAT    3 CAI  CAU  NAV
CONECT      CAU    3 CAJ  CAT  NAW
CONECT      NAV    3 CAA  CAQ  CAT
CONECT      NAW    3 CAL  CAQ  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
END   
HET    BYH             39
HETNAM     BYH 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-
HETNAM   2 BYH dihydro-2H-benzimidazole-2-thione
FORMUL      BYH    C17 H16 N4 S2

RESIDUE   BYI    128
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C12  N17  O16
CONECT      C20    4 C21  C19  C38  N41
CONECT      C21    4 C20  C22  C18  H3
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25  O36
CONECT      C26    3 C25  C27  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C01  C03  C04  O05
CONECT      C03    4 C02  H8   H9   H10
CONECT      C04    4 C02  H11  H12  H13
CONECT      C06    3 N08  O05  O07
CONECT      C09    3 C10  C14  N08
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C09  H15
CONECT      C18    4 C21  C19  C74  N17
CONECT      C19    4 C20  C18  C58  H16
CONECT      C23    3 C22  C24  H17
CONECT      C25    3 C24  C26  O28
CONECT      C27    3 C22  C26  H18
CONECT      C29    3 C31  O28  O30
CONECT      C31    3 C29  C32  S35
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  S35  H21
CONECT      C37    4 O36  H22  H23  H24
CONECT      C38    3 C20  O39  O40
CONECT      C42    3 C44  N41  O43
CONECT      C44    3 C42  C45  C49
CONECT      C45    3 C44  C46  H25
CONECT      C46    3 C45  C47  H26
CONECT      C47    3 C46  C48  N50
CONECT      C48    3 C47  C49  H27
CONECT      C49    3 C44  C48  H28
CONECT      C51    3 N50  O52  O53
CONECT      C54    4 C55  C56  C57  O53
CONECT      C55    4 C54  H29  H30  H31
CONECT      C56    4 C54  H32  H33  H34
CONECT      C57    4 C54  H35  H36  H37
CONECT      C58    3 C19  C59  C63
CONECT      C59    3 C58  C60  H38
CONECT      C60    3 C59  C61  O72
CONECT      C61    3 C60  C62  O64
CONECT      C62    3 C61  C63  H39
CONECT      C63    3 C58  C62  H40
CONECT      C65    3 C67  O64  O66
CONECT      C67    3 C65  C68  S71
CONECT      C68    3 C67  C69  H41
CONECT      C69    3 C68  C70  H42
CONECT      C70    3 C69  S71  H43
CONECT      C73    4 O72  H44  H45  H46
CONECT      C74    3 C18  O75  O76
CONECT      N08    3 C06  C09  H47
CONECT      N17    3 C15  C18  H48
CONECT      N41    3 C20  C42  H49
CONECT      N50    3 C47  C51  H50
CONECT      O05    2 C02  C06
CONECT      O07    1 C06
CONECT      O16    1 C15
CONECT      O28    2 C25  C29
CONECT      O30    1 C29
CONECT      O36    2 C24  C37
CONECT      O39    1 C38
CONECT      O40    2 C38  H51
CONECT      O43    1 C42
CONECT      O52    1 C51
CONECT      O53    2 C51  C54
CONECT      O64    2 C61  C65
CONECT      O66    1 C65
CONECT      O72    2 C60  C73
CONECT      O75    1 C74
CONECT      O76    2 C74  H52
CONECT      S35    2 C31  C34
CONECT      S71    2 C67  C70
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C45
CONECT      H26    1 C46
CONECT      H27    1 C48
CONECT      H28    1 C49
CONECT      H29    1 C55
CONECT      H30    1 C55
CONECT      H31    1 C55
CONECT      H32    1 C56
CONECT      H33    1 C56
CONECT      H34    1 C56
CONECT      H35    1 C57
CONECT      H36    1 C57
CONECT      H37    1 C57
CONECT      H38    1 C59
CONECT      H39    1 C62
CONECT      H40    1 C63
CONECT      H41    1 C68
CONECT      H42    1 C69
CONECT      H43    1 C70
CONECT      H44    1 C73
CONECT      H45    1 C73
CONECT      H46    1 C73
CONECT      H47    1 N08
CONECT      H48    1 N17
CONECT      H49    1 N41
CONECT      H50    1 N50
CONECT      H51    1 O40
CONECT      H52    1 O76
END   
HET    BYI            128
HETNAM     BYI 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,
HETNAM   2 BYI 3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]
HETNAM   3 BYI carbonylamino]cyclobutane-1,3-dicarboxylic acid
FORMUL      BYI    C54 H52 N4 O16 S2

RESIDUE   BYJ     46
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C07    4 C04  H5   H6   H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C09  H8   H9
CONECT      C09    4 C08  C11  H10  H11
CONECT      C11    3 C09  C16  C12
CONECT      C16    3 C11  C15  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C16  C14  C17
CONECT      C17    4 C15  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C18  N20  H20  H21
CONECT      N20    3 C19  C21  H22
CONECT      C21    4 N20  H24  H25  H26
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C16
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
END   
HET    BYJ             46
HETNAM     BYJ 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)py
HETNAM   2 BYJ ridin-2-amine
FORMUL      BYJ    C18 H25 N3

RESIDUE   BYK     48
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  N27 H041
CONECT      C05    4 C04  S06 H052 H051
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  C08  N27
CONECT      C08    3 C07  N09  C12
CONECT      N09    4 C08  C10  C11 H091
CONECT      C10    4 N09 H102 H101 H103
CONECT      C11    4 N09 H112 H113 H111
CONECT      C12    3 C08  C13  C24
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C14  C18  C22
CONECT      C24    3 C12  C25 H241
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C04  C07  C25
CONECT      H1     1 O01
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H103    1 C10
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H091    1 N09
END   
HET    BYK             48
HETNAM     BYK [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanyl
HETNAM   2 BYK idene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dim
HETNAM   3 BYK ethyl-azanium
FORMUL      BYK    C21 H21 N2 O3 S1 1+

RESIDUE   BYL     65
CONECT     CL01    1 C02
CONECT      C02    3CL01  C03  C23
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  C21
CONECT      C05    3 C04  N06  H2
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  N20
CONECT      N08    3 C07  C09  H3
CONECT      C09    3 N08  C10  C19
CONECT      C10    3 C09  C11  N12
CONECT      C11    4 C10  H4   H5   H6
CONECT      N12    3 C10  C13  N18
CONECT      C13    4 N12  C14  C17  H7
CONECT      C14    4 C13  F15  F16  C17
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C13  C14  H8   H9
CONECT      N18    2 N12  C19
CONECT      C19    3 C09  N18  H10
CONECT      N20    2 C07  C21
CONECT      C21    3 C04  N20  C22
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C02  C22  C24
CONECT      C24    4 C23  C25  C36  H12
CONECT      C25    4 C24  C26  H13  H14
CONECT      C26    4 C25  N27  H15  H16
CONECT      N27    3 C26  C28  C35
CONECT      C28    4 N27  C29  C30  C33
CONECT      C29    4 C28  H18  H19  H20
CONECT      C30    4 C28  O31  H21  H22
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H23  H24
CONECT      C33    4 C28  C32  O34  H25
CONECT      O34    2 C33  H26
CONECT      C35    4 N27  C36  H27  H28
CONECT      C36    4 C24  C35  H29  H30
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 N08
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 O34
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C36
END   
HET    BYL             65
HETNAM     BYL (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopro
HETNAM   2 BYL pyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]pip
HETNAM   3 BYL eridin-1-yl}-4-methyloxolan-3-ol
FORMUL      BYL    C25 H29 Cl1 F2 N6 O2

RESIDUE   BYM     24
CONECT      C1     3 N2   C5   O7
CONECT      C3     3 N2   S4   O6
CONECT      C8     3 C9   C11  O10
CONECT      C9     3 C8   C13  O12
CONECT      C11    3 C8   C15  H11
CONECT      C13    3 C9   C16  H13
CONECT      C14    4 O10  O12  F17  F19
CONECT      C15    3 C11  C16  C18
CONECT      C16    3 C13  C15  H16
CONECT      N2     3 C1   C3   HN2
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C18
CONECT      O6     1 C3
CONECT      O7     1 C1
CONECT      O10    2 C8   C14
CONECT      O12    2 C9   C14
CONECT      F17    1 C14
CONECT      C18    3 C15  C5   H18
CONECT      F19    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
END   
HET    BYM             24
HETNAM     BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1
HETNAM   2 BYM ,3-THIAZOLIDINE-2,4-DIONE
FORMUL      BYM    C11 H5 F2 N1 O4 S1

RESIDUE   BYN     68
CONECT      C1     3 N1   N2   O1
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C3   O3
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   N2   N4
CONECT      N2     2 C1   C4
CONECT      N3     3 C3   C5   C11
CONECT      C5     3 N3   C6   C7
CONECT      C6     3 C5   N4   C10
CONECT      N4     3 C4   C6   C18
CONECT      C7     3 C5   C8   C13
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C6   C9   H3
CONECT      C11    4 N3   C12  O2   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C7   C12  C16  C17
CONECT      O1     2 C1   H2
CONECT      C14    4 C9   H7   H8   H9
CONECT      C15    4 C8   H10  H11  H12
CONECT      O2     2 C11  H13
CONECT      C16    4 C13  H14  H15  H16
CONECT      C17    4 C13  H17  H18  H19
CONECT      C18    4 N4   C19  H20  H21
CONECT      O3     1 C2
CONECT      C19    4 C18  C20  O4   H22
CONECT      C20    4 C19  C21  O5   H23
CONECT      C21    4 C20  C22  O6   H24
CONECT      C22    4 C21  O7   H25  H26
CONECT      O4     2 C19  H27
CONECT      O5     2 C20  H28
CONECT      O6     2 C21  H29
CONECT      O7     2 C22  P1
CONECT      P1     4 O7   O8   O9   O10
CONECT      O8     1 P1
CONECT      O9     2 P1   H30
CONECT      O10    2 P1   H31
CONECT      H1     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 O2
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 O4
CONECT      H28    1 O5
CONECT      H29    1 O6
xxCONECT      H30    1 O9
xxCONECT      H31    1 O10
CONECT      H2     1 O1
END   
HET    BYN             68
HETNAM     BYN hydroxylated prenyl-FMN
FORMUL      BYN    C22 H31 N4 O10 P1

RESIDUE   BYO     50
CONECT      C1     4 C2   C10  C21  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H4
CONECT      C4     4 C3   C5   C9   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C22  H13
CONECT      C9     4 C4   C8   C10  H14
CONECT      C10    4 C1   C9   C11  C14
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N1   H15
CONECT      C14    3 C10  N1   O2
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C1   H21  H22  H23
CONECT      C22    4 C8   H24  H25  H26
CONECT      N1     3 C13  C14  H27
CONECT      O1     1 C11
CONECT      O2     1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 N1
END   
HET    BYO             50
HETNAM     BYO (3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimet
HETNAM   2 BYO hyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~
HETNAM   3 BYO {a}-hexahydro-1~{H}-naphthalene]-2,4-dione
FORMUL      BYO    C22 H25 N1 O2

RESIDUE   BYP     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   BR
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT      BR     1 C3
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    BYP             53
HETNAM     BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO
HETNAM   2 BYP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BYP    C21 H24 Br1 N5 O2

RESIDUE   BYR     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  BR   CZ
CONECT      BR     1 CE2
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HXT    1 OXT
END   
HET    BYR             24
HETNAM     BYR 3-bromo-L-tyrosine
FORMUL      BYR    C9 H10 Br1 N1 O3

RESIDUE   BYS     43
CONECT      C1     4 C2   C5   C12 HC11
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2  HXT1
CONECT      C5     4 C1   C6  HC51 HC52
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   C10 HC91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10 H111
CONECT      C12    4 C1   C13  C16 H121
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HXT2
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  O20  C23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    3 C19  O22  C24
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C17  C24 H251
CONECT     HC11    1 C1
CONECT     HXT1    1 O4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     HXT2    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
END   
HET    BYS             43
HETNAM     BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
FORMUL      BYS    C19 H18 O6

RESIDUE   BYT     53
CONECT      N01    3 C02  H1   H2
CONECT      C02    4 N01  C03  C23  H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  N07  H11  H12
CONECT      N07    3 C06  C08  H13
CONECT      C08    3 N07  O09  C10
CONECT      O09    1 C08
CONECT      C10    4 C08  C11  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  S15  C22  H22
CONECT      S15    2 C14  C16
CONECT      C16    4 S15  C17  H23  H24
CONECT      C17    4 C16  N18  C22  H25
CONECT      N18    3 C17  C19  H26
CONECT      C19    3 N18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H27
CONECT      C22    4 C14  C17  N21  H28
CONECT      C23    3 C02  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H29
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 N07
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 N18
CONECT      H27    1 N21
CONECT      H28    1 C22
CONECT      H29    1 O25
END   
HET    BYT             53
HETSYN     BYT N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]im
HETSYN   2 BYT idazol-4-yl]pentanoyl}-L-lysine
HETNAM     BYT Biocytin
FORMUL      BYT    C16 H28 N4 O4 S1

RESIDUE   BYU     62
CONECT      C4     3 C5   N3   CAD
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   NAS
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAX    3 CAW  H2   H3
CONECT      CAW    3 CAX  CAV  H5
CONECT      CAV    3 CAW  OAY  NAU
CONECT      OAY    1 CAV
CONECT      NAU    3 CAV  CAN  H7
CONECT      CAN    3 NAU  CAO  CAM
CONECT      CAO    3 CAN  CAP  H8
CONECT      CAP    3 CAO  CAQ  H9
CONECT      CAQ    3 CAP  CAR  H10
CONECT      CAR    3 CAQ  CAT  CAM
CONECT      CAT    4 CAR  H11  H12  H13
CONECT      CAM    3 CAN  CAR  NAS
CONECT      NAS    3 C6   CAM  H14
CONECT      C2     3 N1   N3   H15
CONECT      CAD    3 C4   CAE  CAC
CONECT      CAE    3 CAD  CAF  H16
CONECT      CAF    3 CAE  CAA  H17
CONECT      CAA    3 CAF  NAB  H18
CONECT      NAB    2 CAA  CAC
CONECT      CAC    3 CAD  NAB  NBF
CONECT      NBF    3 CAC  CBE  H19
CONECT      CBE    3 NBF  CAZ  CBD
CONECT      CAZ    3 CBE  CLH  CBA
CONECT      CLH    1 CAZ
CONECT      CBD    3 CBE  CLG  CBC
CONECT      CLG    1 CBD
CONECT      CBC    3 CBD  OBK  CBB
CONECT      OBK    2 CBC  CBL
CONECT      CBL    4 OBK  H20  H21  H22
CONECT      CBB    3 CBC  CBA  H23
CONECT      CBA    3 CAZ  CBB  OBI
CONECT      OBI    2 CBA  CBJ
CONECT      CBJ    4 OBI  H24  H25  H26
CONECT      H1     1 C5
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H5     1 CAW
CONECT      H7     1 NAU
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 NAS
CONECT      H15    1 C2
CONECT      H16    1 CAE
CONECT      H17    1 CAF
CONECT      H18    1 CAA
CONECT      H19    1 NBF
CONECT      H20    1 CBL
CONECT      H21    1 CBL
CONECT      H22    1 CBL
CONECT      H23    1 CBB
CONECT      H24    1 CBJ
CONECT      H25    1 CBJ
CONECT      H26    1 CBJ
END   
HET    BYU             62
HETNAM     BYU N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]a
HETNAM   2 BYU mino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl
HETNAM   3 BYU ]prop-2-enamide
FORMUL      BYU    C27 H24 Cl2 N6 O3

RESIDUE   BYV     47
CONECT      N17    1 C17
CONECT      C17    2 N17  C13
CONECT      C13    3 C17  C14  C12
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  C18  C16
CONECT      C18    4 C15  C19  H2   H3
CONECT      C19    4 C18  C20  H4   H5
CONECT      C20    4 C19  N21  H6   H7
CONECT      N21    3 C20  C22  H8
CONECT      C22    4 N21  H10  H11  H12
CONECT      C12    3 C13  C11  H13
CONECT      C11    3 C12  C16  C09
CONECT      C16    3 C15  C11  H14
CONECT      C09    4 C11  C08  H15  H16
CONECT      C08    4 C09  C06  H17  H18
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H19  H20
CONECT      C03    3 C02  C04  H21
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H22
CONECT      C07    4 C04  H23  H24  H25
CONECT      H1     1 C14
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 N21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 N02
CONECT      H20    1 N02
CONECT      H21    1 C03
CONECT      H22    1 C05
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C07
END   
HET    BYV             47
HETNAM     BYV 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methyla
HETNAM   2 BYV mino)propyl]benzonitrile
FORMUL      BYV    C19 H24 N4

RESIDUE   BYX     28
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04 H031
CONECT      O04    2 N03  H1
CONECT      C05    4 C02  C06 H051 H052
CONECT      C06    3 C05  C07  C16
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10  C15
CONECT      C10    4 C09  C11 H102 H101
CONECT      C11    3 C10  N12  O14
CONECT      N12    3 C11  O13 H121
CONECT      O13    2 N12  H2
CONECT      O14    1 C11
CONECT      C15    3 C09  C16 H151
CONECT      C16    3 C06  C15 H161
CONECT     H031    1 N03
CONECT      H1     1 O04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT      H2     1 O13
CONECT     H151    1 C15
CONECT     H161    1 C16
END   
HET    BYX             28
HETNAM     BYX 2,2'-(1,4-phenylene)bis(N-hydroxyacetamide)
FORMUL      BYX    C10 H12 N2 O4

RESIDUE   BYY     32
CONECT      O3     1 C3
CONECT      C3     3 O3   N1   N2
CONECT      N1     3 C3   C5   H1
CONECT      N2     3 C3   C4   H2
CONECT      C4     4 N2   C5   C2   H3
CONECT      C5     4 N1   C4   C6   H4
CONECT      C6     4 C5   SE1  H5   H6
CONECT      SE1    2 C6   C2
CONECT      C2     4 C4   SE1  C7   H7
CONECT      C7     4 C2   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    3 C10  O11  O12
CONECT      O11    2 C11  H16
CONECT      O12    1 C11
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C2
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 O11
END   
HET    BYY             32
HETSYN     BYY selenobiotin
HETNAM     BYY 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imi
HETNAM   2 BYY dazol-4-yl]pentanoic acid
FORMUL      BYY    C10 H16 N2 O3 Se1

RESIDUE   BYZ      9
CONECT      BR4    1 C4
CONECT      C4     3 BR4  C5   C3
CONECT      C5     3 C4   N1   H1
CONECT      N1     3 C5   N2   H2
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   H3
CONECT      H1     1 C5
CONECT      H2     1 N1
CONECT      H3     1 C3
END   
HET    BYZ              9
HETNAM     BYZ 4-bromo-1H-pyrazole
FORMUL      BYZ    C3 H3 Br1 N2

RESIDUE   BZ0     41
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAX    3 CAW  CBA  HAX
CONECT      CBA    3 CAX  CAZ  HBA
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAV    3 CAW  CAY  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CA0  HAG
CONECT      OAC    1 CA0
CONECT      CA0    3 NAG  OAC  CAT
CONECT      CAT    3 CA0  CAS  CAK
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAI  HAR
CONECT      CAI    3 CAR  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAT  CAJ  HAK
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT      HAG    1 NAG
CONECT      HAS    1 CAS
CONECT      HAK    1 CAK
CONECT      HAR    1 CAR
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    BZ0             41
HETNAM     BZ0 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 BZ0 in-5-yl)benzamide
FORMUL      BZ0    C18 H16 N4 O3

RESIDUE   BZ1     44
CONECT      C3     4 C4   C2   H31  H32
CONECT      C9     3 C10  C11  C8
CONECT      C10    3 C9   S2   S3
CONECT      C11    4 C9   C12  N1   H11
CONECT      C12    4 C11  N3  H121 H122
CONECT      S1     4 N2   O3   O4   C7
CONECT      C4     4 C3   O1   H41  H42
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C5   N1   H61  H62
CONECT      S2     2 C10  C7
CONECT      N2     3 S1  HN21 HN22
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C7     3 S1   S2   C8
CONECT      C8     3 C9   C7   H8
CONECT      S3     4 C10  O2   O5   N3
CONECT      O2     1 S3
CONECT      O5     1 S3
CONECT      N3     3 C12  S3   C2
CONECT      N1     3 C11  C6   HN1
CONECT      C2     4 C3   N3   H21  H22
CONECT      O1     2 C4   C1
CONECT      C1     4 O1  H11A  H12  H13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BZ1             44
HETSYN     BZ1 Brinzolamide
HETNAM     BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIEN
HETNAM   2 BZ1 O[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      BZ1    C12 H21 N3 O5 S3

RESIDUE   BZ2     18
CONECT      OAA    2 CAI HOAA
CONECT      OAB    1 CAI
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAK  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      OAH    2 CAJ  CAL
CONECT      CAI    3 OAA  OAB  CAJ
CONECT      CAJ    3 CAG  OAH  CAI
CONECT      CAK    3 CAE  CAG  CAL
CONECT      CAL    3 CAF  OAH  CAK
CONECT     HOAA    1 OAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    BZ2             18
HETNAM     BZ2 1-benzofuran-2-carboxylic acid
FORMUL      BZ2    C9 H6 O3

RESIDUE   BZ3     20
CONECT      CAA    4 OAH  HAA HAAA HAAB
CONECT      CAB    3 CAD  NAG  HAB
CONECT      CAC    3 CAE  CAI  HAC
CONECT      CAD    3 CAB  CAJ  HAD
CONECT      CAE    3 CAC  CAK  HAE
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      NAG    3 CAB  CAK HNAG
CONECT      OAH    2 CAA  CAI
CONECT      CAI    3 CAC  CAF  OAH
CONECT      CAJ    3 CAD  CAF  CAK
CONECT      CAK    3 CAE  NAG  CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAG    1 NAG
END   
HET    BZ3             20
HETNAM     BZ3 5-methoxy-1H-indole
FORMUL      BZ3    C9 H9 N1 O1

RESIDUE   BZ4     73
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      N3     3 C15 H322 H321
CONECT      C4     3 C3   C5   O1
CONECT      N5     3 C18  C19  C20
CONECT      C6     3 C1   C5   H6
CONECT      C8     4 C1   N1   H81  H82
CONECT      C9     4 C12  N1   H92  H91
CONECT      C10    3 C11  N1   O3
CONECT      C11    3 C10  C16  N4
CONECT      C12    3 C9   N2   O4
CONECT      C13    3 C14  C15  N2
CONECT      C14    3 C13  O4   H14
CONECT      C15    3 N3   C13  O5
CONECT      C16    3 C11  O6   H16
CONECT      C17    3 C18  N4   O6
CONECT      C18    4 N5   C17 H181 H182
CONECT      C19    3 N5   C27  O7
CONECT      C20    4 N5   C24 H202 H201
CONECT      C21    3 C22  C26  O9
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C20  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  O10
CONECT      C27    3 C19  C29  N6
CONECT      C28    3 C30  N6   O8
CONECT      C29    3 C27  O8   H29
CONECT      C3     3 C2   C4   O2
CONECT      C30    4 C28  CL1 H301 H302
CONECT      C31    4 O10  O9  H312 H311
CONECT      C5     3 C4   C6   H5
CONECT      C7     4 O1   O2   H72  H71
CONECT      N1     3 C8   C9   C10
CONECT      N2     2 C12  C13
CONECT      N4     2 C11  C17
CONECT      N6     2 C27  C28
CONECT      O1     2 C4   C7
CONECT      O10    2 C26  C31
CONECT      O2     2 C3   C7
CONECT      O3     1 C10
CONECT      O4     2 C12  C14
CONECT      O5     1 C15
CONECT      O6     2 C16  C17
CONECT      O7     1 C19
CONECT      O8     2 C28  C29
CONECT      O9     2 C21  C31
CONECT      CL1    1 C30
CONECT      H2     1 C2
CONECT     H322    1 N3
CONECT     H321    1 N3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H5     1 C5
CONECT      H72    1 C7
CONECT      H71    1 C7
END   
HET    BZ4             73
HETNAM     BZ4 N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzod
HETNAM   2 BZ4 ioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbo
HETNAM   3 BZ4 nyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methy
HETNAM   4 BZ4 l]-1,3-oxazole-4-carboxamide
FORMUL      BZ4    C31 H25 Cl1 N6 O10

RESIDUE   BZ5     39
CONECT      CAK    3 CAT  CAS  HAK
CONECT      CAT    3 CAK  CAI  CAU
CONECT      CAI    3 CAT  CAH  HAI
CONECT      CAH    3 CAI  CAR  CAA
CONECT      CAR    3 CAH  CAJ  HAR
CONECT      CAJ    3 CAR  CAU  HAJ
CONECT      CAU    3 CAT  CAJ  SAO
CONECT      SAO    2 CAU  CAS
CONECT      CAS    3 CAK  SAO  HAS
CONECT      OAN    1 CAQ
CONECT      CAQ    3 OAN  CA0  CAW
CONECT      CAX    4 CAP  CA0  OAF  CAM
CONECT      CAP    3 CAX  OAC  OAB
CONECT      CA0    4 CAQ  CAX  CAA  HA0
CONECT      OAC    1 CAP
CONECT      OAB    2 CAP  HAB
CONECT      OAF    2 CAX  HAF
CONECT      CAM    4 CAX  CAV HAM1 HAM2
CONECT      CAV    4 CAM  OAD  CAW  HAV
CONECT      OAD    2 CAV  HAD
CONECT      CAW    4 CAQ  CAV  OAE  HAW
CONECT      OAE    2 CAW  HAE
CONECT      CAA    4 CAH  CA0 HAA1 HAA2
CONECT      HAK    1 CAK
CONECT      HAS    1 CAS
CONECT      HAI    1 CAI
CONECT      HAR    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HA0    1 CA0
CONECT      HAW    1 CAW
CONECT      HAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAB    1 OAB
CONECT      HAV    1 CAV
CONECT      HAD    1 OAD
CONECT      HAE    1 OAE
END   
HET    BZ5             39
HETNAM     BZ5 (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-tri
HETNAM   2 BZ5 hydroxy-3-oxocyclohexane-1-carboxylic acid
FORMUL      BZ5    C16 H16 O6 S1

RESIDUE   BZ6     43
CONECT      C01    4 O02  H1   H2   H3
CONECT      C03    3 C04  C25  O02
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C24
CONECT      C07    3 C06  C17  N08
CONECT      C10    3 C11  C15  N09
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C10  C14  H10
CONECT      C16    3 C17  N09  H11
CONECT      C17    3 C07  C16  C18
CONECT      C18    4 C17  N19  H12  H13
CONECT      C20    3 C21  N19  H14
CONECT      C21    3 C20  N22  H15
CONECT      C23    3 N19  N22  H16
CONECT      C24    3 C06  C25  H17
CONECT      C25    3 C03  C24  H18
CONECT      N08    2 C07  N09
CONECT      N09    3 C10  C16  N08
CONECT      N19    3 C18  C20  C23
CONECT      N22    2 C21  C23
CONECT      O02    2 C01  C03
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
END   
HET    BZ6             43
HETNAM     BZ6 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-py
HETNAM   2 BZ6 razole
FORMUL      BZ6    C20 H18 N4 O1

RESIDUE   BZ7     78
CONECT      N      3 CA   CAI  H1
CONECT      CA     4 N    C    CB   H2
CONECT      CAA    3 CAB  CAF  H3
CONECT      CAB    3 CAA  CAC  H4
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAA  CAE  H7
CONECT      CAG    4 CAC  CAH  H8   H9
CONECT      CAH    4 CAG  CAI  H10  H11
CONECT      CAI    3 N    CAH  OAK
CONECT      CAS    4 CAT  CAU  CAV  ND2
CONECT      CAT    4 CAS  H12  H13  H14
CONECT      CAU    4 CAS  H15  H16  H17
CONECT      CAV    4 CAS  H18  H19  H20
CONECT      CAX    4 CAY  NAN  H21  H22
CONECT      CAY    4 CAX  NAZ  H23  H24
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      NAN    3 CAX  C    H25
CONECT      NAZ    3 CAY  CBA  H26
CONECT      OAK    1 CAI
CONECT      CB     4 CA   CG   H27  H28
CONECT      CBA    3 NAZ  CBC  OBB
CONECT      CBC    3 CBA  CBD  CBH
CONECT      CBD    3 CBC  CBE  H29
CONECT      CBE    3 CBD  CBF  H30
CONECT      CBF    3 CBE  CBG  H31
CONECT      CBG    3 CBF  CBH  CBI
CONECT      CBH    3 CBC  CBG  H32
CONECT      CBI    3 CBG  CBJ  CBN
CONECT      CBJ    3 CBI  CBK  H33
CONECT      CBK    3 CBJ  CBL  H34
CONECT      CBL    3 CBK  CBM  H35
CONECT      CBM    3 CBL  CBN  H36
CONECT      CBN    3 CBI  CBM  H37
CONECT      OBB    1 CBA
CONECT      CG     3 CB   ND2  OD1
CONECT      ND2    3 CAS  CG   H38
CONECT      OD1    1 CG
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAU
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H23    1 CAY
CONECT      H24    1 CAY
CONECT      H25    1 NAN
CONECT      H26    1 NAZ
CONECT      H27    1 CB
CONECT      H28    1 CB
CONECT      H29    1 CBD
CONECT      H30    1 CBE
CONECT      H31    1 CBF
CONECT      H32    1 CBH
CONECT      H33    1 CBJ
CONECT      H34    1 CBK
CONECT      H35    1 CBL
CONECT      H36    1 CBM
CONECT      H37    1 CBN
CONECT      H38    1 ND2
END   
HET    BZ7             78
HETSYN     BZ7 PKS21004
HETNAM     BZ7 N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-
HETNAM   2 BZ7 tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide
FORMUL      BZ7    C32 H38 N4 O4

RESIDUE   BZ8     36
CONECT      N1     2 N2   S1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C7   S1
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  O33
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  CL
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O30    2 C21  H30
CONECT      O33    2 C14  C34
CONECT      S1     2 N1   C4
CONECT      C34    4 O33  CAA H341 H342
CONECT      CL     1 C24
CONECT      CAA    4 C34 HAA1 HAA2 HAA3
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H29    1 O29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    BZ8             36
HETNAM     BZ8 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BE
HETNAM   2 BZ8 NZENE-1,3-DIOL
FORMUL      BZ8    C16 H13 Cl1 N2 O3 S1

RESIDUE   BZ9     59
CONECT      N1     3 C9   C3   HN1
CONECT      C4     3 C5   N2   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C10    3 C15  C17  C11
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C10  O33  C18
CONECT      C20    3 C19  C11  N16
CONECT      C21    3 C22  C26  C28
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  N25  H24
CONECT      C26    3 C21  N25  O33
CONECT      C28    3 C21  N27  C29
CONECT      C35    4 N34  H35 H35A H221
CONECT      N34    3 C35  C32 H231
CONECT      C32    3 N34  N27  N31
CONECT      N27    2 C28  C32
CONECT      N31    2 C32  C30
CONECT      C30    3 N31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      C23    3 C22  C24  H23
CONECT      N25    2 C24  C26
CONECT      O33    2 C17  C26
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18  H36 H36A H36B
CONECT      C19    3 C20  C18  H19
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C20  C12
CONECT      N16    3 C20  C9  HN16
CONECT      C9     3 N1   N16  N2
CONECT      N2     2 C4   C9
CONECT      C3     3 N1   C4   C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H23    1 C23
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     HN16    1 N16
CONECT      HN1    1 N1
CONECT     H221    1 C35
CONECT     H231    1 N34
END   
HET    BZ9             59
HETNAM     BZ9 N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi
HETNAM   2 BZ9 n-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
FORMUL      BZ9    C28 H23 N7 O1

RESIDUE   BZA     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C2A  C4A
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C4A    3 C4C  C3A  C4B
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4B  C5B  H5A
CONECT      C4B    3 C4A  C5A  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C5A  C6A  C9B
CONECT      C9B    3 C5B  C9A  C10
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C9B  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    BZA             37
HETNAM     BZA 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
FORMUL      BZA    C18 H16 O3

RESIDUE   BZB     19
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B   HO11
CONECT      O2     2 B   HO21
CONECT      C1     3 B    C2   S
CONECT      C2     3 C1   C3  HC21
CONECT      C8     3 C3   C7   S
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6  HC71
CONECT      S      2 C1   C8
CONECT      C4     3 C3   C5  HC41
CONECT      C6     3 C7   C5  HC61
CONECT      C5     3 C4   C6  HC51
CONECT     HO11    1 O1
CONECT     HO21    1 O2
CONECT     HC21    1 C2
CONECT     HC71    1 C7
CONECT     HC41    1 C4
CONECT     HC61    1 C6
CONECT     HC51    1 C5
END   
HET    BZB             19
HETNAM     BZB BENZO[B]THIOPHENE-2-BORONIC ACID
FORMUL      BZB    C8 H7 B1 O2 S1

RESIDUE   BZC     33
CONECT      C1     3 N2   C5   C4
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   C19
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C1   N4   C7
CONECT      C7     3 C5   C6   H7
CONECT      C4     3 C1   C2   C8
CONECT      C19    3 C3   C11  C12
CONECT      C2     3 C4   C6   H2
CONECT      C6     3 C7   C2   H6
CONECT      C8     3 C4   N1   O1
CONECT      N1     3 C8  HN11 HN12
CONECT      O1     1 C8
CONECT      C11    3 C19  C13  H11
CONECT      C12    3 C19  C17  H12
CONECT      C13    3 C11  O2   C15
CONECT      O2     2 C13  C18
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C12  C15  H17
CONECT      C18    4 O2  H181 H182 H183
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    BZC             33
HETNAM     BZC 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE
FORMUL      BZC    C15 H13 N3 O2

RESIDUE   BZD     41
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    BZD             41
HETSYN     BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA; N-[(phenylcarb
HETSYN   2 BZD onyl)carbamoyl]-beta-D-glucosylamine; N-[(phenylcarbony
HETSYN   3 BZD l)carbamoyl]-D-glucosylamine; N-[(phenylcarbonyl)carbam
HETSYN   4 BZD oyl]-glucosylamine
HETNAM     BZD N-[(phenylcarbonyl)carbamoyl]-beta-D-glucopyranosylamin
HETNAM   2 BZD e
FORMUL      BZD    C14 H18 N2 O7

RESIDUE   BZE     23
CONECT      N13    3 C8   H1   H2
CONECT      C8     3 N13  N11  N4
CONECT      N11    2 C8   C7
CONECT      C7     3 N11  N12  N3
CONECT      N12    3 C7   H3   H4
CONECT      N3     2 C7   C1
CONECT      N4     2 C8   C1
CONECT      C1     3 N3   N4   C2
CONECT      C2     3 C1   C6   C5
CONECT      C6     3 C2   C10  H5
CONECT      C10    3 C6   C14  H6
CONECT      C14    3 C10  C9   H7
CONECT      C9     3 C14  C5   H8
CONECT      C5     3 C2   C9   H9
CONECT      H1     1 N13
CONECT      H2     1 N13
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C9
CONECT      H9     1 C5
END   
HET    BZE             23
HETSYN     BZE BENZOGUANAMINE
HETNAM     BZE 6-phenyl-1,3,5-triazine-2,4-diamine
FORMUL      BZE    C9 H9 N5

RESIDUE   BZF     15
CONECT      O1     2 C2   C7A
CONECT      C2     3 O1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 O1   C3A  C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    BZF             15
HETNAM     BZF BENZOFURAN
FORMUL      BZF    C8 H6 O1

RESIDUE   BZG     50
CONECT      P      4 O1P  O2P  O5'  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      CZ1    3 CT1  CE   HZ1
CONECT      CT1    3 CZ1  CI   HT1
CONECT      CI     3 CT1  CT2  HI
CONECT      CT2    3 CI   CZ2  HT2
CONECT      CZ2    3 CT2  CE   HZ2
CONECT      CE     3 CZ1  CZ2  CW
CONECT      CW     4 CE   OL  HWC1 HWC2
CONECT      OL     2 CW   CK
CONECT      CK     3 OL   NJ   CM
CONECT      NJ     2 CK   CH
CONECT      CH     3 NJ   NI   NG
CONECT      NI     3 CH  HIN1 HIN2
CONECT      NG     2 CH   CF
CONECT      CF     3 NG   CM   NE
CONECT      CM     3 CK   CF   NN
CONECT      NN     2 CM   CO
CONECT      CO     3 NN   NE   HO
CONECT      NE     3 CF   CO   CT'
CONECT      CT'    4 NE   OS'  CP'  HT'
CONECT      OS'    2 CT'  C4'
CONECT      CP'    4 CT'  C3' HP'1 HP'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 OS'  C5'  C3'  H4'
CONECT      C3'    4 CP'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      OXT    2 P    HOT
xxCONECT      H1P    1 O1P
xxCONECT      HOT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HZ1    1 CZ1
CONECT      HT1    1 CT1
CONECT      HI     1 CI
CONECT      HT2    1 CT2
CONECT      HZ2    1 CZ2
CONECT     HWC1    1 CW
CONECT     HWC2    1 CW
CONECT     HIN1    1 NI
CONECT     HIN2    1 NI
CONECT      HO     1 CO
CONECT      HT'    1 CT'
CONECT     HP'1    1 CP'
CONECT     HP'2    1 CP'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
END   
HET    BZG             50
HETSYN     BZG O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
HETNAM     BZG 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-P
HETNAM   2 BZG ENTOFURANOSYL)-9H-PURIN-2-AMINE
FORMUL      BZG    C17 H20 N5 O7 P1

RESIDUE   BZH     33
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   N1   C4
CONECT      N1     3 C9   C2   HN1
CONECT      C2     3 N1   N10  N3
CONECT      N10    3 C2  H101 H102
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   N3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N11
CONECT      N11    3 C7   C12 HN11
CONECT      C12    3 N11  O19  C13
CONECT      O19    1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O18  O17
CONECT      O18    2 C16 HO18
CONECT      O17    1 C16
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO18    1 O18
END   
HET    BZH             33
HETNAM     BZH 5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC 
HETNAM   2 BZH ACID
FORMUL      BZH    C12 H14 N4 O3

RESIDUE   BZI     15
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C3A
CONECT      C3A    3 N3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C3A  C7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    BZI             15
HETNAM     BZI BENZIMIDAZOLE
FORMUL      BZI    C7 H6 N2

RESIDUE   BZJ     22
CONECT      C10    3 O1   O    C6
CONECT      O1     2 C10  H1
CONECT      O      1 C10
CONECT      C6     3 C10  C7   C5
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C3   C9
CONECT      C3     3 C8   C4   C2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C6   C4   O2
CONECT      O2     2 C5   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C    H6
CONECT      C      3 C1   C9   H7
CONECT      C9     3 C8   C    H8
CONECT      H1     1 O1
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C
CONECT      H8     1 C9
END   
HET    BZJ             22
HETNAM     BZJ 3-hydroxynaphthalene-2-carboxylic acid
FORMUL      BZJ    C11 H8 O3

RESIDUE   BZK     37
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  HB2  HB1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG1    4 CB   CGB  CD   HG1
CONECT      CGB    4 CG1  H4   HGB  H5
CONECT      CD     4 CG1  CE   HD2  HD1
CONECT      CE     4 CD   OE   CZ   HE
CONECT      OE     2 CE   HOE
CONECT      CZ     4 CE   CH   HZ2  HZ1
CONECT      CH     3 CZ   OH   CI
CONECT      OH     1 CH
CONECT      CI     4 CH   CK   HI1  HI2
CONECT      CK     4 CI   HK2  HK1  HK3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG1    1 CG1
CONECT      H4     1 CGB
CONECT      HGB    1 CGB
CONECT      H5     1 CGB
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE     1 CE
CONECT      HOE    1 OE
CONECT      HZ2    1 CZ
CONECT      HZ1    1 CZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HK2    1 CK
CONECT      HK1    1 CK
CONECT      HK3    1 CK
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    BZK             37
HETNAM     BZK (2S, 4S, 6S)-2-amino-6-hydroxy-4-methyl-8-oxodecanoic a
HETNAM   2 BZK cid
FORMUL      BZK    C11 H21 N1 O4

RESIDUE   BZM     28
CONECT      C8     4 O8   C9   H82  H81
CONECT      O8     2 C8   C7
CONECT      C7     3 O8   O7   C6
CONECT      O7     1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C14  C12  H13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BZM             28
HETNAM     BZM BENZOIC ACID PHENYLMETHYLESTER
FORMUL      BZM    C14 H12 O2

RESIDUE   BZN     61
CONECT      C2     4 C3   N1   H2   H2A
CONECT      C3     4 C2   C4   C15  H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   N1   H5   H5A
CONECT      C6     4 C4   O7   H6   H6A
CONECT      N1     3 C2   C5   HN1
CONECT      C15    4 C3   N16  H15 H15A
CONECT      N16    3 C15  C24  S17
CONECT      C24    4 N16  C25  H24 H24A
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      S17    4 N16  O29  O28  C18
CONECT      O29    1 S17
CONECT      O28    1 S17
CONECT      C18    3 S17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    BZN             61
HETSYN     BZN N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-i
HETSYN   2 BZN sobutyl-benzene sulfonamide
HETNAM     BZN N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl
HETNAM   2 BZN )-N-(2-methylpropyl)benzenesulfonamide
FORMUL      BZN    C23 H32 N2 O3 S1

RESIDUE   BZO     18
CONECT      C1     3 O1   O2   H11
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    BZO             18
HETNAM     BZO CARBOBENZOXY GROUP
FORMUL      BZO    C8 H8 O2

RESIDUE   BZP     19
CONECT      N1     3 C1   C2   C6
CONECT      C1     3 N1   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    BZP             19
HETNAM     BZP N1-CARBOXYPIPERAZINE
FORMUL      BZP    C5 H10 N2 O2

RESIDUE   BZQ     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C9   O
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O      1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BZQ             24
HETSYN     BZQ BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; 
HETSYN   2 BZQ DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL-
HETSYN   3 BZQ  (9CI); PHENYL KETONE; WLN: RVR
HETNAM     BZQ DIPHENYLMETHANONE
FORMUL      BZQ    C13 H10 O1

RESIDUE   BZR     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C2A  C4A
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C4A    3 C4C  C3A  C4B
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4B  C5B  H5A
CONECT      C4B    3 C4A  C5A  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C5A  C6A  C9B
CONECT      C9B    3 C5B  C9A  C10
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C9B  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    BZR             37
HETNAM     BZR 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
FORMUL      BZR    C18 H16 O3

RESIDUE   BZS     27
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   CA   H21  H22
CONECT      CA     4 C2   C    CB   HA
CONECT      C      3 CA   O3   O4
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C
CONECT      O4     2 C    HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    BZS             27
HETNAM     BZS L-BENZYLSUCCINIC ACID
FORMUL      BZS    C11 H12 O4

RESIDUE   BZT     73
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  BR1
CONECT      C19    3 C32  C21  C31
CONECT      C21    3 C11  C19  H21
CONECT      BR1    1 C32
CONECT      C31    4 C19  N2  H311 H312
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C31  C26  C27
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HO1    1 O1
END   
HET    BZT             73
HETNAM     BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLI
HETNAM   2 BZT DIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL
FORMUL      BZT    C32 H35 Br1 N2 O2 S1

RESIDUE   BZU     44
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N16  H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 C15  O13 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HN11 HN12
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      N16    3 C10  C17  HN6
CONECT      O13    2 C12  C14
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HN11    1 N21
CONECT     HN12    1 N21
CONECT      H4     1 C4
CONECT      HN6    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    BZU             44
HETNAM     BZU (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-th
HETNAM   2 BZU ieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
FORMUL      BZU    C12 H21 N3 O5 S3

RESIDUE   BZW     51
CONECT      C2     4 C1   H1   H2   H3
CONECT      O23    1 C16
CONECT      C8     4 N3   C7   C9   H4
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    3 O23  C17  N6
CONECT      C19    3 C20  C18  H10
CONECT      C20    3 C19  C21  S24
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C17  H12
CONECT      C5     4 C4   N6   H13  H14
CONECT      C4     4 C5   N3   H15  H16
CONECT      N3     3 C8   C4   C1
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 C19  C17  H17
CONECT      C1     3 C2   N3   O1
CONECT      O1     1 C1
CONECT      N6     3 C16  C5   C7
CONECT      C7     4 C8   N6   H18  H19
CONECT      C9     4 C8   C10  H20  H21
CONECT      S24    4 C20  O25  O26  N27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      N27    3 S24  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C18
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 N27
CONECT      H23    1 N27
END   
HET    BZW             51
HETNAM     BZW 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]ca
HETNAM   2 BZW rbonylbenzenesulfonamide
FORMUL      BZW    C20 H23 N3 O4 S1

RESIDUE   BZX     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      O10    2 C2  HO10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO10    1 O10
END   
HET    BZX             16
HETNAM     BZX 1,3-benzodioxol-5-ol
FORMUL      BZX    C7 H6 O3

RESIDUE   BZY     56
CONECT      C1     3 C2   C15  C22
CONECT      C2     4 C1   N3   H1   H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O14
CONECT      C5     4 C4   N6   C13  H4
CONECT      N6     3 C5   C7   H5
CONECT      C7     3 N6   C8   O12
CONECT      C8     4 C7   C9   N11  H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C23  H9   H10
CONECT      N11    3 C8   H11  H12
CONECT      O12    1 C7
CONECT      C13    4 C5   H14  H15  H16
CONECT      O14    1 C4
CONECT      C15    3 C1   C16  H17
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  N20
CONECT      N19    3 C18  H19  H20
CONECT      N20    2 C18  H21
CONECT      C21    3 C17  C22  H22
CONECT      C22    3 C1   C21  H23
CONECT      C23    3 C10  C24  C29
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C28
CONECT      O27    2 C26  H26
CONECT      C28    3 C26  C29  H27
CONECT      C29    3 C23  C28  H28
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H4     1 C5
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H12    1 N11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 N19
CONECT      H20    1 N19
CONECT      H21    1 N20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 O27
CONECT      H27    1 C28
CONECT      H28    1 C29
END   
HET    BZY             56
HETNAM     BZY (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1
HETNAM   2 BZY -oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
FORMUL      BZY    C21 H27 N5 O3

RESIDUE   BZZ     19
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C1
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      NX1    3 NX2  C1  HNX1
CONECT      NX2    3 NX1 HX21 HX22
CONECT      C1     4 C3'  NX1  H11  H12
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HNX1    1 NX1
CONECT     HX21    1 NX2
CONECT     HX22    1 NX2
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BZZ             19
HETNAM     BZZ BENZYLHYDRAZINE
FORMUL      BZZ    C7 H10 N2

RESIDUE     C     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C               35
HETNAM     C   CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C      C9 H14 N3 O8 P1

RESIDUE   C00     40
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C4   H2
CONECT      C6     3 C8   C21  C4
CONECT      C8     3 C6   C15  C10
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C15    3 C8   N19  O17
CONECT      C26    3 C28  C36  N19
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C32  C45
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C26  C34  O39
CONECT      C41    3 C46  C42  H41
CONECT      O23    1 C21
CONECT      C21    3 C6   O23  N19
CONECT      C4     3 C2   C6   H4
CONECT      N19    3 C15  C26  C21
CONECT      O17    1 C15
CONECT      C10    3 C1   C8   C13
CONECT      O39    2 C36 HO39
CONECT      C45    3 C30  C46  C44
CONECT      C46    3 C41  C45  H46
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C41  C43  H42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H41    1 C41
CONECT      H4     1 C4
CONECT     HO39    1 O39
CONECT      H46    1 C46
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      H42    1 C42
END   
HET    C00             40
HETNAM     C00 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H
HETNAM   2 C00 )-dione
FORMUL      C00    C21 H15 N1 O3

RESIDUE   C01     61
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   O36
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      O8     2 C4   N9
CONECT      N9     3 O8   C10  C11
CONECT      C10    3 C5   N9   O15
CONECT      C11    4 N9  H111 H112 H113
CONECT      O15    1 C10
CONECT      C16    4 C3   C17 H161 H162
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17 H201 H202 H203
CONECT      C26    4 C1   C27 H261 H262
CONECT      C27    4 C26  C30 H271 H272
CONECT      C30    4 C27 H301 H302 H303
CONECT      O36    2 C2   C37
CONECT      C37    4 O36  C38  C39  H37
CONECT      C38    3 C37  C40  C44
CONECT      C39    3 C37  O60  O61
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  C49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C38  C43  H44
CONECT      C49    4 C42  C50  C54  H49
CONECT      C50    4 C49 H501 H502 H503
CONECT      C54    4 C49 H541 H542 H543
CONECT      O60    1 C39
CONECT      O61    1 C39
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    C01             61
HETSYN     C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
HETNAM     C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2
HETNAM   2 C01 ,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
FORMUL      C01    C25 H30 N1 O5 1-

RESIDUE   C02     51
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  HN31 HN32
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C20
CONECT      C14    3 C13  N15  C17
CONECT      N15    3 C11  C14  C16
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C13  C19  H20
CONECT      N21    3 C19  S22 H21N
CONECT      S22    4 N21  C23  O29  O30
CONECT      C23    3 S22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    1 S22
CONECT      O30    1 S22
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H21N    1 N21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    C02             51
HETNAM     C02 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-Y
HETNAM   2 C02 LMETHYL)-BENZAMIDINE
FORMUL      C02    C22 H21 N5 O2 S1

RESIDUE   C03     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O19
CONECT      C10    3 C3   C11  C13
CONECT      C11    3 C10  N12  C14
CONECT      N12    3 C4   C11  C18
CONECT      C13    3 C10  N46  C49
CONECT      C14    4 C11 H141 H142 H143
CONECT      C18    4 N12  C24 H181 H182
CONECT      O19    2 C6   C20
CONECT      C20    4 O19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    3 C18  C27  C31
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  O36
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  CL1
CONECT      CL1    1 C31
CONECT      O36    2 C28  C37
CONECT      C37    4 O36  C38  C42  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C42    3 C37  O44  O45
CONECT      O44    1 C42
CONECT      O45    2 C42 HO45
CONECT      N46    2 C13  O47
CONECT      O47    2 N46  C48
CONECT      C48    3 O47  C49  C50
CONECT      C49    3 C13  C48  C53
CONECT      C50    3 C48  C51  H50
CONECT      C51    3 C50  C52  O57
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C49  C52  H53
CONECT      O57    2 C51  C58
CONECT      C58    4 O57 H581 H582 H583
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     HO45    1 O45
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
END   
HET    C03             62
HETNAM     C03 (2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL
HETNAM   2 C03 )-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PH
HETNAM   3 C03 ENOXY)PROPANOIC ACID
FORMUL      C03    C28 H22 Cl1 F3 N2 O6

RESIDUE   C04     45
CONECT      C1     3 C2   H1   H1A
CONECT      N1     3 C4   C5   C7
CONECT      O1     1 C7
CONECT      S1     2 C13  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C6   C8   HN2
CONECT      O2     1 C8
CONECT      S2     2 C5   C15
CONECT      C3     3 C2   C4   C15
CONECT      N3     2 O3   C9
CONECT      O3     2 N3   C10
CONECT      C4     3 N1   C3   C16
CONECT      N4     2 C12  C14
CONECT      O4     2 C11  HO4
CONECT      C5     4 N1   S2   C6   H5
CONECT      N5     3 C14  HN5 HN5A
CONECT      O5     1 C11
CONECT      C6     4 N2   C5   C7   H6
CONECT      O6     2 C16  HO6
CONECT      C7     3 N1   O1   C6
CONECT      O7     1 C16
CONECT      C8     3 N2   O2   C9
CONECT      C9     3 N3   C8   C12
CONECT      C10    4 O3   C11  H10 H10A
CONECT      C11    3 O4   O5   C10
CONECT      C12    3 N4   C9   C13
CONECT      C13    3 S1   C12  H13
CONECT      C14    3 S1   N4   N5
CONECT      C15    4 S2   C3   H15 H15A
CONECT      C16    3 C4   O6   O7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    C04             45
HETSYN     C04 Cefixime
HETNAM     C04 (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carbo
HETNAM   2 C04 xymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-
HETNAM   3 C04 azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FORMUL      C04    C16 H15 N5 O7 S2

RESIDUE   C05     41
CONECT      N      2 N1   N3
CONECT      S      2 C    C6
CONECT      O1     2 C10  C13
CONECT      C      3 S    N2   N3
CONECT      O      1 C7
CONECT      C1     4 C2   N3   C5   H
CONECT      N1     2 N    N2
CONECT      C2     4 C1   C3   H2   H1
CONECT      N2     2 C    N1
CONECT      C3     4 C2   C4   H4   H3
CONECT      N3     3 N    C    C1
CONECT      C4     4 C3   C5   H5   H6
CONECT      N4     3 C7   C9   H13
CONECT      C5     4 C1   C4   H8   H7
CONECT      C6     4 S    C7   C8   H9
CONECT      C7     3 O    N4   C6
CONECT      C8     4 C6   H12  H11  H10
CONECT      C9     4 N4   C10  H15  H14
CONECT      C10    3 O1   C9   C11
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 O1   C12  H18
CONECT      H      1 C1
CONECT      H2     1 C2
CONECT      H1     1 C2
CONECT      H4     1 C3
CONECT      H3     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H13    1 N4
CONECT      H8     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C6
CONECT      H12    1 C8
CONECT      H11    1 C8
CONECT      H10    1 C8
CONECT      H15    1 C9
CONECT      H14    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C13
END   
HET    C05             41
HETNAM     C05 (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfany
HETNAM   2 C05 l]-~{N}-(furan-2-ylmethyl)propanamide
FORMUL      C05    C14 H19 N5 O2 S1

RESIDUE   C06     63
CONECT      O3     1 P
CONECT      C4     4 C5   C3   O12  H1
CONECT      C5     4 C4   O    O1   H2
CONECT      O4     2 P    P1
CONECT      C6     4 C7   O7   H3   H4
CONECT      N1     2 C11  C12
CONECT      C7     4 C6   C8   O8   H5
CONECT      C8     4 C7   C9   O11  H6
CONECT      N2     2 C13  C14
CONECT      C9     4 C8   C10  O10  H7
CONECT      O5     1 P1
CONECT      C10    4 C9   O8   N    H8
CONECT      O6     2 P1   H9
CONECT      C11    3 N1   N    H10
CONECT      C12    3 N1   C13  C15
CONECT      N3     3 C14  C15  H11
CONECT      C13    3 N2   C12  N
CONECT      O7     2 C6   P1
CONECT      C14    3 N2   N3   N4
CONECT      O8     2 C7   C10
CONECT      C15    3 C12  N3   O9
CONECT      N4     3 C14  H12  H13
CONECT      N      3 C10  C11  C13
CONECT      C      4 C1   H14  H15  H16
CONECT      O      2 C5   C1
CONECT      P      4 O3   O4   O1   O2
CONECT      P1     4 O4   O5   O6   O7
CONECT      C1     4 C    O    C2   H17
CONECT      O1     2 C5   P
CONECT      C2     4 C1   C3   O14  H18
CONECT      O2     2 P    H19
CONECT      C3     4 C4   C2   O13  H20
CONECT      O9     1 C15
CONECT      O10    2 C9   H21
CONECT      O11    2 C8   H22
CONECT      O12    2 C4   H23
CONECT      O13    2 C3   H24
CONECT      O14    2 C2   H25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
xxCONECT      H9     1 O6
CONECT      H10    1 C11
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C1
CONECT      H18    1 C2
xxCONECT      H19    1 O2
CONECT      H20    1 C3
CONECT      H21    1 O10
CONECT      H22    1 O11
CONECT      H23    1 O12
CONECT      H24    1 O13
CONECT      H25    1 O14
END   
HET    C06             63
HETNAM     C06 [[(2S,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-
HETNAM   2 C06 yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosp
HETNAM   3 C06 horyl] [(2S,3S,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)o
HETNAM   4 C06 xan-2-yl] hydrogen phosphate
FORMUL      C06    C16 H25 N5 O15 P2

RESIDUE   C07     42
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   N
CONECT      C8     3 C7   C13  C9
CONECT      C13    4 C8   C12  H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C9   C17  C15
CONECT      C17    3 C14  N3   N
CONECT      N3     2 C17  C16
CONECT      C16    3 N3   N2   H9
CONECT      N2     2 C16  C15
CONECT      C15    3 C14  N2   N1
CONECT      N1     3 C15  H10  H11
CONECT      N      3 C7   C17  C2
CONECT      C2     3 N    C3   C1
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C3   O    C5
CONECT      O      2 C4   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C5   C1   H15
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C16
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 O
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    C07             42
HETNAM     C07 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydr
HETNAM   2 C07 opyrimido[4,5-c]isoquinolin-6(5H)-one
FORMUL      C07    C18 H18 N4 O2

RESIDUE   C08     60
CONECT      C01    3 C02  C22  H01
CONECT      C02    3 C01  C03  N01
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N01
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      N01    3 C02  C05  B
CONECT      B      4 N01  F01  N02  F02
CONECT      F01    1 B
CONECT      N02    3 B    C14  C22
CONECT      C14    3 N02  C15  C20
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O01  O02
CONECT      O01    2 C19 HO01
CONECT      O02    1 C19
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C01  N02  C21
CONECT      F02    1 B
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO01    1 O01
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    C08             60
HETSYN     C08 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pe
HETSYN   2 C08 ntanoic acid
HETNAM     C08 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylide
HETNAM   2 C08 ne]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
FORMUL      C08    C22 H31 B1 F2 N2 O2

RESIDUE   C09     32
CONECT      N      3 C    H1   H2
CONECT      C      3 N    C4   N1
CONECT      C4     3 C    N2   C3
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   N3
CONECT      C6     4 C5   O    H4   H5
CONECT      O      2 C6   C7
CONECT      C7     4 O    C8   H6   H7
CONECT      C8     4 C7   H8   H9   H10
CONECT      N3     3 C5   C3   H3
CONECT      C3     3 C4   N3   C2
CONECT      C2     3 C3   C9   C1
CONECT      C9     3 C2   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  C1   H15
CONECT      C1     3 C2   C12  N1
CONECT      N1     2 C    C1
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H3     1 N3
END   
HET    C09             32
HETSYN     C09 CL097
HETNAM     C09 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine
FORMUL      C09    C13 H14 N4 O1

RESIDUE   C0A     41
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  C06  N21  H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    3 C06  C08  C20
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  C18
CONECT      C11    4 C10  F12  F13  P14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      P14    4 C11  O15  O16  O17
CONECT      O15    2 P14  H10
CONECT      O16    1 P14
CONECT      O17    2 P14  H11
CONECT      C18    3 C10  BR1  C20
CONECT      BR1    1 C18
CONECT      C20    3 C07  C18  H12
CONECT      N21    3 C05  S22  H13
CONECT      S22    4 N21  C23  O24  O25
CONECT      C23    4 S22  H14  H15  H16
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
xxCONECT      H10    1 O15
xxCONECT      H11    1 O17
CONECT      H12    1 C20
CONECT      H13    1 N21
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
END   
HET    C0A             41
HETNAM     C0A 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(
HETNAM   2 C0A methylsulfonyl)-L-phenylalaninamide
FORMUL      C0A    C12 H16 Br1 F2 N2 O6 P1 S1

RESIDUE   C0C     63
CONECT      O13    1 C12
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 C05  N02  O04
CONECT      C05    3 C03  C06  C34
CONECT      C06    3 C05  C07  H4
CONECT      C16    4 C14  C17  H5   H6
CONECT      C23    4 C24  C22  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C25    4 C24  C26  H11  H12
CONECT      C28    3 C27  C29  H13
CONECT      C27    3 C28  C33  C22
CONECT      C26    4 C25  C22  H14  H15
CONECT      C33    3 C27  C32  H16
CONECT      C34    3 C05  C09  H17
CONECT      N02    3 C01  C03  H18
CONECT      O04    1 C03
CONECT      C07    3 C06  C08  H19
CONECT      C08    3 C07  C09  H20
CONECT      C09    3 C34  C08  C10
CONECT      C10    4 C09  N11  H21  H22
CONECT      N11    3 C10  C12  H23
CONECT      C12    3 O13  N11  C14
CONECT      C14    4 C16  C12  N19  H24
CONECT      C17    4 C16  C18  H25  H26
CONECT      C18    4 C17  N19  H27  H28
CONECT      N19    3 C14  C18  C20
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C23  C27  C26  C20
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29 CL31  C32
CONECT     CL31    1 C30
CONECT      C32    3 C33  C30  H30
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C28
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 N02
CONECT      H19    1 C07
CONECT      H20    1 C08
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 N11
CONECT      H24    1 C14
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C29
CONECT      H30    1 C32
END   
HET    C0C             63
HETNAM     C0C 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(me
HETNAM   2 C0C thylcarbamoyl)phenyl]methyl}-D-prolinamide
FORMUL      C0C    C26 H30 Cl N3 O3

RESIDUE   C0D     47
CONECT      CAP    4 CAW  H1   H2   H3
CONECT      CAW    4 CAP  CAB  CAC  CAV
CONECT      CAB    4 CAW  H4   H5   H6
CONECT      CAC    4 CAW  H7   H8   H9
CONECT      CAV    4 CAW  OAG  CAU  H10
CONECT      OAG    2 CAV  H11
CONECT      CAU    3 CAV  OAE  NAR
CONECT      OAE    1 CAU
CONECT      NAR    3 CAU  CAN  H12
CONECT      CAN    4 NAR  CAO  H13  H14
CONECT      CAO    4 CAN  CAT  H15  H16
CONECT      CAT    3 CAO  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      NAQ    3 CAT  CAM  H17
CONECT      CAM    4 NAQ  CAL  H18  H19
CONECT      CAL    4 CAM  CAK  H20  H21
CONECT      CAK    4 CAL  CAJ  H22  H23
CONECT      CAJ    4 CAK  CAA  H24  H25
CONECT      CAA    4 CAJ  H26  H27  H28
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAV
CONECT      H11    1 OAG
CONECT      H12    1 NAR
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 NAQ
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAK
CONECT      H23    1 CAK
CONECT      H24    1 CAJ
CONECT      H25    1 CAJ
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    C0D             47
HETNAM     C0D (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)pro
HETNAM   2 C0D pyl]butanamide
FORMUL      C0D    C14 H28 N2 O3

RESIDUE   C0E     26
CONECT      OA2    2 CA1 HOA2
CONECT      CA1    3 OA2  OA1  CA2
CONECT      OA1    1 CA1
CONECT      CA2    3 CA1  OA3  CA3
CONECT      OA3    2 CA2 HOA3
CONECT      CA3    3 CA2  FA3  CA4
CONECT      FA3    1 CA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  OA4  CB1
CONECT      OA4    1 CA6
CONECT      CB1    3 CA6  CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  FB4  CB5
CONECT      FB4    1 CB4
CONECT      CB5    3 CB6  CB4  HB5
CONECT     HOA2    1 OA2
CONECT     HOA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
END   
HET    C0E             26
HETNAM     C0E 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-die
HETNAM   2 C0E noic acid
FORMUL      C0E    C12 H8 F2 O4

RESIDUE   C0F     34
CONECT      C10    3 C05  C09 H101
CONECT      C13    4 C14  S12 H131 H132
CONECT      C02    3 C03  N01  O59
CONECT      C03    4 C02  C04  N52 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C11  N08
CONECT      C09    3 C10  N08 H091
CONECT      C11    3 C07  N15  S12
CONECT      C14    4 C13  C16  N15 H141
CONECT      C16    3 C14  O17  O18
CONECT      N01    3 C02 H011 H012
CONECT      N08    2 C07  C09
CONECT      N15    2 C11  C14
CONECT      N52    3 C03  H5   H6
CONECT      O17    1 C16
CONECT      O59    1 C02
CONECT      S12    2 C13  C11
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT      H2     1 O18
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H5     1 N52
CONECT      H6     1 N52
CONECT      O18    2 C16  H2
END   
HET    C0F             34
HETNAM     C0F (4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-p
HETNAM   2 C0F ropyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxyl
HETNAM   3 C0F ic acid
FORMUL      C0F    C12 H14 N4 O3 S1

RESIDUE   C0G     48
CONECT      C02    4 C03  H1   H2   H3
CONECT      C03    4 C02  C04  C25  C05
CONECT      C04    4 C03  H4   H5   H6
CONECT      C25    4 C03  H7   H8   H9
CONECT      C05    4 C03  O24  C06  H10
CONECT      O24    2 C05  H11
CONECT      C06    3 C05  O23  N07
CONECT      O23    1 C06
CONECT      N07    3 C06  C08  H12
CONECT      C08    4 N07  C09  H13  H14
CONECT      C09    4 C08  C10  H15  H16
CONECT      C10    3 C09  O22  N11
CONECT      O22    1 C10
CONECT      N11    3 C10  C12  H17
CONECT      C12    4 N11  C13  H18  H19
CONECT      C13    3 C12  C21  C14
CONECT      C21    3 C13  C17  H20
CONECT      C17    3 C21  O18  C16
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  O20  H21  H22
CONECT      O20    2 C19  C16
CONECT      C16    3 C17  O20  C15
CONECT      C15    3 C16  C14  H23
CONECT      C14    3 C13  C15  H24
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C05
CONECT      H11    1 O24
CONECT      H12    1 N07
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 N11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C21
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C15
CONECT      H24    1 C14
END   
HET    C0G             48
HETNAM     C0G (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-ox
HETNAM   2 C0G opropyl)-2-hydroxy-3,3-dimethylbutanamide
FORMUL      C0G    C17 H24 N2 O5

RESIDUE   C0H     23
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL   C4
CONECT      C7     3 N2   N1   H5
CONECT      C8     3 N3   N4   N2
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C    H3
CONECT      C      3 C1   C5   H
CONECT      N      3 C4   C6   H4
CONECT      C6     3 N    N3   N1
CONECT      N3     2 C8   C6
CONECT      N4     3 C8   H7   H6
CONECT      N2     2 C7   C8
CONECT      N1     2 C7   C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C7
CONECT      H3     1 C5
CONECT      H      1 C
CONECT      H4     1 N
CONECT      H7     1 N4
CONECT      H6     1 N4
END   
HET    C0H             23
HETNAM     C0H ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
FORMUL      C0H    C9 H8 Cl1 N5

RESIDUE   C0I     94
CONECT      C10    3 C08  C09  H1
CONECT      C13    3 C09  C12  C18
CONECT      C15    4 C14  C16  H2   H3
CONECT      C17    3 C28  C27  N03
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  N05  H6
CONECT      C24    3 C23  C37  N05
CONECT      C26    3 C27  C34  N06
CONECT      C28    3 C17  C25  C30
CONECT      C01    4 C02  C05  C06  H7
CONECT      C02    4 C01  C03  H8   H9
CONECT      C03    4 C02  C04  H10  H11
CONECT      C04    4 C03  N01  H12  H13
CONECT      C05    4 C01  N01  H14  H15
CONECT      C06    3 C01  N02  O01
CONECT      C07    4 C08  N01  H16  H17
CONECT      C08    3 C10  C07  C11
CONECT      C09    3 C10  C13  H18
CONECT      C11    3 C08  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C14    4 C15  N02  H21  H22
CONECT      C16    4 C15  N03  H23  H24
CONECT      C18    3 C13  N04  O02
CONECT      C19    4 C20  N04  H25  H26
CONECT      C23    3 C21  C24  C38
CONECT      C25    3 C28  C29  N06
CONECT      C27    3 C17  C26  C33
CONECT      C29    3 C25  C31  H27
CONECT      C30    3 C28  C32  H28
CONECT      C31    3 C29  C32  H29
CONECT      C32    3 C30  C31  H30
CONECT      C33    4 C27  C36  H31  H32
CONECT      C34    4 C26  C35  H33  H34
CONECT      C35    4 C34  C36  H35  H36
CONECT      C36    4 C33  C35  H37  H38
CONECT      C37    3 C24  C40  H39
CONECT      C38    3 C23  C39  H40
CONECT      C39    3 C38  C40  H41
CONECT      C40    3 C37  C39  H42
CONECT      N01    3 C04  C05  C07
CONECT      N02    3 C06  C14  H44
CONECT      N03    3 C17  C16  H45
CONECT      N04    3 C18  C19  H46
CONECT      N05    3 C22  C24  H47
CONECT      N06    2 C26  C25
CONECT      O01    1 C06
CONECT      O02    1 C18
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C09
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C36
CONECT      H38    1 C36
CONECT      H39    1 C37
CONECT      H40    1 C38
CONECT      H41    1 C39
CONECT      H42    1 C40
CONECT      H44    1 N02
CONECT      H45    1 N03
CONECT      H46    1 N04
CONECT      H47    1 N05
END   
HET    C0I             94
HETNAM     C0I (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]pheny
HETNAM   2 C0I l]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)
HETNAM   3 C0I propyl]piperidine-3-carboxamide
FORMUL      C0I    C40 H46 N6 O2

RESIDUE   C0J     30
CONECT      C12    3 C13  C4   C
CONECT      C13    2 C12  N2
CONECT      C11    3 C10  N1   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   N1
CONECT      C4     3 C12  C3   N
CONECT      C5     4 C6   N    H5   H4
CONECT      C6     4 C7   C5   H6   H7
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C    H
CONECT      N2     1 C13
CONECT      C      3 C12  C1   F
CONECT      F      1 C
CONECT      N      3 C4   C5   H3
CONECT      N1     2 C11  C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 C1
CONECT      H3     1 N
END   
HET    C0J             30
HETNAM     C0J 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
FORMUL      C0J    C14 H12 F1 N3

RESIDUE   C0K     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F19
CONECT      C6     3 C1   C5   F20
CONECT      C7     4 C3   P8   C12  H7
CONECT      P8     4 C7   O9   O10  O11
CONECT      O9     2 P8   HO9
CONECT      O10    1 P8
CONECT      O11    2 P8  HO11
CONECT      C12    4 C7   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  O18
CONECT      C17    4 N16  H17 H17A H17B
CONECT      O18    2 N16 HO18
CONECT      F19    1 C5
CONECT      F20    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
xxCONECT      HO9    1 O9
xxCONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HO18    1 O18
END   
HET    C0K             34
HETNAM     C0K {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4
HETNAM   2 C0K -oxobutyl}phosphonic acid
FORMUL      C0K    C11 H14 F2 N1 O5 P1

RESIDUE   C0L     79
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06 H072 H073 H071
CONECT      C08    4 C06  C09  O38 H081
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C37
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H152 H153 H151
CONECT      C16    3 C14  C17  O36
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C20  O19
CONECT      C20    3 C18  C21 H201
CONECT      C21    3 C20  C25  O22
CONECT      C23    3 C17  O22  O24
CONECT      C25    4 C21  C26  C27 H251
CONECT      C26    4 C25 H263 H261 H262
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  N31 H301
CONECT      C32    3 N31  O33  O34
CONECT      C35    4 O34 H352 H353 H351
CONECT      C37    4 C11 H373 H371 H372
CONECT      N31    3 C30  C32 H311
CONECT      O19    1 C18
CONECT      O22    2 C21  C23
CONECT      O24    1 C23
CONECT      O33    1 C32
CONECT      O34    2 C32  C35
CONECT      O36    2 C16  H1
CONECT      O38    2 C08 H381
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H151    1 C15
CONECT     H201    1 C20
CONECT     H251    1 C25
CONECT     H263    1 C26
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H351    1 C35
CONECT     H373    1 C37
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 O38
CONECT     H311    1 N31
CONECT      H1     1 O36
END   
HET    C0L             79
HETSYN     C0L Corallopyronin A
HETNAM     C0L methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydr
HETNAM   2 C0L oxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene
HETNAM   3 C0L ]-2,4-dioxo-3,4-d ihydro-2H-pyran-6-yl}hex-1-en-1-yl]ca
HETNAM   4 C0L rbamate
FORMUL      C0L    C30 H41 N1 O7

RESIDUE   C0M     62
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     3 C1   C3   C7
CONECT      O26    1 C25
CONECT      C25    3 O26  C27  N5
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C34  C30
CONECT      C34    4 N29  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 N29  C31 H301 H302
CONECT      N5     3 C25  C6   C4
CONECT      C6     4 C1   N5   H61  H62
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     3 C2   C4   S9
CONECT      S9     2 C3   C8
CONECT      C8     3 S9   C7   N12
CONECT      C7     3 C2   C8   C10
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      N12    3 C8   C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C17  H24
CONECT      C17    3 C18  C16  C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN12    1 N12
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    C0M             62
HETNAM     C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRA
HETNAM   2 C0M HYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE
FORMUL      C0M    C27 H28 N4 O2 S1

RESIDUE   C0O     25
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N2   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   N6   H6
CONECT      C7     3 C6   O3   O4
CONECT      O1     1 C1
CONECT      O3     1 C7
CONECT      O4     2 C7   H7
CONECT      N2     3 C2   H8   H9
CONECT      N6     3 C6   H11  H12
CONECT      O2     2 C1   H14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 O4
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H11    1 N6
CONECT      H12    1 N6
CONECT      H14    1 O2
END   
HET    C0O             25
HETNAM     C0O (~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid
FORMUL      C0O    C7 H12 N2 O4

RESIDUE   C0P     42
CONECT      N1     3 C2  H11N H12N
CONECT      C2     3 N1   N3   N8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CL5  C6
CONECT      CL5    1 C4
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   N8   C9
CONECT      N8     2 C2   C7
CONECT      C9     3 C7   C10  C25
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C22
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C17  C21
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 N15  C20 H211 H212
CONECT      C22    3 C11 CL23  C24
CONECT     CL23    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C9   C24 CL26
CONECT     CL26    1 C25
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 C24
END   
HET    C0P             42
HETNAM     C0P 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHEN
HETNAM   2 C0P YL]PYRIMIDIN-2-AMINE
FORMUL      C0P    C16 H17 Cl3 N4 O2

RESIDUE   C0Q     56
CONECT      C1     3 C2   N    C6
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H4
CONECT      C7     4 C8   O    H6   H7
CONECT      C8     4 C7   O1   H9   H8
CONECT      C9     4 C10  O1   H11  H10
CONECT      C10    4 C9   C11  N2   H
CONECT      C11    4 C10  N1   H13  H12
CONECT      C12    4 C13  N1   H16  H15
CONECT      C13    4 C12  N2   H17  H18
CONECT      C14    3 N3   N4   N2
CONECT      C15    3 C16  N3   H19
CONECT      C16    3 C15  C17  CL
CONECT      C19    4 C20  C18  H23  H24
CONECT      C20    3 C19  O2   N
CONECT      O2     1 C20
CONECT      N      3 C1   C20  C
CONECT      C      4 N    H1   H3   H2
CONECT      C18    4 C2   C19  H21  H22
CONECT      C4     3 C3   N5   C5
CONECT      N5     3 C4   C17  H20
CONECT      C17    3 C16  N5   N4
CONECT      CL     1 C16
CONECT      N3     2 C14  C15
CONECT      N4     2 C14  C17
CONECT      N2     3 C10  C13  C14
CONECT      N1     3 C11  C12  H25
CONECT      O1     2 C8   C9
CONECT      O      2 C7   C6
CONECT      C6     3 C1   O    C5
CONECT      C5     3 C4   C6   H5
CONECT      H4     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H9     1 C8
CONECT      H8     1 C8
CONECT      H11    1 C9
CONECT      H10    1 C9
CONECT      H      1 C10
CONECT      H13    1 C11
CONECT      H12    1 C11
CONECT      H16    1 C12
CONECT      H15    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C15
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H1     1 C
CONECT      H3     1 C
CONECT      H2     1 C
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H20    1 N5
CONECT      H25    1 N1
CONECT      H5     1 C5
END   
HET    C0Q             56
HETNAM     C0Q anilinopyrimidine ligand
FORMUL      C0Q    C21 H25 Cl1 N6 O3

RESIDUE   C0R     55
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O3
CONECT      C21    4 C20  O4  H211 H212
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     1 C20
CONECT      O4     2 C21  HO4
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    C0R             55
HETSYN     C0R (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
HETNAM     C0R CORTICOSTERONE
FORMUL      C0R    C21 H30 O4

RESIDUE   C0S     38
CONECT      N3     3 C10  C11  C12
CONECT      C4     3 C7   C3   C5
CONECT      N2     2 C7   O1
CONECT      C7     3 C4   N2   N1
CONECT      C6     3 C1   C5   H5
CONECT      C9     4 C8   C10  C11  H6
CONECT      C8     3 C9   N1   O1
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H4
CONECT      N1     2 C7   C8
CONECT      O1     2 N2   C8
CONECT      C10    4 N3   C9   H8   H7
CONECT      C11    4 N3   C9   H10  H9
CONECT      C12    3 N3   O2   O3
CONECT      O2     1 C12
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H10    1 C11
CONECT      H9     1 C11
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   C14  C15  H12
CONECT      C14    4 C13  F4   F6   F5
CONECT      C15    4 C13  F3   F1   F2
CONECT      F3     1 C15
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F4     1 C14
CONECT      F6     1 C14
CONECT      F5     1 C14
CONECT      H12    1 C13
END   
HET    C0S             38
HETNAM     C0S 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxa
HETNAM   2 C0S diazol-5-yl)azetidine-1-carboxylate
FORMUL      C0S    C15 H11 F6 N3 O3

RESIDUE   C0T     66
CONECT      C1     3 O1   C2   C6
CONECT      N1     3 C2   C7   HN1
CONECT      O1     1 C1
CONECT      S1     2 S2   C17
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 O6   C22  H27
CONECT      O2     1 C7
CONECT      S2     2 S1   S3
CONECT      C3     3 C2   C4   C15
CONECT      O3     2 C7   C8
CONECT      S3     2 S2   C18
CONECT      C4     3 C3   C5   C16
CONECT      O4     2 C5   HO4
CONECT      C5     4 C4   O4   C6   C9
CONECT      O5     2 C15  C19
CONECT      C6     4 C1   C5   H6   H6A
CONECT      O6     2 N2   H28
CONECT      C7     3 N1   O2   O3
CONECT      O7     2 C19  C23
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      O8     2 C20  HO8
CONECT      C9     2 C5   C10
CONECT      O9     2 C21  HO9
CONECT      C10    2 C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C3   O5   C14  H15
CONECT      C16    3 C4   C17  H16
CONECT      C17    4 S1   C16  H17 H17A
CONECT      C18    4 S3   H18 H18A H18B
CONECT      C19    4 O5   O7   C20  H19
CONECT      C20    4 O8   C19  C21  H20
CONECT      C21    4 O9   C20  C22  H21
CONECT      C22    4 N2   C21  C23  H22
CONECT      C23    4 O7   C22  C24  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 N2
CONECT      H28    1 O6
END   
HET    C0T             66
HETSYN     C0T methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)
HETSYN   2 C0T -beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltris
HETSYN   3 C0T ulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-die
HETSYN   4 C0T ne-2,6-diyn-10-yl}carbamate
HETNAM     C0T Calicheamicin T0
FORMUL      C0T    C24 H28 N2 O9 S3

RESIDUE   C0V     28
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C17    3 C12  C16  C18
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H4
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C07  C18
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C15  C17  H8
CONECT      C18    3 C17  C09  H9
CONECT      O01    1 C02
CONECT      O03    2 C02  H10
CONECT      O05    2 C04  H5
CONECT      O08    1 C07
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 O03
CONECT      H5     1 O05
END   
HET    C0V             28
HETNAM     C0V (2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic aci
HETNAM   2 C0V d
FORMUL      C0V    C14 H10 O4

RESIDUE   C0W     23
CONECT      C4     3 C3   S1   H1
CONECT      C5     3 C6   C10  S1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C5   C9   C3
CONECT      C      3 O    C1   O1
CONECT      O      2 C    H6
CONECT      C1     3 C    C2   S
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C10  C2
CONECT      O1     1 C
CONECT      S      2 C1   H8
CONECT      S1     2 C4   C5
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 O
CONECT      H7     1 C2
CONECT      H8     1 S
END   
HET    C0W             23
HETNAM     C0W (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic
HETNAM   2 C0W  acid
FORMUL      C0W    C11 H8 O2 S2

RESIDUE   C0X     63
CONECT      C15    4 C14  O16  H1   H2
CONECT      C17    4 O16  C18  C26  H3
CONECT      C14    3 C15  C2   H4
CONECT      C13    4 C11  H5   H6   H7
CONECT      C12    4 C11  H8   H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C14  C1   C3
CONECT      C4     4 C3   C5   H14  H15
CONECT      C6     3 C7   C8   C5
CONECT      C7     4 C6   H16  H17  H18
CONECT      C8     4 C6   C9   H19  H20
CONECT      C9     4 C8   C10  H21  H22
CONECT      C24    4 O23  H23  H24  H25
CONECT      O23    2 C24  P20
CONECT      O28    1 C26
CONECT      C3     4 C2   C4   H26  H27
CONECT      C5     3 C4   C6   H28
CONECT      C10    3 C9   C11  H29
CONECT      C11    3 C13  C12  C10
CONECT      O16    2 C15  C17
CONECT      C18    4 C17  O19  H30  H31
CONECT      O19    2 C18  P20
CONECT      P20    4 O23  O19  O21  O25
CONECT      O21    2 P20  C22
CONECT      C22    4 O21  H32  H33  H34
CONECT      O25    1 P20
CONECT      C26    3 C17  O28  O27
CONECT      O27    2 C26  H35
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C5
CONECT      H29    1 C10
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 O27
END   
HET    C0X             63
HETNAM     C0X (2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimeth
HETNAM   2 C0X yldodeca-2,6,10-trienoxy]propanoic acid
FORMUL      C0X    C20 H35 O7 P1

RESIDUE   C0Y     40
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   O11
CONECT      O11    2 C10  H11
CONECT      C12    3 C7   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 N14  C18 H191 H192
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 O11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    C0Y             40
HETNAM     C0Y (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE
FORMUL      C0Y    C15 H21 N1 O3

RESIDUE   C0Z     59
CONECT      O3     1 C25
CONECT      C25    3 O3   N2   C14
CONECT      N2     3 C25  C8   C12
CONECT      C8     3 N2   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   C3
CONECT      C6     3 C7   C11  C5
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C11  C4   N1   H3
CONECT      N1     3 C3   C2   C1
CONECT      C2     4 N1  H21C H22C H23C
CONECT      C1     4 N1  H11C H12C H13C
CONECT      C14    4 C25  C13  N3   H14
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N2   C13 H121 H122
CONECT      N3     3 C14  S1   HA
CONECT      S1     4 N3   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C24    3 C15  C23  H24
CONECT      C23    3 C24  C18  C22
CONECT      C18    3 C23  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  CL1  C19
CONECT      CL1    1 C20
CONECT      C19    3 C18  C20  H19
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HA     1 N3
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    C0Z             59
HETNAM     C0Z 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H
HETNAM   2 C0Z -INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFON
HETNAM   3 C0Z AMIDE
FORMUL      C0Z    C25 H26 Cl1 N3 O3 S1

RESIDUE   C10     75
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  H29
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 O29
END   
HET    C10             75
HETNAM     C10 HEXAETHYLENE GLYCOL MONODECYL ETHER
FORMUL      C10    C22 H46 O7

RESIDUE   C11     51
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      P      4 C1   O1P  O2P  HP
CONECT      O1P    1 P
CONECT      O2P    2 P    CY1
CONECT      CY1    4 O2P  CY2 HY11 HY12
CONECT      CY2    4 CY1  CY3 HY21 HY22
CONECT      CY3    4 CY2  CY4 HY31 HY32
CONECT      CY4    4 CY3 HY41 HY42 HY43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HP     1 P
CONECT     HY11    1 CY1
CONECT     HY12    1 CY1
CONECT     HY21    1 CY2
CONECT     HY22    1 CY2
CONECT     HY31    1 CY3
CONECT     HY32    1 CY3
CONECT     HY41    1 CY4
CONECT     HY42    1 CY4
CONECT     HY43    1 CY4
END   
HET    C11             51
HETNAM     C11 UNDECYL-PHOSPHINIC ACID BUTYL ESTER
FORMUL      C11    C15 H33 O2 P1

RESIDUE   C12     40
CONECT      C1     3 N2   N3   CA1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CG1  OG1  CA1  HB1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    C12             40
HETSYN     C12 PEPTIDE DERIVED CHROMOPHORE
HETNAM     C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OX
HETNAM   2 C12 OETHYL)-1H-IMIDAZOL-5-OLATE
FORMUL      C12    C15 H18 N3 O4 1-

RESIDUE   C13     42
CONECT      OAA    1 CAS
CONECT      CLB    1 CAT
CONECT      CLC    1 CAU
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAW  HAG
CONECT      CAH    3 CAF  CAW  HAH
CONECT      CAI    3 CAT  CAU  HAI
CONECT      CAJ    3 CAT  CAV  HAJ
CONECT      CAK    3 CAU  CAV  HAK
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  NAP  HAM HAMA
CONECT      CAN    4 CAL  NAQ  HAN HANA
CONECT      CAO    4 NAP  CAV  HAO HAOA
CONECT      NAP    3 CAM  CAO HNAP
CONECT      NAQ    3 CAN  CAS HNAQ
CONECT      NAR    3 CAS  CAW HNAR
CONECT      CAS    3 OAA  NAQ  NAR
CONECT      CAT    3 CLB  CAI  CAJ
CONECT      CAU    3 CLC  CAI  CAK
CONECT      CAV    3 CAJ  CAK  CAO
CONECT      CAW    3 CAG  CAH  NAR
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
CONECT     HNAR    1 NAR
END   
HET    C13             42
HETNAM     C13 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
FORMUL      C13    C17 H19 Cl2 N3 O1

RESIDUE   C14     44
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    C14             44
HETNAM     C14 TETRADECANE
FORMUL      C14    C14 H30

RESIDUE   C15     60
CONECT      C1     4 C2   S1  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   N1  H3C1 H3C2
CONECT      C5     4 C6  H5C1 H5C2 H5C3
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      N1     4 C3   C1N  C2N  C16
CONECT      C1N    4 N1  HCN1 HCN2 HCN3
CONECT      C2N    4 N1  HCN4 HCN5 HCN6
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      S1     4 C1   O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1   H3S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     HCN1    1 C1N
CONECT     HCN2    1 C1N
CONECT     HCN3    1 C1N
CONECT     HCN4    1 C2N
CONECT     HCN5    1 C2N
CONECT     HCN6    1 C2N
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3S    1 O3S
END   
HET    C15             60
HETNAM     C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
FORMUL      C15    C17 H38 N1 O3 S1 1+

RESIDUE   C16     30
CONECT      N41    1 C39
CONECT      C39    2 N41  C32
CONECT      C32    3 C39  C30  C34
CONECT      C30    3 C32  C28  H30
CONECT      C28    3 C30  C26  H28
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C34  C26  H36
CONECT      C26    3 C28  C36  N19
CONECT      N19    3 C26  C21  C15
CONECT      C21    3 N19  O23  C6
CONECT      O23    1 C21
CONECT      C6     3 C21  C4   C8
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C15    3 N19  O17  C8
CONECT      O17    1 C15
CONECT      C8     3 C6   C15  C10
CONECT      C10    3 C8   C13  C1
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C1     3 C2   C10  H1
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H1     1 C1
END   
HET    C16             30
HETNAM     C16 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz
HETNAM   2 C16 onitrile
FORMUL      C16    C16 H10 N2 O2

RESIDUE   C17     33
CONECT      O2C    1 C2
CONECT      C2     3 O2C  O1   C3
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C10  C8
CONECT      C10    3 C9   C4   C5
CONECT      C4     3 C10  C4C  C3
CONECT      C4C    3 C4   O4C  H4'
CONECT      O4C    1 C4C
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O7C
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   H5
CONECT      O7C    2 C7   C7B
CONECT      C7B    4 O7C  C1B H7B1 H7B2
CONECT      C1B    3 C7B  C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  CL3  C2B
CONECT      CL3    1 C3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H4'    1 C4C
END   
HET    C17             33
HETNAM     C17 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYD
HETNAM   2 C17 E
FORMUL      C17    C17 H11 Cl1 O4

RESIDUE   C18     39
CONECT      O2C    1 C2
CONECT      C2     3 O2C  O1   C3
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C10  C8
CONECT      C10    3 C9   C4   C5
CONECT      C4     3 C10  C4C  C3
CONECT      N4C    3 C4C  C4N  H4C
CONECT      C4C    4 C4   N4C H4C1 H4C2
CONECT      C4N    4 N4C H4N1 H4N2 H4N3
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O7C
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   H5
CONECT      O7C    2 C7   C7B
CONECT      C7B    4 O7C  C1B H7B1 H7B2
CONECT      C1B    3 C7B  C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  CL3  C2B
CONECT      CL3    1 C3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      H3     1 C3
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H4C    1 N4C
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H4N3    1 C4N
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
END   
HET    C18             39
HETNAM     C18 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHRO
HETNAM   2 C18 MEN-2-ONE
FORMUL      C18    C18 H16 Cl1 N1 O3

RESIDUE   C19     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N5   C11
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N15
CONECT      C8     3 C3   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C4   C10  H11
CONECT      N15    3 C6  HN15 HN1A
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  N18  O26
CONECT      N18    3 C17  C19  C27
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      O26    1 C17
CONECT      C27    3 N18  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C30  C32  N38
CONECT      C32    3 C27  C31  H32
CONECT      C36    4 C30  C37  C41  C45
CONECT      C37    4 C36  N38  H37 H37A
CONECT      N38    3 C31  C37 HN38
CONECT      C41    4 C36  H41 H41A H41B
CONECT      C45    4 C36  H45 H45A H45B
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    C19             53
HETNAM     C19 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)
HETNAM   2 C19 -4-methylpyridin-2(1H)-one
FORMUL      C19    C24 H23 N5 O1

RESIDUE   C1A     46
CONECT      C1     4 C2   H1   H20  H21
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C8
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C5   C6
CONECT      C6     3 S1   N1   N2
CONECT      N1     2 C6   HN1
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   N3   N4
CONECT      N3     2 C7   HN3
CONECT      N4     3 C7  HN41 HN42
CONECT      C8     3 C4   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    4 C11  S2  H121 H122
CONECT      S2     2 C12  C13
CONECT      C13    3 S2   N5   N6
CONECT      N5     2 C13  HN5
CONECT      N6     3 C13  C14  HN6
CONECT      C14    3 N6   N7   N8
CONECT      N7     2 C14  HN7
CONECT      N8     3 C14 HN81 HN82
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H1     1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H31    1 C3
END   
HET    C1A             46
HETSYN     C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]S
HETSYN   2 C1A ULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)M
HETSYN   3 C1A ETHYL]IMIDOTHIOCARBAMATE
HETNAM     C1A (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carba
HETNAM   2 C1A mimidoylcarbamimidothioate)
FORMUL      C1A    C14 H22 N8 S2

RESIDUE   C1B     63
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31'
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    2 CWX H34'
CONECT      C6X    4 CVX  C7X H421 H422
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    2 C7X H44'
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  O2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C51  C6B
CONECT      C51    4 C5B  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  O54  N55
CONECT      O54    1 C53
CONECT      N55    3 C53 H551 H552
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O2B    2 C2B  H2B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT     H31'    1 CVX
CONECT     H34'    1 OYX
CONECT     H421    1 C6X
CONECT     H422    1 C6X
CONECT     H44'    1 O8X
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT     H551    1 N55
CONECT     H552    1 N55
CONECT      H6B    1 C6B
CONECT      H2B    1 O2B
END   
HET    C1B             63
HETNAM     C1B (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-
HETNAM   2 C1B DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID
FORMUL      C1B    C26 H24 N6 O7

RESIDUE   C1C     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C24
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C21
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C19  H20
CONECT      C21    3 C16  O22  O23
CONECT      O22    2 C21 HO22
CONECT      O23    1 C21
CONECT      C24    3 C9   O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT     HO26    1 O26
END   
HET    C1C             40
HETSYN     C1C 1-(2-carboxynaphth-1yl)-2-naphthoic acid
HETNAM     C1C 1,1'-binaphthalene-2,2'-dicarboxylic acid
FORMUL      C1C    C22 H14 O4

RESIDUE   C1D     61
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12  F13  F14
CONECT      C12    4 C11  N15 H121 H122
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C12  C18  H15
CONECT      C18    3 N15  C19  N23
CONECT      C19    4 C18  N20  O42 H119
CONECT      N20    3 C19  C21  C24
CONECT      C21    3 N20  C22 CL43
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    4 N20  C25 H241 H242
CONECT      C25    4 C24  N28 H251 H252
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C33  C37 H330
CONECT      C33    4 C30  C34  H33 H331
CONECT      C34    4 C33  C35  H34 H341
CONECT      C2     4 C37 H2C1 H2C2 H2C3
CONECT      C35    4 C34  N6   N29 H335
CONECT      C37    4 C30  C2   N29 H337
CONECT      O42    2 C19  H42
CONECT      N6     3 C35 H6N1 H6N2
CONECT     CL43    1 C21
CONECT      N29    3 C35  C37  HN1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 N15
CONECT     H119    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H330    1 C30
CONECT      H33    1 C33
CONECT     H331    1 C33
CONECT      H34    1 C34
CONECT     H341    1 C34
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H335    1 C35
CONECT     H337    1 C37
CONECT      H42    1 O42
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      HN1    1 N29
END   
HET    C1D             61
HETNAM     C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL
HETNAM   2 C1D )-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-
HETNAM   3 C1D 1,4-DIHYDROPYRAZIN-2-OL
FORMUL      C1D    C20 H30 Cl1 F2 N7 O1

RESIDUE   C1E     26
CONECT      OA4    1 CA6
CONECT      CA6    3 OA4  CA5  CB1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4 CLA1  CA2
CONECT     CLA1    1 CA3
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2 HOA3
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    2 CA1 HOA2
CONECT      OA1    1 CA1
CONECT      CB1    3 CA6  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT     HOA3    1 OA3
CONECT     HOA2    1 OA2
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    C1E             26
HETNAM     C1E (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dieno
HETNAM   2 C1E ic acid
FORMUL      C1E    C12 H9 Cl1 O4

RESIDUE   C1F     33
CONECT      C1     3 C2   C6   C40
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O
CONECT      C4     4 C3   C9  H4C1 H4C2
CONECT      C6     4 C1  H6C1 H6C2 H6C3
CONECT      O      2 C3   C40
CONECT      C7     4 C12 H7C1 H7C2 H7C3
CONECT      C9     4 C4   C70 H9C1 H9C2
CONECT      C11    4 C40  C12 H111 H112
CONECT      C40    3 C1   O    C11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C70    3 C9   O3   O4
CONECT      O1     1 C13
CONECT      C13    3 C2   O1   O2
CONECT      O2     2 C13  H2
CONECT      O3     1 C70
CONECT      O4     2 C70  H4
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2     1 O2
CONECT      H4     1 O4
END   
HET    C1F             33
HETNAM     C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
FORMUL      C1F    C12 H16 O5

RESIDUE   C1G     56
CONECT      C2     3 C11  O1   N3
CONECT      C4     4 C5   C6   N3   H1
CONECT      C5     4 C4   H2   H3   H4
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   S9   H6
CONECT      C11    4 C2   C12  C15  C14
CONECT      C12    4 C11  C13  H7   H8
CONECT      C15    3 C11  O16  N17
CONECT      C18    4 C19  N17  C26  H9
CONECT      C19    4 C18  C20  H10  H11
CONECT      C21    4 N22  C20  H12  H13
CONECT      N22    3 C21  C23  H14
CONECT      C23    3 N22  O25  N24
CONECT      O25    1 C23
CONECT      O1     1 C2
CONECT      N3     3 C2   C4   H15
CONECT      S9     2 C8   C10
CONECT      C10    3 C6   S9   H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C11  C13  H19  H20
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H21
CONECT      C20    4 C19  C21  H22  H23
CONECT      N24    3 C23  H24  H25
CONECT      C26    4 C18  N27  H26  H27
CONECT      N27    3 C26  H28  H29
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N22
CONECT      H15    1 N3
CONECT      H16    1 C10
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N17
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 N24
CONECT      H25    1 N24
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 N27
CONECT      H29    1 N27
END   
HET    C1G             56
HETNAM     C1G N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~
HETNAM   2 C1G -[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxa
HETNAM   3 C1G mide
FORMUL      C1G    C18 H29 N5 O3 S1

RESIDUE   C1H     45
CONECT      OAA    1 NAB
CONECT      NAB    3 OAA  OAE  ONA
CONECT      OAC    1 CAK
CONECT      OAD    1 SAO
CONECT      OAE    2 NAB  CAF
CONECT      CAF    4 OAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAC  OAJ  CAL
CONECT      CAL    3 CAK  CAM  CAU
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  SAO  CAW
CONECT      SAO    4 OAD  CAN  NAP  OAX
CONECT      NAP    3 SAO  CAQ HNAP
CONECT      CAQ    3 NAP  NAR  SAY
CONECT      NAR    2 CAQ  NAS
CONECT      NAS    2 NAR  CAZ
CONECT      OAT    1 SBA
CONECT      CAU    3 CAL  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAN  CAV  HAW
CONECT      OAX    1 SAO
CONECT      SAY    2 CAQ  CAZ
CONECT      CAZ    3 NAS  SAY  SBA
CONECT      SBA    4 OAT  CAZ  NBB  OBC
CONECT      NBB    3 SBA HNBB HNBA
CONECT      OBC    1 SBA
CONECT      ONA    1 NAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAM    1 CAM
CONECT     HNAP    1 NAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HNBB    1 NBB
CONECT     HNBA    1 NBB
END   
HET    C1H             45
HETNAM     C1H 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl
HETNAM   2 C1H )sulfamoyl]benzoate
FORMUL      C1H    C13 H15 N5 O9 S3

RESIDUE   C1I     71
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     4 N2   C6   C18  H4
CONECT      C6     4 C4   C7  H61C H62C
CONECT      C7     4 C6   C8   O11  C14
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   O11  C12  C28
CONECT      O11    2 C7   C10
CONECT      C12    3 C10  C13  C21
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C7   C13  C15
CONECT      C15    4 C14  O17  C18  H15
CONECT      O17    2 C15  H17
CONECT      C18    4 C4   C15  O20  H18
CONECT      O20    2 C18  H20
CONECT      C21    3 C12  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  C28
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26  C29  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C10  C23  C27  H28
CONECT      C29    3 C25  C30  C38
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  N33  H32
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  C37
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C29  C37  H38
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H18    1 C18
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H28    1 C28
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H20    1 O20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H38    1 C38
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
END   
HET    C1I             71
HETNAM     C1I CORTISTATIN A
FORMUL      C1I    C30 H36 N2 O3

RESIDUE   C1J     50
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C02  H14
CONECT      C01    4 C02  C03  H15  H16
CONECT      C02    4 NH2  C01  H17  H18
CONECT      C03    4 C01  C04  H19  H20
CONECT      C04    4 C03  C05  H21  H22
CONECT      C05    4 C04  C06  H23  H24
CONECT      C06    4 C05  C07  H25  H26
CONECT      C07    4 C06  C08  H27  H28
CONECT      C08    4 C07  H29  H30  H31
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 NH2
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C05
CONECT      H24    1 C05
CONECT      H25    1 C06
CONECT      H26    1 C06
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C08
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    C1J             50
HETNAM     C1J N~5~-(N-octylcarbamimidoyl)-L-ornithine
FORMUL      C1J    C14 H30 N4 O2

RESIDUE   C1K     40
CONECT      CAI    4 CAF  CAL HAI1 HAI2
CONECT      CAF    4 CAI  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAJ HAG1 HAG2
CONECT      CAJ    4 CAG  CAL HAJ1 HAJ2
CONECT      CAL    4 CAI  CAJ  NAK  HAL
CONECT      NAK    3 CAL  CAQ  HAK
CONECT      CAQ    4 NAK  CAO  CAP  HAQ
CONECT      CAO    4 CAQ  OAD  CAM  HAO
CONECT      OAD    2 CAO  HAD
CONECT      CAM    4 CAO  OAB  CAN  HAM
CONECT      OAB    2 CAM  HAB
CONECT      CAN    4 CAM  OAC  CAP  HAN
CONECT      OAC    2 CAN  HAC
CONECT      CAP    4 CAQ  CAN  CAH  HAP
CONECT      CAH    4 CAP  OAA HAH1 HAH2
CONECT      OAA    2 CAH  HAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAL    1 CAL
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 NAK
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAD    1 OAD
CONECT      HAM    1 CAM
CONECT      HAB    1 OAB
CONECT      HAN    1 CAN
CONECT      HAC    1 OAC
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAA    1 OAA
END   
HET    C1K             40
HETNAM     C1K (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)c
HETNAM   2 C1K yclopentane-1,2,3-triol
FORMUL      C1K    C12 H23 N1 O4

RESIDUE   C1L     46
CONECT      C5     3 C2   C10  H5
CONECT      C14    3 C9   C10  H14
CONECT      C2     3 C5   C1   C4
CONECT      C3     3 C1   C7   C6
CONECT      C9     3 C14  C4   C17
CONECT      C1     3 C2   C3   C18
CONECT      C4     3 C2   C9   N8
CONECT      C10    3 C5   C14  O15
CONECT      C7     3 C3   C13  N12
CONECT      C6     3 C3   N8   N11
CONECT      C20    4 C21  N19  H20 H20A
CONECT      C24    4 C23  N19  H24 H24A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      C23    4 C24  O22  H23 H23A
CONECT      C17    4 C9   H17 H17A H17B
CONECT      C13    4 C7   H13 H13A H13B
CONECT      C16    4 O15  H16 H16A H16B
CONECT      C18    4 C1   N19  H18 H18A
CONECT      N8     2 C4   C6
CONECT      N11    3 C6   N12 HN11
CONECT      N12    2 C7   N11
CONECT      N19    3 C20  C24  C18
CONECT      O22    2 C21  C23
CONECT      O15    2 C10  C16
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN11    1 N11
END   
HET    C1L             46
HETNAM     C1L 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyra
HETNAM   2 C1L zolo[3,4-b]quinoline
FORMUL      C1L    C18 H22 N4 O2

RESIDUE   C1M     17
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   N12
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
END   
HET    C1M             17
HETSYN     C1M INHIBITOR OF THROMBIN
HETNAM     C1M 1-(4-CHLOROPHENYL)-1H-TETRAZOLE
FORMUL      C1M    C7 H5 Cl1 N4

RESIDUE   C1N     80
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C16  C17  H12
CONECT      C13    4 C14  C15  C17  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C12  O18  N19
CONECT      C17    4 C12  C13 H171 H172
CONECT      O18    1 C16
CONECT      N19    3 C16  C20  H19
CONECT      C20    4 N19  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    3 C20  N26  O29
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28  C30  H27
CONECT      C28    4 C27  C33 H281 H282
CONECT      O29    1 C25
CONECT      C30    3 C27  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  F1  H321 H322
CONECT      C33    3 C28  C35  C39
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C33  C38  H39
CONECT      O40    2 C37  H40
CONECT      F1     1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 O40
END   
HET    C1N             80
HETSYN     C1N CBZ-LEU-LEU-TYR-CH2F
HETNAM     C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDRO
HETNAM   2 C1N XYBENZYL)-2-OXOPROPYL]LEUCINAMIDE
FORMUL      C1N    C30 H40 F1 N3 O6

RESIDUE   C1O      2
CONECT      CU4    1 O3
CONECT      O3     1 CU4
END   
HET    C1O              2
HETNAM     C1O CU-O LINKAGE
FORMUL      C1O    Cu1 O1

RESIDUE   C1P     76
CONECT      N1     3 C15  C2   HN1
CONECT      C15    3 N1   O16  N9
CONECT      O16    1 C15
CONECT      N9     3 C15  C14  C10
CONECT      C14    4 N9   C13 H141 H142
CONECT      C13    4 C14  O12 H131 H132
CONECT      O12    2 C13  C11
CONECT      C11    4 O12  C10 H111 H112
CONECT      C10    4 N9   C11 H101 H102
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     3 C2   O4   N28
CONECT      O4     1 C3
CONECT      N28    3 C3   C19  H28
CONECT      C19    4 N28  C18  C20  H19
CONECT      C18    4 C19  C17  H18  H38
CONECT      C17    4 C18  S33  H17  H39
CONECT      S33    4 C17  O34  O35  C32
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C32    3 S33  C36  C31
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C36  C29  H37
CONECT      C29    3 C37  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C32  C30  H31
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      HN1    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2     1 C2
CONECT      H28    1 N28
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H38    1 C18
CONECT      H39    1 C17
END   
HET    C1P             76
HETSYN     C1P K11017, bound form
HETNAM     C1P N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(pheny
HETNAM   2 C1P lsulfonyl)pentan-3-yl]-L-leucinamide
FORMUL      C1P    C28 H39 N3 O5 S1

RESIDUE   C1Q    121
CONECT      O25    1 C25
CONECT      C25    3 O25  C26  N
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  CI   H34 H34A
CONECT      CI     3 C34  CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      N      3 C25  C17  HN
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      HN     1 N
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C1Q            121
HETSYN     C1Q (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSY
HETSYN   2 C1Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C1Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 C1Q ,3-dihydroxyheptadecyl}-10-phenyldecanamide
FORMUL      C1Q    C40 H71 N1 O9

RESIDUE   C1R     28
CONECT      C1     4 C2   N6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C1   C5   HN6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      O12    1 C10
CONECT      C10    3 C9   O12  H10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
END   
HET    C1R             28
HETSYN     C1R 4-PIPERIDIN-4-YLBUTANAL
HETNAM     C1R 4-PIPERIDINEBUTYRATE
FORMUL      C1R    C9 H17 N1 O1

RESIDUE   C1S     22
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   CZ   H7   H8
CONECT      CZ     3 CE   CH   H9
CONECT      CH     3 CZ   H11  H12
CONECT      OXT    2 C    HXT
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CE
CONECT      H8     1 CE
CONECT      H9     1 CZ
CONECT      H11    1 CH
CONECT      H12    1 CH
CONECT      HXT    1 OXT
END   
HET    C1S             22
HETNAM     C1S 3-(prop-2-en-1-yldisulfanyl)-L-alanine
FORMUL      C1S    C6 H11 N1 O2 S2

RESIDUE   C1T     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   C6   SG   H1
CONECT      C2     4 C1   C3   O9   H20
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   O11
CONECT      C7     4 C4   H7   H7A  H13
CONECT      O8     2 C5   HO8
CONECT      O9     2 C2   HO9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 C1   CB
CONECT      O10    1 C3
CONECT      O11    1 C6
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H20    1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H13    1 C7
CONECT      HXT    1 OXT
END   
HET    C1T             31
HETNAM     C1T S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-e
HETNAM   2 C1T n-1-yl]-L-cysteine
FORMUL      C1T    C10 H13 N1 O6 S1

RESIDUE   C1U     50
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAF    3 CAG  CAJ  H4
CONECT      CAG    3 CAF  CAT  H5
CONECT      CAH    3 CAR  CAS  H6
CONECT      CAI    3 CAR  CAT  H7
CONECT      CAJ    4 CAF  CAK  H8   H9
CONECT      CAK    4 CAJ  CAN  H10  H11
CONECT      CAL    4 CAM  CAO  H12  H13
CONECT      CAM    4 CAL  CAV  H14  H15
CONECT      CAN    4 CAK  CAW  H16  H17
CONECT      CAO    4 CAL  CAW  H18  H19
CONECT      CAQ    3 CAU  OAB  OAQ
CONECT      CAR    3 CAH  CAI  OAC
CONECT      CAS    3 CAH  CAU  OAD
CONECT      CAT    3 CAG  CAI  CAU
CONECT      CAU    3 CAQ  CAS  CAT
CONECT      CAV    4 CAA  CAM  OAV  H20
CONECT      CAW    4 CAN  CAO  OAE  H21
CONECT      OAB    2 CAQ  H22
CONECT      OAC    2 CAR  H23
CONECT      OAD    2 CAS  H24
CONECT      OAE    2 CAW  H25
CONECT      OAQ    1 CAQ
CONECT      OAV    2 CAV  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAV
CONECT      H21    1 CAW
CONECT      H22    1 OAB
CONECT      H23    1 OAC
CONECT      H24    1 OAD
CONECT      H25    1 OAE
CONECT      H26    1 OAV
END   
HET    C1U             50
HETNAM     C1U 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-
HETNAM   2 C1U 4,6-bis(oxidanyl)benzoic acid
FORMUL      C1U    C18 H26 O6

RESIDUE   C1V     38
CONECT      OAD    2 CAT  HAD
CONECT      CAT    3 OAD  CAZ  CAU
CONECT      CAZ    3 CAT  CAY  CAW
CONECT      CAU    3 CAT  CAE  CAX
CONECT      CAE    2 CAU  NAA
CONECT      NAA    1 CAE
CONECT      CAX    3 CAU  OAB  NAO
CONECT      OAB    1 CAX
CONECT      NAO    3 CAX  CAY  HAO
CONECT      CAY    3 CAZ  NAO  SAP
CONECT      SAP    2 CAY  CAN
CONECT      CAN    3 SAP  CAW  HAN
CONECT      CAW    3 CAZ  CAN  CAS
CONECT      CAS    3 CAW  CAL  CAK
CONECT      CAL    3 CAS  CAJ  HAL
CONECT      CAJ    3 CAL  CAR  HAJ
CONECT      CAK    3 CAS  CAI  HAK
CONECT      CAI    3 CAK  CAR  HAI
CONECT      CAR    3 CAJ  CAI  CAV
CONECT      CAV    3 CAR  CAM  CAQ
CONECT      CAM    3 CAV  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAQ    3 CAV  CAH  OAC
CONECT      OAC    2 CAQ  HAC
CONECT      HAD    1 OAD
CONECT      HAO    1 NAO
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAC    1 OAC
END   
HET    C1V             38
HETNAM     C1V 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanyliden
HETNAM   2 C1V e-7H-thieno[2,3-b]pyridine-5-carbonitrile
FORMUL      C1V    C20 H12 N2 O3 S1

RESIDUE   C1W     37
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C8   C6   CL1
CONECT      C8     3 C7   N1   H5
CONECT      C9     3 N2   N1   N3
CONECT      C10    3 C11  C15  N3
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  CL
CONECT      C15    3 C10  C14  H9
CONECT      C16    3 C13  O1   O
CONECT      F      1 C2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    N
CONECT      C      3 C1   C5   H
CONECT      N      3 C5   C6   H4
CONECT      C6     3 C7   N    N2
CONECT      N2     2 C9   C6
CONECT      N1     2 C8   C9
CONECT      CL1    1 C7
CONECT      N3     3 C9   C10  H6
CONECT      CL     1 C14
CONECT      O1     2 C16  H10
CONECT      O      1 C16
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H5     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H3     1 C4
CONECT      H      1 C
CONECT      H4     1 N
CONECT      H6     1 N3
CONECT      H10    1 O1
END   
HET    C1W             37
HETNAM     C1W 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]py
HETNAM   2 C1W rimidin-2-yl]amino]benzoic acid
FORMUL      C1W    C17 H11 Cl2 F1 N4 O2

RESIDUE   C1X     51
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   S6  H7C1 H7C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S6     2 C7   C5
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    C1X             51
HETSYN     C1X 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-
HETSYN   2 C1X THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
HETNAM     C1X (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)D
HETNAM   2 C1X IHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE
FORMUL      C1X    C16 H26 N2 O6 S1

RESIDUE   C1Y     41
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      C10    4 N1'  C9   H1   H2
CONECT      C20    4 C21  C4'  H3   H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C8     3 C9   N7   H7
CONECT      C22    4 C21  H8   H9   H10
CONECT      O3'    2 C3'  H11
CONECT      C3'    4 O3'  C2'  C4'  H12
CONECT      C2'    4 C3'  N1'  H13  H14
CONECT      N1'    3 C10  C2'  C1'
CONECT      C1'    4 N1'  C4'  H16  H17
CONECT      C4'    4 C20  C3'  C1'  H18
CONECT      C9     3 C4   C10  C8
CONECT      N3     2 C4   C2
CONECT      N7     3 C5   C8   H19
CONECT      N6     3 C6   H20  H21
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C8
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 O3'
CONECT      H12    1 C3'
CONECT      H13    1 C2'
CONECT      H14    1 C2'
CONECT      H16    1 C1'
CONECT      H17    1 C1'
CONECT      H18    1 C4'
CONECT      H19    1 N7
CONECT      H20    1 N6
CONECT      H21    1 N6
CONECT      H22    1 C2
END   
HET    C1Y             41
HETSYN     C1Y 5'-deoxy-5'-Propyl-DADMe-Immucillin-A
HETNAM     C1Y (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 C1Y hyl]-4-propylpyrrolidin-3-ol
FORMUL      C1Y    C14 H21 N5 O1

RESIDUE   C1Z     58
CONECT      PD     4 O1D  O2D  O3D  O3C
CONECT      O1D    1 PD
CONECT      O2D    2 PD   H2
CONECT      O3D    2 PD   H3
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H4
CONECT      O3G    2 PG   H5
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H6
CONECT      O3B    2 PG   PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H17
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H7   H8
CONECT      C4'    4 C5'  O4'  C3'  H9
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H10
CONECT      O3'    2 C3'  PC
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H14
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H15  H16
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N9   C5   N3
CONECT      PC     4 O3'  O1C  O2C  O3C
CONECT      O1C    1 PC
CONECT      O2C    2 PC   H18
CONECT      O3C    2 PD   PC
xxCONECT      H2     1 O2D
xxCONECT      H3     1 O3D
xxCONECT      H4     1 O2G
xxCONECT      H5     1 O3G
xxCONECT      H6     1 O2B
xxCONECT      H17    1 O1A
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C4'
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 C8
CONECT      H15    1 N2
CONECT      H16    1 N2
CONECT      H1     1 N3
xxCONECT      H18    1 O2C
END   
HET    C1Z             58
HETNAM     C1Z guanosine 3'-diphosphate 5'-triphosphate
FORMUL      C1Z    C10 H18 N5 O20 P5

RESIDUE   C20     92
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C9   H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C5   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  HN1
CONECT      C12    4 N11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  O21  C22  H20
CONECT      O21    2 C20  HO1
CONECT      C22    4 C20  N23 H221 H222
CONECT      N23    3 C22  C24  N31
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N31    3 N23  C32  HN3
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  N35  C36  H34
CONECT      N35    3 C34  C39  HN5
CONECT      C36    4 C34  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    3 N35  O40  C41
CONECT      O40    1 C39
CONECT      C41    4 C39 H411 H412 H413
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HO1    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN3    1 N31
CONECT      H34    1 C34
CONECT      HN5    1 N35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    C20             92
HETSYN     C20 CGP 53820
HETNAM     C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH
HETNAM   2 C20 -ACETYL
FORMUL      C20    C31 H51 N5 O5

RESIDUE   C21     12
CONECT      O8     1 C6
CONECT      C6     3 O8   O7   C4
CONECT      O7     2 C6   HO7
CONECT      C4     3 C6   S5   C3
CONECT      S5     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S5   C2   H1
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    C21             12
HETNAM     C21 THIOPHENE-2-CARBOXYLIC ACID
FORMUL      C21    C5 H4 O2 S1

RESIDUE   C22     13
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CL     1 CB
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CL   CA   HB   HBA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    C22             13
HETNAM     C22 3-chloro-L-alanine
FORMUL      C22    C3 H6 Cl1 N1 O2

RESIDUE   C23     52
CONECT      O2     1 C14
CONECT      C14    3 O2   C15  C2
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C2     3 C14  O    C1
CONECT      O      2 C2   C3
CONECT      C3     3 O    C13  C4
CONECT      C13    3 C3   C1   C7
CONECT      C1     3 C2   C13  C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C7     3 C13  C6   O1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  N   H111 H112
CONECT      N      3 C11  C10  H
CONECT      C10    4 N    C9  H101 H102
CONECT      C9     4 C8   C10 H91C H92C
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H4     1 C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H      1 N
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    C23             52
HETNAM     C23 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-
HETNAM   2 C23 phenylpropan-1-one
FORMUL      C23    C23 H25 N1 O3

RESIDUE   C24     66
CONECT      C2     3 N10  C3   C1
CONECT      N10    3 C2   C11 H10N
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  N16  N13
CONECT      N16    2 C12  C15
CONECT      C15    3 N16  C18  C14
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C40  C20
CONECT      C40    3 C19  O21  N22
CONECT      O21    1 C40
CONECT      N22    3 C40  C23  C29
CONECT      C23    3 N22  C24  N28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C23  C27
CONECT      C29    4 N22  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C14  H21
CONECT      C14    3 C15  C21  N13
CONECT      N13    3 C12  C14  C17
CONECT      C17    4 N13 H171 H172 H173
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   N9   N8
CONECT      N9     2 C7   HN9
CONECT      N8     3 C7  HN81 HN82
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT     H10N    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    C24             66
HETNAM     C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3
HETNAM   2 C24 H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIO
HETNAM   3 C24 NIC ACID ETHYL ESTER
FORMUL      C24    C27 H29 N7 O3

RESIDUE   C25     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C25             35
HETNAM     C25 CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C25    C9 H14 N3 O8 P1

RESIDUE   C26     31
CONECT      O4     1 S1
CONECT      S1     4 O4   O2   O3   O1
CONECT      O2     1 S1
CONECT      O3     2 S1   H3
CONECT      O1     2 S1   C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   C7   C3   H2
CONECT      C7     4 C2   C8  H7C1 H7C2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    C26             31
HETNAM     C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID
FORMUL      C26    C8 H18 O4 S1

RESIDUE   C27     51
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C26
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C26
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  N24
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    3 N21  N24  N25
CONECT      N24    2 C16  C23
CONECT      N25    3 C23 H251 H252
CONECT      C26    3 C9   C13  H26
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H26    1 C26
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    C27             51
HETNAM     C27 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d
HETNAM   2 C27 imethyl-5,6-dihydropyrimidin-4(3H)-one
FORMUL      C27    C21 H25 N3 O2

RESIDUE   C28     58
CONECT      C2     3 C1   C3   F7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   C10  H8
CONECT      F7     1 C2
CONECT      N9     3 C8   C11  HN9
CONECT      C10    4 C8   F22  F23  F24
CONECT      C11    4 N9   C12  C13  H11
CONECT      C12    3 C11  N16  O17
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    4 C13  N15  O21  O25
CONECT      N15    3 S14  C26  C30
CONECT      N16    3 C12  C18 HN16
CONECT      O17    1 C12
CONECT      C18    4 N16  C19  C20  C31
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C18  C19 H201 H202
CONECT      O21    1 S14
CONECT      F22    1 C10
CONECT      F23    1 C10
CONECT      F24    1 C10
CONECT      O25    1 S14
CONECT      C26    4 N15  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 N15  C29 H301 H302
CONECT      N32    3 C31 H321 H322
CONECT      C31    4 C18  N32 H311 H312
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    C28             58
HETNAM     C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONY
HETNAM   2 C28 L)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-
HETNAM   3 C28 L-ALANINAMIDE
FORMUL      C28    C19 H26 F4 N4 O4 S1

RESIDUE   C29     25
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C7
CONECT      O13    2 C12  H1
CONECT      C7     3 C12  C3   C11
CONECT      C3     3 C7   C1   H2
CONECT      C1     3 C3   O4   C2
CONECT      O4     2 C1   C8
CONECT      C8     4 O4   C9   H3   H10
CONECT      C9     4 C8   N5   H4   H11
CONECT      N5     3 C9   C10  C2
CONECT      C10    4 N5   H5   H6   H7
CONECT      C2     3 C1   N5   C6
CONECT      C6     3 C2   C11  H8
CONECT      C11    3 C7   C6   H9
CONECT      H1     1 O13
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C6
CONECT      H9     1 C11
CONECT      H10    1 C8
CONECT      H11    1 C9
END   
HET    C29             25
HETNAM     C29 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic ac
HETNAM   2 C29 id
FORMUL      C29    C10 H11 N1 O3

RESIDUE   C2A     17
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   HC1  HC2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   H6
CONECT      CL8    1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    C2A             17
HETSYN     C2A INHIBITOR OF THROMBIN
HETNAM     C2A 1-(3-CHLOROPHENYL)METHANAMINE
FORMUL      C2A    C7 H8 Cl1 N1

RESIDUE   C2B     17
CONECT      N1     3 CB  HN11 HN12
CONECT      CB     4 N1   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  CL
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CL     1 CZ
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    C2B             17
HETNAM     C2B 1-(4-CHLOROPHENYL)METHANAMINE
FORMUL      C2B    C7 H8 Cl1 N1

RESIDUE   C2C      3
CONECT      CU2    1 CL
CONECT      CL     2 CU2  CU3
CONECT      CU3    1 CL
END   
HET    C2C              3
HETNAM     C2C CU-CL-CU LINKAGE
FORMUL      C2C    Cl1 Cu2

RESIDUE   C2D     62
CONECT      O1     2 C20  H1
CONECT      CL2    1 C6
CONECT      CL3    1 C17
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 CL2  C4   C8
CONECT      C7     3 C5   C9   S10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   C12
CONECT      S10    2 C7   C11
CONECT      C11    3 S10  C12  H11
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  N18 H161 H162
CONECT      C17    4 CL3  N18  C19 H117
CONECT      N18    3 C16  C17  C20
CONECT      C19    4 C17  N21  H19 H191
CONECT      C20    4 O1   N18  C22 H220
CONECT      N21    2 C19  C22
CONECT      C22    3 C20  N21  N23
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C27 H251 H252
CONECT      C26    4 C27  C28  H26 H261
CONECT      C27    4 C25  C26  N29 H227
CONECT      C28    4 C26  C30  H28 H281
CONECT      N29    3 C27  C31  HN1
CONECT      C30    4 C28  C31  H30 H301
CONECT      C31    4 N29  C30  H31 H311
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H117    1 C17
CONECT      H19    1 C19
CONECT     H191    1 C19
CONECT     H220    1 C20
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H261    1 C26
CONECT     H227    1 C27
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT      H31    1 C31
CONECT     H311    1 C31
CONECT      HN1    1 N29
END   
HET    C2D             62
HETNAM     C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMIN
HETNAM   2 C2D O}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRA
HETNAM   3 C2D ZIN-2-OL
FORMUL      C2D    C22 H31 Cl2 N5 O1 S1

RESIDUE   C2E     70
CONECT      P1     4 O2P  O1P  O5'  O3A
CONECT      O2P    2 P1  HO2P
CONECT      O1P    1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P11
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P11    4 O3'  O21  O11  O5A
CONECT      O21    2 P11 HO21
CONECT      O11    1 P11
CONECT      O5A    2 P11  C5A
CONECT      C5A    4 O5A  C4A H511 H512
CONECT      C4A    4 C5A  O4A  C3A  H4A
CONECT      O4A    2 C4A  C1A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 P1   C3A
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C1A    4 O4A  C2A  N91  H1A
CONECT      N91    3 C1A  C81  C41
CONECT      C81    3 N91  N71  H81
CONECT      N71    2 C81  C51
CONECT      C51    3 N71  C61  C41
CONECT      C61    3 C51  O61  N11
CONECT      O61    1 C61
CONECT      N11    3 C61  C21 HN11
CONECT      C21    3 N11  N21  N31
CONECT      N21    3 C21 HN24 HN23
CONECT      N31    2 C21  C41
CONECT      C41    3 N91  C51  N31
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT     HO21    1 O21
CONECT     H511    1 C5A
CONECT     H512    1 C5A
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H1A    1 C1A
CONECT      H81    1 C81
CONECT     HN11    1 N11
CONECT     HN24    1 N21
CONECT     HN23    1 N21
END   
HET    C2E             70
HETSYN     C2E c-di-GMP; Cyclic diguanosine monophosphate
HETNAM     C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12
HETNAM   2 C2E -tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:
HETNAM   3 C2E 3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9
HETNAM   4 C2E -diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)
FORMUL      C2E    C20 H24 N10 O14 P2

RESIDUE   C2F     58
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C15  HN1
CONECT      C11    4 N5  H111 H112 H113
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    C2F             58
HETNAM     C2F 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
FORMUL      C2F    C20 H25 N7 O6

RESIDUE   C2G     51
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  HC1
CONECT      C2'    4 C1'  O2'  C3'  HC2
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  C4'  O3'  HC3
CONECT      C4'    4 C3'  O4'  C5'  HC4
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   C3G
CONECT      O1G    2 C1G  H1G
CONECT      C1G    4 O1G  C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  HOG
CONECT      C3G    4 O3B  C2G H3G1 H3G2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HC1    1 C1'
CONECT      HC2    1 C2'
CONECT      HO2    1 O2'
CONECT      HC3    1 C3'
CONECT      HC4    1 C4'
CONECT      HO3    1 O3'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
CONECT      H1G    1 O1G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT      HOG    1 O2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
END   
HET    C2G             51
HETSYN     C2G CYTIDINE 5'-DIPHOSPHOGLYCEROL
HETNAM     C2G [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER
FORMUL      C2G    C12 H21 N3 O13 P2

RESIDUE   C2H      4
CONECT      C      2 C1   H2
CONECT      C1     2 C    H4
CONECT      H2     1 C
CONECT      H4     1 C1
END   
HET    C2H              4
HETSYN     C2H ethyne
HETNAM     C2H acetylene
FORMUL      C2H    C2 H2

RESIDUE   C2I     66
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C1A    4 C2A  N91  O4A  H2
CONECT      C2     3 N1   N3   H3
CONECT      C2'    4 C1'  C3'  O2'  H4
CONECT      C21    3 N11  N31  H5
CONECT      C2A    4 C1A  C3A  O2A  H6
CONECT      C3'    4 C2'  C4'  O3'  H7
CONECT      C3A    4 C2A  C4A  O3A  H8
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H9
CONECT      C41    3 C51  N31  N91
CONECT      C4A    4 C3A  C5A  O4A  H10
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      C51    3 C41  C61  N71
CONECT      C5A    4 C4A  O5A  H13  H14
CONECT      C6     3 C5   N1   O6
CONECT      C61    3 C51  N11  O61
CONECT      C8     3 N7   N9   H15
CONECT      C81    3 N71  N91  H16
CONECT      N1     2 C2   C6
CONECT      N11    2 C21  C61
CONECT      N3     3 C2   C4   H18
CONECT      N31    3 C21  C41  H17
CONECT      N7     2 C5   C8
CONECT      N71    2 C51  C81
CONECT      N9     3 C1'  C4   C8
CONECT      N91    3 C1A  C41  C81
CONECT      O11    2 P11  H19
CONECT      O1P    2 P1   H20
CONECT      O2'    2 C2'  H21
CONECT      O21    1 P11
CONECT      O2A    2 C2A  H22
CONECT      O2P    1 P1
CONECT      O3'    2 C3'  P11
CONECT      O3A    2 C3A  P1
CONECT      O4'    2 C1'  C4'
CONECT      O4A    2 C1A  C4A
CONECT      O5'    2 C5'  P1
CONECT      O5A    2 C5A  P11
CONECT      O6     1 C6
CONECT      O61    1 C61
CONECT      P1     4 O1P  O2P  O3A  O5'
CONECT      P11    4 O11  O21  O3'  O5A
CONECT      H1     1 C1'
CONECT      H2     1 C1A
CONECT      H3     1 C2
CONECT      H4     1 C2'
CONECT      H5     1 C21
CONECT      H6     1 C2A
CONECT      H7     1 C3'
CONECT      H8     1 C3A
CONECT      H9     1 C4'
CONECT      H10    1 C4A
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C5A
CONECT      H14    1 C5A
CONECT      H15    1 C8
CONECT      H16    1 C81
CONECT      H18    1 N3
xxCONECT      H19    1 O11
xxCONECT      H20    1 O1P
CONECT      H21    1 O2'
CONECT      H22    1 O2A
CONECT      H17    1 N31
END   
HET    C2I             66
HETNAM     C2I 9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxi
HETNAM   2 C2I danyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-p
HETNAM   3 C2I urin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diph
HETNAM   4 C2I osphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-
HETNAM   5 C2I 6-one
FORMUL      C2I    C20 H22 N8 O14 P2

RESIDUE   C2J     37
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C4   C8   C17
CONECT      C8     3 C7   C9   H5
CONECT      C11    3 C10  N1   N2
CONECT      O1     2 C1   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   C16
CONECT      N1     3 C11  C12  H8
CONECT      C12    3 N1   O2   C13
CONECT      O2     1 C12
CONECT      C13    4 C12  C14  C15  H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C13  C14  H12  H13
CONECT      N2     3 C11  N3   H14
CONECT      N3     2 N2   C16
CONECT      C16    3 C10  N3   C17
CONECT      C17    3 C7   C16  H15
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 O1
CONECT      H7     1 C9
CONECT      H8     1 N1
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N2
CONECT      H15    1 C17
END   
HET    C2J             37
HETNAM     C2J N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarb
HETNAM   2 C2J oxamide
FORMUL      C2J    C17 H15 N3 O2

RESIDUE   C2K     63
CONECT      CL1    1 CBB
CONECT      CBB    3 CL1  CD2  CBE
CONECT      CD2    3 CBB  CG   H1
CONECT      CG     3 CD2  CB   CD1
CONECT      CB     4 CG   CA   H2   H3
CONECT      CD1    3 CG   CAK  H4
CONECT      CAK    3 CD1  CBE  H5
CONECT      CBE    3 CBB  CAK  OAX
CONECT      OAX    2 CBE  CAQ
CONECT      CAQ    4 OAX  CAO  H6   H7
CONECT      CAO    4 CAQ  CAP  H8   H9
CONECT      CAP    4 CAO  CAR  H10  H11
CONECT      CAR    4 CAP  OAY  H12  H13
CONECT      OAY    2 CAR  CBF
CONECT      CBF    3 OAY  CAN  CBG
CONECT      CAN    3 CBF  CBD  H14
CONECT      CBD    3 CAN  CBI  CAJ
CONECT      CBI    4 CBD  FAE  FAF  FAD
CONECT      FAE    1 CBI
CONECT      FAF    1 CBI
CONECT      FAD    1 CBI
CONECT      CAJ    3 CBD  CAL  H15
CONECT      CAL    3 CAJ  CBG  H16
CONECT      CBG    3 CBF  CAL  CAZ
CONECT      CAZ    3 CBG  OAB  N
CONECT      OAB    1 CAZ
CONECT      N      3 CAZ  CA   H17
CONECT      CA     4 CB   N    C    H18
CONECT      C      3 CA   O    NAW
CONECT      O      1 C
CONECT      NAW    3 C    CBJ  H19
CONECT      CBJ    4 NAW  CAH  CAS  CAT
CONECT      CAH    4 CBJ  NAA  H20  H21
CONECT      NAA    3 CAH  H22  H23
CONECT      CAS    4 CBJ  CAT  H25  H26
CONECT      CAT    4 CBJ  CAS  H27  H28
CONECT      H1     1 CD2
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CD1
CONECT      H5     1 CAK
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAN
CONECT      H15    1 CAJ
CONECT      H16    1 CAL
CONECT      H17    1 N
CONECT      H18    1 CA
CONECT      H19    1 NAW
CONECT      H20    1 CAH
CONECT      H21    1 CAH
CONECT      H22    1 NAA
CONECT      H23    1 NAA
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAT
CONECT      H28    1 CAT
END   
HET    C2K             63
HETNAM     C2K (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-
HETNAM   2 C2K 5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatr
HETNAM   3 C2K icyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hex
HETNAM   4 C2K aene-3-carboxamide
FORMUL      C2K    C25 H27 Cl1 F3 N3 O4

RESIDUE   C2L     48
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      C7     4 C5   H71  H72  H73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    C2L             48
HETNAM     C2L 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE
FORMUL      C2L    C13 H22 N3 O9 P1

RESIDUE   C2M     27
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N4
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 N1   C4   C12
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   CL2
CONECT      C9     3 C8   C10  CL1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C3  HN41 HN42
CONECT      C12    4 C5  H121 H122 H123
CONECT      CL1    1 C9
CONECT      CL2    1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    C2M             27
HETSYN     C2M METOPRINE; METHODICHLOROPHEN
HETNAM     C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE
FORMUL      C2M    C11 H10 Cl2 N4

RESIDUE   C2N     13
CONECT      CL     1 CB
CONECT      CB     4 CL   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    C2N             13
HETSYN     C2N 3-CHLOROALANINATE
HETNAM     C2N 3-chloro-D-alanine
FORMUL      C2N    C3 H6 Cl1 N1 O2

RESIDUE   C2O      3
CONECT      CU2    1 O1
CONECT      CU3    1 O1
CONECT      O1     2 CU2  CU3
END   
HET    C2O              3
HETNAM     C2O CU-O-CU LINKAGE
FORMUL      C2O    Cu2 O1

RESIDUE   C2P     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      P      4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    C2P             35
HETNAM     C2P CYTIDINE-2'-MONOPHOSPHATE
FORMUL      C2P    C9 H14 N3 O8 P1

RESIDUE   C2Q     51
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    3 C01  C03  C28
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C23
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  C08  C19
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  C15
CONECT      C12    3 N11  S13  C19
CONECT      S13    2 C12  C14
CONECT      C14    4 S13  C15 H141 H142
CONECT      C15    4 N11  C14  C16 H151
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H1
CONECT      O18    1 C16
CONECT      C19    3 C07  C12  N20
CONECT      N20    4 C19  C21  C22 H201
CONECT      C21    4 N20 H212 H211 H213
CONECT      C22    4 N20 H223 H222 H221
CONECT      C23    3 C05  C24  C28
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C02  C23  C27
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT      H1     1 O17
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H201    1 N20
END   
HET    C2Q             51
HETNAM     C2Q [(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-
HETNAM   2 C2Q 5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin
HETNAM   3 C2Q -8-yl]-dimethyl-azanium
FORMUL      C2Q    C22 H23 N2 O3 S1 1+

RESIDUE   C2R     36
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      O5'    2 PA   C5'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   C4   N5
CONECT      C4     3 C5   N3   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C4   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      H2A    1 O2A
CONECT      H3A    1 O3A
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HO7    1 O7
END   
HET    C2R             36
HETSYN     C2R CAIR; 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
HETNAM     C2R 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDA
HETNAM   2 C2R ZOLE-4-CARBOXYLIC ACID
FORMUL      C2R    C9 H14 N3 O9 P

RESIDUE   C2S     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'2    1 C2'
END   
HET    C2S             34
HETNAM     C2S CYTIDINE-5'-DITHIOPHOSPHORATE
FORMUL      C2S    C9 H14 N3 O5 P1 S2

RESIDUE   C2T     28
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 N2   C3   HA
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      N2     4 N1   C4   C5   C6
CONECT      O2     1 C1
CONECT      C3     4 N1   C2  H31C H32C
CONECT      C4     4 N2  H41C H42C H43C
CONECT      C5     4 N2  H51C H52C H53C
CONECT      C6     4 N2   C10 H61C H62C
CONECT      C10    4 C6  H101 H102 H103
CONECT      H1     1 O1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HA     1 N1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    C2T             28
HETNAM     C2T 3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic ac
HETNAM   2 C2T id
FORMUL      C2T    C7 H17 N2 O2 1+

RESIDUE   C2U     16
CONECT      O7B    2 C7  HO7B
CONECT      C7     3 O7B  O7A  C6
CONECT      O7A    1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   O5   C4
CONECT      O5     2 C5   HO5
CONECT      C4     3 C5   CL4  C3
CONECT      CL4    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   CL2
CONECT      CL2    1 C2
CONECT     HO7B    1 O7B
CONECT      H1     1 C1
CONECT      HO5    1 O5
CONECT      H3     1 C3
END   
HET    C2U             16
HETNAM     C2U 3,5-dichloro-2-hydroxybenzoic acid
FORMUL      C2U    C7 H4 Cl2 O3

RESIDUE   C2V     49
CONECT      C10    3 C05  C11  H1
CONECT      C15    3 C24  C12  C14
CONECT      C17    3 C19  S13  H2
CONECT      C22    4 C26  N20  H3   H4
CONECT      C24    3 C15  C25  H5
CONECT      C26    4 C22  N21  H6   H7
CONECT      C28    4 N21  H8   H9   H10
CONECT      C03    3 C07  C08  N01
CONECT      C04    3 C11  N01  N06
CONECT      C05    3 C10  C09  N02
CONECT      C07    3 C03  N06  H11
CONECT      C08    3 C03  C14  C23
CONECT      C09    3 C05  C16  S13
CONECT      C11    3 C10  C04  H12
CONECT      C12    3 C15  N20  O18
CONECT      C14    3 C15  C08  H13
CONECT      C16    3 C09  C19  H14
CONECT      C19    3 C17  C16  H15
CONECT      C23    3 C08  C25  H16
CONECT      C25    3 C24  C23  H17
CONECT      C27    4 N21  H18  H19  H20
CONECT      N01    3 C03  C04  N02
CONECT      N02    2 C05  N01
CONECT      N06    2 C04  C07
CONECT      N20    3 C22  C12  H21
CONECT      N21    3 C26  C28  C27
CONECT      O18    1 C12
CONECT      S13    2 C17  C09
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C07
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 N20
END   
HET    C2V             49
HETNAM     C2V N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[
HETNAM   2 C2V 1,2-b]pyridazin-3-yl]benzamide
FORMUL      C2V    C21 H21 N5 O1 S1

RESIDUE   C2W     60
CONECT      CL1    1 CBA
CONECT      CBA    3 CL1  CD2  CBD
CONECT      CD2    3 CBA  CG   H1
CONECT      CG     3 CD2  CB   CD1
CONECT      CB     4 CG   CA   H2   H3
CONECT      CD1    3 CG   CAI  H4
CONECT      CAI    3 CD1  CBD  H5
CONECT      CBD    3 CBA  CAI  OAW
CONECT      OAW    2 CBD  CAO
CONECT      CAO    4 OAW  CAM  H6   H7
CONECT      CAM    4 CAO  CAN  H8   H9
CONECT      CAN    4 CAM  CAP  H10  H11
CONECT      CAP    4 CAN  OAX  H12  H13
CONECT      OAX    2 CAP  CBE
CONECT      CBE    3 OAX  CAJ  CBF
CONECT      CAJ    3 CBE  CAH  H14
CONECT      CAH    3 CAJ  CBC  H15
CONECT      CBC    3 CAH  OAV  CAL
CONECT      OAV    2 CBC  CAA
CONECT      CAA    4 OAV  H16  H17  H18
CONECT      CAL    3 CBC  CBF  H19
CONECT      CBF    3 CBE  CAL  CAY
CONECT      CAY    3 CBF  OAC  N
CONECT      OAC    1 CAY
CONECT      N      3 CAY  CA   H20
CONECT      CA     4 CB   N    C    H21
CONECT      C      3 CA   O    NAU
CONECT      O      1 C
CONECT      NAU    3 C    CBH  H22
CONECT      CBH    4 NAU  CAF  CAQ  CAR
CONECT      CAF    2 CBH  NAB
CONECT      NAB    1 CAF
CONECT      CAQ    4 CBH  CAR  H23  H24
CONECT      CAR    4 CBH  CAQ  H25  H26
CONECT      H1     1 CD2
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CD1
CONECT      H5     1 CAI
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAL
CONECT      H20    1 N
CONECT      H21    1 CA
CONECT      H22    1 NAU
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAR
CONECT      H26    1 CAR
END   
HET    C2W             60
HETNAM     C2W (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methox
HETNAM   2 C2W y-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6
HETNAM   3 C2W ,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
FORMUL      C2W    C25 H26 Cl1 N3 O5

RESIDUE   C2X    178
CONECT      O6G    1 C6G
CONECT      C6G    3 O6G  C5G  N1G
CONECT      C5G    3 C6G  N7G  C4G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N1G    2 C6G  C2G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G HN2G HN2A
CONECT      N3G    3 C2G  C4G HN3G
CONECT      C4G    3 C5G  N3G  N9G
CONECT      N9G    3 C8G  C4G  C1E
CONECT      C1E    4 N9G  C2E  O4E  H1E
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E  C6E
CONECT      C6E    4 O2E  H6E H6EA H6EB
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E  PV
CONECT      PV     4 O3E  O2V  O1V  O5C
CONECT      O2V    2 PV  HO2V
CONECT      O1V    1 PV
CONECT      O5C    2 PV   C5C
CONECT      C5C    4 O5C  C4C  H5C H5CA
CONECT      C4C    4 C5C  C7C  C3C  H4C
CONECT      C7C    4 C4C  N1C  H7C H7CA
CONECT      N1C    3 C7C  C6C  C2C
CONECT      C6C    4 N1C  C9I  H6C H6CA
CONECT      C9I    3 C6C  C8I  C4I
CONECT      C8I    3 C9I  N7I  H8I
CONECT      N7I    3 C8I  C5I HN7I
CONECT      C5I    3 N7I  C6I  C4I
CONECT      C6I    3 C5I  N6I  N1I
CONECT      N6I    3 C6I HN6I HN6A
CONECT      N1I    2 C6I  C2I
CONECT      C2I    3 N1I  N3I  H2I
CONECT      N3I    2 C2I  C4I
CONECT      C4I    3 C9I  C5I  N3I
CONECT      C2C    4 N1C  C3C  H2C H2CA
CONECT      C3C    4 C4C  C2C  O3C  H3C
CONECT      O3C    2 C3C  PY
CONECT      PY     4 O3C  O1Y  O2Y  O5D
CONECT      O1Y    1 PY
CONECT      O2Y    2 PY  HO2Y
CONECT      O5D    2 PY   C5D
CONECT      C5D    4 O5D  C4D  H5D H5DA
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  N9N  C2D  H1D
CONECT      N9N    3 C1D  C4N  C8N
CONECT      C4N    3 N9N  N3N  C5N
CONECT      N3N    3 C4N  C2N HN3N
CONECT      C2N    3 N3N  N2N  N1N
CONECT      N2N    3 C2N HN2N HN2B
CONECT      N1N    2 C2N  C6N
CONECT      C6N    3 N1N  O6N  C5N
CONECT      O6N    1 C6N
CONECT      C5N    3 C4N  C6N  N7N
CONECT      N7N    2 C5N  C8N
CONECT      C8N    3 N9N  N7N  H8N
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  C6D
CONECT      C6D    4 O2D  H6D H6DA H6DB
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D  PZ
CONECT      O4E    2 C1E  C4E
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      C5E    4 C4E  O5E  H5E H5EA
CONECT      O5E    2 C5E  PU
CONECT      PU     4 O5E  O1U  O2U  O3U
CONECT      O1U    2 PU  HO1U
CONECT      O2U    1 PU
CONECT      O3U    2 PU   C1L
CONECT      C1L    4 O3U  C2L  H1L H1LA
CONECT      C2L    4 C1L  C3L  H2L H2LA
CONECT      C3L    4 C2L  C4L  H3L H3LA
CONECT      C4L    4 C3L  C5L  H4L H4LA
CONECT      C5L    4 C4L  C6L  H5L H5LA
CONECT      C6L    4 C5L  O6L  H6L H6LA
CONECT      O6L    2 C6L  N6L
CONECT      N6L    3 O6L  O3X HN6L
CONECT      O3X    2 N6L  PX
CONECT      PX     4 O3X  O2X  O1X  O3B
CONECT      O2X    1 PX
CONECT      O1X    2 PX  HO1X
CONECT      O3B    2 PX   C3B
CONECT      C3B    4 O3B  C4B  C2B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 C5B  PZ
CONECT      PZ     4 O3D  O5B  O2Z  O1Z
CONECT      O2Z    1 PZ
CONECT      O1Z    2 PZ  HO1Z
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  C6B
CONECT      C6B    4 O2B H6BB H6BA H6BC
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O4B    2 C4B  C1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN6B HN6C
CONECT      H8G    1 C8G
CONECT     HN2G    1 N2G
CONECT     HN2A    1 N2G
CONECT     HN3G    1 N3G
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     H6EB    1 C6E
CONECT      H3E    1 C3E
xxCONECT     HO2V    1 O2V
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H4C    1 C4C
CONECT      H7C    1 C7C
CONECT     H7CA    1 C7C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT      H8I    1 C8I
CONECT     HN6I    1 N6I
CONECT     HN6A    1 N6I
CONECT      H2I    1 C2I
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H3C    1 C3C
xxCONECT     HO2Y    1 O2Y
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT     HN3N    1 N3N
CONECT     HN2N    1 N2N
CONECT     HN2B    1 N2N
CONECT      H8N    1 C8N
CONECT      H2D    1 C2D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     H6DB    1 C6D
CONECT      H3D    1 C3D
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H5EA    1 C5E
xxCONECT     HO1U    1 O1U
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H2L    1 C2L
CONECT     H2LA    1 C2L
CONECT      H3L    1 C3L
CONECT     H3LA    1 C3L
CONECT      H4L    1 C4L
CONECT     H4LA    1 C4L
CONECT      H5L    1 C5L
CONECT     H5LA    1 C5L
CONECT      H6L    1 C6L
CONECT     H6LA    1 C6L
CONECT     HN6L    1 N6L
xxCONECT     HO1X    1 O1X
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
xxCONECT     HO1Z    1 O1Z
CONECT      H2B    1 C2B
CONECT     H6BB    1 C6B
CONECT     H6BA    1 C6B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN6B    1 N6A
CONECT     HN6C    1 N6A
CONECT     HN7I    1 N7I
CONECT     H6BC    1 C6B
END   
HET    C2X            178
HETNAM     C2X 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28
HETNAM   2 C2X R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl
HETNAM   3 C2X )-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-
HETNAM   4 C2X 5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,3
HETNAM   5 C2X 0,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3
HETNAM   6 C2X ',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,
HETNAM   7 C2X 27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopenta
HETNAM   8 C2X triacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-
HETNAM   9 C2X 6-one)
FORMUL      C2X    C51 H72 N21 O29 P5

RESIDUE   C2Y     22
CONECT      C4     3 C5   C9   N
CONECT      C5     3 C4   C6   C2
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C4   C8   H4
CONECT      N      3 C4   C3   H5
CONECT      C      3 O    C2   O1
CONECT      O      1 C
CONECT      C1     4 O1   H6   H7   H8
CONECT      C2     3 C5   C    C3
CONECT      C3     3 N    C2   H9
CONECT      O1     2 C    C1
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
END   
HET    C2Y             22
HETNAM     C2Y methyl 1H-indole-3-carboxylate
FORMUL      C2Y    C10 H9 N1 O2

RESIDUE   C2Z     21
CONECT      OAB    2 PAO  H1
CONECT      PAO    4 OAB  OAD  CAN  OAC
CONECT      OAD    2 PAO  H2
CONECT      OAA    2 CAK  H7
CONECT      CAN    3 PAO  OAJ  CAF
CONECT      OAJ    2 CAN  CAM
CONECT      CAF    3 CAN  CAE  H3
CONECT      CAE    3 CAF  CAM  H4
CONECT      CAM    3 OAJ  CAE  CAL
CONECT      CAL    3 CAM  CAG  NAH
CONECT      CAG    3 CAL  CAK  H5
CONECT      NAH    2 CAL  OAI
CONECT      OAI    2 NAH  CAK
CONECT      CAK    3 OAA  CAG  OAI
CONECT      OAC    1 PAO
xxCONECT      H1     1 OAB
xxCONECT      H2     1 OAD
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H7     1 OAA
END   
HET    C2Z             21
HETSYN     C2Z [5-(5-hydroxy-1,2-oxazol-3-yl)furan-2-yl]phosphonic aci
HETSYN   2 C2Z d
HETNAM     C2Z 5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid
FORMUL      C2Z    C7 H6 N1 O6 P1

RESIDUE   C30    118
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    3 C01  C03  C04
CONECT      C03    4 C02 H033 H032 H031
CONECT      C04    3 C02  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07 H081 H083 H082
CONECT      C09    3 C07  C10 H091
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H133 H132 H131
CONECT      C14    3 C12  C15 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H183 H181 H182
CONECT      C19    3 C17  C20 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H233 H232
CONECT      C24    3 C22  C25 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27 H282 H281 H283
CONECT      C29    3 C27  C30 H291
CONECT      C30    4 C29  O31 H301 H302
CONECT      C40    4 C49  O39  O41 H401
CONECT      C42    4 C43  C45  O41 H421
CONECT      C43    4 C42  O44 H431 H432
CONECT      C45    4 C42  C47  O46 H451
CONECT      C47    4 C45  C49  O48 H471
CONECT      C49    4 C40  C47  N50 H491
CONECT      C51    3 C52  N50  O53
CONECT      C52    4 C51 H522 H523 H521
CONECT      N50    3 C49  C51 H501
CONECT      O31    2 C30  P32
CONECT      O33    2 P32  H1
CONECT      O34    1 P32
CONECT      O35    2 P32  P36
CONECT      O37    1 P36
CONECT      O38    2 P36  H2
CONECT      O39    2 C40  P36
CONECT      O41    2 C40  C42
CONECT      O44    2 C43 H441
CONECT      O46    2 C45 H461
CONECT      O48    2 C47 H481
CONECT      O53    1 C51
CONECT      P32    4 O31  O33  O34  O35
CONECT      P36    4 O35  O37  O38  O39
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H033    1 C03
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H401    1 C40
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H471    1 C47
CONECT     H491    1 C49
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H521    1 C52
CONECT     H501    1 N50
xxCONECT      H1     1 O33
xxCONECT      H2     1 O38
CONECT     H441    1 O44
CONECT     H461    1 O46
CONECT     H481    1 O48
END   
HET    C30            118
HETNAM     C30 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E
HETNAM   2 C30 ,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,
HETNAM   3 C30 22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)pho
HETNAM   4 C30 sphoryl]-alpha-D-glucopyranose
FORMUL      C30    C38 H65 N1 O12 P2

RESIDUE   C31     46
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC  HB'1 HB'2
CONECT      CC     4 CB'  ND' HCC1 HCC2
CONECT      ND'    3 CC  HD'1 HD'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    C31             46
HETNAM     C31 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C31    C12 H21 N4 O8 P1

RESIDUE   C32     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C32             34
HETNAM     C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C32    C9 H13 Br1 N3 O7 P1

RESIDUE   C33     83
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C28    4 C2   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    C33             83
HETSYN     C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP
HETSYN   2 C33 YL-,(1A,2A,3B,5Z,7E)
HETNAM     C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C33    C30 H50 O3

RESIDUE   C34     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   H4
CONECT      C7     4 N4  H7C1 H7C2 H7C3
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    C34             37
HETNAM     C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C34    C10 H16 N3 O7 P1

RESIDUE   C35    106
CONECT      C37    3 C36  C32  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  CL   C34
CONECT      CL     1 C35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C37  C33  N10
CONECT      N10    3 C32  N9   C30
CONECT      N9     2 N10  C29
CONECT      C30    3 N10  C31  N11
CONECT      C31    4 C30 H311 H312 H313
CONECT      N11    2 C30  C29
CONECT      C29    3 N9   N11  C28
CONECT      C28    3 C29  O5   N8
CONECT      O5     1 C28
CONECT      N8     3 C28  C23  H8
CONECT      C23    4 N8   C24  C22  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N5  H261 H262
CONECT      N5     2 C26  C27
CONECT      C27    3 N5   N6   N7
CONECT      N6     3 C27 H6N1 H6N2
CONECT      N7     3 C27 H7N1 H7N2
CONECT      C22    3 C23  O4   N4
CONECT      O4     1 C22
CONECT      N4     3 C22  C17  H4
CONECT      C17    4 N4   C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C16    3 C17  O3   N3
CONECT      O3     1 C16
CONECT      N3     3 C16  C11  H3
CONECT      C11    4 N3   C12  C10  H11
CONECT      C12    4 C11  C15  C13  H12
CONECT      C15    4 C12 H151 H152 H153
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C10    3 C11  O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C8   H2
CONECT      C8     4 N2   C9   C7   HA
CONECT      C9     3 C8   O1   N1
CONECT      O1     1 C9
CONECT      N1     3 C9  H1N1 H1N2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     3 C7   C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C1   HC
CONECT      C1     3 C4   F1   C2
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   HD
CONECT      C3     3 C6   C2   HB
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H8     1 N8
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
CONECT      H4     1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H2     1 N2
CONECT      HA     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H5     1 C5
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      HD     1 C2
END   
HET    C35            106
HETNAM     C35 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-Y
HETNAM   2 C35 L]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUC
HETNAM   3 C35 YL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
FORMUL      C35    C37 H51 Cl1 F1 N11 O5

RESIDUE   C36     40
CONECT      OXT    2 C    HXT
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     4 C4   C6   F    C
CONECT      C6     4 N1   C5   H6   HC2
CONECT      F      1 C5
CONECT      C      4 OXT  C5   HC1  HC3
CONECT      HXT    1 OXT
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C6
CONECT      HC3    1 C
END   
HET    C36             40
HETNAM     C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C36    C10 H17 F1 N3 O8 P1

RESIDUE   C37     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   F
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C37             34
HETNAM     C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C37    C9 H13 F1 N3 O7 P1

RESIDUE   C38     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   I
CONECT      C6     3 N1   C5   H6
CONECT      I      1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C38             34
HETNAM     C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C38    C9 H13 I1 N3 O7 P1

RESIDUE   C39     82
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C39             82
HETNAM     C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-MET
HETNAM   2 C39 HYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)B
HETNAM   3 C39 ENZAMIDE
FORMUL      C39    C27 H47 N3 O5

RESIDUE   C3A     76
CONECT      C2     3 C1   C3   H2
CONECT      C5     3 O4   O6   N7
CONECT      C1     3 C2  H11A  H12
CONECT      C3     4 C2   O4  H31A H32A
CONECT      O4     2 C5   C3
CONECT      O6     1 C5
CONECT      C8     4 C9   N7   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      N7     3 C5   C8   HN7
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 C11  N14 H151 H152
CONECT      C16    3 C8   O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  N19  N41
CONECT      N19    2 C18  O20
CONECT      O20    2 N19  C21
CONECT      C21    3 O20  C22  N41
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 C26  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C40  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  C40
CONECT      C40    4 C32  C39 H401 H402
CONECT      N41    2 C18  C21
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    C3A             76
HETNAM     C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)C
HETNAM   2 C3A ARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROL
HETNAM   3 C3A IDIN-3-YLPROPYL}CARBAMATE
FORMUL      C3A    C31 H35 N5 O5

RESIDUE   C3B     34
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C2A  C6A
CONECT      C2A    3 N1   O2A  N3
CONECT      O2A    1 C2A
CONECT      N3     2 C2A  C4A
CONECT      C4A    3 N3   N4   C5A
CONECT      N4     3 C4A  HN4 HN4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1   C5A  H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5A    1 C5A
CONECT      H6     1 C6A
END   
HET    C3B             34
HETSYN     C3B 1-D-glucopyranosyl-cytosine; 4-amino-1-beta-D-glucosylp
HETSYN   2 C3B yrimidin-2(1H)-one; 4-amino-1-D-glucosylpyrimidin-2(1H)
HETSYN   3 C3B -one; 4-amino-1-glucosylpyrimidin-2(1H)-one
HETNAM     C3B 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one
FORMUL      C3B    C10 H15 N3 O6

RESIDUE   C3D     62
CONECT      C1     4 C2   C10  C17  H1
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C1   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    4 C25  O23 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      C27    4 C28  N26 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      O7     2 C7   HO7
CONECT      O23    2 C20  C24
CONECT      N26    3 C25  C27  C30
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 N26  C29 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO7    1 O7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    C3D             62
HETSYN     C3D Lasofoxifene
HETNAM     C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-
HETNAM   2 C3D 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL
FORMUL      C3D    C28 H31 N1 O2

RESIDUE   C3E     54
CONECT      CL1    1 CAZ
CONECT      CAZ    3 CL1  CD2  CBB
CONECT      CD2    3 CAZ  CG   H1
CONECT      CG     3 CD2  CB   CD1
CONECT      CB     4 CG   CA   H2   H3
CONECT      CD1    3 CG   CAM  H4
CONECT      CAM    3 CD1  CBB  H5
CONECT      CBB    3 CAZ  CAM  OAV
CONECT      OAV    2 CBB  CAO
CONECT      CAO    4 OAV  CAF  H6   H7
CONECT      CAF    3 CAO  CAG  H8
CONECT      CAG    3 CAF  CAP  H9
CONECT      CAP    4 CAG  OAW  H10  H11
CONECT      OAW    2 CAP  CBC
CONECT      CBC    3 OAW  CAJ  CBD
CONECT      CAJ    3 CBC  CAH  H12
CONECT      CAH    3 CAJ  CAI  H13
CONECT      CAI    3 CAH  CAK  H14
CONECT      CAK    3 CAI  CBD  H15
CONECT      CBD    3 CBC  CAK  CAX
CONECT      CAX    3 CBD  OAB  N
CONECT      OAB    1 CAX
CONECT      N      3 CAX  CA   H16
CONECT      CA     4 CB   N    C    H17
CONECT      C      3 CA   O    NAU
CONECT      O      1 C
CONECT      NAU    3 C    CBF  H18
CONECT      CBF    4 NAU  CAE  CAQ  CAR
CONECT      CAE    2 CBF  NAA
CONECT      NAA    1 CAE
CONECT      CAQ    4 CBF  CAR  H19  H20
CONECT      CAR    4 CBF  CAQ  H21  H22
CONECT      H1     1 CD2
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CD1
CONECT      H5     1 CAM
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAJ
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 N
CONECT      H17    1 CA
CONECT      H18    1 NAU
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CAR
CONECT      H22    1 CAR
END   
HET    C3E             54
HETNAM     C3E (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5
HETNAM   2 C3E -oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11
HETNAM   3 C3E }]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carbox
HETNAM   4 C3E amide
FORMUL      C3E    C24 H22 Cl1 N3 O4

RESIDUE   C3F     42
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C10
CONECT      C4A    3 C4   C10  N5
CONECT      C10    3 N1   C4A  N10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N1' H3'1 H3'2
CONECT      C5'    3 N1'  O2'  O1'
CONECT      N1'    3 C3'  C5'  H1'
CONECT      O2'    2 C5'  H2'
CONECT      O1'    1 C5'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H1'    1 N1'
CONECT      H2'    1 O2'
END   
HET    C3F             42
HETNAM     C3F 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-
HETNAM   2 C3F 10-yl]propylcarbamic acid
FORMUL      C3F    C16 H17 N5 O4

RESIDUE   C3G     35
CONECT      C6     3 C5   O6A  O6B
CONECT      C15    3 C14  C16  H1A
CONECT      C17    3 C16  C18  N20
CONECT      C3     4 C2   C4   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C3   C5   O4   H4
CONECT      C14    3 C15  C19  O1
CONECT      C16    3 C15  C17  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      N20    3 C17  O21  O22
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O5     2 C1   C5
CONECT      O4     2 C4   HO4
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      O1     2 C1   C14
CONECT      O21    1 N20
CONECT      O22    1 N20
CONECT      H1A    1 C15
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     HO6B    1 O6B
END   
HET    C3G             35
HETSYN     C3G 4-nitrophenyl beta-D-glucosiduronic acid; 4-nitrophenyl
HETSYN   2 C3G  D-glucosiduronic acid; 4-nitrophenyl glucosiduronic ac
HETSYN   3 C3G id
HETNAM     C3G 4-nitrophenyl beta-D-glucopyranosiduronic acid
FORMUL      C3G    C12 H13 N1 O9

RESIDUE   C3H     43
CONECT      O2     1 C11
CONECT      C11    3 O2   O3   C10
CONECT      O3     2 C11  H1
CONECT      C10    4 C11  N1   H2   H3
CONECT      N1     3 C10  C9   H4
CONECT      C9     3 N1   O1   C8
CONECT      O1     1 C9
CONECT      C8     4 C9   N    C7   H5
CONECT      N      3 C8   H6   H7
CONECT      C7     4 C8   S    H9   H10
CONECT      S      2 C7   C3
CONECT      C3     4 S    C4   C5   C2
CONECT      C4     4 C3   H11  H12  H13
CONECT      C5     4 C3   C6   H14  H15
CONECT      C6     4 C5   O    H16  H17
CONECT      O      2 C6   H18
CONECT      C2     4 C3   C1   H19  H20
CONECT      C1     4 C2   C    H21  H22
CONECT      C      4 C1   H23  H24  H25
CONECT      H1     1 O3
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 N1
CONECT      H5     1 C8
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 O
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    C3H             43
HETNAM     C3H 2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hex
HETNAM   2 C3H an-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
FORMUL      C3H    C12 H24 N2 O4 S1

RESIDUE   C3I     53
CONECT      C10    4 C08  N11  H1   H2
CONECT      C12    4 N11  H3   H4   H5
CONECT      C13    3 N11  O14  C15
CONECT      C16    4 C17  C15  H6   H7
CONECT      C17    4 C16  C18  H8   H9
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 C18  C15  H12  H13
CONECT      C20    3 C21  C25  C15
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C20  C24  H18
CONECT      C26    3 C27  C06  H19
CONECT      C27    3 C26  C03  H20
CONECT      C01    4 O02  H21  H22  H23
CONECT      O02    2 C01  C03
CONECT      C03    3 C27  O02  C04
CONECT      C04    3 C03  C05  H24
CONECT      C05    3 C04  C06  H25
CONECT      C06    3 C26  C05  N07
CONECT      N07    3 C06  C08  H26
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      N11    3 C10  C12  C13
CONECT      O14    1 C13
CONECT      C15    4 C13  C16  C19  C20
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C01
CONECT      H22    1 C01
CONECT      H23    1 C01
CONECT      H24    1 C04
CONECT      H25    1 C05
CONECT      H26    1 N07
END   
HET    C3I             53
HETNAM     C3I N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcy
HETNAM   2 C3I clopentane-1-carboxamide
FORMUL      C3I    C22 H26 N2 O3

RESIDUE   C3J     55
CONECT      C14    3 C9   C13  H1
CONECT      C5     3 C6   C10  C3
CONECT      C6     3 C5   N7   H2
CONECT      C11    3 C10  C12  H3
CONECT      C9     3 C14  C10  N7
CONECT      C10    3 C5   C11  C9
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C14  C12  H4
CONECT      N2     3 C3   C1   H5
CONECT      C3     3 C5   N2   O4
CONECT      C1     4 N2   H6   H7   H8
CONECT      C16    4 C17  N15  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  N15
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  C31
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H16
CONECT      C25    3 C23  C26  C29
CONECT      C26    3 C25  N27  H17
CONECT      C29    3 C25  N28  H18
CONECT      C30    4 N28  H19  H20  H21
CONECT      C31    4 C22  F32  F33  H22
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      N15    3 C12  C16  C20
CONECT      N27    2 C26  N28
CONECT      N28    3 C29  C30  N27
CONECT      N7     3 C6   C9   H23
CONECT      O4     1 C3
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 N2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 N7
END   
HET    C3J             55
HETNAM     C3J 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-
HETNAM   2 C3J dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxam
HETNAM   3 C3J ide
FORMUL      C3J    C24 H23 F2 N5 O1

RESIDUE   C3K     69
CONECT      CAB    4 N    H1   H2   H3
CONECT      N      3 CAB  CA   H4
CONECT      CA     4 N    CB   C    H6
CONECT      CB     4 CA   H7   H8   H9
CONECT      C      3 CA   O    NAW
CONECT      O      1 C
CONECT      NAW    3 C    CBG  H10
CONECT      CBG    4 NAW  CBA  CBD  H11
CONECT      CBA    3 CBG  OAG  NBH
CONECT      OAG    1 CBA
CONECT      NBH    3 CBA  CBE  CBF
CONECT      CBD    4 CBG  CAS  CAN  H12
CONECT      CAS    4 CBD  NAV  H13  H14
CONECT      NAV    3 CAS  CAX  H15
CONECT      CAX    3 NAV  OAD  CAH
CONECT      OAD    1 CAX
CONECT      CAH    4 CAX  CAA  H16  H17
CONECT      CAA    4 CAH  H18  H19  H20
CONECT      CAN    4 CBD  CAO  H21  H22
CONECT      CAO    4 CAN  CBE  H23  H24
CONECT      CBE    4 NBH  CAO  CAP  H25
CONECT      CAP    3 CBE  CAQ  H26
CONECT      CAQ    3 CAP  CBF  H27
CONECT      CBF    4 NBH  CAQ  CAZ  H28
CONECT      CAZ    3 CBF  OAF  NAU
CONECT      OAF    1 CAZ
CONECT      NAU    3 CAZ  CAR  H29
CONECT      CAR    4 NAU  CBB  H30  H31
CONECT      CBB    3 CAR  CAL  CAM
CONECT      CAL    3 CBB  CAJ  H32
CONECT      CAJ    3 CAL  CAI  H33
CONECT      CAI    3 CAJ  CAK  H34
CONECT      CAK    3 CAI  CAM  H35
CONECT      CAM    3 CBB  CAK  H36
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 NAW
CONECT      H11    1 CBG
CONECT      H12    1 CBD
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 NAV
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CBE
CONECT      H26    1 CAP
CONECT      H27    1 CAQ
CONECT      H28    1 CBF
CONECT      H29    1 NAU
CONECT      H30    1 CAR
CONECT      H31    1 CAR
CONECT      H32    1 CAL
CONECT      H33    1 CAJ
CONECT      H34    1 CAI
CONECT      H35    1 CAK
CONECT      H36    1 CAM
END   
HET    C3K             69
HETNAM     C3K (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamin
HETNAM   2 C3K o)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-
HETNAM   3 C3K 7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyr
HETNAM   4 C3K rolo[1,2-a]azepine-3-carboxamide
FORMUL      C3K    C25 H35 N5 O4

RESIDUE   C3L     50
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAF    3 CAG  CAJ  H4
CONECT      CAG    3 CAF  CAT  H5
CONECT      CAH    3 CAR  CAS  H6
CONECT      CAI    3 CAR  CAT  H7
CONECT      CAJ    4 CAF  CAK  H8   H9
CONECT      CAK    4 CAJ  CAN  H10  H11
CONECT      CAL    4 CAM  CAO  H12  H26
CONECT      CAM    4 CAL  CAV  H13  H25
CONECT      CAN    4 CAK  CAW  H14  H15
CONECT      CAO    4 CAL  CAW  H16  H17
CONECT      CAQ    3 CAU  OAB  OAP
CONECT      CAR    3 CAH  CAI  OAC
CONECT      CAS    3 CAH  CAU  OAD
CONECT      CAT    3 CAG  CAI  CAU
CONECT      CAU    3 CAQ  CAS  CAT
CONECT      CAV    4 CAA  CAM  OAV  H18
CONECT      CAW    4 CAN  CAO  OAE  H19
CONECT      OAB    1 CAQ
CONECT      OAC    2 CAR  H20
CONECT      OAD    2 CAS  H21
CONECT      OAE    2 CAW  H22
CONECT      OAP    2 CAQ  H23
CONECT      OAV    2 CAV  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAV
CONECT      H19    1 CAW
CONECT      H20    1 OAC
CONECT      H21    1 OAD
CONECT      H22    1 OAE
CONECT      H23    1 OAP
CONECT      H24    1 OAV
CONECT      H25    1 CAM
CONECT      H26    1 CAL
END   
HET    C3L             50
HETNAM     C3L 2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-
HETNAM   2 C3L 4,6-bis(oxidanyl)benzoic acid
FORMUL      C3L    C18 H26 O6

RESIDUE   C3M     48
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3   C10  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C2   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    4 C10  N13 H121 H122
CONECT      N13    3 C12  S14  H13
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 S14  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C17  C25  H26
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    C3M             48
HETSYN     C3M INHIBITOR OF THROMBIN
HETNAM     C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-
HETNAM   2 C3M 2-SULFONAMIDE
FORMUL      C3M    C20 H22 N2 O3 S1

RESIDUE   C3O     84
CONECT      C5     3 C4   C10  C6
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   O2   H3
CONECT      C2     4 C3   C1   O28  H2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C10    3 C5   C1   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    C3O             84
HETSYN     C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP
HETSYN   2 C3O OXY-,(1A,2A,3B,5Z,7E)
HETNAM     C3O 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C3O    C30 H50 O4

RESIDUE   C3P     35
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    C3P             35
HETNAM     C3P CYTIDINE-3'-MONOPHOSPHATE
FORMUL      C3P    C9 H14 N3 O8 P1

RESIDUE   C3Q     89
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8   H3   H3A
CONECT      C4     4 C2   C9   H4   H4A
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C33
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N1
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S1
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N1     3 C14  C21  C22
CONECT      C21    4 N1   H22 H22A H22B
CONECT      C22    4 N1   H23 H23A H23B
CONECT      C23    3 N2   O3   C32
CONECT      N2     3 C23  C24 HN25
CONECT      C24    4 N2   C25  H26 H26A
CONECT      C25    4 C24  C26  H27 H27A
CONECT      C26    4 C25  C27  H28 H28A
CONECT      C27    4 C26  C28  H29 H29A
CONECT      C28    4 C27  C29  H30 H30A
CONECT      C29    4 C28  C30  H31 H31A
CONECT      C30    4 C29  C31  H32 H32A
CONECT      C31    4 C30  N3   H33 H33A
CONECT      N3     3 C31  S1  HN34
CONECT      O1     1 S1
CONECT      S1     4 C17  N3   O1   O2
CONECT      O2     1 S1
CONECT      O3     1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C21
CONECT     H22A    1 C21
CONECT     H22B    1 C21
CONECT      H23    1 C22
CONECT     H23A    1 C22
CONECT     H23B    1 C22
CONECT     HN25    1 N2
CONECT      H26    1 C24
CONECT     H26A    1 C24
CONECT      H27    1 C25
CONECT     H27A    1 C25
CONECT      H28    1 C26
CONECT     H28A    1 C26
CONECT      H29    1 C27
CONECT     H29A    1 C27
CONECT      H30    1 C28
CONECT     H30A    1 C28
CONECT      H31    1 C29
CONECT     H31A    1 C29
CONECT      H32    1 C30
CONECT     H32A    1 C30
CONECT      H33    1 C31
CONECT     H33A    1 C31
CONECT     HN34    1 N3
CONECT      C32    4 C23  C33  H39 H39A
CONECT      C33    4 C9   C32  H48  H49
CONECT      H39    1 C32
CONECT     H39A    1 C32
CONECT      H48    1 C33
CONECT      H49    1 C33
END   
HET    C3Q             89
HETNAM     C3Q N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino
HETNAM   2 C3Q )octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pr
HETNAM   3 C3Q opanamide
FORMUL      C3Q    C33 H49 N3 O3 S1

RESIDUE   C3R     73
CONECT      C10    4 C09  C11  H2   H1
CONECT      C13    4 C12  H4   H3   H5
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  C18  H6
CONECT      C20    3 C21  C18  O30
CONECT      C21    4 C20  C22  C23  H7
CONECT      C22    4 C21  H10  H8   H9
CONECT      C26    4 C23  C27  H12  H11
CONECT      C01    4 C02  H14  H13  H15
CONECT      C02    4 C01  C03  C09  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C05  H18
CONECT      C05    4 C04  O06  C07  H19
CONECT      O06    2 C05  H20
CONECT      C07    4 C05  O08  C32  H21
CONECT      O08    2 C07  H22
CONECT      C09    4 C10  C02  H23  H24
CONECT      C11    4 C10  C12  H25  H26
CONECT      C12    4 C13  C11  C14  H27
CONECT      C14    4 C15  C12  O31  H28
CONECT      C16    4 C15  H30  H31  H29
CONECT      C18    4 C17  C20  C19  H32
CONECT      C19    4 C18  H34  H35  H33
CONECT      C23    4 C21  C26  O24  H36
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H38  H39  H37
CONECT      C27    3 C26  O28  O29
CONECT      O28    2 C27  H40
CONECT      O29    1 C27
CONECT      O30    1 C20
CONECT      O31    2 C14  C32
CONECT      C32    3 C07  O31  O33
CONECT      O33    1 C32
CONECT      H2     1 C10
CONECT      H1     1 C10
CONECT      H4     1 C13
CONECT      H3     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H10    1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H12    1 C26
CONECT      H11    1 C26
CONECT      H14    1 C01
CONECT      H13    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 O06
CONECT      H21    1 C07
CONECT      H22    1 O08
CONECT      H23    1 C09
CONECT      H24    1 C09
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C14
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H29    1 C16
CONECT      H32    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H33    1 C19
CONECT      H36    1 C23
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H37    1 C25
CONECT      H40    1 O28
END   
HET    C3R             73
HETNAM     C3R Carolacton
FORMUL      C3R    C25 H40 O8

RESIDUE   C3S     78
CONECT      C65    4 C63 H651 H652 H653
CONECT      C63    4 C65  C69  C60  H63
CONECT      C69    4 C63 H691 H692 H693
CONECT      C60    4 C63  C57 H601 H602
CONECT      C57    4 C60  C54 H571 H572
CONECT      C54    4 C57  C48 H541 H542
CONECT      C48    4 C54  C50  C38  H48
CONECT      C50    4 C48 H501 H502 H503
CONECT      C38    4 C48  C35  C29  H38
CONECT      C35    4 C38  C32 H351 H352
CONECT      C29    4 C38  C26  C40  C30
CONECT      C26    4 C29  C23 H261 H262
CONECT      C40    4 C29 H401 H402 H403
CONECT      C30    4 C29  C32  C18  H30
CONECT      C32    4 C35  C30 H321 H322
CONECT      C18    4 C30  C15  C20  H18
CONECT      C15    4 C18  C13 H151 H152
CONECT      C20    4 C18  C23  C22  H20
CONECT      C23    4 C26  C20 H231 H232
CONECT      C22    4 C20  C44  C12  C1
CONECT      C44    4 C22 H441 H442 H443
CONECT      C12    3 C22  C9   C13
CONECT      C9     4 C12  C7   H91  H92
CONECT      C13    3 C15  C12  H13
CONECT      C1     4 C22  C4   H11  H12
CONECT      C4     4 C1   C7   H41  H42
CONECT      C7     4 C9   C4   O6   H7
CONECT      O6     2 C7   S1
CONECT      S1     4 O6   O3   O2   O4
CONECT      O3     2 S1   HO3
CONECT      O2     1 S1
CONECT      O4     1 S1
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      H63    1 C63
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H38    1 C38
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H18    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      HO3    1 O3
END   
HET    C3S             78
HETSYN     C3S CHOLESTEROL-SULFATE
HETNAM     C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE
FORMUL      C3S    C27 H46 O4 S1

RESIDUE   C3T     77
CONECT      CAC    4 CBI  H1   H2   H3
CONECT      CBI    4 CAC  CAD  CAE  CBB
CONECT      CAD    4 CBI  H4   H5   H6
CONECT      CAE    4 CBI  H7   H8   H9
CONECT      CBB    3 CBI  CAM  CAL
CONECT      CAM    3 CBB  CAK  H10
CONECT      CAK    3 CAM  CBA  H11
CONECT      CAL    3 CBB  CAJ  H12
CONECT      CAJ    3 CAL  CBA  H13
CONECT      CBA    3 CAK  CAJ  CAP
CONECT      CAP    4 CBA  NAV  H14  H15
CONECT      NAV    3 CAP  CAY  H16
CONECT      CAY    3 NAV  OAG  CBG
CONECT      OAG    1 CAY
CONECT      CBG    4 CAY  NBH  CAT  H17
CONECT      NBH    3 CBG  CAZ  CBE
CONECT      CAZ    3 NBH  OAH  CBF
CONECT      OAH    1 CAZ
CONECT      CAT    4 CBG  CAS  H18  H19
CONECT      CAS    4 CAT  CBE  H20  H21
CONECT      CBE    4 NBH  CAS  CAR  H22
CONECT      CAR    4 CBE  CAQ  H23  H24
CONECT      CAQ    4 CAR  CBD  H25  H26
CONECT      CBD    4 CAQ  CAO  CBF  H27
CONECT      CAO    4 CBD  OAI  H28  H29
CONECT      OAI    2 CAO  H30
CONECT      CBF    4 CAZ  CBD  NAW  H31
CONECT      NAW    3 CBF  C    H32
CONECT      C      3 NAW  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H33
CONECT      CB     4 CA   CAA  H34  H35
CONECT      CAA    4 CB   H36  H37  H38
CONECT      N      3 CA   CAB  H39
CONECT      CAB    4 N    H41  H42  H43
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAM
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAJ
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 NAV
CONECT      H17    1 CBG
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CBE
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CBD
CONECT      H28    1 CAO
CONECT      H29    1 CAO
CONECT      H30    1 OAI
CONECT      H31    1 CBF
CONECT      H32    1 NAW
CONECT      H33    1 CA
CONECT      H34    1 CB
CONECT      H35    1 CB
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAA
CONECT      H39    1 N
CONECT      H41    1 CAB
CONECT      H42    1 CAB
CONECT      H43    1 CAB
END   
HET    C3T             77
HETNAM     C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphe
HETNAM   2 C3T nyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamin
HETNAM   3 C3T o)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-o
HETNAM   4 C3T ctahydropyrrolo[1,2-a]azepine-3-carboxamide
FORMUL      C3T    C27 H42 N4 O4

RESIDUE   C3U     15
CONECT      CL     1 CAC
CONECT      CAC    3 CL   CAF  CAB
CONECT      CAF    3 CAC  CAH  H1
CONECT      CAH    3 CAF  CAG  H2
CONECT      CAG    3 CAH  CAD  H3
CONECT      CAD    3 CAG  CAB  H4
CONECT      CAB    3 CAC  CAD  CAE
CONECT      CAE    4 CAB  H5   H6   H7
CONECT      H1     1 CAF
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAE
END   
HET    C3U             15
HETSYN     C3U 1-Chloro-2-methylbenzene
HETNAM     C3U 1-chloranyl-2-methyl-benzene
FORMUL      C3U    C7 H7 Cl

RESIDUE   C3V     50
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   N6   H1
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C11  C9   N16
CONECT      C12    3 C11  C7   C13
CONECT      C13    4 C12  F14  F15  H4
CONECT      N2     3 C3   C1   N6
CONECT      C3     3 C4   N2   H5
CONECT      C1     4 N2   H6   H7   H8
CONECT      C17    4 C18  N16  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C9   C18  H13  H14
CONECT      C20    3 C21  C25  N16
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  S29
CONECT      C24    3 C23  C25  N26
CONECT      C25    3 C20  C24  H17
CONECT      C27    3 N26  O28  S29
CONECT      C30    4 N26  H18  H19  H20
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      N16    3 C10  C17  C20
CONECT      N26    3 C24  C27  C30
CONECT      N6     2 C5   N2
CONECT      O28    1 C27
CONECT      S29    2 C23  C27
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C25
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
END   
HET    C3V             50
HETNAM     C3V 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-
HETNAM   2 C3V dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3
HETNAM   3 C3V H)-one
FORMUL      C3V    C22 H20 F2 N4 O1 S1

RESIDUE   C3W     30
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C7   C1
CONECT      C8     3 C9   O    N
CONECT      C6     3 C7   C5   H2
CONECT      C7     3 C2   C6   H3
CONECT      O1     1 C10
CONECT      C1     4 C2   N    H4   H5
CONECT      C5     3 C6   C4   F
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    3 O1   C9   C11
CONECT      C4     3 C3   C5   H8
CONECT      O3     1 C11
CONECT      C11    3 C10  O3   O2
CONECT      O2     2 C11  H9
CONECT      O      1 C8
CONECT      N      3 C8   C1   C
CONECT      C      4 N    H10  H11  H12
CONECT      F      1 C5
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C4
CONECT      H9     1 O2
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    C3W             30
HETNAM     C3W 4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidany
HETNAM   2 C3W lidene)butanoic acid
FORMUL      C3W    C12 H12 F1 N1 O4

RESIDUE   C3X     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  O'   H2'
CONECT      C3'    4 C2'  O'  H3'1 H3'2
CONECT      O'     2 C2'  C3'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    C3X             28
HETSYN     C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE; (2R)-oxiran-2-ylmethyl
HETSYN   2 C3X  beta-D-xyloside; (2R)-oxiran-2-ylmethyl D-xyloside; (2
HETSYN   3 C3X R)-oxiran-2-ylmethyl xyloside
HETNAM     C3X (2R)-oxiran-2-ylmethyl beta-D-xylopyranoside
FORMUL      C3X    C8 H14 O6

RESIDUE   C3Y     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      SG     2 CB   C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      O2     2 C2   H5
CONECT      N1     3 O3   C2   H1
CONECT      O3     2 N1   H3
CONECT      C2     4 SG   C1   O2   N1
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H1     1 N1
CONECT      H3     1 O3
CONECT      H5     1 O2
END   
HET    C3Y             24
HETNAM     C3Y S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
FORMUL      C3Y    C5 H12 N2 O4 S1

RESIDUE   C3Z     46
CONECT      C1     3 C2   C17  H1
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   C5
CONECT      C7     3 C6   N8   H2
CONECT      C10    3 C11  C15  N9
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C10  C14  H7
CONECT      C19    3 C22  C18  N20
CONECT      C22    4 C19  C23  H8   H9
CONECT      C24    3 C27  C23  H10
CONECT      C27    3 C24  C25  H11
CONECT      C4     3 C3   C18  H12
CONECT      C5     3 C3   C6   N9
CONECT      C6     3 C7   C5   H13
CONECT      N8     2 C7   N9
CONECT      N9     3 C10  C5   N8
CONECT      O16    2 C2   H14
CONECT      C17    3 C1   C18  N21
CONECT      C18    3 C19  C4   C17
CONECT      N20    3 C19  N21  H15
CONECT      N21    2 C17  N20
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C27  C26  H16
CONECT      C26    3 C25  C28  H17
CONECT      C28    3 C23  C26  H18
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C27
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 O16
CONECT      H15    1 N20
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C28
END   
HET    C3Z             46
HETNAM     C3Z 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol
HETNAM   2 C3Z -6-ol
FORMUL      C3Z    C23 H18 N4 O1

RESIDUE   C40     76
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      C16    4 N15  C17 H161 H162
CONECT      N15    3 C13  C16  H15
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C16  C18  C19  H17
CONECT      C19    4 C17  C20 H191 H192
CONECT      N21    3 C20 H211 H212
CONECT      C20    4 C19  N21  C22  H20
CONECT      C22    4 C20  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      C30    4 N29  C31 H301 H302
CONECT      N29    3 C27  C30  H29
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    C40             76
HETNAM     C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-D
HETNAM   2 C40 IMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
FORMUL      C40    C25 H43 N3 O5

RESIDUE   C41     92
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17  C20  H16
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N22  C23  H21
CONECT      N22    3 C21 H221 H222
CONECT      C23    4 C21  O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27  C30  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    3 C26  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33  C35  C36  C37
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 C34  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37 H391 H392
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H32    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    C41             92
HETNAM     C41 ALISKIREN
FORMUL      C41    C30 H53 N3 O6

RESIDUE   C42     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N    H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      N      3 C3'  HN1  HN2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    C42             35
HETNAM     C42 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C42    C9 H15 N4 O6 P1

RESIDUE   C43     45
CONECT      P      4 OP3  OP2  OP1  O5'
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OC'    2 CB'  CD'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    C43             45
HETNAM     C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C43    C12 H20 N3 O9 P1

RESIDUE   C44     84
CONECT      C1     3 N2   O7   C8
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C6   O82  H4
CONECT      C5     4 C3   C14 H5C1 H5C2
CONECT      C6     4 C4   N20 H6C1 H6C2
CONECT      O7     1 C1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N32
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N75
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C6   C54  H20
CONECT      N32    3 C10  C33  H32
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      S41    4 C42  O52  O53  N75
CONECT      C42    4 S41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N75 H451 H452
CONECT      O52    1 S41
CONECT      O53    1 S41
CONECT      C54    4 N20  C56  C60  H54
CONECT      C56    4 C54  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    3 C58  C60  C67
CONECT      C60    3 C54  C59  C70
CONECT      C67    3 C59  C68  H67
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C60  C69  H70
CONECT      N75    3 C12  S41  C45
CONECT      O82    2 C4   H82
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H82    1 O82
CONECT      H20    1 N20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H32    1 N32
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H54    1 C54
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT      H68    1 C68
CONECT      H69    1 C69
END   
HET    C44             84
HETNAM     C44 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydr
HETNAM   2 C44 onaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazi
HETNAM   3 C44 nan-2-yl)-5-(ethylamino)benzamide
FORMUL      C44    C33 H42 N4 O4 S1

RESIDUE   C45     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   O    H4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      CM2    4 O   HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HA
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O      2 N4   CM2
CONECT      O3P    1 P
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    C45             38
HETNAM     C45 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C45    C10 H16 N3 O8 P1

RESIDUE   C46     39
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   O4   H4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H6
CONECT      CM5    4 C5   C7  HM51 HM52
CONECT      O4     2 N4   C7
CONECT      C7     4 CM5  O4  H7C1 H7C2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    C46             39
HETNAM     C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTID
HETNAM   2 C46 INE)-5'-MONOPHOSPHATE
FORMUL      C46    C11 H16 N3 O8 P1

RESIDUE   C47     78
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   C14  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N13
CONECT      N13    3 C12  C14  C15
CONECT      C14    4 C5   N13 H141 H142
CONECT      C15    3 N13  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  C19  C20  C21
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C18  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C47             78
HETNAM     C47 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROX
HETNAM   2 C47 Y-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOL
HETNAM   3 C47 INE-3-CARBOXYLATE
FORMUL      C47    C27 H43 N3 O5

RESIDUE   C48     56
CONECT      O1     1 C9
CONECT      O2     1 C11
CONECT      O3     1 C12
CONECT      O4     1 C21
CONECT      N5     3 C12  C13  HN5
CONECT      N6     3 C21  C22  C23
CONECT      N7     3 C9   C24  HN7
CONECT      N8     2 C26  C30
CONECT      C9     3 O1   N7   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 O3   N5   C11
CONECT      C13    4 N5   C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 O4   N6   C13
CONECT      C22    4 N6  H221 H222 H223
CONECT      C23    4 N6  H231 H232 H233
CONECT      C24    4 N7   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 N8   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 N8   C29  H30
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    C48             56
HETNAM     C48 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYR
HETNAM   2 C48 IDIN-2-YL-ETHYL)-SUCCINAMIDE
FORMUL      C48    C22 H26 N4 O4

RESIDUE   C49     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N4   C5
CONECT      N4     2 C4   HN1
CONECT      C5     4 C4   C6   CM5  F
CONECT      C6     3 N1   C5   SG
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      F      1 C5
CONECT      SG     1 C6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HN1    1 N4
END   
HET    C49             38
HETNAM     C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSP
HETNAM   2 C49 HATE
FORMUL      C49    C10 H15 F1 N3 O7 P1 S1

RESIDUE   C4A     71
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   C13  H6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C8     3 O9   N7   O10
CONECT      O9     1 C8
CONECT      N7     3 C6   C8   HN7
CONECT      O10    2 C8   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      O14    1 C13
CONECT      C15    3 N16  N38  C13
CONECT      N16    2 C15  O17
CONECT      O17    2 N16  C18
CONECT      C18    3 O17  C19  N38
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C23  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C33  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C29  C32 H331 H332
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C31  C36  H37
CONECT      N38    2 C15  C18
CONECT      C13    3 C6   O14  C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    C4A             71
HETNAM     C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-Y
HETNAM   2 C4A LAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]P
HETNAM   3 C4A ENTYL}CARBAMATE
FORMUL      C4A    C28 H33 N5 O5

RESIDUE   C4B     33
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C2A  C6A
CONECT      C2A    3 N1   O2A  N3
CONECT      O2A    1 C2A
CONECT      N3     3 C2A  C4A  HN3
CONECT      C4A    3 N3   O4A  N5
CONECT      O4A    1 C4A
CONECT      N5     3 C4A  C6A  HN5
CONECT      C6A    3 N1   N5   O6A
CONECT      O6A    1 C6A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      HN5    1 N5
END   
HET    C4B             33
HETSYN     C4B 1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione; 1-D-gl
HETSYN   2 C4B ucosyl-1,3,5-triazinane-2,4,6-trione; 1-glucosyl-1,3,5-
HETSYN   3 C4B triazinane-2,4,6-trione
HETNAM     C4B 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione
FORMUL      C4B    C9 H13 N3 O8

RESIDUE   C4C     40
CONECT      C1     4 N3  H11A  H12 H13A
CONECT      N3     3 C1   C2   C3
CONECT      C2     4 N3   H21  H22  H23
CONECT      C3     4 N3   C4   H31  H32
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   C12  C5
CONECT      C12    3 N1   C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N2   H16
CONECT      N2     2 C12  C16
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   CL1
CONECT      CL1    1 C9
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    C4C             40
HETNAM     C4C N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-
HETNAM   2 C4C 1,2-diamine
FORMUL      C4C    C16 H20 Cl1 N3

RESIDUE   C4D     72
CONECT      C1     3 C3   C5   C8
CONECT      C2     4 C12  H24  H23  H22
CONECT      C3     4 C1   H3   H31  H2
CONECT      C4     3 C12  C16  H4
CONECT      C5     3 C1   C17  H5
CONECT      C6     4 C22  H6   H61  H62
CONECT      C7     4 C32  H71  H72  H7
CONECT      C8     4 C1   H82  H8   H81
CONECT      C10    4 C33  H10 H102 H101
CONECT      C12    3 C2   C4   C14
CONECT      C14    4 C12 H142  H14 H141
CONECT      C16    3 C4   C20  H20
CONECT      C17    4 C5   C21  H21  H17
CONECT      C20    3 C16  C22  H28
CONECT      C21    4 C17  C23  H29 H211
CONECT      C22    3 C6   C20  C26
CONECT      C23    3 C21  C27  C9
CONECT      C26    3 C22  C28  H36
CONECT      C27    3 C23  C29  H37
CONECT      C28    3 C26  C30  H38
CONECT      C29    3 C27  C31  H39
CONECT      C30    3 C28  C32  H40
CONECT      C31    3 C29  C33  H41
CONECT      C32    3 C7   C30  C34
CONECT      C33    3 C10  C31  C35
CONECT      C34    3 C32  C38  H42
CONECT      C35    3 C33  C39  H43
CONECT      C38    3 C34  C39  H50
CONECT      C39    3 C35  C38  H51
CONECT      C9     4 C23  H9   H92  H91
CONECT      H24    1 C2
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H2     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H7     1 C7
CONECT      H82    1 C8
CONECT      H8     1 C8
CONECT      H81    1 C8
CONECT      H10    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H142    1 C14
CONECT      H14    1 C14
CONECT     H141    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H17    1 C17
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT     H211    1 C21
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 C30
CONECT      H41    1 C31
CONECT      H42    1 C34
CONECT      H43    1 C35
CONECT      H50    1 C38
CONECT      H51    1 C39
CONECT      H9     1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
END   
HET    C4D             72
HETSYN     C4D (4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexameth
HETSYN   2 C4D yltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
HETNAM     C4D 4,4'-Diaponeurosporene
FORMUL      C4D    C30 H42

RESIDUE   C4E     27
CONECT      N10    3 C11  C7  HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C7     3 N10  C6   C8
CONECT      C6     3 C7   N5   H6
CONECT      C8     3 C7   C9   C4
CONECT      C9     3 C8   C1   H9
CONECT      C4     3 C8   N5   N3
CONECT      N5     3 C6   C4   HN5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C9   C2   H1
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    C4E             27
HETNAM     C4E N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
FORMUL      C4E    C13 H11 N3

RESIDUE   C4F     32
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O14    2 C15  C13
CONECT      C13    3 O14  C16  C12
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C11  H18
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C18  C12  C10
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     3 C10  C1   C8
CONECT      C1     3 C9   C6   C2
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C1   N7   N5
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    C4F             32
HETNAM     C4F 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      C4F    C15 H14 N2 O1

RESIDUE   C4G     37
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C02  H14
CONECT      C01    4 C02  C03  H15  H16
CONECT      C02    4 NH2  C01  H17  H18
CONECT      C03    4 C01  N01  H19  H20
CONECT      N01    3 C03  H21  H22
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 NH2
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 N01
CONECT      H22    1 N01
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    C4G             37
HETNAM     C4G N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine
FORMUL      C4G    C9 H21 N5 O2

RESIDUE   C4H     54
CONECT      C1     3 C2   C3   C10
CONECT      C2     3 C1   C13  H2
CONECT      C3     3 C1   N4   C7
CONECT      N4     3 C3   C5   C6
CONECT      C5     4 N4   H51  H52  H53
CONECT      C6     4 N4   H61  H62  H63
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      S14    4 C11  N15  O26  O27
CONECT      N15    3 S14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  S25 H241 H242
CONECT      S25    2 C24  H25
CONECT      O26    1 S14
CONECT      O27    1 S14
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 S25
END   
HET    C4H             54
HETSYN     C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHY
HETSYN   2 C4H L]-3-MERCAPTOPROPIONAMIDE
HETNAM     C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUT
HETNAM   2 C4H YL]-3-SULFANYLPROPANAMIDE
FORMUL      C4H    C19 H27 N3 O3 S2

RESIDUE   C4I     90
CONECT      N1     2 C5   C8
CONECT      N3     3 C17  C16  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C9   N2
CONECT      C8     3 N1   C11  C9
CONECT      C10    4 C13  C9   H3   H4
CONECT      C13    4 C10  C12  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C17    3 N3   C18  O1
CONECT      C20    4 C18  N4   H9   H10
CONECT      C21    4 C22  C18  H11  H12
CONECT      C22    4 C21  C19  H13  H14
CONECT      C24    3 C28  C23  C27
CONECT      C26    3 C25  C27  H15
CONECT      C28    3 C24  C29  H16
CONECT      C1     3 C6   C2   H17
CONECT      C11    4 C8   C12  H18  H19
CONECT      C12    4 C13  C11  H20  H21
CONECT      C14    4 C15  N2   H22  H23
CONECT      C16    4 N3   C15  H24  H25
CONECT      C18    4 C17  C20  C21  H26
CONECT      C19    4 C22  N4   H27  H28
CONECT      C2     3 C1   C3   H29
CONECT      C23    4 C24  N4   H30  H31
CONECT      C25    3 C26  C29  C30
CONECT      C27    3 C24  C26  H32
CONECT      C29    3 C28  C25  H33
CONECT      C3     3 C4   C2   H34
CONECT      C30    3 C25  N5   O2
CONECT      C31    3 C34  C35  N5
CONECT      C32    3 C33  C36  H35
CONECT      C33    3 C32  C34  H36
CONECT      C34    3 C31  C33  H37
CONECT      C35    3 C31  C36  C38
CONECT      C36    3 C32  C35  C37
CONECT      C37    3 C36  C40  H38
CONECT      C38    3 C35  C39  H39
CONECT      C39    3 C38  C40  H40
CONECT      C40    3 C37  C39  H41
CONECT      C9     3 C7   C8   C10
CONECT      N2     3 C7   C14  H42
CONECT      N4     3 C20  C19  C23
CONECT      N5     3 C30  C31  H44
CONECT      O1     1 C17
CONECT      O2     1 C30
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C1
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C2
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C3
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C37
CONECT      H39    1 C38
CONECT      H40    1 C39
CONECT      H41    1 C40
CONECT      H42    1 N2
CONECT      H44    1 N5
END   
HET    C4I             90
HETNAM     C4I (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-
HETNAM   2 C4I ~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]pip
HETNAM   3 C4I eridine-3-carboxamide
FORMUL      C4I    C40 H43 N5 O2

RESIDUE   C4J     51
CONECT      C6     3 C5   N1   H1
CONECT      C5     3 C6   C4   C1'
CONECT      N1     3 C6   C2   C1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   C3
CONECT      C4     3 C5   N3   O4
CONECT      C1     4 N1   H2   H3   H4
CONECT      C1'    4 C5   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  O2'  H6
CONECT      C3     4 N3   C31  H7   H8
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C31    4 C3   C32  H10  H11
CONECT      C32    4 C31  C34  N33  H12
CONECT      C34    3 C32  O35  O36
CONECT      C4'    4 C3'  C5'  O4'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      N33    3 C32  H16  H17
CONECT      O2     1 C2
CONECT      O2'    2 C2'  H19
CONECT      O3'    2 C3'  H20
CONECT      O35    2 C34  H21
CONECT      O36    1 C34
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P    H23
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3'
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 N33
CONECT      H17    1 N33
CONECT      H19    1 O2'
CONECT      H20    1 O3'
CONECT      H21    1 O35
xxCONECT      H23    1 OP2
CONECT      OP3    2 P    H24
xxCONECT      H24    1 OP3
END   
HET    C4J             51
HETNAM     C4J (5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-d
HETNAM   2 C4J ioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-
HETNAM   3 C4J phosphono-L-arabinitol
FORMUL      C4J    C14 H22 N3 O11 P1

RESIDUE   C4K     52
CONECT      C1     3 C2   C4   C6
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C9   H1
CONECT      O5     2 C2   H2
CONECT      C8     3 C9   C12  C4
CONECT      C9     3 C3   C8   N10
CONECT      C12    3 C8   C13  N11
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C18  H5
CONECT      C16    3 C17  C18  H6
CONECT      C19    3 C14  C17  H7
CONECT      C20    4 C17  H8   H9   H10
CONECT      C21    3 C22  C27  H11
CONECT      C22    3 C21  C23  H12
CONECT      C24    3 C23  C28  H13
CONECT      N25    3 C6   C23  C26
CONECT      C27    3 C21  C28  O31
CONECT      C30    4 O29  O31  H14  H15
CONECT      C4     3 C1   C8   H16
CONECT      C6     3 C1   N25  O7
CONECT      O7     1 C6
CONECT      N10    3 C9   N11  H17
CONECT      N11    2 C12  N10
CONECT      C17    3 C16  C19  C20
CONECT      C18    3 C15  C16  H18
CONECT      C23    3 C22  C24  N25
CONECT      C26    4 N25  H19  H20  H21
CONECT      C28    3 C24  C27  O29
CONECT      O29    2 C30  C28
CONECT      O31    2 C27  C30
CONECT      H1     1 C3
CONECT      H2     1 O5
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C4
CONECT      H17    1 N10
CONECT      H18    1 C18
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    C4K             52
HETNAM     C4K ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphe
HETNAM   2 C4K nyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
FORMUL      C4K    C24 H21 N3 O4

RESIDUE   C4L     28
CONECT      O1     1 C4
CONECT      C4     3 O1   O2   C3
CONECT      O2     2 C4   H1
CONECT      C3     4 C4   C2   N1   H2
CONECT      C2     4 C3   C1   H3   H4
CONECT      C1     4 C2   O3   H5   H6
CONECT      O3     2 C1   H7
CONECT      N1     3 C3   C5   H8
CONECT      C5     3 N1   O4   C6
CONECT      O4     1 C5
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   H13  H14  H15
CONECT      H1     1 O2
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 O3
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
END   
HET    C4L             28
HETNAM     C4L N-butanoyl-L-homoserine
FORMUL      C4L    C8 H15 N1 O4

RESIDUE   C4M     55
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   C8   S12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    3 C3   C8   C11
CONECT      C11    4 C10 H111 H112 H113
CONECT      S12    4 C7   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C21  H19
CONECT      N20    3 C19 H201 H202
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    C4M             55
HETSYN     C4M INHIBITOR OF THROMBIN
HETNAM     C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2
HETNAM   2 C4M ,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C4M    C20 H28 N2 O4 S1

RESIDUE   C4N     52
CONECT      C1     3 C2   C4   C6
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C10  H1
CONECT      O5     2 C2   H2
CONECT      C9     3 C10  C13  C4
CONECT      C10    3 C3   C9   N11
CONECT      C13    3 C9   C14  N12
CONECT      C14    4 C13  C15  H3   H4
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C19  H5
CONECT      C19    3 C16  C17  H6
CONECT      C20    3 C15  C18  H7
CONECT      C21    4 N7   H8   H9   H10
CONECT      C22    4 N7   C23  H11  H12
CONECT      C24    3 C27  C23  H13
CONECT      C27    3 C24  C25  H14
CONECT      C30    4 C18  H15  H16  H17
CONECT      C4     3 C1   C9   H18
CONECT      C6     3 C1   N7   O8
CONECT      N7     3 C21  C22  C6
CONECT      O8     1 C6
CONECT      N11    3 C10  N12  H19
CONECT      N12    2 C13  N11
CONECT      C17    3 C19  C18  H20
CONECT      C18    3 C20  C30  C17
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C27  C26  CL
CONECT      C26    3 C25  C28  H21
CONECT      C28    3 C23  C26  H22
CONECT      CL     1 C25
CONECT      H1     1 C3
CONECT      H2     1 O5
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C4
CONECT      H19    1 N11
CONECT      H20    1 C17
CONECT      H21    1 C26
CONECT      H22    1 C28
END   
HET    C4N             52
HETNAM     C4N ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylp
HETNAM   2 C4N henyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
FORMUL      C4N    C24 H22 Cl1 N3 O2

RESIDUE   C4O     15
CONECT      CAE    4 CAB  H1   H2   H3
CONECT      CAB    3 CAE  CAC  CAD
CONECT      CAC    3 CAB  CAF  H4
CONECT      CAF    3 CAC  CAH  H5
CONECT      CAH    3 CAF  CL   CAG
CONECT      CL     1 CAH
CONECT      CAG    3 CAH  CAD  H6
CONECT      CAD    3 CAB  CAG  H7
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAD
END   
HET    C4O             15
HETSYN     C4O 1-chloro-4-methylbenzene
HETNAM     C4O 1-chloranyl-4-methyl-benzene
FORMUL      C4O    C7 H7 Cl

RESIDUE   C4P     61
CONECT      N43    3 C40  C44  H43
CONECT      C40    3 N43  O41  N1
CONECT      O41    1 C40
CONECT      N1     3 C40  C2   C6
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6  H51A H52A
CONECT      C6     4 N1   C5   H61  H62
CONECT      C44    4 N43  C45  C47  H44
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      N54    3 C45  C55  H54
CONECT      C55    4 N54  C56  C58  H55
CONECT      C56    3 C55  O57  H56
CONECT      O57    1 C56
CONECT      C58    4 C55  S1  H581 H582
CONECT      S1     2 C58  C1
CONECT      C1     4 S1   C62  H11  H12
CONECT      C62    3 C1   C67  C63
CONECT      C67    3 C62  C66  H67
CONECT      C66    3 C67  C65  H66
CONECT      C65    3 C66  C64  H65
CONECT      C64    3 C65  C63  H64
CONECT      C63    3 C62  C64  H63
CONECT      C47    4 C44  C48 H471 H472
CONECT      C48    3 C47  C49  C50
CONECT      C49    3 C48  C51  H49
CONECT      C51    3 C49  C53  H51
CONECT      C53    3 C51  C52  H53
CONECT      C52    3 C53  C50  H52
CONECT      C50    3 C48  C52  H50
CONECT      H43    1 N43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H51A    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H44    1 C44
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H67    1 C67
CONECT      H66    1 C66
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H50    1 C50
END   
HET    C4P             61
HETSYN     C4P MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FOR
HETSYN   2 C4P MYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
HETNAM     C4P N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-
HETNAM   2 C4P 4-YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      C4P    C24 H29 N3 O4 S1

RESIDUE   C4Q     50
CONECT      C2     3 C3   N5   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM   C10
CONECT      C5     3 C6   C10  H5
CONECT      N5     2 C2   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N5   C8   C10
CONECT      CM     4 C4   N1'  HM   HMA
CONECT      C1'    4 N1'  C2'  H1' H1'A
CONECT      N1'    3 CM   C1'  C8'
CONECT      C10    3 C4   C5   C9
CONECT      C2'    4 C1'  N2'  H2' H2'A
CONECT      N2'    3 C2'  C3' HN2'
CONECT      C3'    4 N2'  C4'  H3' H3'A
CONECT      N3'    3 C4'  C5' HN3'
CONECT      C4'    4 C3'  N3'  H4' H4'A
CONECT      N4'    3 C6'  C7' HN4'
CONECT      C5'    4 N3'  C6'  H5' H5'A
CONECT      C6'    4 N4'  C5'  H6' H6'A
CONECT      C7'    4 N4'  C8'  H7' H7'A
CONECT      C8'    4 N1'  C7'  H8' H8'A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H3'A    1 C3'
CONECT     H4'A    1 C4'
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT     HN2'    1 N2'
CONECT     HN3'    1 N3'
CONECT     HN4'    1 N4'
END   
HET    C4Q             50
HETNAM     C4Q 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
FORMUL      C4Q    C18 H27 N5

RESIDUE   C4R     29
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C      3 OXT  O    CA
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     4 CB   C15  RH   HSG
CONECT      C15    4 SG   C13  C10  H15
CONECT      C13    4 C15  C12  C16  H13
CONECT      C12    3 C13  C11  RH
CONECT      C11    3 C12  C10  RH
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C10  H17 H17A
CONECT      C10    4 C15  C11  C17  H10
CONECT      RH     3 SG   C12  C11
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H10    1 C10
CONECT      HSG    1 SG
END   
HET    C4R             29
HETSYN     C4R (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium
HETNAM     C4R (R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)pr
HETNAM   2 C4R opanoic acid rhodium
FORMUL      C4R    C10 H14 N1 O2 Rh1 S1 1+

RESIDUE   C4S     34
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H1N4 H2N4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      C5'    4 O5'  C4' H15' H25'
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  S4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H5     1 C5
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    C4S             34
HETNAM     C4S 2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate)
FORMUL      C4S    C9 H14 N3 O6 P1 S1

RESIDUE   C4T     49
CONECT      C1     3 C2   C4   C6
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C10  H1
CONECT      O5     2 C2   H2
CONECT      C9     3 C10  C13  C4
CONECT      C10    3 C3   C9   N11
CONECT      C13    3 C9   C14  N12
CONECT      C14    4 C13  C15  H3   H4
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C19  H5
CONECT      C19    3 C16  C17  H6
CONECT      C20    3 C15  C18  H7
CONECT      C21    4 N7   H8   H9   H10
CONECT      C22    4 N7   C23  H11  H12
CONECT      C24    3 C27  C23  H13
CONECT      C27    3 C24  C25  H14
CONECT      C4     3 C1   C9   H15
CONECT      C6     3 C1   N7   O8
CONECT      N7     3 C21  C22  C6
CONECT      O8     1 C6
CONECT      N11    3 C10  N12  H16
CONECT      N12    2 C13  N11
CONECT      C17    3 C19  C18  H17
CONECT      C18    3 C20  C17  H18
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C27  C26  CL
CONECT      C26    3 C25  C28  H19
CONECT      C28    3 C23  C26  H20
CONECT      CL     1 C25
CONECT      H1     1 C3
CONECT      H2     1 O5
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C4
CONECT      H16    1 N11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C26
CONECT      H20    1 C28
END   
HET    C4T             49
HETNAM     C4T ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-
HETNAM   2 C4T (phenylmethyl)-1~{H}-indazole-5-carboxamide
FORMUL      C4T    C23 H20 Cl1 N3 O2

RESIDUE   C4U     15
CONECT      CAE    4 CAB  H1   H2   H3
CONECT      CAB    3 CAE  CAC  CAD
CONECT      CAC    3 CAB  CAF  H4
CONECT      CAF    3 CAC  CL   CAH
CONECT      CL     1 CAF
CONECT      CAH    3 CAF  CAG  H5
CONECT      CAG    3 CAH  CAD  H6
CONECT      CAD    3 CAB  CAG  H7
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAC
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 CAD
END   
HET    C4U             15
HETSYN     C4U 1-chloro-3-methylbenzene
HETNAM     C4U 1-chloranyl-3-methyl-benzene
FORMUL      C4U    C7 H7 Cl

RESIDUE   C4V     67
CONECT      C13    4 C12  H44  H43  H45
CONECT      C18    4 C19  C22  C7   H56
CONECT      C17    4 C15  H55  H53  H54
CONECT      C16    4 C15  H50  H52  H51
CONECT      C15    4 C17  C16  C11  H49
CONECT      C19    3 C18  O20  O21
CONECT      C22    4 C18  C7   H58  H59
CONECT      C23    3 N8   O24  N25
CONECT      C11    4 C15  N9   H40  H41
CONECT      C12    4 C13  C10  C14  H42
CONECT      C27    3 C26  C28  H61
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C1   C5   H35
CONECT      C7     4 C18  C22  C1   H36
CONECT      N8     3 C23  C5   H37
CONECT      N9     3 C11  C4   C10
CONECT      C10    4 C12  N9   H39  H38
CONECT      C14    4 C12  H48  H47  H46
CONECT      O20    2 C19  H57
CONECT      O21    1 C19
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H60
CONECT      C26    3 C27  N25  C31
CONECT      C28    3 C27  C29  H62
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H63
CONECT      C31    3 C26  C30  H64
CONECT      C32    4 C29  H67  H66  H65
CONECT      H44    1 C13
CONECT      H43    1 C13
CONECT      H45    1 C13
CONECT      H56    1 C18
CONECT      H55    1 C17
CONECT      H53    1 C17
CONECT      H54    1 C17
CONECT      H50    1 C16
CONECT      H52    1 C16
CONECT      H51    1 C16
CONECT      H49    1 C15
CONECT      H58    1 C22
CONECT      H59    1 C22
CONECT      H40    1 C11
CONECT      H41    1 C11
CONECT      H42    1 C12
CONECT      H61    1 C27
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C6
CONECT      H36    1 C7
CONECT      H37    1 N8
CONECT      H39    1 C10
CONECT      H38    1 C10
CONECT      H48    1 C14
CONECT      H47    1 C14
CONECT      H46    1 C14
CONECT      H57    1 O20
CONECT      H60    1 N25
CONECT      H62    1 C28
CONECT      H63    1 C30
CONECT      H64    1 C31
CONECT      H67    1 C32
CONECT      H66    1 C32
CONECT      H65    1 C32
END   
HET    C4V             67
HETNAM     C4V (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylph
HETNAM   2 C4V enyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic a
HETNAM   3 C4V cid
FORMUL      C4V    C26 H35 N3 O3

RESIDUE   C4W     31
CONECT      C2     4 C3   N2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      C1     4 C2   O5   N1   H1
CONECT      O7     1 C7
CONECT      N1     2 C1   N3
CONECT      N3     2 N1   N4
CONECT      N4     1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    C4W             31
HETNAM     C4W 1-azido-beta-N-acetyl-D-glucosamine
FORMUL      C4W    C8 H14 N4 O5

RESIDUE   C4X     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O'   H3'
CONECT      C4'    4 C3'  O'  H4'1 H4'2
CONECT      O'     2 C3'  C4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    C4X             31
HETNAM     C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE
FORMUL      C4X    C9 H16 O6

RESIDUE   C4Y     50
CONECT      N1     3 C2   C3   H1
CONECT      C2     3 N1   O17  N18
CONECT      C3     4 N1   C4   H2   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   N16
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   H7
CONECT      N16    3 C7   H8   H9
CONECT      O17    1 C2
CONECT      N18    3 C2   C19  H10
CONECT      C19    4 N18  C20  H11  H12
CONECT      C20    3 C19  O23  N25
CONECT      O23    1 C20
CONECT      N25    3 C20  C26  C29
CONECT      C26    4 N25  C27  C42  H13
CONECT      C27    4 C26  C28  H14  H15
CONECT      C28    4 C27  C29  H16  H17
CONECT      C29    4 N25  C28  H18  H19
CONECT      C42    3 C26  C43  C47
CONECT      C43    3 C42  C44  H20
CONECT      C44    3 C43  C45  H21
CONECT      C45    3 C44  C46  H22
CONECT      C46    3 C45  C47  H23
CONECT      C47    3 C42  C46  H24
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 N16
CONECT      H9     1 N16
CONECT      H10    1 N18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C43
CONECT      H21    1 C44
CONECT      H22    1 C45
CONECT      H23    1 C46
CONECT      H24    1 C47
END   
HET    C4Y             50
HETNAM     C4Y 1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1
HETNAM   2 C4Y -yl]ethyl}urea
FORMUL      C4Y    C20 H24 N4 O2

RESIDUE   C4Z     86
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CAD    4 CAC  CAE  H6   H7
CONECT      CAC    4 CAD  CAB  H8   H9
CONECT      CAB    4 CAC  CAG  H10  H11
CONECT      CAG    4 CAB  CAF  H12  H13
CONECT      CAF    4 CAG  CAE  H14  H15
CONECT      CAE    4 CAD  CAF  CAH  H16
CONECT      CAH    4 CAE  CAI  H17  H18
CONECT      CAI    4 CAH  CBM  O3   H19
CONECT      CBM    3 CAI  OBN  OBO
CONECT      OBN    2 CBM  H20
CONECT      OBO    1 CBM
CONECT      O3     2 C3   CAI
CONECT      C2     4 C3   O2   C1   H21
CONECT      O2     2 C2   H22
CONECT      O4     2 C4   H23
CONECT      O6     2 C6   H24
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H25
CONECT      O1     2 C1   CAR
CONECT      CAR    4 O1   CAW  CAS  H26
CONECT      CAW    4 CAR  CAV  H27  H28
CONECT      CAV    4 CAW  CAU  H29  H30
CONECT      CAU    4 CAV  CAT  H31  H32
CONECT      CAT    4 CAU  CAS  H33  H34
CONECT      CAS    4 CAR  CAT  OAX  H35
CONECT      OAX    2 CAS  CAY
CONECT      CAY    4 OAX  OBA  CAZ  H36
CONECT      OBA    2 CAY  CBB
CONECT      CBB    4 OBA  CBH  CBC  H37
CONECT      CBH    4 CBB  H38  H39  H40
CONECT      CBC    4 CBB  OBG  CBD  H41
CONECT      OBG    2 CBC  H42
CONECT      CBD    4 CBC  OBF  CAZ  H43
CONECT      OBF    2 CBD  H44
CONECT      CAZ    4 CAY  CBD  OBE  H45
CONECT      OBE    2 CAZ  H46
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAF
CONECT      H15    1 CAF
CONECT      H16    1 CAE
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAI
CONECT      H20    1 OBN
CONECT      H21    1 C2
CONECT      H22    1 O2
CONECT      H23    1 O4
CONECT      H24    1 O6
CONECT      H25    1 C1
CONECT      H26    1 CAR
CONECT      H27    1 CAW
CONECT      H28    1 CAW
CONECT      H29    1 CAV
CONECT      H30    1 CAV
CONECT      H31    1 CAU
CONECT      H32    1 CAU
CONECT      H33    1 CAT
CONECT      H34    1 CAT
CONECT      H35    1 CAS
CONECT      H36    1 CAY
CONECT      H37    1 CBB
CONECT      H38    1 CBH
CONECT      H39    1 CBH
CONECT      H40    1 CBH
CONECT      H41    1 CBC
CONECT      H42    1 OBG
CONECT      H43    1 CBD
CONECT      H44    1 OBF
CONECT      H45    1 CAZ
CONECT      H46    1 OBE
END   
HET    C4Z             86
HETNAM     C4Z (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})
HETNAM   2 C4Z -2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{
HETNAM   3 C4Z R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]
HETNAM   4 C4Z oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan
HETNAM   5 C4Z oic acid
FORMUL      C4Z    C27 H46 O13

RESIDUE   C50     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     3 C4   C6   O9
CONECT      C6     4 N1   N5   C22  C23
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   HN8 HN8A
CONECT      O9     2 N5   C10
CONECT      C10    4 O9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  C16 CL20
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT     CL20    1 C15
CONECT     CL21    1 C16
CONECT      C22    4 C6   H22 H22A H22B
CONECT      C23    4 C6   H23 H23A H23B
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    C50             42
HETNAM     C50 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dih
HETNAM   2 C50 ydro-1,3,5-triazine-2,4-diamine
FORMUL      C50    C14 H19 Cl2 N5 O2

RESIDUE   C51     54
CONECT      C13    3 C18  N11  C14
CONECT      C18    3 C13  C17  H48
CONECT      C17    3 C18  C16  H47
CONECT      C16    3 C17  C15  C19
CONECT      C15    3 C16  C14  H46
CONECT      C19    2 C16  N20
CONECT      C21    3 C22  C7   H49
CONECT      C22    3 C21  N23  H50
CONECT      C24    3 N23  C25  C26
CONECT      C27    3 C26  C28  H52
CONECT      C1     4 C2   C6   C8   H30
CONECT      C2     4 C1   C3   H32  H31
CONECT      C3     4 C2   C4   H34  H33
CONECT      C4     4 C3   C5   C7   H35
CONECT      C5     4 C4   C6   H36  H37
CONECT      C6     4 C1   C5   H38  H39
CONECT      C7     3 C21  C4   C25
CONECT      C8     4 C1   C9   C10  H40
CONECT      C9     4 C8   H43  H42  H41
CONECT      C10    3 C8   N11  O12
CONECT      N11    3 C13  C10  H44
CONECT      O12    1 C10
CONECT      C14    3 C13  C15  H45
CONECT      N20    1 C19
CONECT      N23    2 C22  C24
CONECT      C25    3 C24  C7   C29
CONECT      C26    3 C24  C27  H51
CONECT      C28    3 C27  C29  H53
CONECT      C29    3 C25  C28  H54
CONECT      H48    1 C18
CONECT      H47    1 C17
CONECT      H46    1 C15
CONECT      H49    1 C21
CONECT      H50    1 C22
CONECT      H52    1 C27
CONECT      H30    1 C1
CONECT      H32    1 C2
CONECT      H31    1 C2
CONECT      H34    1 C3
CONECT      H33    1 C3
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C8
CONECT      H43    1 C9
CONECT      H42    1 C9
CONECT      H41    1 C9
CONECT      H44    1 N11
CONECT      H45    1 C14
CONECT      H51    1 C26
CONECT      H53    1 C28
CONECT      H54    1 C29
END   
HET    C51             54
HETNAM     C51 (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohex
HETNAM   2 C51 yl]propanamide
FORMUL      C51    C25 H25 N3 O1

RESIDUE   C52     44
CONECT      C8     3 C3   C7   H8
CONECT      C3     3 C8   C4   C2
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C1
CONECT      C1     3 N2   N3   N1
CONECT      N3     3 C1   HN3 HN3A
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   C5
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C9   O1   N4
CONECT      O1     1 C10
CONECT      C13    3 C9   C14  C12
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  N4   H11
CONECT      N4     3 C10  C11  C15
CONECT      C15    3 N4   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  C21
CONECT      C21    4 C17  F2   F3   F1
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F1     1 C21
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    C52             44
HETNAM     C52 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluorometh
HETNAM   2 C52 yl)phenyl]pyridin-2(1H)-one
FORMUL      C52    C21 H15 F3 N4 O1

RESIDUE   C53     21
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   H5
CONECT      N1     2 C5   C1
CONECT      C1     3 C2   N1   C6
CONECT      C6     3 C1   C7  H6C1
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C8     3 C7   O1   N2
CONECT      O1     1 C8
CONECT      N2     3 C8   C9   H2N
CONECT      C9     3 S1   N2   N3
CONECT      N3     2 C9  H3N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H3N1    1 N3
CONECT      H2N    1 N2
END   
HET    C53             21
HETNAM     C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOL
HETNAM   2 C53 IDIN-4-ONE
FORMUL      C53    C9 H7 N3 O1 S1

RESIDUE   C54     16
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   CN   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CN   HD2
CONECT      CN     3 CA   CD   HN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HN     1 CN
END   
HET    C54             16
HETNAM     C54 (1R)-cyclopent-2-ene-1-carboxylic acid
FORMUL      C54    C6 H8 O2

RESIDUE   C56     51
CONECT      O16    1 C15
CONECT      C15    3 O16  C2   N17
CONECT      C2     3 C15  C3   C1
CONECT      C3     3 C2   O13  C4
CONECT      O13    2 C3   C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N10  C6
CONECT      N10    3 C5   C12  C11
CONECT      C12    4 N10 H121 H122 H123
CONECT      C11    4 N10 H111 H112 H113
CONECT      C6     3 C5   N7   C1
CONECT      N7     3 C6   O9   O8
CONECT      O9     1 N7
CONECT      O8     1 N7
CONECT      C1     3 C2   C6   H1
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C05 H181 H182
CONECT      C05    4 C18  C06  N09  H05
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C05  C08  C10
CONECT      C10    4 N09  C13 H101 H102
CONECT      C13    4 C10 H131 H132 H133
CONECT      H17    1 N17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H05    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    C56             51
HETNAM     C56 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHY
HETNAM   2 C56 L}-2-METHOXY-5-NITROBENZAMIDE
FORMUL      C56    C17 H26 N4 O4

RESIDUE   C57     51
CONECT      O16    1 C15
CONECT      C15    3 O16  C2   N17
CONECT      C2     3 C15  C3   C1
CONECT      C3     3 C2   O13  C4
CONECT      O13    2 C3   C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N10  C6
CONECT      N10    3 C5   C12  C11
CONECT      C12    4 N10 H121 H122 H123
CONECT      C11    4 N10 H111 H112 H113
CONECT      C6     3 C5   N7   C1
CONECT      N7     3 C6   O9   O8
CONECT      O9     1 N7
CONECT      O8     1 N7
CONECT      C1     3 C2   C6   H1
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C05 H181 H182
CONECT      C07    4 C06  C08 H071 H072
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    4 C18  C06  N09  H05
CONECT      N09    3 C05  C10  C08
CONECT      C10    4 N09  C13 H101 H102
CONECT      C08    4 C07  N09 H081 H082
CONECT      C13    4 C10 H131 H132 H133
CONECT      H1     1 C1
CONECT      H17    1 N17
CONECT      H4     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H05    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    C57             51
HETNAM     C57 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHY
HETNAM   2 C57 L}-2-METHOXY-5-NITROBENZAMIDE
FORMUL      C57    C17 H26 N4 O4

RESIDUE   C58     55
CONECT      C      4 N    C1   C17  H
CONECT      N      3 C    HN   HNA
CONECT      S      2 C4   C7
CONECT      C1     4 C    N1   H1   H1A
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C5
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   N3   C12
CONECT      N3     2 C3   C4
CONECT      C4     3 S    N3   C5
CONECT      N4     2 C14  C15
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 S    C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C6   C10  H11 H11A
CONECT      C12    3 C3   C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N4   C13  H14
CONECT      C15    3 N4   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 C    C18  H17 H17A
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    C58             55
HETNAM     C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro
HETNAM   2 C58 [1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
FORMUL      C58    C24 H25 N5 S1

RESIDUE   C5A     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CD  HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD  HG21 HG22
CONECT      CD     4 CB1  CG2  CE   HD
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE  HOZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HD     1 CD
CONECT     HOZ2    1 OZ2
END   
HET    C5A             23
HETSYN     C5A 1S,3S-ACPD
HETNAM     C5A (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid
FORMUL      C5A    C7 H11 N1 O4

RESIDUE   C5B     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CD  HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD  HG21 HG22
CONECT      CD     4 CB1  CG2  CE   HD
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE  HOZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HD     1 CD
CONECT     HOZ2    1 OZ2
END   
HET    C5B             23
HETSYN     C5B 1S,3R-ACPD
HETNAM     C5B (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID
FORMUL      C5B    C7 H11 N1 O4

RESIDUE   C5C     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   C5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   H51  H52
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HXT    1 OXT
END   
HET    C5C             28
HETNAM     C5C S-CYCLOPENTYL THIOCYSTEINE
FORMUL      C5C    C8 H15 N1 O2 S2

RESIDUE   C5D     65
CONECT      C20    4 C22  C17  H20 H20A
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  C27  C26  O3
CONECT      C27    4 C25  F11  F19  F21
CONECT      C26    4 C25  F28  F29  F30
CONECT      O3     2 C25  HO3
CONECT      F11    1 C27
CONECT      F19    1 C27
CONECT      F21    1 C27
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      F30    1 C26
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  H8
CONECT      C10    4 C1   C5   H10 H10A
CONECT      C12    4 C13  H12 H12A H12B
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C20  C13  C16  C9
CONECT      C18    4 C13  H18 H18A H18B
CONECT      O1     2 C1   HO1
CONECT      C9     4 C17  H9   H9A  H9B
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    C5D             65
HETNAM     C5D (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-tri
HETNAM   2 C5D fluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclo
HETNAM   3 C5D pentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
FORMUL      C5D    C24 H32 F6 O3

RESIDUE   C5E     28
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    C5   C4
CONECT      C5     4 N    C6  H51C H52C
CONECT      C6     4 C5   C10  C7   H6
CONECT      C10    4 C6   N1  H101 H102
CONECT      N1     3 C10  C9   HA
CONECT      C9     4 N1   C8  H91C H92C
CONECT      C8     4 C9   C7   C4   H8
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C4     3 N    C8   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C    C2   H1
CONECT      H1     1 C1
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HA     1 N1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    C5E             28
HETSYN     C5E CYTISINE
HETNAM     C5E (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-
HETNAM   2 C5E A][1,5]DIAZOCIN-8-ONE
FORMUL      C5E    C11 H14 N2 O1

RESIDUE   C5F     32
CONECT      C06    4 C07  C08  C09  H16
CONECT      C07    4 C06  C08  CL1  CL2
CONECT      C08    4 C06  C07  H82  H81
CONECT      C09    3 C06  C10  C11
CONECT      C10    3 C09  C12  H10
CONECT      C11    3 C09  C13  H11
CONECT      C12    3 C10  C14  H21
CONECT      C13    3 C11  C14  H31
CONECT      C14    3 C12  C13  O03
CONECT      C15    4 C16  C17  C18  O03
CONECT      C16    4 C15  H62  H61  H63
CONECT      C17    4 C15  H72  H71  H73
CONECT      C18    3 C15  O04  O05
CONECT      O03    2 C14  C15
CONECT      O04    2 C18  H1
CONECT      O05    1 C18
CONECT      CL1    1 C07
CONECT      CL2    1 C07
CONECT      H16    1 C06
CONECT      H82    1 C08
CONECT      H81    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H21    1 C12
CONECT      H31    1 C13
CONECT      H62    1 C16
CONECT      H61    1 C16
CONECT      H63    1 C16
CONECT      H72    1 C17
CONECT      H71    1 C17
CONECT      H73    1 C17
CONECT      H1     1 O04
END   
HET    C5F             32
HETNAM     C5F 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpro
HETNAM   2 C5F panoic acid
FORMUL      C5F    C13 H14 Cl2 O3

RESIDUE   C5G     61
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO'2
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D  H3T
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HOD
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C1'  C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO'2    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H3T    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HOD    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO'6    1 O6'
END   
HET    C5G             61
HETNAM     C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID E
HETNAM   2 C5G STER
FORMUL      C5G    C15 H25 N3 O16 P2

RESIDUE   C5H     86
CONECT      CBI    4 CBH  CBJ  H1   H2
CONECT      CBH    4 CBI  CBM  H3   H4
CONECT      CBM    4 CBH  CBL  H5   H6
CONECT      CBL    4 CBM  CBK  H7   H8
CONECT      CBK    4 CBL  CBJ  H9   H10
CONECT      CBJ    4 CBI  CBK  CBG  H11
CONECT      CBG    4 CBJ  CAA  H12  H13
CONECT      CAA    4 CBG  CAB  O3   H14
CONECT      CAB    3 CAA  OAD  OAC
CONECT      OAD    1 CAB
CONECT      OAC    2 CAB  H15
CONECT      O3     2 CAA  C3
CONECT      C3     4 O3   C2   C4   H16
CONECT      C2     4 C3   O2   C1   H17
CONECT      O2     2 C2   H18
CONECT      C4     4 C3   O4   C5   H19
CONECT      O4     2 C4   H20
CONECT      C5     4 C4   C6   O5   H21
CONECT      C6     4 C5   O6   H22  H23
CONECT      O6     2 C6   H24
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H25
CONECT      O1     2 C1   CAQ
CONECT      CAQ    4 O1   CAR  CAV  H26
CONECT      CAR    4 CAQ  CAS  H27  H28
CONECT      CAS    4 CAR  CAT  H29  H30
CONECT      CAT    4 CAS  CAU  H31  H32
CONECT      CAU    4 CAT  CAV  H33  H34
CONECT      CAV    4 CAQ  CAU  OAW  H35
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  OAY  CBE  H36
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  CBN  CBA  H37
CONECT      CBN    4 CAZ  FBP  FBQ  FBO
CONECT      FBP    1 CBN
CONECT      FBQ    1 CBN
CONECT      FBO    1 CBN
CONECT      CBA    4 CAZ  OBB  CBC  H38
CONECT      OBB    2 CBA  H39
CONECT      CBC    4 CBA  OBD  CBE  H40
CONECT      OBD    2 CBC  H41
CONECT      CBE    4 CAX  CBC  OBF  H42
CONECT      OBF    2 CBE  H43
CONECT      H1     1 CBI
CONECT      H2     1 CBI
CONECT      H3     1 CBH
CONECT      H4     1 CBH
CONECT      H5     1 CBM
CONECT      H6     1 CBM
CONECT      H7     1 CBL
CONECT      H8     1 CBL
CONECT      H9     1 CBK
CONECT      H10    1 CBK
CONECT      H11    1 CBJ
CONECT      H12    1 CBG
CONECT      H13    1 CBG
CONECT      H14    1 CAA
CONECT      H15    1 OAC
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 O2
CONECT      H19    1 C4
CONECT      H20    1 O4
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 O6
CONECT      H25    1 C1
CONECT      H26    1 CAQ
CONECT      H27    1 CAR
CONECT      H28    1 CAR
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAT
CONECT      H32    1 CAT
CONECT      H33    1 CAU
CONECT      H34    1 CAU
CONECT      H35    1 CAV
CONECT      H36    1 CAX
CONECT      H37    1 CAZ
CONECT      H38    1 CBA
CONECT      H39    1 OBB
CONECT      H40    1 CBC
CONECT      H41    1 OBD
CONECT      H42    1 CBE
CONECT      H43    1 OBF
END   
HET    C5H             86
HETNAM     C5H (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})
HETNAM   2 C5H -2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2
HETNAM   3 C5H -[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-
HETNAM   4 C5H 6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-y
HETNAM   5 C5H l]oxy-propanoic acid
FORMUL      C5H    C27 H43 F3 O13

RESIDUE   C5I     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C5   HN3
CONECT      C5     3 N3   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C5   C9
CONECT      N11    2 C8   N12
CONECT      N12    2 N11  N13
CONECT      N13    3 C7   N12  C14
CONECT      C14    4 N13  C16  C20  H14
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 C14  N19  H20 H20A
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    2 C23  N25
CONECT      N25    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    C5I             38
HETNAM     C5I 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]py
HETNAM   2 C5I ridin-1(6H)-yl)piperidin-1-yl]propanenitrile
FORMUL      C5I    C15 H15 N7 O1

RESIDUE   C5J     12
CONECT      C2     3 N1   N4   O3
CONECT      C5     3 N6   N4   O7
CONECT      N1     3 C2   H1   H2
CONECT      N6     3 C5   H3   H4
CONECT      N4     3 C2   C5   H5
CONECT      O3     1 C2
CONECT      O7     1 C5
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N6
CONECT      H4     1 N6
CONECT      H5     1 N4
END   
HET    C5J             12
HETNAM     C5J dicarbonimidic diamide
FORMUL      C5J    C2 H5 N3 O2

RESIDUE   C5K     89
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CBI    4 CBH  CBJ  H6   H7
CONECT      CBH    4 CBI  CBM  H8   H9
CONECT      CBM    4 CBH  CBL  H10  H11
CONECT      CBL    4 CBM  CBK  H12  H13
CONECT      CBK    4 CBL  CBJ  H14  H15
CONECT      CBJ    4 CBI  CBK  CBG  H16
CONECT      CBG    4 CBJ  CAA  H17  H18
CONECT      CAA    4 CBG  CAB  O3   H19
CONECT      CAB    3 CAA  OAC  OAD
CONECT      OAC    2 CAB  H20
CONECT      OAD    1 CAB
CONECT      O3     2 C3   CAA
CONECT      C2     4 C3   O2   C1   H21
CONECT      O2     2 C2   H22
CONECT      O4     2 C4   H23
CONECT      O6     2 C6   H24
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H25
CONECT      O1     2 C1   CAQ
CONECT      CAQ    4 O1   CAR  CAV  H26
CONECT      CAR    4 CAQ  CAS  H27  H28
CONECT      CAS    4 CAR  CAT  H29  H30
CONECT      CAT    4 CAS  CAU  H31  H32
CONECT      CAU    4 CAT  CBB  CAV  H33
CONECT      CBB    4 CAU  H34  H35  H36
CONECT      CAV    4 CAQ  CAU  OAW  H37
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  OAY  CBE  H38
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  CBN  CBA  H39
CONECT      CBN    4 CAZ  FBQ  FBO  FBP
CONECT      FBQ    1 CBN
CONECT      FBO    1 CBN
CONECT      FBP    1 CBN
CONECT      CBA    4 CAZ  OBB  CBC  H40
CONECT      OBB    2 CBA  H41
CONECT      CBC    4 CBA  OBD  CBE  H42
CONECT      OBD    2 CBC  H43
CONECT      CBE    4 CAX  CBC  OBF  H44
CONECT      OBF    2 CBE  H45
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CBI
CONECT      H7     1 CBI
CONECT      H8     1 CBH
CONECT      H9     1 CBH
CONECT      H10    1 CBM
CONECT      H11    1 CBM
CONECT      H12    1 CBL
CONECT      H13    1 CBL
CONECT      H14    1 CBK
CONECT      H15    1 CBK
CONECT      H16    1 CBJ
CONECT      H17    1 CBG
CONECT      H18    1 CBG
CONECT      H19    1 CAA
CONECT      H20    1 OAC
CONECT      H21    1 C2
CONECT      H22    1 O2
CONECT      H23    1 O4
CONECT      H24    1 O6
CONECT      H25    1 C1
CONECT      H26    1 CAQ
CONECT      H27    1 CAR
CONECT      H28    1 CAR
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAT
CONECT      H32    1 CAT
CONECT      H33    1 CAU
CONECT      H34    1 CBB
CONECT      H35    1 CBB
CONECT      H36    1 CBB
CONECT      H37    1 CAV
CONECT      H38    1 CAX
CONECT      H39    1 CAZ
CONECT      H40    1 CBA
CONECT      H41    1 OBB
CONECT      H42    1 CBC
CONECT      H43    1 OBD
CONECT      H44    1 CBE
CONECT      H45    1 OBF
END   
HET    C5K             89
HETNAM     C5K (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})
HETNAM   2 C5K -2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(
HETNAM   3 C5K 2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(
HETNAM   4 C5K trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(ox
HETNAM   5 C5K idanyl)oxan-4-yl]oxy-propanoic acid
FORMUL      C5K    C28 H45 F3 O13

RESIDUE   C5L     48
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      CA'    4 O2'  CB' HCA1 HCA2
CONECT      CB'    4 CA'  OC' HCB1 HCB2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HCD1 HCD2 HCD3
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H5''    1 C5'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HCA1    1 CA'
CONECT     HCA2    1 CA'
CONECT     HCB1    1 CB'
CONECT     HCB2    1 CB'
CONECT     HCD1    1 CD'
CONECT     HCD2    1 CD'
CONECT     HCD3    1 CD'
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    C5L             48
HETNAM     C5L 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen p
HETNAM   2 C5L hosphate)
FORMUL      C5L    C13 H22 N3 O9 P1

RESIDUE   C5M     68
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   C8   S12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    3 C3   C8   C11
CONECT      C11    4 C10 H111 H112 H113
CONECT      S12    4 C7   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  C20  N27  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C19  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32 CL34  C35
CONECT     CL34    1 C33
CONECT      C35    3 C29  C33  H35
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
END   
HET    C5M             68
HETNAM     C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYL
HETNAM   2 C5M BUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C5M    C27 H33 Cl1 N2 O4 S1

RESIDUE   C5N     83
CONECT      O1     2 C1   C2
CONECT      O2     1 C22
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 O1   C3   C12
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N1   C10
CONECT      N1     3 C4   C5   C9
CONECT      C5     4 N1   C6   H5   H6
CONECT      C6     4 C5   N2   H7   H8
CONECT      N2     3 C6   C7   C8
CONECT      C7     4 N2   H10  H11  H12
CONECT      C8     4 N2   C9   H13  H14
CONECT      C9     4 N1   C8   H15  H16
CONECT      C10    3 C4   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C2   C11  N3
CONECT      N3     3 C12  C13  H19
CONECT      C13    3 N3   N4   N8
CONECT      N4     2 C13  C14
CONECT      C14    3 N4   C15  H20
CONECT      C15    3 C14  C16  C33
CONECT      C16    4 C15  C17  H21  H40
CONECT      C17    4 C16  C18  H22  H41
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  N5   C33
CONECT      N5     3 C19  C20  N6
CONECT      C20    4 N5   H23  H24  H25
CONECT      N6     2 N5   C21
CONECT      C21    3 C18  N6   C22
CONECT      C22    3 O2   C21  N7
CONECT      N7     3 C22  C23  H26
CONECT      C23    3 N7   C24  C30
CONECT      C24    3 C23  C25  C27
CONECT      C25    4 C24  C26  H27  H28
CONECT      C26    4 C25  H29  H30  H31
CONECT      C27    3 C24  C28  H32
CONECT      C28    3 C27  C29  H33
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C23  C29  C31
CONECT      C31    4 C30  C32  H35  H36
CONECT      C32    4 C31  H37  H38  H39
CONECT      C33    3 C15  C19  N8
CONECT      N8     2 C13  C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 N3
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 N7
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C16
CONECT      H41    1 C17
END   
HET    C5N             83
HETNAM     C5N ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiper
HETNAM   2 C5N azin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,
HETNAM   3 C5N 3-h]quinazoline-3-carboxamide
FORMUL      C5N    C33 H40 N8 O2

RESIDUE   C5O     15
CONECT      CAE    4 CAB  H1   H2   H3
CONECT      CAB    3 CAE  CAC  CAD
CONECT      CAC    3 CAB  CAF  H4
CONECT      CAF    3 CAC  CAH  H5
CONECT      CAH    3 CAF  BR   CAG
CONECT      BR     1 CAH
CONECT      CAG    3 CAH  CAD  H6
CONECT      CAD    3 CAB  CAG  H7
CONECT      H1     1 CAE
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAD
END   
HET    C5O             15
HETSYN     C5O 1-bromo-4-methylbenzene
HETNAM     C5O 1-bromanyl-4-methyl-benzene
FORMUL      C5O    C7 H7 Br

RESIDUE   C5P     35
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    C5P             35
HETNAM     C5P CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C5P    C9 H14 N3 O8 P1

RESIDUE   C5Q     35
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C6   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C4   C11  H6
CONECT      C7     3 C3   C10  C14
CONECT      C8     3 C4   C9   C15
CONECT      C9     3 C8   C12  C16
CONECT      C10    3 C5   C7   N18
CONECT      C11    3 C6   C12  O21
CONECT      C12    3 C9   C11  O22
CONECT      C13    3 C14  N18  H13
CONECT      C14    3 C7   C13  C15
CONECT      C15    4 C8   C14  H15 H15A
CONECT      C16    3 C9   O19  O20
CONECT      C17    4 O21  O22  H17 H17A
CONECT      N18    3 C10  C13 HN18
CONECT      O19    2 C16 HO19
CONECT      O20    1 C16
CONECT      O21    2 C11  C17
CONECT      O22    2 C12  C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO19    1 O19
CONECT     HN18    1 N18
END   
HET    C5Q             35
HETNAM     C5Q 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic a
HETNAM   2 C5Q cid
FORMUL      C5Q    C17 H13 N1 O4

RESIDUE   C5R     74
CONECT      N1     3 C21  C1   H1
CONECT      C6     3 C7   C5   C14
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11  C12  H4
CONECT      C11    4 C10  H5   H6   H7
CONECT      C12    4 C10  H8   H9   H10
CONECT      C13    3 C9   C14  H11
CONECT      N2     3 C27  C26  H12
CONECT      O3     2 C22  H13
CONECT      C22    3 O3   O2   C21
CONECT      O2     1 C22
CONECT      C21    4 N1   C22  C23  H14
CONECT      C23    4 C21  C24  H15  H16
CONECT      C24    3 C23  C27  C25
CONECT      C27    3 N2   C24  H17
CONECT      C26    3 N2   C31  C25
CONECT      C31    3 C26  C30  H18
CONECT      C30    3 C31  C29  H19
CONECT      C29    3 C30  C28  H20
CONECT      C28    3 C29  C25  H21
CONECT      C25    3 C24  C26  C28
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C19  C4
CONECT      C3     4 C2   H22  H23  H24
CONECT      C19    4 C2   C18  H25  H26
CONECT      C18    4 C19  C17  H27  H28
CONECT      C17    4 C18  C5   H29  H30
CONECT      C5     4 C6   C17  C20  C4
CONECT      C20    4 C5   H31  H32  H33
CONECT      C4     4 C2   C5   C16  H34
CONECT      C16    4 C4   C15  H35  H36
CONECT      C15    4 C16  C14  H37  H38
CONECT      C14    3 C6   C13  C15
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 N2
CONECT      H13    1 O3
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C31
CONECT      H19    1 C30
CONECT      H20    1 C29
CONECT      H21    1 C28
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C4
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C15
CONECT      H38    1 C15
END   
HET    C5R             74
HETSYN     C5R N-Dehydroabietoyl-L-Tryptophan
HETNAM     C5R (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,
HETNAM   2 C5R 4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(
HETNAM   3 C5R 1H-indol-3-yl)propanoic acid
FORMUL      C5R    C31 H38 N2 O3

RESIDUE   C5S     18
CONECT      C01    4 C02  C09  H1   H2
CONECT      C02    4 C01  C03  N06  H3
CONECT      C03    3 C02  O04  O05
CONECT      O04    1 C03
CONECT      O05    2 C03  H4
CONECT      N06    3 C02  C07  H5
CONECT      C07    3 N06  O08  H7
CONECT      O08    1 C07
CONECT      C09    3 C01  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 O05
CONECT      H5     1 N06
CONECT      H7     1 C07
CONECT      H10    1 O11
END   
HET    C5S             18
HETNAM     C5S N-formyl-D-aspartic acid
FORMUL      C5S    C5 H7 N1 O5

RESIDUE   C5U     43
CONECT      C10    3 C09  O11  O12
CONECT      C13    4 O12  H1   H2   H3
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H4
CONECT      C20    3 C15  C19  N21
CONECT      C24    4 C08  H5   H6   H7
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C05
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  H8   H9   H10
CONECT      C05    3 C02  C06  C14
CONECT      C06    3 C05  N07  C25
CONECT      N07    3 C06  C08  H13
CONECT      C08    3 C24  N07  C09
CONECT      C09    3 C10  C08  C14
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C14    4 C15  C05  C09  H17
CONECT      C16    3 C15  C17  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      N21    3 C20  O22  O23
CONECT      O22    1 N21
CONECT      O23    1 N21
CONECT      C25    4 C06  H21  H22  H23
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H13    1 N07
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
END   
HET    C5U             43
HETNAM     C5U dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyri
HETNAM   2 C5U dine-3,5-dicarboxylate
FORMUL      C5U    C17 H18 N2 O6

RESIDUE   C5V     49
CONECT      C1     4 C2   N9   H1   H2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C12  C14  C10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  N9   O19
CONECT      C14    3 C11  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C12  C16  H7
CONECT      C20    3 C21  N8   O22
CONECT      C21    4 C20  C23  C24  H8
CONECT      C23    4 C21  C24  C25  H9
CONECT      C24    4 C21  C23  H10  H11
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  N27  H12
CONECT      C28    3 C29  N27  H13
CONECT      C29    3 C28  C30  H14
CONECT      C30    3 C25  C29  H15
CONECT      C4     3 C3   C5   H16
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H17
CONECT      C7     3 C2   C6   H18
CONECT      N8     3 C20  C5   H19
CONECT      N9     3 C1   C13  C10
CONECT      C10    3 C11  N9   O18
CONECT      O18    1 C10
CONECT      O19    1 C13
CONECT      O22    1 C20
CONECT      N27    2 C26  C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C4
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 N8
END   
HET    C5V             49
HETNAM     C5V (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)m
HETNAM   2 C5V ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamid
HETNAM   3 C5V e
FORMUL      C5V    C24 H19 N3 O3

RESIDUE   C5W     63
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  C37
CONECT      C22    3 C21  O36  N23
CONECT      C24    3 C25  N23  H2
CONECT      C26    4 C25  N27  H3   H4
CONECT      C28    4 C29  N27  H5   H6
CONECT      C29    4 C28  N30  H7   H8
CONECT      N30    3 C29  C33  C31
CONECT      O10    1 C09
CONECT      C35    4 C33  H10  H11  H12
CONECT      C25    3 C24  C26  O36
CONECT      O02    2 C01  C03
CONECT      C06    3 C19  C05  C07
CONECT      C01    4 O02  H13  H14  H15
CONECT      C19    3 C20  C06  C42
CONECT      C03    3 O02  N04  C08
CONECT      C05    3 C06  N04  H16
CONECT      C41    3 C37  C42  N40
CONECT      C07    3 C06  C08  H17
CONECT      C34    4 C33  H18  H19  H20
CONECT      C33    4 N30  C35  C34  H21
CONECT      C37    3 C21  C41  C38
CONECT      N39    3 C38  N40  H22
CONECT      C38    3 C37  N39  H23
CONECT      C31    4 N30  C32  H24  H25
CONECT      O36    2 C22  C25
CONECT      C32    4 C31  N27  H26  H27
CONECT      C09    3 O10  C08  O1
CONECT      N27    3 C26  C28  C32
CONECT      C42    3 C19  C41  H30
CONECT      N40    2 C41  N39
CONECT      N23    2 C22  C24
CONECT      N04    2 C03  C05
CONECT      C08    3 C03  C07  C09
CONECT      H1     1 C20
CONECT      H2     1 C24
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H10    1 C35
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C05
CONECT      H17    1 C07
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C33
CONECT      H22    1 N39
CONECT      H23    1 C38
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H30    1 C42
CONECT      O1     2 C09  H9
CONECT      H9     1 O1
END   
HET    C5W             63
HETNAM     C5W 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]
HETNAM   2 C5W -1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxy
HETNAM   3 C5W lic acid
FORMUL      C5W    C25 H28 N6 O4

RESIDUE   C5X     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5'  O'   H4'
CONECT      C5'    4 C4'  O'  H5'1 H5'2
CONECT      O'     2 C4'  C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
END   
HET    C5X             34
HETSYN     C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE; 3-[(2R)-oxiran-2-yl]pr
HETSYN   2 C5X opyl beta-D-xyloside; 3-[(2R)-oxiran-2-yl]propyl D-xylo
HETSYN   3 C5X side; 3-[(2R)-oxiran-2-yl]propyl xyloside
HETNAM     C5X 3-[(2R)-oxiran-2-yl]propyl beta-D-xylopyranoside
FORMUL      C5X    C10 H18 O6

RESIDUE   C5Y     60
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 C16  C18 H172 H171
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20 H212 H213 H211
CONECT      C24    4 C26  C08  O25 H241
CONECT      C26    4 C24  C06  O27 H261
CONECT      C28    3 N05  N29 H281
CONECT      C02    3 C03  N01  N32
CONECT      C03    3 C02  C04  N29
CONECT      C04    3 C03  N05  N30
CONECT      C06    4 C26  N05  O07 H061
CONECT      C08    4 C24  C09  O07 H081
CONECT      C09    4 C08  O10 H091 H092
CONECT      C14    3 C15  O13  O22
CONECT      C16    4 C15  C17 H162 H161
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C20  C18 H192 H191
CONECT      C31    3 N30  N32 H311
CONECT      N01    3 C02 H012 H011
CONECT      N05    3 C28  C04  C06
CONECT      N29    2 C28  C03
CONECT      N30    2 C04  C31
CONECT      N32    2 C02  C31
CONECT      O07    2 C06  C08
CONECT      O10    2 C09  P11
CONECT      O12    1 P11
CONECT      O13    2 C14  P11
CONECT      O22    1 C14
CONECT      O23    2 P11  H1
CONECT      O25    2 C24 H251
CONECT      O27    2 C26 H271
CONECT      P11    4 O10  O12  O13  O23
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H311    1 C31
CONECT     H012    1 N01
CONECT     H011    1 N01
xxCONECT      H1     1 O23
CONECT     H251    1 O25
CONECT     H271    1 O27
END   
HET    C5Y             60
HETNAM     C5Y 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine
FORMUL      C5Y    C18 H28 N5 O8 P1

RESIDUE   C5Z     66
CONECT      C15    3 C08  N14  O16
CONECT      C17    4 O16  H1   H2   H3
CONECT      C21    3 C22  C11  C65
CONECT      C22    3 C21  C24  H4
CONECT      C24    3 C22  C25  C58
CONECT      C01    4 O05  H5   H6   H7
CONECT      O05    2 C01  C06
CONECT      C06    3 O05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C15  C06  C09
CONECT      C09    3 C08  C11  H8
CONECT      C11    3 C21  C09  C12
CONECT      C12    3 C11  N14  H9
CONECT      N14    2 C15  C12
CONECT      O16    2 C15  C17
CONECT      C25    3 C24  N26  O57
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C29  H10
CONECT      C29    3 C27  C30  O57
CONECT      C30    4 C29  N33  H11  H12
CONECT      N33    3 C30  C34  C44
CONECT      C34    4 N33  C37  H14  H15
CONECT      C37    4 C34  N40  H16  H17
CONECT      N40    3 C37  C41  C47
CONECT      C41    4 N40  C44  H19  H20
CONECT      C44    4 N33  C41  H21  H22
CONECT      C47    4 N40  C49  C53  H23
CONECT      C49    4 C47  H24  H25  H26
CONECT      C53    4 C47  H27  H28  H29
CONECT      O57    2 C25  C29
CONECT      C58    3 C24  C59  C64
CONECT      C59    3 C58  N61  H30
CONECT      N61    3 C59  N62  H31
CONECT      N62    2 N61  C64
CONECT      C64    3 C58  N62  C65
CONECT      C65    3 C21  C64  H32
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C22
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C27
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H14    1 C34
CONECT      H15    1 C34
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H19    1 C41
CONECT      H20    1 C41
CONECT      H21    1 C44
CONECT      H22    1 C44
CONECT      H23    1 C47
CONECT      H24    1 C49
CONECT      H25    1 C49
CONECT      H26    1 C49
CONECT      H27    1 C53
CONECT      H28    1 C53
CONECT      H29    1 C53
CONECT      H30    1 C59
CONECT      H31    1 N61
CONECT      H32    1 C65
END   
HET    C5Z             66
HETNAM     C5Z methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)
HETNAM   2 C5Z methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-
HETNAM   3 C5Z carboxylate
FORMUL      C5Z    C26 H30 N6 O4

RESIDUE   C60    114
CONECT      CS1    4 CS2  CS3  CS4  SS
CONECT      CS2    4 CS1 HS21 HS22 HS23
CONECT      CS3    4 CS1 HS31 HS32 HS33
CONECT      CS4    4 CS1 HS41 HS42 HS43
CONECT      SS     4 CS1  OS1  OS2  CNF
CONECT      OS1    1 SS
CONECT      OS2    1 SS
CONECT      CNF    4 SS   CAF HNF1 HNF2
CONECT      CAF    4 CNF  CBF  CF   HAF
CONECT      CBF    4 CAF  C1F HBF1 HBF2
CONECT      C1F    3 CBF  C2F  C6F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    3 C3F  C5F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C1F  C5F  H6F
CONECT      CF     3 CAF  OF   NH
CONECT      OF     1 CF
CONECT      NH     3 CF   CAH  HNH
CONECT      CAH    4 NH   CBH  CH   HAH
CONECT      CBH    4 CAH  C1H HBH1 HBH2
CONECT      C1H    3 CBH  N1H  C2H
CONECT      N1H    3 C1H  C3H HNH1
CONECT      C2H    3 C1H  N2H  H2H
CONECT      N2H    2 C2H  C3H
CONECT      C3H    3 N1H  N2H  H3H
CONECT      CH     3 CAH  OH   NC
CONECT      OH     1 CH
CONECT      NC     3 CH   CAC  HNC
CONECT      CAC    4 NC   CBC  CC   HAC
CONECT      CBC    4 CAC  C1C HBC1 HBC2
CONECT      C1C    4 CBC  C2C  C6C  H1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C1C  C5C H6C1 H6C2
CONECT      CC     4 CAC  OC   CNV  H62
CONECT      OC     2 CC   H63
CONECT      CNV    4 CC   CAV HNV1 HNV2
CONECT      CAV    4 CNV  CBV  CV   HAV
CONECT      CBV    4 CAV  C1V  C2V  HBV
CONECT      C1V    4 CBV H1V1 H1V2 H1V3
CONECT      C2V    4 CBV H2V1 H2V2 H2V3
CONECT      CV     3 CAV  OV   NT
CONECT      OV     1 CV
CONECT      NT     3 CV   C1T  HNT
CONECT      C1T    4 NT   C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T  C4T H3T1 H3T2
CONECT      C4T    4 C3T H4T1 H4T2 H4T3
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS23    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
CONECT     HS41    1 CS4
CONECT     HS42    1 CS4
CONECT     HS43    1 CS4
CONECT     HNF1    1 CNF
CONECT     HNF2    1 CNF
CONECT      HAF    1 CAF
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT      H6F    1 C6F
CONECT      HNH    1 NH
CONECT      HAH    1 CAH
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HNH1    1 N1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      HNC    1 NC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H1C    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HNV1    1 CNV
CONECT     HNV2    1 CNV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     H1V1    1 C1V
CONECT     H1V2    1 C1V
CONECT     H1V3    1 C1V
CONECT     H2V1    1 C2V
CONECT     H2V2    1 C2V
CONECT     H2V3    1 C2V
CONECT      HNT    1 NT
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H4T3    1 C4T
CONECT      H62    1 CC
CONECT      H63    1 OC
END   
HET    C60            114
HETNAM     C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL
HETNAM   2 C60 ]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROX
HETNAM   3 C60 Y-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
FORMUL      C60    C39 H63 N5 O6 S1

RESIDUE   C61     82
CONECT      C2     4 O3  H2C1 H2C2 H2C3
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C11
CONECT      O8     2 C9   C12
CONECT      C9     4 O8  H9C1 H9C2 H9C3
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    3 O8   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C61             82
HETNAM     C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-
HETNAM   2 C61 (3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
FORMUL      C61    C27 H48 N2 O5

RESIDUE   C62     33
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7  H6C1
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N2   O5
CONECT      N2     3 C9   C8   HA
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      O5     1 C9
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H6C1    1 C6
CONECT      HA     1 N2
END   
HET    C62             33
HETNAM     C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]F
HETNAM   2 C62 URAN-2-YL}BENZENESULFONAMIDE
FORMUL      C62    C14 H10 N2 O5 S2

RESIDUE   C63     69
CONECT      P5     4 O11  C6   O4   O12
CONECT      O11    1 P5
CONECT      C6     4 P5   C7   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   H10  H11  H12
CONECT      O4     2 P5   C3
CONECT      C3     4 O4   C2   H13  H14
CONECT      C2     4 C3   O13  C1   H15
CONECT      O13    2 C2   C14
CONECT      C14    4 O13  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C17    4 C16  H22  H23  C18
CONECT      C1     4 C2   O20  H25  H26
CONECT      O20    2 C1   C21
CONECT      C21    4 O20  C22  H27  H28
CONECT      C22    4 C21  C23  H29  H30
CONECT      C23    4 C22  C24  H31  H32
CONECT      C24    4 C23  C25  H33  H34
CONECT      C25    4 C24  C26  H35  H36
CONECT      C26    4 C25  H37  H38  H39
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      O12    2 P5   H1
xxCONECT      H1     1 O12
CONECT      C18    4 C17  C19  H24  H40
CONECT      C19    4 C18  H41  H42  H43
CONECT      H24    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C19
CONECT      H42    1 C19
CONECT      H43    1 C19
END   
HET    C63             69
HETNAM     C63 (2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphospho
HETNAM   2 C63 nate
FORMUL      C63    C20 H43 O5 P1

RESIDUE   C64     38
CONECT      O      1 C13
CONECT      S      2 C7   C8
CONECT      BR     1 C18
CONECT      C1     3 C3   C10  H1
CONECT      N1     3 C6   C10  C17
CONECT      C2     3 C4   C5   H2
CONECT      N2     2 C8   C15
CONECT      C3     3 C1   C14  H3
CONECT      N3     2 C6   C11
CONECT      C4     3 C2   N4   C12
CONECT      N4     3 C4   C13  HN4
CONECT      C5     3 C2   C18  H5
CONECT      C6     3 N1   N3   C8
CONECT      C7     3 S    C15  H7
CONECT      C8     3 S    N2   C6
CONECT      C9     3 C11  C14  H9
CONECT      C10    3 C1   N1   C11
CONECT      C11    3 N3   C9   C10
CONECT      C12    3 C4   C16  H12
CONECT      C13    3 O    N4   C17
CONECT      C14    3 C3   C9   H14
CONECT      C15    3 N2   C7   H15
CONECT      C16    3 C12  C18  H16
CONECT      C17    4 N1   C13  H17 H17A
CONECT      C18    3 BR   C5   C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    C64             38
HETNAM     C64 N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidaz
HETNAM   2 C64 ol-1-yl]acetamide
FORMUL      C64    C18 H13 Br1 N4 O1 S1

RESIDUE   C65     33
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      NAG    2 CAE  NAH
CONECT      NAH    2 NAG  CAI
CONECT      CAI    3 NAH  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  CAO
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAI  CAM  HAN
CONECT      CAO    3 CAL  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  NAR  OAS
CONECT      NAR    3 CAQ  OAT HNAR
CONECT      OAS    1 CAQ
CONECT      OAT    2 NAR HOAT
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAR    1 NAR
CONECT     HOAT    1 OAT
END   
HET    C65             33
HETNAM     C65 (2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-e
HETNAM   2 C65 namide
FORMUL      C65    C15 H13 N3 O2

RESIDUE   C66     48
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    C66             48
HETNAM     C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      C66    C14 H24 N6 O4

RESIDUE   C67     35
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C02  H14
CONECT      C01    4 C02  C03  H15  H16
CONECT      C02    4 NH2  C01  H17  H18
CONECT      C03    3 C01  O02  O03
CONECT      O02    2 C03  H19
CONECT      O03    1 C03
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 NH2
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 O02
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    C67             35
HETNAM     C67 N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine
FORMUL      C67    C9 H18 N4 O4

RESIDUE   C68     40
CONECT      OE1    2 CD   H1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H7
CONECT      O      1 C
CONECT      N      3 CA   CAR  H8
CONECT      CAR    3 N    OAF  OAN
CONECT      OAF    1 CAR
CONECT      OAN    2 CAR  CAU
CONECT      CAU    4 OAN  CAQ  CAL  H9
CONECT      CAQ    3 CAU  OAI  OAE
CONECT      OAI    1 CAQ
CONECT      OAE    2 CAQ  H10
CONECT      CAL    4 CAU  CAS  H11  H12
CONECT      CAS    4 CAL  CAB  CAA  H13
CONECT      CAB    4 CAS  H14  H15  H16
CONECT      CAA    4 CAS  H17  H18  H19
CONECT      H1     1 OE1
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 OXT
CONECT      H8     1 N
CONECT      H9     1 CAU
CONECT      H10    1 OAE
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAS
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAA
END   
HET    C68             40
HETNAM     C68 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene
HETNAM   2 C68 -pentan-2-yl]oxycarbonylamino]pentanedioic acid
FORMUL      C68    C12 H19 N1 O8

RESIDUE   C69     39
CONECT      CAB    4 OAA  H1   H2   H3
CONECT      OAA    2 CAB  CAD
CONECT      CAD    3 OAA  CAC  CAE
CONECT      CAC    3 CAD  CAN  H4
CONECT      CAN    3 CAC  OAM  CAO
CONECT      OAM    2 CAN  CAL
CONECT      CAL    4 OAM  H5   H6   H7
CONECT      CAO    3 CAN  CAP  H8
CONECT      CAP    3 CAO  CAE  H9
CONECT      CAE    3 CAD  CAP  NAF
CONECT      NAF    3 CAE  CAQ  CAG
CONECT      CAQ    3 NAF  OAW  CAR
CONECT      OAW    1 CAQ
CONECT      CAR    4 CAQ  SAS  H10  H11
CONECT      SAS    2 CAR  CAG
CONECT      CAG    4 NAF  SAS  CAH  H12
CONECT      CAH    3 CAG  CAI  CAT
CONECT      CAI    3 CAH  CAJ  H13
CONECT      CAJ    3 CAI  BRA  CAV
CONECT      BRA    1 CAJ
CONECT      CAV    3 CAJ  CAU  H14
CONECT      CAU    3 CAV  CAT  H15
CONECT      CAT    3 CAH  CAU  H16
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAG
CONECT      H13    1 CAI
CONECT      H14    1 CAV
CONECT      H15    1 CAU
CONECT      H16    1 CAT
END   
HET    C69             39
HETNAM     C69 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thia
HETNAM   2 C69 zolidin-4-one
FORMUL      C69    C17 H16 Br1 N1 O3 S1

RESIDUE   C6A     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   F7
CONECT      F7     1 C6
CONECT      F8     1 C4
CONECT      C9     4 C2   C10  H9   H9A
CONECT      C10    4 C9   C11  N33  H10
CONECT      C11    4 C10  C12  O32  H11
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C15  C19  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  O17  C23
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  C29  H18
CONECT      C19    4 C14  C18  H19 H19A
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C25  H28 H28A H28B
CONECT      C29    4 C18  C30  C31  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C29  C30  H31 H31A
CONECT      O32    2 C11 HO32
CONECT      N33    3 C10  C34 HN33
CONECT      C34    3 N33  C35  O36
CONECT      C35    4 C34  H35 H35A H35B
CONECT      O36    1 C34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO32    1 O32
CONECT     HN33    1 N33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    C6A             74
HETNAM     C6A N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpro
HETNAM   2 C6A pyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluoro
HETNAM   3 C6A phenyl)-3-hydroxybutan-2-yl]acetamide
FORMUL      C6A    C29 H38 F2 N2 O3

RESIDUE   C6B     35
CONECT      O1P    2 P   HO1P
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    C6B             35
HETNAM     C6B [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydro
HETNAM   2 C6B xy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
FORMUL      C6B    C9 H14 N3 O8 P1

RESIDUE   C6C     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HXT    1 OXT
END   
HET    C6C             31
HETNAM     C6C S-CYCLOHEXYL THIOCYSTEINE
FORMUL      C6C    C9 H17 N1 O2 S2

RESIDUE   C6D     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C02  H14
CONECT      C01    4 C02  C03  H15  H16
CONECT      C02    4 NH2  C01  H17  H18
CONECT      C03    4 C01  O2   H19  H20
CONECT      O2     2 C03  H21
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H14    1 NH2
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 O2
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    C6D             36
HETNAM     C6D N~5~-[N-(3-hydroxypropyl)carbamimidoyl]-L-ornithine
FORMUL      C6D    C9 H20 N4 O3

RESIDUE   C6F     84
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C33  N4
CONECT      C5     3 C6   N4   C9
CONECT      C6     3 C5   O7   N8
CONECT      N10    3 C11  C9   H6
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H7
CONECT      C16    4 C17  N15  H8   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  C19  N21  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C23    4 C22  N24  H15  H16
CONECT      C27    4 N21  C26  H17  H18
CONECT      O29    2 C30  C28
CONECT      C30    4 O29  H19  H20  H21
CONECT      C31    3 C11  C28  H22
CONECT      C33    3 C3   N32  N34
CONECT      C35    4 C36  C40  N34  H23
CONECT      C36    4 C35  C37  H24  H25
CONECT      C37    4 C36  O38  H26  H27
CONECT      C39    4 C40  O38  H28  H29
CONECT      C40    4 C35  C39  H30  H31
CONECT      N4     2 C3   C5
CONECT      O7     1 C6
CONECT      N8     3 C6   H32  H33
CONECT      C9     3 C5   N10  N32
CONECT      C13    3 C12  C14  H34
CONECT      C14    3 C13  N15  C28
CONECT      N15    3 C16  C14  C20
CONECT      C20    4 C19  N15  H35  H36
CONECT      N21    3 C18  C27  C22
CONECT      C22    4 C23  N21  H38  H39
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 N24  H41  H42  H43
CONECT      C26    4 C27  N24  H44  H45
CONECT      C28    3 O29  C31  C14
CONECT      N32    2 C33  C9
CONECT      N34    3 C33  C35  H46
CONECT      O38    2 C37  C39
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N10
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C40
CONECT      H31    1 C40
CONECT      H32    1 N8
CONECT      H33    1 N8
CONECT      H34    1 C13
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C25
CONECT      H44    1 C26
CONECT      H45    1 C26
CONECT      H46    1 N34
END   
HET    C6F             84
HETSYN     C6F gilteritinib
HETNAM     C6F 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)pipe
HETNAM   2 C6F ridin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-c
HETNAM   3 C6F arboxamide
FORMUL      C6F    C29 H44 N8 O3

RESIDUE   C6G     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   CH3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      3 O    O7   CH3
CONECT      O      1 C
CONECT      O7     2 C    HO7
CONECT      CH3    4 O6   C    H31  H32
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HO7    1 O7
CONECT      H31    1 CH3
CONECT      H32    1 CH3
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    C6G             43
HETNAM     C6G 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-eryt
HETNAM   2 C6G hro-pentofuranosyl)-9H-purin-2-amine
FORMUL      C6G    C12 H16 N5 O9 P1

RESIDUE   C6H     62
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C29
CONECT      C04    3 C03  C05  C22
CONECT      C05    3 C04  O06  C07
CONECT      O06    1 C05
CONECT      C07    4 C05  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C21  H8
CONECT      C10    4 C09  C11  H9   H10
CONECT      C11    4 C10  N12  H11  H12
CONECT      N12    3 C11  C13  C20
CONECT      C13    4 N12  C14  H14  H15
CONECT      C14    4 C13  C15  C19  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C14  C18  H25  H26
CONECT      C20    4 N12  C21  H27  H28
CONECT      C21    4 C09  C20  H29  H30
CONECT      C22    3 C04  C23  H31
CONECT      C23    3 C22  CL   C25
CONECT      CL     1 C23
CONECT      C25    3 C23  N26  C29
CONECT      N26    3 C25  C27  H32
CONECT      C27    3 N26  C28  H33
CONECT      C28    3 C27  C29  H34
CONECT      C29    3 C03  C25  C28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 N26
CONECT      H33    1 C27
CONECT      H34    1 C28
END   
HET    C6H             62
HETSYN     C6H MR28926
HETNAM     C6H 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cycloh
HETNAM   2 C6H exylmethyl)piperidin-4-yl]propan-1-one
FORMUL      C6H    C24 H33 Cl1 N2 O2

RESIDUE   C6I     34
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   N    H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C    H8   H9
CONECT      C6     4 C7   N    H10  H11
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   N2   N1
CONECT      C10    3 C11  F    N2
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  O    N
CONECT      F      1 C10
CONECT      N2     2 C9   C10
CONECT      N1     3 C9   H13  H14
CONECT      O      1 C12
CONECT      N      3 C3   C6   C12
CONECT      C      4 C1   C5   H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    C6I             34
HETNAM     C6I 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]p
HETNAM   2 C6I yridin-3-one
FORMUL      C6I    C13 H16 F N3 O

RESIDUE   C6J     31
CONECT      OAL    2 PAK  H1
CONECT      PAK    4 OAL  OAN  OAM  CAH
CONECT      OAN    1 PAK
CONECT      OAM    2 PAK  H2
CONECT      CAH    4 PAK  PAI  CAG  H3
CONECT      PAI    4 CAH  OAO  OAQ  OAP
CONECT      OAO    2 PAI  H4
CONECT      OAQ    1 PAI
CONECT      OAP    2 PAI  H5
CONECT      CAG    4 CAH  CAE  H6   H7
CONECT      CAE    3 CAG  CAD  NAF
CONECT      CAD    3 CAE  CAC  H8
CONECT      CAC    3 CAD  CAB  H9
CONECT      CAB    3 CAC  CAA  H10
CONECT      CAA    3 CAB  NAF  H11
CONECT      NAF    3 CAE  CAA  CAJ
CONECT      CAJ    4 NAF  H12  H13  H14
xxCONECT      H1     1 OAL
xxCONECT      H2     1 OAM
CONECT      H3     1 CAH
xxCONECT      H4     1 OAO
xxCONECT      H5     1 OAP
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAD
CONECT      H9     1 CAC
CONECT      H10    1 CAB
CONECT      H11    1 CAA
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
END   
HET    C6J             31
HETNAM     C6J [2-(1-methylpyridin-2-yl)-1-phosphono-ethyl]phosphonic 
HETNAM   2 C6J acid
FORMUL      C6J    C8 H14 N1 O6 P2

RESIDUE   C6K     56
CONECT      C10    4 C09  C11  H1   H2
CONECT      N12    3 C13  C20  C11
CONECT      C13    4 N12  C14  H4   H5
CONECT      C15    3 C14  C16  H6
CONECT      C17    3 C16  C18  H7
CONECT      C20    4 N12  C21  H8   H9
CONECT      C21    4 C20  C09  H10  H11
CONECT      C22    3 C04  C23  H12
CONECT      C28    3 C27  C29  H13
CONECT      C01    4 O02  H14  H15  H16
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C29
CONECT      C04    3 C22  C03  C05
CONECT      C05    3 C04  O06  C07
CONECT      O06    1 C05
CONECT      C07    4 C05  C08  H17  H18
CONECT      C08    4 C07  C09  H19  H20
CONECT      C09    4 C10  C21  C08  H21
CONECT      C11    4 C10  N12  H22  H23
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C14  C18  H26
CONECT      C23    3 C22  CL   C25
CONECT      CL     1 C23
CONECT      C25    3 C23  N26  C29
CONECT      N26    3 C25  C27  H27
CONECT      C27    3 C28  N26  H28
CONECT      C29    3 C28  C03  C25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C09
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 N26
CONECT      H28    1 C27
END   
HET    C6K             56
HETNAM     C6K 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenyl
HETNAM   2 C6K methyl)piperidin-4-yl]propan-1-one
FORMUL      C6K    C24 H27 Cl1 N2 O2

RESIDUE   C6L     34
CONECT      O4     1 C5
CONECT      C5     3 O4   C6   N1
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 N1   C4   C2   H3
CONECT      C4     3 C3   O2   O1
CONECT      O2     1 C4
CONECT      O1     2 C4   HO1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   O3   H1   H1A
CONECT      O3     2 C1   HO3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO3    1 O3
END   
HET    C6L             34
HETNAM     C6L N-hexanoyl-L-homoserine
FORMUL      C6L    C10 H19 N1 O4

RESIDUE   C6M     37
CONECT      OAN    1 PAL
CONECT      PAL    4 OAN  OAO  OAM  CAK
CONECT      OAO    2 PAL  H1
CONECT      OAM    2 PAL  H2
CONECT      CAK    4 PAL  PAP  CAJ  H3
CONECT      PAP    4 CAK  OAR  OAS  OAQ
CONECT      OAR    2 PAP  H4
CONECT      OAS    1 PAP
CONECT      OAQ    2 PAP  H5
CONECT      CAJ    4 CAK  CAF  H6   H7
CONECT      CAF    3 CAJ  CAE  NAA
CONECT      CAE    3 CAF  CAD  H8
CONECT      CAD    3 CAE  CAC  H9
CONECT      CAC    3 CAD  CAB  H10
CONECT      CAB    3 CAC  NAA  H11
CONECT      NAA    3 CAF  CAB  CAG
CONECT      CAG    4 NAA  CAH  H12  H13
CONECT      CAH    4 CAG  CAI  H14  H15
CONECT      CAI    4 CAH  H16  H17  H18
xxCONECT      H1     1 OAO
xxCONECT      H2     1 OAM
CONECT      H3     1 CAK
xxCONECT      H4     1 OAR
xxCONECT      H5     1 OAQ
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAE
CONECT      H9     1 CAD
CONECT      H10    1 CAC
CONECT      H11    1 CAB
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAI
END   
HET    C6M             37
HETNAM     C6M [1-phosphono-2-(1-propylpyridin-2-yl)ethyl]phosphonic a
HETNAM   2 C6M cid
FORMUL      C6M    C10 H18 N1 O6 P2

RESIDUE   C6N    153
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  H2   H3
CONECT      C03    4 C02  O04  C05  H4
CONECT      O04    2 C03  C22
CONECT      C05    4 C03  O06  C18  H5
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08  O17  H6
CONECT      C08    4 C07  O09  C10  H7
CONECT      O09    2 C08  H8
CONECT      C10    4 C08  O11  C12  H9
CONECT      O11    2 C10  H10
CONECT      C12    4 C10  O13  C14  H11
CONECT      O13    2 C12  H12
CONECT      C14    4 C12  C15  O17  H13
CONECT      C15    4 C14  O16  H14  H15
CONECT      O16    2 C15  H16
CONECT      O17    2 C07  C14
CONECT      C18    4 C05  O19  C20  H17
CONECT      O19    2 C18  H18
CONECT      C20    4 C18  O21  C22  H19
CONECT      O21    2 C20  H20
CONECT      C22    4 O04  C20  O23  H21
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H22  H23
CONECT      C25    4 C24  C26  C36  C60
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C26  C28  H26  H27
CONECT      C28    4 C27  C29  H28  H29
CONECT      C29    4 C28  C30  H30  H31
CONECT      C30    4 C29  C31  C35  H32
CONECT      C31    4 C30  C32  H33  H34
CONECT      C32    4 C31  C33  H35  H36
CONECT      C33    4 C32  C34  H37  H38
CONECT      C34    4 C33  C35  H39  H40
CONECT      C35    4 C30  C34  H41  H42
CONECT      C36    4 C25  O37  H43  H44
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  O59  H45
CONECT      C39    4 C38  O40  C41  H46
CONECT      O40    2 C39  H47
CONECT      C41    4 C39  O42  C43  H48
CONECT      O42    2 C41  H49
CONECT      C43    4 C41  O44  C56  H50
CONECT      O44    2 C43  C45
CONECT      C45    4 O44  C46  O55  H51
CONECT      C46    4 C45  O47  C48  H52
CONECT      O47    2 C46  H53
CONECT      C48    4 C46  O49  C50  H54
CONECT      O49    2 C48  H55
CONECT      C50    4 C48  O51  C52  H56
CONECT      O51    2 C50  H57
CONECT      C52    4 C50  C53  O55  H58
CONECT      C53    4 C52  O54  H59  H60
CONECT      O54    2 C53  H61
CONECT      O55    2 C45  C52
CONECT      C56    4 C43  C57  O59  H62
CONECT      C57    4 C56  O58  H63  H64
CONECT      O58    2 C57  H65
CONECT      O59    2 C38  C56
CONECT      C60    4 C25  C61  H66  H67
CONECT      C61    4 C60  C62  H68  H69
CONECT      C62    4 C61  C63  H70  H71
CONECT      C63    4 C62  C64  H72  H73
CONECT      C64    4 C63  C65  C69  H74
CONECT      C65    4 C64  C66  H75  H76
CONECT      C66    4 C65  C67  H77  H78
CONECT      C67    4 C66  C68  H79  H80
CONECT      C68    4 C67  C69  H81  H82
CONECT      C69    4 C64  C68  H83  H84
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 O09
CONECT      H9     1 C10
CONECT      H10    1 O11
CONECT      H11    1 C12
CONECT      H12    1 O13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT      H17    1 C18
CONECT      H18    1 O19
CONECT      H19    1 C20
CONECT      H20    1 O21
CONECT      H21    1 C22
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C36
CONECT      H44    1 C36
CONECT      H45    1 C38
CONECT      H46    1 C39
CONECT      H47    1 O40
CONECT      H48    1 C41
CONECT      H49    1 O42
CONECT      H50    1 C43
CONECT      H51    1 C45
CONECT      H52    1 C46
CONECT      H53    1 O47
CONECT      H54    1 C48
CONECT      H55    1 O49
CONECT      H56    1 C50
CONECT      H57    1 O51
CONECT      H58    1 C52
CONECT      H59    1 C53
CONECT      H60    1 C53
CONECT      H61    1 O54
CONECT      H62    1 C56
CONECT      H63    1 C57
CONECT      H64    1 C57
CONECT      H65    1 O58
CONECT      H66    1 C60
CONECT      H67    1 C60
CONECT      H68    1 C61
CONECT      H69    1 C61
CONECT      H70    1 C62
CONECT      H71    1 C62
CONECT      H72    1 C63
CONECT      H73    1 C63
CONECT      H74    1 C64
CONECT      H75    1 C65
CONECT      H76    1 C65
CONECT      H77    1 C66
CONECT      H78    1 C66
CONECT      H79    1 C67
CONECT      H80    1 C67
CONECT      H81    1 C68
CONECT      H82    1 C68
CONECT      H83    1 C69
CONECT      H84    1 C69
END   
HET    C6N            153
HETNAM     C6N 6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-gl
HETNAM   2 C6N ucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-
HETNAM   3 C6N O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
FORMUL      C6N    C47 H84 O22

RESIDUE   C6O     84
CONECT      C14    3 C34  N03  N15
CONECT      C11    4 C10  H1   H2   H3
CONECT      C10    4 C11  C09  H4   H5
CONECT      C13    4 C04  N08  H6   H7
CONECT      C02    3 C37  N03  O01
CONECT      C04    4 C13  C05  N03  H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  C07  H11  H12
CONECT      C07    4 C06  N08  H13  H14
CONECT      C09    3 C10  N08  O12
CONECT      C16    3 N15  N17  N32
CONECT      C18    3 C19  C31  N17
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    3 C20  C30  N23
CONECT      C24    4 C25  N23  H19  H20
CONECT      C25    4 C24  N26  H21  H22
CONECT      C27    4 N26  H23  H24  H25
CONECT      C28    4 C29  N26  H26  H27
CONECT      C29    4 C28  N23  H28  H29
CONECT      C30    3 C22  C31  H30
CONECT      C31    3 C18  C30  H31
CONECT      C33    3 C34  N32  H32
CONECT      C34    3 C14  C33  C35
CONECT      C35    3 C34  C36  C37
CONECT      C36    4 C35  H33  H34  H35
CONECT      C37    3 C02  C35  C38
CONECT      C38    3 C37  C39  C45
CONECT      C39    3 C38  C41  CL1
CONECT      C41    3 C39  C43  F1
CONECT      C43    3 C41  C44  H36
CONECT      C44    3 C43  C45  H37
CONECT      C45    3 C38  C44  H38
CONECT      F1     1 C41
CONECT      N03    3 C14  C02  C04
CONECT      N08    3 C13  C07  C09
CONECT      N15    2 C14  C16
CONECT      N17    3 C16  C18  H39
CONECT      N23    3 C22  C24  C29
CONECT      N26    3 C25  C27  C28
CONECT      N32    2 C16  C33
CONECT      O01    1 C02
CONECT      O12    1 C09
CONECT      CL1    1 C39
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C33
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C45
CONECT      H39    1 N17
END   
HET    C6O             84
HETNAM     C6O 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methy
HETNAM   2 C6O l-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-pro
HETNAM   3 C6O panoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
FORMUL      C6O    C34 H39 Cl1 F1 N7 O2

RESIDUE   C6P     39
CONECT      N      3 C4A  CA   HN
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      P      4 OP3  OP1  OP2  OP4
CONECT      OP3    2 P   HOP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP4    2 P    C5M
CONECT      C5M    4 OP4  C5  H5M1 H5M2
CONECT      C5     3 C5M  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      CA     4 N    C    CB   HA
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      HN     1 N
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
END   
HET    C6P             39
HETSYN     C6P 4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-M
HETSYN   2 C6P ETHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
HETNAM     C6P N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 C6P 4-YL}METHYL)-L-CYSTEINE
FORMUL      C6P    C11 H17 N2 O7 P1 S1

RESIDUE   C6Q    109
CONECT      N      3 C25  C17  HN
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      O25    1 C25
CONECT      C25    3 N    O25  C26
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  CI   H30 H30A
CONECT      CI     3 C30  CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C6Q            109
HETSYN     C6Q (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSY
HETSYN   2 C6Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C6Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 C6Q ,3-dihydroxyheptadecyl}-6-phenylhexanamide
FORMUL      C6Q    C36 H63 N1 O9

RESIDUE   C6R     54
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H3
CONECT      C6     4 C4   C7   C15  N
CONECT      C7     4 C6   C8   C16  H4
CONECT      N1     3 C9   H5   H6
CONECT      N2     3 C10  C    H7
CONECT      O1     2 C13  C17
CONECT      C8     4 C7   S    H8   H9
CONECT      N3     2 C11  C12
CONECT      C9     3 N1   N    S
CONECT      C10    3 N2   C11  O
CONECT      C11    3 N3   C10  C14
CONECT      C12    3 N3   C13  H10
CONECT      C13    3 O1   C12  N4
CONECT      C14    3 C11  N4   H11
CONECT      C15    4 C6   H12  H13  H14
CONECT      F1     1 C17
CONECT      C17    4 O1   F1   H15  H16
CONECT      N4     2 C13  C14
CONECT      O      1 C10
CONECT      C      3 C1   C5   N2
CONECT      F      1 C3
CONECT      N      2 C6   C9
CONECT      S      2 C8   C9
CONECT      C16    3 C7   C22  C18
CONECT      C22    3 C16  C21  H17
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      C18    3 C16  C19  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C18
END   
HET    C6R             54
HETNAM     C6R N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,
HETNAM   2 C6R 3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy
HETNAM   3 C6R )pyrazine-2-carboxamide
FORMUL      C6R    C23 H21 F2 N5 O2 S1

RESIDUE   C6S     43
CONECT      O01    2 B02  H01
CONECT      B02    3 O01  O03  C07
CONECT      O03    2 B02  C04
CONECT      C04    3 O03  C05  C20
CONECT      C05    3 C04  C06  C17
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 B02  C06  N08  H07
CONECT      N08    3 C07  C09  H08
CONECT      C09    3 N08  O10  C11
CONECT      O10    1 C09
CONECT      C11    4 C09  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    3 C05  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C04  C19  C21
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H23
CONECT      H01    1 O01
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H17    1 C17
CONECT      H08    1 N08
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 O23
END   
HET    C6S             43
HETNAM     C6S (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro
HETNAM   2 C6S -1,2-benzoxaborinine-8-carboxylic acid
FORMUL      C6S    C16 H20 B1 N1 O5

RESIDUE   C6T     49
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H1   H2   H3
CONECT      C6     3 C5   N1   H4
CONECT      N3     3 C4   C2   H5
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      C2'    4 C1'  C3'  H7   H8
CONECT      C3'    4 C2'  O3'  C4'  H9
CONECT      O3'    2 C3'  H10
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H11
CONECT      C5'    4 C4'  O5'  H12  H13
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    2 PA   H14
CONECT      O2A    1 PA
CONECT      N3A    3 PA   PB   H15
CONECT      PB     4 N3A  O1B  O2B  C3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H16
CONECT      C3B    4 PB   PG   H17  H18
CONECT      PG     4 C3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H19
CONECT      O3G    2 PG   H20
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
xxCONECT      H14    1 O1A
CONECT      H15    1 N3A
xxCONECT      H16    1 O2B
CONECT      H17    1 C3B
CONECT      H18    1 C3B
xxCONECT      H19    1 O1G
xxCONECT      H20    1 O3G
END   
HET    C6T             49
HETNAM     C6T 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl
HETNAM   2 C6T )phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine
FORMUL      C6T    C11 H20 N3 O12 P3

RESIDUE   C6U     41
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H3
CONECT      C6     4 C4   C7   C10  N
CONECT      C7     4 C6   H4   H5   H6
CONECT      N1     3 C8   H7   H8
CONECT      N2     3 C11  C    H9
CONECT      C8     3 N1   S    N
CONECT      N3     2 C12  C13
CONECT      C9     4 C10  S    H10  H11
CONECT      C10    4 C6   C9   H12  H13
CONECT      C11    3 N2   C12  O
CONECT      C12    3 N3   C11  C16
CONECT      C13    3 N3   C14  H14
CONECT      C14    3 C13  C15  CL
CONECT      C15    3 C14  C16  H15
CONECT      F      1 C3
CONECT      S      2 C8   C9
CONECT      N      2 C6   C8
CONECT      C      3 C1   C5   N2
CONECT      O      1 C11
CONECT      C16    3 C12  C15  H16
CONECT      CL     1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H9     1 N2
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    C6U             41
HETNAM     C6U N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-
HETNAM   2 C6U yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxam
HETNAM   3 C6U ide
FORMUL      C6U    C17 H16 Cl1 F1 N4 O1 S1

RESIDUE   C6V     50
CONECT      C1     3 C17  C20  H1
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   O11
CONECT      C13    3 C24  C28  C9
CONECT      C14    3 C15  C19  O12
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C1   C16  C18
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C14  C18  H6
CONECT      C20    3 C1   C21  H7
CONECT      C21    3 C20  O22  O23
CONECT      C24    3 C13  C25  C30
CONECT      C25    3 C24  C26  H8
CONECT      C26    3 C25  C27  F29
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C13  C27  H10
CONECT      C30    4 C24  F31  C32  F33
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C2   C6   H12
CONECT      S8     2 C5   C9
CONECT      C9     3 C13  S8   C10
CONECT      C10    3 C6   C9   O12
CONECT      O11    2 C3   H13
CONECT      O12    2 C14  C10
CONECT      O22    1 C21
CONECT      O23    2 C21  H14
CONECT      F29    1 C26
CONECT      F31    1 C30
CONECT      C32    4 C30  H15  H16  H17
CONECT      F33    1 C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C25
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C4
CONECT      H12    1 C7
CONECT      H13    1 O11
CONECT      H14    1 O23
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
END   
HET    C6V             50
HETSYN     C6V (2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-
HETSYN   2 C6V hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic ac
HETSYN   3 C6V id
HETNAM     C6V LSZ102
FORMUL      C6V    C25 H17 F3 O4 S1

RESIDUE   C6W     44
CONECT      C2     4 N   H21C H22C H23C
CONECT      C3     4 N   H31C H32C H33C
CONECT      C1     4 N   H11C H12C H13C
CONECT      C4     4 C5   N   H41C H42C
CONECT      C5     4 C4   O1  H51C H52C
CONECT      C10    3 C9   C11  H10
CONECT      CAI    3 C13  C9   HAI
CONECT      C13    3 CAI  C12  H13
CONECT      C6     4 C7   O2  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C9     3 C10  CAI  C8
CONECT      O3     1 P
CONECT      P      4 O3   O4   O1   O2
CONECT      O4     1 P
CONECT      O1     2 C5   P
CONECT      N      4 C2   C3   C1   C4
CONECT      O2     2 C6   P
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HAI    1 CAI
CONECT      H13    1 C13
END   
HET    C6W             44
HETNAM     C6W 3-Cyclohexyl-1-Propylphosphocholine
FORMUL      C6W    C14 H24 N1 O4 P1

RESIDUE   C6X     47
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C2   N11  H2   H3
CONECT      C12    3 C13  C17  N11
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C13  C15  C26
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  H6
CONECT      C18    3 C23  N11  N19
CONECT      C2     3 C1   C10  C3
CONECT      C20    3 C21  N19  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C18  C22  C29
CONECT      C24    3 C13  C29  N25
CONECT      C26    3 C14  N25  O27
CONECT      C28    4 N25  H10  H11  H12
CONECT      C29    3 C23  C24  H13
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      C7     3 C4   N9   O8
CONECT      N11    3 C10  C12  C18
CONECT      N19    2 C18  C20
CONECT      N25    3 C24  C26  C28
CONECT      N9     3 C7   H17  H18
CONECT      O27    1 C26
CONECT      O8     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 N9
CONECT      H18    1 N9
END   
HET    C6X             47
HETNAM     C6X 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2
HETNAM   2 C6X ':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
FORMUL      C6X    C23 H18 N4 O2

RESIDUE   C6Z     24
CONECT      C2     3 C3   C8   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C8   CL7
CONECT      C8     3 C2   C6   H3
CONECT      C15    3 C16  C13  H4
CONECT      C16    3 C15  C10  H5
CONECT      CL1    1 C2
CONECT      CL7    1 C6
CONECT      C9     4 C5   C10  H6   H7
CONECT      C10    3 C16  C9   N11
CONECT      N11    2 C10  N12
CONECT      N12    2 N11  C13
CONECT      C13    3 C15  N12  S14
CONECT      S14    2 C13  H8
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 S14
END   
HET    C6Z             24
HETNAM     C6Z 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
FORMUL      C6Z    C11 H8 Cl2 N2 S1

RESIDUE    C7     40
CONECT      OAK    1 CAI
CONECT      CAI    3 OAK  NAJ  CAH
CONECT      NAJ    3 CAI  OAL  H1
CONECT      OAL    2 NAJ  H2
CONECT      CAH    4 CAI  CAG  H3   H4
CONECT      CAG    4 CAH  CAE  H5   H6
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  H7
CONECT      CAC    3 CAD  CAB  H8
CONECT      CAB    3 CAC  CAA  H9
CONECT      CAA    3 CAB  CAF  H10
CONECT      CAF    3 CAE  CAA  NAM
CONECT      NAM    3 CAF  CAN  H11
CONECT      CAN    3 NAM  OAP  CAO
CONECT      OAP    1 CAN
CONECT      CAO    3 CAN  CAQ  CAU
CONECT      CAQ    3 CAO  CAR  H12
CONECT      CAU    3 CAO  CAT  H13
CONECT      CAT    3 CAU  CAS  H14
CONECT      CAS    3 CAT  CAR  H15
CONECT      CAR    3 CAQ  CAS  CAV
CONECT      CAV    4 CAR  FAW  FAX  FAY
CONECT      FAW    1 CAV
CONECT      FAX    1 CAV
CONECT      FAY    1 CAV
CONECT      H1     1 NAJ
CONECT      H2     1 OAL
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAD
CONECT      H8     1 CAC
CONECT      H9     1 CAB
CONECT      H10    1 CAA
CONECT      H11    1 NAM
CONECT      H12    1 CAQ
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAS
END   
HET    C7              40
HETNAM     C7  N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoro
HETNAM   2 C7  methyl)benzamide
FORMUL      C7     C17 H15 F3 N2 O3

RESIDUE   C70     44
CONECT      C01    3 C02  C05  H01
CONECT      C02    3 C01  S03  C11
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  C06
CONECT      C05    3 C01  C04  C09
CONECT      C06    3 C04  N07  C12
CONECT      N07    2 C06  N08
CONECT      N08    2 N07  C09
CONECT      C09    3 C05  N08  N10
CONECT      N10    3 C09  C13 HN10
CONECT      C11    3 C02  C19  C23
CONECT      C12    3 C06  N25  O26
CONECT      C13    4 N10  C14  C18  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     CL24    1 C21
CONECT      N25    3 C12 HN25 HN2A
CONECT      O26    1 C12
CONECT      H01    1 C01
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    C70             44
HETNAM     C70 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2
HETNAM   2 C70 ,3-d]pyridazine-7-carboxamide
FORMUL      C70    C18 H18 Cl1 N5 O1 S1

RESIDUE   C71     70
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C5     3 C6   N4   N7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1     4 C2   C27  C30  C31
CONECT      C3     4 C2   N4   C12  H3
CONECT      C9     3 S8   C22  C26
CONECT      N4     3 C5   C3   HN4
CONECT      N7     2 C5   S8
CONECT      S8     4 C9   N7   O10  O11
CONECT      O10    1 S8
CONECT      O11    1 S8
CONECT      C12    3 C3   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      C15    4 N13  C17  C21  C16
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  S19 H181 H182
CONECT      S19    4 C18  C20  O32  O33
CONECT      C20    4 S19  C21 H201 H202
CONECT      C21    4 C15  C20 H211 H212
CONECT      C22    3 C9   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C9   C25  H26
CONECT      C27    4 C1   C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C1   C29 H301 H302
CONECT      C31    4 C1  H311 H312 H313
CONECT      O32    1 S19
CONECT      O33    1 S19
CONECT      N34    3 C16 H341 H342
CONECT      C16    4 C15  N34 H161 H162
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN13    1 N13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    C71             70
HETNAM     C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4
HETNAM   2 C71 -YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFON
HETNAM   3 C71 YL)ETHANIMIDOYL]-L-ALANINAMIDE
FORMUL      C71    C23 H36 N4 O5 S2

RESIDUE   C72     45
CONECT      C01    3 C02  C05  H01
CONECT      C02    3 C01  S03  C11
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  C06
CONECT      C05    3 C01  C04  C09
CONECT      C06    3 C04  C07  C12
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 C05  N08  N10
CONECT      N10    3 C09  C13 HN10
CONECT      C11    3 C02  C19  C23
CONECT      C12    3 C06  N25  O26
CONECT      C13    4 N10  C14  C18  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     CL24    1 C21
CONECT      N25    3 C12 HN25 HN2A
CONECT      O26    1 C12
CONECT      H01    1 C01
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    C72             45
HETNAM     C72 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3
HETNAM   2 C72 ,2-c]pyridine-7-carboxamide
FORMUL      C72    C19 H19 Cl1 N4 O1 S1

RESIDUE   C73     44
CONECT      S01    2 C02  C05
CONECT      C02    3 S01  C03  N06
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 S01  C04  C19
CONECT      N06    3 C02  C07 HN06
CONECT      C07    3 N06  N08  O09
CONECT      N08    3 C07 HN08 HN0A
CONECT      O09    1 C07
CONECT      C10    3 C03  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  C18  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C05  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     CL25    1 C22
CONECT      H04    1 C04
CONECT     HN06    1 N06
CONECT     HN08    1 N08
CONECT     HN0A    1 N08
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    C73             44
HETNAM     C73 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin
HETNAM   2 C73 -3-yl]thiophene-3-carboxamide
FORMUL      C73    C17 H19 Cl1 N4 O2 S1

RESIDUE   C75     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2   C61  H6
CONECT      C61    4 N6  H611 H612 H613
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   HA
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9   H3N
CONECT      N2     3 C9   C8   H2N
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      H6     1 N6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HA     1 C6
CONECT      H3N    1 N3
CONECT      H2N    1 N2
END   
HET    C75             37
HETNAM     C75 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C75 YL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
FORMUL      C75    C15 H13 N3 O4 S2

RESIDUE   C76     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   F    F01  F02
CONECT      N2     3 C2   C7   H8
CONECT      O1     2 C1   H9
CONECT      O3     2 C3   H10
CONECT      O4     2 C4   H11
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H12
CONECT      O7     1 C7
CONECT      F      1 C8
CONECT      F01    1 C8
CONECT      F02    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N2
CONECT      H9     1 O1
CONECT      H10    1 O3
CONECT      H11    1 O4
CONECT      H12    1 O6
END   
HET    C76             30
HETSYN     C76 N-trifluoroacetyl-D-glucosamine
HETNAM     C76 2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymet
HETNAM   2 C76 hyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide
FORMUL      C76    C8 H12 F3 N1 O6

RESIDUE   C77     74
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBI
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      OAD    1 CAZ
CONECT      CAG    3 CBA  NBJ  HAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAK  HAI HAIA
CONECT      CAJ    4 CAH  CAL  HAJ HAJA
CONECT      CAK    4 CAI  CBA  HAK HAKA
CONECT      CAL    4 CAJ  CBF  HAL HALA
CONECT      CAM    4 SAY  CBM  HAM HAMA
CONECT      CAN    4 CBE  NBJ  HAN HANA
CONECT      NAR    2 NAS  CBA
CONECT      NAS    2 NAR  NBJ
CONECT      NAT    3 CAZ  CBM HNAT
CONECT      NAU    3 CAZ  CBN HNAU
CONECT      OAV    2 CBE  CBI
CONECT      OAW    2 CBG  CBL
CONECT      OAX    2 CBH  CBL
CONECT      SAY    2 CAM  CBF
CONECT      CAZ    3 OAD  NAT  NAU
CONECT      CBA    3 CAG  CAK  NAR
CONECT      CBE    4 CAN  OAV  CBG  HBE
CONECT      CBF    4 CAL  SAY  CBN  HBF
CONECT      CBG    4 OAW  CBE  CBH  HBG
CONECT      CBH    4 OAX  CBG  CBI  HBH
CONECT      CBI    4 N9   OAV  CBH  HBI
CONECT      NBJ    3 CAG  CAN  NAS
CONECT      CBL    4 CAA  CAB  OAW  OAX
CONECT      CBM    4 CAM  NAT  CBN  HBM
CONECT      CBN    4 NAU  CBF  CBM  HBN
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAT    1 NAT
CONECT     HNAU    1 NAU
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
END   
HET    C77             74
HETNAM     C77 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S
HETNAM   2 C77 ,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pent
HETNAM   3 C77 yl}-1H-1,2,3-triazol-1-yl)adenosine
FORMUL      C77    C25 H34 N10 O4 S1

RESIDUE   C78     88
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C7  HC51
CONECT      C7     3 C5   C6   C8
CONECT      C6     3 C2   C7  HC61
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14  C21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C20 H171
CONECT      C18    3 C15  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C17  C19  O23
CONECT      C21    3 C13  O22  N28
CONECT      O22    1 C21
CONECT      O23    2 C20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 H251
CONECT      O26    1 P24
CONECT      O27    2 P24 H271
CONECT      N28    3 C21  C29 H281
CONECT      C29    4 N28  C30  C34  C35
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 C29  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38 H371
CONECT      C38    4 N37  C39  C43 H381
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C38  C42  C44 H431
CONECT      C44    3 C43  N45  O46
CONECT      N45    3 C44 H451 H452
CONECT      O46    1 C44
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
xxCONECT     H251    1 O25
xxCONECT     H271    1 O27
CONECT     H281    1 N28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 N37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    C78             88
HETNAM     C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYL
HETNAM   2 C78 CARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC A
HETNAM   3 C78 CID 3-AMINOBENZYLESTER
FORMUL      C78    C31 H42 N5 O9 P1

RESIDUE   C79     57
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C32
CONECT      C04    3 C03  C05  C07
CONECT      C05    2 C04  N06
CONECT      C07    3 C04  N08  N15
CONECT      C09    4 C10  N08  H6   H7
CONECT      C10    4 C09  C11  H8   H9
CONECT      C11    4 C10  C12  N14  H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  N08  H13  H14
CONECT      C16    3 C32  N15  S17
CONECT      C18    4 C19  C29  S17  H15
CONECT      C19    3 C18  C20  C28
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  C27
CONECT      C23    4 C22  F24  F25  F26
CONECT      C27    3 C22  C28  H18
CONECT      C28    3 C19  C27  H19
CONECT      C29    3 C18  N30  O31
CONECT      C32    3 C03  C16  C33
CONECT      C33    2 C32  N34
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      N06    1 C05
CONECT      N08    3 C07  C09  C13
CONECT      N14    3 C11  H20  H21
CONECT      N15    2 C07  C16
CONECT      N30    3 C29  H23  H24
CONECT      N34    1 C33
CONECT      O31    1 C29
CONECT      S17    2 C16  C18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 N14
CONECT      H21    1 N14
CONECT      H23    1 N30
CONECT      H24    1 N30
END   
HET    C79             57
HETNAM     C79 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylp
HETNAM   2 C79 yridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acet
HETNAM   3 C79 amide
FORMUL      C79    C23 H23 F3 N6 O1 S1

RESIDUE   C7A     63
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     3 C2   C6   C25
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   N1   C24
CONECT      N1     3 C8   C9   C11
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   H12  H13  CL1
CONECT      C11    4 N1   C12  C19  H15
CONECT      C12    3 C11  O2   N2
CONECT      O2     1 C12
CONECT      N2     3 C12  C13  H16
CONECT      C13    4 N2   C14  C18  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 C16  C18  H24  H25
CONECT      C18    4 C13  C17  H26  H27
CONECT      C19    3 C11  C20  C23
CONECT      C20    3 C19  C21  H28
CONECT      C21    3 C20  C22  H29
CONECT      C22    3 C21  N3   H30
CONECT      N3     2 C22  C23
CONECT      C23    3 C19  N3   H31
CONECT      C24    3 C8   C25  H32
CONECT      C25    3 C5   C24  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H15    1 C11
CONECT      H16    1 N2
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      CL1    1 C10
END   
HET    C7A             63
HETNAM     C7A N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylam
HETNAM   2 C7A ino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
FORMUL      C7A    C25 H32 Cl1 N3 O2

RESIDUE   C7B     54
CONECT      C12    4 C10  C14  H1   H2
CONECT      C10    4 C12  C11  N08  H3
CONECT      C21    3 C25  C19  H4
CONECT      C25    3 C21  C29  H5
CONECT      C29    3 C25  CL1  C27
CONECT      CL1    1 C29
CONECT      C27    3 C29  C23  H6
CONECT      C23    3 C27  C19  H7
CONECT      C19    3 C21  C23  O05
CONECT      O05    2 C19  C17
CONECT      C17    4 O05  C15  H8   H9
CONECT      C15    3 C17  O03  N07
CONECT      O03    1 C15
CONECT      N07    3 C15  C09  H10
CONECT      C09    4 N07  C14  C13  H11
CONECT      C14    4 C12  C09  H12  H13
CONECT      C13    4 C09  C11  H14  H15
CONECT      C11    4 C10  C13  H16  H17
CONECT      N08    3 C10  C16  H18
CONECT      C16    3 N08  O04  C18
CONECT      O04    1 C16
CONECT      C18    4 C16  O06  H19  H20
CONECT      O06    2 C18  C20
CONECT      C20    3 O06  C22  C24
CONECT      C22    3 C20  C26  H21
CONECT      C26    3 C22  C30  H22
CONECT      C30    3 C26  CL2  C28
CONECT      CL2    1 C30
CONECT      C28    3 C30  C24  H23
CONECT      C24    3 C20  C28  H24
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C10
CONECT      H4     1 C21
CONECT      H5     1 C25
CONECT      H6     1 C27
CONECT      H7     1 C23
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 N07
CONECT      H11    1 C09
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 N08
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C22
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C24
END   
HET    C7B             54
HETSYN     C7B ISRIB
HETNAM     C7B 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)e
HETNAM   2 C7B thanoylamino]cyclohexyl]ethanamide
FORMUL      C7B    C22 H24 Cl2 N2 O4

RESIDUE   C7C     20
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   S8
CONECT      S8     2 C4   C9
CONECT      C9     3 S8   C13  S10
CONECT      C13    3 C9   C14  N12
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    1 C14
CONECT      S10    2 C9   N11
CONECT      N11    2 S10  N12
CONECT      N12    2 C13  N11
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    C7C             20
HETNAM     C7C 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox
HETNAM   2 C7C ylate
FORMUL      C7C    C9 H4 Cl1 N2 O2 S2 1-

RESIDUE   C7G     98
CONECT      N      2 C    C3
CONECT      C      3 N    N1   H1
CONECT      O      2 C8   C5
CONECT      O22    2 P3   H2
CONECT      P3     4 O22  O20  O21  O19
CONECT      O20    1 P3
CONECT      O21    2 P3   H3
CONECT      O19    2 P3   P2
CONECT      P2     4 O19  O17  O18  O16
CONECT      O17    1 P2
CONECT      O18    2 P2   H4
CONECT      O16    2 P2   C24
CONECT      C24    4 O16  C23  H5   H6
CONECT      C23    4 C24  O14  C22  H7
CONECT      O14    2 C23  C20
CONECT      C20    4 O14  N8   C21  H8
CONECT      N8     3 C20  C16  C19
CONECT      C16    3 N8   N6   C17
CONECT      N6     2 C16  C15
CONECT      C15    3 N6   N5   H9
CONECT      C19    3 N8   N9   H10
CONECT      N9     2 C19  C17
CONECT      C17    3 C16  N9   C18
CONECT      C18    3 C17  N7   N5
CONECT      N7     3 C18  H11  H12
CONECT      N5     2 C15  C18
CONECT      C22    4 C23  O15  C21  H13
CONECT      O15    2 C22  H14
CONECT      C21    4 C20  C22  O13  H15
CONECT      O13    2 C21  C12
CONECT      C12    4 O13  O10  C13  H16
CONECT      O10    2 C12  C11
CONECT      C13    4 C12  O12  C14  H17
CONECT      O12    2 C13  H18
CONECT      C14    4 C13  O11  C11  H19
CONECT      O11    2 C14  H20
CONECT      C11    4 O10  C14  C10  H21
CONECT      C10    4 C11  O8   H22  H23
CONECT      O8     2 C10  P1
CONECT      P1     4 O8   O7   O9   O6
CONECT      O7     1 P1
CONECT      O9     2 P1   H24
CONECT      O6     2 P1   P
CONECT      P      4 O6   O4   O5   O3
CONECT      O4     2 P    H25
CONECT      O5     1 P
CONECT      O3     2 P    C9
CONECT      C9     4 O3   C8   H26  H27
CONECT      C8     4 O    C9   C7   H28
CONECT      C7     4 C8   O2   C6   H29
CONECT      O2     2 C7   H30
CONECT      C6     4 C7   O1   C5   H31
CONECT      O1     2 C6   H32
CONECT      C5     4 O    C6   N3   H33
CONECT      N3     3 C5   C1   C4
CONECT      C1     3 N3   N1   C2
CONECT      N1     2 C    C1
CONECT      C4     3 N3   N4   H34
CONECT      N4     2 C4   C2
CONECT      C2     3 C1   N4   C3
CONECT      C3     3 N    C2   N2
CONECT      N2     3 C3   H35  H36
CONECT      H1     1 C
xxCONECT      H2     1 O22
xxCONECT      H3     1 O21
xxCONECT      H4     1 O18
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C23
CONECT      H8     1 C20
CONECT      H9     1 C15
CONECT      H10    1 C19
CONECT      H11    1 N7
CONECT      H12    1 N7
CONECT      H13    1 C22
CONECT      H14    1 O15
CONECT      H15    1 C21
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 O12
CONECT      H19    1 C14
CONECT      H20    1 O11
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C10
xxCONECT      H24    1 O9
xxCONECT      H25    1 O4
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C8
CONECT      H29    1 C7
CONECT      H30    1 O2
CONECT      H31    1 C6
CONECT      H32    1 O1
CONECT      H33    1 C5
CONECT      H34    1 C4
CONECT      H35    1 N2
CONECT      H36    1 N2
END   
HET    C7G             98
HETSYN     C7G DIADPR
HETNAM     C7G [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~
HETNAM   2 C7G {S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-
HETNAM   3 C7G 5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]meth
HETNAM   4 C7G oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymeth
HETNAM   5 C7G yl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-
HETNAM   6 C7G 2-yl]methyl phosphono hydrogen phosphate
FORMUL      C7G    C25 H36 N10 O23 P4

RESIDUE   C7H     43
CONECT      N      3 C18  C21  C19
CONECT      C17    4 C18  C16  H2   H3
CONECT      C18    4 N    C17  H4   H5
CONECT      C21    4 N    H6   H7   H8
CONECT      C19    4 N    C20  H9   H10
CONECT      C20    4 C19  C16  H11  H12
CONECT      C16    3 C17  C20  C5
CONECT      C5     3 C16  C13  C14
CONECT      C13    3 C5   C4   C12
CONECT      C4     3 C13  C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C3   C1   H15
CONECT      C1     3 C2   C12  H16
CONECT      C12    3 C13  C1   C11
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 C11  C15  H18
CONECT      C15    3 C10  C14  C9
CONECT      C14    3 C5   C15  C6
CONECT      C6     3 C14  C7   H19
CONECT      C7     3 C6   C8   H20
CONECT      C8     3 C7   C9   H21
CONECT      C9     3 C15  C8   H22
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C8
CONECT      H22    1 C9
END   
HET    C7H             43
HETSYN     C7H Cyproheptadine
HETNAM     C7H 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methy
HETNAM   2 C7H l-piperidine
FORMUL      C7H    C21 H21 N1

RESIDUE   C7I     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C1   C7A  C8   H5
CONECT      C7A    4 C7   C7B  H6   H7
CONECT      C7B    4 C7A  O7   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     3 C8   N1   O2
CONECT      N1     3 C9   O1   H12
CONECT      O1     2 N1   H13
CONECT      O2     1 C9
CONECT      O7     2 C7B  H14
CONECT      CL4    1 C4
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7A
CONECT      H7     1 C7A
CONECT      H8     1 C7B
CONECT      H9     1 C7B
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N1
CONECT      H13    1 O1
CONECT      H14    1 O7
END   
HET    C7I             30
HETNAM     C7I (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
FORMUL      C7I    C11 H14 Cl N O3

RESIDUE   C7J     75
CONECT      CBN    4 CBI  CBM  CBK  HBN
CONECT      CBI    4 CBN  CL   CAT  HBI
CONECT      CL     1 CBI
CONECT      CAT    4 CBI  OAZ HAT1 HAT2
CONECT      OAZ    2 CAT  CBM
CONECT      CBM    4 CBN  OAZ  OBA  HBM
CONECT      OBA    2 CBM  CAU
CONECT      CAU    4 OBA  CBK HAU1 HAU2
CONECT      CBK    4 CBN  CAU  OBB  HBK
CONECT      OBB    2 CBK  CBC
CONECT      CBC    3 OBB  OAD  NAY
CONECT      OAD    1 CBC
CONECT      NAY    3 CBC  CBJ  HAY
CONECT      CBJ    4 NAY  CAV  CBH  HBJ
CONECT      CAV    4 CBJ  CBE HAV1 HAV2
CONECT      CBE    3 CAV  CAN  CAO
CONECT      CAN    3 CBE  CAL  HAN
CONECT      CAL    3 CAN  CAK  HAL
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAM    3 CAK  CAO  HAM
CONECT      CAO    3 CBE  CAM  HAO
CONECT      CBH    4 CBJ  OAG  CAX  HBH
CONECT      OAG    2 CBH  HAG
CONECT      CAX    4 CBH  NBL HAX1 HAX2
CONECT      NBL    3 CAX  CAW  SBO
CONECT      CAW    4 NBL  CBG HAW1 HAW2
CONECT      CBG    4 CAW  CAB  CAA  HBG
CONECT      CAB    4 CBG HAB1 HAB2 HAB3
CONECT      CAA    4 CBG HAA1 HAA2 HAA3
CONECT      SBO    4 NBL  OAE  OAF  CBF
CONECT      OAE    1 SBO
CONECT      OAF    1 SBO
CONECT      CBF    3 SBO  CAR  CAS
CONECT      CAR    3 CBF  CAP  HAR
CONECT      CAP    3 CAR  CBD  HAP
CONECT      CBD    3 CAP  NAC  CAQ
CONECT      NAC    3 CBD HAC1 HAC2
CONECT      CAQ    3 CBD  CAS  HAQ
CONECT      CAS    3 CBF  CAQ  HAS
CONECT      HBN    1 CBN
CONECT      HBI    1 CBI
CONECT      HBM    1 CBM
CONECT      HBK    1 CBK
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAY    1 NAY
CONECT      HBJ    1 CBJ
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBH    1 CBH
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAG    1 OAG
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HBG    1 CBG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAQ    1 CAQ
END   
HET    C7J             75
HETNAM     C7J (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl 
HETNAM   2 C7J [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)am
HETNAM   3 C7J ino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
FORMUL      C7J    C27 H36 Cl1 N3 O7 S1

RESIDUE   C7K     53
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   N6   C5
CONECT      C3     3 C1   C7   N8
CONECT      N6     2 C2   O9
CONECT      C7     3 C3   C10  H1
CONECT      C10    3 C7   C5   H2
CONECT      C12    4 C15  N8   H3   H4
CONECT      C15    4 C12  C16  H5   H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C19    4 C20  C18  H9   H10
CONECT      C20    4 C19  C21  H11  H25
CONECT      C21    4 C20  C22  H12  H26
CONECT      C22    4 C21  C23  H13  H14
CONECT      C24    4 C23  C25  H15  H16
CONECT      N4     2 C1   O9
CONECT      C5     3 C2   C10  N11
CONECT      N8     3 C3   C12  H17
CONECT      O9     2 N6   N4
CONECT      N11    3 C5   O13  O14
CONECT      O13    1 N11
CONECT      O14    1 N11
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C19  C17  H20  H21
CONECT      C23    4 C22  C24  H22  H23
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H24
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 N8
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 O27
CONECT      H25    1 C20
CONECT      H26    1 C21
END   
HET    C7K             53
HETNAM     C7K 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic 
HETNAM   2 C7K acid
FORMUL      C7K    C18 H26 N4 O5

RESIDUE   C7L     86
CONECT      CAB    4 OBC  HAB HABA HABB
CONECT      CAC    4 CBO  HAC HACA HACB
CONECT      CAD    4 CBO  HAD HADA HADB
CONECT      OAE    1 CBI
CONECT      OAF    1 SBW
CONECT      OAG    1 SBW
CONECT      OAH    2 CBP HOAH
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAL    3 CAK  CAN  HAL
CONECT      CAM    3 CAK  CAO  HAM
CONECT      CAN    3 CAL  CBJ  HAN
CONECT      CAO    3 CAM  CBJ  HAO
CONECT      CAP    3 CAQ  CBK  HAP
CONECT      CAQ    3 CAP  CBM  HAQ
CONECT      CAR    3 CBK  CBN  HAR
CONECT      CAS    4 CAT  OBC  HAS HASA
CONECT      CAT    4 CAS  OBD  HAT HATA
CONECT      CAU    4 OBE  CBR  HAU HAUA
CONECT      CAV    4 OBF  CBS  HAV HAVA
CONECT      CAW    4 CBJ  CBQ  HAW HAWA
CONECT      CAX    4 CBO  NBT  HAX HAXA
CONECT      CAY    4 CBP  NBT  HAY HAYA
CONECT      NAZ    3 CBM HNAZ HNAA
CONECT      NBB    3 CBI  CBQ HNBB
CONECT      OBC    2 CAB  CAS
CONECT      OBD    2 CAT  CBR
CONECT      OBE    2 CAU  CBU
CONECT      OBF    2 CAV  CBU
CONECT      OBG    2 CBI  CBS
CONECT      CBI    3 OAE  NBB  OBG
CONECT      CBJ    3 CAN  CAO  CAW
CONECT      CBK    3 CAP  CAR  SBW
CONECT      CBM    3 CAQ  NAZ  CBN
CONECT      CBN    3 CAR  CBM  HBN
CONECT      CBO    4 CAC  CAD  CAX  HBO
CONECT      CBP    4 OAH  CAY  CBQ  HBP
CONECT      CBQ    4 CAW  NBB  CBP  HBQ
CONECT      CBR    4 CAU  OBD  CBV  HBR
CONECT      CBS    4 CAV  OBG  CBV  HBS
CONECT      NBT    3 CAX  CAY  SBW
CONECT      CBU    4 OBE  OBF  CBV  HBU
CONECT      CBV    4 CBR  CBS  CBU  HBV
CONECT      SBW    4 OAF  OAG  CBK  NBT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNAZ    1 NAZ
CONECT     HNAA    1 NAZ
CONECT     HNBB    1 NBB
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
END   
HET    C7L             86
HETNAM     C7L (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]
HETNAM   2 C7L furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-meth
HETNAM   3 C7L ylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
FORMUL      C7L    C30 H43 N3 O9 S1

RESIDUE   C7M     67
CONECT      C1     4 O2   H42  H43  H44
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H45
CONECT      C5     3 C4   C6   H46
CONECT      C6     3 C5   C7   S9
CONECT      C7     3 C6   C8   H47
CONECT      C8     3 C3   C7   H48
CONECT      S9     4 C6   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  H49
CONECT      C13    4 N12  C14  H50  H51
CONECT      C14    4 C13  O16  C17  H15
CONECT      O16    2 C14  H52
CONECT      C17    4 C14  C19  N26  H18
CONECT      C19    4 C17  C20  H53  H54
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H55
CONECT      C22    3 C21  C23  H56
CONECT      C23    3 C22  C24  H57
CONECT      C24    3 C23  C25  H58
CONECT      C25    3 C20  C24  H59
CONECT      N26    4 C17  C29  H27  H28
CONECT      C29    4 N26  C30  H60  H61
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C30  C32  H62
CONECT      C32    3 C31 CL33  C34
CONECT     CL33    1 C32
CONECT      C34    3 C32  C35  H63
CONECT      C35    3 C34  C36  H64
CONECT      C36    3 C30  C35  N37
CONECT      N37    3 C36  C38  N41
CONECT      C38    3 N37  N39  H65
CONECT      N39    2 C38  N40
CONECT      N40    3 N39  N41  H40
CONECT      N41    3 N37  N40  H41
CONECT      H42    1 C1
CONECT      H43    1 C1
CONECT      H44    1 C1
CONECT      H45    1 C4
CONECT      H46    1 C5
CONECT      H47    1 C7
CONECT      H48    1 C8
CONECT      H49    1 N12
CONECT      H50    1 C13
CONECT      H51    1 C13
CONECT      H15    1 C14
CONECT      H52    1 O16
CONECT      H18    1 C17
CONECT      H53    1 C19
CONECT      H54    1 C19
CONECT      H55    1 C21
CONECT      H56    1 C22
CONECT      H57    1 C23
CONECT      H58    1 C24
CONECT      H59    1 C25
CONECT      H27    1 N26
CONECT      H28    1 N26
CONECT      H60    1 C29
CONECT      H61    1 C29
CONECT      H62    1 C31
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C38
CONECT      H40    1 N40
CONECT      H41    1 N41
END   
HET    C7M             67
HETSYN     C7M INHIBITOR OF THROMBIN
HETNAM     C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BEN
HETNAM   2 C7M ZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-P
HETNAM   3 C7M HENYLBUTA N-2-AMINIUM
FORMUL      C7M    C25 H30 Cl1 N6 O4 S1 1+

RESIDUE   C7N     44
CONECT      C1     3 C2   C23  H1
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C9   O8
CONECT      C9     3 C7   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  C19
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  N16  H9   H10
CONECT      C17    4 N16  H11  H12  H13
CONECT      C18    4 C19  N16  H14  H15
CONECT      C19    4 C13  C18  H16  H17
CONECT      C20    3 C2   C12  C21
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C1   C22  H20
CONECT      N16    3 C15  C17  C18
CONECT      O8     2 C7   H22
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H22    1 O8
END   
HET    C7N             44
HETNAM     C7N 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]p
HETNAM   2 C7N entadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
FORMUL      C7N    C21 H21 N1 O1

RESIDUE   C7O     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C5   N1   C10
CONECT      C3     3 N1   N2   S1
CONECT      C4     4 C5   S1   H4   H5
CONECT      C5     4 C2   C4   C6   C9
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 C6   S2   H8   H9
CONECT      N1     2 C2   C3
CONECT      N2     3 C3   H10  H11
CONECT      O1     1 S2
CONECT      C8     4 C9   S2   H12  H13
CONECT      O2     1 S2
CONECT      N3     3 C12  C13  H14
CONECT      C9     4 C5   C8   H15  H16
CONECT      C10    3 C2   C11  C21
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 N3   C11  C19
CONECT      C13    3 N3   C14  O3
CONECT      C14    3 C13  C18  N4
CONECT      C15    3 C16  N4   H18
CONECT      F2     1 C21
CONECT      C21    3 C10  F2   C20
CONECT      S2     4 C7   O1   C8   O2
CONECT      S1     2 C3   C4
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C12  C20  H20
CONECT      O3     1 C13
CONECT      C18    3 C14  N5   H21
CONECT      N5     2 C18  C16
CONECT      C16    3 C15  N5   O4
CONECT      N4     2 C14  C15
CONECT      O4     2 C16  C17
CONECT      C17    4 O4   F1   H22  H23
CONECT      F1     1 C17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N3
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C15
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C17
END   
HET    C7O             57
HETNAM     C7O N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9
HETNAM   2 C7O $l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoran
HETNAM   3 C7O yl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
FORMUL      C7O    C21 H23 F2 N5 O4 S2

RESIDUE   C7P     21
CONECT      N1     3 C1   C5   PT1
CONECT      C1     3 N1   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 N1   C4   H6
CONECT      PT1    4 N1   N2   N3   CL1
CONECT      N2     4 PT1  HN   HNA  HND
CONECT      N3     4 PT1  HNB  HNC  HNE
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      CL1    1 PT1
CONECT      HN     1 N2
CONECT      HNA    1 N2
CONECT      HNB    1 N3
CONECT      HNC    1 N3
CONECT      HND    1 N2
CONECT      HNE    1 N3
END   
HET    C7P             21
HETNAM     C7P cis-diammine(pyridine)chloroplatinum(II)
FORMUL      C7P    C5 H11 Cl1 N3 Pt1 2+

RESIDUE   C7Q     58
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C2   C8
CONECT      C8     4 O7   C31  H4   H5
CONECT      C9     4 C5   C10  H6   H7
CONECT      C10    4 C9   N11  C12  H8
CONECT      N11    3 C10  C13  H9
CONECT      C12    3 C10  N16  O20
CONECT      C13    3 N11  C14  O15
CONECT      C14    3 C13  C23  C27
CONECT      O15    1 C13
CONECT      N16    3 C12  C17  H10
CONECT      C17    4 N16  C18  C21  C22
CONECT      C18    3 C17  N19  H11
CONECT      N19    2 C18  H12
CONECT      O20    1 C12
CONECT      C21    4 C17  C22  H13  H14
CONECT      C22    4 C17  C21  H15  H16
CONECT      C23    3 C14  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C14  C26  C28
CONECT      C28    4 C27  C29  H21  H22
CONECT      C29    4 C28  C32  H23  H24
CONECT      CL     1 C3
CONECT      C31    3 C8   C32  H25
CONECT      C32    3 C29  C31  H26
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 N11
CONECT      H10    1 N16
CONECT      H11    1 C18
CONECT      H12    1 N19
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C32
END   
HET    C7Q             58
HETNAM     C7Q (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclop
HETNAM   2 C7Q ropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6
HETNAM   3 C7Q ,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carbox
HETNAM   4 C7Q amide
FORMUL      C7Q    C25 H26 Cl1 N3 O3

RESIDUE   C7R     34
CONECT      P      4 O5'  OP1  SP2  OP3
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H42  H41
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      OP1    1 P
CONECT      SP2    2 P   HSP2
CONECT      OP3    2 P   HOP3
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H42    1 N4
CONECT      H41    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HSP2    1 SP2
xxCONECT     HOP3    1 OP3
END   
HET    C7R             34
HETSYN     C7R 2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connec
HETSYN   2 C7R tion isoform 1)
HETNAM     C7R 2'-deoxy-5'-O-thiophosphonocytidine
FORMUL      C7R    C9 H14 N3 O6 P1 S1

RESIDUE   C7S     34
CONECT      P      4 O5'  SP1  OP2  OP3
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  C1'  H6   H7
CONECT      C1'    4 O4'  C2'  N1   H8
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H9   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 N1   C5   H12
CONECT      SP1    2 P   HSP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
CONECT      H9     1 N4
CONECT      H10    1 N4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT     HSP1    1 SP1
xxCONECT     HOP3    1 OP3
END   
HET    C7S             34
HETSYN     C7S 2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connec
HETSYN   2 C7S tion isoform 2)
HETNAM     C7S 2'-deoxy-5'-O-thiophosphonocytidine
FORMUL      C7S    C9 H14 N3 O6 P1 S1

RESIDUE   C7T     63
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   N16  C29
CONECT      C4     3 C5   C9   H3
CONECT      C7     3 C8   C6   H4
CONECT      C8     3 C7   C12  C9
CONECT      C12    4 C8   C13  H5   H6
CONECT      C14    3 C13  O15  N16
CONECT      C21    3 C22  C24  C19
CONECT      C22    3 C21  C32  H7
CONECT      C23    3 C24  C31  H8
CONECT      C24    3 C21  C23  O25
CONECT      C3     4 C1   C2   H9   H10
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C7   C5   CL
CONECT      C9     3 C4   C8   H11
CONECT      CL     1 C6
CONECT      O11    2 C5   C18
CONECT      C13    4 C12  C14  N17  H12
CONECT      O15    1 C14
CONECT      N16    3 C2   C14  H13
CONECT      N17    3 C13  C19  H14
CONECT      C18    4 O11  C28  H15  H16
CONECT      C19    3 C21  N17  O20
CONECT      O20    1 C19
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H17  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C18  C27  H20
CONECT      C29    2 C2   N30
CONECT      N30    1 C29
CONECT      C31    3 C23  C32  H21
CONECT      C32    3 C22  C31  C33
CONECT      C33    4 C32  C34  C36  H22
CONECT      C34    4 C33  N35  H23  H24
CONECT      N35    3 C34  C36  H25
CONECT      C36    4 C33  N35  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 N16
CONECT      H14    1 N17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C31
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 N35
CONECT      H27    1 C36
CONECT      H28    1 C36
END   
HET    C7T             63
HETNAM     C7T (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-c
HETNAM   2 C7T yanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricy
HETNAM   3 C7T clo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19
HETNAM   4 C7T -heptaene-3-carboxamide
FORMUL      C7T    C27 H27 Cl1 N4 O4

RESIDUE   C7U     80
CONECT      CBR    4 CBM  CBQ  CBO  HBR
CONECT      CBM    4 CBR  CL   CAS  HBM
CONECT      CL     1 CBM
CONECT      CAS    4 CBM  OBA HAS1 HAS2
CONECT      OBA    2 CAS  CBQ
CONECT      CBQ    4 CBR  OBA  OBB  HBQ
CONECT      OBB    2 CBQ  CAT
CONECT      CAT    4 OBB  CBO HAT1 HAT2
CONECT      CBO    4 CBR  CAT  OBC  HBO
CONECT      OBC    2 CBO  CBE
CONECT      CBE    3 OBC  OAD  NAZ
CONECT      OAD    1 CBE
CONECT      NAZ    3 CBE  CBN  HAZ
CONECT      CBN    4 NAZ  CAU  CBL  HBN
CONECT      CAU    4 CBN  CBF HAU1 HAU2
CONECT      CBF    3 CAU  CAN  CAO
CONECT      CAN    3 CBF  CAL  HAN
CONECT      CAL    3 CAN  CAK  HAL
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAM    3 CAK  CAO  HAM
CONECT      CAO    3 CBF  CAM  HAO
CONECT      CBL    4 CBN  OAG  CAW  HBL
CONECT      OAG    2 CBL  HAG
CONECT      CAW    4 CBL  NBP HAW1 HAW2
CONECT      NBP    3 CAW  CAV  SBS
CONECT      CAV    4 NBP  CBK HAV1 HAV2
CONECT      CBK    4 CAV  CAC  CAB  HBK
CONECT      CAC    4 CBK HAC1 HAC2 HAC3
CONECT      CAB    4 CBK HAB1 HAB2 HAB3
CONECT      SBS    4 NBP  OAE  OAF  CBG
CONECT      OAE    1 SBS
CONECT      OAF    1 SBS
CONECT      CBG    3 SBS  CAR  CAP
CONECT      CAR    3 CBG  CBJ  HAR
CONECT      CBJ    3 CAR  OBD  CBI
CONECT      OBD    2 CBJ  CBH
CONECT      CBH    3 OBD  NAY  NAX
CONECT      NAY    3 CBH  CAA  HAY
CONECT      CAA    4 NAY HAA1 HAA2 HAA3
CONECT      NAX    2 CBH  CBI
CONECT      CBI    3 CBJ  NAX  CAQ
CONECT      CAQ    3 CBI  CAP  HAQ
CONECT      CAP    3 CBG  CAQ  HAP
CONECT      HBR    1 CBR
CONECT      HBM    1 CBM
CONECT      HBQ    1 CBQ
CONECT      HBO    1 CBO
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAZ    1 NAZ
CONECT      HBN    1 CBN
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HBL    1 CBL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAG    1 OAG
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBK    1 CBK
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAQ    1 CAQ
CONECT      HAY    1 NAY
END   
HET    C7U             80
HETNAM     C7U (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl 
HETNAM   2 C7U {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-
HETNAM   3 C7U 6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl
HETNAM   4 C7U }carbamate
FORMUL      C7U    C29 H37 Cl1 N4 O8 S1

RESIDUE   C7V     44
CONECT      C4     3 C3   C5   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C3   C1   C20
CONECT      O2     1 C8
CONECT      C1     4 C2   F1   F2   F3
CONECT      C01    4 C10 H012 H011 H013
CONECT      N1     3 N2   C6   C18
CONECT      N2     2 N1   C7
CONECT      O02    2 N4   C9
CONECT      N3     3 C7   C8   H32
CONECT      N4     2 O02  C11
CONECT      C5     3 C4   C6   C19
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     3 N2   N3   C13
CONECT      C8     3 O2   N3   C9
CONECT      C9     3 O02  C8   C10
CONECT      C10    3 C01  C9   C11
CONECT      C11    3 N4   C10 H111
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 N1   C13  C17
CONECT      C19    3 C5   C20 H191
CONECT      C20    3 C2   C19 H201
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT      H32    1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    C7V             44
HETNAM     C7V 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-in
HETNAM   2 C7V dazol-3-yl)-1,2-oxazole-5-carboxamide
FORMUL      C7V    C20 H15 F3 N4 O2

RESIDUE   C7W     90
CONECT      CAA    4 NBA  HAA HAAA HAAB
CONECT      FAA    1 CBC
CONECT      FAB    1 CBC
CONECT      CAC    4 CBO  HAC HACA HACB
CONECT      FAC    1 CBC
CONECT      CAD    4 CBO  HAD HADA HADB
CONECT      OAE    1 CBI
CONECT      OAF    1 SBW
CONECT      OAG    1 SBW
CONECT      OAH    2 CBP HOAH
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAL    3 CAK  CAN  HAL
CONECT      CAM    3 CAK  CAO  HAM
CONECT      CAN    3 CAL  CBJ  HAN
CONECT      CAO    3 CAM  CBJ  HAO
CONECT      CAP    3 CAQ  CBK  HAP
CONECT      CAQ    3 CAP  CBM  HAQ
CONECT      CAR    3 CBK  CBN  HAR
CONECT      CAS    4 CAT  CBC  HAS HASA
CONECT      CAT    4 CAS  OBD  HAT HATA
CONECT      CAU    4 OBE  CBR  HAU HAUA
CONECT      CAV    4 OBF  CBS  HAV HAVA
CONECT      CAW    4 CBJ  CBQ  HAW HAWA
CONECT      CAX    4 CBO  NBT  HAX HAXA
CONECT      CAY    4 CBP  NBT  HAY HAYA
CONECT      NAZ    2 CBL  CBM
CONECT      NBA    3 CAA  CBL  HBA
CONECT      NBB    3 CBI  CBQ HNBB
CONECT      CBC    4 FAA  FAB  FAC  CAS
CONECT      OBD    2 CAT  CBR
CONECT      OBE    2 CAU  CBU
CONECT      OBF    2 CAV  CBU
CONECT      OBG    2 CBI  CBS
CONECT      OBH    2 CBL  CBN
CONECT      CBI    3 OAE  NBB  OBG
CONECT      CBJ    3 CAN  CAO  CAW
CONECT      CBK    3 CAP  CAR  SBW
CONECT      CBL    3 NAZ  NBA  OBH
CONECT      CBM    3 CAQ  NAZ  CBN
CONECT      CBN    3 CAR  OBH  CBM
CONECT      CBO    4 CAC  CAD  CAX  HBO
CONECT      CBP    4 OAH  CAY  CBQ  HBP
CONECT      CBQ    4 CAW  NBB  CBP  HBQ
CONECT      CBR    4 CAU  OBD  CBV  HBR
CONECT      CBS    4 CAV  OBG  CBV  HBS
CONECT      NBT    3 CAX  CAY  SBW
CONECT      CBU    4 OBE  OBF  CBV  HBU
CONECT      CBV    4 CBR  CBS  CBU  HBV
CONECT      SBW    4 OAF  OAG  CBK  NBT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNBB    1 NBB
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT      HBA    1 NBA
END   
HET    C7W             90
HETNAM     C7W (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro
HETNAM   2 C7W [2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamin
HETNAM   3 C7W o)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-
HETNAM   4 C7W 1-phenylbutan-2-yl}carbamate
FORMUL      C7W    C32 H41 F3 N4 O9 S1

RESIDUE   C7X     54
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C    H3
CONECT      C6     4 C4   C7   C15  N
CONECT      C7     4 C6   C8   C16  H4
CONECT      N1     3 C9   H5   H6
CONECT      N2     3 C10  C    H7
CONECT      O1     2 C13  C17
CONECT      C8     4 C7   S    H8   H9
CONECT      N3     2 C11  C12
CONECT      C9     3 N1   N    S
CONECT      C10    3 N2   C11  O
CONECT      C11    3 N3   C10  C14
CONECT      C12    3 N3   C13  H10
CONECT      C13    3 O1   C12  N4
CONECT      C14    3 C11  N4   H11
CONECT      C15    4 C6   H12  H13  H14
CONECT      F1     1 C17
CONECT      C17    4 O1   F1   H15  H16
CONECT      N4     2 C13  C14
CONECT      O      1 C10
CONECT      C      3 C1   C5   N2
CONECT      F      1 C3
CONECT      N      2 C6   C9
CONECT      S      2 C8   C9
CONECT      C16    3 C7   C22  C18
CONECT      C22    3 C16  C21  H17
CONECT      C21    3 C22  C20  H18
CONECT      C20    3 C21  C19  H19
CONECT      C19    3 C20  C18  H20
CONECT      C18    3 C16  C19  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C18
END   
HET    C7X             54
HETNAM     C7X N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,
HETNAM   2 C7X 3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy
HETNAM   3 C7X )pyrazine-2-carboxamide
FORMUL      C7X    C23 H21 F2 N5 O2 S1

RESIDUE   C7Y     47
CONECT      C4     3 C5   C2   N9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   N12
CONECT      C8     3 C7   C10  N9
CONECT      C10    3 C8   C11  H3
CONECT      N12    3 C7   C11  H4
CONECT      C15    3 N14  N16  N20
CONECT      C17    3 N16  C18  H5
CONECT      C22    3 N21  C23  N27
CONECT      C24    3 C28  C23  N25
CONECT      C28    4 C24  C29  C30  H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C4   C1   N14  H10
CONECT      N9     2 C4   C8
CONECT      C11    3 C10  N12  H11
CONECT      N14    3 C15  C2   H12
CONECT      N16    2 C15  C17
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  N20  N21
CONECT      N20    2 C15  C19
CONECT      N21    3 C22  C19  H14
CONECT      C23    3 C22  C24  H15
CONECT      N25    3 C24  N27  H16
CONECT      N27    2 C22  N25
CONECT      C29    4 C28  C30  H17  H18
CONECT      C30    4 C28  C29  H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 N12
CONECT      H5     1 C17
CONECT      H6     1 C28
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C11
CONECT      H12    1 N14
CONECT      H13    1 C18
CONECT      H14    1 N21
CONECT      H15    1 C23
CONECT      H16    1 N25
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
END   
HET    C7Y             47
HETNAM     C7Y N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-p
HETNAM   2 C7Y yrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
FORMUL      C7Y    C19 H20 N8

RESIDUE   C7Z     98
CONECT      C6     3 C1   C5   C7
CONECT      C17    4 C1   H1   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C3     4 C4   O3   C2   H6
CONECT      O3     2 C3   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     4 C6   C17  C2   C16
CONECT      C5     3 C6   C4   C18
CONECT      C18    4 C5   H10  H11  H12
CONECT      C16    4 C1   H13  H14  H15
CONECT      O23    2 C23  H16
CONECT      C26    3 C27  C21  C25
CONECT      C7     3 C6   C8   H18
CONECT      C8     3 C7   C9   H19
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H20  H21  H22
CONECT      C10    3 C9   C11  H23
CONECT      C11    3 C10  C12  H24
CONECT      C12    3 C11  C13  H25
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H26  H27  H28
CONECT      C14    3 C13  C15  H29
CONECT      C15    3 C14  C35  H30
CONECT      C35    3 C15  C34  H31
CONECT      C34    3 C35  C33  H32
CONECT      C33    3 C34  C40  C32
CONECT      C40    4 C33  H33  H34  H35
CONECT      C32    3 C33  C31  H36
CONECT      C31    3 C32  C30  H37
CONECT      C30    3 C31  C29  H38
CONECT      C29    3 C30  C39  C28
CONECT      C39    4 C29  H39  H40  H41
CONECT      C28    3 C29  C27  H42
CONECT      C27    3 C26  C28  H43
CONECT      C21    4 C26  C36  C37  C22
CONECT      C36    4 C21  H44  H45  H46
CONECT      C37    4 C21  H47  H48  H49
CONECT      C22    4 C21  C23  H50  H51
CONECT      C23    4 O23  C22  C24  H52
CONECT      C24    4 C23  C25  H53  H54
CONECT      C25    3 C26  C24  C38
CONECT      C38    4 C25  H56  H57  H58
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 O23
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C14
CONECT      H30    1 C15
CONECT      H31    1 C35
CONECT      H32    1 C34
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C32
CONECT      H37    1 C31
CONECT      H38    1 C30
CONECT      H39    1 C39
CONECT      H40    1 C39
CONECT      H41    1 C39
CONECT      H42    1 C28
CONECT      H43    1 C27
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C36
CONECT      H47    1 C37
CONECT      H48    1 C37
CONECT      H49    1 C37
CONECT      H50    1 C22
CONECT      H51    1 C22
CONECT      H52    1 C23
CONECT      H53    1 C24
CONECT      H54    1 C24
CONECT      H56    1 C38
CONECT      H57    1 C38
CONECT      H58    1 C38
END   
HET    C7Z             98
HETNAM     C7Z (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{
HETNAM   2 C7Z E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-1
HETNAM   3 C7Z 8-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]o
HETNAM   4 C7Z ctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-
HETNAM   5 C7Z ol
FORMUL      C7Z    C40 H56 O2

RESIDUE   C80     78
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8  H7C1 H7C2
CONECT      N8     3 C7   C16  C9
CONECT      C16    3 N8   C15  H16
CONECT      C9     3 N8   C14  C10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C16  C14  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C17    3 C15  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  N25  C26  H24
CONECT      N25    3 C24 H251 H252
CONECT      C26    4 C24  O27  C28  H26
CONECT      O27    2 C26  H27
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    3 C29  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H27    1 O27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H26    1 C26
END   
HET    C80             78
HETNAM     C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIME
HETNAM   2 C80 THYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
FORMUL      C80    C30 H41 N3 O4

RESIDUE   C81     57
CONECT      C2     3 N1   N3   N8
CONECT      C12    3 N7   O11  O13
CONECT      C14    4 C30  C9   F29  H1
CONECT      C15    4 C16  C28  N8   H2
CONECT      C16    3 C15  C21  N17
CONECT      C18    3 C19  N17  H3
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  C31
CONECT      C21    3 C16  C20  H4
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H5
CONECT      C24    3 C23  C32  N25
CONECT      C26    3 C27  N25  H6
CONECT      C27    3 C22  C26  H7
CONECT      C28    4 C15  H8   H9   H10
CONECT      C30    4 C14  H11  H12  H13
CONECT      C10    4 C9   O11  H14  H15
CONECT      C31    4 C20  H16  H17  H18
CONECT      C32    4 C24  F33  F34  F35
CONECT      C4     3 C5   N3   N7
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C5   N1   H20
CONECT      C9     4 C14  C10  N7   H21
CONECT      F29    1 C14
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      N1     2 C2   C6
CONECT      N17    2 C16  C18
CONECT      N25    2 C24  C26
CONECT      N3     2 C2   C4
CONECT      N7     3 C12  C4   C9
CONECT      N8     3 C2   C15  H22
CONECT      O11    2 C12  C10
CONECT      O13    1 C12
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C21
CONECT      H5     1 C23
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C9
CONECT      H22    1 N8
END   
HET    C81             57
HETNAM     C81 (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-
HETNAM   2 C81 (trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyri
HETNAM   3 C81 midin-4-yl]-1,3-oxazolidin-2-one
FORMUL      C81    C23 H22 F4 N6 O2

RESIDUE   C82     20
CONECT      N      3 C5   C6   H5
CONECT      C      3 C1   C5   H1
CONECT      CL     1 C2
CONECT      C2     3 CL   C1   C3
CONECT      C1     3 C    C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N    C    C4
CONECT      C6     3 N    N3   C7
CONECT      N3     3 C6   N2   H
CONECT      N2     2 N3   N1
CONECT      N1     2 N2   C7
CONECT      C7     3 C6   N1   H6
CONECT      H5     1 N
CONECT      H1     1 C
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H      1 N3
CONECT      H6     1 C7
END   
HET    C82             20
HETNAM     C82 ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine
FORMUL      C82    C8 H7 Cl1 N4

RESIDUE   C83     47
CONECT      C1     4 C2   N3   C17  C
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C11  N
CONECT      C5     3 C6   O1   N
CONECT      C6     3 C5   N1   C10
CONECT      C7     3 N1   C8   H2
CONECT      N1     2 C6   C7
CONECT      N2     2 C8   C10
CONECT      O1     1 C5
CONECT      C8     3 C7   N2   O
CONECT      N3     2 C1   C14
CONECT      C9     4 O    F    H3   H4
CONECT      C10    3 C6   N2   H5
CONECT      C11    3 C4   C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C2   C12  F1
CONECT      C14    3 N3   S    N4
CONECT      C15    4 C17  C16  S    H8
CONECT      F2     1 C17
CONECT      C17    4 C1   C15  F2   H9
CONECT      C16    4 C15  H10  H11  H12
CONECT      S      2 C14  C15
CONECT      N4     3 C14  H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      F1     1 C13
CONECT      N      3 C4   C5   H18
CONECT      O      2 C8   C9
CONECT      F      1 C9
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 N
END   
HET    C83             47
HETNAM     C83 N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-
HETNAM   2 C83 dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluora
HETNAM   3 C83 nylmethoxy)pyrazine-2-carboxamide
FORMUL      C83    C18 H18 F3 N5 O2 S1

RESIDUE   C84     79
CONECT      OAZ    2 CBI  PBR
CONECT      CBI    4 OAZ  OAY  CAR  H1
CONECT      OAY    2 CBI  CBP
CONECT      CAR    4 CBI  CBG  H2   H3
CONECT      CBG    4 CAR  OAG  CBP  H4
CONECT      OAG    2 CBG  H5
CONECT      CBP    4 OAY  CBG  N9   H6
CONECT      N9     3 CBP  C8   C4
CONECT      C8     3 N9   N7   H7
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H8
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   PBS  H9
CONECT      CAA    4 CBF  H10  H11  H12
CONECT      CBF    4 CAA  CAB  CBK  H13
CONECT      CAB    4 CBF  H14  H15  H16
CONECT      CBK    4 CBF  OAJ  CBJ  H17
CONECT      OAJ    2 CBK  H18
CONECT      CBJ    4 CBK  OAI  CBB  H19
CONECT      OAI    2 CBJ  H20
CONECT      CBB    3 CBJ  OAC  NAV
CONECT      OAC    1 CBB
CONECT      NAV    3 CBB  PBR  H21
CONECT      PBR    4 OAZ  NAV  OAM  OAD
CONECT      OAM    2 PBR  H22
CONECT      OAD    1 PBR
CONECT      PBS    4 N6   OAN  OAE  OBA
CONECT      OAN    1 PBS
CONECT      OAE    2 PBS  H23
CONECT      OBA    2 PBS  CBO
CONECT      CBO    4 OBA  CBM  CBH  H24
CONECT      CBM    4 CBO  OAL  CBL  H25
CONECT      OAL    2 CBM  H26
CONECT      CBL    4 CBM  OAK  CBN  H27
CONECT      OAK    2 CBL  H28
CONECT      CBN    4 CBL  CAQ  OAX  H29
CONECT      CAQ    4 CBN  OAF  H30  H31
CONECT      OAF    2 CAQ  H32
CONECT      OAX    2 CBN  CBH
CONECT      CBH    4 CBO  OAX  OAH  H33
CONECT      OAH    2 CBH  H34
CONECT      H1     1 CBI
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CBG
CONECT      H5     1 OAG
CONECT      H6     1 CBP
CONECT      H7     1 C8
CONECT      H8     1 C2
CONECT      H9     1 N6
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CBF
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CBK
CONECT      H18    1 OAJ
CONECT      H19    1 CBJ
CONECT      H20    1 OAI
CONECT      H21    1 NAV
xxCONECT      H22    1 OAM
xxCONECT      H23    1 OAE
CONECT      H24    1 CBO
CONECT      H25    1 CBM
CONECT      H26    1 OAL
CONECT      H27    1 CBL
CONECT      H28    1 OAK
CONECT      H29    1 CBN
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 OAF
CONECT      H33    1 CBH
CONECT      H34    1 OAH
END   
HET    C84             79
HETSYN     C84 Agrocin 84
HETNAM     C84 [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl
HETNAM   2 C84 )oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2
HETNAM   3 C84 ,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]ox
HETNAM   4 C84 y-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid
FORMUL      C84    C21 H34 N6 O16 P2

RESIDUE   C85     34
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C85             34
HETNAM     C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C85 YL]FURAN-2-YL}BENZENESULFONAMIDE
FORMUL      C85    C14 H11 N3 O4 S2

RESIDUE   C86     47
CONECT      C1     3 N1   N2   S1
CONECT      C2     4 C3   N2   C15  C16
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   N3   C12
CONECT      C6     3 C7   O1   N3
CONECT      C7     3 C6   C11  N4
CONECT      N1     3 C1   H2   H3
CONECT      N2     2 C1   C2
CONECT      O1     1 C6
CONECT      C8     3 C9   N4   H4
CONECT      O2     2 C9   C10
CONECT      N3     3 C5   C6   H5
CONECT      C9     3 C8   O2   N5
CONECT      C10    4 O2   F1   H6   H7
CONECT      C11    3 C7   N5   H8
CONECT      C12    3 C5   C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C3   C13  F2
CONECT      C15    4 C2   H11  H12  H13
CONECT      N4     2 C7   C8
CONECT      F1     1 C10
CONECT      N5     2 C9   C11
CONECT      F2     1 C14
CONECT      C16    4 C2   C17  H14  H15
CONECT      C17    4 C16  S1   C18  H16
CONECT      S1     2 C1   C17
CONECT      C18    4 C17  F3   F4   F5
CONECT      F3     1 C18
CONECT      F4     1 C18
CONECT      F5     1 C18
CONECT      H1     1 C4
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H5     1 N3
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
END   
HET    C86             47
HETNAM     C86 N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6
HETNAM   2 C86 -dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluor
HETNAM   3 C86 anylmethoxy)pyrazine-2-carboxamide
FORMUL      C86    C18 H16 F5 N5 O2 S1

RESIDUE   C87     53
CONECT      O23    1 C22
CONECT      C22    3 O23  N24  C19
CONECT      N24    3 C22  C25  H1
CONECT      C25    4 N24  C26  H2   H3
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT      C19    3 C22  C18  C20
CONECT      C18    3 C19  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C17  C21  C12
CONECT      C21    3 C16  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C12    3 C16  C11  N13
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  N15  H9
CONECT      N15    2 C10  C14
CONECT      C14    3 N15  N13  N7
CONECT      N13    2 C12  C14
CONECT      N7     3 C14  C1   H10
CONECT      C1     3 N7   C2   C6
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C1   C5   H14
CONECT      N8     3 C4   C28  C9
CONECT      C28    4 N8   C29  H15  H16
CONECT      C29    4 C28  O30  H17  H18
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C9   H19  H20
CONECT      C9     4 N8   C31  H21  H22
CONECT      H1     1 N24
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 N7
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C9
CONECT      H22    1 C9
END   
HET    C87             53
HETNAM     C87 Momelotinib
FORMUL      C87    C23 H22 N6 O2

RESIDUE   C88     50
CONECT      CAJ    4 CAH  CAY  H1   H2
CONECT      CAH    4 CAJ  NAP  H3   H4
CONECT      NAP    3 CAH  CAI  H5
CONECT      CAI    4 NAP  CAK  H7   H8
CONECT      CAK    4 CAI  CAY  H9   H10
CONECT      CAY    4 CAJ  CAK  CAL  H11
CONECT      CAL    4 CAY  NAZ  H12  H13
CONECT      NAZ    3 CAL  NAO  C4
CONECT      NAO    2 NAZ  CAV
CONECT      C4     3 NAZ  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H14
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H15  H16
CONECT      C5     3 C4   C6   CAV
CONECT      CAV    3 NAO  C5   CAS
CONECT      CAS    3 CAV  CAG  CAD
CONECT      CAG    3 CAS  CAR  H17
CONECT      CAR    3 CAG  CAB  CAU
CONECT      CAB    4 CAR  H18  H19  H20
CONECT      CAU    3 CAR  OAQ  CAE
CONECT      OAQ    2 CAU  CAA
CONECT      CAA    4 OAQ  H21  H22  H23
CONECT      CAE    3 CAU  CAD  H24
CONECT      CAD    3 CAS  CAE  H25
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 NAP
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAY
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 C2
CONECT      H15    1 NAC
CONECT      H16    1 NAC
CONECT      H17    1 CAG
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAE
CONECT      H25    1 CAD
END   
HET    C88             50
HETNAM     C88 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1
HETNAM   2 C88 H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      C88    C19 H24 N6 O1

RESIDUE   C89     62
CONECT      C1     3 C2   C6   C7
CONECT      C11    4 N8   H1   H2   H3
CONECT      C13    3 C18  N12  N14
CONECT      C15    3 C16  N14  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C7   H7
CONECT      C2     3 C1   C3   C9
CONECT      C20    4 C21  N12  H8   H9
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      C27    3 C23  N29  O28
CONECT      C3     3 C2   C4   H14
CONECT      C30    4 C31  N29  H15  H16
CONECT      C31    4 C30  N32  H17  H18
CONECT      C33    4 C34  N32  H19  H20
CONECT      C34    4 C33  N29  H21  H22
CONECT      C35    4 N32  H23  H24  H25
CONECT      C4     3 C3   C5   H26
CONECT      C5     3 C4   C6   H27
CONECT      C6     3 C1   C5   N12
CONECT      C7     3 C1   C19  N8
CONECT      C9     3 C2   N8   O10
CONECT      N12    3 C13  C20  C6
CONECT      N14    2 C13  C15
CONECT      N29    3 C27  C30  C34
CONECT      N32    3 C31  C33  C35
CONECT      N8     3 C11  C7   C9
CONECT      O10    1 C9
CONECT      O28    1 C27
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C3
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C4
CONECT      H27    1 C5
END   
HET    C89             62
HETNAM     C89 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,
HETNAM   2 C89 2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-c
HETNAM   3 C89 d]isoindol-2-one
FORMUL      C89    C28 H27 N5 O2

RESIDUE   C8A     40
CONECT      C10    3 C09  C11  C18
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  H3
CONECT      O01    2 P02  H4
CONECT      P02    4 O01  O03  O04  C05
CONECT      O03    1 P02
CONECT      O04    2 P02  H5
CONECT      C05    4 P02  N06  P20  H6
CONECT      N06    3 C05  C07  H7
CONECT      C07    3 N06  C08  C19
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H12
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 C10  C19  H14
CONECT      C19    3 C07  C18  H15
CONECT      P20    4 C05  O21  O22  O23
CONECT      O21    1 P20
CONECT      O22    2 P20  H16
CONECT      O23    2 P20  H17
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
xxCONECT      H4     1 O01
xxCONECT      H5     1 O04
CONECT      H6     1 C05
CONECT      H7     1 N06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
xxCONECT      H16    1 O22
xxCONECT      H17    1 O23
END   
HET    C8A             40
HETNAM     C8A {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
FORMUL      C8A    C14 H17 N1 O6 P2

RESIDUE   C8B     53
CONECT      C1     3 C2   N1   O1
CONECT      C2     4 C1   C3   O5   N2
CONECT      C3     4 C2   C4   H1   H2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C12    4 C13  C11  H5   H6
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  C19
CONECT      C11    4 C12  C10  N1   H7
CONECT      O5     2 C2   H8
CONECT      O4     1 N4
CONECT      C21    4 N1   H9   H10  H11
CONECT      O2     1 C10
CONECT      C8     3 C9   C7   H12
CONECT      C9     3 C4   C8   H13
CONECT      C10    3 C11  O2   N2
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C22    4 N2   H16  H17  H18
CONECT      N4     3 O4   C15  O3
CONECT      O3     1 N4
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C14  C18  N3
CONECT      N3     3 C19  C20  H20
CONECT      C20    3 C13  N3   H21
CONECT      N1     3 C1   C11  C21
CONECT      O1     1 C1
CONECT      N2     3 C2   C10  C22
CONECT      C7     3 C6   C8   H22
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 O5
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C18
CONECT      H20    1 N3
CONECT      H21    1 C20
CONECT      H22    1 C7
END   
HET    C8B             53
HETNAM     C8B (3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl
HETNAM   2 C8B )methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dion
HETNAM   3 C8B e
FORMUL      C8B    C22 H22 N4 O5

RESIDUE   C8C     33
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     3 N1   N18  N3
CONECT      C4     3 C5   N3   O5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N18
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 C12  N15  C17
CONECT      C17    3 C9   C16  H17
CONECT      N18    2 C2   C6
CONECT      N3     3 C2   C4   H3
CONECT      O5     1 C4
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 N15
END   
HET    C8C             33
HETNAM     C8C 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
FORMUL      C8C    C14 H14 N4 O1

RESIDUE   C8D     82
CONECT      O1     1 C6
CONECT      C6     3 O1   O2   N1
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C11  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10 H111 H112
CONECT      N1     3 C6   C5   H1
CONECT      C5     4 N1   C2   C12  H5
CONECT      C2     4 C5   C1   C3   C4
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      C12    3 C5   O3   N2
CONECT      O3     1 C12
CONECT      N2     3 C12  C16  C13
CONECT      C16    4 N2   C17  C15  H16
CONECT      C17    3 C16  N3   O4
CONECT      N3     3 C17  C18  H3
CONECT      C18    4 N3   C19  B    H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  HA
CONECT      B      3 C18  O6   O8
CONECT      O6     2 B    H6
CONECT      O8     1 B
CONECT      O4     1 C17
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13  C15  O7   H14
CONECT      C15    4 C16  C14 H151 H152
CONECT      O7     2 C14  C21
CONECT      C21    3 O7   N4   C29
CONECT      N4     2 C21  C22
CONECT      C22    3 N4   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C21  C24  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C29  C27  H28
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HA     1 O5
CONECT      H6     1 O6
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    C8D             82
HETNAM     C8D N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(
HETNAM   2 C8D 1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQU
HETNAM   3 C8D INOLIN-1-YLOXY)-L-PROLINAMIDE
FORMUL      C8D    C29 H40 B1 N4 O8 1-

RESIDUE   C8E     55
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO2    1 O21
END   
HET    C8E             55
HETNAM     C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
FORMUL      C8E    C16 H34 O5

RESIDUE   C8F    115
CONECT      F      1 CL
CONECT      CL     3 F    CK1  CK2
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CK1  CI   HJ1
CONECT      CK2    3 CL   CJ2  HK2
CONECT      CJ2    3 CK2  CI   HJ2
CONECT      CI     3 CJ1  CJ2  C32
CONECT      C32    4 CI   C31  H32 H32A
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  C27  H28 H28A
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    3 C26  O25  N
CONECT      O25    1 C25
CONECT      N      3 C25  C17  HN
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      HK2    1 CK2
CONECT      HJ2    1 CJ2
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      HN     1 N
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C8F            115
HETSYN     C8F (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACT
HETSYN   2 C8F OPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C8F 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyr
HETNAM   2 C8F anosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
FORMUL      C8F    C38 H66 F1 N1 O9

RESIDUE   C8G     51
CONECT      O1     1 C10
CONECT      C2     3 C3   O    C1
CONECT      N3     3 C9   C13  C10
CONECT      C4     4 C5   N    H1   H2
CONECT      C5     3 C4   O2   N1
CONECT      C6     4 C7   N1   H3   H4
CONECT      C7     4 C6   N2   H5   H6
CONECT      C9     4 N3   C8   H7   H8
CONECT      C11    4 C12  C10  H9   H10
CONECT      C12    4 C11  H11  H12  H13
CONECT      C13    4 N3   C8   H14  H15
CONECT      C14    4 C15  N2   H16  H17
CONECT      C16    3 C17  C3   H18
CONECT      C17    3 C16  CL1  C
CONECT      CL1    1 C17
CONECT      C      3 C17  CL   C1
CONECT      CL     1 C
CONECT      C3     3 C2   C16  N
CONECT      O      2 C2   H19
CONECT      C1     3 C2   C    H20
CONECT      N      3 C4   C3   H21
CONECT      O2     1 C5
CONECT      N1     3 C5   C6   C15
CONECT      C15    4 C14  N1   H22  H23
CONECT      N2     3 C7   C14  C8
CONECT      C8     4 C9   C13  N2   H25
CONECT      C10    3 O1   N3   C11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 O
CONECT      H20    1 C1
CONECT      H21    1 N
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H25    1 C8
END   
HET    C8G             51
HETNAM     C8G 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}pi
HETNAM   2 C8G perazin-1-yl)azetidin-1-yl]propan-1-one
FORMUL      C8G    C18 H24 Cl2 N4 O3

RESIDUE   C8H     52
CONECT      C1     3 C2   O1   N1
CONECT      C2     4 C1   C3   N2   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C12    4 C13  C11  H7   H8
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  C19
CONECT      O2     1 C10
CONECT      C10    3 O2   N2   C11
CONECT      N2     3 C2   C10  C22
CONECT      C22    4 N2   H9   H10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C4   C8   H13
CONECT      O1     1 C1
CONECT      N1     3 C1   C21  C11
CONECT      C21    4 N1   H14  H15  H16
CONECT      C11    4 C12  C10  N1   H17
CONECT      C15    3 C14  N4   C16
CONECT      N4     3 C15  O3   O4
CONECT      O3     1 N4
CONECT      O4     1 N4
CONECT      C20    3 C13  N3   H18
CONECT      N3     3 C20  C19  H19
CONECT      C19    3 C14  N3   C18
CONECT      C18    3 C19  C17  H20
CONECT      C17    3 C18  C16  H21
CONECT      C16    3 C15  C17  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C11
CONECT      H18    1 C20
CONECT      H19    1 N3
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C16
END   
HET    C8H             52
HETNAM     C8H (3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl
HETNAM   2 C8H )methyl]-6-(phenylmethyl)piperazine-2,5-dione
FORMUL      C8H    C22 H22 N4 O4

RESIDUE   C8I     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C1   C7A  C8   H5
CONECT      C7A    4 C7   C7B  H6   H7
CONECT      C7B    4 C7A  O7   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     3 C8   N1   O2
CONECT      N1     3 C9   O1   H12
CONECT      O1     2 N1   H13
CONECT      O2     1 C9
CONECT      O7     2 C7B  H14
CONECT      CL4    1 C4
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7A
CONECT      H7     1 C7A
CONECT      H8     1 C7B
CONECT      H9     1 C7B
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N1
CONECT      H13    1 O1
CONECT      H14    1 O7
END   
HET    C8I             30
HETNAM     C8I (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
FORMUL      C8I    C11 H14 Cl N O3

RESIDUE   C8J     70
CONECT      C4     3 C5   N3   N9
CONECT      C14    3 C12  N16  O15
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C11    3 C10  C12  H1
CONECT      C7     3 C9   C13  C3
CONECT      C8     3 N7   N9   H2
CONECT      C9     3 C7   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C14  C11  C13
CONECT      C13    3 C7   C12  H5
CONECT      N1     2 C6   C2
CONECT      C3     4 C7   CE   H6   H7
CONECT      N3     2 C4   C2
CONECT      N      3 CA   H8   H9
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   C1   H12  H13
CONECT      CG     4 ND   C1   H14  H15
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 C3   ND   H17  H18
CONECT      OXT    2 C    H19
CONECT      C1     4 CB   CG   H20  H21
CONECT      C1'    4 C2'  N9   O4'  H22
CONECT      C2     3 N1   N3   H23
CONECT      C2'    4 C1'  C3'  O2'  H24
CONECT      C3'    4 C2'  C4'  O3'  H25
CONECT      C4'    4 C3'  C5'  O4'  H26
CONECT      C5'    4 ND   C4'  H27  H28
CONECT      N16    3 C14  H29  H30
CONECT      N6     3 C6   H31  H32
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O15    1 C14
CONECT      O2'    2 C2'  H33
CONECT      O3'    2 C3'  H34
CONECT      O4'    2 C1'  C4'
CONECT      H1     1 C11
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CG
CONECT      H15    1 CG
CONECT      H17    1 CE
CONECT      H18    1 CE
CONECT      H19    1 OXT
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1'
CONECT      H23    1 C2
CONECT      H24    1 C2'
CONECT      H25    1 C3'
CONECT      H26    1 C4'
CONECT      H27    1 C5'
CONECT      H28    1 C5'
CONECT      H29    1 N16
CONECT      H30    1 N16
CONECT      H31    1 N6
CONECT      H32    1 N6
CONECT      H33    1 O2'
CONECT      H34    1 O3'
END   
HET    C8J             70
HETNAM     C8J (2~{R})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S
HETNAM   2 C8J },4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
HETNAM   3 C8J xolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
FORMUL      C8J    C24 H32 N8 O6

RESIDUE   C8K     31
CONECT      C3     3 C4   N2   C15
CONECT      C4     3 C3   C5   F13
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C3   C1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   BR1
CONECT      F13    1 C4
CONECT      BR1    1 C6
CONECT      C15    3 C3   N16  O17
CONECT      N16    3 C15  C18  H3
CONECT      O17    1 C15
CONECT      C18    4 N16  C19  H4   H5
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  O26
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H7
CONECT      C24    3 C19  C23  H8
CONECT      O25    2 C22  C27
CONECT      O26    2 C21  C27
CONECT      C27    4 O25  O26  H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 N16
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C20
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C27
END   
HET    C8K             31
HETNAM     C8K ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluorany
HETNAM   2 C8K l-pyridine-2-carboxamide
FORMUL      C8K    C14 H10 Br1 F1 N2 O3

RESIDUE   C8L    144
CONECT      O15    1 C47
CONECT      C47    3 O15  N31  N16
CONECT      N31    3 C47  C29  C46
CONECT      C29    4 N31  C30  N14  H30
CONECT      C46    4 N31  N30  H46  H47
CONECT      N30    3 C46  C26  C45
CONECT      C26    4 N30  C25  N13  H27
CONECT      C45    3 N30  O14  N29
CONECT      O14    1 C45
CONECT      N29    3 C45  C25  C44
CONECT      C25    4 C26  N29  N12  H26
CONECT      C44    4 N29  N28  H44  H45
CONECT      N28    3 C44  C22  C43
CONECT      C22    4 N28  C21  N11  H23
CONECT      C43    3 N28  O13  N27
CONECT      O13    1 C43
CONECT      N27    3 C43  C21  C42
CONECT      C21    4 C22  N27  N10  H22
CONECT      C42    4 N27  N26  H42  H43
CONECT      N26    3 C42  C18  C41
CONECT      C18    4 N26  C17  N9   H19
CONECT      C41    3 N26  O12  N25
CONECT      O12    1 C41
CONECT      N25    3 C41  C17  C40
CONECT      C17    4 C18  N25  N8   H18
CONECT      C40    4 N25  N24  H40  H41
CONECT      N24    3 C40  C14  C39
CONECT      C14    4 N24  C13  N7   H15
CONECT      C39    3 N24  O11  N23
CONECT      O11    1 C39
CONECT      N23    3 C39  C13  C38
CONECT      C13    4 C14  N23  N6   H14
CONECT      C38    4 N23  N22  H39  H38
CONECT      N22    3 C38  C10  C37
CONECT      C10    4 N22  C9   N5   H11
CONECT      C37    3 N22  O10  N21
CONECT      O10    1 C37
CONECT      N21    3 C37  C9   C36
CONECT      C9     4 C10  N21  N4   H10
CONECT      C36    4 N21  N20  H36  H37
CONECT      N20    3 C36  C6   C35
CONECT      C6     4 N20  C5   N3   H7
CONECT      C35    3 N20  O9   N19
CONECT      O9     1 C35
CONECT      N19    3 C35  C5   C34
CONECT      C5     4 C6   N19  N2   H6
CONECT      C34    4 N19  N18  H34  H35
CONECT      N18    3 C34  C2   C33
CONECT      C2     4 N18  C1   N1   H3
CONECT      C33    3 N18  O8   N17
CONECT      O8     1 C33
CONECT      N17    3 C33  C32  C1
CONECT      C32    4 N17  N16  H33  H32
CONECT      C1     4 C2   N17  N    H2
CONECT      N16    3 C47  C32  C30
CONECT      C30    4 C29  N16  N15  H31
CONECT      N15    3 C30  C    C31
CONECT      C      4 N15  N    H    H1
CONECT      C31    3 N15  O7   N14
CONECT      O7     1 C31
CONECT      N14    3 C29  C31  C28
CONECT      C28    4 N14  N13  H28  H29
CONECT      N13    3 C26  C28  C27
CONECT      C27    3 N13  O6   N12
CONECT      O6     1 C27
CONECT      N12    3 C25  C27  C24
CONECT      C24    4 N12  N11  H24  H25
CONECT      N11    3 C22  C24  C23
CONECT      C23    3 N11  O5   N10
CONECT      O5     1 C23
CONECT      N10    3 C21  C23  C20
CONECT      C20    4 N10  N9   H21  H20
CONECT      N9     3 C18  C20  C19
CONECT      C19    3 N9   O4   N8
CONECT      O4     1 C19
CONECT      N8     3 C17  C19  C16
CONECT      C16    4 N8   N7   H16  H17
CONECT      N7     3 C14  C16  C15
CONECT      C15    3 N7   O3   N6
CONECT      O3     1 C15
CONECT      N6     3 C13  C15  C12
CONECT      C12    4 N6   N5   H13  H12
CONECT      N5     3 C10  C12  C11
CONECT      C11    3 N5   O2   N4
CONECT      O2     1 C11
CONECT      N4     3 C9   C11  C8
CONECT      C8     4 N4   N3   H8   H9
CONECT      N3     3 C6   C8   C7
CONECT      C7     3 N3   O1   N2
CONECT      O1     1 C7
CONECT      N2     3 C5   C7   C4
CONECT      C4     4 N2   N1   H5   H4
CONECT      N1     3 C2   C4   C3
CONECT      C3     3 N1   N    O
CONECT      N      3 C1   C    C3
CONECT      O      1 C3
CONECT      H30    1 C29
CONECT      H46    1 C46
CONECT      H47    1 C46
CONECT      H27    1 C26
CONECT      H26    1 C25
CONECT      H44    1 C44
CONECT      H45    1 C44
CONECT      H23    1 C22
CONECT      H22    1 C21
CONECT      H42    1 C42
CONECT      H43    1 C42
CONECT      H19    1 C18
CONECT      H18    1 C17
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H15    1 C14
CONECT      H14    1 C13
CONECT      H39    1 C38
CONECT      H38    1 C38
CONECT      H11    1 C10
CONECT      H10    1 C9
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H7     1 C6
CONECT      H6     1 C5
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H3     1 C2
CONECT      H33    1 C32
CONECT      H32    1 C32
CONECT      H2     1 C1
CONECT      H31    1 C30
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H21    1 C20
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H5     1 C4
CONECT      H4     1 C4
END   
HET    C8L            144
HETNAM     C8L Cucurbit[8]uril
FORMUL      C8L    C48 H48 N32 O16

RESIDUE   C8M     49
CONECT      N1     3 C1   HN1 HN1A
CONECT      C1     3 N1   C4   O1
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   C5'
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N5   C2'  H1'
CONECT      N5     3 C1'  C11  C7
CONECT      C11    3 N5   N4   C12
CONECT      N4     2 C11  C10
CONECT      C10    3 N4   N3   H10
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N7   C12
CONECT      N7     3 C9   HN7 HN7A
CONECT      C12    3 C11  C9   N6
CONECT      N6     2 C12  C7
CONECT      C7     3 N5   N6   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    C8M             49
HETSYN     C8M 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyl
HETSYN   2 C8M adenosine
HETNAM     C8M 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3
HETNAM   2 C8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]p
HETNAM   3 C8M ropanamid e
FORMUL      C8M    C15 H23 N7 O4

RESIDUE   C8N     48
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  N27 H041
CONECT      C05    4 C04  S06 H052 H051
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  C08  N27
CONECT      C08    3 C07  N09  C12
CONECT      N09    4 C08  C10  C11 H091
CONECT      C10    4 N09 H101 H103 H102
CONECT      C11    4 N09 H112 H113 H111
CONECT      C12    3 C08  C13  C24
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C14  C18  C22
CONECT      C24    3 C12  C25 H241
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C04  C07  C25
CONECT      H1     1 O01
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H101    1 C10
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H111    1 C11
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H091    1 N09
END   
HET    C8N             48
HETNAM     C8N [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanyl
HETNAM   2 C8N idene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dim
HETNAM   3 C8N ethyl-azanium
FORMUL      C8N    C21 H21 N2 O3 S1 1+

RESIDUE   C8O     27
CONECT      OAI    2 CAE  H1
CONECT      CAE    3 OAI  OAM  CAB
CONECT      OAM    1 CAE
CONECT      CAB    3 CAE  CAC  CAF
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  NAA  CAJ
CONECT      NAA    3 CAD  OAH  OAG
CONECT      OAH    1 NAA
CONECT      OAG    1 NAA
CONECT      CAJ    3 CAD  CAK  H3
CONECT      CAK    3 CAJ  CAF  H4
CONECT      CAF    3 CAB  CAK  NAL
CONECT      NAL    3 CAF  CAO  H5
CONECT      CAO    4 NAL  CAP  H6   H7
CONECT      CAP    4 CAO  NAN  H8   H9
CONECT      NAN    3 CAP  H10  H11
CONECT      H1     1 OAI
CONECT      H2     1 CAC
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 NAL
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 NAN
CONECT      H11    1 NAN
END   
HET    C8O             27
HETNAM     C8O 2-(2-azanylethylamino)-5-nitro-benzoic acid
FORMUL      C8O    C9 H11 N3 O4

RESIDUE   C8P    115
CONECT      O25    1 C25
CONECT      C25    3 O25  C26  N
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  CI   H32 H32A
CONECT      CI     3 C32  CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      N      3 C25  C17  HN
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      HN     1 N
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C8P            115
HETSYN     C8P (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSY
HETSYN   2 C8P L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C8P N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 C8P ,3-dihydroxyheptadecyl}-8-phenyloctanamide
FORMUL      C8P    C38 H67 N1 O9

RESIDUE   C8Q     43
CONECT      C11    3 C08  C12  C23
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  N26 H041
CONECT      C05    4 C04  S06 H052 H051
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  C08  N26
CONECT      C08    3 C11  C07  O09
CONECT      O09    2 C08  C10
CONECT      C10    4 O09 H103 H102 H101
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C13  C17  C21
CONECT      C23    3 C11  C24 H231
CONECT      C24    3 C23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C04  C07  C24
CONECT      H1     1 O01
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H231    1 C23
END   
HET    C8Q             43
HETNAM     C8Q (3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanyli
HETNAM   2 C8Q dene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxy
HETNAM   3 C8Q lic acid
FORMUL      C8Q    C20 H17 N1 O4 S1

RESIDUE   C8R     57
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N8   N9
CONECT      N8     3 C8   H2   H3
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H4
CONECT      O1A    2 PA   H5
CONECT      O1B    1 PB
CONECT      C1D    4 N1   C2D  O4D  H6
CONECT      C2'    4 C1'  O2'  C3'  H7
CONECT      O2'    2 C2'  H8
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H9
CONECT      C2D    4 C1D  O2D  C3D  H10
CONECT      O2D    2 C2D  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H14
CONECT      O3D    2 C3D  H15
CONECT      C4'    4 C3'  O4'  C5'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  O4D  C5D  H17
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H18  H19
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H20  H21
CONECT      O5D    2 PB   C5D
CONECT      H1     1 C2
CONECT      H2     1 N8
CONECT      H3     1 N8
CONECT      H4     1 C1'
xxCONECT      H5     1 O1A
CONECT      H6     1 C1D
CONECT      H7     1 C2'
CONECT      H8     1 O2'
xxCONECT      H9     1 O2B
CONECT      H10    1 C2D
CONECT      H11    1 O2D
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C3D
CONECT      H15    1 O3D
CONECT      H16    1 C4'
CONECT      H17    1 C4D
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 C5D
CONECT      H21    1 C5D
END   
HET    C8R             57
HETNAM     C8R 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose
FORMUL      C8R    C15 H21 N5 O14 P2

RESIDUE   C8S     53
CONECT      C2     4 C3   C4   H1   H2
CONECT      C3     4 C2   C5   C10  O13
CONECT      C4     4 C2   C6   C8   C12
CONECT      C5     4 C3   C7   H3   H4
CONECT      C6     4 C4   C7   H5   H6
CONECT      C7     4 C5   C6   C11  H7
CONECT      C8     4 C4   C9   H8   H9
CONECT      N1     3 C12  H10  H11
CONECT      C9     4 C8   C10  C11  O22
CONECT      C10    4 C3   C9   H13  H14
CONECT      C11    4 C7   C9   H15  H16
CONECT      C12    4 C4   N1   C14  H17
CONECT      O13    2 C3   H18
CONECT      C14    3 C12  N16  O21
CONECT      C15    4 N16  C17  C23  H19
CONECT      N16    3 C14  C15  C18
CONECT      C17    4 C15  C19  H20  H21
CONECT      C18    4 N16  C19  C20  H22
CONECT      C19    4 C17  C18  C20  H23
CONECT      C20    4 C18  C19  H24  H25
CONECT      O21    1 C14
CONECT      O22    2 C9   H26
CONECT      C23    4 C15  N24  H27  H28
CONECT      N24    3 C23  H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 O13
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 O22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 N24
CONECT      H30    1 N24
END   
HET    C8S             53
HETNAM     C8S (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo
HETNAM   2 C8S [3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyc
HETNAM   3 C8S lo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
FORMUL      C8S    C18 H29 N3 O3

RESIDUE   C8U     40
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  C18
CONECT      C22    3 C03  O23  O24
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C22  C02  C04
CONECT      C04    4 C03  C05  C12  H6
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C05  N07  C08
CONECT      N07    3 C02  C06  H9
CONECT      C08    4 C06  H10  H11  H12
CONECT      N09    3 C05  O10  O11
CONECT      O10    1 N09
CONECT      O11    1 N09
CONECT      C12    3 C13  C17  C04
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C18    4 C17  F19  F20  F21
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  H15  H16  H17
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C04
CONECT      H9     1 N07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
END   
HET    C8U             40
HETNAM     C8U methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluorometh
HETNAM   2 C8U yl)phenyl]-1,4-dihydropyridine-3-carboxylate
FORMUL      C8U    C16 H15 F3 N2 O4

RESIDUE   C8V     49
CONECT      OAF    1 SAZ
CONECT      SAZ    4 OAF  OAD  OAE  OAS
CONECT      OAD    2 SAZ  H24
CONECT      OAE    1 SAZ
CONECT      OAS    2 SAZ  NAR
CONECT      NAR    3 OAS  CAV  H1
CONECT      CAV    4 NAR  CAK  CAN  H2
CONECT      CAK    4 CAV  CB   H3   H4
CONECT      CB     4 CAK  CA   H5   H6
CONECT      CAN    4 CAV  N    H7   H8
CONECT      N      3 CAN  CAG  CA
CONECT      CAG    3 N    OAA  H9
CONECT      OAA    1 CAG
CONECT      CA     4 CB   N    C    H10
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    NAP  H11
CONECT      NAP    3 NAQ  CAT  H12
CONECT      CAT    3 NAP  OAB  CAW
CONECT      OAB    1 CAT
CONECT      CAW    4 CAT  CAJ  CAM  H13
CONECT      CAJ    4 CAW  CAH  H14  H15
CONECT      CAH    4 CAJ  CAI  H16  H17
CONECT      CAI    4 CAH  NAO  H18  H19
CONECT      NAO    3 CAI  CAM  H20
CONECT      CAM    4 CAW  NAO  H22  H23
CONECT      H1     1 NAR
CONECT      H2     1 CAV
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAG
CONECT      H10    1 CA
CONECT      H11    1 NAQ
CONECT      H12    1 NAP
CONECT      H13    1 CAW
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAI
CONECT      H19    1 CAI
CONECT      H20    1 NAO
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 OAD
END   
HET    C8V             49
HETSYN     C8V OPEN FORM -  Zidebactam
HETNAM     C8V (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(su
HETNAM   2 C8V lfooxy)amino]piperidine-2-carbohydrazide
FORMUL      C8V    C13 H23 N5 O7 S1

RESIDUE   C8W     50
CONECT      C1     4 C27  O2   H1   H2
CONECT      N6     3 C5   H3   H4
CONECT      C8     3 C9   N7   N10
CONECT      C9     3 C8   C11  C23
CONECT      C11    2 C9   N12
CONECT      C13    3 C14  S3   N10
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C4   N16
CONECT      C19    3 C20  C18  H5
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C17  H7
CONECT      C27    4 C1   C28  H8   H9
CONECT      O2     2 C1   C17
CONECT      S3     2 C13  C4
CONECT      C4     3 C15  S3   C5
CONECT      C5     3 N6   C4   O26
CONECT      N7     3 C8   H10  H11
CONECT      N10    2 C8   C13
CONECT      N12    1 C11
CONECT      N16    3 C15  H12  H13
CONECT      C17    3 C22  O2   C18
CONECT      C18    3 C19  C17  O24
CONECT      C23    3 C9   C14  C21
CONECT      O24    2 C18  C25
CONECT      C25    4 O24  H14  H15  H16
CONECT      O26    1 C5
CONECT      C28    4 C27  C29  H17  H18
CONECT      C29    3 C28  O30  O31
CONECT      O30    2 C29  H19
CONECT      O31    1 C29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N6
CONECT      H4     1 N6
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 N7
CONECT      H11    1 N7
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 O30
END   
HET    C8W             50
HETNAM     C8W 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,
HETNAM   2 C8W 3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
FORMUL      C8W    C20 H19 N5 O5 S1

RESIDUE   C8X     32
CONECT      C12    4 C11  O6   H1   H2
CONECT      C6     3 C5   C7   H3
CONECT      C11    4 C12  O5   H4   H5
CONECT      C5     3 C6   C4   H6
CONECT      C2     4 C1   O2   H7   H8
CONECT      C1     4 C2   O1   H9   H10
CONECT      C4     3 C5   C9   C3
CONECT      C10    3 C7   O4   O5
CONECT      C9     3 C4   C8   H11
CONECT      C3     3 C4   O2   O3
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C6   C10  C8
CONECT      O1     2 C1   H13
CONECT      O2     2 C2   C3
CONECT      O3     1 C3
CONECT      O4     1 C10
CONECT      O5     2 C11  C10
CONECT      O6     2 C12  H14
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C5
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 O1
CONECT      H14    1 O6
END   
HET    C8X             32
HETSYN     C8X bis(2-hydroxyethyl) terephthalate
HETNAM     C8X bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
FORMUL      C8X    C12 H14 O6

RESIDUE   C8Y     27
CONECT      OAE    1 SAP
CONECT      SAP    4 OAE  OAC  OAD  OAL
CONECT      OAC    1 SAP
CONECT      OAD    2 SAP  H11
CONECT      OAL    2 SAP  NAK
CONECT      NAK    3 OAL  CAN  H1
CONECT      CAN    4 NAK  CAI  CAJ  H2
CONECT      CAI    4 CAN  CAH  H3   H4
CONECT      CAH    4 CAI  CAM  H5   H6
CONECT      CAM    4 CAH  CAF  NAO  H7
CONECT      CAF    2 CAM  NAA
CONECT      NAA    1 CAF
CONECT      NAO    3 CAM  CAG  CAJ
CONECT      CAG    3 NAO  OAB  H8
CONECT      OAB    1 CAG
CONECT      CAJ    4 CAN  NAO  H9   H10
CONECT      H1     1 NAK
CONECT      H2     1 CAN
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAM
CONECT      H8     1 CAG
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 OAD
END   
HET    C8Y             27
HETSYN     C8Y open form - WCK 4234
HETNAM     C8Y (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbon
HETNAM   2 C8Y itrile
FORMUL      C8Y    C7 H11 N3 O5 S1

RESIDUE   C8Z     37
CONECT      C1     3 C2   N1   N3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   H1
CONECT      C7     4 C8   C6   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   C10  N2   H6
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C10  C14  H11
CONECT      C16    3 C5   C17  H12
CONECT      N1     3 C1   C4   H13
CONECT      C5     3 C2   C16  N2
CONECT      C4     3 C3   N1   H14
CONECT      N2     3 C9   C5   C6
CONECT      C6     4 C7   N2   H15  H16
CONECT      C17    3 C16  N3   H17
CONECT      N3     2 C1   C17
CONECT      H1     1 C3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 N1
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C17
END   
HET    C8Z             37
HETNAM     C8Z 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b
HETNAM   2 C8Z ]pyridine
FORMUL      C8Z    C17 H17 N3

RESIDUE   C90     59
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     3 C5   CC1  CC2
CONECT      C9     3 C10  CD1  CD2
CONECT      C10    2 C9   C11
CONECT      O1     2 CA1  CA2
CONECT      C11    2 C10  C12
CONECT      C12    3 C11  CE1  CE2
CONECT      C19    4 C18  C21  O20  H19
CONECT      C15    3 C16  CF1  CF
CONECT      C16    3 C15  O16  N17
CONECT      C18    4 C19  C22  N17  H18
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    3 C18  N23  O22
CONECT      CA1    4 O1   CB1 HA11 HA12
CONECT      CA2    4 O1   CB2 HA21 HA22
CONECT      CB1    4 CA1  N4  HB11 HB12
CONECT      CB2    4 CA2  N4  HB21 HB22
CONECT      N4     3 C5   CB1  CB2
CONECT      CC1    3 C6   CD1  HC1
CONECT      CC2    3 C6   CD2  HC2
CONECT      CD1    3 C9   CC1  HD1
CONECT      CD2    3 C9   CC2  HD2
CONECT      CE1    3 C12  CF1  HE1
CONECT      CE2    3 C12  CF   HE2
CONECT      CF1    3 C15  CE1  HF1
CONECT      CF     3 C15  CE2  HF
CONECT      O16    1 C16
CONECT      N17    3 C16  C18 HN17
CONECT      O20    2 C19 HO20
CONECT      N23    3 C22  O24 HN23
CONECT      O22    1 C22
CONECT      O24    2 N23 HO24
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HF1    1 CF1
CONECT      HF     1 CF
CONECT     HN17    1 N17
CONECT     HO20    1 O20
CONECT     HN23    1 N23
CONECT     HO24    1 O24
END   
HET    C90             59
HETNAM     C90 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-
HETNAM   2 C90 4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide
FORMUL      C90    C24 H27 N3 O5

RESIDUE   C91     47
CONECT      O      1 C13
CONECT      C13    3 O    N4   C17
CONECT      N4     3 C13  C4   H1
CONECT      C4     3 N4   C2   C12
CONECT      C2     3 C4   C5   H2
CONECT      C5     3 C2   C18  H3
CONECT      C18    3 C5   C25  C16
CONECT      C25    3 C18  C26  H4
CONECT      C26    3 C25  C27  H5
CONECT      C27    3 C26  C28  H6
CONECT      C28    3 C27  C16  H7
CONECT      C16    3 C18  C28  C12
CONECT      C12    3 C4   C16  H8
CONECT      C17    4 C13  N1   H9   H10
CONECT      N1     3 C17  C6   C10
CONECT      C6     3 N1   C37  N3
CONECT      C37    3 C6   C38  N42
CONECT      C38    3 C37  C39  H11
CONECT      C39    3 C38  C40  H12
CONECT      C40    3 C39  C41  H13
CONECT      C41    3 C40  N42  H14
CONECT      N42    2 C37  C41
CONECT      N3     2 C6   C11
CONECT      C11    3 N3   C10  C9
CONECT      C10    3 N1   C11  C1
CONECT      C1     3 C10  C3   H15
CONECT      C3     3 C1   C14  H16
CONECT      C14    3 C3   C9   H17
CONECT      C9     3 C11  C14  H18
CONECT      H1     1 N4
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C27
CONECT      H7     1 C28
CONECT      H8     1 C12
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C38
CONECT      H12    1 C39
CONECT      H13    1 C40
CONECT      H14    1 C41
CONECT      H15    1 C1
CONECT      H16    1 C3
CONECT      H17    1 C14
CONECT      H18    1 C9
END   
HET    C91             47
HETNAM     C91 N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol
HETNAM   2 C91 -1-yl]acetamide
FORMUL      C91    C24 H18 N4 O1

RESIDUE   C92     53
CONECT      C23    4 C24  C12  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C12  H26 H26A
CONECT      C12    4 C23  C26  C13  H12
CONECT      C13    4 C12  C11  H13 H13A
CONECT      C11    4 C13  N10  H11 H11A
CONECT      N10    3 C11  C8  HN10
CONECT      C8     3 N10  O9   C4
CONECT      O9     1 C8
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C14  C2
CONECT      C14    4 C7   H14 H14A H14B
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   O15  N16
CONECT      O15    1 C1
CONECT      N16    3 C1   C17 HN16
CONECT      C17    3 N16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  N27  N19
CONECT      N27    3 C20 HN27 HN2A
CONECT      N19    2 C20  C18
CONECT      C18    3 C17  N19  H18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN10    1 N10
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN16    1 N16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H18    1 C18
END   
HET    C92             53
HETNAM     C92 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methy
HETNAM   2 C92 l-benzene-1,3-dicarboxamide
FORMUL      C92    C21 H26 N4 O2

RESIDUE   C93     34
CONECT      O12    1 C10
CONECT      C10    3 O12  O11  C1
CONECT      O11    2 C10  H1
CONECT      C1     3 C10  C6   C2
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   N13
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   O9   O8
CONECT      O9     1 C7
CONECT      O8     2 C7   H5
CONECT      N13    3 C3   C18  C14
CONECT      C18    4 N13  C17  H6   H7
CONECT      C17    4 C18  C16  H8   H9
CONECT      C16    4 C17  O19  C15  H10
CONECT      O19    2 C16  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C14    4 N13  C15  H14  H15
CONECT      H1     1 O11
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 O8
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 O19
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
END   
HET    C93             34
HETSYN     C93 3-(4-hydroxypiperidine-1-yl) phthalic acid
HETNAM     C93 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic aci
HETNAM   2 C93 d
FORMUL      C93    C13 H15 N1 O5

RESIDUE   C94     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C24  C14
CONECT      C24    4 C15  F26  F27  F25
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      F25    1 C24
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C94             37
HETNAM     C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C94 YL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
FORMUL      C94    C15 H10 F3 N3 O4 S2

RESIDUE   C95     32
CONECT      O4     1 C19
CONECT      O3     2 C19  H3
CONECT      C16    3 C15  C17  C19
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C19    3 O4   O3   C16
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      H3     1 O3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      HA     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C95             32
HETNAM     C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C95 YL]FURAN-2-YL}BENZOIC ACID
FORMUL      C95    C15 H10 N2 O4 S1

RESIDUE   C96     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   C20
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      C20    4 C6  H201 H202 H203
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C96             37
HETNAM     C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)E
HETNAM   2 C96 THYL]-2-FURYL}BENZENESULFONAMIDE
FORMUL      C96    C15 H13 N3 O4 S2

RESIDUE   C97     42
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  S20
CONECT      C07    4 C03  C08 H072 H071
CONECT      C08    4 C07  N09 H081 H082
CONECT      C10    3 C13  N09  O12
CONECT      C11    4 C14  N09 H111 H112
CONECT      C13    4 C10  N15 H132 H131
CONECT      C14    3 C11  C16  O19
CONECT      C16    3 C14  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  O19 H181
CONECT      N09    3 C08  C10  C11
CONECT      N15    3 C13 H152 H151
CONECT      N23    3 S20 H232 H231
CONECT      O12    1 C10
CONECT      O19    2 C14  C18
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      S20    4 C06  N23  O21  O22
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H152    1 N15
CONECT     H151    1 N15
CONECT     H232    1 N23
CONECT     H231    1 N23
END   
HET    C97             42
HETNAM     C97 N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]gl
HETNAM   2 C97 ycinamide
FORMUL      C97    C15 H19 N3 O4 S1

RESIDUE   C98     60
CONECT      CL     1 C17
CONECT      C17    3 CL   C16  C18
CONECT      C16    3 C17  C19  C15
CONECT      C19    3 C16  C24  C20
CONECT      C24    3 C19  C23  H1
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C22  C20  H4
CONECT      C20    3 C19  C21  H5
CONECT      C15    3 C16  C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C18    3 C17  C13  H8
CONECT      C13    3 C14  C18  C12
CONECT      C12    4 C13  N2   H9   H10
CONECT      N2     3 C12  C11  H11
CONECT      C11    4 N2   C10  H13  H14
CONECT      C10    4 C11  C9   H15  H16
CONECT      C9     4 C10  N1   H17  H18
CONECT      N1     3 C9   C8   H19
CONECT      C8     3 N1   O3   C7
CONECT      O3     1 C8
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     3 C7   O2   N
CONECT      O2     1 C6
CONECT      N      3 C6   C5   H22
CONECT      C5     3 N    C4   C25
CONECT      C4     3 C5   C3   H23
CONECT      C3     3 C4   C2   H24
CONECT      C2     3 C3   C1   H25
CONECT      C25    3 C5   C1   H26
CONECT      C1     3 C2   C25  C
CONECT      C      3 C1   O1   O
CONECT      O1     2 C    H27
CONECT      O      1 C
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C18
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N2
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N1
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 N
CONECT      H23    1 C4
CONECT      H24    1 C3
CONECT      H25    1 C2
CONECT      H26    1 C25
CONECT      H27    1 O1
END   
HET    C98             60
HETNAM     C98 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]prop
HETNAM   2 C98 ylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
FORMUL      C98    C26 H26 Cl1 N3 O4

RESIDUE   C99     30
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  O1   N2   N3
CONECT      O1     2 C1   HO1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   O4
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      O4     1 CA2
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    C99             30
HETSYN     C99 CHROMOPHORE (THR-PHE-GLY)
HETNAM     C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5
HETNAM   2 C99 -DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID
FORMUL      C99    C8 H13 N3 O6

RESIDUE   C9A     70
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 N2   C6   H7   H7A
CONECT      C8     3 N5   C9   C30
CONECT      C9     3 C8   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  C29
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  C31
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C29
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      S25    4 C22  C26  O27  O28
CONECT      C26    4 S25  H26 H26A H26B
CONECT      O27    1 S25
CONECT      O28    1 S25
CONECT      C29    3 C12  N17  C30
CONECT      C30    3 C8   C29  H30
CONECT      C31    3 C15  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35  H34 H34A
CONECT      C35    3 C34  C36  C41
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37 CL39  C40
CONECT     CL39    1 C38
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    C9A             70
HETNAM     C9A 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4
HETNAM   2 C9A -(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-c
HETNAM   3 C9A arboxylate
FORMUL      C9A    C30 H29 Cl1 F1 N3 O5 S1

RESIDUE   C9B     37
CONECT      C1     3 C2   N1   N4
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   N2
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C7   C11  H5
CONECT      C13    4 C6   O1   H6   H7
CONECT      C14    4 C15  O1   H8   H9
CONECT      C15    4 C14  N2   H10  H11
CONECT      C16    3 C2   N3   H12
CONECT      N1     2 C1   C5
CONECT      C4     3 C3   C5   H13
CONECT      N2     3 C3   C15  C6
CONECT      N3     3 C16  N4   H14
CONECT      C5     3 N1   C4   H15
CONECT      C6     4 C7   C13  N2   H16
CONECT      N4     2 C1   N3
CONECT      O1     2 C13  C14
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C4
CONECT      H14    1 N3
CONECT      H15    1 C5
CONECT      H16    1 C6
END   
HET    C9B             37
HETNAM     C9B (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)m
HETNAM   2 C9B orpholine
FORMUL      C9B    C16 H16 N4 O1

RESIDUE   C9C     25
CONECT      C2     4 C1   O2   H1   H2
CONECT      C3     3 C4   O2   O3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C1     4 C2   O1   H6   H7
CONECT      O1     2 C1   H8
CONECT      O2     2 C2   C3
CONECT      O3     1 C3
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   O4   O5
CONECT      O4     2 C10  H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 O1
CONECT      H9     1 C9
CONECT      H12    1 O4
CONECT      O5     1 C10
END   
HET    C9C             25
HETSYN     C9C monohydroxyethyl terephthalate
HETNAM     C9C 4-(2-hydroxyethyloxycarbonyl)benzoic acid
FORMUL      C9C    C10 H10 O5

RESIDUE   C9D     46
CONECT      OAF    1 SAY
CONECT      SAY    4 OAF  OAD  OAE  OAR
CONECT      OAD    2 SAY  H22
CONECT      OAE    1 SAY
CONECT      OAR    2 SAY  NAQ
CONECT      NAQ    3 OAR  CAU  H1
CONECT      CAU    4 NAQ  CAJ  CAM  H2
CONECT      CAJ    4 CAU  CB   H3   H4
CONECT      CB     4 CAJ  CA   H5   H6
CONECT      CAM    4 CAU  N    H7   H8
CONECT      N      3 CAM  CAG  CA
CONECT      CAG    3 N    OAA  H9
CONECT      OAA    1 CAG
CONECT      CA     4 CB   N    C    H10
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      NAP    3 C    NAO  H11
CONECT      NAO    3 NAP  CAS  H12
CONECT      CAS    3 NAO  OAB  CAV
CONECT      OAB    1 CAS
CONECT      CAV    4 CAS  CAI  CAL  H13
CONECT      CAI    4 CAV  CAH  H14  H15
CONECT      CAH    4 CAI  NAN  H16  H17
CONECT      NAN    3 CAH  CAL  H18
CONECT      CAL    4 CAV  NAN  H20  H21
CONECT      H1     1 NAQ
CONECT      H2     1 CAU
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAG
CONECT      H10    1 CA
CONECT      H11    1 NAP
CONECT      H12    1 NAO
CONECT      H13    1 CAV
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 NAN
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 OAD
END   
HET    C9D             46
HETSYN     C9D open form - WCK 5153
HETNAM     C9D (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(s
HETNAM   2 C9D ulfooxy)amino]piperidine-2-carbohydrazide
FORMUL      C9D    C12 H21 N5 O7 S1

RESIDUE   C9E     24
CONECT      C1     3 C9   N1   N2
CONECT      C2     4 C3   H1   H2   H3
CONECT      C3     4 C2   O1   H4   H5
CONECT      C7     3 C9   C10  H6
CONECT      C8     3 C9   C6   C4
CONECT      C9     3 C1   C7   C8
CONECT      C10    3 C7   N2   H7
CONECT      N1     2 C1   C5
CONECT      N2     3 C1   C10  H8
CONECT      C5     3 N1   C6   H9
CONECT      C6     3 C8   C5   H10
CONECT      C4     3 C8   O2   O1
CONECT      O2     1 C4
CONECT      O1     2 C3   C4
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 N2
CONECT      H9     1 C5
CONECT      H10    1 C6
END   
HET    C9E             24
HETNAM     C9E Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
FORMUL      C9E    C10 H10 N2 O2

RESIDUE   C9F     55
CONECT      C10    3 C09  C11  H1
CONECT      C13    4 O12  H2   H3   H4
CONECT      C15    3 C08  C14  H5
CONECT      C20    4 C18  H6   H7   H8
CONECT      C21    3 C22  C05  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C04  C23  H11
CONECT      C26    4 C25  N27  H12  H13
CONECT      C28    4 N27  H14  H15  H16
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C16
CONECT      N03    3 C02  C04  C25
CONECT      C04    3 C24  N03  C05
CONECT      C05    3 C21  C04  S06
CONECT      S06    2 C05  C07
CONECT      C07    4 S06  C08  C16  H17
CONECT      C08    3 C15  C07  C09
CONECT      C09    3 C10  C08  H18
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C13  C11
CONECT      C14    3 C15  C11  H19
CONECT      C16    4 C02  C07  O17  H20
CONECT      O17    2 C16  C18
CONECT      C18    3 C20  O17  O19
CONECT      O19    1 C18
CONECT      C23    3 C22  C24  H21
CONECT      C25    4 C26  N03  H22  H23
CONECT      N27    3 C26  C28  C29
CONECT      C29    4 N27  H25  H26  H27
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C07
CONECT      H18    1 C09
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    C9F             55
HETNAM     C9F [(2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyp
HETNAM   2 C9F henyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3
HETNAM   3 C9F -yl] ethanoate
FORMUL      C9F    C22 H26 N2 O4 S1

RESIDUE   C9G     37
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   N4
CONECT      N1     3 C8   N2   C9
CONECT      C7     3 C6   C8   N3
CONECT      C8     3 N1   C7   H3
CONECT      N2     2 N1   N3
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  O
CONECT      N3     2 C7   N2
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C9   C13  H7
CONECT      C15    3 N4   C16  C3
CONECT      N4     2 C6   C15
CONECT      N      3 C    C1   C16
CONECT      C      4 N    H8   H9   H10
CONECT      O      2 C12  H11
CONECT      C1     3 N    C2   H12
CONECT      C16    3 C15  N    O1
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C15  C2
CONECT      O1     1 C16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 O
CONECT      H12    1 C1
CONECT      H13    1 C2
END   
HET    C9G             37
HETNAM     C9G 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-
HETNAM   2 C9G 1,7-naphthyridin-8(7H)-one
FORMUL      C9G    C17 H13 N5 O2

RESIDUE   C9H     24
CONECT      CAA    4 CAC  HAA HAAA HAAB
CONECT      CAB    3 NAG  NAI  HAB
CONECT      CAC    4 CAA  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  SAJ  HAF HAFA
CONECT      NAG    2 CAB  NAH
CONECT      NAH    3 NAG  CAK HNAH
CONECT      NAI    2 CAB  CAK
CONECT      SAJ    2 CAF  CAK
CONECT      CAK    3 NAH  NAI  SAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAH    1 NAH
END   
HET    C9H             24
HETNAM     C9H 5-(pentylsulfanyl)-1H-1,2,4-triazole
FORMUL      C9H    C7 H13 N3 S1

RESIDUE   C9I     54
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAG  NAC
CONECT      CAD    3 CAE  NAC  H2
CONECT      CAE    3 CAD  CAF  NAH
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    3 CAB  NAI  NAJ
CONECT      CAK    4 CAL  NAH  H4   H5
CONECT      CAL    4 CAK  CAP  OAM  H6
CONECT      CAN    3 NAH  OAM  OAO
CONECT      CAP    3 CAL  NAQ  OAT
CONECT      CAR    4 CAS  CAU  NAQ  H7
CONECT      CAS    3 CAR  CAW  CBA
CONECT      CAU    4 CAR  CAV  H8   H9
CONECT      CAV    4 CAU  H10  H11  H12
CONECT      CAW    3 CAS  CAX  CBB
CONECT      CAX    3 CAW  CAY  CBE
CONECT      CAY    3 CAX  CAZ  H13
CONECT      CAZ    3 CAY  CBA  H14
CONECT      CBA    3 CAS  CAZ  H15
CONECT      CBB    3 CAW  CBC  H16
CONECT      CBC    3 CBB  CBD  H17
CONECT      CBD    3 CBC  CBE  H18
CONECT      CBE    3 CAX  CBD  H19
CONECT      NAC    2 CAB  CAD
CONECT      NAH    3 CAE  CAK  CAN
CONECT      NAI    2 CAG  H20
CONECT      NAJ    3 CAG  H21  H22
CONECT      NAQ    3 CAP  CAR  H23
CONECT      OAM    2 CAL  CAN
CONECT      OAO    1 CAN
CONECT      OAT    1 CAP
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAR
CONECT      H8     1 CAU
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H13    1 CAY
CONECT      H14    1 CAZ
CONECT      H15    1 CBA
CONECT      H16    1 CBB
CONECT      H17    1 CBC
CONECT      H18    1 CBD
CONECT      H19    1 CBE
CONECT      H20    1 NAI
CONECT      H21    1 NAJ
CONECT      H22    1 NAJ
CONECT      H23    1 NAQ
END   
HET    C9I             54
HETNAM     C9I (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1
HETNAM   2 C9I -naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine
HETNAM   3 C9I -5-carboxamide
FORMUL      C9I    C23 H23 N5 O3

RESIDUE   C9J     37
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   N4
CONECT      N1     3 C8   N2   C9
CONECT      C7     3 C6   C8   N3
CONECT      C8     3 N1   C7   H3
CONECT      N2     2 N1   N3
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  O
CONECT      N3     2 C7   N2
CONECT      C13    3 C12  C14  F
CONECT      C14    3 C9   C13  H6
CONECT      C15    3 N4   C16  C3
CONECT      N4     2 C6   C15
CONECT      N      3 C    C1   C16
CONECT      C      4 N    H7   H8   H9
CONECT      O      2 C12  H10
CONECT      C1     3 N    C2   H11
CONECT      C16    3 C15  N    O1
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C15  C2
CONECT      F      1 C13
CONECT      O1     1 C16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 O
CONECT      H11    1 C1
CONECT      H12    1 C2
END   
HET    C9J             37
HETNAM     C9J 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-
HETNAM   2 C9J 7-methyl-1,7-naphthyridin-8(7H)-one
FORMUL      C9J    C17 H12 F1 N5 O2

RESIDUE   C9K     22
CONECT      C1     4 C2   N    C1B  H1
CONECT      C2     4 C1   N2   H22  H21
CONECT      C3     4 N2   C4   H31  H32
CONECT      N2     3 C2   C3   H2
CONECT      N      3 C1   H4   H5
CONECT      C1B    4 C1   HB3  HB2  HB1
CONECT      C4     4 C3   O    H41  H42
CONECT      O      2 C4   H
CONECT      H1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 N2
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      HB3    1 C1B
CONECT      HB2    1 C1B
CONECT      HB1    1 C1B
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 O
END   
HET    C9K             22
HETNAM     C9K 2-[[(2~{S})-2-azanylpropyl]amino]ethanol
FORMUL      C9K    C5 H14 N2 O1

RESIDUE   C9L     38
CONECT      C11    4 N10  H1   H2   H3
CONECT      C13    4 N12  C14  H4   H5
CONECT      C15    4 C16  C14  H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C16  N12  H10  H11
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    4 C01  C03  H15  H16
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  N05  N12
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  N07  N08
CONECT      N07    3 C06  H17  H18
CONECT      N08    2 C06  C09
CONECT      C09    3 C03  N08  N10
CONECT      N10    3 C11  C09  H19
CONECT      N12    3 C13  C17  C04
CONECT      C14    4 C13  C15  H20  H21
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C02
CONECT      H16    1 C02
CONECT      H17    1 N07
CONECT      H18    1 N07
CONECT      H19    1 N10
CONECT      H20    1 C14
CONECT      H21    1 C14
END   
HET    C9L             38
HETNAM     C9L 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diami
HETNAM   2 C9L ne
FORMUL      C9L    C12 H21 N5

RESIDUE   C9M     28
CONECT      C2     3 O12  C3   C1
CONECT      O12    2 C2   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     4 C8   O10  H6   H7
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  H8   H9   H10
CONECT      C6     3 C5   C1   H11
CONECT      C1     3 C2   C6   O13
CONECT      O13    2 C1   C14
CONECT      C14    4 O13  H12  H13  H14
CONECT      H1     1 O12
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C6
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
END   
HET    C9M             28
HETNAM     C9M 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
FORMUL      C9M    C11 H14 O3

RESIDUE   C9N     25
CONECT      C1     4 C2   N    C1B  H1
CONECT      C2     4 C1   N2   H2   H3
CONECT      C3     4 C4   N2   H31  H32
CONECT      C4     4 C3   O    H42  H4
CONECT      N2     3 C2   C3   CN
CONECT      N      3 C1   H5   H6
CONECT      C1B    4 C1   HB3  HB2  HB1
CONECT      CN     4 N2   HN2  HN1  HN3
CONECT      O      2 C4   H
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      HB3    1 C1B
CONECT      HB2    1 C1B
CONECT      HB1    1 C1B
CONECT      HN2    1 CN
CONECT      HN1    1 CN
CONECT      HN3    1 CN
CONECT      H      1 O
CONECT      H42    1 C4
CONECT      H4     1 C4
END   
HET    C9N             25
HETNAM     C9N 2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol
FORMUL      C9N    C6 H16 N2 O1

RESIDUE   C9O     49
CONECT      C10    3 C09  F11  C12
CONECT      C15    3 C14  C16  N27
CONECT      C17    3 C16  C18  H1
CONECT      C22    3 C18  N21  O23
CONECT      C24    4 O23  H2   H3   H4
CONECT      C26    3 C16  N25  H5
CONECT      BR1    1 C02
CONECT      C02    3 BR1  C03  C35
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  S05  C33
CONECT      S05    4 C04  N06  O31  O32
CONECT      N06    3 S05  C07  H7
CONECT      C07    3 N06  C08  C29
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      F11    1 C10
CONECT      C12    3 C10  N13  C29
CONECT      N13    3 C12  C14  N28
CONECT      C14    3 C15  N13  H10
CONECT      C16    3 C15  C17  C26
CONECT      C18    3 C17  C22  C19
CONECT      C19    3 C18  N20  N25
CONECT      N20    3 C19  N21  H11
CONECT      N21    2 C22  N20
CONECT      O23    2 C22  C24
CONECT      N25    2 C26  C19
CONECT      N27    2 C15  N28
CONECT      N28    2 N13  N27
CONECT      C29    3 C07  C12  F30
CONECT      F30    1 C29
CONECT      O31    1 S05
CONECT      O32    1 S05
CONECT      C33    3 C04  C34  H12
CONECT      C34    3 C33  C35  H13
CONECT      C35    3 C02  C34  H14
CONECT      H1     1 C17
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C03
CONECT      H7     1 N06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C14
CONECT      H11    1 N20
CONECT      H12    1 C33
CONECT      H13    1 C34
CONECT      H14    1 C35
END   
HET    C9O             49
HETNAM     C9O ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo
HETNAM   2 C9O [3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-broma
HETNAM   3 C9O nyl-benzenesulfonamide
FORMUL      C9O    C21 H14 Br1 F2 N7 O3 S1

RESIDUE   C9P     44
CONECT      C1     3 C2   C6   B
CONECT      N1     3 C3   S1   HN1
CONECT      C16    3 C15  C11  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C8     3 C9   C7   S2
CONECT      C9     3 C8   C10  H9
CONECT      O1     2 B    HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   C4
CONECT      C4     3 C3   C5   C01
CONECT      O4     1 S1
CONECT      C10    3 C9   S1   S3
CONECT      C5     3 C4   C6   H5
CONECT      O5     1 S2
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S3   H7
CONECT      O3     1 S1
CONECT      C01    3 C4   O01  O02
CONECT      O01    1 C01
CONECT      S1     4 N1   O4   C10  O3
CONECT      O02    2 C01 HO02
CONECT      O2     2 B    HO2
CONECT      S2     4 C8   O5   O6   C11
CONECT      S3     2 C10  C7
CONECT      O6     1 S2
CONECT      C11    3 C16  C12  S2
CONECT      B      3 C1   O1   O2
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HO02    1 O02
CONECT      HO2    1 O2
END   
HET    C9P             44
HETSYN     C9P 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBO
HETSYN   2 C9P XY-PHENYLBORONIC ACID
HETNAM     C9P 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-
HETNAM   2 C9P yl]sulfonyl}amino)benzoic acid
FORMUL      C9P    C17 H14 B1 N1 O8 S3

RESIDUE   C9Q     35
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C9   C4
CONECT      C7     4 C8   N1   H2   H3
CONECT      C8     4 C7   H4   H5   H6
CONECT      C9     3 C3   N2   N3
CONECT      C10    3 C1   N3   H7
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   N2
CONECT      CL1    1 C13
CONECT      C6     3 C5   O1   N1
CONECT      O1     1 C6
CONECT      N2     3 C9   C5   H13
CONECT      N1     3 C7   C6   H14
CONECT      N3     2 C9   C10
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C4
CONECT      H13    1 N2
CONECT      H14    1 N1
END   
HET    C9Q             35
HETNAM     C9Q 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyrid
HETNAM   2 C9Q ine-2-carboxamide
FORMUL      C9Q    C16 H14 Cl1 N3 O1

RESIDUE   C9R     55
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  H2
CONECT      C20    3 C22  C19  F21
CONECT      C22    3 C20  C02  N23
CONECT      C26    3 C27  C38  N25
CONECT      C28    3 C27  C29  H3
CONECT      C02    3 C22  C03  F01
CONECT      C03    3 C02  C18  N04
CONECT      C06    3 C07  C11  S05
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C06  C12
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C13  C15  H8
CONECT      C18    3 C03  C19  H9
CONECT      C19    3 C20  C18  H10
CONECT      C27    3 C26  C28  C37
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  N31  N36
CONECT      C33    3 C29  N32  O34
CONECT      C35    4 O34  H11  H12  H13
CONECT      C37    3 C27  N36  H14
CONECT      C38    3 C26  N23  H15
CONECT      F01    1 C02
CONECT      F21    1 C20
CONECT      N04    3 C03  S05  H16
CONECT      N23    3 C22  C38  N24
CONECT      N24    2 N23  N25
CONECT      N25    2 C26  N24
CONECT      N31    3 C30  N32  H17
CONECT      N32    2 C33  N31
CONECT      N36    2 C30  C37
CONECT      O16    1 S05
CONECT      O17    1 S05
CONECT      O34    2 C33  C35
CONECT      S05    4 C06  N04  O16  O17
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C28
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C35
CONECT      H14    1 C37
CONECT      H15    1 C38
CONECT      H16    1 N04
CONECT      H17    1 N31
END   
HET    C9R             55
HETNAM     C9R ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo
HETNAM   2 C9R [3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthal
HETNAM   3 C9R ene-1-sulfonamide
FORMUL      C9R    C25 H17 F2 N7 O3 S1

RESIDUE   C9T     29
CONECT      C1     4 C2   H11  H13  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C7B  C    H7
CONECT      C7B    4 C7   HB2  HB1  HB3
CONECT      C      3 C7   O    O1
CONECT      O      1 C
CONECT      H11    1 C1
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HB2    1 C7B
CONECT      HB1    1 C7B
CONECT      HB3    1 C7B
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    C9T             29
HETNAM     C9T (2~{R})-2-methyloctanoic acid
FORMUL      C9T    C9 H18 O2

RESIDUE   C9U     58
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  H4   H5
CONECT      N03    3 C02  C04  N07
CONECT      C04    3 N03  C05  H6
CONECT      C05    3 C04  C06  C14
CONECT      C06    3 C05  N07  C08
CONECT      N07    2 N03  C06
CONECT      C08    3 C06  C09  C13
CONECT      C09    3 C08  N10  H7
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C08  C12  H10
CONECT      C14    3 C05  N15  C32
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N30
CONECT      N17    3 C16  C18  H11
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C18  C22  H15
CONECT      N24    3 C21  C25  C29
CONECT      C25    4 N24  C26  H16  H17
CONECT      C26    4 C25  N27  H18  H19
CONECT      N27    3 C26  C28  H20
CONECT      C28    4 N27  C29  H22  H23
CONECT      C29    4 N24  C28  H24  H25
CONECT      N30    2 C16  C31
CONECT      C31    3 N30  C32  H26
CONECT      C32    3 C14  C31  H27
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C04
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N17
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 N27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C31
CONECT      H27    1 C32
END   
HET    C9U             58
HETNAM     C9U 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperaz
HETNAM   2 C9U in-1-ylphenyl)pyrimidin-2-amine
FORMUL      C9U    C24 H26 N8

RESIDUE   C9V    246
CONECT      CA2    3 CA3  CA4  CA1
CONECT      OA5    2 C23  CA6
CONECT      CA3    4 CA2  H1   H2   H3
CONECT      CA4    3 CA2  C87  N98
CONECT      OA7    1 CA6
CONECT      C18    4 C19  H4   H5   H6
CONECT      C19    3 C18  O20  O21
CONECT      C22    4 C23  O21  H7   H8
CONECT      C23    4 OA5  C22  C24  H9
CONECT      C24    4 C23  O25  H10  H11
CONECT      CA6    3 OA5  OA7  CA8
CONECT      C31    4 C32  C30  O81  H12
CONECT      C32    4 C31  O33  H13  H14
CONECT      C38    4 C39  O37  H15  H16
CONECT      C39    4 C38  C40  O61  H17
CONECT      C40    4 C39  O41  H18  H19
CONECT      C42    3 C44  O41  O43
CONECT      C44    4 C42  C45  H20  H21
CONECT      C45    4 C44  C46  H22  H23
CONECT      C46    4 C45  C47  H24  H25
CONECT      C47    4 C46  C48  H26  H27
CONECT      C51    3 C52  C50  H28
CONECT      C52    3 C51  C53  H29
CONECT      C53    4 C52  C54  H30  H31
CONECT      C54    4 C53  C55  H32  H33
CONECT      C55    4 C54  C56  H34  H35
CONECT      C56    4 C55  C57  H36  H37
CONECT      C57    4 C56  C58  H38  H39
CONECT      C58    4 C57  C59  H40  H41
CONECT      C59    4 C58  C60  H42  H43
CONECT      C60    4 C59  H44  H45  H46
CONECT      C62    3 C64  O61  O63
CONECT      C64    4 C62  C65  H47  H48
CONECT      C65    4 C64  C66  H49  H50
CONECT      C66    4 C65  C67  H51  H52
CONECT      C67    4 C66  C68  H53  H54
CONECT      C71    3 C72  C70  H55
CONECT      C72    3 C71  C73  H56
CONECT      C73    4 C72  C74  H57  H58
CONECT      C74    4 C73  C75  H59  H60
CONECT      C75    4 C74  C76  H61  H62
CONECT      C76    4 C75  C77  H63  H64
CONECT      C77    4 C76  C78  H65  H66
CONECT      C78    4 C77  C79  H67  H68
CONECT      C79    4 C78  C80  H69  H70
CONECT      C80    4 C79  H71  H72  H73
CONECT      C82    3 C84  O81  O83
CONECT      C84    4 C82  C85  H74  H75
CONECT      C85    4 C84  C86  H76  H77
CONECT      C86    4 C85  C87  H78  H79
CONECT      C87    3 CA4  C86  C88
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      O25    2 C24  P26
CONECT      P26    4 O25  O27  O28  O29
CONECT      O27    2 P26  H81
CONECT      O28    1 P26
CONECT      O29    2 P26  C30
CONECT      C30    4 C31  O29  H82  H83
CONECT      O33    2 C32  P34
CONECT      P34    4 O33  O35  O36  O37
CONECT      O35    2 P34  H84
CONECT      O36    1 P34
CONECT      O37    2 C38  P34
CONECT      O41    2 C40  C42
CONECT      O43    1 C42
CONECT      C48    4 C47  C49  H85  H86
CONECT      C49    4 C48  C50  H87  H88
CONECT      C50    4 C51  C49  H89  H90
CONECT      O61    2 C39  C62
CONECT      O63    1 C62
CONECT      C68    4 C67  C69  H91  H92
CONECT      C69    4 C68  C70  H93  H94
CONECT      C70    4 C71  C69  H95  H96
CONECT      O81    2 C31  C82
CONECT      O83    1 C82
CONECT      C88    3 C87  C89  N94
CONECT      C89    3 C88  C90  C91
CONECT      C90    4 C89  H97  H98  H99
CONECT      C91    3 C89  C92 H100
CONECT      C92    3 C91  C93  N94
CONECT      C93    4 C92 H101 H102 H103
CONECT      N94    3 C88  C92  B95
CONECT      B95    4 N94  F96  F97  N98
CONECT      F96    1 B95
CONECT      F97    1 B95
CONECT      N98    3 CA4  B95  C99
CONECT      C99    3 N98  CA0  CA1
CONECT      CA0    4 C99 H104 H105 H106
CONECT      CA1    3 CA2  C99 H107
CONECT      CA8    4 CA6  CA9 H108 H109
CONECT      CA9    4 CA8  CAA H110 H111
CONECT      CAA    4 CA9  CAB H112 H113
CONECT      CAB    4 CAA  CAC H114 H115
CONECT      CAC    4 CAB  CAD H116 H117
CONECT      CAD    4 CAC  CAE H118 H119
CONECT      CAE    4 CAD  CAF H120 H121
CONECT      CAF    3 CAE  CAG H122
CONECT      CAG    3 CAF  CAH H123
CONECT      CAH    4 CAG  CAI H124  H80
CONECT      CAI    4 CAH  CAJ H125 H126
CONECT      CAJ    4 CAI  CAK H128 H127
CONECT      CAK    4 CAJ  CAL H129 H136
CONECT      CAL    4 CAK  CAM H137 H130
CONECT      CAM    4 CAL  CAN H131 H138
CONECT      CAN    4 CAM  CAO H135 H132
CONECT      CAO    4 CAN H134 H133 H139
CONECT      H1     1 CA3
CONECT      H2     1 CA3
CONECT      H3     1 CA3
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C39
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C44
CONECT      H21    1 C44
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C47
CONECT      H27    1 C47
CONECT      H28    1 C51
CONECT      H29    1 C52
CONECT      H30    1 C53
CONECT      H31    1 C53
CONECT      H32    1 C54
CONECT      H33    1 C54
CONECT      H34    1 C55
CONECT      H35    1 C55
CONECT      H36    1 C56
CONECT      H37    1 C56
CONECT      H38    1 C57
CONECT      H39    1 C57
CONECT      H40    1 C58
CONECT      H41    1 C58
CONECT      H42    1 C59
CONECT      H43    1 C59
CONECT      H44    1 C60
CONECT      H45    1 C60
CONECT      H46    1 C60
CONECT      H47    1 C64
CONECT      H48    1 C64
CONECT      H49    1 C65
CONECT      H50    1 C65
CONECT      H51    1 C66
CONECT      H52    1 C66
CONECT      H53    1 C67
CONECT      H54    1 C67
CONECT      H55    1 C71
CONECT      H56    1 C72
CONECT      H57    1 C73
CONECT      H58    1 C73
CONECT      H59    1 C74
CONECT      H60    1 C74
CONECT      H61    1 C75
CONECT      H62    1 C75
CONECT      H63    1 C76
CONECT      H64    1 C76
CONECT      H65    1 C77
CONECT      H66    1 C77
CONECT      H67    1 C78
CONECT      H68    1 C78
CONECT      H69    1 C79
CONECT      H70    1 C79
CONECT      H71    1 C80
CONECT      H72    1 C80
CONECT      H73    1 C80
CONECT      H74    1 C84
CONECT      H75    1 C84
CONECT      H76    1 C85
CONECT      H77    1 C85
CONECT      H78    1 C86
CONECT      H79    1 C86
xxCONECT      H81    1 O27
CONECT      H82    1 C30
CONECT      H83    1 C30
xxCONECT      H84    1 O35
CONECT      H85    1 C48
CONECT      H86    1 C48
CONECT      H87    1 C49
CONECT      H88    1 C49
CONECT      H89    1 C50
CONECT      H90    1 C50
CONECT      H91    1 C68
CONECT      H92    1 C68
CONECT      H93    1 C69
CONECT      H94    1 C69
CONECT      H95    1 C70
CONECT      H96    1 C70
CONECT      H97    1 C90
CONECT      H98    1 C90
CONECT      H99    1 C90
CONECT     H100    1 C91
CONECT     H101    1 C93
CONECT     H102    1 C93
CONECT     H103    1 C93
CONECT     H104    1 CA0
CONECT     H105    1 CA0
CONECT     H106    1 CA0
CONECT     H107    1 CA1
CONECT     H108    1 CA8
CONECT     H109    1 CA8
CONECT     H110    1 CA9
CONECT     H111    1 CA9
CONECT     H112    1 CAA
CONECT     H113    1 CAA
CONECT     H114    1 CAB
CONECT     H115    1 CAB
CONECT     H116    1 CAC
CONECT     H117    1 CAC
CONECT     H118    1 CAD
CONECT     H119    1 CAD
CONECT     H120    1 CAE
CONECT     H121    1 CAE
CONECT     H122    1 CAF
CONECT     H123    1 CAG
CONECT     H124    1 CAH
CONECT      H80    1 CAH
CONECT     H125    1 CAI
CONECT     H126    1 CAI
CONECT     H128    1 CAJ
CONECT     H127    1 CAJ
CONECT     H129    1 CAK
CONECT     H136    1 CAK
CONECT     H137    1 CAL
CONECT     H130    1 CAL
CONECT     H131    1 CAM
CONECT     H138    1 CAM
CONECT     H135    1 CAN
CONECT     H132    1 CAN
CONECT     H134    1 CAO
CONECT     H133    1 CAO
CONECT     H139    1 CAO
END   
HET    C9V            246
HETNAM     C9V [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-
HETNAM   2 C9V dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrr
HETNAM   3 C9V ol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(
HETNAM   4 C9V 9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pe
HETNAM   5 C9V ntaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-e
HETNAM   6 C9V n-1-yl (9E)-octadec-9-enoatato](difluoro)boron
FORMUL      C9V    C82 H139 B1 F2 N2 O18 P2

RESIDUE   C9W     55
CONECT      C5     3 C1   C11  N6
CONECT      C8     3 N6   C9   S28
CONECT      C1     4 C5   H11  H12  H13
CONECT      C15    4 C18  N14  H16  H17
CONECT      C11    3 C5   C9   C12
CONECT      C19    4 C18  H20  H21  H22
CONECT      C18    4 C15  C19  C23  C26
CONECT      C23    4 C18  N14  H24  H25
CONECT      C26    2 C18  N27
CONECT      C      3 C03  C41  H
CONECT      C01    3 C02  C42  H04
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C    C02  F
CONECT      N6     3 C5   C8   H7
CONECT      C9     3 C8   C11  H10
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C23  C12
CONECT      N27    1 C26
CONECT      S28    4 C8   O29  O30  N31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      N31    3 S28  C33  H1
CONECT      C33    4 N31  C35  C43  H33
CONECT      C35    4 C33  O38  H51  H52
CONECT      O38    2 C35  C41
CONECT      C41    3 C    O38  C42
CONECT      C42    3 C01  C41  C43
CONECT      C43    4 C33  C42  O45  H44
CONECT      O45    2 C43  H45
CONECT      CL     4 C02  H2   H3   H4
CONECT      F      1 C03
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H      1 C
CONECT      H04    1 C01
CONECT      H7     1 N6
CONECT      H10    1 C9
CONECT      H1     1 N31
CONECT      H33    1 C33
CONECT      H51    1 C35
CONECT      H52    1 C35
CONECT      H44    1 C43
CONECT      H45    1 O45
CONECT      H2     1 CL
CONECT      H3     1 CL
CONECT      H4     1 CL
END   
HET    C9W             55
HETNAM     C9W 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-f
HETNAM   2 C9W luoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-
HETNAM   3 C9W yl]-5-methyl-1H-pyrrole-2-sulfonamide
FORMUL      C9W    C21 H23 F1 N4 O5 S1

RESIDUE   C9X     83
CONECT      C12    4 C13  O11  H1   H2
CONECT      C36    3 C35  C37  H3
CONECT      C35    3 C36  C34  H4
CONECT      C34    3 C35  C33  C39
CONECT      C33    4 C34  N32  H5   H6
CONECT      C31    4 C30  N32  H7   H8
CONECT      C30    4 C31  O29  H9   H10
CONECT      O28    1 C27
CONECT      C27    3 O28  C06  O29
CONECT      O26    1 N24
CONECT      O25    1 N24
CONECT      C23    3 C22  C18  H11
CONECT      C22    3 C23  C21  N24
CONECT      C21    3 C22  C20  H12
CONECT      C20    3 C21  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      C18    3 C23  C19  C07
CONECT      C16    4 C13  O17  H15  H16
CONECT      C15    4 C13  H17  H18  H19
CONECT      C13    4 C12  C16  C15  C14
CONECT      C01    4 C02  H20  H21  H22
CONECT      C02    3 C01  N03  C08
CONECT      N03    3 C02  C04  H24
CONECT      C04    3 N03  C05  C06
CONECT      C05    4 C04  H25  H26  H27
CONECT      C06    3 C27  C04  C07
CONECT      C07    4 C18  C06  C08  H28
CONECT      C08    3 C02  C07  P09
CONECT      P09    4 C08  O10  O11  O17
CONECT      O10    1 P09
CONECT      O11    2 C12  P09
CONECT      C14    4 C13  H30  H31  H32
CONECT      O17    2 C16  P09
CONECT      N24    3 O26  O25  C22
CONECT      O29    2 C30  C27
CONECT      N32    3 C33  C31  C40
CONECT      C37    3 C36  C38  H33
CONECT      C38    3 C37  C39  H34
CONECT      C39    3 C34  C38  H35
CONECT      C40    3 N32  C41  C45
CONECT      C41    3 C40  C42  H36
CONECT      C42    3 C41  C43  H37
CONECT      C43    3 C42  C44  H38
CONECT      C44    3 C43  C45  H39
CONECT      C45    3 C40  C44  H40
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C36
CONECT      H4     1 C35
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C23
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C01
CONECT      H21    1 C01
CONECT      H22    1 C01
CONECT      H24    1 N03
CONECT      H25    1 C05
CONECT      H26    1 C05
CONECT      H27    1 C05
CONECT      H28    1 C07
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C41
CONECT      H37    1 C42
CONECT      H38    1 C43
CONECT      H39    1 C44
CONECT      H40    1 C45
END   
HET    C9X             83
HETNAM     C9X 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dime
HETNAM   2 C9X thyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-
HETNAM   3 C9X 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-ca
HETNAM   4 C9X rboxylate
FORMUL      C9X    C34 H38 N3 O7 P1

RESIDUE   C9Y     40
CONECT      O3     1 C17
CONECT      C4     3 C5   C16  C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      N1     3 N2   C9   C10
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   N3
CONECT      N2     2 N1   N3
CONECT      C9     3 N1   C8   H3
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      N3     2 C8   N2
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  F
CONECT      C15    3 C10  C14  H6
CONECT      N4     2 C7   C16
CONECT      N      3 C1   C17  C2
CONECT      C      3 C1   O1   O2
CONECT      C1     4 N    C    H10  H11
CONECT      C16    3 C4   N4   C17
CONECT      C17    3 O3   N    C16
CONECT      C2     3 N    C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      F      1 C14
CONECT      O4     2 C13  H14
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 O4
CONECT      O1     2 C    H7
CONECT      O2     1 C
CONECT      H7     1 O1
END   
HET    C9Y             40
HETNAM     C9Y {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 C9Y -8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
FORMUL      C9Y    C18 H12 F1 N5 O4

RESIDUE   C9Z     80
CONECT      C13    4 C01  C12  O14 H131
CONECT      C15    3 C09  N17  O16
CONECT      C20    3 C21  N19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C24  C23
CONECT      C24    3 C22  C28  C25
CONECT      C28    3 C24  C29  N27
CONECT      C01    4 C13  C03  O02 H011
CONECT      C03    4 C01  N04 H031 H032
CONECT      C05    4 C06  N04 H052 H051
CONECT      C06    3 C05  C07  N10
CONECT      C07    3 C06  C08  C39
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C15  C08  N10
CONECT      C11    4 C12  N10 H112 H111
CONECT      C12    4 C13  C11  N04 H121
CONECT      C18    3 C23  N17  N19
CONECT      C23    3 C22  C18 H231
CONECT      C25    3 C24  C36  O26
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C34  F33
CONECT      C34    3 C32  C35 H341
CONECT      C35    3 C29  C34 H351
CONECT      C36    4 C25  C37  C38 H361
CONECT      C37    4 C36 H373 H372 H371
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    3 C07  C40  C46
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C41  C45  O43
CONECT      C44    4 O43 H441 H442 H443
CONECT      C45    3 C42  C46 H451
CONECT      C46    3 C39  C45 H461
CONECT      F33    1 C32
CONECT      N04    3 C03  C05  C12
CONECT      N10    3 C06  C09  C11
CONECT      N17    3 C15  C18 H171
CONECT      N19    2 C20  C18
CONECT      N27    2 C28  O26
CONECT      O02    2 C01 H021
CONECT      O14    2 C13 H141
CONECT      O16    1 C15
CONECT      O26    2 C25  N27
CONECT      O43    2 C42  C44
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H231    1 C23
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H461    1 C46
CONECT     H171    1 N17
CONECT     H021    1 O02
CONECT     H141    1 O14
END   
HET    C9Z             80
HETNAM     C9Z (9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-pro
HETNAM   2 C9Z pan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphen
HETNAM   3 C9Z yl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}
HETNAM   4 C9Z ]dodeca-3,5-diene-6-carboxamide
FORMUL      C9Z    C35 H34 F1 N5 O5

RESIDUE    CA      1
END   
HET    CA               1
HETNAM     CA  CALCIUM ION
FORMUL      CA     Ca1 2+

RESIDUE   CA0     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      CB     3 O1B  N2B  O3A
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 CB
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      N2B    3 CB  HN2B HN2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   CB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HN2B    1 N2B
CONECT     HN2A    1 N2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    CA0             41
HETNAM     CA0 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
FORMUL      CA0    C11 H15 N6 O8 P1

RESIDUE   CA1     17
CONECT      CX5    4 CX6  H1  HX51 HX52
CONECT      CX6    4 CX5  CX7  H2   H3
CONECT      CX7    3 CX6  OX8  OX9
CONECT      OX8    1 CX7
CONECT      OX9    2 CX7  CJ1
CONECT      CJ1    4 OX9  CJ2  H4   H5
CONECT      CJ2    4 CJ1  H6   H7   H8
CONECT      H1     1 CX5
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT      H2     1 CX6
CONECT      H3     1 CX6
CONECT      H4     1 CJ1
CONECT      H5     1 CJ1
CONECT      H6     1 CJ2
CONECT      H7     1 CJ2
CONECT      H8     1 CJ2
END   
HET    CA1             17
HETNAM     CA1 ETHYL PROPIONATE
FORMUL      CA1    C5 H10 O2

RESIDUE   CA2     44
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C1
CONECT      O1     2 C7   H1
CONECT      C1     4 C7   O3   C2   C6
CONECT      O3     2 C1   H3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C8   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HC
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C8     4 C3   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HA     1 C3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      HC     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    CA2             44
HETSYN     CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARB
HETSYN   2 CA2 OXYLIC ACID
HETNAM     CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLO
HETNAM   2 CA2 HEXANECARBOXYLIC ACID
FORMUL      CA2    C16 H22 O6

RESIDUE   CA3    120
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CT2    4 CT3  CT1 HT21 HT22
CONECT      CT3    3 CT2  CT4  CT6
CONECT      CT4    3 CT3  CT5  C11
CONECT      CT5    3 CT4  NT6  CT7
CONECT      C11    3 CT4  CT9 HT10
CONECT      CT6    3 CT3  NT6  HT6
CONECT      NT6    3 CT5  CT6 HNT6
CONECT      CT7    3 CT5  CT8  HT7
CONECT      CT9    3 C11  CT8  HT9
CONECT      CT8    3 CT7  CT9  HT8
CONECT      CA1    4 S    CA3 HA11 HA12
CONECT      CA2    3 OA2  NT1  CA5
CONECT      OA2    1 CA2
CONECT      NT1    3 CA2  CT1  HT1
CONECT      CT1    4 CT2  NT1 HT11 HT12
CONECT      CA3    4 CA1  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA2  CA4 HA51 HA52
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT      HP7    1 CP7
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT10    1 C11
CONECT      HT6    1 CT6
CONECT     HNT6    1 NT6
CONECT      HT7    1 CT7
CONECT      HT9    1 CT9
CONECT      HT8    1 CT8
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HT1    1 NT1
CONECT     HT11    1 CT1
CONECT     HT12    1 CT1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
END   
HET    CA3            120
HETNAM     CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE
FORMUL      CA3    C36 H54 N9 O17 P3 S1

RESIDUE   CA4     58
CONECT      C4     3 C5   C3   H4
CONECT      C14    4 C8   C13  C15  H14
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   CL6
CONECT      C11    4 C9   C12 H111 H112
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C11  C8   C10  H9
CONECT      C10    4 C5   C9   C19  C1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C14  C12  C18  C17
CONECT      C3     3 C4   C2   O3
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C22  C2   H1
CONECT      C22    4 C1   C2  H221 H222
CONECT      C2     4 C3   C1   C22  H2
CONECT      O3     1 C3
CONECT      CL6    1 C6
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20 H211 H212 H213
CONECT      O20    1 C20
CONECT      O17    2 C17  C23
CONECT      C23    3 O17  C24  O23
CONECT      C24    4 C23 H241 H242 H243
CONECT      O23    1 C23
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H1     1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    CA4             58
HETNAM     CA4 CYPROTERONE ACETATE
FORMUL      CA4    C24 H29 Cl1 O4

RESIDUE   CA5    111
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HCA1 HCA2 HCA3
CONECT      CPB    4 CP8 HCB1 HCB2 HCB3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CT2    4 CT3  CT1 HT21 HT22
CONECT      CT3    3 CT2  CT4  CT6
CONECT      CT4    3 CT3  CT5  C11
CONECT      CT5    3 CT4  NT6  CT7
CONECT      C11    3 CT4  CT9 HT10
CONECT      CT6    3 CT3  NT6  HT6
CONECT      NT6    3 CT5  CT6 HNT6
CONECT      CT7    3 CT5  CT8  HT7
CONECT      CT9    3 C11  CT8  BR
CONECT      CT8    3 CT7  CT9  HT8
CONECT      CA1    4 S    CA2 HA11 HA12
CONECT      CA2    3 CA1  OA2  NT1
CONECT      OA2    1 CA2
CONECT      NT1    3 CA2  CT1  HT1
CONECT      CT1    4 CT2  NT1 HT11 HT12
CONECT      BR     1 CT9
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HCA1    1 CPA
CONECT     HCA2    1 CPA
CONECT     HCA3    1 CPA
CONECT     HCB1    1 CPB
CONECT     HCB2    1 CPB
CONECT     HCB3    1 CPB
CONECT      HP7    1 CP7
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT10    1 C11
CONECT      HT6    1 CT6
CONECT     HNT6    1 NT6
CONECT      HT7    1 CT7
CONECT      HT8    1 CT8
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HT1    1 NT1
CONECT     HT11    1 CT1
CONECT     HT12    1 CT1
END   
HET    CA5            111
HETNAM     CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE
FORMUL      CA5    C33 H47 Br1 N9 O17 P3 S1

RESIDUE   CA6     95
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PAR
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAX
CONECT      PAR    4 O3'  OAS  OAT  OAU
CONECT      OAS    2 PAR HOAS
CONECT      OAT    2 PAR HOAT
CONECT      OAU    1 PAR
CONECT      PAX    4 O5'  OAY  OBN  OBP
CONECT      OAY    2 PAX  PAZ
CONECT      PAZ    4 OAY  OBA  OBM  OBO
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBQ  CBR
CONECT      CBD    4 CBC  CBE  OBY  HBD
CONECT      CBE    3 CBD  NBF  OBS
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    4 NBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    3 CBH  NBJ  OBT
CONECT      NBJ    3 CBI  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBU  HBL HBLA
CONECT      OBM    1 PAZ
CONECT      OBN    1 PAX
CONECT      OBO    2 PAZ HOBO
CONECT      OBP    2 PAX HOBP
CONECT      CBQ    4 CBC  HBQ HBQA HBQB
CONECT      CBR    4 CBC  HBR HBRA HBRB
CONECT      OBS    1 CBE
CONECT      OBT    1 CBI
CONECT      CBU    4 CBL  CBV  HBU HBUA
CONECT      CBV    4 CBU  SBW  HBV HBVA
CONECT      SBW    4 CBV  CBX  OBZ  OCA
CONECT      CBX    4 SBW  HBX HBXA HBXB
CONECT      OBY    2 CBD HOBY
CONECT      OBZ    1 SBW
CONECT      OCA    1 SBW
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAS    1 OAS
xxCONECT     HOAT    1 OAT
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
xxCONECT     HOBO    1 OBO
xxCONECT     HOBP    1 OBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT     HBXB    1 CBX
CONECT     HOBY    1 OBY
END   
HET    CA6             95
HETNAM     CA6 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 CA6 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 CA6 -2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxid
HETNAM   4 CA6 anylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-buty
HETNAM   5 CA6 l] hydrogen phosphate
FORMUL      CA6    C24 H42 N7 O18 P3 S1

RESIDUE   CA7     82
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBJ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAB    2 CAR HOAB
CONECT      OAF    2 CBF HOAF
CONECT      OAG    2 CBG HOAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAL  HAI HAIA
CONECT      CAJ    4 CAH  CAM  HAJ HAJA
CONECT      CAK    4 CAN  CAO  HAK HAKA
CONECT      CAL    4 CAI  CAP  HAL HALA
CONECT      CAM    4 CAJ  CAS  HAM HAMA
CONECT      CAN    4 CAK  CAT  HAN HANA
CONECT      CAO    4 CAK  CAU  HAO HAOA
CONECT      CAP    4 CAL  OAX  HAP HAPA
CONECT      CAR    4 OAB  CBB  HAR HARA
CONECT      CAS    4 CAM  CAZ  HAS HASA
CONECT      CAT    4 CAN  CAZ  HAT HATA
CONECT      CAU    4 CAO  CAZ  HAU HAUA
CONECT      OAV    2 CBB  CBH
CONECT      OAX    2 CAP  CBH
CONECT      CAZ    4 CAS  CAT  CAU  HAZ
CONECT      CBB    4 CAR  OAV  CBJ  HBB
CONECT      CBF    4 OAF  CBG  CBH  HBF
CONECT      CBG    4 OAG  CBF  CBJ  HBG
CONECT      CBH    4 OAV  OAX  CBF  HBH
CONECT      CBJ    4 O1   CBB  CBG  HBJ
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAB    1 OAB
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBJ    1 CBJ
END   
HET    CA7             82
HETNAM     CA7 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-gl
HETNAM   2 CA7 ucopyranoside
FORMUL      CA7    C25 H46 O11

RESIDUE   CA8    102
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PAR
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAX
CONECT      PAR    4 O3'  OAS  OAT  OAU
CONECT      OAS    2 PAR HOAS
CONECT      OAT    2 PAR HOAT
CONECT      OAU    1 PAR
CONECT      PAX    4 O5'  OAY  OBN  OBP
CONECT      OAY    2 PAX  PAZ
CONECT      PAZ    4 OAY  OBA  OBM  OBO
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBQ  CBR
CONECT      CBD    4 CBC  CBE  OBY  HBD
CONECT      CBE    3 CBD  NBF  OBS
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    4 NBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    3 CBH  NBJ  OBT
CONECT      NBJ    3 CBI  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBU  HBL HBLA
CONECT      OBM    2 PAZ HOBM
CONECT      OBN    2 PAX HOBN
CONECT      OBO    1 PAZ
CONECT      OBP    1 PAX
CONECT      CBQ    4 CBC  HBQ HBQA HBQB
CONECT      CBR    4 CBC  HBR HBRA HBRB
CONECT      OBS    1 CBE
CONECT      OBT    1 CBI
CONECT      CBU    4 CBL  CBV  HBU HBUA
CONECT      CBV    4 CBU  SBW  HBV HBVA
CONECT      SBW    4 CBV  CBX  OBZ  OCA
CONECT      CBX    3 SBW  CCB  CCF
CONECT      OBY    2 CBD HOBY
CONECT      OBZ    1 SBW
CONECT      OCA    1 SBW
CONECT      CCB    3 CBX  CCC  HCB
CONECT      CCC    3 CCB  CCD  HCC
CONECT      CCD    3 CCC  CCE  HCD
CONECT      CCE    3 CCD  CCF  HCE
CONECT      CCF    3 CBX  CCE  HCF
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAS    1 OAS
xxCONECT     HOAT    1 OAT
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
xxCONECT     HOBM    1 OBM
xxCONECT     HOBN    1 OBN
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT     HOBY    1 OBY
CONECT      HCB    1 CCB
CONECT      HCC    1 CCC
CONECT      HCD    1 CCD
CONECT      HCE    1 CCE
CONECT      HCF    1 CCF
END   
HET    CA8            102
HETNAM     CA8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 CA8 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 CA8 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 CA8 idene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]buty
HETNAM   5 CA8 l] hydrogen phosphate
FORMUL      CA8    C29 H44 N7 O18 P3 S1

RESIDUE   CA9     72
CONECT      C1     3 C4   C6   C21
CONECT      C2     4 C3   C5   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C1   C3   H4
CONECT      C5     4 C2   C6   C9   C10
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C5   C8   C12  H9
CONECT      C10    4 C5   H10 H10A H10B
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  C19  O20
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      O20    2 C17 HO20
CONECT      C21    2 C1   C22
CONECT      C22    2 C21  C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  O29  H25
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28  O30  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    2 C25 HO29
CONECT      O30    2 C27 HO30
CONECT      C31    4 C26  H31 H31A H31B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO20    1 O20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO29    1 O29
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    CA9             72
HETNAM     CA9 (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methy
HETNAM   2 CA9 l-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-
HETNAM   3 CA9 yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
FORMUL      CA9    C27 H42 O3

RESIDUE   CAA     94
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H2'1 H2'2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3  H4'1 H4'2 H4'3
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2
CONECT     H2'2    1 C2
CONECT     H4'1    1 C4
CONECT     H4'2    1 C4
CONECT     H4'3    1 C4
END   
HET    CAA             94
HETNAM     CAA ACETOACETYL-COENZYME A
FORMUL      CAA    C25 H40 N7 O18 P3 S1

RESIDUE   CAB     20
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   O4   O5
CONECT      C3     4 C2   CA   H3   H3A
CONECT      CA     4 C3   N    C    H4
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      O4     2 C2   H8
CONECT      O5     2 C2   H9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      H8     1 O4
CONECT      H9     1 O5
END   
HET    CAB             20
HETNAM     CAB 4,4-dihydroxy-5-oxo-L-norvaline
FORMUL      CAB    C5 H9 N1 O5

RESIDUE   CAC     11
CONECT      AS     4 O1   O2   C1   C2
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      C1     4 AS   H11  H12  H13
CONECT      C2     4 AS   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CAC             11
HETSYN     CAC dimethylarsinate
HETNAM     CAC CACODYLATE ION
FORMUL      CAC    C2 H6 As1 O2 1-

RESIDUE   CAD     12
CONECT      AS     4 C1   C2   O1   O2
CONECT      C1     4 AS   H11  H12  H13
CONECT      C2     4 AS   H21  H22  H23
CONECT      O1     2 AS   HO1
CONECT      O2     1 AS
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O1
END   
HET    CAD             12
HETSYN     CAD HYDROXYDIMETHYLARSINE OXIDE
HETNAM     CAD CACODYLIC ACID
FORMUL      CAD    C2 H7 As1 O2

RESIDUE   CAE     28
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAE             28
HETNAM     CAE CAMPHANE
FORMUL      CAE    C10 H18

RESIDUE   CAF     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   AS
CONECT      AS     4 SG   CE1  CE2  O1
CONECT      CE1    4 AS  HE11 HE12 HE13
CONECT      CE2    4 AS  HE21 HE22 HE23
CONECT      O1     1 AS
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    CAF             23
HETSYN     CAF CYSTEIN-S-YL CACODYLATE
HETNAM     CAF S-DIMETHYLARSINOYL-CYSTEINE
FORMUL      CAF    C5 H12 As1 N1 O3 S1

RESIDUE   CAG     66
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   C'
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  HO3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B  HO2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     4 O3G  CM'  C1'  H'
CONECT      CM'    4 C'  HCM1 HCM2 HCM3
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O'L  O'M
CONECT      O'L    1 N2'
CONECT      O'M    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      HO3    1 O3'
CONECT      H2'    1 C2B
CONECT      HO2    1 O2'
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H'     1 C'
CONECT     HCM1    1 CM'
CONECT     HCM2    1 CM'
CONECT     HCM3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    CAG             66
HETNAM     CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ES
HETNAM   2 CAG TER]
FORMUL      CAG    C18 H23 N6 O16 P3

RESIDUE   CAH     28
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAH             28
HETNAM     CAH 5-EXO-HYDROXYCAMPHOR
FORMUL      CAH    C10 H16 O2

RESIDUE   CAI    126
CONECT      C20    4 C21  C6  H201 H202
CONECT      C21    3 C20  O21  H21
CONECT      O21    1 C21
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C20  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C22  H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14  O12  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C22    4 C8  H221 H222 H223
CONECT      O1     1 C1
CONECT      O9     1 C9
CONECT      O12    2 C12  C13
CONECT      O15    2 C1   C15
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  N3A HC3A
CONECT      C4A    4 C3A  C5A  O1B HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O5A    2 C1A  C5A
CONECT      O4     2 C4   C19
CONECT      C1B    4 C2B  O1B  O5B HC1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O1B    2 C4A  C1B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      C1C    3 O4B  C2C  O1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C  C5C HC3C
CONECT      C4C    4 C3C H4C1 H4C2 H4C3
CONECT      C5C    4 C3C H5C1 H5C2 H5C3
CONECT      O1C    1 C1C
CONECT      C17    3 C18  O3   O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 O4  H191 H192 H193
CONECT      O3     2 C3   C17
CONECT      O17    1 C17
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     HO2A    1 O2A
CONECT     HC1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     HO3B    1 O3B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     HC3C    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
END   
HET    CAI            126
HETNAM     CAI CARBOMYCIN A
FORMUL      CAI    C42 H67 N1 O16

RESIDUE   CAJ     98
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PAR
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAX
CONECT      PAR    4 O3'  OAS  OAT  OAU
CONECT      OAS    2 PAR HOAS
CONECT      OAT    2 PAR HOAT
CONECT      OAU    1 PAR
CONECT      PAX    4 O5'  OAY  OBN  OBP
CONECT      OAY    2 PAX  PAZ
CONECT      PAZ    4 OAY  OBA  OBM  OBO
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBQ  CBR
CONECT      CBD    4 CBC  CBE  OCB  HBD
CONECT      CBE    3 CBD  NBF  OBS
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    4 NBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    3 CBH  NBJ  OBT
CONECT      NBJ    3 CBI  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBU  HBL HBLA
CONECT      OBM    2 PAZ HOBM
CONECT      OBN    1 PAX
CONECT      OBO    1 PAZ
CONECT      OBP    2 PAX HOBP
CONECT      CBQ    4 CBC  HBQ HBQA HBQB
CONECT      CBR    4 CBC  HBR HBRA HBRB
CONECT      OBS    1 CBE
CONECT      OBT    1 CBI
CONECT      CBU    4 CBL  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    3 CBV  OBX  OBZ
CONECT      OBX    2 CBW  CBY
CONECT      CBY    4 OBX  CCA  HBY HBYA
CONECT      OBZ    1 CBW
CONECT      CCA    4 CBY  HCA HCAA HCAB
CONECT      OCB    2 CBD HOCB
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAS    1 OAS
xxCONECT     HOAT    1 OAT
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
xxCONECT     HOBM    1 OBM
xxCONECT     HOBP    1 OBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
CONECT     HOCB    1 OCB
END   
HET    CAJ             98
HETNAM     CAJ ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-
HETNAM   2 CAJ yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxida
HETNAM   3 CAJ nyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl
HETNAM   4 CAJ -2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
FORMUL      CAJ    C26 H44 N7 O18 P3

RESIDUE   CAK     31
CONECT      OAN    1 PAM
CONECT      PAM    4 OAN  OAO  OAP  OAL
CONECT      OAO    2 PAM  HAO
CONECT      OAP    2 PAM  HAP
CONECT      OAL    2 PAM  CAK
CONECT      CAK    4 OAL  CAF HAK1 HAK2
CONECT      CAF    4 CAK  CAA  CAE  HAF
CONECT      CAA    4 CAF  OAG  CAB  HAA
CONECT      OAG    2 CAA  HAG
CONECT      CAB    4 CAA  OAH  CAC  HAB
CONECT      OAH    2 CAB  HAH
CONECT      CAC    4 CAB  OAI  CAD  HAC
CONECT      OAI    2 CAC  HAI
CONECT      CAD    4 CAC  OAJ  CAE  HAD
CONECT      OAJ    2 CAD  HAJ
CONECT      CAE    4 CAF  CAD HAE1 HAE2
xxCONECT      HAO    1 OAO
xxCONECT      HAP    1 OAP
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAG    1 OAG
CONECT      HAB    1 CAB
CONECT      HAH    1 OAH
CONECT      HAC    1 CAC
CONECT      HAI    1 OAI
CONECT      HAD    1 CAD
CONECT      HAJ    1 OAJ
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
END   
HET    CAK             31
HETSYN     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL
HETSYN   2 CAK  PHOSPHORIC ACID
HETNAM     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL
HETNAM   2 CAK  DIHYDROGEN PHOSPHATE
FORMUL      CAK    C7 H15 O8 P1

RESIDUE   CAL     51
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA2  HM1  HM2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    CAL             51
HETNAM     CAL 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
FORMUL      CAL    C16 H31 N1 O3

RESIDUE   CAM     27
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   O    C3
CONECT      O      1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAM             27
HETNAM     CAM CAMPHOR
FORMUL      CAM    C10 H16 O1

RESIDUE   CAN     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OG   HG1  HG2
CONECT      OG     2 CG   NZ
CONECT      NZ     3 OG  HNZ1 HNZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    CAN             19
HETNAM     CAN CANALINE
FORMUL      CAN    C4 H10 N2 O3

RESIDUE   CAO     85
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  O1P
CONECT      O1P    2 S1P HOS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HOS1    1 O1P
END   
HET    CAO             85
HETNAM     CAO OXIDIZED COENZYME A
FORMUL      CAO    C21 H36 N7 O17 P3 S1

RESIDUE   CAP     35
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   C    O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C      3 C2   O6   O7
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      O6     1 C
CONECT      O7     2 C    HO7
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO7    1 O7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    CAP             35
HETNAM     CAP 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
FORMUL      CAP    C6 H14 O13 P2

RESIDUE   CAQ     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CAQ             14
HETSYN     CAQ 1,2-DIHYDROXYBENZENE
HETNAM     CAQ CATECHOL
FORMUL      CAQ    C6 H6 O2

RESIDUE   CAR     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CAR             35
HETNAM     CAR CYTOSINE ARABINOSE-5'-PHOSPHATE
FORMUL      CAR    C9 H14 N3 O8 P1

RESIDUE   CAS     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   AS
CONECT      AS     3 SG   CE1  CE2
CONECT      CE1    4 AS  HE11 HE12 HE13
CONECT      CE2    4 AS  HE21 HE22 HE23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    CAS             22
HETNAM     CAS S-(DIMETHYLARSENIC)CYSTEINE
FORMUL      CAS    C5 H12 As1 N1 O2 S1

RESIDUE   CAT     50
CONECT      C1     4 C2   NE1  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CA1    4 NE1 HA11 HA12 HA13
CONECT      CB1    4 NE1 HB11 HB12 HB13
CONECT      CC1    4 NE1 HC11 HC12 HC13
CONECT      NE1    4 C1   CA1  CB1  CC1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT     HC13    1 CC1
END   
HET    CAT             50
HETNAM     CAT DODECANE-TRIMETHYLAMINE
FORMUL      CAT    C15 H34 N1 1+

RESIDUE   CAU     44
CONECT      O17    2 C16  H17
CONECT      C16    4 O17  C18  C15  H16
CONECT      C18    4 C16  N19 H181 H182
CONECT      N19    3 C18  C20 H191
CONECT      C20    4 N19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C15    4 C16  O14 H151 H152
CONECT      O14    2 C15  C13
CONECT      C13    3 O14  C12  C9
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C10  C9   N7
CONECT      C9     3 C13  C8   C4
CONECT      N7     3 C8   C3   H7
CONECT      C3     3 N7   C4   C2
CONECT      C4     3 C9   C3   C5
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      H17    1 O17
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 N7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CAU             44
HETSYN     CAU (S)-Carazolol
HETNAM     CAU (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2
HETNAM   2 CAU -ol
FORMUL      CAU    C18 H22 N2 O2

RESIDUE   CAV     49
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CB1  HH
CONECT      OH     2 CH   HO
CONECT      CB1    4 CH   CA'  OB1  HB1
CONECT      CA'    4 CB1  CB'  C    HA'
CONECT      CB'    4 CA'  CG1  CG2  HB'
CONECT      CG1    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      OB1    2 CB1 HOB1
CONECT      C      3 CA'  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HB1    1 CB1
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOB1    1 OB1
CONECT      HXT    1 OXT
END   
HET    CAV             49
HETNAM     CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC
HETNAM   2 CAV  ACID
FORMUL      CAV    C15 H29 N1 O4

RESIDUE   CAW     47
CONECT      C9     3 C14  C10  H9
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C18  C11
CONECT      C18    3 C12  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C11  H15
CONECT      C11    3 C12  C15  C10
CONECT      C10    3 C9   C11  C8
CONECT      C8     3 C10  O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   H2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   H1
CONECT      C1     4 N1   O5   C2   HA
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HC
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HD
CONECT      C2     4 C1   C3   O2   HB
CONECT      O2     2 C2   H2A
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H2     1 N2
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT      HB     1 C2
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HC     1 O4
CONECT      H3     1 C3
CONECT      HD     1 O3
CONECT      H2A    1 O2
END   
HET    CAW             47
HETNAM     CAW N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida
HETNAM   2 CAW nyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide
FORMUL      CAW    C18 H20 N2 O7

RESIDUE   CAX     31
CONECT      O3     2 C10  HO3
CONECT      C10    4 O3   O2   C9   H10
CONECT      O2     2 C10  HO2
CONECT      C9     4 C10  C1   H91  H92
CONECT      C1     4 C9   C2   C5   H1
CONECT      C2     4 C1   C8   C7   C3
CONECT      C8     4 C2   H81  H82  H83
CONECT      C7     4 C2   H71  H72  H73
CONECT      C3     4 C2   C6   C4   H3
CONECT      C6     4 C3   H61  H62  H63
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C1   C4   H51  H52
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    CAX             31
HETSYN     CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID
HETNAM     CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENT
HETNAM   2 CAX ANONE
FORMUL      CAX    C10 H18 O3

RESIDUE   CAY     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SD   HB1  HB2
CONECT      CG     4 SD   CE   HG1  HG2
CONECT      SD     2 CB   CG
CONECT      CE     3 CG   OF1  OF2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OF1    1 CE
CONECT      OF2    2 CE   HF2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT      HF2    1 OF2
END   
HET    CAY             20
HETNAM     CAY CARBOXYMETHYLENECYSTEINE
FORMUL      CAY    C5 H9 N1 O4 S1

RESIDUE   CAZ     50
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  HC31 HC32
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4' H4AO
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N10  HC7
CONECT      C8     3 C7   O9   HC8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 H10N
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16 H15C
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C14  C17
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    2 C21 H2AO
CONECT      O2B    1 C21
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3'
CONECT     HC32    1 C3'
CONECT     H4AO    1 O4A
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10N    1 N10
CONECT     H15C    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H2AO    1 O2A
END   
HET    CAZ             50
HETNAM     CAZ ACYLATED CEFTAZIDIME
FORMUL      CAZ    C17 H19 N5 O7 S2

RESIDUE   CB0      6
CONECT      BR1    1 C02
CONECT      C02    3 BR1  C03  H02
CONECT      C03    3 C02  BR4  H03
CONECT      BR4    1 C03
CONECT      H02    1 C02
CONECT      H03    1 C03
END   
HET    CB0              6
HETNAM     CB0 CIS-DIBROMOETHENE
FORMUL      CB0    C2 H2 Br2

RESIDUE   CB1     26
CONECT      C      3 C1   C8   H1
CONECT      C1     3 C    C2   N
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H41
CONECT      C5     3 C4   C8   N6
CONECT      C8     3 C    C5   N3
CONECT      N      3 C1   O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      C3     3 C2   N1   O
CONECT      N1     3 C3  HN11 HN12
CONECT      O      1 C3
CONECT      N6     3 C5   C7   C9
CONECT      C7     4 N6   C9   H71  H72
CONECT      C9     4 N6   C7   H91  H92
CONECT      N3     3 C8   O3   O4
CONECT      O3     1 N3
CONECT      O4     1 N3
CONECT      H1     1 C
CONECT      H41    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    CB1             26
HETSYN     CB1 CB1954; Tretazicar
HETNAM     CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE
FORMUL      CB1    C9 H8 N4 O5

RESIDUE   CB2     35
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   BR   C4
CONECT      BR     1 C5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CB2             35
HETSYN     CB2 5-BROMO-CYTIDINEMONOPHOSPHATE
HETNAM     CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIM
HETNAM   2 CB2 IDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] E
HETNAM   3 CB2 STER
FORMUL      CB2    C9 H13 Br1 N3 O8 P1

RESIDUE   CB3     58
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N10  CP2 HP11 HP12
CONECT      CP2    2 CP1  CP3
CONECT      CP3    2 CP2  HP3
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HP3    1 CP3
END   
HET    CB3             58
HETNAM     CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
FORMUL      CB3    C24 H23 N5 O6

RESIDUE   CB4     37
CONECT      B      3 OB1  OB2  C7
CONECT      OB1    2 B   HB1O
CONECT      OB2    2 B   HB2O
CONECT      C7     4 B    N10 HC71 HC72
CONECT      N10    3 C7   C11 H10N
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16 H15C
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C14  C17
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    1 C21
CONECT      O2B    2 C21 H2BO
CONECT     HB1O    1 OB1
CONECT     HB2O    1 OB2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H10N    1 N10
CONECT     H15C    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H2BO    1 O2B
END   
HET    CB4             37
HETNAM     CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-
HETNAM   2 CB4 4-THIAZOLEACETYL]AMINO]METHANEBORONATE
FORMUL      CB4    C10 H15 B1 N4 O6 S1

RESIDUE   CB5     45
CONECT      B25    4 B30  B26  C21  H25
CONECT      H7     1 B7
CONECT      H24    1 B24
CONECT      H29    1 B29
CONECT      H25    1 B25
CONECT      H30    1 B30
CONECT      H32    1 B32
CONECT      H31    1 B31
CONECT      H26    1 B26
CONECT      H22    1 C22
CONECT      H27    1 B27
CONECT      H8     1 B8
CONECT      H4     1 B4
CONECT      H9     1 B9
CONECT      H5     1 B5
CONECT      H12    1 B12
CONECT      H11    1 B11
CONECT      H6     1 B6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H28    1 B28
CONECT      H21    1 C21
CONECT      H10    1 B10
END   
HET    CB5             45
HETNAM     CB5 COBALT BIS(1,2-DICARBOLLIDE)
FORMUL      CB5    C4 H22 B18 Co1

RESIDUE   CB6     42
CONECT      CAK    3 CAT  CAS  HAK
CONECT      CAT    3 CAK  CAI  CAU
CONECT      CAI    3 CAT  CAH  HAI
CONECT      CAH    3 CAI  CAR  CAA
CONECT      CAR    3 CAH  CAJ  HAR
CONECT      CAJ    3 CAR  CAU  HAJ
CONECT      CAU    3 CAT  CAJ  SAO
CONECT      SAO    2 CAU  CAS
CONECT      CAS    3 CAK  SAO  CAL
CONECT      CAL    4 CAS  OAN HAL1 HAL2
CONECT      OAN    2 CAL  CAQ
CONECT      CAQ    3 OAN  CAG  CAW
CONECT      CAG    3 CAQ  CAX  HAG
CONECT      CAX    4 CAG  CAP  OAF  CAM
CONECT      CAP    3 CAX  OAC  OAB
CONECT      OAC    1 CAP
CONECT      OAB    2 CAP  HAB
CONECT      OAF    2 CAX  HAF
CONECT      CAM    4 CAX  CAV HAM1 HAM2
CONECT      CAV    4 CAM  OAD  CAW  HAV
CONECT      OAD    2 CAV  HAD
CONECT      CAW    4 CAQ  CAV  OAE  HAW
CONECT      OAE    2 CAW  HAE
CONECT      CAA    4 CAH HAA1 HAA2 HAA3
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAR    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 CAG
CONECT      HAW    1 CAW
CONECT      HAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAB    1 OAB
CONECT      HAV    1 CAV
CONECT      HAD    1 OAD
CONECT      HAE    1 OAE
END   
HET    CB6             42
HETNAM     CB6 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophe
HETNAM   2 CB6 n-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
FORMUL      CB6    C17 H18 O6 S1

RESIDUE   CB7     55
CONECT      CAO    3 CBB  CAZ  HAO
CONECT      CBB    3 CAO  CAK  CBD
CONECT      CAK    3 CBB  CAG  HAK
CONECT      CAG    3 CAK  SAU  HAG
CONECT      SAU    2 CAG  CBD
CONECT      CBD    3 CBB  SAU  CAM
CONECT      CAM    3 CBD  CAI  HAM
CONECT      CAI    3 CAM  CAZ  HAI
CONECT      CAZ    3 CAO  CAI  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CBG  CAX
CONECT      CBG    4 CAW  CAV  OAE  CAR
CONECT      CAV    3 CBG  OAB  OAA
CONECT      OAB    1 CAV
CONECT      OAA    2 CAV  HAA
CONECT      OAE    2 CBG  HAE
CONECT      CAR    4 CBG  CBE HAR1 HAR2
CONECT      CBE    4 CAR  OAC  CBF  HBE
CONECT      OAC    2 CBE  HAC
CONECT      CBF    4 CBE  OAD  CAX  HBF
CONECT      OAD    2 CBF  HAD
CONECT      CAX    3 CAW  CBF  OAS
CONECT      OAS    2 CAX  CAP
CONECT      CAP    4 OAS  CAY HAP1 HAP2
CONECT      CAY    3 CAP  CAN  CAH
CONECT      CAN    3 CAY  CBA  HAN
CONECT      CBA    3 CAN  CAJ  CBC
CONECT      CAJ    3 CBA  CAF  HAJ
CONECT      CAF    3 CAJ  SAT  HAF
CONECT      SAT    2 CAF  CBC
CONECT      CBC    3 CBA  SAT  CAL
CONECT      CAL    3 CBC  CAH  HAL
CONECT      CAH    3 CAY  CAL  HAH
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAE    1 OAE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAA    1 OAA
CONECT      HBE    1 CBE
CONECT      HAC    1 OAC
CONECT      HBF    1 CBF
CONECT      HAD    1 OAD
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    CB7             55
HETNAM     CB7 (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]
HETNAM   2 CB7 THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-C
HETNAM   3 CB7 ARBOXYLATE
FORMUL      CB7    C25 H22 O6 S2

RESIDUE   CB8     49
CONECT      CAV    3 CBB  CAU  OAQ
CONECT      CBB    4 CAV  OAD  CBA  HBB
CONECT      OAD    2 CBB  HAD
CONECT      CBA    4 CBB  OAC  CAP  HBA
CONECT      OAC    2 CBA  HAC
CONECT      CAP    4 CBA  CBC HAP1 HAP2
CONECT      CBC    4 CAP  CAT  OAE  CAU
CONECT      CAT    3 CBC  OAB  OAA
CONECT      OAB    2 CAT  HAB
CONECT      OAA    1 CAT
CONECT      OAE    2 CBC  HAE
CONECT      CAU    3 CAV  CBC  CAO
CONECT      CAM    3 CAY  CAX  HAM
CONECT      CAY    3 CAM  CAK  CAZ
CONECT      CAK    3 CAY  CAF  HAK
CONECT      CAF    3 CAK  CAG  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAL    3 CAG  CAZ  HAL
CONECT      CAZ    3 CAY  CAL  SAS
CONECT      SAS    2 CAZ  CAX
CONECT      CAX    3 CAM  SAS  CAN
CONECT      CAN    4 CAX  OAQ HAN1 HAN2
CONECT      OAQ    2 CAV  CAN
CONECT      CAO    4 CAU  CAW HAO1 HAO2
CONECT      CAW    3 CAO  CAJ  SAR
CONECT      CAJ    3 CAW  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  SAR  HAI
CONECT      SAR    2 CAW  CAI
CONECT      HBB    1 CBB
CONECT      HAD    1 OAD
CONECT      HBA    1 CBA
CONECT      HAC    1 OAC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAE    1 OAE
CONECT      HAB    1 OAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    CB8             49
HETNAM     CB8 (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHY
HETNAM   2 CB8 DROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
FORMUL      CB8    C21 H20 O6 S2

RESIDUE   CB9     46
CONECT      C      3 O    CA   H
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAP  SAQ  HB
CONECT      CAA    4 CAZ  HAA HAAA HAAB
CONECT      CAB    4 CAZ  HAB HABA HABB
CONECT      OAD    1 CAR
CONECT      OAE    1 CAS
CONECT      OAF    1 CAT
CONECT      OAG    2 CAR HOAG
CONECT      OAH    2 CAS HOAH
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CAU  HAM
CONECT      CAN    3 CAL  CAU  HAN
CONECT      NAP    3 CB   CAX HNAP
CONECT      SAQ    2 CB   CAZ
CONECT      CAR    3 OAD  OAG  CAX
CONECT      CAS    3 OAE  OAH  CAY
CONECT      CAT    3 N    OAF  CAY
CONECT      CAU    3 CAM  CAN  CAY
CONECT      CAX    4 NAP  CAR  CAZ  HAX
CONECT      CAY    4 CAS  CAT  CAU  HAY
CONECT      CAZ    4 CAA  CAB  SAQ  CAX
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAP    1 NAP
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
END   
HET    CB9             46
HETSYN     CB9 Bound form of Carbenicillin
HETNAM     CB9 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino
HETNAM   2 CB9 }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli
HETNAM   3 CB9 c acid
FORMUL      CB9    C17 H20 N2 O6 S1

RESIDUE   CBA     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 N1   C5   H6
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    OA   CB   C
CONECT      OA     2 CA   HOA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C    HOT
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HOA    1 OA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HOT    1 OT
CONECT     HOD2    1 OD2
END   
HET    CBA             43
HETNAM     CBA N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE
FORMUL      CBA    C12 H17 N2 O11 P1

RESIDUE   CBB     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      N7     3 C3   C8   C10
CONECT      C8     3 N7   C9   C31
CONECT      C9     3 C4   C8   H5
CONECT      C10    4 N7   C11  H6   H7
CONECT      C11    3 C10  C14  C18
CONECT      C14    3 C11  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C11  C17  H11
CONECT      C19    3 C17  N20  N21
CONECT      N20    2 C19  H12
CONECT      N21    3 C19  H13  H14
CONECT      C31    3 C8   O32  O49
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H15  H16
CONECT      C34    3 C33  C37  C41
CONECT      C37    3 C34  C38  H17
CONECT      C38    3 C37  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C34  C40  H20
CONECT      C42    3 C40  N43  N44
CONECT      N43    2 C42  H21
CONECT      N44    3 C42  H22  H23
CONECT      O49    1 C31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 N20
CONECT      H13    1 N21
CONECT      H14    1 N21
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C37
CONECT      H18    1 C38
CONECT      H19    1 C39
CONECT      H20    1 C41
CONECT      H21    1 N43
CONECT      H22    1 N44
CONECT      H23    1 N44
END   
HET    CBB             55
HETSYN     CBB (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl
HETSYN   2 CBB )methyl]indole-2-carboxylate
HETNAM     CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 
HETNAM   2 CBB 3-CARBAMIMIDOYL-BENZYLESTER
FORMUL      CBB    C25 H23 N5 O2

RESIDUE   CBC     37
CONECT      F49    1 C46
CONECT      C46    4 F49  F50  F51  C41
CONECT      F50    1 C46
CONECT      F51    1 C46
CONECT      C41    3 C46  C42  C40
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C41  C45  S1
CONECT      S1     4 C40  O38  O39  N33
CONECT      O38    1 S1
CONECT      O39    1 S1
CONECT      N33    3 S1   N32  H33
CONECT      N32    3 N33  C39  H32
CONECT      C39    3 N32  O37  C54
CONECT      O37    1 C39
CONECT      C54    3 C39  C53  O40
CONECT      C53    3 C54  C50  H53
CONECT      O40    2 C54  C51
CONECT      C51    3 O40  C50  C52
CONECT      C50    3 C53  C51  C49
CONECT      C49    3 C50  C48  H49
CONECT      C52    3 C51  C47  H52
CONECT      C47    3 C52  C48  H47
CONECT      C48    3 C49  C47  CL1
CONECT      CL1    1 C48
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H33    1 N33
CONECT      H32    1 N32
CONECT      H53    1 C53
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H47    1 C47
END   
HET    CBC             37
HETNAM     CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)B
HETNAM   2 CBC ENZENESULFONOHYDRAZIDE
FORMUL      CBC    C16 H10 Cl1 F3 N2 O4 S1

RESIDUE   CBD     71
CONECT      C1     3 SA   C2   C14
CONECT      SA     4 C1   O1A  O2A  O3A
CONECT      O1A    1 SA
CONECT      O2A    1 SA
CONECT      O3A    2 SA  HOA3
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C3   C11  C13
CONECT      C13    3 C12  C14  NB
CONECT      C14    3 C1   C13  H14
CONECT      NB     3 C13  CB5  HNB
CONECT      CB1    3 SB   CB2  CB6
CONECT      SB     4 CB1  O1B  O2B  O3B
CONECT      O1B    1 SB
CONECT      O2B    1 SB
CONECT      O3B    2 SB  HOB3
CONECT      CB2    3 CB1  CB3  NC
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 NB   CB4  CB6
CONECT      CB6    3 CB1  CB5  HB6
CONECT      NC     3 CB2  CC6  HNC
CONECT      NC1    2 CC2  CC6
CONECT      CC2    3 NC1  CL   NC3
CONECT      CL     1 CC2
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  NC5  ND
CONECT      NC5    2 CC4  CC6
CONECT      CC6    3 NC   NC1  NC5
CONECT      ND     3 CC4  CD2  HND
CONECT      CD1    3 SD   CD2  CD6
CONECT      SD     4 CD1  O1D  O2D  O3D
CONECT      O1D    1 SD
CONECT      O2D    1 SD
CONECT      O3D    2 SD  HOD3
CONECT      CD2    3 ND   CD1  CD3
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CD3  CD5  HD4
CONECT      CD5    3 CD4  CD6  HD5
CONECT      CD6    3 CD1  CD5  HD6
CONECT     HOA3    1 O3A
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      HNB    1 NB
CONECT     HOB3    1 O3B
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HNC    1 NC
CONECT      HND    1 ND
CONECT     HOD3    1 O3D
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HD6    1 CD6
END   
HET    CBD             71
HETNAM     CBD CIBACRON BLUE
FORMUL      CBD    C29 H20 Cl1 N7 O11 S3

RESIDUE   CBE     29
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   S4   C8
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C2   C6
CONECT      C8     3 C3   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    CBE             29
HETSYN     CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBO
HETSYN   2 CBE XIN; CBX
HETNAM     CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMI
HETNAM   2 CBE DE
FORMUL      CBE    C12 H13 N1 O2 S1

RESIDUE   CBF     28
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C7   C2
CONECT      O1     2 C1   HO1
CONECT      C7     3 C1   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    CBF             28
HETSYN     CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE
HETNAM     CBF (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)
HETNAM   2 CBF oxane-2-carboxamide
FORMUL      CBF    C7 H13 N1 O7

RESIDUE   CBG     10
CONECT      C1     3 O1   C2   H11
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    CBG             10
HETNAM     CBG PROPANAL
FORMUL      CBG    C3 H6 O1

RESIDUE   CBH     32
CONECT      O11    2 C12  H11
CONECT      C12    3 O11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  N15  C16  H14
CONECT      N15    3 C14 H151 H152
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  S18 H171 H172
CONECT      S18    2 C17  C19
CONECT      C19    4 S18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H102
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O25  O24
CONECT      O25    1 C23
CONECT      O24    2 C23  H24
CONECT      H11    1 O11
CONECT      H14    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H102    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 O24
END   
HET    CBH             32
HETNAM     CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
FORMUL      CBH    C9 H17 N1 O4 S1

RESIDUE   CBI     45
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4'  C1
CONECT      O5'    2 C5'  C1'
CONECT      O6'    2 C6' HO6'
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 O4'  C2   O5   H1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    CBI             45
HETNAM     CBI CELLOBIOSE
FORMUL      CBI    C12 H22 O11

RESIDUE   CBJ     38
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N12
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   BR8  C9
CONECT      BR8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  N12
CONECT      N12    3 C2   C11  C13
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O18  C22
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20  C22
CONECT      C22    3 C17  O21  C23
CONECT      C23    3 C14  C22  C24
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO26    1 O26
END   
HET    CBJ             38
HETNAM     CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]
HETNAM   2 CBJ -2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      CBJ    C18 H12 Br1 N1 O6

RESIDUE   CBK     45
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4'  C1
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      C1     4 O4'  C2   O5   H1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    CBK             45
HETNAM     CBK 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose
FORMUL      CBK    C12 H22 O11

RESIDUE   CBL     38
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O18  O19
CONECT      N11    3 C1   C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 CL14 H131 H132
CONECT     CL14    1 C13
CONECT      C15    4 N11  C16 H151 H152
CONECT      C16    4 C15 CL17 H161 H162
CONECT     CL17    1 C16
CONECT      O18    1 C10
CONECT      O19    2 C10  HO9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO9    1 O19
END   
HET    CBL             38
HETNAM     CBL CHLORAMBUCIL
FORMUL      CBL    C14 H19 Cl2 N1 O2

RESIDUE   CBM      8
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O2
END   
HET    CBM              8
HETNAM     CBM CARBOXYMETHYL GROUP
FORMUL      CBM    C2 H4 O2

RESIDUE   CBN     86
CONECT      C7     4 O1   H71  H72  H73
CONECT      C8     4 C24  H81  H82  H83
CONECT      C12    4 C24 H121 H122 H123
CONECT      C13    4 C21  C24  O1   H13
CONECT      C21    4 C13  C22  O2   H21
CONECT      C22    4 C21  C23  O11  H22
CONECT      C23    4 C22  O3   O4   H23
CONECT      C24    4 C8   C12  C13  O3
CONECT      CL1    1 C28
CONECT      C27    3 C28  C35  O4
CONECT      C28    3 CL1  C27  C4
CONECT      C4     3 C28  C32  O6
CONECT      C11    3 C31  O6   O7
CONECT      C31    3 C11  C9   N1
CONECT      C9     3 C31  C32  O5
CONECT      C32    3 C4   C9   C33
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C27  C33  H35
CONECT      C14    3 C15  N1   O8
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  O9
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C25    4 C17  C26 H251 H252
CONECT      C26    3 C25  C29  H26
CONECT      C29    3 C26  C30  C34
CONECT      C30    4 C29 H301 H302 H303
CONECT      C34    4 C29 H341 H342 H343
CONECT      N1     3 C31  C14  HN1
CONECT      O1     2 C7   C13
CONECT      O2     2 C21  C10
CONECT      O3     2 C23  C24
CONECT      O4     2 C23  C27
CONECT      O5     2 C9   H5
CONECT      O6     2 C4   C11
CONECT      O7     1 C11
CONECT      O8     1 C14
CONECT      O9     2 C18  H9
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N2   C10
CONECT      N2     3 C3   C5   HN2
CONECT      C5     3 C1   N2   C6
CONECT      C6     4 C5   H61  H62  H63
CONECT      C10    3 O2   C3   O10
CONECT      O10    1 C10
CONECT      O11    2 C22  H11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HN1    1 N1
CONECT      H5     1 O5
CONECT      H9     1 O9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 O11
END   
HET    CBN             86
HETNAM     CBN CLOROBIOCIN
FORMUL      CBN    C35 H37 Cl1 N2 O11

RESIDUE   CBO     91
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C24  C25
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  C26
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C8   C13  C15  C27
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C28
CONECT      C18    4 C13  C17  C20  H18
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C33  C34
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C17  C22 H231 H232
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C4  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C14 H271 H272 H273
CONECT      C28    4 C17 H281 H282 H283
CONECT      C29    3 C30  O3   O29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O32  O33
CONECT      C33    3 C21  O34  O35
CONECT      C34    4 C21 H341 H342 H343
CONECT      O3     2 C3   C29
CONECT      O11    1 C11
CONECT      O29    1 C29
CONECT      O32    1 C32
CONECT      O33    2 C32  H33
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H33    1 O33
CONECT      H35    1 O35
END   
HET    CBO             91
HETNAM     CBO CARBENOXOLONE
FORMUL      CBO    C34 H50 O7

RESIDUE   CBP     48
CONECT      O1     2 N2  HO1I
CONECT      N2     3 O1   C3  HN21
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6  HC51 HC52
CONECT      C6     4 C5   C7   C11  S12
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      S12    4 C6   O13  O14  C15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 S12  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      O21    2 C18  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 CL28
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT     CL28    1 C25
CONECT     HO1I    1 O1
CONECT     HN21    1 N2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
END   
HET    CBP             48
HETNAM     CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-
HETNAM   2 CBP PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
FORMUL      CBP    C19 H20 Cl1 N1 O6 S1

RESIDUE   CBQ     26
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O2   O3   C1
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      C1     4 P1   N1   P2   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C6
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    CBQ             26
HETSYN     CBQ [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPH
HETSYN   2 CBQ ONATE
HETNAM     CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHO
HETNAM   2 CBQ NIC ACID
FORMUL      CBQ    C6 H9 Cl1 N2 O6 P2

RESIDUE   CBR     34
CONECT      BR     1 C5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 BR   C6   C4
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    CBR             34
HETNAM     CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CBR    C9 H13 Br1 N3 O7 P1

RESIDUE   CBT     35
CONECT      CL3    1 C29
CONECT      C29    3 CL3  C28  C27
CONECT      C28    3 C29  C26  H28
CONECT      C26    3 C28  C22  H26
CONECT      C27    3 C29  C25  H27
CONECT      C25    3 C27  C22  H25
CONECT      C22    3 C26  C25  C17
CONECT      C17    4 C22  N13 H171 H172
CONECT      N13    3 C17  C16  C1
CONECT      C16    3 N13  N18  N19
CONECT      N18    2 C16  N20
CONECT      N20    3 N18  N21  H20
CONECT      N21    2 N20  N19
CONECT      N19    2 C16  N21
CONECT      C1     4 N13  C2   H11  H12
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   CL8  C6
CONECT      CL8    1 C7
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C2   C6   H4
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 N20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
END   
HET    CBT             35
HETNAM     CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
FORMUL      CBT    C15 H13 Cl2 N5

RESIDUE   CBU     24
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   OXT  H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O6     2 C6   HE
CONECT      OXT    2 C5   HOT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 O2
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      H5     1 C5
CONECT      HD     1 O4
CONECT      HOT    1 OXT
CONECT      HE     1 O6
END   
HET    CBU             24
HETNAM     CBU (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL
FORMUL      CBU    C6 H12 O6

RESIDUE   CBV     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
END   
HET    CBV             35
HETNAM     CBV 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      CBV    C9 H13 Br1 N3 O8 P1

RESIDUE   CBW     80
CONECT      C1     4 C2   C10 H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C24  C25
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9   C14  C26
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C8   C13  C15  C27
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C28
CONECT      C18    4 C13  C17  C20  H18
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C33  C34
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C17  C22 H231 H232
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C4  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C14 H271 H272 H273
CONECT      C28    4 C17 H281 H282 H283
CONECT      C33    3 C21  O34  O35
CONECT      C34    4 C21 H341 H342 H343
CONECT      O3     2 C3   HA
CONECT      O11    1 C11
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H9     1 C9
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 O35
END   
HET    CBW             80
HETNAM     CBW (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC
HETNAM   2 CBW  ACID
FORMUL      CBW    C30 H46 O4

RESIDUE   CBX      5
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H      1 C
CONECT      HO2    1 O2
END   
HET    CBX              5
HETNAM     CBX CARBOXY GROUP
FORMUL      CBX    C1 H2 O2

RESIDUE   CBY    140
CONECT      N59    3 C57  C71 HN59
CONECT      C57    3 N59  O58  C56
CONECT      O58    1 C57
CONECT      C56    4 C57  C55  H56 H56A
CONECT      C55    4 C56  C17  H55 H55A
CONECT      C17    4 C55  C54  C18  C16
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C18  N24  C1   H19
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 HN62 HN6A
CONECT      O63    1 C61
CONECT      C16    3 C17  N24  C15
CONECT      N24    3 C19  C16  CO
CONECT      C15    3 C16  C53  C14
CONECT      C53    4 C15  H53 H53A H53B
CONECT      C14    3 C15  C13  N23
CONECT      C13    4 C14  C48  C12  H13
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    3 C49  N52  O51
CONECT      N52    3 C50 HN52 HN5B
CONECT      O51    1 C50
CONECT      C12    4 C13  C46  C47  C11
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C11    3 C12  N23  C10
CONECT      N23    3 C14  C11  CO
CONECT      C10    3 C11  C9  H311
CONECT      C9     3 C10  C8   N22
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  N45  O44
CONECT      N45    3 C43 HN45 HN4A
CONECT      O44    1 C43
CONECT      C7     4 C8   C36  C37  C6
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  N40  O39
CONECT      N40    3 C38 HN40 HN4B
CONECT      O39    1 C38
CONECT      C6     3 C7   N22  C5
CONECT      N22    3 C9   C6   CO
CONECT      C5     3 C6   C35  C4
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C4     3 C5   C3   N21
CONECT      C3     4 C4   C30  C2   H3
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 HN33 HN3A
CONECT      O34    1 C32
CONECT      C2     4 C3   C25  C1   C26
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C1     4 C19  C2   C20  N21
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    3 C4   C1   CO
CONECT      CO     4 N24  N23  N22  N21
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 HN29 HN2A
CONECT      C71    4 N59  C72  H67  H68
CONECT      C72    4 C71  C73  O8   H69
CONECT      C73    4 C72  H70  H71  H72
CONECT      O8     2 C72  H73
CONECT     HN59    1 N59
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H13    1 C13
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     HN52    1 N52
CONECT     HN5B    1 N52
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT     H311    1 C10
CONECT      H8     1 C8
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN45    1 N45
CONECT     HN4A    1 N45
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN40    1 N40
CONECT     HN4B    1 N40
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H3     1 C3
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H67    1 C71
CONECT      H68    1 C71
CONECT      H69    1 C72
CONECT      H70    1 C73
CONECT      H71    1 C73
CONECT      H72    1 C73
CONECT      H73    1 O8
END   
HET    CBY            140
HETNAM     CBY COB(II)INAMIDE
FORMUL      CBY    C48 H72 Co1 N11 O8 1+

RESIDUE   CBZ     18
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    C1'
CONECT      C1'    4 O2   C1  H1'1 H1'2
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 C
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CBZ             18
HETNAM     CBZ CARBOBENZOXY GROUP
FORMUL      CBZ    C8 H8 O2

RESIDUE   CC0     81
CONECT      P1     4 OR1  OR2  O10  C8
CONECT      OR1    2 P1   HR1
CONECT      OR2    1 P1
CONECT      O10    2 P1   H10
CONECT      C1     4 N1   C11  C14 HC11
CONECT      N1     3 C1   C3  HN11
CONECT      C0     4 C3   N2   C4  HC01
CONECT      C3     3 N1   C0   O2
CONECT      O2     1 C3
CONECT      N2     3 C0   C12 HN21
CONECT      C4     4 C0   C5  HC41 HC42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8  HC61
CONECT      C7     3 C5   C9  HC71
CONECT      C8     3 P1   C6   C10
CONECT      C9     3 C7   C10 HC91
CONECT      C10    3 C8   C9   O3
CONECT      O3     2 C10  C28
CONECT      C11    4 C1  H111 H112 H113
CONECT      C12    3 N2   C13  O4
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     1 C12
CONECT      O5     2 C17  C20
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 O5   C16  C18
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 O5   C21 H201 H202
CONECT      C21    4 C20  C22  C26 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C27    3 C16  N3   O6
CONECT      N3     3 C27 HN31 HN32
CONECT      O6     1 C27
CONECT      C28    4 O3   C29 H281 H282
CONECT      C29    3 C28  O7   O8
CONECT      O7     1 C29
CONECT      O8     2 C29  HXT
xxCONECT      HR1    1 OR1
xxCONECT      H10    1 O10
CONECT     HC11    1 C1
CONECT     HN11    1 N1
CONECT     HC01    1 C0
CONECT     HN21    1 N2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HXT    1 O8
END   
HET    CC0             81
HETNAM     CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY
HETNAM   2 CC0 -PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-AC
HETNAM   3 CC0 ETIC ACID
FORMUL      CC0    C29 H38 N3 O10 P1

RESIDUE   CC1     86
CONECT      C1     4 N1   C11  C14 HC11
CONECT      N1     3 C1   C2  HN11
CONECT      C2     3 N1   CO   O3
CONECT      CO     4 C2   N2   C4  HCO1
CONECT      N2     3 CO   C12 HN21
CONECT      C12    3 N2   C13  O4
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     1 C12
CONECT      C4     4 CO   C5  HC41 HC42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8  HC61
CONECT      C8     3 C6   P2   C10
CONECT      P2     4 C8   OR1  OR2  OR3
CONECT      OR1    2 P2  HR11
CONECT      OR2    1 P2
CONECT      OR3    2 P2  HR31
CONECT      C10    3 C8   P1   C9
CONECT      P1     4 C10  OR4  OR5  OR6
CONECT      OR4    2 P1  HR41
CONECT      OR5    2 P1  HR51
CONECT      OR6    1 P1
CONECT      C9     3 C10  C7  HC91
CONECT      C7     3 C5   C9  HC71
CONECT      O3     1 C2
CONECT      C11    4 C1   C30 H111 H112
CONECT      C30    4 C11  C28 H301 H302
CONECT      C28    4 C30  C31 H281 H282
CONECT      C31    4 C28  C19 H311 H312
CONECT      C19    3 C31  C18  C14
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C18  O5   C16
CONECT      O5     2 C17  C20
CONECT      C20    4 O5   C21 H201 H202
CONECT      C21    4 C20  C22  C26 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C16    3 C17  C15  C27
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C1   C19  C15
CONECT      C27    3 C16  N3   O6
CONECT      N3     3 C27 HN31 HN32
CONECT      O6     1 C27
CONECT     HC11    1 C1
CONECT     HN11    1 N1
CONECT     HCO1    1 CO
CONECT     HN21    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
xxCONECT     HR11    1 OR1
xxCONECT     HR31    1 OR3
xxCONECT     HR41    1 OR4
xxCONECT     HR51    1 OR5
CONECT     HC91    1 C9
CONECT     HC71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H151    1 C15
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CC1             86
HETNAM     CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,
HETNAM   2 CC1 7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHY
HETNAM   3 CC1 L]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
FORMUL      CC1    C30 H41 N3 O10 P2

RESIDUE   CC2     43
CONECT      C1     3 C2   C6   C11
CONECT      O1     2 C10  HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C3   C8
CONECT      C3     3 C2   O2   C4
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      O7     1 C8
CONECT      C8     3 O2   O7   C9
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 O1   C4   C9
CONECT      C11    4 C1   H11 H11A H11B
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    4 C9   C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    CC2             43
HETNAM     CC2 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chr
HETNAM   2 CC2 omen-2-one
FORMUL      CC2    C22 H18 O3

RESIDUE   CC3     48
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N25
CONECT      C28    4 C26  C30  C29  H28
CONECT      C30    4 C28  C29 H301 H302
CONECT      C29    4 C28  C30 H291 H292
CONECT      N25    3 C26  C21 HN25
CONECT      C21    3 N25  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  N18
CONECT      N18    3 C19  C16 HN18
CONECT      C16    3 N18  N15  N17
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      N17    2 C16  C12
CONECT      C12    3 C13  N17  N11
CONECT      N11    3 C12  C1  HN11
CONECT      C1     3 N11  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   F10  F9   F8
CONECT      F10    1 C7
CONECT      F9     1 C7
CONECT      F8     1 C7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN25    1 N25
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN18    1 N18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    CC3             48
HETNAM     CC3 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-
HETNAM   2 CC3 YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
FORMUL      CC3    C21 H18 F3 N5 O1

RESIDUE   CC4     13
CONECT      C4     3 O1   C2   OXT
CONECT      O1     1 C4
CONECT      C2     3 C4   C3   C1
CONECT      C3     3 C2  H31C H32C
CONECT      C1     4 C2   SE  H11C H12C
CONECT      SE     2 C1   HSE
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HSE    1 SE
CONECT      OXT    2 C4   HXT
CONECT      HXT    1 OXT
END   
HET    CC4             13
HETNAM     CC4 2-(SELANYLMETHYL)PROP-2-ENOIC ACID
FORMUL      CC4    C4 H6 O2 Se1

RESIDUE   CC5     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2'  HA
CONECT      O3'    2 C3'  HB
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HA     1 O2'
CONECT      HB     1 O3'
END   
HET    CC5             28
HETNAM     CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE
FORMUL      CC5    C9 H11 N5 O3

RESIDUE   CC6     31
CONECT      OAO    2 CAI  H1
CONECT      CAI    3 OAO  CAH  CAJ
CONECT      CAH    3 CAI  OAN  CAE
CONECT      OAN    1 CAH
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  OAL  CAC
CONECT      OAL    2 CAD  H2
CONECT      CAC    3 CAD  CAB  H3
CONECT      CAB    3 CAC  OAM  CAA
CONECT      OAM    2 CAB  H4
CONECT      CAA    3 CAB  CAF  H5
CONECT      CAF    3 CAE  CAA  OAG
CONECT      OAG    2 CAF  CAJ
CONECT      CAJ    3 CAI  OAG  CAK
CONECT      CAK    3 CAJ  CAP  CAQ
CONECT      CAP    3 CAK  CAT  H6
CONECT      CAT    3 CAP  CAS  H7
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAS  CAQ  H9
CONECT      CAQ    3 CAK  CAR  OAU
CONECT      OAU    2 CAQ  H10
CONECT      H1     1 OAO
CONECT      H2     1 OAL
CONECT      H3     1 CAC
CONECT      H4     1 OAM
CONECT      H5     1 CAA
CONECT      H6     1 CAP
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 OAU
END   
HET    CC6             31
HETNAM     CC6 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-
HETNAM   2 CC6 one
FORMUL      CC6    C15 H10 O6

RESIDUE   CC7     32
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O2P  O1P  O3'
CONECT      O2P    2 P   HO2P
CONECT      O1P    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    CC7             32
HETNAM     CC7 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetr
HETNAM   2 CC7 ahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimi
HETNAM   3 CC7 din-2(1H)-one
FORMUL      CC7    C9 H12 N3 O7 P1

RESIDUE   CC8     15
CONECT      O1     1 C4
CONECT      C4     3 O1   C2   OXT
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   S   H11C H12C
CONECT      S      2 C1   H
CONECT      C3     4 C2  H31C H32C H33C
CONECT      OXT    2 C4   HXT
CONECT      H2     1 C2
CONECT      HXT    1 OXT
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H      1 S
END   
HET    CC8             15
HETNAM     CC8 (2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
FORMUL      CC8    C4 H8 O2 S1

RESIDUE   CC9     47
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C10  C5
CONECT      C10    3 C4   C8   H3
CONECT      C8     3 C10  O3   C7
CONECT      O3     2 C8   C9
CONECT      C9     4 O3   H4   H5   H6
CONECT      C7     3 C8   O2   C6
CONECT      O2     2 C7   H7
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C11    4 C1   C12  H10  H11
CONECT      C12    3 C11  O4   C13
CONECT      O4     1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O5   C19
CONECT      O5     2 C17  C18
CONECT      C18    4 O5   H17  H18  H19
CONECT      C19    3 C17  O6   C20
CONECT      O6     2 C19  H20
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C15  C20  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 O2
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 O6
CONECT      H21    1 C20
CONECT      H22    1 C21
END   
HET    CC9             47
HETSYN     CC9 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-die
HETSYN   2 CC9 ne-3,5-dione
HETNAM     CC9 curcumin
FORMUL      CC9    C21 H20 O6

RESIDUE   CCA     44
CONECT      C1     4 O5   H2   H3   H4
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C10  C29  H9
CONECT      C10    4 C8   N12  C18  H11
CONECT      N12    4 C10  C14  C24  H13
CONECT      C14    4 N12  H15  H16  H17
CONECT      C18    4 C10  C21  H19  H20
CONECT      C21    4 C18  C24  H22  H23
CONECT      C24    4 N12  C21  C26  H25
CONECT      C26    4 C24  C29  H27  H28
CONECT      C29    4 C8   C26  O1   H30
CONECT      O1     2 C29  C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C13
CONECT      C5     3 C4   C7   H6
CONECT      C7     3 C5   C9   H8
CONECT      C9     3 C7   C11  H10
CONECT      C11    3 C9   C13  H12
CONECT      C13    3 C4   C11  H14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H13    1 N12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H30    1 C29
CONECT      H6     1 C5
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H14    1 C13
END   
HET    CCA             44
HETSYN     CCA COCAINE
HETNAM     CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARB
HETNAM   2 CCA OXYLIC ACID METHYL ESTER
FORMUL      CCA    C17 H22 N1 O4 1+

RESIDUE   CCB     29
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   O3   H2
CONECT      O3     1 C2
CONECT      C5     4 N1   C7   C10  H5
CONECT      C6     4 N1   C20  C22  H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C20    4 C6   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C6   C21 H221 H222
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    CCB             29
HETSYN     CCB N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE
HETNAM     CCB CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE
FORMUL      CCB    C10 H17 N1 O1

RESIDUE   CCC     37
CONECT      PC     4 O1C  O2C  O3'  O2'
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOC2    1 O2C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CCC             37
HETNAM     CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      CCC    C9 H13 N3 O10 P2

RESIDUE   CCD     30
CONECT      O7     2 C5   HO7
CONECT      C5     4 O7   C6   C4   HXT
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C9   C10  C8
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1   H81  H82  H83
CONECT      HO7    1 O7
CONECT      HXT    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CCD             30
HETNAM     CCD (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
FORMUL      CCD    C8 H20 N1 O1 1+

RESIDUE   CCE     25
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   O7   N6
CONECT      O7     1 C5
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H101 H102 H103
CONECT      N6     3 C5  H6N1 H6N2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    CCE             25
HETSYN     CCE CARBAMYL-CHOLINE
HETNAM     CCE 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM
FORMUL      CCE    C6 H15 N2 O2 1+

RESIDUE   CCH     73
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  OBB  HAB
CONECT      OBB    1 CAB
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO1D    1 O1D
END   
HET    CCH             73
HETSYN     CCH CLOROCRUORO HEM
HETNAM     CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-POR
HETNAM   2 CCH PHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON
FORMUL      CCH    C33 H30 Fe1 N4 O5

RESIDUE   CCI    120
CONECT      C1D    4 C2D  OCD  OD   H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  OD   H5D
CONECT      C6D    4 C5D H6D1 H6D2 H6D3
CONECT      OCD    2 C1D  C4C
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D  C7D
CONECT      O4D    2 C4D HOD4
CONECT      OD     2 C1D  C5D
CONECT      C7D    4 O3D H7D1 H7D2 H7D3
CONECT      C3C    3 C4C  C2C  I
CONECT      C4C    3 OCD  C3C  C5C
CONECT      C5C    3 C4C  C6C  O5C
CONECT      C6C    3 C5C  C1C  O6C
CONECT      C1C    3 C6C  C2C  CBC
CONECT      C2C    3 C3C  C1C  C7C
CONECT      I      1 C3C
CONECT      O5C    2 C5C  C8C
CONECT      C8C    4 O5C H8C1 H8C2 H8C3
CONECT      O6C    2 C6C  C9C
CONECT      C9C    4 O6C H9C1 H9C2 H9C3
CONECT      C7C    4 C2C H7C1 H7C2 H7C3
CONECT      CBC    3 C1C  OBC  SBC
CONECT      OBC    1 CBC
CONECT      SBC    2 CBC  C4B
CONECT      C1B    4 C2B  OAB  OB   H1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 SBC  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  OB   H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      OAB    2 C1B  NAB
CONECT      O3B    2 C3B HOB3
CONECT      OB     2 C1B  C5B
CONECT      C1A    4 C2A  ORA  OA   H1A
CONECT      C2A    4 C1A  C3A  OEA  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  NAB  H4A
CONECT      C5A    4 C4A  C6A  OA   H5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      ORA    2 C1A  CAN
CONECT      OEA    2 C2A  C1E
CONECT      O3A    2 C3A HOA3
CONECT      NAB    3 OAB  C4A  HAB
CONECT      OA     2 C1A  C5A
CONECT      CAN    4 ORA HAN1 HAN2 HAN3
CONECT      C1E    4 OEA  C2E  OE   H1E
CONECT      C2E    4 C1E  C3E H2E1 H2E2
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  N4E  H4E
CONECT      C5E    4 C4E  OE  H5E1 H5E2
CONECT      O3E    2 C3E  C6E
CONECT      C6E    4 O3E H6E1 H6E2 H6E3
CONECT      N4E    3 C4E  C7E HNE2
CONECT      C7E    4 N4E  C8E H7E1 H7E2
CONECT      C8E    4 C7E H8E1 H8E2 H8E3
CONECT      OE     2 C1E  C5E
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     H6D3    1 C6D
CONECT     HOD2    1 O2D
CONECT     HOD4    1 O4D
CONECT     H7D1    1 C7D
CONECT     H7D2    1 C7D
CONECT     H7D3    1 C7D
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT     H9C3    1 C9C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT      H1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     HOB3    1 O3B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     HOA3    1 O3A
CONECT      HAB    1 NAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H1E    1 C1E
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H6E3    1 C6E
CONECT     HNE2    1 N4E
CONECT     H7E1    1 C7E
CONECT     H7E2    1 C7E
CONECT     H8E1    1 C8E
CONECT     H8E2    1 C8E
CONECT     H8E3    1 C8E
END   
HET    CCI            120
HETNAM     CCI CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
FORMUL      CCI    C38 H61 I1 N2 O17 S1

RESIDUE   CCK     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   N4   N13
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N15
CONECT      C6     3 N1   C5   H6
CONECT      N13    3 C3   C17  N20
CONECT      N15    3 C5   C26  C29
CONECT      C17    3 N13  C18  C38
CONECT      C18    3 C17  C19  C35
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 N13  C19
CONECT      C26    3 N15  C27  H26
CONECT      C27    3 C26  C28  C57
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 N15  C28  H29
CONECT      C35    3 C18  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  N44
CONECT      C38    3 C17  C37  H38
CONECT      N44    3 C37  C46 HN44
CONECT      C46    4 N44  C48  C51  H46
CONECT      C48    4 C46  H48 H48A H48B
CONECT      C51    4 C46  H51 H51A H51B
CONECT      C57    4 C27  C59  H57 H57A
CONECT      C59    3 C57  O61  O63
CONECT      O61    1 C59
CONECT      O63    2 C59 HO63
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     HN44    1 N44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO63    1 O63
END   
HET    CCK             48
HETNAM     CCK [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin
HETNAM   2 CCK -2-yl)-1H-pyrrol-3-yl]acetic acid
FORMUL      CCK    C20 H20 N6 O2

RESIDUE   CCL     40
CONECT      CAK    4 CAG  CAR HAK1 HAK2
CONECT      CAG    4 CAK  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAL HAH1 HAH2
CONECT      CAL    4 CAH  CAR HAL1 HAL2
CONECT      CAR    4 CAK  CAL  OAN  HAR
CONECT      OAN    2 CAR  CAP
CONECT      CAP    3 OAN  OAC  NAM
CONECT      OAC    1 CAP
CONECT      NAM    3 CAP  CAI HNAM
CONECT      CAI    4 NAM  CAE HAI1 HAI2
CONECT      CAE    4 CAI  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CB  HAF1 HAF2
CONECT      CB     4 CAF  CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAR    1 CAR
CONECT     HNAM    1 NAM
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    CCL             40
HETNAM     CCL N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE
FORMUL      CCL    C12 H22 N2 O4

RESIDUE   CCM     21
CONECT      CH2    4 CA  HH21 HH22 HH23
CONECT      CA     4 CH2  CB1  CB2  C
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG1    4 CB1  CG2 HG11 HG12
CONECT      CG2    4 CB2  CG1 HG21 HG22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HXT    1 OXT
END   
HET    CCM             21
HETNAM     CCM 1-METHYL-1-CARBOXY-CYCLOPENTANE
FORMUL      CCM    C7 H12 O2

RESIDUE   CCN      6
CONECT      N      1 C1
CONECT      C1     2 N    C2
CONECT      C2     4 C1   H21  H22  H23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CCN              6
HETNAM     CCN ACETONITRILE
FORMUL      CCN    C2 H3 N1

RESIDUE   CCO     24
CONECT      C1     3 C2   C6   C1A
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C1   C5   HC6
CONECT      CL5    1 C5
CONECT      O1     2 C2A  N2
CONECT      C2A    3 O1   S3   N3
CONECT      S3     2 C2A  C1B
CONECT      N3     2 C2A  C1A
CONECT      C1A    3 C1   N3   N2
CONECT      N2     2 O1   C1A
CONECT      C1B    4 S3   C   H1B1 H1B2
CONECT      C      3 C1B  O2   O3
CONECT      O2     2 C    HO2
CONECT      O3     1 C
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      HO2    1 O2
END   
HET    CCO             24
HETNAM     CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
FORMUL      CCO    C10 H7 Cl1 N2 O3 S1

RESIDUE   CCP     19
CONECT      P      4 O1P  O2P  O3P  C1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1     4 P    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    CCP             19
HETNAM     CCP BUTYLPHOSPHONATE
FORMUL      CCP    C4 H11 O3 P1

RESIDUE   CCQ    107
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1P
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     4 C4   C5C  C5B  C5A
CONECT      C5C    4 N5  H5C1 H5C2 H5C3
CONECT      C5B    4 N5  H5B1 H5B2 H5B3
CONECT      C5A    4 N5  H5A1 H5A2 H5A3
CONECT      O3     2 C3   HO3
CONECT      S1P    2 C1   C2P
CONECT      C2P    4 S1P  C3P  H11  H12
CONECT      C3P    4 C2P  N4P  H31  H32
CONECT      N4P    3 C3P  C5P  HN4
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H61  H62
CONECT      C7P    4 C6P  N8P  H71  H72
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H10
CONECT      OAP    2 CAP  H1
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5D
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5D    2 P1A  C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  C3D  O4D  H4'
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D  HO8
CONECT      O9A    2 P3D  HO9
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D  H4
CONECT      C1D    4 C2D  O4D  N9A  H1'
CONECT      O4D    2 C4D  C1D
CONECT      N9A    3 C1D  C4A  C8A
CONECT      C4A    3 N9A  C5X  N3A
CONECT      C5X    3 C4A  N7A  C6A
CONECT      N7A    2 C5X  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C6A    3 C5X  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C4A  C2A
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      HO3    1 O3
CONECT      H11    1 C2P
CONECT      H12    1 C2P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      HN4    1 N4P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      HN8    1 N8P
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H2'    1 C2D
CONECT      H4     1 O2D
CONECT      H1'    1 C1D
CONECT      H8     1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C2A
END   
HET    CCQ            107
HETSYN     CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-O
HETSYN   2 CCQ XO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3
HETSYN   3 CCQ -HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIO
HETSYN   4 CCQ XO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSIN
HETSYN   5 CCQ E
HETNAM     CCQ L-CARNITINYL-COA INNER SALT
FORMUL      CCQ    C28 H49 N8 O18 P3 S1

RESIDUE   CCR     81
CONECT      S20    4 O21  O22  C11  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C11    3 S20  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O11
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15  C10
CONECT      C17    4 C12 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C10    4 C16 H101 H102 H103
CONECT      O11    2 C14  C19
CONECT      C19    4 O11 H191 H192 H193
CONECT      N23    3 S20  C30 H231
CONECT      C30    4 N23  C35  C31 H301
CONECT      C35    3 C30  O36  N40
CONECT      O36    1 C35
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32 H341
CONECT      N40    3 C35  C41 H401
CONECT      C41    4 N40  C42  C44 H411
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      C44    4 C41  C51 H441 H442
CONECT      C51    3 C44  C52  C56
CONECT      C52    3 C51  C53 H521
CONECT      C56    3 C51  C55 H561
CONECT      C53    3 C52  C54 H531
CONECT      C55    3 C56  C54 H551
CONECT      C54    3 C53  C55  C57
CONECT      C57    3 C54  N59  N58
CONECT      N59    2 C57 H591
CONECT      N58    3 C57 H581 H582
CONECT      N60    3 C42  C61  C65
CONECT      C61    4 N60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 N60  C64 H651 H652
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H231    1 N23
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 O34
CONECT     H401    1 N40
CONECT     H411    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H521    1 C52
CONECT     H561    1 C56
CONECT     H531    1 C53
CONECT     H551    1 C55
CONECT     H591    1 N59
CONECT     H581    1 N58
CONECT     H582    1 N58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
END   
HET    CCR             81
HETSYN     CCR CRC200 (CHIRON-BEHRING)
HETNAM     CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPAR
HETNAM   2 CCR TYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE
FORMUL      CCR    C29 H39 N5 O7 S1

RESIDUE   CCS     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE   HZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ2    1 OZ2
CONECT      HXT    1 OXT
END   
HET    CCS             20
HETNAM     CCS CARBOXYMETHYLATED CYSTEINE
FORMUL      CCS    C5 H9 N1 O4 S1

RESIDUE   CCT     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S11  C14
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C7   C10
CONECT      C12    2 C2   N13
CONECT      N13    1 C12
CONECT      C14    3 C7   O15  O16
CONECT      O15    2 C14  H15
CONECT      O16    1 C14
CONECT      N17    3 C8   S18  H17
CONECT      S18    4 N17  C20  O26  O27
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 S18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C19 H251 H252 H253
CONECT      O26    1 S18
CONECT      O27    1 S18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 O15
CONECT      H17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    CCT             41
HETNAM     CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}TH
HETNAM   2 CCT IOPHENE-2-CARBOXYLIC ACID
FORMUL      CCT    C19 H14 N2 O4 S2

RESIDUE   CCU     16
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 O4   O3   C5
CONECT      O4     1 C6
CONECT      O3     2 C6   HO3
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    CCU             16
HETSYN     CCU CIS,CIS-MUCONIC ACID
HETNAM     CCU (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID
FORMUL      CCU    C6 H6 O4

RESIDUE   CCV     29
CONECT      N1     3 C1   C5   H1
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H2
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 N1   C3   C11
CONECT      C11    4 C5   C12 H112 H111
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  O3  H132 H131
CONECT      C14    4 C12  O4  H142 H141
CONECT      O3     2 C13  H3
CONECT      O4     2 C14  H4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H3     1 O3
CONECT      H4     1 O4
END   
HET    CCV             29
HETSYN     CCV 6-(DIHYDROXY-ISOBUTYL)-THYMINE
HETNAM     CCV 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3
HETNAM   2 CCV H)-PYRIMIDINEDIONE
FORMUL      CCV    C9 H14 N2 O4

RESIDUE   CCW     33
CONECT      OA1    2 C    HA1
CONECT      C      3 OA1  OA2  CA
CONECT      OA2    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     2 CD   C1
CONECT      C1     3 NE   NH1  C2
CONECT      NH1    3 C1  HH11 HH12
CONECT      C2     4 C1   S3  H21C H22C
CONECT      S3     4 C2   O6   O5   C4
CONECT      O6     1 S3
CONECT      O5     1 S3
CONECT      C4     4 S3  H41C H42C H43C
CONECT      HA1    1 OA1
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    CCW             33
HETNAM     CCW (S)-2-Amino-5-(2-(methylsulfonyl)acetimidamido)pentanoi
HETNAM   2 CCW c acid
FORMUL      CCW    C8 H17 N3 O4 S1

RESIDUE   CCX     63
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   N9
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C11
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C1   C8   C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C2   C8   HN9
CONECT      C10    4 C7   C13  H10 H10A
CONECT      C11    2 C5   N12
CONECT      N12    1 C11
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N20  H15 H15A
CONECT      C16    4 C17  C18  H16 H16A
CONECT      C17    4 C16  C19  N22  H17
CONECT      C18    4 C16  N20  H18 H18A
CONECT      C19    4 C17  C21  H19 H19A
CONECT      N20    3 C15  C18  C21
CONECT      C21    4 C19  N20  H21 H21A
CONECT      N22    3 C17  C23 HN22
CONECT      C23    3 N22  C24  O35
CONECT      C24    3 C23  C28  C29
CONECT      C25    3 C26  C27  H25
CONECT      C26    3 C25  C28  C30
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C24  C26  N32
CONECT      C29    3 C24  C27  H29
CONECT      C30    3 C26  C31  C33
CONECT      C31    3 C30  N32  H31
CONECT      N32    3 C28  C31 HN32
CONECT      C33    2 C30  N34
CONECT      N34    1 C33
CONECT      O35    1 C23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN32    1 N32
END   
HET    CCX             63
HETSYN     CCX 3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-i
HETSYN   2 CCX ndol-3-yl)-butyl]-piperidin-4-yl}-amide
HETNAM     CCX 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-
HETNAM   2 CCX 4-yl}-1H-indole-7-carboxamide
FORMUL      CCX    C28 H28 N6 O1

RESIDUE   CCY     41
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  SG  HB11 HB12
CONECT      SG     2 CB1  HSG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT      OXT    2 C3   HXT
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HSG    1 SG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    CCY             41
HETNAM     CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ET
HETNAM   2 CCY HANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE
FORMUL      CCY    C14 H19 N3 O4 S1

RESIDUE   CCZ     35
CONECT      P      4 C8   OP1  OP2  OP3
CONECT      C1     3 N1   C2   N2
CONECT      N1     2 C1   HN1
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C1   HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 P    C5   H8   H8A
CONECT      C01    3 C02  C06  OP2
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      OP1    1 P
CONECT      OP2    2 P    C01
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
xxCONECT     HOP3    1 OP3
END   
HET    CCZ             35
HETSYN     CCZ phenyl Benzamidine Phosphonate
HETNAM     CCZ phenyl (4-carbamimidoylbenzyl)phosphonate
FORMUL      CCZ    C14 H15 N2 O3 P1

RESIDUE    CD      1
END   
HET    CD               1
HETNAM     CD  CADMIUM ION
FORMUL      CD     Cd1 2+

RESIDUE   CD0     55
CONECT      C11    3 C08  C16  O01
CONECT      C12    3 C08  C17  O02
CONECT      C21    4 C22  C20  H1   H2
CONECT      C22    4 C21  C23  H3   H4
CONECT      C03    4 C04  C05  C10  H5
CONECT      C04    4 C03  C07  C08  H6
CONECT      C05    4 C03  C06  H7   H8
CONECT      C06    4 C05  C09  H9   H10
CONECT      C07    4 C04  C09  H11  H12
CONECT      C08    3 C11  C12  C04
CONECT      C09    4 C06  C07  C13  H13
CONECT      C10    3 C03  C14  C19
CONECT      C13    4 C09  H14  H15  H16
CONECT      C14    4 C10  H17  H18  H19
CONECT      C15    3 C16  C17  C18
CONECT      C16    3 C11  C15  H20
CONECT      C17    3 C12  C15  H21
CONECT      C18    4 C15  C20  H22  H23
CONECT      C19    3 C10  H24  H25
CONECT      C20    4 C21  C18  H26  H27
CONECT      C23    4 C22  H28  H29  H30
CONECT      O01    2 C11  H31
CONECT      O02    2 C12  H32
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C09
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 O01
CONECT      H32    1 O02
END   
HET    CD0             55
HETNAM     CD0 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-
HETNAM   2 CD0 pentylbenzene-1,3-diol
FORMUL      CD0    C21 H32 O2

RESIDUE   CD1      4
CONECT      CD     1 O1
CONECT      O1     3 CD  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    CD1              4
HETNAM     CD1 CADMIUM ION, 1 WATER COORDINATED
FORMUL      CD1    Cd1 H2 O1 2+

RESIDUE   CD2     44
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C5   C9
CONECT      C11    3 C8   N12  C16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  N19
CONECT      C18    3 C17  C21  H18
CONECT      N19    2 C17  N20
CONECT      N20    3 N19  C21  C24
CONECT      C21    3 C18  N20  C22
CONECT      C22    3 C21  O25  O27
CONECT      C23    4 C24  N26  H23 H23A
CONECT      C24    4 N20  C23  H24 H24A
CONECT      O25    2 C22 HO25
CONECT      N26    3 C23 HN26 HN2A
CONECT      O27    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
END   
HET    CD2             44
HETNAM     CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-p
HETNAM   2 CD2 yrazole-5-carboxylic acid
FORMUL      CD2    C20 H17 N5 O2

RESIDUE   CD3     10
CONECT      CD     3 O1   O2   O3
CONECT      O1     3 CD  HO11 HO12
CONECT      O2     3 CD  HO21 HO22
CONECT      O3     3 CD  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    CD3             10
HETNAM     CD3 CADMIUM ION, 3 WATERS COORDINATED
FORMUL      CD3    Cd1 H6 O3 2+

RESIDUE   CD4    210
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    3 C13  O1   O2
CONECT      O1     1 C14
CONECT      O2     2 C14  C15
CONECT      C15    4 O2   C16  C28  H28
CONECT      C16    4 C15  O3   H29  H30
CONECT      O3     2 C16  C17
CONECT      C17    3 O3   O4   C18
CONECT      O4     1 C17
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  C24  H41  H42
CONECT      C24    4 C23  C25  H43  H44
CONECT      C25    4 C24  C26  H45  H46
CONECT      C26    4 C25  C27  H47  H48
CONECT      C27    4 C26  C60  H49  H50
CONECT      C28    4 C15  O5   H51  H52
CONECT      O5     2 C28  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1  H125
CONECT      O7     1 P1
CONECT      O8     2 P1   C29
CONECT      C29    4 O8   C30  H53  H54
CONECT      C30    4 C29  O9   C31  H55
CONECT      O9     2 C30  H56
CONECT      C31    4 C30  O10  H57  H58
CONECT      O10    2 C31  P2
CONECT      P2     4 O10  O11  O12  O13
CONECT      O11    2 P2  H126
CONECT      O12    1 P2
CONECT      O13    2 P2   C32
CONECT      C32    4 O13  C33  H59  H60
CONECT      C33    4 C32  C34  O16  H61
CONECT      C34    4 C33  O14  H62  H63
CONECT      O14    2 C34  C35
CONECT      C35    3 O14  O15  C36
CONECT      O15    1 C35
CONECT      C36    4 C35  C37  H64  H65
CONECT      C37    4 C36  C38  H66  H67
CONECT      C38    4 C37  C39  H68  H69
CONECT      C39    4 C38  C40  H70  H71
CONECT      C40    4 C39  C41  H72  H73
CONECT      C41    4 C40  C42  H74  H75
CONECT      C42    4 C41  C43  H76  H77
CONECT      C43    4 C42  C44  H78  H79
CONECT      C44    4 C43  C45  H80  H81
CONECT      C45    4 C44  C63  H82  H83
CONECT      O16    2 C33  C46
CONECT      C46    3 O16  O17  C47
CONECT      O17    1 C46
CONECT      C47    4 C46  C48  H84  H85
CONECT      C48    4 C47  C49  H86  H87
CONECT      C49    4 C48  C50  H88  H89
CONECT      C50    4 C49  C51  H90  H91
CONECT      C51    4 C50  C52  H92  H93
CONECT      C52    4 C51  C53  H94  H95
CONECT      C53    4 C52  C54  H96  H97
CONECT      C54    4 C53  C55  H98  H99
CONECT      C55    4 C54  C56 H100 H101
CONECT      C56    4 C55  C57 H102 H103
CONECT      C57    4 C56  C58 H104 H105
CONECT      C58    4 C57  C59 H106 H107
CONECT      C59    4 C58 H108 H109 H110
CONECT      C60    4 C27  C61 H111 H112
CONECT      C61    4 C60  C62 H113 H114
CONECT      C62    4 C61 H115 H116 H117
CONECT      C63    4 C45  C64 H118 H119
CONECT      C64    4 C63  C65 H120 H121
CONECT      C65    4 C64 H122 H123 H124
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C26
CONECT      H49    1 C27
CONECT      H50    1 C27
CONECT      H51    1 C28
CONECT      H52    1 C28
CONECT      H53    1 C29
CONECT      H54    1 C29
CONECT      H55    1 C30
CONECT      H56    1 O9
CONECT      H57    1 C31
CONECT      H58    1 C31
CONECT      H59    1 C32
CONECT      H60    1 C32
CONECT      H61    1 C33
CONECT      H62    1 C34
CONECT      H63    1 C34
CONECT      H64    1 C36
CONECT      H65    1 C36
CONECT      H66    1 C37
CONECT      H67    1 C37
CONECT      H68    1 C38
CONECT      H69    1 C38
CONECT      H70    1 C39
CONECT      H71    1 C39
CONECT      H72    1 C40
CONECT      H73    1 C40
CONECT      H74    1 C41
CONECT      H75    1 C41
CONECT      H76    1 C42
CONECT      H77    1 C42
CONECT      H78    1 C43
CONECT      H79    1 C43
CONECT      H80    1 C44
CONECT      H81    1 C44
CONECT      H82    1 C45
CONECT      H83    1 C45
CONECT      H84    1 C47
CONECT      H85    1 C47
CONECT      H86    1 C48
CONECT      H87    1 C48
CONECT      H88    1 C49
CONECT      H89    1 C49
CONECT      H90    1 C50
CONECT      H91    1 C50
CONECT      H92    1 C51
CONECT      H93    1 C51
CONECT      H94    1 C52
CONECT      H95    1 C52
CONECT      H96    1 C53
CONECT      H97    1 C53
CONECT      H98    1 C54
CONECT      H99    1 C54
CONECT     H100    1 C55
CONECT     H101    1 C55
CONECT     H102    1 C56
CONECT     H103    1 C56
CONECT     H104    1 C57
CONECT     H105    1 C57
CONECT     H106    1 C58
CONECT     H107    1 C58
CONECT     H108    1 C59
CONECT     H109    1 C59
CONECT     H110    1 C59
CONECT     H111    1 C60
CONECT     H112    1 C60
CONECT     H113    1 C61
CONECT     H114    1 C61
CONECT     H115    1 C62
CONECT     H116    1 C62
CONECT     H117    1 C62
CONECT     H118    1 C63
CONECT     H119    1 C63
CONECT     H120    1 C64
CONECT     H121    1 C64
CONECT     H122    1 C65
CONECT     H123    1 C65
CONECT     H124    1 C65
xxCONECT     H125    1 O6
xxCONECT     H126    1 O11
END   
HET    CD4            210
HETSYN     CD4 tetramyristoyl-cardiolipin
HETNAM     CD4 (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2
HETNAM   2 CD4 ,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-di
HETNAM   3 CD4 phosphatriacont-1-yl tetradecanoate
FORMUL      CD4    C65 H126 O17 P2

RESIDUE   CD5     16
CONECT      O1     3 CD  HO11 HO12
CONECT      O2     3 CD  HO21 HO22
CONECT      O3     3 CD  HO31 HO32
CONECT      O4     3 CD  HO41 HO42
CONECT      O5     3 CD  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    CD5             16
HETNAM     CD5 CADMIUM ION, 5 WATERS COORDINATED
FORMUL      CD5    Cd1 H10 O5 2+

RESIDUE   CD6     39
CONECT      CAA    3 CAW  HAA HAAA
CONECT      OAE    2 CAX HOAE
CONECT      OAF    1 CAY
CONECT      OAG    1 CAZ
CONECT      OAH    1 CAX
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAL    3 CAJ  CBB  HAL
CONECT      CAM    3 CAK  CBB  HAM
CONECT      CAN    4 SAU  CAW  HAN HANA
CONECT      CAP    4 CAY  CBB  HAP HAPA
CONECT      NAQ    2 CBA  CBD
CONECT      NAS    3 CAY  CBE HNAS
CONECT      SAU    2 CAN  CBD
CONECT      CAW    3 CAA  CAN  CBA
CONECT      CAX    3 OAE  OAH  CBA
CONECT      CAY    3 OAF  CAP  NAS
CONECT      CAZ    3 OAG  CBE  HAZ
CONECT      CBA    3 NAQ  CAW  CAX
CONECT      CBB    3 CAL  CAM  CAP
CONECT      CBD    4 NAQ  SAU  CBE  HBD
CONECT      CBE    4 NAS  CAZ  CBD  HBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HOAE    1 OAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
END   
HET    CD6             39
HETNAM     CD6 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino
HETNAM   2 CD6 ]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      CD6    C16 H16 N2 O4 S1

RESIDUE   CD7     44
CONECT      OAB    1 CAE
CONECT      CAE    3 OAB  N    H1
CONECT      N      3 CAE  CAL  CA
CONECT      CAL    4 N    CAP  H2   H3
CONECT      CAP    3 CAL  NAA  CAH
CONECT      NAA    2 CAP  H4
CONECT      CAH    4 CAP  CB   H5   H6
CONECT      CB     4 CAH  CA   H7   H8
CONECT      CA     4 N    CB   C    H9
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      NAO    3 C    NAN  H10
CONECT      NAN    3 NAO  CAQ  H11
CONECT      CAQ    3 NAN  OAC  CAS
CONECT      OAC    1 CAQ
CONECT      CAS    4 CAQ  CAI  CAK  H12
CONECT      CAI    4 CAS  CAF  H13  H14
CONECT      CAF    4 CAI  NAM  H15  H16
CONECT      NAM    3 CAF  CAK  O1
CONECT      CAK    4 CAS  NAM  H19  H20
CONECT      H1     1 CAE
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 NAA
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CA
CONECT      H10    1 NAO
CONECT      H11    1 NAN
CONECT      H12    1 CAS
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      O1     2 NAM  S1
CONECT      H19    1 CAK
CONECT      H20    1 CAK
CONECT      S1     4 O1   O3   O2   O4
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      O4     2 S1   H17
CONECT      H17    1 O4
END   
HET    CD7             44
HETSYN     CD7 open form - WCK 5153
HETNAM     CD7 (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidi
HETNAM   2 CD7 ne-3-carbonyl]piperidine-2-carbohydrazide
FORMUL      CD7    C12 H19 N5 O7 S1

RESIDUE   CD8     40
CONECT      CAA    3 CAX  HAA HAAA
CONECT      CAC    4 OAT  HAC HACA HACB
CONECT      OAF    1 CAY
CONECT      OAG    1 CAZ
CONECT      OAH    1 CBA
CONECT      OAI    2 CAY HOAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAO    4 SAV  CAX  HAO HAOA
CONECT      NAQ    2 CBB  CBE
CONECT      NAS    3 CAZ  CBF HNAS
CONECT      OAT    2 CAC  CBF
CONECT      SAV    2 CAO  CBE
CONECT      CAX    3 CAA  CAO  CBB
CONECT      CAY    3 OAF  OAI  CBB
CONECT      CAZ    3 OAG  NAS  CBC
CONECT      CBA    3 OAH  CBF  HBA
CONECT      CBB    3 NAQ  CAX  CAY
CONECT      CBC    3 CAM  CAN  CAZ
CONECT      CBE    4 NAQ  SAV  CBF  HBE
CONECT      CBF    4 NAS  OAT  CBA  CBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT      HBA    1 CBA
CONECT      HBE    1 CBE
END   
HET    CD8             40
HETNAM     CD8 (2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-m
HETNAM   2 CD8 ethylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic aci
HETNAM   3 CD8 d
FORMUL      CD8    C16 H16 N2 O5 S1

RESIDUE   CD9     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3  CL24
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H17  H27
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12 H111 H211
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  O23 H122 H222
CONECT      O23    2 C15  C22
CONECT     CL24    1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     HO19    1 O19
END   
HET    CD9             36
HETNAM     CD9 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,
HETNAM   2 CD9 3-benzodioxole-4-carboxylic acid
FORMUL      CD9    C17 H12 Cl1 N1 O5

RESIDUE   CDA     50
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    4 C2   C12  F13  F1
CONECT      C12    4 C11  N18 H121 H122
CONECT      F13    1 C11
CONECT      F1     1 C11
CONECT      N18    3 C12  C21  H18
CONECT      C21    3 N18  C22  N26
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C21  C25
CONECT      O28    1 C22
CONECT      C29    4 C24 H291 H292 H293
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  N46
CONECT      C43    3 C40  C44  F47
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C50  H45
CONECT      N46    2 C40  C50
CONECT      F47    1 C43
CONECT      C50    3 C45  N46  H50
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H50    1 C50
END   
HET    CDA             50
HETNAM     CDA 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO
HETNAM   2 CDA }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHY
HETNAM   3 CDA L]ACETAMIDE
FORMUL      CDA    C20 H19 F3 N6 O2

RESIDUE   CDB     55
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    4 C2   C12  F13  F1
CONECT      C12    4 C11  N18 H121 H122
CONECT      F13    1 C11
CONECT      F1     1 C11
CONECT      N18    3 C12  C21  H18
CONECT      C21    3 N18  C22  N26
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C21  C25  H26
CONECT      O28    1 C22
CONECT      C29    4 C24 H291 H292 H293
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  N46
CONECT      C43    3 C40  C44  F47
CONECT      C44    3 C43  C45  C1
CONECT      C45    3 C44  C50  H45
CONECT      N46    2 C40  C50
CONECT      F47    1 C43
CONECT      C50    3 C45  N46  H50
CONECT      C1     4 C44  H11  H12  H13
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H45    1 C45
CONECT      H50    1 C50
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CDB             55
HETNAM     CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO
HETNAM   2 CDB }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDI
HETNAM   3 CDB NYL)METHYL]ACETAMIDE
FORMUL      CDB    C21 H23 F3 N6 O2 2+

RESIDUE   CDC     57
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   C14
CONECT      O2B    1 PB
CONECT      O3B    1 PB
CONECT      C14    4 O1B  C15 H141 H142
CONECT      C15    4 C14  N11 H151 H152
CONECT      N11    4 C15  C16  C17  C18
CONECT      C16    4 N11 H161 H162 H163
CONECT      C17    4 N11 H171 H172 H173
CONECT      C18    4 N11 H181 H182 H183
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CDC             57
HETNAM     CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONI
HETNAM   2 CDC UM
FORMUL      CDC    C14 H26 N4 O11 P2

RESIDUE   CDD     49
CONECT      C1     3 N2   C6   H1
CONECT      N2     3 C1   C3   O1
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12  F13  F14
CONECT      C12    4 C11  N15 H121 H122
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C12  C18  H15
CONECT      C18    3 N15  C19  N23
CONECT      C19    3 C18  N20  O42
CONECT      N20    3 C19  C21  C24
CONECT      C21    3 N20  C22 CL43
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    4 N20  C25 H241 H242
CONECT      C25    3 C24  N28  O44
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    3 C29  C33  C37
CONECT      C33    3 C30  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C2   H35
CONECT      C2     3 C35  C37  H2
CONECT      C37    3 C30  C2   F1
CONECT      O42    1 C19
CONECT     CL43    1 C21
CONECT      O44    1 C25
CONECT      F1     1 C37
CONECT      O1     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 N15
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H2     1 C2
END   
HET    CDD             49
HETNAM     CDD 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETH
HETNAM   2 CDD YL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)MET
HETNAM   3 CDD HYL]ACETAMIDE
FORMUL      CDD    C20 H17 Cl1 F3 N5 O3

RESIDUE   CDE     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    CDE             19
HETNAM     CDE 1,2-DIMETHYL-PROPYLAMINE
FORMUL      CDE    C5 H13 N1

RESIDUE   CDF     40
CONECT      O3B    1 PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H41N H42N
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   H5
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CDF             40
HETNAM     CDF 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-AL
HETNAM   2 CDF PHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
FORMUL      CDF    C9 H15 N3 O11 P2

RESIDUE   CDG     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7  H9C1 H9C2 H9C3
CONECT      O1     2 C1   C10
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    2 C8   H8A
CONECT      O8B    1 C8
CONECT      C10    4 O1  H101 H102 H103
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      H8A    1 O8A
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CDG             34
HETNAM     CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOP
HETNAM   2 CDG YRANOSIDE
FORMUL      CDG    C10 H16 O8

RESIDUE   CDH     47
CONECT      O43    1 C31
CONECT      C31    3 O43  O42  C30
CONECT      O42    2 C31  H42
CONECT      C30    4 C31  C32  N29  H30
CONECT      C32    3 C30  C37  C33
CONECT      C37    3 C32 H371 H372
CONECT      C33    4 C32 H331 H332 H333
CONECT      N29    3 C30  C13  H29
CONECT      C13    3 N29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N30 H121
CONECT      C16    4 C12  S   H161 H162
CONECT      S      2 C16  HS
CONECT      N30    3 C12  C25 H30N
CONECT      C25    3 N30  O25  C24
CONECT      O25    1 C25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N31  C20 H211
CONECT      N31    3 C21 H311 H312
CONECT      C20    3 C21  O20  O21
CONECT      O20    1 C20
CONECT      O21    2 C20  H21
CONECT      H42    1 O42
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H29    1 N29
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS     1 S
CONECT     H30N    1 N30
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H21    1 O21
END   
HET    CDH             47
HETNAM     CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE
FORMUL      CDH    C14 H23 N3 O6 S1

RESIDUE   CDI     28
CONECT      C4     4 C3   O2  HC41 HC42
CONECT      C3     4 C4   OB4  C2   C5
CONECT      OB4    2 C3   PB
CONECT      PB     4 OB4  OB2  OB3  OB1
CONECT      OB2    2 PB  HB2O
CONECT      OB3    1 PB
CONECT      PA     4 OA3  OA1  OA2  OB1
CONECT      OA3    2 PA   C1
CONECT      OA1    2 PA  HA1O
CONECT      OA2    1 PA
CONECT      C1     4 OA3  C2  HC11 HC12
CONECT      C2     4 C3   C1   O1   HC2
CONECT      O1     2 C2   HO1
CONECT      C5     4 C3  HC51 HC52 HC53
CONECT      O2     2 C4   HO2
CONECT      OB1    2 PB   PA
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT     HB2O    1 OB2
xxCONECT     HA1O    1 OA1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT      HO2    1 O2
END   
HET    CDI             28
HETNAM     CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE
FORMUL      CDI    C5 H12 O9 P2

RESIDUE   CDJ     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   CAH
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3  H71N H72N
CONECT      C11    3 C5   N12  O13
CONECT      N12    3 C11  CAI  H12
CONECT      O13    1 C11
CONECT      C14    3 C15  C19  CAI
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      CL     1 C17
CONECT      CAI    3 N12  C14  CAH
CONECT      CAH    3 C4   CAI  HAH
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      HAH    1 CAH
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H18    1 C18
END   
HET    CDJ             30
HETNAM     CDJ 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
FORMUL      CDJ    C15 H11 Cl1 N2 O1

RESIDUE   CDK     50
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    3 C17  N4   C15
CONECT      N4     3 C16  C13  C14
CONECT      C13    4 N4  H131 H132 H133
CONECT      C14    3 N4   O3   S1
CONECT      O3     1 C14
CONECT      S1     2 C14  C15
CONECT      C15    3 C16  S1   C
CONECT      C      3 C15  N    C12
CONECT      N      2 C    C1
CONECT      C12    3 C    C11  H12
CONECT      C11    3 C12  N3   H11
CONECT      N3     2 C11  C1
CONECT      C1     3 N    N3   N1
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C9   C3
CONECT      C9     3 C2   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   S
CONECT      S      4 C5   O1   O2   N2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N2     3 S    C6   H2
CONECT      C6     4 N2   C7  H61C H62C
CONECT      C7     4 C6   O   H71C H72C
CONECT      O      2 C7   C8
CONECT      C8     4 O   H81C H82C H83C
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H2     1 N2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    CDK             50
HETNAM     CDK 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRI
HETNAM   2 CDK MIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE
FORMUL      CDK    C18 H21 N5 O4 S2

RESIDUE   CDL    256
CONECT      C1     4 O1   CA2  CB2  H1
CONECT      O1     2 C1  H1O1
CONECT      CA2    4 C1   OA2 HA22 HA21
CONECT      OA2    2 CA2  PA1
CONECT      PA1    4 OA2  OA3  OA4  OA5
CONECT      OA3    1 PA1
CONECT      OA4    1 PA1
CONECT      OA5    2 PA1  CA3
CONECT      CA3    4 OA5  CA4 HA32 HA31
CONECT      CA4    4 CA3  OA6  CA6  HA4
CONECT      OA6    2 CA4  CA5
CONECT      CA5    3 OA6  OA7  C11
CONECT      OA7    1 CA5
CONECT      C11    4 CA5  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26 H273 H272 H271
CONECT      CA6    4 CA4  OA8 HA62 HA61
CONECT      OA8    2 CA6  CA7
CONECT      CA7    3 OA8  OA9  C31
CONECT      OA9    1 CA7
CONECT      C31    4 CA7  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46 H473 H472 H471
CONECT      CB2    4 C1   OB2 HB22 HB21
CONECT      OB2    2 CB2  PB2
CONECT      PB2    4 OB2  OB3  OB4  OB5
CONECT      OB3    1 PB2
CONECT      OB4    1 PB2
CONECT      OB5    2 PB2  CB3
CONECT      CB3    4 OB5  CB4 HB32 HB31
CONECT      CB4    4 CB3  OB6  CB6  HB4
CONECT      OB6    2 CB4  CB5
CONECT      CB5    3 OB6  OB7  C51
CONECT      OB7    1 CB5
CONECT      C51    4 CB5  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53  C55 H542 H541
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59 H582 H581
CONECT      C59    4 C58  C60 H592 H591
CONECT      C60    4 C59  C61 H602 H601
CONECT      C61    4 C60  C62 H612 H611
CONECT      C62    4 C61  C63 H622 H621
CONECT      C63    4 C62  C64 H632 H631
CONECT      C64    4 C63  C65 H642 H641
CONECT      C65    4 C64  C66 H652 H651
CONECT      C66    4 C65  C67 H662 H661
CONECT      C67    4 C66 H673 H672 H671
CONECT      CB6    4 CB4  OB8 HB62 HB61
CONECT      OB8    2 CB6  CB7
CONECT      CB7    3 OB8  OB9  C71
CONECT      OB9    1 CB7
CONECT      C71    4 CB7  C72 H712 H711
CONECT      C72    4 C71  C73 H722 H721
CONECT      C73    4 C72  C74 H732 H731
CONECT      C74    4 C73  C75 H742 H741
CONECT      C75    4 C74  C76 H752 H751
CONECT      C76    4 C75  C77 H762 H761
CONECT      C77    4 C76  C78 H772 H771
CONECT      C78    4 C77  C79 H782 H781
CONECT      C79    4 C78  C80 H792 H791
CONECT      C80    4 C79  C81 H802 H801
CONECT      C81    4 C80  C82 H812 H811
CONECT      C82    4 C81  C83 H822 H821
CONECT      C83    4 C82  C84 H832 H831
CONECT      C84    4 C83  C85 H842 H841
CONECT      C85    4 C84  C86 H852 H851
CONECT      C86    4 C85  C87 H862 H861
CONECT      C87    4 C86 H873 H872 H871
CONECT      H1     1 C1
CONECT     H1O1    1 O1
CONECT     HA22    1 CA2
CONECT     HA21    1 CA2
CONECT     HA32    1 CA3
CONECT     HA31    1 CA3
CONECT      HA4    1 CA4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     HA62    1 CA6
CONECT     HA61    1 CA6
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H473    1 C47
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     HB22    1 CB2
CONECT     HB21    1 CB2
CONECT     HB32    1 CB3
CONECT     HB31    1 CB3
CONECT      HB4    1 CB4
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H602    1 C60
CONECT     H601    1 C60
CONECT     H612    1 C61
CONECT     H611    1 C61
CONECT     H622    1 C62
CONECT     H621    1 C62
CONECT     H632    1 C63
CONECT     H631    1 C63
CONECT     H642    1 C64
CONECT     H641    1 C64
CONECT     H652    1 C65
CONECT     H651    1 C65
CONECT     H662    1 C66
CONECT     H661    1 C66
CONECT     H673    1 C67
CONECT     H672    1 C67
CONECT     H671    1 C67
CONECT     HB62    1 CB6
CONECT     HB61    1 CB6
CONECT     H712    1 C71
CONECT     H711    1 C71
CONECT     H722    1 C72
CONECT     H721    1 C72
CONECT     H732    1 C73
CONECT     H731    1 C73
CONECT     H742    1 C74
CONECT     H741    1 C74
CONECT     H752    1 C75
CONECT     H751    1 C75
CONECT     H762    1 C76
CONECT     H761    1 C76
CONECT     H772    1 C77
CONECT     H771    1 C77
CONECT     H782    1 C78
CONECT     H781    1 C78
CONECT     H792    1 C79
CONECT     H791    1 C79
CONECT     H802    1 C80
CONECT     H801    1 C80
CONECT     H812    1 C81
CONECT     H811    1 C81
CONECT     H822    1 C82
CONECT     H821    1 C82
CONECT     H832    1 C83
CONECT     H831    1 C83
CONECT     H842    1 C84
CONECT     H841    1 C84
CONECT     H852    1 C85
CONECT     H851    1 C85
CONECT     H862    1 C86
CONECT     H861    1 C86
CONECT     H873    1 C87
CONECT     H872    1 C87
CONECT     H871    1 C87
END   
HET    CDL            256
HETSYN     CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-P
HETSYN   2 CDL HOSPHO)-1',3'-SN-GLYCEROL
HETNAM     CDL CARDIOLIPIN
FORMUL      CDL    C81 H156 O17 P2 2-

RESIDUE   CDM     58
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1M
CONECT      C1M    4 O3B  C2M H1M1 H1M2
CONECT      C2M    4 C1M  O2M  C3M H2M1
CONECT      O2M    2 C2M H2M2
CONECT      C3M    4 C2M  C4M  C5M  O3M
CONECT      C4M    4 C3M  O4M H4M1 H4M2
CONECT      C5M    4 C3M H5M1 H5M2 H5M3
CONECT      O3M    2 C3M  H3M
CONECT      O4M    2 C4M  H4M
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 O2M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H3M    1 O3M
CONECT      H4M    1 O4M
END   
HET    CDM             58
HETNAM     CDM 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
FORMUL      CDM    C14 H25 N3 O14 P2

RESIDUE   CDN    197
CONECT      PB2    4 OB5  OB2  OB3  OB4
CONECT      O1     2 C1  HO11
CONECT      OB5    2 PB2  CB3
CONECT      OB2    2 PB2  CB2
CONECT      OB3    2 PB2 HB31
CONECT      OB4    1 PB2
CONECT      CB2    4 OB2  C1  HB21 HB22
CONECT      C1     4 O1   CB2  CA2 HC11
CONECT      CB3    4 OB5  CB4 HB32 HB33
CONECT      CB4    4 CB3  CB6  OB6 HB41
CONECT      CB6    4 CB4  OB8 HB61 HB62
CONECT      OB8    2 CB6  CB7
CONECT      OB9    2 CB7 HB91
CONECT      CB7    4 OB8  OB9  C71 HB71
CONECT      C71    4 CB7  C72 H711 H712
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74 H731 H732
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 C74 H751 H752 H753
CONECT      OB6    2 CB4  CB5
CONECT      OB7    2 CB5 HB7O
CONECT      CB5    4 OB6  OB7  C51 HB51
CONECT      C51    4 CB5  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C59  C61 H601 H602
CONECT      C61    4 C60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63 H641 H642 H643
CONECT      PA1    4 OA5  OA2  OA4  OA3
CONECT      OA5    2 PA1  CA3
CONECT      OA2    2 PA1  CA2
CONECT      OA4    1 PA1
CONECT      OA3    2 PA1 HA3O
CONECT      CA2    4 C1   OA2 HA21 HA22
CONECT      CA3    4 OA5  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA6  OA6 HA41
CONECT      CA6    4 CA4  OA8 HA61 HA62
CONECT      OA8    2 CA6  CA7
CONECT      OA9    2 CA7 HA91
CONECT      CA7    4 OA8  OA9  C31 HA71
CONECT      C31    4 CA7  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      OA6    2 CA4  CA5
CONECT      OA7    2 CA5 HA7O
CONECT      CA5    4 OA6  OA7  C11 HA51
CONECT      C11    4 CA5  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT     HO11    1 O1
xxCONECT     HB31    1 OB3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HC11    1 C1
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT     HB41    1 CB4
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB91    1 OB9
CONECT     HB71    1 CB7
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT     HB7O    1 OB7
CONECT     HB51    1 CB5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
xxCONECT     HA3O    1 OA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA91    1 OA9
CONECT     HA71    1 CA7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     HA7O    1 OA7
CONECT     HA51    1 CA5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    CDN            197
HETNAM     CDN CARDIOLIPIN
FORMUL      CDN    C58 H120 O17 P2

RESIDUE   CDO     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N11  H71  H72
CONECT      C8     3 C2   N9   N10
CONECT      N9     2 C8   HN9
CONECT      N10    3 C8  H101 H102
CONECT      N11    3 C7   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12  C15  N18  H13
CONECT      O14    1 C12
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C13  C17  C19
CONECT      C19    3 N18  C20  O21
CONECT      C20    4 C19  N22  C27  H20
CONECT      O21    1 C19
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    2 C24  H25
CONECT      O26    1 C24
CONECT      C27    4 C20  C28 H271 H272
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    CDO             65
HETNAM     CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLC
HETNAM   2 CDO ARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-
HETNAM   3 CDO 2-YLAMINO)ACETIC ACID
FORMUL      CDO    C23 H32 N6 O4

RESIDUE   CDP     40
CONECT      O3B    2 PB   HO3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
xxCONECT      HO3    1 O3B
END   
HET    CDP             40
HETNAM     CDP CYTIDINE-5'-DIPHOSPHATE
FORMUL      CDP    C9 H15 N3 O11 P2

RESIDUE   CDQ     39
CONECT      C1     3 C2   C6  CL25
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O24
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O24  H23 H23A
CONECT      O24    2 C15  C23
CONECT     CL25    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    CDQ             39
HETNAM     CDQ 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,
HETNAM   2 CDQ 3-dihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      CDQ    C18 H14 Cl1 N1 O5

RESIDUE   CDR     21
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   H3   H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CDR             21
HETSYN     CDR 2,3-DIDEOXYFUCOSE
HETNAM     CDR (2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol
FORMUL      CDR    C6 H12 O3

RESIDUE   CDS     53
CONECT      O23    1 C22
CONECT      C22    3 O23  C24  N21
CONECT      C24    3 C22  C28  N25
CONECT      C28    3 C24  N32  C29
CONECT      N32    2 C28  C31
CONECT      C31    3 N32  N33  S30
CONECT      N33    3 C31 H331 H332
CONECT      S30    2 C31  C29
CONECT      C29    3 C28  S30  H29
CONECT      N25    2 C24  O26
CONECT      O26    2 N25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      N21    3 C22  C7  HN21
CONECT      C7     4 N21  C8   C6   H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      C6     4 C7   S1   N5   H6
CONECT      S1     2 C6   C2
CONECT      N5     3 C6   C4   HN5
CONECT      C4     3 N5   C10  C3
CONECT      C10    3 C4   O12  O11
CONECT      O12    1 C10
CONECT      O11    2 C10 HO11
CONECT      C3     3 C4   C2   C13
CONECT      C2     4 S1   C3   H21  H22
CONECT      C13    3 C3   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C19  S16
CONECT      C19    3 C15  C20  N18
CONECT      C20    4 C19 H201 H202 H203
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  S16  H17
CONECT      S16    2 C15  C17
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H29    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN21    1 N21
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT     HO11    1 O11
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H17    1 C17
END   
HET    CDS             53
HETNAM     CDS (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(M
HETNAM   2 CDS ETHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHY
HETNAM   3 CDS L-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4
HETNAM   4 CDS -CARBOXYLIC ACID
FORMUL      CDS    C19 H20 N6 O5 S3

RESIDUE   CDT     24
CONECT      NT     3 CT   HT1  HT2
CONECT      CT     3 NT   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HT1    1 NT
CONECT      HT2    1 NT
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    CDT             24
HETSYN     CDT N-CARBAMYL-D-METHIONINE
HETNAM     CDT 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID
FORMUL      CDT    C6 H12 N2 O3 S1

RESIDUE   CDU     54
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   N1  HC51
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      N1     3 C5   C8   HN1
CONECT      C8     3 N1   O    N2
CONECT      O      1 C8
CONECT      N2     3 C8   C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CDU             54
HETNAM     CDU N-CYCLOHEXYL-N'-DECYLUREA
FORMUL      CDU    C17 H34 N2 O1

RESIDUE   CDV     23
CONECT      NT     3 CT   HT1  HT2
CONECT      CT     3 NT   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HT1    1 NT
CONECT      HT2    1 NT
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CDV             23
HETSYN     CDV N-CARBAMYL-D-VALINE
HETNAM     CDV 3-METHYL-2-UREIDO-BUTYRIC ACID
FORMUL      CDV    C6 H12 N2 O3

RESIDUE   CDW     32
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  H21  H22
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5  H41C
CONECT      C6     4 N1   N3   C5   H6
CONECT      C5     3 C4   C6  H51C
CONECT      OP3    2 P    HP3
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H6     1 C6
CONECT     H41C    1 C4
CONECT     H51C    1 C5
END   
HET    CDW             32
HETNAM     CDW (4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURAN
HETNAM   2 CDW OSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE
FORMUL      CDW    C9 H13 N2 O7 P1

RESIDUE   CDX     35
CONECT      OAO    1 CAP
CONECT      CAP    3 OAO  NAI  CAQ
CONECT      NAI    3 CAP  CAC  HAI
CONECT      CAC    3 NAI  OAB  CAD
CONECT      OAB    1 CAC
CONECT      CAD    4 CAC  NAJ HAD1 HAD2
CONECT      CAQ    4 CAP  NAJ HAQ1 HAQ2
CONECT      NAJ    3 CAD  CAQ  CAK
CONECT      CAK    4 NAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAE  NAM  HAL
CONECT      CAE    4 CAL HAE1 HAE2 HAE3
CONECT      NAM    3 CAL  CAR  CAF
CONECT      CAR    4 NAM  CAS HAR1 HAR2
CONECT      CAS    3 CAR  OAT  NAN
CONECT      OAT    1 CAS
CONECT      NAN    3 CAS  CAG  HAN
CONECT      CAG    3 NAN  CAF  OAH
CONECT      CAF    4 NAM  CAG HAF1 HAF2
CONECT      OAH    1 CAG
CONECT      HAI    1 NAI
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAL    1 CAL
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAN    1 NAN
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
END   
HET    CDX             35
HETSYN     CDX ICRF-187
HETNAM     CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIO
HETNAM   2 CDX NE
FORMUL      CDX    C11 H16 N4 O4

RESIDUE   CDY     30
CONECT      O5'    2 C5'  HO5
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' HC31 HC32
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CL   N1
CONECT      CL     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HO5    1 O5'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      H4'    1 C4'
CONECT     HC31    1 C3'
CONECT     HC32    1 C3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    CDY             30
HETNAM     CDY 2-CHLORODIDEOXYADENOSINE
FORMUL      CDY    C10 H12 Cl1 N5 O2

RESIDUE   CDZ     65
CONECT      CAC    4 CAT  HAC HACA HACB
CONECT      CAT    3 CAC  CAD  CAN
CONECT      CAD    4 CAT  HAD HADA HADB
CONECT      CAN    3 CAT  CAQ  HAN
CONECT      CAQ    4 CAN  CBC  HAQ HAQA
CONECT      CBC    4 CAQ  CAR  CAW  CAY
CONECT      CAR    4 CBC  CAO  HAR HARA
CONECT      CAO    3 CAR  CAU  HAO
CONECT      CAU    3 CAO  CAF  CAE
CONECT      CAF    4 CAU  HAF HAFA HAFB
CONECT      CAE    4 CAU  HAE HAEA HAEB
CONECT      CAW    3 CBC  OAJ  CAZ
CONECT      OAJ    2 CAW  H36
CONECT      CAY    3 CBC  OAL  CBA
CONECT      OAL    1 CAY
CONECT      CBA    3 CAY  CAV  CAX
CONECT      CAV    3 CBA  OAI  CBB
CONECT      OAI    1 CAV
CONECT      CBB    4 CAV  CAH  CAG  HBB
CONECT      CAH    4 CBB  HAH HAHA HAHB
CONECT      CAG    4 CBB  HAG HAGA HAGB
CONECT      CAX    3 CBA  OAK  CAZ
CONECT      OAK    2 CAX HOAK
CONECT      CAZ    3 CAW  CAX  CAP
CONECT      CAP    4 CAZ  CAM  HAP HAPA
CONECT      CAM    3 CAP  CAS  HAM
CONECT      CAS    3 CAM  CAB  CAA
CONECT      CAB    4 CAS  HAB HABA HABB
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAO    1 CAO
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HBB    1 CBB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HOAK    1 OAK
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAM    1 CAM
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      H36    1 OAJ
END   
HET    CDZ             65
HETNAM     CDZ 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-me
HETNAM   2 CDZ thylpropanoyl)cyclohexa-2,4-dien-1-one
FORMUL      CDZ    C25 H36 O4

RESIDUE    CE      1
END   
HET    CE               1
HETNAM     CE  CERIUM (III) ION
FORMUL      CE     Ce1 3+

RESIDUE   CE0     59
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   C8
CONECT      OXT    2 C    HXT
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   H3' H3'A H3'B
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4' HO4B
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  N16  C14  H13
CONECT      N16    3 C13  O17 HN16
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      C14    4 C13  C15  N19  H14
CONECT      C15    4 C14  S16  H15 H15A
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 HN18 HN1A
CONECT      N19    2 C14  C17
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     H3'B    1 C3'
CONECT     HO4B    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
END   
HET    CE0             59
HETNAM     CE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-
HETNAM   2 CE0 2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methox
HETNAM   3 CE0 yamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2
HETNAM   4 CE0 H-1,3-thiazine-4-carboxylic acid
FORMUL      CE0    C17 H26 N6 O8 S2

RESIDUE   CE1     95
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  H37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 O37
END   
HET    CE1             95
HETSYN     CE1 THESIT
HETNAM     CE1 O-DODECANYL OCTAETHYLENE GLYCOL
FORMUL      CE1    C28 H58 O9

RESIDUE   CE2     31
CONECT      C12    4 C7  H121 H122 H123
CONECT      C7     4 C12  C5   C13  C14
CONECT      C5     3 C7   C3   O8
CONECT      C3     3 C5   C2   C6
CONECT      C2     3 C3   O4   N1
CONECT      O4     1 C2
CONECT      N1     2 C2   O8
CONECT      O8     2 C5   N1
CONECT      C6     4 C3   C11  H61  H62
CONECT      C11    4 C6   C25  N24  H11
CONECT      C25    3 C11  O28  O27
CONECT      O28    1 C25
CONECT      O27    1 C25
CONECT      N24    4 C11 H241 H242 H243
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H243    1 N24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    CE2             31
HETSYN     CE2 (S)-ATPA; (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZO
HETSYN   2 CE2 L-4-YL)PROPIONIC ACID
HETNAM     CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE
FORMUL      CE2    C10 H15 N2 O4

RESIDUE   CE3     47
CONECT      C      4 C1   S    N    HC
CONECT      C1     4 C    C5   N1   H1
CONECT      S      2 C    C2
CONECT      C2     4 S    C3   H21  H22
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   N    C12
CONECT      N      3 C    C4   C5
CONECT      C5     3 C1   N    O
CONECT      O      1 C5
CONECT      N1     3 C1   C6   HN1
CONECT      C6     3 N1   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   N2   C14
CONECT      N2     2 C7   O1
CONECT      O1     2 N2   C8
CONECT      C8     4 O1   H81  H82  H83
CONECT      C14    3 C7   N3   C13
CONECT      N3     2 C14  C15
CONECT      C15    3 N3   N4   S1
CONECT      N4     3 C15  H41  H42
CONECT      S1     2 C15  C13
CONECT      C13    3 C14  S1   H13
CONECT      C9     4 C3   O3   H91  H92
CONECT      O3     2 C9   C10
CONECT      C10    3 O3   O4   C11
CONECT      O4     1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C4   O5   O6
CONECT      O5     1 C12
CONECT      O6     2 C12  HO6
CONECT      HC     1 C
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H13    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
END   
HET    CE3             47
HETSYN     CE3 CEFOTAXIME
HETNAM     CE3 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thi
HETNAM   2 CE3 azol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-
HETNAM   3 CE3 1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid
FORMUL      CE3    C16 H17 N5 O7 S2

RESIDUE   CE4     42
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  C24
CONECT      C03    4 C02  S04  H5   H6
CONECT      C05    4 C06  N23  S04  H7
CONECT      C06    4 C05  C20  N07  H8
CONECT      C08    3 C10  N07  O09
CONECT      C10    3 C08  C14  N11
CONECT      C13    4 O12  H9   H10  H11
CONECT      C14    3 C10  C15  N19
CONECT      C15    3 C14  S16  H12
CONECT      C17    3 N18  N19  S16
CONECT      C20    3 C06  O21  O22
CONECT      C24    3 C02  C25  N23
CONECT      C25    3 C24  O26  O27
CONECT      N07    3 C06  C08  H14
CONECT      N11    2 C10  O12
CONECT      N18    3 C17  H15  H16
CONECT      N19    2 C14  C17
CONECT      N23    2 C05  C24
CONECT      O09    1 C08
CONECT      O12    2 C13  N11
CONECT      O21    1 C20
CONECT      O22    2 C20  H19
CONECT      O26    1 C25
CONECT      O27    2 C25  H20
CONECT      S04    2 C03  C05
CONECT      S16    2 C15  C17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H14    1 N07
CONECT      H15    1 N18
CONECT      H16    1 N18
CONECT      H19    1 O22
CONECT      H20    1 O27
END   
HET    CE4             42
HETSYN     CE4 cefotaxime, hydrolyzed, C3'-cleaved, open, unbound form
HETNAM     CE4 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth
HETNAM   2 CE4 oxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,
HETNAM   3 CE4 6-dihydro -2H-1,3-thiazine-4-carboxylic acid
FORMUL      CE4    C14 H15 N5 O6 S2

RESIDUE   CE5    108
CONECT      C2A    4 C3A  C1A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A HO6A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HO6B
CONECT      C2C    4 C3C  C1C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C HO6C
CONECT      C2D    4 C3D  C1D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C5D  C1D
CONECT      O6D    2 C6D HO6D
CONECT      C2E    4 C3E  C1E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O4E    2 C4E HO4E
CONECT      O5E    2 C5E  C1E
CONECT      O6E    2 C6E HO6E
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H1B    1 C1B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1C    1 C1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT      H1D    1 C1D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT      H1E    1 C1E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO4E    1 O4E
CONECT     HO6E    1 O6E
END   
HET    CE5            108
HETNAM     CE5 CELLOPENTAOSE
FORMUL      CE5    C30 H52 O26

RESIDUE   CE6    129
CONECT      C2A    4 C3A  C1A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A HO6A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HO6B
CONECT      C2C    4 C3C  C1C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C HO6C
CONECT      C2D    4 C3D  C1D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C5D  C1D
CONECT      O6D    2 C6D HO6D
CONECT      C2E    4 C3E  C1E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O4E    2 C4E  C1F
CONECT      O5E    2 C5E  C1E
CONECT      O6E    2 C6E HO6E
CONECT      C2F    4 C3F  C1F  O2F  H2F
CONECT      C3F    4 C2F  C4F  O3F  H3F
CONECT      C4F    4 C3F  C5F  O4F  H4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      C1F    4 O4E  C2F  O5F  H1F
CONECT      O2F    2 C2F HO2F
CONECT      O3F    2 C3F HO3F
CONECT      O4F    2 C4F HO4F
CONECT      O5F    2 C5F  C1F
CONECT      O6F    2 C6F HO6F
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H1B    1 C1B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1C    1 C1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT      H1D    1 C1D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT      H1E    1 C1E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO6E    1 O6E
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT      H1F    1 C1F
CONECT     HO2F    1 O2F
CONECT     HO3F    1 O3F
CONECT     HO4F    1 O4F
CONECT     HO6F    1 O6F
END   
HET    CE6            129
HETNAM     CE6 CELLOHEXAOSE
FORMUL      CE6    C36 H62 O31

RESIDUE   CE7     20
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      ND2    3 CG  HD21 HD22
CONECT      CA     4 CB   C    N    HA
CONECT      O      2 C    H6
CONECT      C      4 CA   O    O1   OXT
CONECT      O1     2 C    H7
CONECT      CG     3 CB   ND2  OD1
CONECT      OD1    1 CG
CONECT      N      3 CA   H    H2
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HA     1 CA
CONECT      H6     1 O
CONECT      H7     1 O1
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    CE7             20
HETNAM     CE7 (3S)-3-amino-4,4,4-trihydroxybutanamide
FORMUL      CE7    C4 H10 N2 O4

RESIDUE   CE8    171
CONECT      C2A    4 C3A  C1A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A HO6A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HO6B
CONECT      C2C    4 C3C  C1C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C HO6C
CONECT      C2D    4 C3D  C1D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C5D  C1D
CONECT      O6D    2 C6D HO6D
CONECT      C2E    4 C3E  C1E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O4E    2 C4E  C1F
CONECT      O5E    2 C5E  C1E
CONECT      O6E    2 C6E HO6E
CONECT      C2F    4 C3F  C1F  O2F  H2F
CONECT      C3F    4 C2F  C4F  O3F  H3F
CONECT      C4F    4 C3F  C5F  O4F  H4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      C1F    4 O4E  C2F  O5F  H1F
CONECT      O2F    2 C2F HO2F
CONECT      O3F    2 C3F HO3F
CONECT      O4F    2 C4F  C1G
CONECT      O5F    2 C5F  C1F
CONECT      O6F    2 C6F HO6F
CONECT      C2G    4 C3G  C1G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      C1G    4 O4F  C2G  O5G  H1G
CONECT      O2G    2 C2G HO2G
CONECT      O3G    2 C3G HO3G
CONECT      O4G    2 C4G  C1H
CONECT      O5G    2 C5G  C1G
CONECT      O6G    2 C6G HO6G
CONECT      C2H    4 C3H  C1H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  C6H  O5H  H5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      C1H    4 O4G  C2H  O5H  H1H
CONECT      O2H    2 C2H HO2H
CONECT      O3H    2 C3H HO3H
CONECT      O4H    2 C4H HO4H
CONECT      O5H    2 C5H  C1H
CONECT      O6H    2 C6H HO6H
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H1B    1 C1B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1C    1 C1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT      H1D    1 C1D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT      H1E    1 C1E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO6E    1 O6E
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT      H1F    1 C1F
CONECT     HO2F    1 O2F
CONECT     HO3F    1 O3F
CONECT     HO6F    1 O6F
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H1G    1 C1G
CONECT     HO2G    1 O2G
CONECT     HO3G    1 O3G
CONECT     HO6G    1 O6G
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT      H1H    1 C1H
CONECT     HO2H    1 O2H
CONECT     HO3H    1 O3H
CONECT     HO4H    1 O4H
CONECT     HO6H    1 O6H
END   
HET    CE8            171
HETNAM     CE8 CELLOOCTAOSE
FORMUL      CE8    C48 H82 O41

RESIDUE   CE9    102
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38  OXT H391 H392
CONECT      OXT    2 C39  HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HXT    1 OXT
END   
HET    CE9            102
HETSYN     CE9 POLYDOCANOL; THESIT
HETNAM     CE9 DODECYL NONA ETHYLENE GLYCOL ETHER
FORMUL      CE9    C30 H62 O10

RESIDUE   CEA     15
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   O1
CONECT      O1     2 SG   HO1
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CEA             15
HETSYN     CEA CYSTEINE SULFENIC ACID
HETNAM     CEA S-HYDROXY-CYSTEINE
FORMUL      CEA    C3 H7 N1 O3 S1

RESIDUE   CEB     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N13
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  C12
CONECT      C9     2 C8   N9
CONECT      N9     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      N13    3 C6   C14  HN3
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    CEB             32
HETSYN     CEB DG-420314
HETNAM     CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,
HETNAM   2 CEB 3,5-TRIAZINE
FORMUL      CEB    C10 H15 Cl1 N6

RESIDUE   CEC     12
CONECT      C1     3 O1   N1   H11
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   CL1  H31  H32
CONECT      CL1    1 C3
CONECT      H11    1 C1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CEC             12
HETNAM     CEC CHLOROETHYLCARBAMOYL GROUP
FORMUL      CEC    C3 H6 Cl1 N1 O1

RESIDUE   CED     38
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO4    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CED             38
HETSYN     CED DEGRADED CEPHALORIDINE, open form
HETNAM     CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL
HETNAM   2 CED ]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CED    C14 H16 N2 O4 S2

RESIDUE   CEE     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2'  H1' H1'A
CONECT      C2'    4 C1'  CL1  H2' H2'A
CONECT      CL1    1 C2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
END   
HET    CEE             18
HETNAM     CEE (2-chloroethyl)benzene
FORMUL      CEE    C8 H9 Cl1

RESIDUE   CEF     41
CONECT      S1     2 C1   C6
CONECT      C1     4 S1   C2   H1   H2
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   H3   H4
CONECT      C4     3 C2   C5   N1
CONECT      C5     3 C4   O1   O2
CONECT      O1     1 C5
CONECT      O2     2 C5   H5
CONECT      N1     2 C4   C6
CONECT      C6     4 S1   N1   C7   H6
CONECT      C7     4 C6   C8   N2   H7
CONECT      C8     3 C7   O3   H8
CONECT      O3     1 C8
CONECT      N2     3 C7   C9   H9
CONECT      C9     3 N2   O4   C10
CONECT      O4     1 C9
CONECT      C10    3 C9   N3   C12
CONECT      N3     2 C10  O5
CONECT      O5     2 N3   C11
CONECT      C11    4 O5   H10  H11  H12
CONECT      C12    3 C10  C13  N5
CONECT      C13    3 C12  S2   H13
CONECT      S2     2 C13  C14
CONECT      C14    3 S2   N4   N5
CONECT      N4     3 C14  H14  H15
CONECT      N5     2 C12  C14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 N4
CONECT      H15    1 N4
END   
HET    CEF             41
HETNAM     CEF CEFOTAXIME, C3' cleaved, open, bound form 
FORMUL      CEF    C14 H15 N5 O5 S2

RESIDUE   CEG     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7   H9A  H9B  H9C
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    1 C8
CONECT      O8B    2 C8  HOB8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H9C    1 C9
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HOB8    1 O8B
END   
HET    CEG             31
HETSYN     CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE; 4,6-O-[(1S)
HETSYN   2 CEG -1-carboxyethylidene]-beta-D-glucose; 4,6-O-[(1S)-1-car
HETSYN   3 CEG boxyethylidene]-D-glucose; 4,6-O-[(1S)-1-carboxyethylid
HETSYN   4 CEG ene]-glucose
HETNAM     CEG 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose
FORMUL      CEG    C9 H14 O8

RESIDUE   CEH     94
CONECT      S1     2 C1   C4
CONECT      C1     4 S1   C2   H11 H12A
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C6
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 S1   N1   C7   H4
CONECT      C5     4 C2   C17  H51  H52
CONECT      C6     3 C3   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      O3     1 C8
CONECT      N2     3 C7   C9   HN2
CONECT      C7     4 C4   N2   C8   H7
CONECT      C8     3 O3   C7   O13
CONECT      C9     3 N2   C10  O11
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O11    1 C9
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    4 C17  C19  N4   H18
CONECT      C19    3 C18  O4   N3
CONECT      N4     3 C18  C24  HN4
CONECT      O4     1 C19
CONECT      N3     3 C19  C27  HN3
CONECT      C24    3 N4   O7   C20
CONECT      O7     1 C24
CONECT      C20    4 C24  C21 H201 H202
CONECT      C25    4 C30 H251 H252 H253
CONECT      C27    4 N3   C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O8   N6
CONECT      O8     1 C29
CONECT      N6     3 C29  C30  HN6
CONECT      C30    4 C25  N6   C31  H30
CONECT      C31    3 C30  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31 HO10
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  N5   H22
CONECT      C23    3 C22  O5   O6
CONECT      N5     3 C22  C26  HN5
CONECT      C26    3 N5   C32  O12
CONECT      O5     2 C23  HO5
CONECT      O6     1 C23
CONECT      O13    2 C8  HO13
CONECT      C32    4 C26 H321 H322 H323
CONECT      O12    1 C26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      HN3    1 N3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN6    1 N6
CONECT      H30    1 C30
CONECT     HO10    1 O10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      HN5    1 N5
CONECT      HO5    1 O5
CONECT     HO13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    CEH             94
HETSYN     CEH CEPHALOSPORIN ANALOG
HETNAM     CEH 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[
HETNAM   2 CEH 1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PR
HETNAM   3 CEH OPYL}-2-( CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO
HETNAM   4 CEH -2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEH    C32 H42 N6 O13 S1

RESIDUE   CEI     52
CONECT      O33    1 C2
CONECT      C2     3 O33  C10  N1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14  H17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C9   HN1
CONECT      C9     3 N1   C8   N4
CONECT      C8     3 C9   C26  N7
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   C5   C19
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C9   C5
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O25  C23
CONECT      O25    2 C22  H25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 O25
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    CEI             52
HETSYN     CEI COELENTERAMIDE
HETNAM     CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDRO
HETNAM   2 CEI XYPHENYL)ACETAMIDE
FORMUL      CEI    C25 H21 N3 O3

RESIDUE   CEJ     13
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      O3     1 C2
CONECT      C2     3 C1   O3   C10
CONECT      C7     3 C5   O8   C10
CONECT      C5     4 C1   C7  H5C1 H5C2
CONECT      O8     1 C7
CONECT      C10    4 C2   C7  H101 H102
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    CEJ             13
HETNAM     CEJ CYCLOPENTANE-1,3-DIONE
FORMUL      CEJ    C5 H6 O2

RESIDUE   CEK     59
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   O18
CONECT      C6     4 C5   C7   C12  C17
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O19
CONECT      O10    2 C7   C11
CONECT      C11    3 O10  C12  C13
CONECT      C12    3 C6   C11  C16
CONECT      C13    3 C11  C14  C23
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O20
CONECT      C17    4 C6   H17 H17A H17B
CONECT      O18    1 C5
CONECT      O19    2 C9  HO19
CONECT      O20    2 C16 HO20
CONECT      O21    2 C14  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C23    3 C13  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  C36
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C28  C35  H36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H8     1 C8
END   
HET    CEK             59
HETSYN     CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(nap
HETSYN   2 CEK hthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan
HETSYN   3 CEK -4-carbox amide
HETNAM     CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-n
HETNAM   2 CEK aphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-ca
HETNAM   3 CEK rboxamide
FORMUL      CEK    C28 H23 N1 O7

RESIDUE   CEL     40
CONECT      S1     4 C15  N3   O2   O1
CONECT      C15    3 S1   C14  C16
CONECT      C14    3 C15  C13 H14C
CONECT      C13    3 C14  C12 H13C
CONECT      C12    3 C13  C17  N2
CONECT      C17    3 C12  C16 H17C
CONECT      C16    3 C15  C17 H16C
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C5   C2
CONECT      C5     3 C3   C10  C6
CONECT      C10    3 C5   C9  H10C
CONECT      C9     3 C10  C8   HC9
CONECT      C8     3 C9   C11  C7
CONECT      C11    4 C8  H111 H112 H113
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C5   C7   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C4   N1
CONECT      C4     4 C1   F3   F2   F1
CONECT      F3     1 C4
CONECT      F2     1 C4
CONECT      F1     1 C4
CONECT      N1     2 N2   C1
CONECT      N3     3 S1  HN31 HN32
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT     H14C    1 C14
CONECT     H13C    1 C13
CONECT     H17C    1 C17
CONECT     H16C    1 C16
CONECT     H10C    1 C10
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CEL             40
HETSYN     CEL CELECOXIB
HETNAM     CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-
HETNAM   2 CEL YL]BENZENESULFONAMIDE
FORMUL      CEL    C17 H14 F3 N3 O2 S1

RESIDUE   CEM     25
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C9   H2
CONECT      C3     4 C2   N4   C12  H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    3 C9   O11  H10
CONECT      O11    1 C10
CONECT      C12    3 C3   O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO14    1 O14
END   
HET    CEM             25
HETNAM     CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENY
HETNAM   2 CEM L)AMINE
FORMUL      CEM    C8 H11 N1 O5

RESIDUE   CEN     44
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   C10
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N14  HC7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      C13    4 C3   O3  H131 H132
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C5  H171 H172
CONECT      C1     3 O2   O3   C
CONECT      O2     1 C1
CONECT      O3     2 C13  C1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C5     4 C17  C9  HC51 HC52
CONECT      C9     4 C5   C11 HC91 HC92
CONECT      C11    3 C9   O    O1
CONECT      O      2 C11  HO
CONECT      O1     1 C11
CONECT      C10    3 C4   O4   O5
CONECT      O4     2 C10  HO4
CONECT      O5     1 C10
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO     1 O
CONECT      HO4    1 O4
END   
HET    CEN             44
HETSYN     CEN GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
HETNAM     CEN 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID
FORMUL      CEN    C15 H18 N2 O8 S1

RESIDUE   CEO     36
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N10  HC7
CONECT      C8     3 C7   O9   HC8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4A    1 O4A
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CEO             36
HETSYN     CEO HYDROLYZED CEPHALOTHIN
HETNAM     CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ET
HETNAM   2 CEO HYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEO    C14 H14 N2 O4 S2

RESIDUE   CEP     44
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   C2' H3'1 H3'2
CONECT      C2'    3 C3'  O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  C1'
CONECT      C1'    4 O2' H1'1 H1'2 H1'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN2
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H88
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      HO4    1 O4B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H88    1 C8
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN2    1 N5
END   
HET    CEP             44
HETNAM     CEP CEPHALOTHIN GROUP
FORMUL      CEP    C16 H18 N2 O6 S2

RESIDUE   CEQ     20
CONECT      SI1    4 C2   C3   C4   C5
CONECT      C2     4 SI1  H21  H22  H23
CONECT      C3     4 SI1  H31  H32  H33
CONECT      C4     4 SI1  H41  H42  H43
CONECT      C5     4 SI1  C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CEQ             20
HETNAM     CEQ ETHYL-TRIMETHYL-SILANE
FORMUL      CEQ    C5 H14 Si1

RESIDUE   CER     35
CONECT      C1     3 N1   C2   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C4
CONECT      C2     4 C1   C3   H21  H22
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     3 O1   C3   C5
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11 H121 H122 H123
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    CER             35
HETSYN     CER CERULENIN
HETNAM     CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMI
HETNAM   2 CER DE
FORMUL      CER    C12 H19 N1 O3

RESIDUE   CES     43
CONECT      C14    3 O15  C19  C13
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C14  C17  H19
CONECT      C18    4 O17 H183 H182 H181
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C13    3 C14  N16  C11
CONECT      C4'    3 O4A  O4B  C4
CONECT      O4A    2 C4'  H4O
CONECT      O4B    1 C4'
CONECT      O9     1 C8
CONECT      C8     3 O9   C7   O9A
CONECT      C3'    4 C3  H3'3 H3'2 H3'1
CONECT      C3     3 C3'  C2   C4
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      N5     3 C6   C4   HN5
CONECT      C4     3 C4'  C3   N5
CONECT      C7     4 C8   C6   N10  H7
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 C13  N10  O12
CONECT      O12    1 C11
CONECT      O9A    2 C8   HO9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT      H4O    1 O4A
CONECT     H3'3    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'1    1 C3'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      HO9    1 O9A
END   
HET    CES             43
HETSYN     CES CEFUROXIME (INHIBITION FORM)
HETNAM     CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-ME
HETNAM   2 CES THYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLI
HETNAM   3 CES C ACID
FORMUL      CES    C15 H17 N3 O7 S1

RESIDUE   CET     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N13
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  C12
CONECT      C9     2 C8   N9
CONECT      N9     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      N13    3 C6   C14  HN3
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    CET             32
HETSYN     CET DG-420315
HETNAM     CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,
HETNAM   2 CET 3,5-TRIAZINE
FORMUL      CET    C10 H15 Cl1 N6

RESIDUE   CEU     34
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H5   H6
CONECT      C04    4 C03  N05  H7   H8
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H9   H10
CONECT      C07    4 N02  C06  H11  H12
CONECT      C08    3 N05  N09  C16
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10  H13  H14
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  N14  C16
CONECT      N14    3 C13  C15  H15
CONECT      C15    4 N14  H16  H17  H18
CONECT      C16    3 C08  C13  H19
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 N11
CONECT      H14    1 N11
CONECT      H15    1 N14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
END   
HET    CEU             34
HETNAM     CEU N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diam
HETNAM   2 CEU ine
FORMUL      CEU    C10 H18 N6

RESIDUE   CEV     36
CONECT      O1     2 C3   C84
CONECT      C3     4 O1   C5   H3   H3A
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      N49    3 C57 HN49 HN4A
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61  H59 H59A
CONECT      C61    4 C59  C65  C73  H61
CONECT      C63    4 C57  C82  H63 H63A
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71 HN69
CONECT      C71    4 N69  C73  H71 H71A
CONECT      C73    4 C61  C71  H73 H73A
CONECT      C82    4 C63  C84  H82 H82A
CONECT      C84    3 O1   C82  O88
CONECT      O88    1 C84
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT     HN49    1 N49
CONECT     HN4A    1 N49
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HN69    1 N69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H82    1 C82
CONECT     H82A    1 C82
END   
HET    CEV             36
HETNAM     CEV ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentano
HETNAM   2 CEV ate
FORMUL      CEV    C11 H20 N2 O3

RESIDUE   CEW     45
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   H3' H3'A H3'B
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4' HO4B
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    4 S16  N18  N19  H17
CONECT      N18    3 C17 HN18 HN1A
CONECT      N19    3 C14  C17 HN19
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     H3'B    1 C3'
CONECT     HO4B    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN19    1 N19
END   
HET    CEW             45
HETNAM     CEW (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-
HETNAM   2 CEW 4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3
HETNAM   3 CEW ,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      CEW    C14 H19 N5 O5 S2

RESIDUE   CEX    108
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O1A    2 C1A HO1A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O4E    2 C4E HO4E
CONECT      O5E    2 C1E  C5E
CONECT      O6E    2 C6E HO6E
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO4E    1 O4E
CONECT     HO6E    1 O6E
END   
HET    CEX            108
HETSYN     CEX maltopentaose
HETNAM     CEX alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1
HETNAM   2 CEX ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos
HETNAM   3 CEX yl-(1->4)  -alpha-D-glucopyranose
FORMUL      CEX    C30 H52 O26

RESIDUE   CEY    129
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O1A    2 C1A HO1A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O4E    2 C4E  C1F
CONECT      O5E    2 C1E  C5E
CONECT      O6E    2 C6E HO6E
CONECT      C1F    4 O4E  C2F  O5F  H1F
CONECT      C2F    4 C1F  C3F  O2F  H2F
CONECT      C3F    4 C2F  C4F  O3F  H3F
CONECT      C4F    4 C3F  C5F  O4F  H4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6FA  H6F
CONECT      O2F    2 C2F HO2F
CONECT      O3F    2 C3F HO3F
CONECT      O4F    2 C4F HO4F
CONECT      O5F    2 C1F  C5F
CONECT      O6F    2 C6F HO6F
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO6E    1 O6E
CONECT      H1F    1 C1F
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6FA    1 C6F
CONECT      H6F    1 C6F
CONECT     HO2F    1 O2F
CONECT     HO3F    1 O3F
CONECT     HO4F    1 O4F
CONECT     HO6F    1 O6F
END   
HET    CEY            129
HETSYN     CEY maltohexaose
HETNAM     CEY alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1
HETNAM   2 CEY ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos
HETNAM   3 CEY yl-(1->4)  -alpha-D-glucopyranosyl-(1->4)-alpha-D-gluco
HETNAM   4 CEY pyranose
FORMUL      CEY    C36 H62 O31

RESIDUE   CEZ     46
CONECT      O1     2 C1   C41
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O12    2 C11  H12
CONECT      C11    3 O12  O11  C21
CONECT      O11    1 C11
CONECT      C21    4 C11  O21  C31  H13
CONECT      O21    2 C21  H14
CONECT      C31    4 C21  O31  C41  H15
CONECT      O31    2 C31  H16
CONECT      C41    4 O1   C31  C51  H17
CONECT      C51    4 C41  O51  C61  H18
CONECT      O51    2 C51  H19
CONECT      C61    4 C51  O61  H20  H21
CONECT      O61    2 C61  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H12    1 O12
CONECT      H13    1 C21
CONECT      H14    1 O21
CONECT      H15    1 C31
CONECT      H16    1 O31
CONECT      H17    1 C41
CONECT      H18    1 C51
CONECT      H19    1 O51
CONECT      H20    1 C61
CONECT      H21    1 C61
CONECT      H22    1 O61
END   
HET    CEZ             46
HETSYN     CEZ cellobionic acid; 4-O-beta-D-glucosyl-D-gluconic acid; 
HETSYN   2 CEZ 4-O-D-glucosyl-D-gluconic acid; 4-O-glucosyl-D-gluconic
HETSYN   3 CEZ  acid
HETNAM     CEZ 4-O-beta-D-glucopyranosyl-D-gluconic acid
FORMUL      CEZ    C12 H22 O12

RESIDUE    CF      1
END   
HET    CF               1
HETNAM     CF  CALIFORNIUM ION
FORMUL      CF     Cf1 3+

RESIDUE   CF0      5
CONECT      C1     4 F1   H1   H2   H3
CONECT      F1     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    CF0              5
HETSYN     CF0 Fluoro methyl group
HETNAM     CF0 fluoromethane
FORMUL      CF0    C1 H3 F1

RESIDUE   CF1     34
CONECT      O23    2 C23 HO23
CONECT      C23    3 O23  O24  C21
CONECT      O24    1 C23
CONECT      C21    3 C23  C5   C7
CONECT      C5     3 C21  C4   H5
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C2
CONECT      C2     4 O1   H2   H2A  H2B
CONECT      C3     3 C4   C8   H3
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C21  C8   N1
CONECT      N1     3 C7   C9   HN1
CONECT      C9     3 N1   C10  C15
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C9   C13  H15
CONECT      C13    3 C12  C15  C14
CONECT      C14    4 C13  F1   F3   F2
CONECT      F1     1 C14
CONECT      F3     1 C14
CONECT      F2     1 C14
CONECT     HO23    1 O23
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    CF1             34
HETNAM     CF1 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxy
HETNAM   2 CF1 benzoic acid
FORMUL      CF1    C15 H11 Cl1 F3 N1 O3

RESIDUE   CF2     68
CONECT      O6A    1 C6A
CONECT      C6A    3 O6A  N1A C5AA
CONECT      N1A    3 C6A  C2A  HA'
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A HA'1 HA'2
CONECT      N3A    2 C2A C4AA
CONECT     C5AA    3 C6A C4AA  N7A
CONECT     C4AA    3 N3A C5AA  N9A
CONECT      N7A    2C5AA  C8A
CONECT      C8A    3 N7A  N9A  HAA
CONECT      N9A    3C4AA  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A  HAB
CONECT     C2'A    4C1'A C3'A HAA1 HAA2
CONECT     C3'A    4C2'A O3'A C4'A  HAC
CONECT     O3'A    2C3'A  HAD
CONECT     O4'A    2C1'A C4'A
CONECT     C4'A    4C3'A O4'A C5'A  HAE
CONECT     C5'A    4C4'A  O1' HAB1 HAB2
CONECT      O1'    2C5'A  C5'
CONECT      C5'    3 O1'  O2'  N1'
CONECT      O2'    1 C5'
CONECT      N1'    3 C5'  C4'  H1'
CONECT      C4'    4 N1'  C1' H4'1 H4'2
CONECT      C1'    4 C4'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C9A  C10
CONECT      C9A    3 N10  C5A  C9
CONECT      C5A    3 C9A  C6   N5
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      N5     2 C5A  C4A
CONECT      C4A    3 N5   C4   C10
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C10    3 N10  C4A  N1
CONECT      N1     2 C10  C2
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      HA'    1 N1A
CONECT     HA'1    1 N2A
CONECT     HA'2    1 N2A
CONECT      HAA    1 C8A
CONECT      HAB    1C1'A
CONECT     HAA1    1C2'A
CONECT     HAA2    1C2'A
CONECT      HAC    1C3'A
CONECT      HAD    1O3'A
CONECT      HAE    1C4'A
CONECT     HAB1    1C5'A
CONECT     HAB2    1C5'A
CONECT      H1'    1 N1'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H3     1 N3
END   
HET    CF2             68
HETNAM     CF2 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobe
HETNAM   2 CF2 nzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
FORMUL      CF2    C25 H26 N10 O7

RESIDUE   CF3     39
CONECT      C4     3 C2   C14  H4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C3   H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C14  H5
CONECT      C14    3 C4   C5   N1
CONECT      N1     3 C14  C12  HN1
CONECT      C12    3 N1   O1   C10
CONECT      O1     1 C12
CONECT      C10    4 C12  C8  H101 H102
CONECT      C8     4 C10  C6   H81  H82
CONECT      C6     4 C8   C7   H61  H62
CONECT      C7     4 C6   C9   H71  H72
CONECT      C9     4 C7   C11  H91  H92
CONECT      C11    4 C9   C13 H111 H112
CONECT      C13    3 C11  O2   C15
CONECT      O2     1 C13
CONECT      C15    4 C13  F3   F1   F2
CONECT      F3     1 C15
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    CF3             39
HETNAM     CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
FORMUL      CF3    C15 H18 F3 N1 O2

RESIDUE   CF4     45
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C10
CONECT      C4A    3 C4   C10  N5
CONECT      C10    3 N1   C4A  N10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  N1' H4'1 H4'2
CONECT      N1'    3 C4'  C5'  H1'
CONECT      C5'    3 N1'  O1'  O2'
CONECT      O1'    2 C5'  HA
CONECT      O2'    1 C5'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H1'    1 N1'
CONECT      HA     1 O1'
END   
HET    CF4             45
HETNAM     CF4 [4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-
HETNAM   2 CF4 10(2H)-yl)butyl]carbamic acid
FORMUL      CF4    C17 H19 N5 O4

RESIDUE   CF5     41
CONECT      O1P    1 P
CONECT      P      4 O1P  O3P  O2P  O5S
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT      O5S    2 P    C5S
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C5S  C3S  O4S  H4S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      O3S    2 C3S  H1
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 O4S  C2S  N3   H1S
CONECT      C2S    4 C3S  C1S  O2S  H2S
CONECT      O2S    2 C2S  H3
CONECT      N3     3 C1S  C2   C10
CONECT      C2     3 N3   N1   H2
CONECT      C10    3 N3   N4   C9
CONECT      N4     2 C10  C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     3 C10  C8   N1
CONECT      N1     2 C2   C9
CONECT      O8     2 C8   HO8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H3S    1 C3S
CONECT      H1     1 O3S
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT      H3     1 O2S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
END   
HET    CF5             41
HETNAM     CF5 COFORMYCIN 5'-PHOSPHATE
FORMUL      CF5    C11 H17 N4 O8 P1

RESIDUE   CF6    118
CONECT      CL1    1 C45
CONECT      C45    3 CL1  C44  C46
CONECT      C44    3 C45  C43  H1
CONECT      C43    3 C44  C42  H2
CONECT      C46    3 C45  C47  H3
CONECT      C47    3 C46  C42  H4
CONECT      C42    3 C43  C47  C41
CONECT      C41    3 C42  C4   N9
CONECT      C4     3 C41  C2   C5
CONECT      C2     3 C4   C3   C1
CONECT      C3     4 C2   H5   H6   H7
CONECT      N9     2 C41  C9
CONECT      C9     4 N9   C8   C10  H8
CONECT      C8     3 C9   N2   N
CONECT      N2     2 C8   N1
CONECT      N1     2 N2   C6
CONECT      C6     3 N1   C7   N
CONECT      C7     4 C6   H9   H10  H11
CONECT      N      3 C8   C6   C5
CONECT      C5     3 C4   N    S
CONECT      S      2 C5   C1
CONECT      C1     3 C2   S    C
CONECT      C      4 C1   H12  H13  H14
CONECT      C10    4 C9   C11  H15  H16
CONECT      C11    3 C10  O    N3
CONECT      O      1 C11
CONECT      N3     3 C11  C12  H17
CONECT      C12    4 N3   C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  C15  H22  H23
CONECT      C15    4 C14  C16  H24  H25
CONECT      C16    4 C15  C17  H26  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    4 C17  C19  H30  H31
CONECT      C19    4 C18  C20  H32  H33
CONECT      C20    4 C19  C21  H34  H35
CONECT      C21    4 C20  N4   H36  H37
CONECT      N4     3 C21  C22  H38
CONECT      C22    3 N4   O1   C23
CONECT      O1     1 C22
CONECT      C23    4 C22  C24  H39  H40
CONECT      C24    4 C23  C34  N5   H41
CONECT      C34    3 C24  N8   N6
CONECT      N8     2 C34  N7
CONECT      N7     2 N8   C32
CONECT      C32    3 N7   C33  N6
CONECT      C33    4 C32  H42  H43  H44
CONECT      N6     3 C34  C32  C27
CONECT      C27    3 N6   C26  S1
CONECT      C26    3 C27  C30  C25
CONECT      C30    3 C26  C31  C28
CONECT      C31    4 C30  H45  H46  H47
CONECT      C28    3 C30  C29  S1
CONECT      C29    4 C28  H48  H49  H50
CONECT      S1     2 C27  C28
CONECT      C25    3 C26  N5   C35
CONECT      N5     2 C24  C25
CONECT      C35    3 C25  C40  C36
CONECT      C40    3 C35  C39  H51
CONECT      C39    3 C40  C38  H52
CONECT      C38    3 C39  CL   C37
CONECT      CL     1 C38
CONECT      C37    3 C38  C36  H53
CONECT      C36    3 C35  C37  H54
CONECT      H1     1 C44
CONECT      H2     1 C43
CONECT      H3     1 C46
CONECT      H4     1 C47
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N3
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 N4
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C33
CONECT      H45    1 C31
CONECT      H46    1 C31
CONECT      H47    1 C31
CONECT      H48    1 C29
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C40
CONECT      H52    1 C39
CONECT      H53    1 C37
CONECT      H54    1 C36
END   
HET    CF6            118
HETNAM     CF6 N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2
HETNAM   2 CF6 ,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1
HETNAM   3 CF6 ,4]diazepin-6-yl]acetamide}
FORMUL      CF6    C48 H54 Cl2 N10 O2 S2

RESIDUE   CF7     69
CONECT      C5     3 C6   N4   C31
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   N9   C30
CONECT      C10    3 N12  N9   O11
CONECT      N12    3 C10  C13  C17
CONECT      C13    4 N12  C14  H3   H4
CONECT      C17    4 N12  C16  H5   H6
CONECT      C21    3 C22  N20  C29
CONECT      C22    3 C21  C23  H7
CONECT      C24    3 C23  C25  C27
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 C1   C3   N4   H11
CONECT      C3     4 C2   H12  H13  H14
CONECT      N4     3 C5   C2   C39
CONECT      N9     3 C8   C10  H15
CONECT      O11    1 C10
CONECT      C14    4 C13  O15  H16  H17
CONECT      O15    2 C14  C16
CONECT      C16    4 C17  O15  C18  H18
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H19
CONECT      C23    3 C22  C24  H20
CONECT      C25    2 C24  N26
CONECT      N26    1 C25
CONECT      C27    3 C24  CL   C29
CONECT      CL     1 C27
CONECT      C29    3 C21  C27  H21
CONECT      C30    3 C8   C31  H22
CONECT      C31    3 C5   C30  C32
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C39
CONECT      C35    4 N34  C36  H23  H24
CONECT      C36    4 C35  C37  C38  H25
CONECT      C37    4 C36  C38  H26  H27
CONECT      C38    4 C36  C37  H28  H29
CONECT      C39    3 N4   N34  O40
CONECT      O40    1 C39
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N9
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 N20
CONECT      H20    1 C23
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C38
END   
HET    CF7             69
HETNAM     CF7 (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropyl
HETNAM   2 CF7 methyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroqui
HETNAM   3 CF7 nazolin-6-yl]morpholine-2,4-dicarboxamide
FORMUL      CF7    C28 H29 Cl1 N6 O5

RESIDUE   CF8     39
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   C3
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C      3 C1   C2   S
CONECT      O      2 C1   H11
CONECT      C1     3 C    O    O1
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C10  C18  H14
CONECT      C2     3 C    C3   H15
CONECT      C3     3 C4   C8   C2
CONECT      O1     1 C1
CONECT      S      2 C    H16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 S
END   
HET    CF8             39
HETNAM     CF8 (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-p
HETNAM   2 CF8 rop-2-enoic acid
FORMUL      CF8    C20 H16 O2 S1

RESIDUE   CF9     34
CONECT      O50    1 N48
CONECT      N48    3 O50  O52  C41
CONECT      O52    1 N48
CONECT      C41    3 N48  C39  C43
CONECT      C39    3 C41  C37  H1
CONECT      C37    3 C39  C35  H2
CONECT      C43    3 C41  C45  H3
CONECT      C45    3 C43  C35  H4
CONECT      C35    3 C37  C45  C31
CONECT      C31    3 C35  O33  O29
CONECT      O33    1 C31
CONECT      O29    2 C31  C13
CONECT      C13    3 O29  C3   C14
CONECT      C3     3 C13  C4   C2
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C6   C2   C22
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C2   O24
CONECT      C2     3 C3   C1   C16
CONECT      O24    2 C16  C22
CONECT      C22    3 C1   O24  O27
CONECT      O27    1 C22
CONECT      H1     1 C39
CONECT      H2     1 C37
CONECT      H3     1 C43
CONECT      H4     1 C45
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C14
CONECT      H9     1 C15
END   
HET    CF9             34
HETNAM     CF9 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate
FORMUL      CF9    C18 H9 N1 O6

RESIDUE   CFA     19
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   O1' H2C1 H2C2
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CL3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  CL4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      CL3    1 C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O1'    2 C2   C1'
CONECT      CL4    1 C4'
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 O1
END   
HET    CFA             19
HETSYN     CFA 2,4-DICHLOROPHENOXYACETIC ACID
HETNAM     CFA (2,4-DICHLOROPHENOXY)ACETIC ACID
FORMUL      CFA    C8 H6 Cl2 O3

RESIDUE   CFB     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  F    C1'  H2'
CONECT      F      1 C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CL   N1
CONECT      CL     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    CFB             31
HETSYN     CFB CLOFARABINE
HETNAM     CFB 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-
HETNAM   2 CFB PURIN-6-AMINE
FORMUL      CFB    C10 H11 Cl1 F1 N5 O3

RESIDUE   CFC     34
CONECT      C1     4 C2   C5   C11  FE
CONECT      C2     4 C1   C3   FE   H2
CONECT      C3     4 C2   C4   FE   H3
CONECT      C4     4 C3   C5   FE   H4
CONECT      C5     4 C1   C4   FE   H5
CONECT      C6     4 C7   C10  FE   C14
CONECT      C7     4 C6   C8   FE   H7
CONECT      C8     4 C7   C9   FE   H8
CONECT      C9     4 C8   C10  FE   H9
CONECT      C10    4 C6   C9   FE   H10
CONECT      O1     1 C11
CONECT      O2     2 C14  HO2
CONECT      C11    3 C1   O1   N1
CONECT      O3     1 C14
CONECT      N1     3 C11  C12  C13
CONECT      C12    4 N1  H121 H122 H123
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    3 C6   O2   O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    CFC             34
HETNAM     CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
FORMUL      CFC    C14 H15 Fe1 N1 O3

RESIDUE   CFD     25
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB2  CB1  HA
CONECT      C      3 O    CD   H
CONECT      O      1 C
CONECT      CB2    4 CA   HB2 HB2A HB2B
CONECT      CB1    3 CA   CG1  CG2
CONECT      CG1    3 CB1  CD  H1G1
CONECT      CG2    4 CB1  HG2 HG2A HG2B
CONECT      CD     4 C    CG1  CE   HD
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     H1G1    1 CG1
CONECT      HD     1 CD
CONECT      HNA    1 N
CONECT      H      1 C
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
END   
HET    CFD             25
HETNAM     CFD (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal
FORMUL      CFD    C8 H15 N1 O1

RESIDUE   CFE     36
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C10  C1S
CONECT      N4     2 C5   C10
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N3   N4   C9
CONECT      C1S    4 N3   C2S  O4S  H1S
CONECT      C2S    4 C1S  O2S  C3S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      C3S    4 C2S  O3S  C4S  H3S
CONECT      O3S    2 C3S HO3S
CONECT      C4S    4 C3S  O4S  C5S  H4S
CONECT      O4S    2 C1S  C4S
CONECT      C5S    4 C4S  O5S  H5S H5SA
CONECT      O5S    2 C5S HO5S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
CONECT      H3S    1 C3S
CONECT     HO3S    1 O3S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
CONECT     HO5S    1 O5S
END   
HET    CFE             36
HETSYN     CFE Coformycin
HETNAM     CFE (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4
HETNAM   2 CFE ,5-d][1,3]diazepin-8-ol
FORMUL      CFE    C11 H16 N4 O5

RESIDUE   CFF     24
CONECT      N1     3 C2   C10  C6
CONECT      C2     3 N1   N3   O11
CONECT      C10    4 N1  H101 H102 H103
CONECT      C6     3 N1   C5   O13
CONECT      N3     3 C2   C12  C4
CONECT      O11    1 C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N9     2 C4   C8
CONECT      O13    1 C6
CONECT      N7     3 C5   C8   C14
CONECT      C8     3 N9   N7   H81
CONECT      C14    4 N7  H141 H142 H143
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H81    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    CFF             24
HETSYN     CFF 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
HETNAM     CFF CAFFEINE
FORMUL      CFF    C8 H10 N4 O2

RESIDUE   CFG     59
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C20    3 C9   O21  N22
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C25  C27  SI
CONECT      C28    3 C23  C27  H7
CONECT      C1     4 O2   H8   H9   H10
CONECT      O2     2 C1   C3
CONECT      C3     3 C4   C8   O2
CONECT      C9     4 C6   C20  N10  H11
CONECT      N10    3 C9   C11  C12
CONECT      C11    4 N10  H12  H13  H14
CONECT      C12    3 N10  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C15  C12  O19
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  O19  H15
CONECT      O19    2 C14  N18
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H16
CONECT      C23    3 C24  C28  N22
CONECT      C25    3 C24  C26  H17
CONECT      C27    3 C26  C28  H18
CONECT      SI     4 C26  C30  C31  C32
CONECT      C30    4 SI   H19  H20  H21
CONECT      C31    4 SI   H22  H23  H24
CONECT      C32    4 SI   H25  H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C15
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 N18
CONECT      H16    1 N22
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
END   
HET    CFG             59
HETNAM     CFG N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl
HETNAM   2 CFG )phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxa
HETNAM   3 CFG zole-5-carboxamide
FORMUL      CFG    C23 H27 N3 O5 Si1

RESIDUE   CFH     12
CONECT      F7     1 C1
CONECT      C1     4 F7   F5   F6   C2
CONECT      F5     1 C1
CONECT      F6     1 C1
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   HO4
CONECT      C3     4 C2   F10  F8   F9
CONECT      F10    1 C3
CONECT      F8     1 C3
CONECT      F9     1 C3
CONECT      H2     1 C2
CONECT      HO4    1 O4
END   
HET    CFH             12
HETNAM     CFH 1,1,1,3,3,3-hexafluoropropan-2-ol
FORMUL      CFH    C3 H2 F6 O1

RESIDUE   CFI     16
CONECT      O01    1 N02
CONECT      N02    2 O01  N03
CONECT      N03    3 N02  O04  C05
CONECT      O04    2 N03  H1
CONECT      C05    3 N03  C06  C10
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C05  C09  H6
CONECT      H1     1 O04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C10
END   
HET    CFI             16
HETNAM     CFI 1-hydroxy-2-oxo-1-phenylhydrazine
FORMUL      CFI    C6 H6 N2 O2

RESIDUE   CFJ     61
CONECT      N3     3 C4   C2   C34
CONECT      C4     3 N3   C5   C28
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   N8   C27
CONECT      C13    4 C12  H3   H4   H5
CONECT      C15    3 C14  O16  N17
CONECT      C20    3 C21  C19  H6
CONECT      C21    3 C20  C22  C24
CONECT      C22    2 C21  N23
CONECT      C24    3 C21  C26  CL
CONECT      C26    3 C24  C18  H7
CONECT      C28    3 C4   C27  C29
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     4 N3   C1   H11  H12
CONECT      N8     3 C7   C9   H13
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12  H14  H15
CONECT      C12    4 C13  C11  C14  H16
CONECT      C14    4 C15  C12  H17  H18
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H19
CONECT      C18    3 C26  N17  C19
CONECT      C19    3 C20  C18  H20
CONECT      N23    1 C22
CONECT      CL     1 C24
CONECT      C27    3 C7   C28  H21
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  C34
CONECT      C32    4 N31  C33  H22  H23
CONECT      C33    4 C32  H24  H25  H26
CONECT      C34    3 N3   N31  O35
CONECT      O35    1 C34
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 N8
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 N17
CONECT      H20    1 C19
CONECT      H21    1 C27
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
END   
HET    CFJ             61
HETNAM     CFJ (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,
HETNAM   2 CFJ 4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpent
HETNAM   3 CFJ anediamide
FORMUL      CFJ    C25 H26 Cl1 N5 O4

RESIDUE   CFK     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N15
CONECT      C10    3 C9   S11  C12
CONECT      S11    2 C7   C10
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 HN14 HN1A
CONECT      N15    3 C9   C16 HN15
CONECT      C16    3 N15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16 HN18 HN1B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT     HN15    1 N15
CONECT     HN18    1 N18
CONECT     HN1B    1 N18
END   
HET    CFK             29
HETNAM     CFK 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
FORMUL      CFK    C12 H11 N3 O2 S1

RESIDUE   CFL     34
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  F    H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C2'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CFL             34
HETSYN     CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
HETNAM     CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 CFL ofuranosyl)pyrimidin-2(1H)-one
FORMUL      CFL    C9 H13 F1 N3 O7 P1

RESIDUE   CFM     17
CONECT      FE1    3 S1A  S4A  S2A
CONECT      FE2    3 S1A  S2A  S2B
CONECT      FE3    3 S4A  S2A  S5
CONECT      FE4    3 S1A  S4A  S3A
CONECT      FE5    3 S3A  S1B  S4B
CONECT      FE6    3 S1B  S2B  S3B
CONECT      FE7    3 S3B  S4B  S5
CONECT      MO1    3 S1B  S3B  S4B
CONECT      S1A    3 FE1  FE2  FE4
CONECT      S4A    3 FE1  FE3  FE4
CONECT      S3A    2 FE4  FE5
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S1B    3 FE5  FE6  MO1
CONECT      S2B    2 FE2  FE6
CONECT      S3B    3 FE6  FE7  MO1
CONECT      S4B    3 FE5  FE7  MO1
CONECT      S5     2 FE3  FE7
END   
HET    CFM             17
HETNAM     CFM FE-MO-S CLUSTER
FORMUL      CFM    Fe7 Mo1 S9

RESIDUE   CFN     18
CONECT      S3A    2 FE4  FE5
CONECT      FE4    4 S3A  S1A  S4A  NX
CONECT      S1A    3 FE4  FE2  FE1
CONECT      S4A    3 FE4  FE3  FE1
CONECT      FE3    4 S4A  S2A  S5A  NX
CONECT      S2A    3 FE3  FE2  FE1
CONECT      FE7    4 S4B  S3B  S5A  NX
CONECT      S4B    3 FE7  MO1  FE5
CONECT      MO1    3 S4B  S1B  S3B
CONECT      S1B    3 MO1  FE6  FE5
CONECT      FE6    4 S1B  S2B  S3B  NX
CONECT      FE2    4 S1A  S2A  S2B  NX
CONECT      FE1    3 S1A  S4A  S2A
CONECT      FE5    4 S3A  S4B  S1B  NX
CONECT      S2B    2 FE6  FE2
CONECT      S3B    3 FE7  MO1  FE6
CONECT      S5A    2 FE3  FE7
END   
HET    CFN             18
HETNAM     CFN FE(7)-MO-S(9)-N CLUSTER
FORMUL      CFN    Fe7 Mo1 N1 S9

RESIDUE   CFO      4
CONECT      CL     1 FE2
CONECT      FE2    2 CL   O
CONECT      O      2 FE2  FE1
CONECT      FE1    1 O
END   
HET    CFO              4
HETNAM     CFO CHLORO DIIRON-OXO MOIETY
FORMUL      CFO    Cl1 Fe2 O1

RESIDUE   CFP     13
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   CL6  N1
CONECT      CL6    1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   F2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      F2     1 C2
CONECT      HN9    1 N9
CONECT      H8     1 C8
END   
HET    CFP             13
HETNAM     CFP 6-CHLORO-2-FLUOROPURINE
FORMUL      CFP    C5 H2 Cl1 F1 N4

RESIDUE   CFQ     40
CONECT      AS     4 C1   C2   C3   C4
CONECT      C1     4 AS  H1C1 H1C2 H1C3
CONECT      C2     4 AS  H2C1 H2C2 H2C3
CONECT      C3     4 AS  H3C1 H3C2 H3C3
CONECT      C4     4 AS   C5  H4C1 H4C2
CONECT      C5     4 C4   O1  H5C1 H5C2
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C14  C7   H6
CONECT      C14    4 C6   F1   F2   F3
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N2     3 C8   O2   O3
CONECT      O2     2 N2   H2
CONECT      O3     1 N2
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 O2
END   
HET    CFQ             40
HETNAM     CFQ 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
FORMUL      CFQ    C13 H19 As1 F3 N1 O3 2+

RESIDUE   CFS     36
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2  HZ1  HZ2
CONECT      CH     4 CA   OH1  CM   HCH
CONECT      OH1    2 CH   HH1
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HCH    1 CH
CONECT      HH1    1 OH1
CONECT      HXT    1 OXT
END   
HET    CFS             36
HETNAM     CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC A
HETNAM   2 CFS CID
FORMUL      CFS    C11 H19 F2 N1 O3

RESIDUE   CFT      5
CONECT      C1     4 FB1  FB2  FB3  H1
CONECT      FB1    1 C1
CONECT      FB2    1 C1
CONECT      FB3    1 C1
CONECT      H1     1 C1
END   
HET    CFT              5
HETNAM     CFT TRIFLUOROMETHANE
FORMUL      CFT    C1 H1 F3

RESIDUE   CFU     31
CONECT      O4A    1 C4'
CONECT      C4'    3 O4A  O4B  C4
CONECT      O4B    2 C4'  H1
CONECT      C4     3 C4'  C3   N5
CONECT      C3     3 C4   C3'  C2
CONECT      C3'    4 C3   H3   H4   H2
CONECT      C2     4 C3   S1   H5   H6
CONECT      S1     2 C2   C6
CONECT      N5     3 C4   C6   H7
CONECT      C6     4 S1   N5   C7   H9
CONECT      C7     4 C6   C8   N10  H10
CONECT      C8     3 C7   O9   H11
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H12
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  H13  H14  H15
CONECT      H1     1 O4B
CONECT      H3     1 C3'
CONECT      H4     1 C3'
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 N5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H2     1 C3'
END   
HET    CFU             31
HETNAM     CFU (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-d
HETNAM   2 CFU ihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      CFU    C10 H14 N2 O4 S1

RESIDUE   CFV     32
CONECT      OAN    2 PAM HOAN
CONECT      PAM    4 OAN  OAO  OAP  CAL
CONECT      OAO    1 PAM
CONECT      OAP    2 PAM HOAP
CONECT      CAL    4 PAM  OAK  HAL HALA
CONECT      OAK    2 CAL  CAJ
CONECT      CAJ    4 OAK  CAQ  CAA  HAJ
CONECT      CAQ    4 CAJ  OAR  HAQ HAQA
CONECT      OAR    2 CAQ HOAR
CONECT      CAA    4 CAJ  NAB  HAA HAAA
CONECT      NAB    3 CAA  CAC  CAH
CONECT      CAC    3 NAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  NAF  NAG
CONECT      NAF    3 CAE HNAF HNAA
CONECT      NAG    2 CAE  CAH
CONECT      CAH    3 NAB  NAG  OAI
CONECT      OAI    1 CAH
xxCONECT     HOAN    1 OAN
xxCONECT     HOAP    1 OAP
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
END   
HET    CFV             32
HETNAM     CFV [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan
HETNAM   2 CFV -2-yl]oxymethylphosphonic acid
FORMUL      CFV    C8 H14 N3 O6 P1

RESIDUE   CFX     45
CONECT      C4     3 O5   N1   C3
CONECT      O5     1 C4
CONECT      N1     3 C4   C2   C11
CONECT      C2     4 N1   S8   C3   HC2
CONECT      S8     2 C2   C9
CONECT      C9     4 S8   C10 HC91 HC92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 N1   C10  C12
CONECT      C15    4 C10  O30 H151 H152
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  HXT
CONECT      C3     4 C4   C2   O16  N18
CONECT      O16    2 C3   C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      N18    3 C3   C19  H18
CONECT      C19    3 N18  O21  C20
CONECT      O21    1 C19
CONECT      C20    4 C19  C23 H201 H202
CONECT      C23    3 C20  S24  C27
CONECT      S24    2 C23  C25
CONECT      C25    3 S24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C23  C26  H27
CONECT      O30    2 C15  C31
CONECT      C31    3 O30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31 H331 H332
CONECT      HC2    1 C2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HXT    1 O14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 N33
CONECT     H332    1 N33
END   
HET    CFX             45
HETNAM     CFX CEFOXITIN
FORMUL      CFX    C16 H17 N3 O7 S2

RESIDUE   CFY     55
CONECT      N      3 CA1  HN1  HN2
CONECT      CA1    4 N    C1   CB1  HA1
CONECT      C1     4 CA1  O1   N2   SG
CONECT      O1     2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CD2  HE2
CONECT      CD2    3 CG1  CE2  HD2
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  N3   N4
CONECT      CB2    4 CA2  SG  HB21 HB22
CONECT      SG     2 C1   CB2
CONECT      N3     2 C2   CA3
CONECT      CA3    3 N3   C3   CB3
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      CB3    3 CA3  CG2 HB31
CONECT      CG2    3 CB3  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  OH
CONECT      OH     2 CZ2  HOH
CONECT      N4     3 C2   C3   CA4
CONECT      CA4    4 N4   C   HA41 HA42
CONECT      C      3 CA4  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA1
CONECT      HO1    1 O1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HOH    1 OH
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HXT    1 OXT
END   
HET    CFY             55
HETSYN     CFY CHROMOPHORE (PHE-CYS-TYR-GLY)
HETNAM     CFY [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-
HETNAM   2 CFY 2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-
HETNAM   3 CFY 5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
FORMUL      CFY    C23 H22 N4 O5 S1

RESIDUE   CFZ     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  F2'  C3'  H2'
CONECT      F2'    1 C2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    CFZ             34
HETNAM     CFZ 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
FORMUL      CFZ    C9 H13 F1 N3 O7 P1

RESIDUE    CG     31
CONECT      C1     3 C2   C9   H11
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C5  HN61
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     3 C4   C9   H81
CONECT      C9     3 C1   C8   H91
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C2   C11  N13
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C15 H141
CONECT      C15    3 N14  N16  N17
CONECT      N16    2 C15 H161
CONECT      N17    3 C15 H171 H172
CONECT      H11    1 C1
CONECT     HN61    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 N14
CONECT     H161    1 N16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    CG              31
HETNAM     CG  4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
FORMUL      CG     C11 H14 N6

RESIDUE   CG0     44
CONECT      C13    3 C18  N12  N14
CONECT      C15    4 C16  C17  N14  H1
CONECT      C16    4 C15  C17  H2   H3
CONECT      C17    4 C15  C16  H4   H5
CONECT      C01    4 N02  H6   H7   H8
CONECT      C03    4 C04  N02  H9   H10
CONECT      C04    4 C03  N05  H11  H12
CONECT      C06    4 C07  N05  H13  H14
CONECT      C07    4 C06  N02  H15  H16
CONECT      C08    3 C18  N05  N09
CONECT      C10    3 N09  N11  N12
CONECT      C18    3 C13  C08  C19
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  H19  H20  H21
CONECT      N02    3 C01  C03  C07
CONECT      N05    3 C04  C06  C08
CONECT      N09    2 C08  C10
CONECT      N11    3 C10  H23  H24
CONECT      N12    2 C13  C10
CONECT      N14    3 C13  C15  H25
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H23    1 N11
CONECT      H24    1 N11
CONECT      H25    1 N14
END   
HET    CG0             44
HETNAM     CG0 N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimi
HETNAM   2 CG0 dine-2,4-diamine
FORMUL      CG0    C14 H24 N6

RESIDUE   CG1     41
CONECT      OP3    2 P    C
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      C      4 OP3  H    HA   HB
xxCONECT     HOP1    1 OP1
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
END   
HET    CG1             41
HETNAM     CG1 5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine
FORMUL      CG1    C11 H16 N5 O8 P1

RESIDUE   CG2     65
CONECT      N1G    3 C2G  C6G HNG1
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H2G1 H2G2
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  CA'
CONECT      CA'    4 N9G  CB'  OD'  HC'
CONECT      CB'    4 CA'  OB'  CC'  HCA
CONECT      OB'    2 CB'  HO'
CONECT      CC'    4 CB'  OC'  CD'  HCB
CONECT      OC'    2 CC'  HOA
CONECT      CD'    4 CC'  OD'  CE'  HCC
CONECT      OD'    2 CA'  CD'
CONECT      CE'    4 CD'  OE' HC'1 HC'2
CONECT      OE'    2 CE'  P
CONECT      P      4 OE'  O1P  O2P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 C5'  HOB
CONECT      C5'    4 O5'  C4' HCA1 HCA2
CONECT      C4'    4 C5'  O4'  C3'  HCD
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HCE
CONECT      O3'    2 C3'  HOC
CONECT      C2'    4 C3'  O2'  C1'  HCG
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N1U  HCF
CONECT      N1U    3 C1'  C2U  C6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    2 C2U  C4U
CONECT      C4U    3 N3U  C5U  N4C
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      N4C    3 C4U H4C1 H4C2
CONECT     HNG1    1 N1G
CONECT     H2G1    1 N2G
CONECT     H2G2    1 N2G
CONECT      H8G    1 C8G
CONECT      HC'    1 CA'
CONECT      HCA    1 CB'
CONECT      HO'    1 OB'
CONECT      HCB    1 CC'
CONECT      HOA    1 OC'
CONECT      HCC    1 CD'
CONECT     HC'1    1 CE'
CONECT     HC'2    1 CE'
xxCONECT      H2P    1 O2P
CONECT      HOB    1 O5'
CONECT     HCA1    1 C5'
CONECT     HCA2    1 C5'
CONECT      HCD    1 C4'
CONECT      HCE    1 C3'
CONECT      HOC    1 O3'
CONECT      HCG    1 C2'
CONECT      HCF    1 C1'
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     H4C1    1 N4C
CONECT     H4C2    1 N4C
END   
HET    CG2             65
HETNAM     CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      CG2    C19 H25 N8 O12 P1

RESIDUE   CG3     16
CONECT      NBG    3 OBH  OBI  CBB
CONECT      OBH    2 NBG  HBO
CONECT      OBI    1 NBG
CONECT      CBB    3 NBG  CAW  CBA
CONECT      CAW    3 CBB  CAX  OAO
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      OAO    2 CAW  HAO
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAO    1 OAO
CONECT      HBO    1 OBH
END   
HET    CG3             16
HETNAM     CG3 HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM
FORMUL      CG3    C6 H6 N1 O3 1+

RESIDUE   CG4     61
CONECT      O18    2 C16  H1
CONECT      C16    3 O18  O17  C7
CONECT      O17    1 C16
CONECT      C7     3 C16  C5   C6
CONECT      C5     3 C7   C3   H2
CONECT      C3     3 C5   C2   H3
CONECT      C6     3 C7   C4   H4
CONECT      C4     3 C6   C2   H5
CONECT      C2     3 C3   C4   N1
CONECT      N1     3 C2   C8   H6
CONECT      C8     3 N1   O9   C15
CONECT      O9     1 C8
CONECT      C15    3 C8   C13  C14
CONECT      C13    3 C15  C11  H7
CONECT      C11    3 C13  C10  H8
CONECT      C14    3 C15  C12  H9
CONECT      C12    3 C14  C10  C24
CONECT      C10    3 C11  C12  H10
CONECT      C24    3 C12  C22  N23
CONECT      C22    3 C24  N20  H11
CONECT      N23    2 C24  C21
CONECT      C21    3 N23  C19  N28
CONECT      C19    3 C21  N27  N20
CONECT      N27    2 C19  C26
CONECT      C26    3 N27  C25  H12
CONECT      C25    3 C26  N20  H13
CONECT      N20    3 C22  C19  C25
CONECT      N28    3 C21  C33  H14
CONECT      C33    3 N28  C31  C34
CONECT      C31    3 C33  C29  H15
CONECT      C29    3 C31  O36  C30
CONECT      O36    2 C29  C37
CONECT      C37    4 O36  H16  H17  H18
CONECT      C34    3 C33  C32  H19
CONECT      C32    3 C34  C30  H20
CONECT      C30    3 C29  C32  O35
CONECT      O35    2 C30  C38
CONECT      C38    4 O35  H21  H22  H23
CONECT      H1     1 O18
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 N1
CONECT      H7     1 C13
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C10
CONECT      H11    1 C22
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 N28
CONECT      H15    1 C31
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C34
CONECT      H20    1 C32
CONECT      H21    1 C38
CONECT      H22    1 C38
CONECT      H23    1 C38
END   
HET    CG4             61
HETNAM     CG4 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyra
HETNAM   2 CG4 zin-6-yl}benzoyl)amino]benzoic acid
FORMUL      CG4    C28 H23 N5 O5

RESIDUE   CG5     80
CONECT      C1     4 C10  N01  H1   H11
CONECT      C02    4 C03  N01 H021 H022
CONECT      C03    4 C02  C05  O04 H031
CONECT      C05    4 C03  C07  O06 H051
CONECT      C07    4 C05  C08  N01 H071
CONECT      C08    4 C07  N09 H081 H082
CONECT      C10    3 C1   C11  N09
CONECT      C11    3 C10  C12  C38
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  N09
CONECT      C14    3 C13  N16  O15
CONECT      C17    3 C22  N16  N18
CONECT      C19    3 C20  N18 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21 H221
CONECT      C23    3 C21  C24  C27
CONECT      C24    3 C23  C35  O25
CONECT      C27    3 C23  C28  N26
CONECT      C28    3 C27  C29  C34
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C33  F32
CONECT      C33    3 C31  C34 H331
CONECT      C34    3 C28  C33 H341
CONECT      C35    4 C24  C36  C37 H351
CONECT      C36    4 C35 H363 H362 H361
CONECT      C37    4 C35 H372 H373 H371
CONECT      C38    3 C11  C39  C45
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C40  C44  O42
CONECT      C43    4 O42 H432 H431 H433
CONECT      C44    3 C41  C45 H441
CONECT      C45    3 C38  C44 H451
CONECT      F32    1 C31
CONECT      N01    3 C1   C02  C07
CONECT      N09    3 C08  C10  C13
CONECT      N16    3 C14  C17 H161
CONECT      N18    2 C17  C19
CONECT      N26    2 C27  O25
CONECT      O04    2 C03 H041
CONECT      O06    2 C05 H061
CONECT      O15    1 C14
CONECT      O25    2 C24  N26
CONECT      O42    2 C41  C43
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H121    1 C12
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H161    1 N16
CONECT     H041    1 O04
CONECT     H061    1 O06
END   
HET    CG5             80
HETNAM     CG5 (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-pro
HETNAM   2 CG5 pan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphen
HETNAM   3 CG5 yl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}
HETNAM   4 CG5 ]dodeca-3,5-diene-6-carboxamide
FORMUL      CG5    C35 H34 F1 N5 O5

RESIDUE   CG6     17
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   SG   CM   H5
CONECT      SG     2 CB   H6
CONECT      CM     4 CB   H7   H8   H9
CONECT      O1     2 C    H10
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 SG
CONECT      H7     1 CM
CONECT      H8     1 CM
CONECT      H9     1 CM
CONECT      H10    1 O1
END   
HET    CG6             17
HETNAM     CG6 beta-Methyl-Cysteine
FORMUL      CG6    C4 H9 N1 O2 S1

RESIDUE   CG7     52
CONECT      OAB    2 CAV  H1
CONECT      CAV    3 OAB  OAC  CBD
CONECT      OAC    1 CAV
CONECT      CBD    3 CAV  CAP  CAW
CONECT      CAP    3 CBD  CAZ  H2
CONECT      CAW    3 CBD  CAA  CAI
CONECT      CAA    4 CAW  H3   H4   H5
CONECT      CAI    3 CAW  CAK  H6
CONECT      CAK    3 CAI  CAZ  H7
CONECT      CAZ    3 CAP  CAK  OAU
CONECT      OAU    2 CAZ  CBC
CONECT      CBC    3 OAU  NAR  NAT
CONECT      NAR    3 CBC  CBG  H8
CONECT      NAT    2 CBC  CBH
CONECT      CBH    3 NAT  NAS  CBG
CONECT      NAS    2 CBH  CBF
CONECT      CBG    3 NAR  CBH  CAQ
CONECT      CAQ    3 CBG  CAY  H10
CONECT      CAY    3 CAQ  CL1  CBF
CONECT      CL1    1 CAY
CONECT      CBF    3 NAS  CAY  CBB
CONECT      CBB    3 CBF  CAO  CAN
CONECT      CAO    3 CBB  CAM  H11
CONECT      CAM    3 CAO  CBA  H12
CONECT      CAN    3 CBB  CAL  H13
CONECT      CAL    3 CAN  CBA  H14
CONECT      CBA    3 CAM  CAL  CBE
CONECT      CBE    3 CBA  CAJ  CAX
CONECT      CAJ    3 CBE  CAG  H15
CONECT      CAG    3 CAJ  CAF  H16
CONECT      CAF    3 CAG  CAH  H17
CONECT      CAH    3 CAF  CAX  H18
CONECT      CAX    3 CBE  CAH  OAD
CONECT      OAD    2 CAX  H19
CONECT      H1     1 OAB
CONECT      H2     1 CAP
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 NAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAO
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAL
CONECT      H15    1 CAJ
CONECT      H16    1 CAG
CONECT      H17    1 CAF
CONECT      H18    1 CAH
CONECT      H19    1 OAD
END   
HET    CG7             52
HETNAM     CG7 5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imid
HETNAM   2 CG7 azo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
FORMUL      CG7    C26 H18 Cl1 N3 O4

RESIDUE   CG8     32
CONECT      O1     1 C2
CONECT      N3     3 C6   C7   C8
CONECT      C6     4 N3   C1   H2   H3
CONECT      C7     4 N3   C4   H4   H5
CONECT      C10    3 C9   O3   O4
CONECT      C9     4 C10  C5   N4   H6
CONECT      C8     4 N3   H7   H8   H9
CONECT      N2     3 C3   C2   H10
CONECT      N1     3 C5   C2   C1
CONECT      C5     4 C9   N1   H11  H12
CONECT      C4     3 C7   C3   C1
CONECT      C3     3 N2   C4   O2
CONECT      C2     3 O1   N2   N1
CONECT      C1     3 C6   N1   C4
CONECT      N4     3 C9   H13  H14
CONECT      O2     1 C3
CONECT      O3     2 C10  H16
CONECT      O4     1 C10
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N4
CONECT      H14    1 N4
CONECT      H16    1 O3
END   
HET    CG8             32
HETNAM     CG8 (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7
HETNAM   2 CG8 -dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
FORMUL      CG8    C10 H14 N4 O4

RESIDUE   CG9     52
CONECT      C01    4 C02  O06  H1   H2
CONECT      C02    4 C01  N03  H3   H4
CONECT      N03    3 C02  C04  C07
CONECT      C04    4 N03  C05  H5   H6
CONECT      C05    4 C04  O06  H7   H8
CONECT      O06    2 C01  C05
CONECT      C07    3 N03  C08  C31
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C09  N11  C30
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  N13  C20
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C21
CONECT      C15    3 C14  N16  H12
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  C18  H13
CONECT      C18    3 C17  N19  H14
CONECT      N19    2 C18  C20
CONECT      C20    3 C12  N16  N19
CONECT      C21    3 C14  C22  C29
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  N26  H17
CONECT      N26    2 C25  N27
CONECT      N27    3 N26  C28  H18
CONECT      C28    3 C24  N27  C29
CONECT      C29    3 C21  C28  H19
CONECT      C30    3 C10  C31  H20
CONECT      C31    3 C07  C30  H21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 N11
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H18    1 N27
END   
HET    CG9             52
HETNAM     CG9 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo
HETNAM   2 CG9 [1,2-a]pyrazin-8-amine
FORMUL      CG9    C23 H21 N7 O1

RESIDUE   CGA     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   C2
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 OE2  C1   H10  H11
CONECT      O1     1 C1
CONECT      O2     2 C1   H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    CGA             25
HETNAM     CGA CARBOXYMETHYLATED GLUTAMIC ACID
FORMUL      CGA    C7 H11 N1 O6

RESIDUE   CGB     25
CONECT      O2     2 C2   HO
CONECT      C2     4 O2   N1   C8   C3
CONECT      N1     3 C2   C6   H1
CONECT      C8     4 C2   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 N1   C7   C5   H6
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C6   C4   O5   H5
CONECT      O5     2 C5   HC
CONECT      HO     1 O2
CONECT      H1     1 N1
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      HC     1 O5
END   
HET    CGB             25
HETSYN     CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETR
HETSYN   2 CGB OL
HETNAM     CGB CALYSTEGINE B2
FORMUL      CGB    C7 H13 N1 O4

RESIDUE   CGD     15
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   S
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C6   C2   N
CONECT      O      2 C    H
CONECT      C      3 O    S    N
CONECT      S      2 C6   C
CONECT      N      2 C1   C
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H      1 O
END   
HET    CGD             15
HETNAM     CGD 1,3-benzothiazol-2-ol
FORMUL      CGD    C7 H5 N1 O1 S1

RESIDUE   CGE     37
CONECT      C      3 O    CA   OAM
CONECT      N      3 CA   CAK  CAL
CONECT      O      1 C
CONECT      CL1    1 CAP
CONECT      CA     4 C    N    CAS  HA
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAD    3 CAE  CAG  HAD
CONECT      CAE    3 CAD  CAH  HAE
CONECT      CAF    3 CAI  SAN  HAF
CONECT      CAG    3 CAD  CAP  HAG
CONECT      CAH    3 CAE  CAS  HAH
CONECT      CAI    3 CAF  CAQ  HAI
CONECT      CAJ    4 CAK  CAR  HAJ HAJA
CONECT      CAK    4 N    CAJ  HAK HAKA
CONECT      CAL    4 N    CAQ  HAL HALA
CONECT      OAM    2 C    CAA
CONECT      SAN    2 CAF  CAR
CONECT      CAP    3 CL1  CAG  CAS
CONECT      CAQ    3 CAI  CAL  CAR
CONECT      CAR    3 CAJ  SAN  CAQ
CONECT      CAS    3 CA   CAH  CAP
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    CGE             37
HETSYN     CGE methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]py
HETSYN   2 CGE ridin-5(4H)-yl)ethanoate
HETNAM     CGE Clopidogrel
FORMUL      CGE    C16 H16 Cl1 N1 O2 S1

RESIDUE   CGF     31
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C7   N1   C2
CONECT      C7     4 C1   N7   O7   H7
CONECT      N7     3 C7  HN71 HN72
CONECT      O7     2 C7   HO7
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    CGF             31
HETNAM     CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CGF    C7 H14 N4 O6

RESIDUE   CGG     43
CONECT      C1     4 C2   O2   C15  C
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C15  H5
CONECT      C6     3 C7   O5   O6
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  O7   C13
CONECT      O1     1 C
CONECT      O2     2 C1   H10
CONECT      O3     2 C3   H11
CONECT      O4     2 C4   H12
CONECT      O5     2 C5   C6
CONECT      O6     1 C6
CONECT      O7     2 C12  H13
CONECT      O8     2 C13  H14
CONECT      C15    4 C1   C5   H15  H16
CONECT      C      3 C1   O1   O
CONECT      O      2 C    H17
CONECT      C14    3 C9   C13  H18
CONECT      C13    3 C12  O8   C14
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 O2
CONECT      H11    1 O3
CONECT      H12    1 O4
CONECT      H13    1 O7
CONECT      H14    1 O8
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 O
CONECT      H18    1 C14
END   
HET    CGG             43
HETNAM     CGG Chlorogenic acid
FORMUL      CGG    C16 H18 O9

RESIDUE   CGH     29
CONECT      C14    3 O32  C5   OXT
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C50  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C52  H46 H46A
CONECT      C52    4 C46  C51  H52 H52A
CONECT      C51    4 C52  C50  H51 H51A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    CGH             29
HETNAM     CGH N-cycloheptylglycine
FORMUL      CGH    C9 H17 N1 O2

RESIDUE   CGI     37
CONECT      C4     3 C3   O1   C17
CONECT      C14    3 C11  C9   C13
CONECT      C5     3 C6   O1   C16
CONECT      C6     3 C5   C7   H1
CONECT      C11    3 C14  N3   N4
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   N1   C15
CONECT      C9     3 C14  N1   N2
CONECT      C10    3 N2   N3   H3
CONECT      C12    3 C13  N4   H4
CONECT      C13    3 C14  C12  H5
CONECT      N1     3 C8   C9   H6
CONECT      N2     2 C9   C10
CONECT      C3     3 C4   C2   H7
CONECT      N3     2 C11  C10
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C18
CONECT      C2     3 C3   C1   H8
CONECT      O1     2 C4   C5
CONECT      N4     3 C11  C12  H9
CONECT      C15    3 C8   C16  H10
CONECT      C16    3 C5   C15  H11
CONECT      C17    3 C4   C18  H12
CONECT      C18    3 C1   C17  H13
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 N1
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 N4
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
END   
HET    CGI             37
HETNAM     CGI ~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d
HETNAM   2 CGI ]pyrimidin-4-amine
FORMUL      CGI    C18 H13 Cl N4 O

RESIDUE   CGJ     26
CONECT      C4     4 C5   O    H1   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      N1     2 C2   N
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      N2     3 C10  C1   C2
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   N2   C9
CONECT      C      4 C1   H7   H8   H9
CONECT      C1     3 N2   C    N
CONECT      C2     3 N1   N2   C3
CONECT      N      2 N1   C1
CONECT      O      2 C4   C3
CONECT      C3     4 C2   O    H10  H11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C3
CONECT      H11    1 C3
END   
HET    CGJ             26
HETNAM     CGJ 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
FORMUL      CGJ    C11 H11 N3 O1

RESIDUE   CGK     70
CONECT      O      2 CX   H1
CONECT      CX     4 O    CY   O1   SX
CONECT      CY     4 CX   CT   H2   H3
CONECT      CT     4 CY   CI   H4   H5
CONECT      CI     3 CT   OI2  OI1
CONECT      OI2    2 CI   H6
CONECT      OI1    1 CI
CONECT      O1     2 CX   C2
CONECT      C2     4 O1   C1   C3   H7
CONECT      C1     4 C2   SX   O3   H8
CONECT      SX     2 CX   C1
CONECT      C3     4 C2   O2   C4   H9
CONECT      O2     2 C3   H10
CONECT      C4     4 C3   O3   C5   H11
CONECT      O3     2 C1   C4
CONECT      C5     4 C4   O4   H12  H13
CONECT      O4     2 C5   P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     2 P1   H14
CONECT      O6     1 P1
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O9   O8   O10
CONECT      O9     1 P2
CONECT      O8     2 P2   H15
CONECT      O10    2 P2   CA1
CONECT      CA1    4 O10  CA2  H16  H17
CONECT      CA2    4 CA1  OA3  CA3  H18
CONECT      OA3    2 CA2  CA5
CONECT      CA5    4 OA3  CA4  N9A  H19
CONECT      CA4    4 CA5  OA2  CA3  H20
CONECT      OA2    2 CA4  H21
CONECT      CA3    4 CA2  CA4  OA1  H22
CONECT      OA1    2 CA3  H23
CONECT      N9A    3 CA5  C4A  C8A
CONECT      C4A    3 N9A  C5M  N3A
CONECT      C5M    3 C4A  N7A  C6A
CONECT      N7A    2 C5M  C8A
CONECT      C8A    3 N9A  N7A  H24
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H25
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5M  N1A  N6A
CONECT      N6A    3 C6A  H26  H27
CONECT      H1     1 O
CONECT      H2     1 CY
CONECT      H3     1 CY
CONECT      H4     1 CT
CONECT      H5     1 CT
CONECT      H6     1 OI2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 O2
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
xxCONECT      H14    1 O5
xxCONECT      H15    1 O8
CONECT      H16    1 CA1
CONECT      H17    1 CA1
CONECT      H18    1 CA2
CONECT      H19    1 CA5
CONECT      H20    1 CA4
CONECT      H21    1 OA2
CONECT      H22    1 CA3
CONECT      H23    1 OA1
CONECT      H24    1 C8A
CONECT      H25    1 C2A
CONECT      H26    1 N6A
CONECT      H27    1 N6A
END   
HET    CGK             70
HETNAM     CGK 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-
HETNAM   2 CGK (6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-
HETNAM   3 CGK yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]
HETNAM   4 CGK oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxat
HETNAM   5 CGK hiol-2-yl]propanoic acid
FORMUL      CGK    C19 H27 N5 O16 P2 S1

RESIDUE   CGL     49
CONECT      N      3 CA   H    HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SG2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB12 HB13
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB22 HB23
CONECT      SG2    2 SG   CB2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    CGL             49
HETNAM     CGL CYSTINE-GLUTATHIONE
FORMUL      CGL    C13 H22 N4 O8 S2

RESIDUE   CGM     92
CONECT      C6     4 C5   C7   H1   H2
CONECT      C5     3 C6   O1   O
CONECT      C8     4 C10  C9   C7   H3
CONECT      C4     4 C3   H4   H5   H6
CONECT      C2     4 C    O    C3   H7
CONECT      O8     1 C25
CONECT      C25    3 O8   C26  C23
CONECT      C26    3 C25  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28  H10  H11  H12
CONECT      C30    3 C28  C    H13
CONECT      C      4 C2   C30  C1   H14
CONECT      C1     4 C    H15  H16  H17
CONECT      C23    4 C25  C24  C22  H18
CONECT      C24    4 C23  H19  H20  H21
CONECT      C22    4 C23  C19  H22  H23
CONECT      C19    4 C22  C20  C10  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    3 C20  O7   H27
CONECT      O7     1 C21
CONECT      C10    4 C8   C19  O3   H28
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   O6   C12  H29
CONECT      O6     2 C11  C17
CONECT      C17    4 O6   C18  C16  H30
CONECT      C18    4 C17  H31  H32  H33
CONECT      C16    4 C17  O5   C13  H34
CONECT      O5     2 C16  H35
CONECT      C13    4 C16  N    C12  H36
CONECT      N      3 C13  C15  C14
CONECT      C15    4 N    H38  H39  H40
CONECT      C14    4 N    H41  H42  H43
CONECT      C12    4 C11  C13  O4   H44
CONECT      O4     2 C12  H45
CONECT      C9     4 C8   H46  H47  H48
CONECT      C7     4 C6   C8   O2   H49
CONECT      O2     2 C7   H50
CONECT      O1     1 C5
CONECT      O      2 C5   C2
CONECT      C3     4 C4   C2   H51  H52
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C30
CONECT      H14    1 C
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C10
CONECT      H29    1 C11
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C16
CONECT      H35    1 O5
CONECT      H36    1 C13
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C14
CONECT      H44    1 C12
CONECT      H45    1 O4
CONECT      H46    1 C9
CONECT      H47    1 C9
CONECT      H48    1 C9
CONECT      H49    1 C7
CONECT      H50    1 O2
CONECT      H51    1 C3
CONECT      H52    1 C3
END   
HET    CGM             92
HETNAM     CGM (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9
HETNAM   2 CGM ,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclo
HETNAM   3 CGM hexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-
HETNAM   4 CGM beta-D-glucopyranoside
FORMUL      CGM    C31 H51 N1 O9

RESIDUE   CGN     15
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   N    OE1
CONECT      N      3 CD   CA   HN
CONECT      OE1    1 CD
CONECT      C      3 CA   O    H
CONECT      CA     4 CB   N    C    HA
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN     1 N
CONECT      H      1 C
CONECT      HA     1 CA
END   
HET    CGN             15
HETNAM     CGN 5-OXO-PYRROLIDINE-2-CARBALDEHYDE
FORMUL      CGN    C5 H7 N1 O2

RESIDUE   CGO     70
CONECT      OAA    2 SAD  NAA
CONECT      CAB    3 CBP  CBT  HAB
CONECT      OAC    1 SAD
CONECT      SAD    4 OAA  OAC  OAE  CAI
CONECT      OAE    1 SAD
CONECT      CAF    3 CAG  CAK  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 SAD  CAH  CAJ
CONECT      CAJ    3 CAI  CAO  HAJ
CONECT      CAK    3 CAF  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAH  CAL  CAN
CONECT      CAN    3 CAM  CAO  NAV
CONECT      CAO    3 CAJ  CAN  NAP
CONECT      NAP    2 CAO  NAQ
CONECT      NAQ    2 NAP  CAR
CONECT      CAR    3 NAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAY  HAT
CONECT      OAU    2 SBC  NAU
CONECT      NAV    3 CAN HNAV HNAA
CONECT      CAW    3 CAR  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAT  CAX  CAZ
CONECT      CAZ    3 CAY  CBA  CBG
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBA  CBI  HBB
CONECT      SBC    4 OAU  OBE  OBF  CBR
CONECT      NBD    3 CBM HNBD HNBA
CONECT      OBE    1 SBC
CONECT      OBF    1 SBC
CONECT      CBG    3 CAZ  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBB  CBH  NBJ
CONECT      NBJ    2 CBI  NBK
CONECT      NBK    2 NBJ  CBL
CONECT      CBL    3 NBK  CBM  CBQ
CONECT      CBM    3 NBD  CBL  CBN
CONECT      CBN    3 CBM  CBO  CBS
CONECT      CBO    3 CBN  CBP  HBO
CONECT      CBP    3 CAB  CBO  HBP
CONECT      CBQ    3 CBL  CBR  HBQ
CONECT      CBR    3 SBC  CBQ  CBS
CONECT      CBS    3 CBN  CBR  CBT
CONECT      CBT    3 CAB  CBS  HBT
CONECT      NAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      NAU    1 OAU
CONECT     HNAV    1 NAV
CONECT     HNAA    1 NAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HNBD    1 NBD
CONECT     HNBA    1 NBD
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBT    1 CBT
END   
HET    CGO             70
HETSYN     CGO congo red
HETNAM     CGO sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-
HETNAM   2 CGO diyl)bis(4-aminonaphthalene-1-sulfonate)
FORMUL      CGO    C32 H22 N6 Na2 O6 S2

RESIDUE   CGP     63
CONECT      P      4 O1P  O2P  O3B  O5D
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5B    2 C5X HO5C
CONECT      C5X    4 O5B  C4X H51C H52C
CONECT      C4X    4 C5X  O4B  C3X  H4B
CONECT      O4B    2 C4X  C1X
CONECT      C3X    4 C4X  O3B  C2X  H3B
CONECT      O3B    2 P    C3X
CONECT      C2X    4 C3X  C1X H21C H22C
CONECT      C1X    4 O4B  C2X  N1C  H1B
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  N3C  O2C
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  CC5  N4C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      O2C    1 CC2
CONECT      N4C    3 CC4 H41C H42C
CONECT      O5D    2 P    C5D
CONECT      C5D    4 O5D  C4D H51G H52G
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3G
CONECT      C2D    4 C3D  C1D H21G H22G
CONECT      C1D    4 O4D  C2D  N9G  H1D
CONECT      N9G    3 C1D  C8G  C4G
CONECT      C8G    3 N9G  N7G  H8G
CONECT      N7G    2 C8G  C5G
CONECT      C5G    3 N7G  C6G  C4G
CONECT      C6G    3 C5G  O6G  N1G
CONECT      O6G    1 C6G
CONECT      N1G    3 C6G  C2G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G HN1G HN2G
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N9G  C5G  N3G
xxCONECT     HOP2    1 O2P
CONECT     HO5C    1 O5B
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4B    1 C4X
CONECT      H3B    1 C3X
CONECT     H21C    1 C2X
CONECT     H22C    1 C2X
CONECT      H1B    1 C1X
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT     H51G    1 C5D
CONECT     H52G    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3G    1 O3D
CONECT     H21G    1 C2D
CONECT     H22G    1 C2D
CONECT      H1D    1 C1D
CONECT      H8G    1 C8G
CONECT      H1G    1 N1G
CONECT     HN1G    1 N2G
CONECT     HN2G    1 N2G
END   
HET    CGP             63
HETNAM     CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      CGP    C19 H25 N8 O10 P1

RESIDUE   CGQ     48
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 C3   N8   H71
CONECT      N8     2 C7   N12
CONECT      C9     3 C1   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    3 C9  H111 H112
CONECT      N12    3 N8   C13 H121
CONECT      C13    3 N12  N15  N19
CONECT      N15    3 C13 H151 H152
CONECT      N19    3 C13  N20 H191
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C22 H211
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26 H271
CONECT      C28    3 C26  N29  N30
CONECT      N29    3 C28 H291 H292
CONECT      N30    3 C28 H301 H302
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 N12
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H191    1 N19
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    CGQ             48
HETSYN     CGQ CGP40215A; BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] C
HETSYN   2 CGQ ARBONIMIDIC DIHYDRAZIDE
HETNAM     CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[A
HETNAM   2 CGQ MINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM
FORMUL      CGQ    C17 H22 N9

RESIDUE   CGR     59
CONECT      O2B    2 PB  HO2B
CONECT      PB     4 O2B  O1B  O3  O5'R
CONECT      O1B    1 PB
CONECT      O3     2 PB   PA
CONECT      PA     4 O3   O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA  HO1A
CONECT     O5'R    2 PB  C5'R
CONECT     C5'R    4O5'R C4'R  H51  H52
CONECT     C4'R    4C5'R O4'R C3'R HC4'
CONECT     O4'R    2C4'R C1'R
CONECT     C1'R    4O4'R C2'R  N7  HC1'
CONECT     C2'R    4C1'R O2'R C3'R HC2'
CONECT     O2'R    2C2'R  HO2
CONECT     C3'R    4C4'R C2'R O3'R HC3'
CONECT     O3'R    2C3'R  HO3
CONECT      N7     3C1'R  C8   C5A
CONECT      C8     4 N7   N9   H81  H82
CONECT      N9     3 C8   C1'  C4A
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4A    3 N9   C5A  N3A
CONECT      C5A    3 N7   C4A  C6A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A H2A1 H2A2
CONECT      N1A    3 C2A  C6A HN1A
CONECT      C6A    3 C5A  N1A  O6A
CONECT      O6A    1 C6A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT      H51    1C5'R
CONECT      H52    1C5'R
CONECT     HC4'    1C4'R
CONECT     HC1'    1C1'R
CONECT     HC2'    1C2'R
CONECT      HO2    1O2'R
CONECT     HC3'    1C3'R
CONECT      HO3    1O3'R
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     HN1A    1 N1A
END   
HET    CGR             59
HETSYN     CGR CYCLIC GDP-RIBOSE
HETNAM     CGR CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE
FORMUL      CGR    C15 H23 N5 O14 P2

RESIDUE   CGS     50
CONECT      N1     3 CC   CA   S4
CONECT      CC     4 N1   C5   HC1  HC2
CONECT      CA     4 N1   C34  CB   HA
CONECT      S4     4 N1   C17  O32  O33
CONECT      C5     3 CC   CD   CY
CONECT      CD     3 C5   CE   HD
CONECT      CE     3 CD   CZ   HE
CONECT      CZ     3 CE   N11  HZ
CONECT      N11    2 CZ   CY
CONECT      CY     3 C5   N11  HY
CONECT      C17    3 S4   CE2  CE1
CONECT      CE2    3 C17  CD2  HE2
CONECT      CD2    3 CE2  C20  HD2
CONECT      C20    3 CD2  CD1  O27
CONECT      CD1    3 C20  CE1  HD1
CONECT      CE1    3 C17  CD1  HE1
CONECT      O27    2 C20  COM
CONECT      COM    4 O27 HOM1 HOM2 HOM3
CONECT      O32    1 S4
CONECT      O33    1 S4
CONECT      C34    3 CA   N35  O47
CONECT      N35    3 C34  O48  H49
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      O47    1 C34
CONECT      O48    2 N35  H50
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HY     1 CY
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HOM1    1 COM
CONECT     HOM2    1 COM
CONECT     HOM3    1 COM
CONECT      H49    1 N35
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      H50    1 O48
END   
HET    CGS             50
HETSYN     CGS CGS-27023A
HETNAM     CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)A
HETNAM   2 CGS MINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE
FORMUL      CGS    C18 H23 N3 O5 S1

RESIDUE   CGT     47
CONECT      C1     4 S1   C2   C7   H1
CONECT      S1     2 C1   C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C7   C6   H5
CONECT      C7     4 C1   C5  H7C1 H7C2
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      CB     4 CG   C13 HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C13    3 S1   CB   N17
CONECT      N17    2 C13  O18
CONECT      O18    2 N17  S19
CONECT      S19    4 O18  O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H22    1 O22
END   
HET    CGT             47
HETSYN     CGT (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCL
HETSYN   2 CGT OHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     CGT CARBA-GLUCOTROPAEOLIN
FORMUL      CGT    C15 H21 N1 O8 S2

RESIDUE   CGU     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    3 CG  OE11 OE12
CONECT      CD2    3 CG  OE21 OE22
CONECT     OE11    1 CD1
CONECT     OE12    2 CD1 HE12
CONECT     OE21    1 CD2
CONECT     OE22    2 CD2 HE22
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HE12    1OE12
CONECT     HE22    1OE22
END   
HET    CGU             22
HETNAM     CGU GAMMA-CARBOXY-GLUTAMIC ACID
FORMUL      CGU    C6 H9 N1 O6

RESIDUE   CGV     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      SG     2 CB   CD1
CONECT      OZ2    2 CE1  H8
CONECT      CE1    3 OZ2  OZ3  CD1
CONECT      OZ3    1 CE1
CONECT      CD1    4 SG   CE1  OD2  H9
CONECT      OD2    2 CD1  H10
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H8     1 OZ2
CONECT      H9     1 CD1
CONECT      H10    1 OD2
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    CGV             21
HETNAM     CGV S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
FORMUL      CGV    C5 H9 N1 O5 S1

RESIDUE   CGW     28
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H5
CONECT      CB     4 CA   NAQ  H6   H7
CONECT      OXT    1 C
CONECT      CAF    4 CAL  SAJ  H8   H9
CONECT      CAG    4 CAM  SAJ  H10  H11
CONECT      CAL    3 CAF  CAM  CAN
CONECT      CAM    3 CAG  CAL  NAQ
CONECT      CAN    3 CAL  NAI  OAC
CONECT      CAO    3 NAI  NAQ  OAD
CONECT      NAI    3 CAN  CAO  H12
CONECT      NAQ    3 CB   CAM  CAO
CONECT      OAC    1 CAN
CONECT      OAD    1 CAO
CONECT      SAJ    2 CAF  CAG
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 O
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 NAI
END   
HET    CGW             28
HETNAM     CGW (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrot
HETNAM   2 CGW hieno[3,4-d]pyrimidin-1-yl]propanoic acid
FORMUL      CGW    C9 H11 N3 O4 S1

RESIDUE   CGX     42
CONECT      C5     3 C4   C6   CAJ
CONECT      C4     3 C5   N3   NAP
CONECT      C2     3 N1   N3   NAO
CONECT      C6     3 C5   N1   NAE
CONECT      CAA    4 CAB  CAD  H1   H2
CONECT      CAB    4 CAA  CAC  H3   H4
CONECT      CAC    4 CAB  CAF  H5   H6
CONECT      CAD    4 CAA  NAE  H7   H8
CONECT      CAF    4 CAC  NAE  H9   H10
CONECT      CAJ    4 C5   CAK  H11  H12
CONECT      CAK    4 CAJ  H13  H14  H15
CONECT      CAQ    4 CAR  CAS  NAP  H16
CONECT      CAR    4 CAQ  CAS  H17  H18
CONECT      CAS    4 CAQ  CAR  H19  H20
CONECT      N1     2 C2   C6
CONECT      N3     2 C4   C2
CONECT      NAE    3 C6   CAD  CAF
CONECT      NAO    3 C2   H21  H22
CONECT      NAP    3 C4   CAQ  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAQ
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAS
CONECT      H20    1 CAS
CONECT      H21    1 NAO
CONECT      H22    1 NAO
CONECT      H23    1 NAP
END   
HET    CGX             42
HETNAM     CGX N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-
HETNAM   2 CGX diamine
FORMUL      CGX    C14 H23 N5

RESIDUE   CGY     40
CONECT      C1     3 C1'  C2   C6
CONECT      C1'    4 C1   C2'  O4' H1'1
CONECT      C2     3 C1   N1   N3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3' H3'1
CONECT      C4     3 C5   N3   N4
CONECT      C4'    4 C3'  C5'  O4' H4'1
CONECT      C5     3 C4   C6   N5
CONECT      C5'    4 C4'  O5' H5'2 H5'1
CONECT      C6     3 C1   C5   H61
CONECT      N1     3 C2   H12  H11
CONECT      N3     2 C2   C4
CONECT      N4     3 C4   H41  H42
CONECT      N5     3 C5   ON1  ON2
CONECT      O3'    2 C3' H3'2
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      ON1    2 N5  HN11
CONECT      ON2    2 N5  HN21
CONECT      OP1    1 P
CONECT      OP2    2 P    H1
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H61    1 C6
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H3'2    1 O3'
CONECT     HN11    1 ON1
CONECT     HN21    1 ON2
xxCONECT      H1     1 OP2
CONECT      OP3    2 P   HO3'
xxCONECT     HO3'    1 OP3
END   
HET    CGY             40
HETNAM     CGY (1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyami
HETNAM   2 CGY no)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
FORMUL      CGY    C10 H17 N4 O8 P1

RESIDUE    CH     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CH              36
HETNAM     CH  N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CH     C9 H15 N3 O8 P1 1+

RESIDUE   CH0    216
CONECT      C1     4 O1   C2   O5  H114
CONECT      O1     2 C1   C34
CONECT      C2     4 C1   O2   C3   H1
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      O4     2 C4   C55
CONECT      C5     4 C4   O5   C6   H6
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H7   H8
CONECT      O6     2 C6   H9
CONECT      C7     4 C8   C12  H10  H11
CONECT      C8     4 C7   C9   O8   H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C9   C11  C13  H15
CONECT      C11    4 C10  C12  C16  C24
CONECT      C12    4 C7   C11  H16  H17
CONECT      C13    4 C10  C14  H18  H19
CONECT      C14    4 C13  C15  O7   H20
CONECT      C15    4 C14  C16  C17  H21
CONECT      C16    4 C11  C15  C20  H22
CONECT      C17    4 C15  C18  C21  H23
CONECT      C18    4 C17  C19  C23  C25
CONECT      C19    4 C18  C20  O9   H24
CONECT      C20    4 C16  C19  H25  H26
CONECT      C21    4 C17  C22  H27  H28
CONECT      C22    4 C21  C23  H29  H30
CONECT      C23    4 C18  C22  C26  H31
CONECT      C24    4 C11  H32  H33  H34
CONECT      C25    4 C18  H35  H36  H37
CONECT      O7     2 C14  C33
CONECT      O8     2 C8   C35
CONECT      C26    4 C23  C27  C30  H38
CONECT      C27    4 C26  C28  H39  H40
CONECT      C28    4 C27  C29  H41  H42
CONECT      C29    4 C28  H43  H44  H45
CONECT      C30    4 C26  H46  H47  H48
CONECT      O9     2 C19  C31
CONECT      C31    4 O9   C32  H49  H50
CONECT      C32    4 C31  O11  H51  H52
CONECT      C33    4 O7   C34  H53  H54
CONECT      C34    4 O1   C33  H55  H56
CONECT      C35    4 O8   C36  H57  H58
CONECT      C36    4 C35  O10  H59  H60
CONECT      O10    2 C36  C43
CONECT      O11    2 C32  C37
CONECT      C37    4 O11  C38  O12  H61
CONECT      C38    4 C37  C39  O15  H62
CONECT      O12    2 C37  C40
CONECT      C39    4 C38  C41  O16  H63
CONECT      C40    4 O12  C41  C42  H64
CONECT      C41    4 C39  C40  O13  H65
CONECT      O13    2 C41  C56
CONECT      C42    4 C40  O14  H66  H67
CONECT      O14    2 C42  H68
CONECT      O15    2 C38  H69
CONECT      O16    2 C39  H70
CONECT      C43    4 O10  O17  C44  H71
CONECT      O17    2 C43  C46
CONECT      C44    4 C43  C45  O20  H72
CONECT      C45    4 C44  C47  O21  H73
CONECT      C46    4 O17  C47  C48  H74
CONECT      C47    4 C45  C46  O18  H75
CONECT      O18    2 C47  C49
CONECT      C48    4 C46  O19  H76  H77
CONECT      O19    2 C48  H78
CONECT      O20    2 C44  H79
CONECT      O21    2 C45  H80
CONECT      C49    4 O18  O22  C50  H81
CONECT      O22    2 C49  C52
CONECT      C50    4 C49  C51  O25  H82
CONECT      C51    4 C50  C53  O26  H83
CONECT      C52    4 O22  C53  C54  H84
CONECT      C53    4 C51  C52  O23  H85
CONECT      O23    2 C53  H86
CONECT      C54    4 C52  O24  H87  H88
CONECT      O24    2 C54  H89
CONECT      O25    2 C50  H90
CONECT      O26    2 C51  H91
CONECT      H1     1 C2
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      C55    4 O4   O27  C60  H92
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 O6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C26
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C29
CONECT      H44    1 C29
CONECT      H45    1 C29
CONECT      H46    1 C30
CONECT      H47    1 C30
CONECT      H48    1 C30
CONECT      H49    1 C31
CONECT      H50    1 C31
CONECT      H51    1 C32
CONECT      H52    1 C32
CONECT      H53    1 C33
CONECT      H54    1 C33
CONECT      H55    1 C34
CONECT      H56    1 C34
CONECT      H57    1 C35
CONECT      H58    1 C35
CONECT      H59    1 C36
CONECT      H60    1 C36
CONECT      H61    1 C37
CONECT      H62    1 C38
CONECT      H63    1 C39
CONECT      H64    1 C40
CONECT      H65    1 C41
CONECT      C56    4 O13  O32  C65  H93
CONECT      H66    1 C42
CONECT      H67    1 C42
CONECT      H68    1 O14
CONECT      H69    1 O15
CONECT      H70    1 O16
CONECT      H71    1 C43
CONECT      H72    1 C44
CONECT      H73    1 C45
CONECT      H74    1 C46
CONECT      H75    1 C47
CONECT      H76    1 C48
CONECT      H77    1 C48
CONECT      H78    1 O19
CONECT      H79    1 O20
CONECT      H80    1 O21
CONECT      H81    1 C49
CONECT      H82    1 C50
CONECT      H83    1 C51
CONECT      H84    1 C52
CONECT      H85    1 C53
CONECT      H86    1 O23
CONECT      H87    1 C54
CONECT      H88    1 C54
CONECT      H89    1 O24
CONECT      H90    1 O25
CONECT      H91    1 O26
CONECT      O27    2 C55  C57
CONECT      C57    4 O27  C58  C61  H94
CONECT      C58    4 C57  C59  O30  H95
CONECT      C59    4 C58  C60  O29  H96
CONECT      C60    4 C55  C59  O28  H97
CONECT      O28    2 C60  H98
CONECT      O29    2 C59  H99
CONECT      O30    2 C58 H100
CONECT      C61    4 C57  O31 H101 H102
CONECT      O31    2 C61 H103
CONECT      O32    2 C56  C62
CONECT      C62    4 O32  C63  C66 H104
CONECT      C63    4 C62  C64  O35 H105
CONECT      C64    4 C63  C65  O34 H106
CONECT      C65    4 C56  C64  O33 H107
CONECT      O33    2 C65 H108
CONECT      O34    2 C64 H109
CONECT      O35    2 C63 H110
CONECT      C66    4 C62  O36 H111 H112
CONECT      O36    2 C66 H113
CONECT      H92    1 C55
CONECT      H93    1 C56
CONECT      H94    1 C57
CONECT      H95    1 C58
CONECT      H96    1 C59
CONECT      H97    1 C60
CONECT      H98    1 O28
CONECT      H99    1 O29
CONECT     H100    1 O30
CONECT     H101    1 C61
CONECT     H102    1 C61
CONECT     H103    1 O31
CONECT     H104    1 C62
CONECT     H105    1 C63
CONECT     H106    1 C64
CONECT     H107    1 C65
CONECT     H108    1 O33
CONECT     H109    1 O34
CONECT     H110    1 O35
CONECT     H111    1 C66
CONECT     H112    1 C66
CONECT     H113    1 O36
CONECT     H114    1 C1
END   
HET    CH0            216
HETSYN     CH0 3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane
HETNAM     CH0 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alph
HETNAM   2 CH0 a)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-gluco
HETNAM   3 CH0 pyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-
HETNAM   4 CH0 glucopyranosyl-beta-D-glucopyranoside
FORMUL      CH0    C66 H114 O36

RESIDUE   CH1     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4' H3'2  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H3'2    1 C3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    CH1             44
HETNAM     CH1 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CH1    C9 H16 N3 O13 P3

RESIDUE   CH2      3
CONECT      C      2 H1   H2
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    CH2              3
HETNAM     CH2 METHYLENE GROUP
FORMUL      CH2    C1 H2

RESIDUE   CH3      5
CONECT      C      4 HC1  HC2  HC3  HC4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HC4    1 C
END   
HET    CH3              5
HETNAM     CH3 METHYL GROUP
FORMUL      CH3    C1 H4

RESIDUE   CH4     33
CONECT      CA     4 CB1  CB2  C    HA
CONECT      CB1    4 CA   NG1 HB12 HB13
CONECT      NG1    3 CB1  CD1  HG1
CONECT      CD1    4 NG1  CE1 HD12 HD13
CONECT      CE1    4 CD1  NZ1 HE12 HE13
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CB2    4 CA   NG2 HB22 HB23
CONECT      NG2    3 CB2  CD2  HG2
CONECT      CD2    4 NG2  CE2 HD22 HD23
CONECT      CE2    4 CD2  NZ2 HE22 HE23
CONECT      NZ2    3 CE2 HZ21 HZ22
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA     1 CA
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HG1    1 NG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG2    1 NG2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      H      1 C
END   
HET    CH4             33
HETNAM     CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}
HETNAM   2 CH4 PROPANAL
FORMUL      CH4    C8 H20 N4 O1

RESIDUE   CH5     37
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT      H2P    1 O2P
END   
HET    CH5             37
HETSYN     CH5 GLYCERO-3-PHOSPHOCHOLINE
HETNAM     CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMET
HETNAM   2 CH5 HYLETHANAMINIUM
FORMUL      CH5    C8 H21 N1 O6 P1 1+

RESIDUE   CH6     43
CONECT      N1     3 CA1 HN11 HN12
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      SD     2 CE   CG1
CONECT      CG1    4 SD   CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CH6             43
HETSYN     CH6 CHROMOPHORE (MET-TYR-GLY)
HETNAM     CH6 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-h
HETNAM   2 CH6 ydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol
HETNAM   3 CH6 -1-yl}acetic acid
FORMUL      CH6    C16 H19 N3 O4 S1

RESIDUE   CH7     41
CONECT      NZ     2 CA1  CE
CONECT      CA1    3 NZ   CB   C1
CONECT      CB     4 CA1  CG   HB1 HB2A
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE  HD1A HD2A
CONECT      CE     4 NZ   CD  HE1A HE2A
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HB1    1 CB
CONECT     HB2A    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CH7             41
HETSYN     CH7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CH7 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHY
HETNAM   2 CH7 DROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC AC
HETNAM   3 CH7 ID
FORMUL      CH7    C17 H17 N3 O4

RESIDUE   CH8     24
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAN    3 CAF  CAG  OAK
CONECT      OAK    2 CAN  CAO
CONECT      CAO    3 OAK  CAI  CAM
CONECT      CAI    3 CAO  CAH  HAI
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAL    3 CAH  CL1  CAJ
CONECT      CL1    1 CAL
CONECT      CAJ    3 CAL  CAM  HAJ
CONECT      CAM    3 CAO  CAJ  OAA
CONECT      OAA    2 CAM  HAA
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAA    1 OAA
CONECT      HAH    1 CAH
END   
HET    CH8             24
HETNAM     CH8 5-CHLORO-2-PHENOXYPHENOL
FORMUL      CH8    C12 H9 Cl1 O2

RESIDUE   CH9     23
CONECT      CAH    3 CAC  CAL  HAH
CONECT      CAC    3 CAH  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAI  HAD
CONECT      CAI    3 CAD  CAL  HAI
CONECT      CAL    3 CAH  CAI  CAM
CONECT      CAM    3 CAL  CAJ  CAK
CONECT      CAJ    3 CAM  CAF  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAM  CAG  OAA
CONECT      OAA    2 CAK  HAA
CONECT      HAH    1 CAH
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAA    1 OAA
END   
HET    CH9             23
HETSYN     CH9 1,1'-BIPHENYL-2-OL; 2-PHENYLPHENOL
HETNAM     CH9 2-HYDROXYBIPHENYL
FORMUL      CH9    C12 H10 O1

RESIDUE   CHA     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    4 C3   C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
END   
HET    CHA             30
HETNAM     CHA 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE
FORMUL      CHA    C9 H19 N1 O1

RESIDUE   CHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    CHB             16
HETNAM     CHB 3-CHLORO-4-HYDROXYBENZOIC ACID
FORMUL      CHB    C7 H5 Cl1 O3

RESIDUE   CHC     74
CONECT      C1     4 C2   C10 HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C10  HC5
CONECT      C6     4 C5   C7   C26  HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22 H20C
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  OT1  OT2
CONECT      C25    4 C26 H251 H252 H253
CONECT      C26    4 C6   C25 H261 H262
CONECT      OT1    2 C24 HT1O
CONECT      OT2    1 C24
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H20C    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HT1O    1 OT1
END   
HET    CHC             74
HETNAM     CHC 6-ETHYL-CHENODEOXYCHOLIC ACID
FORMUL      CHC    C26 H44 O4

RESIDUE   CHD     69
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24  H26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 O26
END   
HET    CHD             69
HETNAM     CHD CHOLIC ACID
FORMUL      CHD    C24 H40 O5

RESIDUE   CHF     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    CHF             37
HETNAM     CHF CYCLOHEXYLFLUOROSTATONE
FORMUL      CHF    C11 H19 F2 N1 O4

RESIDUE   CHG     26
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 CA   C2   C6   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HOXT    1 OXT
END   
HET    CHG             26
HETNAM     CHG CYCLOHEXYL-GLYCINE
FORMUL      CHG    C8 H15 N1 O2

RESIDUE   CHH     28
CONECT      O7     1 C5
CONECT      C5     3 O7   C6   C4
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C9   C10  C8
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1   H81  H82  H83
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CHH             28
HETSYN     CHH 4-KETOAMYLTRIMETHYLAMMONIUM
HETNAM     CHH N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM
FORMUL      CHH    C8 H18 N1 O1 1+

RESIDUE   CHI     54
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   C8   HN1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HN2
CONECT      C10    4 N2   C11  C17 H101
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  C16
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O3   C15  H14
CONECT      O3     2 C14  HO3
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N3   C15 H161 H162
CONECT      C17    4 C10  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  F1   C22
CONECT      F1     1 C21
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C18  C22 H231
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HO3    1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
END   
HET    CHI             54
HETNAM     CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL
HETNAM   2 CHI )-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
FORMUL      CHI    C23 H23 Cl1 F1 N3 O3

RESIDUE   CHJ     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   O13  C3
CONECT      O13    2 C2   C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  O20  C16
CONECT      O20    2 C15  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C14  C18  H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H7
CONECT      C7     3 C5   C12  C8
CONECT      C12    4 C7   H8   H9   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C4   C9
CONECT      H1     1 C1
CONECT      H2     1 O20
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C8
END   
HET    CHJ             32
HETNAM     CHJ 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
FORMUL      CHJ    C16 H11 Cl1 O4

RESIDUE   CHK     55
CONECT      OX1    1 CX1
CONECT      CX1    3 OX1  CX2  NX1
CONECT      CX2    4 CX1  CX3 HX21 HX22
CONECT      CX3    4 CX2  CX4  CX8  H1
CONECT      CX4    4 CX3  CX5 HX41 HX42
CONECT      CX5    4 CX4  CX6 HX51 HX52
CONECT      CX6    4 CX5  CX7 HX61 HX62
CONECT      CX7    4 CX6  CX8 HX71 HX72
CONECT      CX8    4 CX3  CX7 HX81 HX82
CONECT      NX1    3 CX1  CX9  CXB
CONECT      CX9    4 NX1  CXA HX91 HX92
CONECT      CXA    4 CX9  OX2 HXA1 HXA2
CONECT      OX2    2 CXA  HX2
CONECT      CXB    4 NX1  CXC HXB1 HXB2
CONECT      CXC    4 CXB  OX3  CXD  HXC
CONECT      OX3    2 CXC  HX3
CONECT      CXD    4 CXC  OX4  CXE  HXD
CONECT      OX4    2 CXD  HX4
CONECT      CXE    4 CXD  OX5  CXF  HXE
CONECT      OX5    2 CXE  HX5
CONECT      CXF    4 CXE  OX6  CXG  HXF
CONECT      OX6    2 CXF  HX6
CONECT      CXG    4 CXF  OX7 HXG1 HXG2
CONECT      OX7    2 CXG  HX7
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT      H1     1 CX3
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HX71    1 CX7
CONECT     HX72    1 CX7
CONECT     HX81    1 CX8
CONECT     HX82    1 CX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT     HXA1    1 CXA
CONECT     HXA2    1 CXA
CONECT      HX2    1 OX2
CONECT     HXB1    1 CXB
CONECT     HXB2    1 CXB
CONECT      HXC    1 CXC
CONECT      HX3    1 OX3
CONECT      HXD    1 CXD
CONECT      HX4    1 OX4
CONECT      HXE    1 CXE
CONECT      HX5    1 OX5
CONECT      HXF    1 CXF
CONECT      HX6    1 OX6
CONECT     HXG1    1 CXG
CONECT     HXG2    1 CXG
CONECT      HX7    1 OX7
END   
HET    CHK             55
HETSYN     CHK C-HEGA-8; CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE
HETNAM     CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-X
HETNAM   2 CHK YLO-HEXITOL
FORMUL      CHK    C16 H31 N O7

RESIDUE   CHL    136
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  H1
CONECT      CHC    3 C4B  C1C  H2
CONECT      CHD    3 C4C  C1D  H3
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H67
CONECT      C3A    4 C2A  C4A  CMA  H68
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A  H4   H5   H6
CONECT      CAA    4 C2A  CBA  H7   H8
CONECT      CBA    4 CAA  CGA  H9   H10
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B  H11  H12  H13
CONECT      CAB    3 C3B  CBB  H14
CONECT      CBB    3 CAB  H15  H16
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    3 C2C  OMC  H17
CONECT      OMC    1 CMC
CONECT      CAC    4 C3C  CBC  H18  H19
CONECT      CBC    4 CAC  H20  H21  H22
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D  H23  H24  H25
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  H26
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D  H27  H28  H29
CONECT      C1     4 O2A  C2   H30  H31
CONECT      C2     3 C1   C3   H32
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H33  H34  H35
CONECT      C5     4 C3   C6   H36  H37
CONECT      C6     4 C5   C7   H38  H39
CONECT      C7     4 C6   C8   H40  H41
CONECT      C8     4 C7   C9   C10  H42
CONECT      C9     4 C8   H43  H44  H45
CONECT      C10    4 C8   C11  H46  H47
CONECT      C11    4 C10  C12  H48  H49
CONECT      C12    4 C11  C13  H50  H51
CONECT      C13    4 C12  C14  C15  H52
CONECT      C14    4 C13  H53  H54  H55
CONECT      C15    4 C13  C16  H56  H69
CONECT      C16    4 C15  C17  H57  H70
CONECT      C17    4 C16  C18  H58  H59
CONECT      C18    4 C17  C19  C20  H60
CONECT      C19    4 C18  H61  H62  H63
CONECT      C20    4 C18  H64  H65  H66
CONECT      H1     1 CHB
CONECT      H2     1 CHC
CONECT      H3     1 CHD
CONECT      H4     1 CMA
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CBA
CONECT      H10    1 CBA
CONECT      H11    1 CMB
CONECT      H12    1 CMB
CONECT      H13    1 CMB
CONECT      H14    1 CAB
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CMC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CBC
CONECT      H23    1 CMD
CONECT      H24    1 CMD
CONECT      H25    1 CMD
CONECT      H26    1 CBD
CONECT      H27    1 CED
CONECT      H28    1 CED
CONECT      H29    1 CED
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 C2
CONECT      H33    1 C4
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C7
CONECT      H41    1 C7
CONECT      H42    1 C8
CONECT      H43    1 C9
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C10
CONECT      H47    1 C10
CONECT      H48    1 C11
CONECT      H49    1 C11
CONECT      H50    1 C12
CONECT      H51    1 C12
CONECT      H52    1 C13
CONECT      H53    1 C14
CONECT      H54    1 C14
CONECT      H55    1 C14
CONECT      H56    1 C15
CONECT      H57    1 C16
CONECT      H58    1 C17
CONECT      H59    1 C17
CONECT      H60    1 C18
CONECT      H61    1 C19
CONECT      H62    1 C19
CONECT      H63    1 C19
CONECT      H64    1 C20
CONECT      H65    1 C20
CONECT      H66    1 C20
CONECT      H67    1 C2A
CONECT      H68    1 C3A
CONECT      H69    1 C15
CONECT      H70    1 C16
END   
HET    CHL            136
HETNAM     CHL CHLOROPHYLL B
FORMUL      CHL    C55 H70 Mg1 N4 O6 2+

RESIDUE   CHM     10
CONECT      C1     4 C2   CL1  H11  H12
CONECT      C2     3 C1   C3   O
CONECT      C3     4 C2   CL3  H31  H32
CONECT      O      1 C2
CONECT      CL1    1 C1
CONECT      CL3    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CHM             10
HETSYN     CHM CHLOROMETYL-KETONE
HETNAM     CHM 1,3-DICHLORO-PROPAN-2-ONE
FORMUL      CHM    C3 H4 Cl2 O1

RESIDUE   CHN     25
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C7   C3   H21
CONECT      C7     4 C2   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   N2   H51
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31  H32
CONECT      N2     3 C5  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CHN             25
HETNAM     CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE
FORMUL      CHN    C7 H16 N2

RESIDUE   CHO     75
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O24  N25
CONECT      O24    1 C24
CONECT      N25    3 C24  C26  HN
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    3 C26  OT1  OT2
CONECT      OT1    1 C27
CONECT      OT2    2 C27  HOT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN     1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HOT    1 OT2
END   
HET    CHO             75
HETNAM     CHO GLYCOCHENODEOXYCHOLIC ACID
FORMUL      CHO    C26 H43 N1 O5

RESIDUE   CHP     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HC2    1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CHP             21
HETNAM     CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE
FORMUL      CHP    C8 H8 Cl1 N1 O3

RESIDUE   CHQ     31
CONECT      N      3 CA   CP   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NP
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      ND1    3 CE1  CG   HD1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 NE2  CG   HD2
CONECT      CG     3 CB   ND1  CD2
CONECT      NP     3 C    CAP  CDP
CONECT      CAP    4 NP   CP   CBP  HAP
CONECT      CP     3 N    CAP  OP
CONECT      OP     1 CP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 ND1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
END   
HET    CHQ             31
HETSYN     CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2
HETSYN   2 CHQ -A]PYRAZINE-1,4-DIONE
HETNAM     CHQ CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR
FORMUL      CHQ    C11 H14 N4 O2

RESIDUE   CHR     81
CONECT      C1     3 C2   C9   C12
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   O2   C5   C33
CONECT      O2     2 C4   C5
CONECT      C5     4 C4   O2   C6   H5
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    4 C9   O1   C11  H10
CONECT      O1     2 C10  C13
CONECT      C11    4 C10  O6   C12  H11
CONECT      O6     2 C11  C20
CONECT      C12    3 C1   C11  H12
CONECT      C13    4 O1   O3   C14  H13
CONECT      O3     2 C13  C17
CONECT      C14    4 C13  N1   C15  H14
CONECT      N1     3 C14  C19  HN1
CONECT      C19    4 N1  H191 H192 H193
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C15  HO4
CONECT      C16    4 C15  O5   C17  H16
CONECT      O5     2 C16  HO5
CONECT      C17    4 O3   C16  C18  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    3 O6   O7   C21
CONECT      O7     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  O9   C23
CONECT      O9     2 C22  HO9
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O8   C29
CONECT      O8     2 C28  C31
CONECT      C31    4 O8  H311 H312 H313
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C32
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C4   O10  C35  H33
CONECT      O10    2 C33  C34
CONECT      C34    3 O10  O11  O12
CONECT      O11    1 C34
CONECT      O12    2 C34  C35
CONECT      C35    4 C33  O12 H351 H352
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN1    1 N1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO9    1 O9
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    CHR             81
HETSYN     CHR NCS-CHROMOPHORE
HETNAM     CHR NEOCARZINOSTATIN-CHROMOPHORE
FORMUL      CHR    C35 H33 N1 O12

RESIDUE   CHS     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    CHS             36
HETNAM     CHS 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
FORMUL      CHS    C11 H21 N1 O3

RESIDUE   CHT     21
CONECT      C4     4 C5   O6  HC41 HC42
CONECT      C5     4 C4   N1  HC51 HC52
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT      O6     2 C4   HO6
CONECT      N1     4 C5   C6   C7   C8
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO6    1 O6
END   
HET    CHT             21
HETNAM     CHT CHOLINE ION
FORMUL      CHT    C5 H14 N1 O1 1+

RESIDUE   CHU     51
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   C3
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C13  C9
CONECT      C13    4 C8   C14  H2   H3
CONECT      C20    3 C19  N21  H4
CONECT      C22    3 C14  C23  F33
CONECT      C26    3 C14  C25  H5
CONECT      C1     3 C4   C2   O15
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C6   C2   H7
CONECT      C9     3 C8   O10  O11
CONECT      O10    2 C5   C9
CONECT      O11    1 C9
CONECT      C12    4 C7   H8   H9   H10
CONECT      C14    3 C13  C22  C26
CONECT      O15    2 C1   C16
CONECT      C16    3 O15  N17  N21
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H11
CONECT      C19    3 C20  C18  H12
CONECT      N21    2 C20  C16
CONECT      C23    3 C22  N24  N27
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H13
CONECT      N27    3 C23  S28  H14
CONECT      S28    4 N27  N29  O31  O32
CONECT      N29    3 S28  C30  H15
CONECT      C30    4 N29  H16  H17  H18
CONECT      O31    1 S28
CONECT      O32    1 S28
CONECT      F33    1 C22
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C26
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C25
CONECT      H14    1 N27
CONECT      H15    1 N29
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C30
END   
HET    CHU             51
HETSYN     CHU CH5126766
HETNAM     CHU N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H
HETNAM   2 CHU -chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric di
HETNAM   3 CHU amide
FORMUL      CHU    C21 H18 F1 N5 O5 S1

RESIDUE   CHV     30
CONECT      C1     3 O11  C2   O6
CONECT      O11    1 C1
CONECT      C2     3 C1   O13  C3
CONECT      O13    2 C2   C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  O20  C16
CONECT      O20    2 C15  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C14  C18  H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   O6   C7
CONECT      O6     2 C1   C5
CONECT      C7     3 C5   C8   H6
CONECT      C8     3 C7   O12  C9
CONECT      O12    2 C8   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C4   C9   H9
CONECT      H1     1 O20
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 O12
CONECT      H8     1 C9
CONECT      H9     1 C10
END   
HET    CHV             30
HETNAM     CHV 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-on
HETNAM   2 CHV e
FORMUL      CHV    C15 H9 Cl1 O5

RESIDUE   CHW     49
CONECT      OAA    2 CAB HOAA
CONECT      CAB    3 OAA  CAC  CAO
CONECT      CAC    3 CAB  CAD  CAP
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAR
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAH1
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  CAS
CONECT      CAK    4 CAJ  OAL  CAT  HAK
CONECT      OAL    2 CAK HOAL
CONECT      OAM    1 CAN
CONECT      CAN    3 OAM  CAO  HAN
CONECT      CAO    3 CAB  CAN  CAU
CONECT      CAP    3 CAC  OAQ  CAV
CONECT      OAQ    2 CAP HOAQ
CONECT      CAR    4 CAF  HAR HARA HARB
CONECT      CAS    4 CAJ  HAS HASA HASB
CONECT      CAT    4 CAK  HAT HATA HATB
CONECT      CAU    3 CAO  CAV  CAX
CONECT      CAV    3 CAP  CAU CLAW
CONECT     CLAW    1 CAV
CONECT      CAX    4 CAU  HAX HAXA HAXB
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HOAL    1 OAL
CONECT      HAN    1 CAN
CONECT     HOAQ    1 OAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAI    1 CAI
CONECT     HAH1    1 CAH
END   
HET    CHW             49
HETNAM     CHW 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dime
HETNAM   2 CHW thylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
FORMUL      CHW    C19 H25 Cl1 O4

RESIDUE   CHX     18
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CHX             18
HETNAM     CHX CYCLOHEXANE
FORMUL      CHX    C6 H12

RESIDUE   CHZ     26
CONECT      OAA    1 CAM
CONECT      CAM    3 OAA  CAO  CAP
CONECT      CAO    3 CAM  CAI  CAQ
CONECT      CAI    3 CAO  CAE  HAI
CONECT      CAE    3 CAI  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  OAC  CAQ
CONECT      OAC    2 CAK HOAC
CONECT      CAQ    3 CAO  CAK  CAN
CONECT      CAN    3 CAQ  OAB  CAR
CONECT      OAB    1 CAN
CONECT      CAR    3 CAN  CAP  CAL
CONECT      CAP    3 CAM  CAR  CAJ
CONECT      CAJ    3 CAP  CAF  HAJ
CONECT      CAF    3 CAJ  CAH  HAF
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAL    3 CAR  CAH  OAD
CONECT      OAD    2 CAL HOAD
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
END   
HET    CHZ             26
HETSYN     CHZ Chrysazin
HETNAM     CHZ 1,8-dihydroxyanthracene-9,10-dione
FORMUL      CHZ    C14 H8 O4

RESIDUE   CI0     59
CONECT      N1     3 C21  C1   C2
CONECT      N3     3 C10  C16  C9
CONECT      C4     4 C3   H1   H2   H3
CONECT      C5     4 C6   N2   H4   H5
CONECT      C6     4 C5   C9   H6   H7
CONECT      C7     4 C8   N2   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C10    3 N3   C15  C11
CONECT      C13    3 C12  C14  H12
CONECT      C15    3 C10  C14  N4
CONECT      C17    4 C1   C18  N5   H13
CONECT      C20    4 C19  H14  H15  H16
CONECT      C21    4 N1   C19  H17  H18
CONECT      C1     4 N1   C17  H19  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 N3   N4   O2
CONECT      C18    4 C17  H24  H25  H26
CONECT      C19    4 C20  C21  N5   H27
CONECT      C2     3 N1   C3   O1
CONECT      C3     4 C4   C2   N2   H28
CONECT      C9     4 N3   C6   C8   H29
CONECT      N2     3 C5   C7   C3
CONECT      N4     3 C15  C16  H31
CONECT      N5     3 C17  C19  H32
CONECT      O1     1 C2
CONECT      O2     1 C16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C13
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C3
CONECT      H29    1 C9
CONECT      H31    1 N4
CONECT      H32    1 N5
END   
HET    CI0             59
HETNAM     CI0 1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxo
HETNAM   2 CI0 propan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol
HETNAM   3 CI0 -2-one
FORMUL      CI0    C21 H31 N5 O2

RESIDUE   CI1     56
CONECT      O32    1 S30
CONECT      S30    4 O32  O31  CP   NJ
CONECT      O31    1 S30
CONECT      CP     4 S30  CGB HP1C HP2C
CONECT      CGB    3 CP   CD2  CD1
CONECT      CD2    3 CGB  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CGB  CE1  HD1
CONECT      NJ     3 S30  CI   CH
CONECT      CI     4 NJ   CK  HI1C HI2C
CONECT      CK     4 CI   CG  HK1C HK2C
CONECT      CG     4 CK   CF  HG1C HG2C
CONECT      CH     4 NJ   CF  HH1C HH2C
CONECT      CF     4 CG   CH   CB   CO
CONECT      CB     3 CF   O13  CM
CONECT      O13    1 CB
CONECT      CM     3 CB   CA   HM
CONECT      CA     3 CM   O14  CE
CONECT      O14    2 CA   H14
CONECT      CE     3 CA   OAN  OAO
CONECT      OAN    2 CE   HAN
CONECT      OAO    1 CE
CONECT      CO     4 CF   CGA HO1C HO2C
CONECT      CGA    3 CO   CDB  CDA
CONECT      CDB    3 CGA  CEB  HDB
CONECT      CEB    3 CDB  CZB  HEB
CONECT      CDA    3 CGA  CEA  HDA
CONECT      CEA    3 CDA  CZB  HEA
CONECT      CZB    3 CEB  CEA  CL
CONECT      CL     1 CZB
CONECT     HP1C    1 CP
CONECT     HP2C    1 CP
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT     HI1C    1 CI
CONECT     HI2C    1 CI
CONECT     HH1C    1 CH
CONECT     HH2C    1 CH
CONECT     HK1C    1 CK
CONECT     HK2C    1 CK
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HO1C    1 CO
CONECT     HO2C    1 CO
CONECT      HM     1 CM
CONECT      H14    1 O14
CONECT      HAN    1 OAN
CONECT      HDB    1 CDB
CONECT      HDA    1 CDA
CONECT      HEB    1 CEB
CONECT      HEA    1 CEA
END   
HET    CI1             56
HETNAM     CI1 (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piper
HETNAM   2 CI1 idin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
FORMUL      CI1    C23 H24 Cl1 N1 O6 S1

RESIDUE   CI2     55
CONECT      C1     4 C2   H24  H25  H26
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   C22  H27
CONECT      C5     4 C4   C6   H28  H29
CONECT      C6     4 C5   C7   H30  H31
CONECT      C7     4 C6   C8   C22  H32
CONECT      C8     4 C7   C9   C19  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  C12  C17  H38
CONECT      C12    4 C11  C13  H39  H40
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C11  C16  C18  C19
CONECT      C18    4 C17  H45  H46  H47
CONECT      C19    4 C8   C17  C20  H48
CONECT      C20    4 C19  C21  H49  H50
CONECT      C21    4 C20  C22  H51  H52
CONECT      C22    4 C4   C7   C21  C23
CONECT      C23    4 C22  H53  H54  H55
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C18
CONECT      H46    1 C18
CONECT      H47    1 C18
CONECT      H48    1 C19
CONECT      H49    1 C20
CONECT      H50    1 C20
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C23
CONECT      H54    1 C23
CONECT      H55    1 C23
END   
HET    CI2             55
HETNAM     CI2 (5BETA)-PREGNANE-3,20-DIONE
FORMUL      CI2    C21 H32 O2

RESIDUE   CI3     53
CONECT      CL     1 CZB
CONECT      CZB    3 CL   CEA  CEB
CONECT      CEA    3 CZB  CDA  HEA
CONECT      CDA    3 CEA  CGA  HDA
CONECT      CEB    3 CZB  CDB  HEB
CONECT      CDB    3 CEB  CGA  HDB
CONECT      CGA    3 CDA  CDB  CO
CONECT      CO     4 CGA  CF  HO1C HO2C
CONECT      CF     4 CO   CH   CB   CG
CONECT      CH     4 CF   NJ  HH1C HH2C
CONECT      CB     3 CF   O13  CM
CONECT      O13    1 CB
CONECT      CM     3 CB   CA   HM
CONECT      CA     3 CM   O14  CE
CONECT      O14    2 CA   H14
CONECT      CE     3 CA   OAO  OAN
CONECT      CG     4 CF   CK  HG1C HG2C
CONECT      OAO    1 CE
CONECT      OAN    2 CE   HAN
CONECT      CK     4 CG   CI  HK1C HK2C
CONECT      CI     4 CK   NJ  HI1C HI2C
CONECT      NJ     3 CH   CI   CP
CONECT      CP     4 NJ   CGB HP1C HP2C
CONECT      CGB    3 CP   CD1  CD2
CONECT      CD1    3 CGB  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CGB  CE2  HD2
CONECT      HEB    1 CEB
CONECT      HEA    1 CEA
CONECT      HDB    1 CDB
CONECT      HDA    1 CDA
CONECT     HO1C    1 CO
CONECT     HO2C    1 CO
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HH1C    1 CH
CONECT     HH2C    1 CH
CONECT      HM     1 CM
CONECT      H14    1 O14
CONECT      HAN    1 OAN
CONECT     HK1C    1 CK
CONECT     HK2C    1 CK
CONECT     HI1C    1 CI
CONECT     HI2C    1 CI
CONECT     HP1C    1 CP
CONECT     HP2C    1 CP
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
END   
HET    CI3             53
HETNAM     CI3 (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]
HETNAM   2 CI3 -2-hydroxy-4-oxobut-2-enoic acid
FORMUL      CI3    C23 H24 Cl1 N1 O4

RESIDUE   CI4     32
CONECT      CL     1 CAP
CONECT      CA0    4 CAH  NAV  HA0 HA0A
CONECT      OAB    1 CAS
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAO HOAD
CONECT      FAE    1 CAN
CONECT      CAG    3 CAJ  CAM  HAG
CONECT      CAH    3 CA0  CAI  CAN
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAP  CAQ  HAK
CONECT      CAM    3 OAC  CAG  CAO
CONECT      CAN    3 FAE  CAH  CAP
CONECT      CAO    3 OAD  CAM  CAU
CONECT      CAP    3 CL   CAK  CAN
CONECT      CAQ    3 CAI  CAK  HAQ
CONECT      CAR    4 CAT  NAV  HAR HARA
CONECT      CAS    3 OAB  CAU  NAV
CONECT      CAT    3 CAJ  CAR  CAU
CONECT      CAU    3 CAO  CAS  CAT
CONECT      NAV    3 CA0  CAR  CAS
CONECT      HA0    1 CA0
CONECT     HA0A    1 CA0
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    CI4             32
HETSYN     CI4 XZ-116
HETNAM     CI4 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1
HETNAM   2 CI4 H-isoindol-1-one
FORMUL      CI4    C15 H11 Cl1 F1 N1 O3

RESIDUE   CI5     55
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  NAH
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAG    3 CAB  NAI  NAJ
CONECT      CAK    4 CAL  NAH  H5   H6
CONECT      CAL    4 CAK  CAP  OAM  H7
CONECT      CAN    3 NAH  OAM  OAO
CONECT      CAP    3 CAL  NAQ  OAT
CONECT      CAR    4 CAS  CAU  NAQ  H8
CONECT      CAS    3 CAR  CAW  CBA
CONECT      CAU    4 CAR  CAV  H9   H10
CONECT      CAV    4 CAU  H11  H12  H13
CONECT      CAW    3 CAS  CAX  CBB
CONECT      CAX    3 CAW  CAY  CBE
CONECT      CAY    3 CAX  CAZ  H14
CONECT      CAZ    3 CAY  CBA  H15
CONECT      CBA    3 CAS  CAZ  H16
CONECT      CBB    3 CAW  CBC  H17
CONECT      CBC    3 CBB  CBD  H18
CONECT      CBD    3 CBC  CBE  H19
CONECT      CBE    3 CAX  CBD  H20
CONECT      NAH    3 CAE  CAK  CAN
CONECT      NAI    3 CAG  H21  H22
CONECT      NAJ    2 CAG  H23
CONECT      NAQ    3 CAP  CAR  H24
CONECT      OAM    2 CAL  CAN
CONECT      OAO    1 CAN
CONECT      OAT    1 CAP
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAR
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CBA
CONECT      H17    1 CBB
CONECT      H18    1 CBC
CONECT      H19    1 CBD
CONECT      H20    1 CBE
CONECT      H21    1 NAI
CONECT      H22    1 NAI
CONECT      H23    1 NAJ
CONECT      H24    1 NAQ
END   
HET    CI5             55
HETNAM     CI5 (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-napht
HETNAM   2 CI5 halen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-car
HETNAM   3 CI5 boxamide
FORMUL      CI5    C24 H24 N4 O3

RESIDUE   CI7     45
CONECT      C10    3 C09  C11  C14
CONECT      N12    3 C22  C11  N13
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C15  C19  H2
CONECT      C22    3 N12  C23  C27
CONECT      C24    3 C23  C25  H3
CONECT      C26    3 C25  C27  H4
CONECT      C01    4 S02  H5   H6   H7
CONECT      C06    3 C08  N05  O07
CONECT      C08    4 C06  C09  H8   H9
CONECT      C09    4 C10  C08  H10  H11
CONECT      C11    3 C10  N12  H12
CONECT      C14    3 C10  C15  N13
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 C17  C19  CL1
CONECT      C19    3 C20  C18  H14
CONECT      C23    3 C22  C24  H15
CONECT      C25    3 C24  C26  BR2
CONECT      C27    3 C22  C26  H16
CONECT      N05    3 C06  S02  H17
CONECT      N13    2 N12  C14
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      O07    1 C06
CONECT      S02    4 C01  N05  O03  O04
CONECT      BR2    1 C25
CONECT      CL1    1 C18
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C26
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C27
CONECT      H17    1 N05
END   
HET    CI7             45
HETNAM     CI7 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl
HETNAM   2 CI7 ]-N-(methanesulfonyl)propanamide
FORMUL      CI7    C19 H17 Br Cl N3 O3 S

RESIDUE   CI8     78
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C3   O1   C21
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   S1   C19
CONECT      C5     3 C6   S1   N2
CONECT      C6     4 C5   N1   H5   H6
CONECT      O1     2 C1   C2
CONECT      S1     2 C4   C5
CONECT      N1     3 C6   C7   H7
CONECT      C7     3 N1   O2   C8
CONECT      O2     1 C7
CONECT      C8     4 C7   C9   C11  C18
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    3 C9   O3   O4
CONECT      O3     2 C10  H10
CONECT      O4     1 C10
CONECT      C11    4 C8   C12  H11  H12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F1   C15
CONECT      F1     1 C14
CONECT      C15    3 C14  F2   C16
CONECT      F2     1 C15
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C8   C17  H15  H16
CONECT      N2     2 C5   C19
CONECT      C19    3 C4   N2   C20
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C2   C20  O5
CONECT      O5     2 C21  C22
CONECT      C22    4 O5   C23  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    4 C23  N3   H22  H23
CONECT      N3     4 C24  C25  C26  C28
CONECT      C25    4 N3   H24  H25  H26
CONECT      C26    4 N3   C27  H27  H28
CONECT      C27    4 C26  O6   H29  H30
CONECT      O6     2 C27  H31
CONECT      C28    4 N3   C29  H32  H33
CONECT      C29    4 C28  O7   H34  H35
CONECT      O7     2 C29  H36
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N1
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 O3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 O6
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 O7
END   
HET    CI8             78
HETNAM     CI8 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]p
HETNAM   2 CI8 ropoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl
HETNAM   3 CI8 ]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic aci
HETNAM   4 CI8 d
FORMUL      CI8    C29 H36 F2 N3 O7 S

RESIDUE   CI9     98
CONECT      OAA    2 CBN  HAA
CONECT      CBN    3 OAA  OAG  CAZ
CONECT      OAG    1 CBN
CONECT      CAZ    4 CBN  CBB HAZ1 HAZ2
CONECT      CBB    4 CAZ  CBW HBB1 HBB2
CONECT      CBW    4 CBB  CBP  NBI  HBW
CONECT      CBP    3 CBW  OAI  OAC
CONECT      OAI    2 CBP  HAI
CONECT      OAC    1 CBP
CONECT      NBI    3 CBW  CBQ  HBI
CONECT      CBQ    3 NBI  OAD  N
CONECT      OAD    1 CBQ
CONECT      N      3 CBQ  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CAP HB1C HB2C
CONECT      CAP    4 CB   CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBC HAQ1 HAQ2
CONECT      CBC    4 CAQ  NBX HBC1 HBC2
CONECT      NBX    3 CBC  CAO  NBF
CONECT      CAO    3 NBX  CBR  HAO
CONECT      NBF    2 NBX  NBE
CONECT      NBE    2 NBF  CBR
CONECT      CBR    3 CAO  NBE  CBD
CONECT      CBD    4 CBR  OBM HBD1 HBD2
CONECT      OBM    2 CBD  CAY
CONECT      CAY    4 OBM  CAX HAY1 HAY2
CONECT      CAX    4 CAY  OBL HAX1 HAX2
CONECT      OBL    2 CAX  CAW
CONECT      CAW    4 OBL  CAV HAW1 HAW2
CONECT      CAV    4 CAW  OBK HAV1 HAV2
CONECT      OBK    2 CAV  CAU
CONECT      CAU    4 OBK  CAT HAU1 HAU2
CONECT      CAT    4 CAU  OBJ HAT1 HAT2
CONECT      OBJ    2 CAT  CAS
CONECT      CAS    4 OBJ  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NBG HAR1 HAR2
CONECT      NBG    3 CAR  CBT  HBG
CONECT      CBT    3 NBG  CAM  CBU
CONECT      CAM    3 CBT  CAL  HAM
CONECT      CAL    3 CAM  CBS  HAL
CONECT      CBS    3 CAL  NBY  CAN
CONECT      NBY    3 CBS  OAJ  OAE
CONECT      OAJ    2 NBY  HAJ
CONECT      OAE    2 NBY  HAE
CONECT      CAN    3 CBS  CBU  HAN
CONECT      CBU    3 CBT  CAN  NBZ
CONECT      NBZ    3 CBU  OAK  OAF
CONECT      OAK    2 NBZ  HAK
CONECT      OAF    2 NBZ  HAF
CONECT      HAA    1 OAA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBW    1 CBW
CONECT      HBI    1 NBI
CONECT      HAI    1 OAI
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HAO    1 CAO
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBG    1 NBG
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAE    1 OAE
CONECT      HAJ    1 OAJ
CONECT      HAK    1 OAK
CONECT      HAF    1 OAF
END   
HET    CI9             98
HETNAM     CI9 N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO
HETNAM   2 CI9 }-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]-
HETNAM   3 CI9 1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
FORMUL      CI9    C29 H46 N8 O15

RESIDUE   CIA     48
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   C13
CONECT      N9     3 C8   C5   HN9
CONECT      C5     3 C6   N9   C4
CONECT      C4     3 C3   C5   H4
CONECT      C13    4 C8   N12  C22  H13
CONECT      N12    3 C13  C17  C11
CONECT      C17    3 N12  O20  C16
CONECT      O20    1 C17
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C16  C31  C18
CONECT      C31    3 N15  O32  C11
CONECT      O32    1 C31
CONECT      C11    4 N12  C31  C10  H11
CONECT      C10    4 C7   C11 H101 H102
CONECT      C18    4 N15 H181 H182 H183
CONECT      C22    3 C13  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O30  C24
CONECT      O30    2 C25  C29
CONECT      C29    4 O30  O28 H291 H292
CONECT      O28    2 C29  C24
CONECT      C24    3 C25  O28  C23
CONECT      C23    3 C22  C24  H23
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H23    1 C23
END   
HET    CIA             48
HETSYN     CIA TADALAFIL; CIALIS
HETNAM     CIA 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYD
HETNAM   2 CIA RO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE
FORMUL      CIA    C22 H19 N3 O4

RESIDUE   CIB     64
CONECT      N1     3 CA1  C10  HN1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C10    3 N1   C25  O28
CONECT      C25    4 C10 H251 H252 H253
CONECT      O28    1 C10
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  C19 HG31 HG32
CONECT      CE3    4 C19 HE31 HE32 HE33
CONECT      C19    4 CG3  CE3 H191 H192
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      H3     1 C3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE33    1 CE3
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CIB             64
HETSYN     CIB CALPAIN IHIBITOR I
HETNAM     CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENT
HETNAM   2 CIB YLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
FORMUL      CIB    C20 H37 N3 O4

RESIDUE   CIC    103
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1P
CONECT      C1P    4 S1P  C1   H11  H12
CONECT      C1     4 C1P  C2  H111 H123
CONECT      C2     4 C1   O2   C3   C4
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   O51  O52
CONECT      O51    1 C5
CONECT      O52    2 C5  HO52
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1P
CONECT      H12    1 C1P
CONECT     H111    1 C1
CONECT     H123    1 C1
CONECT      HO2    1 O2
CONECT     HO32    1 O32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO52    1 O52
END   
HET    CIC            103
HETNAM     CIC CITRYL-THIOETHER-COENZYME *A
FORMUL      CIC    C27 H44 N7 O21 P3 S1

RESIDUE   CID     39
CONECT      C20    3 C18  C21  C22
CONECT      C18    4 C20  O16 H181 H182
CONECT      O16    2 C18  N11
CONECT      N11    2 O16  C10
CONECT      C10    3 N11  C2   H10
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21 CL26  C25
CONECT     CL26    1 C23
CONECT      C25    3 C23 CL27  C24
CONECT     CL27    1 C25
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C20  C24  H22
CONECT      N5     3 C9   C2   C11
CONECT      C9     3 N5   N4   S14
CONECT      N4     2 C9   C1
CONECT      C1     3 N4   C2   C3
CONECT      C2     3 C10  N5   C1
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C13  H8
CONECT      C13    3 C8   C17  H13
CONECT      C17    3 C13 CL19  C12
CONECT     CL19    1 C17
CONECT      C12    3 C17  C7   H12
CONECT      C7     3 C3   C12  H7
CONECT      C11    3 N5   C15  H11
CONECT      S14    2 C9   C15
CONECT      C15    3 C11  S14  H15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
END   
HET    CID             39
HETNAM     CID 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALD
HETNAM   2 CID EHYDE O-(3,4-DICHLOROBENZYL)OXIME
FORMUL      CID    C19 H12 Cl3 N3 O1 S1

RESIDUE   CIE     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   S11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      S11    4 C2   OBA  OBB  N12
CONECT      OBA    1 S11
CONECT      OBB    1 S11
CONECT      N12    3 S11  C13  H12
CONECT      C13    3 N12  O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  C2'  H14
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N14  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3' CL4'  C5'
CONECT     CL4'    1 C4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 N1'  C5'  O7'
CONECT      O7'    2 C6'  C8'
CONECT      C8'    4 O7' H8'1 H8'2 H8'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT      H14    1 N14
CONECT      H5'    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    CIE             42
HETSYN     CIE CHLORIMURON ETHYL
HETNAM     CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]
HETNAM   2 CIE AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
FORMUL      CIE    C15 H15 Cl1 N4 O6 S1

RESIDUE   CIG     12
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  N08
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  H05
CONECT      C06    3 C05  CL1  N08
CONECT      CL1    1 C06
CONECT      N08    2 C02  C06
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H03    1 C03
CONECT      H05    1 C05
END   
HET    CIG             12
HETNAM     CIG 2-AMINO-6-CHLOROPYRAZINE
FORMUL      CIG    C4 H4 Cl1 N3

RESIDUE   CIH     35
CONECT     CLAE    1 CAS
CONECT      CAS    3CLAE  CAJ  CAV
CONECT      CAJ    3 CAS  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CAL  HAI
CONECT      CAL    3 CAI  CAV  HAL
CONECT      CAV    3 CAS  CAL  CAW
CONECT      CAW    3 CAV  CAT  CAM
CONECT      CAT    3 CAW  CAN CLAF
CONECT      CAN    3 CAT  CAU  HAN
CONECT     CLAF    1 CAT
CONECT      CAM    3 CAW  CAK  HAM
CONECT      CAK    3 CAM  CAU  HAK
CONECT      CAU    3 CAN  CAK  NAO
CONECT      NAO    3 CAU  CAQ HNAO
CONECT      CAQ    3 NAO  OAC  CAR
CONECT      OAC    1 CAQ
CONECT      CAR    3 CAQ  CAG  CAP
CONECT      CAG    2 CAR  NAA
CONECT      NAA    1 CAG
CONECT      CAP    3 CAR  CAB  OAD
CONECT      CAB    4 CAP  HAB HABA HABB
CONECT      OAD    2 CAP HOAD
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT     HNAO    1 NAO
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
END   
HET    CIH             35
HETNAM     CIH (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybu
HETNAM   2 CIH t-2-enamide
FORMUL      CIH    C17 H12 Cl2 N2 O2

RESIDUE   CII     47
CONECT      O1     1 C8
CONECT      C8     3 O1   C9   N3
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N3     3 C8   C7   H3
CONECT      C7     4 N3   C15  C6   H7
CONECT      C15    4 C7   C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C6     3 C7   O2   N2
CONECT      O2     1 C6
CONECT      N2     3 C6   C5   HA
CONECT      C5     3 N2   C1   C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C4   HB
CONECT      C4     3 C5   C3   H4
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT      HB     1 C3
END   
HET    CII             47
HETNAM     CII N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cycloh
HETNAM   2 CII exanecarboxamide
FORMUL      CII    C17 H25 N3 O2

RESIDUE   CIJ     31
CONECT      CL     1 CAP
CONECT      OAA    1 CAR
CONECT      OAB    1 CAS
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAO HOAD
CONECT      FAE    1 CAN
CONECT      CAG    3 CAJ  CAM  HAG
CONECT      CAH    3 CAI  CAN  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAP  CAQ  HAK
CONECT      CAL    4 CAQ  NAV  HAL HALA
CONECT      CAM    3 OAC  CAG  CAO
CONECT      CAN    3 FAE  CAH  CAP
CONECT      CAO    3 OAD  CAM  CAU
CONECT      CAP    3 CL   CAK  CAN
CONECT      CAQ    3 CAI  CAK  CAL
CONECT      CAR    3 OAA  CAT  NAV
CONECT      CAS    3 OAB  CAU  NAV
CONECT      CAT    3 CAJ  CAR  CAU
CONECT      CAU    3 CAO  CAS  CAT
CONECT      NAV    3 CAL  CAR  CAS
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    CIJ             31
HETNAM     CIJ 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-
HETNAM   2 CIJ 1,3(2H)-dione
FORMUL      CIJ    C15 H9 Cl1 F1 N1 O4

RESIDUE   CIL     50
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   C6   H2
CONECT      C3     4 C1   C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     3 C2   N7   O10
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C14  H9
CONECT      O10    1 C6
CONECT      C11    3 C8   O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  S   H171 H172
CONECT      C18    4 C19  S   H181 H182
CONECT      C19    4 C18  C20  N21  H19
CONECT      C20    3 C19  O22  O23
CONECT      O22    2 C20  H22
CONECT      O23    1 C20
CONECT      N21    3 C19 H211 H122
CONECT      S      2 C17  C18
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H211    1 N21
CONECT     H122    1 N21
END   
HET    CIL             50
HETNAM     CIL CILASTATIN
FORMUL      CIL    C16 H26 N2 O5 S1

RESIDUE   CIN     22
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   C2'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O1'  O2'
CONECT      C4'    3 C4   O3'  O4'
CONECT      O1'    1 C3'
CONECT      O2'    2 C3'  HO2
CONECT      O3'    1 C4'
CONECT      O4'    2 C4'  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HO4    1 O4'
END   
HET    CIN             22
HETNAM     CIN 4-CARBOXYCINNAMIC ACID
FORMUL      CIN    C10 H8 O4

RESIDUE   CIO     50
CONECT      O25    2 C23  H25
CONECT      C23    3 O25  O24  C4
CONECT      O24    1 C23
CONECT      C4     4 C23  C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   C21  C7
CONECT      C21    2 C1   N22
CONECT      N22    1 C21
CONECT      C7     3 C1   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C10  C20  O14
CONECT      C20    3 C7   C13  H20
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      H25    1 O25
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H20    1 C20
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CIO             50
HETSYN     CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLO
HETSYN   2 CIO HEXANECARBOXYLIC ACID
HETNAM     CIO CILOMILAST
FORMUL      CIO    C20 H25 N1 O4

RESIDUE   CIP     28
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      C7     4 C2   P    H71  H72
CONECT      O1     2 C1   P
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P      4 C7   O1   O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
END   
HET    CIP             28
HETNAM     CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE
FORMUL      CIP    C7 H13 O7 P1

RESIDUE   CIQ     84
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CBI
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAD
CONECT      C5     3 C4   C6   CAE
CONECT      C6     3 N1   C5   NAX
CONECT      CAA    4 OAY  HAA HAAA HAAB
CONECT      CAB    4 CBG  HAB HABA HABB
CONECT      CAC    4 CBG  HAC HACA HACB
CONECT      CAD    3 C4   CBB  HAD
CONECT      CAE    3 C5   CBA  HAE
CONECT      CAF    4 CAG  CAH  HAF HAFA
CONECT      CAG    4 CAF  CAM  HAG HAGA
CONECT      CAH    4 CAF  CAN  HAH HAHA
CONECT      CAI    4 CAJ  CAQ  HAI HAIA
CONECT      CAJ    4 CAI  CAR  HAJ HAJA
CONECT      CAK    4 CAL  CAS  HAK HAKA
CONECT      CAL    4 CAK  OAZ  HAL HALA
CONECT      CAM    4 CAG  CBI  HAM HAMA
CONECT      CAN    4 CAH  CBI  HAN HANA
CONECT      CAO    4 CAT  CBH  HAO HAOA
CONECT      CAP    4 CAU  CBH  HAP HAPA
CONECT      CAQ    4 CAI  NBJ  HAQ HAQA
CONECT      CAR    4 CAJ  NBJ  HAR HARA
CONECT      CAS    4 CAK  NBJ  HAS HASA
CONECT      CAT    4 CAO  NBK  HAT HATA
CONECT      CAU    4 CAP  NBK  HAU HAUA
CONECT      NAX    3 C6   CBH HNAX
CONECT      OAY    2 CAA  CBA
CONECT      OAZ    2 CAL  CBB
CONECT      CBA    3 CAE  OAY  CBB
CONECT      CBB    3 CAD  OAZ  CBA
CONECT      CBG    4 CAB  CAC  NBK  HBG
CONECT      CBH    4 CAO  CAP  NAX  HBH
CONECT      CBI    4 C2   CAM  CAN  HBI
CONECT      NBJ    3 CAQ  CAR  CAS
CONECT      NBK    3 CAT  CAU  CBG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HNAX    1 NAX
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    CIQ             84
HETNAM     CIQ 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-
HETNAM   2 CIQ yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
FORMUL      CIQ    C30 H47 N5 O2

RESIDUE   CIR     25
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7  HN81 HN82
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    CIR             25
HETNAM     CIR CITRULLINE
FORMUL      CIR    C6 H13 N3 O3

RESIDUE   CIS    152
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   O1   C1   H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   C    N    H1
CONECT      C      4 C1   O    H1A  H2A
CONECT      O      2 C    C43
CONECT      C43    4 O    C44  O6   H43
CONECT      C44    4 C43  O3   C45  H44
CONECT      O3     2 C44  HO3
CONECT      O6     2 C43  C47
CONECT      C47    4 O6   C48  C46  H47
CONECT      C48    4 C47  O7  H481 H482
CONECT      O7     2 C48  HO7
CONECT      C46    4 C47  O5   C45  H46
CONECT      O5     2 C46  HO5
CONECT      C45    4 C44  C46  O4   H45
CONECT      O4     2 C45  S
CONECT      S      4 O4   O10  O9   O8
CONECT      O10    2 S    H10
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      HO3    1 O3
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      HO7    1 O7
CONECT      H46    1 C46
CONECT      HO5    1 O5
CONECT      H45    1 C45
CONECT      H10    1 O10
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    CIS            152
HETSYN     CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRA
HETSYN   2 CIS NOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFA
HETSYN   3 CIS TIDE
HETNAM     CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GAL
HETNAM   2 CIS ACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-EN
HETNAM   3 CIS AMIDE
FORMUL      CIS    C48 H91 N1 O11 S1

RESIDUE   CIT     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    CIT             21
HETNAM     CIT CITRIC ACID
FORMUL      CIT    C6 H8 O7

RESIDUE   CIU     34
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   N1  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      N1     3 C3   C7   HN1
CONECT      C7     3 N1   O2   N2
CONECT      O2     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   C9   C13
CONECT      I4     1 C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 I4   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    CIU             34
HETNAM     CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
FORMUL      CIU    C13 H17 I1 N2 O1

RESIDUE   CIV     49
CONECT      N1     3 CA1  H1  HN11
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD  HG12 HG11
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA32 HA31
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2  HB2  H5
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      CD     4 CG1  CE  HD2A HD1A
CONECT      CE     4 CD   NZ  HE2A HE1A
CONECT      NZ     3 CE   H3   H4
CONECT      H1     1 N1
CONECT     HN11    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG12    1 CG1
CONECT     HG11    1 CG1
CONECT     HA32    1 CA3
CONECT     HA31    1 CA3
CONECT      HB2    1 CB2
CONECT      H5     1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HD2A    1 CD
CONECT     HD1A    1 CD
CONECT     HE2A    1 CE
CONECT     HE1A    1 CE
CONECT      N4     3 C3   H2   H6
CONECT      H2     1 N4
CONECT      H3     1 NZ
CONECT      H4     1 NZ
CONECT      H6     1 N4
END   
HET    CIV             49
HETNAM     CIV 2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxypheny
HETNAM   2 CIV l)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide
FORMUL      CIV    C17 H24 N5 O3 1+

RESIDUE   CIW     36
CONECT      C1     3 C2   C6  CL24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  O23  H22 H22A
CONECT      O23    2 C15  C22
CONECT     CL24    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 O20
END   
HET    CIW             36
HETNAM     CIW 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,
HETNAM   2 CIW 3-benzodioxole-4-carboxylic acid
FORMUL      CIW    C17 H12 Cl1 N1 O5

RESIDUE   CIX     77
CONECT      C1     3 C2   C6   H38
CONECT      C2     3 C1   C3   H39
CONECT      C3     3 C2   C4   H40
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H42
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H36  H37
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H35
CONECT      C12    4 N11  C17  C13  H25
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    4 C13  C15  C16  H28
CONECT      C15    4 C14  H32  H33  H34
CONECT      C16    4 C14  H29  H30  H31
CONECT      N19    3 C17  C20  H24
CONECT      C20    4 N19  C25  C21  H14
CONECT      C25    3 C20  O26  N27
CONECT      O26    1 C25
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  C23  C24  H17
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    4 C22  H18  H19  H20
CONECT      C28    4 C29  N27  B33  H10
CONECT      C29    4 C28  C30  H8   H9
CONECT      C30    4 C29  C31  C32  H4
CONECT      C31    4 C30  H1   H2   H3
CONECT      C32    4 C30  H5   H6   H7
CONECT      N27    3 C25  C28  H13
CONECT      B33    3 C28  O34  O35
CONECT      O34    2 B33  H12
CONECT      O35    2 B33  H11
CONECT      H38    1 C1
CONECT      H39    1 C2
CONECT      H40    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C5
CONECT      H36    1 C7
CONECT      H37    1 C7
CONECT      H35    1 N11
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H24    1 N19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H10    1 C28
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H4     1 C30
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H13    1 N27
CONECT      H12    1 O34
CONECT      H11    1 O35
END   
HET    CIX             77
HETSYN     CIX MG262
HETNAM     CIX N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxybo
HETNAM   2 CIX ranyl)-3-methylbutyl]-L-leucinamide
FORMUL      CIX    C25 H42 B1 N3 O6

RESIDUE   CIY     23
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O9   H9
CONECT      O9     1 C9
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
END   
HET    CIY             23
HETSYN     CIY Coniferaldehyde
HETNAM     CIY (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
FORMUL      CIY    C10 H10 O3

RESIDUE   CIZ     15
CONECT      O4     1 C5
CONECT      C5     3 O4   O3   C3
CONECT      O3     2 C5   H1
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H2   H3   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H6
CONECT      O2     1 C1
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C2
CONECT      H6     1 O1
END   
HET    CIZ             15
HETSYN     CIZ CITRACONATE
HETNAM     CIZ (~{Z})-2-methylbut-2-enedioic acid
FORMUL      CIZ    C5 H6 O4

RESIDUE   CJ0     30
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C2     3 N1   N3   NAM
CONECT      C4     3 N3   C5   NAN
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAD  OAB  H2   H3
CONECT      CAC    4 CAF  OAB  H4   H5
CONECT      CAD    4 CAA  NAE  H6   H7
CONECT      CAF    4 CAC  NAE  H8   H9
CONECT      CAO    4 NAN  H10  H11  H12
CONECT      NAE    3 C6   CAD  CAF
CONECT      NAM    3 C2   H13  H14
CONECT      NAN    3 C4   CAO  H15
CONECT      OAB    2 CAA  CAC
CONECT      H1     1 C5
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 NAM
CONECT      H14    1 NAM
CONECT      H15    1 NAN
END   
HET    CJ0             30
HETNAM     CJ0 N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
FORMUL      CJ0    C9 H15 N5 O1

RESIDUE   CJ1     37
CONECT      C2     3 N3   O2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   O6
CONECT      C7     3 C5   C8   H1
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 C2'  O4'  N9   H10
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C1'  C8
CONECT      C8     3 C7   N9   H11
CONECT      N3     2 C2   C4
CONECT      O2     2 C2   H2
CONECT      N1     2 C2   C6
CONECT      O6     2 C6   H12
CONECT      OP2    2 P    H14
CONECT      H1     1 C7
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 C8
xxCONECT      H14    1 OP2
CONECT      OP3    2 P   HO3'
xxCONECT     HO3'    1 OP3
CONECT      H2     1 O2
CONECT      H12    1 O6
END   
HET    CJ1             37
HETNAM     CJ1 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 CJ1 -7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
FORMUL      CJ1    C11 H14 N3 O8 P1

RESIDUE   CJ2     43
CONECT      C10    3 C08  C12  H1
CONECT      C11    3 C09  C12  H2
CONECT      C14    4 O13  H3   H4   H5
CONECT      C16    3 C02  N18  O17
CONECT      C20    3 C22  C19  H6
CONECT      C22    3 C20  C24  H7
CONECT      C23    3 C24  C25  C21
CONECT      C24    3 C22  C23  H8
CONECT      C25    4 C23  F26  F27  F28
CONECT      C01    3 C02  N03  O15
CONECT      C02    3 C16  C01  N04
CONECT      C06    4 C07  N04  H10  H11
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C10  C07  H12
CONECT      C09    3 C11  C07  H13
CONECT      C12    3 C10  C11  O13
CONECT      C19    3 C20  C21  N18
CONECT      C21    3 C23  C19  H14
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      N03    2 C01  N05
CONECT      N04    3 C02  C06  N05
CONECT      N05    2 N03  N04
CONECT      N18    3 C16  C19  H15
CONECT      O13    2 C14  C12
CONECT      O15    2 C01  H9
CONECT      O17    1 C16
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C21
CONECT      H15    1 N18
CONECT      H9     1 O15
END   
HET    CJ2             43
HETNAM     CJ2 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluo
HETNAM   2 CJ2 romethyl)phenyl]-1,2,3-triazole-4-carboxamide
FORMUL      CJ2    C18 H15 F3 N4 O3

RESIDUE   CJ3     22
CONECT      B1X    3 C4X  N2X  O1X
CONECT      C4X    3 B1X  C5X  C1X
CONECT      C5X    3 C4X  C6X  H1
CONECT      C6X    3 C5X  C7X  H2
CONECT      C7X    3 C6X  C8X  H3
CONECT      C8X    3 C7X  C1X  H4
CONECT      C1X    3 C4X  C8X  C2X
CONECT      C2X    3 C1X  N1X  H5
CONECT      N1X    2 C2X  N2X
CONECT      N2X    3 B1X  N1X  C3X
CONECT      C3X    3 N2X  N3X  S1X
CONECT      N3X    3 C3X  H6   H7
CONECT      S1X    1 C3X
CONECT      O1X    2 B1X  H8
CONECT      H1     1 C5X
CONECT      H2     1 C6X
CONECT      H3     1 C7X
CONECT      H4     1 C8X
CONECT      H5     1 C2X
CONECT      H6     1 N3X
CONECT      H7     1 N3X
CONECT      H8     1 O1X
END   
HET    CJ3             22
HETNAM     CJ3 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
FORMUL      CJ3    C8 H8 B1 N3 O1 S1

RESIDUE   CJ4     58
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    4 C04  N02  H4   H5
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    4 C04  N06  H8   H9
CONECT      C07    4 N06  H10  H11  H12
CONECT      C08    3 N06  N09  N14
CONECT      C10    3 C11  N09  H13
CONECT      C11    3 C10  C13  F12
CONECT      C13    3 C11  N14  N15
CONECT      C16    4 C17  N15  H14  H15
CONECT      C17    4 C16  C18  C19  H16
CONECT      C18    4 C17  N15  H17  H18
CONECT      C19    3 C17  N21  O20
CONECT      C22    4 C23  N21  H19  H20
CONECT      C23    3 C22  C24  N31
CONECT      C24    3 C23  N25  H21
CONECT      C26    3 C27  N25  N31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  N31  H25
CONECT      F12    1 C11
CONECT      N02    3 C01  C03  H26
CONECT      N06    3 C05  C07  C08
CONECT      N09    2 C08  C10
CONECT      N14    2 C08  C13
CONECT      N15    3 C13  C16  C18
CONECT      N21    3 C19  C22  H28
CONECT      N25    2 C24  C26
CONECT      N31    3 C23  C26  C30
CONECT      O20    1 C19
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C10
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 N02
CONECT      H28    1 N21
END   
HET    CJ4             58
HETNAM     CJ4 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrim
HETNAM   2 CJ4 idin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetid
HETNAM   3 CJ4 ine-3-carboxamide
FORMUL      CJ4    C21 H27 F1 N8 O1

RESIDUE   CJ5     63
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N14
CONECT      N03    3 C02  C04 H031
CONECT      C04    3 N03  C05  C13
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C13
CONECT      C09    4 C08  F10  F11  F12
CONECT      F10    1 C09
CONECT      F11    1 C09
CONECT      F12    1 C09
CONECT      C13    3 C04  C08 H131
CONECT      N14    3 C02  C15 H141
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C20 H171
CONECT      C18    3 C15  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C17  C19  N21
CONECT      N21    3 C20  C22 H211
CONECT      C22    3 N21  N23  N38
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  N27  N38
CONECT      N27    3 C26  C28 H271
CONECT      C28    3 N27  N29  C37
CONECT      N29    2 C28  N30
CONECT      N30    3 N29  C31 H301
CONECT      C31    3 N30  C32  C37
CONECT      C32    4 C31  C33  C36 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C32  C35 H362 H361
CONECT      C37    3 C28  C31 H371
CONECT      N38    2 C22  C26
CONECT     H031    1 N03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H131    1 C13
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 N21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 N27
CONECT     H301    1 N30
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H371    1 C37
END   
HET    CJ5             63
HETNAM     CJ5 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidi
HETNAM   2 CJ5 n-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      CJ5    C26 H25 F3 N8 O1

RESIDUE   CJ6     38
CONECT      C10    3 N09  N11  N12
CONECT      C13    3 C18  N12  N14
CONECT      C15    4 C16  C17  N14  H1
CONECT      C16    4 C15  C17  H2   H3
CONECT      C17    4 C15  C16  H4   H5
CONECT      C18    3 C13  C08  H6
CONECT      C01    4 N02  H7   H8   H9
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H11  H12
CONECT      C04    4 C03  N05  H13  H14
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H15  H16
CONECT      C07    4 N02  C06  H17  H18
CONECT      C08    3 C18  N05  N09
CONECT      N09    2 C10  C08
CONECT      N11    3 C10  H19  H20
CONECT      N12    2 C10  C13
CONECT      N14    3 C13  C15  H21
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 N11
CONECT      H20    1 N11
CONECT      H21    1 N14
END   
HET    CJ6             38
HETNAM     CJ6 N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4
HETNAM   2 CJ6 -diamine
FORMUL      CJ6    C12 H20 N6

RESIDUE   CJ7     44
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   F
CONECT      N4     2 N3   C7
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   C6   N
CONECT      N2     3 C11  C12  C16
CONECT      C      4 N    H5   H6   H7
CONECT      N3     2 N4   C9
CONECT      N1     2 C8   C9
CONECT      F      1 C4
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 N4   C6   C8
CONECT      C8     3 N1   C7   N
CONECT      N      3 C1   C    C8
CONECT      C9     3 N3   N1   S
CONECT      S      2 C9   C10
CONECT      C10    4 S    C11  H8   H9
CONECT      C11    4 N2   C10  H10  H11
CONECT      C12    4 N2   C13  H12  H13
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 N2   C15  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
END   
HET    CJ7             44
HETNAM     CJ7 8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}
HETNAM   2 CJ7 -5H-[1,2,4]triazino[5,6-b]indole
FORMUL      CJ7    C17 H20 F1 N5 S1

RESIDUE   CJ8     36
CONECT      CAC    4 CAA  H1   H2   H3
CONECT      CAA    4 CAC  CAB  H4   H5
CONECT      CAB    4 CAA  NAD  H6   H7
CONECT      NAD    3 CAB  CAE  H8
CONECT      CAE    3 NAD  OAN  CAF
CONECT      OAN    1 CAE
CONECT      CAF    4 CAE  OAM  CAG  H9
CONECT      OAM    2 CAF  H10
CONECT      CAG    4 CAF  OAP  CAH  H11
CONECT      OAP    2 CAG  H12
CONECT      CAH    3 CAG  OAO  NAI
CONECT      OAO    1 CAH
CONECT      NAI    3 CAH  CAJ  H13
CONECT      CAJ    4 NAI  CAK  H14  H15
CONECT      CAK    4 CAJ  CAL  H16  H17
CONECT      CAL    4 CAK  H18  H19  H20
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 NAD
CONECT      H9     1 CAF
CONECT      H10    1 OAM
CONECT      H11    1 CAG
CONECT      H12    1 OAP
CONECT      H13    1 NAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAL
END   
HET    CJ8             36
HETNAM     CJ8 (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-but
HETNAM   2 CJ8 anediamide
FORMUL      CJ8    C10 H20 N2 O4

RESIDUE   CJ9     36
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N11
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N12
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  N07  N11
CONECT      N07    3 C06  C08  H4
CONECT      C08    4 N07  C09  C10  H5
CONECT      C09    4 C08  C10  H6   H7
CONECT      C10    4 C08  C09  H8   H9
CONECT      N11    2 C02  C06
CONECT      N12    3 C04  C13  C17
CONECT      C13    4 N12  C14  H10  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 N12  C16  H18  H19
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C05
CONECT      H4     1 N07
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
END   
HET    CJ9             36
HETNAM     CJ9 N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
FORMUL      CJ9    C12 H19 N5

RESIDUE   CJA     43
CONECT      C10    3 C09  N11  H1
CONECT      C15    3 C17  C14  O16
CONECT      C17    4 C15  C20  C18  C19
CONECT      C20    4 C17  H2   H3   H4
CONECT      C22    3 C09  C23  N21
CONECT      C01    4 S02  H5   H6   H7
CONECT      C03    3 C23  S02  S04
CONECT      C05    3 C06  S04  H8
CONECT      C06    3 C05  C07  C23
CONECT      C07    4 C06  C08  H9   H10
CONECT      C08    4 C07  C09  H11  H12
CONECT      C09    3 C10  C22  C08
CONECT      C12    3 N11  N21  S13
CONECT      C14    4 C15  S13  H13  H14
CONECT      C18    4 C17  H15  H16  H17
CONECT      C19    4 C17  H18  H19  H20
CONECT      C23    3 C22  C03  C06
CONECT      N11    2 C10  C12
CONECT      N21    2 C22  C12
CONECT      O16    1 C15
CONECT      S02    2 C01  C03
CONECT      S04    2 C03  C05
CONECT      S13    2 C12  C14
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
END   
HET    CJA             43
HETNAM     CJA 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3
HETNAM   2 CJA ,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
FORMUL      CJA    C17 H20 N2 O1 S3

RESIDUE   CJB     33
CONECT      N1     3 C2A  C6A  C1
CONECT      O2A    1 C2A
CONECT      C2A    3 N1   O2A  N3
CONECT      N3     3 C2A  C4A  HN3
CONECT      C4A    3 N3   O4A  C5A
CONECT      O4A    1 C4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1   C5A  H6
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT      H6     1 C6A
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    CJB             33
HETSYN     CJB 1-D-glucopyranosyl-uracil; 1-beta-D-glucosylpyrimidine-
HETSYN   2 CJB 2,4(1H,3H)-dione; 1-D-glucosylpyrimidine-2,4(1H,3H)-dio
HETSYN   3 CJB ne; 1-glucosylpyrimidine-2,4(1H,3H)-dione
HETNAM     CJB 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione
FORMUL      CJB    C10 H14 N2 O7

RESIDUE   CJC     49
CONECT      O47    1 C28
CONECT      C28    3 O47  C27  N29
CONECT      C27    3 C28  N26  H1
CONECT      N29    3 C28  C22  H2
CONECT      C22    3 N29  C23  C21
CONECT      C23    3 C22  N26  N24
CONECT      N26    2 C27  C23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C20  H3
CONECT      C20    3 C25  C21  S19
CONECT      C21    3 C22  C20  H4
CONECT      S19    2 C20  C10
CONECT      C10    3 S19  N9   N11
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   N13  C3
CONECT      N13    3 C8   C14  C17
CONECT      C14    4 N13  C15  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C15  N18  C17  H9
CONECT      N18    3 C16  H10  H11
CONECT      C17    4 N13  C16  H13  H14
CONECT      C3     3 C8   C2   C4
CONECT      C2     3 C3   N11  N1
CONECT      N11    2 C10  C2
CONECT      N1     3 C2   C5   H15
CONECT      C5     3 N1   C4   C6
CONECT      C4     3 C3   C5   CL1
CONECT      CL1    1 C4
CONECT      C6     4 C5   C7   H16  H17
CONECT      C7     4 C6   H18  H19  H20
CONECT      H1     1 C27
CONECT      H2     1 N29
CONECT      H3     1 C25
CONECT      H4     1 C21
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N1
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
END   
HET    CJC             49
HETNAM     CJC 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H
HETNAM   2 CJC -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyr
HETNAM   3 CJC azin-2(1H)-one
FORMUL      CJC    C19 H19 Cl1 N8 O1 S1

RESIDUE   CJD     55
CONECT      C4     3 C5   C3   C11
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   CL7
CONECT      C8     3 C5   N9   O23
CONECT      C10    4 N9   C11  H1   H2
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C20    4 C16  H5   H6   H7
CONECT      C22    4 O21  H8   H9   H10
CONECT      C26    4 C25  C27  C29  H11
CONECT      C1     3 C6   C2   C25
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2  CL24
CONECT      CL7    1 C6
CONECT      N9     3 C8   C10  C12
CONECT      C11    4 C4   C10  H13  H14
CONECT      C12    4 C13  N9   H15  H16
CONECT      C14    3 C13  C15  O21
CONECT      C16    3 C15  C20  N17
CONECT      N17    3 C16  C18  H3
CONECT      C18    3 C13  N17  O19
CONECT      O19    1 C18
CONECT      O21    2 C22  C14
CONECT      O23    1 C8
CONECT     CL24    1 C3
CONECT      C25    4 C26  C1   O30  H17
CONECT      C27    4 C26  O28  H18  H19
CONECT      O28    2 C27  C29
CONECT      C29    4 C26  O28  H20  H21
CONECT      O30    2 C25  C31
CONECT      C31    4 O30  H22  H23  H24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C26
CONECT      H12    1 C2
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H3     1 N17
END   
HET    CJD             55
HETNAM     CJD 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropy
HETNAM   2 CJD ridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3
HETNAM   3 CJD ,4-dihydroisoquinolin-1(2H)-one
FORMUL      CJD    C22 H24 Cl2 N2 O5

RESIDUE   CJE     22
CONECT      CAH    4 CAG  H1   H2   H3
CONECT      CAG    4 CAH  OAF  H4   H5
CONECT      OAF    2 CAG  CAD
CONECT      CAD    3 OAF  OAE  CAC
CONECT      OAE    1 CAD
CONECT      CAC    4 CAD  CAI  CAB  H6
CONECT      CAI    4 CAC  H7   H8   H9
CONECT      CAB    3 CAC  OAJ  CAA
CONECT      OAJ    1 CAB
CONECT      CAA    4 CAB  H10  H11  H12
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAH
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAC
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
END   
HET    CJE             22
HETNAM     CJE ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
FORMUL      CJE    C7 H12 O3

RESIDUE   CJF     34
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N11
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  N12
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  N07  N11
CONECT      N07    3 C06  C08  H4
CONECT      C08    4 N07  C09  C10  H5
CONECT      C09    4 C08  C10  H6   H7
CONECT      C10    4 C08  C09  H8   H9
CONECT      N11    2 C02  C06
CONECT      N12    3 C04  C13  C17
CONECT      C13    4 N12  C14  H10  H11
CONECT      C14    4 C13  O15  H12  H13
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H14  H15
CONECT      C17    4 N12  C16  H16  H17
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C05
CONECT      H4     1 N07
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
END   
HET    CJF             34
HETNAM     CJF N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
FORMUL      CJF    C11 H17 N5 O1

RESIDUE   CJG     51
CONECT      C4     3 C5   C3  CL22
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   N8   O21
CONECT      C10    4 C5   C9   H1   H2
CONECT      C13    3 C20  C12  C14
CONECT      C15    3 C14  N16  C19
CONECT      C17    3 C12  N16  O18
CONECT      C20    4 C13  H3   H4   H5
CONECT      C24    3 C23  N25  C29
CONECT      C28    4 C27  H6   H7   H8
CONECT      C1     3 C6   C2  CL30
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C4   C2   H9
CONECT      N8     3 C7   C9   C11
CONECT      C9     4 C10  N8   H10  H11
CONECT      C11    4 N8   C12  H12  H13
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H14
CONECT      N16    3 C15  C17  H15
CONECT      O18    1 C17
CONECT      C19    4 C15  H16  H17  H18
CONECT      O21    1 C7
CONECT     CL22    1 C4
CONECT      C23    3 C24  C2   C27
CONECT      N25    2 C24  O26
CONECT      O26    2 N25  C27
CONECT      C27    3 C28  C23  O26
CONECT      C29    4 C24  H19  H20  H21
CONECT     CL30    1 C1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 N16
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
END   
HET    CJG             51
HETNAM     CJG 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-d
HETNAM   2 CJG imethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihyd
HETNAM   3 CJG roisoquinolin-1(2H)-one
FORMUL      CJG    C22 H21 Cl2 N3 O3

RESIDUE   CJH     42
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAO    4 CAA  OAQ  HAO HAOA
CONECT      OAQ    2 CAO  CAV
CONECT      CAV    3 OAQ  CAN  CAH
CONECT      CAN    3 CAV  CAX  HAN
CONECT      CAH    3 CAV  CAG  HAH
CONECT      CAG    3 CAH  CAK  HAG
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAX    3 CAN  CAK  CAW
CONECT      CAW    3 CAX  CAM  CAL
CONECT      CAM    3 CAW  CAJ  HAM
CONECT      CAJ    3 CAM  CAU  HAJ
CONECT      CAL    3 CAW  CAI  HAL
CONECT      CAI    3 CAL  CAU  HAI
CONECT      CAU    3 CAJ  CAI  NAP
CONECT      NAP    3 CAU  CAS HNAP
CONECT      CAS    3 NAP  OAD  CAT
CONECT      OAD    1 CAS
CONECT      CAT    3 CAS  CAF  CAR
CONECT      CAF    2 CAT  NAC
CONECT      NAC    1 CAF
CONECT      CAR    3 CAT  CAB  OAE
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      OAE    2 CAR HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT     HNAP    1 NAP
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
END   
HET    CJH             42
HETNAM     CJH (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-
HETNAM   2 CJH enamide
FORMUL      CJH    C19 H18 N2 O3

RESIDUE   CJI     25
CONECT      O9     2 RH3  HO9
CONECT      RH3    5 O9   O12  O14  RH4
CONECT      RH3    5 N1
CONECT      O12    2 RH3  C1
CONECT      O14    2 RH3  H1
CONECT      O15    2 RH4  H2
CONECT      RH4    4 RH3  O15  O11  O10
CONECT      O11    2 RH4  C1
CONECT      O10    2 RH4  H3
CONECT      C1     3 O12  O11  C2
CONECT      C2     4 C1   H5   H6   H7
CONECT      N1     3 RH3  C3   C5
CONECT      N2     2 C3   C4
CONECT      C3     3 N1   N2   H8
CONECT      C4     3 N2   C5   H9
CONECT      C5     3 N1   C4   H10
CONECT      HO9    1 O9
CONECT      H1     1 O14
CONECT      H2     1 O15
CONECT      H3     1 O10
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
END   
HET    CJI             25
HETNAM     CJI cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(
HETNAM   2 CJI II, II)
FORMUL      CJI    C5 H10 N2 O6 Rh2

RESIDUE   CJJ     38
CONECT      C5     3 C6   C1   S4
CONECT      C6     3 C5   N7   N11
CONECT      C8     3 N7   C9   H1
CONECT      C10    3 N12  C9   N11
CONECT      N12    3 C10  C13  H2
CONECT      C13    3 N12  C14  N18
CONECT      C15    3 C14  N16  C19
CONECT      C20    4 C21  C19  H3   H4
CONECT      C21    4 C20  C19  H5   H6
CONECT      C1     3 C5   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   S4   S23
CONECT      S4     2 C5   C3
CONECT      N7     2 C6   C8
CONECT      C9     3 C8   C10 CL22
CONECT      N11    2 C6   C10
CONECT      C14    3 C13  C15  H9
CONECT      N16    3 C15  N18  H10
CONECT      N18    2 C13  N16
CONECT      C19    4 C15  C20  C21  H11
CONECT     CL22    1 C9
CONECT      S23    4 C3   O24  O25  N26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      N26    3 S23  H12  H13
CONECT      H1     1 C8
CONECT      H2     1 N12
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C14
CONECT      H10    1 N16
CONECT      H11    1 C19
CONECT      H12    1 N26
CONECT      H13    1 N26
END   
HET    CJJ             38
HETNAM     CJJ 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyr
HETNAM   2 CJJ imidin-2-yl}thiophene-2-sulfonamide
FORMUL      CJJ    C14 H13 Cl1 N6 O2 S2

RESIDUE   CJK     40
CONECT      C1     4 C2   H1   H2   H3
CONECT      C3     3 C2   C4   H4
CONECT      C5     3 C6   C8   C4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C2   H6
CONECT      C8     4 C5   N9   H7   H8
CONECT      C10    3 N12  N9   O11
CONECT      N12    3 C10  C13  H9
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  S20
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C13  C17  O19
CONECT      O21    1 S20
CONECT      C2     3 C1   C3   C7
CONECT      C4     3 C3   C5   H13
CONECT      N9     3 C8   C10  H14
CONECT      O11    1 C10
CONECT      O19    2 C18  H15
CONECT      S20    4 C15  O21  O22  N23
CONECT      O22    1 S20
CONECT      N23    3 S20  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 N12
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C4
CONECT      H14    1 N9
CONECT      H15    1 O19
CONECT      H16    1 N23
CONECT      H17    1 N23
END   
HET    CJK             40
HETNAM     CJK 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-ph
HETNAM   2 CJK enyl)urea
FORMUL      CJK    C15 H17 N3 O4 S1

RESIDUE   CJL     43
CONECT      C10    4 C08  C09  H1   H2
CONECT      C13    4 C14  N12  H3   H4
CONECT      C18    4 C19  C21  N15  H5
CONECT      C17    4 C16  N12  H6   H7
CONECT      C16    4 C17  N15  H8   H9
CONECT      C14    4 C13  N15  H10  H11
CONECT      C19    4 C18  O20  H12  H13
CONECT      C21    4 C18  O20  H14  H15
CONECT      N12    3 C13  C17  C04
CONECT      C02    3 N01  N03  N11
CONECT      C04    3 N12  C05  N03
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  N07  N11
CONECT      C08    4 C10  C09  N07  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      N01    3 C02  H20  H21
CONECT      N03    2 C02  C04
CONECT      N07    3 C06  C08  H22
CONECT      N11    2 C02  C06
CONECT      N15    3 C18  C16  C14
CONECT      O20    2 C19  C21
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C05
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 N01
CONECT      H21    1 N01
CONECT      H22    1 N07
END   
HET    CJL             43
HETNAM     CJL N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimid
HETNAM   2 CJL ine-2,4-diamine
FORMUL      CJL    C14 H22 N6 O1

RESIDUE   CJM     59
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      C7     3 N3   C6   N8
CONECT      C9     3 N25  N8   N10
CONECT      C11    3 C6   N10  N12
CONECT      C13    4 C14  N12  H6   H7
CONECT      C14    3 C13  N18  N15
CONECT      C16    3 C22  N15  C17
CONECT      N18    3 C14  C17  H8
CONECT      C19    3 C20  C17  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C16  C21  F23
CONECT      N25    3 C9   C30  C26
CONECT      C27    4 C26  C28  H11  H12
CONECT      C30    4 N25  C31  C29  H13
CONECT      C31    4 C30  C32  H14  H15
CONECT      C32    4 C31  O33  H16  H17
CONECT      N3     3 C2   C7   C4
CONECT      C4     3 N3   N5   H18
CONECT      N5     2 C4   C6
CONECT      C6     3 C7   C11  N5
CONECT      N8     2 C7   C9
CONECT      N10    2 C9   C11
CONECT      N12    3 C11  C13  H19
CONECT      N15    2 C14  C16
CONECT      C17    3 C16  N18  C19
CONECT      F23    1 C22
CONECT      F24    1 C21
CONECT      C26    4 N25  C27  H21  H22
CONECT      C28    4 C27  C29  H23  H24
CONECT      C29    4 C30  C28  H25  H26
CONECT      O33    2 C32  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C4
CONECT      H19    1 N12
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 O33
END   
HET    CJM             59
HETNAM     CJM 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methy
HETNAM   2 CJM l]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-o
HETNAM   3 CJM l
FORMUL      CJM    C22 H26 F2 N8 O1

RESIDUE   CJN     49
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C7     3 C24  C6   N8
CONECT      C9     3 N8   N10  H8
CONECT      C11    3 C24  N10  N12
CONECT      C13    4 C15  C20  N12  H14
CONECT      C15    4 C13  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C19    4 C20  C17  H13  H15
CONECT      C20    4 C13  C19  H16  H17
CONECT      C22    4 N21  H19  H20  H21
CONECT      C24    3 C7   C11  N4
CONECT      N4     3 C2   C24  C5
CONECT      C5     3 N4   C6   H22
CONECT      C6     3 C7   C5   H23
CONECT      N8     2 C7   C9
CONECT      N10    2 C9   C11
CONECT      N12    3 C11  C13  H24
CONECT      C17    4 C16  C19  N21  H18
CONECT      N21    3 C22  C17  C23
CONECT      C23    4 N21  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H14    1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 N12
CONECT      H18    1 C17
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
END   
HET    CJN             49
HETNAM     CJN ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]
HETNAM   2 CJN pyrimidin-4-yl)cyclohexane-1,4-diamine
FORMUL      CJN    C17 H27 N5

RESIDUE   CJO     44
CONECT      N1     3 CA1  HN1 HN1A
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1  HG1 HG1A HG1B
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  N2   N3   HC1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CA3    4 N3   C3   HA3 HA3A
CONECT      C3     3 CA3  OXT  O3
CONECT      OXT    2 C3  HOXT
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      O3     1 C3
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT     HOG1    1 OG1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT     HOXT    1 OXT
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HC1    1 C1
CONECT      HN2    1 N2
END   
HET    CJO             44
HETNAM     CJO [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydro
HETNAM   2 CJO xybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
FORMUL      CJO    C15 H21 N3 O5

RESIDUE   CJP     37
CONECT      O23    1 S20
CONECT      S20    4 O23  O22  C21  N9
CONECT      O22    1 S20
CONECT      C21    4 S20  H1   H2   H3
CONECT      N9     3 S20  C4   C8
CONECT      C4     3 N9   C5   C3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C6   C2   H6
CONECT      C8     3 N9   C7   C10
CONECT      C7     3 C8   C16  C3
CONECT      C16    4 C7   N17  H7   H8
CONECT      N17    3 C16  H9   H10
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C1   C3   H12
CONECT      C10    3 C8   C15  C11
CONECT      C15    3 C10  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  CL1  C12
CONECT      CL1    1 C13
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C10  C12  CL2
CONECT      CL2    1 C11
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C1
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H10    1 N17
CONECT      H12    1 C2
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C12
END   
HET    CJP             37
HETNAM     CJP 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3
HETNAM   2 CJP -yl]methanamine
FORMUL      CJP    C16 H14 Cl2 N2 O2 S1

RESIDUE   CJQ     57
CONECT      C1     3 C2   N    O1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C8   C4
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 C3   C7   C9   H3
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    3 C9   O    N2
CONECT      C11    4 C12  C16  O1   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  C15  N3   H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C11  C15  H14  H15
CONECT      C19    4 C20  O2   H16  H17
CONECT      C20    4 C19  N3   H18  H19
CONECT      O      1 C10
CONECT      N2     3 C10  H20  H21
CONECT      C6     4 C7   C4   H22  H23
CONECT      C4     3 C3   C6   S
CONECT      C5     3 C2   S    N1
CONECT      S      2 C4   C5
CONECT      N1     2 C5   C
CONECT      C      3 N1   N    H24
CONECT      N      2 C1   C
CONECT      O1     2 C1   C11
CONECT      N3     3 C14  C20  C17
CONECT      O2     2 C19  C18
CONECT      C18    4 O2   C17  H26  H27
CONECT      C17    4 N3   C18  H28  H29
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 N2
CONECT      H21    1 N2
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C17
CONECT      H29    1 C17
END   
HET    CJQ             57
HETNAM     CJQ 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,
HETNAM   2 CJQ 11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-te
HETNAM   3 CJQ traen-3-yl]ethanamide
FORMUL      CJQ    C21 H28 N4 O3 S1

RESIDUE   CJR     39
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  N04  C09
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  N07
CONECT      N06    3 C05  H5   H6
CONECT      N07    2 C05  C08
CONECT      C08    3 N07  C09  N10
CONECT      C09    3 C03  C08  H7
CONECT      N10    3 C08  C11  C15
CONECT      C11    4 N10  C12  H8   H9
CONECT      C12    4 C11  N13  H10  H11
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15  H13  H14
CONECT      C15    4 N10  C14  H15  H16
CONECT      C16    4 N13  C17  C19  H17
CONECT      C17    4 C16  O18  H18  H19
CONECT      O18    2 C17  C19
CONECT      C19    4 C16  O18  H20  H21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 N06
CONECT      H6     1 N06
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
END   
HET    CJR             39
HETNAM     CJR N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2
HETNAM   2 CJR ,4-diamine
FORMUL      CJR    C12 H20 N6 O1

RESIDUE   CJT     60
CONECT      C1     4 C2   C6   N    H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C7     3 C10  N2   N1
CONECT      C8     3 N3   N2   H6
CONECT      C9     3 C10  N4   N3
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  N4   H7
CONECT      C13    4 C11  C14  C18  H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C19  C17  H13
CONECT      C19    3 C16  O    N5
CONECT      C20    4 N    H14  H15  H16
CONECT      O      1 C19
CONECT      N5     3 C19  H17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 C13  C17  H21  H22
CONECT      N4     3 C9   C12  H23
CONECT      N3     2 C8   C9
CONECT      N2     2 C7   C8
CONECT      N1     3 C7   C4   H24
CONECT      C4     4 C3   N1   C5   H25
CONECT      C5     4 C4   C6   H26  H27
CONECT      C6     4 C1   C5   H28  H29
CONECT      N      3 C1   C20  C
CONECT      C      4 N    H31  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 N5
CONECT      H18    1 N5
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 N4
CONECT      H24    1 N1
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C6
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    CJT             60
HETNAM     CJT 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo
HETNAM   2 CJT [2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
FORMUL      CJT    C21 H32 N6 O1

RESIDUE   CJU     32
CONECT      C11    4 N10  H1   H2   H3
CONECT      C13    4 N12  C14  H4   H5
CONECT      C15    4 C16  C14  H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C16  N12  H10  H11
CONECT      C03    3 C04  C09  H12
CONECT      C04    3 C03  N05  N12
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  N07  N08
CONECT      N07    3 C06  H13  H14
CONECT      N08    2 C06  C09
CONECT      C09    3 C03  N08  N10
CONECT      N10    3 C11  C09  H15
CONECT      N12    3 C13  C17  C04
CONECT      C14    4 C13  C15  H16  H17
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C03
CONECT      H13    1 N07
CONECT      H14    1 N07
CONECT      H15    1 N10
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    CJU             32
HETNAM     CJU N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
FORMUL      CJU    C10 H17 N5

RESIDUE   CJV    105
CONECT      O1     1 C8
CONECT      C8     3 O1   O    N
CONECT      O      2 C8   C9
CONECT      C9     4 O    H6   H7   H8
CONECT      N      3 C8   C7   H5
CONECT      C7     4 N    C10  C6   H1
CONECT      C10    4 C7   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C6   H14  H13
CONECT      C6     4 C7   C12  C5   H
CONECT      C5     4 C6   C13  C4   C14
CONECT      C13    2 C5   N1
CONECT      N1     1 C13
CONECT      C4     3 C5   C38  C3
CONECT      C38    3 C4   C    H50
CONECT      C      3 C38  F    C1
CONECT      F      1 C
CONECT      C1     3 C    C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C14    4 C5   C15  C37  H15
CONECT      C15    4 C14  C16  H16  H17
CONECT      C16    4 C15  N2   H19  H18
CONECT      C37    4 C14  C36  H49  H48
CONECT      C36    4 C37  N2   H46  H47
CONECT      N2     3 C16  C36  C17
CONECT      C17    4 N2   C18  H21  H20
CONECT      C18    4 C17  C19  C35  H22
CONECT      C19    4 C18  N3   H23  H24
CONECT      C35    4 C18  N3   H44  H45
CONECT      N3     3 C19  C35  C20
CONECT      C20    3 N3   C21  C34
CONECT      C21    3 C20  C22  H25
CONECT      C22    3 C21  C23  H26
CONECT      C34    3 C20  C33  H43
CONECT      C33    3 C34  C23  H42
CONECT      C23    3 C22  C33  S
CONECT      S      4 C23  O4   O3   C24
CONECT      O4     1 S
CONECT      O3     1 S
CONECT      C24    4 S    C25  C32  H27
CONECT      C25    4 C24  N4   H28  H29
CONECT      N4     3 C25  C32  C26
CONECT      C32    4 C24  N4   H40  H41
CONECT      C26    3 N4   O2   C27
CONECT      O2     1 C26
CONECT      C27    4 C26  C28  H30 H270
CONECT      C28    4 C27  C29  H31  H52
CONECT      C29    4 C28  N5   H33  H32
CONECT      N5     3 C29  C30  C31
CONECT      C30    4 N5   H34  H36  H35
CONECT      C31    4 N5   H37  H39  H38
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H5     1 N
CONECT      H1     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C12
CONECT      H13    1 C12
CONECT      H      1 C6
CONECT      H50    1 C38
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H19    1 C16
CONECT      H18    1 C16
CONECT      H49    1 C37
CONECT      H48    1 C37
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H21    1 C17
CONECT      H20    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H44    1 C35
CONECT      H45    1 C35
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H43    1 C34
CONECT      H42    1 C33
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H40    1 C32
CONECT      H41    1 C32
CONECT      H30    1 C27
CONECT     H270    1 C27
CONECT      H31    1 C28
CONECT      H52    1 C28
CONECT      H33    1 C29
CONECT      H32    1 C29
CONECT      H34    1 C30
CONECT      H36    1 C30
CONECT      H35    1 C30
CONECT      H37    1 C31
CONECT      H39    1 C31
CONECT      H38    1 C31
END   
HET    CJV            105
HETNAM     CJV methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethyla
HETNAM   2 CJV mino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-
HETNAM   3 CJV yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclope
HETNAM   4 CJV ntyl}carbamate
FORMUL      CJV    C39 H53 F1 N6 O5 S1

RESIDUE   CJW     48
CONECT      O5'    2 C5'  C1'
CONECT      C5'    4 O5'  C4'  C6'  H1
CONECT      C4'    4 C5'  C3'  O4'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      C2'    4 C3'  C1'  O2'  H4
CONECT      C1'    4 O5'  C2'  C1   H5
CONECT      C1     3 C1'  N5   N2
CONECT      O2'    2 C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      O4'    2 C4'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      N5     2 C1   C4
CONECT      C4     3 N5   N3   C6
CONECT      N3     2 C4   N2
CONECT      N2     3 C1   N3   H12
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   C15
CONECT      C8     3 C9   C7   C12
CONECT      C7     3 C6   C8   H15
CONECT      C15    3 C9   C14  H16
CONECT      C14    3 C15  C13  C16
CONECT      C13    3 C14  C12  H17
CONECT      C12    3 C8   C13  H18
CONECT      C16    3 C14  O18  O17
CONECT      O18    2 C16  H19
CONECT      O17    1 C16
CONECT      H1     1 C5'
CONECT      H2     1 C4'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 O2'
CONECT      H7     1 O3'
CONECT      H8     1 O4'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C7
CONECT      H16    1 C15
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 O18
CONECT      H12    1 N2
END   
HET    CJW             48
HETNAM     CJW 6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)
HETNAM   2 CJW -3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-y
HETNAM   3 CJW l]naphthalene-2-carboxylic acid
FORMUL      CJW    C19 H19 N3 O7

RESIDUE   CJX     68
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H11
CONECT      O1     2 C1   CBG
CONECT      CBG    4 O1   CBA  CAT  H12
CONECT      CBA    4 CBG  OAK  CBF  H13
CONECT      OAK    2 CBA  H14
CONECT      CAT    4 CBG  NAC  CAN  H15
CONECT      NAC    3 CAT  H16  H17
CONECT      CAN    4 CAT  CAS  H19  H20
CONECT      CAS    4 CAN  NAB  CBF  H21
CONECT      NAB    3 CAS  H22  H23
CONECT      CBF    4 CBA  CAS  OAQ  H25
CONECT      OAQ    2 CBF  CBD
CONECT      CBD    4 OAQ  OAO  CAY  H26
CONECT      OAO    2 CBD  CBB
CONECT      CBB    4 OAO  CAL  CAW  H27
CONECT      CAL    4 CBB  NAA  H28  H29
CONECT      NAA    3 CAL  H30  H31
CONECT      CAW    4 CBB  OAG  CAU  H33
CONECT      OAG    2 CAW  H34
CONECT      CAU    4 CAW  OAE  CAY  H35
CONECT      OAE    2 CAU  H36
CONECT      CAY    4 CBD  CAU  OAI  H37
CONECT      OAI    2 CAY  H38
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CBG
CONECT      H13    1 CBA
CONECT      H14    1 OAK
CONECT      H15    1 CAT
CONECT      H16    1 NAC
CONECT      H17    1 NAC
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAS
CONECT      H22    1 NAB
CONECT      H23    1 NAB
CONECT      H25    1 CBF
CONECT      H26    1 CBD
CONECT      H27    1 CBB
CONECT      H28    1 CAL
CONECT      H29    1 CAL
CONECT      H30    1 NAA
CONECT      H31    1 NAA
CONECT      H33    1 CAW
CONECT      H34    1 OAG
CONECT      H35    1 CAU
CONECT      H36    1 OAE
CONECT      H37    1 CAY
CONECT      H38    1 OAI
END   
HET    CJX             68
HETSYN     CJX 3"-deamino-3"-hydroxykanamycin A
HETNAM     CJX (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,
HETNAM   2 CJX 6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4
HETNAM   3 CJX ,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]ox
HETNAM   4 CJX y-oxane-3,4,5-triol
FORMUL      CJX    C18 H35 N3 O12

RESIDUE   CJY     45
CONECT      C4     3 C10  C3   H1
CONECT      C5     3 C9   C11  H2
CONECT      C6     3 C1   C12  H3
CONECT      C7     3 C13  C2   H4
CONECT      C8     3 C3   C14  H5
CONECT      C10    3 C4   C16  H6
CONECT      C13    3 C7   C17  C12
CONECT      C15    3 C14  C23  C18
CONECT      C17    3 C13  C11  O21
CONECT      C20    4 C19  O21  H7   H8
CONECT      C24    3 C23  O25  O26
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C7   C1   H10
CONECT      C3     3 C4   C8   H11
CONECT      C9     3 C5   C12  H12
CONECT      C11    3 C5   C17  H13
CONECT      C12    3 C6   C13  C9
CONECT      C14    3 C8   C15  C16
CONECT      C16    3 C10  C14  N22
CONECT      C23    3 C15  C24  N22
CONECT      C18    4 C15  C19  H14  H15
CONECT      C19    4 C20  C18  H16  H17
CONECT      N22    3 C16  C23  H18
CONECT      O25    2 C24  H19
CONECT      O26    1 C24
CONECT      O21    2 C17  C20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N22
CONECT      H19    1 O25
END   
HET    CJY             45
HETNAM     CJY 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxyl
HETNAM   2 CJY ic acid
FORMUL      CJY    C22 H19 N1 O3

RESIDUE   CJZ     28
CONECT      OAA    2 CAM HOAA
CONECT      OAB    1 CAM
CONECT      OAC    2 CAQ HOAC
CONECT     CLAD    1 CAO
CONECT     CLAE    1 CAP
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAJ    3 CAN  CAO  HAJ
CONECT      CAK    3 CAN  CAP  HAK
CONECT      NAL    3 CAN  CAR HNAL
CONECT      CAM    3 OAA  OAB  CAS
CONECT      CAN    3 CAJ  CAK  NAL
CONECT      CAO    3CLAD  CAJ  CAQ
CONECT      CAP    3CLAE  CAK  CAQ
CONECT      CAQ    3 OAC  CAO  CAP
CONECT      CAR    3 CAH  NAL  CAS
CONECT      CAS    3 CAI  CAM  CAR
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
END   
HET    CJZ             28
HETNAM     CJZ 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
FORMUL      CJZ    C13 H9 Cl2 N1 O3

RESIDUE   CK0     69
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      O2     2 C2   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H11
CONECT      O1     2 C1   CBG
CONECT      CBG    4 O1   CBA  CAT  H12
CONECT      CBA    4 CBG  OAK  CBF  H13
CONECT      OAK    2 CBA  H14
CONECT      CAT    4 CBG  NAC  CAN  H15
CONECT      NAC    3 CAT  H16  H17
CONECT      CAN    4 CAT  CAS  H19  H20
CONECT      CAS    4 CAN  NAB  CBF  H21
CONECT      NAB    3 CAS  H22  H23
CONECT      CBF    4 CBA  CAS  OAQ  H25
CONECT      OAQ    2 CBF  CBD
CONECT      CBD    4 OAQ  OAO  CAU  H26
CONECT      OAO    2 CBD  CBB
CONECT      CBB    4 OAO  CAL  CAX  H27
CONECT      CAL    4 CBB  NAA  H28  H29
CONECT      NAA    3 CAL  H30  H31
CONECT      CAX    4 CBB  OAH  CAV  H33
CONECT      OAH    2 CAX  H34
CONECT      CAV    4 CAX  OAF  CAU  H35
CONECT      OAF    2 CAV  H36
CONECT      CAU    4 CBD  CAV  NAD  H37
CONECT      NAD    3 CAU  H38  H39
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CBG
CONECT      H13    1 CBA
CONECT      H14    1 OAK
CONECT      H15    1 CAT
CONECT      H16    1 NAC
CONECT      H17    1 NAC
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAS
CONECT      H22    1 NAB
CONECT      H23    1 NAB
CONECT      H25    1 CBF
CONECT      H26    1 CBD
CONECT      H27    1 CBB
CONECT      H28    1 CAL
CONECT      H29    1 CAL
CONECT      H30    1 NAA
CONECT      H31    1 NAA
CONECT      H33    1 CAX
CONECT      H34    1 OAH
CONECT      H35    1 CAV
CONECT      H36    1 OAF
CONECT      H37    1 CAU
CONECT      H38    1 NAD
CONECT      H39    1 NAD
END   
HET    CK0             69
HETSYN     CK0 3"-deamino-3"-hydroxykanamycin B
HETNAM     CK0 (2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,4R,5S,6R
HETNAM   2 CK0 )-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]o
HETNAM   3 CK0 xy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-6-(hydroxy
HETNAM   4 CK0 methyl)oxane-3,4,5-triol
FORMUL      CK0    C18 H36 N4 O11

RESIDUE   CK1     19
CONECT     CL7A    1 C3A
CONECT      C3A    3CL7A  C4A  S2A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      S2A    2 C3A  C1A
CONECT      C1A    3 S2A CL6A  C5A
CONECT     CL6A    1 C1A
CONECT      C5A    3 C4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  HN71 HN72
CONECT      H4A    1 C4A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    CK1             19
HETSYN     CK1 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
HETNAM     CK1 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE
FORMUL      CK1    C8 H5 Cl2 N3 S1

RESIDUE   CK2     24
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      C3A    3 C7A  S4A  N2A
CONECT      S4A    2 C3A  C5A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C5A    3 S4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  HN71 HN72
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    CK2             24
HETSYN     CK2 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
HETNAM     CK2 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
FORMUL      CK2    C9 H10 N4 S1

RESIDUE   CK3     28
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      C3A    3 C7A  S4A  N2A
CONECT      S4A    2 C3A  C5A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C5A    3 S4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   O10
CONECT      O10    2 N9   H10
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 O10
END   
HET    CK3             28
HETNAM     CK3 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-
HETNAM   2 CK3 HYDROXYIMIDOFORMAMIDE
FORMUL      CK3    C10 H11 N5 O1 S1

RESIDUE   CK4     37
CONECT      F8B    1 C7B
CONECT      C7B    4 F8B  F1B  F9B  C4B
CONECT      F1B    1 C7B
CONECT      F9B    1 C7B
CONECT      C4B    3 C7B  C5B  C3B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C6B  C2B  N7
CONECT      N7     3 C1B  C2   HN7
CONECT      C2     3 N7   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   C5A
CONECT      C5A    3 C4   S4A  C1A
CONECT      S4A    2 C5A  C3A
CONECT      C1A    3 C5A  C6A  N2A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 S4A  N2A  C7A
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
END   
HET    CK4             37
HETSYN     CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLU
HETSYN   2 CK4 OROMETHYL-PHENYL)-AMINE
HETNAM     CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL
HETNAM   2 CK4 )PHENYL]PYRIMIDIN-2-AMINE
FORMUL      CK4    C16 H13 F3 N4 S1

RESIDUE   CK5     35
CONECT      O7B    2 C3B  H7B
CONECT      C3B    3 O7B  C2B  C4B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C2B  C6B  N7
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      N7     3 C1B  C2   HN7
CONECT      C2     3 N7   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C5A
CONECT      C5     3 C6   C4   H5
CONECT      C5A    3 C4   C1A  S4A
CONECT      C1A    3 C5A  C6A  N2A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C5A  C3A
CONECT      C3A    3 S4A  N2A  C7A
CONECT      N2A    2 C1A  C3A
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      H7B    1 O7B
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
END   
HET    CK5             35
HETNAM     CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-P
HETNAM   2 CK5 HENOL
FORMUL      CK5    C15 H14 N4 O1 S1

RESIDUE   CK6     37
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C1A    3 C6A  N2A  C5A
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 N2A  N7A  S4A
CONECT      N7A    3 C3A  C8A  H7A
CONECT      C8A    4 N7A H8A1 H8A2 H8A3
CONECT      C5A    3 C1A  S4A  C4
CONECT      S4A    2 C3A  C5A
CONECT      C4     3 C5A  C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N7
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  O7B
CONECT      O7B    2 C4B  H7B
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H7A    1 N7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H7B    1 O7B
END   
HET    CK6             37
HETNAM     CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-
HETNAM   2 CK6 YLAMINO]-PHENOL
FORMUL      CK6    C15 H15 N5 O1 S1

RESIDUE   CK7     35
CONECT      N7A    3 C3A H7A1 H7A2
CONECT      C3A    3 N7A  N2A  S4A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C3A  C5A
CONECT      C5A    3 C1A  S4A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  N7B  C4B
CONECT      N7B    3 C3B  O8B  O9B
CONECT      O8B    1 N7B
CONECT      O9B    1 N7B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C6B  C4B  H5B
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
END   
HET    CK7             35
HETNAM     CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-N
HETNAM   2 CK7 ITRO-PHENYL)-AMINE
FORMUL      CK7    C14 H12 N6 O2 S1

RESIDUE   CK8     42
CONECT      C6     3 N1   C5   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C5A
CONECT      C5     3 C6   C4   H5
CONECT      C5A    3 C4   C1A  S4A
CONECT      C1A    3 C5A  N2A  C6A
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 N2A  S4A  C7A
CONECT      S4A    2 C5A  C3A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  N7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N7B    3 C4B  C8B  C9B
CONECT      C8B    4 N7B H8B1 H8B2 H8B3
CONECT      C9B    4 N7B H9B1 H9B2 H9B3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT      HN7    1 N7
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
END   
HET    CK8             42
HETNAM     CK8 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-
HETNAM   2 CK8 DIMETHYL-BENZENE-1,4-DIAMINE
FORMUL      CK8    C17 H19 N5 S1

RESIDUE   CK9     53
CONECT      O27    2 C24  H27
CONECT      C24    3 O27  C23  C19
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C4   H17
CONECT      C4     3 N17  C5   N1
CONECT      C5     3 C4   N9   C6
CONECT      N9     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N7   N3
CONECT      N7     3 C8   C6   C10
CONECT      C10    4 N7   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      N3     2 C6   C2
CONECT      C2     3 N3   N1   N13
CONECT      N1     2 C4   C2
CONECT      N13    3 C2   C14  H13
CONECT      C14    4 N13  C25  C15  H14
CONECT      C25    4 C14  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  H16
CONECT      H27    1 O27
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 N17
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 O16
END   
HET    CK9             53
HETSYN     CK9 OLOMOUCINE II
HETNAM     CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPY
HETNAM   2 CK9 L-9H-PURIN-6-YL)AMINO]METHYL}PHENOL
FORMUL      CK9    C19 H26 N6 O2

RESIDUE   CKA     21
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N1   C3
CONECT      C9     3 C10  N1   C1
CONECT      C10    3 C9   O2   O3
CONECT      N1     3 C8   C9   H7
CONECT      C3     3 C4   C8   C2
CONECT      C1     3 C9   C2   H4
CONECT      C2     3 C3   C1   O1
CONECT      O1     1 C2
CONECT      CL1    1 C6
CONECT      O2     1 C10
CONECT      O3     2 C10  H6
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H6     1 O3
CONECT      H7     1 N1
END   
HET    CKA             21
HETSYN     CKA 7-CKA
HETNAM     CKA 7-Chlorokynurenic acid
FORMUL      CKA    C10 H6 Cl1 N1 O3

RESIDUE   CKB     36
CONECT      C2A    3 N1   N3   O2A
CONECT      C4A    3 C5A  N3   O4A
CONECT      C5A    3 C4A  C6A  C7
CONECT      C6A    3 C5A  N1   H6
CONECT      C7     4 C5A  H7   H7A  H7B
CONECT      N1     3 C2A  C6A  C1
CONECT      N3     3 C2A  C4A  HN3
CONECT      C1     4 N1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O2A    1 C2A
CONECT      O4A    1 C4A
CONECT      H6     1 C6A
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    CKB             36
HETSYN     CKB 1-D-glucopyranosyl-thymine; 1-beta-D-glucosyl-5-methylp
HETSYN   2 CKB yrimidine-2,4(1H,3H)-dione; 1-D-glucosyl-5-methylpyrimi
HETSYN   3 CKB dine-2,4(1H,3H)-dione; 1-glucosyl-5-methylpyrimidine-2,
HETSYN   4 CKB 4(1H,3H)-dione
HETNAM     CKB 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-d
HETNAM   2 CKB ione
FORMUL      CKB    C11 H16 N2 O7

RESIDUE   CKC     26
CONECT      CAK    4 CAO  H1   H2   H18
CONECT      CAO    3 CAK  OAF  CAR
CONECT      OAF    1 CAO
CONECT      CAR    4 CAO  NAC  CAL  H3
CONECT      NAC    3 CAR  H4   H5
CONECT      CAL    4 CAR  CAH  H7   H8
CONECT      CAH    4 CAL  CAG  H9   H10
CONECT      CAG    4 CAH  CAI  H11  H12
CONECT      CAI    4 CAG  NAM  H13  H14
CONECT      NAM    3 CAI  H15  H16
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAR
CONECT      H4     1 NAC
CONECT      H5     1 NAC
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 NAM
CONECT      H16    1 NAM
CONECT      H18    1 CAK
END   
HET    CKC             26
HETNAM     CKC (3S)-3,7-diaminoheptan-2-one
FORMUL      CKC    C7 H16 N2 O1

RESIDUE   CKD     75
CONECT      C2     4 C10  C1   N1   H1
CONECT      C3     3 S    C8   C4
CONECT      C5     3 C6   C4   H2
CONECT      C7     3 C8   C6   H3
CONECT      C9     4 N1   C    H4   H5
CONECT      C10    4 C2   C11  H6   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  N2   C14
CONECT      C15    3 C14  C16  H10
CONECT      C18    3 C19  O2   N2
CONECT      C20    4 C21  C27  C19  H11
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H12
CONECT      F2     1 C30
CONECT      C30    3 F2   C29  C31
CONECT      C29    3 C30  C28  H13
CONECT      C28    3 C29  C27  H14
CONECT      C31    3 C30  C32  H15
CONECT      C32    3 C31  C27  H16
CONECT      C27    3 C20  C28  C32
CONECT      C26    3 C21  C25  H17
CONECT      C25    3 C26  C24  H18
CONECT      C24    3 C25  F1   C23
CONECT      F1     1 C24
CONECT      C23    3 C22  C24  H19
CONECT      C19    4 C18  C20  H20  H21
CONECT      O2     1 C18
CONECT      N2     3 C13  C18  H22
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 C12  C16  F
CONECT      F      1 C17
CONECT      C1     4 C2   N    H25  H26
CONECT      N      3 C1   C    H27
CONECT      N1     3 C2   C9   S
CONECT      C      4 C9   N    H29  H30
CONECT      S      4 C3   N1   O    O1
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C8     3 C3   C7   H31
CONECT      C6     3 C5   C7   H32
CONECT      C4     3 C3   C5   H33
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C15
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C29
CONECT      H14    1 C28
CONECT      H15    1 C31
CONECT      H16    1 C32
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C23
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N2
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 N
CONECT      H29    1 C
CONECT      H30    1 C
CONECT      H31    1 C8
CONECT      H32    1 C6
CONECT      H33    1 C4
END   
HET    CKD             75
HETNAM     CKD (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)
HETNAM   2 CKD ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
FORMUL      CKD    C33 H32 F3 N3 O3 S1

RESIDUE   CKE     65
CONECT      C11    3 C12  C07  N08
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N19
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      C24    4 N19  C23 H241 H242
CONECT      C27    4 C25  C29 H271 H272
CONECT      C30    4 C28  C29 H301 H302
CONECT      C31    4 N22 H311 H312 H313
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  N05  N08
CONECT      N05    2 C04  C06
CONECT      C06    3 N01  N05  C09
CONECT      C07    3 C11  C03  H07
CONECT      N08    3 C11  C04  C25
CONECT      N10    3 C09 H101 H102
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C16  C20  C24
CONECT      N22    3 C21  C31  C23
CONECT      C23    4 C24  N22 H231 H232
CONECT      C25    4 C27  N08  C26  H25
CONECT      C26    4 C25  C28 H261 H262
CONECT      C28    4 C30  C26 H281 H282
CONECT      C29    4 C27  C30 H291 H292
CONECT      C09    4 C06  N10 H091 H092
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H02    1 C02
CONECT      H07    1 C07
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H091    1 C09
CONECT     H092    1 C09
END   
HET    CKE             65
HETNAM     CKE 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H
HETNAM   2 CKE -pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
FORMUL      CKE    C25 H34 N6

RESIDUE   CKG     55
CONECT      O9     1 C8
CONECT      C8     3 O9   N24  C5
CONECT      N24    3 C8  H241 H242
CONECT      C5     3 C8   C4   N6
CONECT      C4     3 C5   C2   C3
CONECT      C2     4 C4   C1  H21C H22C
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C17  C3
CONECT      C17    4 N7   C25 H171 H172
CONECT      C25    4 C17  C30  C26  H25
CONECT      C30    4 C25  C29 H301 H302
CONECT      C29    4 C30  N28 H291 H292
CONECT      N28    3 C29  C27  H28
CONECT      C27    4 N28  C26 H271 H272
CONECT      C26    4 C25  C27 H261 H262
CONECT      C3     3 C4   N7   C11
CONECT      C11    3 C3   N18  C10
CONECT      N18    2 C11  C12
CONECT      C12    3 N18  N13  N15
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C10  H14
CONECT      C10    3 C11  C14  C1
CONECT      C1     4 C2   C10 H11C H12C
CONECT      N15    2 C12  C16
CONECT      C16    3 N15  C23  C19
CONECT      C23    3 C16  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C16  C20  H19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H28    1 N28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
END   
HET    CKG             55
HETNAM     CKG 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YL
HETNAM   2 CKG METHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CAR
HETNAM   3 CKG BOXAMIDE
FORMUL      CKG    C22 H25 N7 O1

RESIDUE   CKH     39
CONECT      CAQ    4 CAP  H1   H2   H3
CONECT      CAP    3 CAQ  NAO  CAD
CONECT      NAO    3 CAP  CAN  H4
CONECT      CAN    3 NAO  CAM  CAC
CONECT      CAM    3 CAN  CAL  H5
CONECT      CAL    3 CAM  CAA  H6
CONECT      CAA    3 CAL  CAB  H7
CONECT      CAB    3 CAA  CAC  H8
CONECT      CAC    3 CAN  CAB  CAD
CONECT      CAD    3 CAP  CAC  CAE
CONECT      CAE    4 CAD  CAF  H9   H10
CONECT      CAF    4 CAE  NAG  H11  H12
CONECT      NAG    3 CAF  CAH  H13
CONECT      CAH    3 NAG  OAR  CAI
CONECT      OAR    1 CAH
CONECT      CAI    3 CAH  CAJ  CAS
CONECT      CAJ    3 CAI  CAK  H14
CONECT      CAK    3 CAJ  CAU  H15
CONECT      CAU    3 CAK  CAT  H16
CONECT      CAT    3 CAU  CAS  H17
CONECT      CAS    3 CAI  CAT  FAV
CONECT      FAV    1 CAS
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 NAO
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAA
CONECT      H8     1 CAB
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 NAG
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAU
CONECT      H17    1 CAT
END   
HET    CKH             39
HETNAM     CKH 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
FORMUL      CKH    C18 H17 F1 N2 O1

RESIDUE   CKI     30
CONECT      C1     3 N2   C9   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 CL5  C6   C10
CONECT      CL5    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      S      4 C8   O1S  O2S  N1'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1'    3 S    C1'  HN1
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C2' HN21 HN22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
END   
HET    CKI             30
HETNAM     CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
FORMUL      CKI    C11 H12 Cl1 N3 O2 S1

RESIDUE   CKJ     58
CONECT      C      3 C06  C10  H
CONECT      F      1 C09
CONECT      N      2 N02  C31
CONECT      C01    4 C32  C33  C35  H01
CONECT      N01    3 C02  C25 HN01
CONECT      C02    4 N01  C03  H02 H02A
CONECT      N02    3 N    C28  C32
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  H05 H05A H05B
CONECT      C06    3 C    C07  C31
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 F    C08  C10
CONECT      C10    3 C    C09  H10
CONECT      C23    3 N24  C27  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N01  N24  N26
CONECT      N26    2 C25  C28
CONECT      C27    3 C23  C28  C31
CONECT      C28    3 N02  N26  C27
CONECT      C31    3 N    C06  C27
CONECT      C32    4 C01  N02  H32 H32A
CONECT      C33    4 C01  C38  H33 H33A
CONECT      C35    4 C01  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  N39  H37
CONECT      C38    4 C33  C37  H38 H38A
CONECT      N39    3 C37 HN39 HN3A
CONECT      H      1 C
CONECT      H01    1 C01
CONECT     HN01    1 N01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H23    1 C23
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
END   
HET    CKJ             58
HETNAM     CKJ 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluoro
HETNAM   2 CKJ phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
FORMUL      CKJ    C22 H29 F1 N6

RESIDUE   CKK     66
CONECT      N14    3 C15  C12 HN14
CONECT      C17    3 C16  C21  F18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 N14  C16  C19
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C17  C20  O22
CONECT      C23    3 C27  O22  N24
CONECT      C12    3 N14  N11  O13
CONECT      C27    3 C23  N28  C31
CONECT      C33    4 N34  C38  H33 H33A
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C12  C9  HN11
CONECT      O13    1 C12
CONECT      F18    1 C17
CONECT      O22    2 C21  C23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  N28
CONECT      N28    3 C27  N26  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C27  C30  C32
CONECT      C32    4 C31  N34  H32 H32A
CONECT      N34    3 C33  C32  C35
CONECT      C35    4 N34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  N39  H37
CONECT      C38    4 C33  C37  H38 H38A
CONECT      N39    3 C37 HN39 HN3A
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN11    1 N11
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
END   
HET    CKK             66
HETNAM     CKK N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f]
HETNAM   2 CKK [1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4
HETNAM   3 CKK -fluorophenyl)acetamide
FORMUL      CKK    C27 H27 F2 N7 O3

RESIDUE   CKL     55
CONECT      C2     3 N1   N3   N11
CONECT      C4     3 C5   O12  N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N10  N1
CONECT      O24    1 S21
CONECT      S21    4 O24  O23  N22  C18
CONECT      O23    1 S21
CONECT      N22    3 S21  C25  H1
CONECT      C25    3 N22  C30  N26
CONECT      C30    3 C25  O31  C29
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  H2   H3   H4
CONECT      C29    3 C30  O33  N28
CONECT      O33    2 C29  C34
CONECT      C34    4 O33  H5   H6   H7
CONECT      N28    2 C29  C27
CONECT      C27    3 N28  N26  H8
CONECT      N26    2 C25  C27
CONECT      C18    3 S21  C17  C19
CONECT      C17    3 C18  C16  H9
CONECT      C16    3 C17  C15  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C15  H12
CONECT      C15    3 C16  C20  N14
CONECT      N14    3 C15  C13  H13
CONECT      C13    4 N14  C8   H14  H15
CONECT      C8     3 C13  C9   N7
CONECT      C9     4 C8   N10  H16  H20
CONECT      N10    3 C6   C9   H21
CONECT      N1     2 C2   C6
CONECT      N7     2 C5   C8
CONECT      O12    1 C4
CONECT      N3     3 C2   C4   H17
CONECT      N11    3 C2   H18  H19
CONECT      H1     1 N22
CONECT      H2     1 C32
CONECT      H3     1 C32
CONECT      H4     1 C32
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C34
CONECT      H8     1 C27
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 N14
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C9
CONECT      H18    1 N11
CONECT      H19    1 N11
CONECT      H20    1 C9
CONECT      H21    1 N10
CONECT      H17    1 N3
END   
HET    CKL             55
HETNAM     CKL 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin
HETNAM   2 CKL -6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)be
HETNAM   3 CKL nzenesulfonamide
FORMUL      CKL    C19 H21 N9 O5 S1

RESIDUE   CKM     78
CONECT      C2     4 C1   C4   N3   H1
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C12    4 C13  C4   H6   H7
CONECT      C13    3 C12  C18  C14
CONECT      C15    3 C16  C14  H8
CONECT      C18    3 C13  C17  F
CONECT      N19    3 C20  C14  H9
CONECT      C20    3 N19  C22  O21
CONECT      C22    4 C20  C23  H10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C16    3 C15  C17  H13
CONECT      C26    3 C27  C25  H14
CONECT      C30    3 C29  C25  H15
CONECT      C31    3 C32  C24  H16
CONECT      C35    3 C34  C24  H17
CONECT      C17    3 C18  C16  H18
CONECT      C27    3 C26  C28  H19
CONECT      C29    3 C30  C28  H20
CONECT      C32    3 C31  C33  H21
CONECT      C34    3 C35  C33  H22
CONECT      C25    3 C26  C30  C23
CONECT      C24    3 C31  C35  C23
CONECT      C14    3 C13  C15  N19
CONECT      C28    3 C27  C29  F37
CONECT      C33    3 C32  C34  F36
CONECT      C6     3 C7   C11  S
CONECT      C      4 C38  N    H23  H24
CONECT      C1     4 C2   N    H25  H26
CONECT      C38    4 C    C39  N3   H27
CONECT      C39    4 C38  H28  H29  H30
CONECT      C4     4 C2   C12  H31  H32
CONECT      C23    4 C22  C25  C24  H33
CONECT      N3     3 C2   C38  S
CONECT      N      3 C    C1   H34
CONECT      O21    1 C20
CONECT      O      1 S
CONECT      O5     1 S
CONECT      F37    1 C28
CONECT      F36    1 C33
CONECT      F      1 C18
CONECT      S      4 C6   N3   O    O5
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 N19
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C26
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C35
CONECT      H18    1 C17
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C23
CONECT      H34    1 N
END   
HET    CKM             78
HETNAM     CKM N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)pi
HETNAM   2 CKM perazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propa
HETNAM   3 CKM namide
FORMUL      CKM    C34 H34 F3 N3 O3 S1

RESIDUE   CKN     64
CONECT      C1     4 C2   C20  C    H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   N    C5
CONECT      N6     3 C21  H2   H3
CONECT      C7     4 C8   C6   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  N4   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C6   H11  H12
CONECT      C12    4 C13  N4   H13  H14
CONECT      C13    4 C12  N5   H15  H16
CONECT      C14    4 C15  N5   H17  H18
CONECT      C15    4 C14  N4   H19  H20
CONECT      C16    3 N5   C17  O
CONECT      C19    3 C2   C18  H21
CONECT      C20    4 C1   C21  H22  H23
CONECT      C21    3 N6   C20  O1
CONECT      O1     1 C21
CONECT      C      4 C1   H24  H25  H26
CONECT      C18    3 C19  N    H27
CONECT      N      3 C3   C18  N1
CONECT      N1     2 N    C4
CONECT      C4     3 N1   N2   H28
CONECT      N2     2 C4   C5
CONECT      C5     3 C3   N2   N3
CONECT      N3     3 C5   C6   H29
CONECT      C6     4 C7   C11  N3   H30
CONECT      N4     3 C9   C12  C15
CONECT      N5     3 C13  C14  C16
CONECT      C17    4 C16  H32  H33  H34
CONECT      O      1 C16
CONECT      H1     1 C1
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C18
CONECT      H28    1 C4
CONECT      H29    1 N3
CONECT      H30    1 C6
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C17
END   
HET    CKN             64
HETNAM     CKN (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]a
HETNAM   2 CKN mino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
FORMUL      CKN    C22 H33 N7 O2

RESIDUE   CKO     71
CONECT      C5     3 C6   C4   CAG
CONECT      C6     3 C5   N1   OAI
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAL
CONECT      CAG    3 C5   CAH  CAK
CONECT      CAH    3 CAG  CAJ  OAI
CONECT      CAJ    3 CAH  CAQ  CAU
CONECT      CAK    3 CAG  CAV  CAZ
CONECT      CAM    4 CAN  CAO  NAL  H2
CONECT      CAN    3 CAM  CBJ  CBN
CONECT      CAO    4 CAM  OAP  H3   H4
CONECT      CAQ    3 CAJ  CAR  H5
CONECT      CAR    3 CAQ  CAS  H6
CONECT      CAS    3 CAR  CAT  H7
CONECT      CAT    3 CAS  CAU  H8
CONECT      CAU    3 CAJ  CAT  H9
CONECT      CAV    3 CAK  CAW  H10
CONECT      CAW    3 CAV  CAX  H11
CONECT      CAX    3 CAW  CAY  H12
CONECT      CAY    3 CAX  CAZ  NBA
CONECT      CAZ    3 CAK  CAY  H13
CONECT      CBB    3 CBC  NBA  OBD
CONECT      CBC    3 CBB  CBE  H14
CONECT      CBE    3 CBC  CBF  H15
CONECT      CBF    4 CBE  NBG  H16  H17
CONECT      CBH    4 NBG  H18  H19  H20
CONECT      CBI    4 NBG  H21  H22  H23
CONECT      CBJ    3 CAN  CBK  H24
CONECT      CBK    3 CBJ  CBL  H25
CONECT      CBL    3 CBK  CBM  H26
CONECT      CBM    3 CBL  CBN  H27
CONECT      CBN    3 CAN  CBM  H28
CONECT      NAL    3 C4   CAM  H29
CONECT      NBA    3 CAY  CBB  H30
CONECT      NBG    3 CBF  CBH  CBI
CONECT      OAI    2 C6   CAH
CONECT      OAP    2 CAO  H32
CONECT      OBD    1 CBB
CONECT      H1     1 C2
CONECT      H2     1 CAM
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAQ
CONECT      H6     1 CAR
CONECT      H7     1 CAS
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAW
CONECT      H12    1 CAX
CONECT      H13    1 CAZ
CONECT      H14    1 CBC
CONECT      H15    1 CBE
CONECT      H16    1 CBF
CONECT      H17    1 CBF
CONECT      H18    1 CBH
CONECT      H19    1 CBH
CONECT      H20    1 CBH
CONECT      H21    1 CBI
CONECT      H22    1 CBI
CONECT      H23    1 CBI
CONECT      H24    1 CBJ
CONECT      H25    1 CBK
CONECT      H26    1 CBL
CONECT      H27    1 CBM
CONECT      H28    1 CBN
CONECT      H29    1 NAL
CONECT      H30    1 NBA
CONECT      H32    1 OAP
END   
HET    CKO             71
HETNAM     CKO E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-
HETNAM   2 CKO ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]
HETNAM   3 CKO but-2-enamide
FORMUL      CKO    C32 H31 N5 O3

RESIDUE   CKP     28
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2P  O6
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O6     2 P    C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      O2     2 C2   HO2
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 O2   C3   O5   C1
CONECT      O5     2 C5   C2
CONECT      C1     3 C2   O6B  O1
CONECT      O6B    1 C1
CONECT      O1     2 C1   HO1
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O2P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    CKP             28
HETSYN     CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHY
HETSYN   2 CKP L]TETRAHYDROFURAN-2-CARBOXYLIC ACID; 2-KETO-6-PHOSPHATE
HETSYN   3 CKP -D-GLUCONIC ACID, ALPHA-FURANOSE FORM; 6-O-phosphono-be
HETSYN   4 CKP ta-D-psicosonic acid; 6-O-phosphono-D-psicosonic acid; 
HETSYN   5 CKP 6-O-phosphono-psicosonic acid
HETNAM     CKP 6-O-phosphono-beta-D-psicofuranosonic acid
FORMUL      CKP    C6 H11 O10 P1

RESIDUE   CKQ     52
CONECT      O5'    2 C5'  C1'
CONECT      C5'    4 O5'  C4'  C6'  H1
CONECT      C4'    4 C5'  C3'  O4'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      C2'    4 C3'  C1'  O2'  H4
CONECT      C1'    4 O5'  C2'  C1   H5
CONECT      C1     3 C1'  N5   N2
CONECT      O2'    2 C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      O4'    2 C4'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      N5     3 C1   C4   H12
CONECT      C4     3 N5   N3   C6
CONECT      N3     2 C4   N2
CONECT      N2     2 C1   N3
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   C12
CONECT      C8     3 C9   C7   H15
CONECT      C7     3 C6   C8   H16
CONECT      C12    3 C9   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H18
CONECT      C15    3 C16  C14  C18
CONECT      C14    3 C15  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C18    3 C15  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H21
CONECT      H1     1 C5'
CONECT      H2     1 C4'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 O2'
CONECT      H7     1 O3'
CONECT      H8     1 O4'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H12    1 N5
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C17
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 O20
END   
HET    CKQ             52
HETNAM     CKQ 4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymeth
HETNAM   2 CKQ yl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-
HETNAM   3 CKQ 3-yl]phenyl]benzoic acid
FORMUL      CKQ    C21 H21 N3 O7

RESIDUE   CKR     43
CONECT      N2     2 C3   C1
CONECT      C3     3 N2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   O1   N7
CONECT      O1     1 C6
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   N22  N9
CONECT      N22    3 C8  HN22 HN2A
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C3   C11  N13
CONECT      N13    3 C12  C1  HN13
CONECT      C1     3 N2   N13  N14
CONECT      N14    3 C1   C2  HN14
CONECT      C2     4 N14  C7   H2   H2A
CONECT      C7     4 C2   H7   H7A  N71
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HN14    1 N14
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      N71    3 C7  C121  C15
CONECT     C121    4 N71  C13  H13  H14
CONECT      C13    4C121  O2   H15  H16
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   C15  H17  H18
CONECT      C15    4 N71  C14  H19  H20
CONECT      H13    1C121
CONECT      H14    1C121
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
END   
HET    CKR             43
HETSYN     CKR 6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihy
HETSYN   2 CKR dro-1H-imidazo[4,5-G]quinazolin
HETNAM     CKR 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H
HETNAM   2 CKR -imidazo[4,5-g]quinazolin-8-one
FORMUL      CKR    C15 H19 N7 O2

RESIDUE   CKS     78
CONECT      C2     4 C1   C4   N3   H1
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C12    4 C13  C4   H6   H7
CONECT      C13    3 C12  C18  C14
CONECT      C15    3 C16  C14  H8
CONECT      C18    3 C13  C17  F
CONECT      N19    3 C20  C14  H9
CONECT      C20    3 N19  C22  O21
CONECT      C22    4 C20  C23  H10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C16    3 C15  C17  H13
CONECT      C26    3 C27  C25  H14
CONECT      C30    3 C29  C25  H15
CONECT      C31    3 C32  C24  H16
CONECT      C35    3 C34  C24  H17
CONECT      C17    3 C18  C16  H18
CONECT      C27    3 C26  C28  H19
CONECT      C29    3 C30  C28  H20
CONECT      C32    3 C31  C33  H21
CONECT      C34    3 C35  C33  H22
CONECT      C25    3 C26  C30  C23
CONECT      C24    3 C31  C35  C23
CONECT      C14    3 C13  C15  N19
CONECT      C28    3 C27  C29  F37
CONECT      C33    3 C32  C34  F36
CONECT      C6     3 C7   C11  S
CONECT      C38    4 C    N3   H23  H24
CONECT      C1     4 C2   N    H25  H26
CONECT      C      4 C38  C39  N    H27
CONECT      C39    4 C    H28  H29  H30
CONECT      C4     4 C2   C12  H31  H32
CONECT      C23    4 C22  C25  C24  H33
CONECT      N3     3 C2   C38  S
CONECT      N      3 C1   C    H34
CONECT      O21    1 C20
CONECT      O      1 S
CONECT      O5     1 S
CONECT      F37    1 C28
CONECT      F36    1 C33
CONECT      F      1 C18
CONECT      S      4 C6   N3   O    O5
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 N19
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C26
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C35
CONECT      H18    1 C17
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C23
CONECT      H34    1 N
END   
HET    CKS             78
HETNAM     CKS N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)pi
HETNAM   2 CKS perazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propa
HETNAM   3 CKS namide
FORMUL      CKS    C34 H34 F3 N3 O3 S1

RESIDUE   CKT     37
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C21  N03
CONECT      C04    3 C05  N03  H4
CONECT      C05    3 C04  C06  C12
CONECT      C06    4 C05  O07  H5   H6
CONECT      C12    3 C05  C13  C21
CONECT      C13    4 C12  N14  H7   H8
CONECT      C15    3 C16  C19  N14
CONECT      C16    3 C15  O17  O18
CONECT      C19    4 C15  S20  H9   H10
CONECT      C21    3 C02  C12  O22
CONECT      N03    2 C02  C04
CONECT      N14    2 C13  C15
CONECT      O07    2 C06  P08
CONECT      O09    2 P08  H11
CONECT      O10    1 P08
CONECT      O11    2 P08  H12
CONECT      O17    1 C16
CONECT      O18    2 C16  H13
CONECT      O22    2 C21  H14
CONECT      P08    4 O07  O09  O10  O11
CONECT      S20    2 C19  H15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C19
CONECT      H10    1 C19
xxCONECT      H11    1 O09
xxCONECT      H12    1 O11
CONECT      H13    1 O18
CONECT      H14    1 O22
CONECT      H15    1 S20
END   
HET    CKT             37
HETSYN     CKT (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETSYN   2 CKT ridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid
HETNAM     CKT Cys-ketimine
FORMUL      CKT    C11 H15 N2 O7 P1 S1

RESIDUE   CKU     31
CONECT      C10    4 C08  C11  C12  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  N04  H7   H8
CONECT      N04    3 C03  C05  C11
CONECT      C05    4 N04  C06  H10  H11
CONECT      C06    4 C05  O07  C08  H12
CONECT      O07    2 C06  H13
CONECT      C08    4 C10  C06  O09  H14
CONECT      O09    2 C08  H15
CONECT      C11    4 C10  N04  H16  H17
CONECT      C12    3 C10  O13  O14
CONECT      O13    2 C12  H18
CONECT      O14    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 O07
CONECT      H14    1 C08
CONECT      H15    1 O09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 O13
END   
HET    CKU             31
HETNAM     CKU (3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidi
HETNAM   2 CKU ne-3-carboxylic acid
FORMUL      CKU    C9 H17 N1 O4

RESIDUE   CKV     78
CONECT      C2     4 C1   C4   N3   H1
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C12    4 C13  C4   H6   H7
CONECT      C13    3 C12  C18  C14
CONECT      C15    3 C16  C14  H8
CONECT      C18    3 C13  C17  F
CONECT      N19    3 C20  C14  H9
CONECT      C20    3 N19  C22  O21
CONECT      C22    4 C20  C23  H10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C16    3 C15  C17  H13
CONECT      C26    3 C27  C25  H14
CONECT      C30    3 C29  C25  H15
CONECT      C31    3 C32  C24  H16
CONECT      C35    3 C34  C24  H17
CONECT      C17    3 C18  C16  H18
CONECT      C27    3 C26  C28  H19
CONECT      C29    3 C30  C28  H20
CONECT      C32    3 C31  C33  H21
CONECT      C34    3 C35  C33  H22
CONECT      C25    3 C26  C30  C23
CONECT      C24    3 C31  C35  C23
CONECT      C14    3 C13  C15  N19
CONECT      C28    3 C27  C29  F37
CONECT      C33    3 C32  C34  F36
CONECT      C6     3 C7   C11  S
CONECT      C38    4 C    N3   H23  H24
CONECT      C1     4 C2   N    H25  H26
CONECT      C      4 C38  C39  N    H27
CONECT      C39    4 C    H28  H29  H30
CONECT      C4     4 C2   C12  H31  H32
CONECT      C23    4 C22  C25  C24  H33
CONECT      N3     3 C2   C38  S
CONECT      N      3 C1   C    H34
CONECT      O21    1 C20
CONECT      O      1 S
CONECT      O5     1 S
CONECT      F37    1 C28
CONECT      F36    1 C33
CONECT      F      1 C18
CONECT      S      4 C6   N3   O    O5
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 N19
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C26
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C35
CONECT      H18    1 C17
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C23
CONECT      H34    1 N
END   
HET    CKV             78
HETNAM     CKV N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)pi
HETNAM   2 CKV perazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propa
HETNAM   3 CKV namide
FORMUL      CKV    C34 H34 F3 N3 O3 S1

RESIDUE   CKW     49
CONECT      O5'    2 C5'  C1'
CONECT      C5'    4 O5'  C4'  C6'  H1
CONECT      C4'    4 C5'  C3'  O4'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      C2'    4 C3'  C1'  O2'  H4
CONECT      C1'    4 O5'  C2'  C1   H5
CONECT      C1     3 C1'  N5   N2
CONECT      O2'    2 C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      O4'    2 C4'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      N5     3 C1   C4   H12
CONECT      C4     3 N5   N3   C6
CONECT      N3     2 C4   N2
CONECT      N2     2 C1   N3
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C6   C10  H16
CONECT      C12    3 C9   C13  C17
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  C17  H20
CONECT      C17    3 C12  C16  H21
CONECT      H1     1 C5'
CONECT      H2     1 C4'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 O2'
CONECT      H7     1 O3'
CONECT      H8     1 O4'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H12    1 N5
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
END   
HET    CKW             49
HETNAM     CKW (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-
HETNAM   2 CKW (4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-t
HETNAM   3 CKW riol
FORMUL      CKW    C20 H21 N3 O5

RESIDUE   CKX     31
CONECT      N      3 C2   C7   H1
CONECT      C10    4 C9   H3   H4   H5
CONECT      C2     4 N    C3   H6   H7
CONECT      C3     4 C2   C4   O3   H8
CONECT      C4     4 C3   C5   O4   H9
CONECT      C5     4 C4   C6   C7   H10
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 N    C5   C8   H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C10  C8   H14  H15
CONECT      O3     2 C3   H16
CONECT      O4     2 C4   H17
CONECT      O61    1 C6
CONECT      O62    2 C6   H18
CONECT      H1     1 N
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O3
CONECT      H17    1 O4
CONECT      H18    1 O62
END   
HET    CKX             31
HETNAM     CKX (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-pi
HETNAM   2 CKX peridine-3-carboxylic acid
FORMUL      CKX    C9 H17 N1 O4

RESIDUE   CKY     78
CONECT      C2     4 C1   C4   N3   H1
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C12    4 C13  C4   H6   H7
CONECT      C13    3 C12  C18  C14
CONECT      C15    3 C16  C14  H8
CONECT      C18    3 C13  C17  F
CONECT      N19    3 C20  C14  H9
CONECT      C20    3 N19  C22  O21
CONECT      C22    4 C20  C23  H10  H11
CONECT      C8     3 C7   C9   H12
CONECT      C16    3 C15  C17  H13
CONECT      C26    3 C27  C25  H14
CONECT      C30    3 C29  C25  H15
CONECT      C31    3 C32  C24  H16
CONECT      C35    3 C34  C24  H17
CONECT      C17    3 C18  C16  H18
CONECT      C27    3 C26  C28  H19
CONECT      C29    3 C30  C28  H20
CONECT      C32    3 C31  C33  H21
CONECT      C34    3 C35  C33  H22
CONECT      C25    3 C26  C30  C23
CONECT      C24    3 C31  C35  C23
CONECT      C14    3 C13  C15  N19
CONECT      C28    3 C27  C29  F37
CONECT      C33    3 C32  C34  F36
CONECT      C6     3 C7   C11  S
CONECT      C      4 C38  N    H23  H24
CONECT      C1     4 C2   N    H25  H26
CONECT      C38    4 C    C39  N3   H27
CONECT      C39    4 C38  H28  H29  H30
CONECT      C4     4 C2   C12  H31  H32
CONECT      C23    4 C22  C25  C24  H33
CONECT      N3     3 C2   C38  S
CONECT      N      3 C    C1   H34
CONECT      O21    1 C20
CONECT      O      1 S
CONECT      O5     1 S
CONECT      F37    1 C28
CONECT      F36    1 C33
CONECT      F      1 C18
CONECT      S      4 C6   N3   O    O5
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 N19
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C26
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C35
CONECT      H18    1 C17
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C38
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C23
CONECT      H34    1 N
END   
HET    CKY             78
HETNAM     CKY N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)pi
HETNAM   2 CKY perazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propa
HETNAM   3 CKY namide
FORMUL      CKY    C34 H34 F3 N3 O3 S1

RESIDUE   CKZ     50
CONECT      O5'    2 C5'  C1'
CONECT      C5'    4 O5'  C4'  C6'  H1
CONECT      C4'    4 C5'  C3'  O4'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      C2'    4 C3'  C1'  O2'  H4
CONECT      C1'    4 O5'  C2'  C1   H5
CONECT      C1     3 C1'  N5   N2
CONECT      O2'    2 C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      O4'    2 C4'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      N5     3 C1   C4   H12
CONECT      C4     3 N5   N3   C6
CONECT      N3     2 C4   N2
CONECT      N2     2 C1   N3
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   C14
CONECT      C8     3 C9   C7   C12
CONECT      C7     3 C6   C8   H15
CONECT      C14    3 C9   C13  C18
CONECT      C13    3 C14  C12  C15
CONECT      C12    4 C8   C13  H16  H17
CONECT      C18    3 C14  C17  H18
CONECT      C17    3 C18  C16  H19
CONECT      C16    3 C17  C15  H20
CONECT      C15    3 C13  C16  H21
CONECT      H1     1 C5'
CONECT      H2     1 C4'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 O2'
CONECT      H7     1 O3'
CONECT      H8     1 O4'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H12    1 N5
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C7
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 C15
END   
HET    CKZ             50
HETNAM     CKZ (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-y
HETNAM   2 CKZ l)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4
HETNAM   3 CKZ ,5-triol
FORMUL      CKZ    C21 H21 N3 O5

RESIDUE    CL      1
END   
HET    CL               1
HETNAM     CL  CHLORIDE ION
FORMUL      CL     Cl1 1-

RESIDUE   CL0    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  H1
CONECT      CHC    3 C4B  C1C  H2
CONECT      CHD    3 C4C  C1D  H3
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H71
CONECT      C3A    4 C2A  C4A  CMA  H72
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A  H4   H5   H6
CONECT      CAA    4 C2A  CBA  H7   H8
CONECT      CBA    4 CAA  CGA  H9   H10
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B  H11  H12  H13
CONECT      CAB    3 C3B  CBB  H14
CONECT      CBB    3 CAB  H15  H16
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C  H17  H18  H19
CONECT      CAC    4 C3C  CBC  H20  H21
CONECT      CBC    4 CAC  H22  H23  H24
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D  H25  H26  H27
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  H28
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D  H29  H30  H31
CONECT      C1     4 O2A  C2   H32  H33
CONECT      C2     3 C1   C3   H34
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H35  H36  H37
CONECT      C5     4 C3   C6   H38  H39
CONECT      C6     4 C5   C7   H40  H41
CONECT      C7     4 C6   C8   H42  H43
CONECT      C8     4 C7   C9   C10  H44
CONECT      C9     4 C8   H45  H46  H47
CONECT      C10    4 C8   C11  H48  H49
CONECT      C11    4 C10  C12  H50  H51
CONECT      C12    4 C11  C13  H52  H53
CONECT      C13    4 C12  C14  C15  H54
CONECT      C14    4 C13  H55  H56  H57
CONECT      C15    4 C13  C16  H58  H59
CONECT      C16    4 C15  C17  H60  H61
CONECT      C17    4 C16  C18  H62  H63
CONECT      C18    4 C17  C19  C20  H64
CONECT      C19    4 C18  H65  H66  H67
CONECT      C20    4 C18  H68  H69  H70
CONECT      H1     1 CHB
CONECT      H2     1 CHC
CONECT      H3     1 CHD
CONECT      H4     1 CMA
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CBA
CONECT      H10    1 CBA
CONECT      H11    1 CMB
CONECT      H12    1 CMB
CONECT      H13    1 CMB
CONECT      H14    1 CAB
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CMC
CONECT      H18    1 CMC
CONECT      H19    1 CMC
CONECT      H20    1 CAC
CONECT      H21    1 CAC
CONECT      H22    1 CBC
CONECT      H23    1 CBC
CONECT      H24    1 CBC
CONECT      H25    1 CMD
CONECT      H26    1 CMD
CONECT      H27    1 CMD
CONECT      H28    1 CBD
CONECT      H29    1 CED
CONECT      H30    1 CED
CONECT      H31    1 CED
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C2
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C4
CONECT      H38    1 C5
CONECT      H39    1 C5
CONECT      H40    1 C6
CONECT      H41    1 C6
CONECT      H42    1 C7
CONECT      H43    1 C7
CONECT      H44    1 C8
CONECT      H45    1 C9
CONECT      H46    1 C9
CONECT      H47    1 C9
CONECT      H48    1 C10
CONECT      H49    1 C10
CONECT      H50    1 C11
CONECT      H51    1 C11
CONECT      H52    1 C12
CONECT      H53    1 C12
CONECT      H54    1 C13
CONECT      H55    1 C14
CONECT      H56    1 C14
CONECT      H57    1 C14
CONECT      H58    1 C15
CONECT      H59    1 C15
CONECT      H60    1 C16
CONECT      H61    1 C16
CONECT      H62    1 C17
CONECT      H63    1 C17
CONECT      H64    1 C18
CONECT      H65    1 C19
CONECT      H66    1 C19
CONECT      H67    1 C19
CONECT      H68    1 C20
CONECT      H69    1 C20
CONECT      H70    1 C20
CONECT      H71    1 C2A
CONECT      H72    1 C3A
END   
HET    CL0            137
HETNAM     CL0 CHLOROPHYLL A ISOMER
FORMUL      CL0    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL1    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CL1            137
HETNAM     CL1 ALPHA CHLOROPHYLL A
FORMUL      CL1    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL2    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CL2            137
HETNAM     CL2 BETA CHLOROPHYLL A
FORMUL      CL2    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL3     43
CONECT      O32    1 C27
CONECT      N1     2 N2   C6
CONECT      N2     3 N1   C3   C7
CONECT      C3     3 N2   C4   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C10
CONECT      C7     3 N2   N8   C11
CONECT      N8     2 C7   N9
CONECT      N9     2 C3   N8
CONECT      C10    3 C6   C17  C21
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C10  C20  H21
CONECT      N22    3 C13  C23  C27
CONECT      C23    4 N22 H231 H232 H233
CONECT      C27    3 O32  N22  C28
CONECT      C28    4 C27 H281 H282 H283
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    CL3             43
HETNAM     CL3 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-
HETNAM   2 CL3 3-YL)PHENYL]ACETAMIDE
FORMUL      CL3    C20 H17 N5 O1

RESIDUE   CL4     53
CONECT      C1     3 C2   C4   HC1
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C30  HN3
CONECT      C4     3 C1   C5   HC4
CONECT      C5     4 C4   O6   C7   HC5
CONECT      O6     2 C5   C11
CONECT      C7     4 C5   O8   C9   HC7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   O10  C11  HC9
CONECT      O10    2 C9   H10
CONECT      C11    4 O6   C9   N12  H11
CONECT      N12    3 C11  C13  C21
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C21
CONECT      C16    3 C15  N17  N18
CONECT      N17    3 C16 H171 H172
CONECT      N18    2 C16  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N12  C15  N20
CONECT      C22    3 C23  C27  O29
CONECT      C23    3 C22  C24  O28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  C30
CONECT      O28    2 C23  H28
CONECT      O29    2 C22  H29
CONECT      C30    3 N3   C27  O31
CONECT      O31    1 C30
CONECT      N32    3 C25  O33  O34
CONECT      O33    1 N32
CONECT      O34    1 N32
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN3    1 N3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HO8    1 O8
CONECT      HC9    1 C9
CONECT      H10    1 O10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 O28
CONECT      H29    1 O29
END   
HET    CL4             53
HETNAM     CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-F
HETNAM   2 CL4 URAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
FORMUL      CL4    C19 H19 N7 O8

RESIDUE   CL5     18
CONECT      C7     3 C6   O8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      O8     1 C7
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C12  H31  H32
CONECT      C12    3 C3   O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HO14    1 O14
END   
HET    CL5             18
HETSYN     CL5 FRAGMENT OF CLAVULANIC ACID
HETNAM     CL5 N-(3-OXOPROPYL)GLYCINE
FORMUL      CL5    C5 H9 N1 O3

RESIDUE   CL6     42
CONECT     CLAY    1 CAX
CONECT      CAX    3CLAY  CAV  CAW
CONECT      CAV    3 CAX  CAT  HAV
CONECT      CAT    3 CAV  CAS  HAT
CONECT      CAS    3 CAT  CAU  HAS
CONECT      CAU    3 CAS  CAW  HAU
CONECT      CAW    3 CAX  CAU  CAR
CONECT      CAR    4 CAW  CAC  NAO  CAL
CONECT      CAC    3 CAR  CAE  CAA
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAE  CAD  HAF
CONECT      CAD    3 CAF  CAB  HAD
CONECT      CAB    3 CAD  CAA  HAB
CONECT      CAA    3 CAC  CAB  HAA
CONECT      NAO    3 CAR  CAM  CAP
CONECT      CAM    3 NAO  NAN  HAM
CONECT      NAN    2 CAM  CAQ
CONECT      CAQ    3 NAN  CAP  HAQ
CONECT      CAP    3 NAO  CAQ  HAP
CONECT      CAL    3 CAR  CAK  CAJ
CONECT      CAK    3 CAL  CAI  HAK
CONECT      CAI    3 CAK  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAJ    3 CAL  CAH  HAJ
CONECT      HAV    1 CAV
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    CL6             42
HETSYN     CL6 CLOTRIMAZOLE
HETNAM     CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE
FORMUL      CL6    C22 H17 Cl1 N2

RESIDUE   CL7    135
CONECT      O1A    1 CGA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H11C H12C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   C4
CONECT      C5     4 C3   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C14    4 C13 H141 H142 H143
CONECT      C9     4 C8  H91C H92C H93C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      C2A    4 CAA  C1A  C3A  H2A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  CBD  C4D
CONECT      CBD    4 CHA  CGD  CAD  HBD
CONECT      CGD    3 CBD  O2D  O1D
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      O1D    1 CGD
CONECT      C3A    4 C2A  CMA  C4A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  MG
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  NB   C2B
CONECT      NB     3 C1B  MG   C4B
CONECT      MG     4 NA   NB   ND   NC
CONECT      ND     3 MG   C4D  C1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  OBB  HAB
CONECT      OBB    1 CAB
CONECT      C4B    3 NB   C3B  CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  NC   C2C
CONECT      NC     3 MG   C1C  C4C
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HHC    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HAB    1 CAB
END   
HET    CL7            135
HETNAM     CL7 CHLOROPHYLL D
FORMUL      CL7    C54 H70 Mg1 N4 O6

RESIDUE   CL8     43
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H41C H42C
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   O9A  O9B
CONECT      O9A    1 N9
CONECT      O9B    1 N9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O4     2 C4   C12
CONECT      O15    1 C15
CONECT      C15    3 O15  O16  C14
CONECT      O16    2 C15  H16
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    3 O4   C13  O12
CONECT      O12    1 C12
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      HA     1 O5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H16    1 O16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CL8             43
HETNAM     CL8 CHLORAMPHENICOL SUCCINATE
FORMUL      CL8    C15 H16 Cl2 N2 O8

RESIDUE   CL9     31
CONECT      C2     3 CL   N3   N1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      C8     3 N9   N7   H8
CONECT      CL     1 C2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C2   C6
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    CL9             31
HETNAM     CL9 2-chloro-2'-deoxyadenosine
FORMUL      CL9    C10 H12 Cl1 N5 O3

RESIDUE   CLA    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CLA            137
HETNAM     CLA CHLOROPHYLL A
FORMUL      CLA    C55 H72 Mg1 N4 O5

RESIDUE   CLB     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB3  HB2  HB3
CONECT      OB3    2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N9     3 C8   C10  HN9
CONECT      C8     4 N9   C7   B    H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   CL4
CONECT      CL4    1 C4
CONECT      OB1    2 B   HOB1
CONECT      OB2    2 B   HOB2
CONECT      B      4 OB3  C8   OB1  OB2
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HOB1    1 OB1
CONECT     HOB2    1 OB2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CLB             42
HETNAM     CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE
FORMUL      CLB    C13 H19 B1 Cl1 N2 O6 1-

RESIDUE   CLC     32
CONECT      O1     1 C11
CONECT      O2     2 C21  HA
CONECT      N2     3 C11  C22  H2
CONECT      O4     2 C50  H4
CONECT      C11    3 O1   N2   C12
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 O2   C22 H211 H212
CONECT      C50    4 O4   C22  C1   H50
CONECT      C22    4 N2   C21  C50  H22
CONECT      C1     3 C50  C2   C6
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N4     3 C4   O5   O6
CONECT      O5     1 N4
CONECT      O6     1 N4
CONECT      HA     1 O2
CONECT      H2     1 N2
CONECT      H4     1 O4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H50    1 C50
CONECT      H22    1 C22
CONECT      HB     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CLC             32
HETNAM     CLC N-ACETYL-P-NITROPHENYLSERINOL
FORMUL      CLC    C11 H14 N2 O5

RESIDUE   CLD     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB3  HB2  HB3
CONECT      OB3    2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N9     3 C8   C10  HN9
CONECT      C8     4 N9   C7   B    H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   CL4
CONECT      CL4    1 C4
CONECT      OB1    2 B   HOB1
CONECT      OB2    2 B   HOB2
CONECT      B      4 OB3  C8   OB1  OB2
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HOB1    1 OB1
CONECT     HOB2    1 OB2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CLD             42
HETNAM     CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
FORMUL      CLD    C13 H19 B1 Cl1 N2 O6 1-

RESIDUE   CLE     23
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CLE             23
HETNAM     CLE LEUCINE AMIDE
FORMUL      CLE    C6 H14 N2 O1

RESIDUE   CLF     15
CONECT      FE1    3 S1   S2A  S3A
CONECT      FE2    3 S1   S2A  S4A
CONECT      FE3    3 S2A  S4A  S3A
CONECT      FE4    3 S1   S4A  S3A
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S3A    3 FE1  FE3  FE4
CONECT      FE5    3 S1   S2B  S4B
CONECT      FE6    3 S1   S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1   S3B  S4B
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    CLF             15
HETNAM     CLF FE(8)-S(7) CLUSTER
FORMUL      CLF    Fe8 S7

RESIDUE   CLG     39
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     3 NZ   OI   CI
CONECT      OI     1 CH
CONECT      CI     4 CH   NJ   HI1  HI2
CONECT      NJ     3 CI   CK   HNJ
CONECT      CK     3 NJ   OL   CL
CONECT      OL     1 CK
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CL     4 CK   OM   HL1  HL2
CONECT      OM     2 CL   NM
CONECT      NM     3 OM  HNM1 HNM2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HNJ    1 NJ
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT     HNM1    1 NM
CONECT     HNM2    1 NM
CONECT      HXT    1 OXT
END   
HET    CLG             39
HETNAM     CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXA
HETNAM   2 CLG NOIC ACID
FORMUL      CLG    C10 H20 N4 O5

RESIDUE   CLH     35
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     3 NZ   OI   CI
CONECT      OI     1 CH
CONECT      CI     4 CH   NJ   HI1  HI2
CONECT      NJ     3 CI   CK   HNJ
CONECT      CK     3 NJ   OL   CL
CONECT      OL     1 CK
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CL     3 CK   OM   HL
CONECT      OM     1 CL
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HNJ    1 NJ
CONECT      HL     1 CL
CONECT      HXT    1 OXT
END   
HET    CLH             35
HETNAM     CLH 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC 
HETNAM   2 CLH ACID
FORMUL      CLH    C10 H17 N3 O5

RESIDUE   CLI     28
CONECT      O19    2 C16  H19
CONECT      C16    3 O19  O18  C12
CONECT      O18    1 C16
CONECT      C12    4 C16  C6  H121 H122
CONECT      C6     4 C12  C2   H61  H62
CONECT      C2     3 C6   C1   C5
CONECT      C1     3 C2   C3   C4
CONECT      C5     3 C2   C11  N7
CONECT      C11    3 C5   O14  O15
CONECT      O14    2 C11  H14
CONECT      O15    1 C11
CONECT      N7     3 C5   C3   HN7
CONECT      C3     3 C1   N7   C8
CONECT      C8     3 C3   C13  HC8
CONECT      C13    3 C8  CL17  C9
CONECT     CL17    1 C13
CONECT      C9     3 C13  C4   HC9
CONECT      C4     3 C1   C9  CL10
CONECT     CL10    1 C4
CONECT      H19    1 O19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H14    1 O14
CONECT      HN7    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    CLI             28
HETSYN     CLI MDL-29951
HETNAM     CLI 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC
HETNAM   2 CLI  ACID
FORMUL      CLI    C12 H9 Cl2 N1 O4

RESIDUE   CLJ    132
CONECT      C1     3 O1   C2   C6
CONECT      I1     1 C19
CONECT      N1     3 C2   C7   HN1
CONECT      O1     1 C1
CONECT      S1     2 S2   C17
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 O12  C35  HN2
CONECT      O2     1 C7
CONECT      S2     2 S1   S3
CONECT      C3     3 C2   C4   C15
CONECT      O3     2 C7   C8
CONECT      S3     2 S2   C18
CONECT      C4     3 C3   C5   C16
CONECT      O4     2 C5   HO4
CONECT      S4     2 C27  C29
CONECT      C5     4 C4   O4   C6   C9
CONECT      O5     2 C15  C37
CONECT      C6     4 C1   C5   H6   H6A
CONECT      O6     2 C20  C41
CONECT      C7     3 N1   O2   O3
CONECT      O7     2 C21  C25
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      O8     2 C22  C26
CONECT      C9     2 C5   C10
CONECT      O9     1 C27
CONECT      C10    2 C9   C11
CONECT      O10    2 C30  C31
CONECT      C11    3 C10  C12  H11
CONECT      O11    2 C33 HO11
CONECT      C12    3 C11  C13  H12
CONECT      O12    2 N2   C31
CONECT      C13    2 C12  C14
CONECT      O13    2 C36  C37
CONECT      C14    2 C13  C15
CONECT      O14    2 C38 HO14
CONECT      C15    4 C3   O5   C14  H15
CONECT      O15    2 C39 HO15
CONECT      C16    3 C4   C17  H16
CONECT      C17    4 S1   C16  H17 H17A
CONECT      C18    4 S3   H18 H18A H18B
CONECT      C19    3 I1   C20  C24
CONECT      C20    3 O6   C19  C21
CONECT      C21    3 O7   C20  C22
CONECT      C22    3 O8   C21  C23
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C19  C23  C28
CONECT      C25    4 O7   H25 H25A H25B
CONECT      C26    4 O8   H26 H26A H26B
CONECT      C27    3 S4   O9   C23
CONECT      C28    4 C24  H28 H28A H28B
CONECT      C29    4 S4   C30  C33  H29
CONECT      C30    4 O10  C29  C34  H30
CONECT      C31    4 O10  O12  C32  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 O11  C29  C32  H33
CONECT      C34    4 C30  H34 H34A H34B
CONECT      C35    4 N2   C36  C39  H35
CONECT      C36    4 O13  C35  C40  H36
CONECT      C37    4 O5   O13  C38  H37
CONECT      C38    4 O14  C37  C39  H38
CONECT      C39    4 O15  C35  C38  H39
CONECT      C40    4 C36  H40 H40A H40B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      C41    4 O6   O16  C42  H47
CONECT      O16    2 C41  C44
CONECT      C42    4 C41  C43  O17  H48
CONECT      C43    4 C42  C45  O19  H49
CONECT      C44    4 O16  C45  C47  H50
CONECT      C45    4 C43  C44  O18  H51
CONECT      O17    2 C42  H52
CONECT      O18    2 C45  H53
CONECT      O19    2 C43  C46
CONECT      C46    4 O19  H54  H55  H56
CONECT      H47    1 C41
CONECT      H48    1 C42
CONECT      H49    1 C43
CONECT      C47    4 C44  H57  H58  H59
CONECT      H50    1 C44
CONECT      H51    1 C45
CONECT      H52    1 O17
CONECT      H53    1 O18
CONECT      H54    1 C46
CONECT      H55    1 C46
CONECT      H56    1 C46
CONECT      H57    1 C47
CONECT      H58    1 C47
CONECT      H59    1 C47
END   
HET    CLJ            132
HETSYN     CLJ S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[
HETSYN   2 CLJ [(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-
HETSYN   3 CLJ (2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo
HETSYN   4 CLJ [7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-ox
HETSYN   5 CLJ an-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,
HETSYN   6 CLJ 3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl
HETSYN   7 CLJ ]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
HETNAM     CLJ Calicheamicin alpha3I
FORMUL      CLJ    C47 H59 I1 N2 O19 S4

RESIDUE   CLK     32
CONECT      C1     4CL1A CL1B  C2   H1
CONECT     CL1A    1 C1
CONECT     CL1B    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O4     2 C4   H4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9  H9N1 H9N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      HA     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CLK             32
HETNAM     CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
FORMUL      CLK    C11 H14 Cl2 N2 O3

RESIDUE   CLL    123
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    3 C29  O1   O2
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      O1     1 C28
CONECT      O2     2 C3   C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    CLL            123
HETNAM     CLL CHOLESTERYL LINOLEATE
FORMUL      CLL    C45 H76 O2

RESIDUE   CLM     32
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   O9A  O9B
CONECT      O9A    1 N9
CONECT      O9B    1 N9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CLM             32
HETNAM     CLM CHLORAMPHENICOL
FORMUL      CLM    C11 H12 Cl2 N2 O5

RESIDUE   CLN     76
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  S
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  S    HBC
CONECT      S      2 C2C  CBC
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    CLN             76
HETNAM     CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX
FORMUL      CLN    C34 H32 Fe1 N4 O4 S1

RESIDUE   CLO      1
END   
HET    CLO              1
HETNAM     CLO CHLORO GROUP
FORMUL      CLO    Cl1

RESIDUE   CLP     16
CONECT      FE1    3 S1A  S2A  S3A
CONECT      FE2    3 S1A  S2A  S4A
CONECT      FE3    3 S2A  S4A  S3A
CONECT      FE4    3 S1A  S4A  S3A
CONECT      S1A    4 FE1  FE2  FE4  S1B
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S3A    3 FE1  FE3  FE4
CONECT      FE5    3 S1B  S2B  S4B
CONECT      FE6    3 S1B  S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1B  S3B  S4B
CONECT      S1B    4 S1A  FE5  FE6  FE8
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    CLP             16
HETNAM     CLP FE-S CLUSTER
FORMUL      CLP    Fe8 S8

RESIDUE   CLQ     48
CONECT      CL     1 C7
CONECT      N1     2 C1   C9
CONECT      C1     3 N1   C2   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 CL   C6   C8
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 N1   C4   C8
CONECT      N2     3 C3   C10 HN21
CONECT      C10    4 N2   C11  C18 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C16
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 N3   C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C10 H181 H182 H183
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CLQ             48
HETSYN     CLQ CHLOROQUINE
HETNAM     CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-D
HETNAM   2 CLQ IAMINE
FORMUL      CLQ    C18 H26 Cl1 N3

RESIDUE   CLR     74
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C3   H1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H1     1 O1
END   
HET    CLR             74
HETNAM     CLR CHOLESTEROL
FORMUL      CLR    C27 H46 O1

RESIDUE   CLS     42
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O20 H3'1 H3'2
CONECT      O20    2 C3'  C21
CONECT      C21    3 O20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO4    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CLS             42
HETSYN     CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5
HETSYN   2 CLS -THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     CLS CEPHALOTHIN
FORMUL      CLS    C16 H16 N2 O6 S2

RESIDUE   CLT     24
CONECT      CA     4 CB1  CB2  HA1  HA2
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HO2    1 OG2
END   
HET    CLT             24
HETSYN     CLT GAMMA-PHENYL-BUTYRIC ACID
HETNAM     CLT 4-PHENYL-BUTANOIC ACID
FORMUL      CLT    C10 H12 O2

RESIDUE   CLU     23
CONECT      CL1    1 CAL
CONECT      CAM    3 CAE  CAN  CL2
CONECT      CAE    3 CAM  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAL  HAD
CONECT      CAN    3 CAM  CAL  NAJ
CONECT      CAL    3 CL1  CAD  CAN
CONECT      CL2    1 CAM
CONECT      NAJ    2 CAN  CAK
CONECT      CAK    3 NAJ  NAI  NAH
CONECT      NAI    3 CAK  CAG HNAI
CONECT      CAG    4 NAI  CAF HAG1 HAG2
CONECT      CAF    4 CAG  NAH HAF1 HAF2
CONECT      NAH    3 CAK  CAF HNAH
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAI    1 NAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HNAH    1 NAH
END   
HET    CLU             23
HETSYN     CLU CLONIDINE
HETNAM     CLU 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE
FORMUL      CLU    C9 H9 Cl2 N3

RESIDUE   CLV     24
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     4 CA1  N2   N3   H1
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   HA2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      H1     1 C1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CLV             24
HETSYN     CLV CHROMOPHORE (ALA-PHE-GLY)
HETNAM     CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZ
HETNAM   2 CLV OL-1-YL}ACETIC ACID
FORMUL      CLV    C7 H11 N3 O3

RESIDUE   CLW     15
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   CL1
CONECT      CL1    1 C6
CONECT      O1     2 C3   C7
CONECT      C7     3 O1   N1   O2
CONECT      N1     3 C4   C7  HN11
CONECT      O2     1 C7
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     HN11    1 N1
END   
HET    CLW             15
HETSYN     CLW 5-CHLORO-2-BENZOXAZOLONE
HETNAM     CLW CHLORZOXAZONE
FORMUL      CLW    C7 H4 Cl1 N1 O2

RESIDUE   CLX      7
CONECT      C1     4 C    CL1  CL2  CL3
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      CL3    1 C1
CONECT      H      1 C
END   
HET    CLX              7
HETNAM     CLX TRI-CHLORO-ACETALDEHYDE
FORMUL      CLX    C2 H1 Cl3 O1

RESIDUE   CLY     60
CONECT      O4     2 C1   HO4
CONECT      C1     4 O4   C2   C5   H1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C7   H4
CONECT      O5     2 C4   C5
CONECT      C5     4 C1   O5   S1   H5
CONECT      O6     2 C2   HO6
CONECT      O7     2 C3   HO7
CONECT      S1     2 C5   C6
CONECT      C6     4 S1   H61  H62  H63
CONECT      C7     4 C4   C8   N1   H7
CONECT      C8     4 C7   C9   CL1  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      CL1    1 C8
CONECT      N1     3 C7   C10  HN1
CONECT      C10    3 N1   O8   C11
CONECT      O8     1 C10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C11  C14  C15
CONECT      C15    4 N2  H151 H152 H153
CONECT      C16    4 C13  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CLY             60
HETNAM     CLY CLINDAMYCIN
FORMUL      CLY    C18 H33 Cl1 N2 O5 S1

RESIDUE   CLZ     24
CONECT      C1     3 N2   N5   C9
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N6
CONECT      N4     2 C3   C10
CONECT      N5     3 C1   H51  H52
CONECT      N6     3 C3   H61  H62
CONECT      C7     3 C8   C12  N13
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 N4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C7  H131 H132
CONECT      CL     3 C8   O1   O2
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      H51    1 N5
CONECT      H52    1 N5
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    CLZ             24
HETNAM     CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
FORMUL      CLZ    C8 H8 Cl1 N5 O2

RESIDUE    CM      8
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO2    1 O2
END   
HET    CM               8
HETNAM     CM  CARBOXYMETHYL GROUP
FORMUL      CM     C2 H4 O2

RESIDUE   CM0     41
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O5'    2 P    C5'
CONECT      O3P    2 P    H3P
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      N1     3 C2   C6   C1'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C2     3 N1   O2   N3
CONECT      C5     3 C4   C6   O5
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C8   O5  H7C1 H7C2
CONECT      C8     3 C7   O8   O9
CONECT      O5     2 C5   C7
CONECT      O8     2 C8   H8
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O2'    2 C2'  HA
CONECT      O9     1 C8
CONECT      O3'    2 C3'  HB
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 O8
CONECT      HA     1 O2'
CONECT      HB     1 O3'
END   
HET    CM0             41
HETNAM     CM0 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE
FORMUL      CM0    C11 H15 N2 O12 P1

RESIDUE   CM1    105
CONECT      FE     4 O2   O36  O44  O46
CONECT      O2     2 FE   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    3 C8   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C23  C25  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C25    4 C22  C27 H251 H252
CONECT      C27    4 C25  O28  N29  H27
CONECT      O28    2 C27  H28
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 FE   N35
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H421 H422
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 FE   N43
CONECT      C45    4 N43  O46  C47  H45
CONECT      O46    2 FE   C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    3 C54  O56  O57
CONECT      O56    2 C55  H56
CONECT      O57    1 C55
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H56    1 O56
END   
HET    CM1            105
HETNAM     CM1 CARBOXYMYCOBACTIN S
FORMUL      CM1    C36 H51 Fe1 N5 O12

RESIDUE   CM2    102
CONECT      FE     4 O2   O36  O44  O46
CONECT      O2     2 FE   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    4 C8   N11  O14  H10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C25 H221 H222
CONECT      C25    4 C22  C27 H251 H252
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 FE   N35
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H421 H422
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 FE   N43
CONECT      C45    4 N43  O46  C47  H45
CONECT      O46    2 FE   C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    3 C54  O56  O57
CONECT      O56    1 C55
CONECT      O57    2 C55  H57
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H57    1 O57
END   
HET    CM2            102
HETNAM     CM2 CARBOXYMYCOBACTIN T
FORMUL      CM2    C35 H49 Fe1 N5 O12

RESIDUE   CM3     67
CONECT      C1     4 C2   C12  C14  H1
CONECT      C2     4 C1   O3   C21  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C4   C9   C12
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C1   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C17  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C35
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 N30  C34 H351 H352
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    CM3             67
HETNAM     CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(
HETNAM   2 CM3 2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM3    C29 H32 F1 N1 O4

RESIDUE   CM4     64
CONECT      C1     4 C2   C11  C13  H1
CONECT      C2     4 C1   O3   C20  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C1   C10  C12  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    3 C1   C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C18
CONECT      O17    2 C16  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    CM4             64
HETNAM     CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLI
HETNAM   2 CM4 DIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM4    C28 H31 N1 O4

RESIDUE   CM5     76
CONECT      C7     4 C8   C6   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C6  H111 H112
CONECT      C6     4 C7   C11  C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2  H31A H32A
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   O12  H11  H12
CONECT      O12    2 C1   C13
CONECT      C13    4 O12  C18  O14  H13
CONECT      C18    4 C13  O22  C17  H18
CONECT      O22    2 C18  H22
CONECT      C17    4 C18  O21  C16  H17
CONECT      O21    2 C17  H21
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C19  C16  H15
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      C16    4 C17  C15  O23  H16
CONECT      O23    2 C16  C24
CONECT      C24    4 O23  O25  C29  H24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C30  C27  H26
CONECT      C30    4 C26  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      C27    4 C26  O32  C28  H27
CONECT      O32    2 C27  H32
CONECT      C28    4 C27  O33  C29  H28
CONECT      O33    2 C28  H33
CONECT      C29    4 C24  C28  O34  H29
CONECT      O34    2 C29  H34
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H22    1 O22
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H27    1 C27
CONECT      H32    1 O32
CONECT      H28    1 C28
CONECT      H33    1 O33
CONECT      H29    1 C29
CONECT      H34    1 O34
END   
HET    CM5             76
HETSYN     CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL
HETSYN   2 CM5 UCOPYRANOSIDE; CYMAL-5
HETNAM     CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE
FORMUL      CM5    C23 H42 O11

RESIDUE   CM6     44
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C7
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      C7     4 C1   N3   C14  H7
CONECT      N3     3 C7   S1   HA
CONECT      S1     4 N3   O2   O3   C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N4   C13
CONECT      N4     2 C12  S2
CONECT      S2     2 N4   N5
CONECT      N5     2 S2   C13
CONECT      C13    3 C8   C12  N5
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    CM6             44
HETNAM     CM6 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PH
HETNAM   2 CM6 ENYL-N-PYRIDIN-4-YLACETAMIDE
FORMUL      CM6    C19 H15 N5 O3 S2

RESIDUE   CM7     79
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    3 C02  C04  C17
CONECT      C04    3 C03  N05  H04
CONECT      N05    3 C04  C06  C18
CONECT      C06    4 N05  C07 H061 H062
CONECT      C07    4 C06  S08 H071 H072
CONECT      S08    4 C07  O09  O10  N11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      N11    3 S08  C12  C13
CONECT      C12    4 N11 H121 H122 H123
CONECT      C13    3 N11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C03  C16  C18
CONECT      C18    3 N05  C13  C17
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C30  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C22  O31  C32  H30
CONECT      O31    2 C30  H31
CONECT      C32    4 C30  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C39  F42  F43  F44
CONECT      F42    1 C41
CONECT      F43    1 C41
CONECT      F44    1 C41
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H04    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    CM7             79
HETNAM     CM7 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be
HETNAM   2 CM7 nzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2
HETNAM   3 CM7 ,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-diox
HETNAM   4 CM7 ide
FORMUL      CM7    C32 H35 F3 N4 O4 S1

RESIDUE   CM8     80
CONECT      C02    4 C01 H021 H022 H023
CONECT      C01    4 C02  N03 H011 H012
CONECT      C06    4 C07  C31 H061 H062
CONECT      C07    4 C06  S08 H071 H072
CONECT      S08    4 C07  O10  O09  N11
CONECT      O10    1 S08
CONECT      O09    1 S08
CONECT      N11    3 S08  C12  C13
CONECT      C12    4 N11  C31 H121 H122
CONECT      C13    3 N11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N03
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C30  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C30    4 C22  O31  C32  H30
CONECT      O31    2 C30  H31
CONECT      C32    4 C30  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C31    4 C06  C12 H311 H312
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C39  F44  F43  F42
CONECT      F44    1 C41
CONECT      F43    1 C41
CONECT      N03    3 C01  C17  H03
CONECT      F42    1 C41
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT      H03    1 N03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    CM8             80
HETNAM     CM8 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be
HETNAM   2 CM8 nzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5
HETNAM   3 CM8 -(ethylamino)benzamide
FORMUL      CM8    C31 H37 F3 N4 O4 S1

RESIDUE   CM9     51
CONECT      O1     1 C8
CONECT      C8     3 O1   C9   N3
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C9   C14 H151 H152
CONECT      N3     3 C8   C7   H3
CONECT      C7     4 N3   C16  C6   H7
CONECT      C16    4 C7   C17 H161 H162
CONECT      C17    4 C16  S   H171 H172
CONECT      S      2 C17  C18
CONECT      C18    4 S   H181 H182 H183
CONECT      C6     3 C7   O2   N2
CONECT      O2     1 C6
CONECT      N2     3 C6   C5   H2
CONECT      C5     3 N2   C1   C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   N1   HA
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C4   HB
CONECT      C4     3 C5   C3   H4
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HA     1 C2
CONECT      HB     1 C3
END   
HET    CM9             51
HETNAM     CM9 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YL
HETNAM   2 CM9 CARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
FORMUL      CM9    C18 H27 N3 O2 S1

RESIDUE   CMA     35
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      N      3 CA   C1   H
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HH21
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H      1 N
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT      HXT    1 OXT
END   
HET    CMA             35
HETNAM     CMA N2-(CARBOXYETHYL)-L-ARGININE
FORMUL      CMA    C9 H18 N4 O4

RESIDUE   CMB     54
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C26  C30
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C18  C24 H251
CONECT      C26    3 C14  C27  H26
CONECT      C27    3 C26  C28  CL1
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  CL2
CONECT      C30    3 C14  C29  H30
CONECT      C31    3 C24  N32  N53
CONECT      N32    2 C31  H32
CONECT      CL1    1 C27
CONECT      CL2    1 C29
CONECT      O45    1 C11
CONECT      N53    3 C31 H531 H532
CONECT      HC1    1 C1
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 N32
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT      HC2    1 C2
END   
HET    CMB             54
HETNAM     CMB 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-meth
HETNAM   2 CMB yl-1H-indole-2-carboxamide
FORMUL      CMB    C25 H22 Cl2 N4 O1

RESIDUE   CMC     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2  HO22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HO22    1 O22
END   
HET    CMC             90
HETNAM     CMC CARBOXYMETHYL COENZYME *A
FORMUL      CMC    C23 H38 N7 O18 P3 S1

RESIDUE   CMD     80
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C33  C53
CONECT      C33    4 N3'  C23  C73  H33
CONECT      C23    4 C33  O16 H231 H232
CONECT      O16    2 C23  C63
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      C73    2 C33  N73
CONECT      N73    1 C73
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H33    1 C33
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    CMD             80
HETNAM     CMD 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN
FORMUL      CMD    C32 H34 N2 O12

RESIDUE   CME     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   CZ   HE2  HE3
CONECT      CZ     4 CE   OH   HZ2  HZ3
CONECT      OH     2 CZ   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    CME             22
HETNAM     CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE
FORMUL      CME    C5 H11 N1 O3 S2

RESIDUE   CMF     63
CONECT      C24    4 C26  N2  H241 H242
CONECT      C26    4 C24  O4  H261 H262
CONECT      O4     2 C26  C27
CONECT      C27    4 O4   C25 H271 H272
CONECT      C25    4 C27  N2  H251 H252
CONECT      N2     3 C24  C25  C23
CONECT      C23    3 N2   O3   C22
CONECT      O3     1 C23
CONECT      C22    4 C23  N1  H221 H222
CONECT      N1     3 C22  C1   C9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C8   C4
CONECT      C8     3 C5   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C16  C9
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C19 H211 H212
CONECT      C19    4 C21  C18 H191 H192
CONECT      C18    4 C16  C19 H181 H182
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CMF             63
HETNAM     CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1
HETNAM   2 CMF H-INDOLE-6-CARBOXYLIC ACID
FORMUL      CMF    C27 H30 N2 O4

RESIDUE   CMG     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10  H92  H91
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N2     3 C2   H22  H21
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C10  C14 H152 H151
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
END   
HET    CMG             35
HETNAM     CMG 6-O-CYCLOHEXYLMETHYL GUANINE
FORMUL      CMG    C12 H17 N5 O1

RESIDUE   CMH     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      CM     4 HG   HM1  HM2  HM3
CONECT      HG     2 SG   CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    CMH             18
HETNAM     CMH S-(METHYLMERCURY)-L-CYSTEINE
FORMUL      CMH    C4 H9 Hg1 N1 O2 S1

RESIDUE   CMI     60
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C26  C30
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C18  C24  H25
CONECT      C26    3 C14  C27  H26
CONECT      C27    3 C26  C28  C33
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C37
CONECT      C30    3 C14  C29  H30
CONECT      C31    3 C24  N32  N53
CONECT      N32    3 C31 H321 H322
CONECT      C33    4 C27 H331 H332 H333
CONECT      C37    4 C29 H371 H372 H373
CONECT      O45    1 C11
CONECT      N53    2 C31  H53
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H53    1 N53
END   
HET    CMI             60
HETNAM     CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY
HETNAM   2 CMI LIC ACID 3,5-DIMETHYL-BENZYLAMIDE
FORMUL      CMI    C27 H28 N4 O1

RESIDUE   CMJ    131
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C43    4 C42  H43 H43A H43B
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C41    4 C42  C40  H41 H41A
CONECT      C40    4 C41  C39  H40 H40A
CONECT      C39    4 C40  C38  H39 H39A
CONECT      C38    4 C39  C37  H38 H38A
CONECT      C37    4 C38  C36  H37 H37A
CONECT      C36    4 C37  C35  H36 H36A
CONECT      C35    4 C36  C34  H35 H35A
CONECT      C34    4 C35  C33  H34 H34A
CONECT      C33    4 C34  C32  H33 H33A
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  C27  H28 H28A
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C19  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    CMJ            131
HETNAM     CMJ (20S)-20-methyldotetracontane
FORMUL      CMJ    C43 H88

RESIDUE   CMK     62
CONECT      N1C    3 C2C  C6C  C1'
CONECT      C2C    3 N1C  N3C  O2C
CONECT      N3C    2 C2C  C4C
CONECT      C4C    3 N3C  C5C  N4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 N1C  C5C  H6C
CONECT      O2C    1 C2C
CONECT      N4C    3 C4C H4C1 H4C2
CONECT      C1'    4 N1C  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HB
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O2
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O6     2 C2   C6
CONECT      C2     4 O6   O2   C3   C1
CONECT      O2     2 PA   C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 O6   C5   C7   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C1     3 C2   O1X  O1Y
CONECT      O1X    2 C1   H1X
CONECT      O1Y    1 C1
CONECT      O5     2 C5   HD
CONECT      C8     4 C7   O8  H8C1 H8C2
CONECT      O8     2 C8   H8
CONECT      O7     2 C7   HE
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H4C1    1 N4C
CONECT     H4C2    1 N4C
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1A    1 O1A
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1X    1 O1X
CONECT      HD     1 O5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H8     1 O8
CONECT      HE     1 O7
END   
HET    CMK             62
HETSYN     CMK CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
HETNAM     CMK CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO
HETNAM   2 CMK -PYRANOSONIC ACID
FORMUL      CMK    C17 H26 N3 O15 P1

RESIDUE   CML     26
CONECT      O5     1 C4
CONECT      C4     3 O5   O4   C3
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   SG   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      SG     2 C2   CB
CONECT      CB     4 SG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H1   HN2
CONECT      OXT    2 C    HXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H1     1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    CML             26
HETNAM     CML (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedio
HETNAM   2 CML ic acid
FORMUL      CML    C7 H11 N1 O6 S1

RESIDUE   CMM     76
CONECT      O13    1 C11
CONECT      C11    3 O13  O12  C10
CONECT      O12    2 C11  H12
CONECT      C10    3 C11  O14  C7
CONECT      O14    1 C10
CONECT      C7     3 C10  C8   C3
CONECT      C8     3 C7   N9   H8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   N9   C5
CONECT      N9     3 C8   C4   H9
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C15
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  C23
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C23  C25  N29  H24
CONECT      C25    3 C24  O26  O28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O28    1 C25
CONECT      N29    3 C24  C30  H29
CONECT      C30    3 N29  O38  C31
CONECT      O38    1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C37  H32
CONECT      C33    4 C32  N34 H331 H332
CONECT      C37    4 C32  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  N34 H351 H352
CONECT      N34    3 C33  C35  C39
CONECT      C39    3 N34  N41  N40
CONECT      N41    2 C39  H41
CONECT      N40    3 C39 H401 H402
CONECT      H12    1 O12
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H29    1 N29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H41    1 N41
CONECT     H401    1 N40
CONECT     H402    1 N40
END   
HET    CMM             76
HETNAM     CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4
HETNAM   2 CMM -[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC AC
HETNAM   3 CMM ID METHYL ESTER
FORMUL      CMM    C30 H35 N5 O6

RESIDUE   CMN     25
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H62  H61
CONECT      C7     3 C1   C5   H7
CONECT      N1     3 C1   H12  H11
CONECT      O2     2 C2  H2O1
CONECT      O3     2 C3  H3O1
CONECT      O4     2 C4  H4O1
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT     H2O1    1 O2
CONECT     H3O1    1 O3
CONECT     H4O1    1 O4
CONECT      H6     1 O6
END   
HET    CMN             25
HETNAM     CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1
HETNAM   2 CMN ,2,3-TRIOL
FORMUL      CMN    C7 H13 N1 O4

RESIDUE   CMO      2
CONECT      C      1 O
CONECT      O      1 C
END   
HET    CMO              2
HETNAM     CMO CARBON MONOXIDE
FORMUL      CMO    C1 O1

RESIDUE   CMP     34
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    CMP             34
HETSYN     CMP CYCLIC AMP; CAMP
HETNAM     CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE
FORMUL      CMP    C10 H12 N5 O6 P

RESIDUE   CMQ     63
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   N1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   C9   HN1
CONECT      C9     4 N1   C11  C10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C10    3 C9   O3   N2
CONECT      O3     1 C10
CONECT      N2     3 C10  C15  HN2
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O4   C24  H16
CONECT      O4     2 C16  HO4
CONECT      C24    4 C16 H241 H242 H243
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C21  O5   C22
CONECT      O5     2 C23  HO5
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C18  C22  H20
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      HO5    1 O5
CONECT      H22    1 C22
CONECT      H20    1 C20
END   
HET    CMQ             63
HETNAM     CMQ N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HY
HETNAM   2 CMQ DROXYBENZYL)PROPYL]-L-LEUCINAMIDE
FORMUL      CMQ    C24 H32 N2 O5

RESIDUE   CMR     36
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    CMR             36
HETNAM     CMR 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE
FORMUL      CMR    C10 H16 N3 O6 P1

RESIDUE   CMS     17
CONECT      C1     3 N1   N3   O3
CONECT      C2     4 N3   H21  H22  H23
CONECT      C3     4 C4   N3   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C1   C2   C3
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      O3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
END   
HET    CMS             17
HETNAM     CMS CARBAMOYL SARCOSINE
FORMUL      CMS    C4 H8 N2 O3

RESIDUE   CMT     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    C1
CONECT      C1     4 OXT  H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CMT             17
HETNAM     CMT O-METHYLCYSTEINE
FORMUL      CMT    C4 H9 N1 O2 S1

RESIDUE   CMU     27
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C15
CONECT      C3     3 C2   C4   N11
CONECT      C4     4 C3   N5  H4C1 H4C2
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 N5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 N5   C8   N10
CONECT      N10    2 C9   H10
CONECT      N11    3 C3   C12  HN1
CONECT      C12    3 N11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  HN2
CONECT      C15    3 C2   N14  O16
CONECT      O16    1 C15
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 N10
CONECT      HN1    1 N11
CONECT      HN2    1 N14
END   
HET    CMU             27
HETSYN     CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2
HETSYN   2 CMU ,4(1H,3H)-DIONE
HETNAM     CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL
FORMUL      CMU    C9 H11 Cl1 N4 O2

RESIDUE   CMV     63
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      C2     3 C12  O1   O2
CONECT      C6     4 C1   C12  C16  S1
CONECT      C12    4 C2   C6   N3   H12
CONECT      C13    4 C14  N3   S1   H13
CONECT      C14    4 C13  C15  N1   H14
CONECT      C15    3 C14  O4   H15
CONECT      C16    4 C6   H16 H16A H16B
CONECT      O1     2 C2   HO1
CONECT      O2     1 C2
CONECT      N3     3 C12  C13  HN3
CONECT      S1     2 C6   C13
CONECT      O4     1 C15
CONECT      N1     3 C14  CAL  HN1
CONECT      CAL    3 N1   OAV  CAM
CONECT      OAV    1 CAL
CONECT      CAM    4 CAL  CAW  NAN  HAM
CONECT      CAW    3 CAM  CBD  CBC
CONECT      CBD    3 CAW  CBG  HBD
CONECT      CBG    3 CBD  CBH  HBG
CONECT      CBH    3 CBG  CBF  HBH
CONECT      CBF    3 CBH  CBC  HBF
CONECT      CBC    3 CAW  CBF  HBC
CONECT      NAN    3 CAM  NAG HNAN
CONECT      NAG    3 NAN  CAE  CAQ
CONECT      CAE    3 NAG  OAS  CAI
CONECT      OAS    1 CAE
CONECT      CAQ    4 NAG  CAU  HAQ HAQA
CONECT      CAU    4 CAQ  NAO  HAU HAUA
CONECT      NAO    3 CAU  CAI  CBB
CONECT      CAI    3 CAE  NAO  OAT
CONECT      OAT    1 CAI
CONECT      CBB    4 NAO  CBE  HBB HBBA
CONECT      CBE    4 CBB  HBE HBEA HBEB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HAM    1 CAM
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBF    1 CBF
CONECT      HBC    1 CBC
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
END   
HET    CMV             63
HETNAM     CMV (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin
HETNAM   2 CMV -1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dime
HETNAM   3 CMV thyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      CMV    C22 H29 N5 O6 S1

RESIDUE   CMW     43
CONECT      O4     1 C6
CONECT      C6     3 O4   N2   O1
CONECT      N2     3 C6   C5   H2
CONECT      C5     3 N2   C4   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   HA
CONECT      C1     3 C5   C2   H1
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   N3  H91C H92C
CONECT      N3     3 C9   S    HB
CONECT      S      4 N3   O3   O2   C10
CONECT      O3     1 S
CONECT      O2     1 S
CONECT      C10    3 S    C16  C11
CONECT      C16    3 C10  C15  H16
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C15  C14  C12
CONECT      C14    4 C13 H141 H142 H143
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HB     1 N3
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H12    1 C12
END   
HET    CMW             43
HETNAM     CMW 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylc
HETNAM   2 CMW arbamate
FORMUL      CMW    C16 H19 N3 O4 S1

RESIDUE   CMX     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   HO2
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O22
END   
HET    CMX             89
HETNAM     CMX CARBOXYMETHYLDETHIA COENZYME *A
FORMUL      CMX    C23 H38 N7 O18 P3

RESIDUE   CMY     27
CONECT      O1Y    2 C1Y  H1Y
CONECT      C1Y    3 O1Y  N1Y  O1
CONECT      N1Y    3 C1Y  C2Y  H1
CONECT      C2Y    4 N1Y  C3Y H2Y1 H2Y2
CONECT      C3Y    4 C2Y  C4Y H3Y1 H3Y2
CONECT      C4Y    4 C3Y  C5Y H4Y1 H4Y2
CONECT      C5Y    4 C4Y  C6Y H5Y1 H5Y2
CONECT      C6Y    4 C5Y  C7Y H6Y1 H6Y2
CONECT      C7Y    4 C6Y  N2Y H7Y1 H7Y2
CONECT      N2Y    3 C7Y  H11  H12
CONECT      O1     1 C1Y
CONECT      H1Y    1 O1Y
CONECT      H1     1 N1Y
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT     H3Y1    1 C3Y
CONECT     H3Y2    1 C3Y
CONECT     H4Y1    1 C4Y
CONECT     H4Y2    1 C4Y
CONECT     H5Y1    1 C5Y
CONECT     H5Y2    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H7Y1    1 C7Y
CONECT     H7Y2    1 C7Y
CONECT      H11    1 N2Y
CONECT      H12    1 N2Y
END   
HET    CMY             27
HETNAM     CMY (6-AMINOHEXYL)CARBAMIC ACID
FORMUL      CMY    C7 H16 N2 O2

RESIDUE   CMZ     42
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   O8   C19
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    4 C10  N13 H121 H122
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 N13  C17 H181 H182
CONECT      C19    3 C2   C7   H19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
END   
HET    CMZ             42
HETSYN     CMZ (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
HETNAM     CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-o
HETNAM   2 CMZ l
FORMUL      CMZ    C15 H23 N1 O3

RESIDUE    CN      3
CONECT      C1     2 N1   H1
CONECT      N1     1 C1
CONECT      H1     1 C1
END   
HET    CN               3
HETNAM     CN  CYANIDE
FORMUL      CN     C1 H1 N1

RESIDUE   CN0     23
CONECT      C10    3 C05  O11  O12
CONECT      O01    2 C02  H11
CONECT      C02    4 O01  C03  C08  H21
CONECT      C03    4 C02  N04  H32  H31
CONECT      N04    3 C03  C05  H1
CONECT      C05    4 C10  N04  C06  H51
CONECT      C06    4 C05  O07  C08  H61
CONECT      O07    2 C06  H71
CONECT      C08    4 C02  C06  O09  H81
CONECT      O09    2 C08  H91
CONECT      O11    1 C10
CONECT      O12    2 C10  H2
CONECT      H11    1 O01
CONECT      H21    1 C02
CONECT      H32    1 C03
CONECT      H31    1 C03
CONECT      H1     1 N04
CONECT      H51    1 C05
CONECT      H61    1 C06
CONECT      H71    1 O07
CONECT      H81    1 C08
CONECT      H91    1 O09
CONECT      H2     1 O12
END   
HET    CN0             23
HETNAM     CN0 (2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidin
HETNAM   2 CN0 e-2-carboxylic acid
FORMUL      CN0    C6 H11 N1 O5

RESIDUE   CN1     24
CONECT      FE2    4 O23  O2A  O2B  O2U
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  O23
CONECT      O23    3 FE2  FE3  O3U
CONECT      O13    2 FE1  FE3
CONECT      O12    2 FE1  H12
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O1U    2 FE1  H1U
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      O2U    2 FE2  H2U
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H12    1 O12
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H1U    1 O1U
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
CONECT      H2U    1 O2U
END   
HET    CN1             24
HETNAM     CN1 OXO-IRON CLUSTER 2
FORMUL      CN1    Fe3 H9 O12

RESIDUE   CN2     55
CONECT      O4     1 C12
CONECT      C12    3 O4   C13  N1
CONECT      C13    4 C12  S1  H131 H132
CONECT      S1     2 C13  HS1
CONECT      N1     3 C12  C11  HN1
CONECT      C11    4 N1   C14  C10  H11
CONECT      C14    3 C11  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     3 C9   C7   C22
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C3   O3
CONECT      C3     3 C5   C1   O2
CONECT      C1     3 C3   O1   C22
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   H21  H22  H23
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H61  H62  H63
CONECT      C22    3 C8   C1   C21
CONECT      C21    3 C14  C22  C20
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C16  O6
CONECT      C16    3 C15  C17  O5
CONECT      O5     1 C16
CONECT      O6     2 C17  C18
CONECT      C18    4 O6  H181 H182 H183
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HS1    1 S1
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CN2             55
HETNAM     CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRA
HETNAM   2 CN2 HYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
FORMUL      CN2    C22 H25 N1 O6 S1

RESIDUE   CN3    123
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    2 P   HO12
CONECT      O13    2 P    CC
CONECT      O14    1 P
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32  H67
CONECT      C33    4 C32  H33 H33A  H68
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      P'     4 O1'  O2'  O3'  O4'
CONECT      O1'    2 P'   C1'
CONECT      O2'    1 P'
CONECT      O3'    2 P'   CA
CONECT      O4'    2 P'  HO4'
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  O51  H2'
CONECT      C3'    4 C2'  O41  H3' H3'A
CONECT      O41    2 C3'  C41
CONECT      O42    1 C41
CONECT      C41    3 O41  O42  C42
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C4A  H49 H49A
CONECT      C4A    4 C49  C4B  H4A H4AA
CONECT      C4B    4 C4A  H4B H4BA H4BB
CONECT      O51    2 C2'  C51
CONECT      O52    1 C51
CONECT      C51    3 O51  O52  C52
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  C55  H54 H54A
CONECT      C55    4 C54  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    4 C56  C58  H57 H57A
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    4 C58  H59 H59A H59B
CONECT      CA     4 O3'  CB   HA   HAA
CONECT      CB     4 CA   OA   CC   HB
CONECT      OA     2 CB   HOA
CONECT      CC     4 O13  CB   HC   HCA
xxCONECT     HO12    1 O12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
xxCONECT     HO4'    1 O4'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT     H4BB    1 C4B
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HOA    1 OA
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      H67    1 C32
CONECT      H68    1 C33
END   
HET    CN3            123
HETSYN     CN3 CARDIOLIPIN
HETNAM     CN3 (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-
HETNAM   2 CN3 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p
HETNAM   3 CN3 entaoxa-5,11-diphosphanonadec-1-yl undecanoate
FORMUL      CN3    C36 H68 O17 P2

RESIDUE   CN4     72
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   C7   N1   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C7     4 C3   C8   H6   H7
CONECT      C9     3 C10  C14  C8
CONECT      C10    3 C9   C11  F2
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C15    3 N2   O2   C16
CONECT      C18    3 C17  C23  C19
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  F
CONECT      C22    3 C21  C23  H12
CONECT      F2     1 C10
CONECT      C14    3 C9   C13  N2
CONECT      N2     3 C15  C14  H13
CONECT      O2     1 C15
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C18  C16  C24  H16
CONECT      C24    3 C17  C29  C25
CONECT      C29    3 C24  C28  H17
CONECT      C28    3 C29  C27  H18
CONECT      C27    3 C28  F1   C26
CONECT      F1     1 C27
CONECT      C26    3 C27  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C23    3 C18  C22  H21
CONECT      F      1 C21
CONECT      C19    3 C18  C20  H22
CONECT      C8     4 C7   C9   H23  H24
CONECT      N      3 C2   C1   H25
CONECT      N1     3 C3   C    S
CONECT      C      4 N1   C1   H27  H28
CONECT      S      4 N1   O    O1   C4
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C4     4 C5   S    H29  H30
CONECT      C6     4 C5   C1   H31  H32
CONECT      C1     4 N    C    C6   H33
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 N2
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C29
CONECT      H18    1 C28
CONECT      H19    1 C26
CONECT      H20    1 C25
CONECT      H21    1 C23
CONECT      H22    1 C19
CONECT      H23    1 C8
CONECT      H24    1 C8
CONECT      H25    1 N
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C1
END   
HET    CN4             72
HETNAM     CN4 N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabic
HETNAM   2 CN4 yclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-
HETNAM   3 CN4 fluorophenyl)propanamide
FORMUL      CN4    C30 H32 F3 N3 O3 S1

RESIDUE   CN5     93
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    2 P   HO12
CONECT      O13    2 P    CC
CONECT      O14    1 P
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  C3D  H3C H3CA
CONECT      C3D    4 C3C  C3E  H3D H3DA
CONECT      C3E    4 C3D  C3F  H3E H3EA
CONECT      C3F    4 C3E  H3F H3FA H3FB
CONECT      P'     4 O1'  O2'  O3'  O4'
CONECT      O1'    2 P'   C1'
CONECT      O2'    1 P'
CONECT      O3'    2 P'   CA
CONECT      O4'    2 P'  HO4'
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O41  H3' H3'A
CONECT      O41    2 C3'  C41
CONECT      O42    1 C41
CONECT      C41    3 O41  O42  C42
CONECT      C42    4 C41  H42 H42A H42B
CONECT      CA     4 O3'  CB   HA   HAA
CONECT      CB     4 CA   OA   CC   HB
CONECT      OA     2 CB   HOA
CONECT      CC     4 O13  CB   HC   HCA
xxCONECT     HO12    1 O12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT      H3F    1 C3F
CONECT     H3FA    1 C3F
CONECT     H3FB    1 C3F
xxCONECT     HO4'    1 O4'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HOA    1 OA
CONECT      HC     1 CC
CONECT      HCA    1 CC
END   
HET    CN5             93
HETSYN     CN5 CARDIOLIPIN
HETNAM     CN5 (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,1
HETNAM   2 CN5 2,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
FORMUL      CN5    C26 H52 O13 P2

RESIDUE   CN6    108
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    CC
CONECT      O14    2 P   HO14
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32  H57
CONECT      C33    4 C32  H33 H33A  H58
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      P'     4 O1'  O2'  O3'  O4'
CONECT      O1'    2 P'   C1'
CONECT      O2'    2 P'  HO2'
CONECT      O3'    2 P'   CA
CONECT      O4'    1 P'
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  O51  H2'
CONECT      C3'    4 C2'  O41  H3' H3'A
CONECT      O41    2 C3'  C41
CONECT      O42    1 C41
CONECT      C41    3 O41  O42  C42
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C4A  H49 H49A
CONECT      C4A    4 C49  C4B  H4A H4AA
CONECT      C4B    4 C4A  H4B H4BA H4BB
CONECT      O51    2 C2'  C51
CONECT      O52    1 C51
CONECT      C51    3 O51  O52  C52
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  H54 H54A H54B
CONECT      CA     4 O3'  CB   HA   HAA
CONECT      CB     4 CA   OA   CC   HB
CONECT      OA     2 CB   HOA
CONECT      CC     4 O13  CB   HC   HCA
xxCONECT     HO14    1 O14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
xxCONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT     H4BB    1 C4B
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HOA    1 OA
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      H57    1 C32
CONECT      H58    1 C33
END   
HET    CN6            108
HETNAM     CN6 (2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-
HETNAM   2 CN6 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p
HETNAM   3 CN6 entaoxa-5,11-diphosphanonadec-1-yl undecanoate
FORMUL      CN6    C31 H58 O17 P2

RESIDUE   CN7     77
CONECT      C4     3 C13  C3   H1
CONECT      C5     3 C9   C12  H2
CONECT      C6     3 C10  C14  H3
CONECT      C7     3 C15  C1   H4
CONECT      C8     3 C2   C16  H5
CONECT      C10    3 C6   C15  H6
CONECT      C13    3 C4   C20  H7
CONECT      C15    3 C7   C10  C16
CONECT      C17    3 C21  C22  C9
CONECT      C20    3 C13  C18  C30
CONECT      C21    3 C17  C24  C31
CONECT      C22    3 C17  C19  N36
CONECT      C24    3 C21  C25  N36
CONECT      C26    4 C28  N37  H8   H9
CONECT      C28    4 C26  O39  H10  H11
CONECT      C1     3 C7   C2   H12
CONECT      C2     3 C8   C1   H13
CONECT      C3     3 C4   C11  H14
CONECT      C9     3 C5   C17  H15
CONECT      C11    3 C3   C18  H16
CONECT      C12    3 C5   C19  H17
CONECT      C14    3 C6   C23  H18
CONECT      C16    3 C8   C15  C23
CONECT      C18    3 C20  C11  C19
CONECT      C19    3 C22  C12  C18
CONECT      C23    3 C14  C16  O41
CONECT      C25    3 C24  O38  O40
CONECT      C27    4 C29  N37  H19  H20
CONECT      C29    4 C27  O39  H21  H22
CONECT      C30    4 C20  H23  H24  H25
CONECT      C31    4 C21  C32  H26  H27
CONECT      C32    4 C31  C35  H28  H29
CONECT      C33    4 C34  N36  H30  H31
CONECT      C34    4 C33  N37  H32  H33
CONECT      C35    4 C32  O41  H34  H35
CONECT      N36    3 C22  C24  C33
CONECT      N37    3 C26  C27  C34
CONECT      O38    1 C25
CONECT      O39    2 C28  C29
CONECT      O40    2 C25  H37
CONECT      O41    2 C23  C35
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H37    1 O40
END   
HET    CN7             77
HETNAM     CN7 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(n
HETNAM   2 CN7 aphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
FORMUL      CN7    C35 H36 N2 O4

RESIDUE   CN8     66
CONECT      O5     1 C29
CONECT      C29    3 O5   N8   C27
CONECT      N8     3 C29  C30  H8
CONECT      C30    4 N8   C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C27    4 C29  N7   C28  H27
CONECT      N7     3 C27  C26  H7
CONECT      C26    4 N7   C25 H261 H262
CONECT      C28    4 C27  C25 H281 H282
CONECT      C25    4 C26  C28  N6   H25
CONECT      N6     3 C25  C16  H6
CONECT      C16    3 N6   O4   C15
CONECT      O4     1 C16
CONECT      C15    4 C16  N5   C14  H15
CONECT      N5     3 C15  C17  H5
CONECT      C17    4 N5  H171 H172 H173
CONECT      C14    4 C15  C12 H141 H142
CONECT      C12    3 C14  N4   C13
CONECT      N4     2 C12  N3
CONECT      N3     2 N4   N2
CONECT      C13    3 C12  N2   H13
CONECT      N2     3 N3   C13  C11
CONECT      C11    4 N2   C10 H111 H112
CONECT      C10    4 C11  N1  H101 H102
CONECT      N1     3 C10  C9   H1
CONECT      C9     3 N1   O1   C4
CONECT      O1     1 C9
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S1   C6
CONECT      S1     2 C1   HB
CONECT      C6     3 C1   C5   HC
CONECT      C5     3 C4   C6   HA
CONECT      H8     1 N8
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H7     1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H25    1 C25
CONECT      H6     1 N6
CONECT      H15    1 C15
CONECT      H5     1 N5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      HA     1 C5
CONECT      H2     1 C2
CONECT      HB     1 S1
CONECT      HC     1 C6
END   
HET    CN8             66
HETNAM     CN8 (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)a
HETNAM   2 CN8 mino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-pr
HETNAM   3 CN8 olinamide
FORMUL      CN8    C22 H32 N8 O3 S1

RESIDUE   CN9     24
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C07  N03
CONECT      C04    3 C05  N03  H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C02  C06  N08
CONECT      C09    3 C10  C14  N08
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  C06  C09
CONECT      N03    2 C02  C04
CONECT      N08    3 C07  C09  H10
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N08
END   
HET    CN9             24
HETSYN     CN9 harmane
HETNAM     CN9 1-methyl-9H-pyrido[3,4-b]indole
FORMUL      CN9    C12 H10 N2

RESIDUE   CNA     74
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   H1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  H8
CONECT      C1B    4 O4B  C2B  N9A  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H11  H12
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H13
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   H14
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      C4D    4 C5D  C4'  C3D  H17
CONECT      C4'    4 C4D  C1D  H18  H19
CONECT      C3D    4 C4D  O3D  C2D  H20
CONECT      O3D    2 C3D  H21
CONECT      C2D    4 C3D  O2D  C1D  H22
CONECT      O2D    2 C2D  H23
CONECT      C1D    4 C4'  C2D  N1N  H24
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H25
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N  H26  H27
CONECT      C4N    3 C3N  C5N  H28
CONECT      C5N    3 C4N  C6N  H29
CONECT      C6N    3 N1N  C5N  H30
xxCONECT      H1     1 O1A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 O2B
CONECT      H9     1 C1B
CONECT      H10    1 C8A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C2A
xxCONECT      H14    1 O2N
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C4D
CONECT      H18    1 C4'
CONECT      H19    1 C4'
CONECT      H20    1 C3D
CONECT      H21    1 O3D
CONECT      H22    1 C2D
CONECT      H23    1 O2D
CONECT      H24    1 C1D
CONECT      H25    1 C2N
CONECT      H26    1 N7N
CONECT      H27    1 N7N
CONECT      H28    1 C4N
CONECT      H29    1 C5N
CONECT      H30    1 C6N
END   
HET    CNA             74
HETNAM     CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      CNA    C22 H30 N7 O13 P2 1+

RESIDUE   CNB     22
CONECT      FE1    4 O13  O12  O1A  O1B
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  H3U
CONECT      O23    2 FE2  FE3
CONECT      O13    2 FE1  FE3
CONECT      O12    2 FE1  FE2
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      O2U    2 FE2  H2U
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H3U    1 O3U
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
CONECT      H2U    1 O2U
END   
HET    CNB             22
HETNAM     CNB OXO-IRON CLUSTER 1
FORMUL      CNB    Fe3 H8 O11

RESIDUE   CNC    182
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18  H1
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      N1A    1 C1A
CONECT      C1A    2 CO   N1A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT      H1     1 C19
END   
HET    CNC            182
HETNAM     CNC CYANOCOBALAMIN
FORMUL      CNC    C63 H89 Co1 N14 O14 P1 2+

RESIDUE   CND     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C1N  H1D
CONECT      C1N    3 C1D  C2N  C6N
CONECT      C2N    3 C1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  N5N  H4N
CONECT      N5N    3 C4N  C6N  H5N
CONECT      C6N    3 C1N  N5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 N5N
CONECT      H6N    1 C6N
END   
HET    CND             71
HETNAM     CND 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      CND    C21 H27 N7 O14 P2

RESIDUE   CNE     80
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  C20  O8
CONECT      C20    3 C25  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C24  C22  H23
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O7   O6
CONECT      O7     2 C28  C29
CONECT      O6     1 C28
CONECT      C29    4 O7  H291 H292 H293
CONECT      O8     2 C25  C30
CONECT      C30    4 O8   C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  N2   O5
CONECT      N2     3 C18  C14  HN2
CONECT      O5     1 C18
CONECT      C14    4 N2   C13  C15  H14
CONECT      C13    3 C14  O4   N1
CONECT      C15    4 C14  C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      O4     1 C13
CONECT      N1     3 C13  C10  HN1
CONECT      C10    4 N1   C9   C11  H10
CONECT      C9     3 C10  C8   O1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     2 C12  HO2
CONECT      O3     1 C12
CONECT      C8     4 C9   S1   H81  H82
CONECT      O1     1 C9
CONECT      S1     2 C8   C7
CONECT      C7     4 S1   C6   H71  H72
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   CL1
CONECT      F1     1 C5
CONECT      CL1    1 C1
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    CNE             80
HETNAM     CNE (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ET
HETNAM   2 CNE HOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-
HETNAM   3 CNE D-VALYL]AMINO}-4-OXOPENTANOIC ACID
FORMUL      CNE    C31 H36 Cl1 F1 N2 O8 S1

RESIDUE   CNF     24
CONECT      OU     3 FE1  FE2  FE3
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  H3U
CONECT      O23    2 FE2  FE3
CONECT      O13    2 FE3  H13
CONECT      O12    2 FE1  FE2
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O1U    2 FE1  H1U
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H3U    1 O3U
CONECT      H13    1 O13
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H1U    1 O1U
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
END   
HET    CNF             24
HETNAM     CNF OXO-IRON CLUSTER 3
FORMUL      CNF    Fe3 H9 O12

RESIDUE   CNG     32
CONECT      C14    3 O32  C5   OXT
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C42  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C46  C44  H45 H45A
CONECT      C44    4 C45  C43  H44 H44A
CONECT      C43    4 C44  C42  H43 H43A
CONECT      C42    4 C49  C43  H42 H42A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    CNG             32
HETNAM     CNG N-cyclooctylglycine
FORMUL      CNG    C10 H19 N1 O2

RESIDUE   CNH     13
CONECT      C1     4 C2   C3   C4   O6
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      C3     4 C1  HC31 HC32 HC33
CONECT      C4     2 C1   N5
CONECT      O6     2 C1   HO6
CONECT      N5     1 C4
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HO6    1 O6
END   
HET    CNH             13
HETSYN     CNH ACETONE CYANOHYDRIN
HETNAM     CNH 2-HYDROXY-2-METHYLPROPANENITRILE
FORMUL      CNH    C4 H7 N1 O1

RESIDUE   CNI     19
CONECT      C1     3 C2   O1   N1
CONECT      C2     3 C1   O2   N2
CONECT      C3     3 C4   C5   N1
CONECT      C4     3 C3   C6   N2
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C7   C
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     2 C2   C4
CONECT      N1     2 C1   C3
CONECT      C7     3 C5   C8   N3
CONECT      N3     3 C7   O3   O5
CONECT      O3     1 N3
CONECT      O5     1 N3
CONECT      C      2 C8   N17
CONECT      N17    1 C
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CNI             19
HETNAM     CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
FORMUL      CNI    C9 H2 N4 O4

RESIDUE   CNK     45
CONECT      O5'    2 C5'  C1'
CONECT      C5'    4 O5'  C4'  C6'  H1
CONECT      C4'    4 C5'  C3'  O4'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      C2'    4 C3'  C1'  O2'  H4
CONECT      C1'    4 O5'  C2'  C1   H5
CONECT      C1     3 C1'  N5   N2
CONECT      O2'    2 C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      O4'    2 C4'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      N5     3 C1   C4   H12
CONECT      C4     3 N5   N3   C6
CONECT      N3     2 C4   N2
CONECT      N2     2 C1   N3
CONECT      C6     3 C4   C11  C7
CONECT      C11    3 C6   C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C9   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C15    3 C8   C14  H16
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C7   C13  H19
CONECT      H1     1 C5'
CONECT      H2     1 C4'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 O2'
CONECT      H7     1 O3'
CONECT      H8     1 O4'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H12    1 N5
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
END   
HET    CNK             45
HETNAM     CNK (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-
HETNAM   2 CNK naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-tr
HETNAM   3 CNK iol
FORMUL      CNK    C18 H19 N3 O5

RESIDUE   CNL     29
CONECT      C1     4 C2   C6   C7   O
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   H71  H72  H73
CONECT      C8     4 C4   C9   C10  O
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      O      2 C1   C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CNL             29
HETSYN     CNL 1,8-CINEOLE
HETNAM     CNL 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE
FORMUL      CNL    C10 H18 O1

RESIDUE   CNM      9
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   HN1  HN2
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CNM              9
HETNAM     CNM ACETAMIDE
FORMUL      CNM    C2 H5 N1 O1

RESIDUE   CNN      5
CONECT      N1     3 C   HN11 HN12
CONECT      C      2 N1   N2
CONECT      N2     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CNN              5
HETNAM     CNN CYANAMIDE
FORMUL      CNN    C1 H2 N2

RESIDUE   CNO     72
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   C6   O7
CONECT      C5     4 C4  HC51 HC52 H53C
CONECT      C6     4 C4  HC61 HC62 HC63
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C13 H10C
CONECT      C11    3 C8   C12 H11C
CONECT      C12    3 C11  C13 H12C
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H17N
CONECT      C18    3 N17  C19  C20
CONECT      C19    3 C18  C23 H19C
CONECT      C20    3 C18  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C21  C23 H22C
CONECT      C23    3 C19  C22  N24
CONECT      N24    3 C23  C25 H24N
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30 H29C
CONECT      C30    3 C29  C33 H30C
CONECT      C31    3 C28  C32 H31C
CONECT      C32    3 C31  C33 H32C
CONECT      C33    3 C30  C32  O34
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C35  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38 H40O
CONECT      HO2    1 O2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     H53C    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H12C    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H17N    1 N17
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H22C    1 C22
CONECT     H24N    1 N24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H29C    1 C29
CONECT     H30C    1 C30
CONECT     H31C    1 C31
CONECT     H32C    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H40O    1 O40
END   
HET    CNO             72
HETNAM     CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETY
HETNAM   2 CNO LAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROP
HETNAM   3 CNO IONIC ACID
FORMUL      CNO    C30 H32 N2 O8

RESIDUE   CNP     46
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   C12  C3   O6
CONECT      C12    4 C2   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT     HO1B    1 O1B
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
END   
HET    CNP             46
HETSYN     CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID
HETNAM     CNP 2-propenyl-N-acetyl-neuraminic acid
FORMUL      CNP    C14 H23 N1 O8

RESIDUE   CNQ     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   N10  C14
CONECT      N10    2 C4   C9
CONECT      C11    3 C5   N12  O13
CONECT      N12    3 C11 H121 H122
CONECT      O13    1 C11
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18 CL24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT     CL24    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    CNQ             30
HETSYN     CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
HETNAM     CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE
FORMUL      CNQ    C15 H10 Cl1 N3 O1

RESIDUE   CNR     11
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   CL   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      CL     1 C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HO1B    1 O1B
END   
HET    CNR             11
HETSYN     CNR 2-MONOCHLOROPRAPANATE
HETNAM     CNR (2S)-2-CHLOROPROPANOIC ACID
FORMUL      CNR    C3 H5 Cl1 O2

RESIDUE   CNS     74
CONECT      C24    4 C23 H241 H242 H243
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  O2   H91  H92
CONECT      O2     2 C9   C8
CONECT      C8     3 O2   C7   O1
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      O1     1 C8
CONECT      C3     4 C4   C2   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C6   C4   H51  H52
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CNS             74
HETNAM     CNS HEXADECYL OCTANOATE
FORMUL      CNS    C24 H48 O2

RESIDUE   CNT     27
CONECT      N      3 CM   CA   H
CONECT      CM     4 N   HMC1 HMC2 HMC3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD2  CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CL   CZ
CONECT      CL     1 CE2
CONECT      CZ     3 CE2  OH   CD1
CONECT      OH     2 CZ   HH
CONECT      CD1    3 CZ   CE1  HD1
CONECT      CE1    3 CG   CD1  HE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    CNT             27
HETSYN     CNT N-METHYL-3-CHLORO-TYROSINE
HETNAM     CNT N-METHYL-META-CHLORO-TYROSINE
FORMUL      CNT    C10 H12 Cl1 N1 O3

RESIDUE   CNU     35
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C52
CONECT      C52    2 C5   N53
CONECT      N53    1 C52
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    CNU             35
HETSYN     CNU 5-cyano-UMP; 5-cyanouridine 5'-(dihydrogen phosphate)
HETNAM     CNU 5-CYANO-URIDINE-5'-MONOPHOSPHATE
FORMUL      CNU    C10 H12 N3 O9 P1

RESIDUE   CNV      9
CONECT      NAB    1 CAC
CONECT      CAC    2 NAB  CAD
CONECT      CAD    4 CAC  CAA  HAD  HXT
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HXT    1 CAD
END   
HET    CNV              9
HETNAM     CNV propanenitrile
FORMUL      CNV    C3 H5 N1

RESIDUE   CNW     35
CONECT      NAX    3 CBC HAX1 HAX2
CONECT      CBC    3 NAX  OAD  CBF
CONECT      OAD    1 CBC
CONECT      CBF    3 CBC  CAQ  CBG
CONECT      CAQ    3 CBF  CBH  HAQ
CONECT      CBG    3 CBF  OAE  OBB
CONECT      OAE    1 CBG
CONECT      OBB    2 CBG  CBI
CONECT      CBI    3 OBB  CAP  CBH
CONECT      CAP    3 CBI  CBE  HAP
CONECT      CBH    3 CAQ  CBI  CAN
CONECT      CAN    3 CBH  CAM  HAN
CONECT      CAM    3 CAN  CBE  HAM
CONECT      CBE    3 CAP  CAM  NBP
CONECT      NBP    3 CBE  CAS  CAR
CONECT      CAS    4 NBP  CAB HAS1 HAS2
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAR    4 NBP  CAA HAR1 HAR2
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT     HAX1    1 NAX
CONECT     HAX2    1 NAX
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    CNW             35
HETNAM     CNW 7-diethylamino-2-oxo-chromene-3-carboxamide
FORMUL      CNW    C14 H16 N2 O3

RESIDUE   CNX     21
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    CNX             21
HETSYN     CNX 1-cyanohexane
HETNAM     CNX heptanenitrile
FORMUL      CNX    C7 H13 N1

RESIDUE   CNY     85
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21  C53  H1
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H2
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H3
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H4
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H5
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 N21  C43 H531 H532
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H6
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H7
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 H21A  H22
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H1     1 N21
CONECT      H31    1 C31
CONECT      H2     1 O31
CONECT      H41    1 C41
CONECT      H3     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H4     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H5     1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H6     1 O34
CONECT      H44    1 C44
CONECT      H7     1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H21A    1 N64
CONECT      H22    1 N64
END   
HET    CNY             85
HETSYN     CNY CYCLIC NEOMYCIN
HETNAM     CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXA
HETNAM   2 CNY DECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZ
HETNAM   3 CNY ACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSID
HETNAM   4 CNY E
FORMUL      CNY    C23 H44 N6 O12

RESIDUE   CNZ     63
CONECT      N1     4 CA1 H12N H11N  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H4
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG12 HG11
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      O12    1 C1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB22 HB21
CONECT      SG2    2 CB2  C13
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CE4    3 CZ4  CD4  HE4
CONECT      CD4    3 CE4  CG4  HD4
CONECT      CG4    3 CD4  CB4  HG4
CONECT      CB4    3 CG4  CH4  HB4
CONECT      CH4    3 CZ4  CB4  CH5
CONECT      CH5    3 CH4  CB5  CZ5
CONECT      CB5    3 CH5  CG5  HB5
CONECT      CG5    3 CB5  CD5  HG5
CONECT      CD5    3 CG5  CE5  C14
CONECT      CE5    3 CD5  CZ5  HE5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      O5     1 C14
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      C13    4 SG2  C14 H132 H131
CONECT      O31    1 C3
CONECT      C14    3 CD5  O5   C13
CONECT      O32    2 C3   H5
CONECT     H12N    1 N1
CONECT     H11N    1 N1
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      H4     1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG12    1 CG1
CONECT     HG11    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB21    1 CB2
CONECT      HZ4    1 CZ4
CONECT      HE4    1 CE4
CONECT      HD4    1 CD4
CONECT      HG4    1 CG4
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HG5    1 CG5
CONECT      HE5    1 CE5
CONECT      HZ5    1 CZ5
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H5     1 O32
END   
HET    CNZ             63
HETNAM     CNZ L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cyste
HETNAM   2 CNZ inylglycine
FORMUL      CNZ    C24 H28 N3 O7 S1 1+

RESIDUE    CO      1
END   
HET    CO               1
HETNAM     CO  COBALT (II) ION
FORMUL      CO     Co1 2+

RESIDUE   CO0     35
CONECT      C4     3 C3   N6   O5
CONECT      C7     3 C8   C15  N6
CONECT      C8     3 C7   C9   H1
CONECT      C10    3 C9   C11  H2
CONECT      C13    3 C14  C12  H3
CONECT      C15    3 C7   O16  N17
CONECT      C20    3 C19  C1   H4
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H8
CONECT      C18    3 N17  C3   C19
CONECT      C3     3 C4   C18  C2
CONECT      C19    3 C20  C18  H9
CONECT      C1     3 C20  C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      N6     3 C4   C7   C23
CONECT      C23    4 N6   H14  H12  H13
CONECT      O5     1 C4
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C13  C9   H15
CONECT      C12    3 C13  C11  H17
CONECT      C11    3 C10  C12  H16
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H8     1 N17
CONECT      H9     1 C19
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H14    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H15    1 C14
CONECT      H17    1 C12
CONECT      H16    1 C11
END   
HET    CO0             35
HETNAM     CO0 (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzod
HETNAM   2 CO0 iazepine-2,5-dione
FORMUL      CO0    C17 H14 N2 O2

RESIDUE   CO1     73
CONECT      O24    2 C22  H24
CONECT      C22    4 O24  C18  C19  H22
CONECT      C18    4 C22  C14 H181 H182
CONECT      C14    3 C18  C9   C7
CONECT      C9     3 C14  C4   H9
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     4 C4   C3   C2   H1
CONECT      C3     4 C1   C8   C7   H3
CONECT      C8     4 C3   C11  H81  H82
CONECT      C11    4 C8   C5  H111 H112
CONECT      C5     4 C11  C12  C10  C2
CONECT      C12    4 C5  H121 H122 H123
CONECT      C10    4 C5   C13  C17  H10
CONECT      C13    4 C10  C6  H131 H132
CONECT      C6     4 C13  C2   H61  H62
CONECT      C2     4 C1   C5   C6   H2
CONECT      C17    4 C10  C21  C20  H17
CONECT      C21    4 C17 H211 H212 H213
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  C25 H231 H232
CONECT      C25    4 C23  O27  C26  H25
CONECT      O27    2 C25  C26
CONECT      C26    4 C25  O27  C28  C29
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    4 C26 H291 H292 H293
CONECT      C7     4 C14  C3   C16  C15
CONECT      C16    4 C7  H161 H162 H163
CONECT      C15    4 C7   C19 H151 H152
CONECT      C19    4 C22  C15 H191 H192
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H9     1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CO1             73
HETSYN     CO1 24,25(S)-EPOXYCHOLESTEROL
HETNAM     CO1 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DI
HETNAM   2 CO1 METHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYD
HETNAM   3 CO1 RO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL
FORMUL      CO1    C27 H44 O2

RESIDUE   CO2      3
CONECT      C      2 O1   O2
CONECT      O1     1 C
CONECT      O2     1 C
END   
HET    CO2              3
HETNAM     CO2 CARBON DIOXIDE
FORMUL      CO2    C1 O2

RESIDUE   CO3      4
CONECT      C      3 O1   O2   O3
CONECT      O1     1 C
CONECT      O2     1 C
CONECT      O3     1 C
END   
HET    CO3              4
HETNAM     CO3 CARBONATE ION
FORMUL      CO3    C1 O3 2-

RESIDUE   CO4     52
CONECT      N2'    3 C2D H2'1 H2'2
CONECT      C2D    3 N2'  N3'  N1'
CONECT      N3'    2 C2D  C4D
CONECT      C4D    3 N3'  N4'  C4A
CONECT      N4'    3 C4D H4'1 H4'2
CONECT      C4A    3 C4D  C5D  C8A
CONECT      C5D    3 C4A  C6D  C51
CONECT      C6D    3 C5D  C7'  C8'
CONECT      C7'    3 C6D  N8'  H7'
CONECT      N8'    2 C7'  C8A
CONECT      C8A    3 C4A  N8'  N1'
CONECT      N1'    2 C2D  C8A
CONECT      C8'    4 C6D  N9' H8'1 H8'2
CONECT      N9'    3 C8'  C1'  C9'
CONECT      C1'    3 N9'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O5'  C4'
CONECT      O5'    2 C5'  C5B
CONECT      C5B    4 O5' H5B1 H5B2 H5B3
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  C4B
CONECT      C4B    4 O4' H4B1 H4B2 H4B3
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    2 C3'  C3B
CONECT      C3B    4 O3' H3B1 H3B2 H3B3
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C9'    4 N9' H9'1 H9'2 H9'3
CONECT      C51    4 C5D H511 H512 H513
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H7'    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      H6'    1 C6'
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT      H2'    1 C2'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    CO4             52
HETNAM     CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILI
HETNAM   2 CO4 NO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      CO4    C19 H24 N6 O3

RESIDUE   CO5     16
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT      O4     3 CO  HO41 HO42
CONECT      O5     3 CO  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    CO5             16
HETNAM     CO5 COBALT ION,5 WATERS COORDINATED
FORMUL      CO5    Co1 H10 O5 3+

RESIDUE   CO6     95
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      O1     1 C1
CONECT      C1     3 S1P  O1   C3
CONECT      C2     4 C3   H11  H12  H13
CONECT      C3     4 C1   C2   C4   H4
CONECT      C4     4 C3   H41  H42  H43
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H1     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H4     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    CO6             95
HETSYN     CO6 IB-CO6
HETNAM     CO6 ISOBUTYRYL-COENZYME A
FORMUL      CO6    C25 H42 N7 O17 P3 S1

RESIDUE   CO7     93
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1
CONECT      C2     3 C1   C3   HA2
CONECT      C3     3 C2   C4   HA3
CONECT      C4     4 C3   HA4 HA4A HA4B
CONECT      S1     2 C1   C5
CONECT      C5     4 S1   C6   HP1 HP1A
CONECT      C6     4 C5   N1   HP2 HP2A
CONECT      N1     3 C6   C7   H39
CONECT      C7     3 N1   O2   C8
CONECT      O2     1 C7
CONECT      C8     4 C7   C9   HP4 HP4A
CONECT      C9     4 C8   N2   HP5 HP5A
CONECT      N2     3 C9   C10  H40
CONECT      C10    3 N2   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C10  O4   C12  HP7
CONECT      O4     2 C11 HOP3
CONECT      C12    4 C11  C13  C14  C15
CONECT      C13    4 C12  HP8 HP8A HP8B
CONECT      C14    4 C12  HP9 HP9A HP9B
CONECT      C15    4 C12  O5   HPB HPBA
CONECT      O5     2 C15  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1  HO22
CONECT      O8     2 P1   P2
CONECT      P2     4 O8   O9   O10  O11
CONECT      O9     1 P2
CONECT      O10    2 P2  HO12
CONECT      O11    2 P2   C16
CONECT      C16    4 O11  C17  H5' H5'A
CONECT      C17    4 C16  C18  O17  H4'
CONECT      C18    4 C17  O12  C19  H3'
CONECT      O12    2 C18 HO3'
CONECT      C19    4 C18  O13  C20  H2'
CONECT      O13    2 C19  P3
CONECT      P3     4 O13  O14  O15  O16
CONECT      O14    2 P3  HO33
CONECT      O15    1 P3
CONECT      O16    2 P3  HO31
CONECT      O17    2 C17  C20
CONECT      C20    4 C19  O17  N3   H1'
CONECT      N3     3 C20  C21  C23
CONECT      C21    3 N3   N4   C24
CONECT      N4     2 C21  C22
CONECT      C22    3 N4   N6   H2
CONECT      C23    3 N3   N5   H8
CONECT      N5     2 C23  C24
CONECT      C24    3 C21  N5   C25
CONECT      C25    3 C24  N6   N7
CONECT      N6     2 C22  C25
CONECT      N7     3 C25  HN6 HN6A
CONECT      HA2    1 C2
CONECT      HA3    1 C3
CONECT      HA4    1 C4
CONECT     HA4A    1 C4
CONECT     HA4B    1 C4
CONECT      HP1    1 C5
CONECT     HP1A    1 C5
CONECT      HP2    1 C6
CONECT     HP2A    1 C6
CONECT      HP4    1 C8
CONECT     HP4A    1 C8
CONECT      HP5    1 C9
CONECT     HP5A    1 C9
CONECT      HP7    1 C11
CONECT     HOP3    1 O4
CONECT      HP8    1 C13
CONECT     HP8A    1 C13
CONECT     HP8B    1 C13
CONECT      HP9    1 C14
CONECT     HP9A    1 C14
CONECT     HP9B    1 C14
CONECT      HPB    1 C15
CONECT     HPBA    1 C15
xxCONECT     HO22    1 O7
xxCONECT     HO12    1 O10
CONECT      H5'    1 C16
CONECT     H5'A    1 C16
CONECT      H4'    1 C17
CONECT      H3'    1 C18
CONECT     HO3'    1 O12
CONECT      H2'    1 C19
xxCONECT     HO33    1 O14
xxCONECT     HO31    1 O16
CONECT      H1'    1 C20
CONECT      H2     1 C22
CONECT      H8     1 C23
CONECT      HN6    1 N7
CONECT     HN6A    1 N7
CONECT      H39    1 N1
CONECT      H40    1 N2
END   
HET    CO7             93
HETNAM     CO7 S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9
HETNAM   2 CO7 -yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,
HETNAM   3 CO7 13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo
HETNAM   4 CO7 -12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl
HETNAM   5 CO7 }(2E)-but-2-enethioate
FORMUL      CO7    C25 H40 N7 O17 P3 S1

RESIDUE   CO8    107
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    CO8            107
HETNAM     CO8 OCTANOYL-COENZYME A
FORMUL      CO8    C29 H50 N7 O17 P3 S1

RESIDUE   CO9     57
CONECT      C1     4 C2  H11A  H12  H13
CONECT      N1     3 C2  HN11 HN12
CONECT      O1     1 C5
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     2 C3   C4
CONECT      O2     1 C10
CONECT      C3     3 C2   N2   O5
CONECT      N3     3 C5   C6   C9
CONECT      O3     2 C21  HO3
CONECT      C4     3 N2   C5   C22
CONECT      N4     3 C10  C11  HN4
CONECT      O4     1 C21
CONECT      C5     3 O1   N3   C4
CONECT      N5     3 C14  C15  HN5
CONECT      O5     2 C3   C22
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N3   C8   C10  H9
CONECT      C10    3 O2   N4   C9
CONECT      C11    4 N4   C12  C21  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 N5   C13  H14
CONECT      C15    3 N5   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C15  C19
CONECT      C21    3 O3   O4   C11
CONECT      C22    3 C4   O5   H22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
END   
HET    CO9             57
HETNAM     CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-P
HETNAM   2 CO9 ROLYL-L-TRYPTOPHAN
FORMUL      CO9    C22 H25 N5 O5

RESIDUE   COA     84
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  HS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      HS1    1 S1P
END   
HET    COA             84
HETNAM     COA COENZYME A
FORMUL      COA    C21 H36 N7 O16 P3 S1

RESIDUE   COB    183
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      C1A    4 CO  H1A1 H1A2 H1A3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
END   
HET    COB            183
HETNAM     COB CO-METHYLCOBALAMIN
FORMUL      COB    C63 H91 Co1 N13 O14 P1 1+

RESIDUE   COC     43
CONECT      C1     4 O5   H2   H3   H4
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C10  C29  H9
CONECT      C10    4 C8   N12  C18  H11
CONECT      N12    3 C10  C14  C24
CONECT      C14    4 N12  H15  H16  H17
CONECT      C18    4 C10  C21  H19  H20
CONECT      C21    4 C18  C24  H22  H23
CONECT      C24    4 N12  C21  C26  H25
CONECT      C26    4 C24  C29  H27  H28
CONECT      C29    4 C8   C26  O1   H30
CONECT      O1     2 C29  C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C13
CONECT      C5     3 C4   C7   H6
CONECT      C7     3 C5   C9   H8
CONECT      C9     3 C7   C11  H10
CONECT      C11    3 C9   C13  H12
CONECT      C13    3 C4   C11  H14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H30    1 C29
CONECT      H6     1 C5
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H14    1 C13
END   
HET    COC             43
HETNAM     COC COCAINE
FORMUL      COC    C17 H21 N1 O4

RESIDUE   COD     79
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     2 C5   C9
CONECT      C9     3 N8   N10  HC9
CONECT      N10    3 C4   C9   C11
CONECT      C11    4 N10  C12  O17 HC11
CONECT      C12    4 C11  O13  C14 HC12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  O15  C16 HC14
CONECT      O15    2 C14 HO15
CONECT      C16    4 C14  O17  C18 HC16
CONECT      O17    2 C11  C16
CONECT      C18    4 C16  O19 H181 H182
CONECT      O19    2 C18  P20
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    2 P20 HO21
CONECT      O22    1 P20
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34 HC32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S44 H431 H432
CONECT      S44    2 C43 HS44
CONECT      HC2    1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     HO13    1 O13
CONECT     HC14    1 C14
CONECT     HO15    1 O15
CONECT     HC16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HO21    1 O21
xxCONECT     HO25    1 O25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HN41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HS44    1 S44
END   
HET    COD             79
HETNAM     COD DEPHOSPHO COENZYME A
FORMUL      COD    C21 H35 N7 O13 P2 S1

RESIDUE   COE     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   O8   H7
CONECT      O8     2 C7   C8A
CONECT      C8A    3 N1   C4A  O8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C10  C14
CONECT      C10    4 N10 H101 H102 H103
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    COE             54
HETNAM     COE FURO[2,3D]PYRIMIDINE ANTIFOLATE
FORMUL      COE    C20 H22 N6 O6

RESIDUE   COF     92
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1I
CONECT      C1I    4 S1P  C2I HI11 HI12
CONECT      C2I    3 C1I  O1I  C3I
CONECT      O1I    1 C2I
CONECT      C3I    4 C2I  F1I  F2I  F3I
CONECT      F1I    1 C3I
CONECT      F2I    1 C3I
CONECT      F3I    1 C3I
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HI11    1 C1I
CONECT     HI12    1 C1I
END   
HET    COF             92
HETNAM     COF TRIFLUOROACETONYL COENZYME A
FORMUL      COF    C24 H37 F3 N7 O17 P3 S1

RESIDUE   COG     46
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7B  N6'
CONECT      C7B    3 C6B  C8'  H7'
CONECT      C8A    3 C4A  N1'  C8'
CONECT      C21    4 O2' H211 H212 H213
CONECT      C7'    4 C1'  N6' H7'1 H7'2
CONECT      C61    4 N6' H611 H612 H613
CONECT      C1'    3 C7'  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C51    4 O5' H511 H512 H513
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      C8'    3 C7B  C8A  H8'
CONECT      O2'    2 C21  C2'
CONECT      O5'    2 C5'  C51
CONECT      N6'    3 C6B  C7'  C61
CONECT      H5'    1 C5B
CONECT      H7'    1 C7B
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H6'    1 C6'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H8'    1 C8'
END   
HET    COG             46
HETNAM     COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]
HETNAM   2 COG QUINAZOLINE
FORMUL      COG    C18 H21 N5 O2

RESIDUE   COH     75
CONECT      CO     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 CO   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 CO   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 CO   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 CO   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    COH             75
HETNAM     COH PROTOPORPHYRIN IX CONTAINING CO
FORMUL      COH    C34 H32 Co1 N4 O4

RESIDUE   COI     19
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    COI             19
HETSYN     COI alpha-ketoisocaproic acid
HETNAM     COI 2-OXO-4-METHYLPENTANOIC ACID
FORMUL      COI    C6 H10 O3

RESIDUE   COJ    123
CONECT      O44    1 C43
CONECT      C13    4 C48  C14  C12  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50  H52
CONECT      C14    3 C13  C15  N23
CONECT      C43    3 O44  O45  C42
CONECT      O45    2 C43  H45
CONECT      C9     3 C10  N22  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C13  C11  C46  C47
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C18    4 C60  C19  C17  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  O62
CONECT      O63    2 C61  H63
CONECT      O62    1 C61
CONECT      C19    4 C18  N24  C1   H19
CONECT      O58    1 C57
CONECT      C15    3 C14  C16  C64
CONECT      O59    2 C57  H59
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C18  C16  C54  C55
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 O58  O59  C56
CONECT      C42    4 C43  C41 H421 H422
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C27  C2  H261 H262
CONECT      C27    3 C26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H29
CONECT      C3     4 C30  C2   C4   H31
CONECT      C30    4 C3   C31 H301 H302
CONECT      C2     4 C25  C26  C3   C1
CONECT      C64    4 C15 H641 H642 H643
CONECT      N21    3 C1   C4   H21
CONECT      N22    2 C9   C6
CONECT      N23    2 C14  C11
CONECT      N24    2 C19  C16
CONECT      C1     4 C19  C2   N21  C20
CONECT      C20    4 C1  H201 H202 H203
CONECT      C31    4 C30  C32 H311 H312
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C38  C7  H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C42  C8  H411 H412
CONECT      C7     4 C36  C37  C8   C6
CONECT      C32    3 C31  O34  O33
CONECT      O34    2 C32  H34
CONECT      O33    1 C32
CONECT      C4     3 C3   N21  C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C7   C5
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H52    1 O52
CONECT      H45    1 O45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H63    1 O63
CONECT      H19    1 C19
CONECT      H59    1 O59
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 O29
CONECT      H31    1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      H21    1 N21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 O40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H34    1 O34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    COJ            123
HETNAM     COJ HYDROGENOBYRINIC ACID
FORMUL      COJ    C45 H60 N4 O14

RESIDUE   COK     92
CONECT      N6A    3 C6A HN61 HN62
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  O4B  C2B  H1'
CONECT      O4B    2 C1B  C4B
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O8A  O9A  O7A
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O7A    2 P3B  HO7
CONECT      C4B    4 O4B  C3B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  S49
CONECT      S49    2 S1P  C50
CONECT      C50    4 S49  C51 H501 H502
CONECT      C51    4 C50  O52 H511 H512
CONECT      O52    2 C51  H52
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C2A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO9    1 O9A
xxCONECT      HO7    1 O7A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 O52
END   
HET    COK             92
HETSYN     COK S-(THIOETHYLHYDROXY)COENZYME A
HETNAM     COK [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 COK HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-
HETNAM   3 COK 4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPRO
HETNAM   4 COK PYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHA
HETNAM   5 COK TE
FORMUL      COK    C23 H40 N7 O17 P3 S2

RESIDUE   COL     27
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 S1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H17    1 O17
CONECT      H19    1 N19
CONECT      H22    1 O22
END   
HET    COL             27
HETNAM     COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-
HETNAM   2 COL 3-CARBOXYLIC ACID
FORMUL      COL    C10 H9 N1 O5 S2

RESIDUE   COM     13
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   S2   H21  H22
CONECT      S1     2 C1   HS1
CONECT      S2     4 C2   O1S  O2S  O3S
CONECT      O1S    1 S2
CONECT      O2S    1 S2
CONECT      O3S    2 S2  HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
CONECT     HOS3    1 O3S
END   
HET    COM             13
HETNAM     COM 1-THIOETHANESULFONIC ACID
FORMUL      COM    C2 H6 O3 S2

RESIDUE   CON     17
CONECT      CO     4 N1   N2   N3   N4
CONECT      N1     4 CO  HN11 HN12 HN13
CONECT      N2     4 CO  HN21 HN22 HN23
CONECT      N3     4 CO  HN31 HN32 HN33
CONECT      N4     4 CO  HN41 HN42 HN43
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    CON             17
HETNAM     CON COBALT TETRAAMMINE ION
FORMUL      CON    Co1 H12 N4 3+

RESIDUE   COO     93
CONECT      C13    4 C11  O1   C1   H13
CONECT      C11    4 C13  C14  C12  C15
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      O6A    2 C12  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H5A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O2A  O1A  O5X
CONECT      O2A    1 P1A
CONECT      O1A    2 P1A  H1A
CONECT      O5X    2 P1A  C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H3X
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O9A  O7A  O8A
CONECT      O9A    1 P3X
CONECT      O7A    2 P3X  H7A
CONECT      O8A    2 P3X  H2
CONECT      C2X    4 C3X  O2X  C1X  H2X
CONECT      O2X    2 C2X  H1
CONECT      C1X    4 O4X  C2X  N9A  H1X
CONECT      N9A    3 C1X  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      O1     2 C13  HO1
CONECT      C1     3 C13  O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     4 C5   S1   H61  H62
CONECT      S1     2 C6   C7
CONECT      C7     3 S1   O4   C8
CONECT      O4     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C15    4 C11 H151 H152 H153
CONECT      HO1    1 O1
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H5A    1 O5A
xxCONECT      H1A    1 O1A
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2X    1 C2X
CONECT      H1     1 O2X
CONECT      H3X    1 C3X
xxCONECT      H7A    1 O7A
xxCONECT      H2     1 O8A
END   
HET    COO             93
HETNAM     COO CROTONYL COENZYME A
FORMUL      COO    C25 H40 N7 O17 P3 S1

RESIDUE   COP     69
CONECT      C3     3 N4   N3   N2
CONECT      C1     3 C10  N2   N1
CONECT      C10    3 C1   C5   N9
CONECT      C8     3 C7   C11  N9
CONECT      C7     3 C8   N6   H7
CONECT      C5     3 C10  N4   N6
CONECT      C11    4 C8   N12 H111 H112
CONECT      C13    3 C18  C14  N12
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  C19
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C19    3 C16  N20  O19
CONECT      C21    4 C24  C27  N20  H21
CONECT      C24    3 C21  O24  O25
CONECT      C27    4 C21  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N4     2 C3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      N2     2 C3   C1
CONECT      N1     3 C1  HN11 HN12
CONECT      N9     2 C10  C8
CONECT      N6     2 C7   C5
CONECT      N12    3 C11  C13  HN2
CONECT      N20    3 C19  C21  HN0
CONECT      O19    1 C19
CONECT      O24    1 C24
CONECT      O25    2 C24  HO5
CONECT      N30    3 C29  C31  HN3
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C38  C34
CONECT      C38    3 C33  C37  C39
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C39    3 C38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  HO1
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N12
CONECT      HN0    1 N20
CONECT      HO5    1 O25
CONECT      HN3    1 N30
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      HO1    1 O41
END   
HET    COP             69
HETSYN     COP PT523
HETNAM     COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AM
HETNAM   2 COP INO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID
FORMUL      COP    C27 H27 N9 O6

RESIDUE   COQ     45
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7'  N9'
CONECT      C7'    3 C6B  N8'  H7'
CONECT      C8A    3 C4A  N1'  N8'
CONECT      C9'    4 C1'  N9' H9'1 H9'2
CONECT      C1'    3 C9'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C31    4 O3' H311 H312 H313
CONECT      C51    4 O5' H511 H512 H513
CONECT      CN'    4 N9' HCN1 HCN2 HCN3
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N8'    2 C7'  C8A
CONECT      N9'    3 C6B  C9'  CN'
CONECT      O3'    2 C3'  C31
CONECT      O5'    2 C5'  C51
CONECT      H5'    1 C5B
CONECT      H7'    1 C7'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HCN1    1 CN'
CONECT     HCN2    1 CN'
CONECT     HCN3    1 CN'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    COQ             45
HETNAM     COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]
HETNAM   2 COQ PYRIDO[2,3-D]PYRIMIDINE
FORMUL      COQ    C17 H20 N6 O2

RESIDUE   COR     42
CONECT      C1     4 C2   C1A  H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   C1B  H51  H52
CONECT      C1A    3 C1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1B    3 C5   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    COR             42
HETNAM     COR 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE
FORMUL      COR    C17 H22 N2 O1

RESIDUE   COS     85
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  S'P
CONECT      S'P    2 S1P HS'P
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HS'P    1 S'P
END   
HET    COS             85
HETNAM     COS COENZYME A PERSULFIDE
FORMUL      COS    C21 H36 N7 O16 P3 S2

RESIDUE   COT    111
CONECT      C1T    4 CGT  C2T H1T1 H1T2
CONECT      CGT    3 C1T  C11  C14
CONECT      C11    3 CGT  C12  C13
CONECT      C12    3 C11  N11  C15
CONECT      C13    3 C11  C16  HE3
CONECT      C14    3 CGT  N11  HD1
CONECT      N11    3 C12  C14  HNE
CONECT      C15    3 C12  C17  HZ2
CONECT      C16    3 C13  C17  HZ3
CONECT      C17    3 C15  C16  HH2
CONECT      S      2 C6T  C1P
CONECT      C6T    4 S    C4T H6T1 H6T2
CONECT      C4T    3 C6T  O5T  N3T
CONECT      O5T    1 C4T
CONECT      N3T    3 C4T  C2T HN3T
CONECT      C2T    4 C1T  N3T H2T1 H2T2
CONECT      O11    2 PB   CGP
CONECT      PB     4 O11  O12  O13  O14
CONECT      O12    2 PB   HOB
CONECT      O13    1 PB
CONECT      O14    2 PB   PA
CONECT      O3B    2 C3B  PC
CONECT      PA     4 O14  O15  O16  O5B
CONECT      O15    1 PA
CONECT      O16    2 PA   HOA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B HC51 HC52
CONECT      C4B    4 C5B  C3B  O4B  HC4
CONECT      C3B    4 O3B  C4B  C2B  HC3
CONECT      O2B    2 C2B  HO2
CONECT      O4B    2 C4B  C1B
CONECT      PC     4 O3B  O17  O18  O19
CONECT      O17    2 PC  HOC1
CONECT      O18    2 PC  HOC2
CONECT      O19    1 PC
CONECT      C2B    4 C3B  O2B  C1B  HC2
CONECT      C1B    4 O4B  C2B  N9A  HC1
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HC8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A HCA2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3P    3 C4P  C2P  HN3
CONECT      C4P    3 N3P  O5P  C6P
CONECT      O5P    1 C4P
CONECT      C6P    4 C4P  C7P H6P1 H6P2
CONECT      C7P    4 C6P  N8P H7P1 H7P2
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  OAP  CBP
CONECT      OAP    1 C9P
CONECT      CBP    4 C9P  OCP  CDP H11P
CONECT      OCP    2 CBP HO12
CONECT      CDP    4 CBP  CGP  CEP  CFP
CONECT      CGP    4 O11  CDP H161 H162
CONECT      CEP    4 CDP H141 H142 H143
CONECT      CFP    4 CDP H151 H152 H153
CONECT      C2P    4 N3P  C1P H2P1 H2P2
CONECT      C1P    4 S    C2P H1P1 H1P2
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT      HE3    1 C13
CONECT      HD1    1 C14
CONECT      HNE    1 N11
CONECT      HZ2    1 C15
CONECT      HZ3    1 C16
CONECT      HH2    1 C17
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     HN3T    1 N3T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
xxCONECT      HOB    1 O12
xxCONECT      HOA    1 O16
CONECT     HC51    1 C5B
CONECT     HC52    1 C5B
CONECT      HC4    1 C4B
CONECT      HC3    1 C3B
CONECT      HO2    1 O2B
xxCONECT     HOC1    1 O17
xxCONECT     HOC2    1 O18
CONECT      HC2    1 C2B
CONECT      HC1    1 C1B
CONECT      HC8    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     HCA2    1 C2A
CONECT      HN3    1 N3P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      HN8    1 N8P
CONECT     H11P    1 CBP
CONECT     HO12    1 OCP
CONECT     H161    1 CGP
CONECT     H162    1 CGP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H151    1 CFP
CONECT     H152    1 CFP
CONECT     H153    1 CFP
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
END   
HET    COT            111
HETNAM     COT COA-S-ACETYL TRYPTAMINE
FORMUL      COT    C33 H48 N9 O17 P3 S1

RESIDUE   COU     17
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    COU             17
HETSYN     COU 2H-1-BENZOPYRAN-2-ONE
HETNAM     COU COUMARIN
FORMUL      COU    C9 H6 O2

RESIDUE   COV     76
CONECT      C1     4 C2   C10  O1   H1
CONECT      C20    4 C17  C21  C22  O21
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C25    4 C26  C27  C24  O25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C20  C13  C16  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      O3     2 C3   HO3
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  C28  H23
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C28    4 C23  O21  H28 H28A
CONECT      O1     2 C1   HO1
CONECT      O21    2 C20  C28
CONECT      O25    2 C25 HO25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HO1    1 O1
CONECT     HO25    1 O25
END   
HET    COV             76
HETNAM     COV (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2
HETNAM   2 COV -methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoa
HETNAM   3 COV ndrosta-5,7,10-triene-1,3-diol
FORMUL      COV    C28 H44 O4

RESIDUE   COW     98
CONECT      O31    1 P3
CONECT      P3     4 O31  O33  O32  O3'
CONECT      O33    2 P3  HO33
CONECT      O32    2 P3  HO32
CONECT      O3'    2 P3   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2  HO21
CONECT      O22    1 P2
CONECT      O7     2 P2   C8B
CONECT      C8B    4 O7   C8A  H8B H8BA
CONECT      C8A    4 C8B  C89  C88  C87
CONECT      C89    4 C8A  H89 H89A H89B
CONECT      C88    4 C8A  H88 H88A H88B
CONECT      C87    4 C8A  O83  C86  H87
CONECT      O83    2 C87 HO83
CONECT      C86    3 C87  O82  N82
CONECT      O82    1 C86
CONECT      N82    3 C86  C85 HN82
CONECT      C85    4 N82  C84  H85 H85A
CONECT      C84    4 C85  C83  H84 H84A
CONECT      C83    3 C84  O81  N81
CONECT      O81    1 C83
CONECT      N81    3 C83  C82 HN81
CONECT      C82    4 N81  C81  H82 H82A
CONECT      C81    4 C82  S    H81 H81A
CONECT      S      2 C81  C78
CONECT      C78    3 S    O79  C77
CONECT      O79    1 C78
CONECT      C77    3 C78  C72  C76
CONECT      C72    3 C77  N71  C73
CONECT      N71    3 C72 HN71 HN7A
CONECT      C76    3 C77  C75  H76
CONECT      C75    3 C76  C74  H75
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C72  C74  H73
xxCONECT     HO33    1 O33
xxCONECT     HO32    1 O32
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO11    1 O11
xxCONECT     HO21    1 O21
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H89    1 C89
CONECT     H89A    1 C89
CONECT     H89B    1 C89
CONECT      H88    1 C88
CONECT     H88A    1 C88
CONECT     H88B    1 C88
CONECT      H87    1 C87
CONECT     HO83    1 O83
CONECT     HN82    1 N82
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT     HN81    1 N81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     HN71    1 N71
CONECT     HN7A    1 N71
CONECT      H76    1 C76
CONECT      H75    1 C75
CONECT      H74    1 C74
CONECT      H73    1 C73
END   
HET    COW             98
HETNAM     COW Anthraniloyl-coenzyme A
FORMUL      COW    C28 H41 N8 O17 P3 S1

RESIDUE   COX     36
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   O3
CONECT      C9     4 C8   H91  H92  H93
CONECT      O3     2 C8   N2
CONECT      N2     2 O3   C10
CONECT      C10    3 C7   N2   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    COX             36
HETSYN     COX VALDECOXIB
HETNAM     COX 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE
FORMUL      COX    C16 H14 N2 O3 S1

RESIDUE   COY    212
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     4 N22  C5   C7   H66
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 N23  C10  C12 H111
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    4 N24  C15  C17 H116
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18 H119
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      C71    4 C72  N9A H711 H712
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74 H731 H732
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 CO   C74 H751 H752
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C6A    3 N6A  C5A  N1A
CONECT      C5A    3 C6A  N7A  C4A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C71  C8A  C4A
CONECT      C4A    3 C5A  N9A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H66    1 C6
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H116    1 C16
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H119    1 C19
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
END   
HET    COY            212
HETNAM     COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
FORMUL      COY    C72 H106 Co1 N18 O14 P1 1+

RESIDUE   COZ     84
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  HS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      HS1    1 S1P
END   
HET    COZ             84
HETNAM     COZ COENZYME A
FORMUL      COZ    C21 H36 N7 O16 P3 S1

RESIDUE    CP     12
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O    O4P
CONECT      O      1 C
CONECT      O4P    2 C    P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    CP              12
HETNAM     CP  PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
FORMUL      CP     C1 H4 N1 O5 P1

RESIDUE   CP0     81
CONECT      N1     2 C13  C2
CONECT      N4     3 C3   C23  C5
CONECT      O1     1 C37
CONECT      O2     2 C10  C37
CONECT      O18    1 C23
CONECT      O19    2 C17  C21
CONECT      O22    1 C21
CONECT      O23    2 C20  H23
CONECT      C13    3 N1   C8   C12
CONECT      C10    3 O2   C9   C11
CONECT      C14    3 C3   C15  H14
CONECT      C6     3 C7   C2   C5
CONECT      C8     3 C13  C7   C9
CONECT      C7     3 C6   C8   C31
CONECT      C37    3 O1   O2   N2
CONECT      C3     3 N4   C14  C2
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C2     3 N1   C6   C3
CONECT      C16    3 C15  C23  C17
CONECT      C15    3 C14  C16  C20
CONECT      C23    3 N4   O18  C16
CONECT      C17    4 O19  C16 H171 H172
CONECT      C5     4 N4   C6   H51  H52
CONECT      C21    3 O19  O22  C20
CONECT      C28    4 C20  C33 H281 H282
CONECT      C20    4 O23  C15  C21  C28
CONECT      C31    4 C7   C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C28 H331 H332 H333
CONECT      N2     3 C37  C22  C26
CONECT      N3     3 C24  C29  C35
CONECT      C25    4 C24  C26 H251 H252
CONECT      C22    4 N2   C36 H221 H222
CONECT      C24    4 N3   C25  C36  H24
CONECT      C26    4 N2   C25 H261 H262
CONECT      C29    4 N3   C34 H291 H292
CONECT      C34    4 C29  C30 H341 H342
CONECT      C35    4 N3   C27 H351 H352
CONECT      C27    4 C35  C30 H271 H272
CONECT      C30    4 C34  C27 H301 H302
CONECT      C36    4 C22  C24 H11A H12A
CONECT      H23    1 O23
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H11A    1 C36
CONECT     H12A    1 C36
END   
HET    CP0             81
HETSYN     CP0 IRINOTECAN; CPT-11
HETNAM     CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAH
HETNAM   2 CP0 YDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL
HETNAM   3 CP0  1,4'-BIPIPERIDINE-1'-CARBOXYLATE
FORMUL      CP0    C33 H38 N4 O6

RESIDUE   CP1     37
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C1'  H1'
CONECT      C1'    4 N1' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CP1             37
HETNAM     CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      CP1    C11 H17 N5 O4

RESIDUE   CP2     11
CONECT      CL1    1 C2
CONECT      C2     4 CL1  C3  HC21 HC22
CONECT      C3     4 C2   C4   CL5 HC31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      CL5    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    CP2             11
HETNAM     CP2 1,2-DICHLORO-PROPANE
FORMUL      CP2    C3 H6 Cl2

RESIDUE   CP3     92
CONECT      O2R    2 C63  HOR
CONECT      C63    3 O2R  O1R  C62
CONECT      O1R    1 C63
CONECT      C62    4 C63  C61 H621 H622
CONECT      C61    4 C62  C18 H611 H612
CONECT      C18    3 C61  C19  C17
CONECT      C19    3 C18  N24  C20
CONECT      N24    3 C19  C16  HN4
CONECT      C20    4 C19  C1  H201 H202
CONECT      C1     3 C20  N21  C2
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17 H861 H862 H863
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  HN3
CONECT      C13    3 C14  C51  C12
CONECT      C51    4 C13  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  O2M  O1M
CONECT      O2M    2 C53  HOM
CONECT      O1M    1 C53
CONECT      C12    3 C13  C81  C11
CONECT      C81    4 C12 H811 H812 H813
CONECT      C11    3 N23  C12  C10
CONECT      C10    4 C11  C6  H101 H102
CONECT      C6     3 C10  N22  C7
CONECT      N22    3 C6   C9   HN2
CONECT      C7     3 C6   C7A  C8
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C8     3 C7   C41  C9
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O28  O18
CONECT      O28    2 C43  HO8
CONECT      O18    1 C43
CONECT      C9     3 N22  C8   C5
CONECT      C5     4 C9   C4   H51  H52
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C1   C4   HN1
CONECT      C3     3 C4   C2   C31
CONECT      C2     3 C1   C3   C2A
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O13  O23
CONECT      O13    1 C33
CONECT      O23    2 C33  HO3
CONECT      HOR    1 O2R
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HN4    1 N24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN3    1 N23
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      HOM    1 O2M
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N22
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HO8    1 O28
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N21
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HO3    1 O23
END   
HET    CP3             92
HETNAM     CP3 COPROPORPHYRINOGEN III
FORMUL      CP3    C36 H44 N4 O8

RESIDUE   CP4     58
CONECT      C0     3 C1   C2   C3
CONECT      C1     3 C0   N4   C5
CONECT      C2     3 C0   C6   H2
CONECT      C3     3 C0   C7   H3
CONECT      N4     3 C1   C6   HN4
CONECT      C5     3 C1   C8   H5
CONECT      C6     3 C2   N4   C9
CONECT      C7     3 C3   C8  CL10
CONECT      C8     3 C5   C7   H8
CONECT      C9     3 C6   N11  O12
CONECT     CL10    1 C7
CONECT      N11    3 C9   C13  H11
CONECT      O12    1 C9
CONECT      C13    4 N11  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  O24
CONECT      C23    3 C22  N25  C26
CONECT      O24    1 C22
CONECT      N25    3 C23  C27  H25
CONECT      C26    3 C23  C28  H26
CONECT      C27    3 N25  C28  C29
CONECT      C28    3 C26  C27  C30
CONECT      C29    3 C27  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31 CL33
CONECT     CL33    1 C32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 N21
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    CP4             58
HETSYN     CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ET
HETSYN   2 CP4 HOXY)ETHANE
HETNAM     CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLEN
HETNAM   2 CP4 E GLYCOL
FORMUL      CP4    C24 H24 Cl2 N4 O4

RESIDUE   CP5     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C9
CONECT      C8     3 C7   O1   H8
CONECT      C9     3 C7   O4   O5
CONECT      O1     2 C8   P1
CONECT      P1     3 O1   O2   O3
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     1 C9
CONECT      O5     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
END   
HET    CP5             21
HETNAM     CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE
FORMUL      CP5    C9 H6 O5 P1 1-

RESIDUE   CP6     30
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   N13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C3  H131 H132
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      CL1    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    CP6             30
HETSYN     CP6 PYRIMETHAMINE
HETNAM     CP6 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE
FORMUL      CP6    C12 H13 Cl1 N4

RESIDUE   CP7     30
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   N13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C3  H131 H132
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    CP7             30
HETNAM     CP7 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
FORMUL      CP7    C12 H14 N4

RESIDUE   CP8     46
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     4 C2   S7  H6C1 H6C2
CONECT      S7     4 N3   C6   O11  O12
CONECT      C8     4 N3  H8C1 H8C2 H8C3
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C5   C9   C13
CONECT      O11    1 S7
CONECT      O12    1 S7
CONECT      C13    4 C10  C14  O15  H13
CONECT      C14    4 C13  N16 H141 H142
CONECT      O15    2 C13  C17
CONECT      N16    3 C14  C18  C19
CONECT      C17    4 O15  C19 H171 H172
CONECT      C18    4 N16  C20 H181 H182
CONECT      C19    3 N16  C17  O21
CONECT      C20    3 C18  C22  C23
CONECT      O21    1 C19
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C20  C25  H23
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C24  C25  H26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    CP8             46
HETSYN     CP8 CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DI
HETSYN   2 CP8 HYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
HETNAM     CP8 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-
HETNAM   2 CP8 ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID
FORMUL      CP8    C19 H20 N2 O4 S1

RESIDUE   CP9     43
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   O27
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 S1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C14  C18  C21
CONECT      C18    3 N17  N19  C26
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 N17  C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      C26    4 C18 H261 H262 H263
CONECT      O27    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    CP9             43
HETSYN     CP9 CP-94,707
HETNAM     CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BE
HETNAM   2 CP9 NZOTHIAZOL-2-ONE
FORMUL      CP9    C21 H16 N4 O1 S1

RESIDUE   CPA     62
CONECT      P      4 O1P  O2P  O3D  O5B
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5D    2 C5X HO5C
CONECT      C5X    4 O5D  C4X H51C H52C
CONECT      C4X    4 C5X  O4D  C3X  H4D
CONECT      O4D    2 C4X  C1X
CONECT      C3X    4 C4X  O3D  C2X  H3D
CONECT      O3D    2 P    C3X
CONECT      C2X    4 C3X  C1X H21C H22C
CONECT      C1X    4 O4D  C2X  N1C  H1D
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  N3C  O2C
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  CC5  N4C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      O2C    1 CC2
CONECT      N4C    3 CC4 H41C H42C
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  C1B H21A H22A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
xxCONECT     HOP2    1 O2P
CONECT     HO5C    1 O5D
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4D    1 C4X
CONECT      H3D    1 C3X
CONECT     H21C    1 C2X
CONECT     H22C    1 C2X
CONECT      H1D    1 C1X
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT     H21A    1 C2B
CONECT     H22A    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
END   
HET    CPA             62
HETNAM     CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
FORMUL      CPA    C19 H25 N8 O9 P1

RESIDUE   CPB     48
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C16  C12
CONECT      C16    4 N1   C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13  C8  H141
CONECT      C13    4 C14  C12  O3  H131
CONECT      C12    4 N1   C13 H121 H122
CONECT      C8     3 C14  C9   C7
CONECT      C9     3 C8   O1   C10
CONECT      O1     2 C9   C2
CONECT      C2     3 O1   C3   C21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   O4   C10
CONECT      O4     1 C4
CONECT      C10    3 C9   C4   C5
CONECT      C5     3 C10  O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C8   C6   O7
CONECT      O7     2 C7   HO7
CONECT      C21    3 C2   C22  C26
CONECT      C22    3 C21  CL1  C23
CONECT      CL1    1 C22
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      O3     2 C13  HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H31    1 C3
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      HO7    1 O7
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT      HO3    1 O3
END   
HET    CPB             48
HETSYN     CPB FLAVOPIRIDOL
HETNAM     CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL
HETNAM   2 CPB -PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE
FORMUL      CPB    C21 H20 Cl1 N1 O5

RESIDUE   CPC     20
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    CB   CG1  C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CA   CB  HG13 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CPC             20
HETNAM     CPC 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID
FORMUL      CPC    C6 H11 N1 O2

RESIDUE   CPD     84
CONECT      C1     4 C2   CL1  CL2  H1
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C4   C5   N1   H3
CONECT      C4     4 C3   O2   H41  H42
CONECT      C5     4 C3   C6   O5   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  N2
CONECT      C12    4 C13  P   H121 H122
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  N3
CONECT      C19    3 C20  N3   O8
CONECT      C20    4 C19  F1   F2   F3
CONECT      C21    3 N4   N5   O7
CONECT      C22    4 C23  N5  H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C25  N4  H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N6  H261 H262
CONECT      C27    4 N6  H271 H272 H273
CONECT      C28    4 N6  H281 H282 H283
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C11  O3   O4
CONECT      N3     3 C18  C19  HN3
CONECT      N4     3 C21  C24  P
CONECT      N5     3 C21  C22  HN5
CONECT      N6     3 C26  C27  C28
CONECT      O1     1 C2
CONECT      O2     2 C4   HO2
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      O5     2 C5   P
CONECT      O6     1 P
CONECT      O7     1 C21
CONECT      O8     1 C19
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      P      4 C12  N4   O5   O6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      HO2    1 O2
END   
HET    CPD             84
HETNAM     CPD [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-T
HETNAM   2 CPD RIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIH
HETNAM   3 CPD YDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ES
HETNAM   4 CPD TER
FORMUL      CPD    C28 H36 Cl2 F3 N6 O8 P1

RESIDUE   CPF     42
CONECT      O2     2 C3   HO2
CONECT      C3     3 O2   O1   C2
CONECT      O1     1 C3
CONECT      C2     3 C3   C1   C4
CONECT      C1     3 C2   N1   H1
CONECT      N1     3 C1   C10  C11
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   N2   C7
CONECT      N2     3 C8   C17  C14
CONECT      C17    4 N2   C16 H171 H172
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C15  HN3
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 N2   C15 H141 H142
CONECT      C7     3 C8   F1   C6
CONECT      F1     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C2   C5   O3
CONECT      O3     1 C4
CONECT      C11    4 N1   C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CPF             42
HETSYN     CPF ciprofloxacin
HETNAM     CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYD
HETNAM   2 CPF ROQUINOLINE-3-CARBOXYLIC ACID
FORMUL      CPF    C17 H18 F1 N3 O3

RESIDUE   CPG     38
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOP2
CONECT      O3A    2 PA  HOP3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2A
xxCONECT     HOP3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CPG             38
HETNAM     CPG GUANOSINE-5'-PHOSPHATE
FORMUL      CPG    C10 H14 N5 O8 P1

RESIDUE   CPH     54
CONECT      C1     3 O1   C2   C9A
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C4A  H4   H4A
CONECT      C5     3 C6   C5A  H5
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C8   CC7
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C9     3 O9   C8A  C9A
CONECT      O9     2 C9   HO9
CONECT      C1'    4 C3   O1'  C2'  H1'
CONECT      O1'    2 C1'  CME
CONECT      C10    3 C4A  C5A  H10
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 C4   C10  C9A
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      C5A    3 C5   C10  C8A
CONECT      C8A    3 C8   C9   C5A
CONECT      C9A    3 C1   C9   C4A
CONECT      CC7    4 C7   HC7 HC7A HC7B
CONECT      O6     2 C6   HO6
CONECT      O2     2 C2   HO2
CONECT      CME    4 O1'  HME HMEA HMEB
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      HC7    1 CC7
CONECT     HC7A    1 CC7
CONECT     HC7B    1 CC7
CONECT      HO6    1 O6
CONECT      HO2    1 O2
CONECT      HME    1 CME
CONECT     HMEA    1 CME
CONECT     HMEB    1 CME
END   
HET    CPH             54
HETSYN     CPH None
HETNAM     CPH (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydr
HETNAM   2 CPH oxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-
HETNAM   3 CPH xylulose
FORMUL      CPH    C21 H24 O9

RESIDUE   CPI     20
CONECT      N      3 CE   CA   H
CONECT      CE     4 N    CD   HE2  HE3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    CPI             20
HETNAM     CPI 6-CARBOXYPIPERIDINE
FORMUL      CPI    C6 H11 N1 O2

RESIDUE   CPJ     54
CONECT      O31    2 C29  H31
CONECT      C29    3 O31  O30  C26
CONECT      O30    1 C29
CONECT      C26    4 C29  O27  C32  O25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C23 H281 H282
CONECT      C32    4 C26 H321 H322 H323
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C28  C24  O22  H23
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N17
CONECT      O21    1 C20
CONECT      N17    3 C20  C16  H17
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12  H14
CONECT      C12    3 N14  O13  O11
CONECT      O13    1 C12
CONECT      O11    2 C12  C3
CONECT      C3     4 O11  C2   C4   H3
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C6
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O1   O5   C10  C7
CONECT      C10    4 C6  H101 H102 H103
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      H31    1 O31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 N14
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO8    1 O8
END   
HET    CPJ             54
HETNAM     CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCA
HETNAM   2 CPJ RBAMOYL}-ETHANE
FORMUL      CPJ    C16 H24 N2 O12

RESIDUE   CPK     58
CONECT      O30    2 C29  H30
CONECT      C29    3 O30  O31  C26
CONECT      O31    1 C29
CONECT      C26    4 C29  O27  C32  O25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C23 H281 H282
CONECT      C32    4 C26 H321 H322 H323
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C28  C24  O22  H23
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N17
CONECT      O21    1 C20
CONECT      N17    3 C20  C16  C18
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N14 H191 H192
CONECT      N14    3 C15  C19  C12
CONECT      C12    3 N14  O13  O11
CONECT      O13    1 C12
CONECT      O11    2 C12  C3
CONECT      C3     4 O11  C2   C4   H3
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C6
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O1   O5   C10  C7
CONECT      C10    4 C6  H101 H102 H103
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      H30    1 O30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO9    1 O9
END   
HET    CPK             58
HETNAM     CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCAR
HETNAM   2 CPK BONYL}-PIPERAZINE
FORMUL      CPK    C18 H26 N2 O12

RESIDUE   CPL    132
CONECT      C1     4 C2   O3P HC11 HC12
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      C4     4 C5   O4P HC41 HC42
CONECT      C5     4 C4   N   HC51 HC52
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      C8     4 N   HC81 HC82 HC83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    CPL            132
HETSYN     CPL PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
HETNAM     CPL 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      CPL    C42 H80 N1 O8 P1

RESIDUE   CPM     32
CONECT      CA1    4 CA   S   HA11 HA12
CONECT      CA     4 CA1  C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      S      4 CA1  N1   N2   CM
CONECT      N1     2 S    HN1
CONECT      N2     2 S    HN2
CONECT      CM     4 S    HM1  HM2  HM3
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    CPM             32
HETNAM     CPM S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
FORMUL      CPM    C11 H16 N2 O2 S1

RESIDUE   CPN     35
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CPN             35
HETNAM     CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      CPN    C10 H16 N5 O4 1+

RESIDUE   CPO    108
CONECT      C1     3 C2   O1   N3
CONECT      C2     4 C1   C3   N2   H21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C5   C6   O2
CONECT      C6     3 N1   O3   C16
CONECT      O1     1 C1
CONECT      N2     3 C2   C7  HN21
CONECT      O2     2 N1   FE
CONECT      O3     2 C6   FE
CONECT      C7     3 N2   C8   O4
CONECT      C8     4 C7   C9   N3   H81
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N4  H111 H112
CONECT      O4     1 C7
CONECT      N3     3 C1   C8  HN31
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    3 C12  C14  C16
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O5  H151 H152
CONECT      O5     2 C15  H05
CONECT      C16    3 C6   C13 H161
CONECT      N4     3 C11  C17  O7
CONECT      C17    3 N4   C18  O8
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20  CJ'
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O6  H211 H212
CONECT      O6     2 C21  C23
CONECT      O7     2 FE   N4
CONECT      O8     2 FE   C17
CONECT      C23    3 O6   C24  O10
CONECT      C24    4 C23  C25  N6  H241
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N5  H271 H272
CONECT      N5     3 C27  C28  O11
CONECT      C28    3 N5   C29  O12
CONECT      C29    3 C28  C30 H292
CONECT      C30    3 C29  C31  C33
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  O9  H321 H322
CONECT      O9     2 C32  H09
CONECT      O10    1 C23
CONECT      O11    2 FE   N5
CONECT      O12    2 FE   C28
CONECT      C33    4 C30 H331 H332 H333
CONECT      N6     3 C24  C34 HN61
CONECT      C34    3 N6   O13  C35
CONECT      O13    1 C34
CONECT      C35    4 C34 H351 H352 H353
CONECT      CJ'    4 C19 H191 H192 H193
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN31    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H05    1 O5
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H09    1 O9
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     HN61    1 N6
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H191    1 CJ'
CONECT     H192    1 CJ'
CONECT     H193    1 CJ'
END   
HET    CPO            108
HETNAM     CPO COPROGEN
FORMUL      CPO    C35 H53 Fe1 N6 O13

RESIDUE   CPP     20
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   C4'  H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1'    4 C2'  C3'  C4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C1'  C2' H3'1 H3'2
CONECT      C4'    4 C2   C1' H4'1 H4'2
CONECT      O1     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    CPP             20
HETNAM     CPP 2-CYCLOPROPYLMETHYLENEPROPANAL
FORMUL      CPP    C7 H12 O1

RESIDUE   CPQ    135
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C5   C8   C20  H9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C2   C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C6   C17  C19  H18
CONECT      C19    4 C2   C3   C18  H19
CONECT      C20    4 C9   C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C57 H231 H232
CONECT      O2     2 C13  HO2
CONECT      O4     2 C4   HO4
CONECT      C57    3 C23  N59  O58
CONECT      N59    3 C57  C74  C68
CONECT      C74    4 N59  C75 H741 H742
CONECT      C75    4 C74  C76 H751 H752
CONECT      C76    4 C75  N77 H761 H762
CONECT      N77    3 C76  C78 H771
CONECT      C78    3 N77  C80  O79
CONECT      C80    4 C78  O86  C81 H801
CONECT      O86    2 C80 H861
CONECT      C81    4 C80  O87  C82 H811
CONECT      O87    2 C81 H871
CONECT      C82    4 C81  O88  C83 H821
CONECT      O88    2 C82 H881
CONECT      C83    4 C82  O89  C84 H831
CONECT      O89    2 C83 H891
CONECT      C84    4 C83  O85 H841 H842
CONECT      O85    2 C84 H851
CONECT      O79    1 C78
CONECT      C68    4 N59  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  N71 H701 H702
CONECT      N71    3 C70  C72 H711
CONECT      C72    3 N71  C90  O73
CONECT      C90    4 C72  O96  C91 H901
CONECT      O96    2 C90 H961
CONECT      C91    4 C90  O97  C92 H911
CONECT      O97    2 C91 H971
CONECT      C92    4 C91  O98  C93 H921
CONECT      O98    2 C92 H981
CONECT      C93    4 C92  O99  C94 H931
CONECT      O99    2 C93 H991
CONECT      C94    4 C93  O95 H941 H942
CONECT      O95    2 C94 H951
CONECT      O73    1 C72
CONECT      O58    1 C57
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H771    1 N77
CONECT     H801    1 C80
CONECT     H861    1 O86
CONECT     H811    1 C81
CONECT     H871    1 O87
CONECT     H821    1 C82
CONECT     H881    1 O88
CONECT     H831    1 C83
CONECT     H891    1 O89
CONECT     H841    1 C84
CONECT     H842    1 C84
CONECT     H851    1 O85
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 N71
CONECT     H901    1 C90
CONECT     H961    1 O96
CONECT     H911    1 C91
CONECT     H971    1 O97
CONECT     H921    1 C92
CONECT     H981    1 O98
CONECT     H931    1 C93
CONECT     H991    1 O99
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 O95
END   
HET    CPQ            135
HETSYN     CPQ DEOXY-BIGCHAP
HETNAM     CPQ N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE
FORMUL      CPQ    C42 H75 N3 O15

RESIDUE   CPR     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   CL   N1
CONECT      CL     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    CPR             36
HETNAM     CPR 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
FORMUL      CPR    C10 H13 Cl1 N4 O7 P1 1+

RESIDUE   CPS    100
CONECT      C1     4 C2   C12  H1   H1A
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C5   C8   C20  H9
CONECT      C10    4 C5   H10 H10A H10B
CONECT      C11    4 C2   H11 H11A H11B
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C2   C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  O3   H17
CONECT      C18    4 C6   C17  C19  H18
CONECT      C19    4 C2   C3   C18  H19
CONECT      C20    4 C9   C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 C23  N1   O1
CONECT      C25    4 C26  N1   H25 H25A
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N2  H271 H272
CONECT      C28    4 N2   H28 H28A H28B
CONECT      C29    4 N2   H29 H29A H29B
CONECT      C30    4 C31  N2   H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  S    H32 H32A
CONECT      N1     3 C24  C25  HN1
CONECT      N2     4 C27  C28  C29  C30
CONECT      O1     1 C24
CONECT      O2     2 C13  HO2
CONECT      O3     2 C17  HO3
CONECT      O4     2 C4   HO4
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O1S    1 S
CONECT      S      4 C32  O2S  O3S  O1S
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H272    1 C27
CONECT     H262    1 C26
END   
HET    CPS            100
HETSYN     CPS CHAPS
HETNAM     CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONA
HETNAM   2 CPS TE
FORMUL      CPS    C32 H58 N2 O7 S1

RESIDUE   CPT     11
CONECT      PT1    4 N1   N2   CL2  CL1
CONECT      N1     4 PT1  H11  H12  H13
CONECT      N2     4 PT1  H21  H22  H23
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      CL2    1 PT1
CONECT      CL1    1 PT1
CONECT      H13    1 N1
CONECT      H23    1 N2
END   
HET    CPT             11
HETSYN     CPT diammine(dichloro)platinum
HETNAM     CPT Cisplatin
FORMUL      CPT    Cl2 H6 N2 Pt1

RESIDUE   CPU     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      N1     3 C9   C10  HN1
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 N1   C8   H92  H91
CONECT      C10    3 N1   O1   N2
CONECT      O1     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    CPU             43
HETNAM     CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
FORMUL      CPU    C16 H24 N2 O1

RESIDUE   CPV     48
CONECT      C      3 O    CA'  OXT
CONECT      N      3 CA   HN   H2
CONECT      O      1 C
CONECT      CA     4 N    CB   CH   H3
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CH     4 CA   OH   CB1  HH
CONECT      OH     2 CH   HOH
CONECT      CZ     4 CE1  CE2  HZ   HZA
CONECT      CA'    4 C    CB'  CB1  HA'
CONECT      CB'    4 CA'  CG1  CG2  H12
CONECT      CB1    4 CH   CA'  HB1 HB1A
CONECT      CD1    4 CG   CE1  HD1 HD1A
CONECT      CD2    4 CG   CE2  HD2 HD2A
CONECT      CE1    4 CZ   CD1  HE1 HE1A
CONECT      CE2    4 CZ   CD2  HE2 HE2A
CONECT      CG1    4 CB'  HG1 HG1A  H25
CONECT      CG2    4 CB'  HG2 HG2A HG2B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      H3     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HH     1 CH
CONECT      HOH    1 OH
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HA'    1 CA'
CONECT      H12    1 CB'
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H25    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    CPV             48
HETSYN     CPV (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet
HETSYN   2 CPV hyl)hexanoic acid
HETNAM     CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACI
HETNAM   2 CPV D
FORMUL      CPV    C15 H29 N1 O3

RESIDUE   CPW     30
CONECT      C1     4 N1   C9   H11  H12
CONECT      N1     3 C1   C2   C3
CONECT      C2     3 N1   N2   O1
CONECT      N2     3 C2   C5   HN2
CONECT      C3     3 N1   C4   C6
CONECT      O1     1 C2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 N2   C4   O2
CONECT      O2     1 C5
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT      C9     4 C1   C10  N3   H9
CONECT      C10    3 C9   O3   O4
CONECT      O3     2 C10  HO3
CONECT      O4     1 C10
CONECT      N3     3 C9  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CPW             30
HETNAM     CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[
HETNAM   2 CPW E]PYRIMIDIN-1-YL) PROIONIC ACID
FORMUL      CPW    C10 H13 N3 O4

RESIDUE   CPX     70
CONECT      O27    1 C26
CONECT      C17    4 C16  C12 H171 H172
CONECT      C16    4 C17  C12 H161 H162
CONECT      C12    4 C17  C16  C10  H12
CONECT      C26    3 O27  N4   N3
CONECT      N4     3 C26  C29  HN4
CONECT      C29    4 N4   C30  C28  H29
CONECT      C30    4 C29  C32 H301 H302
CONECT      C32    4 C30  C31 H321 H322
CONECT      C31    4 C32  C28 H311 H312
CONECT      C28    4 C29  C31 H281 H282
CONECT      N3     3 C26  C13  HN3
CONECT      C13    4 N3   C19  C14  H13
CONECT      C19    4 C13  C22  C18  H19
CONECT      C22    4 C19 H221 H222 H223
CONECT      C18    4 C19 H181 H182 H183
CONECT      C14    3 C13  O15  N2
CONECT      O15    1 C14
CONECT      N2     3 C14  C6   C7
CONECT      C6     4 N2   C8   C25  H6
CONECT      C8     4 C6   C9   N1   H8
CONECT      C9     4 C8   C7   H91  H92
CONECT      C7     4 N2   C9   H71  H72
CONECT      N1     3 C8   C10  HN1
CONECT      C10    3 C12  N1   O11
CONECT      O11    1 C10
CONECT      C25    4 C6   C24  C23  C20
CONECT      C24    3 C25  O5   H24
CONECT      O5     1 C24
CONECT      C23    4 C25  C21 H231 H232
CONECT      C21    4 C23  C20 H211 H212
CONECT      C20    4 C25  C21 H201 H202
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H12    1 C12
CONECT      HN4    1 N4
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    CPX             70
HETNAM     CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO
HETNAM   2 CPX }-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDIN
HETNAM   3 CPX YL]CYCLOPROPANECARBOXAMIDE
FORMUL      CPX    C24 H38 N4 O4

RESIDUE   CPY     43
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2 HCZ1 HCZ2
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N1   HM1  HM2
CONECT      N1     3 CM   C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HCZ1    1 CZ
CONECT     HCZ2    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    CPY             43
HETNAM     CPY 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ON
HETNAM   2 CPY E
FORMUL      CPY    C15 H24 N2 O2

RESIDUE   CPZ     19
CONECT      C11    3 C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   CL
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   C4
CONECT      C4     3 C6   C2   N3
CONECT      C2     3 C4   N1   H2
CONECT      N1     2 C2   C5
CONECT      C5     3 N1   N3   H5
CONECT      N3     3 C4   C5   HN3
CONECT      CL     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    CPZ             19
HETNAM     CPZ 4-(4-CHLOROPHENYL)IMIDAZOLE
FORMUL      CPZ    C9 H7 Cl1 N2

RESIDUE   CQ0     50
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAQ
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAR
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAC  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  NAJ  NAM
CONECT      NAJ    3 CAI  CAK  CAO
CONECT      CAK    3 NAJ  CAL  HAK
CONECT      CAL    3 CAG  CAK  HAL
CONECT      NAM    2 CAI  NAN
CONECT      NAN    2 NAM  CAO
CONECT      CAO    3 NAJ  NAN  CAP
CONECT      CAP    4 CAO  CAX  CAY  CAZ
CONECT      CAQ    4 CAB  HAQ HAQA HAQB
CONECT      CAR    3 CAE  NAS  OAW
CONECT      NAS    3 CAR  CAT HNAS
CONECT      CAT    4 NAS  CAU  CAV  HAT
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAT  CAU  HAV HAVA
CONECT      OAW    1 CAR
CONECT      CAX    4 CAP  HAX HAXA HAXB
CONECT      CAY    4 CAP  HAY HAYA HAYB
CONECT      CAZ    4 CAP  HAZ HAZA HAZB
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HNAS    1 NAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    CQ0             50
HETNAM     CQ0 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cy
HETNAM   2 CQ0 clopropyl-4-methylbenzamide
FORMUL      CQ0    C21 H24 N4 O1

RESIDUE   CQ1     41
CONECT      NY     1 NX
CONECT      NX     2 NY   NW
CONECT      NW     2 NX   CZ
CONECT      CZ     3 NW   CE1  CE2
CONECT      CE1    3 CZ   CD1  H2
CONECT      CD1    3 CE1  CG2  H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      CD2    3 CE2  CG2  H5
CONECT      CG2    3 CD1  CD2  CB2
CONECT      CB2    3 CG2  CA2  H7
CONECT      CA2    3 CB2  N2   C2
CONECT      N2     2 CA2  C1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  C1
CONECT      CA3    4 N3   C3   H8   H9
CONECT      C3     3 CA3  O3   O1
CONECT      O3     2 C3   H12
CONECT      C1     3 N2   N3   CA1
CONECT      CA1    4 C1   N1   CB1  H14
CONECT      N1     3 CA1  H15  H16
CONECT      CB1    4 CA1  CG1  OG1  H18
CONECT      CG1    4 CB1  H19  H20  H21
CONECT      OG1    2 CB1  H22
CONECT      H2     1 CE1
CONECT      H3     1 CD1
CONECT      H4     1 CE2
CONECT      H5     1 CD2
CONECT      H7     1 CB2
CONECT      H8     1 CA3
CONECT      H9     1 CA3
CONECT      O1     1 C3
CONECT      H12    1 O3
CONECT      H14    1 CA1
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H18    1 CB1
CONECT      H19    1 CG1
CONECT      H20    1 CG1
CONECT      H21    1 CG1
CONECT      H22    1 OG1
END   
HET    CQ1             41
HETSYN     CQ1 PEPTIDE DERIVED CHROMOPHORE
HETNAM     CQ1 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidoben
HETNAM   2 CQ1 zylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic aci
HETNAM   3 CQ1 d
FORMUL      CQ1    C15 H16 N6 O4

RESIDUE   CQ2     41
CONECT      CG1    4 CB1  H1   H2   H3
CONECT      CB1    4 CG1  OG1  CA1  H4
CONECT      OG1    2 CB1  H5
CONECT      CA1    4 CB1  N1   C1   H6
CONECT      N1     3 CA1  H7   H8
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   CA3  C2
CONECT      CA3    4 N3   C3   H13  H14
CONECT      C3     3 CA3  O3   O1
CONECT      O3     1 C3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CB2    3 CA2  CG2  H20
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CD2    3 CG2  CE2  H21
CONECT      CE2    3 CD2  CZ   H22
CONECT      CZ     3 CE2  NH   CE1
CONECT      NH     3 CZ   H23  H24
CONECT      CE1    3 CZ   CD1  H25
CONECT      CD1    3 CG2  CE1  H26
CONECT      H1     1 CG1
CONECT      H2     1 CG1
CONECT      H3     1 CG1
CONECT      H4     1 CB1
CONECT      H5     1 OG1
CONECT      H6     1 CA1
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H13    1 CA3
CONECT      H14    1 CA3
CONECT      O1     2 C3   H9
CONECT      H20    1 CB2
CONECT      H21    1 CD2
CONECT      H22    1 CE2
CONECT      H23    1 NH
CONECT      H24    1 NH
CONECT      H25    1 CE1
CONECT      H26    1 CD1
CONECT      H9     1 O1
END   
HET    CQ2             41
HETSYN     CQ2 PEPTIDE DERIVED CHROMOPHORE
HETNAM     CQ2 {(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydro
HETNAM   2 CQ2 xypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic aci
HETNAM   3 CQ2 d
FORMUL      CQ2    C15 H18 N4 O4

RESIDUE   CQ3     48
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C2   C3   HN
CONECT      O      1 C2
CONECT      CL     1 C10
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C8   C9   HN1
CONECT      O1     2 C15  C16
CONECT      C2     3 N    O    C1
CONECT      N2     2 C11  C12
CONECT      C3     3 N    C4   C8
CONECT      N3     2 C9   C12
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C12  C13  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C3   C7
CONECT      C9     3 N1   N3   C10
CONECT      C10    3 CL   C9   C11
CONECT      C11    3 N2   C10  H11
CONECT      C12    3 N2   N3   N4
CONECT      C13    4 N4   C14  C17  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 O1   C14  H15 H15A
CONECT      C16    4 O1   C17  H16 H16A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    CQ3             48
HETNAM     CQ3 N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]ami
HETNAM   2 CQ3 no]phenyl]propanamide
FORMUL      CQ3    C18 H22 Cl1 N5 O2

RESIDUE   CQ4      5
CONECT      O1     1 CR
CONECT      O2     1 CR
CONECT      CR     4 O1   O2   O3   O4
CONECT      O3     1 CR
CONECT      O4     1 CR
END   
HET    CQ4              5
HETSYN     CQ4 Dioxido(dioxo)chromium
HETNAM     CQ4 Chromate
FORMUL      CQ4    Cr1 O4 2-

RESIDUE   CQ5     71
CONECT      N      2 C2   C1
CONECT      C      3 C3   C1   H1
CONECT      O      1 C3
CONECT      O2     1 C16
CONECT      C16    3 O2   C17  N4
CONECT      C17    4 C16  C18  H2   H3
CONECT      C18    4 C17  C25  C19  H4
CONECT      C25    4 C18  H5   H6   H7
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H8
CONECT      C23    3 C24  C22  H9
CONECT      C22    3 C23  C21  H10
CONECT      C21    3 C22  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      N4     3 C16  C13  C14
CONECT      C13    4 N4   C12  H13  H14
CONECT      C12    4 C13  C5   H15  H16
CONECT      C14    4 N4   C15  H17  H18
CONECT      C15    4 C14  C5   H19  H20
CONECT      C5     4 C12  C15  O1   C4
CONECT      O1     2 C5   H21
CONECT      C4     4 C5   N1   H22  H23
CONECT      N1     3 C4   C3   C2
CONECT      C3     3 C    O    N1
CONECT      C2     3 N    N1   H24
CONECT      C1     3 N    C    N2
CONECT      N2     3 C1   C6   H25
CONECT      C6     4 N2   C7   H26  H27
CONECT      C7     4 C6   N3   H28  H29
CONECT      N3     3 C7   C11  C8
CONECT      C11    4 N3   C10  H31  H32
CONECT      C10    4 C11  C9   H33  H34
CONECT      C9     4 C10  C8   H35  H36
CONECT      C8     4 N3   C9   H37  H38
CONECT      H1     1 C
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C21
CONECT      H12    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 O1
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C2
CONECT      H25    1 N2
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H33    1 C10
CONECT      H34    1 C10
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 C8
CONECT      H38    1 C8
END   
HET    CQ5             71
HETNAM     CQ5 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-
HETNAM   2 CQ5 yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-o
HETNAM   3 CQ5 ne
FORMUL      CQ5    C26 H37 N5 O3

RESIDUE   CQ6     44
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 S    C2   C8
CONECT      O      1 S
CONECT      S      4 N    O    C1   O1
CONECT      C1     4 C    S    H1   H1A
CONECT      N1     2 C5   C6
CONECT      O1     1 S
CONECT      C2     4 N    C3   H2   H2A
CONECT      N2     2 C6   C7
CONECT      O2     2 C11  C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C6   C9   HN3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N1   N2   N3
CONECT      C7     3 N2   C4   C8
CONECT      C8     4 N    C7   H8   H8A
CONECT      C9     4 N3   C10  C13  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 O2   C10  H11 H11A
CONECT      C12    4 O2   C13  H12 H12A
CONECT      C13    4 C9   C12  H13 H13A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    CQ6             44
HETNAM     CQ6 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4
HETNAM   2 CQ6 -d]pyrimidin-2-amine
FORMUL      CQ6    C14 H22 N4 O3 S1

RESIDUE   CQ7     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N1   O1
CONECT      C3     3 C4   C6   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   O1   C7
CONECT      N1     2 C2   C3
CONECT      N2     3 C10  C11  H6
CONECT      N3     2 C13  C19
CONECT      O1     2 C2   C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 N2   C9   H8
CONECT      C11    3 N2   C12  N6
CONECT      C12    3 C9   C11  C13
CONECT      C13    3 N3   C12  O2
CONECT      C14    4 C15  O2   C18  H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      O2     2 C13  C14
CONECT      C28    4 O4   H12  H13  H14
CONECT      O4     2 C28  C21
CONECT      C21    3 O4   C22  C20
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C26  C24
CONECT      C26    3 C23  O3   N5
CONECT      O3     1 C26
CONECT      N5     3 C26  C27  H16
CONECT      C27    4 N5   H17  H18  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C20  H21
CONECT      C20    3 C21  C25  N4
CONECT      N4     3 C20  C19  H22
CONECT      C19    3 N3   N4   N6
CONECT      N6     2 C11  C19
CONECT      C16    4 C15  C17  H23  H24
CONECT      C17    4 C16  C18  H25  H26
CONECT      C18    4 C14  C17  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N2
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C22
CONECT      H16    1 N5
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 N4
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
END   
HET    CQ7             66
HETNAM     CQ7 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)
HETNAM   2 CQ7 -7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-met
HETNAM   3 CQ7 hylbenzamide
FORMUL      CQ7    C28 H28 N6 O4

RESIDUE   CQ8     46
CONECT      CL     1 C12
CONECT      C12    3 CL   C8   C11
CONECT      C8     3 C12  N1   C9
CONECT      N1     3 C8   C7   H1
CONECT      C7     3 N1   C6   C2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   C    H
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C11    3 C12  N2   H11
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C9   N3
CONECT      C9     3 C8   C10  H9
CONECT      N3     3 C10  C13  HA
CONECT      C13    4 N3   C17  C14  H13
CONECT      C17    4 C13  C16 H171 H172
CONECT      C16    4 C17  O1  H161 H162
CONECT      O1     2 C16  C15
CONECT      C15    4 O1   C14 H151 H152
CONECT      C14    4 C13  C15 H141 H142
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HA     1 N3
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    CQ8             46
HETNAM     CQ8 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N
HETNAM   2 CQ8 -methyl-benzamide
FORMUL      CQ8    C18 H21 Cl1 N4 O2

RESIDUE   CQ9     36
CONECT      C1     3 C2   C20  H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C23
CONECT      C7     4 N6   C8   C15  O35
CONECT      C8     4 C7   C9   O35  H36
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      C15    3 C7   O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H171
CONECT      C18    3 C3   N17  C19
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C1   C19 H201
CONECT      C23    4 N6  H231 H232 H233
CONECT      O35    2 C7   C8
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H36    1 C8
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    CQ9             36
HETNAM     CQ9 (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzo
HETNAM   2 CQ9 diazepine-3,2'-oxirane]-2,5-dione
FORMUL      CQ9    C17 H14 N2 O3

RESIDUE   CQA     47
CONECT      C1     3 C2   C6   CL
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N2
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N1   H9
CONECT      N1     2 C5   C9
CONECT      CL     1 C1
CONECT      N2     3 C7   C10  HN2
CONECT      C10    3 N2   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      O      2 C13  HO
CONECT      C16    4 C14  N3  H161 H162
CONECT      N3     3 C16  C17  C19
CONECT      C17    4 N3   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      HO     1 O
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CQA             47
HETSYN     CQA AMODIAQUINE; FLAVOQUINE
HETNAM     CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHY
HETNAM   2 CQA L]PHENOL
FORMUL      CQA    C20 H22 Cl N3 O

RESIDUE   CQB     40
CONECT      OAC    2 CAO  H1
CONECT      CAO    3 OAC  OAG  CAJ
CONECT      OAG    1 CAO
CONECT      CAJ    4 CAO  CAK  H2   H3
CONECT      CAK    4 CAJ  CAU  H4   H5
CONECT      CAU    4 CAK  CAQ  OAN  H6
CONECT      CAQ    3 CAU  OAI  OAE
CONECT      OAI    1 CAQ
CONECT      OAE    2 CAQ  H7
CONECT      OAN    2 CAU  CAR
CONECT      CAR    3 OAN  OAF  N
CONECT      OAF    1 CAR
CONECT      N      3 CAR  CA   H8
CONECT      CA     4 N    C    CB   H9
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H10
CONECT      CB     4 CA   CG   H11  H12
CONECT      CG     4 CB   CD2  CD1  H13
CONECT      CD2    4 CG   H14  H15  H16
CONECT      CD1    4 CG   H17  H18  H19
CONECT      H1     1 OAC
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAU
CONECT      H7     1 OAE
CONECT      H8     1 N
CONECT      H9     1 CA
CONECT      H10    1 O
CONECT      H11    1 CB
CONECT      H12    1 CB
CONECT      H13    1 CG
CONECT      H14    1 CD2
CONECT      H15    1 CD2
CONECT      H16    1 CD2
CONECT      H17    1 CD1
CONECT      H18    1 CD1
CONECT      H19    1 CD1
END   
HET    CQB             40
HETNAM     CQB (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene
HETNAM   2 CQB -pentan-2-yl]carbamoyloxy]pentanedioic acid
FORMUL      CQB    C12 H19 N1 O8

RESIDUE   CQC     45
CONECT      C10    3 C01  C11  O12
CONECT      C15    4 C23  N08  H1   H2
CONECT      C21    4 N17  H3   H4   H5
CONECT      C22    4 C19  H6   H7   H8
CONECT      C24    3 C23  C25  H9
CONECT      C26    3 C25  C27  H10
CONECT      C28    3 C23  C27  H11
CONECT      C01    3 C10  C02  C06
CONECT      C02    3 C01  C03  H12
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H14
CONECT      C07    3 C04  N08  O14
CONECT      C09    3 C05  N08  O13
CONECT      C11    3 C10  C16  C19
CONECT      C16    3 C11  N17  O20
CONECT      C19    3 C22  C11  N18
CONECT      C23    3 C15  C24  C28
CONECT      C25    3 C24  C26  H16
CONECT      C27    3 C26  C28  H17
CONECT      N08    3 C15  C07  C09
CONECT      N17    3 C21  C16  N18
CONECT      N18    2 C19  N17
CONECT      O12    2 C10  H15
CONECT      O13    1 C09
CONECT      O14    1 C07
CONECT      O20    1 C16
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C28
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C06
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H15    1 O12
END   
HET    CQC             45
HETNAM     CQC 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylide
HETNAM   2 CQC ne)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dion
HETNAM   3 CQC e
FORMUL      CQC    C21 H17 N3 O4

RESIDUE   CQD     38
CONECT      O      1 C
CONECT      C      3 O    CAS  CA
CONECT      CAS    3 C    NAM  CD2
CONECT      NAM    2 CAS  CAE
CONECT      CAE    3 NAM  CAD  H1
CONECT      CAD    3 CAE  CAF  H2
CONECT      CAF    3 CAD  CD2  H3
CONECT      CD2    3 CAS  CAF  CG
CONECT      CG     3 CD2  OD1  CB
CONECT      OD1    1 CG
CONECT      CB     3 CG   CL   CA
CONECT      CL     1 CB
CONECT      CA     3 C    CB   N
CONECT      N      3 CA   CAG  H6
CONECT      CAG    4 N    CAJ  H8   H9
CONECT      CAJ    4 CAG  NAV  H10  H11
CONECT      NAV    3 CAJ  CAK  CAL
CONECT      CAK    4 NAV  CAH  H13  H14
CONECT      CAH    4 CAK  OAO  H15  H16
CONECT      OAO    2 CAH  CAI
CONECT      CAI    4 OAO  CAL  H17  H18
CONECT      CAL    4 NAV  CAI  H19  H20
CONECT      H1     1 CAE
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H6     1 N
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAL
CONECT      H20    1 CAL
END   
HET    CQD             38
HETNAM     CQD 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,
HETNAM   2 CQD 8-dione
FORMUL      CQD    C15 H16 Cl1 N3 O3

RESIDUE   CQE     71
CONECT      F18    1 C13
CONECT      C13    3 F18  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F19  C17
CONECT      F19    1 C16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  S9
CONECT      S9     4 C12  O10  O11  N8
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N8     3 S9   C5   H8
CONECT      C5     3 N8   C6   C4
CONECT      C6     3 C5   F7   C1
CONECT      F7     1 C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C20
CONECT      C20    3 C1   N21  C24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C25  S23
CONECT      C25    4 C22  C30  C26  H25
CONECT      C30    4 C25  C29 H301 H302
CONECT      C29    4 C30  N28 H291 H292
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C29  C27  C37
CONECT      C37    4 N28  C38  C39  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C37  C38 H391 H392
CONECT      S23    2 C22  C24
CONECT      C24    3 C20  S23  C31
CONECT      C31    3 C24  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N34  H33
CONECT      N34    2 C33  C35
CONECT      C35    3 C36  N34  N40
CONECT      N40    3 C35  C41  H40
CONECT      C41    3 N40  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 C41 H431 H432 H433
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H8     1 N8
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H40    1 N40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    CQE             71
HETNAM     CQE N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-diflu
HETNAM   2 CQE orophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5
HETNAM   3 CQE -yl]pyridin-2-yl}acetamide
FORMUL      CQE    C30 H28 F3 N5 O3 S2

RESIDUE   CQF     50
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  C16
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  N11
CONECT      C06    3 C01  C05 H061
CONECT      C07    4 C04  C08  N22 H071
CONECT      C08    4 C07  C09 H082 H081
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    3 C09  N11  N12
CONECT      C14    3 C15  N11  N13
CONECT      C15    4 C14 H153 H151 H152
CONECT      C16    3 C02  C17  C20
CONECT      C17    3 C16  N18 H171
CONECT      C20    3 C16  N19 H201
CONECT      C21    4 N18 H212 H211 H213
CONECT      C23    3 C24  C28  N22
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27  CL2
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C23  C27 H281
CONECT      N11    3 C05  C10  C14
CONECT      N12    2 C10  N13
CONECT      N13    2 C14  N12
CONECT      N18    3 C17  C21  N19
CONECT      N19    2 C20  N18
CONECT      N22    3 C07  C23 H221
CONECT      CL2    1 C26
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H153    1 C15
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H221    1 N22
END   
HET    CQF             50
HETNAM     CQF (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyraz
HETNAM   2 CQF ol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]ben
HETNAM   3 CQF zazepin-6-amine
FORMUL      CQF    C22 H21 Cl1 N6

RESIDUE   CQG     12
CONECT      C4     3 C3   C    H4
CONECT      C3     3 C4   N    H3
CONECT      C2     3 C1   N    H2
CONECT      C1     3 C2   C    H1
CONECT      O      2 C    H
CONECT      C      3 C4   C1   O
CONECT      N      2 C3   C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H      1 O
END   
HET    CQG             12
HETNAM     CQG pyridin-4-ol
FORMUL      CQG    C5 H5 N1 O1

RESIDUE   CQH     63
CONECT      C11    3 C13  N10  O12
CONECT      C02    4 C03  C01  H1   H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C04  C08  N10
CONECT      C13    4 C11  C14  N18  H9
CONECT      C01    4 C02  H10  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  H16  H17  H18
CONECT      C17    4 C15  H19  H20  H21
CONECT      C19    3 C21  N18  O20
CONECT      C21    3 C19  C22  C34
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C33
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    3 C25  C31  S27
CONECT      C28    3 N30  O29  S27
CONECT      C31    3 C26  N30  O32
CONECT      C33    3 C24  C34  H26
CONECT      C34    3 C21  C33  H27
CONECT      N10    3 C11  C09  H28
CONECT      N18    3 C13  C19  H29
CONECT      N30    2 C28  C31
CONECT      O12    1 C11
CONECT      O20    1 C19
CONECT      O29    1 C28
CONECT      O32    1 C31
CONECT      S27    2 C26  C28
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C13
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 N10
CONECT      H29    1 N18
END   
HET    CQH             63
HETNAM     CQH 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylph
HETNAM   2 CQH enyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxida
HETNAM   3 CQH nylidene-1,3-thiazol-1-ium-4-olate
FORMUL      CQH    C26 H29 N3 O4 S1

RESIDUE   CQI    105
CONECT      C10    4 C11  H1   H20  H21
CONECT      C11    4 C10  C12  H23  H22
CONECT      C12    4 C11  C13  H24  H25
CONECT      O1     1 C16
CONECT      O2     2 C16  C17
CONECT      O3     2 C18  C19
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    4 C13  C15  H29  H28
CONECT      C15    4 C14  C16  H30  H31
CONECT      C16    3 O1   O2   C15
CONECT      C17    4 O2   C18  C23  H32
CONECT      C18    4 O3   C17  H34  H33
CONECT      C19    3 O3   C20  O4
CONECT      C20    4 C19  C21  H36  H35
CONECT      C21    4 C20  C22  H38  H37
CONECT      C22    4 C21  H40  H41  C2
CONECT      C23    4 C17  O5   H43  H42
CONECT      C24    4 O5   O6   C29  H44
CONECT      C25    4 O6   C26  C27  H45
CONECT      O4     1 C19
CONECT      O5     2 C23  C24
CONECT      O6     2 C24  C25
CONECT      C26    4 C25  S1   H46  H47
CONECT      S1     4 C26  O7   O8   O9
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      O9     2 S1   H48
CONECT      C27    4 C25  O10  C28  H49
CONECT      O10    2 C27  H50
CONECT      C28    4 C27  O11  C29  H51
CONECT      O11    2 C28  H52
CONECT      C29    4 C24  C28  O12  H53
CONECT      O12    2 C29  H54
CONECT      H1     1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H23    1 C11
CONECT      H22    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H29    1 C14
CONECT      H28    1 C14
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C17
CONECT      H34    1 C18
CONECT      H33    1 C18
CONECT      H36    1 C20
CONECT      H35    1 C20
CONECT      H38    1 C21
CONECT      H37    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H43    1 C23
CONECT      H42    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H49    1 C27
CONECT      H50    1 O10
CONECT      H51    1 C28
CONECT      H52    1 O11
CONECT      H53    1 C29
CONECT      H54    1 O12
CONECT      H48    1 O9
CONECT      C2     4 C22  C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C9     4 C8   C1   H10  H11
CONECT      C4     4 C3   C5   H12  H13
CONECT      C6     4 C5   C7   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C1     4 C9   C31  H18  H19
CONECT      C31    4 C1   C30  H39  H55
CONECT      C30    4 C31  C32  H56  H57
CONECT      C32    4 C30  H58  H59  H60
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H39    1 C31
CONECT      H55    1 C31
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C32
CONECT      H59    1 C32
CONECT      H60    1 C32
END   
HET    CQI            105
HETSYN     CQI sulfoquinovosyl diacylglycerol
HETNAM     CQI [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-3-butanoylo
HETNAM   2 CQI xy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-y
HETNAM   3 CQI l]methanesulfonic acid
FORMUL      CQI    C32 H60 O12 S

RESIDUE   CQJ     15
CONECT      C4     3 C5   O    N
CONECT      C5     3 C4   C1   H6
CONECT      C3     3 C2   N    H4
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C5   C2   C
CONECT      O      2 C4   H5
CONECT      N      2 C4   C3
CONECT      C      4 C1   H    H1   H2
CONECT      H6     1 C5
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H5     1 O
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    CQJ             15
HETNAM     CQJ 4-methylpyridin-2-ol
FORMUL      CQJ    C6 H7 N1 O1

RESIDUE   CQK     21
CONECT      CAG    3 CAL  NAE  NAF
CONECT      CAH    3 CAJ  CAN  NAI
CONECT      CAJ    3 CAH  CAL  H1
CONECT      CAK    3 CAM  NAI  H2
CONECT      CAL    3 CAG  CAJ  CAM
CONECT      CAM    3 CAK  CAL  H3
CONECT      CAN    3 CAH  NAO  OAB
CONECT      NAC    3 NAD  NAE  H4
CONECT      NAD    2 NAC  NAF
CONECT      NAE    2 CAG  NAC
CONECT      NAF    2 CAG  NAD
CONECT      NAI    2 CAH  CAK
CONECT      NAO    3 CAN  OAA  H5
CONECT      OAA    2 NAO  H6
CONECT      OAB    1 CAN
CONECT      H1     1 CAJ
CONECT      H2     1 CAK
CONECT      H3     1 CAM
CONECT      H4     1 NAC
CONECT      H5     1 NAO
CONECT      H6     1 OAA
END   
HET    CQK             21
HETNAM     CQK ~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2
HETNAM   2 CQK -carboxamide
FORMUL      CQK    C7 H6 N6 O2

RESIDUE   CQL     18
CONECT      OAA    2 CAJ HOAA
CONECT     CLAB    1 CAI
CONECT      IAC    1 CAK
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  NAH  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAI  CAK  HAG
CONECT      NAH    2 CAE  CAM
CONECT      CAI    3CLAB  CAG  CAL
CONECT      CAJ    3 OAA  CAK  CAM
CONECT      CAK    3 IAC  CAG  CAJ
CONECT      CAL    3 CAF  CAI  CAM
CONECT      CAM    3 NAH  CAJ  CAL
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    CQL             18
HETSYN     CQL Clioquinol
HETNAM     CQL 5-chloro-7-iodoquinolin-8-ol
FORMUL      CQL    C9 H5 Cl1 I1 N1 O1

RESIDUE   CQM     99
CONECT      C2     4 C1   C3   H1   H2
CONECT      C4     3 C3   O3   O4
CONECT      C6     4 C3   H3   H4   H5
CONECT      P2A    4 O5A  O4A  O3A  O6A
CONECT      O5A    1 P2A
CONECT      O4A    2 P2A  H6
CONECT      O3A    2 P2A  P1A
CONECT      O6A    2 P2A  CCP
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  H7
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H8   H9
CONECT      C4B    4 C5B  O4B  C3B  H10
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H11
CONECT      O3B    2 C3B  P3B
CONECT      C2B    4 C3B  O2B  C1B  H12
CONECT      O2B    2 C2B  H13
CONECT      C1B    4 O4B  C2B  N9A  H14
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  H15
CONECT      O9A    2 P3B  H16
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H17
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H18
CONECT      N6A    3 C6A  H19  H20
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H21  H22
CONECT      CDP    4 CBP  H23  H24  H25
CONECT      CEP    4 CBP  H26  H27  H28
CONECT      CAP    4 CBP  OAP  C9P  H29
CONECT      OAP    2 CAP  H30
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H31
CONECT      C7P    4 N8P  C6P  H32  H33
CONECT      C6P    4 C7P  C5P  H34  H35
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H36
CONECT      C3P    4 N4P  C2P  H37  H38
CONECT      C2P    4 C3P  S1P  H39  H40
CONECT      S1P    2 C2P  C1
CONECT      C1     3 C2   S1P  O2
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   C6   O7
CONECT      O7     2 C3   H41
CONECT      O3     1 C4
CONECT      O4     2 C4   H42
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
xxCONECT      H6     1 O4A
xxCONECT      H7     1 O2A
CONECT      H8     1 C5B
CONECT      H9     1 C5B
CONECT      H10    1 C4B
CONECT      H11    1 C3B
CONECT      H12    1 C2B
CONECT      H13    1 O2B
CONECT      H14    1 C1B
xxCONECT      H15    1 O8A
xxCONECT      H16    1 O9A
CONECT      H17    1 C2A
CONECT      H18    1 C8A
CONECT      H19    1 N6A
CONECT      H20    1 N6A
CONECT      H21    1 CCP
CONECT      H22    1 CCP
CONECT      H23    1 CDP
CONECT      H24    1 CDP
CONECT      H25    1 CDP
CONECT      H26    1 CEP
CONECT      H27    1 CEP
CONECT      H28    1 CEP
CONECT      H29    1 CAP
CONECT      H30    1 OAP
CONECT      H31    1 N8P
CONECT      H32    1 C7P
CONECT      H33    1 C7P
CONECT      H34    1 C6P
CONECT      H35    1 C6P
CONECT      H36    1 N4P
CONECT      H37    1 C3P
CONECT      H38    1 C3P
CONECT      H39    1 C2P
CONECT      H40    1 C2P
CONECT      H41    1 O7
CONECT      H42    1 O4
END   
HET    CQM             99
HETNAM     CQM Citramalyl-CoA
FORMUL      CQM    C26 H42 N7 O20 P3 S1

RESIDUE   CQN     61
CONECT      C1     4 C2   O1   H1   H2
CONECT      C10    4 C11  C9   H3   H4
CONECT      C11    4 C10  N2   H5   H6
CONECT      C12    4 C13  N3   H7   H8
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C13  C17  H13
CONECT      C19    3 C20  C24  N3
CONECT      C2     4 C1   C3   N2   H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C19  C23  H19
CONECT      C3     4 C2   N3   H20  H21
CONECT      C4     4 C5   O1   H22  H23
CONECT      C5     4 C4   C6   C7   H24
CONECT      C6     4 C5   H25  H26  H27
CONECT      C7     4 C5   H28  H29  H30
CONECT      C8     4 C9   N2   H31  H32
CONECT      C9     4 C10  C8   H33  H34
CONECT      N2     3 C11  C2   C8
CONECT      N3     3 C12  C19  C3
CONECT      O1     2 C1   C4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C2
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C9
CONECT      H34    1 C9
END   
HET    CQN             61
HETNAM     CQN Bepridil
FORMUL      CQN    C24 H34 N2 O1

RESIDUE   CQO     43
CONECT      C10    3 C06  C09  H1
CONECT      C13    3 C12  C14  H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C22    4 O21  H5   H6   H7
CONECT      C01    3 C02  C06  S15
CONECT      C02    3 C01  C03  C11
CONECT      C03    3 C02  C14  N04
CONECT      C05    3 C06  C07  N04
CONECT      C06    3 C10  C01  C05
CONECT      C07    3 C05  C08  H8
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  O20
CONECT      C11    3 C02  C12  H10
CONECT      C12    3 C13  C11  O21
CONECT      C14    3 C13  C03  H11
CONECT      C16    4 C17  S15  H12  H13
CONECT      C18    4 C17  N19  H14  H15
CONECT      C23    4 O20  H16  H17  H18
CONECT      N04    2 C03  C05
CONECT      N19    3 C18  H19  H20
CONECT      O20    2 C09  C23
CONECT      O21    2 C22  C12
CONECT      S15    2 C01  C16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N19
CONECT      H20    1 N19
END   
HET    CQO             43
HETNAM     CQO 3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
FORMUL      CQO    C18 H20 N2 O2 S1

RESIDUE   CQP     51
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C29
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C10  C31  H8
CONECT      C10    4 C8   N10 H101 H102
CONECT      N10    3 C10  C13  H10
CONECT      C13    4 N10  C14  C31  H13
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      C29    3 C5   C30  H29
CONECT      C31    4 C8   C13 H311 H312
CONECT      C30    3 C2   C29  H30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H30    1 C30
END   
HET    CQP             51
HETNAM     CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANE
HETNAM   2 CQP SULFONYL)ISOQUINOLINE
FORMUL      CQP    C21 H22 Cl1 N3 O3 S1

RESIDUE   CQQ     66
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  C09
CONECT      N08    2 C07  C12
CONECT      C09    3 C07  C10  H5
CONECT      C10    3 C09  N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  N13
CONECT      N13    3 C12  C14  H7
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C14  C19  H8
CONECT      C16    3 C14  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C15  C18  N20
CONECT      N20    3 C19  C21  H12
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C28  H14
CONECT      C26    3 C23  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C25  C27  N29
CONECT      N29    3 C28  C30  H17
CONECT      C30    3 N29  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  C33  H18  H19
CONECT      C33    4 C32  C34  H20  H30
CONECT      C34    4 C33  N35  H21  H22
CONECT      N35    3 C34  C36  C37
CONECT      C36    4 N35  H24  H25  H26
CONECT      C37    4 N35  H27  H28  H29
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 N20
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 N29
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C33
END   
HET    CQQ             66
HETNAM     CQQ 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-
HETNAM   2 CQQ 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
FORMUL      CQQ    C28 H29 N7 O2

RESIDUE   CQR     33
CONECT      N      3 CA1  HN1  HN2
CONECT      CA1    4 N    C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    CQR             33
HETSYN     CQR CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,
HETNAM   2 CQR 5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CQR    C13 H13 N3 O4

RESIDUE   CQS     43
CONECT      C10    3 C11  N09  O13
CONECT      C11    4 C10  N12 H112 H111
CONECT      C14    3 N12  N15 H141
CONECT      C16    3 C17  C18  N15
CONECT      C17    3 C16  N12  N21
CONECT      C18    3 C16  N19  N22
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  S23
CONECT      C07    4 C03  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      C20    3 N19  N21 H201
CONECT      N09    3 C10  C08 H091
CONECT      N12    3 C11  C14  C17
CONECT      N15    2 C14  C16
CONECT      N19    2 C18  C20
CONECT      N21    2 C17  C20
CONECT      N22    3 C18 H222 H221
CONECT      N26    3 S23 H261 H262
CONECT      O13    1 C10
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      S23    4 C06  N26  O24  O25
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H201    1 C20
CONECT     H091    1 N09
CONECT     H222    1 N22
CONECT     H221    1 N22
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    CQS             43
HETNAM     CQS 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl
HETNAM   2 CQS ]acetamide
FORMUL      CQS    C15 H17 N7 O3 S1

RESIDUE   CQT     42
CONECT      CAA    4 CAE  OAB  H1   H2
CONECT      CAC    4 CAD  OAB  H3   H4
CONECT      CAD    4 CAC  NAF  H5   H6
CONECT      CAE    4 CAA  NAF  H7   H8
CONECT      CAG    4 CAV  NAU  H9   H10
CONECT      CAM    3 CAR  NAK  NAL
CONECT      CAN    3 CAP  CAT  NAO
CONECT      CAP    3 CAN  CAR  H11
CONECT      CAQ    3 CAS  NAO  H12
CONECT      CAR    3 CAM  CAP  CAS
CONECT      CAS    3 CAQ  CAR  H13
CONECT      CAT    3 CAN  NAU  OAH
CONECT      CAV    4 CAG  CAW  H14  H15
CONECT      CAW    4 CAV  NAF  H16  H17
CONECT      NAF    3 CAD  CAE  CAW
CONECT      NAI    3 NAJ  NAK  H19
CONECT      NAJ    2 NAI  NAL
CONECT      NAK    2 CAM  NAI
CONECT      NAL    2 CAM  NAJ
CONECT      NAO    2 CAN  CAQ
CONECT      NAU    3 CAG  CAT  H20
CONECT      OAB    2 CAA  CAC
CONECT      OAH    1 CAT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAS
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 CAW
CONECT      H17    1 CAW
CONECT      H19    1 NAI
CONECT      H20    1 NAU
END   
HET    CQT             42
HETNAM     CQT ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol
HETNAM   2 CQT -5-yl)pyridine-2-carboxamide
FORMUL      CQT    C14 H19 N7 O2

RESIDUE   CQU     35
CONECT      N3     3 C7   C1   HN3
CONECT      C7     3 N3   C13  C12
CONECT      C6     3 C2   C11  H6
CONECT      C13    3 C7   C16  H13
CONECT      C21    3 C22  N18  N20
CONECT      C8     3 N10  N4   H8
CONECT      C16    3 C13  C19  H16
CONECT      C19    3 C16  C15  H19
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N18    3 C21  C14 HN18
CONECT      N20    2 C21  N17
CONECT      N17    2 N20  C14
CONECT      C14    3 N18  N17  C12
CONECT      C12    3 C7   C14  C15
CONECT      C15    3 C19  C12  H15
CONECT      C1     3 N3   C2   N4
CONECT      C2     3 C6   C1   C5
CONECT      C5     3 C2   N9   N10
CONECT      N9     3 C5   C11  HN9
CONECT      C11    3 C6   N9   H11
CONECT      N10    2 C8   C5
CONECT      N4     2 C8   C1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN18    1 N18
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H11    1 C11
END   
HET    CQU             35
HETNAM     CQU N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo
HETNAM   2 CQU [2,3-d]pyrimidin-4-amine
FORMUL      CQU    C15 H13 N7

RESIDUE   CQV     26
CONECT      C9     3 C7   O    O1
CONECT      C8     3 C4   N    H11
CONECT      C7     3 C9   C6   N
CONECT      C4     3 C8   C5   C3
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C7   C5   H10
CONECT      C3     4 C4   C2   H7   H8
CONECT      C2     4 C3   C1   H6   H5
CONECT      C1     4 C2   C    H4   H3
CONECT      O      1 C9
CONECT      O1     2 C9   H12
CONECT      N      2 C8   C7
CONECT      C      4 C1   H2   H1   H
CONECT      H11    1 C8
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H12    1 O1
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
END   
HET    CQV             26
HETNAM     CQV 5-butylpyridine-2-carboxylic acid
FORMUL      CQV    C10 H13 N1 O2

RESIDUE   CQW     30
CONECT      C7     3 C13  N5   N8
CONECT      C9     3 N8   N11  H9
CONECT      C13    3 C7   C2   C12
CONECT      C21    3 C18  C27  N22
CONECT      N5     3 C7   C3   HN5
CONECT      C18    4 C21  C15  H18 H18A
CONECT      CL1    1 C2
CONECT      C2     3 C13  CL1  C3
CONECT      C3     3 N5   C2   H3
CONECT      N8     2 C7   C9
CONECT      C12    3 C13  N11  N14
CONECT      N11    2 C9   C12
CONECT      N14    3 C12  C28  C15
CONECT      C28    4 N14  C27  H28 H28A
CONECT      C27    3 C21  C28  N26
CONECT      N26    2 C27  C24
CONECT      C24    3 N26  N22  H24
CONECT      N22    3 C21  C24 HN22
CONECT      C15    4 C18  N14  H15 H15A
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H3     1 C3
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H24    1 C24
CONECT     HN22    1 N22
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    CQW             30
HETNAM     CQW 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-te
HETNAM   2 CQW trahydro-1H-imidazo[4,5-c]pyridine
FORMUL      CQW    C12 H11 Cl1 N6

RESIDUE   CQX     61
CONECT      C1     4 C2   C6   O49  H1
CONECT      C2     4 C1   C3   O55  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C57  H4
CONECT      C6     4 C1   O5   O16  H5
CONECT      O49    2 C1   H6
CONECT      O55    2 C2   H7
CONECT      O7     2 C3   H8
CONECT      O5     2 C4   C6
CONECT      C57    4 C4   O61  H9   H10
CONECT      O61    2 C57  H11
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19  H12  H13
CONECT      C19    4 C18  O22  H14  H15
CONECT      O22    2 C19  C25
CONECT      C25    4 O22  C28  H16  H17
CONECT      C28    4 C25  C31  H18  H19
CONECT      C31    4 C28  C34  H20  H21
CONECT      C34    4 C31  C37  H22  H23
CONECT      C37    4 C34  C40  H24  H25
CONECT      C40    4 C37  C43  H26  H27
CONECT      C43    4 C40  C46  H28  H29
CONECT      C46    4 C43  C49  H30  H31
CONECT      C49    4 C46  C52  H32  H33
CONECT      C52    4 C49  H34  H35  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 O49
CONECT      H7     1 O55
CONECT      H8     1 O7
CONECT      H9     1 C57
CONECT      H10    1 C57
CONECT      H11    1 O61
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C40
CONECT      H27    1 C40
CONECT      H28    1 C43
CONECT      H29    1 C43
CONECT      H30    1 C46
CONECT      H31    1 C46
CONECT      H32    1 C49
CONECT      H33    1 C49
CONECT      H34    1 C52
CONECT      H35    1 C52
CONECT      H36    1 C52
END   
HET    CQX             61
HETSYN     CQX 3-Oxatridecyl-alpha-D-mannopyranoside
HETNAM     CQX (2S,3S,4S,5S,6R)-2-(2-decoxyethoxy)-6-(hydroxymethyl)ox
HETNAM   2 CQX ane-3,4,5-triol
FORMUL      CQX    C18 H36 O7

RESIDUE   CQY     56
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      C04    3 C05  C08  O03
CONECT      C05    3 C04  C09  S06
CONECT      C07    3 C08  S06  H6
CONECT      C08    3 C04  C07  H7
CONECT      C09    3 C05  N11  O10
CONECT      C12    4 C13  N11  H8   H9
CONECT      C13    4 C12  N14  H10  H11
CONECT      C15    4 C16  N14  H12  H13
CONECT      C16    4 C15  N11  H14  H15
CONECT      C17    3 C18  C22  N14
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  N28
CONECT      C21    3 C20  C22  N23
CONECT      C22    3 C17  C21  H18
CONECT      C24    4 C25  N23  H19  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      C26    4 C25  C27  H23  H24
CONECT      C27    4 C26  N23  H25  H26
CONECT      N11    3 C09  C12  C16
CONECT      N14    3 C13  C15  C17
CONECT      N23    3 C21  C24  C27
CONECT      N28    3 C20  O29  O30
CONECT      O03    2 C02  C04
CONECT      O10    1 C09
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT      S06    2 C05  C07
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
END   
HET    CQY             56
HETNAM     CQY (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)p
HETNAM   2 CQY henyl]piperazin-1-yl}methanone
FORMUL      CQY    C21 H26 N4 O4 S1

RESIDUE   CQZ     26
CONECT      CAA    3 CAB  CAC  H1
CONECT      CAB    3 CAA  NAD  NAJ
CONECT      CAC    3 CAA  CAE  CAG
CONECT      CAE    3 CAC  CAF  H2
CONECT      CAF    3 CAE  NAD  H3
CONECT      CAG    3 CAC  OAH  OAI
CONECT      CAK    4 CAL  NAJ  H4   H5
CONECT      CAL    4 CAK  CAM  H6   H7
CONECT      CAM    4 CAL  OAN  H8   H9
CONECT      NAD    2 CAB  CAF
CONECT      NAJ    3 CAB  CAK  H10
CONECT      OAH    2 CAG  H11
CONECT      OAI    1 CAG
CONECT      OAN    2 CAM  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 NAJ
CONECT      H11    1 OAH
CONECT      H12    1 OAN
END   
HET    CQZ             26
HETNAM     CQZ 2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
FORMUL      CQZ    C9 H12 N2 O3

RESIDUE    CR      1
END   
HET    CR               1
HETNAM     CR  CHROMIUM ION
FORMUL      CR     Cr1 3+

RESIDUE   CR0     40
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C1     4 CA1  N2   N3   OE1
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      OE1    2 C1   HE1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE1    1 OE1
END   
HET    CR0             40
HETSYN     CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)
HETSYN   2 CR0 -4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (T
HETSYN   3 CR0 HR-LEU-GLY)
HETNAM     CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO
HETNAM   2 CR0 -2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE
FORMUL      CR0    C12 H21 N3 O4

RESIDUE   CR1     31
CONECT      C2     4 O2   C1   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   H1
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   O8
CONECT      O7     1 C7
CONECT      C8     4 O8   H81  H82  H83
CONECT      O8     2 C7   C8
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1N2    1 N2
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CR1             31
HETSYN     CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE; N-(met
HETSYN   2 CR1 hoxycarbonyl)-beta-D-glucosylamine; N-(methoxycarbonyl)
HETSYN   3 CR1 -D-glucosylamine; N-(methoxycarbonyl)-glucosylamine
HETNAM     CR1 N-(methoxycarbonyl)-beta-D-glucopyranosylamine
FORMUL      CR1    C8 H15 N1 O7

RESIDUE   CR2     33
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    CR2             33
HETSYN     CR2 CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CR2 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-
HETNAM   2 CR2 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      CR2    C13 H13 N3 O4

RESIDUE   CR3     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    CR3             46
HETSYN     CR3 CRA_10433
HETNAM     CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTY
HETNAM   2 CR3 LOXY)BENZENOLATE
FORMUL      CR3    C20 H21 N3 O2

RESIDUE   CR4     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    CR4             31
HETSYN     CR4 CRA_1144
HETNAM     CR4 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENO
HETNAM   2 CR4 LATE
FORMUL      CR4    C14 H12 N4 O1

RESIDUE   CR5     24
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    C1  HA11 HA12
CONECT      C1     4 CA1  N2   N3   O4
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     2 C2   HO2
CONECT      CA2    3 N2   C2   O5
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O3   OXT
CONECT      O3     1 C
CONECT      O4     2 C1   HO4
CONECT      O5     1 CA2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    CR5             24
HETNAM     CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)
HETNAM   2 CR5 -2,5-DIHYDRO-1H-IMIDAZOL-3-IUM
FORMUL      CR5    C6 H10 N3 O5 1+

RESIDUE   CR6     34
CONECT      N1     3 C9  H1N1 H2N1
CONECT      C2     4 O2   C1   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   C9
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 N1   C1   O9
CONECT      O9     1 C9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1N2    1 N2
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CR6             34
HETNAM     CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAM
HETNAM   2 CR6 IDE
FORMUL      CR6    C9 H16 N2 O7

RESIDUE   CR7     47
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD  HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   O1
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      CD     4 CG1  CE  HD1A HD2A
CONECT      CE     4 CD   NZ  HE1A HE2A
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      O1     2 C3   HO1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HO1    1 O1
END   
HET    CR7             47
HETSYN     CR7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDEN
HETNAM   2 CR7 E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CR7    C17 H22 N4 O4

RESIDUE   CR8     42
CONECT      C1     3 C2   C4   O3
CONECT      C2     3 C1   C6   H2
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C12  N15
CONECT      C10    3 N11  N22  H10
CONECT      O3     1 C1
CONECT      N11    2 C10  C23
CONECT      C12    3 C9   N13  O25
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  N15  C16
CONECT      N15    2 C9   C14
CONECT      C20    4 C21  C16 H201 H202
CONECT      C21    3 C20  N22  C23
CONECT      N22    3 C10  C21  H22
CONECT      C23    3 N11  C21  H23
CONECT      O25    1 C12
CONECT      N      3 C16  H1   H2A
CONECT      C16    4 C14  C20  N    H16
CONECT      C      3 C17  OXT  O19
CONECT      C17    4 N13  C   H171 H172
CONECT      OXT    2 C    HXT
CONECT      O19    1 C
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H1     1 N
CONECT      H2A    1 N
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HXT    1 OXT
END   
HET    CR8             42
HETSYN     CR8 CHROMOPHORE (HIS-TYR-GLY)
HETNAM     CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)
HETNAM   2 CR8 -4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDA
HETNAM   3 CR8 ZOL-5-OLATE
FORMUL      CR8    C17 H16 N5 O4 1-

RESIDUE   CR9     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C6B
CONECT      C1B    4 C2B  C6B  C1A  H1B
CONECT      C2B    4 C1B  C3B  H2A  H2B
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C4B  C6B  H5A  H5B
CONECT      C6B    4 O5'  C1B  C5B  H6B
CONECT      C1A    4 C1B H1AA H1AB H1AC
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H2B    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT     H1AC    1 C1A
END   
HET    CR9             51
HETSYN     CR9 CRA_11092
HETNAM     CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 CR9 L}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE
FORMUL      CR9    C21 H23 F1 N4 O2

RESIDUE   CRA     35
CONECT      N1     3 C9  H1N1 H2N1
CONECT      C2     4 O2   C1   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   C9
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   O8
CONECT      O7     1 C7
CONECT      C8     4 O8   H81  H82  H83
CONECT      O8     2 C7   C8
CONECT      C9     3 N1   C1   O9
CONECT      O9     1 C9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1N2    1 N2
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CRA             35
HETNAM     CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANO
HETNAM   2 CRA SONAMIDE
FORMUL      CRA    C9 H16 N2 O8

RESIDUE   CRB     32
CONECT      C1     3 O11  O12  C2
CONECT      O11    2 C1   HOB
CONECT      O12    1 C1
CONECT      C2     4 C1   O2   C3   C8
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   P1   H71  H72
CONECT      C8     4 C2   C6   H81  H82
CONECT      P1     4 C7   O91  O92  O93
CONECT      O91    1 P1
CONECT      O92    2 P1  HOP2
CONECT      O93    2 P1  HOP3
CONECT      HOB    1 O11
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HOP2    1 O92
xxCONECT     HOP3    1 O93
END   
HET    CRB             32
HETSYN     CRB CARBAPHOSPHONATE
HETNAM     CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,
HETNAM   2 CRB 3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID
FORMUL      CRB    C8 H15 O8 P1

RESIDUE   CRC     32
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CRC             32
HETNAM     CRC CAPRIC ACID
FORMUL      CRC    C10 H20 O2

RESIDUE   CRD     11
CONECT      CC1    4 CC2 HC11 HC12 HC13
CONECT      CC2    3 CC1  CC3  HC2
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  OC1  HC4
CONECT      OC1    1 CC4
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT     HC13    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
END   
HET    CRD             11
HETSYN     CRD CROTONALDEHYDE
HETNAM     CRD (2E)-BUT-2-ENAL
FORMUL      CRD    C4 H6 O1

RESIDUE   CRE     39
CONECT      C1     4 C2   C12  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 C3   C6   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    CRE             39
HETSYN     CRE 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
HETNAM     CRE GERMACRENE A
FORMUL      CRE    C15 H24

RESIDUE   CRF     43
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HOG
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  NE1  HD1
CONECT      CD2    3 CG2  CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HOG    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      OXT    2 C3   HXT
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    CRF             43
HETNAM     CRF [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3
HETNAM   2 CRF -ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acet
HETNAM   3 CRF ic acid
FORMUL      CRF    C17 H18 N4 O4

RESIDUE   CRG     36
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HG1O
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD2  ND1
CONECT      CD2    3 CG2  NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      ND1    2 CG2  CE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG1O    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    CRG             36
HETNAM     CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYL
HETNAM   2 CRG ENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      CRG    C12 H15 N5 O4

RESIDUE   CRH     52
CONECT      C1     3 C2   C13  O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C14  H41  H42
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C12  O8
CONECT      C9     3 C12  C13  O9
CONECT      C10    3 C11  C14  H10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      C15    4 C7  H151 H152 H153
CONECT      O1     1 C1
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      C1'    4 C3   C2'  O1'  H1'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C4M  O4'  H4'
CONECT      C1M    4 O1' H1'1 H1'2 H1'3
CONECT      C4M    4 C4' H4'1 H4'2 H4'3
CONECT      O1'    2 C1'  C1M
CONECT      O2'    1 C2'
CONECT      O3'    2 C3'  HO3
CONECT      O4'    2 C4'  HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H1'1    1 C1M
CONECT     H1'2    1 C1M
CONECT     H1'3    1 C1M
CONECT     H4'1    1 C4M
CONECT     H4'2    1 C4M
CONECT     H4'3    1 C4M
CONECT      HO3    1 O3'
CONECT      HO4    1 O4'
END   
HET    CRH             52
HETNAM     CRH 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 CRH OXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
FORMUL      CRH    C21 H24 O7

RESIDUE   CRI     54
CONECT      N      3 OH   C    HN
CONECT      OH     2 N    HO1
CONECT      O      1 C
CONECT      C      3 N    O    C2
CONECT      C1     3 C2   C6   H7
CONECT      C2     3 C    C1   C3
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H10
CONECT      C11    3 C5   C12  C16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C14  N31
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  H19
CONECT      C20    3 C15  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C27
CONECT      C23    4 N22  H24  H25  H26
CONECT      C27    4 N22  H28  H29  H30
CONECT      N31    3 C13  C33  H32
CONECT      C33    3 N31  O34  C40
CONECT      O34    1 C33
CONECT      C35    3 C36  C40  H43
CONECT      C36    3 C35  C37  H44
CONECT      C37    3 C36  C38  C45
CONECT      C38    3 C37  C39  H41
CONECT      C39    3 C38  C40  H42
CONECT      C40    3 C33  C35  C39
CONECT      C45    4 C37  H46  H47  H48
CONECT      HN     1 N
CONECT      HO1    1 OH
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H32    1 N31
CONECT      H43    1 C35
CONECT      H44    1 C36
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H46    1 C45
CONECT      H47    1 C45
CONECT      H48    1 C45
END   
HET    CRI             54
HETNAM     CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC AC
HETNAM   2 CRI ID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
FORMUL      CRI    C24 H23 N3 O4

RESIDUE   CRJ     55
CONECT      C2     3 C1   C3   F7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   C10  H8
CONECT      F7     1 C2
CONECT      N9     3 C8   C11  HN9
CONECT      C10    4 C8   F29  F30  F31
CONECT      C11    4 N9   C12  C13  H11
CONECT      C12    3 C11  N16  O17
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    4 C13  C15  O27  O28
CONECT      C15    4 S14  C18 H151 H152
CONECT      N16    3 C12  C24 HN16
CONECT      O17    1 C12
CONECT      C18    4 C15  C19  N22  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  N22  O23
CONECT      N22    3 C18  C21 HN22
CONECT      O23    1 C21
CONECT      C24    4 N16  C25  C26  C32
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C24  C25 H261 H262
CONECT      O27    1 S14
CONECT      O28    1 S14
CONECT      F29    1 C10
CONECT      F30    1 C10
CONECT      F31    1 C10
CONECT      N33    1 C32
CONECT      C32    2 C24  N33
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN22    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    CRJ             55
HETSYN     CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANE
HETSYN   2 CRJ SULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYL
HETSYN   3 CRJ AMINO]-PROPIONAMIDE
HETNAM     CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]M
HETNAM   2 CRJ ETHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROP
HETNAM   3 CRJ HENYL)ETH YL]-L-ALANINAMIDE
FORMUL      CRJ    C20 H22 F4 N4 O4 S1

RESIDUE   CRK     38
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  N3   O2
CONECT      C3     3 CA3  O3   H3
CONECT      CA1    3 C1   CB   O1
CONECT      CA2    3 C2   CB2  N2
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      CB     4 CA1  CG   HB1 HB2A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CZ     3 CE2  CE1  OH
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      O1     1 CA1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      OH     1 CZ
CONECT      SD     2 CE   CG
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB
CONECT     HB2A    1 CB
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
END   
HET    CRK             38
HETNAM     CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOE
HETNAM   2 CRK THYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOL
HETNAM   3 CRK ATE
FORMUL      CRK    C16 H15 N2 O4 S1 1-

RESIDUE   CRL     58
CONECT      N1     3 C1   C6   HN1
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 N2   C4   H51  H52
CONECT      C6     4 N1   C7   C14  H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     4 N3   C9   C10  C13
CONECT      C9     2 C8   N4
CONECT      N4     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  S1  H111 H112
CONECT      S1     4 C11  O4   O5   C12
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C12    4 S1   C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    4 C6   SI1 H141 H142
CONECT      SI1    4 C14  C15  C16  C17
CONECT      C15    4 SI1 H151 H152 H153
CONECT      C16    4 SI1 H161 H162 H163
CONECT      C17    4 SI1 H171 H172 H173
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    CRL             58
HETNAM     CRL N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-
HETNAM   2 CRL 4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPH
HETNAM   3 CRL OLINE-4-CARBOXAMIDE
FORMUL      CRL    C17 H30 N4 O5 S1 Si1

RESIDUE   CRM     45
CONECT      C2     3 O15  N3   N1
CONECT      O15    1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N10  C5
CONECT      N10    3 C4   C17  C9
CONECT      C17    4 N10  C18 H171 H172
CONECT      C18    4 C17  C20  O19  H18
CONECT      C20    4 C18  C22  O21  H20
CONECT      C22    4 C20  C25  O23  H22
CONECT      C25    4 C22  O26 H251 H252
CONECT      O26    2 C25  H26
CONECT      O23    2 C22  H23
CONECT      O21    2 C20  H21
CONECT      O19    2 C18  H19
CONECT      C9     3 N10  O16  C8
CONECT      O16    1 C9
CONECT      C8     3 C9   C11  N7
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O28  O27
CONECT      O28    2 C13  H28
CONECT      O27    1 C13
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O14  N1
CONECT      O14    1 C6
CONECT      N1     3 C2   C6   H1
CONECT      H3     1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H28    1 O28
CONECT      H1     1 N1
END   
HET    CRM             45
HETSYN     CRM CARBOXYETHYLLUMAZINE
HETNAM     CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIO
HETNAM   2 CRM XO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID
FORMUL      CRM    C14 H18 N4 O9

RESIDUE   CRN     18
CONECT      O9     2 C7   HO9
CONECT      C7     3 O9   O8   C5
CONECT      O8     1 C7
CONECT      C5     4 C7   N1   H51  H52
CONECT      N1     3 C5   C4   C2
CONECT      C4     4 N1   H41  H42  H43
CONECT      C2     3 N1   N6   N3
CONECT      N6     2 C2   HN6
CONECT      N3     3 C2  HN31 HN32
CONECT      HO9    1 O9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN6    1 N6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CRN             18
HETSYN     CRN CREATINE
HETNAM     CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
FORMUL      CRN    C4 H9 N3 O2

RESIDUE   CRO     40
CONECT      N1     3 CA1 HN11  H2
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT      H2     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    CRO             40
HETSYN     CRO PEPTIDE DERIVED CHROMOPHORE
HETNAM     CRO {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl
HETNAM   2 CRO idene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      CRO    C15 H17 N3 O5

RESIDUE   CRP     38
CONECT      CL0    1 C4'
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 CL0  C3'  C5'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1'  C8'  N    H7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N      3 C7'  C    HN
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   C3   C5
CONECT      C2     4 C1   C3   CL1  CL2
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      CL1    1 C2
CONECT      CL2    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CRP             38
HETSYN     CRP CARPROPAMID
HETNAM     CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]
HETNAM   2 CRP -1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE
FORMUL      CRP    C15 H18 Cl3 N1 O1

RESIDUE   CRQ     41
CONECT      N      2 CA1  HN1
CONECT      CA1    3 N    CB1  C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD3 HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE1    1 CD3
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CD3    3 CG1  OE1  NE1
CONECT      NE1    3 CD3 HE11 HE12
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT      HXT    1 OXT
END   
HET    CRQ             41
HETSYN     CRQ CHROMOPHORE (GLN-TYR-GLY)
HETNAM     CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDEN
HETNAM   2 CRQ E)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      CRQ    C16 H16 N4 O5

RESIDUE   CRR     44
CONECT      C5     3 C4   C20  C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C20  H1
CONECT      C20    3 C5   C1   N3
CONECT      N3     3 C20  C19  HN3
CONECT      C19    3 N3   C6   H19
CONECT      C6     3 C5   C19  C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C36  N1
CONECT      C36    3 C8   O39  O40
CONECT      O39    1 C36
CONECT      O40    2 C36 HO40
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   C35  C10
CONECT      C35    3 C9   O37  O38
CONECT      O37    1 C35
CONECT      O38    2 C35 HO38
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  N2
CONECT      N2     3 C17  C18  HN2
CONECT      C18    3 C11  N2   H18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT     HO40    1 O40
CONECT      HN1    1 N1
CONECT     HO38    1 O38
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
END   
HET    CRR             44
HETSYN     CRR CHROMOPYRROLIC ACID
HETNAM     CRR 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
FORMUL      CRR    C22 H15 N3 O4

RESIDUE   CRS     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
END   
HET    CRS             16
HETNAM     CRS M-CRESOL
FORMUL      CRS    C7 H8 O1

RESIDUE   CRT    104
CONECT      C1M    4 O1  H1M1 H1M2 H1M3
CONECT      O1     2 C1M  C1
CONECT      C1     4 O1   C2   C3   C4
CONECT      C2     4 C1  H21A H22A  H23
CONECT      C3     4 C1  H31A H32A  H33
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  C40  O2
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      O2     2 C38  C2M
CONECT      C2M    4 O2  H2M1 H2M2 H2M3
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
END   
HET    CRT            104
HETSYN     CRT RHODOVIOLASCIN
HETNAM     CRT SPIRILLOXANTHIN
FORMUL      CRT    C42 H60 O2

RESIDUE   CRU     40
CONECT      OE1    1 CD3
CONECT      CD3    3 OE1  OE2  CG1
CONECT      OE2    2 CD3 HE21
CONECT      CG1    4 CD3  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    3 CB1  N    C1
CONECT      N      2 CA1  HN1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB2    3 CA2  CG2  HB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG2  CE2  HD2
CONECT      OXT    2 C    HXT
CONECT     HE21    1 OE2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HN1    1 N
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    CRU             40
HETSYN     CRU CHROMOPHORE (GLU-TYR-GLY)
HETNAM     CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OX
HETNAM   2 CRU O-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID
FORMUL      CRU    C16 H15 N3 O6

RESIDUE   CRV     59
CONECT      C1     4 C2   F5   F6   F7
CONECT      C2     4 C1   N3   C4   H2
CONECT      N3     3 C2   C8   HN3
CONECT      C4     3 C2   C20  C24
CONECT      F5     1 C1
CONECT      F6     1 C1
CONECT      F7     1 C1
CONECT      C8     4 N3   C9   C10  H8
CONECT      C9     3 C8   N13  O14
CONECT      C10    4 C8   S11 H101 H102
CONECT      S11    4 C10  C12  O32  O33
CONECT      C12    4 S11  C26 H121 H122
CONECT      N13    3 C9   C15 HN13
CONECT      O14    1 C9
CONECT      C15    4 N13  C18  C19  C16
CONECT      N17    3 C16 H171 H172
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      C20    3 C4   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C4   C23  H24
CONECT      O25    2 C22 HO25
CONECT      C26    3 C12  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O32    1 S11
CONECT      O33    1 S11
CONECT      C16    4 C15  N17 H161 H162
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN13    1 N13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    CRV             59
HETNAM     CRV N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-
HETNAM   2 CRV [(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANI
HETNAM   3 CRV NAMIDE
FORMUL      CRV    C22 H26 F3 N3 O4 S1

RESIDUE   CRW     25
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2 HB21 HB22
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
END   
HET    CRW             25
HETSYN     CRW CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRW [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMID
HETNAM   2 CRW AZOL-1-YL]ACETIC ACID
FORMUL      CRW    C8 H11 N3 O3

RESIDUE   CRX     28
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     4 CA1  N2   N3   O1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2 HB21 HB22
CONECT      O1     2 C1   HO1
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CRX             28
HETSYN     CRX CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLID
HETNAM   2 CRX IN-1-YL]ACETIC ACID
FORMUL      CRX    C8 H13 N3 O4

RESIDUE   CRY     14
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 O2   C1   C3   H21
CONECT      C3     4 O3   C2   H31  H32
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CRY             14
HETSYN     CRY GLYCEROL
HETNAM     CRY PROPANE-1,2,3-TRIOL
FORMUL      CRY    C3 H8 O3

RESIDUE   CRZ     34
CONECT      O19    2 C1   H19
CONECT      C1     3 O19  O18  C2
CONECT      O18    1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N5   C17  C7
CONECT      C17    3 C6   C16  H17
CONECT      C7     3 C6   C14  C8
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H19    1 O19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    CRZ             34
HETSYN     CRZ CARBAZOLE BUTANOIC ACID
HETNAM     CRZ 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID
FORMUL      CRZ    C16 H15 N1 O2

RESIDUE    CS      1
END   
HET    CS               1
HETNAM     CS  CESIUM ION
FORMUL      CS     Cs1 1+

RESIDUE   CS0     21
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2   H1   H1A
CONECT      C2     4 C1   O2   H2   H2A
CONECT      O2     2 C2   HO2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CS0             21
HETNAM     CS0 S-(2-HYDROXYETHYL)-L-CYSTEINE
FORMUL      CS0    C5 H11 N1 O3 S1

RESIDUE   CS1     27
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     3 SD   C5   C1
CONECT      C5     3 CE   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 CE   C2   N1
CONECT      N1     3 C1  HN11 HN12
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CS1             27
HETSYN     CS1 3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
HETNAM     CS1 S-(2-ANILINYL-SULFANYL)-CYSTEINE
FORMUL      CS1    C9 H12 N2 O2 S2

RESIDUE   CS2     25
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 C2   O1A  O1B
CONECT      O1B    1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HO1A    1 O1A
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    CS2             25
HETSYN     CS2 D-MANNONATE
HETNAM     CS2 D-MANNONIC ACID
FORMUL      CS2    C6 H12 O7

RESIDUE   CS3     29
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1H
CONECT      C1H    4 SG   C1I H1H1 H1H2
CONECT      C1I    4 C1H  C1L H1I1 H1I2
CONECT      C1L    3 C1I  O1C  C1M
CONECT      O1C    1 C1L
CONECT      C1M    3 C1L  C1G  S1K
CONECT      C1G    3 C1M  C1E  H1G
CONECT      S1K    2 C1M  C1F
CONECT      C1F    3 S1K  C1E  H1F
CONECT      C1E    3 C1G  C1F  H1E
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1H1    1 C1H
CONECT     H1H2    1 C1H
CONECT     H1I1    1 C1I
CONECT     H1I2    1 C1I
CONECT      H1G    1 C1G
CONECT      H1F    1 C1F
CONECT      H1E    1 C1E
END   
HET    CS3             29
HETSYN     CS3 (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPAN
HETSYN   2 CS3 OIC ACID
HETNAM     CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE
FORMUL      CS3    C10 H13 N1 O3 S2

RESIDUE   CS4     32
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1J
CONECT      C1J    4 SG   C1K H1J1 H1J2
CONECT      C1K    4 C1J  C1N H1K1 H1K2
CONECT      C1N    3 C1K  O1C  C1Q
CONECT      O1C    1 C1N
CONECT      C1Q    3 C1N  C1I  C1H
CONECT      C1I    3 C1Q  C1P  H1I
CONECT      C1H    3 C1Q  C1G  H1H
CONECT      C1G    3 C1H  C1O  H1G
CONECT      C1O    3 C1G CL1D  C1P
CONECT     CL1D    1 C1O
CONECT      C1P    3 C1I  C1O CL1E
CONECT     CL1E    1 C1P
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1J1    1 C1J
CONECT     H1J2    1 C1J
CONECT     H1K1    1 C1K
CONECT     H1K2    1 C1K
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1G    1 C1G
END   
HET    CS4             32
HETSYN     CS4 (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)P
HETSYN   2 CS4 ROPANOIC ACID
HETNAM     CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE
FORMUL      CS4    C12 H13 Cl2 N1 O3 S1

RESIDUE   CS5     83
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C33
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N1   O1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C7
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C4   N2   O2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O3   C18  H16
CONECT      C17    4 C15  C21 H171 H172
CONECT      O3     2 C16  HO3
CONECT      C18    4 C16  N3  H181 H182
CONECT      N3     3 C18  C19  HN3
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    3 C19  C27  C31
CONECT      C21    3 C17  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F2
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  F1
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C20  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  O4
CONECT      C31    3 C20  C30  H31
CONECT      O4     2 C30  C32
CONECT      C32    4 O4  H321 H322 H323
CONECT      C33    4 C2  H331 H332 H333
CONECT      F2     1 C23
CONECT      F1     1 C25
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    CS5             83
HETNAM     CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METH
HETNAM   2 CS5 OXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALA
HETNAM   3 CS5 MIDE
FORMUL      CS5    C33 H41 F2 N3 O4

RESIDUE   CS7     87
CONECT      F1     1 C10
CONECT      F2     1 C12
CONECT      N1     3 C1   C21  HN1
CONECT      C1     4 N1   C2   C7   H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   N2   C6   H3
CONECT      O1     2 C2   HO1
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   H41  H42
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C3   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 F1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 F2   C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C14  N3   O3
CONECT      C21    3 N1   C18  O2
CONECT      O2     1 C21
CONECT      C22    4 C16 H221 H222 H223
CONECT      N3     3 C20  C30  C33
CONECT      O3     1 C20
CONECT      O4     2 C5   C23
CONECT      C23    4 O4   C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 N3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 N3   C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    CS7             87
HETNAM     CS7 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-
HETNAM   2 CS7 (3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPRO
HETNAM   3 CS7 PYLISOPHTHALAMIDE
FORMUL      CS7    C35 H43 F2 N3 O4

RESIDUE   CS8    105
CONECT      OAP    2 CAP  H10
CONECT      CAP    4 OAP  C9P  CBP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  S3' H2'1 H2'2
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 S3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      H10    1 OAP
CONECT      H1     1 CAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO5    1 O5A
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H8     1 C8A
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
END   
HET    CS8            105
HETNAM     CS8 3-THIAOCTANOYL-COENZYME A
FORMUL      CS8    C28 H48 N7 O17 P3 S2

RESIDUE   CS9     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N1   O1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C7
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C30    4 C2  H301 H302 H303
CONECT      C14    3 C4   N2   O2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O3   C27  H16
CONECT      C17    4 C15  C19 H171 H172
CONECT      O3     2 C16  HO3
CONECT      C19    3 C17  C21  C25
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  F2
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F1
CONECT      C25    3 C19  C24  H25
CONECT      F2     1 C22
CONECT      F1     1 C24
CONECT      C26    4 C18  C20  O4   H26
CONECT      C18    4 C26  N3  H181 H182
CONECT      N3     3 C18  C27  HN3
CONECT      C20    4 C26  C27 H201 H202
CONECT      C27    4 C16  N3   C20  H27
CONECT      O4     2 C26  C31
CONECT      C31    3 O4   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    CS9             84
HETNAM     CS9 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)
HETNAM   2 CS9 -4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLI
HETNAM   3 CS9 SOPHTHALAMIDE
FORMUL      CS9    C34 H41 F2 N3 O4

RESIDUE   CSA     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      SG     2 CB   C3
CONECT      C3     4 SG   C2   H31  H32
CONECT      C2     3 C3   O4   C1
CONECT      O4     1 C2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HXT    1 OXT
END   
HET    CSA             22
HETNAM     CSA S-ACETONYLCYSTEINE
FORMUL      CSA    C6 H11 N1 O3 S1

RESIDUE   CSB     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   PB
CONECT      PB     1 SG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    CSB             14
HETNAM     CSB CYS BOUND TO LEAD ION
FORMUL      CSB    C3 H6 N1 O2 Pb1 S1 1+

RESIDUE   CSC     50
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H11  H12
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O1  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17  C18  H16
CONECT      N17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      O1     2 C3'  C1
CONECT      C1     3 O1   O2   C20
CONECT      O2     1 C1
CONECT      C20    4 C1  H201 H202 H203
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4A    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H173    1 N17
CONECT      H20    1 O20
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CSC             50
HETSYN     CSC CEPHALOSPORIN C
HETNAM     CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO
HETNAM   2 CSC [4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM
FORMUL      CSC    C16 H22 N3 O8 S1 1+

RESIDUE   CSD     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD1  OD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SG
CONECT      OD2    2 SG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    CSD             16
HETSYN     CSD S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE
HETNAM     CSD 3-SULFINOALANINE
FORMUL      CSD    C3 H7 N1 O4 S1

RESIDUE   CSE     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SE   HB2  HB3
CONECT      SE     2 CB   HE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 SE
CONECT      HXT    1 OXT
END   
HET    CSE             14
HETNAM     CSE SELENOCYSTEINE
FORMUL      CSE    C3 H7 N1 O2 Se1

RESIDUE   CSF     72
CONECT      C5A    4 C4A  C6A  N5A  H5A
CONECT      C4A    4 C5A  C3A  O4A  H4A
CONECT      C2A    4 O6A  C3A  C1A  O1A
CONECT      O6A    2 C2A  C6A
CONECT      C6A    4 C5A  O6A  C7A  H6A
CONECT      C3A    4 C4A  C2A  F3A  H3A
CONECT      O4A    2 C4A  H4
CONECT      N5A    3 C5A  C10  H3
CONECT      C7A    4 C6A  C8A  O7A  H7A
CONECT      C8A    4 C7A  C9A  O8A  H8A
CONECT      C9A    4 C8A  O9A H9A1 H9A2
CONECT      O9A    2 C9A  H9A
CONECT      O8A    2 C8A  H2
CONECT      O7A    2 C7A  H1
CONECT      C1A    3 C2A  OBA  OAA
CONECT      OBA    2 C1A  HBA
CONECT      OAA    1 C1A
CONECT      O1A    2 C2A  PA
CONECT      O2A    1 PA
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 N1   C5   H6
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2'  H8
CONECT      N4     3 C4   H41  H42
CONECT      O2     1 C2
CONECT      O3A    2 PA   H5
CONECT      C10    3 N5A  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      F3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
CONECT      H3A    1 C3A
CONECT      H4     1 O4A
CONECT      H3     1 N5A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT      H9A    1 O9A
CONECT      H2     1 O8A
CONECT      H1     1 O7A
CONECT      HBA    1 OBA
CONECT      H7     1 C5
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO3'    1 O3'
CONECT      H8     1 O2'
CONECT      H41    1 N4
CONECT      H42    1 N4
xxCONECT      H5     1 O3A
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CSF             72
HETSYN     CSF CMP-3FNEUAC
HETNAM     CSF CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC 
HETNAM   2 CSF ACID
FORMUL      CSF    C20 H30 F1 N4 O16 P1

RESIDUE   CSG     46
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
END   
HET    CSG             46
HETSYN     CSG 2'-amino-2'-deoxycytidine-5'-triphosphate
HETNAM     CSG 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphat
HETNAM   2 CSG e)
FORMUL      CSG    C9 H17 N4 O13 P3

RESIDUE   CSH     37
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG2 HB11 HB12
CONECT      OG2    2 CB1  HOG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    CSH             37
HETNAM     CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL
HETNAM   2 CSH )-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSH    C11 H17 N5 O4

RESIDUE   CSI     27
CONECT      NE     3 CD2  CD1  HE
CONECT      CD2    3 NE   NH   NG2
CONECT      CD1    4 NE   CG1 HD13 HD12
CONECT      NH     2 CD2  HH
CONECT      CB     4 CG1  NG2  CA   HB
CONECT      CG1    4 CD1  CB  HG13 HG12
CONECT      NG2    3 CD2  CB   HG2
CONECT      N      3 CA   H    C7
CONECT      CA     4 CB   N    C    HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE     1 NE
CONECT     HD13    1 CD1
CONECT     HD12    1 CD1
CONECT      HH     1 NH
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 NG2
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HXT    1 OXT
CONECT      O3     1 C7
CONECT      O4     2 H12  C7
CONECT      H12    1 O4
CONECT      C7     3 N    O3   O4
END   
HET    CSI             27
HETNAM     CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
FORMUL      CSI    C7 H12 N4 O4

RESIDUE   CSJ     28
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   CO
CONECT      CO     3 SG   O2   C1
CONECT      O2     1 CO
CONECT      C1     3 CO   C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C2   HN2 HN2A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CSJ             28
HETNAM     CSJ S-[(2-aminophenyl)carbonyl]-L-cysteine
FORMUL      CSJ    C10 H12 N2 O3 S1

RESIDUE   CSK     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HB1C HB2C
CONECT      SG     2 CB   SE
CONECT      SE     2 SG   CM
CONECT      CM     4 SE  HM1C HM2C HM3C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
END   
HET    CSK             18
HETNAM     CSK S-(methylselanyl)-L-cysteine
FORMUL      CSK    C4 H9 N1 O2 S1 Se1

RESIDUE   CSL     38
CONECT      P      4 O2P  O1P  O5'  O3P
CONECT      O2P    2 P   HOP2
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1' SE2'  C3'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      CA'    4SE2' HA'1 HA'2 HA'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    CSL             38
HETSYN     CSL (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE
HETNAM     CSL (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE
FORMUL      CSL    C10 H16 N3 O7 P1 Se1

RESIDUE   CSM     42
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2A  C3'  H2'
CONECT      O2A    2 C2'  C6'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 O2A  C4'  C7'  H6'
CONECT      C7'    4 C6'  O8'  H7' H7'A
CONECT      O8'    2 C7'  C9'
CONECT      C9'    4 O8'  H9' H9'A H9'B
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT     H9'B    1 C9'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    CSM             42
HETNAM     CSM 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alph
HETNAM   2 CSM a-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      CSM    C12 H17 N2 O10 P1

RESIDUE   CSN     20
CONECT      S1     4 O4   O3   O2   O1
CONECT      O4     2 S1   C1
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      O1     2 S1   HO1
CONECT      O7     2 C2   HO7
CONECT      O6     1 N1
CONECT      O5     1 N1
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 O6   O5   C5
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 O4   C6   C2
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 O7   C3   C1
CONECT      C5     3 C6   N1   C4
CONECT      HO1    1 O1
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    CSN             20
HETNAM     CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
FORMUL      CSN    C6 H5 N1 O7 S1

RESIDUE   CSO     15
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   OD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD     2 SG   HD
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD     1 OD
END   
HET    CSO             15
HETNAM     CSO S-HYDROXYCYSTEINE
FORMUL      CSO    C3 H7 N1 O3 S1

RESIDUE   CSP     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 SG   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    CSP             19
HETNAM     CSP S-PHOSPHOCYSTEINE
FORMUL      CSP    C3 H8 N1 O5 P1 S1

RESIDUE   CSQ     61
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   C5   H3
CONECT      O4     2 C3   C9
CONECT      C5     4 C3   O6   C7   H5
CONECT      O6     2 C5   P18
CONECT      C7     4 C5   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     4 O4   C7   N10  H9
CONECT      N10    3 C9   C11  C15
CONECT      C11    3 N10  N12  O16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  H15
CONECT      O16    1 C11
CONECT      N17    3 C13 HN17 HN1A
CONECT      P18    4 O6   O19  S20  O21
CONECT      O19    1 P18
CONECT      S20    2 P18 HS20
CONECT      O21    2 P18  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23  C29
CONECT      C25    4 C23  O26  C27  H25
CONECT      O26    2 C25 HO26
CONECT      C27    4 C25  O28  C29  H27
CONECT      O28    2 C27 HO28
CONECT      C29    4 O24  C27  N30  H29
CONECT      N30    3 C29  C31  C35
CONECT      C31    3 N30  N32  O36
CONECT      N32    3 C31  C33 HN32
CONECT      C33    3 N32  C34  O37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N30  C34  H35
CONECT      O36    1 C31
CONECT      O37    1 C33
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HS20    1 S20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN32    1 N32
END   
HET    CSQ             61
HETNAM     CSQ O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-
HETNAM   2 CSQ hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,
HETNAM   3 CSQ 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3
HETNAM   4 CSQ ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-p
HETNAM   5 CSQ hosphorothioate
FORMUL      CSQ    C18 H24 N5 O12 P1 S1

RESIDUE   CSR     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   AS
CONECT      AS     4 SG   O1   O2   O3
CONECT      O1     2 AS   HO1
CONECT      O2     2 AS   HO2
CONECT      O3     1 AS
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CSR             19
HETNAM     CSR S-ARSONOCYSTEINE
FORMUL      CSR    C3 H8 As1 N1 O5 S1

RESIDUE   CSS     15
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   HD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 SD
CONECT      HXT    1 OXT
END   
HET    CSS             15
HETNAM     CSS S-MERCAPTOCYSTEINE
FORMUL      CSS    C3 H7 N1 O2 S2

RESIDUE   CSU     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   S
CONECT      S      4 SG   OD1  OD2  OD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 S
CONECT      OD2    2 S    HD2
CONECT      OD3    1 S
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    CSU             18
HETNAM     CSU CYSTEINE-S-SULFONIC ACID
FORMUL      CSU    C3 H7 N1 O5 S2

RESIDUE   CSV     61
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   C5   H3
CONECT      O4     2 C3   C9
CONECT      C5     4 C3   O6   C7   H5
CONECT      O6     2 C5   P18
CONECT      C7     4 C5   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     4 O4   C7   N10  H9
CONECT      N10    3 C9   C11  C15
CONECT      C11    3 N10  N12  O16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  H15
CONECT      O16    1 C11
CONECT      N17    3 C13 HN17 HN1A
CONECT      P18    4 O6   O19  S20  O21
CONECT      O19    1 P18
CONECT      S20    2 P18 HS20
CONECT      O21    2 P18  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23  C29
CONECT      C25    4 C23  O26  C27  H25
CONECT      O26    2 C25 HO26
CONECT      C27    4 C25  O28  C29  H27
CONECT      O28    2 C27 HO28
CONECT      C29    4 O24  C27  N30  H29
CONECT      N30    3 C29  C31  C35
CONECT      C31    3 N30  N32  O36
CONECT      N32    3 C31  C33 HN32
CONECT      C33    3 N32  C34  O37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N30  C34  H35
CONECT      O36    1 C31
CONECT      O37    1 C33
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HS20    1 S20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN32    1 N32
END   
HET    CSV             61
HETNAM     CSV O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-
HETNAM   2 CSV hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,
HETNAM   3 CSV 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3
HETNAM   4 CSV ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-p
HETNAM   5 CSV hosphorothioate
FORMUL      CSV    C18 H24 N5 O12 P1 S1

RESIDUE   CSW     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD1  OD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OD1    2 SG   H7
CONECT      OD2    1 SG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H7     1 OD1
END   
HET    CSW             16
HETSYN     CSW CYSTEINE SULFINIC ACID
HETNAM     CSW CYSTEINE-S-DIOXIDE
FORMUL      CSW    C3 H7 N1 O4 S1

RESIDUE   CSX     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD   HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD     1 SG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CSX             15
HETNAM     CSX S-OXY CYSTEINE
FORMUL      CSX    C3 H7 N1 O3 S1

RESIDUE   CSY     37
CONECT      C1     3 N2   N3   CA1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG2 HB11 HB12
CONECT      OG2    2 CB1  HOG
CONECT      CB2    3 CA2  CG  HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
END   
HET    CSY             37
HETSYN     CSY CHROMOPHORE (SER-TYR-GLY)
HETNAM     CSY [(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzy
HETNAM   2 CSY lidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
FORMUL      CSY    C14 H15 N3 O5

RESIDUE   CSZ     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SE
CONECT      SE     2 SG   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HE     1 SE
END   
HET    CSZ             15
HETNAM     CSZ S-SELANYL CYSTEINE
FORMUL      CSZ    C3 H7 N1 O2 S1 Se1

RESIDUE   CT0     29
CONECT      O      1 C1
CONECT      C1     3 O    N2   C6
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N    S
CONECT      N      2 C3   C4
CONECT      S      2 C3   C5
CONECT      C5     3 S    C4   H5
CONECT      C4     3 N    C5   H4
CONECT      O2     1 C6
CONECT      C6     3 C1   O2   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   C12  H91  H92
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C9   C11 H121 H122
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    CT0             29
HETNAM     CT0 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
FORMUL      CT0    C10 H13 N3 O2 S1

RESIDUE   CT1     49
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      O7     1 C6
CONECT      N8     3 C9   C5   HN8
CONECT      C9     3 N8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C6     3 O7   C5   H6
CONECT      C5     4 C4   N8   C6   H5
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CT1             49
HETNAM     CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTY
HETNAM   2 CT1 L]CARBAMATE
FORMUL      CT1    C18 H27 N1 O3

RESIDUE   CT2     50
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N8   C6   H5
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  C20  C23
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C12  C22 H231 H232
CONECT      C6     3 C5   O7   H6
CONECT      O7     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H6     1 C6
END   
HET    CT2             50
HETNAM     CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMA
HETNAM   2 CT2 TE
FORMUL      CT2    C19 H27 N1 O3

RESIDUE   CT3     66
CONECT      C2A    4 C3A  C1A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C1A    4 C2A  O1X  O5A  H1A
CONECT      O1X    2 C1A  H1X
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A HOA6
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HOB6
CONECT      C2C    4 C3C  C1C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C HOC6
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1A    1 C1A
CONECT      H1X    1 O1X
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H1B    1 C1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1C    1 C1C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    CT3             66
HETSYN     CT3 Beta-CELLOTRIOSE
HETNAM     CT3 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->
HETNAM   2 CT3 4)-beta-D-glucopyranose
FORMUL      CT3    C18 H32 O16

RESIDUE   CT4     23
CONECT      N      3 C    C1   HN
CONECT      C      3 N    N1   N2
CONECT      N1     3 C    C3   HN1
CONECT      N2     2 C    N5
CONECT      C1     4 N    C2   H1   H1A
CONECT      C2     3 C1   S    C5
CONECT      C3     4 N1   H3   H3A  H3B
CONECT      S      2 C2   C4
CONECT      C4     3 S    N4   CL
CONECT      N4     2 C4   C5
CONECT      C5     3 C2   N4   H5
CONECT      CL     1 C4
CONECT      N5     3 N2   O1   O2
CONECT      O1     1 N5
CONECT      O2     1 N5
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
END   
HET    CT4             23
HETNAM     CT4 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitrog
HETNAM   2 CT4 uanidine
FORMUL      CT4    C6 H8 Cl1 N5 O2 S1

RESIDUE   CT5     46
CONECT      C15    3 C12  C8   H15
CONECT      C12    3 C15  O17  C16
CONECT      O17    2 C12  C17
CONECT      O18    2 C16  C18
CONECT      C16    3 C12  O18  C22
CONECT      C22    3 C16  C20  H22
CONECT      C20    3 C22  C8   H20
CONECT      C8     3 C15  C20  C4
CONECT      C4     3 C8   C1   C2
CONECT      C1     3 C4   C7   N5
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      N5     2 C1   N3
CONECT      C2     3 C4   N3   C6
CONECT      N3     3 N5   C2   H3
CONECT      C6     3 C2   C10  C9
CONECT      C10    3 C6   C14  H10
CONECT      C14    3 C10  C26  C13
CONECT      C26    4 C14  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C13    3 C14  O25  C11
CONECT      C17    4 O17  C18 H171 H172
CONECT      O25    2 C13  H25
CONECT      C11    3 C13  C9   H11
CONECT      C18    4 O18  C17 H181 H182
CONECT      C9     3 C6   C11  O24
CONECT      O24    2 C9   H24
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 N3
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H25    1 O25
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 O24
END   
HET    CT5             46
HETNAM     CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYR
HETNAM   2 CT5 AZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
FORMUL      CT5    C20 H20 N2 O4

RESIDUE   CT6     38
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N2   N4
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C12
CONECT      C12    3 N3   C11  H12
CONECT      C10    3 N2   C11  N1
CONECT      C11    3 C12  C10  H11
CONECT      N1     2 C7   C10
CONECT      N4     3 C9   C13  HA
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   H16
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HA     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    CT6             38
HETNAM     CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN
HETNAM   2 CT6 -4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMIN
HETNAM   3 CT6 E
FORMUL      CT6    C18 H14 Br1 N5

RESIDUE   CT7     32
CONECT      O3     1 S1
CONECT      S1     4 O3   O2   C16  C20
CONECT      O2     1 S1
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   HN5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   C12
CONECT      N1     2 C10  C7
CONECT      C11    3 N3   C12  H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   CL1
CONECT      CL1    1 C7
CONECT      C12    3 C10  C11  H12
CONECT      C20    4 S1  H201 H202 H203
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CT7             32
HETNAM     CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFO
HETNAM   2 CT7 NYLPHENYL)AMINE
FORMUL      CT7    C13 H11 Cl1 N4 O2 S1

RESIDUE   CT8     38
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N2   N4
CONECT      N2     3 C9   N3   C10
CONECT      N3     3 N2   C12  H3
CONECT      C12    3 N3   N11  H12
CONECT      C10    3 N2   N1   N11
CONECT      N1     2 C7   C10
CONECT      N4     3 C9   C13  HA
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   H16
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      N11    2 C12  C10
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H12    1 C12
CONECT      HA     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    CT8             38
HETSYN     CT8 TRIAZOLOPYRIMIDINE
HETNAM     CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN
HETNAM   2 CT8 -4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN
HETNAM   3 CT8 -7-AMINE
FORMUL      CT8    C17 H14 Br1 N6 1+

RESIDUE   CT9     66
CONECT      N8     3 C4  HN81 HN82
CONECT      C61    4 N6  H611 H612 H613
CONECT      S1     4 N6   O2   C16  O3
CONECT      N6     3 C61  S1   C62
CONECT      C62    4 N6  H621 H622 H623
CONECT      O2     1 S1
CONECT      C4     4 N8   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   N7   H1
CONECT      N7     3 C1   C7   HN7
CONECT      C7     3 N7   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      N1     2 C7   C10
CONECT      C10    3 N1   C11  N2
CONECT      C11    3 C10  C20  C12
CONECT      C20    4 C11  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C12    3 C11  N3   H12
CONECT      N2     3 C10  N3   C9
CONECT      N3     2 C12  N2
CONECT      C9     3 C8   N2   N5
CONECT      N5     3 C9   C13  HN5
CONECT      C13    3 N5   C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S1   C17  C15
CONECT      O3     1 S1
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CT9             66
HETNAM     CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO
HETNAM   2 CT9 [1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAM
HETNAM   3 CT9 IDE
FORMUL      CT9    C23 H33 N7 O2 S1

RESIDUE   CTA     98
CONECT      C1     3 C2   N22  O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N5   C24  H4
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   C7   O32
CONECT      C7     4 C6   N8   C33  H7
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  O40
CONECT      C10    3 C9   C11  O41
CONECT      C11    4 C10  N12  C42  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  O49
CONECT      C14    4 C13  C15  N18  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C14  C17  C19
CONECT      C19    3 N18  C20  O50
CONECT      C20    4 C19  C21  N51  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C1   C21  H22
CONECT      O23    1 C1
CONECT      C24    4 C4   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  H31
CONECT      O32    1 C6
CONECT      C33    4 C7   C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 C9
CONECT      O41    1 C10
CONECT      C42    4 C11  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  N45 H441 H442
CONECT      N45    3 C44  C46  H45
CONECT      C46    3 N45  N47  N48
CONECT      N47    3 C46 H471 H472
CONECT      N48    2 C46  H48
CONECT      O49    1 C13
CONECT      O50    1 C19
CONECT      N51    3 C20  C52  H51
CONECT      C52    3 N51  O53  H52
CONECT      O53    1 C52
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 N45
CONECT     H471    1 N47
CONECT     H472    1 N47
CONECT      H48    1 N48
CONECT      H51    1 N51
CONECT      H52    1 C52
END   
HET    CTA             98
HETNAM     CTA CYCLOTHEONAMIDE A
FORMUL      CTA    C36 H45 N9 O8

RESIDUE   CTB     23
CONECT      B      3 O1   O2   C3
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C3     4 B    N4   H31  H32
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  S1   H11
CONECT      S1     2 C8   C11
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 N4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CTB             23
HETNAM     CTB N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
FORMUL      CTB    C7 H10 B1 N1 O3 S1

RESIDUE   CTC     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    3 C2   O2'  N2'
CONECT      O2'    1 C2'
CONECT      N2'    3 C2' HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C4'  C4D
CONECT      C4'    4 N4  H4'1 H4'2 H4'3
CONECT      C4D    4 N4  H4A1 H4A2 H4A3
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  C5A  H51  H52
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  O6   C6'  C6A
CONECT      O6     2 C6   HO6
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  HO1
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  HO2
CONECT      C4B    4 C1   C4A  C12  O4B
CONECT      O4B    2 C4B  HO4
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H4A1    1 C4D
CONECT     H4A2    1 C4D
CONECT     H4A3    1 C4D
CONECT      H4A    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5A    1 C5A
CONECT      HO6    1 O6
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O10
CONECT      HO2    1 O12
CONECT      HO4    1 O4B
END   
HET    CTC             56
HETNAM     CTC 7-CHLOROTETRACYCLINE
FORMUL      CTC    C22 H23 Cl1 N2 O8

RESIDUE   CTD     31
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    CTD             31
HETNAM     CTD 3-DEAZACYTIDINE
FORMUL      CTD    C10 H14 N2 O5

RESIDUE   CTE     27
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  CL
CONECT      CL     1 CZ2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    CTE             27
HETNAM     CTE 7-CHLOROTRYPTOPHAN
FORMUL      CTE    C11 H11 Cl1 N2 O2

RESIDUE   CTF     56
CONECT      C1     3 C2   O3   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      S1     4 O1   O2   N1   O3
CONECT      N1     3 S1   HN1 HN1A
CONECT      O3     2 C1   S1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C2   C7
CONECT      C7     4 O4   H7   H7A  H7B
CONECT      C8     4 C4   C9   C12  H8
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C5   C10  H11 H11A
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C9   C14  C19  H15
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  C18  C20  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C15  C18  H19 H19A
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    2 C20  N2
CONECT      N2     1 C21
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    CTF             56
HETSYN     CTF 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-
HETSYN   2 CTF sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[
HETSYN   3 CTF (aminosulfonyl)oxy]-2-methoxy
HETNAM     CTF (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trie
HETNAM   2 CTF n-3-yl sulfamate
FORMUL      CTF    C21 H28 N2 O4 S1

RESIDUE   CTG     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     4 N1   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C6   C4   C5M  O5
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H3     1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HOP2    1 OP2
END   
HET    CTG             40
HETNAM     CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSP
HETNAM   2 CTG HATE
FORMUL      CTG    C10 H17 N2 O10 P1

RESIDUE   CTH     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   CL2 HG22 HG23
CONECT      CL2    1 CG2
CONECT      OG1    2 CB   HG1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
END   
HET    CTH             17
HETNAM     CTH 4-CHLOROTHREONINE
FORMUL      CTH    C4 H8 Cl1 N1 O3

RESIDUE   CTI     44
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C23  H4
CONECT      C5     3 C2   C6   N9
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C5   C12  C13
CONECT      C10    3 C6   C11  C16
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 N9   C11  H12
CONECT      C13    4 N9   H13 H13A H13B
CONECT      C14    3 C15  C17  O20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C17    3 C11  C14  O18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O20    2 C14  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      C22    3 C1   C23  O24
CONECT      C23    3 C4   C22  O26
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  O26  H25 H25A
CONECT      O26    2 C23  C25
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    CTI             44
HETSYN     CTI chelerythrine
HETNAM     CTI 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanth
HETNAM   2 CTI ridin-12-ium
FORMUL      CTI    C21 H18 N1 O4 1+

RESIDUE   CTJ     62
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C4   C3'
CONECT      C4     3 C3   N5   C4'
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   CA   H6
CONECT      CA     4 C    C6   N10  HA
CONECT      N10    3 CA   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  N16
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      N16    2 C13  O17
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      N18    3 C17 HN18 HN1A
CONECT      C19    4 C18  H19 H19A H19B
CONECT      N19    2 C14  C17
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    2 C21 HO2A
CONECT      O2B    1 C21
CONECT      C3'    4 C3   H3' H3'A  N6
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4' HO4A
CONECT      O4B    1 C4'
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT     HN10    1 N10
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HO4A    1 O4A
CONECT      N6     3 C3'  C26  C22
CONECT      C26    3 N6   C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 N6   C23  H22
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    CTJ             62
HETNAM     CTJ 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-
HETNAM   2 CTJ 2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxo
HETNAM   3 CTJ ethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl
HETNAM   4 CTJ )pyridinium
FORMUL      CTJ    C22 H25 N6 O7 S2 1+

RESIDUE   CTK     30
CONECT      CAA    4 SAP  H1   H2   H3
CONECT      CAC    3 CAD  CAE  H4
CONECT      CAD    3 CAC  NAF  NAL
CONECT      CAE    3 CAC  CAG  CAI
CONECT      CAG    3 CAE  CAH  H5
CONECT      CAH    3 CAG  NAF  H6
CONECT      CAI    3 CAE  OAJ  OAK
CONECT      CAM    4 CAN  NAL  H7   H8
CONECT      CAN    4 CAM  NAO  H9   H10
CONECT      NAF    2 CAD  CAH
CONECT      NAL    3 CAD  CAM  H11
CONECT      NAO    3 CAN  SAP  H12
CONECT      OAB    1 SAP
CONECT      OAJ    1 CAI
CONECT      OAK    2 CAI  H13
CONECT      OAQ    1 SAP
CONECT      SAP    4 CAA  NAO  OAB  OAQ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 NAL
CONECT      H12    1 NAO
CONECT      H13    1 OAK
END   
HET    CTK             30
HETNAM     CTK 2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxy
HETNAM   2 CTK lic acid
FORMUL      CTK    C9 H13 N3 O4 S1

RESIDUE   CTL     25
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   N12  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      O11    2 C1   H11
CONECT      N12    3 C2  H121 H122
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 O11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    CTL             25
HETSYN     CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHA
HETSYN   2 CTL LENE; CIS-(1R,2S)-2-AMINO-1-TETRALOL
HETNAM     CTL CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      CTL    C10 H13 N O

RESIDUE   CTM     51
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   S3   C9
CONECT      S3     2 C2   C5
CONECT      C4     3 N1   C5   C17
CONECT      C5     3 S3   C4   H5
CONECT      C6     3 C11  O13  O20
CONECT      C7     3 C8   C10  C14
CONECT      C8     4 C7   C11  H8   H8A
CONECT      C9     3 C2   C15  C16
CONECT      C10    3 C7   C12  C27
CONECT      C11    4 C6   C8   O26  H11
CONECT      C12    3 C10  C18  H12
CONECT      O13    1 C6
CONECT      C14    3 C7   C22  H14
CONECT      C15    3 C9   C23  H15
CONECT      C16    3 C9   C24  H16
CONECT      C17    4 C4   O19  H17 H17A
CONECT      C18    3 C12  O19  C22
CONECT      O19    2 C17  C18
CONECT      O20    2 C6  HO20
CONECT      C21    3 C23  C24 CL25
CONECT      C22    3 C14  C18  H22
CONECT      C23    3 C15  C21  H23
CONECT      C24    3 C16  C21  H24
CONECT     CL25    1 C21
CONECT      O26    2 C11  C28
CONECT      C27    4 C10  H27 H27A H27B
CONECT      C28    4 O26  C29  H28 H28A
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    CTM             51
HETSYN     CTM 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl
HETSYN   2 CTM -phenyl}-2-(S)-ethoxy-propionic acid
HETNAM     CTM (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy
HETNAM   2 CTM }-2-methylphenyl)-2-ethoxypropanoic acid
FORMUL      CTM    C22 H22 Cl1 N1 O4 S1

RESIDUE   CTN     30
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    CTN             30
HETSYN     CTN CYTIDINE
HETNAM     CTN 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
FORMUL      CTN    C9 H13 N3 O5

RESIDUE   CTO     84
CONECT      C13    4 C23  O13  O53  H13
CONECT      C23    4 C13  C33  N23  H23
CONECT      C33    4 C23  C43  O33  H33
CONECT      C43    4 C33  C53  O43  H43
CONECT      C53    4 C43  C63  O53  H53
CONECT      C63    4 C53  O63 H631 H632
CONECT      C73    3 C83  N23  O73
CONECT      C83    4 C73 H831 H832 H833
CONECT      N23    3 C23  C73  HNN
CONECT      O13    2 C13  HOD
CONECT      O33    2 C33  HOX
CONECT      O43    2 C43  C12
CONECT      O53    2 C13  C53
CONECT      O63    2 C63  HO3
CONECT      O73    1 C73
CONECT      C12    4 O43  C22  O52  H12
CONECT      C22    4 C12  C32  N22  H22
CONECT      C32    4 C22  C42  O32  H32
CONECT      C42    4 C32  C52  O42  H42
CONECT      C52    4 C42  C62  O52  H52
CONECT      C62    4 C52  O62 H621 H622
CONECT      C72    3 C82  N22  O72
CONECT      C82    4 C72 H821 H822 H823
CONECT      N22    3 C22  C72  HNM
CONECT      O32    2 C32  HOW
CONECT      O42    2 C42  C11
CONECT      O52    2 C12  C52
CONECT      O62    2 C62  HO2
CONECT      O72    1 C72
CONECT      C11    4 O42  C21  O51  H11
CONECT      C21    4 C11  C31  N21  H21
CONECT      C31    4 C21  C41  O31  H31
CONECT      C41    4 C31  C51  O41  H41
CONECT      C51    4 C41  C61  O51  H51
CONECT      C61    4 C51  O61 H611 H612
CONECT      C71    3 C81  N21  O71
CONECT      C81    4 C71 H811 H812 H813
CONECT      N21    3 C21  C71  HNL
CONECT      O31    2 C31  HOV
CONECT      O41    2 C41  HO4
CONECT      O51    2 C11  C51
CONECT      O61    2 C61  HO6
CONECT      O71    1 C71
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT      HNN    1 N23
CONECT      HOD    1 O13
CONECT      HOX    1 O33
CONECT      HO3    1 O63
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      HNM    1 N22
CONECT      HOW    1 O32
CONECT      HO2    1 O62
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      HNL    1 N21
CONECT      HOV    1 O31
CONECT      HO4    1 O41
CONECT      HO6    1 O61
END   
HET    CTO             84
HETSYN     CTO CHITOTRIOSE
HETNAM     CTO TRIACETYLCHITOTRIOSE
FORMUL      CTO    C24 H41 N3 O16

RESIDUE   CTP     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    CTP             45
HETNAM     CTP CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CTP    C9 H16 N3 O14 P3

RESIDUE   CTR     66
CONECT      C1C    4 C2C  O1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O1C    2 C1C HO1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1B
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      C1B    4 O4C  C2B  O5B  H1B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1A
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HO6B
CONECT      C2A    4 C3A  C1A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C1A    4 O4B  C2A  O5A  H1A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C5A  C1A
CONECT      O6A    2 C6A HO6A
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO1C    1 O1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H1B    1 C1B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1A    1 C1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
END   
HET    CTR             66
HETSYN     CTR Dextrin
HETNAM     CTR CELLOTRIOSE
FORMUL      CTR    C18 H32 O16

RESIDUE   CTS     28
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N    H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      N      3 C1   C5   C8
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N    C7   H81  H82
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    CTS             28
HETSYN     CTS (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
HETNAM     CTS CASTANOSPERMINE
FORMUL      CTS    C8 H15 N1 O4

RESIDUE   CTT     87
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      O1B    2 C1B HO1B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HO6B
CONECT      C2C    4 C3C  C1C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C HO6C
CONECT      C2D    4 C3D  C1D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C5D  C1D
CONECT      O6D    2 C6D HO6D
CONECT      C2E    4 C3E  C1E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O4E    2 C4E HO4E
CONECT      O5E    2 C5E  C1E
CONECT      O6E    2 C6E HO6E
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT      H1B    1 C1B
CONECT     HO1B    1 O1B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT      H1C    1 C1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT      H1D    1 C1D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT      H1E    1 C1E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO4E    1 O4E
CONECT     HO6E    1 O6E
END   
HET    CTT             87
HETSYN     CTT CELLOTETRAOSE
HETNAM     CTT beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->
HETNAM   2 CTT 4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
FORMUL      CTT    C24 H42 O21

RESIDUE   CTU     60
CONECT      O3     1 C29
CONECT      C29    3 O3   N3   O2
CONECT      N3     3 C29  C24  H1
CONECT      O2     2 C29  N4
CONECT      N4     2 O2   C24
CONECT      C24    3 N3   N4   C21
CONECT      C21    3 C24  C25  C19
CONECT      C25    4 C21  H2   H3   H4
CONECT      C19    3 C21  C20  C17
CONECT      C20    3 C19  C23  C22
CONECT      C23    3 C20  C27  H5
CONECT      C27    3 C23  C28  H6
CONECT      C28    3 C27  F1   C26
CONECT      F1     1 C28
CONECT      C26    3 C28  C22  H7
CONECT      C22    3 C20  C26  O1
CONECT      O1     2 C22  C18
CONECT      C18    4 O1   C15  H8   H9
CONECT      C15    3 C18  C12  C17
CONECT      C12    3 C15  C7   H10
CONECT      C17    3 C19  C15  C16
CONECT      C16    3 C17  C13  H11
CONECT      C13    3 C16  C7   H12
CONECT      C7     3 C12  C13  C3
CONECT      C3     4 C7   C1   H13  H14
CONECT      C1     3 C3   C2   N1
CONECT      C2     3 C1   C4   N2
CONECT      C4     4 C2   C9   C8   H15
CONECT      C9     4 C4   C8   H16  H17
CONECT      C8     4 C4   C9   H18  H19
CONECT      N1     3 C1   C6   C5
CONECT      C6     3 N1   C11  H20
CONECT      C11    3 C6   C14  H21
CONECT      C14    3 C11  C10  H22
CONECT      C10    3 C14  CL1  C5
CONECT      CL1    1 C10
CONECT      C5     3 N1   C10  N2
CONECT      N2     2 C2   C5
CONECT      H1     1 N3
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C23
CONECT      H6     1 C27
CONECT      H7     1 C26
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C13
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C6
CONECT      H21    1 C11
CONECT      H22    1 C14
END   
HET    CTU             60
HETNAM     CTU 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2
HETNAM   2 CTU -a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]be
HETNAM   3 CTU nzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
FORMUL      CTU    C29 H22 Cl1 F1 N4 O3

RESIDUE   CTV     26
CONECT      C1     4 C3   H1   H1A  H15
CONECT      N1     1 C10
CONECT      C2     4 C3   H2   H2A  H2B
CONECT      C3     3 C1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   C10  H8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    2 N1   C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H15    1 C1
END   
HET    CTV             26
HETSYN     CTV citralva
HETNAM     CTV (2Z)-3,7-dimethylocta-2,6-dienenitrile
FORMUL      CTV    C10 H15 N1

RESIDUE   CTW     69
CONECT      CBH    3 OAF  CBJ  NAZ
CONECT      OAF    1 CBH
CONECT      CBJ    3 CBH  CAP  CAQ
CONECT      CAP    3 CBJ  CAN  H26
CONECT      CAN    3 CAP  CBI  H27
CONECT      CBI    3 CAN  FAM  CAO
CONECT      FAM    1 CBI
CONECT      CAO    3 CBI  CAQ  H28
CONECT      CAQ    3 CBJ  CAO  H29
CONECT      NAZ    3 CBH  CBL  H25
CONECT      CBL    4 NAZ  CBE  CAX  H23
CONECT      CBE    3 CBL  OAC  OAJ
CONECT      OAC    1 CBE
CONECT      CAX    4 CBL  CAU  H21  H22
CONECT      CAU    4 CAX  CBG  H19  H20
CONECT      CBG    3 CAU  OAE  N
CONECT      OAE    1 CBG
CONECT      OAJ    2 CBE  H24
CONECT      PBN    4 OAL  OAG  OBB  NBA
CONECT      OAL    1 PBN
CONECT      OAG    2 PBN  H9
CONECT      OBB    2 PBN  CAS
CONECT      CAS    4 OBB  CAR  H10  H11
CONECT      CAR    4 CAS  CB   H12  H13
CONECT      CB     4 CAR  CA   H14  H15
CONECT      CA     4 CB   C    N    H16
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H17
CONECT      O      1 C
CONECT      N      3 CBG  CA   H18
CONECT      NBA    3 PBN  CBM  H8
CONECT      CBM    4 NBA  CBF  CAW  H6
CONECT      CBF    3 CBM  OAK  OAD
CONECT      OAK    1 CBF
CONECT      CAW    4 CBM  CAT  H4   H5
CONECT      CAT    4 CAW  CBC  H2   H3
CONECT      CBC    3 CAT  OAA  OAH
CONECT      OAA    1 CBC
CONECT      OAH    2 CBC  H1
CONECT      OAD    2 CBF  H7
CONECT      H26    1 CAP
CONECT      H27    1 CAN
CONECT      H28    1 CAO
CONECT      H29    1 CAQ
CONECT      H25    1 NAZ
CONECT      H23    1 CBL
CONECT      H21    1 CAX
CONECT      H22    1 CAX
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H24    1 OAJ
xxCONECT      H9     1 OAG
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CB
CONECT      H15    1 CB
CONECT      H16    1 CA
CONECT      H17    1 OXT
CONECT      H18    1 N
CONECT      H8     1 NBA
CONECT      H6     1 CBM
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H2     1 CAT
CONECT      H3     1 CAT
CONECT      H1     1 OAH
CONECT      H7     1 OAD
END   
HET    CTW             69
HETNAM     CTW N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3
HETNAM   2 CTW -dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norva
HETNAM   3 CTW line
FORMUL      CTW    C22 H29 F1 N3 O13 P1

RESIDUE   CTX     57
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   C20  HB1  HB2
CONECT      OL     2 CA1  C1
CONECT      CA1    4 OL   CB1 HA11 HA12
CONECT      CB1    4 CA1  NI  HB11 HB12
CONECT      C1     3 OL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   C20
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 CB   C7   C18
CONECT      NI     3 CB1  C21  C22
CONECT      C21    4 NI  H211 H212 H213
CONECT      C22    4 NI  H221 H222 H223
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    CTX             57
HETSYN     CTX TRANS FORM OF TAMOXIFEN
HETNAM     CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY
HETNAM   2 CTX LETHANAMINE
FORMUL      CTX    C26 H29 N1 O1

RESIDUE   CTY    121
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  O13
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11 HO12
CONECT      O13    2 C12 HO13
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6   C38
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      C38    4 O10 H381 H382 H383
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    CTY            121
HETNAM     CTY CLARITHROMYCIN
FORMUL      CTY    C38 H69 N1 O13

RESIDUE   CTZ     54
CONECT      N1     2 C2   C9
CONECT      C2     4 N1   C3   C10  O33
CONECT      C3     3 C2   N4   O18
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C26
CONECT      C9     3 N1   N4   C8
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C3
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  H25
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C2   H33
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
END   
HET    CTZ             54
HETSYN     CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PH
HETSYN   2 CTZ ENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CTZ C2-HYDROXY-COELENTERAZINE
FORMUL      CTZ    C26 H21 N3 O4

RESIDUE    CU      1
END   
HET    CU               1
HETNAM     CU  COPPER (II) ION
FORMUL      CU     Cu1 2+

RESIDUE   CU0     29
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    2 PB   H13
CONECT      O2B    2 PB   H1
CONECT      O3B    1 PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 O4'  C2'  H11  H12
xxCONECT      H1     1 O2B
xxCONECT      H3     1 O2A
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C1'
xxCONECT      H13    1 O1B
END   
HET    CU0             29
HETNAM     CU0 [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methy
HETNAM   2 CU0 l phosphono hydrogen phosphate
FORMUL      CU0    C5 H12 O10 P2

RESIDUE   CU1      1
END   
HET    CU1              1
HETNAM     CU1 COPPER (I) ION
FORMUL      CU1    Cu1 1+

RESIDUE   CU3      1
END   
HET    CU3              1
HETNAM     CU3 COPPER (III) ION
FORMUL      CU3    Cu1 3+

RESIDUE   CU4     50
CONECT      C01    4 S02  H1   H2   H3
CONECT      C05    3 C06  C10  S02
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C05  C09  H7
CONECT      C11    3 C08  C15  N12
CONECT      C14    3 C15  N13  H8
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  N18  O17
CONECT      C19    3 C20  C25  N18
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C25  F24
CONECT      C25    3 C19  C23  H12
CONECT      C26    3 C27  C31  N13
CONECT      C27    3 C26  C28  H13
CONECT      C28    3 C27  C29  H14
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C26  C30  H16
CONECT      C32    2 C29  N33
CONECT      F24    1 C23
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  C26  N12
CONECT      N18    3 C16  C19  H17
CONECT      N33    1 C32
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      O17    1 C16
CONECT      S02    4 C01  C05  O03  O04
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 N18
END   
HET    CU4             50
HETNAM     CU4 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfon
HETNAM   2 CU4 yl)phenyl]-1H-pyrazole-4-carboxamide
FORMUL      CU4    C24 H17 F1 N4 O3 S1

RESIDUE   CU5     35
CONECT      C10    3 C01  C09  O11
CONECT      C15    4 O14 H151 H152 H153
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C16 H211
CONECT      C01    4 C10  C02 H011 H012
CONECT      C02    4 C01  O03  C16 H021
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C09
CONECT      C05    3 C04  C06  O14
CONECT      C06    3 C05  C07  O13
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  O12
CONECT      C09    3 C10  C04  C08
CONECT      O11    1 C10
CONECT      O12    2 C08 H121
CONECT      O13    2 C06 H131
CONECT      O14    2 C15  C05
CONECT      C16    3 C17  C21  C02
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H071    1 C07
CONECT     H121    1 O12
CONECT     H131    1 O13
CONECT     H181    1 C18
CONECT     H191    1 C19
END   
HET    CU5             35
HETNAM     CU5 S-Dihydrowogonin
FORMUL      CU5    C16 H14 O5

RESIDUE   CU6     74
CONECT      C1     3 N2   N1   O1
CONECT      C2     4 C3   C4   N1   H1
CONECT      C3     4 C2   S1   H2   H3
CONECT      C4     4 C2   C5   N2   H4
CONECT      C5     4 C4   C6   S1   H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C11    4 C12  N3   H14  H15
CONECT      C13    4 C14  N4   H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C16    3 C17  N5   H20
CONECT      C17    3 C16  C18  H21
CONECT      C19    3 C18  C15  H22
CONECT      C20    4 C21  N4   H23  H24
CONECT      C22    3 C26  N6   C21
CONECT      C25    3 C26  C24  H25
CONECT      C26    3 C22  C25  H26
CONECT      N6     3 C22  CU1  C23
CONECT      C23    3 N6   C24  H27
CONECT      C24    3 C25  C23  H28
CONECT      C21    4 C20  C22  H29  H30
CONECT      N4     4 C13  C20  CU1  C12
CONECT      N5     3 C16  CU1  C15
CONECT      C18    3 C17  C19  H31
CONECT      C15    3 C14  C19  N5
CONECT      C12    4 C11  N4   H32  H33
CONECT      N3     3 C11  C10  H34
CONECT      C10    3 C9   N3   O2
CONECT      O2     1 C10
CONECT      N2     3 C1   C4   H35
CONECT      S1     2 C3   C5
CONECT      N1     3 C1   C2   H36
CONECT      O1     1 C1
CONECT      O3     1 CU1
CONECT      O4     1 CU1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C18
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 N3
CONECT      H35    1 N2
CONECT      H36    1 N1
END   
HET    CU6             74
HETNAM     CU6 [CuII(biot-et-dpea)]2+
FORMUL      CU6    C26 H36 Cu1 N6 O4 S1

RESIDUE   CU7     30
CONECT      C12    4 C10  O13  H1   H2
CONECT      O1     2 C2   H3
CONECT      O6     2 C5   P7
CONECT      C2     4 O1   C3   H4   H5
CONECT      C3     4 C2   C5   O4   H6
CONECT      C5     4 O6   C3   H7   H8
CONECT      O4     2 C3   H9
CONECT      O15    2 P7   H10
CONECT      P7     4 O6   O15  O14  O8
CONECT      O14    1 P7
CONECT      O8     2 P7   C9
CONECT      C9     4 O8   C10  H11  H12
CONECT      C10    4 C12  C9   O11  H13
CONECT      O13    2 C12  H14
CONECT      O11    2 C10  H15
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 O1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 O4
xxCONECT      H10    1 O15
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 O13
CONECT      H15    1 O11
END   
HET    CU7             30
HETNAM     CU7 (2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydro
HETNAM   2 CU7 gen phosphate
FORMUL      CU7    C6 H15 O8 P1

RESIDUE   CU8     31
CONECT      O      1 C12
CONECT      C12    3 O    N3   C5
CONECT      N3     3 C12  H1   H2
CONECT      C5     3 C12  C    C4
CONECT      C      3 C5   N    N1
CONECT      N      3 C    N2   C1
CONECT      N2     2 N    C4
CONECT      C4     3 C5   N2   H3
CONECT      N1     2 C    C3
CONECT      C3     3 N1   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 N    C2   C6
CONECT      C6     3 C1   C10  C7
CONECT      C10    3 C6   C11  H6
CONECT      C11    3 C10  C9   H7
CONECT      C9     3 C11  C8   H8
CONECT      C8     3 C9   C13  C7
CONECT      C13    4 C8   H9   H10  H11
CONECT      C7     3 C6   C8   H12
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C7
END   
HET    CU8             31
HETNAM     CU8 7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxami
HETNAM   2 CU8 de
FORMUL      CU8    C14 H12 N4 O1

RESIDUE   CU9     96
CONECT      N1     4 C2   C6   C43  C47
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 N1   C5   C36  H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   O37
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  O39
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C18  N20  C24  H19
CONECT      N20    4 C19  C21  C44  C45
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  C28
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  O40
CONECT      C27    3 C26  C28  O42
CONECT      C28    3 C24  C27  O29
CONECT      O29    2 C28  C30
CONECT      C30    3 O29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    4 C6   C33  H36 H36A
CONECT      O37    2 C8   C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      O39    2 C13  C48
CONECT      O40    2 C26  C41
CONECT      C41    4 O40  H41 H41A H41B
CONECT      O42    2 C27  C46
CONECT      C43    4 N1   H43 H43A H43B
CONECT      C44    4 N20  H44 H44A H44B
CONECT      C45    4 N20  H45 H45A H45B
CONECT      C46    4 O42  H46 H46A H46B
CONECT      C47    4 N1   H47 H47A H47B
CONECT      C48    4 O39  H48 H48A H48B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    CU9             96
HETSYN     CU9 metocurine
HETNAM     CU9 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocurar
HETNAM   2 CU9 an-2,2'-diium
FORMUL      CU9    C40 H48 N2 O6 2+

RESIDUE   CUA      2
CONECT      CU1    1 CU2
CONECT      CU2    1 CU1
END   
HET    CUA              2
HETNAM     CUA DINUCLEAR COPPER ION
FORMUL      CUA    Cu2

RESIDUE   CUB     20
CONECT      C3Z    4 C2Z  C4Z  H31  H32
CONECT      C2Z    4 C3Z  C1Z  H21  H22
CONECT      C1Z    4 C2Z  NZ   H11  H12
CONECT      NZ     3 C1Z  CU   CZ
CONECT      CU     1 NZ
CONECT      MO     4 S    CZ   OM2  OM1
CONECT      S      2 MO   CZ
CONECT      CZ     4 NZ   MO   S    OM2
CONECT      OM2    2 MO   CZ
CONECT      C4Z    4 C3Z  H41  H42  H43
CONECT      OM1    1 MO
CONECT      H31    1 C3Z
CONECT      H32    1 C3Z
CONECT      H21    1 C2Z
CONECT      H22    1 C2Z
CONECT      H11    1 C1Z
CONECT      H12    1 C1Z
CONECT      H41    1 C4Z
CONECT      H42    1 C4Z
CONECT      H43    1 C4Z
END   
HET    CUB             20
HETNAM     CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
FORMUL      CUB    C5 H9 Cu1 Mo1 N1 O2 S1 5+

RESIDUE   CUC     26
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 CA   C2   C6   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HOXT    1 OXT
END   
HET    CUC             26
HETNAM     CUC CYCLOHEXYLGLYCYL 
FORMUL      CUC    C8 H15 N1 O2

RESIDUE   CUD     24
CONECT      C2     3 N1   N3   O2
CONECT      C4     3 C5   N4   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   N1   HB   HBA
CONECT      N1     3 C2   C6   CB
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C2   C4
CONECT      O2     1 C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    CUD             24
HETNAM     CUD 3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine
FORMUL      CUD    C7 H10 N4 O3

RESIDUE   CUE     28
CONECT      OAA    1 CAN
CONECT      OAB    2 CAL  H1
CONECT      OAC    2 CAM  H2
CONECT      CAD    3 CAF  CAL  H3
CONECT      CAE    3 CAG  CAM  H4
CONECT      CAF    3 CAD  CAQ  H5
CONECT      CAG    3 CAE  CAR  H6
CONECT      CAH    3 CAL  CAO  H7
CONECT      CAI    3 CAM  CAP  H8
CONECT      OAJ    2 CAN  CAO
CONECT      OAK    2 CAP  CAS
CONECT      CAL    3 OAB  CAD  CAH
CONECT      CAM    3 OAC  CAE  CAI
CONECT      CAN    3 OAA  OAJ  CAT
CONECT      CAO    3 CAH  OAJ  CAQ
CONECT      CAP    3 CAI  OAK  CAR
CONECT      CAQ    3 CAF  CAO  CAS
CONECT      CAR    3 CAG  CAP  CAT
CONECT      CAS    3 OAK  CAQ  CAT
CONECT      CAT    3 CAN  CAR  CAS
CONECT      H1     1 OAB
CONECT      H2     1 OAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
END   
HET    CUE             28
HETSYN     CUE 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
HETNAM     CUE Coumestrol
FORMUL      CUE    C15 H8 O5

RESIDUE   CUF     83
CONECT      C1     3 O1   C2   C6
CONECT      F1     1 C11
CONECT      N1     3 CU1  C7   C8
CONECT      O1     2 C1   CU1
CONECT      CU1    4 N1   O1   N2   O2
CONECT      C2     3 C1   C3   H1
CONECT      F2     1 C10
CONECT      N2     3 CU1  C13  C14
CONECT      O2     2 CU1  C20
CONECT      C3     3 C2   O3   C4
CONECT      N3     3 C22  C23  C27
CONECT      O3     2 C3   C21
CONECT      C4     3 C3   C5   H2
CONECT      N4     3 C29  C30  C34
CONECT      O4     2 C18  C28
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 N1   C6   H4
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 F2   C9   C11
CONECT      C11    3 F1   C10  C12
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 N2   C8   C12
CONECT      C14    3 N2   C15  H7
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 O4   C17  C19
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 O2   C15  C19
CONECT      C21    4 O3   C22  H11  H12
CONECT      C22    4 N3   C21  H13  H14
CONECT      C23    4 N3   C24  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 N3   C26  H23  H24
CONECT      C28    4 O4   C29  H25  H26
CONECT      C29    4 N4   C28  H27  H28
CONECT      C30    4 N4   C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C31  C33  H33  H34
CONECT      C33    4 C32  C34  H35  H36
CONECT      C34    4 N4   C33  H37  H38
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
END   
HET    CUF             83
HETSYN     CUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5
HETSYN   2 CUF -difluoro-1,2-phenylenediamine-Copper (II)
HETNAM     CUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa
HETNAM   2 CUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol
HETNAM   3 CUF ato-kappaO}(2-)]copper (II)
FORMUL      CUF    C34 H38 Cu1 F2 N4 O4

RESIDUE   CUG     45
CONECT      N      3 CA   CAW  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   NBI  SAT  H4
CONECT      CAA    4 OAR  H5   H6   H7
CONECT      CAJ    3 CBC  SAU  H8
CONECT      CAK    4 CAX  O2   H9   H10
CONECT      CAL    4 CAX  SAT  H11  H12
CONECT      CAV    3 CBA  OAD  OAI
CONECT      CAW    3 N    CAZ  OAE
CONECT      CAX    3 CAK  CAL  CBA
CONECT      CAZ    3 CAW  CBC  NAM
CONECT      CBA    3 CAV  CAX  NBI
CONECT      CBB    3 NAC  NAN  SAU
CONECT      CBC    3 CAJ  CAZ  NAN
CONECT      NAC    3 CBB  H15  H16
CONECT      NAM    2 CAZ  OAR
CONECT      NAN    2 CBB  CBC
CONECT      NBI    3 CB   CBA  H17
CONECT      O2     2 CAK  H19
CONECT      OAD    2 CAV  H20
CONECT      OAE    1 CAW
CONECT      OAI    1 CAV
CONECT      OAR    2 CAA  NAM
CONECT      SAT    2 CB   CAL
CONECT      SAU    2 CAJ  CBB
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H15    1 NAC
CONECT      H16    1 NAC
CONECT      H17    1 NBI
CONECT      H19    1 O2
CONECT      H20    1 OAD
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    CUG             45
HETNAM     CUG (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth
HETNAM   2 CUG oxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl
HETNAM   3 CUG )-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      CUG    C14 H17 N5 O7 S2

RESIDUE   CUH     27
CONECT      C10    3 C09  C11  O17
CONECT      C13    3 C12  C14 H131
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12  O16
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C09 H141
CONECT      O15    2 C12 H151
CONECT      O16    2 C11 H161
CONECT      O17    2 C10 H171
CONECT     H131    1 C13
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H141    1 C14
CONECT     H151    1 O15
CONECT     H161    1 O16
CONECT     H171    1 O17
END   
HET    CUH             27
HETNAM     CUH 2,3,4-Trihydroxybenzophenone
FORMUL      CUH    C13 H10 O4

RESIDUE   CUK      6
CONECT      S1     4 CU1  CU2  CU3  CU4
CONECT      CU1    2 S1   S2
CONECT      S2     2 CU1  CU4
CONECT      CU2    1 S1
CONECT      CU3    1 S1
CONECT      CU4    2 S1   S2
END   
HET    CUK              6
HETNAM     CUK [4Cu:2S] cluster
FORMUL      CUK    Cu4 S2

RESIDUE   CUL      3
CONECT      CU     2 CL1  CL2
CONECT      CL1    1 CU
CONECT      CL2    1 CU
END   
HET    CUL              3
HETNAM     CUL COPPER (II) CHLORIDE
FORMUL      CUL    Cl2 Cu1

RESIDUE   CUM      6
CONECT      CU     1 S
CONECT      S      2 CU   MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    2 MO   HO2
CONECT      OM1    1 MO
CONECT      HO2    1 OM2
END   
HET    CUM              6
HETNAM     CUM CU(I)-S-MO(VI)(=O)OH CLUSTER
FORMUL      CUM    Cu1 H1 Mo1 O2 S1 7+

RESIDUE   CUN      6
CONECT      CU     1 S
CONECT      S      2 CU   MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    2 MO   HO2
CONECT      OM1    1 MO
CONECT      HO2    1 OM2
END   
HET    CUN              6
HETNAM     CUN CU(I)-S-MO(IV)(=O)OH CLUSTER
FORMUL      CUN    Cu1 H1 Mo1 O2 S1 5+

RESIDUE   CUO      4
CONECT      CU1    2 O1   O2
CONECT      CU2    2 O1   O2
CONECT      O1     2 CU1  CU2
CONECT      O2     2 CU1  CU2
END   
HET    CUO              4
HETSYN     CUO CU-O2-CU LINKAGE
HETNAM     CUO CU2-O2 CLUSTER
FORMUL      CUO    Cu2 O2

RESIDUE   CUP     34
CONECT      O3     1 C8
CONECT      C8     3 O3   O2   C9
CONECT      O2     2 C8   CU1
CONECT      C9     4 C8   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N1     3 C9   CU1  C1
CONECT      CU1    3 O2   N1   O1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O1   C6
CONECT      O1     2 CU1  C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    CUP             34
HETNAM     CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II)
FORMUL      CUP    C16 H13 Cu1 N1 O3

RESIDUE   CUQ     26
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C12  C14 H131
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  C09  O08
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12  O16
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C09 H141
CONECT      O08    1 C07
CONECT      O15    2 C12 H151
CONECT      O16    2 C11 H161
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H141    1 C14
CONECT     H151    1 O15
CONECT     H161    1 O16
END   
HET    CUQ             26
HETNAM     CUQ [3,4-bis(oxidanyl)phenyl]-phenyl-methanone
FORMUL      CUQ    C13 H10 O3

RESIDUE   CUR     47
CONECT      O16    2 C15  H1
CONECT      C15    3 O16  C17  C10
CONECT      C17    3 C15  C18  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H6
CONECT      C23    3 C24  C22  H7
CONECT      C22    3 C23  O4'  C21
CONECT      O4'    2 C22  H8
CONECT      C21    3 C22  O26  C20
CONECT      O26    2 C21  C27
CONECT      C27    4 O26  H9   H10  H11
CONECT      C20    3 C19  C21  H12
CONECT      C10    3 C15  C9   H13
CONECT      C9     3 C10  O2   C8
CONECT      O2     1 C9
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 C8   C1   H15
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3O
CONECT      C3O    4 O3   H17  H18  H19
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H20
CONECT      C5     3 C4   C6   H21
CONECT      C6     3 C1   C5   H22
CONECT      H1     1 O16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H6     1 C24
CONECT      H7     1 C23
CONECT      H8     1 O4'
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C20
CONECT      H13    1 C10
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C2
CONECT      H17    1 C3O
CONECT      H18    1 C3O
CONECT      H19    1 C3O
CONECT      H20    1 O4
CONECT      H21    1 C5
CONECT      H22    1 C6
END   
HET    CUR             47
HETSYN     CUR Curcumin, enol form
HETNAM     CUR (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)
HETNAM   2 CUR hepta-1,4,6-trien-3-one
FORMUL      CUR    C21 H20 O6

RESIDUE   CUS     33
CONECT      O2     2 C8   CU1
CONECT      C8     3 O2   O3   C9
CONECT      O3     1 C8
CONECT      C9     4 C8   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C16  C12  H11
CONECT      C16    4 C11 H161 H162 H163
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     3 C9   CU1  C1
CONECT      CU1    3 O2   N1   O1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O1   C6
CONECT      O1     2 CU1  C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
END   
HET    CUS             33
HETNAM     CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II)
FORMUL      CUS    C13 H15 Cu1 N1 O3

RESIDUE   CUT     26
CONECT      C10    3 C09  C11  O16
CONECT      C13    3 C12  C14 H131
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C04  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C09 H141
CONECT      O15    2 C12 H151
CONECT      O16    2 C10 H161
CONECT     H131    1 C13
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 O15
CONECT     H161    1 O16
END   
HET    CUT             26
HETNAM     CUT [2,4-bis(oxidanyl)phenyl]-phenyl-methanone
FORMUL      CUT    C13 H10 O3

RESIDUE   CUU     41
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H1
CONECT      O2A    2 PA   H2
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H3
CONECT      O3B    2 PB   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  C2'  H8   H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H13
CONECT      N6     3 C6   H14  H15
CONECT      H1     1 C8
xxCONECT      H2     1 O2A
xxCONECT      H4     1 O3B
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 C3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C1'
CONECT      H13    1 C2
CONECT      H14    1 N6
CONECT      H15    1 N6
xxCONECT      H3     1 O2B
END   
HET    CUU             41
HETNAM     CUU [(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-o
HETNAM   2 CUU xolan-2-yl]methyl phosphono hydrogen phosphate
FORMUL      CUU    C10 H15 N5 O9 P2

RESIDUE   CUV      9
CONECT      NI     1 FE2
CONECT      S1     2 FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     2 FE2  FE4
CONECT      S4     2 FE1  FE3
CONECT      FE1    2 S2   S4
CONECT      FE2    2 NI   S3
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
END   
HET    CUV              9
HETSYN     CUV C cluster, oxidized
HETNAM     CUV Fe(4)-Ni(1)-S(4) cluster, oxidized
FORMUL      CUV    Fe4 Ni1 S4

RESIDUE   CUW     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H5
CONECT      CB     4 CA   OB   CG   H6
CONECT      OB     2 CB   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   CE   H10  H11
CONECT      CE     4 CD   NZ   H12  H13
CONECT      NZ     3 CE   H14  H15
CONECT      OXT    1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 O
CONECT      H6     1 CB
CONECT      H7     1 OB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H14    1 NZ
CONECT      H15    1 NZ
END   
HET    CUW             25
HETSYN     CUW 3-hydroxy-L-lysine
HETNAM     CUW (2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid
FORMUL      CUW    C6 H14 N2 O3

RESIDUE   CUX     48
CONECT      C4     3 C5   N3   NAG
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAA
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBB    3 CBA  H1   O5
CONECT      CBA    4 CBB  NAA  H4   H20
CONECT      NAA    3 C6   CBA  H21
CONECT      C2     3 N1   N3   H5
CONECT      CAI    3 C5   CAH  H6
CONECT      CAH    3 CAI  NAG  H7
CONECT      NAG    3 C4   CAH  CAK
CONECT      CAK    4 NAG  OAL  CAP  H8
CONECT      OAL    2 CAK  CAM
CONECT      CAP    4 CAK  OAQ  CAN  H9
CONECT      OAQ    2 CAP  H10
CONECT      CAN    4 CAP  OAO  CAM  H11
CONECT      OAO    2 CAN  H12
CONECT      CAM    4 OAL  CAN  CAR  H13
CONECT      CAR    4 CAM  OAS  CAT  H14
CONECT      OAS    2 CAR  H15
CONECT      CAT    3 CAR  CAU  CAY
CONECT      CAU    3 CAT  CAV  H16
CONECT      CAV    3 CAU  CAW  H17
CONECT      CAW    3 CAV  CLA  CAX
CONECT      CLA    1 CAW
CONECT      CAX    3 CAW  CAY  H18
CONECT      CAY    3 CAT  CAX  H19
CONECT      H1     1 CBB
CONECT      H4     1 CBA
CONECT      H5     1 C2
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAK
CONECT      H9     1 CAP
CONECT      H10    1 OAQ
CONECT      H11    1 CAN
CONECT      H12    1 OAO
CONECT      H13    1 CAM
CONECT      H14    1 CAR
CONECT      H15    1 OAS
CONECT      H16    1 CAU
CONECT      H17    1 CAV
CONECT      H18    1 CAX
CONECT      H19    1 CAY
CONECT      H20    1 CBA
CONECT      H21    1 NAA
CONECT      O5     1 CBB
END   
HET    CUX             48
HETNAM     CUX 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophe
HETNAM   2 CUX nyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrr
HETNAM   3 CUX olo[2,3-d]pyrimidin-4-yl]amino]ethanal
FORMUL      CUX    C19 H19 Cl1 N4 O5

RESIDUE   CUY    128
CONECT      CBD    4 CBE  H1   H2   C1
CONECT      CBE    4 CBD  CBF  H4   H5
CONECT      CBF    4 CBE  CBG  H6   H7
CONECT      CBG    4 CBF  CBH  H8   H9
CONECT      CBH    4 CBG  CBI  H10  H11
CONECT      CBI    4 CBH  CBJ  H12  H13
CONECT      CBJ    4 CBI  CBK  H14  H15
CONECT      CBK    4 CBJ  CBL  H16  H17
CONECT      CBL    4 CBK  CBM  H18  H19
CONECT      CBM    4 CBL  CAW  H20  H21
CONECT      CAW    4 CBM  CAV  H22  H23
CONECT      CAV    4 CAW  CAU  H24  H25
CONECT      CAU    4 CAV  CAT  H26  H27
CONECT      CAT    4 CAU  CAS  H28  H29
CONECT      CAS    4 CAT  CAR  H30  H31
CONECT      CAR    4 CAS  OAQ  H32  H33
CONECT      OAQ    2 CAR  CAP
CONECT      CAP    3 OAQ  OBO  CAO
CONECT      OBO    1 CAP
CONECT      CAO    4 CAP  CAN  H34  H35
CONECT      CAN    4 CAO  CAM  H36  H37
CONECT      CAM    4 CAN  CAL  H38  H39
CONECT      CAL    4 CAM  CAK  H40  H41
CONECT      CAK    4 CAL  CAJ  H42  H43
CONECT      CAJ    4 CAK  CAI  H44  H45
CONECT      CAI    4 CAJ  CAH  H46  H47
CONECT      CAH    4 CAI  CAG  H48  H3
CONECT      CAG    4 CAH  CAF  H49  H67
CONECT      CAF    4 CAG  CAE  H50  H51
CONECT      CAE    4 CAF  CAD  H52  H53
CONECT      CAD    4 CAE  CAC  H54  H55
CONECT      CAC    4 CAD  CAB  H56  H57
CONECT      CAB    4 CAC  CAA  H58  H59
CONECT      CAA    4 CAB  C40  H60  H61
CONECT      C40    4 CAA  C41  H62  H63
CONECT      C41    4 C40  H64  H65  H66
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H4     1 CBE
CONECT      H5     1 CBE
CONECT      H6     1 CBF
CONECT      H7     1 CBF
CONECT      H8     1 CBG
CONECT      H9     1 CBG
CONECT      H10    1 CBH
CONECT      H11    1 CBH
CONECT      H12    1 CBI
CONECT      H13    1 CBI
CONECT      H14    1 CBJ
CONECT      H15    1 CBJ
CONECT      H16    1 CBK
CONECT      H17    1 CBK
CONECT      H18    1 CBL
CONECT      H19    1 CBL
CONECT      H20    1 CBM
CONECT      H21    1 CBM
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAR
CONECT      H33    1 CAR
CONECT      H34    1 CAO
CONECT      H35    1 CAO
CONECT      H36    1 CAN
CONECT      H37    1 CAN
CONECT      H38    1 CAM
CONECT      H39    1 CAM
CONECT      H40    1 CAL
CONECT      H41    1 CAL
CONECT      H42    1 CAK
CONECT      H43    1 CAK
CONECT      H44    1 CAJ
CONECT      H45    1 CAJ
CONECT      H46    1 CAI
CONECT      H47    1 CAI
CONECT      H48    1 CAH
CONECT      H49    1 CAG
CONECT      H50    1 CAF
CONECT      H51    1 CAF
CONECT      H52    1 CAE
CONECT      H53    1 CAE
CONECT      H54    1 CAD
CONECT      H55    1 CAD
CONECT      H56    1 CAC
CONECT      H57    1 CAC
CONECT      H58    1 CAB
CONECT      H59    1 CAB
CONECT      H60    1 CAA
CONECT      H61    1 CAA
CONECT      H62    1 C40
CONECT      H63    1 C40
CONECT      H64    1 C41
CONECT      H65    1 C41
CONECT      H66    1 C41
CONECT      C1     4 CBD  C2   H68  H69
CONECT      C2     4 C1   C3   H70  H71
CONECT      C3     4 C2   C4   H72  H73
CONECT      C4     4 C3   C5   H74  H75
CONECT      C5     4 C4   C6   H76  H77
CONECT      C6     4 C5   C7   H78  H79
CONECT      C7     4 C6   C8   H80  H81
CONECT      C8     4 C7   H82  H83  H84
CONECT      H3     1 CAH
CONECT      H67    1 CAG
CONECT      H68    1 C1
CONECT      H69    1 C1
CONECT      H70    1 C2
CONECT      H71    1 C2
CONECT      H72    1 C3
CONECT      H73    1 C3
CONECT      H74    1 C4
CONECT      H75    1 C4
CONECT      H76    1 C5
CONECT      H77    1 C5
CONECT      H78    1 C6
CONECT      H79    1 C6
CONECT      H80    1 C7
CONECT      H81    1 C7
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H84    1 C8
END   
HET    CUY            128
HETNAM     CUY tetracosyl octadecanoate
FORMUL      CUY    C42 H84 O2

RESIDUE   CUZ      5
CONECT      CU1    3 CU3  CU4  S1
CONECT      CU2    3 CU3  CU4  S1
CONECT      CU3    4 CU1  CU2  CU4  S1
CONECT      CU4    4 CU1  CU2  CU3  S1
CONECT      S1     4 CU1  CU2  CU3  CU4
END   
HET    CUZ              5
HETNAM     CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION
FORMUL      CUZ    Cu4 S1

RESIDUE   CV0     79
CONECT      O1A    2 CGA  H1
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    1 CGA
CONECT      CBA    4 CGA  CAA  H2   H3
CONECT      CAA    4 CBA  C2A  H4   H5
CONECT      C2A    3 CAA  C1A  C3A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  H6
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H7   H8   H9
CONECT      C4A    3 C3A  CHB  NA
CONECT      CHB    3 C4A  C1B  H10
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H11  H12  H13
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    4 C3B  CBB  H14  H15
CONECT      CBB    4 CAB  H16  H17  H18
CONECT      NB     3 C1B  RH   C4B
CONECT      NA     3 C1A  C4A  RH
CONECT      RH     4 NB   NA   ND   NC
CONECT      ND     3 RH   C4D  C1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    4 C3D  CBD  H19  H20
CONECT      CBD    4 CAD  CGD  H21  H22
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H23
CONECT      O2D    1 CGD
CONECT      NC     3 RH   C1C  C4C
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  H24
CONECT      C4B    3 C3B  NB   CHC
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  H25  H26  H27
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC  H28  H29
CONECT      CBC    4 CAC  H30  H31  H32
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  H33
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C3D  C1D  CMD
CONECT      CMD    4 C2D  H34  H35  H36
CONECT      H1     1 O1A
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CHA
CONECT      H7     1 CMA
CONECT      H8     1 CMA
CONECT      H9     1 CMA
CONECT      H10    1 CHB
CONECT      H11    1 CMB
CONECT      H12    1 CMB
CONECT      H13    1 CMB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CAD
CONECT      H20    1 CAD
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 O1D
CONECT      H24    1 CHC
CONECT      H25    1 CMC
CONECT      H26    1 CMC
CONECT      H27    1 CMC
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 CBC
CONECT      H31    1 CBC
CONECT      H32    1 CBC
CONECT      H33    1 CHD
CONECT      H34    1 CMD
CONECT      H35    1 CMD
CONECT      H36    1 CMD
END   
HET    CV0             79
HETNAM     CV0 MESOPORPHYRIN IX CONTAINING Rh
FORMUL      CV0    C34 H36 N4 O4 Rh1

RESIDUE   CV1     57
CONECT      N1     3 C2   C6   C1D
CONECT      BR1    1 C8
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 BR1  N7   N9
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H1B
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA   H2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PB   C5D
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H1'    1 C1'
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
END   
HET    CV1             57
HETSYN     CV1 8-BROMO-CYCLIC-ADP-RIBOSE
HETNAM     CV1 (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,
HETNAM   2 CV1 15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1
HETNAM   3 CV1 -azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16
HETNAM   4 CV1 ^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolat
HETNAM   5 CV1 e 8,10-dioxide
FORMUL      CV1    C15 H21 Br1 N5 O13 P2 1+

RESIDUE   CV2     26
CONECT      C05    4 C07  N06  P02  H1
CONECT      C07    3 C05  C08  C09
CONECT      C08    3 C07  H2   H3
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C09  C13  H8
CONECT      N06    3 C05  H9   H10
CONECT      O01    2 P02  H12
CONECT      O03    1 P02
CONECT      O04    2 P02  H13
CONECT      P02    4 C05  O01  O03  O04
CONECT      H1     1 C05
CONECT      H2     1 C08
CONECT      H3     1 C08
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 N06
CONECT      H10    1 N06
xxCONECT      H12    1 O01
xxCONECT      H13    1 O04
END   
HET    CV2             26
HETNAM     CV2 (S)-(1-amino-2phenylallyl)phosphonic acid
FORMUL      CV2    C9 H12 N1 O3 P1

RESIDUE   CV3     38
CONECT      C13    3 C07  C11 H131
CONECT      C15    3 C12  C14 H151
CONECT      C17    4 N16 H172 H171 H173
CONECT      C20    3 C05  C19 H201
CONECT      C21    3 C05  C08  C23
CONECT      C01    3 C12  N16  O18
CONECT      C02    3 C03  C06  N16
CONECT      C03    3 C02  C19 H031
CONECT      C04    3 C19  C23 H041
CONECT      C05    3 C20  C21 H051
CONECT      C06    3 C02  O09  N10
CONECT      C07    3 C13  C14 H071
CONECT      C08    4 C21  F81  F82  F83
CONECT      O09    1 C06
CONECT      N10    3 C06  C11 H101
CONECT      C11    3 C13  N10  C12
CONECT      C12    3 C15  C01  C11
CONECT      C14    3 C15  C07 H141
CONECT      N16    3 C17  C01  C02
CONECT      O18    1 C01
CONECT      C19    3 C20  C03  C04
CONECT      C23    3 C21  C04 H231
CONECT      F81    1 C08
CONECT      F82    1 C08
CONECT      F83    1 C08
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H101    1 N10
CONECT     H141    1 C14
CONECT     H231    1 C23
END   
HET    CV3             38
HETNAM     CV3 (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylid
HETNAM   2 CV3 ene]-1~{H}-1,4-benzodiazepine-2,5-dione
FORMUL      CV3    C18 H13 F3 N2 O2

RESIDUE   CV4     45
CONECT      C10    3 C09  N11  C29
CONECT      C13    3 C12  C14  H1
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C16  H4
CONECT      C22    4 C19  F23  F24  F25
CONECT      C01    4 N02  H5   H6   H7
CONECT      N02    3 C01  S03  H8
CONECT      S03    4 N02  O04  O05  C06
CONECT      O04    1 S03
CONECT      O05    1 S03
CONECT      C06    3 S03  C07  C29
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C10  C08  H11
CONECT      N11    3 C10  C12  H12
CONECT      C12    3 C13  N11  N28
CONECT      C14    3 C13  N15  N26
CONECT      N15    3 C14  C16  H13
CONECT      C16    3 C17  C21  N15
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C22  C18
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      N26    2 C14  C27
CONECT      C27    3 N26  N28  H15
CONECT      N28    2 C12  C27
CONECT      C29    3 C10  C06  H16
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 N02
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 N11
CONECT      H13    1 N15
CONECT      H14    1 C18
CONECT      H15    1 C27
CONECT      H16    1 C29
END   
HET    CV4             45
HETNAM     CV4 N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimi
HETNAM   2 CV4 din-4-yl)amino]benzene-1-sulfonamide
FORMUL      CV4    C18 H16 F3 N5 O2 S1

RESIDUE   CV5     71
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C12  H2
CONECT      C6     3 C11  C7   C3
CONECT      C11    3 C6   C10  C12
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C12    3 C5   C11  C13
CONECT      C13    4 C12  N14  H7   H8
CONECT      C3     3 C4   C6   O2
CONECT      C1     4 O2   H9   H10  H11
CONECT      O2     2 C3   C1
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H13  H14
CONECT      C16    3 C15  C19  C25
CONECT      C17    4 N14  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21  N24
CONECT      C21    4 N20  C22  H19  H20
CONECT      C22    4 C21  O23  H21  H22
CONECT      O23    2 C22  H23
CONECT      N24    2 N20  C25
CONECT      C25    3 C16  N24  C26
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H24
CONECT      C29    4 N28  C30  C31  H25
CONECT      C30    4 C29  C37  H26  H27
CONECT      C37    3 C30  O39  O38
CONECT      O39    1 C37
CONECT      O38    2 C37  H28
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C31  C35  H33
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H24    1 N28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 O38
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
END   
HET    CV5             71
HETNAM     CV5 (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-
HETNAM   2 CV5 1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3
HETNAM   3 CV5 -yl]carbonylamino]-3-phenyl-propanoic acid
FORMUL      CV5    C30 H32 N4 O5

RESIDUE   CV6     64
CONECT      N1     3 C8   C15  H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     4 O    C1   H5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C10  F
CONECT      C10    3 C9   C11  H9
CONECT      C12    4 N    C13  H10  H11
CONECT      C15    3 N1   C16  O3
CONECT      C17    4 C18  C16  H12  H13
CONECT      C18    4 C17  C16  H14  H15
CONECT      C21    3 C20  C22  O5
CONECT      C24    3 C19  C23  H16
CONECT      C25    4 F1   F2   O4   O5
CONECT      N      3 C12  C11  C4
CONECT      C      4 C1   H17  H18  H19
CONECT      O      2 C3   H20
CONECT      C1     4 C2   C3   C    C4
CONECT      C11    3 C6   C10  N
CONECT      C13    4 C12  C14  O2   H21
CONECT      C14    4 C13  O1   H22  H23
CONECT      C16    4 C15  C17  C18  C19
CONECT      C19    3 C24  C16  C20
CONECT      C20    3 C21  C19  H24
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C24  C22  H25
CONECT      C4     3 C5   N    C1
CONECT      F      1 C9
CONECT      F1     1 C25
CONECT      F2     1 C25
CONECT      O1     2 C14  H26
CONECT      O2     2 C13  H27
CONECT      O3     1 C15
CONECT      O4     2 C25  C22
CONECT      O5     2 C21  C25
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C24
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 O
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C20
CONECT      H25    1 C23
CONECT      H26    1 O1
CONECT      H27    1 O2
END   
HET    CV6             64
HETNAM     CV6 Tezacaftor
FORMUL      CV6    C26 H27 F3 N2 O6

RESIDUE   CV7     72
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C10  C15
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C6   O40  H4
CONECT      C6     4 C4   C8   C38  H6
CONECT      C8     4 C6   C10  C30  H8
CONECT      C10    4 C2   C8   C12  H10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C15  O19  H13
CONECT      C15    4 C2   C13  O16  C26
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  O19  C20  H17
CONECT      O19    2 C13  C17
CONECT      C20    4 C17  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C20  C24 H251 H252
CONECT      C26    3 C15  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  O29 H281 H282
CONECT      O29    2 C28  H29
CONECT      C30    4 C8   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  C38
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  O35  C36
CONECT      O35    1 C34
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C6   C32  C37  C39
CONECT      C39    4 C38 H391 H392 H393
CONECT      O40    2 C4   H40
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H40    1 O40
CONECT      H8     1 C8
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 O29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    CV7             72
HETNAM     CV7 DESISOBUYTYRYL CICLESONIDE
FORMUL      CV7    C28 H38 O6

RESIDUE   CV8     58
CONECT      C10    4 C09  C11  H09  H10
CONECT      C13    4 C09  C12  H16  H15
CONECT      C15    4 O03  H17  H18  H19
CONECT      C17    3 C06  C16  H21
CONECT      C20    4 C19  H25  H26  H24
CONECT      C21    4 C01  H28  H29  H30
CONECT      C01    4 C21  C02  O05  H27
CONECT      C02    4 C01  N01  H02  H03
CONECT      N01    3 C02  C03  C18
CONECT      C03    3 N01  C04  O04
CONECT      C04    4 C03  O01  H04  H05
CONECT      O01    2 C04  N02
CONECT      N02    2 O01  C05
CONECT      C05    3 N02  C06  H06
CONECT      C06    3 C17  C05  C07
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  O02  C14
CONECT      O02    2 C08  C09
CONECT      C09    4 C10  C13  O02  H08
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C13  C11  H13  H14
CONECT      C14    3 C08  O03  C16
CONECT      O03    2 C15  C14
CONECT      C16    3 C17  C14  H20
CONECT      O04    1 C03
CONECT      C18    4 N01  C19  H23  H22
CONECT      C19    4 C20  C18  O05  H01
CONECT      O05    2 C01  C19
CONECT      H09    1 C10
CONECT      H10    1 C10
CONECT      H16    1 C13
CONECT      H15    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H21    1 C17
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H24    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H27    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C04
CONECT      H06    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H20    1 C16
CONECT      H23    1 C18
CONECT      H22    1 C18
CONECT      H01    1 C19
END   
HET    CV8             58
HETNAM     CV8 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methyliden
HETNAM   2 CV8 eamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]
HETNAM   3 CV8 ethanone
FORMUL      CV8    C21 H30 N2 O5

RESIDUE   CV9    133
CONECT      C1     3 C2   O47  O62
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   C36
CONECT      C9     3 C8   C10  H7
CONECT      C10    4 C9   C11  C37  H8
CONECT      C11    4 C10  C12  O54  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  N1   C17
CONECT      N1     2 C16  C18
CONECT      C18    3 N1   O1   C19
CONECT      O1     2 C18  C17
CONECT      C17    3 C16  O1   H14
CONECT      C19    4 C18  C20  C38  H15
CONECT      C20    4 C19  C21  O31  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C38    4 C19  H19  H20  H21
CONECT      O31    2 C20  C69
CONECT      C22    4 C21  C23  O51  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C39  H29
CONECT      C30    4 C29  C31  O47  H30
CONECT      C31    4 C30  C32  C40  H31
CONECT      C32    4 C31  C33  O49  H32
CONECT      C33    4 C32  C34  H33  H34
CONECT      C34    4 C33  C35  O50  H35
CONECT      C35    4 C34  H36  H37  H38
CONECT      O47    2 C1   C30
CONECT      C40    4 C31  H39  H40  H41
CONECT      O49    2 C32  H42
CONECT      O50    2 C34  H43
CONECT      O51    2 C22  H44
CONECT      C36    4 C8   H45  H46  H47
CONECT      C37    4 C10  H48  H49  H50
CONECT      O54    2 C11  C55
CONECT      C55    4 O54  C56  O7   H51
CONECT      C56    4 C55  C57  O63  H52
CONECT      C57    4 C56  C58  O65  H53
CONECT      C58    4 C57  C59  O67  H54
CONECT      C59    4 C58  O7   C68  H55
CONECT      O7     2 C55  C59
CONECT      C39    4 C29  H56  H57  H58
CONECT      O62    1 C1
CONECT      O63    2 C56  C64
CONECT      C64    4 O63  H59  H60  H61
CONECT      O65    2 C57  C66
CONECT      C66    4 O65  H62  H63  H64
CONECT      O67    2 C58  H65
CONECT      C68    4 C59  H66  H67  H68
CONECT      C69    4 O31  H69  H70  H71
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C38
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 O49
CONECT      H43    1 O50
CONECT      H44    1 O51
CONECT      H45    1 C36
CONECT      H46    1 C36
CONECT      H47    1 C36
CONECT      H48    1 C37
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C55
CONECT      H52    1 C56
CONECT      H53    1 C57
CONECT      H54    1 C58
CONECT      H55    1 C59
CONECT      H56    1 C39
CONECT      H57    1 C39
CONECT      H58    1 C39
CONECT      H59    1 C64
CONECT      H60    1 C64
CONECT      H61    1 C64
CONECT      H62    1 C66
CONECT      H63    1 C66
CONECT      H64    1 C66
CONECT      H65    1 O67
CONECT      H66    1 C68
CONECT      H67    1 C68
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C69
CONECT      H71    1 C69
END   
HET    CV9            133
HETNAM     CV9 (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~
HETNAM   2 CV9 {Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-1
HETNAM   3 CV9 3-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-
HETNAM   4 CV9 [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl
HETNAM   5 CV9 -5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramet
HETNAM   6 CV9 hyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritria
HETNAM   7 CV9 conta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
FORMUL      CV9    C49 H71 N1 O12

RESIDUE   CVA     82
CONECT      O4     1 C26
CONECT      C26    3 O4   N3   C27
CONECT      N3     3 C26  C19  N2
CONECT      C19    4 N3   C25  C20  H1
CONECT      C25    4 C19  C24  H2   H39
CONECT      C24    4 C25  C23  H3   H40
CONECT      C23    4 C24  C22  H4   H5
CONECT      C22    4 C23  C21  H6   H7
CONECT      C21    4 C22  C20  H8   H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      N2     2 N3   C18
CONECT      C27    4 C26  C32  C28  H12
CONECT      C32    4 C27  C31  C18  H13
CONECT      C31    4 C32  C30  H14  H15
CONECT      C30    3 C31  C29  H16
CONECT      C29    3 C30  C28  H17
CONECT      C28    4 C27  C29  H18  H19
CONECT      C18    3 N2   C32  C4
CONECT      C4     3 C18  C3   C5
CONECT      C3     3 C4   C2   H20
CONECT      C2     3 C3   C1   H21
CONECT      C5     3 C4   C6   H22
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H23  H24  H25
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H26
CONECT      C11    3 C12  C10  H27
CONECT      C10    3 C11  C9   C13
CONECT      C9     3 C10  C8   H28
CONECT      C8     3 C7   C9   H29
CONECT      C13    3 C10  O1   N
CONECT      O1     1 C13
CONECT      N      3 C13  C14  H30
CONECT      C14    4 N    C15  H31  H32
CONECT      C15    3 C14  O2   N1
CONECT      O2     1 C15
CONECT      N1     3 C15  C16  H33
CONECT      C16    4 N1   C17  H34  H35
CONECT      C17    4 C16  O3   H36  H37
CONECT      O3     2 C17  H38
CONECT      H1     1 C19
CONECT      H2     1 C25
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C27
CONECT      H13    1 C32
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C30
CONECT      H17    1 C29
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C5
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C12
CONECT      H27    1 C11
CONECT      H28    1 C9
CONECT      H29    1 C8
CONECT      H30    1 N
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 N1
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H36    1 C17
CONECT      H37    1 C17
CONECT      H38    1 O3
CONECT      H39    1 C25
CONECT      H40    1 C24
END   
HET    CVA             82
HETNAM     CVA 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-h
HETNAM   2 CVA exahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formami
HETNAM   3 CVA do]-N-(2-hydroxyethyl)acetamide
FORMUL      CVA    C33 H40 N4 O5

RESIDUE   CVB     23
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CX1  CP5
CONECT      CX1    3 CP4  CX2 HX11
CONECT      CX2    3 CX1  CX3 HX21
CONECT      CX3    3 CX2  OX1  OX2
CONECT      OX1    2 CX3  H11
CONECT      OX2    1 CX3
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HX11    1 CX1
CONECT     HX21    1 CX2
CONECT      H11    1 OX1
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    CVB             23
HETNAM     CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
FORMUL      CVB    C9 H9 B1 O4

RESIDUE   CVC     38
CONECT      O01    1 C4
CONECT      C02    3 C01  N01  N02
CONECT      P      4 O5'  O02  OP1  OP2
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H5
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H6
CONECT      C01    3 C02  C8   H7
CONECT      N01    2 C02  C4
CONECT      O1V    2 V    H8
CONECT      N02    3 C02  H9   H10
CONECT      O02    2 P    H11
CONECT      O2V    2 V    H12
CONECT      N9     3 C1'  C4   C8
CONECT      OP1    2 P    H13
CONECT      OP2    1 P
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      C4     3 O01  N01  N9
CONECT      C8     3 C01  N9   H14
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 C2'
CONECT      H6     1 C1'
CONECT      H7     1 C01
CONECT      H8     1 O1V
CONECT      H9     1 N02
CONECT      H10    1 N02
xxCONECT      H11    1 O02
CONECT      H12    1 O2V
xxCONECT      H13    1 OP1
CONECT      H14    1 C8
END   
HET    CVC             38
HETNAM     CVC [(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-
HETNAM   2 CVC pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-
HETNAM   3 CVC vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosph
HETNAM   4 CVC ate
FORMUL      CVC    C9 H14 N3 O10 P1 V1

RESIDUE   CVD     56
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   C15  HA
CONECT      C2     4 C1   O2  H21C H22C
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C14  C4
CONECT      C14    3 C3   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C6   H12
CONECT      C6     3 C12  C4   N1
CONECT      C4     3 C3   C6   C5
CONECT      C5     3 C4   C8   C7
CONECT      C8     3 C5   C11  H8
CONECT      C11    3 C8   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C7   H91
CONECT      C7     3 C5   C9   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C15    4 C1   N2  H151 H152
CONECT      N2     3 C15  C16  H2
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  O3  H171 H172
CONECT      O3     2 C17  C18
CONECT      C18    3 O3   C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  O4
CONECT      O4     2 C19  C24
CONECT      C24    4 O4  H241 H242 H243
CONECT      H1     1 O1
CONECT      HA     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H2     1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HN1    1 N1
END   
HET    CVD             56
HETSYN     CVD CARVEDILOL
HETNAM     CVD (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETH
HETNAM   2 CVD YLAMINO]PROPAN-2-OL
FORMUL      CVD    C24 H26 N2 O4

RESIDUE   CVE     68
CONECT      C4     3 O8   C3   N5
CONECT      C6     3 N1   O7   N5
CONECT      N1     3 C6   C14  C2
CONECT      C9     4 C10  C11  N5   H1
CONECT      C10    4 C9   H2   H3   H4
CONECT      C11    3 C9   N12  O13
CONECT      O7     1 C6
CONECT      C14    4 N1   H5   H6   H7
CONECT      O8     1 C4
CONECT      C2     3 N1   C3   H8
CONECT      C3     3 C4   C2   N15
CONECT      N5     3 C4   C6   C9
CONECT      N12    3 C11  C35  H9
CONECT      O13    1 C11
CONECT      N15    3 C3   C16  H10
CONECT      C16    3 N15  C17  O18
CONECT      C17    3 C16  C19  C23
CONECT      O18    1 C16
CONECT      C19    3 C17  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C17  C22  H14
CONECT      N24    3 C21  C25  H15
CONECT      C25    3 N24  C26  N28
CONECT      C26    3 C25  N27  H16
CONECT      N27    2 C26  C30
CONECT      N28    2 C25  C29
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 N27  C29  C31
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C29  C33  H20
CONECT      C35    4 N12  C36  C39  H21
CONECT      C36    4 C35  O41  H22  H23
CONECT      O37    2 C38  H24
CONECT      C38    3 O37  C39  O40
CONECT      C39    4 C35  C38  H25  H26
CONECT      O40    1 C38
CONECT      O41    2 C36  H27
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C2
CONECT      H9     1 N12
CONECT      H10    1 N15
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 N24
CONECT      H16    1 C26
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 O37
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 O41
END   
HET    CVE             68
HETNAM     CVE (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-
HETNAM   2 CVE 5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimi
HETNAM   3 CVE din-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
FORMUL      CVE    C27 H27 N7 O7

RESIDUE   CVF     38
CONECT      N      3 C1   C2   H3
CONECT      C      4 C1   H2   H1   H
CONECT      O      2 C15  H16
CONECT      C1     3 N    C    O2
CONECT      C10    3 C11  C16  C9
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 O    C14  O1
CONECT      C16    3 C10  C14  H15
CONECT      C2     4 N    C3   H4   H5
CONECT      C3     4 C2   C4   H7   H6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C9   H9
CONECT      C7     3 C4   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C10  C6   C8
CONECT      O1     1 C15
CONECT      O2     1 C1
CONECT      H3     1 N
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H16    1 O
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
END   
HET    CVF             38
HETNAM     CVF 3-[4-(2-acetamidoethyl)phenyl]benzoic acid
FORMUL      CVF    C17 H17 N1 O3

RESIDUE   CVG     14
CONECT      C4     3 C3   C1   H5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   O    N1
CONECT      C1     3 C4   N    C
CONECT      O      2 C2   H3
CONECT      N1     2 C2   N
CONECT      N      2 C1   N1
CONECT      C      4 C1   H2   H1   H
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H3     1 O
END   
HET    CVG             14
HETNAM     CVG 6-methylpyridazin-3-ol
FORMUL      CVG    C5 H6 N2 O1

RESIDUE   CVI     58
CONECT      C1     3 C2   C8   C14
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C2   C6   H71
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      C24    4 N3  H241 H242 H243
CONECT      C25    4 N3  H251 H252 H253
CONECT      N1     3 C5   C20  C21
CONECT      N2     3 C11  C22  C23
CONECT      N3     3 C17  C24  C25
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    CVI             58
HETNAM     CVI CRYSTAL VIOLET
FORMUL      CVI    C25 H30 N3 1+

RESIDUE   CVJ     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N8
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  N9   O13
CONECT      C12    4 C11  C14  H3   H4
CONECT      C14    4 C12  H5   H6   H7
CONECT      C15    3 C16  N8   O17
CONECT      C16    4 C15  C18  C25  H8
CONECT      C18    4 C16  C19  C25  H9
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  N23  H12
CONECT      C24    3 C19  N23  H13
CONECT      C25    4 C16  C18  H14  H15
CONECT      C4     3 C3   C5   H16
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H17
CONECT      C7     4 C5   N9   C10  H18
CONECT      N8     3 C2   C15  H19
CONECT      N9     3 C11  C7   H20
CONECT      C10    4 C7   H21  H22  H23
CONECT      O13    1 C11
CONECT      O17    1 C15
CONECT      N23    2 C22  C24
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C4
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 N8
CONECT      H20    1 N9
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C10
END   
HET    CVJ             48
HETNAM     CVJ (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(p
HETNAM   2 CVJ yridin-3-yl)cyclopropane-1-carboxamide
FORMUL      CVJ    C20 H23 N3 O2

RESIDUE   CVK     55
CONECT      C29    4 O28  H1   H2   H3
CONECT      O28    2 C29  C15
CONECT      C15    3 O28  C14  C16
CONECT      C14    3 C15  N17  C13
CONECT      N17    3 C14  C18  H4
CONECT      C18    3 N17  C23  C19
CONECT      C23    3 C18  C22  H5
CONECT      C22    3 C23  C21  H6
CONECT      C21    3 C22  C20  H7
CONECT      C20    3 C21  C24  C19
CONECT      C24    4 C20  N25  H8   H9
CONECT      N25    3 C24  C27  C26
CONECT      C27    4 N25  H11  H12  H13
CONECT      C26    4 N25  H14  H15  H16
CONECT      C19    3 C18  C20  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  C11  H19
CONECT      C16    3 C15  C11  H20
CONECT      C11    3 C12  C16  C4
CONECT      C4     3 C11  C1   C5
CONECT      C1     3 C4   C2   H21
CONECT      C5     3 C4   O10  C6
CONECT      O10    2 C5   C9
CONECT      C9     4 O10  C8   H22  H23
CONECT      C8     4 C9   O7   H24  H25
CONECT      O7     2 C8   C6
CONECT      C6     3 C5   O7   C3
CONECT      C3     3 C6   C2   H26
CONECT      C2     3 C1   C3   H27
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 N17
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C19
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C1
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C3
CONECT      H27    1 C2
END   
HET    CVK             55
HETNAM     CVK 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethyl
HETNAM   2 CVK amino)methyl]phenyl]-2-methoxy-aniline
FORMUL      CVK    C24 H26 N2 O3

RESIDUE   CVL     68
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C15
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   N1   C11
CONECT      N1     2 C6   N2
CONECT      N2     3 N1   C7   C10
CONECT      C7     4 N2   C8   C9   H8
CONECT      C8     4 C7   H9   H10  H11
CONECT      C9     4 C7   H12  H13  H14
CONECT      C10    3 N2   O2   C11
CONECT      O2     1 C10
CONECT      C11    4 C6   C10  C12  C13
CONECT      C12    4 C11  H15  H16  H17
CONECT      C13    4 C11  H18  H19  H20
CONECT      C14    3 C5   C15  H21
CONECT      C15    3 C2   C14  O3
CONECT      O3     2 C15  C16
CONECT      C16    4 O3   C17  H22  H23
CONECT      C17    4 C16  C18  H24  H25
CONECT      C18    4 C17  C19  H26  H27
CONECT      C19    4 C18  O4   H28  H29
CONECT      O4     2 C19  C20
CONECT      C20    3 O4   C21  C26
CONECT      C21    3 C20  C22  H30
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C23  N3   N6
CONECT      N3     3 C24  N4   H32
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N6
CONECT      N6     2 C24  N5
CONECT      C25    3 C23  C26  H33
CONECT      C26    3 C20  C25  H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 N3
CONECT      H33    1 C25
CONECT      H34    1 C26
END   
HET    CVL             68
HETNAM     CVL 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)pheno
HETNAM   2 CVL xy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-
HETNAM   3 CVL one
FORMUL      CVL    C26 H32 N6 O4

RESIDUE   CVM     73
CONECT      C1     4 C2   O12 H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C6  H41C H42C
CONECT      C6     4 C4   C7   C11  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      O12    2 C1   C13
CONECT      C13    4 O12  O14  C18  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17  O23  H16
CONECT      C17    4 C16  C18  O21  H17
CONECT      C18    4 C13  C17  O22  H18
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    2 C17  H21
CONECT      O22    2 C18  H22
CONECT      O23    2 C16  C24
CONECT      C24    4 O23  O25  C29  H24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  C30  H26
CONECT      C27    4 C26  C28  O32  H27
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C24  C28  O34  H29
CONECT      C30    4 C26  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O32    2 C27  H32
CONECT      O33    2 C28  H33
CONECT      O34    2 C29  H34
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H22    1 O22
CONECT      H20    1 O20
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H28    1 C28
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H34    1 O34
CONECT      H31    1 O31
END   
HET    CVM             73
HETSYN     CVM 4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLU
HETSYN   2 CVM COPYRANOSIDE
HETNAM     CVM CYMAL-4
FORMUL      CVM    C22 H40 O11

RESIDUE   CVN     33
CONECT      C01    3 C02  C03  C07
CONECT      C02    3 C01  C04  O09
CONECT      C03    3 C01  C05  N10
CONECT      C04    3 C02  C06  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C04  C05  H3
CONECT      C07    3 C01  N08  O17
CONECT      C11    3 C12  C13  N10
CONECT      C12    3 C11  C14  H4
CONECT      C13    3 C11  C15  H5
CONECT      C14    3 C12  C16  C18
CONECT      C15    3 C13  C16  C22
CONECT      C16    3 C14  C15  H6
CONECT      C18    4 C14  F19  F20  F21
CONECT      C22    4 C15  F23  F24  F25
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      N08    3 C07  O09  H7
CONECT      N10    3 C03  C11  H8
CONECT      O09    2 C02  N08
CONECT      O17    1 C07
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 N08
CONECT      H8     1 N10
END   
HET    CVN             33
HETNAM     CVN 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazo
HETNAM   2 CVN l-3-one
FORMUL      CVN    C15 H8 F6 N2 O2

RESIDUE   CVO     43
CONECT      N1     3 C2   C6   H1
CONECT      C2     4 N1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   C7   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 N1   C5   H10  H11
CONECT      C7     4 C4   O8   H12  H13
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   N10  O11
CONECT      N10    3 C9   C12  C16
CONECT      O11    1 C9
CONECT      C12    4 N10  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  C15  C17  F18
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 N10  C15  H20  H21
CONECT      C17    4 C14  N19  H22  H23
CONECT      F18    1 C14
CONECT      N19    3 C17  H24  H25
CONECT      H1     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 N19
CONECT      H25    1 N19
END   
HET    CVO             43
HETNAM     CVO piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperi
HETNAM   2 CVO dine-1-carboxylate
FORMUL      CVO    C13 H24 F1 N3 O2

RESIDUE   CVP     64
CONECT      C1     3 C12  N2   C8
CONECT      C3     3 N2   N4   O5
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C1   C11  H2
CONECT      C13    3 C7   N14  H3
CONECT      C15    3 C16  N14  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C7   H6
CONECT      C18    4 C10  N19  H7   H8
CONECT      C20    3 C21  N19  O22
CONECT      C21    3 C20  C23  C27
CONECT      C23    3 C21  C24  H9
CONECT      C24    3 C23  C25  H10
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C21  C26  H12
CONECT      C28    4 C25  N29  H13  H14
CONECT      C30    4 N29  C31  H15  H16
CONECT      N2     3 C1   C3   H17
CONECT      N4     3 C3   C6   H18
CONECT      O5     1 C3
CONECT      C6     4 N4   C7   H19  H20
CONECT      C7     3 C13  C17  C6
CONECT      C8     3 C1   C9   H21
CONECT      C9     3 C8   C10  H22
CONECT      C10    3 C11  C18  C9
CONECT      N14    2 C13  C15
CONECT      N19    3 C18  C20  H23
CONECT      O22    1 C20
CONECT      N29    3 C28  C30  C34
CONECT      C31    4 C30  N32  H25  H26
CONECT      N32    3 C31  C33  H27
CONECT      C33    4 N32  C34  H29  H30
CONECT      C34    4 N29  C33  H31  H32
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 N2
CONECT      H18    1 N4
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 N19
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 N32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
END   
HET    CVP             64
HETNAM     CVP 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methy
HETNAM   2 CVP l]carbamoyl}amino)phenyl]methyl}benzamide
FORMUL      CVP    C26 H30 N6 O2

RESIDUE   CVQ     63
CONECT      C4     3 C3   N29  N5
CONECT      C14    3 C13  C15  H1
CONECT      C6     3 C7   N1   N5
CONECT      C11    3 C7   C10  C12
CONECT      C7     3 C6   C11  N8
CONECT      C10    3 C11  C15  N9
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C14  C12  H3
CONECT      N1     2 C6   C2
CONECT      C3     3 C4   O38  C2
CONECT      C37    4 O36  H4   H5   H6
CONECT      O36    2 C37  C31
CONECT      C31    3 O36  C32  C30
CONECT      C32    3 C31  N33  H7
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  C35  H8
CONECT      C35    3 C34  C30  H9
CONECT      C30    3 C31  C35  N29
CONECT      N29    3 C4   C30  H10
CONECT      N5     2 C4   C6
CONECT      O38    2 C3   C39
CONECT      C39    4 O38  H11  H12  H13
CONECT      C2     3 N1   C3   H14
CONECT      N8     2 C7   N9
CONECT      C15    3 C14  C10  H15
CONECT      N9     3 C10  N8   C16
CONECT      C16    4 N9   C17  H16  H17
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  F23
CONECT      C21    3 C22  C20  H18
CONECT      F23    1 C22
CONECT      C18    3 C17  F28  C19
CONECT      F28    1 C18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  O24
CONECT      O24    2 C20  C25
CONECT      C25    4 O24  C26  H20  H21
CONECT      C26    4 C25  O27  H22  H23
CONECT      O27    2 C26  H24
CONECT      H1     1 C14
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C37
CONECT      H7     1 C32
CONECT      H8     1 C34
CONECT      H9     1 C35
CONECT      H10    1 N29
CONECT      H11    1 C39
CONECT      H12    1 C39
CONECT      H13    1 C39
CONECT      H14    1 C2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C21
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 O27
END   
HET    CVQ             63
HETNAM     CVQ 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyr
HETNAM   2 CVQ idin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phen
HETNAM   3 CVQ oxy]ethanol
FORMUL      CVQ    C27 H24 F2 N6 O4

RESIDUE   CVR     58
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     2 C6   HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      C1D    4 N1   C2D  C4X  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  C4X  C5D  H4D
CONECT      C4X    4 C1D  C4D  H4X H4XA
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PB   C5D
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2B    1 O2B
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H4X    1 C4X
CONECT     H4XA    1 C4X
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
END   
HET    CVR             58
HETNAM     CVR Cyclic adenosine 5'-diphosphocarbocyclic ribose
FORMUL      CVR    C16 H23 N5 O12 P2

RESIDUE   CVT     47
CONECT      C4     3 C5   C10  C3
CONECT      C14    3 C13  C15  H10
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C11    3 N1   C2   H8
CONECT      C7     3 C8   C3   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C4   C9   H7
CONECT      C12    3 C13  N2   O1
CONECT      C13    3 C14  C12  C18
CONECT      N1     2 C11  N2
CONECT      N2     3 C12  N1   H9
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   H1
CONECT      C15    3 C14  C16  O2
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  O4
CONECT      C18    3 C13  C17  H11
CONECT      C19    4 O4   H12  H13  H14
CONECT      C2     3 C11  C3   C1
CONECT      C20    4 O3   H15  H16  H17
CONECT      C21    4 O2   H18  H20  H19
CONECT      O1     1 C12
CONECT      O2     2 C15  C21
CONECT      O3     2 C16  C20
CONECT      O4     2 C17  C19
CONECT      H10    1 C14
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H8     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H9     1 N2
CONECT      H1     1 C1
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H20    1 C21
CONECT      H19    1 C21
END   
HET    CVT             47
HETNAM     CVT 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethyliden
HETNAM   2 CVT eamino]benzamide
FORMUL      CVT    C21 H20 N2 O4

RESIDUE   CVU     23
CONECT      C1     4 O1   C2   H1   HC1
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H1     1 C1
CONECT      HC1    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CVU             23
HETSYN     CVU 6-deoxy-L-tagatose
HETNAM     CVU L-Fuculose open form
FORMUL      CVU    C6 H12 O5

RESIDUE   CVV     60
CONECT      N1     3 C8   C9   H1
CONECT      C4     4 C5   N2   C3   H2
CONECT      C5     4 C4   C6   C17  H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     4 N1   C7   C16  H6
CONECT      C10    3 C15  C11  C9
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 C10  C14  H8
CONECT      C17    4 C5   C22  C16  C18
CONECT      C20    3 C21  C19  O4
CONECT      C21    3 C20  C1   H9
CONECT      C22    4 C17  C23  H10  H11
CONECT      C24    4 N2   C25  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      I1     1 C12
CONECT      C1     3 C21  C2   H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  I1   C11
CONECT      C14    3 C13  C15  H18
CONECT      C16    4 C8   C17  O3   H19
CONECT      C18    3 C17  C19  C2
CONECT      C19    3 C20  C18  O3
CONECT      O2     1 C9
CONECT      C2     3 C1   C18  C3
CONECT      N2     3 C4   C24  C23
CONECT      C23    4 C22  N2   H21  H22
CONECT      C25    4 C24  C26  C27  H23
CONECT      C27    4 C26  C25  H24  H25
CONECT      O3     2 C16  C19
CONECT      C3     4 C4   C2   H26  H27
CONECT      O4     2 C20  H28
CONECT      C9     3 N1   C10  O2
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C1
CONECT      H17    1 C11
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 O4
END   
HET    CVV             60
HETNAM     CVV N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-
HETNAM   2 CVV didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
FORMUL      CVV    C27 H27 I1 N2 O3

RESIDUE   CVW     27
CONECT      C10    3 C13  C09  C11
CONECT      C13    4 C10  H1   H2   H3
CONECT      C02    4 C03  N01  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  N06  H8
CONECT      C07    3 C08  C12  N06
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C04  C07  C11
CONECT      N01    3 C02  H12  H13
CONECT      N06    3 C05  C07  H15
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 N01
CONECT      H13    1 N01
CONECT      H15    1 N06
END   
HET    CVW             27
HETNAM     CVW 2-(5-methyl-1~{H}-indol-3-yl)ethanamine
FORMUL      CVW    C11 H14 N2

RESIDUE   CVX     22
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   O3  H21C H22C
CONECT      O3     2 C2   P
CONECT      P      4 O3   C1   O2   OX0
CONECT      C1     4 P   H11C H12C H13C
CONECT      O2     1 P
CONECT      OX0    2 P    HX0
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
xxCONECT      HX0    1 OX0
END   
HET    CVX             22
HETNAM     CVX O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      CVX    C5 H13 O3 P1

RESIDUE   CVZ     89
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  H4   H5
CONECT      C04    4 C05  N03  H6   H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C07  N09  H14  H15
CONECT      C10    3 C11  C12  N09
CONECT      C11    4 C10  H16  H17  H18
CONECT      C12    3 C10  C13  H19
CONECT      C13    3 C12  N15  O14
CONECT      C16    3 C17  N15  H20
CONECT      C17    3 C16  C18  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C20  H24  H25
CONECT      C20    4 C19  N21  H26  H27
CONECT      C22    4 C23  N21  H28  H29
CONECT      C23    4 C22  H30  H31  H32
CONECT      C24    4 C25  N21  H33  H34
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  N31
CONECT      C27    3 C26  C28  H35
CONECT      C28    3 C27  C29  H36
CONECT      C29    3 C28  C30  H37
CONECT      C30    3 C25  C29  H38
CONECT      C34    3 N09  N15  O35
CONECT      C36    4 C37  N03  H39  H40
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  N43
CONECT      C39    3 C38  C40  H41
CONECT      C40    3 C39  C41  H42
CONECT      C41    3 C40  C42  H43
CONECT      C42    3 C37  C41  H44
CONECT      N03    3 C02  C04  C36
CONECT      N09    3 C08  C10  C34
CONECT      N15    3 C13  C16  C34
CONECT      N21    3 C20  C22  C24
CONECT      N31    3 C26  O32  O33
CONECT      N43    3 C38  O44  O45
CONECT      O14    1 C13
CONECT      O32    1 N31
CONECT      O33    1 N31
CONECT      O35    1 C34
CONECT      O44    1 N43
CONECT      O45    1 N43
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 C39
CONECT      H42    1 C40
CONECT      H43    1 C41
CONECT      H44    1 C42
END   
HET    CVZ             89
HETNAM     CVZ 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-
HETNAM   2 CVZ enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-
HETNAM   3 CVZ 6-methyl-pyrimidine-2,4-dione
FORMUL      CVZ    C33 H44 N6 O6

RESIDUE   CW0     60
CONECT      N1     3 C6   C2   H1
CONECT      C4     4 C5   C7   C3   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 N1   C5   H6   H7
CONECT      C7     4 C4   O8   H8   H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C17    4 C14  N19  H14  H15
CONECT      C20    4 C21  C22  N19  H16
CONECT      C21    4 C20  C22  C23  H17
CONECT      C22    4 C20  C21  H18  H19
CONECT      C24    3 C23  C25  H20
CONECT      C26    3 C25  C27  H21
CONECT      C28    3 C23  C27  H22
CONECT      C2     4 N1   C3   H23  H24
CONECT      C3     4 C4   C2   H25  H26
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   N10  O11
CONECT      N10    3 C9   C12  C16
CONECT      O11    1 C9
CONECT      C12    4 C13  N10  H27  H28
CONECT      C14    4 C13  C15  C17  F18
CONECT      C16    4 C15  N10  H29  H30
CONECT      F18    1 C14
CONECT      N19    3 C17  C20  H31
CONECT      C23    3 C21  C24  C28
CONECT      C25    3 C24  C26  H33
CONECT      C27    3 C26  C28  H34
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 N19
CONECT      H33    1 C25
CONECT      H34    1 C27
END   
HET    CW0             60
HETNAM     CW0 piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-p
HETNAM   2 CW0 henylcyclopropyl]amino]methyl]piperidine-1-carboxylate
FORMUL      CW0    C22 H32 F1 N3 O2

RESIDUE   CW1     98
CONECT      OAH    1 CAL
CONECT      CAL    3 OAH  OAX  HAL
CONECT      OAX    2 CAL  CAN
CONECT      CAN    4 OAX  CAQ  HAN HANA
CONECT      CAQ    4 CAN  CBR  HAQ HAQA
CONECT      CBR    4 CAQ  CAG  OBC  CBM
CONECT      CAG    4 CBR  HAG HAGA HAGB
CONECT      OBC    2 CBR  CBT
CONECT      CBT    4 OBC  CBK  OBB  CBN
CONECT      CBK    4 CBT  OAY  CAT  HBK
CONECT      OAY    2 CBK  CBL
CONECT      CAT    4 CBK  OAV  HAT HATA
CONECT      OAV    2 CAT  CAA
CONECT      CAA    4 OAV  HAA HAAA HAAB
CONECT      OBB    2 CBT  CBM
CONECT      CBM    4 CBR  OBB  OAZ  HBM
CONECT      OAZ    2 CBM  CBN
CONECT      CBN    4 CBT  OAZ  CBI  HBN
CONECT      CBI    4 CBN  OAI  CBL  HBI
CONECT      OAI    2 CBI HOAI
CONECT      CBL    4 OAY  CBI  OBA  HBL
CONECT      OBA    2 CBL  CBQ
CONECT      CBQ    4 OBA  CBF  CBJ  HBQ
CONECT      CBF    3 CBQ  CBD  CBO
CONECT      CBD    3 CBF  CBG  CAO
CONECT      CBG    4 CBD  CAD  CAC  HBG
CONECT      CAD    4 CBG  HAD HADA HADB
CONECT      CAC    4 CBG  HAC HACA HACB
CONECT      CAO    4 CBD  CAP  HAO HAOA
CONECT      CAP    4 CAO  CBO  HAP HAPA
CONECT      CBO    4 CBF  CAP  CAF  CAM
CONECT      CAF    4 CBO  HAF HAFA HAFB
CONECT      CAM    3 CBO  CBE  HAM
CONECT      CBE    3 CAM  CBS  CBP
CONECT      CBS    4 CBE  CAU  OAK  CAS
CONECT      CAU    4 CBS  OAW  HAU HAUA
CONECT      OAW    2 CAU  CAB
CONECT      CAB    4 OAW  HAB HABA HABB
CONECT      OAK    2 CBS HOAK
CONECT      CAS    4 CBS  CAR  HAS HASA
CONECT      CAR    4 CAS  CBP  HAR HARA
CONECT      CBP    4 CBE  CAR  CBH  HBP
CONECT      CBH    4 CBP  CAE  CBJ  HBH
CONECT      CAE    4 CBH  HAE HAEA HAEB
CONECT      CBJ    4 CBQ  CBH  OAJ  HBJ
CONECT      OAJ    2 CBJ HOAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HBK    1 CBK
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBI    1 CBI
CONECT     HOAI    1 OAI
CONECT      HBL    1 CBL
CONECT      HBQ    1 CBQ
CONECT      HBG    1 CBG
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAM    1 CAM
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAK    1 OAK
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBP    1 CBP
CONECT      HBH    1 CBH
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HBJ    1 CBJ
CONECT     HOAJ    1 OAJ
END   
HET    CW1             98
HETNAM     CW1 Cotylenin A
FORMUL      CW1    C34 H52 O12

RESIDUE   CW2     40
CONECT      C05    4 C07  CL6  H1   CL4
CONECT      C07    3 C05  N09  O08
CONECT      C10    4 C11  N09  H3   H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C17    4 C16  N18  H17  H18
CONECT      C19    3 C21  N18  O20
CONECT      C21    4 C19  CL2  CL3  H19
CONECT      N09    3 C07  C10  H20
CONECT      N18    3 C17  C19  H21
CONECT      O08    1 C07
CONECT      O20    1 C19
CONECT      CL6    1 C05
CONECT      CL2    1 C21
CONECT      CL3    1 C21
CONECT      H1     1 C05
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C21
CONECT      H20    1 N09
CONECT      H21    1 N18
CONECT      CL4    1 C05
END   
HET    CW2             40
HETNAM     CW2 N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
FORMUL      CW2    C12 H20 Cl4 N2 O2

RESIDUE   CW4     36
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C12    4 C9   H4   H5   H6
CONECT      C13    4 C9   H7   H8   H9
CONECT      C15    3 N14  N16  H10
CONECT      C17    3 C18  N16  H11
CONECT      C18    3 C17  C19  N14
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  H13  H14
CONECT      C10    4 C5   C9   N14  H15
CONECT      C4     3 C1   C5   H16
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   O11  O8
CONECT      C9     4 C12  C13  C10  O8
CONECT      N14    3 C15  C18  C10
CONECT      N16    2 C15  C17
CONECT      O11    1 C7
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C10
CONECT      H16    1 C4
END   
HET    CW4             36
HETNAM     CW4 (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-di
HETNAM   2 CW4 hydro-1H-2-benzopyran-1-one
FORMUL      CW4    C16 H16 N2 O2

RESIDUE   CW5     53
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   CL7
CONECT      C12    3 C13  C15  N25
CONECT      C13    3 C12  C22  N17
CONECT      C15    3 C12  N14  H2
CONECT      C16    3 C20  N14  N17
CONECT      C19    3 C20  N18  CL2
CONECT      C20    3 C16  C19  H3
CONECT      C22    4 C13  C24  O23  H4
CONECT      C24    4 C22  H5   H6   H7
CONECT      C26    3 N11  N25  O27
CONECT      C28    4 O23  H8   H9   H10
CONECT      C29    4 C30  N10  H11  H12
CONECT      C30    4 C29  C31  H13  H14
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H15
CONECT      CL7    1 C3
CONECT      C8     3 C4   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C29  C8   C32
CONECT      N11    3 C1   C26  H16
CONECT      N14    2 C15  C16
CONECT      N17    3 C13  C16  N18
CONECT      N18    2 C19  N17
CONECT      CL2    1 C19
CONECT      O23    2 C22  C28
CONECT      N25    3 C12  C26  H17
CONECT      O27    1 C26
CONECT      C31    4 C30  C32  H18  H19
CONECT      C32    4 N10  C31  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C6
CONECT      H16    1 N11
CONECT      H17    1 N25
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
END   
HET    CW5             53
HETNAM     CW5 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a
HETNAM   2 CW5 ]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbon
HETNAM   3 CW5 yl-pyridin-3-yl)urea
FORMUL      CW5    C20 H21 Cl2 N7 O3

RESIDUE   CW6     33
CONECT      F18    1 C7
CONECT      C7     3 F18  C6   C8
CONECT      C6     3 C7   C1   H1
CONECT      C1     3 C6   C10  C2
CONECT      C10    3 C1   C9   H2
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C7   C9   O1
CONECT      O1     2 C8   H4
CONECT      C2     4 C1   C5   C3   C4
CONECT      C5     4 C2   H5   H6   H7
CONECT      C3     4 C2   H8   H9   H10
CONECT      C4     3 C2   C11  C15
CONECT      C11    3 C4   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O2   C14
CONECT      O2     2 C13  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C4   C14  H15
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 O1
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O2
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CW6             33
HETNAM     CW6 2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
FORMUL      CW6    C15 H15 F1 O2

RESIDUE   CW7     94
CONECT      C1     4 O1   CBG  H1   H1A
CONECT      O1     2 C1   CBG
CONECT      CAA    3 CAB  HAA HAAA
CONECT      CAB    3 CAA  CAC  CAO
CONECT      CAC    4 CAB  CAD  CAG  HAC
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  CBO  OBR
CONECT      CAG    4 CAC  CAF  CAH  HAG
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  CAM  CBN
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    3 CAK  CAM  CBK
CONECT      CAM    3 CAI  CAL  CAN
CONECT      CAN    4 CAM  CAO  OAQ  HAN
CONECT      CAO    4 CAB  CAN  OAP  HAO
CONECT      OAP    2 CAO HOAP
CONECT      OAQ    2 CAN  CAR
CONECT      CAR    4 OAQ  CAS  OAW  HAR
CONECT      CAS    4 CAR  CAT  OBJ  H21
CONECT      CAT    4 CAS  CAU  OBC  HAT
CONECT      CAU    4 CAT  CAV  OBA  OBE
CONECT      CAV    4 CAU  OAW  CAX  HAV
CONECT      OAW    2 CAR  CAV
CONECT      CAX    4 CAV  OAY  HAX HAXA
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  HAZ HAZA HAZB
CONECT      OBA    2 CAU  CBB
CONECT      CBB    4 OBA  OBC  CBD  HBB
CONECT      OBC    2 CAT  CBB
CONECT      CBD    4 CBB  OBE  CBF  CBG
CONECT      OBE    2 CAU  CBD
CONECT      CBF    4 CBD  HBF HBFA HBFB
CONECT      CBG    4 C1   O1   CBD  HBG
CONECT      OBJ    2 CAS  H34
CONECT      CBK    4 CAL  CBL  CBM  HBK
CONECT      CBL    4 CBK  HBL HBLA HBLB
CONECT      CBM    4 CBK  HBM HBMA HBMB
CONECT      CBN    4 CAI  HBN HBNA HBNB
CONECT      CBO    4 CAF  OBP  HBO HBOA
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    4 OBP  HBQ HBQA HBQB
CONECT      OBR    2 CAF HOBR
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HOAP    1 OAP
CONECT      HAR    1 CAR
CONECT      H21    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HBG    1 CBG
CONECT      H34    1 OBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HBLB    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT     HBMB    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HBNB    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT     HOBR    1 OBR
END   
HET    CW7             94
HETSYN     CW7 (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hy
HETSYN   2 CW7 droxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3
HETSYN   3 CW7 ,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-
HETSYN   4 CW7 1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-y
HETSYN   5 CW7 l)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta
HETSYN   6 CW7 [a,d][8]annulene-1,5-diol
HETNAM     CW7 Cotylenin A
FORMUL      CW7    C33 H50 O11

RESIDUE   CW8     38
CONECT      C5     4 C7   C13  N1   H1
CONECT      C7     4 C5   C8   C12  H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C12    4 C7   C11  H7   H8
CONECT      O14    1 C13
CONECT      C16    4 C17  N15  H9   H10
CONECT      C17    4 C16  C20  F19  H11
CONECT      C21    4 C23  C20  N15  H12
CONECT      C23    2 C21  N24
CONECT      N24    1 C23
CONECT      C20    4 C17  C21  H15  H16
CONECT      F19    1 C17
CONECT      N15    3 C16  C21  C13
CONECT      C13    3 C5   O14  N15
CONECT      N1     3 C5   H17  H18
CONECT      C10    4 C11  C9   H20  H21
CONECT      C9     4 C8   C10  H22  H23
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C21
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 N1
CONECT      H18    1 N1
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C9
CONECT      H23    1 C9
END   
HET    CW8             38
HETNAM     CW8 (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyr
HETNAM   2 CW8 rolidine-2-carbonitrile
FORMUL      CW8    C13 H20 F N3 O

RESIDUE   CWA     35
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C12    4 C9   H4   H5   H6
CONECT      C13    4 C9   H7   H8   H9
CONECT      C15    3 N14  N16  H10
CONECT      C17    3 C18  N16  H11
CONECT      C18    3 C17  C19  N14
CONECT      C19    4 C18  F20  F21  H12
CONECT      C10    4 C5   C9   N14  H13
CONECT      C4     3 C1   C5   H14
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   O11  O8
CONECT      C9     4 C12  C13  C10  O8
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      N14    3 C15  C18  C10
CONECT      N16    2 C15  C17
CONECT      O11    1 C7
CONECT      O8     2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C10
CONECT      H14    1 C4
END   
HET    CWA             35
HETNAM     CWA (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimeth
HETNAM   2 CWA yl-3,4-dihydro-1H-2-benzopyran-1-one
FORMUL      CWA    C15 H14 F2 N2 O2

RESIDUE   CWB     47
CONECT      O13    1 C12
CONECT      C12    3 O13  C14  N11
CONECT      C14    3 C12  C23  N15
CONECT      C23    3 C14  C22  C18
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  N16
CONECT      N16    3 C18  C17  N15
CONECT      C17    4 N16 H171 H172 H173
CONECT      N15    2 C14  N16
CONECT      N11    3 C12  C09  H11
CONECT      C09    4 N11  C10  C08  H09
CONECT      C10    4 C09  C03 H101 H102
CONECT      C03    4 C10  N02  C04  H03
CONECT      C08    4 C09  C07 H081 H082
CONECT      C07    4 C08  N02  C06  H07
CONECT      N02    3 C03  C07  C01
CONECT      C01    4 N02 H011 H012 H013
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    4 C06  C04 H051 H052
CONECT      C04    4 C03  C05 H041 H042
CONECT      H11    1 N11
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H03    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
END   
HET    CWB             47
HETSYN     CWB GRANISETRON
HETNAM     CWB 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3
HETNAM   2 CWB -yl]indazole-3-carboxamide
FORMUL      CWB    C18 H24 N4 O1

RESIDUE   CWC     46
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     4 N2   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 C10  N14  H15
CONECT      C16    3 C12  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N24
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C20  C23  H24
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H9     1 N9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 N24
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    CWC             46
HETNAM     CWC 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]buta
HETNAM   2 CWC namide
FORMUL      CWC    C19 H22 N4 O1

RESIDUE   CWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   HN8 HN8A
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9   H81
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H81    1 O92
END   
HET    CWD             23
HETSYN     CWD chlorowillardiine
HETNAM     CWD 3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-
HETNAM   2 CWD alanine
FORMUL      CWD    C7 H8 Cl1 N3 O4

RESIDUE   CWE     32
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C5   C8   O2
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C6   C9
CONECT      O2     1 C7
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C10  C14 H151
CONECT      O3     2 C13  HO3
CONECT      O4     2 C2   H41
CONECT      O5     2 C4   H51
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT      HO3    1 O3
CONECT      H41    1 O4
CONECT      H51    1 O5
END   
HET    CWE             32
HETNAM     CWE R-naringenin
FORMUL      CWE    C15 H12 O5

RESIDUE   CWF     31
CONECT      OAC    1 CAK
CONECT      CAK    3 OAC  OAD  CAI
CONECT      OAD    2 CAK  H1
CONECT      CAI    4 CAK  CAG  H2   H3
CONECT      CAG    4 CAI  CAE  H4   H5
CONECT      CAE    4 CAG  CAF  H6   H7
CONECT      CAF    4 CAE  CAH  H8   H9
CONECT      CAH    4 CAF  CAJ  H10  H11
CONECT      CAJ    4 CAH  CAL  H12  H13
CONECT      CAL    4 CAJ  CAA  NAB  H14
CONECT      CAA    4 CAL  H15  H16  H17
CONECT      NAB    3 CAL  H18  H19
CONECT      H1     1 OAD
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAL
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 NAB
CONECT      H19    1 NAB
END   
HET    CWF             31
HETNAM     CWF (8S)-8-azanylnonanoic acid
FORMUL      CWF    C9 H19 N1 O2

RESIDUE   CWG     30
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C11    3 C14  C6   H1
CONECT      C12    3 C7   N9   O15
CONECT      C13    4 C7   H2   H3   H4
CONECT      C14    3 C11  C10  CL1
CONECT      C17    4 O15  H5   H6   H7
CONECT      C10    3 C14  C5   H8
CONECT      C5     3 C2   C10  H9
CONECT      C6     3 C2   C11  H10
CONECT      C7     3 C3   C12  C13
CONECT      C8     4 C3   H11  H12  H13
CONECT      N4     2 C1   N9
CONECT      N9     2 C12  N4
CONECT      O15    2 C12  C17
CONECT      CL1    1 C14
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C10
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C8
END   
HET    CWG             30
HETNAM     CWG 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
FORMUL      CWG    C13 H13 Cl1 N2 O1

RESIDUE   CWH     85
CONECT      CBG    4 CAZ  H1   H2   H3
CONECT      CAZ    4 CBG  CBA  CAY  H4
CONECT      CBA    3 CAZ  OBD  CBB
CONECT      OBD    1 CBA
CONECT      CBB    4 CBA  CBE  CBC  H5
CONECT      CBE    4 CBB  H6   H7   H8
CONECT      CBC    4 CBB  OBF  OBH  H9
CONECT      OBF    2 CBC  H10
CONECT      OBH    2 CBC  CAY
CONECT      CAY    4 CAZ  OBH  CAV  H11
CONECT      CAV    4 CAY  CAU  H12  H13
CONECT      CAU    4 CAV  OAW  CAT  H14
CONECT      OAW    2 CAU  CAX
CONECT      CAX    3 OAW  OBI  CBJ
CONECT      OBI    1 CAX
CONECT      CBJ    4 CAX  H15  H16  H17
CONECT      CAT    4 CAU  CAS  H18  H19
CONECT      CAS    4 CAT  CAQ  H20  H21
CONECT      CAQ    4 CAS  CAR  CAP  H22
CONECT      CAR    4 CAQ  H23  H24  H25
CONECT      CAP    4 CAQ  CAO  H26  H27
CONECT      CAO    4 CAP  CAM  H28  H29
CONECT      CAM    4 CAO  OAN  CAL  H30
CONECT      OAN    2 CAM  H31
CONECT      CAL    4 CAM  CAK  H32  H33
CONECT      CAK    4 CAL  CAI  H34  H35
CONECT      CAI    4 CAK  CAJ  CAH  H36
CONECT      CAJ    4 CAI  H37  H38  H39
CONECT      CAH    4 CAI  CAG  H40  H41
CONECT      CAG    4 CAH  NAF  H42  H48
CONECT      NAF    3 CAG  CAD  H49
CONECT      CAD    3 NAF  OAE  CAB
CONECT      OAE    1 CAD
CONECT      CAB    4 CAD  CAC  OAA  H43
CONECT      CAC    4 CAB  H44  H45  H46
CONECT      OAA    2 CAB  H47
CONECT      H1     1 CBG
CONECT      H2     1 CBG
CONECT      H3     1 CBG
CONECT      H4     1 CAZ
CONECT      H5     1 CBB
CONECT      H6     1 CBE
CONECT      H7     1 CBE
CONECT      H8     1 CBE
CONECT      H9     1 CBC
CONECT      H10    1 OBF
CONECT      H11    1 CAY
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAU
CONECT      H15    1 CBJ
CONECT      H16    1 CBJ
CONECT      H17    1 CBJ
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CAQ
CONECT      H23    1 CAR
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 CAO
CONECT      H29    1 CAO
CONECT      H30    1 CAM
CONECT      H31    1 OAN
CONECT      H32    1 CAL
CONECT      H33    1 CAL
CONECT      H34    1 CAK
CONECT      H35    1 CAK
CONECT      H36    1 CAI
CONECT      H37    1 CAJ
CONECT      H38    1 CAJ
CONECT      H39    1 CAJ
CONECT      H40    1 CAH
CONECT      H41    1 CAH
CONECT      H42    1 CAG
CONECT      H43    1 CAB
CONECT      H44    1 CAC
CONECT      H45    1 CAC
CONECT      H46    1 CAC
CONECT      H47    1 OAA
CONECT      H48    1 CAG
CONECT      H49    1 NAF
END   
HET    CWH             85
HETSYN     CWH LC-KA05
HETNAM     CWH [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S}
HETNAM   2 CWH )-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,
HETNAM   3 CWH 11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoy
HETNAM   4 CWH l]amino]tridecan-2-yl] ethanoate
FORMUL      CWH    C27 H49 N1 O8

RESIDUE   CWJ     23
CONECT      C1     3 C2   C4   N3
CONECT      C2     3 C1   C5   C6
CONECT      C12    4 O11  H1   H2   H3
CONECT      C10    4 C7   H4   H5   H6
CONECT      C4     3 C1   C8   H7
CONECT      C5     3 C2   C9   H8
CONECT      C6     3 C2   C7   H9
CONECT      C7     3 C10  C6   N3
CONECT      C8     3 C4   C9   H10
CONECT      C9     3 C5   C8   O11
CONECT      N3     3 C1   C7   H11
CONECT      O11    2 C12  C9
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 N3
END   
HET    CWJ             23
HETNAM     CWJ 5-methoxy-2-methyl-1H-indole
FORMUL      CWJ    C10 H11 N1 O1

RESIDUE   CWK     45
CONECT      CL     1 CAF
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAA
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      CAA    3 O1   CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CL   CAA  CAE
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  CAN
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAN    2 CAJ  NAO
CONECT      NAO    1 CAN
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    CWK             45
HETNAM     CWK 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carb
HETNAM   2 CWK onitrile
FORMUL      CWK    C19 H18 Cl1 N1 O6

RESIDUE   CWL     37
CONECT      OAD    1 CAN
CONECT      CAN    3 OAD  OAF  CAL
CONECT      OAF    2 CAN  H1
CONECT      CAL    4 CAN  CAP  H2   H3
CONECT      CAP    4 CAL  CAO  CAK  H4
CONECT      CAO    4 CAP  CAA  NAB  H5
CONECT      CAA    4 CAO  H6   H7   H8
CONECT      NAB    3 CAO  H9   H10
CONECT      CAK    4 CAP  CAI  H12  H13
CONECT      CAI    4 CAK  CAG  H14  H15
CONECT      CAG    4 CAI  CAH  H16  H17
CONECT      CAH    4 CAG  CAJ  H18  H19
CONECT      CAJ    4 CAH  CAM  H20  H21
CONECT      CAM    3 CAJ  OAE  OAC
CONECT      OAE    1 CAM
CONECT      OAC    2 CAM  H22
CONECT      H1     1 OAF
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAP
CONECT      H5     1 CAO
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAB
CONECT      H10    1 NAB
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 CAG
CONECT      H17    1 CAG
CONECT      H18    1 CAH
CONECT      H19    1 CAH
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 OAC
END   
HET    CWL             37
HETNAM     CWL (3R)-3-[(1R)-1-azanylethyl]nonanedioic acid
FORMUL      CWL    C11 H21 N1 O4

RESIDUE   CWM     19
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C11    4 C9   H4   H5   H6
CONECT      C4     3 C1   C6   O5
CONECT      C6     3 C4   C7   N10
CONECT      C7     3 C3   C6   N8
CONECT      C9     3 C11  N10  N8
CONECT      N10    3 C6   C9   H7
CONECT      N8     2 C7   C9
CONECT      O5     2 C4   H9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 N10
CONECT      H9     1 O5
END   
HET    CWM             19
HETNAM     CWM 2-methyl-1H-benzimidazol-7-ol
FORMUL      CWM    C8 H8 N2 O1

RESIDUE   CWN    160
CONECT      C31    3 C32  O31  N22
CONECT      C32    3 C31  C33  N31
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  N32
CONECT      C35    3 C34  N31  H35
CONECT      O31    1 C31
CONECT      O21    1 C21
CONECT      C21    3 O21  N12  C22
CONECT      O11    1 C11
CONECT      C03    4 C04  N01 H031 H032
CONECT      C04    4 C03  C05 H042 H041
CONECT      C05    4 C04  N02 H052 H051
CONECT      N02    3 C05  C06 HN02
CONECT      N01    4 C03  C01  C02 HN01
CONECT      C01    4 N01 H004 H005 H006
CONECT      C02    4 N01 H001 H002 H003
CONECT      C11    3 O11  N03  C12
CONECT      N03    3 C11  C08 HN03
CONECT      C14    3 C13  N12  C15
CONECT      N11    3 C15  CM1  C12
CONECT      C13    3 C14  C12  H13
CONECT      N12    3 C21  C14  HN1
CONECT      C15    3 C14  N11  H15
CONECT      N21    3 C25  CM2  C22
CONECT      O41    1 C41
CONECT      CM1    4 N11 H112 H111 H113
CONECT      N22    3 C31  C24  HN2
CONECT      O91    1 C91
CONECT      C12    3 C11  N11  C13
CONECT      N31    3 C32  C35  CM3
CONECT      O51    1 C51
CONECT      O61    1 C61
CONECT      C24    3 N22  C25  C23
CONECT      N32    3 C34  C41  HN3
CONECT      O71    1 C71
CONECT      C25    3 N21  C24  H25
CONECT      N41    3 C42  C44  CM4
CONECT      O81    1 C81
CONECT      CM2    4 N21 H223 H222 H221
CONECT      N42    2 C42  C43
CONECT      C22    3 C21  N21  C23
CONECT      N43    3 C43  C91  HN4
CONECT      C23    3 C24  C22  H23
CONECT      N91    3 C51  C94  HN9
CONECT      N51    3 C55  CM5  C52
CONECT      N52    3 C54  C61  HN5
CONECT      CM3    4 N31 H332 H331 H333
CONECT      N61    3 C65  CM6  C62
CONECT      N62    3 C64  C71  HN6
CONECT      C41    3 O41  N32  C42
CONECT      N71    3 C75  CM7  C72
CONECT      C42    3 N41  N42  C41
CONECT      C43    3 N42  N43  C44
CONECT      N72    3 C74  C81  HN7
CONECT      C44    3 N41  C43  H44
CONECT      CM4    4 N41 H443 H442 H441
CONECT      C91    3 O91  N43  C92
CONECT      C08    4 N03  C07 H081 H082
CONECT      C51    3 O51  N91  C52
CONECT      C54    3 N52  C53  C55
CONECT      C53    3 C54  C52  H53
CONECT      C55    3 N51  C54  H55
CONECT      CM5    4 N51 H553 H551 H552
CONECT      C52    3 N51  C51  C53
CONECT      C61    3 O61  N52  C62
CONECT      C63    3 C64  C62  H63
CONECT      C64    3 N62  C63  C65
CONECT      C65    3 N61  C64  H65
CONECT      CM6    4 N61 H663 H661 H662
CONECT      C62    3 N61  C61  C63
CONECT      C71    3 O71  N62  C72
CONECT      C74    3 N72  C75  C73
CONECT      C75    3 N71  C74  H75
CONECT      CM7    4 N71 H771 H773 H772
CONECT      C72    3 N71  C71  C73
CONECT      C81    3 O81  N72  C82
CONECT      C92    4 C91  C93 H921 H922
CONECT      C93    4 C92  C94 H932 H931
CONECT      C94    4 N91  C93 H942 H943
CONECT      C73    3 C74  C72  H73
CONECT      C07    4 C08  C06 H072 H071
CONECT      C06    3 N02  C07  O01
CONECT      O01    1 C06
CONECT      C82    3 C81  C84  N81
CONECT      C84    3 C82  CM8  S81
CONECT      CM8    4 C84 H883 H881 H882
CONECT      S81    2 C84  C83
CONECT      C83    3 S81  N81  H83
CONECT      N81    2 C82  C83
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     HN02    1 N02
CONECT     HN01    1 N01
CONECT     H004    1 C01
CONECT     H005    1 C01
CONECT     H006    1 C01
CONECT     H001    1 C02
CONECT     H002    1 C02
CONECT     H003    1 C02
CONECT     HN03    1 N03
CONECT      H13    1 C13
CONECT      HN1    1 N12
CONECT      H15    1 C15
CONECT     H112    1 CM1
CONECT     H111    1 CM1
CONECT     H113    1 CM1
CONECT      HN2    1 N22
CONECT      HN3    1 N32
CONECT      H25    1 C25
CONECT     H223    1 CM2
CONECT     H222    1 CM2
CONECT     H221    1 CM2
CONECT      HN4    1 N43
CONECT      H23    1 C23
CONECT      HN9    1 N91
CONECT      HN5    1 N52
CONECT     H332    1 CM3
CONECT     H331    1 CM3
CONECT     H333    1 CM3
CONECT      HN6    1 N62
CONECT      HN7    1 N72
CONECT      H44    1 C44
CONECT     H443    1 CM4
CONECT     H442    1 CM4
CONECT     H441    1 CM4
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT     H553    1 CM5
CONECT     H551    1 CM5
CONECT     H552    1 CM5
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT     H663    1 CM6
CONECT     H661    1 CM6
CONECT     H662    1 CM6
CONECT      H75    1 C75
CONECT     H771    1 CM7
CONECT     H773    1 CM7
CONECT     H772    1 CM7
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H932    1 C93
CONECT     H931    1 C93
CONECT     H942    1 C94
CONECT     H943    1 C94
CONECT      H73    1 C73
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H883    1 CM8
CONECT     H881    1 CM8
CONECT     H882    1 CM8
CONECT      H83    1 C83
END   
HET    CWN            160
HETNAM     CWN NtMe polyamide
FORMUL      CWN    C58 H71 N20 O10 S1 1+

RESIDUE   CWO     83
CONECT      O1     3 P1   W3   W3L
CONECT      O10    3 P1   W2   W6L
CONECT      O11    4 P1   W7   W8   W8L
CONECT      O12    2 W2L  W6
CONECT      O13    2 W5   W5L
CONECT      O14    2 W4   W5
CONECT      O15    2 W3   W8
CONECT      O16    2 W4   W6
CONECT      O17    2 W9   W9L
CONECT      O18    1 W6
CONECT      O19    1 W3
CONECT      O2     2 W3   W6
CONECT      O20    2 W2   W7
CONECT      O21    2 W1   W1L
CONECT      O22    1 W9
CONECT      O23    2 W2   W2L
CONECT      O24    1 W2
CONECT      O25    2 W8   W8L
CONECT      O26    2 W6   W8
CONECT      O27    1 W7
CONECT      O28    3 P2   W4   W5
CONECT      O29    3 P2   W9   W9L
CONECT      O2L    2 W3L  W6L
CONECT      O3     1 W5
CONECT      O30    2 W4   W9
CONECT      O31    3 P2   W1   W1L
CONECT      O32    1 W1
CONECT      O33    1 W4
CONECT      O34    2 W1   W4
CONECT      O35    1 W8
CONECT      O36    2 W9   CO1
CONECT      O3L    1 W5L
CONECT      O4     2 W1   W9
CONECT      O4L    2 W1L  W9L
CONECT      O5     2 W1   W3
CONECT      O5L    2 W1L  W3L
CONECT      O6     2 W3   W3L
CONECT      O7     2 W2   W5L
CONECT      O7L    2 W2L  W5
CONECT      O8     2 W5   CO1
CONECT      O8L    2 W5L  CO1
CONECT      O9     2 W7   W8L
CONECT      O9L    2 W7   W8
CONECT      CO1    4 O36  O8   O8L  ORL
CONECT      OAL    3 P1   W2L  W6
CONECT      OBL    2 W2   W6L
CONECT      OCL    2 W4L  W5L
CONECT      ODL    2 W3L  W8L
CONECT      OEL    2 W4L  W6L
CONECT      OFL    1 W6L
CONECT      OGL    1 W3L
CONECT      OHL    2 W2L  W7
CONECT      OIL    1 W9L
CONECT      OJL    1 W2L
CONECT      OKL    2 W6L  W8L
CONECT      OLL    3 P2   W4L  W5L
CONECT      OML    2 W4L  W9L
CONECT      ONL    1 W1L
CONECT      OOL    1 W4L
CONECT      OPL    2 W1L  W4L
CONECT      OQL    1 W8L
CONECT      ORL    2 W9L  CO1
CONECT      H1     1 P1
CONECT      H2     1 P2
END   
HET    CWO             83
HETNAM     CWO  Co(II)-substituted Wells-Dawson
FORMUL      CWO    Co1 H2 O61 P2 W17

RESIDUE   CWP     35
CONECT      C1     3 N19  N2   N5
CONECT      C3     3 C4   N2   N6
CONECT      C12    3 C13  C18  N11
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  C17  N15
CONECT      C16    4 N11  H2   H3   H4
CONECT      C17    4 C14  H5   H6   H7
CONECT      C18    4 C12  N19  H8   H9
CONECT      C10    4 C7   H10  H11  H12
CONECT      C4     3 C3   C9   N5
CONECT      C7     3 C10  C8   N6
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C4   C8   H14
CONECT      N11    3 C12  C16  N15
CONECT      N15    2 C14  N11
CONECT      N19    3 C1   C18  H15
CONECT      N2     3 C1   C3   H16
CONECT      N5     2 C1   C4
CONECT      N6     2 C3   C7
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 N19
CONECT      H16    1 N2
END   
HET    CWP             35
HETNAM     CWP N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-im
HETNAM   2 CWP idazo[4,5-b]pyridin-2-amine
FORMUL      CWP    C13 H16 N6

RESIDUE   CWQ     72
CONECT      CAA    4 NAB  H1   H2   H3
CONECT      CAC    4 CAD  NAB  H4   H5
CONECT      CAD    4 CAC  NAE  H6   H7
CONECT      CAF    4 CAG  NAE  H8   H9
CONECT      CAG    4 CAF  CAH  CAU  H10
CONECT      CAH    4 CAG  CAI  H11  H12
CONECT      CAI    4 CAH  CAJ  H13  H14
CONECT      CAJ    4 CAI  NAK  H15  H16
CONECT      CAL    4 CAM  CAT  NAK  H17
CONECT      CAM    4 CAL  CAN  H18  H19
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  H20
CONECT      CAP    3 CAO  CAQ  H21
CONECT      CAQ    3 CAP  CAR  H22
CONECT      CAR    3 CAQ  CAS  H23
CONECT      CAS    3 CAN  CAR  CAT
CONECT      CAT    4 CAL  CAS  H24  H25
CONECT      CAU    4 CAG  NAK  H26  H27
CONECT      CAV    4 NAB  H28  H29  H30
CONECT      CAW    3 CAX  NAE  OAY
CONECT      CAX    3 CAW  CBD  NAZ
CONECT      CBA    3 CBB  CBE  NAZ
CONECT      CBB    3 CBA  CBC  CBH
CONECT      CBC    3 CBB  CBD  H31
CONECT      CBD    3 CAX  CBC  H32
CONECT      CBE    3 CBA  CBF  OBI
CONECT      CBF    3 CBE  CBG  H33
CONECT      CBG    3 CBF  CBH  H34
CONECT      CBH    3 CBB  CBG  H35
CONECT      NAB    4 CAA  CAC  CAV  H36
CONECT      NAE    3 CAD  CAF  CAW
CONECT      NAK    3 CAJ  CAL  CAU
CONECT      NAZ    2 CAX  CBA
CONECT      OAY    1 CAW
CONECT      OBI    2 CBE  H38
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAR
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAV
CONECT      H31    1 CBC
CONECT      H32    1 CBD
CONECT      H33    1 CBF
CONECT      H34    1 CBG
CONECT      H35    1 CBH
CONECT      H38    1 OBI
CONECT      H36    1 NAB
END   
HET    CWQ             72
HETNAM     CWQ 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3
HETNAM   2 CWQ -yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethy
HETNAM   3 CWQ l-dimethyl-azanium
FORMUL      CWQ    C29 H37 N4 O2 1+

RESIDUE   CWR     19
CONECT      C1     4 N2   N3   H11  H12
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      OXT    2 C3   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
CONECT     HB23    1 CB2
END   
HET    CWR             19
HETSYN     CWR (ALA-SER-GLY) CHROMOPHORE
HETNAM     CWR (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic aci
HETNAM   2 CWR d
FORMUL      CWR    C6 H8 N2 O3

RESIDUE   CWS     21
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      C11    4 C6  H111 H112 H113
CONECT      NA4    3 C4  HA41 HA42
CONECT      H2     1 C2
CONECT     HA41    1 NA4
CONECT     HA42    1 NA4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
END   
HET    CWS             21
HETNAM     CWS 6-METHYLQUINAZOLIN-4-AMINE
FORMUL      CWS    C9 H9 N3

RESIDUE   CWT     38
CONECT      CAA    4 CAF HAA1 HAA2 HAA3
CONECT      CAE    4 CAF HAE1 HAE2 HAE3
CONECT      CAF    4 CAA  CAE  NAG  HAF
CONECT      NAG    3 CAF  CAH  HAG
CONECT      CAH    3 NAG  NAI  NAL
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  CAN
CONECT      CAK    3 CAJ  NAL  OAM
CONECT      NAL    3 CAH  CAK  C21
CONECT      OAM    1 CAK
CONECT      CAN    3 CAJ  CAO  HAN
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OAU
CONECT      CAR    3 CAQ  CAS  OAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAO  CAS  HAT
CONECT      C21    4 NAL H211 H212 H213
CONECT      OAU    2 CAQ  CAV
CONECT      CAV    4 OAU  OAW HAV1 HAV2
CONECT      OAW    2 CAR  CAV
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAG    1 NAG
CONECT      HAN    1 CAN
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
END   
HET    CWT             38
HETSYN     CWT Leucettine L4
HETNAM     CWT (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(pr
HETNAM   2 CWT opan-2-ylamino)imidazol-4-one
FORMUL      CWT    C15 H17 N3 O3

RESIDUE   CWU     39
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  C13
CONECT      C8     3 C3   C9   C14
CONECT      C9     3 C4   C8   C16
CONECT      C10    3 C5   C7   C18
CONECT      C11    3 C6   C12  O21
CONECT      C12    3 C7   C11  O22
CONECT      C13    3 C7   O19  O20
CONECT      C14    4 C8   C17 H141 H142
CONECT      C15    4 O21  O22 H151 H152
CONECT      C16    4 C9   C17  C18  H16
CONECT      C17    4 C14  C16  O23  H17
CONECT      C18    4 C10  C16 H181 H182
CONECT      O19    2 C13  H19
CONECT      O20    1 C13
CONECT      O21    2 C11  C15
CONECT      O22    2 C12  C15
CONECT      O23    2 C17  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
CONECT      H17    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 O23
END   
HET    CWU             39
HETNAM     CWU 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl
HETNAM   2 CWU ]-1,3-benzodioxole-4-carboxylic acid
FORMUL      CWU    C18 H16 O5

RESIDUE   CWV     33
CONECT      B14    3 C13  O15  O16
CONECT      C02    3 C20  N01  N03
CONECT      C04    3 C05  N03 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C20
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C18
CONECT      C09    3 C08  C10  C17
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 B14  C12  C17
CONECT      C17    3 C09  C13 H171
CONECT      C18    3 C08  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C02  C06  C19
CONECT      N01    3 C02 H011 H012
CONECT      N03    2 C02  C04
CONECT      O15    2 B14 H151
CONECT      O16    2 B14 H161
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H151    1 O15
CONECT     H161    1 O16
END   
HET    CWV             33
HETNAM     CWV [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
FORMUL      CWV    C15 H13 B1 N2 O2

RESIDUE   CWW     43
CONECT      CAW    3 CAV  NAS  H1
CONECT      CAV    3 CAW  BR   CAU
CONECT      BR     1 CAV
CONECT      CAU    3 CAV  NAT  H2
CONECT      NAT    2 CAU  NAS
CONECT      NAS    3 CAW  NAT  CAR
CONECT      CAR    3 NAS  CAQ  CAM
CONECT      CAQ    3 CAR  CAP  H3
CONECT      CAP    3 CAQ  NAY  NAO
CONECT      NAY    3 CAP  CAZ  H4
CONECT      CAZ    3 NAY  OBB  NBA
CONECT      OBB    1 CAZ
CONECT      NBA    3 CAZ  CBC  H5
CONECT      CBC    4 NBA  CBD  H6   H7
CONECT      CBD    4 CBC  H8   H9   H10
CONECT      NAO    2 CAP  CAN
CONECT      CAN    3 NAO  CAM  H11
CONECT      CAM    3 CAR  CAN  CAK
CONECT      CAK    3 CAM  OAL  NAH
CONECT      OAL    1 CAK
CONECT      NAH    3 CAK  CAE  H12
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  H13
CONECT      CAA    3 CAF  CAB  H14
CONECT      CAB    3 CAA  NAC  H15
CONECT      NAC    2 CAB  CAD
CONECT      CAD    3 CAE  NAC  H16
CONECT      H1     1 CAW
CONECT      H2     1 CAU
CONECT      H3     1 CAQ
CONECT      H4     1 NAY
CONECT      H5     1 NBA
CONECT      H6     1 CBC
CONECT      H7     1 CBC
CONECT      H8     1 CBD
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CAN
CONECT      H12    1 NAH
CONECT      H13    1 CAF
CONECT      H14    1 CAA
CONECT      H15    1 CAB
CONECT      H16    1 CAD
END   
HET    CWW             43
HETNAM     CWW 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}
HETNAM   2 CWW -pyridin-3-yl-pyridine-3-carboxamide
FORMUL      CWW    C17 H16 Br1 N7 O2

RESIDUE   CWX     52
CONECT      CAR    4 NAQ  H21  H22  HAR
CONECT      NAQ    3 CAR  SAN  HAQ
CONECT      SAN    4 NAQ  OAO  OAP  CAK
CONECT      OAO    1 SAN
CONECT      OAP    1 SAN
CONECT      CAK    3 SAN  CAJ  CAL
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAH  HAM
CONECT      CAH    3 CAI  CAM  CAE
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAF    3 CAE  CAG  H31
CONECT      CAG    3 CAF  CAB  H32
CONECT      CAB    3 CAC  CAG  O1
CONECT      O1     2 CAB  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H31    1 CAF
CONECT      H32    1 CAG
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HAR    1 CAR
CONECT      HAQ    1 NAQ
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO2    1 O2
END   
HET    CWX             52
HETNAM     CWX 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfon
HETNAM   2 CWX amide
FORMUL      CWX    C19 H23 N1 O8 S1

RESIDUE   CWY     42
CONECT      O1     2 C2   H1
CONECT      C7     4 C6   N1   C    H2
CONECT      O2     2 C5   H3
CONECT      C6     4 C7   C4   C3   H4
CONECT      C1     4 C3   C2   C    N
CONECT      N1     3 C7   C8   H5
CONECT      C5     3 O2   C4   O3
CONECT      C4     4 C6   C5   C3   H6
CONECT      C3     4 C6   C1   C4   H7
CONECT      C2     3 O1   C1   O
CONECT      O4     1 C8
CONECT      C8     3 N1   O4   C9
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H8
CONECT      C13    3 C14  O5   C12
CONECT      O5     2 C13  C15
CONECT      C15    4 O5   H9   H10  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C      4 C7   C1   H15  H16
CONECT      O3     1 C5
CONECT      N      3 C1   H17  H18
CONECT      O      1 C2
CONECT      H1     1 O1
CONECT      H2     1 C7
CONECT      H3     1 O2
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 N
CONECT      H18    1 N
END   
HET    CWY             42
HETNAM     CWY (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbony
HETNAM   2 CWY l)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
FORMUL      CWY    C16 H18 N2 O6

RESIDUE   CWZ     60
CONECT      C26    3 C18  C14  H26
CONECT      C18    3 C26  C19  C17
CONECT      C19    4 C18  N2  H191 H192
CONECT      N2     3 C19  C25  C20
CONECT      C25    4 N2   C24 H251 H252
CONECT      C24    3 C25  S    C22
CONECT      S      2 C24  C23
CONECT      C23    3 S    N3   H23
CONECT      N3     2 C23  C22
CONECT      C22    3 C24  N3   C21
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 N2   C21 H201 H202
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C26  C15  C12
CONECT      C12    3 C14  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C7
CONECT      C7     4 C8   N1  H71C H72C
CONECT      N1     3 C7   C    H1
CONECT      C      4 N1   C1   HC1  HC2
CONECT      C1     4 C    C2  H11C H12C
CONECT      C2     3 C1   C6   C3
CONECT      C6     3 C2   N    H6
CONECT      N      2 C6   C5
CONECT      C5     3 N    C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H26    1 C26
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 N1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    CWZ             60
HETNAM     CWZ N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-
HETNAM   2 CWZ ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamin
HETNAM   3 CWZ e
FORMUL      CWZ    C27 H28 N4 S1

RESIDUE   CX0     44
CONECT      C5'    4 C4'  O5'  H1   H2
CONECT      C4'    4 C5'  C3'  O4'  H3
CONECT      C3'    4 C4'  C2'  O3'  H4
CONECT      C2'    4 C3'  C1'  O2'  H5
CONECT      O3'    2 C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H7
CONECT      O2'    2 C2'  H8
CONECT      C8     3 N7   N9   H9
CONECT      C6     3 C5   N1   N6
CONECT      C5     3 C6   C4   N7
CONECT      N3     2 C4   C2
CONECT      C4     3 C5   N3   N9
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H10  H11
CONECT      N1     2 C6   C2
CONECT      N6     3 C6   H12  H13
CONECT      N7     2 C8   C5
CONECT      N9     3 C1'  C8   C4
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H14
CONECT      O2A    2 PA   H15
CONECT      O2B    2 PB   H16
CONECT      O3A    2 PA   PB
CONECT      O3B    1 PB
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 C2'
CONECT      H6     1 O3'
CONECT      H7     1 C1'
CONECT      H8     1 O2'
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N6
CONECT      H13    1 N6
xxCONECT      H14    1 O1B
xxCONECT      H15    1 O2A
xxCONECT      H16    1 O2B
END   
HET    CX0             44
HETNAM     CX0 [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl
HETNAM   2 CX0 ]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydroge
HETNAM   3 CX0 n phosphate
FORMUL      CX0    C10 H16 N6 O10 P2

RESIDUE   CX1     80
CONECT      C40    3 C41  C39  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  O47  C43
CONECT      O47    2 C42 HO47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C39  H44
CONECT      C39    3 C40  C44  C24
CONECT      C24    4 C39  C23  H24 H24A
CONECT      C23    4 C24  C25  N22  H23
CONECT      C25    3 C23  O26  O27
CONECT      O26    2 C25 HO26
CONECT      O27    1 C25
CONECT      N22    3 C23  C20 HN22
CONECT      C20    3 N22  O21  C18
CONECT      O21    1 C20
CONECT      C18    4 C20  C19  N16  H18
CONECT      C19    4 C18  C33  H19 H19A
CONECT      C33    3 C19  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      N16    3 C18  C17  C14
CONECT      C17    4 N16  H17 H17A H17B
CONECT      C14    3 N16  O15  C12
CONECT      O15    1 C14
CONECT      C12    4 C14  C13  N10  H12
CONECT      C13    4 C12  C28  H13 H13A
CONECT      C28    3 C13  C29  N32
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31 HN30
CONECT      C31    3 N30  N32  H31
CONECT      N32    2 C28  C31
CONECT      N10    3 C12  C9  HN10
CONECT      C9     3 N10  O11  O8
CONECT      O11    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C5   H7   H7A
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     HO47    1 O47
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     HO26    1 O26
CONECT     HN22    1 N22
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN30    1 N30
END   
HET    CX1             80
HETNAM     CX1 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala
HETNAM   2 CX1 nyl-L-tyrosine
FORMUL      CX1    C33 H35 N5 O7

RESIDUE   CX2     42
CONECT      P      4 N4'  O5'  OP1  OP3
CONECT      S      2 C8'  HS
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      N4'    3 P    C7' HN4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C7'    4 N4'  C8'  H7' H7'A
CONECT      C8'    4 S    C7'  H8' H8'A
CONECT      OP1    1 P
CONECT      HS     1 S
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    CX2             42
HETNAM     CX2 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosp
HETNAM   2 CX2 horyl}cytidine
FORMUL      CX2    C11 H19 N4 O6 P1 S1

RESIDUE   CX3     48
CONECT      O2     1 C12
CONECT      C12    3 O2   C11  N4
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  C9   C16
CONECT      C9     3 C10  C19  C8
CONECT      C19    3 C9   C18  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C10  C17  C15
CONECT      C15    3 C16  C14  H4
CONECT      C13    3 C11  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      N4     3 C12  C8   C7
CONECT      C8     3 C9   N4   O1
CONECT      O1     1 C8
CONECT      C7     4 N4   C6   H7   H8
CONECT      C6     4 C7   C5   H9   H10
CONECT      C5     4 C6   N2   H11  H12
CONECT      N2     4 C5   C2   C3   PT1
CONECT      C2     4 N2   C1   H13  H14
CONECT      C1     4 C2   N1   H15  H16
CONECT      C3     4 N2   C4   H17  H18
CONECT      C4     4 C3   N3   H19  H20
CONECT      PT1    3 N2   N1   N3
CONECT      N1     3 C1   PT1  H21
CONECT      N3     3 C4   PT1  H22
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C15
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 N1
CONECT      H22    1 N3
END   
HET    CX3             48
HETNAM     CX3 [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1
HETNAM   2 CX3 H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+
HETNAM   3 CX3 )
FORMUL      CX3    C19 H22 N4 O2 Pt1 1+

RESIDUE   CX4     28
CONECT      CAF    4 CAG  CAP  HAF HAFA
CONECT      CAG    4 CAF  CAP  HAG HAGA
CONECT      CAP    4 CAF  CAG  CAH  HAP
CONECT      CAH    4 CAP  NAK  HAH HAHA
CONECT      NAK    3 CAH  C6  HNAK
CONECT      C6     3 NAK  C5   N1
CONECT      C5     3 C6   CAD  C4
CONECT      CAD    3 C5   CAB  HAD
CONECT      CAB    3 CAD  CAL  HAB
CONECT      CAL    3 CAB CLAA  CAE
CONECT     CLAA    1 CAL
CONECT      CAE    3 CAL  C4   HAE
CONECT      C4     3 C5   CAE  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAP    1 CAP
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAK    1 NAK
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      H2     1 C2
END   
HET    CX4             28
HETNAM     CX4 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine
FORMUL      CX4    C12 H12 Cl1 N3

RESIDUE   CX5     33
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C6     3 C4   C5   N1
CONECT      C7     3 C8   N1   H4
CONECT      C8     3 C7   N2   H5
CONECT      C9     3 C2   N3   O1
CONECT      C11    4 C10  N3   H6   H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C14    4 C13  C10  H10  H11
CONECT      C5     3 C1   C6   N2
CONECT      N1     2 C6   C7
CONECT      N2     2 C8   C5
CONECT      C10    4 C11  C14  H12  H13
CONECT      N3     3 C9   C11  C12
CONECT      C12    4 C13  N3   H14  H15
CONECT      O1     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
END   
HET    CX5             33
HETNAM     CX5 piperidin-1-yl(quinoxalin-6-yl)methanone
FORMUL      CX5    C14 H15 N3 O1

RESIDUE   CX6     31
CONECT      O1     2 C1   C7
CONECT      O2     1 C5
CONECT      N1     3 C1   C4   C5
CONECT      C1     4 O1   N1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 O2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 O1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C6   C10  H11
CONECT      O3     2 C9   C13
CONECT      O4     2 C10  C12
CONECT      C12    4 O4   C13 H121 H122
CONECT      C13    4 O3   C12 H131 H132
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CX6             31
HETNAM     CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2
HETNAM   2 CX6 ,1-B][1,3]BENZOXAZIN-11-ONE
FORMUL      CX6    C13 H13 N1 O4

RESIDUE   CX7     59
CONECT      CAA    4 CAB  CAH  CAQ  HAA
CONECT      CAB    4 CAA  CAC  CAI  HAB
CONECT      CAC    3 CAB  CAD  CAK
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    4 CAD  CAF  CAL  CAO
CONECT      CAF    3 CAE  CAG  CAN
CONECT      CAG    4 CAF  CAH  OAS  HAG
CONECT      CAH    4 CAA  CAG  OAR  HAH
CONECT      CAI    4 CAB  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAC  CAJ  CAP  OAT
CONECT      CAL    4 CAE  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAF  CAM  CAV
CONECT      CAO    4 CAE  HAO HAOA HAOB
CONECT      CAP    4 CAK  OAU  HAP HAPA
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      OAR    2 CAH HOAR
CONECT      OAS    2 CAG HOAS
CONECT      OAT    2 CAK HOAT
CONECT      OAU    2 CAP  CAY
CONECT      CAV    4 CAN  CAW  CAX  H25
CONECT      CAW    4 CAV  HAW HAWA HAWB
CONECT      CAX    4 CAV  HAX HAXA  H31
CONECT      CAY    4 OAU  HAY HAYA HAYB
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAT    1 OAT
CONECT      H25    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      H31    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
END   
HET    CX7             59
HETSYN     CX7 (1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimeth
HETSYN   2 CX7 yl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyc
HETSYN   3 CX7 lopenta[a ,d][8]annulene-1,5,6-triol
HETNAM     CX7 Cotylenol
FORMUL      CX7    C21 H34 O4

RESIDUE   CX8     47
CONECT      O2     1 C12
CONECT      C12    3 O2   C11  N4
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  C9   C16
CONECT      C9     3 C10  C19  C8
CONECT      C19    3 C9   C18  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C10  C17  C15
CONECT      C15    3 C16  C14  H4
CONECT      C13    3 C11  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      N4     3 C12  C8   C7
CONECT      C8     3 C9   N4   O1
CONECT      O1     1 C8
CONECT      C7     4 N4   C6   H7   H8
CONECT      C6     4 C7   C5   H9   H10
CONECT      C5     4 C6   N1   H11  H12
CONECT      N1     3 C5   C1   PT1
CONECT      C1     4 N1   C2   H13  H14
CONECT      C2     4 C1   N2   H15  H16
CONECT      N2     3 C2   C3   PT1
CONECT      C3     4 N2   C4   H17  H18
CONECT      C4     4 C3   N3   H19  H20
CONECT      N3     3 C4   PT1  H21
CONECT      PT1    3 N1   N2   N3
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C15
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 N3
END   
HET    CX8             47
HETNAM     CX8 [2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)am
HETNAM   2 CX8 ino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dio
HETNAM   3 CX8 nato(3-)]platinum
FORMUL      CX8    C19 H21 N4 O2 Pt1

RESIDUE   CX9     46
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N1     3 C6   C2   CAK
CONECT      N7     3 C5   CAA  C8
CONECT      C4     3 C5   N9   N3
CONECT      CAA    4 N7   HAA HAAA HAAB
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3   HAC HACA HACB
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAK    4 N1   CAL  HAK HAKA
CONECT      CAL    4 CAK  CA0  HAL HALA
CONECT      CA0    4 CAL  N10  HA0 HA0A
CONECT      N10    3 CA0  CAP  CAR
CONECT      CAP    3 N10  OAF  CAV
CONECT      CAR    3 N10  NAZ  OAH
CONECT      OAF    1 CAP
CONECT      CAV    3 CAP  NAX  CAT
CONECT      NAX    2 CAV  CAJ
CONECT      CAT    3 CAV  NAN  NAZ
CONECT      CAJ    3 NAX  NAN  HAJ
CONECT      NAN    3 CAT  CAJ HNAN
CONECT      NAZ    3 CAR  CAT  CAD
CONECT      CAD    4 NAZ  HAD HADA HADB
CONECT      OAH    1 CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      H8     1 C8
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HA0    1 CA0
CONECT     HA0A    1 CA0
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    CX9             46
HETSYN     CX9 BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,
HETSYN   2 CX9 6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO
HETSYN   3 CX9 -1H-PURINE-2,6-DIONE
HETNAM     CX9 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PRO
HETNAM   2 CX9 PYL]PURINE-2,6-DIONE
FORMUL      CX9    C16 H18 N8 O4

RESIDUE   CXA     28
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  N17 HC13
CONECT      C14    3 C13  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      N17    3 C13  S18 HN17
CONECT      S18    4 N17  N19  O20  O21
CONECT      N19    3 S18 H191 H192
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC13    1 C13
CONECT     HO15    1 O15
CONECT     HN17    1 N17
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    CXA             28
HETNAM     CXA PHENYLALANINE-N-SULFONAMIDE
FORMUL      CXA    C9 H12 N2 O4 S1

RESIDUE   CXB     28
CONECT      C18    4 O17 H181 H182 H183
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C13    3 N16  C11  C14
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C7   H10
CONECT      C7     4 N10  B    H71  H72
CONECT      B      3 C7   OB1  OB2
CONECT      OB1    2 B    HB1
CONECT      OB2    2 B    HB2
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  H11  H12
CONECT      N19    2 C14  C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HB1    1 OB1
CONECT      HB2    1 OB2
CONECT      H15    1 C15
CONECT      H11    1 N18
CONECT      H12    1 N18
END   
HET    CXB             28
HETNAM     CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]ME
HETNAM   2 CXB THYLBORONIC ACID
FORMUL      CXB    C7 H11 B1 N4 O4 S1

RESIDUE   CXC     49
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H4
CONECT      N1     2 C6   C2
CONECT      C6     3 N1   C5   N6
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      C2'    4 C1'  O2'  C3'  H5
CONECT      O2'    2 C2'  H6
CONECT      C3'    4 C4'  C2'  O3'  H7
CONECT      O3'    2 C3'  H8
CONECT      C8     3 N7   N9   H9
CONECT      N2     3 C2   H10  H11
CONECT      N6     3 C6   H12  H13
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O1A    2 PA   H14
CONECT      O1B    2 PB   H15
CONECT      O1G    2 PG   H16
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H17
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 O2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N6
CONECT      H13    1 N6
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O1B
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2G
END   
HET    CXC             49
HETNAM     CXC [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-y
HETNAM   2 CXC l]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosph
HETNAM   3 CXC oryl] phosphono hydrogen phosphate
FORMUL      CXC    C10 H17 N6 O13 P3

RESIDUE   CXD     38
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C18
CONECT      C03    3 C02  C04  C14
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  H05
CONECT      C06    3 N05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  N09  C12
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 C08  N11  CL1
CONECT      CL1    1 C12
CONECT      C14    3 C03  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  CL2  C18
CONECT      CL2    1 C16
CONECT      C18    3 C02  C16  O19
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CL3  C24
CONECT      CL3    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  C28  C26
CONECT      C28    3 C20  C25  H28
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H14    1 C14
CONECT      H05    1 N05
CONECT      H09    1 N09
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H24    1 C24
END   
HET    CXD             38
HETNAM     CXD 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen
HETNAM   2 CXD oxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxam
HETNAM   3 CXD ide
FORMUL      CXD    C18 H10 Cl3 F1 N4 O2

RESIDUE   CXE     68
CONECT      C1     4 C2  H011 H012 H013
CONECT      C2     4 C1   C3  H021 H022
CONECT      C3     4 C2   C4  H031 H032
CONECT      C4     4 C3   C5  H041 H042
CONECT      C5     4 C4   C6  H051 H052
CONECT      C6     4 C5   C7  H061 H062
CONECT      C7     4 C6   C8  H071 H072
CONECT      C8     4 C7   C9  H081 H082
CONECT      C9     4 C8   C10 H091 H092
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  H26
CONECT     H011    1 C1
CONECT     H012    1 C1
CONECT     H013    1 C1
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H051    1 C5
CONECT     H052    1 C5
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H081    1 C8
CONECT     H082    1 C8
CONECT     H091    1 C9
CONECT     H092    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 O26
END   
HET    CXE             68
HETNAM     CXE PENTAETHYLENE GLYCOL MONODECYL ETHER
FORMUL      CXE    C20 H42 O6

RESIDUE   CXF     22
CONECT      C1     4 C2   C6   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 N8   O9   H7
CONECT      O9     1 C7
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN8    1 N8
CONECT      H7     1 C7
END   
HET    CXF             22
HETNAM     CXF CYCLOHEXYLFORMAMIDE
FORMUL      CXF    C7 H13 N1 O1

RESIDUE   CXG    106
CONECT      CAA    4 C1   C24 HAA1 HAA2
CONECT      CBK    3 OAI  N    C1
CONECT      OAI    1 CBK
CONECT      N      3 CBK  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CAE  CG2
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CAE    4 CB  HAE1 HAE2 HAE3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    C9   HBG
CONECT      CBA    4 CBO  C1  HBA1 HBA2
CONECT      CBO    3 CBA  CAT  CAU
CONECT      CAT    3 CBO  CAP  HAT
CONECT      CAP    3 CAT  CAN  HAP
CONECT      CAN    3 CAP  CAQ  HAN
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 CBO  CAQ  HAU
CONECT      OAM    2 C1   HAM
CONECT      CBC    4 NBW  C24 HBC1 HBC2
CONECT      NBW    3 CBC  NBH  CBB
CONECT      NBH    3 NBW  CBN  HBH
CONECT      CBN    3 NBH  OAL  CBV
CONECT      OAL    1 CBN
CONECT      CBV    4 CBN  CBY  NBF  HBV
CONECT      CBY    4 CBV  CAF  CAG  CAH
CONECT      CAF    4 CBY HAF1 HAF2 HAF3
CONECT      CAG    4 CBY HAG1 HAG2 HAG3
CONECT      CAH    4 CBY HAH1 HAH2 HAH3
CONECT      NBF    3 CBV  CBL  HBF
CONECT      CBL    3 NBF  OAJ  OBJ
CONECT      OAJ    1 CBL
CONECT      OBJ    2 CBL  CAB
CONECT      CAB    4 OBJ HAB1 HAB2 HAB3
CONECT      CBB    4 NBW  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAW  CAX
CONECT      CAW    3 CBP  CAY  HAW
CONECT      CAY    3 CAW  CBQ  HAY
CONECT      CAX    3 CBP  CAZ  HAX
CONECT      CAZ    3 CAX  CBQ  HAZ
CONECT      CBQ    3 CAY  CAZ  CBR
CONECT      CBR    3 CBQ  CAV  C53
CONECT      CAV    3 CBR  CAR  HAV
CONECT      C1     4 CAA  CBK  CBA  OAM
CONECT      CAR    3 CAV  CAO  HAR
CONECT      C9     4 NBG H91C H92C H93C
CONECT      CAO    3 CAR  CAS  HAO
CONECT      C24    4 CAA  CBC H241 H242
CONECT      CAS    3 CAO  C53  HAS
CONECT      C53    3 CBR  CAS  H53
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HBG    1 NBG
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAM    1 OAM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBH    1 NBH
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBV    1 CBV
CONECT      HBF    1 NBF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      H53    1 C53
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
END   
HET    CXG            106
HETNAM     CXG METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY
HETNAM   2 CXG LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY
HETNAM   3 CXG LMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3
HETNAM   4 CXG ,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
FORMUL      CXG    C40 H55 N5 O6

RESIDUE   CXH     20
CONECT      C10    3 C04  C11  H1
CONECT      C02    3 C03  C12  CL1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C10  C03  N05
CONECT      C06    3 C07  N05  O09
CONECT      C07    4 C06  S08  H3   H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C02  C11  CL2
CONECT      N05    3 C04  C06  H6
CONECT      O09    1 C06
CONECT      S08    2 C07  H7
CONECT      CL1    1 C02
CONECT      CL2    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C03
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C11
CONECT      H6     1 N05
CONECT      H7     1 S08
END   
HET    CXH             20
HETNAM     CXH ~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
FORMUL      CXH    C8 H7 Cl2 N1 O1 S1

RESIDUE   CXI     28
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   O    H3   H4
CONECT      C4     4 C2   O    H5   H6
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C10    3 C5   C9   H10
CONECT      N      3 C    H11  H12
CONECT      C      4 C1   N    H14  H15
CONECT      O      2 C3   C4
CONECT      C9     3 C8   C10  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C9
END   
HET    CXI             28
HETNAM     CXI 2-(3-phenyloxetan-3-yl)ethanamine
FORMUL      CXI    C11 H15 N O

RESIDUE   CXJ     19
CONECT      C7     3 C6   C2   H5
CONECT      C4     3 C5   C3   F
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C5   F1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   C
CONECT      C1     3 C    O1   O2
CONECT      F1     1 C6
CONECT      F      1 C4
CONECT      C      4 C2   C1   O    H1
CONECT      O      2 C    H
CONECT      O1     2 C1   H2
CONECT      O2     1 C1
CONECT      H5     1 C7
CONECT      H4     1 C5
CONECT      H3     1 C3
CONECT      H1     1 C
CONECT      H      1 O
CONECT      H2     1 O1
END   
HET    CXJ             19
HETNAM     CXJ (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
FORMUL      CXJ    C8 H6 F2 O3

RESIDUE   CXL     19
CONECT      C1     4 C2   C6   O    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      O      2 C1   HO
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO     1 O
END   
HET    CXL             19
HETNAM     CXL CYCLOHEXANOL
FORMUL      CXL    C6 H12 O1

RESIDUE   CXM     23
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     3 N    ON1  ON2
CONECT      ON1    1 CN
CONECT      ON2    2 CN   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO2    1 ON2
CONECT      HXT    1 OXT
END   
HET    CXM             23
HETNAM     CXM N-CARBOXYMETHIONINE
FORMUL      CXM    C6 H11 N1 O4 S1

RESIDUE   CXN     47
CONECT      C1     3 O1   C2   N7
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N7   S4   H3
CONECT      N7     3 C1   C3   C6
CONECT      C6     4 N7   C8   C5   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    2 C8   H81
CONECT      O82    1 C8
CONECT      C5     4 C6   C51  C52  S4
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      S4     2 C3   C5
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      N25    2 O24  C26
CONECT      O24    2 N25  C23
CONECT      C23    3 C22  O24  C27
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23 H271 H272 H273
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  CL   C30
CONECT      CL     1 C29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 O81
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HN2    1 N2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    CXN             47
HETSYN     CXN [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
HETNAM     CXN CLOXACILLIN
FORMUL      CXN    C19 H18 Cl1 N3 O5 S1

RESIDUE   CXO     16
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C1     3 C2   C6   O1
CONECT      O1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CXO             16
HETNAM     CXO CYCLOHEXANE-1,2-DIONE
FORMUL      CXO    C6 H8 O2

RESIDUE   CXP     27
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
END   
HET    CXP             27
HETNAM     CXP CYCLOHEXANE PROPIONIC ACID
FORMUL      CXP    C9 H16 O2

RESIDUE   CXQ     48
CONECT      C17    4 N1   H1   H2   H3
CONECT      N1     3 C17  C3   C2
CONECT      C3     4 N1   C12  C8   H5
CONECT      C12    4 C3   C13  H6   H7
CONECT      C13    4 C12  C2   H8   H9
CONECT      C2     4 N1   C13  C7   H10
CONECT      C8     4 C3   C6   H11  H12
CONECT      C6     4 C8   C7   O1   H13
CONECT      C7     4 C2   C6   H14  H15
CONECT      O1     2 C6   C1
CONECT      C1     4 O1   C5   C4   H16
CONECT      C5     3 C1   C19  C9
CONECT      C19    3 C5   C23  H17
CONECT      C23    3 C19  C26  H18
CONECT      C26    3 C23  C21  H19
CONECT      C21    3 C26  C9   H20
CONECT      C9     3 C5   C21  H21
CONECT      C10    3 C22  C4   H22
CONECT      C22    3 C10  C25  H23
CONECT      C25    3 C22  C24  H24
CONECT      C24    3 C25  C18  H25
CONECT      C18    3 C24  C4   H26
CONECT      C4     3 C1   C10  C18
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H5     1 C3
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C2
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C1
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C26
CONECT      H20    1 C21
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C22
CONECT      H24    1 C25
CONECT      H25    1 C24
CONECT      H26    1 C18
END   
HET    CXQ             48
HETNAM     CXQ benztropine
FORMUL      CXQ    C21 H25 N1 O1

RESIDUE   CXR     56
CONECT      O2B    1 PB
CONECT      PB     4 O2B  O3A  O1B  O5D
CONECT      O3A    2 PB   PA
CONECT      O1B    2 PB   H1B
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D  H11  H12
CONECT      C4D    4 C5D  C3D  O4D  H4'
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D  H2
CONECT      C2D    4 C3D  O2D  C1D  H1
CONECT      O2D    2 C2D  H2'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1   H1'
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   N6   C5
CONECT      N6     2 C6   HN6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  C4'  O3'  H6
CONECT      C4'    4 O4'  C3'  C5'  H5
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O3A  O5'  O2A  O1A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H1A
CONECT      HN6    1 N6
CONECT      O3'    2 C3'  H7
xxCONECT      H1B    1 O1B
CONECT      H11    1 C5D
CONECT      H12    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
CONECT      H2     1 O3D
CONECT      H1     1 C2D
CONECT      H2'    1 O2D
CONECT      H1'    1 C1D
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H6     1 C3'
CONECT      H5     1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
CONECT      H7     1 O3'
END   
HET    CXR             56
HETSYN     CXR CYCLIC ADP-RIBOSE
HETNAM     CXR CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE
FORMUL      CXR    C15 H21 N5 O13 P2

RESIDUE   CXS     33
CONECT      S      4 O1   O2   O3   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N    H31  H32
CONECT      N      3 C3   C4   HN
CONECT      C4     4 N    C5   C9   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C4   C8   H91  H92
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    CXS             33
HETNAM     CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
FORMUL      CXS    C9 H19 N1 O3 S1

RESIDUE   CXT     97
CONECT      C1     4 O1   C2   O2   H1
CONECT      O1     2 C1   C5
CONECT      S1     4 O4   O6   O7   O8
CONECT      C2     4 C1   C3   O3   H2
CONECT      O2     2 C1   C22
CONECT      S2     4 O5   O9   O10  O11
CONECT      C3     4 C2   C4   O4   H3
CONECT      O3     2 C2   C7
CONECT      C4     4 C3   C5   O5   H4
CONECT      O4     2 S1   C3
CONECT      C5     4 O1   C4   C6   H5
CONECT      O5     2 S2   C4
CONECT      C6     4 C5   O12  H6   H6A
CONECT      O6     1 S1
CONECT      C7     3 O3   C8   O13
CONECT      O7     1 S1
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     2 S1   HO8
CONECT      C9     4 C8   C10  C11  H9
CONECT      O9     1 S2
CONECT      C10    4 C9   H10 H10A H10B
CONECT      O10    2 S2  HO10
CONECT      C11    4 C9   H11 H11A H11B
CONECT      O11    1 S2
CONECT      O12    2 C6  HO12
CONECT      O13    1 C7
CONECT      C21    4 C22  C30  H21 H21A
CONECT      O21    2 C35 HO21
CONECT      C22    4 O2   C21  C23  H22
CONECT      O22    2 C37 HO22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      O23    1 C37
CONECT      C24    4 C23  C25  C37  C38
CONECT      O24    2 C38 HO24
CONECT      C25    4 C24  C26  C30  H25
CONECT      O25    1 C38
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  C34  C35
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C21  C25  C29  C39
CONECT      C31    4 C29  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C36  H33
CONECT      C34    4 C28  C33  H34 H34A
CONECT      C35    4 O21  C28  C36  H35
CONECT      C36    3 C33  C35  C40
CONECT      C37    3 O22  O23  C24
CONECT      C38    3 C24  O24  O25
CONECT      C39    4 C30  H39 H39A H39B
CONECT      C40    3 C36  H40 H40A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HO12    1 O12
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO24    1 O24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
END   
HET    CXT             97
HETNAM     CXT Carboxyatractyloside
FORMUL      CXT    C31 H46 O18 S2

RESIDUE   CXU     49
CONECT      CL     1 C29
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C21  HN2
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C51  C52
CONECT      C6     4 C5   N7   C8   H6
CONECT      N7     3 C3   C6   HN7
CONECT      C8     3 C6   O81  O82
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  N25
CONECT      N25    2 O24  C26
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 CL   C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C51    4 C5   H51 H51A H51B
CONECT      C52    4 C5   H52 H52A H52B
CONECT      O81    2 C8  HO81
CONECT      O82    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT     HO81    1 O81
END   
HET    CXU             49
HETSYN     CXU (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox
HETSYN   2 CXU azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-
HETSYN   3 CXU thiazolidine-4-carboxylic acid
HETNAM     CXU CLOXACILLIN (OPEN FORM)
FORMUL      CXU    C19 H20 Cl1 N3 O5 S1

RESIDUE   CXV     49
CONECT      CL     1 C29
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C21  HN2
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C51  C52
CONECT      C6     4 C5   N7   C8   H6
CONECT      N7     3 C3   C6   HN7
CONECT      C8     3 C6   O81  O82
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  N25
CONECT      N25    2 O24  C26
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 CL   C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C51    4 C5   H51 H51A H51B
CONECT      C52    4 C5   H52 H52A H52B
CONECT      O81    2 C8  HO81
CONECT      O82    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT     HO81    1 O81
END   
HET    CXV             49
HETSYN     CXV CLOXACILLIN open form (1R form)
HETNAM     CXV (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox
HETNAM   2 CXV azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-
HETNAM   3 CXV thiazolid ine-4-carboxylic acid
FORMUL      CXV    C19 H20 Cl1 N3 O5 S1

RESIDUE   CXW     54
CONECT      O22    2 C22  H1
CONECT      C22    3 O22  C23  C21
CONECT      C23    3 C22  C24  H2
CONECT      C24    3 C23  C25  H3
CONECT      C25    3 C24  C26  H4
CONECT      C26    3 C25  C21  H5
CONECT      C21    3 C22  C26  C13
CONECT      C13    4 C21  N12  H6   H7
CONECT      N12    3 C13  C11  H8
CONECT      C11    4 N12  C10  H10  H11
CONECT      C10    4 C11  O09  H12  H13
CONECT      O09    2 C10  C4'
CONECT      C4'    4 O09  C5'  C3'  H14
CONECT      C5'    4 C4'  N1'  H15  H16
CONECT      N1'    3 C5'  C2'  H17
CONECT      C2'    4 N1'  C3'  H19  H20
CONECT      C3'    4 C4'  C2'  C08  H21
CONECT      C08    4 C3'  C06  H22  H23
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H24
CONECT      C04    3 C05  C07  C03
CONECT      C07    4 C04  H25  H26  H27
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H28  H29
CONECT      C03    3 C04  C02  H30
CONECT      H1     1 O22
CONECT      H2     1 C23
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 N1'
CONECT      H19    1 C2'
CONECT      H20    1 C2'
CONECT      H21    1 C3'
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 C05
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 N02
CONECT      H29    1 N02
CONECT      H30    1 C03
END   
HET    CXW             54
HETNAM     CXW 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methy
HETNAM   2 CXW l]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
FORMUL      CXW    C20 H28 N4 O2

RESIDUE   CXX     45
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     4 C6   C13  H51  H52
CONECT      C6     4 C5   C12  H61  H62
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C13    3 C4   C5   C14
CONECT      C14    3 C1   C13  N1
CONECT      C17    4 C16  N2  H171 H172
CONECT      C18    4 N2  H181 H182 H183
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C6   C11  C7
CONECT      C15    4 C16  N1  H151 H152
CONECT      C16    4 C17  C15 H161 H162
CONECT      C19    4 N2  H191 H192 H193
CONECT      N1     3 C11  C14  C15
CONECT      N2     3 C17  C18  C19
CONECT      CL2    1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H52    1 C5
CONECT      H62    1 C6
END   
HET    CXX             45
HETSYN     CXX 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-d
HETSYN   2 CXX ibenz[b,f]azepine
HETNAM     CXX 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPRO
HETNAM   2 CXX PAN-1-AMINE
FORMUL      CXX    C19 H23 Cl1 N2

RESIDUE   CXY     57
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O1'  O3A
CONECT      O2B    2 PB   H2B
CONECT      O1'    2 PB   C1'
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  H4
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  H7
CONECT      C1D    4 O4D  C2D  N1   H1D
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      N4     3 C4  HN41 HN42
CONECT      O2     1 C2
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5D  H5B
CONECT      O2'    2 C2'  H3
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C4'  H1
CONECT      O5'    2 C1'  C5'
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H4     1 O3D
CONECT      H2D    1 C2D
CONECT      H7     1 O2D
CONECT      H1D    1 C1D
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5D    1 C5'
CONECT      H5B    1 C5'
CONECT      H3     1 O2'
CONECT      H2     1 O3'
CONECT      H1     1 O4'
END   
HET    CXY             57
HETNAM     CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      CXY    C14 H23 N3 O15 P2

RESIDUE   CXZ     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   N2   H8   H8A
CONECT      N2     3 C8   C9   C12
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    4 C9   O1   H10 H10A
CONECT      O1     2 C10  C11
CONECT      C11    4 O1   C12  H11 H11A
CONECT      C12    4 N2   C11  H12 H12A
CONECT      C13    3 C4   N3   C14
CONECT      N3     2 C13  O2
CONECT      O2     2 C3   N3
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  CL
CONECT      C17    3 C16  C18  O4
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  O3
CONECT      O3     2 C19  HO3
CONECT      O4     2 C17  HO4
CONECT      CL     1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    CXZ             47
HETNAM     CXZ 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzis
HETNAM   2 CXZ oxazol-3-yl}benzene-1,3-diol
FORMUL      CXZ    C19 H20 Cl1 N3 O4

RESIDUE   CY0     50
CONECT      CAI    3 CAF  CAX  HAI
CONECT      CAF    3 CAI  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAG  CAX  HAJ
CONECT      CAX    3 CAI  CAJ  NAT
CONECT      NAT    3 CAX  C6   HAT
CONECT      C6     3 NAT  C5   N1
CONECT      C5     3 C6   CAM  C4
CONECT      CAM    3 C5   CAY  HAM
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   CAL
CONECT      CAL    3 C4   CAK  HAL
CONECT      CAK    3 CAL  CAY  HAK
CONECT      CAY    3 CAM  CAK  NAS
CONECT      NAS    3 CAY  CAW  HAS
CONECT      CAW    3 NAS  OAC  CAO
CONECT      OAC    1 CAW
CONECT      CAO    4 CAW  CAN HAO1 HAO2
CONECT      CAN    4 CAO  SAU HAN1 HAN2
CONECT      SAU    2 CAN  CB
CONECT      CB     4 SAU  CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HOT
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAT    1 NAT
CONECT      HAM    1 CAM
CONECT      H2     1 C2
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HOT    1 OXT
END   
HET    CY0             50
HETNAM     CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-C
HETNAM   2 CY0 YSTEINE
FORMUL      CY0    C20 H21 N5 O3 S1

RESIDUE   CY1     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   OAC  CM
CONECT      OAC    1 CZ
CONECT      CM     4 CZ   HM1  HM2  HM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    CY1             24
HETNAM     CY1 ACETAMIDOMETHYLCYSTEINE
FORMUL      CY1    C6 H12 N2 O3 S1

RESIDUE   CY3     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      N1     3 C   HN11 HN12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CY3             15
HETNAM     CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE
FORMUL      CY3    C3 H8 N2 O1 S1

RESIDUE   CY4     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CA1
CONECT      CA1    3 SG   CA2  OA1
CONECT      CA2    4 CA1  CA3 HA22 HA23
CONECT      OA1    1 CA1
CONECT      CA3    4 CA2  CA4 HA32 HA33
CONECT      CA4    4 CA3 HA41 HA42 HA43
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
CONECT      HXT    1 OXT
END   
HET    CY4             25
HETNAM     CY4 S-BUTYRYL-CYSTEIN
FORMUL      CY4    C7 H13 N1 O3 S1

RESIDUE   CY6     82
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     3 C5   O7   C10
CONECT      O7     2 C6   N8
CONECT      N8     2 O7   C9
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C6   C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C14  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C29    3 C21  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C40  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C32  C41 H401 H402
CONECT      C41    4 C40  C42  C45  H41
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 C41  N44  O46
CONECT      O46    1 C45
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 N44
END   
HET    CY6             82
HETNAM     CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROL
HETNAM   2 CY6 IDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC
HETNAM   3 CY6 -8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
FORMUL      CY6    C29 H42 N4 O7

RESIDUE   CY7     83
CONECT      CAN    3 CAL  CBK  HAN
CONECT      CAL    3 CAN  CAK  HAL
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAM    3 CAK  NAZ  HAM
CONECT      NAZ    2 CAM  CBK
CONECT      CBK    3 CAN  NAZ  CAV
CONECT      CAV    4 CBK  OBE HAV1 HAV2
CONECT      OBE    2 CAV  CBN
CONECT      CBN    3 OBE  CBJ  CAP
CONECT      CBJ    3 CBN  CAR  CLA
CONECT      CAR    3 CBJ  CBI  HAR
CONECT      CLA    1 CBJ
CONECT      CAP    3 CBN  CAO  HAP
CONECT      CAO    3 CAP  CBI  HAO
CONECT      CBI    3 CAR  CAO  NBC
CONECT      NBC    2 CBI  CBP
CONECT      CBP    3 NBC  CBR  CBL
CONECT      CBR    3 CBP  CAS  CBQ
CONECT      CAS    3 CBR  CBM  HAS
CONECT      CBL    3 CBP  CAJ  CAQ
CONECT      CAJ    2 CBL  NAD
CONECT      NAD    1 CAJ
CONECT      CAQ    3 CBL  NBA  HAQ
CONECT      NBA    3 CAQ  CBQ  HBA
CONECT      CBQ    3 CBR  NBA  CAT
CONECT      CAT    3 CBQ  CBO  HAT
CONECT      CBO    3 CAT  OBD  CBM
CONECT      OBD    2 CBO  CAU
CONECT      CAU    4 OBD  CAA HAU1 HAU2
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CBM    3 CAS  CBO  NBB
CONECT      NBB    3 CBM  CBH  HBB
CONECT      CBH    3 NBB  OAG  CAX
CONECT      OAG    1 CBH
CONECT      CAX    4 CBH  CBT HAX1 HAX2
CONECT      CBT    4 CAX  CAY  SG   HBT
CONECT      CAY    4 CBT  NBU HAY1 HAY2
CONECT      NBU    3 CAY  CAB  CAC
CONECT      CAB    4 NBU HAB1 HAB2 HAB3
CONECT      CAC    4 NBU HAC1 HAC2 HAC3
CONECT      SG     2 CBT  CB
CONECT      CB     4 SG   CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HOT
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HBA    1 NBA
CONECT      HAT    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBB    1 NBB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBT    1 CBT
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HOT    1 OXT
END   
HET    CY7             83
HETNAM     CY7 S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PH
HETNAM   2 CY7 ENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]A
HETNAM   3 CY7 MINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE
FORMUL      CY7    C33 H36 Cl1 N7 O5 S1

RESIDUE   CY8     71
CONECT      O01    2 C08  C18
CONECT      O02    2 C25  H1
CONECT      N03    3 C16  C29  H2
CONECT      C04    4 C05  C07  C10  H4
CONECT      C05    4 C04  C06  C15  H5
CONECT      C06    4 C05  C09  C11  H6
CONECT      C07    4 C04  C17  C19  C21
CONECT      C08    4 O01  C12  C13  C14
CONECT      C09    3 C06  C10  C14
CONECT      C10    4 C04  C09  H7   H8
CONECT      C11    4 C06  C13  H9   H10
CONECT      C12    4 C08  C16  C26  H11
CONECT      C13    4 C08  C11  H12  H13
CONECT      C14    3 C08  C09  C27
CONECT      C15    4 C05  C20  H14  H15
CONECT      C16    4 N03  C12  C18  H16
CONECT      C17    3 C07  C20  C22
CONECT      C18    4 O01  C16  C24  H17
CONECT      C19    4 C07  C23  H18  H19
CONECT      C20    3 C15  C17  H20
CONECT      C21    4 C07  H21  H22  H23
CONECT      C22    4 C17  C25  H24  H25
CONECT      C23    4 C19  C25  H26  H27
CONECT      C24    4 C18  C28  H28  H29
CONECT      C25    4 O02  C22  C23  H30
CONECT      C26    4 C12  H31  H32  H33
CONECT      C27    4 C14  H34  H35  H36
CONECT      C28    4 C24  C29  C30  H37
CONECT      C29    4 N03  C28  H38  H39
CONECT      C30    4 C28  H40  H41  H42
CONECT      H1     1 O02
CONECT      H2     1 N03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C30
CONECT      H41    1 C30
CONECT      H42    1 C30
END   
HET    CY8             71
HETSYN     CY8 (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-
HETSYN   2 CY8 ol
HETNAM     CY8 Cyclopamine
FORMUL      CY8    C27 H41 N1 O2

RESIDUE   CY9     74
CONECT      C1     3 O1   N2   C9
CONECT      C5     4 C4   C6   C11  H5
CONECT      C4     4 C5   C3   C9   H4
CONECT      C3     4 C4   C10  N2   H3
CONECT      O1     1 C1
CONECT      C6     3 C5   C12  C7
CONECT      C25    3 C26  C24  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C24    3 C25  C29  C10
CONECT      C10    4 C3   C24  H10 H10A
CONECT      N2     3 C1   C3   HN2
CONECT      C9     4 C1   C4   C8   C21
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C12    3 C6   H12 H12A
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C9   C7   C13  H8
CONECT      C13    3 C8   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C22  C17  H16
CONECT      C22    4 C16  H22 H22A H22B
CONECT      C17    3 C16  O17  C18
CONECT      O17    1 C17
CONECT      C18    4 C17  O18  C23  C19
CONECT      O18    2 C18 HO18
CONECT      C23    4 C18  H23 H23A H23B
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C9   C20  O21  H21
CONECT      O21    2 C21  C30
CONECT      C30    3 O21  C31  O30
CONECT      C31    4 C30  H31 H31A H31B
CONECT      O30    1 C30
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HO18    1 O18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    CY9             74
HETSYN     CY9 Cytochalasin D
HETNAM     CY9 (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,1
HETNAM   2 CY9 2-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-
HETNAM   3 CY9 2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundec
HETNAM   4 CY9 a[d]isoindol-15-yl acetate
FORMUL      CY9    C30 H37 N1 O6

RESIDUE   CYA      2
END   
HET    CYA              2
HETNAM     CYA TWO OXYGEN ATOMS BOUND TO SG OF CYS
FORMUL      CYA    O2

RESIDUE   CYB     82
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    4 C4A  C1B HHB1 HHB2
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    4 CHB  NB   C2B  H1B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    4 NC   C3C  CHD  H4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      OC     1 C1C
CONECT      CHD    4 C4C  C1D HHD1 HHD2
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HHB1    1 CHB
CONECT     HHB2    1 CHB
CONECT      HB     1 NB
CONECT      H1B    1 C1B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HC     1 NC
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HHD1    1 CHD
CONECT     HHD2    1 CHD
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    CYB             82
HETNAM     CYB PHYCOUROBILIN
FORMUL      CYB    C32 H40 N4 O6

RESIDUE   CYC     83
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      OC     1 C1C
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HC     1 NC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HHD    1 CHD
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    CYC             83
HETNAM     CYC PHYCOCYANOBILIN
FORMUL      CYC    C33 H40 N4 O6

RESIDUE   CYD     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 SG   C2   H11  H12
CONECT      N1     3 C5  HN11 HN12
CONECT      C5     4 N1   C4   C6   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C1   C3   O1
CONECT      O1     1 C2
CONECT      C6     3 C5   OT3  OT4
CONECT      OT3    2 C6   HT3
CONECT      OT4    1 C6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HT3    1 OT3
END   
HET    CYD             33
HETNAM     CYD 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID
FORMUL      CYD    C9 H16 N2 O5 S1

RESIDUE   CYE    124
CONECT      N16    3 C2   H55  H56
CONECT      C2     4 N16  C3   H2   H3
CONECT      C3     4 C2   C39  H4   H5
CONECT      C39    4 C3   N14  H43  H44
CONECT      N14    3 C39  C38  C40
CONECT      C38    3 N14  C36  H42
CONECT      C36    3 C38  N13  C37
CONECT      N13    3 C36  C35  H40
CONECT      C35    3 N13  O7   C34
CONECT      O7     1 C35
CONECT      C34    3 C35  C31  N12
CONECT      C31    3 C34  C30  H35
CONECT      C30    3 C31  N11  C32
CONECT      N11    3 C30  C29  H34
CONECT      C29    3 N11  O6   C28
CONECT      O6     1 C29
CONECT      C28    3 C29  C25  N10
CONECT      C25    3 C28  C24  H29
CONECT      C24    3 C25  N9   C26
CONECT      N9     3 C24  C23  H28
CONECT      C23    3 N9   O5   C41
CONECT      O5     1 C23
CONECT      C41    4 C23  C21  H45  H46
CONECT      C21    4 C41  C20  H26  H27
CONECT      C20    4 C21  N8   H24  H25
CONECT      N8     3 C20  C22  H23
CONECT      C22    3 N8   O4   C19
CONECT      O4     1 C22
CONECT      C19    3 C22  C16  N7
CONECT      C16    3 C19  C15  H17
CONECT      C15    3 C16  N6   C17
CONECT      N6     3 C15  C14  H16
CONECT      C14    3 N6   O3   C13
CONECT      O3     1 C14
CONECT      C13    3 C14  C10  N5
CONECT      C10    3 C13  C9   H11
CONECT      C9     3 C10  N4   C11
CONECT      N4     3 C9   C8   H10
CONECT      C8     3 N4   O2   C7
CONECT      O2     1 C8
CONECT      C7     3 C8   N2   N3
CONECT      N2     2 C7   C4
CONECT      C4     3 N2   N15  C5
CONECT      N15    3 C4   C44  H51
CONECT      C44    3 N15  O8   C45
CONECT      O8     1 C44
CONECT      C45    4 C44  C43  H52  H53
CONECT      C43    4 C45  C42  H49  H50
CONECT      C42    4 C43  N1   H47  H48
CONECT      N1     3 C42  C1   H1
CONECT      C1     3 N1   O1   C40
CONECT      O1     1 C1
CONECT      C40    3 N14  C1   C37
CONECT      C37    3 C36  C40  H41
CONECT      C5     3 C4   N3   H6
CONECT      N3     3 C7   C5   C6
CONECT      C6     4 N3   H7   H8   H9
CONECT      C11    3 C9   N5   H12
CONECT      N5     3 C13  C11  C12
CONECT      C12    4 N5   H13  H14  H15
CONECT      C17    3 C15  N7   H18
CONECT      N7     3 C19  C17  C18
CONECT      C18    4 N7   H19  H20  H22
CONECT      C26    3 C24  N10  H30
CONECT      N10    4 C28  C26  C27  H21
CONECT      C27    4 N10  H31  H32  H33
CONECT      C32    3 C30  N12  H36
CONECT      N12    3 C34  C32  C33
CONECT      C33    4 N12  H37  H38  H39
CONECT      H55    1 N16
CONECT      H56    1 N16
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H42    1 C38
CONECT      H40    1 N13
CONECT      H35    1 C31
CONECT      H34    1 N11
CONECT      H29    1 C25
CONECT      H28    1 N9
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H23    1 N8
CONECT      H17    1 C16
CONECT      H16    1 N6
CONECT      H11    1 C10
CONECT      H10    1 N4
CONECT      H51    1 N15
CONECT      H52    1 C45
CONECT      H53    1 C45
CONECT      H49    1 C43
CONECT      H50    1 C43
CONECT      H47    1 C42
CONECT      H48    1 C42
CONECT      H1     1 N1
CONECT      H41    1 C37
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C18
CONECT      H30    1 C26
CONECT      H21    1 N10
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    CYE            124
HETNAM     CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,
HETNAM   2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45
HETNAM   3 CYE ,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10
HETNAM   4 CYE ,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52
HETNAM   5 CYE ),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODE
HETNAM   6 CYE CAENE
FORMUL      CYE    C45 H55 N16 O8 1+

RESIDUE   CYF     59
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  NL
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      NL     3 C17  CL   HNL
CONECT      CL     3 NL   OL   CAL
CONECT      OL     1 CL
CONECT      CAL    4 CL   SG  HAL3 HAL2
CONECT      SG     2 CAL  CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C      3 CA   O    NT
CONECT      NT     3 C   HNT1 HNT2
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HO5    1 O5
CONECT      HNL    1 NL
CONECT     HAL3    1 CAL
CONECT     HAL2    1 CAL
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    CYF             59
HETNAM     CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2
HETNAM   2 CYF -(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC A
HETNAM   3 CYF CID
FORMUL      CYF    C25 H23 N3 O7 S1

RESIDUE   CYG     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB13 HB12
CONECT      CG1    4 CB1  CD1 HG13 HG12
CONECT      CD1    3 SG   CG1  OE2
CONECT      OE2    1 CD1
CONECT      C1     3 CA1  O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB13    1 CB1
CONECT     HB12    1 CB1
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CYG             30
HETNAM     CYG 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC 
HETNAM   2 CYG ACID
FORMUL      CYG    C8 H14 N2 O5 S1

RESIDUE   CYH     17
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CYH             17
HETNAM     CYH CYCLOHEXANONE
FORMUL      CYH    C6 H10 O1

RESIDUE   CYI     19
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N    H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N      2 C4   C
CONECT      C      1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CYI             19
HETNAM     CYI CYCLOHEXYL ISOCYANIDE
FORMUL      CYI    C7 H11 N1

RESIDUE   CYJ     52
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   N6  H7C1 H7C2
CONECT      N6     3 C7   C5   H6
CONECT      C5     4 N6   C4  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 N6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 O1
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    CYJ             52
HETSYN     CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-ME
HETSYN   2 CYJ THYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
HETNAM     CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)P
HETNAM   2 CYJ IPERIDIN-3-YLIDENE]-L-LYSINE
FORMUL      CYJ    C16 H27 N3 O6

RESIDUE   CYK     34
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C5     3 O3   N1   C6
CONECT      C4     3 C3   O2   O1
CONECT      O3     1 C5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 C2   C4   N1   H3
CONECT      O2     2 C4   HO2
CONECT      O1     1 C4
CONECT      C1     4 C2   S    H1   H1A
CONECT      S      2 C1   HS
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HS     1 S
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    CYK             34
HETNAM     CYK N-hexanoyl-L-homocysteine
FORMUL      CYK    C10 H19 N1 O3 S1

RESIDUE   CYL     25
CONECT      C1     4 C2   N1   C7   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C7     3 C1   C5   H7
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      HO6    1 O6
END   
HET    CYL             25
HETNAM     CYL VALIENAMINE
FORMUL      CYL    C7 H13 N1 O4

RESIDUE   CYM     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    CYM             17
HETNAM     CYM S-METHYLCYSTEINE
FORMUL      CYM    C4 H9 N1 O2 S1

RESIDUE   CYN      2
CONECT      C      1 N
CONECT      N      1 C
END   
HET    CYN              2
HETNAM     CYN CYANIDE ION
FORMUL      CYN    C1 N1 1-

RESIDUE   CYO      3
END   
HET    CYO              3
HETNAM     CYO OXYGENS BOUND TO CYS SG
FORMUL      CYO    O3

RESIDUE   CYP     62
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      O12    2 C1   HO2
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CA4
CONECT      CA4    4 SG2  CB4  CA5  HA4
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CH4    3 CB4  CZ4  CH5
CONECT      CH5    3 CH4  CZ5  CB5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      CE5    3 CZ5  CD5  HE5
CONECT      CD5    3 CE5  CG5  HD5
CONECT      CG5    3 CD5  CB5  HG5
CONECT      CB5    3 CH5  CG5  CA5
CONECT      CA5    4 CA4  CB5  O5   HA5
CONECT      O5     2 CA5  HO5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O12
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA4    1 CA4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HE5    1 CE5
CONECT      HD5    1 CD5
CONECT      HG5    1 CG5
CONECT      HA5    1 CA5
CONECT      HO5    1 O5
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    CYP             62
HETNAM     CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHR
HETNAM   2 CYP ENE
FORMUL      CYP    C24 H27 N3 O7 S1

RESIDUE   CYQ     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   P    HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 CD   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    CYQ             22
HETSYN     CYQ S-METHYL PHOSPHOCYSTEINE
HETNAM     CYQ 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID
FORMUL      CYQ    C4 H10 N1 O5 P1 S1

RESIDUE   CYR     37
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N2   C3   HC2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N7   SG
CONECT      N7     3 C7  HN71 HN72
CONECT      SG     2 C7   CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    CYR             37
HETSYN     CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
HETNAM     CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)ME
HETNAM   2 CYR THYL]-L-ORNITHINATE
FORMUL      CYR    C9 H19 N4 O4 S1 1+

RESIDUE   CYS     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CYS             14
HETNAM     CYS CYSTEINE
FORMUL      CYS    C3 H7 N1 O2 S1

RESIDUE   CYT     13
CONECT      N3     3 C4   C2   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N1     2 C2   C6
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CYT             13
HETSYN     CYT CYTOSINE
HETNAM     CYT 6-AMINOPYRIMIDIN-2(1H)-ONE
FORMUL      CYT    C4 H5 N3 O1

RESIDUE   CYU    151
CONECT      P1     4 O4   O5   O6   O7
CONECT      O1     2 C11  HO1
CONECT      O2     2 C13  HO2
CONECT      O3     2 C15  C45
CONECT      O4     2 P1   C17
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      O7     1 P1
CONECT      O8     2 C16  C19
CONECT      O9     2 C21  HO9
CONECT      O10    2 C19  C23
CONECT      O11    2 C29  C28
CONECT      N1     1 C1
CONECT      N2     2 C27  C29
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C50
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C49
CONECT      C8     3 C7   C9   C48
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C47  H10
CONECT      C11    4 O1   C10  C12  H11
CONECT      C12    4 C11  C13  C46  H12
CONECT      C13    4 O2   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 O3   C14  C16  H15
CONECT      C16    4 O8   C15  C17  H16
CONECT      C17    4 O4   C16  C18  H17
CONECT      C18    4 C17  C19  C43  C44
CONECT      C19    4 O8   O10  C18  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 O9   C20  C22  H21
CONECT      C22    4 C21  C23  C42  H22
CONECT      C23    4 O10  C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N2   C26  C28
CONECT      C29    3 O11  N2   C30
CONECT      C28    3 O11  C27  H28
CONECT      C30    4 C29  C31  C41  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N3  H321 H322
CONECT      C41    4 C30 H411 H412 H413
CONECT      C42    4 C22 H421 H422 H423
CONECT      C43    4 C18 H431 H432 H433
CONECT      C44    4 C18 H441 H442 H443
CONECT      C45    4 O3  H451 H452 H453
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C10 H471 H472 H473
CONECT      C48    4 C8  H481 H482 H483
CONECT      C49    4 C7  H491 H492 H493
CONECT      C50    4 C3  H501 H502 H503
CONECT      C33    3 C34  N3   O12
CONECT      C34    4 C33  C35  O13  H34
CONECT      C35    4 C34  C36  O14  H35
CONECT      C36    4 C35  C37  N4   H36
CONECT      C37    4 C36  O15 H371 H372
CONECT      C38    4 O15 H381 H382 H383
CONECT      C39    4 N4  H391 H392 H393
CONECT      C40    4 N4  H401 H402 H403
CONECT      N3     3 C32  C33  HN3
CONECT      N4     3 C36  C39  C40
CONECT      O12    1 C33
CONECT      O13    2 C34 HO13
CONECT      O14    2 C35 HO14
CONECT      O15    2 C37  C38
CONECT      HO1    1 O1
CONECT      HO2    1 O2
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N3
CONECT     HO13    1 O13
CONECT     HO14    1 O14
END   
HET    CYU            151
HETNAM     CYU CALYCULIN A
FORMUL      CYU    C50 H81 N4 O15 P1

RESIDUE   CYV     99
CONECT      O43    1 C42
CONECT      C42    3 O43  O44  N41
CONECT      O44    2 C42  C46
CONECT      C46    4 O44  C49  C48  C47
CONECT      C49    4 C46 H491 H492 H493
CONECT      C48    4 C46 H481 H482 H483
CONECT      C47    4 C46 H471 H472 H473
CONECT      N41    3 C42  C39 HN41
CONECT      C39    4 N41  C40  C37  H39
CONECT      C40    4 C39  O45 H401 H402
CONECT      O45    2 C40 HO45
CONECT      C37    3 C39  O38  N36
CONECT      O38    1 C37
CONECT      N36    3 C37  C32 HN36
CONECT      C32    4 N36  C33  C30  H32
CONECT      C33    4 C32  C35  C34  H33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      C30    3 C32  O31  C29
CONECT      O31    1 C30
CONECT      C29    4 C30  C22 H291 H292
CONECT      C22    4 C29  C23  C21  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C21    3 C22  O28  N20
CONECT      O28    1 C21
CONECT      N20    3 C21  C12 HN20
CONECT      C12    4 N20  C5   C19  H12
CONECT      C5     4 C12  C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O11  O8
CONECT      O11    2 C7   C9
CONECT      C9     4 O11  C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O8     1 C7
CONECT      C19    4 C12  C13 H191 H192
CONECT      C13    4 C19  C14  C17  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 C13  N16  O18
CONECT      O18    1 C17
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     HN41    1 N41
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     HO45    1 O45
CONECT     HN36    1 N36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN20    1 N20
CONECT      H12    1 C12
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
END   
HET    CYV             99
HETNAM     CYV ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SE
HETNAM   2 CYV RYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPT
HETNAM   3 CYV ANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
FORMUL      CYV    C32 H54 N4 O9

RESIDUE   CYW     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   C1
CONECT      HN     1 N
CONECT      C1     3 SG   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      OXT    2 C    HXT
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HXT    1 OXT
END   
HET    CYW             23
HETSYN     CYW lactoylglutathione
HETNAM     CYW S-[(2R)-2-hydroxypropanoyl]-L-cysteine
FORMUL      CYW    C6 H11 N1 O4 S1

RESIDUE   CYX     19
CONECT      C1     3 C2   O3   H11
CONECT      C2     3 C1   C4   C5
CONECT      O3     1 C1
CONECT      C4     3 C2   H41  H42
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   P7   H61  H62
CONECT      P7     4 C6   O8   O9   O10
CONECT      O8     2 P7   H81
CONECT      O9     2 P7   H91
CONECT      O10    1 P7
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H81    1 O8
xxCONECT      H91    1 O9
END   
HET    CYX             19
HETNAM     CYX (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID
FORMUL      CYX    C5 H9 O4 P1

RESIDUE   CYY     25
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C3  HN31 HN32
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    CYY             25
HETNAM     CYY 2-DEOXYSTREPTAMINE
FORMUL      CYY    C6 H14 N2 O3

RESIDUE   CYZ     40
CONECT      C1     4 C2   C6   C8  H11A
CONECT      C2     4 C1   C3   C7   H21
CONECT      C3     3 C2   C4  H31A
CONECT      C4     3 C3   C5   H41
CONECT      C5     4 C4   C6   C7   H51
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C2   C5   H71  H72
CONECT      C8     4 C1   N1   N2   H81
CONECT      N1     3 C8   S1   HN1
CONECT      S1     4 N1   C9   O1   O2
CONECT      C9     3 S1   C10  C11
CONECT      C10    3 C9   N2   C14
CONECT      N2     3 C8   C10  HN2
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  S2
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C10  C13  H14
CONECT      CL     1 C13
CONECT      S2     4 C12  O3   O4   N3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 S2   H31  H32
CONECT     H11A    1 C1
CONECT      H21    1 C2
CONECT     H31A    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H31    1 N3
CONECT      H32    1 N3
END   
HET    CYZ             40
HETSYN     CYZ 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H
HETSYN   2 CYZ -1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
HETNAM     CYZ CYCLOTHIAZIDE
FORMUL      CYZ    C14 H16 Cl1 N3 O4 S2

RESIDUE   CZ0     29
CONECT      C1     3 C2   C4   H1
CONECT      N1     3 O2   C3   O3
CONECT      C2     3 C1   C3   O15
CONECT      O2     1 N1
CONECT      C3     3 N1   C2   C6
CONECT      O3     1 N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C10  H7
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C7   C9   O11
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  O16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C17
CONECT      O15    2 C2  HO15
CONECT      O16    1 C12
CONECT      C17    4 C14  H17 H17A H17B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     HO15    1 O15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    CZ0             29
HETNAM     CZ0 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one
FORMUL      CZ0    C14 H9 N1 O5

RESIDUE   CZ2     18
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   AS
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      AS     3 SG   O1   O2
CONECT      O1     2 AS   HO1
CONECT      O2     2 AS   HO2
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CZ2             18
HETSYN     CZ2 THIARSA DIHYDROXY CYSTEINE
HETNAM     CZ2 S-(DIHYDROXYARSINO)CYSTEINE
FORMUL      CZ2    C3 H8 As1 N1 O4 S1

RESIDUE   CZ3    128
CONECT      CAU    3 CAQ  CCA  HAU
CONECT      CAQ    3 CAU  CAO  HAQ
CONECT      CAO    3 CAQ  CAR  HAO
CONECT      CAR    3 CAO  CAV  HAR
CONECT      CAV    3 CAR  CCA  HAV
CONECT      CCA    3 CAU  CAV  SBU
CONECT      SBU    2 CCA  CCC
CONECT      CCC    3 SBU  NBK  NCO
CONECT      NBK    2 CCC  NBI
CONECT      NBI    2 NBK  NBM
CONECT      NBM    2 NBI  NCO
CONECT      NCO    3 CCC  NBM  CBG
CONECT      CBG    4 NCO  CCI  HBG HBGA
CONECT      CCI    4 CBG  CBC  NCM  HCI
CONECT      CBC    4 CCI  CBA  HBC HBCA
CONECT      CBA    4 CBC  CBE  HBA HBAA
CONECT      CBE    4 CBA  NCM  HBE HBEA
CONECT      NCM    3 CCI  CBE  CBY
CONECT      CBY    3 NCM  OAI  CCK
CONECT      OAI    1 CBY
CONECT      CCK    4 CBY  NBO  CCG  HCK
CONECT      NBO    3 CCK  C   HNBO
CONECT      C      3 NBO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   HB   HBB  HBD
CONECT      N      3 CA   CAA  HN
CONECT      CAA    4 N    HAA HAAA HAAB
CONECT      CCG    4 CCK  CAE  OBS  HCG
CONECT      CAE    4 CCG  HAE HAEA HAEB
CONECT      OBS    2 CCG  CAY
CONECT      CAY    4 OBS  CAM  HAY HAYA
CONECT      CAM    2 CAY  CAK
CONECT      CAK    2 CAM  CAL
CONECT      CAL    2 CAK  CAN
CONECT      CAN    2 CAL  CAZ
CONECT      CAZ    4 CAN  OBT  HAZ HAZA
CONECT      OBT    2 CAZ  CCH
CONECT      CCH    4 OBT  CAF  CCL  HCH
CONECT      CAF    4 CCH  HAF HAFA HAFB
CONECT      CCL    4 CCH  NBP  CBZ  HCL
CONECT      NBP    3 CCL  CBX HNBP
CONECT      CBX    3 NBP  OAH  CCF
CONECT      OAH    1 CBX
CONECT      CCF    4 CBX  CAD  NBR  HCF
CONECT      CAD    4 CCF  HAD HADA HADB
CONECT      NBR    3 CCF  CAB HNBR
CONECT      CAB    4 NBR  HAB HABA HABB
CONECT      CBZ    3 CCL  OAJ  NCN
CONECT      OAJ    1 CBZ
CONECT      NCN    3 CBZ  CBF  CCJ
CONECT      CBF    4 NCN  CBB  HBF HBFA
CONECT      CBB    4 CBF  CBD HBBA HBBB
CONECT      CBD    4 CBB  CCJ HBDA HBDB
CONECT      CCJ    4 NCN  CBD  CBH  HCJ
CONECT      CBH    4 CCJ  NCP  HBH HBHA
CONECT      NCP    3 CBH  NBN  CCD
CONECT      NBN    2 NCP  NBJ
CONECT      NBJ    2 NBN  NBL
CONECT      NBL    2 NBJ  CCD
CONECT      CCD    3 NCP  NBL  SBV
CONECT      SBV    2 CCD  CCB
CONECT      CCB    3 SBV  CAW  CAX
CONECT      CAW    3 CCB  CAS  HAW
CONECT      CAS    3 CAW  CAP  HAS
CONECT      CAP    3 CAS  CAT  HAP
CONECT      CAT    3 CAP  CAX  HAT
CONECT      CAX    3 CCB  CAT  HAX
CONECT      HAU    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAV    1 CAV
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HCI    1 CCI
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HCK    1 CCK
CONECT     HNBO    1 NBO
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBB    1 CB
CONECT      HBD    1 CB
CONECT      HN     1 N
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HCG    1 CCG
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HCH    1 CCH
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HCL    1 CCL
CONECT     HNBP    1 NBP
CONECT      HCF    1 CCF
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNBR    1 NBR
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
CONECT      HCJ    1 CCJ
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAX    1 CAX
END   
HET    CZ3            128
HETNAM     CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-meth
HETNAM   2 CZ3 yl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine
HETNAM   3 CZ3 -1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazo
HETNAM   4 CZ3 le]
FORMUL      CZ3    C46 H60 N14 O6 S2

RESIDUE   CZ4     77
CONECT      C1     3 C2   C6   N12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C29
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   O8
CONECT      C7     4 C3   H3   H4   H5
CONECT      C9     4 C10  C11  O8   H6
CONECT      C10    4 C9   H7   H8   H9
CONECT      C11    4 C9   H10  H11  H12
CONECT      C13    3 N18  N14  N12
CONECT      C15    3 C16  N14  H13
CONECT      C16    3 C15  C17  CL1
CONECT      O38    1 S25
CONECT      S25    4 O38  O37  C26  C24
CONECT      O37    1 S25
CONECT      C26    4 S25  C28  C27  H14
CONECT      C28    4 C26  H15  H16  H17
CONECT      C27    4 C26  H18  H19  H20
CONECT      C24    3 S25  N23  C20
CONECT      N23    2 C24  N22
CONECT      N22    3 N23  C36  C21
CONECT      C36    4 N22  H21  H22  H23
CONECT      C21    3 N22  C20  H24
CONECT      C20    3 C24  C21  N19
CONECT      N19    3 C20  C17  H25
CONECT      C17    3 C16  N19  N18
CONECT      CL1    1 C16
CONECT      N18    2 C13  C17
CONECT      N14    2 C13  C15
CONECT      N12    3 C1   C13  H26
CONECT      O8     2 C6   C9
CONECT      C29    4 C4   C34  C30  H27
CONECT      C34    4 C29  C33  H28  H29
CONECT      C33    4 C34  N32  H30  H31
CONECT      N32    3 C33  C32  C31
CONECT      C32    4 N32  H33  H34  H35
CONECT      C31    4 N32  C30  H36  H37
CONECT      C30    4 C29  C31  H38  H39
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C15
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C21
CONECT      H25    1 N19
CONECT      H26    1 N12
CONECT      H27    1 C29
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C30
CONECT      H39    1 C30
END   
HET    CZ4             77
HETNAM     CZ4 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(
HETNAM   2 CZ4 propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)
HETNAM   3 CZ4 sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
FORMUL      CZ4    C27 H38 Cl1 N7 O3 S1

RESIDUE   CZ5     43
CONECT      CAF    3 CAA  CAE  H1
CONECT      CAA    3 CAF  CAB  H2
CONECT      CAB    3 CAA  NAC  H3
CONECT      NAC    2 CAB  CAD
CONECT      CAD    3 NAC  CAE  H4
CONECT      CAE    3 CAF  CAD  NAH
CONECT      NAH    3 CAE  CAK  H5
CONECT      CAK    3 NAH  OAL  CAM
CONECT      OAL    1 CAK
CONECT      CAM    3 CAK  CAN  CAR
CONECT      CAN    3 CAM  NAO  H6
CONECT      NAO    2 CAN  CAP
CONECT      CAP    3 NAO  NAX  CAQ
CONECT      NAX    3 CAP  CAY  H7
CONECT      CAY    3 NAX  OBA  NAZ
CONECT      OBA    1 CAY
CONECT      NAZ    3 CAY  CBB  H8
CONECT      CBB    4 NAZ  CBC  H9   H10
CONECT      CBC    4 CBB  H11  H12  H13
CONECT      CAQ    3 CAP  CAR  H14
CONECT      CAR    3 CAM  CAQ  NAS
CONECT      NAS    3 CAR  NAT  CAW
CONECT      NAT    2 NAS  CAU
CONECT      CAU    3 NAT  CAV  H15
CONECT      CAV    3 CAU  CAW  H16
CONECT      CAW    3 NAS  CAV  H17
CONECT      H1     1 CAF
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 NAH
CONECT      H6     1 CAN
CONECT      H7     1 NAX
CONECT      H8     1 NAZ
CONECT      H9     1 CBB
CONECT      H10    1 CBB
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H13    1 CBC
CONECT      H14    1 CAQ
CONECT      H15    1 CAU
CONECT      H16    1 CAV
CONECT      H17    1 CAW
END   
HET    CZ5             43
HETNAM     CZ5 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-y
HETNAM   2 CZ5 l-pyridine-3-carboxamide
FORMUL      CZ5    C17 H17 N7 O2

RESIDUE   CZ6     53
CONECT      CAA    4 CAY  H1   H2   H3
CONECT      CAB    4 CAY  H4   H5   H6
CONECT      CAC    4 CBA  H7   H8   H9
CONECT      CAD    4 CBB  H10  H11  H12
CONECT      CAE    4 CBB  H13  H14  H15
CONECT      NAF    3 CAW  H16  H17
CONECT      OAG    1 CAT
CONECT      OAH    1 CAU
CONECT      OAI    2 CAT  H18
CONECT      CAJ    3 SAS  CAX  H19
CONECT      CAK    4 NAO  BAY  H20  H21
CONECT      CAL    4 CAY  CBA  H22  H23
CONECT      NAM    2 OAP  CAV
CONECT      NAN    2 CAW  CAX
CONECT      NAO    3 CAK  CAU  H24
CONECT      OAP    2 NAM  CBB
CONECT      OAQ    2 BAY  CAY
CONECT      OAR    2 BAY  CBA
CONECT      SAS    2 CAJ  CAW
CONECT      CAT    3 OAG  OAI  CBB
CONECT      CAU    3 OAH  NAO  CAV
CONECT      CAV    3 NAM  CAU  CAX
CONECT      CAW    3 NAF  NAN  SAS
CONECT      CAX    3 CAJ  NAN  CAV
CONECT      BAY    3 CAK  OAQ  OAR
CONECT      CAY    4 CAA  CAB  CAL  OAQ
CONECT      CBA    4 CAC  CAL  OAR  H25
CONECT      CBB    4 CAD  CAE  OAP  CAT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 NAF
CONECT      H17    1 NAF
CONECT      H18    1 OAI
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 NAO
CONECT      H25    1 CBA
END   
HET    CZ6             53
HETNAM     CZ6 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanyliden
HETNAM   2 CZ6 e-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]m
HETNAM   3 CZ6 ethylamino]ethylidene]amino]oxy-2-methyl-propanoic acid
FORMUL      CZ6    C16 H25 B1 N4 O6 S1

RESIDUE   CZ7     47
CONECT      C      3 O    CA   NAQ
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CAX  HA
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAC    1 CAT
CONECT      OAD    1 CAU
CONECT      OAE    1 CAV
CONECT      OAF    2 CAW HOAF
CONECT      OAG    2 BAY HOAG
CONECT      OAH    2 BAY HOAH
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    4 CAA  NBA  HAM HAMA
CONECT      CAN    4 NAQ  BAY  HAN HANA
CONECT      CAO    3 CAP  NBA  HAO
CONECT      CAP    3 CAO  NBB  HAP
CONECT      NAQ    3 C    CAN HNAQ
CONECT      CAT    3 N    OAC  NBB
CONECT      CAU    3 OAD  CAV  NBA
CONECT      CAV    3 OAE  CAU  NBB
CONECT      CAW    3 OAF  CAI  CAJ
CONECT      CAX    3 CA   CAK  CAL
CONECT      BAY    3 OAG  OAH  CAN
CONECT      NBA    3 CAM  CAO  CAU
CONECT      NBB    3 CAP  CAT  CAV
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    CZ7             47
HETNAM     CZ7 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)
HETNAM   2 CZ7 -yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}met
HETNAM   3 CZ7 hyl)boronic acid
FORMUL      CZ7    C16 H19 B1 N4 O7

RESIDUE   CZ8     55
CONECT      C      3 O    CA   NAS
CONECT      N      3 CA   CAV  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAN  HB   HBA
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT      OAE    1 CAX
CONECT      OAF    2 CAY HOAF
CONECT      OAG    2 BAY HOAG
CONECT      OAH    2 BAY HOAH
CONECT      CAI    3 CAK  CAY  HAI
CONECT      CAJ    3 CAL  CAY  HAJ
CONECT      CAK    3 CAI  CAZ  HAK
CONECT      CAL    3 CAJ  CAZ  HAL
CONECT      CAM    4 CAA  NBC  HAM HAMA
CONECT      CAN    4 CB   CAZ  HAN HANA
CONECT      CAP    4 NAS  BAY  HAP HAPA
CONECT      CAQ    4 CAR  NBC  HAQ HAQA
CONECT      CAR    4 CAQ  NBD  HAR HARA
CONECT      NAS    3 C    CAP HNAS
CONECT      CAV    3 N    OAC  NBD
CONECT      CAW    3 OAD  CAX  NBC
CONECT      CAX    3 OAE  CAW  NBD
CONECT      BAY    3 OAG  OAH  CAP
CONECT      CAY    3 OAF  CAI  CAJ
CONECT      CAZ    3 CAK  CAL  CAN
CONECT      NBC    3 CAM  CAQ  CAW
CONECT      NBD    3 CAR  CAV  CAX
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
END   
HET    CZ8             55
HETNAM     CZ8 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]a
HETNAM   2 CZ8 mino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic 
HETNAM   3 CZ8 acid
FORMUL      CZ8    C18 H25 B1 N4 O7

RESIDUE   CZ9     52
CONECT      C      3 O    CA   NAR
CONECT      N      3 CA   CAU  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAC    1 CAU
CONECT      OAD    1 CAV
CONECT      OAE    1 CAW
CONECT      OAG    2 BAY HOAG
CONECT      OAH    2 BAY HOAH
CONECT      CAM    4 CAA  NBB  HAM HAMA
CONECT      CAN    4 NAR  BAY  HAN HANA
CONECT      CAO    4 CAP  NBB  HAO HAOA
CONECT      CAP    4 CAO  NBC  HAP HAPA
CONECT      NAR    3 C    CAN HNAR
CONECT      CAU    3 N    OAC  NBC
CONECT      CAV    3 OAD  CAW  NBB
CONECT      CAW    3 OAE  CAV  NBC
CONECT      BAY    3 OAG  OAH  CAN
CONECT      NBB    3 CAM  CAO  CAV
CONECT      NBC    3 CAP  CAU  CAW
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    CZ9             52
HETNAM     CZ9 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxo
HETNAM   2 CZ9 piperazin-1-yl)carbonyl]-D-tyrosinamide
FORMUL      CZ9    C17 H23 B1 N4 O7

RESIDUE   CZA     45
CONECT      O2     1 C6
CONECT      C6     3 O2   C3   C5
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   O1   C1
CONECT      O1     1 C2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C5     4 C6   C7   N1   H5
CONECT      C7     4 C5   C15  C8   H7
CONECT      C15    3 C7   C16  C14
CONECT      C16    3 C15  N2  H161
CONECT      N2     3 C16  C17  HN2
CONECT      C17    3 N2   C14  C18
CONECT      C14    3 C15  C17  C13
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C13  H20
CONECT      C13    3 C14  C20  C12
CONECT      C12    4 C13  C8  H121 H122
CONECT      C8     4 C7   C12  C9   H8
CONECT      C9     4 C8   C10  C11  N1
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N1     3 C5   C9   C4
CONECT      C4     3 C3   N1   O3
CONECT      O3     2 C4   HO3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CZA             45
HETNAM     CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A
HETNAM   2 CZA ,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,
HETNAM   3 CZA 5,6-CD]INDOL-11-ONE
FORMUL      CZA    C20 H20 N2 O3

RESIDUE   CZB     56
CONECT      O18    1 C3
CONECT      C3     3 O18  N4   C2
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C9     3 N4   C8   N1
CONECT      C8     4 C9   C26  N7   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C19
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  O25
CONECT      O25    2 C22  H25
CONECT      N1     2 C9   C2
CONECT      C2     4 C3   N1   O33  C10
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13 BR17  C15
CONECT     BR17    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 O25
CONECT      H34    1 O34
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    CZB             56
HETSYN     CZB BR-COELENETERAZINE
HETNAM     CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-H
HETNAM   2 CZB YDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ON
HETNAM   3 CZB E
FORMUL      CZB    C26 H22 Br1 N3 O4

RESIDUE   CZC     42
CONECT      C1     3 N1   N2   O1
CONECT      C2     3 C3   N2   N4
CONECT      C3     3 C2   C9   N3
CONECT      C4     4 C5   N4   O4   H1
CONECT      C5     4 C4   C6   O2   H2
CONECT      C6     4 C5   C7   O3   H3
CONECT      C7     4 C6   C8   O4   H4
CONECT      C8     4 C7   O5   H5   H6
CONECT      C9     3 C3   N1   O6
CONECT      C10    3 N3   N4   H7
CONECT      N1     3 C1   C9   H8
CONECT      N2     3 C1   C2   H9
CONECT      N3     2 C3   C10
CONECT      N4     3 C2   C4   C10
CONECT      O1     1 C1
CONECT      O2     2 C5   H10
CONECT      O3     2 C6   H11
CONECT      O4     2 C4   C7
CONECT      O5     2 C8   P1
CONECT      O6     1 C9
CONECT      O7     2 P1   P2
CONECT      O8     2 P1   H12
CONECT      O9     1 P1
CONECT      O10    2 P2   H13
CONECT      O11    2 P2   H14
CONECT      O12    1 P2
CONECT      P1     4 O5   O7   O8   O9
CONECT      P2     4 O7   O10  O11  O12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N1
CONECT      H9     1 N2
CONECT      H10    1 O2
CONECT      H11    1 O3
xxCONECT      H12    1 O8
xxCONECT      H13    1 O10
xxCONECT      H14    1 O11
END   
HET    CZC             42
HETSYN     CZC xanthosine diphosphate
HETNAM     CZC [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~
HETNAM   2 CZC {H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl pho
HETNAM   3 CZC sphono hydrogen phosphate
FORMUL      CZC    C10 H14 N4 O12 P2

RESIDUE   CZD    126
CONECT      C4     3 C5   N1   N
CONECT      C14    4 C11  H1   H2   H3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H4
CONECT      C11    4 C14  C8   C12  C13
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      C12    4 C11  H8   H9   H10
CONECT      C13    4 C11  H11  H12  H13
CONECT      N1     2 C4   C1
CONECT      N2     3 C15  C16  H14
CONECT      C3     3 N    C2   H15
CONECT      N3     3 C18  H16  H17
CONECT      N      2 C4   C3
CONECT      C      4 C1   H19  H20  H21
CONECT      O      1 C15
CONECT      C1     3 N1   C    C2
CONECT      C15    3 N2   O    C2
CONECT      C16    4 N2   C17  C19  H22
CONECT      C17    4 C16  C18  H23  H24
CONECT      C18    4 N3   C17  H25  H26
CONECT      C19    3 C16  N4   O1
CONECT      C2     3 C3   C1   C15
CONECT      C20    4 N4   H27  H28  H29
CONECT      C21    4 C22  C40  N4   H30
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H31
CONECT      C24    3 C23  C25  H32
CONECT      C25    3 C24  C26  O6
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H33
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C30  C32  H35
CONECT      C32    3 C31  C33  H36
CONECT      C33    3 C28  C32  O2
CONECT      C34    4 C35  O2   H37  H38
CONECT      C35    4 C34  N5   H39  H40
CONECT      C36    4 C30  C37  H41  H42
CONECT      C37    4 C36  C42  N6   H43
CONECT      C38    3 C39  N6   O3
CONECT      C39    4 C38  C41  N7   H44
CONECT      C40    3 C21  N7   O4
CONECT      C41    4 C39  H45  H46  H47
CONECT      C42    3 C37  O5   N8
CONECT      C45    4 C46  O6   H48  H49
CONECT      C46    4 C45  N10  H50  H51
CONECT      N10    3 C46  H52  H53
CONECT      N4     3 C19  C20  C21
CONECT      N5     3 C35  H55  H56
CONECT      N6     3 C37  C38  H58
CONECT      N7     3 C39  C40  H59
CONECT      O1     1 C19
CONECT      O2     2 C33  C34
CONECT      O3     1 C38
CONECT      O4     1 C40
CONECT      O5     1 C42
CONECT      O6     2 C25  C45
CONECT      C43    4 C44  N8   H60  H61
CONECT      C44    3 C43  N9   H62
CONECT      N8     3 C42  C43  H63
CONECT      N9     2 C44  H64
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 N2
CONECT      H15    1 C3
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C27
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C39
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H47    1 C41
CONECT      H48    1 C45
CONECT      H49    1 C45
CONECT      H50    1 C46
CONECT      H51    1 C46
CONECT      H52    1 N10
CONECT      H53    1 N10
CONECT      H55    1 N5
CONECT      H56    1 N5
CONECT      H58    1 N6
CONECT      H59    1 N7
CONECT      H60    1 C43
CONECT      H61    1 C43
CONECT      H62    1 C44
CONECT      H63    1 N8
CONECT      H64    1 N9
END   
HET    CZD            126
HETNAM     CZD (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylpheny
HETNAM   2 CZD l)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl
HETNAM   3 CZD )amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-1
HETNAM   4 CZD 1-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]i
HETNAM   5 CZD cosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
FORMUL      CZD    C47 H61 N11 O7

RESIDUE   CZE     52
CONECT      OAC    2 CBA  H1
CONECT      CBA    3 OAC  OAD  CAZ
CONECT      OAD    1 CBA
CONECT      CAZ    4 CBA  OAB  H2   H3
CONECT      OAB    2 CAZ  CAO
CONECT      CAO    4 OAB  CAL  H4   H5
CONECT      CAL    4 CAO  NAF  H6   H7
CONECT      NAF    3 CAL  CAJ  CAI
CONECT      CAJ    4 NAF  CAH  H9   H10
CONECT      CAH    4 CAJ  NAE  H11  H12
CONECT      CAI    4 NAF  CAG  H13  H14
CONECT      CAG    4 CAI  NAE  H15  H16
CONECT      NAE    3 CAH  CAG  CAK
CONECT      CAK    4 NAE  CAM  CAN  H18
CONECT      CAM    3 CAK  CAP  CAQ
CONECT      CAP    3 CAM  CAT  H19
CONECT      CAT    3 CAP  CAX  H20
CONECT      CAX    3 CAT CLAA  CAU
CONECT     CLAA    1 CAX
CONECT      CAU    3 CAX  CAQ  H21
CONECT      CAQ    3 CAM  CAU  H22
CONECT      CAN    3 CAK  CAR  CAS
CONECT      CAR    3 CAN  CAV  H23
CONECT      CAV    3 CAR  CAY  H24
CONECT      CAY    3 CAV  CAW  H25
CONECT      CAW    3 CAY  CAS  H26
CONECT      CAS    3 CAN  CAW  H27
CONECT      H1     1 OAC
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAG
CONECT      H16    1 CAG
CONECT      H18    1 CAK
CONECT      H19    1 CAP
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAQ
CONECT      H23    1 CAR
CONECT      H24    1 CAV
CONECT      H25    1 CAY
CONECT      H26    1 CAW
CONECT      H27    1 CAS
END   
HET    CZE             52
HETSYN     CZE (S)-dextrocetirizine
HETNAM     CZE (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-y
HETNAM   2 CZE l}ethoxy)acetic acid
FORMUL      CZE    C21 H25 Cl1 N2 O3

RESIDUE   CZF     47
CONECT      C1     4 C3   N4   O4   H1
CONECT      C2     3 N1   N2   O1
CONECT      C3     4 C1   C4   O2   H2
CONECT      C4     4 C3   C6   O3   H3
CONECT      C5     3 C7   N2   N4
CONECT      C6     4 C4   C8   O4   H4
CONECT      C7     3 C5   C9   N3
CONECT      C8     4 C6   O5   H5   H6
CONECT      C9     3 C7   N1   O6
CONECT      C10    3 N3   N4   H7
CONECT      N1     3 C2   C9   H8
CONECT      N2     3 C2   C5   H9
CONECT      N3     2 C7   C10
CONECT      N4     3 C1   C5   C10
CONECT      O1     1 C2
CONECT      O2     2 C3   H10
CONECT      O3     2 C4   H11
CONECT      O4     2 C1   C6
CONECT      O5     2 C8   P1
CONECT      O6     1 C9
CONECT      O7     2 P1   P2
CONECT      O8     1 P1
CONECT      O9     2 P1   H12
CONECT      O10    2 P2   P3
CONECT      O11    2 P2   H13
CONECT      O12    1 P2
CONECT      O13    2 P3   H14
CONECT      O14    2 P3   H15
CONECT      O15    1 P3
CONECT      P1     4 O5   O7   O8   O9
CONECT      P2     4 O7   O10  O11  O12
CONECT      P3     4 O10  O13  O14  O15
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N1
CONECT      H9     1 N2
CONECT      H10    1 O2
CONECT      H11    1 O3
xxCONECT      H12    1 O9
xxCONECT      H13    1 O11
xxCONECT      H14    1 O13
xxCONECT      H15    1 O14
END   
HET    CZF             47
HETSYN     CZF xanthosine triphosphate
HETNAM     CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3
HETNAM   2 CZF ~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-o
HETNAM   3 CZF xidanyl-phosphoryl] phosphono hydrogen phosphate
FORMUL      CZF    C10 H15 N4 O15 P3

RESIDUE   CZG     46
CONECT      C4     3 C5   N2   C30
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   N8   C29
CONECT      C15    3 N14  C16  C27
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C21  O19  C25
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C23  C25  H6
CONECT      C26    3 C18  C27  H7
CONECT      O1     1 N2
CONECT      N2     3 C4   O1   O3
CONECT      O3     1 N2
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   S10  N28
CONECT      S10    2 C9   C11
CONECT      C11    4 S10  C12  H9   H10
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C15  C12  H11
CONECT      C16    3 C15  C17  H12
CONECT      C18    3 C17  C26  O19
CONECT      O19    2 C20  C18
CONECT      C23    3 C22  C24  H13
CONECT      C25    3 C20  C24  H14
CONECT      C27    3 C15  C26  H15
CONECT      N28    2 C9   C29
CONECT      C29    3 C7   N28  C30
CONECT      C30    3 C4   C29  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 N8
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 N14
CONECT      H12    1 C16
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H17    1 C30
END   
HET    CZG             46
HETNAM     CZG 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxy
HETNAM   2 CZG phenyl)acetamide
FORMUL      CZG    C21 H16 N4 O4 S1

RESIDUE   CZH     55
CONECT      N1     2 C2   C9
CONECT      C2     4 N1   C3   C10  O33
CONECT      C3     3 C2   N4   O18
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C26
CONECT      C9     3 N1   N4   C8
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C3
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  H25
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 O34
END   
HET    CZH             55
HETSYN     CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROX
HETSYN   2 CZH Y-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CZH C2-HYDROPEROXY-COELENTERAZINE
FORMUL      CZH    C26 H21 N3 O5

RESIDUE   CZI     56
CONECT      I      1 C14
CONECT      C14    3 I    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C2  H101 H102
CONECT      C2     4 C10  O33  N1   C3
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      N1     2 C2   C9
CONECT      C9     3 N1   N4   C8
CONECT      N4     3 C9   C3   C5
CONECT      C3     3 C2   N4   O18
CONECT      O18    1 C3
CONECT      C5     3 N4   C6   H5
CONECT      C8     4 C9   C26  N7   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C19
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  O25
CONECT      O25    2 C22  H25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H34    1 O34
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 O25
END   
HET    CZI             56
HETSYN     CZI I-COELENETERAZINE
HETNAM     CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IO
HETNAM   2 CZI DOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
FORMUL      CZI    C26 H22 I1 N3 O4

RESIDUE   CZJ     80
CONECT      C17    3 C16  C18 H171
CONECT      C20    3 C22  C19  O21
CONECT      C22    3 C20  C36  N23
CONECT      C24    3 C25  N23  O35
CONECT      C26    4 C25  C27 H262 H261
CONECT      C28    4 C27  C29 H282 H281
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03  C04  O42
CONECT      C03    4 C02 H033 H031 H032
CONECT      C04    4 C02  C07  O05 H041
CONECT      C06    4 O05 H062 H063 H061
CONECT      C07    4 C04  C12  O08 H071
CONECT      C09    3 N10  O08  O11
CONECT      C12    4 C07  C14  O13 H121
CONECT      C14    4 C12  O15  O42 H141
CONECT      C16    3 C17  C40  O15
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18  C39
CONECT      C25    4 C24  C26  C30  C34
CONECT      C27    4 C26  C28  C31 H271
CONECT      C29    4 C28  C30  C33 H291
CONECT      C30    4 C25  C29 H302 H301
CONECT      C31    4 C27  C32 H311 H312
CONECT      C32    4 C31  C33  C34 H321
CONECT      C33    4 C29  C32 H331 H332
CONECT      C34    4 C25  C32 H341 H342
CONECT      C36    3 C22  O37  O38
CONECT      C39    3 C19  C40  O37
CONECT      C40    3 C16  C39  C41
CONECT      C41    4 C40 H413 H411 H412
CONECT      N10    3 C09 H101 H102
CONECT      N23    3 C22  C24 H231
CONECT      O05    2 C04  C06
CONECT      O08    2 C07  C09
CONECT      O11    1 C09
CONECT      O13    2 C12 H131
CONECT      O15    2 C14  C16
CONECT      O21    2 C20 H211
CONECT      O35    1 C24
CONECT      O37    2 C36  C39
CONECT      O38    1 C36
CONECT      O42    2 C02  C14
CONECT     H171    1 C17
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H033    1 C03
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H413    1 C41
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H231    1 N23
CONECT     H131    1 O13
CONECT     H211    1 O21
END   
HET    CZJ             80
HETSYN     CZJ novobiocin derivative
HETNAM     CZJ (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-me
HETNAM   2 CZJ thyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo
HETNAM   3 CZJ -2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-c
HETNAM   4 CZJ arboxamide
FORMUL      CZJ    C30 H38 N2 O10

RESIDUE   CZK     60
CONECT      C10    3 C13  C09  C11
CONECT      C13    3 C10  C22  N01
CONECT      C15    4 C14  O03  C16  H18
CONECT      C17    4 N03  C18  H22  H23
CONECT      C20    4 N03  C19  H29  H28
CONECT      C21    3 C22  N02  H30
CONECT      C22    3 C13  C21  H31
CONECT      C01    4 O01  H01  H02  H03
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  O02  C09
CONECT      O02    2 C03  C04
CONECT      C04    4 O02  C05  C08  H04
CONECT      C05    4 C04  C06  H05  H06
CONECT      C06    4 C05  C07  H08  H07
CONECT      C07    4 C06  C08  H10  H09
CONECT      C08    4 C04  C07  H12  H11
CONECT      C09    3 C10  C03  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C02  C11  H15
CONECT      N01    2 C13  N02
CONECT      N02    3 C21  N01  C14
CONECT      C14    4 C15  N02  H16  H17
CONECT      O03    2 C15  H19
CONECT      C16    4 C15  N03  H20  H21
CONECT      N03    3 C17  C20  C16
CONECT      C18    4 C17  O04  H24  H25
CONECT      O04    2 C18  C19
CONECT      C19    4 C20  O04  H26  H27
CONECT      H18    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H29    1 C20
CONECT      H28    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H01    1 C01
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C05
CONECT      H08    1 C06
CONECT      H07    1 C06
CONECT      H10    1 C07
CONECT      H09    1 C07
CONECT      H12    1 C08
CONECT      H11    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 O03
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
END   
HET    CZK             60
HETNAM     CZK (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol
HETNAM   2 CZK -1-yl]-3-morpholin-4-yl-propan-2-ol
FORMUL      CZK    C22 H31 N3 O4

RESIDUE   CZL     23
CONECT      FE8    4 FE6  S1B  S3B  S4B
CONECT      S1A    4 FE1  FE2  FE4 HS1A
CONECT      S1B    4 FE5  FE6  FE8 HS1B
CONECT      S2A    4 FE1  FE2  FE3 HS2A
CONECT      S2B    2 FE2  FE6
CONECT      S3A    2 FE4  FE5
CONECT      S3B    4 FE6  FE7  FE8 HS3B
CONECT      S4A    4 FE1  FE3  FE4 HS4A
CONECT      S4B    4 FE5  FE7  FE8 HS4B
CONECT      S5A    2 FE3  FE7
CONECT     HS1A    1 S1A
CONECT     HS1B    1 S1B
CONECT     HS2A    1 S2A
CONECT     HS3B    1 S3B
CONECT     HS4A    1 S4A
CONECT     HS4B    1 S4B
END   
HET    CZL             23
HETNAM     CZL L-Cluster (Fe8S9)
FORMUL      CZL    Fe8 H6 S9

RESIDUE   CZM     46
CONECT      OA     2 CA2  HOA
CONECT      CA2    3 OA   CA3  CA1
CONECT      CA3    3 CA2  CA4  CA7
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA2  CA6  CA
CONECT      CA     3 CA1  NA   HA
CONECT      NA     2 CA   CC1
CONECT      CC1    3 NA   CC6  CC2
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CC5    3 CC6  CC4  HC5
CONECT      CC4    3 CC5  CC3  HC4
CONECT      CC3    3 CC4  CC2  HC3
CONECT      CC2    3 CC1  CC3  NB
CONECT      NB     2 CC2  CB
CONECT      CB     3 NB   CB1  HB
CONECT      CB1    3 CB   CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB4  CB2  CB7
CONECT      CB2    3 CB1  CB3  OB
CONECT      OB     2 CB2  HOB
CONECT      CB7    4 CB3 HB71 HB72 HB73
CONECT      CA7    4 CA3 HA71 HA72 HA73
CONECT      HOA    1 OA
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
CONECT      HC5    1 CC5
CONECT      HC4    1 CC4
CONECT      HC3    1 CC3
CONECT      HB     1 CB
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HOB    1 OB
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB73    1 CB7
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
END   
HET    CZM             46
HETSYN     CZM 3,3'-ME2-SALOPHEN
HETNAM     CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-
HETNAM   2 CZM DIAMINE'
FORMUL      CZM    C22 H20 N2 O2

RESIDUE   CZN     62
CONECT      O21    1 C3
CONECT      C3     3 O21  N4   C2
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C9     3 N4   C8   N1
CONECT      C8     4 C9   N7   C29  H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C22
CONECT      C22    3 C6   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O28    2 C25  H28
CONECT      C29    4 C8   C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N1     2 C9   C2
CONECT      C2     4 C3   N1   O36  C10
CONECT      O36    2 C2   O37
CONECT      O37    2 O36  H37
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C13  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 O37
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    CZN             62
HETSYN     CZN N-COELENETERAZINE
HETNAM     CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2
HETNAM   2 CZN -NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)
HETNAM   3 CZN -ONE
FORMUL      CZN    C30 H25 N3 O4

RESIDUE   CZO     45
CONECT      N1     3 CA1  HN1 HN1A
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1  HG1 HG1A HG1B
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  N2   N3   O
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CA3    4 N3   C3   HA3 HA3A
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      O      2 C1   HO
CONECT      OXT    2 C3  HOXT
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT     HOG1    1 OG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HOXT    1 OXT
CONECT      HO     1 O
END   
HET    CZO             45
HETNAM     CZO [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-
HETNAM   2 CZO 4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
FORMUL      CZO    C15 H21 N3 O6

RESIDUE   CZP     60
CONECT      O25    2 C22  H25
CONECT      C22    3 O25  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  C6
CONECT      C6     3 C19  N7   C5
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C26  C9   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    4 C26  C28  C31  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C27  C30 H311 H312
CONECT      C9     3 C8   N4   N1
CONECT      N4     3 C9   C5   C3
CONECT      C5     3 C6   N4   H5
CONECT      N1     2 C9   C2
CONECT      C2     4 N1   C3   O32  C10
CONECT      C3     3 N4   C2   O18
CONECT      O18    1 C3
CONECT      O32    2 C2   O1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14  H17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 O32  HO1
CONECT      H25    1 O25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO1    1 O1
END   
HET    CZP             60
HETSYN     CZP CP-COELENETERAZINE
HETNAM     CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBE
HETNAM   2 CZP NZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRA
HETNAM   3 CZP ZIN-3(2H) -ONE
FORMUL      CZP    C25 H27 N3 O5

RESIDUE   CZQ     58
CONECT      C10    4 N01  C08  H22  H21
CONECT      C13    4 C12  C14  H09  H08
CONECT      C15    4 C11  C14  H15  H16
CONECT      C17    4 O03  F01  F02  H17
CONECT      C20    4 C05  H27  H28  H26
CONECT      C21    4 C08  H25  H23  H24
CONECT      C01    3 N01  C02  O05
CONECT      N01    3 C10  C01  C03
CONECT      O01    2 C02  N02
CONECT      C02    4 C01  O01  H01  H02
CONECT      N02    2 O01  C04
CONECT      O02    2 C09  C11
CONECT      C03    4 N01  C05  H10  H12
CONECT      O03    2 C17  C16
CONECT      C04    3 N02  C06  H03
CONECT      O04    2 C05  C08
CONECT      C05    4 C20  C03  O04  H14
CONECT      O05    1 C01
CONECT      C06    3 C04  C07  C19
CONECT      C07    3 C06  C09  H04
CONECT      C08    4 C10  C21  O04  H19
CONECT      C09    3 O02  C07  C16
CONECT      C11    4 C15  O02  C12  H05
CONECT      C12    4 C13  C11  H07  H06
CONECT      C14    4 C13  C15  H13  H11
CONECT      C16    3 O03  C09  C18
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C06  C18  H20
CONECT      F01    1 C17
CONECT      F02    1 C17
CONECT      H22    1 C10
CONECT      H21    1 C10
CONECT      H09    1 C13
CONECT      H08    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H26    1 C20
CONECT      H25    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H01    1 C02
CONECT      H02    1 C02
CONECT      H10    1 C03
CONECT      H12    1 C03
CONECT      H03    1 C04
CONECT      H14    1 C05
CONECT      H04    1 C07
CONECT      H19    1 C08
CONECT      H05    1 C11
CONECT      H07    1 C12
CONECT      H06    1 C12
CONECT      H13    1 C14
CONECT      H11    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C19
END   
HET    CZQ             58
HETNAM     CZQ 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-p
HETNAM   2 CZQ henyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethy
HETNAM   3 CZQ lmorpholin-4-yl]ethanone
FORMUL      CZQ    C21 H28 F2 N2 O5

RESIDUE   CZS     25
CONECT      N      3 C3   H9   H2
CONECT      C3     4 N    C29  C4   H
CONECT      C29    4 C3   C30  H44  H45
CONECT      C30    3 C29  S    N5
CONECT      S      2 C30  C36
CONECT      C36    3 S    C35  C31
CONECT      C35    3 C36  C34  H48
CONECT      C34    3 C35  CL   C33
CONECT      CL     1 C34
CONECT      C33    3 C34  C32  H47
CONECT      C32    3 C33  C31  H46
CONECT      C31    3 C36  C32  N5
CONECT      N5     2 C30  C31
CONECT      C4     3 C3   O3   OXT
CONECT      O3     1 C4
CONECT      H9     1 N
CONECT      H      1 C3
CONECT      H44    1 C29
CONECT      H45    1 C29
CONECT      H48    1 C35
CONECT      H47    1 C33
CONECT      H46    1 C32
CONECT      H2     1 N
CONECT      OXT    2 C4   HXT
CONECT      HXT    1 OXT
END   
HET    CZS             25
HETNAM     CZS 3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine
FORMUL      CZS    C10 H9 Cl1 N2 O2 S1

RESIDUE   CZT     63
CONECT      C10    4 O02  C11  C14  H11
CONECT      C13    4 C12  C14  H17  H16
CONECT      C15    3 C17  C09  O03
CONECT      C17    3 C15  C18  H23
CONECT      C20    4 C21  C19  O05  H34
CONECT      C21    4 C20  H32  H33  H31
CONECT      C22    4 N01  C04  H29  H30
CONECT      C01    4 C02  H03  H02  H01
CONECT      C02    4 C01  C03  O05  H04
CONECT      C03    4 C02  N01  H06  H05
CONECT      N01    3 C22  C03  C19
CONECT      C04    4 C22  C05  O04  H28
CONECT      C05    4 C04  O01  H07  H08
CONECT      O01    2 C05  N02
CONECT      N02    2 O01  C06
CONECT      C06    3 N02  C07  H09
CONECT      C07    3 C06  C08  C18
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C15  C08  O02
CONECT      O02    2 C10  C09
CONECT      C11    4 C10  C12  H13  H12
CONECT      C12    4 C13  C11  H14  H15
CONECT      C14    4 C10  C13  H18  H19
CONECT      O03    2 C15  C16
CONECT      C16    4 O03  H20  H21  H22
CONECT      C18    3 C17  C07  H24
CONECT      O04    2 C04  H27
CONECT      C19    4 C20  N01  H25  H26
CONECT      O05    2 C20  C02
CONECT      H11    1 C10
CONECT      H17    1 C13
CONECT      H16    1 C13
CONECT      H23    1 C17
CONECT      H34    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H31    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H03    1 C01
CONECT      H02    1 C01
CONECT      H01    1 C01
CONECT      H04    1 C02
CONECT      H06    1 C03
CONECT      H05    1 C03
CONECT      H28    1 C04
CONECT      H07    1 C05
CONECT      H08    1 C05
CONECT      H09    1 C06
CONECT      H10    1 C08
CONECT      H13    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H24    1 C18
CONECT      H27    1 O04
CONECT      H25    1 C19
CONECT      H26    1 C19
END   
HET    CZT             63
HETNAM     CZT (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)me
HETNAM   2 CZT thylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorphol
HETNAM   3 CZT in-4-yl]propan-2-ol
FORMUL      CZT    C22 H34 N2 O5

RESIDUE   CZU     46
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      C1'    4 C2'  N9   O4'  H2
CONECT      C2'    4 C1'  C3'  O2'  H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C2   C6   H16
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C1'  C8
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    1 PG
CONECT      O2'    2 C2'  H10
CONECT      O2A    2 PA   H11
CONECT      O2B    2 PB   H12
CONECT      O2G    2 PG   H13
CONECT      O3'    2 C3'  H14
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG   H15
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      H1     1 C2
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C8
CONECT      H10    1 O2'
xxCONECT      H11    1 O2A
xxCONECT      H12    1 O2B
xxCONECT      H13    1 O2G
CONECT      H14    1 O3'
xxCONECT      H15    1 O3G
CONECT      H16    1 N1
END   
HET    CZU             46
HETSYN     CZU Inosine-5'-triphosphate
HETNAM     CZU [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxid
HETNAM   2 CZU anylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl
HETNAM   3 CZU -phosphoryl] phosphono hydrogen phosphate
FORMUL      CZU    C10 H15 N4 O14 P3

RESIDUE   CZV     35
CONECT      C2     3 C3   C1   C14
CONECT      C3     3 C2   N    N2
CONECT      N4     3 C1   N3   H1
CONECT      C5     3 C10  C4   C6
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C10  C8   H3
CONECT      C10    3 C5   C9   H4
CONECT      C11    4 C8   F2   F1   F
CONECT      C12    4 C13  C4   H5   H6
CONECT      C13    4 C12  C4   H7   H8
CONECT      CL     1 C
CONECT      C      3 CL   N1   N
CONECT      N1     2 C    C1
CONECT      C1     3 C2   N4   N1
CONECT      N3     2 N4   C14
CONECT      C14    3 C2   N3   H9
CONECT      N      2 C3   C
CONECT      N2     3 C3   C4   H10
CONECT      C4     4 C5   C12  C13  N2
CONECT      C8     3 C7   C9   C11
CONECT      F2     1 C11
CONECT      F1     1 C11
CONECT      F      1 C11
CONECT      C6     3 C5   C7   H11
CONECT      H1     1 N4
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 N2
CONECT      H11    1 C6
END   
HET    CZV             35
HETNAM     CZV 6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1
HETNAM   2 CZV H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      CZV    C15 H11 Cl1 F3 N5

RESIDUE   CZX     31
CONECT      C10    4 C05  H1   H2   H3
CONECT      C13    3 C06  N02  H4
CONECT      C15    3 N01  N02  H5
CONECT      C03    4 C04  C06  C07  H6
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C10  C04  C08
CONECT      C06    3 C13  C03  N01
CONECT      C07    4 C03  H7   H8   H9
CONECT      C08    3 C05  C11  C14
CONECT      C09    3 C04  C12  H10
CONECT      C11    3 C08  C12  H11
CONECT      C12    3 C09  C11  H12
CONECT      C14    4 C08  H13  H14  H15
CONECT      N01    2 C15  C06
CONECT      N02    3 C13  C15  H17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C03
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H17    1 N02
END   
HET    CZX             31
HETNAM     CZX 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
FORMUL      CZX    C13 H16 N2

RESIDUE   CZY     37
CONECT      C2     3 C3   C13  C1
CONECT      C3     3 C2   N    N2
CONECT      N4     3 C1   C14  N3
CONECT      C5     3 C10  C4   C6
CONECT      C7     3 C8   C6   H1
CONECT      C9     3 C10  C8   H2
CONECT      C10    3 C5   C9   H3
CONECT      C11    4 C8   F2   F1   F
CONECT      C12    4 C4   H4   H5   H6
CONECT      C13    3 C2   N3   H7
CONECT      CL     1 C
CONECT      C      3 CL   N1   N
CONECT      N1     2 C    C1
CONECT      C1     3 C2   N4   N1
CONECT      C14    4 N4   H8   H9   H10
CONECT      N3     2 N4   C13
CONECT      N      2 C3   C
CONECT      N2     3 C3   C4   H11
CONECT      C4     4 C5   C12  N2   H12
CONECT      C8     3 C7   C9   C11
CONECT      F2     1 C11
CONECT      F1     1 C11
CONECT      F      1 C11
CONECT      C6     3 C5   C7   H13
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 N2
CONECT      H12    1 C4
CONECT      H13    1 C6
END   
HET    CZY             37
HETNAM     CZY 6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]
HETNAM   2 CZY ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      CZY    C15 H13 Cl1 F3 N5

RESIDUE   CZZ     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   SG  HCB1 HCB2
CONECT      SG     2 CB   AS
CONECT      AS     2 SG   O1
CONECT      O1     2 AS   HO1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CZZ             16
HETNAM     CZZ THIARSAHYDROXY-CYSTEINE
FORMUL      CZZ    C3 H7 As1 N1 O3 S1

RESIDUE   D00     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2''  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C11  H41
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C10    4 C11  H12  H11  H8
CONECT      C11    4 N4   C10  H13  H14
CONECT      OP3    2 P    H9
xxCONECT      H1     1 OP1
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C10
CONECT      H11    1 C10
CONECT      H8     1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
xxCONECT      H9     1 OP3
END   
HET    D00             40
HETNAM     D00 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate)
FORMUL      D00    C11 H18 N3 O7 P1

RESIDUE   D01     48
CONECT      N1     3 C1   C8   HN1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   S1
CONECT      S1     4 C8   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C9   C20
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      N3     3 C10  C11  C19
CONECT      C11    3 N3   O3   C12
CONECT      O3     1 C11
CONECT      C12    3 C11  C13  S2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  S2   C16
CONECT      S2     2 C12  C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N4   H18
CONECT      N4     3 C14  C18  O4
CONECT      O4     1 N4
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 N2   C19 H201 H202
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    D01             48
HETSYN     D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CAR
HETSYN   2 D01 BONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
HETNAM     D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}
HETNAM   2 D01 CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
FORMUL      D01    C20 H17 Cl1 N4 O4 S2

RESIDUE   D02     29
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      NAB    3 SAW HNAB HNAA
CONECT      OAC    1 CAN
CONECT      OAD    1 SAW
CONECT      OAE    1 SAW
CONECT      FAF    1 CAP
CONECT      FAG    1 CAQ
CONECT      FAH    1 CAR
CONECT      FAI    1 CAS
CONECT      CAJ    3 CAO  NAV  HAJ
CONECT      NAK    2 NAL  CAO
CONECT      NAL    2 NAK  NAV
CONECT      OAM    2 CAA  CAN
CONECT      CAN    3 OAC  OAM  CAO
CONECT      CAO    3 CAJ  NAK  CAN
CONECT      CAP    3 FAF  CAR  CAT
CONECT      CAQ    3 FAG  CAS  CAT
CONECT      CAR    3 FAH  CAP  CAU
CONECT      CAS    3 FAI  CAQ  CAU
CONECT      CAT    3 CAP  CAQ  NAV
CONECT      CAU    3 CAR  CAS  SAW
CONECT      NAV    3 CAJ  NAL  CAT
CONECT      SAW    4 NAB  OAD  OAE  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAJ    1 CAJ
END   
HET    D02             29
HETNAM     D02 methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2
HETNAM   2 D02 ,3-triazole-4-carboxylate
FORMUL      D02    C10 H6 F4 N4 O4 S1

RESIDUE   D03     78
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N18
CONECT      C03    3 C02  C05  H1
CONECT      C05    3 C03  C07  H2
CONECT      C07    3 C05  C16  C08
CONECT      C16    3 C07  C14  H3
CONECT      C14    3 C16  C12  H4
CONECT      C12    3 C14  C10  H5
CONECT      C10    3 C12  C08  H6
CONECT      C08    3 C07  C10  H7
CONECT      N18    3 C02  C20  H8
CONECT      C20    4 N18  C22  C36  H9
CONECT      C22    4 C20  C25  H10  H11
CONECT      C25    3 C22  C34  C26
CONECT      C34    3 C25  C32  H12
CONECT      C32    3 C34  C30  H13
CONECT      C30    3 C32  C28  H14
CONECT      C28    3 C30  C26  H15
CONECT      C26    3 C25  C28  H16
CONECT      C36    3 C20  O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36  C40  H17
CONECT      C40    4 N38  C42  C57  H18
CONECT      C42    4 C40  C45  H19  H20
CONECT      C45    4 C42  C47  C54  H21
CONECT      C47    3 C45  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47  C51  H22
CONECT      C51    4 N49  C54  H23  H24
CONECT      C54    4 C45  C51  H25  H26
CONECT      C57    4 C40  O58  C66  H27
CONECT      O58    2 C57  H28
CONECT      C66    3 C57  O67  N68
CONECT      O67    1 C66
CONECT      N68    3 C66  C70  H29
CONECT      C70    4 N68  C73  H30  H31
CONECT      C73    3 C70  C74  C76
CONECT      C74    3 C73  C82  H32
CONECT      C76    3 C73  C78  H33
CONECT      C78    3 C76  C80  H34
CONECT      C80    3 C78  C82  H35
CONECT      C82    3 C74  C80  H36
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C12
CONECT      H6     1 C10
CONECT      H7     1 C08
CONECT      H8     1 N18
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C34
CONECT      H13    1 C32
CONECT      H14    1 C30
CONECT      H15    1 C28
CONECT      H16    1 C26
CONECT      H17    1 N38
CONECT      H18    1 C40
CONECT      H19    1 C42
CONECT      H20    1 C42
CONECT      H21    1 C45
CONECT      H22    1 N49
CONECT      H23    1 C51
CONECT      H24    1 C51
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C57
CONECT      H28    1 O58
CONECT      H29    1 N68
CONECT      H30    1 C70
CONECT      H31    1 C70
CONECT      H32    1 C74
CONECT      H33    1 C76
CONECT      H34    1 C78
CONECT      H35    1 C80
CONECT      H36    1 C82
END   
HET    D03             78
HETNAM     D03 (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-
HETNAM   2 D03 2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
FORMUL      D03    C33 H36 N4 O5

RESIDUE   D04     39
CONECT      NAA    3 SAY HNAA HNAB
CONECT      OAB    1 SAY
CONECT      OAC    1 SAY
CONECT      FAD    1 CAP
CONECT      FAE    1 CAQ
CONECT      FAF    1 CAR
CONECT      FAG    1 CAS
CONECT      CAH    3 CAT  NAX  HAH
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAJ    4 CAI  CAL  HAJ HAJA
CONECT      CAK    4 CAI  CAM  HAK HAKA
CONECT      CAL    4 CAJ  CAW  HAL HALA
CONECT      CAM    4 CAK  CAW  HAM HAMA
CONECT      NAN    2 NAO  CAT
CONECT      NAO    2 NAN  NAX
CONECT      CAP    3 FAD  CAR  CAU
CONECT      CAQ    3 FAE  CAS  CAU
CONECT      CAR    3 FAF  CAP  CAV
CONECT      CAS    3 FAG  CAQ  CAV
CONECT      CAT    3 CAH  NAN  CAW
CONECT      CAU    3 CAP  CAQ  NAX
CONECT      CAV    3 CAR  CAS  SAY
CONECT      CAW    4 CAL  CAM  CAT  HAW
CONECT      NAX    3 CAH  NAO  CAU
CONECT      SAY    4 NAA  OAB  OAC  CAV
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAW    1 CAW
END   
HET    D04             39
HETNAM     D04 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetraflu
HETNAM   2 D04 orobenzenesulfonamide
FORMUL      D04    C14 H14 F4 N4 O2 S1

RESIDUE   D05     45
CONECT      N8     3 C7   C9   HN8
CONECT      C7     3 N8   N6   C20
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   C4   N1
CONECT      C4     3 C5   C9   C3
CONECT      C9     3 N8   C4   O9
CONECT      N1     3 C5   N2   C11
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   C1
CONECT      O9     1 C9
CONECT      C11    3 N1   C16  C12
CONECT      C16    3 C11  C15 CL16
CONECT      C12    3 C11  C13 CL12
CONECT      C15    3 C16  C14  H15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13 CL14
CONECT     CL14    1 C14
CONECT      C1     4 C3   C2   H11  H12
CONECT      C2     4 C1   H21 H22A H23A
CONECT      C20    4 C7   C21 H201 H202
CONECT     CL16    1 C16
CONECT     CL12    1 C12
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O23    2 C23  H23
CONECT      O24    2 C24  H24
CONECT      HN8    1 N8
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    D05             45
HETSYN     D05 DIN-232305
HETNAM     D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENY
HETNAM   2 D05 L)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
FORMUL      D05    C20 H15 Cl3 N4 O3

RESIDUE   D06     53
CONECT      C2     4 C4   C17  N1   H1
CONECT      C4     4 C2   C6   C11  H2
CONECT      C6     4 C4   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C10  N12  H7
CONECT      C11    4 C4   C10  H8   H9
CONECT      C15    4 C16  C14  H10  H11
CONECT      C16    4 C15  N12  H12  H13
CONECT      C17    3 C2   O18  N19
CONECT      C21    3 C20  C22  C26
CONECT      C23    3 C24  C22  H14
CONECT      C24    3 C23  C25  H15
CONECT      C27    4 N19  C26  H16  H17
CONECT      N1     3 C2   H18  H19
CONECT      C10    4 C8   C11  H21  H22
CONECT      N12    3 C8   C16  C13
CONECT      C13    4 N12  C14  H24  H25
CONECT      C14    4 C15  C13  H26  H27
CONECT      O18    1 C17
CONECT      N19    3 C17  C27  C20
CONECT      C20    4 C21  N19  H28  H29
CONECT      C22    3 C21  C23  H30
CONECT      C25    3 C24  C26  H31
CONECT      C26    3 C21  C27  C25
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 N1
CONECT      H19    1 N1
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C22
CONECT      H31    1 C25
END   
HET    D06             53
HETNAM     D06 (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S
HETNAM   2 D06 )-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
FORMUL      D06    C20 H29 N3 O

RESIDUE   D07     21
CONECT      C2     4 N    H1   H2   H3
CONECT      C3     3 C    N1   H4
CONECT      N4     3 C5   C6   H5
CONECT      C5     3 N4   N3   C
CONECT      CL     1 C4
CONECT      C4     3 CL   N2   N3
CONECT      N2     2 C4   C1
CONECT      C1     3 N2   C    N
CONECT      N3     2 C5   C4
CONECT      C6     4 N4   H6   H7   H8
CONECT      C      3 C3   C5   C1
CONECT      N1     2 C3   N
CONECT      N      3 C2   C1   N1
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
END   
HET    D07             21
HETNAM     D07 6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-ami
HETNAM   2 D07 ne
FORMUL      D07    C7 H8 Cl1 N5

RESIDUE   D08     59
CONECT      C10    3 C13  C09  C11
CONECT      C13    3 C10  C14  N02
CONECT      C15    4 C14  C16  O04  H30
CONECT      C17    3 C16  O03  N01
CONECT      C20    4 C19  O05  H25  H24
CONECT      C21    4 C18  O06  H27  H26
CONECT      C01    4 O01  H01  H02  H03
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  O02  C09
CONECT      O02    2 C03  C04
CONECT      C04    4 O02  C05  C08  H04
CONECT      C05    4 C04  C06  H05  H06
CONECT      C06    4 C05  C07  H08  H07
CONECT      C07    4 C06  C08  H10  H09
CONECT      C08    4 C04  C07  H12  H11
CONECT      C09    3 C10  C03  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C02  C11  H15
CONECT      C14    4 C13  C15  H18  H19
CONECT      C16    4 C15  C17  H17  H16
CONECT      O03    1 C17
CONECT      N01    3 C17  C18  C19
CONECT      O04    2 C15  N02
CONECT      N02    2 C13  O04
CONECT      C18    4 C21  N01  H22  H23
CONECT      C19    4 C20  N01  H21  H20
CONECT      O05    2 C20  H28
CONECT      O06    2 C21  H29
CONECT      H30    1 C15
CONECT      H25    1 C20
CONECT      H24    1 C20
CONECT      H27    1 C21
CONECT      H26    1 C21
CONECT      H01    1 C01
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C05
CONECT      H08    1 C06
CONECT      H07    1 C06
CONECT      H10    1 C07
CONECT      H09    1 C07
CONECT      H12    1 C08
CONECT      H11    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H17    1 C16
CONECT      H16    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H21    1 C19
CONECT      H20    1 C19
CONECT      H28    1 O05
CONECT      H29    1 O06
END   
HET    D08             59
HETNAM     D08 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-di
HETNAM   2 D08 hydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)eth
HETNAM   3 D08 anamide
FORMUL      D08    C21 H30 N2 O6

RESIDUE   D09     38
CONECT      C'1    3 C'2  C'6  C11
CONECT      C'2    3 C'1  C'3  O13
CONECT      C'3    3 C'2  C'4  H'3
CONECT      C'4    3 C'3  C'5  H'4
CONECT      C'5    3 C'4  C'6  H'5
CONECT      C'6    3 C'1  C'5  H'6
CONECT      N1'    2 C2'  C8'
CONECT      C10    4 C11  H10 H10A H10B
CONECT      C11    3 C'1  C10  C9'
CONECT      C13    4 O13  H13 H13A H13B
CONECT      O13    2 C'2  C13
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C5'    3 C4'  C6'  C8'
CONECT      C6'    3 C5'  C7'  C9'
CONECT      C7'    3 C6'  O8'  H7'
CONECT      C8'    3 N1'  C5'  O8'
CONECT      O8'    2 C7'  C8'
CONECT      C9'    3 C11  C6'  H9'
CONECT      H'3    1 C'3
CONECT      H'4    1 C'4
CONECT      H'5    1 C'5
CONECT      H'6    1 C'6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H7'    1 C7'
CONECT      H9'    1 C9'
END   
HET    D09             38
HETNAM     D09 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py
HETNAM   2 D09 rimidine-2,4-diamine
FORMUL      D09    C16 H16 N4 O2

RESIDUE   D0A     37
CONECT      C13    3 C12  C14  H32
CONECT      C17    3 C16  C12  F18
CONECT      C16    3 C17  N15  H34
CONECT      C19    3 C20  C11  H35
CONECT      C20    3 C19  C21  H36
CONECT      C21    3 C20  C22  H37
CONECT      C22    3 C21  C24  N23
CONECT      C24    4 C22  F25  F26  F27
CONECT      C11    3 C19  C4   N23
CONECT      C12    3 C13  C17  N10
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 C11  N3   N5
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N10
CONECT      C7     3 C1   C8   H28
CONECT      C8     3 C7   N9   H29
CONECT      N9     3 C2   C8   H30
CONECT      N10    3 C12  C6   H31
CONECT      C14    3 C13  N15  H33
CONECT      N15    2 C16  C14
CONECT      F18    1 C17
CONECT      N23    2 C22  C11
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      H32    1 C13
CONECT      H34    1 C16
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H28    1 C7
CONECT      H29    1 C8
CONECT      H30    1 N9
CONECT      H31    1 N10
CONECT      H33    1 C14
END   
HET    D0A             37
HETNAM     D0A N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-
HETNAM   2 D0A 2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      D0A    C17 H10 F4 N6

RESIDUE   D0B     64
CONECT      C10    3 C13  C09  C11
CONECT      C13    3 C10  C22  N01
CONECT      C15    4 C14  C16  H01  H19
CONECT      C17    4 N03  C18  H20  H21
CONECT      C20    4 N03  C19  H25  H24
CONECT      C21    3 C22  N02  H26
CONECT      C22    3 C13  C21  H27
CONECT      C24    4 C19  H30  H28  H29
CONECT      C01    4 O01  H02  H03  H04
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  O02  C09
CONECT      O02    2 C03  C04
CONECT      C04    4 O02  C05  C08  H05
CONECT      C05    4 C04  C06  H07  H06
CONECT      C06    4 C05  C07  H08  H09
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C04  C07  H12  H13
CONECT      C09    3 C10  C03  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C02  C11  H16
CONECT      N01    2 C13  N02
CONECT      N02    3 C21  N01  C14
CONECT      C14    4 C15  N02  H17  H18
CONECT      C16    3 C15  N03  O04
CONECT      N03    3 C17  C20  C16
CONECT      C18    4 C17  O03  C23  H22
CONECT      O03    2 C18  C19
CONECT      C19    4 C20  C24  O03  H23
CONECT      O04    1 C16
CONECT      C23    4 C18  H32  H33  H31
CONECT      H01    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H25    1 C20
CONECT      H24    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H30    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H04    1 C01
CONECT      H05    1 C04
CONECT      H07    1 C05
CONECT      H06    1 C05
CONECT      H08    1 C06
CONECT      H09    1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H31    1 C23
END   
HET    D0B             64
HETNAM     D0B 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1
HETNAM   2 D0B -[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
FORMUL      D0B    C24 H33 N3 O4

RESIDUE   D0C     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CL
CONECT      CL     1 CZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    D0C             23
HETNAM     D0C 4-chloro-D-phenylalanine
FORMUL      D0C    C9 H10 Cl1 N1 O2

RESIDUE   D0E     58
CONECT      C10    3 C13  C09  C11
CONECT      C13    3 C10  C22  N01
CONECT      C15    4 C14  C16  H19  H01
CONECT      C17    4 N03  C18  H21  H20
CONECT      C20    4 N03  C19  H26  H27
CONECT      C21    3 C22  N02  H28
CONECT      C22    3 C13  C21  H29
CONECT      C01    4 O01  H02  H03  H04
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  O02  C09
CONECT      O02    2 C03  C04
CONECT      C04    4 O02  C05  C08  H05
CONECT      C05    4 C04  C06  H06  H07
CONECT      C06    4 C05  C07  H08  H09
CONECT      C07    4 C06  C08  H11  H10
CONECT      C08    4 C04  C07  H13  H12
CONECT      C09    3 C10  C03  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C02  C11  H16
CONECT      N01    2 C13  N02
CONECT      N02    3 C21  N01  C14
CONECT      C14    4 C15  N02  H18  H17
CONECT      C16    3 C15  N03  O04
CONECT      N03    3 C17  C20  C16
CONECT      C18    4 C17  O03  H22  H23
CONECT      O03    2 C18  C19
CONECT      C19    4 C20  O03  H24  H25
CONECT      O04    1 C16
CONECT      H19    1 C15
CONECT      H01    1 C15
CONECT      H21    1 C17
CONECT      H20    1 C17
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H02    1 C01
CONECT      H03    1 C01
CONECT      H04    1 C01
CONECT      H05    1 C04
CONECT      H06    1 C05
CONECT      H07    1 C05
CONECT      H08    1 C06
CONECT      H09    1 C06
CONECT      H11    1 C07
CONECT      H10    1 C07
CONECT      H13    1 C08
CONECT      H12    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H18    1 C14
CONECT      H17    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
END   
HET    D0E             58
HETNAM     D0E 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1
HETNAM   2 D0E -morpholin-4-yl-propan-1-one
FORMUL      D0E    C22 H29 N3 O4

RESIDUE   D0F     61
CONECT      O22    1 C20
CONECT      C20    3 O22  C21  N19
CONECT      C21    4 C20  C23  H1   H2
CONECT      C23    4 C21  C24  H3   H4
CONECT      C24    4 C23  C29  C25  H5
CONECT      C29    4 C24  C28  H6   H7
CONECT      C28    4 C29  C27  H8   H9
CONECT      C27    4 C28  C26  H10  H11
CONECT      C26    4 C27  C25  H12  H13
CONECT      C25    4 C24  C26  H14  H15
CONECT      N19    3 C20  C18  C14
CONECT      C18    4 N19  C17  H16  H17
CONECT      C17    4 C18  C16  H18  H19
CONECT      C16    4 C17  C14  H20  H21
CONECT      C14    4 N19  C16  C13  H22
CONECT      C13    3 C14  O15  N5
CONECT      O15    1 C13
CONECT      N5     3 C13  C1   H23
CONECT      C1     4 N5   C2   C6   H24
CONECT      C2     3 C1   O4   O3
CONECT      O4     2 C2   H25
CONECT      O3     1 C2
CONECT      C6     4 C1   C7   H26  H27
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H28
CONECT      C11    3 C12  C10  H29
CONECT      C10    3 C11  C9   H30
CONECT      C9     3 C10  C8   H31
CONECT      C8     3 C7   C9   H32
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C24
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C14
CONECT      H23    1 N5
CONECT      H24    1 C1
CONECT      H25    1 O4
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C12
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C9
CONECT      H32    1 C8
END   
HET    D0F             61
HETSYN     D0F N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine
HETNAM     D0F (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]
HETNAM   2 D0F carbonylamino]-3-phenyl-propanoic acid
FORMUL      D0F    C23 H32 N2 O4

RESIDUE   D0G     53
CONECT      C15    4 C01  C16  H1   H2
CONECT      C01    4 C15  C02  H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  C04  H7   H8
CONECT      C04    4 C03  C05  H9   H10
CONECT      C05    4 C04  C06  H11  H12
CONECT      C06    4 C05  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  C09  H17  H18
CONECT      C09    4 C08  C10  H19  H20
CONECT      C10    4 C09  C11  H21  H22
CONECT      C11    4 C10  C12  C13  H23
CONECT      C12    4 C11  C14  H24  H25
CONECT      C13    4 C11  H26  H27  H28
CONECT      C14    4 C12  H29  H30  H31
CONECT      C16    4 C15  C17  H32  H33
CONECT      C17    3 C16  O01  O02
CONECT      O01    1 C17
CONECT      O02    2 C17  H34
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 O02
END   
HET    D0G             53
HETNAM     D0G (14S)-14-methylhexadecanoic acid
FORMUL      D0G    C17 H34 O2

RESIDUE   D0H     55
CONECT      CBD    4 CAZ  H1   H2   H3
CONECT      CAZ    3 CBD  CAY  CBA
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CBA    3 CAZ  CBB  H5
CONECT      CBB    3 CBA  CBC  H6
CONECT      CBC    3 CBB  CAX  H7
CONECT      CAX    3 CAY  CBC  NAK
CONECT      NAK    3 CAX  CAJ  H8
CONECT      CAJ    3 NAK  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H9
CONECT      CAH    3 CAI  NAL  NAG
CONECT      NAL    3 CAH  CAM  H10
CONECT      CAM    3 NAL  OAO  NAN
CONECT      OAO    1 CAM
CONECT      NAN    3 CAM  CAP  H11
CONECT      CAP    4 NAN  CAQ  H12  H13
CONECT      CAQ    4 CAP  H14  H15  H16
CONECT      NAG    2 CAH  CAF
CONECT      CAF    3 NAG  CAE  H17
CONECT      CAE    3 CAJ  CAF  CAC
CONECT      CAC    3 CAE  OAD  NAB
CONECT      OAD    1 CAC
CONECT      NAB    3 CAC  CAA  H18
CONECT      CAA    3 NAB  CAV  CAR
CONECT      CAV    3 CAA  CAU  H19
CONECT      CAU    3 CAV  CAW  CAT
CONECT      CAW    4 CAU  H20  H21  H22
CONECT      CAT    3 CAU  CAS  H23
CONECT      CAS    3 CAT  CAR  H24
CONECT      CAR    3 CAA  CAS  H25
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAY
CONECT      H5     1 CBA
CONECT      H6     1 CBB
CONECT      H7     1 CBC
CONECT      H8     1 NAK
CONECT      H9     1 CAI
CONECT      H10    1 NAL
CONECT      H11    1 NAN
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAF
CONECT      H18    1 NAB
CONECT      H19    1 CAV
CONECT      H20    1 CAW
CONECT      H21    1 CAW
CONECT      H22    1 CAW
CONECT      H23    1 CAT
CONECT      H24    1 CAS
CONECT      H25    1 CAR
END   
HET    D0H             55
HETNAM     D0H 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-met
HETNAM   2 D0H hylphenyl)amino]pyridine-3-carboxamide
FORMUL      D0H    C23 H25 N5 O2

RESIDUE   D0I     41
CONECT      N      3 C10  C17  C9
CONECT      C      4 O    C1   H2   H3
CONECT      O      2 C    H4
CONECT      C1     4 C    C17  C2   C8
CONECT      C10    4 N    C11  H5   H6
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      C17    4 N    C1   H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C5   C7   H17
CONECT      C7     3 C2   C6   H18
CONECT      C8     4 C1   C9   H19  H20
CONECT      C9     4 N    C8   H21  H22
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 O
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
END   
HET    D0I             41
HETNAM     D0I [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]metha
HETNAM   2 D0I nol
FORMUL      D0I    C18 H21 N O

RESIDUE   D0J     64
CONECT      C0A    4 CLA  N1A  H1   H2
CONECT      C1A    4 C2A  N1A  H3   H4
CONECT      C2A    4 C1A  C3A  O2A  H5
CONECT      C3A    4 C2A  C4A  O3A  H6
CONECT      C4A    4 C3A  C5A  O4A  H7
CONECT      C5A    4 C4A  C6A  N1A  H8
CONECT      C6A    4 C5A  O6A  H9   H10
CONECT      CAA    4 OLA  H11  H12  H13
CONECT      CBA    4 CCA  OLA  H14  H15
CONECT      CCA    3 CBA  CDA  NXA
CONECT      CDA    3 CCA  NZA  H16
CONECT      CEA    4 CFA  NZA  H17  H18
CONECT      CFA    4 CEA  CGA  H19  H20
CONECT      CGA    4 CFA  CHA  H21  H22
CONECT      CHA    4 CGA  CIA  H23  H24
CONECT      CIA    4 CHA  CJA  H25  H26
CONECT      CJA    4 CIA  CKA  H27  H28
CONECT      CKA    4 CJA  CLA  H29  H30
CONECT      CLA    4 C0A  CKA  H31  H32
CONECT      N1A    3 C0A  C1A  C5A
CONECT      NXA    2 CCA  NYA
CONECT      NYA    2 NXA  NZA
CONECT      NZA    3 CDA  CEA  NYA
CONECT      O2A    2 C2A  H34
CONECT      O3A    2 C3A  H35
CONECT      O4A    2 C4A  H36
CONECT      OLA    2 CAA  CBA
CONECT      O6A    2 C6A  H37
CONECT      H1     1 C0A
CONECT      H2     1 C0A
CONECT      H3     1 C1A
CONECT      H4     1 C1A
CONECT      H5     1 C2A
CONECT      H6     1 C3A
CONECT      H7     1 C4A
CONECT      H8     1 C5A
CONECT      H9     1 C6A
CONECT      H10    1 C6A
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CDA
CONECT      H17    1 CEA
CONECT      H18    1 CEA
CONECT      H19    1 CFA
CONECT      H20    1 CFA
CONECT      H21    1 CGA
CONECT      H22    1 CGA
CONECT      H23    1 CHA
CONECT      H24    1 CHA
CONECT      H25    1 CIA
CONECT      H26    1 CIA
CONECT      H27    1 CJA
CONECT      H28    1 CJA
CONECT      H29    1 CKA
CONECT      H30    1 CKA
CONECT      H31    1 CLA
CONECT      H32    1 CLA
CONECT      H34    1 O2A
CONECT      H35    1 O3A
CONECT      H36    1 O4A
CONECT      H37    1 O6A
END   
HET    D0J             64
HETNAM     D0J (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)
HETNAM   2 D0J -1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
FORMUL      D0J    C19 H36 N4 O5

RESIDUE   D0K     52
CONECT      CBD    4 OBC  H1   H2   H3
CONECT      OBC    2 CBD  CAZ
CONECT      CAZ    3 OBC  CBA  CAY
CONECT      CBA    3 CAZ  CBB  H4
CONECT      CBB    3 CBA  CAW  H5
CONECT      CAY    3 CAZ  CAX  H6
CONECT      CAX    3 CAY  CAW  H7
CONECT      CAW    3 CBB  CAX  NAK
CONECT      NAK    3 CAW  CAJ  H8
CONECT      CAJ    3 NAK  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H9
CONECT      CAH    3 CAI  NAL  NAG
CONECT      NAL    3 CAH  CAM  H10
CONECT      CAM    3 NAL  OAO  NAN
CONECT      OAO    1 CAM
CONECT      NAN    3 CAM  CAP  H11
CONECT      CAP    4 NAN  CAQ  H12  H13
CONECT      CAQ    4 CAP  H14  H15  H16
CONECT      NAG    2 CAH  CAF
CONECT      CAF    3 NAG  CAE  H17
CONECT      CAE    3 CAJ  CAF  CAC
CONECT      CAC    3 CAE  OAD  NAB
CONECT      OAD    1 CAC
CONECT      NAB    3 CAC  CAA  H18
CONECT      CAA    3 NAB  CAR  CAV
CONECT      CAR    3 CAA  CAS  H19
CONECT      CAS    3 CAR  CAT  H20
CONECT      CAT    3 CAS  NAU  H21
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 CAA  NAU  H22
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CBA
CONECT      H5     1 CBB
CONECT      H6     1 CAY
CONECT      H7     1 CAX
CONECT      H8     1 NAK
CONECT      H9     1 CAI
CONECT      H10    1 NAL
CONECT      H11    1 NAN
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAF
CONECT      H18    1 NAB
CONECT      H19    1 CAR
CONECT      H20    1 CAS
CONECT      H21    1 CAT
CONECT      H22    1 CAV
END   
HET    D0K             52
HETNAM     D0K 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}
HETNAM   2 D0K -pyridin-3-yl-pyridine-3-carboxamide
FORMUL      D0K    C21 H22 N6 O3

RESIDUE   D0L     58
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C7   C3
CONECT      C15    4 N2   C16  H2   H3
CONECT      C14    4 C13  N2   H4   H5
CONECT      C7     4 C2   C8   H6   H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C10    3 C11  O3   N1
CONECT      C3     3 C2   C4   H10
CONECT      C13    4 C14  C12  H11  H12
CONECT      C11    4 C12  C10  N2   H13
CONECT      C6     3 C1   C5   H14
CONECT      C8     4 C7   C9   N1   H15
CONECT      C5     3 C6   C4   H16
CONECT      C9     3 C8   O2   O1
CONECT      C4     3 C3   C5   H17
CONECT      O2     1 C9
CONECT      O3     1 C10
CONECT      O1     2 C9   H18
CONECT      N2     3 C15  C14  C11
CONECT      C16    4 C15  C17  H20  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C18  C20  H26  H27
CONECT      C20    4 C19  C21  H28  H29
CONECT      C21    4 C20  H30  H31  H32
CONECT      N1     3 C10  C8   H33
CONECT      H1     1 C1
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C3
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C11
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 O1
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 N1
END   
HET    D0L             58
HETNAM     D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-
HETNAM   2 D0L phenyl-propanoic acid
FORMUL      D0L    C21 H32 N2 O3

RESIDUE   D0M     19
CONECT      N1     3 C1   H1   H13
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     4 C1   C5   H8   H9
CONECT      C5     4 C4   H10  H11  H12
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N1
END   
HET    D0M             19
HETNAM     D0M pentan-3-amine
FORMUL      D0M    C5 H13 N1

RESIDUE   D0N     44
CONECT      F3'    1 C3'
CONECT      C3'    4 F3'  C2'  C4'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2
CONECT      O2'    2 C2'  H3
CONECT      C1'    4 C2'  O1'  O5'  H4
CONECT      O1'    2 C1'  H5
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H6
CONECT      C6'    4 C5'  O6'  H7   H8
CONECT      O6'    2 C6'  H9
CONECT      C4'    4 C3'  C5'  O1   H10
CONECT      O1     2 C4'  C1
CONECT      C1     4 O1   C2   O5   H11
CONECT      C2     4 C1   C3   O2   H12
CONECT      C3     4 C2   C4   O3   H20
CONECT      C4     4 C3   C5   O4   H18
CONECT      C5     4 C4   C6   O5   H14
CONECT      C6     4 C5   O6   H15  H16
CONECT      O2     2 C2   H13
CONECT      O3     2 C3   H21
CONECT      O4     2 C4   H19
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H17
CONECT      H1     1 C3'
CONECT      H2     1 C2'
CONECT      H3     1 O2'
CONECT      H4     1 C1'
CONECT      H5     1 O1'
CONECT      H6     1 C5'
CONECT      H7     1 C6'
CONECT      H8     1 C6'
CONECT      H9     1 O6'
CONECT      H10    1 C4'
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H20    1 C3
CONECT      H18    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H13    1 O2
CONECT      H21    1 O3
CONECT      H19    1 O4
CONECT      H17    1 O6
END   
HET    D0N             44
HETNAM     D0N (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5
HETNAM   2 D0N ~{S},6~{S})-4-fluoranyl-2-(hydroxymethyl)-5,6-bis(oxida
HETNAM   3 D0N nyl)oxan-  3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
FORMUL      D0N    C12 H21 F1 O10

RESIDUE   D0O     73
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   O1   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C10  H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C14  H13
CONECT      C9     4 C8   C10  C11  H14
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 C13  C16  C20  H24
CONECT      C18    4 C13  H25  H26  H27
CONECT      C19    4 C10  H28  H29  H30
CONECT      C20    4 C17  C21  C22  H31
CONECT      C21    4 C20  H32  H33  H34
CONECT      C22    4 C20  C23  H35  H36
CONECT      C23    4 C22  C24  H37  H38
CONECT      C24    3 C23  O4A  O4
CONECT      C25    4 S    H39  H40  H41
CONECT      O4A    1 C24
CONECT      O4     2 C24  H42
CONECT      O1     2 C3   S
CONECT      S      4 C25  O1   OP2  OP1
CONECT      OP2    1 S
CONECT      OP1    1 S
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 O4
END   
HET    D0O             73
HETNAM     D0O (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S
HETNAM   2 D0O },17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,
HETNAM   3 D0O 7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta
HETNAM   4 D0O [a]phenanthren-17-yl]pentanoic acid
FORMUL      D0O    C25 H42 O5 S1

RESIDUE   D0P     31
CONECT      C10    3 C09  C12  F11
CONECT      C13    3 C06  C12 H131
CONECT      C15    3 C02  C14  N16
CONECT      C17    3 C18  N16  O20
CONECT      C02    3 C15  C03  O01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C14
CONECT      C06    3 C13  C05  C07
CONECT      C07    3 C06  C09  F08
CONECT      C09    3 C10  C07 H091
CONECT      C12    3 C10  C13 H121
CONECT      C14    3 C15  C05 H141
CONECT      C18    4 C17  S19 H182 H181
CONECT      F08    1 C07
CONECT      F11    1 C10
CONECT      N16    3 C15  C17 H161
CONECT      O01    2 C02 H011
CONECT      O20    1 C17
CONECT      S19    2 C18  H1
CONECT     H131    1 C13
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H161    1 N16
CONECT     H011    1 O01
CONECT      H1     1 S19
END   
HET    D0P             31
HETNAM     D0P N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulf
HETNAM   2 D0P anylacetamide
FORMUL      D0P    C14 H11 F2 N1 O2 S1

RESIDUE   D0Q     30
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H61
CONECT      C11    4 C10  C12  N2  H111
CONECT      C7     3 C6   C2   H71
CONECT      C8     3 C9   N1   H81
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C11  C9  H102 H101
CONECT      C12    3 C11  O1   O2
CONECT      N1     3 C5   C8   H1
CONECT      N2     3 C11  H2   H21
CONECT      C3     3 C4   C2   H31
CONECT      C1     4 C2   H11  H13  H12
CONECT      C2     3 C7   C3   C1
CONECT      O1     1 C12
CONECT      O2     2 C12  H3
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H21    1 N2
CONECT      H31    1 C3
CONECT      H11    1 C1
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H3     1 O2
END   
HET    D0Q             30
HETNAM     D0Q 5-methyl-L-tryptophan
FORMUL      D0Q    C12 H14 N2 O2

RESIDUE   D0R     86
CONECT      C21    3 N74  O76  N20
CONECT      N74    3 C21  C75  C95
CONECT      C75    4 N74  C77  H75 H75A
CONECT      O76    1 C21
CONECT      C77    3 C75  C80  N83
CONECT      C80    3 C77  S81  H80
CONECT      S81    2 C80  C82
CONECT      C82    3 S81  N83  C85
CONECT      N83    2 C77  C82
CONECT      C85    4 C82  C86  C90  H85
CONECT      C86    4 C85  H86 H86A H86B
CONECT      C90    4 C85  H90 H90A H90B
CONECT      C95    4 N74  H95 H95A H95B
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C18  C62  H19
CONECT      C18    3 C19  O61  N58
CONECT      O61    1 C18
CONECT      C62    4 C19  C64  C68  H62
CONECT      C64    4 C62  H64 H64A H64B
CONECT      C68    4 C62  H68 H68A H68B
CONECT      N11    3 C12 HN11 HN1A
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    4 C12  C14  O41  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C44  N58  H15
CONECT      C26    4 C12  C28  H26 H26A
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O41    2 C13 HO41
CONECT      C44    4 C15  C45  H44 H44A
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C45  C51  H52
CONECT      N58    3 C18  C15 HN58
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT      H80    1 C80
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT     H86A    1 C86
CONECT     H86B    1 C86
CONECT      H90    1 C90
CONECT     H90A    1 C90
CONECT     H90B    1 C90
CONECT      H95    1 C95
CONECT     H95A    1 C95
CONECT     H95B    1 C95
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HO41    1 O41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     HN58    1 N58
CONECT     HN1A    1 N11
END   
HET    D0R             86
HETSYN     D0R desthiazolylmethyloxycarbonyl ritonavir
HETNAM     D0R N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]
HETNAM   2 D0R -N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}
HETNAM   3 D0R carbamoyl)-L-valinamide
FORMUL      D0R    C32 H45 N5 O3 S1

RESIDUE   D0S     67
CONECT      C10    3 C24  C02  S27
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  N32
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  N19  O18
CONECT      C20    4 C21  N19  H1   H2
CONECT      C21    4 C20  C23  N22  H3
CONECT      C24    3 C10  C25  H4
CONECT      C26    3 C25  S27  H5
CONECT      C28    4 C31  N22  H6   H7
CONECT      C01    3 C02  C06  H8
CONECT      C02    3 C10  C01  N03
CONECT      C04    3 C07  N03  N05
CONECT      C06    3 C01  N05  H9
CONECT      C07    3 C04  C08  C11
CONECT      C08    3 C07  N09  H10
CONECT      C11    3 N12  C07  C16
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  C11  H12
CONECT      C23    4 C21  H13  H14  H15
CONECT      C25    3 C24  C26  H16
CONECT      C29    4 C30  N22  H17  H18
CONECT      C30    4 C29  H19  H20  H21
CONECT      C31    4 C28  H22  H23  H24
CONECT      C33    4 C34  N32  H25  H26
CONECT      C34    4 C33  C35  O36  H27
CONECT      C35    4 C34  N32  H28  H29
CONECT      N03    2 C02  C04
CONECT      N05    3 C04  C06  N09
CONECT      N09    2 C08  N05
CONECT      N19    3 C17  C20  H30
CONECT      N22    3 C21  C28  C29
CONECT      N32    3 C13  C33  C35
CONECT      O18    1 C17
CONECT      O36    2 C34  H32
CONECT      S27    2 C10  C26
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C01
CONECT      H9     1 C06
CONECT      H10    1 C08
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 N19
CONECT      H32    1 O36
END   
HET    D0S             67
HETNAM     D0S N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-
HETNAM   2 D0S yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]p
HETNAM   3 D0S yridine-4-carboxamide
FORMUL      D0S    C26 H31 N7 O2 S1

RESIDUE   D0T     68
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C13
CONECT      C8     3 C10  C12  C14
CONECT      C9     3 C4   C7   C24
CONECT      C10    3 C5   C8   C25
CONECT      C11    3 C6   C12  O7
CONECT      C12    3 C8   C11  O6
CONECT      C13    3 C7   N1   O3
CONECT      C14    3 C8   O1   O4
CONECT      C15    3 C27  O2   O5
CONECT      C16    3 C17  C18  H7
CONECT      C17    3 C16  C19  H8
CONECT      C18    3 C16  C20  H9
CONECT      C19    3 C17  C22  H10
CONECT      C20    3 C18  C22  H11
CONECT      C21    4 C23  O6   H12  H13
CONECT      C22    3 C19  C20  C28
CONECT      C23    4 C21  C29  O7   H14
CONECT      C24    4 C9   N2   H15  H16
CONECT      C25    4 C10  N2   H17  H18
CONECT      C26    4 N2   H19  H20  H21
CONECT      C27    4 C15  C29  H22  H23
CONECT      C28    4 C22  N1   H24  H25
CONECT      C29    4 C23  C27  H26  H27
CONECT      N1     3 C13  C28  H28
CONECT      N2     3 C24  C25  C26
CONECT      O1     1 C14
CONECT      O2     2 C15  H30
CONECT      O3     1 C13
CONECT      O4     2 C14  H31
CONECT      O5     1 C15
CONECT      O6     2 C12  C21
CONECT      O7     2 C11  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 N1
CONECT      H30    1 O2
CONECT      H31    1 O4
END   
HET    D0T             68
HETNAM     D0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylm
HETNAM   2 D0T ethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro
HETNAM   3 D0T -1,4-benzodioxine-5-carboxylic acid
FORMUL      D0T    C29 H30 N2 O7

RESIDUE   D0U     18
CONECT      O2     2 C7   H1
CONECT      C7     3 O2   O1   C3
CONECT      O1     1 C7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   S1   C5
CONECT      S1     2 C4   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   N1   C1
CONECT      N1     3 C6   H5   H6
CONECT      C1     3 C2   C6   H7
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 S1
CONECT      H4     1 C5
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 C1
END   
HET    D0U             18
HETNAM     D0U 4-azanyl-2-sulfanyl-benzoic acid
FORMUL      D0U    C7 H7 N1 O2 S1

RESIDUE   D0V     54
CONECT      C4     3 C13  C2   S5
CONECT      C6     3 C7   C12  S5
CONECT      C11    3 C10  C12  H1
CONECT      C7     3 C6   C9   CL8
CONECT      C9     3 C7   C10  H2
CONECT      C10    3 C11  C9   H3
CONECT      C12    3 C6   C11  H4
CONECT      C13    3 C4   N14  O35
CONECT      C3     4 C2   C15  H5   H6
CONECT      O1     2 C2   H7
CONECT      C2     3 C4   C3   O1
CONECT      S5     2 C4   C6
CONECT      CL8    1 C7
CONECT      N14    3 C13  C15  H8
CONECT      C15    4 C3   N14  C16  C21
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  S18  H9
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  C20  H10
CONECT      C20    3 C16  C19  H11
CONECT      C21    3 C15  N22  C34
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  C32
CONECT      N24    3 C23  C25  H12
CONECT      C25    3 N24  C26  C31
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  F29  C30
CONECT      F29    1 C28
CONECT      C30    3 C28  C31  H15
CONECT      C31    3 C25  C30  H16
CONECT      C32    3 C23  C33  H17
CONECT      C33    3 C32  C34  H18
CONECT      C34    3 C21  C33  H19
CONECT      O35    1 C13
CONECT      H1     1 C11
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O1
CONECT      H8     1 N14
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 N24
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C34
END   
HET    D0V             54
HETNAM     D0V (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)a
HETNAM   2 D0V mino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipy
HETNAM   3 D0V ridin]-6(1H)-one
FORMUL      D0V    C26 H19 Cl1 F1 N3 O2 S2

RESIDUE   D0W     71
CONECT      C10    3 N12  C05  O11
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14 H131 H132
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 C16  C18 H172 H171
CONECT      C20    4 C16  C19 H202 H201
CONECT      C21    3 C16  N23  O22
CONECT      C24    4 C25  C33  N23 H241
CONECT      C26    3 C25  C27  C31
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  N04  O03
CONECT      C05    4 C10  C06  N04 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  O08  O09
CONECT      C14    4 C13  C15  C36 H141
CONECT      C16    4 C15  C17  C20  C21
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C20  C18 H192 H191
CONECT      C25    4 C24  C26 H252 H251
CONECT      C27    3 C26  C28 H271
CONECT      C29    3 C28  C30  O32
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C26  C30 H311
CONECT      C33    3 C24  O34  O35
CONECT      C36    3 C14  O37  O38
CONECT      N04    3 C02  C05 H041
CONECT      N23    3 C21  C24 H231
CONECT      O03    1 C02
CONECT      O08    2 C07  H1
CONECT      O09    1 C07
CONECT      O11    1 C10
CONECT      O22    1 C21
CONECT      O32    2 C29 H321
CONECT      O34    2 C33  H2
CONECT      O35    1 C33
CONECT      O37    2 C36  H3
CONECT      O38    1 C36
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H041    1 N04
CONECT     H231    1 N23
CONECT      H1     1 O08
CONECT     H321    1 O32
CONECT      H2     1 O34
CONECT      H3     1 O37
END   
HET    D0W             71
HETNAM     D0W Sampatrilat-Asp
FORMUL      D0W    C25 H33 N3 O10

RESIDUE   D0X     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C10  RU
CONECT      C3     3 C2   C4   RU
CONECT      C4     3 C3   C5   RU
CONECT      C5     4 C4   C6   C9   RU
CONECT      C6     4 C5   C7   H6   C8
CONECT      C7     4 C6   H8   H9   H10
CONECT      N1     3 C16  C17  C19
CONECT      C9     3 C5   C10  RU
CONECT      N2     3 C20  C21  C19
CONECT      C10    3 C2   C9   RU
CONECT      C16    4 N1   P1   H15  H16
CONECT      C17    4 N1   N3   H17  H18
CONECT      C18    4 N3   P1   H19  H20
CONECT      N3     3 C17  C18  C21
CONECT      P1     4 C16  C18  RU   C20
CONECT      C20    4 N2   P1   H22  H23
CONECT      C21    4 N2   N3   H24  H25
CONECT      C19    4 N1   N2   H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      CL1    1 RU
CONECT      CL2    1 RU
CONECT      C8     4 C6   H4   H5   H7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H7     1 C8
END   
HET    D0X             45
HETNAM     D0X [Ru(eta(6)-p-cymene)Cl-2(pta)
FORMUL      D0X    C16 H22 Cl2 N3 P1 Ru1

RESIDUE   D0Y     54
CONECT      C4     3 C13  C2   S5
CONECT      C6     3 C11  C7   S5
CONECT      C11    3 C6   C10 CL12
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C4   O14  O35
CONECT      C3     4 C2   C15  H5   H6
CONECT      O1     2 C2   H7
CONECT      C2     3 C4   C3   O1
CONECT      S5     2 C4   C6
CONECT     CL12    1 C11
CONECT      O14    2 C13  C15
CONECT      C15    4 C3   O14  C16  C21
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  S18  H8
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  C20  H9
CONECT      C20    3 C16  C19  H10
CONECT      C21    3 C15  C22  C34
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  N24  C32
CONECT      N24    3 C23  C25  H12
CONECT      C25    3 N24  C26  C31
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  F29  C30
CONECT      F29    1 C28
CONECT      C30    3 C28  C31  H15
CONECT      C31    3 C25  C30  H16
CONECT      C32    3 C23  C33  H17
CONECT      C33    3 C32  C34  H18
CONECT      C34    3 C21  C33  H19
CONECT      O35    1 C13
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O1
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 N24
CONECT      H13    1 C26
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C34
END   
HET    D0Y             54
HETNAM     D0Y (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl
HETNAM   2 D0Y )amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-
HETNAM   3 D0Y 2H-pyran-2-one
FORMUL      D0Y    C27 H19 Cl1 F1 N1 O3 S2

RESIDUE   D0Z     80
CONECT      C01    4 S02 H011 H012 H013
CONECT      C06    4 C07  C12  N05 H061
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    4 C09  N11 H101 H102
CONECT      C12    3 C06  N14  O13
CONECT      C15    4 C16  N14 H152 H151
CONECT      C16    4 C15  C17  C38 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C22  C23
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C18  C21 H221 H222
CONECT      C23    3 C18  N25  O24
CONECT      C26    4 C27  C35  N25 H261
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32  O34
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C28  C32 H331
CONECT      C35    3 C26  O36  O37
CONECT      C38    3 C16  O39  O40
CONECT      N05    3 C06  S02 H051
CONECT      N11    3 C10 H111 H112
CONECT      N14    3 C12  C15 H141
CONECT      N25    3 C23  C26 H251
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      O13    1 C12
CONECT      O24    1 C23
CONECT      O34    2 C31 H341
CONECT      O36    2 C35  H2
CONECT      O37    1 C35
CONECT      O39    2 C38  H3
CONECT      O40    1 C38
CONECT      S02    4 C01  N05  O03  O04
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H051    1 N05
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H141    1 N14
CONECT     H251    1 N25
CONECT     H341    1 O34
CONECT      H2     1 O36
CONECT      H3     1 O39
END   
HET    D0Z             80
HETNAM     D0Z Sampatrilat
FORMUL      D0Z    C26 H40 N4 O9 S1

RESIDUE   D10     32
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    D10             32
HETNAM     D10 DECANE
FORMUL      D10    C10 H22

RESIDUE   D11     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   P
CONECT      P      4 OG1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    D11             22
HETSYN     D11 O-PHOSPHONO-D-THREONINE
HETNAM     D11 D-PHOSPHOTHREONINE
FORMUL      D11    C4 H10 N1 O6 P1

RESIDUE   D12     38
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D12             38
HETNAM     D12 DODECANE
FORMUL      D12    C12 H26

RESIDUE   D13     43
CONECT      C1     3 N2   N5   C18
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   N5   C12
CONECT      N5     3 C1   C4   HN5
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  I14  C15
CONECT      I14    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  S24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    3 C21  O24  C25
CONECT      O24    1 S24
CONECT      C25    4 S24 H251 H252 H253
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    D13             43
HETNAM     D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IM
HETNAM   2 D13 IDAZOL-4-YL]-PYRIDINE
FORMUL      D13    C21 H16 I1 N3 O1 S1

RESIDUE   D14     66
CONECT      C1     3 C2   C6   C10
CONECT      CL1    1 C9
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C12
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CL1  C8   C10
CONECT      C10    3 C1   C9   H10
CONECT      C12    3 C4   N13  O15
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C16  C20  H14
CONECT      O15    1 C12
CONECT      C16    4 C14  C17  N26  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18  C24
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C14  C19  H20 H20A
CONECT      N26    3 C16  C27 HN26
CONECT      C27    3 N26  C28  O29
CONECT      C28    3 C27  N30  S33
CONECT      O29    1 C27
CONECT      N30    2 C28  C31
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  S33  C34
CONECT      S33    2 C28  C32
CONECT      C34    4 C32  N35  H34 H34A
CONECT      N35    3 C34  C36  C37
CONECT      C36    4 C31  N35  H36 H36A
CONECT      C37    4 N35  H37 H37A H37B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      C24    3 C18  O3   N6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN26    1 N26
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      O3     1 C24
CONECT      N6     3 C24  C25  C26
CONECT      C25    4 N6   H24  H25  H26
CONECT      C26    4 N6   H27  H28  H29
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
END   
HET    D14             66
HETNAM     D14 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-met
HETNAM   2 D14 hyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carb
HETNAM   3 D14 onyl]amino}cyclohexyl]isoquinoline-3-carboxamide
FORMUL      D14    C26 H29 Cl1 N6 O3 S1

RESIDUE   D15     54
CONECT      CAO    3 CAY  CBB  HAO
CONECT      CAY    3 CAO  CL1  CAI
CONECT      CL1    1 CAY
CONECT      CAI    3 CAY  CAH  HAI
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAL    3 CAH  CBB  HAL
CONECT      CBB    3 CAO  CAL  CBF
CONECT      CBF    4 CBB  CAR  CAX  HBF
CONECT      CAR    4 CBF  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  NAA HAQ1 HAQ2
CONECT      NAA    3 CAQ HAA1 HAA2
CONECT      CAX    3 CBF  OAC  NAT
CONECT      OAC    1 CAX
CONECT      NAT    3 CAX  CAZ  HAT
CONECT      CAZ    3 NAT  CAP  CAM
CONECT      CAP    3 CAZ  CBE  HAP
CONECT      CBE    3 CAP  CBD  CBC
CONECT      CAM    3 CAZ  CAN  HAM
CONECT      CAN    3 CAM  CBD  HAN
CONECT      CBD    3 CBE  CAN  NAV
CONECT      NAV    3 CBD  NAS  HAV
CONECT      NAS    2 NAV  CBC
CONECT      CBC    3 CBE  NAS  NAU
CONECT      NAU    3 CBC  CAW  HAU
CONECT      CAW    3 NAU  OAB  CBA
CONECT      OAB    1 CAW
CONECT      CBA    3 CAW  CAJ  CAK
CONECT      CAJ    3 CBA  CAF  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CBA  CAG  HAK
CONECT      HAO    1 CAO
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HBF    1 CBF
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAT    1 NAT
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAV    1 NAV
CONECT      HAU    1 NAU
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    D15             54
HETNAM     D15 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1
HETNAM   2 D15 H-indazol-3-yl)benzamide
FORMUL      D15    C24 H22 Cl1 N5 O2

RESIDUE   D16     54
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 S13  C16  C
CONECT      S13    2 C11  C14
CONECT      C14    3 N10  S13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N10 HP11 HP12 HP13
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HP13    1 CP1
END   
HET    D16             54
HETSYN     D16 ZD1694; Raltitrexed
HETNAM     D16 TOMUDEX
FORMUL      D16    C21 H22 N4 O6 S1

RESIDUE   D17     55
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD   HE2
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   CAU  H
CONECT      CAU    3 N    OBC  CAT
CONECT      OBC    1 CAU
CONECT      CAT    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAN    4 CAO  NAY HAN1 HAN2
CONECT      NAY    3 CAN  CAA  HAY
CONECT      CAA    3 NAY  CAC  CAB
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAH    3 CAF  CAI HAH1
CONECT      CAI    3 CAH  SBG  CAK
CONECT      SBG    2 CAI  CAL
CONECT      CAL    3 SBG  SBH  NAX
CONECT      SBH    1 CAL
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CAK    3 CAI  NAX  OBE
CONECT      OBE    1 CAK
CONECT      HE2    1 OE2
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAY    1 NAY
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAH1    1 CAH
CONECT      HAX    1 NAX
END   
HET    D17             55
HETNAM     D17 N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylide
HETNAM   2 D17 ne)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutam
HETNAM   3 D17 ic acid
FORMUL      D17    C23 H21 N3 O6 S2

RESIDUE   D18     61
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C10  C9   N2   H8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     4 N2   N1   C4   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   CB   O1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N1'  N2'  H7'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      N2'    3 C7'  C8' HN2'
CONECT      C8'    4 N2'  C9'  CAX  H8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      CAX    4 C8' H1'1 H1'2 H1'3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT     HN2'    1 N2'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H1'1    1 CAX
CONECT     H1'2    1 CAX
CONECT     H1'3    1 CAX
END   
HET    D18             61
HETSYN     D18 FURAMIDINE DERIVATIVE
HETNAM     D18 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      D18    C24 H32 N4 O1

RESIDUE   D19     57
CONECT      C10    4 C9   C8  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C10  C9   N2   H8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     4 N2   N1   C4   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   CB   O1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N1'  N2'  H7'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      N2'    3 C7'  C8' HN2'
CONECT      C8'    4 N2'  C9'  CAX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C8'  C9' H1'1 H1'2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT     HN2'    1 N2'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H1'1    1 CAX
CONECT     H1'2    1 CAX
END   
HET    D19             57
HETSYN     D19 FURAMIDINE DERIVATIVE
HETNAM     D19 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D19    C24 H28 N4 O1

RESIDUE   D1A     45
CONECT      O3     1 N7
CONECT      N7     3 O3   O2   C3
CONECT      O2     1 N7
CONECT      C3     3 N7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   C8   HA
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C4   C7   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C9     3 C8   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HB
CONECT      C10    3 N2   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C13  C17  N3
CONECT      C17    4 C16 H171 H172 H173
CONECT      N3     2 C16  N4
CONECT      N4     3 N3   C18  H4N
CONECT      C18    3 N4   N6   N5
CONECT      N6     3 C18 H61N H62N
CONECT      N5     2 C18  H5N
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HA     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HB     1 N2
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H5N    1 N5
CONECT      H4N    1 N4
END   
HET    D1A             45
HETNAM     D1A N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phen
HETNAM   2 D1A yl]-7-nitro-1H-indole-2-carboxamide
FORMUL      D1A    C18 H17 N7 O3

RESIDUE   D1B     42
CONECT      C1     3 S2   C5   C15
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C6   C9   H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  N22  N23
CONECT      N22    3 C21 H221 H222
CONECT      N23    2 C21  H23
CONECT      C24    3 C18  N25  N26
CONECT      N25    2 C24  H25
CONECT      N26    3 C24 H261 H262
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 N23
CONECT      H25    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    D1B             42
HETNAM     D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZI
HETNAM   2 D1B MIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
FORMUL      D1B    C19 H16 N6 S1

RESIDUE   D1C     48
CONECT      FAS    1 CAQ
CONECT      CAQ    3 FAS  CAR  CAP
CONECT      CAR    3 CAQ  CAM  H1
CONECT      CAM    3 CAR  FAT  CAN
CONECT      FAT    1 CAM
CONECT      CAN    3 CAM  FAU  CAO
CONECT      FAU    1 CAN
CONECT      CAO    3 CAN  CAP  H2
CONECT      CAP    3 CAQ  CAO  CAV
CONECT      CAV    4 CAP  CAW  H3   H4
CONECT      CAW    4 CAV  NAY  CAX  H5
CONECT      NAY    3 CAW  H6   H7
CONECT      CAX    4 CAW  NAZ  H9   H10
CONECT      NAZ    3 CAX  SBA  H11
CONECT      SBA    4 NAZ  OBB  OBC  NAL
CONECT      OBB    1 SBA
CONECT      OBC    1 SBA
CONECT      NAL    3 SBA  CAA  H12
CONECT      CAA    4 NAL  CAB  H13  H14
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H15
CONECT      CAD    3 CAC  CAE  H16
CONECT      CAE    3 CAD  SAH  CAF
CONECT      SAH    4 CAE  OAJ  OAK  NAI
CONECT      OAJ    1 SAH
CONECT      OAK    1 SAH
CONECT      NAI    3 SAH  H17  H18
CONECT      CAF    3 CAE  CAG  H19
CONECT      CAG    3 CAB  CAF  H20
CONECT      H1     1 CAR
CONECT      H2     1 CAO
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 NAY
CONECT      H7     1 NAY
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 NAZ
CONECT      H12    1 NAL
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAC
CONECT      H16    1 CAD
CONECT      H17    1 NAI
CONECT      H18    1 NAI
CONECT      H19    1 CAF
CONECT      H20    1 CAG
END   
HET    D1C             48
HETNAM     D1C 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulf
HETNAM   2 D1C amoyl}amino)methyl]benzenesulfonamide
FORMUL      D1C    C16 H19 F3 N4 O4 S2

RESIDUE   D1D     16
CONECT      S1     2 C1   S4
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 S1   C4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    D1D             16
HETNAM     D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL
FORMUL      D1D    C4 H8 O2 S2

RESIDUE   D1F     50
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1F             50
HETNAM     D1F 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-
HETNAM   2 D1F 2,4(1H,3H)-dione
FORMUL      D1F    C17 H24 N2 O7

RESIDUE   D1G     29
CONECT      C_1    3 C_2  C_5  C_6
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  C_4  H_3
CONECT      C_4    3 C_3  N_1  H_4
CONECT      N_1    2 C_4  C_5
CONECT      C_5    3 C_1  N_1  H_5
CONECT      C_6    3 C_1  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10  C11  C12
CONECT      C11    4 N_2 H111 H112 H113
CONECT      C12    4 N_2 H121 H122 H123
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_5    1 C_5
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D1G             29
HETNAM     D1G N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D1G    C12 H14 N2 O1

RESIDUE   D1H     46
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   CAA  C8
CONECT      CAA    4 N7  HAA1 HAA2 HAA3
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3  HAC1 HAC2 HAC3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   CAK
CONECT      CAK    4 N1   CAL HAK1 HAK2
CONECT      CAL    4 CAK  NBB HAL1 HAL2
CONECT      NBB    3 CAL  CAP  CAR
CONECT      CAP    3 NBB  OAF  CAV
CONECT      OAF    1 CAP
CONECT      CAV    3 CAP  NAX  CAT
CONECT      NAX    3 CAV  CAB  CAJ
CONECT      CAB    4 NAX HAB1 HAB2 HAB3
CONECT      CAJ    3 NAX  NAN  HAJ
CONECT      NAN    2 CAJ  CAT
CONECT      CAT    3 CAV  NAN  NAZ
CONECT      NAZ    3 CAT  CAD  CAR
CONECT      CAD    4 NAZ HAD1 HAD2 HAD3
CONECT      CAR    3 NBB  NAZ  OAH
CONECT      OAH    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H8     1 C8
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
END   
HET    D1H             46
HETSYN     D1H 1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
HETNAM     D1H 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PUR
HETNAM   2 D1H INE-2,6-DIONE)
FORMUL      D1H    C16 H18 N8 O4

RESIDUE   D1I     50
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      O5     2 C4   C8
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 O5   C7   C9
CONECT      C9     4 C8   C10  H19  H29
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11 H110 H210
CONECT      C11    4 C10  C12 H111 H211
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12 H113 H213 H313
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H16' H26'
CONECT      O6'    2 C6' HO6'
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H1'    1 C1'
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H313    1 C13
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H16'    1 C6'
CONECT     H26'    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1I             50
HETNAM     D1I 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-
HETNAM   2 D1I 2(3H)-one
FORMUL      D1I    C17 H24 N2 O7

RESIDUE   D1J     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  H19  H29
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11 H110 H210
CONECT      C11    4 C10 H111 H211 H311
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H16' H26'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H1'    1 C1'
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H311    1 C11
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H16'    1 C6'
CONECT     H26'    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1J             44
HETNAM     D1J 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-
HETNAM   2 D1J 2,4(1H,3H)-dione
FORMUL      D1J    C15 H20 N2 O7

RESIDUE   D1K     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      O5     2 C4   C8
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 O5   C7   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1K             44
HETNAM     D1K 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-
HETNAM   2 D1K 2(3H)-one
FORMUL      D1K    C15 H20 N2 O7

RESIDUE   D1L     33
CONECT      O1A    2 C1   H1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   C2A  O2   H2
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   O8
CONECT      O8     2 C8   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 CL12  C13
CONECT     CL12    1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13 CL14
CONECT     CL14    1 C14
CONECT      H1A    1 O1A
CONECT      H2     1 C2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    D1L             33
HETNAM     D1L 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID
FORMUL      D1L    C15 H12 Cl2 O4

RESIDUE   D1M     35
CONECT      N1     3 C2A  C6A  C1
CONECT      C2A    3 N1   O2A  N3
CONECT      O2A    1 C2A
CONECT      N3     3 C2A  C4A  HN3
CONECT      C4A    3 N3   O4A  C5A
CONECT      O4A    1 C4A
CONECT      C5A    3 C4A  C6A  C7
CONECT      C6A    3 N1   C5A  H6
CONECT      C7     2 C5A  C8
CONECT      C8     2 C7   H8
CONECT      C1     4 N1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HN3    1 N3
CONECT      H6     1 C6A
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    D1M             35
HETSYN     D1M 5-ethynyl-1-(beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dion
HETSYN   2 D1M e; 5-ethynyl-1-(D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
HETSYN   3 D1M  5-ethynyl-1-(glucosyl)pyrimidine-2,4(1H,3H)-dione
HETNAM     D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H
HETNAM   2 D1M )-dione
FORMUL      D1M    C12 H14 N2 O7

RESIDUE   D1N     20
CONECT      O2     2 C2   HO2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C1   C9
CONECT      C1     3 C2   C10  O1
CONECT      O1     2 C1   HO1
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    D1N             20
HETSYN     D1N 1,2-DIHYDROXYNAPHTHALENE
HETNAM     D1N NAPHTHALENE-1,2-DIOL
FORMUL      D1N    C10 H8 O2

RESIDUE   D1O     30
CONECT      C1     4 C2   O1   O2   H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     4 C4   O7   O8   H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C5     4 C6   O0   O9   H9
CONECT      C6     4 C5   H10  H11  H12
CONECT      RH1    5 RH2  O1   O3   O0
CONECT      RH1    5 O7
CONECT      RH2    5 RH1  O2   O4   O9
CONECT      RH2    5 O8
CONECT      O1     2 C1   RH1
CONECT      O2     2 C1   RH2
CONECT      O3     2 RH1  H13
CONECT      O4     2 RH2  H14
CONECT      O0     2 C5   RH1
CONECT      O9     2 C5   RH2
CONECT      O7     2 C3   RH1
CONECT      O8     2 C3   RH2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O3
CONECT      H14    1 O4
END   
HET    D1O             30
HETNAM     D1O tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)
FORMUL      D1O    C6 H14 O8 Rh2

RESIDUE   D1P     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1' HO1'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
END   
HET    D1P             24
HETSYN     D1P ABASIC DEOXYRIBOSE
HETNAM     D1P 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
FORMUL      D1P    C5 H11 O7 P1

RESIDUE   D1Q     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N8
CONECT      CL7    1 C3
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   C10  O18
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  N19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C9
CONECT      N19    3 C13  C20 HN19
CONECT      C20    3 N19  C21  O22
CONECT      C21    3 C20  N26  S29
CONECT      O22    1 C20
CONECT      C23    3 C15  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      N26    2 C21  C27
CONECT      C27    3 N26  C28  C33
CONECT      C28    3 C27  S29  C30
CONECT      S29    2 C21  C28
CONECT      C30    4 C28  N31  H30 H30A
CONECT      N31    3 C30  C32  C34
CONECT      C32    4 N31  C33  H32 H32A
CONECT      C33    4 C27  C32  H33 H33A
CONECT      C34    4 N31  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT     HO24    1 O24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    D1Q             63
HETNAM     D1Q 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propa
HETNAM   2 D1Q n-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2
HETNAM   3 D1Q -yl]carbonyl}amino)benzoic acid
FORMUL      D1Q    C26 H27 Cl1 N4 O4 S1

RESIDUE   D1R     81
CONECT      C39    4 C40  N3  H391 H392
CONECT      C40    4 C39  N4  H401 H402
CONECT      N4     3 C40  C33  C49
CONECT      C33    4 N4  H331 H332 H333
CONECT      C49    4 N4   C48 H491 H492
CONECT      C48    4 C49  N3  H481 H482
CONECT      N3     3 C39  C48  C8
CONECT      C8     3 N3   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   C10  C17  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18  HN2
CONECT      C18    4 N2   C19  C27  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C18  C28 H271 H272
CONECT      C28    4 C27  S1  H281 H282
CONECT      S1     4 C28  O4   O5   CAB
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      CAB    3 S1   CAA  CAD
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAE  CAD  HAF
CONECT      CAD    3 CAB  CAF  HAD
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
END   
HET    D1R             81
HETNAM     D1R NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHE
HETNAM   2 D1R NYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAM
HETNAM   3 D1R IDE
FORMUL      D1R    C32 H40 N4 O4 S1

RESIDUE   D1S     95
CONECT      CAA    4 OBA H1AA H2AA H3AA
CONECT      CAB    4 OBB H1AB H2AB H3AB
CONECT      CAC    4 CBE H1AC H2AC H3AC
CONECT      CAD    4 CBF H1AD H2AD H3AD
CONECT      CAE    4 CBM H1AE H2AE H3AE
CONECT      CAF    4 CBN H1AF H2AF H3AF
CONECT      CAG    4 NBS H1AG H2AG H3AG
CONECT      CAH    4 NBS H1AH H2AH H3AH
CONECT      NAI    3 CBD H1AI H2AI
CONECT      OAJ    1 CBD
CONECT      OAK    1 CBG
CONECT      OAL    1 CBK
CONECT      OAM    1 CBL
CONECT      OAN    2 CBP HOAN
CONECT      CAO    3 CAP  CAQ  HAO
CONECT      CAP    3 CAO  CBE  HAP
CONECT      CAQ    3 CAO  CBO  HAQ
CONECT      CAR    3 CBF  CBN  HAR
CONECT      CAS    3 CBH  CBK  HAS
CONECT      CAT    4 CAU  CAV H1AT H2AT
CONECT      CAU    4 CAT  NAY H1AU H2AU
CONECT      CAV    4 CAT  NBS H1AV H2AV
CONECT      CAW    4 CBI  CBM H1AW H2AW
CONECT      CAX    4 CBM  CBQ H1AX H2AX
CONECT      NAY    3 CAU  CBJ HNAY
CONECT      NAZ    3 CBG  CBH HNAZ
CONECT      OBA    2 CAA  CBO
CONECT      OBB    2 CAB  CBQ
CONECT      OBC    2 CBD  CBR
CONECT      CBD    3 NAI  OAJ  OBC
CONECT      CBE    3 CAC  CAP  CBG
CONECT      CBF    3 CAD  CAR  CBR
CONECT      CBG    3 OAK  NAZ  CBE
CONECT      CBH    3 CAS  NAZ  CBL
CONECT      CBI    3 CAW  CBJ  CBL
CONECT      CBJ    3 NAY  CBI  CBK
CONECT      CBK    3 OAL  CAS  CBJ
CONECT      CBL    3 OAM  CBH  CBI
CONECT      CBM    4 CAE  CAW  CAX  HBM
CONECT      CBN    4 CAF  CAR  CBP  HBN
CONECT      CBO    4 CAQ  OBA  CBR  HBO
CONECT      CBP    4 OAN  CBN  CBQ  HBP
CONECT      CBQ    4 CAX  OBB  CBP  HBQ
CONECT      CBR    4 OBC  CBF  CBO  HBR
CONECT      NBS    3 CAG  CAH  CAV
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     H1AE    1 CAE
CONECT     H2AE    1 CAE
CONECT     H3AE    1 CAE
CONECT     H1AF    1 CAF
CONECT     H2AF    1 CAF
CONECT     H3AF    1 CAF
CONECT     H1AG    1 CAG
CONECT     H2AG    1 CAG
CONECT     H3AG    1 CAG
CONECT     H1AH    1 CAH
CONECT     H2AH    1 CAH
CONECT     H3AH    1 CAH
CONECT     H1AI    1 NAI
CONECT     H2AI    1 NAI
CONECT     HOAN    1 OAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
END   
HET    D1S             95
HETNAM     D1S (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino
HETNAM   2 D1S )propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tet
HETNAM   3 D1S ramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21
HETNAM   4 D1S ),4,6,10,18-pentaen-9-yl carbamate
FORMUL      D1S    C33 H50 N4 O8

RESIDUE   D1T     33
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
END   
HET    D1T             33
HETNAM     D1T DECANE-1-THIOL
FORMUL      D1T    C10 H22 S1

RESIDUE   D1U     53
CONECT      CAA    4 SAS  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      NAD    3 CAT HNAD HNAA
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      FAG    1 CBD
CONECT      FAH    1 CBD
CONECT      FAI    1 CBD
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAK    3 CAJ  CAX  HAK
CONECT      CAL    3 CAV  CAW  HAL
CONECT      CAM    4 CAN  NAR  HAM HAMA
CONECT      CAN    4 CAM  SAS  HAN HANA
CONECT      CAO    4 CAU  CBC  HAO HAOA
CONECT      CAP    4 CAY  CBC  HAP HAPA
CONECT      NAQ    2 CAZ  NBB
CONECT      NAR    3 CAM  CAW HNAR
CONECT      SAS    2 CAA  CAN
CONECT      CAT    3 NAD  OAE  CAX
CONECT      CAU    3 OAF  CAO  CBA
CONECT      CAV    3 CAJ  CAL  NBB
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3 CAK  CAT  CAW
CONECT      CAY    3 CAP  CBA  NBB
CONECT      CAZ    3 NAQ  CBA  CBD
CONECT      CBA    3 CAU  CAY  CAZ
CONECT      NBB    3 NAQ  CAV  CAY
CONECT      CBC    4 CAB  CAC  CAO  CAP
CONECT      CBD    4 FAG  FAH  FAI  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
END   
HET    D1U             53
HETNAM     D1U 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra
HETNAM   2 D1U hydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amin
HETNAM   3 D1U o}benzamide
FORMUL      D1U    C20 H23 F3 N4 O2 S1

RESIDUE   D1V     18
CONECT      O4     1 C3
CONECT      C3     3 O4   C4   N2
CONECT      C4     3 C3   C1   C5
CONECT      C1     3 C4   N1   C8
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   S1   N2
CONECT      S1     2 C2   HS1
CONECT      N2     3 C3   C2   HN2
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      HS1    1 S1
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    D1V             18
HETSYN     D1V 2-sulfanylquinazolin-4(3H)-one
HETNAM     D1V 2-mercapto(3H)quinazolinone
FORMUL      D1V    C8 H6 N2 O1 S1

RESIDUE   D1W     54
CONECT      C1     3 N2   C6   O17
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C7
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   N19
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C12  H5
CONECT      C11    3 C7   C12  O16
CONECT      C12    3 C10  C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  H6   H7
CONECT      C15    4 C14  O16  H8   H9
CONECT      O16    2 C11  C15
CONECT      O17    2 C1   C18
CONECT      C18    4 O17  H10  H11  H12
CONECT      N19    3 C6   C20  H13
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  H17
CONECT      C26    4 C23  N27  H18  H19
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27  H21  H22  H23
CONECT      C29    4 N27  H24  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
END   
HET    D1W             54
HETNAM     D1W 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethyl
HETNAM   2 D1W amino)methyl]phenyl]-2-methoxy-pyridin-3-amine
FORMUL      D1W    C23 H25 N3 O3

RESIDUE   D1X     16
CONECT      OAA    2 CAH HOAA
CONECT      OAB    1 CAK
CONECT      OAC    1 CAH
CONECT      OAD    1 CAI
CONECT      CAE    3 CAI  CAJ  HAE
CONECT      CAF    4 CAJ  CAK  HAF HAFA
CONECT      NAG    3 CAI  CAK HNAG
CONECT      CAH    3 OAA  OAC  CAJ
CONECT      CAI    3 OAD  CAE  NAG
CONECT      CAJ    3 CAE  CAF  CAH
CONECT      CAK    3 OAB  CAF  NAG
CONECT     HOAA    1 OAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
END   
HET    D1X             16
HETNAM     D1X 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
FORMUL      D1X    C6 H5 N1 O4

RESIDUE   D1Y     23
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C09  C14 CL16
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H3
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C15  C07
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C14  O13
CONECT      C14    3 C15  C12  H6
CONECT      O01    2 C02  H7
CONECT      O03    1 C02
CONECT      O05    2 C04  H8
CONECT      O08    1 C07
CONECT      O13    2 C12  H9
CONECT     CL16    1 C15
CONECT      H1     1 C10
CONECT      H3     1 C06
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 O01
CONECT      H8     1 O05
CONECT      H9     1 O13
END   
HET    D1Y             23
HETNAM     D1Y (2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-
HETNAM   2 D1Y enoic acid
FORMUL      D1Y    C10 H7 Cl1 O5

RESIDUE   D1Z     75
CONECT      O20    1 C19
CONECT      C19    3 O20  C21  N18
CONECT      C21    4 C19  C39  C35  H1
CONECT      C39    4 C21  C38  H2   H3
CONECT      C38    4 C39  O37  H4   H5
CONECT      O37    2 C38  C36
CONECT      C36    4 O37  C35  H6   H7
CONECT      C35    4 C21  C36  H8   H9
CONECT      N18    3 C19  C17  H10
CONECT      C17    4 N18  C15  H11  H12
CONECT      C15    4 C17  C14  O16  H13
CONECT      C14    4 C15  O13  H14  H15
CONECT      O13    2 C14  C12
CONECT      C12    3 O13  C10  C11
CONECT      C10    3 C12  C9   H16
CONECT      C9     3 C10  C8   H17
CONECT      C8     3 C9   C7   H18
CONECT      O16    2 C15  C11
CONECT      C11    3 C12  O16  C7
CONECT      C7     3 C8   C11  C3
CONECT      C3     3 C7   N2   C4
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C5   C1   N24
CONECT      C1     3 N2   C6   O22
CONECT      O22    2 C1   C23
CONECT      C23    4 O22  H21  H22  H23
CONECT      N24    3 C6   C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H25
CONECT      C29    3 C30  C28  H26
CONECT      C28    3 C29  C27  H27
CONECT      C27    3 C28  C26  C31
CONECT      C26    3 C25  C27  H28
CONECT      C31    4 C27  N32  H29  H30
CONECT      N32    3 C31  C34  C33
CONECT      C34    4 N32  H32  H33  H34
CONECT      C33    4 N32  H35  H36  H37
CONECT      H1     1 C21
CONECT      H2     1 C39
CONECT      H3     1 C39
CONECT      H4     1 C38
CONECT      H5     1 C38
CONECT      H6     1 C36
CONECT      H7     1 C36
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H10    1 N18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C30
CONECT      H26    1 C29
CONECT      H27    1 C28
CONECT      H28    1 C26
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C33
END   
HET    D1Z             75
HETNAM     D1Z ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]a
HETNAM   2 D1Z mino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodiox
HETNAM   3 D1Z in-3-yl]methyl]oxane-4-carboxamide
FORMUL      D1Z    C30 H36 N4 O5

RESIDUE   D20     36
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C    C2   H1
CONECT      C      3 C1   O    O9
CONECT      O      1 C
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   N5  H4C1 H4C2
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   N61  N62
CONECT      N61    3 C6   C7   H61
CONECT      N62    2 C6   H62
CONECT      C7     4 N61  C10 H7C1 H7C2
CONECT      C8     4 O10 H8C1 H8C2 H8C3
CONECT      O9     2 C    H9
CONECT      O10    2 C8   C10
CONECT      C10    4 C7   O10 H101 H102
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H9     1 O9
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 N5
CONECT      H61    1 N61
CONECT      H62    1 N62
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    D20             36
HETNAM     D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE
FORMUL      D20    C9 H20 N4 O3

RESIDUE   D21    117
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H68
CONECT      C05    4 C04  C06  H9   H69
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C07  C09  H14  H15
CONECT      C09    4 C08  C10  H16  H17
CONECT      C10    4 C09  C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H70
CONECT      C13    4 C12  C14  H23  H71
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18  C20  H28  H29
CONECT      C20    4 C19  C21  O30  H30
CONECT      C21    4 C20  O22  H31  H32
CONECT      O22    2 C21  P23
CONECT      P23    4 O22  O24  O25  O26
CONECT      O24    2 P23  H33
CONECT      O25    2 P23  H34
CONECT      O26    1 P23
CONECT      O30    2 C20  C31
CONECT      C31    3 O30  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C34  H35  H36
CONECT      C34    4 C33  C35  H37  H38
CONECT      C35    4 C34  C36  H39  H40
CONECT      C36    4 C35  C37  H41  H42
CONECT      C37    4 C36  C38  H43  H44
CONECT      C38    4 C37  C39  H45  H46
CONECT      C39    4 C38  C40  H47  H48
CONECT      C40    3 C39  C41  H49
CONECT      C41    3 C40  C42  H51
CONECT      C42    4 C41  C43  H52  H50
CONECT      C43    4 C42  C44  H53  H54
CONECT      C44    4 C43  C45  H55  H56
CONECT      C45    4 C44  C46  H57  H58
CONECT      C46    4 C45  C47  H59  H60
CONECT      C47    4 C46  C48  H61  H62
CONECT      C48    4 C47  C49  H63  H64
CONECT      C49    4 C48  H65  H66  H67
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
xxCONECT      H33    1 O24
xxCONECT      H34    1 O25
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C38
CONECT      H46    1 C38
CONECT      H47    1 C39
CONECT      H48    1 C39
CONECT      H49    1 C40
CONECT      H51    1 C41
CONECT      H52    1 C42
CONECT      H53    1 C43
CONECT      H54    1 C43
CONECT      H55    1 C44
CONECT      H56    1 C44
CONECT      H57    1 C45
CONECT      H58    1 C45
CONECT      H59    1 C46
CONECT      H60    1 C46
CONECT      H61    1 C47
CONECT      H62    1 C47
CONECT      H63    1 C48
CONECT      H64    1 C48
CONECT      H65    1 C49
CONECT      H66    1 C49
CONECT      H67    1 C49
CONECT      H68    1 C04
CONECT      H69    1 C05
CONECT      H70    1 C12
CONECT      H71    1 C13
CONECT      H50    1 C42
END   
HET    D21            117
HETNAM     D21 (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9
HETNAM   2 D21 Z)-octadec-9-enoate
FORMUL      D21    C37 H71 O8 P1

RESIDUE   D22     52
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      C10    4 C11  N9   H10 H10A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      N9     3 C8   C10  HN9
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN9    1 N9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    D22             52
HETSYN     D22 Dioctylamine
HETNAM     D22 N-octyloctan-1-amine
FORMUL      D22    C16 H35 N1

RESIDUE   D23     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      N7     3 C2  HN71 HN72
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C8   C12  H13
CONECT      N14    2 C11  C15
CONECT      C15    3 N14  N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  N18
CONECT      N18    3 C17  C19  H18
CONECT      C19    4 N18  C20  C21  C22
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      C23    4 C15  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    D23             45
HETSYN     D23 DIN-234325
HETNAM     D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUI
HETNAM   2 D23 NAZOLIN-4-AMINE
FORMUL      D23    C19 H19 F3 N4

RESIDUE   D24     61
CONECT      C7     4 N2   N1   C4   H7
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7  H11A H12A
CONECT      C8     4 N2   C9   C12  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7'
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      C8'    4 N2'  C9'  CCX  H8'
CONECT      C9'    3 C8'  CAX  H9'
CONECT      CAX    3 C9'  CBX H10'
CONECT      CBX    3 CAX  CCX H11'
CONECT      CCX    3 C8'  CBX H12'
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H11A    1 N1
CONECT     H12A    1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN2'    1 N2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H10'    1 CAX
CONECT     H11'    1 CBX
CONECT     H12'    1 CCX
END   
HET    D24             61
HETNAM     D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL
HETNAM   2 D24 ]-PHEN-1-YL]FURAN
FORMUL      D24    C28 H28 N4 O1

RESIDUE   D25     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C12  H4
CONECT      C6     3 C1   N10  H6
CONECT      O10    2 C3   N11
CONECT      N11    2 O10  C12
CONECT      C12    3 C4   N11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N6     2 C2   N10
CONECT      N10    3 C6   N6   H10
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    D25             25
HETNAM     D25 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
FORMUL      D25    C12 H9 N3 O1

RESIDUE   D26     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   S3   C4
CONECT      C6     3 C1   N10  H6
CONECT      N11    2 C12  C4
CONECT      C12    3 N11  C13  S3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N6     2 C2   N10
CONECT      S3     2 C3   C12
CONECT      C4     3 C3   N11  H4
CONECT      N10    3 C6   N6   H10
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    D26             25
HETNAM     D26 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
FORMUL      D26    C12 H9 N3 S1

RESIDUE   D27     41
CONECT      C1     3 C2   C3   C18
CONECT      C2     3 C1   N4   C20
CONECT      C3     3 C1   O11  O15
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   O12
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C9   C10  O17
CONECT      C8     3 C6   C13  H8
CONECT      C9     3 C7   C14  O19
CONECT      C10    3 C7   C13  H10
CONECT      O11    1 C3
CONECT      O12    1 C5
CONECT      C13    3 C8   C10  C16
CONECT      C14    3 C9   C16  H14
CONECT      O15    2 C3   H15
CONECT      C16    3 C13  C14  H16
CONECT      O17    2 C7   C21
CONECT      C18    3 C1   C23  H18
CONECT      O19    2 C9   C22
CONECT      C20    3 C2   C24  H20
CONECT      C21    4 O17 H211 H212 H213
CONECT      C22    4 O19 H221 H222 H223
CONECT      C23    3 C18  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H20    1 C20
CONECT      H15    1 O15
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
END   
HET    D27             41
HETNAM     D27 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benz
HETNAM   2 D27 oic acid
FORMUL      D27    C18 H17 N1 O5

RESIDUE   D28     37
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     2 C1   C7
CONECT      C4     3 C1   S8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   C10  H6
CONECT      C7     3 N3   S8   N11
CONECT      S8     2 C4   C7
CONECT      C9     3 C5   C12  C13
CONECT      C10    3 C6   C12  H10
CONECT      N11    3 C7   C14  H11
CONECT      C12    3 C9   C10  F15
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 N11  C16  C17
CONECT      F15    1 C12
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C14  C19  H17
CONECT      C18    3 C16  C20  O21
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  C22
CONECT      O21    2 C18  H21
CONECT      C22    3 C20  O23  O24
CONECT      O23    2 C22  H23
CONECT      O24    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 O21
CONECT      H23    1 O23
END   
HET    D28             37
HETNAM     D28 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}
HETNAM   2 D28 -2-hydroxybenzoic acid
FORMUL      D28    C17 H13 F1 N2 O3 S1

RESIDUE   D29     34
CONECT      F6     1 C7
CONECT      C7     4 F6   F4   F5   C6
CONECT      F4     1 C7
CONECT      F5     1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   S1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C8     4 C2   F3   F2   F1
CONECT      F3     1 C8
CONECT      F2     1 C8
CONECT      F1     1 C8
CONECT      S1     3 C4   O    C9
CONECT      O      1 S1
CONECT      C9     3 S1   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  N    H9   H10
CONECT      N      2 C12  C13
CONECT      C13    3 N    S2   H11
CONECT      S2     2 C13  H12
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 S2
END   
HET    D29             34
HETNAM     D29 (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfi
HETNAM   2 D29 nyl}but-3-en-1-yl]imino}methanethiol
FORMUL      D29    C13 H11 F6 N1 O1 S2

RESIDUE   D2A     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C25
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  N14  N17
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C19
CONECT      C16    3 C15  N17  C18
CONECT      N17    3 C13  C16  H17
CONECT      C18    3 C16  C21  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  C22
CONECT      C22    3 C21  N23  N24
CONECT      N23    3 C22 H231 H232
CONECT      N24    2 C22  H24
CONECT      C25    3 C6   N26  N27
CONECT      N26    3 C25 H261 H262
CONECT      N27    2 C25  H27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 N24
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H27    1 N27
END   
HET    D2A             45
HETSYN     D2A DB921
HETNAM     D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
FORMUL      D2A    C21 H18 N6

RESIDUE   D2B     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAE
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      CAF    3 CAQ  CAS  HAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAU  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 OAP  CAS  HAK
CONECT      CAL    4 CAY  HAL HALA HALB
CONECT      OAO    2 CAB  CAU
CONECT      OAP    2 C4   CAK
CONECT      CAQ    3 CAF  CAV  CAY
CONECT      CAS    3 C5   CAF  CAK
CONECT      CAU    3 CAI  OAO  CAV
CONECT      CAV    3 CAJ  CAQ  CAU
CONECT      CAY    4 CAC  CAL  CAQ  HAY
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAY    1 CAY
END   
HET    D2B             44
HETNAM     D2B 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[
HETNAM   2 D2B 2,3-d]pyrimidine-2,4-diamine
FORMUL      D2B    C18 H20 N4 O2

RESIDUE   D2C     56
CONECT      C1     4 N1  H11A H12A  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     3 C3   O1   C20
CONECT      O1     1 C4
CONECT      C5     4 C3   C6   C18  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C16  H7
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O3   C14
CONECT      O3     2 C13  HO3
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C15  HO4
CONECT      C16    4 C7   C15  C17  H16
CONECT      C17    4 C16  O5   C18  H17
CONECT      O5     2 C17  HO5
CONECT      C18    4 C5   C17  C19  H18
CONECT      C19    3 C18  O6   C20
CONECT      O6     1 C19
CONECT      C20    4 C4   C19  C21  H20
CONECT      C21    3 C20  O7   N2
CONECT      O7     1 C21
CONECT      N2     3 C21 HN21 HN22
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO5    1 O5
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    D2C             56
HETNAM     D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETH
HETNAM   2 D2C YLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5
HETNAM   3 D2C ,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      D2C    C21 H25 Cl1 N2 O7

RESIDUE   D2D     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAQ  CAS  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 OAP  CAS  HAJ
CONECT      CAK    4 CAA  CAL  C19  HAK
CONECT      CAL    4 CAK  CAQ  HAL HALA
CONECT      OAO    2 CAB  CAU
CONECT      OAP    2 C4   CAJ
CONECT      CAQ    3 CAE  CAL  CAV
CONECT      CAS    3 C5   CAE  CAJ
CONECT      CAU    3 CAH  OAO  CAV
CONECT      CAV    3 CAI  CAQ  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      C19    4 CAK  H20  H21  H22
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
END   
HET    D2D             47
HETNAM     D2D 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo
HETNAM   2 D2D [2,3-d]pyrimidine-2,4-diamine
FORMUL      D2D    C19 H22 N4 O2

RESIDUE   D2E     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAB
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAO
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAC
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      NAB    3 C2  HNAB HNAA
CONECT      NAC    3 C6  HNAC HNAD
CONECT      CAD    3 CAP  CAR  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAT  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 OAO  CAR  HAI
CONECT      CAJ    4 CAK  CAX  HAJ HAJA
CONECT      CAK    4 CAJ  CAX  HAK HAKA
CONECT      OAN    2 CAA  CAT
CONECT      OAO    2 C4   CAI
CONECT      CAP    3 CAD  CAU  CAX
CONECT      CAR    3 C5   CAD  CAI
CONECT      CAT    3 CAG  OAN  CAU
CONECT      CAU    3 CAH  CAP  CAT
CONECT      CAX    4 CAJ  CAK  CAP  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAC    1 NAC
CONECT     HNAD    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAX    1 CAX
END   
HET    D2E             42
HETNAM     D2E 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,
HETNAM   2 D2E 3-d]pyrimidine-2,4-diamine
FORMUL      D2E    C18 H18 N4 O2

RESIDUE   D2F     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAQ
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAR  CAT  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAJ    3 OAQ  CAT  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAR  HAM HAMA
CONECT      OAP    2 CAB  CAV
CONECT      OAQ    2 C4   CAJ
CONECT      CAR    3 CAE  CAM  CAW
CONECT      CAT    3 C5   CAE  CAJ
CONECT      CAV    3 CAH  OAP  CAW
CONECT      CAW    3 CAI  CAR  CAV
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    D2F             47
HETNAM     D2F 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyr
HETNAM   2 D2F imidine-2,4-diamine
FORMUL      D2F    C19 H22 N4 O2

RESIDUE   D2G     26
CONECT      C_1    3 C_2  C_5  C_6
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  C_4  H_3
CONECT      C_4    3 C_3  N_1  H_4
CONECT      N_1    2 C_4  C_5
CONECT      C_5    3 C_1  N_1  H_5
CONECT      C_6    3 C_1  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10  C11  H1
CONECT      C11    4 N_2 H111 H112 H113
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_5    1 C_5
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 N_2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    D2G             26
HETNAM     D2G N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D2G    C11 H12 N2 O1

RESIDUE   D2H     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      CAF    3 CAQ  CAS  HAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAU  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 OAP  CAS  HAK
CONECT      CAL    4 CAA  CAY  HAL HALA
CONECT      OAO    2 CAB  CAU
CONECT      OAP    2 C4   CAK
CONECT      CAQ    3 CAF  CAV  CAY
CONECT      CAS    3 C5   CAF  CAK
CONECT      CAU    3 CAI  OAO  CAV
CONECT      CAV    3 CAJ  CAQ  CAU
CONECT      CAY    4 CAC  CAL  CAQ  HAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAY    1 CAY
END   
HET    D2H             47
HETNAM     D2H 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]f
HETNAM   2 D2H uro[2,3-d]pyrimidine-2,4-diamine
FORMUL      D2H    C19 H22 N4 O2

RESIDUE   D2J     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   CAY
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      OAE    1 CAV
CONECT      OAF    2 CAV  H27
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBC  HAH
CONECT      CAI    3 NAQ  CBA  HAI
CONECT      CAJ    3 CAZ  CBB  HAJ
CONECT      CAK    4 CAL  CAM  HAK HAKA
CONECT      CAL    4 CAK  CAN  HAL HALA
CONECT      CAM    4 CAK  CAO  HAM HAMA
CONECT      CAN    4 CAL  OAU  HAN HANA
CONECT      CAO    4 CAM  CAV  HAO HAOA
CONECT      CAP    4 CBA  CBB  HAP HAPA
CONECT      NAQ    2 C4   CAI
CONECT      OAT    2 CAA  CBC
CONECT      OAU    2 CAN  CAZ
CONECT      CAV    3 OAE  OAF  CAO
CONECT      CAY    3 C5   CAB  CBA
CONECT      CAZ    3 CAG  CAJ  OAU
CONECT      CBA    3 CAI  CAP  CAY
CONECT      CBB    3 CAJ  CAP  CBC
CONECT      CBC    3 CAH  OAT  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      H27    1 OAF
END   
HET    D2J             58
HETNAM     D2J 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)
HETNAM   2 D2J methyl]-4-methoxyphenoxy}hexanoic acid
FORMUL      D2J    C22 H27 N5 O4

RESIDUE   D2K     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAP
CONECT      C5     3 C4   C6   CAZ
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      OAF    1 CAV
CONECT      CAG    3 CAH  CAX  HAG
CONECT      CAH    3 CAG  CBC  HAH
CONECT      CAI    3 NAP  CBA  HAI
CONECT      CAJ    3 CAX  CBB  HAJ
CONECT      CAK    4 CAA  OAT  HAK HAKA
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  OAU  HAM HAMA
CONECT      CAN    4 CAL  CAV  HAN HANA
CONECT      CAO    4 CBA  CBB  HAO HAOA
CONECT      NAP    2 C4   CAI
CONECT      OAS    2 CAB  CBC
CONECT      OAT    2 CAK  CAV
CONECT      OAU    2 CAM  CAX
CONECT      CAV    3 OAF  CAN  OAT
CONECT      CAX    3 CAG  CAJ  OAU
CONECT      CAZ    3 C5   CAC  CBA
CONECT      CBA    3 CAI  CAO  CAZ
CONECT      CBB    3 CAJ  CAO  CBC
CONECT      CBC    3 CAH  OAS  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    D2K             58
HETNAM     D2K ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin
HETNAM   2 D2K -6-yl)methyl]-4-methoxyphenoxy}butanoate
FORMUL      D2K    C22 H27 N5 O4

RESIDUE   D2L     83
CONECT      C1     4 C18  C2   N1   H1
CONECT      C14    4 C13  H2   H3   H4
CONECT      C15    4 C16  C12  H5   H6
CONECT      C16    4 C15  C17  C25  H7
CONECT      C17    4 C16  H8   H9   H10
CONECT      C18    4 C1   C19  H11  H12
CONECT      C19    4 C18  C20  C23  H13
CONECT      C2     4 C1   C3   H14  H15
CONECT      C20    4 C19  C21  H16  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    4 C21  H20  H21  H22
CONECT      C25    4 C16  C32  H23  H24
CONECT      C3     4 C2   C4   C9   H25
CONECT      C4     4 C3   C5   H26  H27
CONECT      C5     4 C4   C8   N1   H28
CONECT      C6     4 C7   N1   H29  H30
CONECT      C7     3 C6   O1   H31
CONECT      C8     4 C5   H32  H33  H34
CONECT      C9     4 C3   C10  H35  H36
CONECT      O1     1 C7
CONECT      O2     1 S1
CONECT      O3     2 S1   C11
CONECT      O4     1 S1
CONECT      S1     4 O2   O3   O4   C10
CONECT      C10    4 C9   S1   H37  H38
CONECT      C11    4 O3   C12  C13  H39
CONECT      C12    4 C15  C11  H40  H41
CONECT      C13    4 C14  C11  H42  H43
CONECT      C23    4 C19  C24  H44  H45
CONECT      C24    4 C23  H46  H47  H48
CONECT      C32    4 C25  H49  H50  H51
CONECT      N1     3 C1   C5   C6
CONECT      H1     1 C1
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C8
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 C10
CONECT      H38    1 C10
CONECT      H39    1 C11
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H42    1 C13
CONECT      H43    1 C13
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C24
CONECT      H49    1 C32
CONECT      H50    1 C32
CONECT      H51    1 C32
END   
HET    D2L             83
HETNAM     D2L [(3R,6R)-6-methyloctan-3-yl] 2-[(2S,4S,6R)-2-[(2S)-2-et
HETNAM   2 D2L hylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4
HETNAM   3 D2L -yl]ethanesulfonate
FORMUL      D2L    C26 H51 N1 O4 S1

RESIDUE   D2M     40
CONECT      O29    2 C28 HO29
CONECT      C28    3 O29  C26  C24
CONECT      C26    3 C28  O32  C23
CONECT      O32    2 C26  C34
CONECT      C34    4 O32  H34 H34A H34B
CONECT      C23    3 C26  C21  H23
CONECT      C21    3 C23  C22  O20
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C28  C22  O31
CONECT      O31    2 C24  C33
CONECT      C33    4 O31  H33 H33A H33B
CONECT      O20    2 C21  C3
CONECT      C3     3 O20  C4   C2
CONECT      C4     3 C3   O10  C5
CONECT      O10    2 C4   C11
CONECT      C11    4 O10  H11 H11A H11B
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O15
CONECT      O15    2 C2   C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT     HO29    1 O29
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    D2M             40
HETNAM     D2M 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol
FORMUL      D2M    C16 H18 O6

RESIDUE   D2N     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAR
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAU  HAB HABA HABB
CONECT      CAC    4 CBB  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      OAF    1 CAX
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBE  HAH
CONECT      CAI    3 NAR  CBC  HAI
CONECT      CAJ    3 CAZ  CBD  HAJ
CONECT      CAK    4 CAA  OAV  HAK HAKA
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  CAO  HAM HAMA
CONECT      CAN    4 CAL  CAP  HAN HANA
CONECT      CAO    4 CAM  OAW  HAO HAOA
CONECT      CAP    4 CAN  CAX  HAP HAPA
CONECT      CAQ    4 CBC  CBD  HAQ HAQA
CONECT      NAR    2 C4   CAI
CONECT      OAU    2 CAB  CBE
CONECT      OAV    2 CAK  CAX
CONECT      OAW    2 CAO  CAZ
CONECT      CAX    3 OAF  CAP  OAV
CONECT      CAZ    3 CAG  CAJ  OAW
CONECT      CBB    3 C5   CAC  CBC
CONECT      CBC    3 CAI  CAQ  CBB
CONECT      CBD    3 CAJ  CAQ  CBE
CONECT      CBE    3 CAH  OAU  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    D2N             64
HETNAM     D2N ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin
HETNAM   2 D2N -6-yl)methyl]-4-methoxyphenoxy}hexanoate
FORMUL      D2N    C24 H31 N5 O4

RESIDUE   D2O     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAK  CAW  HAJ
CONECT      CAK    3 CAJ  CBC  HAK
CONECT      CAL    3 NAQ  CAY  HAL
CONECT      CAM    3 CAW  CAZ  HAM
CONECT      CAN    4 CAO  OAU  HAN HANA
CONECT      CAO    4 CAN  CAV  HAO HAOA
CONECT      CAP    4 CAY  CAZ  HAP HAPA
CONECT      NAQ    2 C4   CAL
CONECT      OAT    2 CAA  CBC
CONECT      OAU    2 CAN  CAW
CONECT      CAV    3 CAH  CAI  CAO
CONECT      CAW    3 CAJ  CAM  OAU
CONECT      CAY    3 CAL  CAP  CBB
CONECT      CAZ    3 CAM  CAP  CBC
CONECT      CBB    3 C5   CAB  CAY
CONECT      CBC    3 CAK  OAT  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    D2O             56
HETNAM     D2O 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2
HETNAM   2 D2O ,3-d]pyrimidine-2,4-diamine
FORMUL      D2O    C24 H25 N5 O2

RESIDUE   D2P     12
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   CL1  H3
CONECT      C4     4 C3   CL5 H4C1 H4C2
CONECT      CL5    1 C4
CONECT      CL1    1 C3
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    D2P             12
HETNAM     D2P (2S)-2,3-DICHLOROPROPAN-1-OL
FORMUL      D2P    C3 H6 Cl2 O1

RESIDUE   D2Q     61
CONECT      C1     4 C2   O47  H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C26  C44  H3   H3A
CONECT      C1'    3C2'A C6'A  C61
CONECT      N1'    2 C2'  C8A
CONECT      C2'    3 N1'  N2'  N3'
CONECT     C2'A    3 C1'  O2'  C3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      O2'    2C2'A  C21
CONECT      C21    4 O2'  C26  H21 H21A
CONECT      C26    4 C3   C21  H26 H26A
CONECT      C3'    3C2'A C4'A  H3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C4A
CONECT     C4'A    3 C3' C5'A  H4'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C44    4 C3   C45  H44 H44A
CONECT      C45    3 C44  O46  O47
CONECT      O46    1 C45
CONECT      O47    2 C1   C45
CONECT      C4A    3 C4'  C5'  C8A
CONECT      C5'    3 C4A  C51  C6'
CONECT     C5'A    3C4'A  O5' C6'A
CONECT      O5'    2C5'A  C5A
CONECT      C51    4 C5'  H51 H51A H51B
CONECT      C5A    4 O5'  H5A H5AA H5AB
CONECT      C6'    3 C5'  C61  C7'
CONECT     C6'A    3 C1' C5'A  H6'
CONECT      C61    4 C1'  C6'  H61 H61A
CONECT      C7'    3 C6'  N8'  H7'
CONECT      N8'    2 C7'  C8A
CONECT      C8A    3 N1'  C4A  N8'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1C4'A
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H6'    1C6'A
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H7'    1 C7'
END   
HET    D2Q             61
HETNAM     D2Q ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin
HETNAM   2 D2Q -6-yl)methyl]-4-methoxyphenoxy}pentanoate
FORMUL      D2Q    C23 H29 N5 O4

RESIDUE   D2R     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      OAE    1 CAU
CONECT      OAF    2 CAU HOAF
CONECT      CAG    2 CAH  CAM
CONECT      CAH    2 CAG  CAZ
CONECT      CAI    3 CAJ  CAY  HAI
CONECT      CAJ    3 CAI  CAZ  HAJ
CONECT      CAK    3 NAQ  CBA  HAK
CONECT      CAL    3 CAY  CBB  HAL
CONECT      CAM    4 CAG  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAU  HAO HAOA
CONECT      CAP    4 CBA  CBB  HAP HAPA
CONECT      NAQ    2 C4   CAK
CONECT      OAT    2 CAA  CAY
CONECT      CAU    3 OAE  OAF  CAO
CONECT      CAX    3 C5   CAB  CBA
CONECT      CAY    3 CAI  CAL  OAT
CONECT      CAZ    3 CAH  CAJ  CBB
CONECT      CBA    3 CAK  CAP  CAX
CONECT      CBB    3 CAL  CAP  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT     HOAF    1 OAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    D2R             53
HETSYN     D2R 2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-m
HETSYN   2 D2R ethoxybenzyl]pyrido[2,3-d]pyrimidine
HETNAM     D2R 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)
HETNAM   2 D2R methyl]-4-methoxyphenyl}hex-5-ynoic acid
FORMUL      D2R    C22 H23 N5 O3

RESIDUE   D2S     28
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C2   HO1
CONECT      S1     2 S2   C3
CONECT      C2     3 C1   O1   C3
CONECT      S2     2 S1   C9
CONECT      C3     3 S1   C2   C4
CONECT      O3     2 C6   HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C8   H9
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C12  HO5
CONECT      C6     3 C1   O3   C5
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 O4   C7   C9
CONECT      C9     3 S2   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O5   C7   C11
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H9     1 O4
CONECT      H7     1 C7
END   
HET    D2S             28
HETSYN     D2S 4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
HETNAM     D2S 4,4'-disulfanediyldibenzene-1,3-diol
FORMUL      D2S    C12 H10 O4 S2

RESIDUE   D2T     20
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   SB   CG   H5
CONECT      CB1    4 SB   H6   H7   H8
CONECT      SB     2 CB   CB1
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   H9
CONECT      O1     2 C    H10
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB1
CONECT      H7     1 CB1
CONECT      H8     1 CB1
CONECT      H9     1 OD2
CONECT      H10    1 O1
END   
HET    D2T             20
HETNAM     D2T (3R)-3-(methylsulfanyl)-L-aspartic acid
FORMUL      D2T    C5 H9 N1 O4 S1

RESIDUE   D2U     78
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   H4   H5   H6
CONECT      C8     4 C5   H7   H8   H9
CONECT      C9     3 C3   N10  O26
CONECT      N10    3 C9   C11  C25
CONECT      C11    4 N10  C12  C27  H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  H16
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      C25    4 N10  H22  H23  H24
CONECT      O26    1 C9
CONECT      C27    3 C11  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H25
CONECT      C30    4 N29  C31  C32  H26
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  H27  H28
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  N35  H29
CONECT      N35    3 C34  C36  H30
CONECT      C36    3 N35  C37  C38
CONECT      C37    3 C33  C36  C41
CONECT      C38    3 C36  C39  H31
CONECT      C39    3 C38  C40  H32
CONECT      C40    3 C39  C41  H33
CONECT      C41    3 C37  C40  H34
CONECT      O42    1 C31
CONECT      O43    2 C31  H35
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N29
CONECT      H26    1 C30
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C34
CONECT      H30    1 N35
CONECT      H31    1 C38
CONECT      H32    1 C39
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 O43
END   
HET    D2U             78
HETNAM     D2U (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-met
HETNAM   2 D2U hyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-
HETNAM   3 D2U indol-3-yl)propanoic acid
FORMUL      D2U    C36 H35 N3 O4

RESIDUE   D2V     73
CONECT      C1B    4 C1W  H1B H1BA H1BB
CONECT      C1W    4 C1B  C1C  C1X  H1W
CONECT      C1C    4 C1W  H1C H1CA H1CB
CONECT      C1X    4 C1W  C1D  C1J  H1X
CONECT      C1D    4 C1X  H1D H1DA H1DB
CONECT      C1J    3 C1X  C1K  H1J
CONECT      C1K    3 C1J  C1Y  H1K
CONECT      C1Y    4 C1K  C1E  C2B  H1Y
CONECT      C1E    4 C1Y  H1E H1EA H1EB
CONECT      C2B    4 C1Y  C1Q  C2C  H2B
CONECT      C1Q    4 C2B  C1P  H1Q H1QA
CONECT      C1P    4 C1Q  C2A  H1P H1PA
CONECT      C2A    4 C1P  C2C  C1V  H2A
CONECT      C2C    4 C2B  C2A  C1F  C1R
CONECT      C1F    4 C2C  H1F H1FA H1FB
CONECT      C1R    4 C2C  C1L  H1R H1RA
CONECT      C1L    4 C1R  C1M  H1L H1LA
CONECT      C1M    4 C1L  C1V  H1M H1MA
CONECT      C1V    3 C2A  C1M  C1I
CONECT      C1I    3 C1V  C1H  H1I
CONECT      C1H    3 C1I  C1U  H1H
CONECT      C1U    3 C1H  C1S  C1T
CONECT      C1S    4 C1U  C1Z  H1S H1SA
CONECT      C1Z    4 C1S  O1G  C1O  H1Z
CONECT      O1G    2 C1Z HO1G
CONECT      C1O    4 C1Z  C1N  H1O H1OA
CONECT      C1N    4 C1O  C1T  H1N H1NA
CONECT      C1T    3 C1U  C1N  C1A
CONECT      C1A    3 C1T  H1A H1AA
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1W    1 C1W
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1X    1 C1X
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1Y    1 C1Y
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     H1EB    1 C1E
CONECT      H2B    1 C2B
CONECT      H1Q    1 C1Q
CONECT     H1QA    1 C1Q
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H2A    1 C2A
CONECT      H1F    1 C1F
CONECT     H1FA    1 C1F
CONECT     H1FB    1 C1F
CONECT      H1R    1 C1R
CONECT     H1RA    1 C1R
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT      H1Z    1 C1Z
CONECT     HO1G    1 O1G
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT      H1N    1 C1N
CONECT     H1NA    1 C1N
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
END   
HET    D2V             73
HETSYN     D2V Vitamin D2; Ergocalciferol; Deltalin
HETNAM     D2V (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
FORMUL      D2V    C28 H44 O

RESIDUE   D2W     63
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C28  C24
CONECT      C28    3 C15  C27  H1
CONECT      C27    3 C28  C26  H2
CONECT      C26    3 C27  O29  C25
CONECT      O29    2 C26  C30
CONECT      C30    4 O29  C31  H3   H4
CONECT      C31    4 C30  N32  H5   H6
CONECT      N32    3 C31  C34  C33
CONECT      C34    4 N32  H8   H9   H10
CONECT      C33    4 N32  H11  H12  H13
CONECT      C25    3 C26  C24  H14
CONECT      C24    3 C15  C25  H15
CONECT      N12    3 C13  C11  H16
CONECT      C11    4 N12  C9   H17  H18
CONECT      C9     4 C11  C8   O10  H19
CONECT      C8     4 C9   O7   H20  H21
CONECT      O7     2 C8   C6
CONECT      C6     3 O7   C3   C5
CONECT      C3     3 C6   C2   H22
CONECT      C2     3 C3   C1   H23
CONECT      O10    2 C9   C5
CONECT      C5     3 C6   O10  C4
CONECT      C4     3 C5   C1   C16
CONECT      C1     3 C2   C4   H24
CONECT      C16    3 C4   N21  C17
CONECT      N21    2 C16  C20
CONECT      C20    3 N21  O22  C19
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  H25  H26  H27
CONECT      C19    3 C20  C18  H28
CONECT      C18    3 C19  C17  H29
CONECT      C17    3 C16  C18  H30
CONECT      H1     1 C28
CONECT      H2     1 C27
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C34
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 N12
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C3
CONECT      H23    1 C2
CONECT      H24    1 C1
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C19
CONECT      H29    1 C18
CONECT      H30    1 C17
END   
HET    D2W             63
HETNAM     D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxy
HETNAM   2 D2W pyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]b
HETNAM   3 D2W enzamide
FORMUL      D2W    C26 H29 N3 O5

RESIDUE   D2X     44
CONECT      OAJ    2 PAW HOAJ
CONECT      PAW    4 OAJ  OAZ  OAX  OAV
CONECT      OAZ    2 PAW HOAZ
CONECT      OAX    1 PAW
CONECT      OAV    2 PAW  PAU
CONECT      PAU    4 OAV  OAI  OAY  OAT
CONECT      OAI    2 PAU HOAI
CONECT      OAY    1 PAU
CONECT      OAT    2 PAU  CAS
CONECT      CAS    4 OAT  CAR  HAS HASA
CONECT      CAR    4 CAS  CAQ  HAR HARA
CONECT      CAQ    3 CAR  CAH  SAP
CONECT      CAH    3 CAQ  CAB  NAG
CONECT      CAB    4 CAH  HAB HABA HABB
CONECT      SAP    2 CAQ  CAO
CONECT      CAO    3 SAP  NAG  HAO
CONECT      NAG    3 CAH  CAO  CAF
CONECT      CAF    4 NAG  CAE  HAF HAFA
CONECT      CAE    3 CAF  CAN  CAD
CONECT      CAN    3 CAE  NAM  HAN
CONECT      NAM    2 CAN  CAL
CONECT      CAL    3 NAM  CAK  NAC
CONECT      CAK    4 CAL  HAK HAKA HAKB
CONECT      NAC    2 CAL  CAD
CONECT      CAD    3 CAE  NAC  OAA
CONECT      OAA    2 CAD  H19
xxCONECT     HOAJ    1 OAJ
xxCONECT     HOAZ    1 OAZ
xxCONECT     HOAI    1 OAI
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAO    1 CAO
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAKB    1 CAK
CONECT      H19    1 OAA
END   
HET    D2X             44
HETNAM     D2X 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)
HETNAM   2 D2X -hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,
HETNAM   3 D2X 3-thiazol-3-ium
FORMUL      D2X    C12 H18 N3 O8 P2 S1 1+

RESIDUE   D2Y     67
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H5   H6   H7
CONECT      N2     3 C7   C2   H8
CONECT      C3     4 C4   C2   O3   H9
CONECT      O7     1 C7
CONECT      C2     4 N2   C3   C1   H10
CONECT      O3     2 C3   H11
CONECT      O4     2 C4   CAO
CONECT      CAO    4 O4   CAQ  CAP  O6
CONECT      CAQ    4 CAO  H12  H13  H14
CONECT      CAP    3 CAO  OAS  OAR
CONECT      OAS    2 CAP  H15
CONECT      OAR    1 CAP
CONECT      O6     2 C6   CAO
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H16
CONECT      O1     2 C1   CAZ
CONECT      CAZ    4 O1   CAY  CAU  H17
CONECT      CAY    4 CAZ  OBA  CAX  H18
CONECT      OBA    2 CAY  H19
CONECT      CAU    4 CAZ  CBB  OAV  H20
CONECT      CBB    4 CAU  OBC  H21  H22
CONECT      OBC    2 CBB  H23
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  OBD  CAX  H24
CONECT      OBD    2 CAW  CBI
CONECT      CBI    4 OBD  H25  H26  H27
CONECT      CAX    4 CAY  CAW  NBE  H28
CONECT      NBE    3 CAX  CBF  H29
CONECT      CBF    3 NBE  OBH  CBG
CONECT      OBH    1 CBF
CONECT      CBG    4 CBF  H30  H31  H32
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 O3
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 OAS
CONECT      H16    1 C1
CONECT      H17    1 CAZ
CONECT      H18    1 CAY
CONECT      H19    1 OBA
CONECT      H20    1 CAU
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 OBC
CONECT      H24    1 CAW
CONECT      H25    1 CBI
CONECT      H26    1 CBI
CONECT      H27    1 CBI
CONECT      H28    1 CAX
CONECT      H29    1 NBE
CONECT      H30    1 CBG
CONECT      H31    1 CBG
CONECT      H32    1 CBG
END   
HET    D2Y             67
HETNAM     D2Y methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carbo
HETNAM   2 D2Y xyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-be
HETNAM   3 D2Y ta-D-glucopyranoside
FORMUL      D2Y    C20 H32 N2 O13

RESIDUE   D2Z     51
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C3   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   C11  H5
CONECT      C9     4 C8   O10  H6   H7
CONECT      O10    2 C5   C9
CONECT      C11    4 C8   N12  H8   H9
CONECT      N12    3 C11  C13  H10
CONECT      C13    3 N12  C14  O15
CONECT      C14    3 C13  C16  C20
CONECT      O15    1 C13
CONECT      C16    3 C14  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C14  C19  H14
CONECT      O21    2 C18  C22
CONECT      C22    4 O21  C23  H15  H16
CONECT      C23    4 C22  N24  H17  H18
CONECT      N24    4 C23  C25  C26  H19
CONECT      C25    4 N24  H20  H21  H22
CONECT      C26    4 N24  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N12
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
END   
HET    D2Z             51
HETNAM     D2Z 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylc
HETNAM   2 D2Z arbamoyl]phenoxy]ethyl-dimethyl-azanium
FORMUL      D2Z    C20 H25 N2 O4 1+

RESIDUE    D3     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1A  H1'
CONECT      N1A    3 C1'  C2A  C5A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  C1B
CONECT      C5A    3 N1A  C4A  H5A
CONECT      C1B    3 C4A  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  N
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N      3 C3B  C    HN
CONECT      C      3 N    O    C1C
CONECT      O      1 C
CONECT      C1C    3 C    C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C  C5C  H4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H2A    1 C2A
CONECT      H5A    1 C5A
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    D3              54
HETNAM     D3  1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLI
HETNAM   2 D3  MIDAZOLE
FORMUL      D3     C21 H22 N3 O7 P1

RESIDUE   D30     69
CONECT      C2     3 C6   C5   C1
CONECT      C3     3 C8   C1   S7
CONECT      C6     4 C2   C12  H6   H6A
CONECT      C7     4 O1   C11  H7   H7A
CONECT      C9     4 C12  C4   H9   H9A
CONECT      C10    3 C5   C8   H10
CONECT      C20    3 C16  C23  H20
CONECT      C21    4 C19  C22  H21 H21A
CONECT      C26    3 C27  C28  O25
CONECT      C27    3 C26  C29  H27
CONECT      C28    3 C26  C30  H28
CONECT      C29    3 C27  C31  H29
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C29  C30  C32
CONECT      C32    4 C31  F35  F33  F34
CONECT      O21    1 C17
CONECT      C17    3 O21  O22  C14
CONECT      O22    2 C17 HO22
CONECT      C14    4 C17  O11  H14 H14A
CONECT      O11    2 C14  C5
CONECT      C5     3 C2   C10  O11
CONECT      C8     3 C3   C10  H8
CONECT      C12    4 C6   C9   H12 H12A
CONECT      C4     4 C9   C1   H4   H4A
CONECT      C1     3 C2   C3   C4
CONECT      S7     2 C3   C13
CONECT      C13    3 S7   C16  C15
CONECT      C16    3 C20  C13  H16
CONECT      C15    3 C13  O1   C18
CONECT      O1     2 C7   C15
CONECT      C11    2 C7   C19
CONECT      C19    2 C21  C11
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C18    3 C15  C23  H18
CONECT      C23    3 C20  C18  C24
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C26  C24
CONECT      F35    1 C32
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     HO22    1 O22
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    D30             69
HETNAM     D30 [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phen
HETNAM   2 D30 oxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthale
HETNAM   3 D30 n-1-yl)oxy]acetic acid
FORMUL      D30    C31 H29 F3 O5 S1

RESIDUE   D31     62
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C6   C10  H3
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   C20
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C3   C9  H101 H102
CONECT      C20    4 N8   C21 H201 H202
CONECT      C21    3 C20  N24  O53
CONECT      N24    3 C21  C25  H24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C33
CONECT      C31    3 C29  C32  N55
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C30  C32  O54
CONECT      N34    3 C35  N55  H34
CONECT      C35    3 C32  N34  C36
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C36  C40 H411 H412
CONECT      O53    1 C21
CONECT      O54    1 C33
CONECT      N55    2 C31  N34
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 N34
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    D31             62
HETSYN     D31 DIN-101312
HETNAM     D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO
HETNAM   2 D31 -2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
FORMUL      D31    C24 H31 N5 O2

RESIDUE   D32     59
CONECT      O22    2 C17 HO22
CONECT      C17    3 O22  O21  C14
CONECT      O21    1 C17
CONECT      C14    4 C17  O11  H14 H14A
CONECT      O11    2 C14  C5
CONECT      C5     3 O11  C10  C2
CONECT      C10    3 C5   C8   H10
CONECT      C8     3 C10  C3   H8
CONECT      C2     3 C5   C6   C1
CONECT      C6     4 C2   H6   H6A  H6B
CONECT      C1     3 C2   C4   C3
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      C3     3 C8   C1   S7
CONECT      S7     2 C3   C13
CONECT      C13    3 S7   C16  C15
CONECT      C16    3 C13  C20  H16
CONECT      C20    3 C16  C23  H20
CONECT      C15    3 C13  O1   C18
CONECT      O1     2 C15  C7
CONECT      C7     4 O1   C11  H7   H7A
CONECT      C11    2 C7   C19
CONECT      C19    2 C11  H19
CONECT      C18    3 C15  C23  H18
CONECT      C23    3 C20  C18  C24
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24  C26
CONECT      C26    3 O25  C28  C27
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C31  H30
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C31  H29
CONECT      C31    3 C30  C29  C32
CONECT      C32    4 C31  F34  F35  F33
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      F33    1 C32
CONECT     HO22    1 O22
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    D32             59
HETNAM     D32 (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluor
HETNAM   2 D32 omethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic a
HETNAM   3 D32 cid
FORMUL      D32    C27 H23 F3 O5 S1

RESIDUE   D33     30
CONECT      C4     3 C5   N3   H44
CONECT      C5     3 C4   N1   H55
CONECT      C2     3 N1   N3   H22
CONECT      N1     3 C5   C2   C1'
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H15' H25'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      N3     2 C4   C2
CONECT      C2'    4 C1'  C3' H22' H12'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H55    1 C5
CONECT      H22    1 C2
CONECT      H44    1 C4
CONECT     H22'    1 C2'
CONECT     H12'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    D33             30
HETNAM     D33 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 D33 -1H-imidazole
FORMUL      D33    C8 H13 N2 O6 P1

RESIDUE   D34     63
CONECT      C7     4 N2   N1   C4   H77
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7   HN1 HN2A
CONECT      C8     4 N2   C9   C11  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  H01  H02
CONECT      C11    4 C8   C10  H11  H12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7B
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      C8'    4 N2'  C9'  CBX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C9'  CBX H0'1 H0'2
CONECT      CBX    4 C8'  CAX H1'1 H1'2
CONECT      H77    1 C7
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H01    1 C10
CONECT      H02    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7B    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H0'1    1 CAX
CONECT     H0'2    1 CAX
CONECT     H1'1    1 CBX
CONECT     H1'2    1 CBX
END   
HET    D34             63
HETNAM     D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D34    C26 H32 N4 O1

RESIDUE   D35     75
CONECT      C7     4 N2   N1   C4   H77
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7   HN1 HN2A
CONECT      C8     4 N2   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  H01  H02
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C8   C12  H31  H32
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7B
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      C8'    4 N2'  C9'  CDX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C9'  CBX H0'1 H0'2
CONECT      CBX    4 CAX  CCX H1'1 H1'2
CONECT      CCX    4 CBX  CDX H2'1 H2'2
CONECT      CDX    4 C8'  CCX H3'1 H3'2
CONECT      H77    1 C7
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H01    1 C10
CONECT      H02    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7B    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H0'1    1 CAX
CONECT     H0'2    1 CAX
CONECT     H1'1    1 CBX
CONECT     H1'2    1 CBX
CONECT     H2'1    1 CCX
CONECT     H2'2    1 CCX
CONECT     H3'1    1 CDX
CONECT     H3'2    1 CDX
END   
HET    D35             75
HETNAM     D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D35    C30 H40 N4 O1

RESIDUE   D36     59
CONECT      S      4 C1   N1   O1   O2
CONECT      C1     4 S    H1   H1A  H1B
CONECT      N1     3 S    C2   C4
CONECT      O1     1 S
CONECT      C2     4 N1   C3   H2   H2A
CONECT      N2     3 C3   HN2 HN2A
CONECT      O2     1 S
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     3 C7   C8   HN3
CONECT      C4     3 N1   C5   N8
CONECT      N4     2 C8   C9
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 N6   C9   C10
CONECT      C6     3 C5   C7   H6
CONECT      N6     2 N5   C17
CONECT      C7     3 N3   C6   C20
CONECT      N7     2 C8   C19
CONECT      C8     3 N3   N4   N7
CONECT      N8     2 C4   C20
CONECT      C9     3 N4   N5   C18
CONECT      C10    4 N5   C11  C16  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C10  C15  H16 H16A
CONECT      C17    3 N6   C18  H17
CONECT      C18    3 C9   C17  C19
CONECT      C19    3 N7   C18  H19
CONECT      C20    3 C7   N8   H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    D36             59
HETNAM     D36 N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d
HETNAM   2 D36 ]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
FORMUL      D36    C20 H28 N8 O2 S1

RESIDUE   D37     51
CONECT      N1     3 S    C2   HN1
CONECT      N3     2 C6   C7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C18  N2
CONECT      C6     3 N3   N2   N6
CONECT      C7     3 N3   C16  N4
CONECT      C8     4 N4   C14  C9   H8
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C15    3 C16  N5   H15
CONECT      C17    3 N6   C16  H17
CONECT      O2     1 S
CONECT      S      4 N1   O2   O1   C1
CONECT      O1     1 S
CONECT      C1     4 S    H1   H1A  H1B
CONECT      C2     3 N1   N7   C3
CONECT      N7     2 C2   C18
CONECT      C18    3 C5   N7   H18
CONECT      C3     3 C4   C2   H3
CONECT      N2     3 C5   C6   HN2
CONECT      N6     2 C6   C17
CONECT      C16    3 C7   C15  C17
CONECT      N5     2 C15  N4
CONECT      N4     3 C7   C8   N5
CONECT      C14    4 C8   C13  H14 H14A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    D37             51
HETNAM     D37 N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)a
HETNAM   2 D37 mino]pyridin-2-yl}methanesulfonamide
FORMUL      D37    C18 H23 N7 O2 S1

RESIDUE   D38     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      C10    4 C5   N11  H10 H10A
CONECT      N11    3 C10  C12  N15
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  N14  C16
CONECT      N14    2 C13  N15
CONECT      N15    2 N11  N14
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    3 C17  N22  O27
CONECT      N22    3 C21  C23 HN22
CONECT      C23    4 N22  C24  C28  H23
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      O27    1 C21
CONECT      C28    4 C23  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31 HN32 HN3A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    D38             63
HETNAM     D38 N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-y
HETNAM   2 D38 l]methyl}-3-methylbutanoyl]-L-lysine
FORMUL      D38    C22 H31 N5 O5

RESIDUE   D39    128
CONECT      O3     2 C2   P
CONECT      C4     4 O4   C3   H1   H2
CONECT      C5     3 O4   C6   O5
CONECT      O4     2 C4   C5
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      O5     1 C5
CONECT      C10    4 C9   C11  H11  H12
CONECT      O6     2 C21  C3
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      O7     1 C21
CONECT      C14    4 C13  C15  H19  H20
CONECT      O8     2 C39  H21
CONECT      C15    4 C14  C16  H22  H23
CONECT      N      3 C    H24  H25
CONECT      C      4 N    C1   C39  H27
CONECT      O      2 C1   P
CONECT      C1     4 C    O    H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  C20  H36  H37
CONECT      C2     4 O3   C3   H38  H39
CONECT      C20    4 C19  H40  H41  H42
CONECT      C21    3 O6   O7   C22
CONECT      C22    4 C21  C23  H43  H44
CONECT      C23    4 C22  C24  H45  H46
CONECT      C24    4 C23  C25  H47  H48
CONECT      C25    4 C24  C26  H49  H50
CONECT      C26    4 C25  C27  H51  H52
CONECT      C27    4 C26  C28  H53  H54
CONECT      C28    4 C27  C29  H55  H56
CONECT      C29    3 C28  C30  H57
CONECT      C3     4 C4   O6   C2   H58
CONECT      C30    3 C29  C31  H59
CONECT      C31    4 C30  C32  H60  H61
CONECT      C32    4 C31  C33  H62  H63
CONECT      C33    4 C32  C34  H64  H65
CONECT      C34    4 C33  C35  H66  H67
CONECT      C35    4 C34  C36  H68  H69
CONECT      C36    4 C35  C37  H70  H71
CONECT      C37    4 C36  C38  H72  H73
CONECT      C38    4 C37  H74  H75  H76
CONECT      C39    3 O8   C    O9
CONECT      O1     1 P
CONECT      O2     2 P    H77
CONECT      O9     1 C39
CONECT      P      4 O3   O    O1   O2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 O8
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 N
CONECT      H25    1 N
CONECT      H27    1 C
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C2
CONECT      H39    1 C2
CONECT      H40    1 C20
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 C23
CONECT      H46    1 C23
CONECT      H47    1 C24
CONECT      H48    1 C24
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      H51    1 C26
CONECT      H52    1 C26
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H55    1 C28
CONECT      H56    1 C28
CONECT      H57    1 C29
CONECT      H58    1 C3
CONECT      H59    1 C30
CONECT      H60    1 C31
CONECT      H61    1 C31
CONECT      H62    1 C32
CONECT      H63    1 C32
CONECT      H64    1 C33
CONECT      H65    1 C33
CONECT      H66    1 C34
CONECT      H67    1 C34
CONECT      H68    1 C35
CONECT      H69    1 C35
CONECT      H70    1 C36
CONECT      H71    1 C36
CONECT      H72    1 C37
CONECT      H73    1 C37
CONECT      H74    1 C38
CONECT      H75    1 C38
CONECT      H76    1 C38
xxCONECT      H77    1 O2
END   
HET    D39            128
HETNAM     D39 (2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z}
HETNAM   2 D39 )-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-
HETNAM   3 D39 propanoic acid
FORMUL      D39    C40 H76 N1 O10 P1

RESIDUE   D3A     69
CONECT      C37    4 O36  H1   H2   H3
CONECT      O36    2 C37  C21
CONECT      C21    3 O36  C20  C8
CONECT      C20    3 C21  O34  C19
CONECT      O34    2 C20  C35
CONECT      C35    4 O34  H4   H5   H6
CONECT      C19    3 C20  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C8   H9
CONECT      C8     3 C21  C17  C7
CONECT      C7     4 C8   C1   O6   H10
CONECT      C1     3 C7   C2   C16
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   C9   H11
CONECT      C4     3 C5   C10  N3
CONECT      C10    3 C4   C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  N3   H14
CONECT      N3     3 C4   C12  C2
CONECT      C2     3 C1   N3   C13
CONECT      C13    3 C2   C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C1   C15  H17
CONECT      CL1    1 C15
CONECT      C9     4 C5   C22  H18  H19
CONECT      C22    3 C9   O24  N23
CONECT      O24    1 C22
CONECT      N23    3 C22  C25  C29
CONECT      C25    4 N23  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  C30  H24
CONECT      C28    4 C27  C29  H25  H26
CONECT      C29    4 N23  C28  H27  H28
CONECT      C30    4 C27  C31  H29  H30
CONECT      C31    3 C30  O32  O33
CONECT      O32    2 C31  H31
CONECT      O33    1 C31
CONECT      H1     1 C37
CONECT      H2     1 C37
CONECT      H3     1 C37
CONECT      H4     1 C35
CONECT      H5     1 C35
CONECT      H6     1 C35
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C7
CONECT      H11    1 C5
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 O32
END   
HET    D3A             69
HETSYN     D3A 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H
HETSYN   2 D3A -pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperid
HETSYN   3 D3A inyl)acet ic acid
HETNAM     D3A (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyr
HETNAM   2 D3A rolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl
HETNAM   3 D3A )acetic acid
FORMUL      D3A    C29 H31 Cl1 N2 O6

RESIDUE   D3B     40
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C8   N20  C12
CONECT      C8     3 C7   C9   H4
CONECT      N20    3 C7   C22  H5
CONECT      C22    3 N20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C1   H6
CONECT      C1     3 C6   N24  C2
CONECT      C2     3 C3   C1   O1
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  C13
CONECT      O1     2 C2   H9
CONECT      S2     4 C5   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 S2   H10  H11
CONECT      C13    4 C12  H12  H13  H14
CONECT      C14    4 C9   H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 N20
CONECT      H6     1 N24
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 O1
CONECT      H10    1 N5
CONECT      H11    1 N5
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    D3B             40
HETNAM     D3B 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl
HETNAM   2 D3B )urea
FORMUL      D3B    C15 H17 N3 O4 S1

RESIDUE   D3C     50
CONECT      FBB    1 CBA
CONECT      CBA    4 FBB  FBC  FBD  CAX
CONECT      FBC    1 CBA
CONECT      FBD    1 CBA
CONECT      CAX    3 CBA  CAY  NAW
CONECT      CAY    3 CAX  CAZ  H1
CONECT      CAZ    3 CAY  CAV  H2
CONECT      CAV    3 CAZ  CAU  NAW
CONECT      CAU    4 CAV  NAQ  H3   H4
CONECT      NAW    3 CAX  CAV  CAT
CONECT      CAT    4 NAW  CAS  H5   H6
CONECT      CAS    4 CAT  NAQ  H7   H8
CONECT      NAQ    3 CAU  CAS  CAP
CONECT      CAP    3 NAQ  OAR  NAO
CONECT      OAR    1 CAP
CONECT      NAO    3 CAP  CAN  H9
CONECT      CAN    4 NAO  CAL  H10  H11
CONECT      CAL    4 CAN  CAK  H12  H13
CONECT      CAK    4 CAL  NAM  CAJ  H14
CONECT      NAM    3 CAK  H15  H16
CONECT      CAJ    4 CAK  CAD  H18  H19
CONECT      CAD    3 CAJ  CAC  CAE
CONECT      CAC    3 CAD  CAB  H20
CONECT      CAB    3 CAC  FAI  CAA
CONECT      FAI    1 CAB
CONECT      CAA    3 CAB  FAH  CAF
CONECT      FAH    1 CAA
CONECT      CAF    3 CAA  CAE  H21
CONECT      CAE    3 CAD  CAF  FAG
CONECT      FAG    1 CAE
CONECT      H1     1 CAY
CONECT      H2     1 CAZ
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 NAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAK
CONECT      H15    1 NAM
CONECT      H16    1 NAM
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAC
CONECT      H21    1 CAF
END   
HET    D3C             50
HETNAM     D3C N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trif
HETNAM   2 D3C luoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-ca
HETNAM   3 D3C rboxamide
FORMUL      D3C    C19 H20 F6 N4 O1

RESIDUE   D3D    128
CONECT      P      4 O2   O4   O5   O3
CONECT      C1     4 C2   C    H4   H3
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H10  H9
CONECT      C5     4 C4   C6   H12  H11
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   C9   H18  H17
CONECT      C9     4 C8   C10  H19  H20
CONECT      C10    4 C9   C11  H22  H21
CONECT      C11    4 C10  C12  H24  H23
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H28  H27
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    3 C14  O1   O
CONECT      C16    4 C17  O1   H32  H31
CONECT      C17    4 C16  C18  O8   H33
CONECT      C18    4 C17  O2   H35  H34
CONECT      C19    4 C20  O5   H38  H37
CONECT      C20    4 C19  C21  O6   H39
CONECT      C21    4 C20  O7   H41  H42
CONECT      C22    3 C23  O9   O8
CONECT      C23    4 C22  C24  H45  H44
CONECT      C24    4 C23  C25  H47  H46
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  C29  H54  H55
CONECT      C29    4 C28  C30  H56  H57
CONECT      C30    3 C29  C31  H58
CONECT      C31    3 C30  C32  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H63  H62
CONECT      C34    4 C33  C35  H64  H65
CONECT      O9     1 C22
CONECT      C35    4 C34  C36  H66  H67
CONECT      C36    4 C35  C37  H69  H68
CONECT      C37    4 C36  H36  H71  C38
CONECT      O8     2 C17  C22
CONECT      O2     2 P    C18
CONECT      O4     1 P
CONECT      O5     2 P    C19
CONECT      O7     2 C21  H43
CONECT      O6     2 C20  H40
CONECT      O3     2 P    H72
CONECT      O1     2 C15  C16
CONECT      O      1 C15
CONECT      C      4 C1   H    H1   H2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H9     1 C4
CONECT      H12    1 C5
CONECT      H11    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H18    1 C8
CONECT      H17    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H22    1 C10
CONECT      H21    1 C10
CONECT      H24    1 C11
CONECT      H23    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H28    1 C13
CONECT      H27    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H32    1 C16
CONECT      H31    1 C16
CONECT      H33    1 C17
CONECT      H35    1 C18
CONECT      H34    1 C18
CONECT      H38    1 C19
CONECT      H37    1 C19
CONECT      H39    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C21
CONECT      H45    1 C23
CONECT      H44    1 C23
CONECT      H47    1 C24
CONECT      H46    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C29
CONECT      H58    1 C30
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H63    1 C33
CONECT      H62    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H69    1 C36
CONECT      H68    1 C36
CONECT      H36    1 C37
CONECT      H71    1 C37
CONECT      H43    1 O7
CONECT      H40    1 O6
xxCONECT      H72    1 O3
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      C38    4 C37  C39  H70  H73
CONECT      C39    4 C38  H74  H75  H76
CONECT      H70    1 C38
CONECT      H73    1 C38
CONECT      H74    1 C39
CONECT      H75    1 C39
CONECT      H76    1 C39
END   
HET    D3D            128
HETNAM     D3D (19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-
HETNAM   2 D3D trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-
HETNAM   3 D3D 9-enoate
FORMUL      D3D    C40 H77 O10 P1

RESIDUE   D3E     58
CONECT      F25    1 C21
CONECT      C21    4 F25  F23  F24  C2
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C2     4 C21  C1   O22  C3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O22    2 C2  HO22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   C9
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C9     3 C6   O11  N10
CONECT      O11    1 C9
CONECT      N10    3 C9   C12  C15
CONECT      C12    4 N10  C14  C13  H12
CONECT      C14    4 C12  C13  H14 H14A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C15    4 N10  C20  C16  H15
CONECT      C20    4 C15  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C17  C26  H18
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C26    3 C18  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  N28  H29
CONECT      N28    2 C29  C27
CONECT      C27    3 C26  N28  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HO22    1 O22
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
END   
HET    D3E             58
HETNAM     D3E N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S
HETNAM   2 D3E )-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
FORMUL      D3E    C24 H27 F3 N2 O2

RESIDUE   D3F     35
CONECT      C1     3 C2   C6   CL2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      S1     4 C4   O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N1
CONECT      N1     3 C13  O3   O4
CONECT      O3     1 N1
CONECT      O4     1 N1
CONECT      C14    4 C11  F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      N2     3 C9   O5   O6
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      CL1    1 C3
CONECT      CL2    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    D3F             35
HETSYN     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5
HETSYN   2 D3F -(TRIFLUOROMETHYL) BENZENE
HETNAM     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5
HETNAM   2 D3F -(TRIFLUOROMETHYL)BENZENE
FORMUL      D3F    C14 H7 Cl2 F3 N2 O6 S1

RESIDUE   D3G     23
CONECT      C_1    3 C_2  C_5  H_1
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  N_1  H_3
CONECT      N_1    2 C_3  C_4
CONECT      C_4    3 N_1  C_5  H_4
CONECT      C_5    3 C_1  C_4  C_6
CONECT      C_6    3 C_5  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10 H_21 H_22
CONECT      H_1    1 C_1
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H_21    1 N_2
CONECT     H_22    1 N_2
END   
HET    D3G             23
HETNAM     D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D3G    C10 H10 N2 O1

RESIDUE   D3H     23
CONECT      C4     3 C5   N1   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C8   N1   O1
CONECT      C8     4 C7   N2   H3   H4
CONECT      N1     3 C4   C7   H5
CONECT      N2     3 C8   H6   H7
CONECT      C3     3 C4   C2   H9
CONECT      N3     3 C1   H10  H11
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C6   N3   C2
CONECT      O1     1 C7
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H9     1 C3
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 C2
END   
HET    D3H             23
HETNAM     D3H ~{N}-(4-aminophenyl)-2-azanyl-ethanamide
FORMUL      D3H    C8 H11 N3 O1

RESIDUE   D3I      6
CONECT      RH3    3 RH4  O14  O15
CONECT      RH4    1 RH3
CONECT      O14    2 RH3  H1
CONECT      O15    2 RH3  H2
CONECT      H1     1 O14
CONECT      H2     1 O15
END   
HET    D3I              6
HETNAM     D3I octaaqua-dirhodium (II, II) fragment
FORMUL      D3I    H2 O2 Rh2

RESIDUE   D3J     53
CONECT      C4     3 C7   C3   H1
CONECT      C14    3 N13  C15  O27
CONECT      C5     3 C6   C2   H2
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C12  N10  C33
CONECT      C7     3 C4   C6   O8
CONECT      C9     3 O8   N10  C35
CONECT      C12    4 C11  N13  C26  C28
CONECT      C3     3 C4   C2   H4
CONECT      F1     1 C2
CONECT      C2     3 C5   C3   F1
CONECT      O8     2 C7   C9
CONECT      N10    2 C11  C9
CONECT      N13    3 C14  C12  H5
CONECT      C15    3 C14  S16  C24
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C22
CONECT      C18    3 C17  C19 CL23
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C17  C21  H9
CONECT     CL23    1 C18
CONECT      C24    3 C15  O25  C26
CONECT      O25    2 C24  H10
CONECT      C26    4 C12  C24  H11  H12
CONECT      O27    1 C14
CONECT      C28    3 C12  C29  C32
CONECT      C29    3 C28  S30  H13
CONECT      S30    2 C29  C31
CONECT      C31    3 S30  C32  H14
CONECT      C32    3 C28  C31  H15
CONECT      C33    3 C11  C34  H16
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C9   C34  H18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 N13
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 O25
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C35
END   
HET    D3J             53
HETNAM     D3J (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-
HETNAM   2 D3J 4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]
HETNAM   3 D3J -6(1H)-one
FORMUL      D3J    C26 H18 Cl1 F1 N2 O3 S2

RESIDUE   D3K     48
CONECT      C14    3 C13  C15  H1
CONECT      C10    3 C11  C09  H2
CONECT      C13    3 C14  C12  C18
CONECT      C11    3 C10  C12  C06
CONECT      C12    4 C13  C11  C19  H3
CONECT      C01    4 O02  H4   H5   H6
CONECT      C03    4 C04  O02  H7   H8
CONECT      C04    4 C03  O05  H9   H10
CONECT      C06    3 C11  C07  O05
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C10  C08  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  H17
CONECT      C19    4 C12  C23  N20  H18
CONECT      C21    4 C22  N20  H19  H20
CONECT      C22    4 C21  C23  H21  H22
CONECT      C23    4 C19  C22  H23  H24
CONECT      N20    3 C19  C21  H25
CONECT      O02    2 C01  C03
CONECT      O05    2 C04  C06
CONECT      H1     1 C14
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 N20
END   
HET    D3K             48
HETNAM     D3K (2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-me
HETNAM   2 D3K thyl]pyrrolidine
FORMUL      D3K    C20 H25 N1 O2

RESIDUE   D3L     32
CONECT      C10    3 C08  O11  C12
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  O18
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C10  C07  N09
CONECT      N09    3 C05  C08  H8
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C17
CONECT      C14    3 C13  C15  H9
CONECT      C16    3 C15  C17  H10
CONECT      O18    2 C02  C19
CONECT      C19    4 O18  H11  H12  H13
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C07
CONECT      H8     1 N09
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
END   
HET    D3L             32
HETNAM     D3L (5-methoxy-1H-indol-2-yl)-phenyl-methanone
FORMUL      D3L    C16 H13 N1 O2

RESIDUE   D3M     19
CONECT      CL1    1 C5
CONECT      CL2    1 C2
CONECT      C1     3 C2   C6   C7
CONECT      O1     2 C7   HO1
CONECT      C2     3 CL2  C1   C3
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C6   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CL1  C4   C6
CONECT      C6     3 C1   O3   C5
CONECT      C7     3 C1   O1   O2
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    D3M             19
HETSYN     D3M Dicamba
HETNAM     D3M 3,6-dichloro-2-methoxybenzoic acid
FORMUL      D3M    C8 H6 Cl2 O3

RESIDUE   D3N     43
CONECT      O1P    2 P    H1
CONECT      P      4 O1P  O2P  O5'  OP3
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 N3   C5   C13
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   H12
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C4   C12  H17
xxCONECT      H1     1 O1P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 N3
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      OP3    2 P    H2
xxCONECT      H2     1 OP3
END   
HET    D3N             43
HETNAM     D3N 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 D3N -1H-perimidin-2(3H)-one
FORMUL      D3N    C16 H17 N2 O7 P1

RESIDUE   D3O      4
CONECT      O      3 D1   D2   D3
CONECT      D1     1 O
CONECT      D2     1 O
CONECT      D3     1 O
END   
HET    D3O              4
HETSYN     D3O perdeuterated oxonium
HETNAM     D3O trideuteriooxidanium
FORMUL      D3O    O1 1+

RESIDUE   D3P     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H5     1 O5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    D3P             22
HETNAM     D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      D3P    C8 H9 N1 O4

RESIDUE   D3Q     41
CONECT      C12    3 C13  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C09  H3
CONECT      C15    4 C08  C19  N16  H4
CONECT      C01    4 O02  H5   H6   H7
CONECT      C03    3 C04  C20  O02
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  C20
CONECT      C08    4 C15  C07  C09  H11
CONECT      C09    3 C14  C08  C10
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C17    4 C18  N16  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C15  C18  H18  H19
CONECT      C20    3 C03  C07  H20
CONECT      N16    3 C15  C17  H21
CONECT      O02    2 C01  C03
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N16
END   
HET    D3Q             41
HETNAM     D3Q (2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrro
HETNAM   2 D3Q lidine
FORMUL      D3Q    C18 H21 N1 O1

RESIDUE   D3R     71
CONECT      C6     3 C5   C1   H1
CONECT      C2     3 C3   C1   H2
CONECT      C8     3 C9   O22  N7
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C5   C3   N7
CONECT      C13    4 C9   C12  H3   H4
CONECT      C14    3 N11  O15  O16
CONECT      C17    4 C18  C19  C20  O16
CONECT      C18    4 C17  H5   H6   H7
CONECT      C3     3 C2   C4   H8
CONECT      C10    4 C9   C21  N11  H9
CONECT      C9     4 C8   C5   C13  C10
CONECT      C19    4 C17  H10  H11  H12
CONECT      C20    4 C17  H13  H14  H15
CONECT      C21    3 C10  C23  C27
CONECT      O22    1 C8
CONECT      C1     3 C6   C2   H16
CONECT      N7     3 C8   C4   H17
CONECT      N11    3 C14  C10  C12
CONECT      C12    4 C13  N11  H18  H19
CONECT      O15    1 C14
CONECT      O16    2 C14  C17
CONECT      C23    3 C21  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C21  C26  H23
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  S36
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H25
CONECT      C33    3 C28  C32  H26
CONECT      C34    4 C31  O35  H27  H28
CONECT      O35    2 C34  H29
CONECT      S36    4 C30  O37  O38  C39
CONECT      O37    1 S36
CONECT      O38    1 S36
CONECT      C39    4 S36  H30  H31  H32
CONECT      H1     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C3
CONECT      H9     1 C10
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C1
CONECT      H17    1 N7
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 O35
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
END   
HET    D3R             71
HETNAM     D3R ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3
HETNAM   2 D3R -methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~
HETNAM   3 D3R {H}-indole-3,3'-pyrrolidine]-1'-carboxylate
FORMUL      D3R    C30 H32 N2 O6 S1

RESIDUE   D3S     46
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  C19
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   S8
CONECT      C9     3 C10  S8   C28
CONECT      C10    3 C9   C12  O11
CONECT      C12    4 C10  C13  H4   H5
CONECT      C13    4 C14  C12  C21  O27
CONECT      C3     3 C4   C2   H6
CONECT      CL1    1 C2
CONECT      C2     3 C7   C3   CL1
CONECT      S8     2 C7   C9
CONECT      O11    2 C10  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  H12
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C21  C25  H17
CONECT      O27    2 C13  C28
CONECT      C28    3 C9   O27  O29
CONECT      O29    1 C28
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C3
CONECT      H7     1 O11
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 O20
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
END   
HET    D3S             46
HETNAM     D3S (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydrox
HETNAM   2 D3S yphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
FORMUL      D3S    C23 H17 Cl1 O4 S1

RESIDUE   D3T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   HO1
CONECT      O3G    2 PG  HOG3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOB2    1 O2B
xxCONECT     HOG3    1 O3G
xxCONECT      HO1    1 O2G
END   
HET    D3T             45
HETNAM     D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      D3T    C10 H17 N2 O13 P3

RESIDUE   D3U    103
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      OAL    1 CAK
CONECT      CAK    3 OAL  NAM  CAJ
CONECT      NAM    3 CAK  CAN  H2
CONECT      CAN    3 NAM  OAO  NAP
CONECT      OAO    1 CAN
CONECT      NAP    2 CAN  CAQ
CONECT      CAQ    3 NAP  CAJ  NAR
CONECT      CAJ    4 CAK  CAQ  CCB  NAI
CONECT      CCB    4 CAJ  CCE  CCD  H3
CONECT      CCE    3 CCB  CCF  CCJ
CONECT      CCF    3 CCE  CCG  H4
CONECT      CCG    3 CCF  CCH  H5
CONECT      CCH    3 CCG  CCI  H6
CONECT      CCI    3 CCH  CCJ  H7
CONECT      CCJ    3 CCE  CCI  H8
CONECT      CCD    3 CCB  CCC  H9
CONECT      CCC    3 CCD  NAI  H10
CONECT      NAI    3 CAJ  CCC  CAH
CONECT      CAH    3 NAI  CAG  CAA
CONECT      CAG    3 CAH  CAE  H11
CONECT      CAE    3 CAG  CAF  CAC
CONECT      CAF    4 CAE  H12  H13  H14
CONECT      CAC    3 CAE  CAD  CAB
CONECT      CAD    4 CAC  H15  H16  H17
CONECT      CAB    3 CAC  CAA  H18
CONECT      CAA    3 CAH  CAB  NAR
CONECT      NAR    3 CAQ  CAA  CAS
CONECT      CAS    4 NAR  CAT  H19  H20
CONECT      CAT    4 CAS  OAU  CAV  H21
CONECT      OAU    2 CAT  H22
CONECT      CAV    4 CAT  OAW  CAX  H23
CONECT      OAW    2 CAV  H24
CONECT      CAX    4 CAV  OAY  CAZ  H25
CONECT      OAY    2 CAX  H26
CONECT      CAZ    4 CAX  OBA  H27  H28
CONECT      OBA    2 CAZ  PBB
CONECT      PBB    4 OBA  OBD  OBC  OBE
CONECT      OBD    1 PBB
CONECT      OBC    2 PBB  H29
CONECT      OBE    2 PBB  PBF
CONECT      PBF    4 OBE  OBH  OBG  O5'
CONECT      OBH    2 PBF  H30
CONECT      OBG    1 PBF
CONECT      O5'    2 PBF  C5'
CONECT      C5'    4 O5'  C4'  H31  H32
CONECT      C4'    4 C5'  O4'  C3'  H33
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H34
CONECT      O3'    2 C3'  H35
CONECT      C2'    4 C3'  O2'  C1'  H36
CONECT      O2'    2 C2'  H37
CONECT      C1'    4 O4'  C2'  N9   H38
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H39
CONECT      N6     3 C6   H40  H41
CONECT      H1     1 C8
CONECT      H2     1 NAM
CONECT      H3     1 CCB
CONECT      H4     1 CCF
CONECT      H5     1 CCG
CONECT      H6     1 CCH
CONECT      H7     1 CCI
CONECT      H8     1 CCJ
CONECT      H9     1 CCD
CONECT      H10    1 CCC
CONECT      H11    1 CAG
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAB
CONECT      H19    1 CAS
CONECT      H20    1 CAS
CONECT      H21    1 CAT
CONECT      H22    1 OAU
CONECT      H23    1 CAV
CONECT      H24    1 OAW
CONECT      H25    1 CAX
CONECT      H26    1 OAY
CONECT      H27    1 CAZ
CONECT      H28    1 CAZ
xxCONECT      H29    1 OBC
xxCONECT      H30    1 OBH
CONECT      H31    1 C5'
CONECT      H32    1 C5'
CONECT      H33    1 C4'
CONECT      H34    1 C3'
CONECT      H35    1 O3'
CONECT      H36    1 C2'
CONECT      H37    1 O2'
CONECT      H38    1 C1'
CONECT      H39    1 C2
CONECT      H40    1 N6
CONECT      H41    1 N6
END   
HET    D3U            103
HETNAM     D3U 2-PCPA derivative
FORMUL      D3U    C36 H41 N9 O15 P2

RESIDUE   D3V     74
CONECT      C4     4 C5   C6   C3   O
CONECT      C5     4 C4   H9   H8   H10
CONECT      C6     4 C4   C7   H12  H13
CONECT      C7     4 C6   C8   H15  H14
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  C11  H18
CONECT      C10    4 C9   H20  H21  H19
CONECT      C11    4 C9   H23  H22  H24
CONECT      C12    4 C13  C14  C    C3
CONECT      C13    4 C12  H26  H27  H25
CONECT      C14    4 C12  C15  H28  H29
CONECT      C15    4 C14  C16  H30  H31
CONECT      O2     2 C24  H41
CONECT      C24    4 O2   C23  C25  H3
CONECT      C23    4 C24  C22  H39  H40
CONECT      C22    4 C23  O1   C21  H2
CONECT      O1     2 C22  H38
CONECT      C21    4 C22  C20  H37  H36
CONECT      C25    3 C24  C26  C20
CONECT      C26    3 C25  H42  H43
CONECT      C20    3 C21  C25  C19
CONECT      C19    3 C20  C18  H35
CONECT      C18    3 C19  C17  H34
CONECT      C17    3 C18  C    C16
CONECT      C      4 C12  C17  C1   H
CONECT      C16    4 C15  C17  H32  H33
CONECT      C3     4 C4   C12  C2   H1
CONECT      C2     4 C3   C1   H6   H7
CONECT      C1     4 C    C2   H5   H4
CONECT      O      2 C4   H11
CONECT      H9     1 C5
CONECT      H8     1 C5
CONECT      H10    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H15    1 C7
CONECT      H14    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H19    1 C10
CONECT      H23    1 C11
CONECT      H22    1 C11
CONECT      H24    1 C11
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H25    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H41    1 O2
CONECT      H3     1 C24
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H2     1 C22
CONECT      H38    1 O1
CONECT      H37    1 C21
CONECT      H36    1 C21
CONECT      H42    1 C26
CONECT      H43    1 C26
CONECT      H35    1 C19
CONECT      H34    1 C18
CONECT      H      1 C
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H1     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H11    1 O
END   
HET    D3V             74
HETNAM     D3V  1a,20S-dihydroxyvitamin D3
FORMUL      D3V    C27 H44 O3

RESIDUE   D3W     41
CONECT      C14    3 C13  C15  H1
CONECT      C10    3 C11  C09  C15
CONECT      C13    3 C14  C12  H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C13  C11  H4
CONECT      C01    4 O02  H5   H6   H7
CONECT      C03    3 C04  C08  O02
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C03  C07  C09
CONECT      C09    4 C10  C08  C16  H12
CONECT      C15    3 C14  C10  H13
CONECT      C16    4 C09  C20  N17  H14
CONECT      C18    4 C19  N17  H15  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C16  C19  H19  H20
CONECT      N17    3 C16  C18  H21
CONECT      O02    2 C01  C03
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 N17
END   
HET    D3W             41
HETNAM     D3W (2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrro
HETNAM   2 D3W lidine
FORMUL      D3W    C18 H21 N1 O1

RESIDUE   D3X     57
CONECT      C1     4 C2   O8   O10  H1
CONECT      N1     3 C3   O11  HN1
CONECT      O1     1 C3
CONECT      S1     4 N2   O2   O3   C12
CONECT      C2     4 C1   O4   C7   H2
CONECT      N2     3 S1   C9   C10
CONECT      O2     1 S1
CONECT      C3     3 N1   O1   C10
CONECT      O3     1 S1
CONECT      C4     4 C5   O9   H4   H4A
CONECT      O4     2 C2   HO4
CONECT      C5     4 C4   C6   O8   H5
CONECT      O5     2 C7   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C2   O5   C6   H7
CONECT      O7     2 C16  C17
CONECT      C8     4 C9   O10  H8   H8A
CONECT      O8     2 C1   C5
CONECT      C9     4 N2   C8   H9   H9A
CONECT      O9     2 C4   HO9
CONECT      C10    4 N2   C3   H10 H10A
CONECT      O10    2 C1   C8
CONECT      C11    3 C14  C16  H11
CONECT      O11    2 N1  HO11
CONECT      C12    3 S1   C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C11  C12  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 O7   C11  C15
CONECT      C17    4 O7   H17 H17A H17B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    D3X             57
HETNAM     D3X N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,
HETNAM   2 D3X 5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-
HETNAM   3 D3X pyran-2-yl]oxy}ethyl)amino}acetamide
FORMUL      D3X    C17 H26 N2 O11 S1

RESIDUE   D3Y     54
CONECT      CD1    3 CE1  CG   H1
CONECT      CE1    3 CD1  CZ   H2
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      CD2    3 CE2  CG   H5
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     4 CB   N    C    H8
CONECT      N      3 CA   H9   H10
CONECT      C      3 CA   O    N8
CONECT      O      1 C
CONECT      N8     3 C    C3'  H12
CONECT      C3'    4 N8   C2'  C4'  H13
CONECT      C2'    4 C3'  O2'  C1'  H14
CONECT      O2'    2 C2'  H15
CONECT      C4'    4 C3'  C5'  O4'  H16
CONECT      C5'    4 C4'  O5'  H17  H18
CONECT      O5'    2 C5'  H19
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 CD1
CONECT      H2     1 CE1
CONECT      H3     1 OH
CONECT      H4     1 CE2
CONECT      H5     1 CD2
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CA
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H12    1 N8
CONECT      H13    1 C3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 O5'
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    D3Y             54
HETNAM     D3Y 3'-deoxy-3'-(D-tyrosylamino)adenosine
FORMUL      D3Y    C19 H23 N7 O5

RESIDUE   D3Z     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
END   
HET    D3Z             28
HETNAM     D3Z 1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-d
HETNAM   2 D3Z ione
FORMUL      D3Z    C9 H12 N2 O5

RESIDUE   D40     51
CONECT      C22    3 C27  C23  C10
CONECT      C27    3 C22  C26  H1
CONECT      C26    3 C27  C25  H2
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C25  C23  H4
CONECT      C23    3 C22  C24  H5
CONECT      C20    4 C17  H6   H7   H8
CONECT      C19    4 C17  H9   H10  H11
CONECT      C18    4 C17  H12  H13  H14
CONECT      C17    4 C20  C19  C18  O16
CONECT      C14    3 N11  O15  O16
CONECT      C1     3 C2   C6   H15
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C2   C4   H17
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C13    4 C12  C9   H18  H19
CONECT      C12    4 C13  N11  H20  H21
CONECT      C6     3 C1   C5   H22
CONECT      C8     3 C9   N7   O21
CONECT      C10    4 C22  C9   N11  H23
CONECT      C9     4 C5   C13  C8   C10
CONECT      N7     3 C4   C8   H24
CONECT      N11    3 C14  C12  C10
CONECT      O15    1 C14
CONECT      O16    2 C17  C14
CONECT      O21    1 C8
CONECT      H1     1 C27
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C24
CONECT      H5     1 C23
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C6
CONECT      H23    1 C10
CONECT      H24    1 N7
END   
HET    D40             51
HETNAM     D40 ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-
HETNAM   2 D40 spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
FORMUL      D40    C22 H24 N2 O3

RESIDUE   D41     41
CONECT      O      1 C13
CONECT      C13    3 O    N2   C12
CONECT      N2     3 C13 H21N H22N
CONECT      C12    3 C13  C11  C14
CONECT      C11    3 C12  C10  H11
CONECT      C14    3 C12  N3   N4
CONECT      N3     3 C14 H31N H32N
CONECT      N4     2 C14  C15
CONECT      C15    3 N4   N5   C10
CONECT      N5     2 C15  C4
CONECT      C4     3 N5   C1   N
CONECT      C1     4 C4   C3   C2   C
CONECT      C3     4 C1  H31C H32C H33C
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C10    3 C11  C15  C5
CONECT      C5     3 C10  N    C6
CONECT      N      2 C4   C5
CONECT      C6     3 C5   N1   C7
CONECT      N1     3 C6   C9   H1
CONECT      C9     3 N1   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H11    1 C11
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    D41             41
HETNAM     D41 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyr
HETNAM   2 D41 imidine-6-carboxamide
FORMUL      D41    C16 H18 N6 O1

RESIDUE   D42     54
CONECT      C1     4 C2   N6   H11  H12
CONECT      C2     4 C1   N3  H21A  H22
CONECT      N3     3 C2   C4   N19
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C1   C5   C15
CONECT      C15    4 N6  H151 H152 H153
CONECT      N19    3 N3   C20  H19
CONECT      C20    3 N19  N21  O47
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C22  C26  C33
CONECT      C31    3 C26  C32  N34
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C27  C32  O50
CONECT      N34    2 C31  N35
CONECT      N35    3 N34  C36  H35
CONECT      C36    3 C32  N35  C37
CONECT      C37    3 C36  S38  C41
CONECT      S38    2 C37  C39
CONECT      C39    3 S38  N40  C46
CONECT      N40    2 C39  C41
CONECT      C41    3 C37  N40  C42
CONECT      C42    4 C41 H421 H422 H423
CONECT      C46    4 C39 H461 H462 H463
CONECT      O47    1 C20
CONECT      O50    1 C33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H35    1 N35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    D42             54
HETSYN     D42 DPH-042562
HETNAM     D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO
HETNAM   2 D42 [1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA
FORMUL      D42    C21 H23 N7 O2 S1

RESIDUE   D43     50
CONECT      C10    4 N11  C9   C22  H1
CONECT      C13    4 C9   C12  H2   H3
CONECT      C17    4 C20  O16  C18  C19
CONECT      C20    4 C17  H4   H5   H6
CONECT      C24    4 C22  H7   H8   H9
CONECT      N11    3 C10  C14  C12
CONECT      C14    3 N11  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C17  C14
CONECT      C18    4 C17  H10  H11  H12
CONECT      C1     3 C2   C6   H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C2   C4   H15
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H16
CONECT      N7     3 C4   C8   H17
CONECT      C8     3 N7   C9   O21
CONECT      C9     4 C10  C13  C5   C8
CONECT      C12    4 C13  N11  H18  H19
CONECT      C19    4 C17  H20  H21  H22
CONECT      O21    1 C8
CONECT      C22    4 C10  C24  C23  H23
CONECT      C23    4 C22  H24  H25  H26
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C6
CONECT      H17    1 N7
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
END   
HET    D43             50
HETNAM     D43 ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-
HETNAM   2 D43 2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylat
HETNAM   3 D43 e
FORMUL      D43    C19 H26 N2 O3

RESIDUE   D44     38
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C12
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C9   C5
CONECT      C9     3 C4   C8   H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C4   C6   C10
CONECT      C10    4 C5   C11  H6   H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C2   S13  H11  H12
CONECT      S13    2 C12  C14
CONECT      C14    3 S13  N18  N15
CONECT      N18    3 C14  C17  H13
CONECT      C17    3 N18  N22  C16
CONECT      N22    2 C17  C21
CONECT      C21    3 N22  C20  H14
CONECT      C20    3 C21  C19  H15
CONECT      C19    3 C20  C16  H16
CONECT      C16    3 C17  C19  N15
CONECT      N15    2 C14  C16
CONECT      H1     1 N3
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N18
CONECT      H14    1 C21
CONECT      H15    1 C20
CONECT      H16    1 C19
END   
HET    D44             38
HETNAM     D44 N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfa
HETNAM   2 D44 nyl)acetamide
FORMUL      D44    C16 H16 N4 O1 S1

RESIDUE   D45     50
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 N1   H4   H5   H6
CONECT      C12    3 C13  C11  N3
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C10  C15
CONECT      N1     3 C5   C7   C8
CONECT      C8     4 N1   N2   H8   H9
CONECT      N2     3 C8   S1   H10
CONECT      S1     4 C4   N2   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C9     4 C1   C10  H11  H12
CONECT      C10    4 C14  C9   H13  H14
CONECT      C11    3 C12  C16  S2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N3     3 C12  C17  C18
CONECT      C17    4 N3   N4   H17  H18
CONECT      N4     3 C17  S2   H19
CONECT      S2     4 C11  N4   O3   O4
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C18    4 N3   H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C13
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N4
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
END   
HET    D45             50
HETNAM     D45 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4
HETNAM   2 D45 -benzothiadiazine 1,1-dioxide)
FORMUL      D45    C18 H22 N4 O4 S2

RESIDUE   D46     48
CONECT      C1     3 C2   C6   H1
CONECT      CL1    1 C17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O11
CONECT      C10    3 C9   S16  C19
CONECT      O11    1 C9
CONECT      N12    3 C4   C13 HN12
CONECT      C13    3 N12  C14  O15
CONECT      C14    3 C13  N20  S23
CONECT      O15    1 C13
CONECT      S16    2 C10  C17
CONECT      C17    3 CL1  S16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C10  C18  H19
CONECT      N20    2 C14  C21
CONECT      C21    3 N20  C22  C27
CONECT      C22    3 C21  S23  C24
CONECT      S23    2 C14  C22
CONECT      C24    4 C22  N25  H24 H24A
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C21  C26  H27 H27A
CONECT      C28    4 N25  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT     HN12    1 N12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    D46             48
HETNAM     D46 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)ph
HETNAM   2 D46 enyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]py
HETNAM   3 D46 ridine-2-carboxamide
FORMUL      D46    C20 H19 Cl1 N4 O2 S2

RESIDUE   D47     54
CONECT      C4     3 C5   C3  CL35
CONECT      C14    3 C8   N13  O15
CONECT      C5     3 C4   C6   S7
CONECT      C6     3 C5   C1   H1
CONECT      C11    4 C9   C12  H2   H3
CONECT      C8     4 C14  C9   S7   H4
CONECT      C9     3 C11  C8   O10
CONECT      C12    4 C11  N13  C16  C21
CONECT      C3     3 C4   C2   H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C3   C1   H7
CONECT      S7     2 C5   C8
CONECT      O10    1 C9
CONECT      N13    3 C14  C12  H8
CONECT      O15    1 C14
CONECT      C16    3 C12  C17  C20
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  S19  H10
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H11
CONECT      C21    3 C12  C22  N26
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  N26  N27
CONECT      N26    2 C21  C25
CONECT      N27    3 C25  C28  H15
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  C32  F34
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C28  C32  H19
CONECT      F34    1 C31
CONECT     CL35    1 C4
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C8
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 N13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 N27
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C32
CONECT      H19    1 C33
END   
HET    D47             54
HETNAM     D47 (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophe
HETNAM   2 D47 nyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4
HETNAM   3 D47 -dione
FORMUL      D47    C26 H19 Cl1 F1 N3 O2 S2

RESIDUE   D48     20
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C1   C9   O2
CONECT      O2     2 C10  H8
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 O2
END   
HET    D48             20
HETNAM     D48 naphthalene-2,3-diol
FORMUL      D48    C10 H8 O2

RESIDUE   D49     69
CONECT      O7     2 C8   C17
CONECT      C8     4 O7   C9   H2   H3
CONECT      C9     4 C8   O35  C36  H4
CONECT      O10    2 C11  C37
CONECT      C11    3 O10  C1   C5
CONECT      O35    2 C9   H8
CONECT      C36    4 C9   C37  H9   H10
CONECT      C37    4 O10  C36  H11  H12
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H8     1 O35
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C37
CONECT      H12    1 C37
CONECT      C1     3 C11  C2   H1
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C11  C4   H7
CONECT      C13    3 C3   N1   N2
CONECT      N1     3 C13  C7   H13
CONECT      C7     3 N1   C10  C15
CONECT      C10    3 C7   N2   C6
CONECT      N2     2 C13  C10
CONECT      C6     3 C10  C12  H14
CONECT      C12    3 C6   C14  H15
CONECT      C14    3 C12  C15  C16
CONECT      C15    3 C7   C14  H16
CONECT      C16    3 C14  O2   O1
CONECT      O2     2 C16  H17
CONECT      O1     1 C16
CONECT      C17    3 O7   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C32
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C17  C21  H21
CONECT      C32    3 C20  N3   N4
CONECT      N3     3 C32  C24  H22
CONECT      C24    3 N3   C25  C30
CONECT      C25    3 C24  N4   C27
CONECT      N4     2 C32  C25
CONECT      C27    3 C25  C28  H23
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C24  C29  H25
CONECT      C31    3 C28  O3   O4
CONECT      O3     1 C31
CONECT      O4     2 C31  H26
CONECT      H1     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H13    1 N1
CONECT      H14    1 C6
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 O2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 N3
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 O4
END   
HET    D49             69
HETNAM     D49 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)p
HETNAM   2 D49 henoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5
HETNAM   3 D49 -carboxylic acid
FORMUL      D49    C32 H26 N4 O7

RESIDUE   D4A     53
CONECT      C4     3 C6   C16  H1
CONECT      C14    3 C15  S33  H2
CONECT      C5     3 C7   C16  H3
CONECT      C6     3 C4   C17  H4
CONECT      C11    3 C3   C21  H5
CONECT      C7     3 C5   C17  H6
CONECT      C8     3 C1   C18  H7
CONECT      C9     3 C2   C19  H8
CONECT      C10    3 C3   C20  H9
CONECT      C12    3 C13  C15  H10
CONECT      C13    3 C12  S33  H11
CONECT      C3     3 C11  C10  H12
CONECT      C1     3 C8   C2   H13
CONECT      C2     3 C9   C1   H14
CONECT      C15    3 C14  C12  C26
CONECT      C16    3 C4   C5   N28
CONECT      C17    3 C6   C7   F32
CONECT      C18    3 C8   C19  S34
CONECT      C19    3 C9   C18 CL35
CONECT      C20    3 C10  C26  N27
CONECT      C21    3 C11  N27  N28
CONECT      C22    3 C23  C24  S34
CONECT      C23    3 C22  C25  O31
CONECT      C24    3 C22  O29  O30
CONECT      C25    4 C23  C26  H15  H16
CONECT      C26    4 C15  C20  C25  O30
CONECT      N27    2 C20  C21
CONECT      N28    3 C16  C21  H17
CONECT      O29    1 C24
CONECT      O30    2 C24  C26
CONECT      O31    2 C23  H18
CONECT      F32    1 C17
CONECT      S33    2 C14  C13
CONECT      S34    2 C18  C22
CONECT     CL35    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 N28
CONECT      H18    1 O31
END   
HET    D4A             53
HETNAM     D4A (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl
HETNAM   2 D4A )amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-di
HETNAM   3 D4A hydro-2H-pyran-2-one
FORMUL      D4A    C26 H18 Cl1 F1 N2 O3 S2

RESIDUE   D4B     48
CONECT      O      2 C1'  C4'
CONECT      C1'    4 O    C2'  N3   H1'
CONECT      C10    3 C11  C9   H2
CONECT      C11    3 C10  C14  H11
CONECT      C12    3 C13  C9   H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C11  C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  H16
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3' H2'A H2'B
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4     3 C5   N3   H4
CONECT      C4'    4 O    C3'  C5'  H4'
CONECT      C5     3 C4   C6   C7
CONECT      C5'    4 C4'  O1  H5'B H5'A
CONECT      C6     3 C5   N1   N6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     3 C10  C12  C8
CONECT      N1     2 C2   C6
CONECT      N3     3 C1'  C2   C4
CONECT      N6     3 C6   HN2  HN1
CONECT      O1     2 C5'  P
CONECT      O2     1 C2
CONECT      OP1    1 P
CONECT      O3'    2 C3'  H3
CONECT      P      4 O1   OP1  OP2  OP3
CONECT      OP2    2 P    HP2
CONECT      H1'    1 C1'
CONECT      H2     1 C10
CONECT      H11    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C16
CONECT     H2'A    1 C2'
CONECT     H2'B    1 C2'
CONECT      H3'    1 C3'
CONECT      H4     1 C4
CONECT      H4'    1 C4'
CONECT     H5'B    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN2    1 N6
CONECT      HN1    1 N6
CONECT      H3     1 O3'
xxCONECT      HP2    1 OP2
CONECT      OP3    2 P    HP3
xxCONECT      HP3    1 OP3
END   
HET    D4B             48
HETNAM     D4B [(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)
HETNAM   2 D4B ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxo
HETNAM   3 D4B lan-2-yl]methyl dihydrogen phosphate
FORMUL      D4B    C19 H18 N3 O7 P1

RESIDUE   D4C     37
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C8     4 C1   N15  H4   H5
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C17  C12  C14
CONECT      C17    3 C13  C16  H7
CONECT      C20    3 N19  N21  N23
CONECT      C1     3 C6   C8   C2
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C13  C11  N15
CONECT      C14    3 C13  C18  C9
CONECT      C16    3 C17  N15  H9
CONECT      C18    3 C14  N19  N22
CONECT      C2     3 C1   C3   F7
CONECT      C3     3 C4   C2   H10
CONECT      C9     3 C10  C14  N21
CONECT      F7     1 C2
CONECT      N15    3 C8   C12  C16
CONECT      N19    2 C20  C18
CONECT      N21    2 C20  C9
CONECT      N22    3 C18  H11  H12
CONECT      N23    3 C20  H13  H14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C17
CONECT      H8     1 C11
CONECT      H9     1 C16
CONECT      H10    1 C3
CONECT      H11    1 N22
CONECT      H12    1 N22
CONECT      H13    1 N23
CONECT      H14    1 N23
END   
HET    D4C             37
HETNAM     D4C 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3
HETNAM   2 D4C -diamine
FORMUL      D4C    C17 H14 F1 N5

RESIDUE   D4D     38
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    1 PB
CONECT      O3B    2 PB  H3BO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  C2' H3'C
CONECT      C2'    3 C3'  C1' H2'C
CONECT      C1'    4 O4'  C2'  N1  H1'C
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H66
xxCONECT     H2AO    1 O2A
xxCONECT     H1BO    1 O1B
xxCONECT     H3BO    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H2'C    1 C2'
CONECT     H1'C    1 C1'
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H66    1 C6
END   
HET    D4D             38
HETNAM     D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
FORMUL      D4D    C10 H14 N2 O10 P2

RESIDUE   D4E     73
CONECT      C10    4 C9   C11  H1   H2
CONECT      C2     3 N3   O1   N34
CONECT      C4     4 N3   C5   H3   H4
CONECT      C6     3 N7   O33  C5
CONECT      C9     4 C10  C8   C46  H5
CONECT      N3     3 C2   C4   C17
CONECT      O1     1 C2
CONECT      F42    1 C38
CONECT      C38    4 F42  F40  F41  C37
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      C37    4 C38  C36  H6   H7
CONECT      C36    4 C37  C35  H8   H9
CONECT      C35    4 C36  N34  H10  H11
CONECT      N34    3 C2   C35  H12
CONECT      C17    4 N3   N7   C18  H13
CONECT      N7     3 C6   C17  C8
CONECT      O33    1 C6
CONECT      C5     4 C4   C6   H14  H15
CONECT      C18    4 C17  N19  H16  H17
CONECT      N19    3 C18  C31  C20
CONECT      C31    3 N19  O32  C8
CONECT      O32    1 C31
CONECT      C8     4 C9   N7   C31  H18
CONECT      C46    4 C9   H19  H20  H21
CONECT      C11    4 C10  H22  H23  H24
CONECT      C20    4 N19  C51  C21  H25
CONECT      C51    4 C20  H26  H27  H28
CONECT      C21    3 C20  C30  C22
CONECT      C30    3 C21  C29  H29
CONECT      C29    3 C30  C28  H30
CONECT      C28    3 C29  C27  H31
CONECT      C27    3 C28  C22  C26
CONECT      C22    3 C21  C27  C23
CONECT      C26    3 C27  C25  H32
CONECT      C25    3 C26  C24  H33
CONECT      C24    3 C25  C23  H34
CONECT      C23    3 C22  C24  H35
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C9
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 C35
CONECT      H11    1 C35
CONECT      H12    1 N34
CONECT      H13    1 C17
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C8
CONECT      H19    1 C46
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C20
CONECT      H26    1 C51
CONECT      H27    1 C51
CONECT      H28    1 C51
CONECT      H29    1 C30
CONECT      H30    1 C29
CONECT      H31    1 C28
CONECT      H32    1 C26
CONECT      H33    1 C25
CONECT      H34    1 C24
CONECT      H35    1 C23
END   
HET    D4E             73
HETNAM     D4E (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-yle
HETNAM   2 D4E thyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)bu
HETNAM   3 D4E tyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1
HETNAM   4 D4E -carboxamide
FORMUL      D4E    C28 H35 F3 N4 O3

RESIDUE   D4F     60
CONECT      C13    3 C12  C14  H1
CONECT      C24    4 C23  C25  O28  H2
CONECT      C26    4 C25  C27  O39  H3
CONECT      C1     4 C2   S5   H4   H5
CONECT      C2     4 C1   C16  N3   H6
CONECT      C4     3 C6   N3   S5
CONECT      C6     3 C4   N7   S10
CONECT      C8     3 C9   C14  N7
CONECT      C9     3 C8   C11  S10
CONECT      C11    3 C9   C12  H8
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C8   H9
CONECT      C16    3 C2   O17  O18
CONECT      C23    4 C24  O22  H10  H11
CONECT      C25    4 C24  C26  O40  H12
CONECT      C27    4 C26  N29  O28  H13
CONECT      C30    3 N29  N31  H14
CONECT      C32    3 C33  C37  N31
CONECT      C33    3 C32  N29  N34
CONECT      C35    3 N34  N36  H15
CONECT      C37    3 C32  N36  N38
CONECT      N3     2 C2   C4
CONECT      N7     2 C6   C8
CONECT      N29    3 C27  C30  C33
CONECT      N31    2 C30  C32
CONECT      N34    2 C33  C35
CONECT      N36    2 C35  C37
CONECT      N38    3 C37  H18  H19
CONECT      O15    2 C12  H20
CONECT      O17    1 C16
CONECT      O18    2 C16  P19
CONECT      O20    2 P19  H21
CONECT      O21    1 P19
CONECT      O22    2 C23  P19
CONECT      O28    2 C24  C27
CONECT      O39    2 C26  H22
CONECT      O40    2 C25  H23
CONECT      P19    4 O18  O20  O21  O22
CONECT      S5     2 C1   C4
CONECT      S10    2 C6   C9
CONECT      H1     1 C13
CONECT      H2     1 C24
CONECT      H3     1 C26
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C30
CONECT      H15    1 C35
CONECT      H18    1 N38
CONECT      H19    1 N38
CONECT      H20    1 O15
xxCONECT      H21    1 O20
CONECT      H22    1 O39
CONECT      H23    1 O40
END   
HET    D4F             60
HETSYN     D4F Luciferyl adenylate
HETNAM     D4F [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 D4F oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxid
HETNAM   3 D4F anyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-
HETNAM   4 D4F carboxylate
FORMUL      D4F    C21 H20 N7 O9 P1 S2

RESIDUE   D4G     22
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   N_1  H2
CONECT      N_1    2 C2   C1
CONECT      C1     3 N_1  C5   H1
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C3   C5   S_1
CONECT      S_1    2 C4   S_2
CONECT      S_2    2 S_1  C6
CONECT      C6     3 S_2  C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N_2  H8
CONECT      N_2    2 C8   C9
CONECT      C9     3 N_2  C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    D4G             22
HETNAM     D4G 4,4'-DIPYRIDYL DISULFIDE
FORMUL      D4G    C10 H8 N2 S2

RESIDUE   D4H     40
CONECT      C14    4 C15  N13  H1   H2
CONECT      C10    3 C11  C09  H3
CONECT      C11    3 C10  C06  H4
CONECT      C12    4 C05  C16  N13  H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    3 C01  C03  C19
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  C17
CONECT      C05    4 C12  C04  C06  H10
CONECT      C06    3 C11  C05  C07
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C10  C08  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C12  C15  H16  H17
CONECT      C17    3 C04  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C02  C18  H20
CONECT      N13    3 C14  C12  H21
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 N13
END   
HET    D4H             40
HETNAM     D4H (2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrol
HETNAM   2 D4H idine
FORMUL      D4H    C18 H21 N1

RESIDUE   D4I    101
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H5   H6   H7
CONECT      N2     3 C7   C2   H8
CONECT      C3     4 C4   O3   C2   H9
CONECT      CBT    4 CBS  H10  H11  H12
CONECT      CBS    3 CBT  OBU  NBR
CONECT      OBU    1 CBS
CONECT      NBR    3 CBS  CBL  H13
CONECT      CBL    4 NBR  CBK  CBM  H14
CONECT      CBK    4 CBL  OBV  OBJ  H15
CONECT      OBV    2 CBK  CCB
CONECT      CCB    4 OBV  H16  H17  H18
CONECT      OBJ    2 CBK  CBI
CONECT      CBI    4 OBJ  CBP  CBN  H19
CONECT      CBP    4 CBI  OBQ  H20  H21
CONECT      OBQ    2 CBP  CBW
CONECT      CBW    4 OBQ  CBY  CBX  OBO
CONECT      CBY    4 CBW  H22  H23  H24
CONECT      CBX    3 CBW  OCA  OBZ
CONECT      OCA    1 CBX
CONECT      OBZ    2 CBX  H25
CONECT      OBO    2 CBW  CBN
CONECT      CBN    4 CBI  OBO  CBM  H26
CONECT      CBM    4 CBL  CBN  OBD  H27
CONECT      OBD    2 CBM  CAW
CONECT      CAW    4 OBD  CAX  OAV  H28
CONECT      CAX    4 CAW  CAY  NBE  H29
CONECT      CAY    4 CAX  OBA  CAZ  H30
CONECT      OBA    2 CAY  H31
CONECT      NBE    3 CAX  CBF  H32
CONECT      CBF    3 NBE  OBH  CBG
CONECT      OBH    1 CBF
CONECT      CBG    4 CBF  H33  H34  H35
CONECT      OAV    2 CAW  CAU
CONECT      CAU    4 OAV  CBB  CAZ  H36
CONECT      CBB    4 CAU  OBC  H37  H38
CONECT      OBC    2 CBB  H39
CONECT      CAZ    4 CAY  CAU  O1   H40
CONECT      O1     2 CAZ  C1
CONECT      C1     4 O1   O5   C2   H41
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   CAO
CONECT      CAO    4 O6   CAQ  CAP  O4
CONECT      CAQ    4 CAO  H42  H43  H44
CONECT      CAP    3 CAO  OAS  OAR
CONECT      OAS    1 CAP
CONECT      OAR    2 CAP  H45
CONECT      O4     2 C4   CAO
CONECT      O3     2 C3   H46
CONECT      C2     4 N2   C3   C1   H47
CONECT      O7     1 C7
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 C3
CONECT      H10    1 CBT
CONECT      H11    1 CBT
CONECT      H12    1 CBT
CONECT      H13    1 NBR
CONECT      H14    1 CBL
CONECT      H15    1 CBK
CONECT      H16    1 CCB
CONECT      H17    1 CCB
CONECT      H18    1 CCB
CONECT      H19    1 CBI
CONECT      H20    1 CBP
CONECT      H21    1 CBP
CONECT      H22    1 CBY
CONECT      H23    1 CBY
CONECT      H24    1 CBY
CONECT      H25    1 OBZ
CONECT      H26    1 CBN
CONECT      H27    1 CBM
CONECT      H28    1 CAW
CONECT      H29    1 CAX
CONECT      H30    1 CAY
CONECT      H31    1 OBA
CONECT      H32    1 NBE
CONECT      H33    1 CBG
CONECT      H34    1 CBG
CONECT      H35    1 CBG
CONECT      H36    1 CAU
CONECT      H37    1 CBB
CONECT      H38    1 CBB
CONECT      H39    1 OBC
CONECT      H40    1 CAZ
CONECT      H41    1 C1
CONECT      H42    1 CAQ
CONECT      H43    1 CAQ
CONECT      H44    1 CAQ
CONECT      H45    1 OAR
CONECT      H46    1 O3
CONECT      H47    1 C2
END   
HET    D4I            101
HETNAM     D4I methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-d
HETNAM   2 D4I eoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-b
HETNAM   3 D4I eta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-c
HETNAM   4 D4I arboxyethylidene]-2-deoxy-beta-D-mannopyranoside
FORMUL      D4I    C31 H47 N3 O20

RESIDUE   D4J     53
CONECT      C4     3 C7   C3   H1
CONECT      C14    3 N13  C15  O27
CONECT      C5     3 C6   C2   H2
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C12  N10  C33
CONECT      C7     3 C4   C6   O8
CONECT      C9     3 O8   N10  C35
CONECT      C12    4 C11  N13  C26  C28
CONECT      C3     3 C4   C2   H4
CONECT      F1     1 C2
CONECT      C2     3 C5   C3   F1
CONECT      O8     2 C7   C9
CONECT      N10    2 C11  C9
CONECT      N13    3 C14  C12  H5
CONECT      C15    3 C14  S16  C24
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C22
CONECT      C18    3 C17  C19 CL23
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C17  C21  H9
CONECT     CL23    1 C18
CONECT      C24    3 C15  O25  C26
CONECT      O25    2 C24  H10
CONECT      C26    4 C12  C24  H11  H12
CONECT      O27    1 C14
CONECT      C28    3 C12  C29  C32
CONECT      C29    3 C28  S30  H13
CONECT      S30    2 C29  C31
CONECT      C31    3 S30  C32  H14
CONECT      C32    3 C28  C31  H15
CONECT      C33    3 C11  C34  H16
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C9   C34  H18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 N13
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 O25
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C35
END   
HET    D4J             53
HETNAM     D4J (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-
HETNAM   2 D4J 4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]
HETNAM   3 D4J -6(1H)-one
FORMUL      D4J    C26 H18 Cl1 F1 N2 O3 S2

RESIDUE   D4K     41
CONECT      C14    3 C13  C09  H1
CONECT      C10    3 C11  C09  H2
CONECT      C13    3 C14  C12  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C13  C11  H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      C03    3 C04  C20  O02
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C06  C08  C20
CONECT      C08    4 C07  C09  C15  H12
CONECT      C09    3 C14  C10  C08
CONECT      C15    4 C08  C19  N16  H13
CONECT      C17    4 C18  N16  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C15  C18  H18  H19
CONECT      C20    3 C03  C07  H20
CONECT      N16    3 C15  C17  H21
CONECT      O02    2 C01  C03
CONECT      H1     1 C14
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C08
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N16
END   
HET    D4K             41
HETNAM     D4K (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrro
HETNAM   2 D4K lidine
FORMUL      D4K    C18 H21 N1 O1

RESIDUE   D4L     62
CONECT      C21    4 C7   H1   H2   H3
CONECT      C7     3 C21  C9   C8
CONECT      C9     3 C7   C10  H4
CONECT      C10    3 C9   C5   H5
CONECT      C5     3 C10  N3   C6
CONECT      N3     2 C5   C1
CONECT      C1     3 N3   C20  C2
CONECT      C20    4 C1   H6   H7   H8
CONECT      C8     3 C7   C6   H9
CONECT      C6     3 C5   C8   N4
CONECT      N4     2 C6   C2
CONECT      C2     3 C1   N4   C11
CONECT      C11    3 C2   C19  N18
CONECT      C19    3 C11  C12  H10
CONECT      C12    3 C19  N14  N13
CONECT      N14    2 C12  C16
CONECT      C16    3 N14  N24  C17
CONECT      N24    3 C16  C26  C25
CONECT      C26    4 N24  C28  H11  H12
CONECT      C28    4 C26  C27  H13  H14
CONECT      C27    4 C28  C25  H15  H16
CONECT      C25    4 N24  C27  H17  H18
CONECT      C17    3 C16  C15  H19
CONECT      C15    3 C17  N13  N22
CONECT      N13    3 C12  C15  N18
CONECT      N18    2 C11  N13
CONECT      N22    3 C15  C23  H20
CONECT      C23    4 N22  C33  C31  H21
CONECT      C33    4 C23  C32  H22  H23
CONECT      C32    4 C33  O30  H24  H25
CONECT      O30    2 C32  C29
CONECT      C29    4 O30  C31  H26  H27
CONECT      C31    4 C23  C29  H28  H29
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C8
CONECT      H10    1 C19
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C17
CONECT      H20    1 N22
CONECT      H21    1 C23
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C31
CONECT      H29    1 C31
END   
HET    D4L             62
HETNAM     D4L 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrr
HETNAM   2 D4L olidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
FORMUL      D4L    C25 H29 N7 O1

RESIDUE   D4M     33
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  O5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT     HOP2    1 OP2
CONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
END   
HET    D4M             33
HETSYN     D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE;
HETSYN   2 D4M  2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE
HETNAM     D4M [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-
HETNAM   2 D4M YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      D4M    C10 H13 N2 O7 P

RESIDUE   D4N     56
CONECT      O1     1 C3
CONECT      C1     4 C3   C6   C14  C23
CONECT      C2     4 C5   F4   F1   F3
CONECT      C3     3 O1   C1   N1
CONECT      C5     4 C2   C7   C8   O6
CONECT      C6     4 C1   C14  H6   H6A
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C1   C6   H14 H14A
CONECT      C18    4 N17  C19  H18 H18A
CONECT      F4     1 C2
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      O6     2 C5   HO6
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 C18  S14  C22
CONECT      C22    4 N17  C68  C21  H22
CONECT      C68    4 C22  H68 H68A H68B
CONECT      C21    4 C22  N20  H21 H21A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C21  C19  C23
CONECT      C23    4 C1   N20  H23 H23A
CONECT      N1     3 C3   HN1 HN1A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HO6    1 O6
CONECT      H22    1 C22
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    D4N             56
HETNAM     D4N 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy
HETNAM   2 D4N -1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cy
HETNAM   3 D4N clopropanecarboxamide
FORMUL      D4N    C19 H26 F3 N3 O4 S1

RESIDUE   D4O     43
CONECT      C15    4 C11  C14  H1   H2
CONECT      C12    4 C13  C16  C17  H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C16    4 C12  H6   H7   H8
CONECT      C17    4 C12  C11  H9   H10
CONECT      C10    4 C11  C7   H11  H12
CONECT      C1     3 C2   C9   O1
CONECT      C11    4 C15  C17  C10  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   C9
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C10  C6   O3   H20
CONECT      C8     3 C9   O3   O4
CONECT      C9     3 C1   C5   C8
CONECT      O1     2 C1   H21
CONECT      O2     2 C3   H22
CONECT      O3     2 C7   C8
CONECT      O4     1 C8
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C2
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 O1
CONECT      H22    1 O2
END   
HET    D4O             43
HETNAM     D4O (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,
HETNAM   2 D4O 8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
FORMUL      D4O    C17 H22 O4

RESIDUE   D4P     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    D4P             21
HETNAM     D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      D4P    C8 H9 N1 O3

RESIDUE   D4Q     45
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C8   C6   H3
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  S
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  N    H4
CONECT      C12    3 C8   N    N1
CONECT      C13    4 C14  N1   C17  H5
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C15  N2   H10  H11
CONECT      O      1 C18
CONECT      C18    3 C10  O    N3
CONECT      N3     3 C18  H12  H13
CONECT      S      2 C9   C6
CONECT      C6     3 C2   C7   S
CONECT      C4     3 C3   F    C5
CONECT      F      1 C4
CONECT      C5     3 C4   C    H14
CONECT      C      3 C1   C5   H15
CONECT      N      2 C11  C12
CONECT      N1     3 C12  C13  H16
CONECT      C17    4 C13  N2   H17  H18
CONECT      N2     3 C16  C17  H19
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N3
CONECT      H13    1 N3
CONECT      H14    1 C5
CONECT      H15    1 C
CONECT      H16    1 N1
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N2
END   
HET    D4Q             45
HETNAM     D4Q 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thi
HETNAM   2 D4Q eno[3,2-c]pyridine-7-carboxamide
FORMUL      D4Q    C19 H19 F1 N4 O1 S1

RESIDUE   D4R     44
CONECT      CAV    4 OAB  H1   H2   H3
CONECT      OAB    2 CAV  CAL
CONECT      CAL    3 OAB  CAR  CAF
CONECT      CAR    3 CAL  CAO  H4
CONECT      CAO    3 CAR  CAH  H5
CONECT      CAH    3 CAO  CAI  CAE
CONECT      CAI    4 CAH  CAN  NAD  H6
CONECT      CAN    4 CAI  CAK  H7   H8
CONECT      NAD    3 CAI  CAU  CAQ
CONECT      CAU    4 NAD  H10  H11  H12
CONECT      CAQ    4 NAD  CAM  H13  H14
CONECT      CAM    4 CAQ  CAE  H15  H16
CONECT      CAE    4 CAH  CAM  CAF  CAG
CONECT      CAF    4 CAL  CAE  OAA  H17
CONECT      OAA    2 CAF  CAJ
CONECT      CAJ    3 OAA  CAG  CAP
CONECT      CAG    3 CAE  CAJ  CAK
CONECT      CAK    3 CAN  CAG  CAS
CONECT      CAS    3 CAK  CAT  H18
CONECT      CAT    3 CAS  CAP  H19
CONECT      CAP    3 CAJ  CAT  OAC
CONECT      OAC    2 CAP  CAW
CONECT      CAW    4 OAC  H20  H21  H22
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAR
CONECT      H5     1 CAO
CONECT      H6     1 CAI
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H10    1 CAU
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAF
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CAW
CONECT      H21    1 CAW
CONECT      H22    1 CAW
END   
HET    D4R             44
HETSYN     D4R Thebaine
HETNAM     D4R (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahyd
HETNAM   2 D4R ro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
FORMUL      D4R    C19 H21 N1 O3

RESIDUE   D4S     44
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  C20  O27
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C2   S8
CONECT      C9     3 C10  S8   C28
CONECT      C10    3 C9   C13  O11
CONECT      C13    4 C14  C10  H4   H5
CONECT      C3     3 C4   C2   H6
CONECT      CL1    1 C2
CONECT      C2     3 C7   C3   CL1
CONECT      S8     2 C7   C9
CONECT      O11    2 C10  H12
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  S17  H7
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H8
CONECT      C19    3 C15  C18  H9
CONECT      C20    3 C14  C21  C26
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  N23  C24
CONECT      N23    3 C22  H11  H13
CONECT      C24    3 C22  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C20  C25  H16
CONECT      O27    2 C14  C28
CONECT      C28    3 C9   O27  O29
CONECT      O29    1 C28
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C3
CONECT      H12    1 O11
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C21
CONECT      H11    1 N23
CONECT      H13    1 N23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
END   
HET    D4S             44
HETNAM     D4S (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-h
HETNAM   2 D4S ydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
FORMUL      D4S    C21 H16 Cl1 N1 O3 S2

RESIDUE   D4T     43
CONECT      PC     4 O1C  O2C  O3C  O7'
CONECT      O1C    2 PC  H1CO
CONECT      O2C    2 PC  H2CO
CONECT      O3C    1 PC
CONECT      O7'    2 PC   PB
CONECT      PB     4 O7'  O1B  O2B  O6'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  H2BO
CONECT      O6'    2 PB   PA
CONECT      PA     4 O6'  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2' H1'C
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H66
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  HCA1 HCA2 HCA3
CONECT      C2'    3 C1'  C3' H2'C
CONECT      C3'    3 C4'  C2' H3'C
xxCONECT     H1CO    1 O1C
xxCONECT     H2CO    1 O2C
xxCONECT     H2BO    1 O2B
xxCONECT     H2AO    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      H66    1 C6
CONECT      HN3    1 N3
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H2'C    1 C2'
CONECT     H3'C    1 C3'
END   
HET    D4T             43
HETNAM     D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
FORMUL      D4T    C10 H15 N2 O13 P3

RESIDUE   D4U     40
CONECT      C10    4 C11  C7   H1   H2
CONECT      C11    4 C10  C15  C17  H3
CONECT      C1     3 C2   C9   O1
CONECT      C12    4 C13  C17  H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C11  C14  H10  H11
CONECT      C17    4 C11  C12  H12  H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C4   C6   C9
CONECT      C6     4 C5   C7   H16  H17
CONECT      C7     4 C10  C6   O3   H18
CONECT      C8     3 C9   O3   O4
CONECT      C9     3 C1   C5   C8
CONECT      O1     2 C1   H19
CONECT      O2     2 C3   H20
CONECT      O3     2 C7   C8
CONECT      O4     1 C8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C2
CONECT      H15    1 C4
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 O1
CONECT      H20    1 O2
END   
HET    D4U             40
HETNAM     D4U (3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihy
HETNAM   2 D4U droisochromen-1-one
FORMUL      D4U    C16 H20 O4

RESIDUE   D4V     15
CONECT      C4     3 C3   N    H5
CONECT      C5     3 C1   O    N
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C5   C2   C
CONECT      O      2 C5   H7
CONECT      C      4 C1   H1   H2   H
CONECT      N      2 C4   C5
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H7     1 O
END   
HET    D4V             15
HETSYN     D4V (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY
HETSYN   2 D4V L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
HETNAM     D4V 3-methylpyridin-2-ol
FORMUL      D4V    C6 H7 N1 O1

RESIDUE   D4W     31
CONECT      C1     3 C3   N2   C4
CONECT      C3     3 C1   C7   C8
CONECT      N6     2 C9   N2
CONECT      C7     3 C3   C12  H1
CONECT      C8     3 C3   C13  O19
CONECT      C9     3 N6   C4   H2
CONECT      C10    3 C14  C5   H3
CONECT      C11    3 C15  C5   CL1
CONECT      C12    3 C7   C16  H4
CONECT      C13    3 C8   C16  H5
CONECT      C14    3 C10  C17  H6
CONECT      C15    3 C11  C17  H7
CONECT      C16    3 C12  C13  O20
CONECT      N2     3 C1   N6   C5
CONECT      C4     3 C1   C9   H8
CONECT      C5     3 C10  C11  N2
CONECT      C17    3 C14  C15  H9
CONECT      CL1    1 C11
CONECT      O19    2 C8   H10
CONECT      O20    2 C16  H11
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C4
CONECT      H9     1 C17
CONECT      H10    1 O19
CONECT      H11    1 O20
END   
HET    D4W             31
HETNAM     D4W 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
FORMUL      D4W    C15 H11 Cl1 N2 O2

RESIDUE   D4X     44
CONECT      C1     3 C2   C9   O1
CONECT      C10    4 C11  C7   H1   H2
CONECT      C11    4 C10  C15  C17  H3
CONECT      C12    4 C13  C16  C17  H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C11  C14  H9   H10
CONECT      C16    4 C12  H11  H12  H13
CONECT      C17    4 C11  C12  H14  H15
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   C9
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C10  C6   N1   H20
CONECT      C8     3 C9   N1   O4
CONECT      C9     3 C1   C5   C8
CONECT      N1     3 C7   C8   H21
CONECT      O1     2 C1   H22
CONECT      O2     2 C3   H23
CONECT      O4     1 C8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C2
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 N1
CONECT      H22    1 O1
CONECT      H23    1 O2
END   
HET    D4X             44
HETNAM     D4X (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,
HETNAM   2 D4X 8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
FORMUL      D4X    C17 H23 N1 O3

RESIDUE   D4Y     18
CONECT      C7     3 C6   C2   C
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C7   C5   H5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   N
CONECT      C1     3 C    N    O1
CONECT      F      1 C5
CONECT      C      4 C7   C1   O    H1
CONECT      O      2 C    H
CONECT      N      3 C2   C1   H2
CONECT      O1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C
CONECT      H      1 O
CONECT      H2     1 N
END   
HET    D4Y             18
HETNAM     D4Y (3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
FORMUL      D4Y    C8 H6 F1 N1 O2

RESIDUE   D4Z     47
CONECT      C2     3 N1   O3   C4
CONECT      C7     3 C16  C6   N8
CONECT      C9     4 C11  C15  N8   H1
CONECT      C11    4 C9   C12  H2   H3
CONECT      C12    4 C11  C13  H4   H5
CONECT      C13    4 C12  N14  H6   H7
CONECT      C15    4 C9   N14  H8   H9
CONECT      C16    3 C7   C21  C17
CONECT      C21    3 C16  C4   N19
CONECT      C22    3 C27  C18  C23
CONECT      C24    3 C23  C25  H10
CONECT      C27    3 C22  C26  H11
CONECT      N1     3 C2   H12  H13
CONECT      O3     1 C2
CONECT      C4     3 C2   C21  C5
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C7   C5   H15
CONECT      N8     3 C7   C9   H16
CONECT      N14    3 C13  C15  H17
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C22  C17  N19
CONECT      N19    3 C21  C18  H20
CONECT      C23    3 C22  C24  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C27  C25  H23
CONECT      H1     1 C9
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C24
CONECT      H11    1 C27
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 N8
CONECT      H17    1 N14
CONECT      H19    1 C17
CONECT      H20    1 N19
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C26
END   
HET    D4Z             47
HETNAM     D4Z 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole
HETNAM   2 D4Z -7-carboxamide
FORMUL      D4Z    C20 H22 N4 O1

RESIDUE   D50     60
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C5   C6   HN1
CONECT      O1     1 C6
CONECT      C2     4 C1   C3   C4   H2
CONECT      N2     3 C8   HN2 HN2A
CONECT      O2     2 C7   HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 C13  C14
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     2 C23  HO4
CONECT      C5     4 N1   C4   C23  H5
CONECT      O5     1 C23
CONECT      C6     3 N1   O1   C7
CONECT      C7     4 O2   C6   C8   H7
CONECT      C8     4 N2   C7   C9   H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C22
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O3   C12  C21
CONECT      C14    4 O3   C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C10  C21  H22
CONECT      C23    3 O4   C5   O5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    D50             60
HETSYN     D50 Bestatin derivative 7d
HETNAM     D50 N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybut
HETNAM   2 D50 anoyl}-L-leucine
FORMUL      D50    C23 H30 N2 O5

RESIDUE   D51    112
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     3 C4X  C5X  CAO
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    4 N1   N10  C4X  H10
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    4 C4   N5   C10  CAM
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      NAA    3 CAO HNAA HNAB
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAL    4 CAM  CAO  HAL HALA
CONECT      CAM    4 C4X  CAL  CAP  HAM
CONECT      CAN    4 CAO  HAN HANA HANB
CONECT      CAO    4 N5   NAA  CAL  CAN
CONECT      CAP    3 CAH  CAI  CAM
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H10    1 C10
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
END   
HET    D51            112
HETNAM     D51 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 D51 etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS
HETNAM   3 D51 )-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,
HETNAM   4 D51 7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-
HETNAM   5 D51 yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
FORMUL      D51    C37 H48 N10 O15 P2

RESIDUE   D52    119
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     3 C4X  C5X  CAP
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4X
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    4 C4   N5   C10  H4X
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      NAA    3 CAP HNAA HNAB
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAC  CAK  HAG
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAI    3 CAE  CAN  HAI
CONECT      CAJ    3 CAF  CAO  HAJ
CONECT      CAK    3 CAG  CAO  HAK
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  CAP  HAM HAMA
CONECT      CAN    3 CAH  CAI  CAL
CONECT      CAO    3 CAJ  CAK  CAP
CONECT      CAP    4 N5   NAA  CAM  CAO
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H4X    1 C4X
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    D52            119
HETNAM     D52 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 D52 oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-
HETNAM   3 D52 [5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4
HETNAM   4 D52 -bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-t
HETNAM   5 D52 ris(oxidanyl)pentyl] hydrogen phosphate
FORMUL      D52    C42 H50 N10 O15 P2

RESIDUE   D53     27
CONECT      CAD    3 CAE  CAF  H1
CONECT      CAE    3 CAD  CAG  H2
CONECT      CAF    3 CAD  CAH  H3
CONECT      CAG    3 CAE  CAM  H4
CONECT      CAH    3 CAF  CAM  H5
CONECT      CAI    4 CAJ  NAL  H6   H7
CONECT      CAJ    4 CAI  SAN  H8   H9
CONECT      CAK    4 CAM  NAL  H10  H11
CONECT      CAM    3 CAG  CAH  CAK
CONECT      NAL    3 CAI  CAK  H12
CONECT      OAA    1 SAN
CONECT      OAB    1 SAN
CONECT      OAC    2 SAN  H13
CONECT      SAN    4 CAJ  OAA  OAB  OAC
CONECT      H1     1 CAD
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 NAL
CONECT      H13    1 OAC
END   
HET    D53             27
HETNAM     D53 2-(benzylamino)ethanesulfonic acid
FORMUL      D53    C9 H13 N1 O3 S1

RESIDUE   D54     20
CONECT      OAA    1 CAE
CONECT      OAB    2 CAF HOAB
CONECT      OAC    1 CAI
CONECT      OAD    1 CAJ
CONECT      CAE    3 OAA  CAF  HAE
CONECT      CAF    4 OAB  CAE  CAG  HAF
CONECT      CAG    4 CAF  CAH  OAK  HAG
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 OAC  CAH  CAJ
CONECT      CAJ    3 OAD  CAI  OAL
CONECT      OAK    2 CAG HOAK
CONECT      OAL    2 CAJ HOAL
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
END   
HET    D54             20
HETSYN     D54 5-keto-4-deoxy-D-Galacturonate
HETNAM     D54 4-deoxy-L-threo-hex-5-ulosuronic acid
FORMUL      D54    C6 H8 O6

RESIDUE   D55     55
CONECT      C3     4 C2   O8  H3C1 H3C2
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C5     4 C6   O3  H5C1 H5C2
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C9     3 C8   C11  H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C31  O3
CONECT      C31    3 C7   C12  H31
CONECT      C12    3 C31  N13  C11
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      C28    3 C20  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      O3     2 C5   C7
CONECT      C30    3 C16  C28  H30
CONECT      O8     2 C3   C11
CONECT      C11    3 C9   C12  O8
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H8     1 C8
CONECT      H31    1 C31
CONECT      H9     1 C9
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    D55             55
HETNAM     D55 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbe
HETNAM   2 D55 nzamide
FORMUL      D55    C21 H28 N2 O4

RESIDUE   D56     63
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      C7     3 N1   C8   C31
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CL   C11
CONECT      CL     1 C9
CONECT      C11    3 C9   C12  O12
CONECT      C12    3 C11  N13  C31
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C10    4 C13 H101 H102 H103
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      C28    3 C20  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 C16  C28  H30
CONECT      C31    3 C7   C12  H31
CONECT      O12    2 C11  C13
CONECT      C13    4 C10  O12 H131 H132
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H31    1 C31
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    D56             63
HETNAM     D56 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-yl
HETNAM   2 D56 phenyl)-3,5-dimethylbenzamide
FORMUL      D56    C24 H32 Cl1 N3 O3

RESIDUE   D57     52
CONECT      CAA    4 OAB  H1   H2   H3
CONECT      CAC    3 CAE  OAB  OAD
CONECT      CAE    3 CAC  CAF  CAP
CONECT      CAF    3 CAE  CAH  OAG
CONECT      CAH    3 CAF  CAI  H4
CONECT      CAI    3 CAH  CAK  OAJ
CONECT      CAK    3 CAI  CAL  CAP
CONECT      CAL    3 CAK  OAM  OAN
CONECT      CAO    4 OAN  H5   H6   H7
CONECT      CAP    3 CAE  CAK  CAQ
CONECT      CAQ    4 CAP  CAR  H8   H9
CONECT      CAR    4 CAQ  CAS  H10  H11
CONECT      CAS    3 CAR  NAT  NAW
CONECT      CAU    3 CAV  NAT  H12
CONECT      CAV    3 CAU  NAW  H13
CONECT      CAX    4 CAY  NAW  H14  H15
CONECT      CAY    3 CAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  H16
CONECT      CBA    3 CAZ  CBB  H17
CONECT      CBB    3 CBA  CBC  H18
CONECT      CBC    3 CBB  CBD  H19
CONECT      CBD    3 CAY  CBC  H20
CONECT      NAT    2 CAS  CAU
CONECT      NAW    3 CAS  CAV  CAX
CONECT      OAB    2 CAA  CAC
CONECT      OAD    1 CAC
CONECT      OAG    2 CAF  H21
CONECT      OAJ    2 CAI  H22
CONECT      OAM    1 CAL
CONECT      OAN    2 CAL  CAO
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAX
CONECT      H15    1 CAX
CONECT      H16    1 CAZ
CONECT      H17    1 CBA
CONECT      H18    1 CBB
CONECT      H19    1 CBC
CONECT      H20    1 CBD
CONECT      H21    1 OAG
CONECT      H22    1 OAJ
END   
HET    D57             52
HETNAM     D57 dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dih
HETNAM   2 D57 ydroxybenzene-1,3-dicarboxylate
FORMUL      D57    C22 H22 N2 O6

RESIDUE   D58     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N1   C6   H4
CONECT      C3     4 N1   C4   H5   H6
CONECT      C7     3 C14  N2   N3
CONECT      C8     3 C9   N3   H7
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   O1   N4
CONECT      C11    3 C9   C14  S1
CONECT      C12    3 C13  C15  S1
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C7   C11  C13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H9
CONECT      C19    3 C20  C18  H10
CONECT      C20    3 C15  C19  H11
CONECT      N1     3 C2   C3   H12
CONECT      C4     4 C3   C5   H14  H15
CONECT      C5     4 C4   C6   H16  H17
CONECT      C6     4 C2   C5   N2   H18
CONECT      N2     3 C7   C6   H19
CONECT      N3     2 C7   C8
CONECT      O1     1 C10
CONECT      N4     3 C10  H20  H21
CONECT      S1     2 C11  C12
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C19  C17  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 N1
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 N2
CONECT      H20    1 N4
CONECT      H21    1 N4
CONECT      H22    1 C17
CONECT      H23    1 C18
END   
HET    D58             48
HETNAM     D58 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-pheny
HETNAM   2 D58 l-thieno[3,2-c]pyridine-7-carboxamide
FORMUL      D58    C20 H22 N4 O1 S1

RESIDUE   D59     31
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   CL2  C4
CONECT      CL2    1 C5
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   N1
CONECT      N1     3 C3   C7   H4
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C14  C10
CONECT      C14    4 C9   H5   H6   H7
CONECT      C13    3 C8   C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  N2
CONECT      N2     3 C10  O2   O3
CONECT      O2     1 N2
CONECT      O3     1 N2
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 N1
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
END   
HET    D59             31
HETNAM     D59 N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
FORMUL      D59    C14 H10 Cl2 N2 O3

RESIDUE   D5A     27
CONECT      O9     2 RH3  H3
CONECT      RH3    5 O9   O12  O14  RH4
CONECT      RH3    5 O10
CONECT      O12    2 RH3  C1
CONECT      O14    2 RH3  H12
CONECT      O15    2 RH4  H2
CONECT      RH4    5 RH3  O15  O13  O11
CONECT      RH4    5 N1
CONECT      O13    2 RH4  H1
CONECT      O11    2 RH4  C1
CONECT      O10    2 RH3  H11
CONECT      C1     3 O12  O11  C2
CONECT      C2     4 C1   H5   H6   H7
CONECT      N1     3 RH4  C3   C5
CONECT      N2     2 C3   C4
CONECT      C3     3 N1   N2   H8
CONECT      C4     3 N2   C5   H9
CONECT      C5     3 N1   C4   H10
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H1     1 O13
CONECT      H2     1 O15
CONECT      H3     1 O9
CONECT      H11    1 O10
CONECT      H12    1 O14
END   
HET    D5A             27
HETNAM     D5A trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodiu
HETNAM   2 D5A m(II, II)
FORMUL      D5A    C5 H11 N2 O7 Rh2

RESIDUE   D5B     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   C10
CONECT      C6     3 C1   C5   C15
CONECT      C7     3 C8   C4   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C14  C10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C16
CONECT      N1     4 C15 HN11 HN12 HN13
CONECT      N2     4 C16 HN23 HN22 HN21
CONECT      C4     3 C3   C5   C7
CONECT      C10    3 C5   C9   H10
CONECT      C15    4 C6   N1  H151 H152
CONECT      C16    4 C14  N2  H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN23    1 N2
CONECT     HN22    1 N2
CONECT     HN21    1 N2
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    D5B             36
HETNAM     D5B [8-(azaniumylmethyl)anthracen-1-yl]methylazanium
FORMUL      D5B    C16 H18 N2 2+

RESIDUE   D5C     53
CONECT      FBE    1 CBD
CONECT      CBD    4 FBE  FBF  FBG  CBB
CONECT      FBF    1 CBD
CONECT      FBG    1 CBD
CONECT      CBB    3 CBD  CBC  CBA
CONECT      CBC    3 CBB  CAX  H1
CONECT      CBA    3 CBB  CAZ  H2
CONECT      CAZ    3 CBA  CAY  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CBC  CAY  CAU
CONECT      CAU    3 CAX  CAV  CAT
CONECT      CAV    3 CAU  CAW  H5
CONECT      CAW    3 CAV  CAR  H6
CONECT      CAT    3 CAU  CAS  H7
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAW  CAS  CAP
CONECT      CAP    3 CAR  OAQ  NAO
CONECT      OAQ    1 CAP
CONECT      NAO    3 CAP  CAN  H9
CONECT      CAN    4 NAO  CAL  H10  H11
CONECT      CAL    4 CAN  CAK  H12  H13
CONECT      CAK    4 CAL  NAM  CAJ  H14
CONECT      NAM    3 CAK  H15  H16
CONECT      CAJ    4 CAK  CAD  H18  H19
CONECT      CAD    3 CAJ  CAE  CAC
CONECT      CAE    3 CAD  FAG  CAF
CONECT      FAG    1 CAE
CONECT      CAF    3 CAE  CAA  H20
CONECT      CAA    3 CAF  FAH  CAB
CONECT      FAH    1 CAA
CONECT      CAB    3 CAA  FAI  CAC
CONECT      FAI    1 CAB
CONECT      CAC    3 CAD  CAB  H21
CONECT      H1     1 CBC
CONECT      H2     1 CBA
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAV
CONECT      H6     1 CAW
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 NAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAK
CONECT      H15    1 NAM
CONECT      H16    1 NAM
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAF
CONECT      H21    1 CAC
END   
HET    D5C             53
HETNAM     D5C N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(tri
HETNAM   2 D5C fluoromethyl)biphenyl-4-carboxamide
FORMUL      D5C    C24 H20 F6 N2 O1

RESIDUE   D5E     47
CONECT      C4A    4 C5A  O1   C3A  H1A
CONECT      C5A    4 C4A  C6A  O5A  H2A
CONECT      O1     2 C4A  C1
CONECT      C6A    4 C5A  O6A  C1A  H3A
CONECT      N1     3 C1A  H4A  H5A
CONECT      O5A    2 C5A  H7
CONECT      O6A    2 C6A  H8
CONECT      N3     3 C3A  H9   H10
CONECT      C1A    4 C6A  N1   C2A  H12
CONECT      C2A    4 C1A  C3A  H13  H14
CONECT      C3A    4 C4A  N3   C2A  H15
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1A    1 C4A
CONECT      H2A    1 C5A
CONECT      H3A    1 C6A
CONECT      H4A    1 N1
CONECT      H5A    1 N1
CONECT      H7     1 O5A
CONECT      H8     1 O6A
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H12    1 C1A
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    D5E             47
HETNAM     D5E paromamine
FORMUL      D5E    C12 H25 N3 O7

RESIDUE   D5F     41
CONECT      C11    4 C10  C15  C17  H1
CONECT      C12    4 C13  C16  C17  H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C1     3 C2   C9   O1
CONECT      C10    4 C11  C7   H5   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C10  C6   O3
CONECT      C8     3 C9   O3   O4
CONECT      C9     3 C1   C5   C8
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C11  C14  H12  H13
CONECT      C16    4 C12  H14  H15  H16
CONECT      C17    4 C11  C12  H17  H18
CONECT      O1     2 C1   H19
CONECT      O2     2 C3   H20
CONECT      O3     2 C7   C8
CONECT      O4     1 C8
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 O1
CONECT      H20    1 O2
END   
HET    D5F             41
HETNAM     D5F 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(ox
HETNAM   2 D5F idanyl)isochromen-1-one
FORMUL      D5F    C17 H20 O4

RESIDUE   D5G     49
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAV    3 CAK  CAL  NAP
CONECT      NAP    3 CAV  CAU  HAP
CONECT      CAU    3 NAP  SAG  N
CONECT      SAG    1 CAU
CONECT      N      3 CAU  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    CAZ  HAQ
CONECT      CAZ    4 NAQ  CAX  CAN  HAZ
CONECT      CAX    4 CAZ  OAF HAX1 HAX2
CONECT      OAF    2 CAX  CAM
CONECT      CAN    4 CAZ  CAM HAN1 HAN2
CONECT      CAM    4 OAF  CAN  OAE  HAM
CONECT      OAE    2 CAM  HAE
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAP    1 NAP
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HAQ    1 NAQ
CONECT      HAZ    1 CAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAE    1 OAE
END   
HET    D5G             49
HETSYN     D5G SNJ-1715
HETNAM     D5G (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO
HETNAM   2 D5G -2-HYDROXY-3-FURANYL)PENTANAMIDE
FORMUL      D5G    C17 H25 N3 O3 S1

RESIDUE   D5H     44
CONECT      F      1 C9
CONECT      C9     3 F    C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C5   C12
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   O    C6
CONECT      O      2 C1   C
CONECT      C      4 O    H5   H6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C12    3 C7   C11  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  N
CONECT      N      3 C10  C13  H11
CONECT      C13    3 N    O1   C14
CONECT      O1     1 C13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C19  C16
CONECT      C19    3 C15  O3   O2
CONECT      O3     1 C19
CONECT      O2     2 C19  H12
CONECT      C18    4 C14  C17  H13  H14
CONECT      C17    4 C18  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      H1     1 C8
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C6
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 N
CONECT      H12    1 O2
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
END   
HET    D5H             44
HETSYN     D5H Vidofludimus, 2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]ca
HETSYN   2 D5H rbamoyl]cyclopentene-1-carboxylic acid
HETNAM     D5H 2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyc
HETNAM   2 D5H lopentene-1-carboxylic acid
FORMUL      D5H    C20 H18 F1 N1 O4

RESIDUE   D5I     43
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N13
CONECT      C3     4 C2   C4   C11  C8
CONECT      C4     4 C3   C5   H1   H2
CONECT      C5     4 C4   C12  C6   H3
CONECT      C12    4 C5   C10  H4   H5
CONECT      C10    4 C12  C11  C9   H6
CONECT      C11    4 C3   C10  H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C9   C8   H11
CONECT      C9     4 C10  C7   H12  H13
CONECT      C8     4 C3   C7   H14  H15
CONECT      N13    3 C2   N14  H16
CONECT      N14    3 N13  C15  H17
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  H20
CONECT      C22    3 C17  C21  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 N13
CONECT      H17    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
END   
HET    D5I             43
HETNAM     D5I N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide
FORMUL      D5I    C17 H21 N3 O2

RESIDUE   D5M     36
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P      4 O5'  O1P  O3P  O2P
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    D5M             36
HETNAM     D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      D5M    C10 H14 N5 O6 P1

RESIDUE   D5N     60
CONECT      C10    3 C11  C09  C13
CONECT      C11    3 C10  C12  H12
CONECT      C01    4 O01  F01  F02  H01
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  O02  C09
CONECT      O02    2 C03  C04
CONECT      C04    4 O02  C05  C08  H02
CONECT      C05    4 C04  C06  H03  H04
CONECT      C06    4 C05  C07  H06  H05
CONECT      C07    4 C06  C08  H07  H08
CONECT      C08    4 C04  C07  H10  H09
CONECT      C09    3 C10  C03  H11
CONECT      C12    3 C11  C02  H13
CONECT      C13    3 C10  N01  C22
CONECT      N01    3 C13  N02  C14
CONECT      N02    2 N01  C21
CONECT      C14    4 N01  C15  H27  H26
CONECT      C15    4 C14  O03  C16  H14
CONECT      O03    2 C15  H15
CONECT      C16    4 C15  N03  H16  H17
CONECT      N03    3 C16  C17  C20
CONECT      C17    4 N03  C18  H19  H18
CONECT      C18    4 C17  O04  H21  H20
CONECT      O04    2 C18  C19
CONECT      C19    4 O04  C20  H22  H23
CONECT      C20    4 N03  C19  H25  H24
CONECT      C21    3 N02  C22  H28
CONECT      C22    3 C13  C21  H29
CONECT      F01    1 C01
CONECT      F02    1 C01
CONECT      H12    1 C11
CONECT      H01    1 C01
CONECT      H02    1 C04
CONECT      H03    1 C05
CONECT      H04    1 C05
CONECT      H06    1 C06
CONECT      H05    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C07
CONECT      H10    1 C08
CONECT      H09    1 C08
CONECT      H11    1 C09
CONECT      H13    1 C12
CONECT      H27    1 C14
CONECT      H26    1 C14
CONECT      H14    1 C15
CONECT      H15    1 O03
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H19    1 C17
CONECT      H18    1 C17
CONECT      H21    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H25    1 C20
CONECT      H24    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
END   
HET    D5N             60
HETNAM     D5N (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentylox
HETNAM   2 D5N y-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
FORMUL      D5N    C22 H29 F2 N3 O4

RESIDUE   D5O     38
CONECT      C1     3 C2   C9   O1
CONECT      C10    4 C11  C7   H1   H2
CONECT      C11    4 C10  C15  C17  H3
CONECT      C12    4 C13  C17  H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C11  C14  H10  H11
CONECT      C17    4 C11  C12  H12  H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H16
CONECT      C7     3 C10  C6   O3
CONECT      C8     3 C9   O3   O4
CONECT      C9     3 C1   C5   C8
CONECT      O1     2 C1   H17
CONECT      O2     2 C3   H18
CONECT      O3     2 C7   C8
CONECT      O4     1 C8
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C2
CONECT      H15    1 C4
CONECT      H16    1 C6
CONECT      H17    1 O1
CONECT      H18    1 O2
END   
HET    D5O             38
HETNAM     D5O 3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
FORMUL      D5O    C16 H18 O4

RESIDUE   D5P     54
CONECT      N1     3 C1   H1   H2
CONECT      N3     3 C4   C5   H4
CONECT      C4     3 N3   C15  N2
CONECT      C5     4 N3   C6   H5   H6
CONECT      C6     3 C5   C7   C14
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 N4   C11  H9
CONECT      C13    3 C9   C14  H10
CONECT      C15    3 C4   C21  N6
CONECT      C17    4 C20  C16  C18  H11
CONECT      C20    4 C17  C19  H12  H13
CONECT      C21    3 C15  C16  N8
CONECT      C1     4 N1   C2   H14  H15
CONECT      C2     4 C1   S1   H16  H17
CONECT      S1     2 C2   C3
CONECT      C3     3 S1   N2   N8
CONECT      N2     2 C4   C3
CONECT      C9     3 C8   C13  N4
CONECT      N4     3 C10  C9   N5
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  N5   H19
CONECT      N5     2 N4   C12
CONECT      C14    3 C6   C13  H20
CONECT      N6     3 C15  N7   H21
CONECT      N7     2 N6   C16
CONECT      C16    3 C17  C21  N7
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C20  C18  H24  H25
CONECT      N8     2 C21  C3
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 N6
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
END   
HET    D5P             54
HETSYN     D5P 5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-
HETSYN   2 D5P ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine
HETNAM     D5P 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl
HETNAM   2 D5P )benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine
FORMUL      D5P    C21 H24 N8 S

RESIDUE   D5Q     65
CONECT      C01    4 O02 H012 H011 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C10
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  O07  C09
CONECT      O07    2 C06  C08
CONECT      C08    4 O07 H081 H083 H082
CONECT      C09    3 C06  C10  C11
CONECT      C10    3 C03  C09 H101
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 C12  C14  C15
CONECT      C14    4 N13 H143 H141 H142
CONECT      C15    3 N13  C16  C17
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 H191
CONECT      C20    3 N19  C21  N25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25 H241
CONECT      N25    2 C20  C24
CONECT      C26    3 C22  C27  N30
CONECT      C27    3 C26  N28  C33
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  N30  S31
CONECT      N30    3 C26  C29 H301
CONECT      S31    2 C29  C32
CONECT      C32    4 S31 H321 H322 H323
CONECT      C33    3 C27  C34  C39
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  F37  C38
CONECT      F37    1 C36
CONECT      C38    3 C36  C39 H381
CONECT      C39    3 C33  C38 H391
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H191    1 N19
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H301    1 N30
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    D5Q             65
HETNAM     D5Q 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(meth
HETNAM   2 D5Q ylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyr
HETNAM   3 D5Q role-2-carboxamide
FORMUL      D5Q    C29 H26 F1 N5 O3 S1

RESIDUE   D5T     78
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C29
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C28
CONECT      C6     3 C5   N1   C27
CONECT      N1     2 C6   N2
CONECT      N2     3 N1   C7   C21
CONECT      C7     4 N2   C8   C20  H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   N3   H11  H12
CONECT      N3     3 C9   C10  C19
CONECT      C10    3 N3   O2   C11
CONECT      O2     1 C10
CONECT      C11    4 C10  N4   H13  H14
CONECT      N4     3 C11  C12  C18
CONECT      C12    3 N4   O3   C13
CONECT      O3     1 C12
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H17  H18  H19
CONECT      C16    4 C14  H20  H21  H22
CONECT      C17    4 C14  C18  H23  H24
CONECT      C18    3 N4   C17  O4
CONECT      O4     1 C18
CONECT      C19    4 N3   C20  H25  H26
CONECT      C20    4 C7   C19  H27  H28
CONECT      C21    3 N2   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21  C23  C27  H29
CONECT      C23    4 C22  C24  H30  H31
CONECT      C24    3 C23  C25  H32
CONECT      C25    3 C24  C26  H33
CONECT      C26    4 C25  C27  H34  H35
CONECT      C27    4 C6   C22  C26  H36
CONECT      C28    3 C5   C29  H37
CONECT      C29    3 C2   C28  O6
CONECT      O6     2 C29  C30
CONECT      C30    4 O6   H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C30
END   
HET    D5T             78
HETSYN     D5T NPD-226
HETNAM     D5T 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-
HETNAM   2 D5T 1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-
HETNAM   3 D5T yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl
HETNAM   4 D5T -piperidine-2,6-dione
FORMUL      D5T    C30 H38 N4 O6

RESIDUE   D5U     37
CONECT      O3     1 C17
CONECT      C17    3 O3   O4   C12
CONECT      O4     2 C17  H1
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C15  H2
CONECT      C15    3 C13  C16  H3
CONECT      C16    3 C15  C14  H4
CONECT      C14    3 C16  C11  H5
CONECT      C11    3 C12  C14  C10
CONECT      C10    4 C11  C9   H6   H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     3 C9   O2   C3
CONECT      O2     1 C8
CONECT      C3     3 C8   C1   C5
CONECT      C1     3 C3   C2   H10
CONECT      C2     3 C1   C4   H11
CONECT      C4     3 C2   C6   H12
CONECT      C6     3 C4   C5   H13
CONECT      C5     3 C3   C6   O1
CONECT      O1     2 C5   C7
CONECT      C7     4 O1   H14  H15  H16
CONECT      H1     1 O4
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C14
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
END   
HET    D5U             37
HETNAM     D5U 2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic a
HETNAM   2 D5U cid
FORMUL      D5U    C17 H16 O4

RESIDUE   D5V     32
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     4 C7   C11  S    H3
CONECT      C7     4 C6   C8   O2   H4
CONECT      C8     4 C7   C9   N    H5
CONECT      C9     4 C8   C10  O1   H6
CONECT      C10    4 C9   O    H7   H8
CONECT      C11    4 C6   O1   O    H9
CONECT      O2     2 C7   H10
CONECT      N      3 C8   H11  H12
CONECT      O1     2 C9   C11
CONECT      O      2 C10  C11
CONECT      S      2 C6   C3
CONECT      C3     3 C4   S    C2
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C2   C    H15
CONECT      C      3 C5   C1   H16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 O2
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C
END   
HET    D5V             32
HETNAM     D5V (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabi
HETNAM   2 D5V cyclo[3.2.1]octan-3-ol
FORMUL      D5V    C12 H15 N1 O3 S1

RESIDUE   D5W     60
CONECT      C4     3 C5   N3   CAX
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAJ    3 CAK  CAI  H3
CONECT      CAK    3 CAJ  CLA  CAL
CONECT      CLA    1 CAK
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CLB  CAN
CONECT      CLB    1 CAM
CONECT      CAN    3 CAM  CAI  H5
CONECT      CAI    3 CAJ  CAN  CAH
CONECT      CAH    4 CAI  NAU  CAG  H6
CONECT      NAU    3 CAH  CAW  CAV
CONECT      CAW    4 NAU  H8   H9   H10
CONECT      CAV    4 NAU  H11  H12  H13
CONECT      CAG    3 CAH  OAQ  N
CONECT      OAQ    1 CAG
CONECT      N      3 CAG  CA   H14
CONECT      CA     4 N    CB   C    H15
CONECT      CB     4 CA   CG2  CG1  H16
CONECT      CG2    4 CB   H17  H18  H19
CONECT      CG1    4 CB   CD1  H20  H21
CONECT      CD1    4 CG1  H22  H23  H24
CONECT      C      3 CA   O    NAF
CONECT      O      1 C
CONECT      NAF    3 C    CAX  H25
CONECT      CAX    4 C4   NAF  H26  H27
CONECT      C2     3 N1   N3   CBE
CONECT      CBE    3 C2   NBF  H28
CONECT      NBF    2 CBE  H29
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 CAH
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 N
CONECT      H15    1 CA
CONECT      H16    1 CB
CONECT      H17    1 CG2
CONECT      H18    1 CG2
CONECT      H19    1 CG2
CONECT      H20    1 CG1
CONECT      H21    1 CG1
CONECT      H22    1 CD1
CONECT      H23    1 CD1
CONECT      H24    1 CD1
CONECT      H25    1 NAF
CONECT      H26    1 CAX
CONECT      H27    1 CAX
CONECT      H28    1 CBE
CONECT      H29    1 NBF
END   
HET    D5W             60
HETNAM     D5W (2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-
HETNAM   2 D5W 2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)
HETNAM   3 D5W pyrimidin-4-yl]methyl]-3-methyl-pentanamide
FORMUL      D5W    C22 H28 Cl2 N6 O2

RESIDUE   D5X     25
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O2P  O1P  O5
CONECT      O2P    1 P
CONECT      O1P    2 P    H2
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H3   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   O3'  C2
CONECT      O3     2 C3   H7
CONECT      O3'    2 C3   H8
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   H9   H10  H11
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O1P
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 O3
CONECT      H8     1 O3'
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
END   
HET    D5X             25
HETNAM     D5X (2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate
FORMUL      D5X    C5 H11 O8 P1

RESIDUE   D5Y     26
CONECT      O3     1 C7
CONECT      C4     3 C5   N    H1
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 C5   N1   O2
CONECT      N1     3 C6   C7   H2
CONECT      C7     3 O3   N1   N
CONECT      N2     3 C2   H3   H4
CONECT      BR     1 C5
CONECT      O2     1 C6
CONECT      N      3 C4   C7   C3
CONECT      C3     4 N    C2   H6   H7
CONECT      C2     4 N2   C3   C1   H8
CONECT      C1     3 C2   O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   C
CONECT      C      4 O    H9   H10  H11
CONECT      H1     1 C4
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    D5Y             26
HETNAM     D5Y methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETNAM   2 D5Y yl)-L-alaninate
FORMUL      D5Y    C8 H10 Br1 N3 O4

RESIDUE   D5Z     70
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C3   O1   C28
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C27
CONECT      N6     2 C11  C12
CONECT      C8     4 C7   C9   H6   H7
CONECT      C11    3 N6   N4   N5
CONECT      C12    3 N6   C13  C17
CONECT      C13    3 C12  C14  H8
CONECT      C15    3 C16  C14  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C12  C16  C10
CONECT      C18    4 C19  N3   H11  H12
CONECT      C19    4 C18  C7   H13  H14
CONECT      C20    3 C21  N2   O2
CONECT      C21    4 C20  C22  C26  H15
CONECT      O1     2 C1   C2
CONECT      C6     3 C5   N1   C26
CONECT      N1     2 C6   N2
CONECT      N2     3 C20  N1   C7
CONECT      C7     4 C8   C19  N2   H16
CONECT      C9     4 C8   N3   H17  H18
CONECT      N3     3 C18  C9   C10
CONECT      C10    3 C17  N3   N4
CONECT      N4     2 C11  C10
CONECT      N5     3 C11  H19  H20
CONECT      C14    3 C13  C15  H21
CONECT      O2     1 C20
CONECT      C22    4 C21  C23  H22  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    4 C24  C26  H26  H27
CONECT      C26    4 C21  C6   C25  H28
CONECT      C27    3 C5   C28  H29
CONECT      C28    3 C2   C27  O3
CONECT      O3     2 C28  C29
CONECT      C29    4 O3   H30  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C7
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N5
CONECT      H20    1 N5
CONECT      H21    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
END   
HET    D5Z             70
HETNAM     D5Z (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-
HETNAM   2 D5Z 4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalaz
HETNAM   3 D5Z in-1-one
FORMUL      D5Z    C29 H32 N6 O3

RESIDUE   D60     50
CONECT      C10    4 N1   H1   H2   H3
CONECT      N1     3 C10  C8   N2
CONECT      C8     3 N1   C1   H4
CONECT      N2     2 N1   C9
CONECT      C9     3 N2   C1   H5
CONECT      C1     3 C8   C9   C2
CONECT      C2     3 C1   C6   C7
CONECT      C6     3 C2   C4   H6
CONECT      C7     3 C2   C5   H7
CONECT      C5     3 C7   C3   H8
CONECT      C3     3 C5   C11  C4
CONECT      C11    3 C3   O2   O1
CONECT      O2     2 C11  H9
CONECT      O1     1 C11
CONECT      C4     3 C6   C3   C12
CONECT      C12    4 C4   C13  H10  H11
CONECT      C13    4 C12  C14  H12  H13
CONECT      C14    3 C13  O3   C15
CONECT      O3     1 C14
CONECT      C15    3 C14  C19  C16
CONECT      C19    3 C15  F1   C20
CONECT      F1     1 C19
CONECT      C20    3 C19  C18  H14
CONECT      C16    3 C15  F2   C17
CONECT      F2     1 C16
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C20  C17  C21
CONECT      C21    3 C18  C22  C23
CONECT      C22    3 C21  N3   H16
CONECT      N3     3 C22  N4   H17
CONECT      N4     2 N3   C23
CONECT      C23    3 C21  N4   H18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C5
CONECT      H9     1 O2
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C20
CONECT      H15    1 C17
CONECT      H16    1 C22
CONECT      H17    1 N3
CONECT      H18    1 C23
END   
HET    D60             50
HETNAM     D60 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-
HETNAM   2 D60 3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic
HETNAM   3 D60  acid
FORMUL      D60    C23 H18 F2 N4 O3

RESIDUE   D61     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C4   C9   H10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  O20  C36  H19
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34  H35
CONECT      C36    4 C19  O37  C42  H36
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    3 C38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  H41
CONECT      C42    3 C36  O43  O44
CONECT      O43    1 C42
CONECT      O44    2 C42  H44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 O41
CONECT      H44    1 O44
END   
HET    D61             85
HETNAM     D61 (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)penty
HETNAM   2 D61 l]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutano
HETNAM   3 D61 ic acid
FORMUL      D61    C36 H41 N1 O7

RESIDUE   D62     67
CONECT      C1     4 O1   H1   H2   H3
CONECT      N2     3 C18  N1   C7
CONECT      C3     3 C4   C2   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C25
CONECT      C6     3 C5   N1   C24
CONECT      C12    3 C15  N6   S1
CONECT      C13    3 C14  S1   H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C12  C14  C10
CONECT      C16    4 C17  N3   H8   H9
CONECT      C17    4 C16  C7   H10  H11
CONECT      C18    3 N2   O2   C19
CONECT      C20    4 C21  C19  H12  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    4 C22  C24  H16  H17
CONECT      C26    3 C2   C25  O3
CONECT      O1     2 C1   C2
CONECT      C2     3 C3   C26  O1
CONECT      N1     2 N2   C6
CONECT      C7     4 N2   C17  C8   H18
CONECT      C8     4 C7   C9   H19  H20
CONECT      C9     4 C8   N3   H21  H22
CONECT      N3     3 C16  C9   C10
CONECT      C10    3 C15  N3   N4
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N5   N6
CONECT      N5     3 C11  H23  H24
CONECT      N6     2 C12  C11
CONECT      S1     2 C12  C13
CONECT      O2     1 C18
CONECT      C19    4 C18  C20  C24  H25
CONECT      C24    4 C6   C23  C19  H26
CONECT      C25    3 C5   C26  H27
CONECT      O3     2 C26  C27
CONECT      C27    4 O3   H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 N5
CONECT      H24    1 N5
CONECT      H25    1 C19
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C27
END   
HET    D62             67
HETNAM     D62 (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}pipe
HETNAM   2 D62 ridin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexa
HETNAM   3 D62 hydrophthalazin-1-one
FORMUL      D62    C27 H30 N6 O3 S1

RESIDUE   D63     44
CONECT      NAA    3 CAR HNAA HNAB
CONECT      NAB    2 CAR HNAC
CONECT      NAC    3 CAS HNAD HNAE
CONECT      OAD    1 CAS
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  CAZ  HAN
CONECT      CAO    3 CAU  CBA  HAO
CONECT      NAP    3 CAY  CAZ HNAP
CONECT      NAQ    2 CAY  CBA
CONECT      CAR    3 NAA  NAB  CAU
CONECT      CAS    3 NAC  OAD  CAT
CONECT      CAT    3 CAE  CAF  CAS
CONECT      CAU    3 CAM  CAO  CAR
CONECT      CAV    3 CAG  CAH  CAW
CONECT      CAW    3 CAI  CAJ  CAV
CONECT      CAX    3 CAK  CAL  CAY
CONECT      CAY    3 NAP  NAQ  CAX
CONECT      CAZ    3 CAN  NAP  CBA
CONECT      CBA    3 CAO  NAQ  CAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAC
CONECT     HNAE    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
END   
HET    D63             44
HETNAM     D63 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-car
HETNAM   2 D63 boxamide
FORMUL      D63    C21 H17 N5 O1

RESIDUE   D64     33
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  H7N1 H7N2
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  CAP
CONECT      C13    3 C2   C12  H13
CONECT      N14    3 C5  H141 H142
CONECT      C26    3 C27  C25  H26
CONECT      C27    3 C26  C22  CAC
CONECT      C22    3 C27  C23  H22
CONECT      C23    3 C22  CAP  H23
CONECT      CAP    3 C12  C23  C25
CONECT      C25    3 C26  CAP  H25
CONECT      CAC    4 C27 HAC1 HAC2 HAC3
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    D64             33
HETNAM     D64 6-(4-methylphenyl)quinazoline-2,4-diamine
FORMUL      D64    C15 H14 N4

RESIDUE   D65     39
CONECT      F7     1 S1
CONECT      F4     1 S1
CONECT      F5     1 S1
CONECT      F3     1 S1
CONECT      F6     1 S1
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C2   H2
CONECT      C6     3 C5   C1   H3
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C3   C1   N1
CONECT      N1     3 C2   C7   H5
CONECT      C7     3 N1   C8   N2
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  N5
CONECT      C10    4 C9   H7   H8   H9
CONECT      N2     3 C7   C11  N3
CONECT      C11    3 N2   N5   N4
CONECT      N5     2 C9   C11
CONECT      N3     2 N2   C12
CONECT      C12    3 N3   N4   C13
CONECT      N4     2 C11  C12
CONECT      C13    4 C12  F1   F2   C14
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      C14    4 C13  H10  H11  H12
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C1
CONECT      H5     1 N1
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
END   
HET    D65             39
HETSYN     D65 DSM265
HETNAM     D65 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda
HETNAM   2 D65 ~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-a
HETNAM   3 D65 mine
FORMUL      D65    C14 H12 F7 N5 S1

RESIDUE   D66     50
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C7   HN1 HN1A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C17
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C8   HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C9
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 C15
CONECT      C5     3 C4   C6   C16
CONECT      O5     2 C15  HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 N1   C6   C8   H7
CONECT      C8     4 O2   C7   C9   H8
CONECT      C9     3 N2   O3   C8
CONECT      C10    4 N2   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    3 O4   O5   C10
CONECT      C16    3 C5   C17  H16
CONECT      C17    3 C2   C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    D66             50
HETSYN     D66 Bestatin-derivative 7c
HETNAM     D66 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoy
HETNAM   2 D66 l]-L-leucine
FORMUL      D66    C17 H26 N2 O5

RESIDUE   D67     37
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C16
CONECT      N1     3 C2   C7   HN1
CONECT      C2     3 C1   N1   C3
CONECT      F2     1 C16
CONECT      N2     3 N3   C7   C11
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C16
CONECT      N3     2 N2   C12
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C13
CONECT      N4     2 C11  C12
CONECT      C5     3 C4   C6   C16
CONECT      F5     1 C13
CONECT      N5     2 C9   C11
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N5   C8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    3 N2   N4   N5
CONECT      C12    3 N3   N4   C13
CONECT      C13    4 F4   F5   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C16    4 F1   F2   F3   C5
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    D67             37
HETNAM     D67 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)ph
HETNAM   2 D67 enyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
FORMUL      D67    C15 H12 F5 N5

RESIDUE   D68     78
CONECT      O3     2 C15  C16
CONECT      C25    4 C24  C20  C26  H1
CONECT      N2     3 C8   C7   C28
CONECT      C8     4 N2   C9   H2   H3
CONECT      C7     3 N2   C6   O2
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C9   N3   C27  H6
CONECT      C11    3 C12  C20  N4
CONECT      C6     4 C7   N1   H7   H8
CONECT      C5     3 C4   N1   O1
CONECT      C4     4 C5   C2   H9   H10
CONECT      C3     4 C2   H11  H12  H13
CONECT      N1     3 C6   C5   C29
CONECT      C2     4 C4   C3   C1   C30
CONECT      C1     4 C2   H14  H15  H16
CONECT      C14    3 C13  C15  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C11  C13  C19
CONECT      N3     3 C10  N4   C26
CONECT      O1     1 C5
CONECT      O2     1 C7
CONECT      C15    3 O3   C14  C17
CONECT      C24    4 C25  C23  H19  H20
CONECT      C23    3 C24  C22  H21
CONECT      C18    4 O4   F3   F4   H22
CONECT      C17    3 C15  C19  O4
CONECT      C16    4 O3   F1   F2   H23
CONECT      C22    3 C23  C21  H24
CONECT      C21    4 C22  C20  H25  H26
CONECT      C20    4 C25  C11  C21  H27
CONECT      C19    3 C12  C17  H28
CONECT      N4     2 C11  N3
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      O4     2 C18  C17
CONECT      F3     1 C18
CONECT      F4     1 C18
CONECT      C26    3 C25  N3   O5
CONECT      O5     1 C26
CONECT      C27    4 C10  C28  H29  H30
CONECT      C28    4 N2   C27  H31  H32
CONECT      C29    3 N1   O6   C30
CONECT      O6     1 C29
CONECT      C30    4 C2   C29  H33  H34
CONECT      H1     1 C25
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C18
CONECT      H23    1 C16
CONECT      H24    1 C22
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C20
CONECT      H28    1 C19
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C30
CONECT      H34    1 C30
END   
HET    D68             78
HETNAM     D68  1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-
HETNAM   2 D68 1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-
HETNAM   3 D68 1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione
FORMUL      D68    C30 H34 F4 N4 O6

RESIDUE   D69    122
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     3 C4X  C5X  HN5
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    4 N1   N10  C4X  H10
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    4 C4   N5   C10  CAM
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      NAA    2 CAO HNAA
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAC  CAK  HAG
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAJ    3 CAF  CAQ  HAJ
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAL    4 CAM  CAO  HAL HALA
CONECT      CAM    4 C4X  CAL  CAP  HAM
CONECT      CAN    4 CAO  CAQ  HAN HANA
CONECT      CAO    3 NAA  CAL  CAN
CONECT      CAP    3 CAH  CAI  CAM
CONECT      CAQ    3 CAJ  CAK  CAN
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H10    1 C10
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT     HNAA    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
END   
HET    D69            122
HETNAM     D69 [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-d
HETNAM   2 D69 iphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10
HETNAM   3 D69 a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidany
HETNAM   4 D69 l)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-ami
HETNAM   5 D69 nopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydro
HETNAM   6 D69 gen phosphate
FORMUL      D69    C43 H52 N10 O15 P2

RESIDUE   D6A     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   N1   N
CONECT      N1     2 C6   O
CONECT      C7     3 C8   O    N
CONECT      C8     4 C7   N2   C9   H2
CONECT      N2     3 C8   C11  H3
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   C11  O1   H7
CONECT      C11    4 N2   C10  H8   H9
CONECT      C12    4 F2   F    F1   C2
CONECT      F2     1 C12
CONECT      F      1 C12
CONECT      F1     1 C12
CONECT      C2     3 C12  C1   C3
CONECT      C1     3 C2   C    H10
CONECT      C3     3 C4   C2   H11
CONECT      C      3 C5   C1   H12
CONECT      O      2 N1   C7
CONECT      N      2 C6   C7
CONECT      O1     2 C10  H13
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 N2
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C
CONECT      H13    1 O1
END   
HET    D6A             33
HETNAM     D6A (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazo
HETNAM   2 D6A l-5-yl}pyrrolidin-3-ol
FORMUL      D6A    C13 H12 F3 N3 O2

RESIDUE   D6B     40
CONECT      O15    1 C14
CONECT      C14    3 O15  O16  C13
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  H1   H2   H3
CONECT      C13    4 C14  C12  H4   H5
CONECT      C12    4 C13  N11  H6   H7
CONECT      N11    3 C12  C18  C8
CONECT      C18    3 N11  S21  N19
CONECT      S21    2 C18  C22
CONECT      C22    3 S21  C20  H8
CONECT      C20    3 C22  C23  N19
CONECT      C23    4 C20  H9   H10  H11
CONECT      N19    2 C18  C20
CONECT      C8     3 N11  C7   C9
CONECT      C7     3 C8   C6   H12
CONECT      C6     3 C7   C5   H13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C5   H15
CONECT      C5     3 C6   C10  S2
CONECT      S2     4 C5   O3   O4   N1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N1     3 S2   H16  H17
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 N1
CONECT      H17    1 N1
END   
HET    D6B             40
HETNAM     D6B methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylpheny
HETNAM   2 D6B l)amino]propanoate
FORMUL      D6B    C14 H17 N3 O4 S2

RESIDUE   D6C     55
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C21    4 N20  H3   H4   H5
CONECT      C22    4 N20  H6   H7   H8
CONECT      C28    4 C27  H9   H10  H11
CONECT      C01    4 O02  H12  H13  H14
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05  H15
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  C08  H17
CONECT      C08    3 C03  C07  H18
CONECT      C09    4 C06  S10  C25  H19
CONECT      S10    2 C09  C11
CONECT      C11    3 S10  C12  C16
CONECT      C12    3 C13  C11  H20
CONECT      C14    3 C13  C15  H21
CONECT      C16    3 C15  C11  N17
CONECT      N17    3 C16  C18  C23
CONECT      C18    4 N17  C19  H22  H23
CONECT      C19    4 C18  N20  H24  H25
CONECT      N20    3 C21  C22  C19
CONECT      C23    3 N17  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C09  C23  O26  H27
CONECT      O26    2 C25  C27
CONECT      C27    3 C28  O26  O29
CONECT      O29    1 C27
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H27    1 C25
END   
HET    D6C             55
HETNAM     D6C [(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyp
HETNAM   2 D6C henyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3
HETNAM   3 D6C -yl] ethanoate
FORMUL      D6C    C22 H26 N2 O4 S1

RESIDUE   D6D     37
CONECT      O3     2 C10  H1
CONECT      C4     4 C5   C9   N    H2
CONECT      C5     4 C4   C6   O2   H3
CONECT      C6     4 C5   N1   C7   H4
CONECT      N1     3 C6   H5   H6
CONECT      C7     4 C6   C8   O1   H8
CONECT      C8     4 C7   O    H9   H10
CONECT      C9     4 C4   O    O1   H11
CONECT      C10    4 O3   C2   H12  H13
CONECT      C2     4 C10  C1   N    H14
CONECT      C1     4 C2   C    H15  H16
CONECT      N      3 C4   C2   C3
CONECT      C3     4 N    C    H18  H19
CONECT      C      4 C1   C3   H20  H21
CONECT      O      2 C8   C9
CONECT      O1     2 C7   C9
CONECT      O2     2 C5   H22
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 O2
END   
HET    D6D             37
HETNAM     D6D (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrro
HETNAM   2 D6D lidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
FORMUL      D6D    C11 H20 N2 O4

RESIDUE   D6E     41
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD   H1
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H7
CONECT      N      3 CA   CAR  H8
CONECT      CAR    3 N    OAF  NAN
CONECT      OAF    1 CAR
CONECT      NAN    3 CAR  CAU  H9
CONECT      CAU    4 NAN  CAQ  CAL  H10
CONECT      CAQ    3 CAU  OAI  OAE
CONECT      OAI    1 CAQ
CONECT      OAE    2 CAQ  H11
CONECT      CAL    4 CAU  CAS  H12  H13
CONECT      CAS    4 CAL  CAB  CAA  H14
CONECT      CAB    4 CAS  H15  H16  H17
CONECT      CAA    4 CAS  H18  H19  H20
CONECT      H1     1 OE2
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 O
CONECT      H8     1 N
CONECT      H9     1 NAN
CONECT      H10    1 CAU
CONECT      H11    1 OAE
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAS
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
END   
HET    D6E             41
HETNAM     D6E (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene
HETNAM   2 D6E -pentan-2-yl]carbamoylamino]pentanedioic acid
FORMUL      D6E    C12 H20 N2 O7

RESIDUE   D6F     82
CONECT      C41    4 C39  H41  H9O  H9P
CONECT      C39    4 C41  N30  H39  H9M
CONECT      N30    3 C39  C31  C29
CONECT      C31    3 N30  C32  H31
CONECT      C32    3 C31  C22  H32
CONECT      C29    3 N30  C28  H29
CONECT      C28    3 C29  C22  H28
CONECT      C22    3 C32  C28  C12
CONECT      C12    3 C22  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C4   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C4   H10
CONECT      C4     3 C14  C10  N1
CONECT      N1     3 C4   C3   C2
CONECT      C3     3 N1   C9   C5
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C20
CONECT      C20    3 C7   C27  C23
CONECT      C27    3 C20  C26  H27
CONECT      C26    3 C27  N25  H26
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 C26  C24  C40
CONECT      C40    4 N25  C43  H40  H9N
CONECT      C43    4 C40  H9T  H43  H9S
CONECT      C2     3 N1   C19  C15
CONECT      C19    3 C2   C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C15    3 C2   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16  C21
CONECT      C21    3 C17  C37  C33
CONECT      C37    3 C21  C36  H37
CONECT      C36    3 C37  N35  H36
CONECT      C33    3 C21  C34  H33
CONECT      C34    3 C33  N35  H34
CONECT      N35    3 C36  C34  C38
CONECT      C38    4 N35  C42  H9L  H38
CONECT      C42    4 C38  H42  H9Q  H9R
CONECT      H41    1 C41
CONECT      H9O    1 C41
CONECT      H9P    1 C41
CONECT      H39    1 C39
CONECT      H9M    1 C39
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H40    1 C40
CONECT      H9N    1 C40
CONECT      H9T    1 C43
CONECT      H43    1 C43
CONECT      H9S    1 C43
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H9L    1 C38
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H9Q    1 C42
CONECT      H9R    1 C42
END   
HET    D6F             82
HETSYN     D6F 4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin
HETSYN   2 D6F -1-ium-4-yl)phenyl]aniline
HETNAM     D6F 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyr
HETNAM   2 D6F idin-1-ium) iodide
FORMUL      D6F    C39 H39 N4 3+

RESIDUE   D6G     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    D6G             28
HETSYN     D6G 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose; 2-d
HETSYN   2 D6G eoxy-alpha-D-glucopyranose 6-phosphate; 2-deoxy-6-O-pho
HETSYN   3 D6G sphono-alpha-D-glucose; 2-deoxy-6-O-phosphono-D-glucose
HETSYN   4 D6G ; 2-deoxy-6-O-phosphono-glucose
HETNAM     D6G 2-deoxy-6-O-phosphono-alpha-D-glucopyranose
FORMUL      D6G    C6 H13 O8 P1

RESIDUE   D6I     52
CONECT      C28    3 C27  C29  H28
CONECT      C27    3 C28  C26  H27
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   N12  H13
CONECT      C19    3 N18  N20  H19
CONECT      C22    3 N23  N21  H22
CONECT      C24    3 C29  C25  N23
CONECT      C25    3 C26  C24  N21
CONECT      C8     3 C9   C13  O7
CONECT      C17    3 C16  N18  N21
CONECT      C11    3 C10  N12  N14
CONECT      C15    3 C16  N20  N14
CONECT      C1     4 N2  H11C H12C H13C
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C4     4 C5   N2  H41C H42C
CONECT      C6     4 C5   O7  H61C H62C
CONECT      N12    2 C13  C11
CONECT      N18    2 C19  C17
CONECT      N20    2 C19  C15
CONECT      N23    2 C22  C24
CONECT      N21    3 C22  C25  C17
CONECT      N14    3 C11  C15  H14
CONECT      N2     3 C1   C3   C4
CONECT      O7     2 C8   C6
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H14    1 N14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    D6I             52
HETNAM     D6I 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]py
HETNAM   2 D6I ridin-2-yl]pyrimidin-4-amine
FORMUL      D6I    C21 H23 N7 O1

RESIDUE   D6J     74
CONECT      O3     1 S
CONECT      S      4 O3   O2   C22  N4
CONECT      O2     1 S
CONECT      C22    4 S    C23 H221 H222
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      N4     3 S    C14  H4
CONECT      C14    4 N4   C15  C13  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C13    3 C14  O1   N3
CONECT      O1     1 C13
CONECT      N3     3 C13  C12  C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C2     4 N3   C1   C3   H2
CONECT      C1     4 C2   C   H11C H12C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C3     3 C2   O    N
CONECT      O      1 C3
CONECT      N      3 C3   C4   H
CONECT      C4     4 N    C5  H41C H42C
CONECT      C5     3 C4   C11  C6
CONECT      C11    3 C5   C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   N2   N1
CONECT      N2     3 C9  H21N H22N
CONECT      N1     2 C9   H1
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H4     1 N4
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H      1 N
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H1     1 N1
END   
HET    D6J             74
HETNAM     D6J (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-
HETNAM   2 D6J 3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino
HETNAM   3 D6J ]butanamide
FORMUL      D6J    C29 H35 N5 O4 S1

RESIDUE   D6K     24
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAC    4 CAK  H4   H5   H6
CONECT      CAE    4 CAK  H7   H8   H9
CONECT      CAH    4 CAI  CAL  H10  H11
CONECT      CAI    4 CAA  CAH  OAG  H12
CONECT      CAK    4 CAC  CAE  OAG  OAJ
CONECT      CAL    4 CAH  OAF  OAJ  H13
CONECT      OAF    2 CAL  H14
CONECT      OAG    2 CAI  CAK
CONECT      OAJ    2 CAK  CAL
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAL
CONECT      H14    1 OAF
END   
HET    D6K             24
HETNAM     D6K (4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
FORMUL      D6K    C7 H14 O3

RESIDUE   D6M     66
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C12
CONECT      N03    3 C02  C04  H03
CONECT      C04    4 N03  C05  C09  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  O08  OXT
CONECT      O08    1 C07
CONECT      C09    3 C04  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H11
CONECT      C12    4 C02  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      OXT    2 C07  HX0
CONECT      H03    1 N03
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      HX0    1 OXT
CONECT      H11    1 O11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    D6M             66
HETNAM     D6M N-hexadecanoyl-L-glutamic acid
FORMUL      D6M    C21 H39 N1 O5

RESIDUE   D6N     17
CONECT      FE1    3 S1A  S2A  S4A
CONECT      S1A    3 FE1  FE2  FE4
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE1  FE3  FE4
CONECT      FE2    4 S1A  S2A  CX   N2B
CONECT      FE3    4 S2A  S4A  CX   S5A
CONECT      FE4    3 S1A  S4A  CX
CONECT      S5A    2 FE3  FE7
CONECT      FE5    3 CX   S1B  S4B
CONECT      FE6    4 CX   S1B  S3B  N2B
CONECT      FE7    4 CX   S5A  S3B  S4B
CONECT      S1B    3 FE5  FE6  V1
CONECT      S3B    3 FE6  FE7  V1
CONECT      S4B    3 FE5  FE7  V1
CONECT      V1     3 S1B  S3B  S4B
CONECT      N2B    2 FE2  FE6
END   
HET    D6N             17
HETNAM     D6N FeV
FORMUL      D6N    C1 Fe7 N1 S7 V1

RESIDUE   D6O     15
CONECT      OB     1 CG
CONECT      CG     3 OB   CD2  OB2
CONECT      NE1    3 CZ   CG1  H1
CONECT      CZ     3 NE1  OH   CE2
CONECT      OH     1 CZ
CONECT      CE2    3 CZ   CD2  H2
CONECT      CD2    3 CG   CE2  H3
CONECT      CG1    3 NE1  OB1  H4
CONECT      OB1    1 CG1
CONECT      OB2    2 CG   H5
CONECT      H1     1 NE1
CONECT      H2     1 CE2
CONECT      H3     1 CD2
CONECT      H4     1 CG1
CONECT      H5     1 OB2
END   
HET    D6O             15
HETNAM     D6O (~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid
FORMUL      D6O    C5 H5 N1 O4

RESIDUE   D6P     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   C7   H6
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      C7     3 C6   P    H7
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H7     1 C7
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    D6P             30
HETSYN     D6P 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE
HETNAM     D6P (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID
FORMUL      D6P    C7 H15 O7 P1

RESIDUE   D6Q     56
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C8   N5
CONECT      C7     3 C8   N6   H1
CONECT      C8     3 C4   C7   C9
CONECT      C10    3 N12  C1   O11
CONECT      N12    3 C10  C13  C17
CONECT      C13    4 N12  C14  H2   H3
CONECT      C15    4 C21  C14  C16  C18
CONECT      C17    4 N12  C16  H4   H5
CONECT      C21    3 C15  N20  O22
CONECT      C24    3 C23  N26  O25
CONECT      C28    4 C27  F29  F30  F31
CONECT      C1     3 C10  C2   C9
CONECT      C14    4 C13  C15  H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C18    3 C15  C19  C35
CONECT      C19    3 C18  C32  N20
CONECT      C2     3 N3   C1   H10
CONECT      C23    4 C24  N20  H11  H12
CONECT      C27    4 C28  N26  H13  H14
CONECT      C32    3 C19  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  F37
CONECT      C35    3 C18  C34  F36
CONECT      C9     3 C8   C1   H17
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      F36    1 C35
CONECT      F37    1 C34
CONECT      N20    3 C21  C19  C23
CONECT      N26    3 C24  C27  H18
CONECT      N5     3 C4   N6   H19
CONECT      N6     2 C7   N5
CONECT      O11    1 C10
CONECT      O22    1 C21
CONECT      O25    1 C24
CONECT      H1     1 C7
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C2
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C9
CONECT      H18    1 N26
CONECT      H19    1 N5
END   
HET    D6Q             56
HETNAM     D6Q 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazol
HETNAM   2 D6Q o[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidi
HETNAM   3 D6Q ne]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
FORMUL      D6Q    C23 H19 F5 N6 O3

RESIDUE   D6R     38
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  O4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   O3
CONECT      C11    3 C8   C10  H3
CONECT      C7     3 N1   C3   O2
CONECT      C8     3 C11  N1   C2
CONECT      C9     3 C10  C12  O1
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C9   C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      N1     3 C7   C8   C16
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O1
CONECT      C15    3 C14  C10  H6
CONECT      C16    4 N1   H7   H8   H9
CONECT      C17    4 O3   H10  H11  H12
CONECT      C18    4 O4   H13  H14  H15
CONECT      C2     3 C8   C3   C1
CONECT      O1     2 C9   C1
CONECT      O2     1 C7
CONECT      O3     2 C6   C17
CONECT      O4     2 C14  C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
END   
HET    D6R             38
HETNAM     D6R 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.0
HETNAM   2 D6R 3,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
FORMUL      D6R    C18 H15 N1 O4

RESIDUE   D6S     39
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     3 C10  H4   H5
CONECT      C7     3 C6   C2   H7
CONECT      C8     4 C9   C13  N    H8
CONECT      C9     4 C8   C10  O2   H9
CONECT      C10    4 N1   C9   C11  H10
CONECT      C11    4 C10  C12  O1   H11
CONECT      C12    4 C11  O    H12  H13
CONECT      C13    4 C8   O1   O    H14
CONECT      O2     2 C9   H15
CONECT      O1     2 C11  C13
CONECT      O      2 C12  C13
CONECT      N      3 C8   C    C1
CONECT      C      4 N    H17  H18  H19
CONECT      C1     4 N    C2   H20  H21
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 O2
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C3
END   
HET    D6S             39
HETNAM     D6S (1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-di
HETNAM   2 D6S oxabicyclo[3.2.1]octan-3-ol
FORMUL      D6S    C14 H20 N2 O3

RESIDUE   D6T    109
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H2
CONECT      C10    3 C11  N1   O2
CONECT      C11    3 C10  C15  N2
CONECT      C12    3 C13  C36  N2
CONECT      C13    3 C12  C14  C39
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C11  C14  H4
CONECT      C16    3 C17  C5   N5
CONECT      C17    3 C16  N3   H5
CONECT      C18    3 C19  C23  N3
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C18  C22  H9
CONECT      C24    4 C21  C25  H10  H11
CONECT      C25    4 C24  N6   H12  H13
CONECT      C26    4 C27  N6   H14  H48
CONECT      C27    3 C26  C28  C31
CONECT      C28    3 C27  C29  C34
CONECT      C29    4 C28  C30  H15  H49
CONECT      C30    4 C29  N6   H16  H50
CONECT      C31    3 C27  C32  H17
CONECT      C32    3 C31  C33  O4
CONECT      C33    3 C32  C34  O3
CONECT      C34    3 C28  C33  H18
CONECT      C35    4 O3   H19  H20  H21
CONECT      C36    3 C12  C37  H22
CONECT      C37    3 C36  C38  H23
CONECT      C38    3 C37  C39  H24
CONECT      C39    3 C13  C38  H25
CONECT      C40    4 C41  O4   H26  H27
CONECT      C41    4 C40  O5   H28  H29
CONECT      C42    4 C43  O5   H30  H31
CONECT      C43    4 C42  O6   H32  H33
CONECT      C44    4 C45  O6   H34  H35
CONECT      C45    4 C44  O7   H36  H37
CONECT      C46    4 O7   H38  H39  H40
CONECT      C5     3 C4   C16  C6
CONECT      C6     3 C1   C5   H41
CONECT      C7     3 C2   C8   O1
CONECT      C8     4 C7   C9   H42  H43
CONECT      C9     4 C8   H44  H45  H46
CONECT      N1     3 C3   C10  H47
CONECT      N2     2 C11  C12
CONECT      N3     3 C17  C18  N4
CONECT      N4     2 N3   N5
CONECT      N5     2 C16  N4
CONECT      N6     3 C25  C26  C30
CONECT      O1     1 C7
CONECT      O2     1 C10
CONECT      O3     2 C33  C35
CONECT      O4     2 C32  C40
CONECT      O5     2 C41  C42
CONECT      O6     2 C43  C44
CONECT      O7     2 C45  C46
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C6
CONECT      H42    1 C8
CONECT      H43    1 C8
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C9
CONECT      H47    1 N1
CONECT      H48    1 C26
CONECT      H49    1 C29
CONECT      H50    1 C30
END   
HET    D6T            109
HETNAM     D6T ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)et
HETNAM   2 D6T hoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]p
HETNAM   3 D6T henyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline
HETNAM   4 D6T -2-carboxamide
FORMUL      D6T    C46 H50 N6 O7

RESIDUE   D6U     47
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  O4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   O3
CONECT      C11    3 C10  C12  O1
CONECT      C7     3 N1   C3   O2
CONECT      C8     3 C9   N1   C2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      N1     3 C7   C8   C16
CONECT      N2     2 C19  C20
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O1
CONECT      C15    3 C14  C10  H6
CONECT      C16    4 N1   H7   H8   H9
CONECT      C17    4 O3   H10  H11  H12
CONECT      C18    4 C19  O4   H13  H14
CONECT      C19    3 N2   C18  C23
CONECT      C2     3 C8   C3   C1
CONECT      C20    3 N2   C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C19  C22  H18
CONECT      O1     2 C11  C1
CONECT      O2     1 C7
CONECT      O3     2 C6   C17
CONECT      O4     2 C14  C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
END   
HET    D6U             47
HETNAM     D6U 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11
HETNAM   2 D6U -azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,
HETNAM   3 D6U 9,13(17),14-heptaen-12-one
FORMUL      D6U    C23 H18 N2 O4

RESIDUE   D6V     27
CONECT      C4     3 C5   C3   N
CONECT      C5     3 C4   C    H1
CONECT      C6     3 N1   C7   N
CONECT      N1     2 C6   C3
CONECT      C7     4 C6   C8   C10  H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      N2     3 C9   C10  H6
CONECT      C9     4 C8   N2   H8   H9
CONECT      C10    4 C7   N2   H10  H11
CONECT      C3     3 C4   N1   C2
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C2   C    H13
CONECT      N      3 C4   C6   H14
CONECT      C      3 C5   C1   H15
CONECT      H1     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 N
CONECT      H15    1 C
END   
HET    D6V             27
HETNAM     D6V 2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole
FORMUL      D6V    C11 H13 N3

RESIDUE   D6W     59
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   N6   H3   H4
CONECT      C8     4 N7   N9   H5   H6
CONECT      C10    3 C3   N9   O11
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 C14  C16  H8
CONECT      C17    3 C12  C16  H9
CONECT      C20    3 C21  C18  C25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C26  C23
CONECT      C24    3 C23  C25  H11
CONECT      C26    3 C22  N27  H12
CONECT      C1     4 C2   N6   H13  H14
CONECT      C2     4 C1   C3   H15  H16
CONECT      C3     4 C4   C10  C2   N7
CONECT      N6     3 C5   C1   C18
CONECT      N7     3 C8   C3   C12
CONECT      N9     3 C8   C10  C29
CONECT      O11    1 C10
CONECT      C12    3 C13  C17  N7
CONECT      C14    3 C13  C15  H17
CONECT      C16    3 C15  C17  H18
CONECT      C18    3 C20  N6   O19
CONECT      O19    1 C18
CONECT      C23    3 C22  C24  N28
CONECT      C25    3 C20  C24  H19
CONECT      N27    3 C26  N28  H20
CONECT      N28    2 C23  N27
CONECT      C29    4 N9   C30  H21  H22
CONECT      C30    3 C29  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H23
CONECT      C33    4 N32  H24  H25  H26
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C25
CONECT      H20    1 N27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 N32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
END   
HET    D6W             59
HETNAM     D6W 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phe
HETNAM   2 D6W nyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethan
HETNAM   3 D6W amide
FORMUL      D6W    C24 H26 N6 O3

RESIDUE   D6X     42
CONECT      C22    3 C23  C21  H1
CONECT      C23    3 C22  C24  H2
CONECT      C21    3 C22  C20  H3
CONECT      C17    3 C16  C20  H4
CONECT      C24    3 C23  C19  H5
CONECT      C16    3 C17  C15  H6
CONECT      C20    3 C21  C17  C19
CONECT      C19    3 C24  C20  N18
CONECT      C15    3 C16  N18  N12
CONECT      C8     3 C10  N7   N9
CONECT      C6     3 N7   N4   N5
CONECT      C2     3 C1   C3   H7
CONECT      C1     3 C2   C13  N5
CONECT      C3     3 C2   C14  N4
CONECT      C13    4 C1   H8   H9   H10
CONECT      C14    4 C3   H11  H12  H13
CONECT      C10    4 C8   C11  H14  H15
CONECT      C11    4 C10  N12  H16  H17
CONECT      N18    2 C19  C15
CONECT      N7     2 C8   C6
CONECT      N9     2 C8   N5
CONECT      N4     2 C6   C3
CONECT      N5     3 C6   C1   N9
CONECT      N12    3 C15  C11  H18
CONECT      H1     1 C22
CONECT      H2     1 C23
CONECT      H3     1 C21
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C16
CONECT      H7     1 C2
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 N12
END   
HET    D6X             42
HETNAM     D6X N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl
HETNAM   2 D6X )ethyl]quinolin-2-amine
FORMUL      D6X    C18 H18 N6

RESIDUE   D6Y     33
CONECT      C4     3 C5   O    C1
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   N
CONECT      N1     3 C8   H2   H3
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 N1   C7   C9   C10
CONECT      C9     4 C8   O1   H7   H8
CONECT      C10    4 C8   O1   H9   H10
CONECT      O1     2 C9   C10
CONECT      N      2 C6   O
CONECT      O      2 C4   N
CONECT      C1     4 C4   C3   C2   C
CONECT      C3     4 C1   H11  H12  H13
CONECT      C2     4 C1   H14  H15  H16
CONECT      C      4 C1   H17  H18  H19
CONECT      H1     1 C5
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
END   
HET    D6Y             33
HETNAM     D6Y 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
FORMUL      D6Y    C11 H18 N2 O2

RESIDUE   D6Z     56
CONECT      C4     3 C5   C3   H38
CONECT      C5     3 C4   C6   H39
CONECT      C6     3 C5   C36  N7
CONECT      C8     4 C9   N7   H40  H41
CONECT      C13    4 C12  F14  F15  F16
CONECT      C17    3 C19  N7   O18
CONECT      C20    4 C21  C19  H45  H46
CONECT      C21    4 C20  N22  H47  H48
CONECT      C24    4 C19  C23  H51  H52
CONECT      C26    3 C25  C27  N31
CONECT      C28    3 C27  C29  H54
CONECT      C12    4 C13  N11  H43  H44
CONECT      C19    4 C17  C20  C24  C36
CONECT      C2     3 C3   C36  BR1
CONECT      C23    4 C24  N22  H49  H50
CONECT      C25    3 C26  N22  O35
CONECT      C27    3 C26  C28  H53
CONECT      C29    3 C28  C30  N34
CONECT      C3     3 C4   C2   H37
CONECT      C30    3 C29  C32  N31
CONECT      C32    3 C30  N33  H55
CONECT      C36    3 C6   C19  C2
CONECT      C9     3 C8   N11  O10
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      N11    3 C12  C9   H42
CONECT      N22    3 C21  C23  C25
CONECT      N31    2 C26  C30
CONECT      N33    2 C32  N34
CONECT      N34    3 C29  N33  H56
CONECT      N7     3 C6   C8   C17
CONECT      O10    1 C9
CONECT      O18    1 C17
CONECT      O35    1 C25
CONECT      BR1    1 C2
CONECT      H38    1 C4
CONECT      H39    1 C5
CONECT      H40    1 C8
CONECT      H41    1 C8
CONECT      H45    1 C20
CONECT      H46    1 C20
CONECT      H47    1 C21
CONECT      H48    1 C21
CONECT      H51    1 C24
CONECT      H52    1 C24
CONECT      H54    1 C28
CONECT      H43    1 C12
CONECT      H44    1 C12
CONECT      H49    1 C23
CONECT      H50    1 C23
CONECT      H53    1 C27
CONECT      H37    1 C3
CONECT      H55    1 C32
CONECT      H42    1 N11
CONECT      H56    1 N34
END   
HET    D6Z             56
HETNAM     D6Z 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]
HETNAM   2 D6Z pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl
HETNAM   3 D6Z ]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
FORMUL      D6Z    C23 H20 Br1 F3 N6 O3

RESIDUE   D70    115
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  HA
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  HB
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    4 C4   N5   C10  CAM
CONECT      N5     3 C4X  C5X  H5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    4 N1   C4X  N10  H10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HC
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HD
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HE
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 PA   P
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAD    3 CAH  CAB  HAD
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAP    3 CAH  CAI  CAM
CONECT      CAM    4 C4X  CAP  CAL  HAM
CONECT      CAL    4 CAM  CAO HAL1 HAL2
CONECT      CAO    3 CAL  NAA  CAN
CONECT      NAA    2 CAO  HAA
CONECT      CAN    4 CAO  CAQ HAN1 HAN2
CONECT      CAQ    4 CAN HAQ1 HAQ2 HAQ3
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT      HA     1 O3B
CONECT      H2B    1 C2B
CONECT      HB     1 O2B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      H1     1 N1
CONECT      H10    1 C10
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      HAM    1 CAM
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT      HC     1 O2'
CONECT      H3'    1 C3'
CONECT      HD     1 O3'
CONECT      H4'    1 C4'
CONECT      HE     1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAA    1 NAA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
END   
HET    D70            115
HETNAM     D70 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 D70 etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-
HETNAM   3 D70 5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-d
HETNAM   4 D70 imethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteri
HETNAM   5 D70 din-10(2H)-yl]pentyl dihydrogen diphosphate
FORMUL      D70    C38 H50 N10 O15 P2

RESIDUE   D71     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   N13  N4
CONECT      C5     3 C6   N4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C14    3 N13  O52  N15
CONECT      O56    1 N54
CONECT      N54    3 O56  O58  C40
CONECT      O58    1 N54
CONECT      C40    3 N54  C39  C41
CONECT      C39    3 C40  C22  H39
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C22  H43
CONECT      C22    3 C39  C43  N13
CONECT      N13    3 C3   C14  C22
CONECT      N4     2 C3   C5
CONECT      O52    1 C14
CONECT      N15    3 C14  C16  C24
CONECT      C16    3 C2   N15  O50
CONECT      O50    1 C16
CONECT      C24    4 N15  C26  H24 H24A
CONECT      C26    3 C24  C32  C28
CONECT      C32    3 C26  C31  H32
CONECT      C31    3 C32  N30  H31
CONECT      N30    2 C31  C29
CONECT      C29    3 N30  C28  H29
CONECT      C28    3 C26  C29  H28
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    D71             41
HETNAM     D71 1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]py
HETNAM   2 D71 rimidine-2,4(1H,3H)-dione
FORMUL      D71    C19 H13 N5 O4

RESIDUE   D72     37
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6  CL24
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   CL8
CONECT      C5     3 C2   C4   O9
CONECT      C6     3 C2   C3   O10
CONECT      C7     3 C3   C11  H7
CONECT      CL8    1 C4
CONECT      O9     2 C5   C17
CONECT      O10    2 C6   C13
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C11  O15  O16
CONECT      C13    4 O10  C11  C14  H13
CONECT      C14    4 C13  F21  F22  F23
CONECT      O15    2 C12 H131
CONECT      O16    1 C12
CONECT      C17    4 O9   C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      F21    1 C14
CONECT      F22    1 C14
CONECT      F23    1 C14
CONECT     CL24    1 C2
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     H131    1 O15
END   
HET    D72             37
HETNAM     D72 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethy
HETNAM   2 D72 l)-2H-chromene-3-carboxylic acid
FORMUL      D72    C15 H13 Cl2 F3 O4

RESIDUE   D73    110
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     3 C4X  C5X  HN5
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4X
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  HO1A
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    4 C4   N5   C10  CAM
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      NAA    2 CAO HNAA
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAL    4 CAM  CAO  HAL HALA
CONECT      CAM    4 C4X  CAL  CAP  HAM
CONECT      CAN    4 CAO  HAN HANA HANB
CONECT      CAO    3 NAA  CAL  CAN
CONECT      CAP    3 CAH  CAI  CAM
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT     HNAA    1 NAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
END   
HET    D73            110
HETNAM     D73 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 D73 etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-
HETNAM   3 D73 5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethy
HETNAM   4 D73 l-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-
HETNAM   5 D73 yl]pentyl dihydrogen diphosphate
FORMUL      D73    C37 H46 N10 O15 P2

RESIDUE   D74     32
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C5   C8   C11  H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   C10  O1   H6
CONECT      C10    4 C9   C11  O    H7
CONECT      C11    4 C7   C10  N    H8
CONECT      O1     2 C9   H9
CONECT      O      2 C10  H10
CONECT      N      3 C11  H11  H12
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C3   C1   H15
CONECT      C1     3 C6   C2   C
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 O1
CONECT      H10    1 O
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    D74             32
HETNAM     D74 (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,
HETNAM   2 D74 2-diol
FORMUL      D74    C12 H17 N1 O2

RESIDUE   D75     49
CONECT      C1     4 C2   O5   O10  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O10    2 C1   C12
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 O10  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  O20
CONECT      C17    3 C15  C18  O27
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  O20  H19
CONECT      O20    2 C16  C19
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O27    1 C17
CONECT      O28    2 C24 HO28
CONECT      O6A    2 C6  HO6A
CONECT      O6B    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H14    1 C14
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HO28    1 O28
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HO6A    1 O6A
CONECT      H19    1 C19
END   
HET    D75             49
HETNAM     D75 DAIDZEIN-7-O-GLUCURONIDE
FORMUL      D75    C21 H18 O10

RESIDUE   D76     59
CONECT      CZ7    4 NZ2 HZ71 HZ72 HZ73
CONECT      NZ2    3 CZ7  CZ3  CZ4
CONECT      CZ3    4 NZ2  CZ2 HZ31 HZ32
CONECT      CZ4    4 NZ2  CZ5 HZ41 HZ42
CONECT      CZ5    4 CZ4  CZ6 HZ51 HZ52
CONECT      CZ6    3 CZ5  CZ2  NZ1
CONECT      CZ2    3 CZ3  CZ6  SZ1
CONECT      NZ1    2 CZ6  CZ1
CONECT      CZ1    3 NZ1  SZ1  CC1
CONECT      SZ1    2 CZ2  CZ1
CONECT      CC1    3 CZ1  OC1  NP2
CONECT      OC1    1 CC1
CONECT      NP2    3 CC1  CP3  CP2
CONECT      CP3    4 NP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  NP1 HP41 HP42
CONECT      CP2    4 NP2  CC2  CP1  HP2
CONECT      CC2    3 CP2  OC2  NC2
CONECT      OC2    1 CC2
CONECT      NC2    3 CC2 HC21 HC22
CONECT      CP1    4 CP2  NP1 HP11 HP12
CONECT      NP1    3 CP4  CP1  S1
CONECT      S1     4 NP1  O1   O2   CN1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      CN1    3 S1   CN2  C10
CONECT      CN2    3 CN1  CN3  HN2
CONECT      CN3    3 CN2  CN4  HN3
CONECT      CN4    3 CN3  CN5  CN9
CONECT      CN5    3 CN4  CN6  HN5
CONECT      CN9    3 CN4  C10  CN8
CONECT      C10    3 CN1  CN9  H10
CONECT      CN8    3 CN9  CN7  HN8
CONECT      CN7    3 CN8  CN6  HN7
CONECT      CN6    3 CN5  CN7  CL1
CONECT      CL1    1 CN6
CONECT     HZ71    1 CZ7
CONECT     HZ72    1 CZ7
CONECT     HZ73    1 CZ7
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HZ41    1 CZ4
CONECT     HZ42    1 CZ4
CONECT     HZ51    1 CZ5
CONECT     HZ52    1 CZ5
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP2    1 CP2
CONECT     HC21    1 NC2
CONECT     HC22    1 NC2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HN2    1 CN2
CONECT      HN3    1 CN3
CONECT      HN5    1 CN5
CONECT      H10    1 C10
CONECT      HN8    1 CN8
CONECT      HN7    1 CN7
END   
HET    D76             59
HETSYN     D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-
HETSYN   2 D76 YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONY
HETSYN   3 D76 L)PIPERAZINE
HETNAM     D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5
HETNAM   2 D76 ,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONY
HETNAM   3 D76 L]PIPERAZ INE-2-CARBOXAMIDE
FORMUL      D76    C23 H24 Cl1 N5 O4 S2

RESIDUE   D77     62
CONECT      CAA    4 OAV  H1   H2   H3
CONECT      OAV    2 CAA  CAX
CONECT      CAX    3 OAV  OAC  CBK
CONECT      OAC    1 CAX
CONECT      CBK    4 CAX  OAJ  CBM  H4
CONECT      OAJ    2 CBK  H5
CONECT      CBM    4 CBK  CAB  OAK  CBO
CONECT      CAB    4 CBM  H6   H7   H8
CONECT      OAK    2 CBM  H9
CONECT      CBO    4 CBM  OAW  CBN  CBL
CONECT      OAW    2 CBO  CBN
CONECT      CBN    4 CBO  OAW  CBB  CBJ
CONECT      CBB    3 CBN  CAT  CBC
CONECT      CAT    3 CBB  CAZ  H10
CONECT      CAZ    3 CAT  OAG  CBH
CONECT      OAG    2 CAZ  H11
CONECT      CBH    3 CAZ  CBD  CBI
CONECT      CBD    3 CBH  OAD  CBF
CONECT      OAD    1 CBD
CONECT      CBF    3 CBD  CAS  CBG
CONECT      CAS    3 CBF  CAR  H12
CONECT      CAR    3 CAS  CAY  H13
CONECT      CAY    3 CAR  OAF  CBA
CONECT      OAF    2 CAY  H14
CONECT      CBA    3 CAY  OAH  CBG
CONECT      OAH    2 CBA  H15
CONECT      CBG    3 CBF  CBA  CBE
CONECT      CBE    3 CBG  OAE  CBI
CONECT      OAE    1 CBE
CONECT      CBI    3 CBH  CBE  CBC
CONECT      CBC    3 CBB  CBI  NAU
CONECT      NAU    3 CBC  CBL  H16
CONECT      CBL    4 CBO  NAU  CAO  H17
CONECT      CAO    2 CBL  CAM
CONECT      CAM    2 CAO  CAQ
CONECT      CAQ    3 CAM  CAP  H18
CONECT      CAP    3 CAQ  CAL  H20
CONECT      CAL    2 CAP  CAN
CONECT      CAN    2 CAL  CBJ
CONECT      CBJ    4 CBN  CAN  OAI  H22
CONECT      OAI    2 CBJ  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBK
CONECT      H5     1 OAJ
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 OAK
CONECT      H10    1 CAT
CONECT      H11    1 OAG
CONECT      H12    1 CAS
CONECT      H13    1 CAR
CONECT      H14    1 OAF
CONECT      H15    1 OAH
CONECT      H16    1 NAU
CONECT      H17    1 CBL
CONECT      H18    1 CAQ
CONECT      H20    1 CAP
CONECT      H22    1 CBJ
CONECT      H23    1 OAI
END   
HET    D77             62
HETNAM     D77 methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-
HETNAM   2 D77 3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11
HETNAM   3 D77 aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]qu
HETNAM   4 D77 inolin-11a-yl]butanoate
FORMUL      D77    C29 H21 N1 O11

RESIDUE   D78     82
CONECT      O9     1 S8
CONECT      S8     4 O9   O10  C5   N11
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O19  C7
CONECT      O19    2 C2   C18
CONECT      C18    4 O19  H18 H18A H18B
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      C29    4 C21  O28  C25  H29
CONECT      O28    2 C29  C26
CONECT      C26    3 O28  O27  N24
CONECT      O27    1 C26
CONECT      C25    4 C29  N24  H25 H25A
CONECT      N24    3 C26  C25  C43
CONECT      C43    3 N24  C44  C42
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C45  C41  H40
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C40  C42  C46
CONECT      C46    4 C41  F1   F2   F3
CONECT      F1     1 C46
CONECT      F2     1 C46
CONECT      F3     1 C46
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H40    1 C40
CONECT      H42    1 C42
END   
HET    D78             82
HETSYN     D78 (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl
HETSYN   2 D78 )sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(tri
HETSYN   3 D78 fluoromet hyl)phenyl]-1,3-oxazolidine-5-carboxamide
HETNAM     D78 (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl
HETNAM   2 D78 ](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3
HETNAM   3 D78 -[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide
FORMUL      D78    C32 H36 F3 N3 O7 S1

RESIDUE   D79     43
CONECT      C26    3 C27  C25  H1
CONECT      C27    3 C26  C22  H2
CONECT      C25    3 C26  N24  H3
CONECT      C22    3 C27  C23  C18
CONECT      C23    3 C22  N24  N20
CONECT      C18    3 C22  N17  N19
CONECT      C3     3 C5   N1   N2
CONECT      C8     3 N1   N9   N7
CONECT      C11    3 C12  C10  H4
CONECT      C15    3 C16  C4   H5
CONECT      C12    3 C11  C14  N7
CONECT      C16    3 C15  N19  O21
CONECT      C10    3 C11  C13  N9
CONECT      C4     3 C15  C6   N17
CONECT      C14    4 C12  H7   H8   H9
CONECT      C13    4 C10  H10  H11  H12
CONECT      C5     4 C3   C6   H13  H14
CONECT      C6     4 C4   C5   H15  H16
CONECT      N24    2 C25  C23
CONECT      N20    2 C23  N19
CONECT      N1     2 C3   C8
CONECT      N2     2 C3   N7
CONECT      N17    2 C18  C4
CONECT      N9     2 C8   C10
CONECT      N19    3 C18  C16  N20
CONECT      N7     3 C8   C12  N2
CONECT      O21    2 C16  H6
CONECT      H1     1 C26
CONECT      H2     1 C27
CONECT      H3     1 C25
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H6     1 O21
END   
HET    D79             43
HETNAM     D79 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl
HETNAM   2 D79 )ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-
HETNAM   3 D79 1,3,5,8,10,12-hexaen-6-ol
FORMUL      D79    C18 H16 N8 O1

RESIDUE   D7A     45
CONECT      CAB    4 OAR  H1   H2   H3
CONECT      OAR    2 CAB  CAX
CONECT      CAX    3 OAR  CAM  CAW
CONECT      CAM    3 CAX  CAT  H4
CONECT      CAW    3 CAX  OAQ  CAL
CONECT      OAQ    2 CAW  CAA
CONECT      CAA    4 OAQ  H5   H6   H7
CONECT      CAL    3 CAW  CAG  H8
CONECT      CAG    3 CAL  CAT  H9
CONECT      CAT    3 CAM  CAG  CAO
CONECT      CAO    4 CAT  CAN  H10  H11
CONECT      CAN    4 CAO  NAP  H12  H13
CONECT      NAP    3 CAN  CAS  H14
CONECT      CAS    3 NAP  OAD  CAU
CONECT      OAD    1 CAS
CONECT      CAU    3 CAS  CAI  CAH
CONECT      CAI    3 CAU  CAK  H15
CONECT      CAK    3 CAI  CAV  H16
CONECT      CAH    3 CAU  CAJ  H17
CONECT      CAJ    3 CAH  CAV  H18
CONECT      CAV    3 CAK  CAJ  SAY
CONECT      SAY    4 CAV  OAE  OAF  NAC
CONECT      OAE    1 SAY
CONECT      OAF    1 SAY
CONECT      NAC    3 SAY  H19  H20
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAL
CONECT      H9     1 CAG
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 NAP
CONECT      H15    1 CAI
CONECT      H16    1 CAK
CONECT      H17    1 CAH
CONECT      H18    1 CAJ
CONECT      H19    1 NAC
CONECT      H20    1 NAC
END   
HET    D7A             45
HETNAM     D7A N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
FORMUL      D7A    C17 H20 N2 O5 S1

RESIDUE   D7B     62
CONECT      C10    4 C08  N13  H1   H2
CONECT      C17    3 C26  C14  C18
CONECT      C20    3 C22  C18  H3
CONECT      C22    3 C20  C24  H4
CONECT      C24    3 C22  C26  H5
CONECT      C26    3 C17  C24  C27
CONECT      C01    4 C05  H6   H7   H8
CONECT      C05    3 C01  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08  C40
CONECT      C08    4 C10  N07  C55  H9
CONECT      N13    3 C10  C14  C32
CONECT      C14    4 C17  N13  H10  H11
CONECT      C18    3 C17  C20  H12
CONECT      C27    4 C26  O30  H13  H14
CONECT      O30    2 C27  H15
CONECT      C32    3 N13  C33  C40
CONECT      C33    3 C32  C35  H16
CONECT      C35    3 C33  C36  C41
CONECT      C36    3 C35  C38  H17
CONECT      C38    3 C36  C40  H18
CONECT      C40    3 N07  C32  C38
CONECT      C41    3 C35  C42  C52
CONECT      C42    3 C41  C44  H19
CONECT      C44    4 C42  N47  H20  H21
CONECT      N47    3 C44  C49  H22
CONECT      C49    4 N47  C52  H24  H25
CONECT      C52    4 C41  C49  H26  H27
CONECT      C55    4 C08  C57  C60  H28
CONECT      C57    4 C55  C60  H29  H30
CONECT      C60    4 C55  C57  H31  H32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C08
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 O30
CONECT      H16    1 C33
CONECT      H17    1 C36
CONECT      H18    1 C38
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C44
CONECT      H22    1 N47
CONECT      H24    1 C49
CONECT      H25    1 C49
CONECT      H26    1 C52
CONECT      H27    1 C52
CONECT      H28    1 C55
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 C60
CONECT      H32    1 C60
END   
HET    D7B             62
HETNAM     D7B (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2
HETNAM   2 D7B ,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H
HETNAM   3 D7B )-yl)ethanone
FORMUL      D7B    C26 H31 N3 O2

RESIDUE   D7C     46
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C12  H2
CONECT      C9     3 C10  C8   H3
CONECT      C12    3 C11  C7   H4
CONECT      C8     3 C9   C7   N6
CONECT      C7     3 C12  C8   N4
CONECT      C16    3 C15  N18  N17
CONECT      C19    3 N18  N24  N20
CONECT      C5     3 N6   N4   N3
CONECT      C22    3 C21  C23  H5
CONECT      C21    3 C22  C25  N20
CONECT      C23    3 C22  C26  N24
CONECT      C13    3 C15  N3   O14
CONECT      C1     4 C2   N4   H6   H7
CONECT      C2     4 C1   C27  N3   H8
CONECT      C25    4 C21  H9   H10  H11
CONECT      C26    4 C23  H12  H13  H14
CONECT      C27    4 C2   H15  H16  H17
CONECT      C15    4 C16  C13  H18  H19
CONECT      N6     2 C8   C5
CONECT      N18    2 C16  C19
CONECT      N17    2 C16  N20
CONECT      N24    2 C19  C23
CONECT      N4     3 C7   C5   C1
CONECT      N20    3 C19  C21  N17
CONECT      N3     3 C5   C13  C2
CONECT      O14    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C22
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C15
CONECT      H19    1 C15
END   
HET    D7C             46
HETNAM     D7C 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1
HETNAM   2 D7C -[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3
HETNAM   3 D7C -yl]ethanone
FORMUL      D7C    C19 H19 N7 O1

RESIDUE   D7D     43
CONECT      C1     3 C2   N4   N1
CONECT      C2     3 C1   C12  C3
CONECT      N3     3 C6   S    H8
CONECT      C4     4 C5   C7   N2   H
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 N3   C5   C7   H1
CONECT      C8     4 C9   S    H10  H9
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C9   H15  H14  H13
CONECT      C11    4 N2   H18  H17  H16
CONECT      C12    3 C2   C13  H19
CONECT      C13    3 C12  N4   H20
CONECT      O1     1 S
CONECT      S      4 N3   C8   O1   O
CONECT      O      1 S
CONECT      C7     4 C4   C6   H7   H6
CONECT      N2     3 C4   C11  C3
CONECT      C3     3 C2   N2   N
CONECT      N      2 C3   C
CONECT      N4     3 C1   C13  H2
CONECT      N1     2 C1   C
CONECT      C      3 N    N1   H3
CONECT      H8     1 N3
CONECT      H      1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H1     1 C6
CONECT      H10    1 C8
CONECT      H9     1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H15    1 C10
CONECT      H14    1 C10
CONECT      H13    1 C10
CONECT      H18    1 C11
CONECT      H17    1 C11
CONECT      H16    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H2     1 N4
CONECT      H3     1 C
END   
HET    D7D             43
HETNAM     D7D N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]
HETNAM   2 D7D cyclobutyl}propane-1-sulfonamide
FORMUL      D7D    C14 H21 N5 O2 S1

RESIDUE   D7E     45
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   C11
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C26
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   N10
CONECT      N10    2 C9   C11
CONECT      C11    3 N3   N10  C12
CONECT      C12    4 C11  C14  N15  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      N15    3 C12  S16  H15
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     CL25    1 C22
CONECT      C26    4 C6   F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 N15
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    D7E             45
HETNAM     D7E 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimid
HETNAM   2 D7E azol-2-yl]ethyl]benzenesulfonamide
FORMUL      D7E    C18 H17 Cl1 F3 N3 O2 S1

RESIDUE   D7F     55
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  O4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   O3
CONECT      C11    3 C10  C12  O1
CONECT      C7     3 N1   C3   O2
CONECT      C8     3 C9   N1   C2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C14  C12  H5
CONECT      N1     3 C7   C8   C16
CONECT      N2     3 C19  C20  C22
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O1
CONECT      C15    3 C14  C10  H7
CONECT      C16    4 N1   H8   H9   H10
CONECT      C17    4 O3   H11  H12  H13
CONECT      C18    4 C19  O4   H14  H15
CONECT      C19    4 N2   C18  H16  H17
CONECT      C2     3 C8   C3   C1
CONECT      C20    4 N2   C21  H18  H19
CONECT      C21    4 C20  H20  H21  H22
CONECT      C22    4 N2   C23  H23  H24
CONECT      C23    4 C22  H25  H26  H27
CONECT      O1     2 C11  C1
CONECT      O2     1 C7
CONECT      O3     2 C6   C17
CONECT      O4     2 C14  C18
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
END   
HET    D7F             55
HETNAM     D7F 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-1
HETNAM   2 D7F 1-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7
HETNAM   3 D7F ,9,13,15-heptaen-12-one
FORMUL      D7F    C23 H26 N2 O4

RESIDUE   D7G     72
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C3   C4   H51  H52
CONECT      C6     4 C1   N2   C19  H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   N3   C15  H8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     3 N3   O4   O5
CONECT      O4     1 C9
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  C12
CONECT      C12    4 O6   C13 H121 H122
CONECT      C13    4 C12  O7  H131 H132
CONECT      O7     2 C13  C14
CONECT      C14    4 O7  H141 H142 H143
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C6   C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    D7G             72
HETSYN     D7G SNJ-1945
HETNAM     D7G ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXO
HETNAM   2 D7G PROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-ME
HETNAM   3 D7G THOXY-3-OXAPENTYL ESTER
FORMUL      D7G    C25 H37 N3 O7

RESIDUE   D7H     61
CONECT      C10    4 C08  N13  H1   H2
CONECT      C17    3 C26  C14  C18
CONECT      C20    3 C22  C18  H3
CONECT      C22    3 C20  C24  H4
CONECT      C24    3 C22  C26  H5
CONECT      C26    3 C17  C24  C27
CONECT      C01    4 C05  H6   H7   H8
CONECT      C05    3 C01  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08  C40
CONECT      C08    4 C10  N07  C54  H9
CONECT      N13    3 C10  C14  C32
CONECT      C14    4 C17  N13  H10  H11
CONECT      C18    3 C17  C20  H12
CONECT      C27    4 C26  O30  H13  H14
CONECT      O30    2 C27  H15
CONECT      C32    3 N13  C33  C40
CONECT      C33    3 C32  C35  H16
CONECT      C35    3 C33  C36  C41
CONECT      C36    3 C35  C38  H17
CONECT      C38    3 C36  C40  H18
CONECT      C40    3 N07  C32  C38
CONECT      C41    3 C35  C42  C47
CONECT      C42    3 C41  N44  H19
CONECT      N44    2 C42  C45
CONECT      C45    3 N44  N46  C49
CONECT      N46    2 C45  C47
CONECT      C47    3 C41  N46  H20
CONECT      C49    3 C45  N50  O53
CONECT      N50    3 C49  H21  H22
CONECT      O53    1 C49
CONECT      C54    4 C08  C56  C59  H23
CONECT      C56    4 C54  C59  H24  H25
CONECT      C59    4 C54  C56  H26  H27
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C08
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 O30
CONECT      H16    1 C33
CONECT      H17    1 C36
CONECT      H18    1 C38
CONECT      H19    1 C42
CONECT      H20    1 C47
CONECT      H21    1 N50
CONECT      H22    1 N50
CONECT      H23    1 C54
CONECT      H24    1 C56
CONECT      H25    1 C56
CONECT      H26    1 C59
CONECT      H27    1 C59
END   
HET    D7H             61
HETNAM     D7H (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzy
HETNAM   2 D7H l)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carbo
HETNAM   3 D7H xamide
FORMUL      D7H    C26 H27 N5 O3

RESIDUE   D7I     66
CONECT      C1     3 C2   C6   O1
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2     3 C1   C3   O2
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3     3 C2   C4   H3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4     3 C3   C5   O4
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5     3 C4   C6   O5
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6     3 C1   C5   H6
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7     4 C7'  O1   H71  H72
CONECT      C7'    4 C7   O1' H7'2 H7'1
CONECT      O1     2 C1   C7
CONECT      O1'    2 C1'  C7'
CONECT      O2     2 C2   P2
CONECT      O2'    2 C2'  P2'
CONECT      O21    2 P2   H1
CONECT      O22    2 P2   H2
CONECT      O23    1 P2
CONECT      O4     2 C4   P4
CONECT      O4'    2 C4'  P4'
CONECT      O41    2 P4   H4
CONECT      O42    2 P4   H5
CONECT      O43    1 P4
CONECT      O5     2 C5   P5
CONECT      O5'    2 C5'  P5'
CONECT      O51    1 P5
CONECT      O52    2 P5   H7
CONECT      O53    2 P5   H8
CONECT      P2     4 O2   O21  O22  O23
CONECT      P2'    4 O2' O21' O22' O23'
CONECT      P4     4 O4   O41  O42  O43
CONECT      P4'    4 O4' O41' O42' O43'
CONECT      P5     4 O5   O51  O52  O53
CONECT      P5'    4 O5' O51' O52' O53'
CONECT     O21'    2 P2'  H9
CONECT     O22'    1 P2'
CONECT     O23'    2 P2'  H10
CONECT     O41'    2 P4'  H11
CONECT     O42'    2 P4'  H12
CONECT     O43'    1 P4'
CONECT     O51'    2 P5'  H13
CONECT     O52'    1 P5'
CONECT     O53'    2 P5'  H14
CONECT      H3     1 C3
CONECT      H3'    1 C3'
CONECT      H6     1 C6
CONECT      H6'    1 C6'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H7'2    1 C7'
CONECT     H7'1    1 C7'
xxCONECT      H1     1 O21
xxCONECT      H2     1 O22
xxCONECT      H4     1 O41
xxCONECT      H5     1 O42
xxCONECT      H7     1 O52
xxCONECT      H8     1 O53
xxCONECT      H9     1O21'
xxCONECT      H10    1O23'
xxCONECT      H11    1O41'
xxCONECT      H12    1O42'
xxCONECT      H13    1O51'
xxCONECT      H14    1O53'
END   
HET    D7I             66
HETNAM     D7I 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetr
HETNAM   2 D7I ayl)hexakisphosphate
FORMUL      D7I    C14 H20 O26 P6

RESIDUE   D7J     72
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  N04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C05    4 C06  C25  N04  H8
CONECT      C06    4 C05  S07  H9   H10
CONECT      C08    4 C09  S07  H11  H12
CONECT      C09    4 C08  C10  N17  H13
CONECT      C10    4 C09  C11  H14  H15
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C11  C15  H20
CONECT      C18    3 N17  O19  O20
CONECT      C21    4 C22  C23  C24  O20
CONECT      C22    4 C21  H21  H22  H23
CONECT      C23    4 C21  H24  H25  H26
CONECT      C24    4 C21  H27  H28  H29
CONECT      C25    3 C05  N27  O26
CONECT      C28    4 C29  N27  H30  H31
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H32
CONECT      C31    3 C30  C32  H33
CONECT      C32    3 C31  N33  H34
CONECT      C34    3 C29  N33  H35
CONECT      N04    3 C02  C05  H36
CONECT      N17    3 C09  C18  H38
CONECT      N27    3 C25  C28  H39
CONECT      N33    2 C32  C34
CONECT      O19    1 C18
CONECT      O20    2 C18  C21
CONECT      O26    1 C25
CONECT      S07    2 C06  C08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 N04
CONECT      H38    1 N17
CONECT      H39    1 N27
END   
HET    D7J             72
HETNAM     D7J tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-
HETNAM   2 D7J 3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-pheny
HETNAM   3 D7J lpropan-2-yl]carbamate
FORMUL      D7J    C26 H38 N4 O3 S1

RESIDUE   D7K     67
CONECT      PA     4 O1A  O2A  O3A  O01
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O1B    2 PB  HO1B
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HO3B
CONECT      O3A    2 PA   PB
CONECT      O01    2 PA   C01
CONECT      C01    4 O01  C05  H01 H01A
CONECT      C05    4 C01  C04  H05 H05A
CONECT      C04    3 C05  C03  S1
CONECT      C03    3 C04  CM4  N3
CONECT      CM4    4 C03  HM4 HM4A HM4B
CONECT      S1     2 C04  C02
CONECT      C02    3 S1   N3   C7
CONECT      N3     3 C03  C02  C7,
CONECT      C7,    4 N3   C5,  H7, H7,A
CONECT      C5,    3 C7,  C6,  C4,
CONECT      C6,    3 C5,  N1,  H6,
CONECT      C4,    3 C5,  N4,  N3,
CONECT      N4,    3 C4, HN4, HN4A
CONECT      N3,    2 C4,  C2,
CONECT      C2,    3 N3,  N1,  CM2
CONECT      N1,    2 C6,  C2,
CONECT      CM2    4 C2,  HM2 HM2A HM2B
CONECT      O12    1 P8
CONECT      P8     4 O12  O11  O9   C7
CONECT      O11    2 P8  HO11
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C7     4 C02  P8   O7   C2
CONECT      O7     2 C7   HO7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
CONECT      H7,    1 C7,
CONECT     H7,A    1 C7,
CONECT      H6,    1 C6,
CONECT     HN4,    1 N4,
CONECT     HN4A    1 N4,
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
xxCONECT     HO11    1 O11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    D7K             67
HETNAM     D7K 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydro
HETNAM   2 D7K xy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[
HETNAM   3 D7K (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl
HETNAM   4 D7K -1,3-thiazol-3-ium
FORMUL      D7K    C20 H28 N4 O11 P3 S1 1+

RESIDUE   D7L     35
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  O4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   O3
CONECT      C11    3 C8   C10  H3
CONECT      C7     3 N1   C3   O2
CONECT      C8     3 C11  N1   C2
CONECT      C9     3 C10  C12  O1
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C9   C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      N1     3 C7   C8   C16
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O1
CONECT      C15    3 C14  C10  H8
CONECT      C16    4 N1   H9   H10  H11
CONECT      C17    4 O3   H12  H13  H14
CONECT      C2     3 C8   C3   C1
CONECT      O1     2 C9   C1
CONECT      O2     1 C7
CONECT      O3     2 C6   C17
CONECT      O4     2 C14  H15
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 O4
END   
HET    D7L             35
HETNAM     D7L 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8
HETNAM   2 D7L .6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-hept
HETNAM   3 D7L aen-12-one
FORMUL      D7L    C17 H13 N1 O4

RESIDUE   D7M     63
CONECT      C20    3 C13  O21  N22
CONECT      C10    4 C09  S11  H1   H2
CONECT      C12    4 C13  S11  H3   H4
CONECT      C13    4 C20  C12  N14  H5
CONECT      C15    4 C16  C19  N14  H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C15  C18  H13  H14
CONECT      C01    4 C02  H15  H16  H17
CONECT      C02    4 C01  C03  C04  O05
CONECT      C03    4 C02  H18  H19  H20
CONECT      C04    4 C02  H21  H22  H23
CONECT      O05    2 C02  C06
CONECT      C06    3 O05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H24
CONECT      C09    4 C10  N08  H25  H26
CONECT      S11    2 C10  C12
CONECT      N14    3 C13  C15  H27
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H29
CONECT      C23    4 N22  C24  H30  H31
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H32
CONECT      C26    3 C25  C27  H33
CONECT      C27    3 C26  N28  H34
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H35
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C03
CONECT      H19    1 C03
CONECT      H20    1 C03
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C04
CONECT      H24    1 N08
CONECT      H25    1 C09
CONECT      H26    1 C09
CONECT      H27    1 N14
CONECT      H29    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C29
END   
HET    D7M             63
HETNAM     D7M tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(py
HETNAM   2 D7M ridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
FORMUL      D7M    C21 H34 N4 O3 S1

RESIDUE   D7N     52
CONECT      C25    4 C24  C20 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  F26  F27  C22
CONECT      F26    1 C23
CONECT      F27    1 C23
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C25  C21  N16  H20
CONECT      N16    3 C20  C15  C17
CONECT      C15    4 N16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  C13 H181 H182
CONECT      C13    4 C14  C18  N10  H13
CONECT      N10    3 C13  C9   C11
CONECT      C9     4 N10  C8   H91  H92
CONECT      C11    3 N10  O12  C7
CONECT      O12    1 C11
CONECT      C7     3 C11  C8   C4
CONECT      C8     3 C9   C7   C3
CONECT      C3     3 C8   C2   H3
CONECT      C2     3 C3   F5   C1
CONECT      F5     1 C2
CONECT      C1     3 C2   C4   H1
CONECT      C4     3 C7   C1   C6
CONECT      C6     3 C4   O28  N19
CONECT      O28    1 C6
CONECT      N19    3 C6  H191 H192
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    D7N             52
HETNAM     D7N 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-
HETNAM   2 D7N 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
FORMUL      D7N    C20 H24 F3 N3 O2

RESIDUE   D7P     51
CONECT      N1'    3 C   H1'1 H1'2
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    3 CB'  CD1  CD2
CONECT      CD1    3 CG'  CE1  HD1
CONECT      CE1    3 CD1  CZ'  HE1
CONECT      CZ'    3 CE1  CE2  HZ'
CONECT      CE2    3 CZ'  CD2  HE2
CONECT      CD2    3 CG'  CE2  HD2
CONECT      N      3 C'   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1'  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE  HD1A HD2A
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   NO   HH1
CONECT      NH2    2 CZ   HH2
CONECT      NO     3 NH1  O2   O3
CONECT      O2     2 NO   HO2
CONECT      O3     2 NO   HO3
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ'    1 CZ'
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    D7P             51
HETSYN     D7P D-PHENYLALANINE-D-NITROARGININE AMIDE
HETNAM     D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)MET
HETNAM   2 D7P HYL]-D-ORNITHINAMIDE
FORMUL      D7P    C15 H25 N7 O4

RESIDUE   D7Q     48
CONECT      C10    4 C08  N13  H1   H2
CONECT      C17    3 C26  C14  C18
CONECT      C20    3 C22  C18  H3
CONECT      C22    3 C20  C24  H4
CONECT      C24    3 C22  C26  H5
CONECT      C26    3 C17  C24  C27
CONECT      C01    4 C05  H6   H7   H8
CONECT      C05    3 C01  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C05  C08  C40
CONECT      C08    4 C10  N07  C41  H9
CONECT      N13    3 C10  C14  C31
CONECT      C14    4 C17  N13  H10  H11
CONECT      C18    3 C17  C20  H12
CONECT      C27    3 C26  O28  O30
CONECT      O28    2 C27  H13
CONECT      O30    1 C27
CONECT      C31    3 N13  C32  C40
CONECT      C32    3 C31  C34  H14
CONECT      C34    3 C32  C36  H15
CONECT      C36    3 C34  C38  H16
CONECT      C38    3 C36  C40  H17
CONECT      C40    3 N07  C31  C38
CONECT      C41    4 C08  C43  C46  H18
CONECT      C43    4 C41  C46  H19  H20
CONECT      C46    4 C41  C43  H21  H22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C08
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 O28
CONECT      H14    1 C32
CONECT      H15    1 C34
CONECT      H16    1 C36
CONECT      H17    1 C38
CONECT      H18    1 C41
CONECT      H19    1 C43
CONECT      H20    1 C43
CONECT      H21    1 C46
CONECT      H22    1 C46
END   
HET    D7Q             48
HETNAM     D7Q 2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-
HETNAM   2 D7Q yl)methyl)benzoic acid
FORMUL      D7Q    C21 H22 N2 O3

RESIDUE   D7R     47
CONECT      C10    4 C9   H1   H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  N16  H5
CONECT      C17    3 C12  N16  O18
CONECT      C20    4 C14  S21  H6   H7
CONECT      C22    4 S21  H8   H9   H10
CONECT      C26    3 C25  C27  H11
CONECT      C28    3 C27  C29  H12
CONECT      N1     3 N2   C6   H13
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H14
CONECT      N4     3 C3   C5   C7
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 N1   C5   O11
CONECT      C7     3 N4   C8   C12
CONECT      C8     3 C7   C9   H15
CONECT      C9     3 C10  C5   C8
CONECT      O11    1 C6
CONECT      C12    3 C13  C17  C7
CONECT      C14    3 C13  C15  C20
CONECT      N16    2 C15  C17
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C25  C29
CONECT      S21    4 C20  C22  O23  O24
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C25    3 C26  C19  H16
CONECT      C27    3 C26  C28  F31
CONECT      C29    3 C28  C19  F30
CONECT      F30    1 C29
CONECT      F31    1 C27
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 N1
CONECT      H14    1 C3
CONECT      H15    1 C8
CONECT      H16    1 C25
END   
HET    D7R             47
HETNAM     D7R 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethy
HETNAM   2 D7R l)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazi
HETNAM   3 D7R n-1-one
FORMUL      D7R    C20 H16 F2 N4 O4 S1

RESIDUE   D7S     72
CONECT      O3     2 C27  H1
CONECT      C27    3 O3   O2   C25
CONECT      O2     1 C27
CONECT      C25    4 C27  C26  C24  H2
CONECT      C26    4 C25  H3   H4   H5
CONECT      C24    4 C25  C23  H6   H7
CONECT      C23    4 C24  C22  H8   H9
CONECT      C22    4 C23  C20  H10  H11
CONECT      C20    4 C22  C21  C17  H12
CONECT      C21    4 C20  H13  H14  H15
CONECT      C17    4 C20  C16  C13  H16
CONECT      C16    4 C17  C15  H17  H18
CONECT      C15    4 C16  C14  H19  H20
CONECT      C14    4 C15  C8   C13  H21
CONECT      C8     3 C14  C7   C9
CONECT      C7     3 C8   C6   H22
CONECT      C6     4 C7   C5   H23  H24
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H25  H26  H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C11    4 C12  C9   H30  H31
CONECT      C9     4 C8   C11  C10  H32
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H33  H34
CONECT      C19    4 C10  H35  H36  H37
CONECT      C5     4 C6   C10  C4   H38
CONECT      C4     4 C5   C3   H39  H40
CONECT      C3     3 C4   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H41  H42
CONECT      H1     1 O3
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C14
CONECT      H22    1 C7
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C9
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C5
CONECT      H39    1 C4
CONECT      H40    1 C4
CONECT      H41    1 C2
CONECT      H42    1 C2
END   
HET    D7S             72
HETSYN     D7S (25S)-delta7-dafachronic acid
HETNAM     D7S (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic aci
HETNAM   2 D7S d
FORMUL      D7S    C27 H42 O3

RESIDUE   D7T     41
CONECT      N1     3 C4   C12  C3
CONECT      C4     4 N1   C5   H1   H2
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    4 C9   H6   H7   H8
CONECT      C13    3 C14  C12  H9
CONECT      C15    3 C16  C14  H10
CONECT      C17    3 N    C16  C12
CONECT      O      1 C1
CONECT      C1     3 O    C    N
CONECT      C      4 C1   H11  H12  H13
CONECT      N      3 C17  C1   C2
CONECT      C16    3 C15  C17  H14
CONECT      C14    3 C13  C15  H15
CONECT      C12    3 N1   C13  C17
CONECT      C3     4 N1   C2   H16  H17
CONECT      C2     4 N    C3   H18  H19
CONECT      C11    3 C5   C9   H20
CONECT      C9     3 C8   C10  C11
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C11
END   
HET    D7T             41
HETNAM     D7T 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)et
HETNAM   2 D7T hanone
FORMUL      D7T    C18 H20 N2 O1

RESIDUE   D7U     48
CONECT      C10    4 C09 H101 H102 H103
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  N16 H151
CONECT      C17    3 C12  N16  O18
CONECT      C20    4 C14  S21 H202 H201
CONECT      C22    4 S21 H222 H221 H223
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C27  C29 H281
CONECT      N1     3 C2   C6   H2
CONECT      C2     3 N1   C3  H021
CONECT      C3     3 C2   N4  H031
CONECT      N4     3 C3   C5   C7
CONECT      C5     3 N4   C6   C09
CONECT      C6     3 N1   C5   O11
CONECT      C7     3 N4   C8   C12
CONECT      C8     3 C7   C09 H081
CONECT      C09    3 C10  C5   C8
CONECT      O11    1 C6
CONECT      C12    3 C13  C17  C7
CONECT      C14    3 C13  C15  C20
CONECT      N16    2 C15  C17
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C25  C29
CONECT      S21    4 C20  C22  O23  O24
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C25    3 C26  C19 H251
CONECT      C27    3 C26  C28  F31
CONECT      C29    3 C28  C19  F30
CONECT      F30    1 C29
CONECT      F31    1 C27
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H223    1 C22
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H021    1 C2
CONECT     H031    1 C3
CONECT     H081    1 C8
CONECT     H251    1 C25
CONECT      H2     1 N1
END   
HET    D7U             48
HETNAM     D7U 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethy
HETNAM   2 D7U l)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
FORMUL      D7U    C21 H17 F2 N3 O4 S1

RESIDUE   D7V     42
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C3
CONECT      O1     2 C13  C14
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      C3     4 N1   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    4 O1   C12  H13 H13A
CONECT      C14    3 O1   C15  C16
CONECT      C15    3 C6   C14  C19
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    D7V             42
HETNAM     D7V (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl
HETNAM   2 D7V propan-1-amine
FORMUL      D7V    C19 H21 N1 O1

RESIDUE   D7W     29
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  H3
CONECT      C01    4 N02  H4   H5   H6
CONECT      C03    4 C04  N02  H7   H8
CONECT      C04    3 C03  N06  O05
CONECT      C07    3 N02  N06  N08
CONECT      C09    3 N08  N11  O10
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  CL1
CONECT      C16    3 C15  C17  H9
CONECT      N02    3 C01  C03  C07
CONECT      N06    2 C04  C07
CONECT      N08    3 C07  C09  H10
CONECT      N11    3 C09  C12  H11
CONECT      O05    1 C04
CONECT      O10    1 C09
CONECT      CL1    1 C14
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C16
CONECT      H10    1 N08
CONECT      H11    1 N11
END   
HET    D7W             29
HETNAM     D7W 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-im
HETNAM   2 D7W idazol-2-yl)urea
FORMUL      D7W    C11 H11 Cl1 N4 O2

RESIDUE   D7X     48
CONECT      C10    4 C9   H1   H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C12  C16  O18
CONECT      C21    4 S20  H6   H7   H8
CONECT      C24    3 O18  C25  C29
CONECT      C26    3 C25  C27  H9
CONECT      C28    3 C27  C29  H10
CONECT      N1     3 C2   C6   H20
CONECT      C2     3 N1   C3   H11
CONECT      C3     3 C2   N4   H12
CONECT      N4     3 C3   C5   C7
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 N1   C5   O11
CONECT      C7     3 N4   C8   C12
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C10  C5   C8
CONECT      O11    1 C6
CONECT      C12    3 C13  C17  C7
CONECT      C14    3 C13  C15  N19
CONECT      C16    3 C15  C17  H15
CONECT      O18    2 C17  C24
CONECT      N19    3 C14  S20  H16
CONECT      S20    4 C21  N19  O22  O23
CONECT      O22    1 S20
CONECT      O23    1 S20
CONECT      C25    3 C24  C26  H17
CONECT      C27    3 C26  C28  H18
CONECT      C29    3 C24  C28  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H14    1 C8
CONECT      H15    1 C16
CONECT      H16    1 N19
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 N1
END   
HET    D7X             48
HETNAM     D7X N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin
HETNAM   2 D7X -6-yl)-4-phenoxy-phenyl]methanesulfonamide
FORMUL      D7X    C21 H19 N3 O4 S1

RESIDUE   D7Y     59
CONECT      C15    4 C14  H1   H2   H3
CONECT      C17    4 C14  H4   H5   H6
CONECT      C21    4 C22  N20  H7   H8
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25  H9
CONECT      C02    4 C03  C01  N04  H10
CONECT      C03    4 C02  H11  H12  H13
CONECT      C06    4 C05  S07  H14  H15
CONECT      C08    4 C09  S07  H16  H17
CONECT      C09    4 C08  N10  H18  H19
CONECT      O12    1 C11
CONECT      C14    4 C15  C17  C16  O13
CONECT      C16    4 C14  H20  H21  H22
CONECT      C18    3 O19  C05  N20
CONECT      O19    1 C18
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  N26  H24
CONECT      C27    3 C22  N26  H25
CONECT      C01    4 C02  H26  H27  H28
CONECT      N04    3 C02  C05  H29
CONECT      C05    4 C06  C18  N04  H31
CONECT      S07    2 C06  C08
CONECT      N10    3 C09  C11  H32
CONECT      C11    3 O12  N10  O13
CONECT      O13    2 C14  C11
CONECT      N20    3 C21  C18  H33
CONECT      N26    2 C25  C27
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C01
CONECT      H27    1 C01
CONECT      H28    1 C01
CONECT      H29    1 N04
CONECT      H31    1 C05
CONECT      H32    1 N10
CONECT      H33    1 N20
END   
HET    D7Y             59
HETNAM     D7Y tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(
HETNAM   2 D7Y pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbama
HETNAM   3 D7Y te
FORMUL      D7Y    C19 H32 N4 O3 S1

RESIDUE   D7Z     23
CONECT      C3     4 C2   C4   H1   H2
CONECT      C6     4 C1   C5   H3   H4
CONECT      N1     3 C1   PT8  H5
CONECT      C1     4 C6   N1   C2   H6
CONECT      C2     4 C3   C1   N2   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C6   C4   H10  H11
CONECT      N2     3 C2   PT8  H12
CONECT      PT8    4 N1   N2   CL1  CL2
CONECT      CL1    1 PT8
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 N2
CONECT      CL2    1 PT8
END   
HET    D7Z             23
HETNAM     D7Z PtCl2(1(R),2(R)-DACH)
FORMUL      D7Z    C6 H12 Cl2 N2 Pt1

RESIDUE   D80     33
CONECT      NAR    3 CAG  H1   H2
CONECT      CAG    3 NAR  NAI  CAH
CONECT      NAI    2 CAG  CAA
CONECT      CAA    3 NAI  CAC  CAB
CONECT      CAC    3 CAA  CAE  H3
CONECT      CAE    3 CAC  CAF  H4
CONECT      CAF    3 CAE  CAD  H5
CONECT      CAD    3 CAF  CAB  H6
CONECT      CAB    3 CAA  CAD  CAJ
CONECT      CAJ    3 CAB  OAM  CAH
CONECT      OAM    2 CAJ  CAL
CONECT      CAH    3 CAG  CAJ  NAK
CONECT      NAK    2 CAH  CAL
CONECT      CAL    3 OAM  NAK  CAN
CONECT      CAN    4 CAL  CAO  H7   H8
CONECT      CAO    4 CAN  CAP  H9   H10
CONECT      CAP    4 CAO  CAQ  H11  H12
CONECT      CAQ    4 CAP  H13  H14  H15
CONECT      H1     1 NAR
CONECT      H2     1 NAR
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
END   
HET    D80             33
HETNAM     D80 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
FORMUL      D80    C14 H15 N3 O1

RESIDUE   D81     78
CONECT      C13    4 C20  C12  N14  H1
CONECT      C15    4 C16  C19  N14  H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C20    3 C13  N22  O21
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C01  C04  C03  O05
CONECT      C04    4 C02  H8   H9   H10
CONECT      C06    3 C07  N08  O05
CONECT      C09    4 C10  C30  N08  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C19    4 C15  C18  H14  H15
CONECT      C03    4 C02  H16  H17  H18
CONECT      C07    3 C06  H19  H20
CONECT      C10    4 C09  S11  H22  H23
CONECT      C12    4 C13  S11  H24  H25
CONECT      C18    4 C17  C19  H26  H27
CONECT      C23    4 C24  N22  H28  H29
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H30
CONECT      C26    3 C25  C27  H31
CONECT      C27    3 C26  N28  H32
CONECT      C29    3 C24  N28  H33
CONECT      C30    4 C09  C31  H34  H35
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H36
CONECT      C33    3 C32  C34  H37
CONECT      C34    3 C33  C35  H38
CONECT      C35    3 C34  C36  H39
CONECT      C36    3 C31  C35  H40
CONECT      N08    3 C06  C09  H21
CONECT      N14    3 C13  C15  H41
CONECT      N22    3 C20  C23  H43
CONECT      N28    2 C27  C29
CONECT      O05    2 C02  C06
CONECT      O21    1 C20
CONECT      S11    2 C10  C12
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C09
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 N14
CONECT      H43    1 N22
CONECT      H21    1 N08
END   
HET    D81             78
HETNAM     D81 S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}
HETNAM   2 D81 -N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinami
HETNAM   3 D81 de
FORMUL      D81    C29 H42 N4 O2 S1

RESIDUE   D82     37
CONECT      N      3 C    H1   H2
CONECT      C      3 N    O    O1
CONECT      O      1 C
CONECT      C5     4 C6   C4   H3   H4
CONECT      N4     3 C7   C8   H5
CONECT      N3     3 C7   C3   C4
CONECT      C2     4 C9   C1   N1   H6
CONECT      O1     2 C    C1
CONECT      C6     4 C5   C7   O2   H7
CONECT      C7     4 N4   N3   C6   C9
CONECT      C8     3 N4   N5   N6
CONECT      C9     4 C2   C7   N6   H8
CONECT      C1     4 C2   O1   H9   H10
CONECT      C3     3 N3   N1   N2
CONECT      C4     4 C5   N3   H11  H12
CONECT      N1     3 C2   C3   H18
CONECT      N2     2 C3   H13
CONECT      N5     2 C8   H15
CONECT      N6     3 C8   C9   H14
CONECT      O2     2 C6   H17
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 N4
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C9
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N2
CONECT      H15    1 N5
CONECT      H17    1 O2
CONECT      H18    1 N1
CONECT      H14    1 N6
END   
HET    D82             37
HETSYN     D82 [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctah
HETSYN   2 D82 ydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
HETNAM     D82 beta-Saxitoxinol
FORMUL      D82    C10 H17 N7 O3

RESIDUE   D83     46
CONECT      NAA    2 CAR HNAA
CONECT      NAB    3 CAS HNAB HNAC
CONECT      NAC    3 CAR HNAD HNAE
CONECT      NAD    2 CAS HNAF
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  CAZ  HAN
CONECT      CAO    3 CAU  CBA  HAO
CONECT      CAP    3 CAY  CAZ  HAP
CONECT      NAQ    3 CAY  CBA HNAQ
CONECT      CAR    3 NAA  NAC  CAT
CONECT      CAS    3 NAB  NAD  CAU
CONECT      CAT    3 CAE  CAF  CAR
CONECT      CAU    3 CAM  CAO  CAS
CONECT      CAV    3 CAG  CAH  CAW
CONECT      CAW    3 CAI  CAJ  CAV
CONECT      CAX    3 CAK  CAL  CAY
CONECT      CAY    3 CAP  NAQ  CAX
CONECT      CAZ    3 CAN  CAP  CBA
CONECT      CBA    3 CAO  NAQ  CAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAB
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAC
CONECT     HNAE    1 NAC
CONECT     HNAF    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    D83             46
HETNAM     D83 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximi
HETNAM   2 D83 damide
FORMUL      D83    C22 H19 N5

RESIDUE   D84     67
CONECT      C10    3 C11  C15  O1
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  N1
CONECT      F      1 C
CONECT      C15    3 C10  C14  H4
CONECT      C16    4 C17  N1   H5   H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      O1     2 C10  C9
CONECT      C1     3 C6   C2   O
CONECT      N1     3 C14  C16  C19
CONECT      O3     1 C28
CONECT      C28    3 O3   N3   C29
CONECT      N3     3 C28  C27  H27
CONECT      C27    3 N3   C26  H9
CONECT      C29    3 C28  C30  H10
CONECT      C30    3 C29  C26  H11
CONECT      C26    3 C27  C30  C23
CONECT      C23    3 C26  C22  C24
CONECT      C22    3 C23  C21  H13
CONECT      C21    3 C22  C20  H14
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  N    C20
CONECT      N      3 C25  C7   C8
CONECT      C7     4 N    C6   H16  H17
CONECT      C6     3 C1   C7   C5
CONECT      C5     3 C6   C4   H18
CONECT      C4     3 C5   C3   H19
CONECT      C3     3 C4   C2   H20
CONECT      C2     3 C1   C3   H21
CONECT      O      2 C1   C
CONECT      C      4 F    O    F1   H22
CONECT      F1     1 C
CONECT      C20    3 C21  C25  N2
CONECT      N2     2 C20  C8
CONECT      C8     3 N    N2   C9
CONECT      C9     4 O1   C8   H23  H24
CONECT      C19    3 N1   O2   C18
CONECT      O2     1 C19
CONECT      C18    4 C17  C19  H25  H26
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C27
CONECT      H10    1 C29
CONECT      H11    1 C30
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C5
CONECT      H19    1 C4
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 N3
END   
HET    D84             67
HETNAM     D84 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopy
HETNAM   2 D84 rrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyri
HETNAM   3 D84 din-2(1H)-one
FORMUL      D84    C31 H26 F2 N4 O4

RESIDUE   D85     44
CONECT      C13    4 C14  C12  H1   H2
CONECT      C14    3 C13  O16  O15
CONECT      C12    4 C13  N11  H3   H4
CONECT      C17    3 S18  N19  N11
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   N11
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C6   C2   S7
CONECT     CL29    1 C26
CONECT      C26    3CL29  C25  C28
CONECT      C25    3 C26  C24  H9
CONECT      C24    3 C25  C22  H10
CONECT      C28    3 C26  C27  H11
CONECT      C27    3 C28  C22  H12
CONECT      C22    3 C24  C27  C20
CONECT      C20    3 C22  C21  N19
CONECT      C21    3 C20 CL23  S18
CONECT     CL23    1 C21
CONECT      S18    2 C17  C21
CONECT      N19    2 C17  C20
CONECT      N11    3 C12  C17  C4
CONECT      O16    2 C14  H13
CONECT      O15    1 C14
CONECT      S7     4 C1   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   H14  H15
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C25
CONECT      H10    1 C24
CONECT      H11    1 C28
CONECT      H12    1 C27
CONECT      H13    1 O16
CONECT      H14    1 N10
CONECT      H15    1 N10
END   
HET    D85             44
HETNAM     D85 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4
HETNAM   2 D85 -sulfamoylphenyl)amino]propanoic acid
FORMUL      D85    C18 H15 Cl2 N3 O4 S2

RESIDUE   D86     23
CONECT      C1     4 C6   C2   H1   H2
CONECT      C6     4 C1   C5   H3   H4
CONECT      C5     4 C6   N4   H6   H5
CONECT      N4     3 C5   C3   C7
CONECT      C3     4 N4   C2   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C7     3 N4   N8   N9
CONECT      N8     3 C7   H11  H12
CONECT      N9     3 C7   H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H6     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N8
CONECT      H12    1 N8
CONECT      H13    1 N9
CONECT      H14    1 N9
END   
HET    D86             23
HETNAM     D86 [azanyl(piperidin-1-yl)methylidene]azanium
FORMUL      D86    C6 H14 N3 1+

RESIDUE   D87     34
CONECT      CAQ    4 CAP  H1   H2   H3
CONECT      CAP    4 CAQ  CAO  H4   H5
CONECT      CAO    4 CAP  CAN  H6   H7
CONECT      CAN    4 CAO  CAL  H8   H9
CONECT      CAL    3 CAN  CAM  OAK
CONECT      CAM    3 CAL  CAJ  H10
CONECT      OAK    2 CAL  CAH
CONECT      CAH    3 OAK  CAJ  CAG
CONECT      CAJ    3 CAM  CAH  CAB
CONECT      CAB    3 CAJ  CAD  CAA
CONECT      CAD    3 CAB  CAF  H11
CONECT      CAF    3 CAD  CAE  H12
CONECT      CAE    3 CAF  CAC  H13
CONECT      CAC    3 CAE  CAA  H14
CONECT      CAA    3 CAB  CAC  NAI
CONECT      NAI    2 CAA  CAG
CONECT      CAG    3 CAH  NAI  NAR
CONECT      NAR    3 CAG  H15  H16
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAM
CONECT      H11    1 CAD
CONECT      H12    1 CAF
CONECT      H13    1 CAE
CONECT      H14    1 CAC
CONECT      H15    1 NAR
CONECT      H16    1 NAR
END   
HET    D87             34
HETNAM     D87 2-butylfuro[2,3-c]quinolin-4-amine
FORMUL      D87    C15 H16 N2 O1

RESIDUE   D88     65
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      O02    2 CAX  C01
CONECT      CAC    4 CAM  NBH HAC1 HAC2
CONECT      NAD    1 CAG
CONECT      CL1    1 CAY
CONECT      CL2    1 CAI
CONECT      CAG    2 NAD  CBA
CONECT      CAH    3 NAT  CBA  HAH
CONECT      CAI    3 CL2  CAY  CAZ
CONECT      CAJ    3 CAX  CBB  HAJ
CONECT      CAK    3 CBD  CBF  HAK
CONECT      CAL    3 CBC  CBG  HAL
CONECT      CAM    4 CAC  CAN HAM1 HAM2
CONECT      CAN    4 CAM  OAW HAN1 HAN2
CONECT      CAO    4 NBI HAO1 HAO2 HAO3
CONECT      CAP    4 CAR  NBH HAP1 HAP2
CONECT      CAQ    4 CAS  NBH HAQ1 HAQ2
CONECT      CAR    4 CAP  NBI HAR1 HAR2
CONECT      CAS    4 CAQ  NBI HAS1 HAS2
CONECT      NAT    2 CAH  CBF
CONECT      NAU    3 CBB  CBE  HAU
CONECT      OAV    2 CAA  CBC
CONECT      OAW    2 CAN  CBD
CONECT      CAX    3 O02  CAJ  CAY
CONECT      CAY    3 CL1  CAI  CAX
CONECT      CAZ    3 CAI  CBB  HAZ
CONECT      CBA    3 CAG  CAH  CBE
CONECT      CBB    3 CAJ  NAU  CAZ
CONECT      CBC    3 CAL  OAV  CBD
CONECT      CBD    3 CAK  OAW  CBC
CONECT      CBE    3 NAU  CBA  CBG
CONECT      CBF    3 CAK  NAT  CBG
CONECT      CBG    3 CAL  CBE  CBF
CONECT      NBH    3 CAC  CAP  CAQ
CONECT      NBI    3 CAO  CAR  CAS
CONECT      C01    4 O02 H011 H012 H013
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT      HAZ    1 CAZ
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAU    1 NAU
END   
HET    D88             65
HETNAM     D88 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-
HETNAM   2 D88 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril
HETNAM   3 D88 e
FORMUL      D88    C26 H29 Cl2 N5 O3

RESIDUE   D89     51
CONECT      C10    4 C9  H102 H103 H101
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  N16 H151
CONECT      C17    3 C12  N16  O18
CONECT      C20    4 C14  S21 H202 H201
CONECT      C22    4 S21  C32 H222 H221
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C27  C29 H281
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3  H021
CONECT      C3     4 C2   N4  H031  H1
CONECT      N4     3 C3   C5   C7
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 N1   C5   O11
CONECT      C7     3 N4   C8   C12
CONECT      C8     3 C7   C9  H081
CONECT      C9     3 C10  C5   C8
CONECT      O11    1 C6
CONECT      C12    3 C13  C17  C7
CONECT      C14    3 C13  C15  C20
CONECT      N16    2 C15  C17
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C25  C29
CONECT      S21    4 C20  C22  O23  O24
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C25    3 C26  C19 H251
CONECT      C27    3 C26  C28  F31
CONECT      C29    3 C28  C19  F30
CONECT      F30    1 C29
CONECT      F31    1 C27
CONECT      C32    4 C22 H321 H323 H322
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H021    1 C2
CONECT     H031    1 C3
CONECT      H1     1 C3
CONECT     H081    1 C8
CONECT     H251    1 C25
CONECT     H321    1 C32
CONECT     H323    1 C32
CONECT     H322    1 C32
END   
HET    D89             51
HETNAM     D89 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl
HETNAM   2 D89 )pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one
FORMUL      D89    C22 H19 F2 N3 O4 S1

RESIDUE   D8A     35
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C    H3   H4
CONECT      C6     4 C7   C10  C3   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   O1   H8
CONECT      C9     4 C8   C10  O    H9
CONECT      C10    4 C6   C9   N    H10
CONECT      O1     2 C8   H11
CONECT      O      2 C9   H12
CONECT      N      3 C10  H13  H14
CONECT      C3     4 C4   C6   C2   H16
CONECT      C2     4 C3   C1   H17  H18
CONECT      C1     4 C2   C    H19  H20
CONECT      C      4 C5   C1   H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 O1
CONECT      H12    1 O
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C
CONECT      H22    1 C
END   
HET    D8A             35
HETNAM     D8A (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
FORMUL      D8A    C11 H21 N1 O2

RESIDUE   D8B     30
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C2   C3
CONECT      C11    3 C12  C10  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  O1
CONECT      C14    3 C13  C9   H4
CONECT      C15    4 O1   H5   H6   H7
CONECT      C2     3 C1   N1   C7
CONECT      C3     3 N1   C4   C6
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C1   C4   H9
CONECT      C6     4 C3   H10  H11  H12
CONECT      C7     2 C2   C8
CONECT      C8     2 C7   C9
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H13
CONECT      O1     2 C13  C15
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C10
END   
HET    D8B             30
HETNAM     D8B 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine
FORMUL      D8B    C15 H13 N1 O1

RESIDUE   D8C     66
CONECT      C16    3 C15  C17  N3
CONECT      C18    4 C17  H1   H2   H3
CONECT      C20    3 C21  C2   CL1
CONECT      C21    3 C20  C1   N2
CONECT      C22    4 C23  N4   H4   H5
CONECT      C15    3 C16  C14  H6
CONECT      C13    3 C12  C11  C14
CONECT      C12    3 C13  C17  O3
CONECT      C11    3 C13  C9   C7
CONECT      C10    3 C9   O3   O1
CONECT      C8     4 C9   N1   H7   H8
CONECT      C9     3 C11  C10  C8
CONECT      C3     3 C4   C2   C5
CONECT      C4     3 C3   C1   H9
CONECT      C2     3 C20  C3   H10
CONECT      C1     3 C21  C4   H11
CONECT      C6     4 N1   C7   H12  H13
CONECT      C5     3 C3   O2   N1
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   C27  N2
CONECT      O4     1 S1
CONECT      C27    4 S1   H14  H15  H16
CONECT      N2     3 C21  S1   H17
CONECT      CL1    1 C20
CONECT      O2     1 C5
CONECT      N1     3 C8   C6   C5
CONECT      C7     4 C11  C6   H18  H19
CONECT      C14    3 C15  C13  H20
CONECT      C17    3 C16  C18  C12
CONECT      O3     2 C12  C10
CONECT      O1     1 C10
CONECT      N3     3 C16  C23  C24
CONECT      C23    4 C22  N3   H21  H22
CONECT      C24    4 N3   C25  H23  H24
CONECT      C25    4 C24  N4   H25  H26
CONECT      N4     3 C22  C25  C26
CONECT      C26    4 N4   H28  H29  H30
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C15
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C4
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 N2
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C14
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
END   
HET    D8C             66
HETNAM     D8C N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-
HETNAM   2 D8C 5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3
HETNAM   3 D8C -yl]carbonyl]phenyl]methanesulfonamide
FORMUL      D8C    C26 H29 Cl1 N4 O5 S1

RESIDUE   D8D     43
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      N1     3 C9   C12  C2
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C3   H10  H11
CONECT      C9     4 N1   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    4 C10  C12  H16  H17
CONECT      C12    4 N1   C11  C13  H18
CONECT      C13    3 C12  O2   O1
CONECT      O2     2 C13  H19
CONECT      O1     1 C13
CONECT      C2     4 N1   C1   C3   H20
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   C    H21
CONECT      C      4 N    H22  H23  H24
CONECT      C3     4 C4   C8   C2   H25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 O2
CONECT      H20    1 C2
CONECT      H21    1 N
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C3
END   
HET    D8D             43
HETNAM     D8D 1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-prol
HETNAM   2 D8D ine
FORMUL      D8D    C14 H24 N2 O3

RESIDUE   D8E     72
CONECT      C2     4 C3   N1   C10  H1
CONECT      C3     4 C2   C21  H2   H3
CONECT      C13    4 C14  C15  N11  H4
CONECT      C14    4 C13  O16  H5   H6
CONECT      C15    4 C13  C17  H7   H8
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    3 C17  O19  N20
CONECT      C21    3 C3   C22  C26
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  F30
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  H14
CONECT      C27    4 C28  N20  H15  H16
CONECT      C28    4 C27  C29  H17  H18
CONECT      C29    4 C28  C8   H19  H20
CONECT      N1     3 C2   C4   H21
CONECT      C4     3 N1   O5   C6
CONECT      O5     1 C4
CONECT      C6     4 C4   N7   C8   H22
CONECT      N7     3 C6   C9   H23
CONECT      C8     4 C29  C6   H24  H25
CONECT      C9     3 N7   C31  O32
CONECT      C10    3 C2   N11  O12
CONECT      N11    3 C13  C10  H26
CONECT      O12    1 C10
CONECT      O16    2 C14  H27
CONECT      O19    1 C18
CONECT      N20    3 C18  C27  C38
CONECT      F30    1 C24
CONECT      C31    3 C9   N33  C36
CONECT      O32    1 C9
CONECT      N33    2 C31  O34
CONECT      O34    2 N33  C35
CONECT      C35    3 O34  C36  C37
CONECT      C36    3 C31  C35  H28
CONECT      C37    4 C35  H29  H30  H31
CONECT      C38    4 N20  H32  H33  H34
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 N1
CONECT      H22    1 C6
CONECT      H23    1 N7
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 N11
CONECT      H27    1 O16
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
END   
HET    D8E             72
HETSYN     D8E LIPID FRAGMENT
HETNAM     D8E ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5
HETNAM   2 D8E -(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,
HETNAM   3 D8E 4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-c
HETNAM   4 D8E arboxamide
FORMUL      D8E    C26 H34 F1 N5 O6

RESIDUE   D8F     32
CONECT      CAF    4 CAG  CAH HAF1 HAF2
CONECT      CAG    4 CAF  CAI HAG2 HAG1
CONECT      CAH    4 CAF  CAJ HAH1 HAH2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAJ    4 CAH HAJ2 HAJ3 HAJ1
CONECT      CAK    3 CAI  OAA  OAB
CONECT      CAL    3 CAM  CAN  OAA
CONECT      CAM    3 CAL  CAP HAM1
CONECT      CAN    3 CAL  CAQ HAN1
CONECT      CAO    3 CAP  CAQ  NAE
CONECT      CAP    3 CAM  CAO HAP1
CONECT      CAQ    3 CAN  CAO HAQ1
CONECT      NAE    3 CAO  OAC  OAD
CONECT      OAA    2 CAK  CAL
CONECT      OAB    1 CAK
CONECT      OAC    1 NAE
CONECT      OAD    1 NAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG2    1 CAG
CONECT     HAG1    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAJ1    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAQ1    1 CAQ
END   
HET    D8F             32
HETNAM     D8F (4-nitrophenyl) hexanoate
FORMUL      D8F    C12 H15 N1 O4

RESIDUE   D8G     37
CONECT      OAC    1 CAQ
CONECT      CAQ    3 OAC  CAU  NAW
CONECT      CAU    3 CAQ  NAV  CAR
CONECT      NAV    3 CAU  CAB  CAS
CONECT      CAB    4 NAV  HAB HABA HABB
CONECT      CAS    3 NAV  CAJ  CAT
CONECT      CAJ    3 CAS  CAN  HAJ
CONECT      CAN    3 CAJ  CAA  SAM
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      SAM    2 CAN  CAT
CONECT      CAT    3 CAS  SAM  CAR
CONECT      CAR    3 CAU  CAT  CAI
CONECT      CAI    3 CAR  NAL  HAI
CONECT      NAL    2 CAI  NAW
CONECT      NAW    3 CAQ  NAL  CAK
CONECT      CAK    4 NAW  CAP  HAK HAKA
CONECT      CAP    3 CAK  CAH  CAO
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAP  CAG  FAD
CONECT      FAD    1 CAO
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    D8G             37
HETNAM     D8G 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2
HETNAM   2 D8G ',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
FORMUL      D8G    C17 H14 F1 N3 O1 S1

RESIDUE   D8H     46
CONECT      N02    3 C02 H021 H022
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04 H071 H072 H073
CONECT      C05    3 C04  C06  H05
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C13 H091 H092
CONECT      C13    3 C09  C12  C14
CONECT      C12    3 C13  N11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C15  N11  H16
CONECT      N11    2 C12  C16
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT      H03    1 C03
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT      H05    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    D8H             46
HETNAM     D8H 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-met
HETNAM   2 D8H hylpyridin-2-amine
FORMUL      D8H    C17 H24 N4 O1

RESIDUE   D8I     31
CONECT      CAA    4 OAM  H1   H2   H3
CONECT      OAM    2 CAA  CAO
CONECT      CAO    3 OAM  CAH  CAG
CONECT      CAH    3 CAO  CAN  H4
CONECT      CAG    3 CAO  CAE  H5
CONECT      CAE    3 CAG  CAF  H6
CONECT      CAF    3 CAE  CAN  H7
CONECT      CAN    3 CAH  CAF  CAJ
CONECT      CAJ    4 CAN  NAL  H8   H9
CONECT      NAL    3 CAJ  CAI  H10
CONECT      CAI    4 NAL  CAK  H12  H13
CONECT      CAK    4 CAI  SAP  H14  H15
CONECT      SAP    4 CAK  OAD  OAC  OAB
CONECT      OAD    1 SAP
CONECT      OAC    1 SAP
CONECT      OAB    2 SAP  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 NAL
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H11    1 OAB
END   
HET    D8I             31
HETNAM     D8I 2-[(3-methoxybenzyl)amino]ethanesulfonic acid
FORMUL      D8I    C10 H15 N1 O4 S1

RESIDUE   D8J     33
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C
CONECT      C6     3 C5   O    N
CONECT      N1     3 C10  H2   H3
CONECT      C7     4 C8   N    H5   H6
CONECT      C8     4 C7   C9   O1   H7
CONECT      C9     4 C8   C10  O2   H8
CONECT      C10    4 N1   C9   C11  H9
CONECT      C11    4 C10  O1   H10  H11
CONECT      F      1 C2
CONECT      C2     3 F    C1   C3
CONECT      C1     3 C2   C    H12
CONECT      C3     3 C4   C2   H13
CONECT      C      3 C5   C1   H14
CONECT      O      1 C6
CONECT      N      3 C6   C7   H15
CONECT      O1     2 C8   C11
CONECT      O2     2 C9   H16
CONECT      H1     1 C4
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C
CONECT      H15    1 N
CONECT      H16    1 O2
END   
HET    D8J             33
HETNAM     D8J 2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-c
HETNAM   2 D8J arbonyl)amino]-D-arabinitol
FORMUL      D8J    C12 H15 F1 N2 O3

RESIDUE   D8K     74
CONECT      C2     4 C3   N1   C9   H1
CONECT      C3     4 C2   C16  H2   H3
CONECT      C12    4 C13  C14  N10  H4
CONECT      C13    4 C12  O41  H5   H6
CONECT      C14    4 C12  C15  H7   H8
CONECT      C15    4 C14  C23  H9   H10
CONECT      C16    3 C3   C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  F25
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  H14
CONECT      C23    3 C15  O24  N40
CONECT      C26    3 C27  N7   O28
CONECT      C27    3 C26  N29  C32
CONECT      N1     3 C2   C4   H15
CONECT      C4     3 N1   O5   C6
CONECT      O5     1 C4
CONECT      C6     4 C4   N7   C8   H16
CONECT      N7     3 C26  C6   H17
CONECT      C8     4 C6   N22  H18  H19
CONECT      C9     3 C2   N10  O11
CONECT      N10    3 C12  C9   H20
CONECT      O11    1 C9
CONECT      N22    3 C8   C34  H21
CONECT      O24    1 C23
CONECT      F25    1 C19
CONECT      O28    1 C26
CONECT      N29    2 C27  O30
CONECT      O30    2 N29  C31
CONECT      C31    3 O30  C32  C33
CONECT      C32    3 C27  C31  H22
CONECT      C33    4 C31  H23  H24  H25
CONECT      C34    3 N22  O35  C36
CONECT      O35    1 C34
CONECT      C36    4 C34  C37  N40  H26
CONECT      C37    4 C36  C38  H27  H28
CONECT      C38    4 C37  C39  H29  H30
CONECT      C39    4 C38  N40  H31  H32
CONECT      N40    3 C23  C36  C39
CONECT      O41    2 C13  H33
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 N1
CONECT      H16    1 C6
CONECT      H17    1 N7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 N10
CONECT      H21    1 N22
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C38
CONECT      H30    1 C38
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 O41
END   
HET    D8K             74
HETNAM     D8K ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)me
HETNAM   2 D8K thyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanyliden
HETNAM   3 D8K e)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-me
HETNAM   4 D8K thyl-1,2-oxazole-3-carboxamide
FORMUL      D8K    C27 H33 F1 N6 O7

RESIDUE   D8L     29
CONECT      C4     3 C5   N1   C3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H4
CONECT      C11    4 S1   H10  H11  H12
CONECT      C7     3 C8   N1   H6
CONECT      C8     3 C5   C7   C9
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C12  S1   H9
CONECT      C12    3 C10  O1   O2
CONECT      N1     3 C4   C7   H5
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      O1     1 C12
CONECT      O2     2 C12  H13
CONECT      S1     2 C11  C10
CONECT      H4     1 C6
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H5     1 N1
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H13    1 O2
END   
HET    D8L             29
HETNAM     D8L (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid
FORMUL      D8L    C12 H13 N1 O2 S1

RESIDUE   D8M     39
CONECT      O3     2 C9   H1
CONECT      C4     3 C3   C    H2
CONECT      C5     4 N1   C3   H3   H4
CONECT      C6     3 N1   C7   O
CONECT      N1     3 C5   C6   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   O1   H8
CONECT      N2     3 C12  H9   H10
CONECT      C9     4 O3   C8   C10  H12
CONECT      C10    4 C9   C11  O2   H13
CONECT      C11    4 C10  C12  O1   H14
CONECT      C12    4 N2   C11  H15  H16
CONECT      O      1 C6
CONECT      C3     3 C4   C5   N
CONECT      N      2 C3   C2
CONECT      C2     3 N    C1   H17
CONECT      C1     3 C2   C    H18
CONECT      C      3 C4   C1   H19
CONECT      O1     2 C8   C11
CONECT      O2     2 C10  H20
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C2
CONECT      H18    1 C1
CONECT      H19    1 C
CONECT      H20    1 O2
END   
HET    D8M             39
HETNAM     D8M 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydr
HETNAM   2 D8M ofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
FORMUL      D8M    C13 H19 N3 O4

RESIDUE   D8N     27
CONECT      C01    4 C02  C05 H012 H011
CONECT      C02    4 C01  C06  O03 H021
CONECT      C05    3 C01  N04  H1
CONECT      C06    3 C02  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10  N12
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C13    3 C15  N12  O14
CONECT      C15    4 C13 H152 H151 H153
CONECT      N04    2 C05  O03
CONECT      N12    3 C09  C13 H121
CONECT      O03    2 C02  N04
CONECT      O14    1 C13
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H121    1 N12
CONECT      H1     1 C05
END   
HET    D8N             27
HETNAM     D8N ~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]eth
HETNAM   2 D8N anamide
FORMUL      D8N    C11 H12 N2 O2

RESIDUE   D8P     35
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   N1   N
CONECT      C6     4 N1   C7   C10  H1
CONECT      N1     3 C5   C6   C11
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   N2   H4   H5
CONECT      N2     3 C8   C9   H6
CONECT      C9     4 C4   N2   H8   H9
CONECT      C10    4 C6   O    H10  H11
CONECT      C11    4 N1   H12  H13  H14
CONECT      O      2 C10  H15
CONECT      N      2 C5   C1
CONECT      C1     3 N    C    C2
CONECT      C      4 C1   H16  H17  H18
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C1   C3   H20
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 O
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C3
CONECT      H20    1 C2
END   
HET    D8P             35
HETNAM     D8P [(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1
HETNAM   2 D8P ,5]diazocin-2-yl]methanol
FORMUL      D8P    C12 H19 N3 O1

RESIDUE   D8Q     27
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 C04  N02  H4
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  N02  O08
CONECT      C09    3 C04  N11  O10
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C12  N14  H9   H10
CONECT      N02    3 C01  C03  C07
CONECT      N11    3 C09  C12  H11
CONECT      N14    3 C13  H12  H13
CONECT      O08    1 C07
CONECT      O10    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 N11
CONECT      H12    1 N14
CONECT      H13    1 N14
END   
HET    D8Q             27
HETNAM     D8Q ~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-
HETNAM   2 D8Q 3-carboxamide
FORMUL      D8Q    C9 H13 N3 O2

RESIDUE   D8S     24
CONECT      C01    3 C02  C16  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  S09
CONECT      C06    3 C05  O07  O08
CONECT      O07    2 C06  H07
CONECT      O08    1 C06
CONECT      S09    2 C05  C10
CONECT      C10    3 C03  S09  C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C01  C11  C15
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H07    1 O07
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    D8S             24
HETNAM     D8S benzo[g][1]benzothiole-2-carboxylic acid
FORMUL      D8S    C13 H8 O2 S1

RESIDUE   D8T     21
CONECT      OAA    1 CAD
CONECT      OAB    2 CAF HOAB
CONECT      OAC    2 CAG HOAC
CONECT      CAD    3 OAA  CAE  OAJ
CONECT      CAE    4 CAD  CAF  OAK  HAE
CONECT      CAF    4 OAB  CAE  CAG  HAF
CONECT      CAG    4 OAC  CAF  CAH  HAG
CONECT      CAH    4 CAG  OAI  HAH HAHA
CONECT      OAI    2 CAH HOAI
CONECT      OAJ    2 CAD HOAJ
CONECT      OAK    2 CAE HOAK
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT     HOAK    1 OAK
END   
HET    D8T             21
HETNAM     D8T D-arabinonic acid
FORMUL      D8T    C5 H10 O6

RESIDUE   D8U      1
END   
HET    D8U              1
HETNAM     D8U deuterium(1+)
FORMUL      D8U     1+

RESIDUE   D8V     37
CONECT      C4     4 C5   N    H1   H2
CONECT      C5     3 C4   N1   S
CONECT      C6     3 N1   C7   C8
CONECT      N1     2 C5   C6
CONECT      C7     3 C6   S    H3
CONECT      C8     4 C6   C9   C12  O
CONECT      N2     3 C10  C11  H4
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 N2   C9   H8   H9
CONECT      C11    4 N2   C12  H10  H11
CONECT      C12    4 C8   C11  H12  H13
CONECT      O      2 C8   H14
CONECT      S      2 C5   C7
CONECT      N      3 C4   C    C1
CONECT      C      4 N    H16  H17  H18
CONECT      C1     4 N    C2   H19  H20
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 N2
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 O
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C3
END   
HET    D8V             37
HETNAM     D8V 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-
HETNAM   2 D8V 4-yl)piperidin-4-ol
FORMUL      D8V    C13 H19 N3 O1 S1

RESIDUE   D8W     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S1
CONECT      S1     4 C6   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   HN1
CONECT      C7     3 N1   S2   N2
CONECT      S2     2 C7   C8
CONECT      N2     2 C7   N3
CONECT      N3     2 N2   C8
CONECT      C8     3 S2   N3   S3
CONECT      S3     4 C8   O3   O4   N4
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      N4     3 S3   HN4 HN4A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    D8W             27
HETNAM     D8W 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami
HETNAM   2 D8W de
FORMUL      D8W    C8 H8 N4 O4 S3

RESIDUE   D8X     34
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H3   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   O3'  C2
CONECT      O3     2 C3   H7
CONECT      O3'    2 C3   H8
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   C1'  H9   H10
CONECT      C1'    4 C1   C2'  C22  H11
CONECT      C2'    4 C1'  H12  H13  H14
CONECT      C22    4 C1'  H15  H16  H17
xxCONECT      H1     1 O1P
xxCONECT      H2     1 O2P
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 O3
CONECT      H8     1 O3'
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 C2'
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    D8X             34
HETNAM     D8X (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen p
HETNAM   2 D8X hosphate
FORMUL      D8X    C8 H17 O8 P1

RESIDUE   D8Y     29
CONECT      C1     3 N1   C5   H1
CONECT      N1     2 C1   C2
CONECT      CL1    1 C12
CONECT      C2     3 N1   N2   C3
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C3   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CL1  C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    D8Y             29
HETNAM     D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
FORMUL      D8Y    C13 H13 Cl1 N2

RESIDUE   D8Z     47
CONECT      CAA    4 CAB  CAM  CAS  HAA
CONECT      CAB    4 CAA  CAC  HAC  HAB
CONECT      CAC    4 CAB  CAD  HAE  HAD
CONECT      CAD    4 CAC  CAE  CAF  HAF
CONECT      CAE    4 CAD  HAG  HAH  HAI
CONECT      CAF    4 CAD  CAG  CAM  HAJ
CONECT      CAG    4 CAF  CAH  HAK  HAL
CONECT      CAH    4 CAG  CAI  HAM  HAN
CONECT      CAI    4 CAH  CAJ  OAK  OAU
CONECT      CAJ    4 CAI  HAQ  HAO  HAP
CONECT      CAM    4 CAA  CAF  CAN  OAL
CONECT      CAN    4 CAM  OAO  OAU  HAR
CONECT      CAP    4 CAS  OAO  OAQ  HAS
CONECT      CAR    4 OAQ  HAT  HAU  HAV
CONECT      CAS    4 CAA  CAP  CAT  HAW
CONECT      CAT    4 CAS  HAX  HAY  HAZ
CONECT      OAK    2 CAI  OAL
CONECT      OAL    2 CAM  OAK
CONECT      OAO    2 CAN  CAP
CONECT      OAQ    2 CAP  CAR
CONECT      OAU    2 CAI  CAN
CONECT      HAA    1 CAA
CONECT      HAC    1 CAB
CONECT      HAB    1 CAB
CONECT      HAE    1 CAC
CONECT      HAD    1 CAC
CONECT      HAF    1 CAD
CONECT      HAG    1 CAE
CONECT      HAH    1 CAE
CONECT      HAI    1 CAE
CONECT      HAJ    1 CAF
CONECT      HAK    1 CAG
CONECT      HAL    1 CAG
CONECT      HAM    1 CAH
CONECT      HAN    1 CAH
CONECT      HAQ    1 CAJ
CONECT      HAO    1 CAJ
CONECT      HAP    1 CAJ
CONECT      HAR    1 CAN
CONECT      HAS    1 CAP
CONECT      HAT    1 CAR
CONECT      HAU    1 CAR
CONECT      HAV    1 CAR
CONECT      HAW    1 CAS
CONECT      HAX    1 CAT
CONECT      HAY    1 CAT
CONECT      HAZ    1 CAT
END   
HET    D8Z             47
HETNAM     D8Z Artemether
FORMUL      D8Z    C16 H26 O5

RESIDUE   D90     52
CONECT      C1     3 N1   C2   C3
CONECT      N1     3 C1   C5   HN1
CONECT      O1     1 C2
CONECT      CL1    1 C9
CONECT      C2     3 C1   O1   NP1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 N1   C4   C7
CONECT      C6     3 C4   C9   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CL1  C6   C8
CONECT      C10    3 C11  C13  H10
CONECT      C11    3 C10  CP2  H11
CONECT      C13    3 C10  C15  H13
CONECT      C15    3 C13  CP1  H15
CONECT      CC1    3 OC1  NP2  CZ1
CONECT      OC1    1 CC1
CONECT      CP1    3 C15  NP1  CP2
CONECT      NP1    3 C2   CP1 HNP1
CONECT      CP2    3 C11  CP1  NP2
CONECT      NP2    3 CC1  CP2 HNP2
CONECT      CZ1    3 CC1  NZ1  SZ1
CONECT      NZ1    2 CZ1  CZ6
CONECT      SZ1    2 CZ1  CZ2
CONECT      CZ2    3 SZ1  CZ3  CZ6
CONECT      NZ2    3 CZ3  CZ4  CZ7
CONECT      CZ3    4 CZ2  NZ2  HZ3 HZ3A
CONECT      CZ4    4 NZ2  CZ5  HZ4 HZ4A
CONECT      CZ5    4 CZ4  CZ6  HZ5 HZ5A
CONECT      CZ6    3 NZ1  CZ2  CZ5
CONECT      CZ7    4 NZ2  HZ7 HZ7A HZ7B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HNP1    1 NP1
CONECT     HNP2    1 NP2
CONECT      HZ3    1 CZ3
CONECT     HZ3A    1 CZ3
CONECT      HZ4    1 CZ4
CONECT     HZ4A    1 CZ4
CONECT      HZ5    1 CZ5
CONECT     HZ5A    1 CZ5
CONECT      HZ7    1 CZ7
CONECT     HZ7A    1 CZ7
CONECT     HZ7B    1 CZ7
END   
HET    D90             52
HETNAM     D90 N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5
HETNAM   2 D90 -methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-
HETNAM   3 D90 2-carboxamide
FORMUL      D90    C23 H20 Cl1 N5 O2 S1

RESIDUE   D91     64
CONECT      C18    4 C19  N17  C7   H18
CONECT      C19    4 C18  N12 H191 H192
CONECT      N17    3 C18  C16  C20
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N12 H151 H152
CONECT      N12    3 C19  C15  S11
CONECT      S11    4 N12  O13  O14  C8
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C8     3 S11  C9   N7
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL   C1
CONECT      CL     1 C6
CONECT      C3     3 C4   N7   C2
CONECT      N7     3 C8   C3   HN7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C20    3 N17  O22  C21
CONECT      O22    1 C20
CONECT      C21    3 C20  N23  N27
CONECT      N23    2 C21  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C21  C26
CONECT      C28    3 C25  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C7     4 C18  C10  H71  H72
CONECT      C10    4 C7   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D91             64
HETSYN     D91 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[
HETSYN   2 D91 [5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
HETNAM     D91 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-Y
HETNAM   2 D91 L)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
FORMUL      D91    C26 H27 Cl1 N6 O3 S1

RESIDUE   D92     58
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  N11  C13
CONECT      N11    3 C12  C10 HN11
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C12  C15  C14
CONECT      C14    3 C13  C10  H14
CONECT      C10    3 N11  C14  C9
CONECT      C9     3 C10  O19  N7
CONECT      O19    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     4 N7   C6   C2   H1
CONECT      C6     4 C1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C1   C3   N8   H2
CONECT      N8     3 C2   C20  HN8
CONECT      C20    3 N8   O31  C21
CONECT      O31    1 C20
CONECT      C21    3 C20  S25  N22
CONECT      S25    2 C21  C24
CONECT      C24    3 S25  C26  C23
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C30  C28
CONECT      C30    4 N27 H301 H302 H303
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C23 H291 H292
CONECT      C23    3 C24  C29  N22
CONECT      N22    2 C21  C23
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    D92             58
HETSYN     D92 (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL
HETSYN   2 D92 -4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL
HETSYN   3 D92 ]-1,2-CYCLOHEXANEDIAMINE
HETNAM     D92 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX
HETNAM   2 D92 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-
HETNAM   3 D92 2-CARBOXAMIDE
FORMUL      D92    C23 H26 Cl1 N5 O2 S1

RESIDUE   D93     58
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  N11  C13
CONECT      N11    3 C12  C10 HN11
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C12  C15  C14
CONECT      C14    3 C13  C10  H14
CONECT      C10    3 N11  C14  C9
CONECT      C9     3 C10  O19  N7
CONECT      O19    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     4 N7   C6   C2   H1
CONECT      C6     4 C1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C1   C3   N8   H2
CONECT      N8     3 C2   C20  HN8
CONECT      C20    3 N8   O31  C21
CONECT      O31    1 C20
CONECT      C21    3 C20  S25  N22
CONECT      S25    2 C21  C24
CONECT      C24    3 S25  C26  C23
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C30  C28
CONECT      C30    4 N27 H301 H302 H303
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C23 H291 H292
CONECT      C23    3 C24  C29  N22
CONECT      N22    2 C21  C23
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    D93             58
HETSYN     D93 TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4
HETSYN   2 D93 ,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-
HETSYN   3 D93 1,2-CYCLOHEXANEDIAMINE
HETNAM     D93 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX
HETNAM   2 D93 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-
HETNAM   3 D93 2-CARBOXAMIDE
FORMUL      D93    C23 H26 Cl1 N5 O2 S1

RESIDUE   D94     68
CONECT      N5     3 C3   HN5 HN5A
CONECT      C3     3 N5   C4   N1
CONECT      C4     3 C3   N2   C6
CONECT      N2     3 C4   C2   C5
CONECT      C2     3 N2   C1   H2
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C3   C1
CONECT      C5     3 N2   C22  N3
CONECT      C22    4 C5   C23  C25  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N6   C25  H24
CONECT      N6     3 C24  C26  C29
CONECT      C26    4 N6   C27  H26 H26A
CONECT      C27    4 C26  N7   H27 H27A
CONECT      N7     3 C27  C30  C28
CONECT      C30    4 N7   H30 H30A H30B
CONECT      C28    4 N7   C29  H28 H28A
CONECT      C29    4 N6   C28  H29 H29A
CONECT      C25    4 C22  C24  H25 H25A
CONECT      N3     2 C5   C6
CONECT      C6     3 C4   N3   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C12  H8
CONECT      C12    3 C8   C11  N4
CONECT      C11    3 C12  C9   C15
CONECT      C9     3 C11  C10  H9
CONECT      C10    3 C7   C9   H10
CONECT      N4     2 C12  C13
CONECT      C13    3 N4   C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C13  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    D94             68
HETNAM     D94 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-pheny
HETNAM   2 D94 lquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
FORMUL      D94    C30 H31 N7

RESIDUE   D95     55
CONECT      CAA    4 CAB  HAA  HAB  HAC
CONECT      CAB    4 CAA  CAC  CAK  HAD
CONECT      CAC    4 CAB  CAD  HAF  HAE
CONECT      CAD    4 CAC  CAE  HAG  HAH
CONECT      CAE    4 CAD  CAF  CAJ  HAI
CONECT      CAF    4 CAE  CAG  CBA  HAJ
CONECT      CAG    4 CAF  OAH  OAS  HAK
CONECT      CAI    4 CAJ  OAH  OAO  HAL
CONECT      CAJ    4 CAE  CAI  CAK  OAQ
CONECT      CAK    4 CAB  CAJ  CAL  HAM
CONECT      CAL    4 CAK  CAM  HAN  HAO
CONECT      CAM    4 CAL  CAN  HAQ  HAP
CONECT      CAN    4 CAM  CAR  OAO  OAP
CONECT      CAR    4 CAN  HAR  HAT  HAS
CONECT      CAT    3 CAV  OAS  OAU
CONECT      CAV    4 CAT  CAW  HAV  HAW
CONECT      CAW    4 CAV  CAX  HAY  HAX
CONECT      CAX    3 CAW  OAY  OAZ
CONECT      CBA    4 CAF  HBB  HBA  HBC
CONECT      OAH    2 CAG  CAI
CONECT      OAO    2 CAI  CAN
CONECT      OAP    2 CAN  OAQ
CONECT      OAQ    2 CAJ  OAP
CONECT      OAS    2 CAG  CAT
CONECT      OAU    1 CAT
CONECT      OAY    1 CAX
CONECT      OAZ    2 CAX  H1
CONECT      HAA    1 CAA
CONECT      HAB    1 CAA
CONECT      HAC    1 CAA
CONECT      HAD    1 CAB
CONECT      HAF    1 CAC
CONECT      HAE    1 CAC
CONECT      HAG    1 CAD
CONECT      HAH    1 CAD
CONECT      HAI    1 CAE
CONECT      HAJ    1 CAF
CONECT      HAK    1 CAG
CONECT      HAL    1 CAI
CONECT      HAM    1 CAK
CONECT      HAN    1 CAL
CONECT      HAO    1 CAL
CONECT      HAQ    1 CAM
CONECT      HAP    1 CAM
CONECT      HAR    1 CAR
CONECT      HAT    1 CAR
CONECT      HAS    1 CAR
CONECT      HAV    1 CAV
CONECT      HAW    1 CAV
CONECT      HAY    1 CAW
CONECT      HAX    1 CAW
CONECT      HBB    1 CBA
CONECT      HBA    1 CBA
CONECT      HBC    1 CBA
CONECT      H1     1 OAZ
END   
HET    D95             55
HETNAM     D95 Artesunate
FORMUL      D95    C19 H28 O8

RESIDUE   D96     49
CONECT      N1     2 C1   C4
CONECT      C1     3 N1   C2   N3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   O1
CONECT      N2     3 C3   C4   H1
CONECT      C4     3 N1   N2   N4
CONECT      C5     3 C2   C6   C7
CONECT      C6     3 C5   N3   H2
CONECT      N3     3 C1   C6   H3
CONECT      O1     1 C3
CONECT      N4     3 C4   H4   H5
CONECT      C7     4 C5   C8   H6   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C8   C12  H11
CONECT      C14    3 C11  O2   N5
CONECT      O2     1 C14
CONECT      N5     3 C14  C15  H12
CONECT      C15    4 N5   C16  C17  H13
CONECT      C16    4 C15  C18  H14  H15
CONECT      C17    3 C15  O3   O4
CONECT      O3     2 C17  H16
CONECT      O4     1 C17
CONECT      C18    4 C16  C19  H17  H18
CONECT      C19    3 C18  O5   O6
CONECT      O5     1 C19
CONECT      O6     2 C19  H19
CONECT      H1     1 N2
CONECT      H2     1 C6
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 N5
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 O3
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 O6
END   
HET    D96             49
HETNAM     D96 N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrim
HETNAM   2 D96 idin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
FORMUL      D96    C19 H19 N5 O6

RESIDUE   D97     52
CONECT      O3     2 C18  C17
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 C4   C    H1
CONECT      C6     3 C4   C7   H2
CONECT      N1     3 C9   C10  H3
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   N    H5
CONECT      N2     3 C14  C19  C16
CONECT      C9     4 N1   C7   H7   H8
CONECT      C10    4 N1   C11  C15  H9
CONECT      C11    4 C10  C12  O1   H10
CONECT      C12    4 C11  O    H11  H12
CONECT      C13    4 C14  O    O1   H13
CONECT      C14    4 N2   C13  C15  H14
CONECT      C15    4 C10  C14  O2   H15
CONECT      O2     2 C15  H16
CONECT      C19    4 N2   C18  H17  H18
CONECT      C18    4 O3   C19  H19  H20
CONECT      C17    4 O3   C16  H21  H22
CONECT      C16    4 N2   C17  H23  H24
CONECT      O      2 C12  C13
CONECT      O1     2 C11  C13
CONECT      C      3 C5   C1   H25
CONECT      N      2 C8   C3
CONECT      C3     3 C4   N    C2
CONECT      C2     3 C3   C1   H26
CONECT      C1     3 C    C2   H27
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N1
CONECT      H5     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 O2
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C
CONECT      H26    1 C2
CONECT      H27    1 C1
END   
HET    D97             52
HETNAM     D97 (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylme
HETNAM   2 D97 thyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
FORMUL      D97    C20 H25 N3 O4

RESIDUE   D98     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   OAE
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C25
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  N14  N17
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C19
CONECT      C16    3 C15  N17  C18
CONECT      N17    2 C13  C16
CONECT      C18    3 C16  C21  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  C22
CONECT      C22    3 C21  N24  N23
CONECT      N24    3 C22 H241 H242
CONECT      N23    2 C22  H23
CONECT      C25    3 C6   N26  N27
CONECT      N26    2 C25  H26
CONECT      N27    3 C25 H271 H272
CONECT      OAE    2 C2   HAE
CONECT      H1     1 C1
CONECT      HAE    1 OAE
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 N14
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H26    1 N26
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    D98             46
HETNAM     D98 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMI
HETNAM   2 D98 DAZOLE-5-CARBOXIMIDAMIDE
FORMUL      D98    C21 H18 N6 O1

RESIDUE   D99     71
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   C14  C24
CONECT      O1     2 C7   HO1
CONECT      CL1    1 C9
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C17  C18  C22
CONECT      O2     1 C14
CONECT      CL2    1 C4
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C17
CONECT      C4     3 CL2  C3   C5
CONECT      O4     1 C23
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C23  HO5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O1   C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 CL1  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 N1   O2   C15
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 N2   O3   C16
CONECT      C18    4 N2   C19  H18 H18A
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 N2   C21  H22 H22A
CONECT      C23    3 O4   O5   C19
CONECT      C24    4 N1   C25  H24 H24A
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C25  H28 H28A H28B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HO5    1 O5
END   
HET    D99             71
HETNAM     D99 (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)me
HETNAM   2 D99 thyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}pi
HETNAM   3 D99 peridine-3-carboxylic acid
FORMUL      D99    C28 H34 Cl2 N2 O5

RESIDUE   D9A     73
CONECT      C1     3 C2   C7   C11
CONECT      CL1    1 C10
CONECT      C2     3 C1   N3   C8
CONECT      N3     3 C2   C4   C23
CONECT      C4     3 N3   C5   O22
CONECT      C5     4 C4   O6   C28  H5
CONECT      O6     2 C5   C7
CONECT      C7     4 C1   O6   C12  H7
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 CL1  C9   C11
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O18
CONECT      C17    3 C12  C16  O20
CONECT      O18    2 C16  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      O22    1 C4
CONECT      C23    4 N3   C24  H23 H23A
CONECT      C24    4 C23  C25  C26  C27
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C24  H26 H26A H26B
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C28    4 C5   C29  H28 H28A
CONECT      C29    3 C28  N30  O36
CONECT      N30    3 C29  C31 HN30
CONECT      C31    4 N30  C32  C38  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    3 C32  O34  O35
CONECT      O34    2 C33  H34
CONECT      O35    1 C33
CONECT      O36    1 C29
CONECT      C38    3 C31  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 O34
CONECT      H40    1 O40
END   
HET    D9A             73
HETNAM     D9A N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim
HETNAM   2 D9A ethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-
HETNAM   3 D9A 3-yl]acetyl}-L-aspartic acid
FORMUL      D9A    C28 H33 Cl1 N2 O9

RESIDUE   D9B     46
CONECT      C01    4 N02 H012 H011 H013
CONECT      C03    4 N02 H033 H032 H031
CONECT      C04    4 C05  N02 H042 H041
CONECT      C05    4 C04  N06 H051 H052
CONECT      C07    3 N06  O08  O09
CONECT      C10    3 C11  C26  O09
CONECT      C11    3 C10  C12  N06
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C25  N14
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  C18  C24
CONECT      C18    3 C17  N19 H181
CONECT      C20    4 N19 H202 H201 H203
CONECT      C21    3 C23  N19  O22
CONECT      C23    3 C21  C24 H231
CONECT      C24    3 C17  C23 H241
CONECT      C25    3 C13  C26 H251
CONECT      C26    3 C10  C25 H261
CONECT      N02    3 C01  C03  C04
CONECT      N06    3 C05  C07  C11
CONECT      N14    3 C13  C15 H141
CONECT      N19    3 C18  C20  C21
CONECT      O08    1 C07
CONECT      O09    2 C07  C10
CONECT      O16    1 C15
CONECT      O22    1 C21
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H033    1 C03
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H141    1 N14
END   
HET    D9B             46
HETNAM     D9B ~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-be
HETNAM   2 D9B nzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carb
HETNAM   3 D9B oxamide
FORMUL      D9B    C18 H20 N4 O4

RESIDUE   D9C     45
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   O3
CONECT      C11    3 C10  C12  O1
CONECT      C7     3 N1   C3   O2
CONECT      C8     3 C9   N1   C2
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  O4
CONECT      C13    3 C14  C12  O5
CONECT      N1     3 C7   C8   C16
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   O1
CONECT      C15    3 C14  C10  H7
CONECT      C16    4 N1   H8   H9   H10
CONECT      C17    4 O3   H11  H12  H13
CONECT      C18    4 C19  O4   H14  H15
CONECT      C19    4 C18  H16  H17  H18
CONECT      C2     3 C8   C3   C1
CONECT      C20    4 O5   H19  H20  H21
CONECT      O1     2 C11  C1
CONECT      O2     1 C7
CONECT      O3     2 C6   C17
CONECT      O4     2 C12  C18
CONECT      O5     2 C13  C20
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H5     1 C9
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
END   
HET    D9C             45
HETNAM     D9C 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracycl
HETNAM   2 D9C o[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-hepta
HETNAM   3 D9C en-12-one
FORMUL      D9C    C20 H19 N1 O5

RESIDUE   D9D     48
CONECT      O3     2 C10  H1
CONECT      C4     4 C3   N    H2   H3
CONECT      C5     4 C6   C10  N    H4
CONECT      O4     2 C12  C13
CONECT      C6     4 C5   C7   O2   H5
CONECT      N1     3 C9   C11  C14
CONECT      C7     4 C6   O1   H7   H8
CONECT      C8     4 C9   O1   O2   H9
CONECT      C9     4 N1   C8   C10  H10
CONECT      O5     2 C15  H11
CONECT      C10    4 O3   C5   C9   H12
CONECT      C11    4 N1   C12  H13  H14
CONECT      C12    4 O4   C11  H15  H16
CONECT      C13    4 O4   C14  H17  H18
CONECT      C14    4 N1   C13  H19  H20
CONECT      C15    4 O5   C2   H21  H22
CONECT      C2     3 C15  C1   O
CONECT      C1     3 C2   C    H23
CONECT      O      2 C2   C3
CONECT      C3     3 C4   O    C
CONECT      C      3 C1   C3   H24
CONECT      N      3 C4   C5   H25
CONECT      O1     2 C7   C8
CONECT      O2     2 C6   C8
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 O5
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C1
CONECT      H24    1 C
CONECT      H25    1 N
END   
HET    D9D             48
HETNAM     D9D (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methy
HETNAM   2 D9D l}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octa
HETNAM   3 D9D n-3-ol
FORMUL      D9D    C16 H24 N2 O6

RESIDUE   D9F     63
CONECT      C02    3 C03  O01  O29
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    4 C06  C08  H5   H6
CONECT      C08    4 C07  C10  O09  H7
CONECT      C10    3 C08  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C17  O16  H14
CONECT      C17    4 C15  C18  H15  H16
CONECT      C18    4 C17  C20  O19  H17
CONECT      C20    3 C18  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    4 C23  C25  H22  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    4 C26  C28  O29  H28
CONECT      C28    4 C27  H29  H30  H31
CONECT      O01    1 C02
CONECT      O09    2 C08  H32
CONECT      O16    2 C15  H33
CONECT      O19    2 C18  H34
CONECT      O29    2 C02  C27
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 O09
CONECT      H33    1 O16
CONECT      H34    1 O19
END   
HET    D9F             63
HETNAM     D9F (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19
HETNAM   2 D9F ~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacycl
HETNAM   3 D9F otetracosa-3,5,9,11,17,19-hexaen-2-one
FORMUL      D9F    C24 H34 O5

RESIDUE   D9G     52
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    4 CAN  CAS  CAA  CAP
CONECT      CAS    4 NAO HAS1 HAS2 HAS3
CONECT      CAA    4 NAO HAA1 HAA2 HAA3
CONECT      CAP    4 NAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  OAB  OAR
CONECT      OAB    1 CAQ
CONECT      OAR    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
END   
HET    D9G             52
HETNAM     D9G N-DODECYL-N,N-DIMETHYLGLYCINATE
FORMUL      D9G    C16 H33 N1 O2

RESIDUE   D9H     35
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   N9   N14
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  C15 HN11
CONECT      N12    2 C10  C13
CONECT      C13    3 N12 CL13  N14
CONECT     CL13    1 C13
CONECT      N14    2 C8   C13
CONECT      C15    4 N11  C16  H15 H15A
CONECT      C16    4 C15  O17  H16 H16A
CONECT      O17    2 C16 HO17
CONECT      HN1    1 N1
CONECT     HN11    1 N11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN7    1 N7
CONECT     HO17    1 O17
CONECT     HN1A    1 N1
END   
HET    D9H             35
HETNAM     D9H 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-
HETNAM   2 D9H yl}amino)benzenesulfonamide
FORMUL      D9H    C11 H13 Cl1 N6 O3 S1

RESIDUE   D9I     46
CONECT      C4     3 C5   N11  C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C12    4 C13  N11  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      O24    1 C23
CONECT      C23    3 O24  O25  C21
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27  H7   H8
CONECT      C27    4 C26  H9   H10  H11
CONECT      C21    3 C23  S18  C20
CONECT      S18    2 C21  C17
CONECT      C20    3 C21  C22  N19
CONECT      C22    4 C20  H12  H13  H14
CONECT      N19    2 C20  C17
CONECT      C17    3 S18  N19  N11
CONECT      N11    3 C4   C12  C17
CONECT      C14    3 C13  O16  O15
CONECT      O16    1 C14
CONECT      O15    2 C14  H15
CONECT      C3     3 C4   C2   H16
CONECT      C2     3 C3   C1   H17
CONECT      C1     3 C6   C2   S7
CONECT      S7     4 C1   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   H18  H19
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 O15
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 N10
CONECT      H19    1 N10
END   
HET    D9I             46
HETNAM     D9I 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulf
HETNAM   2 D9I amoylphenyl)amino]propanoic acid
FORMUL      D9I    C16 H19 N3 O6 S2

RESIDUE   D9J     60
CONECT      FBM    1 CBL
CONECT      CBL    4 FBM  FBN  FBO  CBE
CONECT      FBN    1 CBL
CONECT      FBO    1 CBL
CONECT      CBE    3 CBL  CBF  CBD
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CLB  CBI
CONECT      CLB    1 CBH
CONECT      CBI    3 CBH  CBD  HBI
CONECT      CBD    3 CBE  CBI  NBC
CONECT      NBC    3 CBD  NBB  CAG
CONECT      NBB    2 NBC  CBA
CONECT      CBA    3 NBB  CBK  NAZ
CONECT      CBK    4 CBA  HBL  HBM  HBK
CONECT      NAZ    2 CBA  CAG
CONECT      CAG    3 NBC  NAZ  CAD
CONECT      CAD    4 CAG  CAC  OAE  HAD
CONECT      CAC    4 CAD  OAY  CAB  HAC
CONECT      OAY    2 CAC  HAY
CONECT      OAE    2 CAD  CAF
CONECT      CAF    4 OAE  CAH  CAA  HAF
CONECT      CAH    4 CAF  OAI  HAH  HAI
CONECT      OAI    2 CAH  HBN
CONECT      CAA    4 CAF  OAJ  CAB  HAA
CONECT      OAJ    2 CAA  HAJ
CONECT      CAB    4 CAC  CAA  NAK  HAB
CONECT      NAK    3 CAB  CAL  NAO
CONECT      CAL    3 NAK  CAM  HAL
CONECT      NAO    2 NAK  NAN
CONECT      NAN    2 NAO  CAM
CONECT      CAM    3 CAL  NAN  CAP
CONECT      CAP    3 CAM  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  FAV  CAS
CONECT      FAV    1 CAR
CONECT      CAS    3 CAR  CLA  CAT
CONECT      CLA    1 CAS
CONECT      CAT    3 CAS  FAX  CAU
CONECT      FAX    1 CAT
CONECT      CAU    3 CAP  CAT  HAU
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBI    1 CBI
CONECT      HBL    1 CBK
CONECT      HBM    1 CBK
CONECT      HBK    1 CBK
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAY    1 OAY
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAH
CONECT      HBN    1 OAI
CONECT      HAA    1 CAA
CONECT      HAJ    1 OAJ
CONECT      HAB    1 CAB
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
END   
HET    D9J             60
HETNAM     D9J (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-b
HETNAM   2 D9J is(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chlora
HETNAM   3 D9J nyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3
HETNAM   4 D9J -yl]-6-(hydroxymethyl)oxane-3,5-diol
FORMUL      D9J    C24 H19 Cl2 F5 N6 O4

RESIDUE   D9K     32
CONECT      O10    1 S09
CONECT      C15    3 C14  N16  H1
CONECT      C14    3 C15  C13  H2
CONECT      C12    4 C05  S09  H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  N16
CONECT      C03    3 C02  N04  C13
CONECT      N04    3 C03  C05  H8
CONECT      C05    4 C12  N04  C06  H9
CONECT      C06    4 C05  C07  H10  H11
CONECT      C07    4 C06  C08  H12  H13
CONECT      C08    4 C07  S09  H14  H15
CONECT      S09    4 O10  C12  C08  O11
CONECT      O11    1 S09
CONECT      C13    3 C14  C03  H16
CONECT      N16    2 C15  C02
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 N04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C13
END   
HET    D9K             32
HETNAM     D9K ~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methy
HETNAM   2 D9K l-pyridin-3-amine
FORMUL      D9K    C11 H16 N2 O2 S1

RESIDUE   D9L     27
CONECT      C10    4 C11  C02  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    3 C11  O13  O14
CONECT      C02    3 C10  O01  S03
CONECT      C04    4 C05  S03  H5   H6
CONECT      C05    4 C04  N06  H7   H8
CONECT      C07    3 C08  N06  O09
CONECT      C08    4 C07  H9   H10  H11
CONECT      N06    3 C05  C07  H12
CONECT      O01    1 C02
CONECT      O09    1 C07
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      S03    2 C02  C04
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 N06
CONECT      H13    1 O13
END   
HET    D9L             27
HETNAM     D9L 4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic a
HETNAM   2 D9L cid
FORMUL      D9L    C8 H13 N1 O4 S1

RESIDUE   D9M     46
CONECT      O3     2 C13  C14
CONECT      C4     3 C5   C    C3
CONECT      C5     4 C4   N1   H1   H2
CONECT      C6     4 N1   C7   C11  H3
CONECT      N1     3 C5   C6   H4
CONECT      C7     4 C6   C8   O1   H6
CONECT      C8     4 C7   O    H7   H8
CONECT      N2     3 C10  C12  C15
CONECT      C9     4 C10  O    O1   H10
CONECT      C10    4 N2   C9   C11  H11
CONECT      C11    4 C6   C10  O2   H12
CONECT      C12    4 N2   C13  H13  H14
CONECT      C13    4 O3   C12  H15  H16
CONECT      C14    4 O3   C15  H17  H18
CONECT      C15    4 N2   C14  H19  H20
CONECT      O2     2 C11  H21
CONECT      O      2 C8   C9
CONECT      O1     2 C7   C9
CONECT      C      3 C4   C1   H22
CONECT      C3     3 C4   C2   H23
CONECT      C2     3 C3   N    H24
CONECT      N      2 C2   C1
CONECT      C1     3 C    N    H25
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 O2
CONECT      H22    1 C
CONECT      H23    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C1
END   
HET    D9M             46
HETNAM     D9M (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmet
HETNAM   2 D9M hyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
FORMUL      D9M    C16 H23 N3 O4

RESIDUE   D9N     64
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C14  H2
CONECT      C3     3 C16  C5   H3
CONECT      C7     3 C9   C17  H4
CONECT      C8     3 C10  C17  H5
CONECT      C9     3 C7   C19  H6
CONECT      C10    3 C8   C19  H7
CONECT      C11    3 C15  C21  H8
CONECT      C12    3 C1   N29  H9
CONECT      C13    3 C15  S37  H10
CONECT      C14    3 C2   C15  C20
CONECT      C15    3 C11  C13  C14
CONECT      C16    3 C3   C22  C4
CONECT      C19    3 C9   C10  S38
CONECT      C20    3 C14  N29  O35
CONECT      C21    3 C11  N30  S37
CONECT      C22    3 C16  O31  O36
CONECT      C24    4 C28  H11  H12  H13
CONECT      C27    4 C18  O35  H14  H15
CONECT      N29    2 C12  C20
CONECT      C4     3 C16  C6   H16
CONECT      C5     3 C3   C18  H17
CONECT      C6     3 C4   C18  H18
CONECT      C17    3 C7   C8   C26
CONECT      C18    3 C27  C5   C6
CONECT      C23    3 C26  N30  O32
CONECT      C25    4 O36  H19  H20  H21
CONECT      C26    4 C17  C23  H22  H23
CONECT      C28    4 C24  S38  H24  H25
CONECT      N30    3 C21  C23  H26
CONECT      O31    1 C22
CONECT      O32    1 C23
CONECT      O33    1 S38
CONECT      O34    1 S38
CONECT      O35    2 C20  C27
CONECT      O36    2 C22  C25
CONECT      S37    2 C13  C21
CONECT      S38    4 C19  C28  O33  O34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 N30
END   
HET    D9N             64
HETNAM     D9N methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino
HETNAM   2 D9N ]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
FORMUL      D9N    C28 H26 N2 O6 S2

RESIDUE   D9O     74
CONECT      C10    3 C11  O09  O16
CONECT      C11    4 C10  C12  H1   H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    3 C12  O14  O15
CONECT      C17    3 C18  C08  H5
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  C24  O23  H11
CONECT      C24    4 C22  C25  H12  H13
CONECT      C25    4 C24  C27  O26  H14
CONECT      O14    2 C13  H15
CONECT      C02    3 C03  O01  O36
CONECT      C03    3 C02  C04  H16
CONECT      C04    3 C03  C05  H17
CONECT      C05    3 C04  C06  H18
CONECT      C06    3 C05  C07  H19
CONECT      C07    4 C06  C08  H20  H21
CONECT      C08    4 C17  C07  O09  H22
CONECT      C27    3 C25  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    4 C30  C32  H27  H28
CONECT      C32    4 C31  C33  H29  H30
CONECT      C33    4 C32  C34  H31  H32
CONECT      C34    4 C33  C35  O36  H33
CONECT      C35    4 C34  H34  H35  H36
CONECT      O01    1 C02
CONECT      O09    2 C10  C08
CONECT      O15    1 C13
CONECT      O16    1 C10
CONECT      O23    2 C22  H37
CONECT      O26    2 C25  H38
CONECT      O36    2 C02  C34
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 O14
CONECT      H16    1 C03
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C06
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H22    1 C08
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 O23
CONECT      H38    1 O26
END   
HET    D9O             74
HETNAM     D9O 4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z
HETNAM   2 D9O },19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidan
HETNAM   3 D9O ylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]
HETNAM   4 D9O oxy]-4-oxidanylidene-butanoic acid
FORMUL      D9O    C28 H38 O8

RESIDUE   D9P     56
CONECT      O11    1 C11
CONECT      C11    3 O11  C10  C1
CONECT      C10    4 C11  C9   H1   H2
CONECT      C9     4 C10  C8   H3   H4
CONECT      C8     4 C9   C7   H5   H6
CONECT      C7     4 C8   C2   H7   H8
CONECT      C2     4 C7   C4   H9   H10
CONECT      C4     4 C2   C5   N2   H11
CONECT      C5     4 C4   C6   N1   H12
CONECT      C6     4 C5   H13  H14  H15
CONECT      N1     3 C5   C3   H16
CONECT      N2     3 C4   C3   H17
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C1     3 C11  C16  C12
CONECT      C16    3 C1   C15  C17
CONECT      C15    3 C16  C20  C14
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C15  C19  C21
CONECT      C24    3 C19  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C21  H22
CONECT      C21    3 C20  C26  C22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C14  H24
CONECT      C14    3 C15  C23  C13
CONECT      C13    3 C14  C12  H25
CONECT      C12    3 C1   C13  H26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 N1
CONECT      H17    1 N2
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C13
CONECT      H26    1 C12
END   
HET    D9P             56
HETNAM     D9P 1-desthiobiotinylpyrene
FORMUL      D9P    C26 H26 N2 O2

RESIDUE   D9Q     37
CONECT      C13    4 C12  N14  H1   H2
CONECT      C15    4 C16  N14  H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C01    4 N02  H7   H8   H9
CONECT      C03    3 C04  N02  H10
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  N02  O08
CONECT      C09    3 C04  N11  O10
CONECT      C12    4 C13  N11  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C18    4 C17  N14  H17  H18
CONECT      N02    3 C01  C03  C07
CONECT      N11    3 C09  C12  H19
CONECT      N14    3 C13  C15  C18
CONECT      O08    1 C07
CONECT      O10    1 C09
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N11
END   
HET    D9Q             37
HETNAM     D9Q 1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)p
HETNAM   2 D9Q yridine-3-carboxamide
FORMUL      D9Q    C13 H19 N3 O2

RESIDUE   D9S     60
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     2 C11  O
CONECT      C7     3 C6   C2   H4
CONECT      C8     4 C9   N    H5   H6
CONECT      N2     3 C14  C15  H7
CONECT      C9     3 C8   C10  O
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 N1   C10  C12
CONECT      C12    4 C11  C13  H10  H11
CONECT      N3     3 C19  C20  H12
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 N2   C13  H14  H15
CONECT      C15    4 N2   C16  H16  H17
CONECT      N4     2 C20  C21
CONECT      O1     1 C19
CONECT      C19    3 N3   O1   C18
CONECT      C20    3 N3   N4   S
CONECT      S      2 C20  C22
CONECT      C22    3 S    C21  H18
CONECT      C21    3 N4   C22  H19
CONECT      C18    4 C19  C17  H20  H21
CONECT      C17    4 C13  C18  C16  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      O      2 N1   C9
CONECT      N      3 C8   C    C1
CONECT      C      4 N    H26  H27  H28
CONECT      C1     4 N    C2   H29  H30
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H31
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N3
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C22
CONECT      H19    1 C21
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H31    1 C3
END   
HET    D9S             60
HETNAM     D9S 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxaz
HETNAM   2 D9S ol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acet
HETNAM   3 D9S amide
FORMUL      D9S    C23 H29 N5 O2 S1

RESIDUE   D9T     40
CONECT      C13    4 C15  C12  C19  N14
CONECT      C15    4 C13  C16  H1   H2
CONECT      C17    4 C16  C18  H3   H4
CONECT      C01    4 N02  H5   H6   H7
CONECT      C03    3 C04  N02  H8
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  N02  O08
CONECT      C09    3 C04  N11  O10
CONECT      C12    4 C13  N11  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C13  C18  H17  H18
CONECT      N02    3 C01  C03  C07
CONECT      N11    3 C09  C12  H19
CONECT      N14    3 C13  H20  H21
CONECT      O08    1 C07
CONECT      O10    1 C09
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 N11
CONECT      H20    1 N14
CONECT      H21    1 N14
END   
HET    D9T             40
HETNAM     D9T ~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylid
HETNAM   2 D9T ene-pyridine-3-carboxamide
FORMUL      D9T    C14 H21 N3 O2

RESIDUE   D9U    101
CONECT      C10    4 C09  N11 H101 H102
CONECT      C20    4 C21  C19 H202 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    3 C26  N23  O25
CONECT      C26    4 C24  C27  N32 H261
CONECT      C28    4 C27  C29 H282 H281
CONECT      C01    3 C02  C45 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C47
CONECT      C04    4 C03  N05 H042 H041
CONECT      C06    3 C08  N05  O07
CONECT      C08    4 C06  C09 H082 H081
CONECT      C09    4 C10  C08 H091 H092
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C12  C19  N15 H141
CONECT      C16    3 N15  N17  N18
CONECT      C19    4 C20  C14 H192 H191
CONECT      C27    4 C26  C28 H271 H272
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  N31 H302 H301
CONECT      C33    3 C35  N32  O34
CONECT      C35    4 C33  C36  N41 H351
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  N40 H391 H392
CONECT      C42    3 C44  N41  O43
CONECT      C44    4 C42  C45 H441 H442
CONECT      C45    3 C01  C44  C46
CONECT      C46    3 C45  C47 H461
CONECT      C47    3 C03  C46 H471
CONECT      N05    3 C04  C06 H051
CONECT      N11    3 C10  C12 H111
CONECT      N15    3 C14  C16 H151
CONECT      N17    3 C16  H1  H171
CONECT      N18    2 C16 H182
CONECT      N23    3 C22  C24 H231
CONECT      N31    3 C30  H2  H312
CONECT      N32    3 C26  C33 H321
CONECT      N40    3 C39 H401  H3
CONECT      N41    3 C35  C42 H411
CONECT      O07    1 C06
CONECT      O13    1 C12
CONECT      O25    1 C24
CONECT      O34    1 C33
CONECT      O43    1 C42
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H141    1 C14
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H051    1 N05
CONECT     H111    1 N11
CONECT     H151    1 N15
CONECT      H1     1 N17
CONECT     H171    1 N17
CONECT     H182    1 N18
CONECT     H231    1 N23
CONECT      H2     1 N31
CONECT     H312    1 N31
CONECT     H321    1 N32
CONECT     H401    1 N40
CONECT      H3     1 N40
CONECT     H411    1 N41
END   
HET    D9U            101
HETNAM     D9U 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,
HETNAM   2 D9U 16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabi
HETNAM   3 D9U cyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guani
HETNAM   4 D9U dine
FORMUL      D9U    C32 H54 N10 O5

RESIDUE   D9V     46
CONECT      O3     2 C10  H1
CONECT      C4     4 N    C2   H2   H3
CONECT      C5     4 C6   C10  N    H4
CONECT      C6     4 C5   C7   O2   H5
CONECT      N1     3 C9   C11  C15
CONECT      C7     4 C6   O1   H7   H8
CONECT      C8     4 C9   O1   O2   H9
CONECT      C9     4 N1   C8   C10  H10
CONECT      C10    4 O3   C5   C9   H11
CONECT      C11    4 N1   C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 N1   C14  H20  H21
CONECT      O1     2 C7   C8
CONECT      O2     2 C6   C8
CONECT      N      3 C4   C5   H22
CONECT      C2     3 C4   C1   O
CONECT      C1     3 C2   C    H24
CONECT      O      2 C2   C3
CONECT      C3     3 O    C    H25
CONECT      C      3 C1   C3   H26
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 N
CONECT      H24    1 C1
CONECT      H25    1 C3
CONECT      H26    1 C
END   
HET    D9V             46
HETNAM     D9V (1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperid
HETNAM   2 D9V in-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
FORMUL      D9V    C16 H24 N2 O4

RESIDUE   D9W     41
CONECT      C2     3 C3   BR1  C9
CONECT      C3     3 C2   N5   H1
CONECT      C11    3 C6   O12  N13
CONECT      C15    3 C16  C23  N13
CONECT      C16    3 C15  C18  H2
CONECT      C18    3 C16  C19  C25
CONECT      C19    3 C18  C21  H3
CONECT      C21    3 C19  C23  H4
CONECT      C23    3 C15  C21  H5
CONECT      C25    4 C18  N26  C32  C38
CONECT      C27    3 C28  N26  N35
CONECT      C28    4 C27  O31  H6   H7
CONECT      BR1    1 C2
CONECT      N5     2 C3   C6
CONECT      C6     3 C11  N5   C7
CONECT      C7     3 C6   C9   H8
CONECT      C9     3 C2   C7   H9
CONECT      O12    1 C11
CONECT      N13    3 C11  C15  H10
CONECT      N26    2 C25  C27
CONECT      O31    2 C28  C32
CONECT      C32    4 C25  O31  H11  H12
CONECT      N35    3 C27  H13  H14
CONECT      C38    4 C25  H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C21
CONECT      H5     1 C23
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 N13
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 N35
CONECT      H14    1 N35
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C38
END   
HET    D9W             41
HETNAM     D9W ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxaz
HETNAM   2 D9W in-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
FORMUL      D9W    C17 H17 Br1 N4 O2

RESIDUE   D9X    163
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C03  C40
CONECT      C03    3 C02  C05  O04
CONECT      C05    3 C03  C06  C43
CONECT      C06    3 C05  C07  O39
CONECT      C07    4 C06  C38  O04  O08
CONECT      C09    3 C10  O08 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    4 C10  C12  O36 H111
CONECT      C12    4 C11  C13  C35 H121
CONECT      C13    4 C12  C14  O31 H131
CONECT      C14    4 C13  C15  C30 H141
CONECT      C15    4 C14  C17  O16 H151
CONECT      C17    4 C15  C18  C29 H171
CONECT      C18    4 C17  C20  O19 H181
CONECT      C20    4 C18  C21  C28 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  N80  O26
CONECT      C27    4 C24 H273 H271 H272
CONECT      C28    4 C20 H283 H282 H281
CONECT      C29    4 C17 H292 H293 H291
CONECT      C30    4 C14 H303 H302 H301
CONECT      C32    3 C33  O31  O34
CONECT      C33    4 C32 H331 H333 H332
CONECT      C35    4 C12 H352 H353 H351
CONECT      C37    4 O36 H371 H373 H372
CONECT      C38    4 C07 H382 H383 H381
CONECT      C40    3 C02  C42  O41
CONECT      C42    3 C40  C43  C81
CONECT      C43    3 C05  C42  C44
CONECT      C44    3 C43  C78  N45
CONECT      C46    3 C47  C76  N45
CONECT      C47    3 C46  C63  O48
CONECT      C49    4 C50  O48 H491 H492
CONECT      C50    3 C49  C51  C62
CONECT      C51    3 C50  C52 H511
CONECT      C52    3 C51  C53 H521
CONECT      C53    3 C52  C54  C61
CONECT      C54    4 C53  N55 H541 H542
CONECT      C56    4 C57  N55 H562 H561
CONECT      C57    4 C56  O58 H571 H572
CONECT      C59    4 C60  O58 H591 H592
CONECT      C60    4 C59  N55 H602 H601
CONECT      C61    3 C53  C62 H611
CONECT      C62    3 C50  C61 H621
CONECT      C63    3 C47  C64 H631
CONECT      C64    3 C63  C75  N65
CONECT      C66    4 C67  N65 H662 H661
CONECT      C67    4 C66  N68 H672 H671
CONECT      C69    4 C70  N68 H691 H692
CONECT      C70    4 C69  C71  C72 H701
CONECT      C71    4 C70 H711 H712 H713
CONECT      C72    4 C70 H721 H723 H722
CONECT      C73    4 C74  N68 H731 H732
CONECT      C74    4 C73  N65 H742 H741
CONECT      C75    3 C64  C76 H751
CONECT      C76    3 C46  C75  O77
CONECT      C78    4 C44  C79  O77  H2
CONECT      C79    4 C78  C81  N80  H1
CONECT      C81    3 C42  C79  O82
CONECT      N45    2 C44  C46
CONECT      N55    3 C54  C56  C60
CONECT      N65    3 C64  C66  C74
CONECT      N68    3 C67  C69  C73
CONECT      N80    3 C25  C79 H801
CONECT      O04    2 C03  C07
CONECT      O08    2 C07  C09
CONECT      O16    2 C15 H161
CONECT      O19    2 C18 H191
CONECT      O26    1 C25
CONECT      O31    2 C13  C32
CONECT      O34    1 C32
CONECT      O36    2 C11  C37
CONECT      O39    1 C06
CONECT      O41    2 C40 H411
CONECT      O48    2 C47  C49
CONECT      O58    2 C57  C59
CONECT      O77    2 C76  C78
CONECT      O82    1 C81
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H381    1 C38
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H511    1 C51
CONECT     H521    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H602    1 C60
CONECT     H601    1 C60
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H631    1 C63
CONECT     H662    1 C66
CONECT     H661    1 C66
CONECT     H672    1 C67
CONECT     H671    1 C67
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT     H721    1 C72
CONECT     H723    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H742    1 C74
CONECT     H741    1 C74
CONECT     H751    1 C75
CONECT      H1     1 C79
CONECT     H801    1 N80
CONECT     H161    1 O16
CONECT     H191    1 O19
CONECT     H411    1 O41
CONECT      H2     1 C78
END   
HET    D9X            163
HETNAM     D9X (2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S
HETNAM   2 D9X ,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-
HETNAM   3 D9X heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({
HETNAM   4 D9X 4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo
HETNAM   5 D9X -1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]tri
HETNAM   6 D9X enoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
FORMUL      D9X    C63 H81 N5 O14

RESIDUE   D9Y     56
CONECT      O3     2 C12  H1
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   C    H4   H5
CONECT      C6     3 N1   O    N
CONECT      N1     3 C6   C7   H6
CONECT      C7     4 N1   C8   C12  H7
CONECT      C8     4 C7   C9   O2   H8
CONECT      N2     3 C11  C13  C17
CONECT      C9     4 C8   O1   H10  H11
CONECT      C10    4 C11  O1   O2   H12
CONECT      C11    4 N2   C10  C12  H13
CONECT      C12    4 O3   C7   C11  H14
CONECT      C13    4 N2   C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      O      1 C6
CONECT      N      3 C6   C3   H21
CONECT      C3     4 C4   N    C2   H22
CONECT      C2     4 C3   C1   H23  H24
CONECT      C1     4 C2   C    H25  H26
CONECT      C      4 C5   C1   H27  H28
CONECT      O1     2 C9   C10
CONECT      O2     2 C8   C10
CONECT      C17    4 N2   C16  H29  H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 N
CONECT      H22    1 C3
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C16
CONECT      H32    1 C16
END   
HET    D9Y             56
HETNAM     D9Y 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin
HETNAM   2 D9Y -1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
FORMUL      D9Y    C18 H31 N3 O4

RESIDUE   D9Z     22
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N3   C8
CONECT      O1     1 S1
CONECT      N3     3 S1   HN3 HN3A
CONECT      C8     3 S1   S2   N2
CONECT      S2     2 C8   C7
CONECT      N2     2 C8   N1
CONECT      N1     2 N2   C7
CONECT      C7     3 S2   N1   C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      CL1    1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    D9Z             22
HETNAM     D9Z 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
FORMUL      D9Z    C8 H6 Cl1 N3 O2 S2

RESIDUE    DA     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    DA              36
HETNAM     DA  2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      DA     C10 H14 N5 O6 P1

RESIDUE   DA1     15
CONECT      N1     2 C7   C4
CONECT      C7     3 N1   N2   C2
CONECT      N2     3 C7  HN21 HN22
CONECT      C2     3 C7   C3   H2
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   N3   C4
CONECT      N3     3 C5  HN31 HN32
CONECT      C4     3 N1   C5   H4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H4     1 C4
END   
HET    DA1             15
HETNAM     DA1 PYRIDINE-2,5-DIAMINE
FORMUL      DA1    C5 H7 N3

RESIDUE   DA2     32
CONECT      C1     4 NH1 HC11 HC12 HC13
CONECT      C2     4 NH1 HC21 HC22 HC23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ  HNH2
CONECT      NH1    3 C1   C2   CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT      HXT    1 OXT
END   
HET    DA2             32
HETSYN     DA2 ADMA
HETNAM     DA2 NG,NG-DIMETHYL-L-ARGININE
FORMUL      DA2    C8 H18 N4 O2

RESIDUE   DA3     24
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 N2   C4
CONECT      O4     1 C7
CONECT      N2     2 O3   C6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 O3   C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 O4   C6   O5
CONECT      O5     2 C7   HO5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    DA3             24
HETNAM     DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPAN
HETNAM   2 DA3 OIC ACID
FORMUL      DA3    C7 H10 N2 O5

RESIDUE   DA4     19
CONECT      N1     3 S2   HN1 HN1A
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    2 C7   C12
CONECT      C12    2 C11  H12
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    DA4             19
HETNAM     DA4 3-ethynylbenzenesulfonamide
FORMUL      DA4    C8 H7 N1 O2 S1

RESIDUE   DA5     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  BR
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     4 C9  HN91 HN92 HN93
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      BR     1 C5
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT      H10    1 N10
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DA5             45
HETSYN     DA5 5BR20686
HETNAM     DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX
HETNAM   2 DA5 AMIDE
FORMUL      DA5    C18 H21 Br1 N4 O1 2+

RESIDUE   DA6     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   BR
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     4 C9  HN91 HN92 HN93
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      BR     1 C6
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT      H10    1 N10
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DA6             45
HETSYN     DA6 6BR20686
HETNAM     DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX
HETNAM   2 DA6 AMIDE
FORMUL      DA6    C18 H21 Br1 N4 O1 2+

RESIDUE   DA7     43
CONECT      C8     3 C7   C13  H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   F    C14
CONECT      F      1 C5
CONECT      N10    2 C14  C12
CONECT      C4     3 C3   C12  C15
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C11  H1
CONECT      C13    3 C8   C14  C9
CONECT      C14    3 C5   N10  C13
CONECT      C12    3 N10  C4   C11
CONECT      C11    3 C1   C12  C9
CONECT      C9     3 C13  C11  N9
CONECT      N9     3 C9  HN91 HN92
CONECT      C15    3 C4   O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    4 N19 H211 H212 H213
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    DA7             43
HETNAM     DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-C
HETNAM   2 DA7 ARBOXAMIDE
FORMUL      DA7    C18 H19 F1 N4 O1

RESIDUE   DA8     67
CONECT      C16    4 C15  H16  C19 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  O1   H11 H11A
CONECT      O1     2 C11  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   C1F
CONECT      C1F    4 O2   O5F  C2F  H1F
CONECT      O5F    2 C1F  C5F
CONECT      C5F    4 O5F  C6F  C4F  H5F
CONECT      C6F    4 C5F  H6F H6FA H6FB
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F HO4F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3F
CONECT      C2F    4 C1F  C3F  O2F  H2F
CONECT      O2F    2 C2F HO2F
CONECT      H16    1 C16
CONECT      C19    4 C16  H34  C20  H35
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H1F    1 C1F
CONECT      H5F    1 C5F
CONECT      H6F    1 C6F
CONECT     H6FA    1 C6F
CONECT     H6FB    1 C6F
CONECT      H4F    1 C4F
CONECT     HO4F    1 O4F
CONECT      H3F    1 C3F
CONECT     HO3F    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2F    1 O2F
CONECT      H34    1 C19
CONECT      C20    4 C19  H36  H37  H38
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C20
END   
HET    DA8             67
HETSYN     DA8 Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3
HETNAM     DA8 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-be
HETNAM   2 DA8 ta-D-xylo-hexopyranoside
FORMUL      DA8    C20 H38 O9

RESIDUE   DA9     18
CONECT      N1     2 N2   N10
CONECT      N2     2 N1   C3
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     4 C7   S9   H8   H8A
CONECT      S9     2 C8   HS9
CONECT      N10    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HS9    1 S9
END   
HET    DA9             18
HETNAM     DA9 2-azido-N-(2-sulfanylethyl)ethanamide
FORMUL      DA9    C4 H8 N4 O1 S1

RESIDUE   DAA     39
CONECT      CA     4 C    CB  HCA1 HCA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    1 C
CONECT      OI2    2 C    HI2
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD   CZ  HCE1 HCE2
CONECT      CZ     4 CE   CH   N1   HCZ
CONECT      CH     4 CZ   CS   N2   HCH
CONECT      CS     4 CH  HCS1 HCS2 HCS3
CONECT      N1     3 CZ   CN1  HN1
CONECT      CN1    3 N1   O11  O12
CONECT      O11    2 CN1  AL
CONECT      O12    1 CN1
CONECT      N2     3 CH  HN21 HN22
CONECT      AL     4 O11  F1   F2   F3
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HI2    1 OI2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HCZ    1 CZ
CONECT      HCH    1 CH
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DAA             39
HETNAM     DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUO
HETNAM   2 DAA RIDE
FORMUL      DAA    C10 H19 Al1 F3 N2 O4 1-

RESIDUE   DAB     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   ND   HG2  HG3
CONECT      ND     3 CG   HD1  HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      HXT    1 OXT
END   
HET    DAB             18
HETNAM     DAB 2,4-DIAMINOBUTYRIC ACID
FORMUL      DAB    C4 H10 N2 O2

RESIDUE   DAC     43
CONECT      C1     3 O1   C2   S
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      S      2 C1   C1'
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1'  N3' H2'1 H2'2
CONECT      N3'    3 C2'  C4'  HN'
CONECT      C4'    3 N3'  O4'  C5'
CONECT      O4'    1 C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HN'    1 N3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DAC             43
HETNAM     DAC 2-DECENOYL N-ACETYL CYSTEAMINE
FORMUL      DAC    C14 H25 N1 O2 S1

RESIDUE   DAD     45
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DAD             45
HETNAM     DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      DAD    C10 H16 N5 O11 P3

RESIDUE   DAE     38
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    DAE             38
HETNAM     DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFL
HETNAM   2 DAE UORIDE
FORMUL      DAE    C8 H10 Be1 F3 N3 O11 P2 1-

RESIDUE   DAF     39
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4   C1H  HN4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   H6   H6A
CONECT      C1H    4 N4   C2H  C6H  H1H
CONECT      C2H    4 C1H  O2H  C3H  H2H
CONECT      O2H    2 C2H HO2H
CONECT      C3H    4 C2H  O3H  C4H  H3H
CONECT      O3H    2 C3H HO3H
CONECT      C4H    3 C3H  O4H  C5H
CONECT      O4H    1 C4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    3 C5H  O7H  H7H
CONECT      O7H    1 C7H
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT     HO2H    1 O2H
CONECT      H3H    1 C3H
CONECT     HO3H    1 O3H
CONECT      H6H    1 C6H
CONECT      H7H    1 C7H
END   
HET    DAF             39
HETSYN     DAF 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo
HETSYN   2 DAF cyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enose; 4,6
HETSYN   3 DAF -dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyc
HETSYN   4 DAF lohex-2-en-1-yl]amino}-D-xylo-hex-5-enose; 4,6-dideoxy-
HETSYN   5 DAF 4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-e
HETSYN   6 DAF n-1-yl]amino}-xylo-hex-5-enose
HETNAM     DAF 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo
HETNAM   2 DAF cyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranos
HETNAM   3 DAF e
FORMUL      DAF    C13 H17 N1 O8

RESIDUE   DAG     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      N4     3 C4  HN41 HN42
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DAG             24
HETSYN     DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE; 4-amino-4,6
HETSYN   2 DAG -dideoxy-beta-D-glucose; 4-amino-4,6-dideoxy-D-glucose;
HETSYN   3 DAG  4-amino-4,6-dideoxy-glucose
HETNAM     DAG 4-amino-4,6-dideoxy-beta-D-glucopyranose
FORMUL      DAG    C6 H13 N1 O4

RESIDUE   DAH     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OE2
CONECT      CZ     3 CE1  CE2  OZ
CONECT      OE2    2 CE2  HE2
CONECT      OZ     2 CZ   HZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 OE2
CONECT      HZ     1 OZ
CONECT      HXT    1 OXT
END   
HET    DAH             25
HETSYN     DAH L-DOPA
HETNAM     DAH 3,4-DIHYDROXYPHENYLALANINE
FORMUL      DAH    C9 H11 N1 O4

RESIDUE   DAI     53
CONECT      O23    1 C24
CONECT      C24    3 O23  C28  N25
CONECT      C28    4 C24  C13  C27  H28
CONECT      C13    4 C28  C15  C12  H13
CONECT      C15    3 C13  C16  C14
CONECT      C16    3 C15  C17  C10
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C14    3 C15  C19  H14
CONECT      C12    3 C13  C11  C6
CONECT      C11    3 C12  C9   C10
CONECT      C9     3 C11  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C12  C7   H6
CONECT      C27    4 C28  C10  C26  H27
CONECT      C10    4 C16  C11  C27  C5
CONECT      C5     4 C10  O4   H51  H52
CONECT      O4     2 C5   HO4
CONECT      C26    3 C27  O22  N25
CONECT      O22    1 C26
CONECT      N25    3 C24  C26  C21
CONECT      C21    4 N25  C20 H211 H212
CONECT      C20    4 C21  C3  H201 H202
CONECT      C3     4 C20  C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H28    1 C28
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H27    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    DAI             53
HETSYN     DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-A
HETSYN   2 DAI ZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
HETNAM     DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO
HETNAM   2 DAI -4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE
FORMUL      DAI    C24 H25 N1 O3

RESIDUE   DAJ     34
CONECT      C1     4 C2   C4   H11  H12
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     4 C2   HN1  HN2  HN3
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   C12
CONECT      C4     3 C1   N2   C9
CONECT      C12    3 N2   C11  C5
CONECT      C11    3 C12  C8   C9
CONECT      O1     1 C5
CONECT      C5     3 C12  O1   C6
CONECT      C6     3 C5   C13  C7
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     3 C6   N3   C8
CONECT      N3     3 C7   HN4  HN5
CONECT      O2     1 C8
CONECT      C8     3 C11  C7   O2
CONECT      C9     3 C4   C11  C10
CONECT      C10    4 C9  H101 H102 H103
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HN3    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN4    1 N3
CONECT      HN5    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DAJ             34
HETNAM     DAJ DECARBAMOYL-2,7-DIAMINOMITOSENE
FORMUL      DAJ    C13 H16 N3 O2 1+

RESIDUE   DAK    108
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3  H22A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H81
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4' H1'1
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CP7    4 CP8  OP3  CP6 HP71
CONECT      OP3    2 CP7 HO31
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HN21
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HN11
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CD1
CONECT      CD7    3 CD6  CD8  ND1
CONECT      CD6    3 CD7  CD5 HD61
CONECT      CD5    3 CD6  CD4 HD51
CONECT      CD4    3 CD5  CD9  CD3
CONECT      CD9    3 CD4  CD8 HD91
CONECT      CD8    3 CD7  CD9 HD81
CONECT      ND1    3 CD7  CDA  CDB
CONECT      CDA    4 ND1 HDA1 HDA2 HDA3
CONECT      CDB    4 ND1 HDB1 HDB2 HDB3
CONECT      CD3    3 CD4  CD2 HD31
CONECT      CD2    3 CD3  CD1 HD21
CONECT      CD1    3 S    CD2  OD1
CONECT      OD1    1 CD1
CONECT     H22A    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H81    1 C8
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO21    1 O2'
CONECT     H3'1    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT     HP71    1 CP7
CONECT     HO31    1 OP3
CONECT     HN21    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HN11    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HD61    1 CD6
CONECT     HD51    1 CD5
CONECT     HD91    1 CD9
CONECT     HD81    1 CD8
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HDA3    1 CDA
CONECT     HDB1    1 CDB
CONECT     HDB2    1 CDB
CONECT     HDB3    1 CDB
CONECT     HD31    1 CD3
CONECT     HD21    1 CD2
END   
HET    DAK            108
HETNAM     DAK 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
FORMUL      DAK    C32 H47 N8 O17 P3 S1

RESIDUE   DAL     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    DAL             13
HETNAM     DAL D-ALANINE
FORMUL      DAL    C3 H7 N1 O2

RESIDUE   DAM     14
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    DAM             14
HETNAM     DAM N-METHYL-ALPHA-BETA-DEHYDROALANINE
FORMUL      DAM    C4 H7 N1 O2

RESIDUE   DAN     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HO1B    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    DAN             37
HETSYN     DAN Neu5Ac2en
HETNAM     DAN 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      DAN    C11 H17 N1 O8

RESIDUE   DAO     38
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DAO             38
HETNAM     DAO LAURIC ACID
FORMUL      DAO    C12 H24 O2

RESIDUE   DAP     36
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   C1'
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C6   N2   N3
CONECT      N2     2 C10  HN2
CONECT      N3     3 C10 HN31 HN32
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C11
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    3 C4'  N4   N5
CONECT      N4     2 C11  HN4
CONECT      N5     3 C11 HN51 HN52
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    DAP             36
HETNAM     DAP 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE
FORMUL      DAP    C16 H15 N5

RESIDUE   DAQ     41
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 C1   CA3 HNA1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
CONECT      CA3    4 NA3  CA2 HA31 HA32
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
END   
HET    DAQ             41
HETNAM     DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIF
HETNAM   2 DAQ LUORIDE
FORMUL      DAQ    C9 H12 Be1 F3 N3 O11 P2

RESIDUE   DAR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    DAR             27
HETNAM     DAR D-ARGININE
FORMUL      DAR    C6 H15 N4 O2 1+

RESIDUE   DAS     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    DAS             16
HETNAM     DAS D-ASPARTIC ACID
FORMUL      DAS    C4 H7 N1 O4

RESIDUE   DAT     41
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DAT             41
HETSYN     DAT DADP
HETNAM     DAT 2'-DEOXYADENOSINE-5'-DIPHOSPHATE
FORMUL      DAT    C10 H15 N5 O9 P2

RESIDUE   DAU     62
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5  HC61 HC62
CONECT      C5     4 C6   O5   C4   HC5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   HC4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   HC3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   HC2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   HC1
CONECT      O1     2 C1   P2
CONECT      P2     4 O1   O3P  O4P  OPP
CONECT      O3P    1 P2
CONECT      O4P    2 P2  H4PO
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   H2PO
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 O4'  C2'  N11 H1'C
CONECT      N11    3 C1'  C61  C21
CONECT      C61    3 N11  C51 H61C
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51 H5A1 H5A2 H5A3
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41 H31N
CONECT      C41    3 C51  N31  O41
CONECT      O41    1 C41
CONECT      HO6    1 O6
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC1    1 C1
xxCONECT     H4PO    1 O4P
xxCONECT     H2PO    1 O2P
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT     H1'C    1 C1'
CONECT     H61C    1 C61
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H31N    1 N31
END   
HET    DAU             62
HETNAM     DAU 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE
FORMUL      DAU    C16 H26 N2 O16 P2

RESIDUE   DAV     20
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     4 CD   HT1  HT2  HT3
CONECT      C      3 OT1  OT2  CA
CONECT      CA     4 CB   C   HCA1 HCA2
CONECT     HOT1    1 OT1
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HT1    1 NE
CONECT      HT2    1 NE
CONECT      HT3    1 NE
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
END   
HET    DAV             20
HETNAM     DAV DELTA-AMINO VALERIC ACID
FORMUL      DAV    C5 H12 N1 O2 1+

RESIDUE   DAW     57
CONECT      N1     3 S1   HN1 HN1A
CONECT      N3     2 C16  N4
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   O3   N2
CONECT      C8     4 C15  N2   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C8   C16  N5
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 C6   S1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      C16    3 N3   C15  H16
CONECT      N4     2 N3   N5
CONECT      N5     3 C15  N4   C17
CONECT      C17    4 N5   C18  H17 H17A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  S2   H21 H21A
CONECT      C18    3 C17  O4   N6
CONECT      O4     1 C18
CONECT      N6     3 C18  C19  HN6
CONECT      C19    4 C20  N6   H19 H19A
CONECT      S2     2 C21  HS2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HN6    1 N6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HS2    1 S2
END   
HET    DAW             57
HETNAM     DAW N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1
HETNAM   2 DAW ,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
FORMUL      DAW    C21 H24 N6 O4 S2

RESIDUE   DAX     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  BR
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     3 C9   H91  H92
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      BR     1 C5
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    4 CD3  CD7  CD8  HD2
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 N9
CONECT      H92    1 N9
CONECT      H10    1 N10
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HD2    1 ND2
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DAX             45
HETNAM     DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CAR
HETNAM   2 DAX BOXAMIDE
FORMUL      DAX    C18 H21 Br1 N4 O1 2+

RESIDUE   DAY     72
CONECT      C1     4 C2   C10  H1   H1A
CONECT      O1     2 C11  HO1
CONECT      C2     3 C1   C3   C22
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C28
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 O1   C9   C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  C30  H16
CONECT      C17    4 C13  C16  C20  O2
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    3 C17  C21  O3
CONECT      C21    4 C20  O4   H21 H21A
CONECT      N1     3 C3   N2   C24
CONECT      O2     2 C17  HO2
CONECT      O3     1 C20
CONECT      O4     2 C21  HO4
CONECT      C22    3 C2   N2   H22
CONECT      N2     2 N1   C22
CONECT      C23    3 C24  C25  H23
CONECT      C24    3 N1   C23  C27
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C29  H26
CONECT      C27    3 C24  C29  H27
CONECT      C29    3 C26  C27  H29
CONECT      C28    4 C6   H28 H28A H28B
CONECT      C30    4 C16  H30 H30A H30B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H1A    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    DAY             72
HETSYN     DAY Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dim
HETSYN   2 DAY ethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-2
HETSYN   3 DAY 0-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one; 11
HETSYN   4 DAY ,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alp
HETSYN   5 DAY ha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TR
HETSYN   6 DAY IOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO
HETNAM     DAY 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,
HETNAM   2 DAY 5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b
HETNAM   3 DAY ,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]inda
HETNAM   4 DAY zol-1-yl]-2-hydroxyethanone
FORMUL      DAY    C30 H36 N2 O4

RESIDUE   DAZ      7
CONECT      ZN     2 N1   N2
CONECT      N1     3 ZN   H11  H12
CONECT      N2     3 ZN   H21  H22
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DAZ              7
HETNAM     DAZ diaminozinc
FORMUL      DAZ    H4 N2 Zn1

RESIDUE   DB0     38
CONECT      CAL    3 CAM  CAS  CAG
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAU  HAN
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAL  CAT  OAR
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    3 OAR  CAP  CAJ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAH  HAO
CONECT      CAH    3 CAO  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAQ  CAI  CAK
CONECT      CAK    3 CAJ  CAG  HAK
CONECT      CAG    3 CAL  CAK  CAF
CONECT      CAF    4 CAG  NAB HAF1 HAF2
CONECT      NAB    3 CAF  CAA  CAC
CONECT      CAA    4 NAB HAA1 HAA2 HAA3
CONECT      CAC    4 NAB  CAD HAC1 HAC2
CONECT      CAD    2 CAC  CAE
CONECT      CAE    2 CAD  HAE
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAE    1 CAE
END   
HET    DB0             38
HETNAM     DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YN
HETNAM   2 DB0 YLAMINE
FORMUL      DB0    C19 H17 N1 O1

RESIDUE   DB1     18
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O7     1 C19
CONECT      N1     3 C19 HN11 HN12
CONECT      C1     3 O1   C4   C16
CONECT      C4     3 O4   C1   C7
CONECT      C7     3 C4   C10  H7
CONECT      C10    3 C7   C13  H10
CONECT      C13    3 C10  C16  H13
CONECT      C16    3 C1   C13  C19
CONECT      C19    3 O7   N1   C16
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    DB1             18
HETSYN     DB1 TRENCAM-3,2-HOPO
HETNAM     DB1 2,3-DIHYDROXYBENZAMIDE
FORMUL      DB1    C7 H7 N1 O3

RESIDUE   DB3    137
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
END   
HET    DB3            137
HETNAM     DB3 (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)
HETNAM   2 DB3 -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
FORMUL      DB3    C44 H83 N1 O9

RESIDUE   DB4     67
CONECT      O10    1 C14
CONECT      C14    3 O10  C15  O9
CONECT      C15    4 C14  C16  H1   H2
CONECT      C16    4 C15  C17  H3   H4
CONECT      C17    4 C16  H5   H6   H7
CONECT      O9     2 C14  C9
CONECT      C9     4 O9   C8   H8   H9
CONECT      C8     4 C9   O7   C7   H10
CONECT      O7     2 C8   C10
CONECT      C10    3 O7   O8   C11
CONECT      O8     1 C10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C12  H15  H16  H17
CONECT      C7     4 C8   O13  H18  H19
CONECT      O13    2 C7   P1
CONECT      P1     4 O13  O11  O12  O1
CONECT      O11    1 P1
CONECT      O12    2 P1   H20
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   C6   H21
CONECT      C2     4 C1   O2   C3   H22
CONECT      O2     2 C2   H23
CONECT      C3     4 C2   O3   C4   H24
CONECT      O3     2 C3   H25
CONECT      C4     4 C3   O4   C5   H26
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O43  O42  O41
CONECT      O43    2 P4   H27
CONECT      O42    1 P4
CONECT      O41    2 P4   H28
CONECT      C5     4 C4   O5   C6   H29
CONECT      O5     2 C5   H30
CONECT      C6     4 C1   C5   O6   H31
CONECT      O6     2 C6   H32
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C7
CONECT      H19    1 C7
xxCONECT      H20    1 O12
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 O2
CONECT      H24    1 C3
CONECT      H25    1 O3
CONECT      H26    1 C4
xxCONECT      H27    1 O43
xxCONECT      H28    1 O41
CONECT      H29    1 C5
CONECT      H30    1 O5
CONECT      H31    1 C6
CONECT      H32    1 O6
END   
HET    DB4             67
HETNAM     DB4 (2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetra
HETNAM   2 DB4 hydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p
HETNAM   3 DB4 ropane-1,2-diyl dibutanoate
FORMUL      DB4    C17 H32 O16 P2

RESIDUE   DB5     28
CONECT      N03    3 N02  CS   H1
CONECT      N02    2 N03  N01
CONECT      N01    2 N02  CP
CONECT      OH     1 CH
CONECT      CH     3 OH   OT   OXT
CONECT      OT     2 CH   CI
CONECT      CI     4 OT   CP   CN   H3
CONECT      CP     3 N01  CI   CS
CONECT      CS     3 N03  CP   CK
CONECT      CK     4 CS   CV   H4   H5
CONECT      CV     4 CK   CM   H6   H7
CONECT      CM     4 CV   CL   H8   H9
CONECT      CL     4 CM   CN   H10  H11
CONECT      CN     4 CI   CL   H12  H13
CONECT      H1     1 N03
CONECT      H3     1 CI
CONECT      H4     1 CK
CONECT      H5     1 CK
CONECT      H6     1 CV
CONECT      H7     1 CV
CONECT      H8     1 CM
CONECT      H9     1 CM
CONECT      H10    1 CL
CONECT      H11    1 CL
CONECT      H12    1 CN
CONECT      H13    1 CN
CONECT      OXT    2 CH   H2
CONECT      H2     1 OXT
END   
HET    DB5             28
HETNAM     DB5 [(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3
HETNAM   2 DB5 ]triazol-4-yl] hydrogen carbonate
FORMUL      DB5    C9 H13 N3 O3

RESIDUE   DB6    137
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
END   
HET    DB6            137
HETNAM     DB6 (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3
HETNAM   2 DB6 ,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
FORMUL      DB6    C44 H83 N1 O9

RESIDUE   DB7     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C1   O12  O10
CONECT      C8     3 C2   O9   O11
CONECT      C13    4 C14  O9   H5   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  H11  H12  H13
CONECT      O9     2 C8   C13
CONECT      O11    1 C8
CONECT      O12    1 C7
CONECT      O10    2 C7   C17
CONECT      C17    4 O10  C18  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  H20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
END   
HET    DB7             42
HETSYN     DB7 Dibutyl phthalate
HETNAM     DB7 dibutyl benzene-1,2-dicarboxylate
FORMUL      DB7    C16 H22 O4

RESIDUE   DB8     65
CONECT      CAA    4 OAV  HAA HAAA HAAB
CONECT      O02    2 CAX  C01
CONECT      CAC    4 CAM  NBH  HAC HACA
CONECT      NAD    1 CAG
CONECT      CL1    1 CAY
CONECT      CL2    1 CAZ
CONECT      CAG    2 NAD  CBA
CONECT      CAH    3 NAT  CBA  HAH
CONECT      CAI    3 CAY  CAZ  HAI
CONECT      CAJ    3 CAX  CBB  HAJ
CONECT      CAK    3 CBD  CBF  HAK
CONECT      CAL    3 CBC  CBG  HAL
CONECT      CAM    4 CAC  CAN  HAM HAMA
CONECT      CAN    4 CAM  OAW  HAN HANA
CONECT      CAO    4 NBI  HAO HAOA HAOB
CONECT      CAP    4 CAR  NBH  HAP HAPA
CONECT      CAQ    4 CAS  NBH  HAQ HAQA
CONECT      CAR    4 CAP  NBI  HAR HARA
CONECT      CAS    4 CAQ  NBI  HAS HASA
CONECT      NAT    2 CAH  CBF
CONECT      NAU    3 CBB  CBE HNAU
CONECT      OAV    2 CAA  CBC
CONECT      OAW    2 CAN  CBD
CONECT      CAX    3 O02  CAJ  CAY
CONECT      CAY    3 CL1  CAI  CAX
CONECT      CAZ    3 CL2  CAI  CBB
CONECT      CBA    3 CAG  CAH  CBE
CONECT      CBB    3 CAJ  NAU  CAZ
CONECT      CBC    3 CAL  OAV  CBD
CONECT      CBD    3 CAK  OAW  CBC
CONECT      CBE    3 NAU  CBA  CBG
CONECT      CBF    3 CAK  NAT  CBG
CONECT      CBG    3 CAL  CBE  CBF
CONECT      NBH    3 CAC  CAP  CAQ
CONECT      NBI    3 CAO  CAR  CAS
CONECT      C01    4 O02  H01 H01A H01B
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAU    1 NAU
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
END   
HET    DB8             65
HETSYN     DB8 Bosutinib
HETNAM     DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-
HETNAM   2 DB8 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril
HETNAM   3 DB8 e
FORMUL      DB8    C26 H29 Cl2 N5 O3

RESIDUE   DB9     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C2   N14  N15
CONECT      N14    3 C13 H141 H142
CONECT      N15    2 C13 HN15
CONECT      C16    3 C11  N17  N20
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  N20  C21
CONECT      N20    2 C16  C19
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C18  C23  H24
CONECT      C25    3 C23  N26  N27
CONECT      N26    3 C25 H261 H262
CONECT      N27    2 C25 HN27
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     HN15    1 N15
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     HN27    1 N27
END   
HET    DB9             45
HETNAM     DB9 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZO
HETNAM   2 DB9 LE-6-CARBOXIMIDAMIDE
FORMUL      DB9    C21 H18 N6

RESIDUE   DBA     25
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   O1'  H21  H22
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CM2
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  CM6
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O1'    2 C2   C1'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      HO2    1 O2
END   
HET    DBA             25
HETNAM     DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID
FORMUL      DBA    C10 H12 O3

RESIDUE   DBB     16
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    DBB             16
HETNAM     DBB D-ALPHA-AMINOBUTYRIC ACID
FORMUL      DBB    C4 H9 N1 O2

RESIDUE   DBC     20
CONECT      O4     2 C5   HO4
CONECT      C5     4 O4   O3   O2   H5
CONECT      O3     2 C5   C3
CONECT      O2     2 C5   C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 C4   HS4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS4    1 S4
END   
HET    DBC             20
HETNAM     DBC (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL
FORMUL      DBC    C5 H10 O3 S2

RESIDUE   DBD     45
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   C19  H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   C9   N13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C8   C14  H13
CONECT      C14    3 N13  C15  O18
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H17
CONECT      O18    1 C14
CONECT      C19    4 C2   O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  N25
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  S24  C29
CONECT      S24    4 C23  N25  O30  O31
CONECT      N25    2 C21  S24
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  H29
CONECT      O30    1 S24
CONECT      O31    1 S24
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H17    1 O17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    DBD             45
HETNAM     DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OX
HETNAM   2 DBD ALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXY
HETNAM   3 DBD LIC ACID
FORMUL      DBD    C18 H14 N2 O9 S2

RESIDUE   DBE     26
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C12  H4
CONECT      C10    3 C1   C12  H10
CONECT      C1     3 C10  C6   H1
CONECT      C6     3 C5   C1   O23
CONECT      C12    3 C4   C10  C11
CONECT      O10    1 C11
CONECT      C11    3 C12  O10  C13
CONECT      C13    3 C11  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  O24
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      O23    2 C6   H23
CONECT      O24    2 C16  H24
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H23    1 O23
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H24    1 O24
END   
HET    DBE             26
HETNAM     DBE bis(4-hydroxyphenyl)methanone
FORMUL      DBE    C13 H10 O3

RESIDUE   DBF     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O      2 C3   C8
CONECT      C7     3 C8   C12  C14
CONECT      C8     3 O    C7   C9
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O1     1 C13
CONECT      C13    3 C2   O1   O2
CONECT      O2     2 C13  HO2
CONECT      O3     2 C14  HO3
CONECT      C14    3 C7   O3   O4
CONECT      O4     1 C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    DBF             27
HETNAM     DBF DIBENZOFURAN-4,6-DICARBOXYLIC ACID
FORMUL      DBF    C14 H8 O5

RESIDUE   DBG     74
CONECT      C22    3 C21  C17  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  C16
CONECT      C16    3 C17  O16  C13
CONECT      O16    1 C16
CONECT      C15    3 N15  C14  C10
CONECT      N15    3 C15 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C16  C14  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  N3G
CONECT      N3G    3 C10  PG  HNG3
CONECT      PG     4 N3G  O1G  O2G  N3B
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    2 PB  HOB1
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HNG3    1 N3G
xxCONECT     HOG1    1 O1G
CONECT     HNB3    1 N3B
xxCONECT     HOB1    1 O1B
xxCONECT     HOA1    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    DBG             74
HETSYN     DBG DABP-GPPNHP
HETNAM     DBG 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHO
HETNAM   2 DBG SPHONIC ACID-GUANYLATE ESTER
FORMUL      DBG    C23 H27 N8 O13 P3

RESIDUE   DBH     17
CONECT      O17    2 C21 HO17
CONECT      C21    3 O17  O9   C18
CONECT      O9     1 C21
CONECT      C18    3 C21  C15  C3
CONECT      C15    3 C18  C12 HC15
CONECT      C12    3 C15  C9  HC12
CONECT      C3     3 C18  O3   C6
CONECT      O3     2 C3   HO3
CONECT      C6     3 C3   C9   O6
CONECT      C9     3 C12  C6   HC9
CONECT      O6     2 C6   HO6
CONECT     HO17    1 O17
CONECT     HC15    1 C15
CONECT     HC12    1 C12
CONECT      HO3    1 O3
CONECT      HC9    1 C9
CONECT      HO6    1 O6
END   
HET    DBH             17
HETNAM     DBH 2,3-DIHYDROXY-BENZOIC ACID
FORMUL      DBH    C7 H6 O4

RESIDUE   DBI     43
CONECT      P      4 O1P  O2P  O3'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3'    2 P    C3'
CONECT      O5'    2 C5'  HO5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C8   C2
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C11  C5
CONECT      C11    4 C6  H111 H112 H113
CONECT      C10    4 C5  H101 H102 H103
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   N3
CONECT      N3     2 C9   C2
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      O3P    2 P    HO3
xxCONECT      HO2    1 O2P
CONECT      HO5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT     HO21    1 O2'
CONECT      H3'    1 C3'
xxCONECT      HO3    1 O3P
END   
HET    DBI             43
HETSYN     DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
HETNAM     DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y
HETNAM   2 DBI L)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] EST
HETNAM   3 DBI ER
FORMUL      DBI    C14 H19 N2 O7 P1

RESIDUE   DBJ     22
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H2   H3
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   O5   C9
CONECT      O5     2 C4   C5
CONECT      C5     4 O5   C7   H4   H5
CONECT      C7     4 C5   O8   H6   H7
CONECT      O8     2 C7   C9
CONECT      C9     3 C4   O8   C10
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C3   C11  H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
END   
HET    DBJ             22
HETNAM     DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
FORMUL      DBJ    C9 H10 O3

RESIDUE   DBK     96
CONECT      C1     4 C2   C5   C10  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C4     3 C3   C5   C26
CONECT      O4     1 C21
CONECT      C5     3 C1   C4   C6
CONECT      O5     2 C6   C12
CONECT      C6     4 C5   O5   C7   H6
CONECT      O6     2 C7   HO6
CONECT      C7     4 C6   O6   C8   C11
CONECT      O7     2 C8   C27
CONECT      C8     4 C7   O7   C9   H8
CONECT      O8     1 C27
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C10  C32
CONECT      C10    4 C1   C9   O9   C31
CONECT      O10    1 C32
CONECT      C11    4 C7   O11  C12  C34
CONECT      O11    2 C11 HO11
CONECT      C12    3 O5   C11  O12
CONECT      O12    1 C12
CONECT      C21    3 O3   O4   C22
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C4   H26 H26A H26B
CONECT      C27    3 O7   O8   C28
CONECT      C28    4 C27  C35  H28 H28A
CONECT      C31    4 C10  H31 H31A H31B
CONECT      C32    3 O9   O10  C33
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C11  H34 H34A H34B
CONECT      C35    4 C28  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  H44 H44A H44B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO11    1 O11
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
END   
HET    DBK             96
HETNAM     DBK (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-
HETNAM   2 DBK 3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo
HETNAM   3 DBK -2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-
HETNAM   4 DBK yl dodecanoate
FORMUL      DBK    C34 H52 O10

RESIDUE   DBM     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C6'  C4'  H1
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H4
CONECT      H5'    1 O5'
CONECT      H1     1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
END   
HET    DBM             36
HETNAM     DBM 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE
FORMUL      DBM    C12 H16 N4 O4

RESIDUE   DBN     50
CONECT      C27    4 C28  N22 H271 H272
CONECT      C28    4 C27  N23 H281 H282
CONECT      C29    4 C30  N25 H291 H292
CONECT      C30    4 C29  N26 H301 H302
CONECT      C1     3 S2   C5   C15
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C6   C9   H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  N22  N23
CONECT      N22    3 C27  C21  H22
CONECT      N23    2 C28  C21
CONECT      C24    3 C18  N25  N26
CONECT      N25    3 C29  C24  H25
CONECT      N26    2 C30  C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT      H25    1 N25
END   
HET    DBN             50
HETSYN     DBN DB819
HETNAM     DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1
HETNAM   2 DBN H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE
FORMUL      DBN    C23 H20 N6 S1

RESIDUE   DBO     70
CONECT      N1     3 C3   C45  HN1
CONECT      C3     4 N1   C5   C31  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   N12  H91  H92
CONECT      N12    3 C9   C14  H12
CONECT      C14    4 N12  C17 H141 H142
CONECT      C17    3 C14  C18  C25
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  C27
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  C25  H23
CONECT      C25    3 C17  C23  H25
CONECT      C27    4 C20 H271 H272 H273
CONECT      C31    4 C3   C34 H311 H312
CONECT      C34    3 C31  C35  C43
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C39  H37
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C39  C43  H41
CONECT      C43    3 C34  C41  H43
CONECT      C45    3 N1   O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C48  C62
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C51  C58
CONECT      C51    3 C50  C52  O60
CONECT      C52    3 C51  C54  H52
CONECT      C54    3 C52  C56  H54
CONECT      C56    3 C54  C58  H56
CONECT      C58    3 C50  C56  H58
CONECT      O60    2 C51  C61
CONECT      C61    3 O60  C62  C69
CONECT      C62    3 C47  C61  C63
CONECT      C63    3 C62  C65  H63
CONECT      C65    3 C63  C67  H65
CONECT      C67    3 C65  C69  H67
CONECT      C69    3 C61  C67  H69
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H48    1 C48
CONECT      H52    1 C52
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
END   
HET    DBO             70
HETNAM     DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]
HETNAM   2 DBO PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
FORMUL      DBO    C33 H32 N2 O3

RESIDUE   DBP     19
CONECT      N      3 CB   HN1 HN21
CONECT      CB     4 N    CG  HB11 HB21
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ  HC11
CONECT      CD2    3 CG   CE2 HC21
CONECT      CE2    3 CD2  CZ   NE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT      NE2    3 CE2 HE21 HE22
CONECT      HN1    1 N
CONECT     HN21    1 N
CONECT     HB11    1 CB
CONECT     HB21    1 CB
CONECT     HD11    1 CD1
CONECT     HC11    1 CE1
CONECT     HC21    1 CD2
CONECT     HCZ1    1 CZ
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    DBP             19
HETNAM     DBP 1,3-DIAMINOBENZYL PHENYLALANINE
FORMUL      DBP    C7 H10 N2

RESIDUE   DBQ     29
CONECT      O1     1 C5
CONECT      C5     3 O1   N2   C4
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C4     3 C5   N1   C3
CONECT      N1     3 C4   C1   HN1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C8
CONECT      C8     3 C7   C3   C9
CONECT      C9     3 C8   N4   C10
CONECT      N4     2 C9   C11
CONECT      C11    3 N4   N5   N3
CONECT      N5     3 C11 HN51 HN52
CONECT      N3     3 C11  C10  HN3
CONECT      C10    3 C9   N3   O2
CONECT      O2     1 C10
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN3    1 N3
END   
HET    DBQ             29
HETNAM     DBQ DEBROMOHYMENIALDISINE
FORMUL      DBQ    C11 H11 N5 O2

RESIDUE   DBR     71
CONECT      C1     4 C2   C5  H11A H12A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8  H31A  H32
CONECT      C4     4 C2   C9   H41  H42
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H61  H62
CONECT      C7     4 C5   C9   H71  H72
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C11
CONECT      C10    4 C8   C9  H101 H102
CONECT      C11    3 C9   N12  O17
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N31 H161 H162
CONECT      O17    1 C11
CONECT      N31    3 C16  S33  H31
CONECT      S33    4 N31  O32  O34  C18
CONECT      O32    1 S33
CONECT      O34    1 S33
CONECT      N28    3 C27  C28  C29
CONECT      C18    3 S33  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N28  C22  C26
CONECT      C28    4 N28 H281 H282 H283
CONECT      C29    4 N28 H291 H292 H293
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H31    1 N31
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    DBR             71
HETNAM     DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN
HETNAM   2 DBR E-1-SULFONYLAMINO-BUTYL-AMIDE
FORMUL      DBR    C27 H37 N3 O3 S1

RESIDUE   DBS     28
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   C7   C1
CONECT      C7     3 C4   C10  HC7
CONECT      C1     3 C4   O1   C16
CONECT      O1     2 C1   HO1
CONECT      C16    3 C1   C13  C19
CONECT      C13    3 C16  C10 HC13
CONECT      C10    3 C7   C13 HC10
CONECT      C19    3 C16  O7   N1
CONECT      O7     1 C19
CONECT      N1     3 C19  C22  HN1
CONECT      C22    4 N1   C28  C25 HC22
CONECT      C28    4 C22  O13 H281 H282
CONECT      O13    2 C28 HO13
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25 HO15
CONECT      HO4    1 O4
CONECT      HC7    1 C7
CONECT      HO1    1 O1
CONECT     HC13    1 C13
CONECT     HC10    1 C10
CONECT      HN1    1 N1
CONECT     HC22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HO13    1 O13
CONECT     HO15    1 O15
END   
HET    DBS             28
HETSYN     DBS 2,3,-DIHYDROXYBENZOYLSERINE
HETNAM     DBS 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID
FORMUL      DBS    C10 H11 N1 O6

RESIDUE   DBT     36
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C5   C7
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C7A  N3
CONECT      C7A    3 C4A  S1   C7
CONECT      S1     2 C7A  C2
CONECT      C2     3 S1   N3   H2
CONECT      N3     2 C4A  C2
CONECT      C7     3 C6   C7A  O7
CONECT      O7     1 C7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DBT             36
HETNAM     DBT 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE
FORMUL      DBT    C14 H17 N1 O3 S1

RESIDUE   DBU     14
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   CG   HB
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    DBU             14
HETSYN     DBU Z-DEHYDROBUTYRINE
HETNAM     DBU (2Z)-2-AMINOBUT-2-ENOIC ACID
FORMUL      DBU    C4 H7 N1 O2

RESIDUE   DBV     79
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CMA
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C4A    3 NA   C3A  CHA
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    3 CAA HBA1 HBA2
CONECT      OA     1 C1A
CONECT      CHA    3 C4A  C1B HHA1
CONECT      CAA    3 C3A  CBA HAA1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C4B  C1C HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB H2B1
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHB  NC   C2C
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC H2C1
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      OD     1 C4D
CONECT      HNA    1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HHA1    1 CHA
CONECT     HAA1    1 CAA
CONECT      HNB    1 NB
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     H2B1    1 O2B
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     H2C1    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
END   
HET    DBV             79
HETNAM     DBV 15,16-DIHYDROBILIVERDIN
FORMUL      DBV    C33 H36 N4 O6

RESIDUE   DBW     38
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   C12  H6   H6A
CONECT      C7     4 N3   C13  H7   H7A
CONECT      C8     3 N3   C11  H8
CONECT      C9     3 C4   C13  C14
CONECT      C10    4 C5   C15  H10 H10A
CONECT      C11    3 C5   C8   H11
CONECT      C12    3 C6   C15  O16
CONECT      C13    3 C7   C9   C17
CONECT      C14    3 C9   C18  H14
CONECT      C15    3 C10  C12  O19
CONECT      O16    2 C12  C20
CONECT      C17    3 C13  C21  O22
CONECT      C18    3 C14  C21  H18
CONECT      O19    2 C15  C20
CONECT      C20    4 O16  O19  H20 H20A
CONECT      C21    3 C17  C18  O23
CONECT      O22    2 C17 HO22
CONECT      O23    2 C21 HO23
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT     H10A    1 C10
CONECT      H6A    1 C6
CONECT      H7A    1 C7
END   
HET    DBW             38
HETNAM     DBW 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoqu
HETNAM   2 DBW inoline-9,10-diol
FORMUL      DBW    C18 H15 N1 O4

RESIDUE   DBX     18
CONECT      C1     3 S1   C2   C3
CONECT      O1     1 S1
CONECT      S1     4 C1   O1   O2   O3
CONECT      C2     3 C1   O4   C6
CONECT      O2     2 S1   HO2
CONECT      C3     3 C1   C5   H3
CONECT      O3     1 S1
CONECT      C4     3 C5   C6   H4
CONECT      O4     2 C2   HO4
CONECT      C5     3 C3   C4   O5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C2   C4   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H6     1 C6
END   
HET    DBX             18
HETNAM     DBX 2,5-dihydroxybenzenesulfonic acid
FORMUL      DBX    C6 H6 O5 S1

RESIDUE   DBY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   BR1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   BR2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      BR1    1 CE1
CONECT      BR2    1 CE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DBY             24
HETNAM     DBY 3,5 DIBROMOTYROSINE
FORMUL      DBY    C9 H9 Br2 N1 O3

RESIDUE   DBZ     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   CD2  HNG
CONECT      CD2    3 NG   OD2  C1
CONECT      OD2    1 CD2
CONECT      C1     3 CD2  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C      3 CA   O1   O
CONECT      O1     1 C
CONECT      O      2 C    HO
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HNG    1 NG
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO     1 O
END   
HET    DBZ             27
HETNAM     DBZ 3-(BENZOYLAMINO)-L-ALANINE
FORMUL      DBZ    C10 H12 N2 O3

RESIDUE    DC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DC              34
HETNAM     DC  2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DC     C9 H14 N3 O7 P1

RESIDUE   DC0     43
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   N2   H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     4 C3   C5   C6   H7
CONECT      C5     4 C4   H8   H9   H10
CONECT      C6     4 C4   H11  H12  H13
CONECT      N2     3 C2   C7   H14
CONECT      C7     4 N2   C    C9   H15
CONECT      C      3 C7   O    OXT
CONECT      O      1 C
CONECT      C9     4 C7   C10  H16  H17
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  H18
CONECT      C12    3 C10  C14  H19
CONECT      C13    3 C11  C15  H20
CONECT      C14    3 C12  C15  H21
CONECT      C15    3 C13  C14  H22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 N2
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    DC0             43
HETNAM     DC0 N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine
FORMUL      DC0    C15 H24 N2 O2

RESIDUE   DC1     22
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C7   C8
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     3 C4   C6   O2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C7     4 C3  H7C1 H7C2 H7C3
CONECT      C8     4 C3  H8C1 H8C2 H8C3
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    DC1             22
HETSYN     DC1 2,2 DIMETHYL,1,6 CYCLOHEXA DIONE; DIMEDONE
HETNAM     DC1 5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
FORMUL      DC1    C8 H12 O2

RESIDUE   DC2     25
CONECT      O1     1 C2
CONECT      CL1    1 C11
CONECT      C2     3 O1   C4   OXT
CONECT      CL2    1 C12
CONECT      C4     4 C2   N    C9   H4
CONECT      N      3 C4   C6   H2
CONECT      C6     3 N    O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C4   S10  H9   H9A
CONECT      S10    2 C9   C11
CONECT      C11    4 CL1  S10  C12  H11
CONECT      C12    4 CL2  C11  H12 H12A
CONECT      OXT    2 C2  HOXT
CONECT      H4     1 C4
CONECT      H2     1 N
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HOXT    1 OXT
END   
HET    DC2             25
HETNAM     DC2 N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine
FORMUL      DC2    C7 H11 Cl2 N1 O3 S1

RESIDUE   DC3     45
CONECT      FAG    1 CAE
CONECT      CAE    3 FAG  CAF  CAD
CONECT      CAF    3 CAE  CAA  H1
CONECT      CAA    3 CAF  FAH  CAB
CONECT      FAH    1 CAA
CONECT      CAB    3 CAA  FAI  CAC
CONECT      FAI    1 CAB
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAE  CAC  CAJ
CONECT      CAJ    4 CAD  CAK  H3   H4
CONECT      CAK    4 CAJ  NAM  CAL  H5
CONECT      NAM    3 CAK  H6   H7
CONECT      CAL    4 CAK  CAN  H9   H10
CONECT      CAN    4 CAL  NAO  H11  H12
CONECT      NAO    3 CAN  CAP  NAS
CONECT      CAP    3 NAO  CAQ  H13
CONECT      NAS    2 NAO  NAR
CONECT      NAR    2 NAS  CAQ
CONECT      CAQ    3 CAP  NAR  CAT
CONECT      CAT    3 CAQ  CAY  CAU
CONECT      CAY    3 CAT  CAX  H14
CONECT      CAX    3 CAY  CAZ  CAW
CONECT      CAZ    4 CAX  H15  H16  H17
CONECT      CAW    3 CAX  CAV  H18
CONECT      CAV    3 CAW  CAU  H19
CONECT      CAU    3 CAT  CAV  H20
CONECT      H1     1 CAF
CONECT      H2     1 CAC
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 NAM
CONECT      H7     1 NAM
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAU
END   
HET    DC3             45
HETNAM     DC3 (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,
HETNAM   2 DC3 4,5-trifluorophenyl)butan-2-amine
FORMUL      DC3    C19 H19 F3 N4

RESIDUE   DC4     21
CONECT      CAH    3 CAN  CAJ  HAH
CONECT      CAN    3 CAH  CAM  CAL
CONECT      CAM    3 CAN  CAF  CAK
CONECT      CAF    3 CAM  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  CAE  HAB
CONECT      CAE    3 CAB  CAK  HAE
CONECT      CAK    3 CAM  CAE  OAI
CONECT      OAI    2 CAK  CAL
CONECT      CAL    3 CAN  OAI  CAG
CONECT      CAG    3 CAL  CAD  HAG
CONECT      CAD    3 CAG  CAJ  HAD
CONECT      CAJ    3 CAH  CAD  CL1
CONECT      CL1    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
END   
HET    DC4             21
HETNAM     DC4 2-CHLORODIBENZOFURAN
FORMUL      DC4    C12 H7 Cl1 O1

RESIDUE   DC5     22
CONECT      CA1    3 CA6  CA2  CB1
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CL6
CONECT      CL6    1 CB6
CONECT      CL1    1 CB2
CONECT      HA2    1 CA2
CONECT      HA6    1 CA6
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
END   
HET    DC5             22
HETNAM     DC5 2,6-DICHLOROBIPHENYL
FORMUL      DC5    C12 H8 Cl2

RESIDUE   DC7     44
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N1   H2
CONECT      C6     3 N1   C2   H3
CONECT      N1     2 C5   C6
CONECT      C7     4 C8   N    H4   H5
CONECT      C8     3 C7   N2   S
CONECT      N2     2 C8   C9
CONECT      C9     3 N2   C10  C11
CONECT      C10    3 C9   S    H6
CONECT      C11    4 C9   C12  C15  O
CONECT      C12    4 C11  C13  H7   H8
CONECT      N3     3 C13  C14  H9
CONECT      C13    4 C12  N3   H11  H12
CONECT      C14    4 N3   C15  H13  H14
CONECT      C15    4 C11  C14  H15  H16
CONECT      O      2 C11  H17
CONECT      S      2 C8   C10
CONECT      N      3 C7   C    C1
CONECT      C      4 N    H19  H20  H21
CONECT      C1     4 N    C2   H22  H23
CONECT      C2     3 C6   C1   C3
CONECT      C3     3 C4   C2   H24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N3
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 O
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C3
END   
HET    DC7             44
HETNAM     DC7 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-th
HETNAM   2 DC7 iazol-4-yl]piperidin-4-ol
FORMUL      DC7    C16 H22 N4 O1 S1

RESIDUE   DC8     39
CONECT      C4     3 C17  C3   O5
CONECT      C6     4 C8   O5   C19  H6
CONECT      C8     4 C6   C10  C15  H8
CONECT      C10    4 C8   C11 H101 H102
CONECT      C15    4 C8   C17  C14  H15
CONECT      C17    3 C4   C15  C18
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  O23
CONECT      C24    3 C22  C25  H24
CONECT      C1     3 C2   C18  O26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O5     2 C4   C6
CONECT      C11    4 C10  F12  F13  C14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      C14    4 C15  C11 H141 H142
CONECT      C18    3 C17  C1   H18
CONECT      C19    3 C6   C20  C25
CONECT      O23    2 C22 HO23
CONECT      C25    3 C24  C19  H25
CONECT      O26    2 C1  HO26
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT     HO23    1 O23
CONECT      H25    1 C25
CONECT     HO26    1 O26
END   
HET    DC8             39
HETNAM     DC8 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,
HETNAM   2 DC8 4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
FORMUL      DC8    C18 H16 F2 O3

RESIDUE   DCA     83
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  H21  H22  H23
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H23    1 C2P
END   
HET    DCA             83
HETNAM     DCA DESULFO-COENZYME A
FORMUL      DCA    C21 H36 N7 O16 P3

RESIDUE   DCB     58
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  F2A HC2A
CONECT      C3A    4 C2A  C4A  O3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A  O6A H6A1 HCA2
CONECT      O1A    2 C1A  C1
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B HC1B
CONECT      C2B    4 C1B  C3B  O2B HC2B
CONECT      C3B    4 C2B  C4B  O3B HC3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1     3 O1A  C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N6
CONECT      N4     3 C4   O41  O42
CONECT      N6     3 C6   O61  O62
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     HCA2    1 C6A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT     HC1B    1 C1B
CONECT     HC2B    1 C2B
CONECT     HC3B    1 C3B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HO6B    1 O6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
END   
HET    DCB             58
HETSYN     DCB 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE
HETNAM     DCB 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE
FORMUL      DCB    C18 H23 F1 N2 O14

RESIDUE   DCC    119
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      C10    4 C11  CA9 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPA
CONECT      CPA    4 O7   CPB HPA1 HPA2
CONECT      CPB    4 CPA  CP8  CP7  CP9
CONECT      CP8    4 CPB  OP3  CP6  HP8
CONECT      CP7    4 CPB HP71 HP72 HP73
CONECT      CP9    4 CPB HP91 HP92 HP93
CONECT      OP3    2 CP8  HP3
CONECT      CP6    3 CP8  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CA1    3 S    CA2  OA1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      OA1    1 CA1
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 C10  CA8 HA91 HA92
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT      HP8    1 CP8
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP73    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
END   
HET    DCC            119
HETNAM     DCC DODECYL-COA
FORMUL      DCC    C33 H58 N7 O17 P3 S1

RESIDUE   DCD     19
CONECT      C5     4 C3  H5C1 H5C2 H5C3
CONECT      C3     4 C5   N1  H3C1 H3C2
CONECT      N1     3 C3   C1   C2
CONECT      C1     3 N1   S2   S1
CONECT      S2     1 C1
CONECT      S1     2 C1   HS
CONECT      C2     4 N1   C4  H2C1 H2C2
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      HS     1 S1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    DCD             19
HETNAM     DCD DIETHYLCARBAMODITHIOIC ACID
FORMUL      DCD    C5 H11 N1 S2

RESIDUE   DCE      8
CONECT      CL1    1 C1
CONECT      C1     4 CL1  C2   H11  H12
CONECT      C2     4 C1   CL2  H21  H22
CONECT      CL2    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    DCE              8
HETSYN     DCE ETHYLENE DICHLORIDE
HETNAM     DCE 1,2-DICHLOROETHANE
FORMUL      DCE    C2 H4 Cl2

RESIDUE   DCF     35
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C10  C1S
CONECT      C9     3 N1   C10  C8
CONECT      C10    3 N3   C9   N4
CONECT      N4     2 C10  C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C9   C7   O8   H8
CONECT      O8     2 C8   HO8
CONECT      C2S    4 C3S  C1S H2S1 H2S2
CONECT      C3S    4 C2S  O3S  C4S  H3S
CONECT      O3S    2 C3S  HO3
CONECT      O5S    2 C5S  HO5
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C3S  C5S  O4S  H4S
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 N3   C2S  O4S  H1S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT      H3S    1 C3S
CONECT      HO3    1 O3S
CONECT      HO5    1 O5S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H1S    1 C1S
END   
HET    DCF             35
HETNAM     DCF 2'-DEOXYCOFORMYCIN
FORMUL      DCF    C11 H16 N4 O4

RESIDUE   DCG     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DCG             37
HETNAM     DCG 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      DCG    C10 H14 N5 O7 P1

RESIDUE   DCH     63
CONECT      CZ     4 NZ1  NZ2  C11  HZ
CONECT      NZ1    3 CZ  HZ11 HZ12
CONECT      NZ2    3 CZ  HZ21 HZ22
CONECT      C11    3 CZ   C12  C1A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CA1
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C1A  H19
CONECT      C1A    3 C11  C19  H1A
CONECT      CA1    4 C15  CA2 HA11 HA12
CONECT      CA2    4 CA1  CA3  C21  HA2
CONECT      CA3    3 CA2  OA3  OA4
CONECT      OA3    1 CA3
CONECT      OA4    2 CA3  CA5
CONECT      CA5    4 OA4  CA6 HA51 HA52
CONECT      CA6    4 CA5 HA61 HA62 HA63
CONECT      C21    3 CA2  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  OB
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      OB     2 C24  C31
CONECT      C31    4 OB   C32  C35  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C31  C34 H351 H352
CONECT      HZ     1 CZ
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H1A    1 C1A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA63    1 CA6
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    DCH             63
HETNAM     DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHY
HETNAM   2 DCH L ESTER
FORMUL      DCH    C26 H31 N3 O3

RESIDUE   DCI     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  HD1  HD2  HD3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
END   
HET    DCI             19
HETSYN     DCI LEUCINOL
HETNAM     DCI 2-METHYL-BUTYLAMINE
FORMUL      DCI    C5 H13 N1

RESIDUE   DCJ     42
CONECT      O4     1 C7
CONECT      C7     3 O4   O3   C6
CONECT      O3     2 C7   HO3
CONECT      C6     3 C7   C5   N1
CONECT      C5     3 C6   C4   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C1   C3
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H2
CONECT      O1     1 C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   N2
CONECT      N2     3 C4   C8   N3
CONECT      C8     3 N2   C9   H8
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   C9
CONECT      C9     3 C8   N4   C10
CONECT      C10    4 C9   N5  H101 H102
CONECT      N5     4 C10  C13  C14  C11
CONECT      C13    4 N5  H131 H132 H133
CONECT      C14    4 N5  H141 H142 H143
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C11  O5  H121 H122
CONECT      O5     2 C12  HO5
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 O2
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    DCJ             42
HETSYN     DCJ HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE
HETNAM     DCJ N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL
HETNAM   2 DCJ )METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM
FORMUL      DCJ    C14 H18 N5 O5 1+

RESIDUE   DCK     27
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    4 C01  C03  C04  C05
CONECT      C03    4 N02  H03 H03A H03B
CONECT      C04    4 N02  H04 H04A H04B
CONECT      C05    4 N02  C06  H05 H05A
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06 HO07
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09 HO11
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT     H04B    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     HO07    1 O07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HO11    1 O11
END   
HET    DCK             27
HETSYN     DCK D-carnitine
HETNAM     DCK (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminiu
HETNAM   2 DCK m
FORMUL      DCK    C7 H16 N1 O3 1+

RESIDUE   DCL     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    DCL             23
HETSYN     DCL LEUCINOL
HETNAM     DCL 2-AMINO-4-METHYL-PENTAN-1-OL
FORMUL      DCL    C6 H15 N1 O1

RESIDUE   DCM     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    DCM             34
HETNAM     DCM 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DCM    C9 H14 N3 O7 P1

RESIDUE   DCN     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3  CL14
CONECT      C6     3 C1   C5   O17
CONECT      C5     3 C6   C4   O7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C10  C12 CL15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  O7
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O7     2 C5   C8
CONECT     CL14    1 C2
CONECT     CL15    1 C11
CONECT      O17    2 C6   H17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
END   
HET    DCN             24
HETNAM     DCN DICLOSAN
FORMUL      DCN    C12 H8 Cl2 O2

RESIDUE   DCO     17
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   P1   H31  H32
CONECT      P1     4 C3   O3   O4   O5
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      C4     3 C2   CL1  CL2
CONECT      CL1    1 C4
CONECT      CL2    1 C4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    DCO             17
HETNAM     DCO 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID
FORMUL      DCO    C4 H5 Cl2 O5 P1

RESIDUE   DCP     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DCP             44
HETNAM     DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
FORMUL      DCP    C9 H16 N3 O13 P3

RESIDUE   DCQ     53
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C4M
CONECT      C4M    4 O4   H4M H4MA H4MB
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C1     3 C2   C1M  C6
CONECT      C1M    4 C1   H1M H1MA H1MB
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT     H4MB    1 C4M
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     H1MB    1 C1M
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    DCQ             53
HETSYN     DCQ decylubiquinone
HETNAM     DCQ 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-d
HETNAM   2 DCQ ione
FORMUL      DCQ    C19 H30 O4

RESIDUE   DCR     62
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    DCR             62
HETNAM     DCR icosanoic acid
FORMUL      DCR    C20 H40 O2

RESIDUE   DCS     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    DCS             38
HETSYN     DCS D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     DCS D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL
HETNAM   2 DCS METHYL]-N,O-CYCLOSERYLAMIDE
FORMUL      DCS    C11 H16 N3 O7 P1

RESIDUE   DCT     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DCT             43
HETNAM     DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
FORMUL      DCT    C9 H16 N3 O12 P3

RESIDUE   DCU     80
CONECT      C2     4 C3   N23 H21A  H22
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    4 C11  C13  C14  C15
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
CONECT      C15    4 N12 H151 H152 H153
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N36
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  C30
CONECT      N23    3 C2   C22  C24
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C17  C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  N37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C30    3 C22  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C20 H361 H362
CONECT      N37    3 C27 H371 H372
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    DCU             80
HETSYN     DCU DECIDIUM
HETNAM     DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHE
HETNAM   2 DCU NANTHRIDINIUM
FORMUL      DCU    C32 H44 N4 2+

RESIDUE   DCV     34
CONECT      C1     3 N1   O1   C5
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      CL1    1 CAG
CONECT      C2     4 N1   C3   H2   H2A
CONECT      O2     2 N1   HO2
CONECT      CL2    1 CAH
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   PA1  CAC  H4
CONECT      C5     4 C1   H5   H5A  H5B
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      CAC    3 C4   CAD  CAE
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CL1  CAE  CAH
CONECT      CAH    3 CL2  CAF  CAG
CONECT      OP1    2 PA1 HOP1
CONECT      OP2    2 PA1 HOP2
CONECT      OP3    1 PA1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    DCV             34
HETNAM     DCV [(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)pr
HETNAM   2 DCV opyl]phosphonic acid
FORMUL      DCV    C11 H14 Cl2 N1 O5 P1

RESIDUE   DCW     40
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   N2
CONECT      C2     4 N1   C3   C7   H2
CONECT      N2     3 C1   C8   HA
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C7     4 C2   C6  H71C H72C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C8     4 N2   C9   C13  H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C13    4 C8   C12 H131 H132
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    DCW             40
HETNAM     DCW DICYCLOHEXYLUREA
FORMUL      DCW    C13 H24 N2 O1

RESIDUE   DCX     41
CONECT      C3     4 P1   H31  H32  H33
CONECT      O4     1 P1
CONECT      C6     4 C7   C4   H61  H62
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C6   C8   H71  H72
CONECT      C4     4 C6   P1   H41  H42
CONECT      P1     4 C3   O4   C4   C2
CONECT      C2     4 P1   H21  H22  H23
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DCX             41
HETSYN     DCX DIMETHYLDECYLPHOSPHINE OXIDE
HETNAM     DCX DECYL(DIMETHYL)PHOSPHINE OXIDE
FORMUL      DCX    C12 H27 O1 P1

RESIDUE   DCY     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    DCY             14
HETNAM     DCY D-CYSTEINE
FORMUL      DCY    C3 H7 N1 O2 S1

RESIDUE   DCZ     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO51
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO51    1 O5'
END   
HET    DCZ             29
HETNAM     DCZ 2'-DEOXYCYTIDINE
FORMUL      DCZ    C9 H13 N3 O4

RESIDUE   DD0     41
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   O1   C5
CONECT      C3     3 N1   N2   N4
CONECT      C4     3 N2   C5   C7
CONECT      C6     3 C5   O2   N3
CONECT      C8     4 N3   C9   C14  H1
CONECT      C11    4 C10  C12  H2   H3
CONECT      C1     4 O1   H4   H5   H6
CONECT      O1     2 C2   C1
CONECT      N2     2 C3   C4
CONECT      C5     3 C2   C4   C6
CONECT      O2     1 C6
CONECT      N3     3 C6   C8   C7
CONECT      C7     4 C4   N3   H7   H8
CONECT      C9     4 C8   O3   C10  H9
CONECT      O3     2 C9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C8   C13  F1   F2
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      N4     3 C3   H17  H18
CONECT      H1     1 C8
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 O3
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 N4
CONECT      H18    1 N4
END   
HET    DD0             41
HETNAM     DD0 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl
HETNAM   2 DD0 -cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5
HETNAM   3 DD0 -one
FORMUL      DD0    C14 H18 F2 N4 O3

RESIDUE   DD1     52
CONECT      F58    1 C1
CONECT      C1     3 F58  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C13
CONECT      C13    4 C2   N15  H13 H13A
CONECT      N15    3 C13  C21  C17
CONECT      C21    4 N15  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  C28  H19
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 N15  C18  H17 H17A
CONECT      C28    4 C19  O30  H28 H28A
CONECT      O30    2 C28  C32
CONECT      C32    3 O30  C38  C34
CONECT      C38    3 C32  C45  C37
CONECT      C45    3 C38  N54  N46
CONECT      N54    3 C45 HN54 HN5A
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  N56  N48
CONECT      N56    3 C47 HN56 HN5B
CONECT      N48    2 C47  C37
CONECT      C37    3 C38  N48  C36
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C32  C35  H34
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN54    1 N54
CONECT     HN5A    1 N54
CONECT     HN56    1 N56
CONECT     HN5B    1 N56
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    DD1             52
HETNAM     DD1 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazolin
HETNAM   2 DD1 e-2,4-diamine
FORMUL      DD1    C21 H24 F1 N5 O1

RESIDUE   DD2     52
CONECT      C1     3 C2   C6   CL8
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      C9     4 C2   N10  H9   H9A
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C15    4 C14  N10  H15 H15A
CONECT      O17    2 C18  C16
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N27
CONECT      C24    3 C23  N29  N25
CONECT      C26    3 N25  N28  N27
CONECT      CL8    1 C1
CONECT      CL7    1 C6
CONECT      N10    3 C9   C11  C15
CONECT      C13    4 C14  C12  C16  H13
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C16    4 O17  C13  H16 H16A
CONECT      C23    3 C18  C22  C24
CONECT      N29    3 C24 HN29 HN2A
CONECT      N25    2 C24  C26
CONECT      N28    3 C26 HN28 HN2B
CONECT      N27    2 C22  C26
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT     HN28    1 N28
CONECT     HN2B    1 N28
END   
HET    DD2             52
HETNAM     DD2 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinaz
HETNAM   2 DD2 oline-2,4-diamine
FORMUL      DD2    C21 H23 Cl2 N5 O1

RESIDUE   DD3     37
CONECT      C14    3 C12  C15  C19
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C12    4 C14  C13  O11  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  CL2
CONECT      C15    3 C14  C16  H15
CONECT      N3     2 C4   C2
CONECT      C10    3 C5   C9   O11
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 N3   C5   N22
CONECT      C19    3 C14  C18  H19
CONECT      C9     3 C10  C8   H9
CONECT      CL2    1 C16
CONECT      C18    3 C17  C19  H18
CONECT      O11    2 C12  C10
CONECT      C6     3 C7   C5   N1
CONECT      N1     2 C6   C2
CONECT      N22    3 C4  HN22 HN2A
CONECT      C2     3 N3   N1   N21
CONECT      N21    3 C2  HN21 HN2B
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN21    1 N21
CONECT     HN2B    1 N21
END   
HET    DD3             37
HETNAM     DD3 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamin
HETNAM   2 DD3 e
FORMUL      DD3    C16 H15 Cl1 N4 O1

RESIDUE   DD4     33
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   F    C1
CONECT      N1     2 C7   O
CONECT      C7     3 C4   N1   N
CONECT      C8     3 C9   O    N
CONECT      N2     3 C9   C12  H2
CONECT      C9     4 C8   N2   C10  H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  C12  O1   H7
CONECT      C12    4 N2   C11  H8   H9
CONECT      F      1 C6
CONECT      C1     3 C6   C    C2
CONECT      C      4 C1   H10  H11  H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      O      2 N1   C8
CONECT      N      2 C7   C8
CONECT      O1     2 C11  H15
CONECT      H1     1 C5
CONECT      H2     1 N2
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 O1
END   
HET    DD4             33
HETNAM     DD4 (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-
HETNAM   2 DD4 5-yl]pyrrolidin-3-ol
FORMUL      DD4    C13 H14 F1 N3 O2

RESIDUE   DD5     60
CONECT      C10    3 C13  C09  C11
CONECT      C13    3 C10  C22  N01
CONECT      C15    4 C14  C16  O04  H01
CONECT      C17    4 N03  C18  H19  H20
CONECT      C20    4 N03  C19  H26  H25
CONECT      C21    3 C22  N02  H27
CONECT      C22    3 C13  C21  H28
CONECT      C01    4 O01  F01  F02  H02
CONECT      O01    2 C01  C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  O02  C09
CONECT      O02    2 C03  C04
CONECT      C04    4 O02  C05  C08  H03
CONECT      C05    4 C04  C06  H05  H04
CONECT      C06    4 C05  C07  H06  H07
CONECT      C07    4 C06  C08  H09  H08
CONECT      C08    4 C04  C07  H10  H11
CONECT      C09    3 C10  C03  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C02  C11  H14
CONECT      N01    2 C13  N02
CONECT      N02    3 C21  N01  C14
CONECT      C14    4 C15  N02  H16  H15
CONECT      C16    4 C15  N03  H18  H17
CONECT      N03    3 C17  C20  C16
CONECT      C18    4 C17  O03  H22  H21
CONECT      O03    2 C18  C19
CONECT      C19    4 C20  O03  H24  H23
CONECT      F01    1 C01
CONECT      F02    1 C01
CONECT      O04    2 C15  H29
CONECT      H01    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H26    1 C20
CONECT      H25    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H02    1 C01
CONECT      H03    1 C04
CONECT      H05    1 C05
CONECT      H04    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C06
CONECT      H09    1 C07
CONECT      H08    1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H18    1 C16
CONECT      H17    1 C16
CONECT      H22    1 C18
CONECT      H21    1 C18
CONECT      H24    1 C19
CONECT      H23    1 C19
CONECT      H29    1 O04
END   
HET    DD5             60
HETNAM     DD5 (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentylox
HETNAM   2 DD5 y-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
FORMUL      DD5    C22 H29 F2 N3 O4

RESIDUE   DD6     97
CONECT      C      4 C1   H1   H2   H3
CONECT      C1     3 C    C2   C24
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H5   H6   H7
CONECT      C13    3 C11  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    4 C14  C16  C20  O1
CONECT      C16    4 C15  C17  C22  C23
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  C19  O2   H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C2     3 C1   C3   H15
CONECT      C20    4 C15  C19  C21  O1
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C16  H19  H20  H21
CONECT      C23    4 C16  H22  H23  H24
CONECT      C24    3 C1   C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  H27
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  H28  H29  H30
CONECT      C29    2 C27  C30
CONECT      C3     3 C2   C4   H31
CONECT      C30    2 C29  C31
CONECT      C31    3 C30  C32  C36
CONECT      C32    4 C31  C33  C40  C41
CONECT      C33    4 C32  C34  H33  H34
CONECT      C34    4 C33  C35  O4   H35
CONECT      C35    4 C34  C36  H36  H37
CONECT      C36    3 C31  C35  C37
CONECT      C37    4 C36  H39  H40  H41
CONECT      C4     3 C3   C5   H42
CONECT      C40    4 C32  H43  H44  H45
CONECT      C41    4 C32  H46  H47  H48
CONECT      C5     3 C4   C6   H49
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   H50  H51  H52
CONECT      C8     3 C6   C9   H53
CONECT      C9     3 C10  C8   H54
CONECT      O1     2 C15  C20
CONECT      O2     2 C18  H55
CONECT      O4     2 C34  H56
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C3
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C4
CONECT      H43    1 C40
CONECT      H44    1 C40
CONECT      H45    1 C40
CONECT      H46    1 C41
CONECT      H47    1 C41
CONECT      H48    1 C41
CONECT      H49    1 C5
CONECT      H50    1 C7
CONECT      H51    1 C7
CONECT      H52    1 C7
CONECT      H53    1 C8
CONECT      H54    1 C9
CONECT      H55    1 O2
CONECT      H56    1 O4
END   
HET    DD6             97
HETSYN     DD6 Diadinoxanthin
HETNAM     DD6 (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epo
HETNAM   2 DD6 xy-beta,beta-carotene-3,3'-diol
FORMUL      DD6    C40 H54 O3

RESIDUE   DD7     45
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     4 N    C3   H3   H4
CONECT      C7     4 C8   C12  N    H5
CONECT      C8     4 C7   C9   O1   H6
CONECT      C9     4 C8   O    H7   H8
CONECT      C10    4 C11  O    O1   H9
CONECT      C11    4 C10  C12  S    H10
CONECT      C12    4 C7   C11  O2   H11
CONECT      C13    3 C14  S    C18
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      O2     2 C12  H14
CONECT      N      3 C6   C7   H15
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H17
CONECT      C1     3 C2   C    H18
CONECT      C      3 C5   C1   H19
CONECT      O      2 C9   C10
CONECT      O1     2 C8   C10
CONECT      S      2 C11  C13
CONECT      C18    3 C13  C17  H20
CONECT      C17    3 C18  C16  H21
CONECT      C16    3 C15  C17  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 O2
CONECT      H15    1 N
CONECT      H17    1 C2
CONECT      H18    1 C1
CONECT      H19    1 C
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C16
END   
HET    DD7             45
HETNAM     DD7 (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8
HETNAM   2 DD7 -dioxabicyclo[3.2.1]octan-3-ol
FORMUL      DD7    C19 H21 N1 O3 S1

RESIDUE   DD8     47
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 O4   N2   N5
CONECT      O4     1 C3
CONECT      C7     4 C8   C6   H4   H5
CONECT      C8     4 C7   O9   H6   H7
CONECT      C10    4 C11  O9   H8   H9
CONECT      C11    4 C10  C6   H10  H11
CONECT      C12    3 C13  C21  N5
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C13  N15  H12
CONECT      C16    3 C21  N15  C17
CONECT      C19    3 C20  C22  C18
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C12  C16  C20
CONECT      C22    3 C19  C27  C23
CONECT      C24    3 C23  C25  H14
CONECT      N26    2 C27  C25
CONECT      C27    3 C22  N26  H15
CONECT      N2     3 C1   C3   C13
CONECT      N5     3 C3   C12  C6
CONECT      C6     4 C7   C11  N5   H16
CONECT      O9     2 C8   C10
CONECT      N15    2 C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      C23    3 C22  C24  H19
CONECT      C25    3 C24  N26  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C20
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C25
END   
HET    DD8             47
HETNAM     DD8 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]qui
HETNAM   2 DD8 nolin-2-one
FORMUL      DD8    C21 H20 N4 O2

RESIDUE   DD9     29
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    DD9             29
HETNAM     DD9 nonane
FORMUL      DD9    C9 H20

RESIDUE   DDA     22
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DDA             22
HETSYN     DDA beta-D-Olivose; 2,6-dideoxy-beta-D-arabino-hexopyranose
HETSYN   2 DDA ; 2,6-dideoxy-beta-D-glucopyranose; 2,6-dideoxy-beta-D-
HETSYN   3 DDA mannopyranose; 2-deoxy-beta-D-quinovopyranose; 2-deoxy-
HETSYN   4 DDA beta-D-rhamnoopyranose; D-Olivose; Olivose; 2,6-DIDEOXY
HETSYN   5 DDA -BETA-D-GLUCOSE; 2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DDA beta-D-Olivopyranose
FORMUL      DDA    C6 H12 O4

RESIDUE   DDB     25
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      C1     4 O5   O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C3M  C4
CONECT      O3     2 C3   HO3
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    DDB             25
HETSYN     DDB 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE
HETNAM     DDB 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE
FORMUL      DDB    C7 H14 O4

RESIDUE   DDC     30
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O3
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      O2     2 C1   HO2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O3     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    DDC             30
HETSYN     DDC 5,4'-DIDEOXYFLAVANONE
HETNAM     DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE
FORMUL      DDC    C15 H12 O3

RESIDUE   DDD     39
CONECT      O31    2 C3  HO31
CONECT      C3     3 O31  O32  CA4
CONECT      O32    1 C3
CONECT      CA4    4 C3   CB2  N3   HA4
CONECT      CB2    4 CA4  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1 HG21 HG22
CONECT      CD1    3 CG2  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA3  CA2
CONECT      CA3    4 N2   N3  HA31 HA32
CONECT      N3     3 CA4  CA3  CD2
CONECT      CD2    4 N3   SD  HD21 HD22
CONECT      SD     2 CD2  CB1
CONECT      CB1    4 SD   CA2 HB11 HB12
CONECT      CA2    4 N2   CB1  C2   HA2
CONECT      C2     3 CA2  O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   CA1  HN1
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT     HO31    1 O31
CONECT      HA4    1 CA4
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA2    1 CA2
CONECT      HN1    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HO11    1 O11
END   
HET    DDD             39
HETNAM     DDD (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THI
HETNAM   2 DDD A-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID
FORMUL      DDD    C12 H17 N3 O6 S1

RESIDUE   DDE     45
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  CAT
CONECT      NE2    3 CD2  CE1  HE2
CONECT      NAD    3 CBI HAD1 HAD2
CONECT      CBI    3 NAD  OAG  CBW
CONECT      OAG    1 CBI
CONECT      CBW    4 CBI  NCB  CAU  HBW
CONECT      NCB    4 CBW  CAB  CAC  CAA
CONECT      CAB    4 NCB HAB1 HAB2 HAB3
CONECT      CAC    4 NCB HAC1 HAC2 HAC3
CONECT      CAA    4 NCB HAA1 HAA2 HAA3
CONECT      CAU    4 CBW  CAT HAU3 HAU2
CONECT      CAT    4 CE1  CAU HAT2 HAT3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 NE2
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HBW    1 CBW
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAU3    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HXT    1 OXT
END   
HET    DDE             45
HETSYN     DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROP
HETSYN   2 DDE YL)HISTIDINE
HETNAM     DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CAR
HETNAM   2 DDE BAMOYL-PROPYL}-TRIMETHYL-AMMONIUM
FORMUL      DDE    C13 H24 N5 O3 1+

RESIDUE   DDF     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     4 C4A  C6   H51  H52
CONECT      C6     4 C5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14 H101 H102
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DDF             57
HETNAM     DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID
FORMUL      DDF    C21 H25 N5 O6

RESIDUE   DDG     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DDG             36
HETNAM     DDG 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      DDG    C10 H14 N5 O6 P1

RESIDUE   DDH     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA HO2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  OCB  CBB
CONECT      OCB    2 CAB HOCB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  OCC  CBC
CONECT      OCC    1 CAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HOCB    1 OCB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO1D    1 O1D
END   
HET    DDH             77
HETSYN     DDH DIACETYLDEUTEROHEME
HETNAM     DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2
HETNAM   2 DDH ,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON
FORMUL      DDH    C34 H32 Fe1 N4 O6

RESIDUE   DDI     70
CONECT      N      3 C27  HN1  HN2
CONECT      C27    4 N    C28  C26  H27
CONECT      C28    4 C27  O4   C29  H28
CONECT      O4     2 C28  HO4
CONECT      C29    4 C28  O5   C30  H29
CONECT      O5     2 C29  HO5
CONECT      C30    4 C29  C31  O7   H30
CONECT      C31    4 C30  O6  H31A H31B
CONECT      O6     2 C31  HO6
CONECT      O7     2 C30  C26
CONECT      C26    4 C27  O7   O3   H26
CONECT      O3     2 C26  C25
CONECT      C25    4 O3   C24  C9   H25
CONECT      C24    4 C25  C12 H24A H24B
CONECT      C12    4 C24  C11  C13  H12
CONECT      C11    4 C12  C23  C9   H11
CONECT      C23    3 C11  C22  C14
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  C16
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C23  C15  C13
CONECT      C13    3 C12  C14  O2
CONECT      O2     1 C13
CONECT      C9     4 C25  C11  C10  C8
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     3 C9   C7   O1
CONECT      O1     1 C8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO4    1 O4
CONECT      H29    1 C29
CONECT      HO5    1 O5
CONECT      H30    1 C30
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      HO6    1 O6
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    DDI             70
HETNAM     DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTH
HETNAM   2 DDI ALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANO
HETNAM   3 DDI SYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)
HETNAM   4 DDI -(9CI)
FORMUL      DDI    C31 H31 N1 O7

RESIDUE   DDJ     34
CONECT      NAA    3 CAG HNAA HNAB
CONECT      OAB    2 CAK  CAP
CONECT      OAC    2 CAF  CAQ
CONECT      CAD    3 CAK  CAL  HAD
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 OAC  CAE  CAG
CONECT      CAG    3 NAA  CAF  CAJ
CONECT      CAH    3 CAE  CAI  CAL
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAG  CAI  HAJ
CONECT      CAK    3 OAB  CAD  CAM
CONECT      CAL    3 CAD  CAH  CAO
CONECT      CAM    3 CAK  CAN  NAR
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAL  CAN  HAO
CONECT      CAP    4 OAB  HAP HAPA HAPB
CONECT      CAQ    4 OAC  HAQ HAQA HAQB
CONECT      NAR    3 CAM HNAR HNAC
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HNAR    1 NAR
CONECT     HNAC    1 NAR
END   
HET    DDJ             34
HETSYN     DDJ o-Dianisidine
HETNAM     DDJ 3,3'-dimethoxybiphenyl-4,4'-diamine
FORMUL      DDJ    C14 H16 N2 O2

RESIDUE   DDK     29
CONECT      OAB    1 CAK
CONECT      CAK    3 OAB  OAC  CAL
CONECT      OAC    2 CAK  H1
CONECT      CAL    4 CAK  CAF  CAJ  H2
CONECT      CAF    4 CAL  SED  H3   H4
CONECT      SED    2 CAF  H5
CONECT      CAJ    4 CAL  CAI  H6   H7
CONECT      CAI    4 CAJ  CAH  H8   H9
CONECT      CAH    4 CAI  CAG  H10  H11
CONECT      CAG    4 CAH  CAE  H12  H13
CONECT      CAE    4 CAG  NAA  H14  H15
CONECT      NAA    3 CAE  H16  H17
CONECT      H1     1 OAC
CONECT      H2     1 CAL
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 SED
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 NAA
CONECT      H17    1 NAA
END   
HET    DDK             29
HETNAM     DDK (2R)-7-amino-2-(selanylmethyl)heptanoic acid
FORMUL      DDK    C8 H17 N1 O2 Se1

RESIDUE   DDL     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DDL             22
HETSYN     DDL 2,6-DIDEOXY-BETA-D-GALACTOSE; 2,6-DIDEOXY-BETA-D-TALOSE
HETSYN   2 DDL ; 2,6-dideoxy-beta-D-lyxo-hexopyranose; 2-deoxy-beta-D-
HETSYN   3 DDL fucopyranose; 2,6-dideoxy-D-galactose; 2,6-dideoxy-gala
HETSYN   4 DDL ctose
HETNAM     DDL 2,6-dideoxy-beta-D-galactopyranose
FORMUL      DDL    C6 H12 O4

RESIDUE   DDM     24
CONECT      C2     4 C3   C1   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C1     4 C2   N5  HC11 HC12
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   N5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N5     3 C1   C5   HN5
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT      HO6    1 O6
END   
HET    DDM             24
HETSYN     DDM 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL
HETNAM     DDM 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL
FORMUL      DDM    C6 H13 N1 O4

RESIDUE   DDN     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P    H1P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT      H1P    1 OP1
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DDN             35
HETSYN     DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYR
HETSYN   2 DDN IMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN
HETSYN   3 DDN  PHOSPHATE
HETNAM     DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DDN    C9 H15 N2 O8 P1

RESIDUE   DDO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   OZ   HE1  HE2
CONECT      OZ     2 CE   HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HOZ    1 OZ
CONECT      HXT    1 OXT
END   
HET    DDO             23
HETNAM     DDO 6-HYDROXY-D-NORLEUCINE
FORMUL      DDO    C6 H13 N1 O3

RESIDUE   DDP     16
CONECT      C5     3 N7   C4   C6
CONECT      N7     3 C5   H71  H72
CONECT      C4     3 C5   N3   O9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   H61
CONECT      O9     2 C4   H91
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H61    1 O6
CONECT      H91    1 O9
END   
HET    DDP             16
HETNAM     DDP 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE
FORMUL      DDP    C4 H6 N4 O2

RESIDUE   DDQ     41
CONECT      N1     4 O1   CM1  CM2  C1
CONECT      O1     1 N1
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DDQ             41
HETNAM     DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DDQ    C12 H27 N1 O1

RESIDUE   DDR     72
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O52
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O52    2 C21  C52
CONECT      C52    4 O52  C53  C51  H52
CONECT      C53    4 C52  O53 H531 H532
CONECT      O53    2 C53 HO53
CONECT      C51    4 C52  O51 H511 H512
CONECT      O51    2 C51  C1
CONECT      C1     3 O51  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51 H52A
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO53    1 O53
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DDR             72
HETSYN     DDR 1,2-DIDECANOYL-SN-GLYCEROL
HETNAM     DDR (2S)-3-hydroxypropane-1,2-diyl didecanoate
FORMUL      DDR    C23 H44 O5

RESIDUE   DDS     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
END   
HET    DDS             45
HETNAM     DDS 2',3'-dideoxyadenosine triphosphate
FORMUL      DDS    C10 H16 N5 O11 P3

RESIDUE   DDT     78
CONECT      C1     3 C2   C8A  N1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C4A  HC4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   S
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C8A  HC8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      C10    4 N1  H101 H102 H103
CONECT      N1     3 C1   C9   C10
CONECT      C11    4 C12  C13  N   HC11
CONECT      C12    3 C11  OC1  OC2
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18  O
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C14  C18 HC19
CONECT      S      4 C5   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 C11  S    H
CONECT      OC1    1 C12
CONECT      OC2    2 C12  HXT
CONECT      O      2 C17  S'
CONECT      S'     4 O    O1'  O2'  C5'
CONECT      O1'    1 S'
CONECT      O2'    1 S'
CONECT      C1'    3 C2'  C8X  N1'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C4X H4'1
CONECT      C4X    3 C4'  C5'  C8X
CONECT      C5'    3 S'   C4X  C6'
CONECT      C6'    3 C5'  C7' H6'1
CONECT      C7'    3 C6'  C8' H7'1
CONECT      C8'    3 C7'  C8X H8'1
CONECT      C8X    3 C1'  C4X  C8'
CONECT      C9'    4 N1' H9'1 H9'2 H9'3
CONECT      CA'    4 N1'  HB1  HB2  HB3
CONECT      N1'    3 C1'  C9'  CA'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT      H      1 N
CONECT      HXT    1 OC2
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H7'1    1 C7'
CONECT     H8'1    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HB1    1 CA'
CONECT      HB2    1 CA'
CONECT      HB3    1 CA'
END   
HET    DDT             78
HETNAM     DDT N,O-DIDANSYL-L-TYROSINE
FORMUL      DDT    C33 H33 N3 O7 S2

RESIDUE   DDU     27
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DDU             27
HETNAM     DDU 2'-5'DIDEOXYURIDINE
FORMUL      DDU    C9 H12 N2 O4

RESIDUE   DDV     42
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C    H2
CONECT      C6     4 C7   C11  S    H3
CONECT      C7     4 C6   C8   O2   H4
CONECT      C8     4 C7   C9   N    H5
CONECT      C9     4 C8   C10  O1   H6
CONECT      C10    4 C9   O    H7   H8
CONECT      C11    4 C6   O1   O    H9
CONECT      C12    4 C13  N    H10  H11
CONECT      C13    4 C12  C14  C15  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C13  C14  H15  H16
CONECT      O2     2 C7   H17
CONECT      N      3 C8   C12  H18
CONECT      O1     2 C9   C11
CONECT      O      2 C10  C11
CONECT      S      2 C6   C3
CONECT      C3     3 C4   S    C2
CONECT      C2     3 C3   C1   H20
CONECT      C1     3 C2   C    H21
CONECT      C      3 C5   C1   H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 O2
CONECT      H18    1 N
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C
END   
HET    DDV             42
HETNAM     DDV (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenyl
HETNAM   2 DDV sulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
FORMUL      DDV    C16 H21 N1 O3 S1

RESIDUE   DDW     29
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      N1     3 C2   H11  H12
CONECT      C7     4 C6   C10  C8   H14
CONECT      C10    3 C7   O12  O11
CONECT      O12    2 C10  H15
CONECT      O11    1 C10
CONECT      C8     4 C7   S9   H16  H17
CONECT      S9     2 C8   H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 C7
CONECT      H15    1 O12
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 S9
END   
HET    DDW             29
HETNAM     DDW (2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
FORMUL      DDW    C8 H17 N1 O2 S1

RESIDUE   DDX     21
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O1'    2 C1' HO1'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO1'    1 O1'
END   
HET    DDX             21
HETNAM     DDX 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      DDX    C5 H9 O6 P1

RESIDUE   DDY     38
CONECT      C4     3 C5   N4   N3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      C2     3 O2   N1   N3
CONECT      C5     3 C4   C6   H5
CONECT      O2     1 C2
CONECT      O3B    1 PB
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C2   C1'  C6
CONECT      C6     3 C5   N1   H6
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      H5     1 C5
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DDY             38
HETSYN     DDY DDCDP
HETNAM     DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE
FORMUL      DDY    C9 H15 N3 O9 P2

RESIDUE   DDZ     15
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OG1    2 CB   HG1
CONECT      OG2    2 CB   HG2
CONECT      CB     4 CA   OG1  OG2  HB
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
CONECT      HG2    1 OG2
END   
HET    DDZ             15
HETSYN     DDZ 3-HYDROXY-L-SERINE
HETNAM     DDZ 3,3-DIHYDROXY L-ALANINE
FORMUL      DDZ    C3 H7 N1 O4

RESIDUE   DE0     98
CONECT      C10    3 C12  N09  O11
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C26    3 C28  N25  O27
CONECT      C28    4 C26  C29  N34  H11
CONECT      C01    3 C02  C41  H12
CONECT      C02    3 C01  C03  C39
CONECT      C03    4 C02  N04  H13  H14
CONECT      C05    3 C07  N04  O06
CONECT      C07    4 C05  C08  H15  H16
CONECT      C08    4 C07  N09  H17  H18
CONECT      C12    4 C10  C13  N43  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C16    4 C15  N17  H22  H23
CONECT      C18    3 C19  N17  O42
CONECT      C19    4 C20  C18  N25  H24
CONECT      C23    4 C22  N24  H25  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C31  N33  H33  H34
CONECT      C35    3 C37  N34  O36
CONECT      C37    4 C35  C38  H35  H36
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C02  C38  H37
CONECT      C40    3 C38  C41  H38
CONECT      C41    3 C01  C40  H39
CONECT      C44    3 N43  N45  N46
CONECT      N04    3 C03  C05  H40
CONECT      N09    3 C10  C08  H41
CONECT      N17    3 C16  C18  H42
CONECT      N24    3 C23  H43  H44
CONECT      N25    3 C26  C19  H46
CONECT      N33    3 C32  H47  H48
CONECT      N34    3 C28  C35  H50
CONECT      N43    3 C12  C44  H51
CONECT      N45    2 C44  H52
CONECT      N46    3 C44  H53  H54
CONECT      O06    1 C05
CONECT      O11    1 C10
CONECT      O27    1 C26
CONECT      O36    1 C35
CONECT      O42    1 C18
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C28
CONECT      H12    1 C01
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C39
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 N04
CONECT      H41    1 N09
CONECT      H42    1 N17
CONECT      H43    1 N24
CONECT      H44    1 N24
CONECT      H46    1 N25
CONECT      H47    1 N33
CONECT      H48    1 N33
CONECT      H50    1 N34
CONECT      H51    1 N43
CONECT      H52    1 N45
CONECT      H53    1 N46
CONECT      H54    1 N46
END   
HET    DE0             98
HETNAM     DE0 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,1
HETNAM   2 DE0 5,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabic
HETNAM   3 DE0 yclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanid
HETNAM   4 DE0 ine
FORMUL      DE0    C31 H52 N10 O5

RESIDUE   DE1     33
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    DE1             33
HETNAM     DE1 DECAN-1-OL
FORMUL      DE1    C10 H22 O1

RESIDUE   DE2     15
CONECT      O2     1 C2
CONECT      C2     3 O2   C1   C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O5   H6   H7
CONECT      O5     2 C4   H8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 O5
END   
HET    DE2             15
HETNAM     DE2 1-deoxy-L-erythrulose
FORMUL      DE2    C4 H8 O3

RESIDUE   DE3     31
CONECT      CAA    3 CAB  CAC  CAH
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAC    3 CAA  CAF  HAC
CONECT      CAD    3 CAB  CAE  CAG
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAG    4 CAD  HAG HAGA HAGB
CONECT      CAH    3 CAA  NAM  OAN
CONECT      CAI    4 CAK  HAI HAIA  H16
CONECT      CAJ    4 CAL  NAM  HAJ HAJA
CONECT      CAK    4 CAI  NAM  HAK  H17
CONECT      CAL    4 CAJ  HAL HALA HALB
CONECT      NAM    3 CAH  CAJ  CAK
CONECT      OAN    1 CAH
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      H16    1 CAI
CONECT      H17    1 CAK
END   
HET    DE3             31
HETNAM     DE3 N,N-diethyl-3-methylbenzamide
FORMUL      DE3    C12 H17 N1 O1

RESIDUE   DE4     46
CONECT      C1     3 C2   C6   H1
CONECT      C10    3 C11  C9   H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C15  H4
CONECT      C13    4 C14  C17  N12  H5
CONECT      C14    4 C13  N15  H6   H7
CONECT      C15    3 C12  C18  H8
CONECT      C16    4 C17  N15  H9   H10
CONECT      C17    4 C13  C16  H11  H12
CONECT      C18    3 C15  C9   H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H15
CONECT      C7     4 C2   O9   H16  H17
CONECT      C8     4 C9   N15  H18  H19
CONECT      C9     3 C10  C18  C8
CONECT      N12    3 C13  C5   H20
CONECT      N15    3 C14  C16  C8
CONECT      N8     3 C3   O10  O11
CONECT      O10    1 N8
CONECT      O11    2 N8   H21
CONECT      O9     2 C7   H22
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 N12
CONECT      H22    1 O9
CONECT      H21    1 O11
END   
HET    DE4             46
HETNAM     DE4 [2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-[[(3~{R})-
HETNAM   2 DE4 1-(phenylmethyl)pyrrolidin-3-yl]amino]phenyl]methanol
FORMUL      DE4    C18 H22 N3 O3

RESIDUE   DE5     17
CONECT      C4     3 C5   N2   O1
CONECT      C5     4 C4   N3   H1   H2
CONECT      N1     2 C3   C2
CONECT      N2     3 C4   C3   H3
CONECT      C3     3 N1   N2   S1
CONECT      N3     3 C5   H4   H5
CONECT      C2     3 N1   C1   H7
CONECT      C1     3 C2   S1   H8
CONECT      S1     2 C3   C1
CONECT      O1     1 C4
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    DE5             17
HETNAM     DE5 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
FORMUL      DE5    C5 H7 N3 O1 S1

RESIDUE   DE6     98
CONECT      C10    4 C15  C09  N11  H1
CONECT      C15    4 C10  C16  H2   H3
CONECT      C17    4 C16  C18  H4   H5
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C20  C23  N28  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C26    4 C25  N27  H9   H10
CONECT      C01    3 C02  C44  H11
CONECT      C02    3 C01  C03  C42
CONECT      C03    4 C02  N04  H12  H13
CONECT      C05    3 C06  N04  O46
CONECT      C06    4 C05  C07  N08  H14
CONECT      C07    4 C06  H15  H16  H17
CONECT      C09    3 C10  N08  O45
CONECT      C12    3 N11  N13  N14
CONECT      C16    4 C15  C17  H18  H19
CONECT      C18    4 C17  N19  H20  H21
CONECT      C23    4 C22  C24  H22  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C29    3 C31  N28  O30
CONECT      C31    4 C29  C32  N37  H26
CONECT      C32    4 C31  C33  H27  H28
CONECT      C33    4 C32  C34  H29  H30
CONECT      C34    4 C33  C35  H31  H32
CONECT      C35    4 C34  N36  H33  H34
CONECT      C38    3 C40  N37  O39
CONECT      C40    4 C38  C41  H35  H36
CONECT      C41    3 C40  C42  C43
CONECT      C42    3 C02  C41  H37
CONECT      C43    3 C41  C44  H38
CONECT      C44    3 C01  C43  H39
CONECT      N04    3 C03  C05  H40
CONECT      N08    3 C06  C09  H41
CONECT      N11    3 C10  C12  H42
CONECT      N13    3 C12  H43  H44
CONECT      N14    2 C12  H45
CONECT      N19    3 C20  C18  H46
CONECT      N27    3 C26  H47  H48
CONECT      N28    3 C22  C29  H50
CONECT      N36    3 C35  H51  H52
CONECT      N37    3 C31  C38  H54
CONECT      O21    1 C20
CONECT      O30    1 C29
CONECT      O39    1 C38
CONECT      O45    1 C09
CONECT      O46    1 C05
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C42
CONECT      H38    1 C43
CONECT      H39    1 C44
CONECT      H40    1 N04
CONECT      H41    1 N08
CONECT      H42    1 N11
CONECT      H43    1 N13
CONECT      H44    1 N13
CONECT      H45    1 N14
CONECT      H46    1 N19
CONECT      H47    1 N27
CONECT      H48    1 N27
CONECT      H50    1 N28
CONECT      H51    1 N36
CONECT      H52    1 N36
CONECT      H54    1 N37
END   
HET    DE6             98
HETNAM     DE6 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)
HETNAM   2 DE6 -5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,1
HETNAM   3 DE6 6,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-tri
HETNAM   4 DE6 en-8-yl]guanidine
FORMUL      DE6    C31 H52 N10 O5

RESIDUE   DE7     35
CONECT      C1     3 C2   C6   H1
CONECT      C15    4 C16  C20  N12  H2
CONECT      C16    4 C15  C17  H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C18    4 C17  N19  H7   H8
CONECT      C2     3 C1   C3   C7
CONECT      C20    4 C15  N19  H9   H10
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H12
CONECT      C7     4 C2   O9   H13  H14
CONECT      N12    3 C15  C5   H15
CONECT      N19    3 C18  C20  H16
CONECT      N8     3 C3   O10  O11
CONECT      O10    1 N8
CONECT      O11    1 N8
CONECT      O9     2 C7   H18
CONECT      H1     1 C1
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C4
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 N12
CONECT      H16    1 N19
CONECT      H18    1 O9
END   
HET    DE7             35
HETNAM     DE7 (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
FORMUL      DE7    C12 H17 N3 O3

RESIDUE   DE9     68
CONECT      CHA    3 C1A  C4D  H1
CONECT      CHB    3 C4A  C1B  H2
CONECT      CHC    3 C4B  C1C  H3
CONECT      CHD    3 C4C  C1D  H4
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A  H5   H6   H7
CONECT      CAA    4 C2A  CBA  H8   H9
CONECT      CBA    4 CAA  CGA  H10  H11
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H12
CONECT      NB     3 C1B  C4B  H13
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  H14
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B  H15  H16  H17
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  H18
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C  H19  H20  H21
CONECT      ND     3 C1D  C4D  H22
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D  H23  H24  H25
CONECT      CAD    4 C3D  CBD  H26  H27
CONECT      CBD    4 CAD  CGD  H28  H29
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H30
CONECT      O2D    1 CGD
CONECT      H1     1 CHA
CONECT      H2     1 CHB
CONECT      H3     1 CHC
CONECT      H4     1 CHD
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CMA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CBA
CONECT      H11    1 CBA
CONECT      H12    1 O2A
CONECT      H13    1 NB
CONECT      H14    1 C3B
CONECT      H15    1 CMB
CONECT      H16    1 CMB
CONECT      H17    1 CMB
CONECT      H18    1 C3C
CONECT      H19    1 CMC
CONECT      H20    1 CMC
CONECT      H21    1 CMC
CONECT      H22    1 ND
CONECT      H23    1 CMD
CONECT      H24    1 CMD
CONECT      H25    1 CMD
CONECT      H26    1 CAD
CONECT      H27    1 CAD
CONECT      H28    1 CBD
CONECT      H29    1 CBD
CONECT      H30    1 O1D
END   
HET    DE9             68
HETSYN     DE9 deuteroporphyrin IX
HETNAM     DE9 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropan
HETNAM   2 DE9 oic acid
FORMUL      DE9    C30 H30 N4 O4

RESIDUE   DEA     29
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    3 C3'  O    OXT
CONECT      O      1 C4'
CONECT      OXT    2 C4'  HXT
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      HXT    1 OXT
END   
HET    DEA             29
HETNAM     DEA D-ERITADENINE
FORMUL      DEA    C9 H11 N5 O4

RESIDUE   DEB     65
CONECT      C1     3 C2   O16  O17
CONECT      C2     4 C1   C3   C18  H2
CONECT      C3     4 C2   C4   O19  H3
CONECT      C4     4 C3   C5   C20  H4
CONECT      C5     4 C4   C6   O21  H5
CONECT      C6     4 C5   C7   C22  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C23  H8
CONECT      C9     3 C8   C10  O24
CONECT      C10    4 C9   C11  C25  H10
CONECT      C11    4 C10  C12  O26  H11
CONECT      C12    4 C11  C13  C27  H12
CONECT      C13    4 C12  C14  O16  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    2 C1   C13
CONECT      O17    1 C1
CONECT      C18    4 C2  H181 H182 H183
CONECT      O19    2 C3   HO9
CONECT      C20    4 C4  H201 H202 H203
CONECT      O21    2 C5   HO1
CONECT      C22    4 C6  H221 H222 H223
CONECT      C23    4 C8  H231 H232 H233
CONECT      O24    1 C9
CONECT      C25    4 C10 H251 H252 H253
CONECT      O26    2 C11  HO6
CONECT      C27    4 C12 H271 H272 H273
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO9    1 O19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO1    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HO6    1 O26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    DEB             65
HETNAM     DEB 6-DEOXYERYTHRONOLIDE B
FORMUL      DEB    C21 H38 O6

RESIDUE   DEC     32
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O3   O4
CONECT      O3     1 C10
CONECT      O4     2 C10  HO4
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    DEC             32
HETNAM     DEC SEBACIC ACID
FORMUL      DEC    C10 H18 O4

RESIDUE   DED     27
CONECT      O1     2 P4   HO1
CONECT      O2     1 P4
CONECT      O3     2 P4   HO3
CONECT      P4     4 O1   O2   O3   O5
CONECT      O5     2 P4   P8
CONECT      O6     1 P8
CONECT      O7     2 P8   HO7
CONECT      P8     4 O5   O6   O7   O9
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
xxCONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DED             27
HETNAM     DED 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE
FORMUL      DED    C4 H13 N1 O7 P2

RESIDUE   DEE     24
CONECT      O7     1 C6
CONECT      C6     3 O7   O8   C1
CONECT      O8     2 C6   C11
CONECT      C11    4 O8   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C1     3 C6   C4   C5
CONECT      C4     3 C1   C9   N3
CONECT      C9     4 C4   H91  H92  H93
CONECT      C5     3 C1   C10  N2
CONECT      C10    4 C5  H101 H102 H103
CONECT      N2     3 C5   N3   HN2
CONECT      N3     2 C4   N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
END   
HET    DEE             24
HETNAM     DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
FORMUL      DEE    C8 H12 N2 O2

RESIDUE   DEF     95
CONECT      O11    2 FE   N11
CONECT      O12    2 FE   C11
CONECT      O21    2 FE   N21
CONECT      O22    2 FE   C21
CONECT      O31    2 FE   N31
CONECT      O32    2 FE   C31
CONECT      N11    3 O11  C11  C39
CONECT      C11    3 O12  N11  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O13  N12
CONECT      O13    1 C14
CONECT      N12    3 C14  C15 H12N
CONECT      C15    4 N12  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C17    4 C16  C18 H171 H172
CONECT      C19    4 C18  N21 H191 H192
CONECT      N21    3 O21  C19  C21
CONECT      C21    3 O22  N21  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O23  N22
CONECT      O23    1 C24
CONECT      N22    3 C24  C25 H22N
CONECT      C25    4 N22  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N31 H291 H292
CONECT      N31    3 O31  C29  C31
CONECT      C31    3 O32  N31  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C39    4 N11  C40 H391 H392
CONECT      C33    4 C32 H331 H332 H333
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  O45 H44N
CONECT      O45    2 N44  S46
CONECT      S46    4 O45  O47  O48  C49
CONECT      O47    1 S46
CONECT      O48    1 S46
CONECT      C49    4 S46 H491 H492 H493
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H12N    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H22N    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H44N    1 N44
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    DEF             95
HETNAM     DEF DEFEROXAMINE MESYLATE FE(III) COMPLEX
FORMUL      DEF    C27 H49 Fe1 N6 O11 S1

RESIDUE   DEG     36
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C2     4 O2   C3   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1'  C1
CONECT      C1     4 C2   O5   O1   H1
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    DEG             36
HETSYN     DEG BUTYL-A-D-MANNOSE; butyl alpha-D-mannoside; butyl D-man
HETSYN   2 DEG noside; butyl mannoside
HETNAM     DEG butyl alpha-D-mannopyranoside
FORMUL      DEG    C10 H20 O6

RESIDUE   DEH     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C5   O4
CONECT      C5     3 C3   C8   O6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  C1
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C14  C13
CONECT      C14    3 N12  C16  C1
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C25  C18
CONECT      C25    3 C17  C24  H25
CONECT      C24    3 C25  C21  H24
CONECT      C21    3 C24  O22  C19
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      C19    3 C21  O20  C18
CONECT      O20    2 C19 HO20
CONECT      C18    3 C17  C19  C13
CONECT      C1     3 C2   C9   C14
CONECT      C13    3 N12  C18  H13
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      O4     2 C3   HO4
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO20    1 O20
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HO4    1 O4
END   
HET    DEH             42
HETNAM     DEH 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]
HETNAM   2 DEH isoquinolinium
FORMUL      DEH    C19 H18 N1 O4 1+

RESIDUE   DEI     14
CONECT      CAA    4 SAF  HAA HAAA HAAB
CONECT      SAF    2 CAA  CAE
CONECT      CAE    3 SAF  CAH  HAE
CONECT      CAH    3 CAE  CAG  OAD
CONECT      CAG    3 CAH  OAB  OAC
CONECT      OAB    2 CAG HOAB
CONECT      OAC    1 CAG
CONECT      OAD    2 CAH HOAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
CONECT     HOAD    1 OAD
END   
HET    DEI             14
HETNAM     DEI (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid
FORMUL      DEI    C4 H6 O3 S1

RESIDUE   DEJ     76
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  N04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C05    4 C06  C28  N04  H8
CONECT      C06    4 C05  S07  H9   H10
CONECT      C08    4 C09  S07  H11  H12
CONECT      C09    4 C08  C10  N20  H13
CONECT      C10    4 C09  C11  H14  H15
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  N13  H16
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C14  C18  H20
CONECT      C21    3 N20  O22  O23
CONECT      C24    4 C25  C26  C27  O23
CONECT      C25    4 C24  H21  H22  H23
CONECT      C26    4 C24  H24  H25  H26
CONECT      C27    4 C24  H27  H28  H29
CONECT      C28    3 C05  N30  O29
CONECT      C31    4 C32  N30  H30  H31
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H32
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C34  N36  H34
CONECT      C37    3 C32  N36  H35
CONECT      N04    3 C02  C05  H36
CONECT      N13    3 C12  C14  H38
CONECT      N20    3 C09  C21  H39
CONECT      N30    3 C28  C31  H40
CONECT      N36    2 C35  C37
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      O29    1 C28
CONECT      S07    2 C06  C08
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C37
CONECT      H36    1 N04
CONECT      H38    1 N13
CONECT      H39    1 N20
CONECT      H40    1 N30
END   
HET    DEJ             76
HETNAM     DEJ tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(p
HETNAM   2 DEJ ropan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl
HETNAM   3 DEJ ]sulfanyl}propan-2-yl]carbamate
FORMUL      DEJ    C28 H39 N5 O3 S1

RESIDUE   DEL     44
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O1   H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O1     2 C4'  C1
CONECT      O5'    2 C5'  C1'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    DEL             44
HETNAM     DEL 4-DEOXYLACTOSE
FORMUL      DEL    C12 H22 O10

RESIDUE   DEM     37
CONECT      CM     4 O1   O5  HCM1 HCM2
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O1     2 CM   C1
CONECT      O5     2 CM   HO5
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO5    1 O5
END   
HET    DEM             37
HETNAM     DEM DECYLOXY-METHANOL
FORMUL      DEM    C11 H24 O2

RESIDUE   DEN     17
CONECT      C1     4 C2   C8   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    DEN             17
HETNAM     DEN INDENE
FORMUL      DEN    C9 H8

RESIDUE   DEO     60
CONECT      N1     3 C1   C8   C9
CONECT      C1     3 N1   C2   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   C3   O1
CONECT      O1     1 C8
CONECT      O2     1 C1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C28  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O3   C14
CONECT      O3     1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O4
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O4     2 C23  C26
CONECT      C26    4 O4   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C11  O5   O6
CONECT      O5     2 C28  HO5
CONECT      O6     1 C28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO5    1 O5
END   
HET    DEO             60
HETNAM     DEO 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(
HETNAM   2 DEO 4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
FORMUL      DEO    C28 H25 N1 O6

RESIDUE   DEP     19
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C4   O2   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 C1   P
CONECT      O2     2 C3   P
CONECT      O3     1 P
CONECT      P      4 O1   O2   O3   HP1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HP1    1 P
END   
HET    DEP             19
HETNAM     DEP DIETHYL PHOSPHONATE
FORMUL      DEP    C4 H11 O3 P1

RESIDUE   DEQ     74
CONECT      C1     3 C2   C5   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C6   H41
CONECT      C5     3 C1   C6   N1
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   N1   C30
CONECT      N1     3 C5   C9   C28
CONECT      C10    3 C11  C14  C15
CONECT      C11    3 C10  N2   C18
CONECT      N2     3 C11  C12  C19
CONECT      C12    3 N2   C13  C29
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C10  C13  N3
CONECT      C15    3 C10  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C11  C17 H181
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N1   C27 H281 H282
CONECT      C30    4 C9  H301 H302 H303
CONECT      C29    4 C12 H291 H292 H293
CONECT      N4     3 C7  HN41 HN42
CONECT      N3     3 C14 HN31 HN32
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H81    1 C8
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    DEQ             74
HETSYN     DEQ DEQUADIN
HETNAM     DEQ DEQUALINIUM
FORMUL      DEQ    C30 H40 N4 2+

RESIDUE   DER     22
CONECT      OH2    2 C1   HOH
CONECT      C1     3 OH2  OH1  C2
CONECT      OH1    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HP2
CONECT      O3P    2 P    HP3
CONECT      HOH    1 OH2
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HP2    1 O2P
xxCONECT      HP3    1 O3P
END   
HET    DER             22
HETNAM     DER D-4-PHOSPHOERYTHRONIC ACID
FORMUL      DER    C4 H9 O8 P1

RESIDUE   DES     40
CONECT      CP9    4 CP8 HP91 HP92 HP93
CONECT      CP8    4 CP9  CP7 HP81 HP82
CONECT      CP7    3 CP8  CP6  C7
CONECT      CP6    3 CP7  CP1  CP5
CONECT      CP1    3 CP6  CP2  HP1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  OP3  CP4
CONECT      OP3    2 CP3 HOP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP6  CP4  HP5
CONECT      C7     3 CP7  C6   C8
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT      HP1    1 CP1
CONECT      HP2    1 CP2
CONECT     HOP3    1 OP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DES             40
HETNAM     DES DIETHYLSTILBESTROL
FORMUL      DES    C18 H20 O2

RESIDUE   DET     44
CONECT      N      4 O    CM1  CM2  C1
CONECT      O      1 N
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    DET             44
HETNAM     DET UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DET    C13 H29 N1 O1

RESIDUE   DEU     67
CONECT      CMB    4 C3B HMB1 HMB2 HMB3
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      C2A    3 CAA  C3A  C1A
CONECT      C3A    3 CMA  C2A  C4A
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C4A  C1A  CO
CONECT      C1A    3 C2A  NA   CHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 CMB  C2B  C4B
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  CO
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 CMC  C2C  C4C
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  CO
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 CMD  C1D  C3D
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     3 C1D  C4D  CO
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CO     4 NA   NB   NC   ND
CONECT      O2D    2 CGD  H2D
CONECT      O2A    2 CGA  H2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HHB    1 CHB
CONECT      H2B    1 C2B
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT      HHD    1 CHD
CONECT      HHA    1 CHA
CONECT      H2D    1 O2D
CONECT      H2A    1 O2A
END   
HET    DEU             67
HETNAM     DEU CO(III)-(DEUTEROPORPHYRIN IX)
FORMUL      DEU    C30 H28 Co1 N4 O4 5+

RESIDUE   DEV     73
CONECT      C16    3 C17  C15  H1
CONECT      C17    3 C16  C18  H2
CONECT      C19    3 C18  C20  H3
CONECT      C21    3 N23  C13  O22
CONECT      N23    3 C21  C24  H4
CONECT      C24    4 N23  C25  H5   H6
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  N27  H7
CONECT      C01    4 C02  H8   H9   H10
CONECT      C02    4 C01  C03  C04  O05
CONECT      C03    4 C02  H11  H12  H13
CONECT      C04    4 C02  H14  H15  H16
CONECT      C06    3 N08  O05  O07
CONECT      C09    4 C10  C31  N08  H17
CONECT      C10    4 C09  S11  H18  H19
CONECT      C12    4 C13  S11  H20  H21
CONECT      C13    4 C21  C12  N14  H22
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  H23
CONECT      C20    3 C19  C15  H24
CONECT      C28    3 C29  N27  H25
CONECT      C29    3 C28  C30  H26
CONECT      C30    3 C25  C29  H27
CONECT      C31    4 C09  C32  H28  H29
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  C35  H31
CONECT      C35    3 C34  C36  H32
CONECT      C36    3 C35  C37  H33
CONECT      C37    3 C32  C36  H34
CONECT      N08    3 C06  C09  H35
CONECT      N14    3 C13  C15  H36
CONECT      N27    2 C26  C28
CONECT      O05    2 C02  C06
CONECT      O07    1 C06
CONECT      O22    1 C21
CONECT      S11    2 C10  C12
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C19
CONECT      H4     1 N23
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H16    1 C04
CONECT      H17    1 C09
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C18
CONECT      H24    1 C20
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 N08
CONECT      H36    1 N14
END   
HET    DEV             73
HETNAM     DEV tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(py
HETNAM   2 DEV ridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan
HETNAM   3 DEV -2-yl]carbamate
FORMUL      DEV    C29 H36 N4 O3 S1

RESIDUE   DEW     25
CONECT      C4     3 C7   C3   S1
CONECT      C5     4 N1   C3   H1   H2
CONECT      C6     4 C7   N1   H3   H4
CONECT      C7     4 C4   C6   H5   H6
CONECT      C8     3 C9   N1   O1
CONECT      C9     4 C8   N2   H7   H8
CONECT      N1     3 C5   C6   C8
CONECT      N2     3 C9   H9   H10
CONECT      C3     3 C4   C5   C2
CONECT      S1     2 C4   C1
CONECT      C1     3 S1   C2   H12
CONECT      C2     3 C3   C1   H13
CONECT      O1     1 C8
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H12    1 C1
CONECT      H13    1 C2
END   
HET    DEW             25
HETNAM     DEW 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl
HETNAM   2 DEW )ethanone
FORMUL      DEW    C9 H12 N2 O1 S1

RESIDUE   DEX     57
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  F1
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H211 H221
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H511 H521
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H811 H821 H831
CONECT      C19    4 C10 H911 H921 H931
CONECT      C20    3 C17  C21  O4
CONECT      C21    4 C20  O5  H112 H122
CONECT      C22    4 C16 H212 H222 H232
CONECT      F1     1 C9
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     2 C17  H3
CONECT      O4     1 C20
CONECT      O5     2 C21  H5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H211    1 C12
CONECT     H221    1 C12
CONECT      H14    1 C14
CONECT     H511    1 C15
CONECT     H521    1 C15
CONECT      H16    1 C16
CONECT     H811    1 C18
CONECT     H821    1 C18
CONECT     H831    1 C18
CONECT     H911    1 C19
CONECT     H921    1 C19
CONECT     H931    1 C19
CONECT     H112    1 C21
CONECT     H122    1 C21
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H232    1 C22
CONECT      HO2    1 O2
CONECT      H3     1 O3
CONECT      H5     1 O5
END   
HET    DEX             57
HETSYN     DEX 9A-FLUORO-16BETA-METHYLPREDNISOLONE
HETNAM     DEX DEXAMETHASONE
FORMUL      DEX    C22 H29 F1 O5

RESIDUE   DEY     61
CONECT      O32    1 S36
CONECT      S36    4 O32  O31  C9   N26
CONECT      O31    1 S36
CONECT      C9     3 S36  C5   C7
CONECT      C5     3 C9   C8   H5
CONECT      C8     3 C5   O34  C3
CONECT      O34    2 C8   C22
CONECT      C22    4 O34  C17  C16  H22
CONECT      C17    4 C22  H17 H17A H17B
CONECT      C16    3 C22  O30  N28
CONECT      O30    1 C16
CONECT      N28    3 C16 HN28 HN2A
CONECT      C3     3 C8   C2   H3
CONECT      N26    3 S36  C14 HN26
CONECT      C14    3 N26  N24  C12
CONECT      N24    2 C14  C7
CONECT      C7     3 C9   N24  C2
CONECT      C2     3 C3   C7   H2
CONECT      C12    3 C14  C13  C15
CONECT      C13    3 C12  O33  C11
CONECT      O33    2 C13 HO33
CONECT      C15    3 C12  O29  N27
CONECT      O29    1 C15
CONECT      N27    3 C15  C21  N25
CONECT      C21    4 N27  C20  H21 H21A
CONECT      C20    4 C21  C23  H20 H20A
CONECT      C23    4 C20  C19  C18  H23
CONECT      C19    4 C23  H19 H19A H19B
CONECT      C18    4 C23  H18 H18A H18B
CONECT      N25    2 N27  C11
CONECT      C11    3 C13  N25  C10
CONECT      C10    3 C11  C4   S35
CONECT      C4     3 C10  C1   H4
CONECT      S35    2 C10  C6
CONECT      C6     3 S35  C1   H6
CONECT      C1     3 C4   C6   H1
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H3     1 C3
CONECT     HN26    1 N26
CONECT      H2     1 C2
CONECT     HO33    1 O33
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    DEY             61
HETSYN     DEY (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHE
HETSYN   2 DEY N-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BE
HETSYN   3 DEY NZOTHIADI AZIN-7-YL}OXY)PROPANAMIDE
HETNAM     DEY (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophe
HETNAM   2 DEY n-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-
HETNAM   3 DEY benzothia diazin-7-yl}oxy)propanamide
FORMUL      DEY    C23 H25 N5 O6 S2

RESIDUE   DEZ     22
CONECT      OH2    1 C1
CONECT      C1     3 OH2  OH1  C2
CONECT      OH1    2 C1   HH1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HH1    1 OH1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    DEZ             22
HETNAM     DEZ 4-PHOSPHO-D-ERYTHRONATE
FORMUL      DEZ    C4 H9 O8 P1

RESIDUE   DF0     28
CONECT      O      1 C7
CONECT      C7     3 O    O1   C6
CONECT      O1     2 C7   H1
CONECT      C6     4 C7   C4   H2   H3
CONECT      C4     3 C6   C5   C3
CONECT      C5     3 C4   C    H4
CONECT      C      3 C5   F    C1
CONECT      F      1 C
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C    C2   C8
CONECT      C8     3 C1   C13  C9
CONECT      C13    3 C8   C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      H1     1 O1
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C9
END   
HET    DF0             28
HETSYN     DF0 Des-methylflurbiprofen
HETNAM     DF0 (2-fluorobiphenyl-4-yl)acetic acid
FORMUL      DF0    C14 H11 F1 O2

RESIDUE   DF1     46
CONECT      C17    3 C18  C15  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C17  C21  C7
CONECT      C7     3 C15  C6   C8
CONECT      C6     3 C7   C4   C5
CONECT      C4     3 C6   N10  N3
CONECT      N10    3 C4   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C14  O13  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      O13    2 C12  H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C5
CONECT      C5     3 C6   N1   N9
CONECT      N9     3 C5   C8   H9
CONECT      C8     3 C7   N9   C16
CONECT      C16    3 C8   C22  C26
CONECT      C22    3 C16  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 O13
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    DF1             46
HETNAM     DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)A
HETNAM   2 DF1 MINO]PROPAN-2-OL
FORMUL      DF1    C21 H20 N4 O1

RESIDUE   DF2     47
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  N90  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C26    4 O27  C23 H261 H262
CONECT      C6     3 N1   C5   N90
CONECT      C5     3 C6   C4   C1
CONECT      O27    2 C26  H27
CONECT      N9     3 C4   C8   HN1
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N90    3 C10  C6   H90
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C26  C8   O24  H23
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
CONECT      H90    1 N90
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
CONECT      HN1    1 N9
END   
HET    DF2             47
HETNAM     DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D
HETNAM   2 DF2 ]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
FORMUL      DF2    C21 H20 N4 O2

RESIDUE   DF3     63
CONECT      OAA    1 CBB
CONECT      OAB    1 CBC
CONECT      FAC    1 CBM
CONECT      FAD    1 CBM
CONECT      FAE    1 CBM
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAH  CAM  HAG
CONECT      CAH    3 CAG  CAN  HAH
CONECT      CAI    3 CAF  CBE  HAI
CONECT      CAJ    3 CAF  CBF  HAJ
CONECT      CAK    3 CAL  CBD  HAK
CONECT      CAL    3 CAK  CBG  HAL
CONECT      CAM    3 CAG  CBJ  HAM
CONECT      CAN    3 CAH  CBK  HAN
CONECT      CAO    3 CBD  CBH  HAO
CONECT      CAP    3 CBE  CBF  HAP
CONECT      CAQ    3 CBI  NBL  HAQ
CONECT      CAR    4 CAU  NAW  HAR HARA
CONECT      CAS    4 CAT  OAY  HAS HASA
CONECT      CAT    4 CAS  OAZ  HAT HATA
CONECT      CAU    4 CAR  NBL  HAU HAUA
CONECT      CAV    4 SBA  CBB  HAV HAVA
CONECT      NAW    3 CAR  CBC HNAW
CONECT      NAX    3 CBB  CBD HNAX
CONECT      OAY    2 CAS  CBG
CONECT      OAZ    2 CAT  CBH
CONECT      SBA    2 CAV  CBI
CONECT      CBB    3 OAA  CAV  NAX
CONECT      CBC    3 OAB  NAW  CBE
CONECT      CBD    3 CAK  CAO  NAX
CONECT      CBE    3 CAI  CAP  CBC
CONECT      CBF    3 CAJ  CAP  CBM
CONECT      CBG    3 CAL  OAY  CBH
CONECT      CBH    3 CAO  OAZ  CBG
CONECT      CBI    3 CAQ  SBA  CBJ
CONECT      CBJ    3 CAM  CBI  CBK
CONECT      CBK    3 CAN  CBJ  NBL
CONECT      NBL    3 CAQ  CAU  CBK
CONECT      CBM    4 FAC  FAD  FAE  CBF
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
END   
HET    DF3             63
HETNAM     DF3 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-o
HETNAM   2 DF3 xoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluorometh
HETNAM   3 DF3 yl)benzamide
FORMUL      DF3    C28 H24 F3 N3 O4 S1

RESIDUE   DF4     37
CONECT      C7     4 C6   C8   O7   H1
CONECT      C5     4 C4   C6   N5   H2
CONECT      C2     3 C1   C3   O6
CONECT      C1     3 C2   O1A  O1B
CONECT      C3     4 C2   C4   F1   H4
CONECT      C4     4 C5   C3   O4   H5
CONECT      C6     4 C7   C5   O6   H6
CONECT      O1A    1 C1
CONECT      O1B    1 C1
CONECT      O4     2 C4   H8
CONECT      F1     1 C3
CONECT      O6     2 C2   C6
CONECT      C8     4 C7   C9   O8   H9
CONECT      C9     4 C8   O9   H10  H11
CONECT      O9     2 C9   H12
CONECT      O8     2 C8   H13
CONECT      O7     2 C7   H14
CONECT      N5     3 C5   C10  H15
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H16  H17  H18
CONECT      H1     1 C7
CONECT      H2     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H8     1 O4
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 O9
CONECT      H13    1 O8
CONECT      H14    1 O7
CONECT      H15    1 N5
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
END   
HET    DF4             37
HETNAM     DF4 (3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R
HETNAM   2 DF4 ,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium
HETNAM   3 DF4 -2-carboxylate
FORMUL      DF4    C11 H16 F1 N1 O8

RESIDUE   DF5     39
CONECT      O2     1 S
CONECT      S      4 O2   O1   N1   C2
CONECT      O1     1 S
CONECT      N1     3 S    H1   H2
CONECT      C2     3 S    C1   C3
CONECT      C1     3 C2   C    H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C    C6
CONECT      C      3 C1   C5   H6
CONECT      C6     3 C5   O    N
CONECT      O      1 C6
CONECT      N      3 C6   C10  C7
CONECT      C10    3 N    C15  C11
CONECT      C15    3 C10  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  O3   C12
CONECT      O3     2 C13  C16
CONECT      C16    4 O3   H9   H10  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  C9
CONECT      C9     3 C11  C8   H13
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 N    C8   H15
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C7
END   
HET    DF5             39
HETNAM     DF5 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
FORMUL      DF5    C17 H15 N2 O4 S1 1+

RESIDUE   DF6     57
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   C30
CONECT      C7     3 C8   N6   H2
CONECT      C8     3 C7   C9   H3
CONECT      C13    3 C14  C12  H4
CONECT      C21    4 C22  C19  H5   H6
CONECT      C22    3 C21  C27  C23
CONECT      C24    3 C25  C23  H7
CONECT      C26    3 C27  C25  H8
CONECT      C28    3 C14  C29  H9
CONECT      O20    1 C19
CONECT      C19    3 C21  O20  N18
CONECT      C27    3 C22  C26  H10
CONECT      C25    3 C24  C26  H11
CONECT      C23    3 C22  C24  H12
CONECT      N18    3 C19  C16  H13
CONECT      C16    3 N18  S17  N15
CONECT      S17    1 C16
CONECT      N15    3 C16  C14  H14
CONECT      C14    3 C13  C28  N15
CONECT      C12    3 C13  C11  H15
CONECT      C29    3 C28  C11  H16
CONECT      C11    3 C12  C29  O10
CONECT      O10    2 C11  C9
CONECT      C9     3 C8   O10  C30
CONECT      N6     2 C5   C7
CONECT      C30    3 C5   C9   C31
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  O33  C3
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  H18  H19  H20
CONECT      C3     3 C4   C32  O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H21  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C25
CONECT      H12    1 C23
CONECT      H13    1 N18
CONECT      H14    1 N15
CONECT      H15    1 C12
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
END   
HET    DF6             57
HETNAM     DF6 N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamoth
HETNAM   2 DF6 ioyl)-2-phenylacetamide
FORMUL      DF6    C26 H23 N3 O4 S1

RESIDUE   DF7     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H3
CONECT      C21    3 C20  C16  H4
CONECT      C14    4 C15  C13  H5   H6
CONECT      O9     2 C7   H7
CONECT      O10    1 N8
CONECT      O11    2 N8   H24
CONECT      C19    3 C20  C18  H8
CONECT      C20    3 C21  C19  H9
CONECT      C16    3 C21  C12  C9
CONECT      C17    4 C13  N16  H10  H11
CONECT      C18    3 C19  C12  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      C12    3 C16  C18  N11
CONECT      C10    3 C9   N11  H15
CONECT      C7     4 C2   O9   H16  H17
CONECT      C8     4 C9   N16  H18  H19
CONECT      C9     3 C16  C10  C8
CONECT      C13    4 C14  C17  N12  H20
CONECT      N11    3 C12  C10  H21
CONECT      N12    3 C5   C13  H22
CONECT      N16    3 C17  C15  C8
CONECT      N8     3 C3   O10  O11
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C21
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 O9
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C10
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C13
CONECT      H21    1 N11
CONECT      H22    1 N12
CONECT      H24    1 O11
END   
HET    DF7             50
HETNAM     DF7 [4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-3-yl]
HETNAM   2 DF7 amino]-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]
HETNAM   3 DF7 methanol
FORMUL      DF7    C20 H23 N4 O3

RESIDUE   DF8     36
CONECT      O3     2 C9   H1
CONECT      C4     3 C1   N5   N6
CONECT      C5     4 C9   O    N6   H2
CONECT      C6     4 C7   C8   O    H3
CONECT      N1     3 N    C    H4
CONECT      C7     4 C6   O1   H5   H6
CONECT      C8     4 C6   C9   O2   H7
CONECT      N2     2 C    C1
CONECT      C9     4 O3   C5   C8   H8
CONECT      N3     3 C2   H9   H10
CONECT      N4     2 C2   C3
CONECT      N      3 N1   H11  H12
CONECT      C      3 N1   N2   N6
CONECT      O      2 C5   C6
CONECT      C1     3 C4   N2   C2
CONECT      C2     3 N3   N4   C1
CONECT      C3     3 N4   N5   H13
CONECT      N5     2 C4   C3
CONECT      N6     3 C4   C5   C
CONECT      O1     2 C7   H14
CONECT      O2     2 C8   H15
CONECT      H1     1 O3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H13    1 C3
CONECT      H14    1 O1
CONECT      H15    1 O2
END   
HET    DF8             36
HETSYN     DF8 NEOMYCIN A; NEAMINE
HETNAM     DF8 (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-
HETNAM   2 DF8 9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
FORMUL      DF8    C10 H15 N7 O4

RESIDUE   DF9     49
CONECT      N6     3 C6   HN6 HN6A
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      N1'    3 C10  C2'  C1'
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 N1'  C4'  H1' H1'A
CONECT      C4'    4 C3'  C1'  C5'  H4'
CONECT      C5'    4 C4'  S6'  H5' H5'A
CONECT      S6'    2 C5'  C7'
CONECT      C7'    4 S6'  C21  H7' H7'A
CONECT      C21    3 C7'  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    DF9             49
HETNAM     DF9 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 DF9 hyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
FORMUL      DF9    C19 H23 N5 O1 S1

RESIDUE   DFA     28
CONECT      C8     3 O11  C11  O1'
CONECT      O11    1 C8
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C16  C12  C11
CONECT      C16    3 C10  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C10  C13  H12
CONECT      C11    4 C8   C3   C10  H11
CONECT      O1'    2 C8   H1'
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1'    1 O1'
END   
HET    DFA             28
HETNAM     DFA DIPHENYLACETIC ACID
FORMUL      DFA    C14 H12 O2

RESIDUE   DFB     16
CONECT      O1     2 C7   HO1
CONECT      C7     4 O1   C1  HC71 HC72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C2   C4   F3
CONECT      F3     1 C3
CONECT      HO1    1 O1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    DFB             16
HETNAM     DFB 2,3-DIFLUOROBENZYL ALCOHOL
FORMUL      DFB    C7 H6 F2 O1

RESIDUE   DFC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DFC             34
HETNAM     DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
FORMUL      DFC    C9 H14 N3 O7 P1

RESIDUE   DFD     35
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   O2   H21  H22
CONECT      O2     2 C2   C1
CONECT      C1     3 O2   O1   H1
CONECT      O1     1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
END   
HET    DFD             35
HETNAM     DFD DECYL FORMATE
FORMUL      DFD    C11 H22 O2

RESIDUE   DFE     15
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  FAB  FAC  OAH
CONECT      FAB    1 CAI
CONECT      FAC    1 CAI
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAJ HAG1 HAG2
CONECT      CAJ    4 CAG  FAE  FAF  FAD
CONECT      FAE    1 CAJ
CONECT      FAF    1 CAJ
CONECT      FAD    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    DFE             15
HETNAM     DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE
FORMUL      DFE    C4 H5 F5 O1

RESIDUE   DFF     35
CONECT      CZ     3 C7   CE1  CE2
CONECT      C7     3 CZ   O1   C4
CONECT      C5     3 C4   C6   H1
CONECT      CD1    3 CE1  CG   H2
CONECT      CE1    3 CZ   CD1  H3
CONECT      C2     3 C1   C3   H5
CONECT      C1     3 C2   C6   H6
CONECT      O1     1 C7
CONECT      O      1 C
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C7   C5   C3
CONECT      N      3 CA   H9   H4
CONECT      C6     3 C5   C1   H10
CONECT      CG     3 CD1  CD2  CB
CONECT      CD2    3 CG   CE2  H13
CONECT      CE2    3 CZ   CD2  H14
CONECT      CB     4 CG   CA   H15  H16
CONECT      CA     4 N    CB   C    H17
CONECT      C      3 O    CA   OXT
CONECT      H1     1 C5
CONECT      H2     1 CD1
CONECT      H3     1 CE1
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H8     1 C3
CONECT      H9     1 N
CONECT      H10    1 C6
CONECT      H13    1 CD2
CONECT      H14    1 CE2
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H4     1 N
END   
HET    DFF             35
HETNAM     DFF 4-benzoyl-D-phenylalanine
FORMUL      DFF    C16 H15 N1 O3

RESIDUE   DFG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DFG             37
HETNAM     DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
FORMUL      DFG    C10 H14 N5 O7 P1

RESIDUE   DFH     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   O15  C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      O15    2 C7   H9
CONECT      C14    4 C7   H10  H11  H12
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 O15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C12
END   
HET    DFH             29
HETNAM     DFH 1,1-diphenylethanol
FORMUL      DFH    C14 H14 O1

RESIDUE   DFI     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DFI             29
HETNAM     DFI 2,2-DIFLUOROSTATINE
FORMUL      DFI    C8 H15 F2 N1 O3

RESIDUE   DFJ     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C2   P12  F13  F14
CONECT      P12    4 C11  O15  O16  O17
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      O15    2 P12  H15
CONECT      O16    2 P12  H16
CONECT      O17    1 P12
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    3 C20  O24  N25
CONECT      O24    1 C21
CONECT      N25    3 C21  C26  H25
CONECT      C26    4 N25  C27  C7   H26
CONECT      C27    3 C26  O30  N31
CONECT      O30    1 C27
CONECT      N31    3 C27  C32  H31
CONECT      C32    4 N31  C33  C35  H32
CONECT      C33    3 C32  O34  N40
CONECT      O34    1 C33
CONECT      C35    4 C32  C37 H351 H352
CONECT      C37    3 C35  C56  C60
CONECT      N40    3 C33 H401 H402
CONECT      C43    3 C46  C50  C7
CONECT      C46    3 C43  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C43  C49  H50
CONECT      C56    3 C37  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  C65
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C37  C59  H60
CONECT      C65    4 C58  F66  F67  P68
CONECT      F66    1 C65
CONECT      F67    1 C65
CONECT      P68    4 C65  O69  O70  O71
CONECT      O69    1 P68
CONECT      O70    2 P68  H70
CONECT      O71    2 P68  H71
CONECT      C7     4 C26  C43 H7C1 H7C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT      H60    1 C60
xxCONECT      H70    1 O70
xxCONECT      H71    1 O71
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    DFJ             75
HETNAM     DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENY
HETNAM   2 DFJ LALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMI
HETNAM   3 DFJ DE
FORMUL      DFJ    C28 H29 F4 N3 O9 P2

RESIDUE   DFK     64
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      N2     3 C1   CA2  CD3
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3 HG21 HG22
CONECT      CD3    4 N2   CG2 HD31 HD32
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     4 CA3  O3   CH2  H3
CONECT      O3     2 C3   HO3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD4 HG31 HG32
CONECT      CD4    4 CG3  NE  HD41 HD42
CONECT      NE     3 CD4  CZ3  HNE
CONECT      CZ3    3 NE   NH1  NH2
CONECT      NH1    2 CZ3 HNH1
CONECT      NH2    3 CZ3 HN21 HN22
CONECT      CH2    4 C3  HH21 HH22 HH23
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    DFK             64
HETSYN     DFK D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE
HETNAM     DFK D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO
HETNAM   2 DFK }-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE
FORMUL      DFK    C21 H34 N6 O3

RESIDUE   DFL     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     1 C7
CONECT      O4     2 C13  HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO4    1 O4
END   
HET    DFL             30
HETSYN     DFL 4'-HYDROXYFLAVANONE
HETNAM     DFL 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
FORMUL      DFL    C15 H12 O3

RESIDUE   DFM     57
CONECT      C1     4 C11  F66  F67  P68
CONECT      O6     2 P68  HO6
CONECT      O7     2 P68  HO7
CONECT      O9     1 P68
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    4 C67 H711 H712 H713
CONECT      F66    1 C1
CONECT      F67    1 C1
CONECT      P68    4 C1   O6   O7   O9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
END   
HET    DFM             57
HETSYN     DFM DIFLUOROMETHYLPHOSPHONIC ACID ANALOG
HETNAM     DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L
HETNAM   2 DFM -PHENYLALANINAMIDE
FORMUL      DFM    C21 H24 F2 N3 O6 P1

RESIDUE   DFN     50
CONECT      C28    4 N22 H281 H282 H283
CONECT      N22    3 C28  C48  C21
CONECT      C48    3 N22  C19  H48
CONECT      C21    3 N22  C24  C20
CONECT      C24    3 C21  C31  H24
CONECT      C31    3 C24  C29  H31
CONECT      C29    3 C31  F39  C23
CONECT      F39    1 C29
CONECT      C20    3 C21  C23  C19
CONECT      C23    3 C29  C20  H23
CONECT      C19    3 C48  C20  C01
CONECT      C01    3 C19  C02  C05
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  O06  N04
CONECT      O06    1 C03
CONECT      N04    3 C03  C05  H04
CONECT      C05    3 C01  N04  O07
CONECT      O07    1 C05
CONECT      C08    3 C02  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  N15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  H13
CONECT      N15    3 C10  C26  H15
CONECT      C26    4 N15  C34 H261 H262
CONECT      C34    4 C26  O41  C40  H34
CONECT      O41    2 C34  H41
CONECT      C40    4 C34  O45 H401 H402
CONECT      O45    2 C40  H45
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H48    1 C48
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H04    1 N04
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H34    1 C34
CONECT      H41    1 O41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H45    1 O45
END   
HET    DFN             50
HETNAM     DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-
HETNAM   2 DFN METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
FORMUL      DFN    C22 H20 F1 N3 O4

RESIDUE   DFO     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    DFO             30
HETNAM     DFO 2,2-DIFLUORO-3-HYDROSTATINE
FORMUL      DFO    C8 H15 F2 N1 O4

RESIDUE   DFP     25
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C1'    4 C2'  C3'  O2P  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      P      4 O1P  O2P  O3P  HP1
CONECT      O1P    2 C1   P
CONECT      O2P    2 C1'  P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HP1    1 P
END   
HET    DFP             25
HETNAM     DFP DIISOPROPYL PHOSPHONATE
FORMUL      DFP    C6 H15 O3 P1

RESIDUE   DFQ     45
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C4   HN2
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C17  H11
CONECT      C12    3 C8   N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 C10  N13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  O18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 C19  C22  C28
CONECT      C22    3 C21 CL23  C24
CONECT     CL23    1 C22
CONECT      C24    3 C22  F25  C26
CONECT      F25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C21  C27 CL29
CONECT     CL29    1 C28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    DFQ             45
HETSYN     DFQ (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]
HETSYN   2 DFQ -quinolin-3-yl}-n-methyl-acrylamide
HETNAM     DFQ (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]q
HETNAM   2 DFQ uinolin-3-yl}-N-methylprop-2-enamide
FORMUL      DFQ    C21 H17 Cl2 F1 N2 O2

RESIDUE   DFR     26
CONECT      C5     4 C4   C6   O5   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   C7   H3
CONECT      C2     4 C3   C1   O5   O2
CONECT      C1     4 C2   O1   H11  H12
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 C3   H71  H72  H73
CONECT      O5     2 C5   C2
CONECT      O4     2 C4   HO4
CONECT      O2     2 C2   HO2
CONECT      O1     2 C1   HO1
CONECT      O6     2 C6   HO6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO4    1 O4
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      HO6    1 O6
END   
HET    DFR             26
HETSYN     DFR 3-DEOXY-3-METHYL-D-FRUCTOSE; 3-deoxy-3-methyl-beta-D-fr
HETSYN   2 DFR uctose; 3-deoxy-3-methyl-fructose
HETNAM     DFR 3-deoxy-3-methyl-beta-D-fructofuranose
FORMUL      DFR    C7 H14 O5

RESIDUE   DFS     42
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H2
CONECT      N7     3 C1   C8   H3
CONECT      C8     3 N7   N9   H4
CONECT      N9     2 C2   C8
CONECT      N10    3 C5   C11  H6
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  F20
CONECT      C15    3 C14  C16  N21
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C12  C17  F19
CONECT      F19    1 C18
CONECT      F20    1 C14
CONECT      N21    3 C15  S22  H9
CONECT      S22    4 N21  C23  O26  O27
CONECT      C23    4 S22  C24  H10  H11
CONECT      C24    4 C23  C25  H12  H13
CONECT      C25    4 C24  H14  H15  H16
CONECT      O26    1 S22
CONECT      O27    1 S22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N7
CONECT      H4     1 C8
CONECT      H6     1 N10
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 N21
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
END   
HET    DFS             42
HETNAM     DFS 2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(prop
HETNAM   2 DFS ylsulfonyl)amino]benzamide
FORMUL      DFS    C16 H15 F2 N5 O3 S1

RESIDUE   DFT     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  C1   H1'
CONECT      C2     3 C3   F2   C1
CONECT      C4     3 C5   F4   C3
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 C5   C1   H6
CONECT      F4     1 C4
CONECT      C3     3 C2   C4   H3
CONECT      F2     1 C2
CONECT      C1     3 C1'  C2   C6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H3     1 C3
END   
HET    DFT             36
HETNAM     DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-
HETNAM   2 DFT 5'MONOPHOSPHATE
FORMUL      DFT    C12 H15 F2 O6 P1

RESIDUE   DFU     23
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HN5    1 N5
END   
HET    DFU             23
HETSYN     DFU DEOXYFUCONOJIRIMYCIN
HETNAM     DFU (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL
FORMUL      DFU    C6 H13 N1 O3

RESIDUE   DFV     31
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     1 C7
CONECT      O3     2 C1   HO3
CONECT      O4     2 C13  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DFV             31
HETSYN     DFV 5-DEOXYFLAVANONE
HETNAM     DFV 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
FORMUL      DFV    C15 H12 O4

RESIDUE   DFW     41
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    3 C8   O24  O3
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    1 C23
CONECT      O3     2 C23  H3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H3     1 O3
END   
HET    DFW             41
HETNAM     DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
FORMUL      DFW    C20 H15 N3 O3

RESIDUE   DFX     18
CONECT      C1     4 C2   O5   H1   H12
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      F2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DFX             18
HETSYN     DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE
HETNAM     DFX 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol
FORMUL      DFX    C5 H9 F1 O3

RESIDUE   DFY     45
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   CAA
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      CAA    4 N9  HAA1 HAA2 HAA3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    DFY             45
HETNAM     DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
FORMUL      DFY    C21 H19 N3 O2

RESIDUE   DFZ     43
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  N90  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   N90
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N90    3 C10  C6   H90
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H90    1 N90
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
END   
HET    DFZ             43
HETNAM     DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      DFZ    C20 H18 N4 O1

RESIDUE    DG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DG              37
HETNAM     DG  2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DG     C10 H14 N5 O7 P1

RESIDUE   DG0     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C4'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5' O61' O62'
CONECT     O61'    2 C6' H61'
CONECT     O62'    1 C6'
CONECT      O5'    2 C1'  C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HO61    1 O61
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H61'    1O61'
END   
HET    DG0             43
HETSYN     DG0 DIGALACTURONIC ACID
HETNAM     DG0 4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranur
HETNAM   2 DG0 onic acid
FORMUL      DG0    C12 H18 O13

RESIDUE   DG1     89
CONECT      CAT    3 CAR  CBN  HAT
CONECT      CAR    3 CAT  NAZ  HAR
CONECT      NAZ    2 CAR  CAS
CONECT      CAS    3 NAZ  CAU  HAS
CONECT      CAU    3 CAS  CBN  HAU
CONECT      CBN    3 CAT  CAU  CBK
CONECT      CBK    3 CBN  OAD  CBT
CONECT      OAD    1 CBK
CONECT      CBT    4 CBK  CBL  CAO  HBT
CONECT      CBL    3 CBT  CAQ  CBJ
CONECT      CAQ    3 CBL  NBZ  HAQ
CONECT      CBJ    3 CBL  OAC  NAA
CONECT      OAC    1 CBJ
CONECT      NAA    3 CBJ HAA1 HAA2
CONECT      CAO    3 CBT  CAP  HAO
CONECT      CAP    3 CAO  NBZ  HAP
CONECT      NBZ    3 CAQ  CAP  C1'
CONECT      C1'    4 NBZ  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAM  OAF  OBI
CONECT      OAM    2 PCC HOAM
CONECT      OAF    1 PCC
CONECT      OBI    2 PCC  PCD
CONECT      PCD    4 OBI  OAN  OAG  OBE
CONECT      OAN    2 PCD HOAN
CONECT      OAG    1 PCD
CONECT      OBE    2 PCD  CAY
CONECT      CAY    4 OBE  CBV HAY1 HAY2
CONECT      CBV    4 CAY  OBG  CBS  HBV
CONECT      OBG    2 CBV  CBY
CONECT      CBS    4 CBV  OAJ  CBW  HBS
CONECT      OAJ    2 CBS HOAJ
CONECT      CBW    4 CBS  OBH  CBY  HBW
CONECT      OBH    2 CBW  PCB
CONECT      PCB    4 OBH  OAK  OAL  OAE
CONECT      OAK    2 PCB HOAK
CONECT      OAL    2 PCB HOAL
CONECT      OAE    1 PCB
CONECT      CBY    4 OBG  CBW  N9   HBY
CONECT      N9     3 CBY  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HBT    1 CBT
CONECT      HAQ    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOAM    1 OAM
xxCONECT     HOAN    1 OAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT     HOAJ    1 OAJ
CONECT      HBW    1 CBW
xxCONECT     HOAK    1 OAK
xxCONECT     HOAL    1 OAL
CONECT      HBY    1 CBY
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    DG1             89
HETSYN     DG1 {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOY
HETSYN   2 DG1 LPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}ME
HETSYN   3 DG1 THYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY
HETSYN   4 DG1 -4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN
HETSYN   5 DG1  DIPHOSPHATE
HETNAM     DG1 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT
HETNAM   2 DG1 IDE
FORMUL      DG1    C27 H33 N8 O18 P3

RESIDUE   DG2     23
CONECT      C3     4 C4   O2   C7   H1
CONECT      C4     4 C3   O5   H2   H3
CONECT      O2     2 C3   P1
CONECT      O5     2 C4   P6
CONECT      O7     1 C7
CONECT      O8     2 C7   H4
CONECT      O9     2 P1   H5
CONECT      O10    2 P1   H6
CONECT      O11    1 P1
CONECT      P1     4 O2   O9   O10  O11
CONECT      C7     3 C3   O7   O8
CONECT      P6     4 O5   O15  O14  O13
CONECT      O15    1 P6
CONECT      O14    2 P6   H7
CONECT      O13    2 P6   H8
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 O8
xxCONECT      H5     1 O9
xxCONECT      H6     1 O10
xxCONECT      H7     1 O14
xxCONECT      H8     1 O13
END   
HET    DG2             23
HETSYN     DG2 2,3-Bisphosphoglyceric acid; 2,3-bisphosphoglycerate; 2
HETSYN   2 DG2 ,3-BPG; 2,3-diphosphoglyceric acid; 2,3-diphosphoglycer
HETSYN   3 DG2 ate; 2,3-DPG; (2~{R})-2,3-diphosphonooxypropanoic acid
HETNAM     DG2 (2R)-2,3-diphosphoglyceric acid
FORMUL      DG2    C3 H8 O10 P2

RESIDUE   DG3     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DG3             46
HETNAM     DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DG3    C10 H16 N5 O12 P3

RESIDUE   DG4     23
CONECT      O2P    1 P1
CONECT      P1     4 O2P  O4P  O3P  O1P
CONECT      O4P    2 P1   H5
CONECT      O3P    2 P1   H6
CONECT      O1P    2 P1   C1
CONECT      C1     3 O1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H1
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   O5P  H4   H3
CONECT      O5P    2 C3   P2
CONECT      P2     4 O5P  O8P  O7P  O6P
CONECT      O8P    2 P2   H7
CONECT      O7P    2 P2   H8
CONECT      O6P    1 P2
xxCONECT      H5     1 O4P
xxCONECT      H6     1 O3P
CONECT      H1     1 C2
CONECT      H2     1 O2
CONECT      H4     1 C3
CONECT      H3     1 C3
xxCONECT      H7     1 O8P
xxCONECT      H8     1 O7P
END   
HET    DG4             23
HETSYN     DG4 glycerate 1,3-biphosphate
HETNAM     DG4 phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate
FORMUL      DG4    C3 H8 O10 P2

RESIDUE   DG6     30
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    DG6             30
HETNAM     DG6 2-DEOXY-GLUCITOL-6-PHOSPHATE
FORMUL      DG6    C6 H15 O8 P1

RESIDUE   DG7     65
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAB    4 CBI  HAB HABA HABB
CONECT      CAC    4 CBI  HAC HACA HACB
CONECT      CAD    4 CBI  HAD HADA HADB
CONECT      OAE    1 CAZ
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  NAS  HAG
CONECT      CAH    3 CAF  CBB  HAH
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAI  CBD  HAK
CONECT      CAL    3 CAJ  CBD  HAL
CONECT      CAM    3 NAS  CBB  HAM
CONECT      CAN    3 SAY  CBC  HAN
CONECT      CAO    3 CBE  CBF  HAO
CONECT      CAP    4 CAQ  OAX  HAP HAPA
CONECT      CAQ    4 CAP  CBC  HAQ HAQA
CONECT      CAR    4 OAX  CBB  HAR HARA
CONECT      NAS    2 CAG  CAM
CONECT      NAT    2 CBC  CBG
CONECT      NAU    2 CBF  NBH
CONECT      NAV    3 CAZ  CBE HNAV
CONECT      NAW    3 CAZ  CBG HNAW
CONECT      OAX    2 CAP  CAR
CONECT      SAY    2 CAN  CBG
CONECT      CAZ    3 OAE  NAV  NAW
CONECT      CBA    3 CAA  CAI  CAJ
CONECT      CBB    3 CAH  CAM  CAR
CONECT      CBC    3 CAN  CAQ  NAT
CONECT      CBD    3 CAK  CAL  NBH
CONECT      CBE    3 CAO  NAV  NBH
CONECT      CBF    3 CAO  NAU  CBI
CONECT      CBG    3 NAT  NAW  SAY
CONECT      NBH    3 NAU  CBD  CBE
CONECT      CBI    4 CAB  CAC  CAD  CBF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
END   
HET    DG7             65
HETSYN     DG7 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr
HETSYN   2 DG7 idin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
HETNAM     DG7 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{
HETNAM   2 DG7 4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
FORMUL      DG7    C26 H30 N6 O2 S1

RESIDUE   DG8     63
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   N24
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H11  H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N24    3 C8   C25  H13
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C35  C31
CONECT      C35    3 C30  C34  C28
CONECT      C34    3 C35  C38  C33
CONECT      C38    3 C34  C37  C39
CONECT      C37    3 C38  C36  H14
CONECT      C36    3 C37  C28  H15
CONECT      C28    3 C35  C36  C27
CONECT      C27    3 C28  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C39    3 C38  C40  H18
CONECT      C40    3 C39  C41  H19
CONECT      C41    3 C40  C33  H20
CONECT      C33    3 C34  C41  C32
CONECT      C32    3 C33  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      O3'    2 C3'  H23
xxCONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N24
CONECT      H14    1 C37
CONECT      H15    1 C36
CONECT      H16    1 C27
CONECT      H17    1 C26
CONECT      H18    1 C39
CONECT      H19    1 C40
CONECT      H20    1 C41
CONECT      H21    1 C32
CONECT      H22    1 C31
CONECT      H23    1 O3'
CONECT      O3P    2 P    H25
xxCONECT      H25    1 O3P
END   
HET    DG8             63
HETNAM     DG8 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen ph
HETNAM   2 DG8 osphate)
FORMUL      DG8    C26 H23 N6 O7 P1

RESIDUE   DG9     99
CONECT      C      4 C1   CA   S1P  H
CONECT      N      3 S    C3   HN
CONECT      S      4 N    C1   O2P  O3P
CONECT      C1     4 C    S    H1   H1A
CONECT      N1     2 C2   C6
CONECT      O1     2 C3'  HO1
CONECT      C2     3 N1   N3   H2
CONECT      N2     3 CA   HN2 HN2A
CONECT      O2     2 C2'  HO2
CONECT      C3     4 N    C4'  H3   H3A
CONECT      N3     2 C2   C4
CONECT      O3     2 P2A  H4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N2   CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      S1P    2 C    C2P
CONECT      C2'    4 O2   C1'  C3'  H2'
CONECT      P2A    4 O3   O4A  O6A  O4
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      O2P    1 S
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      O3P    1 S
CONECT      C4'    4 C3   C3'  O4'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O4A    1 P2A
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      N8P    3 C7P  C9P HN8P
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      H      1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3'    1 C3'
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4'    1 C4'
CONECT     HN4P    1 N4P
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      O4     2 P2A  H5
CONECT      H4     1 O3
CONECT      H5     1 O4
END   
HET    DG9             99
HETNAM     DG9 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dim
HETNAM   2 DG9 ethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alany
HETNAM   3 DG9 l}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-
HETNAM   4 DG9 5'-deoxyadenosine
FORMUL      DG9    C27 H48 N9 O12 P S2

RESIDUE   DGA    120
CONECT      CA1    3 CA2  OA1  OG1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 CA8  CAA HA91 HA92
CONECT      CAA    4 CA9  CBA HAT1 HAT2
CONECT      CBA    4 CAA  CCA HAE1 HAE2
CONECT      CCA    4 CBA  CDA HAW1 HAW2
CONECT      CDA    4 CCA  CEA HAH1 HAH2
CONECT      CEA    4 CDA  CFA HAF1 HAF2
CONECT      CFA    4 CEA  CGA HAN1 HAN2
CONECT      CGA    4 CFA  CHA HAS1 HAS2
CONECT      CHA    4 CGA  CIA HAV1 HAV2
CONECT      CIA    4 CHA HAG1 HAG2 HAG3
CONECT      OA1    1 CA1
CONECT      CB1    3 CB2  OB1  OG2
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  CB4 HB31 HB32
CONECT      CB4    4 CB3  CB5 HB41 HB42
CONECT      CB5    4 CB4  CB6 HB51 HB52
CONECT      CB6    4 CB5  CB7 HB61 HB62
CONECT      CB7    4 CB6  CB8 HB71 HB72
CONECT      CB8    4 CB7  CB9 HB81 HB82
CONECT      CB9    4 CB8  CAB HB91 HB92
CONECT      CAB    4 CB9  CBB HBT1 HBT2
CONECT      CBB    4 CAB  CCB HBE1 HBE2
CONECT      CCB    4 CBB  CDB HBW1 HBW2
CONECT      CDB    4 CCB  CEB HBH1 HBH2
CONECT      CEB    4 CDB  CFB HBF1 HBF2
CONECT      CFB    4 CEB  CGB HBN1 HBN2
CONECT      CGB    4 CFB  CHB HBS1 HBS2
CONECT      CHB    4 CGB  CIB HBV1 HBV2
CONECT      CIB    4 CHB HBG1 HBG2 HBG3
CONECT      OB1    1 CB1
CONECT      OG1    2 CA1  CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2  OXT HG31 HG32
CONECT      OXT    2 CG3  HXT
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HAT1    1 CAA
CONECT     HAT2    1 CAA
CONECT     HAE1    1 CBA
CONECT     HAE2    1 CBA
CONECT     HAW1    1 CCA
CONECT     HAW2    1 CCA
CONECT     HAH1    1 CDA
CONECT     HAH2    1 CDA
CONECT     HAF1    1 CEA
CONECT     HAF2    1 CEA
CONECT     HAN1    1 CFA
CONECT     HAN2    1 CFA
CONECT     HAS1    1 CGA
CONECT     HAS2    1 CGA
CONECT     HAV1    1 CHA
CONECT     HAV2    1 CHA
CONECT     HAG1    1 CIA
CONECT     HAG2    1 CIA
CONECT     HAG3    1 CIA
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB91    1 CB9
CONECT     HB92    1 CB9
CONECT     HBT1    1 CAB
CONECT     HBT2    1 CAB
CONECT     HBE1    1 CBB
CONECT     HBE2    1 CBB
CONECT     HBW1    1 CCB
CONECT     HBW2    1 CCB
CONECT     HBH1    1 CDB
CONECT     HBH2    1 CDB
CONECT     HBF1    1 CEB
CONECT     HBF2    1 CEB
CONECT     HBN1    1 CFB
CONECT     HBN2    1 CFB
CONECT     HBS1    1 CGB
CONECT     HBS2    1 CGB
CONECT     HBV1    1 CHB
CONECT     HBV2    1 CHB
CONECT     HBG1    1 CIB
CONECT     HBG2    1 CIB
CONECT     HBG3    1 CIB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HXT    1 OXT
END   
HET    DGA            120
HETNAM     DGA DIACYL GLYCEROL
FORMUL      DGA    C39 H76 O5

RESIDUE   DGB     58
CONECT      OAA    1 CAX
CONECT      OAB    1 CAY
CONECT      CAC    3 CAD  CAX  HAC
CONECT      CAD    3 CAC  CAZ  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAG    3 CAE  CAL  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  NAV  HAI
CONECT      CAJ    3 CAH  CAZ  HAJ
CONECT      CAK    3 CAF  CBA  HAK
CONECT      CAL    3 CAG  CBA  HAL
CONECT      CAM    3 NAV  CAZ  HAM
CONECT      CAN    4 CAO  CAP  HAN HANA
CONECT      CAO    4 CAN  CAQ  HAO HAOA
CONECT      CAP    4 CAN  NAW  HAP HAPA
CONECT      CAQ    4 CAO  CBB  HAQ HAQA
CONECT      CAR    4 CAT  CBB  HAR HARA
CONECT      CAS    4 CAU  CBB  HAS HASA
CONECT      CAT    4 CAR  NBC  HAT HATA
CONECT      CAU    4 CAS  NBC  HAU HAUA
CONECT      NAV    2 CAI  CAM
CONECT      NAW    3 CAP  CAX HNAW
CONECT      CAX    3 OAA  CAC  NAW
CONECT      CAY    3 OAB  CBA  NBC
CONECT      CAZ    3 CAD  CAJ  CAM
CONECT      CBA    3 CAK  CAL  CAY
CONECT      CBB    4 CAQ  CAR  CAS  HBB
CONECT      NBC    3 CAT  CAU  CAY
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HNAW    1 NAW
CONECT      HBB    1 CBB
END   
HET    DGB             58
HETSYN     DGB FK-866
HETNAM     DGB (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(
HETNAM   2 DGB pyridin-3-yl)prop-2-enamide
FORMUL      DGB    C24 H29 N3 O2

RESIDUE   DGC     20
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HB
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H6A
CONECT      O6B    1 C6
CONECT      O1     2 C1   HA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      H6A    1 O6A
CONECT      HA     1 O1
END   
HET    DGC             20
HETNAM     DGC 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
FORMUL      DGC    C6 H8 O6

RESIDUE   DGD    162
CONECT      C1A    3 C2A  O1A  O1G
CONECT      C2A    4 C1A  C3A HA21 HA22
CONECT      C3A    4 C2A  C4A HA31 HA32
CONECT      C4A    4 C3A  C5A HA41 HA42
CONECT      C5A    4 C4A  C6A HA51 HA52
CONECT      C6A    4 C5A  C7A HA61 HA62
CONECT      C7A    4 C6A  C8A HA71 HA72
CONECT      C8A    4 C7A  C9A HA81 HA82
CONECT      C9A    4 C8A  CAA HA91 HA92
CONECT      CAA    4 C9A  CBA HAT1 HAT2
CONECT      CBA    4 CAA  CCA HAE1 HAE2
CONECT      CCA    4 CBA  CDA HAW1 HAW2
CONECT      CDA    4 CCA  CEA HAH1 HAH2
CONECT      CEA    4 CDA  CFA HAF1 HAF2
CONECT      CFA    4 CEA  CGA HAN1 HAN2
CONECT      CGA    4 CFA  CHA HAS1 HAS2
CONECT      CHA    4 CGA  CIA HAV1 HAV2
CONECT      CIA    4 CHA HAG1 HAG2 HAG3
CONECT      O1A    1 C1A
CONECT      C1B    3 C2B  O1B  O2G
CONECT      C2B    4 C1B  C3B HB21 HB22
CONECT      C3B    4 C2B  C4B HB31 HB32
CONECT      C4B    4 C3B  C5B HB41 HB42
CONECT      C5B    4 C4B  C6B HB51 HB52
CONECT      C6B    4 C5B  C7B HB61 HB62
CONECT      C7B    4 C6B  C8B HB71 HB72
CONECT      C8B    4 C7B  C9B HB81 HB82
CONECT      C9B    4 C8B  CAB HB91 HB92
CONECT      CAB    4 C9B  CBB HBT1 HBT2
CONECT      CBB    4 CAB  CCB HBE1 HBE2
CONECT      CCB    4 CBB  CDB HBW1 HBW2
CONECT      CDB    4 CCB  CEB HBH1 HBH2
CONECT      CEB    4 CDB  CFB HBF1 HBF2
CONECT      CFB    4 CEB  CGB HBN1 HBN2
CONECT      CGB    4 CFB  CHB HBS1 HBS2
CONECT      CHB    4 CGB  CIB HBV1 HBV2
CONECT      CIB    4 CHB HBG1 HBG2 HBG3
CONECT      O1B    1 C1B
CONECT      O1G    2 C1A  C1G
CONECT      C1G    4 O1G  C2G HG11 HG12
CONECT      C2G    4 C1G  O2G  C3G  HG2
CONECT      O2G    2 C1B  C2G
CONECT      C3G    4 C2G  O3G HG31 HG32
CONECT      O3G    2 C3G  C1D
CONECT      C1D    4 O3G  C2D  O6D  HD1
CONECT      C2D    4 C1D  O2D  C3D  HD2
CONECT      O2D    2 C2D HO2D
CONECT      C3D    4 C2D  O3D  C4D  HD3
CONECT      O3D    2 C3D HO3D
CONECT      C4D    4 C3D  O4D  C5D  HD4
CONECT      O4D    2 C4D HO4D
CONECT      C5D    4 C4D  C6D  O6D  HD5
CONECT      O5D    2 C6D  C1E
CONECT      C6D    4 C5D  O5D HD61 HD62
CONECT      O6D    2 C1D  C5D
CONECT      C1E    4 O5D  C2E  O6E  HE1
CONECT      C2E    4 C1E  O2E  C3E  HE2
CONECT      O2E    2 C2E HO2E
CONECT      C3E    4 C2E  O3E  C4E  HE3
CONECT      O3E    2 C3E HO3E
CONECT      C4E    4 C3E  O4E  C5E  HE4
CONECT      O4E    2 C4E HO4E
CONECT      C5E    4 C4E  O6E  C6E  HE5
CONECT      O6E    2 C1E  C5E
CONECT      C6E    4 C5E  O5E HE61 HE62
CONECT      O5E    2 C6E HO5E
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA31    1 C3A
CONECT     HA32    1 C3A
CONECT     HA41    1 C4A
CONECT     HA42    1 C4A
CONECT     HA51    1 C5A
CONECT     HA52    1 C5A
CONECT     HA61    1 C6A
CONECT     HA62    1 C6A
CONECT     HA71    1 C7A
CONECT     HA72    1 C7A
CONECT     HA81    1 C8A
CONECT     HA82    1 C8A
CONECT     HA91    1 C9A
CONECT     HA92    1 C9A
CONECT     HAT1    1 CAA
CONECT     HAT2    1 CAA
CONECT     HAE1    1 CBA
CONECT     HAE2    1 CBA
CONECT     HAW1    1 CCA
CONECT     HAW2    1 CCA
CONECT     HAH1    1 CDA
CONECT     HAH2    1 CDA
CONECT     HAF1    1 CEA
CONECT     HAF2    1 CEA
CONECT     HAN1    1 CFA
CONECT     HAN2    1 CFA
CONECT     HAS1    1 CGA
CONECT     HAS2    1 CGA
CONECT     HAV1    1 CHA
CONECT     HAV2    1 CHA
CONECT     HAG1    1 CIA
CONECT     HAG2    1 CIA
CONECT     HAG3    1 CIA
CONECT     HB21    1 C2B
CONECT     HB22    1 C2B
CONECT     HB31    1 C3B
CONECT     HB32    1 C3B
CONECT     HB41    1 C4B
CONECT     HB42    1 C4B
CONECT     HB51    1 C5B
CONECT     HB52    1 C5B
CONECT     HB61    1 C6B
CONECT     HB62    1 C6B
CONECT     HB71    1 C7B
CONECT     HB72    1 C7B
CONECT     HB81    1 C8B
CONECT     HB82    1 C8B
CONECT     HB91    1 C9B
CONECT     HB92    1 C9B
CONECT     HBT1    1 CAB
CONECT     HBT2    1 CAB
CONECT     HBE1    1 CBB
CONECT     HBE2    1 CBB
CONECT     HBW1    1 CCB
CONECT     HBW2    1 CCB
CONECT     HBH1    1 CDB
CONECT     HBH2    1 CDB
CONECT     HBF1    1 CEB
CONECT     HBF2    1 CEB
CONECT     HBN1    1 CFB
CONECT     HBN2    1 CFB
CONECT     HBS1    1 CGB
CONECT     HBS2    1 CGB
CONECT     HBV1    1 CHB
CONECT     HBV2    1 CHB
CONECT     HBG1    1 CIB
CONECT     HBG2    1 CIB
CONECT     HBG3    1 CIB
CONECT     HG11    1 C1G
CONECT     HG12    1 C1G
CONECT      HG2    1 C2G
CONECT     HG31    1 C3G
CONECT     HG32    1 C3G
CONECT      HD1    1 C1D
CONECT      HD2    1 C2D
CONECT     HO2D    1 O2D
CONECT      HD3    1 C3D
CONECT     HO3D    1 O3D
CONECT      HD4    1 C4D
CONECT     HO4D    1 O4D
CONECT      HD5    1 C5D
CONECT     HD61    1 C6D
CONECT     HD62    1 C6D
CONECT      HE1    1 C1E
CONECT      HE2    1 C2E
CONECT     HO2E    1 O2E
CONECT      HE3    1 C3E
CONECT     HO3E    1 O3E
CONECT      HE4    1 C4E
CONECT     HO4E    1 O4E
CONECT      HE5    1 C5E
CONECT     HE61    1 C6E
CONECT     HE62    1 C6E
CONECT     HO5E    1 O5E
END   
HET    DGD            162
HETNAM     DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG)
FORMUL      DGD    C51 H96 O15

RESIDUE   DGF     36
CONECT      CAK    4 CAI  CAY  H1   H2
CONECT      CAI    4 CAK  CAJ  H3   H4
CONECT      CAJ    4 CAI  OAP  H5   H6
CONECT      OAP    2 CAJ  CAY
CONECT      CAY    4 CAK  OAP  CAV  H7
CONECT      CAV    4 CAY  SAQ  CAU  H18
CONECT      SAQ    2 CAV  CAZ
CONECT      CAU    3 CAV  CAS  NAN
CONECT      CAS    3 CAU  OAG  OAE
CONECT      OAG    1 CAS
CONECT      OAE    2 CAS  H8
CONECT      NAN    2 CAU  CAZ
CONECT      CAZ    4 SAQ  NAN  CBA  H10
CONECT      CBA    4 CAZ  CAW  CAT  H11
CONECT      CAW    4 CBA  CAC  OAH  H12
CONECT      CAC    4 CAW  H13  H14  H15
CONECT      OAH    2 CAW  H16
CONECT      CAT    3 CBA  OAF  H17
CONECT      OAF    1 CAT
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAY
CONECT      H8     1 OAE
CONECT      H10    1 CAZ
CONECT      H11    1 CBA
CONECT      H12    1 CAW
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 OAH
CONECT      H17    1 CAT
CONECT      H18    1 CAV
END   
HET    DGF             36
HETSYN     DGF FAROPENEM PRODUCT, BOUND FORM
HETNAM     DGF (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-t
HETNAM   2 DGF etrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxy
HETNAM   3 DGF lic acid
FORMUL      DGF    C12 H17 N1 O5 S1

RESIDUE   DGG    125
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  HC91 HC92
CONECT      C8     4 C9   C7  HC81 HC82
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C4  HC51 HC52
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   O17
CONECT      O1     1 C1
CONECT      O17    2 C1   C17
CONECT      C17    4 O17  C19 H171 H172
CONECT      C19    4 C17  O19  C18 H191
CONECT      O19    2 C19  C21
CONECT      C21    3 O19  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C39 H291
CONECT      C30    4 C29  C39  C31 H301
CONECT      C39    4 C29  C30 H391 H392
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      C18    4 C19  OP2 H181 H182
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 C18  P
CONECT      OP3    1 P
CONECT      OP4    2 P    C40
CONECT      C40    4 OP4  C41 H401 H402
CONECT      C41    4 C40  O42  C43 H411
CONECT      O42    2 C41 H421
CONECT      C43    4 C41  O44 H431 H432
CONECT      O44    2 C43 H441
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HOP1    1 OP1
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H421    1 O42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 O44
END   
HET    DGG            125
HETNAM     DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCT
HETNAM   2 DGG ANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
FORMUL      DGG    C39 H75 O10 P1

RESIDUE   DGH     21
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    C1   HB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   HD
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HE
CONECT      C5     3 C4   C6   HF
CONECT      C6     3 C1   C5   HC
CONECT      OXT    2 C    HG
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 C2
CONECT      HD     1 C3
CONECT      HE     1 O4
CONECT      HF     1 C5
CONECT      HC     1 C6
CONECT      HG     1 OXT
END   
HET    DGH             21
HETNAM     DGH (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      DGH    C8 H9 N1 O3

RESIDUE   DGI     42
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    DGI             42
HETNAM     DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE
FORMUL      DGI    C10 H15 N5 O10 P2

RESIDUE   DGJ     24
CONECT      C1     4 C2   N5   H1   H1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C1   C5   HN5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    DGJ             24
HETSYN     DGJ 1-deoxygalactonojirimycin
HETNAM     DGJ (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
FORMUL      DGJ    C6 H13 N1 O4

RESIDUE   DGL     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    DGL             19
HETNAM     DGL D-GLUTAMIC ACID
FORMUL      DGL    C5 H9 N1 O4

RESIDUE   DGM     22
CONECT      C1     3 C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DGM             22
HETNAM     DGM D-GLUCOPYRANOSYLIUM
FORMUL      DGM    C6 H11 O5 1+

RESIDUE   DGN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    DGN             20
HETNAM     DGN D-GLUTAMINE
FORMUL      DGN    C5 H10 N2 O3

RESIDUE   DGO     20
CONECT      C1     3 O5   C2   H1
CONECT      C5     4 C4   C6   O5   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C6     4 C5   O6   C61  C62
CONECT      C3     4 C4   O3   C2   H3
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      C2     3 C1   C3   H2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      C61    1 C6
CONECT      C62    1 C6
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H2     1 C2
END   
HET    DGO             20
HETNAM     DGO D-glucal
FORMUL      DGO    C6 H10 O4

RESIDUE   DGP     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DGP             37
HETNAM     DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DGP    C10 H14 N5 O7 P1

RESIDUE   DGQ     67
CONECT      NA     3 CC   CD   HNA
CONECT      OA     1 CC
CONECT      NB     3 CH   CJ   HNB
CONECT      OB     2 CI   HOB
CONECT      CC     3 NA   OA   CB
CONECT      NC     3 CJ   CK   HNC
CONECT      OC     1 CI
CONECT      CD     4 NA   CE   HD   HDA
CONECT      OD     1 CJ
CONECT      CE     4 CD   CF   HE   HEA
CONECT      OE     2 CO   HOE
CONECT      CF     4 CE   CG   HF   HFA
CONECT      OF     1 CO
CONECT      CG     4 CF   CH   HG   HGA
CONECT      OG     2 CM   HOG
CONECT      CH     4 NB   CG   CI   HH
CONECT      OH     1 CM
CONECT      CI     3 OB   OC   CH
CONECT      CJ     3 NB   NC   OD
CONECT      CK     4 NC   CL   CM   HK
CONECT      CL     4 CK   CN   HL   HLA
CONECT      CM     3 OG   OH   CK
CONECT      CN     4 CL   CO   HN   HND
CONECT      CO     3 OE   OF   CN
CONECT      HNA    1 NA
CONECT      HNB    1 NB
CONECT      HNC    1 NC
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HF     1 CF
CONECT      HFA    1 CF
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH     1 CH
CONECT      HK     1 CK
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HN     1 CN
CONECT      HND    1 CN
CONECT      HOB    1 OB
CONECT      HOE    1 OE
CONECT      HOG    1 OG
CONECT      HCA    1 CA
CONECT      HB1    1 B1
CONECT      HB2    1 B2
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT      HB0    1 B10
END   
HET    DGQ             67
HETSYN     DGQ DCCBL
HETNAM     DGQ (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarbor
HETNAM   2 DGQ anylamido) pentyl)ureido)pentanedioic acid
FORMUL      DGQ    C15 H31 B10 N3 O8

RESIDUE   DGR     26
CONECT      OAA    2 CAN  HAA
CONECT      CAN    3 OAA  OAD  CAE
CONECT      OAD    1 CAN
CONECT      CAE    3 CAN  CAF  HAE
CONECT      CAF    3 CAE  CAO  HAF
CONECT      CAO    3 CAF  OAB  NAL
CONECT      OAB    1 CAO
CONECT      NAL    3 CAO  NAM  HAL
CONECT      NAM    3 NAL  CAP  HAM
CONECT      CAP    3 NAM  OAC  CAQ
CONECT      OAC    1 CAP
CONECT      CAQ    3 CAP  CAI  CAJ
CONECT      CAI    3 CAQ  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  NAK  HAH
CONECT      NAK    2 CAH  CAJ
CONECT      CAJ    3 CAQ  NAK  HAJ
CONECT      HAA    1 OAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAL    1 NAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    DGR             26
HETNAM     DGR (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid
FORMUL      DGR    C10 H9 N3 O4

RESIDUE   DGS     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   S
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O7     2 S    HO7
CONECT      O8     1 S
CONECT      O9     1 S
CONECT      S      4 O2   O7   O8   O9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    DGS             25
HETSYN     DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE; 3,6-anhydro-2-O-sulf
HETSYN   2 DGS o-alpha-D-galactose; 3,6-anhydro-2-O-sulfo-D-galactose;
HETSYN   3 DGS  3,6-anhydro-2-O-sulfo-galactose
HETNAM     DGS 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose
FORMUL      DGS    C6 H10 O8 S1

RESIDUE   DGT     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG  HO1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H16
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
xxCONECT     HO1B    1 O1B
xxCONECT     HO1A    1 O1A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H16    1 N1
END   
HET    DGT             47
HETNAM     DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DGT    C10 H16 N5 O13 P3

RESIDUE   DGU     23
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O5     2 C5   HO5
CONECT      O6B    2 C6  HO6B
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     3 O6B  C5   O6A
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6A    1 C6
CONECT      HO2    1 O2
CONECT      HO5    1 O5
CONECT     HO6B    1 O6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DGU             23
HETSYN     DGU D-Galacturonate
HETNAM     DGU D-galacturonic acid
FORMUL      DGU    C6 H10 O7

RESIDUE   DGV     65
CONECT     CLAY    1 CBA
CONECT      CBA    3CLAY  CBB  CAZ
CONECT      CBB    3 CBA  CBF  H1
CONECT      CBF    3 CBB  CBE  H2
CONECT      CBE    3 CBF  CBD  H3
CONECT      CBD    3 CBE CLBC  CAZ
CONECT     CLBC    1 CBD
CONECT      CAZ    3 CBA  CBD  CAX
CONECT      CAX    4 CAZ  CAU  CAW  H4
CONECT      CAU    4 CAX  CAT  H5   H6
CONECT      CAT    4 CAU  NAS  H7   H8
CONECT      CAW    4 CAX  CAV  H9   H10
CONECT      CAV    4 CAW  NAS  H11  H12
CONECT      NAS    3 CAT  CAV  CAR
CONECT      CAR    4 NAS  CAQ  H14  H15
CONECT      CAQ    4 CAR  CAP  H16  H17
CONECT      CAP    4 CAQ  NAO  H18  H19
CONECT      NAO    3 CAP  C    H20
CONECT      C      3 NAO  O    CA
CONECT      O      1 C
CONECT      CD     4 CG   N    H21  H22
CONECT      CG     4 CD   CB   H23  H24
CONECT      CB     4 CG   CA   H25  H26
CONECT      CA     4 C    CB   N    H27
CONECT      N      3 CD   CA   CAG
CONECT      CAG    4 N    CAF  H29  H30
CONECT      CAF    3 CAG  CAE  CAC
CONECT      CAE    3 CAF  CAD  H31
CONECT      CAD    3 CAE  CAA  H32
CONECT      CAA    3 CAD  CAB  H33
CONECT      CAB    3 CAA  CAC  H34
CONECT      CAC    3 CAF  CAB  H35
CONECT      H1     1 CBB
CONECT      H2     1 CBF
CONECT      H3     1 CBE
CONECT      H4     1 CAX
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 NAO
CONECT      H21    1 CD
CONECT      H22    1 CD
CONECT      H23    1 CG
CONECT      H24    1 CG
CONECT      H25    1 CB
CONECT      H26    1 CB
CONECT      H27    1 CA
CONECT      H29    1 CAG
CONECT      H30    1 CAG
CONECT      H31    1 CAE
CONECT      H32    1 CAD
CONECT      H33    1 CAA
CONECT      H34    1 CAB
CONECT      H35    1 CAC
END   
HET    DGV             65
HETNAM     DGV 1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]pro
HETNAM   2 DGV pyl}-D-prolinamide
FORMUL      DGV    C26 H33 Cl2 N3 O1

RESIDUE   DGW     57
CONECT     CLAC    1 CAT
CONECT      CAT    3CLAC  CAH  CAX
CONECT      CAH    3 CAT  CAE  H1
CONECT      CAE    3 CAH  CAI  H2
CONECT      CAI    3 CAE  CAU  H3
CONECT      CAU    3 CAI CLAD  CAX
CONECT     CLAD    1 CAU
CONECT      CAX    3 CAT  CAU  CBA
CONECT      CBA    4 CAX  CAM  CAN  H4
CONECT      CAM    4 CBA  CAO  H5   H6
CONECT      CAO    4 CAM  NBB  H7   H8
CONECT      CAN    4 CBA  CAP  H9   H10
CONECT      CAP    4 CAN  NBB  H11  H12
CONECT      NBB    3 CAO  CAP  CAR
CONECT      CAR    4 NBB  CAZ  H14  H15
CONECT      CAZ    4 CAR  CAQ  CAL  H16
CONECT      CAQ    4 CAZ  CAY  H17  H18
CONECT      CAY    4 CAQ  OAB  CAV  H19
CONECT      OAB    2 CAY  H20
CONECT      CAV    3 CAY  CAJ  CAW
CONECT      CAJ    3 CAV  CAF  H21
CONECT      CAF    3 CAJ  CAG  H22
CONECT      CAG    3 CAF  CAS  H23
CONECT      CAS    3 CAG  CAA  CAW
CONECT      CAA    4 CAS  H24  H25  H26
CONECT      CAW    3 CAV  CAS  CAK
CONECT      CAK    4 CAW  CAL  H27  H28
CONECT      CAL    4 CAZ  CAK  H29  H30
CONECT      H1     1 CAH
CONECT      H2     1 CAE
CONECT      H3     1 CAI
CONECT      H4     1 CBA
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAZ
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAY
CONECT      H20    1 OAB
CONECT      H21    1 CAJ
CONECT      H22    1 CAF
CONECT      H23    1 CAG
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAK
CONECT      H28    1 CAK
CONECT      H29    1 CAL
CONECT      H30    1 CAL
END   
HET    DGW             57
HETNAM     DGW (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl
HETNAM   2 DGW }-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
FORMUL      DGW    C24 H29 Cl2 N1 O1

RESIDUE   DGX    119
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C1X
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  O14  C15
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C1X    4 O3   C2X  O5X  H1X
CONECT      C1Y    4 C2Y  O4X  O5Y  H1Y
CONECT      C1Z    4 C2Z  O4Y  O5Z  H1Z
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20  O21  H21 H21A
CONECT      O21    2 C21  C23
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 O21  C22  O23
CONECT      O23    1 C23
CONECT      C2X    4 C1X  C3X  H2X H2XA
CONECT      C2Y    4 C1Y  C3Y  H2Y H2YA
CONECT      C2Z    4 C1Z  C3Z  H2Z H2ZA
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      C3Y    4 C2Y  O3Y  C4Y  H3Y
CONECT      O3Y    2 C3Y HO3Y
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z HO3Z
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C1Y  C4X
CONECT      C4Y    4 C3Y  O4Y  C5Y  H4Y
CONECT      O4Y    2 C1Z  C4Y
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z HO4Z
CONECT      C5X    4 C4X  O5X  C6X  H5X
CONECT      O5X    2 C1X  C5X
CONECT      C5Y    4 C4Y  O5Y  C6Y  H5Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C5Z    4 C4Z  O5Z  C6Z  H5Z
CONECT      O5Z    2 C1Z  C5Z
CONECT      C6X    4 C5X  H6X H6XA H6XB
CONECT      C6Y    4 C5Y  H6Y H6YA H6YB
CONECT      C6Z    4 C5Z  H6Z H6ZA H6ZB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
CONECT      H1Z    1 C1Z
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H2X    1 C2X
CONECT     H2XA    1 C2X
CONECT      H2Y    1 C2Y
CONECT     H2YA    1 C2Y
CONECT      H2Z    1 C2Z
CONECT     H2ZA    1 C2Z
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
CONECT      H3Y    1 C3Y
CONECT     HO3Y    1 O3Y
CONECT      H3Z    1 C3Z
CONECT     HO3Z    1 O3Z
CONECT      H4X    1 C4X
CONECT      H4Y    1 C4Y
CONECT      H4Z    1 C4Z
CONECT     HO4Z    1 O4Z
CONECT      H5X    1 C5X
CONECT      H5Y    1 C5Y
CONECT      H5Z    1 C5Z
CONECT      H6X    1 C6X
CONECT     H6XA    1 C6X
CONECT     H6XB    1 C6X
CONECT      H6Y    1 C6Y
CONECT     H6YA    1 C6Y
CONECT     H6YB    1 C6Y
CONECT      H6Z    1 C6Z
CONECT     H6ZA    1 C6Z
CONECT     H6ZB    1 C6Z
END   
HET    DGX            119
HETNAM     DGX DIGOXIN
FORMUL      DGX    C41 H64 O14

RESIDUE   DGY     13
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   H3
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   H4
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 O4
END   
HET    DGY             13
HETNAM     DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID
FORMUL      DGY    C3 H6 O4

RESIDUE   DGZ    141
CONECT      C1     2 C2   H1
CONECT      N1     3 C6   C7   HN1
CONECT      O1     1 C6
CONECT      C2     2 C1   C3
CONECT      N2     3 C11  C12  HN2
CONECT      O2     1 C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C13  C28  HN3
CONECT      O3     1 C19
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     3 C33  C34  HN4
CONECT      O4     1 C28
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C35  C47  HN5
CONECT      O5     2 C29  C30
CONECT      C6     3 N1   O1   C5
CONECT      N6     3 C49  HN6 HN6A
CONECT      O6     2 C31  C32
CONECT      C7     4 N1   C8   H7   H7A
CONECT      N7     3 C57  HN7 HN7A
CONECT      O7     1 C34
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     1 C47
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C48  HO9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O10    1 C57
CONECT      C11    4 N2   C10  C57  H11
CONECT      C12    3 N2   O2   C13
CONECT      C13    4 N3   C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 O3   C18  C20
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C18  C27  H26
CONECT      C27    3 C15  C26  H27
CONECT      C28    3 N3   O4   C29
CONECT      C29    4 O5   C28  H29 H29A
CONECT      C30    4 O5   C31  H30 H30A
CONECT      C31    4 O6   C30  H31 H31A
CONECT      C32    4 O6   C33  H32 H32A
CONECT      C33    4 N4   C32  H33 H33A
CONECT      C34    3 N4   O7   C35
CONECT      C35    4 N5   C34  C36  H35
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C46
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  C46
CONECT      C46    3 C37  C45  H46
CONECT      C47    3 N5   O8   C48
CONECT      C48    4 O9   C47  C49  H48
CONECT      C49    4 N6   C48  C50  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    3 C50  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      C57    3 N7   O10  C11
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
END   
HET    DGZ            141
HETNAM     DGZ N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-c
HETNAM   2 DGZ arbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-
HETNAM   3 DGZ tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentaco
HETNAM   4 DGZ san-25-yl)hex-5-ynamide
FORMUL      DGZ    C57 H67 N7 O10

RESIDUE   DH1     47
CONECT      C16    4 O1  H161 H162 H163
CONECT      O1     2 C16  C2'
CONECT      C2'    3 O1   C3'  C1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C52
CONECT      C52    4 O5'  C1  H521 H522
CONECT      C1     4 C52  C3   H11  H12
CONECT      C3     4 C1   C7   H31  H32
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     3 C7   O9   O10
CONECT      O9     2 C8   HO9
CONECT      O10    1 C8
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2'  C6'  C51
CONECT      C51    4 C1'  C5  H511 H512
CONECT      C5     3 C51  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N4
CONECT      N4     3 C4  HN41 HN42
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT      H6'    1 C6'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DH1             47
HETNAM     DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PY
HETNAM   2 DH1 RIMIDINE
FORMUL      DH1    C17 H22 N4 O4

RESIDUE   DH2     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   HB
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    4 C9   C11  O27  HD
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  H23
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   HC
CONECT      O30    2 C2   HA
CONECT      H1     1 C1
CONECT      HB     1 C5
CONECT      HD     1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      HC     1 O29
CONECT      HA     1 O30
END   
HET    DH2             34
HETSYN     DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN
HETNAM     DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI
HETNAM   2 DH2 HYDRO-4H-CHROMEN-4-ONE
FORMUL      DH2    C15 H12 O7

RESIDUE   DH3     49
CONECT      N4     3 C4  HN41 HN42
CONECT      C4     3 N4   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C51
CONECT      C51    4 C5   C1' H511 H512
CONECT      C1'    3 C51  C6'  C2'
CONECT      C6'    3 C1'  C52  H6'
CONECT      C52    3 C6'  C53  C4'
CONECT      C53    2 C52  C54
CONECT      C54    2 C53  C1
CONECT      C1     4 C54  C3   H11  H12
CONECT      C3     4 C1   C7   H31  H32
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     3 C7   O10  O9
CONECT      O10    1 C8
CONECT      O9     2 C8   HO9
CONECT      C4'    3 C52  O5   C3'
CONECT      O5     2 C4'  C5'
CONECT      C5'    4 O5  H5'1 H5'2 H5'3
CONECT      C3'    3 C4'  O4   C2'
CONECT      O4     2 C3'  C4B
CONECT      C4B    4 O4  H4'1 H4'2 H4'3
CONECT      C2'    3 C1'  C3'  H2'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H6'    1 C6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H4'1    1 C4B
CONECT     H4'2    1 C4B
CONECT     H4'3    1 C4B
CONECT      H2'    1 C2'
END   
HET    DH3             49
HETNAM     DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNY
HETNAM   2 DH3 L)]BENZYL PYRIMIDINE
FORMUL      DH3    C19 H22 N4 O4

RESIDUE   DH4     47
CONECT      C      3 O    CA   H1
CONECT      N      2 CA   CAC
CONECT      O      1 C
CONECT      CA     4 C    N    H2   C6
CONECT      CAC    3 N    NAL  H4
CONECT      CAE    4 CAF  CAG  H5   H6
CONECT      CAF    4 CAE  CAH  H7   H8
CONECT      CAG    4 CAE  CAI  H9   H10
CONECT      CAH    4 CAF  CAJ  H11  H12
CONECT      CAI    4 CAG  NAL  H13  H14
CONECT      CAJ    4 CAH  NAL  H15  H16
CONECT      NAL    3 CAC  CAI  CAJ
CONECT      H1     1 C
CONECT      H2     1 CA
CONECT      H4     1 CAC
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      N1     3 C3   C6   H3
CONECT      C3     4 N1   C4   H18  C5
CONECT      C4     4 C3   S1   C1   C2
CONECT      S1     2 C4   C6
CONECT      C6     4 CA   N1   S1   H24
CONECT      H3     1 N1
CONECT      H18    1 C3
CONECT      H24    1 C6
CONECT      C1     4 C4   H17  H20  H21
CONECT      C2     4 C4   H22  H23  H25
CONECT      H17    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H25    1 C2
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   H26
CONECT      O2     1 C5
CONECT      H26    1 O1
END   
HET    DH4             47
HETSYN     DH4 Mecillinam, bound form
HETNAM     DH4 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethy
HETNAM   2 DH4 l]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      DH4    C15 H25 N3 O3 S1

RESIDUE   DH5     48
CONECT      CBB    4 CAY HBB1 HBB2 HBB3
CONECT      CAY    3 CBB  CAV  CAZ
CONECT      CAV    3 CAY  CAW  HAV
CONECT      CAZ    3 CAY  BR1  CBA
CONECT      BR1    1 CAZ
CONECT      CBA    3 CAZ  CAX  HBA
CONECT      CAX    3 CBA  CAW  HAX
CONECT      CAW    3 CAV  CAX  CAT
CONECT      CAT    4 CAW  NAO HAT1 HAT2
CONECT      NAO    3 CAT  CAP  CAN
CONECT      CAP    3 NAO  NAU  CAH
CONECT      NAU    3 CAP HAU1 HAU2
CONECT      CAN    3 NAO  OAM  NAF
CONECT      OAM    1 CAN
CONECT      NAF    3 CAN  CAG  HAF
CONECT      CAG    3 NAF  OAA  CAH
CONECT      OAA    1 CAG
CONECT      CAH    3 CAP  CAG  NAI
CONECT      NAI    3 CAH  CAB  SAJ
CONECT      CAB    4 NAI HAB1 HAB2 HAB3
CONECT      SAJ    4 NAI  OAQ  OAC  CAK
CONECT      OAQ    1 SAJ
CONECT      OAC    1 SAJ
CONECT      CAK    3 SAJ  CAR  CAD
CONECT      CAR    3 CAK  CAS  HAR
CONECT      CAS    3 CAR  CAL  HAS
CONECT      CAL    3 CAS  CAE  HAL
CONECT      CAE    3 CAL  CAD  HAE
CONECT      CAD    3 CAK  CAE  HAD
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAV    1 CAV
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 NAU
CONECT     HAU2    1 NAU
CONECT      HAF    1 NAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAS    1 CAS
CONECT      HAL    1 CAL
CONECT      HAE    1 CAE
END   
HET    DH5             48
HETNAM     DH5 N-(6-amino-1-(4-bromo-3-methylbenzyl)-2,4-dioxo-1,2,3,4
HETNAM   2 DH5 -tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
FORMUL      DH5    C19 H19 Br1 N4 O4 S1

RESIDUE   DH6     20
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    DH6             20
HETNAM     DH6 CINNAMIDE
FORMUL      DH6    C9 H9 N1 O1

RESIDUE   DH7     76
CONECT      C1     4 C24  H1   H2   H3
CONECT      C2     4 C24  H4   H5   H6
CONECT      C3     4 C25  H7   H8   H9
CONECT      C4     4 C26  H10  H11  H12
CONECT      C5     4 C27  H13  H14  H15
CONECT      C6     4 C28  H16  H17  H18
CONECT      C7     4 C29  H19  H20  H21
CONECT      C8     3 C9   C10  H22
CONECT      C9     3 C8   C11  H23
CONECT      C10    2 C8   C26
CONECT      C11    2 C9   C27
CONECT      C12    3 C16  C24  H24
CONECT      C13    3 C17  C25  H25
CONECT      C14    3 C18  C28  H26
CONECT      C15    3 C19  C29  H27
CONECT      C16    4 C12  C22  H28  H29
CONECT      C17    4 C13  C23  H30  H31
CONECT      C18    4 C14  C20  H32  H33
CONECT      C19    4 C15  C21  H34  H35
CONECT      C20    4 C18  C26  H36  H37
CONECT      C21    4 C19  C27  H38  H39
CONECT      C22    4 C16  C28  H40  H41
CONECT      C23    4 C17  C29  H42  H43
CONECT      C24    3 C1   C2   C12
CONECT      C25    3 C3   C13  C30
CONECT      C26    3 C4   C10  C20
CONECT      C27    3 C5   C11  C21
CONECT      C28    3 C6   C14  C22
CONECT      C29    3 C7   C15  C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      C30    4 C25  H44  H45  H46
CONECT      H44    1 C30
CONECT      H45    1 C30
CONECT      H46    1 C30
END   
HET    DH7             76
HETSYN     DH7 dehydrosqualene
HETNAM     DH7 (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,
HETNAM   2 DH7 6,10,11,13,14,18,22-octaene
FORMUL      DH7    C30 H46

RESIDUE   DH8     71
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBG
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      CAB    4 CAT  HAB HABA HABB
CONECT      OAC    1 CAT
CONECT      CAH    3 CAA  CAU  HAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAN    4 CBC  CBD  HAN HANA
CONECT      CAO    4 CBF  CBK  HAO HAOA
CONECT      NAP    3 CAV  CAW HNAP
CONECT      OAQ    2 CAT  CBH
CONECT      CAT    3 CAB  OAC  OAQ
CONECT      CAU    3 CAH  CBC  CBG
CONECT      CAV    4 NAP  CBD  CBK  HAV
CONECT      CAW    3 CAK  NAP  CAX
CONECT      CAX    3 CAL  CAW  CBK
CONECT      CBC    4 CAN  CAU  CBI  HBC
CONECT      CBD    4 CAN  CAV  NBJ  HBD
CONECT      CBF    4 CAO  CBI  NBJ  HBF
CONECT      CBG    4 O1   CAU  NBJ  HBG
CONECT      CBH    4 OAQ  CBI  CBK  HBH
CONECT      CBI    4 CBC  CBF  CBH  HBI
CONECT      NBJ    3 CBD  CBF  CBG
CONECT      CBK    4 CAO  CAV  CAX  CBH
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAV    1 CAV
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    DH8             71
HETNAM     DH8 (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyrano
HETNAM   2 DH8 syloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
FORMUL      DH8    C27 H34 N2 O8

RESIDUE   DH9     91
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C2' H171 H172
CONECT      C2'    4 C17  C1'  C3'  H2'
CONECT      C1'    3 C2'  O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  O4'  C6'  H5'
CONECT      O4'    2 C5'  C23
CONECT      C23    3 O4'  O5'  C24
CONECT      O5'    1 C23
CONECT      C24    4 C23  C26  N1'  H24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      N1'    3 C24  C25 HN1'
CONECT      C25    3 N1'  O6'  H25
CONECT      O6'    1 C25
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9'  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5'    1 C5'
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN1'    1 N1'
CONECT      H25    1 C25
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    DH9             91
HETNAM     DH9 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXY
HETNAM   2 DH9 HEXADECANOIC ACID
FORMUL      DH9    C29 H55 N1 O6

RESIDUE   DHA     11
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    DHA             11
HETSYN     DHA 2,3-DIDEHYDROALANINE
HETNAM     DHA 2-AMINO-ACRYLIC ACID
FORMUL      DHA    C3 H5 N1 O2

RESIDUE   DHB     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    DHB             17
HETNAM     DHB 3,4-DIHYDROXYBENZOIC ACID
FORMUL      DHB    C7 H6 O4

RESIDUE   DHC     21
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C1'  HC3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4'  H4'
CONECT      O3'    2 C3'  H3'
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H4'    1 O4'
CONECT      H3'    1 O3'
CONECT      HO2    1 O2
END   
HET    DHC             21
HETSYN     DHC 3,4-DIHYDROXYCINNAMIC ACID
HETNAM     DHC CAFFEIC ACID
FORMUL      DHC    C9 H8 O4

RESIDUE   DHD     15
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   O51  O52
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      O51    2 C5   HO5
CONECT      O52    1 C5
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O12
CONECT      HO5    1 O51
END   
HET    DHD             15
HETNAM     DHD 2,4-DIOXO-PENTANEDIOIC ACID
FORMUL      DHD    C5 H4 O6

RESIDUE   DHE     81
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  OMB  C3B
CONECT      OMB    1 C2B
CONECT      C3B    4 C2B  CGB  CAB  C4B
CONECT      CGB    4 C3B HGB1 HGB2 HGB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    3 CAB  O1B  O2B
CONECT      O1B    1 CBB
CONECT      O2B    2 CBB  H2B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  OMC  C3C
CONECT      OMC    1 C2C
CONECT      C3C    4 C2C  CGC  CAC  C4C
CONECT      CGC    4 C3C HGC1 HGC2 HGC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    3 CAC  O1C  O2C
CONECT      O1C    1 CBC
CONECT      O2C    2 CBC  H2C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HGB1    1 CGB
CONECT     HGB2    1 CGB
CONECT     HGB3    1 CGB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      H2B    1 O2B
CONECT     HGC1    1 CGC
CONECT     HGC2    1 CGC
CONECT     HGC3    1 CGC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      H2C    1 O2C
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    DHE             81
HETNAM     DHE HEME D
FORMUL      DHE    C34 H32 Fe1 N4 O10

RESIDUE   DHF     53
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DHF             53
HETNAM     DHF DIHYDROFOLIC ACID
FORMUL      DHF    C19 H21 N7 O6

RESIDUE   DHG     70
CONECT      C1     3 C2   O1   N
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      O1     1 C1
CONECT      N      3 C1   CH2  HN
CONECT      CH1    4 CH2  O3P HH11 HH12
CONECT      CH2    4 N    CH1  CH3  HH2
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    4 CH3  CH5 HH41 HH42
CONECT      CH5    4 CH4  CH6 HH51 HH52
CONECT      CH6    4 CH5 HH61 HH62 HH63
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 CH1  P
CONECT      P      4 O1P  O2P  O3P  OG1
CONECT      OG1    2 P    CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2 HG21 HG22
CONECT      OG2    2 CG2 HOG2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN     1 N
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT      HH2    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH41    1 CH4
CONECT     HH42    1 CH4
CONECT     HH51    1 CH5
CONECT     HH52    1 CH5
CONECT     HH61    1 CH6
CONECT     HH62    1 CH6
CONECT     HH63    1 CH6
xxCONECT     HOP2    1 O2P
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HOG2    1 OG2
END   
HET    DHG             70
HETNAM     DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ES
HETNAM   2 DHG TER
FORMUL      DHG    C20 H42 N1 O6 P1

RESIDUE   DHH     27
CONECT      NP1    3 C02 HP11 HP12
CONECT      C02    4 NP1  C03  C06  H02
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H04
CONECT      O05    1 C03
CONECT      C06    4 C02  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  O1   O2   H10
CONECT      O1     2 C10  HO1
CONECT      O2     2 C10  HO2
CONECT     HP11    1 NP1
CONECT     HP12    1 NP1
CONECT      H02    1 C02
CONECT      H04    1 O04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    DHH             27
HETNAM     DHH (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID
FORMUL      DHH    C7 H15 N1 O4

RESIDUE   DHI     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    DHI             21
HETNAM     DHI D-HISTIDINE
FORMUL      DHI    C6 H10 N3 O2 1+

RESIDUE   DHJ     26
CONECT      O2     1 C3
CONECT      C3     3 O2   O4   C1
CONECT      O4     2 C3   HO4
CONECT      C1     4 C3   C7   H2   H1
CONECT      C7     4 C1   P1   H3   H7
CONECT      P1     4 C7   O6   O7   C6
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      C6     4 P1   C5   H61  H62
CONECT      C5     3 C6   O5   C4
CONECT      O5     1 C5
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     3 C4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   HO3
CONECT      HO4    1 O4
CONECT      H2     1 C1
CONECT      H3     1 C7
xxCONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H7     1 C7
END   
HET    DHJ             26
HETSYN     DHJ 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID
HETNAM     DHJ 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC AC
HETNAM   2 DHJ ID
FORMUL      DHJ    C7 H11 O7 P1

RESIDUE   DHK     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6   O5   H5
CONECT      C1     4 C2   C6   C    H1
CONECT      C6     4 C5   C1  H6C1 H6C2
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HC
CONECT      O5     2 C5   HB
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HC     1 O2
CONECT      HB     1 O5
END   
HET    DHK             22
HETNAM     DHK 3-DEHYDROSHIKIMATE
FORMUL      DHK    C7 H10 O5

RESIDUE   DHL     11
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HS     1 SG
END   
HET    DHL             11
HETSYN     DHL 2,3-DESHYDROLANTHIONINE
HETNAM     DHL 2-AMINO-ETHANETHIOL
FORMUL      DHL    C2 H7 N1 S1

RESIDUE   DHM     31
CONECT      C7     3 C6   H72  H71
CONECT      C6     3 C7   C5   H61
CONECT      C5     4 C6   C4   C10  H5
CONECT      C4     4 C5   C3   H42  H41
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     4 C2   C8   C9   O1
CONECT      C8     4 C1   H83  H82  H81
CONECT      C9     4 C1   H93  H92  H91
CONECT      C10    4 C5  H103 H102 H101
CONECT      O1     2 C1   H1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H1     1 O1
END   
HET    DHM             31
HETNAM     DHM 2,6-DIMETHYL-7-OCTEN-2-OL
FORMUL      DHM    C10 H20 O1

RESIDUE   DHN     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   OG   HD1  HD2
CONECT      OG     2 CD   HOG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HOG    1 OG
CONECT      HXT    1 OXT
END   
HET    DHN             20
HETNAM     DHN 5-HYDROXY NORVALINE
FORMUL      DHN    C5 H11 N1 O3

RESIDUE   DHO     68
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   HC7  H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24  H26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HC7    1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 O26
END   
HET    DHO             68
HETNAM     DHO DEOXYCHOLIC ACID
FORMUL      DHO    C24 H40 O4

RESIDUE   DHP     41
CONECT      N1     3 C2   C3   HN1
CONECT      C1     3 O3   C2   C4
CONECT      O3     2 C1   HO3
CONECT      C2     3 N1   C1   O2
CONECT      O2     1 C2
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     3 C1   C3   C5
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DHP             41
HETNAM     DHP 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE
FORMUL      DHP    C14 H23 N1 O3

RESIDUE   DHQ     23
CONECT      C1     3 O    N2   C8A
CONECT      O      1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C4A  H41  H42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 C5   H91  H92  H93
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DHQ             23
HETNAM     DHQ 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
FORMUL      DHQ    C10 H11 N1 O1

RESIDUE   DHR     18
CONECT      N2     1 C2
CONECT      C2     2 N2   C1
CONECT      C3     3 C4   C8   C1
CONECT      C4     3 C3   C5   H4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   H6
CONECT      C1     4 C2   C3   O1   H1
CONECT      O1     2 C1   HO1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    DHR             18
HETNAM     DHR (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
FORMUL      DHR    C8 H7 N1 O2

RESIDUE   DHS     22
CONECT      N      3 C3   HN1  HN2
CONECT      C1     3 C6   C7   C2
CONECT      C3     4 N    C4   C2   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     1 C7
CONECT      O5     1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    DHS             22
HETNAM     DHS 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
FORMUL      DHS    C7 H10 N1 O4 1-

RESIDUE   DHT     51
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    DHT             51
HETNAM     DHT 5-ALPHA-DIHYDROTESTOSTERONE
FORMUL      DHT    C19 H30 O2

RESIDUE   DHU     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    DHU             36
HETNAM     DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE
FORMUL      DHU    C9 H15 N2 O9 P1

RESIDUE   DHV     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  OG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG3    2 CB  HOG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOG3    1 OG3
CONECT      HXT    1 OXT
END   
HET    DHV             20
HETSYN     DHV D-beta-hydroxyvaline
HETNAM     DHV 3-hydroxy-D-valine
FORMUL      DHV    C5 H11 N1 O3

RESIDUE   DHY     20
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DHY             20
HETNAM     DHY 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      DHY    C8 H8 O4

RESIDUE   DHZ     30
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    DHZ             30
HETNAM     DHZ 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE
FORMUL      DHZ    C9 H14 N2 O5

RESIDUE    DI     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    DI              35
HETNAM     DI  2'-DEOXYINOSINE-5'-MONOPHOSPHATE
FORMUL      DI     C10 H13 N4 O7 P1

RESIDUE   DI0    136
CONECT      CCB    4 OBK  H1   H2   H3
CONECT      OBK    2 CCB  CAN
CONECT      CAN    4 OBK  CBQ  CAT  CAX
CONECT      CBQ    4 CAN  H4   H5   H6
CONECT      CAT    4 CAN  CAR  H7   H8
CONECT      CAX    4 CAN  OBL  CAZ  H9
CONECT      OBL    2 CAX  H10
CONECT      CAZ    4 CAX  CBU  OAV  H11
CONECT      CBU    4 CAZ  H12  H13  H14
CONECT      OAV    2 CAZ  CAR
CONECT      CAR    4 CAT  OAV  OAY  H15
CONECT      OAY    2 CAR  CAC
CONECT      CAC    4 OAY  CAJ  CAF  H16
CONECT      CAJ    4 CAC  CBP  CAH  H17
CONECT      CBP    4 CAJ  H18  H19  H20
CONECT      CAF    4 CAC  CBN  CAE  H21
CONECT      CBN    4 CAF  H22  H23  H24
CONECT      CAE    3 CAF  OBF  OAL
CONECT      OBF    1 CAE
CONECT      OAL    2 CAE  CAW
CONECT      CAW    4 OAL  CBT  CAD  H25
CONECT      CBT    4 CAW  CCF  H26  H27
CONECT      CCF    4 CBT  H28  H29  H30
CONECT      CAD    4 CAW  CBM  OBH  CAA
CONECT      CBM    4 CAD  H31  H32  H33
CONECT      OBH    2 CAD  H34
CONECT      CAA    4 CAD  CAI  OAS  H35
CONECT      CAI    4 CAA  CBO  CAK  H36
CONECT      CBO    4 CAI  H37  H38  H39
CONECT      OAS    2 CAA  CBA
CONECT      CBA    4 OAS  CBS  NAQ  H40
CONECT      CBS    4 CBA  OBW  H41  H42
CONECT      OBW    2 CBS  CCD
CONECT      CCD    4 OBW  CCC  H43  H44
CONECT      CCC    4 CCD  OBX  H45  H46
CONECT      OBX    2 CCC  CCE
CONECT      CCE    4 OBX  H47  H48  H49
CONECT      NAQ    3 CBA  CAK  H50
CONECT      CAK    4 CAI  NAQ  CBB  H52
CONECT      CBB    4 CAK  CBV  CBC  H53
CONECT      CBV    4 CBB  H54  H55  H56
CONECT      CBC    4 CBB  CAP  H57  H58
CONECT      CAP    4 CBC  CBR  OBJ  CAH
CONECT      CBR    4 CAP  H59  H60  H61
CONECT      OBJ    2 CAP  H62
CONECT      CAH    4 CAJ  CAP  OAM  H63
CONECT      OAM    2 CAH  CAB
CONECT      CAB    4 OAM  CAG  OAU  H64
CONECT      CAG    4 CAB  OBI  CAO  H65
CONECT      OBI    2 CAG  H66
CONECT      OAU    2 CAB  CBG
CONECT      CBG    4 OAU  CCA  CBD  H67
CONECT      CCA    4 CBG  H68  H69  H70
CONECT      CBD    4 CBG  CAO  H71  H72
CONECT      CAO    4 CAG  CBD  NBE  H73
CONECT      NBE    3 CAO  CBZ  CBY
CONECT      CBZ    4 NBE  H75  H76  H77
CONECT      CBY    4 NBE  H78  H79  H80
CONECT      H1     1 CCB
CONECT      H2     1 CCB
CONECT      H3     1 CCB
CONECT      H4     1 CBQ
CONECT      H5     1 CBQ
CONECT      H6     1 CBQ
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAX
CONECT      H10    1 OBL
CONECT      H11    1 CAZ
CONECT      H12    1 CBU
CONECT      H13    1 CBU
CONECT      H14    1 CBU
CONECT      H15    1 CAR
CONECT      H16    1 CAC
CONECT      H17    1 CAJ
CONECT      H18    1 CBP
CONECT      H19    1 CBP
CONECT      H20    1 CBP
CONECT      H21    1 CAF
CONECT      H22    1 CBN
CONECT      H23    1 CBN
CONECT      H24    1 CBN
CONECT      H25    1 CAW
CONECT      H26    1 CBT
CONECT      H27    1 CBT
CONECT      H28    1 CCF
CONECT      H29    1 CCF
CONECT      H30    1 CCF
CONECT      H31    1 CBM
CONECT      H32    1 CBM
CONECT      H33    1 CBM
CONECT      H34    1 OBH
CONECT      H35    1 CAA
CONECT      H36    1 CAI
CONECT      H37    1 CBO
CONECT      H38    1 CBO
CONECT      H39    1 CBO
CONECT      H40    1 CBA
CONECT      H41    1 CBS
CONECT      H42    1 CBS
CONECT      H43    1 CCD
CONECT      H44    1 CCD
CONECT      H45    1 CCC
CONECT      H46    1 CCC
CONECT      H47    1 CCE
CONECT      H48    1 CCE
CONECT      H49    1 CCE
CONECT      H50    1 NAQ
CONECT      H52    1 CAK
CONECT      H53    1 CBB
CONECT      H54    1 CBV
CONECT      H55    1 CBV
CONECT      H56    1 CBV
CONECT      H57    1 CBC
CONECT      H58    1 CBC
CONECT      H59    1 CBR
CONECT      H60    1 CBR
CONECT      H61    1 CBR
CONECT      H62    1 OBJ
CONECT      H63    1 CAH
CONECT      H64    1 CAB
CONECT      H65    1 CAG
CONECT      H66    1 OBI
CONECT      H67    1 CBG
CONECT      H68    1 CCA
CONECT      H69    1 CCA
CONECT      H70    1 CCA
CONECT      H71    1 CBD
CONECT      H72    1 CBD
CONECT      H73    1 CAO
CONECT      H75    1 CBZ
CONECT      H76    1 CBZ
CONECT      H77    1 CBZ
CONECT      H78    1 CBY
CONECT      H79    1 CBY
CONECT      H80    1 CBY
END   
HET    DI0            136
HETSYN     DI0 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10
HETSYN   2 DI0 -dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-
HETSYN   3 DI0 hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-
HETSYN   4 DI0 beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo
HETSYN   5 DI0 [11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-met
HETSYN   6 DI0 hyl-alpha-L-ribo-hexopyranoside
HETNAM     DI0 Dirithromycin
FORMUL      DI0    C42 H78 N2 O14

RESIDUE   DI1     71
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  N03 H021 H022
CONECT      N03    3 C02  C04  C08
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  N06 H051 H052
CONECT      N06    3 C05  C07  C09
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 N03  C07 H081 H082
CONECT      C09    4 N06  C10 H091 H092
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    3 C13  N21  O40
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  C28  O29
CONECT      C28    3 C22  C27  H28
CONECT      O29    2 C27  C30
CONECT      C30    3 O29  C31  C39
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 C33  C35  C39
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  N37  O38
CONECT      N37    3 C33  C36  H37
CONECT      O38    1 C36
CONECT      C39    3 C30  C34  H39
CONECT      O40    1 C20
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 C31
CONECT      H39    1 C39
CONECT      H32    1 C32
CONECT      H37    1 N37
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    DI1             71
HETNAM     DI1 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo
HETNAM   2 DI1 -2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluorometh
HETNAM   3 DI1 yl)benzamide
FORMUL      DI1    C30 H31 F3 N4 O3

RESIDUE   DI2     64
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      C6     4 C7   C8   N2   H6
CONECT      C7     3 C6   N    O2
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      C11    3 C13  N2   O3
CONECT      C12    4 C13  C20 H121 H122
CONECT      C13    4 C11  C12  N3   H13
CONECT      C14    3 C15  N3   O4
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C12  C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      N      3 C    C7   HN
CONECT      N1     3 C5  HN11 HN12
CONECT      N2     3 C6   C10  C11
CONECT      N3     3 C13  C14  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C7
CONECT      O3     1 C11
CONECT      O4     1 C14
CONECT      H      1 C
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI2             64
HETNAM     DI2 AC-(D)PHE-PRO-BOROLYS-OH
FORMUL      DI2    C21 H33 B1 N4 O5

RESIDUE   DI3     67
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   N1   N2
CONECT      C7     4 C8   C9   N3   H7
CONECT      C8     3 C7   N    O2
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N3  H111 H112
CONECT      C12    3 C14  N3   O3
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N4   H14
CONECT      C15    3 C16  N4   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    C8   HN
CONECT      N1     2 C6   HN1
CONECT      N2     3 C6  HN21 HN22
CONECT      N3     3 C7   C11  C12
CONECT      N4     3 C14  C15  HN4
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      H      1 C
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI3             67
HETNAM     DI3 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
FORMUL      DI3    C22 H34 B1 N5 O5

RESIDUE   DI4     67
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C9   N2   H7
CONECT      C8     3 C7   N    O2
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N2  H111 H112
CONECT      C12    3 C14  N2   O3
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N3   H14
CONECT      C15    3 C16  N3   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    C8   HN
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C7   C11  C12
CONECT      N3     3 C14  C15  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      H      1 C
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI4             67
HETNAM     DI4 AC-(D)PHE-PRO-BOROHOMOLYS-OH
FORMUL      DI4    C22 H35 B1 N4 O5

RESIDUE   DI5     61
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N1   H41  H42
CONECT      C6     3 C5   N    O2
CONECT      C5     4 C6   C7   N2   H5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N2   H91  H92
CONECT      C10    3 C12  N2   O3
CONECT      C11    4 C12  C19 H111 H112
CONECT      C12    4 C10  C11  N3   H12
CONECT      C13    3 C14  N3   O4
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C11  C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      N      3 C    C6   HN
CONECT      N1     3 C4  HN11 HN12
CONECT      N2     3 C5   C9   C10
CONECT      N3     3 C12  C13  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C6
CONECT      O3     1 C10
CONECT      O4     1 C13
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI5             61
HETNAM     DI5 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
FORMUL      DI5    C20 H31 B1 N4 O5

RESIDUE   DI6     20
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   N4   C6   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O5
CONECT      O5     1 C5
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8  HO10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HO10    1 O10
END   
HET    DI6             20
HETNAM     DI6 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID
FORMUL      DI6    C6 H8 N2 O4

RESIDUE   DI7     30
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CD   HB   HBA
CONECT      CD     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CD1    3 CD   CE1  CE3
CONECT      CD2    3 CD   CE2  CE4
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CE3    4 CD1  HE3 HE3A HE3B
CONECT      CE4    4 CD2  HE4 HE4A HE4B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT     HE3A    1 CE3
CONECT     HE3B    1 CE3
CONECT      HE4    1 CE4
CONECT     HE4A    1 CE4
CONECT     HE4B    1 CE4
END   
HET    DI7             30
HETNAM     DI7 2,6-dimethyl-L-tyrosine
FORMUL      DI7    C11 H15 N1 O3

RESIDUE   DI8     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 C8   CA   HN
CONECT      O      1 C
CONECT      C1     4 C2   CA   H1   H1A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 N    C7   H8   H8A
CONECT      CA     4 C    N    C1   HA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HXT    1 OXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HA     1 CA
END   
HET    DI8             24
HETNAM     DI8 (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
FORMUL      DI8    C10 H11 N1 O2

RESIDUE   DI9     35
CONECT      CAB    4 CAJ  CAC HAB1 HAB2
CONECT      CAJ    4 CAB  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAC HAL1 HAL2
CONECT      CAC    4 CAB  CAL  OAD  HAC
CONECT      OAD    2 CAC  PAE
CONECT      PAE    4 OAD  NAM  OAA  OAF
CONECT      NAM    3 PAE HAM1 HAM2
CONECT      OAA    1 PAE
CONECT      OAF    2 PAE  CAG
CONECT      CAG    4 OAF  CAH  CAN  HAG
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAO HAI1 HAI2
CONECT      CAO    4 CAI  CAN HAO1 HAO2
CONECT      CAN    4 CAG  CAO HAN1 HAN2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 CAC
CONECT     HAM1    1 NAM
CONECT     HAM2    1 NAM
CONECT      HAG    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
END   
HET    DI9             35
HETNAM     DI9 DICYCLOPENTYL PHOSPHORAMIDATE
FORMUL      DI9    C10 H20 N1 O3 P1

RESIDUE   DIA     30
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N8  HC81 HC82
CONECT      N8     3 C8  HN81 HN82
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DIA             30
HETSYN     DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAM
HETSYN   2 DIA INE
HETNAM     DIA OCTANE 1,8-DIAMINE
FORMUL      DIA    C8 H20 N2

RESIDUE   DIB     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE1  CE2
CONECT      CE1    4 ND  HE11 HE12 HE13
CONECT      CE2    4 ND  HE21 HE22 HE23
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    DIB             21
HETNAM     DIB 3-AMINO-(DIMETHYLPROPYLAMINE)
FORMUL      DIB    C5 H14 N2

RESIDUE   DIC     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   O1
CONECT      O7     1 C7
CONECT      C8     3 C3   C9   CL1
CONECT      C9     3 C8   O1   CL2
CONECT      O1     2 C7   C9
CONECT      CL1    1 C8
CONECT      CL2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DIC             17
HETNAM     DIC 3,4-DICHLOROISOCOUMARIN
FORMUL      DIC    C9 H4 Cl2 O2

RESIDUE   DID     52
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C9     3 C4   N1   N2
CONECT      N1     3 C9  HN11 HN12
CONECT      N2     2 C9   HN2
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C10  H81  H82
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C8' H111 H112
CONECT      C8'    4 C11  C7' H8'1 H8'2
CONECT      C7'    4 C8'  O1' H7'1 H7'2
CONECT      O1'    2 C7'  C1'
CONECT      C1'    3 O1'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  C9'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C9'    3 C4'  N1'  N2'
CONECT      N1'    3 C9' H1'1 H1'2
CONECT      N2'    2 C9'  H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H1     1 N2'
END   
HET    DID             52
HETNAM     DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
FORMUL      DID    C20 H26 N4 O2

RESIDUE   DIE     25
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C9     4 C10  C6   H9   H9A
CONECT      C6     3 C9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HO1    1 O1
END   
HET    DIE             25
HETNAM     DIE 2,6-diethylphenol
FORMUL      DIE    C10 H14 O1

RESIDUE   DIF     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   CL4  C5
CONECT      CL4    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3   C8   HN1
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   C14 H131 H132
CONECT      C14    3 C13  O1   O2
CONECT      O1     2 C14  HO1
CONECT      O2     1 C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO1    1 O1
END   
HET    DIF             30
HETSYN     DIF DICLOFENAC
HETNAM     DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
FORMUL      DIF    C14 H11 Cl2 N1 O2

RESIDUE   DIG     24
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   N5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N5     3 C2   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN5    1 N5
END   
HET    DIG             24
HETNAM     DIG 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL
FORMUL      DIG    C6 H13 N1 O4

RESIDUE   DIH     36
CONECT      O5'    2 C5'  H1
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C6'  C3'  H4
CONECT      C6'    4 C4'  N1'  H5   H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  N1'  H9   H10
CONECT      N1'    4 C6'  C2'  C10  H11
CONECT      C10    4 N1'  C9   H12  H13
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   N7   H14
CONECT      N7     3 C8   C5   H15
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H16
CONECT      C2     3 N1   N3   H17
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H1     1 O5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C6'
CONECT      H6     1 C6'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 N1'
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C8
CONECT      H15    1 N7
CONECT      H16    1 N1
CONECT      H17    1 C2
END   
HET    DIH             36
HETNAM     DIH 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-i
HETNAM   2 DIH um-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-on
HETNAM   3 DIH e
FORMUL      DIH    C12 H17 N4 O3 1+

RESIDUE   DII     28
CONECT      P1     4 O1   O2   O3   C7
CONECT      O1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   C3   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      O3     2 P1   C4
CONECT      C4     4 O3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 P1   H71  H72  H73
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    DII             28
HETNAM     DII METHYLPHOSPHONIC ACID DIISOPROPYL ESTER
FORMUL      DII    C7 H17 O3 P1

RESIDUE   DIJ     20
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   C7   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     3 C7   O    H6
CONECT      BR     1 C2
CONECT      C2     3 BR   C1   C3
CONECT      C1     3 C2   C    H7
CONECT      C3     3 C4   C2   H8
CONECT      C      3 C5   C1   H9
CONECT      O      1 C8
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C
END   
HET    DIJ             20
HETNAM     DIJ 3-(4-bromophenyl)propanal
FORMUL      DIJ    C9 H9 Br O

RESIDUE   DIK     46
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C9   C11  N1
CONECT      N1     3 C12  C13  HN1
CONECT      C13    3 N1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O3   O4
CONECT      O3     1 C17
CONECT      O4     2 C17  HO4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      C18    4 C2   H21  H22  H23
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN1    1 N1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HO4    1 O4
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
END   
HET    DIK             46
HETNAM     DIK 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxop
HETNAM   2 DIK entanoic acid
FORMUL      DIK    C18 H23 N1 O4

RESIDUE   DIL     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    DIL             22
HETNAM     DIL D-ISOLEUCINE
FORMUL      DIL    C6 H13 N1 O2

RESIDUE   DIM     46
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   N3   C6
CONECT      N3     3 C3   C4   C5
CONECT      C4     3 C2   N3   H4
CONECT      C5     4 N3   H51  H52  H53
CONECT      C6     3 C3   O2   N4
CONECT      O2     1 C6
CONECT      N4     3 C6   C7   HN4
CONECT      C7     3 N4   N5   C9
CONECT      N5     2 C7   C8
CONECT      C8     3 N5   N6   C11
CONECT      N6     3 C8   C9   C10
CONECT      C9     3 C7   N6   H9
CONECT      C10    4 N6  H101 H102 H103
CONECT      C11    3 C8   O3   N7
CONECT      O3     1 C11
CONECT      N7     3 C11  C12  HN7
CONECT      C12    4 N7   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  N9   N8
CONECT      N9     3 C14 HN91 HN92
CONECT      N8     3 C14 HN81 HN82
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN7    1 N7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DIM             46
HETNAM     DIM DIIMIDAZOLE LEXITROPSIN
FORMUL      DIM    C14 H20 N9 O3 1+

RESIDUE   DIN     20
CONECT      C1     3 C2   C8   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  H5
CONECT      C6     3 O1   C9   C10
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C1   C7   H8
CONECT      O1     2 C6   HO1
CONECT      O2     2 C3   HO2
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 C1   C5   C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H9     1 C9
END   
HET    DIN             20
HETNAM     DIN 1,6-DIHYDROXY NAPHTHALENE
FORMUL      DIN    C10 H8 O2

RESIDUE   DIO     14
CONECT      C1     4 C1'  O1   H11  H12
CONECT      C2     4 C2'  O1   H21  H22
CONECT      C1'    4 C1   O1' H1'1 H1'2
CONECT      C2'    4 C2   O1' H2'1 H2'2
CONECT      O1     2 C1   C2
CONECT      O1'    2 C1'  C2'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    DIO             14
HETNAM     DIO 1,4-DIETHYLENE DIOXIDE
FORMUL      DIO    C4 H8 O2

RESIDUE   DIP     34
CONECT      N      3 C1   C1'  HN
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DIP             34
HETNAM     DIP DIPENTYLAMINE
FORMUL      DIP    C10 H23 N1

RESIDUE   DIQ     33
CONECT      N1     3 CM   C2   C8
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      C2     4 N1   C    C3   H2
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      C3     4 C2   C3A  H31  H32
CONECT      C3A    4 C3   C4   C7A  H3A
CONECT      C4     4 C3A  C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C7A  H71  H72
CONECT      C7A    4 C3A  C7   C8   H7A
CONECT      C8     4 N1   C7A  H81  H82
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H3A    1 C3A
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H7A    1 C7A
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HXT    1 OXT
END   
HET    DIQ             33
HETNAM     DIQ 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
FORMUL      DIQ    C11 H19 N1 O2

RESIDUE   DIR     21
CONECT      CA     4 CB   N    C    HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      NG     3 CB   CD   HG
CONECT      CD     3 NG   NH1  NH2
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      NH1    2 CD   OH1
CONECT      NH2    3 CD  HH21 HH22
CONECT      OH1    2 NH1  HH1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG     1 NG
CONECT      HXT    1 OXT
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HH1    1 OH1
END   
HET    DIR             21
HETSYN     DIR DINOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     DIR 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE
FORMUL      DIR    C4 H10 N4 O3

RESIDUE   DIS      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    DIS              3
HETNAM     DIS DISORDERED SOLVENT
FORMUL      DIS    H2 O1

RESIDUE   DIT    104
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  HN7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C18
CONECT      C11    3 C10  C15  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C18    4 O10 H181 H182 H183
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  COX  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      C1X    3 N2X  CHX  H1X
CONECT      N2X    3 C1X  C3X  CJX
CONECT      C3X    3 N2X  C4X  H3X
CONECT      C4X    3 C3X  CCX  H4X
CONECT      C5X    3 C6X  CCX  H5X
CONECT      C6X    3 C5X  CDX  H6X
CONECT      N7X    3 CDX  CEX HN7X
CONECT      C8X    3 C9X  CEX  H8X
CONECT      C9X    3 C8X  CAX  H9X
CONECT      CAX    3 C9X  OAX  CBX
CONECT      OAX    2 CAX  CIX
CONECT      CBX    3 CAX  CFX H11X
CONECT      CCX    3 C4X  C5X  CHX
CONECT      CDX    3 C6X  N7X  CGX
CONECT      CEX    3 N7X  C8X  CFX
CONECT      CFX    3 CBX  CEX  CGX
CONECT      CGX    3 CDX  CFX  CHX
CONECT      CHX    3 C1X  CCX  CGX
CONECT      CIX    4 OAX HX81 HX82 HX83
CONECT      CJX    4 N2X  CKX HX91 HX92
CONECT      CKX    4 CJX  NLX HX01 HX02
CONECT      NLX    3 CKX  CMX  CQX
CONECT      CMX    4 NLX  CNX HX21 HX22
CONECT      CNX    4 CMX  COX HX31 HX32
CONECT      COX    4 C24  CNX  CPX H24X
CONECT      CPX    4 COX  CQX HX51 HX52
CONECT      CQX    4 NLX  CPX HX61 HX62
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H1X    1 C1X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     HN7X    1 N7X
CONECT      H8X    1 C8X
CONECT      H9X    1 C9X
CONECT     H11X    1 CBX
CONECT     HX81    1 CIX
CONECT     HX82    1 CIX
CONECT     HX83    1 CIX
CONECT     HX91    1 CJX
CONECT     HX92    1 CJX
CONECT     HX01    1 CKX
CONECT     HX02    1 CKX
CONECT     HX21    1 CMX
CONECT     HX22    1 CMX
CONECT     HX31    1 CNX
CONECT     HX32    1 CNX
CONECT     H24X    1 COX
CONECT     HX51    1 CPX
CONECT     HX52    1 CPX
CONECT     HX61    1 CQX
CONECT     HX62    1 CQX
END   
HET    DIT            104
HETNAM     DIT DITERCALINIUM
FORMUL      DIT    C46 H50 N6 O2 2+

RESIDUE   DIU     16
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    H2
CONECT      O3     2 C2   H3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 O3   C1   C3
CONECT      C3     3 C2   C4   I1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I2
CONECT      C6     3 C1   C5   H6
CONECT      I1     1 C3
CONECT      I2     1 C5
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    DIU             16
HETSYN     DIU 2-HYDROXY-3,5-DIIODOBENZOIC ACID
HETNAM     DIU 2-HYDROXY-3,5-DIIODO-BENZOIC ACID
FORMUL      DIU    C7 H4 I2 O3

RESIDUE   DIV     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HXT    1 OXT
END   
HET    DIV             19
HETNAM     DIV D-ISOVALINE
FORMUL      DIV    C5 H11 N1 O2

RESIDUE   DIW     61
CONECT      C      3 C3   C30  H
CONECT      C2     3 C3   C9   C32
CONECT      C3     3 C    C2   N7
CONECT      N7     3 C3   C8   C29
CONECT      C8     3 N7   C9   C10
CONECT      C9     4 C2   C8   C27  C28
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  N16  C19
CONECT      N16    3 C15  C17  C23
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  H22
CONECT      C23    4 N16  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  S26  H25 H25A
CONECT      S26    4 C25  O30  O31  O32
CONECT      C27    4 C9   H27 H27A H27B
CONECT      C28    4 C9   H28 H28A H28B
CONECT      C29    4 N7   H29 H29A H29B
CONECT      C30    3 C    C31  H30
CONECT      O30    2 S26 HO30
CONECT      C31    3 C30  C32  H31
CONECT      O31    1 S26
CONECT      C32    3 C2   C31  H32
CONECT      O32    1 S26
CONECT      H      1 C
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    DIW             61
HETNAM     DIW 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dih
HETNAM   2 DIW ydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
FORMUL      DIW    C26 H29 N2 O3 S1 1+

RESIDUE   DIX     29
CONECT      N      3 CM   C3   HN
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      C3     4 N    C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C1'  H11  H12
CONECT      C1'    4 C1   C2'  C5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 C1'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    DIX             29
HETNAM     DIX METHYL(CYCLOPENTYL-PROPYL)AMINE
FORMUL      DIX    C9 H19 N1

RESIDUE   DIY     29
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C6     4 N1   C5   H61  H62
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C6   C4   C1'  H5
CONECT      C1'    4 C5   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    DIY             29
HETNAM     DIY 5-BUTYLPIPERIDINE
FORMUL      DIY    C9 H19 N1

RESIDUE   DIZ     47
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   N1   H7
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      N1     3 C7   C9   C17
CONECT      C9     3 N1   O3   C10
CONECT      O3     1 C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  I1   C13
CONECT      I1     1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N2
CONECT      N2     3 C15  C16  HN2
CONECT      C16    3 N2   O4   C17
CONECT      O4     1 C16
CONECT      C17    4 N1   C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DIZ             47
HETSYN     DIZ DI-CHLORO-BENZO-DIAZEPINE
HETNAM     DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,
HETNAM   2 DIZ 2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID
FORMUL      DIZ    C23 H15 Cl2 I1 N2 O4

RESIDUE   DJ0     34
CONECT      C27    3 C28  O15  H1
CONECT      C28    4 C27  C29  H2   H3
CONECT      C29    4 C28  C30  H4   H5
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  O16
CONECT      C32    3 C31  C33  F
CONECT      C33    3 C32  C34  H6
CONECT      C34    3 C33  C35  F1
CONECT      C35    3 C30  C34  H7
CONECT      C36    4 C37  O16  H8   H9
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H10
CONECT      C39    3 C38  C40  H11
CONECT      C40    3 C39  C41  H12
CONECT      C41    3 C40  C42  H13
CONECT      C42    3 C37  C41  H14
CONECT      F      1 C32
CONECT      F1     1 C34
CONECT      O15    1 C27
CONECT      O16    2 C31  C36
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 C33
CONECT      H7     1 C35
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 C38
CONECT      H11    1 C39
CONECT      H12    1 C40
CONECT      H13    1 C41
CONECT      H14    1 C42
END   
HET    DJ0             34
HETNAM     DJ0 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
FORMUL      DJ0    C16 H14 F2 O2

RESIDUE   DJ1     80
CONECT      C15    4 N14  C16  C19  H1
CONECT      C17    4 C16  C18  H2   H3
CONECT      C20    3 C13  N22  O21
CONECT      C12    4 C13  S11  H4   H42
CONECT      N14    3 C15  C13  H5
CONECT      C16    4 C15  C17  H7   H8
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C15  C18  H11  H12
CONECT      C01    4 C02  H13  H14  H15
CONECT      C02    4 C01  C03  C04  O05
CONECT      C03    4 C02  H16  H17  H18
CONECT      C04    4 C02  H19  H20  H21
CONECT      C06    3 N08  O05  O07
CONECT      C09    4 C10  C30  N08  H22
CONECT      C10    4 C09  S11  H23  H24
CONECT      C13    4 C20  C12  N14  H25
CONECT      C23    4 C24  N22  H26  H27
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C26  N28  H30
CONECT      C29    3 C24  N28  H31
CONECT      C30    4 C09  C31  H32  H33
CONECT      C31    3 C30  C32  C35
CONECT      C32    3 C31  N33  H34
CONECT      C34    3 C35  C39  N33
CONECT      C35    3 C31  C34  C36
CONECT      C36    3 C35  C37  H35
CONECT      C37    3 C36  C38  H36
CONECT      C38    3 C37  C39  H37
CONECT      C39    3 C34  C38  H38
CONECT      N08    3 C06  C09  H39
CONECT      N22    3 C20  C23  H40
CONECT      N28    2 C27  C29
CONECT      N33    3 C32  C34  H41
CONECT      O05    2 C02  C06
CONECT      O07    1 C06
CONECT      O21    1 C20
CONECT      S11    2 C12  C10
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C12
CONECT      H5     1 N14
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C03
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C04
CONECT      H22    1 C09
CONECT      H23    1 C10
CONECT      H24    1 C10
CONECT      H25    1 C13
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C32
CONECT      H35    1 C36
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C39
CONECT      H39    1 N08
CONECT      H40    1 N22
CONECT      H41    1 N33
CONECT      H42    1 C12
END   
HET    DJ1             80
HETNAM     DJ1 tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-
HETNAM   2 DJ1 {[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-ind
HETNAM   3 DJ1 ol-3-yl)propan-2-yl]carbamate
FORMUL      DJ1    C30 H41 N5 O3 S1

RESIDUE   DJ2     34
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1'    4 C2'  N9   O4'  H2
CONECT      C2     3 N1   N3   H3
CONECT      C2'    4 C1'  C3'  O2'  H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      N6     3 C6   H9   H10
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      NAA    3 O5'  H11  H12
CONECT      O2'    2 C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  NAA
CONECT      H1     1 C8
CONECT      H2     1 C1'
CONECT      H3     1 C2
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 N6
CONECT      H10    1 N6
CONECT      H11    1 NAA
CONECT      H12    1 NAA
CONECT      H13    1 O2'
CONECT      H14    1 O3'
END   
HET    DJ2             34
HETNAM     DJ2 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azan
HETNAM   2 DJ2 yloxymethyl)oxolane-3,4-diol
FORMUL      DJ2    C10 H14 N6 O4

RESIDUE   DJ3     53
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  OAC  CAR
CONECT      OAC    2 CAU  H1
CONECT      CAR    4 CAU  CAQ  HAY  HAX
CONECT      CAQ    4 CAR  CAS  HAV  HAW
CONECT      CAS    4 CAQ  CAW  HAZ  HA0
CONECT      CAW    4 CAS  OAT  CAV  HA2
CONECT      OAT    2 CAW  CAV
CONECT      CAV    4 CAW  OAT  CAK  HA1
CONECT      CAK    3 CAV  CAG  HAK
CONECT      CAG    3 CAK  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAF  CAM  HAH
CONECT      CAM    4 CAH  CAI  HAN  HAO
CONECT      CAI    3 CAM  CAJ  HAI
CONECT      CAJ    3 CAI  CAN  HAJ
CONECT      CAN    4 CAJ  CAP  HAP  HAQ
CONECT      CAP    4 CAN  CAO  HAT  HAU
CONECT      CAO    4 CAP  CAL  HAS  HAR
CONECT      CAL    4 CAO  CAA  HAM  HAL
CONECT      CAA    4 CAL  HAC  HAB  HAA
CONECT      H1     1 OAC
CONECT      HAY    1 CAR
CONECT      HAX    1 CAR
CONECT      HAV    1 CAQ
CONECT      HAW    1 CAQ
CONECT      HAZ    1 CAS
CONECT      HA0    1 CAS
CONECT      HA2    1 CAW
CONECT      HA1    1 CAV
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAN    1 CAM
CONECT      HAO    1 CAM
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAN
CONECT      HAQ    1 CAN
CONECT      HAT    1 CAP
CONECT      HAU    1 CAP
CONECT      HAS    1 CAO
CONECT      HAR    1 CAO
CONECT      HAM    1 CAL
CONECT      HAL    1 CAL
CONECT      HAC    1 CAA
CONECT      HAB    1 CAA
CONECT      HAA    1 CAA
END   
HET    DJ3             53
HETNAM     DJ3 5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
FORMUL      DJ3    C20 H30 O3

RESIDUE   DJ4     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C7   C3
CONECT      C4     3 C3   C5   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C2   O9   H4   H5
CONECT      N8     3 C3   O10  O11
CONECT      C9     3 C10  C18  C8
CONECT      C12    3 C11  C16  C19
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      C13    4 C14  C17  N12  H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  N16  H11  H12
CONECT      C16    3 C12  C18  H13
CONECT      C17    4 C13  N16  H14  H15
CONECT      C18    3 C9   C16  H16
CONECT      C19    4 C12  F20  F21  F22
CONECT      C3     3 C2   C4   N8
CONECT      C5     3 C4   C6   N12
CONECT      C8     4 C9   N16  H17  H18
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      N12    3 C13  C5   H19
CONECT      N16    3 C15  C17  C8
CONECT      O10    1 N8
CONECT      O11    2 N8   H20
CONECT      O9     2 C7   H21
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 N12
CONECT      H21    1 O9
CONECT      H20    1 O11
END   
HET    DJ4             49
HETNAM     DJ4 [2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-[[(3~{S})-
HETNAM   2 DJ4 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]am
HETNAM   3 DJ4 ino]phenyl]methanol
FORMUL      DJ4    C19 H21 F3 N3 O3

RESIDUE   DJ5     91
CONECT      O23    2 P24  H1
CONECT      P24    4 O23  O25  O27  O1
CONECT      O25    2 P24  H2
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H3   H4
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H5   H6   H7
CONECT      C31    4 C29  H8   H9   H10
CONECT      C32    4 C29  O33  C34  H11
CONECT      O33    2 C32  H12
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H13
CONECT      C37    4 N36  C38  H14  H15
CONECT      C38    4 C37  C39  H16  H17
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H18
CONECT      C42    4 N41  C43  H19  H20
CONECT      C43    4 C42  N1   H21  H22
CONECT      C1     4 C13  C14  H23  H24
CONECT      C10    3 C11  C9   H25
CONECT      C11    3 C10  C12  H26
CONECT      C12    4 C11  C13  H27  H28
CONECT      C13    4 C1   C12  H29  H30
CONECT      C14    4 C1   C15  H31  H32
CONECT      C15    4 C14  C16  H33  H34
CONECT      C16    4 C15  H35  H36  H37
CONECT      C2     3 C3   N1   O14
CONECT      C3     4 C2   C4   H38  H39
CONECT      C4     4 C3   C5   H40  H41
CONECT      C5     4 C4   C6   H42  H43
CONECT      C6     4 C5   C7   H44  H45
CONECT      C7     4 C6   C8   H46  H47
CONECT      C8     4 C7   C9   H48  H49
CONECT      C9     4 C10  C8   H50  H51
CONECT      N1     3 C43  C2   H52
CONECT      O14    1 C2
CONECT      H1     1 O23
CONECT      H2     1 O25
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 O33
CONECT      H13    1 N36
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 N41
CONECT      H19    1 C42
CONECT      H20    1 C42
CONECT      H21    1 C43
CONECT      H22    1 C43
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C13
CONECT      H30    1 C13
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C16
CONECT      H38    1 C3
CONECT      H39    1 C3
CONECT      H40    1 C4
CONECT      H41    1 C4
CONECT      H42    1 C5
CONECT      H43    1 C5
CONECT      H44    1 C6
CONECT      H45    1 C6
CONECT      H46    1 C7
CONECT      H47    1 C7
CONECT      H48    1 C8
CONECT      H49    1 C8
CONECT      H50    1 C9
CONECT      H51    1 C9
CONECT      H52    1 N1
CONECT      O1     1 P24
END   
HET    DJ5             91
HETNAM     DJ5 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-d
HETNAM   2 DJ5 imethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethy
HETNAM   3 DJ5 l)-beta-alaninamide
FORMUL      DJ5    C27 H52 N3 O8 P

RESIDUE   DJ6     22
CONECT      C      3 C1   C4   H
CONECT      N      2 C3   C4
CONECT      O      1 C5
CONECT      S      2 C8   C9
CONECT      CL     1 C9
CONECT      C1     3 C    C2   H1
CONECT      N1     3 C2   C5   HN1
CONECT      CL1    1 C8
CONECT      C2     3 C1   N1   C3
CONECT      C3     3 N    C2   H3
CONECT      C4     3 C    N    H4
CONECT      C5     3 O    N1   C6
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S    CL1  C7
CONECT      C9     3 S    CL   C6
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
END   
HET    DJ6             22
HETNAM     DJ6 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide
FORMUL      DJ6    C10 H6 Cl2 N2 O1 S1

RESIDUE   DJ8     60
CONECT      N1     3 C8   C9   H1
CONECT      C7     4 C6   N    H2   H3
CONECT      C8     3 N1   O    N
CONECT      N2     3 C18  C19  H4
CONECT      C9     3 N1   C14  C10
CONECT      O1     2 C14  C15
CONECT      C1     3 C6   C2   C
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C7   C1   C5
CONECT      N3     3 N4   C24  C21
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C4   C2   CL
CONECT      C2     3 C1   C3   H7
CONECT      N4     2 N3   C22
CONECT      O      1 C8
CONECT      N      3 C7   C8   H8
CONECT      CL     1 C3
CONECT      C      4 C1   H9   H10  H11
CONECT      C14    3 C9   O1   C13
CONECT      C13    3 C14  C12  H12
CONECT      C15    4 O1   C16  H13  H14
CONECT      C16    4 C15  O2   H15  H16
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   C18  H17  H18
CONECT      C18    4 N2   C17  H19  H20
CONECT      C19    3 N2   N5   C20
CONECT      N5     2 C19  C24
CONECT      C24    3 N3   N5   C23
CONECT      C21    3 N3   C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C23    3 C24  C22  C12
CONECT      C22    3 N4   C23  H23
CONECT      C12    3 C13  C23  C11
CONECT      C11    3 C12  C10  H24
CONECT      C10    3 C9   C11  H25
CONECT      H1     1 N1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 N
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C11
CONECT      H25    1 C10
END   
HET    DJ8             60
HETNAM     DJ8 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-1
HETNAM   2 DJ8 3,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]d
HETNAM   3 DJ8 ocosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea
FORMUL      DJ8    C25 H25 Cl N6 O3

RESIDUE   DJ9     50
CONECT      C1     4 O1   H1   H2   H3
CONECT      C10    3 C20  C9   N2
CONECT      C11    3 C12  N2   N4
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C17  N3
CONECT      C15    3 C16  N3   H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C12  C18  H8
CONECT      C2     3 C22  C3   O1
CONECT      C20    3 C10  C7   N4
CONECT      C21    3 C22  C6   H9
CONECT      C22    3 C2   C21  O3
CONECT      C23    4 O3   H10  H11  H12
CONECT      C3     3 C2   C5   O2
CONECT      C4     4 O2   H13  H14  H15
CONECT      C5     3 C3   C6   H16
CONECT      C6     3 C21  C5   C7
CONECT      C7     3 C20  C6   N1
CONECT      C8     3 C9   N1   H17
CONECT      C9     3 C10  C8   H18
CONECT      N1     2 C7   C8
CONECT      N2     3 C10  C11  H19
CONECT      N3     3 C14  C15  H20
CONECT      N4     2 C11  C20
CONECT      O1     2 C1   C2
CONECT      O2     2 C3   C4
CONECT      O3     2 C22  C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 N2
CONECT      H20    1 N3
END   
HET    DJ9             50
HETNAM     DJ9 2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo
HETNAM   2 DJ9 [4,5-c]pyridine
FORMUL      DJ9    C23 H20 N4 O3

RESIDUE   DJB     34
CONECT      C11    4 C10  H1A  H2A  H3A
CONECT      C10    3 C11  O10  N2
CONECT      O10    1 C10
CONECT      N2     3 C10  C2   H4A
CONECT      C2     4 N2   C3   C1   H2
CONECT      C13    4 C12  H6   H7   H8
CONECT      C12    3 C13  O12  O3
CONECT      O12    1 C12
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C12  C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
CONECT      H1A    1 C11
CONECT      H2A    1 C11
CONECT      H3A    1 C11
CONECT      H4A    1 N2
CONECT      H2     1 C2
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HO6B    1 O6B
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    DJB             34
HETSYN     DJB alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid; 3
HETSYN   2 DJB -O-acetyl-2-acetamido-2-deoxy-alpha-D-galacturonic acid
HETSYN   3 DJB ; 3-O-acetyl-2-acetamido-2-deoxy-D-galacturonic acid; 3
HETSYN   4 DJB -O-acetyl-2-acetamido-2-deoxy-galacturonic acid
HETNAM     DJB 3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galactopyranuron
HETNAM   2 DJB ic acid
FORMUL      DJB    C10 H15 N1 O8

RESIDUE   DJC     33
CONECT      C27    3 C28  O15  H1
CONECT      C28    4 C27  C29  H2   H3
CONECT      C29    4 C28  C30  H4   H5
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H6
CONECT      C32    3 C31  C33  H7
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H8
CONECT      C35    3 C30  C34  H9
CONECT      C36    3 C33  C37  C41
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H10
CONECT      C39    3 C38  C40  H11
CONECT      C40    3 C39  C41  F
CONECT      C41    3 C36  C40  H12
CONECT      C42    4 C37  F1   F2   F3
CONECT      F      1 C40
CONECT      F1     1 C42
CONECT      F2     1 C42
CONECT      F3     1 C42
CONECT      O15    1 C27
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 C31
CONECT      H7     1 C32
CONECT      H8     1 C34
CONECT      H9     1 C35
CONECT      H10    1 C38
CONECT      H11    1 C39
CONECT      H12    1 C41
END   
HET    DJC             33
HETNAM     DJC 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]prop
HETNAM   2 DJC anal
FORMUL      DJC    C16 H12 F4 O1

RESIDUE   DJD     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  C07
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  N03  N05
CONECT      C07    3 CZ   N04  N06
CONECT      N03    2 C02  N04
CONECT      N04    2 C07  N03
CONECT      N05    2 C02  N06
CONECT      N06    2 C07  N05
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    DJD             32
HETNAM     DJD 4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
FORMUL      DJD    C12 H13 N5 O2

RESIDUE   DJE     29
CONECT      C11    4 C10  H1A  H2A  H3A
CONECT      C10    3 C11  O10  N2
CONECT      O10    1 C10
CONECT      N2     3 C10  C2   H4A
CONECT      O1     2 C1   HO1
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      O5     2 C5   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      H1A    1 C11
CONECT      H2A    1 C11
CONECT      H3A    1 C11
CONECT      H4A    1 N2
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HO6B    1 O6B
CONECT      H1     1 C1
END   
HET    DJE             29
HETSYN     DJE alpha-D-2-N-acetylgalactosaminuronic acid; 2-acetamido-
HETSYN   2 DJE 2-deoxy-alpha-D-galacturonic acid; 2-acetamido-2-deoxy-
HETSYN   3 DJE D-galacturonic acid; 2-acetamido-2-deoxy-galacturonic a
HETSYN   4 DJE cid
HETNAM     DJE 2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid
FORMUL      DJE    C8 H13 N1 O7

RESIDUE   DJF     61
CONECT      B      4 O1   C12  O2'  O3'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  H10 H10A
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20 HO21
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    DJF             61
HETNAM     DJF [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylprop
HETNAM   2 DJF oxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-
HETNAM   3 DJF 3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien
HETNAM   4 DJF e]-8-yl]methyl dihydrogen phosphate
FORMUL      DJF    C20 H24 B1 N5 O10 P1 1-

RESIDUE   DJH     60
CONECT      C4     3 C8   C3   N5
CONECT      C7     3 C8   N6   H1
CONECT      C8     3 C4   C7   C9
CONECT      C10    3 N12  C1   O11
CONECT      N12    3 C10  C13  C17
CONECT      C13    4 N12  C14  H2   H3
CONECT      C15    4 C21  C14  C16  C18
CONECT      C17    4 N12  C16  H4   H5
CONECT      C21    3 C15  N20  O22
CONECT      C24    3 C23  O25  N26
CONECT      C28    4 C27  F29  F30  F31
CONECT      C1     3 C10  C2   C9
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C2   H7
CONECT      N5     3 C4   N6   H8
CONECT      N6     2 C7   N5
CONECT      C9     3 C8   C1   H9
CONECT      O11    1 C10
CONECT      C14    4 C13  C15  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C18    3 C15  C19  C35
CONECT      C19    3 C18  N20  C32
CONECT      N20    3 C21  C19  C23
CONECT      O22    1 C21
CONECT      C23    4 C24  N20  H14  H15
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H16
CONECT      C27    4 C28  N26  H17  H18
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      C32    3 C19  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  C35  H21
CONECT      C35    3 C18  C34  C36
CONECT      C36    4 C35  H22  H23  H24
CONECT      H1     1 C7
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 N5
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 N26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C36
END   
HET    DJH             60
HETNAM     DJH 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanyli
HETNAM   2 DJH dene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tr
HETNAM   3 DJH is(fluoranyl)ethyl]ethanamide
FORMUL      DJH    C25 H24 F3 N5 O3

RESIDUE   DJJ     46
CONECT      C4     3 N4   C5   N3
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H13
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  C3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H14
CONECT      C3B    4 PB   CL1  PG   H15
CONECT      CL1    1 C3B
CONECT      PG     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H16
CONECT      O2G    2 PG   H17
CONECT      O3G    1 PG
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O1B
CONECT      H15    1 C3B
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2G
END   
HET    DJJ             46
HETNAM     DJJ 5'-O-[(R)-{[(R)-[(S)-chloro(phosphono)methyl](hydroxy)p
HETNAM   2 DJJ hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
FORMUL      DJJ    C10 H17 Cl1 N3 O12 P3

RESIDUE   DJK     36
CONECT      C51    3 C11 H511 H512
CONECT      C11    3 C51  C10 H111
CONECT      C10    3 C11  O61  N11
CONECT      O61    1 C10
CONECT      N11    3 C10  C9  HN11
CONECT      C9     3 N11  C8   C13
CONECT      C8     3 C9   C7   H8
CONECT      C13    3 C9   C17  H13
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C7   N2
CONECT      C7     3 C8   C18  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C19
CONECT      C19    3 N3   N2   H19
CONECT      N2     2 C18  C19
CONECT      N1     3 C6   C5   HN1
CONECT      C5     3 N1   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C20    3 C5   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C3   H22
CONECT      C3     3 C4   C22  BR
CONECT      BR     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H111    1 C11
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DJK             36
HETNAM     DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
FORMUL      DJK    C17 H13 Br1 N4 O1

RESIDUE   DJL     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  CL1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C30
CONECT      C13    3 C8   C12  F23
CONECT      CL1    1 C9
CONECT      N20    4 C30 HN20 HN2A HN2B
CONECT      C22    4 C23  H22 H22A H22B
CONECT      C23    4 C22  C30  H23 H23A
CONECT      F23    1 C13
CONECT      C30    4 C12  N20  C23  H30
CONECT      H30    1 C30
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT     HN2B    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
END   
HET    DJL             35
HETNAM     DJL (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-amin
HETNAM   2 DJL ium
FORMUL      DJL    C15 H16 Cl1 F1 N1 O1 1+

RESIDUE   DJM     34
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  H5   H6   H7
CONECT      C06    3 C04  C07  H8
CONECT      C07    3 C06  C08  N09
CONECT      C08    3 C02  C07  H9
CONECT      C10    3 C11  N09  H10
CONECT      C11    3 C10  N12  H11
CONECT      C13    3 N09  N12  S14
CONECT      C15    4 C16  S14  H12  H13
CONECT      C16    3 C15  N18  O17
CONECT      N09    3 C07  C10  C13
CONECT      N12    2 C11  C13
CONECT      N18    3 C16  O19  H14
CONECT      O17    1 C16
CONECT      O19    2 N18  H15
CONECT      S14    2 C13  C15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N18
CONECT      H15    1 O19
END   
HET    DJM             34
HETNAM     DJM 2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N
HETNAM   2 DJM -hydroxyacetamide
FORMUL      DJM    C13 H15 N3 O2 S1

RESIDUE   DJN     30
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N2
CONECT      C8     4 C7   H1   H2   H3
CONECT      N2     3 C7   C2   H4
CONECT      C2     4 N2   C3   C1   H5
CONECT      C3     4 C2   O3   C4   H6
CONECT      O3     2 C3   H7
CONECT      C4     4 C3   O4   C5   H8
CONECT      O4     2 C4   H9
CONECT      C5     4 C4   C6   N5   H10
CONECT      C6     4 C5   O6   H11  H12
CONECT      O6     2 C6   H13
CONECT      N5     3 C5   C1   H14
CONECT      C1     4 C2   N5   H16  H17
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C4
CONECT      H9     1 O4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O6
CONECT      H14    1 N5
CONECT      H16    1 C1
CONECT      H17    1 C1
END   
HET    DJN             30
HETSYN     DJN 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin; DGJNAc
HETNAM     DJN N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid
HETNAM   2 DJN in-3-yl]acetamide
FORMUL      DJN    C8 H16 N2 O4

RESIDUE   DJO     38
CONECT      CAE    4 CAF  CAI  NAD  H1
CONECT      CAF    4 CAE  CAG  H2   H3
CONECT      CAG    3 CAF  CAH  CAJ
CONECT      CAH    3 CAG  CAK  NAD
CONECT      CAI    4 CAE  OAA  H4   H5
CONECT      CAJ    3 CAG  CAM  H6
CONECT      CAK    3 CAH  CAN  H7
CONECT      CAL    3 NAD  OAB  OAC
CONECT      CAM    3 CAJ  CAN  H8
CONECT      CAN    3 CAK  CAM  H9
CONECT      CAO    4 CAP  OAB  H10  H11
CONECT      CAP    3 CAO  CAQ  CAR
CONECT      CAQ    3 CAP  CAS  H12
CONECT      CAR    3 CAP  CAT  H13
CONECT      CAS    3 CAQ  CAU  H14
CONECT      CAT    3 CAR  CAU  H15
CONECT      CAU    3 CAS  CAT  H16
CONECT      NAD    3 CAE  CAH  CAL
CONECT      OAA    2 CAI  H17
CONECT      OAB    2 CAL  CAO
CONECT      OAC    1 CAL
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAQ
CONECT      H13    1 CAR
CONECT      H14    1 CAS
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 OAA
END   
HET    DJO             38
HETSYN     DJO Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate
HETNAM     DJO (phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole
HETNAM   2 DJO -1-carboxylate
FORMUL      DJO    C17 H17 N1 O3

RESIDUE   DJP     11
CONECT      C3     3 N1   C    H2
CONECT      C2     3 O    N    N1
CONECT      C1     3 N    C    H
CONECT      O      2 C2   H3
CONECT      N      2 C2   C1
CONECT      N1     2 C3   C2
CONECT      C      3 C3   C1   F
CONECT      F      1 C
CONECT      H2     1 C3
CONECT      H      1 C1
CONECT      H3     1 O
END   
HET    DJP             11
HETNAM     DJP 5-fluoropyrimidin-2-ol
FORMUL      DJP    C4 H3 F1 N2 O1

RESIDUE   DJQ     64
CONECT      C4     3 C2   N5   N8
CONECT      C7     3 O6   N8   C9
CONECT      C13    4 C12  C14  H1   H2
CONECT      C17    4 C12  C16  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  N27
CONECT      C24    3 C19  C23  H7
CONECT      C1     4 C2   C3   H8   H9
CONECT      C2     4 C4   C1   C3   H10
CONECT      C3     4 C1   C2   H11  H12
CONECT      N5     2 C4   O6
CONECT      O6     2 C7   N5
CONECT      N8     2 C4   C7
CONECT      C9     4 C7   N10  H13  H14
CONECT      N10    3 C9   C11  C30
CONECT      C11    3 N10  C12  O37
CONECT      C12    4 C13  C17  C11  N29
CONECT      C14    4 C13  N15  H15  H16
CONECT      N15    3 C14  C16  C18
CONECT      C16    4 C17  N15  H17  H18
CONECT      C18    3 N15  C19  O28
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  C25
CONECT      C25    3 C23  N26  H19
CONECT      N26    2 C25  N27
CONECT      N27    3 C22  N26  H20
CONECT      O28    1 C18
CONECT      N29    3 C12  C30  C31
CONECT      C30    4 N10  N29  H21  H22
CONECT      C31    3 N29  C32  C36
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C33  C35  H25
CONECT      C35    3 C34  C36  H26
CONECT      C36    3 C31  C35  H27
CONECT      O37    1 C11
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C25
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C35
CONECT      H27    1 C36
CONECT      H20    1 N27
END   
HET    DJQ             64
HETNAM     DJQ 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}
HETNAM   2 DJQ -indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]d
HETNAM   3 DJQ ecan-4-one
FORMUL      DJQ    C27 H27 N7 O3

RESIDUE   DJR     77
CONECT      C      4 C27  C1   C5   H
CONECT      O      2 C27  C3
CONECT      C27    4 C    O    O9   H27
CONECT      O9     2 C27  C2
CONECT      C2     4 O9   C1   H21 H22A
CONECT      C1     4 C    C2  H11A H12A
CONECT      C3     4 O    C5   H31  H32
CONECT      C5     4 C    C3   O4   H5
CONECT      O4     2 C5   C4
CONECT      C4     3 O4   O5   N1
CONECT      O5     1 C4
CONECT      N1     3 C4   C6   HN1
CONECT      C6     4 N1   C8   C7   H6
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C11  C10
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C12  H14
CONECT      C12    3 C14  C10  H12
CONECT      C10    3 C9   C12  H10
CONECT      C7     4 C6   O6   C15  H7
CONECT      O6     2 C7   HO6
CONECT      C15    4 C7   N2  H151 H152
CONECT      N2     3 C15  S    C16
CONECT      S      4 N2   O8   O7   C18
CONECT      O8     1 S
CONECT      O7     1 S
CONECT      C18    3 S    C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  O1   C20
CONECT      O1     2 C21  C26
CONECT      C26    4 O1  H261 H262 H263
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  C25  C24  H17
CONECT      C25    4 C17 H251 H252 H253
CONECT      C24    4 C17 H241 H242 H243
CONECT      H      1 C
CONECT      H27    1 C27
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    DJR             77
HETNAM     DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-
HETNAM   2 DJR BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]
HETNAM   3 DJR AMINO}PROPYL]CARBAMATE
FORMUL      DJR    C28 H38 N2 O8 S1

RESIDUE   DJS     67
CONECT      C6     3 C5   N7   S16
CONECT      N1     3 C2   C20  H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C2   C9
CONECT      C2     3 N1   C4   O3
CONECT      O3     1 C2
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   N10
CONECT      C9     3 C4   C8   H3
CONECT      N10    3 C8   C11  H4
CONECT      C11    4 N10  C13  C14  H5
CONECT      C13    4 C11  H6   H7   H8
CONECT      C14    4 C11  C15  H9   H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      S16    4 C6   O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    4 S16  H14  H15  H16
CONECT      C20    4 N1   C22  C31  H17
CONECT      C22    4 C20  O24  C25  H18
CONECT      O24    2 C22  H19
CONECT      C25    4 C22  C27  N30  H20
CONECT      C27    4 C25  C28  H21  H22
CONECT      C28    4 C27  C29  H23  H24
CONECT      C29    4 C28  N30  H25  H26
CONECT      N30    3 C25  C29  H27
CONECT      C31    4 C20  C32  H29  H30
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C33  C35  H32
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C35  C37  H34
CONECT      C37    3 C32  C36  H35
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 N10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 O24
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 N30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C37
END   
HET    DJS             67
HETNAM     DJS 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-pheny
HETNAM   2 DJS l-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfony
HETNAM   3 DJS l)pyridine-4-carboxamide
FORMUL      DJS    C24 H34 N4 O4 S1

RESIDUE   DJT     60
CONECT      C1     4 C2   N10  C13  H1
CONECT      C2     3 C1   N3   O6
CONECT      CL2    1 C16
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C7   C8
CONECT      C5     3 C4   N9   H5
CONECT      O6     1 C2
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C4   C7   H8   H8A
CONECT      N9     2 C5   HN9
CONECT      N10    3 C1   C11  C24
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  S14  H12
CONECT      C13    4 C1   C12  H13 H13A
CONECT      S14    4 C12  C15  O22  O23
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 CL2  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O22    1 S14
CONECT      O23    1 S14
CONECT      C24    3 N10  O25  C27
CONECT      O25    1 C24
CONECT      C26    4 C27  C28  H26 H26A
CONECT      C27    4 C24  C26  C28  C33
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    3 C30  C34  H29
CONECT      C30    3 C29  C31  F35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C27  C32  C34
CONECT      C34    3 C29  C33  H34
CONECT      F35    1 C30
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      HN9    1 N9
END   
HET    DJT             60
HETNAM     DJT (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl
HETNAM   2 DJT )cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyr
HETNAM   3 DJT rolidine-2-carboxamide
FORMUL      DJT    C25 H25 Cl1 F1 N3 O4 S1

RESIDUE   DJU     41
CONECT      CAD    3 CAE  CAG  CAH
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAF    3 CAE  CAJ  NAB
CONECT      CAG    4 CAD  NAC  HAH  HAG
CONECT      CAH    3 CAD  NAB  HAI
CONECT      CAI    3 CAE  CAK  HAJ
CONECT      CAJ    3 CAF  CAL  HAK
CONECT      CAK    3 CAI  CAL  OAA
CONECT      CAL    3 CAJ  CAK  HAL
CONECT      CAM    4 NAC  HAN  HAM  HAO
CONECT      CAN    4 NAC  HAQ  HAP  HAR
CONECT      CAO    4 CAP  OAA  HAS  HAT
CONECT      CAP    3 CAO  CAQ  CAR
CONECT      CAQ    3 CAP  CAS  HAU
CONECT      CAR    3 CAP  CAT  HAV
CONECT      CAS    3 CAQ  CAU  HAW
CONECT      CAT    3 CAR  CAU  HAX
CONECT      CAU    3 CAS  CAT  HAY
CONECT      NAB    3 CAF  CAH  HAB
CONECT      NAC    3 CAG  CAM  CAN
CONECT      OAA    2 CAK  CAO
CONECT      HAH    1 CAG
CONECT      HAG    1 CAG
CONECT      HAI    1 CAH
CONECT      HAJ    1 CAI
CONECT      HAK    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAM
CONECT      HAM    1 CAM
CONECT      HAO    1 CAM
CONECT      HAQ    1 CAN
CONECT      HAP    1 CAN
CONECT      HAR    1 CAN
CONECT      HAS    1 CAO
CONECT      HAT    1 CAO
CONECT      HAU    1 CAQ
CONECT      HAV    1 CAR
CONECT      HAW    1 CAS
CONECT      HAX    1 CAT
CONECT      HAY    1 CAU
CONECT      HAB    1 NAB
END   
HET    DJU             41
HETSYN     DJU 5-Benzyloxygramine
HETNAM     DJU N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanami
HETNAM   2 DJU ne
FORMUL      DJU    C18 H20 N2 O1

RESIDUE   DJV     61
CONECT      O1     1 C7
CONECT      C7     3 O1   C18  N2
CONECT      O2     2 C21  H32
CONECT      C6     3 C3   C2   F2
CONECT      C1     3 C5   C4   H1
CONECT      N1     3 C14  C17  H30
CONECT      C5     3 C1   C3   F1
CONECT      C4     3 C1   C2   C19
CONECT      C3     3 C6   C5   H3
CONECT      C2     3 C6   C4   H2
CONECT      C8     4 C9   C10  H5   H4
CONECT      C9     4 C8   C11  H7   H6
CONECT      C10    4 C8   C12  H9   H8
CONECT      C11    4 C9   C15  H11  H10
CONECT      C12    4 C10  C15  H13  H12
CONECT      C13    4 C16  C17  H14  H15
CONECT      C14    4 N1   C16  H17  H16
CONECT      C15    4 C11  C12  C20  H18
CONECT      C16    4 C13  C14  O3   H19
CONECT      C17    4 N1   C13  C21  H20
CONECT      C18    4 C7   H22  H21  H23
CONECT      C19    4 C4   C22  H25  H24
CONECT      C20    4 C15  O3   H26  H27
CONECT      C21    4 O2   C17  C22  H28
CONECT      C22    4 C19  C21  N2   H29
CONECT      N2     3 C7   C22  H31
CONECT      O3     2 C16  C20
CONECT      F1     1 C5
CONECT      F2     1 C6
CONECT      H32    1 O2
CONECT      H1     1 C1
CONECT      H30    1 N1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C8
CONECT      H4     1 C8
CONECT      H7     1 C9
CONECT      H6     1 C9
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H17    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H22    1 C18
CONECT      H21    1 C18
CONECT      H23    1 C18
CONECT      H25    1 C19
CONECT      H24    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H31    1 N2
END   
HET    DJV             61
HETNAM     DJV N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2
HETNAM   2 DJV -yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetam
HETNAM   3 DJV ide
FORMUL      DJV    C22 H32 F2 N2 O3

RESIDUE   DJW     67
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N7   C23
CONECT      C8     4 N7   C9   H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C20    3 C22  N7   O21
CONECT      C22    4 C20  C23  C25  C40
CONECT      C26    4 C25  N27  H7   H8
CONECT      C28    3 N27  O29  C30
CONECT      C1     4 O2   H9   H10  H11
CONECT      O2     2 C1   C3
CONECT      C3     3 C4   O2   N24
CONECT      N7     3 C6   C8   C20
CONECT      C9     3 C8   N10  O19
CONECT      N10    3 C9   C11  C18
CONECT      C11    4 N10  C12  C16  H12
CONECT      C12    4 C11  F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      C16    4 C17  C11  H13  H14
CONECT      C18    4 C17  N10  H15  H16
CONECT      O19    1 C9
CONECT      O21    1 C20
CONECT      C23    3 C6   C22  N24
CONECT      N24    2 C3   C23
CONECT      C25    4 C22  C26  H17  H18
CONECT      N27    3 C26  C28  C39
CONECT      O29    1 C28
CONECT      C30    3 C28  C31  C38
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C32  N34  C37
CONECT      N34    3 C33  N35  H21
CONECT      N35    2 N34  C36
CONECT      C36    3 N35  C37  H22
CONECT      C37    3 C33  C36  C38
CONECT      C38    3 C30  C37  H23
CONECT      C39    4 N27  C40  H24  H25
CONECT      C40    4 C22  C39  H26  H27
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C11
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 N34
CONECT      H22    1 C36
CONECT      H23    1 C38
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C40
END   
HET    DJW             67
HETNAM     DJW 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidany
HETNAM   2 DJW lidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]et
HETNAM   3 DJW hyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-on
HETNAM   4 DJW e
FORMUL      DJW    C27 H27 F3 N6 O4

RESIDUE   DJX     50
CONECT      C10    4 C11  N9   H1   H20
CONECT      N12    3 C13  C15  C11
CONECT      C13    4 N12  C14  H2   H21
CONECT      C15    4 N12  C16  H3   H4
CONECT      C17    3 N8   N21  S18
CONECT      C20    3 C19  N21  H5
CONECT      C22    3 C19  C23  C27
CONECT      C24    3 C23  N25  H6
CONECT      C26    3 C27  N25  H7
CONECT      C1     3 C2   N6   N8
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   N4   N9
CONECT      C5     3 C7   N4   N6
CONECT      C7     4 C5   H9   H10  H11
CONECT      C11    4 C10  N12  H12  H22
CONECT      C14    4 C13  N9   H13  H23
CONECT      C16    4 C15  H14  H15  H16
CONECT      C19    3 C20  C22  S18
CONECT      C23    3 C22  C24  H17
CONECT      C27    3 C22  C26  H18
CONECT      N4     2 C3   C5
CONECT      N6     2 C1   C5
CONECT      N8     3 C17  C1   H19
CONECT      N9     3 C10  C3   C14
CONECT      N21    2 C17  C20
CONECT      N25    2 C24  C26
CONECT      S18    2 C17  C19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C2
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 N8
CONECT      H20    1 C10
CONECT      H21    1 C13
CONECT      H22    1 C11
CONECT      H23    1 C14
END   
HET    DJX             50
HETSYN     DJX 6-(4-ethylpiperazin-1-yl)-2-methyl-N-(5-(pyridin-4-yl)t
HETSYN   2 DJX hiazol-2-yl)pyrimidin-4-amine
HETNAM     DJX N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5
HETNAM   2 DJX -pyridin-4-yl-1,3-thiazol-2-amine
FORMUL      DJX    C19 H23 N7 S1

RESIDUE   DJY     65
CONECT      C01    4 O02 H013 H012 H011
CONECT      C04    3 C03  C05 H041
CONECT      C06    3 C07  C11  C05
CONECT      C07    3 C06  C08 H071
CONECT      C09    3 C10  C08 H091
CONECT      C10    3 C09 H101 H102
CONECT      C11    3 C06  O12  N13
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C18  C20  C16
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    3 C17  N21  N22
CONECT      N21    3 C20 H212 H211
CONECT      C23    3 C24  C28  C05
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C32  C25  N27
CONECT      C28    3 C23  C29  N27
CONECT      C29    3 C28  O30  O31
CONECT      C32    3 C26  N34  O33
CONECT      N34    3 C32  C35 H341
CONECT      C35    4 N34  C36 H352 H351
CONECT      C38    4 C36  C37 H382 H381
CONECT      O02    2 C01  C03
CONECT      C03    3 C04  O02  C08
CONECT      C05    3 C04  C06  C23
CONECT      C08    3 C07  C09  C03
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 H131
CONECT      C16    3 C15  C17 H161
CONECT      N22    2 C20  H1
CONECT      C25    3 C24  C26 H251
CONECT      N27    2 C26  C28
CONECT      O30    1 C29
CONECT      O31    2 C29  H3
CONECT      O33    1 C32
CONECT      C36    4 C35  C38  C37 H361
CONECT      C37    4 C38  C36 H372 H371
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H212    1 N21
CONECT     H241    1 C24
CONECT     H341    1 N34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H131    1 N13
CONECT     H161    1 C16
CONECT      H1     1 N22
CONECT     H251    1 C25
CONECT      H3     1 O31
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H211    1 N21
END   
HET    DJY             65
HETNAM     DJY 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-met
HETNAM   2 DJY hoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-
HETNAM   3 DJY carboxylic acid
FORMUL      DJY    C28 H27 N5 O5

RESIDUE   DJZ     64
CONECT      O1     2 C2   C8
CONECT      C2     3 O1   N3   C7
CONECT      N3     2 C2   C6
CONECT      N4     2 C5   C6
CONECT      C5     3 N4   C7   H5
CONECT      C6     3 N3   N4   N17
CONECT      C7     3 C2   C5   H7
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C9   H15 H15A H15B
CONECT      C16    2 C11  N24
CONECT      N17    3 C6   C18 HN17
CONECT      C18    4 N17  C19  C23  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C22  C25
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 C18  C22  H23 H23A
CONECT      N24    1 C16
CONECT      C25    4 N21  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  S32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      S32    4 C29  O33  O34  C35
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C35    4 S32  H35 H35A H35B
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    DJZ             64
HETNAM     DJZ 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperi
HETNAM   2 DJZ din-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
FORMUL      DJZ    C26 H29 N5 O3 S1

RESIDUE   DK0     22
CONECT      C14    3 C15  C13  H1
CONECT      C15    3 C14  C16  H2
CONECT      C11    3 C12  C02  C16
CONECT      C13    3 C14  C12  H3
CONECT      C12    3 C11  C13  H4
CONECT      C2     4 C04  H5   H6   H7
CONECT      C02    4 C11  C04  H8   H9
CONECT      C04    4 C2   C02  O1   H10
CONECT      C16    3 C15  C11  H11
CONECT      O1     2 C04  H12
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C13
CONECT      H4     1 C12
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 C04
CONECT      H11    1 C16
CONECT      H12    1 O1
END   
HET    DK0             22
HETNAM     DK0 (2~{R})-1-phenylpropan-2-ol
FORMUL      DK0    C9 H12 O1

RESIDUE   DK1     21
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   N1   C3
CONECT      N1     2 C1   C10
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   CL2  C7
CONECT      CL2    1 C8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    1 C6
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   O3   C3
CONECT      O3     2 C4   HO3
CONECT      C3     3 C1   C4   H3
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      H3     1 C3
END   
HET    DK1             21
HETSYN     DK1 DCKA; 5,7-DICHLOROKYNURENIC ACID
HETNAM     DK1 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID
FORMUL      DK1    C10 H5 Cl2 N O3

RESIDUE   DK2     39
CONECT      O11    1 C7
CONECT      C7     3 O11  C5   N8
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C23
CONECT      C23    3 C2   O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 C4   N8   O10
CONECT      O10    1 C9
CONECT      C12    4 N8   C13  C16  H12
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13 HO14
CONECT      O15    1 C13
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O26  C21
CONECT      O26    2 C20 HO26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     HO24    1 O24
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HO26    1 O26
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DK2             39
HETNAM     DK2 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOIS
HETNAM   2 DK2 OINDOLINE-5-CARBOXYLIC ACID
FORMUL      DK2    C18 H13 N1 O7

RESIDUE   DK3     42
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 O1   H13 H13A H13B
CONECT      C11    4 C12  C10  H11 H11A
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C13  C1
CONECT      O2     1 C1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    DK3             42
HETNAM     DK3 methyl (3S)-3-hydroxydodecanoate
FORMUL      DK3    C13 H26 O3

RESIDUE   DK4     32
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   F8   C9
CONECT      F8     1 C8
CONECT      C9     3 N2   C8   O9
CONECT      O9     1 C9
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
END   
HET    DK4             32
HETSYN     DK4 1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine
HETSYN   2 DK4 -2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-D-glucosyl)-5-fl
HETSYN   3 DK4 uoropyrimidine-2,4(1H,3H)-dione; 1-(3-deoxy-3-fluoro-gl
HETSYN   4 DK4 ucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
HETNAM     DK4 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyri
HETNAM   2 DK4 midine-2,4(1H,3H)-dione
FORMUL      DK4    C10 H12 F2 N2 O6

RESIDUE   DK5     44
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C9   C10
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      N3     3 C9   C11  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   N3   C8
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      C11    3 N3   O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    DK5             44
HETNAM     DK5 1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4
HETNAM   2 DK5 -[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
FORMUL      DK5    C17 H18 F1 N3 O5

RESIDUE   DK6     13
CONECT      O3     2 C4   H1
CONECT      C4     4 O3   C5   O4   H8
CONECT      C5     4 C4   C6   H2   H3
CONECT      O4     2 C4   H4
CONECT      C6     4 C5   H5   H6   H7
CONECT      H1     1 O3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 O4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C4
END   
HET    DK6             13
HETNAM     DK6 propane-1,1-diol
FORMUL      DK6    C3 H8 O2

RESIDUE   DK7     62
CONECT      C6     3 C5   F7   C8
CONECT      C1     3 C2   C8   C9
CONECT      C5     3 C6   C3   H1
CONECT      C3     3 C5   C2   F4
CONECT      C2     3 C1   C3   H2
CONECT      F4     1 C3
CONECT      F7     1 C6
CONECT      C8     3 C6   C1   H3
CONECT      C9     4 C1   C10  H4   H5
CONECT      C10    4 C9   C12  N31  H6
CONECT      C12    4 C10  O14  C15  H7
CONECT      O14    2 C12  H8
CONECT      C15    4 C12  N17  C30  H9
CONECT      N17    3 C15  C18  H10
CONECT      C18    4 N17  C19  H12  H13
CONECT      C19    4 C18  O21  O29  H14
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C23  H15  H16
CONECT      C23    4 C22  C24  C28  H17
CONECT      C24    4 C23  C25  H18  H19
CONECT      C25    4 C24  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  H24  H25
CONECT      C28    4 C23  C27  H26  H27
CONECT      O29    2 C19  C30
CONECT      C30    4 C15  O29  H28  H29
CONECT      N31    3 C10  C32  H30
CONECT      C32    3 N31  C33  O34
CONECT      C33    4 C32  H31  H32  H33
CONECT      O34    1 C32
CONECT      H1     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 N17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 N31
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C33
END   
HET    DK7             62
HETNAM     DK7 N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-
HETNAM   2 DK7 yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetami
HETNAM   3 DK7 de
FORMUL      DK7    C22 H32 F2 N2 O4

RESIDUE   DK8    122
CONECT      C1     3 C10  C2   O1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C3   H1   H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    4 C13  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H12  H13  H14
CONECT      C2     3 C1   C3   H15
CONECT      C20    4 C18  C21  H16  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H21  H22  H23
CONECT      C25    4 C23  C26  H24  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28  H29  H30  H31
CONECT      C3     3 C11  C2   C4
CONECT      C30    4 C28  C31  H32  H33
CONECT      C31    4 C30  C32  H34  H35
CONECT      C32    3 C31  C33  H36
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33  H37  H38  H39
CONECT      C35    4 C33  C36  H40  H41
CONECT      C36    4 C35  C37  H42  H43
CONECT      C37    3 C36  C38  H44
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38  H45  H46  H47
CONECT      C4     3 C3   C5   O4
CONECT      C40    4 C38  C41  H48  H49
CONECT      C41    4 C40  C42  H50  H51
CONECT      C42    3 C41  C43  H52
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43  C46  H53  H54
CONECT      C45    4 C43  H55  H56  H57
CONECT      C46    4 C44  C47  H58  H59
CONECT      C47    3 C46  C48  H60
CONECT      C48    3 C47  C49  C50
CONECT      C49    4 C48  H61  H62  H63
CONECT      C5     3 C10  C4   C6
CONECT      C50    4 C48  H64  H65  H66
CONECT      C6     3 C5   C7   H67
CONECT      C7     3 C6   C8   H68
CONECT      C8     3 C7   C9   H69
CONECT      C9     3 C10  C8   H70
CONECT      O1     1 C1
CONECT      O4     1 C4
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C37
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 C39
CONECT      H48    1 C40
CONECT      H49    1 C40
CONECT      H50    1 C41
CONECT      H51    1 C41
CONECT      H52    1 C42
CONECT      H53    1 C44
CONECT      H54    1 C44
CONECT      H55    1 C45
CONECT      H56    1 C45
CONECT      H57    1 C45
CONECT      H58    1 C46
CONECT      H59    1 C46
CONECT      H60    1 C47
CONECT      H61    1 C49
CONECT      H62    1 C49
CONECT      H63    1 C49
CONECT      H64    1 C50
CONECT      H65    1 C50
CONECT      H66    1 C50
CONECT      H67    1 C6
CONECT      H68    1 C7
CONECT      H69    1 C8
CONECT      H70    1 C9
END   
HET    DK8            122
HETSYN     DK8 demethlymenaquinone-8
HETNAM     DK8 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7
HETNAM   2 DK8 ,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,2
HETNAM   3 DK8 2,26,30-octaenyl]naphthalene-1,4-dione
FORMUL      DK8    C50 H70 O2

RESIDUE   DK9     19
CONECT      O4     2 C4   H1
CONECT      C4     4 O4   O3   C5   H12
CONECT      O3     2 C4   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   H9   H10  H11
CONECT      H1     1 O4
CONECT      H2     1 O3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C4
END   
HET    DK9             19
HETNAM     DK9 pentane-1,1-diol
FORMUL      DK9    C5 H12 O2

RESIDUE   DKA     32
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO2    1 O2
END   
HET    DKA             32
HETNAM     DKA DECANOIC ACID
FORMUL      DKA    C10 H20 O2

RESIDUE   DKB    127
CONECT      C48    4 C47  H1   H2   H3
CONECT      C47    4 C48  C46  H4   H5
CONECT      C46    4 C47  C45  H6   H7
CONECT      C45    4 C46  C44  H8   H9
CONECT      C44    4 C45  C43  H10  H11
CONECT      C43    4 C44  C42  H12  H13
CONECT      C42    4 C43  C41  H14  H15
CONECT      C41    4 C42  C40  H16  H17
CONECT      C40    4 C41  C39  H18  H19
CONECT      C39    4 C40  C38  H20  H21
CONECT      C38    4 C39  C37  H22  H23
CONECT      C37    4 C38  C36  H24  H25
CONECT      C36    4 C37  C35  H26  H27
CONECT      C35    4 C36  C34  H28  H29
CONECT      C34    4 C35  C33  H30  H31
CONECT      C33    4 C34  C32  H32  H33
CONECT      C32    4 C33  C31  H34  H35
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H36
CONECT      C1     4 C2   O3P  H37  H38
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P    H39
CONECT      O2P    1 P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H40  H41
CONECT      C5     4 C4   N6   H42  H43
CONECT      N6     3 C5   H44  H45
CONECT      C3     4 C2   O3   H47  H48
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  H49  H50
CONECT      C13    4 C12  C14  H51  H52
CONECT      C14    4 C13  C15  H53  H54
CONECT      C15    4 C14  C16  H55  H56
CONECT      C16    4 C15  C17  H57  H58
CONECT      C17    4 C16  C18  H59  H60
CONECT      C18    4 C17  C19  H61  H62
CONECT      C19    4 C18  C20  H63  H64
CONECT      C20    4 C19  C21  H65  H66
CONECT      C21    4 C20  C22  H67  H68
CONECT      C22    4 C21  C23  H69  H70
CONECT      C23    4 C22  C24  H71  H72
CONECT      C24    4 C23  C25  H73  H74
CONECT      C25    4 C24  C26  H75  H76
CONECT      C26    4 C25  H77  H78  H79
CONECT      H1     1 C48
CONECT      H2     1 C48
CONECT      H3     1 C48
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C45
CONECT      H9     1 C45
CONECT      H10    1 C44
CONECT      H11    1 C44
CONECT      H12    1 C43
CONECT      H13    1 C43
CONECT      H14    1 C42
CONECT      H15    1 C42
CONECT      H16    1 C41
CONECT      H17    1 C41
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C39
CONECT      H21    1 C39
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C2
CONECT      H37    1 C1
CONECT      H38    1 C1
xxCONECT      H39    1 O1P
CONECT      H40    1 C4
CONECT      H41    1 C4
CONECT      H42    1 C5
CONECT      H43    1 C5
CONECT      H44    1 N6
CONECT      H45    1 N6
CONECT      H47    1 C3
CONECT      H48    1 C3
CONECT      H49    1 C12
CONECT      H50    1 C12
CONECT      H51    1 C13
CONECT      H52    1 C13
CONECT      H53    1 C14
CONECT      H54    1 C14
CONECT      H55    1 C15
CONECT      H56    1 C15
CONECT      H57    1 C16
CONECT      H58    1 C16
CONECT      H59    1 C17
CONECT      H60    1 C17
CONECT      H61    1 C18
CONECT      H62    1 C18
CONECT      H63    1 C19
CONECT      H64    1 C19
CONECT      H65    1 C20
CONECT      H66    1 C20
CONECT      H67    1 C21
CONECT      H68    1 C21
CONECT      H69    1 C22
CONECT      H70    1 C22
CONECT      H71    1 C23
CONECT      H72    1 C23
CONECT      H73    1 C24
CONECT      H74    1 C24
CONECT      H75    1 C25
CONECT      H76    1 C25
CONECT      H77    1 C26
CONECT      H78    1 C26
CONECT      H79    1 C26
END   
HET    DKB            127
HETNAM     DKB [(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexad
HETNAM   2 DKB ecanoyloxy-propan-2-yl] octadecanoate
FORMUL      DKB    C39 H78 N1 O8 P1

RESIDUE   DKD     48
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAG    3 CAK  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAX    3 CAK  CAL  CAS
CONECT      CAS    4 CAX  CAZ  HAS HASA
CONECT      CAZ    4 CAS  CAU  OAT  HAZ
CONECT      CAU    3 CAZ  OAB  OAA
CONECT      OAB    1 CAU
CONECT      OAA    2 CAU HOAA
CONECT      OAT    2 CAZ  CAY
CONECT      CAY    3 OAT  CAP  CAO
CONECT      CAP    3 CAY  CAN  HAP
CONECT      CAN    3 CAP  CAW  HAN
CONECT      CAO    3 CAY  CAM  HAO
CONECT      CAM    3 CAO  CAW  HAM
CONECT      CAW    3 CAN  CAM  CAR
CONECT      CAR    4 CAW  CAQ  HAR HARA
CONECT      CAQ    4 CAR  CAV  HAQ HAQA
CONECT      CAV    3 CAQ  CAI  CAJ
CONECT      CAI    3 CAV  CAE  HAI
CONECT      CAE    3 CAI  CAC  HAE
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAJ    3 CAV  CAF  HAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAZ    1 CAZ
CONECT     HOAA    1 OAA
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
END   
HET    DKD             48
HETNAM     DKD (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
FORMUL      DKD    C23 H22 O3

RESIDUE   DKE    145
CONECT      C4     4 C8   C3   N5   O15
CONECT      C14    3 C13  C16  H1
CONECT      C6     3 N5   O1   O12
CONECT      C11    4 O9   H2   H3   H4
CONECT      C7     4 C2   C28  C29  H5
CONECT      C8     4 C4   C10  O9   H6
CONECT      C10    3 C8   C13  H7
CONECT      C13    3 C14  C10  H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C16    3 C14  C17  C18
CONECT      C17    4 C16  H11  H12  H13
CONECT      C18    4 C16  C19  H14  H15
CONECT      C19    3 C18  C20  C24
CONECT      C2     4 C7   C3   O1   H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  N30
CONECT      C22    3 C21  C23 CL27
CONECT      C23    3 C22  C24  O25
CONECT      C24    3 C19  C23  H18
CONECT      C26    4 O25  H19  H20  H21
CONECT      C28    4 C7   H22  H23  H24
CONECT      C29    4 C7   C38  O40  H25
CONECT      C31    3 C33  N30  O34
CONECT      C32    4 N30  H26  H27  H28
CONECT      C33    4 C31  C35  H29  H30
CONECT      C35    4 C33  C38  O36  H31
CONECT      C38    4 C29  C35  C39  O40
CONECT      C39    4 C38  H32  H33  H34
CONECT      C41    3 C43  O36  O42
CONECT      C43    4 C41  C44  H35  H36
CONECT      C44    4 C43  C45  H37  H38
CONECT      C45    4 C44  C46  H39  H40
CONECT      C46    4 C45  C47  H41  H42
CONECT      C47    3 C46  C48  N51
CONECT      C48    3 C47  N49  H43
CONECT      C52    4 C53  N49  H44  H45
CONECT      C53    4 C52  C54  H46  H47
CONECT      C54    4 C53  N55  H48  H49
CONECT      C56    3 C58  N55  O57
CONECT      C58    3 C56  C59  C63
CONECT      C59    3 C58  C60  H50
CONECT      C60    3 C59  C61  H51
CONECT      C61    3 C60  C62  C80
CONECT      C62    3 C61  C63  C64
CONECT      C63    3 C58  C62  H52
CONECT      C64    3 C62  C65  C69
CONECT      C65    3 C64  C66  C74
CONECT      C66    3 C65  C77  O67
CONECT      C68    3 C69  C70  O67
CONECT      C69    3 C64  C68  C73
CONECT      C70    4 C68  C71  H53  H54
CONECT      C71    3 C70  C72  O78
CONECT      C72    3 C71  C73  H55
CONECT      C73    3 C69  C72  H56
CONECT      C74    3 C65  C75  H57
CONECT      C75    3 C74  C76  H58
CONECT      C76    3 C75  C77  O79
CONECT      C77    3 C66  C76  H59
CONECT      C80    3 C61  O81  O82
CONECT      N30    3 C21  C31  C32
CONECT      N49    3 C48  C52  N50
CONECT      N5     3 C4   C6   H60
CONECT      N50    2 N49  N51
CONECT      N51    2 C47  N50
CONECT      N55    3 C54  C56  H61
CONECT      O1     2 C6   C2
CONECT      O12    1 C6
CONECT      O15    2 C4   H62
CONECT      O25    2 C23  C26
CONECT      O34    1 C31
CONECT      O36    2 C35  C41
CONECT      O40    2 C29  C38
CONECT      O42    1 C41
CONECT      O57    1 C56
CONECT      O67    2 C66  C68
CONECT      O78    1 C71
CONECT      O79    2 C76  H63
CONECT      O81    1 C80
CONECT      O82    2 C80  H64
CONECT      O9     2 C11  C8
CONECT     CL27    1 C22
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C2
CONECT      H17    1 C20
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C35
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C43
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 C46
CONECT      H43    1 C48
CONECT      H44    1 C52
CONECT      H45    1 C52
CONECT      H46    1 C53
CONECT      H47    1 C53
CONECT      H48    1 C54
CONECT      H49    1 C54
CONECT      H50    1 C59
CONECT      H51    1 C60
CONECT      H52    1 C63
CONECT      H53    1 C70
CONECT      H54    1 C70
CONECT      H55    1 C72
CONECT      H56    1 C73
CONECT      H57    1 C74
CONECT      H58    1 C75
CONECT      H59    1 C77
CONECT      H60    1 N5
CONECT      H61    1 N55
CONECT      H62    1 O15
CONECT      H63    1 O79
CONECT      H64    1 O82
END   
HET    DKE            145
HETNAM     DKE FcMaytansine
FORMUL      DKE    C59 H64 Cl N6 O15

RESIDUE   DKF     22
CONECT      C4     4 C5   O4   O3   H14
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      O4     2 C4   H12
CONECT      O3     2 C4   H13
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 O4
CONECT      H13    1 O3
CONECT      H14    1 C4
END   
HET    DKF             22
HETNAM     DKF hexane-1,1-diol
FORMUL      DKF    C6 H14 O2

RESIDUE   DKG     13
CONECT      C7     4 C4   H1   H2   H3
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H4
CONECT      C3     3 C4   N2   H5
CONECT      N2     2 C3   N1
CONECT      N1     2 N2   C6
CONECT      C6     3 C5   N1   H6
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C6
END   
HET    DKG             13
HETNAM     DKG 4-methylpyridazine
FORMUL      DKG    C5 H6 N2

RESIDUE   DKH    243
CONECT      C1     3 C2   C4   N
CONECT      C2     3 C1   C3   H1
CONECT      C6     4 C5   H2   H3   H4
CONECT      C3     3 C2   C7   N1
CONECT      C5     3 C6   N4   N2
CONECT      C10    3 C14  C11  C9
CONECT      C4     3 C1   N3   N2
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C16    4 C15  N6   H6   H7
CONECT      C15    4 C16  C    H8   H9
CONECT      C17    3 C18  O3   N6
CONECT      C14    4 C10  H10  H11  H12
CONECT      C18    4 C17  H13  C19  N7
CONECT      C13    4 S    H16  H17  H18
CONECT      C12    3 C7   C11  H19
CONECT      O3     1 C17
CONECT      N6     3 C16  C17  H20
CONECT      C      3 C15  O    N
CONECT      O      1 C
CONECT      N      3 C1   C    H21
CONECT      N3     2 C4   N4
CONECT      N4     2 C5   N3
CONECT      N2     3 C5   C4   N1
CONECT      N1     2 C3   N2
CONECT      C11    3 C10  C12  N5
CONECT      N5     3 C11  S    H22
CONECT      S      4 C13  N5   O2   O1
CONECT      O2     1 S
CONECT      O1     1 S
CONECT      C9     3 C10  C8   H23
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 N6
CONECT      H21    1 N
CONECT      H22    1 N5
CONECT      H23    1 C9
CONECT      C19    4 C18  N8   H14  H15
CONECT      N7     3 C18  C20  H24
CONECT      N8     3 C19  H25  H26
CONECT      C20    3 N7   C21  O4
CONECT      C21    4 C20  H27  H28  C22
CONECT      O4     1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H24    1 N7
CONECT      H25    1 N8
CONECT      H26    1 N8
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      C22    4 C21  O5   H29  H30
CONECT      O5     2 C22  C24
CONECT      C24    4 O5   C25  H31  H32
CONECT      C25    4 C24  O6   H33  H34
CONECT      O6     2 C25  C23
CONECT      C23    4 O6   C26  H35  H36
CONECT      C26    4 C23  O7   H37  H38
CONECT      O7     2 C26  C28
CONECT      C28    4 O7   C29  H39  H40
CONECT      C29    4 C28  O8   H41  H42
CONECT      O8     2 C29  C27
CONECT      C27    4 O8   C30  H43  H44
CONECT      C30    4 C27  O9   H45  H46
CONECT      O9     2 C30  C32
CONECT      C32    4 O9   C33  H47  H48
CONECT      C33    4 C32  O10  H49  H50
CONECT      O10    2 C33  C31
CONECT      C31    4 O10  C34  H51  H52
CONECT      C34    4 C31  O11  H53  H54
CONECT      O11    2 C34  C36
CONECT      C36    4 O11  C37  H55  H56
CONECT      C37    4 C36  O12  H57  H58
CONECT      O12    2 C37  C39
CONECT      C39    4 O12  C40  H59  H60
CONECT      C40    4 C39  O13  H61  H62
CONECT      O13    2 C40  C35
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 C27
CONECT      H44    1 C27
CONECT      H45    1 C30
CONECT      H46    1 C30
CONECT      H47    1 C32
CONECT      H48    1 C32
CONECT      H49    1 C33
CONECT      H50    1 C33
CONECT      H51    1 C31
CONECT      H52    1 C31
CONECT      H53    1 C34
CONECT      H54    1 C34
CONECT      H55    1 C36
CONECT      H56    1 C36
CONECT      H57    1 C37
CONECT      H58    1 C37
CONECT      H59    1 C39
CONECT      H60    1 C39
CONECT      H61    1 C40
CONECT      H62    1 C40
CONECT      C35    4 O13  C38  H63  H64
CONECT      C38    4 C35  O14  H65  H66
CONECT      O14    2 C38  C42
CONECT      C42    4 O14  C43  H67  H68
CONECT      C43    4 C42  O15  H69  H70
CONECT      O15    2 C43  C45
CONECT      C45    4 O15  C46  H71  H72
CONECT      C46    4 C45  O16  H73  H74
CONECT      O16    2 C46  C41
CONECT      C41    4 O16  C44  H75  H76
CONECT      C44    4 C41  O17  H77  H78
CONECT      O17    2 C44  C48
CONECT      C48    4 O17  C49  H79  H80
CONECT      C49    4 C48  O18  H81  H82
CONECT      O18    2 C49  C51
CONECT      C51    4 O18  C52  H83  H84
CONECT      C52    4 C51  O19  H85  H86
CONECT      O19    2 C52  C47
CONECT      C47    4 O19  C50  H87  H88
CONECT      C50    4 C47  O20  H89  H90
CONECT      O20    2 C50  C54
CONECT      C54    4 O20  C55  H91  H92
CONECT      C55    4 C54  O21  H93  H94
CONECT      O21    2 C55  C57
CONECT      C57    4 O21  C58  H95  H96
CONECT      C58    3 C57  N9   O22
CONECT      N9     3 C58  H98  C53
CONECT      O22    1 C58
CONECT      H63    1 C35
CONECT      H64    1 C35
CONECT      H65    1 C38
CONECT      H66    1 C38
CONECT      H67    1 C42
CONECT      H68    1 C42
CONECT      H69    1 C43
CONECT      H70    1 C43
CONECT      H71    1 C45
CONECT      H72    1 C45
CONECT      H73    1 C46
CONECT      H74    1 C46
CONECT      H75    1 C41
CONECT      H76    1 C41
CONECT      H77    1 C44
CONECT      H78    1 C44
CONECT      H79    1 C48
CONECT      H80    1 C48
CONECT      H81    1 C49
CONECT      H82    1 C49
CONECT      H83    1 C51
CONECT      H84    1 C51
CONECT      H85    1 C52
CONECT      H86    1 C52
CONECT      H87    1 C47
CONECT      H88    1 C47
CONECT      H89    1 C50
CONECT      H90    1 C50
CONECT      H91    1 C54
CONECT      H92    1 C54
CONECT      H93    1 C55
CONECT      H94    1 C55
CONECT      H95    1 C57
CONECT      H96    1 C57
CONECT      H98    1 N9
CONECT      C53    4 N9   C56  C59  H97
CONECT      C56    4 C53  N10  H99 H100
CONECT      C59    3 C53  N11  O23
CONECT      N10    3 C56 H101 H102
CONECT      N11    3 C59  C60 H103
CONECT      O23    1 C59
CONECT      C60    4 N11  C61 H104 H105
CONECT      C61    3 C60  O24  N12
CONECT      O24    1 C61
CONECT      N12    3 C61  C62 H106
CONECT      C62    3 N12  C63  C66
CONECT      C63    3 C62  C64 H107
CONECT      C64    3 C63  N16  C67
CONECT      N16    2 C64  N13
CONECT      N13    3 N16  C66  C69
CONECT      C66    3 C62  N13  N14
CONECT      N14    2 C66  N15
CONECT      N15    2 N14  C69
CONECT      C69    3 N13  N15  C65
CONECT      C65    4 C69 H108 H110 H109
CONECT      C67    3 C64  C68  C73
CONECT      C68    3 C67  C70 H115
CONECT      C70    3 C68  C71 H116
CONECT      C71    3 C70  C72  C74
CONECT      C72    3 C71  C73  N17
CONECT      C73    3 C67  C72 H114
CONECT      C74    4 C71 H117 H118 H119
CONECT      N17    3 C72  S1  H120
CONECT      S1     4 N17  C76  O25  O26
CONECT      C76    4 S1  H111 H113 H112
CONECT      O25    1 S1
CONECT      O26    1 S1
CONECT      H97    1 C53
CONECT      H99    1 C56
CONECT     H100    1 C56
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H103    1 N11
CONECT     H104    1 C60
CONECT     H105    1 C60
CONECT     H106    1 N12
CONECT     H107    1 C63
CONECT     H108    1 C65
CONECT     H110    1 C65
CONECT     H109    1 C65
CONECT     H111    1 C76
CONECT     H113    1 C76
CONECT     H112    1 C76
CONECT     H115    1 C68
CONECT     H116    1 C70
CONECT     H114    1 C73
CONECT     H117    1 C74
CONECT     H118    1 C74
CONECT     H119    1 C74
CONECT     H120    1 N17
END   
HET    DKH            243
HETNAM     DKH 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2
HETNAM   2 DKH -[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(me
HETNAM   3 DKH thylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-
HETNAM   4 DKH [1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-
HETNAM   5 DKH oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]
HETNAM   6 DKH amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]etho
HETNAM   7 DKH xy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]eth
HETNAM   8 DKH oxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3
HETNAM   9 DKH -[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-
HETNAM  10 DKH [1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanyli
HETNAM  11 DKH dene-propyl]propanamide
FORMUL      DKH    C76 H120 N18 O27 S2

RESIDUE   DKI     41
CONECT      FAF    1 CAU
CONECT      CAU    3 FAF  CAI  CAZ
CONECT      CAI    3 CAU  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAJ  FAG  CAZ
CONECT      FAG    1 CAV
CONECT      CAZ    3 CAU  CAV  NAQ
CONECT      NAQ    3 CAZ  CAS  HAQ
CONECT      CAS    3 NAQ  SAE  NBA
CONECT      SAE    1 CAS
CONECT      NBA    3 CAS  NAP  CAT
CONECT      NAP    2 NBA  CAX
CONECT      CAT    3 NBA  NAA  NAO
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      NAO    2 CAT  CAX
CONECT      CAX    3 NAP  NAO  NAR
CONECT      NAR    3 CAX  CAW  HAR
CONECT      CAW    3 NAR  CAL  CAK
CONECT      CAL    3 CAW  CAN  HAL
CONECT      CAN    3 CAL  CAY  HAN
CONECT      CAK    3 CAW  CAM  HAK
CONECT      CAM    3 CAK  CAY  HAM
CONECT      CAY    3 CAN  CAM  SBB
CONECT      SBB    4 CAY  OAC  OAD  NAB
CONECT      OAC    1 SBB
CONECT      OAD    1 SBB
CONECT      NAB    3 SBB HAB1 HAB2
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 NAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAR    1 NAR
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    DKI             41
HETSYN     DKI CDK 1/2 INHIBITOR
HETNAM     DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLU
HETNAM   2 DKI OROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
FORMUL      DKI    C15 H13 F2 N7 O2 S2

RESIDUE   DKJ     61
CONECT      O1     1 C7
CONECT      C7     3 O1   C12  N2
CONECT      O2     2 C8   C11
CONECT      C6     3 C3   C2   F2
CONECT      C1     3 C5   C4   H1
CONECT      N1     3 C9   C10  H33
CONECT      C5     3 C1   C3   F1
CONECT      C4     3 C1   C2   C17
CONECT      C3     3 C6   C5   H3
CONECT      C2     3 C6   C4   H2
CONECT      C8     4 O2   C9   H5   H4
CONECT      C9     4 N1   C8   C19  H6
CONECT      C10    4 N1   C11  C13  H7
CONECT      C11    4 O2   C10  O4   H8
CONECT      C12    4 C7   H10  H9   H11
CONECT      C13    4 C10  H12  H13  H14
CONECT      C14    4 C21  H17  H15  H16
CONECT      C15    4 C21  H20  H19  H18
CONECT      C16    4 C21  H23  H21  H22
CONECT      C17    4 C4   C20  H25  H24
CONECT      C18    4 C21  O4   H26  H27
CONECT      C19    4 C9   C20  O3   H28
CONECT      C20    4 C17  C19  N2   H29
CONECT      C21    4 C14  C15  C16  C18
CONECT      N2     3 C7   C20  H31
CONECT      O3     2 C19  H32
CONECT      O4     2 C11  C18
CONECT      F1     1 C5
CONECT      F2     1 C6
CONECT      H1     1 C1
CONECT      H33    1 N1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C8
CONECT      H4     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H10    1 C12
CONECT      H9     1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H17    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H20    1 C15
CONECT      H19    1 C15
CONECT      H18    1 C15
CONECT      H23    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H25    1 C17
CONECT      H24    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H31    1 N2
CONECT      H32    1 O3
END   
HET    DKJ             61
HETNAM     DKJ N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-
HETNAM   2 DKJ dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropa
HETNAM   3 DKJ n-2-yl}acetamide
FORMUL      DKJ    C21 H32 F2 N2 O4

RESIDUE   DKK     51
CONECT      C1     3 N2   N3   N4
CONECT      O5     2 N4   C6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      C9     3 C11  N8   O10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N21
CONECT      C19    2 C13  N20
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C30  C26  H31
CONECT      N2     2 C1   HN2
CONECT      N3     3 C1   HN3 HN3A
CONECT      N4     3 C1   O5   HN4
CONECT      C6     4 O5   C7   H6   H6A
CONECT      N8     3 C7   C9   HN8
CONECT      O10    1 C9
CONECT      C17    3 C12  C16  F18
CONECT      F18    1 C17
CONECT      N20    1 C19
CONECT      N21    3 C16  C22 HN21
CONECT      C23    4 C22  F24  F25  C26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      C26    3 C31  C23  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C30  C28  H29
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN8    1 N8
CONECT     HN21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    DKK             51
HETNAM     DKK N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difl
HETNAM   2 DKK uoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamid
HETNAM   3 DKK e
FORMUL      DKK    C19 H20 F3 N7 O2

RESIDUE   DKL     25
CONECT      C4     4 C5   O4   O3   H16
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   H11  H12  H13
CONECT      O4     2 C4   H14
CONECT      O3     2 C4   H15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 O4
CONECT      H15    1 O3
CONECT      H16    1 C4
END   
HET    DKL             25
HETNAM     DKL heptane-1,1-diol
FORMUL      DKL    C7 H16 O2

RESIDUE   DKM     51
CONECT      N1     3 C4   C6   C3
CONECT      N3     3 C12  C14  C18
CONECT      C4     4 N1   C5   H9   H10
CONECT      C5     4 C4   O    C2   H11
CONECT      C6     3 N1   C7   C17
CONECT      C7     3 C6   C8   F
CONECT      C8     3 C7   C9   H13
CONECT      C10    3 C11  O1   C9
CONECT      C13    3 C14  S    H14
CONECT      C15    4 C14  N2   H15  H16
CONECT      C17    3 C6   C18  N2
CONECT      O2     1 C19
CONECT      C19    3 O2   O3   C11
CONECT      O3     2 C19  H20
CONECT      C11    3 C10  C19  C12
CONECT      O1     1 C10
CONECT      C12    3 N3   C11  S
CONECT      C14    3 N3   C13  C15
CONECT      S      2 C13  C12
CONECT      C18    3 N3   C17  C9
CONECT      C9     3 C8   C10  C18
CONECT      F      1 C7
CONECT      N2     3 C15  C17  C16
CONECT      C16    4 N2   H18  H17  H19
CONECT      C3     4 N1   C2   H7   H8
CONECT      O      2 C5   H12
CONECT      C2     4 C5   C3   N    H6
CONECT      N      3 C2   C1   C
CONECT      C1     4 N    H5   H4   H3
CONECT      C      4 N    H2   H    H1
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H13    1 C8
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H20    1 O3
CONECT      H18    1 C16
CONECT      H17    1 C16
CONECT      H19    1 C16
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H12    1 O
CONECT      H6     1 C2
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H1     1 C
END   
HET    DKM             51
HETNAM     DKM 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-
HETNAM   2 DKM 6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diaz
HETNAM   3 DKM acyclopenta[cd]phenalene-9-carboxylic acid
FORMUL      DKM    C20 H21 F1 N4 O4 S1

RESIDUE   DKN    100
CONECT      CAB    3 CAC  OAA  HAB
CONECT      CAC    3 CAB  CBU  NAD
CONECT      CAE    3 CAF  NAD  OAA
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    4 CAK  CAM  HAM  HAL
CONECT      CAM    4 CAL  CAO  OAN  HAN
CONECT      CAO    4 CAM  CAP  CAQ  CAR
CONECT      CAP    4 CAO  CAS  OAT  HAP
CONECT      CAQ    4 CAO  HAQ  HAS  HAR
CONECT      CAR    3 CAO  OBW  OBX
CONECT      CAS    3 CAP  CAU  HAT
CONECT      CAU    3 CAS  CAV  HAU
CONECT      CAV    4 CAU  HAV  HAW  HAX
CONECT      CAW    3 CAX  OAN  OAY
CONECT      CAX    3 CAW  CBC  NAZ
CONECT      CBA    3 CBD  NAZ  OBB
CONECT      CBC    3 CAX  OBB  HBC
CONECT      CBD    3 CBA  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    4 CBI  CBK  HBJ  HBK
CONECT      CBK    4 CBJ  CBM  OBL  HBL
CONECT      CBM    4 CBK  CBN  CBO  CBP
CONECT      CBN    4 CBM  CBR  OBQ  HBN
CONECT      CBO    4 CBM  HBO  HBP  HBQ
CONECT      CBP    3 CBM  OBZ  OCA
CONECT      CBR    3 CBN  CBS  HBR
CONECT      CBS    3 CBR  CBT  HBS
CONECT      CBT    4 CBS  HBV  HBT  HBU
CONECT      CBU    3 CAC  OBL  OBV
CONECT      CBY    4 OBX  HB0  HBY  HBZ
CONECT      CCB    4 OCA  HCD  HCB  HCC
CONECT      NAD    2 CAC  CAE
CONECT      NAZ    2 CAX  CBA
CONECT      OAA    2 CAB  CAE
CONECT      OAN    2 CAM  CAW
CONECT      OAT    2 CAP  HCE
CONECT      OAY    1 CAW
CONECT      OBB    2 CBA  CBC
CONECT      OBL    2 CBK  CBU
CONECT      OBQ    2 CBN  HCF
CONECT      OBV    1 CBU
CONECT      OBW    1 CAR
CONECT      OBX    2 CAR  CBY
CONECT      OBZ    1 CBP
CONECT      OCA    2 CBP  CCB
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAL
CONECT      HAL    1 CAL
CONECT      HAN    1 CAM
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAQ
CONECT      HAR    1 CAQ
CONECT      HAT    1 CAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAV
CONECT      HAX    1 CAV
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBJ
CONECT      HBL    1 CBK
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBO
CONECT      HBQ    1 CBO
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBV    1 CBT
CONECT      HBT    1 CBT
CONECT      HBU    1 CBT
CONECT      HB0    1 CBY
CONECT      HBY    1 CBY
CONECT      HBZ    1 CBY
CONECT      HCD    1 CCB
CONECT      HCB    1 CCB
CONECT      HCC    1 CCB
CONECT      HCE    1 OAT
CONECT      HCF    1 OBQ
END   
HET    DKN            100
HETNAM     DKN Disorazole Z
FORMUL      DKN    C40 H46 N2 O12

RESIDUE   DKO     28
CONECT      C4     4 C5   O4   O3   H18
CONECT      C5     4 C4   C6   H1   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   C11  H11  H12
CONECT      C11    4 C10  H13  H14  H15
CONECT      O4     2 C4   H16
CONECT      O3     2 C4   H17
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 O4
CONECT      H17    1 O3
CONECT      H18    1 C4
END   
HET    DKO             28
HETNAM     DKO octane-1,1-diol
FORMUL      DKO    C8 H18 O2

RESIDUE   DKP     41
CONECT      C10    3 C09  C11  H1
CONECT      C20    3 C19  O21  O22
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  O04  H7   H8
CONECT      C05    4 C06  C13  O04  H9
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C10  C06  CL1
CONECT      C13    3 C05  C14  N24
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C23  N16
CONECT      C17    3 C18  N16  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C20  C18  C23
CONECT      C23    3 C15  C19  N24
CONECT      N16    2 C15  C17
CONECT      N24    3 C13  C23  H16
CONECT      O04    2 C03  C05
CONECT      O21    2 C20  H17
CONECT      O22    1 C20
CONECT      CL1    1 C11
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 N24
CONECT      H17    1 O21
END   
HET    DKP             41
HETNAM     DKP 2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-
HETNAM   2 DKP b]pyridine-7-carboxylic acid
FORMUL      DKP    C18 H17 Cl1 N2 O3

RESIDUE   DKQ     17
CONECT      CL     1 C4
CONECT      C4     3 CL   C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C2   C6   C
CONECT      C      3 C1   N1   N
CONECT      N1     2 C    H5
CONECT      N      3 C    H6   H7
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    DKQ             17
HETNAM     DKQ 4-chloranylbenzenecarboximidamide
FORMUL      DKQ    C7 H7 Cl1 N2

RESIDUE   DKR     30
CONECT      C10    3 C15  C09  C11
CONECT      C13    3 C12  C14  C16
CONECT      C15    3 C10  C14 H151
CONECT      C02    3 C03  N01 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C05  N07  O08
CONECT      C09    4 C10  N07 H091 H092
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    4 C13 H161 H163 H162
CONECT      N01    3 C02  C05  H1
CONECT      N07    3 C06  C09 H071
CONECT      O08    1 C06
CONECT     H151    1 C15
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT      H1     1 N01
CONECT     H071    1 N07
END   
HET    DKR             30
HETNAM     DKR N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
FORMUL      DKR    C13 H14 N2 O1

RESIDUE   DKS     53
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  CL1
CONECT      C17    4 C16  N18  H2   H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C24  F22  F23
CONECT      C24    4 C21  C25  H6   H7
CONECT      C26    3 C06  C27  H8
CONECT      C02    3 C03  O01  O31
CONECT      C03    3 C02  C04  C30
CONECT      C04    3 C03  C27  N05
CONECT      C06    3 C26  C07  N05
CONECT      C07    4 C06  C08  O15  H9
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C16    4 C17  O15  H13  H14
CONECT      C19    4 C20  N18  H15  H16
CONECT      C25    4 C24  N18  H17  H18
CONECT      C27    3 C26  C04  N28
CONECT      C29    3 C30  N28  H19
CONECT      C30    3 C03  C29  H20
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      N05    3 C04  C06  H21
CONECT      N18    3 C17  C19  C25
CONECT      N28    2 C27  C29
CONECT      O01    1 C02
CONECT      O15    2 C07  C16
CONECT      O31    2 C02  H23
CONECT      CL1    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 N05
CONECT      H23    1 O31
END   
HET    DKS             53
HETNAM     DKS 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)e
HETNAM   2 DKS thoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic ac
HETNAM   3 DKS id
FORMUL      DKS    C22 H22 Cl1 F2 N3 O3

RESIDUE   DKT    112
CONECT      N      3 CC1  CA1  HN
CONECT      CC1    3 N    OC2  O12
CONECT      OC2    2 CC1  CC2
CONECT      CC2    4 OC2  CC3 HC21 HC22
CONECT      CC3    3 CC2  C2   C5
CONECT      C2     3 CC3  C3   H2
CONECT      C3     3 C2   C1   H3
CONECT      C1     3 C3   C4   H1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 CC3  C4   H5
CONECT      O12    1 CC1
CONECT      CA1    4 N    CB1  C7   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CD2    4 CG1  CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ1 HE11 HE12
CONECT      CE2    4 CD2  CZ1 HE21 HE22
CONECT      CZ1    4 CE1  CE2 HZ11 HZ12
CONECT      C6     3 O    C7   N1
CONECT      O      1 C6
CONECT      C7     3 CA1  C6   O1
CONECT      O1     1 C7
CONECT      N1     3 C6   CA2  HN1
CONECT      CA2    4 N1   CB2  C8   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3 HG21 HG22
CONECT      CD3    4 CG2  NE3 HD31 HD32
CONECT      NE3    3 CD3  CZ2  HNE
CONECT      CZ2    3 NE3  NH1  NH2
CONECT      NH1    3 CZ2 HH11 HH12
CONECT      NH2    2 CZ2 HH21
CONECT      C8     3 CA2  O2   N2
CONECT      O2     1 C8
CONECT      N2     3 C8   CA3  HN2
CONECT      CA3    4 N2   C9   CB3  HA3
CONECT      C9     3 CA3  O3   N3
CONECT      O3     1 C9
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD4 HG31 HG32
CONECT      CD4    3 CG3  OE4  OE5
CONECT      OE4    2 CD4  HOE
CONECT      OE5    1 CD4
CONECT      N3     3 C9   CA4  HN3
CONECT      CA4    4 N3   CB4  C10  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    4 CB4  CD5  CD6  HG4
CONECT      CD5    4 CG4  CE6 HD51 HD52
CONECT      CD6    4 CG4  CE7 HD61 HD62
CONECT      CE6    4 CD5  CZ3 HE61 HE62
CONECT      CE7    4 CD6  CZ3 HE71 HE72
CONECT      CZ3    4 CE6  CE7 HZ31 HZ32
CONECT      C10    3 CA4  OT   OXT
CONECT      OT     1 C10
CONECT      OXT    2 C10  HXT
CONECT      HN     1 N
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HZ11    1 CZ1
CONECT     HZ12    1 CZ1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HNE    1 NE3
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT      HN2    1 N2
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HOE    1 OE4
CONECT      HN3    1 N3
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT      HG4    1 CG4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HE61    1 CE6
CONECT     HE62    1 CE6
CONECT     HE71    1 CE7
CONECT     HE72    1 CE7
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT      HXT    1 OXT
END   
HET    DKT            112
HETNAM     DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2
HETNAM   2 DKT -OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBO
HETNAM   3 DKT XY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
FORMUL      DKT    C38 H57 N7 O10

RESIDUE   DKU     49
CONECT      C12    4 C13  C9   H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  N18  N15
CONECT      C20    3 C21  C19  H5
CONECT      O11    1 C10
CONECT      C10    3 O11  C5   C9
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C5   C3   O7
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   H10
CONECT      C9     3 C12  C10  C8
CONECT      N18    2 C14  C17
CONECT      C17    3 N18  C22  C16
CONECT      C22    3 C17  C21  H11
CONECT      C21    3 C20  C22  C29
CONECT      C29    4 C21  H12  H13  H14
CONECT      C19    3 C20  C16  H15
CONECT      C16    3 C17  C19  N15
CONECT      N15    3 C14  C16  C23
CONECT      C23    3 N15  C28  C24
CONECT      C28    3 C23  C27  H16
CONECT      C27    3 C28  C26  H17
CONECT      C26    3 C27  C25  H18
CONECT      C25    3 C26  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C8
CONECT      H11    1 C22
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C19
CONECT      H16    1 C28
CONECT      H17    1 C27
CONECT      H18    1 C26
CONECT      H19    1 C25
CONECT      H20    1 C24
END   
HET    DKU             49
HETNAM     DKU 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen
HETNAM   2 DKU -4-one
FORMUL      DKU    C25 H20 N2 O2

RESIDUE   DKV     51
CONECT      C10    3 C11  C29  N09
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C17    3 C12  C16  CL1
CONECT      C20    4 C21  O19  H3   H4
CONECT      C21    4 C20  C22  C28  H5
CONECT      C22    4 C21  C23  H6   H7
CONECT      C24    4 C23  C27  F25  F26
CONECT      C28    4 C21  C27  H8   H9
CONECT      C02    3 C03  O01  O30
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  N06  H11
CONECT      C07    3 C08  C29  N06
CONECT      C08    3 C03  C07  N09
CONECT      C11    4 C10  C12  O19  H12
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C23    4 C22  C24  H15  H16
CONECT      C27    4 C24  C28  H17  H18
CONECT      C29    3 C10  C07  H19
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      N06    2 C05  C07
CONECT      N09    3 C10  C08  H20
CONECT      O01    1 C02
CONECT      O19    2 C20  C11
CONECT      O30    2 C02  H21
CONECT      CL1    1 C17
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 N09
CONECT      H21    1 O30
END   
HET    DKV             51
HETNAM     DKV 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy
HETNAM   2 DKV ]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FORMUL      DKV    C22 H21 Cl1 F2 N2 O3

RESIDUE   DKW     37
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H1
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      CAK    4 CAP  N9   OAL  H3
CONECT      CAM    4 CAN  CAR  OAL  H4
CONECT      CAN    4 CAM  CAP  OAO  H5
CONECT      CAP    4 CAK  CAN  OAQ  H6
CONECT      CAR    3 CAM  NAT  OAS
CONECT      CAU    4 CAV  NAT  H7   H8
CONECT      CAV    2 CAU  CAW
CONECT      CAW    2 CAV  H9
CONECT      N6     3 C6   H10  H11
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CAK
CONECT      NAT    3 CAR  CAU  H12
CONECT      OAL    2 CAK  CAM
CONECT      OAO    2 CAN  H13
CONECT      OAQ    2 CAP  H14
CONECT      OAS    1 CAR
CONECT      H1     1 C8
CONECT      H2     1 C2
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H9     1 CAW
CONECT      H10    1 N6
CONECT      H11    1 N6
CONECT      H12    1 NAT
CONECT      H13    1 OAO
CONECT      H14    1 OAQ
END   
HET    DKW             37
HETSYN     DKW 6-CARBOXYMETHYLURACIL
HETNAM     DKW (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis
HETNAM   2 DKW (oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide
FORMUL      DKW    C13 H14 N6 O4

RESIDUE   DKX     32
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   O9
CONECT      O9     1 C9
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN2    1 N2
END   
HET    DKX             32
HETSYN     DKX 1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidine-2,4(1H,3
HETSYN   2 DKX H)-dione; 1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidine-2,4
HETSYN   3 DKX (1H,3H)-dione; 1-(3-deoxy-3-fluoro-glucosyl)pyrimidine-
HETSYN   4 DKX 2,4(1H,3H)-dione
HETNAM     DKX 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,
HETNAM   2 DKX 4(1H,3H)-dione
FORMUL      DKX    C10 H13 F1 N2 O6

RESIDUE   DKY     45
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C9   C10
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      N3     3 C9   C11  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   N3   C8
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      C11    3 N3   O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    DKY             45
HETNAM     DKY 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylca
HETNAM   2 DKY rbonyl)amino]pyrimidin-2(1H)-one
FORMUL      DKY    C17 H18 F1 N3 O6

RESIDUE   DKZ     33
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C9   C10
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      N3     3 C9   HN3 HN3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   N3   C8
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    DKZ             33
HETSYN     DKZ 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2
HETSYN   2 DKZ (1H)-one; 4-amino-1-(3-deoxy-3-fluoro-D-glucosyl)pyrimi
HETSYN   3 DKZ din-2(1H)-one; 4-amino-1-(3-deoxy-3-fluoro-glucosyl)pyr
HETSYN   4 DKZ imidin-2(1H)-one
HETNAM     DKZ 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrim
HETNAM   2 DKZ idin-2(1H)-one
FORMUL      DKZ    C10 H14 F1 N3 O5

RESIDUE   DL0     49
CONECT      C12    4 C13  C9   H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  N15  N18
CONECT      C20    3 C19  C21  H5
CONECT      O11    1 C10
CONECT      C10    3 O11  C9   C5
CONECT      C9     3 C12  C10  C8
CONECT      C8     3 C9   O7   H6
CONECT      O7     2 C8   C4
CONECT      C4     3 O7   C5   C3
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C1   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C6   C2   CL
CONECT      CL     1 C1
CONECT      N15    3 C14  C16  C23
CONECT      C16    3 N15  C19  C17
CONECT      C19    3 C20  C16  H10
CONECT      C21    3 C20  C29  C22
CONECT      C29    4 C21  H11  H12  H13
CONECT      C22    3 C21  C17  H14
CONECT      C17    3 C16  C22  N18
CONECT      N18    2 C14  C17
CONECT      C23    3 N15  C24  C28
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C23  C27  H19
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C8
CONECT      H7     1 C6
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C19
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
END   
HET    DL0             49
HETNAM     DL0 6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)e
HETNAM   2 DL0 thyl]chromen-4-one
FORMUL      DL0    C25 H19 Cl1 N2 O2

RESIDUE   DL1     49
CONECT      CAM    4 CAK  NBB  H1   H2
CONECT      CAK    4 CAM  OAS  H3   H4
CONECT      OAS    2 CAK  CAL
CONECT      CAL    4 OAS  CAN  H5   H6
CONECT      CAN    4 CAL  NBB  H7   H8
CONECT      NBB    3 CAM  CAN  CAV
CONECT      CAV    3 NBB  CAJ  CAH
CONECT      CAJ    3 CAV  CBA  H9
CONECT      CBA    3 CAJ  OAT  CAY
CONECT      OAT    2 CBA  CAA
CONECT      CAA    4 OAT  H10  H11  H12
CONECT      CAH    3 CAV  CAI  H13
CONECT      CAI    3 CAH  CAY  H14
CONECT      CAY    3 CBA  CAI  NAQ
CONECT      NAQ    3 CAY  CAU  H15
CONECT      CAU    3 NAQ  OAB  CAW
CONECT      OAB    1 CAU
CONECT      CAW    3 CAU  NAP  CAE
CONECT      NAP    2 CAW  CAX
CONECT      CAE    3 CAW  CAC  H16
CONECT      CAC    3 CAE  CAF  H17
CONECT      CAF    3 CAC  CAX  H18
CONECT      CAX    3 NAP  CAF  CAZ
CONECT      CAZ    3 CAX  NAR  CAG
CONECT      NAR    3 CAZ  NAO  H19
CONECT      NAO    2 NAR  CAD
CONECT      CAD    3 NAO  CAG  H20
CONECT      CAG    3 CAZ  CAD  H21
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAJ
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 NAQ
CONECT      H16    1 CAE
CONECT      H17    1 CAC
CONECT      H18    1 CAF
CONECT      H19    1 NAR
CONECT      H20    1 CAD
CONECT      H21    1 CAG
END   
HET    DL1             49
HETNAM     DL1 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-
HETNAM   2 DL1 yl)pyridine-2-carboxamide
FORMUL      DL1    C20 H21 N5 O3

RESIDUE   DL2     42
CONECT      C10    4 C11  C8   H1   H2
CONECT      C11    4 C10  N12  H3   H4
CONECT      C13    3 N12  C14  O20
CONECT      C15    3 C19  C14  N16
CONECT      C17    3 C23  N16  O18
CONECT      C19    4 C15  C25  H5   H6
CONECT      C21    4 C22  N12  H7   H8
CONECT      C22    4 C21  C8   H9   H10
CONECT      C23    3 C17  C25  CL
CONECT      C25    3 C19  C23  H11
CONECT      C1     3 C2   C6   H12
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C1   C5   H15
CONECT      O7     2 C3   C8
CONECT      C8     4 C10  C22  O7   O9
CONECT      O9     2 C2   C8
CONECT      N12    3 C11  C13  C21
CONECT      C14    4 C13  C15  H16  H17
CONECT      N16    2 C15  C17
CONECT      O18    1 C17
CONECT      O20    1 C13
CONECT      CL     1 C23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C1
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C14
CONECT      H17    1 C14
END   
HET    DL2             42
HETNAM     DL2 5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole
HETNAM   2 DL2 -2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one
FORMUL      DL2    C18 H17 Cl1 N2 O4

RESIDUE   DL3     82
CONECT      C4     3 C5   N3   CAA
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CBQ    4 NBP  H3   H4   H5
CONECT      NBP    3 CBQ  C2   H6
CONECT      C2     3 N1   N3   NBP
CONECT      CAA    4 C4   NAH  H7   H8
CONECT      NAH    3 CAA  CAI  SAP
CONECT      CAI    4 NAH  CAJ  H9   H10
CONECT      CAJ    4 CAI  CAK  CAO  H11
CONECT      CAK    4 CAJ  CAL  H12  H13
CONECT      CAL    4 CAK  NAM  H14  H15
CONECT      NAM    3 CAL  CAN  H16
CONECT      CAN    4 NAM  CAO  H18  H19
CONECT      CAO    4 CAJ  CAN  H20  H21
CONECT      SAP    4 NAH  OAQ  OAR  CAS
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAS    3 SAP  CAX  CAT
CONECT      CAX    3 CAS  CAW  H22
CONECT      CAW    3 CAX  CAV  H23
CONECT      CAT    3 CAS  CAU  H24
CONECT      CAU    3 CAT  CAV  H25
CONECT      CAV    3 CAW  CAU  SAY
CONECT      SAY    4 CAV  OAZ  OBA  NBB
CONECT      OAZ    1 SAY
CONECT      OBA    1 SAY
CONECT      NBB    3 SAY  CBE  CBC
CONECT      CBE    4 NBB  CBF  CBI  H26
CONECT      CBF    4 CBE  CBG  H27  H28
CONECT      CBG    4 CBF  CBH  H29  H30
CONECT      CBH    4 CBG  CBI  H31  H32
CONECT      CBI    4 CBE  CBH  H33  H34
CONECT      CBC    4 NBB  CBD  H35  H36
CONECT      CBD    3 CBC  CBJ  CBN
CONECT      CBJ    3 CBD  CBK  H37
CONECT      CBK    3 CBJ  CBL  H38
CONECT      CBL    3 CBK  CL   CBM
CONECT      CL     1 CBL
CONECT      CBM    3 CBL  CBN  H39
CONECT      CBN    3 CBD  CBM  H40
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CBQ
CONECT      H4     1 CBQ
CONECT      H5     1 CBQ
CONECT      H6     1 NBP
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 NAM
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAX
CONECT      H23    1 CAW
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CBE
CONECT      H27    1 CBF
CONECT      H28    1 CBF
CONECT      H29    1 CBG
CONECT      H30    1 CBG
CONECT      H31    1 CBH
CONECT      H32    1 CBH
CONECT      H33    1 CBI
CONECT      H34    1 CBI
CONECT      H35    1 CBC
CONECT      H36    1 CBC
CONECT      H37    1 CBJ
CONECT      H38    1 CBK
CONECT      H39    1 CBM
CONECT      H40    1 CBN
END   
HET    DL3             82
HETNAM     DL3 ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-
HETNAM   2 DL3 [[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidi
HETNAM   3 DL3 n-4-ylmethyl)benzene-1,4-disulfonamide
FORMUL      DL3    C30 H39 Cl1 N6 O4 S2

RESIDUE   DL4     72
CONECT      O3     2 C27  HO3
CONECT      C27    3 O3   O2   C25
CONECT      O2     1 C27
CONECT      C25    4 C27  C26  C24  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C8   C13  H14
CONECT      C8     4 C14  C7   C9   H8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      HO3    1 O3
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    DL4             72
HETNAM     DL4 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
FORMUL      DL4    C27 H42 O3

RESIDUE   DL5     65
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 C01  O1B  O2B  O3A
CONECT      PG     4 C01  O1G  O2G  O3G
CONECT      C01    4 PB   PG   H01 H01A
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1F    4 O2'  C2F  O3'  C6F
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C1F  C2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2F    3 C1F  N2F  C3F
CONECT      N2F    3 C2F  O2F  O3F
CONECT      O2F    1 N2F
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C1F  C3'
CONECT      O3A    2 PA   PB
CONECT      C3F    3 C2F  C4F  H3F
CONECT      O3F    1 N2F
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4F    3 C3F  N4F  C5F
CONECT      N4F    3 C4F  O4F  O5F
CONECT      O4F    2 N4F  H4F
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5F    3 C4F  C6F  H5F
CONECT      O5F    1 N4F
CONECT      C6F    3 C1F  C5F  N6F
CONECT      N6F    3 C6F  O6F  O7F
CONECT      O6F    1 N6F
CONECT      O7F    1 N6F
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT      H3F    1 C3F
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5F    1 C5F
CONECT      H4F    1 O4F
END   
HET    DL5             65
HETSYN     DL5 TNP-AMPPCP
HETNAM     DL5 Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-ade
HETNAM   2 DL5 nosine (beta,gamma-methylene)triphosphate
FORMUL      DL5    C17 H19 N8 O18 P3

RESIDUE   DL6     32
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N1   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C8   O7
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     2 C8   N3
CONECT      N3     2 N2   N4
CONECT      N4     1 N3
CONECT      O7     1 C7
CONECT      O5     2 C5   C1
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    DL6             32
HETSYN     DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXY
HETSYN   2 DL6 METHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE; N-AZIDOACET
HETSYN   3 DL6 YL-BETA-D-GLUCOPYRANOSYLAMINE; N-(azidoacetyl)-beta-D-g
HETSYN   4 DL6 lucosylamine; N-(azidoacetyl)-D-glucosylamine; N-(azido
HETSYN   5 DL6 acetyl)-glucosylamine
HETNAM     DL6 N-(azidoacetyl)-beta-D-glucopyranosylamine
FORMUL      DL6    C8 H14 N4 O6

RESIDUE   DL7     72
CONECT      O3     1 C27
CONECT      C27    3 O3   O2   C25
CONECT      O2     2 C27  HO2
CONECT      C25    4 C27  C26  C24  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C8   C13  H14
CONECT      C8     3 C14  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C5     4 C6   C10  C4   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     3 C4   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      HO2    1 O2
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    DL7             72
HETNAM     DL7 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic aci
HETNAM   2 DL7 d
FORMUL      DL7    C27 H42 O3

RESIDUE   DL8     46
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C10
CONECT      C10    3 C11  C9   N4
CONECT      C9     3 C10  N2   H9
CONECT      N4     2 C10  N3
CONECT      N3     2 N4   N2
CONECT      N2     3 C9   N3   C8
CONECT      C8     4 N2   C7   H81  H82
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DL8             46
HETNAM     DL8 N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCO
HETNAM   2 DL8 PYRANOSYLAMINE
FORMUL      DL8    C16 H20 N4 O6

RESIDUE   DL9     69
CONECT      N1     3 C26  C27  C29
CONECT      C4     3 C5   C11  C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      C10    3 C5   C9   H12
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  O2
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C21  C19  H19
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H20
CONECT      C24    4 C21  C28  C25  H22
CONECT      C26    4 N1   C25  H25  H26
CONECT      C28    4 C24  C27  H29  H30
CONECT      C1     4 C2   O1   H2   H3
CONECT      C11    3 C4   C12  C18
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C20  C18  H18
CONECT      C2     4 C1   C3   H5   H4
CONECT      C23    3 C22  C18  H21
CONECT      C25    4 C24  C26  H24  H23
CONECT      C27    4 N1   C28  H28  H27
CONECT      C29    4 N1   C30  C31  H31
CONECT      C3     4 C4   C2   H7   H6
CONECT      C30    4 C29  C31  H33  H32
CONECT      C31    4 C29  C30  H34  H35
CONECT      C9     3 C8   C10  H11
CONECT      O1     2 C1   H1
CONECT      O2     2 C15  H15
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C20
CONECT      H20    1 C22
CONECT      H22    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C19
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H21    1 C23
CONECT      H24    1 C25
CONECT      H23    1 C25
CONECT      H28    1 C27
CONECT      H27    1 C27
CONECT      H31    1 C29
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H33    1 C30
CONECT      H32    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H11    1 C9
CONECT      H1     1 O1
CONECT      H15    1 O2
END   
HET    DL9             69
HETNAM     DL9 (E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydr
HETNAM   2 DL9 oxy-2-phenylpent-1-en-1-yl)phenol
FORMUL      DL9    C31 H35 N1 O2

RESIDUE   DLA     12
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C2   HO3
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 O3   C1   C3   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DLA             12
HETNAM     DLA D-LACTIC ACID
FORMUL      DLA    C3 H6 O3

RESIDUE   DLB     60
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H1
CONECT      C13    3 C12  C14  CL
CONECT      C15    3 C10  C14  H2
CONECT      C17    4 C18  C19  C9   H3
CONECT      C18    4 C17  H4   H5   H6
CONECT      C19    4 C17  H7   H8   H9
CONECT      C21    3 C22  C27  O20
CONECT      C22    3 C21  C24  O23
CONECT      C24    3 C22  C25  H10
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C21  C26  H12
CONECT      C28    4 C25  C29  H13  H14
CONECT      C1     4 C2   N6   H15  H16
CONECT      C2     4 C1   C3   H17  H18
CONECT      C3     4 C2   C4   O20  O23
CONECT      C4     4 C3   C5   H19  H20
CONECT      C5     4 C4   N6   H21  H22
CONECT      N6     3 C1   C5   C7
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C10  C17  C7   H23
CONECT      C12    3 C11  C13  H24
CONECT      C14    3 C13  C15  H25
CONECT      CL     1 C13
CONECT      O20    2 C21  C3
CONECT      O23    2 C22  C3
CONECT      C29    4 C28  C30  H26  H27
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H28
CONECT      O32    1 C30
CONECT      H1     1 C11
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C9
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 O31
END   
HET    DLB             60
HETNAM     DLB 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spi
HETNAM   2 DLB ro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic aci
HETNAM   3 DLB d
FORMUL      DLB    C25 H28 Cl1 N1 O5

RESIDUE   DLC     91
CONECT      O3     1 C24
CONECT      C24    3 O3   C23  N
CONECT      C23    4 C24  O4   C37  C22
CONECT      O4     2 C23  H1
CONECT      C37    4 C23  H2   H3   H4
CONECT      C22    4 C23  C21  H5   H6
CONECT      C21    4 C22  N    C20  H7
CONECT      N      3 C24  C21  C25
CONECT      C25    4 N    C26  H8   H9
CONECT      C26    4 C25  C29  H10  H11
CONECT      C29    3 C26  C34  C30
CONECT      C34    3 C29  C33  H12
CONECT      C33    3 C34  C32  H13
CONECT      C32    3 C33  C31  H14
CONECT      C31    3 C32  C30  H15
CONECT      C30    3 C29  C31  H16
CONECT      C20    4 C21  C19  H17  H18
CONECT      C19    4 C20  C36  C9   H19
CONECT      C36    4 C19  H20  H21  H22
CONECT      C9     4 C19  C3   C8   H23
CONECT      C3     4 C9   C35  C2   C4
CONECT      C35    4 C3   H24  H25  H26
CONECT      C2     4 C3   C7   C1   H27
CONECT      C7     4 C2   H28  H29  H30
CONECT      C8     4 C9   H31  H32  H33
CONECT      C4     4 C3   C5   H34  H35
CONECT      C5     4 C4   C6   H36  H37
CONECT      C6     4 C5   C1   H38  H39
CONECT      C1     3 C2   C6   C10
CONECT      C10    3 C1   C11  H40
CONECT      C11    3 C10  C12  H41
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C18  C16
CONECT      C18    3 C17  H42  H43
CONECT      C16    4 C17  O1   C15  H44
CONECT      O1     2 C16  H45
CONECT      C15    4 C16  C14  H46  H47
CONECT      C14    4 C15  O2   C13  H48
CONECT      O2     2 C14  H49
CONECT      C13    4 C12  C14  H50  H51
CONECT      H1     1 O4
CONECT      H2     1 C37
CONECT      H3     1 C37
CONECT      H4     1 C37
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C34
CONECT      H13    1 C33
CONECT      H14    1 C32
CONECT      H15    1 C31
CONECT      H16    1 C30
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C9
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C35
CONECT      H27    1 C2
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C10
CONECT      H41    1 C11
CONECT      H42    1 C18
CONECT      H43    1 C18
CONECT      H44    1 C16
CONECT      H45    1 O1
CONECT      H46    1 C15
CONECT      H47    1 C15
CONECT      H48    1 C14
CONECT      H49    1 O2
CONECT      H50    1 C13
CONECT      H51    1 C13
END   
HET    DLC             91
HETNAM     DLC (3R,5S)-5-{(2R,3R)-3-[(1R,2S,3Z)-3-{(2E)-2-[(3S,5R)-3,5
HETNAM   2 DLC -dihydroxy-2-methylidenecyclohexylidene]ethylidene}-1,2
HETNAM   3 DLC -dimethylcyclohexyl]-2-methylbutyl}-3-hydroxy-3-methyl-
HETNAM   4 DLC 1-(2-phenylethyl)pyrrolidin-2-one
FORMUL      DLC    C35 H51 N1 O4

RESIDUE   DLD     65
CONECT      C1B    4 C2B  O11  O5B  H1B
CONECT      C12    4 C13  O11  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      C2B    4 C1B  C3B  N2B  H2B
CONECT      C7B    3 C8B  N2B  O7B
CONECT      C8B    4 C7B  H8B H8BA H8BB
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      N14    2 C13  N15
CONECT      N15    2 N14  N16
CONECT      N16    1 N15
CONECT      N2B    3 C2B  C7B HN2B
CONECT      O11    2 C1B  C12
CONECT      O7B    1 C7B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1A
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1A    4 O4B  C2A  O5A  H1A
CONECT      C2A    4 C1A  C3A  N2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      C7A    3 C8A  N2A  O7A
CONECT      C8A    4 C7A  H8A H8AA H8AB
CONECT      N2A    3 C2A  C7A HN2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      O7A    1 C7A
CONECT      H1B    1 C1B
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2B    1 C2B
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT     H8BB    1 C8B
CONECT     HN2B    1 N2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
CONECT     HN2A    1 N2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
END   
HET    DLD             65
HETNAM     DLD 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deo
HETNAM   2 DLD xy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranos
HETNAM   3 DLD ide
FORMUL      DLD    C18 H31 N5 O11

RESIDUE   DLE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    DLE             22
HETNAM     DLE D-LEUCINE
FORMUL      DLE    C6 H13 N1 O2

RESIDUE   DLF     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DLF             22
HETSYN     DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE; 2,6-dideoxy-alpha-L-lyx
HETSYN   2 DLF o-hexopyranose; 2,6-dideoxy-alpha-L-galactopyranose; 2,
HETSYN   3 DLF 6-dideoxy-alpha-L-talopyranose; 2-deoxy-alpha-L-fucose;
HETSYN   4 DLF  2-deoxy-L-fucose; 2-deoxy-fucose
HETNAM     DLF 2-deoxy-alpha-L-fucopyranose
FORMUL      DLF    C6 H12 O4

RESIDUE   DLG     41
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H3   H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    DLG             41
HETSYN     DLG HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE; 2-HEXYLOXY-6-HYDR
HETSYN   2 DLG OXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL; hexyl 3-deoxy-beta
HETSYN   3 DLG -D-galactoside; hexyl 3-deoxy-D-galactoside; hexyl 3-de
HETSYN   4 DLG oxy-galactoside
HETNAM     DLG hexyl 3-deoxy-beta-D-galactopyranoside
FORMUL      DLG    C12 H24 O5

RESIDUE   DLH     42
CONECT      C10    4 C8   N2   H1   H2
CONECT      C11    4 C9   N2   H3   H4
CONECT      C15    3 C19  C20  CL
CONECT      C17    3 C19  C14  H5
CONECT      C18    3 C20  C14  H6
CONECT      C19    3 C15  C17  H7
CONECT      C20    3 C15  C18  H8
CONECT      C21    3 C24  C7   H9
CONECT      C22    3 C23  C6   H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C21  C23  H12
CONECT      C1     4 C8   C9   O4   O5
CONECT      C12    4 C14  C3   H13  H14
CONECT      C14    3 C17  C18  C12
CONECT      C3     3 C12  N2   O13
CONECT      C6     3 C22  C7   O5
CONECT      C7     3 C21  C6   O4
CONECT      C8     4 C10  C1   H15  H16
CONECT      C9     4 C11  C1   H17  H18
CONECT      N2     3 C10  C11  C3
CONECT      O13    1 C3
CONECT      O4     2 C1   C7
CONECT      O5     2 C1   C6
CONECT      CL     1 C15
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
END   
HET    DLH             42
HETNAM     DLH 2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperi
HETNAM   2 DLH dine]-1'-yl-ethanone
FORMUL      DLH    C19 H18 Cl1 N1 O3

RESIDUE   DLI     50
CONECT      C4     3 C5   C3   F10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   F13
CONECT      C7     4 C8   C3   C9   H7
CONECT      C8     4 C7   N11  H81  H82
CONECT      C10    4 S1  H101 H102 H103
CONECT      C17    3 N16  N18  H17
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C19  C23  C27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C25  C27  S1
CONECT      C1     3 C6   C2   F15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C7   C2
CONECT      C9     4 C7   C12  N22  H9
CONECT      F10    1 C4
CONECT      N11    3 C8   C12  C14
CONECT      C12    4 C9   N11 H121 H122
CONECT      F13    1 C6
CONECT      C14    3 C20  N11  N16
CONECT      F15    1 C1
CONECT      N16    2 C17  C14
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  C21  N18
CONECT      N22    3 C9  H221 H222
CONECT      C23    3 C21  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C21  C26  H27
CONECT      S1     4 C10  C26  O2   O1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    DLI             50
HETNAM     DLI (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-
HETNAM   2 DLI 4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
FORMUL      DLI    C21 H19 F3 N4 O2 S1

RESIDUE   DLJ     53
CONECT      C10    4 C11  O09  H1   H2
CONECT      C15    4 C16  N13  H3   H4
CONECT      C17    4 C12  C16  H5   H6
CONECT      C20    3 C21  C18  H7
CONECT      C21    3 C20  C22  N29
CONECT      C22    3 C21  C23  N19
CONECT      C24    3 C23  O25  O26
CONECT      C28    3 C27  N29  H8
CONECT      C02    3 C03  C07  CL1
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C18  O09  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C17  C11  N13  H16
CONECT      C14    4 N13  H17  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C18    3 C20  C08  N19
CONECT      C23    3 C22  C24  C27
CONECT      C27    3 C28  C23  H22
CONECT      N13    3 C15  C12  C14
CONECT      N19    3 C22  C18  H24
CONECT      N29    2 C21  C28
CONECT      O09    2 C10  C08
CONECT      O25    1 C24
CONECT      O26    2 C24  H25
CONECT      CL1    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C28
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C27
CONECT      H24    1 N19
CONECT      H25    1 O26
END   
HET    DLJ             53
HETNAM     DLJ 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl
HETNAM   2 DLJ ]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic 
HETNAM   3 DLJ acid
FORMUL      DLJ    C22 H24 Cl1 N3 O3

RESIDUE   DLK     46
CONECT      C12    4 C07  C11  H1   H2
CONECT      C13    4 C14  H3   H4   H5
CONECT      C14    3 C13  C10  N01
CONECT      C15    3 C16  C20  N01
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C01  C05  H10
CONECT      C07    4 C12  C01  C08  H11
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    3 C08  C10  O02
CONECT      C10    3 C14  C09  C11
CONECT      C11    3 C12  C10  O01
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C15  C19  O03
CONECT      C21    4 O03  H18  H19  H20
CONECT      N01    3 C14  C15  H22
CONECT      O01    1 C11
CONECT      O02    1 C09
CONECT      O03    2 C20  C21
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H22    1 N01
END   
HET    DLK             46
HETNAM     DLK 2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-c
HETNAM   2 DLK yclohexanedione
FORMUL      DLK    C21 H21 N1 O3

RESIDUE   DLL     52
CONECT      O      1 CAZ
CONECT      CB     4 CG   CAZ HB1C HB2C
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE2  CE1  HZ
CONECT      P      4 O2P  O3P  O1P  O5'
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O1P    2 P    CAZ
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      CAZ    3 O    CB   O1P
CONECT      N6     3 C6  H61N H62N
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      N1     2 C6   C2
CONECT      C3'    4 O3'  C2'  C4'  HA
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 O3'
CONECT      HA     1 C3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
END   
HET    DLL             52
HETNAM     DLL 5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE
FORMUL      DLL    C18 H20 N5 O8 P1

RESIDUE   DLM     33
CONECT      O12    2 C11  C4
CONECT      C11    3 O12  C14  C10
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H1
CONECT      C1     3 C2   C6   H2
CONECT      C2     3 C1   C3   O30
CONECT      O21    2 C16  H3
CONECT      O22    2 C18  H4
CONECT      C3     3 C2   C9   C4
CONECT      C18    3 O22  C19  C17
CONECT      C19    3 C14  C18  H5
CONECT      C17    3 C18  O24  C16
CONECT      O24    2 C17  H6
CONECT      C16    3 C15  O21  C17
CONECT      C10    3 C11  O27  C9
CONECT      O27    2 C10  H7
CONECT      C9     3 C3   C10  H8
CONECT      C4     3 O12  C3   C5
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C1   C5   O29
CONECT      O29    2 C6   H10
CONECT      O30    2 C2   H11
CONECT      H1     1 C15
CONECT      H2     1 C1
CONECT      H3     1 O21
CONECT      H4     1 O22
CONECT      H5     1 C19
CONECT      H6     1 O24
CONECT      H7     1 O27
CONECT      H8     1 C9
CONECT      H9     1 C5
CONECT      H10    1 O29
CONECT      H11    1 O30
END   
HET    DLM             33
HETSYN     DLM Delphinidin
HETNAM     DLM 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium
FORMUL      DLM    C15 H11 O7 1+

RESIDUE   DLN     37
CONECT      C20    4 C19 H201 H202 H203
CONECT      C19    4 C20  C21  N7   H19
CONECT      C21    4 C19 H211 H212 H213
CONECT      N7     3 C19  N8   C3
CONECT      N8     2 N7   CAI
CONECT      C3     3 N7   N2   C4
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N6   H1
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N10  C4
CONECT      N10    3 C5  H101 H102
CONECT      C4     3 C3   C5   CAI
CONECT      C11    2 C12  CAM
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  O18
CONECT      O18    2 C14  H18
CONECT      CAI    3 N8   C4   CAM
CONECT      CAM    2 C11  CAI
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1     1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H18    1 O18
END   
HET    DLN             37
HETNAM     DLN 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimid
HETNAM   2 DLN in-3-yl]ethynyl}phenol
FORMUL      DLN    C16 H15 N5 O1

RESIDUE   DLP    134
CONECT      C1     4 C2   O3P HC11 HC12
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      C4     4 C5   O4P HC41 HC42
CONECT      C5     4 C4   N   HC51 HC52
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      C8     4 N   HC81 HC82 HC83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    DLP            134
HETSYN     DLP DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE
HETNAM     DLP 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      DLP    C44 H80 N1 O8 P1

RESIDUE   DLR     37
CONECT      CAJ    3 CAS  CAR  HAJ
CONECT      CAS    3 CAJ  CAI  CAT
CONECT      CAI    3 CAS  NAM  HAI
CONECT      NAM    2 CAI  NAN
CONECT      NAN    3 NAM  CAT  HAN
CONECT      CAT    3 CAS  NAN  CAH
CONECT      CAH    3 CAT  CAG  HAH
CONECT      CAG    3 CAH  CAR  HAG
CONECT      CAR    3 CAJ  CAG  CAU
CONECT      CAU    4 CAR  SAO  NAV  HAU
CONECT      SAO    2 CAU  CAK
CONECT      CAK    4 SAO  CAP HAK1 HAK2
CONECT      CAP    3 CAK  OAA  NAV
CONECT      OAA    1 CAP
CONECT      NAV    3 CAU  CAP  CAL
CONECT      CAL    4 NAV  CAQ HAL1 HAL2
CONECT      CAQ    3 CAL  CAE  CAF
CONECT      CAE    3 CAQ  CAC  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAQ  CAD  HAF
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAN    1 NAN
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAU    1 CAU
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
END   
HET    DLR             37
HETNAM     DLR (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
FORMUL      DLR    C17 H15 N3 O1 S1

RESIDUE   DLS     34
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      C1     3 C2   O1   N
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      OH     1 CH
CONECT      CH     3 NZ   CH3  OH
CONECT      OXT    2 C    HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HXT    1 OXT
END   
HET    DLS             34
HETNAM     DLS DI-ACETYL-LYSINE
FORMUL      DLS    C10 H18 N2 O4

RESIDUE   DLT     29
CONECT      CAF    4 CAE  N3  HAF1 HAF2
CONECT      CAE    4 CAF  F26 HAE1 HAE2
CONECT      CAA    4 N3  HAA1 HAA2 HAA3
CONECT      CAH    4 N3  HAH1 HAH2 HAH3
CONECT      CAJ    4 CAK  N3  HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    3 CAL  OAC  OAB
CONECT      N3     4 CAF  CAA  CAH  CAJ
CONECT      OAC    2 CAM  HAC
CONECT      F26    1 CAE
CONECT      OAB    1 CAM
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 OAC
END   
HET    DLT             29
HETNAM     DLT 3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminiu
HETNAM   2 DLT m
FORMUL      DLT    C8 H17 F1 N1 O2 1+

RESIDUE   DLU     49
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      OAC    1 CAS
CONECT      OAD    1 CAZ
CONECT      OAE    2 CAW  H20
CONECT      FAF    1 CAT
CONECT      FAG    1 CAU
CONECT      CAH    3 CAI  CAT  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAT  CAU  HAJ
CONECT      CAK    3 CAX  NBD  HAK
CONECT      CAL    4 CAM  OAQ  HAL HALA
CONECT      CAM    4 CAL  CBA  HAM HAMA
CONECT      CAN    4 NAP  CAV  HAN HANA
CONECT      CAO    4 CBB  NBD  HAO HAOA
CONECT      NAP    3 CAN  CAR HNAP
CONECT      OAQ    2 CAL  CBB
CONECT      CAR    3 OAB  NAP  CAX
CONECT      CAS    3 OAC  CAY  NBC
CONECT      CAT    3 FAF  CAH  CAJ
CONECT      CAU    3 FAG  CAJ  CAV
CONECT      CAV    3 CAI  CAN  CAU
CONECT      CAW    3 OAE  CAY  CAZ
CONECT      CAX    3 CAK  CAR  CAZ
CONECT      CAY    3 CAS  CAW  NBD
CONECT      CAZ    3 OAD  CAW  CAX
CONECT      CBA    4 CAA  CAM  NBC  HBA
CONECT      CBB    4 CAO  OAQ  NBC  HBB
CONECT      NBC    3 CAS  CBA  CBB
CONECT      NBD    3 CAK  CAO  CAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      H20    1 OAE
END   
HET    DLU             49
HETSYN     DLU Dolutegravir
HETNAM     DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8
HETNAM   2 DLU -dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyr
HETNAM   3 DLU azino[2,1-b][1,3]oxazine-9-carboxamide
FORMUL      DLU    C20 H19 F2 N3 O5

RESIDUE   DLW     49
CONECT      C10    3 C11  C14  C09
CONECT      C12    4 C11  C07  H1   H2
CONECT      C21    4 C22  O03  H3   H4
CONECT      C11    3 C10  C12  O01
CONECT      C16    3 C15  C17  H5
CONECT      C14    3 C10  C13  N01
CONECT      C22    4 C21  H6   H7   H8
CONECT      C15    3 C16  C20  N01
CONECT      C13    4 C14  H9   H10  H11
CONECT      C20    3 C15  C19  O03
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H15
CONECT      C03    3 C02  C04  H16
CONECT      C04    3 C03  C05  H17
CONECT      C05    3 C04  C06  H18
CONECT      C06    3 C01  C05  H19
CONECT      C07    4 C12  C01  C08  H20
CONECT      C08    4 C07  C09  H21  H22
CONECT      C09    3 C10  C08  O02
CONECT      N01    2 C14  C15
CONECT      O01    1 C11
CONECT      O02    2 C09  H23
CONECT      O03    2 C21  C20
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C16
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C02
CONECT      H16    1 C03
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C06
CONECT      H20    1 C07
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 O02
END   
HET    DLW             49
HETSYN     DLW KNI-10075
HETNAM     DLW (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-car
HETNAM   2 DLW bonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one
FORMUL      DLW    C22 H23 N1 O3

RESIDUE   DLX    113
CONECT      C47    4 C15  H1   H2   H3
CONECT      C46    4 C19  H4   H5   H6
CONECT      C45    4 C23  H7   H8   H9
CONECT      C44    4 C27  H10  H11  H12
CONECT      C43    4 C31  H13  H14  H15
CONECT      C42    4 C35  H16  H17  H18
CONECT      C41    4 C39  H19  H20  H21
CONECT      C40    4 C39  H22  H23  H24
CONECT      C39    4 C41  C40  C38  H25
CONECT      C38    4 C39  C37  H26  H27
CONECT      C37    4 C38  C36  H28  H29
CONECT      C36    4 C37  C35  H30  H31
CONECT      C35    4 C42  C36  C34  H32
CONECT      C34    4 C35  C33  H33  H34
CONECT      C33    4 C34  C32  H35  H36
CONECT      C32    4 C33  C31  H37  H38
CONECT      C31    3 C43  C32  C30
CONECT      C30    3 C31  C29  H39
CONECT      C29    4 C30  C28  H40  H41
CONECT      C28    4 C29  C27  H42  H43
CONECT      C27    3 C44  C28  C26
CONECT      C26    3 C27  C25  H44
CONECT      C25    4 C26  C24  H45  H46
CONECT      C24    4 C25  C23  H47  H48
CONECT      C23    3 C45  C24  C22
CONECT      C22    3 C23  C21  H49
CONECT      C21    4 C22  C20  H50  H51
CONECT      C20    4 C21  C19  H52  H53
CONECT      C19    3 C46  C20  C18
CONECT      C18    3 C19  C17  H54
CONECT      C17    4 C18  C16  H55  H56
CONECT      C16    4 C17  C15  H57  H58
CONECT      C15    3 C47  C16  C14
CONECT      C14    3 C15  C13  H59
CONECT      C13    4 C14  C05  H60  H61
CONECT      O12    1 C04
CONECT      O11    1 C01
CONECT      C10    3 C09  C03  H62
CONECT      C09    3 C10  C08  H63
CONECT      C08    3 C09  C07  H64
CONECT      C07    3 C08  C02  H65
CONECT      C06    3 C05  C01  H66
CONECT      C05    3 C13  C06  C04
CONECT      C04    3 O12  C05  C03
CONECT      C03    3 C10  C04  C02
CONECT      C02    3 C07  C03  C01
CONECT      C01    3 O11  C06  C02
CONECT      H1     1 C47
CONECT      H2     1 C47
CONECT      H3     1 C47
CONECT      H4     1 C46
CONECT      H5     1 C46
CONECT      H6     1 C46
CONECT      H7     1 C45
CONECT      H8     1 C45
CONECT      H9     1 C45
CONECT      H10    1 C44
CONECT      H11    1 C44
CONECT      H12    1 C44
CONECT      H13    1 C43
CONECT      H14    1 C43
CONECT      H15    1 C43
CONECT      H16    1 C42
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C41
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C40
CONECT      H25    1 C39
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C35
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C32
CONECT      H38    1 C32
CONECT      H39    1 C30
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 C26
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C24
CONECT      H48    1 C24
CONECT      H49    1 C22
CONECT      H50    1 C21
CONECT      H51    1 C21
CONECT      H52    1 C20
CONECT      H53    1 C20
CONECT      H54    1 C18
CONECT      H55    1 C17
CONECT      H56    1 C17
CONECT      H57    1 C16
CONECT      H58    1 C16
CONECT      H59    1 C14
CONECT      H60    1 C13
CONECT      H61    1 C13
CONECT      H62    1 C10
CONECT      H63    1 C09
CONECT      H64    1 C08
CONECT      H65    1 C07
CONECT      H66    1 C06
END   
HET    DLX            113
HETNAM     DLX 2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,
HETNAM   2 DLX 19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]nap
HETNAM   3 DLX hthalene-1,4-dione
FORMUL      DLX    C45 H66 O2

RESIDUE   DLY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    DLY             24
HETNAM     DLY D-LYSINE
FORMUL      DLY    C6 H14 N2 O2

RESIDUE   DLZ     41
CONECT      C7     4 C7A  H7   H7A  H7B
CONECT      C7A    3 C7   C5A  N8
CONECT      C5A    3 C7A  C6   N5
CONECT      C6     4 C5A  H6   H6A  H6B
CONECT      N5     2 C5A  C4A
CONECT      C4A    3 N5   C4   C8
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C8
CONECT      C8     3 C4A  N1   N8
CONECT      N8     3 C7A  C8   C1'
CONECT      C1'    4 N8   C2'  H1' H1'A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    DLZ             41
HETSYN     DLZ 6,7-dimethyl-8-(1'-D-ribityl) lumazine
HETNAM     DLZ 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8
HETNAM   2 DLZ (2H)-yl)-D-ribitol
FORMUL      DLZ    C13 H18 N4 O6

RESIDUE   DM0     36
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   CM1  CM2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ   HH1 HH1A HH1B
CONECT      CH2    4 NZ   HH2 HH2A HH2B
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      CM1    4 N    HM1 HM1A HM1B
CONECT      CM2    4 N    HM2 HM2A HM2B
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT     HH1B    1 CH1
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT     HH2B    1 CH2
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HXT    1 OXT
END   
HET    DM0             36
HETNAM     DM0 N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine
FORMUL      DM0    C10 H22 N2 O2

RESIDUE   DM1     67
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM1             67
HETSYN     DM1 DAUNORUBICIN
HETNAM     DM1 DAUNOMYCIN
FORMUL      DM1    C27 H29 N1 O10

RESIDUE   DM2     68
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM2             68
HETSYN     DM2 ADRIAMYCIN
HETNAM     DM2 DOXORUBICIN
FORMUL      DM2    C27 H29 N1 O11

RESIDUE   DM3     66
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM3             66
HETNAM     DM3 6-DEOXYDAUNOMYCIN
FORMUL      DM3    C27 H29 N1 O9

RESIDUE   DM4     64
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM4             64
HETNAM     DM4 1-O-DEMETHYL-6-DEOXYDOXORUBICIN
FORMUL      DM4    C26 H27 N1 O10

RESIDUE   DM5     63
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM5             63
HETSYN     DM5 4-DEMETHOXY-DAUNORUBICIN
HETNAM     DM5 IDARUBICIN
FORMUL      DM5    C26 H27 N1 O9

RESIDUE   DM6     69
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11 HO11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14 HO14
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O4'    2 C4' HO'4
CONECT      O5'    2 C1'  C5'
CONECT      N3'    4 C3' HN'1 HN'2 HN'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO14    1 O14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HO'4    1 O4'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT     HN'3    1 N3'
END   
HET    DM6             69
HETSYN     DM6 4'-EPIADRIAMYCIN
HETNAM     DM6 4'-EPIDOXORUBICIN
FORMUL      DM6    C27 H30 N1 O11 1+

RESIDUE   DM7     68
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C20 H101 H102
CONECT      C11    3 C18  C20  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11 HO11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14 HO14
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  I4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      N3'    4 C3' HN'1 HN'2 HN'3
CONECT      I4'    1 C4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO14    1 O14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT     HN'3    1 N3'
END   
HET    DM7             68
HETSYN     DM7 4'-DEOXY-4'-IODOADRIAMYCIN
HETNAM     DM7 4'-DEOXY-4'-IODODOXORUBICIN
FORMUL      DM7    C27 H29 I1 N1 O10 1+

RESIDUE   DM8     67
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   H6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   H9
CONECT      O11    2 C11  H11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  BR   H2'
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      O4'    2 C4' HO4'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      BR     1 C2'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H6     1 O6
CONECT      H9     1 O9
CONECT      H11    1 O11
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HO4'    1 O4'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
END   
HET    DM8             67
HETSYN     DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE
HETNAM     DM8 2'-BROMO-4'-EPIDAUNORUBICIN
FORMUL      DM8    C27 H28 Br1 N1 O10

RESIDUE   DM9     83
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C16
CONECT      O4     2 C4   C21
CONECT      C5     3 O5   C16  C17
CONECT      O5     2 C5   HO5
CONECT      C6     3 O6   C17  C20
CONECT      O6     2 C6   HO6
CONECT      C7     4 O7   C8   C20  H7
CONECT      O7     2 C7   C1'
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  C13
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 O11  C18  C19
CONECT      O11    2 C11 HO11
CONECT      C12    3 O12  C15  C18
CONECT      O12    2 C12 HO12
CONECT      C13    3 C9   O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C31  C41
CONECT      C31    4 N3'  O31 H311 H312
CONECT      O31    2 C31 HO31
CONECT      C41    4 N3'  C42 H411 H412
CONECT      C42    4 C41  O42 H421 H422
CONECT      O42    2 C42  C43
CONECT      C43    4 O42 H431 H432 H433
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO31    1 O31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    DM9             83
HETNAM     DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN
FORMUL      DM9    C31 H39 N1 O12

RESIDUE   DMA     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    DMA             26
HETNAM     DMA DIMETHYLALLYL DIPHOSPHATE
FORMUL      DMA    C5 H12 O7 P2

RESIDUE   DMB     34
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CM3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  CM5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CM3    4 C3' HM31 HM32 HM33
CONECT      CM5    4 C5' HM51 HM52 HM53
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    DMB             34
HETNAM     DMB 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      DMB    C15 H14 N2 O3

RESIDUE   DMC     37
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     3 C    CB1  CB2
CONECT      CB1    3 CA   CG   HB1
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  OH
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  N
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      OH     2 CD1  HO
CONECT      N      3 CZ   CH1  CH2
CONECT      CH1    4 N    CM1 HH11 HH12
CONECT      CH2    4 N    CM2 HH21 HH22
CONECT      CM1    4 CH1 HM11 HM12 HM13
CONECT      CM2    4 CH2 HM21 HM22 HM23
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HO     1 OH
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HXT    1 OXT
END   
HET    DMC             37
HETSYN     DMC PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
HETNAM     DMC 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC 
HETNAM   2 DMC ACID
FORMUL      DMC    C14 H19 N1 O3

RESIDUE   DMD     21
CONECT      N3     3 C2   C3A HN31
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT     HN31    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DMD             21
HETNAM     DMD 5,6-DIMETHYLBENZIMIDAZOLE
FORMUL      DMD    C9 H10 N2

RESIDUE   DME     56
CONECT      N1     4 C2   C13  C14  C15
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    4 C11  C16  C17  C18
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H151 H152 H153
CONECT      C16    4 N12 H161 H162 H163
CONECT      C17    4 N12 H171 H172 H173
CONECT      C18    4 N12 H181 H182 H183
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    DME             56
HETNAM     DME DECAMETHONIUM ION
FORMUL      DME    C16 H38 N2 2+

RESIDUE   DMF     12
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    HC
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HC     1 C
END   
HET    DMF             12
HETNAM     DMF DIMETHYLFORMAMIDE
FORMUL      DMF    C3 H7 N1 O1

RESIDUE   DMG     16
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C      3 OXT  O    CA
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      3 CA   C4   C5
CONECT      C4     4 N    H41  H42  H43
CONECT      C5     4 N    H51  H52  H53
CONECT      HXT    1 OXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    DMG             16
HETSYN     DMG DIMETHYLGLYCINE
HETNAM     DMG N,N-DIMETHYLGLYCINE
FORMUL      DMG    C4 H9 N1 O2

RESIDUE   DMH     23
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    4 ND2 HE11 HE12 HE13
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HXT    1 OXT
END   
HET    DMH             23
HETNAM     DMH N4,N4-DIMETHYL-ASPARAGINE
FORMUL      DMH    C6 H12 N2 O3

RESIDUE   DMI     16
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     3 C2   CM3  C4
CONECT      CM3    4 N3  HM31 HM32 HM33
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    DMI             16
HETNAM     DMI 2,3-DIMETHYLIMIDAZOLIUM ION
FORMUL      DMI    C5 H9 N2 1+

RESIDUE   DMJ     24
CONECT      C4     4 O4   C3   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N5   H11  H12
CONECT      N5     3 C1   C5   HN5
CONECT      C5     4 C4   N5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DMJ             24
HETNAM     DMJ 1-DEOXYMANNOJIRIMYCIN
FORMUL      DMJ    C6 H13 N1 O4

RESIDUE   DMK     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    3 CB   OD1  OD2
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      OD1    2 CG1  HD1
CONECT      OD2    1 CG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HD1    1 OD1
CONECT      HO1    1 OXT
END   
HET    DMK             22
HETNAM     DMK 3,3-DIMETHYL ASPARTIC ACID
FORMUL      DMK    C6 H11 N1 O4

RESIDUE   DML      8
CONECT      CM1    3HM11 HM12 HM13
CONECT      CM2    3HM21 HM22 HM23
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    DML              8
HETNAM     DML TERMINAL DIMETHYL
FORMUL      DML    C2 H6

RESIDUE   DMM     83
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C33  C53
CONECT      C33    4 N3'  C23 H331 H332
CONECT      C23    4 C33  O16  O23  H23
CONECT      O16    2 C23  C63
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      O23    2 C23  C73
CONECT      C73    4 O23 H731 H732 H733
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H23    1 C23
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
END   
HET    DMM             83
HETNAM     DMM 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN
FORMUL      DMM    C32 H37 N1 O13

RESIDUE   DMN     10
CONECT      N1     3 C2   C3   HN1
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DMN             10
HETNAM     DMN DIMETHYLAMINE
FORMUL      DMN    C2 H7 N1

RESIDUE   DMO     24
CONECT      CAO    4 CO   NO   CBO  C
CONECT      CO     4 CAO  F1   F2  HCO1
CONECT      NO     3 CAO HNO1 HNO2
CONECT      CBO    4 CAO  CGO HBO1 HBO2
CONECT      CGO    4 CBO  CDO HGO1 HGO2
CONECT      CDO    4 CGO  NEO HDO1 HDO2
CONECT      NEO    3 CDO HEO1 HEO2
CONECT      C      3 CAO  O    OH
CONECT      O      1 C
CONECT      OH     2 C    HXT
CONECT      F1     1 CO
CONECT      F2     1 CO
CONECT     HCO1    1 CO
CONECT     HNO1    1 NO
CONECT     HNO2    1 NO
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HGO1    1 CGO
CONECT     HGO2    1 CGO
CONECT     HDO1    1 CDO
CONECT     HDO2    1 CDO
CONECT     HEO1    1 NEO
CONECT     HEO2    1 NEO
CONECT      HXT    1 OH
END   
HET    DMO             24
HETNAM     DMO ALPHA-DIFLUOROMETHYLORNITHINE
FORMUL      DMO    C6 H12 F2 N2 O2

RESIDUE   DMP     80
CONECT      C1     3 N2   N7   O1
CONECT      C3     4 C4   C30  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C60  N7   H6
CONECT      C20    4 C21  N2  H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C24  O27 H271 H272
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C60    4 C6   C61 H601 H602
CONECT      C61    3 C60  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C70    4 C71  N7  H701 H702
CONECT      C71    3 C70  C72  C76
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  C77
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C71  C75  H76
CONECT      C77    4 C74  O77 H771 H772
CONECT      N2     3 C1   C3   C20
CONECT      N7     3 C1   C6   C70
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O27    2 C27 HO27
CONECT      O77    2 C77 HO77
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     HO27    1 O27
CONECT     HO77    1 O77
END   
HET    DMP             80
HETSYN     DMP DMP323(INHIBITOR OF DUPONT MERCK)
HETNAM     DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 DMP S(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7
HETNAM   3 DMP -BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE
FORMUL      DMP    C35 H38 N2 O5

RESIDUE   DMQ     76
CONECT      C1     3 O1   N2   N7
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      C7     4 N7   C70 H71A  H72
CONECT      N7     3 C1   C6   C7
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C28    3 C23  N29  C29
CONECT      N29    3 C28 HN21 HN22
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  N79  C77
CONECT      N79    3 C72 HN71 HN72
CONECT      C77    3 C72  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN21    1 N29
CONECT     HN22    1 N29
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT     HN71    1 N79
CONECT     HN72    1 N79
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    DMQ             76
HETSYN     DMQ DMP450(INHIBITOR OF DUPONT MERCK)
HETNAM     DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 DMQ S(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHE
HETNAM   3 DMQ NYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      DMQ    C33 H36 N4 O3

RESIDUE   DMR     15
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4A  O4B
CONECT      O4A    2 C4  HO41
CONECT      O4B    1 C4
CONECT     HO11    1 O1B
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HO41    1 O4A
END   
HET    DMR             15
HETSYN     DMR D-Malate
HETNAM     DMR 2-HYDROXY-SUCCINIC ACID
FORMUL      DMR    C4 H6 O5

RESIDUE   DMS     10
CONECT      S      3 O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    H11  H12  H13
CONECT      C2     4 S    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DMS             10
HETNAM     DMS DIMETHYL SULFOXIDE
FORMUL      DMS    C2 H6 O1 S1

RESIDUE   DMT     36
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   CD1  CD2  CD3
CONECT      CD1    4 CG2  CE  HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CE     3 CD1  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OG1    2 CB   HG1
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    DMT             36
HETNAM     DMT 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID
FORMUL      DMT    C11 H21 N1 O3

RESIDUE   DMU     75
CONECT      C1     4 C2   C6   O49  H1
CONECT      C2     4 C1   C3   O55  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C57  H4
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   O16  H5
CONECT      O7     2 C3   C10
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19  H6   H7
CONECT      C19    4 C18  C22  H8   H9
CONECT      C22    4 C19  C25  H10  H11
CONECT      C25    4 C22  C28  H12  H13
CONECT      C28    4 C25  C31  H14  H15
CONECT      C31    4 C28  C34  H16  H17
CONECT      C34    4 C31  C37  H18  H19
CONECT      C37    4 C34  C40  H20  H21
CONECT      C40    4 C37  C43  H22  H23
CONECT      C43    4 C40  H24  H25  H26
CONECT      O49    2 C1   H27
CONECT      O55    2 C2   H28
CONECT      C57    4 C4   O61  H29  H30
CONECT      O61    2 C57  H31
CONECT      C5     4 C7   C10  O3   H32
CONECT      C7     4 C5   C8   O4   H33
CONECT      C8     4 C7   C9   O2   H34
CONECT      C9     4 C8   O1   C11  H35
CONECT      O1     2 C9   C10
CONECT      C10    4 O7   C5   O1   H36
CONECT      O2     2 C8   H37
CONECT      O3     2 C5   H38
CONECT      O4     2 C7   H39
CONECT      C11    4 C9   O6   H40  H41
CONECT      O6     2 C11  H42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C43
CONECT      H25    1 C43
CONECT      H26    1 C43
CONECT      H27    1 O49
CONECT      H28    1 O55
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 C5
CONECT      H33    1 C7
CONECT      H34    1 C8
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 O2
CONECT      H38    1 O3
CONECT      H39    1 O4
CONECT      H40    1 C11
CONECT      H41    1 C11
CONECT      H42    1 O6
END   
HET    DMU             75
HETSYN     DMU DECYLMALTOSIDE
HETNAM     DMU DECYL-BETA-D-MALTOPYRANOSIDE
FORMUL      DMU    C22 H42 O11

RESIDUE   DMV     22
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   C32  C4   O31
CONECT      C32    4 C3  H323 H322 H321
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   H53  H52  H51
CONECT      O11    2 C1   H1O
CONECT      O12    1 C1
CONECT      O21    2 C2   H21
CONECT      O31    2 C3   H31
CONECT      H2     1 C2
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H1O    1 O11
CONECT      H21    1 O21
CONECT      H31    1 O31
END   
HET    DMV             22
HETNAM     DMV 2,3-DIHYDROXY-VALERIANIC ACID
FORMUL      DMV    C6 H12 O4

RESIDUE   DMW     24
CONECT      C5     3 C5M  C4   C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   O4   C3
CONECT      O4     1 C4
CONECT      C3     3 C4   C2   C3A
CONECT      C2     3 C3   C1   C3D
CONECT      C1     3 C2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C5   C1   C6M
CONECT      C3A    3 C3   C3B  H3A
CONECT      C3B    3 C3A  C3C  H3B
CONECT      C3C    3 C3B  C3D  H3C
CONECT      C3D    3 C2   C3C  H3D
CONECT      C6M    4 C6  H6M1 H6M2 H6M3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    DMW             24
HETNAM     DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE
FORMUL      DMW    C12 H10 O2

RESIDUE   DMX     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     4 C7   C9   C12  C13
CONECT      C9     4 N8   C17  H91  H92
CONECT      C10    4 S11  C17 H101 H102
CONECT      S11    4 C10  O14  O15  O16
CONECT      C12    4 N8  H121 H122 H123
CONECT      C13    4 N8  H131 H132 H133
CONECT      O14    1 S11
CONECT      O15    1 S11
CONECT      O16    1 S11
CONECT      C17    4 C9   C10 H171 H172
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    DMX             36
HETNAM     DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
FORMUL      DMX    C12 H19 N1 O3 S1

RESIDUE   DMY     62
CONECT      C1     3 O1   N1   H1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   C7
CONECT      N2     3 C4   C5   C6
CONECT      C5     3 C2   N2   H5
CONECT      C6     4 N2   H61  H62  H63
CONECT      C7     3 C4   O2   N3
CONECT      O2     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     3 N3   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   C13
CONECT      N4     3 C10  C11  C12
CONECT      C11    3 C8   N4   H11
CONECT      C12    4 N4  H121 H122 H123
CONECT      C13    3 C10  O3   N5
CONECT      O3     1 C13
CONECT      N5     3 C13  C14  HN5
CONECT      C14    3 N5   C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N6   C19
CONECT      N6     3 C16  C17  C18
CONECT      C17    3 C14  N6   H17
CONECT      C18    4 N6  H181 H182 H183
CONECT      C19    3 C16  O4   N7
CONECT      O4     1 C19
CONECT      N7     3 C19  C20  HN7
CONECT      C20    4 N7   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  N8   N9
CONECT      N8     2 C22  HN8
CONECT      N9     3 C22 HN91 HN92
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN8    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    DMY             62
HETSYN     DMY DISTAMYCIN; STALLIMYCIN
HETNAM     DMY DISTAMYCIN A
FORMUL      DMY    C22 H27 N9 O4

RESIDUE   DMZ     40
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C18  C20  C41
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C21  C17  S2
CONECT      C17    3 C18  C16  H17
CONECT      C41    4 C19 H411 H412 H413
CONECT      S2     4 C16  O3   O4   N6
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N6     3 S2   C31  C22
CONECT      C31    4 N6  H311 H312 H313
CONECT      C22    3 N6   C23  N8
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N7   H24
CONECT      N7     2 C24  N8
CONECT      N8     3 C22  N7   C25
CONECT      C25    3 N8   C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    DMZ             40
HETSYN     DMZ DIMETHYLSULFAPHENAZOLE
HETNAM     DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESU
HETNAM   2 DMZ LFONAMIDE
FORMUL      DMZ    C17 H17 N3 O2 S1

RESIDUE    DN     23
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'2
CONECT      C1'    4 O4'  C2'  H1' H1'2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'2    1 C2'
END   
HET    DN              23
HETNAM     DN  UNKNOWN 2'-DEOXYNUCLEOTIDE
FORMUL      DN     C5 H11 O6 P1

RESIDUE   DN0     61
CONECT      C10    3 C15  C11  O09
CONECT      C13    3 C12  C14  C16
CONECT      C15    3 C10  C14 H151
CONECT      C17    3 C16  C18 H171
CONECT      C21    3 C16  N20 H211
CONECT      C22    4 C19  C23 H222 H221
CONECT      C26    4 C27  N25 H261 H262
CONECT      C28    3 C27  C29 H281
CONECT      C01    4 C06  O02 H012 H011
CONECT      C03    4 C04  O02 H032 H031
CONECT      C04    4 C03  N05 H041 H042
CONECT      C06    4 C01  N05 H061 H062
CONECT      C07    4 C08  N05 H072 H071
CONECT      C08    4 C07  O09 H082 H081
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    3 C13  C17  C21
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C22  C18  N20
CONECT      C23    3 C22  N25  O24
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C27  C31 H321
CONECT      N05    3 C04  C06  C07
CONECT      N20    2 C21  C19
CONECT      N25    3 C26  C23 H251
CONECT      O02    2 C01  C03
CONECT      O09    2 C10  C08
CONECT      O24    1 C23
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H181    1 C18
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H251    1 N25
END   
HET    DN0             61
HETNAM     DN0 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{
HETNAM   2 DN0 N}-(phenylmethyl)ethanamide
FORMUL      DN0    C26 H29 N3 O3

RESIDUE   DN1     70
CONECT      N1     3 C2   C24  H1
CONECT      C2     4 N1   C1   C22  C23
CONECT      C1     3 C2   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H3
CONECT      C4     4 N3   C5   C9   H4
CONECT      C5     4 C4   C8  H5C1 H5C2
CONECT      C6     4 C8  H6C1 H6C2 H6C3
CONECT      C7     4 C8  H7C1 H7C2 H7C3
CONECT      C8     4 C5   C6   C7   H8
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14  H13 H13D
CONECT      C14    4 C13  F15  F16  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C12  C18  O21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O21    2 C17  H21
CONECT      C22    4 C2   C30 H221 H222
CONECT      C23    4 C2   C25 H231 H232
CONECT      C24    3 N1   C25  C26
CONECT      C25    3 C23  C24  C27
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      C30    3 C22  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  S33  H32
CONECT      S33    2 C32  C34
CONECT      C34    3 C30  S33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13D    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 O19
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H37    1 O37
END   
HET    DN1             70
HETSYN     DN1 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)MET
HETNAM   2 DN1 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A
HETNAM   3 DN1 MINO)CARB ONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPH
HETNAM   4 DN1 ENE-2-CARBOXYLIC ACID
FORMUL      DN1    C26 H31 F2 N3 O7 S1

RESIDUE   DN2     70
CONECT      N1     3 C2   C24  H1
CONECT      C2     4 N1   C1   C22  C23
CONECT      C1     3 C2   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H3
CONECT      C4     4 N3   C5   C9   H4
CONECT      C5     4 C4   C8  H5C1 H5C2
CONECT      C6     4 C8  H6C1 H6C2 H6C3
CONECT      C7     4 C8  H7C1 H7C2 H7C3
CONECT      C8     4 C5   C6   C7   H8
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  F15  F16  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C12  C18  O21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O21    2 C17  H21
CONECT      C22    4 C2   C30 H221 H222
CONECT      C23    4 C2   C25 H231 H232
CONECT      C24    3 N1   C25  C26
CONECT      C25    3 C23  C24  C27
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      C30    3 C22  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  S33  H32
CONECT      S33    2 C32  C34
CONECT      C34    3 C30  S33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    2 C35  H36
CONECT      O37    1 C35
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 O19
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H36    1 O36
END   
HET    DN2             70
HETSYN     DN2 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)MET
HETNAM   2 DN2 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A
HETNAM   3 DN2 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE
HETNAM   4 DN2 NE-2-CARBOXYLIC ACID
FORMUL      DN2    C26 H31 F2 N3 O7 S1

RESIDUE   DN3     42
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H1
CONECT      C17    3 C16  C18  H2
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C18  C21  C20
CONECT      C21    4 C19  N22  H4   H5
CONECT      N22    3 C21  C23  C24
CONECT      C23    4 N22  H7   H8   H9
CONECT      C24    4 N22  H10  H11  H12
CONECT      C20    3 C15  C19  H13
CONECT      N12    3 C13  C10  H14
CONECT      C10    3 N12  C11  C9
CONECT      C11    3 C10  C6   H15
CONECT      C6     3 C11  C7   C2
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C7   C9   H17
CONECT      C9     3 C10  C8   H18
CONECT      C2     3 C6   N1   N3
CONECT      N1     3 C2   N5   H19
CONECT      N5     2 N1   N4
CONECT      N4     2 N5   N3
CONECT      N3     2 C2   N4
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C20
CONECT      H14    1 N12
CONECT      H15    1 C11
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 N1
END   
HET    DN3             42
HETNAM     DN3 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl
HETNAM   2 DN3 ]benzamide
FORMUL      DN3    C17 H18 N6 O1

RESIDUE   DN4     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H8
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H9
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H10  H11
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H12
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H14  H15
CONECT      C4D    4 C5D  O4D  C3D  H16
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H17
CONECT      O3D    2 C3D  H18
CONECT      C2D    4 C3D  O2D  C1D  H19
CONECT      O2D    2 C2D  H20
CONECT      C1D    4 O4D  C2D  N1N  H21
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H22
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  O8N
CONECT      O7N    1 C7N
CONECT      C4N    3 C3N  C5N  H23
CONECT      C5N    3 C4N  C6N  H24
CONECT      C6N    3 N1N  C5N  H25
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B  H26
CONECT      O3X    2 P2B  H27
CONECT      O8N    2 C7N  H28
xxCONECT      H1     1 O2A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 C1B
CONECT      H9     1 C8A
CONECT      H10    1 N6A
CONECT      H11    1 N6A
CONECT      H12    1 C2A
CONECT      H14    1 C5D
CONECT      H15    1 C5D
CONECT      H16    1 C4D
CONECT      H17    1 C3D
CONECT      H18    1 O3D
CONECT      H19    1 C2D
CONECT      H20    1 O2D
CONECT      H21    1 C1D
CONECT      H22    1 C2N
CONECT      H23    1 C4N
CONECT      H24    1 C5N
CONECT      H25    1 C6N
xxCONECT      H26    1 O2X
xxCONECT      H27    1 O3X
CONECT      H28    1 O8N
END   
HET    DN4             75
HETSYN     DN4 Nicotinic acid adenine dinucleotide phosphate
HETNAM     DN4 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos
HETNAM   2 DN4 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,
HETNAM   3 DN4 3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxida
HETNAM   4 DN4 nyl)oxolan-2-yl]methyl phosphate
FORMUL      DN4    C21 H27 N6 O18 P3

RESIDUE   DN5     51
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H1
CONECT      C13    3 C12  C14  CL7
CONECT      C15    3 C10  C14  H2
CONECT      C18    4 C19  C20  C9   H3
CONECT      C19    4 C18  H4   H5   H6
CONECT      C20    4 C18  H7   H8   H9
CONECT      C22    3 C23  C28  O21
CONECT      C23    3 C22  C25  O24
CONECT      C25    3 C23  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C26  C28  H12
CONECT      C28    3 C22  C27  H13
CONECT      C1     4 C2   N6   H14  H15
CONECT      C2     4 C1   C3   H16  H17
CONECT      C3     4 C2   C4   O21  O24
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     4 C4   N6   H20  H21
CONECT      N6     3 C1   C5   C7
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C10  C18  C7   H22
CONECT      C12    3 C11  C13  H23
CONECT      C14    3 C13  C15  CL6
CONECT      CL6    1 C14
CONECT      CL7    1 C13
CONECT      O21    2 C22  C3
CONECT      O24    2 C23  C3
CONECT      H1     1 C11
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C9
CONECT      H23    1 C12
END   
HET    DN5             51
HETNAM     DN5 (2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-ben
HETNAM   2 DN5 zodioxole-2,4'-piperidine]-1'-yl-butan-1-one
FORMUL      DN5    C22 H23 Cl2 N1 O3

RESIDUE   DN6     34
CONECT      F24    1 C7
CONECT      C7     4 F24  F22  F23  C6
CONECT      F22    1 C7
CONECT      F23    1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H4
CONECT      C8     3 C4   O21  N9
CONECT      O21    1 C8
CONECT      N9     3 C8   C10  H5
CONECT      C10    3 N9   C15  C11
CONECT      C15    3 C10  C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C13  C11  C16
CONECT      C11    3 C10  C12  H9
CONECT      C16    3 C12  N20  N17
CONECT      N20    3 C16  N19  H10
CONECT      N19    2 N20  N18
CONECT      N18    2 N19  N17
CONECT      N17    2 C16  N18
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 N9
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C11
CONECT      H10    1 N20
END   
HET    DN6             34
HETNAM     DN6 N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benza
HETNAM   2 DN6 mide
FORMUL      DN6    C15 H10 F3 N5 O1

RESIDUE   DN7     25
CONECT      C12    3 C2   C11  H1
CONECT      C8     3 C7   C9   H2
CONECT      C7     3 C8   C6   H3
CONECT      C3     3 C2   C4   H4
CONECT      C2     3 C12  C3   C1
CONECT      C1     3 C2   O1   O2
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   O3   C11
CONECT      C6     3 C7   O3   N1
CONECT      O1     2 C1   H6
CONECT      O2     1 C1
CONECT      O3     2 C5   C6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   N1   H8
CONECT      N1     2 C6   C10
CONECT      C11    3 C12  C5   H9
CONECT      H1     1 C12
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 O1
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
END   
HET    DN7             25
HETNAM     DN7 4-[(pyridin-2-yl)oxy]benzoic acid
FORMUL      DN7    C12 H9 N1 O3

RESIDUE   DN8     31
CONECT      O21    1 C7
CONECT      C7     3 O21  C4   N8
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   BR1  C1
CONECT      BR1    1 C6
CONECT      C1     3 C2   C6   H4
CONECT      N8     3 C7   C9   H5
CONECT      C9     3 N8   C14  C10
CONECT      C14    3 C9   C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  C15
CONECT      C10    3 C9   C11  H9
CONECT      C15    3 C11  N19  N16
CONECT      N19    3 C15  N18  H10
CONECT      N18    2 N19  N17
CONECT      N17    2 N18  N16
CONECT      N16    2 C15  N17
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 N8
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 N19
END   
HET    DN8             31
HETNAM     DN8 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
FORMUL      DN8    C14 H10 Br1 N5 O1

RESIDUE   DN9     55
CONECT      C1     4 C2   N3   H1   H2
CONECT      C2     4 C1   N4   H3   H4
CONECT      N3     3 C1   C29  H5
CONECT      N4     3 C2   C5   H7
CONECT      C5     3 N4   C6   O7
CONECT      C6     4 C5   C8   H8   H9
CONECT      O7     1 C5
CONECT      C8     4 C6   C9   O10  C11
CONECT      C9     4 C8   C14  H10  H11
CONECT      O10    2 C8   H12
CONECT      C11    3 C8   O12  O13
CONECT      O12    2 C11  H13
CONECT      O13    1 C11
CONECT      C14    3 C9   O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H14
CONECT      P17    4 O18  O19  O20  O21
CONECT      O18    2 P17  H15
CONECT      O19    1 P17
CONECT      O20    2 P17  H16
CONECT      O21    2 P17  C22
CONECT      C22    4 O21  C23  H17  H18
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H19
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  O30
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 N3   C28  H20  H21
CONECT      O30    2 C27  H22
CONECT      C31    4 C26  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N3
CONECT      H7     1 N4
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 O10
CONECT      H13    1 O12
CONECT      H14    1 O16
xxCONECT      H15    1 O18
xxCONECT      H16    1 O20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 O30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
END   
HET    DN9             55
HETNAM     DN9 (2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxyme
HETNAM   2 DN9 thyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylide
HETNAM   3 DN9 ne-ethyl]-2-oxidanyl-butanedioic acid
FORMUL      DN9    C16 H24 N3 O11 P1

RESIDUE   DNA     23
CONECT      O1A    1 C1J
CONECT      O1B    2 C1J HO1B
CONECT      O1C    2 C1K HO1C
CONECT      O1D    2 C1M HO1D
CONECT      C1E    3 C1F  C1G  H1E
CONECT      C1F    3 C1E  C1H  H1F
CONECT      C1G    3 C1E  C1N  H1G
CONECT      C1H    3 C1F  C1O  H1H
CONECT      C1I    3 C1K  C1L  H1I
CONECT      C1J    3 O1A  O1B  C1L
CONECT      C1K    3 O1C  C1I  C1N
CONECT      C1L    3 C1I  C1J  C1M
CONECT      C1M    3 O1D  C1L  C1O
CONECT      C1N    3 C1G  C1K  C1O
CONECT      C1O    3 C1H  C1M  C1N
CONECT     HO1B    1 O1B
CONECT     HO1C    1 O1C
CONECT     HO1D    1 O1D
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
END   
HET    DNA             23
HETSYN     DNA 1,4-dihydroxynaphthalene-2-carboxylic acid
HETNAM     DNA 1,4-dihydroxy-2-naphthoic acid
FORMUL      DNA    C11 H8 O4

RESIDUE   DNB     34
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  N4'  C1   H1'
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   N3   C2
CONECT      N3     3 C3   HN3 HN3A
CONECT      C2     3 C1   C3   H2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     HN4'    1 N4'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H2     1 C2
CONECT      N4     3 C4   HN4 HN4A
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    DNB             34
HETSYN     DNB Diaminophenyl iminoribitol
HETNAM     DNB (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)py
HETNAM   2 DNB rrolidine-3,4-diol
FORMUL      DNB    C11 H17 N3 O3

RESIDUE   DNC     18
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   N1   C4
CONECT      N1     3 C3   O3   O4
CONECT      O3     1 N1
CONECT      O4     1 N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N2   C6
CONECT      N2     3 C5   O5   O6
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    DNC             18
HETNAM     DNC 3,5-DINITROCATECHOL
FORMUL      DNC    C6 H4 N2 O6

RESIDUE   DND     71
CONECT      PN     4 O11  O12  O3P  O5D
CONECT      O11    1 PN
CONECT      O12    2 PN   H1
CONECT      O3P    2 PN   PA
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H2   H3
CONECT      C4D    4 C5D  O4D  C3D  H4
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H5
CONECT      O3D    2 C3D  H6
CONECT      C2D    4 C3D  O2D  C1D  H7
CONECT      O2D    2 C2D  H8
CONECT      C1D    4 O4D  C2D  N1N  H9
CONECT      N1N    3 C1D  C6N  C2N
CONECT      C6N    3 N1N  C5N  H10
CONECT      C5N    3 C6N  C4N  H11
CONECT      C4N    3 C5N  C3N  H12
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    3 N1N  C3N  H13
CONECT      C7N    3 C3N  O7N  O8N
CONECT      O7N    1 C7N
CONECT      O8N    2 C7N  H14
CONECT      PA     4 O3P  O13  O14  O5B
CONECT      O13    1 PA
CONECT      O14    2 PA   H15
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H16  H17
CONECT      C4B    4 C5B  O4B  C3B  H18
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H19
CONECT      O3B    2 C3B  H20
CONECT      C2B    4 C3B  O2B  C1B  H21
CONECT      O2B    2 C2B  H22
CONECT      C1B    4 O4B  C2B  N9A  H23
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H24
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H25
CONECT      N6A    3 C6A  H26  H27
xxCONECT      H1     1 O12
CONECT      H2     1 C5D
CONECT      H3     1 C5D
CONECT      H4     1 C4D
CONECT      H5     1 C3D
CONECT      H6     1 O3D
CONECT      H7     1 C2D
CONECT      H8     1 O2D
CONECT      H9     1 C1D
CONECT      H10    1 C6N
CONECT      H11    1 C5N
CONECT      H12    1 C4N
CONECT      H13    1 C2N
CONECT      H14    1 O8N
xxCONECT      H15    1 O14
CONECT      H16    1 C5B
CONECT      H17    1 C5B
CONECT      H18    1 C4B
CONECT      H19    1 C3B
CONECT      H20    1 O3B
CONECT      H21    1 C2B
CONECT      H22    1 O2B
CONECT      H23    1 C1B
CONECT      H24    1 C2A
CONECT      H25    1 C8A
CONECT      H26    1 N6A
CONECT      H27    1 N6A
END   
HET    DND             71
HETSYN     DND DEAMIDO-NAD+
HETNAM     DND NICOTINIC ACID ADENINE DINUCLEOTIDE
FORMUL      DND    C21 H27 N6 O15 P2 1+

RESIDUE   DNE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C   HOXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HOXT    1 OXT
END   
HET    DNE             22
HETNAM     DNE D-NORLEUCINE
FORMUL      DNE    C6 H13 N1 O2

RESIDUE   DNF     17
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DNF             17
HETNAM     DNF 2,4-DINITROPHENOL
FORMUL      DNF    C6 H4 N2 O5

RESIDUE   DNG     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   H
CONECT      O      1 C
CONECT      C1     3 N    O1   HC1
CONECT      O1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HC1    1 C1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HXT    1 OXT
END   
HET    DNG             24
HETNAM     DNG N-FORMYL-D-NORLEUCINE
FORMUL      DNG    C7 H13 N1 O3

RESIDUE   DNH     22
CONECT      C7     4 C8   C5   H71  H72
CONECT      C8     4 C7   C6   H81  H82
CONECT      C3     4 C4   C5   N1   H3
CONECT      C4     4 C3   C6   N2   H4
CONECT      C5     4 C7   C3   H51  H52
CONECT      C6     4 C8   C4   H61  H62
CONECT      N1     3 C3   H11  H12
CONECT      N2     3 C4   H21  H22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DNH             22
HETNAM     DNH 1R,2R-DIAMINOCYCLOHEXANE
FORMUL      DNH    C6 H14 N2

RESIDUE   DNJ     24
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN5    1 N5
END   
HET    DNJ             24
HETNAM     DNJ 1-DEOXY-NOJIRIMYCIN
FORMUL      DNJ    C6 H13 N1 O4

RESIDUE   DNK     51
CONECT      C10    4 C11  C8   H1   H2
CONECT      C11    4 C10  N12  H3   H4
CONECT      C13    3 N12  C14  O24
CONECT      C15    4 C16  C17  C14  H5
CONECT      C16    4 C15  H6   H7   H8
CONECT      C17    4 C15  H9   H10  H11
CONECT      C18    3 C19  C23  C14
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C18  C22  H16
CONECT      C25    4 C26  N12  H17  H18
CONECT      C26    4 C25  C8   H19  H20
CONECT      C1     3 C2   C6   H21
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   H22
CONECT      C5     3 C4   C6   H23
CONECT      C6     3 C1   C5   H24
CONECT      O7     2 C3   C8
CONECT      C8     4 C10  C26  O7   O9
CONECT      O9     2 C2   C8
CONECT      N12    3 C11  C13  C25
CONECT      C14    4 C13  C15  C18  H25
CONECT      O24    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C1
CONECT      H22    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C14
END   
HET    DNK             51
HETNAM     DNK (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'
HETNAM   2 DNK -piperidine]-1'-yl-butan-1-one
FORMUL      DNK    C22 H25 N1 O3

RESIDUE   DNL     21
CONECT      CA     4 C    CB   HA2  HA
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      HA2    1 CA
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    DNL             21
HETSYN     DNL ALPHA-DEAMINO-LYSINAL
HETNAM     DNL 6-AMINO-HEXANAL
FORMUL      DNL    C6 H13 N1 O1

RESIDUE   DNM     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      1 C
CONECT      C1     4 N    H1   H1A  H1B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN     1 N
CONECT      HXT    1 OXT
END   
HET    DNM             25
HETNAM     DNM N-methyl-D-norleucine
FORMUL      DNM    C7 H15 N1 O2

RESIDUE   DNN     33
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   N7   H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      N7     3 C7  HN71 HN72
CONECT      N8     3 C8  HN81 HN82
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DNN             33
HETNAM     DNN 7,8-DIAMINO-NONANOIC ACID
FORMUL      DNN    C9 H20 N2 O2

RESIDUE   DNO     24
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    DNO             24
HETNAM     DNO D-mannose
FORMUL      DNO    C6 H12 O6

RESIDUE   DNP     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     4 CB   HG1  HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HG3    1 NG
CONECT      HXT    1 OXT
END   
HET    DNP             16
HETNAM     DNP 3-AMINO-ALANINE
FORMUL      DNP    C3 H9 N2 O2 1+

RESIDUE   DNQ     20
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      C1     3 O1   C2   N1
CONECT      C2     3 O2   C1   N2
CONECT      N1     2 C1   C3
CONECT      N2     2 C2   C4
CONECT      C3     3 N1   C4   C5
CONECT      C4     3 N2   C3   C6
CONECT      C5     3 C3   C7   H51
CONECT      C6     3 C4   C8   H61
CONECT      C7     3 C5   C8   N3
CONECT      C8     3 C6   C7   N4
CONECT      N3     3 C7   O3   O5
CONECT      N4     3 C8   O4   O6
CONECT      O3     1 N3
CONECT      O4     1 N4
CONECT      O5     1 N3
CONECT      O6     1 N4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    DNQ             20
HETSYN     DNQ DNQX
HETNAM     DNQ 6,7-DINITROQUINOXALINE-2,3-DIONE
FORMUL      DNQ    C8 H2 N4 O6

RESIDUE   DNR     35
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DNR             35
HETNAM     DNR 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      DNR    C9 H15 N3 O7 P1 1+

RESIDUE   DNS     51
CONECT      C1     4 N1  H11A  H12  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     3 N1   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   S    C9
CONECT      S      4 C8   OA   OB   NZ
CONECT      OA     1 S
CONECT      OB     1 S
CONECT      NZ     3 S    CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C3   C7   C11
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    DNS             51
HETSYN     DNS DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE
HETNAM     DNS N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE
FORMUL      DNS    C18 H25 N3 O4 S1

RESIDUE   DNT     38
CONECT      C13    4 C12 H131 H132 H133
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C10  C6   H7
CONECT      C10    4 C7  H101 H102 H103
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C6   C4   H5
CONECT      N4     3 C4   O61  O41
CONECT      O61    1 N4
CONECT      O41    1 N4
CONECT      N6     3 C2   O62  O42
CONECT      O62    1 N6
CONECT      O42    1 N6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    DNT             38
HETNAM     DNT 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
FORMUL      DNT    C13 H18 N2 O5

RESIDUE   DNV     48
CONECT      C10    4 O09  C11  H1   H2
CONECT      C15    3 C14  N16  H3
CONECT      C17    4 N16  H4   H5   H6
CONECT      C20    3 C21  C18  H7
CONECT      C21    3 C20  C22  N29
CONECT      C22    3 C21  C23  N19
CONECT      C24    3 C23  O25  O26
CONECT      C28    3 C27  N29  H8
CONECT      C02    3 C03  C07  CL1
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C18  O09  H13
CONECT      C18    3 C20  C08  N19
CONECT      C23    3 C22  C24  C27
CONECT      C27    3 C28  C23  H14
CONECT      N19    3 C22  C18  H15
CONECT      N29    2 C21  C28
CONECT      O09    2 C10  C08
CONECT      O25    2 C24  H16
CONECT      O26    1 C24
CONECT      CL1    1 C02
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    3 C11  N13  N16
CONECT      C14    3 C15  N13  H19
CONECT      N13    2 C12  C14
CONECT      N16    3 C15  C17  C12
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C28
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C27
CONECT      H15    1 N19
CONECT      H16    1 O25
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C14
END   
HET    DNV             48
HETNAM     DNV 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)et
HETNAM   2 DNV hoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic aci
HETNAM   3 DNV d
FORMUL      DNV    C21 H19 Cl1 N4 O3

RESIDUE   DNW     29
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   N13  H5   H6
CONECT      N13    3 CB   C2   H7
CONECT      C2     3 N13  C3   C7
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O32  O3
CONECT      O32    1 N3
CONECT      O3     1 N3
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   O5   O52
CONECT      O5     1 N5
CONECT      O52    1 N5
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C2   C6   H10
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 N13
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    DNW             29
HETNAM     DNW 3-[(2,4-dinitrophenyl)amino]-L-alanine
FORMUL      DNW    C9 H10 N4 O6

RESIDUE   DNX     17
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O31  O32
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O31    1 N3
CONECT      O32    1 N3
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    DNX             17
HETNAM     DNX 3,4-dinitrophenol
FORMUL      DNX    C6 H4 N2 O5

RESIDUE   DNY     56
CONECT      C10    4 C11  O09  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C21    3 C22  C19  H7
CONECT      C22    3 C21  C23  N30
CONECT      C24    3 C28  C23  C25
CONECT      C28    3 C24  C29  H8
CONECT      C02    3 C03  C07  CL1
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C19  O09  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C11  N13  H16  H17
CONECT      C14    4 C15  N13  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C18    4 C17  N13  H22  H23
CONECT      C19    3 C21  C08  N20
CONECT      C23    3 C22  C24  N20
CONECT      C25    3 C24  O26  O27
CONECT      C29    3 C28  N30  H24
CONECT      N13    3 C12  C14  C18
CONECT      N20    3 C19  C23  H26
CONECT      N30    2 C22  C29
CONECT      O09    2 C10  C08
CONECT      O26    1 C25
CONECT      O27    2 C25  H27
CONECT      CL1    1 C02
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C28
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C29
CONECT      H26    1 N20
CONECT      H27    1 O27
END   
HET    DNY             56
HETNAM     DNY 2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methy
HETNAM   2 DNY l}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FORMUL      DNY    C23 H26 Cl1 N3 O3

RESIDUE   DNZ     50
CONECT      C10    4 C9   N11  C12  H1
CONECT      C13    3 C19  C9   C14
CONECT      C15    3 C16  C14  H2
CONECT      C16    3 C15  C18  CL
CONECT      C18    3 C16  C19  H3
CONECT      C19    3 C13  C18  H4
CONECT      C21    3 C22  C27  O20
CONECT      C22    3 C21  C24  O23
CONECT      C24    3 C22  C25  H5
CONECT      C25    3 C24  C26  H6
CONECT      C26    3 C25  C27  H7
CONECT      C27    3 C21  C26  H8
CONECT      C1     4 C2   C6   H9   H10
CONECT      C2     4 C1   C3   O20  O23
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     4 C3   N5   H13  H14
CONECT      N5     3 C4   C6   C7
CONECT      C6     4 C1   N5   H15  H16
CONECT      C7     3 N5   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C10  C13  C7   H17
CONECT      N11    3 C10  H18  H19
CONECT      C12    4 C10  H21  H22  H23
CONECT      C14    3 C13  C15  H24
CONECT      CL     1 C16
CONECT      O20    2 C21  C2
CONECT      O23    2 C22  C2
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C24
CONECT      H6     1 C25
CONECT      H7     1 C26
CONECT      H8     1 C27
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C9
CONECT      H18    1 N11
CONECT      H19    1 N11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C14
END   
HET    DNZ             50
HETNAM     DNZ (2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-b
HETNAM   2 DNZ enzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
FORMUL      DNZ    C21 H23 Cl1 N2 O3

RESIDUE   DO0     33
CONECT      C7     3 C    C12  C8
CONECT      C9     3 C10  C8   H1
CONECT      N1     3 C4   C3   H2
CONECT      C2     4 C1   H3   H4   H5
CONECT      C10    3 C9   C11  H6
CONECT      C4     3 N1   C5   O1
CONECT      O4     1 C13
CONECT      C6     4 C1   C5   H7   H8
CONECT      N      3 C    C1   C13
CONECT      C      3 C7   N    O
CONECT      O      1 C
CONECT      C1     4 C2   C6   N    C3
CONECT      C11    3 C10  C12  O3
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 O4   N    C12
CONECT      C3     3 N1   C1   O2
CONECT      C5     4 C4   C6   H9   H10
CONECT      C8     3 C7   C9   H11
CONECT      O1     1 C4
CONECT      O2     1 C3
CONECT      O3     2 C11  H12
CONECT      H1     1 C9
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C10
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C8
CONECT      H12    1 O3
END   
HET    DO0             33
HETNAM     DO0 4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-
HETNAM   2 DO0 isoindole-1,3(2H)-dione
FORMUL      DO0    C14 H12 N2 O5

RESIDUE   DO1     53
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  CL1
CONECT      C17    4 C16  N18  H2   H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C24  H6   H7
CONECT      C24    4 C21  C25  H8   H9
CONECT      C26    3 C06  C27  H10
CONECT      C02    3 C03  O01  O31
CONECT      C03    3 C02  C04  C30
CONECT      C04    3 C03  C27  N05
CONECT      C06    3 C26  C07  N05
CONECT      C07    4 C06  C08  O15  H11
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C16    4 C17  O15  H15  H16
CONECT      C19    4 C20  N18  H17  H18
CONECT      C25    4 C24  N18  H19  H20
CONECT      C27    3 C26  C04  N28
CONECT      C29    3 C30  N28  H21
CONECT      C30    3 C03  C29  H22
CONECT      N05    3 C04  C06  H23
CONECT      N18    3 C17  C19  C25
CONECT      N28    2 C27  C29
CONECT      O01    1 C02
CONECT      O15    2 C07  C16
CONECT      O31    2 C02  H25
CONECT      CL1    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 N05
CONECT      H25    1 O31
END   
HET    DO1             53
HETNAM     DO1 2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl
HETNAM   2 DO1 }-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FORMUL      DO1    C22 H24 Cl1 N3 O3

RESIDUE   DO2     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   O4   O5
CONECT      CE     3 CD   OE1  HE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OE1    1 CE
CONECT      OXT    1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      O4     2 CD   H10
CONECT      O5     2 CD   H11
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H10    1 O4
CONECT      H11    1 O5
END   
HET    DO2             23
HETNAM     DO2 5,5-dihydroxy-6-oxo-L-norleucine
FORMUL      DO2    C6 H11 N1 O5

RESIDUE   DO3     60
CONECT      N1     3 C1   C8   C10
CONECT      N2     3 C2   C3   C12
CONECT      N3     3 C4   C5   C14
CONECT      N4     3 C6   C7   C16
CONECT      O1     2 C9   HO1
CONECT      O3     2 C11  HO3
CONECT      O5     2 C13  HO5
CONECT      O7     2 C15  HO7
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 N2   C1  HC21 HC22
CONECT      C3     4 N2   C4  HC31 HC32
CONECT      C4     4 N3   C3  HC41 HC42
CONECT      C5     4 N3   C6  HC51 HC52
CONECT      C6     4 N4   C5  HC61 HC62
CONECT      C7     4 N4   C8  HC71 HC72
CONECT      C8     4 N1   C7  HC81 HC82
CONECT      C9     3 O1   C10  O2
CONECT      C10    4 N1   C9  H101 H102
CONECT      C11    3 O3   C12  O4
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    3 O5   C14  O6
CONECT      C14    4 N3   C13 H141 H142
CONECT      C15    4 O7   C16  C17  HA
CONECT      C16    4 N4   C15 H161 H162
CONECT      C17    4 C15 H171 H172 H173
CONECT      O2     1 C9
CONECT      O4     1 C11
CONECT      O6     1 C13
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    DO3             60
HETNAM     DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECAN
HETNAM   2 DO3 E 1,4,7-TRIACETIC ACID
FORMUL      DO3    C17 H32 N4 O7

RESIDUE   DO4     15
CONECT      O3     1 C5
CONECT      C5     3 O3   C4   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C3   O5   C1
CONECT      O5     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    DO4             15
HETNAM     DO4 2,5-DIOXOPENTANOIC ACID
FORMUL      DO4    C5 H6 O4

RESIDUE   DO5     49
CONECT      C10    4 C11  C8   H1   H2
CONECT      C11    4 C10  N12  H3   H4
CONECT      C13    3 N12  C14  O25
CONECT      C15    3 C16  C21  C14
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C20  CL
CONECT      C20    3 C18  C21  H7
CONECT      C21    3 C15  C20  H8
CONECT      C22    4 C23  C14  O24  H9
CONECT      C23    4 C22  H10  H11  H12
CONECT      C26    4 C27  N12  H13  H14
CONECT      C27    4 C26  C8   H15  H16
CONECT      C1     3 C2   C6   H17
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C1   C5   H20
CONECT      O7     2 C3   C8
CONECT      C8     4 C10  C27  O7   O9
CONECT      O9     2 C2   C8
CONECT      N12    3 C11  C13  C26
CONECT      C14    4 C13  C15  C22  H21
CONECT      CL     1 C18
CONECT      O24    2 C22  H22
CONECT      O25    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C1
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C14
CONECT      H22    1 O24
END   
HET    DO5             49
HETNAM     DO5 (2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3
HETNAM   2 DO5 -benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
FORMUL      DO5    C21 H22 Cl1 N1 O4

RESIDUE   DO6     47
CONECT      C3     3 C2   C4   H1
CONECT      C5     3 C4   C6   H2
CONECT      C12    4 O11  H3   H4   H5
CONECT      C9     4 O7   H6   H7   H8
CONECT      C13    3 C15  C4   O14
CONECT      C15    3 C13  C16  C19
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O18  C23
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C3   C1   O8
CONECT      C4     3 C3   C5   C13
CONECT      C6     3 C5   C1   O11
CONECT      O7     2 C9   C1
CONECT      O8     2 C2   C10
CONECT      C10    4 O8   H9   H10  H11
CONECT      O11    2 C12  C6
CONECT      O14    1 C13
CONECT      O18    2 C17  C19
CONECT      C19    3 C15  O18  C27
CONECT      C20    3 C16  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  O24
CONECT      C23    3 C17  C22  O26
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  H14  H15  H16
CONECT      O26    2 C23  H17
CONECT      C27    4 C19  H18  H19  H20
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 O26
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
END   
HET    DO6             47
HETNAM     DO6 (6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,
HETNAM   2 DO6 5-trimethoxyphenyl)methanone
FORMUL      DO6    C20 H20 O7

RESIDUE   DO7     30
CONECT      C4     4 C3   S1   H7   H6
CONECT      C5     4 C6   C3   O6   H9
CONECT      C6     4 C5   C7   O7   H11
CONECT      C7     4 C6   C2   O8   H13
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     4 C7   O1   O2   H4
CONECT      C3     4 C4   C5   O2   H5
CONECT      O1     2 C1   C2
CONECT      O2     2 C2   C3
CONECT      S1     4 C4   O3   O4   O5
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 S1   H8
CONECT      O6     2 C5   H10
CONECT      O7     2 C6   H12
CONECT      O8     2 C7   H14
CONECT      H7     1 C4
CONECT      H6     1 C4
CONECT      H9     1 C5
CONECT      H11    1 C6
CONECT      H13    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H10    1 O6
CONECT      H12    1 O7
CONECT      H14    1 O8
CONECT      H8     1 O5
END   
HET    DO7             30
HETSYN     DO7 Methylsulfoquinovoside
HETNAM     DO7 [(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-
HETNAM   2 DO7 yl]methanesulfonic acid
FORMUL      DO7    C7 H14 O8 S

RESIDUE   DO8     35
CONECT      C1     3 O1B  O1A  C2
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      C2     4 C1   C3   O6   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H81  H82
CONECT      P1     4 O2P  O3P  O8   O1P
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O8     2 C8   P1
CONECT      O1P    1 P1
CONECT      O2     2 C2   HO2
CONECT     HO1B    1 O1B
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO2    1 O2
END   
HET    DO8             35
HETSYN     DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE; 3-deoxy-8-O
HETSYN   2 DO8 -phosphono-alpha-D-manno-oct-2-ulosonic acid; 3-deoxy-8
HETSYN   3 DO8 -O-phosphono-D-manno-oct-2-ulosonic acid; 3-deoxy-8-O-p
HETSYN   4 DO8 hosphono-manno-oct-2-ulosonic acid
HETNAM     DO8 3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosoni
HETNAM   2 DO8 c acid
FORMUL      DO8    C8 H15 O11 P1

RESIDUE   DO9     41
CONECT      C10    4 C08  N15  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  C25
CONECT      C24    3 C19  C23  H7
CONECT      C02    3 C03  C09  N01
CONECT      C03    3 C02  S04  H8
CONECT      C05    3 N01  N06  S04
CONECT      C07    3 C08  N06  H9
CONECT      C08    3 C10  C07  N01
CONECT      C09    2 C02  C11
CONECT      C11    2 C09  C12
CONECT      C12    4 C13  C11  C14  H10
CONECT      C14    4 C13  C12  H11  H12
CONECT      C16    3 N15  N18  S17
CONECT      C19    3 C20  C24  N18
CONECT      C23    3 C22  C24  H13
CONECT      C25    2 C22  N26
CONECT      N01    3 C02  C05  C08
CONECT      N06    2 C05  C07
CONECT      N15    3 C10  C16  H14
CONECT      N18    3 C16  C19  H15
CONECT      N26    1 C25
CONECT      S04    2 C03  C05
CONECT      S17    1 C16
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C03
CONECT      H9     1 C07
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C23
CONECT      H14    1 N15
CONECT      H15    1 N18
END   
HET    DO9             41
HETNAM     DO9 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2
HETNAM   2 DO9 ,1-b][1,3]thiazol-5-yl]methyl]thiourea
FORMUL      DO9    C19 H15 N5 S2

RESIDUE   DOA     40
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   HA1  HA2
CONECT      C2     4 CA   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   CA2 H101 H102
CONECT      CA2    4 C10  C   HA21 HA22
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HXT    1 OXT
END   
HET    DOA             40
HETNAM     DOA 12-AMINO-DODECANOIC ACID
FORMUL      DOA    C12 H25 N1 O2

RESIDUE   DOB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    DOB             17
HETNAM     DOB 2,4-DIHYDROXYBENZOIC ACID
FORMUL      DOB    C7 H6 O4

RESIDUE   DOC     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DOC             33
HETNAM     DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DOC    C9 H14 N3 O6 P1

RESIDUE   DOD      3
CONECT      O      2 D1   D2
CONECT      D1     1 O
CONECT      D2     1 O
END   
HET    DOD              3
HETNAM     DOD DEUTERATED WATER
FORMUL      DOD    O1

RESIDUE   DOE     84
CONECT      C1     4 C2   C17  N1   HC1
CONECT      C2     4 C1   N2  HC21 HC22
CONECT      C3     4 C4   N2  HC31 HC32
CONECT      C4     4 C3   N3  HC41 HC42
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      C6     4 C5   N4  HC61 HC62
CONECT      C7     4 C8   N4  HC71 HC72
CONECT      C8     4 C7   N1  HC81 HC82
CONECT      C9     4 C10  N1  HC91 HC92
CONECT      C10    3 C9   O1   O2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C14  N3  H131 H132
CONECT      C14    3 C13  O5   O6
CONECT      C15    4 C16  N4  H151 H152
CONECT      C16    3 C15  O7   O8
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N5
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C25  N5   O9
CONECT      C25    4 C24  S1  H251 H252
CONECT      C26    4 C27  S1  H261 H262
CONECT      C27    4 C26  O10 H271 H272
CONECT      N1     3 C1   C8   C9
CONECT      N2     3 C2   C3   C11
CONECT      N3     3 C4   C5   C13
CONECT      N4     3 C6   C7   C15
CONECT      N5     3 C21  C24  HN5
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      O3     1 C12
CONECT      O4     2 C12  HO1
CONECT      O5     1 C14
CONECT      O6     2 C14  HO4
CONECT      O7     1 C16
CONECT      O8     2 C16  HO3
CONECT      O9     1 C24
CONECT      O10    2 C27  H10
CONECT      S1     2 C25  C26
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN5    1 N5
CONECT      H10    1 O10
CONECT      HO1    1 O4
CONECT      HO2    1 O2
CONECT      HO3    1 O8
CONECT      HO4    1 O6
END   
HET    DOE             84
HETNAM     DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4
HETNAM   2 DOE ,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
FORMUL      DOE    C27 H41 N5 O10 S1

RESIDUE   DOF     71
CONECT      C1     4 C2   C17  N1   HC1
CONECT      C2     4 C1   N2  HC21 HC22
CONECT      C3     4 C4   N2  HC31 HC32
CONECT      C4     4 C3   N3  HC41 HC42
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      C6     4 C5   N4  HC61 HC62
CONECT      C7     4 C8   N4  HC71 HC72
CONECT      C8     4 C7   N1  HC81 HC82
CONECT      C9     4 C10  N1  HC91 HC92
CONECT      C10    3 C9   O1   O2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C14  N3  H131 H132
CONECT      C14    3 C13  O5   O6
CONECT      C15    4 C16  N4  H151 H152
CONECT      C16    3 C15  O7   O8
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N5
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C1   C8   C9
CONECT      N2     3 C2   C3   C11
CONECT      N3     3 C4   C5   C13
CONECT      N4     3 C6   C7   C15
CONECT      N5     3 C21  O9   O10
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      O3     1 C12
CONECT      O4     2 C12  HO3
CONECT      O5     1 C14
CONECT      O6     2 C14  HO1
CONECT      O7     1 C16
CONECT      O8     2 C16  HO4
CONECT      O9     1 N5
CONECT      O10    1 N5
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO1    1 O6
CONECT      HO2    1 O2
CONECT      HO3    1 O4
CONECT      HO4    1 O8
END   
HET    DOF             71
HETNAM     DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,
HETNAM   2 DOF N',N'',N'''-TETRAACETATE
FORMUL      DOF    C23 H33 N5 O10

RESIDUE   DOG     62
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H22
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20 H211 H212
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 H12O
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14 H151 H152
CONECT      O14    2 C14 H14O
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C9     4 C8   C11  C10  HC9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C10    4 C9   C19  C5   C1
CONECT      C19    4 C10 H191 H192 H193
CONECT      C5     4 C10  C6   C4   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   O32  C2   HC3
CONECT      O32    2 C3  H32O
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H12    1 C12
CONECT     H12O    1 O12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H14O    1 O14
CONECT      HC8    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC3    1 C3
CONECT     H32O    1 O32
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
END   
HET    DOG             62
HETSYN     DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCL
HETSYN   2 DOG OPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DOG DIGOXIGENIN
FORMUL      DOG    C23 H34 O5

RESIDUE   DOH     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   OG1  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OG1    2 CB   HG1
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HD2    1 OD2
END   
HET    DOH             17
HETNAM     DOH BETA-HYDROXY ASPARTIC ACID
FORMUL      DOH    C4 H7 N1 O5

RESIDUE   DOI     40
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      O5'    2 PA   C5'
CONECT      P6     4 O16  O26  O36  O6
CONECT      O16    1 P6
CONECT      O26    2 P6   H26
CONECT      O36    2 P6   H36
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 P6   C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
xxCONECT      H26    1 O26
xxCONECT      H36    1 O36
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    DOI             40
HETSYN     DOI 2'-DEOXY-IMP
HETNAM     DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 DOI -6-(PHOSPHONOOXY)-9H-PURINE
FORMUL      DOI    C10 H14 N4 O10 P2

RESIDUE   DOJ     57
CONECT      FBC    1 CBB
CONECT      CBB    4 FBC  FBD  FBE  CAZ
CONECT      FBD    1 CBB
CONECT      FBE    1 CBB
CONECT      CAZ    3 CBB  CBA  CAY
CONECT      CBA    3 CAZ  CAV HBA1
CONECT      CAY    3 CAZ  CAX HAY1
CONECT      CAX    3 CAY  CAW HAX1
CONECT      CAW    3 CAX  CAV HAW1
CONECT      CAV    3 CBA  CAW  NAU
CONECT      NAU    3 CAV  CAS HAU1
CONECT      CAS    3 NAU  OAT  NAR
CONECT      OAT    1 CAS
CONECT      NAR    3 CAS  CAQ HAR1
CONECT      CAQ    4 NAR  CAE  CAP HAQ1
CONECT      CAE    4 CAQ  CAF  OAD HAE1
CONECT      CAF    4 CAE  NAG HAF1 HAF2
CONECT      OAD    2 CAE  CAB
CONECT      CAB    4 OAD  OAC  CAA HAB1
CONECT      OAC    2 CAB HAC1
CONECT      CAA    4 CAB HAA3 HAA1 HAA2
CONECT      CAP    4 CAQ  CAO HAP2 HAP1
CONECT      CAO    4 CAP  NAG HAO1 HAO2
CONECT      NAG    3 CAF  CAO  CAH
CONECT      CAH    4 NAG  CAI HAH1 HAH2
CONECT      CAI    3 CAH  CAJ  CAN
CONECT      CAJ    3 CAI  CAK HAJ1
CONECT      CAK    3 CAJ  CAL HAK1
CONECT      CAL    3 CAK  CAM HAL1
CONECT      CAM    3 CAL  CAN HAM1
CONECT      CAN    3 CAI  CAM HAN1
CONECT     HBA1    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAU1    1 NAU
CONECT     HAR1    1 NAR
CONECT     HAQ1    1 CAQ
CONECT     HAE1    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAB1    1 CAB
CONECT     HAC1    1 OAC
CONECT     HAA3    1 CAA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAP2    1 CAP
CONECT     HAP1    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAN1    1 CAN
END   
HET    DOJ             57
HETNAM     DOJ N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4
HETNAM   2 DOJ -yl}-N'-[3-(trifluoromethyl)phenyl]urea
FORMUL      DOJ    C22 H26 F3 N3 O3

RESIDUE   DOK     51
CONECT      C11    3 O10  C12  C14
CONECT      C15    3 C16  C14  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C12  H3
CONECT      C18    4 C21  C7   C9   H4
CONECT      C19    3 C22  C9   H5
CONECT      C20    3 C23  C9   H6
CONECT      C21    4 C18  C24  C25  H7
CONECT      C22    3 C19  C26  H8
CONECT      C23    3 C20  C26  H9
CONECT      C24    4 C21  H10  H11  H12
CONECT      C25    4 C21  H13  H14  H15
CONECT      C26    3 C22  C23  CL
CONECT      C1     4 C2   N6   H16  H17
CONECT      C2     4 C1   C3   H18  H19
CONECT      C3     4 C2   C4   O10  O13
CONECT      C4     4 C3   C5   H20  H21
CONECT      C5     4 C4   N6   H22  H23
CONECT      N6     3 C1   C5   C7
CONECT      C7     3 C18  N6   O8
CONECT      O8     1 C7
CONECT      C9     3 C18  C19  C20
CONECT      O10    2 C11  C3
CONECT      C12    3 C11  C17  O13
CONECT      O13    2 C3   C12
CONECT      C14    3 C11  C15  H24
CONECT      CL     1 C26
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C14
END   
HET    DOK             51
HETNAM     DOK (2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodi
HETNAM   2 DOK oxole-2,4'-piperidine]-1'-yl-butan-1-one
FORMUL      DOK    C22 H24 Cl1 N1 O3

RESIDUE   DOL     98
CONECT      O7     1 C6
CONECT      C6     3 O7   N5   C8
CONECT      N5     3 C6   C4   C1
CONECT      C4     4 N5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC3A
CONECT      C2     4 C3   S39  C1   HC2
CONECT      S39    4 C2   O41  O40  C42
CONECT      O41    1 S39
CONECT      O40    1 S39
CONECT      C42    4 S39  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C47  C45
CONECT      C47    4 N44  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C1     4 N5   C2   C37  HC1
CONECT      C8     3 C6   C12  N9
CONECT      C12    3 C8   O11 HC12
CONECT      O11    2 C12  C10
CONECT      N9     2 C8   C10
CONECT      C10    3 O11  N9   C13
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  O18  C19 HC17
CONECT      O18    2 C17 HO18
CONECT      C19    3 C17  C20 HC19
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    3 C26  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    4 C29  C31  C32 HC30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  O36 HC32
CONECT      C33    4 C32  C35  C34 HC33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      O36    2 C32  C37
CONECT      C37    3 C1   O36  O38
CONECT      O38    1 C37
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC3A    1 C3
CONECT      HC2    1 C2
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HC1    1 C1
CONECT     HC12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC17    1 C17
CONECT     HO18    1 O18
CONECT     HC19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN25    1 N25
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    DOL             98
HETSYN     DOL DALFOPRISTIN
HETNAM     DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROP
HETNAM   2 DOL YL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23
HETNAM   3 DOL .2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8
HETNAM   4 DOL ,14,23-TETRAONE
FORMUL      DOL    C34 H50 N4 O9 S1

RESIDUE   DOM     44
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O1   H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O3'    2 C3' HO3'
CONECT      O1     2 C4'  C1
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    DOM             44
HETNAM     DOM 2'-DEOXYMALTOSE
FORMUL      DOM    C12 H22 O10

RESIDUE   DON     23
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   C1E  HB2  HB3
CONECT      C1E    4 CB   C1D H1E1 H1E2
CONECT      C1D    3 C1E  O1J  C1C
CONECT      O1J    1 C1D
CONECT      C1C    4 C1D  N1B H1C1 H1C2
CONECT      N1B    2 C1C  N1A
CONECT      N1A    2 N1B H1A1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H1A1    1 N1A
END   
HET    DON             23
HETSYN     DON (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID
HETNAM     DON 6-DIAZENYL-5-OXO-L-NORLEUCINE
FORMUL      DON    C6 H11 N3 O3

RESIDUE   DOO     55
CONECT      F30    1 C6
CONECT      C6     3 F30  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C7   C3
CONECT      C7     3 C4   C13  C8
CONECT      C13    3 C7   N22  N12
CONECT      N22    3 C13  C26  C23
CONECT      C26    4 N22  C25  H3   H4
CONECT      C25    4 C26  C27  C24  H5
CONECT      C27    4 C25  C28  H6   H7
CONECT      C28    4 C27  N29  H8   H9
CONECT      N29    3 C28  C24  H10
CONECT      C24    4 C25  N29  C23  H12
CONECT      C23    4 N22  C24  H13  H14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  O14
CONECT      N10    2 C11  C8
CONECT      C8     3 C7   N10  N9
CONECT      N9     3 C8   C3   H15
CONECT      C3     3 C4   N9   C2
CONECT      C2     3 C1   C3   N31
CONECT      N31    3 C2   C32  H16
CONECT      C32    4 N31  H17  H18  H19
CONECT      O14    2 C11  C15
CONECT      C15    3 O14  C20  C16
CONECT      C20    3 C15  N19  H20
CONECT      N19    2 C20  C18
CONECT      C18    3 N19  C21  N17
CONECT      C21    4 C18  H21  H22  H23
CONECT      N17    2 C18  C16
CONECT      C16    3 C15  N17  H24
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C25
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 N29
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 N9
CONECT      H16    1 N31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C16
END   
HET    DOO             55
HETNAM     DOO 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1
HETNAM   2 DOO H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyri
HETNAM   3 DOO mido[4,5-b]indol-8-amine
FORMUL      DOO    C22 H23 F1 N8 O1

RESIDUE   DOP     56
CONECT      P      4 O1   O1'  O2   O3
CONECT      O1     2 P    C1
CONECT      O1'    2 P    C1'
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    DOP             56
HETNAM     DOP DIOCTYLPHOSPHATE
FORMUL      DOP    C16 H35 O4 P1

RESIDUE   DOQ     43
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  OAG  CAS
CONECT      OAG    2 CAQ  HAG
CONECT      CAS    4 CAQ  CAB  CAK  HAS
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAK    3 CAS  CAI  HAK
CONECT      CAI    3 CAK  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    3 CAJ  CAA  CAT
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAT    4 CAP  CAL  CB   HAT
CONECT      CAL    4 CAT  N   HAL1 HAL2
CONECT      N      3 CAL  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CAT  CA   CG   HB
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      HAG    1 OAG
CONECT      HAS    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAT    1 CAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    DOQ             43
HETSYN     DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-ME
HETSYN   2 DOQ THYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DO
HETSYN   3 DOQ MOIC ACID
HETNAM     DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1
HETNAM   2 DOQ ,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID
FORMUL      DOQ    C15 H21 N1 O6

RESIDUE   DOR     17
CONECT      O2     1 C2
CONECT      C2     3 O2   N1   N3
CONECT      N1     3 C2   C6   HN1
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   C7   H6
CONECT      C7     3 C6   O72  O71
CONECT      O72    2 C7   H72
CONECT      O71    1 C7
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H72    1 O72
END   
HET    DOR             17
HETSYN     DOR DIHYDROOROTIC ACID
HETNAM     DOR (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
FORMUL      DOR    C5 H6 N2 O4

RESIDUE   DOS     49
CONECT      N2     3 OS   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      CG     3 ND1  CD2  HG
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 OS   C8   C12
CONECT      N26    3 OS   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 OS   C32  C36
CONECT      ND1    3 OS   CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HG     1 CG
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    DOS             49
HETNAM     DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      DOS    C23 H19 N6 Os1 2+

RESIDUE   DOT     60
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  H2B  H2D
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOG1    1 O1G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H2B    1 N2'
CONECT      H2D    1 N2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    DOT             60
HETNAM     DOT 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
FORMUL      DOT    C17 H21 N6 O13 P3

RESIDUE   DOV     66
CONECT      F27    1 C4
CONECT      C4     4 F27  C5   C3   H4
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C1  H61C H62C
CONECT      C1     4 C6   C2  H11C H12C
CONECT      C2     4 C1   N7   C3   H2
CONECT      N7     3 C2   C8   H7
CONECT      C8     3 N7   O28  C9
CONECT      O28    1 C8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9   N29  C3   H10
CONECT      N29    3 C10 H291 H292
CONECT      C3     4 C4   C2   C10  H3
CONECT      C11    4 C9   N15  N12  H11
CONECT      N15    3 C11  C14  H15
CONECT      C14    4 N15  C19  C13  H14
CONECT      C19    4 C14  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16  N20  H17
CONECT      C16    4 C17  C13 H161 H162
CONECT      C13    4 C14  C16  N12  H13
CONECT      N12    3 C11  C13  H12
CONECT      N20    3 C17  C25  C21
CONECT      C25    4 N20  C24 H251 H252
CONECT      C24    4 C25  N23 H241 H242
CONECT      N23    3 C24  C26  C22
CONECT      C26    4 N23 H261 H262 H263
CONECT      C22    4 N23  C21 H221 H222
CONECT      C21    4 N20  C22 H211 H212
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H15    1 N15
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    DOV             66
HETNAM     DOV 1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo
HETNAM   2 DOV [D]imidazol-2-yl)quinolin-2(1H)-one
FORMUL      DOV    C21 H37 F1 N6 O1

RESIDUE   DOW     73
CONECT      O2P    2 P    H1
CONECT      P      4 O2P  O3P  O1P  O4P
CONECT      O3P    1 P
CONECT      O1P    2 P    H2
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H3   H4
CONECT      C5     3 C5A  C4   C6
CONECT      C4     3 C5   C3   C4A
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H5
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H6   H7   H8
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H9
CONECT      C4A    4 C4   N5A  H10  H11
CONECT      N5A    3 C4A  C16  H12
CONECT      C16    4 N5A  C15  H14  H15
CONECT      C15    4 C16  C14  O61  H16
CONECT      C14    4 C15  O4A  C13  H17
CONECT      O4A    2 C14  H18
CONECT      O61    2 C15  C11
CONECT      C11    4 O61  C12  O1A  H19
CONECT      C12    4 C11  N2A  C13  H20
CONECT      N2A    3 C12  H21  H22
CONECT      C13    4 C14  C12  O3A  H24
CONECT      O3A    2 C13  H25
CONECT      O1A    2 C11  C24
CONECT      C24    4 O1A  C25  C23  H26
CONECT      C25    4 C24  N5B  C26  H27
CONECT      N5B    3 C25  H28  H29
CONECT      C26    4 C25  C21  H31  H32
CONECT      C21    4 C26  N2B  C22  H33
CONECT      N2B    3 C21  H34  H35
CONECT      C22    4 C21  O2B  C23  H37
CONECT      O2B    2 C22  H38
CONECT      C23    4 C24  C22  O3B  H39
CONECT      O3B    2 C23  H40
xxCONECT      H1     1 O2P
xxCONECT      H2     1 O1P
CONECT      H3     1 C5A
CONECT      H4     1 C5A
CONECT      H5     1 O3
CONECT      H6     1 C2A
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 C6
CONECT      H10    1 C4A
CONECT      H11    1 C4A
CONECT      H12    1 N5A
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 O4A
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 N2A
CONECT      H22    1 N2A
CONECT      H24    1 C13
CONECT      H25    1 O3A
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 N5B
CONECT      H29    1 N5B
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C21
CONECT      H34    1 N2B
CONECT      H35    1 N2B
CONECT      H37    1 C22
CONECT      H38    1 O2B
CONECT      H39    1 C23
CONECT      H40    1 O3B
END   
HET    DOW             73
HETNAM     DOW (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-
HETNAM   2 DOW amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphono
HETNAM   3 DOW oxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyra
HETNAM   4 DOW noside
FORMUL      DOW    C20 H36 N5 O11 P1

RESIDUE   DOX     14
CONECT      C1     4 C2   O2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C1   C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    DOX             14
HETNAM     DOX DIOXANE
FORMUL      DOX    C4 H8 O2

RESIDUE   DOY     37
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S4   C20
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C12  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C5   C13  H12 H12A
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  C20
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      C20    3 C3   N15  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C1   C21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO18    1 O18
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DOY             37
HETNAM     DOY [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2
HETNAM   2 DOY H)-yl]acetic acid
FORMUL      DOY    C17 H15 N1 O3 S1

RESIDUE   DOZ     12
CONECT      ZN     2 N2   O4
CONECT      N2     3 ZN   C6   C8
CONECT      O4     2 ZN   H4
CONECT      C6     4 N2   H61  H62  H63
CONECT      C8     4 N2   H81  H82  H83
CONECT      H4     1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    DOZ             12
HETSYN     DOZ zinc hydroxide dimethylazanide
HETNAM     DOZ (dimethylamino)(hydroxy)zinc'
FORMUL      DOZ    C2 H7 N1 O1 Zn1

RESIDUE    DP     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   N5   H7
CONECT      N5     3 C7   C6   C4
CONECT      C6     3 N5   N1   O6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   N5   N3
CONECT      N2     3 C2   H22  H21
CONECT      O6     1 C6
CONECT      C2'    4 C1'  C3' H2''  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      OP3    2 P    H4
xxCONECT      H1     1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
xxCONECT      H4     1 OP3
END   
HET    DP              37
HETNAM     DP  [(2~{R},3~{S},5~{R})-5-(2-azanyl-4-oxidanylidene-imidaz
HETNAM   2 DP  o[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]met
HETNAM   3 DP  hyl dihydrogen phosphate
FORMUL      DP     C10 H14 N5 O7 P1

RESIDUE   DP0     54
CONECT      C1     4 C2   C6   C7   C8
CONECT      O1     1 C8
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C3   C4   C5
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     2 C7   C20
CONECT      C4     4 N2   C9   C10  H4
CONECT      N4     3 C8   HN4 HN4A
CONECT      C5     4 N2   C11  C12  H5
CONECT      C6     3 C1   C13  C14
CONECT      C7     3 C1   N3   C15
CONECT      C8     3 C1   O1   N4
CONECT      C9     4 C4   H9   H9A  H9B
CONECT      C10    4 C4   H10 H10A H10B
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C12    4 C5   H12 H12A H12B
CONECT      C13    3 C6   C16  H13
CONECT      C14    3 C6   C17  H14
CONECT      C15    3 C7   C18  H15
CONECT      C16    3 C13  C19  H16
CONECT      C17    3 C14  C19  H17
CONECT      C18    3 C15  C21  H18
CONECT      C19    3 C16  C17  H19
CONECT      C20    3 N3   C21  H20
CONECT      C21    3 C18  C20  H21
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    DP0             54
HETSYN     DP0 (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)bu
HETSYN   2 DP0 tanamide
HETNAM     DP0 Disopyramide
FORMUL      DP0    C21 H29 N3 O1

RESIDUE   DP1     44
CONECT      NH2    2 CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      N'     3 C    CA'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N1'
CONECT      O'     1 C'
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      CB'    4 CA'  C1  HB'1 HB'2
CONECT      C1     4 CB'  N1   H11  H12
CONECT      N1     3 C1  HN11 HN12
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HNE    1 NE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    DP1             44
HETNAM     DP1 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE
FORMUL      DP1    C10 H22 N8 O4

RESIDUE   DP2     52
CONECT      N1     3 O2   O3   NH1
CONECT      O2     2 N1   HO2
CONECT      O3     2 N1   HO3
CONECT      N      3 CA   C'   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   N2   O
CONECT      N2     3 C   HN21 HN22
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 N1   CZ   HH1
CONECT      NH2    2 CZ   HH2
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 N    CA'  O'
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 CB'  CD' HG'1 HG'2
CONECT      CD'    4 CG'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  NZ' HE'1 HE'2
CONECT      NZ'    3 CE' HZ'1 HZ'2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HZ'1    1 NZ'
CONECT     HZ'2    1 NZ'
END   
HET    DP2             52
HETSYN     DP2 D-LYSINE-D-NITROARGININE AMIDE
HETNAM     DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL
HETNAM   2 DP2 ]-L-ORNITHINAMIDE
FORMUL      DP2    C12 H28 N8 O4

RESIDUE   DP3     38
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      C2'    4 N2'  C1'  H11  H12
CONECT      C1'    4 C2'  N1' H1'1 H1'2
CONECT      N1'    3 C1'  C    H1'
CONECT      C      4 N1'  CA   H1   H2
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   HH2
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1'    1 N1'
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
END   
HET    DP3             38
HETNAM     DP3 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITRO
HETNAM   2 DP3 GUANIDINE
FORMUL      DP3    C8 H21 N7 O2

RESIDUE   DP4     40
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   SI
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 SI  HC71 HC72 HC73
CONECT      C8     4 SI  HC81 HC82 HC83
CONECT      SI     4 C4   C7   C8   C9
CONECT      C9     4 SI   C10  C13  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N1  H111 H112
CONECT      C12    4 C13  N1  H121 H122
CONECT      C13    4 C9   C12 H131 H132
CONECT      N1     4 C11  C12  O1   C14
CONECT      O1     1 N1
CONECT      C14    4 N1  H141 H142 H143
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DP4             40
HETNAM     DP4 (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-
HETNAM   2 DP4 oxide
FORMUL      DP4    C14 H23 N1 O1 Si1

RESIDUE   DP5     66
CONECT      C1C    4 S1C  C2C  O5C  H1C
CONECT      S1C    2 C1C HS1C
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C4C    4 C3C  C5C  S4C  H4C
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C1C  C5C
CONECT      C6C    4 C5C  O6C H6C2 H6C1
CONECT      O6C    2 C6C HO6C
CONECT      S4C    2 C4C  C1B
CONECT      C1B    4 S4C  C2B  O5B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4B    4 C3B  C5B  S4B  H4B
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C6B    4 C5B  O6B H6B2 H6B1
CONECT      O6B    2 C6B HO6B
CONECT      S4B    2 C4B  C1A
CONECT      C1A    4 S4B  C2A  O5A  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  C5A  S4A  H4A
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C1A  C5A
CONECT      C6A    4 C5A  O6A H6A2 H6A1
CONECT      O6A    2 C6A HO6A
CONECT      S4A    2 C4A HS4A
CONECT      H1C    1 C1C
CONECT     HS1C    1 S1C
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C2    1 C6C
CONECT     H6C1    1 C6C
CONECT     HO6C    1 O6C
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B2    1 C6B
CONECT     H6B1    1 C6B
CONECT     HO6B    1 O6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A2    1 C6A
CONECT     H6A1    1 C6A
CONECT     HO6A    1 O6A
CONECT     HS4A    1 S4A
END   
HET    DP5             66
HETNAM     DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMER
HETNAM   2 DP5 CAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA
HETNAM   3 DP5 -D-GLUCOP  YRANOSE
FORMUL      DP5    C18 H32 O12 S4

RESIDUE   DP6     32
CONECT      C3A    4 C3  H3A1 H3A2 H3A3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 C3  HO3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      PB     4 O1B  O2B  O3B  O6
CONECT      O6     2 PB   PA
CONECT      PA     4 O1A  O2A  O6   O5
CONECT      O5     2 PA   C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C3A  O3A  C4   C2
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
xxCONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    DP6             32
HETNAM     DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]
HETNAM   2 DP6 OXY}-3-METHYLPENTANOIC ACID
FORMUL      DP6    C6 H14 O10 P2

RESIDUE   DP7     66
CONECT      C1     4 B2   C3   N1   H1
CONECT      B2     3 C1   O1   O2
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N2   H51  H52
CONECT      C6     3 N2   N3   N4
CONECT      C7     4 C8   C9   N5   H7
CONECT      C8     3 C7   N1   O3
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N5  H111 H112
CONECT      C12    3 C14  N5   O4
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N6   H14
CONECT      C15    3 C16  N6   O5
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C1   C8   HN1
CONECT      N2     3 C5   C6   HN2
CONECT      N3     3 C6  HN31 HN32
CONECT      N4     2 C6   HN4
CONECT      N5     3 C7   C11  C12
CONECT      N6     3 C14  C15  HN6
CONECT      O1     2 B2   HO1
CONECT      O2     2 B2   HO2
CONECT      O3     1 C8
CONECT      O4     1 C12
CONECT      O5     1 C15
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    DP7             66
HETNAM     DP7 AC-(D)PHE-PRO-BOROARG-OH
FORMUL      DP7    C21 H33 B1 N6 O5

RESIDUE   DP8     38
CONECT      C      4 N    H    HA   HB
CONECT      N      3 C    C14  C15
CONECT      O      2 C10  C13
CONECT      C01    3 C02  C06  H01
CONECT      O01    2 C05  C07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 O01  C04  C06
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 O01  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 O    C09  C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 O    C14  H13 H13A
CONECT      C14    4 N    C13  H14 H14A
CONECT      C15    4 N    H15 H15A H15B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    DP8             38
HETNAM     DP8 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine
FORMUL      DP8    C16 H19 N1 O2

RESIDUE   DP9     45
CONECT      NH2    2 CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N2'
CONECT      O      1 C
CONECT      N2'    3 C    CG'  H2'
CONECT      CG'    4 N2'  CD'  CB'  HG'
CONECT      CD'    4 CG'  N'  HD'1 HD'2
CONECT      N'     3 CD'  CA'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N1'
CONECT      O'     1 C'
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      CB'    4 CG'  CA' HB'1 HB'2
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HNE    1 NE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2'    1 N2'
CONECT      HG'    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    DP9             45
HETNAM     DP9 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE
FORMUL      DP9    C11 H22 N8 O4

RESIDUE   DPA     34
CONECT      C1     3 C2   O1   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N7
CONECT      C8     3 C9   N7   O8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9  H101 H102
CONECT      C11    4 O4  H111 H112 H113
CONECT      C12    4 O5  H121 H122 H123
CONECT      C13    4 O9  H131 H132 H133
CONECT      N7     3 C7   C8   HN7
CONECT      O1     1 C1
CONECT      O4     2 C4   C11
CONECT      O5     2 C5   C12
CONECT      O8     1 C8
CONECT      O9     2 C9   C13
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN7    1 N7
END   
HET    DPA             34
HETNAM     DPA 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE)
FORMUL      DPA    C13 H15 N1 O5

RESIDUE   DPB     47
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C12  C8   C6'
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C2     3 N1   N3   O2
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   C5M
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H3
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  C6'
CONECT      C6'    4 C7   O5'  O3'  P
CONECT      O3'    2 C3'  C6'
CONECT      P      4 C6'  OP2  OP1  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DPB             47
HETSYN     DPB DPB-T
HETNAM     DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-TH
HETNAM   2 DPB REO-PENTOFURANOSYL]THYMINE
FORMUL      DPB    C17 H19 N2 O8 P1

RESIDUE   DPC     55
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81  CG  H821 H822
CONECT      CG     3 C82  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4  HNE1 HNE2
CONECT      HO1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    DPC             55
HETNAM     DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,
HETNAM   2 DPC 6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      DPC    C20 H27 N3 O5

RESIDUE   DPD     86
CONECT      C11    3 C12  C16  C1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    3 C22  C26  C1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C1     4 C11  C21  C2   H1
CONECT      C2     4 C1   C3  H22A  H21
CONECT      C3     4 C2   N4  H32A  H31
CONECT      N4     3 C3   C5   H4
CONECT      C5     4 N4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   N8   H72  H71
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C19  C31  H9
CONECT      C19    4 C9  H193 H192 H191
CONECT      C31    3 C9   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O3
CONECT      C34    3 C33  C35  O4
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      O3     2 C33  C41
CONECT      C41    4 O3   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43 H443 H442 H441
CONECT      O4     2 C34  C51
CONECT      C51    4 O4   C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53 H543 H542 H541
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT     H32A    1 C3
CONECT      H31    1 C3
CONECT      H4     1 N4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
END   
HET    DPD             86
HETNAM     DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL
HETNAM   2 DPD )-ETHYL]-PROPYLENEDIAMINE
FORMUL      DPD    C34 H48 N2 O2

RESIDUE   DPE     42
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      P      4 C1   O1P  O2P  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    CM
CONECT      CM     4 O2P  HM1  HM2  HM3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HP1    1 P
END   
HET    DPE             42
HETNAM     DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP
FORMUL      DPE    C12 H27 O2 P1

RESIDUE   DPF     20
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C4   H11  H12
CONECT      C4     4 C1   H41  H42  H43
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DPF             20
HETNAM     DPF DIETHYL HYDROGEN PHOSPHATE
FORMUL      DPF    C4 H11 O4 P1

RESIDUE   DPG    155
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O6   H41  H42
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C11    4 C12  O1  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H541 H542 H543
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 C4   P1
CONECT      O7     2 C5   HO7
CONECT      O8     2 C6   P2
CONECT      O9     1 P2
CONECT      O10    2 P2   HO0
CONECT      O11    2 P2   HO1
CONECT      P1     4 O3   O4   O5   O6
CONECT      P2     4 O8   O9   O10  O11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
xxCONECT      HO5    1 O5
CONECT      HO7    1 O7
xxCONECT      HO0    1 O10
xxCONECT      HO1    1 O11
END   
HET    DPG            155
HETSYN     DPG DPHPG
HETNAM     DPG PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECY
HETNAM   2 DPG LOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTE
HETNAM   3 DPG R
FORMUL      DPG    C46 H96 O11 P2

RESIDUE   DPH     24
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      CA     4 CM   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    DPH             24
HETNAM     DPH DEAMINO-METHYL-PHENYLALANINE
FORMUL      DPH    C10 H12 O2

RESIDUE   DPJ     20
CONECT      O4     2 P2   HO4
CONECT      P2     4 O4   S1   O3   O5
CONECT      S1     1 P2
CONECT      O3     2 P2   C7
CONECT      C7     4 O3   C9   H71  H72
CONECT      C9     4 C7   H91  H92  H93
CONECT      O5     2 P2   C6
CONECT      C6     4 O5   C8   H61  H62
CONECT      C8     4 C6   H81  H82  H83
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    DPJ             20
HETNAM     DPJ O,O-DIETHYL HYDROGEN THIOPHOSPHATE
FORMUL      DPJ    C4 H11 O3 P1 S1

RESIDUE   DPK     33
CONECT      C12    3 C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C10  C9N  C8
CONECT      C9N    4 N9  H9N1 H9N2 H9N3
CONECT      C8     4 N9   C8C  C7   H8
CONECT      C8C    4 C8  H8C1 H8C2 H8C3
CONECT      C7     4 C8   C1  H7C1 H7C2
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9N1    1 C9N
CONECT     H9N2    1 C9N
CONECT     H9N3    1 C9N
CONECT      H8     1 C8
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    DPK             33
HETSYN     DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMI
HETSYN   2 DPK NE
HETNAM     DPK DEPRENYL
FORMUL      DPK    C13 H19 N1

RESIDUE   DPL     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   OG1
CONECT      CD     4 N    CG   HD3  HD2
CONECT      OG1    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HXT    1 OXT
END   
HET    DPL             16
HETNAM     DPL 4-OXOPROLINE
FORMUL      DPL    C5 H7 N1 O3

RESIDUE   DPM     54
CONECT      C1A    3 C2A  CHA  NA
CONECT      C2A    3 C1A  C3A  C5A
CONECT      C3A    3 C2A  C4A  C7A
CONECT      C4A    3 C3A  NA   CHB
CONECT      C5A    4 C2A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O1A  O2A
CONECT      C7A    4 C3A  C8A H7A1 H7A2
CONECT      C8A    4 C7A  C9A H8A1 H8A2
CONECT      C9A    3 C8A  O3A  O4A
CONECT      CHA    4 C1A HCA1 HCA2 HCA3
CONECT      NA     3 C1A  C4A  H10
CONECT      O1A    1 C6A
CONECT      O2A    2 C6A HOA2
CONECT      O3A    1 C9A
CONECT      O4A    2 C9A HOA4
CONECT      C1B    3 C2B  CHB  NB
CONECT      C2B    3 C1B  C3B  C5B
CONECT      C3B    3 C2B  C4B  C7B
CONECT      C4B    3 C3B  NB  H4B1
CONECT      C5B    4 C2B  C6B H5B1 H5B2
CONECT      C6B    3 C5B  O1B  O2B
CONECT      C7B    4 C3B  C8B H7B1 H7B2
CONECT      C8B    4 C7B  C9B H8B1 H8B2
CONECT      C9B    3 C8B  O3B  O4B
CONECT      CHB    4 C4A  C1B HCB1 HCB2
CONECT      NB     3 C1B  C4B  H22
CONECT      O1B    1 C6B
CONECT      O2B    2 C6B HOB2
CONECT      O3B    1 C9B
CONECT      O4B    2 C9B HOB4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     HCA1    1 CHA
CONECT     HCA2    1 CHA
CONECT     HCA3    1 CHA
CONECT      H10    1 NA
CONECT     HOA2    1 O2A
CONECT     HOA4    1 O4A
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     HCB1    1 CHB
CONECT     HCB2    1 CHB
CONECT      H22    1 NB
CONECT     HOB2    1 O2B
CONECT     HOB4    1 O4B
END   
HET    DPM             54
HETSYN     DPM DIPYRROMETHANE COFACTOR
HETNAM     DPM 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H
HETNAM   2 DPM -pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]p
HETNAM   3 DPM ropanoic acid
FORMUL      DPM    C20 H24 N2 O8

RESIDUE   DPN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    DPN             23
HETNAM     DPN D-PHENYLALANINE
FORMUL      DPN    C9 H11 N1 O2

RESIDUE   DPO      9
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     2 P1   P2
CONECT      P2     4 O4   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      O7     1 P2
END   
HET    DPO              9
HETNAM     DPO DIPHOSPHATE
FORMUL      DPO    O7 P2 4-

RESIDUE   DPP     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     3 CB   HG1  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HXT    1 OXT
END   
HET    DPP             15
HETNAM     DPP DIAMINOPROPANOIC ACID
FORMUL      DPP    C3 H8 N2 O2

RESIDUE   DPQ     25
CONECT      OE2    1 CE2
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 OE2  CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    DPQ             25
HETNAM     DPQ (S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROP
HETNAM   2 DPQ ANOIC ACID
FORMUL      DPQ    C9 H11 N1 O4

RESIDUE   DPR     17
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    DPR             17
HETNAM     DPR D-PROLINE
FORMUL      DPR    C5 H9 N1 O2

RESIDUE   DPS     65
CONECT      N1     3 C1   C15  C18
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      N7     3 C23  C27  HN7
CONECT      C8     4 N    C20  C9   H8
CONECT      C10    3 C12  C19  H10
CONECT      C11    4 C7   C13  C16  H11
CONECT      C12    3 C10  C14  H12
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 N1   C2   C6
CONECT      C6     3 C5   C1   H6
CONECT      S      4 C4   O1   O2   N
CONECT      C7     4 C11  C18  H71  H72
CONECT      C13    4 C11  C15 H131 H132
CONECT      C15    4 N1   C13 H151 H152
CONECT      C18    4 N1   C7  H181 H182
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C11  C14  C17
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C10  C17  H19
CONECT      N      3 C8   S    HN
CONECT      C20    4 C8   C28 H201 H202
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N7   C22  C24
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 C20  C24  C27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN     1 N
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO4    1 O4
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    DPS             65
HETNAM     DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZEN
HETNAM   2 DPS ESULFONYLAMINO]-PROPIONIC ACID
FORMUL      DPS    C28 H29 N3 O4 S1

RESIDUE   DPT     28
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C11
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  C1A
CONECT      C1A    3 N1   C4A  C10
CONECT      C11    4 C4  H111 H112 H113
CONECT      C12    4 C7  H121 H122 H123
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DPT             28
HETNAM     DPT 4,7-DIMETHYL-[1,10]PHENANTHROLINE
FORMUL      DPT    C14 H12 N2

RESIDUE   DPU     41
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    2 C    HO1
CONECT      OI2    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE   CH   N1   HZ
CONECT      CH     4 CZ   CS   N2   HH
CONECT      CS     4 CH   HS1  HS2  HS3
CONECT      N1     3 CZ   CN1  HN1
CONECT      N2     3 CH  HN21 HN22
CONECT      CN1    3 N1   O12  O1B
CONECT      O12    1 CN1
CONECT      O2B    1 PB
CONECT      PB     4 O2B  O1B  O3B  O2A
CONECT      O1B    2 CN1  PB
CONECT      O3B    2 PB   HO3
CONECT      O2A    2 PB   HO2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 OI1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ     1 CZ
CONECT      HH     1 CH
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      HO3    1 O3B
xxCONECT      HO2    1 O2A
END   
HET    DPU             41
HETNAM     DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINO
HETNAM   2 DPU NONANIC ACID
FORMUL      DPU    C10 H21 N2 O7 P1

RESIDUE   DPV     61
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C15  H3   H3A
CONECT      C4     4 C5   O4P  H4   H4A
CONECT      C5     4 N    C4   H5   H5A
CONECT      C6     4 N    H6   H6A  H6B
CONECT      C7     4 N    H7   H7A  H7B
CONECT      C8     4 N    H8   H8A  H8B
CONECT      C15    4 C3   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      O1P    1 P
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      O2P    1 P
CONECT      O3P    2 P    C1
CONECT      O4P    2 P    C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    DPV             61
HETSYN     DPV dodecylphosphocholine
HETNAM     DPV dodecyl 2-(trimethylammonio)ethyl phosphate
FORMUL      DPV    C17 H38 N1 O4 P1

RESIDUE   DPW     55
CONECT      C1     4 N    H1   H1A  H1B
CONECT      C2     4 N    H2   H2A  H2B
CONECT      C3     4 N    H3   H3A  H3B
CONECT      C4     4 C5   N    H4   H4A
CONECT      C5     4 C4   O1   H5   H5A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C6     4 C7   O2   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      O3     1 P
CONECT      P      4 O3   O4   O1   O2
CONECT      O4     1 P
CONECT      O1     2 C5   P
CONECT      N      4 C1   C2   C3   C4
CONECT      O2     2 C6   P
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    DPW             55
HETNAM     DPW decyl 2-trimethylazaniumylethyl phosphate
FORMUL      DPW    C15 H34 N1 O4 P1

RESIDUE   DPX     46
CONECT      C4     3 C5   C15  N3
CONECT      C5     3 C4   C16  S1
CONECT      O21    2 P19  HOL
CONECT      O22    2 P23  P19
CONECT      O26    2 P23  HOQ
CONECT      O25    1 P23
CONECT      O24    2 P23  HOO
CONECT      P23    4 O22  O26  O25  O24
CONECT      P19    4 O21  O22  O20  O18
CONECT      O20    1 P19
CONECT      O18    2 P19  C17
CONECT      C17    4 O18  C16 H171 H172
CONECT      C16    4 C5   C17  O27  H16
CONECT      C15    4 C4  H151 H152 H153
CONECT      N3     3 C4   C6   HN3
CONECT      O27    2 C16  HOR
CONECT      S1     2 C5   HS1
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   N9   N13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  C14
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  H12
CONECT      N13    3 C8  HND1 HND2
CONECT      C14    4 C10 H141 H142 H143
xxCONECT      HOL    1 O21
xxCONECT      HOQ    1 O26
xxCONECT      HOO    1 O24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN3    1 N3
CONECT      HOR    1 O27
CONECT      HS1    1 S1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT     HND1    1 N13
CONECT     HND2    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DPX             46
HETNAM     DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]
HETNAM   2 DPX -2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER
FORMUL      DPX    C11 H20 N4 O8 P2 S1

RESIDUE   DPY     38
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C7   N3
CONECT      C7     3 C2   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C8   C5
CONECT      C8     3 C4   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   H82
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H72    1 O72
CONECT      H82    1 O82
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    DPY             38
HETNAM     DPY 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-
HETNAM   2 DPY MONOPHOSPHATE
FORMUL      DPY    C12 H14 N1 O10 P1

RESIDUE   DPZ     22
CONECT      N1     3 C2   N12  H1
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   N14
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 N1   C10  H12
CONECT      N13    3 C7  H131 H132
CONECT      N14    3 C5  H141 H142
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 N12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    DPZ             22
HETNAM     DPZ 3,5-DIAMINOPHTHALHYDRAZIDE
FORMUL      DPZ    C8 H8 N4 O2

RESIDUE   DQ0     51
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      OBC    2 CBB  H1
CONECT      CBB    3 OBC  OBD  CBA
CONECT      OBD    1 CBB
CONECT      CBA    4 CBB  CAZ  H2   H3
CONECT      CAZ    4 CBA  CAY  H4   H5
CONECT      CAY    4 CAZ  OAX  H6   H7
CONECT      OAX    2 CAY  CAV
CONECT      CAV    3 OAX  CAW  CAU
CONECT      CAW    3 CAV  CAR  H8
CONECT      CAU    3 CAV  CAT  H9
CONECT      CAT    3 CAU  CAS  H10
CONECT      CAS    3 CAT  CAR  H11
CONECT      CAR    3 CAW  CAS  OAK
CONECT      OAK    2 CAR  CAJ
CONECT      CAJ    4 C4   OAK  H12  H13
CONECT      C2     3 N1   N3   NAH
CONECT      NAH    3 C2   H14  H15
CONECT      NAG    3 C6   H16  H17
CONECT      CAI    3 C5   CAP  CAL
CONECT      CAP    3 CAI  CAO  H18
CONECT      CAO    3 CAP  CL   CAN
CONECT      CL     1 CAO
CONECT      CAN    3 CAO  CAM  H19
CONECT      CAM    3 CAN  CAL  H20
CONECT      CAL    3 CAI  CAM  H21
CONECT      H1     1 OBC
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAW
CONECT      H9     1 CAU
CONECT      H10    1 CAT
CONECT      H11    1 CAS
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAH
CONECT      H15    1 NAH
CONECT      H16    1 NAG
CONECT      H17    1 NAG
CONECT      H18    1 CAP
CONECT      H19    1 CAN
CONECT      H20    1 CAM
CONECT      H21    1 CAL
END   
HET    DQ0             51
HETNAM     DQ0 4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl
HETNAM   2 DQ0 ]methoxy]phenoxy]butanoic acid
FORMUL      DQ0    C21 H21 Cl1 N4 O4

RESIDUE   DQ1     58
CONECT      C1     3 N1   C2   N2
CONECT      N1     2 C1   C12
CONECT      O1     2 C5   C16
CONECT      C2     3 C1   C20  C22
CONECT      N2     3 C1   HN2 HN2A
CONECT      O2     2 C6   C15
CONECT      C3     3 C4   C19  C22
CONECT      N3     3 C12  HN3 HN3A
CONECT      O3     1 C9
CONECT      C4     4 C3   N4   H4   H4A
CONECT      N4     3 C4   C13  HN4
CONECT      O4     2 C9   C11
CONECT      C5     4 O1   H5   H5A  H5B
CONECT      N5     2 C12  C20
CONECT      C6     4 O2   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 O3   O4   C8
CONECT      C10    4 C11  H10 H10A H10B
CONECT      C11    4 O4   C10  H11 H11A
CONECT      C12    3 N1   N3   N5
CONECT      C13    3 N4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O2   C14  C16
CONECT      C16    3 O1   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C3   C21  H19
CONECT      C20    3 C2   N5   C21
CONECT      C21    3 C19  C20  H21
CONECT      C22    3 C2   C3   H22
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DQ1             58
HETNAM     DQ1 ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-
HETNAM   2 DQ1 2-methoxyphenoxy)butanoate
FORMUL      DQ1    C22 H27 N5 O4

RESIDUE   DQ2     53
CONECT      C2     4 C1   N2   H1   H2
CONECT      C3     3 C4   N2   O1
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   S1   H5   H6
CONECT      C6     3 N3   N7   S1
CONECT      C7     3 C10  C8   N3
CONECT      N8     2 N9   C13
CONECT      N9     2 N8   N10
CONECT      C10    3 C7   N6   N7
CONECT      C11    4 C15  N7   O2   H7
CONECT      C12    4 C14  C13  O2   H8
CONECT      C14    4 C12  C15  O3   H9
CONECT      C1     4 C2   N1   H10  H11
CONECT      C13    4 N8   C12  H12  H13
CONECT      C15    4 C11  C14  O4   H14
CONECT      C8     3 C7   N4   N5
CONECT      C9     3 N5   N6   H15
CONECT      N1     3 C1   H16  H17
CONECT      N10    2 N9   H19
CONECT      N2     3 C2   C3   H20
CONECT      N3     2 C6   C7
CONECT      N4     3 C8   H21  H22
CONECT      N5     2 C8   C9
CONECT      N6     2 C10  C9
CONECT      N7     3 C6   C10  C11
CONECT      O1     1 C3
CONECT      O2     2 C11  C12
CONECT      O3     2 C14  H23
CONECT      O4     2 C15  H24
CONECT      S1     2 C5   C6
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C9
CONECT      H16    1 N1
CONECT      H17    1 N1
CONECT      H19    1 N10
CONECT      H20    1 N2
CONECT      H21    1 N4
CONECT      H22    1 N4
CONECT      H23    1 O3
CONECT      H24    1 O4
END   
HET    DQ2             53
HETNAM     DQ2 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylet
HETNAM   2 DQ2 hylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3
HETNAM   3 DQ2 ,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-aza
HETNAM   4 DQ2 nium
FORMUL      DQ2    C15 H23 N10 O4 S1 1+

RESIDUE   DQ3     44
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAL    3 CAK  CAI  H1
CONECT      CAK    3 CAL  CL   CAM
CONECT      CL     1 CAK
CONECT      CAM    3 CAK  CAO  H2
CONECT      CAO    3 CAM  CAN  H3
CONECT      CAN    3 CAO  CAI  H4
CONECT      CAI    3 C5   CAL  CAN
CONECT      NAG    3 C6   H5   H6
CONECT      C2     3 N1   N3   NAH
CONECT      NAH    3 C2   H7   H8
CONECT      CAJ    4 C4   CAP  H9   H10
CONECT      CAP    4 CAJ  CAR  H11  H12
CONECT      CAR    4 CAP  OAS  H13  H14
CONECT      OAS    2 CAR  CAT
CONECT      CAT    3 OAS  CAV  CAX
CONECT      CAV    3 CAT  CAU  H15
CONECT      CAU    3 CAV  CAW  H16
CONECT      CAW    3 CAU  CAY  H17
CONECT      CAY    3 CAW  CAX  H18
CONECT      CAX    3 CAT  CAY  H19
CONECT      H1     1 CAL
CONECT      H2     1 CAM
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 NAG
CONECT      H6     1 NAG
CONECT      H7     1 NAH
CONECT      H8     1 NAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAV
CONECT      H16    1 CAU
CONECT      H17    1 CAW
CONECT      H18    1 CAY
CONECT      H19    1 CAX
END   
HET    DQ3             44
HETNAM     DQ3 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-di
HETNAM   2 DQ3 amine
FORMUL      DQ3    C19 H19 Cl1 N4 O1

RESIDUE   DQ4     31
CONECT      N1     3 C2   C3   H1
CONECT      C2     3 N1   C1   O2
CONECT      C4     4 C5   C3   H2   H3
CONECT      C5     4 C4   C1   H4   H5
CONECT      N      3 C    C1   C12
CONECT      C      3 N    O    C6
CONECT      O      1 C
CONECT      C1     4 C2   C5   N    H6
CONECT      C10    3 C11  C9   H7
CONECT      C11    3 C10  C12  C6
CONECT      C12    3 N    C11  O3
CONECT      C3     3 N1   C4   O1
CONECT      C6     3 C    C11  C7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C10  C8   H9
CONECT      N2     3 C8   H10  H11
CONECT      O1     1 C3
CONECT      O2     1 C2
CONECT      O3     1 C12
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 N2
CONECT      H11    1 N2
END   
HET    DQ4             31
HETNAM     DQ4 5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1
HETNAM   2 DQ4 ,3(2H)-dione
FORMUL      DQ4    C13 H11 N3 O4

RESIDUE   DQ5     55
CONECT      C02    4 C03  N01  H1   H2
CONECT      C03    4 C02  C04  H3   H4
CONECT      C04    4 C03  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    3 C05  C07  N15
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C08  C11  O10
CONECT      C11    3 C09  C12  N15
CONECT      C12    3 C11  N13  H11
CONECT      C16    3 C17  C29  N01
CONECT      C17    3 C16  C18  C22
CONECT      C18    4 C17  C19  H12  H13
CONECT      C19    4 C18  C20  H14  H15
CONECT      C20    4 C19  C21  H16  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    3 C17  C21  N23
CONECT      C24    3 C25  C29  N23
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C16  C24  C28
CONECT      N01    3 C02  C16  H24
CONECT      N13    2 C12  O14
CONECT      N15    2 C06  C11
CONECT      N23    2 C22  C24
CONECT      O10    2 C09  H25
CONECT      O14    2 N13  H26
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 N01
CONECT      H25    1 O10
CONECT      H26    1 O14
END   
HET    DQ5             55
HETNAM     DQ5 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroa
HETNAM   2 DQ5 cridin-9-ylamino)butyl]pyridin-3-ol
FORMUL      DQ5    C23 H26 N4 O2

RESIDUE   DQ6     52
CONECT      CAA    4 CAV HAA1 HAA2 HAA3
CONECT      CAV    3 CAA  CAR  CAL
CONECT      CAR    3 CAV  CAY  HAR
CONECT      CAL    3 CAV  CAK  HAL
CONECT      CAK    3 CAL  CAQ  HAK
CONECT      CAQ    3 CAK  CAY  HAQ
CONECT      CAY    3 CAR  CAQ  CBA
CONECT      CBA    4 CAY  CAX  CAT  CAW
CONECT      CAX    3 CBA  CAO  CAP
CONECT      CAO    3 CAX  CAI  HAO
CONECT      CAI    3 CAO  CAF  HAI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAJ    3 CAF  CAP  HAJ
CONECT      CAP    3 CAX  CAJ  HAP
CONECT      CAT    4 CBA  CB  HAT1 HAT2
CONECT      CB     4 CAT  CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CAW    3 CBA  CAM  CAN
CONECT      CAM    3 CAW  CAG  HAM
CONECT      CAG    3 CAM  CAE  HAG
CONECT      CAE    3 CAG  CAH  HAE
CONECT      CAH    3 CAE  CAN  HAH
CONECT      CAN    3 CAW  CAH  HAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    DQ6             52
HETNAM     DQ6 (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A
HETNAM   2 DQ6 CID
FORMUL      DQ6    C24 H25 N1 O2

RESIDUE   DQ7     52
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAT HB1C HB2C
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CAO    3 CAW  CAI  HAO
CONECT      CAW    3 CAO  CAP  HAW
CONECT      CAP    3 CAW  CAJ  HAP
CONECT      CAJ    3 CAP  CAE  HAJ
CONECT      CAE    3 CAJ  CAI  HAE
CONECT      CAI    3 CAO  CAE  CAZ
CONECT      CAF    3 CAL  CAK  HAF
CONECT      CAL    3 CAF  CAR  HAL
CONECT      CAR    3 CAL  CAX  HAR
CONECT      CAX    3 CAR  CAQ  HAX
CONECT      CAQ    3 CAX  CAK  HAQ
CONECT      CAK    3 CAF  CAQ  CAZ
CONECT      CAN    3 CAH  CAV  HAN
CONECT      CAH    3 CAN  CAD  CAA
CONECT      CAD    3 CAH  CAG  HAD
CONECT      CAG    3 CAD  CAM  HAG
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAV    3 CAN  CAM  CAZ
CONECT      CAA    4 CAH HAA1 HAA2 HAA3
CONECT      CAT    4 CB   CAZ HAT1 HAT2
CONECT      CAZ    4 CAI  CAK  CAV  CAT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
END   
HET    DQ7             52
HETNAM     DQ7 (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A
HETNAM   2 DQ7 CID
FORMUL      DQ7    C24 H25 N1 O2

RESIDUE   DQ8     49
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAU    3 CAA  OAC  CAV
CONECT      OAC    1 CAU
CONECT      CAV    3 CAU  CAQ  CAK
CONECT      CAQ    3 CAV  CAY  HAQ
CONECT      CAK    3 CAV  CAJ  HAK
CONECT      CAJ    3 CAK  CAP  HAJ
CONECT      CAP    3 CAJ  CAY  HAP
CONECT      CAY    3 CAQ  CAP  CAZ
CONECT      CAZ    4 CAY  CAX  SAT  CAW
CONECT      CAX    3 CAZ  CAN  CAO
CONECT      CAN    3 CAX  CAH  HAN
CONECT      CAH    3 CAN  CAE  HAH
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAI    3 CAE  CAO  HAI
CONECT      CAO    3 CAX  CAI  HAO
CONECT      SAT    2 CAZ  CAS
CONECT      CAS    4 SAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NAB HAR1 HAR2
CONECT      NAB    3 CAR HAB1 HAB2
CONECT      CAW    3 CAZ  CAL  CAM
CONECT      CAL    3 CAW  CAF  HAL
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAD    3 CAF  CAG  HAD
CONECT      CAG    3 CAD  CAM  HAG
CONECT      CAM    3 CAW  CAG  HAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
END   
HET    DQ8             49
HETNAM     DQ8 1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)e
HETNAM   2 DQ8 thanone
FORMUL      DQ8    C23 H23 N1 O1 S1

RESIDUE   DQ9     51
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      OBC    1 CBB
CONECT      CBB    3 OBC  OBD  CBA
CONECT      OBD    2 CBB  H1
CONECT      CBA    4 CBB  OAZ  H2   H3
CONECT      OAZ    2 CBA  CAX
CONECT      CAX    3 OAZ  CAY  CAW
CONECT      CAY    3 CAX  CAT  H4
CONECT      CAW    3 CAX  CAV  H5
CONECT      CAV    3 CAW  CAU  H6
CONECT      CAU    3 CAV  CAT  H7
CONECT      CAT    3 CAY  CAU  OAS
CONECT      OAS    2 CAT  CAR
CONECT      CAR    4 OAS  CAQ  H8   H9
CONECT      CAQ    4 CAR  CAJ  H10  H11
CONECT      CAJ    4 C4   CAQ  H12  H13
CONECT      C2     3 N1   N3   NAH
CONECT      NAH    3 C2   H14  H15
CONECT      NAG    3 C6   H16  H17
CONECT      CAI    3 C5   CAO  CAK
CONECT      CAO    3 CAI  CAN  H18
CONECT      CAN    3 CAO  CL   CAM
CONECT      CL     1 CAN
CONECT      CAM    3 CAN  CAL  H19
CONECT      CAL    3 CAM  CAK  H20
CONECT      CAK    3 CAI  CAL  H21
CONECT      H1     1 OBD
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAY
CONECT      H5     1 CAW
CONECT      H6     1 CAV
CONECT      H7     1 CAU
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAH
CONECT      H15    1 NAH
CONECT      H16    1 NAG
CONECT      H17    1 NAG
CONECT      H18    1 CAO
CONECT      H19    1 CAM
CONECT      H20    1 CAL
CONECT      H21    1 CAK
END   
HET    DQ9             51
HETNAM     DQ9 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-
HETNAM   2 DQ9 yl]propoxy]phenoxy]ethanoic acid
FORMUL      DQ9    C21 H21 Cl1 N4 O4

RESIDUE   DQA     23
CONECT      C1     4 C2   C6   C    O6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   O5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O5     1 C5
CONECT      O6     2 C1   HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO6    1 O6
END   
HET    DQA             23
HETSYN     DQA 3-DEHYDROQUINIC ACID
HETNAM     DQA 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID
FORMUL      DQA    C7 H10 O6

RESIDUE   DQB     50
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C14  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N10    3 C11  C9   H10
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C4A  OA4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      OA4    1 C4
CONECT      NA2    3 C2  HA21 HA22
CONECT      C9     4 N10  C6   H91  H92
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      H10    1 N10
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    DQB             50
HETNAM     DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHY
HETNAM   2 DQB L]AMINO}BENZOYL)AMINO]BUTANOIC ACID
FORMUL      DQB    C20 H21 N5 O4

RESIDUE   DQD     61
CONECT      FBE    1 CBD
CONECT      CBD    4 FBE  FBF  FBG  CBB
CONECT      FBF    1 CBD
CONECT      FBG    1 CBD
CONECT      CBB    3 CBD  CBC  CBA
CONECT      CBC    3 CBB  CAX  H1
CONECT      CBA    3 CBB  CAZ  H2
CONECT      CAZ    3 CBA  CAY  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CBC  CAY  NAW
CONECT      NAW    3 CAX  CAU  H5
CONECT      CAU    3 NAW  OAV  NAJ
CONECT      OAV    1 CAU
CONECT      NAJ    3 CAU  CAG  CAK
CONECT      CAG    4 NAJ  CAH  CAF  H6
CONECT      CAH    4 CAG  CAI  H7   H8
CONECT      CAI    4 CAH  NAD  H9   H10
CONECT      CAF    4 CAG  CAE  H11  H12
CONECT      CAE    4 CAF  NAD  H13  H14
CONECT      NAD    3 CAI  CAE  CAC
CONECT      CAC    4 NAD  CAB  H16  H17
CONECT      CAB    4 CAC  CAA  H18  H19
CONECT      CAA    4 CAB  H20  H21  H22
CONECT      CAK    4 NAJ  CAL  H23  H24
CONECT      CAL    3 CAK  CAT  CAM
CONECT      CAT    3 CAL  CAS  H25
CONECT      CAS    3 CAT  OAR  CAO
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    4 OAR  OAP  H26  H15
CONECT      OAP    2 CAQ  CAO
CONECT      CAO    3 CAS  OAP  CAN
CONECT      CAN    3 CAO  CAM  H27
CONECT      CAM    3 CAL  CAN  H28
CONECT      H1     1 CBC
CONECT      H2     1 CBA
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 NAW
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAK
CONECT      H24    1 CAK
CONECT      H25    1 CAT
CONECT      H26    1 CAQ
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H15    1 CAQ
END   
HET    DQD             61
HETNAM     DQD N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidi
HETNAM   2 DQD n-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
FORMUL      DQD    C24 H28 F3 N3 O3

RESIDUE   DQE     34
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  O03 H021 H022
CONECT      C04    3 C06  O03  O05
CONECT      C06    3 C04  C07  N20
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C19
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11  C17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  N14 H131
CONECT      C15    3 C16  N14 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C10  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C08  C18  N20
CONECT      N14    2 C13  C15
CONECT      N20    3 C06  C19 H201
CONECT      O03    2 C02  C04
CONECT      O05    1 C04
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 N20
END   
HET    DQE             34
HETNAM     DQE ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
FORMUL      DQE    C16 H14 N2 O2

RESIDUE   DQF     57
CONECT      C4     3 C5   N3   CAJ
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAG
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      OBE    1 CBD
CONECT      CBD    3 OBE  OBF  CBC
CONECT      OBF    2 CBD  H1
CONECT      CBC    4 CBD  CBB  H2   H3
CONECT      CBB    4 CBC  CBA  H4   H5
CONECT      CBA    4 CBB  OAZ  H6   H7
CONECT      OAZ    2 CBA  CAX
CONECT      CAX    3 OAZ  CAY  CAW
CONECT      CAY    3 CAX  CAT  H8
CONECT      CAW    3 CAX  CAV  H9
CONECT      CAV    3 CAW  CAU  H10
CONECT      CAU    3 CAV  CAT  H11
CONECT      CAT    3 CAY  CAU  OAS
CONECT      OAS    2 CAT  CAR
CONECT      CAR    4 OAS  CAQ  H12  H13
CONECT      CAQ    4 CAR  CAJ  H14  H15
CONECT      CAJ    4 C4   CAQ  H16  H17
CONECT      C2     3 N1   N3   NAH
CONECT      NAH    3 C2   H18  H19
CONECT      NAG    3 C6   H20  H21
CONECT      CAI    3 C5   CAO  CAK
CONECT      CAO    3 CAI  CAN  H22
CONECT      CAN    3 CAO  CL   CAM
CONECT      CL     1 CAN
CONECT      CAM    3 CAN  CAL  H23
CONECT      CAL    3 CAM  CAK  H24
CONECT      CAK    3 CAI  CAL  H25
CONECT      H1     1 OBF
CONECT      H2     1 CBC
CONECT      H3     1 CBC
CONECT      H4     1 CBB
CONECT      H5     1 CBB
CONECT      H6     1 CBA
CONECT      H7     1 CBA
CONECT      H8     1 CAY
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAU
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 NAH
CONECT      H19    1 NAH
CONECT      H20    1 NAG
CONECT      H21    1 NAG
CONECT      H22    1 CAO
CONECT      H23    1 CAM
CONECT      H24    1 CAL
CONECT      H25    1 CAK
END   
HET    DQF             57
HETNAM     DQF 4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-
HETNAM   2 DQF yl]propoxy]phenoxy]butanoic acid
FORMUL      DQF    C23 H25 Cl1 N4 O4

RESIDUE   DQG     53
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  CL1
CONECT      C17    4 C16  N18  H2   H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C24  H6   H7
CONECT      C24    4 C21  C25  H8   H9
CONECT      C26    3 C06  C27  H10
CONECT      C02    3 C03  O01  O31
CONECT      C03    3 C02  C04  C30
CONECT      C04    3 C03  C27  N05
CONECT      C06    3 C26  N05  C07
CONECT      C16    4 C17  O15  H11  H12
CONECT      C19    4 C20  N18  H13  H14
CONECT      C25    4 C24  N18  H15  H16
CONECT      C27    3 C26  C04  N28
CONECT      C29    3 C30  N28  H17
CONECT      C30    3 C03  C29  H18
CONECT      N05    3 C04  C06  H19
CONECT      N18    3 C17  C19  C25
CONECT      N28    2 C27  C29
CONECT      O01    1 C02
CONECT      O15    2 C16  C07
CONECT      O31    2 C02  H21
CONECT      C07    4 C06  O15  C08  H22
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H23
CONECT      C11    3 C10  C12  H24
CONECT      C12    3 C13  C11  H25
CONECT      CL1    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 N05
CONECT      H21    1 O31
CONECT      H22    1 C07
CONECT      H23    1 C09
CONECT      H24    1 C11
CONECT      H25    1 C12
END   
HET    DQG             53
HETNAM     DQG 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl
HETNAM   2 DQG }-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FORMUL      DQG    C22 H24 Cl1 N3 O3

RESIDUE   DQH     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    4 C9   C11  O27  H10
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  H23
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   H29
CONECT      O30    2 C2   H30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      H29    1 O29
CONECT      H30    1 O30
END   
HET    DQH             34
HETSYN     DQH (2R,3R)-TRANS-DIHYDROQUERCETIN
HETNAM     DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI
HETNAM   2 DQH HYDRO-4H-CHROMEN-4-ONE
FORMUL      DQH    C15 H12 O7

RESIDUE   DQJ     43
CONECT      C02    3 C03  N11  O01
CONECT      C03    3 C02  C04  N10
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  N09
CONECT      C06    4 C05  C07  C08  H2
CONECT      C07    4 C06  H3   H4   H5
CONECT      C08    4 C06  H6   H7   H8
CONECT      C12    4 C13  N11  H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  C21  N15  H13
CONECT      C16    3 C17  N15  O20
CONECT      C17    4 C16  C18  C19  H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C17  C18  H17  H18
CONECT      C21    4 C14  N11  H19  H20
CONECT      N09    3 C05  N10  H21
CONECT      N10    2 C03  N09
CONECT      N11    3 C02  C12  C21
CONECT      N15    3 C14  C16  H22
CONECT      O01    1 C02
CONECT      O20    1 C16
CONECT      H1     1 C04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 N09
CONECT      H22    1 N15
END   
HET    DQJ             43
HETNAM     DQJ N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrro
HETNAM   2 DQJ lidin-3-yl}cyclopropanecarboxamide
FORMUL      DQJ    C15 H22 N4 O2

RESIDUE   DQK     51
CONECT      CA     4 C    N    CB   H1
CONECT      C      3 CA   O    H2
CONECT      N      3 CA   H3   H4
CONECT      O      1 C
CONECT      CB     4 CA   CAD  H6   H7
CONECT      CAD    4 CB   CAE  H8   H9
CONECT      CAE    4 CAD  CAF  H10  H11
CONECT      CAF    4 CAE  NAG  H12  H13
CONECT      NAG    3 CAF  CAJ  H14
CONECT      CAJ    3 NAG  OAN  CAK
CONECT      OAN    1 CAJ
CONECT      CAK    4 CAJ  CAL  H15  H16
CONECT      CAL    4 CAK  CAM  SAQ  H17
CONECT      CAM    3 CAL  OAP  OAO
CONECT      OAP    1 CAM
CONECT      OAO    2 CAM  H18
CONECT      SAQ    2 CAL  CAR
CONECT      CAR    3 SAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  H19
CONECT      CAT    3 CAS  CAX  CAU
CONECT      CAX    3 CAT  CAY  H20
CONECT      CAY    3 CAX  CAZ  H21
CONECT      CAZ    3 CAY  CBA  H22
CONECT      CBA    3 CAZ  CAU  H23
CONECT      CAU    3 CAT  CBA  CAV
CONECT      CAV    3 CAU  CAW  H24
CONECT      CAW    3 CAR  CAV  H25
CONECT      H1     1 CA
CONECT      H2     1 C
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 NAG
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 OAO
CONECT      H19    1 CAS
CONECT      H20    1 CAX
CONECT      H21    1 CAY
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 CAV
CONECT      H25    1 CAW
END   
HET    DQK             51
HETNAM     DQK (2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amin
HETNAM   2 DQK o]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic a
HETNAM   3 DQK cid
FORMUL      DQK    C20 H24 N2 O4 S1

RESIDUE   DQL     18
CONECT      CAD    3 CAJ  CAH  H1
CONECT      CAJ    3 CAD  OAB  CAL
CONECT      OAB    2 CAJ  H2
CONECT      CAL    3 CAJ  NAF  CAK
CONECT      NAF    2 CAL  CAI
CONECT      CAI    3 NAF  NAA  SAG
CONECT      NAA    3 CAI  H3   H4
CONECT      SAG    2 CAI  CAK
CONECT      CAK    3 CAL  SAG  CAE
CONECT      CAE    3 CAK  CAH  H5
CONECT      CAH    3 CAD  CAE  SAC
CONECT      SAC    2 CAH  H6
CONECT      H1     1 CAD
CONECT      H2     1 OAB
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAE
CONECT      H6     1 SAC
END   
HET    DQL             18
HETNAM     DQL 2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol
FORMUL      DQL    C7 H6 N2 O1 S2

RESIDUE   DQM     54
CONECT      OAX    1 CAJ
CONECT      CAJ    3 OAX  OAD  CAX
CONECT      OAD    2 CAJ  H1
CONECT      CAX    4 CAJ  CAT  CAY  H2
CONECT      CAT    4 CAX  CAA  OAI  H3
CONECT      CAA    4 CAT  H4   H5   H6
CONECT      OAI    2 CAT  H7
CONECT      CAY    4 CAX  CAU  NAN  H8
CONECT      CAU    4 CAY  CAB  CAZ  H9
CONECT      CAB    4 CAU  H10  H11  H12
CONECT      NAN    2 CAY  CAS
CONECT      CAS    3 NAN  CAR  CAZ
CONECT      CAR    3 CAS  OAE  OAH
CONECT      OAE    2 CAR  H13
CONECT      OAH    1 CAR
CONECT      CAZ    4 CAU  CAS  SAQ  H14
CONECT      SAQ    2 CAZ  CAW
CONECT      CAW    4 SAQ  CAM  CAK  H15
CONECT      CAM    4 CAW  NAO  H16  H17
CONECT      NAO    3 CAM  CAV  H18
CONECT      CAV    4 NAO  CAK  CAL  H20
CONECT      CAK    4 CAW  CAV  H21  H22
CONECT      CAL    4 CAV  NAP  H23  H24
CONECT      NAP    3 CAL  SBA  H25
CONECT      SBA    4 NAP  OAF  OAG  NAC
CONECT      OAF    1 SBA
CONECT      OAG    1 SBA
CONECT      NAC    3 SBA  H26  H27
CONECT      H1     1 OAD
CONECT      H2     1 CAX
CONECT      H3     1 CAT
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 OAI
CONECT      H8     1 CAY
CONECT      H9     1 CAU
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 OAE
CONECT      H14    1 CAZ
CONECT      H15    1 CAW
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 NAO
CONECT      H20    1 CAV
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 NAP
CONECT      H26    1 NAC
CONECT      H27    1 NAC
END   
HET    DQM             54
HETSYN     DQM Hydrolyzed Doripenem
HETNAM     DQM (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-
HETNAM   2 DQM 1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5
HETNAM   3 DQM -[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-d
HETNAM   4 DQM ihydro-2~{H}-pyrrole-5-carboxylic acid
FORMUL      DQM    C15 H26 N4 O7 S2

RESIDUE   DQN     24
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C1   C5   C6M
CONECT      C6M    4 C6  H6M1 H6M2 H6M3
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    DQN             24
HETNAM     DQN DUROQUINONE
FORMUL      DQN    C10 H12 O2

RESIDUE   DQO     53
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N11
CONECT      N9     3 C4   C40  C44
CONECT      C10    3 C2   C20  C24
CONECT      N11    3 C6   C12  C19
CONECT      C12    3 N11  N13  O18
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C1   N13 H141 H142
CONECT      O18    1 C12
CONECT      C19    3 N11  C28  C32
CONECT      C20    3 C10  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F37
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C10  C23  F36
CONECT      C28    3 C19  C29 CL39
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C19  C31 CL38
CONECT      F36    1 C24
CONECT      F37    1 C22
CONECT     CL38    1 C32
CONECT     CL39    1 C28
CONECT      C40    4 N9   C41 H401 H402
CONECT      C41    4 C40  N42 H411 H412
CONECT      N42    3 C41  C43 H421
CONECT      C43    4 N42  C44 H431 H432
CONECT      C44    4 N9   C43 H441 H442
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
END   
HET    DQO             53
HETNAM     DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZ
HETNAM   2 DQO IN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE
FORMUL      DQO    C24 H20 Cl2 F2 N4 O1

RESIDUE   DQP     36
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   BR5
CONECT      C3     3 C1   C5   BR4
CONECT      C4     3 C2   C6   BR7
CONECT      C5     3 C3   C6   BR6
CONECT      C6     3 C4   C5   BR3
CONECT      C7     4 C1   N8   H1   H2
CONECT      N8     3 C7   C9   H3
CONECT      C9     3 N8   C10  O16
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  O17
CONECT      C12    3 C10  C14  H4
CONECT      C13    3 C11  C15  H5
CONECT      C14    3 C12  C15  H6
CONECT      C15    3 C13  C14  CL2
CONECT      O16    1 C9
CONECT      O17    2 C11  C18
CONECT      C18    4 O17  C19  H7   H8
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H9
CONECT      CL2    1 C15
CONECT      BR3    1 C6
CONECT      BR4    1 C3
CONECT      BR5    1 C2
CONECT      BR6    1 C5
CONECT      BR7    1 C4
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 N8
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 O21
END   
HET    DQP             36
HETNAM     DQP {5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic
HETNAM   2 DQP  acid
FORMUL      DQP    C16 H9 Br5 Cl1 N1 O4

RESIDUE   DQQ     24
CONECT      N1     3 C1   C4   HN1
CONECT      C1     4 N1   C2   C5   H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 N1   C3   C6   H4
CONECT      C5     4 C1   O3   H51  H52
CONECT      C6     4 C4   O4   H61  H62
CONECT      O1     2 C2   HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     2 C6   HO4
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DQQ             24
HETNAM     DQQ 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL
FORMUL      DQQ    C6 H13 N1 O4

RESIDUE   DQR     66
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H7
CONECT      C3     4 C2   C4   O3   H8
CONECT      C4     4 C3   C5   O4   H9
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61A  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C10    4 C20  O10 H101 H102
CONECT      C20    4 C10  C30  O1   O20
CONECT      C30    4 C20  C40  O30  H30
CONECT      C40    4 C30  C50  O40  H40
CONECT      C50    4 C40  C60  O20  H50
CONECT      C60    4 C50  O60 H601 H602
CONECT      O10    2 C10  C21
CONECT      O1     2 C1   C20
CONECT      O30    2 C30  H3
CONECT      O40    2 C40  H2
CONECT      O20    2 C20  C50
CONECT      O60    2 C60  H60
CONECT      C11    4 C21  O11 H111 H112
CONECT      C21    4 O10  C11  C31  O21
CONECT      C31    4 C21  C41  O31  H31
CONECT      C41    4 C31  C51  O41  H41
CONECT      C51    4 C41  C61  O21  H51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O11    2 C11  H11
CONECT      O31    2 C31  H6
CONECT      O41    2 C41  H4
CONECT      O21    2 C21  C51
CONECT      O61    2 C61  H61
CONECT      H1     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H5     1 C5
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H30    1 C30
CONECT      H40    1 C40
CONECT      H50    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H3     1 O30
CONECT      H2     1 O40
CONECT      H60    1 O60
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H11    1 O11
CONECT      H6     1 O31
CONECT      H4     1 O41
CONECT      H61    1 O61
END   
HET    DQR             66
HETSYN     DQR 1-KESTOSE
HETNAM     DQR beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl al
HETNAM   2 DQR pha-D-glucopyranoside
FORMUL      DQR    C18 H32 O16

RESIDUE   DQS     44
CONECT      C10    3 C07  N11  H1
CONECT      N12    3 C13  C06  N11
CONECT      C13    3 N12  C03  O14
CONECT      C15    3 C04  C16  C23
CONECT      C20    4 C18  H2   H3   H4
CONECT      C21    4 C18  H5   H6   H7
CONECT      C24    4 C02  H8   H9   H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C02    4 C24  C01  C03  H14
CONECT      C03    3 C13  C02  C04
CONECT      C04    3 C15  C03  N05
CONECT      C06    3 N12  C07  N05
CONECT      C07    3 C10  C06  C08
CONECT      C08    2 C07  N09
CONECT      C16    3 C15  N17  H16
CONECT      C18    4 C20  C21  C19  N17
CONECT      C19    4 C18  H17  H18  H19
CONECT      C23    3 C15  N22  H20
CONECT      N05    3 C04  C06  H15
CONECT      N09    1 C08
CONECT      N11    2 C10  N12
CONECT      N17    3 C16  C18  N22
CONECT      N22    2 C23  N17
CONECT      O14    1 C13
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H15    1 N05
END   
HET    DQS             44
HETSYN     DQS 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,
HETSYN   2 DQS 7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
HETNAM     DQS 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-
HETNAM   2 DQS 4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
FORMUL      DQS    C17 H20 N6 O1

RESIDUE   DQT     58
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CME
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   CA1
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3   CB1  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CA1    3 O2   OA1  CA2
CONECT      OA1    1 CA1
CONECT      CA2    3 CA1  CA3  CA7
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  CA8
CONECT      CA6    3 CA5  CA7  HA6
CONECT      CA7    3 CA2  CA6  HA7
CONECT      CA8    4 CA5  HA8 HA8A HA8B
CONECT      CB1    3 N3   OB1  CB2
CONECT      OB1    1 CB1
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  CB8
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT      CB8    4 CB5  HB8 HB8A HB8B
CONECT      CME    4 O1   HME HMEA HMEB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HA8    1 CA8
CONECT     HA8A    1 CA8
CONECT     HA8B    1 CA8
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
CONECT      HB8    1 CB8
CONECT     HB8A    1 CB8
CONECT     HB8B    1 CB8
CONECT      HME    1 CME
CONECT     HMEA    1 CME
CONECT     HMEB    1 CME
END   
HET    DQT             58
HETSYN     DQT methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-
HETSYN   2 DQT talopyranoside
HETNAM     DQT methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoy
HETNAM   2 DQT l)amino]-beta-D-talopyranoside
FORMUL      DQT    C23 H27 N1 O7

RESIDUE   DQU     21
CONECT      C6     3 N4   C1   C5
CONECT      N4     3 C6  HN41 HN42
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   O1   C4
CONECT      O1     2 C7   HO1
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      H5     1 C5
END   
HET    DQU             21
HETSYN     DQU 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE
HETNAM     DQU 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE
FORMUL      DQU    C8 H8 N4 O1

RESIDUE   DQV     72
CONECT      O3     1 P
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      O4     2 P    H2
CONECT      C6     3 C5   C1   H3
CONECT      N1     3 C12  C15  C19
CONECT      C7     4 C5   O1   C21  H4
CONECT      C8     4 C9   O1   C20  H5
CONECT      N2     2 C15  C16
CONECT      C9     4 C8   O2   H6   H7
CONECT      O5     2 P1   P
CONECT      C10    4 C11  O8   H8   H9
CONECT      O6     2 P1   H10
CONECT      C11    4 C10  C14  O9   H11
CONECT      C12    4 N1   C13  O9   H12
CONECT      N3     3 C17  H13  H14
CONECT      C13    4 C12  C14  O10  H15
CONECT      O7     1 P1
CONECT      C14    4 C11  C13  O11  H16
CONECT      O8     2 C10  P1
CONECT      C15    3 N1   N2   H17
CONECT      N4     2 C18  C17
CONECT      P1     4 O5   O6   O7   O8
CONECT      O11    2 C14  H18
CONECT      O10    2 C13  H19
CONECT      C19    3 N1   N5   C16
CONECT      N5     2 C19  C18
CONECT      C18    3 N4   N5   H20
CONECT      C17    3 N3   N4   C16
CONECT      C16    3 N2   C19  C17
CONECT      O9     2 C11  C12
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 C9   P
CONECT      O1     2 C7   C8
CONECT      C20    4 C8   O12  C21  H21
CONECT      O12    2 C20  H22
CONECT      C21    4 C7   C20  O13  H23
CONECT      O13    2 C21  H24
CONECT      C3     3 C4   C2   H25
CONECT      C2     3 C3   C1   H26
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    H27  H28
CONECT      H1     1 C4
xxCONECT      H2     1 O4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
xxCONECT      H10    1 O6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N3
CONECT      H14    1 N3
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 O11
CONECT      H19    1 O10
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 O12
CONECT      H23    1 C21
CONECT      H24    1 O13
CONECT      H25    1 C3
CONECT      H26    1 C2
CONECT      H27    1 N
CONECT      H28    1 N
END   
HET    DQV             72
HETNAM     DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 DQV etrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoy
HETNAM   3 DQV lphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihyd
HETNAM   4 DQV rogen diphosphate (non-preferred name)
FORMUL      DQV    C22 H28 N6 O14 P2

RESIDUE   DQW     23
CONECT      CAD    4 CAB  HAG  HAE  HAF
CONECT      CAB    4 CAD  OAA  CAC  HAB
CONECT      OAA    2 CAB  HAA
CONECT      CAC    4 CAB  OAE  HAC  HAD
CONECT      OAE    2 CAC  CAF
CONECT      CAF    4 OAE  CAG  HAI  HAH
CONECT      CAG    4 CAF  CAI  OAH  HAJ
CONECT      CAI    4 CAG  HAL  HAM  HAK
CONECT      OAH    2 CAG  HAN
CONECT      HAG    1 CAD
CONECT      HAE    1 CAD
CONECT      HAF    1 CAD
CONECT      HAB    1 CAB
CONECT      HAA    1 OAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAC
CONECT      HAI    1 CAF
CONECT      HAH    1 CAF
CONECT      HAJ    1 CAG
CONECT      HAL    1 CAI
CONECT      HAM    1 CAI
CONECT      HAK    1 CAI
CONECT      HAN    1 OAH
END   
HET    DQW             23
HETNAM     DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol
FORMUL      DQW    C6 H14 O3

RESIDUE   DQX     64
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C8
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   F47
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C2   C7   H8
CONECT      C10    3 C7   C11  C22
CONECT      C11    3 C10  N12  C17
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C24
CONECT      C14    3 C13  N16  H14
CONECT      N16    2 C14  C17
CONECT      C17    3 C11  N16  C18
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C22  H20
CONECT      C22    3 C10  C20  H22
CONECT      C24    3 C13  C25  C29
CONECT      C25    3 C24  N27  H25
CONECT      N27    3 C25  N28  C31
CONECT      N28    2 N27  C29
CONECT      C29    3 C24  N28  H29
CONECT      C31    4 N27  C33  C44  H31
CONECT      C33    4 C31  C36  H33 H33A
CONECT      C36    4 C33  N39  H36 H36A
CONECT      N39    3 C36  C41 HN39
CONECT      C41    4 N39  C44  H41 H41A
CONECT      C44    4 C31  C41  H44 H44A
CONECT      F47    1 C4
CONECT      C48    4 C3   N51  H48 H48A
CONECT      N51    3 C48  C52  C62
CONECT      C52    4 N51  C55  H52 H52A
CONECT      C55    4 C52  O58  H55 H55A
CONECT      O58    2 C55  C59
CONECT      C59    4 O58  C62  H59 H59A
CONECT      C62    4 N51  C59  H62 H62A
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HN39    1 N39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H62    1 C62
CONECT     H62A    1 C62
END   
HET    DQX             64
HETNAM     DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-pi
HETNAM   2 DQX peridin-4-yl-1H-pyrazol-4-yl)quinoxaline
FORMUL      DQX    C27 H28 F2 N6 O1

RESIDUE   DQY     20
CONECT      S      4 C3   CM1  CM2  HS
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C1   HO2
CONECT      C3     4 S    C2   H3   H3A
CONECT      CM1    4 S    HM1 HM1A HM1B
CONECT      CM2    4 S    HM2 HM2A HM2B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HS     1 S
END   
HET    DQY             20
HETNAM     DQY 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
FORMUL      DQY    C5 H12 O2 S1

RESIDUE   DQZ     21
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C
CONECT      C6     4 C5   C7   H4   H7
CONECT      C7     4 C6   C8   H5   H8
CONECT      C8     3 C7   O    O1
CONECT      BR     1 C2
CONECT      C2     3 BR   C1   C3
CONECT      C1     3 C2   C    H1
CONECT      C3     3 C4   C2   H2
CONECT      C      3 C5   C1   H
CONECT      O      1 C8
CONECT      O1     2 C8   H6
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H7     1 C6
CONECT      H5     1 C7
CONECT      H8     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H      1 C
CONECT      H6     1 O1
END   
HET    DQZ             21
HETNAM     DQZ 3-(4-bromophenyl)propanoic acid
FORMUL      DQZ    C9 H9 Br1 O2

RESIDUE   DR0     33
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  NAD HAE1 HAE2
CONECT      NAD    4 CAE  CAC  CAK  CAB
CONECT      CAC    4 NAD HAC1 HAC2 HAC3
CONECT      CAK    4 NAD HAK1 HAK2 HAK3
CONECT      CAB    4 NAD  OAA HAB1 HAB2
CONECT      OAA    2 CAB  HAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HAA    1 OAA
END   
HET    DR0             33
HETNAM     DR0 N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM
FORMUL      DR0    C9 H22 N1 O1 1+

RESIDUE   DR1     30
CONECT      C1     3 C2   C17  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   N8   C15
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C7   C14  N16
CONECT      N16    3 C15  C17  C18
CONECT      C17    3 C1   C5   N16
CONECT      C18    4 N16 H181 H182 H183
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    DR1             30
HETSYN     DR1 CRYPTOLEPINE
HETNAM     DR1 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE
FORMUL      DR1    C16 H12 N2

RESIDUE   DR2     71
CONECT      CBI    4 CBS  OAH  OBA  HBI
CONECT      CBS    4 CBI  CBV  NAX  HBS
CONECT      CBV    4 CBS  CBU  OAZ  HBV
CONECT      CBU    4 CBV  CBK  O1'  HBU
CONECT      CBK    4 CBU  CAV  OBA  HBK
CONECT      CAV    4 CBK  OAG HAV1 HAV2
CONECT      CBF    3 CAB  NAX  OAD
CONECT      CAB    4 CBF HAB1 HAB2 HAB3
CONECT      NAX    3 CBS  CBF  HAX
CONECT      OAH    2 CBI  HAH
CONECT      OAZ    2 CBV  HAZ
CONECT      O1'    2 CBU  C1'
CONECT      OBA    2 CBI  CBK
CONECT      OAG    2 CAV  HAG
CONECT      OAD    1 CBF
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2'  CBQ
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C4'  H1
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      CBQ    4 O2'  CBO  OBB  HBQ
CONECT      CBO    4 CBQ  CBN  OAL  HBO
CONECT      CBN    4 CBO  CBL  OAK  HBN
CONECT      CBL    4 CBN  CBH  OAI  HBL
CONECT      CBH    4 CBL  CAC  OBB  HBH
CONECT      CAC    4 CBH HAC1 HAC2 HAC3
CONECT      OAL    2 CBO  HAL
CONECT      OAK    2 CBN  HAK
CONECT      OAI    2 CBL  HAI
CONECT      OBB    2 CBQ  CBH
CONECT      HBI    1 CBI
CONECT      HBS    1 CBS
CONECT      HBV    1 CBV
CONECT      HBU    1 CBU
CONECT      HBK    1 CBK
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAX    1 NAX
CONECT      HAH    1 OAH
CONECT      HAZ    1 OAZ
CONECT      HAG    1 OAG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2     1 O3'
CONECT      H1     1 O4'
CONECT      H6'    1 O6'
CONECT      HBQ    1 CBQ
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT      HBL    1 CBL
CONECT      HBH    1 CBH
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAL    1 OAL
CONECT      HAK    1 OAK
CONECT      HAI    1 OAI
END   
HET    DR2             71
HETSYN     DR2 H TYPE II TRISACCHARIDE
HETNAM     DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANO
HETNAM   2 DR2 SYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE
FORMUL      DR2    C20 H35 N1 O15

RESIDUE   DR3     71
CONECT      CBI    4 CBS  OAH  OBA  HBI
CONECT      CBS    4 CBI  CBV  NAX  HBS
CONECT      CBV    4 CBS  CBU  O1'  HBV
CONECT      CBU    4 CBV  CBK  OAE  HBU
CONECT      CBK    4 CBU  CAV  OBA  HBK
CONECT      CAV    4 CBK  OAG HAV1 HAV2
CONECT      CBF    3 CAB  NAX  OAD
CONECT      CAB    4 CBF HAB1 HAB2 HAB3
CONECT      NAX    3 CBS  CBF  HAX
CONECT      OAH    2 CBI  HAH
CONECT      O1'    2 CBV  C1'
CONECT      OAE    2 CBU  HAE
CONECT      OBA    2 CBI  CBK
CONECT      OAG    2 CAV  HAG
CONECT      OAD    1 CBF
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2'  CBQ
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C4'  H1
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      CBQ    4 O2'  CBO  OBB  HBQ
CONECT      CBO    4 CBQ  CBN  OAL  HBO
CONECT      CBN    4 CBO  CBL  OAK  HBN
CONECT      CBL    4 CBN  CBH  OAI  HBL
CONECT      CBH    4 CBL  CAC  OBB  HBH
CONECT      CAC    4 CBH HAC1 HAC2 HAC3
CONECT      OAL    2 CBO  HAL
CONECT      OAK    2 CBN  HAK
CONECT      OAI    2 CBL  HAI
CONECT      OBB    2 CBQ  CBH
CONECT      HBI    1 CBI
CONECT      HBS    1 CBS
CONECT      HBV    1 CBV
CONECT      HBU    1 CBU
CONECT      HBK    1 CBK
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAX    1 NAX
CONECT      HAH    1 OAH
CONECT      HAE    1 OAE
CONECT      HAG    1 OAG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2     1 O3'
CONECT      H1     1 O4'
CONECT      H6'    1 O6'
CONECT      HBQ    1 CBQ
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT      HBL    1 CBL
CONECT      HBH    1 CBH
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAL    1 OAL
CONECT      HAK    1 OAK
CONECT      HAI    1 OAI
END   
HET    DR3             71
HETSYN     DR3 H TYPE I TRISACCHARIDE
HETNAM     DR3 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactop
HETNAM   2 DR3 yranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyr
HETNAM   3 DR3 anose
FORMUL      DR3    C20 H35 N1 O15

RESIDUE   DR4     54
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      OAP    2 CAA  CAS
CONECT      CAS    3 OAP  OAB  CAO
CONECT      OAB    1 CAS
CONECT      CAO    4 CAS  CAL HAO1 HAO2
CONECT      CAL    4 CAO  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAM HAK1 HAK2
CONECT      CAM    4 CAK  O1  HAM1 HAM2
CONECT      O1     2 CAM  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DR4             54
HETSYN     DR4 GALACTOSE GREASE
HETNAM     DR4 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE
FORMUL      DR4    C16 H30 O8

RESIDUE   DR5     48
CONECT      CAV    4 CAR  OAK  OAM  HAV
CONECT      CAR    4 CAV  CAS  OAG  HAR
CONECT      CAS    4 CAR  CAX  OAH  HAS
CONECT      CAX    4 CAS  CAU  O1   HAX
CONECT      CAU    4 CAX  CAJ  OAM  HAU
CONECT      CAJ    4 CAU  OAC HAJ1 HAJ2
CONECT      CAA    4 OAK HAA1 HAA2 HAA3
CONECT      OAK    2 CAV  CAA
CONECT      OAG    2 CAR  HAG
CONECT      OAH    2 CAS  HAH
CONECT      O1     2 CAX  C1
CONECT      OAM    2 CAV  CAU
CONECT      OAC    2 CAJ  HAC
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAX    1 CAX
CONECT      HAU    1 CAU
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 OAG
CONECT      HAH    1 OAH
CONECT      HAC    1 OAC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    DR5             48
HETSYN     DR5 BETA-METHYLLACTOSIDE
HETNAM     DR5 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE
FORMUL      DR5    C13 H24 O11

RESIDUE   DR6    247
CONECT      CAA    4 CAT  HA1  HA2  HA3
CONECT      CAT    4 CAA  CAS  CAZ  CAU
CONECT      CAS    4 CAT  H1S  H2S H3SA
CONECT      CAZ    4 CAT H1ZA H2ZA  H3Z
CONECT      CAU    4 CAT  CAV H1UA H2UA
CONECT      CAV    4 CAU  CAB  CBA  CAW
CONECT      CAB    4 CAV  H1B  H2B  H3B
CONECT      CBA    4 CAV  HB1  HB2  HB3
CONECT      CAW    3 CAV  CAX  CAC
CONECT      CAX    3 CAW  CAY H1XA
CONECT      CAY    3 CAX  CAE  H1Y
CONECT      CAC    3 CAW  CAD  H1C
CONECT      CAD    3 CAC  CAE  H1D
CONECT      CAE    3 CAY  CAD  OAF
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  CAH  H1G  H2G
CONECT      CAH    4 CAG  OAI  H1   H2
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    4 OAI  CAK  H1J  H2J
CONECT      CAK    4 CAJ  OAL  HK  H2KA
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H1M  H2M
CONECT      CAN    4 CAM  OAO H1NA H2NA
CONECT      OAO    2 CAN  CAP
CONECT      CAP    4 OAO  CAQ  H1P  H2P
CONECT      CAQ    4 CAP  OAR H1QA H2QA
CONECT      OAR    2 CAQ  CA1
CONECT      CA1    4 OAR  CA2  H11  H12
CONECT      CA2    4 CA1  OA3  H21  H22
CONECT      OA3    2 CA2  CA4
CONECT      CA4    4 OA3  CA5  H14  H24
CONECT      CA5    4 CA4  OA6  H15  H25
CONECT      OA6    2 CA5  CA7
CONECT      CA7    4 OA6  CA8  H17  H27
CONECT      CA8    4 CA7  OBA  H18  H28
CONECT      OBA    2 CA8  CBB
CONECT      CBB    4 OBA  CBC  HAB  HBB
CONECT      CBC    4 CBB  OBD  HAC  HBC
CONECT      OBD    2 CBC  CBE
CONECT      CBE    4 OBD  CBF  H1E  H2E
CONECT      CBF    4 CBE  OBG  H1F  H2F
CONECT      OBG    2 CBF  CBH
CONECT      CBH    4 OBG  CBI  H1H  H2H
CONECT      CBI    4 CBH  OBJ  H1I  H2I
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  CBL  H1K  H2K
CONECT      CBL    4 CBK  OBM  H1L  H2L
CONECT      OBM    2 CBL  CBN
CONECT      CBN    4 OBM  CBO  H1N  H2N
CONECT      CBO    4 CBN  OBP  H1O  H2O
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    4 OBP  CBR  H1Q  H2Q
CONECT      CBR    4 CBQ  OBS  H1R  H2R
CONECT      OBS    2 CBR  CBT
CONECT      CBT    4 OBS  CBU  H1T  H2T
CONECT      CBU    4 CBT  OBV  H1U  H2U
CONECT      OBV    2 CBU  CBW
CONECT      CBW    4 OBV  CBX  H1W  H2W
CONECT      CBX    4 CBW  OBY  H1X  H2X
CONECT      OBY    2 CBX  CBZ
CONECT      CBZ    4 OBY  CCA  H1Z  H2Z
CONECT      CCA    4 CBZ  OCB  H4A  H5A
CONECT      OCB    2 CCA  CCC
CONECT      CCC    4 OCB  CCD  HC4  HC5
CONECT      CCD    4 CCC  OCE  H4D  H5D
CONECT      OCE    2 CCD  CCF
CONECT      CCF    4 OCE  CCG  H3F  H4F
CONECT      CCG    4 CCF  OCH  H3G  H4G
CONECT      OCH    2 CCG  CCI
CONECT      CCI    4 OCH  CCJ  H3I  H4I
CONECT      CCJ    4 CCI  OCK  H3J  H4J
CONECT      OCK    2 CCJ  CCL
CONECT      CCL    4 OCK  CCM  H3L  H4L
CONECT      CCM    4 CCL  OCN  H3M  H4M
CONECT      OCN    2 CCM  CCO
CONECT      CCO    4 OCN  CCP  H3O  H4O
CONECT      CCP    4 CCO  OCQ  H3P  H4P
CONECT      OCQ    2 CCP  CCR
CONECT      CCR    4 OCQ  CCS  H3R  H4R
CONECT      CCS    4 CCR  OCT  H3S  H4S
CONECT      OCT    2 CCS  CCU
CONECT      CCU    4 OCT  CCV  H3U  H4U
CONECT      CCV    4 CCU  OCW  H3V  H4V
CONECT      OCW    2 CCV  CCX
CONECT      CCX    4 OCW  CCY  H3X  H3Y
CONECT      CCY    4 CCX  OCZ HCY1 HCY2
CONECT      OCZ    2 CCY  CDA
CONECT      CDA    4 OCZ  CDB  H6A  H6B
CONECT      CDB    4 CDA  ODC HDA1 HDA2
CONECT      ODC    2 CDB  CDD
CONECT      CDD    4 ODC  CDE HDB1 HDB2
CONECT      CDE    4 CDD  ODF HDC1 HDC2
CONECT      ODF    2 CDE  CDG
CONECT      CDG    4 ODF  CDH HDD1 HDD2
CONECT      CDH    4 CDG  ODI HZH1 HZH2
CONECT      ODI    2 CDH  CDJ
CONECT      CDJ    4 ODI  CDK HDE1 HDE2
CONECT      CDK    4 CDJ  ODL HDF1 HDF2
CONECT      ODL    2 CDK  CDM
CONECT      CDM    4 ODL  CDN HDG1 HDG2
CONECT      CDN    4 CDM  ODO HDH1 HDH2
CONECT      ODO    2 CDN  CDP
CONECT      CDP    4 ODO  CDQ HDI1 HDI2
CONECT      CDQ    4 CDP  ODR HDJ1 HDJ2
CONECT      ODR    2 CDQ HDK1
CONECT      HA1    1 CAA
CONECT      HA2    1 CAA
CONECT      HA3    1 CAA
CONECT      H1S    1 CAS
CONECT      H2S    1 CAS
CONECT     H3SA    1 CAS
CONECT     H1ZA    1 CAZ
CONECT     H2ZA    1 CAZ
CONECT      H3Z    1 CAZ
CONECT     H1UA    1 CAU
CONECT     H2UA    1 CAU
CONECT      H1B    1 CAB
CONECT      H2B    1 CAB
CONECT      H3B    1 CAB
CONECT      HB1    1 CBA
CONECT      HB2    1 CBA
CONECT      HB3    1 CBA
CONECT     H1XA    1 CAX
CONECT      H1Y    1 CAY
CONECT      H1C    1 CAC
CONECT      H1D    1 CAD
CONECT      H1G    1 CAG
CONECT      H2G    1 CAG
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H1J    1 CAJ
CONECT      H2J    1 CAJ
CONECT      HK     1 CAK
CONECT     H2KA    1 CAK
CONECT      H1M    1 CAM
CONECT      H2M    1 CAM
CONECT     H1NA    1 CAN
CONECT     H2NA    1 CAN
CONECT      H1P    1 CAP
CONECT      H2P    1 CAP
CONECT     H1QA    1 CAQ
CONECT     H2QA    1 CAQ
CONECT      H11    1 CA1
CONECT      H12    1 CA1
CONECT      H21    1 CA2
CONECT      H22    1 CA2
CONECT      H14    1 CA4
CONECT      H24    1 CA4
CONECT      H15    1 CA5
CONECT      H25    1 CA5
CONECT      H17    1 CA7
CONECT      H27    1 CA7
CONECT      H18    1 CA8
CONECT      H28    1 CA8
CONECT      HAB    1 CBB
CONECT      HBB    1 CBB
CONECT      HAC    1 CBC
CONECT      HBC    1 CBC
CONECT      H1E    1 CBE
CONECT      H2E    1 CBE
CONECT      H1F    1 CBF
CONECT      H2F    1 CBF
CONECT      H1H    1 CBH
CONECT      H2H    1 CBH
CONECT      H1I    1 CBI
CONECT      H2I    1 CBI
CONECT      H1K    1 CBK
CONECT      H2K    1 CBK
CONECT      H1L    1 CBL
CONECT      H2L    1 CBL
CONECT      H1N    1 CBN
CONECT      H2N    1 CBN
CONECT      H1O    1 CBO
CONECT      H2O    1 CBO
CONECT      H1Q    1 CBQ
CONECT      H2Q    1 CBQ
CONECT      H1R    1 CBR
CONECT      H2R    1 CBR
CONECT      H1T    1 CBT
CONECT      H2T    1 CBT
CONECT      H1U    1 CBU
CONECT      H2U    1 CBU
CONECT      H1W    1 CBW
CONECT      H2W    1 CBW
CONECT      H1X    1 CBX
CONECT      H2X    1 CBX
CONECT      H1Z    1 CBZ
CONECT      H2Z    1 CBZ
CONECT      H4A    1 CCA
CONECT      H5A    1 CCA
CONECT      HC4    1 CCC
CONECT      HC5    1 CCC
CONECT      H4D    1 CCD
CONECT      H5D    1 CCD
CONECT      H3F    1 CCF
CONECT      H4F    1 CCF
CONECT      H3G    1 CCG
CONECT      H4G    1 CCG
CONECT      H3I    1 CCI
CONECT      H4I    1 CCI
CONECT      H3J    1 CCJ
CONECT      H4J    1 CCJ
CONECT      H3L    1 CCL
CONECT      H4L    1 CCL
CONECT      H3M    1 CCM
CONECT      H4M    1 CCM
CONECT      H3O    1 CCO
CONECT      H4O    1 CCO
CONECT      H3P    1 CCP
CONECT      H4P    1 CCP
CONECT      H3R    1 CCR
CONECT      H4R    1 CCR
CONECT      H3S    1 CCS
CONECT      H4S    1 CCS
CONECT      H3U    1 CCU
CONECT      H4U    1 CCU
CONECT      H3V    1 CCV
CONECT      H4V    1 CCV
CONECT      H3X    1 CCX
CONECT      H3Y    1 CCX
CONECT     HCY1    1 CCY
CONECT     HCY2    1 CCY
CONECT      H6A    1 CDA
CONECT      H6B    1 CDA
CONECT     HDA1    1 CDB
CONECT     HDA2    1 CDB
CONECT     HDB1    1 CDD
CONECT     HDB2    1 CDD
CONECT     HDC1    1 CDE
CONECT     HDC2    1 CDE
CONECT     HDD1    1 CDG
CONECT     HDD2    1 CDG
CONECT     HZH1    1 CDH
CONECT     HZH2    1 CDH
CONECT     HDE1    1 CDJ
CONECT     HDE2    1 CDJ
CONECT     HDF1    1 CDK
CONECT     HDF2    1 CDK
CONECT     HDG1    1 CDM
CONECT     HDG2    1 CDM
CONECT     HDH1    1 CDN
CONECT     HDH2    1 CDN
CONECT     HDI1    1 CDP
CONECT     HDI2    1 CDP
CONECT     HDJ1    1 CDQ
CONECT     HDJ2    1 CDQ
CONECT     HDK1    1 ODR
END   
HET    DR6            247
HETSYN     DR6 OCTYLPHENOXYPOLYETHOXYETHANOL; ALKYLPHENOL-HYDROXYPOLYO
HETSYN   2 DR6 XYETHEYLENE; TRITON X-305; ANAPOE-305
HETNAM     DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDR
HETNAM   2 DR6 OXY-POLY(OXY-1,2-ETHANEDIYL)
FORMUL      DR6    C74 H142 O31

RESIDUE   DR7    103
CONECT      CAA    4 OBI HAA1 HAA2 HAA3
CONECT      OBI    2 CAA  CBK
CONECT      CBK    3 OBI  OAI  N
CONECT      OAI    1 CBK
CONECT      N      3 CBK  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAE  CG2  CG1
CONECT      CAE    4 CB  HAE1 HAE2 HAE3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    CBT  HBG
CONECT      CBT    4 NBG  CBA  CBS  HBT
CONECT      CBA    4 CBT  CBO HBA1 HBA2
CONECT      CBO    3 CBA  CAT  CAU
CONECT      CAT    3 CBO  CAP  HAT
CONECT      CAP    3 CAT  CAN  HAP
CONECT      CAN    3 CAP  CAQ  HAN
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 CBO  CAQ  HAU
CONECT      CBS    4 CBT  OAM  CBC  HBS
CONECT      OAM    2 CBS  HAM
CONECT      CBC    4 CBS  NBW HBC1 HBC2
CONECT      NBW    3 CBC  NBH  CBB
CONECT      NBH    3 NBW  CBN  HBH
CONECT      CBN    3 NBH  OAL  CBV
CONECT      OAL    1 CBN
CONECT      CBV    4 CBN  CBY  NBF  HBV
CONECT      CBY    4 CBV  CAH  CAF  CAG
CONECT      CAH    4 CBY HAH1 HAH2 HAH3
CONECT      CAF    4 CBY HAF1 HAF2 HAF3
CONECT      CAG    4 CBY HAG1 HAG2 HAG3
CONECT      NBF    3 CBV  CBL  HBF
CONECT      CBL    3 NBF  OAJ  OBJ
CONECT      OAJ    1 CBL
CONECT      OBJ    2 CBL  CAB
CONECT      CAB    4 OBJ HAB1 HAB2 HAB3
CONECT      CBB    4 NBW  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAW  CAX
CONECT      CAW    3 CBP  CAY  HAW
CONECT      CAY    3 CAW  CBQ  HAY
CONECT      CAX    3 CBP  CAZ  HAX
CONECT      CAZ    3 CAX  CBQ  HAZ
CONECT      CBQ    3 CAY  CAZ  CBR
CONECT      CBR    3 CBQ  CAV  NBD
CONECT      CAV    3 CBR  CAR  HAV
CONECT      CAR    3 CAV  CAO  HAR
CONECT      CAO    3 CAR  CAS  HAO
CONECT      CAS    3 CAO  NBD  HAS
CONECT      NBD    2 CBR  CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HBG    1 NBG
CONECT      HBT    1 CBT
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT      HBS    1 CBS
CONECT      HAM    1 OAM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBH    1 NBH
CONECT      HBV    1 CBV
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HBF    1 NBF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
END   
HET    DR7            103
HETSYN     DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TER
HETSYN   2 DR7 T-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL
HETSYN   3 DR7 )-13-OXA-3,7,8,11-TETRAAZATET RADEC-1-YL]CARBAMATE
HETNAM     DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,
HETNAM   2 DR7 11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]MET
HETNAM   3 DR7 HYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHY
HETNAM   4 DR7 L ESTER
FORMUL      DR7    C38 H52 N6 O7

RESIDUE   DR8     23
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAI    2 CAJ  CAH
CONECT      CAH    2 CAI  CAG
CONECT      CAG    2 CAH  CAF
CONECT      CAF    2 CAG  CAE
CONECT      CAE    2 CAF  CAD
CONECT      CAD    2 CAE  NAC
CONECT      NAC    4 CAD  CAK  CAA  CAB
CONECT      CAK    4 NAC HAK1 HAK2 HAK3
CONECT      CAA    4 NAC HAA1 HAA2 HAA3
CONECT      CAB    4 NAC HAB1 HAB2 HAB3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    DR8             23
HETNAM     DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM
FORMUL      DR8    C10 H12 N1 1+

RESIDUE   DR9    126
CONECT      CBX    4 CBV HBX1 HBX2 HBX3
CONECT      CBV    4 CBX  CBS HBV1 HBV2
CONECT      CBS    4 CBV  CBH HBS1 HBS2
CONECT      CBH    4 CBS  CAQ HBH1 HBH2
CONECT      CAQ    4 CBH  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    3 CAE  OAA  OAC
CONECT      OAA    1 CAD
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CBE HAB1 HAB2
CONECT      CBE    4 CAB  CBK  OBD  HBE
CONECT      CBK    4 CBE  OBL HBK1 HBK2
CONECT      OBL    2 CBK  PBM
CONECT      PBM    4 OBL  OBU  OBF  OBN
CONECT      OBU    1 PBM
CONECT      OBF    2 PBM  HBF
CONECT      OBN    2 PBM  CBO
CONECT      CBO    4 OBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  OBG  CBQ  HBP
CONECT      OBG    2 CBP  HBG
CONECT      CBQ    4 CBP  OBR HBQ1 HBQ2
CONECT      OBR    2 CBQ  HBR
CONECT      OBD    2 CBE  CBC
CONECT      CBC    3 OBD  OBJ  CBB
CONECT      OBJ    1 CBC
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CBI HAR1 HAR2
CONECT      CBI    4 CAR  CBT HBI1 HBI2
CONECT      CBT    4 CBI  CBW HBT1 HBT2
CONECT      CBW    4 CBT  CBY HBW1 HBW2
CONECT      CBY    4 CBW HBY1 HBY2 HBY3
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBX3    1 CBX
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HBE    1 CBE
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
xxCONECT      HBF    1 OBF
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT      HBP    1 CBP
CONECT      HBG    1 OBG
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT      HBR    1 OBR
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBY3    1 CBY
END   
HET    DR9            126
HETSYN     DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETSYN   2 DR9 ORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADE
HETSYN   3 DR9 C-9-ENOATE
HETNAM     DR9 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL 
HETNAM   2 DR9 GLYCEROL
FORMUL      DR9    C40 H75 O10 P1

RESIDUE   DRA    106
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   C3   C16
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C16    3 C4   C15  C5
CONECT      C15    3 C16  C1   C12
CONECT      C1     3 C2   C15  H1
CONECT      C5     3 C16  O5   C17
CONECT      O5     1 C5
CONECT      C17    3 C5   C18  C6
CONECT      C18    3 C17  C12  C11
CONECT      C12    3 C15  C18  O12
CONECT      O12    1 C12
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C20    3 C6   C19  C7
CONECT      C19    3 C20  C11  C10
CONECT      C11    3 C18  C19  H11
CONECT      C10    4 C19  O10  C9   H10
CONECT      O10    2 C10  HO0
CONECT      C9     4 C10  O9   C13  C8
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C20  C8   O7   H7
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C7'  C8'
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      O4'    2 C4'  C31
CONECT      C31    4 O4'  C32  O11  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  O16  C35  H33
CONECT      O16    2 C33 HO16
CONECT      O11    2 C31  C34
CONECT      C34    4 O11  C36  C35  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      C35    4 C33  C34  O13  H35
CONECT      O13    2 C35  C37
CONECT      C37    4 O13  O14  C38  H37
CONECT      O14    2 C37  C39
CONECT      C39    4 O14  C41  C42  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      C38    4 C37  C40 H381 H382
CONECT      C40    4 C38  C42 H401 H402
CONECT      C42    3 C39  C40  O15
CONECT      O15    1 C42
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO0    1 O10
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     HO16    1 O16
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    DRA            106
HETNAM     DRA 11-DEOXY-BETA-RHODOMYCIN
FORMUL      DRA    C40 H51 N1 O14

RESIDUE   DRB    116
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  C20
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C39
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H383 H382 H381
CONECT      C39    4 C22  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C48 H462 H461
CONECT      O47    1 C48
CONECT      C48    3 C46  O47  N49
CONECT      N49    3 C48  C53  H49
CONECT      C50    4 C51  C57  C58  H50
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53  C59  H52
CONECT      C53    4 N49  C52  C54  H53
CONECT      C54    4 C53  C55  C58  H54
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57  C59  H56
CONECT      C57    4 C50  C56 H572 H571
CONECT      C58    4 C50  C54 H582 H581
CONECT      C59    4 C52  C56 H592 H591
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H49    1 N49
CONECT      H50    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT      H56    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
END   
HET    DRB            116
HETNAM     DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C
HETNAM   2 DRB 9-ADAMANTANE RUTHENIUM (II)
FORMUL      DRB    C50 H57 N7 O1 Ru1 2+

RESIDUE   DRC     48
CONECT      O24    2 C21  C23
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 O24  C20 H211 H212
CONECT      C22    4 C23  N19 H221 H222
CONECT      C23    4 O24  C22 H231 H232
CONECT      N19    3 C20  C22  C18
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    4 C18  N16 H171 H172
CONECT      N16    3 C17  C15  H16
CONECT      C15    3 N16  O15  C4
CONECT      O15    1 C15
CONECT      N9     3 C9  HN91 HN92
CONECT      C4     3 C15  C3   C12
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C11  HC1
CONECT      C11    3 C1   C12  C9
CONECT      C12    3 C4   C11  N10
CONECT      C9     3 N9   C11  C13
CONECT      C13    3 C9   C14  C8
CONECT      C14    3 C13  N10  C5
CONECT      N10    2 C12  C14
CONECT      C8     3 C13  C7   HC8
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      C5     3 C14  C6   HC5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HC3    1 C3
CONECT      HC2    1 C2
CONECT      HC1    1 C1
CONECT      HC8    1 C8
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
END   
HET    DRC             48
HETNAM     DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMID
HETNAM   2 DRC E
FORMUL      DRC    C20 H22 N4 O2

RESIDUE   DRD     76
CONECT      CAV    3 CAY  CBA  HAV
CONECT      CAY    3 CAV  CAX  HAY
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAZ  HAW
CONECT      CAZ    3 CAW  CBA  HAZ
CONECT      CBA    3 CAV  CAZ  CBB
CONECT      CBB    3 CBA  OBO  CBC
CONECT      OBO    1 CBB
CONECT      CBC    3 CBB  CBH  CBD
CONECT      CBH    3 CBC  CBE  HBH
CONECT      CBD    3 CBC  CBG  HBD
CONECT      CBG    3 CBD  CBF  HBG
CONECT      CBF    3 CBG  CBK  CBE
CONECT      CBK    3 CBF  CBL  CAE
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM HBN1 HBN2 HBN3
CONECT      CBE    3 CBH  CBF  CBI
CONECT      CBI    3 CBE  CBJ  HBI
CONECT      CBJ    3 CBI  CAE  HBJ
CONECT      CAE    3 CBK  CBJ  OAD
CONECT      OAD    2 CAE  CAC
CONECT      CAC    4 OAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB  NAT HAA1 HAA2
CONECT      NAT    3 CAA  CAU  CAO
CONECT      CAU    3 NAT  CAM  HAU
CONECT      CAM    3 CAU  CAN  HAM
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 NAT  CAN  CAR
CONECT      CAR    3 CAO  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAS  HAP
CONECT      CAS    3 CAN  CAP  OAF
CONECT      OAF    2 CAS  CAG
CONECT      CAG    4 OAF  CAL  CAK  CAH
CONECT      CAL    4 CAG HAL1 HAL2 HAL3
CONECT      CAK    4 CAG HAK1 HAK2 HAK3
CONECT      CAH    3 CAG  OAJ  OAI
CONECT      OAJ    2 CAH  HAJ
CONECT      OAI    1 CAH
CONECT      HAJ    1 OAJ
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAU    1 CAU
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HBJ    1 CBJ
CONECT      HBI    1 CBI
CONECT      HBH    1 CBH
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBN3    1 CBN
CONECT      HAZ    1 CAZ
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAV    1 CAV
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
END   
HET    DRD             76
HETSYN     DRD 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1
HETSYN   2 DRD H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID
HETNAM     DRD 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H
HETNAM   2 DRD -INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID
FORMUL      DRD    C35 H35 N1 O5

RESIDUE   DRE     44
CONECT      NAA    3 CAB HAA1 HAA2
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  NAH HAG1 HAG2
CONECT      NAH    3 CAG  CAI  HAH
CONECT      CAI    4 NAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    3 CAN HAO1 HAO2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAH    1 NAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 NAO
CONECT     HAO2    1 NAO
END   
HET    DRE             44
HETSYN     DRE BIS(HEXAMETHYLENE)TRIAMINE
HETNAM     DRE N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE
FORMUL      DRE    C12 H29 N3

RESIDUE   DRF     56
CONECT      O45    2 C44  H45
CONECT      C44    3 O45  O55  C41
CONECT      O55    1 C44
CONECT      C41    4 C44  O46  C40  H41
CONECT      O46    2 C41  C48
CONECT      C48    4 O46  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT      C40    4 C41  C33 H401 H402
CONECT      C33    3 C40  C34  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C30  H35
CONECT      C30    3 C35  O27  C31
CONECT      O27    2 C30  C24
CONECT      C24    4 O27  C23 H241 H242
CONECT      C23    4 C24  N22 H231 H232
CONECT      N22    3 C23  C11  C3
CONECT      C11    3 N22  C16  C12
CONECT      C16    3 C11  O21  C15
CONECT      O21    2 C16  C4
CONECT      C4     3 O21  C3   C5
CONECT      C3     3 N22  C4   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  H32
CONECT      H45    1 O45
CONECT      H41    1 C41
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    DRF             56
HETSYN     DRF RAGAGLITAZAR
HETNAM     DRF (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHEN
HETNAM   2 DRF YL}PROPANOIC ACID
FORMUL      DRF    C25 H25 N1 O5

RESIDUE   DRG     26
CONECT      C4     3 C14  C3   HC4
CONECT      C14    3 C4   C5   C13
CONECT      C5     4 C14  C6  HC51 HC52
CONECT      C6     4 C5   C11 HC61 HC62
CONECT      C11    3 C6   C7   C12
CONECT      C7     3 C11  C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 H10C
CONECT      C12    3 C11  C10  C13
CONECT      C13    3 C14  C12  N1
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   N3
CONECT      N3     3 C3  HN31 HN32
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    DRG             26
HETNAM     DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
FORMUL      DRG    C12 H11 N3

RESIDUE   DRH     69
CONECT      CAB    4 CAO HAB1 HAB2 HAB3
CONECT      CAO    4 CAB  CBG HAO1 HAO2
CONECT      CBG    4 CAO  CAZ  CAC  OAX
CONECT      CAZ    3 CBG  OAE  OAD
CONECT      OAE    2 CAZ HOAE
CONECT      OAD    1 CAZ
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      OAX    2 CBG  CBB
CONECT      CBB    3 OAX  CAK  CAJ
CONECT      CAK    3 CBB  CAI  HAK
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CBB  CAH  HAJ
CONECT      CAH    3 CAJ  CBA  HAH
CONECT      CBA    3 CAI  CAH  CAT
CONECT      CAT    4 CBA  CAV HAT1 HAT2
CONECT      CAV    4 CAT  NBF HAV1 HAV2
CONECT      NBF    3 CAV  CAU  CBC
CONECT      CAU    4 NBF  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CBC    3 NBF  OAY  NAW
CONECT      OAY    2 CBC  CBE
CONECT      CBE    3 OAY  CAM  CBD
CONECT      CAM    3 CBE  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAL    3 CAF  CBD  HAL
CONECT      CBD    3 CBE  CAL  NAW
CONECT      NAW    2 CBC  CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HOAE    1 OAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    DRH             69
HETNAM     DRH (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH
HETNAM   2 DRH ENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRH    C27 H36 N2 O4

RESIDUE   DRI     25
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C5     4 C4   O5   C6   H5
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4   H41  H42  H43
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    DRI             25
HETSYN     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE; 4-O-METHYL-2,6-D
HETSYN   2 DRI IDEOXY-BETA-D-MANNOSE; 2,6-dideoxy-4-O-methyl-beta-D-gl
HETSYN   3 DRI ucose; 2,6-dideoxy-4-O-methyl-D-glucose; 2,6-dideoxy-4-
HETSYN   4 DRI O-methyl-glucose
HETNAM     DRI 2,6-dideoxy-4-O-methyl-beta-D-glucopyranose
FORMUL      DRI    C7 H14 O4

RESIDUE   DRJ     69
CONECT      CAB    4 CAO HAB1 HAB2 HAB3
CONECT      CAO    4 CAB  CBG HAO1 HAO2
CONECT      CBG    4 CAO  CAZ  CAC  OAX
CONECT      CAZ    3 CBG  OAE  OAD
CONECT      OAE    2 CAZ HOAE
CONECT      OAD    1 CAZ
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      OAX    2 CBG  CBB
CONECT      CBB    3 OAX  CAK  CAJ
CONECT      CAK    3 CBB  CAI  HAK
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CBB  CAH  HAJ
CONECT      CAH    3 CAJ  CBA  HAH
CONECT      CBA    3 CAI  CAH  CAT
CONECT      CAT    4 CBA  CAV HAT1 HAT2
CONECT      CAV    4 CAT  NBF HAV1 HAV2
CONECT      NBF    3 CAV  CAU  CBC
CONECT      CAU    4 NBF  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CBC    3 NBF  OAY  NAW
CONECT      OAY    2 CBC  CBE
CONECT      CBE    3 OAY  CAM  CBD
CONECT      CAM    3 CBE  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAL    3 CAF  CBD  HAL
CONECT      CBD    3 CBE  CAL  NAW
CONECT      NAW    2 CBC  CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HOAE    1 OAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    DRJ             69
HETNAM     DRJ (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH
HETNAM   2 DRJ ENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRJ    C27 H36 N2 O4

RESIDUE   DRK     46
CONECT      OAA    1 CAS
CONECT      CAS    3 OAA  NAP  CAV
CONECT      NAP    2 CAS  CAW
CONECT      CAW    3 NAP  CAH  CAZ
CONECT      CAH    3 CAW  CAE  HAH
CONECT      CAE    3 CAH  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAZ    3 CAW  CAK  CAV
CONECT      CAV    3 CAS  CAZ  CAT
CONECT      CAT    3 CAV  NAQ  CAU
CONECT      NAQ    3 CAT  CAX HNAQ
CONECT      CAX    3 NAQ  CAI  CAY
CONECT      CAI    3 CAX  CAD  HAI
CONECT      CAD    3 CAI  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  CAY  HAJ
CONECT      CAY    3 CAX  CAJ  CAU
CONECT      CAU    3 CAT  CAY  NAO
CONECT      NAO    3 CAU  OAR HNAO
CONECT      OAR    2 NAO  CAM
CONECT      CAM    4 OAR  CAN  HAM HAMA
CONECT      CAN    4 CAM  CBA  HAN HANA
CONECT      CBA    4 CAN  OAC  CAL  HBA
CONECT      OAC    2 CBA HOAC
CONECT      CAL    4 CBA  OAB  HAL HALA
CONECT      OAB    2 CAL HOAB
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HNAO    1 NAO
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HBA    1 CBA
CONECT     HOAC    1 OAC
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HOAB    1 OAB
CONECT     HNAQ    1 NAQ
END   
HET    DRK             46
HETSYN     DRK Indirubin_E804
HETNAM     DRK 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-bii
HETNAM   2 DRK ndol-2'-one
FORMUL      DRK    C20 H19 N3 O4

RESIDUE   DRL     22
CONECT      C1A    4 C1I  H1A H1AA H1AB
CONECT      C1I    3 C1A  N1G  N1F
CONECT      N1G    2 C1I  C1J
CONECT      C1J    3 N1G  C1D  C1K
CONECT      C1D    4 C1J  C1C  H1D H1DA
CONECT      C1C    4 C1D  S1H  H1C H1CA
CONECT      S1H    2 C1C  C1E
CONECT      C1E    4 S1H  C1K  H1E H1EA
CONECT      C1K    3 C1J  C1E  C1L
CONECT      C1L    3 C1K  O1B  N1F
CONECT      O1B    1 C1L
CONECT      N1F    3 C1I  C1L HN1F
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     HN1F    1 N1F
END   
HET    DRL             22
HETNAM     DRL 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimid
HETNAM   2 DRL in-4-one
FORMUL      DRL    C8 H10 N2 O1 S1

RESIDUE   DRM     34
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  C6'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      C6'    4 P    O5' H6'1 H6'2
CONECT      O5'    2 C6'  C5'
CONECT      C5'    4 O5'  C4'  C1'  H5'
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C5'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT     HOP2    1 OP2
CONECT     HOP3    1 OP3
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 N3
END   
HET    DRM             34
HETSYN     DRM 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL; PMCP-U
HETNAM     DRM {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CY
HETNAM   2 DRM CLOPENTYL]OXY}METHYLPHOSPHONIC ACID
FORMUL      DRM    C10 H15 N2 O6 P

RESIDUE   DRN     56
CONECT      CBD    3 NBC  SAT  NAB
CONECT      NBC    2 CBD  HBC
CONECT      CBF    4 CBE  CA0 HBF1 HBF2
CONECT      CBE    4 CBF  SAT HBE1 HBE2
CONECT      CAY    4 NAH HAY1 HAY2 HAY3
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  CA0
CONECT      CAL    3 CAK  NAO  HAL
CONECT      CA0    4 CBF  NAO HA01 HA02
CONECT      SAT    2 CBD  CBE
CONECT      NAB    3 CBD HAB1 HAB2
CONECT      HBC    1 NBC
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
END   
HET    DRN             56
HETNAM     DRN BISINDOLYLMALEIMIDE IX
FORMUL      DRN    C25 H23 N5 O2 S1

RESIDUE   DRO     72
CONECT      CBF    3 CBG  CBE  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBE  HBJ
CONECT      CBE    3 CBF  CBJ  NBB
CONECT      NBB    3 CBE  CBD  CBA
CONECT      CBD    3 NBB  CBK  CBO
CONECT      CBK    3 CBD  CBL  HBK
CONECT      CBL    3 CBK  CBM  HBL
CONECT      CBM    3 CBL  CBN  HBM
CONECT      CBN    3 CBM  CBO  HBN
CONECT      CBO    3 CBD  CBN  HBO
CONECT      CBA    3 NBB  OBC  CAH
CONECT      OBC    1 CBA
CONECT      CAH    3 CBA  NAG  CAI
CONECT      NAG    2 CAH  NAF
CONECT      CAI    3 CAH  CL1  CAJ
CONECT      CL1    1 CAI
CONECT      CAJ    3 CAI  CAK  NAF
CONECT      CAK    4 CAJ HAK1 HAK2 HAK3
CONECT      NAF    3 NAG  CAJ  CAE
CONECT      CAE    3 NAF  CAA  CAD
CONECT      CAA    3 CAE  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAY  HAC
CONECT      CAY    3 CAC  CAD  HAY
CONECT      CAD    3 CAE  CAY  CAL
CONECT      CAL    3 CAD  OAN  NAM
CONECT      OAN    1 CAL
CONECT      NAM    3 CAL  CAQ  CAO
CONECT      CAQ    4 NAM  CAR HAQ1 HAQ2
CONECT      CAR    3 CAQ  CAW  CAS
CONECT      CAW    3 CAR  CAV  HAW
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAR  CAT  CAP
CONECT      CAP    4 CAS  CAO HAP1 HAP2
CONECT      CAO    4 NAM  CAP  CAX  HAO
CONECT      CAX    4 CAO  NAZ HAX1 HAX2
CONECT      NAZ    3 CAX HAZ1 HAZ2
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBO    1 CBO
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAY    1 CAY
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
END   
HET    DRO             72
HETNAM     DRO 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H
HETNAM   2 DRO )-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H
HETNAM   3 DRO -pyrazole-3-carboxamide
FORMUL      DRO    C34 H30 Cl1 N5 O2

RESIDUE   DRP     32
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    DRP             32
HETNAM     DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE
FORMUL      DRP    C10 H14 N1 O6 P1

RESIDUE   DRQ     54
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAC  HAU
CONECT      CAC    3 CAU  CAD  CAA
CONECT      CAD    3 CAC  CAT  HAD
CONECT      CAT    3 CAD  CAS  CAF
CONECT      CAS    4 CAT  CAR  CAI  HAS
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAP  CAM  CAJ
CONECT      CAP    4 CAO HAP1 HAP2 HAP3
CONECT      CAM    4 CAO  OAN  CAL  HAM
CONECT      OAN    2 CAM HOAN
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAO  CAK  CAI  HAJ
CONECT      CAI    4 CAS  CAJ  CAH  HAI
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    3 CAT  CAG  CAE
CONECT      CAE    3 CAF  CAA  HAE
CONECT      CAA    3 CAC  CAE  OAB
CONECT      OAB    2 CAA HOAB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT      HAD    1 CAD
CONECT      HAS    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT      HAM    1 CAM
CONECT     HOAN    1 OAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
END   
HET    DRQ             54
HETNAM     DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,
HETNAM   2 DRQ 5(10)-TRIENE-3,17-DIOL
FORMUL      DRQ    C22 H30 O2

RESIDUE   DRR    100
CONECT      CBR    4 CBQ  HBR HBRA HBRB
CONECT      CBQ    4 CBR  CBO  HBQ HBQA
CONECT      CBO    4 CBQ  CBP  CBN  HBO
CONECT      CBP    4 CBO  HBP HBPA HBPB
CONECT      CBN    4 CBO  NBM  CBS  HBN
CONECT      NBM    3 CBN  CBK HNBM
CONECT      CBK    3 NBM  OBL  CBA
CONECT      OBL    1 CBK
CONECT      CBS    3 CBN  OBT  NBU
CONECT      OBT    1 CBS
CONECT      NBU    3 CBS  CBV HNBU
CONECT      CBV    4 NBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBJ  HBW HBWA
CONECT      CBJ    4 CBW  OBI  HBJ HBJA
CONECT      OBI    2 CBJ  CBH
CONECT      CBH    3 OBI  CBG  CBE
CONECT      CBG    3 CBH  CBF  HBG
CONECT      CBF    3 CBG  CBC  HBF
CONECT      CBE    3 CBH  CBD  HBE
CONECT      CBD    3 CBE  CBC  HBD
CONECT      CBC    3 CBF  CBD  CBB
CONECT      CBB    4 CBC  CBA  HBB HBBA
CONECT      CBA    4 CBK  CBB  NAZ  HBA
CONECT      NAZ    3 CBA  CAX HNAZ
CONECT      CAX    3 NAZ  OAY  CAN
CONECT      OAY    1 CAX
CONECT      CAN    4 CAX  CAO  NAM  HAN
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    3 CAO  CAR  CAQ
CONECT      CAR    3 CAP  CAT  HAR
CONECT      CAT    3 CAR  CAU  HAT
CONECT      CAQ    3 CAP  CAS  HAQ
CONECT      CAS    3 CAQ  CAU  HAS
CONECT      CAU    3 CAT  CAS  OAV
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  CAC  HAW HAWA
CONECT      CAC    4 CAW  CAB  HAC HACA
CONECT      CAB    4 CAC  CAA  HAB HABA
CONECT      CAA    4 CAB  CAD  HAA HAAA
CONECT      CAD    3 CAA  OAE  N
CONECT      OAE    1 CAD
CONECT      N      3 CAD  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      NAM    3 CAN  C   HNAM
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT     HBPB    1 CBP
CONECT      HBN    1 CBN
CONECT     HNBM    1 NBM
CONECT     HNBU    1 NBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBG    1 CBG
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT      HBD    1 CBD
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBA    1 CBA
CONECT     HNAZ    1 NAZ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNAM    1 NAM
END   
HET    DRR            100
HETNAM     DRR (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methyl
HETNAM   2 DRR propyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptad
HETNAM   3 DRR eca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diaz
HETNAM   4 DRR abicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxam
HETNAM   5 DRR ide
FORMUL      DRR    C37 H51 N5 O7

RESIDUE   DRS     52
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      CAX    4 CAA  CAB  CAZ  HAX
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAZ    4 CAX  CAU  NAP  HAZ
CONECT      CAU    3 CAZ  OAE  N
CONECT      OAE    1 CAU
CONECT      N      3 CAU  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE2  CE1  OH
CONECT      OH     2 CZ   CAM
CONECT      CAM    4 OH   CAK  HAM HAMA
CONECT      CAK    4 CAM  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAN  HAL HALA
CONECT      CAN    4 CAL  CAS  HAN HANA
CONECT      CAS    3 CAN  OAC  NAP
CONECT      OAC    1 CAS
CONECT      NAP    3 CAZ  CAS HNAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAX    1 CAX
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAZ    1 CAZ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAP    1 NAP
END   
HET    DRS             52
HETNAM     DRS (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazab
HETNAM   2 DRS icyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic
HETNAM   3 DRS  acid
FORMUL      DRS    C19 H26 N2 O5

RESIDUE   DRT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    DRT             36
HETNAM     DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
FORMUL      DRT    C10 H15 N2 O8 P1

RESIDUE   DRU     49
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  N13  H8
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C31  H12
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H13
CONECT      C34    3 C33  C35  H14
CONECT      C35    3 C34  C36  H15
CONECT      C36    3 C35  N37  H16
CONECT      N37    3 RU   C32  C36
CONECT      CG     3 CD2  ND1  H17
CONECT      CD2    3 CG   NE2  H18
CONECT      ND1    3 RU   CG   CE1
CONECT      CE1    3 ND1  NE2  H19
CONECT      NE2    2 CD2  CE1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C33
CONECT      H14    1 C34
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 CG
CONECT      H18    1 CD2
CONECT      H19    1 CE1
END   
HET    DRU             49
HETNAM     DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      DRU    C23 H19 N6 Ru1 2+

RESIDUE   DRV     44
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    HA   HAA
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      NAO    3 C    SBA HNAO
CONECT      SBA    4 NAO  OAD  OAE  O5'
CONECT      OAD    1 SBA
CONECT      OAE    1 SBA
CONECT      O5'    2 SBA  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HNAO    1 NAO
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    DRV             44
HETNAM     DRV [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 DRV etrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
FORMUL      DRV    C12 H17 N7 O7 S1

RESIDUE   DRW     53
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      NAC    3 SBA HNAC HNAA
CONECT      OAD    1 CAJ
CONECT      OAE    2 CAR HOAE
CONECT      OAF    1 SBA
CONECT      OAG    1 SBA
CONECT      OAH    1 CAR
CONECT      OAI    2 CAT HOAI
CONECT      CAJ    3 OAD  CAX  HAJ
CONECT      CAK    4 NAO  CAW  HAK HAKA
CONECT      CAL    4 NAP  CAV  HAL HALA
CONECT      CAM    4 CAV  CAW  HAM HAMA
CONECT      NAN    2 CAS  CAY
CONECT      NAO    3 CAK  CAV HNAO
CONECT      NAP    3 CAL  SBA HNAP
CONECT      SAQ    2 CAW  CAZ
CONECT      CAR    3 OAE  OAH  CAS
CONECT      CAS    3 NAN  CAR  CAZ
CONECT      CAT    4 CAA  OAI  CAX  HAT
CONECT      CAU    4 CAB  CAY  CAZ  HAU
CONECT      CAV    4 CAL  CAM  NAO  HAV
CONECT      CAW    4 CAK  CAM  SAQ  HAW
CONECT      CAX    4 CAJ  CAT  CAY  HAX
CONECT      CAY    4 NAN  CAU  CAX  HAY
CONECT      CAZ    4 SAQ  CAS  CAU  HAZ
CONECT      SBA    4 NAC  OAF  OAG  NAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HOAE    1 OAE
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAO    1 NAO
CONECT     HNAP    1 NAP
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
END   
HET    DRW             53
HETSYN     DRW Doripenem(open form, pyrroline tautomer form 2, SP3 con
HETSYN   2 DRW nection to Thio as S isomer)
HETNAM     DRW (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-meth
HETNAM   2 DRW yl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-y
HETNAM   3 DRW l}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      DRW    C15 H26 N4 O6 S2

RESIDUE   DRX     43
CONECT      CAO    3 CAP  CAZ  CAN
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CLR  CBB
CONECT      CLR    1 CAQ
CONECT      CBB    3 CAQ  CBA  HBB
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      CAZ    3 CAO  CBA  SBC
CONECT      SBC    2 CAZ  CAY
CONECT      CAY    3 SBC  CAN  HAY
CONECT      CAN    3 CAO  CAY  CAM
CONECT      CAM    4 CAN  PAD  CAL  HAM
CONECT      PAD    4 CAM  OAB  OAE  OAC
CONECT      OAB    2 PAD HOAB
CONECT      OAE    1 PAD
CONECT      OAC    2 PAD HOAC
CONECT      CAL    3 CAM  OAX  NAK
CONECT      OAX    1 CAL
CONECT      NAK    3 CAL  CAW HNAK
CONECT      CAW    3 NAK  CAV  CAJ
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAT  CAH
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAF  HAS
CONECT      CAF    3 CAS  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAU  CAG  CAI
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAW  CAI  HAJ
CONECT      HAP    1 CAP
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAY    1 CAY
CONECT      HAM    1 CAM
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HNAK    1 NAK
CONECT      HAV    1 CAV
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    DRX             43
HETNAM     DRX [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO
HETNAM   2 DRX )-2-OXOETHYL]PHOSPHONIC ACID
FORMUL      DRX    C20 H15 Cl1 N1 O4 P1 S1

RESIDUE   DRY     70
CONECT      CAO    3 CAR  CAT  HAO
CONECT      CAR    3 CAO  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAS  HAP
CONECT      CAS    3 CAP  CAT  HAS
CONECT      CAT    3 CAO  CAS  CAU
CONECT      CAU    3 CAT  OBH  CAV
CONECT      OBH    1 CAU
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CBA    3 CAV  CAX  HBA
CONECT      CAW    3 CAV  CAZ  HAW
CONECT      CAZ    3 CAW  CAY  HAZ
CONECT      CAY    3 CAZ  CBD  CAX
CONECT      CBD    3 CAY  CBE  CAE
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF HBG1 HBG2 HBG3
CONECT      CAX    3 CBA  CAY  CBB
CONECT      CBB    3 CAX  CBC  HBB
CONECT      CBC    3 CBB  CAE  HBC
CONECT      CAE    3 CBD  CBC  OAD
CONECT      OAD    2 CAE  CAC
CONECT      CAC    4 OAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB  NAM HAA1 HAA2
CONECT      NAM    3 CAA  CAN  CAH
CONECT      CAN    3 NAM  CAF  HAN
CONECT      CAF    3 CAN  CAG  HAF
CONECT      CAG    3 CAF  CAL  CAH
CONECT      CAL    3 CAG  CAI  HAL
CONECT      CAH    3 NAM  CAG  CAK
CONECT      CAK    3 CAH  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAL  CAJ  OBI
CONECT      OBI    2 CAI  CBJ
CONECT      CBJ    4 OBI  CBK HBJ1 HBJ2
CONECT      CBK    3 CBJ  OBM  OBL
CONECT      OBM    2 CBK  HBM
CONECT      OBL    1 CBK
CONECT      HBM    1 OBM
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAW    1 CAW
CONECT      HAZ    1 CAZ
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBG3    1 CBG
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
END   
HET    DRY             70
HETSYN     DRY {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-
HETSYN   2 DRY INDOL-5-YLOXY}-ACETIC ACID
HETNAM     DRY [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-I
HETNAM   2 DRY NDOL-5-YL)OXY]ACETIC ACID
FORMUL      DRY    C33 H31 N1 O5

RESIDUE   DRZ     24
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4'O
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    3 C2'  O1   H1'
CONECT      O1     1 C1'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H4'O    1 O4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO3'    1 O3'
END   
HET    DRZ             24
HETNAM     DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE
FORMUL      DRZ    C5 H11 O7 P1

RESIDUE   DS0     18
CONECT      O11    2 P8   H11
CONECT      P8     4 O11  O9   O10  O7
CONECT      O9     1 P8
CONECT      O10    2 P8   H10
CONECT      O7     2 P8   C3
CONECT      C3     3 O7   N2   C4
CONECT      N2     2 C3   O1
CONECT      O1     2 N2   C5
CONECT      C5     4 O1   C4  H51C H52C
CONECT      C4     4 C3   C5   N6   H4
CONECT      N6     3 C4  H61N H62N
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    DS0             18
HETNAM     DS0 [(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen 
HETNAM   2 DS0 phosphate
FORMUL      DS0    C3 H7 N2 O5 P1

RESIDUE   DS1     13
CONECT      C3     3 C2   N2   H4
CONECT      C2     3 C3   C1   O
CONECT      C1     3 C2   N1   H2
CONECT      O      2 C2   H3
CONECT      N1     2 C1   C
CONECT      N2     2 C3   C
CONECT      C      3 N1   N2   N
CONECT      N      3 C    H1   H
CONECT      H4     1 C3
CONECT      H2     1 C1
CONECT      H3     1 O
CONECT      H1     1 N
CONECT      H      1 N
END   
HET    DS1             13
HETNAM     DS1 2-aminopyrimidin-5-ol
FORMUL      DS1    C4 H5 N3 O1

RESIDUE   DS2     70
CONECT      C1     3 C2   C6   O62
CONECT      O1     2 C64  HO1
CONECT      C2     3 C1   C3   C34
CONECT      O2     1 C64
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H12 H12A
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C26    3 C11  C27  H26
CONECT      C27    3 C26  C28  C38
CONECT      C28    3 C27  C29  O42
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  H30
CONECT      C34    4 C2   H34 H34A H34B
CONECT      C38    4 C27  H38 H38A H38B
CONECT      O42    2 C28  C43
CONECT      C43    4 O42  C44  H43 H43A
CONECT      C44    4 C43  O47  C48  H44
CONECT      O47    2 C44 HO47
CONECT      C48    4 C44  C50  C54  C58
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C54    4 C48  H54 H54A H54B
CONECT      C58    4 C48  H58 H58A H58B
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H63 H63A
CONECT      C64    3 O1   O2   C63
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     HO47    1 O47
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H63    1 C63
CONECT     H63A    1 C63
END   
HET    DS2             70
HETNAM     DS2 {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-meth
HETNAM   2 DS2 ylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
FORMUL      DS2    C27 H38 O5

RESIDUE   DS3     79
CONECT      C1     3 C2   C6   O62
CONECT      O1     1 C67
CONECT      C2     3 C1   C3   C34
CONECT      O2     2 C67  HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H12 H12A
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C26    3 C11  C27  H26
CONECT      C27    3 C26  C28  C38
CONECT      C28    3 C27  C29  O42
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  H30
CONECT      C34    4 C2   H34 H34A H34B
CONECT      C38    4 C27  H38 H38A H38B
CONECT      O42    2 C28  C43
CONECT      C43    4 O42  C44  H43 H43A
CONECT      C44    4 C43  O47  C48  H44
CONECT      O47    2 C44 HO47
CONECT      C48    4 C44  C50  C54  C58
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C54    4 C48  H54 H54A H54B
CONECT      C58    4 C48  H58 H58A H58B
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H63 H63A
CONECT      C64    4 C63  C65  H64 H64A
CONECT      C65    4 C64  C66  H65 H65A
CONECT      C66    4 C65  C67  H66 H66A
CONECT      C67    3 O1   O2   C66
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     HO47    1 O47
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H66    1 C66
CONECT     H66A    1 C66
END   
HET    DS3             79
HETNAM     DS3 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-me
HETNAM   2 DS3 thylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
FORMUL      DS3    C30 H44 O5

RESIDUE   DS4     73
CONECT      C1     3 C2   C6   C51
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H4   H5
CONECT      C13    4 C10  C14  H6   H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C20    4 C12  H11  H12  H13
CONECT      C26    3 C11  C27  H14
CONECT      C27    3 C26  C28  C9
CONECT      C28    3 C27  C29  C8
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C11  C29  H16
CONECT      C34    4 C2   H17  H18  H19
CONECT      C9     4 C27  H20  H21  H22
CONECT      C8     3 C28  C43  H23
CONECT      C43    3 C8   C44  H24
CONECT      C44    4 C43  O47  C7   C15
CONECT      O47    2 C44  H25
CONECT      C7     4 C44  F5   F6   F4
CONECT      F5     1 C7
CONECT      C15    4 C44  F2   F3   F1
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      F1     1 C15
CONECT      F6     1 C7
CONECT      F4     1 C7
CONECT      C50    3 C51  C55  H26
CONECT      C51    3 C1   C50  C52
CONECT      C52    3 C51  C53  H27
CONECT      C53    3 C52  C54  F60
CONECT      C54    3 C53  C55  C56
CONECT      C55    3 C50  C54  H28
CONECT      C56    4 C54  C57  H29  H30
CONECT      C57    3 C56  O58  O59
CONECT      O58    1 C57
CONECT      O59    2 C57  H31
CONECT      F60    1 C53
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C26
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C8
CONECT      H24    1 C43
CONECT      H25    1 O47
CONECT      H26    1 C50
CONECT      H27    1 C52
CONECT      H28    1 C55
CONECT      H29    1 C56
CONECT      H30    1 C56
CONECT      H31    1 O59
END   
HET    DS4             73
HETNAM     DS4 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifl
HETNAM   2 DS4 uoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}
HETNAM   3 DS4 pentan-3-yl)biphenyl-4-yl]acetic acid
FORMUL      DS4    C32 H31 F7 O3

RESIDUE   DS5     72
CONECT      C1     3 C2   O2   C6
CONECT      O1     2 C15  H1
CONECT      C2     3 C1   C3   C24
CONECT      O2     2 C1   C25
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C4   C8   C20  C22
CONECT      C8     3 C7   C9   C19
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10  H6   H7   H8
CONECT      C12    3 C10  C13  C18
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 O1   C14  C16  C17
CONECT      C16    4 C15  F1   F2   F3
CONECT      C17    4 C15  F4   F5   F6
CONECT      C18    3 C12  C19  H9
CONECT      C20    4 C7   C21  H10  H11
CONECT      C26    4 C27  C25  O3   H12
CONECT      C27    4 C26  C28  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C29    3 C28  O5   O4
CONECT      C22    4 C7   C23  H17  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      C23    4 C22  H22  H23  H24
CONECT      C19    3 C8   C18  H25
CONECT      C24    4 C2   H26  H27  H28
CONECT      C25    4 O2   C26  H29  H30
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      F4     1 C17
CONECT      F5     1 C17
CONECT      F6     1 C17
CONECT      O3     2 C26  H31
CONECT      O5     1 C29
CONECT      O4     2 C29  H32
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C19
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 O3
CONECT      H32    1 O4
END   
HET    DS5             72
HETNAM     DS5 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trif
HETNAM   2 DS5 luoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl
HETNAM   3 DS5 }pentan-3-yl)phenoxy]pentanoic acid
FORMUL      DS5    C29 H32 F6 O5

RESIDUE   DS6     82
CONECT      C1     3 C2   C6   O62
CONECT      O1     2 C64  HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C34
CONECT      C7     4 C28  C43  H7   H7A
CONECT      C8     4 C48  H8   H8A  H8B
CONECT      C9     4 C27  H9   H9A  H9B
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H12 H12A
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C48  H15 H15A H15B
CONECT      C16    3 O2   C17  O71
CONECT      C17    4 C16  C67  H17 H17A
CONECT      C18    4 C48  H18 H18A H18B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C26    3 C11  C27  H26
CONECT      C27    3 C9   C26  C28
CONECT      C28    3 C7   C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  H30
CONECT      C34    4 C6   H34 H34A H34B
CONECT      C43    4 C7   C44  H43 H43A
CONECT      C44    4 C43  O47  C48  H44
CONECT      O47    2 C44 HO47
CONECT      C48    4 C8   C15  C18  C44
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H63 H63A
CONECT      C64    4 O1   C63  C67  H64
CONECT      C67    4 C17  C64  H67 H67A
CONECT      O71    2 C16 HO71
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     HO47    1 O47
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H64    1 C64
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     HO71    1 O71
END   
HET    DS6             82
HETNAM     DS6 (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylp
HETNAM   2 DS6 entyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pent
HETNAM   3 DS6 anoic acid
FORMUL      DS6    C31 H46 O5

RESIDUE   DS7     22
CONECT      C7     4 N    H9   H10  H8
CONECT      C4     3 C3   O    O1
CONECT      C5     3 C6   C3   N
CONECT      C6     4 C5   H5   H6   H7
CONECT      C3     3 C4   C5   C2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   N    C
CONECT      O      2 C4   H4
CONECT      O1     1 C4
CONECT      N      3 C7   C5   C1
CONECT      C      4 C1   H    H2   H1
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H8     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H3     1 C2
CONECT      H4     1 O
CONECT      H      1 C
CONECT      H2     1 C
CONECT      H1     1 C
END   
HET    DS7             22
HETNAM     DS7 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
FORMUL      DS7    C8 H11 N1 O2

RESIDUE   DS8     44
CONECT      C1     4 C2   C7   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H6   H7   H8
CONECT      C7     4 C1   C10  H9   H10
CONECT      C8     4 C9   O8   O12  H11
CONECT      O2     2 C2   H12
CONECT      O3     2 C3   H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      O4     2 C4   H16
CONECT      C10    4 C7   C9   C11  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  O12  H20
CONECT      C13    4 C12  O13  H21  H22
CONECT      O5     2 C1   C5
CONECT      O8     2 C8   H23
CONECT      O12    2 C8   C12
CONECT      O13    2 C13  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 O2
CONECT      H13    1 O3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O4
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 O8
CONECT      H24    1 O13
END   
HET    DS8             44
HETNAM     DS8 (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})
HETNAM   2 DS8 -2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methy
HETNAM   3 DS8 l-oxane-3,4,5-triol
FORMUL      DS8    C13 H24 O7

RESIDUE   DS9     37
CONECT      C1     4 C2   N    C    C13
CONECT      C2     4 C1   C3   H1   H2
CONECT      C4     4 N    C3   H3   H4
CONECT      C6     3 C14  C5   N1
CONECT      C7     3 O    C8   N2
CONECT      C9     3 C10  C8   H5
CONECT      C10    3 C9   C11  F
CONECT      C14    3 C6   C15  C13
CONECT      C15    3 C14  C12  C8
CONECT      N      3 C1   C4   C5
CONECT      C      4 C1   H7   H8   H9
CONECT      O      1 C7
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C15  C11  N3
CONECT      C13    3 C1   C14  N3
CONECT      C3     4 C2   C4   H11  H12
CONECT      C5     4 C6   N    H13  H14
CONECT      C8     3 C7   C9   C15
CONECT      F      1 C10
CONECT      N1     2 C6   N2
CONECT      N2     3 C7   N1   H15
CONECT      N3     3 C12  C13  H16
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C9
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C11
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 N2
CONECT      H16    1 N3
END   
HET    DS9             37
HETNAM     DS9 (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.
HETNAM   2 DS9 2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pen
HETNAM   3 DS9 taen-11-one
FORMUL      DS9    C16 H15 F1 N4 O1

RESIDUE   DSA     60
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  N17
CONECT      C22    3 C21  C23  O22
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C20  C24  H25
CONECT      C18    3 C19  C16  N17
CONECT      C19    3 C20  C18  H19
CONECT      C16    3 C18  N12  O16
CONECT      C6     3 C7   C5   O6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N12
CONECT      C11    4 C10  N12 H111 H112
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C9     3 C8   C10  C4
CONECT      C26    4 O22 H261 H262 H263
CONECT      C27    4 O23 H271 H272 H273
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C14  N1
CONECT      C14    3 C2   O15  O14
CONECT      C28    4 O24 H281 H282 H283
CONECT      C15    4 O15 H151 H152 H153
CONECT      N17    3 C21  C18  H17
CONECT      N12    3 C16  C8   C11
CONECT      N1     3 C5   C2   H1
CONECT      O24    2 C24  C28
CONECT      O16    1 C16
CONECT      O6     2 C6   H6
CONECT      O22    2 C22  C26
CONECT      O23    2 C23  C27
CONECT      O15    2 C14  C15
CONECT      O14    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 N17
CONECT      H1     1 N1
CONECT      H6     1 O6
END   
HET    DSA             60
HETSYN     DSA (+)DUOCARMYCIN SA
HETNAM     DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARB
HETNAM   2 DSA ONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOX
HETNAM   3 DSA YLIC ACID METHYL ESTER
FORMUL      DSA    C25 H25 N3 O7

RESIDUE   DSB     30
CONECT      C1     3 O2   C2   O1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C5     4 C6   C4   H51  H52
CONECT      O1     2 C1   H11
CONECT      C6     4 C5   C7   H61  H62
CONECT      C8     4 C9   C7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O11  O12
CONECT      O11    2 C10 H111
CONECT      O12    1 C10
CONECT      C7     3 C6   C8   O7
CONECT      C4     3 C3   C5   O4
CONECT      O4     1 C4
CONECT      O7     1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 O11
END   
HET    DSB             30
HETNAM     DSB 4,7-DIOXOSEBACIC ACID
FORMUL      DSB    C10 H14 O6

RESIDUE   DSC     41
CONECT      S      4 O1S  O2S  O3S  C1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DSC             41
HETNAM     DSC DODECANESULFONATE ION
FORMUL      DSC    C12 H25 O3 S1 1-

RESIDUE   DSD     36
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   N7   H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      N7     3 C7   C    HN7
CONECT      C      3 N7   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N8     3 C8  HN81 HN82
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN7    1 N7
CONECT      HXT    1 OXT
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DSD             36
HETNAM     DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
FORMUL      DSD    C10 H20 N2 O4

RESIDUE   DSE     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HG     1 OG
END   
HET    DSE             17
HETNAM     DSE N-METHYL-D-SERINE
FORMUL      DSE    C4 H9 N1 O3

RESIDUE   DSF     12
CONECT      FAA    1 CAH
CONECT      FAB    1 CAH
CONECT      FAC    1 CAI
CONECT      FAD    1 CAJ
CONECT      FAE    1 CAJ
CONECT      FAF    1 CAJ
CONECT      OAG    2 CAH  CAI
CONECT      CAH    4 FAA  FAB  OAG  HAH
CONECT      CAI    4 FAC  OAG  CAJ  HAI
CONECT      CAJ    4 FAD  FAE  FAF  CAI
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    DSF             12
HETSYN     DSF DESFLURANE
HETNAM     DSF (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane
FORMUL      DSF    C3 H2 F6 O1

RESIDUE   DSG     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    DSG             17
HETNAM     DSG D-ASPARAGINE
FORMUL      DSG    C4 H8 N2 O3

RESIDUE   DSH     43
CONECT      N      3 CA   HN   HNA
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 N    CB   HA   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CG   C5'
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CA
CONECT      HBA    1 CB
END   
HET    DSH             43
HETNAM     DSH 5'-S-(3-aminopropyl)-5'-thioadenosine
FORMUL      DSH    C13 H20 N6 O3 S1

RESIDUE   DSI     48
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  N17
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C18    3 C19  N17  C16
CONECT      C19    3 C20  C18  H19
CONECT      N17    3 C21  C18  H17
CONECT      C16    3 C18  O16  N12
CONECT      O16    1 C16
CONECT      C6     3 C7   O6   C5
CONECT      C7     3 C6   C8   H7
CONECT      O6     2 C6   H6
CONECT      C8     3 C7   N12  C9
CONECT      N12    3 C16  C8   C11
CONECT      C11    4 N12  C10 H111 H112
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C9     3 C8   C10  C4
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C14
CONECT      N1     3 C5   C2   H1
CONECT      C14    3 C2   O15  O14
CONECT      O15    2 C14  C15
CONECT      O14    1 C14
CONECT      C15    4 O15 H151 H152 H153
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 N17
CONECT      H7     1 C7
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    DSI             48
HETSYN     DSI (+)DUOCARMYCIN SA-INDOLE
HETNAM     DSI 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TET
HETNAM   2 DSI RAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL 
HETNAM   3 DSI ESTER
FORMUL      DSI    C22 H19 N3 O4

RESIDUE   DSJ     20
CONECT      C7     3 C6   C2   O1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C7   C5   H7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O    C
CONECT      O      1 C1
CONECT      C      4 C1   H1   H2   H
CONECT      O1     2 C7   H8
CONECT      N      3 C5   H5   H6
CONECT      H4     1 C4
CONECT      H7     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H8     1 O1
CONECT      H5     1 N
CONECT      H6     1 N
END   
HET    DSJ             20
HETNAM     DSJ 1-(4-amino-2-hydroxyphenyl)ethan-1-one
FORMUL      DSJ    C8 H9 N1 O2

RESIDUE   DSK     47
CONECT      OAA    2 CAJ HOAA
CONECT      OAB    2 CAK HOAB
CONECT      OAC    2 CAN HOAC
CONECT      OAD    2 CAO HOAD
CONECT      OAE    2 CAP HOAE
CONECT      OAF    2 CAQ HOAF
CONECT      OAG    2 CAR HOAG
CONECT      OAH    2 CAS HOAH
CONECT      OAI    2 CAT HOAI
CONECT      CAJ    4 OAA  CAN  HAJ HAJA
CONECT      CAK    4 OAB  CAU  HAK HAKA
CONECT      CAL    4 CAO  SAV  HAL HALA
CONECT      CAM    4 CAP  SAV  HAM HAMA
CONECT      CAN    4 OAC  CAJ  CAQ  HAN
CONECT      CAO    4 OAD  CAL  CAR  HAO
CONECT      CAP    4 OAE  CAM  CAT  HAP
CONECT      CAQ    4 OAF  CAN  CAS  HAQ
CONECT      CAR    4 OAG  CAO  CAS  HAR
CONECT      CAS    4 OAH  CAQ  CAR  HAS
CONECT      CAT    4 OAI  CAP  CAU  HAT
CONECT      CAU    4 CAK  CAT  SAV  HAU
CONECT      SAV    3 CAL  CAM  CAU
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    DSK             47
HETNAM     DSK (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyh
HETNAM   2 DSK eptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophe
HETNAM   3 DSK nium (non-preferred name)
FORMUL      DSK    C12 H25 O9 S1 1+

RESIDUE   DSL    138
CONECT      C06    4 C07 H061 H062 H063
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07 H081 H082 H083
CONECT      C09    3 C07  C10  H09
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    3 C32  C35  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    3 C37  C40  H39
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  C44
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    3 C42  C45  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    3 C46  C48  C49
CONECT      C48    4 C47 H481 H482 H483
CONECT      C49    3 C47  C50  H49
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    3 C51  C53  C54
CONECT      C53    4 C52 H531 H532 H533
CONECT      C54    3 C52  C55  H54
CONECT      C55    4 C54  O56 H551 H552
CONECT      O56    2 C55  P57
CONECT      P57    4 O56  O58  O59  O60
CONECT      O58    1 P57
CONECT      O59    2 P57  H59
CONECT      O60    2 P57  H60
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H54    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
xxCONECT      H60    1 O60
xxCONECT      H59    1 O59
END   
HET    DSL            138
HETNAM     DSL MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE
FORMUL      DSL    C50 H83 O4 P1

RESIDUE   DSM     42
CONECT      C18    4 N2  H181 H182 H183
CONECT      N2     3 C18  C17  HN2
CONECT      C17    4 N2   C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N1  H151 H152
CONECT      N1     3 C15  C14  C11
CONECT      C14    3 N1   C1   C13
CONECT      C1     3 C14  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C13    3 C14  C4   C5
CONECT      C5     4 C13  C6   H51  H52
CONECT      C6     4 C5   C12  H61  H62
CONECT      C12    3 C6   C11  C7
CONECT      C11    3 N1   C12  C10
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN2    1 N2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    DSM             42
HETSYN     DSM Desipramine;Norpramin
HETNAM     DSM 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPR
HETNAM   2 DSM OPAN-1-AMINE
FORMUL      DSM    C18 H22 N2

RESIDUE   DSN     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
END   
HET    DSN             14
HETNAM     DSN D-SERINE
FORMUL      DSN    C3 H7 N1 O3

RESIDUE   DSO     83
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      C2     4 C1   C3   C4   H2C
CONECT      C3     4 C2   C8  H3C1 H3C2
CONECT      C4     4 C2   C9  H4C1 H4C2
CONECT      C5     4 C1   C6   C7   H5C
CONECT      C6     4 C5   C8  H6C1 H6C2
CONECT      C7     4 C5   C9  H7C1 H7C2
CONECT      C8     4 C3   C6   C10  H8C
CONECT      C9     4 C4   C7   C10  C24
CONECT      C10    4 C8   C9  H101 H102
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21 H231 H232 H233
CONECT      C24    3 C9   N25  O38
CONECT      N25    3 C24  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  S36  H34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2C    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5C    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
END   
HET    DSO             83
HETNAM     DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN
HETNAM   2 DSO E-1-SULFONYLAMINO-OCTYL-AMIDE
FORMUL      DSO    C31 H45 N3 O3 S1

RESIDUE   DSP     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    DSP             16
HETNAM     DSP D-ASPARTIC ACID
FORMUL      DSP    C4 H7 N1 O4

RESIDUE   DSQ     45
CONECT      C8     4 C9   O8   O12  H1
CONECT      C9     4 C8   C10  H2   H3
CONECT      C10    4 C9   C11  C7   H4
CONECT      C11    4 C10  C12  O11  H5
CONECT      C12    4 C11  C13  O12  H6
CONECT      C13    4 C12  O13  H7   H8
CONECT      O8     2 C8   H9
CONECT      O12    2 C8   C12
CONECT      O13    2 C13  H10
CONECT      O11    2 C11  H11
CONECT      C7     4 C10  C1   H12  H13
CONECT      C1     4 C7   C2   O5   H14
CONECT      C2     4 C1   O2   C3   H15
CONECT      O2     2 C2   H16
CONECT      C3     4 C2   O3   C4   H17
CONECT      O3     2 C3   H18
CONECT      C4     4 C3   O4   C5   H19
CONECT      O4     2 C4   H20
CONECT      C5     4 C4   O5   C6   H21
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H22  H23  H24
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 O8
CONECT      H10    1 O13
CONECT      H11    1 O11
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 O2
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 C4
CONECT      H20    1 O4
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C6
END   
HET    DSQ             45
HETNAM     DSQ (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},
HETNAM   2 DSQ 6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]met
HETNAM   3 DSQ hyl]-6-methyl-oxane-3,4,5-triol
FORMUL      DSQ    C13 H24 O8

RESIDUE   DSR     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H4S    1 S4
END   
HET    DSR             22
HETSYN     DSR 2,6-dideoxy-4-thio-beta-D-allose; 2,6-dideoxy-4-thio-D-
HETSYN   2 DSR allose; 2,6-dideoxy-4-thio-allose
HETNAM     DSR 2,6-dideoxy-4-thio-beta-D-allopyranose
FORMUL      DSR    C6 H12 O3 S1

RESIDUE   DSS     14
CONECT      S      3 O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    H11  H12  H13
CONECT      C2     4 S    S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    DSS             14
HETNAM     DSS METHYL METHYLSULFINYLMETHYL SULFIDE
FORMUL      DSS    C3 H8 O1 S2

RESIDUE   DST     26
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O6   O5   O2
CONECT      O6     2 P1   HO6
CONECT      O5     1 P1
CONECT      O2     2 P1   P3
CONECT      P3     4 O2   O8   O7   S9
CONECT      O8     2 P3   HO8
CONECT      O7     1 P3
CONECT      S9     2 P3   C10
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DST             26
HETSYN     DST DMASPP; DMAPP; DMADP; Dimethylallyl pyrophosphate; dime
HETSYN   2 DST thylallyl diphosphate;  isoprenyl pyrophosphate
HETNAM     DST DIMETHYLALLYL S-THIOLODIPHOSPHATE
FORMUL      DST    C5 H12 O6 P2 S1

RESIDUE   DSU     74
CONECT      O1N    1 C1N
CONECT      C1N    3 O1N  C2N  O6'
CONECT      C2N    4 C1N  C3N H2N1 H2N2
CONECT      C3N    4 C2N  C4N H3N1 H3N2
CONECT      C4N    4 C3N  C5N H4N1 H4N2
CONECT      C5N    4 C4N  C6N H5N1 H5N2
CONECT      C6N    4 C5N  C7N H6N1 H6N2
CONECT      C7N    4 C6N  C8N H7N1 H7N2
CONECT      C8N    4 C7N  C9N H8N1 H8N2
CONECT      C9N    4 C8N  C10 H9N1 H9N2
CONECT      C10    4 C9N H101 H102 H103
CONECT      O6'    2 C1N  C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O2'  C4'  H5'
CONECT      O2'    2 C5'  C2'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 O2'  C3'  C1'  O1
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      O1'    2 C1'  H1'
CONECT      O1     2 C2'  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   O6   C4   H5
CONECT      O6     2 C5   C6
CONECT      C6     4 O6   H61  H62  H63
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT     H7N1    1 C7N
CONECT     H7N2    1 C7N
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H9N1    1 C9N
CONECT     H9N2    1 C9N
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H7     1 O4'
CONECT      H3'    1 C3'
CONECT      H6     1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1'    1 O1'
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DSU             74
HETNAM     DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3
HETNAM   2 DSU S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PY
HETNAM   3 DSU RAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
FORMUL      DSU    C22 H40 O12

RESIDUE   DSV     41
CONECT      C1     3 C2   C6   S21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S10    2 C3   C11
CONECT      C11    3 S10  C12  CY1
CONECT      C12    3 C4   C11  CY2
CONECT      CY1    3 C11  CZ1  HY1
CONECT      CZ1    3 CY1  CZ2  HZ1
CONECT      CZ2    3 CZ1  CY2  HZ2
CONECT      CY2    3 C12  CZ2  HY2
CONECT      S21    4 C1   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C10 HN24
CONECT      C10    4 N24  CBC  C37  H10
CONECT      CBC    4 C10  CC1  CC2  HBC
CONECT      CC1    4 CBC  HC1 HC1A HC1B
CONECT      CC2    4 CBC  HC2 HC2A HC2B
CONECT      C37    3 C10  O39  O40
CONECT      O39    1 C37
CONECT      O40    2 C37 HO40
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HY1    1 CY1
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HY2    1 CY2
CONECT     HN24    1 N24
CONECT      HC1    1 CC1
CONECT     HC1A    1 CC1
CONECT     HC1B    1 CC1
CONECT      HBC    1 CBC
CONECT      HC2    1 CC2
CONECT     HC2A    1 CC2
CONECT     HC2B    1 CC2
CONECT      H10    1 C10
CONECT     HO40    1 O40
END   
HET    DSV             41
HETNAM     DSV N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
FORMUL      DSV    C17 H17 N1 O4 S2

RESIDUE   DSX     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C13 H101 H102
CONECT      C13    4 C10  C14  N18  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  HN6
CONECT      C17    4 N16 H171 H172 H173
CONECT      N18    3 C13  C19  HN8
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  C27  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C27    4 C21  C28  C35  H27
CONECT      C28    4 C27  S29 H281 H282
CONECT      S29    2 C28  C30
CONECT      C30    3 S29  S31  C34
CONECT      S31    2 C30  C32
CONECT      C32    3 S31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      C35    3 C27  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  O38  HN7
CONECT      O38    2 N37  HO8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HN6    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN8    1 N18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      HN7    1 N37
CONECT      HO8    1 O38
END   
HET    DSX             63
HETSYN     DSX BB-99
HETNAM     DSX BATIMASTAT
FORMUL      DSX    C23 H31 N3 O4 S2

RESIDUE   DSY     30
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S   HOS2
CONECT      O3S    1 S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HOS2    1 O2S
END   
HET    DSY             30
HETNAM     DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
FORMUL      DSY    C12 H13 N1 O3 S1

RESIDUE   DSZ     50
CONECT      C      3 O    CA   NAT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  SBE
CONECT      NAT    3 C    SBE HNAT
CONECT      OAX    1 SBE
CONECT      OAY    1 SBE
CONECT      SBE    4 O5'  NAT  OAX  OAY
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HNAT    1 NAT
CONECT     HOD1    1 OD1
END   
HET    DSZ             50
HETNAM     DSZ 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
FORMUL      DSZ    C14 H19 N7 O9 S1

RESIDUE    DT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H6     1 C6
END   
HET    DT              36
HETNAM     DT  THYMIDINE-5'-MONOPHOSPHATE
FORMUL      DT     C10 H15 N2 O8 P1

RESIDUE   DT0    101
CONECT      C10    3 C11  N09  O46
CONECT      N12    3 C13  C11  H1
CONECT      C13    3 N12  N14  N15
CONECT      C17    4 C16  C18  H2   H3
CONECT      C21    3 C23  N20  O22
CONECT      C24    4 C23  C25  H4   H5
CONECT      C26    4 C25  C27  H6   H7
CONECT      C01    3 C02  C45  H8
CONECT      C02    3 C01  C03  C43
CONECT      C03    4 C02  N04  H9   H10
CONECT      C05    3 C06  N04  O47
CONECT      C06    4 C05  C07  H11  H12
CONECT      C07    4 C06  C08  H13  H14
CONECT      C08    4 C07  N09  H15  H16
CONECT      C11    4 C10  N12  C16  H17
CONECT      C16    4 C17  C11  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      C19    4 C18  N20  H22  H23
CONECT      C23    4 C21  C24  N29  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      C27    4 C26  N28  H27  H28
CONECT      C30    3 C32  N29  O31
CONECT      C32    4 C30  C33  N38  H29
CONECT      C33    4 C32  C34  H30  H31
CONECT      C34    4 C33  C35  H32  H33
CONECT      C35    4 C34  C36  H34  H35
CONECT      C36    4 C35  N37  H36  H37
CONECT      C39    3 C41  N38  O40
CONECT      C41    4 C39  C42  H38  H39
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C02  C42  H40
CONECT      C44    3 C42  C45  H41
CONECT      C45    3 C01  C44  H42
CONECT      N04    3 C03  C05  H43
CONECT      N09    3 C10  C08  H44
CONECT      N14    3 C13  H45  H46
CONECT      N15    2 C13  H47
CONECT      N20    3 C21  C19  H48
CONECT      N28    3 C27  H49  H50
CONECT      N29    3 C23  C30  H52
CONECT      N37    3 C36  H53  H54
CONECT      N38    3 C32  C39  H56
CONECT      O22    1 C21
CONECT      O31    1 C30
CONECT      O40    1 C39
CONECT      O46    1 C10
CONECT      O47    1 C05
CONECT      H1     1 N12
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C11
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 C41
CONECT      H39    1 C41
CONECT      H40    1 C43
CONECT      H41    1 C44
CONECT      H42    1 C45
CONECT      H43    1 N04
CONECT      H44    1 N09
CONECT      H45    1 N14
CONECT      H46    1 N14
CONECT      H47    1 N15
CONECT      H48    1 N20
CONECT      H49    1 N28
CONECT      H50    1 N28
CONECT      H52    1 N29
CONECT      H53    1 N37
CONECT      H54    1 N37
CONECT      H56    1 N38
CONECT      H23    1 C19
END   
HET    DT0            101
HETNAM     DT0 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,
HETNAM   2 DT0 16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabi
HETNAM   3 DT0 cyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guani
HETNAM   4 DT0 dine
FORMUL      DT0    C32 H54 N10 O5

RESIDUE   DT1     50
CONECT      O3     1 S1
CONECT      S1     4 O3   O2   N6   C16
CONECT      O2     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   N4
CONECT      N1     2 C10  C7
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N3   H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   O1
CONECT      C20    4 O1   C1  H201 H202
CONECT      O1     2 C7   C20
CONECT      C1     4 C20  C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT1             50
HETNAM     DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDI
HETNAM   2 DT1 N-7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT1    C18 H22 N6 O3 S1

RESIDUE   DT2     48
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   N6   C16
CONECT      O3     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  N5
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C11
CONECT      C11    3 N3   N4   H11
CONECT      C10    3 N2   N4   N1
CONECT      N4     2 C11  C10
CONECT      N1     2 C10  C7
CONECT      C7     3 N1   C8   N7
CONECT      C8     3 C9   C7   H8
CONECT      N7     3 C7   C1   H7
CONECT      C1     4 N7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT2             48
HETNAM     DT2 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-
HETNAM   2 DT2 7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT2    C17 H21 N7 O2 S1

RESIDUE   DT3     20
CONECT      C2     4 C3   O3   C1   H2
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   S2   H41  H42
CONECT      S2     4 C4   O4   O5   O6
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
END   
HET    DT3             20
HETNAM     DT3 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE
FORMUL      DT3    C4 H9 O5 S2 1-

RESIDUE   DT4     50
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   N6   C16
CONECT      O3     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  N5
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C11
CONECT      C11    3 N3   N4   H11
CONECT      C10    3 N2   N4   N1
CONECT      N4     2 C11  C10
CONECT      N1     2 C10  C7
CONECT      C7     3 N1   C8   N7
CONECT      C8     3 C9   C7   H8
CONECT      N7     3 C7   C1   H7
CONECT      C1     4 N7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   N8   C5   H4
CONECT      N8     3 C4  H8N1 H8N2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT4             50
HETNAM     DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]P
HETNAM   2 DT4 YRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
FORMUL      DT4    C17 H22 N8 O2 S1

RESIDUE   DT5     47
CONECT      N6     3 S1   H6   H7
CONECT      S1     4 N6   O2   O3   C16
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   N4
CONECT      N1     2 C10  C7
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N3   H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   O1
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      H6     1 N6
CONECT      H7     1 N6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT5             47
HETNAM     DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-
HETNAM   2 DT5 YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT5    C17 H20 N6 O3 S1

RESIDUE   DT6     36
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C4   C9   HN3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N3   C5   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O8     1 C9
CONECT      C9     3 N3   O8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    DT6             36
HETSYN     DT6 2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose; 
HETSYN   2 DT6 2,4-bisacetamido-2,4-dideoxy-beta-D-glucose; 2,4-bisace
HETSYN   3 DT6 tamido-2,4-dideoxy-D-glucose; 2,4-bisacetamido-2,4-dide
HETSYN   4 DT6 oxy-glucose
HETNAM     DT6 2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose
FORMUL      DT6    C10 H18 N2 O6

RESIDUE   DT7     34
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      CAB    4 OAL  HAB HABA HABB
CONECT      NAD    3 SAS HNAD HNAA
CONECT      OAE    1 SAS
CONECT      OAF    1 SAS
CONECT      CAG    3 CAM  CAN  HAG
CONECT      CAH    3 CAO  CAP  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  NAR  HAJ HAJA
CONECT      OAK    2 CAA  CAN
CONECT      OAL    2 CAB  CAO
CONECT      CAM    3 CAG  CAI  CAP
CONECT      CAN    3 CAG  OAK  CAO
CONECT      CAO    3 CAH  OAL  CAN
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAJ  CAQ  SAS
CONECT      SAS    4 NAD  OAE  OAF  NAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    DT7             34
HETNAM     DT7 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
FORMUL      DT7    C11 H16 N2 O4 S1

RESIDUE   DT8     68
CONECT      O34    1 C21
CONECT      C21    3 O34  N35  C17
CONECT      N35    3 C21  C37  C36
CONECT      C37    4 N35 H371 H372 H373
CONECT      C36    4 N35 H361 H362 H363
CONECT      C17    4 C21  C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C13 H191 H192
CONECT      C13    4 C19  N12  C15  H13
CONECT      N12    3 C13  C11 HN12
CONECT      C11    3 N12  O14  C8
CONECT      O14    1 C11
CONECT      C8     3 C11  N7   C9
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C1
CONECT      CL1    1 C2
CONECT      C9     3 C8   C6   H9
CONECT      C6     3 C5   C9   C1
CONECT      C1     3 C2   C6   H1
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C13  C16  N20  H15
CONECT      N20    3 C15  C22 HN20
CONECT      C22    3 N20  O32  C23
CONECT      O32    1 C22
CONECT      C23    3 C22  S27  N24
CONECT      S27    2 C23  C26
CONECT      C26    3 S27  C28  C25
CONECT      C28    4 C26  N29 H281 H282
CONECT      N29    3 C28  C33  C30
CONECT      C33    4 N29 H331 H332 H333
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C25 H311 H312
CONECT      C25    3 C26  C31  N24
CONECT      N24    2 C23  C25
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT     HN12    1 N12
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     HN20    1 N20
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    DT8             68
HETSYN     DT8 (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIM
HETSYN   2 DT8 ETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOL
HETSYN   3 DT8 O[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
HETNAM     DT8 N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(D
HETNAM   2 DT8 IMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDR
HETNAM   3 DT8 OTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE
FORMUL      DT8    C26 H31 Cl1 N6 O3 S1

RESIDUE   DT9     37
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      CAB    4 OAL  HAB HABA HABB
CONECT      CAC    4 CAQ  HAC HACA HACB
CONECT      NAD    3 SAS HNAD HNAA
CONECT      OAE    1 SAS
CONECT      OAF    1 SAS
CONECT      CAG    3 CAM  CAN  HAG
CONECT      CAH    3 CAO  CAP  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  NAR  HAJ HAJA
CONECT      OAK    2 CAA  CAN
CONECT      OAL    2 CAB  CAO
CONECT      CAM    3 CAG  CAI  CAP
CONECT      CAN    3 CAG  OAK  CAO
CONECT      CAO    3 CAH  OAL  CAN
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    4 CAC  CAP  NAR  HAQ
CONECT      NAR    3 CAJ  CAQ  SAS
CONECT      SAS    4 NAD  OAE  OAF  NAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    DT9             37
HETNAM     DT9 (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1
HETNAM   2 DT9 H)-sulfonamide
FORMUL      DT9    C12 H18 N2 O4 S1

RESIDUE   DTA     62
CONECT      N62    3 C62 H621 H622
CONECT      C62    3 N62  N12  C52
CONECT      N12    2 C62  C22
CONECT      C22    3 N12  N32  H22
CONECT      N32    2 C22  C42
CONECT      C42    3 N32  C52  N92
CONECT      C52    3 C62  C42  N72
CONECT      N72    2 C52  C82
CONECT      C82    3 N72  N92  H82
CONECT      N92    3 C42  C82  C1'
CONECT      C1'    4 N92  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  S5' H5'1 H5'2
CONECT      S5'    2 C5'  S5R
CONECT      S5R    2 S5'  C5R
CONECT      C5R    4 S5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R  H3R
CONECT      O3R    2 C3R HO3R
CONECT      C2R    4 C3R  O2R  C1R  H2R
CONECT      O2R    2 C2R HO2R
CONECT      C1R    4 O4R  C2R  N91  H1R
CONECT      N91    3 C1R  C81  C41
CONECT      C81    3 N91  N71  H81
CONECT      N71    2 C81  C51
CONECT      C51    3 N71  C41  C61
CONECT      C41    3 N91  C51  N31
CONECT      N31    2 C41  C21
CONECT      C21    3 N31  N11  H21
CONECT      N11    2 C21  C61
CONECT      C61    3 C51  N11  N61
CONECT      N61    3 C61 H611 H612
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT      H22    1 C22
CONECT      H82    1 C82
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT     HO3R    1 O3R
CONECT      H2R    1 C2R
CONECT     HO2R    1 O2R
CONECT      H1R    1 C1R
CONECT      H81    1 C81
CONECT      H21    1 C21
CONECT     H611    1 N61
CONECT     H612    1 N61
END   
HET    DTA             62
HETSYN     DTA DI-(5'-THIOADENOSINE)
HETNAM     DTA (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE
HETNAM   2 DTA )]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL
HETNAM   3 DTA ]
FORMUL      DTA    C20 H24 N10 O6 S2

RESIDUE   DTB     33
CONECT      CN     3 O    N2   N1
CONECT      O      1 CN
CONECT      N2     3 CN   CR   HN2
CONECT      CR     4 N2   CS   CE   HCR
CONECT      CS     4 CR   N1   CT   HCS
CONECT      N1     3 CN   CS   HN1
CONECT      CT     4 CS  HCT1 HCT2 HCT3
CONECT      CE     4 CR   CD  HCE1 HCE2
CONECT      CD     4 CE   CG  HCD1 HCD2
CONECT      CG     4 CD   CB  HCG1 HCG2
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CA     4 CB   C   HCA1 HCA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    1 C
CONECT      OI2    2 C   HOI2
CONECT      HN2    1 N2
CONECT      HCR    1 CR
CONECT      HCS    1 CS
CONECT      HN1    1 N1
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HOI2    1 OI2
END   
HET    DTB             33
HETSYN     DTB D-DESTHIOBIOTIN
HETNAM     DTB 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID
FORMUL      DTB    C10 H18 N2 O3

RESIDUE   DTC     37
CONECT      O5     2 C10  C6
CONECT      C10    3 O5   C9   C4
CONECT      C9     3 C10  C8   C1
CONECT      C8     3 C9   O17  C7
CONECT      O17    1 C8
CONECT      C7     4 C8   C15  C6   HC7
CONECT      C15    4 C7   C13 H151 H152
CONECT      C6     3 O5   C7   O16
CONECT      O16    1 C6
CONECT      C1     3 C9   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C10  C3   HC4
CONECT      C5     3 C20  C16  HC5
CONECT      C20    3 C5   C19  C14
CONECT      C19    3 C20  C18  O21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C5   C17  H16
CONECT      O21    2 C19  C12
CONECT      C12    3 O21  O32  C13
CONECT      O32    1 C12
CONECT      C13    4 C15  C12  C14  H13
CONECT      C14    3 C20  C13  O38
CONECT      O38    1 C14
CONECT      HC7    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
END   
HET    DTC             37
HETSYN     DTC DICOUMAROL
HETNAM     DTC BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]
FORMUL      DTC    C19 H12 O6

RESIDUE   DTD     16
CONECT      S1     2 C1   S4
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 S1   C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    DTD             16
HETNAM     DTD DITHIANE DIOL
FORMUL      DTD    C4 H8 O2 S2

RESIDUE   DTE     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CZ2    3 CE2  CH2  CL
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      O      1 C
CONECT      CL     1 CZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
END   
HET    DTE             27
HETNAM     DTE 7-CL-D-TRYPTOPHAN
FORMUL      DTE    C11 H11 Cl1 N2 O2

RESIDUE   DTF     94
CONECT      CBR    3 CAU  CBQ  CBP
CONECT      CAU    3 CBR  CAL HAU1
CONECT      CAL    3 CAU  CAK HAL1
CONECT      CAK    3 CAL  CAS HAK1
CONECT      CAS    3 CAK  CBQ HAS1
CONECT      CBQ    3 CBR  CAS  CAT
CONECT      CAT    3 CBQ  CAM HAT1
CONECT      CAM    3 CAT  CAP HAM1
CONECT      CAP    3 CAM  CBP HAP1
CONECT      CBP    3 CBR  CAP  CBE
CONECT      CBE    4 CBP  CBT HBE1 HBE2
CONECT      CBT    4 CBE  CAY  CBB HBT1
CONECT      CAY    4 CBT  CAI HAY1 HAY2
CONECT      CAI    3 CAY  CAJ HAI1
CONECT      CAJ    3 CAI  CBS HAJ1
CONECT      CBB    4 CBT  NBG HBB1 HBB2
CONECT      NBG    3 CBB  C    HAA
CONECT      C      3 NBG  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   HAE  HAD
CONECT      N      3 CA   CBM  HAB
CONECT      CBM    3 N    OAE  CBV
CONECT      OAE    1 CBM
CONECT      CBV    4 CBM  CAZ  CBA  NBI
CONECT      CAZ    4 CBV  CAW HAZ1 HAZ2
CONECT      CAW    4 CAZ  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAX HAV1 HAV2
CONECT      CAX    4 CAV  CBA HAX1 HAX2
CONECT      CBA    4 CBV  CAX HBA1 HBA2
CONECT      NBI    3 CBV  CBK  HAC
CONECT      CBK    3 NBI  OAC  CBC
CONECT      OAC    1 CBK
CONECT      CBC    4 CBK  CBS HBC1 HBC2
CONECT      CBS    4 CAJ  CBC  CBO HBS1
CONECT      CBO    3 CBS  CAR  CAQ
CONECT      CAR    3 CBO  CAO HAR1
CONECT      CAO    3 CAR  CBN HAO1
CONECT      CAQ    3 CBO  CAN HAQ1
CONECT      CAN    3 CAQ  CBN HAN1
CONECT      CBN    3 CAO  CAN  CBF
CONECT      CBF    4 CBN  PBW HBF1 HBF2
CONECT      PBW    4 CBF  OAG  OAH  OAF
CONECT      OAG    1 PBW
CONECT      OAH    2 PBW  HAH
CONECT      OAF    2 PBW  HAF
CONECT     HAU1    1 CAU
CONECT     HAL1    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAM1    1 CAM
CONECT     HAP1    1 CAP
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBT1    1 CBT
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAI1    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAA    1 NBG
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAE    1 ND2
CONECT      HAD    1 ND2
CONECT      HAB    1 N
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAC    1 NBI
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBS1    1 CBS
CONECT     HAR1    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAN1    1 CAN
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
xxCONECT      HAH    1 OAH
xxCONECT      HAF    1 OAF
END   
HET    DTF             94
HETNAM     DTF 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYL
HETNAM   2 DTF METHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11
HETNAM   3 DTF -EN-10-YL]BENZYLPHOSPHONIC ACID
FORMUL      DTF    C37 H45 N4 O7 P1

RESIDUE   DTG     20
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB   H11  H12  H13
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CG3    4 CB   H31  H32  H33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 CG1
CONECT      H12    1 CG1
CONECT      H13    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      H31    1 CG3
CONECT      H32    1 CG3
CONECT      H33    1 CG3
CONECT      HXT    1 OXT
END   
HET    DTG             20
HETNAM     DTG DES-AMINO T-BUTYL GLYCINE
FORMUL      DTG    C6 H12 O2

RESIDUE   DTH     17
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    DTH             17
HETNAM     DTH D-THREONINE
FORMUL      DTH    C4 H9 N1 O3

RESIDUE   DTI     15
CONECT      N10    3 C9   C11  C5
CONECT      C9     3 N10  C14  C1
CONECT      S13    2 C11  C14
CONECT      C11    3 N10  S13  H11
CONECT      C14    3 C9   S13  H14
CONECT      C1     4 C9   H13  H12 H11A
CONECT      C5     4 N10  H53  H52  H51
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT     H11A    1 C1
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
END   
HET    DTI             15
HETNAM     DTI 3,4-DIMETHYLTHIAZOLIUM ION
FORMUL      DTI    C5 H8 N1 S1 1+

RESIDUE   DTJ     80
CONECT      C4     4 C2   H1   H2   H3
CONECT      C14    3 N13  C15  C19
CONECT      C5     3 C6   C10  C2
CONECT      C6     3 C5   C7   H4
CONECT      C11    3 C8   O12  N13
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      C3     4 C2   H8   H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C4   C5   C3   C1
CONECT      O12    1 C11
CONECT      N13    3 C14  C11  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19  O21  H18  H19
CONECT      O21    2 C20  H20
CONECT      C22    3 C18  C23  N28
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C25  N30
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  N28  C29
CONECT      N28    2 C22  N27
CONECT      C29    4 N27  H22  H23  H24
CONECT      N30    3 C24  C31  H25
CONECT      C31    3 N30  C32  N36
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  N36  H28
CONECT      N36    2 C31  C35
CONECT      C37    3 C34  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C40  C44
CONECT      C40    4 N39  C41  H29  H30
CONECT      C41    4 C40  O42  H31  H32
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  C44  H33  H34
CONECT      C44    4 N39  C43  H35  H36
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 O21
CONECT      H21    1 C23
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 N30
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C35
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 C43
CONECT      H34    1 C43
CONECT      H35    1 C44
CONECT      H36    1 C44
END   
HET    DTJ             80
HETNAM     DTJ 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(mo
HETNAM   2 DTJ rpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihyd
HETNAM   3 DTJ ropyridazin-3-yl)phenyl]benzamide
FORMUL      DTJ    C33 H36 N6 O5

RESIDUE   DTK     48
CONECT      O11    2 C11  H1
CONECT      C11    4 O11  C12  C10  H2
CONECT      C12    4 C11  C13  O12  H3
CONECT      C13    4 C12  O13  H4   H5
CONECT      O13    2 C13  H6
CONECT      O12    2 C12  C8
CONECT      C10    4 C11  C9   C7   H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     4 O12  C9   O8   H10
CONECT      O8     2 C8   CM
CONECT      CM     4 O8   H11  H12  H13
CONECT      C7     4 C10  C1   H14  H15
CONECT      C1     4 C7   C2   O5   H16
CONECT      C2     4 C1   O2   C3   H17
CONECT      O2     2 C2   H18
CONECT      C3     4 C2   O3   C4   H19
CONECT      O3     2 C3   H20
CONECT      C4     4 C3   O4   C5   H21
CONECT      O4     2 C4   H22
CONECT      C5     4 C4   O5   C6   H23
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H24  H25  H26
CONECT      H1     1 O11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 O13
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 CM
CONECT      H12    1 CM
CONECT      H13    1 CM
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 O2
CONECT      H19    1 C3
CONECT      H20    1 O3
CONECT      H21    1 C4
CONECT      H22    1 O4
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C6
END   
HET    DTK             48
HETNAM     DTK (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},
HETNAM   2 DTK 6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl
HETNAM   3 DTK ]methyl]-6-methyl-oxane-3,4,5-triol
FORMUL      DTK    C14 H26 O8

RESIDUE   DTL     18
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   H4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 O1
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      H4     1 O4
END   
HET    DTL             18
HETNAM     DTL L-TREITOL
FORMUL      DTL    C4 H10 O4

RESIDUE   DTM     49
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7'  N9'
CONECT      C7'    3 C6B  N8'  H7'
CONECT      C8A    3 C4A  N1'  N8'
CONECT      C9'    4 C1'  N9' HC91 HC92
CONECT      C1'    3 C9'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C31    4 O3' H311 H312 H313
CONECT      C41    4 O4' H411 H412 H413
CONECT      C51    4 O5' H511 H512 H513
CONECT      CN'    4 N9' HCN1 HCN2 HCN3
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N8'    2 C7'  C8A
CONECT      N9'    3 C6B  C9'  CN'
CONECT      O3'    2 C3'  C31
CONECT      O4'    2 C4'  C41
CONECT      O5'    2 C5'  C51
CONECT      H5'    1 C5B
CONECT      H7'    1 C7'
CONECT     HC91    1 C9'
CONECT     HC92    1 C9'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HCN1    1 CN'
CONECT     HCN2    1 CN'
CONECT     HCN3    1 CN'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    DTM             49
HETNAM     DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAM
HETNAM   2 DTM INO]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      DTM    C18 H22 N6 O3

RESIDUE   DTN      6
CONECT      S1     3 O1   O2   S2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S2     3 S1   O3   O4
CONECT      O3     1 S2
CONECT      O4     1 S2
END   
HET    DTN              6
HETNAM     DTN DITHIONITE
FORMUL      DTN    O4 S2 2-

RESIDUE   DTO     19
CONECT      S1     2 O1   C1
CONECT      O1     2 S1   H1
CONECT      C1     4 S1   C2   H12  H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2  H2O1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3  H3O1
CONECT      C4     4 C3   S4   H42  H41
CONECT      S4     2 C4   H4S
CONECT      H1     1 O1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT     H2O1    1 O2
CONECT      H3     1 C3
CONECT     H3O1    1 O3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H4S    1 S4
END   
HET    DTO             19
HETNAM     DTO 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL
FORMUL      DTO    C4 H10 O3 S2

RESIDUE   DTP     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DTP             46
HETNAM     DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
FORMUL      DTP    C10 H16 N5 O12 P3

RESIDUE   DTQ     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N12
CONECT      C7     3 C4   C8   H71
CONECT      C8     3 C7   C9   O26
CONECT      C9     3 C8   C10  O31
CONECT      C10    3 C5   C9  H101
CONECT      N12    3 C6   C14 H121
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      O21    2 C16 H211
CONECT      O26    2 C8   C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O31    2 C9   C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 O21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    DTQ             37
HETNAM     DTQ 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
FORMUL      DTQ    C16 H15 N3 O3

RESIDUE   DTR     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    DTR             27
HETNAM     DTR D-TRYPTOPHAN
FORMUL      DTR    C11 H12 N2 O2

RESIDUE   DTS     30
CONECT      C12    3 C13  C11  H10
CONECT      C13    3 C12  C8   H11
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C13  C9   S
CONECT      C7     4 C6   S    H5   H6
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C5   C1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C6   C2   C
CONECT      O2     1 S
CONECT      S      3 C8   C7   O2
CONECT      C      3 C1   O1   O
CONECT      O1     1 C
CONECT      O      2 C    H12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H9     1 C11
CONECT      H8     1 C10
CONECT      H7     1 C9
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H12    1 O
END   
HET    DTS             30
HETSYN     DTS 2-{[(S)-benzenesulfinyl]methyl}benzoic acid
HETNAM     DTS 2-{[(S)-phenylsulfinyl]methyl}benzoic acid
FORMUL      DTS    C14 H12 O3 S1

RESIDUE   DTT     18
CONECT      S1     2 C1   HS1
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 C4   HS2
CONECT      HS1    1 S1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS2    1 S4
END   
HET    DTT             18
HETSYN     DTT 1,4-DITHIOTHREITOL
HETNAM     DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE
FORMUL      DTT    C4 H10 O2 S2

RESIDUE   DTU     18
CONECT      S1     2 C1   H1
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 C4   H4
CONECT      H1     1 S1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 S4
END   
HET    DTU             18
HETNAM     DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
FORMUL      DTU    C4 H10 O2 S2

RESIDUE   DTV     18
CONECT      S1     2 C1   H1
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 C4   H4
CONECT      H1     1 S1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 S4
END   
HET    DTV             18
HETNAM     DTV (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
FORMUL      DTV    C4 H10 O2 S2

RESIDUE   DTW     50
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   SAH
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAC    3 CAE  NAB  OAD
CONECT      CAE    4 CAC  CAF  H2   H3
CONECT      CAF    4 CAE  CAG  H4   H5
CONECT      CAG    4 CAF  SAH  H6   H7
CONECT      CAS    4 CBB  N9   OAT  H8
CONECT      CAU    4 CAV  CAZ  OAT  H9
CONECT      CAV    4 CAU  NAW  H10  H11
CONECT      CAZ    4 CAU  CBB  OBA  H12
CONECT      CBB    4 CAS  CAZ  OBC  H13
CONECT      N6     3 C6   H14  H15
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CAS
CONECT      NAA    3 NAB  H16  H17
CONECT      NAB    3 CAC  NAA  H18
CONECT      NAW    2 CAV  NAX
CONECT      NAX    2 NAW  NAY
CONECT      NAY    2 NAX  H19
CONECT      OAD    1 CAC
CONECT      OAT    2 CAS  CAU
CONECT      OBA    2 CAZ  H20
CONECT      OBC    2 CBB  H21
CONECT      SAH    2 C8   CAG
CONECT      H1     1 C2
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAS
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAZ
CONECT      H13    1 CBB
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 NAA
CONECT      H17    1 NAA
CONECT      H18    1 NAB
CONECT      H19    1 NAY
CONECT      H20    1 OBA
CONECT      H21    1 OBC
END   
HET    DTW             50
HETNAM     DTW [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-
HETNAM   2 DTW oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidan
HETNAM   3 DTW yl)oxolan-2-yl]methylimino-azanylidene-azanium
FORMUL      DTW    C14 H21 N10 O4 S1 1+

RESIDUE   DTX     61
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H22
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20 H211 H212
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C12  C18  C14
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14 H151 H152
CONECT      O14    2 C14 H14O
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C9     4 C11  C8   C10  HC9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C19    4 C10 H191 H192 H193
CONECT      C5     4 C10  C6   C4   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2   O32  HC3
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      O32    2 C3  H32O
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H14O    1 O14
CONECT      HC8    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC3    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H32O    1 O32
END   
HET    DTX             61
HETSYN     DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPEN
HETSYN   2 DTX TA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DTX DIGITOXIGENIN
FORMUL      DTX    C23 H34 O4

RESIDUE   DTY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DTY             24
HETNAM     DTY D-TYROSINE
FORMUL      DTY    C9 H11 N1 O3

RESIDUE   DTZ      5
CONECT      S1     2 ZN   H1
CONECT      ZN     2 S1   S2
CONECT      S2     2 ZN   H2
CONECT      H1     1 S1
CONECT      H2     1 S2
END   
HET    DTZ              5
HETNAM     DTZ zinc(II)hydrogensulfide
FORMUL      DTZ    H2 S2 Zn1

RESIDUE    DU     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DU              33
HETNAM     DU  2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DU     C9 H13 N2 O8 P1

RESIDUE   DU0     89
CONECT      C13    4 C12  H1   H2   H3
CONECT      C15    4 C09  C14  H4   H5
CONECT      C17    4 C03  C18  C79  H6
CONECT      C20    3 C21  C19  C77
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C75  O23  H9
CONECT      C24    4 C25  O23  H10  H11
CONECT      C26    4 C25  C27  C51  H12
CONECT      C01    4 C02  H13  H14  H15
CONECT      C02    4 C01  C03  C06  C81
CONECT      C03    4 C17  C02  C04  H16
CONECT      C04    4 C03  C05  H17  H18
CONECT      C05    4 C04  C06  O16  H19
CONECT      C06    4 C02  C05  C07  H20
CONECT      C07    4 C06  C08  C09  H21
CONECT      C08    4 C07  H22  H23  H24
CONECT      C09    4 C15  C07  O10  O16
CONECT      C11    4 C12  O10  H25  H26
CONECT      C12    4 C13  C11  C14  H27
CONECT      C14    4 C15  C12  H28  H29
CONECT      C18    4 C17  C19  H30  H31
CONECT      C19    3 C20  C18  H32
CONECT      C25    4 C24  C26  H33  H34
CONECT      C27    4 C26  O28  H35  H36
CONECT      C51    4 C26  O52  H37  H38
CONECT      C75    4 C22  C76  H39  H40
CONECT      C76    4 C75  C77  H41  H42
CONECT      C77    4 C20  C76  C78  C79
CONECT      C78    4 C77  H43  H44  H45
CONECT      C79    4 C17  C77  C80  H46
CONECT      C80    4 C79  C81  H47  H48
CONECT      C81    4 C02  C80  H49  H50
CONECT      O10    2 C09  C11
CONECT      O16    2 C05  C09
CONECT      O23    2 C22  C24
CONECT      O28    2 C27  H51
CONECT      O52    2 C51  H52
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C03
CONECT      H17    1 C04
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C19
CONECT      H33    1 C25
CONECT      H34    1 C25
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C51
CONECT      H38    1 C51
CONECT      H39    1 C75
CONECT      H40    1 C75
CONECT      H41    1 C76
CONECT      H42    1 C76
CONECT      H43    1 C78
CONECT      H44    1 C78
CONECT      H45    1 C78
CONECT      H46    1 C79
CONECT      H47    1 C80
CONECT      H48    1 C80
CONECT      H49    1 C81
CONECT      H50    1 C81
CONECT      H51    1 O28
CONECT      H52    1 O52
END   
HET    DU0             89
HETNAM     DU0 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S}
HETNAM   2 DU0 ,12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxa
HETNAM   3 DU0 pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene
HETNAM   4 DU0 -6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
FORMUL      DU0    C32 H52 O5

RESIDUE   DU1     66
CONECT      O4     1 C3
CONECT      C3     3 O4   N1   N
CONECT      N1     3 C3   C14  C4
CONECT      C14    3 N1   C22  N3
CONECT      C22    3 C14  N4   C23
CONECT      N4     3 C22  C15  H1
CONECT      C15    3 N4   C16  N3
CONECT      C16    4 C15  C21  C17  H2
CONECT      C21    4 C16  C20  H3   H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C19    4 C20  C18  H7   H8
CONECT      C18    4 C19  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      N3     2 C14  C15
CONECT      C23    3 C22  O3   N
CONECT      O3     1 C23
CONECT      N      3 C3   C23  C2
CONECT      C2     4 N    C1   H14  H15
CONECT      C1     4 C2   C    H16  H17
CONECT      C      4 C1   H18  H19  H20
CONECT      C4     4 N1   C5   H21  H22
CONECT      C5     4 C4   C6   H23  H24
CONECT      C6     4 C5   N2   H25  H26
CONECT      N2     3 C6   C7   H27
CONECT      C7     3 N2   O2   C8
CONECT      O2     1 C7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H28
CONECT      C12    3 C13  C11  H29
CONECT      C11    3 C12  S    C10
CONECT      S      4 C11  O1   O    F1
CONECT      O1     1 S
CONECT      O      1 S
CONECT      C10    3 C11  C9   H32
CONECT      C9     3 C8   C10  H33
CONECT      H1     1 N4
CONECT      H2     1 C16
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 N2
CONECT      H28    1 C13
CONECT      H29    1 C12
CONECT      H32    1 C10
CONECT      H33    1 C9
CONECT      F1     1 S
END   
HET    DU1             66
HETNAM     DU1 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahyd
HETNAM   2 DU1 ro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fl
HETNAM   3 DU1 uoride
FORMUL      DU1    C24 H30 F1 N5 O5 S1

RESIDUE   DU2     52
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 C18  C24  N5'  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  N25  N28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    3 C24  C27  C29
CONECT      C29    4 N28  H29 H29A H29B
CONECT      C3'    4 C2'  C4'  O41  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O41    2 C3' HO41
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C17  C5' HN5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO41    1 O41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    DU2             52
HETNAM     DU2 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phen
HETNAM   2 DU2 yl)methyl]amino}uridine
FORMUL      DU2    C20 H23 N5 O4

RESIDUE   DU3     52
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 C18  C24  N5'  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C17  C5' HN5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
CONECT      HN3    1 N3
END   
HET    DU3             52
HETNAM     DU3 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
FORMUL      DU3    C22 H23 N3 O4

RESIDUE   DU4     55
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 C18  C24  N5'  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C41    4 N5'  H41 H41A H41B
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C17  C41  C5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    DU4             55
HETNAM     DU4 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
FORMUL      DU4    C23 H25 N3 O4

RESIDUE   DU5     54
CONECT      CAJ    3 CAE  CAY  H1
CONECT      CAE    3 CAJ  CAF  H2
CONECT      CAF    3 CAE  CAK  H3
CONECT      CAK    3 CAF  CAZ  H4
CONECT      CAZ    3 CAK  CAY  CAX
CONECT      CAY    3 CAJ  CAZ  CAL
CONECT      CAL    3 CAY  CAG  H5
CONECT      CAG    3 CAL  NAT  H6
CONECT      NAT    2 CAG  CAX
CONECT      CAX    3 CAZ  NAT  NBB
CONECT      NBB    3 CAX  CAS  CAR
CONECT      CAS    4 NBB  CAQ  H7   H8
CONECT      CAQ    4 CAS  NBA  H9   H10
CONECT      CAR    4 NBB  CAP  H11  H12
CONECT      CAP    4 CAR  NBA  H13  H14
CONECT      NBA    3 CAQ  CAP  CAO
CONECT      CAO    4 NBA  CAM  H16  H17
CONECT      CAM    4 CAO  CAN  H18  H19
CONECT      CAN    4 CAM  NAU  H20  H21
CONECT      NAU    3 CAN  CAV  H22
CONECT      CAV    3 NAU  OAA  CAW
CONECT      OAA    1 CAV
CONECT      CAW    3 CAV  CAH  CAI
CONECT      CAH    3 CAW  CAC  H23
CONECT      CAC    3 CAH  CAB  H24
CONECT      CAB    3 CAC  CAD  H25
CONECT      CAD    3 CAB  CAI  H26
CONECT      CAI    3 CAW  CAD  H27
CONECT      H1     1 CAJ
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAG
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 NAU
CONECT      H23    1 CAH
CONECT      H24    1 CAC
CONECT      H25    1 CAB
CONECT      H26    1 CAD
CONECT      H27    1 CAI
END   
HET    DU5             54
HETNAM     DU5 ~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzam
HETNAM   2 DU5 ide
FORMUL      DU5    C23 H26 N4 O1

RESIDUE   DU6     41
CONECT      C10    4 C08  N15  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C21  C23  C25
CONECT      C24    3 C19  C23  H7
CONECT      C02    3 C03  C09  N01
CONECT      C03    3 C02  S04  H8
CONECT      C05    3 N01  N06  S04
CONECT      C07    3 C08  N06  H9
CONECT      C08    3 C10  C07  N01
CONECT      C09    2 C02  C11
CONECT      C11    2 C09  C12
CONECT      C12    4 C13  C11  C14  H10
CONECT      C14    4 C13  C12  H11  H12
CONECT      C16    3 N15  N18  O17
CONECT      C19    3 C20  C24  N18
CONECT      C23    3 C22  C24  H13
CONECT      C25    2 C22  N26
CONECT      N01    3 C02  C05  C08
CONECT      N06    2 C05  C07
CONECT      N15    3 C10  C16  H14
CONECT      N18    3 C16  C19  H15
CONECT      N26    1 C25
CONECT      O17    1 C16
CONECT      S04    2 C03  C05
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C03
CONECT      H9     1 C07
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C23
CONECT      H14    1 N15
CONECT      H15    1 N18
END   
HET    DU6             41
HETNAM     DU6 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2
HETNAM   2 DU6 ,1-b][1,3]thiazol-5-yl]methyl]urea
FORMUL      DU6    C19 H15 N5 O1 S1

RESIDUE   DU7     15
CONECT      C4     3 N    N1   N2
CONECT      C3     3 C2   CL   N
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   N2   C
CONECT      CL     1 C3
CONECT      N      2 C4   C3
CONECT      N1     3 C4   H5   H4
CONECT      N2     2 C4   C1
CONECT      C      4 C1   H2   H1   H
CONECT      H3     1 C2
CONECT      H5     1 N1
CONECT      H4     1 N1
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
END   
HET    DU7             15
HETNAM     DU7 4-chloro-6-methylpyrimidin-2-amine
FORMUL      DU7    C5 H6 Cl1 N3

RESIDUE   DU8     43
CONECT      C1     3 N1   N2   H1
CONECT      O1     2 C8   C9
CONECT      C2     3 C3   N1   N5
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C3   N2   N3
CONECT      C5     3 N3   N4   S1
CONECT      C6     4 C7   O2   C9   H2
CONECT      C7     4 C6   C8   O3   H3
CONECT      O2     2 C6   H4
CONECT      C10    4 C8   N6   H5   H6
CONECT      C11    4 C12  S1   H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    3 C12  O4   O5
CONECT      C8     4 O1   C7   C10  H11
CONECT      C9     4 O1   C6   N3   H12
CONECT      N1     2 C1   C2
CONECT      N2     2 C1   C4
CONECT      N3     3 C4   C5   C9
CONECT      N4     2 C3   C5
CONECT      N5     3 C2   H13  H14
CONECT      N6     2 C10  N7
CONECT      N7     2 N6   N8
CONECT      N8     1 N7
CONECT      O3     2 C7   H16
CONECT      O4     2 C13  H17
CONECT      O5     1 C13
CONECT      S1     2 C5   C11
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 O2
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 N5
CONECT      H14    1 N5
CONECT      H16    1 O3
CONECT      H17    1 O4
END   
HET    DU8             43
HETNAM     DU8 3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl
HETNAM   2 DU8 )-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropa
HETNAM   3 DU8 noic acid
FORMUL      DU8    C13 H16 N8 O5 S1

RESIDUE   DU9     72
CONECT      C10    4 C11  C09  C28  C30
CONECT      C11    3 C10  C12  C25
CONECT      C12    3 C11  C14  F13
CONECT      C14    3 C12  C15  H1
CONECT      C15    3 C14  C24  N16
CONECT      C01    4 C02  C37  H2   H3
CONECT      C02    3 C01  C03  C33
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 N05  N07  N32
CONECT      C08    4 C09  N07  H4   H5
CONECT      C09    4 C10  C08  H6   H7
CONECT      C17    4 C18  N16  H8   H9
CONECT      C18    4 C17  C19  O20  H10
CONECT      C19    4 C18  H11  H12  H13
CONECT      C21    4 C22  C23  O20  H14
CONECT      C22    4 C21  H15  H16  H17
CONECT      C23    4 C21  N16  H18  H19
CONECT      C24    3 C15  C25  H20
CONECT      C25    3 C11  C24  N26
CONECT      C27    4 N26  H21  H22  H23
CONECT      C28    3 C10  N26  O29
CONECT      C30    4 C10  C31  H24  H25
CONECT      C31    4 C30  N07  H26  H27
CONECT      C33    3 C02  N32  N34
CONECT      C35    4 N34  H28  H29  H30
CONECT      C36    4 C37  N34  H31  H32
CONECT      C37    4 C01  C36  H33  H34
CONECT      F13    1 C12
CONECT      N05    3 C03  C06  H35
CONECT      N07    3 C06  C08  C31
CONECT      N16    3 C15  C17  C23
CONECT      N26    3 C25  C27  C28
CONECT      N32    2 C06  C33
CONECT      N34    3 C33  C35  C36
CONECT      O04    1 C03
CONECT      O20    2 C18  C21
CONECT      O29    1 C28
CONECT      H1     1 C14
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C37
CONECT      H34    1 C37
CONECT      H35    1 N05
END   
HET    DU9             72
HETNAM     DU9 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-me
HETNAM   2 DU9 thyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyr
HETNAM   3 DU9 ido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-
HETNAM   4 DU9 2-one
FORMUL      DU9    C27 H35 F1 N6 O3

RESIDUE   DUA     62
CONECT      N1     3 C2   C6   C1'
CONECT      O1     2 C3'  HO1
CONECT      C2     3 N1   O2   N3
CONECT      N2     3 C17  C5'  HN2
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 N2   C18  C24  C30
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN3    1 N3
END   
HET    DUA             62
HETNAM     DUA 2',5'-dideoxy-5'-(tritylamino)uridine
FORMUL      DUA    C28 H27 N3 O4

RESIDUE   DUB     13
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C08
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  CL2  C08
CONECT      CL2    1 C06
CONECT      C08    3 C02  C06  O09
CONECT      O09    2 C08  H4
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 O09
END   
HET    DUB             13
HETNAM     DUB 2,6-dichlorophenol
FORMUL      DUB    C6 H4 Cl2 O1

RESIDUE   DUC     14
CONECT      N3     3 C2   C4   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    DUC             14
HETSYN     DUC DIHYDROURACIL
HETNAM     DUC DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      DUC    C4 H6 N2 O2

RESIDUE   DUD     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    DUD             38
HETNAM     DUD DEOXYURIDINE-5'-DIPHOSPHATE
FORMUL      DUD    C9 H14 N2 O11 P2

RESIDUE   DUE     68
CONECT      S2     2 C18  C17
CONECT      S1     4 O6   O1   C1   N2
CONECT      O6     1 S1
CONECT      O1     1 S1
CONECT      C1     3 S1   C13  C2
CONECT      C13    3 C1   O2   C12
CONECT      O2     2 C13  C14
CONECT      C14    3 O2   C15  H1
CONECT      C15    3 C14  C12  H2
CONECT      C12    3 C13  C15  C11
CONECT      C11    3 C12  C3   H3
CONECT      C3     3 C11  C4   C2
CONECT      C4     3 C3   C10  C5
CONECT      C10    3 C4   C9   H4
CONECT      C9     3 C10  C7   H5
CONECT      C7     3 C9   C8   C6
CONECT      C8     4 C7   N1   H6   H7
CONECT      N1     3 C8   H8   H9
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C2     3 C1   C3   H13
CONECT      N2     3 S1   C16  H14
CONECT      C16    3 N2   C19  C17
CONECT      C19    3 C16  C18  H15
CONECT      C18    3 S2   C19  H16
CONECT      C17    3 S2   C16  C20
CONECT      C20    3 C17  O5   N3
CONECT      O5     1 C20
CONECT      N3     3 C20  C21  H17
CONECT      C21    4 N3   C26  C22  H18
CONECT      C26    3 C21  O4   O3
CONECT      O4     2 C26  H19
CONECT      O3     1 C26
CONECT      C22    4 C21  C23  H20  H21
CONECT      C23    4 C22  C24  H22  H23
CONECT      C24    4 C23  N4   H24  H25
CONECT      N4     3 C24  C25  H26
CONECT      C25    3 N4   N6   N5
CONECT      N6     3 C25  H27  H28
CONECT      N5     2 C25  H29
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C2
CONECT      H14    1 N2
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 N3
CONECT      H18    1 C21
CONECT      H19    1 O4
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 N4
CONECT      H27    1 N6
CONECT      H28    1 N6
CONECT      H29    1 N5
END   
HET    DUE             68
HETNAM     DUE (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-
HETNAM   2 DUE 7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carba
HETNAM   3 DUE mimidamido-pentanoic acid
FORMUL      DUE    C26 H28 N6 O6 S2

RESIDUE   DUG     18
CONECT      F      1 C02
CONECT      C02    3 F    C03  C12
CONECT      C03    3 C02  CL   C05
CONECT      CL     1 C03
CONECT      C05    3 C03  C06  H1
CONECT      C06    3 C05  O07  C11
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  C09  H2   H3
CONECT      C09    3 C08  O10  H4
CONECT      O10    1 C09
CONECT      C11    3 C06  C12  H5
CONECT      C12    3 C02  C11  H6
CONECT      H1     1 C05
CONECT      H2     1 C08
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
END   
HET    DUG             18
HETNAM     DUG (3-chloro-4-fluorophenoxy)acetaldehyde
FORMUL      DUG    C8 H6 Cl1 F1 O2

RESIDUE   DUH     40
CONECT      C2     3 C3   C7   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C2   C6   H5
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  F17
CONECT      C12    3 C11  C13  F16
CONECT      C13    3 C12  C14  N20
CONECT      C14    3 C13  C15  F19
CONECT      C15    3 C10  C14  F18
CONECT      F16    1 C12
CONECT      F17    1 C11
CONECT      F18    1 C15
CONECT      F19    1 C14
CONECT      N20    3 C13  C22  H6
CONECT      C22    3 N20  O23  C25
CONECT      O23    1 C22
CONECT      C25    3 C22  C26  C29
CONECT      C26    3 C25  N27  O34
CONECT      N27    2 C26  N28
CONECT      N28    3 N27  C29  C33
CONECT      C29    3 C25  N28  C30
CONECT      C30    3 C29  C31  H9
CONECT      C31    3 C30  C32  H10
CONECT      C32    3 C31  C33  H11
CONECT      C33    3 N28  C32  H12
CONECT      O34    2 C26  H7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 N20
CONECT      H9     1 C30
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 C33
CONECT      H7     1 O34
END   
HET    DUH             40
HETNAM     DUH 2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-p
HETNAM   2 DUH henyl]pyrazolo[1,5-a]pyridine-3-carboxamide
FORMUL      DUH    C20 H11 F4 N3 O2

RESIDUE   DUI     31
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   N1   O
CONECT      C6     4 N1   C7   C10  H4
CONECT      O1     1 C9
CONECT      O2     1 C10
CONECT      N1     3 C5   C6   C11
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      N2     3 C10  C9   H9
CONECT      N      3 C    H10  H11
CONECT      C      3 C1   N    C12
CONECT      O      1 C5
CONECT      C10    3 C6   O2   N2
CONECT      C11    3 N1   C12  O3
CONECT      C12    3 C4   C    C11
CONECT      C9     3 O1   C8   N2
CONECT      O3     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H10    1 N
CONECT      H11    1 N
END   
HET    DUI             31
HETNAM     DUI 4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1
HETNAM   2 DUI ,3(2H)-dione
FORMUL      DUI    C13 H11 N3 O4

RESIDUE   DUK     35
CONECT      O1     1 C13
CONECT      C13    3 O1   N4   C11
CONECT      N4     3 C13  H1   H2
CONECT      C11    4 C13  C12  S    H3
CONECT      C12    4 C11  H4   H5   H6
CONECT      S      2 C11  C6
CONECT      C6     3 S    N1   N
CONECT      N1     2 C6   C9
CONECT      C9     3 N1   N3   C8
CONECT      N3     3 C9   N2   C2
CONECT      N2     2 N3   C10
CONECT      C10    3 N2   C8   H7
CONECT      C8     3 C9   C10  C7
CONECT      C7     3 C8   O    N
CONECT      O      1 C7
CONECT      N      3 C6   C7   H8
CONECT      C2     3 N3   C    C4
CONECT      C      3 C2   C1   H9
CONECT      C4     3 C2   C5   H10
CONECT      C5     3 C4   C3   H11
CONECT      C3     3 C5   C1   H12
CONECT      C1     3 C    C3   CL
CONECT      CL     1 C1
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C10
CONECT      H8     1 N
CONECT      H9     1 C
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C3
END   
HET    DUK             35
HETNAM     DUK (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazo
HETNAM   2 DUK lo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
FORMUL      DUK    C14 H12 Cl1 N5 O2 S1

RESIDUE   DUL     30
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  C15
CONECT      S14    2 C10  C13
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15 HN17 HN1A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
END   
HET    DUL             30
HETNAM     DUL 5-(3-ethylsulfanylphenyl)thiophene-2-carboxamide
FORMUL      DUL    C13 H13 N1 O1 S2

RESIDUE   DUM      1
END   
HET    DUM              1
HETNAM     DUM DUMMY ATOMS
FORMUL      DUM    X1

RESIDUE   DUN     39
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HA
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      PB     4 O1B  O2B  O3B  N3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      N3A    3 PA   PB   H3A
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
CONECT      H3A    1 N3A
END   
HET    DUN             39
HETSYN     DUN 2,4(1H,3H)-PYRIMIDINEDIONE; 1-[2-DEOXY-5-O-[HYDROXY(PHO
HETSYN   2 DUN SPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-
HETNAM     DUN 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE
FORMUL      DUN    C9 H15 N3 O10 P2

RESIDUE   DUO     64
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C3   C33  C34
CONECT      C3     3 C2   C4   O32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   O31
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C4   C8   C11
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C8   C12  C14
CONECT      C14    3 N13  C15  O30
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  O28
CONECT      C22    3 C17  C21  N23
CONECT      N23    3 C15  C22  H23
CONECT      O24    2 C19  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      O26    2 C20  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O28    2 C21  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      O30    1 C14
CONECT      O31    2 C6   H31
CONECT      O32    1 C3
CONECT      C33    4 C2  H331 H332 H333
CONECT      C34    3 C2   O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  C37
CONECT      C37    4 O36 H371 H372 H373
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 N23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    DUO             64
HETSYN     DUO DUOCARMYCIN A
HETNAM     DUO 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-IND
HETNAM   2 DUO OLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDA
HETNAM   3 DUO CENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      DUO    C26 H27 N3 O8

RESIDUE   DUP     44
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H1
CONECT      O3'    2 C3'  H3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      N3A    3 PA   PB   H3A
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   H3G
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
CONECT      H3A    1 N3A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
END   
HET    DUP             44
HETNAM     DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
FORMUL      DUP    C9 H16 N3 O13 P3

RESIDUE   DUQ     69
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C1  H1'1 H1'2
CONECT      C1     4 C1'  C38  C4'  H1
CONECT      C38    3 C1   N34  O38
CONECT      N34    3 C38  C39  H34
CONECT      C39    4 N34  C40 H391 H392
CONECT      C40    4 C39  O37 H401 H402
CONECT      O37    2 C40  H37
CONECT      O38    1 C38
CONECT      C4'    4 C1   C5' H4'1 H4'2
CONECT      C5'    4 C4'  O1  H5'1 H5'2
CONECT      O1     2 C5'  C17
CONECT      C17    4 O1   C30  C24  C18
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  HA
CONECT      C35    3 C30  C34  H35
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1     1 C1
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H34    1 N34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H37    1 O37
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      HA     1 C34
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DUQ             69
HETSYN     DUQ 5'-TRITYLATED DEOXYURIDINE ANALOGUE
HETNAM     DUQ (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyet
HETNAM   2 DUQ hyl)-4-trityloxy-butanamide
FORMUL      DUQ    C30 H31 N3 O5

RESIDUE   DUR     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    DUR             28
HETNAM     DUR 2'-DEOXYURIDINE
FORMUL      DUR    C9 H12 N2 O5

RESIDUE   DUS     32
CONECT      O7     1 S
CONECT      S      4 O7   O5   O6   O4
CONECT      O5     1 S
CONECT      O6     2 S    H12
CONECT      O4     2 S    C8
CONECT      C8     4 O4   C7   H1   H2
CONECT      C7     4 C8   C    O3   H3
CONECT      C      4 C7   O    C1   H4
CONECT      O      2 C    H5
CONECT      O3     2 C7   C2
CONECT      C2     4 O3   C1   N    H6
CONECT      C1     4 C    C2   H7   H8
CONECT      N      3 C2   C6   C3
CONECT      C6     3 N    C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C5   O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   C3   H11
CONECT      C3     3 N    N1   O2
CONECT      O2     1 C3
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C
CONECT      H5     1 O
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 N1
CONECT      H12    1 O6
END   
HET    DUS             32
HETSYN     DUS 2'-deoxyuridine-5'-monosulfate
HETNAM     DUS 2'-deoxy-5'-O-sulfouridine
FORMUL      DUS    C9 H12 N2 O8 S1

RESIDUE   DUT     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DUT             43
HETNAM     DUT DEOXYURIDINE-5'-TRIPHOSPHATE
FORMUL      DUT    C9 H15 N2 O14 P3

RESIDUE   DUU    101
CONECT      C10    3 N12  C04  O11
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14 H132 H131
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 C22  C16  N18 H171
CONECT      C22    3 C17  N24  O23
CONECT      C26    4 C25  C27 H262 H261
CONECT      C28    3 C27  N30  O29
CONECT      C01    4 C02  C43  N41 H011
CONECT      C02    3 C01  N03  O42
CONECT      C04    4 C10  C05  N03 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  N09 H081 H082
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C15  C17 H161 H162
CONECT      C19    3 N18  N20  N21
CONECT      C25    4 C26  N24 H251 H252
CONECT      C27    4 C26  C28 H272 H271
CONECT      C31    4 C32  N30 H312 H311
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36  C38
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36 H371
CONECT      C38    4 C35  C39 H381 H382
CONECT      C39    3 C38  N41  O40
CONECT      C43    4 C01  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  N47 H461 H462
CONECT      N03    3 C02  C04 H031
CONECT      N09    3 C08  H2   H1
CONECT      N18    3 C17  C19 H181
CONECT      N20    3 C19  H3  H201
CONECT      N21    2 C19 H212
CONECT      N24    3 C22  C25 H241
CONECT      N30    3 C28  C31 H301
CONECT      N41    3 C01  C39 H411
CONECT      N47    3 C46  H4  H471
CONECT      O11    1 C10
CONECT      O23    1 C22
CONECT      O29    1 C28
CONECT      O40    1 C39
CONECT      O42    1 C02
CONECT     H121    1 N12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H031    1 N03
CONECT      H2     1 N09
CONECT      H1     1 N09
CONECT     H181    1 N18
CONECT      H3     1 N20
CONECT     H201    1 N20
CONECT     H241    1 N24
CONECT     H301    1 N30
CONECT     H411    1 N41
CONECT      H4     1 N47
CONECT     H471    1 N47
CONECT     H212    1 N21
END   
HET    DUU            101
HETNAM     DUU 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,
HETNAM   2 DUU 16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabi
HETNAM   3 DUU cyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
FORMUL      DUU    C32 H54 N10 O5

RESIDUE   DUV     21
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   H1
CONECT      C4     4 C2   C5   C10  H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   H9
CONECT      C10    3 C4   O11  H10
CONECT      O11    1 C10
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    DUV             21
HETNAM     DUV (2R)-2-methanoylhept-6-ynoic acid
FORMUL      DUV    C8 H10 O3

RESIDUE   DUW     23
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   H1
CONECT      C4     4 C2   C5   C12  H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C6   C10  H9
CONECT      C12    3 C4   O13  H10
CONECT      O13    1 C12
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
END   
HET    DUW             23
HETNAM     DUW (2R)-2-methanoyl-3-phenyl-propanoic acid
FORMUL      DUW    C10 H10 O3

RESIDUE   DUX     60
CONECT      F3'    1 C3'
CONECT      C3'    4 F3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  C17
CONECT      C17    4 O5'  C30  C24  C18
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DUX             60
HETSYN     DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURA
HETSYN   2 DUX N-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
FORMUL      DUX    C28 H25 F1 N2 O4

RESIDUE   DUY     79
CONECT      C1     3 C2   OH   N2
CONECT      C2     4 C1   C10  N    H1
CONECT      C3     3 N    O    O3
CONECT      O4     2 C21  H2
CONECT      C5     4 C    H3   H4   H5
CONECT      C6     4 C    H6   H7   H8
CONECT      O6     1 CB
CONECT      C7     4 C    H9   H10  H11
CONECT      C8     4 C9   N    H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C2   C9   H16  H17
CONECT      C15    4 C16  C21  N3   H18
CONECT      C16    4 C15  C17  C20  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C20  H24  H25
CONECT      C20    4 C16  C19  H26  H27
CONECT      C21    3 O4   C15  O5
CONECT      OH     1 C1
CONECT      N      3 C2   C3   C8
CONECT      O      2 C3   C
CONECT      C      4 C5   C6   C7   O
CONECT      O3     1 C3
CONECT      N2     3 C1   CE1  C29
CONECT      CE1    4 N2   CD1  H28  H29
CONECT      CD1    4 CE1  CG   H30  H31
CONECT      CG     4 CD1  CB   CD2  C28
CONECT      CB     3 O6   CG   N3
CONECT      N3     3 C15  CB   H32
CONECT      O5     1 C21
CONECT      CD2    3 CG   CE2  C27
CONECT      CE2    3 CD2  C24  H33
CONECT      C24    3 CE2  C25  H34
CONECT      C25    3 C24  BR1  C26
CONECT      BR1    1 C25
CONECT      C26    3 C25  C27  H35
CONECT      C27    3 CD2  C26  H36
CONECT      C28    4 CG   C29  H37  H38
CONECT      C29    4 N2   C28  H39  H40
CONECT      H1     1 C2
CONECT      H2     1 O4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 CE1
CONECT      H29    1 CE1
CONECT      H30    1 CD1
CONECT      H31    1 CD1
CONECT      H32    1 N3
CONECT      H33    1 CE2
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 C29
END   
HET    DUY             79
HETNAM     DUY (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-p
HETNAM   2 DUY rolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic a
HETNAM   3 DUY cid
FORMUL      DUY    C29 H40 Br1 N3 O6

RESIDUE   DUZ     50
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    3 C5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C25  C29  H30
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H30    1 C30
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DUZ             50
HETNAM     DUZ 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phos
HETNAM   2 DUZ phate)
FORMUL      DUZ    C17 H20 N3 O9 P1

RESIDUE   DV0     98
CONECT      C10    4 C15  C09  N11  H1
CONECT      C15    4 C10  C16  H2   H3
CONECT      C17    4 C16  C18  H4   H5
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C20  C23  N28  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C26    4 C25  N27  H9   H10
CONECT      C01    3 C02  C44  H11
CONECT      C02    3 C01  C03  C42
CONECT      C03    4 C02  N04  H12  H13
CONECT      C05    3 C06  N04  O46
CONECT      C06    4 C05  C07  N08  H14
CONECT      C07    4 C06  H15  H16  H17
CONECT      C09    3 C10  N08  O45
CONECT      C12    3 N11  N13  N14
CONECT      C16    4 C15  C17  H18  H19
CONECT      C18    4 C17  N19  H20  H21
CONECT      C23    4 C22  C24  H22  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C29    3 C31  N28  O30
CONECT      C31    4 C29  C32  N37  H26
CONECT      C32    4 C31  C33  H27  H28
CONECT      C33    4 C32  C34  H29  H30
CONECT      C34    4 C33  C35  H31  H32
CONECT      C35    4 C34  N36  H33  H34
CONECT      C38    3 C40  N37  O39
CONECT      C40    4 C38  C41  H35  H36
CONECT      C41    3 C40  C42  C43
CONECT      C42    3 C02  C41  H37
CONECT      C43    3 C41  C44  H38
CONECT      C44    3 C01  C43  H39
CONECT      N04    3 C03  C05  H40
CONECT      N08    3 C06  C09  H41
CONECT      N11    3 C10  C12  H42
CONECT      N13    2 C12  H43
CONECT      N14    3 C12  H44  H45
CONECT      N19    3 C20  C18  H46
CONECT      N27    3 C26  H47  H48
CONECT      N28    3 C22  C29  H50
CONECT      N36    3 C35  H51  H52
CONECT      N37    3 C31  C38  H54
CONECT      O21    1 C20
CONECT      O30    1 C29
CONECT      O39    1 C38
CONECT      O45    1 C09
CONECT      O46    1 C05
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C01
CONECT      H12    1 C03
CONECT      H13    1 C03
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C42
CONECT      H38    1 C43
CONECT      H39    1 C44
CONECT      H40    1 N04
CONECT      H41    1 N08
CONECT      H42    1 N11
CONECT      H43    1 N13
CONECT      H44    1 N14
CONECT      H45    1 N14
CONECT      H46    1 N19
CONECT      H47    1 N27
CONECT      H48    1 N27
CONECT      H50    1 N28
CONECT      H51    1 N36
CONECT      H52    1 N36
CONECT      H54    1 N37
END   
HET    DV0             98
HETNAM     DV0 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)
HETNAM   2 DV0 -5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,1
HETNAM   3 DV0 6,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-tri
HETNAM   4 DV0 en-8-yl]guanidine
FORMUL      DV0    C31 H52 N10 O5

RESIDUE   DV1     33
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   C3   H2
CONECT      C2     4 C1   O2   C5   H3
CONECT      O2     2 C2   H4
CONECT      C3     4 C1   C4   N1   H5
CONECT      C4     4 C3   O3   S1   H6
CONECT      O3     2 C4   C5
CONECT      C5     4 C2   O3   C6   H7
CONECT      C6     4 C5   O4   H8   H9
CONECT      O4     2 C6   H10
CONECT      N1     2 C3   C7
CONECT      C7     3 N1   S1   N2
CONECT      S1     2 C4   C7
CONECT      N2     3 C7   C8   H11
CONECT      C8     4 N2   C9   H12  H13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   H15  H16
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O4
CONECT      H11    1 N2
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
END   
HET    DV1             33
HETSYN     DV1 Propyleneaminothiazoline
HETNAM     DV1 (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethy
HETNAM   2 DV1 l)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H
HETNAM   3 DV1 }-pyrano[3,2-d][1,3]thiazole-6,7-diol
FORMUL      DV1    C10 H16 N2 O4 S1

RESIDUE   DV2     56
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  OAD  N
CONECT      OAD    1 CAT
CONECT      N      3 CAT  CA   H4
CONECT      CA     4 N    CB   C    H5
CONECT      CB     4 CA   H6   H7   H8
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      NBD    3 C    CAO  CBC
CONECT      CAO    4 NBD  CBA  H9   H10
CONECT      CBA    4 CAO  OAF  CAN  H11
CONECT      OAF    2 CBA  H12
CONECT      CAN    4 CBA  CBC  H13  H14
CONECT      CBC    4 NBD  CAN  CAV  H15
CONECT      CAV    3 CBC  SAG  NAQ
CONECT      SAG    1 CAV
CONECT      NAQ    3 CAV  CAM  H16
CONECT      CAM    4 NAQ  CAX  H17  H18
CONECT      CAX    3 CAM  CAI  CAH
CONECT      CAI    3 CAX  CAK  H19
CONECT      CAK    3 CAI  CAY  H20
CONECT      CAH    3 CAX  CAJ  H21
CONECT      CAJ    3 CAH  CAY  H22
CONECT      CAY    3 CAK  CAJ  CAZ
CONECT      CAZ    3 CAY  SAS  CAW
CONECT      SAS    2 CAZ  CAL
CONECT      CAL    3 SAS  NAP  H23
CONECT      NAP    2 CAL  CAW
CONECT      CAW    3 CAZ  NAP  CAB
CONECT      CAB    4 CAW  H24  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CBA
CONECT      H12    1 OAF
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CBC
CONECT      H16    1 NAQ
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
CONECT      H23    1 CAL
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
END   
HET    DV2             56
HETNAM     DV2 ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thia
HETNAM   2 DV2 zol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrroli
HETNAM   3 DV2 din-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide
FORMUL      DV2    C21 H26 N4 O3 S2

RESIDUE   DV3     23
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  SP3  OP2  OP3
CONECT      SP3    2 P    H1
CONECT      OP2    1 P
CONECT      OP3    2 P    H2
CONECT      C2'    4 C1'  C3'  H3   H4
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  H8   H9
CONECT      C3'    4 C2'  C4'  O3'  H10
CONECT      O3'    2 C3'  H11
CONECT      H1     1 SP3
xxCONECT      H2     1 OP3
CONECT      H3     1 C2'
CONECT      H4     1 C2'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C1'
CONECT      H9     1 C1'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
END   
HET    DV3             23
HETNAM     DV3 1,4-anhydro-2-deoxy-5-O-thiophosphono-D-erythro-pentito
HETNAM   2 DV3 l
FORMUL      DV3    C5 H11 O5 P1 S1

RESIDUE   DV4     62
CONECT      C15    3 C16  N13  N31
CONECT      C20    4 C21  C19 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    3 C21  N24  O23
CONECT      C26    3 C25  C27 H261
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  N04  O03
CONECT      C05    3 C06  C34  N04
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  N32
CONECT      C08    3 C07  N10  O09
CONECT      C11    3 C12  N10  N31
CONECT      C12    3 C11  N13 H121
CONECT      C14    4 N13 H142 H141 H143
CONECT      C16    3 C15  N18  O17
CONECT      C19    4 C20  N18 H191 H192
CONECT      C25    3 C26  C30  N24
CONECT      C27    3 C26  N28 H271
CONECT      C29    4 N28 H293 H292 H291
CONECT      C30    3 C25  N28 H301
CONECT      C33    4 N32 H331 H333 H332
CONECT      C34    3 C05  N32 H341
CONECT      N04    3 C02  C05 H041
CONECT      N10    3 C08  C11 H101
CONECT      N13    3 C15  C12  C14
CONECT      N18    3 C16  C19 H181
CONECT      N24    3 C22  C25 H241
CONECT      N28    3 C27  C29  C30
CONECT      N31    2 C15  C11
CONECT      N32    3 C07  C33  C34
CONECT      O03    1 C02
CONECT      O09    1 C08
CONECT      O17    1 C16
CONECT      O23    1 C22
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H061    1 C06
CONECT     H121    1 C12
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H271    1 C27
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H041    1 N04
CONECT     H101    1 N10
CONECT     H181    1 N18
CONECT     H241    1 N24
END   
HET    DV4             62
HETNAM     DV4 4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amin
HETNAM   2 DV4 o}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxo
HETNAM   3 DV4 butyl}-1H-imidazole-2-carboxamide
FORMUL      DV4    C22 H28 N8 O4

RESIDUE   DV5     56
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  OAD  NAR
CONECT      OAD    1 CAT
CONECT      NAR    3 CAT  CBB  H4
CONECT      CBB    4 NAR  CAC  CAV  H5
CONECT      CAC    4 CBB  H6   H7   H8
CONECT      CAV    3 CBB  SAG  N
CONECT      SAG    1 CAV
CONECT      N      3 CAV  CD2  CA
CONECT      CD2    4 N    CG   H9   H10
CONECT      CG     4 CD2  OD1  CB   H11
CONECT      OD1    2 CG   H12
CONECT      CB     4 CG   CA   H13  H14
CONECT      CA     4 N    CB   C    H15
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    CAM  H16
CONECT      CAM    4 NAQ  CAX  H17  H18
CONECT      CAX    3 CAM  CAI  CAH
CONECT      CAI    3 CAX  CAK  H19
CONECT      CAK    3 CAI  CAY  H20
CONECT      CAH    3 CAX  CAJ  H21
CONECT      CAJ    3 CAH  CAY  H22
CONECT      CAY    3 CAK  CAJ  CAZ
CONECT      CAZ    3 CAY  SAS  CAW
CONECT      SAS    2 CAZ  CAL
CONECT      CAL    3 SAS  NAP  H23
CONECT      NAP    2 CAL  CAW
CONECT      CAW    3 CAZ  NAP  CAB
CONECT      CAB    4 CAW  H24  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAR
CONECT      H5     1 CBB
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CD2
CONECT      H10    1 CD2
CONECT      H11    1 CG
CONECT      H12    1 OD1
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CA
CONECT      H16    1 NAQ
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
CONECT      H23    1 CAL
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
END   
HET    DV5             56
HETNAM     DV5 (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}
HETNAM   2 DV5 -[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidan
HETNAM   3 DV5 yl-pyrrolidine-2-carboxamide
FORMUL      DV5    C21 H26 N4 O3 S2

RESIDUE   DV6     34
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    4 N02  H4   H5   H6
CONECT      C04    4 N02  H7   H8   H9
CONECT      C05    4 C06  C09  N02  H10
CONECT      C06    3 C05  O07  O08
CONECT      C09    4 C05  C10  H11  H12
CONECT      C10    3 C09  C11  N23
CONECT      C13    4 N12  S14  N23  H14
CONECT      N02    4 C01  C03  C04  C05
CONECT      O07    1 C06
CONECT      O08    2 C06  H15
CONECT      C11    3 C10  N12  H16
CONECT      N12    3 C13  C11  H18
CONECT      S14    2 C13  S15
CONECT      S15    2 S14  H20
CONECT      N23    3 C10  C13  H21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H14    1 C13
CONECT      H15    1 O08
CONECT      H16    1 C11
CONECT      H18    1 N12
CONECT      H20    1 S15
CONECT      H21    1 N23
END   
HET    DV6             34
HETNAM     DV6 [(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-
HETNAM   2 DV6 yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-a
HETNAM   3 DV6 zanium
FORMUL      DV6    C9 H18 N3 O2 S2 1+

RESIDUE   DV7     32
CONECT      C      3 O    CA   O1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   CE2  CE1
CONECT      CE2    3 CD   CZ3  CZ2
CONECT      CZ3    3 CE2  CH2  H10
CONECT      CH2    3 CZ3  CT   H11
CONECT      CT     3 CH2  OI   CH1
CONECT      OI     2 CT   H12
CONECT      CH1    3 CT   CZ2  H13
CONECT      CZ2    3 CE2  CH1  OH1
CONECT      OH1    2 CZ2  CZ1
CONECT      CZ1    3 OH1  CE1  OH2
CONECT      CE1    3 CD   CZ1  H14
CONECT      OH2    1 CZ1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CZ3
CONECT      H11    1 CH2
CONECT      H12    1 OI
CONECT      H13    1 CH1
CONECT      H14    1 CE1
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    DV7             32
HETSYN     DV7 (2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)bu
HETSYN   2 DV7 tanoic acid
HETNAM     DV7 L-(7-hydroxycoumarin-4-yl)ethylglycine
FORMUL      DV7    C13 H13 N1 O5

RESIDUE   DV8     56
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  OAD  NAR
CONECT      OAD    1 CAT
CONECT      NAR    3 CAT  CBB  H4
CONECT      CBB    4 NAR  CAC  CAV  H5
CONECT      CAC    4 CBB  H6   H7   H8
CONECT      CAV    3 CBB  SAG  NBD
CONECT      SAG    1 CAV
CONECT      NBD    3 CAV  CAO  CBC
CONECT      CAO    4 NBD  CBA  H9   H10
CONECT      CBA    4 CAO  OAE  CAN  H11
CONECT      OAE    2 CBA  H12
CONECT      CAN    4 CBA  CBC  H13  H14
CONECT      CBC    4 NBD  CAN  CAU  H15
CONECT      CAU    3 CBC  SAF  NAQ
CONECT      SAF    1 CAU
CONECT      NAQ    3 CAU  CAM  H16
CONECT      CAM    4 NAQ  CAX  H17  H18
CONECT      CAX    3 CAM  CAI  CAH
CONECT      CAI    3 CAX  CAK  H19
CONECT      CAK    3 CAI  CAY  H20
CONECT      CAH    3 CAX  CAJ  H21
CONECT      CAJ    3 CAH  CAY  H22
CONECT      CAY    3 CAK  CAJ  CAZ
CONECT      CAZ    3 CAY  SAS  CAW
CONECT      SAS    2 CAZ  CAL
CONECT      CAL    3 SAS  NAP  H23
CONECT      NAP    2 CAL  CAW
CONECT      CAW    3 CAZ  NAP  CAB
CONECT      CAB    4 CAW  H24  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAR
CONECT      H5     1 CBB
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CBA
CONECT      H12    1 OAE
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CBC
CONECT      H16    1 NAQ
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAI
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
CONECT      H23    1 CAL
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
END   
HET    DV8             56
HETNAM     DV8 ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thia
HETNAM   2 DV8 zol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrroli
HETNAM   3 DV8 din-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide
FORMUL      DV8    C21 H26 N4 O2 S3

RESIDUE   DV9     26
CONECT      CA     4 C    CB   N    H40
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG   H42  H41
CONECT      CG     4 CB   CD   H43  H44
CONECT      CD     3 CG   C45  OE1
CONECT      C45    4 CD   F01  F02  P01
CONECT      F01    1 C45
CONECT      F02    1 C45
CONECT      N      3 CA   H2   H3
CONECT      O      1 C
CONECT      OE1    1 CD
CONECT      O14    2 P01  H59
CONECT      O15    1 P01
CONECT      O16    2 P01  H4
CONECT      P01    4 C45  O14  O15  O16
CONECT      H40    1 CA
CONECT      H42    1 CB
CONECT      H41    1 CB
CONECT      H43    1 CG
CONECT      H44    1 CG
CONECT      H2     1 N
CONECT      H3     1 N
xxCONECT      H59    1 O14
xxCONECT      H4     1 O16
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    DV9             26
HETNAM     DV9 (2S)-2-azanyl-6,6-bis(fluoranyl)-5-oxidanylidene-6-phos
HETNAM   2 DV9 phono-hexanoic acid
FORMUL      DV9    C6 H10 F2 N1 O6 P1

RESIDUE   DVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    DVA             19
HETNAM     DVA D-VALINE
FORMUL      DVA    C5 H11 N1 O2

RESIDUE   DVC     27
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N3   C4   C3M
CONECT      N3     3 C3   HN3 HN3A
CONECT      C4     4 C3   O4   C5   O41
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      O41    2 C4  HO41
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT     HO41    1 O41
END   
HET    DVC             27
HETNAM     DVC (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
FORMUL      DVC    C7 H15 N1 O4

RESIDUE   DVD     63
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     3 C7   C39  N5
CONECT      C11    3 C12  C17  N10
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N10  N9
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C19  N14
CONECT      N2     3 C3   C1   C39
CONECT      C3     4 C4   N2   H6   H7
CONECT      C1     4 N2   H8   H9   H10
CONECT      C17    3 C11  N15  O18
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  N27
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  O26  H14  H15
CONECT      C28    3 C30  N27  O29
CONECT      C30    3 C28  C31  S38
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H18
CONECT      C34    3 C33  C35  H19
CONECT      C35    3 C34  C36  H20
CONECT      C36    3 C35  C37  H21
CONECT      C37    3 C32  C36  S38
CONECT      C39    4 C6   N2   H22  H23
CONECT      N10    3 C11  C8   H24
CONECT      N14    2 C13  N15
CONECT      N15    3 C17  N14  H16
CONECT      N27    3 C23  C28  H25
CONECT      N5     3 C4   C6   N9
CONECT      N9     2 C8   N5
CONECT      O18    1 C17
CONECT      O26    2 C25  H26
CONECT      O29    1 C28
CONECT      S38    2 C30  C37
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H17    1 C31
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C39
CONECT      H23    1 C39
CONECT      H24    1 N10
CONECT      H16    1 N15
CONECT      H25    1 N27
CONECT      H26    1 O26
END   
HET    DVD             63
HETNAM     DVD N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydro
HETNAM   2 DVD pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyr
HETNAM   3 DVD idazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
FORMUL      DVD    C27 H25 N7 O3 S1

RESIDUE   DVE     81
CONECT      C3     4 C2   H1   H2   H3
CONECT      C2     4 C3   C4   C1   C12
CONECT      C4     4 C2   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   O8   C9   H8
CONECT      O8     2 C6   H9
CONECT      C9     4 C6   C11  C1   H10
CONECT      C11    4 C9   H11  H12  H13
CONECT      C1     4 C2   C9   C15  H14
CONECT      C15    4 C1   C14  H15  H16
CONECT      C14    4 C15  C13  H17  H18
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C2   C13  C21
CONECT      C21    4 C12  C20  H19  H20
CONECT      C20    4 C21  C18  H21  H22
CONECT      C18    4 C20  C19  C16  C22
CONECT      C19    4 C18  H23  H24  H25
CONECT      C16    4 C13  C18  C17  C35
CONECT      C17    4 C16  H26  H27  H28
CONECT      C35    4 C16  C34  H29  H30
CONECT      C34    4 C35  C22  H31  H32
CONECT      C22    4 C18  C34  C24  H33
CONECT      C24    4 C22  C33  C26  H34
CONECT      C33    4 C24  H35  H36  H37
CONECT      C26    4 C24  C27  H38  H39
CONECT      C27    4 C26  C28  H40  H41
CONECT      C28    3 C27  C32  C29
CONECT      C32    3 C28  H43  H44
CONECT      C29    4 C28  C31  C30  H46
CONECT      C31    4 C29  H47  H48  H49
CONECT      C30    4 C29  H50  H51  H52
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 O8
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C1
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C22
CONECT      H34    1 C24
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      H40    1 C27
CONECT      H41    1 C27
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H46    1 C29
CONECT      H47    1 C31
CONECT      H48    1 C31
CONECT      H49    1 C31
CONECT      H50    1 C30
CONECT      H51    1 C30
CONECT      H52    1 C30
END   
HET    DVE             81
HETNAM     DVE Obtusifoliol
FORMUL      DVE    C30 H50 O1

RESIDUE   DVF     50
CONECT      C1     4 C2   C3   C    H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     3 C1   C8   C4
CONECT      C7     3 C8   C6   H5
CONECT      C8     3 C3   C7   H6
CONECT      C9     3 C4   N4   N
CONECT      C10    3 N    C17  N1
CONECT      C11    4 C12  N1   H7   H8
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  N2   H12
CONECT      C19    3 C20  N3   H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  N4   C17
CONECT      C      4 C1   H15  H16  H17
CONECT      C6     3 C7   C5   H18
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C3   C9   C5
CONECT      N4     2 C9   C21
CONECT      N      2 C9   C10
CONECT      C17    3 C10  C21  N3
CONECT      N3     3 C19  C17  C18
CONECT      C18    4 N3   H20  H21  H22
CONECT      N1     3 C10  C11  H23
CONECT      N2     2 C12  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C6
CONECT      H19    1 C5
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 N1
END   
HET    DVF             50
HETNAM     DVF 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmeth
HETNAM   2 DVF yl)pyrrolo[3,2-d]pyrimidin-4-amine
FORMUL      DVF    C22 H23 N5

RESIDUE   DVG     23
CONECT      O3     2 C3   V02
CONECT      C3     4 O3   C2   H32  H31
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     3 C2   V02  V06
CONECT      C1     4 C2   O1   H12  H11
CONECT      O1     2 C1   HO1
CONECT      O01    2 V02 H011
CONECT      O03    2 V02  H1
CONECT      V06    4 O2   O07  O08  O09
CONECT      O07    2 V06  H3
CONECT      O08    2 V06  H4
CONECT      O09    2 V02  V06
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H2     1 C2
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      HO1    1 O1
CONECT     H011    1 O01
CONECT      H1     1 O03
CONECT      H3     1 O07
CONECT      H4     1 O08
END   
HET    DVG             23
HETNAM     DVG Divanadate Glycerol ester
FORMUL      DVG    C3 H10 O8 V2

RESIDUE   DVH     24
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   C7   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C1   C5   O2   H9
CONECT      C7     3 C4   C8   H10
CONECT      C8     3 C7   H11  H12
CONECT      O1     2 C1   H13
CONECT      O2     2 C6   H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 O1
CONECT      H14    1 O2
END   
HET    DVH             24
HETNAM     DVH (1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
FORMUL      DVH    C8 H14 O2

RESIDUE   DVJ     66
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     3 C7   N5   C40
CONECT      C11    3 C12  N10  C17
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   N9   N10
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  N14  C19
CONECT      N2     3 C3   C1   C40
CONECT      C3     4 C4   N2   H6   H7
CONECT      C1     4 N2   H8   H9   H10
CONECT      N5     3 C4   C6   N9
CONECT      N9     2 C8   N5
CONECT      N10    3 C11  C8   H11
CONECT      N14    2 C13  N15
CONECT      N15    3 N14  C17  H16
CONECT      C17    3 C11  N15  O18
CONECT      O18    1 C17
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  N28
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  C26  H15  H17
CONECT      C26    4 C25  O27  H18  H19
CONECT      O27    2 C26  H20
CONECT      N28    3 C23  C29  H21
CONECT      C29    3 N28  O30  C31
CONECT      O30    1 C29
CONECT      C31    3 C29  C32  S39
CONECT      C32    3 C31  C33  H22
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H23
CONECT      C35    3 C34  C36  H24
CONECT      C36    3 C35  C37  H25
CONECT      C37    3 C36  C38  H26
CONECT      C38    3 C33  C37  S39
CONECT      S39    2 C31  C38
CONECT      C40    4 C6   N2   H27  H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N10
CONECT      H16    1 N15
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 O27
CONECT      H21    1 N28
CONECT      H22    1 C32
CONECT      H23    1 C34
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C40
CONECT      H28    1 C40
END   
HET    DVJ             66
HETNAM     DVJ N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydr
HETNAM   2 DVJ opyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropy
HETNAM   3 DVJ ridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
FORMUL      DVJ    C28 H27 N7 O3 S1

RESIDUE   DVK     37
CONECT      C1     4 C3   N1   H1   H2
CONECT      C10    4 C8   N3   H3   H4
CONECT      C2     4 C4   N1   H5   H6
CONECT      C3     4 C1   N2   H7   H8
CONECT      C4     4 C2   N2   H9   H10
CONECT      C5     4 C7   N1   H11  H12
CONECT      C6     4 C9   N2   H13  H14
CONECT      C7     4 C5   C8   H15  H16
CONECT      C8     4 C10  C7   H17  H18
CONECT      C9     4 C6   O1   H19  H20
CONECT      N1     3 C1   C2   C5
CONECT      N2     3 C3   C4   C6
CONECT      N3     3 C10  H23  H24
CONECT      O1     2 C9   H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H23    1 N3
CONECT      H24    1 N3
CONECT      H26    1 O1
END   
HET    DVK             37
HETNAM     DVK 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
FORMUL      DVK    C10 H23 N3 O1

RESIDUE   DVL     65
CONECT      C10    3 C15  C08  C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C10  C14  O18
CONECT      C17    4 C12  H2   H3   H4
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    4 C27  C31  O33  H8
CONECT      C28    4 C27  C29  O35  H9
CONECT      C01    3 C02  C06  H10
CONECT      C02    3 C01  C03  H11
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  H13
CONECT      C08    3 C10  N09  S07
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  C37
CONECT      C19    4 C20  O18  H15  H16
CONECT      C23    3 C22  C24  O16
CONECT      C25    3 C20  C24  H17
CONECT      C27    4 C26  C28  O34  H18
CONECT      C29    4 C28  O16  O30  H19
CONECT      C31    4 C26  C32  O30  H20
CONECT      C32    4 C31  O36  H21  H22
CONECT      C37    3 C14  O38  H23
CONECT      N09    2 C05  C08
CONECT      O16    2 C23  C29
CONECT      O18    2 C15  C19
CONECT      O30    2 C29  C31
CONECT      O33    2 C26  H24
CONECT      O34    2 C27  H25
CONECT      O35    2 C28  H26
CONECT      O36    2 C32  H27
CONECT      O38    1 C37
CONECT      S07    2 C04  C08
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C06
CONECT      H14    1 C11
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C37
CONECT      H24    1 O33
CONECT      H25    1 O34
CONECT      H26    1 O35
CONECT      H27    1 O36
END   
HET    DVL             65
HETNAM     DVL 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{
HETNAM   2 DVL R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-
HETNAM   3 DVL yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde
FORMUL      DVL    C28 H27 N1 O8 S1

RESIDUE   DVM     73
CONECT      C13    4 C23  O53  O62  H1
CONECT      N21    3 C21  H2   H3
CONECT      C22    4 C12  C32  H5   H6
CONECT      C23    4 C13  C33  O23  H7
CONECT      C42    4 C32  C52  O11  H8
CONECT      C      3 O    CH3  N32
CONECT      O      1 C
CONECT      CH3    4 C    H9   H10  H11
CONECT      C11    4 C21  O11  O51  H12
CONECT      C12    4 C22  C62  N12  H13
CONECT      C21    4 N21  C11  C31  H14
CONECT      C31    4 C21  C41  H15  H16
CONECT      C32    4 C22  C42  N32  H17
CONECT      C33    4 C23  C43  N33  H18
CONECT      C41    3 C31  C51  H19
CONECT      C43    4 C33  C53  C83  O43
CONECT      C51    3 C41  C61  O51
CONECT      C52    4 C42  C62  O52  H22
CONECT      C53    4 C43  O53  H23  H24
CONECT      C61    4 C51  N61  H25  H26
CONECT      C62    4 C12  C52  O62  H27
CONECT      C83    4 C43  H28  H29  H30
CONECT      C93    4 N33  H31  H32  H33
CONECT      N12    3 C12  H34  H35
CONECT      N32    3 C    C32  H37
CONECT      N33    3 C33  C93  H38
CONECT      N61    3 C61  H40  H41
CONECT      O11    2 C42  C11
CONECT      O23    2 C23  H43
CONECT      O43    2 C43  H44
CONECT      O51    2 C11  C51
CONECT      O52    2 C52  H45
CONECT      O53    2 C13  C53
CONECT      O62    2 C13  C62
CONECT      H1     1 C13
CONECT      H2     1 N21
CONECT      H3     1 N21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C42
CONECT      H9     1 CH3
CONECT      H10    1 CH3
CONECT      H11    1 CH3
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C21
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C41
CONECT      H22    1 C52
CONECT      H23    1 C53
CONECT      H24    1 C53
CONECT      H25    1 C61
CONECT      H26    1 C61
CONECT      H27    1 C62
CONECT      H28    1 C83
CONECT      H29    1 C83
CONECT      H30    1 C83
CONECT      H31    1 C93
CONECT      H32    1 C93
CONECT      H33    1 C93
CONECT      H34    1 N12
CONECT      H35    1 N12
CONECT      H37    1 N32
CONECT      H38    1 N33
CONECT      H40    1 N61
CONECT      H41    1 N61
CONECT      H43    1 O23
CONECT      H44    1 O43
CONECT      H45    1 O52
END   
HET    DVM             73
HETSYN     DVM N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(amin
HETSYN   2 DVM omethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C
HETSYN   3 DVM -methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-
HETSYN   4 DVM hydroxycyclohexyl]acetamide
HETNAM     DVM acetylsisomicin
FORMUL      DVM    C21 H39 N5 O8

RESIDUE   DVN     64
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C2'  C4'  H2
CONECT      C2'    4 C3'  O2'  C1'  H3
CONECT      O2'    2 C2'  H4
CONECT      C1'    4 C2'  O1'  O4'  H5
CONECT      O1'    2 C1'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  PBM
CONECT      PBM    4 O5'  OAK  OAC  OAY
CONECT      OAK    2 PBM  H10
CONECT      OAC    1 PBM
CONECT      OAY    2 PBM  PBN
CONECT      PBN    4 OAY  OAL  OAD  OAU
CONECT      OAL    2 PBN  H11
CONECT      OAD    1 PBN
CONECT      OAU    2 PBN  CAP
CONECT      CAP    4 OAU  CBH  H12  H13
CONECT      CBH    4 CAP  OAW  CBF  H14
CONECT      OAW    2 CBH  CBJ
CONECT      CBF    4 CBH  OAH  CBI  H15
CONECT      OAH    2 CBF  H16
CONECT      CBI    4 CBF  OAX  CBJ  H17
CONECT      OAX    2 CBI  PBL
CONECT      PBL    4 OAX  OAI  OAJ  OAB
CONECT      OAI    2 PBL  H18
CONECT      OAJ    1 PBL
CONECT      OAB    2 PBL  H19
CONECT      CBJ    4 OAW  CBI  N9   H20
CONECT      N9     3 CBJ  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 O3'
CONECT      H2     1 C3'
CONECT      H3     1 C2'
CONECT      H4     1 O2'
CONECT      H5     1 C1'
CONECT      H6     1 O1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
xxCONECT      H10    1 OAK
xxCONECT      H11    1 OAL
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CBH
CONECT      H15    1 CBF
CONECT      H16    1 OAH
CONECT      H17    1 CBI
xxCONECT      H18    1 OAI
xxCONECT      H19    1 OAB
CONECT      H20    1 CBJ
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    DVN             64
HETNAM     DVN [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos
HETNAM   2 DVN phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,
HETNAM   3 DVN 3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrog
HETNAM   4 DVN en phosphate
FORMUL      DVN    C15 H24 N5 O17 P3

RESIDUE   DVO     35
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   O2   O3
CONECT      C11    3 C10  N2   O4
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C2   H5
CONECT      C9     3 N1   C3   O6
CONECT      C10    4 C11  C12  C13  N1
CONECT      C12    4 C10  H6   H7   H8
CONECT      C13    4 C14  C10  H9   H10
CONECT      N1     3 C9   C10  C1
CONECT      N2     3 C11  C15  H11
CONECT      C3     3 C4   C9   C2
CONECT      C1     3 N1   C2   O1
CONECT      C15    3 C14  N2   O5
CONECT      C2     3 C8   C3   C1
CONECT      O1     1 C1
CONECT      O2     1 C6
CONECT      O3     2 C6   H12
CONECT      O4     1 C11
CONECT      O5     1 C15
CONECT      O6     1 C9
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 N2
CONECT      H12    1 O3
END   
HET    DVO             35
HETNAM     DVO 2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3
HETNAM   2 DVO -dihydro-1H-isoindole-5-carboxylic acid
FORMUL      DVO    C15 H12 N2 O6

RESIDUE   DVP     56
CONECT      CAY    4 OAX HAY1 HAY2 HAY3
CONECT      OAX    2 CAY  CAW
CONECT      CAW    3 OAX  OBF  CAV
CONECT      OBF    1 CAW
CONECT      CAV    4 CAW  CAU  CAI  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  NAG HAT1 HAT2
CONECT      CAI    4 CAV  CAH HAI1 HAI2
CONECT      CAH    4 CAI  NAG HAH1 HAH2
CONECT      NAG    3 CAT  CAH  CAF
CONECT      CAF    3 NAG  OAA  CAE
CONECT      OAA    1 CAF
CONECT      CAE    3 CAF  CAS  CAD
CONECT      CAS    3 CAE  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAQ  HAC
CONECT      CAQ    3 CAR  CAC  N10
CONECT      N10    3 CAQ  C9   H10
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     3 C9   C7   N5
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C6   C4A
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DVP             56
HETSYN     DVP 1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}
HETSYN   2 DVP -PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER
HETNAM     DVP METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BE
HETNAM   2 DVP NZOYL)PIPERIDINE-4-CARBOXYLATE
FORMUL      DVP    C21 H24 N8 O3

RESIDUE   DVQ     30
CONECT      C05    4 C07  N03 H052 H051
CONECT      C06    4 C08  N03 H062 H061
CONECT      C07    4 C05  N04 H072 H071
CONECT      C08    4 C06  N04 H082 H081
CONECT      C09    4 C11  N03 H092 H091
CONECT      C10    4 C12  N04 H102 H101
CONECT      C11    4 C09  O01 H112 H111
CONECT      C12    4 C10  O02 H121 H122
CONECT      N03    3 C05  C06  C09
CONECT      N04    3 C07  C08  C10
CONECT      O01    2 C11 H011
CONECT      O02    2 C12 H021
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H011    1 O01
CONECT     H021    1 O02
END   
HET    DVQ             30
HETNAM     DVQ 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
FORMUL      DVQ    C8 H18 N2 O2

RESIDUE   DVR     41
CONECT      S1     4 C2   O1A  O1B  HS1
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   N5   C4A
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   ND2
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   O8   HC8
CONECT      C9     3 C7   CG   HC9
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N12  O12
CONECT      N12    3 C12 H121 H122
CONECT      O12    1 C12
CONECT      O8     1 C8
CONECT      C4A    3 C4   O4A  O4B
CONECT      O4A    2 C4A  HXT
CONECT      O4B    1 C4A
CONECT      O1A    1 S1
CONECT      O1B    1 S1
CONECT      CG     3 C9   CD1  ND2
CONECT      CD1    3 CG   CE1  HD1
CONECT      ND2    3 C6   CG   CE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 ND2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HCZ
CONECT      HS1    1 S1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN5    1 N5
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      HXT    1 O4A
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HCZ    1 CZ
END   
HET    DVR             41
HETNAM     DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIEN
HETNAM   2 DVR YLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
FORMUL      DVR    C16 H15 N3 O6 S1

RESIDUE   DVT     38
CONECT      O28    1 V10
CONECT      O18    2 V10  V3
CONECT      O15    2 V10  V1
CONECT      O5     1 V1
CONECT      O27    2 V10  V9
CONECT      O4     2 V1   V9
CONECT      O8     3 V9   V7   V2
CONECT      O26    1 V9
CONECT      O24    3 V9   V7   V8
CONECT      O11    2 V7   V5
CONECT      O25    1 V7
CONECT      O21    2 V7   V6
CONECT      O19    2 V6   V4
CONECT      O22    1 V6
CONECT      O6     2 V6   V5
CONECT      O20    2 V6   V8
CONECT      O23    2 V10  V8
CONECT      O14    1 V5
CONECT      O7     2 V5   V2
CONECT      O1     2 V1   V2
CONECT      O17    3 V8   V4   V3
CONECT      O13    2 V5   V4
CONECT      O12    1 V4
CONECT      O9     3 V2   V4   V3
CONECT      O3     2 V1   V3
CONECT      O10    1 V3
END   
HET    DVT             38
HETNAM     DVT DECAVANADATE
FORMUL      DVT    O28 V10 6-

RESIDUE   DVW     71
CONECT      C11    4 C12  PT   H1   H2
CONECT      C12    4 C11  PT   H3   H4
CONECT      C7     3 C6A  C8   H5
CONECT      C6A    3 C7   C6   C10
CONECT      C6     3 C6A  C5   H6
CONECT      C5     3 C6   C4A  H7
CONECT      C4A    3 C5   C4   C1A
CONECT      C4     3 C4A  C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C3   N1   C2A
CONECT      N1     3 PT   C2   C1A
CONECT      C1A    3 C4A  N1   C10
CONECT      C10    3 C6A  C1A  N10
CONECT      N10    3 PT   C10  C9
CONECT      C9     3 N10  C8   C9A
CONECT      C8     3 C7   C9   H10
CONECT      C2A    4 C2   H11  H12  H13
CONECT      C9A    4 C9   H14  H15  H16
CONECT      CA     3 CB   H17  N5
CONECT      CB     3 CA   C52  N2
CONECT      CM1    4 N12  H20  H21  H22
CONECT      N12    3 CM1  C52  C22
CONECT      C52    3 CB   N12  C42
CONECT      C42    3 C52  N3   H23
CONECT      N3     3 PT   C42  C22
CONECT      C22    3 N12  N3   H24
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C8
CONECT      H11    1 C2A
CONECT      H12    1 C2A
CONECT      H13    1 C2A
CONECT      H14    1 C9A
CONECT      H15    1 C9A
CONECT      H16    1 C9A
CONECT      H17    1 CA
CONECT      H20    1 CM1
CONECT      H21    1 CM1
CONECT      H22    1 CM1
CONECT      H23    1 C42
CONECT      H24    1 C22
CONECT      N2     2 CB   N4
CONECT      N4     2 N2   N5
CONECT      N5     3 CA   N4   C1
CONECT      C1     4 N5   C13  O1   H18
CONECT      C13    4 C1   C14  O3   H19
CONECT      C14    4 C13  C15  O2   H25
CONECT      C15    4 C14  C16  O4   H26
CONECT      C16    4 C15  O1   O5   H27
CONECT      O1     2 C1   C16
CONECT      O3     2 C13  H28
CONECT      O2     2 C14  H29
CONECT      O4     2 C15  H30
CONECT      O5     2 C16  H31
CONECT      H18    1 C1
CONECT      H19    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 O3
CONECT      H29    1 O2
CONECT      H30    1 O4
CONECT      H31    1 O5
END   
HET    DVW             71
HETNAM     DVW five-coordinate platinum(II) compound
FORMUL      DVW    C27 H31 N7 O5 Pt1

RESIDUE   DVX     76
CONECT      C10    3 C12  C09  H1
CONECT      C12    3 C10  C13  H2
CONECT      C13    3 C12  C14  N49
CONECT      C14    4 C13  C15  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C16    3 C15  O17  O18
CONECT      C19    4 C20  O18  H7   H8
CONECT      C20    4 C19  C33  O21  H9
CONECT      C22    3 C23  C31  O21
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C27  F26
CONECT      C27    3 C25  C28  C31
CONECT      C28    3 C27  N29  O30
CONECT      B50    4 F51  F52  N06  N49
CONECT      C01    4 C02  H12  H13  H14
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 C03  C05  N06
CONECT      C05    4 C04  H16  H17  H18
CONECT      C07    3 C02  C08  N06
CONECT      C08    3 C07  C09  H19
CONECT      C09    3 C10  C08  N49
CONECT      C31    3 C22  C27  F32
CONECT      C33    3 C20  N34  O48
CONECT      C35    3 C36  C46  N34
CONECT      C36    3 C35  C37  C45
CONECT      C37    3 C36  C38  H21
CONECT      C38    3 C37  C39  H22
CONECT      C39    3 C38  C40  C44
CONECT      C40    4 C39  F41  F42  F43
CONECT      C44    3 C39  C45  H23
CONECT      C45    3 C36  C44  H24
CONECT      C46    3 C35  O48  BR1
CONECT      F26    1 C25
CONECT      F32    1 C31
CONECT      F41    1 C40
CONECT      F42    1 C40
CONECT      F43    1 C40
CONECT      F51    1 B50
CONECT      F52    1 B50
CONECT      N06    3 B50  C04  C07
CONECT      N29    3 C28  H25  H26
CONECT      N34    2 C33  C35
CONECT      N49    3 C13  B50  C09
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      O21    2 C20  C22
CONECT      O30    1 C28
CONECT      O48    2 C33  C46
CONECT      BR1    1 C46
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C05
CONECT      H18    1 C05
CONECT      H19    1 C08
CONECT      H21    1 C37
CONECT      H22    1 C38
CONECT      H23    1 C44
CONECT      H24    1 C45
CONECT      H25    1 N29
CONECT      H26    1 N29
END   
HET    DVX             76
HETNAM     DVX [(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[
HETNAM   2 DVX 5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-y
HETNAM   3 DVX l]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-a
HETNAM   4 DVX zonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,
HETNAM   5 DVX 6,8,10-pentaen-4-yl]propanoate
FORMUL      DVX    C33 H25 B1 Br1 F7 N4 O5

RESIDUE   DVZ     41
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   S81
CONECT      N1     2 C2   C6
CONECT      C1'    4 C2'  N9   O4'  H2
CONECT      C2'    4 C1'  C3'  O2'  H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  N51  H6   H7
CONECT      C82    4 C83  S81  H8   H9
CONECT      C83    3 C82  O31  O32
CONECT      N3     2 C2   C4
CONECT      N51    2 C5'  N52
CONECT      N52    2 N51  N53
CONECT      N53    2 N52  H10
CONECT      N6     3 C6   H11  H12
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      O31    2 C83  H15
CONECT      O32    1 C83
CONECT      O4'    2 C1'  C4'
CONECT      S81    2 C8   C82
CONECT      H1     1 C2
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C82
CONECT      H9     1 C82
CONECT      H10    1 N53
CONECT      H11    1 N6
CONECT      H12    1 N6
CONECT      H13    1 O2'
CONECT      H14    1 O3'
CONECT      H15    1 O31
END   
HET    DVZ             41
HETNAM     DVZ [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-o
HETNAM   2 DVZ xoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-y
HETNAM   3 DVZ l]methylimino-azanylidene-azanium
FORMUL      DVZ    C12 H15 N8 O5 S1 1+

RESIDUE   DW0     49
CONECT      N1     3 C2   C6   CAK
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   CAC
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CAA
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      N10    3 CA0  CAP  CAR
CONECT      CA0    4 N10  CAL  HA0 HA0A
CONECT      CAA    4 N7   HAA HAAA HAAB
CONECT      CAB    4 NAX  HAB HABA HABB
CONECT      CAC    4 N3   HAC HACA HACB
CONECT      CAD    4 NAZ  HAD HADA HADB
CONECT      OAF    1 CAP
CONECT      OAH    1 CAR
CONECT      CAJ    3 NAN  NAX  HAJ
CONECT      CAK    4 N1   CAL  HAK HAKA
CONECT      CAL    4 CA0  CAK  HAL HALA
CONECT      NAN    2 CAJ  CAT
CONECT      CAP    3 N10  OAF  CAV
CONECT      CAR    3 N10  OAH  NAZ
CONECT      CAT    3 NAN  CAV  NAZ
CONECT      CAV    3 CAP  CAT  NAX
CONECT      NAX    3 CAB  CAJ  CAV
CONECT      NAZ    3 CAD  CAR  CAT
CONECT      H8     1 C8
CONECT      HA0    1 CA0
CONECT     HA0A    1 CA0
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    DW0             49
HETSYN     DW0 BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRA
HETSYN   2 DW0 HYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAH
HETSYN   3 DW0 YDRO-1H-PURINE-2,6-DION E
HETNAM     DW0 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PU
HETNAM   2 DW0 RINE-2,6-DIONE)
FORMUL      DW0    C17 H20 N8 O4

RESIDUE   DW1     44
CONECT      O11    1 C10
CONECT      C10    2 O11  RU
CONECT      RU     4 C10  C13  N20  N18
CONECT      C12    3 C13  C17  H12
CONECT      C13    4 RU   C12  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N20    3 RU   C6   C7
CONECT      C6     3 N20  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      N18    3 RU   C22  C21
CONECT      C22    3 N18  C27  C23
CONECT      C27    3 C22  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  O15
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O15    2 C25 HO15
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 N18  C28  C7
CONECT      C7     3 N20  C21  C3
CONECT      C3     3 C4   C7   C2
CONECT      C29    3 C28  C2   C30
CONECT      C2     3 C3   C29  C1
CONECT      C30    3 C29  O8   N19
CONECT      O8     1 C30
CONECT      N19    3 C30  C1  HN19
CONECT      C1     3 C2   N19  O9
CONECT      O9     1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO15    1 O15
CONECT     HN19    1 N19
END   
HET    DW1             44
HETNAM     DW1 Ruthenium pyridocarbazole
FORMUL      DW1    C23 H13 N3 O4 Ru1

RESIDUE   DW2     44
CONECT      O11    1 C10
CONECT      C10    2 O11 RU18
CONECT      C12    4RU18  C13  C17 H121
CONECT      C13    4RU18  C12  C14 H131
CONECT      C14    4RU18  C13  C16 H141
CONECT      C16    4RU18  C14  C17 H161
CONECT      C17    4RU18  C12  C16  H13
CONECT      N21    3RU18  C6   C7
CONECT      C6     3 N21  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      N19    3RU18  C23  C22
CONECT      C23    3 N19  C28  C24
CONECT      C28    3 C23  C27  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  O15
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      O15    2 C26  H15
CONECT      C29    3 C28  C22  C30
CONECT      C22    3 N19  C29  C7
CONECT      C7     3 N21  C22  C3
CONECT      C3     3 C4   C7   C2
CONECT      C30    3 C29  C2   C31
CONECT      C2     3 C3   C30  C1
CONECT      C31    3 C30  O8   N20
CONECT      O8     1 C31
CONECT      N20    3 C31  C1   H20
CONECT      C1     3 C2   N20  O9
CONECT      O9     1 C1
CONECT      H20    1 N20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H15    1 O15
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT      H13    1 C17
END   
HET    DW2             44
HETNAM     DW2 RU-PYRIDOCARBAZOLE-2
FORMUL      DW2    C23 H13 N3 O4 Ru1

RESIDUE   DW3      8
CONECT      C02    3 C03  O01  H1
CONECT      C03    4 C02  O04  H2   H3
CONECT      O01    1 C02
CONECT      O04    2 C03  H4
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 O04
END   
HET    DW3              8
HETNAM     DW3 2-oxidanylethanal
FORMUL      DW3    C2 H4 O2

RESIDUE   DW4     83
CONECT      C33    3 O42  O34  N32
CONECT      O42    1 C33
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  H35  H36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      N18    3 C19  C17  H22
CONECT      C19    4 N18  C20  H23  H24
CONECT      C20    4 C19  N29  H26  H25
CONECT      N29    3 C20  C28  N30
CONECT      O01    1 C02
CONECT      C02    3 O01  C25  N03
CONECT      C25    4 C02  C26  N32  H30
CONECT      C26    4 C25  C27  H31  H32
CONECT      C27    3 C26  C28  N31
CONECT      C28    3 N29  C27  H33
CONECT      N30    2 N29  N31
CONECT      N31    2 C27  N30
CONECT      N32    3 C33  C25  H34
CONECT      N13    3 C14  C12  H16
CONECT      C14    4 N13  C15  C22  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C17    3 N18  C16  O21
CONECT      O21    1 C17
CONECT      C22    4 C14  O23  H27  H28
CONECT      O23    2 C22  H29
CONECT      N03    3 C02  C04  H3
CONECT      C04    4 N03  C12  C05  H4
CONECT      C12    3 N13  C04  O24
CONECT      O24    1 C12
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    4 C05  C11  C07  H7
CONECT      C11    4 C06  C10  H15  H14
CONECT      C10    4 C11  C09  H2   H1
CONECT      C09    4 C10  C08  H13  H12
CONECT      C08    4 C09  C07  H11  H10
CONECT      C07    4 C06  C08  H8   H9
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H22    1 N18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H26    1 C20
CONECT      H25    1 C20
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 N32
CONECT      H16    1 N13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 O23
CONECT      H3     1 N03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H15    1 C11
CONECT      H14    1 C11
CONECT      H2     1 C10
CONECT      H1     1 C10
CONECT      H13    1 C09
CONECT      H12    1 C09
CONECT      H11    1 C08
CONECT      H10    1 C08
CONECT      H8     1 C07
CONECT      H9     1 C07
END   
HET    DW4             83
HETNAM     DW4 benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxyme
HETNAM   2 DW4 thyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2
HETNAM   3 DW4 .1]nonadeca-16(19),17-dien-14-yl]carbamate
FORMUL      DW4    C29 H41 N7 O6

RESIDUE   DW5     35
CONECT      C11    4 PT   H1   H2   H3
CONECT      C12    2 PT   C13
CONECT      C7     3 C6A  C8   H6
CONECT      C6A    3 C7   C6   C10
CONECT      C6     3 C6A  C5   H7
CONECT      C5     3 C6   C4A  H8
CONECT      C4A    3 C5   C4   C1A
CONECT      C4     3 C4A  C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   N1   C2A
CONECT      N1     3 PT   C2   C1A
CONECT      C1A    3 C4A  N1   C10
CONECT      C10    3 C6A  C1A  N10
CONECT      N10    3 PT   C10  C9
CONECT      C9     3 N10  C8   C9A
CONECT      C8     3 C7   C9   H11
CONECT      C2A    4 C2   H12  H13  H14
CONECT      C9A    4 C9   H15  H16  H17
CONECT      C13    2 C12  PT
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C8
CONECT      H12    1 C2A
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C9A
CONECT      H16    1 C9A
CONECT      H17    1 C9A
END   
HET    DW5             35
HETNAM     DW5 five-coordinate platinum(II) compound
FORMUL      DW5    C17 H15 N2 Pt1

RESIDUE   DW7     86
CONECT      C34    3 O43  O35  N33
CONECT      O43    1 C34
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37  H37  H38
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H39
CONECT      C39    3 C38  C40  H40
CONECT      C40    3 C39  C41  H41
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C37  C41  H43
CONECT      N18    3 C19  C17  H34
CONECT      C19    4 N18  C20  H4   H5
CONECT      C20    4 C19  C21  H8   H9
CONECT      C21    4 C20  N30  H6   H7
CONECT      N30    3 C21  C29  N31
CONECT      C29    3 N30  C28  H14
CONECT      C28    3 C29  C27  N32
CONECT      C27    4 C28  C26  H15  H16
CONECT      C26    4 C27  N33  C02  H19
CONECT      N33    3 C34  C26  H36
CONECT      C02    3 C26  O01  N03
CONECT      O01    1 C02
CONECT      N32    2 C28  N31
CONECT      N31    2 N30  N32
CONECT      N13    3 C14  C12  H31
CONECT      C14    4 N13  C15  C23  H3
CONECT      C15    4 C14  C16  H32  H33
CONECT      C16    4 C15  C17  H12  H13
CONECT      C17    3 N18  C16  O22
CONECT      O22    1 C17
CONECT      C23    4 C14  O24  H17  H18
CONECT      O24    2 C23  H35
CONECT      N03    3 C02  C04  H20
CONECT      C04    4 N03  C12  C05  H21
CONECT      C12    3 N13  C04  O25
CONECT      O25    1 C12
CONECT      C05    4 C04  C06  H22  H23
CONECT      C06    4 C05  C11  C07  H24
CONECT      C11    4 C06  C10  H2   H1
CONECT      C10    4 C11  C09  H11  H10
CONECT      C09    4 C10  C08  H30  H29
CONECT      C08    4 C09  C07  H28  H27
CONECT      C07    4 C06  C08  H25  H26
CONECT      H37    1 C36
CONECT      H38    1 C36
CONECT      H39    1 C38
CONECT      H40    1 C39
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H34    1 N18
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H14    1 C29
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H19    1 C26
CONECT      H36    1 N33
CONECT      H31    1 N13
CONECT      H3     1 C14
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H35    1 O24
CONECT      H20    1 N03
CONECT      H21    1 C04
CONECT      H22    1 C05
CONECT      H23    1 C05
CONECT      H24    1 C06
CONECT      H2     1 C11
CONECT      H1     1 C11
CONECT      H11    1 C10
CONECT      H10    1 C10
CONECT      H30    1 C09
CONECT      H29    1 C09
CONECT      H28    1 C08
CONECT      H27    1 C08
CONECT      H25    1 C07
CONECT      H26    1 C07
END   
HET    DW7             86
HETNAM     DW7 benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxyme
HETNAM   2 DW7 thyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.
HETNAM   3 DW7 2.1]icosa-17(20),18-dien-15-yl]carbamate
FORMUL      DW7    C30 H43 N7 O6

RESIDUE   DW8     79
CONECT      OAF    1 PBO
CONECT      PBO    4 OAF  OAG  OAE  CBN
CONECT      OAG    2 PBO  H1
CONECT      OAE    2 PBO  H2
CONECT      CBN    3 PBO  CAN  CBM
CONECT      CAN    3 CBN  CAI  H3
CONECT      CAI    3 CAN  CAH  H4
CONECT      CAH    3 CAI  CAM  H5
CONECT      CAM    3 CAH  CBM  H6
CONECT      CBM    3 CBN  CAM  OBG
CONECT      OBG    2 CBM  CAZ
CONECT      CAZ    4 OBG  CBI  H7   H8
CONECT      CBI    3 CAZ  OAC  NBC
CONECT      OAC    1 CBI
CONECT      NBC    3 CBI  CBK  H9
CONECT      CBK    3 NBC  CAO  CAK
CONECT      CAO    3 CBK  CBL  H10
CONECT      CAK    3 CBK  CAJ  H11
CONECT      CAJ    3 CAK  CAL  H12
CONECT      CAL    3 CAJ  CBL  H13
CONECT      CBL    3 CAO  CAL  CBJ
CONECT      CBJ    3 CBL  OAD  NBB
CONECT      OAD    1 CBJ
CONECT      NBB    3 CBJ  CAR  H14
CONECT      CAR    4 NBB  CAS  H15  H16
CONECT      CAS    4 CAR  OBD  H17  H18
CONECT      OBD    2 CAS  CAT
CONECT      CAT    4 OBD  CAU  H19  H20
CONECT      CAU    4 CAT  OBE  H21  H22
CONECT      OBE    2 CAU  CAV
CONECT      CAV    4 OBE  CAW  H23  H24
CONECT      CAW    4 CAV  OBF  H25  H26
CONECT      OBF    2 CAW  CAX
CONECT      CAX    4 OBF  CAY  H27  H28
CONECT      CAY    4 CAX  CBH  H29  H30
CONECT      CBH    3 CAY  OAB  NBA
CONECT      OAB    1 CBH
CONECT      NBA    3 CBH  CAQ  H31
CONECT      CAQ    4 NBA  CAP  H32  H33
CONECT      CAP    4 CAQ  H34  H35  C1
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAE
CONECT      H3     1 CAN
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAM
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H9     1 NBC
CONECT      H10    1 CAO
CONECT      H11    1 CAK
CONECT      H12    1 CAJ
CONECT      H13    1 CAL
CONECT      H14    1 NBB
CONECT      H15    1 CAR
CONECT      H16    1 CAR
CONECT      H17    1 CAS
CONECT      H18    1 CAS
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 CAW
CONECT      H26    1 CAW
CONECT      H27    1 CAX
CONECT      H28    1 CAX
CONECT      H29    1 CAY
CONECT      H30    1 CAY
CONECT      H31    1 NBA
CONECT      H32    1 CAQ
CONECT      H33    1 CAQ
CONECT      H34    1 CAP
CONECT      H35    1 CAP
CONECT      C1     4 CAP  H36  H37  H38
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C1
END   
HET    DW8             79
HETNAM     DW8 [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(
HETNAM   2 DW8 propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl
HETNAM   3 DW8 ]amino]ethoxy]phenyl]phosphonic acid
FORMUL      DW8    C27 H38 N3 O10 P1

RESIDUE   DW9     34
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   S9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   S12
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   O11
CONECT      C8     3 N7   N10  S9
CONECT      C14    3 C15  C19  S13
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C17  O23
CONECT      C17    3 C16  C18  N20
CONECT      C18    3 C17  C19  S22
CONECT      C19    3 C14  C18  H4
CONECT      C21    3 N20  N24  S22
CONECT      N7     2 C1   C8
CONECT      N10    3 C8   H5   H6
CONECT      N20    2 C17  C21
CONECT      N24    3 C21  H7   H8
CONECT      O11    2 C6   H9
CONECT      O23    2 C16  H10
CONECT      S9     2 C2   C8
CONECT      S12    2 C4   S13
CONECT      S13    2 C14  S12
CONECT      S22    2 C18  C21
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 N10
CONECT      H6     1 N10
CONECT      H7     1 N24
CONECT      H8     1 N24
CONECT      H9     1 O11
CONECT      H10    1 O23
END   
HET    DW9             34
HETNAM     DW9 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)
HETNAM   2 DW9 disulfanyl]-1,3-benzothiazol-4-ol
FORMUL      DW9    C14 H10 N4 O2 S4

RESIDUE   DWA     45
CONECT      C15    4 O14  H1   H2   H3
CONECT      O14    2 C15  C2
CONECT      C2     3 O14  C3   C1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C1     3 C2   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   C19  N16  C8
CONECT      C19    4 C7   O18  H8   H9
CONECT      O18    2 C19  C17
CONECT      C17    3 O18  N16  N20
CONECT      N16    2 C7   C17
CONECT      N20    3 C17  H10  H11
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H12
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  C21
CONECT      C21    3 C12  C26  C22
CONECT      C26    3 C21  C25  H16
CONECT      C25    3 C26  C24  H17
CONECT      C24    3 C25  N23  H18
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  F27
CONECT      F27    1 C22
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 C6
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 N20
CONECT      H11    1 N20
CONECT      H12    1 C13
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C24
END   
HET    DWA             45
HETNAM     DWA (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphe
HETNAM   2 DWA nyl)-4,5-dihydro-1,3-oxazol-2-amine
FORMUL      DWA    C21 H18 F1 N3 O2

RESIDUE   DWB     45
CONECT      F26    1 C20
CONECT      C20    3 F26  C21  C14
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C21  C23  H2
CONECT      C23    3 C22  CL2  C24
CONECT      CL2    1 C23
CONECT      C24    3 C23  C14  H3
CONECT      C14    3 C20  C24  C12
CONECT      C12    3 C14  C13  C11
CONECT      C13    3 C12  C8   H4
CONECT      C8     3 C13  C9   C7
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C8   C10  O25
CONECT      O25    2 C9   C4
CONECT      C4     3 O25  C3   C5
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   O28  C6
CONECT      O28    2 C1   C29
CONECT      C29    4 O28  H9   H10  H11
CONECT      C6     3 C1   C5   H12
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C8   C5   C18  N15
CONECT      C18    4 C7   O17  H13  H14
CONECT      O17    2 C18  C16
CONECT      C16    3 O17  N19  N15
CONECT      N19    3 C16  H15  H16
CONECT      N15    2 C7   C16
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C13
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C6
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 N19
CONECT      H16    1 N19
END   
HET    DWB             45
HETNAM     DWB (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-o
HETNAM   2 DWB xazole-4,9'-xanthen]-2-amine
FORMUL      DWB    C22 H16 Cl1 F1 N2 O3

RESIDUE   DWC     40
CONECT      O9     1 C1
CONECT      C1     3 O9   C2   N20
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N21  H6
CONECT      C7     3 C3   N21  C22
CONECT      N21    3 C6   C7   OS
CONECT      C22    3 C7   N19  C29
CONECT      N19    3 C22  OS   C23
CONECT      C17    3 OS   C16  C12
CONECT      C16    3 OS   C17  C14
CONECT      C14    3 OS   C16  C13
CONECT      C13    3 OS   C14  C12
CONECT      C12    4 OS   C17  C13  H12
CONECT      C10    2 OS   O11
CONECT      O11    1 C10
CONECT      N20    3 C1   C31 HN20
CONECT      C31    3 N20  O8   C30
CONECT      O8     1 C31
CONECT      C30    3 C2   C31  C29
CONECT      C29    3 C22  C30  C28
CONECT      C28    3 C29  C23  C27
CONECT      C23    3 N19  C28  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O15  C27
CONECT      O15    2 C26 HO15
CONECT      C27    3 C28  C26  H27
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO15    1 O15
CONECT      H27    1 C27
END   
HET    DWC             40
HETNAM     DWC PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX
FORMUL      DWC    C23 H9 N3 O4 Os1 2+

RESIDUE   DWD     52
CONECT      C26    3 N27  C15  H1
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  H2
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C15  H3
CONECT      C15    3 C26  C30  C1
CONECT      C1     3 C15  C6   C2
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C6   C4   C10
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C5   C3   O7
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C11  C9
CONECT      C11    3 C8   C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  O16  C14
CONECT      O16    2 C13  C22
CONECT      C22    4 O16  C23  H9   H10
CONECT      C23    4 C22  C25  C24  H11
CONECT      C25    4 C23  H12  H13  H14
CONECT      C24    4 C23  H15  H16  H17
CONECT      C14    3 C13  C9   H18
CONECT      C9     3 C8   C14  C10
CONECT      C10    4 C5   C9   C17  N20
CONECT      C17    4 C10  O18  H19  H20
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  N21  N20
CONECT      N21    3 C19  H21  H22
CONECT      N20    2 C10  C19
CONECT      H1     1 C26
CONECT      H2     1 C28
CONECT      H3     1 C30
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C14
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 N21
CONECT      H22    1 N21
END   
HET    DWD             52
HETNAM     DWD (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-
HETNAM   2 DWD oxazole-4,9'-xanthen]-2-amine
FORMUL      DWD    C23 H22 N4 O3

RESIDUE   DWE    144
CONECT      OAG    2 PBT  H1
CONECT      PBT    4 OAG  OAH  OAE  CBS
CONECT      OAH    1 PBT
CONECT      OAE    2 PBT  H2
CONECT      CBS    3 PBT  CAO  CBR
CONECT      CAO    3 CBS  CAJ  H3
CONECT      CAJ    3 CAO  CAI  H4
CONECT      CAI    3 CAJ  CAN  H5
CONECT      CAN    3 CAI  CBR  H6
CONECT      CBR    3 CBS  CAN  OBK
CONECT      OBK    2 CBR  CBC
CONECT      CBC    4 OBK  CBN  H7   H8
CONECT      CBN    3 CBC  OAC  NBG
CONECT      OAC    1 CBN
CONECT      NBG    3 CBN  CBP  H9
CONECT      CBP    3 NBG  CAP  CAL
CONECT      CAP    3 CBP  CBQ  H10
CONECT      CAL    3 CBP  CAK  H11
CONECT      CAK    3 CAL  CAM  H12
CONECT      CAM    3 CAK  CBQ  H13
CONECT      CBQ    3 CAP  CAM  CBO
CONECT      CBO    3 CBQ  OAD  NBF
CONECT      OAD    1 CBO
CONECT      NBF    3 CBO  CAT  H14
CONECT      CAT    4 NBF  CAU  H15  H16
CONECT      CAU    4 CAT  OBH  H17  H18
CONECT      OBH    2 CAU  CAV
CONECT      CAV    4 OBH  CAW  H19  H20
CONECT      CAW    4 CAV  OBI  H21  H22
CONECT      OBI    2 CAW  CAX
CONECT      CAX    4 OBI  CAY  H23  H24
CONECT      CAY    4 CAX  OBJ  H25  H26
CONECT      OBJ    2 CAY  CAZ
CONECT      CAZ    4 OBJ  CBB  H27  H28
CONECT      CBB    4 CAZ  CBM  H29  H30
CONECT      CBM    3 CBB  OAB  NBE
CONECT      OAB    1 CBM
CONECT      NBE    3 CBM  CAS  H31
CONECT      CAS    4 NBE  CAR  H32  H33
CONECT      CAR    4 CAS  NBD  H34  H35
CONECT      NBD    3 CAR  H36  C1
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAE
CONECT      H3     1 CAO
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAN
CONECT      H7     1 CBC
CONECT      H8     1 CBC
CONECT      H9     1 NBG
CONECT      H10    1 CAP
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 NBF
CONECT      H15    1 CAT
CONECT      H16    1 CAT
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAW
CONECT      H22    1 CAW
CONECT      H23    1 CAX
CONECT      H24    1 CAX
CONECT      H25    1 CAY
CONECT      H26    1 CAY
CONECT      H27    1 CAZ
CONECT      H28    1 CAZ
CONECT      H29    1 CBB
CONECT      H30    1 CBB
CONECT      H31    1 NBE
CONECT      H32    1 CAS
CONECT      H33    1 CAS
CONECT      H34    1 CAR
CONECT      H35    1 CAR
CONECT      H36    1 NBD
CONECT      C1     3 NBD  C2   O1
CONECT      C2     4 C1   C3   H37  H38
CONECT      O1     1 C1
CONECT      C3     4 C2   O2   H39  H40
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C6   H41  H42
CONECT      C6     4 C5   O3   H43  H44
CONECT      O3     2 C6   C8
CONECT      C8     4 O3   C9   H45  H46
CONECT      C9     4 C8   O4   H47  H48
CONECT      O4     2 C9   C7
CONECT      C7     4 O4   C10  H49  H50
CONECT      C10    4 C7   N1   H51  H52
CONECT      N1     3 C10  H53  C4
CONECT      H37    1 C2
CONECT      H38    1 C2
CONECT      H39    1 C3
CONECT      H40    1 C3
CONECT      H41    1 C5
CONECT      H42    1 C5
CONECT      H43    1 C6
CONECT      H44    1 C6
CONECT      H45    1 C8
CONECT      H46    1 C8
CONECT      H47    1 C9
CONECT      H48    1 C9
CONECT      H49    1 C7
CONECT      H50    1 C7
CONECT      H51    1 C10
CONECT      H52    1 C10
CONECT      H53    1 N1
CONECT      C4     3 N1   C11  O5
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H54
CONECT      C13    3 C12  C14  H55
CONECT      C14    3 C13  C15  N2
CONECT      C15    3 C14  C16  H56
CONECT      C16    3 C11  C15  H57
CONECT      O5     1 C4
CONECT      N2     3 C14  C18  H58
CONECT      C18    3 N2   C19  O7
CONECT      C19    4 C18  O6   H59  H60
CONECT      O6     2 C19  C17
CONECT      O7     1 C18
CONECT      C17    3 O6   C20  C24
CONECT      C20    3 C17  C21  H61
CONECT      C21    3 C20  C22  H62
CONECT      C22    3 C21  C23  H63
CONECT      C23    3 C22  C24  H64
CONECT      C24    3 C17  C23  P1
CONECT      P1     4 C24  O8   O10  O9
CONECT      O8     1 P1
CONECT      O10    2 P1   H65
CONECT      O9     2 P1   H66
CONECT      H54    1 C12
CONECT      H55    1 C13
CONECT      H56    1 C15
CONECT      H57    1 C16
CONECT      H58    1 N2
CONECT      H59    1 C19
CONECT      H60    1 C19
CONECT      H61    1 C20
CONECT      H62    1 C21
CONECT      H63    1 C22
CONECT      H64    1 C23
xxCONECT      H65    1 O10
xxCONECT      H66    1 O9
END   
HET    DWE            144
HETNAM     DWE [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[
HETNAM   2 DWE 2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]
HETNAM   3 DWE phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamin
HETNAM   4 DWE o]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]pheny
HETNAM   5 DWE l]amino]ethoxy]phenyl]phosphonic acid
FORMUL      DWE    C50 H66 N6 O20 P2

RESIDUE   DWF     67
CONECT      C4     3 C5   N3   OBC
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 SBP  H3   H4   H5
CONECT      SBP    4 CAA  OAD  OAE  CAW
CONECT      OAD    1 SBP
CONECT      OAE    1 SBP
CONECT      CAW    4 SBP  CBG  H6   H7
CONECT      CBG    3 CAW  CAS  CAJ
CONECT      CAS    3 CBG  CBJ  H8
CONECT      CAJ    3 CBG  CAH  H9
CONECT      CAH    3 CAJ  CAK  H10
CONECT      CAK    3 CAH  CBJ  H11
CONECT      CBJ    3 CAS  CAK  NBB
CONECT      NBB    3 CBJ  C2   H12
CONECT      C2     3 N1   N3   NBB
CONECT      OBC    2 C4   CBN
CONECT      CBN    3 OBC  CBK  CAR
CONECT      CBK    3 CBN  FAG  CAT
CONECT      FAG    1 CBK
CONECT      CAT    3 CBK  CBI  H13
CONECT      CAR    3 CBN  CAQ  H14
CONECT      CAQ    3 CAR  CBI  H15
CONECT      CBI    3 CAT  CAQ  NBA
CONECT      NBA    3 CBI  CBE  H16
CONECT      CBE    3 NBA  OAC  CBO
CONECT      OAC    1 CBE
CONECT      CBO    4 CBE  CAU  CAV  CBD
CONECT      CAU    4 CBO  CAV  H17  H18
CONECT      CAV    4 CBO  CAU  H19  H20
CONECT      CBD    3 CBO  OAB  NAZ
CONECT      OAB    1 CBD
CONECT      NAZ    3 CBD  CBH  H21
CONECT      CBH    3 NAZ  CAO  CAP
CONECT      CAO    3 CBH  CAM  H22
CONECT      CAM    3 CAO  CBF  H23
CONECT      CBF    3 CAM  FAF  CAN
CONECT      FAF    1 CBF
CONECT      CAN    3 CBF  CAP  H24
CONECT      CAP    3 CBH  CAN  H25
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAS
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAK
CONECT      H12    1 NBB
CONECT      H13    1 CAT
CONECT      H14    1 CAR
CONECT      H15    1 CAQ
CONECT      H16    1 NBA
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 NAZ
CONECT      H22    1 CAO
CONECT      H23    1 CAM
CONECT      H24    1 CAN
CONECT      H25    1 CAP
END   
HET    DWF             67
HETNAM     DWF N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}am
HETNAM   2 DWF ino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclo
HETNAM   3 DWF propane-1,1-dicarboxamide
FORMUL      DWF    C29 H25 F2 N5 O5 S1

RESIDUE   DWG     55
CONECT      C4     3 C5   C2   O33
CONECT      C5     4 C4   C6   C8   H1
CONECT      C6     2 C5   N7
CONECT      C8     4 C5   C9   H2   H3
CONECT      C10    3 C15  C11  C9
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C10  C14  H5
CONECT      C20    3 C21  C32  C19
CONECT      C21    3 C20  C9   N22
CONECT      C26    3 C27  C25  H6
CONECT      C28    3 C27  C29  H7
CONECT      C12    3 C13  C11  H8
CONECT      C14    3 C13  C15  H9
CONECT      C27    3 C26  C28  H10
CONECT      C29    3 C28  C30  H11
CONECT      C11    3 C10  C12  H12
CONECT      C30    3 C29  C25  H13
CONECT      C32    3 C20  N31  H14
CONECT      C25    3 C26  C30  N24
CONECT      C23    3 N31  N22  N24
CONECT      C19    4 C20  C18  H15  H16
CONECT      C18    4 C19  C16  H17  H18
CONECT      C2     4 C4   C16  C1   H19
CONECT      C16    4 C18  C2   C9   H20
CONECT      C9     4 C8   C10  C21  C16
CONECT      C1     4 C2   H21  H22  H23
CONECT      N7     1 C6
CONECT      N31    2 C32  C23
CONECT      N22    2 C21  C23
CONECT      N24    3 C25  C23  H24
CONECT      O33    1 C4
CONECT      H2     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C27
CONECT      H11    1 C29
CONECT      H12    1 C11
CONECT      H13    1 C30
CONECT      H14    1 C32
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C2
CONECT      H20    1 C16
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 N24
CONECT      H1     1 C5
CONECT      H3     1 C8
END   
HET    DWG             55
HETNAM     DWG (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylami
HETNAM   2 DWG no)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-
HETNAM   3 DWG carbonitrile
FORMUL      DWG    C26 H24 N4 O1

RESIDUE   DWH     37
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   N9   N14
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  C15 HN11
CONECT      N12    2 C10  C13
CONECT      C13    3 N12 CL13  N14
CONECT     CL13    1 C13
CONECT      N14    2 C8   C13
CONECT      C15    4 N11  C16  H15 H15A
CONECT      C16    3 C15  O17  O18
CONECT      C17    4 O17  H17 H17A H17B
CONECT      O17    2 C16  C17
CONECT      O18    1 C16
CONECT     HN11    1 N11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN1A    1 N1
END   
HET    DWH             37
HETNAM     DWH methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-t
HETNAM   2 DWH riazin-2-yl}glycinate
FORMUL      DWH    C12 H13 Cl1 N6 O4 S1

RESIDUE   DWJ     54
CONECT      C4     4 C5   C7   C3   H1
CONECT      C5     2 C4   N6
CONECT      C7     4 C4   C8   H2   H3
CONECT      C8     4 C7   C15  C9   C30
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    4 C8   C16  C2   H6
CONECT      C17    4 C18  C16  H7   H8
CONECT      C21    3 C22  N20  O28
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C25  C23  H9
CONECT      C26    3 C25  C27  H10
CONECT      C25    3 C24  C26  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C23    3 C22  C24  H14
CONECT      C27    3 C22  C26  H15
CONECT      C14    3 C13  C9   H16
CONECT      C19    3 C18  N20  H17
CONECT      C9     3 C8   C10  C14
CONECT      C18    3 C17  C19  C30
CONECT      C30    3 C8   C18  N29
CONECT      C3     3 C4   C2   O31
CONECT      C16    4 C15  C17  H18  H19
CONECT      C2     4 C15  C3   C1   H20
CONECT      C1     4 C2   H21  H22  H23
CONECT      N6     1 C5
CONECT      N29    2 C30  N20
CONECT      N20    3 C21  C19  N29
CONECT      O31    1 C3
CONECT      O28    1 C21
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C25
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C23
CONECT      H15    1 C27
CONECT      H16    1 C14
CONECT      H17    1 C19
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
END   
HET    DWJ             54
HETNAM     DWJ (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-p
HETNAM   2 DWJ henyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8
HETNAM   3 DWJ -carbonitrile
FORMUL      DWJ    C26 H23 N3 O2

RESIDUE   DWK    109
CONECT      OAE    2 PBN  H1
CONECT      PBN    4 OAE  OAF  OAD  CBM
CONECT      OAF    1 PBN
CONECT      OAD    2 PBN  H2
CONECT      CBM    3 PBN  CAN  CBL
CONECT      CAN    3 CBM  CAI  H3
CONECT      CAI    3 CAN  CAH  H4
CONECT      CAH    3 CAI  CAM  H5
CONECT      CAM    3 CAH  CBL  H6
CONECT      CBL    3 CBM  CAM  OBG
CONECT      OBG    2 CBL  CAZ
CONECT      CAZ    4 OBG  CBH  H7   H8
CONECT      CBH    3 CAZ  OAB  NBC
CONECT      OAB    1 CBH
CONECT      NBC    3 CBH  CBJ  H9
CONECT      CBJ    3 NBC  CAO  CAK
CONECT      CAO    3 CBJ  CBK  H10
CONECT      CAK    3 CBJ  CAJ  H11
CONECT      CAJ    3 CAK  CAL  H12
CONECT      CAL    3 CAJ  CBK  H13
CONECT      CBK    3 CAO  CAL  CBI
CONECT      CBI    3 CBK  OAC  NBB
CONECT      OAC    1 CBI
CONECT      NBB    3 CBI  CAS  H14
CONECT      CAS    4 NBB  CAQ  H15  H16
CONECT      CAQ    4 CAS  CAU  H17  H18
CONECT      CAU    4 CAQ  OBE  H19  H20
CONECT      OBE    2 CAU  CAW
CONECT      CAW    4 OBE  CAY  H21  H22
CONECT      CAY    4 CAW  OBF  H23  H24
CONECT      OBF    2 CAY  CAX
CONECT      CAX    4 OBF  CAV  H25  H26
CONECT      CAV    4 CAX  OBD  H27  H28
CONECT      OBD    2 CAV  CAT
CONECT      CAT    4 OBD  CAP  H29  H30
CONECT      CAP    4 CAT  CAR  H31  H32
CONECT      CAR    4 CAP  NBA  H33  H34
CONECT      NBA    3 CAR  H35  C1
xxCONECT      H1     1 OAE
xxCONECT      H2     1 OAD
CONECT      H3     1 CAN
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAM
CONECT      H7     1 CAZ
CONECT      H8     1 CAZ
CONECT      H9     1 NBC
CONECT      H10    1 CAO
CONECT      H11    1 CAK
CONECT      H12    1 CAJ
CONECT      H13    1 CAL
CONECT      H14    1 NBB
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 CAW
CONECT      H22    1 CAW
CONECT      H23    1 CAY
CONECT      H24    1 CAY
CONECT      H25    1 CAX
CONECT      H26    1 CAX
CONECT      H27    1 CAV
CONECT      H28    1 CAV
CONECT      H29    1 CAT
CONECT      H30    1 CAT
CONECT      H31    1 CAP
CONECT      H32    1 CAP
CONECT      H33    1 CAR
CONECT      H34    1 CAR
CONECT      H35    1 NBA
CONECT      C1     3 NBA  C2   O1
CONECT      C2     3 C1   C3   C7
CONECT      O1     1 C1
CONECT      C3     3 C2   C4   H36
CONECT      C4     3 C3   C5   H37
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H38
CONECT      C7     3 C2   C6   H39
CONECT      N1     3 C5   C9   H40
CONECT      C9     3 N1   C10  O2
CONECT      C10    4 C9   O3   H41  H42
CONECT      O3     2 C10  C8
CONECT      O2     1 C9
CONECT      C8     3 O3   C11  C15
CONECT      C11    3 C8   C12  H43
CONECT      C12    3 C11  C13  H44
CONECT      C13    3 C12  C14  H45
CONECT      C14    3 C13  C15  H46
CONECT      C15    3 C8   C14  P1
CONECT      P1     4 C15  O6   O4   O5
CONECT      O6     2 P1   H47
CONECT      O4     1 P1
CONECT      O5     2 P1   H48
CONECT      H36    1 C3
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 C7
CONECT      H40    1 N1
CONECT      H41    1 C10
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H44    1 C12
CONECT      H45    1 C13
CONECT      H46    1 C14
xxCONECT      H47    1 O6
xxCONECT      H48    1 O5
END   
HET    DWK            109
HETNAM     DWK [2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phospho
HETNAM   2 DWK nophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]et
HETNAM   3 DWK hoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]
HETNAM   4 DWK phosphonic acid
FORMUL      DWK    C40 H48 N4 O15 P2

RESIDUE   DWM     65
CONECT      N1     2 C8   N2
CONECT      N3     3 C20  C22  C19
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C27  N
CONECT      C7     3 C8   N    O1
CONECT      C8     3 N1   C7   C21
CONECT      C10    3 C15  C11  C9
CONECT      C13    3 C14  C12  F
CONECT      C15    3 C10  C14  H3
CONECT      C17    4 C16  C19  C18  H4
CONECT      C20    4 N3   C21  H5   H6
CONECT      C21    3 C8   C20  C16
CONECT      C22    3 N3   C23  O2
CONECT      C24    3 C25  C23  H7
CONECT      C26    3 C25  N4   H8
CONECT      C25    3 C24  C26  H9
CONECT      C3     3 C4   C2   H10
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C13  C15  H12
CONECT      C12    3 C13  C11  H13
CONECT      C27    3 C6   C2   H14
CONECT      C2     3 C3   C27  C1
CONECT      C23    3 C22  C24  N4
CONECT      C16    3 C17  C21  N2
CONECT      C19    4 N3   C17  H15  H16
CONECT      C18    4 C17  H17  H18  H19
CONECT      C      4 C1   H20  H21  H22
CONECT      C9     4 C10  N2   H23  H24
CONECT      C1     4 C2   C    O    H25
CONECT      N4     3 C26  C23  H26
CONECT      N2     3 N1   C16  C9
CONECT      N      3 C6   C7   H27
CONECT      O2     1 C22
CONECT      O1     1 C7
CONECT      O      2 C1   H28
CONECT      F      1 C13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C25
CONECT      H10    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C12
CONECT      H14    1 C27
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C1
CONECT      H26    1 N4
CONECT      H27    1 N
CONECT      H28    1 O
END   
HET    DWM             65
HETNAM     DWM (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyeth
HETNAM   2 DWM yl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-t
HETNAM   3 DWM etrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
FORMUL      DWM    C28 H28 F1 N5 O3

RESIDUE   DWN     59
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   C3
CONECT      C5     4 C4   C6   O5   H1
CONECT      C6     4 C5   H2   H3   H4
CONECT      O5     2 C5   C1
CONECT      C3     4 C4   N3   C2   H5
CONECT      N3     3 C3   H6   H7
CONECT      C2     4 C3   C1   H9   H10
CONECT      C1     4 O5   C2   O1   H11
CONECT      O1     2 C1   P2
CONECT      P2     4 O1   O3P  O4P  OPP
CONECT      O3P    2 P2   H12
CONECT      O4P    1 P2
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5X
CONECT      O1P    2 P    H13
CONECT      O2P    1 P
CONECT      O5X    2 P    C5X
CONECT      C5X    4 O5X  C4X  H14  H15
CONECT      C4X    4 C5X  O4X  C3X  H16
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H17
CONECT      O3X    2 C3X  H18
CONECT      C2X    4 C3X  C1X  H19  H20
CONECT      C1X    4 O4X  C2X  N11  H21
CONECT      N11    3 C1X  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H22
CONECT      C61    3 N11  C51  H23
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51  H24  H25  H26
CONECT      C41    3 N31  C51  O41
CONECT      O41    1 C41
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C1
xxCONECT      H12    1 O3P
xxCONECT      H13    1 O1P
CONECT      H14    1 C5X
CONECT      H15    1 C5X
CONECT      H16    1 C4X
CONECT      H17    1 C3X
CONECT      H18    1 O3X
CONECT      H19    1 C2X
CONECT      H20    1 C2X
CONECT      H21    1 C1X
CONECT      H22    1 N31
CONECT      H23    1 C61
CONECT      H24    1 C5A
CONECT      H25    1 C5A
CONECT      H26    1 C5A
END   
HET    DWN             59
HETNAM     DWN (2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2-
HETNAM   2 DWN yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihy
HETNAM   3 DWN dropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihyd
HETNAM   4 DWN rogen diphosphate
FORMUL      DWN    C16 H25 N3 O13 P2

RESIDUE   DWP     48
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   N8   H5
CONECT      C13    3 C14  C12  H6
CONECT      C15    3 C14  C16  H7
CONECT      C20    4 C22  C23  C3   H8
CONECT      C22    4 C20  H9   H10  H11
CONECT      C24    4 C25  C23  C27  H12
CONECT      C25    2 C24  N26
CONECT      C14    3 C13  C15  H13
CONECT      C12    3 C13  C11  H14
CONECT      C16    3 C15  C11  H15
CONECT      C11    3 C12  C16  N10
CONECT      C18    3 C6   C2   N17
CONECT      C9     3 N8   N17  N10
CONECT      C23    3 C20  C24  O28
CONECT      C27    4 C24  C2   H16  H17
CONECT      C3     4 C4   C20  C2   H18
CONECT      C2     4 C18  C27  C3   C1
CONECT      C1     4 C2   H19  H20  H21
CONECT      N26    1 C25
CONECT      N8     2 C7   C9
CONECT      N17    2 C18  C9
CONECT      N10    3 C11  C9   H22
CONECT      O28    1 C23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C14
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C3
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 N10
END   
HET    DWP             48
HETNAM     DWP (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5
HETNAM   2 DWP ,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbo
HETNAM   3 DWP nitrile
FORMUL      DWP    C21 H22 N4 O1

RESIDUE   DWQ    173
CONECT      OAG    2 PBT  H1
CONECT      PBT    4 OAG  OAH  OAE  CBS
CONECT      OAH    1 PBT
CONECT      OAE    2 PBT  H2
CONECT      CBS    3 PBT  CAO  CBR
CONECT      CAO    3 CBS  CAJ  H3
CONECT      CAJ    3 CAO  CAI  H4
CONECT      CAI    3 CAJ  CAN  H5
CONECT      CAN    3 CAI  CBR  H6
CONECT      CBR    3 CBS  CAN  OBK
CONECT      OBK    2 CBR  CBC
CONECT      CBC    4 OBK  CBN  H7   H8
CONECT      CBN    3 CBC  OAC  NBG
CONECT      OAC    1 CBN
CONECT      NBG    3 CBN  CBP  H9
CONECT      CBP    3 NBG  CAP  CAL
CONECT      CAP    3 CBP  CBQ  H10
CONECT      CAL    3 CBP  CAK  H11
CONECT      CAK    3 CAL  CAM  H12
CONECT      CAM    3 CAK  CBQ  H13
CONECT      CBQ    3 CAP  CAM  CBO
CONECT      CBO    3 CBQ  OAD  NBF
CONECT      OAD    1 CBO
CONECT      NBF    3 CBO  CAT  H14
CONECT      CAT    4 NBF  CAU  H15  H16
CONECT      CAU    4 CAT  OBH  H17  H18
CONECT      OBH    2 CAU  CAV
CONECT      CAV    4 OBH  CAW  H19  H20
CONECT      CAW    4 CAV  OBI  H21  H22
CONECT      OBI    2 CAW  CAX
CONECT      CAX    4 OBI  CAY  H23  H24
CONECT      CAY    4 CAX  OBJ  H25  H26
CONECT      OBJ    2 CAY  CAZ
CONECT      CAZ    4 OBJ  CBB  H27  H28
CONECT      CBB    4 CAZ  CBM  H29  H30
CONECT      CBM    3 CBB  OAB  NBE
CONECT      OAB    1 CBM
CONECT      NBE    3 CBM  CAS  H31
CONECT      CAS    4 NBE  CAR  H32  H33
CONECT      CAR    4 CAS  H34  H35  C1
xxCONECT      H1     1 OAG
xxCONECT      H2     1 OAE
CONECT      H3     1 CAO
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAN
CONECT      H7     1 CBC
CONECT      H8     1 CBC
CONECT      H9     1 NBG
CONECT      H10    1 CAP
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 NBF
CONECT      H15    1 CAT
CONECT      H16    1 CAT
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAW
CONECT      H22    1 CAW
CONECT      H23    1 CAX
CONECT      H24    1 CAX
CONECT      H25    1 CAY
CONECT      H26    1 CAY
CONECT      H27    1 CAZ
CONECT      H28    1 CAZ
CONECT      H29    1 CBB
CONECT      H30    1 CBB
CONECT      H31    1 NBE
CONECT      H32    1 CAS
CONECT      H33    1 CAS
CONECT      H34    1 CAR
CONECT      H35    1 CAR
CONECT      C1     4 CAR  O1   H36  H37
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H38  H39
CONECT      C3     4 C2   O2   H40  H41
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C6   H42  H43
CONECT      C6     4 C5   O3   H44  H45
CONECT      O3     2 C6   C8
CONECT      C8     4 O3   C9   H46  H47
CONECT      C9     4 C8   C10  H48  H49
CONECT      C10    4 C9   N1   H50  H51
CONECT      N1     3 C10  C4   H52
CONECT      C4     3 N1   O4   C11
CONECT      O4     1 C4
CONECT      C11    4 C4   C7   H53  H54
CONECT      C7     4 C11  O5   H55  H56
CONECT      O5     2 C7   C13
CONECT      C13    4 O5   C14  H57  H58
CONECT      C14    4 C13  C15  H59  H60
CONECT      C15    4 C14  C16  H61  H62
CONECT      C16    4 C15  C17  H63  H64
CONECT      C17    4 C16  O6   H65  H66
CONECT      O6     2 C17  C19
CONECT      C19    4 O6   C20  H67  H68
CONECT      C20    4 C19  N2   H69  H70
CONECT      N2     3 C20  C12  H71
CONECT      C12    3 N2   C18  O7
CONECT      C18    3 C12  C21  C25
CONECT      O7     1 C12
CONECT      C21    3 C18  C22  H72
CONECT      C22    3 C21  C23  N4
CONECT      C23    3 C22  C24  H73
CONECT      C24    3 C23  C25  H74
CONECT      C25    3 C18  C24  H75
CONECT      N4     3 C22  C27  H76
CONECT      C27    3 N4   C28  O8
CONECT      C28    4 C27  O9   H77  H78
CONECT      O8     1 C27
CONECT      O9     2 C28  C26
CONECT      C26    3 O9   C29  C33
CONECT      C29    3 C26  C30  H79
CONECT      C30    3 C29  C31  H80
CONECT      C31    3 C30  C32  H81
CONECT      C32    3 C31  C33  H82
CONECT      C33    3 C26  C32  P1
CONECT      P1     4 C33  O10  O11  O12
CONECT      O10    1 P1
CONECT      O11    2 P1   H83
CONECT      O12    2 P1   H84
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C2
CONECT      H39    1 C2
CONECT      H40    1 C3
CONECT      H41    1 C3
CONECT      H42    1 C5
CONECT      H43    1 C5
CONECT      H44    1 C6
CONECT      H45    1 C6
CONECT      H46    1 C8
CONECT      H47    1 C8
CONECT      H48    1 C9
CONECT      H49    1 C9
CONECT      H50    1 C10
CONECT      H51    1 C10
CONECT      H52    1 N1
CONECT      H53    1 C11
CONECT      H54    1 C11
CONECT      H55    1 C7
CONECT      H56    1 C7
CONECT      H57    1 C13
CONECT      H58    1 C13
CONECT      H59    1 C14
CONECT      H60    1 C14
CONECT      H61    1 C15
CONECT      H62    1 C15
CONECT      H63    1 C16
CONECT      H64    1 C16
CONECT      H65    1 C17
CONECT      H66    1 C17
CONECT      H67    1 C19
CONECT      H68    1 C19
CONECT      H69    1 C20
CONECT      H70    1 C20
CONECT      H71    1 N2
CONECT      H72    1 C21
CONECT      H73    1 C23
CONECT      H74    1 C24
CONECT      H75    1 C25
CONECT      H76    1 N4
CONECT      H77    1 C28
CONECT      H78    1 C28
CONECT      H79    1 C29
CONECT      H80    1 C30
CONECT      H81    1 C31
CONECT      H82    1 C32
xxCONECT      H83    1 O11
xxCONECT      H84    1 O12
END   
HET    DWQ            173
HETNAM     DWQ [2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[
HETNAM   2 DWQ 2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoyl
HETNAM   3 DWQ amino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propano
HETNAM   4 DWQ ylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pento
HETNAM   5 DWQ xy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic
HETNAM   6 DWQ  acid
FORMUL      DWQ    C59 H84 N6 O22 P2

RESIDUE   DWS     58
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   C36
CONECT      C8     4 C7   C17  C26  C9
CONECT      C10    4 C11  C9   H4   H5
CONECT      C13    3 C12  N14  H6
CONECT      C15    3 N14  N16  N18
CONECT      C17    3 C8   C12  N16
CONECT      C20    3 C21  C19  H7
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C24    3 C23  C19  H10
CONECT      C26    4 C8   C27  H11  H12
CONECT      C34    2 C27  N35
CONECT      C23    3 C22  C24  H13
CONECT      C36    3 C7   C3   H14
CONECT      C3     3 C4   C36  C2
CONECT      C12    3 C13  C17  C11
CONECT      C19    3 C20  C24  N18
CONECT      C29    3 C27  C30  O33
CONECT      C2     3 C3   O37  O1
CONECT      C11    4 C10  C12  H15  H16
CONECT      C27    4 C26  C34  C29  H17
CONECT      C30    4 C29  C9   C32  H18
CONECT      C9     4 C8   C10  C30  H19
CONECT      C32    4 C30  H20  H21  H22
CONECT      N35    1 C34
CONECT      N14    2 C13  C15
CONECT      N16    2 C15  C17
CONECT      N18    3 C15  C19  H23
CONECT      O37    2 C2   H24
CONECT      O33    1 C29
CONECT      O1     1 C2
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C23
CONECT      H14    1 C36
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C27
CONECT      H18    1 C30
CONECT      H19    1 C9
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 N18
CONECT      H24    1 O37
END   
HET    DWS             58
HETNAM     DWS 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylami
HETNAM   2 DWS no)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-y
HETNAM   3 DWS l]benzoic acid
FORMUL      DWS    C27 H24 N4 O3

RESIDUE   DWT     57
CONECT      FBI    1 CBH
CONECT      CBH    4 FBI  FBJ  FBK  CBF
CONECT      FBJ    1 CBH
CONECT      FBK    1 CBH
CONECT      CBF    3 CBH  CBD  CBG
CONECT      CBD    3 CBF  CBB  H1
CONECT      CBG    3 CBF  CBE  H2
CONECT      CBE    3 CBG  CBC  H3
CONECT      CBC    3 CBE  CBB  H4
CONECT      CBB    3 CBD  CBC  NAZ
CONECT      NAZ    3 CBB  CAY  H5
CONECT      CAY    3 NAZ  OBA  CAV
CONECT      OBA    1 CAY
CONECT      CAV    3 CAY  CAT  CAW
CONECT      CAT    3 CAV  CAR  H6
CONECT      CAW    3 CAV  CAU  H7
CONECT      CAU    3 CAW  CAS  H8
CONECT      CAS    3 CAU  CAX  CAR
CONECT      CAX    4 CAS  H9   H10  H11
CONECT      CAR    3 CAT  CAS  NAC
CONECT      NAC    3 CAR  C6   H12
CONECT      C6     3 NAC  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAH  C4
CONECT      CAH    3 C5   NAI  H13
CONECT      NAI    3 CAH  CAK  NAJ
CONECT      CAK    4 NAI  H14  H15  H16
CONECT      NAJ    2 NAI  C4
CONECT      C4     3 C5   NAJ  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   CAL
CONECT      CAL    3 C2   CAN  CAM
CONECT      CAN    3 CAL  CAP  H17
CONECT      CAP    3 CAN  CAQ  H18
CONECT      CAQ    3 CAP  NAO  H19
CONECT      NAO    2 CAQ  CAM
CONECT      CAM    3 CAL  NAO  H20
CONECT      H1     1 CBD
CONECT      H2     1 CBG
CONECT      H3     1 CBE
CONECT      H4     1 CBC
CONECT      H5     1 NAZ
CONECT      H6     1 CAT
CONECT      H7     1 CAW
CONECT      H8     1 CAU
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 NAC
CONECT      H13    1 CAH
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAN
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAM
END   
HET    DWT             57
HETNAM     DWT 4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyr
HETNAM   2 DWT imidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benz
HETNAM   3 DWT amide
FORMUL      DWT    C26 H20 F3 N7 O1

RESIDUE   DWV     37
CONECT      CAK    4 CAI  NAV  H1   H2
CONECT      CAI    4 CAK  NAU  H3   H4
CONECT      NAU    3 CAI  CAA  CAJ
CONECT      CAA    4 NAU  H6   H7   H8
CONECT      CAJ    4 NAU  CAL  H9   H10
CONECT      CAL    4 CAJ  NAV  H11  H12
CONECT      NAV    3 CAK  CAL  CAR
CONECT      CAR    3 NAV  SAN  NAM
CONECT      SAN    2 CAR  CAT
CONECT      NAM    2 CAR  CAS
CONECT      CAS    3 NAM  OAB  CAT
CONECT      OAB    1 CAS
CONECT      CAT    3 SAN  CAS  CAE
CONECT      CAE    3 CAT  CAO  H13
CONECT      CAO    3 CAE  CAH  CAF
CONECT      CAH    3 CAO  CAQ  H15
CONECT      CAQ    3 CAH  CLD  CAP
CONECT      CLD    1 CAQ
CONECT      CAP    3 CAQ  CLC  CAG
CONECT      CLC    1 CAP
CONECT      CAG    3 CAP  CAF  H16
CONECT      CAF    3 CAO  CAG  H17
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAE
CONECT      H15    1 CAH
CONECT      H16    1 CAG
CONECT      H17    1 CAF
END   
HET    DWV             37
HETNAM     DWV (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1
HETNAM   2 DWV -yl)-1,3-thiazol-4(5H)-one
FORMUL      DWV    C15 H15 Cl2 N3 O1 S1

RESIDUE   DWW     51
CONECT      CBB    3 CAV  C1   C5
CONECT      CAV    4 CBB  NAS  H4   H5
CONECT      NAS    3 CAV  CAT  CAR
CONECT      CAT    4 NAS  CAU  H7   H8
CONECT      CAU    4 CAT  NAP  H9   H10
CONECT      CAR    4 NAS  CAQ  H11  H12
CONECT      CAQ    4 CAR  NAP  H13  H14
CONECT      NAP    3 CAU  CAQ  CAJ
CONECT      CAJ    3 NAP  SAI  NAK
CONECT      SAI    2 CAJ  CAH
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  OAO  CAH
CONECT      OAO    1 CAL
CONECT      CAH    3 SAI  CAL  CAG
CONECT      CAG    3 CAH  CAF  H15
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H17
CONECT      CAB    3 CAA  CLN  CAC
CONECT      CLN    1 CAB
CONECT      CAC    3 CAB  CLM  CAD
CONECT      CLM    1 CAC
CONECT      CAD    3 CAC  CAE  H24
CONECT      CAE    3 CAF  CAD  H25
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAG
CONECT      H17    1 CAA
CONECT      H24    1 CAD
CONECT      H25    1 CAE
CONECT      C1     3 CBB  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 CBB  C4   B1
CONECT      B1     3 C5   O1   O2
CONECT      O1     2 B1   H16
CONECT      O2     2 B1   H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C4
CONECT      H16    1 O1
CONECT      H18    1 O2
END   
HET    DWW             51
HETNAM     DWW [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy
HETNAM   2 DWW dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron
HETNAM   3 DWW ic acid
FORMUL      DWW    C21 H20 B1 Cl2 N3 O3 S1

RESIDUE   DWX     51
CONECT      OBD    2 BBC  H1
CONECT      BBC    3 OBD  OBE  CAZ
CONECT      OBE    2 BBC  H2
CONECT      CAZ    3 BBC  CBA  CAY
CONECT      CBA    3 CAZ  CBB  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CAY  CAW  H5
CONECT      CAW    3 CAX  CBB  H6
CONECT      CBB    3 CBA  CAW  CAV
CONECT      CAV    4 CBB  NAS  H7   H8
CONECT      NAS    3 CAV  CAT  CAR
CONECT      CAT    4 NAS  CAU  H10  H11
CONECT      CAU    4 CAT  NAP  H12  H13
CONECT      CAR    4 NAS  CAQ  H14  H15
CONECT      CAQ    4 CAR  NAP  H16  H17
CONECT      NAP    3 CAU  CAQ  CAJ
CONECT      CAJ    3 NAP  SAI  NAK
CONECT      SAI    2 CAJ  CAH
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  OAO  CAH
CONECT      OAO    1 CAL
CONECT      CAH    3 SAI  CAL  CAG
CONECT      CAG    3 CAH  CAF  H18
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H20
CONECT      CAB    3 CAA  CLN  CAC
CONECT      CLN    1 CAB
CONECT      CAC    3 CAB  CLM  CAD
CONECT      CLM    1 CAC
CONECT      CAD    3 CAC  CAE  H21
CONECT      CAE    3 CAF  CAD  H22
CONECT      H1     1 OBD
CONECT      H2     1 OBE
CONECT      H3     1 CBA
CONECT      H4     1 CAY
CONECT      H5     1 CAX
CONECT      H6     1 CAW
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAG
CONECT      H20    1 CAA
CONECT      H21    1 CAD
CONECT      H22    1 CAE
END   
HET    DWX             51
HETNAM     DWX [3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy
HETNAM   2 DWX dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron
HETNAM   3 DWX ic acid
FORMUL      DWX    C21 H20 B1 Cl2 N3 O3 S1

RESIDUE   DWY     51
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CLN  CAC
CONECT      CLN    1 CAB
CONECT      CAC    3 CAB  CLM  CAD
CONECT      CLM    1 CAC
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  H3
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAH  H4
CONECT      CAH    3 CAG  SAI  CAL
CONECT      SAI    2 CAH  CAJ
CONECT      CAL    3 CAH  OAO  NAK
CONECT      OAO    1 CAL
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 SAI  NAK  NAP
CONECT      NAP    3 CAJ  CAU  CAQ
CONECT      CAU    4 NAP  CAT  H6   H7
CONECT      CAT    4 CAU  NAS  H8   H9
CONECT      CAQ    4 NAP  CAR  H10  H11
CONECT      CAR    4 CAQ  NAS  H12  H13
CONECT      NAS    3 CAT  CAR  CAV
CONECT      CAV    4 NAS  CBB  H15  H16
CONECT      CBB    3 CAV  CAW  CBA
CONECT      CAW    3 CBB  CAX  H17
CONECT      CAX    3 CAW  CAY  H18
CONECT      CAY    3 CAX  BBC  CAZ
CONECT      BBC    3 CAY  OBE  OBD
CONECT      OBE    2 BBC  H19
CONECT      OBD    2 BBC  H20
CONECT      CAZ    3 CAY  CBA  H21
CONECT      CBA    3 CBB  CAZ  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAG
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAW
CONECT      H18    1 CAX
CONECT      H19    1 OBE
CONECT      H20    1 OBD
CONECT      H21    1 CAZ
CONECT      H22    1 CBA
END   
HET    DWY             51
HETNAM     DWY [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy
HETNAM   2 DWY dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron
HETNAM   3 DWY ic acid
FORMUL      DWY    C21 H20 B1 Cl2 N3 O3 S1

RESIDUE   DWZ     53
CONECT      CBE    4 NBC  HBE HBEA HBEB
CONECT      NBC    3 CBE  CBD  C
CONECT      CBD    4 NBC  HBD HBDA HBDB
CONECT      C      3 NBC  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      N      3 CA   CD   HN
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   SAK  HG
CONECT      SAK    2 CG   CAI
CONECT      CAI    4 SAK  CAH  CAL  HAI
CONECT      CAH    4 CAI  CAS  CAD  HAH
CONECT      CAS    4 CAH  HAS HASA HASB
CONECT      CAL    3 CAI  CAM  NAJ
CONECT      CAM    3 CAL  OAT  OAU
CONECT      OAT    1 CAM
CONECT      OAU    2 CAM HOAU
CONECT      NAJ    2 CAL  CAD
CONECT      CAD    4 CAH  NAJ  CAB  HAD
CONECT      CAB    4 CAD  CAE  CAA  HAB
CONECT      CAE    4 CAB  CAF  OAG  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAE HOAG
CONECT      CAA    3 CAB  OAC  HAA
CONECT      OAC    1 CAA
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HN     1 N
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT     HOAU    1 OAU
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT      HAA    1 CAA
END   
HET    DWZ             53
HETSYN     DWZ Meropenem, bound form
HETNAM     DWZ (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-
HETNAM   2 DWZ 3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-
HETNAM   3 DWZ methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      DWZ    C17 H27 N3 O5 S1

RESIDUE    DX     36
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N5   N3
CONECT      N5     3 C4   C7   C6
CONECT      C7     3 N5   C8   H10
CONECT      C8     3 N9   C7   H11
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   H13
CONECT      C6     3 N5   N1   O6
CONECT      O6     1 C6
CONECT      OP2    2 P    H14
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H13    1 N1
xxCONECT      H14    1 OP2
CONECT      OP3    2 P    H1
xxCONECT      H1     1 OP3
END   
HET    DX              36
HETNAM     DX  [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1
HETNAM   2 DX  ,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl
HETNAM   3 DX   dihydrogen phosphate
FORMUL      DX     C10 H13 N4 O8 P1

RESIDUE   DX0     74
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      CAT    3 CAR  H6   H7
CONECT      CAR    3 CAT  CAS  CAO
CONECT      CAS    4 CAR  CAI  H8   H9
CONECT      CAI    4 CAS  CAN  CAH  CAJ
CONECT      CAN    4 CAI  CAO  H10  H11
CONECT      CAH    4 CAI  CAG  H12  H13
CONECT      CAG    4 CAH  CAD  H14  H15
CONECT      CAD    4 CAG  CAC  CAE  H16
CONECT      CAC    4 CAD  CAL  CAK  CAB
CONECT      CAL    4 CAC  H17  H18  H19
CONECT      CAK    3 CAC  OBH  OBG
CONECT      OBH    1 CAK
CONECT      OBG    2 CAK  H20
CONECT      CAB    4 CAC  CAA  H21  H22
CONECT      CAA    4 CAB  CAF  H23  H24
CONECT      CAF    4 CAA  CAE  H25  H26
CONECT      CAE    4 CAD  CAF  CAM  CAJ
CONECT      CAM    4 CAE  H27  H28  H29
CONECT      CAJ    4 CAI  CAE  CAQ  H30
CONECT      CAQ    4 CAJ  CAP  H31  H32
CONECT      CAP    4 CAQ  CAO  H33  H34
CONECT      CAO    4 CAR  CAN  CAP  O1
CONECT      O1     2 CAO  C1
CONECT      C1     4 O1   O5   C2   H35
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H36
CONECT      O4     2 C4   H37
CONECT      O3     2 C3   H38
CONECT      C2     4 C3   C1   O2   H39
CONECT      O2     2 C2   H40
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAD
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 OBG
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAF
CONECT      H26    1 CAF
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAJ
CONECT      H31    1 CAQ
CONECT      H32    1 CAQ
CONECT      H33    1 CAP
CONECT      H34    1 CAP
CONECT      H35    1 C1
CONECT      H36    1 O6
CONECT      H37    1 O4
CONECT      H38    1 O3
CONECT      H39    1 C2
CONECT      H40    1 O2
END   
HET    DX0             74
HETNAM     DX0 Steviolmonoside
FORMUL      DX0    C26 H40 O8

RESIDUE   DX1     36
CONECT      C5     3 C6   N4   C13
CONECT      N7     2 C6   C8
CONECT      C2     3 N1   N12  C3
CONECT      N1     2 C2   C10
CONECT      C6     3 C5   N7   C16
CONECT      N11    3 C10 HN11 HN1A
CONECT      C10    3 N1   N11  N9
CONECT      N12    3 C2  HN12 HN1B
CONECT      N9     2 C10  C8
CONECT      C8     3 N7   N9   C3
CONECT      C16    4 C6   C17  C18  H16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   C8   N4
CONECT      C13    4 C5   C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    DX1             36
HETNAM     DX1 6,7-bis(1-methylethyl)pteridine-2,4-diamine
FORMUL      DX1    C12 H18 N6

RESIDUE   DX2     30
CONECT      C4     3 N3   C4A  N4
CONECT      C6     3 C7   CAN  N5
CONECT      C7     3 C6   N8   NAB
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAN    3 C6   CAG  CAH
CONECT      N5     2 C6   C4A
CONECT      C4A    3 C4   N5   C8A
CONECT      N4     3 C4   HN4 HN4A
CONECT      C2     3 N1   N2   N3
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     2 C7   C8A
CONECT      NAB    3 C7  HNAB HNAA
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
END   
HET    DX2             30
HETNAM     DX2 6-phenylpteridine-2,4,7-triamine
FORMUL      DX2    C12 H11 N7

RESIDUE   DX3     29
CONECT      C4     3 C5   N3   NAI
CONECT      C5     3 C4   C6   NAF
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NAI    3 C4   CAO HNAI
CONECT      CAO    4 NAI  CAB  CAC  CAJ
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAC    4 CAO  HAC HACA HACB
CONECT      CAJ    3 CAO  CAA  NAF
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      NAF    2 C5   CAJ
CONECT      C2     3 N1   N3   NAD
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT     HNAI    1 NAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
END   
HET    DX3             29
HETNAM     DX3 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine
FORMUL      DX3    C9 H14 N6

RESIDUE   DX4     16
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   S6
CONECT      C8     3 N9   N7   H8
CONECT      N1     3 C6   C2   H5
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N2   N3
CONECT      N9     3 C4   C8   HN9
CONECT      N7     2 C5   C8
CONECT      S6     1 C6
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN9    1 N9
CONECT      H5     1 N1
END   
HET    DX4             16
HETNAM     DX4 2-amino-1,9-dihydro-6H-purine-6-thione
FORMUL      DX4    C5 H5 N5 S1

RESIDUE   DX5     27
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    DX5             27
HETSYN     DX5 D-HYLITOL-5-PHOSPHATE
HETNAM     DX5 D-XYLITOL-5-PHOSPHATE
FORMUL      DX5    C5 H13 O8 P1

RESIDUE   DX6     33
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAN    3 CAF  CAG  CAI
CONECT      CAI    4 CAN  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAP  HAJ HAJA
CONECT      CAP    3 CAJ  CAH  CAS
CONECT      CAH    3 CAP  NAL  HAH
CONECT      NAL    3 CAH  CAR HNAL
CONECT      CAR    3 NAL  NAK  CAS
CONECT      NAK    2 CAR  CAO
CONECT      CAS    3 CAP  CAR  CAQ
CONECT      CAQ    3 CAS  OAB  NAM
CONECT      OAB    1 CAQ
CONECT      NAM    3 CAQ  CAO HNAM
CONECT      CAO    3 NAK  NAM  NAA
CONECT      NAA    3 CAO HNAA HNAB
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HNAL    1 NAL
CONECT     HNAM    1 NAM
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    DX6             33
HETNAM     DX6 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]
HETNAM   2 DX6 pyrimidin-4-one
FORMUL      DX6    C14 H14 N4 O1

RESIDUE   DX7     28
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAN    3 CAH  CAI  CAP
CONECT      CAP    3 CAN  NAL  CAO
CONECT      NAL    3 CAP  CAR HNAL
CONECT      CAR    3 NAL  NAJ  CAS
CONECT      NAJ    2 CAR  CAM
CONECT      CAM    3 NAJ  NAB  NAK
CONECT      NAB    3 CAM HNAB HNAA
CONECT      NAK    3 CAM  CAQ HNAK
CONECT      CAQ    3 NAK  OAC  CAS
CONECT      OAC    1 CAQ
CONECT      CAS    3 CAR  CAQ  CAO
CONECT      CAO    3 CAP  CAS  CAD
CONECT      CAD    2 CAO  NAA
CONECT      NAA    1 CAD
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAL    1 NAL
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAK    1 NAK
END   
HET    DX7             28
HETNAM     DX7 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyr
HETNAM   2 DX7 imidine-5-carbonitrile
FORMUL      DX7    C13 H9 N5 O1

RESIDUE   DX8     32
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      OAM    2 CAA  CAO
CONECT      CAO    3 OAM  CAG  CAF
CONECT      CAG    3 CAO  CAI  HAG
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAF    3 CAO  CAH  HAF
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAP    3 CAI  CAH  CAR
CONECT      CAR    3 CAP  NAL  CAQ
CONECT      NAL    3 CAR  CAT HNAL
CONECT      CAT    3 NAL  NAJ  CAU
CONECT      NAJ    2 CAT  CAN
CONECT      CAN    3 NAJ  NAC  NAK
CONECT      NAC    3 CAN HNAC HNAA
CONECT      NAK    3 CAN  CAS HNAK
CONECT      CAS    3 NAK  OAD  CAU
CONECT      OAD    1 CAS
CONECT      CAU    3 CAT  CAS  CAQ
CONECT      CAQ    3 CAR  CAU  CAE
CONECT      CAE    2 CAQ  NAB
CONECT      NAB    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAL    1 NAL
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAK    1 NAK
END   
HET    DX8             32
HETNAM     DX8 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrol
HETNAM   2 DX8 o[2,3-d]pyrimidine-5-carbonitrile
FORMUL      DX8    C14 H11 N5 O2

RESIDUE   DX9     61
CONECT      C12    3 C13  C8   H12
CONECT      C13    3 C12  C11  C14
CONECT      C11    3 C13  C10  H11
CONECT      C10    3 C11  C7   H10
CONECT      C7     3 C10  C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C9   C2
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C12  C7   C9
CONECT      C2     3 C4   N2   N1
CONECT      N2     2 C2  HN21
CONECT      N1     3 C2  HN12 HN11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C22    3 O23  O24  C15
CONECT      O23    1 C22
CONECT      O24    2 C22  HO4
CONECT      C15    4 C14  C22  C16  H15
CONECT      N28    3 C27  C29  C31
CONECT      C27    4 N28  C26 H227 H127
CONECT      C26    4 C27  C30  O25  H26
CONECT      C30    4 C26  C29 H130 H230
CONECT      C29    4 N28  C30 H129 H229
CONECT      C31    3 N28  N32  C33
CONECT      N32    2 C31 HN31
CONECT      C33    4 C31 H331 H332 H333
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C21  C19  H20
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  O25
CONECT      O25    2 C26  C19
CONECT      C16    3 C15  C21  C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     H227    1 C27
CONECT     HN21    1 N2
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO4    1 O24
CONECT      H15    1 C15
CONECT     H127    1 C27
CONECT     H130    1 C30
CONECT     H129    1 C29
CONECT     H229    1 C29
CONECT     HN31    1 N32
CONECT     H230    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H26    1 C26
END   
HET    DX9             61
HETSYN     DX9 DX9056A
HETNAM     DX9 (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[
HETNAM   2 DX9 (1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic 
HETNAM   3 DX9 acid
FORMUL      DX9    C26 H28 N4 O3

RESIDUE   DXA     61
CONECT      C1     3 O1   C9A  C2
CONECT      O1     1 C1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C4A  H4A  H4E
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    3 C4A  C5A  H10
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C6'
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     2 C9   HO9
CONECT      CME    4 O1'  H11  H12  H13
CONECT      C6'    4 C7   C7'  C8'  H6'
CONECT      C1'    4 C3   O1'  C2'  H1'
CONECT      O1'    2 CME  C1'
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    4 C4'  H51  H52  H53
CONECT      C7'    4 C6'  H71  H72  H73
CONECT      C8'    4 C6'  C9'  H81  H82
CONECT      C9'    4 C8'  H91  H92  H93
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4A    1 C4
CONECT      H4E    1 C4
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H11    1 CME
CONECT      H12    1 CME
CONECT      H13    1 CME
CONECT      H6'    1 C6'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      HO4    1 O4'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H53    1 C5'
CONECT      H71    1 C7'
CONECT      H72    1 C7'
CONECT      H73    1 C7'
CONECT      H81    1 C8'
CONECT      H82    1 C8'
CONECT      H91    1 C9'
CONECT      H92    1 C9'
CONECT      H93    1 C9'
END   
HET    DXA             61
HETNAM     DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 DXA OXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
FORMUL      DXA    C24 H30 O7

RESIDUE   DXB     52
CONECT      C1     3 O1   C9A  C2
CONECT      O1     1 C1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1S  H3
CONECT      C4     4 C3   C4A  H4A  H4E
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    3 C4A  C5A  H10
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CC7  C8
CONECT      CC7    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     2 C9   HO9
CONECT      CME    4 O1S HM11 HM12 HM13
CONECT      C1S    4 C3   O1S  C2S  HS1
CONECT      O1S    2 CME  C1S
CONECT      C2S    3 C1S  O2S  C3S
CONECT      O2S    1 C2S
CONECT      C3S    4 C2S  O3S  C4S  HS3
CONECT      O3S    2 C3S  HO3
CONECT      C4S    4 C3S  O4S  C5S  HS4
CONECT      O4S    2 C4S  HO4
CONECT      C5S    4 C4S HM51 HM52 HM53
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4A    1 C4
CONECT      H4E    1 C4
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HM71    1 CC7
CONECT     HM72    1 CC7
CONECT     HM73    1 CC7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HM11    1 CME
CONECT     HM12    1 CME
CONECT     HM13    1 CME
CONECT      HS1    1 C1S
CONECT      HS3    1 C3S
CONECT      HO3    1 O3S
CONECT      HS4    1 C4S
CONECT      HO4    1 O4S
CONECT     HM51    1 C5S
CONECT     HM52    1 C5S
CONECT     HM53    1 C5S
END   
HET    DXB             52
HETNAM     DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 DXB OXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE
FORMUL      DXB    C21 H24 O7

RESIDUE   DXC     68
CONECT      C1     4 C2   C6   O2   H1
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   C10  C18
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C1   C5   H62  H61
CONECT      C7     4 C3   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C4   C9   C14  H10
CONECT      C11    4 C9   C12  C15  H11
CONECT      C12    4 C11  C13  C17  C20
CONECT      C13    4 C12  C14  O1   H13
CONECT      C14    4 C10  C13 H142 H141
CONECT      C15    4 C11  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C12  C16  C19  H17
CONECT      C18    4 C4  H183 H182 H181
CONECT      C19    4 C17  C21  C24  H19
CONECT      O1     2 C13 H1O1
CONECT      O2     2 C1   H2
CONECT      C20    4 C12 H203 H202 H201
CONECT      C21    4 C19  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    3 C22  O3   O4
CONECT      O3     1 C23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C19 H243 H242 H241
CONECT      H1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT      H19    1 C19
CONECT     H1O1    1 O1
CONECT      H2     1 O2
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      HO4    1 O4
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
END   
HET    DXC             68
HETSYN     DXC DEOXYCHOLIC ACID
HETNAM     DXC (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
FORMUL      DXC    C24 H40 O4

RESIDUE   DXD     26
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C1'    4 C6'  O6'  C2'  H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      O6'    2 C1'  H7'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 O6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DXD             26
HETNAM     DXD (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXD    C6 H13 O6 P1

RESIDUE   DXE     16
CONECT      C4     4 O2   H41  H42  H43
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    DXE             16
HETNAM     DXE 1,2-DIMETHOXYETHANE
FORMUL      DXE    C4 H10 O2

RESIDUE   DXF     47
CONECT      C      3 O    CA   H1
CONECT      N      3 CA   CAW  H3
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H5
CONECT      CB     4 CA   NAP  SAT  H6
CONECT      CAA    4 OAQ  H7   H8   H9
CONECT      NAB    3 CAU  H10  H11
CONECT      OAD    1 CAU
CONECT      OAE    2 CAV  H12
CONECT      OAF    1 CAW
CONECT      OAG    1 CAV
CONECT      CAI    3 CAJ  CAK  H13
CONECT      CAJ    3 CAI  OAS  H14
CONECT      CAK    3 CAI  CBA  H15
CONECT      CAL    4 OAR  CAX  H16  H2
CONECT      CAM    4 SAT  CAX  H17  H18
CONECT      NAN    2 OAQ  CAY
CONECT      NAP    3 CB   CAZ  H4
CONECT      OAQ    2 CAA  NAN
CONECT      OAR    2 CAL  CAU
CONECT      OAS    2 CAJ  CBA
CONECT      SAT    2 CB   CAM
CONECT      CAU    3 NAB  OAD  OAR
CONECT      CAV    3 OAE  OAG  CAZ
CONECT      CAW    3 N    OAF  CAY
CONECT      CAX    3 CAL  CAM  CAZ
CONECT      CAY    3 NAN  CAW  CBA
CONECT      CAZ    3 NAP  CAV  CAX
CONECT      CBA    3 CAK  OAS  CAY
CONECT      H1     1 C
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NAB
CONECT      H11    1 NAB
CONECT      H12    1 OAE
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H2     1 CAL
CONECT      H4     1 NAP
END   
HET    DXF             47
HETSYN     DXF Cefuroxime, bound form
HETNAM     DXF (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan
HETNAM   2 DXF -2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-di
HETNAM   3 DXF hydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      DXF    C16 H18 N4 O8 S1

RESIDUE   DXG     21
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     2 C5  HO51
CONECT      C5     4 C4   O5   C6   H51
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO51    1 O5
CONECT      H51    1 C5
END   
HET    DXG             21
HETNAM     DXG 4-DEOXYGLUCARATE
FORMUL      DXG    C6 H8 O7 2-

RESIDUE   DXH     57
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  N21
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C02  C06  H6
CONECT      C08    3 C05  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  H7
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H11
CONECT      C17    4 C15  F18  F19  F20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      N21    3 C03  C22  H12
CONECT      C22    3 N21  N23  C27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  C32
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  N30
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C27  N29  H13
CONECT      N29    2 C28  N30
CONECT      N30    3 C26  N29  C31
CONECT      C31    4 N30  H14  H15  H16
CONECT      C32    3 C24  C33  C37
CONECT      C33    3 C32  N34  H17
CONECT      N34    2 C33  C35
CONECT      C35    3 N34  C36  H18
CONECT      C36    3 C35  C37  H19
CONECT      C37    3 C32  C36  H20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 N10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 N21
CONECT      H13    1 C28
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C36
CONECT      H20    1 C37
END   
HET    DXH             57
HETNAM     DXH 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyr
HETNAM   2 DXH imidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benz
HETNAM   3 DXH amide
FORMUL      DXH    C26 H20 F3 N7 O1

RESIDUE   DXJ     34
CONECT      C10    3 C08  C11  H1
CONECT      C13    4 C12  H2   H3   H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    3 C01  C03  C04
CONECT      C03    3 C02  C05  H8
CONECT      C04    4 C02  H9   H10  H11
CONECT      C05    4 C03  C06  H12  H13
CONECT      C06    4 C05  C07  H14  H15
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C10  C07  H16
CONECT      C09    4 C07  H17  H18  H19
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C13  C11  O14
CONECT      O14    1 C12
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C11
END   
HET    DXJ             34
HETSYN     DXJ Pseudoionone
HETNAM     DXJ (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
FORMUL      DXJ    C13 H20 O1

RESIDUE   DXK     27
CONECT      CAC    3 CAE  CAA  H1
CONECT      CAE    3 CAC  CAF  H2
CONECT      CAF    3 CAE  NAD  H3
CONECT      NAD    2 CAF  CAB
CONECT      CAB    3 NAD  CAA  H4
CONECT      CAA    3 CAC  CAB  C2
CONECT      C2     3 CAA  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAM  C5
CONECT      NAM    3 C4   CAQ  NAN
CONECT      CAQ    4 NAM  H5   H6   H7
CONECT      NAN    2 NAM  CAO
CONECT      CAO    3 NAN  C5   H8
CONECT      C5     3 C4   CAO  C6
CONECT      C6     3 N1   C5   NAP
CONECT      NAP    3 C6   H9   H10
CONECT      H1     1 CAC
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAB
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAO
CONECT      H9     1 NAP
CONECT      H10    1 NAP
END   
HET    DXK             27
HETNAM     DXK 1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amin
HETNAM   2 DXK e
FORMUL      DXK    C11 H10 N6

RESIDUE   DXL     20
CONECT      OAA    2 CAF HOAA
CONECT      OAB    2 CAG HOAB
CONECT      OAC    2 CAI HOAC
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    1 CAF
CONECT      CAF    3 OAA  OAE  CAG
CONECT      CAG    4 OAB  CAF  CAH  HAG
CONECT      CAH    4 CAG  CAI  OAL  HAH
CONECT      CAI    4 OAC  CAH  CAJ  HAI
CONECT      CAJ    3 OAD  CAI  OAK
CONECT      OAK    1 CAJ
CONECT      OAL    2 CAH HOAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HOAL    1 OAL
END   
HET    DXL             20
HETSYN     DXL m-Xylarate
HETNAM     DXL D-xylaric acid
FORMUL      DXL    C5 H8 O7

RESIDUE   DXM     60
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C8   N4
CONECT      C6     4 N5   H63  H62  H61
CONECT      N1     3 N2   C1   C24
CONECT      C7     3 C3   N5   O1
CONECT      C8     3 C5   C9   C22
CONECT      N2     2 N1   C2
CONECT      C9     3 C8   C10  F1
CONECT      C10    3 C9   C20  N6
CONECT      C11    3 C12  N6   O2
CONECT      C12    3 C11  C13  S1
CONECT      N3     3 C2   C3   H5
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  S1
CONECT      N4     2 C5   N5
CONECT      C1     4 N1   H11  H12  H13
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C14  C18 H192 H191
CONECT      C2     3 N2   N3   C23
CONECT      C20    3 C10  C21  F2
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C8   C21  H22
CONECT      C23    3 C2   C24  H23
CONECT      C24    3 N1   C23  C25
CONECT      C25    4 C24 H253 H252 H251
CONECT      C3     3 C4   C7   N3
CONECT      F1     1 C9
CONECT      F2     1 C20
CONECT      N5     3 C6   C7   N4
CONECT      N6     3 C10  C11  H4
CONECT      O1     1 C7
CONECT      O2     1 C11
CONECT      S1     2 C12  C15
CONECT      H1     1 C4
CONECT      H63    1 C6
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H2     1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT      H4     1 N6
CONECT      H5     1 N3
END   
HET    DXM             60
HETNAM     DXM N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-
HETNAM   2 DXM 6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,
HETNAM   3 DXM 5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
FORMUL      DXM    C25 H24 F2 N6 O2 S1

RESIDUE   DXN     26
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C1'    4 C6'  O6'  C2'  H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      O6'    2 C1'  H7'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 O6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DXN             26
HETNAM     DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXN    C6 H13 O6 P1

RESIDUE   DXO     43
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    3 C11  C9   C4
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C6   C4
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C4     3 C10  C5   C3
CONECT      C3     3 C4   N2   N1
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   S    N
CONECT      S      2 C1   C
CONECT      C      4 S    HC1  HC2  HC3
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   N    N3
CONECT      N      2 C1   C2
CONECT      N3     3 C2   C15  C12
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 C15  N4  H141 H142
CONECT      N4     3 C14  C13  H4
CONECT      C13    4 N4   C12 H131 H132
CONECT      C12    4 N3   C13 H121 H122
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    DXO             43
HETNAM     DXO 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-
HETNAM   2 DXO 1-YL)-1,3,5-TRIAZINE
FORMUL      DXO    C16 H21 N5 S1

RESIDUE   DXP     24
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O2P  O1P  O3P
CONECT      O2P    2 P   HOP2
CONECT      O1P    2 P   HOP1
CONECT      O3P    1 P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP1    1 O1P
END   
HET    DXP             24
HETNAM     DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE
FORMUL      DXP    C5 H11 O7 P1

RESIDUE   DXQ     78
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NBI
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 N1   C5   NAV
CONECT      CAA    4 OAW  HAA HAAA HAAB
CONECT      CAB    4 NBF  HAB HABA HABB
CONECT      CAC    4 NBF  HAC HACA HACB
CONECT      CAD    4 NBG  HAD HADA HADB
CONECT      CAE    4 NBH  HAE HAEA HAEB
CONECT      CAF    3 C4   CAZ  HAF
CONECT      CAG    3 C5   CAY  HAG
CONECT      CAH    4 CAJ  CAM  HAH HAHA
CONECT      CAI    4 CAN  CAO  HAI HAIA
CONECT      CAJ    4 CAH  OAX  HAJ HAJA
CONECT      CAK    4 CAP  CBE  HAK HAKA
CONECT      CAL    4 CAQ  CBE  HAL HALA
CONECT      CAM    4 CAH  NBF  HAM HAMA
CONECT      CAN    4 CAI  NBG  HAN HANA
CONECT      CAO    4 CAI  NBI  HAO HAOA
CONECT      CAP    4 CAK  NBH  HAP HAPA
CONECT      CAQ    4 CAL  NBH  HAQ HAQA
CONECT      CAR    4 CAS  NBG  HAR HARA
CONECT      CAS    4 CAR  NBI  HAS HASA
CONECT      NAV    3 C6   CBE HNAV
CONECT      OAW    2 CAA  CAY
CONECT      OAX    2 CAJ  CAZ
CONECT      CAY    3 CAG  OAW  CAZ
CONECT      CAZ    3 CAF  OAX  CAY
CONECT      CBE    4 CAK  CAL  NAV  HBE
CONECT      NBF    3 CAB  CAC  CAM
CONECT      NBG    3 CAD  CAN  CAR
CONECT      NBH    3 CAE  CAP  CAQ
CONECT      NBI    3 C2   CAO  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAV    1 NAV
CONECT      HBE    1 CBE
END   
HET    DXQ             78
HETNAM     DXQ 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-
HETNAM   2 DXQ diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-a
HETNAM   3 DXQ mine
FORMUL      DXQ    C26 H43 N7 O2

RESIDUE   DXR     40
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAG
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 N1   C5   NAJ
CONECT      NAG    3 C4  HNAG HNAA
CONECT      CAH    3 C5   NAI  CAO
CONECT      NAI    2 CAH  NAJ
CONECT      NAJ    3 C6   NAI  CAK
CONECT      CAK    4 NAJ  CAL  CAM  CAN
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAM    4 CAK  HAM HAMA HAMB
CONECT      CAN    4 CAK  HAN HANA HANB
CONECT      CAO    4 CAH  CAP  HAO HAOA
CONECT      CAP    3 CAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS BRAV
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAP  CAT  HAU
CONECT     BRAV    1 CAR
CONECT      H2     1 C2
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    DXR             40
HETNAM     DXR 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimi
HETNAM   2 DXR din-4-amine
FORMUL      DXR    C16 H18 Br1 N5

RESIDUE   DXS     77
CONECT      CAA    3 CAB  CAE  CAH
CONECT      CAB    4 CAA  CAC  H1   H2
CONECT      CAC    3 CAB  NAD  OAN
CONECT      CAE    3 CAA  CBN  NAF
CONECT      CAG    3 CAH  CAJ  NAF
CONECT      CAH    3 CAA  CAG  CAM
CONECT      CAI    3 CAR  NAF  OAO
CONECT      CAJ    3 CAG  CAK  H3
CONECT      CAK    3 CAJ  CAL  H4
CONECT      CAL    3 CAK  CAM  OBO
CONECT      CAM    3 CAH  CAL  H5
CONECT      CAP    4 CAQ  NAD  H6   H7
CONECT      CAQ    4 CAP  NAY  H8   H9
CONECT      CAR    3 CAI  CAS  CAW
CONECT      CAS    3 CAR  CAT  H10
CONECT      CAT    3 CAS  CAU  H11
CONECT      CAU    3 CAT  CAV CLAX
CONECT      CAV    3 CAU  CAW  H12
CONECT      CAW    3 CAR  CAV  H13
CONECT      CBA    3 CBB  CBF  SAZ
CONECT      CBB    3 CBA  CBC  CBG
CONECT      CBC    3 CBB  CBD  CBJ
CONECT      CBD    3 CBC  CBE  H14
CONECT      CBE    3 CBD  CBF  H15
CONECT      CBF    3 CBA  CBE  H16
CONECT      CBG    3 CBB  CBH  H17
CONECT      CBH    3 CBG  CBI  H18
CONECT      CBI    3 CBH  CBJ  H19
CONECT      CBJ    3 CBC  CBI  NBK
CONECT      CBN    4 CAE  H20  H21  H22
CONECT      CBP    4 OBO  H23  H24  H25
CONECT      CBQ    4 NBK  H26  H27  H28
CONECT      CBR    4 NBK  H29  H30  H31
CONECT      NAD    3 CAC  CAP  H32
CONECT      NAF    3 CAE  CAG  CAI
CONECT      NAY    3 CAQ  SAZ  H33
CONECT      NBK    3 CBJ  CBQ  CBR
CONECT      OAN    1 CAC
CONECT      OAO    1 CAI
CONECT      OBL    1 SAZ
CONECT      OBM    1 SAZ
CONECT      OBO    2 CAL  CBP
CONECT      SAZ    4 CBA  NAY  OBL  OBM
CONECT     CLAX    1 CAU
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAS
CONECT      H11    1 CAT
CONECT      H12    1 CAV
CONECT      H13    1 CAW
CONECT      H14    1 CBD
CONECT      H15    1 CBE
CONECT      H16    1 CBF
CONECT      H17    1 CBG
CONECT      H18    1 CBH
CONECT      H19    1 CBI
CONECT      H20    1 CBN
CONECT      H21    1 CBN
CONECT      H22    1 CBN
CONECT      H23    1 CBP
CONECT      H24    1 CBP
CONECT      H25    1 CBP
CONECT      H26    1 CBQ
CONECT      H27    1 CBQ
CONECT      H28    1 CBQ
CONECT      H29    1 CBR
CONECT      H30    1 CBR
CONECT      H31    1 CBR
CONECT      H32    1 NAD
CONECT      H33    1 NAY
END   
HET    DXS             77
HETNAM     DXS 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H
HETNAM   2 DXS -indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]s
HETNAM   3 DXS ulfonyl}amino)ethyl]acetamide
FORMUL      DXS    C33 H33 Cl1 N4 O5 S1

RESIDUE   DXT     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      O21    1 C21
CONECT      C21    3 C2   O21  N21
CONECT      N21    3 C21 H211 H212
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C41  C42
CONECT      C41    4 N4  H411 H412 H413
CONECT      C42    4 N4  H421 H422 H423
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  O5   C5A  H5
CONECT      O5     2 C5   HO5
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  C61  C6A  H6
CONECT      C61    4 C6  H611 H612 H613
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  H10
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  H12
CONECT      C4B    4 C1   C4A  C12  O13
CONECT      O13    2 C4B  H13
CONECT      H10    1 O10
CONECT      H12    1 O12
CONECT      H13    1 O13
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H4A    1 C4A
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H5A    1 C5A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
END   
HET    DXT             56
HETSYN     DXT DOXYTETRACYCLINE; DOXYCYCLINE
HETNAM     DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A
HETNAM   2 DXT -PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-
HETNAM   3 DXT OCTAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      DXT    C22 H24 N2 O8

RESIDUE   DXU     55
CONECT      CL1    1 C29
CONECT      C29    3 CL1  C30  C28
CONECT      C30    3 C29  C31  H1
CONECT      C31    3 C30  C32  H2
CONECT      C32    3 C31  C33  H3
CONECT      C33    3 C32  CL2  C28
CONECT      CL2    1 C33
CONECT      C28    3 C29  C33  C26
CONECT      C26    4 C28  N25  C22  H4
CONECT      N25    3 C26  O24  H5
CONECT      O24    2 N25  C23
CONECT      C23    4 O24  C27  C22  H6
CONECT      C27    4 C23  H7   H8   H9
CONECT      C22    4 C26  C23  C21  H10
CONECT      C21    3 C22  O21  N2
CONECT      O21    1 C21
CONECT      N2     3 C21  C2   H11
CONECT      C2     4 N2   C1   C3   H12
CONECT      C1     3 C2   O1   H13
CONECT      O1     1 C1
CONECT      C3     4 C2   S4   N7   H14
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C52  C51  C6
CONECT      C52    4 C5   H15  H16  H17
CONECT      C51    4 C5   H18  H19  H20
CONECT      C6     4 C5   N7   C8   H21
CONECT      N7     3 C3   C6   H22
CONECT      C8     4 C6   O82  O81  H23
CONECT      O82    2 C8   H24
CONECT      O81    2 C8   H25
CONECT      H1     1 C30
CONECT      H2     1 C31
CONECT      H3     1 C32
CONECT      H4     1 C26
CONECT      H5     1 N25
CONECT      H6     1 C23
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C22
CONECT      H11    1 N2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C3
CONECT      H15    1 C52
CONECT      H16    1 C52
CONECT      H17    1 C52
CONECT      H18    1 C51
CONECT      H19    1 C51
CONECT      H20    1 C51
CONECT      H21    1 C6
CONECT      H22    1 N7
CONECT      H24    1 O82
CONECT      H25    1 O81
CONECT      H23    1 C8
END   
HET    DXU             55
HETSYN     DXU dicloxacillin - open form
HETNAM     DXU (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-
HETNAM   2 DXU (dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-
HETNAM   3 DXU oxoethyl} -5-methyl-1,2-oxazolidine-4-carboxamide
FORMUL      DXU    C19 H25 Cl2 N3 O5 S1

RESIDUE   DXV     51
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    3 C11  C16  C17
CONECT      C5     4 C4   C2   H3   H4
CONECT      C6     3 C7   C8   C1
CONECT      C11    3 C14  C9   C15
CONECT      C7     3 C6   C9   H5
CONECT      C8     3 C6   C10  C13
CONECT      C9     3 C11  C7   C12
CONECT      C10    3 C8   C12  H6
CONECT      C12    3 C9   C10  H7
CONECT      C13    3 C8   O1   O2
CONECT      N1     3 C15  C16  H8
CONECT      N2     2 C16  C19
CONECT      C3     4 C4   C1   H9   H10
CONECT      O1     1 C13
CONECT      O2     2 C13  H11
CONECT      C1     4 C6   C3   C2   H12
CONECT      C2     4 C5   C1   H13  H14
CONECT      C15    3 C11  N1   H15
CONECT      C16    3 C14  N1   N2
CONECT      C17    3 C14  C18  H16
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N2   C18  H17
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 C20  C23  H18
CONECT      C22    3 C20  C24  H19
CONECT      C23    3 C21  C25  H20
CONECT      C24    3 C22  C25  H21
CONECT      C25    3 C23  C24  H22
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 N1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 O2
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
END   
HET    DXV             51
HETNAM     DXV 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl
HETNAM   2 DXV )benzoic acid
FORMUL      DXV    C25 H22 N2 O2

RESIDUE   DXW     50
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C07    4 C04  H5   H6   H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C3'  H8   H9
CONECT      C3'    4 C08  C4'  C2'  H10
CONECT      C4'    4 C3'  C5'  O09  H11
CONECT      C5'    4 C4'  N1'  H12  H13
CONECT      N1'    3 C5'  C2'  H14
CONECT      C2'    4 C3'  N1'  H16  H17
CONECT      O09    2 C4'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  N12  H20  H21
CONECT      N12    3 C11  C13  H22
CONECT      C13    4 N12  C22  H24  H25
CONECT      C22    3 C13  O21  C25
CONECT      O21    2 C22  C23
CONECT      C23    3 O21  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C22  C24  H28
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
CONECT      H14    1 N1'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 N12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
END   
HET    DXW             50
HETNAM     DXW 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrol
HETNAM   2 DXW idin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      DXW    C18 H26 N4 O2

RESIDUE   DXX     14
CONECT      C1     3 O1   OXT  CA
CONECT      O1     2 C1   H1
CONECT      OXT    1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      H1     1 O1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO2    1 O2
END   
HET    DXX             14
HETNAM     DXX METHYLMALONIC ACID
FORMUL      DXX    C4 H6 O4

RESIDUE   DXY     60
CONECT      OE1    2 CD  HOE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H1G  H2G
CONECT      CB     4 CG   CA   H1B  H2B
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOXT
CONECT      O      1 C
CONECT      N      3 CA   CAY  HN
CONECT      CAY    3 N    OAF  CBB
CONECT      OAF    1 CAY
CONECT      CBB    3 CAY  CAK  CAJ
CONECT      CAK    3 CBB  CAM  HAK
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAJ    3 CBB  CAL  HAJ
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CBC    3 CAM  CAL  CBG
CONECT      CBG    4 CBC  SAV  CAQ  HBG
CONECT      SAV    2 CBG  CAA
CONECT      CAA    4 SAV H1AA H2AA H3AA
CONECT      CAQ    4 CBG  CAN H1AQ H2AQ
CONECT      CAN    4 CAQ  CAP H1AN H2AN
CONECT      CAP    4 CAN  CBD H1AP H2AP
CONECT      CBD    3 CAP  CBE  CBA
CONECT      CBE    3 CBD  OAG  NAU
CONECT      OAG    1 CBE
CONECT      NAU    3 CBE  CAZ HNAU
CONECT      CAZ    3 NAU  NAB  NAS
CONECT      NAB    3 CAZ H1AB H2AB
CONECT      NAS    2 CAZ  CBA
CONECT      CBA    3 CBD  NAS  NAC
CONECT      NAC    3 CBA H1AC H2AC
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HBG    1 CBG
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AQ    1 CAQ
CONECT     H2AQ    1 CAQ
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     HNAU    1 NAU
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     HOE1    1 OE1
CONECT     HOXT    1 OXT
END   
HET    DXY             60
HETNAM     DXY N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5
HETNAM   2 DXY -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami
HETNAM   3 DXY c acid
FORMUL      DXY    C21 H27 N5 O6 S1

RESIDUE   DXZ     60
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD  HOE2
CONECT      CG     4 CD   CB   H1G  H2G
CONECT      CB     4 CG   CA   H1B  H2B
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOXT
CONECT      O      1 C
CONECT      N      3 CA   CAY  HN
CONECT      CAY    3 N    OAF  CBB
CONECT      OAF    1 CAY
CONECT      CBB    3 CAY  CAK  CAJ
CONECT      CAK    3 CBB  CAM  HAK
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAJ    3 CBB  CAL  HAJ
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CBC    3 CAM  CAL  CBG
CONECT      CBG    4 CBC  SAV  CAQ  HBG
CONECT      SAV    2 CBG  CAA
CONECT      CAA    4 SAV H1AA H2AA H3AA
CONECT      CAQ    4 CBG  CAN H1AQ H2AQ
CONECT      CAN    4 CAQ  CAP H1AN H2AN
CONECT      CAP    4 CAN  CBD H1AP H2AP
CONECT      CBD    3 CAP  CBE  CBA
CONECT      CBE    3 CBD  OAG  NAU
CONECT      OAG    1 CBE
CONECT      NAU    3 CBE  CAZ HNAU
CONECT      CAZ    3 NAU  NAB  NAS
CONECT      NAB    3 CAZ H1AB H2AB
CONECT      NAS    2 CAZ  CBA
CONECT      CBA    3 CBD  NAS  NAC
CONECT      NAC    3 CBA H1AC H2AC
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HBG    1 CBG
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AQ    1 CAQ
CONECT     H2AQ    1 CAQ
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     HNAU    1 NAU
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     HOE2    1 OE2
CONECT     HOXT    1 OXT
END   
HET    DXZ             60
HETNAM     DXZ N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5
HETNAM   2 DXZ -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami
HETNAM   3 DXZ c acid
FORMUL      DXZ    C21 H27 N5 O6 S1

RESIDUE    DY      1
END   
HET    DY               1
HETNAM     DY  DYSPROSIUM ION
FORMUL      DY     Dy1 3+

RESIDUE   DY1     57
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   S    C4
CONECT      C5     3 C4   C6   C
CONECT      C7     3 N    C17  C6
CONECT      C9     4 C8   H2   H3   H4
CONECT      C10    3 C11  C15  C8
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C15    3 C10  C14  H7
CONECT      C18    4 C17  C19  H8   H9
CONECT      C20    4 C21  C17  H10  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    4 C21  C6   H14  H15
CONECT      F3     1 C1
CONECT      C1     3 C2   F3   C
CONECT      S      4 C3   O2   O3   C23
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C23    4 S    H16  H17  H18
CONECT      C4     3 C3   C5   N
CONECT      N      3 C7   C4   C8
CONECT      C8     4 C9   C10  N    H19
CONECT      C14    3 C13  C15  H20
CONECT      C16    4 C13  F2   F1   F
CONECT      F2     1 C16
CONECT      F1     1 C16
CONECT      F      1 C16
CONECT      C17    4 C7   C18  C20  H21
CONECT      C19    3 C18  O1   O
CONECT      O1     1 C19
CONECT      O      2 C19  H22
CONECT      C6     3 C5   C7   C22
CONECT      C      3 C5   C1   H23
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C8
CONECT      H20    1 C14
CONECT      H21    1 C17
CONECT      H22    1 O
CONECT      H23    1 C
END   
HET    DY1             57
HETNAM     DY1 [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluo
HETNAM   2 DY1 romethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1
HETNAM   3 DY1 -yl]acetic acid
FORMUL      DY1    C24 H23 F4 N1 O4 S1

RESIDUE   DY2     48
CONECT      C12    3 N1   C10  H1
CONECT      C15    3 C10  C14  H2
CONECT      C16    3 C14  C17  C21
CONECT      C20    3 C19  C21  H3
CONECT      C19    3 C20  C18  O2
CONECT      C18    3 C19  C17  H4
CONECT      C11    4 O1   H5   H6   H7
CONECT      C6     3 C5   C8   O
CONECT      C5     3 C6   C    C4
CONECT      C3     3 C2   C4   H8
CONECT      C2     3 C3   C1   O1
CONECT      N1     2 C12  C13
CONECT      C8     3 C6   C9   C7
CONECT      C9     4 C8   H9   H10  H11
CONECT      C10    3 C12  C15  C7
CONECT      N      2 C4   C7
CONECT      C      3 C5   C1   H12
CONECT      O      2 C6   H13
CONECT      C1     3 C2   C    H14
CONECT      C13    3 N1   C14  H15
CONECT      C14    3 C15  C16  C13
CONECT      C17    3 C16  C18  H16
CONECT      C21    3 C16  C20  H17
CONECT      C22    4 F    F1   F2   O2
CONECT      C4     3 C5   C3   N
CONECT      C7     3 C8   C10  N
CONECT      F      1 C22
CONECT      F1     1 C22
CONECT      F2     1 C22
CONECT      O1     2 C11  C2
CONECT      O2     2 C19  C22
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C18
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C
CONECT      H13    1 O
CONECT      H14    1 C1
CONECT      H15    1 C13
CONECT      H16    1 C17
CONECT      H17    1 C21
END   
HET    DY2             48
HETNAM     DY2 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]p
HETNAM   2 DY2 yridin-3-yl]quinolin-4-ol
FORMUL      DY2    C23 H17 F3 N2 O3

RESIDUE   DY3     41
CONECT      N1     3 C4   C    C1
CONECT      C2     3 C4   C3   H1
CONECT      C4     3 N1   C2   C6
CONECT      C5     3 C7   C12  C3
CONECT      C      3 N1   C9   N
CONECT      C6     3 C4   C7   H2
CONECT      O      2 C11  H3
CONECT      C11    4 O    C10  H4   H5
CONECT      C10    4 C11  C9   H6   H7
CONECT      C9     4 C    C10  H8   H9
CONECT      C1     3 N1   S    N2
CONECT      S      2 C1   C8
CONECT      C8     4 S    H10  H11  H12
CONECT      N2     2 C1   N
CONECT      N      2 C    N2
CONECT      C7     3 C5   C6   C13
CONECT      C13    4 C7   H13  H14  H15
CONECT      C12    4 C5   H16  H17  H18
CONECT      C3     3 C2   C5   C14
CONECT      C14    4 C3   H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 O
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
END   
HET    DY3             41
HETNAM     DY3 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-tri
HETNAM   2 DY3 azol-3-yl]propan-1-ol
FORMUL      DY3    C15 H21 N3 O1 S1

RESIDUE   DY4     57
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C7   N4
CONECT      C6     3 C3   N5   O1
CONECT      N1     3 N2   C1   C23
CONECT      C7     3 C5   C8   C21
CONECT      C8     3 C7   C9   F1
CONECT      N2     2 N1   C2
CONECT      C9     3 C8   C19  N6
CONECT      C10    3 C11  N6   O2
CONECT      C11    3 C10  C12  S1
CONECT      C12    3 C11  C13  H1
CONECT      N3     3 C2   C3   H2
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  S1
CONECT      C15    4 C14  C16 H151 H152
CONECT      N4     2 C5   N5
CONECT      C1     4 N1   H12  H13  H11
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C13  C17 H181 H182
CONECT      C19    3 C9   C20  F2
CONECT      C2     3 N2   N3   C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C7   C20  H21
CONECT      C22    3 C2   C23  H22
CONECT      C23    3 N1   C22  C24
CONECT      C24    4 C23 H241 H242 H243
CONECT      C3     3 C4   C6   N3
CONECT      F1     1 C8
CONECT      F2     1 C19
CONECT      N5     3 C6   N4   H3
CONECT      N6     3 C9   C10  H5
CONECT      O1     1 C6
CONECT      O2     1 C10
CONECT      S1     2 C11  C14
CONECT      H4     1 C4
CONECT      H1     1 C12
CONECT      H2     1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H3     1 N5
CONECT      H5     1 N6
END   
HET    DY4             57
HETNAM     DY4 N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6
HETNAM   2 DY4 -dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tet
HETNAM   3 DY4 rahydro-1-benzothiophene-2-carboxamide
FORMUL      DY4    C24 H22 F2 N6 O2 S1

RESIDUE   DY5     27
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C09  F14  F15  F16
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  N17
CONECT      C04    3 C03  C05  C11
CONECT      C05    3 C04  C06  O08
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C02  C06  H7
CONECT      C09    4 C10  C13  O08  H8
CONECT      C11    3 C10  C04  O12
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      N17    3 C03  O18  O19
CONECT      O08    2 C05  C09
CONECT      O12    1 C11
CONECT      O18    1 N17
CONECT      O19    1 N17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
END   
HET    DY5             27
HETNAM     DY5 (2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydr
HETNAM   2 DY5 ochromen-4-one
FORMUL      DY5    C11 H8 F3 N1 O4

RESIDUE   DY6     51
CONECT      N1     3 S2   C3   C4
CONECT      S2     4 N1   C5   O6   O7
CONECT      C3     4 N1   C8   H3   H3A
CONECT      C4     4 N1   C9   H4   H4A
CONECT      C5     3 S2   C10  C11
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      C8     3 C3   C12  C13
CONECT      C9     4 C4   C12  H9   H9A
CONECT      C10    3 C5   C14  H10
CONECT      C11    3 C5   C15  H11
CONECT      C12    3 C8   C9   C16
CONECT      C13    3 C8   C17  H13
CONECT      C14    3 C10  C18  C19
CONECT      C15    3 C11  C19  H15
CONECT      C16    3 C12  C20  H16
CONECT      C17    3 C13  C20  H17
CONECT      C18    3 C14  N21  O22
CONECT      C19    3 C14  C15  H19
CONECT      C20    3 C16  C17  H20
CONECT      N21    3 C18  C23 HN21
CONECT      O22    1 C18
CONECT      C23    3 N21  C24  C25
CONECT      C24    3 C23  C26  C27
CONECT      C25    3 C23  C28  H25
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C24  O30  O31
CONECT      C28    3 C25  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      O30    2 C27 HO30
CONECT      O31    1 C27
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO30    1 O30
END   
HET    DY6             51
HETNAM     DY6 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]
HETNAM   2 DY6 carbonyl}amino)benzoic acid
FORMUL      DY6    C23 H20 N2 O5 S1

RESIDUE   DY7     28
CONECT      C15    3 C14  N17  C16
CONECT      C11    3 C10  BR2  C13
CONECT      C10    3 C11  C08 H101
CONECT      C14    3 C15  C04 H141
CONECT      N17    3 C15  C02 H171
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N17  N01  N03
CONECT      N03    2 C02  C04
CONECT      C04    3 C14  N03  N05
CONECT      N05    3 C04  C06 H051
CONECT      C06    3 N05  C07  C13
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C10  C07  BR9
CONECT      BR9    1 C08
CONECT      BR2    1 C11
CONECT      C13    3 C11  C06 H131
CONECT      C16    4 C15 H162 H161 H163
CONECT     H101    1 C10
CONECT     H141    1 C14
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H051    1 N05
CONECT     H071    1 C07
CONECT     H131    1 C13
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H163    1 C16
CONECT     H171    1 N17
END   
HET    DY7             28
HETNAM     DY7 2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-
HETNAM   2 DY7 1-ium
FORMUL      DY7    C11 H11 Br2 N4 1+

RESIDUE   DY8     33
CONECT      N      4 CAG  CAH  CA   H
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CAG    4 N    CAE  HAG  HE4
CONECT      CAE    4 CAG  OAL  HAE  HE2
CONECT      OAL    2 CAE  CAF
CONECT      CAF    4 OAL  CAH  HE3  HAF
CONECT      CAH    4 N    CAF  HE5  HAH
CONECT      CA     4 N    C    CB   HA
CONECT      OXT    2 C    H1
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    3 CD2  CE1  H2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    3 CG   CE1  HD1
CONECT      H      1 N
CONECT      HAG    1 CAG
CONECT      HE4    1 CAG
CONECT      HAE    1 CAE
CONECT      HE2    1 CAE
CONECT      HE3    1 CAF
CONECT      HAF    1 CAF
CONECT      HE5    1 CAH
CONECT      HAH    1 CAH
CONECT      HA     1 CA
CONECT      H1     1 OXT
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HD2    1 CD2
CONECT      H2     1 NE2
CONECT      HE1    1 CE1
CONECT      HD1    1 ND1
END   
HET    DY8             33
HETNAM     DY8 Morpholinohistidine
FORMUL      DY8    C10 H17 N3 O3 2+

RESIDUE   DY9     36
CONECT      C1     4 C2   O6   C14  HC
CONECT      C2     4 C1   C3   O1   HC1
CONECT      C3     4 C2   C4   O1   C15
CONECT      C4     3 C3   O2   C4A
CONECT      C5     3 C6   C4A  HC2
CONECT      C6     3 C5   O3   C6A
CONECT      O1     2 C2   C3
CONECT      O2     1 C4
CONECT      O3     2 C6   HO
CONECT      O4     2 C7   HO1
CONECT      O5     1 C12
CONECT      O6     2 C1   H
CONECT      C4A    3 C4   C5   C14
CONECT      C6A    3 C6   C6B  C13
CONECT      C6B    3 C6A  C7   C11
CONECT      C7     3 O4   C6B  C8
CONECT      C8     3 C7   C9   HC3
CONECT      C9     3 C8   C10  HC4
CONECT      C10    3 C9   C11  HC5
CONECT      C11    3 C6B  C10  C12
CONECT      C14    3 C1   C4A  C13
CONECT      C12    3 O5   C11  C13
CONECT      C13    3 C6A  C14  C12
CONECT      C15    4 C3   HC6  HC8  HC7
CONECT      HC     1 C1
CONECT      HC1    1 C2
CONECT      HC2    1 C5
CONECT      HO     1 O3
CONECT      HO1    1 O4
CONECT      H      1 O6
CONECT      HC3    1 C8
CONECT      HC4    1 C9
CONECT      HC5    1 C10
CONECT      HC6    1 C15
CONECT      HC8    1 C15
CONECT      HC7    1 C15
END   
HET    DY9             36
HETNAM     DY9 Fluostatin C
FORMUL      DY9    C18 H12 O6

RESIDUE   DYA     14
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   HD1
CONECT      OD2    1 CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    DYA             14
HETNAM     DYA DIDEHYDROASPARTATE
FORMUL      DYA    C4 H5 N1 O4

RESIDUE   DYB     26
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      OE3    2 BD   CZ3
CONECT      CZ3    4 CZ2  OE3 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     4 CZ1  CQ   HH2  HH3
CONECT      CQ     4 CH   CI   HQ2  HQ3
CONECT      CI     4 CQ   NK   HI2  HI3
CONECT      NK     4 CI   HK1  HK2  HK3
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HI2    1 CI
CONECT      HI3    1 CI
CONECT      HK1    1 NK
CONECT      HK2    1 NK
CONECT      HK3    1 NK
END   
HET    DYB             26
HETNAM     DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM
FORMUL      DYB    C6 H15 B1 N1 O3 1+

RESIDUE   DYC     22
CONECT      CAB    3 NAA  NAC  SAH
CONECT      CAD    3 CAE  NAC  H1
CONECT      CAE    3 CAD  NAA  H2
CONECT      CAF    3 CAG  CAI  NAA
CONECT      CAG    3 CAF  SAH  H3
CONECT      CAI    3 CAF  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  H5
CONECT      CAK    3 CAJ  CAL  H6
CONECT      CAL    3 CAK  CAM  BRA
CONECT      CAM    3 CAL  CAN  H7
CONECT      CAN    3 CAI  CAM  H8
CONECT      NAA    3 CAB  CAE  CAF
CONECT      NAC    2 CAB  CAD
CONECT      SAH    2 CAB  CAG
CONECT      BRA    1 CAL
CONECT      H1     1 CAD
CONECT      H2     1 CAE
CONECT      H3     1 CAG
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAM
CONECT      H8     1 CAN
END   
HET    DYC             22
HETNAM     DYC 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
FORMUL      DYC    C11 H7 Br1 N2 S1

RESIDUE   DYD     22
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  O08  H4
CONECT      C03    4 C02  C04  H5   H6
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    4 C04  C06  O07  H9
CONECT      C06    4 C05  H10  H11  H12
CONECT      O07    2 C05  H13
CONECT      O08    2 C02  H14
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 O07
CONECT      H14    1 O08
END   
HET    DYD             22
HETNAM     DYD (2S,5S)-hexane-2,5-diol
FORMUL      DYD    C6 H14 O2

RESIDUE   DYF     67
CONECT      C29    4 C30  C28  H1   H2
CONECT      C26    3 C25  C27  H3
CONECT      C25    3 C26  C23  H4
CONECT      O13    1 C12
CONECT      C21    4 N22  C20  H5   H6
CONECT      C17    3 N19  C16  O18
CONECT      O11    2 C10  H7
CONECT      N22    3 C21  C23  H8
CONECT      C10    4 O11  C12  C02  H9
CONECT      N19    3 C17  C20  H10
CONECT      C30    4 C29  C31  H11  H12
CONECT      C31    4 C30  H13  H14  H15
CONECT      N14    3 C15  C12  H16
CONECT      C28    4 C29  C27  H17  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C23    3 C25  N22  O24
CONECT      C20    4 C21  N19  H21  H22
CONECT      C16    4 C17  C15  H23  H24
CONECT      C15    4 N14  C16  H25  H26
CONECT      C12    3 O13  C10  N14
CONECT      C01    4 C02  H27  H28  H29
CONECT      C02    4 C10  C01  C03  C04
CONECT      C03    4 C02  H30  H31  H32
CONECT      C04    4 C02  O05  H33  H34
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    2 P06  H35
CONECT      O08    1 P06
CONECT      O09    2 P06  H36
CONECT      O18    1 C17
CONECT      O24    1 C23
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 O11
CONECT      H8     1 N22
CONECT      H9     1 C10
CONECT      H10    1 N19
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 N14
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C01
CONECT      H28    1 C01
CONECT      H29    1 C01
CONECT      H30    1 C03
CONECT      H31    1 C03
CONECT      H32    1 C03
CONECT      H33    1 C04
CONECT      H34    1 C04
xxCONECT      H35    1 O07
xxCONECT      H36    1 O09
END   
HET    DYF             67
HETNAM     DYF [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]ami
HETNAM   2 DYF no]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl
HETNAM   3 DYF -4-oxidanylidene-butyl] dihydrogen phosphate
FORMUL      DYF    C19 H36 N3 O8 P1

RESIDUE   DYG     39
CONECT      N      3 CA1  HN1  HN2
CONECT      OD2    2 CG1  HD2
CONECT      OD1    1 CG1
CONECT      CG1    3 OD2  OD1  CB1
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  H1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB2    1 CB2
CONECT      H1     1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
END   
HET    DYG             39
HETSYN     DYG CHROMOPHORE (ASP-TYR-GLY)
HETNAM     DYG (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphe
HETNAM   2 DYG nyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid
FORMUL      DYG    C15 H15 N3 O6

RESIDUE   DYH     41
CONECT      CAA    4 NH   HAA HAAA HAAB
CONECT      NH     3 CAA  CAH  HNH
CONECT      CAH    4 NH   CAG  CAI  HAH
CONECT      CAG    4 CAH  OAC  CAP  HAG
CONECT      OAC    2 CAG HOAC
CONECT      CAP    4 CAG  OAQ  HAP HAPA
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS  CAI  HAR
CONECT      CAS    4 CAR  CAK  HAS HASA
CONECT      CAI    4 CAH  CAR  OAJ  HAI
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 CAS  OAJ  CAE  CB
CONECT      CAE    3 CAK  OAB  OAF
CONECT      OAB    2 CAE HOAB
CONECT      OAF    1 CAE
CONECT      CB     4 CAK  CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      N      3 CA   HN   HNA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HNH    1 NH
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAI    1 CAI
CONECT     HOAB    1 OAB
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    DYH             41
HETNAM     DYH (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hy
HETNAM   2 DYH droxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-ca
HETNAM   3 DYH rboxylic acid
FORMUL      DYH    C12 H20 N2 O7

RESIDUE   DYJ     29
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   C06
CONECT      C10    3 C09  O12  O13
CONECT      CA     4 C    N    CB   H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H5
CONECT      CD     4 N    CG   H6   H7
CONECT      C06    3 N    C07  C08
CONECT      C07    4 C06  H8   H9   H10
CONECT      C08    3 C06  C09  H11
CONECT      C09    3 C10  C08  O11
CONECT      O11    1 C09
CONECT      O12    2 C10  H12
CONECT      O13    1 C10
CONECT      OXT    2 C    HXT
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CD
CONECT      H7     1 CD
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 O12
CONECT      HXT    1 OXT
END   
HET    DYJ             29
HETNAM     DYJ 1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
FORMUL      DYJ    C10 H13 N1 O5

RESIDUE   DYK     58
CONECT      C      4 N    H    HA   HB
CONECT      N      3 C    C1   C5
CONECT      O      2 C3   C6
CONECT      C1     4 N    C2   H1   H1A
CONECT      N1     3 C9   C13  HN1
CONECT      O1     2 C10  C12
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C13  C14
CONECT      C3     4 O    C2   C4   H3
CONECT      N3     2 C13  C16
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     3 C18  C19  HN4
CONECT      C5     4 N    C4   H5   H5A
CONECT      N5     2 C22  C23
CONECT      C6     3 O    C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 O1   C9   C11
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O1   H12 H12A H12B
CONECT      C13    3 N1   N2   N3
CONECT      C14    3 N2   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N3   C15  C17
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 N4   C17  H18
CONECT      C19    3 N4   C20  C23
CONECT      C20    3 C17  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N5   C21  H22
CONECT      C23    3 N5   C19  H23
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DYK             58
HETNAM     DYK N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(
HETNAM   2 DYK 1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
FORMUL      DYK    C24 H26 N6 O2

RESIDUE   DYL     17
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD   H7
CONECT      CD     3 CG   H8   H9
CONECT      O1     2 C    H10
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      H10    1 O1
END   
HET    DYL             17
HETNAM     DYL (2R)-2-aminopent-4-enoic acid
FORMUL      DYL    C5 H9 N1 O2

RESIDUE   DYM     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   O7   H6
CONECT      C7     4 C8   O7   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C6   C7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HO1B    1 O1B
END   
HET    DYM             37
HETSYN     DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDR
HETSYN   2 DYM OXY-4H-PYRAN-2-CARBOXYLIC ACID; 2,3-DIHYDROXYPROPYL ETH
HETSYN   3 DYM ER MIMETIC; (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-di
HETSYN   4 DYM deoxy-alpha-L-threo-hex-4-enosiduronic acid; (2R)-2,3-d
HETSYN   5 DYM ihydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-en
HETSYN   6 DYM osiduronic acid; (2R)-2,3-dihydroxypropyl 2-acetamido-2
HETSYN   7 DYM ,4-dideoxy-threo-hex-4-enosiduronic acid
HETNAM     DYM (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-alpha-
HETNAM   2 DYM L-threo-hex-4-enopyranosiduronic acid
FORMUL      DYM    C11 H17 N1 O8

RESIDUE   DYN    107
CONECT      PV     4 O1V  O2V  O3E  O5C
CONECT      PY     4 O1Y  O2Y  O3C  O5D
CONECT      PZ     4 O1Z  O2Z  O3D  O5B
CONECT      C1A    4 C2A  O3E  H1A H1AA
CONECT      N1C    3 C2C  C6C  C7C
CONECT      C1D    4 C2D  O4D  N9N  H1D
CONECT      N1I    2 C2I  C6I
CONECT      N1N    3 C2N  C6N HN1N
CONECT      O1V    1 PV
CONECT      O1Y    2 PY  HO1Y
CONECT      O1Z    1 PZ
CONECT      C2A    4 C1A  C3A  H2A H2AA
CONECT      C2B    4 C3B  O60  H2B H2BA
CONECT      C2C    4 N1C  C3C  H2C H2CA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  C6D
CONECT      C2I    3 N1I  N3I  H2I
CONECT      C2N    3 N1N  N2N  N3N
CONECT      N2N    3 C2N HN2N HN2A
CONECT      O2V    2 PV  HO2V
CONECT      O2Y    1 PY
CONECT      O2Z    2 PZ  HO2Z
CONECT      C3A    4 C2A  O59  H3A H3AA
CONECT      C3B    4 C2B  C4B  H3B H3BA
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 PY   C3C
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 PZ   C3D
CONECT      O3E    2 PV   C1A
CONECT      N3I    2 C2I  C4I
CONECT      N3N    2 C2N  C4N
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      C4C    4 C3C  C5C  C7C  H4C
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4I    3 N3I  C5I  C9I
CONECT      C4N    3 N3N  C5N  N9N
CONECT      O59    2 C3A HO59
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PZ   C5B
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PV   C5C
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PY   C5D
CONECT      C5I    3 C4I  C6I  N7I
CONECT      C5N    3 C4N  C6N  N7N
CONECT      O60    2 C2B HO60
CONECT      C6C    4 N1C  C9I  H6C H6CA
CONECT      C6D    4 O2D  H6D H6DA H6DB
CONECT      C6I    3 N1I  C5I  N6I
CONECT      N6I    3 C6I HN6I HN6A
CONECT      C6N    3 N1N  C5N  O6N
CONECT      O6N    1 C6N
CONECT      C7C    4 N1C  C4C  H7C H7CA
CONECT      N7I    3 C5I  C8I HN7I
CONECT      N7N    2 C5N  C8N
CONECT      C8I    3 N7I  C9I  H8I
CONECT      C8N    3 N7N  N9N  H8N
CONECT      C9I    3 C4I  C6C  C8I
CONECT      N9N    3 C1D  C4N  C8N
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT      H1D    1 C1D
CONECT     HN1N    1 N1N
xxCONECT     HO1Y    1 O1Y
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT      H2I    1 C2I
CONECT     HN2N    1 N2N
CONECT     HN2A    1 N2N
xxCONECT     HO2V    1 O2V
xxCONECT     HO2Z    1 O2Z
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H4C    1 C4C
CONECT      H4D    1 C4D
CONECT     HO59    1 O59
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HO60    1 O60
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     H6DB    1 C6D
CONECT     HN6I    1 N6I
CONECT     HN6A    1 N6I
CONECT      H7C    1 C7C
CONECT     H7CA    1 C7C
CONECT      H8I    1 C8I
CONECT      H8N    1 C8N
CONECT     HN7I    1 N7I
END   
HET    DYN            107
HETNAM     DYN 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimi
HETNAM   2 DYN din-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phos
HETNAM   3 DYN phoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphor
HETNAM   4 DYN yl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O-
HETNAM   5 DYN methylguanosine
FORMUL      DYN    C30 H47 N10 O17 P3

RESIDUE   DYP     59
CONECT      CAY    4 CAX HAY1 HAY2 HAY3
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    3 CAX  OBF  CAV
CONECT      OBF    1 CAW
CONECT      CAV    4 CAW  CAU  CAI  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  NAG HAT1 HAT2
CONECT      CAI    4 CAV  CAH HAI1 HAI2
CONECT      CAH    4 CAI  NAG HAH1 HAH2
CONECT      NAG    3 CAT  CAH  CAF
CONECT      CAF    4 NAG  CAE HAF1 HAF2
CONECT      CAE    3 CAF  CAS  CAD
CONECT      CAS    3 CAE  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAQ  HAC
CONECT      CAQ    3 CAR  CAC  N10
CONECT      N10    3 CAQ  C9   H10
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     3 C9   C7   N5
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C6   C4A
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DYP             59
HETNAM     DYP 1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL
HETNAM   2 DYP )PIPERIDIN-4-YL]PROPAN-1-ONE
FORMUL      DYP    C22 H28 N8 O1

RESIDUE   DYR     40
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C15    3 C14  N17  O16
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C01    3 C02  C06  H6
CONECT      C02    3 C01  C03  H7
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C01  C05  H9
CONECT      C08    3 C13  C09  N07
CONECT      C09    3 C10  C03  C08
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C14    4 C15  N07  H12  H13
CONECT      C18    3 C19  C23  N17
CONECT      C19    3 C20  C18  C25
CONECT      C23    3 C22  C18  CL1
CONECT      C25    2 C19  N26
CONECT      N07    3 C04  C08  C14
CONECT      N17    3 C15  C18  H14
CONECT      N26    1 C25
CONECT      O16    1 C15
CONECT      CL1    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 N17
END   
HET    DYR             40
HETNAM     DYR 2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamid
HETNAM   2 DYR e
FORMUL      DYR    C21 H14 Cl1 N3 O1

RESIDUE   DYS     34
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CXP
CONECT      CXP    3 SG   CXH  CXQ
CONECT      CXH    3 CXP  CXN  HXH
CONECT      CXQ    3 CXP  OXF  CXO
CONECT      OXF    2 CXQ HOXF
CONECT      CXO    3 CXQ  OXE  CXG
CONECT      OXE    2 CXO HOXE
CONECT      CXG    3 CXO  CXN  HXG
CONECT      CXN    3 CXH  CXG  CXJ
CONECT      CXJ    4 CXN  CXI HXJ1 HXJ2
CONECT      CXI    4 CXJ  NXA HXI1 HXI2
CONECT      NXA    3 CXI HXA1 HXA2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXH    1 CXH
CONECT     HOXF    1 OXF
CONECT     HOXE    1 OXE
CONECT      HXG    1 CXG
CONECT     HXJ1    1 CXJ
CONECT     HXJ2    1 CXJ
CONECT     HXI1    1 CXI
CONECT     HXI2    1 CXI
CONECT     HXA1    1 NXA
CONECT     HXA2    1 NXA
END   
HET    DYS             34
HETNAM     DYS S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine
FORMUL      DYS    C11 H16 N2 O4 S1

RESIDUE   DYT     18
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAK
CONECT      OAB    2 CAI  H1
CONECT      CAK    4 CAI  CL1  CAF  HAK
CONECT      CL1    1 CAK
CONECT      CAF    4 CAK  CAJ  HAG  HAF
CONECT      CAJ    3 CAF  CAE  NAH
CONECT      CAE    3 CAJ  NAG  HAE
CONECT      NAG    2 CAE  CAD
CONECT      CAD    3 NAG  NAH  HAD
CONECT      NAH    3 CAJ  CAD  HAH
CONECT      H1     1 OAB
CONECT      HAK    1 CAK
CONECT      HAG    1 CAF
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAH    1 NAH
END   
HET    DYT             18
HETNAM     DYT (2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic ac
HETNAM   2 DYT id
FORMUL      DYT    C6 H7 Cl1 N2 O2

RESIDUE   DYU     50
CONECT      C10    3 C11  N09  N14
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C15  C21  C19
CONECT      C21    4 C20  H2   H3   H4
CONECT      C22    4 C18  H5   H6   H7
CONECT      C26    4 C03  H8   H9   H10
CONECT      C01    3 C02  C06  H11
CONECT      C02    3 C01  C03  C27
CONECT      C03    3 C26  C02  C04
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N09  O08
CONECT      C11    3 C10  C12  C25
CONECT      C12    3 C11  C23  N13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  C22  C19
CONECT      C19    3 C20  C18  H15
CONECT      C23    4 C12  S24  H16  H17
CONECT      C25    4 C11  S24  H18  H19
CONECT      C27    4 C02  H20  H21  H22
CONECT      N09    3 C10  C07  H23
CONECT      N13    2 C12  N14
CONECT      N14    3 C10  C15  N13
CONECT      O08    1 C07
CONECT      S24    2 C23  C25
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 N09
END   
HET    DYU             50
HETNAM     DYU ~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]py
HETNAM   2 DYU razol-3-yl]-3,4-dimethyl-benzamide
FORMUL      DYU    C22 H23 N3 O1 S1

RESIDUE   DYV     65
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C5   N1   O6
CONECT      C8     3 N1   N2   N4
CONECT      C11    3 C12  C10  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  O1   C16
CONECT      C17    4 C18  N1   H7   H8
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  CL1
CONECT      C25    4 C26  N5   H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  C28  H16  H17
CONECT      C28    4 C27  N5   C29  H18
CONECT      C1     3 C2   C6   H19
CONECT      N1     3 C7   C8   C17
CONECT      N2     3 C4   C8   C9
CONECT      C9     3 N2   N3   C10
CONECT      N3     2 C9   N4
CONECT      N4     2 C8   N3
CONECT      C10    3 C11  C9   C16
CONECT      O1     2 C14  C15
CONECT      C15    4 O1   H20  H21  H22
CONECT      C16    3 C14  C10  O2
CONECT      O2     2 C16  H23
CONECT      CL1    1 C23
CONECT      C24    3 C21  O3   N5
CONECT      O3     1 C24
CONECT      N5     3 C25  C28  C24
CONECT      C29    3 C28  O4   O5
CONECT      O4     2 C29  H24
CONECT      O5     1 C29
CONECT      O6     1 C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C1
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 O2
CONECT      H24    1 O4
END   
HET    DYV             65
HETNAM     DYV 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2
HETNAM   2 DYV ,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-
HETNAM   3 DYV carbonyl)-L-proline
FORMUL      DYV    C29 H24 Cl1 N5 O6

RESIDUE   DYW     30
CONECT      C49    4 C50  C48  H1   H2
CONECT      C50    3 C49  O51  O52
CONECT      C02    3 C48  N03  O01
CONECT      C04    4 C05  C08  N03  H3
CONECT      C05    4 C04  C06  H4   H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C06  N03  H8   H9
CONECT      C08    3 C04  O47  O1
CONECT      C48    4 C49  C02  N53  H11
CONECT      N03    3 C02  C04  C07
CONECT      N53    3 C48  H12  H13
CONECT      O01    1 C02
CONECT      O47    1 C08
CONECT      O51    1 C50
CONECT      O52    2 C50  H15
CONECT      H1     1 C49
CONECT      H2     1 C49
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H11    1 C48
CONECT      H12    1 N53
CONECT      H13    1 N53
CONECT      H15    1 O52
CONECT      O1     2 C08  H10
CONECT      H10    1 O1
END   
HET    DYW             30
HETNAM     DYW (2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-
HETNAM   2 DYW butanoyl]pyrrolidine-2-carboxylic acid
FORMUL      DYW    C9 H14 N2 O5

RESIDUE   DYX     57
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C17    4 C06  S18  H3   H4
CONECT      C22    4 C26  C01  C23  C27
CONECT      C24    4 C23  C25  H5   H6
CONECT      C26    4 C22  C25  H7   H8
CONECT      C28    3 C27  C29  H9
CONECT      C01    3 C22  N03  O02
CONECT      C04    3 C05  N03  N08
CONECT      C05    3 C04  C06  C19
CONECT      C06    3 C17  C05  N07
CONECT      C09    3 C10  C14  N08
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C13  C11  O15
CONECT      C14    3 C13  C09  H11
CONECT      C16    4 O15  H12  H13  H14
CONECT      C19    4 C05  S18  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C27    3 C22  C28  C32
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C29  C31  CL1
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C27  C31  H23
CONECT      N03    3 C01  C04  H24
CONECT      N07    2 C06  N08
CONECT      N08    3 C04  C09  N07
CONECT      O02    1 C01
CONECT      O15    2 C12  C16
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT      S18    4 C17  C19  O20  O21
CONECT      CL1    1 C30
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 N03
END   
HET    DYX             57
HETNAM     DYX 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxida
HETNAM   2 DYX nylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopen
HETNAM   3 DYX tane-1-carboxamide
FORMUL      DYX    C24 H24 Cl1 N3 O4 S1

RESIDUE   DYY     48
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAZ    3 CAY  OBA  CAM
CONECT      OBA    2 CAZ  CBB
CONECT      CBB    4 OBA  CAO  HBB HBBA
CONECT      CAO    4 CBB  OAN  HAO HAOA
CONECT      OAN    2 CAO  CAM
CONECT      CAM    3 CAZ  OAN  CAL
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  CAX  HAK
CONECT      CAX    3 CAY  CAK  SAW
CONECT      SAW    4 CAX  OBD  OAJ  NAV
CONECT      OBD    1 SAW
CONECT      OAJ    1 SAW
CONECT      NAV    3 SAW  CAU  CAI
CONECT      CAU    4 NAV  CAT  HAU HAUA
CONECT      CAT    4 CAU  NAG  HAT HATA
CONECT      CAI    4 NAV  CAH  HAI HAIA
CONECT      CAH    4 CAI  NAG  HAH HAHA
CONECT      NAG    3 CAT  CAH  SAF
CONECT      SAF    4 NAG  OAS  OAB  CAE
CONECT      OAS    1 SAF
CONECT      OAB    1 SAF
CONECT      CAE    3 SAF  CAD  CAR
CONECT      CAD    3 CAE  FAA  CAC
CONECT      FAA    1 CAD
CONECT      CAC    3 CAD  CAP  HAC
CONECT      CAP    3 CAC  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAE  CAQ  FBC
CONECT      FBC    1 CAR
CONECT      HAY    1 CAY
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAC    1 CAC
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
END   
HET    DYY             48
HETNAM     DYY 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-ben
HETNAM   2 DYY zodioxin-6-ylsulfonyl)piperazine
FORMUL      DYY    C18 H18 F2 N2 O6 S2

RESIDUE   DYZ     34
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      N3     3 C4   C2   CAK
CONECT      CAN    4 CAM  H3   H4   H5
CONECT      CAM    4 CAN  N7   H6   H7
CONECT      N7     3 C5   C8   CAM
CONECT      N9     2 C4   C8
CONECT      O6     1 C6
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAK    4 N3   CAL  H8   H9
CONECT      CAL    3 CAK  CAP  CAT
CONECT      CAP    3 CAL  CAQ  H10
CONECT      CAQ    3 CAP  CAR  H11
CONECT      CAR    3 CAQ  CAS  H12
CONECT      CAS    3 CAR  CAT  H13
CONECT      CAT    3 CAL  CAS  H14
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAP
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAS
CONECT      H14    1 CAT
END   
HET    DYZ             34
HETNAM     DYZ 7-ethyl-3-(phenylmethyl)purine-2,6-dione
FORMUL      DYZ    C14 H14 N4 O2

RESIDUE    DZ     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H1'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C5   ON1  ON2
CONECT      ON1    1 N
CONECT      ON2    1 N
CONECT      N4     3 C4   H42  H41
CONECT      C2'    4 C1'  C3' H2''  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      OP3    2 P    H4
xxCONECT      H1     1 OP1
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H42    1 N4
CONECT      H41    1 N4
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
xxCONECT      H4     1 OP3
END   
HET    DZ              37
HETNAM     DZ  [(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanyliden
HETNAM   2 DZ  e-1~{H}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dih
HETNAM   3 DZ  ydrogen phosphate
FORMUL      DZ     C10 H14 N3 O9 P1

RESIDUE   DZ0     51
CONECT      OAC    1 CAU
CONECT      CAU    3 OAC  CAZ  CAT
CONECT      CAZ    3 CAU  CAK  CAW
CONECT      CAK    3 CAZ  CAY  H1
CONECT      CAY    3 CAK  CAX  H2
CONECT      CAX    3 CAY  OAR  CAJ
CONECT      OAR    2 CAX  CAA
CONECT      CAA    4 OAR  H3   H4   H5
CONECT      CAJ    3 CAX  CAW  H6
CONECT      CAW    3 CAZ  CAJ  CAP
CONECT      CAP    4 CAW  CAT  H7   H27
CONECT      CAT    3 CAU  CAP  CAD
CONECT      CAD    3 CAT  CBA  H8
CONECT      CBA    4 CAD  CAM  CAL  H10
CONECT      CAM    4 CBA  CAO  H11  H12
CONECT      CAO    4 CAM  NBB  H13  H14
CONECT      CAL    4 CBA  CAN  H15  H16
CONECT      CAN    4 CAL  NBB  H17  H18
CONECT      NBB    3 CAO  CAN  CAQ
CONECT      CAQ    4 NBB  CAV  H20  H21
CONECT      CAV    3 CAQ  CAH  CAI
CONECT      CAH    3 CAV  CAF  H22
CONECT      CAF    3 CAH  CAE  H23
CONECT      CAE    3 CAF  CAG  H24
CONECT      CAG    3 CAE  CAI  H25
CONECT      CAI    3 CAV  CAG  H26
CONECT      H1     1 CAK
CONECT      H2     1 CAY
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAJ
CONECT      H7     1 CAP
CONECT      H8     1 CAD
CONECT      H10    1 CBA
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAH
CONECT      H23    1 CAF
CONECT      H24    1 CAE
CONECT      H25    1 CAG
CONECT      H26    1 CAI
CONECT      H27    1 CAP
END   
HET    DZ0             51
HETNAM     DZ0 (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]me
HETNAM   2 DZ0 thylidene]-3~{H}-inden-1-one
FORMUL      DZ0    C23 H25 N1 O2

RESIDUE   DZ1     33
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAN    3 CAA  CAH  CAT
CONECT      CAH    3 CAN  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAO    3 CAI  CAB  CAT
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAT    3 CAN  CAO  CAM
CONECT      CAM    3 CAT  OAC  NAL
CONECT      OAC    1 CAM
CONECT      NAL    3 CAM  CAR HNAL
CONECT      CAR    3 NAL  CAJ  CAK
CONECT      CAJ    3 CAR  CAP  HAJ
CONECT      CAP    3 CAJ BRAE  CAS
CONECT     BRAE    1 CAP
CONECT      CAS    3 CAP  OAD  CAQ
CONECT      OAD    2 CAS HOAD
CONECT      CAQ    3 CAS BRAF  CAK
CONECT     BRAF    1 CAQ
CONECT      CAK    3 CAR  CAQ  HAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAL    1 NAL
CONECT      HAJ    1 CAJ
CONECT     HOAD    1 OAD
CONECT      HAK    1 CAK
END   
HET    DZ1             33
HETNAM     DZ1 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
FORMUL      DZ1    C15 H13 Br2 N1 O2

RESIDUE   DZ2     27
CONECT      CAJ    3 CAQ  CAS  HAJ
CONECT      CAQ    3 CAJ BRAE  CAP
CONECT     BRAE    1 CAQ
CONECT      CAP    3 CAQ  OAB  CAR
CONECT      OAB    2 CAP HOAB
CONECT      CAR    3 CAP BRAF  CAK
CONECT     BRAF    1 CAR
CONECT      CAK    3 CAR  CAS  HAK
CONECT      CAS    3 CAJ  CAK  NAL
CONECT      NAL    3 CAS  CAM HNAL
CONECT      CAM    3 NAL  OAA  CAT
CONECT      OAA    1 CAM
CONECT      CAT    3 CAM  CAI  CAO
CONECT      CAI    3 CAT  CAN  HAI
CONECT      CAN    3 CAI CLAC  CAG
CONECT     CLAC    1 CAN
CONECT      CAG    3 CAN  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAT  CAH CLAD
CONECT     CLAD    1 CAO
CONECT      HAJ    1 CAJ
CONECT     HOAB    1 OAB
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    DZ2             27
HETNAM     DZ2 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
FORMUL      DZ2    C13 H7 Br2 Cl2 N1 O2

RESIDUE   DZ3     34
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAN    3 CAA  CAJ  CAS
CONECT      CAJ    3 CAN  CAU  HAJ
CONECT      CAS    3 CAN  OAD  CAO
CONECT      OAD    2 CAS HOAD
CONECT      CAO    3 CAS  CAB  CAK
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAK    3 CAO  CAU  HAK
CONECT      CAU    3 CAJ  CAK  CAM
CONECT      CAM    3 CAU  OAC  NAL
CONECT      OAC    1 CAM
CONECT      NAL    3 CAM  CAR HNAL
CONECT      CAR    3 NAL  CAH  CAI
CONECT      CAH    3 CAR  CAP  HAH
CONECT      CAP    3 CAH BRAF  CAT
CONECT     BRAF    1 CAP
CONECT      CAT    3 CAP  OAE  CAQ
CONECT      OAE    2 CAT HOAE
CONECT      CAQ    3 CAT BRAG  CAI
CONECT     BRAG    1 CAQ
CONECT      CAI    3 CAR  CAQ  HAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HOAD    1 OAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAH    1 CAH
CONECT     HOAE    1 OAE
CONECT      HAI    1 CAI
END   
HET    DZ3             34
HETNAM     DZ3 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylb
HETNAM   2 DZ3 enzamide
FORMUL      DZ3    C15 H13 Br2 N1 O3

RESIDUE   DZ4     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      PB     4 O1B  O2B  N3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    3 PA   PB  HN3A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3A    1 N3A
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    DZ4             47
HETNAM     DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph
HETNAM   2 DZ4 osphoryl]amino}phosphoryl]adenosine
FORMUL      DZ4    C10 H17 N6 O11 P3

RESIDUE   DZ5     20
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  S13
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  F10  C11
CONECT      F10    1 C09
CONECT      C11    3 C09  C12  H5
CONECT      C12    3 C06  C11  H6
CONECT      S13    2 C04  H7
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 S13
END   
HET    DZ5             20
HETNAM     DZ5 (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid
FORMUL      DZ5    C9 H7 F1 O2 S1

RESIDUE   DZ6     81
CONECT      CBN    4 CBO  NBM  H1   H2
CONECT      CBO    4 CBN  NBP  H3   H4
CONECT      NBP    3 CBO  CBS  CBQ
CONECT      CBS    4 NBP  H6   H7   H8
CONECT      CBQ    4 NBP  CBR  H9   H10
CONECT      CBR    4 CBQ  NBM  H11  H12
CONECT      NBM    3 CBN  CBR  CBE
CONECT      CBE    3 NBM  CBD  CBF
CONECT      CBD    3 CBE  CBC  H13
CONECT      CBF    3 CBE  CBG  H14
CONECT      CBG    3 CBF  CBI  CBH
CONECT      CBI    4 CBG  CBK  CBJ  H15
CONECT      CBK    4 CBI  H16  H17  H18
CONECT      CBJ    4 CBI  H19  H20  H21
CONECT      CBH    3 CBG  CBC  H22
CONECT      CBC    3 CBD  CBH  NBA
CONECT      NBA    3 CBC  CAZ  H23
CONECT      CAZ    3 NBA  OBB  CAW
CONECT      OBB    1 CAZ
CONECT      CAW    3 CAZ  CAX  CAV
CONECT      CAX    3 CAW  CAY  CAS
CONECT      CAY    4 CAX  H24  H25  H26
CONECT      CAV    3 CAW  CAU  H27
CONECT      CAU    3 CAV  CAT  H28
CONECT      CAT    3 CAU  CAS  H29
CONECT      CAS    3 CAX  CAT  CAR
CONECT      CAR    2 CAS  CAQ
CONECT      CAQ    2 CAR  CAP
CONECT      CAP    3 CAQ  CAO  NAL
CONECT      CAO    3 CAP  NAN  H30
CONECT      NAN    2 CAO  CAK
CONECT      CAK    3 NAN  CAJ  NAL
CONECT      CAJ    3 CAK  NAI  H31
CONECT      NAI    2 CAJ  CAH
CONECT      NAL    3 CAP  CAK  CAM
CONECT      CAM    3 NAL  CAH  H32
CONECT      CAH    3 NAI  CAM  CAD
CONECT      CAD    3 CAH  CAC  CAE
CONECT      CAC    3 CAD  CAB  H33
CONECT      CAB    3 CAC  CAA  H34
CONECT      CAA    3 CAB  NAG  CAF
CONECT      NAG    3 CAA  H35  H36
CONECT      CAF    3 CAA  CAE  H37
CONECT      CAE    3 CAD  CAF  H38
CONECT      H1     1 CBN
CONECT      H2     1 CBN
CONECT      H3     1 CBO
CONECT      H4     1 CBO
CONECT      H6     1 CBS
CONECT      H7     1 CBS
CONECT      H8     1 CBS
CONECT      H9     1 CBQ
CONECT      H10    1 CBQ
CONECT      H11    1 CBR
CONECT      H12    1 CBR
CONECT      H13    1 CBD
CONECT      H14    1 CBF
CONECT      H15    1 CBI
CONECT      H16    1 CBK
CONECT      H17    1 CBK
CONECT      H18    1 CBK
CONECT      H19    1 CBJ
CONECT      H20    1 CBJ
CONECT      H21    1 CBJ
CONECT      H22    1 CBH
CONECT      H23    1 NBA
CONECT      H24    1 CAY
CONECT      H25    1 CAY
CONECT      H26    1 CAY
CONECT      H27    1 CAV
CONECT      H28    1 CAU
CONECT      H29    1 CAT
CONECT      H30    1 CAO
CONECT      H31    1 CAJ
CONECT      H32    1 CAM
CONECT      H33    1 CAC
CONECT      H34    1 CAB
CONECT      H35    1 NAG
CONECT      H36    1 NAG
CONECT      H37    1 CAF
CONECT      H38    1 CAE
END   
HET    DZ6             81
HETNAM     DZ6 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethyn
HETNAM   2 DZ6 yl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-
HETNAM   3 DZ6 2-yl-phenyl]benzamide
FORMUL      DZ6    C36 H37 N7 O1

RESIDUE   DZ7     55
CONECT      OAC    1 CAU
CONECT      CAU    3 OAC  CAZ  CAT
CONECT      CAZ    3 CAU  CAK  CAW
CONECT      CAK    3 CAZ  CAY  H1
CONECT      CAY    3 CAK  OAS  CAX
CONECT      OAS    2 CAY  CAB
CONECT      CAB    4 OAS  H2   H3   H4
CONECT      CAX    3 CAY  OAR  CAJ
CONECT      OAR    2 CAX  CAA
CONECT      CAA    4 OAR  H5   H6   H7
CONECT      CAJ    3 CAX  CAW  H8
CONECT      CAW    3 CAZ  CAJ  CAP
CONECT      CAP    4 CAW  CAT  H9   H29
CONECT      CAT    3 CAU  CAP  CAD
CONECT      CAD    3 CAT  CBA  H10
CONECT      CBA    4 CAD  CAM  CAL  H12
CONECT      CAM    4 CBA  CAO  H13  H14
CONECT      CAO    4 CAM  NBB  H15  H16
CONECT      CAL    4 CBA  CAN  H17  H18
CONECT      CAN    4 CAL  NBB  H19  H20
CONECT      NBB    3 CAO  CAN  CAQ
CONECT      CAQ    4 NBB  CAV  H22  H23
CONECT      CAV    3 CAQ  CAH  CAI
CONECT      CAH    3 CAV  CAF  H24
CONECT      CAF    3 CAH  CAE  H25
CONECT      CAE    3 CAF  CAG  H26
CONECT      CAG    3 CAE  CAI  H27
CONECT      CAI    3 CAV  CAG  H28
CONECT      H1     1 CAK
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAJ
CONECT      H9     1 CAP
CONECT      H10    1 CAD
CONECT      H12    1 CBA
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAH
CONECT      H25    1 CAF
CONECT      H26    1 CAE
CONECT      H27    1 CAG
CONECT      H28    1 CAI
CONECT      H29    1 CAP
END   
HET    DZ7             55
HETNAM     DZ7 (2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-y
HETNAM   2 DZ7 l]methylidene]-3~{H}-inden-1-one
FORMUL      DZ7    C24 H27 N1 O3

RESIDUE   DZ8     51
CONECT      C96    4 C94 H961 H962 H963
CONECT      C94    4 C96  C95  N94  H94
CONECT      C95    4 C94 H951 H952 H953
CONECT      N94    3 C94  C93 HN94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F2   N1
CONECT      F2     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C81
CONECT      C81    4 C8   C1' H811 H812
CONECT      C1'    3 C81  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C7'
CONECT      C7'    4 O3'  O1' H7'1 H7'2
CONECT      O1'    2 C7'  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  I
CONECT      I      1 C2'
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H94    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
CONECT     HN94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H3'    1 C3'
END   
HET    DZ8             51
HETNAM     DZ8 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(
HETNAM   2 DZ8 ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
FORMUL      DZ8    C19 H22 F1 I1 N6 O2

RESIDUE   DZ9     37
CONECT      CAL    3 CAR  CAS  HAL
CONECT      CAR    3 CAL  FAC  CAG
CONECT      FAC    1 CAR
CONECT      CAG    3 CAR  CAE  HAG
CONECT      CAE    3 CAG  CAH  HAE
CONECT      CAH    3 CAE  CAS  HAH
CONECT      CAS    3 CAL  CAH  NAN
CONECT      NAN    3 CAS  CAQ HNAN
CONECT      CAQ    3 NAN  OAB  CAW
CONECT      OAB    1 CAQ
CONECT      CAW    3 CAQ  CAT  SAP
CONECT      CAT    3 CAW  NAA  CAX
CONECT      NAA    3 CAT HNAA HNAB
CONECT      SAP    2 CAW  CAY
CONECT      CAY    3 SAP  NAM  CAX
CONECT      NAM    2 CAY  CAU
CONECT      CAX    3 CAT  CAY  CAK
CONECT      CAK    3 CAX  CAJ  HAK
CONECT      CAJ    3 CAK  CAU  HAJ
CONECT      CAU    3 NAM  CAJ  CAV
CONECT      CAV    3 CAU  CAI  SAO
CONECT      CAI    3 CAV  CAD  HAI
CONECT      CAD    3 CAI  CAF  HAD
CONECT      CAF    3 CAD  SAO  HAF
CONECT      SAO    2 CAV  CAF
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HNAN    1 NAN
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    DZ9             37
HETNAM     DZ9 3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]
HETNAM   2 DZ9 pyridine-2-carboxamide
FORMUL      DZ9    C18 H12 F1 N3 O1 S2

RESIDUE   DZA     23
CONECT      O10    2 C09  H10
CONECT      C09    3 O10  O11  C08
CONECT      O11    1 C09
CONECT      C08    4 C09  C07 H081 H082
CONECT      C07    4 C08  C02 H071 H072
CONECT      C02    3 C07  O01  N03
CONECT      O01    1 C02
CONECT      N03    3 C02  N04  H03
CONECT      N04    3 N03  C06  C05
CONECT      C06    4 N04 H061 H062 H063
CONECT      C05    4 N04 H051 H052 H053
CONECT      H10    1 O10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H03    1 N03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H053    1 C05
END   
HET    DZA             23
HETNAM     DZA DAMINOZIDE
FORMUL      DZA    C6 H12 N2 O3

RESIDUE   DZB     38
CONECT      C3     3 C4   N2   C9
CONECT      C4     3 C3   N5   O7
CONECT      N2     2 C3   S6
CONECT      C11    4 C12  N10  H2   H3
CONECT      C12    4 C11  C13  C19  H4
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C13  C17  H9
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C19  C23  H14
CONECT      C9     3 C3   N10  O27
CONECT      N10    3 C11  C9   H15
CONECT      N5     2 C4   S6
CONECT      O27    1 C9
CONECT      O7     2 C4   H17
CONECT      S6     2 N2   N5
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 N10
CONECT      H17    1 O7
END   
HET    DZB             38
HETNAM     DZB N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-car
HETNAM   2 DZB boxamide
FORMUL      DZB    C17 H15 N3 O2 S1

RESIDUE   DZC     63
CONECT      CAA    3 CAF  NAB  H1
CONECT      CAC    3 CAD  NAB  H2
CONECT      CAD    3 CAC  NAE  NAG
CONECT      CAF    3 CAA  NAE  H3
CONECT      CAH    3 CAI  NAG  H4
CONECT      CAI    3 CAH  CAJ  NAE
CONECT      CAJ    2 CAI  CAK
CONECT      CAK    2 CAJ  CAL
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H5
CONECT      CAN    3 CAM  CAO  H6
CONECT      CAO    3 CAN  CAP  H7
CONECT      CAP    3 CAO  CAQ  CAS
CONECT      CAQ    3 CAL  CAP  CAR
CONECT      CAR    4 CAQ  H8   H9   H10
CONECT      CAS    3 CAP  NAT  OAU
CONECT      CAV    3 CAW  NAT  CBA
CONECT      CAW    3 CAV  CAX  H11
CONECT      CAX    3 CAW  CAY  NBC
CONECT      CAY    3 CAX  CAZ  H12
CONECT      CAZ    3 CAY  CBA  CBB
CONECT      NAB    2 CAA  CAC
CONECT      NAE    3 CAD  CAF  CAI
CONECT      NAG    2 CAD  CAH
CONECT      NAT    3 CAS  CAV  H13
CONECT      OAU    1 CAS
CONECT      CBA    3 CAV  CAZ  H14
CONECT      CBB    4 CAZ  FBJ  FBK  FBL
CONECT      CBD    4 CBE  NBC  H15  H16
CONECT      CBE    4 CBD  NBF  H17  H18
CONECT      CBG    4 CBH  NBF  H19  H20
CONECT      CBH    4 CBG  NBC  H21  H22
CONECT      CBI    4 NBF  H23  H24  H25
CONECT      NBC    3 CAX  CBD  CBH
CONECT      NBF    3 CBE  CBG  CBI
CONECT      FBJ    1 CBB
CONECT      FBK    1 CBB
CONECT      FBL    1 CBB
CONECT      H1     1 CAA
CONECT      H2     1 CAC
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAO
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAW
CONECT      H12    1 CAY
CONECT      H13    1 NAT
CONECT      H14    1 CBA
CONECT      H15    1 CBD
CONECT      H16    1 CBD
CONECT      H17    1 CBE
CONECT      H18    1 CBE
CONECT      H19    1 CBG
CONECT      H20    1 CBG
CONECT      H21    1 CBH
CONECT      H22    1 CBH
CONECT      H23    1 CBI
CONECT      H24    1 CBI
CONECT      H25    1 CBI
END   
HET    DZC             63
HETNAM     DZC 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[
HETNAM   2 DZC 3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]be
HETNAM   3 DZC nzamide
FORMUL      DZC    C28 H25 F3 N6 O1

RESIDUE   DZD     77
CONECT      O68    1 C66
CONECT      C66    3 O68  N67  C64
CONECT      N67    3 C66 HN67 HN6A
CONECT      C64    3 C66  C63  C65
CONECT      C63    3 C64  C62  H63
CONECT      C62    3 C63  C61  H62
CONECT      C61    3 C62  C60  H61
CONECT      C65    3 C64  C60  H65
CONECT      C60    3 C61  C65  C59
CONECT      C59    4 C60  N47  H59 H59A
CONECT      N47    3 C59  C48  C46
CONECT      C48    4 N47  C49  H48 H48A
CONECT      C49    4 C48  O50  C45  H49
CONECT      O50    2 C49 HO50
CONECT      C46    4 N47  C45  H46 H46A
CONECT      C45    4 C49  C46  C38  H45
CONECT      C38    4 C45  O35  H38 H38A
CONECT      O35    2 C38  P34
CONECT      P34    4 O35  O36  O37  C31
CONECT      O36    1 P34
CONECT      O37    2 P34 HO37
CONECT      C31    4 P34  P30  H31 H31A
CONECT      P30    4 C31  O32  O33  O29
CONECT      O32    2 P30 HO32
CONECT      O33    1 P30
CONECT      O29    2 P30  C20
CONECT      C20    4 O29  C17  H20 H20A
CONECT      C17    4 C20  C18  O16  H17
CONECT      C18    4 C17  O21  C19  H18
CONECT      O21    2 C18 HO21
CONECT      C19    4 C18  O20  C15  H19
CONECT      O20    2 C19 HO20
CONECT      C15    4 C19  O16  N9   H15
CONECT      O16    2 C17  C15
CONECT      N9     3 C15  C3   C8
CONECT      C3     3 N9   C2   N4
CONECT      C2     3 C3   N7   C1
CONECT      N7     2 C2   C8
CONECT      C8     3 N9   N7   H8
CONECT      C1     3 C2   N10  N6
CONECT      N10    3 C1  HN10 HN1A
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N4   H5
CONECT      N4     2 C3   C5
CONECT     HN67    1 N67
CONECT     HN6A    1 N67
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      H61    1 C61
CONECT      H65    1 C65
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     HO50    1 O50
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT      H38    1 C38
CONECT     H38A    1 C38
xxCONECT     HO37    1 O37
CONECT      H31    1 C31
CONECT     H31A    1 C31
xxCONECT     HO32    1 O32
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO21    1 O21
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H5     1 C5
END   
HET    DZD             77
HETNAM     DZD 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydro
HETNAM   2 DZD xypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(h
HETNAM   3 DZD ydroxy)phosphoryl]adenosine
FORMUL      DZD    C24 H33 N7 O11 P2

RESIDUE   DZE     36
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C14    4 C15  C16  C17  O13
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      O13    2 C14  C11
CONECT      C11    3 O13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C4  HN10
CONECT      C4     4 N10  C2   C5   H4
CONECT      C2     3 C4   C1   O3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O3     1 C2
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O8   O7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O7     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN10    1 N10
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    DZE             36
HETNAM     DZE methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentano
HETNAM   2 DZE ate
FORMUL      DZE    C11 H19 N1 O5

RESIDUE   DZF     52
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DZF             52
HETNAM     DZF 5-DEAZAFOLIC ACID
FORMUL      DZF    C20 H20 N6 O6

RESIDUE   DZG     52
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      OAS    2 CAA  CAV
CONECT      CAV    3 OAS  CAG  CAF
CONECT      CAG    3 CAV  CAI  HAG
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAF    3 CAV  CAH  HAF
CONECT      CAH    3 CAF  CAW  HAH
CONECT      CAW    3 CAI  CAH  SBC
CONECT      SBC    4 CAW  OAB  OAC  NBA
CONECT      OAB    1 SBC
CONECT      OAC    1 SBC
CONECT      NBA    3 SBC  CAP  CAO
CONECT      CAP    4 NBA  CAR  HAP HAPA
CONECT      CAR    4 CAP  NBB  HAR HARA
CONECT      CAO    4 NBA  CAQ  HAO HAOA
CONECT      CAQ    4 CAO  NBB  HAQ HAQA
CONECT      NBB    3 CAR  CAQ  SBD
CONECT      SBD    4 NBB  OAD  OAE  CAX
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAX    3 SBD  CAL  CAJ
CONECT      CAL    3 CAX  CAZ  HAL
CONECT      CAZ    3 CAL  OAU  CAY
CONECT      OAU    2 CAZ  CAN
CONECT      CAN    4 OAU  CAM  HAN HANA
CONECT      CAM    4 CAN  OAT  HAM HAMA
CONECT      OAT    2 CAM  CAY
CONECT      CAY    3 CAZ  OAT  CAK
CONECT      CAK    3 CAY  CAJ  HAK
CONECT      CAJ    3 CAX  CAK  HAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
END   
HET    DZG             52
HETNAM     DZG 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-meth
HETNAM   2 DZG oxyphenyl)sulfonyl]piperazine
FORMUL      DZG    C19 H22 N2 O7 S2

RESIDUE   DZH     63
CONECT      C4     3 N1   C3   O1
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C6   C7   N1
CONECT      C6     3 C5   C10  C1
CONECT      C11    4 C12  N2   H2   H3
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  S1
CONECT      C10    3 C6   C9   H6
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C14  C12  H7
CONECT      N1     3 C4   C5   H8
CONECT      N2     3 C11  S1   H9
CONECT      C3     4 C4   C2   H10  H11
CONECT      N3     3 C18  C19  C20
CONECT      C1     4 C6   C2   H12  H13
CONECT      C2     4 C3   C1   H14  H15
CONECT      O1     1 C4
CONECT      S1     4 C9   N2   O2   O3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 N3   C15  H18  H19
CONECT      C19    3 N3   N4   O5
CONECT      C20    3 N3   C21  N5
CONECT      C21    3 C20  C22  N6
CONECT      C22    3 C21  N4   O4
CONECT      N4     3 C19  C22  H20
CONECT      N5     2 C20  C23
CONECT      C23    3 N5   N6   H21
CONECT      N6     3 C21  C23  C24
CONECT      O4     1 C22
CONECT      O5     1 C19
CONECT      C24    4 N6   C25  H22  H23
CONECT      C25    4 C24  H24  H25  H26
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 N1
CONECT      H9     1 N2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 N4
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
END   
HET    DZH             63
HETNAM     DZH ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]met
HETNAM   2 DZH hyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1
HETNAM   3 DZH -benzazepine-7-sulfonamide
FORMUL      DZH    C25 H26 N6 O5 S1

RESIDUE   DZI     30
CONECT      C11    3 C12  C02  C19
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C15  O14
CONECT      C15    3 C13  C17  O16
CONECT      C02    3 C11  N03  O01
CONECT      C05    3 C06  N04 H051
CONECT      C06    3 C05  C07  N10
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  N10 H091
CONECT      C17    3 C15  C19  O18
CONECT      C19    3 C11  C17 H191
CONECT      N03    3 C02  N04 H031
CONECT      N04    2 C05  N03
CONECT      N10    3 C06  C09 H101
CONECT      O01    1 C02
CONECT      O14    2 C13 H141
CONECT      O16    2 C15 H161
CONECT      O18    2 C17 H181
CONECT     H121    1 C12
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H191    1 C19
CONECT     H031    1 N03
CONECT     H101    1 N10
CONECT     H141    1 O14
CONECT     H161    1 O16
CONECT     H181    1 O18
END   
HET    DZI             30
HETSYN     DZI N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone
HETNAM     DZI 3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneam
HETNAM   2 DZI ino]benzamide
FORMUL      DZI    C12 H11 N3 O4

RESIDUE   DZJ     34
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      O1     2 C10  H11
CONECT      O2     1 C8
CONECT      C11    4 C12  C9   H3   H4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C12  C16  H9
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C1   C5   H10
CONECT      N1     3 C4   C7   C8
CONECT      C7     3 N1   S1   N2
CONECT      S1     2 C5   C7
CONECT      C8     3 O2   N1   C9
CONECT      C9     3 C11  C8   C10
CONECT      C10    3 O1   C9   N2
CONECT      N2     2 C7   C10
CONECT      CL1    1 C1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C6
CONECT      H11    1 O1
END   
HET    DZJ             34
HETNAM     DZJ 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benz
HETNAM   2 DZJ othiazol-4-one
FORMUL      DZJ    C17 H11 Cl1 N2 O2 S1

RESIDUE   DZK     28
CONECT      CAJ    3 OAL  CAK  O1
CONECT      OAL    1 CAJ
CONECT      CAK    4 CAJ  CAM  H2   H3
CONECT      CAM    4 CAK  CAN  SAQ  H4
CONECT      CAN    3 CAM  OAP  OAO
CONECT      OAP    1 CAN
CONECT      OAO    2 CAN  H5
CONECT      SAQ    2 CAM  CAR
CONECT      CAR    4 SAQ  CAW  H6   H7
CONECT      CAW    3 CAR  CAV  CAX
CONECT      CAV    3 CAW  CAU  H8
CONECT      CAU    3 CAV  CAT  H9
CONECT      CAT    3 CAU  CAS  H10
CONECT      CAS    3 CAT  CAX  H11
CONECT      CAX    3 CAW  CAS  H12
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAM
CONECT      H5     1 OAO
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAV
CONECT      H9     1 CAU
CONECT      H10    1 CAT
CONECT      H11    1 CAS
CONECT      H12    1 CAX
CONECT      O1     2 CAJ  H1
CONECT      H1     1 O1
END   
HET    DZK             28
HETNAM     DZK (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid
FORMUL      DZK    C11 H12 O4 S1

RESIDUE   DZL     54
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     3 C2   N4   S7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C22
CONECT      C6     3 C5   S7   C8
CONECT      S7     2 C3   C6
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C19  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  O21
CONECT      C19    4 C14  C18 H191 H192
CONECT      C20    4 C12  C18 H201 H202
CONECT      O21    2 C18  H21
CONECT      C22    4 C5   C23  O26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C22  C25
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H22    1 C22
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 O21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    DZL             54
HETNAM     DZL 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxol
HETNAM   2 DZL an-2-yl]-1,3-thiazole-5-carboxamide
FORMUL      DZL    C20 H28 N2 O3 S1

RESIDUE   DZM     40
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C3M
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP1    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HOP2    1 OP2
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 OP3
END   
HET    DZM             40
HETSYN     DZM 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETSYN   2 DZM -7-methyl-1H-imidazo[4,5-c]pyridin-4-amine
HETNAM     DZM 3-deaza-3-methyladenine
FORMUL      DZM    C12 H17 N4 O6 P1

RESIDUE   DZN     50
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C18
CONECT      C18    3 O1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  O24
CONECT      C23    3 C18  C22  H23
CONECT      O24    2 C22  C25
CONECT      C25    3 O24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C21  C26  O35
CONECT      O35    1 C27
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  O34  C32
CONECT      O34    2 C31  H34
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 O34
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    DZN             50
HETSYN     DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE
HETNAM     DZN DAIDZIN
FORMUL      DZN    C21 H20 O9

RESIDUE   DZO     38
CONECT      C4     3 C2   N3   H4
CONECT      C3     3 N4   C5   N1
CONECT      C2     3 C4   C1   C6
CONECT      C1     3 C2   N1   N2
CONECT      C10    3 C12  C9   H10
CONECT      C12    3 C10  CL1  C17
CONECT      CL1    1 C12
CONECT      C17    3 C12  C15  H17
CONECT      C15    3 C17  C16  H15
CONECT      C16    3 C15  C9   H16
CONECT      C9     3 C10  C16  N4
CONECT      N4     3 C3   C9   HN4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N2   H7
CONECT      N1     2 C3   C1
CONECT      N2     3 C1   C7   N3
CONECT      N3     2 C4   N2
CONECT      C6     3 C2   C8   C13
CONECT      C8     3 C6   C11  H8
CONECT      C13    3 C6   C14  H13
CONECT      C14    3 C13  C18  H14
CONECT      C18    3 C14  C11  H18
CONECT      C11    3 C8   C18  N5
CONECT      N5     3 C11  HN5 HN5A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    DZO             38
HETNAM     DZO 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyri
HETNAM   2 DZO midin-5-amine
FORMUL      DZO    C18 H14 Cl1 N5

RESIDUE   DZP     33
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C12  C13  N15
CONECT      C6     3 C7   C13  N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  CL
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C9   C13  H14
CONECT      N15    2 C5   C17
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    3 C17  N2   O1
CONECT      C20    4 N2  H201 H202 H203
CONECT      N2     3 C6   C18  C20
CONECT      O1     1 C18
CONECT      CL     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    DZP             33
HETNAM     DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZ
HETNAM   2 DZP EPIN-2-ONE
FORMUL      DZP    C16 H13 Cl1 N2 O1

RESIDUE   DZR     53
CONECT      C08    4 C09  C10  C13  H1
CONECT      C09    4 C08  C11  H2   H3
CONECT      C10    4 C08  C12  H4   H5
CONECT      C11    4 C09  N05  H6   H7
CONECT      C12    4 C10  N05  H8   H9
CONECT      C13    4 C08  N06  H10  H11
CONECT      C14    4 C15  N05  H12  H13
CONECT      C15    3 C14  N07  O03
CONECT      C16    4 C18  C19  C20  N07
CONECT      C17    3 C21  N06  O04
CONECT      C18    4 C16  H14  H15  H16
CONECT      C19    4 C16  H17  H18  H19
CONECT      C20    4 C16  H20  H21  H22
CONECT      C21    3 C17  C22  C23
CONECT      C22    3 C21  C24  H23
CONECT      C23    3 C21  C25  H24
CONECT      C24    3 C22  C26  CL1
CONECT      C25    3 C23  C26  F02
CONECT      C26    3 C24  C25  H25
CONECT      F02    1 C25
CONECT      N05    3 C11  C12  C14
CONECT      N06    3 C13  C17  H27
CONECT      N07    3 C15  C16  H28
CONECT      O03    1 C15
CONECT      O04    1 C17
CONECT      CL1    1 C24
CONECT      H1     1 C08
CONECT      H2     1 C09
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C26
CONECT      H27    1 N06
CONECT      H28    1 N07
END   
HET    DZR             53
HETNAM     DZR ~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]
HETNAM   2 DZR piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamid
HETNAM   3 DZR e
FORMUL      DZR    C19 H27 Cl1 F1 N3 O2

RESIDUE   DZS     47
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 C4   N2   O1
CONECT      C11    3 C12  C10  CL1
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C17    3 C18  C23  C16
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C19  O2   O3
CONECT      C21    3 C19  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C17  C22  O4
CONECT      C1     3 C2   C6   H10
CONECT      N1     3 C5   C7   C16
CONECT      N2     3 C7   C8   C9
CONECT      O1     1 C8
CONECT      C9     4 N2   C10  H11  H12
CONECT      C10    3 C11  C9   C15
CONECT      C15    3 C14  C10  H13
CONECT      CL1    1 C11
CONECT      N3     2 C7   N4
CONECT      N4     2 N3   C16
CONECT      C16    3 C17  N1   N4
CONECT      O2     2 C20  H14
CONECT      O3     1 C20
CONECT      O4     2 C23  H15
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C18
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C1
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C15
CONECT      H14    1 O2
CONECT      H15    1 O4
END   
HET    DZS             47
HETNAM     DZS 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]t
HETNAM   2 DZS riazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
FORMUL      DZS    C23 H15 Cl1 N4 O4

RESIDUE   DZT     79
CONECT      C2     4 C3   H1   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     3 C7   C23  C24
CONECT      O9     2 C10  H14
CONECT      C10    4 O9   C11  C12  C13
CONECT      C11    4 C10  H15  H16  H17
CONECT      C12    4 C10  H18  H19  H20
CONECT      C13    4 C10  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  C18  H29  H30
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C23  H31
CONECT      C20    3 C18  C21  H32
CONECT      C21    3 C20  C22  H33
CONECT      C22    3 C21  C23  H34
CONECT      C23    3 C8   C19  C22
CONECT      C24    3 C8   C25  H35
CONECT      C25    3 C24  C26  H36
CONECT      C26    3 C25  C27  C34
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C27  H37  H38
CONECT      C29    4 C27  O30  C31  H39
CONECT      O30    2 C29  H40
CONECT      C31    4 C29  C32  H41  H42
CONECT      C32    4 C31  O33  C34  H43
CONECT      O33    2 C32  H44
CONECT      C34    4 C26  C32  H45  H46
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 O9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 O30
CONECT      H41    1 C31
CONECT      H42    1 C31
CONECT      H43    1 C32
CONECT      H44    1 O33
CONECT      H45    1 C34
CONECT      H46    1 C34
END   
HET    DZT             79
HETNAM     DZT (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-met
HETNAM   2 DZT hyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexan
HETNAM   3 DZT e-1,3-diol
FORMUL      DZT    C30 H46 O3

RESIDUE   DZU     74
CONECT      C3     3 C4   C7   C2
CONECT      C4     3 C3   C10  N5
CONECT      C11    3 C12  C10  H1
CONECT      C39    4 N36  H2   H3   H4
CONECT      N36    3 C39  C35  C37
CONECT      C35    4 N36  C34  H6   H7
CONECT      C34    4 C35  N33  H8   H9
CONECT      C37    4 N36  C38  H10  H11
CONECT      C38    4 C37  N33  H12  H13
CONECT      N33    3 C34  C38  C32
CONECT      C32    4 N33  C31  H15  H16
CONECT      C31    4 C32  C30  H17  H18
CONECT      C30    4 C31  O29  H19  H20
CONECT      O29    2 C30  C27
CONECT      C27    3 O29  C26  C28
CONECT      C26    3 C27  C25  H21
CONECT      C25    3 C26  C24  H22
CONECT      C24    3 C25  C23  H23
CONECT      C28    3 C27  C23  H24
CONECT      C23    3 C24  C28  N14
CONECT      N14    3 C23  C15  C13
CONECT      C15    3 N14  C18  C16
CONECT      C18    3 C15  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C22  C21
CONECT      C22    4 C20  H27  H28  H29
CONECT      C21    3 C20  C16  H30
CONECT      C16    3 C15  C21  N17
CONECT      N17    2 C16  C13
CONECT      C13    3 N14  N17  C12
CONECT      C12    3 C11  C13  H31
CONECT      C10    3 C4   C11  C9
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   H32
CONECT      C1     3 C6   C2   H33
CONECT      C9     3 C10  C8   H34
CONECT      C8     3 C9   C7   H35
CONECT      C7     3 C3   C8   H36
CONECT      C2     3 C3   C1   H37
CONECT      H1     1 C11
CONECT      H2     1 C39
CONECT      H3     1 C39
CONECT      H4     1 C39
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C37
CONECT      H11    1 C37
CONECT      H12    1 C38
CONECT      H13    1 C38
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C26
CONECT      H22    1 C25
CONECT      H23    1 C24
CONECT      H24    1 C28
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C21
CONECT      H31    1 C12
CONECT      H32    1 C6
CONECT      H33    1 C1
CONECT      H34    1 C9
CONECT      H35    1 C8
CONECT      H36    1 C7
CONECT      H37    1 C2
END   
HET    DZU             74
HETNAM     DZU 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)prop
HETNAM   2 DZU oxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
FORMUL      DZU    C33 H35 N5 O1

RESIDUE   DZV     48
CONECT      C2     4 C3   N2   H1   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C3   C7   H6
CONECT      C11    3 C12  N1   C10
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C17    3 C18  C23  C16
CONECT      C18    3 C17  C19  O3
CONECT      C19    3 C18  C21  O2
CONECT      C20    4 O2   H10  H11  H12
CONECT      C21    3 C19  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C17  C22  H15
CONECT      N1     3 C11  C1   C16
CONECT      C1     3 N1   N2   N3
CONECT      N2     3 C2   C1   C9
CONECT      CL1    1 C4
CONECT      C9     3 N2   C10  O1
CONECT      C10    3 C11  C9   C15
CONECT      C15    3 C14  C10  H16
CONECT      O1     1 C9
CONECT      N3     2 C1   N4
CONECT      N4     2 N3   C16
CONECT      C16    3 C17  N1   N4
CONECT      O2     2 C19  C20
CONECT      O3     2 C18  H17
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C15
CONECT      H17    1 O3
END   
HET    DZV             48
HETNAM     DZV 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl
HETNAM   2 DZV )[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
FORMUL      DZV    C23 H17 Cl1 N4 O3

RESIDUE   DZW     82
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     3 C7   C23  C24
CONECT      O9     2 C10  H16
CONECT      C10    4 O9   C11  C12  C13
CONECT      C11    4 C10  H17  H18  H19
CONECT      C12    4 C10  H20  H21  H22
CONECT      C13    4 C10  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C23  H33
CONECT      C20    3 C18  C21  H34
CONECT      C21    3 C20  C22  H35
CONECT      C22    3 C21  C23  H36
CONECT      C23    3 C8   C19  C22
CONECT      C24    3 C8   C25  H37
CONECT      C25    3 C24  C26  H38
CONECT      C26    3 C25  C27  C34
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C27  H39  H40
CONECT      C29    4 C27  O30  C31  H41
CONECT      O30    2 C29  H42
CONECT      C31    4 C29  C32  H43  H44
CONECT      C32    4 C31  O33  C34  H45
CONECT      O33    2 C32  H46
CONECT      C34    4 C26  C32  H47  H48
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 O9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C22
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H42    1 O30
CONECT      H43    1 C31
CONECT      H44    1 C31
CONECT      H45    1 C32
CONECT      H46    1 O33
CONECT      H47    1 C34
CONECT      H48    1 C34
END   
HET    DZW             82
HETNAM     DZW (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-met
HETNAM   2 DZW hyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexan
HETNAM   3 DZW e-1,3-diol
FORMUL      DZW    C31 H48 O3

RESIDUE   DZX     27
CONECT      O1     2 C6   H1
CONECT      C6     4 O1   C5  H61C H62C
CONECT      C5     4 C6   C4   C1   H5
CONECT      C4     4 C5   O5   C3   H4
CONECT      O5     2 C4   HB
CONECT      C3     4 C4   O7   C2   H3
CONECT      O7     2 C3   H7
CONECT      C2     4 C3   C7   N1   H2
CONECT      C7     4 C2   C8  H71C H72C
CONECT      C8     4 C7   C1  H81C H82C
CONECT      C1     4 C5   C8   N1   HA
CONECT      N1     3 C2   C1   HC
CONECT      H1     1 O1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 C1
CONECT      HB     1 O5
CONECT      H3     1 C3
CONECT      H7     1 O7
CONECT      H2     1 C2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HC     1 N1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
END   
HET    DZX             27
HETNAM     DZX DEOXY-GALACTO-NOEUROSTEGINE
FORMUL      DZX    C8 H15 N1 O3

RESIDUE   DZY     20
CONECT      O11    2 C8   H1
CONECT      C8     3 O11  O10  C4
CONECT      O10    1 C8
CONECT      C4     4 C8   C1   H2   H3
CONECT      C1     3 C4   C3   N2
CONECT      C3     3 C1   C7   S6
CONECT      C7     4 C3   H4   H5   H6
CONECT      S6     2 C3   C5
CONECT      C5     3 S6   N2   C9
CONECT      N2     2 C1   C5
CONECT      C9     4 C5   H7   H8   H9
CONECT      H1     1 O11
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
END   
HET    DZY             20
HETNAM     DZY (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
FORMUL      DZY    C7 H9 N1 O2 S1

RESIDUE   DZZ     14
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   S1   O2   O1
CONECT      S1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   H11  H12  H13
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   H21  H22  H23
xxCONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DZZ             14
HETSYN     DZZ DIMETHYL THIOPHOSPHATE
HETNAM     DZZ O,O-DIMETHYL HYDROGEN THIOPHOSPHATE
FORMUL      DZZ    C2 H7 O3 P1 S1

RESIDUE     E     73
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C10  H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     3 C2A  C12  H1
CONECT      C2A    3 C1   C3   H2A
CONECT      C3     3 C2A  C3A  H3
CONECT      C3A    3 C3   C4A  C13
CONECT      C4A    3 C3A  C5B  H4A
CONECT      C5B    3 C4A  C5M  H5B
CONECT      C5M    3 C5B  C6B  C14
CONECT      C6B    3 C5M  C6A  H6B
CONECT      C6A    3 C6B  C7   C15
CONECT      C7     4 C6A  O7   C8A  H7
CONECT      O7     2 C7   HO7
CONECT      C8A    4 C7   O8   C9   H8A
CONECT      O8     2 C8A  HO8
CONECT      C9     4 C8A  O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 N6   C9   C15  H10
CONECT      C11    3 C16  C17  H11
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C3A  C12  C14
CONECT      C14    3 C5M  C13  C16
CONECT      C15    3 C6A  C10  C16
CONECT      C16    3 C11  C14  C15
CONECT      C17    3 C11  C12  H17
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H2A    1 C2A
CONECT      H3     1 C3
CONECT      H4A    1 C4A
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8A    1 C8A
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
END   
HET    E               73
HETNAM     E   N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA H
HETNAM   2 E   YDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHO
HETNAM   3 E   SPHATE
FORMUL      E      C30 H28 N5 O9 P1

RESIDUE   E00     27
CONECT      C7     3 C8   C6   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C4   H3
CONECT      C1     4 N    H4   H5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C6     3 C7   C5   H8
CONECT      C4     3 C9   C5   C3
CONECT      C3     4 C4   N    H9   H10
CONECT      C2     4 N    H11  H12  H13
CONECT      N      4 C1   C3   C2   C
CONECT      C      4 N    H14  H15  H16
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    E00             27
HETNAM     E00 benzyltrimethylammonium
FORMUL      E00    C10 H16 N1 1+

RESIDUE   E01     41
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H2B  H2A
CONECT      C3     4 C2   C4   H3B  H3A
CONECT      C4     4 C3   C5   C11  C7
CONECT      C5     4 C4   C6   H5B  H5A
CONECT      C6     4 C1   C5   H6B  H6A
CONECT      C14    4 C12  C7  H14A H14B
CONECT      C15    4 C12  C11 H15A H15B
CONECT      C12    4 C14  C15  C13  H12
CONECT      C11    4 C4   C15  C10  H11
CONECT      C10    4 C11  C9  H10B H10A
CONECT      C7     4 C4   C14  C8   H7
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C10  C8   C13  H9
CONECT      C13    4 C12  C9  H13A H13B
CONECT      N1     3 C1   H1B  H1A
CONECT      H1     1 C1
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      H3B    1 C3
CONECT      H3A    1 C3
CONECT      H5B    1 C5
CONECT      H5A    1 C5
CONECT      H6B    1 C6
CONECT      H6A    1 C6
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H10B    1 C10
CONECT     H10A    1 C10
CONECT      H7     1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H1B    1 N1
CONECT      H1A    1 N1
END   
HET    E01             41
HETNAM     E01 (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.
HETNAM   2 E01 3.1.1~3,7~]decan]-4-amine
FORMUL      E01    C15 H25 N1

RESIDUE   E02     35
CONECT      N1     3 C2   C5   C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C11    3 C10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C15  O20  O22  N23
CONECT      O20    1 S19
CONECT     CL21    1 C16
CONECT      O22    1 S19
CONECT      N23    3 S19 HN23 HN2A
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    E02             35
HETNAM     E02 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonami
HETNAM   2 E02 de
FORMUL      E02    C15 H12 Cl1 N3 O3 S1

RESIDUE   E03     27
CONECT      F1     1 CH2
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H7
CONECT      NE1    3 CD1  CE2  H8
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  H9
CONECT      CZ3    3 CE3  CH2  H10
CONECT      CH2    3 F1   CZ3  CZ2
CONECT      CZ2    3 CE2  CH2  H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD1
CONECT      H8     1 NE1
CONECT      H9     1 CE3
CONECT      H10    1 CZ3
CONECT      H11    1 CZ2
CONECT      HXT    1 OXT
END   
HET    E03             27
HETSYN     E03 (2R)-2-azanyl-3-(6-fluoranyl-1H-indol-3-yl)propanoic ac
HETSYN   2 E03 id
HETNAM     E03 6-FLUORO-D-TRYPTOPHAN
FORMUL      E03    C11 H11 F1 N2 O2

RESIDUE   E04     62
CONECT      O26    1 C20
CONECT      C20    3 O26  C21  O19
CONECT      C21    4 C20  C25  C24  C22
CONECT      C25    4 C21 H251 H252 H253
CONECT      C24    4 C21 H241 H242 H243
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C17 H231 H232
CONECT      C17    4 C23  O19  C13  C16
CONECT      O19    2 C20  C17
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C17  C15 H161 H162
CONECT      C8     4 C14  C9   C7   H8
CONECT      C9     4 C8   C11  C10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C27  C4
CONECT      C27    3 C3   O29  N28
CONECT      O29    1 C27
CONECT      N28    3 C27 H281 H282
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C8   C6   H71  H72
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    E04             62
HETNAM     E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'
HETNAM   2 E04 -DIMETHYL-6'OXO)TETRAHYDROPYRAN
FORMUL      E04    C25 H33 N1 O3

RESIDUE   E05     67
CONECT      C6     4 C7   H1   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     3 C7   C23  C24
CONECT      O9     2 C10  H6
CONECT      C10    4 O9   C11  C12  C13
CONECT      C11    4 C10  H7   H8   H9
CONECT      C12    4 C10  H10  H11  H12
CONECT      C13    4 C10  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C23  H23
CONECT      C20    3 C18  C21  H24
CONECT      C21    3 C20  C22  H25
CONECT      C22    3 C21  C23  H26
CONECT      C23    3 C8   C19  C22
CONECT      C24    3 C8   C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  C34
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C27  H29  H30
CONECT      C29    4 C27  O30  C31  H31
CONECT      O30    2 C29  H32
CONECT      C31    4 C29  C32  H33  H34
CONECT      C32    4 C31  O33  C34  H35
CONECT      O33    2 C32  H36
CONECT      C34    4 C26  C32  H37  H38
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 O9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 O30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 O33
CONECT      H37    1 C34
CONECT      H38    1 C34
END   
HET    E05             67
HETNAM     E05 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-met
HETNAM   2 E05 hyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexa
HETNAM   3 E05 ne-1,3-diol
FORMUL      E05    C26 H38 O3

RESIDUE   E06     28
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B    C16  H3
CONECT      B      4 C3   O2   O1   OXO
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C16    4 C3  H161 H162 H163
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   F15  C13
CONECT      F15    1 C14
CONECT      C8     3 C7   F9   C11
CONECT      F9     1 C8
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      OXO    2 B    HXO
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      HXO    1 OXO
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    E06             28
HETNAM     E06 [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy
HETNAM   2 E06 droxy-boron
FORMUL      E06    C9 H11 B1 F2 N1 O4 1-

RESIDUE   E07     41
CONECT      O2     2 B    H2
CONECT      B      4 O2   O1   C3   OXT
CONECT      O1     2 B    H1
CONECT      C3     4 B    C16  N4   H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  C9
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C21  C17
CONECT      C21    3 C10  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C10  C18  H17
CONECT      OXT    2 B    HXT
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      HXT    1 OXT
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H4     1 N4
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    E07             41
HETNAM     E07 TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMI
HETNAM   2 E07 NO]ETHYL]BORON
FORMUL      E07    C16 H19 B1 N1 O4 1-

RESIDUE   E08     37
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B    C16  H3
CONECT      B      4 C3   O2   O1   OXT
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C16    4 C3  H161 H162 H163
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   C13  H14
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C18  C17  H9
CONECT      C18    4 C9  H181 H182 H183
CONECT      C17    4 C9  H171 H172 H173
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      OXT    2 B    HXT
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H12    1 C12
END   
HET    E08             37
HETNAM     E08 TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]
HETNAM   2 E08 ETHYL]BORON
FORMUL      E08    C12 H19 B1 N1 O4 1-

RESIDUE   E09     39
CONECT      C1     3 C2   C5   N1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C6   N19
CONECT      C5     3 C1   C6   H51
CONECT      C6     3 C4   C5   O9
CONECT      O8     1 C2
CONECT      O9     1 C6
CONECT      N1     3 C1   C11  C12
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 N1   C11 H121 H122
CONECT      C17    3 C3   C18  C20
CONECT      C18    3 C17  N19  C25
CONECT      N19    3 C4   C18  C31
CONECT      C20    4 C17  O21 H201 H202
CONECT      O21    2 C20  H21
CONECT      C25    4 C18  C26 H251 H252
CONECT      C26    4 C25  C7  H261 H262
CONECT      C7     4 C26  O1   H71  H72
CONECT      C31    4 N19 H311 H312 H313
CONECT      O1     2 C7   HO1
CONECT      H51    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HO1    1 O1
END   
HET    E09             39
HETNAM     E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-D
HETNAM   2 E09 IONE]-PROPANOL
FORMUL      E09    C15 H18 N2 O4

RESIDUE   E0A     43
CONECT      CAW    4 CAV  H1   H2   H3
CONECT      CAV    4 CAW  CAS  H4   H5
CONECT      CAS    4 CAV  CAR  H6   H7
CONECT      CAR    4 CAS  SAQ  H8   H9
CONECT      SAQ    4 CAR  OAT  OAU  NAP
CONECT      OAT    1 SAQ
CONECT      OAU    1 SAQ
CONECT      NAP    3 SAQ  CAC  H10
CONECT      CAC    3 NAP  CAB  CAD
CONECT      CAB    3 CAC  CAA  H11
CONECT      CAA    3 CAB  CAF  H12
CONECT      CAF    3 CAA  CAE  NAK
CONECT      CAE    3 CAF  CAD  CAJ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAG    3 CAD  CAH  H13
CONECT      CAH    3 CAG  CAI  H14
CONECT      CAI    3 CAH  CAJ  H15
CONECT      CAJ    3 CAE  CAI  CAL
CONECT      CAL    3 CAJ  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAF  CAL  CAN
CONECT      CAN    4 NAK  CAO  H16  H17
CONECT      CAO    4 CAN  H18  H19  H20
CONECT      H1     1 CAW
CONECT      H2     1 CAW
CONECT      H3     1 CAW
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 NAP
CONECT      H11    1 CAB
CONECT      H12    1 CAA
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAO
END   
HET    E0A             43
HETNAM     E0A N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-
HETNAM   2 E0A 1-sulfonamide
FORMUL      E0A    C17 H20 N2 O3 S1

RESIDUE   E0B     54
CONECT      CAV    4 CAW  CAU  H1   H2
CONECT      CAW    4 CAV  NAX  H3   H4
CONECT      NAX    3 CAW  CBA  CAY
CONECT      CBA    3 NAX  OBC  CBB
CONECT      OBC    1 CBA
CONECT      CBB    4 CBA  H5   H6   H7
CONECT      CAY    4 NAX  CAZ  H8   H9
CONECT      CAZ    4 CAY  CAU  H10  H11
CONECT      CAU    4 CAV  CAZ  CAT  H12
CONECT      CAT    4 CAU  NAS  H13  H14
CONECT      NAS    3 CAT  SAP  H15
CONECT      SAP    4 NAS  OAQ  OAR  CAC
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAC    3 SAP  CAB  CAD
CONECT      CAB    3 CAC  CAA  H16
CONECT      CAA    3 CAB  CAF  H17
CONECT      CAF    3 CAA  CAE  NAK
CONECT      CAE    3 CAF  CAD  CAJ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAG    3 CAD  CAH  H18
CONECT      CAH    3 CAG  CAI  H19
CONECT      CAI    3 CAH  CAJ  H20
CONECT      CAJ    3 CAE  CAI  CAL
CONECT      CAL    3 CAJ  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAF  CAL  CAN
CONECT      CAN    4 NAK  CAO  H21  H22
CONECT      CAO    4 CAN  H23  H24  H25
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CBB
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CAY
CONECT      H9     1 CAY
CONECT      H10    1 CAZ
CONECT      H11    1 CAZ
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 NAS
CONECT      H16    1 CAB
CONECT      H17    1 CAA
CONECT      H18    1 CAG
CONECT      H19    1 CAH
CONECT      H20    1 CAI
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAO
END   
HET    E0B             54
HETNAM     E0B N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-di
HETNAM   2 E0B hydrobenzo[cd]indole-6-sulfonamide
FORMUL      E0B    C21 H25 N3 O4 S1

RESIDUE   E0C     45
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  NAA  H4   H5
CONECT      NAA    3 CAN  CAE  CAB
CONECT      CAE    3 NAA  OAM  CAD
CONECT      OAM    1 CAE
CONECT      CAD    3 CAE  CAL  CAC
CONECT      CAL    3 CAD  CAK  H6
CONECT      CAK    3 CAL  CAJ  H7
CONECT      CAJ    3 CAK  CAI  H8
CONECT      CAI    3 CAJ  CAC  CAH
CONECT      CAC    3 CAD  CAI  CAB
CONECT      CAB    3 NAA  CAC  CAF
CONECT      CAF    3 CAB  CAG  H9
CONECT      CAG    3 CAF  CAH  H10
CONECT      CAH    3 CAI  CAG  NAP
CONECT      NAP    3 CAH  SAQ  H11
CONECT      SAQ    4 NAP  OAR  OAS  CAT
CONECT      OAR    1 SAQ
CONECT      OAS    1 SAQ
CONECT      CAT    3 SAQ  CAU  CAY
CONECT      CAU    3 CAT  CAV  H12
CONECT      CAV    3 CAU  BRA  CAW
CONECT      BRA    1 CAV
CONECT      CAW    3 CAV  CAX  H13
CONECT      CAX    3 CAW  CAY  H14
CONECT      CAY    3 CAT  CAX  OBA
CONECT      OBA    2 CAY  CBB
CONECT      CBB    4 OBA  H15  H16  H17
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAL
CONECT      H7     1 CAK
CONECT      H8     1 CAJ
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 NAP
CONECT      H12    1 CAU
CONECT      H13    1 CAW
CONECT      H14    1 CAX
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CBB
END   
HET    E0C             45
HETNAM     E0C 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl
HETNAM   2 E0C )-2-methoxybenzenesulfonamide
FORMUL      E0C    C20 H17 Br1 N2 O4 S1

RESIDUE   E0D     44
CONECT      OAW    2 CAV  H1
CONECT      CAV    3 OAW  OAX  CAR
CONECT      OAX    1 CAV
CONECT      CAR    4 CAV  CAQ  CAS  H2
CONECT      CAQ    4 CAR  NAO  H3   H4
CONECT      CAS    4 CAR  CAT  H5   H6
CONECT      CAT    4 CAS  CAU  H7   H8
CONECT      CAU    4 CAT  NAO  H9   H10
CONECT      NAO    3 CAQ  CAU  C
CONECT      C      3 NAO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H11  H12
CONECT      N      3 CA   CAH  CAE
CONECT      CAH    3 N    CAG  H13
CONECT      CAE    3 N    CAF  CAD
CONECT      CAF    3 CAE  CAA  H14
CONECT      CAA    3 CAF  CAB  H15
CONECT      CAB    3 CAA  CAC  H16
CONECT      CAC    3 CAB  CAD  H17
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAH  CAD  CAK
CONECT      CAK    3 CAG  OAM  CAL
CONECT      OAM    1 CAK
CONECT      CAL    4 CAK  H18  H19  H20
CONECT      H1     1 OAW
CONECT      H2     1 CAR
CONECT      H3     1 CAQ
CONECT      H4     1 CAQ
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAA
CONECT      H16    1 CAB
CONECT      H17    1 CAC
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAL
END   
HET    E0D             44
HETNAM     E0D (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-c
HETNAM   2 E0D arboxylic acid
FORMUL      E0D    C18 H20 N2 O4

RESIDUE   E0E     70
CONECT      C5     4 C6   H1   H2   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     3 C7   C23  C24
CONECT      O9     2 C10  H8
CONECT      C10    4 O9   C11  C12  C13
CONECT      C11    4 C10  H9   H10  H11
CONECT      C12    4 C10  H12  H13  H14
CONECT      C13    4 C10  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C16  C18  H23  H24
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C23  H25
CONECT      C20    3 C18  C21  H26
CONECT      C21    3 C20  C22  H27
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C8   C19  C22
CONECT      C24    3 C8   C25  H29
CONECT      C25    3 C24  C26  H30
CONECT      C26    3 C25  C27  C34
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C27  H31  H32
CONECT      C29    4 C27  O30  C31  H33
CONECT      O30    2 C29  H34
CONECT      C31    4 C29  C32  H35  H36
CONECT      C32    4 C31  O33  C34  H37
CONECT      O33    2 C32  H38
CONECT      C34    4 C26  C32  H39  H40
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 O9
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 O30
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 O33
CONECT      H39    1 C34
CONECT      H40    1 C34
END   
HET    E0E             70
HETNAM     E0E (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-met
HETNAM   2 E0E hyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexan
HETNAM   3 E0E e-1,3-diol
FORMUL      E0E    C27 H40 O3

RESIDUE   E0F     56
CONECT      C12    3 C8   O14  N13
CONECT      C7     3 C8   C1   H1
CONECT      C6     3 C5   C1   H2
CONECT      C9     3 C8   O11  N10
CONECT      C8     3 C12  C7   C9
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C1     3 C7   C6   C2
CONECT      C2     3 C3   C1   N10
CONECT      O14    1 C12
CONECT      O11    1 C9
CONECT      N10    3 C9   C2   H6
CONECT      N13    3 C12  C15  H7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  C21
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C19  C17  H9
CONECT      C17    3 C18  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C21    4 C20  N22  H12  H13
CONECT      N22    3 C21  C24  C23
CONECT      C24    4 N22  H15  H16  H17
CONECT      C23    4 N22  C29  C25  H18
CONECT      C29    4 C23  C28  H19  H20
CONECT      C28    4 C29  C27  H21  H22
CONECT      C27    4 C28  C26  H23  H24
CONECT      C26    4 C27  C25  H25  H26
CONECT      C25    4 C23  C26  H27  H28
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 N10
CONECT      H7     1 N13
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    E0F             56
HETSYN     E0F N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-2-oxo-1,2
HETSYN   2 E0F -dihydroquinoline-3-carboxamide
HETNAM     E0F ~{N}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxid
HETNAM   2 E0F anylidene-1~{H}-quinoline-3-carboxamide
FORMUL      E0F    C24 H27 N3 O2

RESIDUE   E0G     60
CONECT      C8     4 N2   C13  C9   H1
CONECT      C5     3 C6   N2   C4
CONECT      C6     3 C5   C1   C7
CONECT      N1     3 C7   H2   H3
CONECT      C2     3 C3   C1   H4
CONECT      O2     1 C7
CONECT      N2     3 C8   C5   H5
CONECT      N3     3 C3   N4   C16
CONECT      C3     3 C2   N3   C4
CONECT      C4     3 C5   C3   H6
CONECT      N4     2 N3   C14
CONECT      C10    4 C11  C9   H7   H8
CONECT      C11    4 C10  C12  O3   H9
CONECT      C12    4 C11  C13  H10  H11
CONECT      C13    4 C8   C12  H12  H13
CONECT      C14    3 N4   C15  C23
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 N3   C15  C17
CONECT      C19    4 C18  C20  H14  H15
CONECT      C21    4 C18  H16  H17  H18
CONECT      C1     3 C6   C2   H19
CONECT      F1     1 C23
CONECT      O1     1 C20
CONECT      F2     1 C23
CONECT      F3     1 C23
CONECT      O3     2 C11  H20
CONECT      C7     3 C6   N1   O2
CONECT      C9     4 C8   C10  H21  H22
CONECT      C17    4 C16  C18  H23  H24
CONECT      C18    4 C19  C21  C17  C22
CONECT      C20    3 C15  C19  O1
CONECT      C22    4 C18  H25  H26  H27
CONECT      C23    4 C14  F1   F2   F3
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 C4
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C1
CONECT      H20    1 O3
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C22
END   
HET    E0G             60
HETNAM     E0G 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7
HETNAM   2 E0G -dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]be
HETNAM   3 E0G nzamide
FORMUL      E0G    C23 H27 F3 N4 O3

RESIDUE   E0H     22
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C15  C11  CL2
CONECT      C15    3 C13  C08 H151
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  O16
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  O16
CONECT      C08    3 C15  C07  C09
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C13  CL1
CONECT      O01    1 C02
CONECT      O03    2 C02 H031
CONECT      O16    2 C04  C07
CONECT      CL1    1 C11
CONECT      CL2    1 C13
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H031    1 O03
END   
HET    E0H             22
HETNAM     E0H 5-(3,4-dichlorophenyl)furan-2-carboxylic acid
FORMUL      E0H    C11 H6 Cl2 O3

RESIDUE   E0J     32
CONECT      C4     3 C3   C5   O8
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O10
CONECT      C9     4 O8   H7   H8   H9
CONECT      C11    4 C12  O10  H10  H11
CONECT      C13    3 C12  C14  H12
CONECT      C12    3 C11  C13  N17
CONECT      C15    3 C14  C16  H13
CONECT      C14    3 C13  C15  H14
CONECT      O8     2 C4   C9
CONECT      O10    2 C7   C11
CONECT      C16    3 C15  N17  H15
CONECT      N17    2 C12  C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C16
END   
HET    E0J             32
HETNAM     E0J 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
FORMUL      E0J    C14 H15 N1 O2

RESIDUE   E0K     40
CONECT      CAU    4 CAV  CAT  H1   H2
CONECT      CAV    4 CAU  CAT  H3   H4
CONECT      CAT    4 CAU  CAV  CAR  H5
CONECT      CAR    4 CAT  CAP  H6   H7
CONECT      CAP    4 CAR  CAO  OAQ  H8
CONECT      CAO    3 CAP  OAS  NAN
CONECT      OAS    1 CAO
CONECT      NAN    3 CAO  CAK  H9
CONECT      OAQ    2 CAP  CAL
CONECT      CAL    3 OAQ  CAM  CAK
CONECT      CAM    3 CAL  CAH  H10
CONECT      CAK    3 NAN  CAL  CAJ
CONECT      CAJ    3 CAK  CAI  H11
CONECT      CAI    3 CAJ  CAH  H12
CONECT      CAH    3 CAM  CAI  CAA
CONECT      CAA    3 CAH  CAB  CAE
CONECT      CAB    3 CAA  CAF  OAC
CONECT      CAF    4 CAB  H13  H14  H15
CONECT      OAC    2 CAB  NAD
CONECT      NAD    2 OAC  CAE
CONECT      CAE    3 CAA  NAD  CAG
CONECT      CAG    4 CAE  H16  H17  H18
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAT
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAP
CONECT      H9     1 NAN
CONECT      H10    1 CAM
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 CAG
CONECT      H18    1 CAG
END   
HET    E0K             40
HETNAM     E0K (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4
HETNAM   2 E0K -yl)-4H-1,4-benzoxazin-3-one
FORMUL      E0K    C17 H18 N2 O3

RESIDUE   E0L     40
CONECT      C4     3 C5   C7   C3
CONECT      C14    3 N15  O16  C8
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C5   C1   N11
CONECT      C7     3 C4   C8   H1
CONECT      C9     3 O13  C8   N10
CONECT      C12    4 N11  H2   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C3   C1   H7
CONECT      O13    1 C9
CONECT      C17    3 C18  C22  N15
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C21    3 C22  C23  C20
CONECT      C22    3 C17  C21  H10
CONECT      C23    3 C21  O25  O24
CONECT      O25    1 C23
CONECT      O24    2 C23  H11
CONECT      C20    3 C19  C21  H12
CONECT      N15    3 C14  C17  H13
CONECT      O16    1 C14
CONECT      C8     3 C14  C7   C9
CONECT      N10    3 C5   C9   H14
CONECT      N11    3 C6   C12  H15
CONECT      H1     1 C7
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 O24
CONECT      H12    1 C20
CONECT      H13    1 N15
CONECT      H14    1 N10
CONECT      H15    1 N11
END   
HET    E0L             40
HETSYN     E0L 3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbon
HETSYN   2 E0L yl]amino}benzoic acid
HETNAM     E0L 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl
HETNAM   2 E0L ]carbonylamino]benzoic acid
FORMUL      E0L    C18 H15 N3 O4

RESIDUE   E0M     38
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    3 C02  C05  C24
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C23  O08
CONECT      C09    3 C20  N10  O08
CONECT      C11    3 C13  N10  N12
CONECT      C13    3 C11  C14  C19
CONECT      C14    3 C13  N15  N18
CONECT      C19    3 C13  C20  H10
CONECT      C20    3 C09  C19  C21
CONECT      C21    3 C20  C23  O22
CONECT      C23    3 C07  C21  C24
CONECT      C24    3 C04  C23  H11
CONECT      N10    2 C09  C11
CONECT      N12    3 C11  H12  H13
CONECT      N15    3 C14  N16  H14
CONECT      N16    2 N15  N17
CONECT      N17    2 N16  N18
CONECT      N18    2 C14  N17
CONECT      O08    2 C07  C09
CONECT      O22    1 C21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C19
CONECT      H11    1 C24
CONECT      H12    1 N12
CONECT      H13    1 N12
CONECT      H14    1 N15
END   
HET    E0M             38
HETNAM     E0M 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benz
HETNAM   2 E0M opyrano[2,3-b]pyridin-5-one
FORMUL      E0M    C16 H14 N6 O2

RESIDUE   E0N     47
CONECT      C10    4 C09  C11 H102 H101
CONECT      C15    4 C16  C19  N14 H151
CONECT      C20    4 C21  C19 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C24    4 C19  C23 H241 H242
CONECT      C01    4 N02 H011 H012 H013
CONECT      C03    3 C04  C09  N02
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C08  CL7
CONECT      C08    3 C06  C09 H081
CONECT      C09    3 C10  C03  C08
CONECT      C11    4 C10  C12  N02 H111
CONECT      C12    3 C11  N14  O13
CONECT      C16    3 C15  O17  O18
CONECT      C19    4 C15  C20  C24 H191
CONECT      C23    4 C22  C24 H231 H232
CONECT      N02    3 C01  C03  C11
CONECT      N14    3 C15  C12 H141
CONECT      O13    1 C12
CONECT      O17    1 C16
CONECT      O18    2 C16  H1
CONECT      CL7    1 C06
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 N14
CONECT      H1     1 O18
END   
HET    E0N             47
HETNAM     E0N (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroind
HETNAM   2 E0N ol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
FORMUL      E0N    C18 H23 Cl1 N2 O3

RESIDUE   E0O     25
CONECT      C10    3 C09  C12  H01
CONECT      C13    3 C11  C14  H31
CONECT      C05    4 C06  C07  C08  O02
CONECT      C06    4 C05  H62  H63  H61
CONECT      C07    4 C05  H73  H71  H72
CONECT      C09    3 C10  C11  O02
CONECT      C11    3 C13  C09  H11
CONECT      C14    3 C13  C12  CL1
CONECT      C08    3 C05  O03  O04
CONECT      C12    3 C10  C14  H21
CONECT      O02    2 C05  C09
CONECT      O03    2 C08  H1
CONECT      O04    1 C08
CONECT      CL1    1 C14
CONECT      H01    1 C10
CONECT      H31    1 C13
CONECT      H62    1 C06
CONECT      H63    1 C06
CONECT      H61    1 C06
CONECT      H73    1 C07
CONECT      H71    1 C07
CONECT      H72    1 C07
CONECT      H11    1 C11
CONECT      H21    1 C12
CONECT      H1     1 O03
END   
HET    E0O             25
HETNAM     E0O 2-(4-chloranylphenoxy)-2-methyl-propanoic acid
FORMUL      E0O    C10 H11 Cl1 O3

RESIDUE   E0P     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      C04    3 C06  O03  O05
CONECT      C06    3 C04  C07  C23
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  C21
CONECT      C09    3 C08  C11  O10
CONECT      C11    3 C09  C12  C19
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C17
CONECT      C14    4 C13  C15  C16  H8
CONECT      C15    4 C14  H9   H10  H11
CONECT      C16    4 C14  H12  H13  H14
CONECT      C17    3 C13  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C11  C18  O20
CONECT      C21    3 C08  N22  O20
CONECT      C23    3 C06  N22  N24
CONECT      N22    2 C21  C23
CONECT      N24    3 C23  H17  H18
CONECT      O03    2 C02  C04
CONECT      O05    1 C04
CONECT      O10    1 C09
CONECT      O20    2 C19  C21
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 N24
CONECT      H18    1 N24
END   
HET    E0P             42
HETNAM     E0P ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2
HETNAM   2 E0P ,3-b]pyridine-3-carboxylate
FORMUL      E0P    C18 H18 N2 O4

RESIDUE   E0Q     30
CONECT      C15    3 C17  N10  O16
CONECT      C17    4 C15  O18 H172 H171
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  O18
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06 H072 H071 H073
CONECT      C08    3 C02  C06  CL9
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      N10    3 C15  C05  C11
CONECT      O13    1 C12
CONECT      O14    2 C12  H1
CONECT      O16    1 C15
CONECT      O18    2 C17  C04
CONECT      CL9    1 C08
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H073    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 O14
END   
HET    E0Q             30
HETNAM     E0Q 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxa
HETNAM   2 E0Q zin-4-yl)ethanoic acid
FORMUL      E0Q    C12 H12 Cl1 N1 O4

RESIDUE   E0R     40
CONECT      C4     3 C5   C3   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C5   N24  C1
CONECT      C8     3 C9   C7   C11
CONECT      C15    3 C16  C14  H1
CONECT      C17    3 C20  C16  C18
CONECT      C20    3 C17  O22  O21
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      C16    3 C15  C17  H4
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C14  H6
CONECT      C25    4 N24  H7   H8   H9
CONECT      O23    1 C9
CONECT      C9     3 C8   O23  N10
CONECT      N10    3 C5   C9   H10
CONECT      N24    3 C6   C25  H11
CONECT      C1     3 C6   C2   H12
CONECT      C7     3 C4   C8   H13
CONECT      C11    3 C8   O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C14  H14
CONECT      C14    3 C15  C19  N12
CONECT      O22    1 C20
CONECT      O21    2 C20  H15
CONECT      H1     1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 N10
CONECT      H11    1 N24
CONECT      H12    1 C1
CONECT      H13    1 C7
CONECT      H14    1 N12
CONECT      H15    1 O21
END   
HET    E0R             40
HETSYN     E0R 4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbon
HETSYN   2 E0R yl]amino}benzoic acid
HETNAM     E0R 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl
HETNAM   2 E0R ]carbonylamino]benzoic acid
FORMUL      E0R    C18 H15 N3 O4

RESIDUE   E0S     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    3 C02  C05  C19
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C18  O08
CONECT      C09    3 C15  N10  O08
CONECT      C11    3 C13  N10  N12
CONECT      C13    3 C11  C14  C20
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C09  C14  C16
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C07  C16  C19
CONECT      C19    3 C04  C18  H11
CONECT      C20    3 C13  N22  O21
CONECT      C23    3 N22  N24  N27
CONECT      N10    2 C09  C11
CONECT      N12    3 C11  H12  H13
CONECT      N22    3 C20  C23  H14
CONECT      N24    3 C23  N25  H15
CONECT      N25    2 N24  N26
CONECT      N26    2 N25  N27
CONECT      N27    2 C23  N26
CONECT      O08    2 C07  C09
CONECT      O17    1 C16
CONECT      O21    1 C20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C14
CONECT      H11    1 C19
CONECT      H12    1 N12
CONECT      H13    1 N12
CONECT      H14    1 N22
CONECT      H15    1 N24
END   
HET    E0S             42
HETNAM     E0S 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[
HETNAM   2 E0S 1]benzopyrano[2,3-b]pyridine-3-carboxamide
FORMUL      E0S    C17 H15 N7 O3

RESIDUE   E0T     22
CONECT      C10    3 C09  C11  H1
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  O16
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  O16
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C10  C08  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C14  CL1
CONECT      C14    3 C08  C12  CL2
CONECT      O01    2 C02  H6
CONECT      O03    1 C02
CONECT      O16    2 C04  C07
CONECT      CL1    1 C12
CONECT      CL2    1 C14
CONECT      H1     1 C10
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 O01
END   
HET    E0T             22
HETNAM     E0T 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
FORMUL      E0T    C11 H6 Cl2 O3

RESIDUE   E0U     43
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C7   C3   C5
CONECT      C6     3 N11  C5   C1
CONECT      C7     3 C4   C8   H2
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   O13  N10
CONECT      N11    3 C6   C12  H3
CONECT      C14    3 C8   N15  O16
CONECT      C17    3 C22  C18  N15
CONECT      C20    3 C21  C19  H4
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H5
CONECT      C23    4 C21  C24  H6   H7
CONECT      O25    2 C24  H8
CONECT      O26    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      C19    3 C20  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      N15    3 C14  C17  H11
CONECT      O16    1 C14
CONECT      C3     3 C2   C4   H12
CONECT      O13    1 C9
CONECT      N10    3 C9   C5   H13
CONECT      C5     3 C4   C6   N10
CONECT      C1     3 C2   C6   H14
CONECT      C12    4 N11  H15  H16  H17
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 N11
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 O25
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 N15
CONECT      H12    1 C3
CONECT      H13    1 N10
CONECT      H14    1 C1
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
END   
HET    E0U             43
HETSYN     E0U (3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbo
HETSYN   2 E0U nyl]amino}phenyl)acetic acid
HETNAM     E0U 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3
HETNAM   2 E0U -yl]carbonylamino]phenyl]ethanoic acid
FORMUL      E0U    C19 H17 N3 O4

RESIDUE   E0V     62
CONECT      C27    4 C26  C29  O28  H1
CONECT      C19    4 C20  N18  H2   H3
CONECT      C15    4 N14  H4   H5   H6
CONECT      C20    4 C19  N21  H7   H8
CONECT      C24    4 C31  N21  O25  H9
CONECT      C31    4 C24  C29  O32  H10
CONECT      C26    4 C27  C33  O25  H11
CONECT      C23    4 C22  N18  H12  H13
CONECT      C33    3 C26  O34  O35
CONECT      C29    4 C27  C31  O30  H14
CONECT      C01    4 N02  H15  H16  H17
CONECT      C03    3 C04  N02  N08
CONECT      C04    3 C03  C05  H18
CONECT      C05    3 C04  C06  H19
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  N08  S09
CONECT      C10    3 C11  C17  S09
CONECT      C11    3 C06  C10  N12
CONECT      C13    3 N12  N14  N16
CONECT      C17    3 C10  N16  N18
CONECT      C22    4 C23  N21  H20  H21
CONECT      N02    3 C01  C03  H22
CONECT      N08    2 C03  C07
CONECT      N12    2 C11  C13
CONECT      N14    3 C15  C13  H23
CONECT      N16    2 C13  C17
CONECT      N18    3 C19  C23  C17
CONECT      N21    3 C20  C24  C22
CONECT      O25    2 C24  C26
CONECT      O28    2 C27  H25
CONECT      O30    2 C29  H26
CONECT      O32    2 C31  H27
CONECT      O34    1 C33
CONECT      O35    2 C33  H28
CONECT      S09    2 C07  C10
CONECT      H1     1 C27
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C24
CONECT      H10    1 C31
CONECT      H11    1 C26
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C29
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C01
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 N02
CONECT      H23    1 N14
CONECT      H25    1 O28
CONECT      H26    1 O30
CONECT      H27    1 O32
CONECT      H28    1 O35
END   
HET    E0V             62
HETNAM     E0V 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(m
HETNAM   2 E0V ethylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
FORMUL      E0V    C21 H27 N7 O6 S1

RESIDUE   E0X     48
CONECT      C10    3 C11  C15  O09
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C10  C14  F33
CONECT      C17    3 C18  N16  O32
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  N20  H4
CONECT      C21    3 C22  N20  H5
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  O25
CONECT      C24    3 C22  C26  C30
CONECT      C26    3 C24  C27  H7
CONECT      C27    3 C26  C28  H8
CONECT      C28    3 C27  C29  F31
CONECT      C29    3 C28  C30  H9
CONECT      C02    3 C03  N01  N08
CONECT      C03    3 C02  C04  CL1
CONECT      C04    3 C03  C05  O09
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  N01  H11
CONECT      C30    3 C24  C29  H12
CONECT      F31    1 C28
CONECT      F33    1 C15
CONECT      N01    2 C02  C06
CONECT      N08    3 C02  H13  H14
CONECT      N16    3 C13  C17  H15
CONECT      N20    3 C19  C21  H6
CONECT      O09    2 C10  C04
CONECT      O25    1 C23
CONECT      O32    1 C17
CONECT      CL1    1 C03
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C19
CONECT      H5     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C27
CONECT      H9     1 C29
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C30
CONECT      H13    1 N08
CONECT      H14    1 N08
CONECT      H15    1 N16
CONECT      H6     1 N20
END   
HET    E0X             48
HETNAM     E0X ~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluora
HETNAM   2 E0X nyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-py
HETNAM   3 E0X ridine-3-carboxamide
FORMUL      E0X    C23 H15 Cl F2 N4 O3

RESIDUE   E0Y     50
CONECT      O      1 C
CONECT      C11    4 C10  N12  H1   H2
CONECT      OXT    2 C    HXT
CONECT      CA     4 N    CB   C    HA
CONECT      N      3 CA   CD   H
CONECT      CD     4 N    C6   CG   HD2
CONECT      C6     4 CD   C7   C8   H8
CONECT      C7     4 C6   O14  H9   H10
CONECT      O14    2 C7   H11
CONECT      CB     4 CA   CG   S2   HB2
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      C10    4 C11  C14  S2   H15
CONECT      C13    4 C14  N12  H16  H17
CONECT      C14    4 C10  C13  H18  H19
CONECT      C15    3 C16  N12  N15
CONECT      C16    4 C15  H20  H21  H22
CONECT      C      3 O    OXT  CA
CONECT      C8     4 C6   C9   O8   H23
CONECT      C9     4 C8   H24  H25  H26
CONECT      N12    3 C11  C13  C15
CONECT      N15    2 C15  H27
CONECT      O8     2 C8   H28
CONECT      S2     2 CB   C10
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HD2    1 CD
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 O14
CONECT      HB2    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C8
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 N15
CONECT      H28    1 O8
END   
HET    E0Y             50
HETNAM     E0Y (3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-
HETNAM   2 E0Y [(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline
FORMUL      E0Y    C15 H27 N3 O4 S1

RESIDUE   E0Z     62
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C04  C12  C14
CONECT      C17    4 C16  N20  H2   H3
CONECT      C24    3 C23  N26  O25
CONECT      C28    4 C29  N26  H4   H5
CONECT      C01    3 C02  C14  H6
CONECT      C02    3 C01  C03  H7
CONECT      C03    3 C02  C04  H8
CONECT      C04    3 C13  C03  N05
CONECT      C06    3 C07  C11  N05
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  C09  CL1
CONECT      C09    3 C10  C08  H10
CONECT      C11    3 C10  C06  C12
CONECT      C12    3 C13  C11  N27
CONECT      C14    3 C13  C01  H11
CONECT      C16    4 C17  N27  H12  H13
CONECT      C18    3 C19  N20  H14
CONECT      C19    3 C18  C23  N22
CONECT      C23    4 C24  C19  H15  H16
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  C32  O36
CONECT      C32    3 C31  C33  O35
CONECT      C33    3 C32  C34  H18
CONECT      C34    3 C29  C33  H19
CONECT      C37    4 O36  H20  H21  H22
CONECT      N05    2 C04  C06
CONECT      N20    3 C17  C18  N21
CONECT      N21    2 N20  N22
CONECT      N22    2 C19  N21
CONECT      N26    3 C24  C28  H23
CONECT      N27    3 C12  C16  H24
CONECT      O25    1 C24
CONECT      O35    2 C32  H25
CONECT      O36    2 C31  C37
CONECT      CL1    1 C08
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C07
CONECT      H10    1 C09
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C30
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C37
CONECT      H23    1 N26
CONECT      H24    1 N27
CONECT      H25    1 O35
END   
HET    E0Z             62
HETNAM     E0Z 2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-tr
HETNAM   2 E0Z iazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]e
HETNAM   3 E0Z thanamide
FORMUL      E0Z    C27 H25 Cl1 N6 O3

RESIDUE   E10     76
CONECT      C1     3 N2   C6   O7
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C1
CONECT      C9     4 C3   C14 H9C1 H9C2
CONECT      C10    4 C4   C13  N17  H10
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N17    3 C10  C24  H17
CONECT      C24    4 N17  C63 H241 H242
CONECT      C29    3 N30  C34  O35
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      O35    1 C29
CONECT      C36    4 C31  C39 H361 H362
CONECT      C37    4 C32  C38  N40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C36  C38 H391 H392
CONECT      N40    3 C37  C41  H40
CONECT      C41    4 N40  C70 H411 H412
CONECT      C63    4 C24  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C41  C69 H701 H702
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 N17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    E10             76
HETNAM     E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q
HETNAM   2 E10 UINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE
FORMUL      E10    C28 H42 N4 O2

RESIDUE   E11     73
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAN
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAC
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAM
CONECT      CAC    3 C4   CAD  HAC
CONECT      CAD    3 CAC  CAE  OAL
CONECT      CAE    3 CAD  CAF  OAK
CONECT      CAF    3 C5   CAE  HAF
CONECT      OAK    2 CAE  CBJ
CONECT      OAL    2 CAD  CBI
CONECT      NAM    3 C6   CAV HNAM
CONECT      NAN    3 C2   CAO HNAN
CONECT      CAO    4 NAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CAU
CONECT      CAS    4 NAR  HAS HASA HASB
CONECT      CAU    4 NAR  HAU HAUA HAUB
CONECT      CAV    4 NAM  CAW  CBA  HAV
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAX  CAZ  CBB
CONECT      CAZ    4 NAY  CBA  HAZ HAZA
CONECT      CBA    4 CAV  CAZ  HBA HBAA
CONECT      CBB    4 NAY  CBC  HBB HBBA
CONECT      CBC    3 CBB  CBD  CBH
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBC  CBG  HBH
CONECT      CBI    4 OAL  HBI HBIA HBIB
CONECT      CBJ    4 OAK  HBJ HBJA HBJB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT     HNAM    1 NAM
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT     HBJB    1 CBJ
END   
HET    E11             73
HETNAM     E11 N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)pr
HETNAM   2 E11 opyl]-6,7-dimethoxyquinazoline-2,4-diamine
FORMUL      E11    C27 H38 N6 O2

RESIDUE   E12     82
CONECT      C1     3 N2   O7   C6
CONECT      N2     3 C1   C3   H2
CONECT      O7     1 C1
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   H5
CONECT      C14    4 C9   C13 H141 H142
CONECT      N17    3 C24  C10  H17
CONECT      C24    4 N17  C63 H241 H242
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C14  C3  H9C1 H9C2
CONECT      C10    4 C4   N17  C13  H10
CONECT      C13    4 C14  C10 H131 H132
CONECT      C63    4 C24  C64 H631 H632
CONECT      C29    3 N30  C34  O35
CONECT      C3     3 N2   C4   C9
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      O35    1 C29
CONECT      C36    4 C31  C39 H361 H362
CONECT      C37    4 C32  C38  N40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C36  C38 H391 H392
CONECT      N40    3 C37  C41  H40
CONECT      C41    4 N40  C72 H411 H412
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  C71 H701 H702
CONECT      C71    4 C70  C72 H711 H712
CONECT      C72    4 C41  C71 H721 H722
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 N17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
END   
HET    E12             82
HETNAM     E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q
HETNAM   2 E12 UINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE
FORMUL      E12    C30 H46 N4 O2

RESIDUE   E13    103
CONECT      CB1    3 OA1  OA2  NAJ
CONECT      OA1    1 CB1
CONECT      OA2    2 CB1  CB2
CONECT      CB2    4 OA2  HB2 HB2A HB2B
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CB1  CBM HNAJ
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  HBL HBLA
CONECT      CBS    4 CBL  CAB  CAC  CAD
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAD    4 CBS  HAD HADA HADB
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT     HNAJ    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    E13            103
HETSYN     E13 KNI-10562
HETNAM     E13 N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,
HETNAM   2 E13 5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phen
HETNAM   3 E13 ylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-p
HETNAM   4 E13 henylacetyl}-3-methyl-L-valinamide
FORMUL      E13    C37 H53 N5 O7 S1

RESIDUE   E14     94
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CBM HNAJ HNAA
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CBS    4 CAB  CAC  CBL  HBS
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CBL    4 CBS  NBB  HBL HBLA
CONECT      NBB    3 CBH  CBL HNBB
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HBS    1 CBS
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBB    1 NBB
END   
HET    E14             94
HETSYN     E14 KNI-10673
HETNAM     E14 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth
HETNAM   2 E14 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p
HETNAM   3 E14 henyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-th
HETNAM   4 E14 iazolidine-4-carboxamide
FORMUL      E14    C34 H49 N5 O5 S1

RESIDUE   E15     97
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CBM HNAJ HNAA
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  CAA  HBL
CONECT      CBS    4 CBL  CAB  CAC  HBS
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT      HBS    1 CBS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
END   
HET    E15             97
HETSYN     E15 KNI-10681
HETNAM     E15 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth
HETNAM   2 E15 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p
HETNAM   3 E15 henyl-but anoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-y
HETNAM   4 E15 l]-1,3-thiazolidine-4-carboxamide
FORMUL      E15    C35 H51 N5 O5 S1

RESIDUE   E16    100
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CBM HNAJ HNAA
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  CAA  HBL
CONECT      CBS    4 CBL  CAB  CAC  CAD
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAD    4 CBS  HAD HADA HADB
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    E16            100
HETSYN     E16 KNI-10683
HETNAM     E16 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth
HETNAM   2 E16 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p
HETNAM   3 E16 henyl-but anoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-di
HETNAM   4 E16 methyl-1,3-thiazolidine-4-carboxamide
FORMUL      E16    C36 H53 N5 O5 S1

RESIDUE   E17    118
CONECT      CB1    3 OA1  CB0  NAJ
CONECT      OA1    1 CB1
CONECT      CB0    4 CB1  NB1  HB0 HB0A
CONECT      NB1    3 CB0  CA2  CA6
CONECT      OA4    2 CA3  CA5
CONECT      CA2    4 NB1  CA3  HA2 HA2A
CONECT      CA6    4 NB1  CA5  HA6 HA6A
CONECT      CA3    4 OA4  CA2  HA3 HA3A
CONECT      CA5    4 OA4  CA6  HA5 HA5A
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CB1  CBM HNAJ
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  CAA  HBL
CONECT      CBS    4 CBL  CAB  CAC  CAD
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAD    4 CBS  HAD HADA HADB
CONECT      HB0    1 CB0
CONECT     HB0A    1 CB0
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT      HA6    1 CA6
CONECT     HA6A    1 CA6
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HNAJ    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    E17            118
HETSYN     E17 KNI-10729
HETNAM     E17 N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2
HETNAM   2 E17 -trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hyd
HETNAM   3 E17 roxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-y
HETNAM   4 E17 lacetyl)amino]-2-phenylacetyl}-L-valinamide
FORMUL      E17    C42 H62 N6 O7 S1

RESIDUE   E18     38
CONECT      O20    1 S19
CONECT      S19    4 O20  O21  O22  O18
CONECT      O21    2 S19  H21
CONECT      O22    1 S19
CONECT      O18    2 S19  N17
CONECT      N17    2 O18  C13
CONECT      C13    3 N17  S1   CB
CONECT      S1     2 C13  C1
CONECT      C1     4 S1   C2  H11C H12C
CONECT      C2     4 C1   N18 H21C H22C
CONECT      N18    3 C2   C20  C19
CONECT      C20    4 N18 H201 H202 H203
CONECT      C19    4 N18 H191 H192 H193
CONECT      CB     4 C13  CG  HB1C HB2C
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      H21    1 O21
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
END   
HET    E18             38
HETNAM     E18 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANI
HETNAM   2 E18 MIDOTHIOATE
FORMUL      E18    C12 H18 N2 O4 S2

RESIDUE   E1B     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAV
CONECT      C5     3 C4   C6   CAY
CONECT      C6     3 N1   C5   H6
CONECT      CAA    2 CAD  HAA
CONECT      OAB    2 CAR HOAB
CONECT      OAC    1 CAR
CONECT      CAD    2 CAA  CAS
CONECT      CAE    3 CAG  CAH  HAE
CONECT      CAG    3 CAE  CAS  HAG
CONECT      CAH    3 CAE  CAT  HAH
CONECT      CAI    3 CAJ  CAU  HAI
CONECT      CAJ    3 CAI  CAY  HAJ
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAM    3 CAU  CAW  HAM
CONECT      NAP    2 CAV  CAW
CONECT      NAQ    3 CAT  CAV HNAQ
CONECT      CAR    3 OAB  OAC  CAU
CONECT      CAS    3 CAD  CAG  CAL
CONECT      CAT    3 CAH  CAL  NAQ
CONECT      CAU    3 CAI  CAM  CAR
CONECT      CAV    3 C4   NAP  NAQ
CONECT      CAW    3 CAM  NAP  CAY
CONECT      CAY    3 C5   CAJ  CAW
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HAA    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAQ    1 NAQ
END   
HET    E1B             38
HETNAM     E1B 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-ca
HETNAM   2 E1B rboxylic acid
FORMUL      E1B    C20 H12 N4 O2

RESIDUE   E1C     33
CONECT      C4     3 N1   C3   C8
CONECT      C5     4 N1   H1   H2   H3
CONECT      C6     4 C1   C7   H4   H5
CONECT      N1     3 C4   C5   C1
CONECT      C2     3 C3   S1   C1
CONECT      O4     2 C10  H6
CONECT      C10    3 O4   O3   C3
CONECT      O3     1 C10
CONECT      C3     3 C4   C2   C10
CONECT      S1     4 C2   O2   N2   O1
CONECT      O2     1 S1
CONECT      N2     3 S1   H7   H8
CONECT      O1     1 S1
CONECT      C8     4 C4   C9   H9   H10
CONECT      C9     4 C8   H11  H12  H13
CONECT      C1     3 C6   N1   C2
CONECT      C7     4 C6   H14  H15  H16
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O4
CONECT      H7     1 N2
CONECT      H8     1 N2
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
END   
HET    E1C             33
HETNAM     E1C 2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic a
HETNAM   2 E1C cid
FORMUL      E1C    C10 H16 N2 O4 S1

RESIDUE   E1D     39
CONECT      C4     3 C5   C3   N4
CONECT      C14    3 C13  C15  F1
CONECT      C5     3 C4   N3   N5
CONECT      C6     3 C7   N4   O1
CONECT      C11    3 C12  C1   H1
CONECT      C7     4 C6   C10  N5   H2
CONECT      C8     4 N4   H3   H4   H5
CONECT      C9     4 N5   H6   H7   H8
CONECT      C10    4 C7   H9   H10  H11
CONECT      C12    3 C11  C13  F2
CONECT      C13    3 C14  C12  O2
CONECT      N1     3 C1   C2   H12
CONECT      N2     2 C3   C2
CONECT      C3     3 C4   N2   H13
CONECT      N3     2 C5   C2
CONECT      C1     3 C11  N1   C15
CONECT      C2     3 N1   N2   N3
CONECT      N4     3 C4   C6   C8
CONECT      N5     3 C5   C7   C9
CONECT      O1     1 C6
CONECT      C15    3 C14  C1   H14
CONECT      F1     1 C14
CONECT      O2     2 C13  H15
CONECT      F2     1 C12
CONECT      H1     1 C11
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N1
CONECT      H13    1 C3
CONECT      H14    1 C15
CONECT      H15    1 O2
END   
HET    E1D             39
HETNAM     E1D (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trim
HETNAM   2 E1D ethyl-7,8-dihydropteridin-6(5H)-one
FORMUL      E1D    C15 H15 F2 N5 O2

RESIDUE   E1E     37
CONECT      C2     3 C3   C22  H1
CONECT      C4     3 C5   C3   S6
CONECT      C5     3 C4   C1   H2
CONECT      CL1    1 C3
CONECT      C3     3 C2   C4   CL1
CONECT      S6     4 C4   O8   N11  O7
CONECT      O8     1 S6
CONECT      N11    3 S6   H3   H4
CONECT      O7     1 S6
CONECT      C22    3 C2   C1   C9
CONECT      C1     3 C5   C22  H5
CONECT      C9     3 C22  O12  C10
CONECT      O12    1 C9
CONECT      C10    4 C9   S13  H6   H7
CONECT      S13    2 C10  C14
CONECT      C14    3 S13  N17  N15
CONECT      N17    2 C14  C18
CONECT      C18    3 N17  C21  C19
CONECT      C21    4 C18  H8   H9   H10
CONECT      C19    3 C18  C16  H11
CONECT      C16    3 C19  N15  C20
CONECT      N15    2 C14  C16
CONECT      C20    4 C16  H12  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N11
CONECT      H4     1 N11
CONECT      H5     1 C1
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
END   
HET    E1E             37
HETNAM     E1E 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety
HETNAM   2 E1E l}benzenesulfonamide
FORMUL      E1E    C14 H14 Cl1 N3 O3 S2

RESIDUE   E1F     31
CONECT      O18    1 S16
CONECT      C13    3 C15  N10  H1
CONECT      C1     3 C21  C5   C6
CONECT      C2     3 CL1  C21  C3
CONECT      CL1    1 C2
CONECT      C21    3 C1   C2   H2
CONECT      C5     3 C1   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   S16
CONECT      S16    4 O18  C3   N19  O17
CONECT      N19    3 S16  H5   H6
CONECT      O17    1 S16
CONECT      C6     3 C1   O12  C7
CONECT      O12    1 C6
CONECT      C7     4 C6   S8   H7   H8
CONECT      S8     2 C7   C9
CONECT      C9     3 S8   N11  N10
CONECT      N11    2 C9   C14
CONECT      C14    3 N11  C15  H9
CONECT      C15    3 C13  C14  H10
CONECT      N10    2 C13  C9
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 N19
CONECT      H6     1 N19
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C14
CONECT      H10    1 C15
END   
HET    E1F             31
HETNAM     E1F 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfo
HETNAM   2 E1F namide
FORMUL      E1F    C12 H10 Cl1 N3 O3 S2

RESIDUE   E1G     31
CONECT      O19    1 S17
CONECT      S17    4 O19  O18  N20  C4
CONECT      O18    1 S17
CONECT      N20    3 S17  H1   H2
CONECT      C4     3 S17  C5   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C6   C2   H5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   O13  C8
CONECT      O13    1 C7
CONECT      C8     4 C7   S9   H7   H8
CONECT      S9     2 C8   C10
CONECT      C10    3 S9   N12  N11
CONECT      N12    2 C10  C15
CONECT      C15    3 N12  C16  H9
CONECT      C16    3 C15  C14  H10
CONECT      C14    3 C16  N11  H11
CONECT      N11    2 C10  C14
CONECT      H1     1 N20
CONECT      H2     1 N20
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C14
END   
HET    E1G             31
HETNAM     E1G 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
FORMUL      E1G    C12 H11 N3 O3 S2

RESIDUE   E1H      8
CONECT      N1     2 CA1 HN11
CONECT      CA1    3 N1   CB1 HA12
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT     HN11    1 N1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
END   
HET    E1H              8
HETNAM     E1H ETHANIMINE
FORMUL      E1H    C2 H5 N1

RESIDUE   E1I     72
CONECT      C01    4 N02  H1   H2   H3
CONECT      N08    3 C07  C09  C26
CONECT      N02    3 C01  C03  C28
CONECT      C03    3 N02  C05  O04
CONECT      C05    3 C03  C06  C26
CONECT      C06    3 C05  C07  C35
CONECT      C07    3 N08  C06  H4
CONECT      C09    4 N08  C10  H5   H6
CONECT      C10    3 C09  N12  O11
CONECT      C13    3 C14  C18  N12
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  N16  N20
CONECT      C17    3 C18  N16  H8
CONECT      C18    3 C13  C17 CL19
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    4 C21  O23  H11  H12
CONECT      C24    4 C25  O23  H13  H14
CONECT      C25    4 C24  N20  H15  H16
CONECT      C26    3 N08  C05  N27
CONECT      C28    3 N02  C29  N27
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  N31  H17
CONECT      C33    4 N32  H18  H19  H20
CONECT      C34    3 C29  N32  H21
CONECT      C35    3 C06  C36  C42
CONECT      C36    3 C35  C37  H22
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37  H23  H24  H25
CONECT      C39    3 C37  C41  O40
CONECT      C41    3 C39  C42  C43
CONECT      C42    3 C35  C41  H26
CONECT      C43    2 C41  N44
CONECT      N12    3 C10  C13  H27
CONECT      N16    2 C15  C17
CONECT      N20    3 C15  C21  C25
CONECT      N27    2 C26  C28
CONECT      N31    2 C30  N32
CONECT      N32    3 C33  C34  N31
CONECT      N44    1 C43
CONECT      O04    1 C03
CONECT      O11    1 C10
CONECT      O23    2 C22  C24
CONECT      O40    2 C39  H28
CONECT     CL19    1 C18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C30
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C36
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C38
CONECT      H26    1 C42
CONECT      H27    1 N12
CONECT      H28    1 O40
END   
HET    E1I             72
HETNAM     E1I N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cya
HETNAM   2 E1I no-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-py
HETNAM   3 E1I razol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidi
HETNAM   4 E1I n-7-yl]acetamide
FORMUL      E1I    C30 H28 Cl N9 O4

RESIDUE   E1J     60
CONECT      C4     3 C5   N3   CAO
CONECT      C5     3 C4   C6   CAV
CONECT      C6     3 C5   N1   NAI
CONECT      N1     2 C6   C2
CONECT      N2     3 C1   H1   H2
CONECT      N3     2 C4   C2
CONECT      C1     4 N2   CAR  H4   H5
CONECT      C2     3 N1   N3   NAX
CONECT      CAA    3 CAB  H6   H7
CONECT      CAB    3 CAA  CAC  H9
CONECT      CAC    3 CAB  NAE  OAD
CONECT      CAF    4 CAG  NAE  H11  H12
CONECT      CAG    4 CAF  CAH  H13  H14
CONECT      CAH    4 CAG  NAI  H15  H16
CONECT      CAO    3 C4   CAP  H17
CONECT      CAP    3 CAO  CAS  OAQ
CONECT      CAR    4 C1   OAQ  H18  H19
CONECT      CAS    3 CAP  CAV  OAT
CONECT      CAU    4 OAT  H20  H21  H22
CONECT      CAV    3 C5   CAS  H23
CONECT      CAY    4 CAZ  NAX  H24  H25
CONECT      CAZ    4 CAY  CBA  H26  H27
CONECT      CBA    4 CAZ  CBB  H28  H29
CONECT      CBB    4 CBA  NAX  H30  H31
CONECT      NAE    3 CAC  CAF  H32
CONECT      NAI    3 C6   CAH  H33
CONECT      NAX    3 C2   CAY  CBB
CONECT      OAD    1 CAC
CONECT      OAQ    2 CAP  CAR
CONECT      OAT    2 CAS  CAU
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H9     1 CAB
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAO
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAV
CONECT      H24    1 CAY
CONECT      H25    1 CAY
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CBA
CONECT      H29    1 CBA
CONECT      H30    1 CBB
CONECT      H31    1 CBB
CONECT      H32    1 NAE
CONECT      H33    1 NAI
END   
HET    E1J             60
HETNAM     E1J N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)q
HETNAM   2 E1J uinazolin-4-yl]amino}propyl)prop-2-enamide
FORMUL      E1J    C21 H30 N6 O3

RESIDUE   E1K     33
CONECT      CAA    4 CAB  CAN  H1   H2
CONECT      CAB    4 CAA  CAC  H3   H4
CONECT      CAC    4 CAB  CAD  H5   H6
CONECT      CAD    3 CAC  CAM  NAE
CONECT      CAF    3 CAG  CAK  NAE
CONECT      CAG    3 CAF  CAH  H7
CONECT      CAH    3 CAG  CAI  CLA
CONECT      CAI    3 CAH  CAJ  H8
CONECT      CAJ    3 CAI  CAK  H9
CONECT      CAK    3 CAF  CAJ  CAL
CONECT      CAL    3 CAK  CAM  NAO
CONECT      CAM    3 CAD  CAL  CAN
CONECT      CAN    4 CAA  CAM  H10  H11
CONECT      CAP    4 NAE  H12  H13  H14
CONECT      NAE    3 CAD  CAF  CAP
CONECT      NAO    3 CAL  H15  H16
CONECT      CLA    1 CAH
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAG
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 NAO
CONECT      H16    1 NAO
END   
HET    E1K             33
HETNAM     E1K 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-
HETNAM   2 E1K 9-amine
FORMUL      E1K    C14 H16 Cl1 N2 1+

RESIDUE   E1L     43
CONECT      N      3 C12  C13  H12
CONECT      C      4 O    F01  F02  F
CONECT      O      2 C    C16
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C01  C05  H04
CONECT      C07    3 C04  C08  C09
CONECT      C08    3 C07  N01  C11
CONECT      N01    3 C05  C08  H05
CONECT      C09    4 C07  C10  H06  H07
CONECT      C10    4 C09  N02  H09  H08
CONECT      N02    3 C10  C11  C12
CONECT      C11    4 C08  N02  H10  H11
CONECT      C12    3 N    N02  S
CONECT      S      1 C12
CONECT      C13    3 N    C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 O    C15  C17
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  H
CONECT      F01    1 C
CONECT      F02    1 C
CONECT      F      1 C
CONECT      H12    1 N
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C06
CONECT      H05    1 N01
CONECT      H06    1 C09
CONECT      H07    1 C09
CONECT      H09    1 C10
CONECT      H08    1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H      1 C18
END   
HET    E1L             43
HETNAM     E1L N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyri
HETNAM   2 E1L do[3,4-b]indole-2-carbothioamide
FORMUL      E1L    C19 H16 F3 N3 O1 S1

RESIDUE   E1M     50
CONECT      C4     3 C5   C9   C2
CONECT      C14    3 C15  C19  O13
CONECT      C5     3 C4   C6  CL12
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C4   C8  CL10
CONECT      C1     4 C2   H3   H4   H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  N23
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H8
CONECT      C2     4 C4   C1   O13  H9
CONECT      C20    3 C18  C21  C29
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  N23  H10
CONECT      C24    3 C21  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C25  O27  O28
CONECT      C29    4 C20  C30  C31  H13
CONECT      C30    4 C29  C31  H14  H15
CONECT      C31    4 C29  C30  H16  H17
CONECT      N11    3 C8   H18  H19
CONECT      N23    2 C17  C22
CONECT      O13    2 C14  C2
CONECT      O27    2 C26  H20
CONECT      O28    1 C26
CONECT     CL10    1 C9
CONECT     CL12    1 C5
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 N11
CONECT      H19    1 N11
CONECT      H20    1 O27
END   
HET    E1M             50
HETNAM     E1M (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4
HETNAM   2 E1M -cyclopropylquinolin-3-yl}prop-2-enoic acid
FORMUL      E1M    C23 H20 Cl2 N2 O3

RESIDUE   E1N     44
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  CAI
CONECT      CAC    3 CAB  CAD  NAQ
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  CLA
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    3 CAH  CAM  NAQ
CONECT      CAH    3 CAG  CAI  CAJ
CONECT      CAI    3 CAB  CAH  NAO
CONECT      CAJ    4 CAH  CAK  CAR  H4
CONECT      CAK    4 CAJ  CAL  H5   H6
CONECT      CAL    4 CAK  CAM  CAS  H7
CONECT      CAM    4 CAG  CAL  H8   H9
CONECT      CAN    4 NAQ  H10  H11  H12
CONECT      CAR    4 CAJ  CAT  H13  H14
CONECT      CAS    3 CAL  CAT  H15
CONECT      CAT    3 CAR  CAS  CAU
CONECT      CAU    4 CAT  CAV  H16  H17
CONECT      CAV    4 CAU  H18  H19  H20
CONECT      NAO    3 CAI  H21  H22
CONECT      NAQ    3 CAC  CAG  CAN
CONECT      CLA    1 CAE
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAS
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 NAO
CONECT      H22    1 NAO
END   
HET    E1N             44
HETNAM     E1N 12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,1
HETNAM   2 E1N 1-methanocycloocta[b]quinolin-5-ium
FORMUL      E1N    C19 H22 Cl1 N2 1+

RESIDUE   E1O     37
CONECT      C6     3 C5   N1   H1
CONECT      C5     3 C6   C4   C5A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C4     3 C5   C3   C4A
CONECT      SG     2 CB   H2
CONECT      CB     4 SG   CA   H3   H4
CONECT      CA     4 CB   C    N    H5
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H6
CONECT      N      2 CA   C4A
CONECT      OXT    1 C
CONECT      O3P    2 P    H7
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H8
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H9   H10
CONECT      C2A    4 C2   H11  H12  H13
CONECT      C3     3 C2   C4   O3
CONECT      O3     2 C3   H14
CONECT      C4A    3 C4   N    H15
CONECT      H1     1 C6
CONECT      H2     1 SG
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CA
CONECT      H6     1 O
xxCONECT      H7     1 O3P
xxCONECT      H8     1 O2P
CONECT      H9     1 C5A
CONECT      H10    1 C5A
CONECT      H11    1 C2A
CONECT      H12    1 C2A
CONECT      H13    1 C2A
CONECT      H14    1 O3
CONECT      H15    1 C4A
END   
HET    E1O             37
HETNAM     E1O (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)
HETNAM   2 E1O pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic aci
HETNAM   3 E1O d
FORMUL      E1O    C11 H15 N2 O7 P1 S1

RESIDUE   E1P     28
CONECT      C3     4 C2   N1  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      C5     4 C1   C4  H5C1 H5C2
CONECT      C4     4 C5   N1  H4C1 H4C2
CONECT      N1     3 C3   C4   C6
CONECT      C6     3 N1   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9  H8C1 H8C2
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    E1P             28
HETNAM     E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE
FORMUL      E1P    C9 H15 N1 O3

RESIDUE   E1R     42
CONECT      O2P    2 P    H1
CONECT      P      4 O2P  O3P  O1P  O4P
CONECT      O3P    1 P
CONECT      O1P    2 P    H2
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H3   H4
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H6   H7   H8
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H9
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   N    H10
CONECT      N      2 C4A  CA
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H12
CONECT      CB     4 CA   OG   H13  H14
CONECT      OG     2 CB   C1A
CONECT      C1A    3 OG   OAC  C3A
CONECT      OAC    1 C1A
CONECT      C3A    4 C1A  H15  H16  H17
xxCONECT      H1     1 O2P
xxCONECT      H2     1 O1P
CONECT      H3     1 C5A
CONECT      H4     1 C5A
CONECT      H5     1 C6
CONECT      H6     1 C2A
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 O3
CONECT      H10    1 C4A
CONECT      H11    1 CA
CONECT      H12    1 O
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 C3A
CONECT      H16    1 C3A
CONECT      H17    1 C3A
END   
HET    E1R             42
HETNAM     E1R (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phospho
HETNAM   2 E1R nooxymethyl)pyridin-4-yl]methylideneamino]propanoic aci
HETNAM   3 E1R d
FORMUL      E1R    C13 H17 N2 O9 P1

RESIDUE   E1S     48
CONECT      C1     4 C2   C14  H1   H1A
CONECT      N1     3 C2   C35  HN1
CONECT      C2     3 C1   N1   O2
CONECT      O2     1 C2
CONECT      C3     4 C4   C35  H3   H3A
CONECT      N3     3 C13  HN3 HN3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O6   O7
CONECT      O5     1 C13
CONECT      O6     2 C5   HO6
CONECT      O7     1 C5
CONECT      C13    3 N3   O5   C35
CONECT      C14    4 C1   C15  H14 H14A
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C30  H17
CONECT      C18    3 C15  C31  H18
CONECT      C19    3 C20  S23  C30
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C27  H21
CONECT      S23    2 C19  C27
CONECT      C24    4 C27  H24 H24A H24B
CONECT      C27    3 C21  S23  C24
CONECT      C30    3 C17  C19  C31
CONECT      C31    3 C18  C30  H31
CONECT      C35    4 N1   C3   C13  H35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO6    1 O6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H31    1 C31
CONECT      H35    1 C35
END   
HET    E1S             48
HETNAM     E1S N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-a
HETNAM   2 E1S lpha-glutamine
FORMUL      E1S    C19 H22 N2 O4 S1

RESIDUE   E1T     19
CONECT      C1     3 C2   C3   C5
CONECT      C2     3 C1   N1   N2
CONECT      C3     3 C1   C6   H1
CONECT      C4     3 C6   C9   N1
CONECT      C5     3 C1   C7   H2
CONECT      C6     3 C3   C4   H3
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   N2   H5
CONECT      C9     3 C4   O1   O2
CONECT      N1     2 C2   C4
CONECT      N2     2 C2   C8
CONECT      O1     1 C9
CONECT      O2     2 C9   H6
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 O2
END   
HET    E1T             19
HETNAM     E1T 1,8-naphthyridine-2-carboxylic acid
FORMUL      E1T    C9 H6 N2 O2

RESIDUE   E1U     42
CONECT      O6P    1 P2
CONECT      P2     4 O6P  O7P  O5P  OG
CONECT      O7P    2 P2   H1
CONECT      O5P    2 P2   H2
CONECT      OG     2 P2   CB
CONECT      CB     4 OG   CA   H3   H4
CONECT      CA     4 CB   C    N    H5
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H6
CONECT      OXT    1 C
CONECT      N      2 CA   C4A
CONECT      C4A    3 N    C4   H10
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H11
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H12  H13  H14
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H15
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   O4P  H16  H17
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O3P  O1P  O2P
CONECT      O3P    2 P    H18
CONECT      O1P    1 P
CONECT      O2P    2 P    H19
xxCONECT      H1     1 O7P
xxCONECT      H2     1 O5P
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CA
CONECT      H6     1 O
CONECT      H10    1 C4A
CONECT      H11    1 O3
CONECT      H12    1 C2A
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C6
CONECT      H16    1 C5A
CONECT      H17    1 C5A
xxCONECT      H18    1 O3P
xxCONECT      H19    1 O2P
END   
HET    E1U             42
HETNAM     E1U (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)
HETNAM   2 E1U pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic
HETNAM   3 E1U  acid
FORMUL      E1U    C11 H16 N2 O11 P2

RESIDUE   E1V     53
CONECT      C11    3 C12  C10  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  N14 H131
CONECT      C24    4 C25  C23 H242 H241
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C22 H271 H272
CONECT      C23    4 C24  C22 H231 H232
CONECT      C10    3 C11  C09  C17
CONECT      C15    3 C16  N14 H151
CONECT      C22    4 C27  C23  C21 H221
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03 H021 H022
CONECT      C04    3 C06  O03  O05
CONECT      C06    3 C04  C07  N20
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C19
CONECT      C09    3 C10  C08 H091
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C10  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C08  C18  N20
CONECT      C21    4 C22  N20 H212 H211
CONECT      N14    2 C13  C15
CONECT      N20    3 C06  C19  C21
CONECT      O03    2 C02  C04
CONECT      O05    1 C04
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H221    1 C22
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H212    1 C21
CONECT     H211    1 C21
END   
HET    E1V             53
HETNAM     E1V ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carb
HETNAM   2 E1V oxylate
FORMUL      E1V    C23 H26 N2 O2

RESIDUE   E1W     32
CONECT      C17    3 C19  N10  O18
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  O20
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06 H072 H071 H073
CONECT      C08    3 C02  C06  CL
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  N13  N16
CONECT      C19    4 C17  O20 H191 H192
CONECT      N10    3 C17  C05  C11
CONECT      N13    3 C12  N14  H1
CONECT      N14    2 N13  N15
CONECT      N15    2 N14  N16
CONECT      N16    2 C12  N15
CONECT      O18    1 C17
CONECT      O20    2 C04  C19
CONECT      CL     1 C08
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H073    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H1     1 N13
END   
HET    E1W             32
HETNAM     E1W 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl
HETNAM   2 E1W methyl)-1,4-benzoxazin-3-one
FORMUL      E1W    C12 H12 Cl1 N5 O2

RESIDUE   E1X     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C10  C6
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O6     1 C6
CONECT      C6     3 N1   O6   C5
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    E1X             42
HETSYN     E1X N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE
HETNAM     E1X PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETR
HETNAM   2 E1X AHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHY
HETNAM   3 E1X L]ESTER
FORMUL      E1X    C12 H17 N4 O8 P1

RESIDUE   E1Z     44
CONECT      O1     2 N1   HO1
CONECT      O2     1 C13
CONECT      O3     1 C7
CONECT      N1     3 O1   C13  H1
CONECT      N2     3 C4   C17  C16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 O3   C1   C8
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O2   N1   C12
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    4 C10 H151 H152 H153
CONECT      C17    4 N2  H171 H172 H173
CONECT      C16    4 N2  H161 H162 H163
CONECT      H1     1 N1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT      HO1    1 O1
END   
HET    E1Z             44
HETNAM     E1Z S-Trichostatin A
FORMUL      E1Z    C17 H22 N2 O3

RESIDUE   E20     57
CONECT      C1     3 C2   C6   O25
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   O24
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C4   C8   H91  H92
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    4 N14  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    1 C7
CONECT      O25    2 C1   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    E20             57
HETSYN     E20 E2020
HETNAM     E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERI
HETNAM   2 E20 DINE
FORMUL      E20    C24 H29 N1 O3

RESIDUE   E21    131
CONECT      C1A    4 C10  H1   H2   H3
CONECT      C10    4 C1A  C11  C8   H4
CONECT      C11    4 C10  C12  O37  H5
CONECT      C12    4 C11  C1B  C13  H6
CONECT      C1B    4 C12  H7   H8   H9
CONECT      O37    2 C11  C36
CONECT      C36    3 O37  O36  C35
CONECT      O36    1 C36
CONECT      C35    3 C36  C34  H10
CONECT      C34    3 C35  C33  H11
CONECT      C33    4 C34  C3B  C32  H12
CONECT      C3B    4 C33  H13  H14  H15
CONECT      C32    4 C33  O32  C31  H16
CONECT      O32    2 C32  H17
CONECT      C31    4 C32  C3A  C30  H18
CONECT      C3A    4 C31  H19  H20  H21
CONECT      C30    3 C31  O30  C29
CONECT      O30    1 C30
CONECT      C29    4 C30  C2D  C28  H22
CONECT      C2D    4 C29  H23  H24  H25
CONECT      C28    4 C29  O28  C27  H26
CONECT      O28    2 C28  H27
CONECT      C27    4 C28  C2C  C26  H28
CONECT      C2C    4 C27  H29  H30  H31
CONECT      C26    3 C27  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C2B  O25  C24
CONECT      C2B    4 C25  H32  H33  H34
CONECT      O25    2 C25  H35
CONECT      C24    4 C25  O24  C23  H36
CONECT      O24    2 C24  H37
CONECT      C23    4 C24  C2A  C22  H38
CONECT      C2A    4 C23  H39  H40  H41
CONECT      C22    4 C23  C21  H42  H43
CONECT      C21    3 C22  C20  H44
CONECT      C20    3 C21  C19  H45
CONECT      C19    3 C20  C18  H46
CONECT      C18    3 C19  C17  H47
CONECT      C17    4 C18  C1C  C16  H48
CONECT      C1C    4 C17  C1D  H49  H50
CONECT      C1D    4 C1C  H51  H52  H53
CONECT      C16    4 C17  O16  C15  H54
CONECT      O16    2 C16  H55
CONECT      C15    4 C16  C13  H56  H57
CONECT      C13    4 C12  C15  O14  H58
CONECT      O14    2 C13  C8
CONECT      C8     4 C10  O14  O9   C7
CONECT      O9     2 C8   C4
CONECT      C7     4 C8   C6   H59  H60
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C51  C4   H63
CONECT      C51    4 C5   H64  H65  H66
CONECT      C4     4 O9   C5   C3   H67
CONECT      C3     4 C4   C2   H68  H69
CONECT      C2     4 C3   C1   O2   H70
CONECT      C1     4 C2   H71  H72  H73
CONECT      O2     2 C2   H74
CONECT      H1     1 C1A
CONECT      H2     1 C1A
CONECT      H3     1 C1A
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C1B
CONECT      H8     1 C1B
CONECT      H9     1 C1B
CONECT      H10    1 C35
CONECT      H11    1 C34
CONECT      H12    1 C33
CONECT      H13    1 C3B
CONECT      H14    1 C3B
CONECT      H15    1 C3B
CONECT      H16    1 C32
CONECT      H17    1 O32
CONECT      H18    1 C31
CONECT      H19    1 C3A
CONECT      H20    1 C3A
CONECT      H21    1 C3A
CONECT      H22    1 C29
CONECT      H23    1 C2D
CONECT      H24    1 C2D
CONECT      H25    1 C2D
CONECT      H26    1 C28
CONECT      H27    1 O28
CONECT      H28    1 C27
CONECT      H29    1 C2C
CONECT      H30    1 C2C
CONECT      H31    1 C2C
CONECT      H32    1 C2B
CONECT      H33    1 C2B
CONECT      H34    1 C2B
CONECT      H35    1 O25
CONECT      H36    1 C24
CONECT      H37    1 O24
CONECT      H38    1 C23
CONECT      H39    1 C2A
CONECT      H40    1 C2A
CONECT      H41    1 C2A
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C21
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C18
CONECT      H48    1 C17
CONECT      H49    1 C1C
CONECT      H50    1 C1C
CONECT      H51    1 C1D
CONECT      H52    1 C1D
CONECT      H53    1 C1D
CONECT      H54    1 C16
CONECT      H55    1 O16
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C13
CONECT      H59    1 C7
CONECT      H60    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C5
CONECT      H64    1 C51
CONECT      H65    1 C51
CONECT      H66    1 C51
CONECT      H67    1 C4
CONECT      H68    1 C3
CONECT      H69    1 C3
CONECT      H70    1 C2
CONECT      H71    1 C1
CONECT      H72    1 C1
CONECT      H73    1 C1
CONECT      H74    1 O2
END   
HET    E21            131
HETNAM     E21 21-hydroxy-oligomycin
FORMUL      E21    C45 H74 O12

RESIDUE   E22     65
CONECT      C5     3 O2   C9   N1
CONECT      O2     1 C5
CONECT      C9     3 C5   C16  H1
CONECT      C16    3 C9   C21  H3
CONECT      C21    3 C16  C14  C26
CONECT      C14    3 C21  C8   H5
CONECT      C8     3 C14  C4   H6
CONECT      C4     3 C8   C10  H7
CONECT      C10    3 C4   C26  H8
CONECT      C26    3 C21  C10  H9
CONECT      N1     3 C5   C1   H10
CONECT      C1     4 N1   C3   C2   H11
CONECT      C3     3 C1   O1   N3
CONECT      O1     1 C3
CONECT      C2     4 C1   C7   H12  H13
CONECT      C7     3 C2   C12  C18
CONECT      C12    3 C7   C22  H14
CONECT      C18    3 C7   C23  H15
CONECT      C22    3 C12  C20  H16
CONECT      C23    3 C18  C20  H17
CONECT      C20    3 C22  C23  H18
CONECT      C6     4 C13  C27  H19  H20
CONECT      C11    4 C17  C24  N3   H21
CONECT      C13    4 C6   C25  H22  H23
CONECT      C15    3 C25  N4   O4
CONECT      C17    4 C11  C25  H24  H25
CONECT      C19    2 C24  N2
CONECT      C24    4 C11  C19  O3   H26
CONECT      C25    4 C13  C15  C17  H27
CONECT      C27    4 C6   N4   H28  H29
CONECT      N2     1 C19
CONECT      N3     3 C3   C11  H30
CONECT      N4     3 C15  C27  H31
CONECT      O3     2 C24  H32
CONECT      O4     1 C15
CONECT      H1     1 C9
CONECT      H3     1 C16
CONECT      H5     1 C14
CONECT      H6     1 C8
CONECT      H7     1 C4
CONECT      H8     1 C10
CONECT      H9     1 C26
CONECT      H10    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C12
CONECT      H15    1 C18
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C20
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 N3
CONECT      H31    1 N4
CONECT      H32    1 O3
END   
HET    E22             65
HETNAM     E22 (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S
HETNAM   2 E22 })-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-
HETNAM   3 E22 2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
FORMUL      E22    C27 H30 N4 O4

RESIDUE   E23     44
CONECT      OAD    1 CAR
CONECT      CAR    3 OAD  CAU  NAQ
CONECT      CAU    3 CAR  CAJ  CAV
CONECT      CAJ    3 CAU  CAH  H1
CONECT      CAH    3 CAJ  CAI  H2
CONECT      CAI    3 CAH  CAM  H3
CONECT      CAM    3 CAI  CAV  H4
CONECT      CAV    3 CAU  CAM  CAX
CONECT      CAX    4 CAV  FAG  FAF  FAE
CONECT      FAG    1 CAX
CONECT      FAF    1 CAX
CONECT      FAE    1 CAX
CONECT      NAQ    3 CAR  CAP  H5
CONECT      CAP    4 NAQ  CAS  H6   H7
CONECT      CAS    3 CAP  CAL  CAK
CONECT      CAL    3 CAS  CAO  H8
CONECT      CAO    3 CAL  CAT  H9
CONECT      CAT    3 CAO  CAW  CAN
CONECT      CAW    4 CAT  CAA  CAC  CAB
CONECT      CAA    4 CAW  H10  H11  H12
CONECT      CAC    4 CAW  H13  H14  H15
CONECT      CAB    4 CAW  H16  H17  H18
CONECT      CAN    3 CAT  CAK  H19
CONECT      CAK    3 CAS  CAN  H20
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAM
CONECT      H5     1 NAQ
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAL
CONECT      H9     1 CAO
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAN
CONECT      H20    1 CAK
END   
HET    E23             44
HETNAM     E23 N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide
FORMUL      E23    C19 H20 F3 N1 O1

RESIDUE   E24     32
CONECT      CLF    1 CAR
CONECT      CAR    3 CLF  CAM  CAS
CONECT      CAM    3 CAR  CAQ  H1
CONECT      CAQ    3 CAM  CLE  CAK
CONECT      CLE    1 CAQ
CONECT      CAK    3 CAQ  CAL  H2
CONECT      CAL    3 CAK  CAS  H3
CONECT      CAS    3 CAR  CAL  CAN
CONECT      CAN    4 CAS  NAO  H4   H5
CONECT      NAO    3 CAN  CAP  H6
CONECT      CAP    3 NAO  OAA  CAT
CONECT      OAA    1 CAP
CONECT      CAT    3 CAP  CAI  CAU
CONECT      CAI    3 CAT  CAG  H7
CONECT      CAG    3 CAI  CAH  H8
CONECT      CAH    3 CAG  CAJ  H9
CONECT      CAJ    3 CAH  CAU  H10
CONECT      CAU    3 CAT  CAJ  CAV
CONECT      CAV    4 CAU  FAC  FAD  FAB
CONECT      FAC    1 CAV
CONECT      FAD    1 CAV
CONECT      FAB    1 CAV
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 NAO
CONECT      H7     1 CAI
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAJ
END   
HET    E24             32
HETNAM     E24 N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
FORMUL      E24    C15 H10 Cl2 F3 N1 O1

RESIDUE   E26     55
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  N03 H022 H021
CONECT      C04    3 C05  C23  N03
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C21
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11  O28 H101
CONECT      C11    4 C10  C12  O27 H111
CONECT      C12    3 C11  C13  O26
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    4 C14  C16  C17 H151
CONECT      C16    4 C15 H163 H161 H162
CONECT      C17    4 C15  C18  O19 H171
CONECT      C18    4 C17 H181 H183 H182
CONECT      C20    3 C21  O19  O25
CONECT      C21    3 C06  C20  C22
CONECT      C22    3 C21  C23  O24
CONECT      C23    3 C04  C22 H231
CONECT      N03    3 C02  C04 H031
CONECT      O19    2 C17  C20
CONECT      O24    2 C22 H241
CONECT      O25    1 C20
CONECT      O26    1 C12
CONECT      O27    2 C11 H271
CONECT      O28    2 C10 H281
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H163    1 C16
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H031    1 N03
CONECT     H241    1 O24
CONECT     H271    1 O27
CONECT     H281    1 O28
END   
HET    E26             55
HETNAM     E26 (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)
HETNAM   2 E26 -4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.
HETNAM   3 E26 0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
FORMUL      E26    C21 H27 N1 O6

RESIDUE   E27     41
CONECT      N1     3 C2   C9   HN1
CONECT      C2     3 N1   N3   S14
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N1   C4   C8
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    2 C2   C15
CONECT      C15    4 S14  C16  H15 H15A
CONECT      C16    3 C15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S24
CONECT      C21    3 C20  C22 CL26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    4 C20  O25  O27  N28
CONECT      O25    1 S24
CONECT     CL26    1 C21
CONECT      O27    1 S24
CONECT      N28    3 S24 HN28 HN2A
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      HN1    1 N1
END   
HET    E27             41
HETNAM     E27 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)ace
HETNAM   2 E27 tyl]benzenesulfonamide
FORMUL      E27    C18 H13 Cl1 N4 O3 S2

RESIDUE   E28     57
CONECT      O1     1 C16
CONECT      C16    3 O1   N5   C14
CONECT      N5     3 C16  C17  H14
CONECT      C17    4 N5   C18  H16  H15
CONECT      C18    3 C17  C25  C19
CONECT      C25    3 C18  C24  H23
CONECT      C24    3 C25  C23  H22
CONECT      C23    3 C24  O2   C20
CONECT      O2     2 C23  C22
CONECT      C22    4 O2   C21  H20  H21
CONECT      C21    4 C22  C20  H18  H19
CONECT      C20    3 C23  C21  C19
CONECT      C19    3 C18  C20  H17
CONECT      C14    3 C16  C13  N4
CONECT      C13    3 C14  C12  H12
CONECT      N4     3 C14  C15  H5
CONECT      C15    3 N4   C12  H13
CONECT      C12    3 C13  C15  C11
CONECT      C11    3 C12  N3   C9
CONECT      N3     3 C11  N2   H4
CONECT      N2     2 N3   C10
CONECT      C10    3 N2   C9   H11
CONECT      C9     3 C11  C10  C4
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C4   C2   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   C2
CONECT      C8     4 C7   N1   H9   H10
CONECT      N1     3 C8   H1   H2
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H14    1 N5
CONECT      H16    1 C17
CONECT      H15    1 C17
CONECT      H23    1 C25
CONECT      H22    1 C24
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H17    1 C19
CONECT      H12    1 C13
CONECT      H5     1 N4
CONECT      H13    1 C15
CONECT      H4     1 N3
CONECT      H11    1 C10
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H1     1 N1
CONECT      H2     1 N1
END   
HET    E28             57
HETNAM     E28 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyr
HETNAM   2 E28 azol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-p
HETNAM   3 E28 yrrole-2-carboxamide
FORMUL      E28    C25 H22 F3 N5 O2

RESIDUE   E29     24
CONECT      C24    3 O25  C26  OXT
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  CL
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  N34
CONECT      N34    3 C33  C35  N38
CONECT      C35    3 N34  N36  H35
CONECT      N36    2 C35  N37
CONECT      N37    2 N36  N38
CONECT      N38    2 N34  N37
CONECT      CL     1 C30
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      OXT    2 C24  HXT
CONECT      HXT    1 OXT
END   
HET    E29             24
HETNAM     E29 (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoi
HETNAM   2 E29 c acid
FORMUL      E29    C10 H7 Cl1 N4 O2

RESIDUE   E2B     61
CONECT      N30    3 C28 HN30 HN3A
CONECT      C9     4 C10  C15  C8   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C15    4 C9   C14  C16  H15
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C14    4 C15  C13  C18  C20
CONECT      C11    3 C10  C6   C1
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C28    3 N30  C24  O29
CONECT      C25    3 C24  C26  H25
CONECT      C6     3 C11  C7   C5
CONECT      C12    4 C10  C13  H12 H12A
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C14  C17  O19  H18
CONECT      C20    4 C14  H20 H20A H20B
CONECT      C24    3 C28  C25  C23
CONECT      C1     3 C11  C2   H1
CONECT      C26    3 C25  C27  H26
CONECT      C21    4 C17  C22  H21 H21A
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C3     3 C5   C2   O4
CONECT      C22    3 C21  C23  C27
CONECT      C5     3 C6   C3   H5
CONECT      C2     3 C1   C3   H2
CONECT      O4     2 C3   HO4
CONECT      O29    1 C28
CONECT      O19    2 C18 HO19
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H1     1 C1
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT     HO19    1 O19
END   
HET    E2B             61
HETNAM     E2B 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-
HETNAM   2 E2B 1,3,5(10)-trien-16-yl]methyl}benzamide
FORMUL      E2B    C26 H31 N1 O3

RESIDUE   E2C     52
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      CAK    4 CAA  NAX  H4   H5
CONECT      NAX    3 CAK  CAL  CAP
CONECT      CAL    4 NAX  CAB  H7   H8
CONECT      CAB    4 CAL  H9   H10  H11
CONECT      CAP    4 NAX  CAN  H12  H13
CONECT      CAN    4 CAP  CAM  H14  H15
CONECT      CAM    4 CAN  CAO  H16  H17
CONECT      CAO    4 CAM  CAQ  H18  H19
CONECT      CAQ    4 CAO  NAY  H20  H21
CONECT      NAY    3 CAQ  CAW  CAV
CONECT      CAW    3 NAY  CAJ  CAU
CONECT      CAJ    3 CAW  CAS  H22
CONECT      CAS    3 CAJ  CLC  CAF
CONECT      CLC    1 CAS
CONECT      CAF    3 CAS  CAI  H23
CONECT      CAI    3 CAF  CAU  H24
CONECT      CAU    3 CAW  CAI  OAR
CONECT      OAR    2 CAU  CAT
CONECT      CAT    3 OAR  CAV  CAG
CONECT      CAV    3 NAY  CAT  CAH
CONECT      CAH    3 CAV  CAE  H25
CONECT      CAE    3 CAH  CAD  H26
CONECT      CAD    3 CAE  CAG  H27
CONECT      CAG    3 CAT  CAD  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAJ
CONECT      H23    1 CAF
CONECT      H24    1 CAI
CONECT      H25    1 CAH
CONECT      H26    1 CAE
CONECT      H27    1 CAD
CONECT      H28    1 CAG
END   
HET    E2C             52
HETNAM     E2C 5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-penta
HETNAM   2 E2C n-1-amine
FORMUL      E2C    C21 H27 Cl1 N2 O1

RESIDUE   E2E     62
CONECT      O14    1 C13
CONECT      C26    4 C27  C28  N25 H261
CONECT      C27    4 C26 H271 H273 H272
CONECT      C28    4 C26  O29 H282 H281
CONECT      C30    4 C31  O29 H302 H301
CONECT      C33    3 C34  N32 H331
CONECT      C37    3 C04  N18  N38
CONECT      C39    3 C01  N38 H391
CONECT      C01    3 C39  C02 H011
CONECT      C02    3 C01  C04  F03
CONECT      C04    3 C37  C02  C05
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C05  C07  C16
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C10 CL09
CONECT      C10    3 C08  C12  O11
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 O14  C12  N15
CONECT      C16    3 C06  C12 H161
CONECT      C17    3 C05  N18 H171
CONECT      C19    4 C20  N18 H192 H191
CONECT      C20    3 C19  N21  O36
CONECT      C22    3 C23  C34  N21
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25  N32
CONECT      C31    4 C30  N25 H311 H312
CONECT      C34    3 C33  C22 CL35
CONECT      F03    1 C02
CONECT      N15    3 C13 H151 H152
CONECT      N18    3 C37  C17  C19
CONECT      N21    3 C20  C22 H211
CONECT      N25    3 C26  C24  C31
CONECT      N32    2 C33  C24
CONECT      N38    2 C37  C39
CONECT      O11    2 C10 H111
CONECT      O29    2 C28  C30
CONECT      O36    1 C20
CONECT     CL09    1 C08
CONECT     CL35    1 C34
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H391    1 C39
CONECT     H011    1 C01
CONECT     H071    1 C07
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H211    1 N21
CONECT     H111    1 O11
END   
HET    E2E             62
HETNAM     E2E 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4
HETNAM   2 E2E -yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo
HETNAM   3 E2E [2,3-b]pyridin-3-yl}-2-hydroxybenzamide
FORMUL      E2E    C26 H23 Cl2 F N6 O4

RESIDUE   E2F     44
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C3   O9
CONECT      C10    3 C15  C11  O9
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C10  C14  H5
CONECT      C17    4 C20  C1   H6   H7
CONECT      C20    4 C17  C21  C19  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  N23  H11  H12
CONECT      C1     4 C17  N2   H13  H14
CONECT      N2     3 C1   C11  C3
CONECT      C11    3 C10  N2   C12
CONECT      C3     3 C4   C8   N2
CONECT      C12    3 C13  C11  H15
CONECT      N23    3 C22  C18  H17
CONECT      CL1    1 C13
CONECT      C18    4 N23  C19  H18  H19
CONECT      C14    3 C13  C15  H20
CONECT      C19    4 C20  C18  H21  H22
CONECT      O9     2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C12
CONECT      H17    1 N23
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C19
END   
HET    E2F             44
HETNAM     E2F 2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine
FORMUL      E2F    C19 H21 Cl1 N2 O1

RESIDUE   E2G     44
CONECT      C17    4 C18  N5   H1   H2
CONECT      C1     3 O2   N5   CA
CONECT      C29    4 C28  H3   H4   H5
CONECT      C28    3 C29  O6   N9
CONECT      O6     1 C28
CONECT      N      3 CA   H6   H7
CONECT      C18    3 C17  N8   N6
CONECT      O2     1 C1
CONECT      C19    3 C20  N8   N7
CONECT      C20    4 C19  H9   H10  H11
CONECT      C21    3 C22  C26  N8
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  N9   H16  H17
CONECT      N9     3 C28  C27  H18
CONECT      N8     3 C18  C19  C21
CONECT      N7     2 C19  N6
CONECT      N6     2 C18  N7
CONECT      N5     3 C17  C1   H19
CONECT      CA     4 C1   N    H20  OXT
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C29
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 N9
CONECT      H19    1 N5
CONECT      H20    1 CA
CONECT      OXT    2 CA   H8
CONECT      H8     1 OXT
END   
HET    E2G             44
HETNAM     E2G (2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-
HETNAM   2 E2G 1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide
FORMUL      E2G    C15 H20 N6 O3

RESIDUE   E2H     27
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    3 N06  N07  N08
CONECT      C15    3 C14  S02  S03
CONECT      C17    3 C16  S03  CL1
CONECT      C09    4 C10  C11  C12  N06
CONECT      C11    4 C10  C09  H3   H4
CONECT      C12    4 C09  H5   H6   H7
CONECT      C14    3 C15  C16  N07
CONECT      C16    3 C17  C14  H8
CONECT      N06    3 C13  C09  H9
CONECT      N07    3 C13  C14  H10
CONECT      N08    2 C13  S02
CONECT      O04    1 S02
CONECT      O05    1 S02
CONECT      S02    4 C15  N08  O04  O05
CONECT      S03    2 C15  C17
CONECT      CL1    1 C17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 N06
CONECT      H10    1 N07
END   
HET    E2H             27
HETNAM     E2H 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanyl
HETNAM   2 E2H idene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
FORMUL      E2H    C9 H10 Cl1 N3 O2 S2

RESIDUE   E2I     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   S21
CONECT      C13    4 C3   C15  H13 H13A
CONECT      C15    4 C13  C17  H15 H15A
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C19    4 C17  H19 H19A H19B
CONECT      S21    2 C6   C23
CONECT      C23    4 S21  C25  H23 H23A
CONECT      C25    3 C23  O27  C29
CONECT      O27    1 C25
CONECT      C29    3 C25  C31  C35
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  S42
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34  H35
CONECT      S42    4 C33  O44  O46  N48
CONECT      O44    1 S42
CONECT      O46    1 S42
CONECT      N48    3 S42 HN48 HN4A
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN48    1 N48
CONECT     HN4A    1 N48
END   
HET    E2I             43
HETNAM     E2I 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfo
HETNAM   2 E2I namide
FORMUL      E2I    C16 H19 N3 O3 S2

RESIDUE   E2J     59
CONECT      C10    3 N11  N06  S09
CONECT      N11    2 C10  C02
CONECT      C12    4 C13  C03  H1   H2
CONECT      C13    4 C12  N14  H3   H4
CONECT      C15    4 N14  C16  H5   H6
CONECT      C26    3 C31  C18  C27
CONECT      C28    3 C27  C29  H7
CONECT      C31    3 C26  C30  H8
CONECT      C33    4 C34  C17  H9   H10
CONECT      C34    4 C33  N14  H11  H12
CONECT      C19    3 C18  C20  C24
CONECT      C18    3 C26  C19  C17
CONECT      C21    3 C20  C22  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    3 N11  C01  C03
CONECT      C03    3 C12  C02  C04
CONECT      C04    3 C03  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C10  C04  C07
CONECT      C07    3 N06  C08  H18
CONECT      C08    3 C07  S09  H19
CONECT      S09    2 C10  C08
CONECT      N14    3 C13  C15  C34
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    3 C33  C18  C16
CONECT      C20    3 C19  C21  H23
CONECT      C22    3 C21  C23  F25
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C19  C23  H25
CONECT      F25    1 C22
CONECT      C27    3 C26  C28  H26
CONECT      C29    3 C28  C30  F32
CONECT      C30    3 C31  C29  H27
CONECT      F32    1 C29
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C28
CONECT      H8     1 C31
CONECT      H9     1 C33
CONECT      H10    1 C33
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C21
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C20
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C27
CONECT      H27    1 C30
END   
HET    E2J             59
HETSYN     E2J Ritanserin
HETNAM     E2J 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}
HETNAM   2 E2J ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
FORMUL      E2J    C27 H25 F2 N3 O1 S1

RESIDUE   E2K     46
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   SAT
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAH    4 CAQ  N9   OAI  H2
CONECT      CAJ    4 CAK  CAO  OAI  H3
CONECT      CAK    4 CAJ  NAL  H4   H5
CONECT      CAO    4 CAJ  CAQ  OAP  H6
CONECT      CAQ    4 CAH  CAO  OAR  H7
CONECT      CAU    4 CAV  SAT  H8   H9
CONECT      CAV    4 CAU  CAW  H10  H11
CONECT      CAW    4 CAV  CAX  H12  H13
CONECT      CAX    3 CAW  OAY  OAZ
CONECT      N6     3 C6   H14  H15
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CAH
CONECT      NAL    2 CAK  NAM
CONECT      NAM    2 NAL  NAN
CONECT      NAN    1 NAM
CONECT      OAI    2 CAH  CAJ
CONECT      OAP    2 CAO  H17
CONECT      OAR    2 CAQ  H18
CONECT      OAY    1 CAX
CONECT      OAZ    2 CAX  H19
CONECT      SAT    2 C8   CAU
CONECT      H1     1 C2
CONECT      H2     1 CAH
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 CAU
CONECT      H9     1 CAU
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H17    1 OAP
CONECT      H18    1 OAR
CONECT      H19    1 OAZ
END   
HET    E2K             46
HETNAM     E2K 4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl
HETNAM   2 E2K )-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutan
HETNAM   3 E2K oic acid
FORMUL      E2K    C14 H18 N8 O5 S1

RESIDUE   E2L     47
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C3   O9
CONECT      C10    3 C15  C11  O9
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C10  C14  H5
CONECT      C17    4 C18  C1   H6   H7
CONECT      C20    4 C21  C19  H8   H9
CONECT      C21    4 C20  C22  C18  H10
CONECT      C22    4 C21  N23  H11  H12
CONECT      C24    4 N23  C19  H13  H14
CONECT      C18    4 C17  C21  H15  H16
CONECT      C1     4 C17  N2   H17  H18
CONECT      N2     3 C1   C11  C3
CONECT      N23    3 C22  C24  H20
CONECT      C11    3 C10  N2   C12
CONECT      C3     3 C4   C8   N2
CONECT      C12    3 C13  C11  H21
CONECT      C19    4 C20  C24  H22  H23
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H24
CONECT      O9     2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H20    1 N23
CONECT      H21    1 C12
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C14
END   
HET    E2L             47
HETNAM     E2L 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenox
HETNAM   2 E2L azine
FORMUL      E2L    C20 H23 Cl1 N2 O1

RESIDUE   E2M     71
CONECT      O1     2 C5   C6
CONECT      C1     4 C2   F6   F1   F2
CONECT      C2     3 C1   C3   C28
CONECT      C3     3 C2   S    C18
CONECT      C4     3 C5   S    C17
CONECT      C5     3 O1   C4   C14
CONECT      C6     4 O1   C7   H6   H6A
CONECT      F6     1 C1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      S      2 C3   C4
CONECT      C17    3 C4   C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C5   C15  H14
CONECT      C7     4 C6   C12  C8   H7
CONECT      C12    4 C7   C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    3 C10  O3   O2
CONECT      O3     2 C13  HO3
CONECT      O2     1 C13
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C18    3 C3   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C28  C21
CONECT      C28    3 C2   C20  C29
CONECT      C29    4 C28  F5   F4   F3
CONECT      F5     1 C29
CONECT      F4     1 C29
CONECT      F3     1 C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O5   N
CONECT      O5     1 C23
CONECT      N      3 C23  C27  C24
CONECT      C27    4 N    C26  H27 H27A
CONECT      C26    4 C27  O4   H26 H26A
CONECT      O4     2 C26  C25
CONECT      C25    4 O4   C24  H25 H25A
CONECT      C24    4 N    C25  H24 H24A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    E2M             71
HETNAM     E2M cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-y
HETNAM   2 E2M l]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]meth
HETNAM   3 E2M yl}cyclohexanecarboxylic acid
FORMUL      E2M    C29 H29 F6 N1 O5 S1

RESIDUE   E2N     33
CONECT      C1     4 N1   H1   H2   H3
CONECT      C2     3 C3   O1   N2
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   O2   O3
CONECT      N1     3 C1   C5   N2
CONECT      C5     3 C3   N1   C6
CONECT      C6     4 C5   O4   H4   H5
CONECT      C7     3 C8   C13  O4
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      O1     2 C2   H12
CONECT      N2     2 C2   N1
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  F1   F2   F3
CONECT      O2     2 C4   H10
CONECT      C13    3 C7   C11  H11
CONECT      O3     1 C4
CONECT      O4     2 C6   C7
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H9     1 C10
CONECT      H10    1 O2
CONECT      H11    1 C13
CONECT      H12    1 O1
END   
HET    E2N             33
HETNAM     E2N 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]meth
HETNAM   2 E2N yl]pyrazole-4-carboxylic acid
FORMUL      E2N    C13 H11 F3 N2 O4

RESIDUE   E2O     46
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   H2
CONECT      C7     3 C8   N6   H3
CONECT      C8     3 C7   C3   O9
CONECT      C10    3 C15  C11  O9
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C10  C14  H4
CONECT      C17    4 C18  C1   H5   H6
CONECT      C20    4 C21  C19  H7   H8
CONECT      C21    4 C20  C22  C18  H9
CONECT      C22    4 C21  N23  H10  H11
CONECT      C24    4 N23  C19  H12  H13
CONECT      C18    4 C17  C21  H14  H15
CONECT      C1     4 C17  N2   H16  H17
CONECT      N2     3 C1   C11  C3
CONECT      N23    3 C22  C24  H19
CONECT      C11    3 C10  N2   C12
CONECT      C3     3 C4   C8   N2
CONECT      C12    3 C13  C11  H20
CONECT      C19    4 C20  C24  H21  H22
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H23
CONECT      N6     2 C5   C7
CONECT      O9     2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H19    1 N23
CONECT      H20    1 C12
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C14
END   
HET    E2O             46
HETNAM     E2O 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[
HETNAM   2 E2O 3,4-b][1,4]benzoxazine
FORMUL      E2O    C19 H22 Cl1 N3 O1

RESIDUE   E2P     54
CONECT      C1     4 C2   H13  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  H78  H79
CONECT      C12    3 C11  O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C9   C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O21  O20
CONECT      O21    1 C20
CONECT      O20    2 C20  HXT
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H78    1 C11
CONECT      H79    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HXT    1 O20
END   
HET    E2P             54
HETNAM     E2P PROSTAGLANDIN B2
FORMUL      E2P    C20 H30 O4

RESIDUE   E2Q     31
CONECT      C01    3 C02  C10 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  N23
CONECT      C05    3 C04  C06  N18
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  N15
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C08  C10  S11
CONECT      C10    3 C01  C09 H101
CONECT      C19    3 C21  N18  O20
CONECT      C21    3 C19  N23  O22
CONECT      N14    3 S11 H141 H142
CONECT      N15    3 C07  O16  O17
CONECT      N18    3 C05  C19 H181
CONECT      N23    3 C04  C21 H231
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O16    1 N15
CONECT      O17    1 N15
CONECT      O20    1 C19
CONECT      O22    1 C21
CONECT      S11    4 C09  N14  O12  O13
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H101    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H181    1 N18
CONECT     H231    1 N23
END   
HET    E2Q             31
HETNAM     E2Q 6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quino
HETNAM   2 E2Q xaline-7-sulfonamide
FORMUL      E2Q    C12 H8 N4 O6 S1

RESIDUE   E2R     44
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C3   O9
CONECT      C10    3 C15  C11  O9
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C10  C14  H5
CONECT      C17    4 C22  C18  H6   H7
CONECT      C20    4 C21  C19  H8   H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C17  C21  N23  H12
CONECT      C1     4 N2   C19  H13  H14
CONECT      N2     3 C1   C11  C3
CONECT      C19    4 C20  C1   C18  H15
CONECT      C11    3 C10  N2   C12
CONECT      C3     3 C4   C8   N2
CONECT      C12    3 C13  C11  H16
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H17
CONECT      N23    3 C22  H18  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      O9     2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C19
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 N23
CONECT      H20    1 N23
CONECT      H21    1 C18
CONECT      H22    1 C18
END   
HET    E2R             44
HETNAM     E2R 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-ami
HETNAM   2 E2R ne
FORMUL      E2R    C19 H21 Cl1 N2 O1

RESIDUE   E2T     58
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAB    4 CAV  H4   H5   H6
CONECT      CAC    4 CBB  H7   H8   H9
CONECT      CAD    4 NBH  H10  H11  H12
CONECT      CAH    3 CAI  CAJ  H13
CONECT      CAI    3 CAH  OAT  H14
CONECT      CAJ    3 CAH  CBD  H15
CONECT      CAK    3 CAL  CAY  H16
CONECT      CAL    3 CAK  CBC  H17
CONECT      CAM    3 CAX  CAZ  H18
CONECT      CAN    3 CAX  CBA  H19
CONECT      CAO    3 CAZ  CBA  H20
CONECT      CAP    3 CAY  CBE  H21
CONECT      CAQ    4 CAA  OAS  H22  H23
CONECT      CAV    3 CAB  CAY  OAE
CONECT      CAW    3 CBD  NAR  OAF
CONECT      CAX    3 CAM  CAN  NAR
CONECT      CAY    3 CAK  CAP  CAV
CONECT      CAZ    3 CAM  CAO  CBE
CONECT      CBA    3 CAN  CAO  CBF
CONECT      CBB    3 CAC  CBF  OAU
CONECT      CBC    3 CAL  CBE  OAS
CONECT      CBD    3 CAJ  CAW  OAT
CONECT      CBE    3 CAP  CAZ  CBC
CONECT      CBF    3 CBA  CBB  CBG
CONECT      CBG    3 CBF  NBH  OAG
CONECT      NAR    3 CAW  CAX  H24
CONECT      NBH    3 CAD  CBG  OAU
CONECT      OAE    1 CAV
CONECT      OAF    1 CAW
CONECT      OAG    1 CBG
CONECT      OAS    2 CAQ  CBC
CONECT      OAT    2 CAI  CBD
CONECT      OAU    2 CBB  NBH
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 NAR
END   
HET    E2T             58
HETNAM     E2T ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-
HETNAM   2 E2T 5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamid
HETNAM   3 E2T e
FORMUL      E2T    C26 H24 N2 O6

RESIDUE   E2U     51
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   H2
CONECT      C7     3 C8   N6   H3
CONECT      C8     3 C7   C3   O9
CONECT      C10    3 C15  C11  O9
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C10  C14  H4
CONECT      C17    4 C20  C1   H5   H6
CONECT      C20    4 C17  C21  C19  H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  N23  H10  H11
CONECT      C24    4 N23  C25  H12  H13
CONECT      C1     4 C17  N2   H14  H15
CONECT      N2     3 C1   C11  C3
CONECT      C11    3 C10  N2   C12
CONECT      C3     3 C4   C8   N2
CONECT      C12    3 C13  C11  H16
CONECT      N23    3 C22  C24  C18
CONECT      CL1    1 C13
CONECT      C18    4 N23  C19  H18  H19
CONECT      C14    3 C13  C15  H20
CONECT      N6     2 C5   C7
CONECT      C19    4 C20  C18  H21  H22
CONECT      C25    4 C24  N26  H23  H24
CONECT      N26    3 C25  H26  H27
CONECT      O9     2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C14
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H26    1 N26
CONECT      H27    1 N26
END   
HET    E2U             51
HETNAM     E2U 2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)e
HETNAM   2 E2U thyl]piperidin-1-yl]ethanamine
FORMUL      E2U    C20 H25 Cl1 N4 O1

RESIDUE   E2V    116
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    3 C18  O20  O42
CONECT      C22    4 O23  C21  C41  H19
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  C26  H20  H21
CONECT      C01    4 C02  H22  H23  H24
CONECT      C02    4 C01  C03  H25  H26
CONECT      C03    4 C02  C04  H27  H28
CONECT      C04    4 C03  C05  H29  H30
CONECT      C05    4 C04  C06  H31  H32
CONECT      C06    4 C05  C07  H33  H34
CONECT      C07    4 C06  C08  H35  H36
CONECT      C08    4 C07  C09  H37  H38
CONECT      C09    4 C10  C08  H39  H40
CONECT      C21    4 C22  O20  H41  H42
CONECT      C24    3 O23  C25  O40
CONECT      C26    4 C25  C27  H43  H44
CONECT      C27    4 C26  C28  H45  H46
CONECT      C28    4 C27  C29  H47  H48
CONECT      C29    4 C28  C30  H49  H50
CONECT      C30    4 C29  C31  H51  H52
CONECT      C31    4 C30  C32  H53  H54
CONECT      C32    4 C31  C33  H55  H56
CONECT      C33    4 C32  C34  H57  H58
CONECT      C34    4 C33  C35  H59  H60
CONECT      C35    4 C34  C36  H61  H62
CONECT      C36    4 C35  C37  H63  H64
CONECT      C37    4 C36  C38  H65  H66
CONECT      C38    4 C37  C39  H67  H68
CONECT      C39    4 C38  H69  H70  H71
CONECT      C41    4 C22  H72  H73  H74
CONECT      O20    2 C19  C21
CONECT      O40    1 C24
CONECT      O42    1 C19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C22
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C01
CONECT      H23    1 C01
CONECT      H24    1 C01
CONECT      H25    1 C02
CONECT      H26    1 C02
CONECT      H27    1 C03
CONECT      H28    1 C03
CONECT      H29    1 C04
CONECT      H30    1 C04
CONECT      H31    1 C05
CONECT      H32    1 C05
CONECT      H33    1 C06
CONECT      H34    1 C06
CONECT      H35    1 C07
CONECT      H36    1 C07
CONECT      H37    1 C08
CONECT      H38    1 C08
CONECT      H39    1 C09
CONECT      H40    1 C09
CONECT      H41    1 C21
CONECT      H42    1 C21
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C27
CONECT      H46    1 C27
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C30
CONECT      H52    1 C30
CONECT      H53    1 C31
CONECT      H54    1 C31
CONECT      H55    1 C32
CONECT      H56    1 C32
CONECT      H57    1 C33
CONECT      H58    1 C33
CONECT      H59    1 C34
CONECT      H60    1 C34
CONECT      H61    1 C35
CONECT      H62    1 C35
CONECT      H63    1 C36
CONECT      H64    1 C36
CONECT      H65    1 C37
CONECT      H66    1 C37
CONECT      H67    1 C38
CONECT      H68    1 C38
CONECT      H69    1 C39
CONECT      H70    1 C39
CONECT      H71    1 C39
CONECT      H72    1 C41
CONECT      H73    1 C41
CONECT      H74    1 C41
END   
HET    E2V            116
HETNAM     E2V (2R)-2-(hexadecanoyloxy)propyl nonadecanoate
FORMUL      E2V    C38 H74 O4

RESIDUE   E2W     57
CONECT      C1     3 C2   C6   H1
CONECT      C10    4 C23  N25  H2   H3
CONECT      C11    4 C12  C8   H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C9   H10  H11
CONECT      C15    4 C16  N11  H12  H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      C17    4 C16  C18  H16  H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    3 C18  C20  N24
CONECT      C2     3 C1   C3   CL2
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O26
CONECT      C23    3 C10  C22  N24
CONECT      C3     3 C2   C4   H22
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H23
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C14  C8   N10
CONECT      N10    2 C5   C9
CONECT      N11    3 C15  C7   H24
CONECT      N24    2 C19  C23
CONECT      N25    3 C10  O25  H25
CONECT      O25    2 N25  H26
CONECT      O26    2 C22  H27
CONECT      CL2    1 C2
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C3
CONECT      H23    1 C6
CONECT      H24    1 N11
CONECT      H25    1 N25
CONECT      H26    1 O25
CONECT      H27    1 O26
END   
HET    E2W             57
HETNAM     E2W 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino
HETNAM   2 E2W ]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
FORMUL      E2W    C23 H27 Cl1 N4 O2

RESIDUE   E2X     48
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   H2
CONECT      C7     3 C8   N6   H3
CONECT      C8     3 C7   C3   O9
CONECT      C10    3 C15  C11  O9
CONECT      C13    3 C12  CL1  C14
CONECT      C15    3 C10  C14  H4
CONECT      C17    4 C18  C1   H5   H6
CONECT      C20    4 C21  C19  H7   H8
CONECT      C21    4 C20  C22  C18  H9
CONECT      C22    4 C21  N23  H10  H11
CONECT      C24    4 N23  C19  H12  H13
CONECT      C18    4 C17  C21  H14  H15
CONECT      C1     4 C17  N2   H16  H17
CONECT      N2     3 C1   C11  C3
CONECT      N23    3 C22  C24  H18
CONECT      C11    3 C10  N2   C12
CONECT      C3     3 C4   C8   N2
CONECT      C12    3 C13  C11  H20
CONECT      C19    4 C20  C24  H21  H22
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  N25
CONECT      N6     2 C5   C7
CONECT      N25    3 C14  H23  H24
CONECT      O9     2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 N23
CONECT      H20    1 C12
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 N25
CONECT      H24    1 N25
END   
HET    E2X             48
HETNAM     E2X 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[
HETNAM   2 E2X 3,4-b][1,4]benzoxazin-8-amine
FORMUL      E2X    C19 H23 Cl1 N4 O1

RESIDUE   E2Z     41
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  N03  H02
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 N01  C04  H05
CONECT      C1'    3 C2'  C21  C6'
CONECT      N11    2 C12  C16
CONECT      C12    3 N03  N11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20 HN19
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C1'  C20  H21 H21A
CONECT      C3'    3 C2'  C4'  F7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      F7'    1 C3'
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    E2Z             41
HETSYN     E2Z 2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophene
HETSYN   2 E2Z thyl)ethan-1-amine
HETNAM     E2Z 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-
HETNAM   2 E2Z 4-yl]ethyl}ethanamine
FORMUL      E2Z    C17 H18 F1 N5

RESIDUE   E30     19
CONECT      N11    3 C12  H11  H2
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  N19  N22
CONECT      N19    3 C18  N20  H19
CONECT      N20    2 N19  N21
CONECT      N21    2 N20  N22
CONECT      N22    2 C18  N21
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 N19
CONECT      H2     1 N11
END   
HET    E30             19
HETNAM     E30 4-(1H-tetrazol-5-yl)aniline
FORMUL      E30    C7 H7 N5

RESIDUE   E31     46
CONECT      C      4 C1   H1   H2   H3
CONECT      N      2 C2   C3
CONECT      O      1 C12
CONECT      C12    3 O    N4   C11
CONECT      N4     3 C12  H4   H5
CONECT      C11    4 C12  C8   H6   H7
CONECT      C8     3 C11  C9   C7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C5   H9
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C10  C6   C19
CONECT      C19    4 C5   C4   H12  H13
CONECT      C4     3 C19  C20  N1
CONECT      C20    3 C4   C2   H14
CONECT      C2     3 N    C20  C1
CONECT      C1     4 C    C2   H15  H16
CONECT      N1     2 C4   C3
CONECT      C3     3 N    N1   C13
CONECT      C13    3 C3   C18  C14
CONECT      C18    3 C13  C17  H17
CONECT      C17    3 C18  CL   C16
CONECT      CL     1 C17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C17  C15  H20
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C18
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
END   
HET    E31             46
HETNAM     E31 2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}
HETNAM   2 E31 phenyl)acetamide
FORMUL      E31    C21 H20 Cl1 N3 O1

RESIDUE   E32     42
CONECT      F25    1 C24
CONECT      C24    3 F25  C23  C8
CONECT      C23    3 C24  C22  H1
CONECT      C8     3 C24  N6   C9
CONECT      N6     3 C8   C5   C7
CONECT      C5     4 N6   C4   H2   H3
CONECT      C7     4 N6   C2   H4   H5
CONECT      C2     4 C7   N1   C4   H6
CONECT      N1     3 C2   H7   H8
CONECT      C4     4 C5   C2   H10  H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   N11  C22
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C14  C13  H13
CONECT      C14    4 C12  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C15    3 N11  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  N21  N18
CONECT      N21    3 C17  C22  C20
CONECT      C22    3 C23  C10  N21
CONECT      C20    3 N21  C19  H18
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  H19
CONECT      H1     1 C23
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C2
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C20
CONECT      H19    1 C19
END   
HET    E32             42
HETNAM     E32 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-flu
HETNAM   2 E32 oranyl-imidazo[1,2-a]quinoxalin-4-one
FORMUL      E32    C17 H18 F1 N5 O1

RESIDUE   E33     53
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   S1   H4   H5
CONECT      C3     4 C4   N1   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C14  C7   H12
CONECT      C12    4 C13  C11  H13  H14
CONECT      C13    4 C12  N2   H15  H16
CONECT      C14    4 C6   N2   H17  H18
CONECT      C15    3 C16  C11  H19
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H20
CONECT      S1     4 C2   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 C3   S1   C7
CONECT      C7     4 C6   N1   C8   H21
CONECT      C8     4 C7   C9   H22  H23
CONECT      C9     4 C8   C10  N2   H24
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C12  C15  C10
CONECT      N2     3 C13  C14  C9
CONECT      C18    3 C17  C10  H26
CONECT      O3     2 C16  C19
CONECT      C19    4 O3   H27  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C9
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
END   
HET    E33             53
HETNAM     E33 (8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-me
HETNAM   2 E33 thoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroiso
HETNAM   3 E33 quinolino[2,1-g][1,6]naphthyridine
FORMUL      E33    C19 H28 N2 O3 S1

RESIDUE   E34     25
CONECT      O8     1 C4
CONECT      C4     3 O8   O7   C1
CONECT      O7     2 C4   C11
CONECT      C11    4 O7   C13  H1   H2
CONECT      C13    4 C11  H3   H4   H5
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C1   C6   H6
CONECT      C6     3 C3   C9   H7
CONECT      C9     3 C6   N12  C5
CONECT      N12    3 C9   H8   H9
CONECT      C5     3 C9   N10  C2
CONECT      N10    3 C5   H10  H11
CONECT      C2     3 C1   C5   H12
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 N12
CONECT      H9     1 N12
CONECT      H10    1 N10
CONECT      H11    1 N10
CONECT      H12    1 C2
END   
HET    E34             25
HETNAM     E34 ethyl 3,4-diaminobenzoate
FORMUL      E34    C9 H12 N2 O2

RESIDUE   E35     23
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C13
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H7
CONECT      C10    3 C08  C11  H8
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H9
CONECT      C13    3 C06  C11  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 O09
CONECT      H8     1 C10
CONECT      H9     1 O12
CONECT      H10    1 C13
END   
HET    E35             23
HETNAM     E35 ethyl 3,5-dihydroxybenzoate
FORMUL      E35    C9 H10 O4

RESIDUE   E36     42
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C6   C13
CONECT      C6     3 O1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  S14
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 C8   N11  C13
CONECT      C13    3 C5   C12  H13
CONECT      S14    2 C10  C15
CONECT      C15    4 S14  C16  H15 H15A
CONECT      C16    3 C15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S24
CONECT      C21    3 C20  C22 CL26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    4 C20  O25  O27  N28
CONECT      O25    1 S24
CONECT     CL26    1 C21
CONECT      O27    1 S24
CONECT      N28    3 S24 HN28 HN2A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
END   
HET    E36             42
HETNAM     E36 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimid
HETNAM   2 E36 azol-2-ylsulfanyl)acetyl]benzenesulfonamide
FORMUL      E36    C17 H14 Cl1 N3 O5 S2

RESIDUE   E37     49
CONECT      O1     1 C6
CONECT      C6     3 O1   N1   C7
CONECT      N1     3 C6   H1   H2
CONECT      C7     4 C6   C8   N2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    3 C9   O4E  O4
CONECT      O4E    2 C10  H8
CONECT      O4     1 C10
CONECT      N2     3 C7   C11  H9
CONECT      C11    3 N2   O2   C27
CONECT      O2     1 C11
CONECT      C27    3 C11  C28  C14
CONECT      C28    3 C27  C15  H10
CONECT      C15    3 C28  C16  H11
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C14  H12
CONECT      C14    3 C27  C17  H13
CONECT      C18    3 C16  C19  S7
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C29  C21
CONECT      C29    3 C20  S7   H15
CONECT      S7     2 C18  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  H20
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 O4E
CONECT      H9     1 N2
CONECT      H10    1 C28
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C14
CONECT      H14    1 C19
CONECT      H15    1 C29
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
END   
HET    E37             49
HETNAM     E37 N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutami
HETNAM   2 E37 ne
FORMUL      E37    C22 H20 N2 O4 S1

RESIDUE   E38     36
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   S10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9  BR14
CONECT      C9     3 C4   C8   H9
CONECT      S10    2 C2   C11
CONECT      C11    4 S10  C12  H11 H11A
CONECT      C12    3 C11  O13  C15
CONECT      O13    1 C12
CONECT     BR14    1 C8
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  S21
CONECT      C18    3 C17  C19 CL23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      S21    4 C17  O22  O24  N25
CONECT      O22    1 S21
CONECT     CL23    1 C18
CONECT      O24    1 S21
CONECT      N25    3 S21 HN25 HN2A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      HN1    1 N1
END   
HET    E38             36
HETNAM     E38 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-ch
HETNAM   2 E38 lorobenzenesulfonamide
FORMUL      E38    C15 H11 Br1 Cl1 N3 O3 S2

RESIDUE   E39     34
CONECT      C4     4 C2   H1   H2   H3
CONECT      C3     4 C2   H4   H5   H6
CONECT      C2     4 C4   C3   N1   H7
CONECT      C1     3 C14  C9   H8
CONECT      C10    3 C12  C6   C9
CONECT      C11    3 N2   N3   H9
CONECT      C12    3 C10  C13  N1
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C1   C13  H11
CONECT      C5     4 C6   C7   N1   H12
CONECT      C6     4 C10  C5   H13  H14
CONECT      C7     3 C5   C8   N2
CONECT      C8     3 C7   N3   H15
CONECT      C9     3 C1   C10  F1
CONECT      F1     1 C9
CONECT      N1     3 C2   C12  C5
CONECT      N2     3 C11  C7   H16
CONECT      N3     2 C11  C8
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H16    1 N2
END   
HET    E39             34
HETNAM     E39 (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-
HETNAM   2 E39 yl-2,3-dihydroindole
FORMUL      E39    C14 H16 F1 N3

RESIDUE   E3A     45
CONECT      N3     3 C13  C14  C15
CONECT      C4     3 C3   C5   H1
CONECT      N2     2 C9   N1
CONECT      C7     3 C8   N1   H2
CONECT      C6     3 C1   C5   N1
CONECT      C9     3 N2   C8   C10
CONECT      C13    4 N3   C12  H3   H4
CONECT      C8     3 C7   C9   H5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C2   F1
CONECT      C5     3 C4   C6   H8
CONECT      N1     3 N2   C7   C6
CONECT      C10    4 C9   C11  C12  H9
CONECT      C11    4 C10  C12  C14  H10
CONECT      C12    4 C13  C10  C11  H11
CONECT      C14    4 N3   C11  H12  H13
CONECT      C15    3 N3   O1   O2
CONECT      O1     1 C15
CONECT      F1     1 C3
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C5
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      O2     2 C15  N4
CONECT      N4     3 O2   C17  C20
CONECT      C17    3 N4   C18  O4
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    3 N4   C19  O3
CONECT      O4     1 C17
CONECT      O3     1 C20
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    E3A             45
HETNAM     E3A 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3
HETNAM   2 E3A -azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5
HETNAM   3 E3A -dione
FORMUL      E3A    C19 H17 F1 N4 O4

RESIDUE   E3B     49
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAB    4 CAS  H4   H5   H6
CONECT      CAF    3 CAG  CAI  H7
CONECT      CAG    3 CAF  CAU  H8
CONECT      CAH    3 CAJ  CAT  H9
CONECT      CAI    3 CAF  CAV  H10
CONECT      CAJ    3 CAH  CAW  H11
CONECT      CAK    3 CAU  CAV  H12
CONECT      CAL    3 CAT  CAX  H13
CONECT      CAM    4 CAA  OAR  H14  H15
CONECT      CAN    4 CAO  CAP  H16  H17
CONECT      CAO    4 CAN  NAY  H18  H19
CONECT      CAP    4 CAN  CAZ  H20  H21
CONECT      CAQ    4 CAZ  NAY  H22  H23
CONECT      CAS    3 CAB  CAT  OAC
CONECT      CAT    3 CAH  CAL  CAS
CONECT      CAU    3 CAG  CAK  CAX
CONECT      CAV    3 CAI  CAK  NAY
CONECT      CAW    3 CAJ  CAX  OAR
CONECT      CAX    3 CAL  CAU  CAW
CONECT      CAZ    4 CAP  CAQ  FAD  FAE
CONECT      FAD    1 CAZ
CONECT      FAE    1 CAZ
CONECT      NAY    3 CAO  CAQ  CAV
CONECT      OAC    1 CAS
CONECT      OAR    2 CAM  CAW
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
END   
HET    E3B             49
HETNAM     E3B 1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-eth
HETNAM   2 E3B oxy-phenyl]ethanone
FORMUL      E3B    C21 H23 F2 N1 O2

RESIDUE   E3C     43
CONECT      C1'    4 C2'  N1   O4'  H1
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3'  O2'  H2
CONECT      C3'    4 C2'  C4'  O3'  H3
CONECT      C4     4 C5   N3   N4   H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5     3 C4   C6   H6
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      C6     3 C5   N1   H9
CONECT      N1     3 C1'  C2   C6
CONECT      N3     3 C2   C4   C31
CONECT      N4     3 C4   H10  H11
CONECT      O2     1 C2
CONECT      O2'    2 C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C31    4 N3   C32  H17  H18
CONECT      C32    4 C31  H19  H20  H21
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4
CONECT      H5     1 C4'
CONECT      H6     1 C5
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C6
CONECT      H10    1 N4
CONECT      H11    1 N4
CONECT      H13    1 O2'
CONECT      H14    1 O3'
xxCONECT      H16    1 OP2
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      OP3    2 P    H12
xxCONECT      H12    1 OP3
END   
HET    E3C             43
HETNAM     E3C 3-ethyl, cytidine-5'-monophosphate
FORMUL      E3C    C11 H20 N3 O8 P1

RESIDUE   E3D     24
CONECT      C1     3 N1   N2   RU1
CONECT      C2     4 N2   H1   H2   H3
CONECT      C3     4 N1   H4   H5   H6
CONECT      C4     3 C5   C9   N1
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C4   C8   H10
CONECT      N1     3 C1   C3   C4
CONECT      N2     3 C1   C2   C5
CONECT      CL1    1 RU1
CONECT      CL2    1 RU1
CONECT      RU1    3 C1   CL1  CL2
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
END   
HET    E3D             24
HETSYN     E3D dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium
HETSYN   2 E3D (II)
HETNAM     E3D dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthen
HETNAM   2 E3D ium
FORMUL      E3D    C9 H10 Cl2 N2 Ru1 1+

RESIDUE   E3E     37
CONECT      O      1 C14
CONECT      C14    3 O    C15  N1
CONECT      C15    3 C14  N3   N2
CONECT      N3     3 C15  C17  C2
CONECT      C17    3 N3   C16  H1
CONECT      C16    3 C17  N2   H2
CONECT      N2     2 C15  C16
CONECT      C2     3 N3   C1   C3
CONECT      C1     3 C2   C    H3
CONECT      N1     3 C14  C11  C3
CONECT      C11    4 N1   C13  C12  H4
CONECT      C13    4 C11  C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C3     3 C2   N1   C4
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C    C6
CONECT      C      3 C1   C5   F
CONECT      F      1 C
CONECT      C6     3 C5   C10  C7
CONECT      C10    3 C6   C9   H10
CONECT      C9     3 C10  N    H11
CONECT      N      2 C9   C8
CONECT      C8     3 N    C7   H12
CONECT      C7     3 C6   C8   H13
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C1
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C4
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C7
END   
HET    E3E             37
HETNAM     E3E 5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]
HETNAM   2 E3E quinoxalin-4-one
FORMUL      E3E    C18 H13 F1 N4 O1

RESIDUE   E3F     53
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C7   C8   C13
CONECT      O1     1 S1
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C11  C14  S1
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   C9
CONECT      O3     2 C5   C18
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 O3   C4   C6
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 N1   C2   C10  H5
CONECT      C8     4 N1   C9   H6   H7
CONECT      C9     4 C3   C8   H8   H9
CONECT      C10    4 C7   C11  H10  H11
CONECT      C11    4 N2   C10  C12  H12
CONECT      C12    4 C11  C13  C16  H13
CONECT      C13    4 N1   C12  H14  H15
CONECT      C14    4 N2   C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C12  C15  H20  H21
CONECT      C17    4 C19  S1   H22  H23
CONECT      C18    4 O3   H24  H25  H26
CONECT      C19    4 C17  H27  H28  H29
CONECT      S1     4 O1   N2   O2   C17
CONECT      H1     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
END   
HET    E3F             53
HETNAM     E3F (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-me
HETNAM   2 E3F thoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroiso
HETNAM   3 E3F quinolino[2,1-g][1,6]naphthyridine
FORMUL      E3F    C19 H28 N2 O3 S1

RESIDUE   E3G     62
CONECT      C1'    4 C2'  O7'  O20  H1'
CONECT      C2'    4 C1'  C3'  O8'  H2'
CONECT      C3'    4 C2'  C4'  O9'  H3'
CONECT      C4'    4 C3'  C5'  O10  H4'
CONECT      C5'    4 C4'  C6'  O7'  H5'
CONECT      C6'    3 C5'  O11  O12
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O19
CONECT      C18    4 C13 H181 H182 H183
CONECT      O8'    2 C2'  HO8
CONECT      O9'    2 C3'  HO9
CONECT      O10    2 C4'  HO1
CONECT      O11    1 C6'
CONECT      O12    2 C6'  HO2
CONECT      O7'    2 C1'  C5'
CONECT      O20    2 C1'  C3
CONECT      O19    1 C17
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8'
CONECT      HO9    1 O9'
CONECT      HO1    1 O10
CONECT      HO2    1 O12
END   
HET    E3G             62
HETNAM     E3G ESTRONE BETA-D-GLUCURONIDE
FORMUL      E3G    C24 H30 O8

RESIDUE   E3H     61
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAB    4 CAR  H4   H5   H6
CONECT      CAC    4 CAW  H7   H8   H9
CONECT      CAD    4 CBC  H10  H11  H12
CONECT      CAH    3 CAI  CAJ  H13
CONECT      CAI    3 CAH  OAU  H14
CONECT      CAJ    3 CAH  CBE  H15
CONECT      CAK    3 CAL  CAZ  H16
CONECT      CAL    3 CAK  CBD  H17
CONECT      CAM    3 CAY  CBA  H18
CONECT      CAN    3 CAY  CBB  H19
CONECT      CAO    3 CBA  CBB  H20
CONECT      CAP    3 CAZ  CBF  H21
CONECT      CAQ    4 CAA  OAT  H22  H23
CONECT      CAR    4 CAB  NBI  H24  H25
CONECT      CAW    3 CAC  CAZ  OAE
CONECT      CAX    3 CBE  NAS  OAF
CONECT      CAY    3 CAM  CAN  NAS
CONECT      CAZ    3 CAK  CAP  CAW
CONECT      CBA    3 CAM  CAO  CBF
CONECT      CBB    3 CAN  CAO  CBG
CONECT      CBC    3 CAD  CBG  OAV
CONECT      CBD    3 CAL  CBF  OAT
CONECT      CBE    3 CAJ  CAX  OAU
CONECT      CBF    3 CAP  CBA  CBD
CONECT      CBG    3 CBB  CBC  CBH
CONECT      CBH    3 CBG  NBI  OAG
CONECT      NAS    3 CAX  CAY  H26
CONECT      NBI    3 CAR  CBH  OAV
CONECT      OAE    1 CAW
CONECT      OAF    1 CAX
CONECT      OAG    1 CBH
CONECT      OAT    2 CAQ  CBD
CONECT      OAU    2 CAI  CBE
CONECT      OAV    2 CBC  NBI
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAH
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 NAS
END   
HET    E3H             61
HETNAM     E3H ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methy
HETNAM   2 E3H l-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carbox
HETNAM   3 E3H amide
FORMUL      E3H    C27 H26 N2 O6

RESIDUE   E3I     77
CONECT      C02    4 N01 H022 H021 H023
CONECT      C03    3 C05  N01  O04
CONECT      C05    3 C03  C06  C42
CONECT      C06    3 C05  C07  C18
CONECT      C07    3 C06  C08  C17
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C11 CL10
CONECT      C11    3 C09  C13  O12
CONECT      C13    3 C11  C14  C17
CONECT      C14    3 C13  N16  O15
CONECT      C17    3 C07  C13 H171
CONECT      C18    3 C06  N19 H181
CONECT      C20    4 C21  N19 H202 H201
CONECT      C21    3 C20  N22  O41
CONECT      C23    3 C24  C39  N22
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  N26  N37
CONECT      C27    4 C28  C29  N26 H271
CONECT      C28    4 C27 H283 H282 H281
CONECT      C29    4 C27  N30 H292 H291
CONECT      C31    4 C32  C34  N30 H311
CONECT      C32    4 C31  O33 H321 H322
CONECT      C34    4 C31  O33 H341 H342
CONECT      C35    4 C36  N30 H352 H351
CONECT      C36    4 C35  N26 H361 H362
CONECT      C38    3 C39  N37 H381
CONECT      C39    3 C23  C38 CL40
CONECT      C42    3 C05  N19  N43
CONECT      C44    3 C45  N01  N43
CONECT      C45    4 C44  F46  F47  F48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      F48    1 C45
CONECT      N01    3 C02  C03  C44
CONECT      N16    3 C14 H162 H161
CONECT      N19    3 C18  C20  C42
CONECT      N22    3 C21  C23 H221
CONECT      N26    3 C25  C27  C36
CONECT      N30    3 C29  C31  C35
CONECT      N37    2 C25  C38
CONECT      N43    2 C42  C44
CONECT      O04    1 C03
CONECT      O12    2 C11 H121
CONECT      O15    1 C14
CONECT      O33    2 C32  C34
CONECT      O41    1 C21
CONECT     CL10    1 C09
CONECT     CL40    1 C39
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H023    1 C02
CONECT     H081    1 C08
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H271    1 C27
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H162    1 N16
CONECT     H161    1 N16
CONECT     H221    1 N22
CONECT     H121    1 O12
END   
HET    E3I             77
HETNAM     E3I 3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-
HETNAM   2 E3I 3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-m
HETNAM   3 E3I ethyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[
HETNAM   4 E3I 2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
FORMUL      E3I    C30 H29 Cl2 F3 N8 O5

RESIDUE   E3J     36
CONECT      C10    4 C11  O09  H1   H2
CONECT      C13    3 C14  C12  H3
CONECT      C15    3 C14  C16  H4
CONECT      C02    3 C12  N03  O01
CONECT      C04    4 C05  N03  H5   H6
CONECT      C05    4 C04  N06  H7   H8
CONECT      C07    4 C08  N06  H9   H10
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  C17  H12
CONECT      C08    4 C07  O09  H13  H14
CONECT      C11    4 C10  N06  H15  H16
CONECT      C12    3 C13  C02  C17
CONECT      C17    3 C16  C12  S18
CONECT      N03    3 C02  C04  H17
CONECT      N06    3 C05  C07  C11
CONECT      O01    1 C02
CONECT      O09    2 C10  C08
CONECT      S18    2 C17  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 N03
CONECT      H19    1 S18
END   
HET    E3J             36
HETNAM     E3J ~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
FORMUL      E3J    C13 H18 N2 O2 S

RESIDUE   E3K     49
CONECT      C2     3 N2   N3   H1
CONECT      C3     3 C4   N3   N6
CONECT      C4     3 C3   C1   N4
CONECT      C5     3 N4   N6   S1
CONECT      C6     4 C7   S1   H2   H3
CONECT      C7     3 C6   N5   O1
CONECT      N8     2 N9   N7
CONECT      N9     2 N8   H4
CONECT      C10    4 C14  N6   O2   H5
CONECT      C11    4 C12  C13  O2   H6
CONECT      C12    4 C11  N7   H7   H8
CONECT      C14    4 C10  C13  O4   H9
CONECT      C1     3 C4   N1   N2
CONECT      C13    4 C11  C14  O3   H10
CONECT      C8     4 C9   N5   H11  H12
CONECT      C9     4 C8   S2   H13  H14
CONECT      N1     3 C1   H15  H16
CONECT      N2     2 C2   C1
CONECT      N3     2 C2   C3
CONECT      N4     2 C4   C5
CONECT      N5     3 C7   C8   H17
CONECT      N6     3 C3   C5   C10
CONECT      N7     2 N8   C12
CONECT      O1     1 C7
CONECT      O2     2 C10  C11
CONECT      O3     2 C13  H18
CONECT      O4     2 C14  H19
CONECT      S1     2 C5   C6
CONECT      S2     2 C9   H20
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H17    1 N5
CONECT      H18    1 O3
CONECT      H19    1 O4
CONECT      H20    1 S2
END   
HET    E3K             49
HETNAM     E3K azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[
HETNAM   2 E3K 2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-
HETNAM   3 E3K purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]az
HETNAM   4 E3K anium
FORMUL      E3K    C14 H20 N9 O4 S2 1+

RESIDUE   E3M     41
CONECT      C1     4 C2   O5   S1   H1
CONECT      C8     4 C7   O8   H18  H19
CONECT      C2     4 C1   C3   H3   H2
CONECT      C3     4 C2   C4   N3   H4
CONECT      C4     4 C3   C5   N4   H8
CONECT      C9     3 C10  N4   O9
CONECT      C10    4 C9   H12  H10  H11
CONECT      C5     4 C4   C6   O5   H13
CONECT      C6     4 C5   C7   O6   H14
CONECT      C7     4 C8   C6   O7   H16
CONECT      N3     3 C3   H5   H6
CONECT      N4     3 C4   C9   H9
CONECT      OS3    2 S1   H21
CONECT      O9     1 C9
CONECT      O6     2 C6   H15
CONECT      O7     2 C7   H17
CONECT      O8     2 C8   H20
CONECT      O5     2 C1   C5
CONECT      S1     4 C1   OS3  OS1  OS2
CONECT      OS1    1 S1
CONECT      OS2    1 S1
CONECT      H1     1 C1
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H3     1 C2
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H8     1 C4
CONECT      H12    1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H16    1 C7
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H9     1 N4
CONECT      H15    1 O6
CONECT      H17    1 O7
CONECT      H20    1 O8
CONECT      H21    1 OS3
END   
HET    E3M             41
HETSYN     E3M (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy
HETSYN   2 E3M -1-sulfo-D-glycero-D-galacto-octitol
HETNAM     E3M (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-s
HETNAM   2 E3M ulfo-D-glycero-D-galacto-octitol
FORMUL      E3M    C10 H20 N2 O8 S1

RESIDUE   E3N     63
CONECT      C10    4 C09  N11  H1   H2
CONECT      C13    4 C15  C14  S12  H3
CONECT      C15    4 C13  H4   H5   H6
CONECT      C20    4 C04  C08  H7   H8
CONECT      C22    4 C23  N21  H9   H10
CONECT      C24    3 C23  C25  H11
CONECT      C26    3 C25  C32  O27
CONECT      C28    4 F29  F30  F31  O27
CONECT      C02    3 N03  N21  O01
CONECT      C04    4 C20  C05  N03  H12
CONECT      C05    4 C04  C06  H13  H14
CONECT      C06    4 C05  O07  H15  H16
CONECT      C08    4 C20  C09  C19  O07
CONECT      C09    4 C10  C08  H17  H18
CONECT      C14    4 C13  H19  H20  H21
CONECT      C18    4 C19  N11  H22  H23
CONECT      C19    4 C08  C18  H24  H25
CONECT      C23    3 C22  C24  C33
CONECT      C25    3 C24  C26  H26
CONECT      C32    3 C26  C33  H27
CONECT      C33    3 C23  C32  H28
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      N03    3 C02  C04  H29
CONECT      N11    3 C10  C18  S12
CONECT      N21    3 C22  C02  H30
CONECT      O01    1 C02
CONECT      O07    2 C06  C08
CONECT      O16    1 S12
CONECT      O17    1 S12
CONECT      O27    2 C26  C28
CONECT      S12    4 C13  N11  O16  O17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C04
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C25
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 N03
CONECT      H30    1 N21
END   
HET    E3N             63
HETNAM     E3N 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]u
HETNAM   2 E3N ndecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]ur
HETNAM   3 E3N ea
FORMUL      E3N    C21 H30 F3 N3 O5 S1

RESIDUE   E3O     45
CONECT      C2     4 C3   C12  C21  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     4 C5   O1   C8   H7
CONECT      O1     2 C7   H1
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HA
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  H3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C2   C16  C20
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H12    1 C12
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H1     1 O1
CONECT      H8     1 C8
CONECT      HA     1 O2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H3     1 O3
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    E3O             45
HETNAM     E3O (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
FORMUL      E3O    C18 H24 O3

RESIDUE   E3P     58
CONECT      C1     3 C2   O6   O7
CONECT      N1     3 C4   C6   HN1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C6
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C5   HN3 HN3A
CONECT      C4     4 N1   C3   C5   H4
CONECT      C5     3 N3   C4   O5
CONECT      O5     1 C5
CONECT      C6     3 N1   O2   C7
CONECT      O6     1 C1
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C1   HO7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C16  C36  C37
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C12  C17  C35
CONECT      C35    3 C19  C36  H35
CONECT      C36    3 C15  C35  H36
CONECT      C37    3 C15  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    E3P             58
HETNAM     E3P N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-
HETNAM   2 E3P glutamine
FORMUL      E3P    C26 H26 N2 O4

RESIDUE   E3Q     67
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C7   O1   C3
CONECT      O3     2 C14  C15
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C7   C5   H5
CONECT      C7     3 C2   C6   C8
CONECT      C9     3 C14  O2   C10
CONECT      C11    3 C12  C16  C10
CONECT      C12    3 C11  C13  H6
CONECT      C14    3 O3   C9   C13
CONECT      C15    4 O3   H7   H8   H9
CONECT      C16    3 C11  C25  N1
CONECT      C18    4 C17  C19  H10  H11
CONECT      C20    4 C21  C19  H12  H13
CONECT      C21    4 C20  C22  H14  H33
CONECT      C22    4 C21  C23  H15  H34
CONECT      C23    4 C22  C17  H16  H17
CONECT      C24    3 C25  N2   O4
CONECT      C25    4 C16  C24  C26  C27
CONECT      C26    4 C25  H18  H19  H20
CONECT      C27    4 C25  H21  H22  H23
CONECT      O1     2 C1   C2
CONECT      C3     3 C2   C4   H24
CONECT      C5     3 C4   C6   H25
CONECT      C8     4 C7   O2   H26  H27
CONECT      O2     2 C9   C8
CONECT      C10    3 C9   C11  H28
CONECT      C13    3 C12  C14  H29
CONECT      N1     2 C16  N2
CONECT      N2     3 C24  N1   C17
CONECT      C17    4 C18  C23  N2   H30
CONECT      C19    4 C18  C20  H31  H32
CONECT      O4     1 C24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C3
CONECT      H25    1 C5
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C10
CONECT      H29    1 C13
CONECT      H30    1 C17
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C21
CONECT      H34    1 C22
END   
HET    E3Q             67
HETNAM     E3Q 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]
HETNAM   2 E3Q phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one
FORMUL      E3Q    C27 H34 N2 O4

RESIDUE   E3R     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   C7
CONECT      N1     1 C25
CONECT      C10    4 C11  C7   H3   H4
CONECT      C11    4 C10  C12  C14  H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C8   H8   H9
CONECT      C14    4 C11  O2   H10  H11
CONECT      C15    4 C9   H12  H13  H14
CONECT      C16    4 C9   H15  H16  H17
CONECT      C17    4 C2   C18  C19  C20
CONECT      C18    4 C17  C21  H18  H19
CONECT      C19    4 C17  H20  H21  H22
CONECT      C20    4 C17  H23  H24  H25
CONECT      C21    4 C18  C22  H26  H27
CONECT      C22    4 C21  C23  H28  H29
CONECT      C23    4 C22  C24  H30  H31
CONECT      C24    4 C23  C25  H32  H33
CONECT      C25    2 N1   C24
CONECT      C6     3 C1   C5   O1
CONECT      C7     4 C5   C10  C8   H34
CONECT      C8     4 C13  C7   C9   H35
CONECT      C9     4 C15  C16  C8   O1
CONECT      O1     2 C6   C9
CONECT      O2     2 C14  H36
CONECT      O3     2 C4   H37
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 O2
CONECT      H37    1 O3
END   
HET    E3R             66
HETNAM     E3R 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimeth
HETNAM   2 E3R yl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 
HETNAM   3 E3R 7-methyloctanenitrile
FORMUL      E3R    C25 H37 N O3

RESIDUE   E3S     63
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C12
CONECT      C7     4 C6   N9   C23  H3
CONECT      C10    4 N9   C11  H4   H5
CONECT      C13    3 C3   C12  H6
CONECT      C17    3 C16  C18  O22
CONECT      C26    3 N25  C27  C32
CONECT      C28    3 C27  C29  H7
CONECT      C1     4 O2   H8   H9   H10
CONECT      O2     2 C1   C3
CONECT      C3     3 C4   C13  O2
CONECT      N9     3 C7   C10  C14
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    3 C6   C13  C11
CONECT      C14    3 N9   O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C17  C14  H13  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  O22  H16
CONECT      O22    2 C17  N21
CONECT      C23    3 C7   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C26  C23  H17
CONECT      C27    3 C26  C28  H18
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  F31  C32
CONECT      F31    1 C30
CONECT      C32    3 C26  C30  H19
CONECT      C33    4 C29  C34  C35  C36
CONECT      C34    4 C33  H20  H21  H22
CONECT      C35    4 C33  H23  H24  H25
CONECT      C36    4 C33  H26  H27  H28
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C28
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 N21
CONECT      H17    1 N25
CONECT      H18    1 C27
CONECT      H19    1 C32
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
END   
HET    E3S             63
HETNAM     E3S (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-ox
HETNAM   2 E3S o-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydr
HETNAM   3 E3S oisoquinoline-1-carboxamide
FORMUL      E3S    C26 H28 F1 N3 O5

RESIDUE   E3T     57
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAB    4 CAV  H4   H5   H6
CONECT      CAC    4 CAZ  H7   H8   H9
CONECT      CAD    4 CBC  H10  H11  H12
CONECT      CAG    3 CAH  CAI  H13
CONECT      CAH    3 CAG  OAT  H14
CONECT      CAI    3 CAG  CBD  H15
CONECT      CAJ    3 CAK  CAY  H16
CONECT      CAK    3 CAJ  CBE  H17
CONECT      CAL    3 CAX  CBA  H18
CONECT      CAM    3 CAX  CBB  H19
CONECT      CAN    3 CBA  CBB  H20
CONECT      CAO    3 CAY  CBF  H21
CONECT      CAP    4 CAA  OAS  H22  H23
CONECT      CAV    3 CAB  CAY  OAE
CONECT      CAW    3 CBD  NAR  OAF
CONECT      CAX    3 CAL  CAM  NAR
CONECT      CAY    3 CAJ  CAO  CAV
CONECT      CAZ    3 CAC  CBG  NAQ
CONECT      CBA    3 CAL  CAN  CBF
CONECT      CBB    3 CAM  CAN  CBG
CONECT      CBC    3 CAD  CBG  OAU
CONECT      CBD    3 CAI  CAW  OAT
CONECT      CBE    3 CAK  CBF  OAS
CONECT      CBF    3 CAO  CBA  CBE
CONECT      CBG    3 CAZ  CBB  CBC
CONECT      NAQ    2 CAZ  OAU
CONECT      NAR    3 CAW  CAX  H24
CONECT      OAE    1 CAV
CONECT      OAF    1 CAW
CONECT      OAS    2 CAP  CBE
CONECT      OAT    2 CAH  CBD
CONECT      OAU    2 CBC  NAQ
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAO
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 NAR
END   
HET    E3T             57
HETNAM     E3T ~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-
HETNAM   2 E3T ethoxy-phenyl)phenyl]furan-2-carboxamide
FORMUL      E3T    C26 H24 N2 O5

RESIDUE   E3U     34
CONECT      C12    3 C11  C16  C13
CONECT      C11    3 C12  C14  C07
CONECT      C10    4 C08  O09  H1   H2
CONECT      C16    3 C12  C17  H3
CONECT      C15    3 C17  C14  O19
CONECT      C17    3 C16  C15  O18
CONECT      C14    3 C11  C15  H5
CONECT      C13    4 C12  C08  H6   H7
CONECT      C01    3 C02  C03  C07
CONECT      C02    3 C01  C04  H8
CONECT      C03    3 C01  C05  O09
CONECT      C04    3 C02  C06  H9
CONECT      C05    3 C03  C06  O21
CONECT      C06    3 C04  C05  O22
CONECT      C07    3 C11  C01  C08
CONECT      C08    4 C10  C13  C07  O20
CONECT      O09    2 C10  C03
CONECT      O18    1 C17
CONECT      O19    2 C15  H11
CONECT      O20    2 C08  H12
CONECT      O21    2 C05  H13
CONECT      O22    2 C06  H14
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C16
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C02
CONECT      H9     1 C04
CONECT      H11    1 O19
CONECT      H12    1 O20
CONECT      H13    1 O21
CONECT      H14    1 O22
END   
HET    E3U             34
HETNAM     E3U (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,
HETNAM   2 E3U 1-c]chromen-9-one
FORMUL      E3U    C16 H12 O6

RESIDUE   E3V     67
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C12
CONECT      C7     4 C6   C26  N9   H3
CONECT      C10    4 C11  N9   H4   H5
CONECT      C21    4 C22  C19  H6   H7
CONECT      C22    3 C21  O24  O23
CONECT      C26    3 C7   N28  O27
CONECT      C30    3 C31  C29  H8
CONECT      C40    3 C29  C38  H9
CONECT      C31    3 C30  C37  C32
CONECT      C37    3 C31  C38  C34
CONECT      C29    3 C30  C40  N28
CONECT      C38    3 C40  C37  F39
CONECT      C12    3 C6   C11  N13
CONECT      C3     3 C4   N13  O2
CONECT      C14    3 C16  N9   O15
CONECT      C32    3 C31  C33  H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C33    3 C32  C34  H13
CONECT      C18    4 C16  C19  H14  H15
CONECT      C25    4 C16  C19  H16  H17
CONECT      C16    4 C14  C18  C25  H18
CONECT      C19    4 C21  C18  C25  H19
CONECT      C34    4 C37  C33  C35  C36
CONECT      C35    4 C34  H20  H21  H22
CONECT      C36    4 C34  H23  H24  H25
CONECT      C1     4 O2   H26  H27  H28
CONECT      N13    2 C12  C3
CONECT      N9     3 C7   C10  C14
CONECT      N28    3 C26  C29  H29
CONECT      O15    1 C14
CONECT      O27    1 C26
CONECT      O24    2 C22  H30
CONECT      O23    1 C22
CONECT      O2     2 C3   C1
CONECT      F39    1 C38
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C30
CONECT      H9     1 C40
CONECT      H10    1 C32
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C33
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 N28
CONECT      H30    1 O24
END   
HET    E3V             67
HETNAM     E3V {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)ca
HETNAM   2 E3V rbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-
HETNAM   3 E3V carbonyl]cyclobutyl}acetic acid
FORMUL      E3V    C28 H30 F1 N3 O5

RESIDUE   E3W     68
CONECT      C1     3 N1   N2   N3
CONECT      C2     3 N4   N6   N2
CONECT      C3     3 C8   C4   S1
CONECT      N4     3 C2   C6   H1
CONECT      O5     2 C22  H2
CONECT      N6     2 C2   N1
CONECT      C8     3 C3   C7   H3
CONECT      C11    3 C12  C10  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  N7
CONECT      C14    3 C13  C15  H6
CONECT      C23    4 C27  O6   H7   H8
CONECT      C26    3 C27  C25  H9
CONECT      C27    3 C23  C26  C28
CONECT      C10    3 C11  C15  C19
CONECT      C15    3 C14  C10  H10
CONECT      C16    3 C17  C21  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C10  C18  C20
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      C22    3 O5   C17  O4
CONECT      C24    3 C25  C29  H14
CONECT      C25    3 C26  C24  H15
CONECT      C28    3 C27  C29  H16
CONECT      C29    3 C24  C28  H17
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 N4   C5   C7
CONECT      C7     3 C8   C6   H20
CONECT      C9     3 N1   N7   O3
CONECT      N1     3 C1   N6   C9
CONECT      N2     2 C1   C2
CONECT      N3     3 C1   H21  H22
CONECT      N5     3 S1   H23  H24
CONECT      N7     3 C13  C9   H25
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C9
CONECT      O4     1 C22
CONECT      O6     2 C23  C16
CONECT      S1     4 C3   N5   O1   O2
CONECT      H1     1 N4
CONECT      H2     1 O5
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C7
CONECT      H21    1 N3
CONECT      H22    1 N3
CONECT      H23    1 N5
CONECT      H24    1 N5
CONECT      H25    1 N7
END   
HET    E3W             68
HETNAM     E3W 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1
HETNAM   2 E3W -carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxy
HETNAM   3 E3W lic acid
FORMUL      E3W    C29 H25 N7 O6 S

RESIDUE   E3X     29
CONECT      C4     3 C7   C8   C1
CONECT      C5     4 C9   C1   H1   H2
CONECT      C6     4 N3   C2   H3   H4
CONECT      C11    3 C8   C10  H5
CONECT      C7     3 C4   C12  H6
CONECT      C8     3 C4   C11  H7
CONECT      C9     4 C5   N3   H8   H9
CONECT      C10    3 C11  C12  O14
CONECT      C12    3 C7   C10  H10
CONECT      N3     3 C6   C9   C15
CONECT      C1     3 C4   C5   C2
CONECT      C15    4 N3   H12  H13  H14
CONECT      C2     3 C6   C1   H15
CONECT      O14    2 C10  H16
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C2
CONECT      H16    1 O14
END   
HET    E3X             29
HETNAM     E3X 4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol
FORMUL      E3X    C12 H15 N1 O1

RESIDUE   E3Y     38
CONECT      C1     3 N1   N4   CL1
CONECT      C2     3 C6   N1   N2
CONECT      C3     3 C4   N2   H1
CONECT      C6     3 C2   C7   C5
CONECT      C7     3 C6   N3   N4
CONECT      C8     3 C9   C14  N3
CONECT      C9     3 C8   C10  H2
CONECT      C11    3 C13  C10  O1
CONECT      C13    3 C11  C14  H3
CONECT      C14    3 C8   C13  C15
CONECT      C16    4 C17  C15  H4   H5
CONECT      C17    4 C16  N3   H6   H7
CONECT      C10    3 C9   C11  H8
CONECT      C12    4 O1   H9   H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C6   C4   H15
CONECT      N1     2 C1   C2
CONECT      N2     2 C2   C3
CONECT      N3     3 C7   C8   C17
CONECT      N4     2 C1   C7
CONECT      O1     2 C11  C12
CONECT      CL1    1 C1
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C4
CONECT      H15    1 C5
END   
HET    E3Y             38
HETNAM     E3Y 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyri
HETNAM   2 E3Y do[2,3-d]pyrimidine
FORMUL      E3Y    C17 H15 Cl1 N4 O1

RESIDUE   E3Z     42
CONECT      C4     3 C5   N3   NAO
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    3 CAB  CAF  H2
CONECT      CAB    3 CAA  CAC  H3
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAA  CAE  NAG
CONECT      NAG    3 CAF  C2   H7
CONECT      C2     3 N1   N3   NAG
CONECT      CL5    1 C5
CONECT      NAO    3 C4   CAP  H8
CONECT      CAP    3 NAO  CAU  CAQ
CONECT      CAU    3 CAP  CAT  H9
CONECT      CAQ    3 CAP  CAR  H10
CONECT      CAR    3 CAQ  CAS  H11
CONECT      CAS    3 CAR  CAT  H12
CONECT      CAT    3 CAU  CAS  NAV
CONECT      NAV    3 CAT  CAW  H13
CONECT      CAW    3 NAV  OAX  CAY
CONECT      OAX    1 CAW
CONECT      CAY    3 CAW  CAZ  H14
CONECT      CAZ    3 CAY  H16  H17
CONECT      H1     1 C6
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 NAG
CONECT      H8     1 NAO
CONECT      H9     1 CAU
CONECT      H10    1 CAQ
CONECT      H11    1 CAR
CONECT      H12    1 CAS
CONECT      H13    1 NAV
CONECT      H14    1 CAY
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
END   
HET    E3Z             42
HETNAM     E3Z ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)ami
HETNAM   2 E3Z no]phenyl]prop-2-enamide
FORMUL      E3Z    C19 H16 Cl1 N5 O1

RESIDUE   E40     69
CONECT      O13    1 S13
CONECT      S13    4 O13  O14  C28  N12
CONECT      O14    1 S13
CONECT      C28    3 S13  C14  C29
CONECT      C14    3 C28  C17  H1
CONECT      C17    3 C14  C16  H2
CONECT      C16    3 C17  C21  C15
CONECT      C21    3 C16  C26  C30
CONECT      C26    3 C21  C25  H3
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C25  O24  C23
CONECT      O24    2 C24  C61
CONECT      C61    4 O24  H5   H6   H7
CONECT      C23    3 C24  C30  H8
CONECT      C30    3 C21  C23  H9
CONECT      C15    3 C16  C29  H10
CONECT      C29    3 C28  C15  H11
CONECT      N12    3 S13  O15  C31
CONECT      O15    2 N12  C67
CONECT      C67    4 O15  C69  C68  H12
CONECT      C69    4 C67  H13  H14  H15
CONECT      C68    4 C67  H16  H17  H18
CONECT      C31    4 N12  C11  C32  H19
CONECT      C11    3 C31  O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  O7   H20
CONECT      O7     2 N2   H21
CONECT      C32    4 C31  C33  H22  H23
CONECT      C33    4 C32  N48  H24  H25
CONECT      N48    3 C33  C52  C49
CONECT      C52    3 N48  O54  C51
CONECT      O54    1 C52
CONECT      C49    3 N48  O53  C50
CONECT      O53    1 C49
CONECT      C50    3 C49  C51  C55
CONECT      C51    3 C52  C50  C58
CONECT      C55    3 C50  C56  H26
CONECT      C56    3 C55  C57  H27
CONECT      C57    3 C56  C58  H28
CONECT      C58    3 C51  C57  H29
CONECT      H1     1 C14
CONECT      H2     1 C17
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C61
CONECT      H6     1 C61
CONECT      H7     1 C61
CONECT      H8     1 C23
CONECT      H9     1 C30
CONECT      H10    1 C15
CONECT      H11    1 C29
CONECT      H12    1 C67
CONECT      H13    1 C69
CONECT      H14    1 C69
CONECT      H15    1 C69
CONECT      H16    1 C68
CONECT      H17    1 C68
CONECT      H18    1 C68
CONECT      H19    1 C31
CONECT      H20    1 N2
CONECT      H21    1 O7
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C55
CONECT      H27    1 C56
CONECT      H28    1 C57
CONECT      H29    1 C58
END   
HET    E40             69
HETSYN     E40 EN140
HETNAM     E40 (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydro
HETNAM   2 E40 xy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-ylox
HETNAM   3 E40 y)amino}butanamide
FORMUL      E40    C28 H29 N3 O8 S1

RESIDUE   E41     55
CONECT      O1     2 N1   H1O
CONECT      N1     3 O1   C    H1
CONECT      N      3 CA   S1   C18
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1   CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      S1     4 N    O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C11  H8
CONECT      C9     3 C6   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C8   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C17  C18 H161 H162
CONECT      C17    4 C16  C19  C20  H17
CONECT      C18    4 N    C16 H181 H182
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      H1     1 N1
CONECT      HA     1 CA
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1O    1 O1
END   
HET    E41             55
HETNAM     E41 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsul
HETNAM   2 E41 fonyl)-D-valinamide
FORMUL      E41    C20 H28 N2 O4 S1

RESIDUE   E42     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C8   C12  H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  O1
CONECT      O1     2 C12  H9
CONECT      C13    4 C2   C14  H10  H11
CONECT      C14    4 C13  N1   C15  H12
CONECT      N1     3 C14  H13  H14
CONECT      C15    3 C14  O2   O3
CONECT      O2     2 C15  H16
CONECT      O3     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 O1
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H16    1 O2
END   
HET    E42             34
HETNAM     E42 (R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
FORMUL      E42    C15 H15 N1 O3

RESIDUE   E43     54
CONECT      O1     1 W1
CONECT      O2     1 W2
CONECT      O3     1 W3
CONECT      O4     1 W4
CONECT      O5     1 W5
CONECT      O6     1 W6
CONECT      O7     1 W7
CONECT      O8     1 W8
CONECT      O9     1 W9
CONECT      O10    1 W10
CONECT      O11    1 W11
CONECT      O12    1 W12
CONECT      O13    2 W7   W9
CONECT      O14    2 W11  W12
CONECT      O15    2 W7   W8
CONECT      O16    2 W3   W6
CONECT      O17    2 W1   W2
CONECT      O18    2 W4   W7
CONECT      O19    2 W7   W11
CONECT      O20    2 W4   W11
CONECT      O21    2 W1   W8
CONECT      O22    2 W8   W9
CONECT      O23    2 W4   W6
CONECT      O24    2 W5   W6
CONECT      O25    2 W10  W12
CONECT      O26    2 W2   W5
CONECT      O27    2 W6   W12
CONECT      O28    2 W4   W5
CONECT      O29    2 W1   W10
CONECT      O30    2 W2   W3
CONECT      O31    2 W10  W11
CONECT      O32    2 W3   W12
CONECT      O33    2 W5   W9
CONECT      O34    2 W2   W9
CONECT      O35    2 W8   W10
CONECT      O36    2 W1   W3
CONECT      O37    4 W4   W5   W6   H37
CONECT      O38    3 W7   W8   W9
CONECT      O39    4 W10  W11  W12  H39
CONECT      O40    3 W1   W2   W3
CONECT      H39    1 O39
CONECT      H37    1 O37
END   
HET    E43             54
HETNAM     E43 12-POLYTUNGSTATE
FORMUL      E43    H2 O40 W12 6+

RESIDUE   E44     38
CONECT      C1     3 N1   N4   CL1
CONECT      C2     3 C3   C6   N1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N2   H3
CONECT      C6     3 C2   C7   N2
CONECT      C7     3 C6   N3   N4
CONECT      C8     3 C9   C14  N3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C13  O1
CONECT      C12    4 O1   H6   H7   H8
CONECT      C13    3 C11  C14  H9
CONECT      C14    3 C8   C13  C15
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C17    4 C16  N3   H14  H15
CONECT      N1     2 C1   C2
CONECT      N2     2 C5   C6
CONECT      N3     3 C7   C8   C17
CONECT      N4     2 C1   C7
CONECT      O1     2 C11  C12
CONECT      CL1    1 C1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
END   
HET    E44             38
HETNAM     E44 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyri
HETNAM   2 E44 do[3,2-d]pyrimidine
FORMUL      E44    C17 H15 Cl1 N4 O1

RESIDUE   E46     47
CONECT      FAA    1 CBB
CONECT      CBB    4 FAA  FAB  FAC  OAT
CONECT      FAB    1 CBB
CONECT      FAC    1 CBB
CONECT      OAT    2 CBB  CAU
CONECT      CAU    3 OAT  CAI  CAE
CONECT      CAI    3 CAU  CAW  HAI
CONECT      CAE    3 CAU  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAW  HAF
CONECT      CAW    3 CAI  CAF  NBA
CONECT      NBA    3 CAW  NAP  CAY
CONECT      NAP    2 NBA  NAO
CONECT      NAO    2 NAP  CAX
CONECT      CAX    3 NAO  CAH  CAY
CONECT      CAH    3 CAX  CAG  HAH
CONECT      CAG    3 CAH  CAV  HAG
CONECT      CAY    3 NBA  CAX  NAQ
CONECT      NAQ    2 CAY  CAV
CONECT      CAV    3 CAG  NAQ  NAS
CONECT      NAS    3 CAV  CAN  HAS
CONECT      CAN    4 NAS  CAZ HAN1 HAN2
CONECT      CAZ    4 CAN  CAL  CAM  HAZ
CONECT      CAL    4 CAZ  CAJ HAL1 HAL2
CONECT      CAM    4 CAZ  CAK HAM1 HAM2
CONECT      CAK    4 CAM  NAR HAK1 HAK2
CONECT      NAR    3 CAK  CAJ  HAR
CONECT      CAJ    4 CAL  NAR HAJ1 HAJ2
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAS    1 NAS
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 CAZ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAR    1 NAR
END   
HET    E46             47
HETNAM     E46 N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)pheny
HETNAM   2 E46 l]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
FORMUL      E46    C18 H19 F3 N6 O1

RESIDUE   E48     59
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C4   C20  O    H4
CONECT      C4     4 C3   O1   H5   H6
CONECT      C5     4 C6   O1   C19  O3
CONECT      C10    3 N2   C13  C9
CONECT      C11    3 N4   N3   N2
CONECT      C6     4 C5   N    H7   H8
CONECT      C7     3 N1   N5   N
CONECT      N1     3 C7   C8   H9
CONECT      O2     1 C12
CONECT      C12    3 O2   N4   C13
CONECT      N4     3 C11  C12  H10
CONECT      N3     3 C11  H11  H12
CONECT      N2     2 C10  C11
CONECT      C13    3 C10  C12  C14
CONECT      C9     3 C10  C8   H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C8   N5
CONECT      C8     3 N1   C9   C15
CONECT      N5     2 C7   C15
CONECT      N      3 C6   C7   H16
CONECT      O1     2 C4   C5
CONECT      C19    4 C5   O4   C20  H17
CONECT      O4     2 C19  C16
CONECT      C16    4 O4   O3   C18  C21
CONECT      O3     2 C5   C16
CONECT      C20    4 C3   C19  O5   H20
CONECT      O      2 C3   C1
CONECT      O5     2 C20  C1
CONECT      C1     4 C2   O    O5   C17
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 N1
CONECT      H10    1 N4
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H13    1 C9
CONECT      H14    1 C14
CONECT      H16    1 N
CONECT      H17    1 C19
CONECT      H20    1 C20
CONECT      C17    4 C1   H15  H18  H19
CONECT      C18    4 C16  H21  H22  H23
CONECT      C21    4 C16  H24  H25  H26
CONECT      H15    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
END   
HET    E48             59
HETNAM     E48 6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetram
HETNAM   2 E48 ethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodeca
HETNAM   3 E48 n-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin
HETNAM   4 E48 -8-one
FORMUL      E48    C21 H26 N6 O6

RESIDUE   E49     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C12
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C13
CONECT      O10    1 C9
CONECT      C11    4 C4   H11 H11A H11B
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C15  O20  O22  N23
CONECT      O20    1 S19
CONECT      O22    1 S19
CONECT      N23    3 S19 HN23 HN2A
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT     CL21    1 C16
END   
HET    E49             37
HETNAM     E49 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety
HETNAM   2 E49 l}benzenesulfonamide
FORMUL      E49    C14 H14 Cl1 N3 O3 S2

RESIDUE   E4A     85
CONECT      C3     4 C5   C50  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     3 C5   C16  C9
CONECT      C11    3 C12  C9   O18
CONECT      C12    3 C11  C14  H4
CONECT      C14    3 C12  C16  H5
CONECT      C16    3 C8   C14  H6
CONECT      C19    4 C22  O18  H7   H8
CONECT      C22    4 C19  C25  H9   H10
CONECT      C25    4 C22  C28  H11  H12
CONECT      C28    4 C25  N31  H13  H14
CONECT      C33    3 C34  C40  N31
CONECT      C34    3 C33  C36  H15
CONECT      C36    3 C34  C37  C48
CONECT      C37    3 C36  C39  H16
CONECT      C39    3 C37  C40  C42
CONECT      C40    3 C33  C39  H17
CONECT      C42    3 C39  C44  O43
CONECT      C44    4 C42  H18  H19  H20
CONECT      C48    3 C36  N1   O49
CONECT      C50    4 C3   C54  O52  H21
CONECT      C54    4 C50  N57  H22  H23
CONECT      C59    4 C60  C63  C66  N57
CONECT      C60    4 C59  C63  H24  H25
CONECT      C63    4 C59  C60  H26  H27
CONECT      C66    3 C59  C67  C74
CONECT      C67    3 C66  C69  H28
CONECT      C69    3 C67  C70  C76
CONECT      C70    3 C69  C72  H29
CONECT      C72    3 C70  C74  H30
CONECT      C74    3 C66  C72  H31
CONECT      C76    4 C69  C78  C82  H32
CONECT      C78    4 C76  H33  H34  H35
CONECT      C82    4 C76  H36  H37  H38
CONECT      C9     3 C8   C11  H39
CONECT      N1     3 C3   C48  H40
CONECT      N31    3 C28  C33  H41
CONECT      N57    3 C54  C59  H42
CONECT      O18    2 C11  C19
CONECT      O43    1 C42
CONECT      O49    1 C48
CONECT      O52    2 C50  H44
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C34
CONECT      H16    1 C37
CONECT      H17    1 C40
CONECT      H18    1 C44
CONECT      H19    1 C44
CONECT      H20    1 C44
CONECT      H21    1 C50
CONECT      H22    1 C54
CONECT      H23    1 C54
CONECT      H24    1 C60
CONECT      H25    1 C60
CONECT      H26    1 C63
CONECT      H27    1 C63
CONECT      H28    1 C67
CONECT      H29    1 C70
CONECT      H30    1 C72
CONECT      H31    1 C74
CONECT      H32    1 C76
CONECT      H33    1 C78
CONECT      H34    1 C78
CONECT      H35    1 C78
CONECT      H36    1 C82
CONECT      H37    1 C82
CONECT      H38    1 C82
CONECT      H39    1 C9
CONECT      H40    1 N1
CONECT      H41    1 N31
CONECT      H42    1 N57
CONECT      H44    1 O52
END   
HET    E4A             85
HETNAM     E4A (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)
HETNAM   2 E4A phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyc
HETNAM   3 E4A lo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2
HETNAM   4 E4A -one
FORMUL      E4A    C35 H43 N3 O4

RESIDUE   E4B     22
CONECT      C1     4 C6   H1   H2   H3
CONECT      C6     4 C1   O1   H4   H5
CONECT      O1     2 C6   C7
CONECT      C7     3 O1   O2   C9
CONECT      O2     1 C7
CONECT      C9     3 C7   C4   C5
CONECT      C4     3 C9   C2   H6
CONECT      C2     3 C4   C8   H7
CONECT      C8     3 C2   O3   C3
CONECT      O3     2 C8   H8
CONECT      C3     3 C8   C5   H9
CONECT      C5     3 C9   C3   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 C3
CONECT      H10    1 C5
END   
HET    E4B             22
HETSYN     E4B Ethyl p-hydroxybenzoate
HETNAM     E4B ethyl 4-hydroxybenzoate
FORMUL      E4B    C9 H10 O3

RESIDUE   E4C     59
CONECT      C20    3 C21  C19  H1
CONECT      C28    3 C27  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C27    3 C28  C22  H4
CONECT      C19    3 C20  C28  C18
CONECT      C22    3 C21  C27  C23
CONECT      C16    3 N15  N29  N17
CONECT      C4     3 N15  N3   N5
CONECT      C14    4 C6   C2   H5   H6
CONECT      C6     3 C14  C7   N5
CONECT      C2     3 C14  N3   O1
CONECT      C11    4 C10  C12  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C9     4 C10  N8   H13  H14
CONECT      C13    4 C12  N8   H15  H16
CONECT      C24    4 C23  H17  H18  H19
CONECT      C25    4 C23  H20  H21  H22
CONECT      C26    4 C23  H23  H24  H25
CONECT      C18    4 C19  N17  H26  H27
CONECT      C7     4 C6   N8   H28  H29
CONECT      C23    4 C22  C24  C25  C26
CONECT      N15    2 C16  C4
CONECT      N29    2 C16  N3
CONECT      N3     3 C4   C2   N29
CONECT      N5     2 C4   C6
CONECT      N17    3 C16  C18  H30
CONECT      N8     3 C9   C13  C7
CONECT      O1     1 C2
CONECT      H1     1 C20
CONECT      H2     1 C28
CONECT      H3     1 C21
CONECT      H4     1 C27
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 N17
END   
HET    E4C             59
HETNAM     E4C (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidi
HETNAM   2 E4C n-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
FORMUL      E4C    C22 H30 N6 O

RESIDUE   E4D     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    E4D             62
HETSYN     E4D COMPOUND 4-D
HETNAM     E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHY
HETNAM   2 E4D DRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
FORMUL      E4D    C27 H29 N1 O4 S1

RESIDUE   E4E     44
CONECT      C1     4 O    O1   C17  H1
CONECT      C2     4 C3   O1   C13  H2
CONECT      C3     4 C2   N    H3   H4
CONECT      C4     3 N    N1   N5
CONECT      O      2 C1   C14
CONECT      C5     3 C6   C12  N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C10  N2
CONECT      C8     3 N2   N3   N4
CONECT      C9     3 O2   C10  N4
CONECT      O1     2 C1   C2
CONECT      O2     1 C9
CONECT      C10    3 C7   C9   C11
CONECT      N      3 C3   C4   H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C5   C11  N5
CONECT      C13    4 C2   C17  O3   H9
CONECT      N2     2 C7   C8
CONECT      N3     3 C8   H10  H11
CONECT      N4     3 C8   C9   H12
CONECT      N1     3 C4   C5   H13
CONECT      N5     2 C4   C12
CONECT      C17    4 C1   C13  O4   H15
CONECT      O4     2 C17  H16
CONECT      O3     2 C13  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H6     1 C6
CONECT      H7     1 N
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N1
CONECT      H15    1 C17
CONECT      H16    1 O4
CONECT      H17    1 O3
CONECT      C14    4 O    H5   H14  H18
CONECT      H5     1 C14
CONECT      H14    1 C14
CONECT      H18    1 C14
END   
HET    E4E             44
HETNAM     E4E 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bi
HETNAM   2 E4E s(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[
HETNAM   3 E4E 4,5-g]quinazolin-8-one
FORMUL      E4E    C15 H18 N6 O5

RESIDUE   E4F     56
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  C13
CONECT      C8     3 C3   C9   C15
CONECT      C9     3 C4   C8   C17
CONECT      C10    3 C5   C7   C19
CONECT      C11    3 C6   C12  O28
CONECT      C12    3 C7   C11  O29
CONECT      C13    3 C7   O30  O26
CONECT      C14    3 C20  N25  O27
CONECT      C15    4 C8   C18  H7   H8
CONECT      C16    4 O28  O29  H9   H10
CONECT      C17    4 C9   C18  C19  H11
CONECT      C18    4 C15  C17  N25  H12
CONECT      C19    4 C10  C17  H13  H14
CONECT      C20    4 C14  C21  H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C22  N24  H21  H22
CONECT      N25    3 C14  C18  H23
CONECT      N24    3 C23  H24  H25
CONECT      O30    2 C13  H27
CONECT      O26    1 C13
CONECT      O27    1 C14
CONECT      O28    2 C11  C16
CONECT      O29    2 C12  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 N25
CONECT      H24    1 N24
CONECT      H25    1 N24
CONECT      H27    1 O30
END   
HET    E4F             56
HETNAM     E4F 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-i
HETNAM   2 E4F nden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
FORMUL      E4F    C23 H26 N2 O5

RESIDUE   E4G     84
CONECT      C3     4 C5   C53  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     3 C5   C16  C9
CONECT      C11    3 C12  C9   O18
CONECT      C12    3 C11  C14  H4
CONECT      C14    3 C12  C16  H5
CONECT      C16    3 C8   C14  H6
CONECT      C19    4 C22  O18  H7   H8
CONECT      C22    4 C19  C25  H9   H10
CONECT      C25    4 C22  C28  H11  H12
CONECT      C28    4 C25  O31  H13  H14
CONECT      C32    3 C33  C39  O31
CONECT      C33    3 C32  C35  H15
CONECT      C35    3 C33  C36  C51
CONECT      C36    3 C35  C38  H16
CONECT      C38    3 C36  C39  O41
CONECT      C39    3 C32  C38  H17
CONECT      C42    4 C45  O41  H18  H19
CONECT      C45    3 C42  C47  O46
CONECT      C47    4 C45  H20  H21  H22
CONECT      C51    3 C35  N1   O52
CONECT      C53    4 C3   C57  O55  H23
CONECT      C57    4 C53  N60  H24  H25
CONECT      C62    4 C65  N60  H26  H27
CONECT      C65    3 C62  C66  C73
CONECT      C66    3 C65  C68  H28
CONECT      C68    3 C66  C69  C75
CONECT      C69    3 C68  C71  H29
CONECT      C71    3 C69  C73  H30
CONECT      C73    3 C65  C71  H31
CONECT      C75    4 C68  C77  C81  H32
CONECT      C77    4 C75  H33  H34  H35
CONECT      C81    4 C75  H36  H37  H38
CONECT      C9     3 C8   C11  H39
CONECT      N1     3 C3   C51  H40
CONECT      N60    3 C57  C62  H41
CONECT      O18    2 C11  C19
CONECT      O31    2 C28  C32
CONECT      O41    2 C38  C42
CONECT      O46    1 C45
CONECT      O52    1 C51
CONECT      O55    2 C53  H43
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C33
CONECT      H16    1 C36
CONECT      H17    1 C39
CONECT      H18    1 C42
CONECT      H19    1 C42
CONECT      H20    1 C47
CONECT      H21    1 C47
CONECT      H22    1 C47
CONECT      H23    1 C53
CONECT      H24    1 C57
CONECT      H25    1 C57
CONECT      H26    1 C62
CONECT      H27    1 C62
CONECT      H28    1 C66
CONECT      H29    1 C69
CONECT      H30    1 C71
CONECT      H31    1 C73
CONECT      H32    1 C75
CONECT      H33    1 C77
CONECT      H34    1 C77
CONECT      H35    1 C77
CONECT      H36    1 C81
CONECT      H37    1 C81
CONECT      H38    1 C81
CONECT      H39    1 C9
CONECT      H40    1 N1
CONECT      H41    1 N60
CONECT      H43    1 O55
END   
HET    E4G             84
HETNAM     E4G (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methy
HETNAM   2 E4G l}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricy
HETNAM   3 E4G clo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-
HETNAM   4 E4G 2-one
FORMUL      E4G    C34 H42 N2 O6

RESIDUE   E4H     49
CONECT      CAD    4 CAR HAD1 HAD2 HAD3
CONECT      CAR    4 CAD  CAL  CAT  HAR
CONECT      CAL    4 CAR  CAQ HAL1 HAL2
CONECT      CAQ    4 CAL  CAC  CAN  HAQ
CONECT      CAC    4 CAQ HAC1 HAC2 HAC3
CONECT      CAN    3 CAQ  OAF  CAI
CONECT      OAF    1 CAN
CONECT      CAI    3 CAN  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    4 CAJ  CAB  CAU  HAP
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAU    4 CAP  CAK  OAM  HAU
CONECT      CAK    4 CAU  CAA HAK1 HAK2
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      OAM    2 CAU  CAO
CONECT      CAO    3 OAM  OAG  CAS
CONECT      OAG    1 CAO
CONECT      CAS    4 CAO  CAE  CAT  HAS
CONECT      CAE    4 CAS HAE1 HAE2 HAE3
CONECT      CAT    4 CAR  CAS  OAH  HAT
CONECT      OAH    2 CAT HOAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAR    1 CAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAU    1 CAU
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAS    1 CAS
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAT    1 CAT
CONECT     HOAH    1 OAH
END   
HET    E4H             49
HETNAM     E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TE
HETNAM   2 E4H TRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
FORMUL      E4H    C17 H28 O4

RESIDUE   E4J     78
CONECT      C3     4 C5   C35  N1   H1
CONECT      C5     4 C3   O7   C9   H2
CONECT      O7     2 C5   H3
CONECT      C12    4 C18  C14  C9   H4
CONECT      C18    3 C12  N20  O19
CONECT      C14    4 C12  H5   H6   H7
CONECT      C22    4 C25  N20  H8   H9
CONECT      C25    4 C22  C28  H10  H11
CONECT      C28    4 C25  C31  H12  H13
CONECT      C31    4 C28  H14  H15  H16
CONECT      C35    4 C3   C38  H17  H18
CONECT      C38    3 C35  C39  C47
CONECT      C39    3 C38  C41  H19
CONECT      C41    3 C39  C43  H20
CONECT      C43    3 C41  C45  H21
CONECT      C45    3 C43  C47  H22
CONECT      C47    3 C38  C45  H23
CONECT      C49    3 C51  N1   O50
CONECT      C51    3 C49  C52  C57
CONECT      C52    3 C51  C54  H24
CONECT      C54    3 C52  N55  N64
CONECT      C56    3 C57  N55  O59
CONECT      C57    3 C51  C56  H25
CONECT      C60    4 O59  H26  H27  H28
CONECT      C66    4 C69  N64  H29  H30
CONECT      C69    4 C66  C72  H31  H32
CONECT      C72    4 C69  C75  H33  H34
CONECT      C75    4 C72  H35  H36  H37
CONECT      C9     4 C5   C12  H38  H39
CONECT      N1     3 C3   C49  H40
CONECT      N20    3 C18  C22  H41
CONECT      N55    2 C54  C56
CONECT      N64    3 C54  C66  H42
CONECT      O19    1 C18
CONECT      O50    1 C49
CONECT      O59    2 C56  C60
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 O7
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 C39
CONECT      H20    1 C41
CONECT      H21    1 C43
CONECT      H22    1 C45
CONECT      H23    1 C47
CONECT      H24    1 C52
CONECT      H25    1 C57
CONECT      H26    1 C60
CONECT      H27    1 C60
CONECT      H28    1 C60
CONECT      H29    1 C66
CONECT      H30    1 C66
CONECT      H31    1 C69
CONECT      H32    1 C69
CONECT      H33    1 C72
CONECT      H34    1 C72
CONECT      H35    1 C75
CONECT      H36    1 C75
CONECT      H37    1 C75
CONECT      H38    1 C9
CONECT      H39    1 C9
CONECT      H40    1 N1
CONECT      H41    1 N20
CONECT      H42    1 N64
END   
HET    E4J             78
HETNAM     E4J 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5
HETNAM   2 E4J -methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-c
HETNAM   3 E4J arboxamide
FORMUL      E4J    C28 H42 N4 O4

RESIDUE   E4K     62
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C7   C11  N
CONECT      C13    3 C14  C28  N
CONECT      C14    3 C11  C13  C15
CONECT      C15    4 C14  C16  H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C19    3 C20  C18  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C27  C23
CONECT      C24    4 C23  C25  H13  H14
CONECT      C27    4 C22  C26  H15  H16
CONECT      O1     2 C28  H17
CONECT      C28    3 C13  O1   O2
CONECT      O2     1 C28
CONECT      N      3 C12  C13  H18
CONECT      C6     3 C1   C7   C5
CONECT      C5     3 C6   C4   H19
CONECT      C4     3 C3   C5   H20
CONECT      C      4 C1   H21  H22  H23
CONECT      C17    4 C16  O    H24  H25
CONECT      O      2 C17  C18
CONECT      C18    3 C19  O    C23
CONECT      C23    3 C22  C24  C18
CONECT      C25    4 C24  C26  H26  H27
CONECT      C26    4 C27  C25  H28  H29
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 O1
CONECT      H18    1 N
CONECT      H19    1 C5
CONECT      H20    1 C4
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
END   
HET    E4K             62
HETNAM     E4K 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1
HETNAM   2 E4K -yloxy)propyl]-1~{H}-indole-2-carboxylic acid
FORMUL      E4K    C29 H29 N1 O3

RESIDUE   E4L     49
CONECT      O4     1 C16
CONECT      O3     2 C12  H1
CONECT      O2     2 C10  H2
CONECT      O1     1 C8
CONECT      O5     2 C16  C17
CONECT      C6     4 C5   C7   H3   H4
CONECT      C3     4 C4   C2   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C4     4 C3   C5   H10  H11
CONECT      C2     4 C3   C1   H12  H13
CONECT      C5     4 C6   C4   H14  H15
CONECT      C7     4 C6   C8   H16  H17
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 O2   C9   C11
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 O3   C11  C13
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    3 O4   O5   C15
CONECT      C17    4 O5   C18  H22  H23
CONECT      C18    4 C17  H24  H25  H26
CONECT      H1     1 O3
CONECT      H2     1 O2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C11
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
END   
HET    E4L             49
HETSYN     E4L ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
HETNAM     E4L ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
FORMUL      E4L    C18 H26 O5

RESIDUE   E4M     98
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C4A  OH4
CONECT      N5     3 C6   C10  C4A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   C7M  H7
CONECT      N8     3 C7   C8A  HN8
CONECT      C9     4 C6   N10  C9M  H9
CONECT      PA     4 O2A  O1A  O3A  O5J
CONECT      C10    3 N5   N10  H10
CONECT      N10    3 C9   C10  C14
CONECT      C11    3 C12  C16  CX1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O2A    2 PA   C27
CONECT      C1J    4 C2J  O4J  OX5  H1J
CONECT      O1A    2 PA  HO1A
CONECT      C2J    4 C1J  O2J  C3J  H2J
CONECT      O2J    2 C2J HO2J
CONECT      O3A    1 PA
CONECT      C3J    4 C2J  O3J  C4J  H3J
CONECT      O3J    2 C3J HO3J
CONECT      C4A    3 C4   N5   C8A
CONECT      C4J    4 C3J  O4J  C5J  H4J
CONECT      O4J    2 C1J  C4J
CONECT      C5J    4 C4J  O5J  H5J H5JA
CONECT      O5J    2 PA   C5J
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N1   N8   C4A
CONECT      C9M    4 C9   H9M H9MA H9MB
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      OH4    1 C4
CONECT      CX1    4 C11  CX2  HX1 HX1A
CONECT      CX2    4 CX1  OX2  CX3  HX2
CONECT      OX2    2 CX2 HOX2
CONECT      CX3    4 CX2  OX3  CX4  HX3
CONECT      OX3    2 CX3 HOX3
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4 HOX4
CONECT      CX5    4 CX4  OX5  HX5 HX5A
CONECT      OX5    2 C1J  CX5
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      C27    4 O2A  C28  C31  H38
CONECT      H1J    1 C1J
xxCONECT     HO1A    1 O1A
CONECT      H2J    1 C2J
CONECT     HO2J    1 O2J
CONECT      H3J    1 C3J
CONECT     HO3J    1 O3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H5JA    1 C5J
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H9M    1 C9M
CONECT     H9MA    1 C9M
CONECT     H9MB    1 C9M
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      HX1    1 CX1
CONECT     HX1A    1 CX1
CONECT      HX2    1 CX2
CONECT     HOX2    1 OX2
CONECT      HX3    1 CX3
CONECT     HOX3    1 OX3
CONECT      HX4    1 CX4
CONECT     HOX4    1 OX4
CONECT      HX5    1 CX5
CONECT     HX5A    1 CX5
CONECT      C28    4 C27  C29  H39  H40
CONECT      C29    4 C28  C30  H41  H42
CONECT      C30    3 C29  O13  O14
CONECT      O13    1 C30
CONECT      O14    2 C30  H43
CONECT      C31    3 C27  O15  O16
CONECT      O15    1 C31
CONECT      O16    2 C31  H44
CONECT      H38    1 C27
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 O14
CONECT      H44    1 O16
END   
HET    E4M             98
HETNAM     E4M 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a
HETNAM   2 E4M ,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phen
HETNAM   3 E4M yl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]ox
HETNAM   4 E4M y}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol
FORMUL      E4M    C31 H44 N6 O16 P1 1+

RESIDUE   E4N     29
CONECT      N      4 C11  C21  C31  C41
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C31    4 N    C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 N    C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    E4N             29
HETNAM     E4N TETRAETHYLAMMONIUM ION
FORMUL      E4N    C8 H20 N1 1+

RESIDUE   E4O     43
CONECT      C4     3 C5   C3   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H1
CONECT      C8     3 N7   N9   H2
CONECT      C10    3 C5   N9   O13
CONECT      C14    4 C15  N9   H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C1     3 C6   C2   CL1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C4   C2   H6
CONECT      N7     2 C4   C8
CONECT      N9     3 C8   C10  C14
CONECT      CL1    1 C1
CONECT      CL2    1 C2
CONECT      O13    1 C10
CONECT      C16    3 C15  C17  H7
CONECT      C17    4 C16  N18  H8   H9
CONECT      N18    3 C17  C19  H10
CONECT      C19    3 N18  C20  O21
CONECT      C20    4 C19  C22  N24  H11
CONECT      O21    1 C19
CONECT      C22    4 C20  C23  O25  H12
CONECT      C23    4 C22  H13  H14  H15
CONECT      N24    3 C20  H16  H17
CONECT      O25    2 C22  H19
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C3
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 N18
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 N24
CONECT      H17    1 N24
CONECT      H19    1 O25
END   
HET    E4O             43
HETNAM     E4O (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidany
HETNAM   2 E4O lidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamid
HETNAM   3 E4O e
FORMUL      E4O    C16 H18 Cl2 N4 O3

RESIDUE   E4P     21
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    E4P             21
HETNAM     E4P ERYTHOSE-4-PHOSPHATE
FORMUL      E4P    C4 H9 O7 P1

RESIDUE   E4Q     78
CONECT      C1     3 C2   N1   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C5   N
CONECT      C7     3 C8   N3   C6
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C11  N2
CONECT      C10    4 N2   H2   H3   H4
CONECT      C11    4 C9   H5   H6   H7
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C19  C17
CONECT      C19    3 C16  C20  C18
CONECT      C20    4 C19  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  O    H15  H16
CONECT      C24    3 C23  C25  H17
CONECT      C27    3 C32  C28  C26
CONECT      C30    3 C31  C29  H18
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C27  C31  H20
CONECT      C33    3 O1   O2   C18
CONECT      O1     1 C33
CONECT      O2     2 C33  H21
CONECT      C18    3 C19  C33  N4
CONECT      O      2 C22  C23
CONECT      C23    3 C24  O    C28
CONECT      C28    3 C27  C23  C29
CONECT      C29    3 C30  C28  H22
CONECT      C26    3 C27  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      N4     3 C18  C17  H25
CONECT      C17    3 C12  C16  N4
CONECT      N2     3 C9   C10  N3
CONECT      N3     2 C7   N2
CONECT      C6     4 C7   S    H26  H27
CONECT      S      2 C6   C5
CONECT      C5     4 C3   S    H28  H29
CONECT      N      2 C3   N1
CONECT      N1     3 C1   N    C4
CONECT      C4     4 N1   H30  H31  H32
CONECT      C      4 C1   H33  H34  H35
CONECT      H1     1 C2
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 O2
CONECT      H22    1 C29
CONECT      H23    1 C26
CONECT      H24    1 C25
CONECT      H25    1 N4
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C
END   
HET    E4Q             78
HETNAM     E4Q 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1
HETNAM   2 E4Q ,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl
HETNAM   3 E4Q )-1~{H}-indole-2-carboxylic acid
FORMUL      E4Q    C34 H35 N5 O3 S1

RESIDUE   E4R     61
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   O3   H5
CONECT      O2     2 C17  H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   C10  H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   C14  H14
CONECT      C9     4 C8   C10  C11  H15
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  O14
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 O2   C13  C16  C20
CONECT      C18    4 C13  H24  H25  H26
CONECT      C19    4 C10  H27  H28  H29
CONECT      C20    3 C17  C21  C22
CONECT      C21    3 C20  C24  H30
CONECT      C22    3 C20  O23  H31
CONECT      C24    3 C21  O23  H32
CONECT      O14    2 C14  H33
CONECT      O23    2 C22  C24
CONECT      O3     2 C3   H34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O2
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C24
CONECT      H33    1 O14
CONECT      H34    1 O3
END   
HET    E4R             61
HETSYN     E4R Rostafuroxin
HETNAM     E4R (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dim
HETNAM   2 E4R ethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclop
HETNAM   3 E4R enta[a]phenanthrene-3,14,17-triol
FORMUL      E4R    C23 H34 O4

RESIDUE   E4S     68
CONECT      C01    4 O01  H03  H02  H01
CONECT      C02    3 C03  N01  O01
CONECT      C03    3 C02  C04  S01
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C05  N01  H05
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  H06
CONECT      C09    3 C08  C10  N04
CONECT      C10    3 C09  C11  N02
CONECT      C11    3 C10  C12  H08
CONECT      C12    3 C07  C11  H07
CONECT      C13    3 N02  N03  N04
CONECT      C14    3 C15  C19  N04
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  C18  N05
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C14  C18  H12
CONECT      C20    4 C21  N05  H15  H16
CONECT      C21    4 C20  O02  H20  H19
CONECT      C22    4 C23  O02  H22  H21
CONECT      C23    4 C22  N05  H17  H18
CONECT      C24    3 C25  C29  N06
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C24  C28  F01
CONECT      F01    1 C29
CONECT      N01    2 C02  C06
CONECT      N02    2 C10  C13
CONECT      N03    3 C13  H09  H10
CONECT      N04    3 C09  C13  C14
CONECT      N05    3 C17  C20  C23
CONECT      N06    3 C24  S01  H23
CONECT      O01    2 C01  C02
CONECT      O02    2 C21  C22
CONECT      O03    1 S01
CONECT      O04    1 S01
CONECT      S01    4 C03  N06  O03  O04
CONECT      H03    1 C01
CONECT      H02    1 C01
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C06
CONECT      H06    1 C08
CONECT      H08    1 C11
CONECT      H07    1 C12
CONECT      H11    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H12    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H20    1 C21
CONECT      H19    1 C21
CONECT      H22    1 C22
CONECT      H21    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H09    1 N03
CONECT      H10    1 N03
CONECT      H23    1 N06
END   
HET    E4S             68
HETNAM     E4S 5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol
HETNAM   2 E4S -6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonami
HETNAM   3 E4S de
FORMUL      E4S    C29 H27 F1 N6 O4 S1

RESIDUE   E4T     25
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAG    4 CAI  CAK  H4   H5
CONECT      CAH    4 CAI  CAL  H6   H7
CONECT      CAI    4 CAA  CAG  CAH  H8
CONECT      CAJ    4 CAK  CAL  H9   H10
CONECT      CAK    4 CAG  CAJ  OAC  OAE
CONECT      CAL    4 CAH  CAJ  OAD  OAF
CONECT      OAC    2 CAK  H11
CONECT      OAD    2 CAL  H12
CONECT      OAE    2 CAK  H13
CONECT      OAF    2 CAL  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 OAC
CONECT      H12    1 OAD
CONECT      H13    1 OAE
CONECT      H14    1 OAF
END   
HET    E4T             25
HETNAM     E4T 5-methylcyclohexane-1,1,3,3-tetrol
FORMUL      E4T    C7 H14 O4

RESIDUE   E4U     59
CONECT      N3     3 C6   C2   H1
CONECT      C6     4 N3   C8   B7   H2
CONECT      C8     4 C6   C9   H3   H4
CONECT      C10    4 C9   H5   H6   H7
CONECT      C15    3 C14  C27  C31
CONECT      C17    4 C1   C18  H8   H9
CONECT      C21    3 C22  C23  N20
CONECT      C22    3 C21  C26  C18
CONECT      C24    3 C23  C25  H10
CONECT      C26    3 C22  C25  H11
CONECT      C28    3 C27  C29  H12
CONECT      B7     3 C6   O12  O13
CONECT      C1     4 C17  C2   N5   H13
CONECT      C11    4 C9   H14  H15  H16
CONECT      C14    3 C15  N5   O16
CONECT      C18    3 C17  C22  C19
CONECT      C19    3 C18  N20  H17
CONECT      C2     3 N3   C1   O4
CONECT      C23    3 C21  C24  H18
CONECT      C25    3 C24  C26  H19
CONECT      C27    3 C15  C28  CL2
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C29  C31  CL3
CONECT      C31    3 C15  C30  H21
CONECT      C9     4 C8   C10  C11  H22
CONECT      N20    3 C21  C19  H23
CONECT      N5     3 C1   C14  H24
CONECT      O12    2 B7   H25
CONECT      O13    2 B7   H26
CONECT      O16    1 C14
CONECT      O4     1 C2
CONECT      CL2    1 C27
CONECT      CL3    1 C30
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C1
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C9
CONECT      H23    1 N20
CONECT      H24    1 N5
CONECT      H25    1 O12
CONECT      H26    1 O13
END   
HET    E4U             59
HETNAM     E4U [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbo
HETNAM   2 E4U nylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl
HETNAM   3 E4U -butyl]boronic acid
FORMUL      E4U    C23 H26 B1 Cl2 N3 O4

RESIDUE   E4V     27
CONECT      N12    3 C13  C11  H1
CONECT      C13    3 N12  C14  H2
CONECT      C15    3 C06  C11  C14
CONECT      C02    3 C03  N01  N17
CONECT      C03    3 C02  N04  H3
CONECT      C05    3 C06  C16  N04
CONECT      C06    3 C15  C05  C07
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  N09  N10
CONECT      C11    3 N12  C15  N10
CONECT      C14    3 C13  C15  H5
CONECT      C16    3 C05  N17  H6
CONECT      N01    3 C02  H7   H8
CONECT      N04    2 C03  C05
CONECT      N09    3 C08  H9   H10
CONECT      N10    2 C08  C11
CONECT      N17    2 C02  C16
CONECT      H1     1 N12
CONECT      H2     1 C13
CONECT      H3     1 C03
CONECT      H4     1 C07
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 N01
CONECT      H8     1 N01
CONECT      H9     1 N09
CONECT      H10    1 N09
END   
HET    E4V             27
HETNAM     E4V 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amin
HETNAM   2 E4V e
FORMUL      E4V    C11 H10 N6

RESIDUE   E4W     80
CONECT      C1     3 C2   N1   C
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C5   N
CONECT      C7     3 C8   N3   C6
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C11  N2
CONECT      C10    4 N2   H2   H3   H4
CONECT      C11    4 C9   S1   H5   H6
CONECT      C12    3 C13  C21  S1
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H9
CONECT      C19    3 C14  C20  C18
CONECT      C20    3 C19  C21  O
CONECT      C21    3 C12  C20  H10
CONECT      C22    4 C23  O    H11  H12
CONECT      C24    4 C25  C23  H13  H14
CONECT      C27    3 C28  C26  H15
CONECT      C30    3 C2   C31  C29
CONECT      C31    3 C30  C26  N4
CONECT      C32    3 C33  N4   C25
CONECT      C33    3 C32  O2   O1
CONECT      C34    4 N4   H16  H17  H18
CONECT      CL     1 C29
CONECT      C29    3 C30  CL   C28
CONECT      C28    3 C27  C29  H19
CONECT      C26    3 C27  C31  C25
CONECT      N4     3 C31  C32  C34
CONECT      O2     1 C33
CONECT      O1     2 C33  H20
CONECT      C25    3 C24  C32  C26
CONECT      C23    4 C22  C24  H21  H22
CONECT      O      2 C20  C22
CONECT      C18    3 C19  C17  H23
CONECT      C17    3 C16  C18  H24
CONECT      S1     2 C11  C12
CONECT      N2     3 C9   C10  N3
CONECT      N3     2 C7   N2
CONECT      C6     4 C7   S    H25  H26
CONECT      S      2 C6   C5
CONECT      C5     4 C3   S    H27  H28
CONECT      N      2 C3   N1
CONECT      N1     3 C1   N    C4
CONECT      C4     4 N1   H29  H30  H31
CONECT      C      4 C1   H32  H33  H34
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C28
CONECT      H20    1 O1
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C18
CONECT      H24    1 C17
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C
CONECT      H33    1 C
CONECT      H34    1 C
END   
HET    E4W             80
HETNAM     E4W AZD5991
FORMUL      E4W    C35 H34 Cl1 N5 O3 S2

RESIDUE   E4X     48
CONECT      C7     3 C6   C8   H1
CONECT      C6     3 C7   C5   C1
CONECT      C8     3 C7   C9   H2
CONECT      C14    4 C11  H3   H4   H5
CONECT      C12    4 C11  C15  N13  H6
CONECT      C11    4 C14  C12  C10  H7
CONECT      C10    3 C11  C5   C9
CONECT      C15    3 C12  N19  O16
CONECT      C17    3 N18  O16  O20
CONECT      C22    3 C23  S21  C27
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C24  C26  BR3
CONECT      O29    1 S21
CONECT      S21    4 C22  O29  O28  N13
CONECT      O28    1 S21
CONECT      C27    3 C22  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      BR3    1 C25
CONECT      N13    3 C12  S21  H12
CONECT      N19    2 C15  N18
CONECT      N18    3 C17  N19  H13
CONECT      O16    2 C15  C17
CONECT      O20    1 C17
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H14
CONECT      C3     3 C4   C2   H15
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C6   C2   H17
CONECT      C9     3 C8   C10  H18
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C26
CONECT      H12    1 N13
CONECT      H13    1 N18
CONECT      H14    1 C4
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C9
END   
HET    E4X             48
HETNAM     E4X 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dih
HETNAM   2 E4X ydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
FORMUL      E4X    C21 H18 Br1 N3 O4 S1

RESIDUE   E4Y     87
CONECT      C3     4 C5   C58  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     4 C5   C10  C54  H4
CONECT      C10    4 C8   C13  H5   H6
CONECT      C13    4 C10  C16  H7   H8
CONECT      C16    4 C13  C19  H9   H10
CONECT      C19    4 C16  C22  H11  H12
CONECT      C22    4 C19  N25  H13  H14
CONECT      C26    3 C27  N25  O46
CONECT      C27    3 C26  C28  C34
CONECT      C28    3 C27  C30  H15
CONECT      C30    3 C28  C31  C44
CONECT      C31    3 C30  C33  H16
CONECT      C33    3 C31  C34  O36
CONECT      C34    3 C27  C33  H17
CONECT      C37    4 C40  O36  H18  H19
CONECT      C40    4 C37  H20  H21  H22
CONECT      C44    3 C30  N1   O45
CONECT      C47    4 C50  N25  H23  H24
CONECT      C50    4 C47  H25  H26  H27
CONECT      C54    4 C8   H28  H29  H30
CONECT      C58    4 C3   C62  O60  H31
CONECT      C62    4 C58  C65  H32  H33
CONECT      C65    4 C62  C67  C71  H34
CONECT      C67    4 C65  H35  H36  H37
CONECT      C71    3 C65  N73  O72
CONECT      C75    4 C78  N73  H38  H39
CONECT      C78    4 C75  C81  H40  H41
CONECT      C81    4 C78  C84  H42  H43
CONECT      C84    4 C81  H44  H45  H46
CONECT      N1     3 C3   C44  H47
CONECT      N25    3 C22  C26  C47
CONECT      N73    3 C71  C75  H48
CONECT      O36    2 C33  C37
CONECT      O45    1 C44
CONECT      O46    1 C26
CONECT      O60    2 C58  H49
CONECT      O72    1 C71
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C28
CONECT      H16    1 C31
CONECT      H17    1 C34
CONECT      H18    1 C37
CONECT      H19    1 C37
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C40
CONECT      H23    1 C47
CONECT      H24    1 C47
CONECT      H25    1 C50
CONECT      H26    1 C50
CONECT      H27    1 C50
CONECT      H28    1 C54
CONECT      H29    1 C54
CONECT      H30    1 C54
CONECT      H31    1 C58
CONECT      H32    1 C62
CONECT      H33    1 C62
CONECT      H34    1 C65
CONECT      H35    1 C67
CONECT      H36    1 C67
CONECT      H37    1 C67
CONECT      H38    1 C75
CONECT      H39    1 C75
CONECT      H40    1 C78
CONECT      H41    1 C78
CONECT      H42    1 C81
CONECT      H43    1 C81
CONECT      H44    1 C84
CONECT      H45    1 C84
CONECT      H46    1 C84
CONECT      H47    1 N1
CONECT      H48    1 N73
CONECT      H49    1 O60
END   
HET    E4Y             87
HETNAM     E4Y (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-
HETNAM   2 E4Y 2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,1
HETNAM   3 E4Y 6-trien-4-yl]-4-hydroxy-2-methylbutanamide
FORMUL      E4Y    C30 H49 N3 O5

RESIDUE   E4Z     53
CONECT      C1     3 O1   C2   C5
CONECT      N1     3 C4   N2   C3
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C5   H20
CONECT      O3     1 C6
CONECT      C4     3 N1   C5   C6
CONECT      O4     2 C8   C9
CONECT      C5     3 C1   O2   C4
CONECT      C6     3 O3   C4   N3
CONECT      C7     4 N2   C8   N3   H3
CONECT      C13    3 C14  C24  C12
CONECT      C14    4 C13  S3   H4   H5
CONECT      C15    3 C16  C17  S3
CONECT      C16    3 C15  C20  C11
CONECT      C17    3 C15  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C16  C19  H9
CONECT      C21    3 C22  C12  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  F2
CONECT      C24    3 C13  C23  F1
CONECT      F2     1 C23
CONECT      C12    3 C13  C21  C11
CONECT      F1     1 C24
CONECT      S3     2 C14  C15
CONECT      C11    4 C16  C12  N2   H12
CONECT      N2     3 N1   C7   C11
CONECT      C8     4 O4   C7   H13  H14
CONECT      C9     4 O4   C10  H15  H16
CONECT      C10    4 C9   N3   H17  H18
CONECT      N3     3 C6   C7   C10
CONECT      C3     3 N1   C2   H19
CONECT      H1     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C11
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C3
CONECT      H20    1 O2
END   
HET    E4Z             53
HETNAM     E4Z Baloxavir acid
FORMUL      E4Z    C24 H19 F2 N3 O4 S1

RESIDUE   E50     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   H6
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C13
CONECT      O10    1 C9
CONECT      C11    4 C5   C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C15  O20  O22  N23
CONECT      O20    1 S19
CONECT     CL21    1 C16
CONECT      O22    1 S19
CONECT      N23    3 S19 HN23 HN2A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    E50             37
HETNAM     E50 2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}ben
HETNAM   2 E50 zenesulfonamide
FORMUL      E50    C14 H14 Cl1 N3 O3 S2

RESIDUE   E51     76
CONECT      C2     4 C5   S1   H1   H2
CONECT      C5     4 C2   C7   C71  H3
CONECT      C10    4 C12  C40  N8   H4
CONECT      C12    4 C10  C15  H5   H6
CONECT      C15    4 C12  C17  C36  H7
CONECT      C17    4 C15  C20  H8   H9
CONECT      C20    4 C17  C23  H10  H11
CONECT      C23    3 C20  C24  C31
CONECT      C24    3 C23  C26  H12
CONECT      C26    3 C24  C27  C33
CONECT      C27    3 C26  C29  H13
CONECT      C29    3 C27  C31  H14
CONECT      C31    3 C23  C29  H15
CONECT      C33    4 C26  S1   H16  H17
CONECT      C36    4 C15  H18  H19  H20
CONECT      C40    4 C10  C44  O42  H21
CONECT      C44    4 C40  C47  H22  H23
CONECT      C47    4 C44  C49  C53  H24
CONECT      C49    4 C47  H25  H26  H27
CONECT      C53    3 C47  N55  O54
CONECT      C57    4 C60  N55  H28  H29
CONECT      C60    4 C57  C63  H30  H31
CONECT      C63    4 C60  C66  H32  H33
CONECT      C66    4 C63  H34  H35  H36
CONECT      C7     3 C5   N8   O70
CONECT      C71    4 C5   H37  H38  H39
CONECT      N55    3 C53  C57  H40
CONECT      N8     3 C10  C7   H41
CONECT      O42    2 C40  H42
CONECT      O54    1 C53
CONECT      O70    1 C7
CONECT      O75    1 S1
CONECT      O76    1 S1
CONECT      S1     4 C2   C33  O75  O76
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C31
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C36
CONECT      H19    1 C36
CONECT      H20    1 C36
CONECT      H21    1 C40
CONECT      H22    1 C44
CONECT      H23    1 C44
CONECT      H24    1 C47
CONECT      H25    1 C49
CONECT      H26    1 C49
CONECT      H27    1 C49
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C60
CONECT      H31    1 C60
CONECT      H32    1 C63
CONECT      H33    1 C63
CONECT      H34    1 C66
CONECT      H35    1 C66
CONECT      H36    1 C66
CONECT      H37    1 C71
CONECT      H38    1 C71
CONECT      H39    1 C71
CONECT      H40    1 N55
CONECT      H41    1 N8
CONECT      H42    1 O42
END   
HET    E51             76
HETNAM     E51 (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trio
HETNAM   2 E51 xo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),
HETNAM   3 E51 13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide
FORMUL      E51    C26 H42 N2 O5 S1

RESIDUE   E52     65
CONECT      C1     3 C2   C6   O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N22  H7   H7A  H7B
CONECT      C8     3 C9   C10  N21
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  N20
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  N22  O25
CONECT      C15    3 C16  N20  H15
CONECT      C16    3 C15  C17  F
CONECT      C17    3 C11  C16  H17
CONECT      C18    3 C12  N22  O24
CONECT      F      1 C16
CONECT      N20    3 C10  C15  RU
CONECT      N21    3 C4   C8   RU
CONECT      N22    3 C7   C14  C18
CONECT      O23    2 C1  HO23
CONECT      O24    1 C18
CONECT      O25    1 C14
CONECT      C27    2 RU   O28
CONECT      O28    1 C27
CONECT      C29    4 RU   C30  C33  H20
CONECT      C30    4 RU   C29  C31  C34
CONECT      C31    4 RU   C30  C32  H21
CONECT      C32    4 RU   C31  C33  H22
CONECT      C33    4 RU   C29  C32  H23
CONECT      C34    3 C30  N39  O40
CONECT      C35    4 C36  C37  C38  N39
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 C35  O41  H37 H37A
CONECT      C38    4 C35  O42  H38 H38A
CONECT      N39    3 C34  C35 HN39
CONECT      O40    1 C34
CONECT      O41    2 C37 HO41
CONECT      O42    2 C38 HO42
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HO23    1 O23
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT     HO41    1 O41
CONECT     HO42    1 O42
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
END   
HET    E52             65
HETNAM     E52 Methylated Ruthenium Pyridocarbazole
FORMUL      E52    C29 H23 F1 N4 O7 Ru1

RESIDUE   E53    151
CONECT      O14    1 C52
CONECT      C52    3 O14  C53  C50
CONECT      C53    4 C52  C13  H1   H2
CONECT      C13    4 C53  C11  O4   H3
CONECT      C11    4 C13  C12  C10  H4
CONECT      C12    4 C11  H5   H6   H7
CONECT      C10    4 C11  C6   H8   H9
CONECT      C6     4 C10  C5   C7   H10
CONECT      C5     4 C6   C4   H11  H12
CONECT      C4     4 C5   O3   C3   H13
CONECT      O3     2 C4   C9
CONECT      C9     4 O3   H14  H15  H16
CONECT      C7     4 C6   C8   H17  H18
CONECT      C8     4 C7   C3   H19  H20
CONECT      C3     4 C4   C8   O2   H21
CONECT      O2     2 C3   C2
CONECT      C2     4 O2   C1   H22  H23
CONECT      C1     4 C2   O1   H24  H25
CONECT      O1     2 C1   H26
CONECT      C50    4 C52  C51  C49  H27
CONECT      C51    4 C50  H28  H29  H30
CONECT      C49    3 C50  C47  H31
CONECT      C47    3 C49  C48  C46
CONECT      C48    4 C47  H32  H33  H34
CONECT      C46    4 C47  O13  C44  H35
CONECT      O13    2 C46  H36
CONECT      C44    4 C46  O12  C43  H37
CONECT      O12    2 C44  C45
CONECT      C45    4 O12  H38  H39  H40
CONECT      C43    3 C44  O11  C41
CONECT      O11    1 C43
CONECT      C41    4 C43  C42  C40  H41
CONECT      C42    4 C41  H42  H43  H44
CONECT      C40    4 C41  C38  H45  H46
CONECT      C38    4 C40  C39  C37  H47
CONECT      C39    4 C38  H48  H49  H50
CONECT      C37    3 C38  C36  H51
CONECT      C36    3 C37  C35  H52
CONECT      C35    3 C36  C34  H53
CONECT      C34    3 C35  C33  H54
CONECT      C33    3 C34  C31  H55
CONECT      C31    3 C33  C32  C29
CONECT      C32    4 C31  H56  H57  H58
CONECT      C29    4 C31  O10  C28  H59
CONECT      O10    2 C29  C30
CONECT      C30    4 O10  H60  H61  H62
CONECT      C28    4 C29  C23  H63  H64
CONECT      C23    4 C28  O8   C24  H65
CONECT      O8     2 C23  C22
CONECT      C24    4 C23  C25  H66  H67
CONECT      C25    4 C24  C26  H68  H69
CONECT      C26    4 C25  C27  C22  H70
CONECT      C27    4 C26  H71  H72  H73
CONECT      C22    4 O8   C26  O9   C21
CONECT      O9     2 C22  H74
CONECT      C21    3 C22  O7   C20
CONECT      O7     1 C21
CONECT      C20    3 C21  O6   N
CONECT      O6     1 C20
CONECT      N      3 C20  C15  C19
CONECT      C15    4 N    C14  C16  H75
CONECT      C14    3 C15  O5   O4
CONECT      O5     1 C14
CONECT      O4     2 C13  C14
CONECT      C19    4 N    C18  H76  H77
CONECT      C18    4 C19  C17  H78  H79
CONECT      C17    4 C18  C16  H80  H81
CONECT      C16    4 C15  C17  H82  H83
CONECT      H1     1 C53
CONECT      H2     1 C53
CONECT      H3     1 C13
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 O1
CONECT      H27    1 C50
CONECT      H28    1 C51
CONECT      H29    1 C51
CONECT      H30    1 C51
CONECT      H31    1 C49
CONECT      H32    1 C48
CONECT      H33    1 C48
CONECT      H34    1 C48
CONECT      H35    1 C46
CONECT      H36    1 O13
CONECT      H37    1 C44
CONECT      H38    1 C45
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C42
CONECT      H44    1 C42
CONECT      H45    1 C40
CONECT      H46    1 C40
CONECT      H47    1 C38
CONECT      H48    1 C39
CONECT      H49    1 C39
CONECT      H50    1 C39
CONECT      H51    1 C37
CONECT      H52    1 C36
CONECT      H53    1 C35
CONECT      H54    1 C34
CONECT      H55    1 C33
CONECT      H56    1 C32
CONECT      H57    1 C32
CONECT      H58    1 C32
CONECT      H59    1 C29
CONECT      H60    1 C30
CONECT      H61    1 C30
CONECT      H62    1 C30
CONECT      H63    1 C28
CONECT      H64    1 C28
CONECT      H65    1 C23
CONECT      H66    1 C24
CONECT      H67    1 C24
CONECT      H68    1 C25
CONECT      H69    1 C25
CONECT      H70    1 C26
CONECT      H71    1 C27
CONECT      H72    1 C27
CONECT      H73    1 C27
CONECT      H74    1 O9
CONECT      H75    1 C15
CONECT      H76    1 C19
CONECT      H77    1 C19
CONECT      H78    1 C18
CONECT      H79    1 C18
CONECT      H80    1 C17
CONECT      H81    1 C17
CONECT      H82    1 C16
CONECT      H83    1 C16
END   
HET    E53            151
HETSYN     E53 (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,
HETSYN   2 E53 35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-met
HETSYN   3 E53 hoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,2
HETSYN   4 E53 3,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-aza
HETSYN   5 E53 tricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetra
HETSYN   6 E53 ene-2,3,10,14,20-pentone
HETNAM     E53 Everolimus
FORMUL      E53    C53 H83 N1 O14

RESIDUE   E55    215
CONECT      CAB    4 CAT HAB1 HAB2 HAB3
CONECT      CAT    4 CAB  CAZ HAT1 HAT2
CONECT      CAZ    4 CAT  CBF HAZ1 HAZ2
CONECT      CBF    4 CAZ  CBJ HBF1 HBF2
CONECT      CBJ    4 CBF  CBM HBJ1 HBJ2
CONECT      CBM    4 CBJ  CBP HBM1 HBM2
CONECT      CBP    4 CBM  CBR HBP1 HBP2
CONECT      CBR    4 CBP  CBU HBR1 HBR2
CONECT      CBU    4 CBR  CBY HBU1 HBU2
CONECT      CBY    4 CBU  CCD HBY1 HBY2
CONECT      CCD    4 CBY  CCV HCD1 HCD2
CONECT      CCV    3 CCD  OAG  CCH
CONECT      OAG    1 CCV
CONECT      CCH    4 CCV  CCX HCH1 HCH2
CONECT      CCX    3 CCH  OAI  N2
CONECT      OAI    1 CCX
CONECT      N2     3 CCX  C2   HN2
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   CCB
CONECT      CCB    4 O3   CBX HCB1 HCB2
CONECT      CBX    4 CCB  CBT HBX1 HBX2
CONECT      CBT    4 CBX  CBQ HBT1 HBT2
CONECT      CBQ    4 CBT  CBN HBQ1 HBQ2
CONECT      CBN    4 CBQ  CBK HBN1 HBN2
CONECT      CBK    4 CBN  CBG HBK1 HBK2
CONECT      CBG    4 CBK  CBA HBG1 HBG2
CONECT      CBA    4 CBG  CAU HBA1 HBA2
CONECT      CAU    4 CBA  CAC HAU1 HAU2
CONECT      CAC    4 CAU HAC1 HAC2 HAC3
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   PDJ
CONECT      PDJ    4 O1   OAM  OAN  OAJ
CONECT      OAM    2 PDJ  HAM
CONECT      OAN    2 PDJ  HAN
CONECT      OAJ    1 PDJ
CONECT      O5     2 C1   C5
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   CDC
CONECT      CDC    4 O6   OCR  CDE  HDC
CONECT      OCR    2 CDC  CDB
CONECT      CDB    4 OCR  CCI  CDI  HDB
CONECT      CCI    4 CDB  OCM HCI1 HCI2
CONECT      OCM    2 CCI  CAE
CONECT      CAE    4 OCM HAE1 HAE2 HAE3
CONECT      CDI    4 CDB  OCU  CDH  HDI
CONECT      OCU    2 CDI  PDK
CONECT      PDK    4 OCU  OAO  OAP  OAK
CONECT      OAO    2 PDK  HAO
CONECT      OAP    2 PDK  HAP
CONECT      OAK    1 PDK
CONECT      CDH    4 CDI  OCP  CDE  HDH
CONECT      OCP    2 CDH  CCC
CONECT      CCC    4 OCP  CCG HCC1 HCC2
CONECT      CCG    4 CCC  CCY HCG1 HCG2
CONECT      CCY    4 CCG  OCN  CCF  HCY
CONECT      OCN    2 CCY  CAF
CONECT      CAF    4 OCN HAF1 HAF2 HAF3
CONECT      CCF    4 CCY  CCA HCF1 HCF2
CONECT      CCA    4 CCF  CBW HCA1 HCA2
CONECT      CBW    4 CCA  CBH HBW1 HBW2
CONECT      CBH    4 CBW  CBB HBH1 HBH2
CONECT      CBB    4 CBH  CAV HBB1 HBB2
CONECT      CAV    4 CBB  CAD HAV1 HAV2
CONECT      CAD    4 CAV HAD1 HAD2 HAD3
CONECT      CDE    4 CDC  CDH  NCK  HDE
CONECT      NCK    3 CDE  CCW  HCK
CONECT      CCW    3 NCK  OAH  CCE
CONECT      OAH    1 CCW
CONECT      CCE    4 CCW  CBZ HCE1 HCE2
CONECT      CBZ    4 CCE  CBV HBZ1 HBZ2
CONECT      CBV    4 CBZ  CBS HBV1 HBV2
CONECT      CBS    4 CBV  CBO HBS1 HBS2
CONECT      CBO    4 CBS  CBL HBO1 HBO2
CONECT      CBL    4 CBO  CBI HBL1 HBL2
CONECT      CBI    4 CBL  CBD HBI1 HBI2
CONECT      CBD    4 CBI  CAX HBD1 HBD2
CONECT      CAX    4 CBD  CAR HAX1 HAX2
CONECT      CAR    3 CAX  CAQ  HAR
CONECT      CAQ    3 CAR  CAW  HAQ
CONECT      CAW    4 CAQ  CBC HAW1 HAW2
CONECT      CBC    4 CAW  CBE HBC1 HBC2
CONECT      CBE    4 CBC  CAY HBE1 HBE2
CONECT      CAY    4 CBE  CAS HAY1 HAY2
CONECT      CAS    4 CAY  CAA HAS1 HAS2
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCE1    1 CCE
CONECT     HCE2    1 CCE
CONECT      HCK    1 NCK
CONECT      HDE    1 CDE
CONECT      HDC    1 CDC
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
xxCONECT      HAM    1 OAM
xxCONECT      HAN    1 OAN
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H3     1 C3
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HDB    1 CDB
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HDI    1 CDI
xxCONECT      HAO    1 OAO
xxCONECT      HAP    1 OAP
CONECT      HDH    1 CDH
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCG1    1 CCG
CONECT     HCG2    1 CCG
CONECT      HCY    1 CCY
CONECT     HCF1    1 CCF
CONECT     HCF2    1 CCF
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
END   
HET    E55            215
HETSYN     E55 E5564; ERITORAN
HETNAM     E55 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL
HETNAM   2 E55 ]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPH
HETNAM   3 E55 ONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO
HETNAM   4 E55 ]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE
FORMUL      E55    C66 H126 N2 O19 P2

RESIDUE   E56     47
CONECT      C16    3 C15  C17  H1
CONECT      C19    2 C17  N20
CONECT      C02    3 C03  C23  CL1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C21  N05
CONECT      C07    3 C08  C21  N06
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C08  N10  H3
CONECT      C12    3 C08  N11  H4
CONECT      C13    3 C14  C18  N11
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C16  C14  H6
CONECT      C17    3 C16  C19  C18
CONECT      C18    3 C13  C17  H7
CONECT      C21    3 C04  C07  C22
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C02  C22  N24
CONECT      C25    4 C26  C29  N24  H9
CONECT      C26    4 C25  C27  H10  H11
CONECT      C27    4 C26  N28  H12  H13
CONECT      C29    4 C25  N28  H14  H15
CONECT      N05    3 C04  N06  H16
CONECT      N06    2 C07  N05
CONECT      N10    2 C09  N11
CONECT      N11    3 C12  C13  N10
CONECT      N20    1 C19
CONECT      N24    3 C23  C25  H17
CONECT      N28    3 C27  C29  H18
CONECT      CL1    1 C02
CONECT      H1     1 C16
CONECT      H2     1 C03
CONECT      H3     1 C09
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 N05
CONECT      H17    1 N24
CONECT      H18    1 N28
END   
HET    E56             47
HETNAM     E56 3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-in
HETNAM   2 E56 dazol-3-yl]pyrazol-1-yl]benzenecarbonitrile
FORMUL      E56    C21 H18 Cl1 N7

RESIDUE   E57     57
CONECT      O1     1 C8
CONECT      C8     3 O1   N1   C9
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C22  C3   H1
CONECT      C22    4 C7   O3   H25  H24
CONECT      O3     2 C22  H26
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C2   C6   CL
CONECT      CL     1 C1
CONECT      C9     3 C8   C12  N2
CONECT      C12    3 C9   C11  H10
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  N2   H9
CONECT      N2     3 C9   C10  H2
CONECT      C13    3 C11  C16  N3
CONECT      C16    3 C13  C17  C15
CONECT      C17    4 C16  H12  H14  H13
CONECT      C15    3 C16  N4   H11
CONECT      N4     2 C15  C14
CONECT      C14    3 N4   N3   N5
CONECT      N3     2 C13  C14
CONECT      N5     3 C14  C18  H15
CONECT      C18    4 N5   C21  C19  H3
CONECT      C21    4 C18  O2   H21  H22
CONECT      O2     2 C21  H23
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  H19  H20  H18
CONECT      H8     1 N1
CONECT      H1     1 C7
CONECT      H25    1 C22
CONECT      H24    1 C22
CONECT      H26    1 O3
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H10    1 C12
CONECT      H9     1 C10
CONECT      H2     1 N2
CONECT      H12    1 C17
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H11    1 C15
CONECT      H15    1 N5
CONECT      H3     1 C18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 O2
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H18    1 C20
END   
HET    E57             57
HETNAM     E57 N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-
HETNAM   2 E57 1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-p
HETNAM   3 E57 yrrole-2-carboxamide
FORMUL      E57    C22 H26 Cl1 N5 O3

RESIDUE   E58     34
CONECT      CAB    3 CAC  NAF  OAA
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAI  OAA
CONECT      CAI    3 CAE  OAJ  OAK
CONECT      CAL    3 CAM  CAQ  OAK
CONECT      CAM    3 CAL  CAN  OAR
CONECT      CAN    3 CAM  CAO  H3
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  H4
CONECT      CAQ    3 CAL  CAP  H5
CONECT      CAS    4 OAR  H6   H7   H8
CONECT      CAT    3 CAO  OAU  OAV
CONECT      CAW    4 OAV  H9   H10  H11
CONECT      NAF    3 CAB  OAG  OAH
CONECT      OAA    2 CAB  CAE
CONECT      OAG    1 NAF
CONECT      OAH    1 NAF
CONECT      OAJ    1 CAI
CONECT      OAK    2 CAI  CAL
CONECT      OAR    2 CAM  CAS
CONECT      OAU    1 CAT
CONECT      OAV    2 CAT  CAW
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAN
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAW
END   
HET    E58             34
HETNAM     E58 (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-car
HETNAM   2 E58 boxylate
FORMUL      E58    C14 H11 N1 O8

RESIDUE   E59     35
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   O7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   S9
CONECT      O7     1 C2
CONECT      C8     4 C4   H8   H8A  H8B
CONECT      S9     2 C6   C10
CONECT      C10    4 S9   C11  H10 H10A
CONECT      C11    3 C10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C16  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19 HN22 HN2A
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    E59             35
HETNAM     E59 4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]
HETNAM   2 E59 acetyl}benzenesulfonamide
FORMUL      E59    C13 H13 N3 O4 S2

RESIDUE   E5A     80
CONECT      C2     4 C4   C73  N1   H1
CONECT      C4     3 C2   N5   O72
CONECT      C12    3 C13  C20  C9
CONECT      C15    3 C13  C16  O22
CONECT      C18    3 C16  C20  H2
CONECT      C13    3 C12  C15  H3
CONECT      C16    3 C15  C18  H4
CONECT      C20    3 C12  C18  H5
CONECT      C23    4 C26  O22  H6   H7
CONECT      C26    4 C23  C29  H8   H9
CONECT      C29    4 C26  C32  H10  H11
CONECT      C32    4 C29  C35  H12  H13
CONECT      C35    4 C32  C38  H14  H15
CONECT      C38    3 C35  N1   O39
CONECT      C40    4 C44  C7   O42  H16
CONECT      C44    4 C40  N47  H17  H18
CONECT      C49    4 C52  N47  H19  H20
CONECT      C52    3 C49  C53  C60
CONECT      C53    3 C52  C55  H21
CONECT      C55    3 C53  C56  C62
CONECT      C56    3 C55  C58  H22
CONECT      C58    3 C56  C60  H23
CONECT      C60    3 C52  C58  H24
CONECT      C62    4 C55  C64  C68  H25
CONECT      C64    4 C62  H26  H27  H28
CONECT      C68    4 C62  H29  H30  H31
CONECT      C7     4 C40  C9   N5   H32
CONECT      C73    4 C2   H33  H34  H35
CONECT      C77    4 N1   H36  H37  H38
CONECT      C9     4 C12  C7   H39  H40
CONECT      N1     3 C2   C38  C77
CONECT      N47    3 C44  C49  H41
CONECT      N5     3 C4   C7   H43
CONECT      O22    2 C15  C23
CONECT      O39    1 C38
CONECT      O42    2 C40  H44
CONECT      O72    1 C4
CONECT      H1     1 C2
CONECT      H2     1 C18
CONECT      H3     1 C13
CONECT      H4     1 C16
CONECT      H5     1 C20
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C40
CONECT      H17    1 C44
CONECT      H18    1 C44
CONECT      H19    1 C49
CONECT      H20    1 C49
CONECT      H21    1 C53
CONECT      H22    1 C56
CONECT      H23    1 C58
CONECT      H24    1 C60
CONECT      H25    1 C62
CONECT      H26    1 C64
CONECT      H27    1 C64
CONECT      H28    1 C64
CONECT      H29    1 C68
CONECT      H30    1 C68
CONECT      H31    1 C68
CONECT      H32    1 C7
CONECT      H33    1 C73
CONECT      H34    1 C73
CONECT      H35    1 C73
CONECT      H36    1 C77
CONECT      H37    1 C77
CONECT      H38    1 C77
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H41    1 N47
CONECT      H43    1 N5
CONECT      H44    1 O42
END   
HET    E5A             80
HETNAM     E5A (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl
HETNAM   2 E5A ]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicy
HETNAM   3 E5A clo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione
FORMUL      E5A    C30 H43 N3 O4

RESIDUE   E5B     57
CONECT      C20    3 C21  C19  H1
CONECT      C28    3 C27  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C27    3 C28  C22  H4
CONECT      C19    3 C20  C28  C18
CONECT      C22    3 C21  C27  C23
CONECT      C16    3 N15  N29  N17
CONECT      C4     3 N15  N3   N5
CONECT      C14    3 C6   C2   H5
CONECT      C6     3 C14  C7   N5
CONECT      C2     3 C14  N3   O1
CONECT      C9     4 C10  N8   H6   H7
CONECT      C13    4 C12  N8   H8   H9
CONECT      C10    4 C9   O11  H10  H11
CONECT      C12    4 C13  O11  H12  H13
CONECT      C24    4 C23  H14  H15  H16
CONECT      C25    4 C23  H17  H18  H19
CONECT      C26    4 C23  H20  H21  H22
CONECT      C18    4 C19  N17  H23  H24
CONECT      C7     4 C6   N8   H25  H26
CONECT      C23    4 C22  C24  C25  C26
CONECT      N15    2 C16  C4
CONECT      N29    2 C16  N3
CONECT      N3     3 C4   C2   N29
CONECT      N5     3 C4   C6   H27
CONECT      N17    3 C16  C18  H28
CONECT      N8     3 C9   C13  C7
CONECT      O1     1 C2
CONECT      O11    2 C10  C12
CONECT      H1     1 C20
CONECT      H2     1 C28
CONECT      H3     1 C21
CONECT      H4     1 C27
CONECT      H5     1 C14
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 N5
CONECT      H28    1 N17
END   
HET    E5B             57
HETNAM     E5B (8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholi
HETNAM   2 E5B n-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
FORMUL      E5B    C21 H28 N6 O2

RESIDUE   E5C     45
CONECT      N      3 C7   C8   C9
CONECT      C      3 O    C1   C15
CONECT      O      2 C    H2
CONECT      C1     3 C    C2   H3
CONECT      C10    4 C11  C9   H4   H5
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C11  C13  C8   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    3 C    C16  C4
CONECT      C16    3 C15  O2   O3
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C15  C3   C5
CONECT      C5     4 C4   C6   H15  H16
CONECT      C6     4 C5   C7   O2   H17
CONECT      C7     4 N    C6   H18  H19
CONECT      C8     4 N    C12  H20  H21
CONECT      C9     4 N    C10  H22  H23
CONECT      O1     2 C2   H24
CONECT      O2     2 C16  C6
CONECT      O3     1 C16
CONECT      H2     1 O
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 O1
END   
HET    E5C             45
HETNAM     E5C (3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxi
HETNAM   2 E5C danyl)-3,4-dihydroisochromen-1-one
FORMUL      E5C    C17 H23 N1 O4

RESIDUE   E5D     82
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      C4     4 C5   N3   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C10    4 C9   H14  H15  H16
CONECT      C11    4 C12  C9   H17  H18
CONECT      C12    4 C11  N13  C24  H19
CONECT      N13    3 C12  C14  H20
CONECT      C18    3 C17  C19  C22
CONECT      C14    3 N13  C16  O15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C18  C16  H21
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C16  C20  H24
CONECT      C22    3 C18  N3   O23
CONECT      C24    4 C12  C26  O25  H25
CONECT      C26    4 C24  N27  H26  H27
CONECT      C28    4 C29  N27  H28  H29
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C35
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C32  C34  H32
CONECT      C34    3 C29  C33  H33
CONECT      C35    4 C31  C36  C37  H34
CONECT      C36    4 C35  H35  H36  H37
CONECT      C37    4 C35  H38  H39  H40
CONECT      C7     4 C6   C8   H41  H42
CONECT      C9     4 C8   C10  C11  H43
CONECT      N27    3 C26  C28  H44
CONECT      N3     3 C2   C4   C22
CONECT      O15    1 C14
CONECT      O23    1 C22
CONECT      O25    2 C24  H46
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 N13
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C36
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C7
CONECT      H42    1 C7
CONECT      H43    1 C9
CONECT      H44    1 N27
CONECT      H46    1 O25
END   
HET    E5D             82
HETNAM     E5D (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl
HETNAM   2 E5D )phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[
HETNAM   3 E5D 12.3.1]octadeca-1(18),14,16-triene-2,13-dione
FORMUL      E5D    C31 H45 N3 O3

RESIDUE   E5E     24
CONECT      OAC    2 CAJ HOAC
CONECT      CAJ    3 OAC  CAG  CAI
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAI    3 CAJ  OAB  CAE
CONECT      OAB    2 CAI HOAB
CONECT      CAE    3 CAI  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAG  CAF  CAL
CONECT      CAL    4 CAK  OAD  CAH  HAL
CONECT      OAD    2 CAL HOAD
CONECT      CAH    4 CAL  NAA  HAH HAHA
CONECT      NAA    4 CAH HNAA HNAB HNAC
CONECT     HOAC    1 OAC
CONECT      HAG    1 CAG
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HOAD    1 OAD
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAA
END   
HET    E5E             24
HETNAM     E5E Noradrenaline
FORMUL      E5E    C8 H12 N1 O3 1+

RESIDUE   E5G     40
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C15
CONECT      C15    4 O1   C14  H12  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 C14  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C11    4 C12  O11  H20  H21
CONECT      O11    2 C11  H22
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 O11
END   
HET    E5G             40
HETSYN     E5G 5-hydroxypentyl alpha-D-glucoside; 5-hydroxypentyl D-gl
HETSYN   2 E5G ucoside; 5-hydroxypentyl glucoside
HETNAM     E5G 5-hydroxypentyl alpha-D-glucopyranoside
FORMUL      E5G    C11 H22 O7

RESIDUE   E5H     54
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C13
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  H2   H3
CONECT      C05    4 C04  C06  H4   H5
CONECT      C06    4 C05  N07  H6   H7
CONECT      N07    3 C06  C08  C12
CONECT      C08    4 N07  C09  H9   H10
CONECT      C09    4 C08  C10  H11  H12
CONECT      C10    4 C09  C11  H13  H14
CONECT      C11    4 C10  C12  H15  H16
CONECT      C12    4 N07  C11  H17  H18
CONECT      C13    4 C02  O14  H19  H20
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C26
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C1   C5
CONECT      C25    3 C18  C26  H26
CONECT      C26    3 C15  C25  H27
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      C1     3 C19  C2   H8
CONECT      C2     3 C1   C3   H23
CONECT      C3     3 C2   C4   H24
CONECT      C4     3 C3   C5   H25
CONECT      C5     3 C19  C4   H28
CONECT      H8     1 C1
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H28    1 C5
END   
HET    E5H             54
HETNAM     E5H 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethana
HETNAM   2 E5H mide
FORMUL      E5H    C22 H28 N2 O2

RESIDUE   E5J     70
CONECT      C4     4 N1   C2   H1   H2
CONECT      C14    3 P1   C16  C20
CONECT      C5     4 N1   C3   H3   H4
CONECT      C6     3 C9   C10  N1
CONECT      C11    3 C9   C13  O1
CONECT      C7     4 N2   H5   H6   H7
CONECT      C8     4 N2   H8   H9   H10
CONECT      C9     3 C6   C11  H11
CONECT      C10    3 C6   C12  H12
CONECT      C12    3 C10  C13  H13
CONECT      C13    3 C11  C12  N3
CONECT      N1     3 C4   C5   C6
CONECT      N2     3 C7   C8   C1
CONECT      C3     4 C5   C1   H15  H16
CONECT      N3     3 C13  C15  H17
CONECT      CL1    1 C25
CONECT      P1     4 C14  O2   C18  C19
CONECT      O1     2 C11  C17
CONECT      O2     1 P1
CONECT      N4     3 C16  C21  H18
CONECT      N5     2 C15  C21
CONECT      N6     2 C15  C26
CONECT      C1     4 N2   C3   C2   H19
CONECT      C2     4 C4   C1   H20  H21
CONECT      C15    3 N3   N5   N6
CONECT      C16    3 C14  N4   C22
CONECT      C17    4 O1   H22  H23  H24
CONECT      C18    4 P1   H25  H26  H27
CONECT      C19    4 P1   H28  H29  H30
CONECT      C20    3 C14  C23  H31
CONECT      C21    3 N4   N5   C25
CONECT      C22    3 C16  C24  H32
CONECT      C23    3 C20  C24  H33
CONECT      C24    3 C22  C23  H34
CONECT      C25    3 CL1  C21  C26
CONECT      C26    3 N6   C25  H35
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 N3
CONECT      H18    1 N4
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C26
END   
HET    E5J             70
HETNAM     E5J 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-me
HETNAM   2 E5J thoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimid
HETNAM   3 E5J ine-2,4-diamine
FORMUL      E5J    C26 H34 Cl1 N6 O2 P1

RESIDUE   E5K     67
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C17
CONECT      N03    3 C02  C04  C06
CONECT      C04    4 N03  C05  H1   H2
CONECT      C05    4 C04  C08  H3   H4
CONECT      C06    4 N03  C07  H5   H6
CONECT      C07    4 C06  C08  H7   H8
CONECT      C08    4 C05  C07  N09  H9
CONECT      N09    3 C08  C10  C16
CONECT      C10    4 N09  C11  H11  H12
CONECT      C11    4 C10  N12  H13  H14
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14  H16  H17
CONECT      C14    4 C13  H18  H19  H20
CONECT      C15    4 N12  C16  H21  H22
CONECT      C16    4 N09  C15  H23  H24
CONECT      C17    4 C02  O18  H25  H26
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C32
CONECT      C20    3 C19  C21  H27
CONECT      C21    3 C20  C22  H28
CONECT      C22    3 C21  C23  C31
CONECT      C23    3 C22  C1   C5
CONECT      C31    3 C22  C32  H32
CONECT      C32    3 C19  C31  H33
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      C1     3 C23  C2   H10
CONECT      C2     3 C1   C3   H15
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H29
CONECT      C5     3 C23  C4   H30
CONECT      O1     2 C3   C7
CONECT      C7     4 O1   H31  H34  H35
CONECT      H10    1 C1
CONECT      H15    1 C2
CONECT      H29    1 C4
CONECT      H30    1 C5
CONECT      H31    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C7
END   
HET    E5K             67
HETNAM     E5K 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-met
HETNAM   2 E5K hoxyphenyl)phenoxy]ethanone
FORMUL      E5K    C26 H35 N3 O3

RESIDUE   E5L     67
CONECT      N      3 C    C3   H1
CONECT      C      3 N    C1   C2
CONECT      O      2 C1   C12
CONECT      C1     3 C    O    C6
CONECT      C10    4 C4   H2   H3   H4
CONECT      C11    4 C15  C8   H5   H6
CONECT      C12    4 O    H7   H8   H9
CONECT      C13    4 O1   H10  H11  H12
CONECT      C14    4 O2   H13  H14  H15
CONECT      C15    4 C11  C16  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C20  H24  H25
CONECT      C2     3 C    C7   O1
CONECT      C20    4 C19  C21  H26  H27
CONECT      C21    4 C20  C22  H28  H29
CONECT      C22    4 C21  H30  H31  H32
CONECT      C3     3 N    C4   O3
CONECT      C4     4 C10  C3   C8   C9
CONECT      C5     3 C6   C7   O2
CONECT      C6     3 C1   C5   H33
CONECT      C7     3 C2   C5   H34
CONECT      C8     4 C11  C4   H35  H36
CONECT      C9     4 C4   H37  H38  H39
CONECT      O1     2 C13  C2
CONECT      O2     2 C14  C5
CONECT      O3     1 C3
CONECT      H1     1 N
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H38    1 C9
CONECT      H39    1 C9
END   
HET    E5L             67
HETNAM     E5L 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
FORMUL      E5L    C23 H39 N1 O4

RESIDUE   E5M     39
CONECT      C4     3 C5   C3   N4
CONECT      C14    3 C13  C15  F1
CONECT      C5     3 C4   N3   N5
CONECT      C6     3 C7   N4   O1
CONECT      C11    3 C12  C1   H1
CONECT      C7     4 C6   C10  N5   H2
CONECT      C8     4 N4   H3   H4   H5
CONECT      C9     4 N5   H6   H7   H8
CONECT      C10    4 C7   H9   H10  H11
CONECT      C12    3 C11  C13  F2
CONECT      C13    3 C14  C12  O2
CONECT      N1     3 C1   C2   H12
CONECT      N2     2 C3   C2
CONECT      C3     3 C4   N2   H13
CONECT      N3     2 C5   C2
CONECT      C1     3 C11  N1   C15
CONECT      C2     3 N1   N2   N3
CONECT      N4     3 C4   C6   C8
CONECT      N5     3 C5   C7   C9
CONECT      O1     1 C6
CONECT      C15    3 C14  C1   H14
CONECT      F1     1 C14
CONECT      O2     2 C13  H15
CONECT      F2     1 C12
CONECT      H1     1 C11
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N1
CONECT      H13    1 C3
CONECT      H14    1 C15
CONECT      H15    1 O2
END   
HET    E5M             39
HETNAM     E5M (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trim
HETNAM   2 E5M ethyl-7,8-dihydropteridin-6(5H)-one
FORMUL      E5M    C15 H15 F2 N5 O2

RESIDUE   E5N     20
CONECT      O42    2 C4   H1
CONECT      O41    1 C4
CONECT      C4     3 O42  O41  C41
CONECT      C41    4 C4   C32  H2   H3
CONECT      C32    4 C41  C31  H4   H5
CONECT      C3     3 O31  O32  C31
CONECT      O31    1 C3
CONECT      O32    2 C3   H6
CONECT      C22    4 C31  H7   H8   H9
CONECT      C31    4 C32  C3   C22  H10
CONECT      H1     1 O42
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 O32
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C31
END   
HET    E5N             20
HETNAM     E5N (2~{R})-2-methylpentanedioic acid
FORMUL      E5N    C6 H10 O4

RESIDUE   E5O     35
CONECT      C4     3 N4   C3   C7
CONECT      N4     3 C4   C1   CU
CONECT      C1     3 N4   C2   H1
CONECT      C2     3 C1   N5   H2
CONECT      N5     2 C2   C3
CONECT      C3     3 C4   N5   C5
CONECT      C5     4 C3   C6   H3   H4
CONECT      C6     4 C5   H5   H6   H7
CONECT      C7     3 C4   N1   C8
CONECT      N1     3 C7   N2   CU
CONECT      C8     4 C7   H8   H9   H10
CONECT      N2     2 N1   C9
CONECT      CU     4 N4   N1   S    BR1
CONECT      C9     3 N2   S    N3
CONECT      S      2 CU   C9
CONECT      N3     3 C9   C10  C11
CONECT      C10    4 N3   H11  H12  H13
CONECT      C11    4 N3   H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      BR1    1 CU
END   
HET    E5O             35
HETNAM     E5O 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4}
HETNAM   2 E5O ,5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,
HETNAM   3 E5O 6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
FORMUL      E5O    C11 H16 Br1 Cu1 N5 S1

RESIDUE   E5P     98
CONECT      C3     4 C5   C67  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     4 C5   C10  C63  H4
CONECT      C10    4 C8   C13  H5   H6
CONECT      C13    4 C10  C16  H7   H8
CONECT      C16    4 C13  C19  H9   H10
CONECT      C19    4 C16  C22  H11  H12
CONECT      C22    4 C19  N25  H13  H14
CONECT      C26    3 C27  N25  O45
CONECT      C27    3 C26  C28  C34
CONECT      C28    3 C27  C30  H15
CONECT      C30    3 C28  C31  C43
CONECT      C31    3 C30  C33  H16
CONECT      C33    3 C31  C34  C36
CONECT      C34    3 C27  C33  H17
CONECT      C36    3 C33  N37  O42
CONECT      C38    3 C40  N37  H18
CONECT      C40    3 C38  O42  H19
CONECT      C43    3 C30  N1   O44
CONECT      C46    4 C48  C52  N25  H20
CONECT      C48    4 C46  H21  H22  H23
CONECT      C52    3 C46  C53  C61
CONECT      C53    3 C52  C55  H24
CONECT      C55    3 C53  C57  H25
CONECT      C57    3 C55  C59  H26
CONECT      C59    3 C57  C61  H27
CONECT      C61    3 C52  C59  H28
CONECT      C63    4 C8   H29  H30  H31
CONECT      C67    4 C3   C71  O69  H32
CONECT      C71    4 C67  N74  H33  H34
CONECT      C76    4 C79  N74  H35  H36
CONECT      C79    3 C76  C80  C87
CONECT      C80    3 C79  C82  H37
CONECT      C82    3 C80  C83  C89
CONECT      C83    3 C82  C85  H38
CONECT      C85    3 C83  C87  H39
CONECT      C87    3 C79  C85  H40
CONECT      C89    4 C82  C91  C95  H41
CONECT      C91    4 C89  H42  H43  H44
CONECT      C95    4 C89  H45  H46  H47
CONECT      N1     3 C3   C43  H48
CONECT      N25    3 C22  C26  C46
CONECT      N37    2 C36  C38
CONECT      N74    3 C71  C76  H49
CONECT      O42    2 C36  C40
CONECT      O44    1 C43
CONECT      O45    1 C26
CONECT      O69    2 C67  H51
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C28
CONECT      H16    1 C31
CONECT      H17    1 C34
CONECT      H18    1 C38
CONECT      H19    1 C40
CONECT      H20    1 C46
CONECT      H21    1 C48
CONECT      H22    1 C48
CONECT      H23    1 C48
CONECT      H24    1 C53
CONECT      H25    1 C55
CONECT      H26    1 C57
CONECT      H27    1 C59
CONECT      H28    1 C61
CONECT      H29    1 C63
CONECT      H30    1 C63
CONECT      H31    1 C63
CONECT      H32    1 C67
CONECT      H33    1 C71
CONECT      H34    1 C71
CONECT      H35    1 C76
CONECT      H36    1 C76
CONECT      H37    1 C80
CONECT      H38    1 C83
CONECT      H39    1 C85
CONECT      H40    1 C87
CONECT      H41    1 C89
CONECT      H42    1 C91
CONECT      H43    1 C91
CONECT      H44    1 C91
CONECT      H45    1 C95
CONECT      H46    1 C95
CONECT      H47    1 C95
CONECT      H48    1 N1
CONECT      H49    1 N74
CONECT      H51    1 O69
END   
HET    E5P             98
HETNAM     E5P (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]
HETNAM   2 E5P methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1
HETNAM   3 E5P R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(1
HETNAM   4 E5P 8),14,16-triene-2,13-dione
FORMUL      E5P    C40 H50 N4 O4

RESIDUE   E5Q     38
CONECT      C4     4 C1   H1   H2   H3
CONECT      C14    3 C13  N2   H4
CONECT      C5     4 C3   H5   H6   H7
CONECT      C6     3 C11  C7   C2
CONECT      C11    3 C6   C10  H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C11  C9   O2
CONECT      C12    4 C8   C13  O3   H11
CONECT      C13    3 C14  C12  C17
CONECT      N1     2 C3   O1
CONECT      N2     2 C14  C15
CONECT      C3     3 C5   N1   C2
CONECT      O1     2 N1   C1
CONECT      C1     3 C4   O1   C2
CONECT      C2     3 C6   C3   C1
CONECT      O2     2 C10  H12
CONECT      O3     2 C12  H13
CONECT      C15    3 N2   C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C13  C16  H16
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C14
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C11
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 O2
CONECT      H13    1 O3
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
END   
HET    E5Q             38
HETNAM     E5Q 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyr
HETNAM   2 E5Q idin-3-yl)methyl]phenol
FORMUL      E5Q    C17 H16 N2 O3

RESIDUE   E5R     42
CONECT      N      3 C13  C7   C8
CONECT      C      3 O    C1   C14
CONECT      O      2 C    H2
CONECT      C1     3 C    C2   H3
CONECT      C10    4 C11  C9   H4   H5
CONECT      C11    4 C10  C12  C13  H6
CONECT      C12    4 C11  H7   H8   H9
CONECT      C13    4 N    C11  H10  H11
CONECT      C14    3 C    C15  C4
CONECT      C15    3 C14  O2   O3
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C14  C3   C5
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     4 C5   C7   O2   H15
CONECT      C7     4 N    C6   H16  H17
CONECT      C8     4 N    C9   H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      O1     2 C2   H22
CONECT      O2     2 C15  C6
CONECT      O3     1 C15
CONECT      H2     1 O
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C3
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 O1
END   
HET    E5R             42
HETNAM     E5R (3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(ox
HETNAM   2 E5R idanyl)-3,4-dihydroisochromen-1-one
FORMUL      E5R    C16 H21 N1 O4

RESIDUE   E5S     63
CONECT      CAO    4 CAM  NBD  H1   H2
CONECT      CAM    4 CAO  CBB  H3   H4
CONECT      CBB    4 CAM  CAN  CBF  H5
CONECT      CAN    4 CBB  CAP  H6   H7
CONECT      CAP    4 CAN  NBD  H8   H9
CONECT      NBD    3 CAO  CAP  CAT
CONECT      CAT    4 NBD  CBF  H11  H12
CONECT      CBF    4 CBB  CAT  OAC  CAE
CONECT      OAC    2 CBF  H13
CONECT      CAE    2 CBF  CAD
CONECT      CAD    2 CAE  CAX
CONECT      CAX    3 CAD  CAK  CAZ
CONECT      CAK    3 CAX  CAL  H14
CONECT      CAL    3 CAK  CAY  H15
CONECT      CAY    3 CAL  NBE  NAU
CONECT      NBE    3 CAY  CAS  CAR
CONECT      CAS    4 NBE  CBC  H16  H17
CONECT      CAR    4 NBE  CBA  H18  H19
CONECT      CBA    4 CAR  OAB  CBC  H20
CONECT      OAB    2 CBA  H21
CONECT      CBC    4 CAS  CBA  OAV  H22
CONECT      OAV    2 CBC  CAA
CONECT      CAA    4 OAV  H23  H24  H25
CONECT      NAU    2 CAY  CAZ
CONECT      CAZ    3 CAX  NAU  CAQ
CONECT      CAQ    4 CAZ  CAW  H26  H27
CONECT      CAW    3 CAQ  CAI  CAJ
CONECT      CAI    3 CAW  CAG  H28
CONECT      CAG    3 CAI  CAF  H29
CONECT      CAF    3 CAG  CAH  H30
CONECT      CAH    3 CAF  CAJ  H31
CONECT      CAJ    3 CAW  CAH  H32
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CBB
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 OAC
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CBA
CONECT      H21    1 OAB
CONECT      H22    1 CBC
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAI
CONECT      H29    1 CAG
CONECT      H30    1 CAF
CONECT      H31    1 CAH
CONECT      H32    1 CAJ
END   
HET    E5S             63
HETNAM     E5S (3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrroli
HETNAM   2 E5S din-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan
HETNAM   3 E5S -3-ol
FORMUL      E5S    C26 H31 N3 O3

RESIDUE   E5T     36
CONECT      C4     4 C1   H1   H2   H3
CONECT      C14    4 C13  C15  H4   H5
CONECT      C5     4 C3   H6   H7   H8
CONECT      C6     3 C11  C7   C2
CONECT      C11    3 C6   C10  H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C11  C9   O2
CONECT      C12    4 C8   C13  O3   H12
CONECT      C13    4 C14  C12  C15  H13
CONECT      N1     2 C3   O1
CONECT      C3     3 C5   N1   C2
CONECT      O1     2 N1   C1
CONECT      C1     3 C4   O1   C2
CONECT      C2     3 C6   C3   C1
CONECT      O2     2 C10  H14
CONECT      O3     2 C12  H15
CONECT      C15    4 C14  C13  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C11
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O2
CONECT      H15    1 O3
CONECT      H16    1 C15
CONECT      H17    1 C15
END   
HET    E5T             36
HETNAM     E5T 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-
HETNAM   2 E5T 1,2-oxazol-4-yl)phenol
FORMUL      E5T    C15 H17 N1 O3

RESIDUE   E5U     15
CONECT      C1     3 C2   O7   O8
CONECT      C2     4 C1   C3   O4   H1
CONECT      O6     1 C3
CONECT      C3     3 C2   O6   O5
CONECT      O7     2 C1   H3
CONECT      O8     1 C1
CONECT      O4     2 C2   C41
CONECT      C41    4 O4   H4   H5   H6
CONECT      H1     1 C2
CONECT      H3     1 O7
CONECT      H4     1 C41
CONECT      H5     1 C41
CONECT      H6     1 C41
CONECT      O5     2 C3   H2
CONECT      H2     1 O5
END   
HET    E5U             15
HETNAM     E5U 2-methoxypropanedioic acid
FORMUL      E5U    C4 H6 O5

RESIDUE   E5V     76
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     4 C4   O2   H4   H5
CONECT      C4     4 C3   C5   O9   H6
CONECT      C5     4 C4   N6   H7   H8
CONECT      C8     4 O9   C7   H9   H10
CONECT      O9     2 C4   C8
CONECT      C10    4 C12  C7   O11  H11
CONECT      C12    4 C10  C13  N37  H12
CONECT      C15    3 C14  C16  H13
CONECT      C18    3 C17  C19  O20
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    3 C15  C13  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 C18  C14  H18
CONECT      C21    4 C22  O20  H19  H20
CONECT      C22    4 C21  C23  H21  H22
CONECT      C23    4 C22  C24  H23  H24
CONECT      C24    4 C23  N25  H25  H26
CONECT      C26    3 C27  C34  N25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C32
CONECT      C29    4 C28  O30  H28  H29
CONECT      C31    4 O30  H30  H31  H32
CONECT      C32    3 C28  C33  H33
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C26  C33  H34
CONECT      C35    3 C33  N37  O36
CONECT      C7     4 C8   C10  N6   H35
CONECT      N25    3 C24  C26  H36
CONECT      N37    3 C12  C35  H37
CONECT      N6     3 C5   C7   H38
CONECT      O11    2 C10  H40
CONECT      O2     2 C1   C3
CONECT      O20    2 C18  C21
CONECT      O30    2 C29  C31
CONECT      O36    1 C35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C15
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C7
CONECT      H36    1 N25
CONECT      H37    1 N37
CONECT      H38    1 N6
CONECT      H40    1 O11
END   
HET    E5V             76
HETNAM     E5V (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-
HETNAM   2 E5V 3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyc
HETNAM   3 E5V lo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2
HETNAM   4 E5V -one
FORMUL      E5V    C28 H39 N3 O6

RESIDUE   E5W     43
CONECT      C4     4 C3   H1   H2   H3
CONECT      C14    4 C13  C15  H4   H5
CONECT      C5     4 C1   H6   H7   H8
CONECT      C6     3 C11  C7   C2
CONECT      C11    3 C6   C10  H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C11  C9   O2
CONECT      C12    4 C8   N2   H12  H13
CONECT      C13    4 C14  N2   H14  H15
CONECT      N1     2 C3   O1
CONECT      N2     3 C12  C13  C17
CONECT      C3     3 C4   N1   C2
CONECT      O1     2 N1   C1
CONECT      C1     3 C5   O1   C2
CONECT      C2     3 C6   C3   C1
CONECT      O2     2 C10  H17
CONECT      C15    4 C14  C16  F1   F2
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 N2   C16  H20  H21
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C11
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H17    1 O2
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
END   
HET    E5W             43
HETNAM     E5W 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dim
HETNAM   2 E5W ethyl-1,2-oxazol-4-yl)phenol
FORMUL      E5W    C17 H20 F2 N2 O2

RESIDUE   E5X     19
CONECT      CAD    3 CAF  CAG  CAJ
CONECT      CAE    3 CAH  CAI  CAK
CONECT      CAF    3 CAD  CAH  H1
CONECT      CAG    3 CAD  CAI  H2
CONECT      CAH    3 CAE  CAF  H3
CONECT      CAI    3 CAE  CAG  H4
CONECT      CAJ    4 CAD  OAA  H5   H6
CONECT      CAK    3 CAE  OAB  OAC
CONECT      OAA    2 CAJ  H7
CONECT      OAB    2 CAK  H8
CONECT      OAC    1 CAK
CONECT      H1     1 CAF
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 OAA
CONECT      H8     1 OAB
END   
HET    E5X             19
HETNAM     E5X 4-(hydroxymethyl)benzoic acid
FORMUL      E5X    C8 H8 O3

RESIDUE   E5Y     79
CONECT      C4     3 C5   C18  N3
CONECT      C5     3 C4   C7   H1
CONECT      C8     4 C11  C7   H2   H3
CONECT      C11    4 C8   C14  H4   H5
CONECT      C18    4 C4   N21  H6   H7
CONECT      C14    4 C11  H8   H9   H10
CONECT      C23    4 C26  N21  H11  H12
CONECT      C26    4 C23  C30  O28  H13
CONECT      C30    4 C26  C63  N32  H14
CONECT      C34    3 C35  N32  O79
CONECT      C35    4 C34  C75  N37  H15
CONECT      C38    3 C39  N37  O70
CONECT      C39    4 C38  O42  H16  H17
CONECT      C43    4 C46  O42  H18  H19
CONECT      C46    4 C43  C49  H20  H21
CONECT      C49    4 C46  C52  H22  H23
CONECT      C52    4 C49  C55  H24  H25
CONECT      C55    4 C52  C58  H26  H27
CONECT      C58    4 C55  C61  H28  H29
CONECT      C61    4 C58  C63  C66  H30
CONECT      C63    4 C30  C61  H31  H32
CONECT      C66    4 C61  H33  H34  H35
CONECT      C7     3 C5   C8   N1
CONECT      C71    4 N37  H36  H37  H38
CONECT      C75    4 C35  H39  H40  H41
CONECT      N1     3 C7   N3   H42
CONECT      N21    3 C18  C23  H43
CONECT      N3     2 C4   N1
CONECT      N32    3 C30  C34  H45
CONECT      N37    3 C35  C38  C71
CONECT      O28    2 C26  H46
CONECT      O42    2 C39  C43
CONECT      O70    1 C38
CONECT      O79    1 C34
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C26
CONECT      H14    1 C30
CONECT      H15    1 C35
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C52
CONECT      H25    1 C52
CONECT      H26    1 C55
CONECT      H27    1 C55
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 C61
CONECT      H31    1 C63
CONECT      H32    1 C63
CONECT      H33    1 C66
CONECT      H34    1 C66
CONECT      H35    1 C66
CONECT      H36    1 C71
CONECT      H37    1 C71
CONECT      H38    1 C71
CONECT      H39    1 C75
CONECT      H40    1 C75
CONECT      H41    1 C75
CONECT      H42    1 N1
CONECT      H43    1 N21
CONECT      H45    1 N32
CONECT      H46    1 O28
END   
HET    E5Y             79
HETNAM     E5Y (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-
HETNAM   2 E5Y 3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-dia
HETNAM   3 E5Y zacyclohexadecane-3,6-dione
FORMUL      E5Y    C25 H45 N5 O4

RESIDUE   E5Z     42
CONECT      N1     3 S1   H1   H2
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N2   O3
CONECT      N2     3 C7   C8   H7
CONECT      C8     4 N2   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    3 C9   O4   N3
CONECT      O3     1 C7
CONECT      O4     1 C10
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   C12  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    3 C12  C15  N4
CONECT      C14    3 N4   N5   H15
CONECT      C15    3 C13  N5   H16
CONECT      N4     3 C13  C14  H17
CONECT      N5     2 C14  C15
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 N4
END   
HET    E5Z             42
HETNAM     E5Z ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]
HETNAM   2 E5Z -3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
FORMUL      E5Z    C15 H17 N5 O4 S1

RESIDUE   E60     10
CONECT      CAE    4 CAF  SAA  H1   H3
CONECT      CAF    3 CAE  NAD  OAC
CONECT      CAG    3 NAD  SAA  SAB
CONECT      NAD    3 CAF  CAG  H2
CONECT      OAC    1 CAF
CONECT      SAA    2 CAE  CAG
CONECT      SAB    1 CAG
CONECT      H1     1 CAE
CONECT      H2     1 NAD
CONECT      H3     1 CAE
END   
HET    E60             10
HETNAM     E60 2-sulfanylidene-1,3-thiazolidin-4-one
FORMUL      E60    C3 H3 N1 O1 S2

RESIDUE   E61     85
CONECT      C3     4 C5   C54  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     4 C5   C10  C50  H4
CONECT      C10    4 C8   C13  H5   H6
CONECT      O16    2 C13  C17
CONECT      C13    4 C10  O16  H7   H8
CONECT      C17    4 O16  C20  H9   H10
CONECT      C20    4 C17  C23  H11  H12
CONECT      C23    4 C20  C26  H13  H14
CONECT      C26    4 C23  N29  H15  H16
CONECT      C31    3 C32  C38  N29
CONECT      C32    3 C31  C34  H17
CONECT      C34    3 C32  C35  C48
CONECT      C35    3 C34  C37  H18
CONECT      C37    3 C35  C38  C40
CONECT      C38    3 C31  C37  H19
CONECT      C40    4 C37  O43  H20  H21
CONECT      C44    4 O43  H22  H23  H24
CONECT      C48    3 C34  N1   O49
CONECT      C50    4 C8   H25  H26  H27
CONECT      C54    4 C3   C58  O56  H28
CONECT      C58    4 C54  N61  H29  H30
CONECT      C63    4 C66  N61  H31  H32
CONECT      C66    3 C63  C67  C74
CONECT      C67    3 C66  C69  H33
CONECT      C69    3 C67  C70  C76
CONECT      C70    3 C69  C72  H34
CONECT      C72    3 C70  C74  H35
CONECT      C74    3 C66  C72  H36
CONECT      C76    4 C69  C78  C82  H37
CONECT      C78    4 C76  H38  H39  H40
CONECT      C82    4 C76  H41  H42  H43
CONECT      N1     3 C3   C48  H44
CONECT      N29    3 C26  C31  H45
CONECT      N61    3 C58  C63  H46
CONECT      O43    2 C40  C44
CONECT      O49    1 C48
CONECT      O56    2 C54  H48
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C32
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C44
CONECT      H23    1 C44
CONECT      H24    1 C44
CONECT      H25    1 C50
CONECT      H26    1 C50
CONECT      H27    1 C50
CONECT      H28    1 C54
CONECT      H29    1 C58
CONECT      H30    1 C58
CONECT      H31    1 C63
CONECT      H32    1 C63
CONECT      H33    1 C67
CONECT      H34    1 C70
CONECT      H35    1 C72
CONECT      H36    1 C74
CONECT      H37    1 C76
CONECT      H38    1 C78
CONECT      H39    1 C78
CONECT      H40    1 C78
CONECT      H41    1 C82
CONECT      H42    1 C82
CONECT      H43    1 C82
CONECT      H44    1 N1
CONECT      H45    1 N29
CONECT      H46    1 N61
CONECT      H48    1 O56
END   
HET    E61             85
HETNAM     E61 (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl
HETNAM   2 E61 ]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa
HETNAM   3 E61 -2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14
HETNAM   4 E61 -one
FORMUL      E61    C31 H47 N3 O4

RESIDUE   E62     54
CONECT      CAV    4 CAU  H1   H2   H3
CONECT      CAU    4 CAV  CAT  CAW  H4
CONECT      CAT    4 CAU  CAS  H5   H6
CONECT      CAS    4 CAT  CAQ  H7   H8
CONECT      CAQ    3 CAS  OAR  CAO
CONECT      OAR    1 CAQ
CONECT      CAO    4 CAQ  OAP  CAM  H9
CONECT      OAP    2 CAO  H10
CONECT      CAM    4 CAO  OAN  CAL  H11
CONECT      OAN    2 CAM  H12
CONECT      CAL    4 CAM  CAK  H13  H14
CONECT      CAK    3 CAL  CAJ  H15
CONECT      CAJ    3 CAK  CAH  H16
CONECT      CAH    3 CAJ  CAI  CAG
CONECT      CAI    3 CAH  CAC  H17
CONECT      CAC    3 CAI  NAB  CAD
CONECT      NAB    3 CAC  CAA  H18
CONECT      CAA    4 NAB  H19  H20  H21
CONECT      CAD    3 CAC  CAE  H22
CONECT      CAE    3 CAD  OAF  CAG
CONECT      OAF    2 CAE  H23
CONECT      CAG    3 CAH  CAE  CAZ
CONECT      CAZ    3 CAG  OBA  OAY
CONECT      OBA    1 CAZ
CONECT      OAY    2 CAZ  CAW
CONECT      CAW    4 CAU  OAY  CAX  H24
CONECT      CAX    4 CAW  H25  H26  H27
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAU
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAO
CONECT      H10    1 OAP
CONECT      H11    1 CAM
CONECT      H12    1 OAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAK
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 NAB
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAD
CONECT      H23    1 OAF
CONECT      H24    1 CAW
CONECT      H25    1 CAX
CONECT      H26    1 CAX
CONECT      H27    1 CAX
END   
HET    E62             54
HETNAM     E62 (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(me
HETNAM   2 E62 thylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetr
HETNAM   3 E62 adecine-1,7(8H)-dione
FORMUL      E62    C20 H27 N1 O6

RESIDUE   E63     54
CONECT      O      1 C1
CONECT      C1     3 O    C3   N1
CONECT      C3     3 C1   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C23  N3
CONECT      C23    3 C6   C2   H21
CONECT      C2     3 C3   C23  N2
CONECT      N2     3 C2   N1   H3
CONECT      N1     3 C1   N2   H2
CONECT      N3     3 C6   C7   H6
CONECT      C7     3 N3   N9   N4
CONECT      N9     2 C7   C22
CONECT      C22    3 N9   C15  H20
CONECT      C15    3 C22  N8   C8
CONECT      N8     3 C15  C16  H14
CONECT      C16    3 N8   C21  C17
CONECT      C21    3 C16  C20  H19
CONECT      C20    3 C21  C19  H18
CONECT      C19    3 C20  C18  H17
CONECT      C18    3 C19  C17  H16
CONECT      C17    3 C16  C18  H15
CONECT      C8     3 C15  N4   N5
CONECT      N4     2 C7   C8
CONECT      N5     3 C8   C9   H7
CONECT      C9     3 N5   C11  N6
CONECT      C11    3 C9   C10  H8
CONECT      C10    3 C11  N7   C12
CONECT      N7     2 C10  N6
CONECT      N6     3 C9   N7   H1
CONECT      C12    4 C10  C14  C13  H9
CONECT      C14    4 C12  C13  H12  H13
CONECT      C13    4 C12  C14  H11  H10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H21    1 C23
CONECT      H3     1 N2
CONECT      H2     1 N1
CONECT      H6     1 N3
CONECT      H20    1 C22
CONECT      H14    1 N8
CONECT      H19    1 C21
CONECT      H18    1 C20
CONECT      H17    1 C19
CONECT      H16    1 C18
CONECT      H15    1 C17
CONECT      H7     1 N5
CONECT      H8     1 C11
CONECT      H1     1 N6
CONECT      H9     1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H11    1 C13
CONECT      H10    1 C13
END   
HET    E63             54
HETNAM     E63 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenyla
HETNAM   2 E63 mino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one
FORMUL      E63    C23 H21 N9 O1

RESIDUE   E64     55
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C6   HN1
CONECT      C6     4 N1   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C6   O5   N2
CONECT      O5     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N3  H151 H152
CONECT      N3     3 C15  C16  HN3
CONECT      C16    3 N3   N4   N5
CONECT      N4     3 C16 HN41 HN42
CONECT      N5     3 C16 HN51 HN52
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    E64             55
HETNAM     E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]
HETNAM   2 E64 -GUANIDINE
FORMUL      E64    C15 H30 N5 O5 1+

RESIDUE   E65     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C12
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C13
CONECT      O10    1 C9
CONECT      C11    4 C4   H11 H11A H11B
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C16  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19 HN22 HN2A
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    E65             37
HETNAM     E65 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene
HETNAM   2 E65 sulfonamide
FORMUL      E65    C14 H15 N3 O3 S2

RESIDUE   E66     64
CONECT      C7     3 C6   C8   H1
CONECT      C30    3 C31  C8   H2
CONECT      C6     3 C7   C5   H3
CONECT      C31    3 C30  C5   H4
CONECT      C8     3 C7   C30  C9
CONECT      C5     3 C6   C31  C2
CONECT      C11    3 N29  N12  N10
CONECT      C28    3 N29  N27  N13
CONECT      C18    3 C14  C19  H5
CONECT      C14    3 C18  N13  N15
CONECT      C19    3 C18  C20  N27
CONECT      C22    4 C23  N21  H6   H7
CONECT      C26    4 C25  N21  H8   H9
CONECT      C23    4 C22  O24  H10  H11
CONECT      C25    4 C26  O24  H12  H13
CONECT      C1     4 C2   H14  H15  H16
CONECT      C3     4 C2   H17  H18  H19
CONECT      C4     4 C2   H20  H21  H22
CONECT      C16    4 N15  H23  H24  H25
CONECT      C17    4 N15  H26  H27  H28
CONECT      C9     4 C8   N10  H29  H30
CONECT      C20    4 C19  N21  H31  H32
CONECT      C2     4 C5   C1   C3   C4
CONECT      N29    2 C11  C28
CONECT      N12    2 C11  N13
CONECT      N27    2 C28  C19
CONECT      N13    3 C28  C14  N12
CONECT      N10    3 C11  C9   H33
CONECT      N15    3 C14  C16  C17
CONECT      N21    3 C22  C26  C20
CONECT      O24    2 C23  C25
CONECT      H1     1 C7
CONECT      H2     1 C30
CONECT      H3     1 C6
CONECT      H4     1 C31
CONECT      H5     1 C18
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 N10
END   
HET    E66             64
HETNAM     E66 (8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimeth
HETNAM   2 E66 yl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyri
HETNAM   3 E66 midine-2,7-diamine
FORMUL      E66    C23 H33 N7 O

RESIDUE   E67     87
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAU
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   CAC
CONECT      C6     3 N1   C5   NAN
CONECT      CAA    3 CAB  CAF  OAK
CONECT      CAB    3 CAA  CAC  OAL
CONECT      CAC    3 C5   CAB  HAC
CONECT      CAF    3 C4   CAA  HAF
CONECT      OAK    2 CAA  CBB
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  HAM HAMA HAMB
CONECT      NAN    3 C6   CAO HNAN
CONECT      CAO    4 NAN  CAP  CAT  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CBH
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAO  CAS  HAT HATA
CONECT      NAU    3 C2   CAV HNAU
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAX  CAZ  CBA
CONECT      CAZ    4 NAY  HAZ HAZA HAZB
CONECT      CBA    4 NAY  HBA HBAA HBAB
CONECT      CBB    4 OAK  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  NBG  HBF HBFA
CONECT      NBG    3 CBF HNBG HNBA
CONECT      CBH    4 NAR  CBI  HBH HBHA
CONECT      CBI    3 CBH  CBJ  CBN
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    3 CBK  CBM  HBL
CONECT      CBM    3 CBL  CBN  HBM
CONECT      CBN    3 CBI  CBM  HBN
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAU    1 NAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HNBG    1 NBG
CONECT     HNBA    1 NBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
END   
HET    E67             87
HETNAM     E67 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~
HETNAM   2 E67 2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-d
HETNAM   3 E67 iamine
FORMUL      E67    C31 H47 N7 O2

RESIDUE   E68     41
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C4   O3   N2
CONECT      C8     4 C9   N2   H5   H6
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   H7   H8
CONECT      C9     3 C8   O4   N3
CONECT      C10    4 C11  N3   H9   H10
CONECT      O3     1 C7
CONECT      C11    4 C10  C12  H11  H12
CONECT      O4     1 C9
CONECT      N2     3 C7   C8   H13
CONECT      C12    3 C11  C13  N5
CONECT      C13    3 C12  N4   H14
CONECT      C14    3 N4   N5   H15
CONECT      N3     3 C9   C10  H16
CONECT      N4     3 C13  C14  H17
CONECT      N5     2 C12  C14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N2
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 N3
CONECT      H17    1 N4
END   
HET    E68             41
HETNAM     E68 ~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanyli
HETNAM   2 E68 dene-ethyl]-4-sulfamoyl-benzamide
FORMUL      E68    C14 H17 N5 O4 S1

RESIDUE   E69     92
CONECT      N1     3 C4   C3   H24
CONECT      C4     4 N1   C5   C9   H14
CONECT      C5     4 C4   C6   H15  H16
CONECT      C6     4 C5   C7   C8   H17
CONECT      C7     4 C6   H21  H22  H23
CONECT      C8     4 C6   H18  H19  H20
CONECT      C9     3 C4   O3   N2
CONECT      O3     1 C9
CONECT      N2     3 C9   C10  H1
CONECT      C10    4 N2   C11  H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  N3   H8   H9
CONECT      N3     3 C13  C14  H10
CONECT      C14    3 N3   N4   N5
CONECT      N4     2 C14  H13
CONECT      N5     3 C14  H11  H12
CONECT      C3     3 N1   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   O1   C1   H25
CONECT      O1     2 C2   H26
CONECT      C1     4 C2   C15  H27  H28
CONECT      C15    3 C1   O4   N6
CONECT      O4     1 C15
CONECT      N6     3 C15  C16  H29
CONECT      C16    4 N6   C21  C17  H30
CONECT      C21    3 C16  O5   N10
CONECT      O5     1 C21
CONECT      C17    4 C16  C18  H40  H41
CONECT      C18    4 C17  C19  H42  H43
CONECT      C19    4 C18  N7   H44  H45
CONECT      N7     3 C19  C20  H46
CONECT      C20    3 N7   N9   N8
CONECT      N9     3 C20  H49  H50
CONECT      N8     2 C20  H47
CONECT      N10    3 C21  C22  C25
CONECT      C22    4 N10  C26  C23  H37
CONECT      C26    3 C22  O6   N11
CONECT      O6     1 C26
CONECT      C23    4 C22  C24  H35  H36
CONECT      C24    4 C23  C25  H33  H34
CONECT      C25    4 N10  C24  H31  H32
CONECT      N11    3 C26  H38  H39
CONECT      H24    1 N1
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H1     1 N2
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N3
CONECT      H13    1 N4
CONECT      H11    1 N5
CONECT      H12    1 N5
CONECT      H25    1 C2
CONECT      H26    1 O1
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 N6
CONECT      H30    1 C16
CONECT      H40    1 C17
CONECT      H41    1 C17
CONECT      H42    1 C18
CONECT      H43    1 C18
CONECT      H44    1 C19
CONECT      H45    1 C19
CONECT      H46    1 N7
CONECT      H49    1 N9
CONECT      H50    1 N9
CONECT      H47    1 N8
CONECT      H37    1 C22
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H38    1 N11
CONECT      H39    1 N11
END   
HET    E69             92
HETNAM     E69 N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4
HETNAM   2 E69 -methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl
HETNAM   3 E69 ]-L-arginyl-L-prolinamide
FORMUL      E69    C26 H49 N11 O6

RESIDUE   E6A     39
CONECT      O40    1 C23
CONECT      C23    3 O40  C24  C22
CONECT      C24    3 C23  C37  C25
CONECT      C37    3 C24  C36  H1
CONECT      C36    3 C37  C35  H2
CONECT      C35    3 C36  C34  H3
CONECT      C34    3 C35  C25  H4
CONECT      C25    3 C24  C34  C26
CONECT      C26    3 C25  O38  C27
CONECT      O38    1 C26
CONECT      C27    4 C26  O41  C22  H5
CONECT      O41    2 C27  H6
CONECT      C22    4 C23  C27  C6   H7
CONECT      C6     4 C22  C5   C1   H8
CONECT      C5     4 C6   BR   C4   H9
CONECT      BR     1 C5
CONECT      C4     3 C5   O20  C18
CONECT      O20    1 C4
CONECT      C18    3 C4   C13  C17
CONECT      C13    3 C18  C1   C14
CONECT      C1     3 C6   C13  O19
CONECT      O19    1 C1
CONECT      C17    3 C18  C16  H10
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      H1     1 C37
CONECT      H2     1 C36
CONECT      H3     1 C35
CONECT      H4     1 C34
CONECT      H5     1 C27
CONECT      H6     1 O41
CONECT      H7     1 C22
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
END   
HET    E6A             39
HETNAM     E6A (2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxida
HETNAM   2 E6A nylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-di
HETNAM   3 E6A hydronaphthalene-1,4-dione
FORMUL      E6A    C20 H13 Br1 O5

RESIDUE   E6B     34
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C4   O3   N2
CONECT      C8     4 C9   N2   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  N3   H9
CONECT      C12    3 N3   N4   H10
CONECT      N1     3 S1   H11  H12
CONECT      S1     4 C1   N1   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   H13
CONECT      N3     3 C11  C12  H14
CONECT      N4     2 C10  C12
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 N2
CONECT      H14    1 N3
END   
HET    E6B             34
HETNAM     E6B ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzami
HETNAM   2 E6B de
FORMUL      E6B    C12 H14 N4 O3 S1

RESIDUE   E6C     50
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C16  H21  H22
CONECT      C3     4 O1   C2   C4   H3
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C19  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  HN1
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C2   O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  HO8
CONECT      C19    4 C7   C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO8    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    E6C             50
HETNAM     E6C N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-
HETNAM   2 E6C BUTANE
FORMUL      E6C    C15 H28 N2 O5

RESIDUE   E6D     56
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C15  C12  H4
CONECT      C15    4 C13  H5   H6   H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    4 C12  N10  H10  H11
CONECT      N10    3 C11  C8   H12
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     4 C8   C19  N6   H13
CONECT      C19    4 C7   C20  H14  H15
CONECT      C20    4 C19  C22  C21  H16
CONECT      C22    4 C20  H17  H18  H19
CONECT      C21    4 C20  H20  H21  H22
CONECT      N6     3 C7   C4   H23
CONECT      C4     3 N6   O5   C3
CONECT      O5     1 C4
CONECT      C3     4 C4   O1   C2   H24
CONECT      O1     2 C3   H25
CONECT      C2     4 C3   C16  H26  H27
CONECT      C16    3 C2   O18  O17
CONECT      O18    1 C16
CONECT      O17    2 C16  C23
CONECT      C23    4 O17  H28  H29  C24
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 N10
CONECT      H13    1 C7
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 N6
CONECT      H24    1 C3
CONECT      H25    1 O1
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      C24    4 C23  H30  H31  H32
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C24
END   
HET    E6D             56
HETNAM     E6D ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbuty
HETNAM   2 E6D l)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
FORMUL      E6D    C17 H32 N2 O5

RESIDUE   E6E     79
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   O2   H8   H9
CONECT      O2     2 C8   C9
CONECT      C9     3 O2   C10  C33
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C31
CONECT      C12    3 C11  N1   C30
CONECT      N1     2 C12  N2
CONECT      N2     3 N1   C13  C24
CONECT      C13    4 N2   C14  C23  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  N3   H14  H15
CONECT      N3     3 C15  C16  C22
CONECT      C16    3 N3   N4   C21
CONECT      N4     2 C16  C17
CONECT      C17    3 N4   N5   H16
CONECT      N5     2 C17  C18
CONECT      C18    3 N5   C19  C21
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  S1   H18
CONECT      S1     2 C20  C21
CONECT      C21    3 C16  C18  S1
CONECT      C22    4 N3   C23  H19  H20
CONECT      C23    4 C13  C22  H21  H22
CONECT      C24    3 N2   O3   C25
CONECT      O3     1 C24
CONECT      C25    4 C24  C26  C30  H23
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    4 C28  C30  H28  H29
CONECT      C30    4 C12  C25  C29  H30
CONECT      C31    3 C11  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C9   C32  O4
CONECT      O4     2 C33  C34
CONECT      C34    4 O4   H33  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C34
END   
HET    E6E             79
HETNAM     E6E 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{
HETNAM   2 E6E thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,
HETNAM   3 E6E 8a-hexahydrophthalazin-1-one
FORMUL      E6E    C34 H35 N5 O4 S1

RESIDUE   E6F     23
CONECT      N      3 CB   H1   H2
CONECT      CA     4 C    CB   CZ   H4
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      CB     4 N    CA   CG   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   CZ   H11  H12
CONECT      CZ     4 CA   CE   H13  H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 CZ
CONECT      H14    1 CZ
CONECT      O2     2 C    H3
CONECT      H3     1 O2
END   
HET    E6F             23
HETNAM     E6F (1~{S},2~{S})-2-azanylcyclohexane-1-carboxylic acid
FORMUL      E6F    C7 H13 N1 O2

RESIDUE   E6G     44
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  O2'  H2
CONECT      C3'    4 C2'  C4'  O3'  H3
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H7
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   H8   H9
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O2'    2 C2'  H10
CONECT      O3'    2 C3'  H11
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     2 C6   C61
CONECT      OP1    1 P
CONECT      OP2    2 P    H13
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C61    4 O6   C62  H14  H15
CONECT      C62    4 C61  H16  H17  H18
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H10    1 O2'
CONECT      H11    1 O3'
xxCONECT      H13    1 OP2
CONECT      H14    1 C61
CONECT      H15    1 C61
CONECT      H16    1 C62
CONECT      H17    1 C62
CONECT      H18    1 C62
CONECT      OP3    2 P    H12
xxCONECT      H12    1 OP3
END   
HET    E6G             44
HETNAM     E6G 6-ethyl, guanosine-5'-monophosphate
FORMUL      E6G    C12 H18 N5 O8 P1

RESIDUE   E6H     18
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H3   H4   H5
CONECT      O      1 C
CONECT      C      3 O    SE   C1
CONECT      SE     2 C    H6
CONECT      C1     3 C2   C    C7
CONECT      C7     3 C5   C1   H7
CONECT      C3     3 C2   C4   H8
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 SE
CONECT      H7     1 C7
CONECT      H8     1 C3
END   
HET    E6H             18
HETNAM     E6H 3-methylbenzoselenoate
FORMUL      E6H    C8 H8 O Se

RESIDUE   E6I     20
CONECT      CAB    3 CAC  NAF  OAA
CONECT      CAC    3 CAB  CAD BRAI
CONECT      CAD    3 CAC  CAE  H1
CONECT      CAE    3 CAD  CAJ  OAA
CONECT      CAJ    3 CAE  OAK  OAL
CONECT      CAM    4 CAN  OAL  H2   H3
CONECT      CAN    4 CAM  H4   H5   H6
CONECT      NAF    3 CAB  OAG  OAH
CONECT      OAA    2 CAB  CAE
CONECT      OAG    1 NAF
CONECT      OAH    1 NAF
CONECT      OAK    1 CAJ
CONECT      OAL    2 CAJ  CAM
CONECT     BRAI    1 CAC
CONECT      H1     1 CAD
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAN
END   
HET    E6I             20
HETNAM     E6I ethyl 4-bromanyl-5-nitro-furan-2-carboxylate
FORMUL      E6I    C7 H6 Br1 N1 O5

RESIDUE   E6J     82
CONECT      C3     4 C5   C51  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     3 C5   C16  C9
CONECT      C11    3 C12  C9   O18
CONECT      C12    3 C11  C14  H4
CONECT      C14    3 C12  C16  H5
CONECT      C16    3 C8   C14  H6
CONECT      C19    4 C22  O18  H7   H8
CONECT      C22    4 C19  C25  H9   H10
CONECT      C25    4 C22  C28  H11  H12
CONECT      C28    4 C25  O31  H13  H14
CONECT      C32    3 C33  C39  O31
CONECT      C33    3 C32  C35  H15
CONECT      C35    3 C33  C36  C49
CONECT      C36    3 C35  C38  H16
CONECT      C38    3 C36  C39  C41
CONECT      C39    3 C32  C38  H17
CONECT      C41    4 C38  O44  H18  H19
CONECT      C45    4 O44  H20  H21  H22
CONECT      C49    3 C35  N1   O50
CONECT      C51    4 C3   C55  O53  H23
CONECT      C55    4 C51  N58  H24  H25
CONECT      C60    4 C63  N58  H26  H27
CONECT      C63    3 C60  C64  C71
CONECT      C64    3 C63  C66  H28
CONECT      C66    3 C64  C67  C73
CONECT      C67    3 C66  C69  H29
CONECT      C69    3 C67  C71  H30
CONECT      C71    3 C63  C69  H31
CONECT      C73    4 C66  C75  C79  H32
CONECT      C75    4 C73  H33  H34  H35
CONECT      C79    4 C73  H36  H37  H38
CONECT      C9     3 C8   C11  H39
CONECT      N1     3 C3   C49  H40
CONECT      N58    3 C55  C60  H41
CONECT      O18    2 C11  C19
CONECT      O31    2 C28  C32
CONECT      O44    2 C41  C45
CONECT      O50    1 C49
CONECT      O53    2 C51  H43
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C33
CONECT      H16    1 C36
CONECT      H17    1 C39
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C51
CONECT      H24    1 C55
CONECT      H25    1 C55
CONECT      H26    1 C60
CONECT      H27    1 C60
CONECT      H28    1 C64
CONECT      H29    1 C67
CONECT      H30    1 C69
CONECT      H31    1 C71
CONECT      H32    1 C73
CONECT      H33    1 C75
CONECT      H34    1 C75
CONECT      H35    1 C75
CONECT      H36    1 C79
CONECT      H37    1 C79
CONECT      H38    1 C79
CONECT      H39    1 C9
CONECT      H40    1 N1
CONECT      H41    1 N58
CONECT      H43    1 O53
END   
HET    E6J             82
HETNAM     E6J (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methy
HETNAM   2 E6J l}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatric
HETNAM   3 E6J yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen
HETNAM   4 E6J -2-one
FORMUL      E6J    C33 H42 N2 O5

RESIDUE   E6K     46
CONECT      C1     3 C2   O1   C
CONECT      C2     3 C1   C5   O2
CONECT      C3     3 C4   C    H2
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O4   C7
CONECT      C8     3 C9   C7   H3
CONECT      O1     2 C1   H
CONECT      C10    3 C11  C9   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C7
CONECT      C13    3 C4   C12  O3
CONECT      C14    4 N    C15  H8   H9
CONECT      C16    4 C17  C15  H12  H13
CONECT      C17    4 C16  C18  H15  H14
CONECT      C18    3 C17  O6   O5
CONECT      O3     1 C13
CONECT      O4     1 C6
CONECT      O7     1 S
CONECT      S      4 O7   O    N    C
CONECT      O      1 S
CONECT      N      3 C14  S    H7
CONECT      C15    4 C14  C16  H10  H11
CONECT      O6     1 C18
CONECT      O5     2 C18  H16
CONECT      C      3 C1   C3   S
CONECT      C9     3 C8   C10  H4
CONECT      C7     3 C6   C8   C12
CONECT      O2     2 C2   H1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H      1 O1
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H15    1 C17
CONECT      H14    1 C17
CONECT      H7     1 N
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H16    1 O5
CONECT      H4     1 C9
CONECT      H1     1 O2
END   
HET    E6K             46
HETNAM     E6K 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-s
HETNAM   2 E6K ulfonyl)amino]pentanoic acid
FORMUL      E6K    C19 H17 N1 O8 S1

RESIDUE   E6L     60
CONECT      C11    3 C16  N10  N12
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C4   C8   O2
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C3   C7   H6
CONECT      C9     4 C6   N10  H7   H8
CONECT      C13    3 N12  N14  N27
CONECT      C15    3 C16  N14  H9
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  N19  O18
CONECT      C20    4 C21  N19  H10  H11
CONECT      C21    3 C20  N22  N26
CONECT      C23    3 C24  N22  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  N26  H14
CONECT      C28    4 C29  N27  H15  H16
CONECT      C29    4 C28  C30  H17  H18
CONECT      C30    4 C29  C31  H19  H20
CONECT      C31    4 C30  C32  N27  H21
CONECT      C32    4 C31  O33  H22  H23
CONECT      N10    3 C11  C9   H24
CONECT      N12    2 C11  C13
CONECT      N14    2 C13  C15
CONECT      N19    3 C17  C20  H25
CONECT      N22    2 C21  C23
CONECT      N26    2 C21  C25
CONECT      N27    3 C13  C28  C31
CONECT      O2     2 C1   C3
CONECT      O18    1 C17
CONECT      O33    2 C32  H26
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 N10
CONECT      H25    1 N19
CONECT      H26    1 O33
END   
HET    E6L             60
HETSYN     E6L Avanafil
HETNAM     E6L 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2
HETNAM   2 E6L -(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethy
HETNAM   3 E6L l)pyrimid ine-5-carboxamide
FORMUL      E6L    C23 H26 Cl1 N7 O3

RESIDUE   E6M     87
CONECT      C3     4 C5   C56  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     4 C5   C10  C52  H4
CONECT      C10    4 C8   C13  H5   H6
CONECT      C13    4 C10  C16  H7   H8
CONECT      C16    4 C13  C19  H9   H10
CONECT      C19    4 C16  C22  H11  H12
CONECT      C22    4 C19  C25  H13  H14
CONECT      C25    4 C22  C28  H15  H16
CONECT      C28    4 C25  N31  H17  H18
CONECT      C33    3 C34  C40  N31
CONECT      C34    3 C33  C36  H19
CONECT      C36    3 C34  C37  C50
CONECT      C37    3 C36  C39  H20
CONECT      C39    3 C37  C40  C42
CONECT      C40    3 C33  C39  H21
CONECT      C42    4 C39  O45  H22  H23
CONECT      C46    4 O45  H24  H25  H26
CONECT      C50    3 C36  N1   O51
CONECT      C52    4 C8   H27  H28  H29
CONECT      C56    4 C3   C60  O58  H30
CONECT      C60    4 C56  N63  H31  H32
CONECT      C65    4 C68  N63  H33  H34
CONECT      C68    3 C65  C69  C76
CONECT      C69    3 C68  C71  H35
CONECT      C71    3 C69  C72  C78
CONECT      C72    3 C71  C74  H36
CONECT      C74    3 C72  C76  H37
CONECT      C76    3 C68  C74  H38
CONECT      C78    4 C71  C80  C84  H39
CONECT      C80    4 C78  H40  H41  H42
CONECT      C84    4 C78  H43  H44  H45
CONECT      N1     3 C3   C50  H46
CONECT      N31    3 C28  C33  H47
CONECT      N63    3 C60  C65  H48
CONECT      O45    2 C42  C46
CONECT      O51    1 C50
CONECT      O58    2 C56  H50
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C34
CONECT      H20    1 C37
CONECT      H21    1 C40
CONECT      H22    1 C42
CONECT      H23    1 C42
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H27    1 C52
CONECT      H28    1 C52
CONECT      H29    1 C52
CONECT      H30    1 C56
CONECT      H31    1 C60
CONECT      H32    1 C60
CONECT      H33    1 C65
CONECT      H34    1 C65
CONECT      H35    1 C69
CONECT      H36    1 C72
CONECT      H37    1 C74
CONECT      H38    1 C76
CONECT      H39    1 C78
CONECT      H40    1 C80
CONECT      H41    1 C80
CONECT      H42    1 C80
CONECT      H43    1 C84
CONECT      H44    1 C84
CONECT      H45    1 C84
CONECT      H46    1 N1
CONECT      H47    1 N31
CONECT      H48    1 N63
CONECT      H50    1 O58
END   
HET    E6M             87
HETNAM     E6M (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl
HETNAM   2 E6M ]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-
HETNAM   3 E6M diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
FORMUL      E6M    C32 H49 N3 O3

RESIDUE   E6N     84
CONECT      C5     3 C4   C6   H1
CONECT      C7     3 C8   C2   C6
CONECT      C8     4 C7   O2   H2   H3
CONECT      C10    3 C9   C11  H4
CONECT      C13    4 N2   C14  C23  H5
CONECT      C15    4 C14  N3   H6   H7
CONECT      C17    3 C16  C18  H8
CONECT      C20    3 N4   C21  H9
CONECT      C24    3 N2   O5   C25
CONECT      C26    4 C27  C25  H10  H11
CONECT      C28    4 C27  C29  H12  H13
CONECT      O1     2 C1   C2
CONECT      N2     3 C13  C24  N1
CONECT      C3     3 C2   C4   H14
CONECT      O4     1 N5
CONECT      N6     3 C19  C21  N7
CONECT      C9     3 C10  O2   C33
CONECT      C11    3 C10  C12  C31
CONECT      C12    3 C11  C30  N1
CONECT      C14    4 C13  C15  H15  H16
CONECT      C16    3 C17  N3   N7
CONECT      C19    3 N6   C18  N4
CONECT      C23    4 C13  C22  H17  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C29    4 C28  C30  H21  H22
CONECT      C30    4 C12  C29  C25  H23
CONECT      C31    3 C11  C32  H24
CONECT      C32    3 C31  C33  H25
CONECT      C1     4 O1   H26  H27  H28
CONECT      C2     3 C7   O1   C3
CONECT      C4     3 C5   C3   H29
CONECT      C6     3 C5   C7   H30
CONECT      O2     2 C8   C9
CONECT      N1     2 N2   C12
CONECT      N3     3 C15  C16  C22
CONECT      C18    3 C17  C19  H31
CONECT      N4     2 C20  C19
CONECT      C21    3 C20  N6   N5
CONECT      N5     3 O4   C21  O3
CONECT      O3     1 N5
CONECT      N7     2 N6   C16
CONECT      C22    4 C23  N3   H32  H33
CONECT      O5     1 C24
CONECT      C25    4 C24  C26  C30  H34
CONECT      C33    3 C9   C32  O6
CONECT      O6     2 C33  C34
CONECT      C34    4 O6   H35  H36  H37
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C3
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H28    1 C1
CONECT      H29    1 C4
CONECT      H30    1 C6
CONECT      H31    1 C18
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C25
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C34
END   
HET    E6N             84
HETNAM     E6N (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)
HETNAM   2 E6N methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-
HETNAM   3 E6N yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthala
HETNAM   4 E6N zin-1-one
FORMUL      E6N    C34 H37 N7 O6

RESIDUE   E6O     53
CONECT      C1     4 C2   C5   H1   H2
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C1   C4   H5   H6
CONECT      C6     3 C2   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      C11    4 C10  H10  H11  H12
CONECT      CL     1 C26
CONECT      C26    3 CL   C25  C27
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 C25  C29  C23
CONECT      C29    3 C24  N31  O30
CONECT      N31    3 C29  H14  H15
CONECT      O30    1 C29
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C23  H17
CONECT      C23    3 C24  C28  S20
CONECT      S20    4 C23  O21  O22  N19
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N19    3 S20  C12  H18
CONECT      C12    4 N19  C13  C10  H19
CONECT      C13    3 C12  N17  O14
CONECT      N17    2 C13  N16
CONECT      N16    3 N17  C15  H20
CONECT      C15    3 N16  O18  O14
CONECT      O18    1 C15
CONECT      O14    2 C13  C15
CONECT      C10    4 C6   C11  C12  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C25
CONECT      H14    1 N31
CONECT      H15    1 N31
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 N19
CONECT      H19    1 C12
CONECT      H20    1 N16
CONECT      H21    1 C10
END   
HET    E6O             53
HETNAM     E6O 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-
HETNAM   2 E6O (5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoy
HETNAM   3 E6O l)benzamide
FORMUL      E6O    C21 H21 Cl1 N4 O5 S1

RESIDUE   E6P     77
CONECT      C2     3 C8   N3   CL1
CONECT      C4     3 C5   N3   N39
CONECT      C5     3 C4   C7   H1
CONECT      C8     3 C2   C7   H2
CONECT      C10    3 C7   N11  O77
CONECT      C15    4 C18  C13  H3   H4
CONECT      C18    4 C15  C20  C41  H5
CONECT      C13    4 C15  C45  N11  H6
CONECT      C20    4 C18  C23  H7   H8
CONECT      C23    4 C20  O26  H9   H10
CONECT      C27    4 C30  O26  H11  H12
CONECT      C30    4 C27  C33  H13  H14
CONECT      C33    4 C30  C36  H15  H16
CONECT      C36    4 C33  N39  H17  H18
CONECT      C41    4 C18  H19  H20  H21
CONECT      C45    4 C13  C49  O47  H22
CONECT      C49    4 C45  N52  H23  H24
CONECT      C54    4 C57  N52  H25  H26
CONECT      C57    3 C54  C58  C65
CONECT      C58    3 C57  C60  H27
CONECT      C60    3 C58  C61  C67
CONECT      C61    3 C60  C63  H28
CONECT      C63    3 C61  C65  H29
CONECT      C65    3 C57  C63  H30
CONECT      C67    4 C60  C69  C73  H31
CONECT      C69    4 C67  H32  H33  H34
CONECT      C7     3 C5   C8   C10
CONECT      C73    4 C67  H35  H36  H37
CONECT      N11    3 C10  C13  H38
CONECT      N3     2 C2   C4
CONECT      N39    3 C4   C36  H39
CONECT      N52    3 C49  C54  H40
CONECT      O26    2 C23  C27
CONECT      O47    2 C45  H42
CONECT      O77    1 C10
CONECT      CL1    1 C2
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C18
CONECT      H6     1 C13
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C41
CONECT      H20    1 C41
CONECT      H21    1 C41
CONECT      H22    1 C45
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C58
CONECT      H28    1 C61
CONECT      H29    1 C63
CONECT      H30    1 C65
CONECT      H31    1 C67
CONECT      H32    1 C69
CONECT      H33    1 C69
CONECT      H34    1 C69
CONECT      H35    1 C73
CONECT      H36    1 C73
CONECT      H37    1 C73
CONECT      H38    1 N11
CONECT      H39    1 N39
CONECT      H40    1 N52
CONECT      H42    1 O47
END   
HET    E6P             77
HETNAM     E6P (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2
HETNAM   2 E6P -yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-
HETNAM   3 E6P triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
FORMUL      E6P    C28 H41 Cl1 N4 O3

RESIDUE   E6Q     29
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   H3
CONECT      N1     3 C9   C10  H4
CONECT      C7     3 C8   C9   C2
CONECT      C8     3 C7   C10  C11
CONECT      N2     2 C15  C16
CONECT      C9     3 N1   C7   H5
CONECT      C10    3 N1   C8   C13
CONECT      C11    3 C8   C12  H6
CONECT      C12    3 C11  C14  H7
CONECT      C13    3 C10  C14  C15
CONECT      C14    3 C12  C13  C16
CONECT      C15    3 N2   C13  O1
CONECT      C1     3 C3   C2   H8
CONECT      C3     3 C5   C1   H9
CONECT      C2     3 C4   C7   C1
CONECT      C16    3 N2   C14  H10
CONECT      O1     1 C15
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C16
END   
HET    E6Q             29
HETNAM     E6Q 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
FORMUL      E6Q    C16 H10 N2 O1

RESIDUE   E6R     53
CONECT      N1     3 C4   C7   H1
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 N1   C8   O1
CONECT      C8     3 C7   C9   C11
CONECT      C10    3 N2   C11  C12
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C12  C16  C18
CONECT      C20    4 C22  N2   H6   H7
CONECT      C21    4 S1   H8   H9   H10
CONECT      C22    4 C20  O4   H11  H12
CONECT      C1     3 C6   C2   S1
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      O1     1 C7
CONECT      C9     3 C8   N2   H15
CONECT      N2     3 C10  C20  C9
CONECT      C11    3 C8   C10  C19
CONECT      C12    3 C10  C13  C17
CONECT      C14    3 C13  C15  H16
CONECT      C16    3 C15  C17  H17
CONECT      C18    4 C17  F1   F2   F3
CONECT      C19    4 C11  H18  H19  H20
CONECT      S1     4 C21  C1   O2   O3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 C22  H21
CONECT      F1     1 C18
CONECT      F2     1 C18
CONECT      F3     1 C18
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 O4
END   
HET    E6R             53
HETSYN     E6R esaxerenone
HETNAM     E6R 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-
HETNAM   2 E6R 5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
FORMUL      E6R    C22 H21 F3 N2 O4 S1

RESIDUE   E6S     85
CONECT      C2     4 C4   C77  N1   H1
CONECT      C4     3 C2   N5   O76
CONECT      C12    4 C14  C40  C9   H2
CONECT      C14    4 C12  C17  H3   H4
CONECT      C17    4 C14  C20  H5   H6
CONECT      C20    4 C17  C23  H7   H8
CONECT      C23    4 C20  C26  H9   H10
CONECT      C26    4 C23  C29  H11  H12
CONECT      C29    4 C26  C32  H13  H14
CONECT      C32    4 C29  C35  H15  H16
CONECT      C35    4 C32  C38  H17  H18
CONECT      C38    3 C35  N1   O39
CONECT      C40    4 C12  H19  H20  H21
CONECT      C44    4 C48  C7   O45  O46
CONECT      C48    4 C44  N51  H22  H23
CONECT      C53    4 C56  N51  H24  H25
CONECT      C56    3 C53  C57  C64
CONECT      C57    3 C56  C59  H26
CONECT      C59    3 C57  C60  C66
CONECT      C60    3 C59  C62  H27
CONECT      C62    3 C60  C64  H28
CONECT      C64    3 C56  C62  H29
CONECT      C66    4 C59  C68  C72  H30
CONECT      C68    4 C66  H31  H32  H33
CONECT      C7     4 C44  C9   N5   H34
CONECT      C72    4 C66  H35  H36  H37
CONECT      C77    4 C2   H38  H39  H40
CONECT      C81    4 N1   H41  H42  H43
CONECT      C9     4 C12  C7   H44  H45
CONECT      N1     3 C2   C38  C81
CONECT      N5     3 C4   C7   H46
CONECT      N51    3 C48  C53  H47
CONECT      O39    1 C38
CONECT      O45    2 C44  H49
CONECT      O46    2 C44  H50
CONECT      O76    1 C4
CONECT      H1     1 C2
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C48
CONECT      H23    1 C48
CONECT      H24    1 C53
CONECT      H25    1 C53
CONECT      H26    1 C57
CONECT      H27    1 C60
CONECT      H28    1 C62
CONECT      H29    1 C64
CONECT      H30    1 C66
CONECT      H31    1 C68
CONECT      H32    1 C68
CONECT      H33    1 C68
CONECT      H34    1 C7
CONECT      H35    1 C72
CONECT      H36    1 C72
CONECT      H37    1 C72
CONECT      H38    1 C77
CONECT      H39    1 C77
CONECT      H40    1 C77
CONECT      H41    1 C81
CONECT      H42    1 C81
CONECT      H43    1 C81
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 N5
CONECT      H47    1 N51
CONECT      H49    1 O45
CONECT      H50    1 O46
END   
HET    E6S             85
HETNAM     E6S (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phen
HETNAM   2 E6S yl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacycloh
HETNAM   3 E6S exadecane-2,5-dione
FORMUL      E6S    C29 H49 N3 O4

RESIDUE   E6T     30
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N    H2
CONECT      N1     2 C9   C
CONECT      C7     3 C4   C8   N
CONECT      C8     3 C7   C9   C1
CONECT      C9     3 N1   C8   O
CONECT      C10    3 C5   C11  C15
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C10  C14  H6
CONECT      O      1 C9
CONECT      C      3 N1   C1   H7
CONECT      C1     3 C8   C    C2
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      N      3 C6   C7   H1
CONECT      O1     2 C14  H10
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 O1
CONECT      H1     1 N
END   
HET    E6T             30
HETNAM     E6T 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
FORMUL      E6T    C16 H10 N2 O2

RESIDUE   E6U     59
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C7   C10  H4
CONECT      C5     3 C2   C11  H5
CONECT      C6     3 C3   C11  H6
CONECT      C7     3 C4   C12  H7
CONECT      C8     3 C9   C10  H8
CONECT      C9     3 C8   C12  C14
CONECT      C10    3 C4   C8   C16
CONECT      C11    3 C5   C6   C19
CONECT      C12    3 C7   C9   N25
CONECT      C13    3 C14  C15  H13
CONECT      C14    3 C9   C13  O33
CONECT      C15    3 C13  N25  O30
CONECT      C16    3 C10  N28  O31
CONECT      C17    3 C23  N29  O32
CONECT      C18    3 N24  N26  N27
CONECT      C19    4 C11  C23 H191 H192
CONECT      C20    4 C21  C22 H201 H202
CONECT      C21    4 C20  N24 H211 H212
CONECT      C22    4 C20  N29 H221 H222
CONECT      C23    4 C17  C19  N28  H23
CONECT      N24    3 C18  C21  H24
CONECT      N25    3 C12  C15  H25
CONECT      N26    3 C18 H261 H262
CONECT      N27    2 C18  H27
CONECT      N28    3 C16  C23  H28
CONECT      N29    3 C17  C22  H29
CONECT      O30    1 C15
CONECT      O31    1 C16
CONECT      O32    1 C17
CONECT      O33    2 C14  H33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 N25
CONECT      H24    1 N24
CONECT      H13    1 C13
CONECT      H33    1 O33
CONECT      H28    1 N28
CONECT      H23    1 C23
CONECT      H29    1 N29
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H27    1 N27
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    E6U             59
HETNAM     E6U N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl
HETNAM   2 E6U ]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
FORMUL      E6U    C23 H26 N6 O4

RESIDUE   E6V     95
CONECT      C2     4 C4   C77  N1   H1
CONECT      C7     4 C9   C44  N5   H2
CONECT      C9     4 C7   C12  H3   H4
CONECT      C12    4 C9   C14  C40  H5
CONECT      C14    4 C12  C17  H6   H7
CONECT      C20    4 C17  C23  H8   H9
CONECT      C32    4 C35  C29  H10  H11
CONECT      C35    4 C32  C38  H12  H13
CONECT      C17    4 C14  C20  H14  H15
CONECT      C23    4 C20  C26  H16  H17
CONECT      C26    4 C23  C29  H18  H19
CONECT      C29    4 C32  C26  H20  H21
CONECT      C38    3 C35  N1   O39
CONECT      C4     3 C2   N5   O76
CONECT      C40    4 C12  H22  H23  H24
CONECT      C44    4 C7   C48  O46  H25
CONECT      C48    4 C44  N82  H26  H27
CONECT      C77    4 C2   H28  H29  H30
CONECT      C81    4 N1   H31  H32  H33
CONECT      C83    4 C84  C94  N82  H34
CONECT      C84    4 C83  C85  H35  H36
CONECT      C85    4 C84  C86  C87  O88
CONECT      C86    4 C85  H37  H38  H39
CONECT      C87    4 C85  H40  H41  H42
CONECT      C89    3 C91  C94  O88
CONECT      C90    3 C91  C93  H43
CONECT      C91    3 C89  C90  H44
CONECT      C92    3 C93  C94  H45
CONECT      C93    3 C90  C92  C95
CONECT      C94    3 C83  C89  C92
CONECT      C95    4 C93  C96  C97  H46
CONECT      C96    4 C95  H47  H48  H49
CONECT      C97    4 C95  H50  H51  H52
CONECT      N1     3 C2   C38  C81
CONECT      N5     3 C7   C4   H53
CONECT      N82    3 C48  C83  H54
CONECT      O39    1 C38
CONECT      O46    2 C44  H56
CONECT      O76    1 C4
CONECT      O88    2 C85  C89
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C35
CONECT      H13    1 C35
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C40
CONECT      H25    1 C44
CONECT      H26    1 C48
CONECT      H27    1 C48
CONECT      H28    1 C77
CONECT      H29    1 C77
CONECT      H30    1 C77
CONECT      H31    1 C81
CONECT      H32    1 C81
CONECT      H33    1 C81
CONECT      H34    1 C83
CONECT      H35    1 C84
CONECT      H36    1 C84
CONECT      H37    1 C86
CONECT      H38    1 C86
CONECT      H39    1 C86
CONECT      H40    1 C87
CONECT      H41    1 C87
CONECT      H42    1 C87
CONECT      H43    1 C90
CONECT      H44    1 C91
CONECT      H45    1 C92
CONECT      H46    1 C95
CONECT      H47    1 C96
CONECT      H48    1 C96
CONECT      H49    1 C96
CONECT      H50    1 C97
CONECT      H51    1 C97
CONECT      H52    1 C97
CONECT      H53    1 N5
CONECT      H54    1 N82
CONECT      H56    1 O46
END   
HET    E6V             95
HETNAM     E6V (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2
HETNAM   2 E6V -yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxye
HETNAM   3 E6V thyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dio
HETNAM   4 E6V ne
FORMUL      E6V    C33 H55 N3 O4

RESIDUE   E6W     29
CONECT      C4     3 C5   C13  C3
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C11
CONECT      N1     2 C15  C
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C6   C10  H5
CONECT      C12    3 C5   BR   N
CONECT      C13    3 C4   C14  N
CONECT      C14    3 C13  C15  C1
CONECT      C15    3 N1   C14  O
CONECT      BR     1 C12
CONECT      N      3 C12  C13  H6
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C14  C2   C
CONECT      O      1 C15
CONECT      C      3 N1   C1   H9
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C
END   
HET    E6W             29
HETNAM     E6W 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
FORMUL      E6W    C16 H9 Br1 N2 O1

RESIDUE   E6Y     89
CONECT      C2     4 C4   C82  N1   H1
CONECT      C4     3 C2   N5   O81
CONECT      C12    4 C14  C38  C9   H2
CONECT      C14    4 C12  C17  H3   H4
CONECT      C17    4 C14  C20  H5   H6
CONECT      C20    4 C17  C23  H7   H8
CONECT      C23    4 C20  C26  H9   H10
CONECT      C26    4 C23  C29  H11  H12
CONECT      C29    4 C26  O32  H13  H14
CONECT      C33    4 C36  O32  H15  H16
CONECT      C36    3 C33  N1   O37
CONECT      C38    4 C12  H17  H18  H19
CONECT      C42    4 C46  C7   O44  H20
CONECT      C46    4 C42  N49  H21  H22
CONECT      C51    4 C52  C55  C58  N49
CONECT      C52    4 C51  C55  H23  H24
CONECT      C55    4 C51  C52  H25  H26
CONECT      C58    3 C51  C59  C66
CONECT      C59    3 C58  C61  H27
CONECT      C61    3 C59  C62  C68
CONECT      C62    3 C61  C64  H28
CONECT      C64    3 C62  C66  H29
CONECT      C66    3 C58  C64  H30
CONECT      C68    4 C61  C69  C73  C77
CONECT      C69    4 C68  H31  H32  H33
CONECT      C7     4 C42  C9   N5   H34
CONECT      C73    4 C68  H35  H36  H37
CONECT      C77    4 C68  H38  H39  H40
CONECT      C82    4 C2   H41  H42  H43
CONECT      C86    4 N1   H44  H45  H46
CONECT      C9     4 C12  C7   H47  H48
CONECT      N1     3 C2   C36  C86
CONECT      N49    3 C46  C51  H49
CONECT      N5     3 C4   C7   H51
CONECT      O32    2 C29  C33
CONECT      O37    1 C36
CONECT      O44    2 C42  H52
CONECT      O81    1 C4
CONECT      H1     1 C2
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C42
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 C52
CONECT      H24    1 C52
CONECT      H25    1 C55
CONECT      H26    1 C55
CONECT      H27    1 C59
CONECT      H28    1 C62
CONECT      H29    1 C64
CONECT      H30    1 C66
CONECT      H31    1 C69
CONECT      H32    1 C69
CONECT      H33    1 C69
CONECT      H34    1 C7
CONECT      H35    1 C73
CONECT      H36    1 C73
CONECT      H37    1 C73
CONECT      H38    1 C77
CONECT      H39    1 C77
CONECT      H40    1 C77
CONECT      H41    1 C82
CONECT      H42    1 C82
CONECT      H43    1 C82
CONECT      H44    1 C86
CONECT      H45    1 C86
CONECT      H46    1 C86
CONECT      H47    1 C9
CONECT      H48    1 C9
CONECT      H49    1 N49
CONECT      H51    1 N5
CONECT      H52    1 O44
END   
HET    E6Y             89
HETNAM     E6Y (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cycloprop
HETNAM   2 E6Y yl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-di
HETNAM   3 E6Y azacyclohexadecane-3,6-dione
FORMUL      E6Y    C31 H51 N3 O4

RESIDUE   E6Z     60
CONECT      C1     4 O1   H1   H2   H3
CONECT      C10    3 C9   N1   O2
CONECT      C11    3 C25  C5   N2
CONECT      C12    4 C13  C18  N3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C18    4 C12  C17  H15  H16
CONECT      C19    3 C20  N3   O3
CONECT      C2     3 C3   C7   O1
CONECT      C20    4 C19  C21  C25  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    4 C23  C25  H22  H23
CONECT      C25    4 C11  C20  C24  H24
CONECT      C3     3 C2   C4   H25
CONECT      C4     3 C3   C5   H26
CONECT      C5     3 C11  C4   C6
CONECT      C6     3 C5   C7   H27
CONECT      C7     3 C2   C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     2 C10  C8
CONECT      N1     3 C10  H28  H29
CONECT      N2     2 C11  N3
CONECT      N3     3 C12  C19  N2
CONECT      O1     2 C1   C2
CONECT      O2     1 C10
CONECT      O3     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 C6
CONECT      H28    1 N1
CONECT      H29    1 N1
END   
HET    E6Z             60
HETNAM     E6Z  3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexa
HETNAM   2 E6Z hydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
FORMUL      E6Z    C25 H29 N3 O3

RESIDUE   E70     43
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      OAS    2 CAA  CAV
CONECT      CAV    3 OAS  CAL  CAM
CONECT      CAL    3 CAV  CAN  HAL
CONECT      CAN    3 CAL  CAW  HAN
CONECT      CAM    3 CAV  CAO  HAM
CONECT      CAO    3 CAM  CAW  HAO
CONECT      CAW    3 CAN  CAO  SAZ
CONECT      SAZ    4 CAW  OAB  OAC  NAR
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      NAR    3 SAZ  CAX HNAR
CONECT      CAX    3 NAR  CAG  CAY
CONECT      CAG    3 CAX  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  NAP  HAF
CONECT      NAP    2 CAF  CAY
CONECT      CAY    3 CAX  NAP  NAQ
CONECT      NAQ    3 CAY  CAU HNAQ
CONECT      CAU    3 NAQ  CAJ  CAK
CONECT      CAJ    3 CAU  CAH  HAJ
CONECT      CAH    3 CAJ  CAT  HAH
CONECT      CAT    3 CAH  OAD  CAI
CONECT      OAD    2 CAT HOAD
CONECT      CAI    3 CAT  CAK  HAI
CONECT      CAK    3 CAU  CAI  HAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HNAR    1 NAR
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAQ    1 NAQ
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    E70             43
HETNAM     E70 N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxyben
HETNAM   2 E70 zenesulfonamide
FORMUL      E70    C18 H17 N3 O4 S1

RESIDUE   E71     40
CONECT      F2     1 C6
CONECT      C6     3 F2   C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C9   C8
CONECT      C9     3 C7   O    C10
CONECT      O      2 C9   N1
CONECT      N1     2 O    C8
CONECT      C8     3 C7   N1   H5
CONECT      C10    3 C9   C16  C11
CONECT      C16    3 C10  N3   H8
CONECT      N3     3 C16  C15  H1
CONECT      C15    3 N3   C11  N2
CONECT      C11    3 C10  C15  C12
CONECT      N2     2 C15  C14
CONECT      C14    3 N2   C13  H7
CONECT      C13    3 C14  C12  C17
CONECT      C12    3 C11  C13  H6
CONECT      C17    3 C13  C21  C18
CONECT      C21    3 C17  C20  H12
CONECT      C20    3 C21  N4   H11
CONECT      N4     2 C20  C19
CONECT      C19    3 N4   C18  H10
CONECT      C18    3 C17  C19  H9
CONECT      H4     1 C5
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H5     1 C8
CONECT      H8     1 C16
CONECT      H1     1 N3
CONECT      H7     1 C14
CONECT      H6     1 C12
CONECT      H12    1 C21
CONECT      H11    1 C20
CONECT      H10    1 C19
CONECT      H9     1 C18
END   
HET    E71             40
HETNAM     E71 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4
HETNAM   2 E71 -yl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      E71    C21 H12 F2 N4 O1

RESIDUE   E72     91
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAU
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   CAC
CONECT      C6     3 N1   C5   NAN
CONECT      CAA    3 CAB  CAF  OAK
CONECT      CAB    3 CAA  CAC  OAL
CONECT      CAC    3 C5   CAB  HAC
CONECT      CAF    3 C4   CAA  HAF
CONECT      OAK    2 CAA  CBB
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  HAM HAMA HAMB
CONECT      NAN    3 C6   CAO HNAN
CONECT      CAO    4 NAN  CAP  CAT  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CBH
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAO  CAS  HAT HATA
CONECT      NAU    3 C2   CAV HNAU
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAX  CAZ  CBA
CONECT      CAZ    4 NAY  HAZ HAZA HAZB
CONECT      CBA    4 NAY  HBA HBAA HBAB
CONECT      CBB    4 OAK  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  NBG  HBF HBFA
CONECT      NBG    3 CBF HNBG HNBA
CONECT      CBH    4 NAR  CBI  HBH HBHA
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  NBM  HBL HBLA
CONECT      NBM    3 CBL HNBM HNBB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAU    1 NAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HNBG    1 NBG
CONECT     HNBA    1 NBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBM    1 NBM
CONECT     HNBB    1 NBM
END   
HET    E72             91
HETNAM     E72 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin
HETNAM   2 E72 -4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazol
HETNAM   3 E72 ine-2,4-diamine
FORMUL      E72    C29 H52 N8 O2

RESIDUE   E74     78
CONECT      C3     4 C5   C47  N1   H1
CONECT      C5     4 C3   C8   H2   H3
CONECT      C8     3 C5   C16  C9
CONECT      C11    3 C12  C18  C9
CONECT      C12    3 C11  C14  H4
CONECT      C18    4 C11  C21  H5   H6
CONECT      C14    3 C12  C16  H7
CONECT      C16    3 C8   C14  H8
CONECT      C21    4 C18  C24  H9   H10
CONECT      C24    4 C21  C27  H11  H12
CONECT      C27    4 C24  N30  H13  H14
CONECT      C32    3 C38  N30  N33
CONECT      C34    3 C35  N33  O42
CONECT      C35    3 C34  C37  H15
CONECT      C37    3 C35  C38  C40
CONECT      C38    3 C32  C37  H16
CONECT      C40    3 C37  N1   O41
CONECT      C43    4 O42  H17  H18  H19
CONECT      C47    4 C3   C51  O49  H20
CONECT      C51    4 C47  N54  H21  H22
CONECT      C56    4 C59  N54  H23  H24
CONECT      C59    3 C56  C60  C67
CONECT      C60    3 C59  C62  H25
CONECT      C62    3 C60  C63  C69
CONECT      C63    3 C62  C65  H26
CONECT      C65    3 C63  C67  H27
CONECT      C67    3 C59  C65  H28
CONECT      C69    4 C62  C71  C75  H29
CONECT      C71    4 C69  H30  H31  H32
CONECT      C75    4 C69  H33  H34  H35
CONECT      C9     3 C8   C11  H36
CONECT      N1     3 C3   C40  H37
CONECT      N30    3 C27  C32  H38
CONECT      N33    2 C32  C34
CONECT      N54    3 C51  C56  H39
CONECT      O41    1 C40
CONECT      O42    2 C34  C43
CONECT      O49    2 C47  H41
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C12
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C35
CONECT      H16    1 C38
CONECT      H17    1 C43
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 C47
CONECT      H21    1 C51
CONECT      H22    1 C51
CONECT      H23    1 C56
CONECT      H24    1 C56
CONECT      H25    1 C60
CONECT      H26    1 C63
CONECT      H27    1 C65
CONECT      H28    1 C67
CONECT      H29    1 C69
CONECT      H30    1 C71
CONECT      H31    1 C71
CONECT      H32    1 C71
CONECT      H33    1 C75
CONECT      H34    1 C75
CONECT      H35    1 C75
CONECT      H36    1 C9
CONECT      H37    1 N1
CONECT      H38    1 N30
CONECT      H39    1 N54
CONECT      H41    1 O49
END   
HET    E74             78
HETNAM     E74 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methy
HETNAM   2 E74 l}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1
HETNAM   3 E74 .1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
FORMUL      E74    C31 H40 N4 O3

RESIDUE   E75     48
CONECT      O2     2 C10  H10
CONECT      C10    4 O2   C9   C11  H9
CONECT      C9     4 C10  C8   H8   H7
CONECT      C8     4 C9   C7   H6   H5
CONECT      C11    4 C10  C12  H12  H11
CONECT      C12    4 C11  C7   H14  H13
CONECT      C7     4 C8   C12  N4   H4
CONECT      N4     3 C7   C4   H3
CONECT      C4     3 N4   N2   N3
CONECT      N2     2 C4   C3
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   C6   H1
CONECT      C6     3 C5   C3   H2
CONECT      C3     3 N2   C6   C2
CONECT      C2     3 C3   C13  C1
CONECT      C13    3 C2   C14  O1
CONECT      C14    4 C13  H16  H15  H17
CONECT      O1     2 C13  N1
CONECT      C1     3 C2   N1   C15
CONECT      N1     2 O1   C1
CONECT      C15    3 C1   C20  C16
CONECT      C20    3 C15  C19  H22
CONECT      C19    3 C20  C18  H21
CONECT      C18    3 C19  C17  H20
CONECT      C17    3 C18  C16  H19
CONECT      C16    3 C15  C17  H18
CONECT      H10    1 O2
CONECT      H9     1 C10
CONECT      H8     1 C9
CONECT      H7     1 C9
CONECT      H6     1 C8
CONECT      H5     1 C8
CONECT      H12    1 C11
CONECT      H11    1 C11
CONECT      H14    1 C12
CONECT      H13    1 C12
CONECT      H4     1 C7
CONECT      H3     1 N4
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H17    1 C14
CONECT      H22    1 C20
CONECT      H21    1 C19
CONECT      H20    1 C18
CONECT      H19    1 C17
CONECT      H18    1 C16
END   
HET    E75             48
HETNAM     E75 trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidi
HETNAM   2 E75 n-2-yl]amino}cyclohexanol
FORMUL      E75    C20 H22 N4 O2

RESIDUE   E77     62
CONECT      C5     4 C2   C9   O7   H1
CONECT      C13    3 C14  N11  O61
CONECT      C15    3 C17  C14  H2
CONECT      C17    3 C15  C18  O34
CONECT      C20    3 C21  C18  C23
CONECT      C21    3 C20  C14  H3
CONECT      C26    4 N25  H4   H5   H6
CONECT      C14    3 C13  C15  C21
CONECT      C18    3 C17  C20  H7
CONECT      C2     4 C5   O1   H8   H9
CONECT      C23    3 C20  N25  O24
CONECT      C30    4 N25  H10  H11  H12
CONECT      C35    4 C38  O34  H13  H14
CONECT      C38    4 C35  C41  H15  H16
CONECT      C41    4 C38  C44  H17  H18
CONECT      C44    4 C41  O47  H19  H20
CONECT      C48    3 C49  C56  O47
CONECT      C49    3 C48  C51  H21
CONECT      C51    3 C49  C52  C58
CONECT      C52    3 C51  C54  H22
CONECT      C54    3 C52  C56  H23
CONECT      C56    3 C48  C54  H24
CONECT      C58    4 C51  C9   H25  H26
CONECT      C9     4 C5   C58  N11  H27
CONECT      N11    3 C13  C9   H28
CONECT      N25    3 C26  C23  C30
CONECT      O1     2 C2   H29
CONECT      O24    1 C23
CONECT      O34    2 C17  C35
CONECT      O47    2 C44  C48
CONECT      O61    1 C13
CONECT      O7     2 C5   H30
CONECT      H1     1 C5
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C18
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C44
CONECT      H20    1 C44
CONECT      H21    1 C49
CONECT      H22    1 C52
CONECT      H23    1 C54
CONECT      H24    1 C56
CONECT      H25    1 C58
CONECT      H26    1 C58
CONECT      H27    1 C9
CONECT      H28    1 N11
CONECT      H29    1 O1
CONECT      H30    1 O7
END   
HET    E77             62
HETNAM     E77 (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,
HETNAM   2 E77 16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22
HETNAM   3 E77 ),7,9,17,19-hexaene-19-carboxamide
FORMUL      E77    C24 H30 N2 O6

RESIDUE   E78     49
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C1   C2   C7
CONECT      C7     3 C3   C8   S26
CONECT      C8     3 C7   C17  N21
CONECT      C9     3 N23  N21  S26
CONECT      C10    3 C4   N22  O24
CONECT      C11    3 N23  C18  O25
CONECT      C12    4 C5   N22  H3   H4
CONECT      C13    4 C14  C15  H5   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C13  C14  C20  H9
CONECT      C16    4 C6   H10  H11  H12
CONECT      C19    4 C20  H13  H14  H15
CONECT      C20    4 C15  C19  N22  H16
CONECT      N23    3 C9   C11  H17
CONECT      C4     3 C10  C5   C6
CONECT      C5     3 C1   C12  C4
CONECT      C6     3 C2   C16  C4
CONECT      C17    4 C8   H18  H19  H20
CONECT      C18    4 C11  H21  H22  H23
CONECT      N21    2 C8   C9
CONECT      N22    3 C10  C12  C20
CONECT      O24    1 C10
CONECT      O25    1 C11
CONECT      S26    2 C7   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 N23
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
END   
HET    E78             49
HETNAM     E78 ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxid
HETNAM   2 E78 anylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-y
HETNAM   3 E78 l]ethanamide
FORMUL      E78    C20 H23 N3 O2 S1

RESIDUE   E79     23
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C9   N3   H4
CONECT      C4     4 C6   N3   O5   H5
CONECT      C6     3 C4   O7   O8
CONECT      C9     4 C2   C10  H6   H7
CONECT      C10    3 C9   O11  O12
CONECT      N3     3 C2   C4   H8
CONECT      O5     2 C4   H10
CONECT      O7     1 C6
CONECT      O8     2 C6   H11
CONECT      O11    2 C10  H12
CONECT      O12    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 N3
CONECT      H10    1 O5
CONECT      H11    1 O8
CONECT      H12    1 O11
END   
HET    E79             23
HETNAM     E79 (3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]a
HETNAM   2 E79 mino]butanoic acid
FORMUL      E79    C6 H11 N1 O5

RESIDUE   E7A     66
CONECT      C2     4 C5   O1   H1   H2
CONECT      C5     4 C2   O7   C9   H3
CONECT      O7     2 C5   H4
CONECT      C15    3 C14  C17  H5
CONECT      C18    3 C17  C20  H6
CONECT      C13    3 C14  N11  O65
CONECT      C14    3 C15  C13  C21
CONECT      C17    3 C15  C18  O34
CONECT      C20    3 C18  C21  C23
CONECT      C21    3 C14  C20  H7
CONECT      C23    3 C20  N25  O24
CONECT      C26    4 N25  H8   H9   H10
CONECT      C30    4 N25  H11  H12  H13
CONECT      C35    4 C38  O34  H14  H15
CONECT      C38    4 C35  C41  H16  H17
CONECT      C41    4 C38  C44  H18  H19
CONECT      C44    4 C41  C47  H20  H21
CONECT      C47    4 C44  C50  H22  H23
CONECT      C50    4 C47  C53  H24  H25
CONECT      C53    4 C50  C56  H26  H27
CONECT      C56    4 C53  C58  C61  H28
CONECT      C58    4 C56  C9   H29  H30
CONECT      C61    4 C56  H31  H32  H33
CONECT      C9     4 C5   C58  N11  H34
CONECT      N11    3 C13  C9   H35
CONECT      N25    3 C23  C26  C30
CONECT      O1     2 C2   H36
CONECT      O24    1 C23
CONECT      O34    2 C17  C35
CONECT      O65    1 C13
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 O7
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H20    1 C44
CONECT      H21    1 C44
CONECT      H22    1 C47
CONECT      H23    1 C47
CONECT      H24    1 C50
CONECT      H25    1 C50
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C56
CONECT      H29    1 C58
CONECT      H30    1 C58
CONECT      H31    1 C61
CONECT      H32    1 C61
CONECT      H33    1 C61
CONECT      H34    1 C9
CONECT      H35    1 N11
CONECT      H36    1 O1
END   
HET    E7A             66
HETNAM     E7A (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl
HETNAM   2 E7A -14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17
HETNAM   3 E7A -triene-17-carboxamide
FORMUL      E7A    C23 H36 N2 O5

RESIDUE   E7B    123
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   H30 H30A H30B
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   O2   C7   H6
CONECT      O2     2 C6   C10
CONECT      C7     4 C6   C25  C8   H7
CONECT      C25    4 C7   H25 H25A H25B
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 O2   C9   O1   C11
CONECT      O1     2 C10  C14
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C28  C14  H13
CONECT      C28    4 C13  H28 H28A H28B
CONECT      C14    4 O1   C13  C15  H14
CONECT      C15    4 C14  C26  C16  H15
CONECT      C26    4 C15  H26 H26A H26B
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  O4   C19  H18
CONECT      O4     2 C18  HO4
CONECT      C19    4 C18  C27  C20  H19
CONECT      C27    4 C19  H27 H27A H27B
CONECT      C20    3 C19  O13  C21
CONECT      O13    1 C20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  O5   C23  H22
CONECT      O5     2 C22  HO5
CONECT      C23    4 C22  O6   C24  H23
CONECT      O6     2 C23  C29
CONECT      C29    4 O6   H29 H29A H29B
CONECT      C24    4 C23  C31  O7   H24
CONECT      C31    4 C24  C33  C32  H31
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O7     2 C24  C1'
CONECT      C1'    3 O7   O12  C2'
CONECT      O12    1 C1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O11  C4'  H3'
CONECT      O11    2 C3' HO11
CONECT      C4'    3 C3'  C7'  C5'
CONECT      C7'    3 C4'  O14  O9
CONECT      O14    1 C7'
CONECT      O9     2 C7'  HO9
CONECT      C5'    3 C4'  C41  C6'
CONECT      C41    4 C5'  H41 H41A H41B
CONECT      C6'    3 C5'  O10  O8
CONECT      O10    1 C6'
CONECT      O8     2 C6'  HO8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      HO4    1 O4
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      HO5    1 O5
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO11    1 O11
CONECT      HO9    1 O9
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      HO8    1 O8
END   
HET    E7B            123
HETNAM     E7B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,
HETNAM   2 E7B 9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-diox
HETNAM   3 E7B aspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl
HETNAM   4 E7B -1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopro
HETNAM   5 E7B pyl]-3-methylbut-2-enedioic acid
FORMUL      E7B    C41 H68 O14

RESIDUE   E7C     55
CONECT      CAB    4 CAU  H1   H2   H3
CONECT      CAU    3 CAB  CAC  CAI
CONECT      CAC    4 CAU  H4   H5   H6
CONECT      CAI    3 CAU  CAQ  H7
CONECT      CAQ    4 CAI  CBD  H8   H9
CONECT      CBD    3 CAQ  CAP  CBA
CONECT      CAP    3 CBD  CBB  H10
CONECT      CBA    3 CBD  OAH  CAL
CONECT      OAH    2 CBA  H11
CONECT      CAL    3 CBA  CAM  H12
CONECT      CAM    3 CAL  CBB  H13
CONECT      CBB    3 CAP  CAM  CAR
CONECT      CAR    4 CBB  CBE  H14  H15
CONECT      CBE    4 CAR  CAW  OAT  CAY
CONECT      CAW    3 CBE  OAE  OAS
CONECT      OAE    1 CAW
CONECT      OAS    2 CAW  CAA
CONECT      CAA    4 OAS  H16  H17  H18
CONECT      OAT    2 CBE  CAV
CONECT      CAV    3 OAT  OAD  CAX
CONECT      OAD    1 CAV
CONECT      CAX    3 CAV  OAF  CAY
CONECT      OAF    2 CAX  H19
CONECT      CAY    3 CBE  CAX  CBC
CONECT      CBC    3 CAY  CAN  CAO
CONECT      CAN    3 CBC  CAJ  H20
CONECT      CAJ    3 CAN  CAZ  H21
CONECT      CAZ    3 CAJ  OAG  CAK
CONECT      OAG    2 CAZ  H22
CONECT      CAK    3 CAZ  CAO  H23
CONECT      CAO    3 CBC  CAK  H24
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAI
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAP
CONECT      H11    1 OAH
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 OAF
CONECT      H20    1 CAN
CONECT      H21    1 CAJ
CONECT      H22    1 OAG
CONECT      H23    1 CAK
CONECT      H24    1 CAO
END   
HET    E7C             55
HETSYN     E7C Butyrolactone I
HETNAM     E7C methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-en
HETNAM   2 E7C yl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanyliden
HETNAM   3 E7C e-furan-2-carboxylate
FORMUL      E7C    C24 H24 O7

RESIDUE   E7D     58
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H26
CONECT      C05    4 C04  C06  H9   H27
CONECT      C06    4 C05  C07  C12  H10
CONECT      C07    4 C06  N08  H11  H12
CONECT      N08    3 C07  O09  C10
CONECT      O09    2 N08  H13
CONECT      C10    4 N08  O11  H14  H28
CONECT      O11    2 C10  H29
CONECT      C12    3 C06  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H15
CONECT      C15    4 N14  N16  H16  H17
CONECT      N16    3 C15  C17  H18
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    3 C17  C20  O29
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  C28
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  H23  H24  H25
CONECT      C28    3 C21  C25  O29
CONECT      O29    2 C19  C28
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 O09
CONECT      H14    1 C10
CONECT      H15    1 N14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 N16
CONECT      H19    1 C20
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C04
CONECT      H27    1 C05
CONECT      H28    1 C10
CONECT      H29    1 O11
END   
HET    E7D             58
HETNAM     E7D N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptan
HETNAM   2 E7D oyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
FORMUL      E7D    C20 H29 N3 O6

RESIDUE   E7E     39
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C13    3 C4   O14  N15
CONECT      C16    3 C17  C21  N15
CONECT      C17    3 C16  C20  H4
CONECT      C18    3 C19  C20  H5
CONECT      C19    3 C18  C21  H6
CONECT      C20    3 C17  C18  C22
CONECT      C21    3 C16  C19  H7
CONECT      C22    4 C20  N23  H8   H9
CONECT      C4     3 C1   C13  C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   H10
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   H11
CONECT      C10    3 C8   N11  O12
CONECT      N11    3 C10  H12  H13
CONECT      O12    1 C10
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H14
CONECT      N23    3 C22  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 N7
CONECT      H11    1 C9
CONECT      H12    1 N11
CONECT      H13    1 N11
CONECT      H14    1 N15
CONECT      H15    1 N23
CONECT      H16    1 N23
END   
HET    E7E             39
HETNAM     E7E ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarbox
HETNAM   2 E7E amide
FORMUL      E7E    C17 H16 N4 O2

RESIDUE   E7F     55
CONECT      C01    3 C02  C06  O02
CONECT      C02    3 C01  C03  C20
CONECT      C03    3 C02  C04  O03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  O01
CONECT      C06    3 C01  C05  H1
CONECT      C07    3 C04  C08  O04
CONECT      C08    4 C07  C09  H2   H3
CONECT      C09    4 C08  C10  H4   H5
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  O05
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    4 C21  O10  H10  H11
CONECT      C17    4 C18  C21  O09  H12
CONECT      C18    4 C17  C19  O07  H13
CONECT      C19    4 C18  C20  O08  H14
CONECT      C20    4 C02  C19  O06  H15
CONECT      C21    4 C16  C17  O06  H16
CONECT      O01    2 C05  H17
CONECT      O02    2 C01  H18
CONECT      O03    2 C03  H19
CONECT      O04    1 C07
CONECT      O05    2 C13  H20
CONECT      O06    2 C20  C21
CONECT      O07    2 C18  H21
CONECT      O08    2 C19  H22
CONECT      O09    2 C17  H23
CONECT      O10    2 C16  H24
CONECT      H1     1 C06
CONECT      H2     1 C08
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 O01
CONECT      H18    1 O02
CONECT      H19    1 O03
CONECT      H20    1 O05
CONECT      H21    1 O07
CONECT      H22    1 O08
CONECT      H23    1 O09
CONECT      H24    1 O10
END   
HET    E7F             55
HETNAM     E7F 1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxi
HETNAM   2 E7F danyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydro
HETNAM   3 E7F xyphenyl)propan-1-one
FORMUL      E7F    C21 H24 O10

RESIDUE   E7G     46
CONECT      C1'    4 C2'  N9   O4'  H1
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  O2'  H2
CONECT      C3'    4 C2'  C4'  O3'  H3
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      C6     3 C5   N1   O6
CONECT      C8     4 N7   N9   H7   H20
CONECT      N1     3 C2   C6   H21
CONECT      N2     3 C2   H8   H9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   C71
CONECT      N9     3 C1'  C4   C8
CONECT      O2'    2 C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      OP2    2 P    H13
CONECT      OP1    1 P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      C71    4 N7   C72  H14  H15
CONECT      C72    4 C71  H16  H17  H18
CONECT      OP3    2 P    H19
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C8
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H11    1 O2'
CONECT      H12    1 O3'
xxCONECT      H13    1 OP2
CONECT      H14    1 C71
CONECT      H15    1 C71
CONECT      H16    1 C72
CONECT      H17    1 C72
CONECT      H18    1 C72
xxCONECT      H19    1 OP3
CONECT      H20    1 C8
CONECT      H21    1 N1
END   
HET    E7G             46
HETNAM     E7G 7-ethyl, guanosine-5'-monophosphate
FORMUL      E7G    C12 H20 N5 O8 P1

RESIDUE   E7H     50
CONECT      C1     4 C8   C9   C10  H1
CONECT      C2     4 C3   C7   H2   H3
CONECT      C3     4 C2   C11  C4   C8
CONECT      C11    3 C3   N12  O13
CONECT      C15    3 C16  C18  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C20  H6
CONECT      C18    3 C15  C19  N12
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C17  C19  N21
CONECT      C22    3 C23  C24  N21
CONECT      C23    3 C19  C22  H7
CONECT      C24    3 C22  N25  O26
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   C9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C2   C6   C10  N14
CONECT      C8     4 C1   C3   H13  H14
CONECT      C9     4 C1   C5   H15  H16
CONECT      C10    4 C1   C7   H17  H18
CONECT      N12    3 C11  C18  H19
CONECT      O13    1 C11
CONECT      N14    3 C7   H20  H21
CONECT      N21    3 C20  C22  H23
CONECT      N25    3 C24  H24  H25
CONECT      O26    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C23
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 N12
CONECT      H20    1 N14
CONECT      H21    1 N14
CONECT      H23    1 N21
CONECT      H24    1 N25
CONECT      H25    1 N25
END   
HET    E7H             50
HETNAM     E7H 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1
HETNAM   2 E7H ~{H}-indole-2-carboxamide
FORMUL      E7H    C20 H24 N4 O2

RESIDUE   E7I     15
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      O      1 C
CONECT      C      3 O    SE   C1
CONECT      SE     2 C    H5
CONECT      C1     3 C2   C6   C
CONECT      C3     3 C2   C4   H6
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 SE
CONECT      H6     1 C3
END   
HET    E7I             15
HETNAM     E7I benzoselenoate
FORMUL      E7I    C7 H6 O Se

RESIDUE   E7L     35
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    SAG
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD1  CD2  H7
CONECT      CD1    4 CG   H8   H9   H10
CONECT      CD2    4 CG   H11  H12  H13
CONECT      CAB    3 CAC  NAA  OAD
CONECT      CAC    4 CAB  H14  H15  H16
CONECT      CAE    4 CAF  NAA  H17  H18
CONECT      CAF    4 CAE  SAG  H19  H20
CONECT      NAA    3 CAB  CAE  H21
CONECT      OAD    1 CAB
CONECT      SAG    2 C    CAF
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD1
CONECT      H9     1 CD1
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAE
CONECT      H18    1 CAE
CONECT      H19    1 CAF
CONECT      H20    1 CAF
CONECT      H21    1 NAA
END   
HET    E7L             35
HETNAM     E7L S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethio
HETNAM   2 E7L ate
FORMUL      E7L    C10 H20 N2 O2 S1

RESIDUE   E7M     70
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      C4     3 C1   N3   N2
CONECT      C5     3 C6   N2   C7
CONECT      C6     3 C5   N3   H4
CONECT      C8     2 C9   C7
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  C15
CONECT      C11    4 C10  H5   H6   H7
CONECT      C12    3 C9   C13  H8
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C10  C14  H10
CONECT      C16    3 C13  O1   N4
CONECT      C18    3 C19  C17  H11
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19  F1   F2   F3
CONECT      C21    3 C19  C22  C24
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C17  H13
CONECT      C24    4 C21  N5   H14  H15
CONECT      C25    4 C26  N5   H16  H17
CONECT      C26    4 C25  N6   H18  H19
CONECT      C27    4 C28  N6   H20  H21
CONECT      C28    4 C27  O2   H22  H23
CONECT      C29    4 C30  O2   H24  H25
CONECT      C30    4 C29  N6   H26  H27
CONECT      O1     1 C16
CONECT      O2     2 C28  C29
CONECT      N1     2 C3   N2
CONECT      N3     2 C4   C6
CONECT      N4     3 C16  C17  H28
CONECT      N5     3 C24  C25  H29
CONECT      N6     3 C26  C27  C30
CONECT      N2     3 C4   C5   N1
CONECT      C7     2 C5   C8
CONECT      C17    3 C18  C23  N4
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 N4
CONECT      H29    1 N5
END   
HET    E7M             70
HETNAM     E7M 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4
HETNAM   2 E7M -({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluorom
HETNAM   3 E7M ethyl)phenyl]benzamide
FORMUL      E7M    C30 H29 F3 N6 O2

RESIDUE   E7N     65
CONECT      C15    4 C14  N10 H151 H152
CONECT      C17    3 C06  C16 H171
CONECT      C20    3 C21  C19  C34
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C30  N23
CONECT      C26    4 C25  C27 H262 H261
CONECT      C02    3 C19  N01  N03
CONECT      C04    3 C05  N03 H041
CONECT      C05    3 C04  C06  C18
CONECT      C06    3 C17  C05  C07
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C16  N10
CONECT      C11    4 C12  N10 H112 H111
CONECT      C12    4 C11  N13 H121 H122
CONECT      C14    4 C15  N13 H142 H141
CONECT      C16    3 C17  C09 H161
CONECT      C18    3 C05  C19 H181
CONECT      C19    3 C20  C02  C18
CONECT      C25    4 C26  S24 H251 H252
CONECT      C27    4 C26 H273 H271 H272
CONECT      C30    3 C22  C33  O31
CONECT      C32    4 O31 H321 H323 H322
CONECT      C33    3 C30  C34 H331
CONECT      C34    3 C20  C33 H341
CONECT      N01    3 C02 H012 H011
CONECT      N03    2 C02  C04
CONECT      N10    3 C15  C09  C11
CONECT      N13    3 C12  C14 H131
CONECT      N23    3 C22  S24 H231
CONECT      O28    1 S24
CONECT      O29    1 S24
CONECT      O31    2 C30  C32
CONECT      S24    4 C25  N23  O28  O29
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H041    1 C04
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H321    1 C32
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H012    1 N01
CONECT     H011    1 N01
CONECT     H131    1 N13
CONECT     H231    1 N23
END   
HET    E7N             65
HETNAM     E7N ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-y
HETNAM   2 E7N l]-2-methoxy-phenyl]propane-1-sulfonamide
FORMUL      E7N    C25 H31 N5 O3 S1

RESIDUE   E7O     35
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C05  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C04  C09  N11
CONECT      C12    3 C14  N11  O13
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O21  O22
CONECT      N11    3 C10  C12 H111
CONECT      O13    1 C12
CONECT      O21    2 C20  H1
CONECT      O22    1 C20
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H111    1 N11
CONECT      H1     1 O21
END   
HET    E7O             35
HETNAM     E7O 2-(naphthalen-1-ylcarbamoyl)benzoic acid
FORMUL      E7O    C18 H13 N O3

RESIDUE   E7P     21
CONECT      O1     2 P    H1
CONECT      O2     1 P
CONECT      C1     4 C2   P    H2   H3
CONECT      C4     3 C3   O5   O4
CONECT      C3     4 C4   C2   N    H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      O5     1 C4
CONECT      O4     2 C4   H7
CONECT      N      3 C3   H8   H9
CONECT      P      4 O1   O2   C1   O3
CONECT      O3     2 P    H11
xxCONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 O4
CONECT      H8     1 N
CONECT      H9     1 N
xxCONECT      H11    1 O3
END   
HET    E7P             21
HETNAM     E7P (2S)-2-amino-4-phosphonobutanoic acid
FORMUL      E7P    C4 H10 N1 O5 P1

RESIDUE   E7Q     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  C05  H8   H9
CONECT      C05    4 C04  C06  H10  H11
CONECT      C06    3 C05  N08  O07
CONECT      C10    4 C11  C22  N08  H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    3 C11  N14  O13
CONECT      C15    3 C16  C21  N14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C20  CL
CONECT      C20    3 C18  C21  H17
CONECT      C21    3 C15  C20  H18
CONECT      C22    3 C10  N14  O23
CONECT      N08    3 C06  C10  O09
CONECT      N14    3 C12  C15  C22
CONECT      O07    1 C06
CONECT      O09    2 N08  H19
CONECT      O13    1 C12
CONECT      O23    1 C22
CONECT      CL     1 C18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 O09
END   
HET    E7Q             42
HETNAM     E7Q ~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)
HETNAM   2 E7Q pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide
FORMUL      E7Q    C16 H19 Cl1 N2 O4

RESIDUE   E7R     30
CONECT      N      3 C2   C3   C5
CONECT      C      4 C1   H1   H2   H3
CONECT      O      1 C6
CONECT      C1     4 C    C2   H4   H5
CONECT      C2     4 N    C1   H6   H7
CONECT      C3     3 N    N1   H8
CONECT      C4     3 C5   N1   N3
CONECT      C5     3 N    C4   C6
CONECT      C6     3 O    C5   N2
CONECT      C7     4 N2   H9   H10  H11
CONECT      C8     3 N2   N3   O1
CONECT      C9     4 N3   H12  H13  H14
CONECT      N1     2 C3   C4
CONECT      N2     3 C6   C7   C8
CONECT      N3     3 C4   C8   C9
CONECT      O1     1 C8
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C9
END   
HET    E7R             30
HETNAM     E7R 1,3-dimethyl-7-propyl-purine-2,6-dione
FORMUL      E7R    C10 H14 N4 O2

RESIDUE   E7S     25
CONECT      C10    3 C04  N09  C11
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C12
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C10  C03  N05
CONECT      N05    3 C04  C06  H5
CONECT      C06    3 N05  C07  N09
CONECT      C07    4 C06  O08  H6   H7
CONECT      O08    2 C07  H8
CONECT      N09    2 C10  C06
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C02  C11  C13
CONECT      C13    4 C12  H11  H12  H13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 N05
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 O08
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
END   
HET    E7S             25
HETNAM     E7S (5,6-dimethyl-1H-benzimidazol-2-yl)methanol
FORMUL      E7S    C10 H12 N2 O1

RESIDUE   E7T     51
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C5   C31  H3
CONECT      C5     4 C3   C6  H51C H52C
CONECT      C6     4 C5   O7   C8   C32
CONECT      O7     2 C6   H7
CONECT      C8     4 C6   N10  C23  H8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C22
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  C22
CONECT      N16    3 C15  C18  H16
CONECT      C18    3 N16  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C11  C15  C21
CONECT      C23    3 C8   C24  C31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  F26  C27
CONECT      F26    1 C25
CONECT      C27    3 C25  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C27  O30  C31
CONECT      O30    2 C29  H30
CONECT      C31    3 C3   C23  C29
CONECT      C32    4 C6   F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 O7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H30    1 O30
END   
HET    E7T             51
HETNAM     E7T 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxida
HETNAM   2 E7T nyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl
HETNAM   3 E7T ]amino]-1H-quinolin-2-one
FORMUL      E7T    C22 H19 F5 N2 O3

RESIDUE   E7U     76
CONECT      CAV    4 CBE  H1   H2   H3
CONECT      CAW    4 CAX  CBF  H4   H5
CONECT      CAX    4 CAW  CAY  H6   H7
CONECT      CAY    4 CAX  CAZ  CBH  H8
CONECT      CAZ    4 CAY  H9   H10  H11
CONECT      CBD    4 CBN  H12  H13  H14
CONECT      CBE    4 CAV  CBF  CBO  H15
CONECT      CBF    4 CAW  CBE  OBG  OBQ
CONECT      CBH    4 CAY  OBG  H16  H17
CONECT      CBK    4 CCG  H18  H19  H20
CONECT      CBL    4 CBM  CCH  H21  H22
CONECT      CBM    4 CBL  CBN  H23  H24
CONECT      CBN    4 CBD  CBM  CBO  CCJ
CONECT      CBO    4 CBE  CBN  CBP  H25
CONECT      CBP    4 CBO  OBQ  CCK  H26
CONECT      OBG    2 CBF  CBH
CONECT      OBQ    2 CBF  CBP
CONECT      CDA    4 CDB  CCZ  H27  H28
CONECT      CDB    4 CDA  CDC  CCG  H29
CONECT      CDC    4 CDB  CDD  H30  H31
CONECT      CDD    4 CDC  CCI  H32  H33
CONECT      CCE    4 CCF  CCZ  OCD  H34
CONECT      CCF    4 CCE  CCG  H35  H36
CONECT      CCG    4 CBK  CDB  CCF  CCH
CONECT      CCH    4 CBL  CCG  CCI  H37
CONECT      CCI    4 CDD  CCH  CCJ  H38
CONECT      CCJ    4 CBN  CCI  CCK  H39
CONECT      CCK    4 CBP  CCJ  OCL  H40
CONECT      CCZ    4 CDA  CCE  OCY  H41
CONECT      OCD    2 CCE  H42
CONECT      OCL    2 CCK  H43
CONECT      OCY    2 CCZ  H44
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAY
CONECT      H9     1 CAZ
CONECT      H10    1 CAZ
CONECT      H11    1 CAZ
CONECT      H12    1 CBD
CONECT      H13    1 CBD
CONECT      H14    1 CBD
CONECT      H15    1 CBE
CONECT      H16    1 CBH
CONECT      H17    1 CBH
CONECT      H18    1 CBK
CONECT      H19    1 CBK
CONECT      H20    1 CBK
CONECT      H21    1 CBL
CONECT      H22    1 CBL
CONECT      H23    1 CBM
CONECT      H24    1 CBM
CONECT      H25    1 CBO
CONECT      H26    1 CBP
CONECT      H27    1 CDA
CONECT      H28    1 CDA
CONECT      H29    1 CDB
CONECT      H30    1 CDC
CONECT      H31    1 CDC
CONECT      H32    1 CDD
CONECT      H33    1 CDD
CONECT      H34    1 CCE
CONECT      H35    1 CCF
CONECT      H36    1 CCF
CONECT      H37    1 CCH
CONECT      H38    1 CCI
CONECT      H39    1 CCJ
CONECT      H40    1 CCK
CONECT      H41    1 CCZ
CONECT      H42    1 OCD
CONECT      H43    1 OCL
CONECT      H44    1 OCY
END   
HET    E7U             76
HETNAM     E7U (1S,2R,3R,4R,5'S,6S,7S,8S,9R,12R,13R,15S,16S,18R)-5',7,
HETNAM   2 E7U 9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^
HETNAM   3 E7U {4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol
FORMUL      E7U    C27 H44 O5

RESIDUE   E7V     53
CONECT      C2     3 C7   C1   C3
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   S15
CONECT      C7     3 C2   C8   H2
CONECT      C6     3 C5   C1   H3
CONECT      C8     3 C7   C11  N9
CONECT      C1     3 C2   C6   BR1
CONECT      C11    3 C8   O12  O13
CONECT      C3     3 C2   C4   N9
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C20  C18
CONECT      C20    3 C19  CL2  C21
CONECT      CL2    1 C20
CONECT      C21    3 C20  C16  H4
CONECT      C18    3 C19  C17  H5
CONECT      C17    3 C18  C16  H6
CONECT      C16    3 C21  C17  S15
CONECT      S15    2 C5   C16
CONECT      BR1    1 C1
CONECT      O12    2 C11  H7
CONECT      O13    1 C11
CONECT      N9     3 C8   C3   C14
CONECT      C14    4 N9   C24  H8   H9
CONECT      C24    3 C14  C25  C29
CONECT      C25    3 C24  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      C29    3 C24  C28  H12
CONECT      C28    3 C29  C27  H13
CONECT      C27    3 C26  C28  C30
CONECT      C30    3 C27  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  C34
CONECT      C33    4 N32  H14  H15  H16
CONECT      C34    4 N32  H17  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C21
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 O12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C29
CONECT      H13    1 C28
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C34
END   
HET    E7V             53
HETNAM     E7V 4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethy
HETNAM   2 E7V lcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
FORMUL      E7V    C25 H19 Br1 Cl2 N2 O3 S1

RESIDUE   E7W     54
CONECT      N1     3 C3   C23  H1
CONECT      C5     4 C7   C19  C3   H2
CONECT      C7     4 C5   C10  H3   H4
CONECT      C10    4 C7   C13  H5   H6
CONECT      C13    4 C10  C16  H7   H8
CONECT      C26    3 C27  C47  C25
CONECT      O21    1 C19
CONECT      C19    3 C5   O21  O20
CONECT      O20    2 C19  H9
CONECT      C16    4 C13  C3   H10  H11
CONECT      C3     4 N1   C5   C16  H12
CONECT      C23    3 N1   N28  N24
CONECT      N28    2 C23  C27
CONECT      C27    3 C26  N28  N29
CONECT      C47    3 C26  C49  H13
CONECT      C49    3 C47  C51  H14
CONECT      C51    3 C49  C53  H15
CONECT      C53    3 C51  C25  H16
CONECT      C25    3 C26  C53  N24
CONECT      N24    2 C23  C25
CONECT      N29    3 C27  C31  H17
CONECT      C31    3 N29  C39  C32
CONECT      C39    3 C31  C37  H18
CONECT      C37    3 C39  C35  H19
CONECT      C35    3 C37  C34  H20
CONECT      C34    3 C35  C32  C41
CONECT      C32    3 C31  C34  H21
CONECT      C41    4 C34  N44  H22  H23
CONECT      N44    3 C41  H24  H25
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 O20
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C3
CONECT      H13    1 C47
CONECT      H14    1 C49
CONECT      H15    1 C51
CONECT      H16    1 C53
CONECT      H17    1 N29
CONECT      H18    1 C39
CONECT      H19    1 C37
CONECT      H20    1 C35
CONECT      H21    1 C32
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 N44
CONECT      H25    1 N44
END   
HET    E7W             54
HETNAM     E7W (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quina
HETNAM   2 E7W zolin-2-yl]amino]cyclohexane-1-carboxylic acid
FORMUL      E7W    C22 H25 N5 O2

RESIDUE   E7X     54
CONECT      C2     3 N1   N3   H1
CONECT      C5     3 C6   C4   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H2
CONECT      N      4 CA   H3   H4   H5
CONECT      CA     4 N    C    CB   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     4 CB   N01  H10  H11
CONECT      CE     4 C01  N01  H12  H13
CONECT      C5'    4 C4'  N01  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H17
CONECT      O3'    2 C3'  H18
CONECT      C2'    4 C3'  O2'  C1'  H19
CONECT      O2'    2 C2'  H20
CONECT      C1'    4 O4'  C2'  N9   H21
CONECT      OXT    1 C
CONECT      C01    4 CE   O01  H22  H7
CONECT      N01    3 CG   CE   C5'
CONECT      N1     2 C2   C6
CONECT      O01    2 C01  H23
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N6     3 C6   H24  H25
CONECT      N7     2 C5   C8
CONECT      N9     3 C8   C1'  C4
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CG
CONECT      H11    1 CG
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C2'
CONECT      H20    1 O2'
CONECT      H21    1 C1'
CONECT      H22    1 C01
CONECT      H24    1 N6
CONECT      H25    1 N6
CONECT      H7     1 C01
CONECT      H23    1 O01
CONECT      H5     1 N
END   
HET    E7X             54
HETNAM     E7X (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9
HETNAM   2 E7X -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethy
HETNAM   3 E7X l)amino]-2-azaniumyl-butanoate
FORMUL      E7X    C16 H25 N7 O6

RESIDUE   E7Y     62
CONECT      C10    3 N01  O02  C09
CONECT      C11    3 C12  C06  H1
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    4 C16  C14  H5   H6
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C18  C20  H8
CONECT      C21    4 C22  C20  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  C24  H13  H14
CONECT      C25    4 C24  H15  H16  H17
CONECT      C18    4 C19  C17  H18  H19
CONECT      C20    3 C19  C21  H20
CONECT      N01    3 C10  C03  H21
CONECT      O02    1 C10
CONECT      C03    4 N01  C04  H22  H23
CONECT      C04    4 C03  O05  H24  H25
CONECT      O05    2 C04  H26
CONECT      C06    3 C11  C07  H27
CONECT      C07    4 C06  C08  H28  H29
CONECT      C08    4 C07  C09  H30  H31
CONECT      C09    4 C10  C08  H32  H33
CONECT      C14    3 C13  C15  H34
CONECT      C17    3 C16  C18  H35
CONECT      C24    4 C23  C25  H36  H37
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 N01
CONECT      H22    1 C03
CONECT      H23    1 C03
CONECT      H24    1 C04
CONECT      H25    1 C04
CONECT      H26    1 O05
CONECT      H27    1 C06
CONECT      H28    1 C07
CONECT      H29    1 C07
CONECT      H30    1 C08
CONECT      H31    1 C08
CONECT      H32    1 C09
CONECT      H33    1 C09
CONECT      H34    1 C14
CONECT      H35    1 C17
CONECT      H36    1 C24
CONECT      H37    1 C24
END   
HET    E7Y             62
HETSYN     E7Y N-arachidonoylethanolamine
HETNAM     E7Y (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetra
HETNAM   2 E7Y enamide
FORMUL      E7Y    C22 H37 N1 O2

RESIDUE   E7Z     19
CONECT      C4     3 C5   C3   O1
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   N
CONECT      C7     3 C6   O2   O3
CONECT      N      3 C6   C1   C2
CONECT      C1     4 N    H2   H3   H4
CONECT      C2     3 N    C3   H5
CONECT      C3     3 C4   C2   O4
CONECT      O1     1 C4
CONECT      O2     1 C7
CONECT      O3     2 C7   H7
CONECT      O4     2 C3   H8
CONECT      H1     1 C5
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H7     1 O3
CONECT      H8     1 O4
END   
HET    E7Z             19
HETNAM     E7Z 1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxyl
HETNAM   2 E7Z ic acid
FORMUL      E7Z    C7 H7 N1 O4

RESIDUE   E80     54
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAB    3 CAA  CAC  OAU
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  NAV
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    4 CAA  CAH  CAI  H4
CONECT      CAH    4 CAG  H5   H6   H7
CONECT      CAI    4 CAG  H8   H9   H10
CONECT      CAJ    4 CAK  OAU  H11  H12
CONECT      CAK    4 CAJ  CAL  CAM  H13
CONECT      CAL    4 CAK  H14  H15  H16
CONECT      CAM    4 CAK  H17  H18  H19
CONECT      CAN    4 CAO  NAV  H20  H21
CONECT      CAO    4 CAN  H22  H23  H24
CONECT      CAP    3 CAQ  NAV  NAW
CONECT      CAQ    3 CAP  CAR  H25
CONECT      CAR    3 CAQ  CAS  H26
CONECT      CAS    3 CAR  CAT  CAX
CONECT      CAT    3 CAS  NAW  H27
CONECT      CAX    3 CAS  OAY  OAZ
CONECT      NAV    3 CAD  CAN  CAP
CONECT      NAW    2 CAP  CAT
CONECT      OAU    2 CAB  CAJ
CONECT      OAY    2 CAX  H28
CONECT      OAZ    1 CAX
CONECT      H1     1 CAC
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAQ
CONECT      H26    1 CAR
CONECT      H27    1 CAT
CONECT      H28    1 OAY
END   
HET    E80             54
HETNAM     E80 6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amin
HETNAM   2 E80 o]pyridine-3-carboxylic acid
FORMUL      E80    C21 H28 N2 O3

RESIDUE   E81     28
CONECT      CAB    3 CAC  NAF  SAA
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAI  SAA
CONECT      CAI    3 CAE  OAJ  OAK
CONECT      CAL    3 CAM  CAQ  OAK
CONECT      CAM    3 CAL  CAN  H3
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAN  CAP  CAR
CONECT      CAP    3 CAO  CAQ  H5
CONECT      CAQ    3 CAL  CAP  H6
CONECT      CAR    4 CAO  OAS  H7   H8
CONECT      NAF    3 CAB  OAG  OAH
CONECT      OAG    1 NAF
CONECT      OAH    1 NAF
CONECT      OAJ    1 CAI
CONECT      OAK    2 CAI  CAL
CONECT      OAS    2 CAR  H9
CONECT      SAA    2 CAB  CAE
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAM
CONECT      H4     1 CAN
CONECT      H5     1 CAP
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H9     1 OAS
END   
HET    E81             28
HETNAM     E81 [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylat
HETNAM   2 E81 e
FORMUL      E81    C12 H9 N1 O5 S1

RESIDUE   E82     51
CONECT      C3     4 C15  N1   C5   H1
CONECT      C42    3 C44  C40  H2
CONECT      C44    3 C42  C36  H3
CONECT      C46    4 C39  N49  H4   H5
CONECT      C11    4 C14  C8   H6   H7
CONECT      C14    3 C11  C15  C22
CONECT      C15    3 C3   C14  C16
CONECT      C16    3 C15  C18  H8
CONECT      C18    3 C16  C20  H9
CONECT      C20    3 C18  C22  H10
CONECT      C22    3 C14  C20  H11
CONECT      C24    3 C26  O25  N1
CONECT      C26    3 C24  C27  C34
CONECT      C27    3 C26  C29  H12
CONECT      C29    3 C27  C30  C36
CONECT      C30    3 C29  C32  H13
CONECT      O25    1 C24
CONECT      N1     3 C3   C24  H14
CONECT      C8     4 C11  C5   H15  H16
CONECT      C5     4 C3   C8   H17  H18
CONECT      C34    3 C26  C32  H19
CONECT      C32    3 C30  C34  H20
CONECT      C36    3 C44  C29  C37
CONECT      C40    3 C42  C39  H21
CONECT      C39    3 C46  C40  C37
CONECT      C37    3 C36  C39  H22
CONECT      N49    3 C46  H23  H24
CONECT      H1     1 C3
CONECT      H2     1 C42
CONECT      H3     1 C44
CONECT      H4     1 C46
CONECT      H5     1 C46
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 N1
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C34
CONECT      H20    1 C32
CONECT      H21    1 C40
CONECT      H22    1 C37
CONECT      H23    1 N49
CONECT      H24    1 N49
END   
HET    E82             51
HETNAM     E82 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahy
HETNAM   2 E82 dronaphthalen-1-yl]benzamide
FORMUL      E82    C24 H24 N2 O1

RESIDUE   E83     52
CONECT      CAB    3 CAC  CAG  SAA
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  H3
CONECT      CAF    3 CAE  CAG  NAH
CONECT      CAG    3 CAB  CAF  H4
CONECT      CAJ    3 CAK  CAS  NAI
CONECT      CAK    3 CAJ  CAL  OAR
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H5
CONECT      CAN    3 CAM  CAO  H6
CONECT      CAO    3 CAN  CAP  H7
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAL  CAP  H9
CONECT      CAS    3 CAJ  CAT  OAU
CONECT      CAT    4 CAS  H10  H11  H12
CONECT      CAW    3 CAX  CBB  NAV
CONECT      CAX    3 CAW  CAY  H13
CONECT      CAY    3 CAX  CAZ  H14
CONECT      CAZ    3 CAY  CBA  H15
CONECT      CBA    3 CAZ  CBB  H16
CONECT      CBB    3 CAW  CBA  CBC
CONECT      CBC    3 CBB  OBD  OBE
CONECT      NAH    3 CAF  NAI  H17
CONECT      NAI    2 CAJ  NAH
CONECT      NAV    3 CAW  SAA  H18
CONECT      OAR    1 CAK
CONECT      OAU    1 CAS
CONECT      OBD    1 CBC
CONECT      OBE    2 CBC  H19
CONECT      OBF    1 SAA
CONECT      OBG    1 SAA
CONECT      SAA    4 CAB  NAV  OBF  OBG
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAG
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAX
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CBA
CONECT      H17    1 NAH
CONECT      H18    1 NAV
CONECT      H19    1 OBE
END   
HET    E83             52
HETNAM     E83 2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-
HETNAM   2 E83 ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
FORMUL      E83    C23 H19 N3 O6 S1

RESIDUE   E84     50
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C07  H3
CONECT      C13    3 C04  O14  O15
CONECT      C16    4 C17  O15  H4   H5
CONECT      C01    4 C02  C06  H6   H7
CONECT      C02    4 C01  C03  H8   H9
CONECT      C03    4 C02  C04  H10  H11
CONECT      C04    4 C13  C03  C05  C07
CONECT      C05    4 C04  C06  H12  H13
CONECT      C06    4 C01  C05  H14  H15
CONECT      C07    3 C12  C04  C08
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C10  C08  H17
CONECT      C17    4 C16  N18  H18  H19
CONECT      C19    4 C20  N18  H20  H21
CONECT      C20    4 C19  O21  H22  H23
CONECT      C22    4 C23  O21  H24  H25
CONECT      C23    4 C22  N18  H26  H27
CONECT      N18    3 C17  C19  C23
CONECT      O14    1 C13
CONECT      O15    2 C13  C16
CONECT      O21    2 C20  C22
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
END   
HET    E84             50
HETSYN     E84 PRE-084
HETNAM     E84 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
FORMUL      E84    C19 H27 N1 O3

RESIDUE   E85     43
CONECT      N1     3 N3   C6   H1
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   N26
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   N7
CONECT      C8     3 N10  N7   H2
CONECT      N12    3 C14  C11  H3
CONECT      C15    3 C17  C14  H4
CONECT      C17    3 C15  O24  C18
CONECT      C20    3 C22  C18  H5
CONECT      C22    3 C20  C14  H6
CONECT      C28    3 N26  C36  C29
CONECT      O24    2 C17  H7
CONECT      C18    3 C17  C20  H8
CONECT      C14    3 N12  C15  C22
CONECT      C11    3 C5   N12  N10
CONECT      N10    2 C8   C11
CONECT      N7     2 C6   C8
CONECT      N26    3 C4   C28  H9
CONECT      C36    3 C28  C34  H10
CONECT      C34    3 C36  C32  H11
CONECT      C32    3 C34  C31  H12
CONECT      C31    3 C32  C29  C38
CONECT      C29    3 C28  C31  H13
CONECT      C38    4 C31  N41  H14  H15
CONECT      N41    3 C38  H16  H17
CONECT      H1     1 N1
CONECT      H2     1 C8
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 O24
CONECT      H8     1 C18
CONECT      H9     1 N26
CONECT      H10    1 C36
CONECT      H11    1 C34
CONECT      H12    1 C32
CONECT      H13    1 C29
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 N41
CONECT      H17    1 N41
END   
HET    E85             43
HETNAM     E85 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4
HETNAM   2 E85 -d]pyrimidin-4-yl]amino]phenol
FORMUL      E85    C18 H17 N7 O1

RESIDUE   E86     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11 CL13
CONECT     CL13    1 C12
CONECT      N14    2 C5   C15
CONECT      C15    3 C2   N14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C20 HN18
CONECT      C20    3 N18  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C27  C29  H25
CONECT      C27    4 C25  O28  H27 H27A
CONECT      O28    2 C27 HO28
CONECT      C29    3 C25  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN18    1 N18
END   
HET    E86             54
HETNAM     E86 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-
HETNAM   2 E86 [(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
FORMUL      E86    C24 H22 Cl1 N5 O2

RESIDUE   E87    137
CONECT      C2     4 C3   C1   H1   H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C7     4 C8   C6   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      N      3 CA   C1   H14
CONECT      CA     4 N    C    CB   H15
CONECT      C      4 CA   O    H16  H17
CONECT      O      2 C    H18
CONECT      CB     4 CA   SG   H19  H20
CONECT      SG     2 CB   CA6
CONECT      C1     3 C2   N    O2
CONECT      C15    3 C21  O1   O21
CONECT      C21    4 C15  C31  H21  H22
CONECT      C31    4 C21  C41  H23  H24
CONECT      C4     4 C3   C5   H25  H26
CONECT      C41    4 C31  C51  H27  H28
CONECT      C51    4 C41  C61  H29  H30
CONECT      C6     4 C5   C7   H31  H32
CONECT      C61    4 C51  C71  H33  H34
CONECT      C71    4 C61  C81  H35  H36
CONECT      C81    4 C71  CC1  H37  H38
CONECT      C9     4 C10  C8   H39  H40
CONECT      CC1    4 C81  C90  H41  H42
CONECT      O1     1 C15
CONECT      O11    1 CA1
CONECT      O2     1 C1
CONECT      O21    2 C15  CA4
CONECT      C90    4 CC1  C92  H43  H44
CONECT      C91    4 C93  CB4  H45  H46
CONECT      C92    4 C90  C94  H47  H48
CONECT      C93    4 C91  C95  H49  H50
CONECT      C94    4 C92  C96  H51  H52
CONECT      C95    4 C93  C97  H53  H54
CONECT      C96    4 C94  C98  H55  H56
CONECT      C97    4 C95  C99  H57  H58
CONECT      C98    4 C96  H59  H60  H61
CONECT      C99    4 C97  H62  H63  H64
CONECT      CA1    3 O11  CA3  OB1
CONECT      CA2    4 CA4  OB1  H65  H66
CONECT      CA3    4 CA1  CA5  H67  H68
CONECT      CA4    4 O21  CA2  CA6  H69
CONECT      CA5    4 CA3  CA7  H70  H71
CONECT      CA6    4 SG   CA4  H72  H73
CONECT      CA7    4 CA5  CA8  H74  H75
CONECT      CA8    4 CA7  CA9  H76  H77
CONECT      CA9    4 CA8  CB2  H78  H79
CONECT      CB2    4 CA9  CB3  H80  H81
CONECT      CB3    4 CB2  CB4  H82  H83
CONECT      CB4    4 C91  CB3  H84  H85
CONECT      OB1    2 CA1  CA2
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N
CONECT      H15    1 CA
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 O
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C51
CONECT      H30    1 C51
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C61
CONECT      H34    1 C61
CONECT      H35    1 C71
CONECT      H36    1 C71
CONECT      H37    1 C81
CONECT      H38    1 C81
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H41    1 CC1
CONECT      H42    1 CC1
CONECT      H43    1 C90
CONECT      H44    1 C90
CONECT      H45    1 C91
CONECT      H46    1 C91
CONECT      H47    1 C92
CONECT      H48    1 C92
CONECT      H49    1 C93
CONECT      H50    1 C93
CONECT      H51    1 C94
CONECT      H52    1 C94
CONECT      H53    1 C95
CONECT      H54    1 C95
CONECT      H55    1 C96
CONECT      H56    1 C96
CONECT      H57    1 C97
CONECT      H58    1 C97
CONECT      H59    1 C98
CONECT      H60    1 C98
CONECT      H61    1 C98
CONECT      H62    1 C99
CONECT      H63    1 C99
CONECT      H64    1 C99
CONECT      H65    1 CA2
CONECT      H66    1 CA2
CONECT      H67    1 CA3
CONECT      H68    1 CA3
CONECT      H69    1 CA4
CONECT      H70    1 CA5
CONECT      H71    1 CA5
CONECT      H72    1 CA6
CONECT      H73    1 CA6
CONECT      H74    1 CA7
CONECT      H75    1 CA7
CONECT      H76    1 CA8
CONECT      H77    1 CA8
CONECT      H78    1 CA9
CONECT      H79    1 CA9
CONECT      H80    1 CB2
CONECT      H81    1 CB2
CONECT      H82    1 CB3
CONECT      H83    1 CB3
CONECT      H84    1 CB4
CONECT      H85    1 CB4
END   
HET    E87            137
HETNAM     E87 (2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfany
HETNAM   2 E87 l}propane-1,2-diyl ditetradecanoate
FORMUL      E87    C44 H85 N1 O6 S1

RESIDUE   E88     50
CONECT      N1     3 C3   C19  H1
CONECT      C5     4 C7   C3   C11  H2
CONECT      C7     4 C5   H3   H4   H5
CONECT      C15    3 O17  O16  C3
CONECT      C21    3 C22  C49  N20
CONECT      C22    3 C21  C23  C43
CONECT      C28    3 C27  C30  H6
CONECT      O17    2 C15  H7
CONECT      O16    1 C15
CONECT      C3     4 N1   C5   C15  H8
CONECT      C11    4 C5   H9   H10  H11
CONECT      C19    3 N1   N24  N20
CONECT      N24    2 C19  C23
CONECT      C23    3 C22  N24  N25
CONECT      C43    3 C22  C45  H12
CONECT      C45    3 C43  C47  H13
CONECT      C47    3 C45  C49  H14
CONECT      C49    3 C21  C47  H15
CONECT      N20    2 C21  C19
CONECT      N25    3 C23  C27  H16
CONECT      C27    3 C28  N25  C35
CONECT      C35    3 C27  C33  H17
CONECT      C33    3 C35  C31  H18
CONECT      C31    3 C33  C30  H19
CONECT      C30    3 C28  C31  C37
CONECT      C37    4 C30  N40  H20  H21
CONECT      N40    3 C37  H22  H23
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C28
CONECT      H7     1 O17
CONECT      H8     1 C3
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C43
CONECT      H13    1 C45
CONECT      H14    1 C47
CONECT      H15    1 C49
CONECT      H16    1 N25
CONECT      H17    1 C35
CONECT      H18    1 C33
CONECT      H19    1 C31
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 N40
CONECT      H23    1 N40
END   
HET    E88             50
HETNAM     E88 (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-
HETNAM   2 E88 2-yl]amino]-3-methyl-butanoic acid
FORMUL      E88    C20 H23 N5 O2

RESIDUE   E89     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   O24  N8
CONECT      O24    1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N25  N10
CONECT      N25    3 C9  H251 H252
CONECT      N10    2 C9   C4
CONECT      C4     3 C3   N10  C5
CONECT      C5     3 C4   C14  C6
CONECT      C14    4 C5   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  O22  C18
CONECT      O22    2 C19  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C6     3 C5   N13  C1
CONECT      N13    2 C6   C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    3 C12  C1   H11
CONECT      C1     3 C2   C6   N11
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H11    1 N11
END   
HET    E89             42
HETNAM     E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMI
HETNAM   2 E89 DAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      E89    C18 H17 N5 O2

RESIDUE   E8B     43
CONECT      N1     3 C4   H1   H2
CONECT      C4     4 N1   C7   H4   H5
CONECT      C7     3 C4   C8   C15
CONECT      C8     3 C7   C10  H6
CONECT      C10    3 C8   C17  C11
CONECT      C13    3 C15  C11  H7
CONECT      C15    3 C7   C13  H8
CONECT      C17    3 C10  C18  C25
CONECT      C20    3 C21  N27  C18
CONECT      C21    3 C20  C23  H9
CONECT      O30    1 C29
CONECT      C29    3 O30  C31  N27
CONECT      C31    4 C29  C34  H10  H11
CONECT      C34    4 C31  C40  C36  H12
CONECT      C40    4 C34  H13  H14  H15
CONECT      C36    4 C34  H16  H17  H18
CONECT      N27    3 C20  C29  H19
CONECT      C18    3 C17  C20  H20
CONECT      C23    3 C21  C25  H21
CONECT      C25    3 C17  C23  H22
CONECT      C11    3 C10  C13  H23
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C34
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 C40
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 N27
CONECT      H20    1 C18
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C11
END   
HET    E8B             43
HETNAM     E8B ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanam
HETNAM   2 E8B ide
FORMUL      E8B    C18 H22 N2 O1

RESIDUE   E8C     41
CONECT      F1     1 CG1
CONECT      CG1    3 F1   CD1  CB
CONECT      CD1    3 CG1  C3   H1
CONECT      C3     3 CD1  F2   C4
CONECT      F2     1 C3
CONECT      C4     3 C3   CG2  H2
CONECT      CG2    3 C4   CB   H3
CONECT      CB     3 CG1  CG2  CA
CONECT      CA     4 CB   N    H4   H5
CONECT      N      3 CA   C8   H6
CONECT      C8     3 N    O    N2
CONECT      O      1 C8
CONECT      N2     3 C8   C9   H7
CONECT      C9     4 N2   C10  C14  H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  H12  H13  H14
CONECT      C13    4 C11  H15  H16  H17
CONECT      C14    3 C9   O2   N3
CONECT      O2     1 C14
CONECT      N3     3 C14  O3   H18
CONECT      O3     2 N3   H19
CONECT      H1     1 CD1
CONECT      H2     1 C4
CONECT      H3     1 CG2
CONECT      H4     1 CA
CONECT      H5     1 CA
CONECT      H6     1 N
CONECT      H7     1 N2
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N3
CONECT      H19    1 O3
END   
HET    E8C             41
HETNAM     E8C (2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]
HETNAM   2 E8C -4-methyl-N-oxidanyl-pentanamide
FORMUL      E8C    C14 H19 F2 N3 O3

RESIDUE   E8D     40
CONECT      C4     3 C5   C3   N4
CONECT      C14    3 C8   C15  H1
CONECT      C5     3 C4   N3   N5
CONECT      C6     3 C7   N4   O1
CONECT      C11    3 C10  C12  O2
CONECT      C7     4 C6   N5   H2   H3
CONECT      C8     3 C14  N5   C18
CONECT      C9     3 C10  C1   H4
CONECT      C10    3 C11  C9   F2
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C12  C1   H5
CONECT      N1     3 C1   C2   H6
CONECT      N2     2 C3   C2
CONECT      C3     3 C4   N2   H7
CONECT      N3     2 C5   C2
CONECT      C1     3 C9   C13  N1
CONECT      C2     3 N1   N2   N3
CONECT      N4     3 C4   C6   H8
CONECT      N5     3 C5   C7   C8
CONECT      O1     1 C6
CONECT      F1     1 C12
CONECT      O2     2 C11  H9
CONECT      F2     1 C10
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C8   C17  H13
CONECT      H1     1 C14
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C13
CONECT      H6     1 N1
CONECT      H7     1 C3
CONECT      H8     1 N4
CONECT      H9     1 O2
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
END   
HET    E8D             40
HETNAM     E8D 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-di
HETNAM   2 E8D hydropteridin-6(5H)-one
FORMUL      E8D    C18 H13 F2 N5 O2

RESIDUE   E8E     77
CONECT      C10    3 C08  C12  H1
CONECT      C20    4 C36  C22  N18  H2
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N18
CONECT      C03    3 C02  C05  H3
CONECT      C05    3 C03  C07  H4
CONECT      C07    3 C05  C08  C16
CONECT      C08    3 C10  C07  H5
CONECT      C12    3 C10  C14  H6
CONECT      C14    3 C12  C16  H7
CONECT      C16    3 C07  C14  H8
CONECT      C74    3 C82  C73  H9
CONECT      C82    3 C74  C80  H10
CONECT      C80    3 C82  C78  H11
CONECT      C78    3 C80  C76  H12
CONECT      C76    3 C78  C73  H13
CONECT      C73    3 C74  C76  C70
CONECT      C70    4 C73  N68  H14  H15
CONECT      N68    3 C70  C66  H16
CONECT      C66    3 N68  O67  C57
CONECT      O67    1 C66
CONECT      C57    4 C66  O58  C40  H17
CONECT      O58    2 C57  H18
CONECT      C40    4 C57  C42  N38  H19
CONECT      C42    4 C40  C45  H20  H21
CONECT      C45    4 C42  C54  C47  H22
CONECT      C54    4 C45  C51  H23  H24
CONECT      C51    4 C54  N49  H25  H26
CONECT      N49    3 C51  C47  H27
CONECT      C47    3 C45  N49  O48
CONECT      O48    1 C47
CONECT      N38    3 C40  C36  H28
CONECT      C36    3 C20  N38  O37
CONECT      O37    1 C36
CONECT      C22    4 C20  C25  H29  H30
CONECT      C25    4 C22  C34  C26  H31
CONECT      C34    4 C25  H32  H33  H34
CONECT      C26    4 C25  H35  H36  H37
CONECT      N18    3 C20  C02  H38
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C08
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C74
CONECT      H10    1 C82
CONECT      H11    1 C80
CONECT      H12    1 C78
CONECT      H13    1 C76
CONECT      H14    1 C70
CONECT      H15    1 C70
CONECT      H16    1 N68
CONECT      H17    1 C57
CONECT      H18    1 O58
CONECT      H19    1 C40
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C45
CONECT      H23    1 C54
CONECT      H24    1 C54
CONECT      H25    1 C51
CONECT      H26    1 C51
CONECT      H27    1 N49
CONECT      H28    1 N38
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C25
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 N18
END   
HET    E8E             77
HETNAM     E8E (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxida
HETNAM   2 E8E nylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[
HETNAM   3 E8E (phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop
HETNAM   4 E8E -2-enoyl]amino]pentanamide
FORMUL      E8E    C30 H38 N4 O5

RESIDUE   E8F     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   CD1  C15
CONECT      CD1    3 C2   CG1  H4
CONECT      CG1    3 CD1  CB   H5
CONECT      CB     3 CG1  CA   CG2
CONECT      CA     4 CB   N    H6   H7
CONECT      N      3 CA   C7   H8
CONECT      C7     3 N    O    N2
CONECT      O      1 C7
CONECT      N2     3 C7   C8   H9
CONECT      C8     4 N2   C9   C13  H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C9   C11  C12  H13
CONECT      C11    4 C10  H14  H15  H16
CONECT      C12    4 C10  H17  H18  H19
CONECT      C13    3 C8   O2   N3
CONECT      O2     1 C13
CONECT      N3     3 C13  O3   H20
CONECT      O3     2 N3   H21
CONECT      CG2    3 CB   C15  H22
CONECT      C15    3 C2   CG2  C16
CONECT      C16    4 C15  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 CD1
CONECT      H5     1 CG1
CONECT      H6     1 CA
CONECT      H7     1 CA
CONECT      H8     1 N
CONECT      H9     1 N2
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 N3
CONECT      H21    1 O3
CONECT      H22    1 CG2
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
END   
HET    E8F             47
HETNAM     E8F (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-met
HETNAM   2 E8F hyl-N-oxidanyl-pentanamide
FORMUL      E8F    C16 H25 N3 O3

RESIDUE   E8G     47
CONECT      CD1    4 CG1  H1   H2   H3
CONECT      CG1    3 CD1  C3   CB
CONECT      C3     3 CG1  C4   C5
CONECT      C4     4 C3   H4   H5   H6
CONECT      C5     3 C3   C6   H7
CONECT      C6     3 C5   CG2  H8
CONECT      CG2    3 C6   CB   H9
CONECT      CB     3 CG1  CG2  CA
CONECT      CA     4 CB   N    H10  H11
CONECT      N      3 CA   C10  H12
CONECT      C10    3 N    O    N2
CONECT      O      1 C10
CONECT      N2     3 C10  C11  H13
CONECT      C11    4 N2   C12  C16  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  C15  H17
CONECT      C14    4 C13  H18  H19  H20
CONECT      C15    4 C13  H21  H22  H23
CONECT      C16    3 C11  O2   N3
CONECT      O2     1 C16
CONECT      N3     3 C16  O3   H24
CONECT      O3     2 N3   H25
CONECT      H1     1 CD1
CONECT      H2     1 CD1
CONECT      H3     1 CD1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 CG2
CONECT      H10    1 CA
CONECT      H11    1 CA
CONECT      H12    1 N
CONECT      H13    1 N2
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 N3
CONECT      H25    1 O3
END   
HET    E8G             47
HETNAM     E8G (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-met
HETNAM   2 E8G hyl-N-oxidanyl-pentanamide
FORMUL      E8G    C16 H25 N3 O3

RESIDUE   E8H     69
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 O2   H7   H8   H9
CONECT      C9     3 C5   N1   C27
CONECT      C10    4 C11  N2   C14  H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  N3   H13  H14
CONECT      O1     2 C1   C2
CONECT      O2     2 C7   C8
CONECT      N1     2 C9   N2
CONECT      N2     3 C10  N1   C21
CONECT      N3     3 C12  C13  C15
CONECT      C13    4 N3   C14  H15  H16
CONECT      C14    4 C10  C13  H17  H18
CONECT      C15    3 N3   O3   C16
CONECT      O3     1 C15
CONECT      C16    4 C15  N4   H19  H20
CONECT      N4     3 C16  C17  C20
CONECT      C17    3 N4   O4   C18
CONECT      O4     1 C17
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    3 N4   C19  O5
CONECT      O5     1 C20
CONECT      C21    3 N2   O6   C22
CONECT      O6     1 C21
CONECT      C22    4 C21  C23  C27  H25
CONECT      C23    4 C22  C24  H26  H27
CONECT      C24    3 C23  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C26    4 C25  C27  H30  H31
CONECT      C27    4 C9   C22  C26  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C27
END   
HET    E8H             69
HETNAM     E8H 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a
HETNAM   2 E8H ,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoe
HETNAM   3 E8H thyl)pyrrolidine-2,5-dione
FORMUL      E8H    C27 H32 N4 O6

RESIDUE   E8I     55
CONECT      C1     3 N8   N9   N10
CONECT      C2     3 C4   N10  O17
CONECT      C3     3 C4   N7   N9
CONECT      C4     3 C2   C3   C5
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N7   H2
CONECT      N7     3 C3   C6   H3
CONECT      N8     3 C1   H4   H5
CONECT      N9     2 C1   C3
CONECT      C18    3 C19  C23  O17
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C18  C22  H9
CONECT      C25    3 N24  N27  O26
CONECT      C28    4 C30  C31  N27  H10
CONECT      C30    3 C28  O32  O33
CONECT      C31    4 C28  C34  H11  H12
CONECT      C34    4 C31  C35  H13  H14
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H15
CONECT      C37    3 C36  C38  H16
CONECT      C38    3 C37  C39  H17
CONECT      C39    3 C38  C40  H18
CONECT      C40    3 C35  C39  H19
CONECT      N10    2 C1   C2
CONECT      N24    3 C21  C25  H20
CONECT      N27    3 C25  C28  H21
CONECT      O17    2 C2   C18
CONECT      O26    1 C25
CONECT      O32    2 C30  H22
CONECT      O33    1 C30
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 N7
CONECT      H4     1 N8
CONECT      H5     1 N8
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C28
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C38
CONECT      H18    1 C39
CONECT      H19    1 C40
CONECT      H20    1 N24
CONECT      H21    1 N27
CONECT      H22    1 O32
END   
HET    E8I             55
HETNAM     E8I (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)o
HETNAM   2 E8I xy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
FORMUL      E8I    C23 H22 N6 O4

RESIDUE   E8J     62
CONECT      C17    4 C28  C14  C19  H1
CONECT      C22    3 C19  O23  N24
CONECT      C28    3 C17  O29  N30
CONECT      C01    4 C05  H2   H3   H4
CONECT      C05    4 C01  C08  H5   H6
CONECT      C08    4 C05  C11  H7   H8
CONECT      C11    4 C08  C14  H9   H10
CONECT      C14    4 C17  C11  H11  H12
CONECT      C19    4 C17  C22  H13  H14
CONECT      O23    1 C22
CONECT      N24    3 C22  O26  H15
CONECT      O26    2 N24  H16
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  C44
CONECT      C31    4 N30  C33  C41  H17
CONECT      C33    4 C31  C36  H18  H19
CONECT      C36    4 C33  C39  H20  H21
CONECT      C39    4 C36  C41  C44  H22
CONECT      C41    4 C31  C39  H23  H24
CONECT      C44    4 N30  C39  C46  H25
CONECT      C46    3 C44  O47  N48
CONECT      O47    1 C46
CONECT      N48    3 C46  C50  H26
CONECT      C50    3 N48  N51  C57
CONECT      N51    2 C50  C52
CONECT      C52    3 N51  C54  H27
CONECT      C54    3 C52  N56  H28
CONECT      N56    2 C54  C57
CONECT      C57    3 C50  N56  O58
CONECT      O58    2 C57  C59
CONECT      C59    4 O58  H29  H30  H31
CONECT      H1     1 C17
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N24
CONECT      H16    1 O26
CONECT      H17    1 C31
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C39
CONECT      H23    1 C41
CONECT      H24    1 C41
CONECT      H25    1 C44
CONECT      H26    1 N48
CONECT      H27    1 C52
CONECT      H28    1 C54
CONECT      H29    1 C59
CONECT      H30    1 C59
CONECT      H31    1 C59
END   
HET    E8J             62
HETNAM     E8J (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hepta
HETNAM   2 E8J noyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]hept
HETNAM   3 E8J ane-3-carboxamide
FORMUL      E8J    C21 H31 N5 O5

RESIDUE   E8K     58
CONECT      O3     1 S
CONECT      S      4 O3   O2   C7   N1
CONECT      O2     1 S
CONECT      C7     3 S    C12  C8
CONECT      C12    3 C7   C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      N1     3 S    C6   H6
CONECT      C6     4 N1   C5   H7   H8
CONECT      C5     4 C6   N    H9   H10
CONECT      N      3 C5   C4   C13
CONECT      C4     4 N    C3   H12  H13
CONECT      C3     4 C4   C2   H14  H15
CONECT      C13    4 N    C14  H16  H17
CONECT      C14    4 C13  C2   H18  H19
CONECT      C2     4 C3   C14  C1   H20
CONECT      C1     4 C2   O1   H21  H22
CONECT      O1     2 C1   C
CONECT      C      3 O1   O    C15
CONECT      O      1 C
CONECT      C15    3 C    C22  C16
CONECT      C22    3 C15  C17  C21
CONECT      C17    3 C22  N2   C18
CONECT      N2     3 C17  C16  H23
CONECT      C16    3 C15  N2   H24
CONECT      C21    3 C22  C20  H25
CONECT      C20    3 C21  C19  H26
CONECT      C19    3 C20  C18  H27
CONECT      C18    3 C17  C19  H28
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 N1
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 N2
CONECT      H24    1 C16
CONECT      H25    1 C21
CONECT      H26    1 C20
CONECT      H27    1 C19
CONECT      H28    1 C18
END   
HET    E8K             58
HETNAM     E8K [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 
HETNAM   2 E8K 1~{H}-indole-3-carboxylate
FORMUL      E8K    C23 H27 N3 O4 S1

RESIDUE   E8L     52
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAB    3 CAA  CAC  OAJ
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  NAN
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    4 CAA  CAH  CAI  H4
CONECT      CAH    4 CAG  H5   H6   H7
CONECT      CAI    4 CAG  H8   H9   H10
CONECT      CAK    4 CAL  OAJ  H11  H12
CONECT      CAL    4 CAK  OAM  H13  H14
CONECT      CAO    4 CAQ  NAN  H15  H16
CONECT      CAP    3 CAR  NAN  NAV
CONECT      CAQ    4 CAO  H17  H18  H19
CONECT      CAR    3 CAP  CAS  H20
CONECT      CAS    3 CAR  CAT  H21
CONECT      CAT    3 CAS  CAU  CAW
CONECT      CAU    3 CAT  NAV  H22
CONECT      CAW    3 CAT  OAX  OAY
CONECT      CAZ    4 OAM  H23  H24  H25
CONECT      NAN    3 CAD  CAO  CAP
CONECT      NAV    2 CAP  CAU
CONECT      OAJ    2 CAB  CAK
CONECT      OAM    2 CAL  CAZ
CONECT      OAX    2 CAW  H26
CONECT      OAY    1 CAW
CONECT      H1     1 CAC
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAU
CONECT      H23    1 CAZ
CONECT      H24    1 CAZ
CONECT      H25    1 CAZ
CONECT      H26    1 OAX
END   
HET    E8L             52
HETNAM     E8L 6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amin
HETNAM   2 E8L o]pyridine-3-carboxylic acid
FORMUL      E8L    C20 H26 N2 O4

RESIDUE   E8M     54
CONECT      C10    4 C13  N05  H1   H2
CONECT      C13    3 C10  N14  N17
CONECT      C20    4 C18  C23  H3   H4
CONECT      C26    4 C23  C29  H5   H6
CONECT      C01    4 N05  H7   H8   H9
CONECT      N05    3 C10  C01  C06
CONECT      C06    4 N05  H11  H12  H13
CONECT      N14    2 C13  O15
CONECT      O15    2 N14  C16
CONECT      C16    3 O15  N17  C18
CONECT      N17    2 C13  C16
CONECT      C18    4 C20  C16  C46  H14
CONECT      C23    4 C20  C26  H15  H16
CONECT      C29    4 C26  C31  C43  H17
CONECT      C31    4 C29  C34  H18  H19
CONECT      C34    4 C31  C37  H20  H21
CONECT      C37    4 C34  C40  H22  H23
CONECT      C40    4 C37  C43  H24  H25
CONECT      C43    4 C29  C40  H26  H27
CONECT      C46    4 C18  C49  H28  H29
CONECT      C49    3 C46  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  O53  H30
CONECT      O53    2 N51  H31
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C06
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C29
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C40
CONECT      H25    1 C40
CONECT      H26    1 C43
CONECT      H27    1 C43
CONECT      H28    1 C46
CONECT      H29    1 C46
CONECT      H30    1 N51
CONECT      H31    1 O53
END   
HET    E8M             54
HETNAM     E8M (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-ox
HETNAM   2 E8M adiazol-5-yl}-N-hydroxyhexanamide
FORMUL      E8M    C17 H30 N4 O3

RESIDUE   E8N     27
CONECT      CAC    4 CAF  CAE  H1   H2
CONECT      CAB    4 CAI  H3   H4   H5
CONECT      CAA    4 CAD  H6   H7   H8
CONECT      CAD    4 CAA  CAI  H9   H10
CONECT      CAF    4 CAC  CAI  H11  H12
CONECT      CAE    4 CAC  CAH  H13  H14
CONECT      CAH    4 CAE  CAG  H15  H16
CONECT      CAG    4 CAH  CAI  H17  H18
CONECT      CAI    4 CAB  CAD  CAF  CAG
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAG
CONECT      H18    1 CAG
END   
HET    E8N             27
HETNAM     E8N 1-ethyl-1-methyl-cyclohexane
FORMUL      E8N    C9 H18

RESIDUE   E8O     54
CONECT      CAA    3 CAB  CAF  OAU
CONECT      CAB    3 CAA  CAC  CAK
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  NAV
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAA  CAE  H3
CONECT      CAG    4 CAH  OAU  H4   H5
CONECT      CAH    4 CAG  CAI  CAJ  H6
CONECT      CAI    4 CAH  H7   H8   H9
CONECT      CAJ    4 CAH  H10  H11  H12
CONECT      CAK    4 CAB  CAL  CAM  H13
CONECT      CAL    4 CAK  H14  H15  H16
CONECT      CAM    4 CAK  H17  H18  H19
CONECT      CAN    4 CAO  NAV  H20  H21
CONECT      CAO    4 CAN  H22  H23  H24
CONECT      CAP    3 CAQ  NAV  NAW
CONECT      CAQ    3 CAP  CAR  H25
CONECT      CAR    3 CAQ  CAS  H26
CONECT      CAS    3 CAR  CAT  CAX
CONECT      CAT    3 CAS  NAW  H27
CONECT      CAX    3 CAS  OAY  OAZ
CONECT      NAV    3 CAD  CAN  CAP
CONECT      NAW    2 CAP  CAT
CONECT      OAU    2 CAA  CAG
CONECT      OAY    2 CAX  H28
CONECT      OAZ    1 CAX
CONECT      H1     1 CAC
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAQ
CONECT      H26    1 CAR
CONECT      H27    1 CAT
CONECT      H28    1 OAY
END   
HET    E8O             54
HETNAM     E8O 6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amin
HETNAM   2 E8O o]pyridine-3-carboxylic acid
FORMUL      E8O    C21 H28 N2 O3

RESIDUE   E8P     66
CONECT      C17    4 C28  C14  C19  H1
CONECT      C22    3 C19  O23  N24
CONECT      C28    3 C17  O29  N30
CONECT      C01    4 C05  H2   H3   H4
CONECT      C05    4 C01  C08  H5   H6
CONECT      C08    4 C05  C11  H7   H8
CONECT      C11    4 C08  C14  H9   H10
CONECT      C14    4 C17  C11  H11  H12
CONECT      C19    4 C17  C22  H13  H14
CONECT      O23    1 C22
CONECT      N24    3 C22  O26  H15
CONECT      O26    2 N24  H16
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  C44
CONECT      C31    4 N30  C33  C41  H17
CONECT      C33    4 C31  C36  H18  H19
CONECT      C36    4 C33  C39  H20  H21
CONECT      C39    4 C36  C41  C44  H22
CONECT      C41    4 C31  C39  H23  H24
CONECT      C44    4 N30  C39  C46  H25
CONECT      C46    3 C44  O47  N48
CONECT      O47    1 C46
CONECT      N48    3 C46  C50  H26
CONECT      C50    4 N48  C52  C56  H27
CONECT      C52    3 C50  O53  O55
CONECT      O53    1 C52
CONECT      O55    2 C52  H28
CONECT      C56    3 C50  C57  C65
CONECT      C57    3 C56  C59  H29
CONECT      C59    3 C57  C61  H30
CONECT      C61    3 C59  C63  H31
CONECT      C63    3 C61  C65  H32
CONECT      C65    3 C56  C63  H33
CONECT      H1     1 C17
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N24
CONECT      H16    1 O26
CONECT      H17    1 C31
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C39
CONECT      H23    1 C41
CONECT      H24    1 C41
CONECT      H25    1 C44
CONECT      H26    1 N48
CONECT      H27    1 C50
CONECT      H28    1 O55
CONECT      H29    1 C57
CONECT      H30    1 C59
CONECT      H31    1 C61
CONECT      H32    1 C63
CONECT      H33    1 C65
END   
HET    E8P             66
HETNAM     E8P (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidan
HETNAM   2 E8P ylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[
HETNAM   3 E8P 2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
FORMUL      E8P    C24 H33 N3 O6

RESIDUE   E8Q    120
CONECT      N1     3 C21  H1   H2
CONECT      C4     4 C5   C3   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C10    4 C11  C9   H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C17    4 C18  O2   H20  H21
CONECT      C20    4 C21  P1   H22  H23
CONECT      C21    4 N1   C20  H24  H25
CONECT      C22    3 C23  O6   O7
CONECT      C24    4 C23  C25  H26  H27
CONECT      C26    4 C25  C27  H28  H29
CONECT      C28    4 C27  C29  H30  H31
CONECT      C1     3 C2   O1   O2
CONECT      C11    4 C10  C12  H32  H33
CONECT      C12    4 C13  C11  H34  H35
CONECT      C14    4 C13  C15  H36  H37
CONECT      C16    4 C15  H38  H39  H40
CONECT      C18    4 C17  C19  O6   H41
CONECT      C19    4 C18  O3   H42  H43
CONECT      C2     4 C1   C3   H44  H45
CONECT      C23    4 C22  C24  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C29    4 C28  C30  H52  H53
CONECT      C3     4 C4   C2   H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  C32  H58  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H62  H63
CONECT      C34    4 C33  C35  H64  H65
CONECT      C35    4 C34  C36  H66  H67
CONECT      C36    4 C35  C37  H68  H69
CONECT      C37    4 C36  H70  H71  H72
CONECT      C9     4 C8   C10  H73  H74
CONECT      O1     1 C1
CONECT      O2     2 C17  C1
CONECT      O3     2 C19  P1
CONECT      O4     2 P1   H75
CONECT      O5     1 P1
CONECT      O6     2 C22  C18
CONECT      O7     1 C22
CONECT      P1     4 C20  O3   O4   O5
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C14
CONECT      H37    1 C14
CONECT      H38    1 C16
CONECT      H39    1 C16
CONECT      H40    1 C16
CONECT      H41    1 C18
CONECT      H42    1 C19
CONECT      H43    1 C19
CONECT      H44    1 C2
CONECT      H45    1 C2
CONECT      H46    1 C23
CONECT      H47    1 C23
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H54    1 C3
CONECT      H55    1 C3
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H68    1 C36
CONECT      H69    1 C36
CONECT      H70    1 C37
CONECT      H71    1 C37
CONECT      H72    1 C37
CONECT      H73    1 C9
CONECT      H74    1 C9
CONECT      H75    1 O4
END   
HET    E8Q            120
HETNAM     E8Q 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]p
HETNAM   2 E8Q hosphinic acid
FORMUL      E8Q    C37 H74 N O7 P

RESIDUE   E8R     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   CD1  C15
CONECT      CD1    3 C2   CG1  H4
CONECT      CG1    3 CD1  CB   H5
CONECT      CB     3 CG1  CA   CG2
CONECT      CA     4 CB   N    H6   H7
CONECT      N      3 CA   C7   H8
CONECT      C7     3 N    O    N2
CONECT      O      1 C7
CONECT      N2     3 C7   C8   H9
CONECT      C8     4 N2   C9   C13  H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C9   C11  C12  H13
CONECT      C11    4 C10  H14  H15  H16
CONECT      C12    4 C10  H17  H18  H19
CONECT      C13    3 C8   O2   N3
CONECT      O2     1 C13
CONECT      N3     3 C13  O3   H20
CONECT      O3     2 N3   H21
CONECT      CG2    3 CB   C15  H22
CONECT      C15    3 C2   CG2  C16
CONECT      C16    4 C15  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 CD1
CONECT      H5     1 CG1
CONECT      H6     1 CA
CONECT      H7     1 CA
CONECT      H8     1 N
CONECT      H9     1 N2
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 N3
CONECT      H21    1 O3
CONECT      H22    1 CG2
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
END   
HET    E8R             47
HETNAM     E8R (2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-met
HETNAM   2 E8R hyl-N-oxidanyl-pentanamide
FORMUL      E8R    C16 H25 N3 O3

RESIDUE   E8S     55
CONECT      C14    3 C06  C12  H1
CONECT      O17    1 S16
CONECT      N19    3 S16  C20  C37
CONECT      C23    3 C24  C20  C35
CONECT      C24    3 C23  C26  H2
CONECT      C28    3 C26  O29  C34
CONECT      C30    4 O33  O29  H3   H4
CONECT      O33    2 C30  C34
CONECT      C01    4 O05  H5   H6   H7
CONECT      O05    2 C01  C06
CONECT      C06    3 C14  O05  C07
CONECT      C07    3 C06  C09  H8
CONECT      C09    3 C07  C11  H9
CONECT      C11    3 C09  C12  S16
CONECT      C12    3 C14  C11  H10
CONECT      S16    4 O17  N19  C11  O18
CONECT      O18    1 S16
CONECT      C20    4 N19  C23  H11  H12
CONECT      C26    3 C24  C28  H13
CONECT      O29    2 C28  C30
CONECT      C34    3 C28  O33  C35
CONECT      C35    3 C23  C34  H14
CONECT      C37    4 N19  C39  C50  H15
CONECT      C39    4 C37  C42  H16  H17
CONECT      C42    3 C39  C43  S49
CONECT      C43    3 C42  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C45  S49  H20
CONECT      S49    2 C42  C47
CONECT      C50    3 C37  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50  O54  H21
CONECT      O54    2 N52  H22
CONECT      H1     1 C14
CONECT      H2     1 C24
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C26
CONECT      H14    1 C35
CONECT      H15    1 C37
CONECT      H16    1 C39
CONECT      H17    1 C39
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C47
CONECT      H21    1 N52
CONECT      H22    1 O54
END   
HET    E8S             55
HETNAM     E8S N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[
HETNAM   2 E8S (4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamid
HETNAM   3 E8S e
FORMUL      E8S    C22 H22 N2 O7 S2

RESIDUE   E8U     23
CONECT      OAC    2 CAM  HAC
CONECT      CAM    4 OAC  CAF  CAG  HAM
CONECT      CAF    4 CAM  CAK HAF1 HAF2
CONECT      CAK    4 CAF  CAI HAK1 HAK2
CONECT      CAI    3 CAK  OAD  OAA
CONECT      OAD    1 CAI
CONECT      OAA    2 CAI  HAA
CONECT      CAG    4 CAM  CAL HAG1 HAG2
CONECT      CAL    3 CAG  CAJ  O10
CONECT      CAJ    3 CAL  OAE  OAB
CONECT      OAE    1 CAJ
CONECT      OAB    2 CAJ  HAB
CONECT      O10    1 CAL
CONECT      HAC    1 OAC
CONECT      HAM    1 CAM
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAA    1 OAA
CONECT      HAB    1 OAB
END   
HET    E8U             23
HETNAM     E8U (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid
FORMUL      E8U    C7 H10 O6

RESIDUE   E8V     35
CONECT      C4     3 C5   C7   C3
CONECT      C14    3 C13  C15  F4
CONECT      C5     3 C4   C1   H1
CONECT      C6     3 C8   C12  C1
CONECT      C11    3 C10  C12  F2
CONECT      C7     3 C4   C13  C17
CONECT      C8     3 C6   C9   H2
CONECT      C9     3 C8   C10  F1
CONECT      C10    3 C11  C9   O1
CONECT      C12    3 C6   C11  H3
CONECT      C13    3 C14  C7   H4
CONECT      N1     2 C3   C2
CONECT      N2     3 C2   H5   H6
CONECT      C3     3 C4   N1   H7
CONECT      C1     3 C5   C6   C2
CONECT      C2     3 N1   N2   C1
CONECT      C15    3 C14  C16  O2
CONECT      C16    3 C15  C17  F3
CONECT      C17    3 C7   C16  H8
CONECT      F1     1 C9
CONECT      O1     2 C10  H9
CONECT      F2     1 C11
CONECT      F3     1 C16
CONECT      O2     2 C15  H10
CONECT      F4     1 C14
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C3
CONECT      H8     1 C17
CONECT      H9     1 O1
CONECT      H10    1 O2
END   
HET    E8V             35
HETNAM     E8V 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)
FORMUL      E8V    C17 H10 F4 N2 O2

RESIDUE   E8W     22
CONECT      CAC    4 CAM  H1   H2   H3
CONECT      CAM    4 CAC  CAD  OAL  H4
CONECT      CAD    4 CAM  H5   H6   H7
CONECT      OAL    2 CAM  PAO
CONECT      PAO    4 OAL  CAE  OAF  OAK
CONECT      CAE    4 PAO  H8   H9   H10
CONECT      OAF    1 PAO
CONECT      OAK    2 PAO  CAI
CONECT      CAI    4 OAK  H11  H12  H13
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAM
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAI
CONECT      H12    1 CAI
CONECT      H13    1 CAI
END   
HET    E8W             22
HETNAM     E8W 2-[methoxy(methyl)phosphoryl]oxypropane
FORMUL      E8W    C5 H13 O3 P1

RESIDUE   E8X     40
CONECT      C6     3 C5   O61  O62
CONECT      C5     4 C6   C4   C7   H1
CONECT      C4     4 C5   O4   C3   H2
CONECT      O4     2 C4   H3
CONECT      C3     4 C4   O3   C2   H4
CONECT      O3     2 C3   H5
CONECT      C2     4 C3   N    H6   H7
CONECT      C7     4 C5   C8   N    H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      N      3 C2   C7   H13
CONECT      O61    1 C6
CONECT      O62    2 C6   H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  H22  H23  H24
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 O4
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N
CONECT      H15    1 O62
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
END   
HET    E8X             40
HETNAM     E8X (2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)pipe
HETNAM   2 E8X ridine-3-carboxylic acid
FORMUL      E8X    C12 H23 N1 O4

RESIDUE   E8Z     37
CONECT      OAD    1 CAT
CONECT      CAT    3 OAD  CAV  CAS
CONECT      CAV    3 CAT  CAJ  CAU
CONECT      CAJ    3 CAV  CAF  H1
CONECT      CAF    3 CAJ  CAE  H2
CONECT      CAE    3 CAF  CAI  H3
CONECT      CAI    3 CAE  CAU  H4
CONECT      CAU    3 CAV  CAI  OAN
CONECT      OAN    2 CAU  CAK
CONECT      CAK    3 OAN  CAS  H5
CONECT      CAS    3 CAT  CAK  CAO
CONECT      CAO    3 CAS  OAC  NAM
CONECT      OAC    1 CAO
CONECT      NAM    3 CAO  CAR  H8
CONECT      CAR    3 NAM  CAL  CAH
CONECT      CAL    3 CAR  CAQ  H9
CONECT      CAQ    3 CAL  CAB  CAP
CONECT      CAB    4 CAQ  H10  H11  H12
CONECT      CAP    3 CAQ  CAA  CAG
CONECT      CAA    4 CAP  H13  H14  H15
CONECT      CAG    3 CAP  CAH  H16
CONECT      CAH    3 CAR  CAG  H17
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H8     1 NAM
CONECT      H9     1 CAL
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAG
CONECT      H17    1 CAH
END   
HET    E8Z             37
HETNAM     E8Z ~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-ca
HETNAM   2 E8Z rboxamide
FORMUL      E8Z    C18 H15 N1 O3

RESIDUE   E90     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S17    4 C14  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 S17 HN20 HN2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
END   
HET    E90             31
HETNAM     E90 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
FORMUL      E90    C12 H11 N3 O3 S2

RESIDUE   E91     39
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  C25
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  C24
CONECT      C08    3 C07  N09  H4
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  C11
CONECT      C11    3 N10  C12  C23
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C11  C18  C22
CONECT      C24    3 C07  C25  H15
CONECT      C25    3 C04  C24  H16
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C25
END   
HET    E91             39
HETNAM     E91 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benz
HETNAM   2 E91 oic acid
FORMUL      E91    C21 H14 N2 O2

RESIDUE   E92     31
CONECT      OAB    1 CAS
CONECT      CAS    3 OAB  CAU  CAR
CONECT      CAU    3 CAS  CAJ  CAT
CONECT      CAJ    3 CAU  CAE  H1
CONECT      CAE    3 CAJ  CAD  H2
CONECT      CAD    3 CAE  CAI  H3
CONECT      CAI    3 CAD  CAT  H4
CONECT      CAT    3 CAU  CAI  OAN
CONECT      OAN    2 CAT  CAK
CONECT      CAK    3 OAN  CAR  H5
CONECT      CAR    3 CAS  CAK  CAO
CONECT      CAO    3 CAR  OAA  NAM
CONECT      OAA    1 CAO
CONECT      NAM    3 CAO  CAQ  H6
CONECT      CAQ    3 NAM  CAL  CAH
CONECT      CAL    3 CAQ  CAP  H7
CONECT      CAP    3 CAL  CL   CAG
CONECT      CL     1 CAP
CONECT      CAG    3 CAP  CAF  H8
CONECT      CAF    3 CAG  CAH  H9
CONECT      CAH    3 CAQ  CAF  H10
CONECT      H1     1 CAJ
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 NAM
CONECT      H7     1 CAL
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAH
END   
HET    E92             31
HETNAM     E92 ~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carbox
HETNAM   2 E92 amide
FORMUL      E92    C16 H10 Cl1 N1 O3

RESIDUE   E93     50
CONECT      C1     4 C2   H1   H3   H2
CONECT      C10    3 C11  C9   H8
CONECT      C11    3 C10  N1   H9
CONECT      C12    3 C13  N1   H10
CONECT      C13    3 C12  C9   H11
CONECT      C14    3 C15  C8   H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C6   N2
CONECT      C17    4 C18  N2   H15  H14
CONECT      C18    4 C17  C19  C22  H16
CONECT      C19    4 C18  C20  H17  H18
CONECT      C2     4 C1   O1   H5   H4
CONECT      C20    4 C19  C21  H20  H19
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C18  C21  H23  H24
CONECT      C3     3 C4   O1   O2
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C16  C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C14  C7   C9
CONECT      C9     3 C10  C13  C8
CONECT      N1     2 C11  C12
CONECT      N2     3 C16  C17  C4
CONECT      O1     2 C2   C3
CONECT      O2     1 C3
CONECT      H1     1 C1
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H15    1 C17
CONECT      H14    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H20    1 C20
CONECT      H19    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H6     1 C5
CONECT      H7     1 C7
END   
HET    E93             50
HETNAM     E93 ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-car
HETNAM   2 E93 boxylate
FORMUL      E93    C22 H24 N2 O2

RESIDUE   E94     64
CONECT      N3     1 C18
CONECT      C18    2 N3   C17
CONECT      C17    3 C18  C7   C9
CONECT      C7     3 C17  C3   C8
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   CL
CONECT      CL     1 C1
CONECT      C9     3 C17  N1   S
CONECT      N1     3 C9   C10  H6
CONECT      C10    4 N1   C11  H7   H8
CONECT      C11    4 C10  N2   H9   H10
CONECT      N2     3 C11  C16  C12
CONECT      C16    4 N2   C15  H20  H19
CONECT      C15    4 C16  C14  H18  H17
CONECT      C14    4 C15  C13  H15  H16
CONECT      C13    4 C14  C12  H14  H13
CONECT      C12    4 N2   C13  H12  H11
CONECT      S      2 C9   C8
CONECT      C8     3 C7   S    C19
CONECT      C19    3 C8   C22  N4
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  N5   H21
CONECT      N5     2 C21  C20
CONECT      C20    3 N5   N4   N6
CONECT      N4     2 C19  C20
CONECT      N6     3 C20  C23  H23
CONECT      C23    3 N6   C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O    C24
CONECT      O      2 C25  H25
CONECT      C24    3 C23  C25  H24
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 N1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H20    1 C16
CONECT      H19    1 C16
CONECT      H18    1 C15
CONECT      H17    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H14    1 C13
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C12
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H23    1 N6
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 O
CONECT      H24    1 C24
END   
HET    E94             64
HETNAM     E94 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimid
HETNAM   2 E94 in-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-
HETNAM   3 E94 carbonitrile
FORMUL      E94    C28 H27 Cl1 N6 O1 S1

RESIDUE   E95     30
CONECT      C10    3 C08  C09  H1
CONECT      N01    3 C02  C05  H2
CONECT      C02    3 N01  C03  H3
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 N01  C04  C06
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06  H4   H5   H6
CONECT      C08    3 C10  C06  H7
CONECT      C09    3 C10  C04  H8
CONECT      C11    4 C03  C12  H9   H10
CONECT      C12    4 C11  N13  C14  H11
CONECT      N13    3 C12  H12  H13
CONECT      C14    3 C12  O15  OXT
CONECT      O15    1 C14
CONECT      OXT    2 C14  H15
CONECT      H1     1 C10
CONECT      H2     1 N01
CONECT      H3     1 C02
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 N13
CONECT      H13    1 N13
CONECT      H15    1 OXT
END   
HET    E95             30
HETNAM     E95 7-Methyl-L-Tryptophan
FORMUL      E95    C12 H14 N2 O2

RESIDUE   E96     50
CONECT      OA     2 C1A  HOA
CONECT      C1A    3 OA   C2A  C4A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C6A  H3A
CONECT      C4A    3 C1A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C3A  C5A  C1B
CONECT      C1B    3 C6A  N2B  N3B
CONECT      N2B    3 C1B  C5B  H2B
CONECT      N3B    2 C1B  C4B
CONECT      C4B    3 N3B  C5B  C7B
CONECT      C5B    3 N2B  C4B  C6B
CONECT      C6B    3 C5B  C9B  H6B
CONECT      C7B    3 C4B  C8B  H7B
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9B    3 C6B  C8B  C9C
CONECT      C9C    3 C9B  C8C  C6C
CONECT      C8C    3 C9C  C7C  H8C
CONECT      C7C    3 C8C  C4C  H7C
CONECT      C6C    3 C9C  C5C  H6C
CONECT      C5C    3 C6C  C4C  N2C
CONECT      C4C    3 C7C  C5C  N3C
CONECT      N3C    2 C4C  C1C
CONECT      N2C    3 C5C  C1C  H2C
CONECT      C1C    3 N3C  N2C  C6D
CONECT      C6D    3 C1C  C5D  C3D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C1D  H4D
CONECT      C3D    3 C6D  C2D  H3D
CONECT      C2D    3 C3D  C1D  H2D
CONECT      C1D    3 C4D  C2D  OD
CONECT      OD     2 C1D  HOD
CONECT      HOA    1 OA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H2B    1 N2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H8C    1 C8C
CONECT      H7C    1 C7C
CONECT      H6C    1 C6C
CONECT      H2C    1 N2C
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      HOD    1 OD
END   
HET    E96             50
HETNAM     E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZ
HETNAM   2 E96 OLE-2-YL-[4-HYDROXY-BENZENE]
FORMUL      E96    C26 H18 N4 O2

RESIDUE   E97     84
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   N16
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   N18
CONECT      C7     3 C4   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  N13
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  N15
CONECT      N13    3 C10  C14  H13
CONECT      C14    3 N13  N15  C19
CONECT      N15    2 C12  C14
CONECT      N16    2 C2   C17
CONECT      C17    3 N16  N18  C25
CONECT      N18    3 C6   C17  H18
CONECT      C19    3 C14  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  O36
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C22  C23  H24
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  C43  C44
CONECT      O36    2 C22  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  N40 H391 H392
CONECT      N40    3 C39  C41  C42
CONECT      C41    4 N40 H411 H412 H413
CONECT      C42    4 N40 H421 H422 H423
CONECT      C43    4 N35 H431 H432 H433
CONECT      C44    4 N35 H441 H442 H443
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    E97             84
HETNAM     E97 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[
HETNAM   2 E97 5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-
HETNAM   3 E97 AMINE
FORMUL      E97    C36 H40 N6 O2

RESIDUE   E98     31
CONECT      OAB    1 CAS
CONECT      CAS    3 OAB  CAU  CAR
CONECT      CAU    3 CAS  CAJ  CAT
CONECT      CAJ    3 CAU  CAE  H1
CONECT      CAE    3 CAJ  CAD  H2
CONECT      CAD    3 CAE  CAI  H3
CONECT      CAI    3 CAD  CAT  H4
CONECT      CAT    3 CAU  CAI  OAN
CONECT      OAN    2 CAT  CAK
CONECT      CAK    3 OAN  CAR  H5
CONECT      CAR    3 CAS  CAK  CAO
CONECT      CAO    3 CAR  OAA  NAM
CONECT      OAA    1 CAO
CONECT      NAM    3 CAO  CAQ  H6
CONECT      CAQ    3 NAM  CAL  CAH
CONECT      CAL    3 CAQ  CAP  H7
CONECT      CAP    3 CAL  FAC  CAG
CONECT      FAC    1 CAP
CONECT      CAG    3 CAP  CAF  H8
CONECT      CAF    3 CAG  CAH  H9
CONECT      CAH    3 CAQ  CAF  H10
CONECT      H1     1 CAJ
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 NAM
CONECT      H7     1 CAL
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAH
END   
HET    E98             31
HETNAM     E98 ~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carbox
HETNAM   2 E98 amide
FORMUL      E98    C16 H10 F1 N1 O3

RESIDUE   E9A     67
CONECT      C8     4 O    C4   C9   H16
CONECT      N1     3 C12  C13  C14
CONECT      C7     4 C5   H14  H15  H13
CONECT      O      2 C8   C10
CONECT      C6     4 C5   H12  H11  H10
CONECT      C5     4 C7   C6   C4   H9
CONECT      C1     4 C2   C    C9   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H7   H6
CONECT      C4     4 C8   C5   C3   H8
CONECT      N      3 C11  C12  C15
CONECT      C      4 C1   H2   H1   H
CONECT      C10    3 O    C11  O1
CONECT      C11    4 N    C10  H20  H19
CONECT      C12    3 N1   N    C20
CONECT      C13    4 N1   H23  H22  H21
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 N    C14  C16
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 C16  C18  H25
CONECT      C18    3 C17  C19  H26
CONECT      C19    3 C14  C18  H27
CONECT      C20    4 C12  O2   H29  H28
CONECT      C21    3 C22  C26  O2
CONECT      C22    3 C21  C23  H30
CONECT      C23    3 C22  C24  H31
CONECT      C24    3 C23  C25  H32
CONECT      C25    3 C24  C26  H33
CONECT      C26    3 C21  C25  H34
CONECT      C9     4 C8   C1   H18  H17
CONECT      O1     1 C10
CONECT      O2     2 C20  C21
CONECT      H16    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H13    1 C7
CONECT      H12    1 C6
CONECT      H11    1 C6
CONECT      H10    1 C6
CONECT      H9     1 C5
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H8     1 C4
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H      1 C
CONECT      H20    1 C11
CONECT      H19    1 C11
CONECT      H23    1 C13
CONECT      H22    1 C13
CONECT      H21    1 C13
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H29    1 C20
CONECT      H28    1 C20
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H18    1 C9
CONECT      H17    1 C9
END   
HET    E9A             67
HETNAM     E9A [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl]
HETNAM   2 E9A  2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoa
HETNAM   3 E9A te
FORMUL      E9A    C27 H35 N2 O3

RESIDUE   E9B     33
CONECT      CAA    3 CAB  CAU  H1
CONECT      CAB    3 CAA  CAC  H3
CONECT      CAC    3 CAB  CAD  SAQ
CONECT      CAD    3 CAC  OAS  SAR
CONECT      CAE    3 NAO  OAT  SAR
CONECT      CAF    3 CAG  NAP  OAT
CONECT      CAG    3 CAF  CAH  H5
CONECT      CAH    3 CAG  CAI  H7
CONECT      CAI    3 CAH  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  H9
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAI  CAM  H13
CONECT      CAU    3 CAA  NAV  SAQ
CONECT      NAO    2 CAE  NAP
CONECT      NAP    2 CAF  NAO
CONECT      NAV    3 CAU  OAW  OAX
CONECT      OAS    1 CAD
CONECT      OAT    2 CAE  CAF
CONECT      OAW    1 NAV
CONECT      OAX    1 NAV
CONECT      SAQ    2 CAC  CAU
CONECT      SAR    2 CAD  CAE
CONECT      H1     1 CAA
CONECT      H3     1 CAB
CONECT      H5     1 CAG
CONECT      H7     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
END   
HET    E9B             33
HETNAM     E9B S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitr
HETNAM   2 E9B othiophene-2-carbothioate
FORMUL      E9B    C15 H9 N3 O4 S2

RESIDUE   E9C     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CAC  HD1
CONECT      CD2    3 CG   CAE  OAI
CONECT      CAC    3 CD1  CAD  OAJ
CONECT      CAD    3 CAC  CAE  OAK
CONECT      CAE    4 CD2  CAD  HAE  HH2
CONECT      OAI    1 CD2
CONECT      OAJ    1 CAC
CONECT      OAK    1 CAD
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HD1    1 CD1
CONECT      HAE    1 CAE
CONECT      HH2    1 CAE
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    E9C             24
HETNAM     E9C (2S)-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-
HETNAM   2 E9C yl]propanoic acid
FORMUL      E9C    C9 H9 N1 O5

RESIDUE   E9D    116
CONECT      C10    3 C08  C11  H10
CONECT      C13    3 C09  C12  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C19  O02  O03
CONECT      C21    4 N02  H1   H2   H3
CONECT      C22    4 N02  H4   H5   H6
CONECT      C24    4 N01  H7   H8   H9
CONECT      C26    3 C27  C31  H26
CONECT      C28    3 C27  C29  C32
CONECT      C01    3 C02  C06  N01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  O01
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C04  C08  C14
CONECT      C08    3 C10  C07  C09
CONECT      C09    3 C13  C08  O01
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  N02
CONECT      C14    3 C15  C07  C19
CONECT      C16    3 C15  C17  C25
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C14  C18
CONECT      C23    4 N01  H12  H14  H16
CONECT      C25    3 C16  N08  O04
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  CL1
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  F01
CONECT      C32    3 C28  C33  N04
CONECT      C33    3 C32  C34  C41
CONECT      C34    3 C33  C43  N03
CONECT      C35    3 C36  N03  N04
CONECT      C36    3 C35  C40  N05
CONECT      C37    3 C38  N05  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C36  C39  H40
CONECT      C41    3 C33  O05  O06
CONECT      C42    4 O06  H19  H20  H21
CONECT      C43    4 C34  N06  H22  H23
CONECT      C44    4 C45  N06  H24  H25
CONECT      C45    4 C44  N07  H28  H29
CONECT      C46    4 C47  N07  H31  H32
CONECT      C47    4 C46  N06  H33  H34
CONECT      C48    3 C49  N07  O07
CONECT      C49    4 C48  C50  H35  H36
CONECT      C50    4 C49  C51  H41  H42
CONECT      C51    4 C50  N08  H43  H44
CONECT      F01    1 C31
CONECT      N01    3 C24  C01  C23
CONECT      N02    3 C21  C22  C12
CONECT      N03    2 C34  C35
CONECT      N04    2 C32  C35
CONECT      N05    2 C36  C37
CONECT      N06    3 C43  C44  C47
CONECT      N07    3 C45  C46  C48
CONECT      N08    3 C25  C51  H51
CONECT      O01    2 C05  C09
CONECT      O02    1 C20
CONECT      O03    1 C20
CONECT      O04    1 C25
CONECT      O05    1 C41
CONECT      O06    2 C41  C42
CONECT      O07    1 C48
CONECT      CL1    1 C29
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H26    1 C26
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H12    1 C23
CONECT      H14    1 C23
CONECT      H16    1 C23
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H19    1 C42
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C43
CONECT      H23    1 C43
CONECT      H24    1 C44
CONECT      H25    1 C44
CONECT      H28    1 C45
CONECT      H29    1 C45
CONECT      H31    1 C46
CONECT      H32    1 C46
CONECT      H33    1 C47
CONECT      H34    1 C47
CONECT      H35    1 C49
CONECT      H36    1 C49
CONECT      H41    1 C50
CONECT      H42    1 C50
CONECT      H43    1 C51
CONECT      H44    1 C51
CONECT      H51    1 N08
END   
HET    E9D            116
HETSYN     E9D HAP-TAMRA
HETNAM     E9D Heteroaryldihydropyrimidine tetramethylrodamine
FORMUL      E9D    C51 H48 Cl1 F1 N8 O7

RESIDUE   E9E     19
CONECT      CAM    4 CAD  OAL  H1   H2
CONECT      CAD    4 CAM  H3   H4   H5
CONECT      OAL    2 CAM  PAO
CONECT      PAO    4 OAL  CAE  OAF  OAK
CONECT      CAE    4 PAO  H6   H7   H8
CONECT      OAF    1 PAO
CONECT      OAK    2 PAO  CAI
CONECT      CAI    4 OAK  H9   H10  H11
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAI
END   
HET    E9E             19
HETNAM     E9E 1-[methoxy(methyl)phosphoryl]oxyethane
FORMUL      E9E    C4 H11 O3 P1

RESIDUE   E9F     53
CONECT      C10    4 C11  C12  N09  H1
CONECT      C15    4 C14  N09  H2   H3
CONECT      C17    3 C18  C27  N16
CONECT      C20    3 C19  N21  H4
CONECT      C22    3 C23  N21  N26
CONECT      C24    3 C23  C25  H5
CONECT      C28    4 S02  H6   H7   H8
CONECT      C03    4 C04  C05  C06  S02
CONECT      C04    4 C03  C05  H9   H10
CONECT      C05    4 C03  C04  H11  H12
CONECT      C06    3 C03  C27  N07
CONECT      C08    3 N07  N09  N16
CONECT      C11    4 C10  H13  H14  H15
CONECT      C12    4 C10  O13  H16  H17
CONECT      C14    4 C15  O13  H18  H19
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H20
CONECT      C23    3 C22  C24  C18
CONECT      C25    3 C24  N26  H21
CONECT      C27    3 C17  C06  H22
CONECT      N01    2 S02  H23
CONECT      N07    2 C06  C08
CONECT      N09    3 C10  C15  C08
CONECT      N16    2 C17  C08
CONECT      N21    2 C20  C22
CONECT      N26    3 C22  C25  H25
CONECT      O13    2 C12  C14
CONECT      O29    1 S02
CONECT      S02    4 C28  C03  N01  O29
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C27
CONECT      H23    1 N01
CONECT      H25    1 N26
END   
HET    E9F             53
HETNAM     E9F 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R
HETNAM   2 E9F )-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3
HETNAM   3 E9F -b]pyridine
FORMUL      E9F    C20 H24 N6 O2 S1

RESIDUE   E9G     26
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C08  H4
CONECT      O14    1 C03
CONECT      C02    3 C03  O01  O15
CONECT      C03    3 O14  C02  N04
CONECT      C06    4 C07  C08  N04  H5
CONECT      C07    4 C06  H6   H7   H8
CONECT      C08    3 C13  C06  C09
CONECT      C09    3 C10  C08  H9
CONECT      N04    3 C03  C06  O05
CONECT      O01    1 C02
CONECT      O05    2 N04  H10
CONECT      O15    2 C02  H11
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 O05
CONECT      H11    1 O15
END   
HET    E9G             26
HETNAM     E9G {hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
FORMUL      E9G    C10 H11 N1 O4

RESIDUE   E9H     56
CONECT      O1     2 P1   H1
CONECT      C1     4 C2   O2   H2   H5
CONECT      C2     4 C1   C3   H4   H7
CONECT      O2     2 C1   P1
CONECT      C3     4 C2   C4   H6   H3
CONECT      C4     4 C3   H8   C5   H9
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H10
CONECT      O4     1 P1
xxCONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H8     1 C4
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   C9   H17  H18
CONECT      C9     4 C8   C10  H19  H20
CONECT      C10    4 C9   C11  H21  H22
CONECT      C11    4 C10  C12  H23  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    4 C14  C16  H31  H32
CONECT      C16    4 C15  H33  H34  H35
CONECT      H5     1 C1
CONECT      H7     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C4
xxCONECT      H10    1 O3
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C16
END   
HET    E9H             56
HETNAM     E9H hexadecyl dihydrogen phosphate
FORMUL      E9H    C16 H35 O4 P1

RESIDUE   E9I     27
CONECT      N1     3 C8   H12  H13
CONECT      C7     3 C5   C6   H5
CONECT      C8     3 N1   O3   C2
CONECT      C9     4 O1   H8   H6   H7
CONECT      O1     2 C9   C4
CONECT      C1     3 C5   C3   C2
CONECT      C5     3 C7   C1   H4
CONECT      C6     3 C7   C4   O2
CONECT      C4     3 O1   C6   C3
CONECT      C3     3 C1   C4   H3
CONECT      O3     1 C8
CONECT      C2     4 C8   C1   H2   H1
CONECT      O2     2 C6   C10
CONECT      C10    4 O2   H11  H9   H10
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H5     1 C7
CONECT      H8     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H4     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C2
CONECT      H11    1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
END   
HET    E9I             27
HETNAM     E9I 2-(3,4-dimethoxyphenyl)ethanamide
FORMUL      E9I    C10 H13 N O3

RESIDUE   E9J     25
CONECT      C02    3 C03  O01  O14
CONECT      C03    3 C02  N04  O13
CONECT      C05    4 C06  C07  N04  H1
CONECT      C06    4 C05  H2   H3   H4
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C07  C11  H9
CONECT      N04    3 C03  C05  H10
CONECT      O01    1 C02
CONECT      O13    1 C03
CONECT      O14    2 C02  H11
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N04
CONECT      H11    1 O14
END   
HET    E9J             25
HETNAM     E9J oxo{[(1S)-1-phenylethyl]amino}acetic acid
FORMUL      E9J    C10 H11 N1 O3

RESIDUE   E9K     24
CONECT      C7     4 C1   C5   H1   H2
CONECT      C4     4 O4   C5   C3   H3
CONECT      C2     4 C1   C3   N2   H4
CONECT      C1     4 C7   C2   N2   H5
CONECT      O4     2 C4   H6
CONECT      C5     4 C7   C4   C6   H7
CONECT      C6     4 C5   O6   H8   H9
CONECT      O6     2 C6   H10
CONECT      C3     4 C4   C2   O3   H11
CONECT      O3     2 C3   H12
CONECT      N2     3 C2   C1   H13
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 O4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 C3
CONECT      H12    1 O3
CONECT      H13    1 N2
END   
HET    E9K             24
HETNAM     E9K (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-aza
HETNAM   2 E9K bicyclo[4.1.0]heptane-2,3-diol
FORMUL      E9K    C7 H13 N1 O3

RESIDUE   E9L     34
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C05  C09  N19
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  N15
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    4 C10  C14  C16  H15
CONECT      C16    4 N15  H16 H16A H16B
CONECT      C17    3 C11  O18  N19
CONECT      O18    1 C17
CONECT      N19    2 C08  C17
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    E9L             34
HETNAM     E9L (1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-
HETNAM   2 E9L naphthyridin-1-ium
FORMUL      E9L    C16 H15 N2 O1 1+

RESIDUE   E9M     30
CONECT      N      3 CA   CN2  H
CONECT      CA     4 N    C    CB   HA
CONECT      CG     3 CD1  CD2  CB
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CN2    4 N    HN3  HN1  HN2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HN3    1 CN2
CONECT      HN1    1 CN2
CONECT      HN2    1 CN2
CONECT      HXT    1 OXT
END   
HET    E9M             30
HETNAM     E9M N-methyl-L-tryptophan
FORMUL      E9M    C12 H14 N2 O2

RESIDUE   E9N     28
CONECT      CAJ    3 OAL  CAK  O1
CONECT      OAL    2 CAJ  H1
CONECT      CAK    4 CAJ  CAM  H2   H12
CONECT      CAM    4 CAK  CAN  SAQ  H3
CONECT      CAN    3 CAM  OAP  OAO
CONECT      OAP    1 CAN
CONECT      OAO    2 CAN  H4
CONECT      SAQ    2 CAM  CAR
CONECT      CAR    4 SAQ  CAW  H5   H6
CONECT      CAW    3 CAR  CAV  CAX
CONECT      CAV    3 CAW  CAU  H7
CONECT      CAU    3 CAV  CAT  H8
CONECT      CAT    3 CAU  CAS  H9
CONECT      CAS    3 CAT  CAX  H10
CONECT      CAX    3 CAW  CAS  H11
CONECT      H2     1 CAK
CONECT      H3     1 CAM
CONECT      H4     1 OAO
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAV
CONECT      H8     1 CAU
CONECT      H9     1 CAT
CONECT      H10    1 CAS
CONECT      H11    1 CAX
CONECT      O1     1 CAJ
CONECT      H1     1 OAL
CONECT      H12    1 CAK
END   
HET    E9N             28
HETNAM     E9N (2~{R})-2-(phenylmethylsulfanyl)butanedioic acid
FORMUL      E9N    C11 H12 O4 S1

RESIDUE   E9O     49
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      N      3 C2   C7   H5
CONECT      C7     4 N    C5   C8   H7
CONECT      C5     4 C7   C6   C4   H8
CONECT      C6     3 C5   O62  O61
CONECT      O62    2 C6   H9
CONECT      C4     4 C3   C5   O4   H10
CONECT      O4     2 C4   H11
CONECT      O61    1 C6
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C1   H16  H17
CONECT      C1     4 C10  C11  H18  H19
CONECT      C11    4 C1   C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  H28  H29  H30
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 N
CONECT      H7     1 C7
CONECT      H8     1 C5
CONECT      H9     1 O62
CONECT      H10    1 C4
CONECT      H11    1 O4
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C15
END   
HET    E9O             49
HETNAM     E9O (2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)pipe
HETNAM   2 E9O ridine-3-carboxylic acid
FORMUL      E9O    C15 H29 N1 O4

RESIDUE   E9P     30
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4   CAA H141 H142
CONECT      CAA    4 C14 HAA1 HAA2 HAA3
CONECT      O16    2 C2   H16
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H16    1 O16
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    E9P             30
HETNAM     E9P 5-ETHYL-2-PHENOXYPHENOL
FORMUL      E9P    C14 H14 O2

RESIDUE   E9Q     24
CONECT      C4     4 N2   C3   H2   H1
CONECT      C5     3 C6   C7   C
CONECT      C6     2 C5   N3
CONECT      N1     2 N    C
CONECT      C7     3 C5   N4   N
CONECT      N2     3 C4   C    C1
CONECT      N3     1 C6
CONECT      N4     3 C7   H4   H5
CONECT      N      3 N1   C7   H
CONECT      C      3 C5   N1   N2
CONECT      C3     4 C4   C2   H7   H6
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     4 N2   C2   H10  H11
CONECT      H2     1 C4
CONECT      H1     1 C4
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H      1 N
CONECT      H7     1 C3
CONECT      H6     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
END   
HET    E9Q             24
HETNAM     E9Q 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitril
HETNAM   2 E9Q e
FORMUL      E9Q    C8 H11 N5

RESIDUE   E9R     53
CONECT      N1     3 C4   C5   C12
CONECT      C2     3 C6   C1   C3
CONECT      C4     3 N1   C3   H1
CONECT      C8     3 C7   O2   O4
CONECT      N2     3 C18  C7   H2
CONECT      C6     3 C2   C5   H3
CONECT      O6     1 C18
CONECT      C5     3 N1   C6   H4
CONECT      C1     4 C2   O1   H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 N1   C11  H11  H12
CONECT      C18    3 N2   O6   O5
CONECT      C3     3 C2   C4   O3
CONECT      C7     4 C8   N2   C9   H13
CONECT      C9     4 C10  C7   H14  H15
CONECT      O1     2 C1   H16
CONECT      O2     1 C8
CONECT      O3     2 C3   H17
CONECT      O4     2 C8   H18
CONECT      O5     2 C18  C13
CONECT      H1     1 C4
CONECT      H2     1 N2
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O1
CONECT      H17    1 O3
CONECT      H18    1 O4
CONECT      C13    4 O5   C14  H19  H20
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C16  C19  H23
CONECT      C19    3 C17  C20  H24
CONECT      C20    3 C14  C19  H25
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
END   
HET    E9R             53
HETNAM     E9R (2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1
HETNAM   2 E9R -yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
FORMUL      E9R    C20 H25 N2 O6 1+

RESIDUE   E9S     23
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  C09 BR16
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H3
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C15  C07
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C13  C11  H6
CONECT      O01    2 C02  H7
CONECT      O03    1 C02
CONECT      O05    2 C04  H8
CONECT      O08    1 C07
CONECT      O14    2 C13  H9
CONECT     BR16    1 C15
CONECT      H1     1 C10
CONECT      H3     1 C06
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 O01
CONECT      H8     1 O05
CONECT      H9     1 O14
END   
HET    E9S             23
HETNAM     E9S (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-e
HETNAM   2 E9S noic acid
FORMUL      E9S    C10 H7 Br1 O5

RESIDUE   E9T     56
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C3
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C5   C9   H4
CONECT      C11    3 C9   O12  O13
CONECT      C15    4 C16  C20  H5   H6
CONECT      C1     3 C4   C2   H7
CONECT      C2     3 C1   C3   C29
CONECT      C3     3 C6   C2   H8
CONECT      O12    1 C11
CONECT      O13    2 C11  H9
CONECT      O14    2 C26  H10
CONECT      C16    4 C15  C17  C21  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C19  C23  C25
CONECT      C19    4 C18  C20  H14  H15
CONECT      C20    4 C15  C19  C24  H16
CONECT      C21    4 C16  C22  H17  H18
CONECT      C22    4 C21  C23  C24  H19
CONECT      C23    4 C18  C22  H20  H21
CONECT      C24    4 C20  C22  H22  H23
CONECT      C25    3 C18  C26  C30
CONECT      C26    3 O14  C25  C27
CONECT      C27    3 C26  C28  H24
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C2   C28  C30
CONECT      C30    3 C25  C29  H26
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 O13
CONECT      H10    1 O14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C30
END   
HET    E9T             56
HETNAM     E9T 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carb
HETNAM   2 E9T oxylic acid
FORMUL      E9T    C27 H26 O3

RESIDUE   E9U     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   C4   O3
CONECT      N      2 CA   C4A
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    OT
CONECT      O      2 C    H2
CONECT      CB     4 CA   CG   H3   H4
CONECT      CG     4 CB   SD   H5   H6
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   CZ   H7   H8
CONECT      CZ     4 CE   CH   NH   H9
CONECT      CH     3 CZ   OX1  OX2
CONECT      NH     3 CZ   H10  H11
CONECT      C2A    4 C2   H13  H14  H15
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N    C4   H16
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H17  H18
CONECT      C6     3 N1   C5   H19
CONECT      O1P    2 P    H20
CONECT      O2P    1 P
CONECT      O3     2 C3   H21
CONECT      O3P    2 P    H22
CONECT      O4P    2 C5A  P
CONECT      OT     1 C
CONECT      OX1    1 CH
CONECT      OX2    2 CH   H23
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H1     1 CA
CONECT      H2     1 O
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 CE
CONECT      H8     1 CE
CONECT      H9     1 CZ
CONECT      H10    1 NH
CONECT      H11    1 NH
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C2A
CONECT      H16    1 C4A
CONECT      H17    1 C5A
CONECT      H18    1 C5A
CONECT      H19    1 C6
xxCONECT      H20    1 O1P
CONECT      H21    1 O3
xxCONECT      H22    1 O3P
CONECT      H23    1 OX2
END   
HET    E9U             51
HETNAM     E9U (2~{S})-4-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-
HETNAM   2 E9U propyl]sulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosp
HETNAM   3 E9U honooxymethyl)pyridin-4-yl]methylideneamino]butanoic ac
HETNAM   4 E9U id
FORMUL      E9U    C15 H22 N3 O9 P1 S1

RESIDUE   E9V     23
CONECT      N      3 CA   CN2  H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN2    4 N    3HN  H1   2HN
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      3HN    1 CN2
CONECT      H1     1 CN2
CONECT      2HN    1 CN2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    E9V             23
HETNAM     E9V N-methyl-L-histidine
FORMUL      E9V    C7 H11 N3 O2

RESIDUE   E9W     47
CONECT      C2     3 N1   N3   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      N9     3 C4   C8   CAK
CONECT      C8     3 N9   N7   SAH
CONECT      CAA    2 CAB  H2
CONECT      CAB    2 CAA  CAC
CONECT      CAC    4 CAB  NAD  H3   H4
CONECT      CAE    3 CAG  NAD  OAF
CONECT      CAG    4 CAE  SAH  H5   H6
CONECT      CAK    4 N9   CAT  OAL  H7
CONECT      CAM    4 CAN  CAR  OAL  H8
CONECT      CAN    4 CAM  NAO  H9   H10
CONECT      CAR    4 CAM  CAT  OAS  H11
CONECT      CAT    4 CAK  CAR  OAU  H12
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   H13  H14
CONECT      N7     2 C5   C8
CONECT      NAD    3 CAC  CAE  H15
CONECT      NAO    2 CAN  NAP
CONECT      NAP    2 NAO  NAQ
CONECT      NAQ    2 NAP  H16
CONECT      OAF    1 CAE
CONECT      OAL    2 CAK  CAM
CONECT      OAS    2 CAR  H17
CONECT      OAU    2 CAT  H18
CONECT      SAH    2 C8   CAG
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAK
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAR
CONECT      H12    1 CAT
CONECT      H13    1 N6
CONECT      H14    1 N6
CONECT      H15    1 NAD
CONECT      H17    1 OAS
CONECT      H18    1 OAU
CONECT      H16    1 NAQ
END   
HET    E9W             47
HETNAM     E9W azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[
HETNAM   2 E9W 2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-puri
HETNAM   3 E9W n-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azaniu
HETNAM   4 E9W m
FORMUL      E9W    C15 H18 N9 O4 S1 1+

RESIDUE   E9X     56
CONECT      CAI    4 CAE  H1   H2   H3
CONECT      CAE    4 CAI  CAJ  NAD  NAF
CONECT      CAJ    4 CAE  H4   H5   H6
CONECT      NAD    2 CAE  CAC
CONECT      CAC    3 NAD  NAH  NAB
CONECT      NAH    3 CAC  H7   H8
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 NAB  NAG  NAF
CONECT      NAG    3 CAA  H9   H10
CONECT      NAF    3 CAE  CAA  OAK
CONECT      OAK    2 NAF  CAL
CONECT      CAL    4 OAK  CAM  H11  H12
CONECT      CAM    4 CAL  CAN  H13  H14
CONECT      CAN    4 CAM  NAO  H15  H16
CONECT      NAO    3 CAN  CAP  CAS
CONECT      CAP    3 NAO  CAZ  CAQ
CONECT      CAZ    3 CAP  CBA  H17
CONECT      CBA    3 CAZ  CBB  H18
CONECT      CBB    3 CBA  CL   CAR
CONECT      CL     1 CBB
CONECT      CAR    3 CBB  CAQ  H19
CONECT      CAQ    3 CAP  CAR  H20
CONECT      CAS    4 NAO  CAT  H21  H22
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  H23
CONECT      CAV    3 CAU  CAW  H24
CONECT      CAW    3 CAV  CAX  H25
CONECT      CAX    3 CAW  CAY  H26
CONECT      CAY    3 CAT  CAX  H27
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 NAH
CONECT      H8     1 NAH
CONECT      H9     1 NAG
CONECT      H10    1 NAG
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAZ
CONECT      H18    1 CBA
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAU
CONECT      H24    1 CAV
CONECT      H25    1 CAW
CONECT      H26    1 CAX
CONECT      H27    1 CAY
END   
HET    E9X             56
HETNAM     E9X 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6
HETNAM   2 E9X -dimethyl-1,3,5-triazine-2,4-diamine
FORMUL      E9X    C21 H27 Cl1 N6 O1

RESIDUE   E9Y     41
CONECT      C10    3 C11  C9   H1
CONECT      C13    3 C11  C14  H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C16  N3   H5   H6
CONECT      C11    3 C10  C13  O2
CONECT      C12    4 O2   H7   H8   H9
CONECT      C14    3 C13  C15  C8
CONECT      C16    4 C15  C17  H10  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C2     3 C1   N1   N4
CONECT      C3     3 C4   N1   O1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N2
CONECT      C6     4 C5   H15  H16  H17
CONECT      C7     3 C4   N3   N4
CONECT      C8     3 C14  C9   N3
CONECT      C9     3 C10  C8   H18
CONECT      N1     2 C2   C3
CONECT      N2     2 C5   O1
CONECT      N3     3 C17  C7   C8
CONECT      N4     2 C2   C7
CONECT      O1     2 C3   N2
CONECT      O2     2 C11  C12
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C9
END   
HET    E9Y             41
HETNAM     E9Y 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-met
HETNAM   2 E9Y hoxy-1,2,3,4-tetrahydroquinoline
FORMUL      E9Y    C17 H18 N4 O2

RESIDUE   E9Z     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAN
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAO
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 N1   C5   H6
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAC    3 CAE  CAS  HAC
CONECT      CAD    3 CAF  CAS  HAD
CONECT      CAE    3 CAC  CAT  HAE
CONECT      CAF    3 CAD  CAT  HAF
CONECT      CAH    4 CAI  OAP  HAH HAHA
CONECT      CAI    4 CAH  OAQ  HAI HAIA
CONECT      CAJ    4 CAK  CAW  HAJ HAJA
CONECT      CAK    4 CAJ  CAW  HAK HAKA
CONECT      NAN    3 C2   CAS HNAN
CONECT      NAO    3 C4   CAW HNAO
CONECT      OAP    2 CAA  CAH
CONECT      OAQ    2 CAI  CAT
CONECT      CAS    3 CAC  CAD  NAN
CONECT      CAT    3 CAE  CAF  OAQ
CONECT      CAW    4 CAJ  CAK  NAO  HAW
CONECT      CL5    1 C5
CONECT      H6     1 C6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
CONECT      HAW    1 CAW
END   
HET    E9Z             42
HETNAM     E9Z 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phen
HETNAM   2 E9Z yl]pyrimidine-2,4-diamine
FORMUL      E9Z    C16 H19 Cl1 N4 O2

RESIDUE   EA0     39
CONECT      CAI    4 CAE  H1   H2   H3
CONECT      CAE    4 CAI  CAJ  NAD  NAF
CONECT      CAJ    4 CAE  H4   H5   H6
CONECT      NAD    2 CAE  CAC
CONECT      CAC    3 NAD  NAH  NAB
CONECT      NAH    3 CAC  H7   H8
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 NAB  NAG  NAF
CONECT      NAG    3 CAA  H9   H10
CONECT      NAF    3 CAE  CAA  OAK
CONECT      OAK    2 NAF  CAL
CONECT      CAL    4 OAK  CAM  H11  H12
CONECT      CAM    3 CAL  OAV  NAN
CONECT      OAV    1 CAM
CONECT      NAN    3 CAM  CAO  H13
CONECT      CAO    3 NAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  H14
CONECT      CAQ    3 CAP  CAR  H15
CONECT      CAR    3 CAQ  CL   CAS
CONECT      CL     1 CAR
CONECT      CAS    3 CAR  CAT  H16
CONECT      CAT    3 CAO  CAS  H17
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 NAH
CONECT      H8     1 NAH
CONECT      H9     1 NAG
CONECT      H10    1 NAG
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 NAN
CONECT      H14    1 CAP
CONECT      H15    1 CAQ
CONECT      H16    1 CAS
CONECT      H17    1 CAT
END   
HET    EA0             39
HETNAM     EA0 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy
HETNAM   2 EA0 ]-N-(4-chlorophenyl)ethanamide
FORMUL      EA0    C13 H17 Cl1 N6 O2

RESIDUE   EA1     17
CONECT      N7     2 C8   C5
CONECT      C8     3 N7   N9   H8
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      N9     3 C8   C4   HN9
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   C11
CONECT      C11    3 N6   C10  H11
CONECT      N1     3 C6   C10  C2
CONECT      C10    3 C11  N1   H10
CONECT      C2     3 N3   N1   H2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
END   
HET    EA1             17
HETSYN     EA1 1,N6-ETHENOADENINE
HETNAM     EA1 3H-IMIDAZO[2,1-I]PURINE
FORMUL      EA1    C7 H5 N5

RESIDUE   EA2     21
CONECT      O1P    2 P1   H1P
CONECT      O2P    1 P1
CONECT      P1     4 O1P  O2P  O4P  O3P
CONECT      O4P    2 P1   P2
CONECT      O5P    2 P2   H5P
CONECT      O6P    1 P2
CONECT      P2     4 O4P  O5P  O6P  O7P
CONECT      O7P    2 P2   C1
CONECT      C1     4 O7P  C2   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2  HN31 HN32
CONECT      O3P    2 P1   H3P
xxCONECT      H1P    1 O1P
xxCONECT      H5P    1 O5P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
xxCONECT      H3P    1 O3P
END   
HET    EA2             21
HETNAM     EA2 AMINOETHANOLPYROPHOSPHATE
FORMUL      EA2    C2 H9 N1 O7 P2

RESIDUE   EA3     45
CONECT      O13    1 C12
CONECT      C12    3 O13  N14  C9
CONECT      N14    3 C12  C15  H1
CONECT      C15    4 N14  C16  H2   H3
CONECT      C16    4 C15  O17  H4   H5
CONECT      O17    2 C16  H6
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   C3   H7
CONECT      C3     3 C10  S2   C6
CONECT      S2     4 C3   O4   O5   N1
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      N1     3 S2   H8   H9
CONECT      C8     3 C9   C7   S18
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C3   C7   CL1
CONECT      CL1    1 C6
CONECT      S18    2 C8   C19
CONECT      C19    4 S18  C24  C20  H11
CONECT      C24    4 C19  C23  H12  H13
CONECT      C23    4 C24  C22  H14  H15
CONECT      C22    4 C23  C21  H16  H17
CONECT      C21    4 C22  C20  H18  H19
CONECT      C20    4 C19  C21  H20  H21
CONECT      H1     1 N14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 O17
CONECT      H7     1 C10
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C19
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C20
CONECT      H21    1 C20
END   
HET    EA3             45
HETNAM     EA3 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-
HETNAM   2 EA3 5-sulfamoyl-benzamide
FORMUL      EA3    C15 H21 Cl1 N2 O4 S2

RESIDUE   EA4     35
CONECT      C      3 O    CA   OAN
CONECT      N      3 CA   CAO  HN
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 CAI HAAA HAAB HAAC
CONECT      NAB    3 CAQ HNAB HNAA
CONECT      OAC    1 CAO
CONECT      CAE    3 CAG  CAQ  HAE
CONECT      CAF    3 CAH  CAQ  HAF
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    4 CAA  OAN  HAI HAIA
CONECT      CAK    4 NAM  CAR  HAK HAKA
CONECT      NAM    3 CAK  CAO HNAM
CONECT      OAN    2 C    CAI
CONECT      CAO    3 N    OAC  NAM
CONECT      CAQ    3 NAB  CAE  CAF
CONECT      CAR    3 CAG  CAH  CAK
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAM    1 NAM
END   
HET    EA4             35
HETNAM     EA4 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate
FORMUL      EA4    C12 H17 N3 O3

RESIDUE   EA5     46
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  C   HN4A
CONECT      N4     3 CA  HN41 HN42
CONECT      CA     4 N4   C    CB   HA
CONECT      C      4 N4A  CA   H1   H2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4A    1 N4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    EA5             46
HETNAM     EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M
HETNAM   2 EA5 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      EA5    C13 H22 N3 O7 P1

RESIDUE   EA6     42
CONECT      C4     3 N1   N2   N3
CONECT      C14    3 C9   C13  CL1
CONECT      C5     3 N3   N4   N5
CONECT      C6     4 C7   O1   H1   H2
CONECT      C11    3 C10  C12  H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   O2   H6   H7
CONECT      C9     3 C14  C10  O2
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C14  C12  H9
CONECT      N1     2 C4   C2
CONECT      N2     3 C4   H10  H11
CONECT      C3     4 C2   H12  H13  H14
CONECT      N3     2 C4   C5
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     4 N1   C3   C1   N5
CONECT      N4     3 C5   H18  H19
CONECT      N5     3 C5   C2   O1
CONECT      O1     2 C6   N5
CONECT      O2     2 C8   C9
CONECT      F1     1 C12
CONECT      CL1    1 C14
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 N4
CONECT      H19    1 N4
END   
HET    EA6             42
HETNAM     EA6 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dime
HETNAM   2 EA6 thyl-1,3,5-triazine-2,4-diamine
FORMUL      EA6    C14 H19 Cl1 F1 N5 O2

RESIDUE   EA7     41
CONECT      C4     4 C13  N1   C3   H1
CONECT      C14    4 N2   C15  H2   H3
CONECT      C5     3 N3   N4   N5
CONECT      C6     3 C2   N4   H4
CONECT      C11    3 C10  C12  F1
CONECT      C7     3 C8   C12  N5
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  F2
CONECT      C10    3 C11  C9   O2
CONECT      C12    3 C11  C7   H6
CONECT      C13    4 C4   H7   H8   H9
CONECT      N1     3 C4   C1   C17
CONECT      N2     3 C14  C3   C2
CONECT      C3     3 C4   N2   O1
CONECT      N3     2 C5   C1
CONECT      C1     3 N1   N3   C2
CONECT      C2     3 C6   N2   C1
CONECT      N4     2 C5   C6
CONECT      N5     3 C5   C7   H10
CONECT      O1     1 C3
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  H11
CONECT      C17    4 N1   H12  H13  H14
CONECT      F1     1 C11
CONECT      O2     2 C10  H15
CONECT      F2     1 C9
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N5
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 O2
END   
HET    EA7             41
HETNAM     EA7 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimeth
HETNAM   2 EA7 yl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
FORMUL      EA7    C17 H15 F2 N5 O2

RESIDUE   EA9     61
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   O4   H6   H7
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C6   C33
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   C32
CONECT      C9     4 C8   C10  N24  H10
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  O18
CONECT      O18    2 C17  H15
CONECT      N19    2 C11  N20
CONECT      N20    3 N19  C21  H16
CONECT      C21    3 C10  N20  C22
CONECT      C22    3 C21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C9   C22  C25
CONECT      C25    4 N24  C26  H17  H18
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C28  N30  H21
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H22
CONECT      C32    3 C8   C33  H23
CONECT      C33    3 C5   C32  O34
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 O18
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C35
CONECT      H16    1 N20
END   
HET    EA9             61
HETNAM     EA9 (4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)
HETNAM   2 EA9 -5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazo
HETNAM   3 EA9 l-6-one
FORMUL      EA9    C27 H26 N4 O4

RESIDUE   EAA     31
CONECT      C1     3 O2   C2   C6
CONECT      O2     2 C1   C12
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   CL2  C4
CONECT      CL2    1 C3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C8  H111 H112
CONECT      C12    4 O2   C13 H121 H122
CONECT      C13    3 C12  O    OXT
CONECT      O      1 C13
CONECT      OXT    2 C13  HXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HXT    1 OXT
END   
HET    EAA             31
HETNAM     EAA ETHACRYNIC ACID
FORMUL      EAA    C13 H12 Cl2 O4

RESIDUE   EAB     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     3 CA   CG2  CG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD2  CD1  HE
CONECT      CD1    3 CE   CG1  NG
CONECT      CG1    3 CB   CD1  HG1
CONECT      NG     2 CD1  NI
CONECT      NI     2 NG   CI
CONECT      CI     3 NI   CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  CM
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      CM     4 CK1  C    HM3  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HG2    1 CG2
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HG1    1 CG1
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HJ1    1 CJ1
CONECT      HM3    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    EAB             35
HETNAM     EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A
HETNAM   2 EAB CID
FORMUL      EAB    C15 H15 N3 O2

RESIDUE   EAC     19
CONECT      C4     4 C9   H1   H2   H3
CONECT      C9     4 C4   O5   H4   H5
CONECT      O5     2 C9   C10
CONECT      C10    3 O5   O6   C15
CONECT      O6     1 C10
CONECT      C13    4 C14  H6   H7   H8
CONECT      C14    3 C13  O8   C15
CONECT      O8     1 C14
CONECT      C15    4 C10  C14  H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
END   
HET    EAC             19
HETNAM     EAC ethyl 3-oxobutanoate
FORMUL      EAC    C6 H10 O3

RESIDUE   EAD     90
CONECT      P1     4 O1   O2   O3   O7
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   C5
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 O4   C4   N1   H5
CONECT      N1     3 C5   C6   C10
CONECT      C6     3 N1   N2   H6
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C10
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8  HN31 HN32
CONECT      N4     2 C8   C9
CONECT      C9     3 N4   N5   H9
CONECT      N5     2 C9   C10
CONECT      C10    3 N1   C7   N5
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     1 P2
CONECT      O9     2 P2   HO9
CONECT      O10    2 P2   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O11  C13  H12
CONECT      O11    2 C12  C15
CONECT      C13    4 C12  O12  C14  H1
CONECT      O12    2 C13  H7
CONECT      C14    4 C13  O13  C15  H14
CONECT      O13    2 C14  H13
CONECT      C15    4 O11  C14  N6   H15
CONECT      N6     3 C15  C16  C21
CONECT      C16    3 N6   C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  O14  N7
CONECT      O14    1 C18
CONECT      N7     3 C18 HN71 HN72
CONECT      C19    4 C17  C20  C22  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N6   C20  H21
CONECT      C22    3 C19  O15  C25
CONECT      O15    1 C22
CONECT      N8     2 C23  C27
CONECT      C23    3 N8   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C22  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N8   C26  C28
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H9     1 C9
xxCONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H1     1 C13
CONECT      H7     1 O12
CONECT      H14    1 C14
CONECT      H13    1 O13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    EAD             90
HETSYN     EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEO
HETSYN   2 EAD TIDE
HETNAM     EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISON
HETNAM   2 EAD ICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURA
HETNAM   3 EAD N-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-
HETNAM   4 EAD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIP
HETNAM   5 EAD HOSPHATE
FORMUL      EAD    C29 H36 N8 O15 P2

RESIDUE   EAE     32
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      C11    4 O10  H6   H7   H8
CONECT      C12    3 C13  C9   H9
CONECT      C13    3 C12  N3   C6
CONECT      C14    3 C15  C4   H10
CONECT      C15    3 C14  C16  O17
CONECT      C16    4 C15  H12  H13  H14
CONECT      N3     3 C2   C13  C4
CONECT      C4     3 C14  N3   S5
CONECT      S5     2 C4   C6
CONECT      C6     3 C13  S5   C7
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C12  C8   O10
CONECT      O10    2 C11  C9
CONECT      O17    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C7
CONECT      H16    1 C8
END   
HET    EAE             32
HETNAM     EAE (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene
HETNAM   2 EAE )propan-2-one
FORMUL      EAE    C13 H15 N1 O2 S1

RESIDUE   EAF     54
CONECT      O1     2 C17  H1
CONECT      C1     3 C2   C4   H2
CONECT      C2     3 C1   C8   H3
CONECT      C3     3 C7   C11  H4
CONECT      C4     3 C1   C13  H5
CONECT      O2     1 C21
CONECT      C5     3 C9   C14  H6
CONECT      C6     3 C10  C14  H7
CONECT      C7     3 C3   C16  H8
CONECT      C8     3 C2   C17  H9
CONECT      N1     2 C11  C12
CONECT      N2     2 N3   C19
CONECT      N3     3 N2   C20  H10
CONECT      O3     2 C18  C25
CONECT      N4     3 C21  C22  C24
CONECT      C9     3 C5   C18  H11
CONECT      C10    3 C6   C18  H12
CONECT      C11    3 C3   N1   H13
CONECT      C12    3 N1   C16  H14
CONECT      C13    3 C4   C17  C19
CONECT      C14    3 C5   C6   C22
CONECT      C15    3 C19  C20  C22
CONECT      C16    3 C7   C12  C24
CONECT      C17    3 O1   C8   C13
CONECT      C18    3 O3   C9   C10
CONECT      C19    3 N2   C13  C15
CONECT      C20    3 N3   C15  C21
CONECT      C21    3 O2   N4   C20
CONECT      C22    4 N4   C14  C15  H15
CONECT      C23    4 C25  H16  H17  H18
CONECT      C24    4 N4   C16  H19  H20
CONECT      C25    4 O3   C23  H21  H22
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H10    1 N3
END   
HET    EAF             54
HETNAM     EAF (4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-
HETNAM   2 EAF 3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
FORMUL      EAF    C25 H22 N4 O3

RESIDUE   EAG     38
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C9
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      C9     4 O1   C10  H9   H9A
CONECT      C10    4 C9   N10  H10 H10A
CONECT      N10    3 C10 HN10 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
END   
HET    EAG             38
HETSYN     EAG 2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyrano
HETSYN   2 EAG side; 2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE; 2-aminoethyl
HETSYN   3 EAG  2-acetamido-2-deoxy-beta-D-glucoside; 2-aminoethyl 2-a
HETSYN   4 EAG cetamido-2-deoxy-D-glucoside; 2-aminoethyl 2-acetamido-
HETSYN   5 EAG 2-deoxy-glucoside
HETNAM     EAG 2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
FORMUL      EAG    C10 H20 N2 O6

RESIDUE   EAH     55
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   O3   C6   H5
CONECT      O3     2 C5   HO3
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    EAH             55
HETNAM     EAH (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic 
HETNAM   2 EAH acid
FORMUL      EAH    C20 H32 O3

RESIDUE   EAJ     29
CONECT      C      3 O    C1   O2
CONECT      O      2 C    H11
CONECT      C1     3 C    C13  C2
CONECT      C10    4 O1   H5   H6   H7
CONECT      C11    3 C12  C3   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C1   C12  H10
CONECT      C2     3 C1   C3   H
CONECT      C3     3 C11  C2   C4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C4   C8   O1
CONECT      O1     2 C10  C9
CONECT      O2     1 C
CONECT      H11    1 O
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H      1 C2
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
END   
HET    EAJ             29
HETNAM     EAJ 3-(2-methoxyphenyl)benzoic acid
FORMUL      EAJ    C14 H12 O3

RESIDUE   EAL     49
CONECT      O4     2 C9   H4
CONECT      O5     1 C9
CONECT      N2     3 C5   C8   C1
CONECT      C5     4 N2   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N2   C7  H8C1 H8C2
CONECT      C9     3 O4   O5   C5
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      O1     1 C1
CONECT      C1     3 N2   O1   C2
CONECT      C2     4 C1   C10  HA   N1
CONECT      C10    4 C2  H101 H102 H103
CONECT      HA     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      N1     3 C2   C4   H1
CONECT      C3     3 C4   O2   O3
CONECT      C4     4 N1   C3   C14  HB
CONECT      O2     2 C3   H2
CONECT      O3     1 C3
CONECT      C14    4 C4   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H1     1 N1
CONECT      H2     1 O2
CONECT      HB     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    EAL             49
HETSYN     EAL ENALAPRILAT INHIBITOR
HETNAM     EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANO
HETNAM   2 EAL YL)-L-PROLINE
FORMUL      EAL    C18 H24 N2 O5

RESIDUE   EAM     52
CONECT      CL     1 C10
CONECT      C10    3 CL   C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   N2   C13
CONECT      N2     2 C6   C5
CONECT      C13    3 C6   C19  C14
CONECT      C19    3 C13  C18  N3
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 C17  O2   C14
CONECT      O2     2 C15  C16
CONECT      C16    4 O2   H16 H16A H16B
CONECT      C14    3 C13  C15  H14
CONECT      N3     3 C19  C22  C20
CONECT      C22    3 N3   N5   C5
CONECT      N5     2 C22  N4
CONECT      N4     2 N5   C20
CONECT      C20    3 N3   N4   C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C5     4 N2   C22  C4   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     3 C4   O1   N1
CONECT      O1     1 C3
CONECT      N1     3 C3   C2   HN1
CONECT      C2     4 N1   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    EAM             52
HETNAM     EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4
HETNAM   2 EAM ]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetami
HETNAM   3 EAM de
FORMUL      EAM    C22 H22 Cl1 N5 O2

RESIDUE   EAN     41
CONECT      C7     4 C5   H73  H71  H72
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C7   C6   C4
CONECT      C4     3 C5   O4   N3
CONECT      C2     3 N1   N3   O2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  C6'  C8'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C6   C2   C1'
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  C7'  O3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C7'    4 C3'  C6'  H7' H7''
CONECT      C6'    4 C5'  C7'  C8'  H6'
CONECT      C8'    4 C5'  C6'  H8' H8''
CONECT      O3'    2 C3'  H2
CONECT      O3P    2 P    H4
CONECT      H73    1 C7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
xxCONECT      H1     1 O2P
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H7'    1 C7'
CONECT     H7''    1 C7'
CONECT      H6'    1 C6'
CONECT      H8'    1 C8'
CONECT     H8''    1 C8'
CONECT      H2     1 O3'
xxCONECT      H4     1 O3P
END   
HET    EAN             41
HETNAM     EAN [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(ox
HETNAM   2 EAN idanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.
HETNAM   3 EAN 3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
FORMUL      EAN    C13 H17 N2 O8 P1

RESIDUE   EAO     30
CONECT      C04    3 C05  C18  N02
CONECT      C05    3 C04  C06  H1
CONECT      C06    3 C05  C07  C15
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C08  C11  O10
CONECT      C11    4 C09  H3   H4   H5
CONECT      C12    3 C08  C14  O13
CONECT      C14    4 C12  H6   H7   H8
CONECT      C15    3 C06  C16  H9
CONECT      C16    3 C15  C18  O17
CONECT      C18    3 C04  C16  O19
CONECT      N02    3 C04  O01  O03
CONECT      O01    1 N02
CONECT      O03    1 N02
CONECT      O10    1 C09
CONECT      O13    1 C12
CONECT      O17    2 C16  H10
CONECT      O19    2 C18  H11
CONECT      H1     1 C05
CONECT      H2     1 C07
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 O17
CONECT      H11    1 O19
END   
HET    EAO             30
HETNAM     EAO 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
FORMUL      EAO    C12 H11 N1 O6

RESIDUE   EAP     14
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      O4     2 P    C1
CONECT      P      4 O1   O2   O3   O4
CONECT      C1     3 O4   C2   H11
CONECT      C2     3 C1   N3   H21
CONECT      N3     3 C2  HN31 HN32
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    EAP             14
HETNAM     EAP 2-AMINO-VINYL-PHOSPHATE
FORMUL      EAP    C2 H6 N1 O4 P1

RESIDUE   EAQ     48
CONECT      C1     3 N2   C6   N7
CONECT      C3     3 N2   C4   H1
CONECT      C11    3 C24  C27  C4
CONECT      C12    3 C13  N10  O14
CONECT      C13    3 C12  C15  C19
CONECT      C15    3 C13  N16  H2
CONECT      C17    3 C18  C20  N16
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C13  C18  H4
CONECT      C20    4 C17  C21  C22  C23
CONECT      C21    4 C20  H5   H6   H7
CONECT      C22    4 C20  H8   H9   H10
CONECT      C23    4 C20  H11  H12  H13
CONECT      C24    3 C11  N25  H14
CONECT      C27    3 C11  N26  H15
CONECT      N2     3 C1   C3   C9
CONECT      C4     3 C3   C11  C5
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C1   C5   H17
CONECT      N7     3 C1   C8   H18
CONECT      C8     3 N7   C9   N10
CONECT      C9     3 N2   C8   H19
CONECT      N10    3 C12  C8   H20
CONECT      O14    1 C12
CONECT      N16    2 C15  C17
CONECT      N25    3 C24  N26  H21
CONECT      N26    2 C27  N25
CONECT      H1     1 C3
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 N7
CONECT      H19    1 C9
CONECT      H20    1 N10
CONECT      H21    1 N25
END   
HET    EAQ             48
HETNAM     EAQ 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imid
HETNAM   2 EAQ azo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
FORMUL      EAQ    C20 H21 N6 O1

RESIDUE   EAR     40
CONECT      N      3 CA   CAR  CAV
CONECT      CA     4 N    C    H1   H2
CONECT      C      3 CA   O    OAO
CONECT      O      1 C
CONECT      CAA    4 CAL  H3   H4   H5
CONECT      CAB    4 CAR  H6   H7   H8
CONECT      CAF    3 CAH  CAQ  H9
CONECT      CAG    3 CAI  CAQ  H10
CONECT      CAH    3 CAF  CAS  H11
CONECT      CAI    3 CAG  CAS  H12
CONECT      CAJ    3 CAR  CAU  H13
CONECT      CAK    3 CAT  NAX  H14
CONECT      CAL    4 CAA  OAO  H15  H16
CONECT      CAQ    3 CAF  CAG  CL
CONECT      CAR    3 N    CAB  CAJ
CONECT      CAS    3 CAH  CAI  CAT
CONECT      CAT    3 CAK  CAS  NAN
CONECT      CAU    3 CAJ  NAX  OAD
CONECT      CAV    3 N    NAN  NAX
CONECT      NAN    2 CAT  CAV
CONECT      NAX    3 CAK  CAU  CAV
CONECT      OAD    1 CAU
CONECT      OAO    2 C    CAL
CONECT      CL     1 CAQ
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAL
END   
HET    EAR             40
HETNAM     EAR ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-im
HETNAM   2 EAR idazo[1,2-a]pyrimidin-8-yl]ethanoate
FORMUL      EAR    C17 H16 Cl1 N3 O3

RESIDUE   EAS     60
CONECT      N1     3 C4   C3   H1
CONECT      N3     3 C13  C14  C23
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   CL
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C    O    N2
CONECT      C13    4 N3   C12  H6   H7
CONECT      C15    3 C22  C14  C16
CONECT      C17    3 C22  C18  N4
CONECT      C20    3 C21  C19  CL1
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C15  C17  C21
CONECT      C24    4 C11  C23  H9   H10
CONECT      N      3 C    H11  H12
CONECT      C      4 C10  N    C1   H14
CONECT      O      1 C10
CONECT      C1     4 C    C2   H15  H16
CONECT      C11    4 C24  C12  N2   H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    4 N3   C15  H20  H21
CONECT      C16    3 C15  N4   H22
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C20  C18  H24
CONECT      C2     3 C1   C3   C9
CONECT      C23    4 N3   C24  H25  H26
CONECT      C3     3 N1   C2   H27
CONECT      C9     3 C4   C8   C2
CONECT      N2     3 C10  C11  H28
CONECT      N4     3 C17  C16  H29
CONECT      CL     1 C7
CONECT      CL1    1 C20
CONECT      H1     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C3
CONECT      H28    1 N2
CONECT      H29    1 N4
END   
HET    EAS             60
HETNAM     EAS 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin
HETNAM   2 EAS -4-yl}-L-tryptophanamide
FORMUL      EAS    C25 H27 Cl2 N5 O1

RESIDUE   EAT     32
CONECT      OAD    2 CAG  H1
CONECT      CAG    4 OAD  CAA  CAE  H2
CONECT      CAA    4 CAG  OAC  CAF  H3
CONECT      OAC    2 CAA  H4
CONECT      CAF    4 CAA  CAB  NAH  H5
CONECT      CAB    4 CAF  H6   H7   H8
CONECT      NAH    3 CAF  CAE  H9
CONECT      CAE    4 CAG  NAH  CAP  H11
CONECT      CAP    3 CAE  NAQ  NAO
CONECT      NAQ    3 CAP  CAM  H12
CONECT      CAM    3 NAQ  CAN  CAL
CONECT      CAN    3 CAM  CAI  H13
CONECT      CAI    3 CAN  CAJ  H14
CONECT      CAJ    3 CAI  CAK  H15
CONECT      CAK    3 CAJ  CAL  H16
CONECT      CAL    3 CAM  CAK  NAO
CONECT      NAO    2 CAP  CAL
CONECT      H1     1 OAD
CONECT      H2     1 CAG
CONECT      H3     1 CAA
CONECT      H4     1 OAC
CONECT      H5     1 CAF
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 NAH
CONECT      H11    1 CAE
CONECT      H12    1 NAQ
CONECT      H13    1 CAN
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
END   
HET    EAT             32
HETNAM     EAT (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolid
HETNAM   2 EAT ine-3,4-diol
FORMUL      EAT    C12 H15 N3 O2

RESIDUE   EAU     46
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   C1   N4
CONECT      O2     2 C5   C16
CONECT      N3     3 C3   H1   H2
CONECT      C4     3 C6   C3   N2
CONECT      N5     3 C6   C13  H3
CONECT      C6     3 C4   N5   O1
CONECT      C7     4 C8   N4   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      O1     1 C6
CONECT      C13    3 N5   N7   N6
CONECT      N7     3 C13  H12  H13
CONECT      N6     2 C13  H14
CONECT      C3     3 N1   N3   C4
CONECT      N2     2 C4   C1
CONECT      C1     3 C2   N2   C5
CONECT      C5     3 O2   C1   C14
CONECT      C14    3 C5   C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      C16    3 O2   C15  H17
CONECT      N4     3 C2   C7   C12
CONECT      C12    4 N4   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 N5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H14    1 N6
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
END   
HET    EAU             46
HETNAM     EAU 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)
HETNAM   2 EAU pyrazine-2-carboxamide
FORMUL      EAU    C16 H21 N7 O2

RESIDUE   EAV     63
CONECT      N1     3 C8   C9   H1
CONECT      N3     3 C15  C14  H2
CONECT      C4     3 C5   C24  C3
CONECT      C5     3 C4   C6   C23
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   N    H5
CONECT      C8     3 N1   C7   O
CONECT      C10    4 C11  C9   H6   H7
CONECT      C13    3 C20  C12  C14
CONECT      C15    3 N3   C20  C16
CONECT      C17    3 C16  C18  H8
CONECT      C20    3 C13  C15  C19
CONECT      C21    4 C22  N2   H9   H10
CONECT      C22    4 C21  C9   H11  H12
CONECT      C24    3 C4   C25  N4
CONECT      N      3 C7   H13  H14
CONECT      C      4 C1   H16  H17  H18
CONECT      O      1 C8
CONECT      C1     3 C    C2   C25
CONECT      C11    4 C10  N2   H19  H20
CONECT      C12    4 C13  N2   H21  H22
CONECT      C14    3 N3   C13  H23
CONECT      C16    3 C15  C17  H24
CONECT      C18    3 C17  C19  CL
CONECT      C19    3 C20  C18  H25
CONECT      C2     3 C1   C3   H26
CONECT      C23    3 C5   N4   H27
CONECT      C25    3 C24  C1   H28
CONECT      C3     3 C4   C2   H29
CONECT      C9     4 N1   C10  C22  H30
CONECT      N2     3 C21  C11  C12
CONECT      N4     3 C24  C23  H32
CONECT      CL     1 C18
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C16
CONECT      H25    1 C19
CONECT      H26    1 C2
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C3
CONECT      H30    1 C9
CONECT      H32    1 N4
END   
HET    EAV             63
HETNAM     EAV N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-
HETNAM   2 EAV methyl-L-tryptophanamide
FORMUL      EAV    C26 H30 Cl1 N5 O1

RESIDUE   EAW     29
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   BR1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      S1     4 N1   N5   O1   O2
CONECT      C10    4 C9   N5   H4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   N5   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      N1     3 C1   S1   H13
CONECT      N5     3 S1   C10  C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      BR1    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N1
END   
HET    EAW             29
HETNAM     EAW N-(2-bromophenyl)pyrrolidine-1-sulfonamide
FORMUL      EAW    C10 H13 Br1 N2 O2 S1

RESIDUE   EAX     17
CONECT      OAB    2 CAF  H1
CONECT      OAA    2 CAG  H2
CONECT      CAG    3 OAA  OAC  CAI
CONECT      OAC    1 CAG
CONECT      CAI    4 CAG  OAE  CAH  H3
CONECT      OAE    2 CAI  H4
CONECT      CAH    4 CAI  OAD  CAF  H5
CONECT      OAD    2 CAH  H6
CONECT      CAF    4 OAB  CAH  H7   H8
CONECT      H1     1 OAB
CONECT      H2     1 OAA
CONECT      H3     1 CAI
CONECT      H4     1 OAE
CONECT      H5     1 CAH
CONECT      H6     1 OAD
CONECT      H7     1 CAF
CONECT      H8     1 CAF
END   
HET    EAX             17
HETSYN     EAX erythronic acid
HETNAM     EAX (2R,3R)-2,3,4-trihydroxybutanoic acid
FORMUL      EAX    C4 H8 O5

RESIDUE   EAY     19
CONECT      N01    2 C02  H1
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  O05  O06
CONECT      O05    2 C04  H3
CONECT      O06    1 C04
CONECT      C07    3 C03  C08  H4
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  O10  H8
CONECT      O10    2 C09  C11
CONECT      C11    4 C02  O10  O12  H10
CONECT      O12    2 C11  H11
CONECT      H1     1 N01
CONECT      H3     1 O05
CONECT      H4     1 C07
CONECT      H6     1 C08
CONECT      H8     1 C09
CONECT      H10    1 C11
CONECT      H11    1 O12
END   
HET    EAY             19
HETNAM     EAY (2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxyl
HETNAM   2 EAY ic acid
FORMUL      EAY    C7 H7 N1 O4

RESIDUE   EAZ     48
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   N3   H1
CONECT      C11    3 C8   C10  H2
CONECT      C12    3 C13  C10  N16
CONECT      C13    3 C12  C14  C9
CONECT      C14    3 C13  C17  N15
CONECT      C17    4 C14  H3   H4   H5
CONECT      C18    4 C19  O7   H6   H7
CONECT      C19    4 C18  C20  N24  H8
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    4 C20  C22  C23  H11
CONECT      C22    4 C21  H12  H13  H14
CONECT      C23    4 C21  H15  H16  H17
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H18
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H19
CONECT      O7     2 C18  C5
CONECT      C8     3 C1   C11  C9
CONECT      C9     3 C13  C8   H20
CONECT      C10    3 C11  C12  H21
CONECT      N15    3 C14  N16  H22
CONECT      N16    2 C12  N15
CONECT      N24    3 C19  H23  H24
CONECT      H1     1 C2
CONECT      H2     1 C11
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C4
CONECT      H19    1 C6
CONECT      H20    1 C9
CONECT      H21    1 C10
CONECT      H22    1 N15
CONECT      H23    1 N24
CONECT      H24    1 N24
END   
HET    EAZ             48
HETNAM     EAZ (2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyri
HETNAM   2 EAZ din-3-yl]oxy-pentan-2-amine
FORMUL      EAZ    C19 H24 N4 O1

RESIDUE   EB0     41
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  NAK  H4   H5
CONECT      NAK    3 CAN  CAL  CAF
CONECT      CAL    3 NAK  OAM  CAJ
CONECT      OAM    1 CAL
CONECT      CAJ    3 CAL  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAG    3 CAH  CAD  H8
CONECT      CAD    3 CAG  CAE  CAC
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAF    3 NAK  CAE  CAA
CONECT      CAA    3 CAF  CAB  H9
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAD  CAB  SAP
CONECT      SAP    4 CAC  OAQ  OAR  NAS
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      NAS    3 SAP  CAT  H11
CONECT      CAT    3 NAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  H12
CONECT      CAV    3 CAU  CAW  H13
CONECT      CAW    3 CAV  FAZ  CAX
CONECT      FAZ    1 CAW
CONECT      CAX    3 CAW  CAY  H14
CONECT      CAY    3 CAT  CAX  H15
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 NAS
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAX
CONECT      H15    1 CAY
END   
HET    EB0             41
HETNAM     EB0 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]in
HETNAM   2 EB0 dole-6-sulfonamide
FORMUL      EB0    C19 H15 F1 N2 O3 S1

RESIDUE   EB1     79
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C27  H25
CONECT      C27    4 C25  C26  C28  O3
CONECT      O1     2 C1   HO1
CONECT      C26    4 C27  C31 H261 H262
CONECT      C28    4 C27  C30 H281 H282
CONECT      O3     2 C27  HO3
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    4 C26 H311 H312 H313
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HO1    1 O1
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO3    1 O3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    EB1             79
HETSYN     EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A
HETSYN   2 EB1 -METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYL
HETSYN   3 EB1 ENE-CYCLO HEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIH
HETSYN   4 EB1 OMO-1ALPHA,25-DIHYDROXYVITAMIN D3
HETNAM     EB1 SEOCALCITOL
FORMUL      EB1    C30 H46 O3

RESIDUE   EB2     50
CONECT      CAU    4 CAV  CAT  H1   H2
CONECT      CAV    4 CAU  CAW  H3   H4
CONECT      CAW    4 CAV  CAX  H5   H6
CONECT      CAX    4 CAW  CAY  H7   H8
CONECT      CAY    4 CAX  CAZ  H9   H10
CONECT      CAZ    4 CAY  CAT  H11  H12
CONECT      CAT    4 CAU  CAZ  NAS  H13
CONECT      NAS    3 CAT  SAP  H14
CONECT      SAP    4 NAS  OAQ  OAR  CAC
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAC    3 SAP  CAB  CAD
CONECT      CAB    3 CAC  CAA  H15
CONECT      CAA    3 CAB  CAF  H16
CONECT      CAF    3 CAA  CAE  NAK
CONECT      CAE    3 CAF  CAD  CAJ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAG    3 CAD  CAH  H17
CONECT      CAH    3 CAG  CAI  H18
CONECT      CAI    3 CAH  CAJ  H19
CONECT      CAJ    3 CAE  CAI  CAL
CONECT      CAL    3 CAJ  OAO  NAK
CONECT      OAO    1 CAL
CONECT      NAK    3 CAF  CAL  CAM
CONECT      CAM    4 NAK  CAN  H20  H21
CONECT      CAN    4 CAM  H22  H23  H24
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAZ
CONECT      H12    1 CAZ
CONECT      H13    1 CAT
CONECT      H14    1 NAS
CONECT      H15    1 CAB
CONECT      H16    1 CAA
CONECT      H17    1 CAG
CONECT      H18    1 CAH
CONECT      H19    1 CAI
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAN
END   
HET    EB2             50
HETNAM     EB2 N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-
HETNAM   2 EB2 6-sulfonamide
FORMUL      EB2    C20 H24 N2 O3 S1

RESIDUE   EB3     47
CONECT      CAU    4 CAV  CAT  H1   H2
CONECT      CAV    4 CAU  CAW  H3   H4
CONECT      CAW    4 CAV  CAX  H5   H6
CONECT      CAX    4 CAW  CAY  H7   H8
CONECT      CAY    4 CAX  CAT  H9   H10
CONECT      CAT    4 CAU  CAY  NAS  H11
CONECT      NAS    3 CAT  SAP  H12
CONECT      SAP    4 NAS  OAQ  OAR  CAH
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAH    3 SAP  CAG  CAI
CONECT      CAG    3 CAH  CAF  H13
CONECT      CAF    3 CAG  CAE  H14
CONECT      CAE    3 CAF  CAA  NAD
CONECT      CAA    3 CAE  CAI  CAB
CONECT      CAI    3 CAH  CAA  CAJ
CONECT      CAJ    3 CAI  CAK  H15
CONECT      CAK    3 CAJ  CAL  H16
CONECT      CAL    3 CAK  CAB  H17
CONECT      CAB    3 CAA  CAL  CAC
CONECT      CAC    3 CAB  OAN  NAD
CONECT      OAN    1 CAC
CONECT      NAD    3 CAE  CAC  CAM
CONECT      CAM    4 NAD  CAO  H18  H19
CONECT      CAO    4 CAM  H20  H21  H22
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 CAW
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAT
CONECT      H12    1 NAS
CONECT      H13    1 CAG
CONECT      H14    1 CAF
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAO
END   
HET    EB3             47
HETNAM     EB3 N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6
HETNAM   2 EB3 -sulfonamide
FORMUL      EB3    C19 H22 N2 O3 S1

RESIDUE   EB4     75
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N1     3 C19  C22  HN1
CONECT      C5     3 O5   C2   C8
CONECT      C4     3 O4   C1   C7
CONECT      C1     3 C4   C16  O1
CONECT      C2     3 C5   O2   C17
CONECT      C6     3 O6   C9   C3
CONECT      C8     3 C5   C11  H8
CONECT      N2     3 C23  C20  HN2
CONECT      C9     3 C6   C12  H9
CONECT      C10    3 C7   C13  H10
CONECT      O3     2 C3   HO3
CONECT      N3     3 C24  C21  HN3
CONECT      C16    3 C1   C13  C19
CONECT      C7     3 C4   C10  H7
CONECT      C3     3 C6   O3   C18
CONECT      C11    3 C8   C14  H11
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      C12    3 C9   C15  H12
CONECT      C15    3 C12  C18  H15
CONECT      C14    3 C11  C17  H14
CONECT      C13    3 C10  C16  H13
CONECT      O7     1 C19
CONECT      C19    3 N1   C16  O7
CONECT      C22    4 N1   C25  C28  H22
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25  C30
CONECT      C30    4 O15  C24  H30 H30A
CONECT      C24    4 N3   C30  C27  H24
CONECT      C21    3 N3   C18  O9
CONECT      C18    3 C3   C15  C21
CONECT      O9     1 C21
CONECT      C27    3 C24  O12  O14
CONECT      O12    1 C27
CONECT      C28    4 C22  O13  H28 H28A
CONECT      O13    2 C28  C26
CONECT      C26    3 O13  O11  C23
CONECT      O11    1 C26
CONECT      C23    4 N2   C26  C29  H23
CONECT      C29    4 C23  O14  H29 H29A
CONECT      O14    2 C27  C29
CONECT      C20    3 N2   O8   C17
CONECT      O8     1 C20
CONECT      C17    3 C2   C14  C20
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO3    1 O3
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    EB4             75
HETSYN     EB4 Enterobactin
HETNAM     EB4 N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclodo
HETNAM   2 EB4 decane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)
FORMUL      EB4    C30 H27 N3 O15

RESIDUE   EB5     37
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    4 CAU  NAS  H4   H5
CONECT      NAS    3 CAT  SAP  H6
CONECT      SAP    4 NAS  OAQ  OAR  CAC
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAC    3 SAP  CAB  CAD
CONECT      CAB    3 CAC  CAA  H7
CONECT      CAA    3 CAB  CAF  H8
CONECT      CAF    3 CAA  CAE  NAK
CONECT      CAE    3 CAF  CAD  CAJ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAG    3 CAD  CAH  H9
CONECT      CAH    3 CAG  CAI  H10
CONECT      CAI    3 CAH  CAJ  H11
CONECT      CAJ    3 CAE  CAI  CAL
CONECT      CAL    3 CAJ  OAO  NAK
CONECT      OAO    1 CAL
CONECT      NAK    3 CAF  CAL  CAM
CONECT      CAM    4 NAK  CAN  H12  H13
CONECT      CAN    4 CAM  H14  H15  H16
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 NAS
CONECT      H7     1 CAB
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAN
END   
HET    EB5             37
HETNAM     EB5 N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonam
HETNAM   2 EB5 ide
FORMUL      EB5    C15 H16 N2 O3 S1

RESIDUE   EB6     68
CONECT      C4     3 C5   C3   H1
CONECT      C2     3 C3   C1   H2
CONECT      O4     1 C23
CONECT      C23    3 O4   C24  O3
CONECT      C24    2 C23  C25
CONECT      C25    2 C24  C26
CONECT      C26    3 C25  C31  C27
CONECT      C31    3 C26  O6   C30
CONECT      O6     2 C31  H3
CONECT      C30    3 C31  C29  H4
CONECT      C29    3 C30  O5   C28
CONECT      O5     2 C29  C32
CONECT      C32    4 O5   H5   H6   H7
CONECT      C28    3 C29  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      O3     2 C23  C20
CONECT      C20    3 O3   C19  C21
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C19  C16  H11
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C16  H13
CONECT      C16    3 C18  C22  C15
CONECT      C15    4 C16  C13  H14  H15
CONECT      C13    4 C15  C14  N    H16
CONECT      C14    3 C13  O2   O1
CONECT      O2     1 C14
CONECT      O1     2 C14  C17
CONECT      C17    4 O1   H17  H18  H19
CONECT      N      3 C13  C12  H20
CONECT      C12    3 N    C11  C7
CONECT      C11    3 C12  C10  H21
CONECT      C10    3 C11  C9   H22
CONECT      C9     3 C10  C8   H23
CONECT      C8     3 C9   C7   H24
CONECT      C7     3 C12  C8   C6
CONECT      C6     3 C7   O    C5
CONECT      O      1 C6
CONECT      C5     3 C4   C6   C
CONECT      C      3 C5   C1   H25
CONECT      C3     3 C4   C2   H26
CONECT      C1     3 C2   C    H27
CONECT      H1     1 C4
CONECT      H2     1 C2
CONECT      H3     1 O6
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C28
CONECT      H9     1 C27
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 N
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C
CONECT      H26    1 C3
CONECT      H27    1 C1
END   
HET    EB6             68
HETNAM     EB6 methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)pro
HETNAM   2 EB6 p-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino
HETNAM   3 EB6 ]propanoate
FORMUL      EB6    C33 H27 N1 O7

RESIDUE   EB7     41
CONECT      CLA    1 CAU
CONECT      CAU    3 CLA  CAV  CAR
CONECT      CAV    3 CAU  CAW  H1
CONECT      CAW    3 CAV  FBA  CAX
CONECT      FBA    1 CAW
CONECT      CAX    3 CAW  CAY  H2
CONECT      CAY    3 CAX  CAR  H3
CONECT      CAR    3 CAU  CAY  SAQ
CONECT      SAQ    4 CAR  OAS  OAT  NAP
CONECT      OAS    1 SAQ
CONECT      OAT    1 SAQ
CONECT      NAP    3 SAQ  CAC  H4
CONECT      CAC    3 NAP  CAB  CAD
CONECT      CAB    3 CAC  CAA  H5
CONECT      CAA    3 CAB  CAF  H6
CONECT      CAF    3 CAA  CAE  NAK
CONECT      CAE    3 CAF  CAD  CAJ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAG    3 CAD  CAH  H7
CONECT      CAH    3 CAG  CAI  H8
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAJ    3 CAE  CAI  CAL
CONECT      CAL    3 CAJ  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAF  CAL  CAN
CONECT      CAN    4 NAK  CAO  H10  H11
CONECT      CAO    4 CAN  H12  H13  H14
CONECT      H1     1 CAV
CONECT      H2     1 CAX
CONECT      H3     1 CAY
CONECT      H4     1 NAP
CONECT      H5     1 CAB
CONECT      H6     1 CAA
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAO
END   
HET    EB7             41
HETNAM     EB7 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-y
HETNAM   2 EB7 l)-4-fluorobenzenesulfonamide
FORMUL      EB7    C19 H14 Cl1 F1 N2 O3 S1

RESIDUE   EB8     47
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  NAK  H4   H5
CONECT      NAK    3 CAN  CAL  CAF
CONECT      CAL    3 NAK  OAM  CAJ
CONECT      OAM    1 CAL
CONECT      CAJ    3 CAL  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAG    3 CAH  CAD  H8
CONECT      CAD    3 CAG  CAE  CAC
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAF    3 NAK  CAE  CAA
CONECT      CAA    3 CAF  CAB  H9
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAD  CAB  NAP
CONECT      NAP    3 CAC  SAQ  H11
CONECT      SAQ    4 NAP  OAS  OAT  CAR
CONECT      OAS    1 SAQ
CONECT      OAT    1 SAQ
CONECT      CAR    3 SAQ  CAY  CAU
CONECT      CAY    3 CAR  CAX  H12
CONECT      CAX    3 CAY  CAW  H13
CONECT      CAW    3 CAX  CAV  H14
CONECT      CAV    3 CAW  CAU  H15
CONECT      CAU    3 CAR  CAV  CAZ
CONECT      CAZ    3 CAU  OBB  OBA
CONECT      OBB    1 CAZ
CONECT      OBA    2 CAZ  CBC
CONECT      CBC    4 OBA  H16  H17  H18
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 NAP
CONECT      H12    1 CAY
CONECT      H13    1 CAX
CONECT      H14    1 CAW
CONECT      H15    1 CAV
CONECT      H16    1 CBC
CONECT      H17    1 CBC
CONECT      H18    1 CBC
END   
HET    EB8             47
HETNAM     EB8 methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl
HETNAM   2 EB8 )sulfamoyl]benzoate
FORMUL      EB8    C21 H18 N2 O5 S1

RESIDUE   EB9     41
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  NAK  H4   H5
CONECT      NAK    3 CAN  CAL  CAF
CONECT      CAL    3 NAK  OAM  CAJ
CONECT      OAM    1 CAL
CONECT      CAJ    3 CAL  CAI  CAE
CONECT      CAI    3 CAJ  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAG    3 CAH  CAD  H8
CONECT      CAD    3 CAG  CAE  CAC
CONECT      CAE    3 CAJ  CAD  CAF
CONECT      CAF    3 NAK  CAE  CAA
CONECT      CAA    3 CAF  CAB  H9
CONECT      CAB    3 CAA  CAC  H10
CONECT      CAC    3 CAD  CAB  NAP
CONECT      NAP    3 CAC  SAQ  H11
CONECT      SAQ    4 NAP  OAS  OAT  CAR
CONECT      OAS    1 SAQ
CONECT      OAT    1 SAQ
CONECT      CAR    3 SAQ  CAU  CAY
CONECT      CAU    3 CAR  CAV  H12
CONECT      CAV    3 CAU  CAW  H13
CONECT      CAW    3 CAV  CAX  H14
CONECT      CAX    3 CAW  CAY  H15
CONECT      CAY    3 CAR  CAX  H16
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 NAP
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAW
CONECT      H15    1 CAX
CONECT      H16    1 CAY
END   
HET    EB9             41
HETNAM     EB9 N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzene
HETNAM   2 EB9 sulfonamide
FORMUL      EB9    C19 H16 N2 O3 S1

RESIDUE   EBB     35
CONECT      C      4 C1   H1   H2   H3
CONECT      C1     3 C    C2   C7
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     3 C2   C5   N1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C1   C6   H8
CONECT      C8     3 C5   O    N
CONECT      C9     3 C10  N    N1
CONECT      C10    4 C9   S    H9   H10
CONECT      C11    3 S    N3   N2
CONECT      C12    3 C13  N2   H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  N3   H13
CONECT      O      1 C8
CONECT      N      3 C8   C9   H14
CONECT      S      2 C10  C11
CONECT      N1     2 C4   C9
CONECT      N3     2 C11  C14
CONECT      N2     2 C11  C12
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 N
END   
HET    EBB             35
HETNAM     EBB 7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-qui
HETNAM   2 EBB nazolin-4-one
FORMUL      EBB    C15 H14 N4 O1 S1

RESIDUE   EBC     22
CONECT      O10    1 C2
CONECT      C2     3 O10  C1   N3
CONECT      C1     4 C2   H1   I2   H3
CONECT      N3     3 C2   C4   H4
CONECT      C4     4 N3   C5   H5   H6
CONECT      C5     4 C4   N6   H7   H8
CONECT      N6     3 C5   C7   H9
CONECT      C7     3 N6   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   H10  I    H12
CONECT      H1     1 C1
CONECT      I2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N6
CONECT      H10    1 C8
CONECT      I      1 C8
CONECT      H12    1 C8
END   
HET    EBC             22
HETNAM     EBC N,N'-ethane-1,2-diylbis(2-iodoacetamide)
FORMUL      EBC    C6 H10 I2 N2 O2

RESIDUE   EBD     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAI
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAG
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 N1   C5   H6
CONECT      NAG    3 C4   CAH HNAG
CONECT      CAH    3 NAG  NAP  CAS
CONECT      NAI    3 C2   CAJ HNAI
CONECT      CAJ    3 NAI  CAK  CAO
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  CAV
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAJ  CAN  HAO
CONECT      NAP    2 CAH  NAQ
CONECT      NAQ    3 NAP  CAR HNAQ
CONECT      CAR    3 NAQ  CAS  CAT
CONECT      CAS    3 CAH  CAR  HAS
CONECT      CAT    4 CAR  CAU  CAW  HAT
CONECT      CAU    4 CAT  CAW  HAU HAUA
CONECT      CAV    4 CAM  CAY  HAV HAVA
CONECT      CAW    4 CAT  CAU  HAW HAWA
CONECT      CAX    4 C5   HAX HAXA HAXB
CONECT      CAY    2 CAV  NAZ
CONECT      NAZ    1 CAY
CONECT      H6     1 C6
CONECT     HNAG    1 NAG
CONECT     HNAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAQ    1 NAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
END   
HET    EBD             45
HETNAM     EBD [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylp
HETNAM   2 EBD yrimidin-2-yl}amino)phenyl]acetonitrile
FORMUL      EBD    C19 H19 N7

RESIDUE   EBE     41
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   N9   H3
CONECT      C3     3 C4   C2   C13
CONECT      C2     3 C3   C1   H4
CONECT      C10    3 N9   C24  N11
CONECT      C1     3 C6   C2   H5
CONECT      C19    3 C14  C18  H6
CONECT      C12    3 C7   N11  H7
CONECT      C13    4 C3   C14  C20  H8
CONECT      C14    3 C19  C13  C15
CONECT      C18    3 C19  C17  H9
CONECT      N9     2 C8   C10
CONECT      C20    3 C13  O21  N22
CONECT      C24    4 C10  H10  H11  H12
CONECT      O21    1 C20
CONECT      N22    3 C20  O23  H13
CONECT      O23    2 N22  H14
CONECT      C17    3 C18  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  F25
CONECT      F25    1 C15
CONECT      N11    2 C10  C12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C19
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C18
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 N22
CONECT      H14    1 O23
CONECT      H15    1 C17
CONECT      H16    1 C16
END   
HET    EBE             41
HETNAM     EBE (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl
HETNAM   2 EBE )phenyl]-~{N}-oxidanyl-ethanamide
FORMUL      EBE    C19 H16 F1 N3 O2

RESIDUE   EBF     21
CONECT      O1     1 C6
CONECT      C6     3 O1   C7   O
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C4   H2
CONECT      C4     3 C8   C5   C3
CONECT      C5     3 C4   C    H3
CONECT      C      3 C5   C1   H4
CONECT      O      2 C6   C3
CONECT      C3     3 C4   O    C2
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C    C2   O2
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   H6   H7   H8
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C5
CONECT      H4     1 C
CONECT      H5     1 C2
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
END   
HET    EBF             21
HETNAM     EBF 7-methoxychromen-2-one
FORMUL      EBF    C10 H8 O3

RESIDUE   EBG     35
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O9  H101 H102
CONECT      O9     2 C9   C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    EBG             35
HETSYN     EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-
HETSYN   2 EBG 3,4,5-TRIOL; 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE; 2-
HETSYN   3 EBG [(2S)-oxiran-2-yl]ethyl alpha-D-glucoside; 2-[(2S)-oxir
HETSYN   4 EBG an-2-yl]ethyl D-glucoside; 2-[(2S)-oxiran-2-yl]ethyl gl
HETSYN   5 EBG ucoside
HETNAM     EBG 2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucopyranoside
FORMUL      EBG    C10 H18 O7

RESIDUE   EBH     12
CONECT      C02    4 C03  H1   H2   H3
CONECT      C03    4 C02  O04  C05  H4
CONECT      O04    2 C03  H5
CONECT      C05    4 C03  BR6  H6   H7
CONECT      BR6    1 C05
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 O04
CONECT      H6     1 C05
CONECT      H7     1 C05
END   
HET    EBH             12
HETNAM     EBH (2S)-1-bromopropan-2-ol
FORMUL      EBH    C3 H7 Br1 O1

RESIDUE   EBI     58
CONECT      N1     3 C2   N5   HN1
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 N1   C4
CONECT      N6     3 C2   C15  HN6
CONECT      C7     4 C4   C8   C9   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C7   C8   H9   H9A
CONECT      C10    3 C11  N14  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C15
CONECT      N14    3 C10  C13  N17
CONECT      C15    3 N6   C13  N16
CONECT      N16    2 C15  C18
CONECT      N17    2 N14  C18
CONECT      C18    3 N16  N17  N23
CONECT      C19    4 C20  N23  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  N23  C24  C27
CONECT      N23    3 C18  C19  C22
CONECT      C24    3 C22  N25  O26
CONECT      N25    3 C24  C28 HN25
CONECT      O26    1 C24
CONECT      C27    4 C22  H27 H27A H27B
CONECT      C28    3 N25  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  N32  F34
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H33
CONECT      F34    1 C31
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      HN1    1 N1
END   
HET    EBI             58
HETSYN     EBI BMS-754807
HETNAM     EBI 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-
HETNAM   2 EBI f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methy
HETNAM   3 EBI l-L-proli namide
FORMUL      EBI    C23 H24 F1 N9 O1

RESIDUE   EBJ      9
CONECT      S1     2 C2   H2
CONECT      C2     3 S1   N3   C6
CONECT      N3     3 C2   N4   H3
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   C6
CONECT      C6     3 C2   N5   H1
CONECT      H1     1 C6
CONECT      H2     1 S1
CONECT      H3     1 N3
END   
HET    EBJ              9
HETNAM     EBJ 1H-1,2,3-triazole-5-thiol
FORMUL      EBJ    C2 H3 N3 S1

RESIDUE   EBK     59
CONECT      N1     2 N5   C12
CONECT      N3     3 C19  S    H1
CONECT      C4     3 C3   C16  H2
CONECT      C5     3 C17  C14  H3
CONECT      C6     3 C15  C17  H4
CONECT      C7     3 C16  C18  H5
CONECT      C8     4 C10  N2   H6   H25
CONECT      C10    4 C8   N4   H7   H26
CONECT      C13    3 N5   C19  C1
CONECT      C15    3 C6   C20  CL1
CONECT      C17    3 C5   C6   C16
CONECT      C20    3 C15  C14  S
CONECT      C21    4 N2   H8   H9   H10
CONECT      N      2 C3   C18
CONECT      N5     3 N1   C13  C2
CONECT      C3     3 C4   N    H11
CONECT      C12    3 N1   C19  C
CONECT      C14    3 C5   C20  CL
CONECT      C16    3 C4   C7   C17
CONECT      C18    3 C7   N    N4
CONECT      C19    3 N3   C13  C12
CONECT      N2     3 C8   C21  C9
CONECT      N4     3 C10  C18  C11
CONECT      C      4 C12  H12  H13  H14
CONECT      C1     4 C13  H15  H16  H17
CONECT      C2     4 N5   H18  H19  H20
CONECT      C9     4 N2   C11  H21  H22
CONECT      C11    4 N4   C9   H23  H24
CONECT      O      1 S
CONECT      O1     1 S
CONECT      CL     1 C14
CONECT      CL1    1 C15
CONECT      S      4 N3   C20  O    O1
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C3
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C8
CONECT      H26    1 C10
END   
HET    EBK             59
HETNAM     EBK 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin
HETNAM   2 EBK -4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfona
HETNAM   3 EBK mide
FORMUL      EBK    C22 H26 Cl2 N6 O2 S1

RESIDUE   EBL     67
CONECT      C1     4 O    C    H1   H2
CONECT      C2     4 C3   N    C    H3
CONECT      C3     4 C2   C4   C5   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C3   C4   H7   H8
CONECT      C6     3 C24  N    C7
CONECT      C15    4 C16  N4   H9   H10
CONECT      C16    4 C15  C17  O1   H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C20  C19  H14
CONECT      C24    3 C6   C25  O
CONECT      C25    3 C24  O2   N1
CONECT      O2     1 C25
CONECT      O      2 C1   C24
CONECT      N      3 C2   C6   H15
CONECT      C      4 C1   C2   F1   F
CONECT      F1     1 C
CONECT      F      1 C
CONECT      N1     3 C25  C9   C8
CONECT      C9     4 N1   H16  H17  H18
CONECT      C8     3 N1   C10  C7
CONECT      C10    3 C8   C11  H19
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C11  C23  N2
CONECT      C23    3 C12  C7   H21
CONECT      C7     3 C6   C8   C23
CONECT      N2     3 C12  C13  H22
CONECT      C13    3 N2   C22  N3
CONECT      C22    3 C13  CL   C21
CONECT      CL     1 C22
CONECT      C21    3 C22  N5   H23
CONECT      N5     2 C21  C14
CONECT      C14    3 N5   N3   N4
CONECT      N3     2 C13  C14
CONECT      N4     3 C15  C14  C20
CONECT      C20    4 C18  N4   H24  H25
CONECT      C19    4 C18  H26  H27  H28
CONECT      O1     2 C16  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C23
CONECT      H22    1 N2
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 O1
CONECT      H15    1 N
END   
HET    EBL             67
HETNAM     EBL (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-ox
HETNAM   2 EBL idanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cycloprop
HETNAM   3 EBL yl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]o
HETNAM   4 EBL xazepino[2,3-c]quinolin-6-one
FORMUL      EBL    C26 H29 Cl F2 N6 O3

RESIDUE   EBM     25
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     4 N    C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    EBM             25
HETNAM     EBM 2-iodo-N-(1-methylethyl)benzamide
FORMUL      EBM    C10 H12 I1 N1 O1

RESIDUE   EBN     87
CONECT      CBE    3 OBF  CBG  NBD
CONECT      OBF    1 CBE
CONECT      CBG    4 CBE  CBH  HBG HBGA
CONECT      CBH    3 CBG  CBI  CBO
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CLL  CBM
CONECT      CLL    1 CBK
CONECT      CBM    3 CBK  CLN  CBO
CONECT      CLN    1 CBM
CONECT      CBO    3 CBH  CBM  HBO
CONECT      NBD    3 CBE  CAX HNBD
CONECT      CAX    4 NBD  CAV  CAY  HAX
CONECT      CAV    3 CAX  OAW  N
CONECT      OAW    1 CAV
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB HBAA HBAB
CONECT      CBB    4 CBA  NBC  HBB HBBA
CONECT      NBC    3 CBB HNBC HNBA
CONECT      N      3 CAV  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   HNZ HNZA
CONECT      CAA    4 CAB  CAJ  HAA HAAA
CONECT      CAB    4 CAA  NAC  CAG  HAB
CONECT      NAC    3 CAB  CAD HNAC
CONECT      CAD    3 NAC  NAE  NAF
CONECT      NAE    3 CAD HNAE HNAA
CONECT      NAF    2 CAD HNAF
CONECT      CAG    4 CAB  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  CAK  HAI
CONECT      CAJ    4 CAA  CAI  HAJ HAJA
CONECT      CAK    4 CAI  NAL  HAK HAKA
CONECT      NAL    3 C    CAK HNAL
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBO    1 CBO
CONECT     HNBD    1 NBD
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HNBC    1 NBC
CONECT     HNBA    1 NBC
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT     HNAF    1 NAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
END   
HET    EBN             87
HETSYN     EBN 3,4-dichlorophenylacetyl-Lys-Lys-GCMA
HETNAM     EBN (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclo
HETNAM   2 EBN hexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorop
HETNAM   3 EBN henyl)acetamido)hexanamide
FORMUL      EBN    C28 H46 Cl2 N8 O3

RESIDUE   EBO     53
CONECT      O6     2 C15  H1
CONECT      C15    3 O6   O5   C8
CONECT      O5     1 C15
CONECT      C8     4 C15  C9   N1   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C10    4 C9   S    H5   H6
CONECT      S      2 C10  C11
CONECT      C11    4 S    C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  N2   H11
CONECT      C14    3 C13  O4   O3
CONECT      O4     1 C14
CONECT      O3     2 C14  H12
CONECT      N2     3 C13  H13  H14
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C3   H16
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   O7   C1
CONECT      O7     2 C2   H17
CONECT      C4     3 C3   C6   C5
CONECT      C6     4 C4   P    H18  H19
CONECT      P      4 C6   O2   O1   O
CONECT      O2     2 P    H20
CONECT      O1     1 P
CONECT      O      2 P    H21
CONECT      C5     3 C4   N    H22
CONECT      N      2 C5   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H23  H24  H25
CONECT      H1     1 O6
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 O3
CONECT      H13    1 N2
CONECT      H14    1 N2
CONECT      H16    1 C7
CONECT      H17    1 O7
CONECT      H18    1 C6
CONECT      H19    1 C6
xxCONECT      H20    1 O2
xxCONECT      H21    1 O
CONECT      H22    1 C5
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    EBO             53
HETNAM     EBO (2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxida
HETNAM   2 EBO nyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4
HETNAM   3 EBO -oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid
FORMUL      EBO    C16 H24 N3 O8 P1 S1

RESIDUE   EBP     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   P    H71  H72
CONECT      C8     4 C4   H81  H82  H83
CONECT      C9     4 C10  O1   H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C12  O2  H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      P      4 C7   O1   O2   O3
CONECT      O1     2 C9   P
CONECT      O2     2 C11  P
CONECT      O3     1 P
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    EBP             35
HETNAM     EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE
FORMUL      EBP    C12 H19 O3 P1

RESIDUE   EBQ     37
CONECT      O17    2 C9   H1A
CONECT      C9     4 O17  C16  C8   H2A
CONECT      C16    4 C9   H3A  H4A  H20
CONECT      C8     4 C9   C7   H5A  H6
CONECT      C7     4 C8   O1   H7   H8
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1A    1 O17
CONECT      H2A    1 C9
CONECT      H3A    1 C16
CONECT      H4A    1 C16
CONECT      H5A    1 C8
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H20    1 C16
END   
HET    EBQ             37
HETSYN     EBQ (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3
HETSYN   2 EBQ ~{S})-3-oxidanylbutoxy]oxane-3,4,5-triol; reacted 3R,4-
HETSYN   3 EBQ EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE; (3S)-3-hydroxybutyl
HETSYN   4 EBQ  alpha-D-glucoside; (3S)-3-hydroxybutyl D-glucoside; (3
HETSYN   5 EBQ S)-3-hydroxybutyl glucoside
HETNAM     EBQ (3S)-3-hydroxybutyl alpha-D-glucopyranoside
FORMUL      EBQ    C10 H20 O7

RESIDUE   EBR     44
CONECT      CA     3 CB   NH   H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H4
CONECT      CD2    3 CG   CE2  H5
CONECT      CE1    3 CD1  CZ   H6
CONECT      CE2    3 CD2  CZ   H7
CONECT      CZ     3 CE1  CE2  OH
CONECT      NH     2 CA   C4A
CONECT      OH     2 CZ   H8
CONECT      C1     3 C2A  C3   N1
CONECT      C2A    4 C1   H10  H11  H12
CONECT      C3     3 C1   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 NH   C4   H13
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H15  H16
CONECT      C6     3 C5   N1   H17
CONECT      N1     3 C1   C6   H9
CONECT      O1P    1 P
CONECT      O2P    2 P    H18
CONECT      O3     2 C3   H14
CONECT      O3P    2 P    H19
CONECT      O4P    2 C5A  P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CD1
CONECT      H5     1 CD2
CONECT      H6     1 CE1
CONECT      H7     1 CE2
CONECT      H8     1 OH
CONECT      H10    1 C2A
CONECT      H11    1 C2A
CONECT      H12    1 C2A
CONECT      H13    1 C4A
CONECT      H15    1 C5A
CONECT      H16    1 C5A
CONECT      H17    1 C6
xxCONECT      H18    1 O2P
xxCONECT      H19    1 O3P
CONECT      H9     1 N1
CONECT      H14    1 O3
END   
HET    EBR             44
HETNAM     EBR [(4Z)-4-[[(Z)-2-(4-hydroxyphenyl)ethylideneamino]methyl
HETNAM   2 EBR idene]-6-methyl-5-oxidanyl-1H-pyridin-3-yl]methyl dihyd
HETNAM   3 EBR rogen phosphate
FORMUL      EBR    C16 H19 N2 O6 P1

RESIDUE   EBS     50
CONECT      C1     3 C2   C3   S9
CONECT      C2     3 C1   C4   N7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   S26
CONECT      C6     3 C4   C5   H6
CONECT      N7     3 C2   C8   C24
CONECT      C8     3 N7   S9   N20
CONECT      S9     2 C1   C8
CONECT      C10    3 C11  C12  S18
CONECT      C11    3 C10  C13  N16
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  S23
CONECT      C15    3 C13  C14  H15
CONECT      N16    3 C11  C17  C21
CONECT      C17    3 N16  S18  N19
CONECT      S18    2 C10  C17
CONECT      N19    2 C17  N20
CONECT      N20    2 C8   N19
CONECT      C21    4 N16  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      S23    4 C14  O39  O48  O49
CONECT      C24    4 N7   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      S26    4 C5   O45  O46  O47
CONECT      O39    2 S23  H39
CONECT      O45    1 S26
CONECT      O46    1 S26
CONECT      O47    2 S26  H47
CONECT      O48    1 S23
CONECT      O49    1 S23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H39    1 O39
CONECT      H47    1 O47
END   
HET    EBS             50
HETNAM     EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3
HETNAM   2 EBS H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM
FORMUL      EBS    C18 H18 N4 O6 S4

RESIDUE   EBT     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAM  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      OAA    2 CAK HOAA
CONECT      OAB    1 CAM
CONECT      NAF    3 CAJ HNAF HNAA
CONECT      CAJ    4 NAF  CAK  CAL  HAJ
CONECT      CAK    4 OAA  CAJ  CAM  HAK
CONECT      CAL    4 CAJ  CAP  HAL HALA
CONECT      CAM    3 N    OAB  CAK
CONECT      CAP    3 CAL  CAR  CAS
CONECT      CAR    3 CAP  CAT  HAR
CONECT      CAS    3 CAP  CAU  HAS
CONECT      CAT    3 CAR  CAV  HAT
CONECT      CAU    3 CAS  CAV  HAU
CONECT      CAV    3 CAT  CAU  HAV
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT     HOAA    1 OAA
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT     HOXT    1 OXT
END   
HET    EBT             46
HETSYN     EBT Epibestatin
HETNAM     EBT N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucin
HETNAM   2 EBT e
FORMUL      EBT    C16 H24 N2 O4

RESIDUE   EBU    118
CONECT      N1     3 C1   C2   H1
CONECT      N2     3 C4   C3   H2
CONECT      N3     3 C7   C8   H3
CONECT      N4     2 C8   H4
CONECT      O5     1 C1
CONECT      C1     3 N1   O5   C
CONECT      C      4 C1   C39  N    H6
CONECT      C39    4 C    C40  H7   H8
CONECT      C40    3 C39  C45  C41
CONECT      C45    3 C40  C44  H9
CONECT      C44    3 C45  C43  H10
CONECT      C43    3 C44  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C40  C42  H13
CONECT      N      3 C    H14  H15
CONECT      C2     4 N1   C26  C3   H17
CONECT      C26    4 C2   C27  H18  H19
CONECT      C27    3 C26  C34  C28
CONECT      C34    3 C27  C35  C33
CONECT      C35    3 C34  C36  H20
CONECT      C36    3 C35  C37  H21
CONECT      C37    3 C36  C38  H22
CONECT      C38    3 C37  C33  H23
CONECT      C33    3 C34  C38  N9
CONECT      N9     3 C33  C28  C29
CONECT      C28    3 C27  N9   H24
CONECT      C29    4 N9   C30  H25  H26
CONECT      C30    4 C29  C31  H27  H28
CONECT      C31    4 C30  C32  H29  H30
CONECT      C32    4 C31  C13  H31  H32
CONECT      C13    4 C32  C12  N6   C14
CONECT      C12    4 C13  C11  H33  H34
CONECT      C11    4 C12  C10  H35  H36
CONECT      C10    4 C11  N6   H37  H38
CONECT      N6     3 C13  C10  C9
CONECT      C9     3 N6   O3   C4
CONECT      O3     1 C9
CONECT      C4     4 N2   C9   C5   H39
CONECT      C5     4 C4   C6   H40  H41
CONECT      C6     4 C5   C7   H42  H43
CONECT      C7     4 N3   C6   H44  H45
CONECT      C8     3 N3   N4   N5
CONECT      N5     3 C8   H46  H47
CONECT      C3     3 N2   C2   O4
CONECT      O4     1 C3
CONECT      C14    3 C13  O2   N7
CONECT      O2     1 C14
CONECT      N7     3 C14  C15  H48
CONECT      C15    4 N7   C16  C17  H49
CONECT      C16    3 C15  O1   O
CONECT      O1     2 C16  H50
CONECT      O      1 C16
CONECT      C17    4 C15  C18  H51  H52
CONECT      C18    3 C17  C21  C19
CONECT      C21    3 C18  C22  C20
CONECT      C22    3 C21  C23  H53
CONECT      C23    3 C22  C24  H54
CONECT      C24    3 C23  C25  H55
CONECT      C25    3 C24  C20  H56
CONECT      C20    3 C21  C25  N8
CONECT      N8     3 C20  C19  H57
CONECT      C19    3 C18  N8   H58
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H6     1 C
CONECT      H7     1 C39
CONECT      H8     1 C39
CONECT      H9     1 C45
CONECT      H10    1 C44
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C41
CONECT      H14    1 N
CONECT      H15    1 N
CONECT      H17    1 C2
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C38
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C10
CONECT      H38    1 C10
CONECT      H39    1 C4
CONECT      H40    1 C5
CONECT      H41    1 C5
CONECT      H42    1 C6
CONECT      H43    1 C6
CONECT      H44    1 C7
CONECT      H45    1 C7
CONECT      H46    1 N5
CONECT      H47    1 N5
CONECT      H48    1 N7
CONECT      H49    1 C15
CONECT      H50    1 O1
CONECT      H51    1 C17
CONECT      H52    1 C17
CONECT      H53    1 C22
CONECT      H54    1 C23
CONECT      H55    1 C24
CONECT      H56    1 C25
CONECT      H57    1 N8
CONECT      H58    1 C19
END   
HET    EBU            118
HETNAM     EBU pepide inhibtor
FORMUL      EBU    C46 H56 N10 O6

RESIDUE   EBV     61
CONECT      N1     3 C4   C3   H1
CONECT      N3     3 C13  C14  C23
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C    O    N2
CONECT      C13    4 N3   C12  H7   H8
CONECT      C15    3 C22  C14  C16
CONECT      C17    3 C22  C18  N4
CONECT      C20    3 C21  C19  CL
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C15  C17  C21
CONECT      C24    4 C12  C23  C25  H10
CONECT      N      3 C    H11  H12
CONECT      C      4 C10  N    C1   H14
CONECT      O      1 C10
CONECT      C1     4 C    C2   H15  H16
CONECT      C11    4 C12  N2   H17  H18
CONECT      C12    4 C13  C24  C11  H19
CONECT      C14    4 N3   C15  H20  H21
CONECT      C16    3 C15  N4   H22
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C20  C18  H24
CONECT      C2     3 C1   C3   C9
CONECT      C23    4 N3   C24  H25  H26
CONECT      C25    4 C24  N2   H27  H28
CONECT      C3     3 N1   C2   H29
CONECT      C9     3 C4   C8   C2
CONECT      N2     3 C10  C11  C25
CONECT      N4     3 C17  C16  H30
CONECT      CL     1 C20
CONECT      H1     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C3
CONECT      H30    1 N4
END   
HET    EBV             61
HETNAM     EBV (2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)me
HETNAM   2 EBV thyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indo
HETNAM   3 EBV l-3-yl)propan-1-one
FORMUL      EBV    C26 H28 Cl1 N5 O1

RESIDUE   EBW     68
CONECT      C1     3 C2   C5   O1
CONECT      C2     4 C1   C6   H22  H21
CONECT      C5     4 C1   C13  H52  H51
CONECT      C6     4 C2   C7   H62  H61
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N2
CONECT      C11    3 C10  C12  H11
CONECT      N1     4 C17  C20  C21  C22
CONECT      N2     4 C10  C24  C25  C26
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C5   C14 H132 H131
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N1  H203 H202 H201
CONECT      C21    4 N1  H213 H212 H211
CONECT      C22    4 N1   C23 H222 H221
CONECT      C23    3 C22  C29  H23
CONECT      C24    4 N2   C27 H242 H241
CONECT      C25    4 N2  H253 H252 H251
CONECT      C26    4 N2  H263 H262 H261
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27 H282 H281
CONECT      C29    3 C23 H292 H291
CONECT      O1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT      H27    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
END   
HET    EBW             68
HETNAM     EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENT
HETNAM   2 EBW YL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
FORMUL      EBW    C27 H38 N2 O1 2+

RESIDUE   EBX     57
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   N1   H2
CONECT      C6     3 C1   N2   O2
CONECT      C7     4 N2   H4   H5   H6
CONECT      C8     4 N2   H7   H8   H9
CONECT      C11    3 C10  C12  O4
CONECT      C10    3 C11  C9   N4
CONECT      C12    3 C11  C9   O3
CONECT      C13    4 C14  C15  N4   H10
CONECT      C14    3 C13  C19  O5
CONECT      C15    4 C13  C16  H11  H12
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    3 C18  O5   H16
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H17
CONECT      C20    4 C18  C21  C22  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      C22    4 C20  H22  H23  H24
CONECT      C9     3 C10  C12  N3
CONECT      N1     2 C1   C5
CONECT      N2     3 C6   C7   C8
CONECT      N3     3 C3   C9   H25
CONECT      N4     3 C10  C13  H26
CONECT      O1     2 C2   H3
CONECT      O2     1 C6
CONECT      O3     1 C12
CONECT      O4     1 C11
CONECT      O5     2 C14  C17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 N3
CONECT      H26    1 N4
CONECT      H3     1 O1
END   
HET    EBX             57
HETNAM     EBX 4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-yl
HETNAM   2 EBX furan-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N
HETNAM   3 EBX }-dimethyl-3-oxidanyl-pyridine-2-carboxamide
FORMUL      EBX    C22 H26 N4 O5

RESIDUE   EBY     63
CONECT      N1     3 C8   H1   H2
CONECT      N3     3 C13  C22  C12
CONECT      C4     3 C24  N    C3
CONECT      C5     3 C6   N    H5
CONECT      C6     3 C5   C7   C24
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 N1   C7   C9   H8
CONECT      C10    4 C11  C23  N2   H9
CONECT      C13    4 N3   C14  H10  H11
CONECT      C15    3 C14  N4   H12
CONECT      C17    3 C16  C18  H13
CONECT      C20    3 C21  C19  H14
CONECT      C21    3 C20  C14  C16
CONECT      C22    4 N3   C23  H15  H16
CONECT      C24    3 C4   C6   C25
CONECT      N      3 C4   C5   H17
CONECT      C      4 C1   H18  H19  H20
CONECT      O      1 C9
CONECT      C1     3 C    C2   C25
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 N3   C11  H23  H24
CONECT      C14    3 C13  C15  C21
CONECT      C16    3 C17  C21  N4
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C20  C18  CL
CONECT      C2     3 C1   C3   H26
CONECT      C23    4 C10  C22  H27  H28
CONECT      C25    3 C24  C1   H29
CONECT      C3     3 C4   C2   H30
CONECT      C9     3 C8   O    N2
CONECT      N2     3 C10  C9   H31
CONECT      N4     3 C15  C16  H32
CONECT      CL     1 C19
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 N
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C18
CONECT      H26    1 C2
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C3
CONECT      H31    1 N2
CONECT      H32    1 N4
END   
HET    EBY             63
HETNAM     EBY N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-
HETNAM   2 EBY methyl-L-tryptophanamide
FORMUL      EBY    C26 H30 Cl1 N5 O1

RESIDUE   EC0     20
CONECT      C10    3 C11  C9   N18
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  N17
CONECT      C13    3 C12  C8   O19
CONECT      C14    3 C11  C15  H1
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  N17  H3
CONECT      C8     3 C13  C9   CL7
CONECT      C9     3 C10  C8   H4
CONECT      N17    2 C12  C16
CONECT      N18    3 C10  O1   O2
CONECT      O1     1 N18
CONECT      O19    2 C13  H5
CONECT      O2     1 N18
CONECT      CL7    1 C8
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C9
CONECT      H5     1 O19
END   
HET    EC0             20
HETNAM     EC0 7-chloranyl-5-nitro-quinolin-8-ol
FORMUL      EC0    C9 H5 Cl1 N2 O3

RESIDUE   EC2     56
CONECT      O23    2 C21  H23
CONECT      C21    3 O23  O22  C28
CONECT      O22    1 C21
CONECT      C28    4 C21  C29  N27  H28
CONECT      C29    4 C28  C6   S30  H29
CONECT      C6     3 C29  C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      S30    2 C29  C22
CONECT      N27    3 C28  C26  C22
CONECT      C26    3 N27  O26  C25
CONECT      O26    1 C26
CONECT      C22    3 S30  N27  C23
CONECT      C23    3 C22  C18  C24
CONECT      C18    4 C23  C20  C19  H18
CONECT      C20    4 C18  C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT      C24    3 C23  C25  C17
CONECT      C25    3 C26  C24  H25
CONECT      C17    4 C24  C16 H171 H172
CONECT      C16    3 C17  C7   C15
CONECT      C7     3 C16  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C16  C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H23    1 O23
END   
HET    EC2             56
HETNAM     EC2 (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2
HETNAM   2 EC2 -PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-C
HETNAM   3 EC2 ARBOXYLIC ACID
FORMUL      EC2    C28 H23 N1 O3 S1

RESIDUE   EC3     32
CONECT      C1     4 C2   C5   H1   H2
CONECT      C10    3 C11  C9   CL1
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  N17
CONECT      C13    3 C12  C8   O19
CONECT      C14    3 C11  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  N17  H5
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     4 C2   N4   H8   H9
CONECT      C5     3 C1   N4   O6
CONECT      C7     4 C8   N4   H10  H11
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C10  C8   H12
CONECT      N17    2 C12  C16
CONECT      N4     3 C3   C5   C7
CONECT      O19    2 C13  H13
CONECT      O6     1 C5
CONECT      CL1    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 O19
END   
HET    EC3             32
HETNAM     EC3 1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrroli
HETNAM   2 EC3 din-2-one
FORMUL      EC3    C14 H13 Cl1 N2 O2

RESIDUE   EC4     60
CONECT      N1     3 C4   C3   H1
CONECT      N3     3 C13  C14  C23
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   CL
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C    O    N2
CONECT      C13    4 N3   C12  H6   H7
CONECT      C15    3 C22  C14  C16
CONECT      C17    3 C22  C18  N4
CONECT      C20    3 C21  C19  CL1
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C15  C17  C21
CONECT      C24    4 C11  C23  H9   H10
CONECT      N      3 C    H11  H12
CONECT      C      4 C10  N    C1   H14
CONECT      O      1 C10
CONECT      C1     4 C    C2   H15  H16
CONECT      C11    4 C24  C12  N2   H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    4 N3   C15  H20  H21
CONECT      C16    3 C15  N4   H22
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C20  C18  H24
CONECT      C2     3 C1   C3   C9
CONECT      C23    4 N3   C24  H25  H26
CONECT      C3     3 N1   C2   H27
CONECT      C9     3 C4   C8   C2
CONECT      N2     3 C10  C11  H28
CONECT      N4     3 C17  C16  H29
CONECT      CL     1 C6
CONECT      CL1    1 C20
CONECT      H1     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 N
CONECT      H12    1 N
CONECT      H14    1 C
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C3
CONECT      H28    1 N2
CONECT      H29    1 N4
END   
HET    EC4             60
HETNAM     EC4 6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin
HETNAM   2 EC4 -4-yl}-L-tryptophanamide
FORMUL      EC4    C25 H27 Cl2 N5 O1

RESIDUE   EC5     59
CONECT      O26    1 C26
CONECT      C26    3 O26  N27  C25
CONECT      N27    3 C26  C28  C22
CONECT      C28    4 N27  C29  C21  H28
CONECT      C29    4 C28  C6  H291 H292
CONECT      C6     3 C29  C5   C1
CONECT      C5     3 C6   C4   HA
CONECT      C4     3 C5   C3   HC
CONECT      C3     3 C4   C2   HD
CONECT      C2     3 C3   C1   HE
CONECT      C1     3 C6   C2   HB
CONECT      C21    3 C28  O23  O22
CONECT      O23    2 C21  H23
CONECT      O22    1 C21
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  C17
CONECT      C23    3 C24  C18  C22
CONECT      C18    4 C23  C20  C19  H18
CONECT      C20    4 C18  C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT      C22    3 N27  C23  S30
CONECT      S30    2 C22  O56
CONECT      O56    2 S30  H56
CONECT      C17    4 C24  C16 H171 H172
CONECT      C16    3 C17  C7   C15
CONECT      C7     3 C16  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C16  C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HA     1 C5
CONECT      HB     1 C1
CONECT      HC     1 C4
CONECT      HD     1 C3
CONECT      HE     1 C2
CONECT      H23    1 O23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H56    1 O56
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H28    1 C28
END   
HET    EC5             59
HETNAM     EC5 (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN
HETNAM   2 EC5 -1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC A
HETNAM   3 EC5 CID
FORMUL      EC5    C28 H25 N1 O4 S1

RESIDUE   EC6     91
CONECT      C27    4 C1   C28  H10  H11
CONECT      C1     3 C27  O1   N1
CONECT      O1     1 C1
CONECT      C28    4 C27  C29  H12  H13
CONECT      C29    4 C28  C30  H14  H15
CONECT      C30    4 C29  C31  H16  H17
CONECT      C31    4 C30  H18  H19  H20
CONECT      N1     3 C1   C2   H9
CONECT      C2     4 N1   C5   C3   H1
CONECT      C5     3 C2   O3   N2
CONECT      O3     1 C5
CONECT      C3     4 C2   C26  C4   H2
CONECT      C26    4 C3   H3   H4   H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C10    3 C6   O2   N3
CONECT      C9     3 C8   O7   N5
CONECT      C8     4 C9   C7   H25  H26
CONECT      N2     3 C5   C6   H21
CONECT      O7     1 C9
CONECT      N5     3 C9   C24  C25
CONECT      C24    4 N5   H30  H31  H32
CONECT      C25    4 N5   H27  H28  H29
CONECT      C6     4 C10  N2   C7   H22
CONECT      C7     4 C8   C6   H23  H24
CONECT      O2     1 C10
CONECT      N3     3 C10  C11  H33
CONECT      C11    4 N3   C12  C16  H34
CONECT      C12    4 C11  C13  H35  H36
CONECT      C13    4 C12  C15  C14  H37
CONECT      C15    4 C13  H38  H39  H40
CONECT      C14    4 C13  H41  H42  H43
CONECT      C16    4 C11  O6   C17  H44
CONECT      O6     2 C16  H45
CONECT      C17    4 C16  C23  C18  H46
CONECT      C23    4 C17  H47  H48  H49
CONECT      C18    4 C17  C44  H50  H51
CONECT      C44    4 C18  H52  H53  H54
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H9     1 N1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H21    1 N2
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H22    1 C6
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H33    1 N3
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C13
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C14
CONECT      H44    1 C16
CONECT      H45    1 O6
CONECT      H46    1 C17
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H49    1 C23
CONECT      H50    1 C18
CONECT      H51    1 C18
CONECT      H52    1 C44
CONECT      H53    1 C44
CONECT      H54    1 C44
END   
HET    EC6             91
HETSYN     EC6 Double bound form of enone carmaphycin analogue 6; (S)-
HETSYN   2 EC6 N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hex
HETSYN   3 EC6 anamido-3-methylbutanamido)-N5,N5-dimethylpentanediamid
HETSYN   4 EC6 e
HETNAM     EC6 N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimet
HETNAM   2 EC6 hyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
FORMUL      EC6    C28 H54 N4 O5

RESIDUE   EC7     57
CONECT      C4     4 N1   H1   H2   C6
CONECT      N1     3 C4   C8   C3
CONECT      C8     4 N1   C9   H4   H5
CONECT      N2     3 C14  C15  C16
CONECT      C9     4 C8   C10  C11  C12
CONECT      C10    4 C9   H7   H8   H9
CONECT      C11    4 C9   H10  H11  H12
CONECT      C12    4 C9   C13  C17  H13
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    4 N2   C13  H16  H17
CONECT      C15    4 N2   H18  H19  H20
CONECT      O      1 C3
CONECT      C3     3 N1   O    C1
CONECT      C17    4 C12  C16  H22  H3
CONECT      C16    4 N2   C17  H24  H25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H22    1 C17
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      C6     4 C4   C7   C2   H6
CONECT      C7     4 C6   C2   H21  H23
CONECT      C1     4 C3   N3   H26  C18
CONECT      N3     3 C1   C5   H28
CONECT      C5     4 N3   H29  H30  H31
CONECT      C2     4 C6   C7   H32  H33
CONECT      H3     1 C17
CONECT      H6     1 C6
CONECT      H21    1 C7
CONECT      H23    1 C7
CONECT      H26    1 C1
CONECT      H28    1 N3
CONECT      H29    1 C5
CONECT      H30    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      C18    4 C1   H27  H34  H35
CONECT      H27    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C18
END   
HET    EC7             57
HETNAM     EC7 (S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-
HETNAM   2 EC7 methylpiperidin-4-yl)propyl]alaninamide
FORMUL      EC7    C18 H35 N3 O1

RESIDUE   EC8     36
CONECT      C2     3 C3   C1   F1
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C8   N1
CONECT      C10    3 C11  C15  H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C13  O4
CONECT      C15    3 C10  C14  H4
CONECT      C13    3 C12  C14  C9
CONECT      C14    3 C15  C13  H5
CONECT      C1     3 C2   C8   H6
CONECT      C6     3 C7   N1   O1
CONECT      C16    4 C3   F2   F3   F4
CONECT      C7     3 C6   N2   O2
CONECT      C8     3 C5   C1   N2
CONECT      C9     3 C13  N3   O3
CONECT      F1     1 C2
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      F4     1 C16
CONECT      N1     3 C5   C6   H7
CONECT      N2     3 C7   C8   N3
CONECT      N3     3 C9   N2   H8
CONECT      O1     1 C6
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     2 C12  H9
CONECT      H1     1 C4
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C1
CONECT      H7     1 N1
CONECT      H8     1 N3
CONECT      H9     1 O4
END   
HET    EC8             36
HETNAM     EC8 N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroqu
HETNAM   2 EC8 inoxalin-1(2H)-yl)-2-hydroxybenzamide
FORMUL      EC8    C16 H9 F4 N3 O4

RESIDUE   EC9     36
CONECT      C1     3 C2   C6   H1
CONECT      C14    3 C15  N13  N22
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  N22  H5
CONECT      C19    3 C21  N12  O20
CONECT      C2     3 C1   C3   H6
CONECT      C21    4 C19  H7   H8   H9
CONECT      C3     3 C2   C4   H10
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   N10  N12
CONECT      N10    2 C5   C9
CONECT      N12    3 C19  C9   H12
CONECT      N13    3 C14  C7   H13
CONECT      N22    2 C14  C18
CONECT      O11    2 C4   H14
CONECT      O20    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C2
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C3
CONECT      H11    1 C8
CONECT      H12    1 N12
CONECT      H13    1 N13
CONECT      H14    1 O11
END   
HET    EC9             36
HETNAM     EC9 N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethana
HETNAM   2 EC9 mide
FORMUL      EC9    C16 H14 N4 O2

RESIDUE   ECA     69
CONECT      O20    2 C17  H20
CONECT      C17    3 O20  C18  C16
CONECT      C18    3 C17  O19  C13
CONECT      O19    2 C18  H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C11
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C2  H9C1 H9C2
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   C5
CONECT      C8     4 C4   N21 H8C1 H8C2
CONECT      N21    3 C8   C22  H21
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O31  C29
CONECT      O31    2 C28  H31
CONECT      C29    3 C24  C28  O30
CONECT      O30    2 C29  H30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N32 H7C1 H7C2
CONECT      N32    3 C7   C33  H32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  O42  C40
CONECT      O42    2 C39  H42
CONECT      C40    3 C35  C39  O41
CONECT      O41    2 C40  H41
CONECT      H20    1 O20
CONECT      H19    1 O19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H10    1 N10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H21    1 N21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H30    1 O30
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H32    1 N32
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H42    1 O42
CONECT      H41    1 O41
END   
HET    ECA             69
HETNAM     ECA N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-D
HETNAM   2 ECA IHYDROXYBENZAMIDE)
FORMUL      ECA    C30 H27 N3 O9

RESIDUE   ECB     65
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    4 CAA  CAU  H4   H5
CONECT      CAU    4 CAM  CAV  H6   H7
CONECT      CAV    4 CAU  CAQ  H8   H9
CONECT      CAQ    4 CAV  CAK  H10  H11
CONECT      CAK    3 CAQ  CAI  H12
CONECT      CAI    3 CAK  CAO  H13
CONECT      CAO    4 CAI  CAG  H14  H15
CONECT      CAG    3 CAO  CAE  H16
CONECT      CAE    3 CAG  CAN  H17
CONECT      CAN    4 CAE  CAF  H18  H19
CONECT      CAF    3 CAN  CAH  H20
CONECT      CAH    3 CAF  CAP  H21
CONECT      CAP    4 CAH  CAJ  H22  H23
CONECT      CAJ    3 CAP  CAL  H24
CONECT      CAL    3 CAJ  CAR  H25
CONECT      CAR    4 CAL  CAW  H26  H27
CONECT      CAW    4 CAR  CAX  H28  H29
CONECT      CAX    4 CAW  CAZ  H30  H31
CONECT      CAZ    3 CAX  OAB  OAY
CONECT      OAB    1 CAZ
CONECT      OAY    2 CAZ  CBA
CONECT      CBA    4 OAY  CAT  CAS  H32
CONECT      CAT    4 CBA  OAD  H33  H34
CONECT      OAD    2 CAT  H35
CONECT      CAS    4 CBA  OAC  H36  H37
CONECT      OAC    2 CAS  H38
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAK
CONECT      H13    1 CAI
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAG
CONECT      H17    1 CAE
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAF
CONECT      H21    1 CAH
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAJ
CONECT      H25    1 CAL
CONECT      H26    1 CAR
CONECT      H27    1 CAR
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAX
CONECT      H31    1 CAX
CONECT      H32    1 CBA
CONECT      H33    1 CAT
CONECT      H34    1 CAT
CONECT      H35    1 OAD
CONECT      H36    1 CAS
CONECT      H37    1 CAS
CONECT      H38    1 OAC
END   
HET    ECB             65
HETSYN     ECB 2-arachidonoylglycerol
HETNAM     ECB 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,1
HETNAM   2 ECB 4-tetraenoate
FORMUL      ECB    C23 H38 O4

RESIDUE   ECC     21
CONECT      C      4 O    CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HNE2 HNEA
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNE2    1 NE2
CONECT     HNEA    1 NE2
END   
HET    ECC             21
HETNAM     ECC (4S)-4-amino-5-hydroxypentanamide
FORMUL      ECC    C5 H12 N2 O2

RESIDUE   ECD     23
CONECT      O01    2 C02 HO01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C06  H04 H04A
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    4 C06  C08  N12  H07
CONECT      C08    4 C07  N09  H08 H08A
CONECT      N09    3 C08  C10 HN09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 HN11 HN1A
CONECT      N12    3 C07  C10 HN12
CONECT     HO01    1 O01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     H08A    1 C08
CONECT     HN09    1 N09
CONECT     HN12    1 N12
END   
HET    ECD             23
HETNAM     ECD (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium
FORMUL      ECD    C6 H12 N3 O2 1+

RESIDUE   ECE     18
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   O7   H5   H6
CONECT      C2     4 C3   C1   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      O7     2 C6   C1
CONECT      C1     3 C2   O7   O
CONECT      O      1 C1
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
END   
HET    ECE             18
HETSYN     ECE Oxepan-2-one; Epsilon-Caprolactone
HETNAM     ECE Caprolactone
FORMUL      ECE    C6 H10 O2

RESIDUE   ECF     27
CONECT      C1     3 C2   C6   H1
CONECT      C15    3 C16  N14  H2
CONECT      C16    3 C15  N17  H3
CONECT      C18    3 N14  N17  H4
CONECT      C2     3 C1   C3   F13
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   N10  N12
CONECT      F13    1 C2
CONECT      N10    2 C5   C9
CONECT      N12    3 C9   H7   H8
CONECT      N14    3 C15  C18  C7
CONECT      N17    2 C16  C18
CONECT      O11    2 C4   H9
CONECT      H1     1 C1
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 N12
CONECT      H8     1 N12
CONECT      H9     1 O11
END   
HET    ECF             27
HETNAM     ECF 2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
FORMUL      ECF    C12 H9 F1 N4 O1

RESIDUE   ECG     31
CONECT      C21    4 C24  C18 H211 H212
CONECT      C24    4 C21  C26  N12  H24
CONECT      C26    4 C24  C29 H261 H262
CONECT      C29    4 C26  O1   C8   H29
CONECT      O1     2 C29  HO1
CONECT      C18    4 C21  C10 H181 H182
CONECT      C10    4 C18  N12  C8   H10
CONECT      N12    3 C24  C10  C14
CONECT      C8     4 C29  C10  C6   H8
CONECT      C6     3 C8   O5   O7
CONECT      O5     2 C6   C1
CONECT      C1     4 O5   H11  H12  H13
CONECT      O7     1 C6
CONECT      C14    4 N12 H141 H142 H143
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    ECG             31
HETSYN     ECG ECGONINE METHYL ESTER
HETNAM     ECG 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXY
HETNAM   2 ECG LIC ACID METHYL ESTER
FORMUL      ECG    C10 H17 N1 O3

RESIDUE   ECH     95
CONECT      C1     4 C2   C6   C31  C32
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C35
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C38
CONECT      C27    3 C26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C25  C29  C39  C40
CONECT      C31    4 C1   H31 H31A H31B
CONECT      C32    4 C1   H32 H32A H32B
CONECT      C33    4 C5   H33 H33A H33B
CONECT      C34    4 C9   H34 H34A H34B
CONECT      C35    4 C13  H35 H35A H35B
CONECT      C36    4 C18  H36 H36A H36B
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C26  H38 H38A H38B
CONECT      C39    4 C30  H39 H39A H39B
CONECT      C40    4 C30  H40 H40A H40B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    ECH             95
HETSYN     ECH echinenone
HETNAM     ECH beta,beta-caroten-4-one
FORMUL      ECH    C40 H54 O1

RESIDUE   ECI     72
CONECT      C10    4 C08  C38  O11 H101
CONECT      C15    4 C14  C30  O16 H151
CONECT      C17    4 C28  N18  O16 H171
CONECT      C21    3 C22  N18  N27
CONECT      C22    3 C21  C23  N20
CONECT      C26    3 N25  N27 H261
CONECT      C28    4 C17  C30  O29 H281
CONECT      C02    3 C03  N46  O01
CONECT      C03    3 C02  C42  N04
CONECT      C05    3 N04  N06 H051
CONECT      C07    4 C08  N06  O41 H071
CONECT      C08    4 C10  C07  O09 H081
CONECT      C14    4 C15  O13 H142 H141
CONECT      C19    3 N18  N20 H191
CONECT      C23    3 C22  N24  N25
CONECT      C30    4 C15  C28  O31 H301
CONECT      C38    4 C10  C39  O41 H381
CONECT      C39    4 C38  O40 H392 H391
CONECT      C42    3 C03  N06  N43
CONECT      C44    3 N43  N45  N46
CONECT      N04    2 C03  C05
CONECT      N06    3 C05  C07  C42
CONECT      N18    3 C17  C21  C19
CONECT      N20    2 C22  C19
CONECT      N24    3 C23 H242 H241
CONECT      N25    2 C26  C23
CONECT      N27    2 C21  C26
CONECT      N43    2 C42  C44
CONECT      N45    3 C44 H451 H452
CONECT      N46    3 C02  C44 H461
CONECT      O01    1 C02
CONECT      O09    2 C08 H091
CONECT      O11    2 C10  P12
CONECT      O13    2 C14  P12
CONECT      O16    2 C15  C17
CONECT      O29    2 C28 H291
CONECT      O31    2 C30  P32
CONECT      O34    1 P32
CONECT      O35    2 P32  H1
CONECT      O37    1 P12
CONECT      O40    2 C39 H401
CONECT      O41    2 C07  C38
CONECT      P12    4 O11  O13  O37  S36
CONECT      P32    4 O31  O34  O35  S33
CONECT      S33    2 P32  H2
CONECT      S36    2 P12  H3
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H051    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H191    1 C19
CONECT     H301    1 C30
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H242    1 N24
CONECT     H241    1 N24
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT     H461    1 N46
CONECT     H091    1 O09
CONECT     H291    1 O29
xxCONECT      H1     1 O35
CONECT     H401    1 O40
CONECT      H2     1 S33
CONECT      H3     1 S36
END   
HET    ECI             72
HETNAM     ECI [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(
HETNAM   2 ECI 2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~
HETNAM   3 ECI {H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-y
HETNAM   4 ECI l]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-
HETNAM   5 ECI 3-yl]oxy-sulfanyl-phosphinic acid
FORMUL      ECI    C20 H26 N10 O12 P2 S2

RESIDUE   ECJ     48
CONECT      C10    4 C11  O09  H1   H2
CONECT      C11    3 C10  C13  O12
CONECT      C13    3 C11  C15  O14
CONECT      C15    3 C13  C17  O16
CONECT      C17    4 C15  N18  O12  H6
CONECT      C19    3 N18  N20  H7
CONECT      C21    3 C22  C28  N20
CONECT      C22    3 C21  N23  N24
CONECT      C25    3 N24  N27  H8
CONECT      C28    3 C21  N18  N27
CONECT      N18    3 C17  C19  C28
CONECT      N20    2 C19  C21
CONECT      N23    3 C22  H9   H10
CONECT      N24    2 C22  C25
CONECT      N27    2 C25  C28
CONECT      O02    2 P01  H11
CONECT      O03    1 P01
CONECT      O04    2 P01  H12
CONECT      O05    2 P01  P06
CONECT      O07    1 P06
CONECT      O08    2 P06  H13
CONECT      O09    2 C10  P06
CONECT      O12    2 C11  C17
CONECT      O14    2 C13  P29
CONECT      O16    1 C15
CONECT      O30    2 P29  H15
CONECT      O31    1 P29
CONECT      O32    2 P29  P33
CONECT      O34    2 P33  H16
CONECT      O35    2 P33  H17
CONECT      O36    1 P33
CONECT      P01    4 O02  O03  O04  O05
CONECT      P06    4 O05  O07  O08  O09
CONECT      P29    4 O14  O30  O31  O32
CONECT      P33    4 O32  O34  O35  O36
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C25
CONECT      H9     1 N23
CONECT      H10    1 N23
xxCONECT      H11    1 O02
xxCONECT      H12    1 O04
xxCONECT      H13    1 O08
xxCONECT      H15    1 O30
xxCONECT      H16    1 O34
xxCONECT      H17    1 O35
END   
HET    ECJ             48
HETNAM     ECJ (5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phospho
HETNAM   2 ECJ nooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-y
HETNAM   3 ECJ l trihydrogen diphosphate
FORMUL      ECJ    C10 H13 N5 O16 P4

RESIDUE   ECK     90
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     4 C8   C10  H5   H6
CONECT      O1     2 C22  H7
CONECT      C1     4 C3   C2   C    H8
CONECT      C5     4 C6   C4   H9   H10
CONECT      C6     4 C7   C5   C13  H11
CONECT      C4     4 C5   C3   H12  H13
CONECT      C3     4 C1   C4   H14  H15
CONECT      C2     4 C1   H16  H17  H18
CONECT      C      4 C1   H19  H20  H21
CONECT      O      2 C10  H22
CONECT      C10    4 C9   O    C11  C12
CONECT      C11    4 C10  H23  H24  H25
CONECT      C12    4 C10  H26  H27  H28
CONECT      C13    4 C6   C14  C30  H29
CONECT      C14    4 C13  C15  H30  H31
CONECT      C15    4 C14  C16  H32  H33
CONECT      C16    4 C15  C17  C30  H34
CONECT      C17    4 C16  C18  C27  H35
CONECT      C18    4 C17  C19  H36  H37
CONECT      C19    3 C18  C20  H38
CONECT      C20    3 C19  C21  C25
CONECT      C21    4 C20  C22  H39  H40
CONECT      C22    4 O1   C21  C23  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C20  C24  C26  C27
CONECT      C26    4 C25  H46  H47  H48
CONECT      C27    4 C17  C25  C28  H49
CONECT      C28    4 C27  C29  H50  H51
CONECT      C29    4 C28  C30  H52  H53
CONECT      C30    4 C13  C16  C29  C31
CONECT      C31    4 C30  H54  H55  H56
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 O1
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 O
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C13
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C26
CONECT      H49    1 C27
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H54    1 C31
CONECT      H55    1 C31
CONECT      H56    1 C31
END   
HET    ECK             90
HETNAM     ECK (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~
HETNAM   2 ECK {R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimet
HETNAM   3 ECK hyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyc
HETNAM   4 ECK lopenta[a]phenanthren-3-ol
FORMUL      ECK    C32 H56 O2

RESIDUE   ECL     39
CONECT      C1     3 C2   C8   C10
CONECT      N1     3 C3   C7   C19
CONECT      C2     3 C1   C13  H2
CONECT      CL2    1 C11
CONECT      C3     3 N1   N19  H3
CONECT      CL4    1 C14
CONECT      C5     3 C14  C21  H5
CONECT      C6     3 C7   N19  H6
CONECT      C7     3 N1   C6   H7
CONECT      C8     4 C1   O20  H8   H8A
CONECT      CL8    1 C16
CONECT      C9     3 C10  C11  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 CL2  C9   C13
CONECT      C13    3 C2   C11  H13
CONECT      C14    3 CL4  C5   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 CL8  C15  C17
CONECT      C17    3 C16  C20  C21
CONECT      C19    4 N1   C20  H19 H19A
CONECT      N19    2 C3   C6
CONECT      C20    4 C17  C19  O20  H20
CONECT      O20    2 C8   C20
CONECT      C21    3 C5   C17  H21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    ECL             39
HETSYN     ECL R-Econazole
HETNAM     ECL 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e
HETNAM   2 ECL thyl]-1H-imidazole
FORMUL      ECL    C18 H15 Cl3 N2 O1

RESIDUE   ECM     89
CONECT      C10    4 C11  O09  H1   H2
CONECT      C13    3 C12  C14  C36
CONECT      C15    3 C14  N16  O33
CONECT      C17    3 C22  C18  N16
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C17  C21  N23
CONECT      C24    4 N23  H4   H5   H6
CONECT      C26    3 C21  C25  C27
CONECT      C01    4 C02  H7   H8   H9
CONECT      C02    3 C01  C03  C50
CONECT      C03    3 C02  C05 CL04
CONECT      C05    3 C03  C06  C07
CONECT      C06    4 C05  H10  H11  H12
CONECT      C07    3 C05  C08  H13
CONECT      C08    3 C07  C50  O09
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C13  C11  H16  H17
CONECT      C14    3 C13  C15  N34
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C25    3 C26  N23  H20
CONECT      C27    3 C26  O28  O29
CONECT      C30    4 C31  N16  H21  H22
CONECT      C31    4 C30  C32  H23  H24
CONECT      C32    4 C31  N34  H25  H26
CONECT      C35    3 C36  C41  N34
CONECT      C36    3 C13  C35  C37
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  C39  H28
CONECT      C39    3 C38  C41 CL40
CONECT      C41    3 C35  C39  C42
CONECT      C42    3 C41  C43  C48
CONECT      C43    3 C42  C44  N45
CONECT      C44    4 C43  H29  H30  H31
CONECT      C46    4 N45  H32  H33  H34
CONECT      C48    3 C42  C49  N47
CONECT      C49    4 C48  H35  H36  H37
CONECT      C50    3 C02  C08  H38
CONECT      N16    3 C15  C17  C30
CONECT      N23    3 C22  C24  C25
CONECT      N34    3 C14  C32  C35
CONECT      N45    3 C43  C46  N47
CONECT      N47    2 C48  N45
CONECT      O09    2 C10  C08
CONECT      O28    2 C27  H39
CONECT      O29    1 C27
CONECT      O33    1 C15
CONECT     CL04    1 C03
CONECT     CL40    1 C39
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C06
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C37
CONECT      H28    1 C38
CONECT      H29    1 C44
CONECT      H30    1 C44
CONECT      H31    1 C44
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C46
CONECT      H35    1 C49
CONECT      H36    1 C49
CONECT      H37    1 C49
CONECT      H38    1 C50
CONECT      H39    1 O28
END   
HET    ECM             89
HETNAM     ECM 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]
HETNAM   2 ECM -1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-
HETNAM   3 ECM 1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-ind
HETNAM   4 ECM ole-3-carboxylic acid
FORMUL      ECM    C39 H39 Cl2 N5 O4

RESIDUE   ECN     39
CONECT      C1     3 C2   C10  C8
CONECT      C2     3 C1   C13  H2
CONECT      CL4    1 C14
CONECT      C6     3 C7   N19  H6
CONECT      C7     3 C6   N1   H7
CONECT      C9     3 C10  C11  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C9   CL2  C13
CONECT      CL2    1 C11
CONECT      C14    3 CL4  C15  C5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  CL8
CONECT      C17    3 C16  C21  H17
CONECT      CL8    1 C16
CONECT      N19    2 C6   C3
CONECT      C19    4 C20  N1  H191 H192
CONECT      C20    4 C19  O20  C5   H20
CONECT      O20    2 C20  C8
CONECT      C5     3 C14  C20  C21
CONECT      N1     3 C7   C19  C3
CONECT      C3     3 N19  N1   H3
CONECT      C8     4 C1   O20 H8C1 H8C2
CONECT      C13    3 C2   C11  H13
CONECT      C21    3 C17  C5   H21
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
END   
HET    ECN             39
HETSYN     ECN S-Econazole
HETNAM     ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)E
HETNAM   2 ECN THYL]-1H-IMIDAZOLE
FORMUL      ECN    C18 H15 Cl3 N2 O1

RESIDUE   ECO     51
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   N19
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 H17O
CONECT      C18    4 C13 H181 H182 H183
CONECT      N19    2 C6   O19
CONECT      O19    2 N19  C19
CONECT      C19    4 O19  C20 H191 H192
CONECT      C20    3 C19  O20  O21
CONECT      O20    2 C20  H20
CONECT      O21    1 C20
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H17O    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
END   
HET    ECO             51
HETNAM     ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME
FORMUL      ECO    C20 H25 N1 O5

RESIDUE   ECP     65
CONECT      OAZ    2 PAW  H1
CONECT      PAW    4 OAZ  OBA  OBC  OAV
CONECT      OBA    2 PAW  H2
CONECT      OBC    1 PAW
CONECT      OAV    2 PAW  PAU
CONECT      PAU    4 OAV  OAY  OBB  OAT
CONECT      OAY    2 PAU  H3
CONECT      OBB    1 PAU
CONECT      OAT    2 PAU  CAS
CONECT      CAS    4 OAT  CAQ  H4   H5
CONECT      CAQ    3 CAS  CAK  H6
CONECT      CAK    3 CAQ  CAR  CAL
CONECT      CAR    4 CAK  H9   H10  H11
CONECT      CAL    4 CAK  CAM  H12  H13
CONECT      CAM    4 CAL  CAJ  H14  H15
CONECT      CAJ    4 CAM  CAE  CAI  H16
CONECT      CAE    4 CAJ  CAN  CAF  CAD
CONECT      CAN    4 CAE  H17  H18  H19
CONECT      CAF    4 CAE  CAA  H20  H21
CONECT      CAA    4 CAF  CAB  H22  H23
CONECT      CAB    4 CAA  CAC  H24  H25
CONECT      CAC    4 CAB  CAO  CAP  CAD
CONECT      CAO    4 CAC  H26  H27  H28
CONECT      CAP    4 CAC  H29  H30  H31
CONECT      CAD    4 CAE  CAC  CAG  H32
CONECT      CAG    4 CAD  CAH  H33  H34
CONECT      CAH    4 CAG  CAI  H35  H36
CONECT      CAI    3 CAJ  CAH  CAX
CONECT      CAX    3 CAI  H38  H39
xxCONECT      H1     1 OAZ
xxCONECT      H2     1 OBA
xxCONECT      H3     1 OAY
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAQ
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAJ
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAF
CONECT      H21    1 CAF
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 CAO
CONECT      H29    1 CAP
CONECT      H30    1 CAP
CONECT      H31    1 CAP
CONECT      H32    1 CAD
CONECT      H33    1 CAG
CONECT      H34    1 CAG
CONECT      H35    1 CAH
CONECT      H36    1 CAH
CONECT      H38    1 CAX
CONECT      H39    1 CAX
END   
HET    ECP             65
HETNAM     ECP (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methyl
HETNAM   2 ECP idenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydroge
HETNAM   3 ECP n diphosphate
FORMUL      ECP    C20 H36 O7 P2

RESIDUE   ECQ     28
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  CG   NAH
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CD1    4 CG   CAE HD11 HD12
CONECT      CAE    4 CD1  NAH HAE1 HAE2
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      4 CA   O    CMK  H
CONECT      O      2 C    HO
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      H      1 C
CONECT      HO     1 O
END   
HET    ECQ             28
HETNAM     ECQ (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE
FORMUL      ECQ    C8 H16 N2 O2

RESIDUE   ECR     27
CONECT      C1     3 C2   C6   F13
CONECT      C15    3 C16  N14  H1
CONECT      C16    3 C15  N17  H2
CONECT      C18    3 N14  N17  H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   N10  N12
CONECT      F13    1 C1
CONECT      N10    2 C5   C9
CONECT      N12    3 C9   H7   H8
CONECT      N14    3 C15  C18  C7
CONECT      N17    2 C16  C18
CONECT      O11    2 C4   H9
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C8
CONECT      H7     1 N12
CONECT      H8     1 N12
CONECT      H9     1 O11
END   
HET    ECR             27
HETNAM     ECR 2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
FORMUL      ECR    C12 H9 F1 N4 O1

RESIDUE   ECS     45
CONECT      C1     3 C10  C2   H1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      O17    2 C17  HA
CONECT      O3     2 C3   H3
CONECT      O2     2 C2   H2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 O17
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    ECS             45
HETNAM     ECS 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE
FORMUL      ECS    C18 H24 O3

RESIDUE   ECT     97
CONECT      C1     4 C2   O27 H11A H12A
CONECT      C2     4 C1   C3   N22  H2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     3 C4   O7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   H11  H12  H13
CONECT      C14    3 C9   O15  C19
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C3   C14  C20
CONECT      C20    4 C19  C21  S    H20
CONECT      C21    4 C20  N22  C44  H21
CONECT      N22    3 C2   C21  C40
CONECT      S      2 C20  C23
CONECT      C23    4 S    C24 H231 H232
CONECT      C24    4 C23  C25  C28  N39
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C1   C25
CONECT      C28    3 C24  C29  C36
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  C33
CONECT      O31    2 C30  C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      C33    3 C30  O34  C35
CONECT      O34    2 C33  H34
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C28  C35  C37
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C24  C38  H39
CONECT      C40    4 N22  O40  C41  H40
CONECT      O40    2 C40  H42
CONECT      C41    4 C40  N42  C54  H41
CONECT      N42    3 C41  C43  C44
CONECT      C43    4 N42 H431 H432 H433
CONECT      C44    4 C21  N42  C45  H44
CONECT      C45    3 C44  C46  C53
CONECT      C46    3 C45  O47  C47
CONECT      O47    2 C46  H47
CONECT      C47    3 C46  O48  C50
CONECT      O48    2 C47  C49
CONECT      C49    4 O48 H491 H492 H493
CONECT      C50    3 C47  C51  C52
CONECT      C51    4 C50 H511 H512 H513
CONECT      C52    3 C50  C53  H52
CONECT      C53    3 C45  C52  C54
CONECT      C54    4 C41  C53 H541 H542
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 O34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H42    1 O40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H44    1 C44
CONECT      H47    1 O47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H52    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
END   
HET    ECT             97
HETNAM     ECT ECTEINASCIDIN 743
FORMUL      ECT    C39 H43 N3 O11 S1

RESIDUE   ECU     27
CONECT      C1     3 C2   C6   H1
CONECT      C15    3 C16  N14  H2
CONECT      C16    3 C15  N17  H3
CONECT      C18    3 N14  N17  H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   BR1
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   N10  N12
CONECT      N10    2 C5   C9
CONECT      N12    3 C9   H7   H8
CONECT      N14    3 C15  C18  C7
CONECT      N17    2 C16  C18
CONECT      O11    2 C4   H9
CONECT      BR1    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C2
CONECT      H6     1 C8
CONECT      H7     1 N12
CONECT      H8     1 N12
CONECT      H9     1 O11
END   
HET    ECU             27
HETNAM     ECU 2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
FORMUL      ECU    C12 H9 Br1 N4 O1

RESIDUE   ECV     47
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 O4   N2   C5
CONECT      O4     1 C3
CONECT      C7     4 C6   O8   H4   H5
CONECT      C9     3 C10  C15  O8
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C13  F12
CONECT      C13    3 C11  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C9   C14  N16
CONECT      C19    3 C20  C17  C29
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  O23  C28
CONECT      C24    4 O23  C25  H11  H12
CONECT      N2     3 C1   C3   H13
CONECT      C5     4 C3   C6   H14  H15
CONECT      C6     4 C7   C5   N16  H16
CONECT      O8     2 C7   C9
CONECT      F12    1 C11
CONECT      N16    3 C15  C6   C17
CONECT      C17    3 C19  N16  O18
CONECT      O18    1 C17
CONECT      O23    2 C22  C24
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H17
CONECT      C28    3 C22  N27  C29
CONECT      C29    3 C19  C28  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 N2
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 N27
CONECT      H18    1 C29
END   
HET    ECV             47
HETNAM     ECV 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-be
HETNAM   2 ECV nzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl
HETNAM   3 ECV ]-~{N}-methyl-ethanamide
FORMUL      ECV    C20 H18 F1 N3 O5

RESIDUE   ECW     46
CONECT      CAB    3 CAC  NAF  OAA
CONECT      CAC    3 CAB  CAD  BR
CONECT      CAD    3 CAC  CAE  H1
CONECT      CAE    3 CAD  CAJ  OAA
CONECT      CAJ    3 CAE  OAK  OAL
CONECT      CAM    4 CAN  OAL  H2   H3
CONECT      CAN    3 CAM  NAP  OAO
CONECT      CAQ    4 CAR  NAP  H4   H5
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  H6
CONECT      CAT    3 CAS  CAU  H7
CONECT      CAU    3 CAT  CAV  H8
CONECT      CAV    3 CAU  CAW  H9
CONECT      CAW    3 CAR  CAV  H10
CONECT      CAX    4 CAY  CAZ  CBA  NAP
CONECT      CAY    4 CAX  H11  H12  H13
CONECT      CAZ    4 CAX  H14  H15  H16
CONECT      CBA    4 CAX  H17  H18  H19
CONECT      NAF    3 CAB  OAG  OAH
CONECT      NAP    3 CAN  CAQ  CAX
CONECT      OAA    2 CAB  CAE
CONECT      OAG    1 NAF
CONECT      OAH    1 NAF
CONECT      OAK    1 CAJ
CONECT      OAL    2 CAJ  CAM
CONECT      OAO    1 CAN
CONECT      BR     1 CAC
CONECT      H1     1 CAD
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAU
CONECT      H9     1 CAV
CONECT      H10    1 CAW
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 CAY
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 CBA
CONECT      H18    1 CBA
CONECT      H19    1 CBA
END   
HET    ECW             46
HETNAM     ECW [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-eth
HETNAM   2 ECW yl] 4-bromanyl-5-nitro-furan-2-carboxylate
FORMUL      ECW    C18 H19 Br1 N2 O6

RESIDUE   ECX     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SC   HB2  HB3
CONECT      SC     2 CB   CD
CONECT      CD     4 SC   CE   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HXT    1 OXT
END   
HET    ECX             20
HETNAM     ECX S-ethyl-L-cysteine
FORMUL      ECX    C5 H11 N1 O2 S1

RESIDUE   ECY     85
CONECT      CAA    4 CBD  H1   H2   H3
CONECT      CAB    4 CBE  H4   H5   H6
CONECT      CAC    4 CBF  H7   H8   H9
CONECT      CAD    4 CBI  H10  H11  H12
CONECT      CAE    4 NBS  H13  H14  H15
CONECT      CAJ    3 CAL  CAM  H16
CONECT      CAK    3 CAN  CAO  H17
CONECT      CAL    3 CAJ  CBG  H18
CONECT      CAM    3 CAJ  CBJ  H19
CONECT      CAN    3 CAK  CBL  H20
CONECT      CAO    3 CAK  CBP  H21
CONECT      CAP    3 CBD  CBH  H22
CONECT      CAQ    3 CBE  CBH  H23
CONECT      CAR    3 CBG  CBJ  H24
CONECT      CAS    4 CAU  CAV  H25  H26
CONECT      CAT    4 CAW  CAX  H27  H28
CONECT      CAU    4 CAS  OBA  H29  H30
CONECT      CAV    4 CAS  CBM  H31  H32
CONECT      CAW    4 CAT  NBR  H33  H34
CONECT      CAX    4 CAT  NBT  H35  H36
CONECT      CAY    4 CBG  NBR  H37  H38
CONECT      CBB    3 CBJ  OAF  OAH
CONECT      CBC    3 CBO  NBR  OAG
CONECT      CBD    3 CAA  CAP  CBK
CONECT      CBE    3 CAB  CAQ  CBK
CONECT      CBF    3 CAC  CBN  NAZ
CONECT      CBG    3 CAL  CAR  CAY
CONECT      CBH    3 CAP  CAQ  OBA
CONECT      CBI    3 CAD  CBN  NBS
CONECT      CBJ    3 CAM  CAR  CBB
CONECT      CBK    3 CBD  CBE CLAI
CONECT      CBL    3 CAN  CBN  CBQ
CONECT      CBM    3 CAV  CBO  CBP
CONECT      CBN    3 CBF  CBI  CBL
CONECT      CBO    3 CBC  CBM  NBT
CONECT      CBP    3 CAO  CBM  CBQ
CONECT      CBQ    3 CBL  CBP  NBT
CONECT      NAZ    2 CBF  NBS
CONECT      NBR    3 CAW  CAY  CBC
CONECT      NBS    3 CAE  CBI  NAZ
CONECT      NBT    3 CAX  CBO  CBQ
CONECT      OAF    2 CBB  H39
CONECT      OAG    1 CBC
CONECT      OAH    1 CBB
CONECT      OBA    2 CAU  CBH
CONECT     CLAI    1 CBK
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAO
CONECT      H22    1 CAP
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAT
CONECT      H28    1 CAT
CONECT      H29    1 CAU
CONECT      H30    1 CAU
CONECT      H31    1 CAV
CONECT      H32    1 CAV
CONECT      H33    1 CAW
CONECT      H34    1 CAW
CONECT      H35    1 CAX
CONECT      H36    1 CAX
CONECT      H37    1 CAY
CONECT      H38    1 CAY
CONECT      H39    1 OAF
END   
HET    ECY             85
HETNAM     ECY 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7
HETNAM   2 ECY -(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]
HETNAM   3 ECY diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
FORMUL      ECY    C37 H39 Cl1 N4 O4

RESIDUE   ECZ     34
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  CAH  CAD
CONECT      CAH    3 CAC  NAI  CAG
CONECT      NAI    2 CAH  CAJ
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAH  CAF  CAL
CONECT      CAL    3 CAG  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 NAI  NAK  CAN
CONECT      CAN    3 CAJ  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAT  CAR
CONECT      CAT    4 CAQ  FAV  FAW  FAU
CONECT      FAV    1 CAT
CONECT      FAW    1 CAT
CONECT      FAU    1 CAT
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAN  CAR  HAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAK    1 NAK
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
END   
HET    ECZ             34
HETNAM     ECZ 8-METHOXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUIN
HETNAM   2 ECZ AZOLIN-4-ONE
FORMUL      ECZ    C16 H11 F3 N2 O2

RESIDUE   ED1    101
CONECT      NAE    1 CAK
CONECT      CAK    2 NAE  CBN
CONECT      CBN    3 CAK  CAQ  CAR
CONECT      CAQ    3 CBN  CAU  HAQ
CONECT      CAU    3 CAQ  CBQ  HAU
CONECT      CAR    3 CBN  CAV  HAR
CONECT      CAV    3 CAR  CBQ  HAV
CONECT      CBQ    3 CAU  CAV  NBW
CONECT      NBW    3 CBQ  CBH  CBF
CONECT      CBH    4 NBW  CBR  HBH HBHA
CONECT      CBR    3 CBH  NBY  CAW
CONECT      NBY    3 CBR  CAA  CAX
CONECT      CAA    4 NBY  HAA HAAA HAAB
CONECT      CAX    3 NBY  NBJ  HAX
CONECT      NBJ    2 CAX  CAW
CONECT      CAW    3 CBR  NBJ  HAW
CONECT      CBF    4 NBW  CBG  HBF HBFA
CONECT      CBG    4 CBF  NBX  HBG HBGA
CONECT      NBX    3 CBG  CBI  SCA
CONECT      CBI    4 NBX  CBU  HBI HBIA
CONECT      CBU    4 CBI  CBB  CBC  HBU
CONECT      CBB    4 CBU  CBD  HBB HBBA
CONECT      CBD    4 CBB  NBV  HBD HBDA
CONECT      NBV    3 CBD  CBM  CBE
CONECT      CBM    3 NBV  OBK  OAG
CONECT      OBK    2 CBM  CBZ
CONECT      CBZ    4 OBK  CAB  CAD  CAC
CONECT      CAB    4 CBZ  HAB HABA HABB
CONECT      CAD    4 CBZ  HAD HADA HADB
CONECT      CAC    4 CBZ  HAC HACA HACB
CONECT      OAG    1 CBM
CONECT      CBE    4 NBV  CBC  HBE HBEA
CONECT      CBC    4 CBU  CBE  HBC HBCA
CONECT      SCA    4 NBX  OAI  OAH  CBT
CONECT      OAI    1 SCA
CONECT      OAH    1 SCA
CONECT      CBT    3 SCA  CAT  CBS
CONECT      CAT    3 CBT  CAM  HAT
CONECT      CAM    3 CAT  CAL  HAM
CONECT      CAL    3 CAM  CAS  HAL
CONECT      CAS    3 CAL  CBS  HAS
CONECT      CBS    3 CBT  CAS  CBP
CONECT      CBP    3 CBS  CAY  CAP
CONECT      CAY    3 CBP  CBO  HAY
CONECT      CAP    3 CBP  CAN  HAP
CONECT      CAN    3 CAP  CAO  HAN
CONECT      CAO    3 CAN  CBO  HAO
CONECT      CBO    3 CAY  CAO  CBA
CONECT      CBA    4 CBO  CAZ  HBA HBAA
CONECT      CAZ    4 CBA  CBL  HAZ HAZA
CONECT      CBL    3 CAZ  OAF  OAJ
CONECT      OAF    1 CBL
CONECT      OAJ    2 CBL HOAJ
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT      HAR    1 CAR
CONECT      HAV    1 CAV
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBU    1 CBU
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HAT    1 CAT
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAY    1 CAY
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HOAJ    1 OAJ
END   
HET    ED1            101
HETNAM     ED1 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(
HETNAM   2 ED1 2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]am
HETNAM   3 ED1 ino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
FORMUL      ED1    C40 H48 N6 O6 S1

RESIDUE   ED2     62
CONECT      CAB    4 NBH  HAB HABA HABB
CONECT      NBH    3 CAB  CAQ  CBC
CONECT      CAQ    3 NBH  NAX  HAQ
CONECT      NAX    2 CAQ  CAP
CONECT      CAP    3 NAX  CBC  HAP
CONECT      CBC    3 NBH  CAP  CAW
CONECT      CAW    4 CBC  NBE  HAW HAWA
CONECT      NBE    3 CAW  CBB  CAT
CONECT      CBB    3 NBE  CAN  CAO
CONECT      CAN    3 CBB  CAL  HAN
CONECT      CAL    3 CAN  CAZ  HAL
CONECT      CAZ    3 CAL  CAF  CAM
CONECT      CAF    2 CAZ  NAC
CONECT      NAC    1 CAF
CONECT      CAM    3 CAZ  CAO  HAM
CONECT      CAO    3 CBB  CAM  HAO
CONECT      CAT    4 NBE  CAU  HAT HATA
CONECT      CAU    4 CAT  NBF  HAU HAUA
CONECT      NBF    3 CAU  SBI  CAV
CONECT      SBI    4 NBF  OAD  OAE  CBD
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT      CBD    3 SBI  CAS  NAY
CONECT      CAS    3 CBD  NBG  HAS
CONECT      NBG    3 CAS  CAA  CAR
CONECT      CAA    4 NBG  HAA HAAA HAAB
CONECT      CAR    3 NBG  NAY  HAR
CONECT      NAY    2 CBD  CAR
CONECT      CAV    4 NBF  CBA  HAV HAVA
CONECT      CBA    3 CAV  CAJ  CAK
CONECT      CAJ    3 CBA  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CBA  CAI  HAK
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAS    1 CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    ED2             62
HETNAM     ED2 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-
HETNAM   2 ED2 yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonam
HETNAM   3 ED2 ide
FORMUL      ED2    C25 H27 N7 O2 S1

RESIDUE   ED3     50
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C12
CONECT      C8     3 N7   N9   O17
CONECT      C10    3 C5   N9   O11
CONECT      C12    4 C6   H3   H4   H5
CONECT      C13    3 C1   C14  O15
CONECT      C14    3 C13  C24  C27
CONECT      C18    4 N7   H8   H9   H10
CONECT      C24    3 C14  N25  O30
CONECT      C27    3 C14  C31  N26
CONECT      C28    4 N25  H11  H12  H13
CONECT      C31    4 C27  H14  H15  H16
CONECT      N7     3 C4   C8   C18
CONECT      N9     3 C8   C10  C16
CONECT      N25    3 C24  C28  N26
CONECT      N26    2 C27  N25
CONECT      O11    1 C10
CONECT      O15    1 C13
CONECT      O17    1 C8
CONECT      O30    2 C24  H6
CONECT      C16    3 N9   C19  C23
CONECT      C19    3 C16  C20  CL1
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C16  C22  H21
CONECT      CL1    1 C19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H6     1 O30
END   
HET    ED3             50
HETNAM     ED3 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4
HETNAM   2 ED3 -yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
FORMUL      ED3    C22 H19 Cl1 N4 O4

RESIDUE   ED4     82
CONECT      NAF    1 CAJ
CONECT      CAJ    2 NAF  CBE
CONECT      CBE    3 CAJ  CAK  CAL
CONECT      CAK    3 CBE  CAM  HAK
CONECT      CAM    3 CAK  CBF  HAM
CONECT      CAL    3 CBE  CAN  HAL
CONECT      CAN    3 CAL  CBF  HAN
CONECT      CBF    3 CAM  CAN  NBK
CONECT      NBK    3 CBF  CAY  CAW
CONECT      CAY    4 NBK  CBG  HAY HAYA
CONECT      CBG    3 CAY  NBN  CAO
CONECT      NBN    3 CBG  CAB  CAP
CONECT      CAB    4 NBN  HAB HABA HABB
CONECT      CAP    3 NBN  NBA  HAP
CONECT      NBA    2 CAP  CAO
CONECT      CAO    3 CBG  NBA  HAO
CONECT      CAW    4 NBK  CAX  HAW HAWA
CONECT      CAX    4 CAW  NBL  HAX HAXA
CONECT      NBL    3 CAX  SBP  CAZ
CONECT      SBP    4 NBL  CBH  OAI  OAH
CONECT      CBH    3 SBP  NBB  CAR
CONECT      NBB    2 CBH  CAQ
CONECT      CAQ    3 NBB  NBM  HAQ
CONECT      NBM    3 CAQ  CAA  CAR
CONECT      CAA    4 NBM  HAA HAAA HAAB
CONECT      CAR    3 CBH  NBM  HAR
CONECT      OAI    1 SBP
CONECT      OAH    1 SBP
CONECT      CAZ    4 NBL  CBI  HAZ HAZA
CONECT      CBI    4 CAZ  CAT  CAS  HBI
CONECT      CAT    4 CBI  CAV  HAT HATA
CONECT      CAV    4 CAT  NBJ  HAV HAVA
CONECT      CAS    4 CBI  CAU  HAS HASA
CONECT      CAU    4 CAS  NBJ  HAU HAUA
CONECT      NBJ    3 CAV  CAU  CBD
CONECT      CBD    3 NBJ  OAG  OBC
CONECT      OAG    1 CBD
CONECT      OBC    2 CBD  CBO
CONECT      CBO    4 OBC  CAE  CAD  CAC
CONECT      CAE    4 CBO  HAE HAEA HAEB
CONECT      CAD    4 CBO  HAD HADA HADB
CONECT      CAC    4 CBO  HAC HACA HACB
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBI    1 CBI
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
END   
HET    ED4             82
HETNAM     ED4 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo
HETNAM   2 ED4 l-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)s
HETNAM   3 ED4 ulfonyl]amino}methyl)piperidine-1-carboxylate
FORMUL      ED4    C29 H40 N8 O4 S1

RESIDUE   ED5     85
CONECT      OAG    1 CBE
CONECT      CBE    3 OAG  OBD  NBL
CONECT      OBD    2 CBE  CBP
CONECT      CBP    4 OBD  CAC  CAD  CAE
CONECT      CAC    4 CBP  HAC HACA HACB
CONECT      CAD    4 CBP  HAD HADA HADB
CONECT      CAE    4 CBP  HAE HAEA HAEB
CONECT      NBL    3 CBE  CAX  CAW
CONECT      CAX    4 NBL  CAV  HAX HAXA
CONECT      CAV    4 CAX  CBK  HAV HAVA
CONECT      CAW    4 NBL  CAU  HAW HAWA
CONECT      CAU    4 CAW  CBK  HAU HAUA
CONECT      CBK    4 CAV  CAU  CBB  HBK
CONECT      CBB    4 CBK  NBN  HBB HBBA
CONECT      NBN    3 CBB  SBQ  CAZ
CONECT      SBQ    4 NBN  OAI  OAH  CBJ
CONECT      OAI    1 SBQ
CONECT      OAH    1 SBQ
CONECT      CBJ    3 SBQ  CAN  CBF
CONECT      CAN    3 CBJ  CAL  HAN
CONECT      CAL    3 CAN  CAK  HAL
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAM    3 CAK  CBF  HAM
CONECT      CBF    3 CBJ  CAM  CAA
CONECT      CAA    4 CBF  HAA HAAA HAAB
CONECT      CAZ    4 NBN  CAY  HAZ HAZA
CONECT      CAY    4 CAZ  NBM  HAY HAYA
CONECT      NBM    3 CAY  CBH  CBA
CONECT      CBH    3 NBM  CAQ  CAR
CONECT      CAQ    3 CBH  CAO  HAQ
CONECT      CAO    3 CAQ  CBG  HAO
CONECT      CAR    3 CBH  CAP  HAR
CONECT      CAP    3 CAR  CBG  HAP
CONECT      CBG    3 CAO  CAP  CAJ
CONECT      CAJ    2 CBG  NAF
CONECT      NAF    1 CAJ
CONECT      CBA    4 NBM  CBI  HBA HBAA
CONECT      CBI    3 CBA  CAS  NBO
CONECT      CAS    3 CBI  NBC  HAS
CONECT      NBC    2 CAS  CAT
CONECT      CAT    3 NBC  NBO  HAT
CONECT      NBO    3 CBI  CAT  CAB
CONECT      CAB    4 NBO  HAB HABA HABB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBK    1 CBK
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    ED5             85
HETNAM     ED5 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo
HETNAM   2 ED5 l-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]ami
HETNAM   3 ED5 no}methyl)piperidine-1-carboxylate
FORMUL      ED5    C32 H42 N6 O4 S1

RESIDUE   ED7     65
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CBA    3 CAA  CAL  CBF
CONECT      CAL    3 CBA  CAJ  HAL
CONECT      CAJ    3 CAL  CAK  HAJ
CONECT      CAK    3 CAJ  CAQ  HAK
CONECT      CAQ    3 CAK  CBF  HAQ
CONECT      CBF    3 CBA  CAQ  SBJ
CONECT      SBJ    4 CBF  OAD  OAE  NBH
CONECT      OAD    1 SBJ
CONECT      OAE    1 SBJ
CONECT      NBH    3 SBJ  CAX  CAW
CONECT      CAX    4 NBH  CBC  HAX HAXA
CONECT      CBC    3 CAX  CAM  CAN
CONECT      CAM    3 CBC  CAH  HAM
CONECT      CAH    3 CAM  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAN    3 CBC  CAI  HAN
CONECT      CAW    4 NBH  CAV  HAW HAWA
CONECT      CAV    4 CAW  NBG  HAV HAVA
CONECT      NBG    3 CAV  CBD  CAY
CONECT      CBD    3 NBG  CAR  CAS
CONECT      CAR    3 CBD  CAO  HAR
CONECT      CAO    3 CAR  CBB  HAO
CONECT      CBB    3 CAO  CAF  CAP
CONECT      CAF    2 CBB  NAC
CONECT      NAC    1 CAF
CONECT      CAP    3 CBB  CAS  HAP
CONECT      CAS    3 CBD  CAP  HAS
CONECT      CAY    4 NBG  CBE  HAY HAYA
CONECT      CBE    3 CAY  CAT  NBI
CONECT      CAT    3 CBE  NAZ  HAT
CONECT      NAZ    2 CAT  CAU
CONECT      CAU    3 NAZ  NBI  HAU
CONECT      NBI    3 CBE  CAU  CAB
CONECT      CAB    4 NBI  HAB HABA HABB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    ED7             65
HETNAM     ED7 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-
HETNAM   2 ED7 yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
FORMUL      ED7    C28 H29 N5 O2 S1

RESIDUE   ED8     62
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C37
CONECT      C03    4 N02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  O06  C36  H05
CONECT      O06    2 C05  C07
CONECT      C07    3 O06  C08  C35
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  N11  C34
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  H12
CONECT      N13    3 C12  C14  C34
CONECT      C14    3 N13  C15  S33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C29
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      C29    3 C16  C30  S33
CONECT      C30    3 C29  N31  O32
CONECT      N31    3 C30 HN31 HN3A
CONECT      O32    1 C30
CONECT      S33    2 C14  C29
CONECT      C34    3 C10  N13  C35
CONECT      C35    3 C07  C34  H35
CONECT      C36    4 C05  C37  H36 H36A
CONECT      C37    4 N02  C36  H37 H37A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
END   
HET    ED8             62
HETNAM     ED8 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl
HETNAM   2 ED8 }-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxa
HETNAM   3 ED8 mide
FORMUL      ED8    C26 H25 F3 N4 O3 S1

RESIDUE   ED9     85
CONECT      O2     2 C3   H1
CONECT      O3     2 C25  H2
CONECT      C1     4 C2   C10  O1   H3
CONECT      C2     4 C1   C3   O4   H4
CONECT      C3     4 O2   C2   C4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H10  H11
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C13  C16  C20  H21
CONECT      C18    4 C13  H22  H23  H24
CONECT      C19    3 C10  H25  H26
CONECT      C20    4 C17  C21  C22  H27
CONECT      C21    4 C20  H28  H29  H30
CONECT      C22    4 C20  C23  H31  H32
CONECT      C23    4 C22  C24  H33  H49
CONECT      C24    4 C23  C25  H34  H50
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25  H35  H36  H37
CONECT      C27    4 C25  H38  H39  H40
CONECT      O1     2 C1   H41
CONECT      O4     2 C2   C28
CONECT      C28    4 O4   C29  H42  H43
CONECT      C29    4 C28  C30  H44  H45
CONECT      C30    4 C29  O5   H46  H47
CONECT      O5     2 C30  H48
CONECT      H1     1 O2
CONECT      H2     1 O3
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 O1
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 C29
CONECT      H45    1 C29
CONECT      H46    1 C30
CONECT      H47    1 C30
CONECT      H48    1 O5
CONECT      H49    1 C23
CONECT      H50    1 C24
END   
HET    ED9             85
HETNAM     ED9 (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,
HETNAM   2 ED9 10-secocholesta-5,7,10-triene-1,3,25-triol
FORMUL      ED9    C30 H50 O5

RESIDUE   EDA     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 N1   N6   C5
CONECT      C10    3 N1   C11  H10
CONECT      C11    3 C10  N6   H11
CONECT      N6     2 C6   C11
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EDA             38
HETNAM     EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-IND
HETNAM   2 EDA ACENE-5'-MONOPHOSPHATE
FORMUL      EDA    C12 H14 N5 O6 P1

RESIDUE   EDB     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL66
CONECT      C5     3 C4   C6  CL64
CONECT      C6     3 C1   C5   N42
CONECT      C13    3 C14  N17  C47
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  N36
CONECT      N16    3 C15  N17  C23
CONECT      N17    3 C13  N16 HN17
CONECT      C23    3 N16  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C56
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N36    2 C15  C38
CONECT      C38    3 N36  O40  N42
CONECT      O40    1 C38
CONECT      N42    3 C6   C38 HN42
CONECT      C45    3 S46  C49  H45
CONECT      S46    2 C45  C47
CONECT      C47    3 C13  S46  C48
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT      C56    4 C25  C58  H56 H56A
CONECT      C58    3 C56  O60  N62
CONECT      O60    1 C58
CONECT      N62    3 C58 HN62 HN6A
CONECT     CL64    1 C5
CONECT     CL66    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN42    1 N42
CONECT      H45    1 C45
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
END   
HET    EDB             49
HETNAM     EDB 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-t
HETNAM   2 EDB hiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetami
HETNAM   3 EDB de
FORMUL      EDB    C22 H17 Cl2 N5 O2 S1

RESIDUE   EDC     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   N4   C5
CONECT      N4     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 N4   C8   H7
CONECT      C8     3 N3   C7   H8
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
END   
HET    EDC             36
HETSYN     EDC 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETSYN   2 EDC imidazo[1,2-c]pyrimidin-5(6H)-one
HETNAM     EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      EDC    C11 H14 N3 O7 P1

RESIDUE   EDD     54
CONECT      C1     3 C2   C6   N21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C5   C14  H13 H13A
CONECT      C14    3 C13  N15  O19
CONECT      N15    3 C14 HN15 HN1A
CONECT      O19    1 C14
CONECT      N21    3 C1   N23  C26
CONECT      N23    3 N21  C24 HN23
CONECT      C24    3 N23  C25  C32
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N21  C25  N40
CONECT      C32    4 C24  C34  C36  C38
CONECT      C34    4 C32  H34 H34A H34B
CONECT      C36    4 C32  H36 H36A H36B
CONECT      C38    4 C32  H38 H38A H38B
CONECT      N40    2 C26  C42
CONECT      C42    3 N40  N43  O48
CONECT      N43    3 C42  C44 HN43
CONECT      C44    3 N43  C50  C54
CONECT      O48    1 C42
CONECT      C50    3 C44  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54 CL63
CONECT      C54    3 C44  C53 CL61
CONECT     CL61    1 C54
CONECT     CL63    1 C53
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HN43    1 N43
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
END   
HET    EDD             54
HETNAM     EDD 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]im
HETNAM   2 EDD ino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide
FORMUL      EDD    C22 H23 Cl2 N5 O2

RESIDUE   EDE    114
CONECT      N1     3 C2   C30  H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   O42  H3
CONECT      C4     3 C3   N5   O43
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 N5   C7   C45  H6
CONECT      C7     3 C6   N8   O44
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10  C47  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  N50  H13
CONECT      C14    4 C13  C15  O51  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O52
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    3 C18  N20  O53
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  N54  N55
CONECT      C30    3 N1   C31  O41
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33  C34  H32
CONECT      N33    3 C32 H331 H332
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    2 C37  H40
CONECT      O41    1 C30
CONECT      O42    2 C3   H42
CONECT      O43    1 C4
CONECT      O44    1 C7
CONECT      C45    4 C6   N46 H451 H452
CONECT      N46    3 C45 H461 H462
CONECT      C47    3 C9   O48  O49
CONECT      O48    1 C47
CONECT      O49    2 C47  H49
CONECT      N50    3 C13 H501 H502
CONECT      O51    2 C14  H51
CONECT      O52    1 C16
CONECT      O53    1 C19
CONECT      N54    2 C29  H54
CONECT      N55    3 C29 H551 H552
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 O40
CONECT      H42    1 O42
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 N46
CONECT     H462    1 N46
CONECT      H49    1 O49
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      H51    1 O51
CONECT      H54    1 N54
CONECT     H551    1 N55
CONECT     H552    1 N55
END   
HET    EDE            114
HETNAM     EDE EDEINE B
FORMUL      EDE    C34 H59 N11 O10

RESIDUE   EDF     54
CONECT      C10    4 C08 H103 H101 H102
CONECT      C13    3 C06  C14 H131
CONECT      C20    3 C21  C19  N27
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C21  C25 H261
CONECT      C28    3 C11  N02  O29
CONECT      C01    4 N02 H011 H013 H012
CONECT      C03    3 C04  C06  N02
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C14 H051
CONECT      C06    3 C13  C03  N07
CONECT      C08    4 C10  C09  N07 H081
CONECT      C09    4 C08 H092 H091 H093
CONECT      C11    4 C28  C12  N07 H111
CONECT      C12    4 C11 H123 H121 H122
CONECT      C14    3 C13  C05  N15
CONECT      C16    3 N15  N17  N27
CONECT      C18    3 C19  N17 H181
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      N02    3 C28  C01  C03
CONECT      N07    3 C06  C08  C11
CONECT      N15    3 C14  C16 H151
CONECT      N17    2 C16  C18
CONECT      N27    2 C20  C16
CONECT      O29    1 C28
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H093    1 C09
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H151    1 N15
END   
HET    EDF             54
HETNAM     EDF (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-
HETNAM   2 EDF 4-propan-2-yl-3~{H}-quinoxalin-2-one
FORMUL      EDF    C23 H25 N5 O1

RESIDUE   EDG     20
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  N4' H1'1 H1'2
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 N4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT     HN4'    1 N4'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    EDG             20
HETNAM     EDG 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL
FORMUL      EDG    C5 H11 N1 O3

RESIDUE   EDH     42
CONECT      C01    3 C02  N01  O02
CONECT      C02    3 C01  C03  C18
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  C18
CONECT      C07    3 C06  N02  O01
CONECT      C08    3 N02  N03  N04
CONECT      C09    3 C10  C14  N03
CONECT      C10    3 C09  C11  N04
CONECT      C11    3 C10  C12  H06
CONECT      C12    3 C11  C13  H07
CONECT      C13    3 C12  C14  H08
CONECT      C14    3 C09  C13  H09
CONECT      C15    4 C16  N04  H10  H11
CONECT      C16    4 C15  C17  H12  H13
CONECT      C17    4 C16  H18  H16  H17
CONECT      C18    3 C02  C06  H14
CONECT      N01    3 C01  H01  H02
CONECT      N02    2 C07  C08
CONECT      N03    3 C08  C09  H15
CONECT      N04    3 C08  C10  C15
CONECT      O01    1 C07
CONECT      O02    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C11
CONECT      H07    1 C12
CONECT      H08    1 C13
CONECT      H09    1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H18    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H14    1 C18
CONECT      H01    1 N01
CONECT      H02    1 N01
CONECT      H15    1 N03
END   
HET    EDH             42
HETSYN     EDH EDHS-206
HETNAM     EDH N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)be
HETNAM   2 EDH nzene-1,3-dicarboxamide
FORMUL      EDH    C18 H18 N4 O2

RESIDUE   EDI     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C12
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 C12  H11  H12  I1
CONECT      C12    4 N1   C11  H15  H14
CONECT      OP3    2 P    H5
xxCONECT      H1     1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H15    1 C12
CONECT      H14    1 C12
xxCONECT      H5     1 OP3
CONECT      I1     1 C11
END   
HET    EDI             41
HETNAM     EDI 2'-deoxy-1-(2-iodoethyl)inosine
FORMUL      EDI    C12 H16 I1 N4 O7 P1

RESIDUE   EDJ     52
CONECT      C4     3 C5   N3   OAU
CONECT      C5     3 C4   C6   BR5
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAB    4 OAR  H2   H3   H4
CONECT      OAR    2 CAB  CBA
CONECT      CBA    3 OAR  CAL  CBE
CONECT      CAL    3 CBA  CAW  H5
CONECT      CBE    3 CBA  OAT  CBB
CONECT      OAT    2 CBE  CAD
CONECT      CAD    4 OAT  H6   H7   H8
CONECT      CBB    3 CBE  OAS  CAM
CONECT      OAS    2 CBB  CAC
CONECT      CAC    4 OAS  H9   H10  H11
CONECT      CAM    3 CBB  CAW  H12
CONECT      CAW    3 CAL  CAM  NAQ
CONECT      NAQ    3 CAW  C2   H13
CONECT      C2     3 N1   N3   NAQ
CONECT      BR5    1 C5
CONECT      OAU    2 C4   CAZ
CONECT      CAZ    3 OAU  CAI  CBC
CONECT      CAI    3 CAZ  CAG  H14
CONECT      CAG    3 CAI  CAH  H15
CONECT      CAH    3 CAG  CAJ  H16
CONECT      CAJ    3 CAH  CBC  H17
CONECT      CBC    3 CAZ  CAJ  CAV
CONECT      CAV    3 CBC  OAE  NAP
CONECT      OAE    1 CAV
CONECT      NAP    3 CAV  CAA  H18
CONECT      CAA    4 NAP  H19  H20  H21
CONECT      H1     1 C6
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAL
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAM
CONECT      H13    1 NAQ
CONECT      H14    1 CAI
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 CAJ
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H18    1 NAP
END   
HET    EDJ             52
HETNAM     EDJ 2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-
HETNAM   2 EDJ 4-yl}oxy)-N-methylbenzene-1-carboximidic acid
FORMUL      EDJ    C21 H21 Br1 N4 O5

RESIDUE   EDK     66
CONECT      O3     2 C22  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   C23
CONECT      N1     3 C8   C9   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 N1   C7   C22  H7
CONECT      N2     2 C25  C26
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C9   C13  H11
CONECT      C15    3 C10  C16  O1
CONECT      C22    3 O3   C8   O2
CONECT      O2     1 C22
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H12
CONECT      C20    3 C21  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      O1     1 C15
CONECT      C23    3 C6   C24  H17
CONECT      C24    3 C23  C3   H18
CONECT      C3     3 C4   C24  O
CONECT      O      2 C3   C2
CONECT      C2     4 O    C1   H19  H20
CONECT      C1     4 C2   N    H21  H22
CONECT      N      3 C1   C    C25
CONECT      C      4 N    H23  H24  H25
CONECT      C25    3 N2   N    C29
CONECT      C29    3 C25  C28  H26
CONECT      C28    3 C29  C27  H27
CONECT      C27    3 C28  C26  H28
CONECT      C26    3 N2   C27  H29
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C21
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C29
CONECT      H27    1 C28
CONECT      H28    1 C27
CONECT      H29    1 C26
END   
HET    EDK             66
HETNAM     EDK (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]pheny
HETNAM   2 EDK l]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
FORMUL      EDK    C30 H29 N3 O4

RESIDUE   EDM     28
CONECT      C23    4 N21  H23 H23A H23B
CONECT      N21    3 C23  C25  C1
CONECT      C25    4 N21  H25 H25A H25B
CONECT      C1     3 N21  C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   S17  N4
CONECT      S17    4 C5   C29  O27  O19
CONECT      C29    4 S17  H29 H29A H29B
CONECT      O27    1 S17
CONECT      O19    1 S17
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   N4   C13
CONECT      C13    3 C3   C15  H13
CONECT      C15    3 C13  H15 H15A
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    EDM             28
HETNAM     EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-am
HETNAM   2 EDM ine
FORMUL      EDM    C9 H13 N3 O2 S1

RESIDUE   EDN     12
CONECT      NAA    3 CAB HAA1 HAA2
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  NAD HAC1 HAC2
CONECT      NAD    3 CAC HAD1 HAD2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
END   
HET    EDN             12
HETSYN     EDN ETHYLENEDIAMINE
HETNAM     EDN ETHANE-1,2-DIAMINE
FORMUL      EDN    C2 H8 N2

RESIDUE   EDO     10
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    EDO             10
HETSYN     EDO ETHYLENE GLYCOL
HETNAM     EDO 1,2-ETHANEDIOL
FORMUL      EDO    C2 H6 O2

RESIDUE   EDP     34
CONECT      C1     4 C2   C6   C12  C14
CONECT      C2     3 C1   N3   O8
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   S9
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O7
CONECT      O7     1 C6
CONECT      O8     1 C2
CONECT      S9     1 C4
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C1   C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    EDP             34
HETSYN     EDP Thiopental
HETNAM     EDP 5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine-
HETNAM   2 EDP 4,6(1H,5H)-dione
FORMUL      EDP    C11 H18 N2 O2 S1

RESIDUE   EDR     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      N2     4 C2   C7   C8   C9
CONECT      C7     4 N2   H71  H72  H73
CONECT      C8     4 N2   H81  H82  H83
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    EDR             28
HETNAM     EDR EDROPHONIUM ION
FORMUL      EDR    C10 H16 N1 O1 1+

RESIDUE   EDS     89
CONECT      CAQ    4 CAR  CAS  OAA  H1
CONECT      CAR    4 CAQ  CAV  NAK  H2
CONECT      CAS    4 CAQ  CAT  OAD  H3
CONECT      CAT    4 CAS  CAU  OAB  H4
CONECT      CAU    4 CAT  CAV  NAL  H5
CONECT      CAV    4 CAR  CAU  H6   H7
CONECT      CAW    4 CAY  OAA  OAC  H8
CONECT      CAX    4 CAY  CAZ  NAM  H9
CONECT      CAY    4 CAW  CAX  OAE  H10
CONECT      CAZ    4 CAX  CBA  CBC  OAF
CONECT      CBA    4 CAZ  OAC  H11  H12
CONECT      CBB    4 CBD  OAB  OAG  H13
CONECT      CBC    4 CAZ  H14  H15  H16
CONECT      CBD    4 CBB  CBF  NAN  H17
CONECT      CBE    3 CBG  NAK  OAH
CONECT      CBF    4 CBD  CBJ  H18  H19
CONECT      CBG    4 CBE  CBK  OAI  H20
CONECT      CBH    4 NAM  H21  H22  H23
CONECT      CBI    3 CBJ  CBL  OAG
CONECT      CBJ    3 CBF  CBI  H25
CONECT      CBK    4 CBG  CBM  H27  H28
CONECT      CBL    4 CBI  NAO  H29  H30
CONECT      CBM    4 CBK  NAP  H31  H32
CONECT      CBN    4 CBO  NAO  H33  H34
CONECT      CBO    4 CBN  OAJ  H35  H36
CONECT      NAK    3 CAR  CBE  H37
CONECT      NAL    3 CAU  H38  H39
CONECT      NAM    3 CAX  CBH  H41
CONECT      NAN    3 CBD  H43  H44
CONECT      NAO    3 CBL  CBN  H46
CONECT      NAP    3 CBM  H48  H49
CONECT      OAA    2 CAQ  CAW
CONECT      OAB    2 CAT  CBB
CONECT      OAC    2 CAW  CBA
CONECT      OAD    2 CAS  H51
CONECT      OAE    2 CAY  H52
CONECT      OAF    2 CAZ  H53
CONECT      OAG    2 CBB  CBI
CONECT      OAH    1 CBE
CONECT      OAI    2 CBG  H54
CONECT      OAJ    2 CBO  H55
CONECT      H1     1 CAQ
CONECT      H2     1 CAR
CONECT      H3     1 CAS
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAW
CONECT      H9     1 CAX
CONECT      H10    1 CAY
CONECT      H11    1 CBA
CONECT      H12    1 CBA
CONECT      H13    1 CBB
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H16    1 CBC
CONECT      H17    1 CBD
CONECT      H18    1 CBF
CONECT      H19    1 CBF
CONECT      H20    1 CBG
CONECT      H21    1 CBH
CONECT      H22    1 CBH
CONECT      H23    1 CBH
CONECT      H25    1 CBJ
CONECT      H27    1 CBK
CONECT      H28    1 CBK
CONECT      H29    1 CBL
CONECT      H30    1 CBL
CONECT      H31    1 CBM
CONECT      H32    1 CBM
CONECT      H33    1 CBN
CONECT      H34    1 CBN
CONECT      H35    1 CBO
CONECT      H36    1 CBO
CONECT      H37    1 NAK
CONECT      H38    1 NAL
CONECT      H39    1 NAL
CONECT      H41    1 NAM
CONECT      H43    1 NAN
CONECT      H44    1 NAN
CONECT      H46    1 NAO
CONECT      H48    1 NAP
CONECT      H49    1 NAP
CONECT      H51    1 OAD
CONECT      H52    1 OAE
CONECT      H53    1 OAF
CONECT      H54    1 OAI
CONECT      H55    1 OAJ
END   
HET    EDS             89
HETSYN     EDS plazomicin
HETNAM     EDS (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-
HETNAM   2 EDS amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-
HETNAM   3 EDS pyran-2-y l]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)
HETNAM   4 EDS -beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hy
HETNAM   5 EDS droxybutanamide
FORMUL      EDS    C25 H48 N6 O10

RESIDUE   EDT     36
CONECT      O20    2 C5   H20
CONECT      C5     3 O20  O19  C4
CONECT      O19    1 C5
CONECT      C4     4 C5   N3  H041 H042
CONECT      N3     3 C4   C2   C6
CONECT      C2     4 N3   C1  H021 H022
CONECT      C1     3 C2   O18  O17
CONECT      O18    1 C1
CONECT      O17    2 C1   H17
CONECT      C6     4 N3   C7  H061 H062
CONECT      C7     4 C6   N8  H071 H072
CONECT      N8     3 C7   C9   C11
CONECT      C9     4 N8   C10 H091 H092
CONECT      C10    3 C9   O16  O15
CONECT      O16    2 C10  H16
CONECT      O15    1 C10
CONECT      C11    4 N8   C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H14
CONECT      H20    1 O20
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT      H17    1 O17
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H091    1 C9
CONECT     H092    1 C9
CONECT      H16    1 O16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 O14
END   
HET    EDT             36
HETNAM     EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO
HETNAM   2 EDT }-ACETIC ACID
FORMUL      EDT    C10 H16 N2 O8

RESIDUE   EDU     30
CONECT      O01    2 C03  H1
CONECT      C03    4 O01  C06  H2   H3
CONECT      C06    4 C03  O08  C09  H4
CONECT      O08    2 C06  C16
CONECT      C09    4 C06  O10  C13  H5
CONECT      O10    2 C09  H6
CONECT      C13    4 C09  C16  H7   H8
CONECT      C16    4 O08  C13  N18  H9
CONECT      N18    3 C16  C19  C26
CONECT      C19    3 N18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C23  H10
CONECT      C23    3 N21  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C28
CONECT      C26    3 N18  C25  H11
CONECT      C28    2 C25  C29
CONECT      C29    2 C28  H12
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 O10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 N21
CONECT      H11    1 C26
CONECT      H12    1 C29
END   
HET    EDU             30
HETNAM     EDU 2'-deoxy-5-ethynyluridine
FORMUL      EDU    C11 H12 N2 O5

RESIDUE   EDV     33
CONECT      O01    2 C03  H1
CONECT      C03    4 O01  C06  H2   H3
CONECT      C06    4 C03  O08  C09  H4
CONECT      O08    2 C06  C16
CONECT      C09    4 C06  O11  C13  H5
CONECT      O11    2 C09  H6
CONECT      C13    4 C09  C15  C16  H7
CONECT      C15    4 C13  H8   H9   H10
CONECT      C16    4 O08  C13  N18  H11
CONECT      N18    3 C16  C19  C26
CONECT      C19    3 N18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C23  H12
CONECT      C23    3 N21  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C28
CONECT      C26    3 N18  C25  H13
CONECT      C28    2 C25  C29
CONECT      C29    2 C28  H14
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 N21
CONECT      H13    1 C26
CONECT      H14    1 C29
END   
HET    EDV             33
HETSYN     EDV (2'S)-2'-DEOXY-2'-METHYL-5-ETHYNYLURIDINE
HETNAM     EDV 1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylp
HETNAM   2 EDV yrimidine-2,4(1H,3H)-dione
FORMUL      EDV    C12 H14 N2 O5

RESIDUE   EDX     45
CONECT      C20    4 C21  C08  H1   H2
CONECT      C21    4 C20  C22  H3   H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C06    3 C08  O07  O1
CONECT      C08    4 C20  C06  N09  H7
CONECT      C23    4 C22  N24  H8   H9
CONECT      C25    3 N24  N26  N27
CONECT      N09    3 C08  H10  C1
CONECT      N24    3 C23  C25  H13
CONECT      N26    3 C25  H14  H15
CONECT      N27    2 C25  H16
CONECT      O07    1 C06
CONECT      O1     2 C06  H17
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C08
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 N09
CONECT      H13    1 N24
CONECT      H14    1 N26
CONECT      H15    1 N26
CONECT      H16    1 N27
CONECT      H17    1 O1
CONECT      C1     3 N09  O2   O3
CONECT      O2     1 C1
CONECT      O3     2 C1   C2
CONECT      C2     4 O3   C3   H11  H12
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H18
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C5   C7   H20
CONECT      C7     3 C6   C8   H21
CONECT      C8     3 C3   C7   H22
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C8
END   
HET    EDX             45
HETNAM     EDX (2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino
HETNAM   2 EDX )hexanoic acid
FORMUL      EDX    C15 H22 N4 O4

RESIDUE   EDZ     30
CONECT      CAC    3 CAD  CAE  H1
CONECT      CAD    3 CAC  CAF  H2
CONECT      CAE    3 CAC  CAP  H3
CONECT      CAF    3 CAD  CAR  H4
CONECT      CAG    3 CAQ  NAJ  H5
CONECT      CAH    4 CAI  OAB  H6   H7
CONECT      CAI    4 CAH  CAP  H8   H9
CONECT      CAO    3 NAL  NAM  OAA
CONECT      CAP    3 CAE  CAI  CAR
CONECT      CAQ    3 CAG  NAL  SAN
CONECT      CAR    3 CAF  CAP  NAM
CONECT      NAJ    2 CAG  NAK
CONECT      NAK    2 NAJ  SAN
CONECT      NAL    3 CAO  CAQ  H12
CONECT      NAM    3 CAO  CAR  H13
CONECT      OAA    1 CAO
CONECT      OAB    2 CAH  H14
CONECT      SAN    2 CAQ  NAK
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H12    1 NAL
CONECT      H13    1 NAM
CONECT      H14    1 OAB
END   
HET    EDZ             30
HETNAM     EDZ 1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)u
HETNAM   2 EDZ rea
FORMUL      EDZ    C11 H12 N4 O2 S1

RESIDUE   EE0     19
CONECT      C28    4 C29  H1   H2   H3
CONECT      C29    4 C28  C30  H4   H5
CONECT      C30    4 C29  C31  H6   H7
CONECT      C31    4 C30  C32  N51  H8
CONECT      C32    3 C31  O33  O1
CONECT      N51    3 C31  H9   H10
CONECT      O33    1 C32
CONECT      O1     2 C32  H12
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C29
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C31
CONECT      H9     1 N51
CONECT      H10    1 N51
CONECT      H12    1 O1
END   
HET    EE0             19
HETNAM     EE0 (2~{R})-2-azanylpentanoic acid
FORMUL      EE0    C5 H11 N1 O2

RESIDUE   EE1     92
CONECT      C10    4 C15  C09  C11  H1
CONECT      C15    3 C10  C17  O16
CONECT      C17    3 C15  O18  O19
CONECT      C20    4 C57  N06  O21  H2
CONECT      C22    4 C23  C55  O21  H3
CONECT      C02    3 C04  N01  O03
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  N06  H5
CONECT      C07    3 C08  N06  H7
CONECT      C08    3 C07  C09  H9
CONECT      C09    4 C10  C04  C08  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    3 C11  O13  O14
CONECT      C23    4 C22  O24  H14  H15
CONECT      C33    4 C34  O32  H16  H17
CONECT      C34    4 C33  C43  O35  H18
CONECT      C36    4 C37  N45  O35  H19
CONECT      C37    4 C36  C43  O38  H20
CONECT      C43    4 C34  C37  O44  H21
CONECT      C46    3 N45  N47  H22
CONECT      C48    3 C49  C54  N47
CONECT      C49    3 C48  N50  N51
CONECT      C52    3 N51  N53  H23
CONECT      C54    3 C48  N45  N53
CONECT      C55    4 C22  C57  O56  H24
CONECT      C57    4 C20  C55  O58  H25
CONECT      N01    3 C02  H26  H27
CONECT      N06    3 C20  C05  C07
CONECT      N45    3 C36  C46  C54
CONECT      N47    2 C46  C48
CONECT      N50    3 C49  H29  H30
CONECT      N51    2 C49  C52
CONECT      N53    2 C52  C54
CONECT      O03    1 C02
CONECT      O13    2 C12  H31
CONECT      O14    1 C12
CONECT      O16    1 C15
CONECT      O18    2 C17  H32
CONECT      O19    1 C17
CONECT      O21    2 C20  C22
CONECT      O24    2 C23  P25
CONECT      O26    1 P25
CONECT      O27    2 P25  H33
CONECT      O28    2 P25  P29
CONECT      O30    2 P29  H34
CONECT      O31    1 P29
CONECT      O32    2 C33  P29
CONECT      O35    2 C34  C36
CONECT      O38    2 C37  P39
CONECT      O40    2 P39  H35
CONECT      O41    2 P39  H36
CONECT      O42    1 P39
CONECT      O44    2 C43  H37
CONECT      O56    2 C55  H38
CONECT      O58    2 C57  H39
CONECT      P25    4 O24  O26  O27  O28
CONECT      P29    4 O28  O30  O31  O32
CONECT      P39    4 O38  O40  O41  O42
CONECT      H1     1 C10
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H5     1 C05
CONECT      H7     1 C07
CONECT      H9     1 C08
CONECT      H11    1 C09
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C36
CONECT      H20    1 C37
CONECT      H21    1 C43
CONECT      H22    1 C46
CONECT      H23    1 C52
CONECT      H24    1 C55
CONECT      H25    1 C57
CONECT      H26    1 N01
CONECT      H27    1 N01
CONECT      H29    1 N50
CONECT      H30    1 N50
CONECT      H31    1 O13
CONECT      H32    1 O18
xxCONECT      H33    1 O27
xxCONECT      H34    1 O30
xxCONECT      H35    1 O40
xxCONECT      H36    1 O41
CONECT      H37    1 O44
CONECT      H38    1 O56
CONECT      H39    1 O58
END   
HET    EE1             92
HETSYN     EE1 NADPH with ketoglutarate adduct
HETNAM     EE1 (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S
HETNAM   2 EE1 },5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopuri
HETNAM   3 EE1 n-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-o
HETNAM   4 EE1 xidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3
HETNAM   5 EE1 ,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxid
HETNAM   6 EE1 anylidene-pentanedioic acid
FORMUL      EE1    C26 H34 N7 O22 P3

RESIDUE   EE2     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C6   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C4   C11  H6
CONECT      C7     3 C3   C10  C13
CONECT      C8     3 C4   C9   C14
CONECT      C9     3 C8   C12  C15
CONECT      C10    3 C5   C7   C17
CONECT      C11    3 C6   C12  O28
CONECT      C12    3 C9   C11  O27
CONECT      C13    3 C7   C14  C19
CONECT      C14    3 C8   C13  H14
CONECT      C15    3 C9   O23  O25
CONECT      C16    3 C21  O24  O26
CONECT      C17    4 C10  C19 H171 H172
CONECT      C18    4 C20  O27 H181 H182
CONECT      C19    4 C13  C17  O29  H19
CONECT      C20    4 C18  C22  O28  H20
CONECT      C21    4 C16  C22 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      O23    2 C15  H23
CONECT      O24    1 C16
CONECT      O25    1 C15
CONECT      O26    2 C16  H26
CONECT      O27    2 C12  C18
CONECT      O28    2 C11  C20
CONECT      O29    2 C19  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 O26
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H29    1 O29
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
END   
HET    EE2             49
HETNAM     EE2 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-
HETNAM   2 EE2 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz
HETNAM   3 EE2 odioxine-5-carboxylic acid
FORMUL      EE2    C22 H20 O7

RESIDUE   EE3     32
CONECT      C35    4 C36  C48  N34  H1
CONECT      C36    4 C35  C37  H2   H3
CONECT      C37    4 C36  C38  H4   H5
CONECT      C38    4 C37  C39  H6   H7
CONECT      C39    4 C38  N40  H8   H9
CONECT      C41    3 C43  N40  O42
CONECT      C43    3 C41  C44  O47
CONECT      C44    3 C43  N45  H10
CONECT      C46    3 N45  O47  H11
CONECT      C48    3 C35  O50  O1
CONECT      N34    3 C35  H13  H14
CONECT      N40    3 C39  C41  H16
CONECT      N45    2 C44  C46
CONECT      O42    1 C41
CONECT      O47    2 C43  C46
CONECT      O50    1 C48
CONECT      H1     1 C35
CONECT      H2     1 C36
CONECT      H3     1 C36
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C38
CONECT      H7     1 C38
CONECT      H8     1 C39
CONECT      H9     1 C39
CONECT      H10    1 C44
CONECT      H11    1 C46
CONECT      H13    1 N34
CONECT      H14    1 N34
CONECT      H16    1 N40
CONECT      O1     2 C48  H12
CONECT      H12    1 O1
END   
HET    EE3             32
HETNAM     EE3 (2~{S})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexano
HETNAM   2 EE3 ic acid
FORMUL      EE3    C10 H15 N3 O4

RESIDUE   EE4     71
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C12  N17  O16
CONECT      C21    4 C22  N20  H3   H4
CONECT      C22    4 C21  C18  N23  H5
CONECT      C24    3 C26  N23  O25
CONECT      C26    3 C24  C27  C34
CONECT      C28    3 C27  C29  C32
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  H9   H10
CONECT      C03    4 C02  O04  H11  H12
CONECT      C05    3 C06  C41  O04
CONECT      C06    3 C05  C07  C35
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C09  H14
CONECT      C18    4 C22  C19  N17  H15
CONECT      C19    4 C18  N20  H16  H17
CONECT      C27    3 C26  C28  H18
CONECT      C29    3 C28  C33  N30
CONECT      C32    3 C28  N31  H19
CONECT      C33    3 C29  C34  H20
CONECT      C34    3 C26  C33  H21
CONECT      C35    3 C06  C37  F36
CONECT      C37    3 C35  C40  O38
CONECT      C39    4 O38  H22  H23  H24
CONECT      C40    3 C37  C41  H25
CONECT      C41    3 C05  C40  H26
CONECT      F36    1 C35
CONECT      N17    3 C15  C18  H27
CONECT      N20    3 C21  C19  H28
CONECT      N23    3 C22  C24  H30
CONECT      N30    3 C29  N31  H31
CONECT      N31    2 C32  N30
CONECT      O04    2 C03  C05
CONECT      O08    1 C07
CONECT      O16    1 C15
CONECT      O25    1 C24
CONECT      O38    2 C37  C39
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C27
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C39
CONECT      H23    1 C39
CONECT      H24    1 C39
CONECT      H25    1 C40
CONECT      H26    1 C41
CONECT      H27    1 N17
CONECT      H28    1 N20
CONECT      H30    1 N23
CONECT      H31    1 N30
END   
HET    EE4             71
HETNAM     EE4 N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1
HETNAM   2 EE4 -carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-
HETNAM   3 EE4 indazole-5-carboxamide
FORMUL      EE4    C30 H30 F1 N5 O5

RESIDUE   EE5     42
CONECT      CAB    4 CAC  H1   H2   H3
CONECT      CAC    2 CAB  CAD
CONECT      CAD    2 CAC  CAE
CONECT      CAE    3 CAD  CAQ  CAF
CONECT      CAQ    3 CAE  CAY  CAR
CONECT      CAY    4 CAQ  H4   H5   H6
CONECT      CAR    3 CAQ  NAS  CAH
CONECT      NAS    2 CAR  CAK
CONECT      CAF    3 CAE  CAG  H7
CONECT      CAG    3 CAF  CAH  H8
CONECT      CAH    3 CAR  CAG  CAI
CONECT      CAI    3 CAH  OAA  NAJ
CONECT      OAA    1 CAI
CONECT      NAJ    3 CAI  CAK  H9
CONECT      CAK    3 NAS  NAJ  CAL
CONECT      CAL    4 CAK  SAM  H10  H11
CONECT      SAM    2 CAL  CAN
CONECT      CAN    3 SAM  CAO  CAT
CONECT      CAO    3 CAN  CAP  H12
CONECT      CAP    3 CAO  CAV  H13
CONECT      CAV    3 CAP  CAW  CAU
CONECT      CAW    3 CAV  OAZ  OAX
CONECT      OAZ    1 CAW
CONECT      OAX    2 CAW  H14
CONECT      CAU    3 CAV  CAT  H15
CONECT      CAT    3 CAN  CAU  H16
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAY
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 NAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAO
CONECT      H13    1 CAP
CONECT      H14    1 OAX
CONECT      H15    1 CAU
CONECT      H16    1 CAT
END   
HET    EE5             42
HETNAM     EE5 4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinaz
HETNAM   2 EE5 olin-2-yl)methylsulfanyl]benzoic acid
FORMUL      EE5    C20 H16 N2 O3 S1

RESIDUE   EE6     60
CONECT      C10    3 C09  C11  O13
CONECT      C15    3 C14  C16  H1
CONECT      C17    4 C16  H2   H3   H4
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25  H6
CONECT      C28    3 C27  C29  H7
CONECT      C01    3 C02  C03  O06
CONECT      C02    3 C01  C19  O04
CONECT      C03    3 C01  C05  C07
CONECT      C05    3 C03  O04  O32
CONECT      C07    3 C03  C08  C12
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C10  C08  C14
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C07  C11  H11
CONECT      C14    4 C15  C09  H12  H13
CONECT      C16    3 C15  C17  C18
CONECT      C18    4 C16  H14  H15  H16
CONECT      C19    3 C20  C02  H17
CONECT      C23    3 C22  C24  O26
CONECT      C25    3 C20  C24  H19
CONECT      C27    4 C22  C28  H20  H21
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29  H22  H23  H24
CONECT      C31    4 C29  H25  H26  H27
CONECT      O04    2 C02  C05
CONECT      O06    2 C01  H28
CONECT      O13    2 C10  H29
CONECT      O26    2 C23  H30
CONECT      O32    1 C05
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H9     1 C08
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 O06
CONECT      H29    1 O13
CONECT      H30    1 O26
END   
HET    EE6             60
HETNAM     EE6 3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-m
HETNAM   2 EE6 ethylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxida
HETNAM   3 EE6 nyl-furan-2-one
FORMUL      EE6    C27 H28 O5

RESIDUE   EE7     82
CONECT      C4     3 C5   N3   SAI
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 C5   N1   NAO
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAG    3 C5   CAH  H2
CONECT      CAH    3 CAG  CAJ  SAI
CONECT      CAJ    4 CAH  CAK  H3   H4
CONECT      CAK    4 CAJ  FAL  FAM  FAN
CONECT      CAP    4 CAQ  CAU  NAO  H5
CONECT      CAQ    4 CAP  CAR  H6   H7
CONECT      CAR    4 CAQ  NAS  H8   H9
CONECT      CAT    4 CAU  NAS  H10  H11
CONECT      CAU    4 CAP  CAT  H12  H13
CONECT      CAV    4 CAW  NAS  H14  H15
CONECT      CAW    3 CAV  CAX  CBB
CONECT      CAX    3 CAW  CAY  H16
CONECT      CAY    3 CAX  CAZ  H17
CONECT      CAZ    3 CAY  CBA  NBD
CONECT      CBA    3 CAZ  CBB  CBF
CONECT      CBB    3 CAW  CBA  CBC
CONECT      CBC    4 CBB  H18  H19  H20
CONECT      CBE    3 CBF  CBG  NBD
CONECT      CBF    3 CBA  CBE  H21
CONECT      CBG    2 CBE  NBH
CONECT      CBI    4 CBJ  NBD  H22  H23
CONECT      CBJ    4 CBI  NBK  H24  H25
CONECT      CBL    4 CBM  NBK  H26  H27
CONECT      CBM    4 CBL  NBN  H28  H29
CONECT      CBO    4 CBP  NBN  H30  H31
CONECT      CBP    4 CBO  NBK  H32  H33
CONECT      CBQ    3 CBR  NBN  OBS
CONECT      CBR    4 CBQ  FBT  H34  H35
CONECT      FAL    1 CAK
CONECT      FAM    1 CAK
CONECT      FAN    1 CAK
CONECT      FBT    1 CBR
CONECT      NAO    3 C6   CAP  H36
CONECT      NAS    3 CAR  CAT  CAV
CONECT      NBD    3 CAZ  CBE  CBI
CONECT      NBH    1 CBG
CONECT      NBK    3 CBJ  CBL  CBP
CONECT      NBN    3 CBM  CBO  CBQ
CONECT      OBS    1 CBQ
CONECT      SAI    2 C4   CAH
CONECT      H1     1 C2
CONECT      H2     1 CAG
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAP
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 CAX
CONECT      H17    1 CAY
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CBF
CONECT      H22    1 CBI
CONECT      H23    1 CBI
CONECT      H24    1 CBJ
CONECT      H25    1 CBJ
CONECT      H26    1 CBL
CONECT      H27    1 CBL
CONECT      H28    1 CBM
CONECT      H29    1 CBM
CONECT      H30    1 CBO
CONECT      H31    1 CBO
CONECT      H32    1 CBP
CONECT      H33    1 CBP
CONECT      H34    1 CBR
CONECT      H35    1 CBR
CONECT      H36    1 NAO
END   
HET    EE7             82
HETNAM     EE7 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-
HETNAM   2 EE7 [(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-
HETNAM   3 EE7 yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitril
HETNAM   4 EE7 e
FORMUL      EE7    C32 H36 F4 N8 O1 S1

RESIDUE   EE8     26
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C1   C6   H2
CONECT      C13    4 C14  O12  H3   H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      N4     3 C1   C7   H8
CONECT      C5     3 C2   C8   CL9
CONECT      C6     3 C3   C8   H9
CONECT      C7     3 N4   C10  O11
CONECT      C8     3 C5   C6   O12
CONECT      CL9    1 C5
CONECT      C10    4 C7   H10  H11  H12
CONECT      O11    1 C7
CONECT      O12    2 C13  C8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 N4
CONECT      H9     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
END   
HET    EE8             26
HETNAM     EE8 ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
FORMUL      EE8    C10 H12 Cl1 N1 O2

RESIDUE   EE9     59
CONECT      C10    4 C08 H102 H101 H103
CONECT      C13    3 C06  C14 H131
CONECT      C20    3 C21  C19  N31
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  C27 H261
CONECT      C28    3 C27  N29 H281
CONECT      C01    4 N02 H012 H013 H011
CONECT      C03    3 C04  C06  N02
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C14 H051
CONECT      C06    3 C13  C03  N07
CONECT      C08    4 C10  C09  N07 H081
CONECT      C09    4 C08 H091 H093 H092
CONECT      C11    4 C12  C32  N07 H111
CONECT      C12    4 C11 H122 H123 H121
CONECT      C14    3 C13  C05  N15
CONECT      C16    3 N15  N17  N31
CONECT      C18    3 C19  N17 H181
CONECT      C19    3 C20  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      C27    3 C22  C26  C28
CONECT      C30    3 C21  N29 H301
CONECT      C32    3 C11  N02  O33
CONECT      N02    3 C01  C03  C32
CONECT      N07    3 C06  C08  C11
CONECT      N15    3 C14  C16 H151
CONECT      N17    2 C16  C18
CONECT      N29    2 C28  C30
CONECT      N31    2 C20  C16
CONECT      O33    1 C32
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H093    1 C09
CONECT     H092    1 C09
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H121    1 C12
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H151    1 N15
END   
HET    EE9             59
HETNAM     EE9 (3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3
HETNAM   2 EE9 -dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
FORMUL      EE9    C26 H26 N6 O1

RESIDUE   EEA     70
CONECT      C1     4 C2   C12  H1   H2
CONECT      CL1    1 C20
CONECT      C2     4 C1   C3   H4   H5
CONECT      O2     1 C12
CONECT      C3     3 C2   C4   O12
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  H13
CONECT      C12    3 C1   O2   N2
CONECT      N12    2 C5   O12
CONECT      O12    2 C3   N12
CONECT      C18    3 C9   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL1  C19  C21
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C18  C22  H22
CONECT      N2     3 C12  C13  H6
CONECT      C13    4 N2   C14  C15  H14
CONECT      C14    3 C13  O1   N1
CONECT      O1     1 C14
CONECT      C15    4 C13  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    3 C16  O4   O4E
CONECT      O4     1 C17
CONECT      O4E    2 C17  H28
CONECT      N1     3 C14  C24  H3
CONECT      C24    4 N1   C28  C25  H23
CONECT      C28    3 C24  O9   N9
CONECT      O9     1 C28
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    3 C26  O8   O8E
CONECT      O8     1 C27
CONECT      O8E    2 C27  H29
CONECT      N9     3 C28  H10  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H6     1 N2
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H28    1 O4E
CONECT      H3     1 N1
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H29    1 O8E
CONECT      H10    1 N9
CONECT      H11    1 N9
END   
HET    EEA             70
HETNAM     EEA N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl
HETNAM   2 EEA }-L-alpha-glutamyl-L-alpha-glutamyl-amide
FORMUL      EEA    C28 H29 Cl1 N4 O8

RESIDUE   EEB     78
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  N3U  O2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  C5U  O4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      O2U    1 C2U
CONECT      O4U    1 C4U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2U
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3U
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 PB   C1
CONECT      O3     2 C3   C2E
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C1E    3 C2E  O1E  O2E
CONECT      C2E    4 O3   C1E  C3E  H2E
CONECT      C3E    4 C2E  C4E HE31 HE32
CONECT      C4E    4 C3E HE41 HE42 HE43
CONECT      O1E    1 C1E
CONECT      O2E    2 C1E HO2E
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2U    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3U    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H2E    1 C2E
CONECT     HE31    1 C3E
CONECT     HE32    1 C3E
CONECT     HE41    1 C4E
CONECT     HE42    1 C4E
CONECT     HE43    1 C4E
CONECT     HO2E    1 O2E
END   
HET    EEB             78
HETNAM     EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID
FORMUL      EEB    C21 H33 N3 O19 P2

RESIDUE   EEC     60
CONECT      O2     1 C11
CONECT      N3     2 O5   C16
CONECT      O5     2 N3   C27
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C27  H18  H19
CONECT      C14    3 C16  C27  H20
CONECT      C16    3 N3   C14  C21
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      C27    3 O5   C13  C14
CONECT      N2     3 C11  C7   H3
CONECT      C7     4 N2   C6   C8   H9
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    3 C9   O4E  O4
CONECT      O4E    1 C10
CONECT      O4     2 C10  H8
CONECT      N1     3 C6   C2   H1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O9   N9
CONECT      O9     1 C1
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     3 C4   O8   O8E
CONECT      O8     1 C5
CONECT      O8E    2 C5   H26
CONECT      N9     3 C1   H14  H15
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H3     1 N2
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H8     1 O4
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H26    1 O8E
CONECT      H14    1 N9
CONECT      H15    1 N9
END   
HET    EEC             60
HETNAM     EEC N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl
HETNAM   2 EEC -L-alpha-glutamyl-amide
FORMUL      EEC    C22 H26 N4 O8

RESIDUE   EED     51
CONECT      C9     4 C10  C8   C11  H9
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C8   C15  C13  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O17  C13  H17
CONECT      O17    2 C17 HO17
CONECT      C13    4 C14  C17  C18  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C9   C12  C19  H11
CONECT      C19    4 C11  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    EED             51
HETNAM     EED (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHY
HETNAM   2 EED L)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
FORMUL      EED    C20 H28 O3

RESIDUE   EEE     14
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    EEE             14
HETNAM     EEE ETHYL ACETATE
FORMUL      EEE    C4 H8 O2

RESIDUE   EEF     64
CONECT      C1     4 C2   C14  H1   H2
CONECT      C2     3 C1   O2   N1
CONECT      O2     1 C2
CONECT      C14    4 C1   C18  H16  H17
CONECT      C15    3 C16  C18  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C19  C30
CONECT      C18    3 C14  C15  C31
CONECT      C19    3 C17  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C27  H21
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C19  C22  H23
CONECT      C27    3 C21  C22  H24
CONECT      C30    3 C17  C31  H25
CONECT      C31    3 C18  C30  H26
CONECT      N1     3 C2   C3   H3
CONECT      C3     4 N1   C9   C4   H5
CONECT      C9     3 C3   O1   N2
CONECT      O1     1 C9
CONECT      C4     4 C3   C5   H8   H28
CONECT      C5     4 C4   C8   H9   H29
CONECT      C8     3 C5   O7   O6
CONECT      O7     1 C8
CONECT      O6     2 C8   H10
CONECT      N2     3 C9   C10  H4
CONECT      C10    4 N2   C13  C11  H11
CONECT      C13    3 C10  O5   N3
CONECT      O5     1 C13
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C32  H14  H15
CONECT      C32    3 C12  O34  O33
CONECT      O34    1 C32
CONECT      O33    2 C32  H27
CONECT      N3     3 C13  H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H3     1 N1
CONECT      H5     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 O6
CONECT      H4     1 N2
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H27    1 O33
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H28    1 C4
CONECT      H29    1 C5
END   
HET    EEF             64
HETNAM     EEF N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-g
HETNAM   2 EEF lutamyl-amide
FORMUL      EEF    C25 H29 N3 O7

RESIDUE   EEG     71
CONECT      O2     1 C11
CONECT      S7     2 C18  C29
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C27  H13 H13A
CONECT      C14    3 C17  C27  H14
CONECT      C15    3 C16  C28  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C14  C16  H17
CONECT      C18    3 S7   C16  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C13  C14  C28
CONECT      C28    3 C15  C27  H28
CONECT      C29    3 S7   C20  H29
CONECT      N2     3 C11  C7   HN2
CONECT      C7     4 N2   C6   C8   H7
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   O4E  O4
CONECT      O4E    1 C10
CONECT      O4     2 C10  H30
CONECT      N1     3 C6   C2   HN1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O9   N9
CONECT      O9     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O8E  O8
CONECT      O8E    1 C5
CONECT      O8     2 C5   H31
CONECT      N9     3 C1   HN9 HN9A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H30    1 O4
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H31    1 O8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    EEG             71
HETNAM     EEG N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alph
HETNAM   2 EEG a-glutamyl-L-alpha-glutamyl-amide
FORMUL      EEG    C29 H31 N3 O7 S1

RESIDUE   EEH     82
CONECT      O3     1 C31
CONECT      C31    3 O3   N3   C30
CONECT      N3     3 C31  C32  H3
CONECT      C32    4 N3  H321 H322 H323
CONECT      C30    4 C31  N2  H301 H302
CONECT      N2     3 C30  C20  C21
CONECT      C20    4 N2   C19 H201 H202
CONECT      C19    4 C20  N1  H191 H192
CONECT      C21    3 N2   O2   C22
CONECT      O2     1 C21
CONECT      C22    4 C21  C23  N1   H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      N1     3 C19  C22  C18
CONECT      C18    3 N1   O1   C17
CONECT      O1     1 C18
CONECT      C17    4 C18  C14 H171 H172
CONECT      C14    4 C17  C13  C15  H14
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C11 H161 H162
CONECT      C11    4 C12  C16  N    H11
CONECT      N      3 C11  C10  H
CONECT      C10    3 N    O    C9
CONECT      O      1 C10
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     3 C9   C1   S
CONECT      C1     3 C8   C    C2
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      S      2 C8   C7
CONECT      C7     3 S    C2   C6
CONECT      C2     3 C1   C7   C3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   HA
CONECT      H3     1 N3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H      1 N
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H6     1 C6
CONECT      HA     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    EEH             82
HETNAM     EEH N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]
HETNAM   2 EEH -3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxid
HETNAM   3 EEH anylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen
HETNAM   4 EEH -2-yl)ethanamide
FORMUL      EEH    C33 H40 N4 O4 S1

RESIDUE   EEJ     77
CONECT      C13    3 C12  C14  H52
CONECT      C17    3 C16  C12  H55
CONECT      C16    3 C17  C15  H54
CONECT      C15    3 C16  C14  N18
CONECT      C19    3 C20  C24  N25
CONECT      C20    3 C19  C21  H57
CONECT      C21    3 C20  C22  H58
CONECT      C22    3 C21  C23  CL1
CONECT      C23    3 C22  C24  H59
CONECT      C24    3 C19  C23  C26
CONECT      C11    3 C5   C10  H51
CONECT      C12    3 C13  C17  C10
CONECT      C34    3 N18  O35  O36
CONECT      C27    3 N25  N28  H61
CONECT      CL1    1 C22
CONECT      CL2    1 C9
CONECT      N3     3 C4   C32  H47
CONECT      C4     4 N3   C5   C6   H48
CONECT      C5     3 C11  C4   N7
CONECT      C6     4 C4   C38  H50  H49
CONECT      N7     2 C5   N8
CONECT      N8     2 N7   C9
CONECT      C9     3 CL2  N8   C10
CONECT      C10    3 C11  C12  C9
CONECT      C14    3 C13  C15  H53
CONECT      N18    3 C15  C34  H56
CONECT      N25    3 C19  C27  N30
CONECT      C26    3 C24  C31  H60
CONECT      N28    2 C27  N29
CONECT      N29    2 N28  N30
CONECT      N30    2 N25  N29
CONECT      C31    3 C26  C32  H62
CONECT      C32    3 N3   C31  O33
CONECT      O33    1 C32
CONECT      O35    1 C34
CONECT      O36    2 C34  C37
CONECT      C37    4 O36  H64  H63  H65
CONECT      C38    4 C6   C39  C43  H66
CONECT      C39    4 C38  C40  H68  H67
CONECT      C40    4 C39  C41  H70  H69
CONECT      C41    4 C40  N42  H72  H71
CONECT      N42    3 C41  C43  C44
CONECT      C43    4 C38  N42  H73  H74
CONECT      C44    3 N42  O45  C46
CONECT      O45    1 C44
CONECT      C46    4 C44  H75  H77  H76
CONECT      H52    1 C13
CONECT      H55    1 C17
CONECT      H54    1 C16
CONECT      H57    1 C20
CONECT      H58    1 C21
CONECT      H59    1 C23
CONECT      H51    1 C11
CONECT      H61    1 C27
CONECT      H47    1 N3
CONECT      H48    1 C4
CONECT      H50    1 C6
CONECT      H49    1 C6
CONECT      H53    1 C14
CONECT      H56    1 N18
CONECT      H60    1 C26
CONECT      H62    1 C31
CONECT      H64    1 C37
CONECT      H63    1 C37
CONECT      H65    1 C37
CONECT      H66    1 C38
CONECT      H68    1 C39
CONECT      H67    1 C39
CONECT      H70    1 C40
CONECT      H69    1 C40
CONECT      H72    1 C41
CONECT      H71    1 C41
CONECT      H73    1 C43
CONECT      H74    1 C43
CONECT      H75    1 C46
CONECT      H77    1 C46
CONECT      H76    1 C46
END   
HET    EEJ             77
HETNAM     EEJ methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({
HETNAM   2 EEJ (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoy
HETNAM   3 EEJ l}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
FORMUL      EEJ    C31 H31 Cl2 N9 O4

RESIDUE   EEK     24
CONECT      C10    3 C09  N11  O13
CONECT      C15    3 C06  C16  H1
CONECT      C02    3 C03  C16  CL1
CONECT      C03    3 C02  C05  CL4
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C15  C05  N07
CONECT      C08    3 C09  N07  O14
CONECT      C09    4 C10  C08  H3   H4
CONECT      C16    3 C15  C02  H5
CONECT      N07    3 C06  C08  H6
CONECT      N11    3 C10  O12  H7
CONECT      O12    2 N11  H8
CONECT      O13    1 C10
CONECT      O14    1 C08
CONECT      CL1    1 C02
CONECT      CL4    1 C03
CONECT      H1     1 C15
CONECT      H2     1 C05
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C16
CONECT      H6     1 N07
CONECT      H7     1 N11
CONECT      H8     1 O12
END   
HET    EEK             24
HETNAM     EEK ~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
FORMUL      EEK    C9 H8 Cl2 N2 O3

RESIDUE   EEL     30
CONECT      C4     4 C3   C1   H1   H2
CONECT      C5     3 C6   N1   O1
CONECT      C6     4 C5   C7   C8   H3
CONECT      C7     4 C6   S1   H4   H5
CONECT      C8     4 C6   S2   H6   H7
CONECT      C9     3 C2   O2   O3
CONECT      N1     3 C5   C1   C2
CONECT      C3     4 C4   C2   H8   H9
CONECT      C1     4 C4   N1   H10  H11
CONECT      C2     4 C9   N1   C3   H12
CONECT      O1     1 C5
CONECT      S1     2 C7   H13
CONECT      S2     2 C8   H14
CONECT      O2     1 C9
CONECT      O3     2 C9   H15
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 S1
CONECT      H14    1 S2
CONECT      H15    1 O3
END   
HET    EEL             30
HETNAM     EEL (2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolid
HETNAM   2 EEL ine-2-carboxylic acid
FORMUL      EEL    C9 H15 N1 O3 S2

RESIDUE   EEM     50
CONECT      C2     3 N3   N1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  SE   H5' H5'A
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   SE   HG   HGA
CONECT      SE     3 C5'  CG   CE
CONECT      CE     4 SE   HE   HEA  HEB
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2' HO2'
CONECT      N9     3 C4   C1'  C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    EEM             50
HETSYN     EEM Se-ADENOSYLSELENOMETHIONINE
HETNAM     EEM [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-
HETNAM   2 EEM (6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-m
HETNAM   3 EEM ethyl-selanium
FORMUL      EEM    C15 H23 N6 O5 Se1 1+

RESIDUE   EEN     30
CONECT      F20    1 C8
CONECT      C8     4 F20  F23  C7   H81
CONECT      F23    1 C8
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H81    1 C8
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    EEN             30
HETSYN     EEN N-DIFLUOROACETYL-D-GALACTOSAMINE; 2-deoxy-2-[(difluoroa
HETSYN   2 EEN cetyl)amino]-alpha-D-galactose; 2-deoxy-2-[(difluoroace
HETSYN   3 EEN tyl)amino]-D-galactose; 2-deoxy-2-[(difluoroacetyl)amin
HETSYN   4 EEN o]-galactose
HETNAM     EEN 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactopyrano
HETNAM   2 EEN se
FORMUL      EEN    C8 H13 F2 N1 O6

RESIDUE   EEO     35
CONECT      N1     3 C4   C5   C9
CONECT      C4     4 N1   C1   C11  H1
CONECT      C5     4 N1   C6   H2   H3
CONECT      C6     4 C5   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C1   H8   H9
CONECT      C10    4 C2   C3   C9   H10
CONECT      C1     4 C4   C8   H11  H12
CONECT      C11    3 C4   O2   O3
CONECT      C2     4 C10  S1   H13  H14
CONECT      C3     4 C10  H15  H16  H17
CONECT      C9     3 N1   C10  O1
CONECT      O1     1 C9
CONECT      O2     1 C11
CONECT      O3     2 C11  H18
CONECT      S1     2 C2   H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 S1
END   
HET    EEO             35
HETNAM     EEO (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]azepane-2-ca
HETNAM   2 EEO rboxylic acid
FORMUL      EEO    C11 H19 N1 O3 S1

RESIDUE   EEP     24
CONECT      CG     4 CB   O1   CD1  CD2
CONECT      CB     4 CG   CA   H1   H2
CONECT      CA     4 CB   N    C    H3
CONECT      N      3 CA   H4   H
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     2 CG   H8
CONECT      CD1    4 CG   O2   H9   H10
CONECT      CD2    4 CG   H11  H12  H13
CONECT      O2     2 CD1  H14
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H      1 N
CONECT      H8     1 O1
CONECT      H9     1 CD1
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 O2
CONECT      OXT    2 C    H6
CONECT      H6     1 OXT
END   
HET    EEP             24
HETNAM     EEP (2S,4R)-2-amino-4,5-dihydroxy-4-methylpentanoic acid
FORMUL      EEP    C6 H13 N1 O4

RESIDUE   EEQ     30
CONECT      C8     4 F23  C7   H81  H82
CONECT      F23    1 C8
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    EEQ             30
HETSYN     EEQ 2-fluoranyl-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hy
HETSYN   2 EEQ droxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide; 
HETSYN   3 EEQ 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactose; 2-de
HETSYN   4 EEQ oxy-2-[(fluoroacetyl)amino]-D-galactose; 2-deoxy-2-[(fl
HETSYN   5 EEQ uoroacetyl)amino]-galactose
HETNAM     EEQ 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactopyranose
FORMUL      EEQ    C8 H14 F1 N1 O6

RESIDUE   EER     32
CONECT      N1     3 C4   C8   C3
CONECT      C4     4 N1   C5   C7   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   C1   H4   H5
CONECT      C7     3 C4   O1   O2
CONECT      C8     3 N1   C9   O3
CONECT      C10    4 C9   S1   H6   H7
CONECT      C1     4 C6   C3   H8   H9
CONECT      C2     4 C9   H10  H11  H12
CONECT      C3     4 N1   C1   H13  H14
CONECT      C9     4 C8   C10  C2   H15
CONECT      O1     1 C7
CONECT      O2     2 C7   H16
CONECT      O3     1 C8
CONECT      S1     2 C10  H17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 O2
CONECT      H17    1 S1
END   
HET    EER             32
HETNAM     EER (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2
HETNAM   2 EER -carboxylic acid
FORMUL      EER    C10 H17 N1 O3 S1

RESIDUE   EES     27
CONECT      CL1    1 CAP
CONECT      CAP    3 CL1  CAR  NAS
CONECT      CAR    3 CAP  CAJ  CAQ
CONECT      CAJ    3 CAR  CAN  HAJ
CONECT      CAN    3 CAJ  OAC  CAH
CONECT      OAC    2 CAN HOAC
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  NAL
CONECT      NAL    2 CAQ  NAS
CONECT      NAS    3 CAP  NAL  CAO
CONECT      CAO    3 NAS  CAF  CAG
CONECT      CAF    3 CAO  CAD  HAF
CONECT      CAD    3 CAF  CAM  HAD
CONECT      CAG    3 CAO  CAE  HAG
CONECT      CAE    3 CAG  CAM  HAE
CONECT      CAM    3 CAD  CAE  OAB
CONECT      OAB    2 CAM HOAB
CONECT      HAJ    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
END   
HET    EES             27
HETNAM     EES 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
FORMUL      EES    C13 H9 Cl1 N2 O2

RESIDUE   EET     58
CONECT      O4     2 C20  H1
CONECT      C20    3 O4   O3   C19
CONECT      O3     1 C20
CONECT      C19    4 C20  C18  H2   H3
CONECT      C18    4 C19  C17  H4   H5
CONECT      C17    4 C18  C16  H6   H7
CONECT      C16    3 C17  C15  H8
CONECT      C15    3 C16  C14  H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C11  H14
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    3 C11  C9   H18
CONECT      C9     3 C10  C8   H19
CONECT      C8     4 C9   C7   H20  H21
CONECT      C7     4 C8   O2   C6   H22
CONECT      O2     2 C7   H23
CONECT      C6     4 C7   C5   O1   H24
CONECT      C5     4 C6   C4   H25  H26
CONECT      C4     4 C5   C3   H27  H28
CONECT      C3     4 C4   C2   H29  H30
CONECT      C2     4 C3   C1   H31  H32
CONECT      C1     4 C2   H33  H34  H35
CONECT      O1     2 C6   H36
CONECT      H1     1 O4
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H14    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C7
CONECT      H23    1 O2
CONECT      H24    1 C6
CONECT      H25    1 C5
CONECT      H26    1 C5
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 O1
END   
HET    EET             58
HETNAM     EET (5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5
HETNAM   2 EET ,8,11-trienoic acid
FORMUL      EET    C20 H34 O4

RESIDUE   EEU     89
CONECT      C1     2 C2   C21
CONECT      C2     2 C1   C3
CONECT      C3     4 C2   O1   C4   C10
CONECT      O1     2 C3   H1
CONECT      C4     4 C3   C5   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   C14  H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C17  H10  H11
CONECT      C10    4 C3   C6   C11  C12
CONECT      C11    4 C10  H12  H13  H14
CONECT      C12    4 C10  C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C7   C13  C15  H19
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C20  H20
CONECT      C17    3 C9   C15  C18
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C18  O2   C20
CONECT      O2     2 C19  H22
CONECT      C20    3 C16  C19  H23
CONECT      C21    3 C1   C22  C23
CONECT      C22    3 C21  C24  H24
CONECT      C23    3 C21  C25  H25
CONECT      C24    3 C22  N1   C26
CONECT      C25    3 C23  N1   C27
CONECT      N1     2 C24  C25
CONECT      C26    4 C24  N2   H26  H27
CONECT      C27    4 C25  N3   H28  H29
CONECT      N2     3 C26  C28  C29
CONECT      N3     3 C27  C30  C31
CONECT      O3     1 C32
CONECT      O4     1 C33
CONECT      O5     2 C34  H32
CONECT      O6     2 C35  H33
CONECT      C28    4 N2   C32  H34  H35
CONECT      C29    4 N2   C33  H36  H37
CONECT      C30    4 N3   C34  H38  H39
CONECT      C31    4 N3   C35  H40  H41
CONECT      C32    3 O3   C28  O7
CONECT      C33    3 O4   C29  O8
CONECT      C34    3 O5   C30  O9
CONECT      C35    3 O6   C31  O10
CONECT      O7     2 C32  H42
CONECT      O8     2 C33  H43
CONECT      O9     1 C34
CONECT      O10    1 C35
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 O2
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H32    1 O5
CONECT      H33    1 O6
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 O7
CONECT      H43    1 O8
END   
HET    EEU             89
HETNAM     EEU ESTRADIOL-PYRIDINIUM TETRAACETIC ACID
FORMUL      EEU    C35 H41 N3 O10

RESIDUE   EEV     72
CONECT      C4     3 C5   N3   SBA
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAA    4 CBC  H2   H3   H4
CONECT      CAG    2 CBE  NAB
CONECT      CAI    3 CAJ  CBF  H5
CONECT      CAJ    3 CAI  CBK  H6
CONECT      CAK    3 C5   CBD  H7
CONECT      CAL    3 CBE  CBH  H8
CONECT      CAM    4 CAO  CBL  H9   H10
CONECT      CAN    4 CAP  CBL  H11  H12
CONECT      CAO    4 CAM  NBN  H13  H14
CONECT      CAP    4 CAN  NBN  H15  H16
CONECT      CAQ    4 CBB  OAZ  H17  H18
CONECT      CAR    4 CBM  NAX  H19  H20
CONECT      CAS    4 CBF  NBN  H21  H22
CONECT      CAT    4 CBD  CBP  H23  H24
CONECT      CAU    4 CBM  NBO  H25  H26
CONECT      CBB    3 CAQ  NAX  OAC
CONECT      CBC    3 CAA  CBF  CBH
CONECT      CBD    3 CAK  CAT  SBA
CONECT      CBE    3 CAG  CAL  NBO
CONECT      CBF    3 CAI  CAS  CBC
CONECT      CBH    3 CAL  CBC  CBK
CONECT      CBK    3 CAJ  CBH  NBO
CONECT      CBL    4 CAM  CAN  NAY  H27
CONECT      CBM    4 CAR  CAU  OAZ  H28
CONECT      CBP    4 CAT  FAD  FAE  FAF
CONECT      FAD    1 CBP
CONECT      FAE    1 CBP
CONECT      FAF    1 CBP
CONECT      NAB    1 CAG
CONECT      NAX    3 CAR  CBB  H29
CONECT      NAY    3 C6   CBL  H30
CONECT      NBN    3 CAO  CAP  CAS
CONECT      NBO    3 CAU  CBE  CBK
CONECT      OAC    1 CBB
CONECT      OAZ    2 CAQ  CBM
CONECT      SBA    2 C4   CBD
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAI
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAT
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CBL
CONECT      H28    1 CBM
CONECT      H29    1 NAX
CONECT      H30    1 NAY
END   
HET    EEV             72
HETNAM     EEV 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6
HETNAM   2 EEV -(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amin
HETNAM   3 EEV o}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
FORMUL      EEV    C29 H30 F3 N7 O2 S1

RESIDUE   EEW     49
CONECT      C4     4 C5   C3   N4   H1
CONECT      C5     4 C4   C6   N5   H2
CONECT      C6     4 C5   C7   O7   H3
CONECT      C11    4 C10  H4   H5   H6
CONECT      C7     3 C6   C2   H7
CONECT      C8     4 C9   C81  O7   H8
CONECT      C9     4 C8   C91  H9   H10
CONECT      C10    3 C11  N5   O10
CONECT      C3     4 C4   C2   H11  H12
CONECT      C91    4 C9   H13  H14  H15
CONECT      C81    4 C8   C82  H16  H17
CONECT      C82    4 C81  H18  H19  H20
CONECT      O7     2 C6   C8
CONECT      C2     3 C7   C3   P
CONECT      P      4 C2   OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H21
CONECT      OP3    2 P    CP1
CONECT      CP1    4 OP3  H22  H23  H24
CONECT      N4     3 C4   H25  H26
CONECT      N5     3 C5   C10  H28
CONECT      O10    1 C10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C91
CONECT      H14    1 C91
CONECT      H15    1 C91
CONECT      H16    1 C81
CONECT      H17    1 C81
CONECT      H18    1 C82
CONECT      H19    1 C82
CONECT      H20    1 C82
xxCONECT      H21    1 OP2
CONECT      H22    1 CP1
CONECT      H23    1 CP1
CONECT      H24    1 CP1
CONECT      H25    1 N4
CONECT      H26    1 N4
CONECT      H28    1 N5
END   
HET    EEW             49
HETNAM     EEW [(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yl
HETNAM   2 EEW oxy-cyclohexen-1-yl]-methoxy-phosphinic acid
FORMUL      EEW    C14 H27 N2 O5 P1

RESIDUE   EEX     36
CONECT      N1     3 C7   C8   C11
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   C9
CONECT      C7     4 N1   C5   C10  H2
CONECT      C8     4 N1   C9   H3   H4
CONECT      C10    3 C7   O1   O2
CONECT      C13    4 C12  S1   H5   H6
CONECT      C1     3 C6   C2   H7
CONECT      C11    3 N1   C12  O3
CONECT      C12    4 C13  C11  C14  H8
CONECT      C14    4 C12  H9   H10  H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C9     4 C6   C8   H14  H15
CONECT      O1     2 C10  H16
CONECT      O2     1 C10
CONECT      O3     1 C11
CONECT      S1     2 C13  H17
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O1
CONECT      H17    1 S1
END   
HET    EEX             36
HETNAM     EEX (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro
HETNAM   2 EEX -1H-isoquinoline-1-carboxylic acid
FORMUL      EEX    C14 H17 N1 O3 S1

RESIDUE   EEY     27
CONECT      C10    3 N12  C04  O11
CONECT      N12    3 C10  C13  H1
CONECT      C13    3 N12  C14  C18
CONECT      C15    3 C14  N16  H2
CONECT      C17    3 C18  N16  H3
CONECT      C01    3 C02  C06  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  CL1
CONECT      C04    3 C10  C03  C05
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C01  C05  N07
CONECT      C14    3 C13  C15  H7
CONECT      C18    3 C13  C17  H8
CONECT      N07    3 C06  O08  O09
CONECT      N16    2 C15  C17
CONECT      O08    1 N07
CONECT      O09    1 N07
CONECT      O11    1 C10
CONECT      CL1    1 C03
CONECT      H1     1 N12
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C14
CONECT      H8     1 C18
END   
HET    EEY             27
HETNAM     EEY 2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
FORMUL      EEY    C12 H8 Cl1 N3 O3

RESIDUE   EEZ     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL8
CONECT      C3     3 C2   N4   O7
CONECT      C11    3 C12  C16  C10
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C11  C15  H6
CONECT      C17    4 C10  H7   H8   H9
CONECT      C18    3 C20  N9   O19
CONECT      C20    4 C18  C21  H10  H11
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  S27
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C21  C25  H15
CONECT      C28    4 C29  S27  H16  H17
CONECT      C29    4 C28  H18  H19  H20
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H21
CONECT      C6     3 C1   C5   N9
CONECT      O7     2 C3   C10
CONECT      CL8    1 C2
CONECT      N9     3 C18  C6   H22
CONECT      C10    4 C11  C17  O7   H23
CONECT      O19    1 C18
CONECT      S27    4 C24  C28  O30  O31
CONECT      O30    1 S27
CONECT      O31    1 S27
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C5
CONECT      H22    1 N9
CONECT      H23    1 C10
END   
HET    EEZ             54
HETNAM     EEZ ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-y
HETNAM   2 EEZ l]-2-(4-ethylsulfonylphenyl)ethanamide
FORMUL      EEZ    C23 H23 Cl1 N2 O4 S1

RESIDUE   EF0     32
CONECT      N1     3 C6   C2   C3
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C10  C1   H3
CONECT      C6     3 N1   C7   O1
CONECT      C7     4 C6   C8   C9   H4
CONECT      C8     4 C7   S1   H5   H6
CONECT      C10    3 C5   O2   O3
CONECT      C1     4 C5   C2   H7   H8
CONECT      C2     4 N1   C1   H9   H10
CONECT      C3     4 N1   C4   H11  H12
CONECT      C9     4 C7   H13  H14  H15
CONECT      O1     1 C6
CONECT      O2     2 C10  H16
CONECT      O3     1 C10
CONECT      S1     2 C8   H17
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O2
CONECT      H17    1 S1
END   
HET    EF0             32
HETNAM     EF0 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carb
HETNAM   2 EF0 oxylic acid
FORMUL      EF0    C10 H17 N1 O3 S1

RESIDUE   EF1     64
CONECT      O23    1 C21
CONECT      C21    3 O23  O22  C20
CONECT      O22    2 C21  H1
CONECT      C20    4 C21  C24  C17  H2
CONECT      C24    4 C20  C25  H3   H4
CONECT      C25    4 C24  C26  H5   H6
CONECT      C26    4 C25  C27  H7   H8
CONECT      C27    4 C26  C28  H9   H10
CONECT      C28    4 C27  N29  H11  H12
CONECT      N29    3 C28  H13  H15
CONECT      C17    4 C20  P13  H16  H17
CONECT      P13    4 C17  O18  O19  C12
CONECT      O18    1 P13
CONECT      O19    2 P13  H18
CONECT      C12    4 P13  C14  N10  H19
CONECT      C14    4 C12  C16  C15  H20
CONECT      C16    4 C14  H21  H22  H23
CONECT      C15    4 C14  H24  H25  H26
CONECT      N10    3 C12  C9   H27
CONECT      C9     3 N10  O11  C8
CONECT      O11    1 C9
CONECT      C8     4 C9   C7   H28  H29
CONECT      C7     4 C8   C1   H30  H31
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H32
CONECT      C2     3 C1   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C4     3 C3   C5   H35
CONECT      C5     3 C6   C4   H36
CONECT      H1     1 O22
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 N29
CONECT      H15    1 N29
CONECT      H16    1 C17
CONECT      H17    1 C17
xxCONECT      H18    1 O19
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 N10
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C6
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C4
CONECT      H36    1 C5
END   
HET    EF1             64
HETSYN     EF1 EF6265
HETNAM     EF1 (2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenyl
HETNAM   2 EF1 propanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid
FORMUL      EF1    C21 H35 N2 O5 P1

RESIDUE   EF2     29
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C08
CONECT      N03    3 C02  C04  H03
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C02  C07  N09  H08
CONECT      N09    3 C08  C3   C4
CONECT      C11    3 C12  C20  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C4
CONECT      C14    3 C13  C19  C3
CONECT      O16    1 C4
CONECT      O18    1 C3
CONECT      C19    3 C14  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C3     3 N09  C14  O18
CONECT      C4     3 N09  C13  O16
CONECT      H03    1 N03
CONECT      H08    1 C08
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    EF2             29
HETNAM     EF2 S-Thalidomide
FORMUL      EF2    C13 H10 N2 O4

RESIDUE   EF3     60
CONECT      C1     3 C2   N5   C14
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   C16
CONECT      C4     3 N3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     3 C7   C11  C22
CONECT      C7     3 C6   C8   O17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C10  C13  N15
CONECT      C13    3 C2   C12  H13
CONECT      C14    3 C1   N15  C26
CONECT      N15    2 C12  C14
CONECT      C16    4 N3   H16 H16A H16B
CONECT      O17    2 C7   C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C31  C32
CONECT      C22    4 C6   F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C26    3 C14  N27  H26
CONECT      N27    2 C26 HN27
CONECT      C28    4 N29  C32  H28 H28A
CONECT      N29    3 C28  C30  C33
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 N21  C30  H31 H31A
CONECT      C32    4 N21  C28  H32 H32A
CONECT      C33    4 N29  H33 H33A H33B
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    EF3             60
HETNAM     EF3 (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy
HETNAM   2 EF3 ]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4
HETNAM   3 EF3 -yl)methanimine
FORMUL      EF3    C23 H27 F3 N6 O1

RESIDUE   EF4    129
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   O2   H4
CONECT      C1A    4 C10  H5   H6   H7
CONECT      C10    4 C1A  C11  C8   H8
CONECT      C11    4 C10  C12  O37  H9
CONECT      C12    4 C11  C1B  C13  H10
CONECT      C1B    4 C12  H11  H12  H13
CONECT      O37    2 C11  C36
CONECT      C36    3 O37  O36  C35
CONECT      O36    1 C36
CONECT      C35    3 C36  C34  H14
CONECT      C34    3 C35  C33  H15
CONECT      C33    4 C34  C3B  C32  H16
CONECT      C3B    4 C33  H17  H18  H19
CONECT      C32    4 C33  O32  C31  H20
CONECT      O32    2 C32  H21
CONECT      C31    4 C32  C3A  C30  H22
CONECT      C3A    4 C31  H23  H24  H25
CONECT      C30    3 C31  O30  C29
CONECT      O30    1 C30
CONECT      C29    4 C30  C2D  C28  H26
CONECT      C2D    4 C29  H27  H28  H29
CONECT      C28    4 C29  O28  C27  H30
CONECT      O28    2 C28  H31
CONECT      C27    4 C28  C2C  C26  H32
CONECT      C2C    4 C27  H33  H34  H35
CONECT      C26    3 C27  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C2B  C24  H36
CONECT      C2B    4 C25  H37  H38  H39
CONECT      C24    4 C25  O24  C23  H40
CONECT      O24    2 C24  H41
CONECT      C23    4 C24  C2A  C22  H42
CONECT      C2A    4 C23  H43  H44  H45
CONECT      C22    4 C23  C21  H46  H47
CONECT      C21    3 C22  C20  H48
CONECT      C20    3 C21  C19  H49
CONECT      C19    3 C20  C18  H50
CONECT      C18    3 C19  C17  H51
CONECT      C17    4 C18  C1C  C16  H52
CONECT      C1C    4 C17  C1D  H53  H54
CONECT      C1D    4 C1C  H55  H56  H57
CONECT      C16    4 C17  C15  H58  H59
CONECT      C15    4 C16  C13  H60  H61
CONECT      C13    4 C12  C15  O14  H62
CONECT      O14    2 C13  C8
CONECT      C8     4 C10  O14  O9   C7
CONECT      O9     2 C8   C4
CONECT      C7     4 C8   C6   H63  H64
CONECT      C6     4 C7   C5   H65  H66
CONECT      C5     4 C6   C51  C4   H67
CONECT      C51    4 C5   H68  H69  H70
CONECT      C4     4 O9   C5   C3   H71
CONECT      C3     4 C2   C4   H72  H73
CONECT      O2     2 C2   H74
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C1A
CONECT      H6     1 C1A
CONECT      H7     1 C1A
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C1B
CONECT      H12    1 C1B
CONECT      H13    1 C1B
CONECT      H14    1 C35
CONECT      H15    1 C34
CONECT      H16    1 C33
CONECT      H17    1 C3B
CONECT      H18    1 C3B
CONECT      H19    1 C3B
CONECT      H20    1 C32
CONECT      H21    1 O32
CONECT      H22    1 C31
CONECT      H23    1 C3A
CONECT      H24    1 C3A
CONECT      H25    1 C3A
CONECT      H26    1 C29
CONECT      H27    1 C2D
CONECT      H28    1 C2D
CONECT      H29    1 C2D
CONECT      H30    1 C28
CONECT      H31    1 O28
CONECT      H32    1 C27
CONECT      H33    1 C2C
CONECT      H34    1 C2C
CONECT      H35    1 C2C
CONECT      H36    1 C25
CONECT      H37    1 C2B
CONECT      H38    1 C2B
CONECT      H39    1 C2B
CONECT      H40    1 C24
CONECT      H41    1 O24
CONECT      H42    1 C23
CONECT      H43    1 C2A
CONECT      H44    1 C2A
CONECT      H45    1 C2A
CONECT      H46    1 C22
CONECT      H47    1 C22
CONECT      H48    1 C21
CONECT      H49    1 C20
CONECT      H50    1 C19
CONECT      H51    1 C18
CONECT      H52    1 C17
CONECT      H53    1 C1C
CONECT      H54    1 C1C
CONECT      H55    1 C1D
CONECT      H56    1 C1D
CONECT      H57    1 C1D
CONECT      H58    1 C16
CONECT      H59    1 C16
CONECT      H60    1 C15
CONECT      H61    1 C15
CONECT      H62    1 C13
CONECT      H63    1 C7
CONECT      H64    1 C7
CONECT      H65    1 C6
CONECT      H66    1 C6
CONECT      H67    1 C5
CONECT      H68    1 C51
CONECT      H69    1 C51
CONECT      H70    1 C51
CONECT      H71    1 C4
CONECT      H72    1 C3
CONECT      H73    1 C3
CONECT      H74    1 O2
END   
HET    EF4            129
HETNAM     EF4 oligomycin C
FORMUL      EF4    C45 H74 O10

RESIDUE   EF5     56
CONECT      C1     3 C22  N2   C5
CONECT      C3     3 N2   S4   N6
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  S16
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      C19    3 C20  C5   O21
CONECT      C20    3 C19  C28  C32
CONECT      C22    3 C1   C23  C27
CONECT      C23    3 C22  C24  H5
CONECT      C24    3 C23  C25  H6
CONECT      C25    3 C24  C26  H7
CONECT      C26    3 C25  C27  H8
CONECT      C27    3 C22  C26  H9
CONECT      C28    3 C20  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C31  H12
CONECT      N2     2 C1   C3
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   C19  S4
CONECT      N6     3 C3   C7   H13
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  H14  H15
CONECT      C10    3 C11  C15  C9
CONECT      S16    4 C13  O17  O18  C33
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      O21    1 C19
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C20  C31  H17
CONECT      C33    4 S16  C34  H18  H19
CONECT      C34    4 C33  H20  H21  H22
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C23
CONECT      H6     1 C24
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 N6
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C34
END   
HET    EF5             56
HETNAM     EF5 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbo
HETNAM   2 EF5 nyl)-1,3-thiazol-2-yl]ethanamide
FORMUL      EF5    C26 H22 N2 O4 S2

RESIDUE   EF6     36
CONECT      N      3 C    S    H1
CONECT      C      3 N    C1   C7
CONECT      O      1 S
CONECT      C1     3 C    C2   N1
CONECT      C10    3 C11  C9   H2
CONECT      C11    3 C10  C12  S1
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C8   H4
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   N1   H5
CONECT      C5     3 C2   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C    C6   H8
CONECT      C8     3 C13  C9   S
CONECT      C9     3 C10  C8   H9
CONECT      N1     3 C1   C4   H10
CONECT      N2     3 S1   H11  H12
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S
CONECT      S      4 N    O    C8   O3
CONECT      S1     4 C11  N2   O1   O2
CONECT      CL     1 C3
CONECT      H1     1 N
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 N2
END   
HET    EF6             36
HETSYN     EF6 Indisulam
HETNAM     EF6 N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide
FORMUL      EF6    C14 H12 Cl1 N3 O4 S2

RESIDUE   EF8     67
CONECT      C4     4 C5   C3   N4   H1
CONECT      C5     4 C4   C6   N5   H2
CONECT      C6     4 C5   C7   O7   H3
CONECT      C11    4 C10  H4   H5   H6
CONECT      C7     3 C6   C2   H7
CONECT      C8     4 C9   O7   C81  H8
CONECT      C9     4 C8   C91  H9   H10
CONECT      C10    3 C11  N5   O10
CONECT      C3     4 C4   C2   H11  H12
CONECT      N8     2 N7   H13
CONECT      N7     2 N8   N6
CONECT      N6     2 N7   C25
CONECT      C25    4 N6   C24  H14  H15
CONECT      C24    4 C25  C23  H16  H17
CONECT      C23    4 C24  C22  H18  H19
CONECT      C22    4 C23  C21  H20  H21
CONECT      C21    4 C22  C20  H22  H23
CONECT      C20    4 C21  OP3  H24  H25
CONECT      OP3    2 C20  P1
CONECT      P1     4 OP3  OP2  OP1  C2
CONECT      OP2    2 P1   H26
CONECT      OP1    1 P1
CONECT      C2     3 C7   C3   P1
CONECT      N4     3 C4   H27  H28
CONECT      N5     3 C5   C10  H30
CONECT      O10    1 C10
CONECT      O7     2 C6   C8
CONECT      C81    4 C8   C82  H31  H32
CONECT      C82    4 C81  H33  H34  H35
CONECT      C91    4 C9   H36  H37  H38
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N8
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
xxCONECT      H26    1 OP2
CONECT      H27    1 N4
CONECT      H28    1 N4
CONECT      H30    1 N5
CONECT      H31    1 C81
CONECT      H32    1 C81
CONECT      H33    1 C82
CONECT      H34    1 C82
CONECT      H35    1 C82
CONECT      H36    1 C91
CONECT      H37    1 C91
CONECT      H38    1 C91
END   
HET    EF8             67
HETNAM     EF8 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3
HETNAM   2 EF8 -yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimi
HETNAM   3 EF8 no-azanylidene-azanium
FORMUL      EF8    C19 H37 N5 O5 P1 1+

RESIDUE   EF9     32
CONECT      N1     3 C6   C2   C3
CONECT      C4     4 C5   C10  C3   H1
CONECT      C5     4 C4   C1   H2   H3
CONECT      C6     3 N1   C7   O1
CONECT      C7     4 C6   C8   C9   H4
CONECT      C8     4 C7   S1   H5   H6
CONECT      C10    3 C4   O2   O3
CONECT      C1     4 C5   C2   H7   H8
CONECT      C2     4 N1   C1   H9   H10
CONECT      C3     4 N1   C4   H11  H12
CONECT      C9     4 C7   H13  H14  H15
CONECT      O1     1 C6
CONECT      O2     2 C10  H16
CONECT      O3     1 C10
CONECT      S1     2 C8   H17
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O2
CONECT      H17    1 S1
END   
HET    EF9             32
HETNAM     EF9 (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3
HETNAM   2 EF9 -carboxylic acid
FORMUL      EF9    C10 H17 N1 O3 S1

RESIDUE   EFA     33
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAF
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  F5'  H5' H5'A
CONECT      F5'    1 C5'
CONECT      CAA    2 CAF  HAA
CONECT      CAF    2 C2   CAA
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CAA
END   
HET    EFA             33
HETNAM     EFA 5'-deoxy-2-ethynyl-5'-fluoroadenosine
FORMUL      EFA    C12 H12 F1 N5 O3

RESIDUE   EFB    129
CONECT      C1A    4 C10  H1   H2   H3
CONECT      C10    4 C1A  C11  C8   H4
CONECT      C11    4 C10  C12  O37  H5
CONECT      C12    4 C11  C1B  C13  H6
CONECT      C1B    4 C12  H7   H8   H9
CONECT      O37    2 C11  C36
CONECT      C36    3 O37  O36  C35
CONECT      O36    1 C36
CONECT      C35    3 C36  C34  H10
CONECT      C34    3 C35  C33  H11
CONECT      C33    4 C34  C3B  C32  H12
CONECT      C3B    4 C33  H13  H14  H15
CONECT      C32    4 C33  O32  C31  H16
CONECT      O32    2 C32  H17
CONECT      C31    4 C32  C3A  C30  H18
CONECT      C3A    4 C31  H19  H20  H21
CONECT      C30    3 C31  O30  C29
CONECT      O30    1 C30
CONECT      C29    4 C30  C2D  C28  H22
CONECT      C2D    4 C29  H23  H24  H25
CONECT      C28    4 C29  O28  C27  H26
CONECT      O28    2 C28  H27
CONECT      C27    4 C28  C2C  C26  H28
CONECT      C2C    4 C27  H29  H30  H31
CONECT      C26    3 C27  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C2B  O25  C24
CONECT      C2B    4 C25  H32  H33  H34
CONECT      O25    2 C25  H35
CONECT      C24    4 C25  O24  C23  H36
CONECT      O24    2 C24  H37
CONECT      C23    4 C24  C2A  C22  H38
CONECT      C2A    4 C23  H39  H40  H41
CONECT      C22    4 C23  C21  H42  H43
CONECT      C21    3 C22  C20  H44
CONECT      C20    3 C21  C19  H45
CONECT      C19    3 C20  C18  H46
CONECT      C18    3 C19  C17  H47
CONECT      C17    4 C18  C1C  C16  H48
CONECT      C1C    4 C17  C1D  H49  H50
CONECT      C1D    4 C1C  H51  H52  H53
CONECT      C16    4 C17  C15  H54  H55
CONECT      C15    4 C16  C13  H56  H57
CONECT      C13    4 C12  C15  O14  H58
CONECT      O14    2 C13  C8
CONECT      C8     4 C10  O14  O9   C7
CONECT      O9     2 C8   C4
CONECT      C7     3 C8   O7   C6
CONECT      O7     1 C7
CONECT      C6     4 C7   C5   H59  H60
CONECT      C5     4 C6   C51  C4   H61
CONECT      C51    4 C5   H62  H63  H64
CONECT      C4     4 O9   C5   C3   H65
CONECT      C3     4 C4   C2   H66  H67
CONECT      C2     4 C3   C1   O2   H68
CONECT      C1     4 C2   H69  H70  H71
CONECT      O2     2 C2   H72
CONECT      H1     1 C1A
CONECT      H2     1 C1A
CONECT      H3     1 C1A
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C1B
CONECT      H8     1 C1B
CONECT      H9     1 C1B
CONECT      H10    1 C35
CONECT      H11    1 C34
CONECT      H12    1 C33
CONECT      H13    1 C3B
CONECT      H14    1 C3B
CONECT      H15    1 C3B
CONECT      H16    1 C32
CONECT      H17    1 O32
CONECT      H18    1 C31
CONECT      H19    1 C3A
CONECT      H20    1 C3A
CONECT      H21    1 C3A
CONECT      H22    1 C29
CONECT      H23    1 C2D
CONECT      H24    1 C2D
CONECT      H25    1 C2D
CONECT      H26    1 C28
CONECT      H27    1 O28
CONECT      H28    1 C27
CONECT      H29    1 C2C
CONECT      H30    1 C2C
CONECT      H31    1 C2C
CONECT      H32    1 C2B
CONECT      H33    1 C2B
CONECT      H34    1 C2B
CONECT      H35    1 O25
CONECT      H36    1 C24
CONECT      H37    1 O24
CONECT      H38    1 C23
CONECT      H39    1 C2A
CONECT      H40    1 C2A
CONECT      H41    1 C2A
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C21
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C18
CONECT      H48    1 C17
CONECT      H49    1 C1C
CONECT      H50    1 C1C
CONECT      H51    1 C1D
CONECT      H52    1 C1D
CONECT      H53    1 C1D
CONECT      H54    1 C16
CONECT      H55    1 C16
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C13
CONECT      H59    1 C6
CONECT      H60    1 C6
CONECT      H61    1 C5
CONECT      H62    1 C51
CONECT      H63    1 C51
CONECT      H64    1 C51
CONECT      H65    1 C4
CONECT      H66    1 C3
CONECT      H67    1 C3
CONECT      H68    1 C2
CONECT      H69    1 C1
CONECT      H70    1 C1
CONECT      H71    1 C1
CONECT      H72    1 O2
END   
HET    EFB            129
HETNAM     EFB oligomycin B
FORMUL      EFB    C45 H72 O12

RESIDUE   EFC     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   F2   H21  H22
CONECT      F2     1 C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HXT    1 OXT
END   
HET    EFC             21
HETNAM     EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE
FORMUL      EFC    C5 H10 F1 N1 O2 S2

RESIDUE   EFD     77
CONECT      C10    4 N09  C12  H1   H2
CONECT      C11    4 N09  C14  C15  H3
CONECT      C01    3 C02  C06  C21
CONECT      C02    3 C01  C03  H4
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  F22
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C10  C11  C07
CONECT      C12    4 C10  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C11  C13  C23  H11
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  N24
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C15  C19  H15
CONECT      C21    4 C01  H16  H17  H18
CONECT      F22    1 C05
CONECT      C23    3 C14  O30  N31
CONECT      N24    3 C18  C25  H19
CONECT      C25    4 N24  C26  C29  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 C26  C28  H23  H24
CONECT      C28    4 C27  C29  H25  H26
CONECT      C29    4 C25  C28  H27  H28
CONECT      O30    1 C23
CONECT      N31    3 C23  C32  H29
CONECT      C32    3 N31  C33  C37
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  C38
CONECT      C36    3 C35  C37  H31
CONECT      C37    3 C32  C36  H32
CONECT      C38    4 C35  H33  H34  H35
CONECT      C39    4 C34  F40  F41  F42
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      F42    1 C39
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 N31
CONECT      H30    1 C33
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C38
END   
HET    EFD             77
HETSYN     EFD (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-me
HETSYN   2 EFD thylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)
HETSYN   3 EFD phenyl]piperidine-3-carboxamide
HETNAM     EFD avacopan
FORMUL      EFD    C33 H35 F4 N3 O2

RESIDUE   EFE     36
CONECT      C1     3 O1   C2   C6
CONECT      N1     3 FE3  C12  C14
CONECT      O1     2 C1   FE3
CONECT      S1     2 C12  C13
CONECT      C2     3 C1   C3   H2
CONECT      N2     4 FE3  C15  C17  C18
CONECT      S2     2 C15  C16
CONECT      C3     3 C2   C4   H3
CONECT      FE3    4 N1   O1   N2   O21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 N1   S1   C6
CONECT      C13    4 S1   C14  H13 H13A
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 N2   S2   C14  H15
CONECT      C16    4 S2   C17  H16 H16A
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2   H18 H18A H18B
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 FE3  C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    EFE             36
HETNAM     EFE ENANTIO-PYOCHELIN FE(III)
FORMUL      EFE    C14 H14 Fe1 N2 O3 S2 2+

RESIDUE   EFF     33
CONECT      N1     3 C7   C2   C3
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C1   H3
CONECT      C6     3 C5   N2   O2
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   C10  C9   H4
CONECT      C10    4 C8   H5   H6   H7
CONECT      C1     4 C5   C2   H8   H9
CONECT      C2     4 N1   C1   H10  H11
CONECT      C3     4 N1   C4   H12  H13
CONECT      C9     4 C8   S1   H14  H15
CONECT      N2     3 C6   H16  H17
CONECT      O1     1 C7
CONECT      O2     1 C6
CONECT      S1     2 C9   H18
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H18    1 S1
END   
HET    EFF             33
HETNAM     EFF 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carb
HETNAM   2 EFF oxamide
FORMUL      EFF    C10 H18 N2 O2 S1

RESIDUE   EFG     39
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C10
CONECT      C10    3 N2   C9   H9
CONECT      C9     3 C10  N3   H10
CONECT      N3     3 C2   C9   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  F    C3'  H2'
CONECT      F      1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H1     1 N1
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    EFG             39
HETSYN     EFG 2'-F-N2,3-etheno-2'-deoxyarabinoguanosine
HETNAM     EFG 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETNAM   2 EFG yl)-1H-imidazo[2,1-b]purin-4(5H)-one
FORMUL      EFG    C12 H13 F1 N5 O7 P1

RESIDUE   EFK      4
CONECT      MO     2 OT1  OT2
CONECT      OT1    1 MO
CONECT      OT2    2 MO   H1
CONECT      H1     1 OT2
END   
HET    EFK              4
HETNAM     EFK oxidanyl(oxidanylidene)molybdenum
FORMUL      EFK    H1 Mo1 O2

RESIDUE   EFL     43
CONECT      CAZ    4 OAY  H1   H2   H3
CONECT      OAY    2 CAZ  CAW
CONECT      CAW    3 OAY  CAV  CAR
CONECT      CAV    3 CAW  CAU  H4
CONECT      CAU    3 CAV  CAT  H5
CONECT      CAT    3 CAU  BR   CAS
CONECT      BR     1 CAT
CONECT      CAS    3 CAT  CAR  H6
CONECT      CAR    3 CAW  CAS  SAO
CONECT      SAO    4 CAR  OAP  OAQ  NAN
CONECT      OAP    1 SAO
CONECT      OAQ    1 SAO
CONECT      NAN    3 SAO  CAB  H7
CONECT      CAB    3 NAN  CAC  CAA
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    2 CAD  CAH
CONECT      CAH    4 OAG  CAL  CAM  CAI
CONECT      CAL    4 CAH  H9   H10  H11
CONECT      CAM    4 CAH  H12  H13  H14
CONECT      CAI    3 CAH  OAK  NAJ
CONECT      OAK    1 CAI
CONECT      NAJ    3 CAI  CAE  H15
CONECT      CAE    3 CAD  NAJ  CAF
CONECT      CAF    3 CAE  CAA  H16
CONECT      CAA    3 CAB  CAF  H17
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAV
CONECT      H5     1 CAU
CONECT      H6     1 CAS
CONECT      H7     1 NAN
CONECT      H8     1 CAC
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 NAJ
CONECT      H16    1 CAF
CONECT      H17    1 CAA
END   
HET    EFL             43
HETNAM     EFL 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzox
HETNAM   2 EFL azin-7-yl)-2-methoxybenzene-1-sulfonamide
FORMUL      EFL    C17 H17 Br1 N2 O5 S1

RESIDUE   EFM     47
CONECT      CBA    4 OAK  H1   H2   H3
CONECT      OAK    2 CBA  CAB
CONECT      CAB    3 OAK  CAA  CAC
CONECT      CAA    3 CAB  CAF  H4
CONECT      CAF    3 CAA  NAJ  CAE
CONECT      NAJ    3 CAF  CAI  H5
CONECT      CAI    3 NAJ  OAZ  CAH
CONECT      OAZ    1 CAI
CONECT      CAH    4 CAI  CAX  CAY  OAG
CONECT      CAX    4 CAH  H6   H7   H8
CONECT      CAY    4 CAH  H9   H10  H11
CONECT      OAG    2 CAH  CAE
CONECT      CAE    3 CAF  OAG  CAD
CONECT      CAD    3 CAE  CAC  H12
CONECT      CAC    3 CAB  CAD  NAL
CONECT      NAL    3 CAC  SAM  H13
CONECT      SAM    4 NAL  OAN  OAO  CAP
CONECT      OAN    1 SAM
CONECT      OAO    1 SAM
CONECT      CAP    3 SAM  CAU  CAQ
CONECT      CAU    3 CAP  CAT  H14
CONECT      CAT    3 CAU  BR   CAS
CONECT      BR     1 CAT
CONECT      CAS    3 CAT  CAR  H15
CONECT      CAR    3 CAS  CAQ  H16
CONECT      CAQ    3 CAP  CAR  OAV
CONECT      OAV    2 CAQ  CBB
CONECT      CBB    4 OAV  H17  H18  H19
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAA
CONECT      H5     1 NAJ
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAY
CONECT      H10    1 CAY
CONECT      H11    1 CAY
CONECT      H12    1 CAD
CONECT      H13    1 NAL
CONECT      H14    1 CAU
CONECT      H15    1 CAS
CONECT      H16    1 CAR
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CBB
END   
HET    EFM             47
HETNAM     EFM 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-d
HETNAM   2 EFM ihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
FORMUL      EFM    C18 H19 Br1 N2 O6 S1

RESIDUE   EFN     44
CONECT      CAZ    4 OAY  H1   H2   H3
CONECT      OAY    2 CAZ  CAT
CONECT      CAT    3 OAY  CAU  CAS
CONECT      CAU    3 CAT  CAV  H4
CONECT      CAV    3 CAU  CAW  H5
CONECT      CAW    3 CAV  BR   CAX
CONECT      BR     1 CAW
CONECT      CAX    3 CAW  CAS  H6
CONECT      CAS    3 CAT  CAX  SAP
CONECT      SAP    4 CAS  OAQ  OAR  NAO
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      NAO    3 SAP  CAC  H7
CONECT      CAC    3 NAO  CAD  CAB
CONECT      CAD    3 CAC  CAE  H8
CONECT      CAE    3 CAD  OAG  CAF
CONECT      OAG    2 CAE  CAH
CONECT      CAH    4 OAG  CAL  CAM  CAI
CONECT      CAL    4 CAH  H9   H10  H11
CONECT      CAM    4 CAH  H12  H13  H14
CONECT      CAI    3 CAH  OAK  NAJ
CONECT      OAK    1 CAI
CONECT      NAJ    3 CAI  CAF  H15
CONECT      CAF    3 CAE  NAJ  CAA
CONECT      CAA    3 CAF  CAB  H16
CONECT      CAB    3 CAC  CAA  OAN
CONECT      OAN    2 CAB  H17
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAU
CONECT      H5     1 CAV
CONECT      H6     1 CAX
CONECT      H7     1 NAO
CONECT      H8     1 CAD
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 NAJ
CONECT      H16    1 CAA
CONECT      H17    1 OAN
END   
HET    EFN             44
HETNAM     EFN 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-
HETNAM   2 EFN 1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
FORMUL      EFN    C17 H17 Br1 N2 O6 S1

RESIDUE   EFO    130
CONECT      C1A    4 C10  H1   H2   H3
CONECT      C10    4 C1A  C11  C8   H4
CONECT      C11    4 C10  C12  O37  H5
CONECT      C12    4 C11  C1B  C13  H6
CONECT      C1B    4 C12  H7   H8   H9
CONECT      O37    2 C11  C36
CONECT      C36    3 O37  O36  C35
CONECT      O36    1 C36
CONECT      C35    3 C36  C34  H10
CONECT      C34    3 C35  C33  H11
CONECT      C33    4 C34  C3B  C32  H12
CONECT      C3B    4 C33  H13  H14  H15
CONECT      C32    4 C33  O32  C31  H16
CONECT      O32    2 C32  H17
CONECT      C31    4 C32  C3A  C30  H18
CONECT      C3A    4 C31  H19  H20  H21
CONECT      C30    3 C31  O30  C29
CONECT      O30    1 C30
CONECT      C29    4 C30  C2D  C28  H22
CONECT      C2D    4 C29  H23  H24  H25
CONECT      C28    4 C29  O28  C27  H26
CONECT      O28    2 C28  H27
CONECT      C27    4 C28  C2C  C26  H28
CONECT      C2C    4 C27  H29  H30  H31
CONECT      C26    3 C27  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C2B  O25  C24
CONECT      C2B    4 C25  H32  H33  H34
CONECT      O25    2 C25  H35
CONECT      C24    4 C25  O24  C23  H36
CONECT      O24    2 C24  H37
CONECT      C23    4 C24  C2A  C22  H38
CONECT      C2A    4 C23  H39  H40  H41
CONECT      C22    4 C23  C21  H42  H43
CONECT      C21    3 C22  C20  H44
CONECT      C20    3 C21  C19  H45
CONECT      C19    3 C20  C18  H46
CONECT      C18    3 C19  C17  H47
CONECT      C17    4 C18  C1C  C16  H48
CONECT      C1C    4 C17  C1D  H49  H50
CONECT      C1D    4 C1C  H51  H52  H53
CONECT      C16    4 C17  C15  H54  H55
CONECT      C15    4 C16  C13  H56  H57
CONECT      C13    4 C12  C15  O14  H58
CONECT      O14    2 C13  C8
CONECT      C8     4 C10  O14  O9   C7
CONECT      O9     2 C8   C4
CONECT      C7     4 C8   C6   H59  H60
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C51  C4   H63
CONECT      C51    4 C5   H64  H65  H66
CONECT      C4     4 O9   C5   C3   H67
CONECT      C3     4 C4   C2   H68  H69
CONECT      C2     4 C3   C1   O2   H70
CONECT      C1     4 C2   H71  H72  H73
CONECT      O2     2 C2   H74
CONECT      H1     1 C1A
CONECT      H2     1 C1A
CONECT      H3     1 C1A
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C1B
CONECT      H8     1 C1B
CONECT      H9     1 C1B
CONECT      H10    1 C35
CONECT      H11    1 C34
CONECT      H12    1 C33
CONECT      H13    1 C3B
CONECT      H14    1 C3B
CONECT      H15    1 C3B
CONECT      H16    1 C32
CONECT      H17    1 O32
CONECT      H18    1 C31
CONECT      H19    1 C3A
CONECT      H20    1 C3A
CONECT      H21    1 C3A
CONECT      H22    1 C29
CONECT      H23    1 C2D
CONECT      H24    1 C2D
CONECT      H25    1 C2D
CONECT      H26    1 C28
CONECT      H27    1 O28
CONECT      H28    1 C27
CONECT      H29    1 C2C
CONECT      H30    1 C2C
CONECT      H31    1 C2C
CONECT      H32    1 C2B
CONECT      H33    1 C2B
CONECT      H34    1 C2B
CONECT      H35    1 O25
CONECT      H36    1 C24
CONECT      H37    1 O24
CONECT      H38    1 C23
CONECT      H39    1 C2A
CONECT      H40    1 C2A
CONECT      H41    1 C2A
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C21
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C18
CONECT      H48    1 C17
CONECT      H49    1 C1C
CONECT      H50    1 C1C
CONECT      H51    1 C1D
CONECT      H52    1 C1D
CONECT      H53    1 C1D
CONECT      H54    1 C16
CONECT      H55    1 C16
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C13
CONECT      H59    1 C7
CONECT      H60    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C5
CONECT      H64    1 C51
CONECT      H65    1 C51
CONECT      H66    1 C51
CONECT      H67    1 C4
CONECT      H68    1 C3
CONECT      H69    1 C3
CONECT      H70    1 C2
CONECT      H71    1 C1
CONECT      H72    1 C1
CONECT      H73    1 C1
CONECT      H74    1 O2
END   
HET    EFO            130
HETSYN     EFO (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E
HETSYN   2 EFO ,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-
HETSYN   3 EFO 6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nona
HETSYN   4 EFO methyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-diox
HETSYN   5 EFO abicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,
HETSYN   6 EFO 9,13-trione
HETNAM     EFO Oligomycin A
FORMUL      EFO    C45 H74 O11

RESIDUE   EFP     47
CONECT      C1     4 N3   C32  C45  H1
CONECT      N3     3 C1   C4   C30
CONECT      C4     3 N3   C6   H4
CONECT      C6     3 C4   N7   N29
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 N7   C10  O28
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    3 C10  C14  C26
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  O19  C24
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      C24    3 C18  C26  H24
CONECT      C26    3 C13  C24  H26
CONECT      O28    1 C9
CONECT      N29    2 C6   C30
CONECT      C30    3 N3   N29  H30
CONECT      C32    4 C1   C35  H32 H32A
CONECT      C35    4 C32  N37  C45  H35
CONECT      N37    3 C35  C39 HN37
CONECT      C39    3 N37  C40  O44
CONECT      C40    4 C39  H40 H40A H40B
CONECT      O44    1 C39
CONECT      C45    4 C1   C35  H45 H45A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     HN37    1 N37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H45    1 C45
CONECT     H45A    1 C45
END   
HET    EFP             47
HETNAM     EFP N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-
HETNAM   2 EFP 2-(4-methoxyphenyl)acetamide
FORMUL      EFP    C18 H22 N4 O3

RESIDUE   EFQ     41
CONECT      C1     4 N1   C4   C5   H1
CONECT      N1     3 C1   C2   C3
CONECT      O1     2 C7   HO1
CONECT      C2     3 N1   C6   H2
CONECT      N2     2 C3   C6
CONECT      O2     1 C8
CONECT      C3     3 N1   N2   H3
CONECT      N3     3 C6   C8   HN3
CONECT      O3     2 C15  C16
CONECT      C4     4 C1   C7   H4   H4A
CONECT      C5     4 C1   C7   H5   H5A
CONECT      C6     3 C2   N2   N3
CONECT      C7     4 O1   C4   C5   H7
CONECT      C8     3 O2   N3   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 O3   C13  C14
CONECT      C16    4 O3   H16 H16A H16B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    EFQ             41
HETNAM     EFQ N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-m
HETNAM   2 EFQ ethoxyphenyl)acetamide
FORMUL      EFQ    C16 H19 N3 O3

RESIDUE   EFR     36
CONECT      N1     3 C6   C2   C3
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C10  C1   H3
CONECT      C6     3 N1   C7   O1
CONECT      C7     4 C6   C8   C9   H4
CONECT      C8     4 C7   S1   H5   H6
CONECT      C10    4 C5   C11  H7   H8
CONECT      C1     4 C5   C2   H9   H10
CONECT      C11    3 C10  N2   O2
CONECT      C2     4 N1   C1   H11  H12
CONECT      C3     4 N1   C4   H13  H14
CONECT      C9     4 C7   H15  H16  H17
CONECT      N2     3 C11  H18  H19
CONECT      O1     1 C6
CONECT      O2     1 C11
CONECT      S1     2 C8   H20
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 N2
CONECT      H19    1 N2
CONECT      H20    1 S1
END   
HET    EFR             36
HETNAM     EFR 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl
HETNAM   2 EFR ]ethanamide
FORMUL      EFR    C11 H20 N2 O2 S1

RESIDUE   EFS     14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C11    4 C12  O2  H111 H112
CONECT      O2     2 C11  P
CONECT      P      4 O2   O4   O1   O3
CONECT      O4     2 P    HO4
CONECT      O1     2 P    HO1
CONECT      O3     1 P
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      HO4    1 O4
xxCONECT      HO1    1 O1
END   
HET    EFS             14
HETNAM     EFS ETHYL DIHYDROGEN PHOSPHATE
FORMUL      EFS    C2 H7 O4 P1

RESIDUE   EFT     39
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   O14
CONECT      C3     3 C2   C9   H2
CONECT      C4     3 C1   C8   H3
CONECT      N5     3 N6   C9   H4
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C3   N5   C8
CONECT      C10    4 C7   C11  C12  H5
CONECT      C11    4 C10  C15  H6   H7
CONECT      C12    2 C10  N13
CONECT      N13    1 C12
CONECT      O14    2 C2   H8
CONECT      C15    4 C11  C16  C20  H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C15  C19  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 N5
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
END   
HET    EFT             39
HETNAM     EFT (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanen
HETNAM   2 EFT itrile
FORMUL      EFT    C16 H19 N3 O1

RESIDUE   EFU     52
CONECT      C1     3 C2   C4   C6
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C10  H1
CONECT      C4     3 C1   C9   H2
CONECT      O5     2 C2   H3
CONECT      C6     3 C1   N7   O8
CONECT      N7     3 C6   C21  C22
CONECT      O8     1 C6
CONECT      C9     3 C4   C10  C13
CONECT      C10    3 C3   C9   N11
CONECT      N11    3 C10  N12  H4
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    4 C13  C15  H5   H6
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C19  H7
CONECT      C17    3 C18  C19  H8
CONECT      C18    3 C17  C20  C29
CONECT      C19    3 C16  C17  H9
CONECT      C20    3 C15  C18  H10
CONECT      C21    4 N7   H11  H12  H13
CONECT      C22    4 N7   C23  H14  H15
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C27  H16
CONECT      C25    3 C26  C27  H17
CONECT      C26    3 C25  C28  H18
CONECT      C27    3 C24  C25  H19
CONECT      C28    3 C23  C26  H20
CONECT      C29    4 C18  H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 O5
CONECT      H4     1 N11
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    EFU             52
HETNAM     EFU N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indaz
HETNAM   2 EFU ole-5-carboxamide
FORMUL      EFU    C24 H23 N3 O2

RESIDUE   EFV     44
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C4   C8   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   N7   H5
CONECT      C8     3 C3   N7   O9
CONECT      O2     2 C1   C3
CONECT      N7     2 C6   C8
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H6   H7   H8
CONECT      C11    3 C5   C12  N16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C11  C15
CONECT      C17    4 C15  N18  H11  H12
CONECT      N18    3 C17  C19  C21
CONECT      C19    3 C14  N18  O20
CONECT      O20    1 C19
CONECT      C21    3 N18  C22  C25
CONECT      C22    3 C21  N23  H13
CONECT      N23    2 C22  N24
CONECT      N24    3 N23  C25  C26
CONECT      C25    3 C21  N24  H14
CONECT      C26    4 N24  C27  H15  H16
CONECT      C27    2 C26  N28
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C22
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
END   
HET    EFV             44
HETNAM     EFV {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-
HETNAM   2 EFV pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitril
HETNAM   3 EFV e
FORMUL      EFV    C19 H16 N6 O3

RESIDUE   EFW     31
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   C7   H2
CONECT      C16    3 C4   N15  H3
CONECT      C4     3 C5   C16  C2
CONECT      C7     3 C6   N15  N8
CONECT      C2     3 C4   N1   O3
CONECT      C10    4 C11  C9   H4   H5
CONECT      C11    4 C10  C12  H6   H7
CONECT      C14    4 C9   C12  H8   H9
CONECT      C9     4 C10  C14  N8   H10
CONECT      C12    4 C11  C14  O13  H11
CONECT      N15    2 C16  C7
CONECT      N1     3 C2   H12  H13
CONECT      N8     3 C7   C9   H14
CONECT      O3     1 C2
CONECT      O13    2 C12  H15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C16
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H14    1 N8
CONECT      H15    1 O13
END   
HET    EFW             31
HETNAM     EFW 6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carbo
HETNAM   2 EFW xamide
FORMUL      EFW    C11 H15 N3 O2

RESIDUE   EFX     31
CONECT      C      3 O    C1   O1
CONECT      O      2 C    H11
CONECT      C1     3 C    C14  C2
CONECT      C10    3 C11  C9   H6
CONECT      C11    3 C10  C4   H7
CONECT      C12    3 C13  C3   H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C1   C13  H10
CONECT      C2     3 C1   C3   H
CONECT      C3     3 C12  C2   C4
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   O2   O3
CONECT      C8     4 O2   H3   H4   H2
CONECT      C9     3 C10  C6   H5
CONECT      O1     1 C
CONECT      O2     2 C7   C8
CONECT      O3     1 C7
CONECT      H11    1 O
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H      1 C2
CONECT      H1     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H2     1 C8
CONECT      H5     1 C9
END   
HET    EFX             31
HETNAM     EFX 3-(3-methoxycarbonylphenyl)benzoic acid
FORMUL      EFX    C15 H12 O4

RESIDUE   EFY     60
CONECT      C7     3 C8   C6   H1
CONECT      C25    3 C24  C26  H2
CONECT      C8     3 C7   C9   H3
CONECT      C24    3 C25  C23  H4
CONECT      C6     3 C7   C5   H5
CONECT      C26    3 C25  C27  H6
CONECT      C10    3 C9   C5   H7
CONECT      C30    3 C31  O29  H8
CONECT      C31    3 C30  C23  C27
CONECT      C9     3 C8   C10  C11
CONECT      C23    3 C24  C31  C21
CONECT      C5     3 C6   C10  C2
CONECT      C27    3 C26  C31  N28
CONECT      C11    3 C9   N13  O12
CONECT      C21    3 C23  N20  O22
CONECT      C17    4 C18  C16  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C16    4 C17  C15  H13  H14
CONECT      C19    4 C18  C15  H15  H16
CONECT      C15    4 C16  C19  C14  N20
CONECT      C1     4 C2   H17  H18  H19
CONECT      C3     4 C2   H20  H21  H22
CONECT      C4     4 C2   H23  H24  H25
CONECT      C14    4 C15  N13  H26  H27
CONECT      C2     4 C5   C1   C3   C4
CONECT      N28    2 C27  O29
CONECT      N20    3 C21  C15  H28
CONECT      N13    3 C11  C14  H29
CONECT      O12    1 C11
CONECT      O22    1 C21
CONECT      O29    2 C30  N28
CONECT      H1     1 C7
CONECT      H2     1 C25
CONECT      H3     1 C8
CONECT      H4     1 C24
CONECT      H5     1 C6
CONECT      H6     1 C26
CONECT      H7     1 C10
CONECT      H8     1 C30
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 N20
CONECT      H29    1 N13
END   
HET    EFY             60
HETNAM     EFY N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2
HETNAM   2 EFY ,1-benzoxazole-4-carboxamide
FORMUL      EFY    C25 H29 N3 O3

RESIDUE   EFZ     30
CONECT      CL     1 C4
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      O1     1 C14
CONECT      O2     2 C7   C14
CONECT      N      3 C1   C14  HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O2   C6   C8   C13
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    4 C9   C11  C12 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C10  C11 H121 H122
CONECT      C13    4 F1   F2   F3   C7
CONECT      C14    3 O1   O2   N
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    EFZ             30
HETSYN     EFZ DMP-266; Efavirenz
HETNAM     EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4
HETNAM   2 EFZ -DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE
FORMUL      EFZ    C14 H9 Cl1 F3 N1 O2

RESIDUE   EG0     35
CONECT      N1     3 C6   C3   C2
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C10  C1   H3
CONECT      C6     3 N1   C7   O1
CONECT      C7     4 C6   C8   C9   H4
CONECT      C8     4 C7   S1   H5   H6
CONECT      C10    4 C5   C11  H7   H8
CONECT      O2     1 C11
CONECT      C11    3 C10  O2   O3
CONECT      O3     2 C11  H9
CONECT      C3     4 N1   C4   H10  H11
CONECT      C1     4 C5   C2   H12  H13
CONECT      C2     4 N1   C1   H14  H15
CONECT      O1     1 C6
CONECT      C9     4 C7   H16  H17  H18
CONECT      S1     2 C8   H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 O3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 S1
END   
HET    EG0             35
HETNAM     EG0 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl
HETNAM   2 EG0 ]ethanoic acid
FORMUL      EG0    C11 H19 N1 O3 S1

RESIDUE   EG1     50
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   O6   C15
CONECT      O6     1 C14
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    EG1             50
HETNAM     EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBON
HETNAM   2 EG1 YLBENZENESULFONAMIDE
FORMUL      EG1    C15 H24 N4 O6 S1

RESIDUE   EG2     43
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13 HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    EG2             43
HETNAM     EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
FORMUL      EG2    C13 H21 N3 O5 S1

RESIDUE   EG3     63
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   O6   C15
CONECT      O6     1 C14
CONECT      C15    4 C14  N4   C16  H15
CONECT      N4     3 C15 HN41 HN42
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    EG3             63
HETNAM     EG3 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAM
HETNAM   2 EG3 INOCARBONYLBENZENESULFONAMIDE
FORMUL      EG3    C22 H30 N4 O6 S1

RESIDUE   EG5     88
CONECT      C32    3 O5   C33  N4
CONECT      O5     1 C32
CONECT      C33    4 C32  H10  H11  H9
CONECT      CL     1 C15
CONECT      C15    3 CL   C19  C14
CONECT      C19    3 C15  C18  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C14  H4
CONECT      C14    3 C15  C16  C13
CONECT      C13    4 C14  C12  H5   H6
CONECT      C12    4 C13  N4   C11  H7
CONECT      N4     3 C32  C12  H8
CONECT      C11    3 C12  O4   N5
CONECT      O4     1 C11
CONECT      N5     3 C11  C30  C35
CONECT      C30    4 N5   C29  H12  H13
CONECT      C29    4 C30  C34  H15  H14
CONECT      C34    4 C29  C35  H17  H16
CONECT      C35    4 N5   C34  C31  C26
CONECT      C31    3 C35  O3   N3
CONECT      O3     1 C31
CONECT      N3     3 C31  C27  C10
CONECT      C26    3 C35  C28  H18
CONECT      C28    3 C26  C27  H19
CONECT      C27    4 N3   C28  C24  H20
CONECT      C24    4 C27  C9   H21  H22
CONECT      C9     4 C24  C10  H23  H24
CONECT      C10    4 N3   C9   C20  H25
CONECT      C20    3 C10  O6   N2
CONECT      O6     1 C20
CONECT      N2     3 C20  C22  C21
CONECT      C22    4 N2   C23  H27  H26
CONECT      C23    4 C22  C8   H28  H29
CONECT      C8     4 C23  C21  C7   H30
CONECT      C21    4 N2   C8   C25  H31
CONECT      C25    3 C21  O7   N1
CONECT      O7     1 C25
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C7   C5   H33
CONECT      C5     4 C6   C4   N1   H34
CONECT      C4     4 C5   C3   H35  H42
CONECT      C3     4 C4   C2   H38  H36
CONECT      C2     4 C3   N1   C1   H37
CONECT      N1     3 C25  C5   C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H39
CONECT      O1     1 C1
CONECT      H10    1 C33
CONECT      H11    1 C33
CONECT      H9     1 C33
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 N4
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H15    1 C29
CONECT      H14    1 C29
CONECT      H17    1 C34
CONECT      H16    1 C34
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C27
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 C10
CONECT      H27    1 C22
CONECT      H26    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C8
CONECT      H31    1 C21
CONECT      H32    1 C7
CONECT      H33    1 C6
CONECT      H34    1 C5
CONECT      H35    1 C4
CONECT      H42    1 C4
CONECT      H38    1 C3
CONECT      H36    1 C3
CONECT      H37    1 C2
CONECT      H39    1 O2
END   
HET    EG5             88
HETNAM     EG5 (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-
HETNAM   2 EG5 1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-
HETNAM   3 EG5 oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,
HETNAM   4 EG5 2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diaza
HETNAM   5 EG5 tricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
FORMUL      EG5    C35 H40 Cl1 N5 O7

RESIDUE   EG6     38
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C10
CONECT      N03    3 C02  C04  H12
CONECT      C04    4 N03  C05  H1   C1
CONECT      C05    4 C04  O06  H2   H3
CONECT      O06    2 C05  H4
CONECT      C10    3 C02  C11  S25
CONECT      C11    3 C10  C12  N13
CONECT      C12    4 C11  H5   H6   H7
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  C15  S25
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  C23
CONECT      C19    4 C18  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      C23    3 C18  C24  H10
CONECT      C24    3 C15  C23  H11
CONECT      S25    2 C10  C14
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 O06
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      C1     3 C04  O2   O1
CONECT      O2     2 C1   H13
CONECT      O1     1 C1
CONECT      H12    1 N03
CONECT      H13    1 O2
END   
HET    EG6             38
HETNAM     EG6 N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-
HETNAM   2 EG6 5-yl}carbonyl)-L-serine
FORMUL      EG6    C15 H13 F3 N2 O4 S1

RESIDUE   EG7     60
CONECT      C7     3 C2   C9   C23
CONECT      C6     3 C12  C14  H40
CONECT      C1     3 C4   C2   H35
CONECT      C5     3 C3   C13  H39
CONECT      C4     3 C1   C10  H38
CONECT      C3     3 C5   C8   H37
CONECT      C2     3 C7   C1   H36
CONECT      C8     3 C3   C11  F32
CONECT      C9     3 C7   C10  F33
CONECT      C10    3 C4   C9   CL1
CONECT      C11    3 C8   C24  N25
CONECT      C12    3 C6   C21  N27
CONECT      C13    3 C5   N25  N29
CONECT      C14    3 C6   N26  N29
CONECT      C15    3 C20  O30  O31
CONECT      C16    4 C18  C20  H41  H42
CONECT      C17    4 C19  C20  H44  H43
CONECT      C18    4 C16  N28  H45  H46
CONECT      C19    4 C17  C22  N28  H47
CONECT      C20    4 C15  C16  C17  C24
CONECT      C21    4 C12  H49  H48  H50
CONECT      C22    4 C19  H51  H52  H53
CONECT      C23    4 C7   N28  H55  H54
CONECT      C24    4 C11  C20  H57  H56
CONECT      N25    2 C11  C13
CONECT      N26    2 C14  N27
CONECT      N27    3 C12  N26  H58
CONECT      N28    3 C18  C19  C23
CONECT      N29    3 C13  C14  H59
CONECT      O30    1 C15
CONECT      O31    2 C15  H60
CONECT      F32    1 C8
CONECT      F33    1 C9
CONECT      CL1    1 C10
CONECT      H40    1 C6
CONECT      H35    1 C1
CONECT      H39    1 C5
CONECT      H38    1 C4
CONECT      H37    1 C3
CONECT      H36    1 C2
CONECT      H41    1 C16
CONECT      H42    1 C16
CONECT      H44    1 C17
CONECT      H43    1 C17
CONECT      H45    1 C18
CONECT      H46    1 C18
CONECT      H47    1 C19
CONECT      H49    1 C21
CONECT      H48    1 C21
CONECT      H50    1 C21
CONECT      H51    1 C22
CONECT      H52    1 C22
CONECT      H53    1 C22
CONECT      H55    1 C23
CONECT      H54    1 C23
CONECT      H57    1 C24
CONECT      H56    1 C24
CONECT      H58    1 N27
CONECT      H59    1 N29
CONECT      H60    1 O31
END   
HET    EG7             60
HETNAM     EG7 (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluor
HETNAM   2 EG7 o-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methy
HETNAM   3 EG7 l)-2-methylpiperidine-4-carboxylic acid
FORMUL      EG7    C24 H26 Cl1 F2 N5 O2

RESIDUE   EG8     43
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  N03  H02
CONECT      N03    3 C02  C04  C12
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 N01  C04  H05
CONECT      N1'    2 C2'  C6'
CONECT      N11    2 C12  C16
CONECT      C12    3 N03  N11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  C17
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20 HN19
CONECT      C2'    3 N1'  C3'  H2'
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C3'  H22 H22A
CONECT      C3'    3 C2'  C22  C4'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    EG8             43
HETSYN     EG8 N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridi
HETSYN   2 EG8 n-3-yl)propan-1-amine
HETNAM     EG8 N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyri
HETNAM   2 EG8 din-3-yl)propan-1-amine
FORMUL      EG8    C17 H20 N6

RESIDUE   EGA     30
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      O5     2 C1   C5
CONECT      C7     4 C8   O1   H4A  H5A
CONECT      C8     4 C7   H6   H7   H8
CONECT      C1     4 C2   O5   O1   H1
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C7   C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C7
CONECT      H5A    1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    EGA             30
HETSYN     EGA ethyl beta-D-galactoside; ethyl D-galactoside; ethyl ga
HETSYN   2 EGA lactoside
HETNAM     EGA ethyl beta-D-galactopyranoside
FORMUL      EGA    C8 H16 O6

RESIDUE   EGB     39
CONECT      OAD    2 CAR  HAD
CONECT      CAR    3 OAD  CAI  CAG
CONECT      CAI    3 CAR  CAS  HAI
CONECT      CAG    3 CAR  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAS    3 CAI  CAH  CAT
CONECT      CAT    4 CAS  CAQ  NAM  HAT
CONECT      CAQ    3 CAT  CAN  CAP
CONECT      CAN    3 CAQ  OAC  CAJ
CONECT      OAC    1 CAN
CONECT      CAJ    4 CAN  CAU HAJ1 HAJ2
CONECT      CAU    4 CAJ  CAA  CAB  CAK
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAB    4 CAU HAB1 HAB2 HAB3
CONECT      CAK    4 CAU  CAP HAK1 HAK2
CONECT      CAP    3 CAQ  CAK  NAL
CONECT      NAL    3 CAP  CAO  HAL
CONECT      CAO    3 NAL  SAE  NAM
CONECT      SAE    1 CAO
CONECT      NAM    3 CAT  CAO  HAM
CONECT      HAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAT    1 CAT
CONECT      HAM    1 NAM
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAL    1 NAL
END   
HET    EGB             39
HETNAM     EGB (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,
HETNAM   2 EGB 7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE
FORMUL      EGB    C16 H18 N2 O2 S1

RESIDUE   EGC    100
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4  H31A  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 C15  O13 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      C17    4 C18  O16 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      C20    4 C21  O19 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      C23    4 C24  O22 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      C26    4 C27  O25 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      C29    3 C30  C34  O28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C32  C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    4 C35  C39 H381 H382
CONECT      C39    4 C38  C40  C41  C42
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C39 H421 H422 H423
CONECT      O13    2 C12  C14
CONECT      O16    2 C15  C17
CONECT      O19    2 C18  C20
CONECT      O22    2 C21  C23
CONECT      O25    2 C24  C26
CONECT      O28    2 C27  C29
CONECT      H1     1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    EGC            100
HETSYN     EGC TRITON X-100
HETNAM     EGC 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL
HETNAM   2 EGC )-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHO
HETNAM   3 EGC XY]-ETHOX Y}-ETHOXY)-ETHANOL
FORMUL      EGC    C32 H58 O10

RESIDUE   EGD     15
CONECT      CG     4 CD   HG1  HG2  HG3
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    EGD             15
HETNAM     EGD N-ETHYLGUANIDINE
FORMUL      EGD    C3 H9 N3

RESIDUE   EGE     44
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C06
CONECT      C05    3 C04  C10  H1
CONECT      C06    3 C04  C08  O07
CONECT      C08    3 C06  C09  H2
CONECT      C09    3 C08  C10  N91
CONECT      C10    3 C05  C09  N11
CONECT      C13    3 C14  C16  N12
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C18  H4
CONECT      C16    3 C13  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C15  C17  S19
CONECT      C23    3 C28  N22  N24
CONECT      C25    3 C26  N24  H7
CONECT      C26    3 C25  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C23  C27  H10
CONECT      N11    2 C10  N12
CONECT      N12    2 C13  N11
CONECT      N22    3 C23  S19  H11
CONECT      N24    2 C23  C25
CONECT      N91    3 C09  H12  H13
CONECT      O01    2 C02  H14
CONECT      O03    1 C02
CONECT      O07    2 C06  H15
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      S19    4 C18  N22  O20  O21
CONECT      H1     1 C05
CONECT      H2     1 C08
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 N22
CONECT      H12    1 N91
CONECT      H13    1 N91
CONECT      H14    1 O01
CONECT      H15    1 O07
END   
HET    EGE             44
HETNAM     EGE 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl
HETNAM   2 EGE )phenyl]diazenyl]benzoic acid
FORMUL      EGE    C18 H15 N5 O5 S1

RESIDUE   EGF     87
CONECT      C1     4 C2   H1   H2   H3
CONECT      C10    4 C11  C16  N3   H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C11  C13  C15  H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  N4   H10  H11
CONECT      C15    3 C12  N4   O4
CONECT      C16    3 C10  C17  H12
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  O5   O6
CONECT      C19    4 C20  O6   H16  H17
CONECT      C2     3 C1   C3   O8
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    4 C21  C23  H20  H21
CONECT      C23    4 C22  O7   H22  H23
CONECT      C24    4 C25  C8   O7   H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C28  C30  H28
CONECT      C3     3 C2   C4   H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 C32  C33  C6   H31
CONECT      C32    4 C31  H32  H33  H34
CONECT      C33    4 C31  H35  H36  H37
CONECT      C4     3 C3   C5   N5
CONECT      C5     3 C4   N1   O1
CONECT      C6     4 C31  C7   N1   H38
CONECT      C7     3 C6   N2   O2
CONECT      C8     4 C24  C9   N2   H39
CONECT      C9     3 C8   N3   O3
CONECT      N1     3 C5   C6   H40
CONECT      N2     3 C7   C8   H41
CONECT      N3     3 C10  C9   H42
CONECT      N4     3 C14  C15  H43
CONECT      N5     2 C4   O8
CONECT      O1     1 C5
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 C15
CONECT      O5     1 C18
CONECT      O6     2 C18  C19
CONECT      O7     2 C23  C24
CONECT      O8     2 C2   N5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H14    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C3
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C6
CONECT      H39    1 C8
CONECT      H40    1 N1
CONECT      H41    1 N2
CONECT      H42    1 N3
CONECT      H43    1 N4
END   
HET    EGF             87
HETNAM     EGF ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-
HETNAM   2 EGF bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidi
HETNAM   3 EGF n-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-
HETNAM   4 EGF 7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-
HETNAM   5 EGF yl]-5-methyl-1,2-oxazole-3-carboxamide
FORMUL      EGF    C33 H41 N5 O8

RESIDUE   EGG     51
CONECT      O1     2 C2   C10
CONECT      C2     4 O1   C3   C11  H2
CONECT      C3     4 C2   C4   O17  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   O19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  O22
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C3   C18
CONECT      C18    3 O17  C19  O23
CONECT      O18    2 C6  HO18
CONECT      C19    3 C18  C20  C24
CONECT      O19    2 C8  HO19
CONECT      C20    3 C19  C21  H20
CONECT      O20    2 C13 HO20
CONECT      C21    3 C20  C22  O24
CONECT      O21    2 C14 HO21
CONECT      C22    3 C21  C23  O25
CONECT      O22    2 C15 HO22
CONECT      C23    3 C22  C24  O26
CONECT      O23    1 C18
CONECT      C24    3 C19  C23  H24
CONECT      O24    2 C21 HO24
CONECT      O25    2 C22 HO25
CONECT      O26    2 C23 HO26
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT     HO25    1 O25
CONECT     HO26    1 O26
END   
HET    EGG             51
HETSYN     EGG epigallocatechin 3-gallate
HETNAM     EGG (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di
HETNAM   2 EGG hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
FORMUL      EGG    C22 H18 O11

RESIDUE   EGH     42
CONECT      C10    3 C03  C09  O11
CONECT      C13    4 C17  C22  C07  H1
CONECT      C15    3 C17  N14  O16
CONECT      C17    4 C13  C15  H2   H3
CONECT      C20    3 C22  C19  F21
CONECT      C22    3 C13  C20  C23
CONECT      C24    3 C18  C23  BR
CONECT      O01    2 C02  C03
CONECT      C02    4 O01  H4   H5   H6
CONECT      C03    3 C10  O01  C04
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  H7   H8   H9
CONECT      C07    3 C13  C04  C08
CONECT      C08    3 C07  C09  N14
CONECT      C09    3 C10  C08  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H11  H12  H13
CONECT      N14    3 C15  C08  H14
CONECT      O16    1 C15
CONECT      C18    3 C24  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      F21    1 C20
CONECT      C23    3 C22  C24  H17
CONECT      BR     1 C24
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C09
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 N14
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C23
END   
HET    EGH             42
HETNAM     EGH (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimeth
HETNAM   2 EGH oxy-3,4-dihydro-1~{H}-quinolin-2-one
FORMUL      EGH    C18 H17 Br1 F1 N1 O4

RESIDUE   EGI     20
CONECT      CAB    3 CAC  NAF  SAA
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAI  SAA
CONECT      CAI    3 CAE  OAJ  OAK
CONECT      CAL    4 CAM  OAK  H3   H4
CONECT      CAM    4 CAL  H5   H6   H7
CONECT      NAF    3 CAB  OAG  OAH
CONECT      OAG    1 NAF
CONECT      OAH    1 NAF
CONECT      OAJ    1 CAI
CONECT      OAK    2 CAI  CAL
CONECT      SAA    2 CAB  CAE
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAM
END   
HET    EGI             20
HETNAM     EGI ethyl 5-nitrothiophene-2-carboxylate
FORMUL      EGI    C7 H7 N1 O4 S1

RESIDUE   EGJ     62
CONECT      C7     3 C3   C15  H43
CONECT      C6     3 C3   C13  H42
CONECT      C1     3 C4   C2   H37
CONECT      C5     3 C2   C12  H41
CONECT      C4     3 C1   C11  H40
CONECT      C3     3 C7   C6   H39
CONECT      C2     3 C1   C5   H38
CONECT      C8     3 C11  C17  H44
CONECT      C9     3 C10  N28  H45
CONECT      C10    3 C9   S35  H46
CONECT      C11    3 C4   C8   C12
CONECT      C12    3 C5   C11  C16
CONECT      C13    3 C6   C14  C26
CONECT      C14    3 C13  C15  F34
CONECT      C15    3 C7   C14  CL1
CONECT      C16    3 C12  C27  N29
CONECT      C17    3 C8   N29  N31
CONECT      C18    3 N28  N31  S35
CONECT      C19    3 C24  O32  O33
CONECT      C20    4 C22  C24  H47  H48
CONECT      C21    4 C23  C24  H50  H49
CONECT      C22    4 C20  N30  H51  H52
CONECT      C23    4 C21  C25  N30  H53
CONECT      C24    4 C19  C20  C21  C27
CONECT      C25    4 C23  H54  H55  H56
CONECT      C26    4 C13  N30  H58  H57
CONECT      C27    4 C16  C24  H60  H59
CONECT      N28    2 C9   C18
CONECT      N29    2 C16  C17
CONECT      N30    3 C22  C23  C26
CONECT      N31    3 C17  C18  H61
CONECT      O32    1 C19
CONECT      O33    2 C19  H62
CONECT      F34    1 C14
CONECT      S35    2 C10  C18
CONECT      CL1    1 C15
CONECT      H43    1 C7
CONECT      H42    1 C6
CONECT      H37    1 C1
CONECT      H41    1 C5
CONECT      H40    1 C4
CONECT      H39    1 C3
CONECT      H38    1 C2
CONECT      H44    1 C8
CONECT      H45    1 C9
CONECT      H46    1 C10
CONECT      H47    1 C20
CONECT      H48    1 C20
CONECT      H50    1 C21
CONECT      H49    1 C21
CONECT      H51    1 C22
CONECT      H52    1 C22
CONECT      H53    1 C23
CONECT      H54    1 C25
CONECT      H55    1 C25
CONECT      H56    1 C25
CONECT      H58    1 C26
CONECT      H57    1 C26
CONECT      H60    1 C27
CONECT      H59    1 C27
CONECT      H61    1 N31
CONECT      H62    1 O33
END   
HET    EGJ             62
HETNAM     EGJ (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-
HETNAM   2 EGJ ({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)pi
HETNAM   3 EGJ peridine-4-carboxylic acid
FORMUL      EGJ    C27 H26 Cl1 F1 N4 O2 S1

RESIDUE   EGL     10
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    EGL             10
HETNAM     EGL ETHYLENE GLYCOL
FORMUL      EGL    C2 H6 O2

RESIDUE   EGM     21
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C5
CONECT      O1     2 C7   H1
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C8   C3
CONECT      C8     4 C2   C9   H4   H5
CONECT      C9     4 C8   H6   H7   H8
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      H1     1 O1
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C3
CONECT      H10    1 C4
END   
HET    EGM             21
HETNAM     EGM 4-ethylbenzoic acid
FORMUL      EGM    C9 H10 O2

RESIDUE   EGN     61
CONECT      CAN    4 CAJ  CAZ  H1   H2
CONECT      CAJ    4 CAN  CAI  H3   H4
CONECT      CAI    4 CAJ  CAK  H5   H6
CONECT      CAK    4 CAI  CAO  H7   H8
CONECT      CAO    4 CAK  CAZ  H9   H10
CONECT      CAZ    4 CAN  CAO  NBB  H11
CONECT      NBB    4 CAZ  CAS  CAR  H12
CONECT      CAS    4 NBB  CAQ  H13  H14
CONECT      CAQ    4 CAS  NBA  H15  H16
CONECT      CAR    4 NBB  CAP  H17  H18
CONECT      CAP    4 CAR  NBA  H19  H20
CONECT      NBA    3 CAQ  CAP  CAU
CONECT      CAU    3 NBA  OAB  CAM
CONECT      OAB    1 CAU
CONECT      CAM    4 CAU  SAT  H21  H22
CONECT      SAT    2 CAM  CAV
CONECT      CAV    3 SAT  CAX  CAH
CONECT      CAX    3 CAV  CAF  CAY
CONECT      CAF    3 CAX  CAD  H23
CONECT      CAD    3 CAF  CAE  H24
CONECT      CAE    3 CAD  CAG  H25
CONECT      CAG    3 CAE  CAY  H26
CONECT      CAY    3 CAX  CAG  NBC
CONECT      NBC    3 CAY  CAL  CAW
CONECT      CAL    4 NBC  CAA  H27  H28
CONECT      CAA    4 CAL  H29  H30  H31
CONECT      CAW    3 NBC  OAC  CAH
CONECT      OAC    1 CAW
CONECT      CAH    3 CAV  CAW  H32
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAZ
CONECT      H12    1 NBB
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAF
CONECT      H24    1 CAD
CONECT      H25    1 CAE
CONECT      H26    1 CAG
CONECT      H27    1 CAL
CONECT      H28    1 CAL
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CAH
END   
HET    EGN             61
HETNAM     EGN 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene
HETNAM   2 EGN -ethyl]sulfanyl-1-ethyl-quinolin-2-one
FORMUL      EGN    C23 H32 N3 O2 S1 1+

RESIDUE   EGO     49
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C3   H2
CONECT      C6     3 C5   C7   H3
CONECT      C23    3 C24  C28  H4
CONECT      C3     3 C4   C8   H5
CONECT      C7     3 C6   C8   H6
CONECT      C1     3 C2   C17  H7
CONECT      C2     3 C1   C11  H8
CONECT      C24    3 C23  C25  H9
CONECT      C27    3 C28  C26  H10
CONECT      C16    3 C15  C17  H11
CONECT      C18    3 C30  N19  H12
CONECT      C28    3 C23  C27  C29
CONECT      C15    3 C16  C11  C14
CONECT      C8     3 C3   C7   C9
CONECT      C30    3 C18  C29  C31
CONECT      C17    3 C1   C16  N20
CONECT      C11    3 C2   C15  O10
CONECT      C26    3 C27  C25  F21
CONECT      C25    3 C24  C26  CL1
CONECT      C29    3 C28  C30  N20
CONECT      C14    3 C15  O12  O13
CONECT      C31    4 C30  H13  H14  H15
CONECT      C9     4 C8   O10  H16  H17
CONECT      N19    2 C18  N20
CONECT      N20    3 C17  C29  N19
CONECT      O12    1 C14
CONECT      O13    2 C14  H18
CONECT      O10    2 C11  C9
CONECT      F21    1 C26
CONECT      CL1    1 C25
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C23
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C24
CONECT      H10    1 C27
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 O13
END   
HET    EGO             49
HETNAM     EGO 5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-
HETNAM   2 EGO 1-yl]-2-phenylmethoxy-benzoic acid
FORMUL      EGO    C24 H18 Cl1 F1 N2 O3

RESIDUE   EGP     80
CONECT      N      3 CA   CAL  CBK
CONECT      CA     4 N    C    H1   H2
CONECT      C      3 CA   O    NBN
CONECT      O      1 C
CONECT      CAA    4 NBL  H3   H4   H5
CONECT      CAD    3 CAE  CAG  H6
CONECT      CAE    3 CAD  CAH  H7
CONECT      CAF    3 CAI  CBE  H8
CONECT      CAG    3 CAD  CBH  H9
CONECT      CAH    3 CAE  CBI  H10
CONECT      CAI    3 CAF  CBJ  H11
CONECT      CAJ    3 CBF  NBA  H12
CONECT      CAK    3 CBE  CBK  H13
CONECT      CAL    3 N    CBG  H14
CONECT      CAM    4 CAP  NAY  H15  H16
CONECT      CAN    4 CAQ  OBB  H17  H18
CONECT      CAO    4 CAR  OBB  H19  H20
CONECT      CAP    4 CAM  CBF  H21  H22
CONECT      CAQ    4 CAN  NBN  H23  H24
CONECT      CAR    4 CAO  NBN  H25  H26
CONECT      CAS    4 CAU  NBL  H27  H28
CONECT      CAT    4 CAV  NBL  H29  H30
CONECT      CAU    4 CAS  NBM  H31  H32
CONECT      CAV    4 CAT  NBM  H33  H34
CONECT      CAX    4 CBG  NBM  H35  H36
CONECT      CBC    3 NAY  NAZ  SAC
CONECT      CBE    3 CAF  CAK  NAZ
CONECT      CBF    3 CAJ  CAP  CBI
CONECT      CBG    3 CAL  CAX  CBJ
CONECT      CBH    3 CAG  CBI  NBA
CONECT      CBI    3 CAH  CBF  CBH
CONECT      CBJ    3 CAI  CBG  CBK
CONECT      CBK    3 N    CAK  CBJ
CONECT      NAY    3 CAM  CBC  H37
CONECT      NAZ    3 CBC  CBE  H38
CONECT      NBA    3 CAJ  CBH  H39
CONECT      NBL    3 CAA  CAS  CAT
CONECT      NBM    3 CAU  CAV  CAX
CONECT      NBN    3 C    CAQ  CAR
CONECT      OBB    2 CAN  CAO
CONECT      SAC    1 CBC
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H29    1 CAT
CONECT      H30    1 CAT
CONECT      H31    1 CAU
CONECT      H32    1 CAU
CONECT      H33    1 CAV
CONECT      H34    1 CAV
CONECT      H35    1 CAX
CONECT      H36    1 CAX
CONECT      H37    1 NAY
CONECT      H38    1 NAZ
CONECT      H39    1 NBA
END   
HET    EGP             80
HETNAM     EGP N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-
HETNAM   2 EGP yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6
HETNAM   3 EGP -yl}thiourea
FORMUL      EGP    C31 H39 N7 O2 S1

RESIDUE   EGR     24
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C14
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H7
CONECT      C10    3 C08  O11  C12
CONECT      O11    2 C10  H8
CONECT      C12    3 C10  O13  C14
CONECT      O13    2 C12  H9
CONECT      C14    3 C06  C12  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 O09
CONECT      H8     1 O11
CONECT      H9     1 O13
CONECT      H10    1 C14
END   
HET    EGR             24
HETSYN     EGR ethyl gallate
HETNAM     EGR ethyl 3,4,5-trihydroxybenzoate
FORMUL      EGR    C9 H10 O5

RESIDUE   EGT     36
CONECT      O1     2 C2   C10
CONECT      C2     4 O1   C3   C11  HC2
CONECT      C3     4 C2   C4   O17  HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O18
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   O19
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 O1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  O22
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C3   H17
CONECT      O18    2 C6   H18
CONECT      O19    2 C8   H19
CONECT      O20    2 C13  H20
CONECT      O21    2 C14  H21
CONECT      O22    2 C15  H22
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H18    1 O18
CONECT      H19    1 O19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H22    1 O22
END   
HET    EGT             36
HETSYN     EGT EPIGALLOCATECHIN
HETNAM     EGT 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL
FORMUL      EGT    C15 H14 O7

RESIDUE   EGU     48
CONECT      C27    3 C32  C28  H1
CONECT      C32    3 C27  C31  H2
CONECT      C10    3 C9   C11  H3
CONECT      C30    3 C29  C31  H4
CONECT      C13    3 C14  C12  H5
CONECT      C9     3 C10  C14  C8
CONECT      C28    3 C27  C29  C26
CONECT      C29    3 C30  C28  C24
CONECT      C14    3 C13  C9   N15
CONECT      C31    3 C32  C30  O2
CONECT      C11    3 C10  C12  F5
CONECT      C12    3 C13  C11  CL4
CONECT      C21    3 C20  C17  N22
CONECT      C20    3 C21  S19  CL2
CONECT      C23    3 N22  N25  S19
CONECT      C8     3 C9   O6   O7
CONECT      C17    3 C21  N15  O16
CONECT      C26    4 C28  N25  H6   H15
CONECT      C24    4 C29  N25  H7   H16
CONECT      C3     4 N15  H8   H9   H10
CONECT      C1     4 O2   H11  H12  H13
CONECT      N22    2 C21  C23
CONECT      N25    3 C23  C26  C24
CONECT      N15    3 C14  C17  C3
CONECT      O6     1 C8
CONECT      O16    1 C17
CONECT      O7     2 C8   H14
CONECT      O2     2 C31  C1
CONECT      F5     1 C11
CONECT      S19    2 C20  C23
CONECT      CL4    1 C12
CONECT      CL2    1 C20
CONECT      H1     1 C27
CONECT      H2     1 C32
CONECT      H3     1 C10
CONECT      H4     1 C30
CONECT      H5     1 C13
CONECT      H6     1 C26
CONECT      H7     1 C24
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 O7
CONECT      H15    1 C26
CONECT      H16    1 C24
END   
HET    EGU             48
HETNAM     EGU 4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroiso
HETNAM   2 EGU indol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-f
HETNAM   3 EGU luoranyl-benzoic acid
FORMUL      EGU    C21 H16 Cl2 F1 N3 O4 S1

RESIDUE   EGV     24
CONECT      C10    3 C09  O11  O12
CONECT      C02    4 C06  N01  H1   H2
CONECT      C03    3 N01  N04  N05
CONECT      C06    4 C02  C07  O08  H3
CONECT      C07    4 C06  C09  H4   H5
CONECT      C09    3 C10  C07  O13
CONECT      N01    3 C02  C03  H6
CONECT      N04    3 C03  H7   H8
CONECT      N05    2 C03  H9
CONECT      O08    2 C06  H10
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      O13    1 C09
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 N01
CONECT      H7     1 N04
CONECT      H8     1 N04
CONECT      H9     1 N05
CONECT      H10    1 O08
CONECT      H11    1 O11
END   
HET    EGV             24
HETNAM     EGV (4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
FORMUL      EGV    C6 H11 N3 O4

RESIDUE   EGW     54
CONECT      C      3 O    C1   N
CONECT      O      1 C
CONECT      O1     2 C4   C5
CONECT      C1     3 C    C2   C24
CONECT      N      3 C    H1   H2
CONECT      C10    3 C5   C9   H3
CONECT      C11    3 C9   N1   O2
CONECT      C12    4 C13  N1   H4   H5
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  C15  C17  H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  N1   H11  H12
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C2     3 C1   C3   H15
CONECT      C20    3 C19  C21  F
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C17  C21  H17
CONECT      C23    3 C24  C4   H18
CONECT      C24    3 C1   C23  H19
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 O1   C23  C3
CONECT      C5     3 O1   C10  C6
CONECT      C6     3 C5   C7   H21
CONECT      C7     3 C6   C8   H22
CONECT      C8     3 C7   C9   H23
CONECT      C9     3 C10  C11  C8
CONECT      F      1 C20
CONECT      N1     3 C11  C12  C16
CONECT      O2     1 C11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C3
CONECT      H21    1 C6
CONECT      H22    1 C7
CONECT      H23    1 C8
END   
HET    EGW             54
HETNAM     EGW 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]
HETNAM   2 EGW benzamide
FORMUL      EGW    C25 H23 F1 N2 O3

RESIDUE   EGX     46
CONECT      N1     3 C16  N2   C18
CONECT      N3     3 C20  C21  H1
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C10  C1
CONECT      C7     3 C5   C8   O2
CONECT      C8     3 C7   C9   C11
CONECT      C10    3 C6   C9   O1
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C17  C14  C16
CONECT      C17    3 C15  N2   H5
CONECT      C20    4 N3   C19  H6   H7
CONECT      C21    4 N3   C22  H8   H9
CONECT      C22    4 C21  C18  H10  H11
CONECT      C1     3 C6   C2   H12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C8   C12  H15
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  C9
CONECT      C16    3 N1   C15  H17
CONECT      N2     2 N1   C17
CONECT      C18    4 N1   C22  C19  H18
CONECT      C19    4 C20  C18  H19  H20
CONECT      O1     1 C10
CONECT      O2     1 C7
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
END   
HET    EGX             46
HETNAM     EGX 1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
FORMUL      EGX    C22 H19 N3 O2

RESIDUE   EGY    110
CONECT      O12    2 P    H1
CONECT      P      4 O12  O14  O13  O11
CONECT      O14    1 P
CONECT      O13    2 P    C11
CONECT      C11    4 O13  C12  H2   H3
CONECT      C12    4 C11  N    H4   H5
CONECT      N      4 C12  C13  C14  C15
CONECT      C13    4 N    H6   H7   H8
CONECT      C14    4 N    H9   H10  H11
CONECT      C15    4 N    H12  H13  H14
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H15  H16
CONECT      C2     4 C1   O21  C3   H17
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    4 C23  C25  H22  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    4 C26  C28  H28  H29
CONECT      C28    4 C27  C29  H30  H31
CONECT      C29    4 C28  C2A  H32  H33
CONECT      C2A    4 C29  C2B  H34  H35
CONECT      C2B    4 C2A  C2C  H36  H37
CONECT      C2C    4 C2B  C2D  H38  H39
CONECT      C2D    4 C2C  C2E  H40  H41
CONECT      C2E    4 C2D  H42  H43  H44
CONECT      C3     4 C2   O31  H45  H46
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33  H47  H48
CONECT      C33    4 C32  C34  H49  H50
CONECT      C34    4 C33  C35  H51  H52
CONECT      C35    4 C34  C36  H53  H54
CONECT      C36    4 C35  C37  H55  H56
CONECT      C37    4 C36  C38  H57  H58
CONECT      C38    4 C37  C39  H59  H60
CONECT      C39    4 C38  C3A  H61  H62
CONECT      C3A    4 C39  C3B  H63  H64
CONECT      C3B    4 C3A  H65  H66  H67
xxCONECT      H1     1 O12
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C2A
CONECT      H35    1 C2A
CONECT      H36    1 C2B
CONECT      H37    1 C2B
CONECT      H38    1 C2C
CONECT      H39    1 C2C
CONECT      H40    1 C2D
CONECT      H41    1 C2D
CONECT      H42    1 C2E
CONECT      H43    1 C2E
CONECT      H44    1 C2E
CONECT      H45    1 C3
CONECT      H46    1 C3
CONECT      H47    1 C32
CONECT      H48    1 C32
CONECT      H49    1 C33
CONECT      H50    1 C33
CONECT      H51    1 C34
CONECT      H52    1 C34
CONECT      H53    1 C35
CONECT      H54    1 C35
CONECT      H55    1 C36
CONECT      H56    1 C36
CONECT      H57    1 C37
CONECT      H58    1 C37
CONECT      H59    1 C38
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C3A
CONECT      H64    1 C3A
CONECT      H65    1 C3B
CONECT      H66    1 C3B
CONECT      H67    1 C3B
END   
HET    EGY            110
HETNAM     EGY (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecan
HETNAM   2 EGY oyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1
HETNAM   3 EGY -aminium
FORMUL      EGY    C33 H67 N1 O8 P1 1+

RESIDUE   EGZ     58
CONECT      C01    4 C02  C07 H012 H011
CONECT      C02    4 C01  C31  N03 H021
CONECT      C04    3 C06  N03  O05
CONECT      C06    3 C04  C07  S11
CONECT      C07    3 C01  C06  O08
CONECT      C09    4 C10  O15  H3   O08
CONECT      C10    4 C09  C12  S11 H101
CONECT      C12    4 C10  C13  O19 H121
CONECT      C13    4 C12  C14  O18 H131
CONECT      C14    4 C13  C16  O15 H141
CONECT      C16    4 C14  O17 H162 H161
CONECT      C20    4 C21  O19  O25 H201
CONECT      C21    4 C20  C22  O30 H211
CONECT      C22    4 C21  C23  O29 H221
CONECT      C23    4 C22  C24  O28 H231
CONECT      C24    4 C23  C26  O25 H241
CONECT      C26    4 C24  O27 H261 H262
CONECT      C31    3 C02  O32  O33
CONECT      N03    3 C02  C04 H031
CONECT      O05    1 C04
CONECT      O15    2 C09  C14
CONECT      O17    2 C16 H171
CONECT      O18    2 C13 H181
CONECT      O19    2 C12  C20
CONECT      O25    2 C20  C24
CONECT      O27    2 C26 H271
CONECT      O28    2 C23 H281
CONECT      O29    2 C22 H291
CONECT      O30    2 C21 H301
CONECT      O32    1 C31
CONECT      O33    2 C31  H5
CONECT      S11    2 C06  C10
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT      H3     1 C09
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H031    1 N03
CONECT     H171    1 O17
CONECT     H181    1 O18
CONECT     H271    1 O27
CONECT     H281    1 O28
CONECT     H291    1 O29
CONECT     H301    1 O30
CONECT      H5     1 O33
CONECT      O08    2 C07  C09
END   
HET    EGZ             58
HETNAM     EGZ (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl
HETNAM   2 EGZ )-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-
HETNAM   3 EGZ 3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidany
HETNAM   4 EGZ lidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]te
HETNAM   5 EGZ tradec-1(10)-ene-13-carboxylic acid
FORMUL      EGZ    C18 H25 N1 O13 S1

RESIDUE   EH0     63
CONECT      C10    3 C06  C11  O14
CONECT      C15    3 C20  C11  C16
CONECT      C17    3 C16  C18  F37
CONECT      C20    3 C15  C19  H1
CONECT      C22    4 O21  C23  H2   H3
CONECT      C24    3 C12  N25  O26
CONECT      C28    3 C27  C29  C33
CONECT      C01    3 C02  C06  O07
CONECT      C02    3 C01  C03  H4
CONECT      C03    3 C02  C04  O08
CONECT      C04    3 C03  C05  CL9
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C10  C01  C05
CONECT      O07    2 C01  H6
CONECT      O08    2 C03  H7
CONECT      CL9    1 C04
CONECT      C11    3 C10  C15  C12
CONECT      C12    3 C24  C11  N13
CONECT      N13    2 C12  O14
CONECT      O14    2 C10  N13
CONECT      C16    3 C15  C17  H8
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C20  C18  F41
CONECT      O21    2 C22  C18
CONECT      C23    4 C22  C38  H9   H10
CONECT      N25    3 C24  C27  H11
CONECT      O26    1 C24
CONECT      C27    4 C28  N25  H12  H13
CONECT      C29    3 C28  C30  H14
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H16
CONECT      C33    3 C28  C32  H17
CONECT      C34    3 C31  O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  H18
CONECT      F37    1 C17
CONECT      C38    4 C23  C39  H19  H20
CONECT      C39    3 C38  O40  O42
CONECT      O40    2 C39  H21
CONECT      F41    1 C19
CONECT      O42    1 C39
CONECT      H1     1 C20
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C02
CONECT      H5     1 C05
CONECT      H6     1 O07
CONECT      H7     1 O08
CONECT      H8     1 C16
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 N25
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C32
CONECT      H17    1 C33
CONECT      H18    1 O36
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 O40
END   
HET    EH0             63
HETNAM     EH0 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanyliden
HETNAM   2 EH0 e-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl
HETNAM   3 EH0 ]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
FORMUL      EH0    C28 H21 Cl1 F2 N2 O9

RESIDUE   EH1     31
CONECT      C10    4 C15  C07  C11  H1
CONECT      C13    4 C12  C14  H2   H3
CONECT      C15    4 C10  C14  H4   H5
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H6
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C04  C08  H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C13  C11  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 O03
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
END   
HET    EH1             31
HETNAM     EH1 4-cyclohexylbenzoic acid
FORMUL      EH1    C13 H16 O2

RESIDUE   EH2     26
CONECT      C4     3 C7   C13  C1
CONECT      C5     3 C2   C3   H1
CONECT      C7     3 C4   C14  C2
CONECT      C8     3 C11  S6   H2
CONECT      C13    3 C4   C15  H3
CONECT      C15    3 C13  C16  H4
CONECT      C1     3 C4   O10  O12
CONECT      C11    3 C8   C9   H5
CONECT      C14    3 C7   C16  H6
CONECT      C16    3 C15  C14  H7
CONECT      C2     3 C5   C7   H8
CONECT      C3     3 C5   C9   S6
CONECT      C9     3 C11  C3   H9
CONECT      O10    2 C1   H10
CONECT      O12    1 C1
CONECT      S6     2 C8   C3
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 O10
END   
HET    EH2             26
HETNAM     EH2 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
FORMUL      EH2    C13 H10 O2 S1

RESIDUE   EH3     78
CONECT      N1     2 C9   O3
CONECT      N3     3 C22  C23  H1
CONECT      C4     3 C5   C3   CL1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   O3
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   C15  C11
CONECT      C13    3 C12  C14  O4
CONECT      C15    3 C10  C14  H3
CONECT      C17    4 C16  C18  H4   H5
CONECT      C20    4 C16  C19  H6   H7
CONECT      C21    4 S1   H8   H9   H10
CONECT      C22    3 N3   C9   O7
CONECT      C24    4 C23  C25  C29  H11
CONECT      C26    4 C25  C27  H12  H13
CONECT      C28    4 C27  C29  H14  H15
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C1   C3   H16
CONECT      C3     3 C4   C2   O2
CONECT      O1     2 C1   H17
CONECT      O2     2 C3   H18
CONECT      CL1    1 C4
CONECT      C9     3 N1   C8   C22
CONECT      O3     2 N1   C7
CONECT      C11    3 C10  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C14    3 C13  C15  H21
CONECT      O4     2 C13  C16
CONECT      C16    4 C17  C20  O4   H22
CONECT      C18    4 C17  N2   H23  H24
CONECT      N2     3 C18  C19  S1
CONECT      C19    4 C20  N2   H25  H26
CONECT      S1     4 C21  N2   O5   O6
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      O7     1 C22
CONECT      C23    4 N3   C24  H27  H28
CONECT      C25    4 C24  C26  H29  H30
CONECT      C27    4 C26  C28  C30  H31
CONECT      C29    4 C24  C28  H32  H33
CONECT      C30    3 C27  O8   O9
CONECT      O8     2 C30  H34
CONECT      O9     1 C30
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C2
CONECT      H17    1 O1
CONECT      H18    1 O2
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 O8
END   
HET    EH3             78
HETNAM     EH3 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-me
HETNAM   2 EH3 thylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]c
HETNAM   3 EH3 arbonylamino]methyl]cyclohexane-1-carboxylic acid
FORMUL      EH3    C30 H34 Cl1 N3 O9 S1

RESIDUE   EH5    110
CONECT      CA     4 CB   N2   C1   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      N2     3 CA   C5  HN21
CONECT      C1     4 CA   CB1  O1   H11
CONECT      CB1    4 C1   N1  HB11 HB12
CONECT      N1     3 CB1  C3   C2
CONECT      O1     2 C1  HO11
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   C27  H41  H42
CONECT      C2     3 N1   C6   O2
CONECT      C6     4 C2   C7   H61  H62
CONECT      O2     1 C2
CONECT      C7     4 C6   N3   H71  H72
CONECT      C5     3 N2   O3   C20
CONECT      O3     1 C5
CONECT      C10    3 C22  C26 H101
CONECT      C22    3 C10  C14 H221
CONECT      C14    3 C22  C18  C30
CONECT      C18    3 C14  C32  C9
CONECT      C32    3 C18  C26 H321
CONECT      C26    3 C10  C32 H261
CONECT      C30    3 C14  N3   O4
CONECT      N3     3 C7   C30  C9
CONECT      C9     3 C18  N3   O7
CONECT      O7     1 C9
CONECT      O4     1 C30
CONECT      C11    4 C23  C27 H111 H112
CONECT      C23    4 C11  C15 H231 H232
CONECT      C15    4 C23  C19  O5  H151
CONECT      C19    4 C15  C33  O8  H191
CONECT      C33    4 C19  C27 H331 H332
CONECT      C27    4 C4   C11  C33 H271
CONECT      O5     2 C15  C8
CONECT      C8     4 O5   O8   H81  H82
CONECT      O8     2 C19  C8
CONECT      C12    3 C24  C28  O10
CONECT      C24    3 C12  C16  O9
CONECT      C16    3 C24  C20 H161
CONECT      C20    3 C5   C16  C34
CONECT      C34    3 C20  C28 H341
CONECT      C28    3 C12  C34  O6
CONECT      O10    2 C12  C36
CONECT      O9     2 C24  C37
CONECT      O6     2 C28  C31
CONECT      C31    4 O6  H311 H312 H313
CONECT      C37    4 O9  H371 H372 H373
CONECT      C36    4 O10  C21 H361 H362
CONECT      C13    3 C25  C29 H131
CONECT      C25    3 C13  C17 H251
CONECT      C17    3 C25  C21 H171
CONECT      C21    3 C36  C17  C35
CONECT      C35    3 C21  C29 H351
CONECT      C29    3 C13  C35 H291
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT     HN21    1 N2
CONECT      H11    1 C1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HO11    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H221    1 C22
CONECT     H321    1 C32
CONECT     H261    1 C26
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H271    1 C27
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H161    1 C16
CONECT     H341    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H131    1 C13
CONECT     H251    1 C25
CONECT     H171    1 C17
CONECT     H351    1 C35
CONECT     H291    1 C29
END   
HET    EH5            110
HETNAM     EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)
HETNAM   2 EH5 -PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]
HETNAM   3 EH5 -AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BEN
HETNAM   4 EH5 ZAMIDE
FORMUL      EH5    C46 H51 N3 O10

RESIDUE   EH6     37
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C17  C14  CL1
CONECT      C17    3 C15  C11  C18
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C04  C08  N10
CONECT      C11    3 C17  C12  N10
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  C15  H10
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H11
CONECT      C23    3 C22  C18  H12
CONECT      N10    3 C09  C11  H13
CONECT      O01    1 C02
CONECT      O03    2 C02  H14
CONECT      CL1    1 C15
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C19
CONECT      H12    1 C23
CONECT      H13    1 N10
CONECT      H14    1 O03
END   
HET    EH6             37
HETNAM     EH6 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid
FORMUL      EH6    C19 H14 Cl1 N1 O2

RESIDUE   EH8     31
CONECT      N1     3 C5   C13  C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 N1   C4   C7
CONECT      C6     3 C4   C8   C12
CONECT      C7     3 C5   C14  C18
CONECT      C8     3 C6   C9   H1
CONECT      C10    3 C9   C11  H2
CONECT      C13    4 N1   H3   H4   H5
CONECT      C15    3 C14  N16  H6
CONECT      C17    3 N16  C18  H7
CONECT      C2     3 N1   N3   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C6   C11  H11
CONECT      C14    3 C7   C15  H12
CONECT      N16    2 C15  C17
CONECT      C18    3 C7   C17  H13
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C18
END   
HET    EH8             31
HETNAM     EH8 4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine
FORMUL      EH8    C15 H13 N3

RESIDUE   EH9     43
CONECT      C1     3 C2   N6   N24
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   N4   N13
CONECT      C5     3 N4   N6   H5
CONECT      C14    3 N13  N15  H14
CONECT      N4     2 C3   C5
CONECT      N6     2 C1   C5
CONECT      N13    3 C3   C14  C20
CONECT      N15    2 C2   C14
CONECT      C20    4 N13  C21  C36  H20
CONECT      C21    4 C20  C26 H211 H212
CONECT      N24    3 C1  H241 H242
CONECT      C26    4 C21  C28 H261 H262
CONECT      C28    4 C26  C30 H281 H282
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C34 H311 H312
CONECT      C34    4 C31 H341 H342 H343
CONECT      C36    4 C20  O38  C40  H36
CONECT      O38    2 C36 HO38
CONECT      C40    4 C36 H401 H402 H403
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H36    1 C36
CONECT     HO38    1 O38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    EH9             43
HETSYN     EH9 Erythro-9-[3-(2-hydroxynonyl)] adenine; EHNA
HETNAM     EH9 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
FORMUL      EH9    C14 H23 N5 O

RESIDUE   EHA     70
CONECT      CAN    3 CAO  CAL  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAL  HAR
CONECT      CAL    3 CAN  CAR  CAK
CONECT      CAK    3 CAL  OAM  CAH
CONECT      OAM    1 CAK
CONECT      CAH    3 CAK  CAG  CAI
CONECT      CAG    3 CAH  CAC  HAG
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAD  HAJ
CONECT      CAD    3 CAJ  CAE  CAC
CONECT      CAE    3 CAD  CBK  CAF
CONECT      CBK    4 CAE  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL HBM1 HBM2 HBM3
CONECT      CAC    3 CAG  CAD  CAB
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  OBJ
CONECT      OBJ    2 CAF  CBI
CONECT      CBI    4 OBJ  CBH HBI1 HBI2
CONECT      CBH    4 CBI  CBG HBH1 HBH2
CONECT      CBG    4 CBH  OBF HBG1 HBG2
CONECT      OBF    2 CBG  CAS
CONECT      CAS    3 OBF  CAX  CAT
CONECT      CAX    3 CAS  CAW  HAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  N
CONECT      CAW    3 CAX  CAV  CBA
CONECT      CBA    3 CAW  CAZ  HBA
CONECT      CAZ    3 CBA  N    HAZ
CONECT      N      3 CAV  CAZ  CA
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBM3    1 CBM
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO     1 O
END   
HET    EHA             70
HETSYN     EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]I
HETSYN   2 EHA NDOL-1-YL}ETHANOIC ACID
HETNAM     EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-I
HETNAM   2 EHA NDOL-1-YL)ACETIC ACID
FORMUL      EHA    C33 H31 N1 O5

RESIDUE   EHB     29
CONECT      N      3 C3   C7   C11
CONECT      O      1 C9
CONECT      S      2 C4   C7
CONECT      C1     3 C2   C6   O13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N    C2   C4
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    S    C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O    C8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 N    C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O13    2 C1  HO13
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO13    1 O13
END   
HET    EHB             29
HETNAM     EHB (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-yliden
HETNAM   2 EHB e)propan-2-one
FORMUL      EHB    C12 H13 N1 O2 S1

RESIDUE   EHC     42
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C12  C15  C19
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   C1
CONECT      C11    3 C10  C12  CL1
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C14  C11  C7
CONECT      C13    3 C1   O1   O2
CONECT      N1     3 C6   C7   H6
CONECT      C3     3 C4   C2   H7
CONECT      C1     3 C6   C13  C2
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  O3
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C14  C18  H10
CONECT      C2     3 C3   C1   H11
CONECT      C20    4 C16  C21  H12  H13
CONECT      C21    4 C20  O3   H14  H15
CONECT      O1     2 C13  H16
CONECT      O2     1 C13
CONECT      O3     2 C17  C21
CONECT      CL1    1 C11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N1
CONECT      H7     1 C3
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C2
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 O1
END   
HET    EHC             42
HETNAM     EHC 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl
HETNAM   2 EHC ]amino]benzoic acid
FORMUL      EHC    C21 H16 Cl1 N1 O3

RESIDUE   EHD     42
CONECT      O18    1 C14
CONECT      C14    3 O18  C15  N12
CONECT      C15    3 C14  C19  C16
CONECT      C19    4 C15  O22 H191 H192
CONECT      O22    2 C19  C20
CONECT      C20    3 O22  O23  C21
CONECT      O23    1 C20
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C13  H17
CONECT      C21    4 C20  C16  O24  C25
CONECT      O24    2 C21  H24
CONECT      C25    4 C21  C31 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      N12    3 C14  C11  C13
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N10  C4
CONECT      N10    2 C5   C9
CONECT      C9     3 C8   N10  C13
CONECT      C13    3 C17  N12  C9
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    EHD             42
HETSYN     EHD CAMPTOTHECIN
HETNAM     EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIB
HETNAM   2 EHD ENZO[B,H]FLUORENE-3,13-DIONE
FORMUL      EHD    C20 H16 N2 O4

RESIDUE   EHE     39
CONECT      N1     2 C4   N2
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C5   C3   H1
CONECT      C7     4 N2   C11  C12  H2
CONECT      C13    4 C5   H3   H4   H5
CONECT      C15    4 C11  N10  H6   H7
CONECT      C17    3 C18  C9   H8
CONECT      C20    3 C18  C19  H9
CONECT      N2     3 N1   C7   C3
CONECT      C18    3 C17  C20  H10
CONECT      C11    4 C7   C15  H11  H12
CONECT      O8     1 C3
CONECT      C16    3 C9   C19  H13
CONECT      C9     3 C4   C17  C16
CONECT      N10    3 C15  C14  H14
CONECT      C12    4 C7   C14  H16  H17
CONECT      C19    3 C20  C16  H18
CONECT      C14    4 N10  C12  H19  H20
CONECT      C3     3 C6   N2   O8
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C18
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C16
CONECT      H14    1 N10
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C19
CONECT      H19    1 C14
CONECT      H20    1 C14
END   
HET    EHE             39
HETNAM     EHE 5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
FORMUL      EHE    C16 H19 N3 O1

RESIDUE   EHF     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H4
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   H5
CONECT      C11    3 C8   N12  C14
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 C9   N12  H6   H8
CONECT      C14    3 C11  C15  H7
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 N12  C16  O18
CONECT      O18    1 C17
CONECT      C19    4 C16  O27  H9   H10
CONECT      C20    4 C15  C21  O24  C25
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H11
CONECT      O23    1 C21
CONECT      O24    2 C20  H12
CONECT      C25    4 C20  C26  H13  H14
CONECT      C26    4 C25  H15  H16  H17
CONECT      O27    2 C19  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 O22
CONECT      H12    1 O24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 O27
CONECT      H8     1 C13
END   
HET    EHF             45
HETSYN     EHF Camptothecin, open form
HETNAM     EHF (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroi
HETNAM   2 EHF ndolizino[1,2-b]quinolin-7-yl]butanoic acid
FORMUL      EHF    C20 H18 N2 O5

RESIDUE   EHG     44
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N1   O6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C4   C2
CONECT      O6     2 C6   C1X
CONECT      C1X    4 O6   C2X H1X1 H1X2
CONECT      C2X    4 C1X  OX  H2X2 H2X1
CONECT      OX     2 C2X  HOX
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H2X2    1 C2X
CONECT     H2X1    1 C2X
CONECT      HOX    1 OX
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    EHG             44
HETNAM     EHG 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 EHG -6-(2-hydroxyethoxy)-9H-purin-2-amine
FORMUL      EHG    C12 H18 N5 O8 P1

RESIDUE   EHH     42
CONECT      N1     3 C5   C6   C2
CONECT      C5     3 N1   N4   H1
CONECT      C6     4 N1   H2   H3   H4
CONECT      C7     3 C13  C2   C9
CONECT      C8     3 C14  C18  C3
CONECT      C10    3 C9   N11  H5
CONECT      C13    3 C7   C12  H6
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C16  C18  H8
CONECT      C20    4 C18  H9   H10  H11
CONECT      C21    4 C16  N22  H12  H13
CONECT      C12    3 C13  N11  H14
CONECT      C14    3 C8   C15  C19
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C8   C17  C20
CONECT      C19    4 C14  H15  H16  H17
CONECT      C2     3 N1   C7   C3
CONECT      C3     3 C8   C2   N4
CONECT      C9     3 C7   C10  H18
CONECT      N11    2 C10  C12
CONECT      N22    3 C21  H19  H20
CONECT      N4     2 C5   C3
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C12
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C9
CONECT      H19    1 N22
CONECT      H20    1 N22
END   
HET    EHH             42
HETNAM     EHH [3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)
HETNAM   2 EHH phenyl]methanamine
FORMUL      EHH    C18 H20 N4

RESIDUE   EHK     38
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 C2   N7   C9
CONECT      C10    3 C9   C11  H1
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  H2
CONECT      C15    4 C20  N6   C16  H3
CONECT      C17    4 C16  N18  H4   H5
CONECT      C20    4 C15  C19  H6   H7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C2     3 C8   C1   C3
CONECT      C3     3 C4   C2   H11
CONECT      O5     1 C4
CONECT      N6     3 C4   C15  N7
CONECT      N7     2 C8   N6
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  N12  H12
CONECT      C14    3 C13  C9   H13
CONECT      C16    4 C15  C17  H14  H15
CONECT      N18    3 C17  C19  H16
CONECT      C19    4 C20  N18  H18  H19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 N18
CONECT      H18    1 C19
CONECT      H19    1 C19
END   
HET    EHK             38
HETNAM     EHK 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-on
HETNAM   2 EHK e
FORMUL      EHK    C15 H18 N4 O1

RESIDUE   EHL     33
CONECT      C3     3 C2   N2   S
CONECT      C5     3 C4   C6   O3
CONECT      C9     3 C10  C8   H2
CONECT      C13    3 C12  C8   H3
CONECT      O1     1 N2
CONECT      N      3 C    C1   H4
CONECT      C      3 N    O    C4
CONECT      O      1 C
CONECT      C1     3 N    N1   S
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C2     3 C3   N1   H10
CONECT      C4     3 C5   C    C7
CONECT      C6     4 C5   H11  H12  H13
CONECT      C7     3 C4   C8   N3
CONECT      C8     3 C9   C13  C7
CONECT      N1     2 C1   C2
CONECT      N2     3 C3   O1   O2
CONECT      N3     2 C7   O3
CONECT      O2     1 N2
CONECT      O3     2 C5   N3
CONECT      S      2 C3   C1
CONECT      H2     1 C9
CONECT      H3     1 C13
CONECT      H4     1 N
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
END   
HET    EHL             33
HETNAM     EHL 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxaz
HETNAM   2 EHL ole-4-carboxamide
FORMUL      EHL    C14 H10 N4 O4 S1

RESIDUE   EHM     19
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON   HN
CONECT      ON     2 N    HON
CONECT      HO4    1 O4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    EHM             19
HETSYN     EHM D-ERYTHRONOHYDROXAMATE
HETNAM     EHM (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE
FORMUL      EHM    C4 H9 N1 O5

RESIDUE   EHN      8
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   H4   H5   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
END   
HET    EHN              8
HETNAM     EHN ETHANE
FORMUL      EHN    C2 H6

RESIDUE   EHO     27
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C5   N1   C1
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C7   H6
CONECT      C13    3 C5   O1   O2
CONECT      N1     3 C6   C7   H7
CONECT      C3     3 C4   C2   H8
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C3   C1   H10
CONECT      O1     2 C13  H11
CONECT      O2     1 C13
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 N1
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 O1
END   
HET    EHO             27
HETNAM     EHO 2-phenylazanylbenzoic acid
FORMUL      EHO    C13 H11 N1 O2

RESIDUE   EHP     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OH
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH     2 CE2  HOH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HOH    1 OH
END   
HET    EHP             24
HETNAM     EHP 3-HYDROXYPHENYLALANINE
FORMUL      EHP    C9 H11 N1 O3

RESIDUE   EHQ     30
CONECT      C5     3 C13  C2   O6
CONECT      C8     3 C14  C2   N4
CONECT      C10    3 N9   C3   H1
CONECT      N12    2 C15  C16
CONECT      C13    4 C5   H2   H3   H4
CONECT      C15    3 N12  C17  H5
CONECT      C17    3 C15  C11  H6
CONECT      N9     3 C10  N7   H7
CONECT      C18    3 C11  C16  H8
CONECT      C11    3 C17  C18  C3
CONECT      C1     3 C2   N7   C3
CONECT      C14    4 C8   H9   H10  H11
CONECT      C2     3 C5   C8   C1
CONECT      C16    3 N12  C18  H12
CONECT      N7     2 N9   C1
CONECT      C3     3 C10  C11  C1
CONECT      N4     2 C8   O6
CONECT      O6     2 C5   N4
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 N9
CONECT      H8     1 C18
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C16
END   
HET    EHQ             30
HETNAM     EHQ 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-
HETNAM   2 EHQ oxazole
FORMUL      EHQ    C13 H12 N4 O1

RESIDUE   EHR     37
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C8   C15  C19
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C14  C7   C9
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C12    3 C11  C7   H7
CONECT      C13    3 C1   O1   O2
CONECT      N1     3 C7   C2   H8
CONECT      C3     3 C4   C2   H9
CONECT      C1     3 C6   C13  C2
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      C2     3 N1   C3   C1
CONECT      O1     2 C13  H15
CONECT      O2     1 C13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 N1
CONECT      H9     1 C3
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 O1
END   
HET    EHR             37
HETNAM     EHR 2-[(2-phenylphenyl)amino]benzoic acid
FORMUL      EHR    C19 H15 N1 O2

RESIDUE   EHS     53
CONECT      O11    2 C7   H11
CONECT      C7     3 O11  O9   C22
CONECT      O9     1 C7
CONECT      C22    4 C7   N23  C21  H22
CONECT      N23    3 C22  C25  H23
CONECT      C25    3 N23  C27  O26
CONECT      C27    3 C25  C32  C28
CONECT      C32    3 C27  O37  C31
CONECT      O37    2 C32  H37
CONECT      C31    3 C32  O36  C30
CONECT      O36    2 C31  H36
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      O26    1 C25
CONECT      C21    4 C22  O19 H211 H212
CONECT      O19    2 C21  C18
CONECT      C18    3 O19  O20  C12
CONECT      O20    1 C18
CONECT      C12    4 C18  C14  N11  H12
CONECT      C14    4 C12  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N11    3 C12  C9   HA
CONECT      C9     3 N11  O10  C6
CONECT      O10    1 C9
CONECT      C6     3 C9   C1   C5
CONECT      C1     3 C6   O8   C2
CONECT      O8     2 C1   H8
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O7
CONECT      O7     2 C2   H7
CONECT      H11    1 O11
CONECT      H22    1 C22
CONECT      H23    1 N23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H28    1 C28
CONECT      H36    1 O36
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N11
CONECT      H15    1 O15
CONECT      H5     1 C5
CONECT      H8     1 O8
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 O7
CONECT      H37    1 O37
END   
HET    EHS             53
HETNAM     EHS 2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2
HETNAM   2 EHS ,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]O
HETNAM   3 EHS XY-PROPANOIC ACID
FORMUL      EHS    C20 H20 N2 O11

RESIDUE   EHT     33
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C13  N9
CONECT      C10    3 N9   N11  H3
CONECT      C13    3 C8   C17  C14
CONECT      C17    3 C13  N16  C19
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 N3   C1   H5
CONECT      N9     2 C8   C10
CONECT      N11    3 C7   C10  C12
CONECT      C12    4 N11  H6   H7   H8
CONECT      C14    3 C13  O15  C18
CONECT      O15    2 C14  N16
CONECT      N16    2 C17  O15
CONECT      C18    4 C14  H9   H10  H11
CONECT      C19    4 C17  H12  H13  H14
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
END   
HET    EHT             33
HETNAM     EHT 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-
HETNAM   2 EHT 1,2-oxazole
FORMUL      EHT    C14 H14 N4 O1

RESIDUE   EHU     42
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C12  C16  C20
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   C1
CONECT      C11    3 C10  C12  CL1
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   N2
CONECT      C12    3 C14  C11  C7
CONECT      C13    3 C1   O1   O2
CONECT      N1     3 C6   C7   H5
CONECT      N2     3 C10  C15  H6
CONECT      C3     3 C4   C2   H7
CONECT      C1     3 C6   C13  C2
CONECT      C15    4 N2   H8   H9   H10
CONECT      C16    3 C14  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C2     3 C3   C1   H15
CONECT      C20    3 C14  C19  H16
CONECT      O1     2 C13  H17
CONECT      O2     1 C13
CONECT      CL1    1 C11
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H7     1 C3
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C2
CONECT      H16    1 C20
CONECT      H17    1 O1
END   
HET    EHU             42
HETNAM     EHU 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]b
HETNAM   2 EHU enzoic acid
FORMUL      EHU    C20 H17 Cl1 N2 O2

RESIDUE   EHV     27
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C08 BR07
CONECT      C08    3 C02  C06  C09
CONECT      C09    3 C08  C11  O10
CONECT      C11    4 C09  C12  H8   H9
CONECT      C12    4 C11  C14  O13  H10
CONECT      C14    3 C12  O15  O16
CONECT      O10    1 C09
CONECT      O13    2 C12  H12
CONECT      O15    1 C14
CONECT      O16    2 C14  H13
CONECT     BR07    1 C06
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H12    1 O13
CONECT      H13    1 O16
END   
HET    EHV             27
HETNAM     EHV (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic
HETNAM   2 EHV  acid
FORMUL      EHV    C11 H11 Br1 O4

RESIDUE   EHW     39
CONECT      C4     3 C5   C1   H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 C9   N7   H2
CONECT      C10    3 C5   C11  C9
CONECT      C17    3 C21  C12  C18
CONECT      C21    3 C17  C23  N20
CONECT      C22    4 C18  H3   H4   H5
CONECT      C1     3 C4   C2   H6
CONECT      C11    3 C10  C12  N15
CONECT      C12    3 C17  C11  N13
CONECT      C14    3 N13  N15  H7
CONECT      C16    4 N15  H8   H9   H10
CONECT      C18    3 C17  C22  O19
CONECT      C2     3 C1   C3   F24
CONECT      C23    4 C21  H11  H12  H13
CONECT      C3     3 C6   C2   H14
CONECT      C9     3 C8   C10  H15
CONECT      F24    1 C2
CONECT      N13    2 C12  C14
CONECT      N15    3 C11  C14  C16
CONECT      N20    2 C21  O19
CONECT      N7     2 C6   C8
CONECT      O19    2 C18  N20
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C1
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C3
CONECT      H15    1 C9
END   
HET    EHW             39
HETNAM     EHW 4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]
HETNAM   2 EHW -3,5-dimethyl-1,2-oxazole
FORMUL      EHW    C18 H15 F1 N4 O1

RESIDUE   EHX     26
CONECT      C5     3 C6   C4B  H1
CONECT      C3     3 C2   C4   H2
CONECT      C2     3 C3   C1   H3
CONECT      O1     2 O11  H4
CONECT      N9     3 C9A  C8A  H5
CONECT      C9A    4 N9   C4A  C1   O11
CONECT      C8A    3 N9   C8   C4B
CONECT      C8     3 C8A  C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C4B    3 C5   C8A  C4A
CONECT      C4A    3 C9A  C4B  C4
CONECT      C4     3 C3   C4A  H10
CONECT      C1     4 C2   C9A  H12  H9
CONECT      O11    2 O1   C9A
CONECT      H1     1 C5
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 N9
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H10    1 C4
CONECT      H12    1 C1
CONECT      H9     1 C1
END   
HET    EHX             26
HETNAM     EHX (9aR)-9a-(dioxidanyl)-1,9-dihydrocarbazole
FORMUL      EHX    C12 H11 N1 O2

RESIDUE   EHY     33
CONECT      CAB    3 CAC  CAD  H1
CONECT      CAC    3 CAB  CAG  H2
CONECT      CAD    3 CAB  CAH  H3
CONECT      CAE    3 CAF  CAI  H4
CONECT      CAF    3 CAE  NAM  H5
CONECT      CAG    3 CAC  CAQ  H6
CONECT      CAH    3 CAD  CAQ  H7
CONECT      CAI    3 CAE  CAR  H8
CONECT      CAJ    3 CAR  NAM  H9
CONECT      CAK    4 CAL  NAN  H10  H11
CONECT      CAL    4 CAK  CAQ  H12  H13
CONECT      CAP    3 NAN  NAO  SAA
CONECT      CAQ    3 CAG  CAH  CAL
CONECT      CAR    3 CAI  CAJ  NAO
CONECT      NAM    2 CAF  CAJ
CONECT      NAN    3 CAK  CAP  H14
CONECT      NAO    3 CAP  CAR  H15
CONECT      SAA    1 CAP
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAN
CONECT      H15    1 NAO
END   
HET    EHY             33
HETNAM     EHY N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
FORMUL      EHY    C14 H15 N3 S1

RESIDUE   EHZ     87
CONECT      O1     2 C7   H1
CONECT      C1     4 C2   C21  H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      O2     1 C9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 O1   C6   C8   H14
CONECT      C8     4 C7   C9   H15  H16
CONECT      C10    4 C11  S1   H17  H18
CONECT      C11    4 C10  N1   H19  H20
CONECT      C12    3 C13  N1   O3
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  N2   H23  H24
CONECT      C15    3 C16  N2   O4
CONECT      C16    4 C15  C17  O5   H25
CONECT      C17    4 C16  C18  C19  C20
CONECT      C18    4 C17  H26  H27  H28
CONECT      C19    4 C17  H29  H30  H31
CONECT      C20    4 C17  O6   H32  H33
CONECT      C21    4 C1   C22  H34  H35
CONECT      C22    4 C21  H36  H37  C23
CONECT      C9     3 O2   C8   S1
CONECT      N1     3 C11  C12  H39
CONECT      N2     3 C14  C15  H40
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      O5     2 C16  H41
CONECT      O6     2 C20  P1
CONECT      O7     2 P1   H42
CONECT      O9     1 P1
CONECT      P1     4 O6   O7   O9   OP3
CONECT      S1     2 C10  C9
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C21
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H39    1 N1
CONECT      H40    1 N2
CONECT      H41    1 O5
xxCONECT      H42    1 O7
CONECT      OP3    2 P1   H44
CONECT      C23    4 C22  C24  H45  H46
CONECT      C24    4 C23  C25  H47  H48
CONECT      C25    4 C24  H49  H50  H51
xxCONECT      H44    1 OP3
CONECT      H45    1 C23
CONECT      H46    1 C23
CONECT      H47    1 C24
CONECT      H48    1 C24
CONECT      H49    1 C25
CONECT      H50    1 C25
CONECT      H51    1 C25
END   
HET    EHZ             87
HETNAM     EHZ ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphon
HETNAM   2 EHZ ooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxi
HETNAM   3 EHZ danyltetradecanethioate
FORMUL      EHZ    C25 H49 N2 O9 P1 S1

RESIDUE   EI1     33
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      CAK    4 CAA  CAP HAK1 HAK2
CONECT      CAP    3 CAK  CAR  NAS
CONECT      CAR    3 CAP  CAJ  CAQ
CONECT      CAJ    3 CAR  CAN  HAJ
CONECT      CAN    3 CAJ  OAC  CAH
CONECT      OAC    2 CAN HOAC
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  NAL
CONECT      NAL    2 CAQ  NAS
CONECT      NAS    3 CAP  NAL  CAO
CONECT      CAO    3 NAS  CAF  CAG
CONECT      CAF    3 CAO  CAD  HAF
CONECT      CAD    3 CAF  CAM  HAD
CONECT      CAM    3 CAD  OAB  CAE
CONECT      OAB    2 CAM HOAB
CONECT      CAE    3 CAM  CAG  HAE
CONECT      CAG    3 CAO  CAE  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    EI1             33
HETNAM     EI1 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
FORMUL      EI1    C15 H14 N2 O2

RESIDUE   EI3     26
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C14
CONECT      N6     2 C5   C7
CONECT      C7     3 C2   N6   H7
CONECT      C14    3 C5   N15  C19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  H20 H20A H20B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    EI3             26
HETNAM     EI3 5-methyl-2-(5-methylpyridin-2-yl)pyridine
FORMUL      EI3    C12 H12 N2

RESIDUE   EI4     24
CONECT      N      3 CA   H1   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD2  ND1  HG1
CONECT      CD2    4 CG   NE2  HD2  HD1
CONECT      NE2    3 CD2  CE1  HE
CONECT      CE1    3 NE2  ND1  NT
CONECT      ND1    3 CG   CE1 HND1
CONECT      NT     2 CE1  H2
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      O1     2 C    H8
CONECT      H1     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG1    1 CG
CONECT      HD2    1 CD2
CONECT      HE     1 NE2
CONECT     HND1    1 ND1
CONECT      H8     1 O1
CONECT      HD1    1 CD2
CONECT      H2     1 NT
END   
HET    EI4             24
HETNAM     EI4 Enduracididine
FORMUL      EI4    C6 H12 N4 O2

RESIDUE   EI5     52
CONECT      N1     3 C14  C15  H1
CONECT      C7     3 C8   C2   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   N    C10
CONECT      O1     2 C6   H4
CONECT      C1     3 C2   C    H5
CONECT      C5     3 C4   C    H6
CONECT      C6     3 O1   C4   O
CONECT      C4     3 C5   C6   C3
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C7   C1   C3
CONECT      N      3 C9   C13  H8
CONECT      C      3 C1   C5   H9
CONECT      O      1 C6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 N    C14  H13  H14
CONECT      C14    4 N1   C13  H15  H16
CONECT      C15    4 N1   C16  H17  H18
CONECT      C16    4 C15  C17  O2   H19
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  CL
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C17  C21  H23
CONECT      O2     2 C16  H24
CONECT      CL     1 C19
CONECT      H1     1 N1
CONECT      H3     1 C8
CONECT      H4     1 O1
CONECT      H5     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C3
CONECT      H8     1 N
CONECT      H9     1 C
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 O2
END   
HET    EI5             52
HETNAM     EI5 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]a
HETNAM   2 EI5 mino]ethylamino]phenyl]benzoic acid
FORMUL      EI5    C23 H23 Cl1 N2 O3

RESIDUE   EI7     18
CONECT      N1     3 C4   C5   H1
CONECT      C2     3 C    C1   C3
CONECT      C4     4 N1   C3   H3   H4
CONECT      C5     4 N1   C1   H5   H6
CONECT      N      3 C    O1   H7
CONECT      C      3 C2   N    O
CONECT      O      1 C
CONECT      C1     3 C2   C5   O1
CONECT      C3     4 C2   C4   H8   H9
CONECT      O1     2 N    C1
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 N
CONECT      H8     1 C3
CONECT      H9     1 C3
END   
HET    EI7             18
HETSYN     EI7 gaboxadol
HETNAM     EI7 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
FORMUL      EI7    C6 H8 N2 O2

RESIDUE   EI8     50
CONECT      C1     2 C2   N1
CONECT      C10    3 C11  C14  C9
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  N3   H3
CONECT      C13    3 C14  N3   O1
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C7   H4
CONECT      C16    3 C17  C21  S1
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  S2
CONECT      C19    3 C18  C20  H6
CONECT      C2     3 C1   C23  C3
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C16  C20  H8
CONECT      C22    3 C23  C5   H9
CONECT      C23    3 C2   C22  H10
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C22  C4   C6
CONECT      C6     4 C5   N2   H13  H14
CONECT      C7     3 C15  C8   N2
CONECT      C8     3 C7   C9   H15
CONECT      C9     3 C10  C8   H16
CONECT      N1     1 C1
CONECT      N2     3 C6   C7   S1
CONECT      N3     3 C12  C13  H2
CONECT      O1     1 C13
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      S1     4 C16  N2   O2   O3
CONECT      S2     4 C18  O4   O5   F1
CONECT      H1     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      F1     1 S2
CONECT      H2     1 N3
END   
HET    EI8             50
HETNAM     EI8 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin
HETNAM   2 EI8 -7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
FORMUL      EI8    C23 H16 F1 N3 O5 S2

RESIDUE   EI9     48
CONECT      C1     3 C21  N1   O1
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  N3   H2
CONECT      C12    3 C13  N3   H3
CONECT      C13    3 C12  C9   H4
CONECT      C14    3 C15  C19  S1
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  S2
CONECT      C19    3 C14  C18  H8
CONECT      C2     3 C3   N1   H9
CONECT      C20    3 C21  C7   H10
CONECT      C21    3 C1   C20  C4
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C21  C3   C5
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C7   H14
CONECT      C7     3 C20  C6   N2
CONECT      C8     4 C9   N2   H15  H16
CONECT      C9     3 C10  C13  C8
CONECT      N1     3 C1   C2   H12
CONECT      N2     3 C7   C8   S1
CONECT      N3     2 C11  C12
CONECT      O1     1 C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      S1     4 C14  N2   O2   O3
CONECT      S2     4 C18  O4   O5   F1
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C2
CONECT      H10    1 C20
CONECT      H11    1 C3
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      F1     1 S2
CONECT      H12    1 N1
END   
HET    EI9             48
HETNAM     EI9 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)me
HETNAM   2 EI9 thyl]sulfamoyl}benzene-1-sulfonyl fluoride
FORMUL      EI9    C21 H16 F1 N3 O5 S2

RESIDUE   EIB     65
CONECT      CAA    3 CAB  OAC  OAD
CONECT      CAB    4 CAA  H1   H2   H3
CONECT      CAE    4 CAF  CAG  OAC  H4
CONECT      CAF    4 CAE  CAI  H5   H6
CONECT      CAG    3 CAE  CAH  CAK
CONECT      CAH    4 CAG  H7   H8   H9
CONECT      CAI    3 CAF  CAJ  H10
CONECT      CAJ    3 CAI  CAO  CAV
CONECT      CAK    3 CAG  CAL  H11
CONECT      CAL    4 CAK  CAM  OAR  H12
CONECT      CAM    4 CAL  CAN  CAP  H13
CONECT      CAN    4 CAM  CAO  OAU  H14
CONECT      CAO    4 CAJ  CAN  H15  H16
CONECT      CAP    4 CAM  CAQ  CAT  H17
CONECT      CAQ    3 CAP  OAR  OAS
CONECT      CAT    4 CAP  H18  H19  H20
CONECT      CAV    4 CAJ  OAW  H21  H22
CONECT      CAX    3 CAY  OAW  OAZ
CONECT      CAY    4 CAX  H23  H24  H25
CONECT      CBA    3 CBB  OAU  OBC
CONECT      CBB    3 CBA  CBD  CBE
CONECT      CBD    3 CBB  CBF  H27
CONECT      CBE    4 CBB  H29  H30  H31
CONECT      CBF    4 CBD  OBG  H32  H33
CONECT      OAC    2 CAA  CAE
CONECT      OAD    1 CAA
CONECT      OAR    2 CAL  CAQ
CONECT      OAS    1 CAQ
CONECT      OAU    2 CAN  CBA
CONECT      OAW    2 CAV  CAX
CONECT      OAZ    1 CAX
CONECT      OBC    1 CBA
CONECT      OBG    2 CBF  H34
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAP
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAV
CONECT      H22    1 CAV
CONECT      H23    1 CAY
CONECT      H24    1 CAY
CONECT      H25    1 CAY
CONECT      H27    1 CBD
CONECT      H29    1 CBE
CONECT      H30    1 CBE
CONECT      H31    1 CBE
CONECT      H32    1 CBF
CONECT      H33    1 CBF
CONECT      H34    1 OBG
END   
HET    EIB             65
HETSYN     EIB Bound form of Eupalinolide B
HETNAM     EIB [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymet
HETNAM   2 EIB hyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexah
HETNAM   3 EIB ydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl
HETNAM   4 EIB -but-2-enoate
FORMUL      EIB    C24 H32 O9

RESIDUE   EIC     52
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H1O1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H1O1    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO2    1 O2
END   
HET    EIC             52
HETSYN     EIC 9,12-LINOLEIC ACID
HETNAM     EIC LINOLEIC ACID
FORMUL      EIC    C18 H32 O2

RESIDUE   EID     62
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  N05  O04
CONECT      C06    3 C07  C11  N05
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C06  C10  H10
CONECT      C12    4 C13  C25  C27  N05
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  N15  H13  H14
CONECT      C16    4 C17  N15  H15  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C25  N15  H24  H25
CONECT      C25    4 C12  C24  C26  H26
CONECT      C26    4 C25  H27  H28  H29
CONECT      C27    3 C12  O28  O29
CONECT      C30    4 O29  H30  H31  H32
CONECT      N05    3 C03  C06  C12
CONECT      N15    3 C14  C16  C24
CONECT      O04    1 C03
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C30
END   
HET    EID             62
HETSYN     EID methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(pro
HETSYN   2 EID panoyl)amino]piperidine-4-carboxylate
HETNAM     EID Lofentanil
FORMUL      EID    C25 H32 N2 O3

RESIDUE   EIE     38
CONECT      N1     2 N2   C10
CONECT      C7     3 C8   N    O2
CONECT      C8     3 C7   C9   C13
CONECT      N2     2 N1   N3
CONECT      C9     3 C8   C10  H1
CONECT      O1     2 C1   C
CONECT      C1     4 O1   C2   H2   H3
CONECT      C5     4 C4   N    H4   H5
CONECT      C6     4 N    H6   H7   H8
CONECT      N3     1 N2
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C    N5
CONECT      C2     4 C1   H10  H11  H12
CONECT      N4     3 C4   C13  C14
CONECT      N      3 C7   C5   C6
CONECT      C      3 O1   C3   O
CONECT      O      1 C
CONECT      C10    3 N1   C9   C11
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C8   N4   C12
CONECT      C14    3 N4   N5   H15
CONECT      N5     2 C3   C14
CONECT      O2     1 C7
CONECT      H1     1 C9
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
END   
HET    EIE             38
HETNAM     EIE ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methy
HETNAM   2 EIE l-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepi
HETNAM   3 EIE ne-3-carboxylate
FORMUL      EIE    C15 H14 N6 O3

RESIDUE   EIG     60
CONECT      C10    4 C13  C08  N02  H1
CONECT      C13    4 C10  C14  H2   H3
CONECT      C15    4 C14  C16  C18  H4
CONECT      C17    3 C20  C14  C19
CONECT      C20    3 C17  O03  H6
CONECT      C21    4 C18  H7   H8   H9
CONECT      C22    4 O03  H10  H11  H12
CONECT      C01    3 C02  C07  N01
CONECT      C02    3 C01  C03  H13
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C03  C05  H15
CONECT      C05    3 C04  C07  O01
CONECT      C06    4 O01  H16  H17  H18
CONECT      C07    3 C01  C05  C09
CONECT      C08    4 C10  C09  C12  N01
CONECT      C09    3 C07  C08  O02
CONECT      C11    4 C12  N02  H19  H20
CONECT      C12    4 C08  C11  H21  H22
CONECT      C14    4 C13  C15  C17  H23
CONECT      C16    4 C15  N02  H25  H26
CONECT      C18    4 C15  C21  H27  H28
CONECT      C19    3 C17  O04  O05
CONECT      C23    4 O04  H29  H30  H31
CONECT      N01    3 C01  C08  H32
CONECT      N02    3 C10  C11  C16
CONECT      O01    2 C05  C06
CONECT      O02    1 C09
CONECT      O03    2 C20  C22
CONECT      O04    2 C19  C23
CONECT      O05    1 C19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C02
CONECT      H14    1 C03
CONECT      H15    1 C04
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C06
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 N01
END   
HET    EIG             60
HETSYN     EIG methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-di
HETSYN   2 EIG hydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymet
HETSYN   3 EIG hylidene)butanoate
HETNAM     EIG Mitragynine pseudoindoxyl
FORMUL      EIG    C23 H30 N2 O5

RESIDUE   EIJ    144
CONECT      C21    4 C20  O22  H1   H2
CONECT      C25    4 C23  C26  H3   H4
CONECT      C01    4 C02  H5   H6   C3
CONECT      C02    4 C01  C03  H8   H9
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  H12
CONECT      C05    4 C04  C06  H14  H15
CONECT      C06    3 C05  C07  H16
CONECT      C07    3 C06  C08  H18
CONECT      C08    4 C07  C09  H20  H21
CONECT      C09    3 C08  C10  H22
CONECT      C10    3 C09  C11  H24
CONECT      C11    4 C10  C12  H26  H27
CONECT      C12    3 C11  C13  H28
CONECT      C13    3 C12  C14  H30
CONECT      C14    4 C13  C15  H32  H33
CONECT      C15    4 C14  C16  H34  H35
CONECT      C16    4 C15  C17  H36  H37
CONECT      C17    3 C16  O18  O19
CONECT      C20    4 C21  C40  O19  H38
CONECT      C23    3 C25  O22  O24
CONECT      C26    4 C25  C27  H39  H40
CONECT      C27    4 C26  C28  H41  H42
CONECT      C28    4 C27  C29  H43  H44
CONECT      C29    4 C28  C30  H45  H46
CONECT      C30    4 C29  C31  H47  H48
CONECT      C31    4 C30  C32  H49  H50
CONECT      C32    4 C31  C33  H51  H52
CONECT      C33    4 C32  C34  H53  H54
CONECT      C34    4 C33  C35  H55  H56
CONECT      C35    4 C34  C36  H57  H58
CONECT      C36    4 C35  C37  H59  H60
CONECT      C37    4 C36  C38  H61  H62
CONECT      C38    4 C37  C39  H63  H64
CONECT      C39    4 C38  H65  H66  C1
CONECT      C40    4 C20  O41  H68  H69
CONECT      C46    4 C47  C55  O45  H70
CONECT      C47    4 C46  C49  O48  H71
CONECT      C49    4 C47  C51  O50  H72
CONECT      C51    4 C49  C53  O52  H73
CONECT      C53    4 C51  C55  O54  H74
CONECT      C55    4 C46  C53  O56  H75
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      O22    2 C21  C23
CONECT      O24    1 C23
CONECT      O41    2 C40  P42
CONECT      O43    1 P42
CONECT      O44    2 P42  H76
CONECT      O45    2 C46  P42
CONECT      O48    2 C47  H77
CONECT      O50    2 C49  H78
CONECT      O52    2 C51  H79
CONECT      O54    2 C53  H80
CONECT      O56    2 C55  H81
CONECT      P42    4 O41  O43  O44  O45
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H12    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H18    1 C07
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C09
CONECT      H24    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H30    1 C13
CONECT      H32    1 C14
CONECT      H33    1 C14
CONECT      H34    1 C15
CONECT      H35    1 C15
CONECT      H36    1 C16
CONECT      H37    1 C16
CONECT      H38    1 C20
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C27
CONECT      H42    1 C27
CONECT      H43    1 C28
CONECT      H44    1 C28
CONECT      H45    1 C29
CONECT      H46    1 C29
CONECT      H47    1 C30
CONECT      H48    1 C30
CONECT      H49    1 C31
CONECT      H50    1 C31
CONECT      H51    1 C32
CONECT      H52    1 C32
CONECT      H53    1 C33
CONECT      H54    1 C33
CONECT      H55    1 C34
CONECT      H56    1 C34
CONECT      H57    1 C35
CONECT      H58    1 C35
CONECT      H59    1 C36
CONECT      H60    1 C36
CONECT      H61    1 C37
CONECT      H62    1 C37
CONECT      H63    1 C38
CONECT      H64    1 C38
CONECT      H65    1 C39
CONECT      H66    1 C39
CONECT      H68    1 C40
CONECT      H69    1 C40
CONECT      H70    1 C46
CONECT      H71    1 C47
CONECT      H72    1 C49
CONECT      H73    1 C51
CONECT      H74    1 C53
CONECT      H75    1 C55
xxCONECT      H76    1 O44
CONECT      H77    1 O48
CONECT      H78    1 O50
CONECT      H79    1 O52
CONECT      H80    1 O54
CONECT      H81    1 O56
CONECT      C1     4 C39  C2   H7   H11
CONECT      C2     4 C1   H13  H17  H19
CONECT      C3     4 C01  C4   H23  H25
CONECT      C4     4 C3   C5   H29  H31
CONECT      C5     4 C4   H67  H82  H83
CONECT      H7     1 C1
CONECT      H11    1 C1
CONECT      H13    1 C2
CONECT      H17    1 C2
CONECT      H19    1 C2
CONECT      H23    1 C3
CONECT      H25    1 C3
CONECT      H29    1 C4
CONECT      H31    1 C4
CONECT      H67    1 C5
CONECT      H82    1 C5
CONECT      H83    1 C5
END   
HET    EIJ            144
HETNAM     EIJ (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pen
HETNAM   2 EIJ tahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyl
HETNAM   3 EIJ oxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraen
HETNAM   4 EIJ oate
FORMUL      EIJ    C47 H83 O13 P1

RESIDUE   EIK     45
CONECT      C12    4 C13  C9   H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  N18  N15
CONECT      C16    3 C22  N17  N15
CONECT      C19    3 C20  C24  N17
CONECT      C20    3 C19  N21  H5
CONECT      C22    3 C16  C23  N21
CONECT      C23    4 C22  H6   H7   H8
CONECT      C24    4 C19  H9   H10  H11
CONECT      C1     3 C2   C6   H12
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H14
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      C7     3 C3   C11  N8
CONECT      C11    3 C7   N10  H17
CONECT      C9     3 C12  N10  N8
CONECT      C25    4 N10  H18  H19  H20
CONECT      N10    3 C11  C9   C25
CONECT      N8     2 C7   C9
CONECT      N18    2 C14  N17
CONECT      N17    3 C16  C19  N18
CONECT      N21    2 C20  C22
CONECT      N15    2 C14  C16
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C11
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    EIK             45
HETNAM     EIK 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethy
HETNAM   2 EIK l]-[1,2,4]triazolo[1,5-a]pyrazine
FORMUL      EIK    C19 H20 N6

RESIDUE   EIM     78
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C1   C5   C9   C20
CONECT      C7     4 C5   C8   O31  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C6   C8   C19  H9
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  O22  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  O21  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  H18 H18A
CONECT      C19    4 C9   C23  C24  H19
CONECT      C20    4 C6   H20 H20A H20B
CONECT      O21    2 C16 HO21
CONECT      O22    2 C14 HO22
CONECT      C23    4 C19  H23 H23A H23B
CONECT      C24    4 C19  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  C29  O30
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      O30    2 C27 HO30
CONECT      O31    2 C7   C33
CONECT      C33    4 O31  H33 H33A H33B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HO30    1 O30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    EIM             78
HETNAM     EIM (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy
HETNAM   2 EIM -6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7
HETNAM   3 EIM -hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   4 EIM -cyclohexane-1,3-diol
FORMUL      EIM    C28 H46 O4

RESIDUE   EIN     48
CONECT      C14    3 C15  C2   C4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C1   O1
CONECT      C1     3 C17  C2   H1
CONECT      C2     3 C14  C1   H2
CONECT      O1     2 C17  C3
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C14  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C10  HN1
CONECT      C10    4 N1   C11  P1   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      P1     4 C10  O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    EIN             48
HETNAM     EIN (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}
HETNAM   2 EIN -2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      EIN    C17 H22 N1 O6 P1 S1

RESIDUE   EIO     42
CONECT      C13    4 C08  H1   H2   H3
CONECT      C15    3 N14  N18  S16
CONECT      C17    4 S16  H4   H5   H6
CONECT      C20    4 C03  C19  H7   H8
CONECT      C03    4 C20  C04  C19  S02
CONECT      C04    3 C03  C05  N18
CONECT      C05    3 C04  C06  H9
CONECT      C06    3 C05  N07  N14
CONECT      C08    4 C13  C09  N07  H10
CONECT      C09    4 C08  O10  H11  H12
CONECT      C11    4 C12  O10  H13  H14
CONECT      C12    4 C11  N07  H15  H16
CONECT      C19    4 C20  C03  H17  H18
CONECT      N01    2 S02  H19
CONECT      N07    3 C06  C08  C12
CONECT      N14    2 C15  C06
CONECT      N18    2 C15  C04
CONECT      N21    2 S02  H21
CONECT      O10    2 C09  C11
CONECT      O22    1 S02
CONECT      S02    4 C03  N01  N21  O22
CONECT      S16    2 C15  C17
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C05
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 N01
CONECT      H21    1 N21
END   
HET    EIO             42
HETNAM     EIO (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclo
HETNAM   2 EIO propyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorph
HETNAM   3 EIO oline
FORMUL      EIO    C13 H20 N5 O2 S2 1+

RESIDUE   EIP     29
CONECT      O1     2 P4   HO1
CONECT      O2     2 P4   HO2
CONECT      O3     1 P4
CONECT      P4     4 O1   O2   O3   O5
CONECT      O5     2 P4   P8
CONECT      O6     2 P8   HO6
CONECT      O7     1 P8
CONECT      P8     4 O5   O6   O7   O9
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  O15 H131 H132
CONECT      C14    4 C12 H141 H142 H143
CONECT      O15    2 C13  H15
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
xxCONECT      HO6    1 O6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 O15
END   
HET    EIP             29
HETNAM     EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      EIP    C5 H14 O8 P2

RESIDUE   EIQ     39
CONECT      C11    3 C4   C12  H10
CONECT      C4     3 C11  C5   C3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   N2   H7
CONECT      N1     3 C1   S1   H1
CONECT      C1     3 N1   C2   C12
CONECT      O1     1 S1
CONECT      N2     2 C8   C9
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C4   C2   H3
CONECT      C10    3 C6   C9   H9
CONECT      C12    3 C11  C1   H11
CONECT      C13    3 C14  C18  S1
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  H16
CONECT      C9     3 N2   C10  H8
CONECT      S1     4 N1   O1   O2   C13
CONECT      H10    1 C11
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C10
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H8     1 C9
END   
HET    EIQ             39
HETNAM     EIQ ~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
FORMUL      EIQ    C18 H16 N2 O2 S

RESIDUE   EIS    118
CONECT      C43    4 O    C44  O6   H1
CONECT      O      2 C43  C
CONECT      C44    4 C43  O3   C45  H2
CONECT      O3     2 C44  H3
CONECT      C45    4 C44  C46  O4   H4
CONECT      C46    4 C45  O5   C47  H5
CONECT      O5     2 C46  H6
CONECT      C47    4 C46  C48  O6   H7
CONECT      C48    4 C47  O7   H8   H9
CONECT      O7     2 C48  H10
CONECT      O6     2 C43  C47
CONECT      O1     2 C2   H11
CONECT      C2     4 O1   C1   C3   H12
CONECT      C1     4 C2   N    C    H13
CONECT      N      3 C1   C18  H14
CONECT      C      4 O    C1   H15  H16
CONECT      C3     3 C2   C4   H17
CONECT      C4     3 C3   C5   H20
CONECT      C5     4 C4   C6   H21  H22
CONECT      C6     4 C5   C7   H23  H24
CONECT      C7     4 C6   C8   H25  H26
CONECT      C8     4 C7   C9   H27  H28
CONECT      C9     4 C8   C10  H29  H30
CONECT      C10    4 C9   C11  H31  H32
CONECT      C11    4 C10  C12  H33  H34
CONECT      C12    4 C11  C13  H35  H36
CONECT      C13    4 C12  C14  H37  H38
CONECT      C14    4 C13  C15  H39  H40
CONECT      C15    4 C14  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C16  H45  H46  H47
CONECT      C29    4 C28  H48  H49  H50
CONECT      C28    4 C29  C27  H51  H52
CONECT      C27    4 C28  C26  H53  H54
CONECT      C26    4 C27  C25  H55  H56
CONECT      C25    4 C26  C24  H57  H58
CONECT      C24    4 C25  C23  H59  H60
CONECT      C23    4 C24  C22  H61  H62
CONECT      C22    4 C23  C21  H63  H64
CONECT      C21    4 C22  C20  H65  H66
CONECT      C20    4 C21  C19  H67  H68
CONECT      C19    4 C20  C18  H69  H70
CONECT      C18    3 N    C19  O2
CONECT      O2     1 C18
CONECT      S      4 O4   O10  O9   O8
CONECT      O4     2 C45  S
CONECT      O10    2 S    H18
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      H1     1 C43
CONECT      H2     1 C44
CONECT      H3     1 O3
CONECT      H4     1 C45
CONECT      H5     1 C46
CONECT      H6     1 O5
CONECT      H7     1 C47
CONECT      H8     1 C48
CONECT      H9     1 C48
CONECT      H10    1 O7
CONECT      H11    1 O1
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 N
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C13
CONECT      H38    1 C13
CONECT      H39    1 C14
CONECT      H40    1 C14
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C17
CONECT      H48    1 C29
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C28
CONECT      H52    1 C28
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H55    1 C26
CONECT      H56    1 C26
CONECT      H57    1 C25
CONECT      H58    1 C25
CONECT      H59    1 C24
CONECT      H60    1 C24
CONECT      H61    1 C23
CONECT      H62    1 C23
CONECT      H63    1 C22
CONECT      H64    1 C22
CONECT      H65    1 C21
CONECT      H66    1 C21
CONECT      H67    1 C20
CONECT      H68    1 C20
CONECT      H69    1 C19
CONECT      H70    1 C19
CONECT      H18    1 O10
END   
HET    EIS            118
HETNAM     EIS N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyr
HETNAM   2 EIS anosyl)oxy]octadec-4-en-2-yl}dodecanamide
FORMUL      EIS    C36 H69 N1 O11 S1

RESIDUE   EIT     50
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  ND' HC'1 HC'2
CONECT      ND'    3 CC'  CE'  CH'
CONECT      CE'    3 ND'  NF'  HE'
CONECT      NF'    2 CE'  CG'
CONECT      CG'    3 NF'  CH'  HG'
CONECT      CH'    3 ND'  CG'  HH'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      HE'    1 CE'
CONECT      HG'    1 CG'
CONECT      HH'    1 CH'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EIT             50
HETSYN     EIT 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE
HETNAM     EIT ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-
HETNAM   2 EIT (5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETR
HETNAM   3 EIT AHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      EIT    C15 H21 N4 O9 P1

RESIDUE   EIV     14
CONECT      C06    3 C09  N03  N05
CONECT      C07    4 N03  H1   H2   H3
CONECT      C08    3 N03  N04  H4
CONECT      C09    3 C06  N04  H5
CONECT      N03    3 C06  C07  C08
CONECT      N04    2 C08  C09
CONECT      N05    3 C06  O01  O02
CONECT      O01    1 N05
CONECT      O02    1 N05
CONECT      H1     1 C07
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
END   
HET    EIV             14
HETNAM     EIV 1-methyl-5-nitro-1H-imidazole
FORMUL      EIV    C4 H5 N3 O2

RESIDUE   EIW    336
CONECT      CAL    4 CAK  CAM  H1   H2
CONECT      CAP    4 CAO  CAQ  H3   H4
CONECT      CAR    4 CAQ  CAS  H5   H6
CONECT      CAT    4 CAS  H7   H8   H9
CONECT      CBA    4 CBB  CB9  H10  H11
CONECT      CBB    4 CBA  CBC  H12  H13
CONECT      CBC    4 CBB  CBD  H14  H15
CONECT      CBE    4 CBD  CBF  H16  H17
CONECT      CBG    4 CBF  H18  H19  H20
CONECT      CBI    4 OBS  O48  CBJ  H21
CONECT      CBK    4 CBJ  CBL  OBQ  H22
CONECT      CBM    4 OBS  CBL  CBN  H23
CONECT      CBV    4 OBQ  CBW  OCF  H24
CONECT      CBX    4 CBW  CBY  OCD  H25
CONECT      CBZ    4 CBY  CCA  OCF  H26
CONECT      CCB    4 CCA  OCH  H27  H28
CONECT      OAZ    1 CAK
CONECT      OBH    1 CB2
CONECT      OBS    2 CBI  CBM
CONECT      OBU    2 CBO  H29
CONECT      OB1    2 CB2  CB0
CONECT      CB2    3 OBH  OB1  CB3
CONECT      CB3    4 CB2  CB4  H30  H31
CONECT      C02    4 C03  CB0  O01  H32
CONECT      C03    4 C02  C04  OAB  H33
CONECT      C04    4 C03  O05  H34  H35
CONECT      C06    4 C07  O05  O38  H36
CONECT      C07    4 C06  C78  N08  H37
CONECT      C09    3 C10  N08  O37
CONECT      C10    4 C09  C11  H38  H39
CONECT      C11    4 C10  C26  O12  H40
CONECT      C13    3 C14  O12  O25
CONECT      C14    4 C13  C15  H41  H42
CONECT      C15    4 C14  C16  H43  H44
CONECT      C16    4 C15  C17  H45  H46
CONECT      C17    4 C16  C18  H47  H48
CONECT      C18    4 C17  C19  H49  H50
CONECT      C19    4 C18  C20  H51  H52
CONECT      C20    4 C19  H53  H54  H55
CONECT      C26    4 C11  C27  H56  H57
CONECT      C27    4 C26  C28  H58  H59
CONECT      C28    4 C27  C29  H60  H61
CONECT      C29    4 C28  C30  H62  H63
CONECT      C30    4 C29  C31  H64  H65
CONECT      C31    4 C30  C32  H66  H67
CONECT      C32    4 C31  C33  H68  H69
CONECT      C33    4 C32  C34  H70  H71
CONECT      C34    4 C33  C35  H72  H73
CONECT      C35    4 C34  C36  H74  H75
CONECT      C36    4 C35  H76  H77  H78
CONECT      C39    4 C40  C72  O38  H79
CONECT      C40    4 C39  O41  H80  H81
CONECT      C42    4 C43  C46  O41  O71
CONECT      C43    3 C42  O44  O45
CONECT      C46    4 C42  C47  H82  H83
CONECT      C47    4 C46  C64  O48  H84
CONECT      C64    4 C47  C66  O65  H85
CONECT      C66    4 C64  C67  O71  H86
CONECT      C67    4 C66  C69  O68  H87
CONECT      C69    4 C67  O70  H88  H89
CONECT      C72    4 C39  C78  O73  H90
CONECT      C78    4 C07  C72  O79  H91
CONECT      C80    3 C81  O79  OAA
CONECT      C81    4 C80  C82  H92  H93
CONECT      C82    4 C81  C99  O83  H94
CONECT      C84    3 C85  O83  O98
CONECT      C85    4 C84  C86  H95  H96
CONECT      C86    4 C85  C87  H97  H98
CONECT      C87    4 C86  C88  H99 H100
CONECT      C88    4 C87  C89 H101 H102
CONECT      C89    4 C88  C90 H103 H104
CONECT      C90    4 C89  C91 H105 H106
CONECT      C91    4 C90  C92 H107 H108
CONECT      C92    4 C91 H109 H110 H111
CONECT      C99    4 C82  CA0 H112 H113
CONECT      CA0    4 C99  CA1 H114 H115
CONECT      CA1    4 CA0  CA2 H116 H117
CONECT      CA2    4 CA1  CA3 H118 H119
CONECT      CA3    4 CA2  CA4 H120 H121
CONECT      CA4    4 CA3  CA5 H122 H123
CONECT      CA5    4 CA4  CA6 H124 H125
CONECT      CA6    4 CA5  CA7 H126 H127
CONECT      CA7    4 CA6  CA8 H128 H129
CONECT      CA8    4 CA7  CA9 H130 H131
CONECT      CA9    4 CA8 H132 H133 H134
CONECT      CAC    4 CAI  OAB  OAD H135
CONECT      CAI    4 CAC  CB0  NAJ H136
CONECT      CAK    3 CAL  OAZ  NAJ
CONECT      CAM    4 CAL  CAO  OAN H137
CONECT      CAO    4 CAP  CAM H138 H139
CONECT      CAQ    4 CAP  CAR H140 H141
CONECT      CAS    4 CAR  CAT H142 H143
CONECT      CB0    4 OB1  C02  CAI H144
CONECT      CB4    4 CB3  CB6  OB5 H145
CONECT      CB6    4 CB4  CB7 H146 H147
CONECT      CB7    4 CB6  CB8 H148 H149
CONECT      CB8    4 CB7  CB9 H150 H151
CONECT      CB9    4 CBA  CB8 H152 H153
CONECT      CBD    4 CBC  CBE H154 H155
CONECT      CBF    4 CBE  CBG H156 H157
CONECT      N08    3 C07  C09 H158
CONECT      NAJ    3 CAI  CAK H159
CONECT      O01    2 C02 H160
CONECT      O05    2 C04  C06
CONECT      O12    2 C11  C13
CONECT      O25    1 C13
CONECT      O37    1 C09
CONECT      O38    2 C06  C39
CONECT      O41    2 C40  C42
CONECT      O44    2 C43 H161
CONECT      O45    1 C43
CONECT      O48    2 CBI  C47
CONECT      O65    2 C64 H162
CONECT      O68    2 C67 H163
CONECT      O70    2 C69 H164
CONECT      O71    2 C42  C66
CONECT      O73    2 C72  P74
CONECT      O75    2 P74 H165
CONECT      O76    2 P74 H166
CONECT      O77    1 P74
CONECT      O79    2 C78  C80
CONECT      O83    2 C82  C84
CONECT      O98    1 C84
CONECT      OAA    1 C80
CONECT      OAB    2 C03  CAC
CONECT      OAD    2 CAC  PAE
CONECT      OAF    2 PAE H167
CONECT      OAG    2 PAE H168
CONECT      OAH    1 PAE
CONECT      OAN    2 CAM H169
CONECT      OB5    2 CB4 H170
CONECT      P74    4 O73  O75  O76  O77
CONECT      PAE    4 OAD  OAF  OAG  OAH
CONECT      CBJ    4 CBI  CBK  OBP H171
CONECT      CBL    4 CBK  CBM  OBR H172
CONECT      CBN    4 CBM  CBO  OBT H173
CONECT      CBO    4 OBU  CBN H174 H175
CONECT      OBP    2 CBJ H176
CONECT      OBQ    2 CBK  CBV
CONECT      OBR    2 CBL H177
CONECT      OBT    2 CBN H178
CONECT      CBW    4 CBV  CBX  OCC H179
CONECT      CBY    4 CBX  CBZ  OCE H180
CONECT      CCA    4 CBZ  CCB  OCG H181
CONECT      OCC    2 CBW H182
CONECT      OCD    2 CBX H183
CONECT      OCE    2 CBY H184
CONECT      OCF    2 CBV  CBZ
CONECT      OCG    2 CCA H185
CONECT      OCH    2 CCB H186
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAP
CONECT      H4     1 CAP
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CBA
CONECT      H11    1 CBA
CONECT      H12    1 CBB
CONECT      H13    1 CBB
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H16    1 CBE
CONECT      H17    1 CBE
CONECT      H18    1 CBG
CONECT      H19    1 CBG
CONECT      H20    1 CBG
CONECT      H21    1 CBI
CONECT      H22    1 CBK
CONECT      H23    1 CBM
CONECT      H24    1 CBV
CONECT      H25    1 CBX
CONECT      H26    1 CBZ
CONECT      H27    1 CCB
CONECT      H28    1 CCB
CONECT      H29    1 OBU
CONECT      H30    1 CB3
CONECT      H31    1 CB3
CONECT      H32    1 C02
CONECT      H33    1 C03
CONECT      H34    1 C04
CONECT      H35    1 C04
CONECT      H36    1 C06
CONECT      H37    1 C07
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C11
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C15
CONECT      H44    1 C15
CONECT      H45    1 C16
CONECT      H46    1 C16
CONECT      H47    1 C17
CONECT      H48    1 C17
CONECT      H49    1 C18
CONECT      H50    1 C18
CONECT      H51    1 C19
CONECT      H52    1 C19
CONECT      H53    1 C20
CONECT      H54    1 C20
CONECT      H55    1 C20
CONECT      H56    1 C26
CONECT      H57    1 C26
CONECT      H58    1 C27
CONECT      H59    1 C27
CONECT      H60    1 C28
CONECT      H61    1 C28
CONECT      H62    1 C29
CONECT      H63    1 C29
CONECT      H64    1 C30
CONECT      H65    1 C30
CONECT      H66    1 C31
CONECT      H67    1 C31
CONECT      H68    1 C32
CONECT      H69    1 C32
CONECT      H70    1 C33
CONECT      H71    1 C33
CONECT      H72    1 C34
CONECT      H73    1 C34
CONECT      H74    1 C35
CONECT      H75    1 C35
CONECT      H76    1 C36
CONECT      H77    1 C36
CONECT      H78    1 C36
CONECT      H79    1 C39
CONECT      H80    1 C40
CONECT      H81    1 C40
CONECT      H82    1 C46
CONECT      H83    1 C46
CONECT      H84    1 C47
CONECT      H85    1 C64
CONECT      H86    1 C66
CONECT      H87    1 C67
CONECT      H88    1 C69
CONECT      H89    1 C69
CONECT      H90    1 C72
CONECT      H91    1 C78
CONECT      H92    1 C81
CONECT      H93    1 C81
CONECT      H94    1 C82
CONECT      H95    1 C85
CONECT      H96    1 C85
CONECT      H97    1 C86
CONECT      H98    1 C86
CONECT      H99    1 C87
CONECT     H100    1 C87
CONECT     H101    1 C88
CONECT     H102    1 C88
CONECT     H103    1 C89
CONECT     H104    1 C89
CONECT     H105    1 C90
CONECT     H106    1 C90
CONECT     H107    1 C91
CONECT     H108    1 C91
CONECT     H109    1 C92
CONECT     H110    1 C92
CONECT     H111    1 C92
CONECT     H112    1 C99
CONECT     H113    1 C99
CONECT     H114    1 CA0
CONECT     H115    1 CA0
CONECT     H116    1 CA1
CONECT     H117    1 CA1
CONECT     H118    1 CA2
CONECT     H119    1 CA2
CONECT     H120    1 CA3
CONECT     H121    1 CA3
CONECT     H122    1 CA4
CONECT     H123    1 CA4
CONECT     H124    1 CA5
CONECT     H125    1 CA5
CONECT     H126    1 CA6
CONECT     H127    1 CA6
CONECT     H128    1 CA7
CONECT     H129    1 CA7
CONECT     H130    1 CA8
CONECT     H131    1 CA8
CONECT     H132    1 CA9
CONECT     H133    1 CA9
CONECT     H134    1 CA9
CONECT     H135    1 CAC
CONECT     H136    1 CAI
CONECT     H137    1 CAM
CONECT     H138    1 CAO
CONECT     H139    1 CAO
CONECT     H140    1 CAQ
CONECT     H141    1 CAQ
CONECT     H142    1 CAS
CONECT     H143    1 CAS
CONECT     H144    1 CB0
CONECT     H145    1 CB4
CONECT     H146    1 CB6
CONECT     H147    1 CB6
CONECT     H148    1 CB7
CONECT     H149    1 CB7
CONECT     H150    1 CB8
CONECT     H151    1 CB8
CONECT     H152    1 CB9
CONECT     H153    1 CB9
CONECT     H154    1 CBD
CONECT     H155    1 CBD
CONECT     H156    1 CBF
CONECT     H157    1 CBF
CONECT     H158    1 N08
CONECT     H159    1 NAJ
CONECT     H160    1 O01
CONECT     H161    1 O44
CONECT     H162    1 O65
CONECT     H163    1 O68
CONECT     H164    1 O70
xxCONECT     H165    1 O75
xxCONECT     H166    1 O76
xxCONECT     H167    1 OAF
xxCONECT     H168    1 OAG
CONECT     H169    1 OAN
CONECT     H170    1 OB5
CONECT     H171    1 CBJ
CONECT     H172    1 CBL
CONECT     H173    1 CBN
CONECT     H174    1 CBO
CONECT     H175    1 CBO
CONECT     H176    1 OBP
CONECT     H177    1 OBR
CONECT     H178    1 OBT
CONECT     H179    1 CBW
CONECT     H180    1 CBY
CONECT     H181    1 CCA
CONECT     H182    1 OCC
CONECT     H183    1 OCD
CONECT     H184    1 OCE
CONECT     H185    1 OCG
CONECT     H186    1 OCH
END   
HET    EIW            336
HETNAM     EIW (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)e
HETNAM   2 EIW thyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2
HETNAM   3 EIW -bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})
HETNAM   4 EIW -6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl
HETNAM   5 EIW )oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R
HETNAM   6 EIW },3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetr
HETNAM   7 EIW adecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]am
HETNAM   8 EIW ino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[
HETNAM   9 EIW [(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidany
HETNAM  10 EIW ltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-
HETNAM  11 EIW phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carb
HETNAM  12 EIW oxylic acid
FORMUL      EIW    C102 H186 N2 O44 P2

RESIDUE   EIX     40
CONECT      SG     2 C6   H1
CONECT      C1'    4 C2'  N1   O4'  H2
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3'  H3   H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4     3 C5   N3   N4
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5     4 C4   C6   CM5  F
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      C6     4 SG   C5   N1   H9
CONECT      CM5    4 C5   H10  H11  H12
CONECT      F      1 C5
CONECT      N1     3 C1'  C2   C6
CONECT      N3     2 C2   C4
CONECT      N4     3 C4   H14  H18
CONECT      O2     1 C2
CONECT      O3'    2 C3'  HO3
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      OP3    2 P    H16
CONECT      OP2    2 P    H17
CONECT      P      4 O5'  OP3  OP2  OP1
CONECT      H1     1 SG
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C6
CONECT      H10    1 CM5
CONECT      H11    1 CM5
CONECT      H12    1 CM5
CONECT      H14    1 N4
CONECT      HO3    1 O3'
CONECT      H16    1 OP3
CONECT      H17    1 OP2
CONECT      OP1    1 P
CONECT      H18    1 N4
END   
HET    EIX             40
HETNAM     EIX [(2R,3S,5S)-5-[(4R,5R)-6-azanyl-5-fluoranyl-5-methyl-2-
HETNAM   2 EIX oxidanylidene-4-sulfanyl-4H-pyrimidin-3-yl]-3-oxidanyl-
HETNAM   3 EIX oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      EIX    C10 H17 F N3 O7 P S

RESIDUE   EIZ     47
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   N7
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   H26
CONECT      C5     3 S1   C4   C6
CONECT      C6     3 C5   C8   C12
CONECT      N7     3 C2   C13  H27
CONECT      C8     3 C6   C9   H28
CONECT      C9     3 C8   C10  H29
CONECT      C10    3 C9   C11  H30
CONECT      C11    3 C10  C12  H31
CONECT      C12    3 C6   C11  H32
CONECT      C13    3 N7   O14  O15
CONECT      O14    2 C13  C16
CONECT      O15    1 C13
CONECT      C16    4 O14  C17  C18  C19
CONECT      C17    4 C16  H33  H34  H35
CONECT      C18    4 C16  H36  H37  H38
CONECT      C19    4 C16  H40  H41  H39
CONECT      C20    3 C3   N21  O22
CONECT      N21    3 C20  C23  H42
CONECT      O22    1 C20
CONECT      C23    4 N21  C24  H44  H43
CONECT      C24    4 C23  O25  H46  H45
CONECT      O25    2 C24  H47
CONECT      H27    1 N7
CONECT      H28    1 C8
CONECT      H29    1 C9
CONECT      H30    1 C10
CONECT      H31    1 C11
CONECT      H32    1 C12
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H40    1 C19
CONECT      H41    1 C19
CONECT      H39    1 C19
CONECT      H42    1 N21
CONECT      H44    1 C23
CONECT      H43    1 C23
CONECT      H46    1 C24
CONECT      H45    1 C24
CONECT      H47    1 O25
CONECT      H26    1 C4
END   
HET    EIZ             47
HETSYN     EIZ (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pe
HETSYN   2 EIZ ntanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
HETNAM     EIZ tert-butyl N-[3-(2-hydroxyethylcarbamoyl)-5-phenyl-thio
HETNAM   2 EIZ phen-2-yl]carbamate
FORMUL      EIZ    C18 H22 N2 O4 S

RESIDUE   EJ1     49
CONECT      C2     3 C3   C2A  N1
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H1
CONECT      CB     4 CA   CG   H2   H3
CONECT      O3     2 C3   H4
CONECT      O1P    2 P    H5
CONECT      O2P    2 P    H6
CONECT      O3P    1 P
CONECT      O4P    2 P    C5A
CONECT      N      2 C4A  CA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C2A    4 C2   H7   H8   H9
CONECT      C4A    3 C4   N    H10
CONECT      C5A    4 C5   O4P  H12  H13
CONECT      N1     3 C2   C6   H11
CONECT      CA     3 CB   N    C
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     4 CB   CD   H15  H16
CONECT      CD     4 CG   NE   H17  H18
CONECT      NE     3 CD   CZ   H19
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   H20  H21
CONECT      NH2    2 CZ   H22
CONECT      OXT    2 C    H14
CONECT      H1     1 C6
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 O3
xxCONECT      H5     1 O1P
xxCONECT      H6     1 O2P
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 C2A
CONECT      H10    1 C4A
CONECT      H12    1 C5A
CONECT      H13    1 C5A
CONECT      H15    1 CG
CONECT      H16    1 CG
CONECT      H17    1 CD
CONECT      H18    1 CD
CONECT      H19    1 NE
CONECT      H20    1 NH1
CONECT      H21    1 NH1
CONECT      H22    1 NH2
CONECT      H11    1 N1
CONECT      H14    1 OXT
END   
HET    EJ1             49
HETNAM     EJ1 (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(
HETNAM   2 EJ1 phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}
HETNAM   3 EJ1 pentanoic acid
FORMUL      EJ1    C14 H22 N5 O7 P1

RESIDUE   EJ2      9
CONECT      FE     4 C1   C2   C3   H
CONECT      NI     1 H
CONECT      C1     2 FE   N1
CONECT      N1     1 C1
CONECT      C2     2 FE   N2
CONECT      N2     1 C2
CONECT      C3     2 FE   O3
CONECT      O3     1 C3
CONECT      H      2 FE   NI
END   
HET    EJ2              9
HETNAM     EJ2 NI-FE REDUCED ACTIVE CENTER
FORMUL      EJ2    C3 H1 Fe1 N2 Ni1 O1 1+

RESIDUE   EJ3     52
CONECT      CBD    4 CBC  H1   H2   H3
CONECT      CBC    3 CBD  OBE  NAG
CONECT      OBE    1 CBC
CONECT      NAG    3 CBC  CAH  CAD
CONECT      CAH    3 NAG  CAI  H4
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H5
CONECT      CAB    3 CAC  CAA  H6
CONECT      CAA    3 CAB  OBF  CAF
CONECT      OBF    2 CAA  CBG
CONECT      CBG    4 OBF  H7   H8   H9
CONECT      CAF    3 CAA  CAE  H10
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAI    3 CAH  CAE  CAJ
CONECT      CAJ    3 CAI  OAK  NAL
CONECT      OAK    1 CAJ
CONECT      NAL    3 CAJ  CAM  H11
CONECT      CAM    3 NAL  CAN  CAR
CONECT      CAN    3 CAM  FAS  CAO
CONECT      FAS    1 CAN
CONECT      CAR    3 CAM  CAQ  H12
CONECT      CAQ    3 CAR  CAT  CAP
CONECT      CAT    3 CAQ  OAV  OAU
CONECT      OAV    2 CAT  H13
CONECT      OAU    1 CAT
CONECT      CAP    3 CAQ  CAO  H14
CONECT      CAO    3 CAN  CAP  CAW
CONECT      CAW    3 CAO  CBA  CAX
CONECT      CBA    3 CAW  NAZ  H15
CONECT      CAX    3 CAW  NAY  H16
CONECT      NAY    2 CAX  NAZ
CONECT      NAZ    3 CBA  NAY  CBB
CONECT      CBB    4 NAZ  H17  H18  H19
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAH
CONECT      H5     1 CAC
CONECT      H6     1 CAB
CONECT      H7     1 CBG
CONECT      H8     1 CBG
CONECT      H9     1 CBG
CONECT      H10    1 CAF
CONECT      H11    1 NAL
CONECT      H12    1 CAR
CONECT      H13    1 OAV
CONECT      H14    1 CAP
CONECT      H15    1 CBA
CONECT      H16    1 CAX
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CBB
END   
HET    EJ3             52
HETNAM     EJ3 3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fl
HETNAM   2 EJ3 uoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
FORMUL      EJ3    C23 H19 F1 N4 O5

RESIDUE   EJ4     57
CONECT      CAB    3 CAC  CAZ  OAA
CONECT      CAC    3 CAB  CAW  OAD
CONECT      CAE    4 CAF  CAV  OAD  H1
CONECT      CAF    3 CAE  CAG  NAN
CONECT      CAG    3 CAF  CAH  CAO
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  CAK  H3
CONECT      CAK    3 CAJ  CAL  H4
CONECT      CAL    3 CAK  CAM  H5
CONECT      CAM    3 CAH  CAL  NAN
CONECT      CAO    4 CAG  CAP  H6   H7
CONECT      CAP    4 CAO  CAR  CAV  OAQ
CONECT      CAR    4 CAP  NAS  CBA  H8
CONECT      CAT    4 CAU  NAS  H9   H10
CONECT      CAU    4 CAT  CAV  H11  H12
CONECT      CAV    4 CAE  CAP  CAU  CAW
CONECT      CAW    3 CAC  CAV  CAX
CONECT      CAX    3 CAW  CAY  CBA
CONECT      CAY    3 CAX  CAZ  H13
CONECT      CAZ    3 CAB  CAY  H14
CONECT      NAN    3 CAF  CAM  H15
CONECT      NAS    3 CAR  CAT  CBB
CONECT      OAA    2 CAB  H17
CONECT      OAD    2 CAC  CAE
CONECT      OAQ    2 CAP  H18
CONECT      CBA    4 CAR  CAX  H19  H20
CONECT      CBB    4 NAS  CBC  H21  H22
CONECT      CBC    4 CBB  CBD  CBE  H23
CONECT      CBD    4 CBC  CBE  H24  H25
CONECT      CBE    4 CBC  CBD  H26  H27
CONECT      H1     1 CAE
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAR
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CAY
CONECT      H14    1 CAZ
CONECT      H15    1 NAN
CONECT      H17    1 OAA
CONECT      H18    1 OAQ
CONECT      H19    1 CBA
CONECT      H20    1 CBA
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 CBC
CONECT      H24    1 CBD
CONECT      H25    1 CBD
CONECT      H26    1 CBE
CONECT      H27    1 CBE
END   
HET    EJ4             57
HETSYN     EJ4 Naltrindole
HETNAM     EJ4 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-
HETNAM   2 EJ4 hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]ca
HETNAM   3 EJ4 rbazole-1,8a(9H)-diol
FORMUL      EJ4    C26 H26 N2 O3

RESIDUE   EJ5     36
CONECT      CAF    3 CAH  CAQ  HAF
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAR    3 CAH  CAO  CAI
CONECT      CAO    3 CAR  OAD  OAB
CONECT      OAD    2 CAO HOAD
CONECT      OAB    1 CAO
CONECT      CAI    3 CAR  CAG  HAI
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAQ    3 CAF  CAG  CAK
CONECT      CAK    4 CAQ  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAL  HAJ HAJA
CONECT      CAL    4 CAJ  CAT  HAL  H13
CONECT      CAT    3 CAL  CAS  CAU
CONECT      CAS    3 CAT  OAE  NAM
CONECT      OAE    2 CAS  H14
CONECT      NAM    2 CAS  CAP
CONECT      CAP    3 NAM  NAA  NAN
CONECT      NAA    3 CAP HNAA HNAB
CONECT      NAN    3 CAP  CAU HNAN
CONECT      CAU    3 CAT  NAN  OAC
CONECT      OAC    1 CAU
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAI    1 CAI
CONECT      H13    1 CAL
CONECT      H14    1 OAE
CONECT     HNAN    1 NAN
END   
HET    EJ5             36
HETNAM     EJ5 4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl
HETNAM   2 EJ5 )propyl]benzoic acid
FORMUL      EJ5    C14 H15 N3 O4

RESIDUE   EJ6     58
CONECT      CL1    1 C26
CONECT      C26    3 CL1  C25  C27
CONECT      C25    3 C26  C24  H1
CONECT      C24    3 C25  C23  H2
CONECT      C27    3 C26  N32  C28
CONECT      N32    3 C27  C34  C31
CONECT      C34    4 N32  H3   H4   H5
CONECT      C31    4 N32  C30  H6   H7
CONECT      C30    4 C31  O29  H8   H9
CONECT      O29    2 C30  C28
CONECT      C28    3 C27  O29  C23
CONECT      C23    3 C24  C28  S20
CONECT      S20    4 C23  O21  O22  N13
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N13    3 S20  C11  H10
CONECT      C11    4 N13  C14  C10  H11
CONECT      C14    3 C11  N18  O15
CONECT      N18    2 C14  N17
CONECT      N17    3 N18  C16  H12
CONECT      C16    3 N17  O19  O15
CONECT      O19    1 C16
CONECT      O15    2 C14  C16
CONECT      C10    4 C11  C12  C4   H13
CONECT      C12    4 C10  H14  H15  H16
CONECT      C4     3 C10  C3   C5
CONECT      C3     3 C4   F9   C2
CONECT      F9     1 C3
CONECT      C2     3 C3   C1   H17
CONECT      C5     3 C4   C8   C6
CONECT      C8     4 C5   H18  H19  H20
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   H21  H22  H23
CONECT      C1     3 C2   C6   H24
CONECT      H1     1 C25
CONECT      H2     1 C24
CONECT      H3     1 C34
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C31
CONECT      H7     1 C31
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 N13
CONECT      H11    1 C11
CONECT      H12    1 N17
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C2
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C1
END   
HET    EJ6             58
HETNAM     EJ6 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(
HETNAM   2 EJ6 5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl
HETNAM   3 EJ6 -3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide
FORMUL      EJ6    C22 H24 Cl1 F1 N4 O5 S1

RESIDUE   EJ7     45
CONECT      C1     3 C2   C6   N8
CONECT      C10    4 C9  H102 H103 H101
CONECT      C11    4 C12  C17  C9   H90
CONECT      C12    4 C11  C17  O13  H88
CONECT      C14    3 N15  N16  O13
CONECT      C17    4 C11  C12 H171  H92
CONECT      C18    3 C19  N8   O20
CONECT      C19    3 C18  C25  N21
CONECT      C2     3 C1   C3   H21
CONECT      C22    3 C23  N21 H221
CONECT      C23    3 C22  N24  O26
CONECT      C25    3 C19  N24 H251
CONECT      C27    4 O26 H271 H272 H273
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H61
CONECT      C9     4 C10  C11  C5   N15
CONECT      F7     1 C4
CONECT      N15    2 C14  C9
CONECT      N16    3 C14  HAC  HAB
CONECT      N21    2 C19  C22
CONECT      N24    2 C23  C25
CONECT      N8     3 C1   C18  HAA
CONECT      O13    2 C12  C14
CONECT      O20    1 C18
CONECT      O26    2 C23  C27
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT      H90    1 C11
CONECT      H88    1 C12
CONECT     H171    1 C17
CONECT      H92    1 C17
CONECT      H21    1 C2
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT      HAC    1 N16
CONECT      HAB    1 N16
CONECT      HAA    1 N8
END   
HET    EJ7             45
HETNAM     EJ7 N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.
HETNAM   2 EJ7 1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2
HETNAM   3 EJ7 -carboxamide
FORMUL      EJ7    C18 H18 F1 N5 O3

RESIDUE   EJ8     56
CONECT      C2'    4 C1'  C3'  H1   H2
CONECT      C1'    4 C2'  N9   O4'  H3
CONECT      O2     1 C8
CONECT      O9     2 P2   H4
CONECT      P2     4 O9   O10  O11  C18
CONECT      O10    1 P2
CONECT      O11    2 P2   H5
CONECT      C18    4 P2   S1   H6   H7
CONECT      S1     2 C18  C17
CONECT      C17    4 S1   C5   H8   H9
CONECT      C5     3 C17  C4   C6
CONECT      C4     3 C5   N9   H10
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C8   H11
CONECT      C8     3 O2   N1   N9
CONECT      N9     3 C1'  C4   C8
CONECT      O4'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  CAB
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O7   H14  H15
CONECT      O7     2 C5'  CAB
CONECT      CAB    4 O3'  O7   P    C2
CONECT      P      4 CAB  OP1  OP2  OP3
CONECT      OP1    2 P    H16
CONECT      OP2    1 P
CONECT      OP3    2 P    H17
CONECT      C2     3 CAB  CAA  C12
CONECT      CAA    3 C2   C9   H18
CONECT      C9     3 CAA  C10  H19
CONECT      C10    3 C9   C11  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C2   C11  H22
CONECT      H1     1 C2'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
xxCONECT      H4     1 O9
xxCONECT      H5     1 O11
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C4
CONECT      H11    1 N1
CONECT      H12    1 C3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 OP1
xxCONECT      H17    1 OP3
CONECT      H18    1 CAA
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C12
END   
HET    EJ8             56
HETNAM     EJ8 [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanyli
HETNAM   2 EJ8 dene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-
HETNAM   3 EJ8 2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1
HETNAM   4 EJ8 ,3]dioxin-2-yl]phosphonic acid
FORMUL      EJ8    C18 H22 N2 O11 P2 S1

RESIDUE   EJ9     79
CONECT      C1     3 C2   O2   O1
CONECT      C2     4 C1   C7   O3   H1
CONECT      C3     4 C4   C5   C6   O3
CONECT      C4     4 C3   H2   H3   H4
CONECT      C5     4 C3   H5   H6   H7
CONECT      C6     4 C3   H8   H9   H10
CONECT      C9     3 C10  N    C8
CONECT      C10    3 C9   C11  C23
CONECT      C11    3 C10  C12  C22
CONECT      C12    3 C11  C13  C7
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  H11
CONECT      C22    4 C11  H12  H13  H14
CONECT      C23    3 C10  C28  C24
CONECT      C25    3 C26  C30  C24
CONECT      C26    3 C25  C27  C29
CONECT      O6     1 S
CONECT      S      4 O6   O5   C31  N
CONECT      O5     1 S
CONECT      C31    4 S    H15  H16  H17
CONECT      N      3 C9   S    H18
CONECT      C8     3 C9   C32  C7
CONECT      C32    4 C8   H19  H20  H21
CONECT      C28    3 C23  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C29    4 C26  H24  H25  H26
CONECT      C30    4 C25  H27  H28  H29
CONECT      C24    3 C23  C25  H30
CONECT      C7     3 C2   C12  C8
CONECT      O3     2 C2   C3
CONECT      O2     1 C1
CONECT      O1     2 C1   H31
CONECT      C21    3 C13  C20  H32
CONECT      C20    3 C21  C16  C19
CONECT      C16    3 C20  C15  O4
CONECT      C15    3 C14  C16  H33
CONECT      C19    4 C20  C18  H34  H35
CONECT      C18    4 C19  C17  H36  H37
CONECT      C17    4 C18  O4   H38  H39
CONECT      O4     2 C16  C17
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C14
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 N
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C28
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C24
CONECT      H31    1 O1
CONECT      H32    1 C21
CONECT      H33    1 C15
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C17
CONECT      H39    1 C17
END   
HET    EJ9             79
HETNAM     EJ9 (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethyl
HETNAM   2 EJ9 phenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[
HETNAM   3 EJ9 (2-methylpropan-2-yl)oxy]ethanoic acid
FORMUL      EJ9    C32 H39 N1 O6 S1

RESIDUE   EJA     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     3 SG   CE   NE
CONECT      CE     4 CD   CZ   HE2  HE1
CONECT      CZ     3 CE   OT1  OT2
CONECT      OT1    1 CZ
CONECT      OT2    2 CZ   H3
CONECT      NE     2 CD   OZ
CONECT      OZ     2 NE   OZH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      H3     1 OT2
CONECT      OZH    1 OZ
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    EJA             24
HETNAM     EJA S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine
FORMUL      EJA    C6 H10 N2 O5 S1

RESIDUE   EJB     65
CONECT      C17    3 C16  N5   C18
CONECT      C20    3 C21  N5   H1
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  C16  H3
CONECT      C11    4 C12  S    H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C14    4 C13  N4   H8   H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      C1     3 N2   N1   H13
CONECT      O1     2 C8   H14
CONECT      C8     4 O1   C7   C9   H15
CONECT      C7     4 C8   O    C6   H16
CONECT      O      2 C7   H17
CONECT      C9     4 C8   O2   C10  H18
CONECT      O2     2 C9   C6
CONECT      C6     4 C7   O2   N3   H19
CONECT      N3     3 C6   C2   C5
CONECT      C2     3 N3   N2   C3
CONECT      N2     2 C1   C2
CONECT      N1     2 C1   C
CONECT      C5     3 N3   C4   H20
CONECT      C4     3 C5   C3   H21
CONECT      C3     3 C2   C4   C
CONECT      C      3 N1   C3   N
CONECT      N      3 C    H22  H23
CONECT      C10    4 C9   S    H24  H25
CONECT      S      2 C11  C10
CONECT      C13    4 C12  C14  H26  H27
CONECT      N4     3 C14  C15  H28
CONECT      C15    4 N4   C16  H30  H31
CONECT      C16    3 C17  C22  C15
CONECT      N5     2 C17  C20
CONECT      C18    4 C17  C19  H32  H33
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C1
CONECT      H14    1 O1
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 O
CONECT      H18    1 C9
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C4
CONECT      H22    1 N
CONECT      H23    1 N
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 N4
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C18
CONECT      H33    1 C18
END   
HET    EJB             65
HETNAM     EJB 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-
HETNAM   2 EJB thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4
HETNAM   3 EJB -amine
FORMUL      EJB    C23 H32 N6 O3 S1

RESIDUE   EJC     26
CONECT      C10    3 C05  C09  H1
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    4 C01  C03  H5   H6
CONECT      C03    4 C02  O04  H7   H8
CONECT      C05    3 C10  C06  O04
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  N13
CONECT      C09    3 C10  C08  C11
CONECT      C11    3 C09  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 C08  C12  H13
CONECT      O04    2 C03  C05
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N13
END   
HET    EJC             26
HETNAM     EJC 5-propoxy-1H-indole
FORMUL      EJC    C11 H13 N1 O1

RESIDUE   EJD     22
CONECT      C10    3 C07  C11  C14
CONECT      C13    3 C14  S12  H1
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C10  C06  C08
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C04  C08  H5
CONECT      C11    3 C10  S12  H6
CONECT      C14    3 C10  C13  H7
CONECT      O01    1 C02
CONECT      O03    2 C02  H8
CONECT      S12    2 C13  C11
CONECT      H1     1 C13
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C14
CONECT      H8     1 O03
END   
HET    EJD             22
HETNAM     EJD 4-(thiophen-3-yl)benzoic acid
FORMUL      EJD    C11 H8 O2 S1

RESIDUE   EJE     48
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   C18
CONECT      C7     4 C4   N19  H2   H3
CONECT      C8     3 C10  C1   N11
CONECT      C10    3 C8   C14  N9
CONECT      C13    4 N9   H4   H5   H6
CONECT      C17    3 C16  N15  H7
CONECT      C20    3 C21  C25  N15
CONECT      C21    3 C20  C22  C14
CONECT      C22    3 C21  C23  H8
CONECT      C24    3 C23  C25  F26
CONECT      C1     3 C6   C8   C2
CONECT      C12    3 N11  N9   H9
CONECT      C14    3 C10  C21  C16
CONECT      C16    3 C17  C14  H10
CONECT      C18    4 C6   H11  H12  H13
CONECT      C2     3 C1   C27  C3
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 C20  C24  H15
CONECT      C27    4 C2   H16  H17  H18
CONECT      C3     3 C4   C2   H19
CONECT      F26    1 C24
CONECT      N11    2 C8   C12
CONECT      N15    2 C17  C20
CONECT      N19    3 C7   H20  H21
CONECT      N9     3 C10  C13  C12
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C22
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C3
CONECT      H20    1 N19
CONECT      H21    1 N19
END   
HET    EJE             48
HETNAM     EJE [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl
HETNAM   2 EJE ]-3,5-dimethyl-phenyl]methanamine
FORMUL      EJE    C22 H21 F1 N4

RESIDUE   EJF     74
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C14  C16  H3
CONECT      C20    4 C19  H4   H5   H6
CONECT      C21    4 C19  H7   H8   H9
CONECT      C24    4 C26  C23  C25  H10
CONECT      C26    4 C24  H11  H12  H13
CONECT      C28    4 C29  C31  N27  H14
CONECT      C02    3 C03  N27  O01
CONECT      C03    4 C02  C23  N04  H15
CONECT      C05    3 C06  N04  O22
CONECT      C06    4 C05  C19  N07  H16
CONECT      C08    3 C09  N07  O18
CONECT      C09    3 C10  C08  N17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H17
CONECT      C14    3 C13  C15  H18
CONECT      C16    3 C15  C11  N17
CONECT      C19    4 C20  C21  C06  H19
CONECT      C23    4 C24  C03  H20  H21
CONECT      C25    4 C24  H22  H23  H24
CONECT      C29    3 C28  O30  H25
CONECT      C31    4 C28  C32  H26  H27
CONECT      C32    4 C31  C33  C36  H28
CONECT      C33    4 C32  C34  H29  H30
CONECT      C34    4 C33  N35  H31  H32
CONECT      C36    3 C32  N35  O37
CONECT      N04    3 C03  C05  H33
CONECT      N07    3 C06  C08  H34
CONECT      N17    3 C09  C16  H35
CONECT      N27    3 C28  C02  H36
CONECT      N35    3 C34  C36  H37
CONECT      O01    1 C02
CONECT      O18    1 C08
CONECT      O22    1 C05
CONECT      O30    1 C29
CONECT      O37    1 C36
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C03
CONECT      H16    1 C06
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C29
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C34
CONECT      H32    1 C34
CONECT      H33    1 N04
CONECT      H34    1 N07
CONECT      H35    1 N17
CONECT      H36    1 N27
CONECT      H37    1 N35
END   
HET    EJF             74
HETNAM     EJF N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[
HETNAM   2 EJF (2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-
HETNAM   3 EJF 3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylide
HETNAM   4 EJF ne-butan-2-yl]-1H-indole-2-carboxamide
FORMUL      EJF    C27 H37 N5 O5

RESIDUE   EJG     56
CONECT      C4     4 C2   H8   H9   H7
CONECT      C14    3 C7   C15  H16
CONECT      C5     3 N1   O1   O2
CONECT      C6     3 N1   S1   C15
CONECT      C11    3 C10  C12  H13
CONECT      C7     3 C14  C8   S1
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C8   C12  H15
CONECT      N1     3 C5   C6   H10
CONECT      N2     3 C16  C17  H17
CONECT      C3     4 C2   H4   H5   H6
CONECT      C1     4 C2   H3   H1   H2
CONECT      C2     4 C4   C3   C1   O1
CONECT      O1     2 C5   C2
CONECT      O2     1 C5
CONECT      S1     2 C6   C7
CONECT      C15    3 C14  C6   C16
CONECT      C16    3 N2   C15  O3
CONECT      O3     1 C16
CONECT      C17    4 N2   C18  H18  H19
CONECT      C18    4 C17  C19  H21  H20
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  H23
CONECT      C22    3 C21  C23  H24
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C19  C23  H26
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H7     1 C4
CONECT      H16    1 C14
CONECT      H13    1 C11
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H10    1 N1
CONECT      H17    1 N2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H21    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C24
END   
HET    EJG             56
HETSYN     EJG (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pe
HETSYN   2 EJG ntanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
HETNAM     EJG tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thioph
HETNAM   2 EJG en-2-yl]carbamate
FORMUL      EJG    C24 H26 N2 O3 S

RESIDUE   EJH     48
CONECT      C2     3 O2   N1   N3
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H1
CONECT      C7     4 C5   H2   H3   H4
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H5
CONECT      O4     1 C4
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O2B  O1B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      O1A    2 PA   H7
CONECT      O2B    1 PB
CONECT      O1G    2 PG   H8
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      O2A    1 PA
CONECT      O1B    2 PB   H11
CONECT      CL1    1 C3B
CONECT      O2G    2 PG   H12
CONECT      C3'    4 C2'  O3'  C4'  H13
CONECT      O3'    2 C3'  H14
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG   CL1  H15
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H17  H18
CONECT      O5'    2 PA   C5'
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 N3
CONECT      H6     1 C1'
xxCONECT      H7     1 O1A
xxCONECT      H8     1 O1G
CONECT      H9     1 C2'
CONECT      H10    1 C2'
xxCONECT      H11    1 O1B
xxCONECT      H12    1 O2G
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C3B
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
END   
HET    EJH             48
HETNAM     EJH [(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,
HETNAM   2 EJH 4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2
HETNAM   3 EJH -yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl
HETNAM   4 EJH ]methyl]phosphonic acid
FORMUL      EJH    C11 H18 Cl1 N2 O13 P3

RESIDUE   EJK     45
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   C2   O3   H31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C3   C1   O2   H21
CONECT      CAA    3 CAB  CAF  O1
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CL1
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAH    3 CAG  CAI  FAH
CONECT      CAI    3 CAH  CAJ  FAI
CONECT      CAJ    3 CAI  CAK  CBE
CONECT      CAK    3 CAJ  CAL  FAK
CONECT      CAL    3 CAG  CAK  FAL
CONECT      CBE    2 CAJ  NBF
CONECT      FAH    1 CAH
CONECT      FAI    1 CAI
CONECT      FAK    1 CAK
CONECT      FAL    1 CAL
CONECT      NBF    1 CBE
CONECT      O1     2 C1   CAA
CONECT      O2     2 C2   H22
CONECT      O3     2 C3   H32
CONECT      O4     2 C4   H42
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H63
CONECT      CL1    1 CAF
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      H22    1 O2
CONECT      H32    1 O3
CONECT      H42    1 O4
CONECT      H63    1 O6
END   
HET    EJK             45
HETNAM     EJK 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hy
HETNAM   2 EJK droxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-
HETNAM   3 EJK 2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
FORMUL      EJK    C19 H14 Cl1 F4 N1 O6

RESIDUE   EJL     59
CONECT      C24    4 C23  H1   H2   H3
CONECT      C23    4 C24  C22  H4   H5
CONECT      C22    3 C23  C21  H6
CONECT      C21    3 C22  C20  H7
CONECT      C20    4 C21  C19  H8   H9
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C19  C17  H11
CONECT      C17    4 C18  C16  H12  H13
CONECT      C16    3 C17  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      C14    4 C15  C13  H16  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  C11  H19
CONECT      C11    4 C12  C10  H20  H21
CONECT      C10    3 C11  C9   H22
CONECT      C9     3 C10  C8   H23
CONECT      C8     4 C9   C7   H24  H25
CONECT      C7     2 C8   C6
CONECT      C6     2 C7   C5
CONECT      C5     3 C6   O2   C4
CONECT      O2     1 C5
CONECT      C4     4 C5   C3   H26  H27
CONECT      C3     4 C4   C2   H28  H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C1     3 C2   O1'  O1
CONECT      O1'    1 C1
CONECT      O1     2 C1   H32
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C19
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 O1
END   
HET    EJL             59
HETNAM     EJL (9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,1
HETNAM   2 EJL 8,21-pentaen-6-ynoic acid
FORMUL      EJL    C24 H32 O3

RESIDUE   EJN     44
CONECT      O3     2 C3   H32
CONECT      C4     4 C5   O4   C3   H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      O4     2 C4   H42
CONECT      C6     4 C5   O6   H61  H62
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H63
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 O3   C4   C2   H31
CONECT      CAA    3 CAB  CAF  O1
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAD  CAH  CAL
CONECT      CAH    3 CAG  CAI  FAH
CONECT      CAI    3 CAH  CAJ  FAI
CONECT      CAJ    3 CAI  CAK  FAJ
CONECT      CAK    3 CAJ  CAL  FAK
CONECT      CAL    3 CAG  CAK  FAL
CONECT      FAH    1 CAH
CONECT      FAI    1 CAI
CONECT      FAJ    1 CAJ
CONECT      FAK    1 CAK
CONECT      FAL    1 CAL
CONECT      O1     2 C1   CAA
CONECT      O2     2 C2   H22
CONECT      H32    1 O3
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H42    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 O6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      H22    1 O2
END   
HET    EJN             44
HETNAM     EJN (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-
HETNAM   2 EJN [2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,
HETNAM   3 EJN 5-triol
FORMUL      EJN    C18 H15 F5 O6

RESIDUE   EJO     31
CONECT      CBF    3 CAQ  CBG  H1
CONECT      CAQ    3 CBF  CBH  H2
CONECT      CBG    3 CBF  OAE  OBB
CONECT      OAE    1 CBG
CONECT      OBB    2 CBG  CBI
CONECT      CBI    3 OBB  CAP  CBH
CONECT      CAP    3 CBI  CBE  H3
CONECT      CBH    3 CAQ  CBI  CAN
CONECT      CAN    3 CBH  CAM  H4
CONECT      CAM    3 CAN  CBE  H5
CONECT      CBE    3 CAP  CAM  NBP
CONECT      NBP    3 CBE  CAS  CAR
CONECT      CAS    4 NBP  CAB  H6   H7
CONECT      CAB    4 CAS  H8   H9   H10
CONECT      CAR    4 NBP  CAA  H11  H12
CONECT      CAA    4 CAR  H13  H14  H15
CONECT      H1     1 CBF
CONECT      H2     1 CAQ
CONECT      H3     1 CAP
CONECT      H4     1 CAN
CONECT      H5     1 CAM
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
END   
HET    EJO             31
HETNAM     EJO 7-(diethylamino)chromen-2-one
FORMUL      EJO    C13 H15 N1 O2

RESIDUE   EJP     53
CONECT      N1     1 C1
CONECT      N3     3 C24  C16  N2
CONECT      C4     3 C7   C2   H1
CONECT      C5     3 C8   C10  H2
CONECT      C6     3 C3   C12  H3
CONECT      C7     3 C4   C12  H4
CONECT      C8     3 C5   C13  H5
CONECT      C10    3 C5   C1   C9
CONECT      C13    3 C8   C14  N4
CONECT      C15    3 C17  C11  N2
CONECT      C17    3 C15  N5   O1
CONECT      C20    4 C19  N5   H6   H7
CONECT      C21    4 C22  O3   H8   H9
CONECT      C22    4 C21  C18  N5   H10
CONECT      C24    4 N3   C12  H11  H12
CONECT      C1     2 N1   C10
CONECT      C2     3 C4   C3   H13
CONECT      C3     3 C6   C2   H14
CONECT      C9     3 C10  C14  H15
CONECT      C11    3 C15  C16  C19
CONECT      C12    3 C6   C7   C24
CONECT      C14    3 C13  C9   O3
CONECT      C16    3 N3   C11  CL1
CONECT      C18    3 C22  N4   O2
CONECT      C19    4 C20  C11  H16  H17
CONECT      C23    4 N4   H18  H19  H20
CONECT      N2     2 N3   C15
CONECT      N4     3 C13  C18  C23
CONECT      N5     3 C17  C20  C22
CONECT      O1     1 C17
CONECT      O2     1 C18
CONECT      O3     2 C21  C14
CONECT      CL1    1 C16
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
END   
HET    EJP             53
HETNAM     EJP (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-p
HETNAM   2 EJP yrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetr
HETNAM   3 EJP ahydro-1,5-benzoxazepine-8-carbonitrile
FORMUL      EJP    C24 H20 Cl1 N5 O3

RESIDUE   EJQ     31
CONECT      C10    4 C08  N11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C14  N11  H5   H6
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  H8
CONECT      C03    3 C02  C04  F16
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  N07
CONECT      C08    3 C10  N07  O09
CONECT      C12    4 C13  N11  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      F16    1 C03
CONECT      N07    3 C06  C08  H15
CONECT      N11    3 C10  C15  C12
CONECT      O09    1 C08
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 N07
END   
HET    EJQ             31
HETNAM     EJQ ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
FORMUL      EJQ    C12 H15 F1 N2 O1

RESIDUE   EJR     45
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   N4   N7
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  N15  H4
CONECT      C16    3 C11  C28  N15
CONECT      C17    4 C18  N10  H5   H6
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C18  C22  F27
CONECT      C24    4 C19  C25  H9   H10
CONECT      C25    4 C24  O26  H11  H12
CONECT      C28    4 C16  H13  H14  H15
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   N6   N10
CONECT      N6     2 C1   C5
CONECT      N7     2 C3   N8
CONECT      N8     2 N7   C9
CONECT      C9     3 N4   N8   H16
CONECT      N10    3 C17  C5   H17
CONECT      N15    2 C14  C16
CONECT      O26    2 C20  C25
CONECT      F27    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C9
CONECT      H17    1 N10
END   
HET    EJR             45
HETNAM     EJR N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8
HETNAM   2 EJR -(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin
HETNAM   3 EJR -5-amine
FORMUL      EJR    C20 H17 F1 N6 O1

RESIDUE   EJS     64
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N30
CONECT      C03    4 C02  C04  C09  H1
CONECT      C04    4 C03  C05  N06  H2
CONECT      C05    4 C04  H3   H4   H5
CONECT      N06    3 C04  C07  H6
CONECT      C07    3 N06  N08  O29
CONECT      N08    3 C07  C09  H7
CONECT      C09    4 C03  N08  C10  H8
CONECT      C10    3 C09  C11  C28
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  C25
CONECT      C13    3 C12  N14  O24
CONECT      N14    3 C13  C15  H10
CONECT      C15    4 N14  C16  H11  H12
CONECT      C16    3 C15  N17  O23
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  N22
CONECT      C19    4 C18  O20  H13  H14
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  H15  H16  H17
CONECT      N22    2 C18  O23
CONECT      O23    2 C16  N22
CONECT      O24    1 C13
CONECT      C25    3 C12  F26  C27
CONECT      F26    1 C25
CONECT      C27    3 C25  C28  H18
CONECT      C28    3 C10  C27  H19
CONECT      O29    1 C07
CONECT      N30    3 C02  C31  H20
CONECT      C31    3 N30  C32  C39
CONECT      C32    3 C31  C33  H21
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  N35  H22
CONECT      N35    3 C34  N36  H23
CONECT      N36    2 N35  C37
CONECT      C37    3 C33  N36  C38
CONECT      C38    3 C37  C39  H24
CONECT      C39    3 C31  C38  H25
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 N06
CONECT      H7     1 N08
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 N14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 N30
CONECT      H21    1 C32
CONECT      H22    1 C34
CONECT      H23    1 N35
CONECT      H24    1 C38
CONECT      H25    1 C39
END   
HET    EJS             64
HETNAM     EJS (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxa
HETNAM   2 EJS diazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl
HETNAM   3 EJS )-6-methyl-2-oxohexahydropyrimidine-5-carboxamide
FORMUL      EJS    C25 H25 F1 N8 O5

RESIDUE   EJT     87
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   CE
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      CX1    4 OX1  CX2  OX5 HCX1
CONECT      OX1    2 CX1  CXE
CONECT      CX2    4 CX1  OX2  CX3 HCX2
CONECT      OX2    2 CX2 HOX2
CONECT      CX3    4 CX2  OX3  CX4 HCX3
CONECT      OX3    2 CX3 HOX3
CONECT      CX4    4 CX3  OX4  CX5 HCX4
CONECT      OX4    2 CX4 HOX4
CONECT      CX5    4 CX4  OX5  CX6 HCX5
CONECT      OX5    2 CX1  CX5
CONECT      CX6    4 CX5  OX6 HX61 HX62
CONECT      OX6    2 CX6 HOX6
CONECT      CB     4 NZ   CF  HCB1 HCB2
CONECT      NZ     2 CB   NZ2
CONECT      NZ2    2 NZ   NZ3
CONECT      NZ3    1 NZ2
CONECT      CF     3 CB   CD1  CD2
CONECT      CD1    3 CF   CE1 HCD1
CONECT      CE1    3 CD1  CZ   C
CONECT      CD2    3 CF   CE2 HCD2
CONECT      CE2    3 CD2  CZ   CX
CONECT      CZ     3 CE1  CE2  HCZ
CONECT      C      3 CE1  O    N
CONECT      O      1 C
CONECT      N      3 C    CG   HN
CONECT      CG     4 N    CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCDA HCDB
CONECT      CE     4 O1   CD  HCE1 HCE2
CONECT      CX     3 CE2  OX   NX
CONECT      OX     1 CX
CONECT      NX     3 CX   CXG  HNX
CONECT      CXG    4 NX   CXD HXG1 HXG2
CONECT      CXD    4 CXG  CXE HXD1 HXD2
CONECT      CXE    4 OX1  CXD HXE1 HXE2
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
CONECT     HCX1    1 CX1
CONECT     HCX2    1 CX2
CONECT     HOX2    1 OX2
CONECT     HCX3    1 CX3
CONECT     HOX3    1 OX3
CONECT     HCX4    1 CX4
CONECT     HOX4    1 OX4
CONECT     HCX5    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HOX6    1 OX6
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT      HCZ    1 CZ
CONECT      HN     1 N
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCDA    1 CD
CONECT     HCDB    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HNX    1 NX
CONECT     HXG1    1 CXG
CONECT     HXG2    1 CXG
CONECT     HXD1    1 CXD
CONECT     HXD2    1 CXD
CONECT     HXE1    1 CXE
CONECT     HXE2    1 CXE
END   
HET    EJT             87
HETNAM     EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZ
HETNAM   2 EJT IDO-BENZENE
FORMUL      EJT    C27 H41 N5 O14

RESIDUE   EJU     54
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   N3   N8
CONECT      C11    3 C12  C7   H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C7   H4
CONECT      C16    4 C13  N17  H5   H6
CONECT      C18    4 N17  H7   H8   H9
CONECT      C19    4 N17  H10  H11  H12
CONECT      C20    3 C21  C25  O28
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  C26
CONECT      C26    4 C25  N27  H17  H18
CONECT      C29    4 O28  H19  H20  H21
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   N27
CONECT      C5     3 C4   C6   H22
CONECT      C6     3 C1   C5   H23
CONECT      C7     3 C1   C11  C15
CONECT      N8     2 C2   N9
CONECT      N9     2 N8   C10
CONECT      C10    3 N3   N9   H24
CONECT      N17    3 C16  C18  C19
CONECT      N27    3 C26  C4   H26
CONECT      O28    2 C20  C29
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C10
CONECT      H26    1 N27
END   
HET    EJU             54
HETNAM     EJU 8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl
HETNAM   2 EJU )methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
FORMUL      EJU    C23 H25 N5 O1

RESIDUE   EJV     36
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  C03  H6   H7
CONECT      C03    4 C02  C04  H8   H9
CONECT      C04    4 C03  C05  H10  H11
CONECT      C05    4 C04  C06  H12  H13
CONECT      C06    4 C05  C07  H14  H15
CONECT      C07    4 C06  C08  H16  H17
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08  H18
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C13  C11  H19
CONECT      C14    3 C11  O15  O16
CONECT      O15    2 C14  H20
CONECT      O16    1 C14
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C02
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C09
CONECT      H19    1 C12
CONECT      H20    1 O15
END   
HET    EJV             36
HETNAM     EJV 4-heptylbenzoic acid
FORMUL      EJV    C14 H20 O2

RESIDUE   EJW     24
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    3 C04  C08  N11
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C12  O10
CONECT      C12    4 C09  N13  H7   H8
CONECT      N11    2 C07  O10
CONECT      N13    4 C12  H9   H10  H11
CONECT      O10    2 C09  N11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C08
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N13
CONECT      H10    1 N13
CONECT      H11    1 N13
END   
HET    EJW             24
HETNAM     EJW (3-phenyl-1,2-oxazol-5-yl)methylazanium
FORMUL      EJW    C10 H11 N2 O1 1+

RESIDUE   EJY     30
CONECT      C4     3 C5   C20  N2
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   N8   C19
CONECT      C10    3 N8   C11  N18
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C12  C16  H5
CONECT      C20    3 C4   C19  H6
CONECT      O1     1 N2
CONECT      N2     3 C4   O1   O3
CONECT      O3     1 N2
CONECT      N8     3 C7   C10  H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    3 C13  C17  C11
CONECT      C14    3 C13  C15  H10
CONECT      C16    3 C15  C17  H11
CONECT      N18    2 C10  C19
CONECT      C19    3 C7   C20  N18
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C20
CONECT      H7     1 N8
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C14
CONECT      H11    1 C16
END   
HET    EJY             30
HETNAM     EJY 2-benzyl-5-nitro-1H-benzimidazole
FORMUL      EJY    C14 H11 N3 O2

RESIDUE   EJZ     17
CONECT      O1     1 C1
CONECT      C1     3 O1   O4   C2
CONECT      O4     2 C1   H3
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   N3   C5
CONECT      N3     3 C3   O6   O5
CONECT      O6     1 N3
CONECT      O5     1 N3
CONECT      N1     3 C2   C4   HN1
CONECT      C4     3 N1   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     3 C3   N2   O3
CONECT      O3     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 O4
END   
HET    EJZ             17
HETSYN     EJZ 5 Nitroorotic Acid
HETNAM     EJZ 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox
HETNAM   2 EJZ ylic acid
FORMUL      EJZ    C5 H3 N3 O6

RESIDUE   EK0     29
CONECT      CL     1 C1
CONECT      C1     3 CL   C6   C2
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H7   H6
CONECT      C11    4 C10  C12  H9   H8
CONECT      C12    4 C11  C13  H11  H10
CONECT      C13    4 C12  C8   H12  H13
CONECT      C8     3 C9   C13  N2
CONECT      N2     3 C8   N1   H1
CONECT      N1     2 C7   N2
CONECT      H5     1 C6
CONECT      H4     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H7     1 C10
CONECT      H6     1 C10
CONECT      H9     1 C11
CONECT      H8     1 C11
CONECT      H11    1 C12
CONECT      H10    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H1     1 N2
END   
HET    EK0             29
HETNAM     EK0 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole
FORMUL      EK0    C13 H13 Cl1 N2

RESIDUE   EK1     69
CONECT      N81    2 C82  C86
CONECT      C82    3 N81  N83  C98
CONECT      N83    2 C82  C84
CONECT      C84    3 N83  C85  H1
CONECT      C85    3 C84  C86  H2
CONECT      C86    3 N81  C85  H3
CONECT      C99    3 C98  C22  H4
CONECT      C98    3 C82  C99  C19
CONECT      C19    3 C98  C17  H5
CONECT      C17    3 C19  C87  H6
CONECT      C87    3 C17  C22  C97
CONECT      C22    3 C99  C87  H7
CONECT      C97    3 C87  O99  N99
CONECT      O99    1 C97
CONECT      N99    3 C97  C15  H28
CONECT      C15    4 N99  C8   H8   H29
CONECT      C8     3 C15  C9   C7
CONECT      C9     3 C8   O3   C10
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13  H9   H30
CONECT      C13    4 C12  C14  H10  H31
CONECT      C14    4 C13  H11  H12  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C6   H15
CONECT      C6     3 C11  C5   C7
CONECT      C5     4 C6   C2   H16  H17
CONECT      C2     4 C5   C3   C1   H18
CONECT      C3     4 C2   C4   H19  H20
CONECT      C4     3 C3   C51  C55
CONECT      C51    3 C4   C52  H21
CONECT      C52    3 C51  C53  H22
CONECT      C53    3 C52  C54  H23
CONECT      C54    3 C53  C55  H24
CONECT      C55    3 C4   C54  H25
CONECT      C7     3 C8   C6   H26
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H27
CONECT      H1     1 C84
CONECT      H2     1 C85
CONECT      H3     1 C86
CONECT      H4     1 C99
CONECT      H5     1 C19
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C15
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C51
CONECT      H22    1 C52
CONECT      H23    1 C53
CONECT      H24    1 C54
CONECT      H25    1 C55
CONECT      H26    1 C7
CONECT      H27    1 O2
CONECT      H28    1 N99
CONECT      H29    1 C15
CONECT      H30    1 C12
CONECT      H31    1 C13
END   
HET    EK1             69
HETNAM     EK1 (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzo
HETNAM   2 EK1 yl]amino}methyl)phenyl]propanoic acid
FORMUL      EK1    C31 H31 N3 O4

RESIDUE   EK2     42
CONECT      O1     1 C14
CONECT      C14    3 O1   N4   C12
CONECT      N4     3 C14  C18  C15
CONECT      C18    4 N4   C17  H16  H15
CONECT      C17    4 C18  O2   H14  H13
CONECT      O2     2 C17  C16
CONECT      C16    4 O2   C15  H11  H12
CONECT      C15    4 N4   C16  H10  H9
CONECT      C12    3 C14  C11  N3
CONECT      C11    3 C12  C10  H7
CONECT      N3     3 C12  C13  H2
CONECT      C13    3 N3   C10  H8
CONECT      C10    3 C11  C13  C9
CONECT      C9     3 C10  N2   C7
CONECT      N2     3 C9   N1   H1
CONECT      N1     2 N2   C8
CONECT      C8     3 N1   C7   H6
CONECT      C7     3 C9   C8   C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL2  C6
CONECT      CL2    1 C5
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT      H16    1 C18
CONECT      H15    1 C18
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H10    1 C15
CONECT      H9     1 C15
CONECT      H7     1 C11
CONECT      H2     1 N3
CONECT      H8     1 C13
CONECT      H1     1 N2
CONECT      H6     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C6
END   
HET    EK2             42
HETNAM     EK2 {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2
HETNAM   2 EK2 -yl}(morpholin-4-yl)methanone
FORMUL      EK2    C18 H16 Cl2 N4 O2

RESIDUE   EK3     46
CONECT      F      1 C1
CONECT      C1     3 F    C6   C2
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C8   C10
CONECT      C8     3 C9   N2   H6
CONECT      N2     3 C8   N1   H1
CONECT      N1     2 C7   N2
CONECT      C10    3 C9   C14  C11
CONECT      C14    3 C10  C13  H9
CONECT      C13    3 C14  N3   H8
CONECT      N3     2 C13  C12
CONECT      C12    3 N3   C11  N4
CONECT      C11    3 C10  C12  H7
CONECT      N4     3 C12  C15  H10
CONECT      C15    4 N4   C20  C16  H11
CONECT      C20    4 C15  C19  H20  H21
CONECT      C19    4 C20  C18  H19  H18
CONECT      C18    4 C19  C17  H17  H16
CONECT      C17    4 C18  C16  H15  H14
CONECT      C16    4 C15  C17  H13  H12
CONECT      H5     1 C6
CONECT      H4     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C8
CONECT      H1     1 N2
CONECT      H9     1 C14
CONECT      H8     1 C13
CONECT      H7     1 C11
CONECT      H10    1 N4
CONECT      H11    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C19
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H15    1 C17
CONECT      H14    1 C17
CONECT      H13    1 C16
CONECT      H12    1 C16
END   
HET    EK3             46
HETNAM     EK3 N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyri
HETNAM   2 EK3 din-2-amine
FORMUL      EK3    C20 H21 F1 N4

RESIDUE   EK4     51
CONECT      O1     1 C15
CONECT      C15    3 O1   N4   C13
CONECT      N4     3 C15  C16  H11
CONECT      C16    4 N4   C18  C17  H3
CONECT      C18    3 C16  C23  C19
CONECT      C23    3 C18  C22  H19
CONECT      C22    3 C23  C21  H18
CONECT      C21    3 C22  C20  H17
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C18  C20  H15
CONECT      C17    4 C16  O2   H12  H13
CONECT      O2     2 C17  H14
CONECT      C13    3 C15  C12  N3
CONECT      C12    3 C13  C11  H9
CONECT      N3     3 C13  C14  H2
CONECT      C14    3 N3   C11  H10
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C11  N2   C8
CONECT      N2     3 C10  N1   H1
CONECT      N1     2 N2   C9
CONECT      C9     3 N1   C8   H8
CONECT      C8     3 C10  C9   C4
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H11    1 N4
CONECT      H3     1 C16
CONECT      H19    1 C23
CONECT      H18    1 C22
CONECT      H17    1 C21
CONECT      H16    1 C20
CONECT      H15    1 C19
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 O2
CONECT      H9     1 C12
CONECT      H2     1 N3
CONECT      H10    1 C14
CONECT      H1     1 N2
CONECT      H8     1 C9
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    EK4             51
HETNAM     EK4 N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluorometh
HETNAM   2 EK4 yl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
FORMUL      EK4    C23 H19 F3 N4 O2

RESIDUE   EK5     49
CONECT      O1     1 C14
CONECT      C14    3 O1   N4   C12
CONECT      N4     3 C14  C15  H10
CONECT      C15    4 N4   C16  H12  H11
CONECT      C16    3 C15  C23  C17
CONECT      C23    3 C16  C22  H19
CONECT      C22    3 C23  C21  H18
CONECT      C21    3 C22  O2   C18
CONECT      O2     2 C21  C20
CONECT      C20    4 O2   C19  H17  H16
CONECT      C19    4 C20  C18  H15  H14
CONECT      C18    3 C21  C19  C17
CONECT      C17    3 C16  C18  H13
CONECT      C12    3 C14  C11  N3
CONECT      C11    3 C12  C10  H8
CONECT      N3     3 C12  C13  H2
CONECT      C13    3 N3   C10  H9
CONECT      C10    3 C11  C13  C9
CONECT      C9     3 C10  N2   C7
CONECT      N2     3 C9   N1   H1
CONECT      N1     2 N2   C8
CONECT      C8     3 N1   C7   H7
CONECT      C7     3 C9   C8   C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   CL
CONECT      CL     1 C1
CONECT      H10    1 N4
CONECT      H12    1 C15
CONECT      H11    1 C15
CONECT      H19    1 C23
CONECT      H18    1 C22
CONECT      H17    1 C20
CONECT      H16    1 C20
CONECT      H15    1 C19
CONECT      H14    1 C19
CONECT      H13    1 C17
CONECT      H8     1 C11
CONECT      H2     1 N3
CONECT      H9     1 C13
CONECT      H1     1 N2
CONECT      H7     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    EK5             49
HETNAM     EK5 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1
HETNAM   2 EK5 -benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
FORMUL      EK5    C23 H19 Cl1 N4 O2

RESIDUE   EK6     65
CONECT      CL2    1 C27
CONECT      C27    3 CL2  C6   C26
CONECT      C6     3 C27  C5   C7
CONECT      C5     4 C6   N1   H1   H2
CONECT      N1     3 C5   C4   H3
CONECT      C4     4 N1   C3   H5   H6
CONECT      C3     3 C4   O2   O1
CONECT      O2     1 C3
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C26    3 C27  C9   H12
CONECT      C9     3 C26  C8   C10
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C6   C8   H14
CONECT      C10    3 C9   C12  C11
CONECT      C12    3 C10  N3   C13
CONECT      N3     3 C12  N2   H15
CONECT      N2     2 N3   C11
CONECT      C11    3 C10  N2   H16
CONECT      C13    3 C12  C25  C14
CONECT      C25    3 C13  C15  H17
CONECT      C15    3 C25  N4   C16
CONECT      N4     3 C15  C14  H18
CONECT      C14    3 C13  N4   H19
CONECT      C16    3 C15  O3   N5
CONECT      O3     1 C16
CONECT      N5     3 C16  C17  H20
CONECT      C17    4 N5   C18  C19  H21
CONECT      C18    4 C17  O4   H22  H23
CONECT      O4     2 C18  H24
CONECT      C19    3 C17  C24  C20
CONECT      C24    3 C19  C23  H25
CONECT      C23    3 C24  CL1  C22
CONECT      CL1    1 C23
CONECT      C22    3 C23  F    C21
CONECT      F      1 C22
CONECT      C21    3 C22  C20  H26
CONECT      C20    3 C19  C21  H27
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C26
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 N3
CONECT      H16    1 C11
CONECT      H17    1 C25
CONECT      H18    1 N4
CONECT      H19    1 C14
CONECT      H20    1 N5
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 O4
CONECT      H25    1 C24
CONECT      H26    1 C21
CONECT      H27    1 C20
END   
HET    EK6             65
HETNAM     EK6 ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluoroph
HETNAM   2 EK6 enyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyra
HETNAM   3 EK6 zol-4-yl]benzyl}glycinate
FORMUL      EK6    C27 H26 Cl2 F1 N5 O4

RESIDUE   EK7     43
CONECT      N5     1 C19
CONECT      C19    2 N5   C1
CONECT      C1     3 C19  C2   S
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   C8   H4   H5
CONECT      C8     4 C9   C7   H2   H3
CONECT      C7     3 C8   C4   C6
CONECT      C4     3 C7   C3   N1
CONECT      C3     3 C2   C4   C16
CONECT      C16    3 C3   N4   S
CONECT      N4     3 C16  C18  C17
CONECT      C18    4 N4   H16  H15  H17
CONECT      C17    4 N4   H14  H12  H13
CONECT      S      2 C1   C16
CONECT      C6     3 C7   N2   H1
CONECT      N2     2 C6   C5
CONECT      C5     3 N2   N1   N3
CONECT      N1     2 C4   C5
CONECT      N3     3 C5   C10  H6
CONECT      C10    3 N3   C15  C11
CONECT      C15    3 C10  C14  H11
CONECT      C14    3 C15  C13  H10
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  O    C11
CONECT      O      2 C12  H8
CONECT      C11    3 C10  C12  H7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H16    1 C18
CONECT      H15    1 C18
CONECT      H17    1 C18
CONECT      H14    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H1     1 C6
CONECT      H6     1 N3
CONECT      H11    1 C15
CONECT      H10    1 C14
CONECT      H9     1 C13
CONECT      H8     1 O
CONECT      H7     1 C11
END   
HET    EK7             43
HETNAM     EK7 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydr
HETNAM   2 EK7 othieno[3,4-h]quinazoline-7-carbonitrile
FORMUL      EK7    C19 H17 N5 O1 S1

RESIDUE   EK8     76
CONECT      N89    3 C80  C84  C98
CONECT      C80    4 N89  C81  H1   H2
CONECT      C81    4 C80  C82  H3   H4
CONECT      C82    4 C81  C83  H5   H6
CONECT      C83    4 C82  C84  H7   H8
CONECT      C84    4 N89  C83  H9   H10
CONECT      C99    3 C98  C22  H11
CONECT      C98    3 N89  C99  C19
CONECT      C19    3 C98  C17  H12
CONECT      C17    3 C19  C87  H13
CONECT      C87    3 C17  C22  C97
CONECT      C22    3 C99  C87  H14
CONECT      C97    3 C87  O99  N99
CONECT      O99    1 C97
CONECT      N99    3 C97  C15  H15
CONECT      C15    4 N99  C8   H16  H17
CONECT      C8     3 C15  C9   C7
CONECT      C9     3 C8   O3   C10
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  H22  H23  H24
CONECT      C10    3 C9   C11  H25
CONECT      C11    3 C10  C6   H26
CONECT      C6     3 C11  C5   C7
CONECT      C5     4 C6   C2   H27  H28
CONECT      C2     4 C5   C3   C1   H29
CONECT      C3     4 C2   C4   H30  H31
CONECT      C4     3 C3   C51  C55
CONECT      C51    3 C4   C52  H32
CONECT      C52    3 C51  C53  H33
CONECT      C53    3 C52  C54  H34
CONECT      C54    3 C53  C55  H35
CONECT      C55    3 C4   C54  H36
CONECT      C7     3 C8   C6   H37
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H38
CONECT      H1     1 C80
CONECT      H2     1 C80
CONECT      H3     1 C81
CONECT      H4     1 C81
CONECT      H5     1 C82
CONECT      H6     1 C82
CONECT      H7     1 C83
CONECT      H8     1 C83
CONECT      H9     1 C84
CONECT      H10    1 C84
CONECT      H11    1 C99
CONECT      H12    1 C19
CONECT      H13    1 C17
CONECT      H14    1 C22
CONECT      H15    1 N99
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C2
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C51
CONECT      H33    1 C52
CONECT      H34    1 C53
CONECT      H35    1 C54
CONECT      H36    1 C55
CONECT      H37    1 C7
CONECT      H38    1 O2
END   
HET    EK8             76
HETNAM     EK8 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}m
HETNAM   2 EK8 ethyl)-4-propoxyphenyl]propanoic acid
FORMUL      EK8    C32 H38 N2 O4

RESIDUE   EK9     52
CONECT      O2     1 C3
CONECT      C3     3 O2   N1   C4
CONECT      N1     3 C3   C2   H6
CONECT      C2     4 N1   C19  C1   H1
CONECT      C19    3 C2   C24  C20
CONECT      C24    3 C19  C23  H22
CONECT      C23    3 C24  C22  H21
CONECT      C22    3 C23  C21  H20
CONECT      C21    3 C22  C20  H19
CONECT      C20    3 C19  C21  H18
CONECT      C1     4 C2   O1   H4   H5
CONECT      O1     2 C1   H3
CONECT      C4     3 C3   C7   N2
CONECT      C7     3 C4   C6   H8
CONECT      C6     3 C7   C5   C8
CONECT      C5     3 C6   N2   H7
CONECT      N2     3 C4   C5   H2
CONECT      C8     3 C6   C11  N3
CONECT      C11    3 C8   C12  C10
CONECT      C12    4 C11  H12  H10  H11
CONECT      C10    3 C11  N4   H9
CONECT      N4     2 C10  C9
CONECT      C9     3 N4   N3   C13
CONECT      N3     2 C8   C9
CONECT      C13    3 C9   C18  C14
CONECT      C18    3 C13  C17  H17
CONECT      C17    3 C18  C16  H16
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C13  C15  H13
CONECT      H6     1 N1
CONECT      H1     1 C2
CONECT      H22    1 C24
CONECT      H21    1 C23
CONECT      H20    1 C22
CONECT      H19    1 C21
CONECT      H18    1 C20
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H3     1 O1
CONECT      H8     1 C7
CONECT      H7     1 C5
CONECT      H2     1 N2
CONECT      H12    1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H9     1 C10
CONECT      H17    1 C18
CONECT      H16    1 C17
CONECT      H15    1 C16
CONECT      H14    1 C15
CONECT      H13    1 C14
END   
HET    EK9             52
HETNAM     EK9 N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpy
HETNAM   2 EK9 rimidin-4-yl)-1H-pyrrole-2-carboxamide
FORMUL      EK9    C24 H22 N4 O2

RESIDUE   EKA     26
CONECT      C02    3 C03  O01  O13
CONECT      C03    3 C02  N04  O12
CONECT      C06    4 C07  C11  N04  H1
CONECT      C07    4 C06  C08  H2   H3
CONECT      C08    4 C07  C09  H4   H5
CONECT      C09    4 C08  C10  H6   H7
CONECT      C10    4 C09  C11  H8   H9
CONECT      C11    4 C06  C10  H10  H11
CONECT      N04    3 C03  C06  O05
CONECT      O01    1 C02
CONECT      O05    2 N04  H12
CONECT      O12    1 C03
CONECT      O13    2 C02  H13
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 O05
CONECT      H13    1 O13
END   
HET    EKA             26
HETNAM     EKA [cyclohexyl(hydroxy)amino](oxo)acetic acid
FORMUL      EKA    C8 H13 N1 O4

RESIDUE   EKB     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N1E
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C1K
CONECT      C5     3 C4   C6   C1H
CONECT      C6     3 N1   C5   N1F
CONECT      C1A    4 C1K  H1A H1AA H1AB
CONECT      C1B    4 O1O  H1B H1BA H1BB
CONECT      C1C    4 O1P  H1C H1CA H1CB
CONECT      C1D    4 O1Q  H1D H1DA H1DB
CONECT      N1E    3 C2  HN1E HN1A
CONECT      N1F    3 C6  HN1F HN1B
CONECT      C1G    2 C1H  C1L
CONECT      C1H    2 C5   C1G
CONECT      C1I    3 C1S  C1V  H1I
CONECT      C1J    3 C1S  C1W  H1J
CONECT      C1K    4 C4   C1A  H1K H1KA
CONECT      C1L    4 C1G  C1S  H1L H1LA
CONECT      O1O    2 C1B  C1V
CONECT      O1P    2 C1C  C1W
CONECT      O1Q    2 C1D  C1Y
CONECT      C1S    3 C1I  C1J  C1L
CONECT      C1V    3 C1I  O1O  C1Y
CONECT      C1W    3 C1J  O1P  C1Y
CONECT      C1Y    3 O1Q  C1V  C1W
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT     HN1E    1 N1E
CONECT     HN1A    1 N1E
CONECT     HN1F    1 N1F
CONECT     HN1B    1 N1F
CONECT      H1I    1 C1I
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
END   
HET    EKB             47
HETNAM     EKB 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyr
HETNAM   2 EKB imidine-2,4-diamine
FORMUL      EKB    C18 H22 N4 O3

RESIDUE   EKD     25
CONECT      C02    3 C03  O01  O12
CONECT      C03    3 C02  N04  O11
CONECT      C05    4 C06  C10  N04  H1
CONECT      C06    4 C05  C07  H2   H3
CONECT      C07    4 C06  C08  H4   H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  H8   H9
CONECT      C10    4 C05  C09  H10  H11
CONECT      N04    3 C03  C05  H12
CONECT      O01    1 C02
CONECT      O11    1 C03
CONECT      O12    2 C02  H13
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N04
CONECT      H13    1 O12
END   
HET    EKD             25
HETNAM     EKD (cyclohexylamino)(oxo)acetic acid
FORMUL      EKD    C8 H13 N1 O3

RESIDUE   EKE     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      C      4 CA   O    CMK  H
CONECT      O      2 C    HO
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      H      1 C
CONECT      HO     1 O
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
END   
HET    EKE             23
HETSYN     EKE EPISULFIDE METHYLGLUTAMATE
HETNAM     EKE (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID
FORMUL      EKE    C6 H13 N1 O3

RESIDUE   EKF     54
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   N7   N4
CONECT      C12    4 C13  N11  H2   H3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  C21
CONECT      C20    4 C21  O19  H7   H24
CONECT      C21    4 C18  C20  H8   H25
CONECT      C22    3 C23  C10  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H11
CONECT      C26    3 C25  C10  H12
CONECT      C27    4 C24  N28  H13  H14
CONECT      C29    4 N28  H15  H16  H17
CONECT      C30    4 N28  H18  H19  H20
CONECT      C9     3 N8   N4   H21
CONECT      O19    2 C17  C20
CONECT      N8     2 C9   N7
CONECT      N28    3 C27  C29  C30
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N11  N4
CONECT      N7     2 C3   N8
CONECT      C10    3 C2   C22  C26
CONECT      N11    3 C12  C5   H23
CONECT      N4     3 C3   C9   C5
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C9
CONECT      H23    1 N11
CONECT      H24    1 C20
CONECT      H25    1 C21
END   
HET    EKF             54
HETNAM     EKF N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethyl
HETNAM   2 EKF amino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-
HETNAM   3 EKF amine
FORMUL      EKF    C23 H24 N6 O1

RESIDUE   EKG     61
CONECT      C19    4 C15  H1   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C7     4 C8   C6   H6   H7
CONECT      C15    4 C19  C14  H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C21    4 C22  O20  H14  H15
CONECT      C14    4 C15  C13  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C5     4 C6   C4   H20  H21
CONECT      C13    4 C14  C12  H22  H23
CONECT      C11    4 C10  C12  H24  H25
CONECT      C4     4 C5   C3   H26  H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C3     4 C4   C2   H30  H31
CONECT      C2     4 C3   C1   H32  H33
CONECT      C24    4 C22  O25  H34  H35
CONECT      C22    4 C21  C24  O23  H36
CONECT      O19    1 C1
CONECT      C1     3 C2   O19  O20
CONECT      O20    2 C21  C1
CONECT      O23    2 C22  H37
CONECT      O25    2 C24  H38
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C22
CONECT      H37    1 O23
CONECT      H38    1 O25
END   
HET    EKG             61
HETNAM     EKG (2R)-2,3-dihydroxypropyl hexadecanoate
FORMUL      EKG    C19 H38 O4

RESIDUE   EKH     33
CONECT      CL     1 C10
CONECT      C10    3 CL   C2   C4
CONECT      C2     3 C10  C    C3
CONECT      C      3 C2   N3   N
CONECT      N3     3 C    H1   H2
CONECT      C4     3 C10  N2   H3
CONECT      N2     3 C4   C3   C5
CONECT      C3     3 C2   N2   N1
CONECT      N1     2 C3   C1
CONECT      C1     3 N1   N    H4
CONECT      N      2 C    C1
CONECT      C5     4 N2   O3   C6   H5
CONECT      O3     2 C5   C8
CONECT      C8     4 O3   C9   C7   H6
CONECT      C9     4 C8   O    H7   H8
CONECT      O      2 C9   H9
CONECT      C7     4 C8   O1   C6   H10
CONECT      O1     2 C7   H11
CONECT      C6     4 C5   C7   O2   H12
CONECT      O2     2 C6   H13
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O
CONECT      H10    1 C7
CONECT      H11    1 O1
CONECT      H12    1 C6
CONECT      H13    1 O2
END   
HET    EKH             33
HETNAM     EKH  5-chlorotubercidin
FORMUL      EKH    C11 H13 Cl1 N4 O4

RESIDUE   EKJ     54
CONECT      C10    3 C11  N09  S23
CONECT      C11    4 C10  C12 H111  H1
CONECT      C12    3 C11  C13  C22
CONECT      C01    4 O02 H011 H012 H013
CONECT      C03    4 C04  O02 H031 H032
CONECT      C04    4 C03  N05 H042 H041
CONECT      C06    3 C08  N05  O07
CONECT      C08    4 C06  N09 H081 H082
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  N15 H141
CONECT      C16    4 N15 H163 H161 H162
CONECT      C17    3 C18  C22  N15
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C12  C17  C21
CONECT      C24    3 C25  C29  S23
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28  N09
CONECT      N05    3 C04  C06 H051
CONECT      N09    3 C10  C08  C29
CONECT      N15    3 C14  C16  C17
CONECT      O02    2 C01  C03
CONECT      O07    1 C06
CONECT      S23    2 C10  C24
CONECT     H111    1 C11
CONECT      H1     1 C11
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H163    1 C16
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H051    1 N05
END   
HET    EKJ             54
HETNAM     EKJ 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzot
HETNAM   2 EKJ hiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
FORMUL      EKJ    C23 H25 N3 O2 S1 2+

RESIDUE   EKK     33
CONECT      O3     2 C    H1
CONECT      C4     4 N    C3   O    H2
CONECT      C5     3 C6   N    H3
CONECT      C6     3 C5   C7   BR
CONECT      N1     3 C8   H4   H5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 N1   C7   N2
CONECT      N2     2 C8   C9
CONECT      C9     3 N2   N3   H6
CONECT      C10    3 C7   N3   N
CONECT      N3     2 C9   C10
CONECT      BR     1 C6
CONECT      N      3 C4   C5   C10
CONECT      C3     4 C4   O1   C2   H7
CONECT      O1     2 C3   H8
CONECT      C2     4 C3   O2   C1   H9
CONECT      O2     2 C2   H10
CONECT      O      2 C4   C1
CONECT      C1     4 C2   O    C    H11
CONECT      C      4 O3   C1   H12  H13
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C9
CONECT      H7     1 C3
CONECT      H8     1 O1
CONECT      H9     1 C2
CONECT      H10    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    EKK             33
HETNAM     EKK 5-bromotubercidin
FORMUL      EKK    C11 H13 Br1 N4 O4

RESIDUE   EKL     65
CONECT      C10    4 C11  N09 H101 H102
CONECT      C13    3 C12  C14 H131
CONECT      C17    4 C16 H173 H171 H172
CONECT      C20    3 C21  C14 H201
CONECT      C21    3 C20  C11 H211
CONECT      C24    3 C04  C23 H241
CONECT      C26    3 C25  C27 H261
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    4 C01  N03 H022 H021
CONECT      C04    3 C24  C05  N03
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C23
CONECT      C08    3 C07  N09  O22
CONECT      C11    3 C10  C21  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C20  S15
CONECT      C16    4 C17  S15 H162 H161
CONECT      C23    3 C24  C07 H231
CONECT      C25    3 C26  C05  C35
CONECT      C27    3 C26  C33  O28
CONECT      C29    4 C30  C32  O28 H291
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C29  C31 H322 H321
CONECT      C33    3 C27  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C25  C34  N03
CONECT      N03    3 C02  C04  C35
CONECT      N09    3 C10  C08 H091
CONECT      O18    1 S15
CONECT      O19    1 S15
CONECT      O22    1 C08
CONECT      O28    2 C27  C29
CONECT      S15    4 C14  C16  O18  O19
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H173    1 C17
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H121    1 C12
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H091    1 N09
END   
HET    EKL             65
HETNAM     EKL 6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)me
HETNAM   2 EKL thyl]carbazole-3-carboxamide
FORMUL      EKL    C28 H30 N2 O4 S1

RESIDUE   EKM     44
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 C04  N02  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C19
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    3 C08  N17  S10
CONECT      C11    3 C12  C16  S10
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  N17
CONECT      C18    4 N17  H14  H15  H16
CONECT      C19    3 C05  C20  C24
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  N02
CONECT      N02    3 C01  C03  C24
CONECT      N17    3 C09  C16  C18
CONECT      S10    2 C09  C11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
END   
HET    EKM             44
HETNAM     EKM 1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-y
HETNAM   2 EKM l)prop-1-en-1-yl]quinolin-1-ium
FORMUL      EKM    C21 H20 N2 S1 2+

RESIDUE   EKN     24
CONECT      OD1    1 CG
CONECT      CG     3 OD1  OD2  CB
CONECT      OD2    2 CG   H1
CONECT      CB     4 CG   CA   H2   H3
CONECT      CA     4 CB   C    N    H4
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H5
CONECT      O      1 C
CONECT      N      3 CA   CAG  H6
CONECT      CAG    4 N    CAF  H8   H9
CONECT      CAF    4 CAG  NAA  H10  H11
CONECT      NAA    3 CAF  H12  H13
CONECT      H1     1 OD2
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CA
CONECT      H5     1 OXT
CONECT      H6     1 N
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 NAA
CONECT      H13    1 NAA
END   
HET    EKN             24
HETNAM     EKN (2~{S})-2-(2-azanylethylamino)butanedioic acid
FORMUL      EKN    C6 H12 N2 O4

RESIDUE   EKO     39
CONECT      O      2 CB   CB2
CONECT      CL1    1 CD1
CONECT      CL2    1 CZ
CONECT      CL3    1 CZ2
CONECT      CB     4 O    CG   CB3  HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CL2  CE1  CE2
CONECT      CB2    4 O    CG2  HB2 HB2A
CONECT      CB3    4 CB   CG4  HB3 HB3A
CONECT      CD1    3 CL1  CG   CE1
CONECT      ND1    2 CE5  CG4
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD3    3 CE3  CG2  HD3
CONECT      CD4    3 CE4  CG2  HD4
CONECT      CD5    3 NE2  CG4  HD5
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      NE2    3 CD5  CE5 HNE2
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CE5    3 ND1  NE2  HE5
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CG4    3 CB3  ND1  CD5
CONECT      CZ2    3 CL3  CE3  CE4
CONECT      HB     1 CB
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNE2    1 NE2
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
END   
HET    EKO             39
HETNAM     EKO 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e
HETNAM   2 EKO thyl]-1H-imidazole
FORMUL      EKO    C18 H15 Cl3 N2 O1

RESIDUE   EKP     74
CONECT      C10    4 C05  C12  N11  H1
CONECT      C13    3 C14  N11  O15
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C14  C19  H3
CONECT      C22    3 C23  C25  N21
CONECT      C24    4 C23  H4   H5   H6
CONECT      C26    4 C27  N21  H7   H8
CONECT      C28    3 C27  C29  H9
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H10
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C01  C05  H13
CONECT      C07    4 C01  C08  C09  H14
CONECT      C08    4 C07  C09  H15  H16
CONECT      C09    4 C07  C08  H17  H18
CONECT      C12    4 C10  H19  H20  H21
CONECT      C14    3 C13  C20  C16
CONECT      C16    3 C17  C14  H22
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C20  C18  C23
CONECT      C23    3 C22  C24  C19
CONECT      C25    4 C22  H23  H24  H25
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30  H26
CONECT      C30    3 C29  C31  C33
CONECT      C31    3 C30  C32  H27
CONECT      C32    3 C27  C31  H28
CONECT      C33    4 C30  C34  C35  C36
CONECT      C34    4 C33  H29  H30  H31
CONECT      C35    4 C33  H32  H33  H34
CONECT      C36    3 C33  O37  O38
CONECT      N11    3 C10  C13  H35
CONECT      N21    3 C22  C26  C18
CONECT      O15    1 C13
CONECT      O37    1 C36
CONECT      O38    2 C36  H36
CONECT      H1     1 C10
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C16
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C29
CONECT      H27    1 C31
CONECT      H28    1 C32
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 N11
CONECT      H36    1 O38
END   
HET    EKP             74
HETNAM     EKP 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}
HETNAM   2 EKP -2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylprop
HETNAM   3 EKP anoic acid
FORMUL      EKP    C33 H36 N2 O3

RESIDUE   EKQ     36
CONECT      C10    4 C15  N09  C11  H1
CONECT      C15    3 C10  O16  O17
CONECT      O01    2 C02  H2
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H3   H4
CONECT      C05    4 C04  N06  C18  H5
CONECT      N06    3 C05  C07  H6
CONECT      C07    4 N06  C08  H8   H9
CONECT      C08    4 C07  N09  H10  H11
CONECT      N09    3 C10  C08  H12
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H16
CONECT      O14    1 C12
CONECT      O16    2 C15  H17
CONECT      O17    1 C15
CONECT      C18    3 C05  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H18
CONECT      H1     1 C10
CONECT      H2     1 O01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 N06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 N09
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 O13
CONECT      H17    1 O16
CONECT      H18    1 O20
END   
HET    EKQ             36
HETNAM     EKQ (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidan
HETNAM   2 EKQ ylidene)butan-2-yl]amino]ethylamino]butanedioic acid
FORMUL      EKQ    C10 H16 N2 O8

RESIDUE   EKR     54
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   N4   N7
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C11  C15  H5
CONECT      C17    4 C14  N18  H6   H7
CONECT      C19    4 N18  H8   H9   H10
CONECT      C20    4 N18  H11  H12  H13
CONECT      C21    4 C22  N10  H14  H15
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  O30
CONECT      C28    4 C26  C29  H19  H20
CONECT      C29    4 C28  O30  H21  H22
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   N6   N10
CONECT      N6     2 C1   C5
CONECT      N7     2 C3   N8
CONECT      N8     2 N7   C9
CONECT      C9     3 N4   N8   H23
CONECT      N10    3 C21  C5   H24
CONECT      N18    3 C17  C19  C20
CONECT      O30    2 C27  C29
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C9
CONECT      H24    1 N10
END   
HET    EKR             54
HETNAM     EKR N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethyl
HETNAM   2 EKR amino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-
HETNAM   3 EKR amine
FORMUL      EKR    C23 H24 N6 O1

RESIDUE   EKS     80
CONECT      C10    4 C09  H1   H2   H3
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  O19
CONECT      C20    4 C21  C39  C40  O19
CONECT      C21    3 C20  O22  O23
CONECT      C24    3 C01  N26  O25
CONECT      C28    3 C27  C29  C33
CONECT      C01    3 C24  C02  C06
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H7
CONECT      C08    3 C09  C11  N07
CONECT      C09    3 C10  C05  C08
CONECT      C11    4 C08  H8   H9   H10
CONECT      C12    4 C13  N07  H11  H12
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C13  C17  H15
CONECT      C27    4 C28  C34  N26  H16
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  C35
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C28  C32  H20
CONECT      C34    4 C27  H21  H22  H23
CONECT      C35    4 C31  C36  C37  C38
CONECT      C36    4 C35  H24  H25  H26
CONECT      C37    4 C35  H27  H28  H29
CONECT      C38    4 C35  H30  H31  H32
CONECT      C39    4 C20  H33  H34  H35
CONECT      C40    4 C20  H36  H37  H38
CONECT      N07    3 C04  C08  C12
CONECT      N26    3 C24  C27  H39
CONECT      O19    2 C17  C20
CONECT      O22    2 C21  H40
CONECT      O23    1 C21
CONECT      O25    1 C24
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C06
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C39
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 N26
CONECT      H40    1 O22
END   
HET    EKS             80
HETNAM     EKS 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-
HETNAM   2 EKS 2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylprop
HETNAM   3 EKS anoic acid
FORMUL      EKS    C34 H40 N2 O4

RESIDUE   EKT     54
CONECT      C2     3 N1   N3   N25
CONECT      C11    4 C10  H1   H2   H3
CONECT      C12    4 C10  H4   H5   H6
CONECT      C13    4 C15  C16  C29  N7
CONECT      C15    3 C13  N14  O17
CONECT      C16    4 C13  H7   H8   H9
CONECT      C18    3 C19  C23  H10
CONECT      C19    3 C18  C20  F27
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  F26
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  N25
CONECT      C28    4 N14  H12  H13  H14
CONECT      C29    4 C13  H15  H16  H17
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N14
CONECT      C6     3 N1   C5   H18
CONECT      N7     3 C13  C4   C8
CONECT      C8     4 N7   C9   H19  H20
CONECT      C9     4 C8   C10  H21  H22
CONECT      C10    4 C11  C12  C9   H23
CONECT      N14    3 C15  C28  C5
CONECT      O17    1 C15
CONECT      O24    2 C20  H24
CONECT      N25    3 C2   C23  H25
CONECT      F26    1 C21
CONECT      F27    1 C19
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C6
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 O24
CONECT      H25    1 N25
END   
HET    EKT             54
HETNAM     EKT 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-t
HETNAM   2 EKT rimethyl-8-(3-methylbutyl)pteridin-6-one
FORMUL      EKT    C20 H25 F2 N5 O2

RESIDUE   EKU     27
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O5
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C9   O2
CONECT      C      3 C1   O    C8
CONECT      O      2 C    H
CONECT      C10    3 C11  C9   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C5   C11  O4
CONECT      C7     3 C3   C8   O2
CONECT      C8     3 C    C7   H3
CONECT      C9     3 C6   C10  O3
CONECT      O1     2 C2   H2
CONECT      O2     2 C6   C7
CONECT      O3     2 C9   H4
CONECT      O4     2 C12  H7
CONECT      O5     1 C4
CONECT      H1     1 C1
CONECT      H      1 O
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H3     1 C8
CONECT      H2     1 O1
CONECT      H4     1 O3
CONECT      H7     1 O4
END   
HET    EKU             27
HETNAM     EKU 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
FORMUL      EKU    C13 H8 O6

RESIDUE   EKV     69
CONECT      C10    4 C09  H1   H2   H3
CONECT      C13    4 O12  H4   H5   H6
CONECT      C15    4 C14  H7   H8   H9
CONECT      C17    3 C16  C18  H10
CONECT      C20    3 C01  C19  H11
CONECT      C22    4 O21  SI1  H12  H13
CONECT      C24    3 SI1  C25  C29
CONECT      C26    3 C25  C27  H14
CONECT      C28    3 C27  C29  H15
CONECT      C01    3 C20  C02  C16
CONECT      C02    4 C01  N03  H16  H17
CONECT      N03    3 C02  C04  C14
CONECT      C04    4 N03  C05  H19  H20
CONECT      C05    2 C04  C06
CONECT      C06    2 C05  C07
CONECT      C07    2 C06  C08
CONECT      C08    2 C07  C09
CONECT      C09    4 C10  C08  C11  O12
CONECT      C11    4 C09  H21  H22  H23
CONECT      O12    2 C13  C09
CONECT      C14    4 C15  N03  H24  H25
CONECT      C16    3 C17  C01  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C20  C18  O21
CONECT      O21    2 C22  C19
CONECT      SI1    4 C22  C24  C31  C32
CONECT      C25    3 C24  C26  C30
CONECT      C27    3 C26  C28  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C25  H30  H31  H32
CONECT      C31    4 SI1  H33  H34  H35
CONECT      C32    4 SI1  H36  H37  H38
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C02
CONECT      H17    1 C02
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C16
CONECT      H27    1 C18
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C32
CONECT      H38    1 C32
END   
HET    EKV             69
HETNAM     EKV N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)me
HETNAM   2 EKV thyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
FORMUL      EKV    C28 H37 N1 O2 Si1

RESIDUE   EKX     36
CONECT      N1     3 C7   C8   C11
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   C9
CONECT      C7     4 N1   C5   C10  H2
CONECT      C8     4 N1   C9   H3   H4
CONECT      C10    3 C7   O1   O2
CONECT      C13    4 C12  S1   H5   H6
CONECT      C1     3 C6   C2   H7
CONECT      C11    3 N1   C12  O3
CONECT      C12    4 C13  C11  C14  H8
CONECT      C14    4 C12  H9   H10  H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C9     4 C6   C8   H14  H15
CONECT      O1     1 C10
CONECT      O2     2 C10  H16
CONECT      O3     1 C11
CONECT      S1     2 C13  H17
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O2
CONECT      H17    1 S1
END   
HET    EKX             36
HETNAM     EKX (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro
HETNAM   2 EKX -1H-isoquinoline-1-carboxylic acid
FORMUL      EKX    C14 H17 N1 O3 S1

RESIDUE   EKZ     26
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  CAB  CAC  CAK
CONECT      CAB    4 CAL  H4   H5   H6
CONECT      CAC    4 CAL  H7   H8   H9
CONECT      CAK    3 CAL  CAH  CAG
CONECT      CAH    3 CAK  CAJ  H10
CONECT      CAJ    3 CAH  OAE  CAI
CONECT      OAE    2 CAJ  H11
CONECT      CAI    3 CAJ  OAD  CAF
CONECT      OAD    2 CAI  H12
CONECT      CAF    3 CAI  CAG  H13
CONECT      CAG    3 CAK  CAF  H14
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAH
CONECT      H11    1 OAE
CONECT      H12    1 OAD
CONECT      H13    1 CAF
CONECT      H14    1 CAG
END   
HET    EKZ             26
HETSYN     EKZ 4-tert-Butylcatechol (CAS 98-29-3)
HETNAM     EKZ 4-tert-butylbenzene-1,2-diol
FORMUL      EKZ    C10 H14 O2

RESIDUE    EL     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   C14
CONECT      C10    3 C8   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 C13  N18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
END   
HET    EL              34
HETNAM     EL  ELLIPTICINE
FORMUL      EL     C17 H15 N2 1+

RESIDUE   EL0     73
CONECT      CBO    4 OBN  H1   H2   H3
CONECT      OBN    2 CBO  CBJ
CONECT      CBJ    3 OBN  CBK  CBI
CONECT      CBK    3 CBJ  CL   CBL
CONECT      CL     1 CBK
CONECT      CBL    3 CBK  CBG  H4
CONECT      CBI    3 CBJ  CBH  H5
CONECT      CBH    3 CBI  CBG  H6
CONECT      CBG    3 CBL  CBH  NBA
CONECT      NBA    3 CBG  CAZ  CAR
CONECT      CAZ    3 NBA  OBF  CAY
CONECT      OBF    1 CAZ
CONECT      CAY    4 CAZ  CAX  H7   H8
CONECT      CAX    4 CAY  CAW  H9   H10
CONECT      CAW    4 CAX  CAR  H11  H12
CONECT      CAR    4 NBA  CAW  CAO  H13
CONECT      CAO    3 CAR  NAP  NAN
CONECT      NAP    2 CAO  CAL
CONECT      CAL    3 NAP  CAM  CAK
CONECT      CAM    3 CAL  CAH  H14
CONECT      CAH    3 CAM  CAA  CAI
CONECT      CAA    3 CAH  CAE  CAB
CONECT      CAE    3 CAA  CAF  OAD
CONECT      CAF    4 CAE  H15  H16  H17
CONECT      OAD    2 CAE  NAC
CONECT      NAC    2 OAD  CAB
CONECT      CAB    3 CAA  NAC  CAG
CONECT      CAG    4 CAB  H18  H19  H20
CONECT      CAI    3 CAH  CAJ  H21
CONECT      CAJ    3 CAI  CAK  H22
CONECT      CAK    3 CAL  CAJ  NAN
CONECT      NAN    3 CAO  CAK  CAQ
CONECT      CAQ    4 NAN  CAV  CAS  H23
CONECT      CAV    4 CAQ  NAU  H24  H25
CONECT      CAS    4 CAQ  CAT  H26  H27
CONECT      CAT    4 CAS  NAU  H28  H29
CONECT      NAU    3 CAV  CAT  SBB
CONECT      SBB    4 NAU  OBC  OBD  CBE
CONECT      OBC    1 SBB
CONECT      OBD    1 SBB
CONECT      CBE    4 SBB  H30  H31  H32
CONECT      H1     1 CBO
CONECT      H2     1 CBO
CONECT      H3     1 CBO
CONECT      H4     1 CBL
CONECT      H5     1 CBI
CONECT      H6     1 CBH
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H13    1 CAR
CONECT      H14    1 CAM
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      H17    1 CAF
CONECT      H18    1 CAG
CONECT      H19    1 CAG
CONECT      H20    1 CAG
CONECT      H21    1 CAI
CONECT      H22    1 CAJ
CONECT      H23    1 CAQ
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAT
CONECT      H29    1 CAT
CONECT      H30    1 CBE
CONECT      H31    1 CBE
CONECT      H32    1 CBE
END   
HET    EL0             73
HETNAM     EL0 (6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethy
HETNAM   2 EL0 l-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3
HETNAM   3 EL0 -yl]benzimidazol-2-yl]piperidin-2-one
FORMUL      EL0    C29 H32 Cl N5 O5 S

RESIDUE   EL1     59
CONECT      C01    4 N05  H1   H2   H3
CONECT      N05    3 C01  C07  H4
CONECT      C07    3 N05  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C17
CONECT      C10    3 C09  C12  H5
CONECT      C12    3 C10  C14  H6
CONECT      C14    3 C12  C15  C41
CONECT      C15    3 C14  C17  H7
CONECT      C17    3 C09  C15  O18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C21  C28  H8
CONECT      C21    4 C19  C24  H9   H10
CONECT      C24    4 C21  N27  H11  H12
CONECT      N27    3 C24  C28  C31
CONECT      C28    4 C19  N27  H13  H14
CONECT      C31    3 N27  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  S40
CONECT      C34    3 C33  C36  H15
CONECT      C36    3 C34  C38  H16
CONECT      C38    3 C36  BR   S40
CONECT      BR     1 C38
CONECT      S40    2 C33  C38
CONECT      C41    3 C14  C42  C50
CONECT      C42    3 C41  C44  H17
CONECT      C44    3 C42  C46  H18
CONECT      C46    3 C44  C48  H19
CONECT      C48    3 C46  C50  H20
CONECT      C50    3 C41  C48  N51
CONECT      N51    3 C50  S53  H21
CONECT      S53    4 N51  C54  O58  O59
CONECT      C54    4 S53  H22  H23  H24
CONECT      O58    1 S53
CONECT      O59    1 S53
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N05
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C34
CONECT      H16    1 C36
CONECT      H17    1 C42
CONECT      H18    1 C44
CONECT      H19    1 C46
CONECT      H20    1 C48
CONECT      H21    1 N51
CONECT      H22    1 C54
CONECT      H23    1 C54
CONECT      H24    1 C54
END   
HET    EL1             59
HETNAM     EL1 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3
HETNAM   2 EL1 -yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-
HETNAM   3 EL1 carboxamide
FORMUL      EL1    C24 H24 Br1 N3 O5 S2

RESIDUE   EL2     58
CONECT      C01    4 N01  H1   H2   H3
CONECT      N01    3 C01  C02  H4
CONECT      C02    3 N01  O01  C03
CONECT      O01    1 C02
CONECT      C03    3 C02  C04  C20
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  N02  C19
CONECT      N02    3 C06  C07  C18
CONECT      C07    4 N02  C08  C12  H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C08  C10  H10  H11
CONECT      C10    4 C09  C11  H12  H13
CONECT      C11    4 C10  C12  N03  H14
CONECT      C12    4 C07  C11  H15  H16
CONECT      N03    3 C11  C13  H17
CONECT      C13    3 N03  O1   C14
CONECT      O1     1 C13
CONECT      C14    3 C13  C15  S
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  BR   S
CONECT      BR     1 C17
CONECT      S      2 C14  C17
CONECT      C18    3 N02  N04  C21
CONECT      N04    2 C18  C19
CONECT      C19    3 C06  N04  C20
CONECT      C20    3 C03  C19  H20
CONECT      C21    3 C18  C22  N1
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C1   H23
CONECT      C1     3 C24  N1   H24
CONECT      N1     2 C21  C1
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N01
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N03
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C1
END   
HET    EL2             58
HETNAM     EL2 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyc
HETNAM   2 EL2 lohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-c
HETNAM   3 EL2 arboxamide
FORMUL      EL2    C25 H24 Br1 N5 O2 S1

RESIDUE   EL3     39
CONECT      CAI    4 CAO  CAM  HAI HAIA
CONECT      CAO    4 CAI  CAH  CAK  CAL
CONECT      CAH    4 CAO  CAG  HAH HAHA
CONECT      CAG    4 CAH  CAM  HAG HAGA
CONECT      CAM    4 CAI  CAG  CAN  HAM
CONECT      CAN    4 CAM  CAC  CAD  CAJ
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      CAD    4 CAN  HAD HADA HADB
CONECT      CAJ    3 CAN  CAA  CAK
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAK    3 CAO  CAJ  CAE
CONECT      CAE    4 CAK  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAL  HAF HAFA
CONECT      CAL    4 CAO  CAF  CAB  HAL
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    EL3             39
HETSYN     EL3 2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec
HETSYN   2 EL3 -3-en
HETNAM     EL3 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1
HETNAM   2 EL3 H-3a,6-methanoazulene
FORMUL      EL3    C15 H24

RESIDUE   EL5     79
CONECT      C1A    3 C2A  NA   OA
CONECT      C1B    3 C2B  CHB  NB
CONECT      O1B    2 CGB  H1
CONECT      C1C    3 C2C  CHC  NC
CONECT      O1C    1 CGC
CONECT      C1D    3 C2D  CHD  ND
CONECT      C2A    4 C1A  C3A  CMA  H2
CONECT      C2B    3 C1B  C3B  CMB
CONECT      O2B    1 CGB
CONECT      C2C    3 C1C  C3C  CAC
CONECT      O2C    2 CGC  H3
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 C3A  CHB  NA
CONECT      C4B    3 C3B  CHC  NB
CONECT      C4C    3 C3C  CHD  NC
CONECT      C4D    3 C3D  ND   OD
CONECT      CAA    3 C3A  CBA  H4
CONECT      CAB    4 C3B  CBB  H6   H7
CONECT      CAC    4 C2C  CBC  H8   H9
CONECT      CAD    3 C3D  CBD  H10
CONECT      CBA    4 CAA  H12  H13  H14
CONECT      CBB    4 CAB  CGB  H15  H16
CONECT      CBC    4 CAC  CGC  H17  H18
CONECT      CBD    3 CAD  H19  H20
CONECT      CGB    3 O1B  O2B  CBB
CONECT      CGC    3 O1C  O2C  CBC
CONECT      CHB    3 C1B  C4A  H22
CONECT      CHC    3 C1C  C4B  H24
CONECT      CHD    3 C1D  C4C  H26
CONECT      CMA    4 C2A  H28  H29  H30
CONECT      CMB    4 C2B  H31  H32  H33
CONECT      CMC    4 C3C  H34  H35  H36
CONECT      CMD    4 C2D  H37  H38  H39
CONECT      NA     3 C1A  C4A  H40
CONECT      OA     1 C1A
CONECT      NB     2 C1B  C4B
CONECT      NC     3 C1C  C4C  H42
CONECT      ND     3 C1D  C4D  H5
CONECT      OD     1 C4D
CONECT      H1     1 O1B
CONECT      H2     1 C2A
CONECT      H3     1 O2C
CONECT      H4     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CBA
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CBC
CONECT      H18    1 CBC
CONECT      H19    1 CBD
CONECT      H20    1 CBD
CONECT      H22    1 CHB
CONECT      H24    1 CHC
CONECT      H26    1 CHD
CONECT      H28    1 CMA
CONECT      H29    1 CMA
CONECT      H30    1 CMA
CONECT      H31    1 CMB
CONECT      H32    1 CMB
CONECT      H33    1 CMB
CONECT      H34    1 CMC
CONECT      H35    1 CMC
CONECT      H36    1 CMC
CONECT      H37    1 CMD
CONECT      H38    1 CMD
CONECT      H39    1 CMD
CONECT      H40    1 NA
CONECT      H42    1 NC
CONECT      H5     1 ND
END   
HET    EL5             79
HETNAM     EL5 Biliverdin
FORMUL      EL5    C33 H36 N4 O6

RESIDUE   EL6    119
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   O21  H4
CONECT      C3     4 C2   O31  H5   H6
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H7   H8
CONECT      C33    4 C32  C34  H9   H10
CONECT      C34    4 C33  C35  H11  H12
CONECT      C35    4 C34  C36  H13  H14
CONECT      C36    4 C35  C37  H15  H16
CONECT      C37    4 C36  C38  H17  H18
CONECT      C38    4 C37  C39  H19  H20
CONECT      C39    4 C38  C3A  H21  H22
CONECT      C3A    4 C39  C3B  H23  H24
CONECT      C3B    4 C3A  C3C  H25  H26
CONECT      C3C    4 C3B  C3D  H27  H28
CONECT      C3D    4 C3C  C3E  H29  H30
CONECT      C3E    4 C3D  C3F  H31  H32
CONECT      C3F    4 C3E  C3G  H33  H34
CONECT      C3G    4 C3F  C3H  H35  H36
CONECT      C3H    4 C3G  C3I  H37  H38
CONECT      C3I    4 C3H  H39  H40  H41
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  C29  H54  H55
CONECT      C29    4 C28  C2A  H56  H57
CONECT      C2A    4 C29  C2B  H58  H59
CONECT      C2B    4 C2A  C2C  H60  H61
CONECT      C2C    4 C2B  C2D  H62  H63
CONECT      C2D    4 C2C  C2E  H64  H65
CONECT      C2E    4 C2D  C2F  H66  H67
CONECT      C2F    4 C2E  C2G  H68  H69
CONECT      C2G    4 C2F  C2H  H70  H71
CONECT      C2H    4 C2G  C2I  H72  H73
CONECT      C2I    4 C2H  H74  H75  H76
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C32
CONECT      H8     1 C32
CONECT      H9     1 C33
CONECT      H10    1 C33
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C36
CONECT      H16    1 C36
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 C3A
CONECT      H24    1 C3A
CONECT      H25    1 C3B
CONECT      H26    1 C3B
CONECT      H27    1 C3C
CONECT      H28    1 C3C
CONECT      H29    1 C3D
CONECT      H30    1 C3D
CONECT      H31    1 C3E
CONECT      H32    1 C3E
CONECT      H33    1 C3F
CONECT      H34    1 C3F
CONECT      H35    1 C3G
CONECT      H36    1 C3G
CONECT      H37    1 C3H
CONECT      H38    1 C3H
CONECT      H39    1 C3I
CONECT      H40    1 C3I
CONECT      H41    1 C3I
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C29
CONECT      H58    1 C2A
CONECT      H59    1 C2A
CONECT      H60    1 C2B
CONECT      H61    1 C2B
CONECT      H62    1 C2C
CONECT      H63    1 C2C
CONECT      H64    1 C2D
CONECT      H65    1 C2D
CONECT      H66    1 C2E
CONECT      H67    1 C2E
CONECT      H68    1 C2F
CONECT      H69    1 C2F
CONECT      H70    1 C2G
CONECT      H71    1 C2G
CONECT      H72    1 C2H
CONECT      H73    1 C2H
CONECT      H74    1 C2I
CONECT      H75    1 C2I
CONECT      H76    1 C2I
END   
HET    EL6            119
HETNAM     EL6 [(2S)-2-octadecanoyloxypropyl] octadecanoate
FORMUL      EL6    C39 H76 O4

RESIDUE   EL7    131
CONECT      O6     2 C33  H1
CONECT      C6     4 C5   C7   H2   H3
CONECT      C5     4 C6   C4   H4   H5
CONECT      C7     4 C6   C40  H6   H7
CONECT      C4     4 C5   C3   H8   H9
CONECT      O2     2 C25  H10
CONECT      C2     4 C3   C1   H11  H12
CONECT      N1     3 C21  C19  H13
CONECT      C38    4 C37  H14  H15  C39
CONECT      C37    4 C38  C36  H17  H18
CONECT      C36    4 C37  C35  H19  H20
CONECT      C35    4 C36  C43  H21  H22
CONECT      C43    4 C35  C42  H23  H24
CONECT      C42    4 C43  C41  H25  H26
CONECT      C41    4 C42  C40  H27  H28
CONECT      C40    4 C7   C41  H29  H30
CONECT      C3     4 C4   C2   H31  H32
CONECT      C1     4 C2   C20  H33  H34
CONECT      C20    3 C1   O    N2
CONECT      O      1 C20
CONECT      N2     3 C20  C27  H35
CONECT      C27    4 N2   C28  C26  H36
CONECT      C28    4 C27  O4   H37  H38
CONECT      O4     2 C28  C31
CONECT      C31    4 O4   O9   C32  H39
CONECT      O9     2 C31  C30
CONECT      C30    4 O9   C29  C34  H40
CONECT      C29    4 C30  O8   H41  H42
CONECT      O8     2 C29  H43
CONECT      C34    4 C30  O7   C33  H44
CONECT      O7     2 C34  H45
CONECT      C33    4 O6   C34  C32  H46
CONECT      C32    4 C31  C33  O5   H47
CONECT      O5     2 C32  H48
CONECT      C26    4 C27  O3   C25  H49
CONECT      O3     2 C26  H50
CONECT      C25    4 O2   C26  C24  H51
CONECT      C24    4 C25  C23  H52  H53
CONECT      C23    4 C24  C22  H54  H55
CONECT      C22    4 C23  C21  H56  H57
CONECT      C21    3 N1   C22  O1
CONECT      O1     1 C21
CONECT      C19    4 N1   C18  H58  H59
CONECT      C18    4 C19  C17  H60  H61
CONECT      C17    4 C18  C16  H62  H63
CONECT      C16    4 C17  C15  H64  H65
CONECT      C15    4 C16  C14  H66  H67
CONECT      C14    4 C15  C13  H68  H69
CONECT      C13    3 C14  C12  C8
CONECT      C12    3 C13  C11  H70
CONECT      C11    3 C12  C10  H71
CONECT      C10    3 C11  C9   H72
CONECT      C9     3 C10  C8   H73
CONECT      C8     3 C13  C9   H74
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 O2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 N1
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C36
CONECT      H20    1 C36
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C43
CONECT      H24    1 C43
CONECT      H25    1 C42
CONECT      H26    1 C42
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 N2
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C28
CONECT      H39    1 C31
CONECT      H40    1 C30
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 O8
CONECT      H44    1 C34
CONECT      H45    1 O7
CONECT      H46    1 C33
CONECT      H47    1 C32
CONECT      H48    1 O5
CONECT      H49    1 C26
CONECT      H50    1 O3
CONECT      H51    1 C25
CONECT      H52    1 C24
CONECT      H53    1 C24
CONECT      H54    1 C23
CONECT      H55    1 C23
CONECT      H56    1 C22
CONECT      H57    1 C22
CONECT      H58    1 C19
CONECT      H59    1 C19
CONECT      H60    1 C18
CONECT      H61    1 C18
CONECT      H62    1 C17
CONECT      H63    1 C17
CONECT      H64    1 C16
CONECT      H65    1 C16
CONECT      H66    1 C15
CONECT      H67    1 C15
CONECT      H68    1 C14
CONECT      H69    1 C14
CONECT      H70    1 C12
CONECT      H71    1 C11
CONECT      H72    1 C10
CONECT      H73    1 C9
CONECT      H74    1 C8
CONECT      C39    4 C38  H16  H75  H76
CONECT      H16    1 C39
CONECT      H75    1 C39
CONECT      H76    1 C39
END   
HET    EL7            131
HETSYN     EL7 aGSA[16,6P]
HETNAM     EL7 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)ami
HETNAM   2 EL7 no]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
HETNAM   3 EL7 hyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecana
HETNAM   4 EL7 mide (non-preferred name)
FORMUL      EL7    C43 H76 N2 O10

RESIDUE   EL8     49
CONECT      C4     3 O6   C1   C3
CONECT      C8     4 C9   N7   C17  H1
CONECT      C9     4 C8   C10  H2   H3
CONECT      O5     1 C1
CONECT      C10    4 C9   C11  H4   H5
CONECT      O6     1 C4
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    3 C12  N14  O15
CONECT      C1     3 C4   O5   C2
CONECT      C2     3 C1   C3   N18
CONECT      C3     3 C4   C2   N7
CONECT      N7     3 C8   C3   H10
CONECT      N14    3 C13  O16  H11
CONECT      O15    1 C13
CONECT      O16    2 N14  H12
CONECT      C17    4 C8   H13  H14  H15
CONECT      N18    3 C2   C19  H16
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  H20
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N7
CONECT      H11    1 N14
CONECT      H12    1 O16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 N18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C24
END   
HET    EL8             49
HETNAM     EL8 (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluorometh
HETNAM   2 EL8 yloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl
HETNAM   3 EL8 -heptanamide
FORMUL      EL8    C18 H20 F3 N3 O5

RESIDUE   EL9     42
CONECT      N1     3 C7   C11  PT1
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   F1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F2
CONECT      C6     3 C5   C1   C7
CONECT      F2     1 C5
CONECT      F1     1 C3
CONECT      C1     3 C2   C6   PT1
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N1   C10  H11
CONECT      PT1    4 N1   C1   C12  N4
CONECT      C12    3 PT1  N3   N2
CONECT      N3     3 C12  C15  C14
CONECT      C15    4 N3   H15  H9L  H9M
CONECT      C14    3 N3   C13  H14
CONECT      C13    3 C14  N2   H13
CONECT      N2     3 C12  C13  C16
CONECT      C16    3 N2   N4   C17
CONECT      N4     3 PT1  C16  C20
CONECT      C20    3 N4   C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H9L    1 C15
CONECT      H9M    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    EL9             42
HETNAM     EL9 cyclometalated-carbene platinum(II) complex
FORMUL      EL9    C20 H15 F2 N4 Pt1

RESIDUE   ELA     54
CONECT      CA     4 C    C3   HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C3     4 CA   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HXT    1 OXT
END   
HET    ELA             54
HETNAM     ELA 9-OCTADECENOIC ACID
FORMUL      ELA    C18 H34 O2

RESIDUE   ELB     47
CONECT      C10    4 C09  N11  H1   H2
CONECT      C13    4 C08  C12  H3   H4
CONECT      C17    3 N16  C18  C23
CONECT      C20    3 C22  C19  I21
CONECT      C22    3 C20  C23  H5
CONECT      C24    3 C03  N07  C25
CONECT      C26    3 C25  C27  H6
CONECT      N01    3 C02  H7   H8
CONECT      C02    3 N01  C03  C27
CONECT      C03    3 C24  C02  N04
CONECT      N04    3 C03  C05  H9
CONECT      C05    3 N04  O06  N07
CONECT      O06    1 C05
CONECT      N07    3 C24  C05  C08
CONECT      C08    4 C13  N07  C09  H10
CONECT      C09    4 C10  C08  H11  H12
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 C13  N11  H13  H14
CONECT      C14    3 N11  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      I21    1 C20
CONECT      C23    3 C17  C22  H18
CONECT      C25    3 C24  C26  H19
CONECT      C27    3 C26  C02  H20
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C22
CONECT      H6     1 C26
CONECT      H7     1 N01
CONECT      H8     1 N01
CONECT      H9     1 N04
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N16
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C27
END   
HET    ELB             47
HETSYN     ELB TH5675
HETNAM     ELB 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{
HETNAM   2 ELB N}-(4-iodophenyl)piperidine-1-carboxamide
FORMUL      ELB    C19 H20 I1 N5 O2

RESIDUE   ELD     55
CONECT      C1     3 N1   O2   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ELD             55
HETSYN     ELD ELAIDOYLAMIDE
HETNAM     ELD (9E)-OCTADEC-9-ENAMIDE
FORMUL      ELD    C18 H35 N1 O1

RESIDUE   ELE     27
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      C3     4 C4   C2   H32  H31
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C3   C1   O2
CONECT      O11    1 C1
CONECT      O12    2 C1   H3
CONECT      O1P    2 P    H6
CONECT      O2P    2 P    H7
CONECT      O3P    1 P
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O1P  O2P  O3P  O6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H3     1 O12
xxCONECT      H6     1 O1P
xxCONECT      H7     1 O2P
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      O2     1 C2
END   
HET    ELE             27
HETNAM     ELE 2-keto 3 deoxy 6 phospho gluconate
FORMUL      ELE    C6 H11 O9 P1

RESIDUE   ELF     26
CONECT      C6     4 C13  C27  H1   H2
CONECT      C11    4 C17  C24  N3   H3
CONECT      C13    4 C6   C25  H4   H5
CONECT      C15    3 C25  N4   O4
CONECT      C17    4 C11  C25  H6   H7
CONECT      C24    3 C11  O3   H8
CONECT      C25    4 C13  C15  C17  H9
CONECT      C27    4 C6   N4   H10  H11
CONECT      N3     3 C11  H12  H14
CONECT      N4     3 C15  C27  H15
CONECT      O3     1 C24
CONECT      O4     1 C15
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 N3
CONECT      H14    1 N3
CONECT      H15    1 N4
END   
HET    ELF             26
HETNAM     ELF (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]pro
HETNAM   2 ELF panal
FORMUL      ELF    C8 H14 N2 O2

RESIDUE   ELG    101
CONECT      N      3 C30  C1   H1
CONECT      C      4 C1   OC1  H2   H3
CONECT      O      1 C7
CONECT      C25    4 C24  H4   H5   H6
CONECT      C24    4 C25  C23  H7   H8
CONECT      C23    4 C24  C22  H9   H10
CONECT      C22    4 C23  C21  H11  H12
CONECT      C21    4 C22  C20  H13  H14
CONECT      C20    4 C21  C19  H15  H16
CONECT      C19    4 C20  C30  H17  H18
CONECT      C30    3 N    C19  O2
CONECT      O2     1 C30
CONECT      C1     4 N    C    C2   H19
CONECT      OC1    2 C    CG1
CONECT      CG1    4 OC1  OG   CG2  H20
CONECT      OG     2 CG1  CG
CONECT      CG     4 OG   CG5  CG4  H21
CONECT      CG5    4 CG   OG6  H22  H23
CONECT      OG6    2 CG5  H24
CONECT      CG4    4 CG   OG5  CG3  H25
CONECT      OG5    2 CG4  H26
CONECT      CG3    4 CG4  OG4  CG2  H27
CONECT      OG4    2 CG3  H28
CONECT      CG2    4 CG1  CG3  OG3  H29
CONECT      OG3    2 CG2  H30
CONECT      C2     4 C1   O1   C3   H31
CONECT      O1     2 C2   H32
CONECT      C3     4 C2   O32  C4   H33
CONECT      O32    2 C3   H34
CONECT      C4     4 C3   C5   H35  H36
CONECT      C5     4 C4   C6   H37  H38
CONECT      C6     4 C5   C7   H39  H40
CONECT      C7     3 O    C6   N1
CONECT      N1     3 C7   C18  H41
CONECT      C18    3 N1   C13  C17
CONECT      C13    3 C18  C14  H42
CONECT      C17    3 C18  C16  H43
CONECT      C16    3 C17  C15  H44
CONECT      C15    3 C16  C14  H45
CONECT      C14    3 C13  C15  C8
CONECT      C8     4 C14  C9   H46  H47
CONECT      C9     4 C8   C10  H48  H49
CONECT      C10    4 C9   C11  H50  H51
CONECT      C11    4 C10  C12  H52  H53
CONECT      C12    4 C11  H54  H55  H56
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C1
CONECT      H20    1 CG1
CONECT      H21    1 CG
CONECT      H22    1 CG5
CONECT      H23    1 CG5
CONECT      H24    1 OG6
CONECT      H25    1 CG4
CONECT      H26    1 OG5
CONECT      H27    1 CG3
CONECT      H28    1 OG4
CONECT      H29    1 CG2
CONECT      H30    1 OG3
CONECT      H31    1 C2
CONECT      H32    1 O1
CONECT      H33    1 C3
CONECT      H34    1 O32
CONECT      H35    1 C4
CONECT      H36    1 C4
CONECT      H37    1 C5
CONECT      H38    1 C5
CONECT      H39    1 C6
CONECT      H40    1 C6
CONECT      H41    1 N1
CONECT      H42    1 C13
CONECT      H43    1 C17
CONECT      H44    1 C16
CONECT      H45    1 C15
CONECT      H46    1 C8
CONECT      H47    1 C8
CONECT      H48    1 C9
CONECT      H49    1 C9
CONECT      H50    1 C10
CONECT      H51    1 C10
CONECT      H52    1 C11
CONECT      H53    1 C11
CONECT      H54    1 C12
CONECT      H55    1 C12
CONECT      H56    1 C12
END   
HET    ELG            101
HETSYN     ELG aGSA[8,P5m]
HETNAM     ELG (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylp
HETNAM   2 ELG henyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxy
HETNAM   3 ELG methyl)te trahydro-2H-pyran-2-yl]oxy}octanamide
FORMUL      ELG    C33 H56 N2 O10

RESIDUE   ELH     27
CONECT      CAC    3 CAD  CAG  H1
CONECT      CAD    3 CAC  CAI  H2
CONECT      CAE    3 CAF  CAH  H3
CONECT      CAF    3 CAE  CAP  H4
CONECT      CAG    3 CAC  CAQ  H5
CONECT      CAH    3 CAE  CAQ  H6
CONECT      CAI    3 CAD  CAR  H7
CONECT      CAJ    3 CAN  SAL  H8
CONECT      CAM    3 CAN  OAA  OAB
CONECT      CAN    3 CAJ  CAM  NAK
CONECT      CAO    3 CAP  NAK  SAL
CONECT      CAP    3 CAF  CAO  CAR
CONECT      CAQ    3 CAG  CAH  CAR
CONECT      CAR    3 CAI  CAP  CAQ
CONECT      NAK    2 CAN  CAO
CONECT      OAA    2 CAM  H11
CONECT      OAB    1 CAM
CONECT      SAL    2 CAJ  CAO
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H11    1 OAA
END   
HET    ELH             27
HETNAM     ELH 2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
FORMUL      ELH    C14 H9 N1 O2 S1

RESIDUE   ELI     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C10
CONECT      C10    3 C3   O7   C15
CONECT      C11    3 C4   C14  O16
CONECT      C14    3 C11  C15  C17
CONECT      C15    3 C10  C14  C18
CONECT      O16    1 C11
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C23 H201 H202
CONECT      C23    4 C20  C26 H231 H232
CONECT      C26    4 C23  C43 H261 H262
CONECT      C43    3 C26  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 HO45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HO45    1 O45
END   
HET    ELI             39
HETNAM     ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANO
HETNAM   2 ELI IC ACID
FORMUL      ELI    C17 H18 O4

RESIDUE   ELJ     51
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   S1   N2
CONECT      N1     3 C1   C5   OS1
CONECT      C7     3 C8   C12  N2
CONECT      S1     2 C6   OS1
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      C13    4 OS1  C14  C18  C19
CONECT      C14    4 OS1  C13  C15 H231
CONECT      C15    4 OS1  C14  C16 H211
CONECT      C16    4 OS1  C15  C17  C20
CONECT      C17    4 OS1  C16  C18 H221
CONECT      N2     3 C6   C7   H10
CONECT      C18    4 OS1  C13  C17  H24
CONECT      C19    4 C13  H14  H15  H16
CONECT      C20    4 C16  C21  C22  H17
CONECT      C21    4 C20  H18  H19  H20
CONECT      C22    4 C20  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H10    1 N2
CONECT      CL1    1 OS1
CONECT     H211    1 C15
CONECT     H221    1 C17
CONECT     H231    1 C14
CONECT      H24    1 C18
END   
HET    ELJ             51
HETNAM     ELJ chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioam
HETNAM   2 ELJ ide)osmium(II)
FORMUL      ELJ    C22 H24 Cl1 N2 Os1 S1

RESIDUE   ELK     56
CONECT      C10    3 N12  N09  O11
CONECT      N12    3 C10  C13  C07
CONECT      C13    4 N12  C14  C18  H1
CONECT      C15    4 C14  N16  H2   H3
CONECT      C17    4 N16  C18  H4   H5
CONECT      C22    3 N21  C23  C30
CONECT      C24    3 C23  O25  C27
CONECT      C26    4 O25  H6   H7   H8
CONECT      C28    4 C27  H9   H10  H11
CONECT      C01    4 O02  H12  H13  H14
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C08
CONECT      C04    3 C03  C05  H15
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  H17
CONECT      C07    3 N12  C06  C08
CONECT      C08    3 C03  C07  N09
CONECT      N09    3 C10  C08  H18
CONECT      O11    1 C10
CONECT      C14    4 C13  C15  H19  H20
CONECT      N16    3 C15  C17  C19
CONECT      C18    4 C13  C17  H21  H22
CONECT      C19    3 N16  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C22  C19  H23
CONECT      C23    3 C22  C24  H24
CONECT      O25    2 C24  C26
CONECT      C27    3 C24  C28  C29
CONECT      C29    3 C27  C30  H25
CONECT      C30    3 C22  C29  H26
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C01
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 N09
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 N21
CONECT      H24    1 C23
CONECT      H25    1 C29
CONECT      H26    1 C30
END   
HET    ELK             56
HETNAM     ELK ~{N}-(3-methoxy-4-methyl-phenyl)-4-(4-methoxy-2-oxidany
HETNAM   2 ELK lidene-3~{H}-benzimidazol-1-yl)piperidine-1-carboxamide
FORMUL      ELK    C22 H26 N4 O4

RESIDUE   ELL     23
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  NAH  CG
CONECT      NAH    3 CD2  CAE  H1
CONECT      CAE    4 NAH  CD1  H2   H3
CONECT      CD1    4 CAE  CG   H4   H5
CONECT      CG     4 CD2  CD1  CB   H6
CONECT      CB     4 CG   CA   H7   H8
CONECT      CA     4 CB   N    C    H9
CONECT      N      3 CA   H10  H11
CONECT      C      3 CA   O    H13
CONECT      O      1 C
CONECT      H1     1 NAH
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CD1
CONECT      H5     1 CD1
CONECT      H6     1 CG
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CA
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 C
END   
HET    ELL             23
HETNAM     ELL (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pr
HETNAM   2 ELL opanal
FORMUL      ELL    C7 H12 N2 O2

RESIDUE   ELM    116
CONECT      C1     4 C2   C20  H1   H2
CONECT      O1     1 C21
CONECT      O2     2 C25  H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      O3     2 C26  H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 C6   C40  H15  H16
CONECT      C8     3 C9   C13  H17
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C9   C11  H19
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13  C15  H22  H23
CONECT      C15    4 C14  C16  H24  H25
CONECT      C16    4 C15  C17  H26  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    4 C17  C19  H30  H31
CONECT      C21    3 O1   N1   C22
CONECT      N1     3 C21  C19  H32
CONECT      C19    4 C18  N1   H33  H34
CONECT      C22    4 C21  C23  H35  H36
CONECT      C23    4 C22  C24  H37  H38
CONECT      C24    4 C23  C25  H39  H40
CONECT      C25    4 O2   C24  C26  H41
CONECT      C26    4 O3   C25  C27  H42
CONECT      C27    4 C26  C28  N2   H43
CONECT      C28    4 C27  O4   H44  H45
CONECT      O4     2 C28  C31
CONECT      C31    4 O4   C32  O9   H46
CONECT      C32    4 C31  O5   C33  H47
CONECT      O5     2 C32  H48
CONECT      C33    4 C32  O6   C34  H49
CONECT      O6     2 C33  H50
CONECT      C34    4 C33  O7   C30  H51
CONECT      O7     2 C34  H52
CONECT      C30    4 C34  C29  O9   H53
CONECT      C29    4 C30  O8   H54  H55
CONECT      O8     2 C29  H56
CONECT      O9     2 C31  C30
CONECT      N2     3 C27  C20  H57
CONECT      C20    3 C1   N2   O
CONECT      O      1 C20
CONECT      C40    4 C7   C41  H58  H59
CONECT      C41    4 C40  C42  H60  H61
CONECT      C42    4 C41  C43  H62  H63
CONECT      C43    4 C42  H64  H65  H66
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 N1
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C25
CONECT      H42    1 C26
CONECT      H43    1 C27
CONECT      H44    1 C28
CONECT      H45    1 C28
CONECT      H46    1 C31
CONECT      H47    1 C32
CONECT      H48    1 O5
CONECT      H49    1 C33
CONECT      H50    1 O6
CONECT      H51    1 C34
CONECT      H52    1 O7
CONECT      H53    1 C30
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 O8
CONECT      H57    1 N2
CONECT      H58    1 C40
CONECT      H59    1 C40
CONECT      H60    1 C41
CONECT      H61    1 C41
CONECT      H62    1 C42
CONECT      H63    1 C42
CONECT      H64    1 C43
CONECT      H65    1 C43
CONECT      H66    1 C43
END   
HET    ELM            116
HETSYN     ELM aGSA[12,6P]
HETNAM     ELM N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)ami
HETNAM   2 ELM no]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
HETNAM   3 ELM hyl)tetra hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanami
HETNAM   4 ELM de
FORMUL      ELM    C38 H66 N2 O10

RESIDUE   ELN     20
CONECT      C10    4 C08  C11  H1   H2
CONECT      N12    1 C11
CONECT      C01    3 C02  C06  H3
CONECT      C02    3 C01  C03  H4
CONECT      C03    3 C02  C04  CL1
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C01  C05  N07
CONECT      C08    3 C10  N07  O09
CONECT      C11    2 C10  N12
CONECT      N07    3 C06  C08  H7
CONECT      O09    1 C08
CONECT      CL1    1 C03
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 N07
END   
HET    ELN             20
HETNAM     ELN ~{N}-(4-chlorophenyl)-2-cyano-ethanamide
FORMUL      ELN    C9 H7 Cl1 N2 O1

RESIDUE   ELO    160
CONECT      CBW    4 CCA  CBQ  H1   H2
CONECT      CCA    4 CBW  OAM  CCC  H3
CONECT      OAM    2 CCA  H4
CONECT      CCC    4 CCA  OAO  CCE  H5
CONECT      OAO    2 CCC  H6
CONECT      CCE    4 CCC  CCK  OAI  H7
CONECT      CCK    4 CCE  H8   H9   H10
CONECT      OAI    2 CCE  CBQ
CONECT      CBQ    4 CBW  OAI  OAC  H11
CONECT      OAC    2 CBQ  CAW
CONECT      CAW    4 OAC  CAY  CAU  H12
CONECT      CAY    4 CAW  CAS  H13  H14
CONECT      CAU    4 CAW  CBG  CBC  H15
CONECT      CBG    4 CAU  CBS  H16  H17
CONECT      CBS    4 CBG  H18  H19  H20
CONECT      CBC    4 CAU  CBM  OAA  H21
CONECT      CBM    4 CBC  H22  H23  H24
CONECT      OAA    2 CBC  CAS
CONECT      CAS    4 CAY  OAA  OAE  CBA
CONECT      OAE    2 CAS  H25
CONECT      CBA    4 CAS  CBK  CBE  H26
CONECT      CBK    4 CBA  H27  H28  H29
CONECT      CBE    4 CBA  OAG  CBI  H30
CONECT      OAG    2 CBE  H31
CONECT      CBI    4 CBE  CBU  CBO  H32
CONECT      CBU    4 CBI  H33  H34  H35
CONECT      CBO    4 CBI  CBY  OAK  H36
CONECT      CBY    4 CBO  CCG  CCI  H37
CONECT      CCG    4 CBY  H38  H39  H40
CONECT      CCI    3 CBY  CCO  H41
CONECT      CCO    3 CCI  CCS  H42
CONECT      CCS    3 CCO  CCR  H43
CONECT      CCR    3 CCS  CCN  H44
CONECT      CCN    3 CCR  OAL  OAR
CONECT      OAL    2 CCN  CBP
CONECT      OAR    1 CCN
CONECT      OAK    2 CBO  CCM
CONECT      CCM    3 OAK  OAQ  CCQ
CONECT      OAQ    1 CCM
CONECT      CCQ    3 CCM  CCT  H45
CONECT      CCT    3 CCQ  CCP  H46
CONECT      CCP    3 CCT  CCJ  H47
CONECT      CCJ    3 CCP  CBZ  H48
CONECT      CBZ    4 CCJ  CCH  CBP  H49
CONECT      CCH    4 CBZ  H50  H51  H52
CONECT      CBP    4 OAL  CBZ  CBJ  H53
CONECT      CBJ    4 CBP  CBV  CBF  H54
CONECT      CBV    4 CBJ  H55  H56  H57
CONECT      CBF    4 CBJ  OAH  CBB  H58
CONECT      OAH    2 CBF  H59
CONECT      CBB    4 CBF  CBL  CAT  H60
CONECT      CBL    4 CBB  H61  H62  H63
CONECT      CAT    4 CBB  CAZ  OAF  OAB
CONECT      CAZ    4 CAT  CAX  H64  H65
CONECT      OAF    2 CAT  H66
CONECT      OAB    2 CAT  CBD
CONECT      CBD    4 OAB  CBN  CAV  H67
CONECT      CBN    4 CBD  H68  H69  H70
CONECT      CAV    4 CBD  CBH  CAX  H71
CONECT      CBH    4 CAV  CBT  H72  H73
CONECT      CBT    4 CBH  H74  H75  H76
CONECT      CAX    4 CAZ  CAV  OAD  H77
CONECT      OAD    2 CAX  CBR
CONECT      CBR    4 OAD  CBX  OAJ  H78
CONECT      CBX    4 CBR  CCB  H79  H80
CONECT      OAJ    2 CBR  CCF
CONECT      CCF    4 OAJ  CCL  CCD  H81
CONECT      CCL    4 CCF  H82  H83  H84
CONECT      CCD    4 CCF  OAP  CCB  H85
CONECT      OAP    2 CCD  H86
CONECT      CCB    4 CBX  CCD  OAN  H87
CONECT      OAN    2 CCB  H88
CONECT      H1     1 CBW
CONECT      H2     1 CBW
CONECT      H3     1 CCA
CONECT      H4     1 OAM
CONECT      H5     1 CCC
CONECT      H6     1 OAO
CONECT      H7     1 CCE
CONECT      H8     1 CCK
CONECT      H9     1 CCK
CONECT      H10    1 CCK
CONECT      H11    1 CBQ
CONECT      H12    1 CAW
CONECT      H13    1 CAY
CONECT      H14    1 CAY
CONECT      H15    1 CAU
CONECT      H16    1 CBG
CONECT      H17    1 CBG
CONECT      H18    1 CBS
CONECT      H19    1 CBS
CONECT      H20    1 CBS
CONECT      H21    1 CBC
CONECT      H22    1 CBM
CONECT      H23    1 CBM
CONECT      H24    1 CBM
CONECT      H25    1 OAE
CONECT      H26    1 CBA
CONECT      H27    1 CBK
CONECT      H28    1 CBK
CONECT      H29    1 CBK
CONECT      H30    1 CBE
CONECT      H31    1 OAG
CONECT      H32    1 CBI
CONECT      H33    1 CBU
CONECT      H34    1 CBU
CONECT      H35    1 CBU
CONECT      H36    1 CBO
CONECT      H37    1 CBY
CONECT      H38    1 CCG
CONECT      H39    1 CCG
CONECT      H40    1 CCG
CONECT      H41    1 CCI
CONECT      H42    1 CCO
CONECT      H43    1 CCS
CONECT      H44    1 CCR
CONECT      H45    1 CCQ
CONECT      H46    1 CCT
CONECT      H47    1 CCP
CONECT      H48    1 CCJ
CONECT      H49    1 CBZ
CONECT      H50    1 CCH
CONECT      H51    1 CCH
CONECT      H52    1 CCH
CONECT      H53    1 CBP
CONECT      H54    1 CBJ
CONECT      H55    1 CBV
CONECT      H56    1 CBV
CONECT      H57    1 CBV
CONECT      H58    1 CBF
CONECT      H59    1 OAH
CONECT      H60    1 CBB
CONECT      H61    1 CBL
CONECT      H62    1 CBL
CONECT      H63    1 CBL
CONECT      H64    1 CAZ
CONECT      H65    1 CAZ
CONECT      H66    1 OAF
CONECT      H67    1 CBD
CONECT      H68    1 CBN
CONECT      H69    1 CBN
CONECT      H70    1 CBN
CONECT      H71    1 CAV
CONECT      H72    1 CBH
CONECT      H73    1 CBH
CONECT      H74    1 CBT
CONECT      H75    1 CBT
CONECT      H76    1 CBT
CONECT      H77    1 CAX
CONECT      H78    1 CBR
CONECT      H79    1 CBX
CONECT      H80    1 CBX
CONECT      H81    1 CCF
CONECT      H82    1 CCL
CONECT      H83    1 CCL
CONECT      H84    1 CCL
CONECT      H85    1 CCD
CONECT      H86    1 OAP
CONECT      H87    1 CCB
CONECT      H88    1 OAN
END   
HET    ELO            160
HETSYN     ELO (3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8
HETSYN   2 ELO ,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R}
HETSYN   3 ELO )-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methy
HETSYN   4 ELO l-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-
HETSYN   5 ELO 3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohex
HETSYN   6 ELO adeca-3,5,11,13-tetraene-2,10-dione
HETNAM     ELO Elaiophylin
FORMUL      ELO    C54 H88 O18

RESIDUE   ELP     48
CONECT      C3     3 C2   C4   O1
CONECT      C2     3 C3   N1   C2A
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   HC6
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N2   H4A
CONECT      N2     2 C4A  C
CONECT      C      4 N2   CA1  CA2  P2
CONECT      CA1    4 C   HA11 HA12 HA13
CONECT      CA2    3 C    CB2  CB1
CONECT      P2     4 C    O6   O7   O8
CONECT      O6     1 P2
CONECT      O7     2 P2   HO7
CONECT      O8     2 P2   HO8
CONECT      O1     2 C3   HO1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD   HG2
CONECT      CD     3 CG2  CG1  HCD
CONECT      CG1    3 CD   CB1  HG1
CONECT      CB1    3 CA2  CG1  HB1
CONECT      HC6    1 C6
CONECT      H4A    1 C4A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      HO1    1 O1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
CONECT      HB2    1 CB2
CONECT      HG2    1 CG2
CONECT      HCD    1 CD
CONECT      HG1    1 CG1
CONECT      HB1    1 CB1
END   
HET    ELP             48
HETNAM     ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 ELP YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONI
HETNAM   3 ELP C ACID
FORMUL      ELP    C16 H20 N2 O8 P2

RESIDUE   ELQ     31
CONECT      C10    3 C15  C08  C11
CONECT      C13    3 C12  C14  F17
CONECT      C15    3 C10  C14  H1
CONECT      C01    4 N02  H2   H3   H4
CONECT      C03    4 C04  N02  H5   H6
CONECT      C04    4 C03  N05  H7   H8
CONECT      C06    4 C07  N05  H9   H10
CONECT      C07    4 C06  N02  H11  H12
CONECT      C08    3 C10  N05  O09
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C13  C11  H14
CONECT      C14    3 C13  C15  F16
CONECT      F16    1 C14
CONECT      F17    1 C13
CONECT      N02    3 C01  C03  C07
CONECT      N05    3 C04  C06  C08
CONECT      O09    1 C08
CONECT      H1     1 C15
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C11
CONECT      H14    1 C12
END   
HET    ELQ             31
HETNAM     ELQ [3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)meth
HETNAM   2 ELQ anone
FORMUL      ELQ    C12 H14 F2 N2 O1

RESIDUE   ELR     67
CONECT      C11    4 C12  C9   H1   H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    4 C13  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    3 C16  C18  H11
CONECT      C19    4 C18  H12  H13  H14
CONECT      C20    4 C18  H15  H16  H17
CONECT      O2A    1 PA
CONECT      PA     4 O2A  O1A  O3A  O1
CONECT      O1A    2 PA   H18
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H19
CONECT      O3B    2 PB   H20
CONECT      O1     2 PA   C1
CONECT      C1     4 O1   C2   H21  H22
CONECT      C2     4 C1   C3   H23  H24
CONECT      C3     4 C2   C4   C5   H25
CONECT      C4     4 C3   H26  H27  H28
CONECT      C5     4 C3   C6   H29  H30
CONECT      C6     4 C5   C7   H31  H32
CONECT      C7     3 C6   C8   H33
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H34  H35  H36
CONECT      C9     4 C11  C8   H37  H38
CONECT      C18    3 C17  C19  C20
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
xxCONECT      H18    1 O1A
xxCONECT      H19    1 O1B
xxCONECT      H20    1 O3B
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C5
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C7
CONECT      H34    1 C10
CONECT      H35    1 C10
CONECT      H36    1 C10
CONECT      H37    1 C9
CONECT      H38    1 C9
END   
HET    ELR             67
HETNAM     ELR phosphono [(3~{S},6~{E},10~{E})-3,7,11,15-tetramethylhe
HETNAM   2 ELR xadeca-6,10,14-trienyl] hydrogen phosphate
FORMUL      ELR    C20 H38 O7 P2

RESIDUE   ELS    155
CONECT      C1     4 N    C    C2   H1
CONECT      O2     1 C30
CONECT      C3     4 C4   C2   O32  H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     3 C6   O    N1
CONECT      C8     4 C9   C15  H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C11    4 C12  C10  H13  H14
CONECT      C12    4 C11  H15  H16  H17
CONECT      C43    4 C42  H18  H19  H20
CONECT      C42    4 C43  C41  H21  H22
CONECT      C41    4 C42  C40  H23  H24
CONECT      C40    4 C41  C39  H25  H26
CONECT      C39    4 C40  C38  H27  H28
CONECT      C38    4 C39  C37  H29  H30
CONECT      C37    4 C38  C36  H31  H32
CONECT      C36    4 C37  C35  H33  H34
CONECT      C35    4 C36  C34  H35  H36
CONECT      C34    4 C35  C33  H37  H38
CONECT      C33    4 C34  C32  H39  H40
CONECT      C32    4 C33  C31  H41  H42
CONECT      C31    4 C32  C44  H43  H44
CONECT      C44    4 C31  C29  H45  H46
CONECT      C29    4 C44  C28  H47  H48
CONECT      C28    4 C29  C27  H49  H50
CONECT      C27    4 C28  C26  H51  H52
CONECT      C26    4 C27  C25  H53  H54
CONECT      C25    4 C26  C24  H55  H56
CONECT      C24    4 C25  C23  H57  H58
CONECT      C23    4 C24  C22  H59  H60
CONECT      C22    4 C23  C21  H61  H62
CONECT      C21    4 C22  C20  H63  H64
CONECT      C20    4 C21  C19  H65  H66
CONECT      C19    4 C20  C30  H67  H68
CONECT      C30    3 O2   C19  N
CONECT      N      3 C1   C30  H69
CONECT      C      4 C1   OC1  H70  H71
CONECT      OC1    2 C    CG1
CONECT      CG1    4 OC1  OG   CG2  H72
CONECT      OG     2 CG1  CG
CONECT      CG     4 OG   CG5  CG4  H73
CONECT      CG5    4 CG   OG6  H74  H75
CONECT      OG6    2 CG5  H76
CONECT      CG4    4 CG   OG5  CG3  H77
CONECT      OG5    2 CG4  H78
CONECT      CG3    4 CG4  OG4  CG2  H79
CONECT      OG4    2 CG3  H80
CONECT      CG2    4 CG1  CG3  OG3  H81
CONECT      OG3    2 CG2  H82
CONECT      C2     4 C1   C3   O1   H83
CONECT      O1     2 C2   H84
CONECT      O32    2 C3   H85
CONECT      O      1 C7
CONECT      N1     3 C7   C18  H86
CONECT      C18    3 N1   C13  C17
CONECT      C13    3 C18  C14  H87
CONECT      C14    3 C13  C15  H88
CONECT      C17    3 C18  C16  H89
CONECT      C16    3 C17  C15  H90
CONECT      C15    3 C8   C14  C16
CONECT      C10    4 C9   C11  H91  H92
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 C43
CONECT      H21    1 C42
CONECT      H22    1 C42
CONECT      H23    1 C41
CONECT      H24    1 C41
CONECT      H25    1 C40
CONECT      H26    1 C40
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C38
CONECT      H30    1 C38
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C33
CONECT      H40    1 C33
CONECT      H41    1 C32
CONECT      H42    1 C32
CONECT      H43    1 C31
CONECT      H44    1 C31
CONECT      H45    1 C44
CONECT      H46    1 C44
CONECT      H47    1 C29
CONECT      H48    1 C29
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C26
CONECT      H54    1 C26
CONECT      H55    1 C25
CONECT      H56    1 C25
CONECT      H57    1 C24
CONECT      H58    1 C24
CONECT      H59    1 C23
CONECT      H60    1 C23
CONECT      H61    1 C22
CONECT      H62    1 C22
CONECT      H63    1 C21
CONECT      H64    1 C21
CONECT      H65    1 C20
CONECT      H66    1 C20
CONECT      H67    1 C19
CONECT      H68    1 C19
CONECT      H69    1 N
CONECT      H70    1 C
CONECT      H71    1 C
CONECT      H72    1 CG1
CONECT      H73    1 CG
CONECT      H74    1 CG5
CONECT      H75    1 CG5
CONECT      H76    1 OG6
CONECT      H77    1 CG4
CONECT      H78    1 OG5
CONECT      H79    1 CG3
CONECT      H80    1 OG4
CONECT      H81    1 CG2
CONECT      H82    1 OG3
CONECT      H83    1 C2
CONECT      H84    1 O1
CONECT      H85    1 O32
CONECT      H86    1 N1
CONECT      H87    1 C13
CONECT      H88    1 C14
CONECT      H89    1 C17
CONECT      H90    1 C16
CONECT      H91    1 C10
CONECT      H92    1 C10
END   
HET    ELS            155
HETSYN     ELS aGSA[26,P5p]
HETNAM     ELS N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(4-pentylphenyl)am
HETNAM   2 ELS ino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyme
HETNAM   3 ELS thyl)tetr ahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosan
HETNAM   4 ELS amide
FORMUL      ELS    C51 H92 N2 O10

RESIDUE   ELT     21
CONECT      P01    4 O02  N03  O06  O1
CONECT      O02    1 P01
CONECT      N03    3 P01  C04  C05
CONECT      C04    4 N03  H1   H2   H3
CONECT      C05    4 N03  H4   H5   H6
CONECT      O06    2 P01  C07
CONECT      C07    4 O06  C08  H7   H8
CONECT      C08    4 C07  H9   H10  H11
CONECT      O1     2 P01  H12
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C08
xxCONECT      H12    1 O1
END   
HET    ELT             21
HETNAM     ELT ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
FORMUL      ELT    C4 H12 N1 O3 P1

RESIDUE   ELU     67
CONECT      O2A    1 PA
CONECT      PA     4 O2A  O1A  O3A  O1
CONECT      O1A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H2
CONECT      O3B    2 PB   H3
CONECT      O1     2 PA   C1
CONECT      C1     4 O1   C2   H4   H5
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     4 C2   C4   C5   H8
CONECT      C4     4 C3   H9   H10  H11
CONECT      C5     4 C3   C6   H12  H13
CONECT      C6     4 C5   C7   H14  H15
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H17  H18  H19
CONECT      C9     4 C8   C11  H20  H21
CONECT      C11    4 C9   C12  H22  H23
CONECT      C12    3 C11  C13  H24
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H25  H26  H27
CONECT      C15    4 C13  C16  H28  H29
CONECT      C16    4 C15  C17  H30  H31
CONECT      C17    3 C16  C18  H32
CONECT      C18    3 C17  C20  C19
CONECT      C20    4 C18  H33  H34  H35
CONECT      C19    4 C18  H36  H37  H38
xxCONECT      H1     1 O1A
xxCONECT      H2     1 O1B
xxCONECT      H3     1 O3B
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C19
END   
HET    ELU             67
HETNAM     ELU phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhe
HETNAM   2 ELU xadeca-6,10,14-trienyl] hydrogen phosphate
FORMUL      ELU    C20 H38 O7 P2

RESIDUE   ELV     54
CONECT      CAA    4 OAR  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      OAD    2 CAS HOAD
CONECT      OAE    1 CAZ
CONECT      OAF    2 CAP HOAF
CONECT      OAG    1 CAS
CONECT      FAH    1 CAU
CONECT     CLAI    1 CAT
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAW  CBA  HAM
CONECT      CAN    3 CAX  CBB  HAN
CONECT      CAO    3 CAY  NBE  HAO
CONECT      CAP    4 OAF  CBD  HAP HAPA
CONECT      CAQ    4 CAV  CAW  HAQ HAQA
CONECT      OAR    2 CAA  CAX
CONECT      CAS    3 OAD  OAG  CAY
CONECT      CAT    3CLAI  CAK  CAU
CONECT      CAU    3 FAH  CAT  CAV
CONECT      CAV    3 CAL  CAQ  CAU
CONECT      CAW    3 CAM  CAQ  CAX
CONECT      CAX    3 CAN  OAR  CAW
CONECT      CAY    3 CAO  CAS  CAZ
CONECT      CAZ    3 OAE  CAY  CBA
CONECT      CBA    3 CAM  CAZ  CBB
CONECT      CBB    3 CAN  CBA  NBE
CONECT      CBC    4 CAB  CAC  CBD  HBC
CONECT      CBD    4 CAP  CBC  NBE  HBD
CONECT      NBE    3 CAO  CBB  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAD    1 OAD
CONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
END   
HET    ELV             54
HETSYN     ELV Elvitegravir; GS9137; JTK 303
HETNAM     ELV 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2
HETNAM   2 ELV -methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-c
HETNAM   3 ELV arboxylic acid
FORMUL      ELV    C23 H23 Cl1 F1 N1 O5

RESIDUE   ELW     43
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C9   C13  H2
CONECT      C5     4 C4   C7   O6   C28
CONECT      C11    3 C10  N12  H3
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     3 C14  C8   C10
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C14  N12  N15
CONECT      N2     3 C3   C1   C28
CONECT      C3     3 C4   N2   H5
CONECT      C1     4 N2   H6   H7   H8
CONECT      O6     2 C5   H9
CONECT      N12    2 C11  C13
CONECT      N15    3 C13  N16  C22
CONECT      N16    2 N15  C17
CONECT      C17    3 N16  C18  C21
CONECT      C18    3 C17  N19  O20
CONECT      N19    3 C18  H10  H11
CONECT      O20    1 C18
CONECT      C21    3 C17  C22  C27
CONECT      C22    3 N15  C21  C23
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  F26  C27
CONECT      F26    1 C25
CONECT      C27    3 C21  C25  H14
CONECT      C28    3 C5   N2   O29
CONECT      O29    1 C28
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C3
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 O6
CONECT      H10    1 N19
CONECT      H11    1 N19
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C27
END   
HET    ELW             43
HETNAM     ELW 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxid
HETNAM   2 ELW anylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-c
HETNAM   3 ELW arboxamide
FORMUL      ELW    C20 H14 F1 N5 O3

RESIDUE   ELX     55
CONECT      C20    4 C18  H1   H2   H3
CONECT      C19    4 C18  H4   H5   H6
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H7
CONECT      C16    4 C17  C15  H8   H9
CONECT      C14    4 C13  H10  H11  H12
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13  H13  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    4 C12  C9   H16  H17
CONECT      C9     4 C11  C8   H18  H19
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8   H20  H21  H22
CONECT      C7     3 C8   C6   H23
CONECT      C6     4 C7   C5   H24  H25
CONECT      C5     4 C6   C3   H26  H27
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H28  H29  H30
CONECT      C2     3 C3   C1   H31
CONECT      C1     4 C2   O1   H32  H33
CONECT      O1     2 C1   H34
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C17
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C7
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C2
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 O1
END   
HET    ELX             55
HETNAM     ELX (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,
HETNAM   2 ELX 10,14-tetraen-1-ol
FORMUL      ELX    C20 H34 O1

RESIDUE   ELY     36
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ   CT1  HH1 HH1A
CONECT      CH2    4 NZ   CT2  HH2 HH2A
CONECT      CT1    4 CH1  HT1 HT1A HT1B
CONECT      CT2    4 CH2  HT2 HT2A HT2B
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT      HT1    1 CT1
CONECT     HT1A    1 CT1
CONECT     HT1B    1 CT1
CONECT      HT2    1 CT2
CONECT     HT2A    1 CT2
CONECT     HT2B    1 CT2
END   
HET    ELY             36
HETSYN     ELY (2S)-2-azanyl-6-(diethylamino)hexanoic acid
HETNAM     ELY N~6~,N~6~-diethyl-L-lysine
FORMUL      ELY    C10 H22 N2 O2

RESIDUE   ELZ     63
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    4 O13  C15  H3   H4
CONECT      C5     4 C4   C7   O6   C35
CONECT      C11    3 C10  C12  H5
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C11  C9   H6
CONECT      C12    3 C11  O13  C33
CONECT      N2     3 C3   C1   C35
CONECT      C3     4 C4   N2   H7   H8
CONECT      C1     4 N2   H9   H10  H11
CONECT      O6     2 C5   H12
CONECT      O13    2 C14  C12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C15  C17  C23
CONECT      C17    3 N16  N18  C33
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C23
CONECT      C20    3 C19  N21  O22
CONECT      N21    3 C20  H15  H16
CONECT      O22    1 C20
CONECT      C23    3 N16  C19  C24
CONECT      C24    3 C23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H17
CONECT      C27    4 N26  C28  C32  H18
CONECT      C28    4 C27  C29  H19  H20
CONECT      C29    4 C28  O30  H21  H22
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32  H23  H24
CONECT      C32    4 C27  C31  H25  H26
CONECT      C33    3 C12  C17  C34
CONECT      C34    3 C9   C33  H27
CONECT      C35    3 C5   N2   O36
CONECT      O36    1 C35
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 O6
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N21
CONECT      H16    1 N21
CONECT      H17    1 N26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C34
END   
HET    ELZ             63
HETNAM     ELZ 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrr
HETNAM   2 ELZ olidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimida
HETNAM   3 ELZ zo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
FORMUL      ELZ    C25 H27 N5 O6

RESIDUE   EM0     40
CONECT      F1     1 C1
CONECT      C1     3 F1   C6   C2
CONECT      C6     3 C1   C16  C5
CONECT      C16    4 C6   H1   H2   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   S1
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      S1     4 C4   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   H7
CONECT      C7     3 N1   C12  C8
CONECT      C12    3 C7   C11  H8
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11  N3   H9   H10
CONECT      N3     3 C14  C15  C13
CONECT      C15    4 N3   H11  H12  H13
CONECT      C13    3 N3   O3   N2
CONECT      O3     1 C13
CONECT      N2     3 C13  C10  H14
CONECT      C10    3 C11  N2   C9
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 N1
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N2
CONECT      H15    1 C9
CONECT      H16    1 C8
END   
HET    EM0             40
HETNAM     EM0 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroq
HETNAM   2 EM0 uinazolin-6-yl)benzene-1-sulfonamide
FORMUL      EM0    C16 H16 F N3 O3 S

RESIDUE   EM1    125
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2   N6   C7   H3
CONECT      C4     4 C2   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      N6     3 C3   C10  C11
CONECT      C7     4 C3   C12  C13  H7
CONECT      C8     4 C4   C14  H8   H8A
CONECT      O9     2 C4   C15
CONECT      C10    3 O5   N6   O16
CONECT      C11    4 N6   C17  H11 H11A
CONECT      C12    4 C7   H12 H12A H12B
CONECT      C13    3 C7   O18  C19
CONECT      C14    4 C8   H14 H14A H14B
CONECT      C15    3 O9   O20  C21
CONECT      O16    1 C10
CONECT      C17    4 C11  C84  H17 H17A
CONECT      O18    1 C13
CONECT      C19    4 C13  C23  C24  H19
CONECT      O20    1 C15
CONECT      C21    4 C15  C25  F25  C26
CONECT      C23    4 C19  H23 H23A H23B
CONECT      C24    4 C19  C28  H24 H24A
CONECT      C25    4 C21  H25 H25A H25B
CONECT      F25    1 C21
CONECT      C26    3 C21  O29  C30
CONECT      C28    4 C24  O32  C33  C34
CONECT      O29    1 C26
CONECT      C30    4 C26  C34  C35  H30
CONECT      O32    2 C28  C38
CONECT      C33    4 C28  H33 H33A H33B
CONECT      C34    4 C28  C30  O39  H34
CONECT      C35    4 C30  H35 H35A H35B
CONECT      C38    4 O32  H38 H38A H38B
CONECT      O39    2 C34  C42
CONECT      C42    4 O39  C44  O45  H42
CONECT      C44    4 C42  O48  C49  H44
CONECT      O45    2 C42  C50
CONECT      O48    2 C44 HO48
CONECT      C49    4 C44  N53  C54  H49
CONECT      C50    4 O45  C54  C55  H50
CONECT      N53    3 C49  C57  C58
CONECT      C54    4 C49  C50  H54 H54A
CONECT      C55    4 C50  H55 H55A H55B
CONECT      C57    4 N53  H57 H57A H57B
CONECT      C58    4 N53  H58 H58A H58B
CONECT      N71    3 C72 HN71 HN7A
CONECT      C72    3 N71  C73  C77
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  C78
CONECT      C77    3 C72  C76  H77
CONECT      C78    3 C76  C79  N82
CONECT      C79    3 C78  N80  H79
CONECT      N80    3 C79  N81  C83
CONECT      N81    2 N80  N82
CONECT      N82    2 C78  N81
CONECT      C83    4 N80  C84  H83 H83A
CONECT      C84    4 C17  C83  H84 H84A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     HO48    1 O48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT     HN71    1 N71
CONECT     HN7A    1 N71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H77    1 C77
CONECT      H79    1 C79
CONECT      H83    1 C83
CONECT     H83A    1 C83
CONECT      H84    1 C84
CONECT     H84A    1 C84
END   
HET    EM1            125
HETSYN     EM1 CEM-101
HETNAM     EM1 (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophe
HETNAM   2 EM1 nyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-m
HETNAM   3 EM1 ethoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotet
HETNAM   4 EM1 radecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10
HETNAM   5 EM1 -yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopy
HETNAM   6 EM1 ranoside
FORMUL      EM1    C43 H65 F1 N6 O10

RESIDUE   EM2     25
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    2 C2   C1
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H1
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   H2   O1
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H5
CONECT      C5A    4 C5   O4P  H6   H7
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H8
CONECT      O3P    2 P    H9
CONECT      C1     2 C2A  H10
CONECT      H1     1 O3
CONECT      H2     1 C4A
CONECT      H5     1 C6
CONECT      H6     1 C5A
CONECT      H7     1 C5A
xxCONECT      H8     1 O2P
xxCONECT      H9     1 O3P
CONECT      H10    1 C1
CONECT      O1     1 C4A
END   
HET    EM2             25
HETNAM     EM2 (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl d
HETNAM   2 EM2 ihydrogen phosphate
FORMUL      EM2    C9 H8 N1 O6 P1

RESIDUE   EM4    158
CONECT      C1     4 C2   C20  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C40  H13  H14
CONECT      O1     1 C21
CONECT      O3     2 C26  H15
CONECT      O4     2 C28  C31
CONECT      O5     2 C32  H16
CONECT      O6     2 C33  H17
CONECT      O7     2 C34  H18
CONECT      C52    4 C51  H19  H20  H21
CONECT      C51    4 C52  C50  H22  H23
CONECT      C50    4 C51  C49  H24  H25
CONECT      C49    4 C50  C48  H26  H27
CONECT      C48    4 C49  C47  H28  H29
CONECT      C47    4 C48  C46  H30  H31
CONECT      C46    4 C47  C45  H32  H33
CONECT      C45    4 C46  C44  H34  H35
CONECT      C44    4 C45  C39  H36  H37
CONECT      C39    4 C44  C38  H38  H39
CONECT      C38    4 C39  C37  H40  H41
CONECT      C37    4 C38  C36  H42  H43
CONECT      C36    4 C37  C35  H44  H45
CONECT      C35    4 C36  C43  H46  H47
CONECT      C43    4 C35  C42  H48  H49
CONECT      C42    4 C43  C41  H50  H51
CONECT      C41    4 C42  C40  H52  H53
CONECT      C40    4 C7   C41  H54  H55
CONECT      C20    3 C1   O    N2
CONECT      O      1 C20
CONECT      N2     3 C20  C27  H56
CONECT      C27    4 N2   C28  C26  H57
CONECT      C28    4 O4   C27  H58  H59
CONECT      C31    4 O4   O9   C32  H60
CONECT      O9     2 C31  C30
CONECT      C30    4 O9   C29  C34  H61
CONECT      C29    4 C30  O8   H62  H63
CONECT      O8     2 C29  H64
CONECT      C34    4 O7   C30  C33  H65
CONECT      C33    4 O6   C34  C32  H66
CONECT      C32    4 O5   C31  C33  H67
CONECT      C26    4 O3   C27  C25  H68
CONECT      C25    4 C26  O2   C24  H69
CONECT      O2     2 C25  H70
CONECT      C24    4 C25  C23  H71  H72
CONECT      C23    4 C24  C22  H73  H74
CONECT      C22    4 C23  C21  H75  H76
CONECT      C21    3 O1   C22  N1
CONECT      N1     3 C21  C19  H77
CONECT      C19    4 N1   C18  H78  H79
CONECT      C18    4 C19  C17  H80  H81
CONECT      C17    4 C18  C16  H82  H83
CONECT      C16    4 C17  C15  H84  H85
CONECT      C15    4 C16  C14  H86  H87
CONECT      C14    4 C15  C13  H88  H89
CONECT      C13    3 C14  C12  C8
CONECT      C12    3 C13  C11  H90
CONECT      C11    3 C12  C10  H91
CONECT      C10    3 C11  C9   H92
CONECT      C9     3 C10  C8   H93
CONECT      C8     3 C13  C9   H94
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 O3
CONECT      H16    1 O5
CONECT      H17    1 O6
CONECT      H18    1 O7
CONECT      H19    1 C52
CONECT      H20    1 C52
CONECT      H21    1 C52
CONECT      H22    1 C51
CONECT      H23    1 C51
CONECT      H24    1 C50
CONECT      H25    1 C50
CONECT      H26    1 C49
CONECT      H27    1 C49
CONECT      H28    1 C48
CONECT      H29    1 C48
CONECT      H30    1 C47
CONECT      H31    1 C47
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C45
CONECT      H35    1 C45
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 C43
CONECT      H49    1 C43
CONECT      H50    1 C42
CONECT      H51    1 C42
CONECT      H52    1 C41
CONECT      H53    1 C41
CONECT      H54    1 C40
CONECT      H55    1 C40
CONECT      H56    1 N2
CONECT      H57    1 C27
CONECT      H58    1 C28
CONECT      H59    1 C28
CONECT      H60    1 C31
CONECT      H61    1 C30
CONECT      H62    1 C29
CONECT      H63    1 C29
CONECT      H64    1 O8
CONECT      H65    1 C34
CONECT      H66    1 C33
CONECT      H67    1 C32
CONECT      H68    1 C26
CONECT      H69    1 C25
CONECT      H70    1 O2
CONECT      H71    1 C24
CONECT      H72    1 C24
CONECT      H73    1 C23
CONECT      H74    1 C23
CONECT      H75    1 C22
CONECT      H76    1 C22
CONECT      H77    1 N1
CONECT      H78    1 C19
CONECT      H79    1 C19
CONECT      H80    1 C18
CONECT      H81    1 C18
CONECT      H82    1 C17
CONECT      H83    1 C17
CONECT      H84    1 C16
CONECT      H85    1 C16
CONECT      H86    1 C15
CONECT      H87    1 C15
CONECT      H88    1 C14
CONECT      H89    1 C14
CONECT      H90    1 C12
CONECT      H91    1 C11
CONECT      H92    1 C10
CONECT      H93    1 C9
CONECT      H94    1 C8
END   
HET    EM4            158
HETSYN     EM4 aGSA[26,6P]
HETNAM     EM4 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)ami
HETNAM   2 EM4 no]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
HETNAM   3 EM4 hyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanam
HETNAM   4 EM4 ide
FORMUL      EM4    C52 H94 N2 O10

RESIDUE   EM5     46
CONECT      C6     3 C7   C2   CL1
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   N18
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C2   H2
CONECT      C12    3 C9   O13  N14
CONECT      C2     3 C6   C10  S1
CONECT      N5     3 S1   H3   H4
CONECT      C15    4 C16  N14  H5   H6
CONECT      C16    4 C15  O17  H7   H8
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H9
CONECT      O17    2 C16  H10
CONECT      S1     4 C2   N5   O4   O3
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      CL1    1 C6
CONECT      N18    3 C8   C19  H11
CONECT      C19    4 N18  C23  C20  H12
CONECT      C23    4 C19  C24  H13  H14
CONECT      C24    4 C23  C22  H15  H16
CONECT      C22    4 C24  C21  H17  H18
CONECT      C21    4 C22  C20  H19  H20
CONECT      C20    4 C19  C21  H21  H22
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 N5
CONECT      H4     1 N5
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 N14
CONECT      H10    1 O17
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C20
CONECT      H22    1 C20
END   
HET    EM5             46
HETNAM     EM5 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5
HETNAM   2 EM5 -sulfamoyl-benzamide
FORMUL      EM5    C15 H22 Cl1 N3 O4 S1

RESIDUE   EM6     25
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  C05  N06
CONECT      C05    4 C04  H05 H05A H05B
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  C08  N13
CONECT      C08    3 C07  C09  C11
CONECT      C09    2 C08  N10
CONECT      N10    1 C09
CONECT      C11    3 C08  N12  H11
CONECT      N12    3 C11  N13 HN12
CONECT      N13    3 C07  N12  C14
CONECT      C14    3 C03  N13  O15
CONECT      O15    1 C14
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H11    1 C11
CONECT     HN12    1 N12
END   
HET    EM6             25
HETNAM     EM6 6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyri
HETNAM   2 EM6 midine-3-carbonitrile
FORMUL      EM6    C10 H10 N4 O1

RESIDUE   EM7     34
CONECT      C13    4 N7  H131 H132 H133
CONECT      N7     3 C13  C12  H7
CONECT      C12    3 N7   O1   C5
CONECT      O1     1 C12
CONECT      C5     3 C12  N6   C4
CONECT      N6     2 C5   C2
CONECT      C4     3 C5   N8   N5
CONECT      N8     3 C4  H81N H82N
CONECT      N5     2 C4   C3
CONECT      C3     3 N5   C2   H3
CONECT      C2     3 N6   C3   C7
CONECT      C7     3 C2   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C6     3 C7   C11  H6
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C1
CONECT      C1     3 C9   N2   N1
CONECT      N2     2 C1   N3
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   N1
CONECT      N1     3 C1   N4   H1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H7     1 N7
CONECT     H81N    1 N8
CONECT     H82N    1 N8
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 N1
END   
HET    EM7             34
HETNAM     EM7 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE
HETNAM   2 EM7 -2-CARBOXAMIDE
FORMUL      EM7    C13 H12 N8 O1

RESIDUE   EM8     46
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C7   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      O5     1 C4
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  N13
CONECT      C12    3 C7   C11  H10
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  O25
CONECT      C19    3 C14  C20  C18
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  N13
CONECT      C22    3 C21  O23  N24
CONECT      C4     3 C3   O5   O6
CONECT      O6     2 C4   H13
CONECT      N13    3 C11  C14  C21
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C19  C17  H15
CONECT      O23    1 C22
CONECT      N24    3 C22  H16  H17
CONECT      O25    2 C16  C26
CONECT      C26    4 O25  F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 O6
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 N24
CONECT      H17    1 N24
END   
HET    EM8             46
HETNAM     EM8 (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)ind
HETNAM   2 EM8 ol-1-yl]phenyl]butanoic acid
FORMUL      EM8    C20 H17 F3 N2 O4

RESIDUE   EM9     93
CONECT      CAL    4 CAK  H1   H2   C1
CONECT      CAK    4 CAL  CAJ  CBD  H4
CONECT      CAJ    4 CAK  CBL  CAD  H5
CONECT      CBD    4 CAK  CBE  H6   H7
CONECT      CBE    3 CBD  CBF  CBK
CONECT      CBF    3 CBE  CBG  H8
CONECT      CBG    3 CBF  OBH  CBI
CONECT      OBH    2 CBG  H9
CONECT      CBI    3 CBG  CBJ  H10
CONECT      CBJ    3 CBI  CBK  H11
CONECT      CBK    3 CBE  CBJ  CBL
CONECT      CBL    4 CAJ  CBK  C49  H12
CONECT      C49    4 CBL  CAB  H13  H14
CONECT      CAB    4 C49  CAC  H15  H16
CONECT      CAC    4 CAB  CAD  C9   CAH
CONECT      CAD    4 CAJ  CAC  CAE  H17
CONECT      C9     4 CAC  H18  H19  H20
CONECT      CAH    4 CAC  OAI  CAF  H21
CONECT      OAI    2 CAH  H22
CONECT      CAF    4 CAH  CL   CAE  H23
CONECT      CL     1 CAF
CONECT      CAE    4 CAD  CAF  H24  H25
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CBD
CONECT      H7     1 CBD
CONECT      H8     1 CBF
CONECT      H9     1 OBH
CONECT      H10    1 CBI
CONECT      H11    1 CBJ
CONECT      H12    1 CBL
CONECT      H13    1 C49
CONECT      H14    1 C49
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAD
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C9
CONECT      H21    1 CAH
CONECT      H22    1 OAI
CONECT      H23    1 CAF
CONECT      H24    1 CAE
CONECT      H25    1 CAE
CONECT      C1     4 CAL  C2   H3   H26
CONECT      C2     4 C1   C3   H27  H28
CONECT      C3     4 C2   C4   H29  H30
CONECT      C4     4 C3   C5   H31  H32
CONECT      C5     4 C4   C6   H33  H34
CONECT      C6     4 C5   C7   H35  H36
CONECT      C7     4 C6   C8   H37  H38
CONECT      C8     4 C7   C10  H39  H40
CONECT      C10    4 C8   C11  H41  H42
CONECT      C11    3 C10  N1   O1
CONECT      N1     3 C11  C13  C17
CONECT      O1     1 C11
CONECT      C13    4 N1   C14  H43  H44
CONECT      C14    4 C13  C15  H45  H46
CONECT      C15    4 C14  C16  H47  H48
CONECT      C16    4 C15  H49  H50  H51
CONECT      C17    4 N1   H52  H53  H54
CONECT      H3     1 C1
CONECT      H26    1 C1
CONECT      H27    1 C2
CONECT      H28    1 C2
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C5
CONECT      H35    1 C6
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H38    1 C7
CONECT      H39    1 C8
CONECT      H40    1 C8
CONECT      H41    1 C10
CONECT      H42    1 C10
CONECT      H43    1 C13
CONECT      H44    1 C13
CONECT      H45    1 C14
CONECT      H46    1 C14
CONECT      H47    1 C15
CONECT      H48    1 C15
CONECT      H49    1 C16
CONECT      H50    1 C16
CONECT      H51    1 C16
CONECT      H52    1 C17
CONECT      H53    1 C17
CONECT      H54    1 C17
END   
HET    EM9             93
HETNAM     EM9 N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alph
HETNAM   2 EM9 a)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-
HETNAM   3 EM9 N-methylundecanamide
FORMUL      EM9    C34 H54 Cl1 N1 O3

RESIDUE   EMA     40
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  C5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      C5'    4 PA   O5' H5'1 H5'2
CONECT      O5'    2 C5'  C4'
CONECT      C4'    4 O5'  C1' H4'1 H4'2
CONECT      C1'    4 C4'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    EMA             40
HETSYN     EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
HETNAM     EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHAT
HETNAM   2 EMA E
FORMUL      EMA    C8 H14 N5 O10 P3

RESIDUE   EMB     16
CONECT      C1     4 C2   H13  H12  H11
CONECT      C2     4 C1   O1   H22  H21
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C4   H1
CONECT      C4     4 N1   H43  H42  H41
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 N1
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
END   
HET    EMB             16
HETNAM     EMB METHYL-CARBAMIC ACID ETHYL ESTER
FORMUL      EMB    C4 H9 N1 O2

RESIDUE   EMC      8
CONECT      HG     1 C1
CONECT      C1     4 HG   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    EMC              8
HETNAM     EMC ETHYL MERCURY ION
FORMUL      EMC    C2 H5 Hg1 1+

RESIDUE   EMD     53
CONECT      S1     2 C2   C6
CONECT      C2     3 S1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   N4   H3
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     4 S1   C5   C7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C11  C15  C18
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C10  C16 H171 H172
CONECT      C18    3 N14  O18  C19
CONECT      O18    1 C18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O21  C22
CONECT      O21    2 C21  C25
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 O21 H251 H252 H253
CONECT      C26    4 O22 H261 H262 H263
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    EMD             53
HETNAM     EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLI
HETNAM   2 EMD N-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
FORMUL      EMD    C22 H23 N3 O4 S1

RESIDUE   EME     22
CONECT      C7     4 N2   H1   H2   H3
CONECT      N2     3 C7   CA   H4
CONECT      CA     4 N2   C    CB   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CD   H9   H10
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H11
CONECT      OXT    2 C    H12
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 N2
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 OE1
CONECT      H12    1 OXT
END   
HET    EME             22
HETNAM     EME N-methyl-L-glutamic acid
FORMUL      EME    C6 H11 N1 O4

RESIDUE   EMF     33
CONECT      O9     1 C9
CONECT      C9     3 O9   O10  C8
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C8     4 C9   C14  C7   H8
CONECT      C14    4 C8   C7  H141 H142
CONECT      C7     4 C8   C14  C1   H7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C13
CONECT      C13    4 O3  H131 H132 H133
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O4
CONECT      O4     2 C4   HO4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO4    1 O4
END   
HET    EMF             33
HETNAM     EMF ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropane
HETNAM   2 EMF carboxylate
FORMUL      EMF    C13 H16 O4

RESIDUE   EMG    140
CONECT      O      1 C20
CONECT      C46    4 C45  H1   H2   H3
CONECT      C45    4 C46  C44  H4   H5
CONECT      C44    4 C45  C39  H6   H7
CONECT      C39    4 C44  C38  H8   H9
CONECT      C38    4 C39  C37  H10  H11
CONECT      C37    4 C38  C36  H12  H13
CONECT      C36    4 C37  C35  H14  H15
CONECT      C35    4 C36  C43  H16  H17
CONECT      C43    4 C35  C42  H18  H19
CONECT      C42    4 C43  C41  H20  H21
CONECT      C41    4 C42  C40  H22  H23
CONECT      C40    4 C41  C7   H24  H25
CONECT      C7     4 C40  C6   H26  H27
CONECT      C6     4 C7   C5   H28  H29
CONECT      C5     4 C6   C4   H30  H31
CONECT      C4     4 C5   C3   H32  H33
CONECT      C3     4 C4   C2   H34  H35
CONECT      C2     4 C3   C1   H36  H37
CONECT      C1     4 C2   C20  H38  H39
CONECT      C20    3 O    C1   N2
CONECT      N2     3 C20  C27  H40
CONECT      C27    4 N2   C28  C26  H41
CONECT      C28    4 C27  O4   H42  H43
CONECT      O4     2 C28  C31
CONECT      C31    4 O4   O9   C32  H44
CONECT      O9     2 C31  C30
CONECT      C30    4 O9   C29  C34  H45
CONECT      C29    4 C30  O8   H46  H47
CONECT      O8     2 C29  H48
CONECT      C34    4 C30  O7   C33  H49
CONECT      O7     2 C34  H50
CONECT      C33    4 C34  O6   C32  H51
CONECT      O6     2 C33  H52
CONECT      C32    4 C31  C33  O5   H53
CONECT      O5     2 C32  H54
CONECT      C26    4 C27  O3   C25  H55
CONECT      O3     2 C26  H56
CONECT      C25    4 C26  O2   C24  H57
CONECT      O2     2 C25  H58
CONECT      C24    4 C25  C23  H59  H60
CONECT      C23    4 C24  C22  H61  H62
CONECT      C22    4 C23  C21  H63  H64
CONECT      C21    3 C22  O1   N1
CONECT      O1     1 C21
CONECT      N1     3 C21  C19  H65
CONECT      C19    4 N1   C18  H66  H67
CONECT      C18    4 C19  C17  H68  H69
CONECT      C17    4 C18  C16  H70  H71
CONECT      C16    4 C17  C15  H72  H73
CONECT      C15    4 C16  C14  H74  H75
CONECT      C14    4 C15  C13  H76  H77
CONECT      C13    3 C14  C12  C8
CONECT      C12    3 C13  C11  H78
CONECT      C11    3 C12  C10  H79
CONECT      C10    3 C11  C9   H80
CONECT      C9     3 C10  C8   H81
CONECT      C8     3 C13  C9   H82
CONECT      H1     1 C46
CONECT      H2     1 C46
CONECT      H3     1 C46
CONECT      H4     1 C45
CONECT      H5     1 C45
CONECT      H6     1 C44
CONECT      H7     1 C44
CONECT      H8     1 C39
CONECT      H9     1 C39
CONECT      H10    1 C38
CONECT      H11    1 C38
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 C36
CONECT      H15    1 C36
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C40
CONECT      H25    1 C40
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C6
CONECT      H29    1 C6
CONECT      H30    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C4
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C2
CONECT      H37    1 C2
CONECT      H38    1 C1
CONECT      H39    1 C1
CONECT      H40    1 N2
CONECT      H41    1 C27
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 C31
CONECT      H45    1 C30
CONECT      H46    1 C29
CONECT      H47    1 C29
CONECT      H48    1 O8
CONECT      H49    1 C34
CONECT      H50    1 O7
CONECT      H51    1 C33
CONECT      H52    1 O6
CONECT      H53    1 C32
CONECT      H54    1 O5
CONECT      H55    1 C26
CONECT      H56    1 O3
CONECT      H57    1 C25
CONECT      H58    1 O2
CONECT      H59    1 C24
CONECT      H60    1 C24
CONECT      H61    1 C23
CONECT      H62    1 C23
CONECT      H63    1 C22
CONECT      H64    1 C22
CONECT      H65    1 N1
CONECT      H66    1 C19
CONECT      H67    1 C19
CONECT      H68    1 C18
CONECT      H69    1 C18
CONECT      H70    1 C17
CONECT      H71    1 C17
CONECT      H72    1 C16
CONECT      H73    1 C16
CONECT      H74    1 C15
CONECT      H75    1 C15
CONECT      H76    1 C14
CONECT      H77    1 C14
CONECT      H78    1 C12
CONECT      H79    1 C11
CONECT      H80    1 C10
CONECT      H81    1 C9
CONECT      H82    1 C8
END   
HET    EMG            140
HETSYN     EMG aGSA[20,6P]
HETNAM     EMG N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)ami
HETNAM   2 EMG no]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymet
HETNAM   3 EMG hyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide
FORMUL      EMG    C46 H82 N2 O10

RESIDUE   EMH     70
CONECT      C4     3 C6   C2   H4
CONECT      C5     3 C6   C18  C3
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C2   C16
CONECT      C8     3 C7   C17  N9
CONECT      C10    3 C12  C11  N25
CONECT      C13    3 C15  C11  H13
CONECT      C15    3 C13  C14  C16
CONECT      C17    4 C8   C21  C22  C14
CONECT      C21    4 C17  H21 H21A H21B
CONECT      C22    4 C17  H22 H22A H22B
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C28  C27  N31  H26
CONECT      C28    4 C26  C30  H28 H28A
CONECT      N19    1 C18
CONECT      C18    2 C5   N19
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C3   C2   N9
CONECT      C2     3 C4   C7   C1
CONECT      N9     3 C8   C1   H9
CONECT      C14    3 C15  C17  C12
CONECT      C16    3 C7   C15  O20
CONECT      O20    1 C16
CONECT      C12    3 C10  C14  H12
CONECT      C11    3 C10  C13  C23
CONECT      C23    4 C24  C11  H23 H23A
CONECT      N25    3 C10  C29  C30
CONECT      C29    4 N25  C27  H29 H29A
CONECT      C27    4 C26  C29  H27 H27A
CONECT      C30    4 C28  N25  H30 H30A
CONECT      N31    3 C26  C32  C33
CONECT      C32    4 N31  C34  H32 H32A
CONECT      C34    4 C32  O36  H34 H34A
CONECT      O36    2 C34  C35
CONECT      C35    4 O36  C33  H35 H35A
CONECT      C33    4 N31  C35  H33 H33A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H9     1 N9
END   
HET    EMH             70
HETNAM     EMH 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-y
HETNAM   2 EMH l]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitr
HETNAM   3 EMH ile
FORMUL      EMH    C30 H34 N4 O2

RESIDUE   EMI     58
CONECT      C20    3 C21  S    C19
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C21  C17  H2
CONECT      O3     1 S
CONECT      S      4 C20  O3   O2   N4
CONECT      O2     1 S
CONECT      N4     3 S    H3   H4
CONECT      C19    3 C20  C18  H5
CONECT      C18    3 C19  C17  H6
CONECT      C17    3 C22  C18  C16
CONECT      C16    4 C17  C15  H7   H8
CONECT      C15    4 C16  N3   H9   H10
CONECT      N3     3 C15  C    H11
CONECT      C      3 N3   O    C1
CONECT      O      1 C
CONECT      C1     4 C    N    H12  H13
CONECT      N      3 C1   C2   H14
CONECT      C2     3 N    C14  C3
CONECT      C14    3 C2   C13  H15
CONECT      C13    3 C14  C5   H16
CONECT      C5     3 C13  C4   C6
CONECT      C4     3 C5   C3   H17
CONECT      C3     3 C2   C4   H18
CONECT      C6     3 C5   O1   N1
CONECT      O1     1 C6
CONECT      N1     3 C6   C7   H19
CONECT      C7     3 N1   C12  C8
CONECT      C12    3 C7   C11  H20
CONECT      C11    3 C12  C10  H21
CONECT      C10    3 C11  C9   H22
CONECT      C9     3 C10  C8   H23
CONECT      C8     3 C7   C9   N2
CONECT      N2     3 C8   H24  H25
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C19
CONECT      H6     1 C18
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N3
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 N
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 N1
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 N2
CONECT      H25    1 N2
END   
HET    EMI             58
HETNAM     EMI N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)am
HETNAM   2 EMI ino)ethyl)amino)benzamide
FORMUL      EMI    C23 H25 N5 O4 S

RESIDUE   EMJ     47
CONECT      C2     3 C3   C7   O9
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C2   C6   O11
CONECT      O8     1 C5
CONECT      O9     1 C2
CONECT      O10    2 C4   H2
CONECT      O11    2 C7   H3
CONECT      C12    4 C3   C13  H4   H25
CONECT      C13    4 C12  C14  H5   H26
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C21  H22  H23  H24
CONECT      H1     1 C6
CONECT      H2     1 O10
CONECT      H3     1 O11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C12
CONECT      H26    1 C13
END   
HET    EMJ             47
HETNAM     EMJ 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
FORMUL      EMJ    C17 H26 O4

RESIDUE   EMK    162
CONECT      C1     3 C2   O70  O75
CONECT      F1     1 C84
CONECT      S1     4 C89  C92  O94  O95
CONECT      C2     4 C1   C3   C16  H2
CONECT      C3     4 C2   C4   O71  H3
CONECT      C4     4 C3   C5   C17  H4
CONECT      C5     4 C4   C6   O42  H5
CONECT      C6     4 C5   C7   C18  O72
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C19  H8
CONECT      C9     4 C8   N9   H9   H9A
CONECT      N9     3 C9   C12  C38
CONECT      C10    4 C21  O71  O78  H10
CONECT      C12    4 N9   C13  C20  H12
CONECT      C13    4 C12  C14  O73  H13
CONECT      C14    4 C13  C15  C23  O74
CONECT      C15    4 C14  C24  O75  H15
CONECT      C16    4 C2   H16 H16A H16B
CONECT      C17    4 C4   H17 H17A H17B
CONECT      C18    4 C6   H18 H18A H18B
CONECT      C19    4 C8   H19 H19A H19B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C21    4 C10  C26  H21 H21A
CONECT      C23    4 C14  H23 H23A H23B
CONECT      C24    4 C15  C25  H24 H351
CONECT      C25    4 C24  H25 H25A H381
CONECT      C26    4 C21  C28  C34  O76
CONECT      C28    4 C26  C30  O77  H28
CONECT      C30    4 C28  C32  O78  H30
CONECT      C32    4 C30  H32 H32A H32B
CONECT      C34    4 C26  H34 H34A H34B
CONECT      C35    4 O76  H35 H35A H35B
CONECT      C38    4 N9   H38 H38A H38B
CONECT      C39    4 C40  O41  O42  H39
CONECT      C40    4 C39  C43  O44  H40
CONECT      O41    2 C39  C47
CONECT      O42    2 C5   C39
CONECT      C43    4 C40  C45  N46  H43
CONECT      O44    2 C40 HO44
CONECT      C45    4 C43  C47  H45 H45A
CONECT      N46    3 C43  C50  C81
CONECT      C47    4 O41  C45  C48  H47
CONECT      C48    4 C47  H48 H48A H48B
CONECT      C50    4 N46  H50 H50A H50B
CONECT      O70    1 C1
CONECT      O71    2 C3   C10
CONECT      O72    2 C6  HO72
CONECT      O73    2 C13 HO73
CONECT      O74    2 C14 HO74
CONECT      O75    2 C1   C15
CONECT      O76    2 C26  C35
CONECT      O77    2 C28 HO77
CONECT      O78    2 C10  C30
CONECT      C81    4 N46  C82  H81 H81A
CONECT      N81    3 N82  C83  C93
CONECT      C82    4 C81  C94  H82 H82A
CONECT      N82    2 N81  N83
CONECT      C83    4 N81  C84  C85  H83
CONECT      N83    2 N82  C95
CONECT      C84    4 F1   C83  H84 H84A
CONECT      C85    4 C83  C86  O96  H85
CONECT      C86    3 C85  C87  C91
CONECT      C87    3 C86  C88  H87
CONECT      C88    3 C87  C89  H88
CONECT      C89    3 S1   C88  C90
CONECT      C90    3 C89  C91  H90
CONECT      C91    3 C86  C90  H91
CONECT      C92    4 S1   H92 H92A H92B
CONECT      C93    3 N81  C95  H93
CONECT      C94    4 C82  C95  H94 H94A
CONECT      O94    1 S1
CONECT      C95    3 N83  C93  C94
CONECT      O95    1 S1
CONECT      O96    2 C85 HO96
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H351    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H381    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT     HO44    1 O44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT     HO72    1 O72
CONECT     HO73    1 O73
CONECT     HO74    1 O74
CONECT     HO77    1 O77
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT      H85    1 C85
CONECT      H87    1 C87
CONECT      H88    1 C88
CONECT      H90    1 C90
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT     H92A    1 C92
CONECT     H92B    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT     H94A    1 C94
CONECT     HO96    1 O96
END   
HET    EMK            162
HETNAM     EMK (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-tri
HETNAM   2 EMK hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-
HETNAM   3 EMK trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2
HETNAM   4 EMK -[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl
HETNAM   5 EMK )propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1
HETNAM   6 EMK -oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-
HETNAM   7 EMK 3-O-methyl-alpha-L-ribo-hexopyranoside
FORMUL      EMK    C52 H88 F1 N5 O15 S1

RESIDUE   EML     56
CONECT      C1     3 C7   C8   C10
CONECT      N1     3 C5   C11  HN1
CONECT      O1     2 C17  HO1
CONECT      S1     2 N6   C11
CONECT      C2     3 C3   N3   H2
CONECT      N2     2 C6   C9
CONECT      C3     3 C2   N7   C19
CONECT      N3     3 C2   C6   C7
CONECT      C4     4 N8   C16  H4   H5
CONECT      N4     3 N5   C10  HN4
CONECT      C5     3 N1   C6   N7
CONECT      N5     2 N4   C8
CONECT      C6     3 N2   N3   C5
CONECT      N6     2 S1   C14
CONECT      C7     3 C1   N3   C9
CONECT      N7     2 C3   C5
CONECT      C8     3 C1   N5   H8
CONECT      N8     3 C4   C13  C15
CONECT      C9     3 N2   C7   H9
CONECT      C10    3 C1   N4   H10
CONECT      C11    3 N1   S1   C12
CONECT      C12    3 C11  C14  H12
CONECT      C13    4 N8   C14  H13 H13A
CONECT      C14    3 N6   C12  C13
CONECT      C15    4 N8   C17  C18  C20
CONECT      C16    4 C4   H16 H16A  H15
CONECT      C17    4 O1   C15  H17 H17A
CONECT      C18    4 C15  H18 H18A H18B
CONECT      C19    4 C3   H19 H19A H19B
CONECT      C20    4 C15  H20 H20A H20B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    EML             56
HETSYN     EML SCH 1473759
HETNAM     EML 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a
HETNAM   2 EML ]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-met
HETNAM   3 EML hylpropan-1-ol
FORMUL      EML    C20 H26 N8 O1 S1

RESIDUE   EMM     14
CONECT      C1     3 N    C3   H1
CONECT      C2     4 N   H2C1 H2C2 H2C3
CONECT      C      3 O    N    OXT
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      C3     3 C1  H3C1 H3C2
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      HXT    1 OXT
END   
HET    EMM             14
HETSYN     EMM N,N-ETHYLMETHYLCARBAMATE
HETNAM     EMM [METHYL(VINYL)AMINO]METHANOL
FORMUL      EMM    C4 H7 N1 O2

RESIDUE   EMN     37
CONECT      CAA    4 OAJ  HAA HAAA HAAB
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      NAD    3 CAM HNAD HNAA
CONECT      CAE    4 CAF  OAJ  HAE HAEA
CONECT      CAF    4 CAE  OAK  HAF HAFA
CONECT      CAG    4 OAL  CAM  HAG HAGA
CONECT      CAH    4 OAK  CAN  HAH HAHA
CONECT      CAI    4 OAL  CAN  HAI HAIA
CONECT      OAJ    2 CAA  CAE
CONECT      OAK    2 CAF  CAH
CONECT      OAL    2 CAG  CAI
CONECT      CAM    4 CAB  NAD  CAG  HAM
CONECT      CAN    4 CAC  CAH  CAI  HAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    EMN             37
HETNAM     EMN (2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}pr
HETNAM   2 EMN opan-2-amine
FORMUL      EMN    C10 H23 N1 O3

RESIDUE   EMO     30
CONECT      C1     3 O1   C2   C20
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9  H101 H102 H103
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT      H17    1 O17
END   
HET    EMO             30
HETSYN     EMO EMODIN
HETNAM     EMO 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
FORMUL      EMO    C15 H10 O5

RESIDUE   EMP     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C7   N4   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 O3   H81  H82  H83
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C8
CONECT      N4     3 C4   C6   HN4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO1    1 O1
CONECT      HN4    1 N4
END   
HET    EMP             29
HETSYN     EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PEN
HETSYN   2 EMP TOPYRANOSIDE; 2,4-dideoxy-4-(ethylamino)-3-O-methyl-alp
HETSYN   3 EMP ha-L-threo-pentose; 2,4-dideoxy-4-(ethylamino)-3-O-meth
HETSYN   4 EMP yl-L-threo-pentose; 2,4-dideoxy-4-(ethylamino)-3-O-meth
HETSYN   5 EMP yl-threo-pentose
HETNAM     EMP 2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pen
HETNAM   2 EMP topyranose
FORMUL      EMP    C8 H17 N1 O3

RESIDUE   EMQ     65
CONECT      N1     3 C26  C27  HN1
CONECT      C2     3 C3   C5   C22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C4   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C11  C16  H9
CONECT      C10    4 C6   C11  O15  H10
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  O15  C26  H14
CONECT      O15    2 C10  C14
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C2   F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C26    4 N1   C14  H26 H26A
CONECT      C27    3 N1   N28  O29
CONECT      N28    3 C27  C30 HN28
CONECT      O29    1 C27
CONECT      C30    4 N28  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 N32  H34 H34A H34B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    EMQ             65
HETNAM     EMQ 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-pheny
HETNAM   2 EMQ l-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyran
HETNAM   3 EMQ o[3,2-c]quinolin-2-yl]methyl}urea
FORMUL      EMQ    C25 H31 F3 N4 O2

RESIDUE   EMR     23
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C1'
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C2' HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
END   
HET    EMR             23
HETNAM     EMR N-AMINOETHYLMORPHOLINE
FORMUL      EMR    C6 H14 N2 O1

RESIDUE   EMS     47
CONECT      C2     3 C3   C2A  N1
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H1
CONECT      CB     3 CA   CG   H2
CONECT      O3     2 C3   H4
CONECT      O1P    2 P    H5
CONECT      O2P    2 P    H6
CONECT      O3P    1 P
CONECT      O4P    2 P    C5A
CONECT      N      2 C4A  CA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C2A    4 C2   H7   H8   H9
CONECT      C4A    3 C4   N    H10
CONECT      C5A    4 C5   O4P  H12  H13
CONECT      N1     3 C2   C6   H3
CONECT      CA     3 CB   N    C
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD   H14
CONECT      CD     4 CG   NE   H16  H17
CONECT      NE     3 CD   CZ   H18
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   H19  H20
CONECT      NH2    2 CZ   H21
CONECT      OXT    2 C    H22
CONECT      H1     1 C6
CONECT      H2     1 CB
CONECT      H4     1 O3
xxCONECT      H5     1 O1P
xxCONECT      H6     1 O2P
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 C2A
CONECT      H10    1 C4A
CONECT      H12    1 C5A
CONECT      H13    1 C5A
CONECT      H14    1 CG
CONECT      H16    1 CD
CONECT      H17    1 CD
CONECT      H18    1 NE
CONECT      H19    1 NH1
CONECT      H20    1 NH1
CONECT      H21    1 NH2
CONECT      H22    1 OXT
CONECT      H3     1 N1
END   
HET    EMS             47
HETNAM     EMS (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5
HETNAM   2 EMS -[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imi
HETNAM   3 EMS no}pent-3-enoic acid
FORMUL      EMS    C14 H20 N5 O7 P1

RESIDUE   EMT     23
CONECT      SD     2 HG   CE1
CONECT      HG     2 SD   C1
CONECT      C1     4 HG   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      CE1    3 SD   CD1  CZ
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CG1    3 CD1  CD2  HG1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CG
CONECT      CG     3 CZ   OD2  OD1
CONECT      OD2    2 CG   HO
CONECT      OD1    1 CG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HD1    1 CD1
CONECT      HG1    1 CG1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HO     1 OD2
END   
HET    EMT             23
HETNAM     EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
FORMUL      EMT    C9 H10 Hg1 O2 S1

RESIDUE   EMU     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      C9     4 C10  N10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N10    3 C6   C9   H10
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H10    1 N10
END   
HET    EMU             28
HETSYN     EMU BENZYLAMINOPURINE
HETNAM     EMU N-BENZYL-9H-PURIN-6-AMINE
FORMUL      EMU    C12 H11 N5

RESIDUE   EMV     62
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C14  S16  H2
CONECT      C17    3 S16  C18  H3
CONECT      C21    4 C22  N20  H4   H5
CONECT      C22    3 C21  C23  H6
CONECT      C24    2 C23  C25
CONECT      C26    4 C28  C25  C27  C29
CONECT      C28    4 C26  H7   H8   H9
CONECT      C01    3 C02  C06  C19
CONECT      C02    3 C01  C03  H10
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  O07
CONECT      C06    3 C01  C05  H13
CONECT      O07    2 C05  C08
CONECT      C08    4 O07  C09  H14  H15
CONECT      C09    3 C10  C08  S13
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  S13  H16
CONECT      S13    2 C09  C12
CONECT      C14    3 C15  C11  C18
CONECT      S16    2 C15  C17
CONECT      C18    3 C17  C14  H17
CONECT      C19    4 C01  N20  H18  H19
CONECT      N20    3 C21  C19  C30
CONECT      C23    3 C22  C24  H21
CONECT      C25    2 C24  C26
CONECT      C27    4 C26  H22  H23  H24
CONECT      C29    4 C26  H25  H26  H27
CONECT      C30    4 N20  C31  H28  H29
CONECT      C31    4 C30  H30  H31  H32
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C12
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
END   
HET    EMV             62
HETNAM     EMV (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}meth
HETNAM   2 EMV yl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
FORMUL      EMV    C27 H31 N1 O1 S2

RESIDUE   EMW     56
CONECT      C1     4 O2   H1   H2   H3
CONECT      C3     3 C4   C31  O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C29
CONECT      C8     3 O9   N10  N7
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  C17
CONECT      C11    4 N10  C12  H6   H7
CONECT      C12    4 C11  C14  N15  H8
CONECT      C16    4 C17  N15  H9   H10
CONECT      C17    4 N10  C16  H11  H12
CONECT      C18    3 C24  N15  N19
CONECT      N22    2 C23  C20
CONECT      C23    3 N22  C24  N27
CONECT      C24    3 C18  C23  C25
CONECT      C30    4 C29  H13  H14  H15
CONECT      C31    3 C3   C29  H16
CONECT      O2     2 C1   C3
CONECT      N7     3 C6   C8   H17
CONECT      C14    4 C12  H18  H19  H20
CONECT      N15    3 C12  C16  C18
CONECT      N19    2 C18  C20
CONECT      C20    3 N22  N19  N21
CONECT      N21    3 C20  H21  H22
CONECT      C25    3 C24  N26  H23
CONECT      N26    2 C25  N27
CONECT      N27    3 C23  N26  C28
CONECT      C28    4 N27  H24  H25  H26
CONECT      C29    3 C6   C30  C31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 N7
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N21
CONECT      H22    1 N21
CONECT      H23    1 C25
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
END   
HET    EMW             56
HETNAM     EMW (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4
HETNAM   2 EMW -yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazi
HETNAM   3 EMW ne-1-carboxamide
FORMUL      EMW    C20 H26 N8 O2

RESIDUE   EMY     42
CONECT      N1     2 C5   C3
CONECT      N3     3 C6   C13  H1
CONECT      C4     3 C6   C3   H2
CONECT      C5     3 N1   N2   CL1
CONECT      C6     3 N3   C4   N2
CONECT      C7     3 C8   C1   C12
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    4 N3   C14  H5   H6
CONECT      C15    3 C14  C16  H7
CONECT      C17    3 C16  C18  O2
CONECT      C1     4 C7   C2   H8   H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      C2     3 C1   O1   S1
CONECT      C3     3 N1   C4   S1
CONECT      C9     3 C8   C10  H15
CONECT      N2     2 C5   C6
CONECT      O1     1 C2
CONECT      O2     2 C17  H16
CONECT      S1     2 C2   C3
CONECT      CL1    1 C5
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C9
CONECT      H16    1 O2
END   
HET    EMY             42
HETNAM     EMY S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin
HETNAM   2 EMY -4-yl) phenylethanethioate
FORMUL      EMY    C19 H16 Cl N3 O2 S

RESIDUE   EMZ     27
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C3     4 C4   C2   O3   H3
CONECT      CAM    4 O6   H6   H7   H8
CONECT      O6     2 C6   CAM
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    EMZ             27
HETSYN     EMZ 6-O-Methyl-D-galactopyranose; 6-O-methyl-beta-D-galacto
HETSYN   2 EMZ se; 6-O-methyl-D-galactose; 6-O-methyl-galactose
HETNAM     EMZ 6-O-methyl-beta-D-galactopyranose
FORMUL      EMZ    C7 H14 O6

RESIDUE   EN0     55
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  N03  N34
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H4
CONECT      C05    3 C04  C06  C32
CONECT      C06    4 C05  N07  H5   H6
CONECT      N07    3 C06  C08  C30
CONECT      C08    3 N07  C09  S17
CONECT      C09    3 C08  O10  C11
CONECT      O10    2 C09  H7
CONECT      C11    3 C09  F12  P13
CONECT      F12    1 C11
CONECT      P13    4 C11  O14  O15  O16
CONECT      O14    2 P13  H8
CONECT      O15    2 P13  H9
CONECT      O16    1 P13
CONECT      S17    2 C08  C18
CONECT      C18    3 S17  C19  C30
CONECT      C19    4 C18  C20  H10  H11
CONECT      C20    4 C19  O21  H12  H13
CONECT      O21    2 C20  P22
CONECT      P22    4 O21  O23  O24  O29
CONECT      O23    2 P22  H14
CONECT      O24    2 P22  P25
CONECT      P25    4 O24  O26  O27  O28
CONECT      O26    1 P25
CONECT      O27    2 P25  H15
CONECT      O28    2 P25  H16
CONECT      O29    1 P22
CONECT      C30    3 N07  C18  C31
CONECT      C31    4 C30  H17  H18  H19
CONECT      C32    3 C05  N33  N34
CONECT      N33    3 C32  H20  H21
CONECT      N34    2 C02  C32
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 O10
xxCONECT      H8     1 O14
xxCONECT      H9     1 O15
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
xxCONECT      H14    1 O23
xxCONECT      H15    1 O27
xxCONECT      H16    1 O28
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 N33
CONECT      H21    1 N33
END   
HET    EN0             55
HETNAM     EN0 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-flu
HETNAM   2 EN0 oro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(ph
HETNAM   3 EN0 osphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3
HETNAM   4 EN0 -ium
FORMUL      EN0    C14 H21 F1 N4 O11 P3 S1 1+

RESIDUE   EN1     21
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   O4
CONECT      O2     2 C1   H81
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C7   HO3
CONECT      C4     3 C3   C5   C9
CONECT      O4     2 C2   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O3   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H81    1 O2
END   
HET    EN1             21
HETNAM     EN1 (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
FORMUL      EN1    C9 H8 O4

RESIDUE   EN2     42
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 C04  N02  H4
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  N02  O08
CONECT      C09    3 C04  N11  O10
CONECT      C12    4 C13  N11  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  N15  H11  H12
CONECT      C16    3 C18  N15  O17
CONECT      C18    3 C16  C19  C24
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C23  F22
CONECT      C23    3 C21  C24  H15
CONECT      C24    3 C18  C23  H16
CONECT      F22    1 C21
CONECT      N02    3 C01  C03  C07
CONECT      N11    3 C09  C12  H17
CONECT      N15    3 C14  C16  H18
CONECT      O08    1 C07
CONECT      O10    1 C09
CONECT      O17    1 C16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 N11
CONECT      H18    1 N15
END   
HET    EN2             42
HETNAM     EN2 ~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl
HETNAM   2 EN2 -6-oxidanylidene-pyridine-3-carboxamide
FORMUL      EN2    C17 H18 F1 N3 O3

RESIDUE   EN3     77
CONECT      C10    3 C09  C11  O12
CONECT      C13    3 C14  O15  N32
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C16  H3
CONECT      C24    3 S23  N25  C27
CONECT      C28    4 C27  C29  H5   H6
CONECT      C1     3 N2   S23  N26
CONECT      N2     3 C1   C3   H8
CONECT      C3     3 N2   C4   O5
CONECT      C4     4 C3   C6   H9   H10
CONECT      O5     1 C3
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C09  H12
CONECT      C09    3 C10  C8   H13
CONECT      C11    3 C10  C6   H14
CONECT      O12    2 C10  C38
CONECT      C14    4 C13  C16  H15  H16
CONECT      O15    1 C13
CONECT      C16    3 C17  C21  C14
CONECT      C18    3 C17  C19  O22
CONECT      C19    3 C20  C18  H17
CONECT      O22    2 C18  C40
CONECT      S23    2 C24  C1
CONECT      N25    2 C24  N26
CONECT      N26    2 C1   N25
CONECT      C27    4 C24  C28  H18  H19
CONECT      C29    4 C28  C30  H20  H21
CONECT      C30    4 C29  C35  H22  H23
CONECT      C31    3 N32  N33  C37
CONECT      N32    3 C13  C31  H24
CONECT      N33    2 C31  N34
CONECT      N34    2 N33  C35
CONECT      C35    3 C30  N34  C36
CONECT      C36    3 C35  C37  H25
CONECT      C37    3 C31  C36  H26
CONECT      C38    4 O12  C39  H27  H28
CONECT      C39    4 C38  C43  H29  H30
CONECT      C40    4 O22  C41  H31  H32
CONECT      C41    4 C40  C42  H33  H34
CONECT      C42    3 C41  C43  H35
CONECT      C43    3 C39  C42  H36
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H8     1 N2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C19
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 N32
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C41
CONECT      H34    1 C41
CONECT      H35    1 C42
CONECT      H36    1 C43
END   
HET    EN3             77
HETNAM     EN3 (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-p
HETNAM   2 EN3 yridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,1
HETNAM   3 EN3 2-dione
FORMUL      EN3    C32 H34 N6 O4 S1

RESIDUE   EN4     23
CONECT      C02    3 C03  O01  O12
CONECT      C03    3 C02  N04  O11
CONECT      C06    4 C07  C10  N04  H1
CONECT      C07    4 C06  C08  H2   H3
CONECT      C08    4 C07  C09  H4   H5
CONECT      C09    4 C08  C10  H6   H7
CONECT      C10    4 C06  C09  H8   H9
CONECT      N04    3 C03  C06  O05
CONECT      O01    2 C02  H10
CONECT      O05    2 N04  H11
CONECT      O11    1 C03
CONECT      O12    1 C02
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 O01
CONECT      H11    1 O05
END   
HET    EN4             23
HETNAM     EN4 [cyclopentyl(hydroxy)amino](oxo)acetic acid
FORMUL      EN4    C7 H11 N1 O4

RESIDUE   EN5     89
CONECT      C      4 N    C1   H    HA
CONECT      N      3 C    HN   HNA
CONECT      O      1 C9
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C9   C10  HN1
CONECT      O1     2 C11  HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C12  C13  HN2
CONECT      O2     1 C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C17  HN3 HN3A
CONECT      O3     1 C18
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     3 C18  C19  HN4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 O    N1   C8
CONECT      C10    4 N1   C11  C12  H10
CONECT      C11    4 O1   C10  H11 H11A
CONECT      C12    3 N2   O2   C10
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 N3   C16  H17 H17A
CONECT      C18    3 O3   N4   C13
CONECT      C19    4 N4   C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  C26  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C21  C25  H26 H26A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    EN5             89
HETNAM     EN5 N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-ly
HETNAM   2 EN5 sinamide
FORMUL      EN5    C27 H53 N5 O4

RESIDUE   EN6     56
CONECT      N1     3 C17  C1   N2
CONECT      N3     3 C22  C23  H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   S1
CONECT      C7     3 C5   C8   H3
CONECT      C8     3 C7   S1   C9
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C10  C14  H5
CONECT      C17    3 N1   C21  C18
CONECT      C20    4 C19  H6   H7   H8
CONECT      C21    4 C17  O1   H9   H10
CONECT      C22    3 N3   C18  O2
CONECT      C24    4 C23  O3   H11  H12
CONECT      C1     3 N1   C6   C2
CONECT      C2     3 C1   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      S1     2 C6   C8
CONECT      C9     4 C8   C10  H15  H16
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C13  C11  H18
CONECT      C14    3 C13  C15  C16
CONECT      C16    4 C14  F1   F2   F3
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      C18    3 C17  C22  C19
CONECT      C19    3 C20  C18  N2
CONECT      N2     2 N1   C19
CONECT      O1     2 C21  H19
CONECT      O2     1 C22
CONECT      C23    4 N3   C24  H20  H21
CONECT      O3     2 C24  H22
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 O1
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 O3
END   
HET    EN6             56
HETNAM     EN6 N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-
HETNAM   2 EN6 (trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]py
HETNAM   3 EN6 razole-4-carboxamide
FORMUL      EN6    C24 H22 F3 N3 O3 S1

RESIDUE   EN7     74
CONECT      O1     2 C24  H1
CONECT      O2     2 C28  C36
CONECT      O3     1 C26
CONECT      O4     1 C27
CONECT      O5     2 C31  C37
CONECT      O6     1 C34
CONECT      N7     3 C11  C14  C15
CONECT      N8     3 C12  C13  C22
CONECT      N9     3 C23  C34  H4
CONECT      N10    3 C35  H5   H6
CONECT      C11    4 N7   C12  C16  H8
CONECT      C12    4 N8   C11  C18  H9
CONECT      C13    4 N8   C14  C17  H10
CONECT      C14    4 N7   C13  H11  H12
CONECT      C15    4 N7   C20  C23  H13
CONECT      C16    4 C11  C21  H14  H15
CONECT      C17    4 C13  C19  H16  H17
CONECT      C18    3 C12  C19  C24
CONECT      C19    3 C17  C18  C25
CONECT      C20    3 C15  C21  C26
CONECT      C21    3 C16  C20  C27
CONECT      C22    4 N8   H18  H19  H20
CONECT      C23    4 N9   C15  H21  H22
CONECT      C24    3 O1   C18  C28
CONECT      C25    3 C19  C29  H23
CONECT      C26    3 O3   C20  C31
CONECT      C27    3 O4   C21  C30
CONECT      C28    3 O2   C24  C29
CONECT      C29    3 C25  C28  C32
CONECT      C30    3 C27  C31  C33
CONECT      C31    3 O5   C26  C30
CONECT      C32    4 C29  H24  H25  H26
CONECT      C33    4 C30  H27  H28  H29
CONECT      C34    3 O6   N9   C35
CONECT      C35    4 N10  C34  C38  H30
CONECT      C36    4 O2   H31  H32  H33
CONECT      C37    4 O5   H34  H35  H36
CONECT      C38    4 C35  H37  H38  H39
CONECT      H1     1 O1
CONECT      H4     1 N9
CONECT      H5     1 N10
CONECT      H6     1 N10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 C38
END   
HET    EN7             74
HETNAM     EN7 Safracin A
FORMUL      EN7    C28 H36 N4 O6

RESIDUE   EN8     34
CONECT      N1     3 C8   H13  H14
CONECT      C4     4 C3   H4   H5   H6
CONECT      C5     4 O1   H8   H7   H9
CONECT      C6     3 C7   O2   C11
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 N1   C7   C9
CONECT      C10    3 C9   C11  H12
CONECT      C1     4 C2   H2   H3   H1
CONECT      C2     4 C1   C3   O3   O4
CONECT      C3     4 C4   C2   O1   O2
CONECT      O1     2 C5   C3
CONECT      O2     2 C6   C3
CONECT      C9     3 C8   C10  H11
CONECT      C11    3 C6   C10  O3
CONECT      O3     2 C2   C11
CONECT      O4     2 C2   C12
CONECT      C12    4 O4   H17  H16  H15
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H8     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H12    1 C10
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H11    1 C9
CONECT      H17    1 C12
CONECT      H16    1 C12
CONECT      H15    1 C12
END   
HET    EN8             34
HETNAM     EN8 (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxi
HETNAM   2 EN8 n-6-amine
FORMUL      EN8    C12 H17 N1 O4

RESIDUE   EN9     51
CONECT      N12    3 C19  H1   H2
CONECT      C15    4 C16  C19  N11  H3
CONECT      C17    4 C20  N11  H4   H5
CONECT      C20    3 C17  C24  C23
CONECT      C21    3 C26  C25  S02
CONECT      C22    4 C18  F03  F04  F05
CONECT      C24    3 C20  C28  H6
CONECT      C26    3 C21  C31  H7
CONECT      C28    3 C24  C29  H8
CONECT      C16    4 C15  C18  H9   H10
CONECT      C18    4 C22  C16  H11  H12
CONECT      C19    3 N12  C15  O09
CONECT      C23    3 C20  C27  F06
CONECT      C25    3 C21  C30  H13
CONECT      C27    3 C23  C29  H14
CONECT      C29    3 C28  C27  C33
CONECT      C30    3 C25  C32  H15
CONECT      C31    3 C26  C32  H16
CONECT      C32    3 C30  C31  CL1
CONECT      C33    3 C29  N13  N14
CONECT      C34    3 N13  O10  H17
CONECT      F03    1 C22
CONECT      F04    1 C22
CONECT      F05    1 C22
CONECT      F06    1 C23
CONECT      N11    3 C15  C17  S02
CONECT      N13    2 C33  C34
CONECT      N14    2 C33  O10
CONECT      O07    1 S02
CONECT      O08    1 S02
CONECT      O09    1 C19
CONECT      O10    2 C34  N14
CONECT      S02    4 C21  N11  O07  O08
CONECT      CL1    1 C32
CONECT      H1     1 N12
CONECT      H2     1 N12
CONECT      H3     1 C15
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C24
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C34
END   
HET    EN9             51
HETNAM     EN9 (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4
HETNAM   2 EN9 -oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoran
HETNAM   3 EN9 yl)pentanamide
FORMUL      EN9    C20 H17 Cl1 F4 N4 O4 S1

RESIDUE   ENA     73
CONECT      N1     3 C2   C6   C10
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O5'
CONECT      C2     3 N1   N3   H2
CONECT      O2     2 P1   P2
CONECT      P2     4 O2   O4   O5   O6
CONECT      N3     2 C2   C8
CONECT      O3     1 P1
CONECT      C4     3 N7   N9   H4
CONECT      O4     2 P2   C6'
CONECT      C5     3 C6   N7   C8
CONECT      O5     1 P2
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C9   HN6
CONECT      O6     1 P2
CONECT      N7     2 C4   C5
CONECT      C8     3 N3   C5   N9
CONECT      C9     3 N6   C10  H9
CONECT      N9     3 C4   C8   C1'
CONECT      C0'    4 C8'  O8'  C9'  H0'
CONECT      C1'    4 N9   C2'  O2'  H1'
CONECT      C10    3 N1   C9   H10
CONECT      N11    3 C12  C16  C9'
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  H16
CONECT      C17    3 C13  N17  O17
CONECT      N17    3 C17 HN17 HN1A
CONECT      O17    1 C17
CONECT      C2'    4 C1'  C3'  O4'  H2'
CONECT      O2'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O2'  C3'  C5'  H4'
CONECT      O4'    2 C2' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      C6'    4 O4   C7'  H6' H6'A
CONECT      O6'    2 C7'  C9'
CONECT      C7'    4 C6'  O6'  C8'  H7'
CONECT      O7'    2 C8' HO7'
CONECT      C8'    4 C0'  C7'  O7'  H8'
CONECT      O8'    2 C0' HO8'
CONECT      C9'    4 C0'  N11  O6'  H9'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H0'    1 C0'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     HO7'    1 O7'
CONECT      H8'    1 C8'
CONECT     HO8'    1 O8'
CONECT      H9'    1 C9'
END   
HET    ENA             73
HETNAM     ENA ETHENO-NAD
FORMUL      ENA    C23 H27 N7 O14 P2

RESIDUE   ENB     82
CONECT      C1     4 C2   N1   C15  H1
CONECT      C2     3 C1   C26  H2
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O1
CONECT      C4     4 C3   N2   C5   H4
CONECT      O1     1 C3
CONECT      N2     3 C4   C11  HN2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 N2   C12  O2
CONECT      C12    4 C11  N3   C20  H12
CONECT      O2     1 C11
CONECT      N3     3 C12  C13  HN3
CONECT      C13    3 N3   O3   O4
CONECT      O3     2 C13  C14
CONECT      O4     1 C13
CONECT      C14    4 O3   C23  C24  C25
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    4 C15  C17  C19  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N4  H181 H182
CONECT      N4     3 C18  C19  HN4
CONECT      C19    3 C16  N4   O5
CONECT      O5     1 C19
CONECT      C20    4 C12  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C14 H231 H232 H233
CONECT      C24    4 C14 H241 H242 H243
CONECT      C25    4 C14 H251 H252 H253
CONECT      C26    3 C2   C27  H26
CONECT      C27    3 C26  O6   O7
CONECT      O6     2 C27  C28
CONECT      O7     1 C27
CONECT      C28    4 O6   C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    ENB             82
HETSYN     ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METH
HETSYN   2 ENB YL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLI
HETSYN   3 ENB DIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VA
HETNAM   2 ENB LYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLI
HETNAM   3 ENB DIN-3-YL]PENT-2-ENOATE
FORMUL      ENB    C29 H42 N4 O7

RESIDUE   ENC     10
CONECT      C      2 N    H
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H      1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ENC             10
HETNAM     ENC ETHYL ISOCYANIDE
FORMUL      ENC    C3 H6 N1 1+

RESIDUE   END     48
CONECT      OAB    2 CAP  HAB
CONECT      CAP    4 OAB  CAF  CAS  HAP
CONECT      CAF    3 CAP  CAG  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAQ    4 CAG  OAM  CAT  HAQ
CONECT      OAM    2 CAQ  CAX
CONECT      CAX    4 OAM  CAR  CAV  HAX
CONECT      CAR    4 CAX  OAC  CAW  HAR
CONECT      OAC    2 CAR  HAC
CONECT      CAW    4 CAR  OAL  CAU  HAW
CONECT      OAL    2 CAW  CAH
CONECT      CAH    4 OAL  CAD HAH1 HAH2
CONECT      CAD    3 CAH  CAE  HAD
CONECT      CAE    3 CAD  CAJ  HAE
CONECT      CAJ    4 CAE  CAU HAJ1 HAJ2
CONECT      CAU    4 CAW  CAJ  OAO  HAU
CONECT      OAO    2 CAU  CAV
CONECT      CAV    4 CAX  OAO  CAK  HAV
CONECT      CAK    4 CAV  CAT HAK1 HAK2
CONECT      CAT    4 CAQ  CAK  OAN  HAT
CONECT      OAN    2 CAT  CAS
CONECT      CAS    4 CAP  OAN  CAI  HAS
CONECT      CAI    4 CAS  OAA HAI1 HAI2
CONECT      OAA    2 CAI  HAA
CONECT      HAA    1 OAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAC    1 OAC
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAB    1 OAB
END   
HET    END             48
HETNAM     END 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOX
HETNAM   2 END Y-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL
FORMUL      END    C17 H24 O7

RESIDUE   ENE     60
CONECT      OAB    2 CAT  HAB
CONECT      CAT    4 OAB  CAG  CAX  HAT
CONECT      CAG    3 CAT  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    4 CAF  CAY HAM1 HAM2
CONECT      CAY    4 CAM  OAR  CAU  HAY
CONECT      OAR    2 CAY  CAZ
CONECT      CAZ    4 OAR  CAN  CAV  HAZ
CONECT      CAN    4 CAZ  CBB HAN1 HAN2
CONECT      CBB    4 CAN  OAS  CBD  HBB
CONECT      OAS    2 CBB  CBA
CONECT      CBA    4 OAS  CAL  CBC  HBA
CONECT      CAL    4 CBA  CAE HAL1 HAL2
CONECT      CAE    3 CAL  CAD  HAE
CONECT      CAD    3 CAE  CAJ  HAD
CONECT      CAJ    4 CAD  OAO HAJ1 HAJ2
CONECT      OAO    2 CAJ  CBC
CONECT      CBC    4 CBA  OAO  CAW  HBC
CONECT      CAW    4 CBC  OAC  CBD  HAW
CONECT      OAC    2 CAW  HAC
CONECT      CBD    4 CBB  CAW  OAQ  HBD
CONECT      OAQ    2 CBD  CAV
CONECT      CAV    4 CAZ  OAQ  CAI  HAV
CONECT      CAI    3 CAV  CAH  HAI
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAU    4 CAY  CAH  OAP  HAU
CONECT      OAP    2 CAU  CAX
CONECT      CAX    4 CAT  OAP  CAK  HAX
CONECT      CAK    4 CAX  OAA HAK1 HAK2
CONECT      OAA    2 CAK  HAA
CONECT      HAA    1 OAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAX    1 CAX
CONECT      HAU    1 CAU
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAV    1 CAV
CONECT      HBD    1 CBD
CONECT      HAW    1 CAW
CONECT      HAC    1 OAC
CONECT      HBC    1 CBC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAT    1 CAT
CONECT      HAB    1 OAB
END   
HET    ENE             60
HETNAM     ENE (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10
HETNAM   2 ENE ,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4
HETNAM   3 ENE ,9,20-TRIENITOL
FORMUL      ENE    C22 H30 O8

RESIDUE   ENF    130
CONECT      C      4 N    C1   H    HA
CONECT      N      3 C    C27  HN
CONECT      O      1 C9
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C9   C10  HN1
CONECT      O1     2 C11  HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C12  C13  HN2
CONECT      O2     1 C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C17  HN3 HN3A
CONECT      O3     1 C18
CONECT      C4     4 C3   C5   H4A  H4B
CONECT      N4     3 C18  C19  HN4
CONECT      C5     4 C4   C6   H5A  H5B
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 O    N1   C8
CONECT      C10    4 N1   C11  C12  H10
CONECT      C11    4 O1   C10  H11 H11A
CONECT      C12    3 N2   O2   C10
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 N3   C16  H17 H17A
CONECT      C18    3 O3   N4   C13
CONECT      C19    4 N4   C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  C26  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C21  C25  H26 H26A
CONECT      C27    3 N    O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37 H36A H36B
CONECT      C37    4 C36  C38 H37A H37B
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H4B    1 C4
CONECT      H5B    1 C5
END   
HET    ENF            130
HETNAM     ENF N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-s
HETNAM   2 ENF eryl-N-(2-cyclohexylethyl)-L-lysinamide
FORMUL      ENF    C41 H79 N5 O5

RESIDUE   ENG     23
CONECT      C10    3 C09  C11  H1
CONECT      C15    3 C09  C14 BR16
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H3
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C15  C07
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C14  O13
CONECT      C14    3 C15  C12  H6
CONECT      O01    2 C02  H7
CONECT      O03    1 C02
CONECT      O05    2 C04  H8
CONECT      O08    1 C07
CONECT      O13    2 C12  H9
CONECT     BR16    1 C15
CONECT      H1     1 C10
CONECT      H3     1 C06
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 O01
CONECT      H8     1 O05
CONECT      H9     1 O13
END   
HET    ENG             23
HETNAM     ENG (2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-e
HETNAM   2 ENG noic acid
FORMUL      ENG    C10 H7 Br1 O5

RESIDUE   ENH     24
CONECT      CL1    1 C11
CONECT      CL2    1 C12
CONECT      CL3    1 C5
CONECT      CL     1 C10
CONECT      CL8    1 C8
CONECT      CL9    1 C8
CONECT      C11    3 CL1  C12  C10
CONECT      C12    3 CL2  C11  C5
CONECT      C5     4 CL3  C12  C    C8
CONECT      C      4 C5   C9   C7   H1
CONECT      C9     4 C    C10  C6   H91
CONECT      C10    4 CL   C11  C9   C8
CONECT      C8     4 CL8  CL9  C5   C10
CONECT      N      3 C6   C7   CN
CONECT      C6     3 C9   N    O
CONECT      O      1 C6
CONECT      C7     3 C    N    O1
CONECT      O1     1 C7
CONECT      CN     4 N    H11  H12  H13
CONECT      H1     1 C
CONECT      H91    1 C9
CONECT      H11    1 CN
CONECT      H12    1 CN
CONECT      H13    1 CN
END   
HET    ENH             24
HETNAM     ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1.
HETNAM   2 ENH 0(2,6)]DEC-8-ENE-3,5-DIONE
FORMUL      ENH    C10 H5 Cl6 N1 O2

RESIDUE   ENJ     44
CONECT      O2     1 C1
CONECT      O1     1 S
CONECT      C7     3 C3   S7   H1
CONECT      C6     3 N1   C5   H2
CONECT      C4     4 C3   C5   S    H3
CONECT      C3     3 C7   C4   C2
CONECT      N1     3 C6   C2   C1R
CONECT      C5     3 C6   C4   C1
CONECT      C2     3 C3   N1   H4
CONECT      C1     3 O2   C5   S2
CONECT      O      1 S
CONECT      C1R    4 N1   C2R  O4R  H5
CONECT      C2R    4 C1R  C3R  O2R  H6
CONECT      C3R    4 C2R  C4R  O3R  H7
CONECT      C4R    4 C3R  C5R  O4R  H8
CONECT      C5R    4 C4R  O5R  H9   H10
CONECT      O1P    2 P    H11
CONECT      O21    2 S    H16
CONECT      O2P    2 P    H12
CONECT      O2R    2 C2R  H13
CONECT      O3P    1 P
CONECT      O3R    2 C3R  H14
CONECT      O4R    2 C1R  C4R
CONECT      O5R    2 C5R  P
CONECT      P      4 O1P  O2P  O3P  O5R
CONECT      S      4 O1   C4   O    O21
CONECT      S2     2 C1   H15
CONECT      S7     1 C7
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C2
CONECT      H5     1 C1R
CONECT      H6     1 C2R
CONECT      H7     1 C3R
CONECT      H8     1 C4R
CONECT      H9     1 C5R
CONECT      H10    1 C5R
xxCONECT      H11    1 O1P
xxCONECT      H12    1 O2P
CONECT      H13    1 O2R
CONECT      H14    1 O3R
CONECT      H15    1 S2
CONECT      H16    1 O21
END   
HET    ENJ             44
HETNAM     ENJ (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofurano
HETNAM   2 ENJ syl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
FORMUL      ENJ    C12 H16 N1 O11 P1 S3

RESIDUE   ENK     22
CONECT      N1     2 C2   C3
CONECT      N3     3 C1   H9   H10
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C1     4 N3   C2   H1   H2
CONECT      C2     3 N1   C1   O1
CONECT      C3     3 N1   C4   N2
CONECT      C9     3 C4   C8   H7
CONECT      N2     2 C3   O1
CONECT      O1     2 C2   N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H7     1 C9
END   
HET    ENK             22
HETNAM     ENK (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
FORMUL      ENK    C9 H9 N3 O1

RESIDUE   ENL     23
CONECT      O2     1 C8
CONECT      C8     3 O2   O5   C4
CONECT      O5     2 C8   HO5
CONECT      C4     4 C8   C6   C3   H4
CONECT      C6     4 C4   C5   O1   H6
CONECT      C5     4 C6   C1   H5   H5A
CONECT      O1     2 C6   C2
CONECT      C3     4 C4   C7   C2   H3
CONECT      C7     3 C3   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HO3
CONECT      C2     4 O1   C3   C1   H2
CONECT      C1     4 C5   C2   H1   H1A
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
END   
HET    ENL             23
HETSYN     ENL Endothall
HETNAM     ENL (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxyl
HETNAM   2 ENL ic acid
FORMUL      ENL    C8 H10 O5

RESIDUE   ENM     68
CONECT      C23    3 C24  C22  H23
CONECT      C24    3 C23  F2   C25
CONECT      F2     1 C24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  F1   C27
CONECT      F1     1 C26
CONECT      C27    3 C26  C22  H27
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  O03 H211 H212
CONECT      O03    2 C21  C20
CONECT      C20    4 O03  C19 H201 H202
CONECT      C19    4 C20  C12 H191 H192
CONECT      C12    4 C19  C13  C11  C17
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C10 H141 H142
CONECT      C10    4 C14  C05  C09  H10
CONECT      C05    4 C10  C18  C06  C04
CONECT      C18    4 C05 H181 H182 H183
CONECT      C06    4 C05  C01 H061 H062
CONECT      C01    4 C06  C02 H011 H012
CONECT      C02    3 C01  O02  C03
CONECT      O02    1 C02
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C05  C03  C07  H04
CONECT      C07    4 C04  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C10  C08  C11  H09
CONECT      C11    4 C12  C09  C15  H11
CONECT      C15    4 C11  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16  O01  H17
CONECT      O01    2 C17 HO01
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H04    1 C04
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO01    1 O01
END   
HET    ENM             68
HETNAM     ENM (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)O
HETNAM   2 ENM XY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPEN
HETNAM   3 ENM TA[A]PHENANTHREN-3-ONE
FORMUL      ENM    C27 H36 F2 O3

RESIDUE   ENN     33
CONECT      C5     3 C4   C6   H1
CONECT      C4     3 C5   C13  C3
CONECT      C6     3 C5   C1   S7
CONECT      C2     3 C3   C1   H2
CONECT      O14    1 C13
CONECT      C13    3 C4   O14  N15
CONECT      N15    3 C13  C16  H3
CONECT      C16    4 N15  C17  H4   H5
CONECT      C17    4 C16  C18  H6   H7
CONECT      C18    4 C17  C19  H8   H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      C3     3 C4   C2   CL1
CONECT      CL1    1 C3
CONECT      C1     3 C6   C2   CL2
CONECT      CL2    1 C1
CONECT      S7     4 C6   O9   O10  N8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      N8     3 S7   H13  H14
CONECT      H1     1 C5
CONECT      H2     1 C2
CONECT      H3     1 N15
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 N8
CONECT      H14    1 N8
END   
HET    ENN             33
HETNAM     ENN ~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
FORMUL      ENN    C11 H14 Cl2 N2 O3 S1

RESIDUE   ENO     21
CONECT      O4     1 C2
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      O3     2 C7   HO3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 O4   C3   C1
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O1
END   
HET    ENO             21
HETSYN     ENO HPP
HETNAM     ENO 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
FORMUL      ENO    C9 H8 O4

RESIDUE   ENP     66
CONECT      P1     4 O1   O2   O5'  O3
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   C1
CONECT      N1     3 C6   C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O5   O9'
CONECT      O4     2 P2   HO4
CONECT      O5     1 P2
CONECT      O9'    2 P2   C0'
CONECT      C0'    4 O9'  C9' H0'1 H0'2
CONECT      C9'    4 C0'  O8'  C8'  H9'
CONECT      O8'    2 C9'  C6'
CONECT      C8'    4 C9'  O7'  C7'  H8'
CONECT      O7'    2 C8' HO'7
CONECT      C7'    4 C8'  O6'  C6'  H7'
CONECT      O6'    2 C7' HO'6
CONECT      C6'    4 O8'  C7'  O6   H6'
CONECT      P3     4 O2'  O7   O8   O9
CONECT      O7     2 P3   HO7
CONECT      O8     2 P3   HO8
CONECT      O9     1 P3
CONECT      C1     3 N6   C9   H1
CONECT      C9     3 N1   C1   H9
CONECT      O6     2 C6'  HO6
xxCONECT      HO1    1 O1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
xxCONECT      HO4    1 O4
CONECT     H0'1    1 C0'
CONECT     H0'2    1 C0'
CONECT      H9'    1 C9'
CONECT      H8'    1 C8'
CONECT     HO'7    1 O7'
CONECT      H7'    1 C7'
CONECT     HO'6    1 O6'
CONECT      H6'    1 C6'
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      HO6    1 O6
END   
HET    ENP             66
HETNAM     ENP ETHENO-NADP
FORMUL      ENP    C17 H24 N5 O17 P3

RESIDUE   ENQ     60
CONECT      N1     3 C2   C6   C10
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O5'
CONECT      C2     3 N1   N3   H2
CONECT      O2     2 P1   P2
CONECT      P2     4 O2   O4   O5   O6
CONECT      N3     2 C2   C8
CONECT      O3     1 P1
CONECT      C4     3 N7   N9   H4
CONECT      O4     2 P2   C6'
CONECT      C5     3 C6   N7   C8
CONECT      O5     1 P2
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C9   HN6
CONECT      O6     1 P2
CONECT      N7     2 C4   C5
CONECT      O7     2 C9'  HO7
CONECT      C8     3 N3   C5   N9
CONECT      C9     3 N6   C10  H9
CONECT      N9     3 C4   C8   C1'
CONECT      C0'    4 C8'  O8'  C9'  H0'
CONECT      C1'    4 N9   C2'  O2'  H1'
CONECT      C10    3 N1   C9   H10
CONECT      C2'    4 C1'  C3'  O4'  H2'
CONECT      O2'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O2'  C3'  C5'  H4'
CONECT      O4'    2 C2' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      C6'    4 O4   C7'  H6' H6'A
CONECT      O6'    2 C7'  C9'
CONECT      C7'    4 C6'  O6'  C8'  H7'
CONECT      O7'    2 C8' HO7'
CONECT      C8'    4 C0'  C7'  O7'  H8'
CONECT      O8'    2 C0' HO8'
CONECT      C9'    4 O7   C0'  O6'  H9'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H0'    1 C0'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     HO7'    1 O7'
CONECT      H8'    1 C8'
CONECT     HO8'    1 O8'
CONECT      H9'    1 C9'
CONECT      HO7    1 O7
END   
HET    ENQ             60
HETNAM     ENQ [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin
HETNAM   2 ENQ -6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] 
HETNAM   3 ENQ [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]m
HETNAM   4 ENQ ethyl phosphate
FORMUL      ENQ    C17 H22 N5 O14 P2 1-

RESIDUE   ENR     64
CONECT      C10    4 C11  N09 H102 H101
CONECT      C13    3 C12  C14 H131
CONECT      C17    4 C16 H171 H173 H172
CONECT      C20    3 C21  C14 H201
CONECT      C21    3 C20  C11 H211
CONECT      C24    3 C04  C23 H241
CONECT      C26    3 C25  C27 H261
CONECT      C01    4 C02 H012 H011 H013
CONECT      C02    4 C01  N03 H022 H021
CONECT      C04    3 C24  C05  N03
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C23
CONECT      C08    3 C07  N09  O22
CONECT      C11    3 C10  C21  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C20  S15
CONECT      C16    4 C17  S15 H161 H162
CONECT      C23    3 C24  C07 H231
CONECT      C25    3 C26  C05  C34
CONECT      C27    3 C26  C32  O28
CONECT      C29    4 C30  C31  O28 H291
CONECT      C30    4 C29 H302 H303 H301
CONECT      C31    4 C29 H313 H311 H312
CONECT      C32    3 C27  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C25  C33  N03
CONECT      N03    3 C02  C04  C34
CONECT      N09    3 C10  C08 H091
CONECT      O18    1 S15
CONECT      O19    1 S15
CONECT      O22    1 C08
CONECT      O28    2 C27  C29
CONECT      S15    4 C14  C16  O18  O19
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H173    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H231    1 C23
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H091    1 N09
END   
HET    ENR             64
HETNAM     ENR 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2
HETNAM   2 ENR -yloxy-carbazole-3-carboxamide
FORMUL      ENR    C27 H30 N2 O4 S1

RESIDUE   ENS     65
CONECT      C1     2 C11  N26
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C7  CL36
CONECT      C6     3 C5   N27  H6
CONECT      C7     3 C3   C5   C8
CONECT      C8     3 C7   C9   N27
CONECT      C9     3 C4   C8   N30
CONECT      C10    3 C23  N28  O32
CONECT      C11    3 C1   C12  C13
CONECT      C12    3 C11  N30  N31
CONECT      C13    3 C11  O33  O35
CONECT      C14    3 C25  N29  O34
CONECT      C15    4 C16  C19  H15 H15A
CONECT      C16    4 C15  C20  H16 H16A
CONECT      C17    4 C18  C21  H17 H17A
CONECT      C18    4 C17  C22  H18 H18A
CONECT      C19    4 C15  C23  H19 H19A
CONECT      C20    4 C16  N28  H20 H20A
CONECT      C21    4 C17  N29  H21 H21A
CONECT      C22    4 C18  N29  H22 H22A
CONECT      C23    4 C10  C19  N31  H23
CONECT      C24    4 O35  H24 H24A H24B
CONECT      C25    4 C14  N28  H25 H25A
CONECT      N26    1 C1
CONECT      N27    3 C6   C8  HN27
CONECT      N28    3 C10  C20  C25
CONECT      N29    3 C14  C21  C22
CONECT      N30    3 C9   C12  H29
CONECT      N31    3 C12  C23 HN31
CONECT      O32    1 C10
CONECT      O33    1 C13
CONECT      O34    1 C14
CONECT      O35    2 C13  C24
CONECT     CL36    1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN27    1 N27
CONECT     HN31    1 N31
CONECT      H29    1 N30
END   
HET    ENS             65
HETSYN     ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3
HETSYN   2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-
HETSYN   3 ENS yl]amino}prop-2-e noate
HETNAM     ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3
HETNAM   2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-
HETNAM   3 ENS yl]amino}acrylate
FORMUL      ENS    C25 H29 Cl1 N6 O4

RESIDUE   ENT     49
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N1
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C8   C3
CONECT      C8     4 C6   N2   H81  H82
CONECT      N2     3 C8   C9   C11
CONECT      C9     4 N2   C10  C7   H9
CONECT      C10    3 C9   O3   N3
CONECT      O3     1 C10
CONECT      N3     3 C10  C16  HN3
CONECT      C16    4 N3  H161 H162 H163
CONECT      C7     4 C9   C3   H71  H72
CONECT      C3     3 C1   C6   C7
CONECT      C11    3 N2   O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   C15  C14  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    ENT             49
HETNAM     ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 ENT NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      ENT    C16 H23 N3 O6 S1

RESIDUE   ENU     71
CONECT      C10    4 C11  N09 H102 H101
CONECT      C13    3 C12  C14 H131
CONECT      C17    4 C18  S15 H171 H172
CONECT      C20    3 C21  C14 H201
CONECT      C21    3 C20  C11 H211
CONECT      C24    3 C04  C23 H241
CONECT      C26    3 C25  C27 H261
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    4 C01  N03 H021 H022
CONECT      C04    3 C24  C05  N03
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C23
CONECT      C08    3 C07  N09  O22
CONECT      C11    3 C10  C21  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C20  S15
CONECT      C18    4 C17 H183 H181 H182
CONECT      C23    3 C24  C07 H231
CONECT      C25    3 C26  C05  C37
CONECT      C27    3 C26  C35  O28
CONECT      C29    4 C30  C34  O28 H291
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C32 H312 H311
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 C27  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C25  C36  N03
CONECT      N03    3 C02  C04  C37
CONECT      N09    3 C10  C08 H091
CONECT      O16    1 S15
CONECT      O19    1 S15
CONECT      O22    1 C08
CONECT      O28    2 C27  C29
CONECT      S15    4 C17  C14  O16  O19
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H061    1 C06
CONECT     H121    1 C12
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H091    1 N09
END   
HET    ENU             71
HETNAM     ENU 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)me
HETNAM   2 ENU thyl]carbazole-3-carboxamide
FORMUL      ENU    C30 H34 N2 O4 S1

RESIDUE   ENV     47
CONECT      C2     3 C3   C4   O5
CONECT      C3     4 C2   F4   H3   H3A
CONECT      C4     4 C2   C6   H4   H4A
CONECT      F4     1 C3
CONECT      O5     1 C2
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O11
CONECT      C10    4 C9   C8   H10 H10A
CONECT      O11    1 C9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      C8     4 C10  N2   H12  H13
CONECT      H10    1 C10
CONECT      N2     3 C8   C91  H14
CONECT      C91    3 N2  C101  O3
CONECT     C101    4 C91  C11  O4   H15
CONECT      C11    4C101  C12  C13  C14
CONECT      O3     1 C91
CONECT      O4     2C101  H16
CONECT      C12    4 C11  O51  H17  H18
CONECT      C13    4 C11  H19  H20  H21
CONECT      C14    4 C11  H22  H23  H24
CONECT      O51    2 C12  H25
CONECT      H4A    1 C4
CONECT      H7A    1 C7
CONECT     H10A    1 C10
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N2
CONECT      H15    1C101
CONECT      H16    1 O4
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 O51
END   
HET    ENV             47
HETSYN     ENV Fluoroacetyl carba(dethia)-pantetheine
HETNAM     ENV (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,
HETNAM   2 ENV 4-dihydroxy-3,3-dimethylbutanamide
FORMUL      ENV    C14 H25 F1 N2 O5

RESIDUE   ENW     45
CONECT      C2     3 C3   O4   O5
CONECT      C3     4 C2   F4   H3   H3A
CONECT      F4     1 C3
CONECT      O4     2 C2   C6
CONECT      O5     1 C2
CONECT      C6     4 O4   C7   H6   H6A
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O11
CONECT      C10    4 C9   C71  H10 H10A
CONECT      O11    1 C9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      C71    4 C10  N2   H11  H12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      N2     3 C71  C8  H101
CONECT      C8     3 N2   C91  O41
CONECT     H101    1 N2
CONECT      C91    4 C8   O51 C101  H13
CONECT      O41    1 C8
CONECT      O51    2 C91  H14
CONECT     C101    4 C91  C11  C12  C13
CONECT      C11    4C101  O6   H15  H16
CONECT      C12    4C101  H17  H18  H19
CONECT      C13    4C101  H20  H21  H22
CONECT      O6     2 C11  H23
CONECT      H11    1 C71
CONECT      H12    1 C71
CONECT      H13    1 C91
CONECT      H14    1 O51
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 O6
END   
HET    ENW             45
HETSYN     ENW Fluoroacetyl oxa(dethia)-pantetheine
HETNAM     ENW 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-al
HETNAM   2 ENW anyl}amino)ethyl fluoroacetate
FORMUL      ENW    C13 H23 F1 N2 O6

RESIDUE   ENX     92
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   O29  H5
CONECT      C6     4 C5   C7  CL30  H6
CONECT      C7     4 C6   C8   O31  H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O45
CONECT      C10    4 C9   C11  O32  H10
CONECT      C11    4 C10  C12  O33  H11
CONECT      C12    4 C11  C13  C34  H12
CONECT      C13    3 C12  C14 CL35
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  O37
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  C38  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C40  H27
CONECT      C28    3 C27  O46  O47
CONECT      O29    2 C5   C42
CONECT     CL30    1 C6
CONECT      O31    2 C7   H31
CONECT      O32    2 C10  H32
CONECT      O33    2 C11  H33
CONECT      C34    4 C12 H341 H342 H343
CONECT     CL35    1 C13
CONECT      C36    4 C18 H361 H362 H363
CONECT      O37    1 C23
CONECT      C38    4 C25  C39  O41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C27  C39 H401 H402
CONECT      O41    2 C38  H41
CONECT      C42    3 O29  N43  O44
CONECT      N43    3 C42 H431 H432
CONECT      O44    1 C42
CONECT      O45    1 C9
CONECT      O46    1 C28
CONECT      O47    2 C28  H47
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 O41
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H47    1 O47
END   
HET    ENX             92
HETNAM     ENX ENACYLOXIN IIA
FORMUL      ENX    C33 H45 Cl2 N1 O11

RESIDUE   ENY     32
CONECT      C10    3 C09  C11  C19
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  O16  O17
CONECT      C20    3 C03  C07  H2
CONECT      C01    4 O02  H3   H4   H5
CONECT      C03    3 C20  C04  O02
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  C19
CONECT      C07    3 C20  C06  C08
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      C11    3 C10  C12  O18
CONECT      C12    3 C13  C11  H10
CONECT      C19    3 C10  C06  H12
CONECT      O02    2 C01  C03
CONECT      O14    2 C13  H13
CONECT      O16    2 C15  H14
CONECT      O17    1 C15
CONECT      O18    1 C11
CONECT      H2     1 C20
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C12
CONECT      H12    1 C19
CONECT      H13    1 O14
CONECT      H14    1 O16
END   
HET    ENY             32
HETNAM     ENY (2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-
HETNAM   2 ENY enoic acid
FORMUL      ENY    C15 H12 O5

RESIDUE   ENZ     34
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAC    3 CAD  NAE  NAI
CONECT      CAD    3 CAC  CAF  H4
CONECT      CAF    3 CAD  CAH  H5
CONECT      CAG    3 CAH  NAE  H6
CONECT      CAH    3 CAF  CAG  H7
CONECT      CAK    3 CAM  NAI  OAB
CONECT      CAL    4 CAA  CAM  NAJ  H8
CONECT      CAM    4 CAK  CAL  CAN  H9
CONECT      CAN    3 CAM  CAO  CAP
CONECT      CAO    3 CAN  CAQ  H10
CONECT      CAP    3 CAN  CAR  H11
CONECT      CAQ    3 CAO  CAS  H12
CONECT      CAR    3 CAP  CAS  H13
CONECT      CAS    3 CAQ  CAR  H14
CONECT      NAE    2 CAC  CAG
CONECT      NAI    3 CAC  CAK  NAJ
CONECT      NAJ    3 CAL  NAI  H15
CONECT      OAB    1 CAK
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAO
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAR
CONECT      H14    1 CAS
CONECT      H15    1 NAJ
END   
HET    ENZ             34
HETNAM     ENZ (4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-
HETNAM   2 ENZ one
FORMUL      ENZ    C15 H15 N3 O1

RESIDUE   EO0     54
CONECT      C10    3 C07  C11 H101
CONECT      C13    3 C08  C12 H131
CONECT      C15    4 C14 H152 H151 H153
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C10  C04  C08
CONECT      C08    3 C13  C07  N09
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11 H121
CONECT      C14    4 C15  N09 H141 H142
CONECT      C16    3 C11  N18  O17
CONECT      C19    4 C20  N18 H192 H191
CONECT      C23    3 C22  C24  S26
CONECT      C25    3 C20  C24 H251
CONECT      C27    4 C30  S26 H272 H271
CONECT      C30    4 C27 H303 H301 H302
CONECT      N09    3 C05  C08  C14
CONECT      N18    3 C16  C19 H181
CONECT      O17    1 C16
CONECT      O28    1 S26
CONECT      O29    1 S26
CONECT      S26    4 C23  C27  O28  O29
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H061    1 C06
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H181    1 N18
END   
HET    EO0             54
HETNAM     EO0 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3
HETNAM   2 EO0 -carboxamide
FORMUL      EO0    C24 H24 N2 O3 S1

RESIDUE   EO1     57
CONECT      C1     3 C2   O1   C
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C2   C4   C22
CONECT      C4     3 C3   C6   O
CONECT      C5     4 O    H1   H2   H3
CONECT      C6     3 C4   C7   H4
CONECT      C15    3 C12  C16  C14
CONECT      C17    3 C18  C16  H5
CONECT      C18    3 C17  C19  H6
CONECT      C22    3 C3   C8   H7
CONECT      C23    3 C2   C24  N6
CONECT      C24    4 C23  H8   H9   H10
CONECT      N6     2 C23  O1
CONECT      O1     2 C1   N6
CONECT      C      4 C1   H11  H12  H13
CONECT      C8     3 C22  N    C7
CONECT      N      3 C8   C9   H14
CONECT      C9     3 N    N5   C10
CONECT      N5     2 C9   C20
CONECT      C20    3 N5   C21  N4
CONECT      C21    4 C20  H15  H16  H17
CONECT      N4     2 C20  C11
CONECT      C11    3 N4   C10  N1
CONECT      C10    3 C9   C11  C7
CONECT      C7     3 C6   C8   C10
CONECT      O      2 C4   C5
CONECT      N1     3 C11  C12  H18
CONECT      C12    3 C15  N1   N2
CONECT      C16    3 C15  C17  H19
CONECT      C19    3 C18  C14  H20
CONECT      C14    3 C15  C19  N3
CONECT      N3     3 C14  N2   C13
CONECT      N2     2 C12  N3
CONECT      C13    4 N3   H21  H22  H23
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 N
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 N1
CONECT      H19    1 C16
CONECT      H20    1 C19
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
END   
HET    EO1             57
HETNAM     EO1 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(
HETNAM   2 EO1 1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-ami
HETNAM   3 EO1 ne
FORMUL      EO1    C25 H23 N7 O2

RESIDUE   EO2     20
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      N      3 CA   H2   H3
CONECT      CA     4 C    N    CB   H5
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD   CE
CONECT      CD     4 CG   H8   H9   H10
CONECT      CE     3 CG   H11  H12
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    EO2             20
HETNAM     EO2 4,5-Dehydro-L-leucine
FORMUL      EO2    C6 H11 N1 O2

RESIDUE   EO3     68
CONECT      C10    4 C09  C11 H101 H102
CONECT      C13    4 C12  C14 H132 H131
CONECT      C15    4 C14  C16 H152 H151
CONECT      C17    4 C16  C18 H172 H171
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    3 C21  O23  O1
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H082 H081
CONECT      C09    4 C10  C08 H092 H091
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C13  C11 H121 H122
CONECT      C14    4 C13  C15 H142 H141
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C20  C18 H191 H192
CONECT      O23    1 C22
CONECT      O1     2 C22  H1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H1     1 O1
END   
HET    EO3             68
HETSYN     EO3 Behenic acid
HETNAM     EO3 docosanoic acid
FORMUL      EO3    C22 H44 O2

RESIDUE   EO4     58
CONECT      C2     3 C3   C1   C22
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C6   O
CONECT      C5     4 O    H1   H2   H3
CONECT      N1     3 C11  C12  H4
CONECT      C1     3 C2   O1   C
CONECT      C6     3 C4   C7   H5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C21  N
CONECT      O1     2 C1   N6
CONECT      N2     2 N3   C14
CONECT      C9     3 N    N5   C10
CONECT      N3     3 N2   C12  C18
CONECT      C23    4 C22  H6   H7   H8
CONECT      C22    3 C2   C23  N6
CONECT      N6     2 O1   C22
CONECT      C      4 C1   H9   H10  H11
CONECT      C21    3 C3   C8   H12
CONECT      N      3 C8   C9   H13
CONECT      N5     2 C9   C19
CONECT      C19    3 N5   C20  N4
CONECT      C20    4 C19  H14  H15  H16
CONECT      N4     2 C19  C11
CONECT      C11    3 N1   N4   C10
CONECT      C10    3 C7   C9   C11
CONECT      O      2 C4   C5
CONECT      C12    3 N1   N3   C13
CONECT      C18    4 N3   H17  H18  H19
CONECT      C14    3 N2   C13  C15
CONECT      C13    3 C12  C14  H20
CONECT      C15    4 C14  C17  C16  H21
CONECT      C17    4 C15  C16  H22  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C21
CONECT      H13    1 N
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C16
CONECT      H25    1 C16
END   
HET    EO4             58
HETNAM     EO4 N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimet
HETNAM   2 EO4 hyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5
HETNAM   3 EO4 -b]indol-4-amine
FORMUL      EO4    C24 H25 N7 O2

RESIDUE   EO5     67
CONECT      C1     4 S2   H1   H2   H3
CONECT      C6     3 C7   C12  N5
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   C13
CONECT      C12    3 C6   C10  H5
CONECT      C16    3 N15  N17  C42
CONECT      C18    3 N17  N19  H6
CONECT      C24    4 C22  H7   H8   H9
CONECT      C30    3 C31  C32  C29
CONECT      C31    4 C30  H10  H11  H12
CONECT      C32    3 C30  C33  N27
CONECT      C33    3 C32  O34  N35
CONECT      C36    3 C37  N35  C41
CONECT      C37    3 C36  C38  H13
CONECT      C38    3 C37  C39  H14
CONECT      C39    3 C38  C40  H15
CONECT      C40    3 C39  C41  H16
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 C6   S2   H17
CONECT      C9     3 C8   C10  H18
CONECT      C10    3 C12  C9   O11
CONECT      O11    2 C10  H19
CONECT      C13    3 C8   C14  C42
CONECT      C14    3 C13  N15  H20
CONECT      N15    3 C16  C14  H21
CONECT      N17    2 C16  C18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  C42
CONECT      N21    3 C20  C22  H22
CONECT      C22    4 C24  N21  C25  H23
CONECT      C25    3 C22  N26  N35
CONECT      N26    2 C25  N27
CONECT      N27    3 C32  N26  C28
CONECT      C28    3 N27  C29  H24
CONECT      C29    3 C30  C28  H25
CONECT      O34    1 C33
CONECT      N35    3 C33  C36  C25
CONECT      C41    3 C36  C40  H26
CONECT      C42    3 C16  C13  C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C18
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C37
CONECT      H14    1 C38
CONECT      H15    1 C39
CONECT      H16    1 C40
CONECT      H17    1 N5
CONECT      H18    1 C9
CONECT      H19    1 O11
CONECT      H20    1 C14
CONECT      H21    1 N15
CONECT      H22    1 N21
CONECT      H23    1 C22
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C41
END   
HET    EO5             67
HETSYN     EO5 LASW1976
HETNAM     EO5 ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phen
HETNAM   2 EO5 yl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}
HETNAM   3 EO5 -pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]metha
HETNAM   4 EO5 nesulfonamide
FORMUL      EO5    C28 H26 N8 O4 S1

RESIDUE   EO6     74
CONECT      C02    2 N01  N03
CONECT      C04    4 C05  N03  H1   H2
CONECT      C05    4 C04  C06  H3   H4
CONECT      C06    4 C05  C07  C31  C32
CONECT      C07    4 C06  C08  H5   H6
CONECT      C12    4 C13  C17  N11  H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C16  C15  H10
CONECT      C16    4 C14  H11  H12  H13
CONECT      C17    3 C12  N18  O29
CONECT      C19    4 C20  C27  N18  H14
CONECT      C20    4 C19  C21  H15  H16
CONECT      C21    4 C20  C22  C25  H17
CONECT      C22    3 C21  O26  N23
CONECT      O26    1 C22
CONECT      SG     4 C27  O1   O3   O2
CONECT      C10    3 O09  N11  O30
CONECT      O09    2 C10  C08
CONECT      C24    4 C25  N23  H18  H36
CONECT      C08    4 C07  O09  C31  H19
CONECT      C15    4 C14  H20  H21  H22
CONECT      C25    4 C21  C24  H23  H37
CONECT      C27    4 C19  SG   O28  H24
CONECT      C31    4 C06  C08  H25  H26
CONECT      C32    4 C06  C33  H27  H28
CONECT      C33    4 C32  N03  H29  H30
CONECT      N01    1 C02
CONECT      N03    3 C02  C04  C33
CONECT      N11    3 C12  C10  H31
CONECT      N18    3 C17  C19  H32
CONECT      N23    3 C22  C24  H33
CONECT      O28    2 C27  H34
CONECT      O29    1 C17
CONECT      O30    1 C10
CONECT      O1     2 SG   H35
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C24
CONECT      H19    1 C08
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 N11
CONECT      H32    1 N18
CONECT      H33    1 N23
CONECT      H34    1 O28
CONECT      H35    1 O1
CONECT      O3     1 SG
CONECT      O2     1 SG
CONECT      H36    1 C24
CONECT      H37    1 C25
END   
HET    EO6             74
HETNAM     EO6 (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]
HETNAM   2 EO6 carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrol
HETNAM   3 EO6 idin-3-yl]propane-1-sulfonic acid
FORMUL      EO6    C23 H37 N5 O8 S1

RESIDUE   EO7     37
CONECT      C19    3 N20  N18  H1
CONECT      C22    3 C21  C23  N20
CONECT      C21    3 C22  N28  N18
CONECT      C23    3 C22  N25  N24
CONECT      C26    3 N28  N25  CL
CONECT      C4     4 C2   C7   O6   H2
CONECT      C2     4 C4   C16  O1   H3
CONECT      C7     4 C4   C9   O15  H4
CONECT      C16    4 C2   N18  O15  H5
CONECT      C9     4 C7   O10  H6   H7
CONECT      N20    2 C19  C22
CONECT      N28    2 C21  C26
CONECT      N25    2 C23  C26
CONECT      N18    3 C19  C21  C16
CONECT      N24    3 C23  H8   H9
CONECT      N13    3 S11  H10  H11
CONECT      O12    1 S11
CONECT      O14    1 S11
CONECT      O15    2 C7   C16
CONECT      O6     2 C4   H12
CONECT      O1     2 C2   H13
CONECT      O10    2 C9   S11
CONECT      S11    4 N13  O12  O14  O10
CONECT      CL     1 C26
CONECT      H1     1 C19
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C16
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 N24
CONECT      H9     1 N24
CONECT      H10    1 N13
CONECT      H11    1 N13
CONECT      H12    1 O6
CONECT      H13    1 O1
END   
HET    EO7             37
HETNAM     EO7 2-chloro-5'-O-sulfamoyladenosine
FORMUL      EO7    C10 H13 Cl1 N6 O6 S1

RESIDUE   EO8     32
CONECT      C10    3 C09  C11 H101
CONECT      C13    3 C08  C12  C14
CONECT      C21    3 C03  O22  O23
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C21  C02  C04
CONECT      C04    3 C03  C05  N18
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  C08  O17
CONECT      C08    3 C13  C07  C09
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H1
CONECT      O17    1 C07
CONECT      N18    3 C04  O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT      O22    1 C21
CONECT      O23    2 C21  H2
CONECT     H101    1 C10
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT      H1     1 O16
CONECT      H2     1 O23
END   
HET    EO8             32
HETNAM     EO8 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
FORMUL      EO8    C15 H9 N1 O7

RESIDUE   EO9     28
CONECT      F15    1 C14
CONECT      C14    3 F15  C13  C7
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C11  F9   C7
CONECT      F9     1 C8
CONECT      C7     3 C14  C8   C5
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C16  B    H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      B      4 C3   O1   O2   OXO
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      OXO    2 B    HXO
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXO    1 OXO
END   
HET    EO9             28
HETNAM     EO9 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy
HETNAM   2 EO9 droxy-boron
FORMUL      EO9    C9 H11 B1 F2 N1 O4 1-

RESIDUE   EOA     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   O1   H9
CONECT      O1     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
END   
HET    EOA             22
HETNAM     EOA N-PHENETHYL-FORMAMIDE
FORMUL      EOA    C9 H11 N1 O1

RESIDUE   EOB     36
CONECT      OAF    2 PAU  HAF
CONECT      PAU    4 OAF  OAE  OAC  CAM
CONECT      OAE    2 PAU  HAE
CONECT      OAC    1 PAU
CONECT      CAM    4 PAU  CAQ HAM1 HAM2
CONECT      CAQ    3 CAM  OAA  NAO
CONECT      OAA    1 CAQ
CONECT      NAO    3 CAQ  CAS  HAO
CONECT      CAS    3 NAO  CAL  CAJ
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAJ    3 CAS  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAL  CAK  NAP
CONECT      NAP    3 CAT  CAR  HAP
CONECT      CAR    3 NAP  OAB  CAN
CONECT      OAB    1 CAR
CONECT      CAN    4 CAR  PAV HAN1 HAN2
CONECT      PAV    4 CAN  OAH  OAG  OAD
CONECT      OAH    2 PAV  HAH
CONECT      OAG    2 PAV  HAG
CONECT      OAD    1 PAV
xxCONECT      HAF    1 OAF
xxCONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAP    1 NAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
xxCONECT      HAH    1 OAH
xxCONECT      HAG    1 OAG
END   
HET    EOB             36
HETSYN     EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DI
HETSYN   2 EOB YL)DIPHOSPHONIC ACID
HETNAM     EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOS
HETNAM   2 EOB PHONIC ACID)
FORMUL      EOB    C10 H14 N2 O8 P2

RESIDUE   EOC     61
CONECT      C12    3 O21  C13  N11
CONECT      O21    1 C12
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H5
CONECT      C19    3 C20  C18  H22
CONECT      C18    3 C19  C17  H21
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C15  C17  H20
CONECT      N11    3 C12  C10  H32
CONECT      C10    4 N11  C09  C22  H1
CONECT      C09    3 C10  O26  N08
CONECT      O26    1 C09
CONECT      C22    4 C10  C23  H6   H7
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  H10  H8   H9
CONECT      C25    4 C23  H24  H25  H26
CONECT      C28    4 C27  C29  H11  H12
CONECT      C05    4 C04  C06  N08  H16
CONECT      C27    4 C28  C03  H27  H28
CONECT      C02    3 C03  N30  O01
CONECT      C04    4 C05  C03  H14  H15
CONECT      C06    3 C05  O07  H17
CONECT      C03    4 C27  C02  C04  H13
CONECT      C29    4 C28  N30  H29  H30
CONECT      N08    3 C09  C05  H31
CONECT      N30    3 C02  C29  H33
CONECT      O07    1 C06
CONECT      O01    1 C02
CONECT      H2     1 C13
CONECT      H18    1 C14
CONECT      H5     1 C20
CONECT      H22    1 C19
CONECT      H21    1 C18
CONECT      H4     1 C17
CONECT      H20    1 C16
CONECT      H32    1 N11
CONECT      H1     1 C10
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H23    1 C23
CONECT      H10    1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H16    1 C05
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H14    1 C04
CONECT      H15    1 C04
CONECT      H17    1 C06
CONECT      H13    1 C03
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N08
CONECT      H33    1 N30
END   
HET    EOC             61
HETNAM     EOC (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S
HETNAM   2 EOC })-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E}
HETNAM   3 EOC )-3-phenylprop-2-enoyl]amino]pentanamide
FORMUL      EOC    C23 H31 N3 O4

RESIDUE   EOD     55
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O3   C13  H12
CONECT      O3     2 C12  C13
CONECT      C13    4 C12  O3   C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    EOD             55
HETSYN     EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID; LEUKOTOXIN
HETSYN   2 EOD  B; (+-)-VERNOLIC ACID
HETNAM     EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID
FORMUL      EOD    C18 H34 O3

RESIDUE   EOE     20
CONECT      C02    3 C03  O01  O1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    4 C03  C05  N08  H4
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    4 C05  C07  H7   H8
CONECT      C07    4 C06  N08  H9   H10
CONECT      N08    3 C04  C07  H11
CONECT      O01    1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 N08
CONECT      O1     2 C02  H1
CONECT      H1     1 O1
END   
HET    EOE             20
HETNAM     EOE beta3-proline
FORMUL      EOE    C6 H11 N1 O2

RESIDUE   EOF     58
CONECT      C09    3 O18  C10  N08
CONECT      O18    1 C09
CONECT      C10    3 C09  C11  H1
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H24
CONECT      C17    3 C12  C16  H5
CONECT      N08    3 C09  C03  H29
CONECT      C03    4 N08  C02  C04  H11
CONECT      C02    3 C03  O01  N19
CONECT      O01    1 C02
CONECT      C04    4 C03  C05  H12  H13
CONECT      C05    4 C04  C06  C07  H14
CONECT      C06    4 C05  H15  H16  H17
CONECT      C07    4 C05  H18  H19  H20
CONECT      O29    1 C28
CONECT      C28    3 O29  N27  C24
CONECT      N27    3 C28  C26  H31
CONECT      C26    4 N27  C25  H10  H9
CONECT      C25    4 C26  C24  H27  H28
CONECT      C24    4 C28  C25  C23  H8
CONECT      C23    4 C24  C20  H25  H26
CONECT      C20    4 C23  N19  C21  H6
CONECT      N19    3 C02  C20  H30
CONECT      C21    3 C20  O22  H7
CONECT      O22    1 C21
CONECT      H1     1 C10
CONECT      H21    1 C11
CONECT      H3     1 C13
CONECT      H23    1 C14
CONECT      H4     1 C15
CONECT      H24    1 C16
CONECT      H5     1 C17
CONECT      H29    1 N08
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H31    1 N27
CONECT      H10    1 C26
CONECT      H9     1 C26
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H8     1 C24
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H6     1 C20
CONECT      H30    1 N19
CONECT      H7     1 C21
END   
HET    EOF             58
HETNAM     EOF (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S
HETNAM   2 EOF })-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E
HETNAM   3 EOF })-3-phenylprop-2-enoyl]amino]pentanamide
FORMUL      EOF    C22 H29 N3 O4

RESIDUE   EOG     39
CONECT      C4     3 C5   C3   N10
CONECT      C5     3 C4   C6   N13
CONECT      C6     3 C5   C1   H1
CONECT      C7     3 C1   N8   O9
CONECT      C17    3 C22  C18  C16
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C17  C21  CL3
CONECT      C24    4 N8   H4   H5   H6
CONECT      C19    3 C20  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C2     3 C3   C1   H9
CONECT      C3     3 C4   C2   H10
CONECT      C1     3 C6   C7   C2
CONECT      C16    3 C17  N15  N13
CONECT      C12    3 C11  N14  N13
CONECT      C11    3 C12  C25  N10
CONECT      C25    4 C11  H11  H12  H13
CONECT      N15    2 C16  N14
CONECT      N14    2 C12  N15
CONECT      N10    2 C4   C11
CONECT      N13    3 C5   C16  C12
CONECT      N8     3 C7   C24  H14
CONECT      O9     1 C7
CONECT      CL3    1 C22
CONECT      H1     1 C6
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 N8
END   
HET    EOG             39
HETNAM     EOG 1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]qu
HETNAM   2 EOG inoxaline-8-carboxamide
FORMUL      EOG    C18 H14 Cl1 N5 O1

RESIDUE   EOH      9
CONECT      C1     4 C2   O    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O      2 C1   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO     1 O
END   
HET    EOH              9
HETNAM     EOH ETHANOL
FORMUL      EOH    C2 H6 O1

RESIDUE   EOI     43
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C2   C3   C5
CONECT      O      2 C1   C8
CONECT      P      4 S    O1   O2   C8
CONECT      S      2 P    HS
CONECT      C1     4 C    O    C2   H1
CONECT      N1     2 C3   C4
CONECT      O1     1 P
CONECT      P1     4 O2   O3   O4   O5
CONECT      C2     4 N    C1   H2   H2A
CONECT      N2     2 C5   C6
CONECT      O2     2 P    P1
CONECT      P2     4 O5   O6   O7   O8
CONECT      C3     3 N    N1   H3
CONECT      N3     2 C6   C7
CONECT      O3     1 P1
CONECT      C4     3 N1   C5   C7
CONECT      N4     3 C7   HN4 HN4A
CONECT      O4     2 P1   HO4
CONECT      C5     3 N    N2   C4
CONECT      O5     2 P1   P2
CONECT      C6     3 N2   N3   H6
CONECT      O6     2 P2   HO6
CONECT      C7     3 N3   C4   N4
CONECT      O7     2 P2   HO7
CONECT      C8     4 O    P    H8   H8A
CONECT      O8     1 P2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HS     1 S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
xxCONECT      HO4    1 O4
CONECT      H6     1 C6
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    EOI             43
HETNAM     EOI [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfa
HETNAM   2 EOI nyl-phosphoryl] phosphono hydrogen phosphate
FORMUL      EOI    C9 H16 N5 O9 P3 S1

RESIDUE   EOJ     60
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C11  C1   N10
CONECT      C6     4 C7   C2   H3   H4
CONECT      C7     4 C6   C8   C11  H5
CONECT      C8     4 C7   C3   H6   H7
CONECT      C13    3 C12  C14  N18
CONECT      C15    3 C16  C14  H8
CONECT      C17    3 C12  C16  H9
CONECT      C20    3 C19  N23  N21
CONECT      C22    3 C16  N10  O33
CONECT      C26    3 C27  C31  C25
CONECT      C28    3 C29  C27  H10
CONECT      C29    3 C28  C30  H11
CONECT      C27    3 C26  C28  H12
CONECT      C12    3 C13  C17  H13
CONECT      C30    3 C29  C31  H14
CONECT      C16    3 C15  C17  C22
CONECT      C14    3 C13  C15  N21
CONECT      C31    3 C26  C30  CL3
CONECT      C25    3 C26  N24  N21
CONECT      C19    3 C20  C34  N18
CONECT      C9     4 C2   C3   H15  H16
CONECT      C11    4 C5   C7   H17  H18
CONECT      C1     4 C5   C2   H19  H20
CONECT      C2     4 C6   C9   C1   H21
CONECT      C3     4 C4   C8   C9   H22
CONECT      C34    4 C19  H23  H24  H25
CONECT      N24    2 C25  N23
CONECT      N23    2 C20  N24
CONECT      N18    2 C13  C19
CONECT      N21    3 C20  C14  C25
CONECT      N10    3 C5   C22  H26
CONECT      O33    1 C22
CONECT      CL3    1 C31
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C27
CONECT      H13    1 C12
CONECT      H14    1 C30
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 N10
END   
HET    EOJ             60
HETNAM     EOJ 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.
HETNAM   2 EOJ 1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8
HETNAM   3 EOJ -carboxamide
FORMUL      EOJ    C27 H26 Cl1 N5 O1

RESIDUE   EOK     34
CONECT      C10    3 N11  N15  S09
CONECT      C13    4 C12  H1   H2   H3
CONECT      C17    3 C18  N16  O19
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  N16  S09
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H7
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C03  C07  H11
CONECT      C12    3 C13  N11  O14
CONECT      C18    4 C17  H12  H13  H14
CONECT      N11    2 C10  C12
CONECT      N15    3 C10  N16  H15
CONECT      N16    3 C17  C02  N15
CONECT      O14    1 C12
CONECT      O19    1 C17
CONECT      S09    2 C10  C02
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 N15
END   
HET    EOK             34
HETNAM     EOK (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1
HETNAM   2 EOK ,3,4-thiadiazolidin-2-ylidene]ethanamide
FORMUL      EOK    C13 H15 N3 O2 S1

RESIDUE   EOL     24
CONECT      C1     3 C2   C3   H1
CONECT      O1     2 C5   HO1
CONECT      C2     3 C1   C4   C7
CONECT      O2     2 C3   C10
CONECT      C3     3 C1   O2   C5
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 O1   C3   C6
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   H9   H9A
CONECT      C10    4 O2   H10 H10A H10B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    EOL             24
HETSYN     EOL eugenol
HETNAM     EOL 2-methoxy-4-(prop-2-en-1-yl)phenol
FORMUL      EOL    C10 H12 O2

RESIDUE   EOM     12
CONECT      O2'    1 CA'
CONECT      CA'    4 O2'  OB' HA'1 HA'2
CONECT      OB'    2 CA'  CC'
CONECT      CC'    4 OB'  CD' HC'1 HC'2
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    EOM             12
HETNAM     EOM ETHYLOXYMETHOXYL
FORMUL      EOM    C3 H7 O2 1-

RESIDUE   EON     38
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C9     3 N10  N8   O11
CONECT      N10    3 C9   C12  H5
CONECT      C14    3 C15  C13  S19
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C12  O18
CONECT      O20    1 S19
CONECT      C1     4 O1   H8   H9   H10
CONECT      O1     2 C2   C1
CONECT      N8     3 C3   C9   H11
CONECT      O11    1 C9
CONECT      C12    3 N10  C17  C13
CONECT      C13    3 C14  C12  H12
CONECT      O18    2 C17  H13
CONECT      S19    4 C14  O20  O21  N22
CONECT      O21    1 S19
CONECT      N22    3 S19  H14  H15
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 N10
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N8
CONECT      H12    1 C13
CONECT      H13    1 O18
CONECT      H14    1 N22
CONECT      H15    1 N22
END   
HET    EON             38
HETNAM     EON 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)ur
HETNAM   2 EON ea
FORMUL      EON    C14 H15 N3 O5 S1

RESIDUE   EOO     48
CONECT      C17    4 C23  C16  C19 H171
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C17  C22  C24 H231
CONECT      C24    3 C23  O25  O26
CONECT      C16    3 C17  N15  O18
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  C10
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  N15
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C08    4 C09  N07 H081 H082
CONECT      C09    4 C08  C10 H092 H091
CONECT      C10    4 C02  C09 H101 H102
CONECT      C11    3 N07  O12  O13
CONECT      C14    4 O12 H142 H141 H143
CONECT      C19    4 C17  C20 H191 H192
CONECT      N07    3 C01  C08  C11
CONECT      N15    3 C16  C04 H151
CONECT      O12    2 C11  C14
CONECT      O13    1 C11
CONECT      O18    1 C16
CONECT      O25    1 C24
CONECT      O26    2 C24  H3
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 N15
CONECT      H3     1 O26
END   
HET    EOO             48
HETNAM     EOO (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-q
HETNAM   2 EOO uinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
FORMUL      EOO    C19 H22 N2 O5

RESIDUE   EOP     32
CONECT      OAD    2 PAR  HAD
CONECT      PAR    4 OAD  OAH  OAG  CAL
CONECT      OAH    2 PAR  HAH
CONECT      OAG    1 PAR
CONECT      CAL    4 PAR  CAP HAL1 HAL2
CONECT      CAP    3 CAL  OAB  NAN
CONECT      OAB    1 CAP
CONECT      NAN    3 CAP  CAJ  HAN
CONECT      CAJ    4 NAN  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAM HAI1 HAI2
CONECT      NAM    3 CAI  CAO  HAM
CONECT      CAO    3 NAM  OAA  CAK
CONECT      OAA    1 CAO
CONECT      CAK    4 CAO  PAQ HAK1 HAK2
CONECT      PAQ    4 CAK  OAF  OAE  OAC
CONECT      OAF    2 PAQ  HAF
CONECT      OAE    2 PAQ  HAE
CONECT      OAC    1 PAQ
xxCONECT      HAD    1 OAD
xxCONECT      HAH    1 OAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAN    1 NAN
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAM    1 NAM
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
xxCONECT      HAF    1 OAF
xxCONECT      HAE    1 OAE
END   
HET    EOP             32
HETSYN     EOP 2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1
HETSYN   2 EOP DIYL)DIPHOSPHONIC ACID
HETNAM     EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PH
HETNAM   2 EOP OSPHONIC ACID)
FORMUL      EOP    C6 H14 N2 O8 P2

RESIDUE   EOQ     43
CONECT      C6     3 C7   C2   CL1
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   N18
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C2   H2
CONECT      C12    3 C9   O13  N14
CONECT      C2     3 C6   C10  S1
CONECT      N5     3 S1   H3   H4
CONECT      C15    4 C16  N14  H5   H6
CONECT      C16    4 C15  O17  H7   H8
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H9
CONECT      O17    2 C16  H10
CONECT      S1     4 C2   N5   O4   O3
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      CL1    1 C6
CONECT      N18    3 C8   C19  H11
CONECT      C19    4 N18  C20  H12  H13
CONECT      C20    3 C19  C22  C21
CONECT      C22    3 C20  C25  H14
CONECT      C25    3 C22  C24  H15
CONECT      C24    3 C25  C23  H16
CONECT      C23    3 C24  C21  H17
CONECT      C21    3 C20  C23  H18
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 N5
CONECT      H4     1 N5
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 N14
CONECT      H10    1 O17
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C22
CONECT      H15    1 C25
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C21
END   
HET    EOQ             43
HETNAM     EOQ 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amin
HETNAM   2 EOQ o]-5-sulfamoyl-benzamide
FORMUL      EOQ    C16 H18 Cl1 N3 O4 S1

RESIDUE   EOR     61
CONECT      C10    3 C11  C06  O09
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C04  S13
CONECT      C14    3 N15  N23  S13
CONECT      C20    3 C21  N19  H2
CONECT      C22    3 C16  C21  N23
CONECT      C25    4 C24  N26  H3   H4
CONECT      C27    4 C28  N26  H5   H6
CONECT      C01    4 N02  H7   H8   H9
CONECT      C03    4 N02  H10  H11  H12
CONECT      C04    3 C12  C05  N02
CONECT      C05    3 C04  C06  H13
CONECT      C06    3 C10  C05  O07
CONECT      C08    4 O07  O09  H14  H31
CONECT      C16    3 C22  C17  N15
CONECT      C17    3 C16  N18  N19
CONECT      C21    3 C20  C22  H15
CONECT      C24    4 C25  N23  H16  H17
CONECT      C28    4 C27  C29  C30  C31
CONECT      C29    4 C28  H18  H19  H20
CONECT      C30    4 C28  H21  H22  H23
CONECT      C31    4 C28  H24  H25  H26
CONECT      N02    3 C01  C03  C04
CONECT      N15    2 C14  C16
CONECT      N18    3 C17  H27  H28
CONECT      N19    2 C20  C17
CONECT      N23    3 C14  C22  C24
CONECT      N26    3 C25  C27  H29
CONECT      O07    2 C06  C08
CONECT      O09    2 C10  C08
CONECT      S13    2 C12  C14
CONECT      H1     1 C11
CONECT      H2     1 C20
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C08
CONECT      H15    1 C21
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 N18
CONECT      H28    1 N18
CONECT      H29    1 N26
CONECT      H31    1 C08
END   
HET    EOR             61
HETNAM     EOR 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-
HETNAM   2 EOR [2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin
HETNAM   3 EOR -4-amine
FORMUL      EOR    C22 H30 N6 O2 S1

RESIDUE   EOS     52
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C9   C12  N7
CONECT      C17    3 C22  C18  C16
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  CL3
CONECT      C26    4 C28  C27  C25  H5
CONECT      C28    4 C26  H6   H7   H8
CONECT      C1     3 C6   C2   H9
CONECT      C18    3 C17  C19  H10
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C4   C2   N10
CONECT      C19    3 C20  C18  O24
CONECT      C16    3 C17  N15  N10
CONECT      C9     3 C8   N14  N10
CONECT      C11    3 C5   N29  O13
CONECT      C12    4 C8   H11  H12  H13
CONECT      C27    4 C26  H14  H15  H16
CONECT      C30    4 N29  H17  H18  H19
CONECT      C25    4 C26  O24  H20  H21
CONECT      N15    2 C16  N14
CONECT      N14    2 C9   N15
CONECT      N7     2 C8   C2
CONECT      N10    3 C3   C16  C9
CONECT      N29    3 C11  C30  H22
CONECT      O13    1 C11
CONECT      O24    2 C19  C25
CONECT      CL3    1 C22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C18
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 N29
END   
HET    EOS             52
HETNAM     EOS 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2
HETNAM   2 EOS ,4]triazolo[4,3-a]quinoxaline-8-carboxamide
FORMUL      EOS    C22 H22 Cl1 N5 O2

RESIDUE   EOT     62
CONECT      C15    3 C16  C14  N3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      N3     3 C15  C18  HN3
CONECT      C18    3 N3   S1   N4
CONECT      S1     1 C18
CONECT      N4     3 C18  C19  HN4
CONECT      C19    4 N4   C20 H191 H192
CONECT      C20    4 C19  O9  H201 H202
CONECT      O9     2 C20  HO9
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     4 C11  C2   N1   H1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N1     3 C1   C9   C7
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   O7   O8
CONECT      O7     1 C10
CONECT      O8     2 C10  HO8
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     3 C7   O5   O6
CONECT      O5     1 C8
CONECT      O6     2 C8   HO6
CONECT      N2     3 C2   C5   C3
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   O3   O4
CONECT      O3     1 C6
CONECT      O4     2 C6   HO4
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO8    1 O8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    EOT             62
HETNAM     EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDRO
HETNAM   2 EOT XY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO
HETNAM   3 EOT ]-ACETIC ACID
FORMUL      EOT    C20 H28 N4 O9 S1

RESIDUE   EOU     18
CONECT      C1     4 O3   H1   H2   H3
CONECT      C2     3 C3   C4   H4
CONECT      C      4 O2   H5   H6   H7
CONECT      O      1 C4
CONECT      O1     1 C5
CONECT      C5     3 O1   O3   C3
CONECT      O3     2 C1   C5
CONECT      C3     3 C2   C5   H8
CONECT      C4     3 C2   O    O2
CONECT      O2     2 C    C4
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C3
END   
HET    EOU             18
HETNAM     EOU dimethyl (~{E})-but-2-enedioate
FORMUL      EOU    C6 H8 O4

RESIDUE   EOW     32
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P    H2
CONECT      O2P    1 P
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H3   H4
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H5
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4   H6   H7   H8
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H9
CONECT      C2     3 N1   C3   C2A
CONECT      C2A    4 C2   C1   H10  H11
CONECT      C1     4 C2A  C7   H12  H13
CONECT      C7     2 C1   C8
CONECT      C8     2 C7   H14
xxCONECT      H1     1 O3P
xxCONECT      H2     1 O1P
CONECT      H3     1 C5A
CONECT      H4     1 C5A
CONECT      H5     1 C6
CONECT      H6     1 C4A
CONECT      H7     1 C4A
CONECT      H8     1 C4A
CONECT      H9     1 O3
CONECT      H10    1 C2A
CONECT      H11    1 C2A
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C8
END   
HET    EOW             32
HETNAM     EOW (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl d
HETNAM   2 EOW ihydrogen phosphate
FORMUL      EOW    C11 H14 N1 O5 P1

RESIDUE   EOX      9
CONECT      O      2 C1   HO1
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O
END   
HET    EOX              9
HETNAM     EOX ETHYLOXY GROUP
FORMUL      EOX    C2 H6 O1

RESIDUE   EOY     73
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C9   C12  N7
CONECT      C17    3 C22  C18  C16
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  CL3
CONECT      C26    4 C28  C27  C25  H5
CONECT      C28    4 C26  H6   H7   H8
CONECT      C1     3 C6   C2   H9
CONECT      C18    3 C17  C19  H10
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C4   C2   N10
CONECT      C19    3 C20  C18  O24
CONECT      C16    3 C17  N15  N10
CONECT      C9     3 C8   N14  N10
CONECT      C11    3 C5   N29  O13
CONECT      C33    4 C34  C32  H11  H12
CONECT      C35    4 C34  C36  H13  H14
CONECT      C38    4 C32  C36  H15  H16
CONECT      C39    4 C34  C30  H17  H18
CONECT      C31    4 C32  C30  H19  H20
CONECT      C37    4 C36  C30  H21  H22
CONECT      C34    4 C33  C35  C39  H23
CONECT      C32    4 C33  C38  C31  H24
CONECT      C36    4 C35  C38  C37  H25
CONECT      C30    4 C39  C31  C37  N29
CONECT      C12    4 C8   H26  H27  H28
CONECT      C27    4 C26  H29  H30  H31
CONECT      C25    4 C26  O24  H32  H33
CONECT      N15    2 C16  N14
CONECT      N14    2 C9   N15
CONECT      N7     2 C8   C2
CONECT      N10    3 C3   C16  C9
CONECT      N29    3 C11  C30  H34
CONECT      O13    1 C11
CONECT      O24    2 C19  C25
CONECT      CL3    1 C22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C18
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C35
CONECT      H14    1 C35
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C39
CONECT      H18    1 C39
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C37
CONECT      H22    1 C37
CONECT      H23    1 C34
CONECT      H24    1 C32
CONECT      H25    1 C36
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 N29
END   
HET    EOY             73
HETNAM     EOY 1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,
HETNAM   2 EOY 5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo
HETNAM   3 EOY [4,3-a]quinoxaline-8-carboxamide
FORMUL      EOY    C31 H34 Cl1 N5 O2

RESIDUE   EOZ     39
CONECT      OAD    2 PAX  HAD
CONECT      PAX    4 OAD  OAH  OAG  CAN
CONECT      OAH    2 PAX  HAH
CONECT      OAG    1 PAX
CONECT      CAN    4 PAX  CAS HAN1 HAN2
CONECT      CAS    3 CAN  OAB  NAP
CONECT      OAB    1 CAS
CONECT      NAP    3 CAS  CAU  HAP
CONECT      CAU    3 NAP  CAK  CAL
CONECT      CAK    3 CAU  CAV  HAK
CONECT      CAL    3 CAU  CAW  HAL
CONECT      CAW    3 CAL  CAR  CAM
CONECT      CAR    3 CAW  OAA  OAF
CONECT      OAA    2 CAR  HAA
CONECT      OAF    1 CAR
CONECT      CAM    3 CAW  CAV  HAM
CONECT      CAV    3 CAK  CAM  NAQ
CONECT      NAQ    3 CAV  CAT  HAQ
CONECT      CAT    3 NAQ  OAC  CAO
CONECT      OAC    1 CAT
CONECT      CAO    4 CAT  PAY HAO1 HAO2
CONECT      PAY    4 CAO  OAI  OAE  OAJ
CONECT      OAI    2 PAY  HAI
CONECT      OAE    2 PAY  HAE
CONECT      OAJ    1 PAY
xxCONECT      HAD    1 OAD
xxCONECT      HAH    1 OAH
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAA    1 OAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 NAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT      HAI    1 OAI
xxCONECT      HAE    1 OAE
END   
HET    EOZ             39
HETNAM     EOZ 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID
FORMUL      EOZ    C11 H14 N2 O10 P2

RESIDUE    EP     73
CONECT      C13    3 S1   C12  H13
CONECT      S1     2 C13  C15
CONECT      C15    3 S1   C16  N20
CONECT      C16    4 C15 H161 H162 H163
CONECT      N20    2 C15  C12
CONECT      C12    3 C13  N20  C10
CONECT      C10    3 C12  C5   H10
CONECT      C5     3 C10  C6   C3
CONECT      C6     4 C5   H61  H62  H63
CONECT      C3     4 C5   C21  O2   H3
CONECT      C21    4 C3   C24 H211 H212
CONECT      C24    4 C21  O26  C27  H24
CONECT      O26    2 C24  C27
CONECT      C27    4 C24  O26  C32  H27
CONECT      C32    4 C27  C35 H321 H322
CONECT      C35    4 C32  C38 H351 H352
CONECT      C38    4 C35  C41 H381 H382
CONECT      C41    4 C38  C43  C47  H41
CONECT      C43    4 C41 H431 H432 H433
CONECT      C47    4 C41  O49  C51  H47
CONECT      O49    2 C47  H49
CONECT      C51    4 C47  C53  C57  H51
CONECT      C53    4 C51 H531 H532 H533
CONECT      C57    3 C51  O58  C59
CONECT      O58    1 C57
CONECT      C59    4 C57  C64  C60  C68
CONECT      C64    4 C59 H641 H642 H643
CONECT      C60    4 C59 H601 H602 H603
CONECT      C68    4 C59  O70  C72  H68
CONECT      O70    2 C68  H70
CONECT      C72    4 C68  C75 H721 H722
CONECT      C75    3 C72  O2   O76
CONECT      O2     2 C3   C75
CONECT      O76    1 C75
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H10    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H47    1 C47
CONECT      H49    1 O49
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT      H68    1 C68
CONECT      H70    1 O70
CONECT     H721    1 C72
CONECT     H722    1 C72
END   
HET    EP              73
HETNAM     EP  EPOTHILONE A
FORMUL      EP     C26 H39 N1 O6 S1

RESIDUE   EP0     54
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   O4   N
CONECT      O4     1 C4
CONECT      C5     4 C6   O5   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O5     2 C1   C5
CONECT      N      3 C4   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      N2     3 C    CA1  CD3
CONECT      CA1    4 N2   C7   CB1  HA1
CONECT      C7     3 CA1  O3   OXT
CONECT      O3     1 C7
CONECT      CB1    4 CA1  CG3  HB1 HB1A
CONECT      CG3    4 CB1  CD3  HG3 HG3A
CONECT      CD3    4 N2   CG3  HD3 HD3A
CONECT      OXT    2 C7   HXT
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      HXT    1 OXT
END   
HET    EP0             54
HETSYN     EP0 epoxy succinyl inhibitor
HETNAM     EP0 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L
HETNAM   2 EP0 -proline
FORMUL      EP0    C17 H28 N2 O7

RESIDUE   EP1     36
CONECT      O2S    1 S
CONECT      S      4 O2S  O3S  O1S  C11
CONECT      O3S    1 S
CONECT      O1S    2 S    H1S
CONECT      C11    4 S    C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  N1   H91  H92
CONECT      N1     3 C9   C2   C6
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H1S    1 O1S
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    EP1             36
HETNAM     EP1 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC 
HETNAM   2 EP1 ACID
FORMUL      EP1    C9 H20 N2 O4 S1

RESIDUE   EP2     82
CONECT      CB     4 OXT  HB1  HB2  HB3
CONECT      OXT    2 CB   C
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      N1     3 CA1  C2   H1
CONECT      CA1    4 N1   C1  HA21  HA3
CONECT      C1     3 N    CA1  O1
CONECT      O1     1 C1
CONECT      N2     3 CA2  C11  H2
CONECT      CA2    4 N2   C2   CB1  HA
CONECT      C2     3 N1   CA2  O2
CONECT      O2     1 C2
CONECT      CB1    4 CA2  CG  HB21 HB31
CONECT      CG     4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      O11    1 C11
CONECT      C11    3 N2   O11  C21
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21  C31
CONECT      C31    4 C21  O21  C41  H31
CONECT      C41    3 C31  O41  N3
CONECT      O41    1 C41
CONECT      N3     3 C41  CA3  H3
CONECT      CA3    4 N3   C3   CB2  HA4
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      CB2    4 CA3  CG1 HB22 HB32
CONECT      CG1    4 CB2 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      N4     3 C3   CA4  CD
CONECT      CA4    4 N4   C4   CB3  HA5
CONECT      C4     3 CA4  O4  OXT1
CONECT      O4     1 C4
CONECT      CB3    4 CA4  CG2 HB23 HB33
CONECT      CG2    4 CB3  CD   HG2  HG3
CONECT      CD     4 N4   CG2  HD2  HD3
CONECT     OXT1    2 C4   HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H1     1 N1
CONECT     HA21    1 CA1
CONECT      HA3    1 CA1
CONECT      H2     1 N2
CONECT      HA     1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H3     1 N3
CONECT      HA4    1 CA3
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HA5    1 CA4
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1OXT1
END   
HET    EP2             82
HETSYN     EP2 NS-134
HETNAM     EP2 methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-
HETNAM   2 EP2 yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutano
HETNAM   3 EP2 yl]-L-leucylglycylglycinate
FORMUL      EP2    C26 H41 N5 O10

RESIDUE   EP4     39
CONECT      CG     4 N2   H1   H2   H3
CONECT      N2     3 CG   CE   C5'
CONECT      CE     4 N2   H5   H6   H7
CONECT      C5'    4 N2   C4'  H8   H9
CONECT      C4'    4 C5'  O4'  C3'  H10
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H11
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H13  H14
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H15
CONECT      C2'    4 C1'  O2'  C3'  H16
CONECT      O2'    2 C2'  H17
CONECT      C3'    4 C4'  C2'  O3'  H18
CONECT      O3'    2 C3'  H19
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H5     1 CE
CONECT      H6     1 CE
CONECT      H7     1 CE
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 C1'
CONECT      H12    1 C2
CONECT      H13    1 N6
CONECT      H14    1 N6
CONECT      H15    1 C8
CONECT      H16    1 C2'
CONECT      H17    1 O2'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
END   
HET    EP4             39
HETNAM     EP4 5'-deoxy-5'-(dimethylamino)adenosine
FORMUL      EP4    C12 H18 N6 O3

RESIDUE   EP5     56
CONECT      N2     1 C10
CONECT      C10    2 N2   C7
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C4   H2
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C9   C5   N1
CONECT      N1     3 C4   C    C3
CONECT      C      4 N1   C1   H5   H6
CONECT      C1     4 C    N    H7   H8
CONECT      C3     4 N1   C2   H9   H10
CONECT      C2     4 C3   N    H11  H12
CONECT      N      3 C1   C2   C11
CONECT      C11    3 N    O    C12
CONECT      O      1 C11
CONECT      C12    4 C11  O1   H13  H14
CONECT      O1     2 C12  C13
CONECT      C13    3 O1   C14  C18
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  N3
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  H17
CONECT      C20    3 C15  C19  C21
CONECT      C19    3 C20  N3   H18
CONECT      N3     3 C16  C19  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C21  N4   H22  H23
CONECT      N4     4 C22  H24  H25  H26
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 N3
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 N4
CONECT      H25    1 N4
CONECT      H26    1 N4
END   
HET    EP5             56
HETNAM     EP5 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylide
HETNAM   2 EP5 ne-ethoxy]-1~{H}-indol-3-yl]ethylazanium
FORMUL      EP5    C23 H26 N5 O2 1+

RESIDUE   EP6     83
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H2
CONECT      NAV    3 CBB  CBA  H3
CONECT      CBB    3 NAV  CAK  CBC
CONECT      CAK    3 CBB  CAI  H4
CONECT      CAI    3 CAK  CAZ  H5
CONECT      CAZ    3 CAI  CBO  CAM
CONECT      CBO    4 CAZ  CAD  CAE  CAC
CONECT      CAD    4 CBO  H6   H7   H8
CONECT      CAE    4 CBO  H9   H10  H11
CONECT      CAC    4 CBO  H12  H13  H14
CONECT      CAM    3 CAZ  CBC  H15
CONECT      CBC    3 CBB  CAM  NAW
CONECT      NAW    2 CBC  CBA
CONECT      CBA    3 NAV  NAW  CAN
CONECT      CAN    4 CBA  CAO  H17  H18
CONECT      CAO    4 CAN  CBG  H19  H20
CONECT      CBG    4 CAO  CAQ  CAP  H21
CONECT      CAQ    4 CBG  CBH  H22  H23
CONECT      CAP    4 CBG  CBH  H24  H25
CONECT      CBH    4 CAQ  CAP  NBM  H26
CONECT      NBM    3 CBH  CBF  CAR
CONECT      CBF    4 NBM  CAB  CAA  H28
CONECT      CAB    4 CBF  H29  H30  H31
CONECT      CAA    4 CBF  H32  H33  H34
CONECT      CAR    4 NBM  CBK  H35  H36
CONECT      CBK    4 CAR  OAX  CBI  H37
CONECT      OAX    2 CBK  CBL
CONECT      CBI    4 CBK  OAG  CBJ  H38
CONECT      OAG    2 CBI  H39
CONECT      CBJ    4 CBI  OAH  CBL  H40
CONECT      OAH    2 CBJ  H41
CONECT      CBL    4 OAX  CBJ  N9   H42
CONECT      N9     3 C4   C8   CBL
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H43  H44
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 NAV
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CBG
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CBH
CONECT      H28    1 CBF
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H35    1 CAR
CONECT      H36    1 CAR
CONECT      H37    1 CBK
CONECT      H38    1 CBI
CONECT      H39    1 OAG
CONECT      H40    1 CBJ
CONECT      H41    1 OAH
CONECT      H42    1 CBL
CONECT      H43    1 N6
CONECT      H44    1 N6
END   
HET    EP6             83
HETNAM     EP6 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]
HETNAM   2 EP6 cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
FORMUL      EP6    C30 H42 N8 O3

RESIDUE   EP7     52
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C9   C27  N7
CONECT      N12    2 C9   N13
CONECT      C15    3 C20  C16  C14
CONECT      C17    3 C18  C16  O25
CONECT      C20    3 C15  C19  CL1
CONECT      C24    4 C28  N23  H3   H4
CONECT      C26    4 O25  H5   H6   H7
CONECT      C28    4 C24  C29  C30  H8
CONECT      C1     3 C6   C2   H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C20  C18  H11
CONECT      C16    3 C15  C17  H12
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C4   C2   N10
CONECT      C14    3 C15  N13  N10
CONECT      C9     3 C8   N12  N10
CONECT      C11    3 C5   N23  O22
CONECT      C27    4 C8   H13  H14  H15
CONECT      C29    4 C28  H16  H17  H18
CONECT      C30    4 C28  H19  H20  H21
CONECT      N13    2 N12  C14
CONECT      N7     2 C8   C2
CONECT      N10    3 C3   C14  C9
CONECT      N23    3 C24  C11  H22
CONECT      O22    1 C11
CONECT      O25    2 C17  C26
CONECT      CL1    1 C20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C16
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 N23
END   
HET    EP7             52
HETNAM     EP7 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl
HETNAM   2 EP7 )[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
FORMUL      EP7    C22 H22 Cl1 N5 O2

RESIDUE   EP8     46
CONECT      C10    4 C09  C11 H101 H102
CONECT      C15    3 C14  C16  C25
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C19  C23 H241
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      N07    3 C04  C08  H1
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C10  C03  C08
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    3 C15  O13  N18
CONECT      C16    3 C15  N17 H161
CONECT      N17    2 C16  N18
CONECT      N18    3 C14  N17  C19
CONECT      C19    3 C20  C24  N18
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C15  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT      H1     1 N07
CONECT     H081    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT      H2     1 O27
END   
HET    EP8             46
HETNAM     EP8 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-car
HETNAM   2 EP8 boxylic acid
FORMUL      EP8    C21 H19 N3 O3

RESIDUE   EP9     81
CONECT      C15    3 O5   O4   N3
CONECT      O5     1 C15
CONECT      O4     2 C15  C16
CONECT      C16    4 O4   C17  H16  H17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N3     3 C15  C14  H15
CONECT      C14    4 N3   C13  C23  H14
CONECT      C13    3 C14  O6   N2
CONECT      O6     1 C13
CONECT      C23    4 C14  C24  H23  H24
CONECT      C24    4 C23  C25  C26  H25
CONECT      C25    4 C24  H26  H27  H28
CONECT      C26    4 C24  H29  H30  H31
CONECT      N2     3 C13  C12  H13
CONECT      C12    4 N2   C11  C27  H12
CONECT      C11    3 C12  O7   N1
CONECT      O7     1 C11
CONECT      C27    4 C12  C28  H32  H33
CONECT      C28    4 C27  C29  C30  H34
CONECT      C29    4 C28  H35  H36  H37
CONECT      C30    4 C28  H38  H39  H40
CONECT      C1     4 O1   C2   C3   H43
CONECT      O1     2 C1   H41
CONECT      O2     1 C2
CONECT      C2     3 C1   O2   H42
CONECT      C3     4 C1   C4   N1   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O3   C9
CONECT      O3     2 C8   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N1     3 C11  C3   H11
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H15    1 N3
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H13    1 N2
CONECT      H12    1 C12
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N1
CONECT      H41    1 O1
CONECT      H43    1 C1
CONECT      H42    1 C2
END   
HET    EP9             81
HETSYN     EP9 Z-Leu-Leu-TyrCOCHO, hemiketal form
HETNAM     EP9 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1
HETNAM   2 EP9 -(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide
FORMUL      EP9    C30 H41 N3 O7

RESIDUE   EPA     52
CONECT      C1     3 OA   OB   C2
CONECT      OA     2 C1   HOA
CONECT      OB     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      HOA    1 OA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    EPA             52
HETNAM     EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID
FORMUL      EPA    C20 H30 O2

RESIDUE   EPB     76
CONECT      O16    1 C16
CONECT      C51    4 C5  H511 H512 H513
CONECT      O41    2 C5   C4
CONECT      C5     4 C51  O41  C4   C6
CONECT      C4     4 O41  C5   C3   H4
CONECT      C16    3 O16  O1   C15
CONECT      O1     2 C16  C2
CONECT      C2     4 O1   C3   C20  H3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C20    3 C2   C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  N26  C24
CONECT      N26    2 C23  C25
CONECT      C25    3 N26  C27  S1
CONECT      C27    4 C25 H271 H272 H273
CONECT      C24    3 C23  S1   H24
CONECT      S1     2 C25  C24
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  O14  C13  H14
CONECT      O14    2 C14  H2
CONECT      C13    4 C14  C29  C30  C12
CONECT      C29    4 C13 H291 H292 H293
CONECT      C30    4 C13 H301 H302 H303
CONECT      C12    3 C13  O12  C11
CONECT      O12    1 C12
CONECT      C11    4 C12  C28  C10  H11
CONECT      C28    4 C11 H281 H282 H283
CONECT      C10    4 C11  O10  C9   H1
CONECT      O10    2 C10  H10
CONECT      C9     4 C10  C91  C8   H9
CONECT      C91    4 C9  H911 H912 H913
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C5   C7   H61  H62
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H4     1 C4
CONECT      H3     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H24    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H2     1 O14
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H11    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C10
CONECT      H10    1 O10
CONECT      H9     1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    EPB             76
HETSYN     EPB EPOTHILONE B
HETNAM     EPB 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(
HETNAM   2 EPB 2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]H
HETNAM   3 EPB EPTADECANE-5,9-DIONE
FORMUL      EPB    C27 H41 N1 O6 S1

RESIDUE   EPC     38
CONECT      C      4 N2   P2   CA  H1C1
CONECT      N2     2 C    C4A
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O1   C4
CONECT      O1     2 C3   HO1
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N2   C4  H4A1
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5  HC61
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      P2     4 C    O7   O8   O6
CONECT      O7     1 P2
CONECT      O8     2 P2   HO8
CONECT      O6     2 P2   HO6
CONECT      CA     4 C   HCA1 HCA2 HCA3
CONECT     H1C1    1 C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO1    1 O1
CONECT     H4A1    1 C4A
CONECT     HC61    1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
xxCONECT      HO8    1 O8
xxCONECT      HO6    1 O6
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCA3    1 CA
END   
HET    EPC             38
HETNAM     EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 EPC YL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID
FORMUL      EPC    C10 H16 N2 O8 P2

RESIDUE   EPD     75
CONECT      C51    4 C5  H511 H512 H513
CONECT      C5     3 C51  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C20  O1   H2
CONECT      C20    3 C2   C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  N26
CONECT      C24    3 C23  S1   H24
CONECT      S1     2 C24  C25
CONECT      C25    3 S1   C27  N26
CONECT      C27    4 C25 H271 H272 H273
CONECT      N26    2 C23  C25
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C91  C10  H9
CONECT      C91    4 C9  H911 H912 H913
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H3
CONECT      C11    4 C10  C28  C12  H11
CONECT      C28    4 C11 H281 H282 H283
CONECT      C12    3 C11  O12  C13
CONECT      O12    1 C12
CONECT      C13    4 C12  C30  C29  C14
CONECT      C30    4 C13 H301 H302 H303
CONECT      C29    4 C13 H291 H292 H293
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H1
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O16  O1
CONECT      O16    1 C16
CONECT      O1     2 C2   C16
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT      H10    1 C10
CONECT      H3     1 O10
CONECT      H11    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H14    1 C14
CONECT      H1     1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    EPD             75
HETNAM     EPD EPOTHILONE D
FORMUL      EPD    C27 H41 N1 O5 S1

RESIDUE   EPE     33
CONECT      N1     3 C2   C6   C9
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   S   H101 H102
CONECT      S      4 C10  O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HOS3    1 O3S
END   
HET    EPE             33
HETSYN     EPE HEPES
HETNAM     EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
FORMUL      EPE    C8 H18 N2 O4 S1

RESIDUE   EPG     32
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O8   H91  H92
CONECT      O8     2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    EPG             32
HETSYN     EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,
HETSYN   2 EPG 5-TRIOL; 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE; (2R)-
HETSYN   3 EPG oxiran-2-ylmethyl alpha-D-glucoside; (2R)-oxiran-2-ylme
HETSYN   4 EPG thyl D-glucoside; (2R)-oxiran-2-ylmethyl glucoside
HETNAM     EPG (2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside
FORMUL      EPG    C9 H16 O7

RESIDUE   EPH    117
CONECT      C1     4 C2   O2   H11 H12A
CONECT      C2     4 C1   C37  O1   H2
CONECT      C4     3 O2   O4   C18
CONECT      O2     2 C1   C4
CONECT      O4     1 C4
CONECT      C18    4 C4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C37    4 C2   O5  H371 H372
CONECT      O5     2 C37  P1
CONECT      C3     3 O1   O3   C5
CONECT      O1     2 C2   C3
CONECT      O3     1 C3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C35 H171 H172
CONECT      C35    4 C17  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1   HO6
CONECT      O7     1 P1
CONECT      O8     2 P1   C38
CONECT      C38    4 O8   C39 H381 H382
CONECT      C39    4 C38  N1  H391 H392
CONECT      N1     3 C39 HN11 HN12
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
xxCONECT      HO6    1 O6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    EPH            117
HETNAM     EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPH
HETNAM   2 EPH ATIDYLETHANOLAMINE
FORMUL      EPH    C39 H68 N1 O8 P1

RESIDUE   EPI     23
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C1'  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 C4   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    EPI             23
HETNAM     EPI 4-ETHYLPIPERIDINE
FORMUL      EPI    C7 H15 N1

RESIDUE   EPJ     27
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5   N1   H6
CONECT      N1     3 C3   C6   HA
CONECT      C7     3 C1   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL   N2
CONECT      CL     1 C10
CONECT      N2     2 C10  C11
CONECT      C11    3 C7   N2   H11
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      HA     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    EPJ             27
HETSYN     EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTAN
HETSYN   2 EPJ E
HETNAM     EPJ EPIBATIDINE
FORMUL      EPJ    C11 H13 Cl1 N2

RESIDUE   EPK     40
CONECT      C1     3 C2   C4   S1
CONECT      C2     3 C1   N2   C5
CONECT      C3     3 N1   N2   N3
CONECT      N1     3 C3   C4   C8
CONECT      N2     2 C2   C3
CONECT      C4     3 C1   N1   O1
CONECT      C5     3 C2   C6   C7
CONECT      S1     2 C1   C6
CONECT      C6     3 C5   S1   H1
CONECT      N3     3 C3   C10  H2
CONECT      O1     1 C4
CONECT      C7     3 C5   C9   C12
CONECT      N4     2 C9   C11
CONECT      C8     4 N1   C13  H3   H4
CONECT      C9     3 C7   N4   H5
CONECT      C10    4 N3   C14  C15  H6
CONECT      C11    3 N4   C16  H7
CONECT      C12    3 C7   C16  H8
CONECT      C13    4 C8   H9   H10  H11
CONECT      C14    4 C10  H12  H13  H14
CONECT      C15    4 C10  H15  H16  H17
CONECT      C16    3 C11  C12  H18
CONECT      H1     1 C6
CONECT      H2     1 N3
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
END   
HET    EPK             40
HETNAM     EPK 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2
HETNAM   2 EPK -d]pyrimidin-4(3H)-one
FORMUL      EPK    C16 H18 N4 O1 S1

RESIDUE   EPL     34
CONECT      O1     1 P
CONECT      P      4 O1   O2   O4   O3
CONECT      O2     2 P    C8
CONECT      C8     4 O2   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      O4     2 P    C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O3     2 P    C4
CONECT      C4     3 O3   C2   C6
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C2   C1   H3
CONECT      C1     3 C3   O5   C5
CONECT      O5     2 C1   C7
CONECT      C7     4 O5   H71  H72  H73
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    EPL             34
HETNAM     EPL DIETHYL 4-METHOXYPHENYL PHOSPHATE
FORMUL      EPL    C11 H17 O5 P1

RESIDUE   EPM     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   C5
CONECT      C5     4 S1   H51  H52  H53
CONECT      N      3 C2   C6   HN
CONECT      C6     3 N    O3   C7
CONECT      O3     1 C6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN     1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    EPM             67
HETNAM     EPM N-PALMITOYL-L-METHIONINE
FORMUL      EPM    C21 H41 N1 O3 S1

RESIDUE   EPN     25
CONECT      C1     4 O17  C2   H11  H12
CONECT      O17    2 C1   H17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O18  H31  H32
CONECT      O18    2 C3   C8
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   N11  C6
CONECT      N11    3 C5   O14  O16
CONECT      O14    1 N11
CONECT      O16    1 N11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O18  C7   C9
CONECT      C9     3 C4   C8   H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H17    1 O17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    EPN             25
HETNAM     EPN 3-(4-NITRO-PHENOXY)-PROPAN-1-OL
FORMUL      EPN    C9 H11 N1 O4

RESIDUE   EPO     13
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C3
CONECT      C3     4 C2   O2   C4   HO2
CONECT      C4     3 C3   O3   O5
CONECT      O3     1 C4
CONECT      O4     2 C1   H3
CONECT      H2     1 C2
CONECT      HO2    1 C3
CONECT      O5     2 C4   H4
CONECT      H3     1 O4
CONECT      H4     1 O5
END   
HET    EPO             13
HETNAM     EPO (2R,3R)-oxirane-2,3-dicarboxylic acid
FORMUL      EPO    C4 H4 O5

RESIDUE   EPQ     28
CONECT      NQ     3 CQA HNQ1 HNQ2
CONECT      CQA    4 NQ   CQB  CC   HQA
CONECT      CQB    4 CQA  CG  HQB1 HQB2
CONECT      CC     3 CQA  CMK  OQ
CONECT      CMK    4 CC   F1  HMK1 HMK2
CONECT      OE1    1 CD
CONECT      CD     3 OE1  CG   NE2
CONECT      CG     4 CQB  CD   HG1  HG2
CONECT      NE2    3 CD   CH1  CH2
CONECT      CH1    4 NE2 HH11 HH12 HH13
CONECT      CH2    4 NE2 HH21 HH22 HH23
CONECT      OQ     1 CC
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT      HQA    1 CQA
CONECT     HQB1    1 CQB
CONECT     HQB2    1 CQB
CONECT      F1     1 CMK
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    EPQ             28
HETNAM     EPQ (4S)-4-amino-6-fluoro-N,N-dimethyl-5-oxohexanamide
FORMUL      EPQ    C8 H15 F1 N2 O2

RESIDUE   EPR     34
CONECT      N      3 C11  C12  C13
CONECT      O      1 C11
CONECT      S      1 C12
CONECT      C1     3 C9   C8   C91
CONECT      O1     1 C14
CONECT      S1     2 C10  C12
CONECT      O2     2 C14  HO2
CONECT      C9     3 C1   C10  H9
CONECT      C10    3 S1   C9   C11
CONECT      C11    3 N    O    C10
CONECT      C12    3 N    S    S1
CONECT      C13    4 N    C14  H13 H13A
CONECT      C14    3 O1   O2   C13
CONECT      C8     3 C1   C16  H5
CONECT      C91    4 C1   H6   H7   H8
CONECT      C16    3 C8   C17  C15
CONECT      C17    3 C16  C18  H91
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C15  H12
CONECT      C15    3 C16  C20 H131
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H5     1 C8
CONECT      H6     1 C91
CONECT      H7     1 C91
CONECT      H8     1 C91
CONECT      H91    1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT     H131    1 C15
END   
HET    EPR             34
HETSYN     EPR Epalrestat
HETNAM     EPR {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-
HETNAM   2 EPR thioxo-1,3-thiazolidin-3-yl}acetic acid
FORMUL      EPR    C15 H13 N1 O3 S2

RESIDUE   EPS     34
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C7
CONECT      C7     3 O5   C8   C9
CONECT      C8     3 C7   H81  H82
CONECT      C9     3 C7   O91  O92
CONECT      O91    2 C9   H91
CONECT      O92    1 C9
CONECT      C10    3 C1   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HO4    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 O91
CONECT      H12    1 O12
END   
HET    EPS             34
HETSYN     EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE
HETNAM     EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLO
HETNAM   2 EPS HEX-1-ENE-1-CARBOXYLIC ACID
FORMUL      EPS    C10 H13 O10 P1

RESIDUE   EPT     34
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO4    1 O4
END   
HET    EPT             34
HETNAM     EPT HEPTANYL-P-PHENOL
FORMUL      EPT    C13 H20 O1

RESIDUE   EPU     73
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  N3U  O2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  C5U  O4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      O2U    1 C2U
CONECT      O4U    1 C4U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2U
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3U
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 PB   C1
CONECT      O3     2 C3   C2E
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C1E    3 O1E  O2E  C2E
CONECT      O1E    1 C1E
CONECT      O2E    2 C1E HO2E
CONECT      C2E    3 O3   C1E  C3E
CONECT      C3E    3 C2E HE31 HE32
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2U    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3U    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO2E    1 O2E
CONECT     HE31    1 C3E
CONECT     HE32    1 C3E
END   
HET    EPU             73
HETSYN     EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
HETNAM     EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACI
HETNAM   2 EPU D
FORMUL      EPU    C20 H29 N3 O19 P2

RESIDUE   EPV     61
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C1   H2
CONECT      C8     3 C9   C12  N7
CONECT      C17    3 C18  N16  N10
CONECT      C20    3 C21  C19  O29
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23  H4
CONECT      C26    4 C28  C27  C25  H5
CONECT      C28    4 C26  H6   H7   H8
CONECT      C1     3 C6   C2   H9
CONECT      C19    3 C20  C18  H10
CONECT      C18    3 C17  C19  C23
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C4   C2   N10
CONECT      C23    3 C22  C18  CL4
CONECT      C9     3 C8   N15  N10
CONECT      C11    3 C5   N13  O14
CONECT      C12    4 C8   H11  H12  H13
CONECT      C27    4 C26  H14  H15  H16
CONECT      C31    4 C30  H17  H18  H19
CONECT      C32    4 C30  H20  H21  H22
CONECT      C33    4 C30  H23  H24  H25
CONECT      C25    4 C26  N13  H26  H27
CONECT      C30    4 C31  C32  C33  O29
CONECT      N16    2 C17  N15
CONECT      N15    2 C9   N16
CONECT      N7     2 C8   C2
CONECT      N10    3 C17  C3   C9
CONECT      N13    3 C11  C25  H28
CONECT      O14    1 C11
CONECT      O29    2 C20  C30
CONECT      CL4    1 C23
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C19
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 N13
END   
HET    EPV             61
HETNAM     EPV 1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpr
HETNAM   2 EPV opyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
FORMUL      EPV    C25 H28 Cl1 N5 O2

RESIDUE   EPW     56
CONECT      C4     4 C5   C1   C9   H1
CONECT      C5     4 C4   C6   C7   H2
CONECT      C6     4 C5   H3   H4   H5
CONECT      C7     4 C5   H6   H7   H8
CONECT      C15    4 C17  C14  C16  H9
CONECT      C17    4 C15  H10  H11  H12
CONECT      C21    4 C22  N20  C25  H13
CONECT      C22    4 C21  C24  C23  H14
CONECT      C24    4 C22  H15  H16  H17
CONECT      C1     3 C4   O3   OXT
CONECT      O3     1 C1
CONECT      C9     4 C4   O10  C11  H19
CONECT      O10    2 C9   H20
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H21
CONECT      C14    4 C15  N13  C18  H22
CONECT      C16    4 C15  H23  H24  H25
CONECT      C18    3 C14  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H26
CONECT      C25    3 C21  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H27
CONECT      C23    4 C22  H28  H29  H30
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H19    1 C9
CONECT      H20    1 O10
CONECT      H21    1 N13
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 N20
CONECT      H27    1 O27
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      OXT    2 C1   H18
CONECT      H18    1 OXT
END   
HET    EPW             56
HETNAM     EPW Cystargolide B- bound form
FORMUL      EPW    C17 H30 N2 O7

RESIDUE   EPY     60
CONECT      S      2 C1A  C1C
CONECT      C2A    4 C3A  C1A  N1B H3A1
CONECT      C3A    3 C2A  N4A  O3A
CONECT      N4A    3 C3A  C5A HNA4
CONECT      C1A    4 S    C2A H1A1 H1A2
CONECT      C5A    4 N4A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O6A  O7A
CONECT      O6A    2 C6A HOA6
CONECT      O3A    1 C3A
CONECT      O7A    1 C6A
CONECT      O6B    2 C6B HOB6
CONECT      C6B    3 O6B  O7B  C5B
CONECT      O7B    1 C6B
CONECT      C5B    4 C6B  N5B  C4B H5B1
CONECT      N5B    3 C5B HN51 HN52
CONECT      C4B    4 C5B  C3B H4B1 H4B2
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    3 C3B  O2B  N1B
CONECT      O2B    1 C2B
CONECT      N1B    3 C2A  C2B HNB1
CONECT      C1C    4 S    C3C  C2C H1C1
CONECT      C3C    4 C1C  O2C H3C1 H3C2
CONECT      O2C    2 C3C HOC2
CONECT      C2C    4 C1C  O3C H2C1 H2C2
CONECT      O3C    2 C2C  C4C
CONECT      C4C    3 O3C  C9C  C5C
CONECT      C9C    3 C4C  C8C H9C1
CONECT      C8C    3 C9C  C7C H8C1
CONECT      C7C    3 C8C  C6C  N8C
CONECT      C6C    3 C7C  C5C H6C1
CONECT      C5C    3 C4C  C6C H5C1
CONECT      N8C    3 C7C  O8C  O9C
CONECT      O8C    1 N8C
CONECT      O9C    1 N8C
CONECT     H3A1    1 C2A
CONECT     HNA4    1 N4A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HOA6    1 O6A
CONECT     HOB6    1 O6B
CONECT     H5B1    1 C5B
CONECT     HN51    1 N5B
CONECT     HN52    1 N5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     HNB1    1 N1B
CONECT     H1C1    1 C1C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HOC2    1 O2C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H9C1    1 C9C
CONECT     H8C1    1 C8C
CONECT     H6C1    1 C6C
CONECT     H5C1    1 C5C
END   
HET    EPY             60
HETNAM     EPY 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
FORMUL      EPY    C19 H26 N4 O10 S1

RESIDUE   EPZ     75
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PB
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C2E
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1   O1B  O2B  O3A
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C1E    3 O1E  C2E  O2E
CONECT      O1E    2 C1E HO1E
CONECT      N1U    3 C1D  C2U  C6U
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    4 O3   C1E  C3E  H2E
CONECT      O2E    1 C1E
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    4 C2E  H3E H3EA H3EB
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PA   C5D
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT     HO1E    1 O1E
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2E    1 C2E
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT     H3EB    1 C3E
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     HN3U    1 N3U
END   
HET    EPZ             75
HETNAM     EPZ (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)
HETNAM   2 EPZ -{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   3 EPZ )-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydrox
HETNAM   4 EPZ y)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(
HETNAM   5 EPZ hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic ac
HETNAM   6 EPZ id
FORMUL      EPZ    C20 H31 N3 O19 P2

RESIDUE   EQ0     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   O6
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5''  H5'
CONECT      C8     3 N7   N9   H8
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C1'  C8
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     2 C6   H4
CONECT      OP1    1 P
CONECT      OP2    2 P    H5
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      H1     1 C1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H8     1 C8
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT     HO2'    1 O2'
CONECT      H2     1 O3'
CONECT      H4     1 O6
CONECT      H5     1 OP2
CONECT      OP3    2 P    H3
CONECT      H3     1 OP3
END   
HET    EQ0             39
HETNAM     EQ0 [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imida
HETNAM   2 EQ0 zo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]met
HETNAM   3 EQ0 hyl dihydrogen phosphate
FORMUL      EQ0    C11 H15 N4 O8 P

RESIDUE   EQ1     82
CONECT      PA     4 N1C  O1A  O2A  O5D
CONECT      PG     4 O1G  N2C  O2G  O5E
CONECT      C1C    3 N1C  N2C  N3C
CONECT      C1D    4 C2D  O4D  N9A  H1
CONECT      C1E    4 C2E  O4E  N9B  H2
CONECT      N1A    3 C2A  C6A  H3
CONECT      N1B    3 C2B  C6B  H4
CONECT      N1C    3 PA   C1C  C3C
CONECT      O1A    2 PA   H5
CONECT      O1G    2 PG   H6
CONECT      C2A    3 N1A  N2A  N3A
CONECT      C2B    3 N1B  N2B  N3B
CONECT      C2C    3 N2C  C3C  H7
CONECT      C2D    4 C1D  O2D  C3D  H8
CONECT      C2E    4 C1E  O2E  C3E  H9
CONECT      N2A    3 C2A  H10  H11
CONECT      N2B    3 C2B  H12  H13
CONECT      N2C    3 PG   C1C  C2C
CONECT      O2A    1 PA
CONECT      O2D    2 C2D  H14
CONECT      O2E    2 C2E  H15
CONECT      O2G    1 PG
CONECT      C3C    3 N1C  C2C  H16
CONECT      C3D    4 C2D  O3D  C4D  H17
CONECT      C3E    4 C2E  O3E  C4E  H18
CONECT      N3A    2 C2A  C4A
CONECT      N3B    2 C2B  C4B
CONECT      N3C    3 C1C  H19  H20
CONECT      O3D    2 C3D  H21
CONECT      O3E    2 C3E  H22
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    3 N3B  C5B  N9B
CONECT      C4D    4 C3D  O4D  C5D  H23
CONECT      C4E    4 C3E  O4E  C5E  H24
CONECT      O4D    2 C1D  C4D
CONECT      O4E    2 C1E  C4E
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    3 C4B  C6B  N7B
CONECT      C5D    4 C4D  O5D  H25  H26
CONECT      C5E    4 C4E  O5E  H27  H28
CONECT      O5D    2 PA   C5D
CONECT      O5E    2 PG   C5E
CONECT      C6A    3 N1A  C5A  O6A
CONECT      C6B    3 N1B  C5B  O6B
CONECT      O6A    1 C6A
CONECT      O6B    1 C6B
CONECT      N7A    2 C5A  C8A
CONECT      N7B    2 C5B  C8B
CONECT      C8A    3 N7A  N9A  H29
CONECT      C8B    3 N7B  N9B  H30
CONECT      N9A    3 C1D  C4A  C8A
CONECT      N9B    3 C1E  C4B  C8B
CONECT      H1     1 C1D
CONECT      H2     1 C1E
CONECT      H3     1 N1A
CONECT      H4     1 N1B
xxCONECT      H5     1 O1A
xxCONECT      H6     1 O1G
CONECT      H7     1 C2C
CONECT      H8     1 C2D
CONECT      H9     1 C2E
CONECT      H10    1 N2A
CONECT      H11    1 N2A
CONECT      H12    1 N2B
CONECT      H13    1 N2B
CONECT      H14    1 O2D
CONECT      H15    1 O2E
CONECT      H16    1 C3C
CONECT      H17    1 C3D
CONECT      H18    1 C3E
CONECT      H19    1 N3C
CONECT      H20    1 N3C
CONECT      H21    1 O3D
CONECT      H22    1 O3E
CONECT      H23    1 C4D
CONECT      H24    1 C4E
CONECT      H25    1 C5D
CONECT      H26    1 C5D
CONECT      H27    1 C5E
CONECT      H28    1 C5E
CONECT      H29    1 C8A
CONECT      H30    1 C8B
END   
HET    EQ1             82
HETNAM     EQ1 [2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-o
HETNAM   2 EQ1 xidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-
HETNAM   3 EQ1 2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]-[[(2~{R
HETNAM   4 EQ1 },3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-
HETNAM   5 EQ1 purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]phosph
HETNAM   6 EQ1 inic acid
FORMUL      EQ1    C23 H30 N13 O14 P2

RESIDUE   EQ2     29
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O1   C3
CONECT      O1     1 C2
CONECT      C3     3 C2   N1   C14
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   C5   C6
CONECT      C5     3 C4   O2   O3
CONECT      O2     2 C5   H4
CONECT      O3     1 C5
CONECT      C6     3 C4   C7   H5
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C8   C12  N2
CONECT      N2     3 C13  C14  H10
CONECT      C14    3 C3   C7   N2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 O2
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N2
END   
HET    EQ2             29
HETNAM     EQ2 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
FORMUL      EQ2    C14 H10 N2 O3

RESIDUE   EQ3     96
CONECT      C32    4 C1   H1   H2   H3
CONECT      C1     4 C32  C31  C2   C6
CONECT      C31    4 C1   H4   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C2   O3   C4   H9
CONECT      O3     2 C3   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     3 C4   C33  C6
CONECT      C33    4 C5   H13  H14  H15
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C7   C9   H17
CONECT      C9     3 C8   C34  C10
CONECT      C34    4 C9   H18  H19  H20
CONECT      C10    3 C9   C11  H21
CONECT      C11    3 C10  C12  H22
CONECT      C12    3 C11  C13  H23
CONECT      C13    3 C12  C35  C14
CONECT      C35    4 C13  H24  H25  H26
CONECT      C14    3 C13  C15  H27
CONECT      C15    3 C14  C16  H28
CONECT      C16    3 C15  C17  H29
CONECT      C17    3 C16  C18  H30
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18  H31  H32  H33
CONECT      C19    3 C18  C20  H34
CONECT      C20    3 C19  C21  H35
CONECT      C21    3 C20  C22  H36
CONECT      C22    3 C21  C37  C23
CONECT      C37    4 C22  H37  H38  H39
CONECT      C23    3 C22  C24  H40
CONECT      C24    3 C23  C25  H41
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C38  C27
CONECT      C38    4 C26  H42  H43  H44
CONECT      C27    3 C26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29  H45  H46
CONECT      C29    4 C28  C30  H47  H48
CONECT      C30    4 C25  C29  C40  C39
CONECT      C40    4 C30  H49  H50  H51
CONECT      C39    4 C30  H52  H53  H54
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C32
CONECT      H4     1 C31
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 O3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C33
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C35
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C36
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 C38
CONECT      H45    1 C28
CONECT      H46    1 C28
CONECT      H47    1 C29
CONECT      H48    1 C29
CONECT      H49    1 C40
CONECT      H50    1 C40
CONECT      H51    1 C40
CONECT      H52    1 C39
CONECT      H53    1 C39
CONECT      H54    1 C39
END   
HET    EQ3             96
HETSYN     EQ3 3'-Hydroxyechinenone; 3'-OH-Echinenone
HETNAM     EQ3 (3'R)-3'-hydroxy-beta,beta-caroten-4-one
FORMUL      EQ3    C40 H54 O2

RESIDUE   EQ4     46
CONECT      P1     4 O1   O2   O3   N6
CONECT      O1     2 P1   H1
CONECT      O2     1 P1
CONECT      C1     4 O3   C2   H2   H3
CONECT      O3     2 P1   C1
CONECT      C2     4 C1   O4   C3   H4
CONECT      O4     2 C2   C5
CONECT      C3     4 C2   O5   C4   H5
CONECT      O5     2 C3   H6
CONECT      C4     4 C3   O6   C5   H7
CONECT      O6     2 C4   H8
CONECT      C5     4 O4   C4   N5   H9
CONECT      N1     3 C6   C9   H10
CONECT      C6     3 N1   N2   N3
CONECT      N2     3 C6   H11  H12
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   C8   N5
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 N1   C8   O7
CONECT      O7     1 C9
CONECT      N4     2 C8   C10
CONECT      C10    3 N4   N5   H13
CONECT      N5     3 C5   C7   C10
CONECT      N6     3 P1   C11  C13
CONECT      C11    3 N6   C12  H14
CONECT      C12    3 C11  N7   H15
CONECT      N7     2 C12  C13
CONECT      C13    3 N6   N7   N8
CONECT      N8     3 C13  H16  H17
xxCONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O5
CONECT      H7     1 C4
CONECT      H8     1 O6
CONECT      H9     1 C5
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 N8
CONECT      H17    1 N8
END   
HET    EQ4             46
HETNAM     EQ4 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl
HETNAM   2 EQ4 ]guanosine
FORMUL      EQ4    C13 H17 N8 O7 P1

RESIDUE   EQ5     25
CONECT      C10    4 N09  C11 H101 H102
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  N09
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C03  C08 H071
CONECT      C08    3 C07  N09 H081
CONECT      N09    3 C10  C02  C08
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H011    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H1     1 O14
END   
HET    EQ5             25
HETNAM     EQ5 3-indol-1-ylpropanoic acid
FORMUL      EQ5    C11 H11 N1 O2

RESIDUE   EQ7     46
CONECT      C10    3 C09  C12  O11
CONECT      C13    4 C15  C12  C14  H1
CONECT      C15    4 C13  H2   H3   H4
CONECT      C20    3 C21  C26  N19
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C21  C23  H6
CONECT      C26    3 C20  C25 CL27
CONECT      C02    3 C03  C18 CL01
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  N28
CONECT      C06    3 C05  C07  C18
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C07  C16
CONECT      C12    4 C10  C13  H10  H11
CONECT      C14    4 C13  H12  H13  H14
CONECT      C16    3 C09  N17  N19
CONECT      C18    3 C02  C06  N17
CONECT      C23    3 C22  C25 CL24
CONECT      C25    3 C26  C23  H15
CONECT      N17    3 C16  C18  H9
CONECT      N19    3 C20  C16  H16
CONECT      N28    3 C05  O29  O30
CONECT      O08    1 C07
CONECT      O11    1 C10
CONECT      O29    1 N28
CONECT      O30    1 N28
CONECT     CL01    1 C02
CONECT     CL24    1 C23
CONECT     CL27    1 C26
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C25
CONECT      H16    1 N19
CONECT      H9     1 N17
END   
HET    EQ7             46
HETNAM     EQ7 8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutan
HETNAM   2 EQ7 oyl)-5-nitroquinolin-4(1H)-one
FORMUL      EQ7    C20 H16 Cl3 N3 O4

RESIDUE   EQ8     54
CONECT      C04    3 C05  C14  N02
CONECT      C05    3 C04  C11  S06
CONECT      C07    3 N08  N19  S06
CONECT      C09    3 C11  N08  O10
CONECT      C11    3 C05  C09  C12
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C04  C13 H141
CONECT      C15    4 C13  F16  F17  F18
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      C23    4 C24  N22 H232 H231
CONECT      C24    4 C23  N19 H242 H241
CONECT      C28    4 C29  C33  S25 H281
CONECT      C29    4 C28  C30 H292 H291
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H332 H331
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      N02    3 C04  O03  H1
CONECT      N08    2 C07  C09
CONECT      N19    3 C07  C20  C24
CONECT      N22    3 C21  C23  S25
CONECT      O03    1 N02
CONECT      O10    1 C09
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      S06    2 C05  C07
CONECT      S25    4 C28  N22  O26  O27
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT      H1     1 N02
END   
HET    EQ8             54
HETNAM     EQ8 [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene
HETNAM   2 EQ8 -6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylide
HETNAM   3 EQ8 ne-azanium
FORMUL      EQ8    C19 H22 F3 N4 O4 S2 1+

RESIDUE   EQ9     57
CONECT      C15    3 C14  C19  H20
CONECT      C16    3 C17  C14  H21
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  C19  C20
CONECT      C13    4 C12  O1   H19  H18
CONECT      C7     4 N2   C8   H4   H5
CONECT      C6     3 N2   N3   O3
CONECT      N2     3 C7   C6   C4
CONECT      C10    4 C9   C11  H12  H13
CONECT      C9     4 C10  N3   H10  H11
CONECT      C8     4 C7   N3   H7   H6
CONECT      C2     3 N1   C3   H1
CONECT      C1     3 N1   C5   N4
CONECT      N1     2 C2   C1
CONECT      C5     3 C1   C4   H3
CONECT      C4     3 N2   C5   C3
CONECT      C3     3 C2   C4   H2
CONECT      C22    4 C21  H25  H24  H26
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C13  C11  H16  H17
CONECT      C14    3 C15  C16  O1
CONECT      C19    3 C15  C18  H23
CONECT      C20    3 C18  N5   N6
CONECT      C21    3 C22  N6   O2
CONECT      N3     3 C6   C9   C8
CONECT      N4     3 C1   H9   H8
CONECT      N5     2 C20  O2
CONECT      N6     2 C20  C21
CONECT      O1     2 C13  C14
CONECT      O2     2 C21  N5
CONECT      O3     1 C6
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H19    1 C13
CONECT      H18    1 C13
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H7     1 C8
CONECT      H6     1 C8
CONECT      H1     1 C2
CONECT      H3     1 C5
CONECT      H2     1 C3
CONECT      H25    1 C22
CONECT      H24    1 C22
CONECT      H26    1 C22
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H23    1 C19
CONECT      H9     1 N4
CONECT      H8     1 N4
END   
HET    EQ9             57
HETNAM     EQ9 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadia
HETNAM   2 EQ9 zol-3-yl)phenoxy]pentyl]imidazolidin-2-one
FORMUL      EQ9    C22 H26 N6 O3

RESIDUE   EQA     22
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C06  O05
CONECT      C06    3 C04  C07  H3
CONECT      C07    3 C06  C09  O08
CONECT      C09    3 C10  C07  C14
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C13  C11  H7
CONECT      C14    3 C13  C09  F15
CONECT      F15    1 C14
CONECT      O01    1 C02
CONECT      O03    2 C02  H8
CONECT      O05    2 C04  H4
CONECT      O08    1 C07
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C06
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 O03
CONECT      H4     1 O05
END   
HET    EQA             22
HETNAM     EQA (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
FORMUL      EQA    C10 H7 F1 O4

RESIDUE   EQB     72
CONECT      C4     4 C5   C1   C9   H1
CONECT      C5     4 C4   C6   C7   H2
CONECT      C6     4 C5   H3   H4   H5
CONECT      C7     4 C5   C8   H6   H7
CONECT      C8     4 C7   H8   H9   H10
CONECT      C15    4 C17  C14  C16  H11
CONECT      C17    4 C15  H12  H13  H14
CONECT      C21    4 C22  N20  C25  H15
CONECT      C22    4 C21  C24  C23  H16
CONECT      C24    4 C22  H17  H18  H19
CONECT      C28    4 O27  C29  H20  H21
CONECT      C1     3 C4   O3   OXT
CONECT      O3     1 C1
CONECT      C9     4 C4   O10  C11  H23
CONECT      O10    2 C9   H24
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H25
CONECT      C14    4 C15  N13  C18  H26
CONECT      C16    4 C15  H27  H28  H29
CONECT      C18    3 C14  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H30
CONECT      C23    4 C22  H31  H32  H33
CONECT      C25    3 C21  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C28  C25
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C30  C32  H35
CONECT      C32    3 C31  C33  H36
CONECT      C33    3 C32  C34  H37
CONECT      C34    3 C29  C33  H38
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H23    1 C9
CONECT      H24    1 O10
CONECT      H25    1 N13
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 N20
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C30
CONECT      H35    1 C31
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    EQB             72
HETSYN     EQB Cystargolide B Derivative
HETNAM     EQB (2~{S},3~{S})-3-methyl-2-[(1~{R})-2-[[(2~{S})-3-methyl-
HETNAM   2 EQB 1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-bu
HETNAM   3 EQB tan-2-yl] amino]-1-oxidanylidene-butan-2-yl]amino]-1-ox
HETNAM   4 EQB idanyl-2-oxidanylidene-ethyl]pentanoic acid
FORMUL      EQB    C25 H38 N2 O7

RESIDUE   EQC     51
CONECT      C4     3 C3   O1   O6
CONECT      C14    3 C7   C15  H1
CONECT      C5     4 C8   C2   H2   H3
CONECT      C6     4 C7   C3   H4   H5
CONECT      C11    3 C10  C12  O3
CONECT      C7     3 C14  C6   C18
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   O2
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      C3     4 C4   C6   C2   H9
CONECT      C1     4 C2   O1   H10  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  O5
CONECT      C17    3 C16  C18  O4
CONECT      C18    3 C7   C17  H13
CONECT      C19    4 O2   H14  H15  H16
CONECT      C2     4 C5   C3   C1   H17
CONECT      C20    4 O3   H18  H19  H20
CONECT      C21    4 O4   H21  H22  H23
CONECT      O1     2 C4   C1
CONECT      O2     2 C10  C19
CONECT      O3     2 C11  C20
CONECT      O4     2 C17  C21
CONECT      O5     2 C16  H24
CONECT      O6     1 C4
CONECT      H1     1 C14
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 O5
END   
HET    EQC             51
HETSYN     EQC (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4
HETSYN   2 EQC -oxidanyl-phenyl)methyl]oxolan-2-one
HETNAM     EQC Arctigenin
FORMUL      EQC    C21 H24 O6

RESIDUE   EQD     40
CONECT      CAB    3 CAC  CAW  CLB
CONECT      CAC    3 CAB  CAD  CAR
CONECT      CAD    4 CAC  CAE  H1   H2
CONECT      CAE    4 CAD  CAF  H3   H4
CONECT      CAF    3 CAE  NAG  NAJ
CONECT      CAH    3 CAI  NAG  H5
CONECT      CAI    3 CAH  NAJ  H6
CONECT      CAK    4 CAL  NAJ  H7   H8
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H9
CONECT      CAN    3 CAM  CAO  H10
CONECT      CAO    3 CAN  CAP  H11
CONECT      CAP    3 CAO  CAQ  H12
CONECT      CAQ    3 CAL  CAP  H13
CONECT      CAR    3 CAC  CAT  CLR
CONECT      CAT    3 CAR  CAV  OAU
CONECT      CAV    3 CAT  CAW  H14
CONECT      CAW    3 CAB  CAV  OAX
CONECT      NAG    2 CAF  CAH
CONECT      NAJ    3 CAF  CAI  CAK
CONECT      OAU    2 CAT  H15
CONECT      OAX    2 CAW  H16
CONECT      CLB    1 CAB
CONECT      CLR    1 CAR
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAM
CONECT      H10    1 CAN
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAQ
CONECT      H14    1 CAV
CONECT      H15    1 OAU
CONECT      H16    1 OAX
END   
HET    EQD             40
HETNAM     EQD 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenz
HETNAM   2 EQD ene-1,3-diol
FORMUL      EQD    C18 H16 Cl2 N2 O2

RESIDUE   EQE     69
CONECT      C4     4 C5   C1   C9   H1
CONECT      C5     4 C4   C6   C7   H2
CONECT      C6     4 C5   H3   H4   H5
CONECT      C7     4 C5   H6   H7   H8
CONECT      C15    4 C17  C14  C16  H9
CONECT      C17    4 C15  H10  H11  H12
CONECT      C21    4 C22  N20  C25  H13
CONECT      C22    4 C21  C24  C23  H14
CONECT      C24    4 C22  H15  H16  H17
CONECT      C28    4 O27  C61  H18  H19
CONECT      C1     3 C4   O3   OXT
CONECT      O3     1 C1
CONECT      C9     4 C4   O10  C11  H21
CONECT      O10    2 C9   H22
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H23
CONECT      C14    4 C15  N13  C18  H24
CONECT      C16    4 C15  H25  H26  H27
CONECT      C18    3 C14  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C21  C18  H28
CONECT      C23    4 C22  H29  H30  H31
CONECT      C25    3 C21  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C28  C25
CONECT      C61    3 C28  C62  C66
CONECT      C62    3 C61  C63  H32
CONECT      C63    3 C62  C64  H33
CONECT      C64    3 C63  C65  H34
CONECT      C65    3 C64  C66  H35
CONECT      C66    3 C61  C65  H36
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H21    1 C9
CONECT      H22    1 O10
CONECT      H23    1 N13
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 N20
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C62
CONECT      H33    1 C63
CONECT      H34    1 C64
CONECT      H35    1 C65
CONECT      H36    1 C66
CONECT      OXT    2 C1   H20
CONECT      H20    1 OXT
END   
HET    EQE             69
HETNAM     EQE (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl
HETNAM   2 EQE -1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-ox
HETNAM   3 EQE idanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanyliden
HETNAM   4 EQE e-2-propan-2-yl-butanoic acid
FORMUL      EQE    C24 H36 N2 O7

RESIDUE   EQF     32
CONECT      F3     1 C12
CONECT      C12    4 F3   F1   F2   C2
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      C2     3 C12  C1   C3
CONECT      C1     3 C2   CL   N1
CONECT      CL     1 C1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   N2
CONECT      N1     2 C1   C5
CONECT      N2     3 C5   N3   H3
CONECT      N3     3 N2   C9   C6
CONECT      C9     3 N3   O1   C8
CONECT      O1     1 C9
CONECT      C8     4 C9   C11  C7   H4
CONECT      C11    4 C8   H5   H6   H7
CONECT      C7     4 C8   C10  C6   H8
CONECT      C10    4 C7   H9   H10  H11
CONECT      C6     3 N3   C7   O2
CONECT      O2     1 C6
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N2
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
END   
HET    EQF             32
HETNAM     EQF (3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridi
HETNAM   2 EQF n-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione
FORMUL      EQF    C12 H11 Cl1 F3 N3 O2

RESIDUE   EQG    106
CONECT      C42    3 O51  O43  N41
CONECT      O51    1 C42
CONECT      O43    2 C42  C44
CONECT      C44    4 O43  C45 H441 H442
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 C45  C47 H461
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C45  C49 H501
CONECT      N41    3 C42  C33 H411
CONECT      C33    4 N41  C34  C02 H331
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      C02    3 C33  O01  N03
CONECT      O36    2 C35  N37
CONECT      N37    3 O36  C38 H371
CONECT      C38    3 N37  N39  N40
CONECT      N39    2 C38 H391
CONECT      N40    3 C38  H1  H401
CONECT      O01    1 C02
CONECT      N03    3 C02  C04 H031
CONECT      C04    4 N03  C11  C05 H041
CONECT      C11    3 C04  O32  N12
CONECT      O32    1 C11
CONECT      C05    4 C04  C10  C06 H051
CONECT      C10    4 C05  C09 H101 H102
CONECT      C09    4 C10  C08 H091 H092
CONECT      C08    4 C09  C07 H081 H082
CONECT      C07    4 C08  C06 H071 H072
CONECT      C06    4 C05  C07 H061 H062
CONECT      N12    3 C11  C13 H121
CONECT      C13    4 N12  C28  C14 H131
CONECT      C28    4 C13  C29 H281 H282
CONECT      C29    4 C28  C30  C31 H291
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C14    4 C13  O15  C16 H141
CONECT      O15    2 C14 H151
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    3 C16  O27  N18
CONECT      O27    1 C17
CONECT      C21    3 C22  C26  C20
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 C17  C19 H181
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H411    1 N41
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 N37
CONECT     H391    1 N39
CONECT      H1     1 N40
CONECT     H401    1 N40
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H141    1 C14
CONECT     H151    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 N18
END   
HET    EQG            106
HETNAM     EQG benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hy
HETNAM   2 EQG droxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-pheny
HETNAM   3 EQG l-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
FORMUL      EQG    C37 H55 N7 O7

RESIDUE   EQH     45
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  C15
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  N14
CONECT      C06    3 C05  S07  C10
CONECT      S07    2 C06  C08
CONECT      C08    3 S07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C06  C09  C11
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      N14    2 C05  C15
CONECT      C15    3 C02  N14  C16
CONECT      C16    4 C15  C17  C24  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    3 C19  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  H22
CONECT      C23    4 C19  C24 H231 H232
CONECT      C24    4 C16  C23 H241 H242
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 C04
CONECT      H08    1 C08
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H22    1 O22
CONECT      H11    1 C11
CONECT      H09    1 C09
END   
HET    EQH             45
HETNAM     EQH cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-
HETNAM   2 EQH yl]cyclohexanecarboxylic acid
FORMUL      EQH    C18 H21 N3 O2 S1

RESIDUE   EQI     40
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   C11  H10 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    4 C4   C12  C19 H131
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      O26    1 C26
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    EQI             40
HETNAM     EQI EQUILIN
FORMUL      EQI    C18 H20 O2

RESIDUE   EQJ     49
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C26  N03
CONECT      C04    3 C05  N03 H041
CONECT      C05    3 C04  C06  C12
CONECT      C06    4 C05  O07 H062 H061
CONECT      C12    3 C05  C13  C26
CONECT      C13    3 C12  N14 H131
CONECT      C15    4 C16  C23  N14 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  N19 H181 H182
CONECT      C20    3 N19  N21  N22
CONECT      C23    3 C15  O24  O25
CONECT      C26    3 C02  C12  O27
CONECT      N03    2 C02  C04
CONECT      N14    2 C13  C15
CONECT      N19    3 C18  C20 H191
CONECT      N21    2 C20 H211
CONECT      N22    3 C20 H221  H1
CONECT      O07    2 C06  P08
CONECT      O09    2 P08  H2
CONECT      O10    1 P08
CONECT      O11    2 P08  H3
CONECT      O24    1 C23
CONECT      O25    2 C23  H4
CONECT      O27    2 C26 H271
CONECT      P08    4 O07  O09  O10  O11
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H211    1 N21
CONECT     H221    1 N22
CONECT      H1     1 N22
xxCONECT      H2     1 O09
xxCONECT      H3     1 O11
CONECT      H4     1 O25
CONECT     H271    1 O27
END   
HET    EQJ             49
HETNAM     EQJ (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]p
HETNAM   2 EQJ yridin-4-yl}methylidene)-L-arginine
FORMUL      EQJ    C14 H22 N5 O7 P1

RESIDUE   EQK     50
CONECT      N12    2 C29  C31
CONECT      C15    3 C17  C14  N08
CONECT      C17    3 C15  C16  H1
CONECT      C20    3 C22  C16  S01
CONECT      C21    3 C24  C16  H3
CONECT      C22    3 C20  C26  N09
CONECT      C24    3 C21  N08  H4
CONECT      C26    4 C22  F02  F03  F04
CONECT      C28    3 C27  C29  C30
CONECT      C14    4 C15  C18  C19  C23
CONECT      C16    3 C17  C20  C21
CONECT      C18    4 C14  H5   H6   H7
CONECT      C19    4 C14  H8   H9   H10
CONECT      C23    2 C14  N11
CONECT      C25    3 N09  N10  S01
CONECT      C27    3 C28  N10  O07
CONECT      C29    3 N12  C28  O05
CONECT      C30    3 C28  N13  O06
CONECT      C31    3 N12  N13  H11
CONECT      C32    4 O05  H12  H13  H14
CONECT      C33    4 O06  H15  H16  H17
CONECT      F02    1 C26
CONECT      F03    1 C26
CONECT      F04    1 C26
CONECT      N08    2 C15  C24
CONECT      N09    2 C22  C25
CONECT      N10    3 C25  C27  H2
CONECT      N11    1 C23
CONECT      N13    2 C30  C31
CONECT      O05    2 C29  C32
CONECT      O06    2 C30  C33
CONECT      O07    1 C27
CONECT      S01    2 C20  C25
CONECT      H1     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H2     1 N10
END   
HET    EQK             50
HETNAM     EQK N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluorom
HETNAM   2 EQK ethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-car
HETNAM   3 EQK boxamide
FORMUL      EQK    C20 H17 F3 N6 O3 S

RESIDUE   EQL     28
CONECT      C4     3 C5   C11  C3
CONECT      C14    3 C10  O4   O6
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C10  C1
CONECT      C11    3 C4   N1   O1
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C14  C6   C9
CONECT      C12    3 C7   N1   O2
CONECT      C13    3 C1   O3   O5
CONECT      N1     3 C11  C12  H3
CONECT      C3     3 C4   C2   H4
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C3   C1   H5
CONECT      O1     1 C11
CONECT      O2     1 C12
CONECT      O3     1 C13
CONECT      O4     2 C14  H6
CONECT      O5     2 C13  H7
CONECT      O6     1 C14
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 O4
CONECT      H7     1 O5
END   
HET    EQL             28
HETNAM     EQL 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarbo
HETNAM   2 EQL xylic acid
FORMUL      EQL    C14 H7 N1 O6

RESIDUE   EQM    100
CONECT      BR     1 C22
CONECT      C1     4 O1   C2   C7   C25
CONECT      N1     3 C2   C3   HN1
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N1   O2
CONECT      N2     3 N3   C9   C10
CONECT      O2     1 C2
CONECT      C3     4 N1   C4   C34  H3
CONECT      N3     3 N2   C12  HN3
CONECT      O3     1 C12
CONECT      C4     4 C3   C5   C6   C35
CONECT      N4     3 C13  C18  HN4
CONECT      O4     1 C18
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      N5     3 C34  C37  HN5
CONECT      O5     2 C18  C19
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      O6     1 C34
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N2   C8   H9   H9A
CONECT      C10    4 N2   C11  H10 H10A
CONECT      C11    3 C10  C20  C24
CONECT      C12    3 N3   O3   C13
CONECT      C13    4 N4   C12  C14  H13
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C18    3 N4   O4   O5
CONECT      C19    4 O5   H19 H19A H19B
CONECT      C20    3 C11  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 BR   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C11  C23  H24
CONECT      C25    4 C1   C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C33    3 C36  H33 H33A
CONECT      C34    3 C3   N5   O6
CONECT      C35    4 C4   H35 H35A H35B
CONECT      C36    3 C33  C37  H36
CONECT      C37    4 N5   C36  H37 H37A
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
END   
HET    EQM            100
HETNAM     EQM methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[
HETNAM   2 EQM [(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)
HETNAM   3 EQM butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylm
HETNAM   4 EQM ethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-b
HETNAM   5 EQM utan-2-yl]carbamate
FORMUL      EQM    C36 H52 Br1 N5 O6

RESIDUE   EQN     51
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAD    4 CAZ  HAD HADA HADB
CONECT      OAE    1 CAR
CONECT      OAF    1 CAS
CONECT      OAG    2 CAR  H25
CONECT      CAH    3 CAJ  CAT  HAH
CONECT      CAI    3 CAK  CAT  HAI
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAK    3 CAI  CAU  HAK
CONECT      CAL    3 CAM  CAV  HAL
CONECT      CAM    3 CAL  CAW  HAM
CONECT      CAN    3 CAV  CAX  HAN
CONECT      CAO    4 CAP  CAY  HAO HAOA
CONECT      CAP    4 CAO  CAZ  HAP HAPA
CONECT      NAQ    3 CAS  CAT HNAQ
CONECT      CAR    3 OAE  OAG  CAU
CONECT      CAS    3 OAF  NAQ  CAV
CONECT      CAT    3 CAH  CAI  NAQ
CONECT      CAU    3 CAJ  CAK  CAR
CONECT      CAV    3 CAL  CAN  CAS
CONECT      CAW    3 CAM  CAX  CAZ
CONECT      CAX    3 CAN  CAW  CAY
CONECT      CAY    4 CAA  CAB  CAO  CAX
CONECT      CAZ    4 CAC  CAD  CAP  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT      H25    1 OAG
END   
HET    EQN             51
HETNAM     EQN 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2
HETNAM   2 EQN -yl)carbonyl]amino}benzoic acid
FORMUL      EQN    C22 H25 N1 O3

RESIDUE   EQO     55
CONECT      CAA    4 CBE  HAA HAAA HAAB
CONECT      CAB    4 CBE  HAB HABA HABB
CONECT      OAC    1 CAW
CONECT      OAD    2 CAW  H24
CONECT      CAE    2 CAF  CAX
CONECT      CAF    2 CAE  CAY
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBA  HAH
CONECT      CAI    3 CAV  CAX  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CAY  HAM
CONECT      CAN    3 CAL  CAY  HAN
CONECT      CAO    3 CAR  CAZ  HAO
CONECT      CAP    3 CAS  CAZ  HAP
CONECT      CAQ    3 CAT  CBA  HAQ
CONECT      CAR    3 CAO  CBB  HAR
CONECT      CAS    3 CAP  CBB  HAS
CONECT      CAT    3 CAQ  CBD  HAT
CONECT      CAU    3 CBA  CBC  HAU
CONECT      CAV    4 CAI  CBE  HAV HAVA
CONECT      CAW    3 OAC  OAD  CBB
CONECT      CAX    3 CAE  CAI  CBC
CONECT      CAY    3 CAF  CAM  CAN
CONECT      CAZ    3 CAG  CAO  CAP
CONECT      CBA    3 CAH  CAQ  CAU
CONECT      CBB    3 CAR  CAS  CAW
CONECT      CBC    3 CAU  CAX  CBD
CONECT      CBD    3 CAT  CBC  CBE
CONECT      CBE    4 CAA  CAB  CAV  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      H24    1 OAD
END   
HET    EQO             55
HETNAM     EQO 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronap
HETNAM   2 EQO hthalen-2-yl]ethenyl}benzoic acid
FORMUL      EQO    C29 H24 O2

RESIDUE   EQP     41
CONECT      P1     4 C2   O1P  O2P  O3P
CONECT      C2     4 P1   C3   O6   H2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H113 H112
CONECT      N5     3 C5   C10  HN5
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      HN5    1 N5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    EQP             41
HETSYN     EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OC
HETSYN   2 EQP TOPYRANOSYL)PHOSPHONIC ACID
HETNAM     EQP (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-
HETNAM   2 EQP glycero-D-galacto-octitol
FORMUL      EQP    C10 H20 N1 O9 P1

RESIDUE   EQQ     75
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  C06
CONECT      C04    3 C03  C05  C54
CONECT      C05    3 C04  C08  H1
CONECT      C06    3 C03  C07  H2
CONECT      C07    3 C06  C08  N09
CONECT      C08    3 C05  C07  N12
CONECT      C10    3 C11  C13  N09
CONECT      C11    3 C10  C20  N12
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  N17  H5
CONECT      C18    3 C13  C19  N17
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C11  C19  C25
CONECT      C23    3 C24  N22  H6
CONECT      C24    3 C23  C25  H7
CONECT      C25    3 C20  C24  H8
CONECT      C27    3 C28  N26  H9
CONECT      C28    3 C27  N29  H10
CONECT      C30    3 C31  C38  N26
CONECT      C31    3 C30  C32  N29
CONECT      C32    3 C31  C33  H11
CONECT      C33    3 C32  C34  H12
CONECT      C34    3 C33  C38  N35
CONECT      C36    3 C37  N35  H13
CONECT      C37    3 C36  N39  H14
CONECT      C38    3 C30  C34  N39
CONECT      C41    3 C42  N40  H15
CONECT      C42    3 C41  N43  H16
CONECT      C44    3 C45  C46  N43
CONECT      C45    3 C44  C49  N40
CONECT      C46    3 C44  C47  H17
CONECT      C47    3 C46  C48  H18
CONECT      C48    3 C47  C49  N51
CONECT      C49    3 C45  C48  N50
CONECT      C52    3 C53  N51  H19
CONECT      C53    3 C52  N50  H20
CONECT      C54    2 C04  N55
CONECT      N09    2 C07  C10
CONECT      N12    2 C08  C11
CONECT      N17    3 C16  C18  RU
CONECT      N22    3 C19  C23  RU
CONECT      N26    3 C27  C30  RU
CONECT      N29    2 C28  C31
CONECT      N35    2 C34  C36
CONECT      N39    3 C37  C38  RU
CONECT      N40    3 C41  C45  RU
CONECT      N43    2 C42  C44
CONECT      N50    3 C49  C53  RU
CONECT      N51    2 C48  C52
CONECT      N55    1 C54
CONECT      H1     1 C05
CONECT      H2     1 C06
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C32
CONECT      H12    1 C33
CONECT      H13    1 C36
CONECT      H14    1 C37
CONECT      H15    1 C41
CONECT      H16    1 C42
CONECT      H17    1 C46
CONECT      H18    1 C47
CONECT      H19    1 C52
CONECT      H20    1 C53
END   
HET    EQQ             75
HETNAM     EQQ Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-d
HETNAM   2 EQQ ipyridophenazine)
FORMUL      EQQ    C40 H20 N14 Ru1

RESIDUE   EQR     35
CONECT      C4     3 C5   C1   H1
CONECT      C14    3 C13  O4   O5
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C7     3 C6   C2   H6
CONECT      C8     3 C9   N3   O3
CONECT      C9     3 C8   C10  N4
CONECT      C10    4 C11  C9   H7   H8
CONECT      C12    3 C11  O1   O2
CONECT      C13    4 C14  N1   H9   H10
CONECT      N1     3 C13  C3   C2
CONECT      N2     3 C3   C1   N4
CONECT      C3     3 N1   N2   N3
CONECT      N3     2 C8   C3
CONECT      C1     3 C4   N2   C2
CONECT      C2     3 C7   N1   C1
CONECT      N4     2 C9   N2
CONECT      O1     1 C12
CONECT      O2     2 C12  H12
CONECT      O3     1 C8
CONECT      O4     1 C14
CONECT      O5     2 C14  H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H12    1 O2
CONECT      H13    1 O5
END   
HET    EQR             35
HETNAM     EQR 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]tria
HETNAM   2 EQR zino[2,3-a]benzimidazol-2-yl]propanoic acid
FORMUL      EQR    C14 H12 N4 O5

RESIDUE   EQS     74
CONECT      C12    4 C17  C13  N11  H1
CONECT      C15    4 C14  H2   H3   H4
CONECT      C17    3 C12  N18  O29
CONECT      C20    4 C21  C19  H5   H6
CONECT      C21    4 C20  C22  C25  H7
CONECT      C22    3 C21  N23  O26
CONECT      C24    4 C25  N23  H8   H36
CONECT      C25    4 C21  C24  H9   H37
CONECT      C27    4 SG   C19  O28  H10
CONECT      C31    4 C06  C08  H11  H12
CONECT      C16    4 C14  H13  H14  H15
CONECT      SG     4 C27  O1   O3   O2
CONECT      C02    2 N01  N03
CONECT      C04    4 C05  N03  H16  H17
CONECT      C05    4 C04  C06  H18  H19
CONECT      C07    4 C06  C08  H20  H21
CONECT      O09    2 C10  C08
CONECT      C10    3 O09  N11  O30
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C15  C16  C13  H24
CONECT      C19    4 C20  C27  N18  H25
CONECT      C06    4 C31  C05  C07  C32
CONECT      C08    4 C31  C07  O09  H26
CONECT      C32    4 C06  C33  H27  H28
CONECT      C33    4 C32  N03  H29  H30
CONECT      N01    1 C02
CONECT      N03    3 C02  C04  C33
CONECT      N11    3 C12  C10  H31
CONECT      N18    3 C17  C19  H32
CONECT      N23    3 C22  C24  H33
CONECT      O26    1 C22
CONECT      O28    2 C27  H34
CONECT      O29    1 C17
CONECT      O30    1 C10
CONECT      O1     2 SG   H35
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C04
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C19
CONECT      H26    1 C08
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 N11
CONECT      H32    1 N18
CONECT      H33    1 N23
CONECT      H34    1 O28
CONECT      H35    1 O1
CONECT      O3     1 SG
CONECT      O2     1 SG
CONECT      H36    1 C24
CONECT      H37    1 C25
END   
HET    EQS             74
HETNAM     EQS (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]
HETNAM   2 EQS carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrol
HETNAM   3 EQS idin-3-yl]propane-1-sulfonic acid
FORMUL      EQS    C23 H37 N5 O8 S1

RESIDUE   EQT     17
CONECT      C2     3 C11  N1   N3
CONECT      N4     3 C5   N3   H12
CONECT      C5     3 N4   C6   C11
CONECT      C6     3 C5   C7   H15
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C7   C9   H17
CONECT      C11    3 C2   C5   C9
CONECT      N1     3 C2   H14  H13
CONECT      N3     2 C2   N4
CONECT      C9     3 C8   C11  CL1
CONECT      CL1    1 C9
CONECT      H12    1 N4
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H14    1 N1
CONECT      H13    1 N1
END   
HET    EQT             17
HETNAM     EQT 4-chloranyl-1~{H}-indazol-3-amine
FORMUL      EQT    C7 H6 Cl1 N3

RESIDUE   EQU     38
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C4   C12  C19
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      O26    1 C26
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    EQU             38
HETNAM     EQU EQUILENIN
FORMUL      EQU    C18 H18 O2

RESIDUE   EQV     50
CONECT      C01    4 C02  H1A  H2A  H3A
CONECT      C02    4 C01  C03  C2   H4
CONECT      C03    4 C02  C04  O26  H5A
CONECT      C04    4 C03  C3   H6   H7
CONECT      C3     4 C04  C2   C4   H3
CONECT      C2     4 C02  C3   C1   H2
CONECT      C1     4 C2   O5   O1   H1
CONECT      O5     2 C1   C5
CONECT      C5     3 O5   C4   H5
CONECT      C4     3 C3   C5   C11
CONECT      C11    3 C4   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H16
CONECT      O1     2 C1   C15
CONECT      C15    4 O1   C16  O20  H17
CONECT      C16    4 C15  C17  O25  H18
CONECT      C17    4 C16  C18  O24  H19
CONECT      C18    4 C17  C19  O23  H20
CONECT      C19    4 C18  O20  C21  H21
CONECT      O20    2 C15  C19
CONECT      C21    4 C19  O22  H22  H23
CONECT      O22    2 C21  H24
CONECT      O23    2 C18  H25
CONECT      O24    2 C17  H26
CONECT      O25    2 C16  H27
CONECT      O26    2 C03  H28
CONECT      H1A    1 C01
CONECT      H2A    1 C01
CONECT      H3A    1 C01
CONECT      H4     1 C02
CONECT      H5A    1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H16    1 O13
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 O22
CONECT      H25    1 O23
CONECT      H26    1 O24
CONECT      H27    1 O25
CONECT      H28    1 O26
END   
HET    EQV             50
HETSYN     EQV (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydro
HETSYN   2 EQV xy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4
HETSYN   3 EQV -carboxyl  ic acid
HETNAM     EQV Loganic acid
FORMUL      EQV    C16 H24 O10

RESIDUE   EQW     26
CONECT      C2     3 C3   C14  CL1
CONECT      C3     3 C2   N4   H15
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N13
CONECT      C7     4 C8   C12  N6   H17
CONECT      C8     4 C7   C9   H18  H19
CONECT      C11    4 C12  O10  H23  H22
CONECT      C12    4 C7   C11  H24  H25
CONECT      C14    3 C2   N13  H26
CONECT      CL1    1 C2
CONECT      N6     3 C5   C7   H16
CONECT      C9     4 C8   O10  H20  H21
CONECT      O10    2 C11  C9
CONECT      N13    2 C5   C14
CONECT      H15    1 C3
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H23    1 C11
CONECT      H22    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C14
CONECT      H16    1 N6
CONECT      H20    1 C9
CONECT      H21    1 C9
END   
HET    EQW             26
HETNAM     EQW 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine
FORMUL      EQW    C9 H12 Cl1 N3 O1

RESIDUE   EQX     37
CONECT      C4     3 C5   C7   C3
CONECT      C14    3 C13  O1   O2
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C12  N6   O3
CONECT      C7     3 C4   N1   N3
CONECT      C8     3 N1   N2   N5
CONECT      C9     3 C10  N3   N4
CONECT      C10    4 C9   H2   H3   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C14  C12  H7   H8
CONECT      N1     3 C7   C8   N4
CONECT      N2     2 C5   C8
CONECT      C3     3 C4   C2   H9
CONECT      N3     2 C7   C9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C3   C1   H11
CONECT      N4     2 C9   N1
CONECT      N5     3 C8   N6   H12
CONECT      N6     3 C11  N5   H13
CONECT      O1     1 C14
CONECT      O2     2 C14  H14
CONECT      O3     1 C11
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N5
CONECT      H13    1 N6
CONECT      H14    1 O2
END   
HET    EQX             37
HETNAM     EQX 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hy
HETNAM   2 EQX drazinyl]-4-oxidanylidene-butanoic acid
FORMUL      EQX    C14 H14 N6 O3

RESIDUE   EQY     38
CONECT      C10    3 N09  N11  H1
CONECT      C13    3 C05  C14  N12
CONECT      C23    3 C24  C22  H2
CONECT      C27    3 C22  N26  H3
CONECT      C25    3 C24  N26  H4
CONECT      C24    3 C23  C25  H5
CONECT      C01    4 O02  H6   H7   H8
CONECT      C03    3 C05  O02  O04
CONECT      C05    3 C13  C03  C06
CONECT      C06    3 C05  C22  N07
CONECT      C08    3 N07  N09  N12
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C18  F17
CONECT      C18    3 C16  C19  H10
CONECT      C19    3 C18  C21  F20
CONECT      C21    3 C14  C19  H11
CONECT      C22    3 C23  C27  C06
CONECT      F17    1 C16
CONECT      F20    1 C19
CONECT      N07    2 C06  C08
CONECT      N09    2 C10  C08
CONECT      N11    2 C10  N12
CONECT      N12    3 C13  C08  N11
CONECT      N26    2 C27  C25
CONECT      O02    2 C01  C03
CONECT      O04    1 C03
CONECT      H1     1 C10
CONECT      H2     1 C23
CONECT      H3     1 C27
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C21
END   
HET    EQY             38
HETNAM     EQY methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]tr
HETNAM   2 EQY iazolo[1,5-a]pyrimidine-6-carboxylate
FORMUL      EQY    C18 H11 F2 N5 O2

RESIDUE   EQZ     51
CONECT      C1     4 O2   H31  H30  H29
CONECT      C3     4 O2   C4   H32  H33
CONECT      C6     4 C7   N5   H36  H37
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H38
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H40
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  N5   O14
CONECT      C15    3 C10  C27  N16
CONECT      N18    3 C19  C17  H41
CONECT      C19    4 N18  C24  C20  H42
CONECT      C21    4 C20  O22  H45  H46
CONECT      C23    4 C24  O22  H48  H47
CONECT      C24    4 C19  C23  H49  H50
CONECT      C26    3 C27  N25  H51
CONECT      C27    3 C15  C26  CL1
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   N5   H34  H35
CONECT      N5     3 C6   C13  C4
CONECT      C9     3 C8   C10  H39
CONECT      O14    1 C13
CONECT      N16    2 C15  C17
CONECT      C17    3 N18  N16  N25
CONECT      C20    4 C19  C21  H43  H44
CONECT      O22    2 C21  C23
CONECT      N25    2 C26  C17
CONECT      CL1    1 C27
CONECT      H31    1 C1
CONECT      H30    1 C1
CONECT      H29    1 C1
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H36    1 C6
CONECT      H37    1 C6
CONECT      H38    1 C8
CONECT      H40    1 C11
CONECT      H41    1 N18
CONECT      H42    1 C19
CONECT      H45    1 C21
CONECT      H46    1 C21
CONECT      H48    1 C23
CONECT      H47    1 C23
CONECT      H49    1 C24
CONECT      H50    1 C24
CONECT      H51    1 C26
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H39    1 C9
CONECT      H43    1 C20
CONECT      H44    1 C20
END   
HET    EQZ             51
HETNAM     EQZ 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-m
HETNAM   2 EQZ ethoxyethyl)-3~{H}-isoindol-1-one
FORMUL      EQZ    C20 H23 Cl1 N4 O3

RESIDUE   ER0     83
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     4 C2   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   C9   H14
CONECT      C8     4 C7   H15  H16  H17
CONECT      C9     4 C7   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  C14  H24
CONECT      C13    4 C12  H25  H26  H27
CONECT      C14    4 C12  C15  H28  H29
CONECT      C15    4 C14  C16  H30  H31
CONECT      C16    4 C15  C17  H32  H33
CONECT      C17    4 C16  C18  C19  H34
CONECT      C18    4 C17  H35  H36  H37
CONECT      C19    4 C17  C20  H38  H39
CONECT      C20    4 C19  C21  H40  H41
CONECT      C21    4 C20  C22  H42  H43
CONECT      C22    3 C21  O1   O2
CONECT      O1     1 C22
CONECT      O2     2 C22  C23
CONECT      C23    4 O2   C24  H44  H45
CONECT      C24    4 C23  O3   C25  H46
CONECT      O3     2 C24  H47
CONECT      C25    4 C24  O4   C26  H48
CONECT      O4     2 C25  H49
CONECT      C26    4 C25  O5   H50  H51
CONECT      O5     2 C26  H52
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C20
CONECT      H41    1 C20
CONECT      H42    1 C21
CONECT      H43    1 C21
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 O3
CONECT      H48    1 C25
CONECT      H49    1 O4
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 O5
END   
HET    ER0             83
HETNAM     ER0 [(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},
HETNAM   2 ER0 13~{R})-5,9,13,17-tetramethyloctadecanoate
FORMUL      ER0    C26 H52 O5

RESIDUE   ER2      8
CONECT      S3     3 FE3  FE4  FE2
CONECT      FE3    2 S3   S2
CONECT      FE4    3 S3   S4   S1
CONECT      S4     2 FE4  FE1
CONECT      S1     3 FE4  FE1  FE2
CONECT      FE1    3 S4   S1   S2
CONECT      FE2    3 S3   S1   S2
CONECT      S2     3 FE3  FE1  FE2
END   
HET    ER2              8
HETNAM     ER2 Fe4S4
FORMUL      ER2    Fe4 S4

RESIDUE   ER3      1
END   
HET    ER3              1
HETNAM     ER3 ERBIUM (III) ION
FORMUL      ER3    Er1 3+

RESIDUE   ER4     60
CONECT      CAQ    4 CAO  NBC  H1   H2
CONECT      CAO    4 CAQ  CBB  H3   H4
CONECT      CBB    4 CAO  CAP  CBD  H5
CONECT      CAP    4 CBB  CAR  H6   H7
CONECT      CAR    4 CAP  NBC  H8   H9
CONECT      NBC    3 CAQ  CAR  CAT
CONECT      CAT    4 NBC  CBD  H11  H12
CONECT      CBD    4 CBB  CAT  OAB  CAD
CONECT      OAB    2 CBD  H13
CONECT      CAD    2 CBD  CAC
CONECT      CAC    2 CAD  CAY
CONECT      CAY    3 CAC  CAJ  CBA
CONECT      CAJ    3 CAY  CAK  H14
CONECT      CAK    3 CAJ  CAZ  H15
CONECT      CAZ    3 CAK  OAW  NAU
CONECT      OAW    2 CAZ  CAN
CONECT      CAN    4 OAW  CAL  H16  H17
CONECT      CAL    4 CAN  CAM  H18  H19
CONECT      CAM    4 CAL  OAV  H20  H21
CONECT      OAV    2 CAM  CAA
CONECT      CAA    4 OAV  H22  H23  H24
CONECT      NAU    2 CAZ  CBA
CONECT      CBA    3 CAY  NAU  CAS
CONECT      CAS    4 CBA  CAX  H25  H26
CONECT      CAX    3 CAS  CAH  CAI
CONECT      CAH    3 CAX  CAF  H27
CONECT      CAF    3 CAH  CAE  H28
CONECT      CAE    3 CAF  CAG  H29
CONECT      CAG    3 CAE  CAI  H30
CONECT      CAI    3 CAX  CAG  H31
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CBB
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 OAB
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
CONECT      H25    1 CAS
CONECT      H26    1 CAS
CONECT      H27    1 CAH
CONECT      H28    1 CAF
CONECT      H29    1 CAE
CONECT      H30    1 CAG
CONECT      H31    1 CAI
END   
HET    ER4             60
HETNAM     ER4 (3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethy
HETNAM   2 ER4 nyl}-1-azabicyclo[2.2.2]octan-3-ol
FORMUL      ER4    C25 H30 N2 O3

RESIDUE   ER5     73
CONECT      F15    1 C9
CONECT      C9     3 F15  C10  C8
CONECT      C10    3 C9   S30  C11
CONECT      S30    2 C10  C31
CONECT      C31    4 S30  C32  H1   H2
CONECT      C32    4 C31  C33  H3   H4
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H5
CONECT      C35    3 C34  C36  H6
CONECT      C36    3 C35  C39  C37
CONECT      C39    3 C36  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  H7
CONECT      C37    3 C36  C38  H8
CONECT      C38    3 C33  C37  H9
CONECT      C11    3 C10  F14  C12
CONECT      F14    1 C11
CONECT      C12    3 C11  F13  C7
CONECT      F13    1 C12
CONECT      C8     3 C9   C7   N16
CONECT      C7     3 C12  C8   S37
CONECT      S37    4 C7   O38  N40  O39
CONECT      O38    1 S37
CONECT      N40    3 S37  H10  H11
CONECT      O39    1 S37
CONECT      N16    3 C8   C18  H12
CONECT      C18    4 N16  C19  C29  H13
CONECT      C19    4 C18  C20  H14  H15
CONECT      C20    4 C19  C21  H16  H17
CONECT      C21    4 C20  C22  H18  H19
CONECT      C22    4 C21  C23  H20  H21
CONECT      C23    4 C22  C24  H22  H23
CONECT      C24    4 C23  C25  H24  H25
CONECT      C25    4 C24  C26  H26  H27
CONECT      C26    4 C25  C27  H28  H29
CONECT      C27    4 C26  C28  H30  H31
CONECT      C28    4 C27  C29  H32  H33
CONECT      C29    4 C18  C28  H34  H35
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C32
CONECT      H4     1 C32
CONECT      H5     1 C34
CONECT      H6     1 C35
CONECT      H7     1 O41
CONECT      H8     1 C37
CONECT      H9     1 C38
CONECT      H10    1 N40
CONECT      H11    1 N40
CONECT      H12    1 N16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
END   
HET    ER5             73
HETNAM     ER5 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sul
HETNAM   2 ER5 famoyl-phenyl]sulfanylethyl]benzoic acid
FORMUL      ER5    C27 H35 F3 N2 O4 S2

RESIDUE   ER6     39
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  C15  H2   H3
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   N2   C1
CONECT      C11    3 C10  N2   H4
CONECT      C7     3 C8   N1   N3
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C12    4 C13  N3   H7   H8
CONECT      C13    4 C14  C12  H9   H10
CONECT      N1     2 C5   C7
CONECT      N2     3 C6   C11  C8
CONECT      C3     3 C4   C2   H11
CONECT      N3     3 C7   C12  C16
CONECT      C1     3 C6   C2   H12
CONECT      C15    4 C14  C16  C17  H13
CONECT      C16    4 N3   C15  H14  H15
CONECT      C17    3 C15  O1   O2
CONECT      C2     3 C3   C1   H16
CONECT      O1     2 C17  H17
CONECT      O2     1 C17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C3
CONECT      H12    1 C1
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C2
CONECT      H17    1 O1
END   
HET    ER6             39
HETNAM     ER6 (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carbox
HETNAM   2 ER6 ylic acid
FORMUL      ER6    C17 H17 N3 O2

RESIDUE   ER7     31
CONECT      N1     2 C11  C12
CONECT      C2     3 C1   C3   H1
CONECT      N2     2 N3   C12
CONECT      N3     3 N2   C11  C5
CONECT      C4     3 C13  C3   C5
CONECT      C6     3 C7   C9   C5
CONECT      C7     3 C6   O    C8
CONECT      C9     3 C6   N    C10
CONECT      N      2 C9   C11
CONECT      C      3 C1   C13  F
CONECT      O      1 C7
CONECT      C1     3 C2   C    H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C11    3 N1   N3   N
CONECT      C12    3 N1   N2   H6
CONECT      C13    3 C4   C    H7
CONECT      C3     3 C2   C4   H8
CONECT      C5     3 N3   C4   C6
CONECT      C8     4 C7   H9   H10  H11
CONECT      F      1 C
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C3
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
END   
HET    ER7             31
HETNAM     ER7 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyr
HETNAM   2 ER7 imidin-6-yl]ethan-1-one
FORMUL      ER7    C14 H11 F1 N4 O1

RESIDUE   ER8     60
CONECT      C1     4 C2   H34  H33  H35
CONECT      C2     4 C1   C3   C4   N5
CONECT      C3     4 C2   H38  H37  H36
CONECT      C6     3 C8   N5   O7
CONECT      C8     4 C6   N9   H43  H44
CONECT      C10    4 C11  N9   H45  H46
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H48
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H49
CONECT      C16    3 C11  C15  C17
CONECT      C19    3 C14  C31  N20
CONECT      C21    3 N20  N22  N29
CONECT      C23    4 C24  C28  N22  H51
CONECT      C24    4 C23  C25  H52  H53
CONECT      C25    4 C24  O26  H54  H55
CONECT      C27    4 C28  O26  H57  H56
CONECT      C28    4 C23  C27  H58  H59
CONECT      C31    3 C19  C30  CL3
CONECT      C4     4 C2   H39  H41  H40
CONECT      N5     3 C2   C6   H42
CONECT      O7     1 C6
CONECT      N9     3 C8   C10  C17
CONECT      C17    3 C16  N9   O18
CONECT      O18    1 C17
CONECT      N20    2 C19  C21
CONECT      N22    3 C21  C23  H50
CONECT      O26    2 C25  C27
CONECT      N29    2 C21  C30
CONECT      C30    3 C31  N29  H60
CONECT      CL3    1 C31
CONECT      H34    1 C1
CONECT      H33    1 C1
CONECT      H35    1 C1
CONECT      H38    1 C3
CONECT      H37    1 C3
CONECT      H36    1 C3
CONECT      H43    1 C8
CONECT      H44    1 C8
CONECT      H45    1 C10
CONECT      H46    1 C10
CONECT      H47    1 C12
CONECT      H48    1 C13
CONECT      H49    1 C15
CONECT      H51    1 C23
CONECT      H52    1 C24
CONECT      H53    1 C24
CONECT      H54    1 C25
CONECT      H55    1 C25
CONECT      H57    1 C27
CONECT      H56    1 C27
CONECT      H58    1 C28
CONECT      H59    1 C28
CONECT      H39    1 C4
CONECT      H41    1 C4
CONECT      H40    1 C4
CONECT      H42    1 N5
CONECT      H50    1 N22
CONECT      H60    1 C30
END   
HET    ER8             60
HETNAM     ER8 ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)
HETNAM   2 ER8 pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]eth
HETNAM   3 ER8 anamide
FORMUL      ER8    C23 H28 Cl1 N5 O3

RESIDUE   ER9     31
CONECT      C4     3 C5   N4   N5
CONECT      C5     3 C4   N7   O1
CONECT      C6     3 C11  C7   N7
CONECT      C11    3 C6   C10  H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C11  C9   C12
CONECT      C12    3 C10  O2   O3
CONECT      N1     2 N2   C1
CONECT      N2     2 N1   C2
CONECT      C3     3 N3   N4   N6
CONECT      N3     3 C3   C1   C2
CONECT      C1     3 N1   N3   H5
CONECT      C2     3 N2   N3   H6
CONECT      N4     3 C4   C3   H7
CONECT      N5     2 C4   N6
CONECT      N6     2 C3   N5
CONECT      N7     3 C5   C6   H8
CONECT      O1     1 C5
CONECT      O2     2 C12  H9
CONECT      O3     1 C12
CONECT      H1     1 C11
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 N4
CONECT      H8     1 N7
CONECT      H9     1 O2
END   
HET    ER9             31
HETNAM     ER9 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbon
HETNAM   2 ER9 ylamino]benzoic acid
FORMUL      ER9    C12 H9 N7 O3

RESIDUE   ERA    120
CONECT      OA     2 CAA  HOA
CONECT      NB     3 CAB  CBB  HNB
CONECT      CAA    4 OA   CAB  HAA HAAA
CONECT      CAB    4 NB   CAA  CAC  HAB
CONECT      CAC    4 CAB  OAD  CAE  HAC
CONECT      OAD    2 CAC HOAD
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  HAP HAPA  CAQ
CONECT      OBA    1 CBB
CONECT      CBB    3 NB   OBA  CBC
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  CBG  HBF HBFA
CONECT      CBG    4 CBF  CBH  HBG HBGA
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    3 CBO  CBQ  HBP
CONECT      CBQ    3 CBP  CBR  HBQ
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    3 CBR  CBT  HBS
CONECT      CBU    4 CBV  CBT  HBU HBUA
CONECT      CBV    4 CBU  HBV HBVA  CBW
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      HOA    1 OA
CONECT      HNB    1 NB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      CBX    4 CBW  HBX HBX1 HBX2
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  HAS HAS1 HAS2
CONECT      HBX    1 CBX
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
END   
HET    ERA            120
HETNAM     ERA (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-
HETNAM   2 ERA yl]tricosa-7,15,17-trienamide
FORMUL      ERA    C41 H75 N1 O3

RESIDUE   ERB    117
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 C24  C28  C29
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C30  H2
CONECT      O2     2 C1   C13
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C14
CONECT      C4     4 C3   C5   C31  H4
CONECT      O4     2 C14  C18
CONECT      C5     4 C4   C6   O7   H5
CONECT      O5     2 C16  C20
CONECT      C6     4 C5   C7   O10  C32
CONECT      O6     2 C17  HO6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C5   C22
CONECT      C8     4 C7   C9   C33  H8
CONECT      O8     2 C23  HO8
CONECT      C9     3 C8   C10  O11
CONECT      O9     2 C22  C26
CONECT      C10    4 C9   C11  C34  H10
CONECT      O10    2 C6  HO10
CONECT      C11    4 C10  C12  O12  H11
CONECT      O11    1 C9
CONECT      C12    4 C11  C13  C35  H12
CONECT      O12    2 C11 HO12
CONECT      C13    4 O2   C12  C36  H13
CONECT      C14    4 O3   O4   C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 O5   C15  C17  C19
CONECT      C17    4 O6   C16  C18  H17
CONECT      C18    4 O4   C17  C21  H18
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    4 O5   H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C22    4 O7   O9   C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 N1   C23  C25  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 N1   H28 H28A H28B
CONECT      C29    4 N1   H29 H29A H29B
CONECT      C30    4 C2   H30 H30A H30B
CONECT      C31    4 C4   H31 H31A H31B
CONECT      C32    4 C6   H32 H32A H32B
CONECT      C33    4 C8   H33 H33A H33B
CONECT      C34    4 C10  H34 H34A H34B
CONECT      C35    4 C12  H35 H35A H35B
CONECT      C36    4 C13  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    ERB            117
HETSYN     ERB 12-deoxyerythromycin
HETNAM     ERB Erythromycin B
FORMUL      ERB    C37 H67 N1 O12

RESIDUE   ERC     59
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   C5   HN1
CONECT      O1     1 C1
CONECT      S1     2 C23  HS1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C11  C12  HN2
CONECT      O2     2 C6   HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C10  HO3
CONECT      C4     3 C3   C5   C9
CONECT      O4     2 C18  C20
CONECT      C5     3 N1   C4   C6
CONECT      O5     2 C17  C21
CONECT      C6     3 O2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 O3   C9   C11  H10
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C12    4 N2   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O5   C16  C18
CONECT      C18    3 O4   C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 O4   H20 H20A H20B
CONECT      C21    4 O5   C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 S1   C22  H23 H23A
CONECT      HN1    1 N1
CONECT      HS1    1 S1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    ERC             59
HETNAM     ERC 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfa
HETNAM   2 ERC nylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
FORMUL      ERC    C23 H28 N2 O5 S1

RESIDUE   ERD     33
CONECT      O13    1 C9
CONECT      C9     3 O13  C10  C3
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O24  C18
CONECT      O24    2 C17 HO24
CONECT      C18    3 C17  O23  C19
CONECT      O23    2 C18 HO23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C11  C4
CONECT      C4     3 O12  C3   C5
CONECT      C3     3 C9   C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O29  C1
CONECT      O29    2 C6  HO29
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O30
CONECT      O30    2 C2  HO30
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO24    1 O24
CONECT     HO23    1 O23
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT     HO29    1 O29
CONECT      H1     1 C1
CONECT     HO30    1 O30
END   
HET    ERD             33
HETNAM     ERD (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-
HETNAM   2 ERD 4H-CHROMEN-4-ONE
FORMUL      ERD    C15 H12 O6

RESIDUE   ERE     26
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C3A  N3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C5A  H5
CONECT      O5     2 C1   C5
CONECT      C3A    4 C3   H31  H32  H33
CONECT      N3     3 C3  HN31 HN32
CONECT      O4     2 C4   HO4
CONECT      C5A    4 C5   H51  H52  H53
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H31    1 C3A
CONECT      H32    1 C3A
CONECT      H33    1 C3A
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
END   
HET    ERE             26
HETSYN     ERE (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a
HETSYN   2 ERE rabino-hexopyranose
HETNAM     ERE 4-epi-vancosamine
FORMUL      ERE    C7 H15 N1 O3

RESIDUE   ERF     27
CONECT      O4     2 P1   H1
CONECT      P1     4 O4   O2   O3   O10
CONECT      O2     1 P1
CONECT      O3     2 P1   H2
CONECT      O10    2 P1   B7
CONECT      B7     3 O10  O8   C6
CONECT      O8     2 B7   H3
CONECT      C6     4 B7   N1   H4   H5
CONECT      N1     3 C6   C2   N2
CONECT      C2     3 N1   C3   H6
CONECT      C3     3 C2   N3   C7
CONECT      N3     2 C3   N2
CONECT      N2     2 N1   N3
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   S1   H7
CONECT      S1     2 C8   C10
CONECT      C10    3 S1   C11  H8
CONECT      C11    3 C7   C10  H9
xxCONECT      H1     1 O4
xxCONECT      H2     1 O3
CONECT      H3     1 O8
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C2
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
END   
HET    ERF             27
HETNAM     ERF phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methy
HETNAM   2 ERF l]borinic acid
FORMUL      ERF    C7 H9 B1 N3 O5 P1 S1

RESIDUE   ERG     73
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C24 H281 H282 H283
CONECT      O1     2 C3   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HO1    1 O1
END   
HET    ERG             73
HETNAM     ERG ERGOSTEROL
FORMUL      ERG    C28 H44 O1

RESIDUE   ERH     19
CONECT      O01    2 C07  H01
CONECT      C02    3 C04  C05  C08
CONECT      C03    3 C04  C06  C09
CONECT      C04    3 C02  C03  H04
CONECT      C05    3 C02  C07  H05
CONECT      C06    3 C03  C07  H06
CONECT      C07    3 O01  C05  C06
CONECT      C08    4 C02 H081 H082 H083
CONECT      C09    4 C03 H091 H092 H093
CONECT      H01    1 O01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT      H06    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
END   
HET    ERH             19
HETNAM     ERH 3,4-DIMETHYLPHENOL
FORMUL      ERH    C8 H10 O1

RESIDUE   ERI     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   CC3  C4
CONECT      O3     2 C3   HO3
CONECT      CC3    4 C3   H31  H32  H33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4  H41  H42  H43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT      H31    1 CC3
CONECT      H32    1 CC3
CONECT      H33    1 CC3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    ERI             30
HETSYN     ERI 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPY
HETSYN   2 ERI RANOSE; 3-C-methyl-4-O-acetyl-alpha-L-Olivose; 3-C-meth
HETSYN   3 ERI yl-4-O-acetyl-L-Olivose; 3-C-methyl-4-O-acetyl-Olivose
HETNAM     ERI 3-C-methyl-4-O-acetyl-alpha-L-Olivopyranose
FORMUL      ERI    C9 H16 O5

RESIDUE   ERJ     37
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   C19
CONECT      C8     3 N7   N9   H1
CONECT      C20    3 C19  S21  H2
CONECT      C22    3 C23  S21  H3
CONECT      C1'    4 C2'  N9   O4'  H4
CONECT      C19    3 C6   C20  C23
CONECT      C2     3 N1   N3   H5
CONECT      C2'    4 C1'  C3'  O2'  H6
CONECT      C23    3 C22  C19  H7
CONECT      C3'    4 C2'  C4'  O3'  H8
CONECT      C4'    4 C3'  C5'  O4'  H9
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  H14
CONECT      S21    2 C20  C22
CONECT      H1     1 C8
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C1'
CONECT      H5     1 C2
CONECT      H6     1 C2'
CONECT      H7     1 C23
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 O2'
CONECT      H13    1 O3'
CONECT      H14    1 O5'
END   
HET    ERJ             37
HETNAM     ERJ 9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
FORMUL      ERJ    C14 H14 N4 O4 S1

RESIDUE   ERK     64
CONECT      C1     4 C2   H39  H38  H40
CONECT      C2     4 C1   C31  N3   H37
CONECT      C6     4 C4   N7   H42  H43
CONECT      C8     4 N7   C9   H44  H45
CONECT      C10    3 C11  C9   H46
CONECT      C11    3 C10  C12  H47
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H48
CONECT      C14    3 C13  C15  C9
CONECT      C15    3 C14  N7   O16
CONECT      N18    2 C19  C17
CONECT      C19    3 N18  N20  N27
CONECT      C21    4 C22  C26  N20  H50
CONECT      C22    4 C21  C23  H51  H52
CONECT      C23    4 C22  O24  H53  H54
CONECT      C25    4 C26  O24  H56  H55
CONECT      C26    4 C21  C25  H57  H58
CONECT      C28    3 N27  C29  H59
CONECT      C31    3 C2   C36  C32
CONECT      C35    3 C36  C34  H63
CONECT      C36    3 C31  C35  H64
CONECT      N3     3 C2   C4   H41
CONECT      C4     3 C6   N3   O5
CONECT      O5     1 C4
CONECT      N7     3 C6   C8   C15
CONECT      C9     3 C8   C10  C14
CONECT      O16    1 C15
CONECT      C17    3 C12  N18  C29
CONECT      N20    3 C19  C21  H49
CONECT      O24    2 C23  C25
CONECT      N27    2 C19  C28
CONECT      C29    3 C28  C17  CL3
CONECT      CL3    1 C29
CONECT      C32    3 C31  C33  H60
CONECT      C33    3 C32  C34  H61
CONECT      C34    3 C35  C33  H62
CONECT      H39    1 C1
CONECT      H38    1 C1
CONECT      H40    1 C1
CONECT      H37    1 C2
CONECT      H42    1 C6
CONECT      H43    1 C6
CONECT      H44    1 C8
CONECT      H45    1 C8
CONECT      H46    1 C10
CONECT      H47    1 C11
CONECT      H48    1 C13
CONECT      H50    1 C21
CONECT      H51    1 C22
CONECT      H52    1 C22
CONECT      H53    1 C23
CONECT      H54    1 C23
CONECT      H56    1 C25
CONECT      H55    1 C25
CONECT      H57    1 C26
CONECT      H58    1 C26
CONECT      H59    1 C28
CONECT      H63    1 C35
CONECT      H64    1 C36
CONECT      H41    1 N3
CONECT      H49    1 N20
CONECT      H60    1 C32
CONECT      H61    1 C33
CONECT      H62    1 C34
END   
HET    ERK             64
HETNAM     ERK 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-o
HETNAM   2 ERK xidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-pheny
HETNAM   3 ERK lethyl]ethanamide
FORMUL      ERK    C27 H28 Cl1 N5 O3

RESIDUE   ERL     27
CONECT      C      4 CA   O    H2   S1
CONECT      CE     4 CD   HE3  HE1  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 C    CB   N    HA
CONECT      N      3 CA   H    HN2
CONECT      O      2 C    H1
CONECT      HE3    1 CE
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      H1     1 O
CONECT      H2     1 C
CONECT      S1     4 C    O3   O1   O2
CONECT      O3     2 S1   H3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      H3     1 O3
END   
HET    ERL             27
HETSYN     ERL (2R)-2-acetamido-3-sulfanyl-propanoic acid
HETNAM     ERL (1S,2S)-2-azanyl-1-oxidanyl-hexane-1-sulfonic acid
FORMUL      ERL    C6 H15 N O4 S

RESIDUE   ERM     78
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C13  H2
CONECT      O1     1 C16
CONECT      C10    3 C11  C9   H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 C13  C2   C9
CONECT      C15    4 N2   H6   H7   H8
CONECT      C16    3 O1   N3   C6
CONECT      C17    4 C18  O2   C26  N3
CONECT      C18    3 C17  O3   N4
CONECT      C19    4 C20  C27  N4   H9
CONECT      N2     3 C15  C4   C5
CONECT      C2     3 C1   C14  C3
CONECT      O2     2 C17  C25
CONECT      C20    3 C19  O4   N5
CONECT      C21    4 C22  N5   H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C23  C25  N5   H17
CONECT      C25    4 O2   C24  N4   O5
CONECT      C26    4 C17  H18  H19  H20
CONECT      C27    4 C19  C28  H21  H22
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H23
CONECT      C3     4 C2   C4   H24  H25
CONECT      N3     3 C16  C17  H26
CONECT      O3     1 C18
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C30  C32  H28
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C28  C32  H30
CONECT      C4     4 N2   C3   C8   H31
CONECT      N4     3 C18  C19  C25
CONECT      O4     1 C20
CONECT      C5     4 N2   C6   H32  H33
CONECT      N5     3 C20  C21  C24
CONECT      O5     2 C25  H34
CONECT      C6     4 C16  C5   C7   H35
CONECT      C7     3 C6   C8   H36
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C10  C14  C8
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 N3
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C4
CONECT      H32    1 C5
CONECT      H33    1 C5
CONECT      H34    1 O5
CONECT      H35    1 C6
CONECT      H36    1 C7
END   
HET    ERM             78
HETNAM     ERM Ergotamine
FORMUL      ERM    C33 H35 N5 O5

RESIDUE   ERN    121
CONECT      C9     4 C10  N2   C8   H9
CONECT      C10    4 C9   C34  C11  H10
CONECT      C12    4 C11  O11  C35  C13
CONECT      N2     3 C9  HN21 HN22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C11    4 C10  C12  O12  H11
CONECT      O12    2 C11 HO12
CONECT      O11    2 C12 HO11
CONECT      O2     2 C1   C13
CONECT      O1     1 C1
CONECT      C36    4 C37  C13 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C1     3 O2   O1   C2
CONECT      C2     4 C1   C30  C3   H2
CONECT      O10    2 C6  HO10
CONECT      C30    4 C2  H301 H302 H303
CONECT      C6     4 O10  C32  C7   C5
CONECT      C32    4 C6  H321 H322 H323
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C33  H8
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      C13    4 C12  O2   C36  H13
CONECT      O9     2 C22  C26
CONECT      O7     2 C5   C22
CONECT      O8     2 C23  HO8
CONECT      O3     2 C3   C14
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      O4     2 C14  C18
CONECT      N1     3 C24  C28  C29
CONECT      C4     4 C31  C5   C3   H4
CONECT      C31    4 C4  H311 H312 H313
CONECT      C5     4 C6   O7   C4   H5
CONECT      C22    4 O9   O7   C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 N1   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 N1  H281 H282 H283
CONECT      C29    4 N1  H291 H292 H293
CONECT      C3     4 C2   O3   C4   H3
CONECT      C14    4 O3   O4   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O5   C15  C19  C17
CONECT      C20    4 O5  H201 H202 H203
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 O6   C16  C18  H17
CONECT      C18    4 O4   C17  C21  H18
CONECT      C21    4 C18 H211 H212 H213
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT     HO11    1 O11
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H2     1 C2
CONECT     HO10    1 O10
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H13    1 C13
CONECT      HO8    1 O8
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    ERN            121
HETSYN     ERN ERYTHROMYCYLAMINE
HETNAM     ERN (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2
HETNAM   2 ERN S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHY
HETNAM   3 ERN DRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{
HETNAM   4 ERN [(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYD
HETNAM   5 ERN RO-2H-PYRAN-2-YL]OXY }-3,5,7,9,11,13-HEXAMETHYLOXACYCLO
HETNAM   6 ERN TETRADECAN-2-ONE
FORMUL      ERN    C37 H70 N2 O12

RESIDUE   ERO     19
CONECT      OAB    2 CAI  H1
CONECT      CAI    3 OAB  OAE  CAK
CONECT      OAE    1 CAI
CONECT      CAK    3 CAI  NAG  CAJ
CONECT      NAG    3 CAK  CAL  H9
CONECT      CAL    3 NAG  OAC  NAH
CONECT      OAC    1 CAL
CONECT      NAH    3 CAL  CAM  H2
CONECT      CAM    3 NAH  OAD  CAJ
CONECT      OAD    1 CAM
CONECT      CAJ    3 CAK  CAM  CAF
CONECT      CAF    3 CAJ  CAA  H4
CONECT      CAA    3 CAF  H6   H7
CONECT      H1     1 OAB
CONECT      H2     1 NAH
CONECT      H4     1 CAF
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H9     1 NAG
END   
HET    ERO             19
HETSYN     ERO 5-vinyl-orotic acid
HETNAM     ERO 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carb
HETNAM   2 ERO oxylic acid
FORMUL      ERO    C7 H6 N2 O4

RESIDUE   ERP     52
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   C19
CONECT      C8     3 N7   N9   H1
CONECT      C20    2 C21  C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H2
CONECT      C24    3 C23  C25  C27
CONECT      C26    3 C21  C25  H3
CONECT      C28    3 C27  C29  H4
CONECT      C1'    4 C2'  N9   O4'  H5
CONECT      C19    2 C6   C20
CONECT      C2     3 N1   N3   H6
CONECT      C2'    4 C1'  C3'  O2'  H7
CONECT      C23    3 C22  C24  H8
CONECT      C25    3 C24  C26  H9
CONECT      C27    3 C24  C28  C32
CONECT      C29    3 C28  C30  H10
CONECT      C3'    4 C2'  C4'  O3'  H11
CONECT      C30    3 C29  C31  H12
CONECT      C31    3 C30  C32  H13
CONECT      C32    3 C27  C31  H14
CONECT      C4'    4 C3'  C5'  O4'  H15
CONECT      C5'    4 C4'  O5'  H16  H17
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2'  H18
CONECT      O3'    2 C3'  H19
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  H20
CONECT      H1     1 C8
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C28
CONECT      H5     1 C1'
CONECT      H6     1 C2
CONECT      H7     1 C2'
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C29
CONECT      H11    1 C3'
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 O2'
CONECT      H19    1 O3'
CONECT      H20    1 O5'
END   
HET    ERP             52
HETNAM     ERP 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosy
HETNAM   2 ERP l-9H-purine
FORMUL      ERP    C24 H20 N4 O4

RESIDUE   ERR     53
CONECT      C24    3 N23  C07  C25
CONECT      C26    3 C31  C17  N27
CONECT      C28    3 C25  N27  N29
CONECT      C30    3 C31  N29  H1
CONECT      C31    3 C26  C30  H2
CONECT      N23    2 C24  N27
CONECT      C20    4 O19  H3   H4   H5
CONECT      C16    3 C17  C15  H6
CONECT      C17    3 C26  C16  C12
CONECT      C22    4 O18  H7   H8   H9
CONECT      C21    4 O11  H10  H11  H12
CONECT      C13    3 C12  C14  O18
CONECT      C12    3 C17  C13  H13
CONECT      C10    4 N05  H14  H15  H16
CONECT      C01    3 C02  N05  H17
CONECT      C02    3 C01  C03  H18
CONECT      C03    3 C02  C04  C06
CONECT      C04    3 C03  C09  N05
CONECT      C06    3 C03  C07  H19
CONECT      C07    3 C24  C06  C08
CONECT      C08    3 C07  C09  H20
CONECT      C09    3 C04  C08  H21
CONECT      C14    3 C13  C15  O11
CONECT      C15    3 C16  C14  O19
CONECT      C25    3 C24  C28  H22
CONECT      N05    3 C10  C01  C04
CONECT      N27    3 C26  C28  N23
CONECT      N29    2 C28  C30
CONECT      O11    2 C21  C14
CONECT      O18    2 C22  C13
CONECT      O19    2 C20  C15
CONECT      H1     1 C30
CONECT      H2     1 C31
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C16
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C12
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C01
CONECT      H18    1 C02
CONECT      H19    1 C06
CONECT      H20    1 C08
CONECT      H21    1 C09
CONECT      H22    1 C25
END   
HET    ERR             53
HETNAM     ERR 2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazo
HETNAM   2 ERR lo[1,5-a]pyrimidine
FORMUL      ERR    C24 H22 N4 O3

RESIDUE   ERS     54
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N19
CONECT      C8     3 N7   N9   H1
CONECT      C20    4 C21  N19  H2   H3
CONECT      C21    4 C20  N22  H4   H5
CONECT      C24    4 C23  N19  H6   H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C27  C29  H9
CONECT      C1'    4 C2'  N9   O4'  H10
CONECT      C2     3 N1   N3   H11
CONECT      C2'    4 C1'  C3'  O2'  H12
CONECT      C23    4 C24  N22  H13  H14
CONECT      C25    3 C26  C30  N22
CONECT      C27    3 C26  C28  H15
CONECT      C29    3 C28  C30  H16
CONECT      C3'    4 C2'  C4'  O3'  H17
CONECT      C30    3 C25  C29  H18
CONECT      C4'    4 C3'  C5'  O4'  H19
CONECT      C5'    4 C4'  O5'  H20  H21
CONECT      N19    3 C6   C20  C24
CONECT      N22    3 C21  C23  C25
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O2'    2 C2'  H22
CONECT      O3'    2 C3'  H23
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  H24
CONECT      H1     1 C8
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C1'
CONECT      H11    1 C2
CONECT      H12    1 C2'
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C3'
CONECT      H18    1 C30
CONECT      H19    1 C4'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
CONECT      H22    1 O2'
CONECT      H23    1 O3'
CONECT      H24    1 O5'
END   
HET    ERS             54
HETNAM     ERS (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin
HETNAM   2 ERS -1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
FORMUL      ERS    C20 H24 N6 O4

RESIDUE   ERT     80
CONECT      O11    2 C11  H11
CONECT      C11    3 O11  C18  C19
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C5     3 C17  O5   C16
CONECT      O5     1 C5
CONECT      C16    3 C5   C4   C15
CONECT      C4     3 C16  O4   C3
CONECT      O4     2 C4   C40
CONECT      C40    4 O4  H401 H402 H403
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C15    3 C16  C1   C12
CONECT      C1     3 C2   C15  H2
CONECT      C12    3 C18  C15  O12
CONECT      O12    1 C12
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C21  C9   H10
CONECT      C21    3 C10  O13  O10
CONECT      O13    1 C21
CONECT      O10    2 C21  C22
CONECT      C22    4 O10 H221 H222 H223
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  C8   O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   C13  O9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O9     2 C9   HO9
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C7'  C8'
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H11    1 O11
CONECT      HO6    1 O6
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H2     1 C1
CONECT      H10    1 C10
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    ERT             80
HETSYN     ERT 4-METHOXY-E-RHODOMYCIN T
HETNAM     ERT METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DI
HETNAM   2 ERT OXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HE
HETNAM   3 ERT XOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXY
HETNAM   4 ERT LATE
FORMUL      ERT    C31 H37 N1 O11

RESIDUE   ERU     67
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   HN   HNA
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    ERU             67
HETSYN     ERU Erucamide; erucylamide
HETNAM     ERU (13Z)-docos-13-enamide
FORMUL      ERU    C22 H43 N O

RESIDUE   ERW     63
CONECT      C1     4 N2   H36  H35  H34
CONECT      C3     3 C5   N2   O4
CONECT      C5     4 C3   N6   H37  H38
CONECT      C7     4 C8   N6   H39  H40
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C9   H42
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H43
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N6   O15
CONECT      C16    3 C11  C28  N17
CONECT      C21    4 C22  C20  H46  H47
CONECT      C22    4 C21  O23  H48  H49
CONECT      C24    4 C25  O23  H51  H50
CONECT      C25    4 C24  C20  H52  H53
CONECT      C27    3 C28  N26  H54
CONECT      C28    3 C16  C27  CL2
CONECT      C31    4 C30  H57  H56  H55
CONECT      N2     3 C1   C3   C30
CONECT      O4     1 C3
CONECT      N6     3 C5   C7   C14
CONECT      C9     3 C8   C10  H41
CONECT      O15    1 C14
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  N26
CONECT      N19    3 C18  C20  H44
CONECT      C20    4 C21  C25  N19  H45
CONECT      O23    2 C22  C24
CONECT      N26    2 C27  C18
CONECT      CL2    1 C28
CONECT      C30    4 C31  N2   C32  C33
CONECT      C32    4 C30  H59  H58  H60
CONECT      C33    4 C30  H61  H63  H62
CONECT      H36    1 C1
CONECT      H35    1 C1
CONECT      H34    1 C1
CONECT      H37    1 C5
CONECT      H38    1 C5
CONECT      H39    1 C7
CONECT      H40    1 C7
CONECT      H42    1 C10
CONECT      H43    1 C12
CONECT      H46    1 C21
CONECT      H47    1 C21
CONECT      H48    1 C22
CONECT      H49    1 C22
CONECT      H51    1 C24
CONECT      H50    1 C24
CONECT      H52    1 C25
CONECT      H53    1 C25
CONECT      H54    1 C27
CONECT      H57    1 C31
CONECT      H56    1 C31
CONECT      H55    1 C31
CONECT      H41    1 C9
CONECT      H44    1 N19
CONECT      H45    1 C20
CONECT      H59    1 C32
CONECT      H58    1 C32
CONECT      H60    1 C32
CONECT      H61    1 C33
CONECT      H63    1 C33
CONECT      H62    1 C33
END   
HET    ERW             63
HETNAM     ERW ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)
HETNAM   2 ERW pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{
HETNAM   3 ERW N}-methyl-ethanamide
FORMUL      ERW    C24 H30 Cl1 N5 O3

RESIDUE   ERX     49
CONECT      C10    4 O14  H1   H2   H3
CONECT      C11    4 O21  H4   H5   H6
CONECT      C12    4 O13  H7   H8   H9
CONECT      C17    3 C18  C16  O13
CONECT      C18    3 C17  C19  O21
CONECT      C22    4 C23  H10  H11  H12
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C23  C28  H13
CONECT      C25    3 C23  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C01    3 C02  C06  H16
CONECT      C02    3 C01  N03  H17
CONECT      C04    3 C07  N03  N05
CONECT      C06    3 C01  C15  N05
CONECT      C07    3 C04  C08  H18
CONECT      C08    3 C07  C27  N09
CONECT      C15    3 C06  C16  C20
CONECT      C16    3 C17  C15  H19
CONECT      C19    3 C18  C20  O14
CONECT      C20    3 C15  C19  H20
CONECT      C27    3 C26  C08  C28
CONECT      C28    3 C24  C27  H21
CONECT      N03    2 C02  C04
CONECT      N05    3 C04  C06  N09
CONECT      N09    2 C08  N05
CONECT      O13    2 C12  C17
CONECT      O14    2 C10  C19
CONECT      O21    2 C11  C18
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C07
CONECT      H19    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C28
END   
HET    ERX             49
HETNAM     ERX 2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1
HETNAM   2 ERX ,5-a]pyrimidine
FORMUL      ERX    C22 H21 N3 O3

RESIDUE   ERY    118
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  O13
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11 HO12
CONECT      O13    2 C12 HO13
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6  HO10
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ERY            118
HETNAM     ERY ERYTHROMYCIN A
FORMUL      ERY    C37 H67 N1 O13

RESIDUE   ERZ     28
CONECT      C1     4 C2   H18  H17  H16
CONECT      C2     3 C1   C3   N14
CONECT      C3     3 C2   N4   C12
CONECT      N4     3 C3   C5   H19
CONECT      C5     3 N4   N6   N11
CONECT      C7     3 C8   N6   H20
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   N11  H24
CONECT      C12    3 C3   N13  H25
CONECT      C15    4 N14  H28  H27  H26
CONECT      N6     2 C5   C7
CONECT      C9     4 C8   H22  H21  H23
CONECT      N11    2 C5   C10
CONECT      N13    2 C12  N14
CONECT      N14    3 C2   C15  N13
CONECT      H18    1 C1
CONECT      H17    1 C1
CONECT      H16    1 C1
CONECT      H19    1 N4
CONECT      H20    1 C7
CONECT      H24    1 C10
CONECT      H25    1 C12
CONECT      H28    1 C15
CONECT      H27    1 C15
CONECT      H26    1 C15
CONECT      H22    1 C9
CONECT      H21    1 C9
CONECT      H23    1 C9
END   
HET    ERZ             28
HETNAM     ERZ ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-am
HETNAM   2 ERZ ine
FORMUL      ERZ    C10 H13 N5

RESIDUE   ES0     18
CONECT      NAA    3 CAH HNAA HNAB
CONECT      OAB    2 CAI HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      NAF    2 CAH  CAJ
CONECT      NAG    3 CAH  CAK HNAG
CONECT      CAH    3 NAA  NAF  NAG
CONECT      CAI    3 OAB  CAD  CAK
CONECT      CAJ    3 CAE  NAF  CAK
CONECT      CAK    3 NAG  CAI  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
END   
HET    ES0             18
HETNAM     ES0 2-amino-1H-benzimidazol-7-ol
FORMUL      ES0    C7 H7 N3 O1

RESIDUE   ES1     18
CONECT      O01    2 CAF HO01
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  NAH  HAE
CONECT      CAF    3 O01  CAD  CAL
CONECT      CAG    3 CAI  CAK  HAG
CONECT      NAH    2 CAE  CAM
CONECT      CAI    3 CAG  CAL  HAI
CONECT      CAJ    3 CAK  CAM  HAJ
CONECT      CAK    3 CAG  CAJ  HAK
CONECT      CAL    3 CAF  CAI  CAM
CONECT      CAM    3 NAH  CAJ  CAL
CONECT     HO01    1 O01
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    ES1             18
HETNAM     ES1 quinolin-4-ol
FORMUL      ES1    C9 H7 N1 O1

RESIDUE   ES2     17
CONECT      C10    3 C05  N09  C11
CONECT     CL01    1 C02
CONECT      C02    3CL01  C03  C11
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C10  C04  C06
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C10  C07 HN09
CONECT      C11    3 C10  C02  H11
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HN09    1 N09
CONECT      H11    1 C11
END   
HET    ES2             17
HETNAM     ES2 6-chloro-1,3-dihydro-2H-indol-2-one
FORMUL      ES2    C8 H6 Cl1 N1 O1

RESIDUE   ES3      9
CONECT     BR01    1 C02
CONECT      C02    3BR01  C03  N06
CONECT      C03    3 C02  N04  H03
CONECT      N04    3 C03  C05 HN04
CONECT      C05    3 N04  N06  H05
CONECT      N06    2 C02  C05
CONECT      H03    1 C03
CONECT     HN04    1 N04
CONECT      H05    1 C05
END   
HET    ES3              9
HETNAM     ES3 4-bromo-1H-imidazole
FORMUL      ES3    C3 H3 Br1 N2

RESIDUE   ES4     13
CONECT      C10    3 C02  C06  N09
CONECT     CL01    1 C02
CONECT      C02    3 C10 CL01  N03
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H04
CONECT      N05    2 C04  C06
CONECT      C06    3 C10  N05  N07
CONECT      N07    3 C06  C08 HN07
CONECT      C08    3 N07  N09  H08
CONECT      N09    2 C10  C08
CONECT      H04    1 C04
CONECT     HN07    1 N07
CONECT      H08    1 C08
END   
HET    ES4             13
HETNAM     ES4 6-chloro-9H-purine
FORMUL      ES4    C5 H3 Cl1 N4

RESIDUE   ES5     19
CONECT      C10    3 C05  C09  C11
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C10  C04  N06
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C10  C08  H09
CONECT      C11    3 C10  C02  H11
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
END   
HET    ES5             19
HETNAM     ES5 quinolin-6-amine
FORMUL      ES5    C9 H8 N2

RESIDUE   ES6     15
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H5
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  N08  H07
CONECT      N08    3 C07  C09 HN08
CONECT      C09    3 C04  N08  O10
CONECT      O10    1 C09
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN08    1 N08
CONECT      H5     1 O03
END   
HET    ES6             15
HETNAM     ES6 2-oxo-1,2-dihydropyridine-3-carboxylic acid
FORMUL      ES6    C6 H5 N1 O3

RESIDUE   ES7     20
CONECT      C10    3 N02  N09  N11
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C10  C01  C03
CONECT      C03    3 N02  C04  C08
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C03  C07  N09
CONECT      N09    2 C10  C08
CONECT      N11    3 C10 HN11 HN1A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    ES7             20
HETNAM     ES7 1-methyl-1H-benzimidazol-2-amine
FORMUL      ES7    C8 H9 N3

RESIDUE   ES8     30
CONECT      O19    1 C17
CONECT      C17    3 O19  O18  C16
CONECT      O18    2 C17  H1
CONECT      C16    4 C17  O15  H2   H3
CONECT      O15    2 C16  N14
CONECT      N14    2 O15  C07
CONECT      C07    3 N14  C03  C08
CONECT      C03    3 C07  C04  C02
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C01  H6
CONECT      C01    3 C06  C02  H7
CONECT      C08    3 C07  C13  C09
CONECT      C13    3 C08  C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C09  H11
CONECT      C09    3 C08  C10  C02
CONECT      C02    3 C03  C01  C09
CONECT      H1     1 O18
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C01
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C10
END   
HET    ES8             30
HETNAM     ES8 [(9H-fluoren-9-ylideneamino)oxy]acetic acid
FORMUL      ES8    C15 H11 N1 O3

RESIDUE   ES9     15
CONECT      C10    3 C02  C09  H10
CONECT     CL01    1 C02
CONECT      C02    3 C10 CL01  C03
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  N06  C09
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 C10  C05  N08
CONECT      H10    1 C10
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     HN06    1 N06
CONECT      H07    1 C07
END   
HET    ES9             15
HETNAM     ES9 5-chloro-1H-benzimidazole
FORMUL      ES9    C7 H5 Cl1 N2

RESIDUE   ESA     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S    H21  H22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     2 S    HO2
CONECT      O3     1 S
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    ESA             12
HETNAM     ESA ETHANESULFONIC ACID
FORMUL      ESA    C2 H6 O3 S1

RESIDUE   ESB     31
CONECT      OX     1 CD1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     2 C1   CE2
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 OX   CG   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 N1   CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C   HOXT
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT     HOXT    1 OXT
END   
HET    ESB             31
HETNAM     ESB 3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIE
HETNAM   2 ESB N-1-YL]-L-ALANINE
FORMUL      ESB    C11 H14 N2 O4

RESIDUE   ESC     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C   HCA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CD     4 SD   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HCA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    ESC             23
HETNAM     ESC 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID
FORMUL      ESC    C6 H13 N1 O2 S1

RESIDUE   ESD     17
CONECT      N      3 CD   H    HN2
CONECT      CG     4 SB   CD   HG1  HG2
CONECT      SB     2 CG   CA
CONECT      CD     4 N    CG   HD2  HD1
CONECT      CA     4 SB   C    HA2  HA1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HXT    1 OXT
END   
HET    ESD             17
HETNAM     ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID
FORMUL      ESD    C4 H9 N1 O2 S1

RESIDUE   ESE     40
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    4 C05  C08  C12  H5
CONECT      C08    4 C07  C09  H6   H7
CONECT      C09    4 C08  C10  C13  H8
CONECT      C10    4 C09  C11  C15  C16
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    4 C07  C11  H11  H12
CONECT      C13    4 C09  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C10  C14  O02  H17
CONECT      C16    4 C10  H18  H19  H20
CONECT      O01    2 C02  H21
CONECT      O02    2 C15  H22
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 O01
CONECT      H22    1 O02
END   
HET    ESE             40
HETNAM     ESE (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-
HETNAM   2 ESE 1H-inden-1-ol
FORMUL      ESE    C16 H22 O2

RESIDUE   ESF     53
CONECT      C10    4 C11  C12  H1   H2
CONECT      C13    3 C08  N05  O01
CONECT      C15    3 C21  C09  H3
CONECT      C17    3 C14  N06  O03
CONECT      C20    4 N05  H4   H5   H6
CONECT      C21    3 C15  C22  H7
CONECT      C22    3 C21  C16  H8
CONECT      C24    4 C14  H9   H10  H11
CONECT      C26    4 C18  H12  H13  H14
CONECT      C08    4 C13  C09  N06  H15
CONECT      C09    3 C15  C08  C11
CONECT      C11    3 C10  C09  C16
CONECT      C12    4 C10  N05  H18  H19
CONECT      C14    4 C17  C24  N07  H20
CONECT      C16    3 C22  C11  H21
CONECT      C18    4 C26  C19  C25  H22
CONECT      C19    4 C18  C23  O02  H23
CONECT      C23    3 C19  N07  O04
CONECT      C25    4 C18  H24  H25  H26
CONECT      N05    3 C13  C20  C12
CONECT      N06    3 C17  C08  H27
CONECT      N07    3 C14  C23  H28
CONECT      O01    1 C13
CONECT      O02    2 C19  H29
CONECT      O03    1 C17
CONECT      O04    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C08
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 N06
CONECT      H28    1 N07
CONECT      H29    1 O02
END   
HET    ESF             53
HETNAM     ESF (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo
HETNAM   2 ESF -2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-
HETNAM   3 ESF yl]butanamide
FORMUL      ESF    C19 H27 N3 O4

RESIDUE   ESG     53
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1  H23
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      C1'    4 C2'  H1' H1'A H1'B
CONECT      N1'    3 C2'  C3'  C6'
CONECT      O1'    1 C3'
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      C2'    4 C1'  N1'  H2' H2'A
CONECT      O2'    1 C6'
CONECT      C3'    3 N1'  O1'  C4'
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  SG2  H5'
CONECT      C6'    3 N1'  O2'  C5'
CONECT      CA1    4 C1   N1   CB1  H24
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 C5'  CB2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     H1'B    1 C1'
CONECT     HO11    1 O11
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HO32    1 O32
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H23    1 N1
CONECT      H24    1 CA1
END   
HET    ESG             53
HETNAM     ESG L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-
HETNAM   2 ESG yl]-L-cysteinylglycine
FORMUL      ESG    C16 H24 N4 O8 S1

RESIDUE   ESH     63
CONECT      N1     2 C3   H20
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3   H12  H11
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H5
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H29
CONECT      C31    3 C32  C30  H28
CONECT      C30    3 C31  C26 CL30
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H323 H322 H321
CONECT      C42    4 C18 H333 H332 H331
CONECT     CL30    1 C30
CONECT      H20    1 N1
CONECT      H12    1 N2
CONECT      H11    1 N2
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C32
CONECT      H28    1 C31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H323    1 C41
CONECT     H322    1 C41
CONECT     H321    1 C41
CONECT     H333    1 C42
CONECT     H332    1 C42
CONECT     H331    1 C42
END   
HET    ESH             63
HETNAM     ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPRO
HETNAM   2 ESH PYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BE
HETNAM   3 ESH NZENECARBOXIMIDAMIDE
FORMUL      ESH    C26 H31 Cl1 N4 O1

RESIDUE   ESI     21
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   I9
CONECT      I9     1 C9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    ESI             21
HETNAM     ESI 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
FORMUL      ESI    C9 H8 I1 N2 S1 1+

RESIDUE   ESJ     26
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      2 CA   CAM
CONECT      CB     4 CA   SAJ HB1C HB2C
CONECT      SAJ    2 CB   CAM
CONECT      CAM    3 N    SAJ  CAO
CONECT      CAO    3 CAM  NAI  SAK
CONECT      NAI    2 CAO  CAP
CONECT      CAP    3 NAI  CAE  CAQ
CONECT      CAE    3 CAP  CAD  HAE
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAN    3 CAD  OAC  CAF
CONECT      OAC    2 CAN  HAC
CONECT      CAF    3 CAN  CAQ  HAF
CONECT      CAQ    3 CAP  CAF  SAK
CONECT      SAK    2 CAO  CAQ
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 OAC
CONECT      HAF    1 CAF
END   
HET    ESJ             26
HETSYN     ESJ D-LUCIFERIN
HETNAM     ESJ (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,
HETNAM   2 ESJ 3-thiazole-4-carboxylic acid
FORMUL      ESJ    C11 H8 N2 O3 S2

RESIDUE   ESK     65
CONECT      C2     4 C3   O1   H41  H40
CONECT      C3     4 C2   N4   C32  H38
CONECT      N4     3 C3   C5   H42
CONECT      C5     3 N4   C7   O6
CONECT      C7     4 C5   N8   H43  H44
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H47
CONECT      C12    3 C11  C13  H48
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H49
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  O17  N8
CONECT      O17    1 C16
CONECT      C22    4 C23  C27  N21  H51
CONECT      C23    4 C22  C24  H52  H53
CONECT      C24    4 C23  O25  H54  H55
CONECT      C26    4 C27  O25  H57  H56
CONECT      C27    4 C22  C26  H58  H59
CONECT      C35    3 C36  C34  H63
CONECT      C36    3 C35  C37  H64
CONECT      C37    3 C36  C32  H65
CONECT      O1     2 C2   H39
CONECT      O6     1 C5
CONECT      N8     3 C7   C16  C9
CONECT      C9     4 C10  N8   H45  H46
CONECT      C18    3 C13  N19  C30
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  N28
CONECT      N21    3 C22  C20  H50
CONECT      O25    2 C24  C26
CONECT      N28    2 C20  C29
CONECT      C29    3 N28  C30  H60
CONECT      C30    3 C18  C29  CL1
CONECT      CL1    1 C30
CONECT      C32    3 C3   C37  C33
CONECT      C33    3 C32  C34  H61
CONECT      C34    3 C35  C33  H62
CONECT      H41    1 C2
CONECT      H40    1 C2
CONECT      H38    1 C3
CONECT      H42    1 N4
CONECT      H43    1 C7
CONECT      H44    1 C7
CONECT      H47    1 C11
CONECT      H48    1 C12
CONECT      H49    1 C14
CONECT      H51    1 C22
CONECT      H52    1 C23
CONECT      H53    1 C23
CONECT      H54    1 C24
CONECT      H55    1 C24
CONECT      H57    1 C26
CONECT      H56    1 C26
CONECT      H58    1 C27
CONECT      H59    1 C27
CONECT      H63    1 C35
CONECT      H64    1 C36
CONECT      H65    1 C37
CONECT      H39    1 O1
CONECT      H45    1 C9
CONECT      H46    1 C9
CONECT      H50    1 N21
CONECT      H60    1 C29
CONECT      H61    1 C33
CONECT      H62    1 C34
END   
HET    ESK             65
HETNAM     ESK 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-o
HETNAM   2 ESK xidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxida
HETNAM   3 ESK nyl-1-phenyl-ethyl]ethanamide
FORMUL      ESK    C27 H28 Cl1 N5 O4

RESIDUE   ESL     45
CONECT      C2     4 C3   C12  C21  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   O1   C8   H7
CONECT      O1     2 C7   HO1
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  HO3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C2   C16  C20
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    ESL             45
HETSYN     ESL 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
HETNAM     ESL ESTRIOL
FORMUL      ESL    C18 H24 O3

RESIDUE   ESM     48
CONECT      C1     3 C10  C2   HC1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O17    2 C17 H17O
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      HC1    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H17O    1 O17
CONECT      HO3    1 O3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ESM             48
HETSYN     ESM 2-METHOXYESTRADIOL
HETNAM     ESM 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER
FORMUL      ESM    C19 H26 O3

RESIDUE   ESN     71
CONECT      C1     4 C2   H44  H43  H42
CONECT      C2     4 C1   C27  N3   H40
CONECT      C5     3 C6   C10  C4
CONECT      C6     3 C5   C7   H47
CONECT      C7     3 C6   C8   H48
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C10  N3   O12
CONECT      C13    3 C8   C25  N14
CONECT      C15    3 N14  N16  N23
CONECT      C19    4 C18  O20  H54  H55
CONECT      C21    4 C22  O20  H57  H56
CONECT      C22    4 C21  C17  H58  H59
CONECT      C24    3 C25  N23  H60
CONECT      C25    3 C13  C24  CL1
CONECT      C27    3 C2   O28  N29
CONECT      C31    4 C30  O32  H62  H63
CONECT      C35    3 C36  C34  H66
CONECT      C36    3 C35  C37  H67
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37  H69  H68  H70
CONECT      C39    3 C37  C33  H71
CONECT      N3     3 C2   C11  C4
CONECT      C4     4 C5   N3   H46  H45
CONECT      C9     3 C8   C10  H49
CONECT      O12    1 C11
CONECT      N14    2 C13  C15
CONECT      N16    3 C15  C17  H50
CONECT      C17    4 C22  N16  C18  H51
CONECT      C18    4 C19  C17  H52  H53
CONECT      O20    2 C19  C21
CONECT      N23    2 C15  C24
CONECT      CL1    1 C25
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H61
CONECT      C30    4 C31  N29  C33  H41
CONECT      O32    2 C31  H64
CONECT      C33    3 C39  C30  C34
CONECT      C34    3 C35  C33  H65
CONECT      H44    1 C1
CONECT      H43    1 C1
CONECT      H42    1 C1
CONECT      H40    1 C2
CONECT      H47    1 C6
CONECT      H48    1 C7
CONECT      H54    1 C19
CONECT      H55    1 C19
CONECT      H57    1 C21
CONECT      H56    1 C21
CONECT      H58    1 C22
CONECT      H59    1 C22
CONECT      H60    1 C24
CONECT      H62    1 C31
CONECT      H63    1 C31
CONECT      H66    1 C35
CONECT      H67    1 C36
CONECT      H69    1 C38
CONECT      H68    1 C38
CONECT      H70    1 C38
CONECT      H71    1 C39
CONECT      H46    1 C4
CONECT      H45    1 C4
CONECT      H49    1 C9
CONECT      H50    1 N16
CONECT      H51    1 C17
CONECT      H52    1 C18
CONECT      H53    1 C18
CONECT      H61    1 N29
CONECT      H41    1 C30
CONECT      H64    1 O32
CONECT      H65    1 C34
END   
HET    ESN             71
HETNAM     ESN (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4
HETNAM   2 ESN -yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})
HETNAM   3 ESN -1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
FORMUL      ESN    C29 H32 Cl1 N5 O4

RESIDUE   ESO     47
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ESO             47
HETNAM     ESO O3-PHOSPHONOESTRONE
FORMUL      ESO    C18 H23 O5 P1

RESIDUE   ESP     20
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ESP             20
HETNAM     ESP THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE
FORMUL      ESP    C8 H8 N3 S1 1+

RESIDUE   ESQ     60
CONECT      C2     3 C3   C14  CL1
CONECT      C3     3 C2   N4   H33
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N13
CONECT      C7     4 C8   C12  N6   H35
CONECT      C8     4 C7   C9   H37  H36
CONECT      C11    4 C12  O10  H40  H41
CONECT      C12    4 C7   C11  H42  H43
CONECT      C14    3 C2   C15  N13
CONECT      C15    3 C14  C16  C32
CONECT      C16    3 C15  C17  H44
CONECT      C19    4 C18  N20  H46  H47
CONECT      C21    4 C22  N20  H48  H49
CONECT      C22    4 C21  N23  H50  H51
CONECT      C24    4 C25  N23  H52  H53
CONECT      C25    4 C24  O26  H54  H55
CONECT      C27    4 C28  O26  H57  H56
CONECT      C28    4 C27  N23  H59  H58
CONECT      O30    1 C29
CONECT      C31    3 C18  C29  C32
CONECT      CL1    1 C2
CONECT      N6     3 C5   C7   H34
CONECT      C9     4 C8   O10  H39  H38
CONECT      O10    2 C11  C9
CONECT      N13    2 C5   C14
CONECT      C17    3 C16  C18  H45
CONECT      C18    3 C19  C31  C17
CONECT      N20    3 C19  C21  C29
CONECT      N23    3 C22  C24  C28
CONECT      O26    2 C25  C27
CONECT      C29    3 O30  C31  N20
CONECT      C32    3 C15  C31  H60
CONECT      H33    1 C3
CONECT      H35    1 C7
CONECT      H37    1 C8
CONECT      H36    1 C8
CONECT      H40    1 C11
CONECT      H41    1 C11
CONECT      H42    1 C12
CONECT      H43    1 C12
CONECT      H44    1 C16
CONECT      H46    1 C19
CONECT      H47    1 C19
CONECT      H48    1 C21
CONECT      H49    1 C21
CONECT      H50    1 C22
CONECT      H51    1 C22
CONECT      H52    1 C24
CONECT      H53    1 C24
CONECT      H54    1 C25
CONECT      H55    1 C25
CONECT      H57    1 C27
CONECT      H56    1 C27
CONECT      H59    1 C28
CONECT      H58    1 C28
CONECT      H34    1 N6
CONECT      H39    1 C9
CONECT      H38    1 C9
CONECT      H45    1 C17
CONECT      H60    1 C32
END   
HET    ESQ             60
HETNAM     ESQ 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-m
HETNAM   2 ESQ orpholin-4-ylethyl)-3~{H}-isoindol-1-one
FORMUL      ESQ    C23 H28 Cl1 N5 O3

RESIDUE   ESR     46
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   C13  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C4   C12  C19  H13
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C26  C27  C18
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     1 C1
CONECT      C18    4 C17  C19 H181 H182
CONECT      O26    1 C26
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    ESR             46
HETSYN     ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE
HETSYN   2 ESR -3,17(2H,4H)-DIONE
HETNAM     ESR 5-ALPHA-ESTRAN-3,17-DIONE
FORMUL      ESR    C18 H26 O2

RESIDUE   ESS     73
CONECT      C33    4 C23  C25  H1   H2
CONECT      C32    4 C25  N27  H3   H4
CONECT      N10    3 C11  C09  H5
CONECT      C23    4 C33  C24  O22  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C25    4 C33  C32  C24  C26
CONECT      C26    4 C25  N27  H9   H10
CONECT      C17    4 C16  C13  H11  H12
CONECT      C19    4 C11  O20  SG   H13
CONECT      C16    4 C17  N15  H14  H15
CONECT      C11    4 N10  C19  C12  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C17  C12  C14  H19
CONECT      C14    3 C13  N15  O18
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H20
CONECT      C05    4 C04  C06  H21  H22
CONECT      C06    4 C05  C07  C08  H23
CONECT      C07    4 C06  H24  H25  H26
CONECT      C08    4 C06  H27  H28  H29
CONECT      C09    3 N10  C04  O21
CONECT      N03    3 C02  C04  H30
CONECT      N15    3 C16  C14  H31
CONECT      N27    3 C32  C26  S1
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H34
CONECT      O21    1 C09
CONECT      O22    2 C23  C02
CONECT      SG     4 C19  O1   O3   O2
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C32
CONECT      H4     1 C32
CONECT      H5     1 N10
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C04
CONECT      H21    1 C05
CONECT      H22    1 C05
CONECT      H23    1 C06
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C08
CONECT      H28    1 C08
CONECT      H29    1 C08
CONECT      H30    1 N03
CONECT      H31    1 N15
CONECT      H34    1 O20
CONECT      O1     2 SG   H33
CONECT      O3     1 SG
CONECT      O2     1 SG
CONECT      H33    1 O1
CONECT      S1     4 N27  O4   O6   C1
CONECT      O4     1 S1
CONECT      O6     1 S1
CONECT      C1     4 S1   H32  H35  H36
CONECT      H32    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
END   
HET    ESS             73
HETNAM     ESS (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbony
HETNAM   2 ESS l}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-
HETNAM   3 ESS yl]propane-1-sulfonic acid
FORMUL      ESS    C21 H36 N4 O10 S2

RESIDUE   EST     44
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    EST             44
HETNAM     EST ESTRADIOL
FORMUL      EST    C18 H24 O2

RESIDUE   ESV     34
CONECT      C10    4 C7   H1   H2   H3
CONECT      C13    3 C15  C12  H4
CONECT      C15    3 C13  C16  H5
CONECT      C17    2 N3   N5
CONECT      C6     4 C7   C8   C9   N1
CONECT      C7     4 C10  C6   H6   H7
CONECT      C8     4 C6   H8   H9   H10
CONECT      C9     4 C6   H11  H12  H13
CONECT      C11    3 N1   N2   N3
CONECT      C12    3 C13  C14  N2
CONECT      C14    3 C12  N4   H14
CONECT      C16    3 C15  N4   H15
CONECT      N1     2 C6   C11
CONECT      N2     3 C11  C12  H16
CONECT      N3     3 C17  C11  H17
CONECT      N4     2 C14  C16
CONECT      N5     1 C17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 N2
CONECT      H17    1 N3
END   
HET    ESV             34
HETSYN     ESV P1075
HETNAM     ESV 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine
FORMUL      ESV    C12 H17 N5

RESIDUE   ESW     67
CONECT      C1     4 C2   H39  H38  H40
CONECT      C2     4 C1   C3   N4   C32
CONECT      C3     4 C2   H41  H43  H42
CONECT      N4     3 C2   C5   H44
CONECT      C5     3 N4   C7   O6
CONECT      C7     4 C5   N8   H45  H46
CONECT      C10    3 C11  C15  C9
CONECT      C11    3 C10  C12  H49
CONECT      C12    3 C11  C13  H50
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H51
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  O17  N8
CONECT      O17    1 C16
CONECT      C22    4 C23  C27  N21  H53
CONECT      C23    4 C22  C24  H54  H55
CONECT      C24    4 C23  O25  H56  H57
CONECT      C26    4 C27  O25  H59  H58
CONECT      C27    4 C22  C26  H60  H61
CONECT      C35    3 C36  C34  H65
CONECT      C36    3 C35  C37  H66
CONECT      C37    3 C36  C32  H67
CONECT      O6     1 C5
CONECT      N8     3 C7   C16  C9
CONECT      C9     4 C10  N8   H47  H48
CONECT      C18    3 C13  N19  C30
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  N28
CONECT      N21    3 C22  C20  H52
CONECT      O25    2 C24  C26
CONECT      N28    2 C20  C29
CONECT      C29    3 N28  C30  H62
CONECT      C30    3 C18  C29  CL1
CONECT      CL1    1 C30
CONECT      C32    3 C2   C37  C33
CONECT      C33    3 C32  C34  H63
CONECT      C34    3 C35  C33  H64
CONECT      H39    1 C1
CONECT      H38    1 C1
CONECT      H40    1 C1
CONECT      H41    1 C3
CONECT      H43    1 C3
CONECT      H42    1 C3
CONECT      H44    1 N4
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H49    1 C11
CONECT      H50    1 C12
CONECT      H51    1 C14
CONECT      H53    1 C22
CONECT      H54    1 C23
CONECT      H55    1 C23
CONECT      H56    1 C24
CONECT      H57    1 C24
CONECT      H59    1 C26
CONECT      H58    1 C26
CONECT      H60    1 C27
CONECT      H61    1 C27
CONECT      H65    1 C35
CONECT      H66    1 C36
CONECT      H67    1 C37
CONECT      H47    1 C9
CONECT      H48    1 C9
CONECT      H52    1 N21
CONECT      H62    1 C29
CONECT      H63    1 C33
CONECT      H64    1 C34
END   
HET    ESW             67
HETNAM     ESW 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-o
HETNAM   2 ESW xidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-
HETNAM   3 ESW 2-yl)ethanamide
FORMUL      ESW    C28 H30 Cl1 N5 O3

RESIDUE   ESX     21
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ESX             21
HETNAM     ESX BENZO[B]THIOPHENE-2-CARBOXAMIDINE
FORMUL      ESX    C9 H9 N2 S1 1+

RESIDUE   ESY     86
CONECT      C1     3 C2   C43  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C42
CONECT      C5     4 C4   O6   H5   H5A
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   N8   O41
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  C40  H9
CONECT      C10    3 C9   N11  O39
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C29  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  O28
CONECT      C19    4 C18  C20  O27  H19
CONECT      C20    4 C19  C21  C23  H20
CONECT      C21    3 C20  O22  H21
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C26  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C23  H26 H26A H26B
CONECT      O27    2 C19 HO27
CONECT      C29    3 C12  O30  O38
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32  H31 H31A
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O28    1 C18
CONECT      O38    1 C29
CONECT      O39    1 C10
CONECT      C40    4 C9   H40 H40A H40B
CONECT      O41    1 C7
CONECT      C42    3 C4   C43  H42
CONECT      C43    3 C1   C42  H43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    ESY             86
HETNAM     ESY benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S
HETNAM   2 ESY )-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate
FORMUL      ESY    C32 H43 N3 O8

RESIDUE   ESZ     44
CONECT      BR2    1 C8
CONECT      C8     4 BR2  C7   C9   H1
CONECT      C7     4 C8   O1   C5   H2
CONECT      O1     2 C7   H3
CONECT      C5     4 C7   C6   C4   C10
CONECT      C6     4 C5   H4   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 C3   C12  C21  H11
CONECT      C12    4 C2   C10  C14  H12
CONECT      C10    4 C5   C12  C9   H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C21    3 C2   C20  C16
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C18    3 C19  O3   C17
CONECT      O3     2 C18  H18
CONECT      C17    3 C18  C16  H19
CONECT      C16    3 C21  C17  C15
CONECT      C15    4 C16  C14  H20  H21
CONECT      C14    4 C12  C15  H22  H23
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 O1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 O3
CONECT      H19    1 C17
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C14
CONECT      H23    1 C14
END   
HET    ESZ             44
HETNAM     ESZ (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene
HETNAM   2 ESZ -3,17-diol
FORMUL      ESZ    C18 H23 Br1 O2

RESIDUE    ET     44
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N23
CONECT      C4     3 C3   C14  H4
CONECT      N5     3 C6   C14  C21
CONECT      C6     3 N5   C11  C15
CONECT      C7     3 C8   C11  H7
CONECT      C8     3 C7   C9   N24
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C6   C7   C12
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12  C14
CONECT      C14    3 C4   N5   C13
CONECT      C15    3 C6   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      N23    3 C3  H231 H232
CONECT      N24    3 C8  H241 H242
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    ET              44
HETNAM     ET  ETHIDIUM
FORMUL      ET     C21 H20 N3 1+

RESIDUE   ET0     29
CONECT      N1     3 C4   C3   HN1
CONECT      C4     3 N1   C8   C1
CONECT      C5     3 O2   O1   C9
CONECT      C6     3 C10  C1   H6
CONECT      C7     4 C9   C2   H7   H7A
CONECT      C8     3 C4   C11  H8
CONECT      C10    3 C6   C11  O3
CONECT      O2     1 C5
CONECT      O1     2 C5   HO1
CONECT      C9     4 C5   C7   H9   H9A
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 N1   C2   H3
CONECT      C1     3 C4   C6   C2
CONECT      C11    3 C8   C10  H11
CONECT      O3     2 C10  C12
CONECT      C12    4 O3   H12 H12A H12B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN1    1 N1
END   
HET    ET0             29
HETNAM     ET0 3-(5-methoxy-1H-indol-3-yl)propanoic acid
FORMUL      ET0    C12 H13 N1 O3

RESIDUE   ET1     46
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C16  H21
CONECT      N01    3 C02  C05  S15
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 N01  C04  C08
CONECT      C06    3 C07  C09  O10
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C05  C07  H08
CONECT      C09    3 C04  C06  H09
CONECT      O10    2 C06  C11
CONECT      C11    4 O10  H11 H11A H11B
CONECT      C12    4 C13  C03  H12 H12A
CONECT      C14    3 C13  O24  O25
CONECT      S15    4 N01  C16  O22  O23
CONECT      C16    3 C17  C21  S15
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  O26
CONECT      O22    1 S15
CONECT      O23    1 S15
CONECT      O24    1 C14
CONECT      O25    2 C14 HO25
CONECT      O26    2 C19  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H02    1 C02
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    ET1             46
HETNAM     ET1 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-y
HETNAM   2 ET1 l}propanoic acid
FORMUL      ET1    C19 H19 N1 O6 S1

RESIDUE   ET2     17
CONECT      NAA    3 CAI HNAA HNAB
CONECT      FAB    1 CAH
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAK  HAD
CONECT      CAE    3 CAH  CAJ  HAE
CONECT      NAF    3 CAI  CAJ HNAF
CONECT      NAG    2 CAI  CAK
CONECT      CAH    3 FAB  CAC  CAE
CONECT      CAI    3 NAA  NAF  NAG
CONECT      CAJ    3 CAE  NAF  CAK
CONECT      CAK    3 CAD  NAG  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAF    1 NAF
END   
HET    ET2             17
HETNAM     ET2 6-fluoro-1H-benzimidazol-2-amine
FORMUL      ET2    C7 H6 F1 N3

RESIDUE   ET3     83
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C08  C12  O14
CONECT      C15    4 O14  H2   H3   H4
CONECT      C17    3 C24  C16  C18
CONECT      C20    3 C21  C19  O37
CONECT      C21    3 C20  C22  C24
CONECT      C22    4 C21  C23  H5   H6
CONECT      C24    3 C17  C21  C25
CONECT      C26    3 C25  N27  O36
CONECT      C28    4 C29  N27  H7   H8
CONECT      C02    4 C03  O01  H9   H10
CONECT      C03    4 C02  N04  H11  H12
CONECT      C05    4 C06  N04  H13  H14
CONECT      C06    4 C05  O07  H15  H16
CONECT      C08    3 C13  C09  O07
CONECT      C09    3 C10  C08  H17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H18
CONECT      C16    3 C17  C11  O39
CONECT      C18    3 C17  C19  O38
CONECT      C19    3 C20  C18  H19
CONECT      C23    4 C22  H20  H21  H22
CONECT      C25    4 C24  C26  H23  H24
CONECT      C29    4 C28  O30  H25  H26
CONECT      C31    4 O30  H27  H28  H29
CONECT      C32    4 C33  N27  H30  H31
CONECT      C33    4 C32  O34  H32  H33
CONECT      C35    4 O34  H34  H35  H36
CONECT      C40    4 C41  N04  H37  H38
CONECT      C41    4 C40  O01  H39  H40
CONECT      N04    3 C03  C05  C40
CONECT      N27    3 C26  C28  C32
CONECT      O01    2 C02  C41
CONECT      O07    2 C06  C08
CONECT      O14    2 C13  C15
CONECT      O30    2 C29  C31
CONECT      O34    2 C33  C35
CONECT      O36    1 C26
CONECT      O37    2 C20  H42
CONECT      O38    2 C18  H43
CONECT      O39    1 C16
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C05
CONECT      H14    1 C05
CONECT      H15    1 C06
CONECT      H16    1 C06
CONECT      H17    1 C09
CONECT      H18    1 C12
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C33
CONECT      H33    1 C33
CONECT      H34    1 C35
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C41
CONECT      H42    1 O37
CONECT      H43    1 O38
END   
HET    ET3             83
HETNAM     ET3 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)pheny
HETNAM   2 ET3 l]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-met
HETNAM   3 ET3 hoxyethyl)ethanamide
FORMUL      ET3    C30 H42 N2 O9

RESIDUE   ET5     36
CONECT      N1     3 C1   C7   C13
CONECT      C1     4 N1   C10  H1   H2
CONECT      C2     4 C7   N3   H3   H4
CONECT      C3     3 N5   O7   H5
CONECT      C7     4 N1   C2   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C1   C9   N4   H8
CONECT      C11    3 C9   C12  O7
CONECT      C12    3 C11  N5   H9
CONECT      C13    3 N1   O8   OXT
CONECT      N3     3 C2   H11  H12
CONECT      N4     3 C10  O3   H14
CONECT      N5     2 C3   C12
CONECT      O3     2 N4   S1
CONECT      O4     2 S1   H13
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      O7     2 C3   C11
CONECT      O8     1 C13
CONECT      S1     4 O3   O4   O5   O6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 N4
CONECT      H13    1 O4
CONECT      OXT    2 C13  H10
CONECT      H10    1 OXT
END   
HET    ET5             36
HETNAM     ET5 (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(su
HETNAM   2 ET5 lfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic ac
HETNAM   3 ET5 id
FORMUL      ET5    C10 H14 N4 O7 S1

RESIDUE   ET6     73
CONECT      C33    4 C23  C25  H1   H2
CONECT      C32    4 C25  N27  H3   H4
CONECT      N10    3 C11  C09  H5
CONECT      C23    4 C33  C24  O22  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C25    4 C33  C32  C24  C26
CONECT      C26    4 C25  N27  H9   H10
CONECT      C17    4 C16  C13  H11  H12
CONECT      C19    4 C11  O20  SG   H13
CONECT      C16    4 C17  N15  H14  H15
CONECT      C11    4 N10  C19  C12  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C17  C12  C14  H19
CONECT      C14    3 C13  N15  O18
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H20
CONECT      C05    4 C04  C06  H21  H22
CONECT      C06    4 C05  C07  C08  H23
CONECT      C07    4 C06  H24  H25  H26
CONECT      C08    4 C06  H27  H28  H29
CONECT      C09    3 N10  C04  O21
CONECT      N03    3 C02  C04  H30
CONECT      N15    3 C16  C14  H31
CONECT      N27    3 C32  C26  S1
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H34
CONECT      O21    1 C09
CONECT      O22    2 C23  C02
CONECT      SG     4 C19  O2   O1   O3
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C32
CONECT      H4     1 C32
CONECT      H5     1 N10
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C04
CONECT      H21    1 C05
CONECT      H22    1 C05
CONECT      H23    1 C06
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C08
CONECT      H28    1 C08
CONECT      H29    1 C08
CONECT      H30    1 N03
CONECT      H31    1 N15
CONECT      H34    1 O20
CONECT      O2     2 SG   H32
CONECT      O1     1 SG
CONECT      O3     1 SG
CONECT      S1     4 N27  C1   O5   O4
CONECT      C1     4 S1   H33  H35  H36
CONECT      O5     1 S1
CONECT      O4     1 S1
CONECT      H32    1 O2
CONECT      H33    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
END   
HET    ET6             73
HETNAM     ET6 (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspi
HETNAM   2 ET6 ro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S
HETNAM   3 ET6 )-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      ET6    C21 H36 N4 O10 S2

RESIDUE   ET7     48
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    4 CAU  NAB  H4   H5
CONECT      NAB    3 CAT  CAA  CAC
CONECT      CAA    3 NAB  OBC  CAV
CONECT      OBC    1 CAA
CONECT      CAV    3 CAA  CAZ  CAW
CONECT      CAZ    3 CAV  CBA  H6
CONECT      CBA    3 CAZ  CBB  H7
CONECT      CBB    3 CBA  CAY  H8
CONECT      CAY    3 CBB  CAW  H9
CONECT      CAW    3 CAV  CAY  SAX
CONECT      SAX    2 CAW  CAD
CONECT      CAD    3 SAX  CAE  CAC
CONECT      CAE    3 CAD  CAH  H10
CONECT      CAC    3 NAB  CAD  CAF
CONECT      CAF    3 CAC  CAG  H11
CONECT      CAG    3 CAF  CAH  H12
CONECT      CAH    3 CAE  CAG  NAI
CONECT      NAI    3 CAH  CAJ  H13
CONECT      CAJ    3 NAI  OAK  CAL
CONECT      OAK    1 CAJ
CONECT      CAL    4 CAJ  CAM  H14  H15
CONECT      CAM    3 CAL  CAN  CAP
CONECT      CAN    3 CAM  CAO  H16
CONECT      CAO    3 CAN  CAR  H17
CONECT      CAR    3 CAO  F1   CAQ
CONECT      F1     1 CAR
CONECT      CAQ    3 CAR  CAP  H18
CONECT      CAP    3 CAM  CAQ  H19
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAZ
CONECT      H7     1 CBA
CONECT      H8     1 CBB
CONECT      H9     1 CAY
CONECT      H10    1 CAE
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 NAI
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAN
CONECT      H17    1 CAO
CONECT      H18    1 CAQ
CONECT      H19    1 CAP
END   
HET    ET7             48
HETNAM     ET7 ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazep
HETNAM   2 ET7 in-2-yl)-2-(4-fluorophenyl)ethanamide
FORMUL      ET7    C23 H19 F N2 O2 S

RESIDUE   ET8     34
CONECT      C18    3 N19  C17  H1
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C21  C5
CONECT      C21    3 C20  C16  H4
CONECT      C5     3 C16  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   C9
CONECT      C2     3 C3   C1   N7
CONECT      C1     3 C2   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      N7     3 C2   N8   H8
CONECT      N8     2 N7   C9
CONECT      C9     3 C3   N8   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C10  C14  H13
CONECT      H1     1 C18
CONECT      H2     1 C20
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 C6
CONECT      H8     1 N7
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
END   
HET    ET8             34
HETNAM     ET8 3-phenyl-5-(pyridin-4-yl)-1H-indazole
FORMUL      ET8    C18 H13 N3

RESIDUE   ET9     50
CONECT      C1'    4 C2'  C6'  N9   H1
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  H2   H3
CONECT      C3'    4 C2'  C4'  O3'  H4
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  C6'  H5
CONECT      C44    3 C6'  H6   H7
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      C6     3 C5   N1   O6
CONECT      C6'    3 C1'  C4'  C44
CONECT      C8     3 N7   N9   H10
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   H11  H12
CONECT      N3     3 C2   C4   H13
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O1A    2 PA   H14
CONECT      O1B    1 PB
CONECT      O1G    2 PG   H15
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H16
CONECT      O2G    2 PG   H17
CONECT      O3'    2 C3'  H18
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      O5'    2 C5'  PA
CONECT      O6     1 C6
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      H1     1 C1'
CONECT      H2     1 C2'
CONECT      H3     1 C2'
CONECT      H4     1 C3'
CONECT      H5     1 C4'
CONECT      H6     1 C44
CONECT      H7     1 C44
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C8
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N3
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O1G
xxCONECT      H16    1 O2B
xxCONECT      H17    1 O2G
CONECT      H18    1 O3'
END   
HET    ET9             50
HETSYN     ET9 Entecavir 5'-triphosphate
HETNAM     ET9 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)
HETNAM   2 ET9 -2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-
HETNAM   3 ET9 phosphory l] phosphono hydrogen phosphate
FORMUL      ET9    C12 H18 N5 O12 P3

RESIDUE   ETA     11
CONECT      CA     4 N    CB   HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   O    HB1  HB2
CONECT      O      2 CB   HO
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
END   
HET    ETA             11
HETNAM     ETA ETHANOLAMINE
FORMUL      ETA    C2 H7 N1 O1

RESIDUE   ETB     80
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HO8A
CONECT      O9A    2 P3B HO9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A HO1A
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HO5A
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP HCP1 HCP2
CONECT      CDP    4 CBP HDP1 HDP2 HDP3
CONECT      CEP    4 CBP HEP1 HEP2 HEP3
CONECT      CAP    4 CBP  OAP  C9P  HAP
CONECT      OAP    2 CAP HOAP
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P HN8P
CONECT      C7P    4 N8P  C6P H7P1 H7P2
CONECT      C6P    4 C7P  C5P H6P1 H6P2
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P HN4P
CONECT      C3P    4 N4P H3P1 H3P2 H3P3
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HO8A    1 O8A
xxCONECT     HO9A    1 O9A
CONECT      H4B    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     HO1A    1 O1A
xxCONECT     HO5A    1 O5A
CONECT     HCP1    1 CCP
CONECT     HCP2    1 CCP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HDP3    1 CDP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT     HN8P    1 N8P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HN4P    1 N4P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
END   
HET    ETB             80
HETSYN     ETB [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p
HETSYN   2 ETB hosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-
HETSYN   3 ETB 2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-o
HETSYN   4 ETB xobutyl dihydrogen diphosphate
HETNAM     ETB Ethyl Coenzyme A
FORMUL      ETB    C20 H34 N7 O16 P3

RESIDUE   ETC     48
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C11 H211 H212
CONECT      C11    4 C21  C12  C9   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C9     3 C11  C8   C10
CONECT      C8     3 C9   C14  C7
CONECT      C14    3 C8   C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O25  C18
CONECT      O25    2 C17  H25
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C12  C14  C18
CONECT      C10    3 C9   C5   C1
CONECT      C5     3 C10  C6   C4
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C8   C6   C20  HC7
CONECT      C20    4 C7   C19 H201 H202
CONECT      C19    4 C20 H191 H192 H193
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C4   O23  C2
CONECT      O23    2 C3   H23
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C10  C2   HC1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H25    1 O25
CONECT      H18    1 C18
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC4    1 C4
CONECT      H23    1 O23
CONECT      HC2    1 C2
CONECT      HC1    1 C1
END   
HET    ETC             48
HETNAM     ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8
HETNAM   2 ETC -DIOL
FORMUL      ETC    C22 H24 O2

RESIDUE   ETD      4
CONECT      C10    2 C11  H10
CONECT      C11    2 C10  H11
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    ETD              4
HETNAM     ETD ETHENYLENE GROUP
FORMUL      ETD    C2 H2

RESIDUE   ETE     34
CONECT      OH2    2 C12  HO2
CONECT      C12    4 OH2  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  OH5 H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      OH5    2 C14  C25
CONECT      C15    4 C25  OH6 H151 H152
CONECT      C25    4 OH5  C15 H251 H252
CONECT      OH6    2 C15  C26
CONECT      C26    4 OH6 H261 H262 H263
CONECT      HO2    1 OH2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    ETE             34
HETNAM     ETE 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
FORMUL      ETE    C9 H20 O5

RESIDUE   ETF      9
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     4 C1   O    H21  H22
CONECT      O      2 C2   HO
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O
END   
HET    ETF              9
HETNAM     ETF TRIFLUOROETHANOL
FORMUL      ETF    C2 H3 F3 O1

RESIDUE   ETG     79
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8   H3   H3A
CONECT      C4     4 C2   C9   H4   H4A
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C24
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    4 N21  H23 H23A H23B
CONECT      C24    3 C9   N25  O38
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  O28  H27 H27A
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  S36 HN34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
END   
HET    ETG             79
HETNAM     ETG (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-
HETNAM   2 ETG yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~
HETNAM   3 ETG 3,7~]decane-1-carboxamide
FORMUL      ETG    C29 H41 N3 O5 S1

RESIDUE   ETH      7
CONECT      C1     3 C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETH              7
HETNAM     ETH ETHYL GROUP
FORMUL      ETH    C2 H5

RESIDUE   ETI      8
CONECT      C1     4 C2   I    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      I      1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETI              8
HETNAM     ETI IODOETHANE
FORMUL      ETI    C2 H5 I1

RESIDUE   ETJ     39
CONECT      C1     4 C    C2   O1   H1
CONECT      O2     1 C7
CONECT      C3     3 C11  C    C6
CONECT      C4     4 C5   N    H2   H17
CONECT      C5     4 C4   C8   H3   H18
CONECT      C7     3 O2   C8   N
CONECT      C8     4 C5   C7   H4   H5
CONECT      C9     4 C2   H6   H7   H8
CONECT      C10    4 C2   H9   H10  H11
CONECT      C11    3 C3   C13  H12
CONECT      C12    3 C14  C6   H13
CONECT      C13    3 C11  C14  C15
CONECT      N      3 C4   C7   C
CONECT      C      4 C1   C3   N    H14
CONECT      O      2 C2   C6
CONECT      C14    3 C12  C13  H15
CONECT      C15    2 C13  N1
CONECT      C2     4 C1   C9   C10  O
CONECT      C6     3 C3   C12  O
CONECT      N1     1 C15
CONECT      O1     2 C1   H16
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C
CONECT      H15    1 C14
CONECT      H16    1 O1
CONECT      H17    1 C4
CONECT      H18    1 C5
END   
HET    ETJ             39
HETSYN     ETJ Levcromakalim
HETNAM     ETJ (3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrro
HETNAM   2 ETJ lidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
FORMUL      ETJ    C16 H18 N2 O3

RESIDUE   ETK     61
CONECT      F14    1 C11
CONECT      C11    3 F14  C10  C12
CONECT      C10    3 C11  S16  C9
CONECT      S16    2 C10  C17
CONECT      C17    4 S16  C18  H1   H2
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C23  C25  C21
CONECT      C25    3 C22  O27  O26
CONECT      O27    2 C25  H7
CONECT      O26    1 C25
CONECT      C21    3 C22  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      C12    3 C11  F13  C7
CONECT      F13    1 C12
CONECT      C7     3 C12  S4   C8
CONECT      S4     4 C7   O5   N1   O6
CONECT      O5     1 S4
CONECT      N1     3 S4   H10  H11
CONECT      O6     1 S4
CONECT      C8     3 C7   C9   N58
CONECT      C9     3 C10  C8   F15
CONECT      F15    1 C9
CONECT      N58    3 C8   C28  H12
CONECT      C28    4 N58  C35  C29  H13
CONECT      C35    4 C28  C34  H14  H15
CONECT      C34    4 C35  C33  H16  H17
CONECT      C33    4 C34  C32  H18  H19
CONECT      C32    4 C33  C31  H20  H21
CONECT      C31    4 C32  C30  H22  H23
CONECT      C30    4 C31  C29  H24  H25
CONECT      C29    4 C28  C30  H26  H27
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 O27
CONECT      H8     1 C21
CONECT      H9     1 C20
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 N58
CONECT      H13    1 C28
CONECT      H14    1 C35
CONECT      H15    1 C35
CONECT      H16    1 C34
CONECT      H17    1 C34
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    ETK             61
HETNAM     ETK 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfa
HETNAM   2 ETK moyl-phenyl]sulfanylethyl]benzoic acid
FORMUL      ETK    C23 H27 F3 N2 O4 S2

RESIDUE   ETL     55
CONECT      N15    3 C19  C13  C16
CONECT      C17    4 C18  C16  H1   H23
CONECT      C18    4 C17  C19  H2   H3
CONECT      C19    4 N15  C18  C20  H4
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      C02    3 C03  C07 CL01
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C03  C05  H6
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H7
CONECT      C07    3 C02  C06  H8
CONECT      C08    4 C05  C09  C12  C13
CONECT      C09    4 C08  C10  H9   H10
CONECT      C10    4 C09  C11  H11  H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C12    4 C08  C11  H15  H16
CONECT      C13    3 N15  C08  O14
CONECT      C16    4 N15  C17  H17  H24
CONECT      C23    3 C24  N22  N31
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C30  N27
CONECT      C29    3 C30  N28  H20
CONECT      C30    3 C26  C29  N31
CONECT      N22    3 C20  C23  H21
CONECT      N27    3 C26  N28  H22
CONECT      N28    2 C29  N27
CONECT      N31    2 C23  C30
CONECT      O14    1 C13
CONECT     CL01    1 C02
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C29
CONECT      H21    1 N22
CONECT      H22    1 N27
CONECT      H23    1 C17
CONECT      H24    1 C16
END   
HET    ETL             55
HETNAM     ETL 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyra
HETNAM   2 ETL zolo[4,3-b]pyridin-5-yl-D-prolinamide
FORMUL      ETL    C23 H24 Cl N5 O2

RESIDUE   ETM     21
CONECT      SD     2 C1   HSD
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      C5     4 N1   H51  H52  H53
CONECT      HSD    1 SD
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    ETM             21
HETNAM     ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL
FORMUL      ETM    C5 H14 N1 S1 1+

RESIDUE   ETN     13
CONECT      N      3 C    C1   HN
CONECT      C      4 N    H1   H2   H3
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETN             13
HETNAM     ETN METHYLETHYLAMINE
FORMUL      ETN    C3 H9 N1

RESIDUE   ETO     11
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CA     4 CB   O2   HA1  HA2
CONECT      O2     2 CA   C
CONECT      C      3 O2   O    H
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    ETO             11
HETNAM     ETO ETHOXYCARBONYL GROUP
FORMUL      ETO    C3 H6 O2

RESIDUE   ETP     41
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   C4
CONECT      N1     3 C3   S1   HN1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      S1     4 N1   O3   O4   C10
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      S3     2 C7   C10
CONECT      C7     3 S3   C8   HC7
CONECT      C8     3 C7   C9   S2
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 S1   S3   C9
CONECT      S2     4 C8   O6   O5   C11
CONECT      O6     1 S2
CONECT      O5     1 S2
CONECT      C11    3 S2   C16  C12
CONECT      C16    3 C11  C15 HC16
CONECT      C15    3 C16  C14 HC15
CONECT      C14    3 C15  C13 HC14
CONECT      C13    3 C14  C12 HC13
CONECT      C12    3 C11  C13 HC12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HN1    1 N1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HC16    1 C16
CONECT     HC15    1 C15
CONECT     HC14    1 C14
CONECT     HC13    1 C13
CONECT     HC12    1 C12
END   
HET    ETP             41
HETNAM     ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLB
HETNAM   2 ETP ORONIC ACID
FORMUL      ETP    C16 H14 B1 N1 O6 S3

RESIDUE   ETQ     48
CONECT      C1     3 O1   C2   C7
CONECT      N1     3 C8   C9   HN1
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C4
CONECT      C2     3 C1   C3   C16
CONECT      N2     3 C10  C13  C14
CONECT      O2     2 C5   C6
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C8
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 O2   C4   C7
CONECT      C6     4 O2   H6   H6A  H6B
CONECT      C7     3 C1   C5   C8
CONECT      C8     3 N1   O3   C7
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 N2   C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N2   C12  H13 H13A
CONECT      C14    4 N2   C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C2   C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    ETQ             48
HETNAM     ETQ 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl
HETNAM   2 ETQ }-6-hydroxy-2-methoxybenzamide
FORMUL      ETQ    C17 H25 Cl1 N2 O3

RESIDUE   ETR     57
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O    N
CONECT      O      1 C15
CONECT      N      3 C15  C21  HN
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HN     1 N
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    ETR             57
HETNAM     ETR N-ETHYL RETINAMIDE
FORMUL      ETR    C22 H33 N1 O1

RESIDUE   ETS     35
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5   C18  HN4
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N14  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT      HN4    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ETS             35
HETSYN     ETS Dorzolamide
HETNAM     ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIEN
HETNAM   2 ETS O(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      ETS    C10 H16 N2 O4 S3

RESIDUE   ETT     57
CONECT      C01    3 CAL  CAM  CBD
CONECT      C02    3 CAM  CAX  H02
CONECT      C03    4 CAI  C3   H03 H03A
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O1B    2 C1  HO1B
CONECT      O9     2 C9   HO9
CONECT      O1A    1 C1
CONECT      O8     2 C8   HO8
CONECT      O4     2 C4   HO4
CONECT      CAI    3 C03  CAJ  HAI
CONECT      O7     2 C7   HO7
CONECT      CAJ    3 CAI  CAX  HAJ
CONECT      C9     4 O9   C8   H91  H92
CONECT      CAL    3 C01  CAN  HAL
CONECT      CAM    3 C01  C02  HAM
CONECT      N5     3 C10  C5   HN5
CONECT      CAN    3 CAL  CAX  HAN
CONECT      O6     2 C2   C6
CONECT      C10    3 C11  O10  N5
CONECT      C1     3 O1B  O1A  C2
CONECT      C3     3 C03  C2   C4
CONECT      C2     3 O6   C1   C3
CONECT      C8     4 O8   C9   C7   H8
CONECT      C4     4 O4   C3   C5   H4
CONECT      C7     4 O7   C8   C6   H7
CONECT      C5     4 N5   C4   C6   H5
CONECT      C6     4 O6   C7   C5   H6
CONECT      CAX    3 C02  CAJ  CAN
CONECT      CBD    4 C01  HBD HBDA HBDB
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HO1B    1 O1B
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO4    1 O4
CONECT      HAI    1 CAI
CONECT      HO7    1 O7
CONECT      HAJ    1 CAJ
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HN5    1 N5
CONECT      HAN    1 CAN
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
END   
HET    ETT             57
HETSYN     ETT 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-me
HETSYN   2 ETT thylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-en
HETSYN   3 ETT onic acid
HETNAM     ETT 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methyl
HETNAM   2 ETT phenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic
HETNAM   3 ETT  acid
FORMUL      ETT    C21 H27 N1 O8

RESIDUE   ETU     64
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C2   C3   C23
CONECT      O      1 C2
CONECT      CL     1 C22
CONECT      C1     4 C    N1   C2   H1
CONECT      N1     3 C1   C4   C5
CONECT      O1     2 C6   C7
CONECT      C2     3 N    O    C1
CONECT      N2     3 C15  C16  C18
CONECT      C3     4 N    C4   H3   H3A
CONECT      N3     2 N4   C21
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N4     2 N3   C22
CONECT      C5     4 N1   C6   H5   H5A
CONECT      N5     3 N6   C21  C22
CONECT      C6     4 O1   C5   H6   H6A
CONECT      N6     2 N5   C18
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10  C14  C17  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N2   C14  H15 H15A
CONECT      C16    4 N2   C17  H16 H16A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      C18    3 N2   N6   C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N3   N5   C20
CONECT      C22    3 CL   N4   N5
CONECT      C23    4 N    H23 H23A H23B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    ETU             64
HETNAM     ETU (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazi
HETNAM   2 ETU n-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-pip
HETNAM   3 ETU erazinone
FORMUL      ETU    C24 H30 Cl1 N7 O2

RESIDUE   ETV     26
CONECT      O4     1 C9
CONECT      C9     3 O4   N5   N4
CONECT      N5     2 C9   C10
CONECT      C10    3 N5   N6   C11
CONECT      N6     3 C10 HN61 HN62
CONECT      C11    3 C10  F2   C12
CONECT      F2     1 C11
CONECT      C12    3 C11  N4   H12
CONECT      N4     3 C9   C12  C13
CONECT      C13    4 N4   O5   C14  H13
CONECT      O5     2 C13  C15
CONECT      C15    4 O5   C16  S2   H15
CONECT      C16    4 C15  O6  H161 H162
CONECT      O6     2 C16  HO6
CONECT      S2     2 C15  C14
CONECT      C14    4 C13  S2  H141 H142
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO6    1 O6
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    ETV             26
HETSYN     ETV 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA-
HETSYN   2 ETV 2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; 
HETSYN   3 ETV EMTRIVA
HETNAM     ETV 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATH
HETNAM   2 ETV IOLAN-5-YL]PYRIMIDIN-2(1H)-ONE
FORMUL      ETV    C8 H10 F1 N3 O3 S1

RESIDUE   ETW     57
CONECT      C07    4 C08  H1   H2   H3
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C08  C12  H7
CONECT      C14    4 C11  N15  H8   H9
CONECT      N15    3 C14  C16  H10
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C39
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  C38
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  O27  C28
CONECT      O27    2 C26  H15
CONECT      C28    3 C26  C29  H16
CONECT      C29    3 C23  C28  O30
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  C32  C37
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C32  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  H19
CONECT      C36    3 C35  C37  H20
CONECT      C37    3 C22  C31  C36
CONECT      C38    3 C21  C39  C40
CONECT      C39    3 C18  C38  H21
CONECT      C40    3 C38  O41  O42
CONECT      O41    2 C40  H22
CONECT      O42    1 C40
CONECT      H1     1 C07
CONECT      H2     1 C07
CONECT      H3     1 C07
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 N15
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 O27
CONECT      H16    1 C28
CONECT      H17    1 C32
CONECT      H19    1 C35
CONECT      H20    1 C36
CONECT      H21    1 C39
CONECT      H22    1 O41
END   
HET    ETW             57
HETNAM     ETW 5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxi
HETNAM   2 ETW danylidene-4~{H}-xanthen-9-yl)benzoic acid
FORMUL      ETW    C29 H21 N1 O6

RESIDUE   ETX     16
CONECT      C2     4 O2   C1   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 C1   HO1
CONECT      C1     4 C2   O1   H11  H12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    ETX             16
HETNAM     ETX 2-ETHOXYETHANOL
FORMUL      ETX    C4 H10 O2

RESIDUE   ETY     19
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   CG   H71  H72
CONECT      CG     3 C7   C3   C5
CONECT      C3     3 CG   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 CG   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   HO1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    ETY             19
HETNAM     ETY 4-ethylphenol
FORMUL      ETY    C8 H10 O1

RESIDUE   ETZ     15
CONECT      O1     2 C2   C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 O1   C1   H4   H5
CONECT      C3     4 O1   C4   H6   H7
CONECT      C4     4 C3   H8   H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
END   
HET    ETZ             15
HETNAM     ETZ diethyl ether
FORMUL      ETZ    C4 H10 O1

RESIDUE    EU      1
END   
HET    EU               1
HETNAM     EU  EUROPIUM ION
FORMUL      EU     Eu1 2+

RESIDUE   EU1     64
CONECT      C01    4 O02  H1   H2   H3
CONECT      C03    3 C35  N04  O02
CONECT      C05    3 C06  N04  H4
CONECT      C06    3 C05  C07  C34
CONECT      C07    4 C06  O08  H5   H6
CONECT      C09    3 C10  C14  O08
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C09  C13  H10
CONECT      C15    3 C12  C16  C33
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    3 C16  N19  O18
CONECT      C20    4 C21  N19  H13  H14
CONECT      C21    4 C20  C22  H15  H30
CONECT      C22    4 C21  C23  C24  S28
CONECT      C23    4 C22  H16  H17  H18
CONECT      C24    3 C22  N26  O25
CONECT      C29    4 S28  H19  H20  H21
CONECT      C32    4 C33  N19  H22  H23
CONECT      C33    3 C15  C32  H24
CONECT      C34    3 C06  C35  H25
CONECT      C35    3 C03  C34  CL1
CONECT      N04    2 C03  C05
CONECT      N19    3 C17  C20  C32
CONECT      N26    3 C24  O27  H26
CONECT      O02    2 C01  C03
CONECT      O08    2 C07  C09
CONECT      O18    1 C17
CONECT      O25    1 C24
CONECT      O27    2 N26  H27
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      S28    4 C22  C29  O30  O31
CONECT      CL1    1 C35
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 N26
CONECT      H27    1 O27
CONECT      H30    1 C21
END   
HET    EU1             64
HETNAM     EU1 (2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]p
HETNAM   2 EU1 henyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-m
HETNAM   3 EU1 ethyl-2-(methylsulfonyl)butanamide
FORMUL      EU1    C24 H28 Cl1 N3 O7 S1

RESIDUE   EU2     41
CONECT      C2     3 C3   C14  CL1
CONECT      C3     3 C2   N4   H25
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N13
CONECT      C7     4 C8   C12  N6   H27
CONECT      C8     4 C7   C9   H28  H29
CONECT      C11    4 C12  O10  H33  H32
CONECT      C12    4 C7   C11  H34  H35
CONECT      C14    3 C2   C15  N13
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  H36
CONECT      C19    4 C18  N20  H39  H38
CONECT      C21    3 C23  N20  O22
CONECT      C23    3 C21  C24  C18
CONECT      C24    3 C15  C23  H41
CONECT      CL1    1 C2
CONECT      N6     3 C5   C7   H26
CONECT      C9     4 C8   O10  H30  H31
CONECT      O10    2 C11  C9
CONECT      N13    2 C5   C14
CONECT      C17    3 C16  C18  H37
CONECT      C18    3 C19  C23  C17
CONECT      N20    3 C19  C21  H40
CONECT      O22    1 C21
CONECT      H25    1 C3
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H33    1 C11
CONECT      H32    1 C11
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C16
CONECT      H39    1 C19
CONECT      H38    1 C19
CONECT      H41    1 C24
CONECT      H26    1 N6
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H37    1 C17
CONECT      H40    1 N20
END   
HET    EU2             41
HETNAM     EU2 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-di
HETNAM   2 EU2 hydroisoindol-1-one
FORMUL      EU2    C17 H17 Cl1 N4 O2

RESIDUE   EU3      1
END   
HET    EU3              1
HETNAM     EU3 EUROPIUM (III) ION
FORMUL      EU3    Eu1 3+

RESIDUE   EU4     54
CONECT      C10    3 C15  C09  C11
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C14  C19
CONECT      C15    3 C10  C14  C16
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  H3
CONECT      C24    3 C19  C23  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C01  C03  N04  H8
CONECT      C03    4 C02  H9   H10  H11
CONECT      C06    3 C07  C29  N05
CONECT      C07    2 C06  C08
CONECT      C08    2 C07  C09
CONECT      C09    3 C10  C08  C18
CONECT      C11    3 C10  N12  H12
CONECT      C14    3 C13  C15  H13
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  C09  H15
CONECT      C19    3 C13  C20  C24
CONECT      C23    3 C22  C24  H16
CONECT      C25    4 C21  F26  F27  F28
CONECT      C29    3 C06  C30  C34
CONECT      C30    3 C29  N04  N31
CONECT      C32    3 N31  N33  H17
CONECT      C34    3 C29  N33  N35
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      N04    3 C02  C30  N05
CONECT      N05    2 C06  N04
CONECT      N31    2 C30  C32
CONECT      N33    2 C32  C34
CONECT      N35    3 C34  H18  H19
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C32
CONECT      H18    1 N35
CONECT      H19    1 N35
END   
HET    EU4             54
HETNAM     EU4 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoqui
HETNAM   2 EU4 nolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      EU4    C26 H19 F3 N6

RESIDUE   EU5     75
CONECT      O2     1 C12
CONECT      O3     1 C17
CONECT      C7     3 C6   C8   H1
CONECT      C16    4 C17  C15  N4   H2
CONECT      C19    3 C20  C24  C18
CONECT      CL     1 C21
CONECT      C21    3 CL   C20  C22
CONECT      C20    3 C19  C21  H3
CONECT      C22    3 C21  C23  H4
CONECT      C23    3 C22  C24  H5
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  N6   H6   H7
CONECT      N6     3 C25  H8   H9
CONECT      C18    4 C19  N5   H11  H12
CONECT      N5     3 C18  C17  H13
CONECT      C17    3 O3   C16  N5
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C15  C13  H16  H17
CONECT      C13    4 C14  N4   H18  H19
CONECT      N4     3 C16  C13  C12
CONECT      C12    3 O2   N4   C4
CONECT      C4     4 C12  C3   N3   H20
CONECT      C3     4 C4   C2   H21  H22
CONECT      C2     4 C3   C1   H23  H24
CONECT      C1     4 C2   N2   H25  H26
CONECT      N2     3 C1   C    H27
CONECT      C      3 N2   N1   N
CONECT      N1     3 C    H28  H29
CONECT      N      2 C    H30
CONECT      N3     3 C4   S    H32
CONECT      S      4 N3   O    O1   C5
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C5     4 S    C6   H33  H34
CONECT      C6     3 C7   C5   C11
CONECT      C11    3 C6   C10  H35
CONECT      C10    3 C11  C9   H36
CONECT      C9     3 C10  C8   H37
CONECT      C8     3 C7   C9   H38
CONECT      H1     1 C7
CONECT      H2     1 C16
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 N6
CONECT      H9     1 N6
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N5
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 N2
CONECT      H28    1 N1
CONECT      H29    1 N1
CONECT      H30    1 N
CONECT      H32    1 N3
CONECT      H33    1 C5
CONECT      H34    1 C5
CONECT      H35    1 C11
CONECT      H36    1 C10
CONECT      H37    1 C9
CONECT      H38    1 C8
END   
HET    EU5             75
HETNAM     EU5 (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methy
HETNAM   2 EU5 l]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfon
HETNAM   3 EU5 ylamino]pentanoyl]pyrrolidine-2-carboxamide
FORMUL      EU5    C26 H36 Cl1 N7 O4 S1

RESIDUE   EU7     34
CONECT      CA     4 CB   HA3  HA2  HA1
CONECT      CB     4 CA   NC   CD   HB
CONECT      NC     3 CB  HNC2 HNC3
CONECT      CD     4 CB   CE1  CE2  CE3
CONECT      CE1    4 CD   CF1 HE12 HE11
CONECT      CE2    4 CD   CF2 HE22 HE21
CONECT      CE3    4 CD   CF3 HE32 HE31
CONECT      CF1    4 CE1  CG1  CG3  HF1
CONECT      CF2    4 CE2  CG1  CG2  HF2
CONECT      CF3    4 CE3  CG2  CG3  HF3
CONECT      CG1    4 CF1  CF2 HG12 HG11
CONECT      CG2    4 CF2  CF3 HG22 HG21
CONECT      CG3    4 CF1  CF3 HG32 HG31
CONECT      HA3    1 CA
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HB     1 CB
CONECT     HNC2    1 NC
CONECT     HNC3    1 NC
CONECT     HE12    1 CE1
CONECT     HE11    1 CE1
CONECT     HE22    1 CE2
CONECT     HE21    1 CE2
CONECT     HE32    1 CE3
CONECT     HE31    1 CE3
CONECT      HF1    1 CF1
CONECT      HF2    1 CF2
CONECT      HF3    1 CF3
CONECT     HG12    1 CG1
CONECT     HG11    1 CG1
CONECT     HG22    1 CG2
CONECT     HG21    1 CG2
CONECT     HG32    1 CG3
CONECT     HG31    1 CG3
END   
HET    EU7             34
HETSYN     EU7 S-RIMANTADINE
HETNAM     EU7 (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]eth
HETNAM   2 EU7 an-1-amine
FORMUL      EU7    C12 H21 N1

RESIDUE   EU9     62
CONECT      O17    1 C15
CONECT      C15    3 O17  O16  C14
CONECT      O16    2 C15  H1
CONECT      C14    4 C15  N18  C13  H2
CONECT      N18    3 C14  H3   H4
CONECT      C13    4 C14  C12  H6   H7
CONECT      C12    4 C13  S11  H8   H9
CONECT      S11    3 C12  C7   C19
CONECT      C7     4 S11  C3   H10  H11
CONECT      C3     3 C7   C21  C41
CONECT      C21    3 C3   C1   H12
CONECT      C1     3 C21  C61  H13
CONECT      C61    3 C1   C51  H14
CONECT      C51    3 C61  C41  H15
CONECT      C41    3 C3   C51  N8
CONECT      N8     3 C41  O10  O9
CONECT      O10    1 N8
CONECT      O9     1 N8
CONECT      C19    4 S11  C20  H16  H17
CONECT      C20    4 C19  O24  C27  H18
CONECT      O24    2 C20  C23
CONECT      C23    4 O24  C22  N9   H19
CONECT      C22    4 C23  O26  C27  H20
CONECT      O26    2 C22  H21
CONECT      C27    4 C20  C22  O25  H22
CONECT      O25    2 C27  H23
CONECT      N9     3 C23  C8   C4
CONECT      C8     3 N9   N7   H24
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H25  H26
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H27
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 O16
CONECT      H2     1 C14
CONECT      H3     1 N18
CONECT      H4     1 N18
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C21
CONECT      H13    1 C1
CONECT      H14    1 C61
CONECT      H15    1 C51
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 C22
CONECT      H21    1 O26
CONECT      H22    1 C27
CONECT      H23    1 O25
CONECT      H24    1 C8
CONECT      H25    1 N6
CONECT      H26    1 N6
CONECT      H27    1 C2
END   
HET    EU9             62
HETNAM     EU9 [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
HETNAM   2 EU9 xolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanyli
HETNAM   3 EU9 dene-butyl]-[(2-nitrophenyl)methyl]sulfanium
FORMUL      EU9    C21 H26 N7 O7 S1 1+

RESIDUE   EUA    107
CONECT      C02    3 C27  N03  O01
CONECT      C04    4 C05  C15  N03 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C13  N10
CONECT      C11    3 C42  N10  O12
CONECT      C13    3 C09  C14 H131
CONECT      C14    3 C06  C13 H141
CONECT      C15    3 C04  N16  O26
CONECT      C17    4 C18  N16 H172 H171
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22  C24
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    3 C21  C25 H241
CONECT      C25    3 C18  C24 H251
CONECT      C27    4 C02  C28  N48 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C47
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C46  N33
CONECT      C34    3 C35  N33  O45
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  N37 H362 H361
CONECT      C38    4 C39  N37 H381 H382
CONECT      C39    4 C38  N40 H392 H391
CONECT      C41    4 C42  N40 H411 H412
CONECT      C42    4 C11  C41 H421 H422
CONECT      C43    4 C44  N40 H431 H432
CONECT      C44    4 C43  N37 H441 H442
CONECT      C46    3 C32  C47 H461
CONECT      C47    3 C29  C46 H471
CONECT      C50    3 C51  C55  S49
CONECT      C51    3 C50  C52 H511
CONECT      C52    3 C51  C53 H521
CONECT      C53    3 C52  C54 H531
CONECT      C54    3 C53  C55 H541
CONECT      C55    3 C50  C54 H551
CONECT      N03    3 C02  C04 H031
CONECT      N10    3 C09  C11 H101
CONECT      N16    3 C15  C17 H161
CONECT      N23    3 C22  H1  H232
CONECT      N33    3 C32  C34 H331
CONECT      N37    3 C36  C38  C44
CONECT      N40    3 C39  C41  C43
CONECT      N48    3 C27  S49 H481
CONECT      O01    1 C02
CONECT      O12    1 C11
CONECT      O26    1 C15
CONECT      O45    1 C34
CONECT      O56    1 S49
CONECT      O57    1 S49
CONECT      S49    4 C50  N48  O56  O57
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H511    1 C51
CONECT     H521    1 C52
CONECT     H531    1 C53
CONECT     H541    1 C54
CONECT     H551    1 C55
CONECT     H031    1 N03
CONECT     H101    1 N10
CONECT     H161    1 N16
CONECT      H1     1 N23
CONECT     H232    1 N23
CONECT     H331    1 N33
CONECT     H481    1 N48
END   
HET    EUA            107
HETNAM     EUA (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(
HETNAM   2 EUA benzenesulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-penta
HETNAM   3 EUA azatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),
HETNAM   4 EUA 14,16,24,27,29-hexaene-19-carboxamide
FORMUL      EUA    C42 H50 N8 O6 S

RESIDUE   EUB     31
CONECT      CAG    3 CAD  CAH  H1
CONECT      CAD    3 CAG  SAC  CAE
CONECT      SAC    2 CAD  CAB
CONECT      CAB    3 SAC  NAA  NAF
CONECT      NAA    3 CAB  H2   H3
CONECT      NAF    2 CAB  CAE
CONECT      CAE    3 CAD  NAF  CAJ
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAH    3 CAG  CAI  OAK
CONECT      OAK    2 CAH  CAL
CONECT      CAL    4 OAK  CAM  H6   H7
CONECT      CAM    3 CAL  CAN  CAR
CONECT      CAN    3 CAM  CAO  H8
CONECT      CAO    3 CAN  CAP  H9
CONECT      CAP    3 CAO  CAS  CAQ
CONECT      CAS    2 CAP  NAT
CONECT      NAT    1 CAS
CONECT      CAQ    3 CAP  CAR  H10
CONECT      CAR    3 CAM  CAQ  H11
CONECT      H1     1 CAG
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAO
CONECT      H10    1 CAQ
CONECT      H11    1 CAR
END   
HET    EUB             31
HETNAM     EUB 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecar
HETNAM   2 EUB bonitrile
FORMUL      EUB    C15 H11 N3 O1 S1

RESIDUE   EUD     41
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C3   C8   H2
CONECT      C3     4 C2   C4   C5   H33
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C2   C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    EUD             41
HETNAM     EUD EUDESMANE CATION
FORMUL      EUD    C15 H26

RESIDUE   EUE     22
CONECT      CAN    4 SAK  H1   H2   H3
CONECT      SAK    4 CAN  OAL  OAM  CAC
CONECT      OAL    1 SAK
CONECT      OAM    1 SAK
CONECT      CAC    3 SAK  CAD  CAB
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  SAG  CAF
CONECT      SAG    2 CAE  CAH
CONECT      CAH    3 SAG  NAJ  NAI
CONECT      NAJ    3 CAH  H5   H6
CONECT      NAI    2 CAH  CAF
CONECT      CAF    3 CAE  NAI  CAA
CONECT      CAA    3 CAF  CAB  H7
CONECT      CAB    3 CAC  CAA  H8
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAD
CONECT      H5     1 NAJ
CONECT      H6     1 NAJ
CONECT      H7     1 CAA
CONECT      H8     1 CAB
END   
HET    EUE             22
HETNAM     EUE 6-methylsulfonyl-1,3-benzothiazol-2-amine
FORMUL      EUE    C8 H8 N2 O2 S2

RESIDUE   EUF     22
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  S03  H4   H5
CONECT      S03    2 C02  S1
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      S1     2 S03  C5
CONECT      C5     3 S1   N1   S2
CONECT      N1     2 C5   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   S2   C1
CONECT      S2     2 C5   C3
CONECT      C1     3 C3   C4   H6
CONECT      C4     3 C1   C6   H7
CONECT      C6     3 C4   C7   H8
CONECT      C7     3 C2   C6   H9
CONECT      H6     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
END   
HET    EUF             22
HETNAM     EUF 2-(ethyldisulfanyl)-1,3-benzothiazole
FORMUL      EUF    C9 H9 N1 S3

RESIDUE   EUG     24
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C10  H81
CONECT      C9     4 O3   H91  H92  H93
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      C10    4 C8   H10  H11  H12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
END   
HET    EUG             24
HETSYN     EUG Isoeugenol
HETNAM     EUG 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
FORMUL      EUG    C10 H12 O2

RESIDUE   EUH     20
CONECT      FAM    1 CAL
CONECT      CAL    4 FAM  FAN  FAO  SAK
CONECT      FAN    1 CAL
CONECT      FAO    1 CAL
CONECT      SAK    2 CAL  CAH
CONECT      CAH    3 SAK  CAG  CAI
CONECT      CAG    3 CAH  CAD  H1
CONECT      CAD    3 CAG  SAC  CAE
CONECT      SAC    2 CAD  CAB
CONECT      CAB    3 SAC  NAA  NAF
CONECT      NAA    3 CAB  H2   H3
CONECT      NAF    2 CAB  CAE
CONECT      CAE    3 CAD  NAF  CAJ
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAH  CAJ  H5
CONECT      H1     1 CAG
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
END   
HET    EUH             20
HETNAM     EUH 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
FORMUL      EUH    C8 H5 F3 N2 S2

RESIDUE   EUI     51
CONECT      O20    1 C18
CONECT      C18    3 O20  C15  N19
CONECT      C15    3 C18  C14  C10
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  F17  C11
CONECT      F17    1 C12
CONECT      C11    3 C12  F16  C10
CONECT      F16    1 C11
CONECT      C10    3 C15  C11  N9
CONECT      N9     3 C10  C5   H9
CONECT      C5     3 N9   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   I8   C1
CONECT      I8     1 C2
CONECT      C6     3 C5   F7   C1
CONECT      F7     1 C6
CONECT      C1     3 C2   C6   H1
CONECT      N19    3 C18  C23  C21
CONECT      C23    4 N19  C22 H231 H232
CONECT      C22    4 C23  C21  O24  C25
CONECT      C21    4 N19  C22 H211 H212
CONECT      O24    2 C22  H24
CONECT      C25    4 C22  C30  N26  H25
CONECT      C30    4 C25  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  N26 H271 H272
CONECT      N26    3 C25  C27  H26
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 N9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 O24
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H26    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    EUI             51
HETNAM     EUI [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM
HETNAM   2 EUI INO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN
HETNAM   3 EUI -1-YL]METHANONE
FORMUL      EUI    C21 H21 F3 I1 N3 O2

RESIDUE   EUJ     96
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   H7
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   H8
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   H9
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1   H10
CONECT      O13    2 P1   C1C
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    2 P3   H11
CONECT      O32    1 P3
CONECT      O33    2 P3   H12
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    2 P5   H13
CONECT      O52    2 P5   H14
CONECT      O53    1 P5
CONECT      C1A    3 C2A  O1A  O2C
CONECT      C1B    3 C2B  O1B  O3C
CONECT      C1C    4 O13  C2C  H15  H16
CONECT      C2A    4 C1A  C3A  H17  H18
CONECT      C2B    4 C1B  C3B  H19  H20
CONECT      C2C    4 C1C  C3C  O2C  H21
CONECT      C3A    4 C2A  C4A  H22  H23
CONECT      C3B    4 C2B  C4B  H24  H25
CONECT      C3C    4 C2C  O3C  H26  H27
CONECT      C4A    4 C3A  C5A  H28  H29
CONECT      C4B    4 C3B  C5B  H30  H31
CONECT      C5A    4 C4A  C6A  H32  H33
CONECT      C5B    4 C4B  C6B  H34  H35
CONECT      C6A    4 C5A  C7A  H36  H37
CONECT      C6B    4 C5B  C7B  H38  H39
CONECT      C7A    4 C6A  C8A  H40  H41
CONECT      C7B    4 C6B  C8B  H42  H43
CONECT      C8A    4 C7A  H44  H45  H46
CONECT      C8B    4 C7B  H47  H48  H49
CONECT      O1A    1 C1A
CONECT      O1B    1 C1B
CONECT      O2C    2 C1A  C2C
CONECT      O3C    2 C1B  C3C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 O2
CONECT      H8     1 O4
CONECT      H9     1 O6
xxCONECT      H10    1 O12
xxCONECT      H11    1 O31
xxCONECT      H12    1 O33
xxCONECT      H13    1 O51
xxCONECT      H14    1 O52
CONECT      H15    1 C1C
CONECT      H16    1 C1C
CONECT      H17    1 C2A
CONECT      H18    1 C2A
CONECT      H19    1 C2B
CONECT      H20    1 C2B
CONECT      H21    1 C2C
CONECT      H22    1 C3A
CONECT      H23    1 C3A
CONECT      H24    1 C3B
CONECT      H25    1 C3B
CONECT      H26    1 C3C
CONECT      H27    1 C3C
CONECT      H28    1 C4A
CONECT      H29    1 C4A
CONECT      H30    1 C4B
CONECT      H31    1 C4B
CONECT      H32    1 C5A
CONECT      H33    1 C5A
CONECT      H34    1 C5B
CONECT      H35    1 C5B
CONECT      H36    1 C6A
CONECT      H37    1 C6A
CONECT      H38    1 C6B
CONECT      H39    1 C6B
CONECT      H40    1 C7A
CONECT      H41    1 C7A
CONECT      H42    1 C7B
CONECT      H43    1 C7B
CONECT      H44    1 C8A
CONECT      H45    1 C8A
CONECT      H46    1 C8A
CONECT      H47    1 C8B
CONECT      H48    1 C8B
CONECT      H49    1 C8B
END   
HET    EUJ             96
HETNAM     EUJ (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydr
HETNAM   2 EUJ oxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}
HETNAM   3 EUJ propane-1,2-diyl dioctanoate
FORMUL      EUJ    C25 H49 O19 P3

RESIDUE   EUK     30
CONECT      CAG    3 CAD  CAH  H1
CONECT      CAD    3 CAG  SAC  CAE
CONECT      SAC    2 CAD  CAB
CONECT      CAB    3 SAC  NAA  NAF
CONECT      NAA    3 CAB  H2   H3
CONECT      NAF    2 CAB  CAE
CONECT      CAE    3 CAD  NAF  CAJ
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAH    3 CAG  CAI  SAK
CONECT      SAK    2 CAH  CAL
CONECT      CAL    4 SAK  CAM  H6   H7
CONECT      CAM    3 CAL  CAN  CAR
CONECT      CAN    3 CAM  CAO  H8
CONECT      CAO    3 CAN  CLS  CAP
CONECT      CLS    1 CAO
CONECT      CAP    3 CAO  CLT  CAQ
CONECT      CLT    1 CAP
CONECT      CAQ    3 CAP  CAR  H9
CONECT      CAR    3 CAM  CAQ  H10
CONECT      H1     1 CAG
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAQ
CONECT      H10    1 CAR
END   
HET    EUK             30
HETNAM     EUK 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol
HETNAM   2 EUK -2-amine
FORMUL      EUK    C14 H10 Cl2 N2 S2

RESIDUE   EUL     37
CONECT      C11    3 C16  N10  N12
CONECT      C13    3 N12  N14  H1
CONECT      C02    3 C03  N10  O01
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C03  C07  BR9
CONECT      C15    3 C16  N14  S23
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  S23
CONECT      C19    4 C18  C20  H6   H7
CONECT      C20    4 C19  C21  H8   H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C17  C21  H12  H13
CONECT      N10    3 C11  C02  H14
CONECT      N12    2 C11  C13
CONECT      N14    2 C13  C15
CONECT      O01    1 C02
CONECT      S23    2 C15  C18
CONECT      BR9    1 C08
CONECT      H1     1 C13
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 N10
END   
HET    EUL             37
HETNAM     EUL 2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]p
HETNAM   2 EUL yrimidin-4-yl)benzamide
FORMUL      EUL    C17 H14 Br1 N3 O1 S1

RESIDUE   EUM     55
CONECT      C11    3 C10  C12  H1
CONECT      C19    3 C20  C18  H2
CONECT      C21    3 C20  C    H3
CONECT      C5     3 C6   C4   H4
CONECT      C2     3 O3   N1   C3
CONECT      C6     3 C5   C16  N2
CONECT      C7     4 C8   N2   H5   H6
CONECT      C14    3 C15  C13  H7
CONECT      C15    3 C14  C10  H8
CONECT      C8     3 C7   N3   O2
CONECT      N3     3 C8   C9   H9
CONECT      C1     3 N1   C18  C
CONECT      C4     3 C5   C3   H10
CONECT      C10    3 C11  C15  C9
CONECT      C17    3 C16  C3   H11
CONECT      C20    3 C19  C21  H12
CONECT      C16    3 C6   C17  H13
CONECT      C9     4 N3   C10  H14  H15
CONECT      O3     1 C2
CONECT      N1     3 C2   C1   H16
CONECT      C18    3 C19  C1   H17
CONECT      C      3 C21  C1   N
CONECT      N      3 C    H18  H19
CONECT      C3     3 C2   C4   C17
CONECT      N2     3 C6   C7   H20
CONECT      O2     1 C8
CONECT      C13    3 C14  S    C12
CONECT      S      4 C13  O1   N4   O
CONECT      O1     1 S
CONECT      N4     3 S    H21  H22
CONECT      O      1 S
CONECT      C12    3 C11  C13  H23
CONECT      H1     1 C11
CONECT      H2     1 C19
CONECT      H3     1 C21
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 N3
CONECT      H10    1 C4
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C16
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N1
CONECT      H17    1 C18
CONECT      H18    1 N
CONECT      H19    1 N
CONECT      H20    1 N2
CONECT      H21    1 N4
CONECT      H22    1 N4
CONECT      H23    1 C12
END   
HET    EUM             55
HETSYN     EUM N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino
HETSYN   2 EUM )ethyl)amino)benzamide
HETNAM     EUM ~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoy
HETNAM   2 EUM lphenyl)methylamino]ethyl]amino]benzamide
FORMUL      EUM    C22 H23 N5 O4 S

RESIDUE   EUN     38
CONECT      C21    4 C20 H213 H211 H212
CONECT      C20    3 C21  C05  C09
CONECT      C10    3 C11  C19  C09
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13 H121
CONECT      C14    3 C15  C19  N13
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C19    3 C10  C14  C18
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C19  C17 H181
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    3 C01  N03  N22
CONECT      C04    3 C05  N03  O23
CONECT      C05    3 C20  C04  C06
CONECT      C06    3 C05  C07  N22
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C20  C10  C08
CONECT      N03    3 C02  C04 H031
CONECT      N13    2 C12  C14
CONECT      N22    2 C02  C06
CONECT      O23    1 C04
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H031    1 N03
END   
HET    EUN             38
HETNAM     EUN 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one
FORMUL      EUN    C19 H15 N3 O1

RESIDUE   EUO     35
CONECT      C10    3 C09  C11  N15
CONECT      C13    3 C09  C14  H1
CONECT      C20    4 S16  H2   H3   H4
CONECT      C01    3 N02  N06  S16
CONECT      C03    3 C04  N02  N17
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C07  N06
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C10  C13  C08
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C07  C11  H8
CONECT      C14    3 C13  N15  H9
CONECT      C18    4 N17  H10  H11  H12
CONECT      N02    2 C01  C03
CONECT      N06    2 C01  C05
CONECT      N15    3 C10  C14  H13
CONECT      N17    3 C03  C18  H14
CONECT      O19    1 S16
CONECT      O21    1 S16
CONECT      S16    4 C20  C01  O19  O21
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C04
CONECT      H6     1 C08
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N15
CONECT      H14    1 N17
END   
HET    EUO             35
HETNAM     EUO 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4
HETNAM   2 EUO -amine
FORMUL      EUO    C14 H14 N4 O2 S1

RESIDUE   EUP     19
CONECT      NAD    3 CAE  H16  H2
CONECT      CAE    4 NAD  CAN  CAF  H17
CONECT      CAN    4 CAE  OAO  CAP  H18
CONECT      OAO    2 CAN  H19
CONECT      CAP    4 CAN  NAQ  H20  H21
CONECT      NAQ    3 CAP  H22  H23
CONECT      CAF    3 CAE  O    OXT
CONECT      O      1 CAF
CONECT      H16    1 NAD
CONECT      H17    1 CAE
CONECT      H18    1 CAN
CONECT      H19    1 OAO
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 NAQ
CONECT      H23    1 NAQ
CONECT      H2     1 NAD
CONECT      OXT    2 CAF  HXT
CONECT      HXT    1 OXT
END   
HET    EUP             19
HETNAM     EUP 4-amino-L-allothreonine
FORMUL      EUP    C4 H10 N2 O3

RESIDUE   EUQ     71
CONECT      C4     3 C5   N3   NBC
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NBB
CONECT      CAA    4 CAF  H2   H3   H4
CONECT      CAB    4 NAY  H5   H6   H7
CONECT      CAF    4 CAA  CBD  H8   H9
CONECT      CAG    3 CAH  CAI  H10
CONECT      CAH    3 CAG  CAJ  H11
CONECT      CAI    3 CAG  CBK  H12
CONECT      CAJ    3 CAH  CBL  H13
CONECT      CAK    3 CAM  CBG  H14
CONECT      CAL    3 CAN  CBG  H15
CONECT      CAM    3 CAK  CBH  H16
CONECT      CAN    3 CAL  CBH  H17
CONECT      CAP    3 CBI  NBN  H18
CONECT      CAQ    4 CAR  NBA  H19  H20
CONECT      CAR    4 CAQ  NBN  H21  H22
CONECT      CAS    4 CBG  NAZ  H23  H24
CONECT      CAT    4 CBI  NAZ  H25  H26
CONECT      CBD    3 CAF  NBA  OAC
CONECT      CBE    3 CBL  NAY  OAD
CONECT      CBG    3 CAK  CAL  CAS
CONECT      CBH    3 CAM  CAN  NBB
CONECT      CBI    3 CAP  CAT  NAV
CONECT      CBK    3 CAI  CBL  NBC
CONECT      CBL    3 CAJ  CBE  CBK
CONECT      NAV    2 CBI  NAW
CONECT      NAW    2 NAV  NBN
CONECT      NAY    3 CAB  CBE  H27
CONECT      NAZ    3 CAS  CAT  H28
CONECT      NBA    3 CAQ  CBD  H30
CONECT      NBB    3 C2   CBH  H31
CONECT      NBC    3 C4   CBK  H32
CONECT      NBN    3 CAP  CAR  NAW
CONECT      OAC    1 CBD
CONECT      OAD    1 CBE
CONECT      CL5    1 C5
CONECT      H1     1 C6
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H25    1 CAT
CONECT      H26    1 CAT
CONECT      H27    1 NAY
CONECT      H28    1 NAZ
CONECT      H30    1 NBA
CONECT      H31    1 NBB
CONECT      H32    1 NBC
END   
HET    EUQ             71
HETNAM     EUQ 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,
HETNAM   2 EUQ 2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimi
HETNAM   3 EUQ din-4-yl]amino]-~{N}-methyl-benzamide
FORMUL      EUQ    C27 H31 Cl1 N10 O2

RESIDUE   EUR     42
CONECT      O01    2 C02  H01
CONECT      C02    4 O01  C03 H021 H022
CONECT      C03    3 C02  N04  N08
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  CL1  C07
CONECT      CL1    1 C05
CONECT      C07    3 C05  N08  C09
CONECT      N08    3 C03  C07  H08
CONECT      C09    3 C07  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  CL2  C18
CONECT      CL2    1 C16
CONECT      C18    3 C16  O19  C29
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CL3  C24
CONECT      CL3    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  C28  C26
CONECT      C28    3 C20  C25  H28
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT      C29    3 C13  C18  F30
CONECT      F30    1 C29
CONECT      H01    1 O01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H08    1 N08
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H24    1 C24
END   
HET    EUR             42
HETNAM     EUR 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen
HETNAM   2 EUR oxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-im
HETNAM   3 EUR idazole-5-carboxamide
FORMUL      EUR    C19 H12 Cl3 F1 N4 O3

RESIDUE   EUS     74
CONECT      C6     4 S    H1   H2   H3
CONECT      O1     1 S
CONECT      C11    4 C21  O11  O51  H4
CONECT      C12    4 C22  C62  N12  H5
CONECT      C13    4 C23  O53  O62  H6
CONECT      C21    4 C11  C31  N21  H7
CONECT      C22    4 C12  C32  H8   H9
CONECT      C23    4 C13  C33  O23  H10
CONECT      C31    4 C21  C41  H11  H12
CONECT      C32    4 C22  C42  N32  H13
CONECT      C33    4 C23  C43  N33  H14
CONECT      C41    3 C31  C51  H15
CONECT      C42    4 C32  C52  O11  H16
CONECT      C43    4 C33  C53  C83  O43
CONECT      C51    3 C41  C61  O51
CONECT      C52    4 C42  C62  O52  H17
CONECT      C53    4 C43  O53  H18  H19
CONECT      C61    4 C51  N61  H20  H21
CONECT      C62    4 C12  C52  O62  H22
CONECT      C83    4 C43  H23  H24  H25
CONECT      C93    4 N33  H26  H27  H28
CONECT      N12    3 C12  S    H29
CONECT      N21    3 C21  H30  H31
CONECT      N32    3 C32  H33  H34
CONECT      N33    3 C33  C93  H36
CONECT      N61    3 C61  H38  H39
CONECT      O11    2 C11  C42
CONECT      O2     1 S
CONECT      O23    2 C23  H41
CONECT      O43    2 C43  H42
CONECT      O51    2 C11  C51
CONECT      O52    2 C52  H43
CONECT      O53    2 C13  C53
CONECT      O62    2 C13  C62
CONECT      S      4 C6   O1   N12  O2
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C33
CONECT      H15    1 C41
CONECT      H16    1 C42
CONECT      H17    1 C52
CONECT      H18    1 C53
CONECT      H19    1 C53
CONECT      H20    1 C61
CONECT      H21    1 C61
CONECT      H22    1 C62
CONECT      H23    1 C83
CONECT      H24    1 C83
CONECT      H25    1 C83
CONECT      H26    1 C93
CONECT      H27    1 C93
CONECT      H28    1 C93
CONECT      H29    1 N12
CONECT      H30    1 N21
CONECT      H31    1 N21
CONECT      H33    1 N32
CONECT      H34    1 N32
CONECT      H36    1 N33
CONECT      H38    1 N61
CONECT      H39    1 N61
CONECT      H41    1 O23
CONECT      H42    1 O43
CONECT      H43    1 O52
END   
HET    EUS             74
HETNAM     EUS N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(amin
HETNAM   2 EUS omethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C
HETNAM   3 EUS -methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-
HETNAM   4 EUS hydroxycyclohexyl]methanesulfonamide
FORMUL      EUS    C20 H39 N5 O9 S1

RESIDUE   EUT     46
CONECT      C1     3 C4   C5   H1
CONECT      C2     3 C4   C6   H2
CONECT      C3     3 C5   C6   H3
CONECT      C4     3 C1   C2   N20
CONECT      C5     3 C1   C3   F25
CONECT      C6     3 C2   C3   F26
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   N19  N21
CONECT      C9     3 C7   N22  O23
CONECT      C10    3 N19  N20  N22
CONECT      C11    4 C12  C17 H111 H112
CONECT      C12    4 C11  N22 H121 H122
CONECT      C13    4 C15  N21 H131 H132
CONECT      C14    4 C16  N21 H141 H142
CONECT      C15    4 C13  O24 H151 H152
CONECT      C16    4 C14  O24 H161 H162
CONECT      C17    4 C11  C18  N20  H17
CONECT      C18    4 C17  F27  F28  F29
CONECT      N19    2 C8   C10
CONECT      N20    3 C4   C10  C17
CONECT      N21    3 C8   C13  C14
CONECT      N22    3 C9   C10  C12
CONECT      O23    1 C9
CONECT      O24    2 C15  C16
CONECT      F25    1 C5
CONECT      F26    1 C6
CONECT      F27    1 C18
CONECT      F28    1 C18
CONECT      F29    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H17    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    EUT             46
HETNAM     EUT (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(t
HETNAM   2 EUT rifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin
HETNAM   3 EUT -4-one
FORMUL      EUT    C18 H17 F5 N4 O2

RESIDUE   EUU     58
CONECT      C13    4 S10  H1   H2   H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  N22
CONECT      C20    3 C21  C16  H5
CONECT      C21    3 C20  N22  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C28    4 N26  H9   H10  H11
CONECT      C01    3 N02  N06  S10
CONECT      C03    3 C04  N02  N07
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C14  N06
CONECT      C08    4 C09  N07  H13  H14
CONECT      C09    4 C08  C29  H15  H16
CONECT      C14    3 C15  C05  C19
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C14  C18  H18
CONECT      C23    4 C24  N22  H19  H20
CONECT      C25    4 C24  N26  H21  H22
CONECT      C27    4 N26  H23  H24  H25
CONECT      C29    4 C09  H26  H27  H28
CONECT      N02    2 C01  C03
CONECT      N06    2 C01  C05
CONECT      N07    3 C03  C08  H29
CONECT      N22    3 C17  C21  C23
CONECT      N26    3 C28  C25  C27
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      S10    4 C13  C01  O11  O12
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C04
CONECT      H13    1 C08
CONECT      H14    1 C08
CONECT      H15    1 C09
CONECT      H16    1 C09
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 N07
END   
HET    EUU             58
HETNAM     EUU 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfo
HETNAM   2 EUU nyl-N-propyl-pyrimidin-4-amine
FORMUL      EUU    C21 H29 N5 O2 S1

RESIDUE   EUW     70
CONECT      C4     3 C5   N3   NBD
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAG
CONECT      CAH    3 CAI  CAM  NAG
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  CAK  H3
CONECT      CAK    3 CAJ  CAL  CAN
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAH  CAL  H5
CONECT      CAN    4 CAK  NAO  H6   H7
CONECT      CAP    3 CAQ  CAS  NAO
CONECT      CAQ    3 CAP  CAR  NAV
CONECT      CAR    3 CAQ  CAS  OAU
CONECT      CAS    3 CAP  CAR  OAT
CONECT      CAW    4 CAX  NAV  H8   H9
CONECT      CAX    4 CAW  NAY  H10  H11
CONECT      CAZ    3 CBA  NAY  OBC
CONECT      CBA    4 CAZ  CBB  H12  H13
CONECT      CBB    4 CBA  H14  H15  H16
CONECT      CBE    3 CBF  CBJ  NBD
CONECT      CBF    3 CBE  CBG  CBK
CONECT      CBG    3 CBF  CBH  H17
CONECT      CBH    3 CBG  CBI  H18
CONECT      CBI    3 CBH  CBJ  H19
CONECT      CBJ    3 CBE  CBI  H20
CONECT      CBK    3 CBF  NBM  OBL
CONECT      CBN    4 NBM  H21  H22  H23
CONECT      NAG    3 C2   CAH  H24
CONECT      NAO    3 CAN  CAP  H25
CONECT      NAV    3 CAQ  CAW  H26
CONECT      NAY    3 CAX  CAZ  H27
CONECT      NBD    3 C4   CBE  H28
CONECT      NBM    3 CBK  CBN  H29
CONECT      OAT    1 CAS
CONECT      OAU    1 CAR
CONECT      OBC    1 CAZ
CONECT      OBL    1 CBK
CONECT      CL1    1 C5
CONECT      H1     1 C6
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CBB
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CBG
CONECT      H18    1 CBH
CONECT      H19    1 CBI
CONECT      H20    1 CBJ
CONECT      H21    1 CBN
CONECT      H22    1 CBN
CONECT      H23    1 CBN
CONECT      H24    1 NAG
CONECT      H25    1 NAO
CONECT      H26    1 NAV
CONECT      H27    1 NAY
CONECT      H28    1 NBD
CONECT      H29    1 NBM
END   
HET    EUW             70
HETNAM     EUW 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamin
HETNAM   2 EUW o)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]
HETNAM   3 EUW -5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamid
HETNAM   4 EUW e
FORMUL      EUW    C28 H29 Cl1 N8 O4

RESIDUE   EUX     81
CONECT      C1     3 C6   N2   N24
CONECT      C3     3 N2   C7   N4
CONECT      C5     3 C6   N4   H1
CONECT      C6     3 C1   C5   H2
CONECT      N2     2 C1   C3
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   N9   H3
CONECT      C11    3 C7   N10  H4
CONECT      C13    4 C16  C17  S12  H5
CONECT      C16    4 C13  C17  H6   H7
CONECT      C17    4 C13  C16  H8   H9
CONECT      C18    3 C19  N23  H10
CONECT      C19    3 C18  C20  C27
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  N23  N24
CONECT      C26    3 C27  C31  N25
CONECT      C27    3 C19  C26  C28
CONECT      C28    3 C27  C29  O42
CONECT      C29    3 C28  C30  H12
CONECT      C30    3 C29  C31  N35
CONECT      C31    3 C26  C30  H13
CONECT      C32    4 C33  C34  N25  H14
CONECT      C33    4 C32  H15  H16  H17
CONECT      C34    4 C32  H18  H19  H20
CONECT      C36    4 C37  N35  H21  H22
CONECT      C37    4 C36  N38  H23  H24
CONECT      C39    4 C40  N38  H25  H26
CONECT      C40    4 C39  N35  H27  H28
CONECT      C41    4 N38  H29  H30  H31
CONECT      C43    4 C44  O42  H32  H33
CONECT      C44    4 C43  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      N10    3 C11  N9   S12
CONECT      N23    2 C18  C22
CONECT      N24    3 C1   C22  H34
CONECT      N25    3 C20  C26  C32
CONECT      N35    3 C30  C36  C40
CONECT      N38    3 C37  C39  C41
CONECT      N4     2 C3   C5
CONECT      N9     2 C8   N10
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      O42    2 C28  C43
CONECT      S12    4 C13  N10  O14  O15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C21
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C37
CONECT      H24    1 C37
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C40
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C41
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 N24
END   
HET    EUX             81
HETNAM     EUX N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]
HETNAM   2 EUX -7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris
HETNAM   3 EUX (fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine
FORMUL      EUX    C31 H34 F3 N9 O3 S1

RESIDUE   EUY     51
CONECT      C10    3 C09  N05  O11
CONECT      C12    3 C13  C17  C08
CONECT      C13    3 C12  C14  H1
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C12  C16  H4
CONECT      C01    4 C02  H5   H6   H7
CONECT      C02    4 C01  C03  C23  S27
CONECT      C03    4 C02  C04  H8   H9
CONECT      C04    4 C03  N05  H10  H11
CONECT      C06    3 C07  N05  H12
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C12  C07  C09
CONECT      C09    3 C10  C08  H14
CONECT      C20    3 C21  N19  H15
CONECT      C21    3 C20  N22  H16
CONECT      C23    3 C02  N25  O24
CONECT      C28    4 S27  H17  H18  H19
CONECT      N05    3 C10  C04  C06
CONECT      N18    3 C15  N19  N22
CONECT      N19    2 C20  N18
CONECT      N22    2 C21  N18
CONECT      N25    3 C23  O26  H20
CONECT      O11    1 C10
CONECT      O24    1 C23
CONECT      O26    2 N25  H21
CONECT      O29    1 S27
CONECT      O30    1 S27
CONECT      S27    4 C02  C28  O29  O30
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C09
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 N25
CONECT      H21    1 O26
END   
HET    EUY             51
HETNAM     EUY (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[
HETNAM   2 EUY 4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butana
HETNAM   3 EUY mide
FORMUL      EUY    C19 H21 N5 O5 S1

RESIDUE   EV0     22
CONECT      O11    1 C3
CONECT      C3     3 O11  C1   N5
CONECT      C1     3 C3   C2   H1
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   N7   N4
CONECT      N7     3 C6   HN7 HN7A
CONECT      N4     2 C6   C2
CONECT      C2     3 C1   N4   C8
CONECT      C8     4 C2   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      H1     1 C1
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    EV0             22
HETNAM     EV0 2-amino-6-propylpyrimidin-4(3H)-one
FORMUL      EV0    C7 H11 N3 O1

RESIDUE   EV1     46
CONECT      C25    4 O24 H251 H252 H253
CONECT      O24    2 C25  C16
CONECT      C16    3 O24  C15  C17
CONECT      C15    3 C16  O22  C14
CONECT      O22    2 C15  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  C11
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  N9   C3
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O20  C6
CONECT      O20    2 C5   C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      C6     3 C5   C1   O18
CONECT      C1     3 C2   C6   H1
CONECT      O18    2 C6   C19
CONECT      C19    4 O18 H191 H192 H193
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    EV1             46
HETSYN     EV1 Papaverine
HETNAM     EV1 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
FORMUL      EV1    C20 H21 N O4

RESIDUE   EV2     30
CONECT      N12    3 C10 HN12 HN1A
CONECT      C10    3 N12  N8   C9
CONECT      N8     2 C10  C6
CONECT      C6     3 N8   C4   C5
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C9     3 C10  N7   N11
CONECT      N7     2 C9   C5
CONECT      C5     3 C6   N7   C3
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      N11    3 C9   C16  C15
CONECT      C16    4 N11  C14  H16 H16A
CONECT      C14    4 C16  C13  H14 H14A
CONECT      C13    4 C14  C15  H13 H13A
CONECT      C15    4 N11  C13  H15 H15A
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    EV2             30
HETNAM     EV2 3-pyrrolidin-1-ylquinoxalin-2-amine
FORMUL      EV2    C12 H14 N4

RESIDUE   EV3     27
CONECT      C1     3 C2   C3  CL15
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   N7
CONECT      C6     3 C4   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C6   C8   C11
CONECT      N10    3 C8  HN10 HN1A
CONECT      C11    4 N9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C13 HO14
CONECT     CL15    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO14    1 O14
END   
HET    EV3             27
HETNAM     EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol
FORMUL      EV3    C10 H12 Cl1 N3 O1

RESIDUE   EV4     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N8
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL7
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C5
CONECT      N8     3 C2   C9   C12
CONECT      C9     3 N8   N10  N11
CONECT      N10    2 C3   C9
CONECT      N11    3 C9  HN11 HN1A
CONECT      C12    4 N8   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  C19
CONECT      C18    4 N17  H18 H18A H18B
CONECT      C19    4 N17  C20  C24  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C19  C23  H24 H24A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    EV4             49
HETNAM     EV4 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-
HETNAM   2 EV4 N-methylbutanamide
FORMUL      EV4    C18 H25 Cl1 N4 O1

RESIDUE   EV5     52
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C1   C8   C12
CONECT      N10    3 C8  HN10 HN1A
CONECT     CL11    1 C4
CONECT      C12    4 N9   C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C19 HN17
CONECT      O18    1 C16
CONECT      C19    4 N17  C20  H19 H19A
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C20  C24  H25 H25A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    EV5             52
HETNAM     EV5 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclo
HETNAM   2 EV5 hexylmethyl)pentanamide
FORMUL      EV5    C19 H27 Cl1 N4 O1

RESIDUE   EV6     57
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C1   C8   C12
CONECT      N10    3 C8  HN10 HN1A
CONECT     CL11    1 C4
CONECT      C12    4 N9   C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C19 HN17
CONECT      O18    1 C16
CONECT      C19    4 N17  C20  C26  H19
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C28  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  C27  H24
CONECT      C25    4 C20  C24  H25 H25A
CONECT      C26    4 C19  C27  C28  H26
CONECT      C27    4 C24  C26  H27 H27A
CONECT      C28    4 C22  C26  H28 H28A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    EV6             57
HETNAM     EV6 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3
HETNAM   2 EV6 S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide
FORMUL      EV6    C22 H29 Cl1 N4 O1

RESIDUE   EV7     39
CONECT      C13    3 C12  C14  H1
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C19  C23  C25
CONECT      C02    3 C04  O01  O03
CONECT      C04    3 C02  C05  C14
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  C12
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  N09  H7
CONECT      C11    3 C07  N10  H8
CONECT      C12    3 C13  C06  H9
CONECT      C14    3 C13  C04  O15
CONECT      C16    3 C17  C25  O15
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H11
CONECT      C25    3 C24  C16  H12
CONECT      N09    3 C08  N10  H13
CONECT      N10    2 C11  N09
CONECT      O01    2 C02  H14
CONECT      O03    1 C02
CONECT      O15    2 C14  C16
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C18
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 N09
CONECT      H14    1 O01
END   
HET    EV7             39
HETNAM     EV7 2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic aci
HETNAM   2 EV7 d
FORMUL      EV7    C20 H14 N2 O3

RESIDUE   EV8     56
CONECT      CBF    4 OBE  H1   H2   H3
CONECT      OBE    2 CBF  CBC
CONECT      CBC    3 OBE  OBD  CAQ
CONECT      OBD    1 CBC
CONECT      CAQ    4 CBC  CAR  CAP  H4
CONECT      CAR    4 CAQ  CAS  H5   H6
CONECT      CAS    4 CAR  NAJ  H7   H8
CONECT      CAP    4 CAQ  CAO  H9   H10
CONECT      CAO    4 CAP  NAJ  H11  H12
CONECT      NAJ    3 CAS  CAO  CAH
CONECT      CAH    3 NAJ  OAI  CAA
CONECT      OAI    1 CAH
CONECT      CAA    3 CAH  CAF  CAB
CONECT      CAF    3 CAA  CAE  H13
CONECT      CAE    3 CAF  CAD  H14
CONECT      CAB    3 CAA  CAC  H15
CONECT      CAC    3 CAB  CAD  H16
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    4 CAD  NAK  H17  H18
CONECT      NAK    3 CAG  CAL  H19
CONECT      CAL    3 NAK  OAN  CAM
CONECT      OAN    1 CAL
CONECT      CAM    3 CAL  CAV  CAU
CONECT      CAV    3 CAM  CAW  H20
CONECT      CAW    3 CAV  SAZ  CAX
CONECT      SAZ    2 CAW  CBA
CONECT      CBA    3 SAZ  NBB  NAY
CONECT      NBB    3 CBA  H21  H22
CONECT      NAY    2 CBA  CAX
CONECT      CAX    3 CAW  NAY  CAT
CONECT      CAT    3 CAX  CAU  H23
CONECT      CAU    3 CAM  CAT  H24
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBF
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAS
CONECT      H8     1 CAS
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAF
CONECT      H14    1 CAE
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAG
CONECT      H18    1 CAG
CONECT      H19    1 NAK
CONECT      H20    1 CAV
CONECT      H21    1 NBB
CONECT      H22    1 NBB
CONECT      H23    1 CAT
CONECT      H24    1 CAU
END   
HET    EV8             56
HETNAM     EV8 methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonyla
HETNAM   2 EV8 mino]methyl]phenyl]carbonylpiperidine-4-carboxylate
FORMUL      EV8    C23 H24 N4 O4 S1

RESIDUE   EV9    145
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C20    4 C21  C19  O41  H7
CONECT      C21    4 C20  O22  H8   H9
CONECT      C28    4 C27  C29  O40  H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C02    4 C01  C03  H14  H15
CONECT      C03    4 C02  C04  H16  H17
CONECT      C04    4 C03  C05  H18  H19
CONECT      C05    4 C04  C06  H20  H21
CONECT      C06    4 C05  C07  H22  H23
CONECT      C07    4 C06  C08  H24  H25
CONECT      C08    4 C07  C09  H26  H27
CONECT      C09    4 C10  C08  H28  H29
CONECT      C11    4 C10  C12  H30  H31
CONECT      C12    4 C13  C11  H32  H33
CONECT      C14    4 C13  C15  H34  H35
CONECT      C16    3 C15  O17  O18
CONECT      C19    4 C20  O18  H36  H37
CONECT      C27    4 C28  O26  H38  H39
CONECT      C29    4 C28  O30  H40  H41
CONECT      C31    3 C33  O30  O32
CONECT      C33    4 C31  C34  N39  H42
CONECT      C34    4 C33  C35  H43  H44
CONECT      C35    4 C34  C36  H45  H46
CONECT      C36    4 C35  C37  H47  H48
CONECT      C37    4 C36  N38  H49  H50
CONECT      C42    3 C44  O41  O43
CONECT      C44    4 C42  C45  H51  H52
CONECT      C45    4 C44  C46  H53  H54
CONECT      C46    4 C45  C47  H55  H56
CONECT      C47    4 C46  C48  H57  H58
CONECT      C48    4 C47  C49  H59  H60
CONECT      C49    4 C48  C50  H61  H62
CONECT      C50    4 C49  C51  H63  H64
CONECT      C51    4 C50  C52  H65  H66
CONECT      C52    4 C51  C53  H67  H68
CONECT      C53    4 C52  C54  H69  H70
CONECT      C54    4 C53  C55  H71  H72
CONECT      C55    4 C54  C56  H73  H74
CONECT      C56    4 C55  C57  H75  H76
CONECT      C57    4 C56  C58  H77  H78
CONECT      C58    4 C57  H79  H80  H81
CONECT      N38    3 C37  H82  H83
CONECT      N39    3 C33  H85  H86
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      O22    2 C21  P23
CONECT      O24    1 P23
CONECT      O25    2 P23  H88
CONECT      O26    2 C27  P23
CONECT      O30    2 C29  C31
CONECT      O32    1 C31
CONECT      O40    2 C28  H89
CONECT      O41    2 C20  C42
CONECT      O43    1 C42
CONECT      P23    4 O22  O24  O25  O26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C28
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C02
CONECT      H15    1 C02
CONECT      H16    1 C03
CONECT      H17    1 C03
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C05
CONECT      H21    1 C05
CONECT      H22    1 C06
CONECT      H23    1 C06
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C09
CONECT      H29    1 C09
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C44
CONECT      H52    1 C44
CONECT      H53    1 C45
CONECT      H54    1 C45
CONECT      H55    1 C46
CONECT      H56    1 C46
CONECT      H57    1 C47
CONECT      H58    1 C47
CONECT      H59    1 C48
CONECT      H60    1 C48
CONECT      H61    1 C49
CONECT      H62    1 C49
CONECT      H63    1 C50
CONECT      H64    1 C50
CONECT      H65    1 C51
CONECT      H66    1 C51
CONECT      H67    1 C52
CONECT      H68    1 C52
CONECT      H69    1 C53
CONECT      H70    1 C53
CONECT      H71    1 C54
CONECT      H72    1 C54
CONECT      H73    1 C55
CONECT      H74    1 C55
CONECT      H75    1 C56
CONECT      H76    1 C56
CONECT      H77    1 C57
CONECT      H78    1 C57
CONECT      H79    1 C58
CONECT      H80    1 C58
CONECT      H81    1 C58
CONECT      H82    1 N38
CONECT      H83    1 N38
CONECT      H85    1 N39
CONECT      H86    1 N39
xxCONECT      H88    1 O25
CONECT      H89    1 O40
END   
HET    EV9            145
HETNAM     EV9 [(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl
HETNAM   2 EV9 ]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexa
HETNAM   3 EV9 decanoyloxy-propyl] hexadecanoate
FORMUL      EV9    C44 H87 N2 O11 P1

RESIDUE   EVA     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAE  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   OG   HB
CONECT      CG     4 CB   CD1  OD2  HG
CONECT      OG     2 CB   HOG
CONECT      CAE    3 N    OAK  CD1
CONECT      OAJ    2 CD1 HOAJ
CONECT      OAK    1 CAE
CONECT      CD1    4 CG   CAE  OAJ  HD1
CONECT      OD2    2 CG  HOD2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HOG    1 OG
CONECT     HOAJ    1 OAJ
CONECT      HD1    1 CD1
CONECT     HOD2    1 OD2
CONECT     HOXT    1 OXT
END   
HET    EVA             22
HETNAM     EVA (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carbox
HETNAM   2 EVA ylic acid
FORMUL      EVA    C6 H9 N1 O6

RESIDUE   EVB    144
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C8   O4
CONECT      C14    4 C12  C22  H2   H3
CONECT      C15    4 C4   C16  H4   H5
CONECT      C17    3 C18  C16  H6
CONECT      C18    3 C17  C19  S69
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C16  O6
CONECT      C22    3 C14  C23  C27
CONECT      C23    3 C22  C24  O3
CONECT      C1     3 C2   C6   H8
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O5
CONECT      C4     3 C15  C3   C5
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C1   C5   S68
CONECT      C7     4 C2   C8   H10  H11
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C11  C9   S67
CONECT      C16    3 C15  C17  C21
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  S66
CONECT      C27    3 C22  C26  H14
CONECT      C28    4 C24  C30  H15  H16
CONECT      C29    4 C20  C36  H17  H18
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C32  O2
CONECT      C32    3 C31  C33  C42
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C33  C35  S65
CONECT      C35    3 C30  C34  H20
CONECT      C36    3 C29  C37  C41
CONECT      C37    3 C36  C38  H21
CONECT      C38    3 C37  C39  S70
CONECT      C39    3 C38  C40  H22
CONECT      C40    3 C39  C41  C43
CONECT      C41    3 C36  C40  O7
CONECT      C42    4 C32  C44  H23  H24
CONECT      C43    4 C40  C50  H25  H26
CONECT      C44    3 C42  C45  C49
CONECT      C45    3 C44  C46  O1
CONECT      C46    3 C45  C47  C72
CONECT      C47    3 C46  C48  H27
CONECT      C48    3 C47  C49  S64
CONECT      C49    3 C44  C48  H28
CONECT      C50    3 C43  C51  C55
CONECT      C51    3 C50  C52  H29
CONECT      C52    3 C51  C53  S71
CONECT      C53    3 C52  C54  H30
CONECT      C54    3 C53  C55  C72
CONECT      C55    3 C50  C54  O8
CONECT      O1     2 C45  H31
CONECT      O2     2 C31  H32
CONECT      O3     2 C23  H33
CONECT      O4     2 C13  H34
CONECT      O5     2 C3   H35
CONECT      O6     2 C21  H36
CONECT      O7     2 C41  H37
CONECT      O8     2 C55  H38
CONECT      S64    4 C48  O9   O10  O11
CONECT      S65    4 C34  O12  O13  O14
CONECT      S66    4 C26  O15  O16  O17
CONECT      S67    4 C10  O18  O19  O20
CONECT      S68    4 C6   O21  O22  O23
CONECT      S69    4 C18  O24  O25  O26
CONECT      S70    4 C38  O27  O28  O29
CONECT      S71    4 C52  O30  O31  O32
CONECT      C72    4 C46  C54  H39  H40
CONECT      O9     1 S64
CONECT      O10    2 S64  H45
CONECT      O11    1 S64
CONECT      O12    1 S65
CONECT      O13    1 S65
CONECT      O14    2 S65  H41
CONECT      O15    1 S66
CONECT      O16    2 S66  H42
CONECT      O17    1 S66
CONECT      O18    1 S67
CONECT      O19    1 S67
CONECT      O20    2 S67  H43
CONECT      O21    2 S68  H44
CONECT      O22    1 S68
CONECT      O23    1 S68
CONECT      O24    1 S69
CONECT      O25    2 S69  H48
CONECT      O26    1 S69
CONECT      O27    1 S70
CONECT      O28    2 S70  H47
CONECT      O29    1 S70
CONECT      O30    1 S71
CONECT      O31    2 S71  H46
CONECT      O32    1 S71
CONECT      H1     1 C11
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C33
CONECT      H20    1 C35
CONECT      H21    1 C37
CONECT      H22    1 C39
CONECT      H23    1 C42
CONECT      H24    1 C42
CONECT      H25    1 C43
CONECT      H26    1 C43
CONECT      H27    1 C47
CONECT      H28    1 C49
CONECT      H29    1 C51
CONECT      H30    1 C53
CONECT      H31    1 O1
CONECT      H32    1 O2
CONECT      H33    1 O3
CONECT      H34    1 O4
CONECT      H35    1 O5
CONECT      H36    1 O6
CONECT      H37    1 O7
CONECT      H38    1 O8
CONECT      H39    1 C72
CONECT      H40    1 C72
CONECT      H41    1 O14
CONECT      H42    1 O16
CONECT      H43    1 O20
CONECT      H44    1 O21
CONECT      H45    1 O10
CONECT      H46    1 O31
CONECT      H47    1 O28
CONECT      H48    1 O25
END   
HET    EVB            144
HETNAM     EVB sulfonato-calix[8]arene
FORMUL      EVB    C56 H48 O32 S8

RESIDUE   EVC     81
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  C20  H2
CONECT      C12    3 C13  C11  H3
CONECT      C17    3 C18  C16  H4
CONECT      C13    3 C12  C8   H5
CONECT      C20    3 C19  C21  H6
CONECT      C9     3 C8   C10  H7
CONECT      C6     3 N2   N5   H8
CONECT      C11    3 C12  C10  N36
CONECT      C8     3 C13  C9   N7
CONECT      C16    3 C17  C21  N15
CONECT      C10    3 C9   C11  O14
CONECT      C21    3 C20  C16  S22
CONECT      C3     3 N2   N4   N7
CONECT      C1     3 N5   N4   N15
CONECT      C37    4 C38  N36  H9   H10
CONECT      C41    4 C40  N36  H11  H12
CONECT      C38    4 C37  N39  H13  H14
CONECT      C40    4 C41  N39  H15  H16
CONECT      C31    4 C32  N30  H17  H18
CONECT      C35    4 C34  N30  H19  H20
CONECT      C32    4 C31  O33  H21  H22
CONECT      C34    4 C35  O33  H23  H24
CONECT      C27    4 C26  H25  H26  H27
CONECT      C42    4 N39  H28  H29  H30
CONECT      C29    4 C28  N30  H31  H32
CONECT      C26    4 C27  N23  H33  H34
CONECT      C28    4 C29  O14  H35  H36
CONECT      N2     2 C6   C3
CONECT      N5     2 C6   C1
CONECT      N4     2 C3   C1
CONECT      N36    3 C11  C37  C41
CONECT      N39    3 C38  C40  C42
CONECT      N30    3 C31  C35  C29
CONECT      N7     3 C8   C3   H39
CONECT      N15    3 C16  C1   H40
CONECT      N23    3 C26  S22  H41
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      O33    2 C32  C34
CONECT      O14    2 C10  C28
CONECT      S22    4 C21  N23  O24  O25
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C12
CONECT      H4     1 C17
CONECT      H5     1 C13
CONECT      H6     1 C20
CONECT      H7     1 C9
CONECT      H8     1 C6
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C41
CONECT      H12    1 C41
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C40
CONECT      H16    1 C40
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C42
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H39    1 N7
CONECT      H40    1 N15
CONECT      H41    1 N23
END   
HET    EVC             81
HETNAM     EVC N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morphol
HETNAM   2 EVC in-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]be
HETNAM   3 EVC nzenesulfonamide
FORMUL      EVC    C28 H39 N9 O4 S1

RESIDUE   EVD     20
CONECT      N      3 S    HN   HNA
CONECT      O      2 C2   C8
CONECT      S      4 N    O1   C2   O2
CONECT      O1     1 S
CONECT      C2     3 O    S    C3
CONECT      O2     1 S
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O    C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    EVD             20
HETNAM     EVD 1-benzofuran-2-sulfonamide
FORMUL      EVD    C8 H7 N1 O3 S1

RESIDUE   EVE     20
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   C2   O2
CONECT      N1     3 C2   C9   HN1
CONECT      O1     1 S
CONECT      C2     3 S    N1   N2
CONECT      N2     2 C2   C8
CONECT      O2     1 S
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 N1   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    EVE             20
HETNAM     EVE 1H-benzimidazole-2-sulfonamide
FORMUL      EVE    C7 H7 N3 O2 S1

RESIDUE   EVF     19
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   C2   O2
CONECT      O1     1 S
CONECT      S1     2 C2   C8
CONECT      C2     3 S    S1   N3
CONECT      O2     1 S
CONECT      N3     2 C2   C9
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 N3   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    EVF             19
HETNAM     EVF 1,3-benzothiazole-2-sulfonamide
FORMUL      EVF    C7 H6 N2 O2 S2

RESIDUE   EVG     14
CONECT      O      2 C2   C5
CONECT      S      4 O1   C2   O2   NH
CONECT      O1     1 S
CONECT      C2     3 O    S    C3
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O    C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
END   
HET    EVG             14
HETNAM     EVG furan-2-sulfonamide
FORMUL      EVG    C4 H5 N1 O3 S1

RESIDUE   EVH     14
CONECT      S      4 O1   C2   O2   NH
CONECT      N1     3 C2   C5   HN1
CONECT      O1     1 S
CONECT      C2     3 S    N1   N3
CONECT      O2     1 S
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
CONECT      HN1    1 N1
END   
HET    EVH             14
HETNAM     EVH 1H-imidazole-2-sulfonamide
FORMUL      EVH    C3 H5 N3 O2 S1

RESIDUE   EVI     13
CONECT      S      4 O1   C2   O2   NH
CONECT      O1     1 S
CONECT      S1     2 C2   C5
CONECT      C2     3 S    S1   N3
CONECT      O2     1 S
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
END   
HET    EVI             13
HETNAM     EVI 1,3-thiazole-2-sulfonamide
FORMUL      EVI    C3 H4 N2 O2 S2

RESIDUE   EVJ     14
CONECT      S      4 O1   C2   O2   NH
CONECT      O1     1 S
CONECT      S1     2 C2   C5
CONECT      C2     3 S    S1   C3
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
END   
HET    EVJ             14
HETNAM     EVJ thiophene-2-sulfonamide
FORMUL      EVJ    C4 H5 N1 O2 S2

RESIDUE   EVK     51
CONECT      C1     4 C2   H33  H34  H32
CONECT      C2     4 C1   C3   N4   H35
CONECT      C3     4 C2   H36  H37  H38
CONECT      N4     3 C2   C5   H39
CONECT      C5     3 N4   C6   N29
CONECT      C6     3 C5   C7   H40
CONECT      C7     3 C6   C8   C26
CONECT      C8     3 C7   C12  C9
CONECT      C11    3 C12  C13  N10
CONECT      C12    3 C8   C11  H42
CONECT      C13    3 C11  O14  N15
CONECT      C16    4 C19  N15  C17  H31
CONECT      C19    3 C16  C25  C20
CONECT      C21    3 C22  C20  H48
CONECT      C22    3 C21  C23  H49
CONECT      C23    3 C22  C25  CL1
CONECT      C25    3 C19  C23  H50
CONECT      C26    3 C7   C28  CL2
CONECT      C28    3 C26  N29  H51
CONECT      C9     3 C8   N10  H41
CONECT      N10    3 C11  C9   H30
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H43
CONECT      C17    4 C16  O18  H45  H44
CONECT      O18    2 C17  H46
CONECT      C20    3 C19  C21  H47
CONECT      CL1    1 C23
CONECT      CL2    1 C26
CONECT      N29    2 C5   C28
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H32    1 C1
CONECT      H35    1 C2
CONECT      H36    1 C3
CONECT      H37    1 C3
CONECT      H38    1 C3
CONECT      H39    1 N4
CONECT      H40    1 C6
CONECT      H42    1 C12
CONECT      H31    1 C16
CONECT      H48    1 C21
CONECT      H49    1 C22
CONECT      H50    1 C25
CONECT      H51    1 C28
CONECT      H41    1 C9
CONECT      H30    1 N10
CONECT      H43    1 N15
CONECT      H45    1 C17
CONECT      H44    1 C17
CONECT      H46    1 O18
CONECT      H47    1 C20
END   
HET    EVK             51
HETNAM     EVK 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[
HETNAM   2 EVK (1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrr
HETNAM   3 EVK ole-2-carboxamide
FORMUL      EVK    C21 H22 Cl2 N4 O2

RESIDUE   EVL     80
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C24    3 C25  C23  H3
CONECT      C6     3 C1   C5   H4
CONECT      C25    3 C24  C20  H5
CONECT      C3     3 C2   C4   H6
CONECT      C21    3 C20  C22  H7
CONECT      C18    3 N14  N17  H8
CONECT      C23    3 C24  C22  N26
CONECT      C20    3 C25  C21  N19
CONECT      C5     3 C6   C4   N7
CONECT      C22    3 C21  C23  O39
CONECT      C4     3 C3   C5   S8
CONECT      C15    3 N14  N16  N19
CONECT      C13    3 N17  N16  N7
CONECT      C28    4 C27  C29  H9   H10
CONECT      C30    4 C31  C29  H11  H12
CONECT      C27    4 C28  N26  H13  H14
CONECT      C31    4 C30  N26  H15  H16
CONECT      C33    4 C34  N32  H17  H18
CONECT      C37    4 C36  N32  H19  H20
CONECT      C34    4 C33  N35  H21  H22
CONECT      C36    4 C37  N35  H23  H24
CONECT      C29    4 C28  C30  N32  H25
CONECT      C41    4 C10  H26  H27  H28
CONECT      C38    4 N35  H29  H30  H31
CONECT      C40    4 O39  H32  H33  H34
CONECT      C10    4 C41  N9   H35  H36
CONECT      N14    2 C18  C15
CONECT      N17    2 C18  C13
CONECT      N16    2 C15  C13
CONECT      N26    3 C23  C27  C31
CONECT      N32    3 C33  C37  C29
CONECT      N35    3 C34  C36  C38
CONECT      N19    3 C20  C15  H39
CONECT      N7     3 C5   C13  H40
CONECT      N9     3 C10  S8   H41
CONECT      O11    1 S8
CONECT      O12    1 S8
CONECT      O39    2 C22  C40
CONECT      S8     4 C4   N9   O11  O12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C24
CONECT      H4     1 C6
CONECT      H5     1 C25
CONECT      H6     1 C3
CONECT      H7     1 C21
CONECT      H8     1 C18
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C29
CONECT      H26    1 C41
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C38
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C10
CONECT      H36    1 C10
CONECT      H39    1 N19
CONECT      H40    1 N7
CONECT      H41    1 N9
END   
HET    EVL             80
HETNAM     EVL N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)
HETNAM   2 EVL piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]b
HETNAM   3 EVL enzenesulfonamide
FORMUL      EVL    C28 H39 N9 O3 S1

RESIDUE   EVM     36
CONECT      C      3 O    CA   OXT
CONECT      N      2 CA   C4A
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H1
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H2
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   OG   H4   H5
CONECT      OG     2 CB   H6
CONECT      O1P    2 P    H7
CONECT      C2A    4 C2   H8   H9   H10
CONECT      O2P    2 P    H11
CONECT      O3P    1 P
CONECT      C4A    3 N    C4   H12
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H13  H14
CONECT      OXT    2 C    H15
CONECT      H1     1 O3
CONECT      H2     1 C6
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 OG
xxCONECT      H7     1 O1P
CONECT      H8     1 C2A
CONECT      H9     1 C2A
CONECT      H10    1 C2A
xxCONECT      H11    1 O2P
CONECT      H12    1 C4A
CONECT      H13    1 C5A
CONECT      H14    1 C5A
CONECT      H15    1 OXT
END   
HET    EVM             36
HETNAM     EVM L-Serine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methy
HETNAM   2 EVM l]-4-pyridinyl]methylene]
FORMUL      EVM    C11 H14 N2 O8 P1 1-

RESIDUE   EVN    208
CONECT      CEG    4 CDI  H1   H2   H3
CONECT      CDI    3 CEG  CDH  CDD
CONECT      CDH    3 CDI  CDG  H4
CONECT      CDG    3 CDH  ODK  CDF
CONECT      ODK    2 CDG  H5
CONECT      CDF    3 CDG  CDE  H6
CONECT      CDE    3 CDF  ODJ  CDD
CONECT      ODJ    2 CDE  H7
CONECT      CDD    3 CDI  CDE  CDB
CONECT      CDB    3 CDD  ODC  ODA
CONECT      ODC    1 CDB
CONECT      ODA    2 CDB  CCU
CONECT      CCU    4 ODA  CCV  CCT  H8
CONECT      CCV    4 CCU  OCW  H9   H10
CONECT      OCW    2 CCV  CCQ
CONECT      CCT    4 CCU  OCZ  CCS  H11
CONECT      OCZ    2 CCT  CCY
CONECT      CCY    4 OCZ  OCX  H12  H13
CONECT      OCX    2 CCY  CCS
CONECT      CCS    4 CCT  OCX  CCQ  H14
CONECT      CCQ    4 OCW  CCS  OCR  OCP
CONECT      OCR    2 CCQ  CCL
CONECT      OCP    2 CCQ  CCK
CONECT      CCK    4 OCP  CCJ  CCL  H15
CONECT      CCJ    4 CCK  OCO  CCI  H16
CONECT      OCO    2 CCJ  H17
CONECT      CCL    4 OCR  CCK  CCM  H18
CONECT      CCM    4 CCL  OCN  H19  H20
CONECT      OCN    2 CCM  CCI
CONECT      CCI    4 CCJ  OCN  O1   H21
CONECT      O1     2 CCI  C1
CONECT      C1     4 O1   C2   O5   H22
CONECT      C2     4 C1   C3   O2   H23
CONECT      C3     4 C2   O3   C4   H24
CONECT      O3     2 C3   H25
CONECT      O2     2 C2   CEF
CONECT      CEF    4 O2   H26  H27  H28
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H29
CONECT      C6     4 C5   O6   H30  H31
CONECT      O6     2 C6   CED
CONECT      CED    4 O6   H32  H33  H34
CONECT      C4     4 C3   C5   O4   H35
CONECT      O4     2 C4   CBV
CONECT      CBV    4 O4   CBW  OBU  H36
CONECT      CBW    4 CBV  OBX  CBR  H37
CONECT      OBX    2 CBW  H38
CONECT      OBU    2 CBV  CBT
CONECT      CBT    4 OBU  CDZ  CBS  H39
CONECT      CDZ    4 CBT  H40  H41  H42
CONECT      CBS    4 CBT  OEA  CBR  H43
CONECT      OEA    2 CBS  CEB
CONECT      CEB    4 OEA  H44  H45  H46
CONECT      CBR    4 CBW  CBS  OBQ  H47
CONECT      OBQ    2 CBR  CBM
CONECT      CBM    4 OBQ  CBL  OBN  H48
CONECT      CBL    4 CBM  OBP  CBI  H49
CONECT      OBP    2 CBL  H50
CONECT      OBN    2 CBM  CBO
CONECT      CBO    4 OBN  CDX  CBJ  H51
CONECT      CDX    4 CBO  H52  H53  H54
CONECT      CBJ    4 CBO  OBK  CBI  H55
CONECT      OBK    2 CBJ  CBD
CONECT      CBI    4 CBL  CBJ  CDY  OBH
CONECT      CDY    4 CBI  H56  H57  H58
CONECT      OBH    2 CBI  CBD
CONECT      CBD    4 OBK  OBH  CBC  OBE
CONECT      CBC    4 CBD  CBB  H59  H60
CONECT      CBB    4 CBC  OBG  CBA  H61
CONECT      OBG    2 CBB  H62
CONECT      OBE    2 CBD  CBF
CONECT      CBF    4 OBE  CDW  CBA  H63
CONECT      CDW    4 CBF  H64  H65  H66
CONECT      CBA    4 CBB  CBF  OAS  H67
CONECT      OAS    2 CBA  CAP
CONECT      CAP    4 OAS  CAO  OAQ  H68
CONECT      CAO    4 CAP  CAN  H69  H70
CONECT      CAN    4 CAO  OAT  CAM  H71
CONECT      OAT    2 CAN  CAU
CONECT      CAU    4 OAT  CAZ  OAV  H72
CONECT      CAZ    4 CAU  CAY  H73  H74
CONECT      CAY    4 CAZ  CDV  NDQ  CAX
CONECT      CDV    4 CAY  H75  H76  H77
CONECT      NDQ    3 CAY  ODS  ODR
CONECT      ODS    1 NDQ
CONECT      ODR    1 NDQ
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  CDP  CAX  H78
CONECT      CDP    4 CAW  H79  H80  H81
CONECT      CAX    4 CAY  CAW  ODT  H82
CONECT      ODT    2 CAX  CDU
CONECT      CDU    4 ODT  H83  H84  H85
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CDO  CAM  H86
CONECT      CDO    4 CAR  H87  H88  H89
CONECT      CAM    4 CAN  CAR  OAL  H90
CONECT      OAL    2 CAM  CAJ
CONECT      CAJ    3 OAL  OAK  CAD
CONECT      OAK    1 CAJ
CONECT      CAD    3 CAJ  CAC  CAE
CONECT      CAC    3 CAD  CDN  CAB
CONECT      CDN    4 CAC  H91  H92  H93
CONECT      CAB    3 CAC CLAI  CAA
CONECT     CLAI    1 CAB
CONECT      CAA    3 CAB  OAH  CAF
CONECT      OAH    2 CAA  H94
CONECT      CAF    3 CAA CLAG  CAE
CONECT     CLAG    1 CAF
CONECT      CAE    3 CAD  CAF  ODL
CONECT      ODL    2 CAE  CDM
CONECT      CDM    4 ODL  H95  H96  H97
CONECT      H1     1 CEG
CONECT      H2     1 CEG
CONECT      H3     1 CEG
CONECT      H4     1 CDH
CONECT      H5     1 ODK
CONECT      H6     1 CDF
CONECT      H7     1 ODJ
CONECT      H8     1 CCU
CONECT      H9     1 CCV
CONECT      H10    1 CCV
CONECT      H11    1 CCT
CONECT      H12    1 CCY
CONECT      H13    1 CCY
CONECT      H14    1 CCS
CONECT      H15    1 CCK
CONECT      H16    1 CCJ
CONECT      H17    1 OCO
CONECT      H18    1 CCL
CONECT      H19    1 CCM
CONECT      H20    1 CCM
CONECT      H21    1 CCI
CONECT      H22    1 C1
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 O3
CONECT      H26    1 CEF
CONECT      H27    1 CEF
CONECT      H28    1 CEF
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 CED
CONECT      H33    1 CED
CONECT      H34    1 CED
CONECT      H35    1 C4
CONECT      H36    1 CBV
CONECT      H37    1 CBW
CONECT      H38    1 OBX
CONECT      H39    1 CBT
CONECT      H40    1 CDZ
CONECT      H41    1 CDZ
CONECT      H42    1 CDZ
CONECT      H43    1 CBS
CONECT      H44    1 CEB
CONECT      H45    1 CEB
CONECT      H46    1 CEB
CONECT      H47    1 CBR
CONECT      H48    1 CBM
CONECT      H49    1 CBL
CONECT      H50    1 OBP
CONECT      H51    1 CBO
CONECT      H52    1 CDX
CONECT      H53    1 CDX
CONECT      H54    1 CDX
CONECT      H55    1 CBJ
CONECT      H56    1 CDY
CONECT      H57    1 CDY
CONECT      H58    1 CDY
CONECT      H59    1 CBC
CONECT      H60    1 CBC
CONECT      H61    1 CBB
CONECT      H62    1 OBG
CONECT      H63    1 CBF
CONECT      H64    1 CDW
CONECT      H65    1 CDW
CONECT      H66    1 CDW
CONECT      H67    1 CBA
CONECT      H68    1 CAP
CONECT      H69    1 CAO
CONECT      H70    1 CAO
CONECT      H71    1 CAN
CONECT      H72    1 CAU
CONECT      H73    1 CAZ
CONECT      H74    1 CAZ
CONECT      H75    1 CDV
CONECT      H76    1 CDV
CONECT      H77    1 CDV
CONECT      H78    1 CAW
CONECT      H79    1 CDP
CONECT      H80    1 CDP
CONECT      H81    1 CDP
CONECT      H82    1 CAX
CONECT      H83    1 CDU
CONECT      H84    1 CDU
CONECT      H85    1 CDU
CONECT      H86    1 CAR
CONECT      H87    1 CDO
CONECT      H88    1 CDO
CONECT      H89    1 CDO
CONECT      H90    1 CAM
CONECT      H91    1 CDN
CONECT      H92    1 CDN
CONECT      H93    1 CDN
CONECT      H94    1 OAH
CONECT      H95    1 CDM
CONECT      H96    1 CDM
CONECT      H97    1 CDM
END   
HET    EVN            208
HETSYN     EVN Evernimicin
HETNAM     EVN (2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{
HETNAM   2 EVN [(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R
HETNAM   3 EVN ,6S,7R,7' R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoy
HETNAM   4 EVN l)oxy]-7-hydroxyoctahydro-4H-2,4'-spirobi[[1,3]dioxolo[
HETNAM   5 EVN 4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxym
HETNAM   6 EVN ethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy
HETNAM   7 EVN -6-methyltetrahydro-2H-pyran-4- yl]oxy}-4',7-dihydroxy-
HETNAM   8 EVN 4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]p
HETNAM   9 EVN yran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4S,5R, 6S)-5-methox
HETNAM  10 EVN y-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-m
HETNAM  11 EVN ethyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-
HETNAM  12 EVN methoxy-6-methylbenzoate (non-preferred name)
FORMUL      EVN    C70 H97 Cl2 N1 O38

RESIDUE   EVO     27
CONECT      O      1 C1
CONECT      C1     3 O    C8   N1
CONECT      C8     3 C1   C7   C9
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   N1
CONECT      N1     3 C1   C2   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C14  C11
CONECT      C14    3 C10  N2   H7
CONECT      N2     2 C14  C13
CONECT      C13    3 N2   C12  H8
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C9
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C11
END   
HET    EVO             27
HETNAM     EVO (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2
HETNAM   2 EVO -one
FORMUL      EVO    C14 H10 N2 O1

RESIDUE   EVP     74
CONECT      C1     4 O1   O2   H1   H1A
CONECT      O1     2 C1   C13
CONECT      C2     3 O2   C3   C13
CONECT      O2     2 C1   C2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C7   C8
CONECT      C4     3 C3   C5   C11
CONECT      O4     1 C7
CONECT      C5     4 C4   C6   C14  H5
CONECT      O5     2 C16  C20
CONECT      C6     4 C5   C7   C9   H6
CONECT      O6     2 C17  HO6
CONECT      C7     3 O3   O4   C6
CONECT      O7     2 C18  C21
CONECT      C8     4 O3   C9   H8   H8A
CONECT      O8     2 C10  C22
CONECT      C9     4 C6   C8   C10  H9
CONECT      O9     2 C22  C23
CONECT      C10    4 O8   C9   C11  H10
CONECT      O10    2 C24  C25
CONECT      C11    3 C4   C10  C12
CONECT      O11    2 C25  C26
CONECT      C12    3 C11  C13  H12
CONECT      O12    2 C27 HO12
CONECT      C13    3 O1   C2   C12
CONECT      O13    2 C28 HO13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 O5   C15  C17
CONECT      C17    3 O6   C16  C18
CONECT      C18    3 O7   C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 O5   H20 H20A H20B
CONECT      C21    4 O7   H21 H21A H21B
CONECT      C22    4 O8   O9   C28  H22
CONECT      C23    4 O9   C24  C26  H23
CONECT      C24    4 O10  C23  H24 H24A
CONECT      C25    4 O10  O11  C29  H25
CONECT      C26    4 O11  C23  C27  H26
CONECT      C27    4 O12  C26  C28  H27
CONECT      C28    4 O13  C22  C27  H28
CONECT      C29    4 C25  H29 H29A H29B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    EVP             74
HETSYN     EVP Etoposide; VP-16
HETNAM     EVP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo
HETNAM   2 EVP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1
HETNAM   3 EVP ,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyr
HETNAM   4 EVP anoside
FORMUL      EVP    C29 H32 O13

RESIDUE   EVQ     68
CONECT      C1     4 O2   H42  H41  H40
CONECT      C3     3 C8   O2   C4
CONECT      C5     3 C6   C4   H44
CONECT      C6     3 C5   C7   H45
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H46
CONECT      C10    4 C9   H49  H48  H47
CONECT      C12    3 C14  N11  O13
CONECT      C14    4 C12  N15  H51  H52
CONECT      C16    4 N15  C17  H53  H54
CONECT      C19    3 C18  C20  H56
CONECT      C21    3 C22  C20  H57
CONECT      C22    3 C21  C23  C17
CONECT      C23    3 C22  N15  O24
CONECT      C25    3 C37  C20  N26
CONECT      C27    3 N26  N28  N35
CONECT      C31    4 C30  O32  H62  H63
CONECT      C36    3 C37  N35  H68
CONECT      C37    3 C25  C36  CL1
CONECT      O2     2 C1   C3
CONECT      C4     3 C3   C5   H43
CONECT      C9     4 C7   C10  N11  H39
CONECT      N11    3 C12  C9   H50
CONECT      O13    1 C12
CONECT      N15    3 C14  C16  C23
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 C19  C17  H55
CONECT      C20    3 C19  C21  C25
CONECT      O24    1 C23
CONECT      N26    2 C25  C27
CONECT      N28    3 C27  C29  H58
CONECT      C29    4 N28  C30  C34  H59
CONECT      C30    4 C31  C29  H60  H61
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H65  H64
CONECT      C34    4 C29  C33  H66  H67
CONECT      N35    2 C27  C36
CONECT      CL1    1 C37
CONECT      H42    1 C1
CONECT      H41    1 C1
CONECT      H40    1 C1
CONECT      H44    1 C5
CONECT      H45    1 C6
CONECT      H46    1 C8
CONECT      H49    1 C10
CONECT      H48    1 C10
CONECT      H47    1 C10
CONECT      H51    1 C14
CONECT      H52    1 C14
CONECT      H53    1 C16
CONECT      H54    1 C16
CONECT      H56    1 C19
CONECT      H57    1 C21
CONECT      H62    1 C31
CONECT      H63    1 C31
CONECT      H68    1 C36
CONECT      H43    1 C4
CONECT      H39    1 C9
CONECT      H50    1 N11
CONECT      H55    1 C18
CONECT      H58    1 N28
CONECT      H59    1 C29
CONECT      H60    1 C30
CONECT      H61    1 C30
CONECT      H65    1 C33
CONECT      H64    1 C33
CONECT      H66    1 C34
CONECT      H67    1 C34
END   
HET    EVQ             68
HETNAM     EVQ 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-o
HETNAM   2 EVQ xidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-me
HETNAM   3 EVQ thoxyphenyl)ethyl]ethanamide
FORMUL      EVQ    C28 H30 Cl1 N5 O4

RESIDUE   EVR    105
CONECT      C39    3 C34  C38  H1
CONECT      C34    3 C39  C35  H2
CONECT      C17    3 C18  C16  H3
CONECT      C38    3 C39  C37  H4
CONECT      C18    3 C17  C13  H5
CONECT      C35    3 C34  C36  H6
CONECT      C3     3 C2   C4   H7
CONECT      C7     3 C2   C6   H8
CONECT      C14    3 C13  C15  H9
CONECT      C5     3 C4   C6   H10
CONECT      C50    3 C49  N46  H11
CONECT      C2     3 C3   C7   C1
CONECT      C49    3 C50  C45  C53
CONECT      C16    3 C17  C15  N19
CONECT      C13    3 C18  C14  N12
CONECT      C37    3 C38  C36  N51
CONECT      C4     3 C3   C5   O8
CONECT      C6     3 C7   C5   O9
CONECT      C15    3 C14  C16  O32
CONECT      C36    3 C35  C37  S40
CONECT      C45    3 C49  N48  N51
CONECT      C47    3 N46  N48  N12
CONECT      C21    4 C20  C22  H12  H13
CONECT      C23    4 C24  C22  H14  H15
CONECT      C20    4 C21  N19  H16  H17
CONECT      C24    4 C23  N19  H18  H19
CONECT      C26    4 C27  N25  H20  H21
CONECT      C30    4 C29  N25  H22  H23
CONECT      C27    4 C26  N28  H24  H25
CONECT      C29    4 C30  N28  H26  H27
CONECT      C22    4 C21  C23  N25  H28
CONECT      C52    4 C44  H29  H30  H31
CONECT      C31    4 N28  H32  H33  H34
CONECT      C11    4 O8   H35  H36  H37
CONECT      C10    4 O9   H38  H39  H40
CONECT      C33    4 O32  H41  H42  H43
CONECT      C1     4 C2   C53  H44  H45
CONECT      C53    4 C49  C1   H46  H47
CONECT      C44    4 C52  N41  H48  H49
CONECT      N46    2 C50  C47
CONECT      N48    2 C45  C47
CONECT      N19    3 C16  C20  C24
CONECT      N25    3 C26  C30  C22
CONECT      N28    3 C27  C29  C31
CONECT      N51    3 C37  C45  H52
CONECT      N12    3 C13  C47  H53
CONECT      N41    3 C44  S40  H54
CONECT      O42    1 S40
CONECT      O43    1 S40
CONECT      O8     2 C4   C11
CONECT      O9     2 C6   C10
CONECT      O32    2 C15  C33
CONECT      S40    4 C36  N41  O42  O43
CONECT      H1     1 C39
CONECT      H2     1 C34
CONECT      H3     1 C17
CONECT      H4     1 C38
CONECT      H5     1 C18
CONECT      H6     1 C35
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C14
CONECT      H10    1 C5
CONECT      H11    1 C50
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C30
CONECT      H23    1 C30
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C22
CONECT      H29    1 C52
CONECT      H30    1 C52
CONECT      H31    1 C52
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C10
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C1
CONECT      H45    1 C1
CONECT      H46    1 C53
CONECT      H47    1 C53
CONECT      H48    1 C44
CONECT      H49    1 C44
CONECT      H52    1 N51
CONECT      H53    1 N12
CONECT      H54    1 N41
END   
HET    EVR            105
HETNAM     EVR 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4
HETNAM   2 EVR -(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]py
HETNAM   3 EVR rimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
FORMUL      EVR    C39 H52 N8 O5 S1

RESIDUE   EVS     42
CONECT      CAA    4 CAE  HAA HAAA HAAB
CONECT      CAE    3 CAA  CAP  HAE
CONECT      CAP    3 CAE  CAK  CAV
CONECT      CAK    4 CAP  NAY  HAK HAKA
CONECT      NAY    3 CAK  CAX  CAW
CONECT      CAX    4 NAY  CAL  CAZ  HAX
CONECT      CAL    4 CAX  CAR  HAL HALA
CONECT      CAR    3 CAL  CAU  CAS
CONECT      CAU    3 CAR  CAJ  CAT
CONECT      CAJ    3 CAU  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAT    3 CAU  CAI  NAN
CONECT      NAN    3 CAT  CAS HNAN
CONECT      CAS    3 CAR  NAN  CAW
CONECT      CAW    4 NAY  CAS  CAM  HAW
CONECT      CAM    4 CAW  CAV  HAM HAMA
CONECT      CAV    4 CAP  CAM  CAZ  HAV
CONECT      CAZ    4 CAX  CAV  CAF  HAZ
CONECT      CAF    3 CAZ  OAC  HAF
CONECT      OAC    1 CAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAX    1 CAX
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAN    1 NAN
CONECT      HAW    1 CAW
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAV    1 CAV
CONECT      HAZ    1 CAZ
CONECT      HAF    1 CAF
END   
HET    EVS             42
HETNAM     EVS 16-epi-Vellosimine
FORMUL      EVS    C19 H20 N2 O1

RESIDUE   EVT     82
CONECT      C7     3 C9   O8   N6
CONECT      C9     4 C7   C10  H93  H92
CONECT      C10    4 C9   C11 H103 H102
CONECT      C11    4 C10  C23  N25  H11
CONECT      C12    4 C13  C26 H122 H123
CONECT      C13    4 C12  C14 H133 H132
CONECT      C14    4 C13  C15 H143 H142
CONECT      O8     1 C7
CONECT      C15    4 C14  C16 H153 H152
CONECT      N6     3 C7   C37  H6
CONECT      C16    4 C15  C17 H163 H162
CONECT      C17    4 C16  C18 H173 H172
CONECT      C18    4 C17  C19 H183 H182
CONECT      C19    4 C18  C20 H193 H192
CONECT      C20    4 C19  C21 H203 H202
CONECT      C21    4 C20  C22 H213 H212
CONECT      C22    4 C21  C29 H223 H222
CONECT      C23    3 C11  O24  O26
CONECT      O24    1 C23
CONECT      N25    3 C11  C26  H25
CONECT      C26    3 C12  N25  O27
CONECT      O26    2 C23  H1
CONECT      O27    1 C26
CONECT      C29    4 C22  C30 H293 H292
CONECT      C30    4 C29  C31 H303 H302
CONECT      C31    4 C30  C32 H313 H312
CONECT      C32    4 C31 H321 H323 H322
CONECT      C33    3 O34  C35  OXT
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H353 H352
CONECT      C36    4 C35  C37 H363 H362
CONECT      C37    4 N6   C36  C38  H37
CONECT      C38    3 C37  O39  O40
CONECT      O39    2 C38  H3
CONECT      O40    1 C38
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT      H6     1 N6
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H173    1 C17
CONECT     H172    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT      H25    1 N25
CONECT      H1     1 O26
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H3     1 O39
CONECT      OXT    2 C33  H2
CONECT      H2     1 OXT
END   
HET    EVT             82
HETNAM     EVT (2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-
HETNAM   2 EVT oxidanylidene-pentanoyl]amino]pentanedioic acid
FORMUL      EVT    C26 H46 N2 O8

RESIDUE   EVU     40
CONECT      N1     3 C5   C1   C2
CONECT      N3     3 C17  H1   H2
CONECT      C4     4 C5   N2   H4   H5
CONECT      C5     4 N1   C4   H6   H7
CONECT      C6     3 C7   C11  H8
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H9
CONECT      C10    3 C17  C9   C11
CONECT      C13    3 C12  C14  H10
CONECT      C15    3 C14  C16  H11
CONECT      C17    4 N3   C10  H12  H13
CONECT      C1     3 N1   C12  C16
CONECT      C2     4 N1   C3   H14  H15
CONECT      C3     3 C2   N2   O1
CONECT      N2     3 C4   C3   H16
CONECT      O1     1 C3
CONECT      C9     3 C8   C10  H17
CONECT      C11    3 C6   C10  H18
CONECT      C12    3 C7   C13  C1
CONECT      C14    3 C13  C15  H19
CONECT      C16    3 C15  C1   H20
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 N2
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C14
CONECT      H20    1 C16
END   
HET    EVU             40
HETNAM     EVU 4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
FORMUL      EVU    C17 H19 N3 O1

RESIDUE   EVV     85
CONECT      C17    4 C14  C19  C34  H1
CONECT      C21    4 C24  C19  H2   H3
CONECT      C24    4 C21  H4   H5   H6
CONECT      C01    4 C05  H7   H8   H9
CONECT      C05    4 C01  C08  H10  H11
CONECT      C08    4 C05  C11  H12  H13
CONECT      C11    4 C08  C14  H14  H15
CONECT      C14    4 C17  C11  H16  H17
CONECT      C19    4 C17  C21  N28  H18
CONECT      N28    3 C19  O29  C31
CONECT      O29    2 N28  H19
CONECT      C31    3 N28  O33  H20
CONECT      O33    1 C31
CONECT      C34    3 C17  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C38  H21
CONECT      C38    4 N36  N41  H22  H23
CONECT      N41    3 C38  C43  H24
CONECT      C43    3 N41  O44  C45
CONECT      O44    1 C43
CONECT      C45    3 C43  C46  O51
CONECT      C46    3 C45  C48  H25
CONECT      C48    3 C46  C50  H26
CONECT      C50    3 C48  O51  C52
CONECT      O51    2 C45  C50
CONECT      C52    3 C50  C53  C84
CONECT      C53    3 C52  C55  H27
CONECT      C55    3 C53  C57  H28
CONECT      C57    3 C55  C58  C75
CONECT      C58    3 C57  O59  N60
CONECT      O59    1 C58
CONECT      N60    3 C58  C62  H29
CONECT      C62    4 N60  C64  C71  H30
CONECT      C64    4 C62  C67  H31  H32
CONECT      C67    3 C64  O68  O70
CONECT      O68    1 C67
CONECT      O70    2 C67  H33
CONECT      C71    3 C62  O72  O74
CONECT      O72    1 C71
CONECT      O74    2 C71  H34
CONECT      C75    3 C57  O76  C84
CONECT      O76    2 C75  C77
CONECT      C77    4 O76  C80  H35  H36
CONECT      C80    4 C77  H37  H38  H39
CONECT      C84    3 C52  C75  H40
CONECT      H1     1 C17
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C01
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C19
CONECT      H19    1 O29
CONECT      H20    1 C31
CONECT      H21    1 N36
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 N41
CONECT      H25    1 C46
CONECT      H26    1 C48
CONECT      H27    1 C53
CONECT      H28    1 C55
CONECT      H29    1 N60
CONECT      H30    1 C62
CONECT      H31    1 C64
CONECT      H32    1 C64
CONECT      H33    1 O70
CONECT      H34    1 O74
CONECT      H35    1 C77
CONECT      H36    1 C77
CONECT      H37    1 C80
CONECT      H38    1 C80
CONECT      H39    1 C80
CONECT      H40    1 C84
END   
HET    EVV             85
HETNAM     EVV N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)ami
HETNAM   2 EVV no]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}b
HETNAM   3 EVV enzene-1-carbonyl)-L-aspartic acid
FORMUL      EVV    C30 H40 N4 O11

RESIDUE   EVW     43
CONECT      CAG    3 CAD  CAH  H1
CONECT      CAD    3 CAG  SAC  CAE
CONECT      SAC    2 CAD  CAA
CONECT      CAA    3 SAC  NAB  NAF
CONECT      NAB    3 CAA  H2   H3
CONECT      NAF    2 CAA  CAE
CONECT      CAE    3 CAD  NAF  CAJ
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAK    3 CAH  OAP  NAL
CONECT      OAP    1 CAK
CONECT      NAL    3 CAK  CAM  H6
CONECT      CAM    4 NAL  CAO  CAN  H7
CONECT      CAO    3 CAM  CAQ  CAT
CONECT      CAQ    3 CAO  CAR  H8
CONECT      CAR    3 CAQ  CAS  H9
CONECT      CAS    3 CAR  CAU  H10
CONECT      CAU    3 CAS  CAT  H11
CONECT      CAT    3 CAO  CAU  H12
CONECT      CAN    3 CAM  CAV  CAW
CONECT      CAV    3 CAN  CAZ  H13
CONECT      CAZ    3 CAV  CAY  H14
CONECT      CAY    3 CAZ  CAX  H15
CONECT      CAX    3 CAY  CAW  H16
CONECT      CAW    3 CAN  CAX  H17
CONECT      H1     1 CAG
CONECT      H2     1 NAB
CONECT      H3     1 NAB
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 NAL
CONECT      H7     1 CAM
CONECT      H8     1 CAQ
CONECT      H9     1 CAR
CONECT      H10    1 CAS
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 CAV
CONECT      H14    1 CAZ
CONECT      H15    1 CAY
CONECT      H16    1 CAX
CONECT      H17    1 CAW
END   
HET    EVW             43
HETNAM     EVW 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carb
HETNAM   2 EVW oxamide
FORMUL      EVW    C21 H17 N3 O1 S1

RESIDUE   EVY     61
CONECT      C19    4 C18  H1   H2   H3
CONECT      C18    4 C19  C17  H4   H5
CONECT      C17    4 C18  C16  H6   H7
CONECT      C16    4 C17  C15  H8   H9
CONECT      C15    4 C16  C14  H10  H11
CONECT      C14    4 C15  C13  H12  H13
CONECT      C13    4 C14  C11  H14  H15
CONECT      C11    4 C13  C10  H16  H17
CONECT      C10    4 C11  C22  C08  H18
CONECT      C22    4 C10  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      C26    4 C25  C27  H27  H28
CONECT      C27    4 C26  H29  H30  H31
CONECT      C08    3 C10  O09  N07
CONECT      O09    1 C08
CONECT      N07    3 C08  C01  H32
CONECT      C01    4 N07  C05  C02  H33
CONECT      C05    4 C01  C04  H34  H35
CONECT      C04    4 C05  OAP  H36  H37
CONECT      OAP    2 C04  C02
CONECT      C02    3 C01  OAP  O06
CONECT      O06    1 C02
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 N07
CONECT      H33    1 C01
CONECT      H34    1 C05
CONECT      H35    1 C05
CONECT      H36    1 C04
CONECT      H37    1 C04
END   
HET    EVY             61
HETNAM     EVY (2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
FORMUL      EVY    C20 H37 N1 O3

RESIDUE   EVZ     53
CONECT      OAD    1 CAC
CONECT      CAC    3 OAD  OAB  CAE
CONECT      CAO    3 CAN  CAR  H1
CONECT      CAK    3 CAM  NAJ  OAL
CONECT      CAN    3 CAO  CAM  H2
CONECT      CAU    3 CAT  CAV  H3
CONECT      CBA    3 CBB  CAV  NAZ
CONECT      CAT    3 CAU  CBC  SBD
CONECT      CBC    3 CAT  CBB  H4
CONECT      CAR    3 CAO  CAS  CAQ
CONECT      CAS    4 CAR  SBD  H5   H6
CONECT      CAQ    3 CAR  CAP  H7
CONECT      CAM    3 CAK  CAN  CAP
CONECT      CAP    3 CAQ  CAM  H8
CONECT      CBB    3 CBA  CBC  H9
CONECT      CAA    4 OAB  H10  H11  H12
CONECT      OAB    2 CAC  CAA
CONECT      CAE    4 CAC  CAH  CAF  H13
CONECT      CAH    4 CAE  CAI  H14  H15
CONECT      CAI    4 CAH  NAJ  H16  H17
CONECT      CAF    4 CAE  CAG  H18  H19
CONECT      CAG    4 CAF  NAJ  H20  H21
CONECT      NAJ    3 CAK  CAI  CAG
CONECT      OAL    1 CAK
CONECT      SBD    2 CAT  CAS
CONECT      CAV    3 CAU  CBA  SAW
CONECT      SAW    2 CAV  CAX
CONECT      CAX    3 SAW  NAY  NAZ
CONECT      NAY    3 CAX  H22  H23
CONECT      NAZ    2 CBA  CAX
CONECT      H1     1 CAO
CONECT      H2     1 CAN
CONECT      H3     1 CAU
CONECT      H4     1 CBC
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAQ
CONECT      H8     1 CAP
CONECT      H9     1 CBB
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAE
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAF
CONECT      H19    1 CAF
CONECT      H20    1 CAG
CONECT      H21    1 CAG
CONECT      H22    1 NAY
CONECT      H23    1 NAY
END   
HET    EVZ             53
HETNAM     EVZ methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylme
HETNAM   2 EVZ thyl]phenyl]carbonylpiperidine-4-carboxylate
FORMUL      EVZ    C22 H23 N3 O3 S2

RESIDUE   EW0     56
CONECT      C10    3 C9   C11  CL1
CONECT      C13    3 C14  C16  N2
CONECT      C15    4 N2   H1   H2   H3
CONECT      C17    3 C22  C18  S1
CONECT      C20    3 C21  C19  O4
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  H5
CONECT      C24    4 O5   H6   H7   H8
CONECT      C1     3 C2   C6   H9
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H10
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C1   C5   O5
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C10  C8   H14
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C7   C11  C14
CONECT      C14    3 C13  C12  H15
CONECT      C16    3 C13  N3   O1
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C23    4 O4   H18  H19  H20
CONECT      N1     3 C2   C7   H21
CONECT      N2     3 C13  C15  C11
CONECT      N3     3 C16  S1   H22
CONECT      O1     1 C16
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 C20  C23
CONECT      O5     2 C24  C6
CONECT      S1     4 C17  N3   O2   O3
CONECT      CL1    1 C10
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N1
CONECT      H22    1 N3
END   
HET    EW0             56
HETNAM     EW0 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphen
HETNAM   2 EW0 yl)sulfonyl-1-methyl-indole-2-carboxamide
FORMUL      EW0    C24 H22 Cl1 N3 O5 S1

RESIDUE   EW1     73
CONECT      C4     3 C3   N    C27
CONECT      C5     3 N1   N    H1
CONECT      C6     4 N1   C7   C8   H2
CONECT      N1     3 C5   C6   C3
CONECT      C7     4 C6   N2   H3   H4
CONECT      C8     4 C6   N2   H5   H6
CONECT      N2     3 C7   C8   C9
CONECT      C9     3 N2   C10  O
CONECT      C10    3 C9   C11  C26
CONECT      C11    3 C10  N3   H7
CONECT      C12    4 N3   C13  H8   H9
CONECT      N3     3 C11  C12  C25
CONECT      C13    4 C12  C14  C17  H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C14  N4   H13  H14
CONECT      N4     3 C15  C16  C18
CONECT      O      1 C9
CONECT      C3     3 C4   N1   C2
CONECT      C2     3 C3   C1   H16
CONECT      N      2 C4   C5
CONECT      C27    3 C4   N5   N6
CONECT      N5     3 C27  H17  H18
CONECT      N6     2 C27  C1
CONECT      C1     3 C2   N6   C
CONECT      C      4 C1   H19  H20  H21
CONECT      C26    3 C10  C25  H22
CONECT      C25    3 N3   C26  H23
CONECT      C17    4 C13  C16  H24  H25
CONECT      C16    4 N4   C17  H26  H27
CONECT      C18    4 N4   C24  C19  H28
CONECT      C24    3 C18  C23  H29
CONECT      C23    3 C24  C22  H30
CONECT      C22    4 C23  C21  H31  H32
CONECT      C21    4 C22  C20  H33  H34
CONECT      C20    4 C21  C19  H35  H36
CONECT      C19    4 C18  C20  H37  H38
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H16    1 C2
CONECT      H17    1 N5
CONECT      H18    1 N5
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C26
CONECT      H23    1 C25
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C18
CONECT      H29    1 C24
CONECT      H30    1 C23
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C19
CONECT      H38    1 C19
END   
HET    EW1             73
HETSYN     EW1 MTF1497
HETNAM     EW1 [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azet
HETNAM   2 EW1 idin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-
HETNAM   3 EW1 yl}methyl )-1H-pyrrol-3-yl]methanone
FORMUL      EW1    C28 H37 N7 O1

RESIDUE   EW2     43
CONECT      C10    4 C09  N11 H102 H101
CONECT      C13    3 C12  N14 H131
CONECT      C15    3 N11  N14 H151
CONECT      C17    3 C21  C16  C18
CONECT      C21    3 C17  C22  C24
CONECT      C22    3 C21  C23  N19
CONECT      C24    3 C21  C25 H241
CONECT      C26    3 C23  C25 H261
CONECT      C02    3 C03  C07  N01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06 H071
CONECT      C08    3 C09  N01 H081
CONECT      C09    3 C10  C08  C16
CONECT      C12    3 C13  N11 H121
CONECT      C16    3 C17  C09  N27
CONECT      C18    3 C17  N19  CL2
CONECT      C23    3 C22  C26 H231
CONECT      C25    3 C24  C26 H251
CONECT      N01    3 C02  C08  N27
CONECT      N11    3 C10  C15  C12
CONECT      N14    2 C13  C15
CONECT      N19    3 C22  C18 H191
CONECT      N27    2 C16  N01
CONECT      CL2    1 C18
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H121    1 C12
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H191    1 N19
END   
HET    EW2             43
HETNAM     EW2 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol
HETNAM   2 EW2 -3-yl]-1~{H}-indole
FORMUL      EW2    C21 H16 Cl1 N5

RESIDUE   EW3     35
CONECT      F2     1 C2'
CONECT      C2'    4 F2   C3'  C1'  H1
CONECT      C3'    4 C2'  O3'  C4'  H2
CONECT      O3'    2 C3'  H3
CONECT      C1'    4 C2'  O4'  N1   H4
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H5
CONECT      C5'    4 C4'  O5'  H6   H7
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  O1
CONECT      OP2    2 P    H8
CONECT      OP1    1 P
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H9
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 N1   C5   H12  H13
CONECT      O1     2 P    H14
CONECT      H1     1 C2'
CONECT      H2     1 C3'
CONECT      H3     1 O3'
CONECT      H4     1 C1'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
xxCONECT      H8     1 OP2
CONECT      H9     1 N3
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
xxCONECT      H14    1 O1
END   
HET    EW3             35
HETNAM     EW3 [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,
HETNAM   2 EW3 3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]met
HETNAM   3 EW3 hyl dihydrogen phosphate
FORMUL      EW3    C9 H14 F1 N2 O8 P1

RESIDUE   EW4     76
CONECT      C4     3 C5   C3   C20
CONECT      C5     3 C4   N1   H1
CONECT      C6     4 N1   C7   H2   H3
CONECT      N1     3 C5   C6   C19
CONECT      C7     4 C6   C8   C18  H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      N2     3 C9   C10  C17
CONECT      C9     4 C8   N2   H8   H9
CONECT      C10    4 N2   C11  C16  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      N3     3 C1   C24  C22
CONECT      C13    4 C12  C14  H13  H14
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      N4     2 C23  C22
CONECT      O      1 C3
CONECT      C3     3 C4   O    N
CONECT      N      3 C3   C2   C21
CONECT      C2     4 N    C1   H19  H20
CONECT      C21    4 N    C1   H21  H22
CONECT      C1     4 N3   C2   C21  C
CONECT      C24    3 N3   C25  C23
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  C27  N5
CONECT      C27    4 C26  H24  H25  H26
CONECT      N5     2 C26  C28
CONECT      C28    3 N5   N6   C23
CONECT      N6     3 C28  H27  H28
CONECT      C23    3 N4   C24  C28
CONECT      C22    3 N3   N4   H29
CONECT      C      4 C1   H30  H31  H32
CONECT      C20    3 C4   C19  H33
CONECT      C19    3 N1   C20  H34
CONECT      C18    4 C7   C17  H35  H36
CONECT      C17    4 N2   C18  H37  H38
CONECT      C16    4 C10  C15  H39  H40
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 N6
CONECT      H28    1 N6
CONECT      H29    1 C22
CONECT      H30    1 C
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C20
CONECT      H34    1 C19
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C17
CONECT      H38    1 C17
CONECT      H39    1 C16
CONECT      H40    1 C16
END   
HET    EW4             76
HETSYN     EW4 MTF9975
HETNAM     EW4 [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-m
HETNAM   2 EW4 ethylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]pip
HETNAM   3 EW4 eridin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
FORMUL      EW4    C29 H39 N7 O1

RESIDUE   EW5     44
CONECT      C10    3 C05  C09 H101
CONECT      C15    3 C14  C16 H151
CONECT      C17    3 C16  C18 H171
CONECT      C21    3 C22  C11  N20
CONECT      C22    3 C21  C23  C27
CONECT      C24    3 C23  N25 H241
CONECT      C26    3 C27  N25 H261
CONECT      C02    3 C11  N03  O01
CONECT      C04    4 C05  N03 H041 H042
CONECT      C05    3 C10  C04  C06
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  N08 H071
CONECT      C09    3 C10  N08 H091
CONECT      C11    3 C21  C02  C12
CONECT      C12    3 C11  N13 H121
CONECT      C14    3 C15  C19  N13
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C23    3 C22  C24 H231
CONECT      C27    3 C22  C26 H271
CONECT      N03    3 C02  C04 H031
CONECT      N08    2 C07  C09
CONECT      N13    3 C12  C14  N20
CONECT      N20    2 C21  N13
CONECT      N25    2 C24  C26
CONECT      O01    1 C02
CONECT     H101    1 C10
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H031    1 N03
END   
HET    EW5             44
HETNAM     EW5 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazo
HETNAM   2 EW5 le-4-carboxamide
FORMUL      EW5    C21 H17 N5 O1

RESIDUE   EW6     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   C4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      C4     4 CA   H7   H8   H9
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      HG     1 OG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    EW6             17
HETSYN     EW6 (2S)-2-azanyl-2-methyl-3-oxidanyl-propanoic acid
HETNAM     EW6 alpha-methyl-L-serine
FORMUL      EW6    C4 H9 N1 O3

RESIDUE   EW8     59
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C10    4 C9   C11  H11  H12
CONECT      C13    4 C12  C14  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H19
CONECT      C2     4 C1   C3   H20  H21
CONECT      C3     4 C4   C2   H22  H23
CONECT      C9     4 C8   C10  H24  H25
CONECT      C11    4 C10  C12  H26  H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C14    4 C13  C15  H30  H31
CONECT      C16    4 C15  C17  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  H36  H37  H38
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 O2
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C19
END   
HET    EW8             59
HETNAM     EW8 nonadecanoic acid
FORMUL      EW8    C19 H38 O2

RESIDUE   EW9     88
CONECT      C10    4 C09  C11  H1   H2
CONECT      C16    4 C12  C15  O17  H3
CONECT      C20    4 C21  C34  N19  H4
CONECT      C21    3 C20  N22  O33
CONECT      C23    4 C24  C26  N22  H5
CONECT      C24    4 C23  O25  SG   H6
CONECT      O25    2 C24  H7
CONECT      C26    4 C23  C27  H8   H9
CONECT      C02    3 N08  O01  O03
CONECT      C04    4 C05  C06  C07  O03
CONECT      C05    4 C04  H10  H11  H12
CONECT      C06    4 C04  H13  H14  H15
CONECT      C07    4 C04  H16  H17  H18
CONECT      C09    4 C10  N08  H19  H20
CONECT      C11    4 C10  C12  C13  C15
CONECT      C12    4 C16  C11  H21  H22
CONECT      C13    4 C11  C14  H23  H24
CONECT      C14    4 C13  N08  H25  H26
CONECT      C15    4 C16  C11  H27  H28
CONECT      C18    3 N19  O17  O38
CONECT      C27    4 C26  C28  C31  H29
CONECT      C28    3 C27  N29  O32
CONECT      C30    4 C31  N29  H30  H31
CONECT      C31    4 C27  C30  H32  H33
CONECT      C34    4 C20  C35  H34  H35
CONECT      C35    4 C34  C36  C37  H36
CONECT      C36    4 C35  H37  H38  H39
CONECT      C37    4 C35  H40  H41  H42
CONECT      N08    3 C02  C09  C14
CONECT      N19    3 C20  C18  H43
CONECT      N22    3 C21  C23  H44
CONECT      N29    3 C28  C30  H45
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      O17    2 C16  C18
CONECT      O32    1 C28
CONECT      O33    1 C21
CONECT      O38    1 C18
CONECT      SG     4 C24  O2   O3   O1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C16
CONECT      H4     1 C20
CONECT      H5     1 C23
CONECT      H6     1 C24
CONECT      H7     1 O25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C05
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C34
CONECT      H36    1 C35
CONECT      H37    1 C36
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C37
CONECT      H43    1 N19
CONECT      H44    1 N22
CONECT      H45    1 N29
CONECT      O2     2 SG   H46
CONECT      O3     1 SG
CONECT      O1     1 SG
CONECT      H46    1 O2
END   
HET    EW9             88
HETNAM     EW9 (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5
HETNAM   2 EW9 ]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[
HETNAM   3 EW9 (3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      EW9    C27 H46 N4 O10 S1

RESIDUE   EWA     34
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B    C16  H3
CONECT      B      3 C3   O2   O1
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C16    4 C3  H161 H162 H163
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   O15  C13
CONECT      O15    2 C14  C15
CONECT      C15    4 O15 H151 H152 H153
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    EWA             34
HETNAM     EWA [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BOR
HETNAM   2 EWA ONIC ACID
FORMUL      EWA    C11 H16 B1 N1 O5

RESIDUE   EWB     41
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C16  B    H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      B      4 C3   O1   O2   OXO
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   C11  C9
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C7   C13  H14
CONECT      C9     4 C8   C17 H91C H92C
CONECT      C17    3 C9   C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      OXO    2 B    HX
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      HX     1 OXO
END   
HET    EWB             41
HETNAM     EWB [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydr
HETNAM   2 EWB oxy)borate(1-)
FORMUL      EWB    C16 H19 B1 N1 O4 1-

RESIDUE   EWC     39
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  C2'  O3'  H5
CONECT      C2'    4 C3'  C1'  H6   H7
CONECT      C1'    4 C2'  O4'  N9   H8
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   O23  N7
CONECT      O23    1 C8
CONECT      N7     3 C8   C5   H9
CONECT      C5     3 N7   C4   O24
CONECT      C4     4 N9   C5   C6   N3
CONECT      C6     3 C4   O6   N1
CONECT      O6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H11  H12
CONECT      N3     3 C4   C2   H10
CONECT      O24    1 C5
CONECT      O3'    2 C3'  H13
CONECT      O1     2 P    H14
xxCONECT      H1     1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
CONECT      H9     1 N7
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 O3'
xxCONECT      H14    1 O1
CONECT      H10    1 N3
END   
HET    EWC             39
HETNAM     EWC [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxi
HETNAM   2 EWC danylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-o
HETNAM   3 EWC xidanyl-oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      EWC    C10 H14 N5 O9 P1

RESIDUE   EWD     33
CONECT      C14    3 C15  C19  C20
CONECT      C15    3 C14  C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  O28
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C14  C18  H3
CONECT      C20    3 C14  C21  C24
CONECT      C21    3 C20  N22  H4
CONECT      N22    3 C21  N23  H5
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H6
CONECT      C25    3 C18  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H7
CONECT      O28    2 C17  C29
CONECT      C29    3 O28  C30  C34
CONECT      C30    3 C29  C31  H8
CONECT      C31    3 C30  C32  H9
CONECT      C32    3 C31  C33  H10
CONECT      C33    3 C32  C34  H11
CONECT      C34    3 C29  C33  H12
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C19
CONECT      H4     1 C21
CONECT      H5     1 N22
CONECT      H6     1 C24
CONECT      H7     1 O27
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C33
CONECT      H12    1 C34
END   
HET    EWD             33
HETNAM     EWD 2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
FORMUL      EWD    C16 H12 N2 O3

RESIDUE   EWE     54
CONECT      C1     3 C10  N2   H1
CONECT      C10    3 C1   C12  C9
CONECT      C11    3 C12  C16  N2
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C2     3 C2A  C3   N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N4A  H4A
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 C5   N1   H6
CONECT      C7     3 C8   N3   O4
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     4 C10  C8   H9   H91
CONECT      N1     2 C2   C6
CONECT      N11    4 C8  HN11 HN13 HN12
CONECT      N2     3 C1   C11  HN2
CONECT      N3     3 C7   N4A  HN3
CONECT      N4A    2 C4A  N3
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O3     2 C3   HO3
CONECT      O3P    2 P    H3
CONECT      O4     1 C7
CONECT      O4P    2 C5A  P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H91    1 C9
CONECT     HN11    1 N11
CONECT     HN13    1 N11
CONECT     HN12    1 N11
CONECT      HN2    1 N2
CONECT      HN3    1 N3
xxCONECT      H2     1 O2P
CONECT      HO3    1 O3
xxCONECT      H3     1 O3P
END   
HET    EWE             54
HETNAM     EWE [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3
HETNAM   2 EWE -oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyliden
HETNAM   3 EWE e]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
FORMUL      EWE    C19 H23 N5 O6 P1 1+

RESIDUE   EWF     23
CONECT      C1     4 C2   C    H1   H2
CONECT      C3     3 N1   C4   C2
CONECT      C5     3 C4   C6   H3
CONECT      C7     3 C6   C2   H4
CONECT      O1     1 S
CONECT      S      4 O1   O    N    N1
CONECT      O      1 S
CONECT      N      3 S    H5   H6
CONECT      N1     3 C3   S    C
CONECT      C4     3 C3   C5   H7
CONECT      C6     3 C5   C7   H8
CONECT      C2     3 C1   C3   C7
CONECT      C      4 C1   N1   H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    EWF             23
HETSYN     EWF indoline-1-sulfonamide
HETNAM     EWF 2,3-dihydroindole-1-sulfonamide
FORMUL      EWF    C8 H10 N2 O2 S

RESIDUE   EWG     22
CONECT      C2     3 C3   C6   C13
CONECT      C3     3 C2   N4   H1
CONECT      C6     3 C2   N5   H2
CONECT      N4     3 C3   N5   H3
CONECT      N5     2 C6   N4
CONECT      C13    3 C2   C14  C18
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C13  C17  H7
CONECT      C19    3 C15  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H8
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 N4
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 O21
END   
HET    EWG             22
HETNAM     EWG 3-(1H-pyrazol-4-yl)benzoic acid
FORMUL      EWG    C10 H8 N2 O2

RESIDUE   EWH     59
CONECT      N1     3 C2   C3   C22
CONECT      C2     4 N1   C1   H1   H2
CONECT      N3     2 C8   C7
CONECT      C4     3 C5   C3   H3
CONECT      N4     3 C8   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N2   C20
CONECT      CL     1 C18
CONECT      C18    3 CL   C8   C19
CONECT      C8     3 N3   N4   C18
CONECT      C9     3 N4   C14  C10
CONECT      C14    3 C9   N5   C13
CONECT      N5     3 C14  C15  H6
CONECT      C15    3 N5   O    C16
CONECT      O      1 C15
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  H8   H9
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C11    3 C12  C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C19    3 C18  N6   H14
CONECT      N6     2 C19  C7
CONECT      C7     3 N3   N6   N2
CONECT      N2     3 C6   C7   H15
CONECT      C20    3 C6   C21  H16
CONECT      C21    3 C20  C3   H17
CONECT      C3     3 N1   C4   C21
CONECT      C1     4 C2   N    H18  H19
CONECT      C22    4 N1   C23  H20  H21
CONECT      C23    4 C22  N    H22  H23
CONECT      N      3 C1   C23  C
CONECT      C      4 N    H25  H26  H27
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 N5
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C19
CONECT      H15    1 N2
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
END   
HET    EWH             59
HETSYN     EWH SM1-71
HETNAM     EWH ~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phe
HETNAM   2 EWH nyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
FORMUL      EWH    C24 H26 Cl1 N7 O1

RESIDUE   EWJ     39
CONECT      C2     3 C3   C32  H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C31  H4
CONECT      C14    3 C15  C19  C20
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  O28
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C14  C18  H7
CONECT      C20    3 C14  C21  C24
CONECT      C21    3 C20  N22  H8
CONECT      N22    3 C21  N23  H9
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  F1
CONECT      C25    3 C18  O26  O27
CONECT      O26    2 C25  H10
CONECT      O27    1 C25
CONECT      O28    2 C17  C29
CONECT      C29    3 O28  C30  C34
CONECT      C30    3 C29  C31  H11
CONECT      C31    3 C5   C30  C32
CONECT      C32    3 C2   C31  C33
CONECT      C33    3 C32  C34  H12
CONECT      C34    3 C29  C33  H13
CONECT      F1     1 C24
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 N22
CONECT      H10    1 O26
CONECT      H11    1 C30
CONECT      H12    1 C33
CONECT      H13    1 C34
END   
HET    EWJ             39
HETNAM     EWJ 5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]be
HETNAM   2 EWJ nzoic acid
FORMUL      EWJ    C20 H13 F1 N2 O3

RESIDUE   EWK     47
CONECT      CAK    3 CAL  CAJ  H1
CONECT      CAL    3 CAK  SAM  CAQ
CONECT      SAM    2 CAL  CAN
CONECT      CAN    3 SAM  NAO  NAP
CONECT      NAO    3 CAN  H2   H3
CONECT      NAP    2 CAN  CAQ
CONECT      CAQ    3 CAL  NAP  CAR
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAJ  H5
CONECT      CAJ    3 CAK  CAS  SAT
CONECT      SAT    2 CAJ  CAI
CONECT      CAI    4 SAT  CAH  H6   H7
CONECT      CAH    3 CAI  CAG  CAE
CONECT      CAG    3 CAH  CAF  H8
CONECT      CAF    3 CAG  CAC  H9
CONECT      CAE    3 CAH  CAD  H10
CONECT      CAD    3 CAE  CAC  H11
CONECT      CAC    3 CAF  CAD  CAA
CONECT      CAA    3 CAC  OAB  NAU
CONECT      OAB    1 CAA
CONECT      NAU    3 CAA  CAV  H12
CONECT      CAV    4 NAU  CAW  H13  H14
CONECT      CAW    3 CAV  CAX  CBB
CONECT      CAX    3 CAW  CAY  H15
CONECT      CAY    3 CAX  CAZ  H16
CONECT      CAZ    3 CAY  CBA  H17
CONECT      CBA    3 CAZ  CBB  H18
CONECT      CBB    3 CAW  CBA  H19
CONECT      H1     1 CAK
CONECT      H2     1 NAO
CONECT      H3     1 NAO
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAE
CONECT      H11    1 CAD
CONECT      H12    1 NAU
CONECT      H13    1 CAV
CONECT      H14    1 CAV
CONECT      H15    1 CAX
CONECT      H16    1 CAY
CONECT      H17    1 CAZ
CONECT      H18    1 CBA
CONECT      H19    1 CBB
END   
HET    EWK             47
HETNAM     EWK 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}
HETNAM   2 EWK -(phenylmethyl)benzamide
FORMUL      EWK    C22 H19 N3 O1 S2

RESIDUE   EWL     42
CONECT      O      1 C4
CONECT      C4     3 O    N3   N2
CONECT      N3     3 C4   C9   C1
CONECT      C9     4 N3   C10  H1   H2
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C15  H5
CONECT      C15    3 C13  C14  H6
CONECT      C14    3 C10  C15  H7
CONECT      C1     3 N3   N    C
CONECT      N      2 C1   C3
CONECT      C3     3 N    N1   O1
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   N4   C
CONECT      N4     3 C2   H8   H9
CONECT      C      3 C1   C2   N2
CONECT      N2     3 C4   C    H10
CONECT      O1     2 C3   C5
CONECT      C5     4 O1   C6   H11  H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   H17  H18  H19
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H10    1 N2
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C8
END   
HET    EWL             42
HETNAM     EWL 6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one
FORMUL      EWL    C16 H19 N5 O2

RESIDUE   EWM     49
CONECT      O9     1 C8
CONECT      C8     3 O9   N7   C10
CONECT      N7     3 C8   C1   H1
CONECT      C1     4 N7   C5   C2   H2
CONECT      C5     4 C1   C4   H3   H4
CONECT      C4     4 C5   OAP  H5   H6
CONECT      OAP    2 C4   C2
CONECT      C2     3 C1   OAP  O6
CONECT      O6     1 C2
CONECT      C10    4 C8   C11  H7   H8
CONECT      C11    4 C10  C13  H9   H10
CONECT      C13    4 C11  C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    4 C20  H27  H28  H29
CONECT      H1     1 N7
CONECT      H2     1 C1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C21
END   
HET    EWM             49
HETNAM     EWM N-[(3S)-2-oxooxolan-3-yl]dodecanamide
FORMUL      EWM    C16 H29 N1 O3

RESIDUE   EWN     49
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  F28
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C8   C12  N14
CONECT      C15    3 N14  O16  C17
CONECT      C19    3 C20  C18  H11
CONECT      C20    3 C19  C21  O27
CONECT      C21    3 C20  C22  N23
CONECT      C22    3 C21  C17  H12
CONECT      N23    3 C21  C24  H13
CONECT      C24    3 N23  O25  C26
CONECT      C4     4 C2   C5   H14  H15
CONECT      C5     4 C4   C6   N14  H16
CONECT      C6     4 C5   O7   H17  H18
CONECT      O7     2 C8   C6
CONECT      N14    3 C13  C15  C5
CONECT      O16    1 C15
CONECT      C17    3 C15  C22  C18
CONECT      C18    3 C19  C17  H19
CONECT      O25    1 C24
CONECT      C26    4 C24  O27  H20  H21
CONECT      O27    2 C20  C26
CONECT      F28    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 N23
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C18
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    EWN             49
HETNAM     EWN 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-
HETNAM   2 EWN 1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-on
HETNAM   3 EWN e
FORMUL      EWN    C21 H21 F1 N2 O4

RESIDUE   EWO     28
CONECT      C10    4 C11  N09 H102 H101
CONECT      C02    3 C03  C07  F01
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C02  C06 H071
CONECT      C08    4 C05  C16  N09 H081
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    3 C11  C16  N13
CONECT      C14    3 N13  N15 H141
CONECT      C16    3 C08  C12  N15
CONECT      F01    1 C02
CONECT      N09    3 C10  C08  H1
CONECT      N13    3 C12  C14 H131
CONECT      N15    2 C14  C16
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT      H1     1 N09
CONECT     H131    1 N13
END   
HET    EWO             28
HETNAM     EWO (4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4
HETNAM   2 EWO ,5-c]pyridine
FORMUL      EWO    C12 H12 F1 N3

RESIDUE   EWQ     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O16
CONECT      C7     3 C2   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O12
CONECT      N10    3 C3   C9   C11
CONECT      C11    4 N10  H11 H11A H11B
CONECT      O12    1 C9
CONECT      C13    4 C7   H13 H13A H13B
CONECT      O14    2 C4   C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O16    2 C6   C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    EWQ             32
HETNAM     EWQ 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
FORMUL      EWQ    C13 H15 N1 O3

RESIDUE   EWR     60
CONECT      C07    4 C10  N06 H071 H072
CONECT      C08    3 C11  C13  N06
CONECT      C09    3 C12  C14  N06
CONECT      C10    4 C07  O02 H101 H102
CONECT      C11    3 C08  C12 H111
CONECT      C12    3 C09  C11 H121
CONECT      C13    3 C08  C19  C20
CONECT      C14    4 C09 H142 H141 H143
CONECT      C15    4 C16  C17 H151 H152
CONECT      C16    3 C15  C21  C22
CONECT      C17    4 C15  C28  O03 H171
CONECT      C18    3 C23  C24  O02
CONECT      C19    3 C13  C25 H191
CONECT      C20    3 C13  C26 H201
CONECT      C21    3 C16  C23 H211
CONECT      C22    3 C16  C24 H221
CONECT      C23    3 C18  C21 H231
CONECT      C24    3 C18  C22 H241
CONECT      C25    3 C19  C27 H251
CONECT      C26    3 C20  C27 H261
CONECT      C27    3 C25  C26  S01
CONECT      C28    3 C17  O04  O05
CONECT      C29    4 C30  O03 H292 H291
CONECT      C30    4 C29 H303 H302 H301
CONECT      C31    4 S01 H313 H312 H311
CONECT      N06    3 C07  C08  C09
CONECT      O02    2 C10  C18
CONECT      O03    2 C17  C29
CONECT      O04    1 C28
CONECT      O05    2 C28  H1
CONECT      S01    2 C27  C31
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H1     1 O05
END   
HET    EWR             60
HETNAM     EWR (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphen
HETNAM   2 EWR yl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
FORMUL      EWR    C25 H29 N1 O4 S1

RESIDUE   EWS     49
CONECT      CAC    4 CAD  CAE  NAA  HAC
CONECT      CAD    4 CAC  CAH  HAD  HAE
CONECT      CAE    4 CAC  CAF  HAF  HAG
CONECT      CAF    4 CAE  NAG  HAI  HAH
CONECT      CAH    4 CAD  CAI  NAG  HAJ
CONECT      CAI    4 CAH  CAJ  HAL  HAK
CONECT      CAJ    3 CAI  CAK  CAL
CONECT      CAK    3 CAJ  CAO  HAM
CONECT      CAL    3 CAJ  CAM  HAN
CONECT      CAM    3 CAL  CAN  HAO
CONECT      CAN    3 CAM  CAO  CLA
CONECT      CAO    3 CAK  CAN  HAP
CONECT      CAQ    3 CAR  CAV  HAQ
CONECT      CAR    3 CAQ  CAS  BRA
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  NAW
CONECT      CAV    3 CAQ  CAU  CBA
CONECT      CAX    3 NAW  CBA  HAX
CONECT      CAZ    3 NAA  OAB  CBA
CONECT      NAA    3 CAC  CAZ  HAA
CONECT      NAG    4 CAF  CAH  HAZ  HAY
CONECT      NAW    3 CAU  CAX  HAW
CONECT      OAB    1 CAZ
CONECT      CBA    3 CAV  CAX  CAZ
CONECT      CLA    1 CAN
CONECT      BRA    1 CAR
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAD
CONECT      HAF    1 CAE
CONECT      HAG    1 CAE
CONECT      HAI    1 CAF
CONECT      HAH    1 CAF
CONECT      HAJ    1 CAH
CONECT      HAL    1 CAI
CONECT      HAK    1 CAI
CONECT      HAM    1 CAK
CONECT      HAN    1 CAL
CONECT      HAO    1 CAM
CONECT      HAP    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAX    1 CAX
CONECT      HAA    1 NAA
CONECT      HAZ    1 NAG
CONECT      HAY    1 NAG
CONECT      HAW    1 NAW
END   
HET    EWS             49
HETNAM     EWS (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-c
HETNAM   2 EWS hlorophenyl)methyl]piperidin-1-ium
FORMUL      EWS    C21 H22 Br1 Cl1 N3 O1 1+

RESIDUE   EWT     33
CONECT      CAG    3 CAD  CAH  H1
CONECT      CAD    3 CAG  SAC  CAE
CONECT      SAC    2 CAD  CAB
CONECT      CAB    3 SAC  NAA  NAF
CONECT      NAA    3 CAB  H2   H3
CONECT      NAF    2 CAB  CAE
CONECT      CAE    3 CAD  NAF  CAJ
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAH    3 CAG  CAI  CAR
CONECT      CAR    3 CAH  OAU  NAS
CONECT      OAU    1 CAR
CONECT      NAS    3 CAR  CAT  H6
CONECT      CAT    4 NAS  CAK  H7   H8
CONECT      CAK    3 CAT  CAP  CAL
CONECT      CAP    3 CAK  CAO  H9
CONECT      CAO    3 CAP  CL1  CAN
CONECT      CL1    1 CAO
CONECT      CAN    3 CAO  CL2  CAM
CONECT      CL2    1 CAN
CONECT      CAM    3 CAN  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      H1     1 CAG
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 NAS
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAP
CONECT      H10    1 CAM
CONECT      H11    1 CAL
END   
HET    EWT             33
HETNAM     EWT 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothi
HETNAM   2 EWT azole-6-carboxamide
FORMUL      EWT    C15 H11 Cl2 N3 O1 S1

RESIDUE   EWU     40
CONECT      O      1 C4
CONECT      C4     3 O    N3   N2
CONECT      N3     3 C4   C8   C1
CONECT      C8     4 N3   C9   H1   H2
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C14  H5
CONECT      C14    3 C12  C13  H6
CONECT      C13    3 C9   C14  H7
CONECT      C1     3 N3   N    C
CONECT      N      2 C1   C3
CONECT      C3     3 N    N1   O1
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   N4   C
CONECT      N4     3 C2   H8   H9
CONECT      C      3 C1   C2   N2
CONECT      N2     3 C4   C    H10
CONECT      O1     2 C3   C5
CONECT      C5     4 O1   C6   H11  H12
CONECT      C6     4 C5   O2   H13  H14
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   H15  H16  H17
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H10    1 N2
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
END   
HET    EWU             40
HETNAM     EWU 6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-
HETNAM   2 EWU 8-one
FORMUL      EWU    C15 H17 N5 O3

RESIDUE   EWV     43
CONECT      C13    3 C18  C14  H13
CONECT      C15    3 C16  C14  C1
CONECT      C16    3 C15  C5   C4
CONECT      C12    3 C11  C18  H12
CONECT      C10    3 C9   O4   C11
CONECT      C5     4 C16  C6   H71  H72
CONECT      C6     4 C5   N7   H61  H62
CONECT      C3     3 O2   C4   C2
CONECT      O2     2 C3   CB
CONECT      CB     4 O2   HB3  HB2  HB1
CONECT      C4     3 C16  C3   H4
CONECT      N7     3 C6   C8   C14
CONECT      C8     3 N7   C17  H8
CONECT      C17    3 C8   C9   C18
CONECT      C9     3 C10  C17  O3
CONECT      O3     2 C9   CC
CONECT      CC     4 O3   O4   HC2  HC1
CONECT      O4     2 C10  CC
CONECT      C11    3 C12  C10  H11
CONECT      C18    3 C13  C12  C17
CONECT      C14    3 C13  C15  N7
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C3   C1   O1
CONECT      O1     2 C2   CA
CONECT      CA     4 O1   HA2  HA1  HA3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H71    1 C5
CONECT      H72    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      HC2    1 CC
CONECT      HC1    1 CC
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HA3    1 CA
END   
HET    EWV             43
HETSYN     EWV 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoqu
HETSYN   2 EWV inolino[2,1-b]isoquinolin-13-ium
HETNAM     EWV Epiberberine
FORMUL      EWV    C20 H18 N1 O4 1+

RESIDUE   EWW     35
CONECT      CL     1 C3
CONECT      C3     3 CL   C4   C2
CONECT      C4     3 C3   S6   C5
CONECT      S6     4 C4   O8   N11  O7
CONECT      O8     1 S6
CONECT      N11    3 S6   H1   H2
CONECT      O7     1 S6
CONECT      C5     3 C4   C1   H3
CONECT      C2     3 C3   C22  H4
CONECT      C22    3 C2   C1   C9
CONECT      C1     3 C5   C22  H5
CONECT      C9     3 C22  O12  C10
CONECT      O12    1 C9
CONECT      C10    4 C9   S13  H6   H7
CONECT      S13    2 C10  C14
CONECT      C14    3 S13  N17  N15
CONECT      N17    3 C14  C18  H13
CONECT      C18    3 N17  O21  C19
CONECT      O21    1 C18
CONECT      C19    3 C18  C16  H8
CONECT      C16    3 C19  N15  C20
CONECT      N15    2 C14  C16
CONECT      C20    4 C16  H10  H11  H12
CONECT      H1     1 N11
CONECT      H2     1 N11
CONECT      H3     1 C5
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 N17
END   
HET    EWW             35
HETNAM     EWW 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)
HETNAM   2 EWW sulfanyl]acetyl}benzenesulfonamide
FORMUL      EWW    C13 H12 Cl1 N3 O4 S2

RESIDUE   EWX     39
CONECT      O      1 C4
CONECT      C4     3 O    N2   N3
CONECT      N2     3 C4   C    H1
CONECT      C      3 N2   C1   C2
CONECT      N3     3 C4   C8   C1
CONECT      C8     4 N3   C9   H2   H3
CONECT      C9     3 C8   C13  C10
CONECT      C13    3 C9   N5   H4
CONECT      N5     2 C13  C12
CONECT      C12    3 N5   C11  H5
CONECT      C11    3 C12  C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C1     3 C    N3   N
CONECT      N      2 C1   C3
CONECT      C3     3 N    N1   O1
CONECT      N1     2 C3   C2
CONECT      C2     3 C    N1   N4
CONECT      N4     3 C2   H8   H9
CONECT      O1     2 C3   C5
CONECT      C5     4 O1   C6   H10  H11
CONECT      C6     4 C5   O2   H12  H13
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   H14  H15  H16
CONECT      H1     1 N2
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
END   
HET    EWX             39
HETNAM     EWX 6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7H-
HETNAM   2 EWX purin-8-one
FORMUL      EWX    C14 H16 N6 O3

RESIDUE   EWY     35
CONECT      O20    1 C18
CONECT      C18    3 O20  C22  N19
CONECT      C22    3 C18  C17  H1
CONECT      C17    3 C22  C21  N16
CONECT      C21    4 C17  H3   H4   H5
CONECT      N16    2 C17  C15
CONECT      N19    3 C18  C15  H2
CONECT      C15    3 N16  N19  S14
CONECT      S14    2 C15  C13
CONECT      C13    4 S14  C11  H6   H7
CONECT      C11    3 C13  O12  C2
CONECT      O12    1 C11
CONECT      C2     3 C11  C3   C1
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   S7   C5
CONECT      S7     4 C4   O9   N10  O8
CONECT      O9     1 S7
CONECT      N10    3 S7   H9   H10
CONECT      O8     1 S7
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C5   C1   H12
CONECT      C1     3 C2   C6   H13
CONECT      H1     1 C22
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C3
CONECT      H9     1 N10
CONECT      H10    1 N10
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C1
CONECT      H2     1 N19
END   
HET    EWY             35
HETNAM     EWY 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]
HETNAM   2 EWY acetyl}benzenesulfonamide
FORMUL      EWY    C13 H13 N3 O4 S2

RESIDUE   EWZ     44
CONECT      O7     1 C2
CONECT      C2     3 O7   C3   N1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C8   N5
CONECT      C8     4 C4   C15  C14  C9
CONECT      C15    4 C8   H2   H3   H4
CONECT      C14    4 C8   H5   H6   H7
CONECT      C9     4 C8   H8   H9   H10
CONECT      N5     2 C4   C6
CONECT      N1     3 C2   C6   H11
CONECT      C6     3 N5   N1   S10
CONECT      S10    2 C6   C11
CONECT      C11    4 S10  C12  H12  H13
CONECT      C12    3 C11  O13  C16
CONECT      O13    1 C12
CONECT      C16    3 C12  C21  C17
CONECT      C21    3 C16  C20  H14
CONECT      C20    3 C21  C19  H15
CONECT      C19    3 C20  CL   C18
CONECT      CL     1 C19
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C19  C17  S22
CONECT      S22    4 C18  O23  O25  N26
CONECT      O23    1 S22
CONECT      O25    1 S22
CONECT      N26    3 S22  H17  H18
CONECT      H1     1 C3
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N1
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C21
CONECT      H15    1 C20
CONECT      H16    1 C17
CONECT      H17    1 N26
CONECT      H18    1 N26
END   
HET    EWZ             44
HETNAM     EWZ 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfa
HETNAM   2 EWZ nyl]acetyl}-2-chlorobenzenesulfonamide
FORMUL      EWZ    C16 H18 Cl1 N3 O4 S2

RESIDUE   EX0     65
CONECT      N      2 C1   C3
CONECT      C      3 C1   C2   N2
CONECT      O      2 C3   C5
CONECT      C1     3 N    C    N3
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C13  C19
CONECT      C12    3 C13  C8   H2
CONECT      C13    3 C11  C12  H3
CONECT      C14    3 C15  C16  C4
CONECT      C15    3 C14  C17  H4
CONECT      C16    3 C14  N5   H5
CONECT      C17    3 C15  C18  F
CONECT      C18    3 C17  N5   H6
CONECT      C19    4 C11  N6   H7   H8
CONECT      C2     3 C    N1   N4
CONECT      C20    4 C22  N6   H9   H10
CONECT      C21    4 C23  C25  N6   H11
CONECT      C22    4 C20  C25  N7   H12
CONECT      C23    4 C21  N7   H13  H14
CONECT      C24    4 N7   H15  H16  H17
CONECT      C25    4 C21  C22  H18  H19
CONECT      C3     3 N    O    N1
CONECT      C4     3 C14  N2   N3
CONECT      C5     4 O    C6   H20  H21
CONECT      C6     4 C5   H22  H23  H24
CONECT      C7     4 C8   N3   H25  H26
CONECT      C8     3 C12  C7   C9
CONECT      C9     3 C10  C8   H27
CONECT      F      1 C17
CONECT      N1     2 C2   C3
CONECT      N2     2 C    C4
CONECT      N3     3 C1   C4   C7
CONECT      N4     3 C2   H28  H29
CONECT      N5     2 C16  C18
CONECT      N6     3 C19  C20  C21
CONECT      N7     3 C22  C23  C24
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C9
CONECT      H28    1 N4
CONECT      H29    1 N4
END   
HET    EX0             65
HETNAM     EX0 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-
HETNAM   2 EX0 methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl
HETNAM   3 EX0 ]methyl]purin-6-amine
FORMUL      EX0    C26 H29 F1 N8 O1

RESIDUE   EX1     86
CONECT      C      4 C1   C4   N7   H
CONECT      C1     4 C    C2   H3   H4
CONECT      C2     4 C1   N6   H5   H6
CONECT      C14    3 C15  C13  N5
CONECT      N1     3 C19  C27  C28
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C15  C11  H16
CONECT      C17    3 N3   N4   N5
CONECT      C18    3 C19  N4   H24
CONECT      C19    3 N1   C18  C20
CONECT      C20    3 C19  N2   N3
CONECT      C21    3 C22  N2   C26
CONECT      C22    3 C21  C23  H25
CONECT      N2     3 C20  C21  C29
CONECT      O2     2 C13  C5
CONECT      C3     4 C4   N6   H7   H8
CONECT      C13    3 C14  O2   C12
CONECT      C4     4 C    C3   H9   H10
CONECT      C5     4 O2   H51  H52  H53
CONECT      C6     3 C11  N6   O3
CONECT      O1     1 C27
CONECT      C11    3 C16  C6   C12
CONECT      C12    3 C13  C11  H20
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 N1   O1   C26
CONECT      C28    4 N1   H31  H30  H29
CONECT      C29    4 N2   C31  C32  H32
CONECT      C30    4 C33  N7  H301 H302
CONECT      C31    4 C29 H312 H313 H311
CONECT      C32    4 C29 H321 H322 H323
CONECT      C33    4 C30  N8  H331  H33
CONECT      C35    4 C36  N8   H35 H351
CONECT      C36    4 C35  N7  H361  H36
CONECT      C37    4 N8   H37 H372 H371
CONECT      N3     2 C17  C20
CONECT      N4     2 C17  C18
CONECT      N5     3 C14  C17  H23
CONECT      N6     3 C2   C3   C6
CONECT      N7     3 C    C30  C36
CONECT      N8     3 C33  C35  C37
CONECT      O3     1 C6
CONECT      H      1 C
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H21    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C22
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H20    1 C12
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H31    1 C28
CONECT      H30    1 C28
CONECT      H29    1 C28
CONECT      H32    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H23    1 N5
END   
HET    EX1             86
HETNAM     EX1 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1
HETNAM   2 EX1 -carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-
HETNAM   3 EX1 dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FORMUL      EX1    C33 H42 N8 O3

RESIDUE   EX3     66
CONECT      N      2 C1   C3
CONECT      C      3 C1   C2   N2
CONECT      O      2 C3   C5
CONECT      C1     3 N    C    N3
CONECT      C10    3 C11  C9   H1
CONECT      C11    3 C10  C13  C19
CONECT      C12    3 C13  C8   H2
CONECT      C13    3 C11  C12  H3
CONECT      C14    3 C15  C16  C4
CONECT      C15    3 C14  C17  H4
CONECT      C16    3 C14  N4   H5
CONECT      C17    3 C15  C18  F
CONECT      C18    3 C17  N4   H6
CONECT      C19    4 C11  N5   H7   H8
CONECT      C2     3 C    C26  N1
CONECT      C20    4 C22  N5   H9   H10
CONECT      C21    4 C23  C25  N5   H11
CONECT      C22    4 C20  C25  N6   H12
CONECT      C23    4 C21  N6   H13  H14
CONECT      C24    4 N6   H15  H16  H17
CONECT      C25    4 C21  C22  H18  H19
CONECT      C26    4 C2   H20  H21  H22
CONECT      C3     3 N    O    N1
CONECT      C4     3 C14  N2   N3
CONECT      C5     4 O    C6   H23  H24
CONECT      C6     4 C5   H25  H26  H27
CONECT      C7     4 C8   N3   H28  H29
CONECT      C8     3 C12  C7   C9
CONECT      C9     3 C10  C8   H30
CONECT      F      1 C17
CONECT      N1     2 C2   C3
CONECT      N2     2 C    C4
CONECT      N3     3 C1   C4   C7
CONECT      N4     2 C16  C18
CONECT      N5     3 C19  C20  C21
CONECT      N6     3 C22  C23  C24
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C5
CONECT      H24    1 C5
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C9
END   
HET    EX3             66
HETNAM     EX3 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(
HETNAM   2 EX3 1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]meth
HETNAM   3 EX3 yl]phenyl]methyl]purine
FORMUL      EX3    C27 H30 F1 N7 O1

RESIDUE   EX4     74
CONECT      C7     3 C6   N2   H1
CONECT      C6     3 C7   N1   C14
CONECT      C1     4 N    C    H2   H3
CONECT      N1     2 C6   C5
CONECT      C5     3 N1   C4   N2
CONECT      C4     4 C5   C3   C    H4
CONECT      C3     4 C4   C2   H5   H6
CONECT      C2     4 C3   N    H7   H8
CONECT      O      1 C28
CONECT      C28    3 O    N6   C27
CONECT      N6     3 C28  C23  H9
CONECT      C23    3 N6   N5   C24
CONECT      N5     2 C23  C22
CONECT      C22    3 N5   N4   H10
CONECT      N4     2 C22  C21
CONECT      C27    4 C28  C25  H11  H12
CONECT      C25    4 C27  C26  C24  H13
CONECT      C26    4 C25  H14  H15  H16
CONECT      C24    3 C23  C25  C21
CONECT      C21    3 N4   C24  N
CONECT      N      3 C1   C2   C21
CONECT      C      4 C1   C4   H17  H18
CONECT      N2     3 C7   C5   C8
CONECT      C8     4 N2   C9   H19  H20
CONECT      C9     4 C8   N3   H21  H22
CONECT      N3     3 C9   C13  C10
CONECT      C13    4 N3   C12  H24  H25
CONECT      C12    4 C13  C11  H26  H27
CONECT      C11    4 C12  C10  H28  H29
CONECT      C10    4 N3   C11  H30  H31
CONECT      C14    3 C6   C19  C15
CONECT      C19    3 C14  C18  H32
CONECT      C18    3 C19  C17  H33
CONECT      C17    3 C18  F    C16
CONECT      F      1 C17
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C14  C16  H34
CONECT      C20    4 C16  F1   F2   F3
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      H1     1 C7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 N6
CONECT      H10    1 C22
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C19
CONECT      H33    1 C18
CONECT      H34    1 C15
END   
HET    EX4             74
HETNAM     EX4 (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-
HETNAM   2 EX4 (pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl
HETNAM   3 EX4 )-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
FORMUL      EX4    C29 H33 F4 N7 O1

RESIDUE   EX5     60
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CAC  OAS
CONECT      CAC    3 CAB  CAD  OAR
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAH    3 CAI  CAJ  NAG
CONECT      CAI    4 CAF  CAH  CAM  CAZ
CONECT      CAJ    3 CAH  CAK  CBC
CONECT      CAK    4 CAJ  CAL  H4   H5
CONECT      CAL    4 CAK  CAM  CAN  CBA
CONECT      CAM    4 CAI  CAL  NAQ  H6
CONECT      CAN    4 CAL  CAO  OAX  H7
CONECT      CAO    4 CAN  CAP  OAX  H8
CONECT      CAP    4 CAO  NAQ  H9   H10
CONECT      CAT    4 OAR  H11  H12  H13
CONECT      CAU    3 CAV  OAS  OAW
CONECT      CAV    4 CAU  H14  H15  H16
CONECT      CAY    4 CAZ  NAQ  H17  H18
CONECT      CAZ    4 CAI  CAY  H19  H20
CONECT      CBA    4 CAL  CBB  H21  H22
CONECT      CBB    4 CBA  H23  H24  H25
CONECT      CBC    3 CAJ  OBD  OBE
CONECT      CBF    4 OBE  H26  H27  H28
CONECT      NAG    3 CAE  CAH  H3
CONECT      NAQ    3 CAM  CAP  CAY
CONECT      OAR    2 CAC  CAT
CONECT      OAS    2 CAB  CAU
CONECT      OAW    1 CAU
CONECT      OAX    2 CAN  CAO
CONECT      OBD    1 CBC
CONECT      OBE    2 CBC  CBF
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAY
CONECT      H18    1 CAY
CONECT      H19    1 CAZ
CONECT      H20    1 CAZ
CONECT      H21    1 CBA
CONECT      H22    1 CBA
CONECT      H23    1 CBB
CONECT      H24    1 CBB
CONECT      H25    1 CBB
CONECT      H26    1 CBF
CONECT      H27    1 CBF
CONECT      H28    1 CBF
CONECT      H3     1 NAG
END   
HET    EX5             60
HETNAM     EX5 Jerantinine B
FORMUL      EX5    C24 H28 N2 O6

RESIDUE   EX7     32
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C12  C10  H4
CONECT      C12    3 C11  C13  CL
CONECT      C13    3 C12  C8   H5
CONECT      C14    3 N1   C4   C
CONECT      CL     1 C12
CONECT      C8     3 C13  C9   C7
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   H7
CONECT      C7     4 C8   C6   H8   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C5     3 C6   N1   N
CONECT      N1     3 C14  C5   H12
CONECT      C4     3 C3   C14  N
CONECT      N      2 C5   C4
CONECT      C      3 C1   C14  O
CONECT      O      2 C    H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N1
CONECT      H14    1 O
END   
HET    EX7             32
HETSYN     EX7 2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol
HETNAM     EX7 2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol
FORMUL      EX7    C15 H13 Cl1 N2 O1

RESIDUE   EX8     17
CONECT      O      1 C
CONECT      C      3 O    CA   H1
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   FAG  CG   H3
CONECT      FAG    1 CB
CONECT      N      3 CA   CD1  H4
CONECT      CD1    4 N    CG   H6   H7
CONECT      CG     4 CB   CD1  OD2  H8
CONECT      OD2    2 CG   H9
CONECT      H1     1 C
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 N
CONECT      H6     1 CD1
CONECT      H7     1 CD1
CONECT      H8     1 CG
CONECT      H9     1 OD2
END   
HET    EX8             17
HETNAM     EX8 (2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-
HETNAM   2 EX8 2-carbaldehyde
FORMUL      EX8    C5 H8 F1 N1 O2

RESIDUE   EX9     70
CONECT      N1     3 S    C11  H1
CONECT      C2     3 C5   C1   H2
CONECT      N3     2 C6   C19
CONECT      C4     3 C5   C3   H3
CONECT      N4     3 C22  C23  H4
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 N3   C5   C7
CONECT      O1     1 S
CONECT      S      4 N1   O1   O    C12
CONECT      O      1 S
CONECT      C12    4 S    C13  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  N2   H9   H10
CONECT      N2     3 C14  C16  C15
CONECT      C16    4 N2   H12  H13  H14
CONECT      C15    4 N2   H15  H16  H17
CONECT      C11    4 N1   C10  C17  H18
CONECT      C10    4 C11  C9   H19  H20
CONECT      C9     4 C10  C8   H21  H22
CONECT      C17    4 C11  C18  H23  H24
CONECT      C18    4 C17  C8   H25  H26
CONECT      C8     4 C9   C18  N    H27
CONECT      N      3 C8   C19  C7
CONECT      C19    3 N3   N    H28
CONECT      C1     3 C2   C    H29
CONECT      C3     3 C4   C    H30
CONECT      C      3 C1   C3   F
CONECT      F      1 C
CONECT      C7     3 C6   N    C20
CONECT      C20    3 C7   C26  C21
CONECT      C26    3 C20  C25  H31
CONECT      C25    3 C26  N5   H32
CONECT      N5     2 C25  C22
CONECT      C22    3 N4   N5   C21
CONECT      C23    3 N4   C24  H33
CONECT      C24    3 C23  C21  H34
CONECT      C21    3 C20  C22  C24
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N4
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C8
CONECT      H28    1 C19
CONECT      H29    1 C1
CONECT      H30    1 C3
CONECT      H31    1 C26
CONECT      H32    1 C25
CONECT      H33    1 C23
CONECT      H34    1 C24
END   
HET    EX9             70
HETNAM     EX9 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-
HETNAM   2 EX9 pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]pro
HETNAM   3 EX9 pane-1-sulfonamide
FORMUL      EX9    C27 H33 F N6 O2 S

RESIDUE   EXA     58
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   NZ   H11  H12
CONECT      NZ     3 CE   C4'  H13
CONECT      C4'    4 NZ   C4   N3   H15
CONECT      C4     3 C4'  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H16
CONECT      C2     3 C3   C2'  N1
CONECT      C2'    4 C2   H17  H18  H19
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 C5   N1   H20
CONECT      N1     2 C2   C6
CONECT      C5'    4 C5   OP4  H21  H22
CONECT      OP4    2 C5'  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H23
CONECT      OP3    2 P    H24
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N3     3 C4'  C7   H3
CONECT      C7     3 N3   C8   C9
CONECT      C8     3 C7   O10  O11
CONECT      C9     3 C7   H25  H26
CONECT      O10    1 C8
CONECT      O11    2 C8   H28
CONECT      OXT    2 C    H29
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 NZ
CONECT      H15    1 C4'
CONECT      H16    1 O3
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H19    1 C2'
CONECT      H20    1 C6
CONECT      H21    1 C5'
CONECT      H22    1 C5'
CONECT      H23    1 OP2
CONECT      H24    1 OP3
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H28    1 O11
CONECT      H29    1 OXT
CONECT      H3     1 N3
END   
HET    EXA             58
HETNAM     EXA N~6~-[(R)-[(1-carboxyethenyl)amino]{3-hydroxy-2-methyl-
HETNAM   2 EXA 5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine
FORMUL      EXA    C17 H27 N4 O9 P

RESIDUE   EXB     24
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C5   C1   N7
CONECT      C11    4 C10  C12  H11  H9
CONECT      C10    4 C11  N9   H10 H10A
CONECT      N9     3 C10  C1   C8
CONECT      C1     3 C2   C6   N9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C6   C8
CONECT      C12    3 C11  O    OXT
CONECT      O      1 C12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      OXT    2 C12  HXT
CONECT      H9     1 C11
CONECT      HXT    1 OXT
END   
HET    EXB             24
HETNAM     EXB 3-(1H-benzimidazol-1-yl)propanoic acid
FORMUL      EXB    C10 H10 N2 O2

RESIDUE   EXC     61
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   O18
CONECT      N4     3 C3   C5   C1'
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   O10
CONECT      N7     3 C1   C8   H26
CONECT      C8     3 N7   C9   C14
CONECT      C9     3 C8   O10  C11
CONECT      C1'    4 N4   C2'  O4'  H1'
CONECT      O10    2 C6   C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C8   C13  H14
CONECT      C15    4 C13  N16  C19  C20
CONECT      N16    3 C15  C17  O21
CONECT      C17    4 C12  N16  C22  C23
CONECT      O18    1 C3
CONECT      C19    4 C15  H19 H19A H19B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    4 C15  H20 H20A H20B
CONECT      O21    1 N16
CONECT      C22    4 C17  H22 H22A H22B
CONECT      C23    4 C17  H23 H23A H23B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H26    1 N7
END   
HET    EXC             61
HETSYN     EXC nitroxide spin-labeled nucleotide C-spin
HETNAM     EXC 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 EXC -8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrim
HETNAM   3 EXC ido[4',5' :5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one ra
HETNAM   4 EXC dical
FORMUL      EXC    C21 H26 N4 O9 P1

RESIDUE   EXD     19
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      F1     1 C7
CONECT      C7     4 F1   F2   F    C5
CONECT      F2     1 C7
CONECT      F      1 C7
CONECT      C5     3 C7   N1   N
CONECT      N1     3 C5   C6   H4
CONECT      C6     3 N1   C4   C
CONECT      C4     3 C3   C6   N
CONECT      N      2 C5   C4
CONECT      C      3 C1   C6   O
CONECT      O      2 C    H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 N1
CONECT      H6     1 O
END   
HET    EXD             19
HETNAM     EXD 2-(trifluoromethyl)-1H-benzimidazol-7-ol
FORMUL      EXD    C8 H5 F3 N2 O1

RESIDUE   EXE     65
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    3 CAA  OAF  N
CONECT      OAF    1 CAV
CONECT      N      3 CAV  CA   H4
CONECT      CA     4 N    CB   C    H5
CONECT      CB     4 CA   CG1  CAE  CG2
CONECT      CG1    4 CB   H6   H7   H8
CONECT      CAE    4 CB   H9   H10  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    CAQ  CBF
CONECT      CAQ    4 NBG  CBC  H15  H16
CONECT      CBC    4 CAQ  OAI  CBD  H17
CONECT      OAI    2 CBC  H18
CONECT      CBD    4 CBC  FAJ  CBF  H19
CONECT      FAJ    1 CBD
CONECT      CBF    4 NBG  CBD  CAW  H20
CONECT      CAW    3 CBF  OAG  NAS
CONECT      OAG    1 CAW
CONECT      NAS    3 CAW  CAP  H21
CONECT      CAP    4 NAS  CAZ  H22  H23
CONECT      CAZ    3 CAP  CAL  CAK
CONECT      CAL    3 CAZ  CAN  H24
CONECT      CAN    3 CAL  CBA  H25
CONECT      CAK    3 CAZ  CAM  H26
CONECT      CAM    3 CAK  CBA  H27
CONECT      CBA    3 CAN  CAM  CBB
CONECT      CBB    3 CBA  SAU  CAY
CONECT      SAU    2 CBB  CAO
CONECT      CAO    3 SAU  NAR  H28
CONECT      NAR    2 CAO  CAY
CONECT      CAY    3 CBB  NAR  CAB
CONECT      CAB    4 CAY  H29  H30  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N
CONECT      H5     1 CA
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CBC
CONECT      H18    1 OAI
CONECT      H19    1 CBD
CONECT      H20    1 CBF
CONECT      H21    1 NAS
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAL
CONECT      H25    1 CAN
CONECT      H26    1 CAK
CONECT      H27    1 CAM
CONECT      H28    1 CAO
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
END   
HET    EXE             65
HETNAM     EXE (2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl
HETNAM   2 EXE -butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5
HETNAM   3 EXE -yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      EXE    C24 H31 F1 N4 O4 S1

RESIDUE   EXF     56
CONECT      C13    4 C12  H1   H2   H3
CONECT      C18    4 C16  H4   H5   H6
CONECT      C17    4 C16  H7   H8   H9
CONECT      C16    4 C18  C17  N6   H10
CONECT      C15    3 C19  C8   N6
CONECT      C19    3 C15  C6   H11
CONECT      C11    4 C12  C10  F1   H12
CONECT      C12    4 C13  C11  C14  O
CONECT      O1     1 C9
CONECT      C9     3 O1   N5   C8
CONECT      N5     3 C9   C10  H13
CONECT      C10    4 C11  N5   H14  H15
CONECT      F1     1 C11
CONECT      C14    4 C12  H16  H17  H18
CONECT      O      2 C12  H19
CONECT      C8     3 C15  C9   C7
CONECT      C7     3 C8   N4   H20
CONECT      N4     2 C7   C6
CONECT      N6     3 C16  C15  H21
CONECT      C6     3 C19  N4   N3
CONECT      N3     3 C6   C5   H22
CONECT      C5     3 N3   C    N2
CONECT      C      3 C5   F    C1
CONECT      F      1 C
CONECT      N2     2 C5   C4
CONECT      C4     3 N2   N    C3
CONECT      N      3 C4   C1   N1
CONECT      C1     3 C    N    H23
CONECT      C3     3 C4   C2   H24
CONECT      C2     3 C3   N1   H25
CONECT      N1     2 N    C2
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C11
CONECT      H13    1 N5
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 O
CONECT      H20    1 C7
CONECT      H21    1 N6
CONECT      H22    1 N3
CONECT      H23    1 C1
CONECT      H24    1 C3
CONECT      H25    1 C2
END   
HET    EXF             56
HETNAM     EXF N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fl
HETNAM   2 EXF uoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2
HETNAM   3 EXF -ylamino)pyridine-3-carboxamide
FORMUL      EXF    C20 H25 F2 N7 O2

RESIDUE   EXG     27
CONECT      C1     3 C2   C    C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  C10  H3
CONECT      C12    3 C11  C8   N
CONECT      C10    3 C11  C9   H4
CONECT      C9     3 C10  N2   H5
CONECT      N2     2 C9   C8
CONECT      C8     3 C12  N2   N1
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   N    H6
CONECT      N      3 C12  C7   C
CONECT      C      4 C1   N    H7   H8
CONECT      C6     3 C1   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C3   C5   H11
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C7
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C4
END   
HET    EXG             27
HETNAM     EXG 1-benzyl-1H-imidazo[4,5-b]pyridine
FORMUL      EXG    C13 H11 N3

RESIDUE   EXH     65
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    3 CAA  OAF  N
CONECT      OAF    1 CAV
CONECT      N      3 CAV  CA   H4
CONECT      CA     4 N    CB   C    H5
CONECT      CB     4 CA   CG1  CAE  CG2
CONECT      CG1    4 CB   H6   H7   H8
CONECT      CAE    4 CB   H9   H10  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    CAQ  CBF
CONECT      CAQ    4 NBG  CBC  H15  H16
CONECT      CBC    4 CAQ  OAI  CBD  H17
CONECT      OAI    2 CBC  H18
CONECT      CBD    4 CBC  FAJ  CBF  H19
CONECT      FAJ    1 CBD
CONECT      CBF    4 NBG  CBD  CAW  H20
CONECT      CAW    3 CBF  OAG  NAS
CONECT      OAG    1 CAW
CONECT      NAS    3 CAW  CAP  H21
CONECT      CAP    4 NAS  CAZ  H22  H23
CONECT      CAZ    3 CAP  CAL  CAK
CONECT      CAL    3 CAZ  CAN  H24
CONECT      CAN    3 CAL  CBA  H25
CONECT      CAK    3 CAZ  CAM  H26
CONECT      CAM    3 CAK  CBA  H27
CONECT      CBA    3 CAN  CAM  CBB
CONECT      CBB    3 CBA  SAU  CAY
CONECT      SAU    2 CBB  CAO
CONECT      CAO    3 SAU  NAR  H28
CONECT      NAR    2 CAO  CAY
CONECT      CAY    3 CBB  NAR  CAB
CONECT      CAB    4 CAY  H29  H30  H31
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N
CONECT      H5     1 CA
CONECT      H6     1 CG1
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CBC
CONECT      H18    1 OAI
CONECT      H19    1 CBD
CONECT      H20    1 CBF
CONECT      H21    1 NAS
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAL
CONECT      H25    1 CAN
CONECT      H26    1 CAK
CONECT      H27    1 CAM
CONECT      H28    1 CAO
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
END   
HET    EXH             65
HETNAM     EXH (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl
HETNAM   2 EXH -butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5
HETNAM   3 EXH -yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      EXH    C24 H31 F1 N4 O4 S1

RESIDUE   EXI     47
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C13  H09 H09A
CONECT      N11    2 C12  C16
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C09  C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 N17  H17 H17A H17B
CONECT      N17    3 C15  C17  C18
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  H21 H21A H21B
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    EXI             47
HETNAM     EXI N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-
HETNAM   2 EXI yl)-N1,N2-dimethylethane-1,2-diamine
FORMUL      EXI    C17 H25 N5

RESIDUE   EXJ     36
CONECT      C1     3 C2   N6   C10
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     3 C2   N4   O11
CONECT      C13    4 C14  C16  N12  H3
CONECT      C14    4 C13  C15  H4   H5
CONECT      C15    2 C14  N23
CONECT      C16    3 C13  C17  C21
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  CL
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  H9
CONECT      N4     3 C3   C5   N7
CONECT      C5     3 N4   N6   N9
CONECT      N6     2 C1   C5
CONECT      N7     2 N4   C8
CONECT      C8     3 N7   N9   N12
CONECT      N9     2 C5   C8
CONECT      C10    4 C1   H10  H11  H12
CONECT      O11    1 C3
CONECT      N12    3 C13  C8   H13
CONECT      CL     1 C18
CONECT      N23    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N12
END   
HET    EXJ             36
HETNAM     EXJ (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[
HETNAM   2 EXJ 1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitril
HETNAM   3 EXJ e
FORMUL      EXJ    C15 H13 Cl1 N6 O1

RESIDUE   EXL     30
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    3 C04  N02  H4
CONECT      C04    3 C03  C05  C11
CONECT      C05    4 C04  C06  H5   H6
CONECT      C06    4 C05  C08  N07  H7
CONECT      C08    3 C06  O09  O10
CONECT      C11    3 C04  C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C11  C15  N02
CONECT      N02    3 C01  C03  C16
CONECT      N07    3 C06  H12  H13
CONECT      O09    1 C08
CONECT      O10    2 C08  H15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 N07
CONECT      H13    1 N07
CONECT      H15    1 O10
END   
HET    EXL             30
HETSYN     EXL (2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid
HETNAM     EXL 1-Methyl-L-tryptophan
FORMUL      EXL    C12 H14 N2 O2

RESIDUE   EXM     46
CONECT      C      3 C6   H1   H2
CONECT      C1     3 C2   C10  H1A
CONECT      O1     1 C3
CONECT      C2     3 C1   C3   H2A
CONECT      O2     1 C17
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C    C5   C7
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H211
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    3 O2   C13  C16
CONECT      C18    4 C13 H118 H218 H318
CONECT      C19    4 C10 H119 H219 H319
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H1A    1 C1
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
END   
HET    EXM             46
HETSYN     EXM Exemestane; aromasin
HETNAM     EXM (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-dien
HETNAM   2 EXM e-3,17-dione
FORMUL      EXM    C20 H24 O2

RESIDUE   EXN     44
CONECT      O      2 C17  C20
CONECT      N1     3 C5   C7   C13
CONECT      N2     4 C15  C16  H1   H2
CONECT      C1     3 C2   C6   H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C6   C7   C9
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      C13    4 N1   C14  H9   H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 N2   C10  H14  H15
CONECT      C16    4 N2   H16  H17  H18
CONECT      C17    3 O    C3   C18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 O    C19  H21
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
END   
HET    EXN             44
HETNAM     EXN [9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azan
HETNAM   2 EXN ium
FORMUL      EXN    C20 H21 N2 O1 1+

RESIDUE   EXO     23
CONECT      OBG    2 CBA  HBG
CONECT      CBA    4 OBG  CBB  CBF  HBA
CONECT      CBB    4 CBA  OBI  CBC  HBB
CONECT      OBI    2 CBB  HBI
CONECT      CBF    3 CBA  CBH  CBE
CONECT      CBH    3 CBF HBH1 HBH2
CONECT      CBE    4 CBF  CBD HBE1 HBE2
CONECT      CBD    4 CBE  OBK  CBC  HBD
CONECT      OBK    2 CBD  HBK
CONECT      CBC    4 CBB  CBD  OBJ  HBC
CONECT      OBJ    2 CBC  HBJ
CONECT      HBG    1 OBG
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBI    1 OBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBD    1 CBD
CONECT      HBK    1 OBK
CONECT      HBC    1 CBC
CONECT      HBJ    1 OBJ
END   
HET    EXO             23
HETNAM     EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
FORMUL      EXO    C7 H12 O4

RESIDUE   EXP     32
CONECT      C2     3 N1   N3   N8
CONECT      C12    4 C15  N10  H1   H2
CONECT      C13    3 C14  C15  H3
CONECT      C14    3 C13  C19  BR
CONECT      C15    3 C12  C13  C20
CONECT      C17    4 C9   H4   H5   H6
CONECT      C18    3 C19  C20  H7
CONECT      C19    3 C14  C18  H8
CONECT      C20    3 C15  C18  H9
CONECT      N1     3 C2   N4   C5
CONECT      N3     2 C2   C6
CONECT      N4     2 N1   C6
CONECT      C5     3 N1   C7   O11
CONECT      C6     3 N3   N4   N10
CONECT      C7     4 C5   C9   H10  H11
CONECT      N8     2 C2   C9
CONECT      C9     3 C17  C7   N8
CONECT      N10    3 C12  C6   H12
CONECT      O11    1 C5
CONECT      BR     1 C14
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 N10
END   
HET    EXP             32
HETNAM     EXP 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazol
HETNAM   2 EXP o[1,5-a]pyrimidin-7(6H)-one
FORMUL      EXP    C13 H12 Br1 N5 O1

RESIDUE   EXQ     47
CONECT      N1     3 C1   C8   C14
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   N2   H4   H5
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C2   C8   C10
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C8   C12  H8
CONECT      C14    4 N1   C20  H9   H10
CONECT      C15    3 C12  C16  S1
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  S1   H12
CONECT      S1     2 C15  C18
CONECT      C19    4 C17  H13  H14  H15
CONECT      C20    4 C14  H16  H17  H18
CONECT      N2     4 C7   C21  H19  H20
CONECT      C21    4 N2   H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 N2
CONECT      H20    1 N2
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
END   
HET    EXQ             47
HETNAM     EXQ [9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-
HETNAM   2 EXQ methyl-azanium
FORMUL      EXQ    C21 H23 N2 S1 1+

RESIDUE   EXR     26
CONECT      C4     3 C7   C9   S3
CONECT      C5     3 C6   C8   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C4   C6   H3
CONECT      C8     3 C5   C9   H4
CONECT      C9     3 C4   C8   C1
CONECT      N      3 CA   H7   H5
CONECT      CA     4 N    CB   C    H8
CONECT      CB     4 CA   C1   H10  H9
CONECT      C1     3 C9   CB   C2
CONECT      C2     3 C1   S3   H11
CONECT      S3     2 C4   C2
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    H12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H7     1 N
CONECT      H5     1 N
CONECT      H8     1 CA
CONECT      H10    1 CB
CONECT      H9     1 CB
CONECT      H11    1 C2
CONECT      H12    1 O2
END   
HET    EXR             26
HETSYN     EXR 3-(3-Benzothienyl)-D-alanine
HETNAM     EXR (2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid
FORMUL      EXR    C11 H11 N1 O2 S1

RESIDUE   EXS     43
CONECT      C1     3 C2   N11  N12
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   N4   H3   H4
CONECT      C14    3 C16  N4   O15
CONECT      C16    4 C14  C18  O17  H5
CONECT      C18    4 C16  C19  C20  C21
CONECT      C19    4 C18  H6   H7   H8
CONECT      C20    4 C18  O22  H9   H10
CONECT      C21    4 C18  H11  H12  H13
CONECT      N4     3 C3   C14  H14
CONECT      C5     3 C6   C10  H15
CONECT      C6     3 C5   C7   H16
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C9   N12
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   O13
CONECT      N11    3 C1   C9   H18
CONECT      N12    2 C1   C8
CONECT      O13    2 C10  H20
CONECT      O15    1 C14
CONECT      O17    2 C16  H21
CONECT      O22    2 C20  H22
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N4
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 N11
CONECT      H20    1 O13
CONECT      H21    1 O17
CONECT      H22    1 O22
END   
HET    EXS             43
HETNAM     EXS (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl
HETNAM   2 EXS )ethyl]-3,3-dimethylbutanamide
FORMUL      EXS    C15 H21 N3 O4

RESIDUE   EXT     39
CONECT      CAA    3 CAB  CAI  CAN
CONECT      CAB    3 CAA  NAW  HAB
CONECT      PAC    4 OAD  OAE  OAF  OAG
CONECT      OAD    2 PAC HOAD
CONECT      OAE    1 PAC
CONECT      OAF    2 PAC HOAF
CONECT      OAG    2 PAC  CAH
CONECT      CAH    4 OAG  CAI  HAH HAHA
CONECT      CAI    3 CAA  CAH  CAK
CONECT      NAJ    2 CAK  CAL
CONECT      CAK    3 CAI  NAJ  HAK
CONECT      CAL    3 NAJ  CAM  CAN
CONECT      CAM    4 CAL  HAM HAMA HAMB
CONECT      CAN    3 CAA  CAL  OAO
CONECT      OAO    2 CAN HOAO
CONECT      OAP    2 PAQ HOAP
CONECT      PAQ    4 OAP  OAR  OAS  OAT
CONECT      OAR    2 PAQ HOAR
CONECT      OAS    1 PAQ
CONECT      OAT    2 PAQ  CAU
CONECT      CAU    4 OAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  NAW  HAV HAVA
CONECT      NAW    2 CAB  CAV
CONECT      HAB    1 CAB
xxCONECT     HOAD    1 OAD
xxCONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HOAO    1 OAO
xxCONECT     HOAP    1 OAP
xxCONECT     HOAR    1 OAR
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    EXT             39
HETNAM     EXT {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imin
HETNAM   2 EXT o}methyl]pyridin-3-yl}methyl dihydrogen phosphate
FORMUL      EXT    C10 H16 N2 O9 P2

RESIDUE   EXU     25
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N9   O8   N7
CONECT      N1     3 C6   C2   CAJ
CONECT      N3     3 C4   CAK  C2
CONECT      CAK    4 N3   H1   H2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAJ    4 N1   H4   H5   H6
CONECT      O6     1 C6
CONECT      N9     3 C4   C8   H7
CONECT      O8     1 C8
CONECT      N7     3 C5   C8   CAL
CONECT      CAL    4 N7   H8   H9   H10
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 N9
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAL
END   
HET    EXU             25
HETNAM     EXU 1,3,7-trimethyl-9H-purine-2,6,8-trione
FORMUL      EXU    C8 H10 N4 O3

RESIDUE   EXV     42
CONECT      C1     3 C2   C    C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      O1     1 C
CONECT      O2     2 C17  H3
CONECT      C11    4 C12  C7   C10  H4
CONECT      C12    3 C11  N1   N
CONECT      C13    3 C14  C18  N
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 O2   C16  C18
CONECT      C18    3 C13  C17  N1
CONECT      C      3 C1   O1   O
CONECT      O      2 C    H8
CONECT      C6     3 C1   C5   H9
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C3   C5   H10
CONECT      C7     4 C11  C5   C8   H11
CONECT      C10    4 C11  C9   H12  H13
CONECT      C9     4 C10  C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      N1     3 C12  C18  H18
CONECT      N      2 C12  C13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 O2
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 O
CONECT      H9     1 C6
CONECT      H10    1 C4
CONECT      H11    1 C7
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 N1
END   
HET    EXV             42
HETNAM     EXV 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopenty
HETNAM   2 EXV l]benzoic acid
FORMUL      EXV    C19 H18 N2 O3

RESIDUE   EXW     52
CONECT      CAA    4 CAB  CAR  H1   H2
CONECT      CAB    4 CAA  CAC  H3   H4
CONECT      CAC    4 CAB  CAD  CAG  H5
CONECT      CAD    4 CAC  CAE  CAI  CAJ
CONECT      CAE    4 CAD  CAF  H7   H8
CONECT      CAF    4 CAE  CAG  H9   H10
CONECT      CAG    4 CAC  CAF  CAH  H11
CONECT      CAH    3 CAG  CAT  CAU
CONECT      CAI    4 CAD  H14  H15  H16
CONECT      CAJ    4 CAD  CAK  H17  H18
CONECT      CAK    3 CAJ  CAM  FAL
CONECT      CAM    3 CAK  CAN  CAO
CONECT      CAN    4 CAM  H21  H22  H23
CONECT      CAO    4 CAM  CAP  H24  H25
CONECT      CAP    4 CAO  CAQ  H26  H27
CONECT      CAQ    3 CAP  CAR  H28
CONECT      CAR    3 CAA  CAQ  CAS
CONECT      CAS    4 CAR  H31  H32  H33
CONECT      CAT    4 CAH  H34  H35  H36
CONECT      CAU    3 CAH  H37  H38
CONECT      FAL    1 CAK
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H14    1 CAI
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 CAQ
CONECT      H31    1 CAS
CONECT      H32    1 CAS
CONECT      H33    1 CAS
CONECT      H34    1 CAT
CONECT      H35    1 CAT
CONECT      H36    1 CAT
CONECT      H37    1 CAU
CONECT      H38    1 CAU
END   
HET    EXW             52
HETNAM     EXW 2-fluoro-3,7,18-dolabellatriene
FORMUL      EXW    C20 H31 F1

RESIDUE   EXX     31
CONECT      BRE    1 CAN
CONECT      CAN    3 BRE  CAL  CAP
CONECT      CAL    3 CAN  BRC  CAM
CONECT      BRC    1 CAL
CONECT      CAM    3 CAL  BRD  CAO
CONECT      BRD    1 CAM
CONECT      CAO    3 CAM  BRF  CAQ
CONECT      BRF    1 CAO
CONECT      CAQ    3 CAO  CAP  NAU
CONECT      CAP    3 CAN  CAQ  NAJ
CONECT      NAJ    2 CAP  CAG
CONECT      CAG    3 NAJ  NAU  H1
CONECT      NAU    3 CAQ  CAG  CAT
CONECT      CAT    4 NAU  OAK  CAI  H2
CONECT      OAK    2 CAT  CAS
CONECT      CAI    4 CAT  CAR  H3   H4
CONECT      CAR    4 CAI  OAB  CAS  H5
CONECT      OAB    2 CAR  H6
CONECT      CAS    4 OAK  CAR  CAH  H7
CONECT      CAH    4 CAS  OAA  H8   H9
CONECT      OAA    2 CAH  H10
CONECT      H1     1 CAG
CONECT      H2     1 CAT
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAR
CONECT      H6     1 OAB
CONECT      H7     1 CAS
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 OAA
END   
HET    EXX             31
HETSYN     EXX Tetrabromo-Deoxyribofuranosyl-Benzimidazole
HETNAM     EXX 4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuran
HETNAM   2 EXX osyl)-1H-benzimidazole
FORMUL      EXX    C12 H10 Br4 N2 O3

RESIDUE   EXY     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CF   HE2  HE3
CONECT      CF     4 CE   CH   OF   HF
CONECT      CH     4 CF   OF   HH1  HH2
CONECT      OF     2 CF   CH
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF     1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
END   
HET    EXY             27
HETSYN     EXY (2S)-2-amino-7,8-epoxy octanoic acid
HETNAM     EXY 6-[(2R)-oxiran-2-yl]-L-norleucine
FORMUL      EXY    C8 H15 N1 O3

RESIDUE   EY0     59
CONECT      C2     3 C3   N1   S7
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   N5   O10
CONECT      C6     3 N1   N5   O11
CONECT      C12    4 C13  C14  N1   H1
CONECT      C13    4 C12  H2   H3   H4
CONECT      C14    4 C12  H5   H6   H7
CONECT      C15    4 N5   H8   H9   H10
CONECT      C16    4 C17  C8   H11  H12
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C26  N19
CONECT      C21    3 C17  C22  N20
CONECT      C22    4 C21  F23  F24  F25
CONECT      C26    4 C18  H13  H14  H15
CONECT      C27    3 C9   N28  O33
CONECT      C30    4 C31  O29  H16  H17
CONECT      C31    4 C30  C32  C35  O34
CONECT      C32    4 C31  N28  H18  H19
CONECT      C35    4 C31  H20  H21  H22
CONECT      C8     3 C16  C9   S7
CONECT      C9     3 C3   C27  C8
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      N1     3 C2   C6   C12
CONECT      N19    3 C18  N20  H23
CONECT      N20    2 C21  N19
CONECT      N28    3 C27  C32  O29
CONECT      N5     3 C4   C6   C15
CONECT      O10    1 C4
CONECT      O11    1 C6
CONECT      O29    2 C30  N28
CONECT      O33    1 C27
CONECT      O34    2 C31  H24
CONECT      S7     2 C2   C8
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 N19
CONECT      H24    1 O34
END   
HET    EY0             59
HETNAM     EY0 3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin
HETNAM   2 EY0 -2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-
HETNAM   3 EY0 pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimid
HETNAM   4 EY0 ine-2,4-dione
FORMUL      EY0    C21 H24 F3 N5 O5 S1

RESIDUE   EY1     50
CONECT      C13    3 C12  C14 H131
CONECT      C15    4 C24  C14  C16  C23
CONECT      C17    4 C22  C16  C18 H171
CONECT      C20    4 C21  C19 H202 H201
CONECT      C21    4 C20  C22  C23 H211
CONECT      C22    4 C17  C21 H221 H222
CONECT      C24    4 C15  C19 H242 H241
CONECT      C26    3 C11  C25 H261
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N10
CONECT      C03    4 C02  S04 H032 H031
CONECT      S04    2 C03  C05
CONECT      C05    3 S04  N06  N09
CONECT      N06    2 C05  N07
CONECT      N07    2 N06  C08
CONECT      C08    3 N07  N09 H081
CONECT      N09    3 C05  C08 H091
CONECT      N10    3 C02  C11 H101
CONECT      C11    3 C26  N10  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15  C25
CONECT      C16    4 C15  C17 H162 H161
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C20  C24  C18 H191
CONECT      C23    4 C15  C21 H231 H232
CONECT      C25    3 C26  C14 H251
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H081    1 C08
CONECT     H091    1 N09
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
END   
HET    EY1             50
HETNAM     EY1 2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tr
HETNAM   2 EY1 icyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
FORMUL      EY1    C20 H24 N4 O1 S1

RESIDUE   EY2     37
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  BR1
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C01  C05  C07
CONECT      N01    3 C05  C08  C13
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 N01  C07  C10
CONECT      C09    3 C07  C12  H4
CONECT      C10    3 C08  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C09  C11  C15
CONECT      C13    4 N01  C14  H7   H8
CONECT      C14    4 C13  H9   H10  H11
CONECT      C15    4 C12  N02  H12  H13
CONECT      N02    4 C15  C16  H14  H15
CONECT      C16    4 N02  H16  H17  H18
CONECT      BR1    1 C03
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N02
CONECT      H15    1 N02
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
END   
HET    EY2             37
HETNAM     EY2 (7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
FORMUL      EY2    C16 H18 Br1 N2 1+

RESIDUE   EY3     26
CONECT      C10    3 C11  N09  H1
CONECT      C13    3 C05  C12  H2
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  C03  O04  H6
CONECT      C03    4 C02  H7   H8   H9
CONECT      C05    3 C13  C06  O04
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C12  N09
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C13  C08  C11
CONECT      N09    3 C10  C08  H13
CONECT      O04    2 C02  C05
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C03
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C11
CONECT      H13    1 N09
END   
HET    EY3             26
HETNAM     EY3 5-propan-2-yloxy-1H-indole
FORMUL      EY3    C11 H13 N1 O1

RESIDUE   EY4     56
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    3 C12  C9   O11
CONECT      C12    4 C11  C13  H1   H2
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C1     4 C10  C2   H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C13  C16  C20  H10
CONECT      C18    4 C13  H11  H12  H13
CONECT      C19    4 C10  H14  H15  H16
CONECT      C2     4 C1   C3   H17  H18
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20  H19  H20  H21
CONECT      C3     4 C2   C4   O3   H22
CONECT      C4     4 C3   C5   H23  H24
CONECT      C5     4 C10  C4   C6   H25
CONECT      C6     4 C5   C7   H26  H27
CONECT      C7     4 C6   C8   H28  H29
CONECT      C8     4 C14  C7   C9   H30
CONECT      C9     4 C10  C11  C8   H31
CONECT      O11    1 C11
CONECT      O20    1 C20
CONECT      O3     2 C3   H32
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C3
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C8
CONECT      H31    1 C9
CONECT      H32    1 O3
END   
HET    EY4             56
HETSYN     EY4 alphaxalone
HETNAM     EY4 (3a,5a)-3-Hydroxypregnane-11,20-dione
FORMUL      EY4    C21 H32 O3

RESIDUE   EY5    114
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   C13
CONECT      C13    4 O2   C36  C12  H21
CONECT      C36    4 C13  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C12    4 C13  C35  C11  H12
CONECT      C35    4 C12 H351 H352 H353
CONECT      C11    4 C12  O12  C10  H11
CONECT      O12    2 C11  HA
CONECT      C10    4 C11  C34  C9   H10
CONECT      C34    4 C10 H341 H342 H343
CONECT      C2     4 C1   C30  C3   H2
CONECT      C30    4 C2  H301 H302 H303
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C14
CONECT      C14    4 O3   O4   C15  H14
CONECT      O4     2 C14  C18
CONECT      C18    4 O4   C21  C17  H18
CONECT      C21    4 C18 H211 H212 H213
CONECT      C17    4 C18  O6   C16  H17
CONECT      O6     2 C17  H6
CONECT      C16    4 C17  C19  O5   C15
CONECT      C19    4 C16 H191 H192 H193
CONECT      O5     2 C16  H5
CONECT      C15    4 C14  C16 H151 H152
CONECT      C4     4 C3   C31  C5   H4
CONECT      C31    4 C4  H311 H312 H313
CONECT      C5     4 C4   C6   O7   HB
CONECT      C6     4 C5   C32  O10  C7
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6   HC
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C33  C9   H8
CONECT      C33    4 C8  H331 H332 H333
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      O7     2 C5   C22
CONECT      C22    4 O7   O9   C23  H22
CONECT      O9     2 C22  C26
CONECT      C26    4 O9   C27  C25  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  N1   C23  H24
CONECT      N1     3 C24  C29  C28
CONECT      C29    4 N1  H291 H292 H293
CONECT      C28    4 N1  H281 H282 H283
CONECT      C23    4 C22  C24  O8   H23
CONECT      O8     2 C23  HD
CONECT      H21    1 C13
CONECT      H2     1 C2
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H12    1 C12
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H11    1 C11
CONECT      HA     1 O12
CONECT      H10    1 C10
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT      H6     1 O6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 O5
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HB     1 C5
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC     1 O10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HD     1 O8
END   
HET    EY5            114
HETNAM     EY5 Erythromycin D
FORMUL      EY5    C36 H65 N1 O12

RESIDUE   EY6     23
CONECT      C01    3 C02  C09  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  N07  H4
CONECT      C08    3 C04  C09  H5
CONECT      C09    3 C01  C08  O10
CONECT      C11    4 C12  O10  H6   H7
CONECT      C12    4 C11  F13  H8   H9
CONECT      F13    1 C12
CONECT      N07    3 C03  C06  H10
CONECT      O10    2 C09  C11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 N07
END   
HET    EY6             23
HETNAM     EY6 5-(2-fluoranylethoxy)-1H-indole
FORMUL      EY6    C10 H10 F1 N1 O1

RESIDUE   EY7     29
CONECT      O1     2 C5   H1
CONECT      O2     1 C5
CONECT      C3     4 C4   C2   H2   H3
CONECT      C5     3 O1   O2   C4
CONECT      C7     3 C8   C6   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C2     3 C3   N    C1
CONECT      N      2 C2   C6
CONECT      C6     3 C7   N    C11
CONECT      C11    3 C6   C10  N1
CONECT      C10    3 C9   C11  H9
CONECT      N1     2 C11  C1
CONECT      C1     3 C2   N1   O
CONECT      O      2 C1   C
CONECT      C      4 O    H10  H11  H12
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C10
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    EY7             29
HETNAM     EY7 3-(3-methoxyquinoxalin-2-yl)propanoic acid
FORMUL      EY7    C12 H12 N2 O3

RESIDUE   EY8     45
CONECT      O4     1 S2
CONECT      C7     4 C6   O8   H1   H2
CONECT      C9     3 C10  C15  O8
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C13  F12
CONECT      C13    3 C11  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C9   C14  N16
CONECT      C19    3 C20  C17  C29
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  O23  C28
CONECT      C24    4 O23  C25  H8   H9
CONECT      N1     3 S2   H10  H11
CONECT      S2     4 O4   N1   O3   C5
CONECT      O3     1 S2
CONECT      C5     4 S2   C6   H12  H13
CONECT      C6     4 C7   C5   N16  H14
CONECT      O8     2 C7   C9
CONECT      F12    1 C11
CONECT      N16    3 C15  C6   C17
CONECT      C17    3 C19  N16  O18
CONECT      O18    1 C17
CONECT      O23    2 C22  C24
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H15
CONECT      C28    3 C22  N27  C29
CONECT      C29    3 C19  C28  H16
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 N27
CONECT      H16    1 C29
END   
HET    EY8             45
HETNAM     EY8 [(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benz
HETNAM   2 EY8 oxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]m
HETNAM   3 EY8 ethanesulfonamide
FORMUL      EY8    C18 H16 F1 N3 O6 S1

RESIDUE   EY9     27
CONECT      C10    3 C09  C11  C12
CONECT      C13    3 C12  N14  H1
CONECT      C01    4 O02  H2   H3   H4
CONECT      C03    4 C04  O02  H5   H6
CONECT      C04    4 C03  O05  H7   H8
CONECT      C06    3 C07  C11  O05
CONECT      C07    3 C06  C08  H9
CONECT      C08    3 C07  C09  H10
CONECT      C09    3 C10  C08  N14
CONECT      C11    3 C10  C06  H11
CONECT      C12    3 C10  C13  H12
CONECT      N14    3 C13  C09  H13
CONECT      O02    2 C01  C03
CONECT      O05    2 C04  C06
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N14
END   
HET    EY9             27
HETNAM     EY9 5-(2-methoxyethoxy)-1H-indole
FORMUL      EY9    C11 H13 N1 O2

RESIDUE   EYA     29
CONECT      C1     3 C2   N1   N
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     3 C3   O1   O
CONECT      C5     3 C6   N1   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      O1     1 C4
CONECT      N1     2 C1   C5
CONECT      N      3 C1   C    C11
CONECT      C      4 N    H8   H9   H10
CONECT      O      2 C4   H11
CONECT      O2     1 C11
CONECT      C11    3 N    O2   C10
CONECT      C10    3 C5   C11  C9
CONECT      C9     3 C8   C10  H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 O
CONECT      H12    1 C9
END   
HET    EYA             29
HETNAM     EYA 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic 
HETNAM   2 EYA acid
FORMUL      EYA    C12 H12 N2 O3

RESIDUE   EYB     43
CONECT      N1     3 C5   C7   C13
CONECT      N3     4 C18  C19  H1   H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C8   C1
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C6   C7   C9
CONECT      C10    3 C9   C11  C18
CONECT      C13    4 N1   C14  H4   H5
CONECT      C15    3 C17  C3   C16
CONECT      C17    3 C15  N2   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C15  C2
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      C14    4 C13  H12  H13  H14
CONECT      C16    3 C15  O1   H15
CONECT      O1     2 C16  N2
CONECT      N2     2 C17  O1
CONECT      C18    4 N3   C10  H16  H17
CONECT      C19    4 N3   H18  H19  H20
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
END   
HET    EYB             43
HETNAM     EYB [9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl
HETNAM   2 EYB -azanium
FORMUL      EYB    C19 H20 N3 O1 1+

RESIDUE   EYC     46
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N05
CONECT      C03    4 C02  H1   H2   CL2
CONECT      N05    3 C02  C06  H4
CONECT      C06    3 N05  C07  C32
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  C27
CONECT      C10    2 C09  C11
CONECT      C27    3 C09  S28  C32
CONECT      S28    4 C27  O29  O30  O31
CONECT      O29    2 S28  H3
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      C32    3 C06  C27  H7
CONECT      C11    2 C10  C12
CONECT      C12    3 C11  C13  C22
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  N16  C21
CONECT      N16    3 C15  C17  H10
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  H11  H12  CL1
CONECT      C21    3 C15  C22  H14
CONECT      C22    3 C12  C21  S23
CONECT      S23    4 C22  O24  O25  O26
CONECT      O24    1 S23
CONECT      O25    2 S23  H13
CONECT      O26    1 S23
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H4     1 N05
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C32
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 N16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H14    1 C21
CONECT      CL1    1 C19
CONECT      CL2    1 C03
CONECT      H3     1 O29
CONECT      H13    1 O25
END   
HET    EYC             46
HETNAM     EYC 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenes
HETNAM   2 EYC ulfonic acid}
FORMUL      EYC    C18 H14 Cl2 N2 O8 S2

RESIDUE   EYE     47
CONECT      N1     3 C1   C8   C14
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   N2   H4   H5
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C2   C8   C10
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C8   C12  H8
CONECT      C14    4 N1   C20  H9   H10
CONECT      C15    3 C12  C16  S1
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  S1   C19
CONECT      S1     2 C15  C18
CONECT      C19    4 C18  H13  H14  H15
CONECT      C20    4 C14  H16  H17  H18
CONECT      N2     4 C7   C21  H19  H20
CONECT      C21    4 N2   H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 N2
CONECT      H20    1 N2
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
END   
HET    EYE             47
HETNAM     EYE [9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-
HETNAM   2 EYE methyl-azanium
FORMUL      EYE    C21 H23 N2 S1 1+

RESIDUE   EYF     37
CONECT      C8     4 O2   H1   H2   H3
CONECT      C5     3 C6   C4   C11
CONECT      C6     3 C5   C7   H4
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   C1   H5
CONECT      C4     4 C5   N2   H6   H7
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    O1   H8
CONECT      O1     2 N    H9
CONECT      C1     3 C2   C    C15
CONECT      C15    3 C1   C14  H10
CONECT      C14    3 C15  C3   C13
CONECT      C3     3 N1   C14  N2
CONECT      C13    3 C14  C12  H11
CONECT      C12    3 C13  N2   H13
CONECT      N2     3 C4   C3   C12
CONECT      C11    3 C5   C10  H15
CONECT      C10    3 C11  C9   H16
CONECT      C9     3 C10  C7   H17
CONECT      C7     3 C6   C9   O2
CONECT      O2     2 C8   C7
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N
CONECT      H9     1 O1
CONECT      H10    1 C15
CONECT      H11    1 C13
CONECT      H13    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C9
END   
HET    EYF             37
HETNAM     EYF 1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b
HETNAM   2 EYF ]pyridine-5-carboxamide
FORMUL      EYF    C16 H15 N3 O3

RESIDUE   EYG     46
CONECT      C      3 O    CAG  OXT
CONECT      O      1 C
CONECT      N1     3 CA3 HN11 HN12
CONECT      C2     3 O2   N3   CAR
CONECT      O2     1 C2
CONECT      N3     3 C2   C13  CAG
CONECT      CB     4 CG   CA3  HB   HBA
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      C13    4 N3   O13  N23  CA3
CONECT      O13    2 C13 HO13
CONECT      N23    3 C13  CAR HN23
CONECT      CA3    4 N1   CB   C13  H13
CONECT      CAG    4 C    N3   HAG HAGA
CONECT      CAR    3 C2   N23  CB2
CONECT      CB2    3 CAR  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG2    3 CB2  CD1  CD2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HOH    1 OH
CONECT     HO13    1 O13
CONECT     HN23    1 N23
CONECT      H13    1 CA3
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    EYG             46
HETSYN     EYG CHROMOPHORE (MET-TYR-GLY)
HETNAM     EYG {(2R,4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-2-hy
HETNAM   2 EYG droxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidi
HETNAM   3 EYG n-1-yl}acetic acid
FORMUL      EYG    C16 H21 N3 O5 S1

RESIDUE   EYH     65
CONECT      C1     3 N2   N3   C7
CONECT      C12    4 C14  C8   N11  H1
CONECT      C14    3 C12  C16  C20
CONECT      C15    3 C21  C25  N11
CONECT      C16    3 C14  C17  C29
CONECT      C17    3 C16  C18  H2
CONECT      C18    3 C17  C19  CL3
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C14  C19  H4
CONECT      C21    3 C15  C22  C26
CONECT      C22    3 C21  C23  H5
CONECT      C23    3 C22  C24  H6
CONECT      C24    3 C23  C25  CL2
CONECT      C25    3 C15  C24  H7
CONECT      C26    4 C21  H8   H9   H10
CONECT      C29    4 C16  H11  H12  H13
CONECT      C30    3 C7   N31  H14
CONECT      N2     2 C1   C9
CONECT      N3     3 C1   C4   C8
CONECT      C4     4 N3   C5   C6   H15
CONECT      C5     4 C4   H16  H17  H18
CONECT      C6     4 C4   H19  H20  H21
CONECT      C7     3 C1   C30  C34
CONECT      C8     3 C12  N3   C9
CONECT      C9     3 N2   C8   C10
CONECT      C10    3 C9   N11  O13
CONECT      N11    3 C12  C15  C10
CONECT      O13    1 C10
CONECT      CL2    1 C24
CONECT      CL3    1 C18
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  N33  O37
CONECT      N33    2 C32  C34
CONECT      C34    3 C7   N33  O35
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  H22  H23  H24
CONECT      O37    2 C32  C38
CONECT      C38    4 O37  H25  H26  H27
CONECT      H1     1 C12
CONECT      H2     1 C17
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C36
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C38
END   
HET    EYH             65
HETNAM     EYH (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-
HETNAM   2 EYH 2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop
HETNAM   3 EYH an-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
FORMUL      EYH    C28 H27 Cl2 N5 O3

RESIDUE   EYI     48
CONECT      N1     2 C6   C14
CONECT      C2     3 C5   C1   H1
CONECT      N3     2 C20  C17
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 N1   C5   C7
CONECT      F      1 C
CONECT      C      3 F    C3   C1
CONECT      C3     3 C4   C    H3
CONECT      C1     3 C2   C    H4
CONECT      C14    3 N1   N    H5
CONECT      N      3 C14  C8   C7
CONECT      C8     4 N    C13  C9   H6
CONECT      C13    4 C8   C12  H7   H8
CONECT      C12    4 C13  C11  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C10    4 C11  C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C7     3 C6   N    C15
CONECT      C15    3 C7   C21  C16
CONECT      C21    3 C15  C20  H17
CONECT      C20    3 N3   C21  H18
CONECT      C17    3 N3   N2   C16
CONECT      N2     3 C17  C18  H19
CONECT      C18    3 N2   C19  H20
CONECT      C19    3 C18  C16  H21
CONECT      C16    3 C15  C17  C19
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C14
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C21
CONECT      H18    1 C20
CONECT      H19    1 N2
CONECT      H20    1 C18
CONECT      H21    1 C19
END   
HET    EYI             48
HETNAM     EYI 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-
HETNAM   2 EYI pyrrolo[2,3-b]pyridine
FORMUL      EYI    C22 H21 F N4

RESIDUE   EYJ     23
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     3 C2   S    N
CONECT      C6     3 C7   C5   H5
CONECT      C4     3 C9   N    C5
CONECT      O1     2 C    H6
CONECT      C      3 C1   O1   O
CONECT      O      1 C
CONECT      S      2 C3   C9
CONECT      C9     3 C4   S    C8
CONECT      N      2 C3   C4
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C5     3 C6   C4   H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 O1
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C5
END   
HET    EYJ             23
HETNAM     EYJ 3-(1,3-benzothiazol-2-yl)propanoic acid
FORMUL      EYJ    C10 H9 N1 O2 S1

RESIDUE   EYK     26
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAL    4 CAA  CAB  CAC  CAK
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 CAL  HAC HACA HACB
CONECT      CAK    3 CAL  CAH  CAJ
CONECT      CAH    3 CAK  CAI  HAH
CONECT      CAI    3 CAH  OAD  CAF
CONECT      OAD    2 CAI HOAD
CONECT      CAF    3 CAI  CAG  HAF
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAJ    3 CAK  CAG  OAE
CONECT      OAE    2 CAJ HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HOAE    1 OAE
END   
HET    EYK             26
HETNAM     EYK 2-tert-butylbenzene-1,4-diol
FORMUL      EYK    C10 H14 O2

RESIDUE   EYL     33
CONECT      C4     4 N1   C5   H1   H2
CONECT      C6     3 C7   C5   H3
CONECT      C8     3 C9   C7   H4
CONECT      C2     3 C1   C12  C3
CONECT      C1     3 C2   C14  C
CONECT      C11    3 C12  N1   H5
CONECT      C10    3 C9   C5   H7
CONECT      C9     3 C8   C10  H8
CONECT      C7     3 C6   C8   H9
CONECT      C14    3 C1   C13  H10
CONECT      C13    3 C14  N2   H11
CONECT      C12    3 C2   C11  H12
CONECT      O      1 C
CONECT      C      3 C1   O    N
CONECT      N      3 C    O1   H14
CONECT      O1     2 N    H15
CONECT      N2     2 C13  C3
CONECT      C3     3 C2   N2   N1
CONECT      N1     3 C4   C11  C3
CONECT      C5     3 C4   C6   C10
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C7
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H14    1 N
CONECT      H15    1 O1
END   
HET    EYL             33
HETNAM     EYL ~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-
HETNAM   2 EYL carboxamide
FORMUL      EYL    C15 H13 N3 O2

RESIDUE   EYM     29
CONECT      C8     3 C9   C7   H1
CONECT      C5     3 C4   O1   O
CONECT      C6     3 N1   C11  C7
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C1   C3
CONECT      C4     4 C5   C3   H2   H3
CONECT      O2     1 C1
CONECT      C1     3 C2   O2   N
CONECT      C3     4 C2   C4   H4   H5
CONECT      O1     2 C5   H6
CONECT      O      1 C5
CONECT      C11    3 C6   N    C10
CONECT      N      3 C1   C11  C
CONECT      C      4 N    H7   H8   H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      C7     3 C8   C6   H12
CONECT      H1     1 C8
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O1
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C7
END   
HET    EYM             29
HETNAM     EYM 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic 
HETNAM   2 EYM acid
FORMUL      EYM    C12 H12 N2 O3

RESIDUE   EYN     59
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C7     3 C8   C6   N16
CONECT      C8     3 C7   C9   O12
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C5   F11
CONECT      C13    4 C14  O12  H9   H10
CONECT      C14    4 C13  C30  N16  H11
CONECT      C19    3 C20  C24  C17
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  O29
CONECT      C24    3 C19  C23  H14
CONECT      N25    3 C23  C26  H15
CONECT      C30    4 C14  C31  H16  H17
CONECT      C31    3 C30  O32  N33
CONECT      C34    4 N33  H18  H19  H20
CONECT      C4     4 C2   C5   H21  H22
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C7   C5   H23
CONECT      F11    1 C10
CONECT      O12    2 C8   C13
CONECT      N16    3 C7   C14  C17
CONECT      C17    3 C19  N16  O18
CONECT      O18    1 C17
CONECT      C23    3 C22  C24  N25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  O29  H24  H25
CONECT      O29    2 C22  C28
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C24
CONECT      H15    1 N25
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C4
CONECT      H22    1 C4
CONECT      H23    1 C6
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 N33
END   
HET    EYN             59
HETNAM     EYN 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidany
HETNAM   2 EYN lidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-
HETNAM   3 EYN 1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
FORMUL      EYN    C24 H26 F1 N3 O5

RESIDUE   EYO     35
CONECT      C4     4 O3   C3   H1   H2
CONECT      C5     4 C6   O3   H3   H4
CONECT      C6     4 C5   O4   H5   H6
CONECT      C7     4 C8   O4   H7   H8
CONECT      C8     4 C7   O5   H9   H10
CONECT      C10    4 C9   O5   H11  H12
CONECT      C9     4 C10  O1   H13  H14
CONECT      O1     2 C9   C1
CONECT      O5     2 C8   C10
CONECT      O4     2 C6   C7
CONECT      O3     2 C4   C5
CONECT      C3     4 C4   O2   H15  H16
CONECT      O2     2 C3   C2
CONECT      C2     4 O2   C1   H17  H18
CONECT      C1     4 O1   C2   H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    EYO             35
HETNAM     EYO 1,4,7,10,13-pentaoxacyclopentadecane
FORMUL      EYO    C10 H20 O5

RESIDUE   EYP     34
CONECT      O1     2 C    H1
CONECT      C1     4 C2   C    H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   N    S1
CONECT      C4     3 C5   C13  N
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   N1   C11
CONECT      C7     3 C8   N1   S
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    3 C9   O2   O3
CONECT      O2     2 C10  H11
CONECT      O3     1 C10
CONECT      N1     2 C6   C7
CONECT      S      2 C7   C11
CONECT      C11    3 C6   S    C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C4   C12  S1
CONECT      N      2 C3   C4
CONECT      S1     2 C3   C13
CONECT      C      3 O1   C1   O
CONECT      O      1 C
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 O2
CONECT      H12    1 C12
END   
HET    EYP             34
HETNAM     EYP 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipr
HETNAM   2 EYP opanoic acid
FORMUL      EYP    C14 H12 N2 O4 S2

RESIDUE   EYQ     65
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   N4   H4
CONECT      C5     3 N4   N6   N31
CONECT      C7     3 C2   C8   N6
CONECT      C8     3 C7   C9   C13
CONECT      N10    3 C12  C9   H5
CONECT      C12    3 N10  C17  C13
CONECT      C15    3 C16  C14  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C12  C16  N18
CONECT      C19    3 O20  C21  N18
CONECT      O20    1 C19
CONECT      C21    4 C19  C23  N24  H8
CONECT      C23    4 C21  H9   H10  H11
CONECT      C30    4 N27  H12  H13  H14
CONECT      C32    3 C34  N31  O33
CONECT      C34    4 C32  C35  C36  H15
CONECT      C35    4 C34  C36  H16  H17
CONECT      C36    4 C34  C35  H18  H19
CONECT      N4     2 C3   C5
CONECT      N6     2 C5   C7
CONECT      C9     3 C8   N10  H20
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C15  C13  H21
CONECT      N18    3 C17  C19  H22
CONECT      N24    3 C21  C25  C29
CONECT      C25    4 N24  C26  H24  H25
CONECT      C26    4 C25  N27  H26  H27
CONECT      N27    3 C30  C26  C28
CONECT      C28    4 N27  C29  H29  H30
CONECT      C29    4 N24  C28  H31  H32
CONECT      N31    3 C5   C32  H33
CONECT      O33    1 C32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N10
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C21
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C34
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C36
CONECT      H19    1 C36
CONECT      H20    1 C9
CONECT      H21    1 C14
CONECT      H22    1 N18
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 N31
END   
HET    EYQ             65
HETNAM     EYQ ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl
HETNAM   2 EYQ )propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclo
HETNAM   3 EYQ propanecarboxamide
FORMUL      EYQ    C25 H31 N7 O2

RESIDUE   EYR    108
CONECT      C48    4 C49  H1   H2   H3
CONECT      C49    4 C48  C50  H4   H5
CONECT      C50    4 C49  C51  C52  H6
CONECT      C51    4 C50  H7   H8   H9
CONECT      C52    4 C50  C53  H10  H11
CONECT      C53    4 C52  C54  H12  H13
CONECT      C54    3 C53  C55  H14
CONECT      C55    3 C54  C56  C57
CONECT      C56    4 C55  H15  H16  H17
CONECT      C57    4 C55  C58  H18  H19
CONECT      C58    4 C57  C59  H20  H21
CONECT      C59    3 C58  C60  H22
CONECT      C60    3 C59  C61  C62
CONECT      C61    4 C60  H23  H24  H25
CONECT      C62    4 C60  C63  H26  H27
CONECT      C63    4 C62  C64  H28  H29
CONECT      C64    3 C63  C65  H30
CONECT      C65    3 C64  C66  C67
CONECT      C66    4 C65  H31  H32  H33
CONECT      C67    4 C65  C68  H34  H35
CONECT      C68    4 C67  C69  H36  H37
CONECT      C69    3 C68  C70  H38
CONECT      C70    3 C69  C71  C72
CONECT      C71    4 C70  H39  H40  H41
CONECT      C72    4 C70  C73  H42  H43
CONECT      C73    4 C72  C74  H44  H45
CONECT      C74    3 C73  C75  H46
CONECT      C75    3 C74  C76  C77
CONECT      C76    4 C75  H47  H48  H49
CONECT      C77    4 C75  C78  H50  H51
CONECT      C78    4 C77  C79  H52  H53
CONECT      C79    3 C78  C80  H54
CONECT      C80    3 C79  C81  C82
CONECT      C81    4 C80  H55  H56  H57
CONECT      C82    4 C80  C83  H58  H59
CONECT      C83    4 C82  C84  H60  H61
CONECT      C84    3 C83  C85  H62
CONECT      C85    3 C84  C86  C87
CONECT      C86    4 C85  H63  H64  H65
CONECT      C87    4 C85  H66  H67  H68
CONECT      H1     1 C48
CONECT      H2     1 C48
CONECT      H3     1 C48
CONECT      H4     1 C49
CONECT      H5     1 C49
CONECT      H6     1 C50
CONECT      H7     1 C51
CONECT      H8     1 C51
CONECT      H9     1 C51
CONECT      H10    1 C52
CONECT      H11    1 C52
CONECT      H12    1 C53
CONECT      H13    1 C53
CONECT      H14    1 C54
CONECT      H15    1 C56
CONECT      H16    1 C56
CONECT      H17    1 C56
CONECT      H18    1 C57
CONECT      H19    1 C57
CONECT      H20    1 C58
CONECT      H21    1 C58
CONECT      H22    1 C59
CONECT      H23    1 C61
CONECT      H24    1 C61
CONECT      H25    1 C61
CONECT      H26    1 C62
CONECT      H27    1 C62
CONECT      H28    1 C63
CONECT      H29    1 C63
CONECT      H30    1 C64
CONECT      H31    1 C66
CONECT      H32    1 C66
CONECT      H33    1 C66
CONECT      H34    1 C67
CONECT      H35    1 C67
CONECT      H36    1 C68
CONECT      H37    1 C68
CONECT      H38    1 C69
CONECT      H39    1 C71
CONECT      H40    1 C71
CONECT      H41    1 C71
CONECT      H42    1 C72
CONECT      H43    1 C72
CONECT      H44    1 C73
CONECT      H45    1 C73
CONECT      H46    1 C74
CONECT      H47    1 C76
CONECT      H48    1 C76
CONECT      H49    1 C76
CONECT      H50    1 C77
CONECT      H51    1 C77
CONECT      H52    1 C78
CONECT      H53    1 C78
CONECT      H54    1 C79
CONECT      H55    1 C81
CONECT      H56    1 C81
CONECT      H57    1 C81
CONECT      H58    1 C82
CONECT      H59    1 C82
CONECT      H60    1 C83
CONECT      H61    1 C83
CONECT      H62    1 C84
CONECT      H63    1 C86
CONECT      H64    1 C86
CONECT      H65    1 C86
CONECT      H66    1 C87
CONECT      H67    1 C87
CONECT      H68    1 C87
END   
HET    EYR            108
HETNAM     EYR (6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,1
HETNAM   2 EYR 0,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,
HETNAM   3 EYR 26-heptaene
FORMUL      EYR    C40 H68

RESIDUE   EYS     15
CONECT      N      4 CA   H3   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SE     2 SG   HE
CONECT      SG     2 CB   SE
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      H3     1 N
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 SE
CONECT      HC     1 C
END   
HET    EYS             15
HETNAM     EYS S-SELANYLCYSTEINAL
FORMUL      EYS    C3 H8 N1 O1 S1 Se1 1+

RESIDUE   EYV     20
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     3 C1   S    N
CONECT      C3     3 C4   C8   N
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   S
CONECT      O1     2 C    H7
CONECT      C      3 C1   O1   O
CONECT      O      1 C
CONECT      S      2 C2   C8
CONECT      N      2 C2   C3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 O1
END   
HET    EYV             20
HETNAM     EYV (1,3-benzothiazol-2-yl)acetic acid
FORMUL      EYV    C9 H7 N1 O2 S1

RESIDUE   EYW     45
CONECT      C1     4 C12  C15  N12  H1
CONECT      C2     4 C4   C7   S1   H2
CONECT      C3     3 O3   N1   N2
CONECT      C4     4 C2   C5   N2   H3
CONECT      C5     4 C4   C6   N1   H4
CONECT      C6     4 C5   S1   H5   H6
CONECT      C7     4 C2   C8   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C11    3 C10  O11  N12
CONECT      C12    4 C1   C13  H11  H12
CONECT      C15    4 C1   N14  H13  H14
CONECT      O3     1 C3
CONECT      N1     3 C3   C5   H15
CONECT      N2     3 C3   C4   H16
CONECT      S1     2 C2   C6
CONECT      C8     4 C7   C9   H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      O11    1 C11
CONECT      N12    3 C1   C11  H21
CONECT      C13    4 C12  N14  H22  H23
CONECT      N14    3 C15  C13  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N1
CONECT      H16    1 N2
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 N12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 N14
END   
HET    EYW             45
HETNAM     EYW 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a
HETNAM   2 EYW },4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[
HETNAM   3 EYW (3~{R})-pyrrolidin-3-yl]pentanamide
FORMUL      EYW    C14 H24 N4 O2 S1

RESIDUE   EYY     26
CONECT      C1     4 C2   C    H1   H2
CONECT      O1     2 C    H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C6   C10  N
CONECT      C      3 C1   O1   O
CONECT      O      1 C
CONECT      N      2 C3   C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
END   
HET    EYY             26
HETNAM     EYY 3-(quinolin-2-yl)propanoic acid
FORMUL      EYY    C12 H11 N1 O2

RESIDUE   EYZ     46
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAD  H6   H7
CONECT      CAD    4 CB   CAE  H8   H9
CONECT      CAE    4 CAD  CAF  H10  H11
CONECT      CAF    4 CAE  NAG  H12  H13
CONECT      NAG    3 CAF  CAL  H14
CONECT      CAL    3 NAG  OAK  CAJ
CONECT      OAK    1 CAL
CONECT      CAJ    4 CAL  CAM  H15  H16
CONECT      CAM    4 CAJ  CAN  SAQ  H17
CONECT      CAN    3 CAM  OAP  OAO
CONECT      OAP    1 CAN
CONECT      OAO    2 CAN  H18
CONECT      SAQ    2 CAM  CAR
CONECT      CAR    3 SAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  H19
CONECT      CAT    3 CAS  CAU  H20
CONECT      CAU    3 CAT  CAV  H21
CONECT      CAV    3 CAU  CAW  H22
CONECT      CAW    3 CAR  CAV  H23
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 NAG
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAM
CONECT      H18    1 OAO
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAV
CONECT      H23    1 CAW
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    EYZ             46
HETNAM     EYZ (2~{S})-2-azanyl-6-[[(3~{R})-4-oxidanyl-4-oxidanylidene
HETNAM   2 EYZ -3-phenylsulfanyl-butanoyl]amino]hexanoic acid
FORMUL      EYZ    C16 H22 N2 O5 S1

RESIDUE   EZ1     25
CONECT      C7     3 C6   C8   H1
CONECT      C13    3 C14  C8   H2
CONECT      C6     3 C7   C5   H3
CONECT      C14    3 C13  C5   H4
CONECT      C8     3 C7   C13  S9
CONECT      C5     3 C6   C14  SE4
CONECT      C1     3 C2   H5   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     4 C2   SE4  H8   H9
CONECT      N11    3 S9   H10  H11
CONECT      O10    1 S9
CONECT      O12    1 S9
CONECT      S9     4 C8   N11  O10  O12
CONECT      SE4    2 C5   C3
CONECT      H1     1 C7
CONECT      H2     1 C13
CONECT      H3     1 C6
CONECT      H4     1 C14
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 N11
CONECT      H11    1 N11
END   
HET    EZ1             25
HETNAM     EZ1 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
FORMUL      EZ1    C9 H11 N1 O2 S1 Se1

RESIDUE   EZ2     50
CONECT      CAA    4 CBB  H1   H2   H3
CONECT      CAD    3 CAE  CAK  H4
CONECT      CAE    3 CAD  CAL  H5
CONECT      CAF    3 CAM  NAQ  H6
CONECT      CAG    3 CAI  CAV  H7
CONECT      CAH    3 CAJ  CAV  H8
CONECT      CAI    3 CAG  CAW  H9
CONECT      CAJ    3 CAH  CAW  H10
CONECT      CAK    3 CAD  CAZ  H11
CONECT      CAL    3 CAE  CBA  H12
CONECT      CAM    3 CAF  NBC  H13
CONECT      CAN    3 NAQ  NBC  H14
CONECT      CAO    4 CAP  CAU  H15  H16
CONECT      CAP    4 CAO  CAX  H17  H18
CONECT      CAU    3 CAO  NAS  OAB
CONECT      CAV    3 CAG  CAH  CBB
CONECT      CAW    3 CAI  CAJ  NBC
CONECT      CAX    3 CAP  NAR  NAT
CONECT      CAY    3 CBA  NAT  OAC
CONECT      CAZ    3 CAK  CBA  NAR
CONECT      CBA    3 CAL  CAY  CAZ
CONECT      CBB    4 CAA  CAV  NAS  H19
CONECT      NAQ    2 CAF  CAN
CONECT      NAR    3 CAX  CAZ  H20
CONECT      NAS    3 CAU  CBB  H21
CONECT      NAT    2 CAX  CAY
CONECT      NBC    3 CAM  CAN  CAW
CONECT      OAB    1 CAU
CONECT      OAC    1 CAY
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAN
CONECT      H15    1 CAO
CONECT      H16    1 CAO
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CBB
CONECT      H20    1 NAR
CONECT      H21    1 NAS
END   
HET    EZ2             50
HETNAM     EZ2 ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxid
HETNAM   2 EZ2 anylidene-1~{H}-quinazolin-2-yl)propanamide
FORMUL      EZ2    C22 H21 N5 O2

RESIDUE   EZ3     42
CONECT      C4     4 C5   C3   O3   H1
CONECT      C5     4 C4   C6   O1   H2
CONECT      C6     4 C5   C7   O2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   H6   H7
CONECT      C10    4 C11  C9   O2   H8
CONECT      C13    3 C14  C2   H9
CONECT      C15    3 C    C14  H10
CONECT      C      3 C15  O    C1
CONECT      O      2 C    H11
CONECT      C1     3 C    C12  C2
CONECT      C11    4 C10  H12  H13  H14
CONECT      C12    3 C1   O3   O4
CONECT      C14    3 C13  C15  O5
CONECT      C2     3 C13  C1   C3
CONECT      C3     4 C4   C2   H15  H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      O1     2 C5   H19
CONECT      O2     2 C6   C10
CONECT      O3     2 C4   C12
CONECT      O4     1 C12
CONECT      O5     2 C14  H20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 O1
CONECT      H20    1 O5
END   
HET    EZ3             42
HETNAM     EZ3 (3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl
HETNAM   2 EZ3 ]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
FORMUL      EZ3    C16 H20 O6

RESIDUE   EZ4     21
CONECT      OAA    2 CAG HOAA
CONECT      OAB    2 CAH HOAB
CONECT      OAC    1 NAD
CONECT      NAD    2 OAC  CAE
CONECT      CAE    3 NAD  CAF  OAK
CONECT      CAF    4 CAE  CAG  OAL  HAF
CONECT      CAG    4 OAA  CAF  CAH  HAG
CONECT      CAH    4 OAB  CAG  CAI  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI HOAJ
CONECT      OAK    1 CAE
CONECT      OAL    2 CAF HOAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HOAJ    1 OAJ
CONECT     HOAL    1 OAL
END   
HET    EZ4             21
HETNAM     EZ4 (2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide
FORMUL      EZ4    C5 H9 N1 O6

RESIDUE   EZ5    100
CONECT      C01    4 O02 H011 H013 H012
CONECT      C03    4 C04  O02 H031 H032
CONECT      C04    4 C03  C05  C37 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08  C37 H071
CONECT      C08    4 C07  C09  C10 H081
CONECT      C09    4 C08 H091 H092 H093
CONECT      C10    4 C08  C12  O11 H101
CONECT      C12    4 C10  C30  O13 H121
CONECT      C14    4 C28  O13  O15 H141
CONECT      C16    4 C17  C24  O15 H161
CONECT      C17    4 C16  O18 H171 H172
CONECT      C19    4 C20  C21  C22  O18
CONECT      C20    4 C19 H202 H201 H203
CONECT      C21    4 C19 H212 H213 H211
CONECT      C22    3 C19  C23 H221
CONECT      C23    3 C22 H231 H232
CONECT      C24    4 C16  C26  O25 H241
CONECT      C26    4 C24  C28  O27 H261
CONECT      C28    4 C14  C26  O29 H281
CONECT      C30    3 C12  C31  C34
CONECT      C31    3 C30  C32  C39
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34  O38 H331
CONECT      C34    4 C30  C33  C35  C36
CONECT      C35    4 C34 H353 H352 H351
CONECT      C36    3 C34  C37 H361
CONECT      C37    3 C04  C07  C36
CONECT      C39    4 C31  C40  C41 H391
CONECT      C40    4 C39 H401 H403 H402
CONECT      C41    4 C39  N42 H411 H412
CONECT      C43    3 C44  N42  O45
CONECT      C44    4 C43 H441 H443 H442
CONECT      N42    3 C41  C43 H421
CONECT      O02    2 C01  C03
CONECT      O11    2 C10 H111
CONECT      O13    2 C12  C14
CONECT      O15    2 C14  C16
CONECT      O18    2 C17  C19
CONECT      O25    2 C24 H251
CONECT      O27    2 C26 H271
CONECT      O29    2 C28 H291
CONECT      O38    2 C33 H381
CONECT      O45    1 C43
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H203    1 C20
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H441    1 C44
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H421    1 N42
CONECT     H111    1 O11
CONECT     H251    1 O25
CONECT     H271    1 O27
CONECT     H291    1 O29
CONECT     H381    1 O38
END   
HET    EZ5            100
HETNAM     EZ5 ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},
HETNAM   2 EZ5 11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{
HETNAM   3 EZ5 S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxy
HETNAM   4 EZ5 methyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxida
HETNAM   5 EZ5 nyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]prop
HETNAM   6 EZ5 yl]ethanamide
FORMUL      EZ5    C34 H55 N1 O10

RESIDUE   EZ6     54
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  C04  C08
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  F37
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C03  C07  N09
CONECT      N09    3 C08  C10  H7
CONECT      C10    3 N09  C11  N15
CONECT      C11    3 C07  C10  C12
CONECT      C12    3 C11  C13  N28
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  N15  H8
CONECT      N15    2 C10  C14
CONECT      C16    3 C13  C17  C21
CONECT      C17    3 C16  N18  H9
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C22
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  H10
CONECT      C22    4 C19  C23  C24  C25
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C22  C23  H13  H14
CONECT      C25    3 C22  O26  O27
CONECT      O26    2 C25  H15
CONECT      O27    1 C25
CONECT      N28    3 C12  C29  N32
CONECT      C29    3 N28  C30  H16
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  N32  C33
CONECT      N32    2 N28  C31
CONECT      C33    4 C31  F34  F35  F36
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      F36    1 C33
CONECT      F37    1 C05
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 N09
CONECT      H8     1 C14
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 O26
CONECT      H16    1 C29
CONECT      H17    1 C30
END   
HET    EZ6             54
HETNAM     EZ6 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl
HETNAM   2 EZ6 )pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-y
HETNAM   3 EZ6 l]cyclopropane-1-carboxylic acid
FORMUL      EZ6    C24 H17 F4 N7 O2

RESIDUE   EZ7     67
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C11  H2
CONECT      C11    3 C4   C12  N10
CONECT      C12    3 C11  C1   O13
CONECT      C16    3 C17  C15  H3
CONECT      C18    3 C19  C17  H4
CONECT      C19    3 C18  N14  C23
CONECT      C60    4 C58  H5   H6   H7
CONECT      C58    3 C60  O59  N7
CONECT      O59    1 C58
CONECT      N7     3 C3   C58  H8
CONECT      C1     3 C2   C12  H9
CONECT      O13    2 C12  C9
CONECT      N10    2 C11  C9
CONECT      C9     3 O13  N10  C17
CONECT      C17    3 C16  C18  C9
CONECT      C15    3 C16  N14  H10
CONECT      N14    2 C19  C15
CONECT      C23    3 C19  O24  N27
CONECT      O24    1 C23
CONECT      N27    3 C23  C28  C26
CONECT      C28    4 N27  C29  H11  H12
CONECT      C29    4 C28  N30  H13  H14
CONECT      C26    4 N27  C25  H15  H16
CONECT      C25    4 C26  N30  H17  H18
CONECT      N30    3 C29  C25  C40
CONECT      C40    4 N30  C52  C44  H20
CONECT      C52    3 C40  N56  N53
CONECT      N56    2 C52  N55
CONECT      N53    2 C52  N54
CONECT      N54    2 N53  N55
CONECT      N55    3 N56  N54  C57
CONECT      C57    4 N55  H21  H22  H23
CONECT      C44    3 C40  C43  C45
CONECT      C43    3 C44  C42  H24
CONECT      C42    3 C43  C41  H25
CONECT      C41    3 C42  C46  H26
CONECT      C46    3 C41  C45  H27
CONECT      C45    3 C44  C46  H28
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C60
CONECT      H6     1 C60
CONECT      H7     1 C60
CONECT      H8     1 N7
CONECT      H9     1 C1
CONECT      H10    1 C15
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H20    1 C40
CONECT      H21    1 C57
CONECT      H22    1 C57
CONECT      H23    1 C57
CONECT      H24    1 C43
CONECT      H25    1 C42
CONECT      H26    1 C41
CONECT      H27    1 C46
CONECT      H28    1 C45
END   
HET    EZ7             67
HETNAM     EZ7 N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)meth
HETNAM   2 EZ7 yl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5
HETNAM   3 EZ7 -yl]acetamide
FORMUL      EZ7    C28 H27 N9 O3

RESIDUE   EZ8    100
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      N2     3 C2   CAR  NBD
CONECT      C3     4 C4   O3   C2   H5
CONECT      CAP    3 CAL  CBO  H6
CONECT      CAL    3 CAP  CBM  H7
CONECT      CBM    3 CAL  CAV  CAM
CONECT      CAV    4 CBM  OAE  H8   H9
CONECT      OAE    2 CAV  H10
CONECT      CAM    3 CBM  CAQ  H11
CONECT      CAQ    3 CAM  CBO  H12
CONECT      CBO    3 CAP  CAQ  CAZ
CONECT      CAZ    4 CBO  NBF  H13  H14
CONECT      NBF    3 CAZ  CBK  H15
CONECT      CBK    3 NBF  OAC  CBW
CONECT      OAC    1 CBK
CONECT      CBW    4 CBK  CBB  CBV  H16
CONECT      CBB    4 CBW  CBU  H17  H18
CONECT      CBV    4 CBW  CBJ  CBA  H19
CONECT      CBJ    3 CBV  OAB  NBE
CONECT      OAB    1 CBJ
CONECT      NBE    3 CBJ  CAY  H20
CONECT      CAY    4 NBE  CBN  H21  H22
CONECT      CBN    3 CAY  CAN  CAO
CONECT      CAN    3 CBN  CAJ  H23
CONECT      CAJ    3 CAN  CBL  H24
CONECT      CBL    3 CAJ  CAU  CAK
CONECT      CAU    4 CBL  OAD  H25  H26
CONECT      OAD    2 CAU  H27
CONECT      CAK    3 CBL  CAO  H28
CONECT      CAO    3 CBN  CAK  H29
CONECT      CBA    4 CBV  CBT  H30  H31
CONECT      CBT    4 CBA  OBG  CBU  H32
CONECT      OBG    2 CBT  CAX
CONECT      CAX    4 OBG  CAT  H33  H34
CONECT      CAT    4 CAX  CL1  H35  H36
CONECT      CL1    1 CAT
CONECT      CBU    4 CBB  CBT  O1   H37
CONECT      O1     2 CBU  C1
CONECT      C1     4 O1   O5   C2   H38
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H39
CONECT      O4     2 C4   H40
CONECT      O3     2 C3   H41
CONECT      C2     4 N2   C3   C1   H42
CONECT      CAR    3 N2   CBP  H43
CONECT      NBD    2 N2   NBC
CONECT      NBC    2 NBD  CBP
CONECT      CBP    3 CAR  NBC  CAS
CONECT      CAS    4 CBP  NAA  H44  H45
CONECT      NAA    4 CAS  H46  H47  H48
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAP
CONECT      H7     1 CAL
CONECT      H8     1 CAV
CONECT      H9     1 CAV
CONECT      H10    1 OAE
CONECT      H11    1 CAM
CONECT      H12    1 CAQ
CONECT      H13    1 CAZ
CONECT      H14    1 CAZ
CONECT      H15    1 NBF
CONECT      H16    1 CBW
CONECT      H17    1 CBB
CONECT      H18    1 CBB
CONECT      H19    1 CBV
CONECT      H20    1 NBE
CONECT      H21    1 CAY
CONECT      H22    1 CAY
CONECT      H23    1 CAN
CONECT      H24    1 CAJ
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 OAD
CONECT      H28    1 CAK
CONECT      H29    1 CAO
CONECT      H30    1 CBA
CONECT      H31    1 CBA
CONECT      H32    1 CBT
CONECT      H33    1 CAX
CONECT      H34    1 CAX
CONECT      H35    1 CAT
CONECT      H36    1 CAT
CONECT      H37    1 CBU
CONECT      H38    1 C1
CONECT      H39    1 O6
CONECT      H40    1 O4
CONECT      H41    1 O3
CONECT      H42    1 C2
CONECT      H43    1 CAR
CONECT      H44    1 CAS
CONECT      H45    1 CAS
CONECT      H46    1 NAA
CONECT      H47    1 NAA
CONECT      H48    1 NAA
END   
HET    EZ8            100
HETNAM     EZ8 [1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{
HETNAM   2 EZ8 S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethy
HETNAM   3 EZ8 l)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethy
HETNAM   4 EZ8 l)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methy
HETNAM   5 EZ8 lazanium
FORMUL      EZ8    C35 H48 Cl1 N6 O10 1+

RESIDUE   EZ9     63
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N03  H4   H5
CONECT      N03    3 C02  C04  H6
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  C07  F40
CONECT      C07    3 C06  C08  H8
CONECT      C08    3 C07  C09  C12
CONECT      C09    3 C04  C08  N10
CONECT      N10    3 C09  C11  H9
CONECT      C11    3 N10  C12  N16
CONECT      C12    3 C08  C11  C13
CONECT      C13    3 C12  C14  N31
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  N16  H10
CONECT      N16    2 C11  C15
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  N19  H11
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  O23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H12
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25  H13  H14
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25  H15  H16  H17
CONECT      C27    4 C25  H18  H19  H20
CONECT      C28    3 C25  O29  O30
CONECT      O29    2 C28  H21
CONECT      O30    1 C28
CONECT      N31    3 C13  C32  N35
CONECT      C32    3 N31  C33  H22
CONECT      C33    3 C32  C34  H23
CONECT      C34    3 C33  N35  C36
CONECT      N35    2 N31  C34
CONECT      C36    4 C34  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      F40    1 C06
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 N03
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 N10
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 O29
CONECT      H22    1 C32
CONECT      H23    1 C33
END   
HET    EZ9             63
HETNAM     EZ9 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)
HETNAM   2 EZ9 pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl
HETNAM   3 EZ9 ]oxy-2,2-dimethyl-propanoic acid
FORMUL      EZ9    C26 H23 F4 N7 O3

RESIDUE   EZA    107
CONECT      C8     4 N1   C9   C16  H1
CONECT      C5     3 C6   C4   H2
CONECT      C6     3 C5   C7   H3
CONECT      N6     3 C35  C38  C39
CONECT      N1     3 C8   C7   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      N3     3 C20  C24  C25
CONECT      C4     4 C5   C3   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  F1   C13
CONECT      F1     1 C12
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  F2   C15
CONECT      F2     1 C14
CONECT      C15    3 C10  C14  H18
CONECT      C16    3 C8   O2   N2
CONECT      O2     1 C16
CONECT      N2     3 C16  C17  H19
CONECT      C17    4 N2   C18  C39  H20
CONECT      C18    4 C17  O3   H21  H22
CONECT      O3     2 C18  C19
CONECT      C19    3 O3   O4   C20
CONECT      O4     1 C19
CONECT      C20    4 N3   C19  C21  H23
CONECT      C21    4 C20  C22  H24  H25
CONECT      C22    4 C21  C23  C24  H26
CONECT      C23    4 C22  H27  H28  H29
CONECT      C24    4 N3   C22  H30  H31
CONECT      C25    3 N3   O5   C26
CONECT      O5     1 C25
CONECT      C26    4 C25  C27  N4   H32
CONECT      C27    4 C26  H33  H34  H35
CONECT      N4     3 C26  C28  H36
CONECT      C28    3 N4   O6   C29
CONECT      O6     1 C28
CONECT      C29    4 C28  C30  N5   H37
CONECT      C30    4 C29  C31  H38  H39
CONECT      C31    4 C30  C32  H40  H41
CONECT      C32    4 C31  C33  H42  H43
CONECT      C33    4 C32  N5   H44  H45
CONECT      N5     3 C29  C33  C34
CONECT      C34    3 N5   O7   C35
CONECT      O7     1 C34
CONECT      C35    4 N6   C34  C36  H46
CONECT      C36    4 C35  C37  H47  H48
CONECT      C37    4 C36  C38  H49  H50
CONECT      C38    4 N6   C37  H51  H52
CONECT      C39    3 N6   C17  O8
CONECT      O8     1 C39
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 N2
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C26
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 N4
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C33
CONECT      H45    1 C33
CONECT      H46    1 C35
CONECT      H47    1 C36
CONECT      H48    1 C36
CONECT      H49    1 C37
CONECT      H50    1 C37
CONECT      H51    1 C38
CONECT      H52    1 C38
END   
HET    EZA            107
HETNAM     EZA N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,2
HETNAM   2 EZA 0,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]d
HETNAM   3 EZA ipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohex
HETNAM   4 EZA adecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L
HETNAM   5 EZA -phenylalaninamide
FORMUL      EZA    C39 H52 F2 N6 O8

RESIDUE   EZB     35
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C13
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  N11
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  N09  O12
CONECT      C10    3 N09  N11 H101
CONECT      C13    3 C03  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  N22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  N22 H211
CONECT      N09    3 C08  C10 H091
CONECT      N11    2 C06  C10
CONECT      N22    2 C17  C21
CONECT      O12    1 C08
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H101    1 C10
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H091    1 N09
END   
HET    EZB             35
HETNAM     EZB 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one
FORMUL      EZB    C18 H13 N3 O1

RESIDUE   EZC     50
CONECT      C10    4 C08  C14  H1   H2
CONECT      C13    4 C09  C14  H3   H4
CONECT      C15    3 C17  C07  O03
CONECT      C17    3 C15  C21  C16
CONECT      C20    4 C24  C18  H5   H6
CONECT      C21    3 C17  C23  CL1
CONECT      C22    3 C19  C23  O04
CONECT      C24    4 C20  H7   H8   H9
CONECT      C26    3 C25  O05  O06
CONECT      C07    4 C15  C08  C11  C12
CONECT      C08    4 C10  C07  C09  H10
CONECT      C09    4 C13  C08  H11  H12
CONECT      C11    4 C07  C16  H13  H14
CONECT      C12    4 C07  C18  H15  H16
CONECT      C14    4 C10  C13  H17  H18
CONECT      C16    3 C17  C11  C19
CONECT      C18    4 C20  C12  H19  H20
CONECT      C19    3 C22  C16  H21
CONECT      C23    3 C21  C22  CL2
CONECT      C25    4 C26  O04  H22  H23
CONECT      O03    1 C15
CONECT      O04    2 C22  C25
CONECT      O05    1 C26
CONECT      O06    2 C26  H24
CONECT      CL1    1 C21
CONECT      CL2    1 C23
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 O06
END   
HET    EZC             50
HETNAM     EZC 2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-
HETNAM   2 EZC oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
FORMUL      EZC    C20 H24 Cl2 O4

RESIDUE   EZE     30
CONECT      C4     3 C5   C3   H21
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   H22
CONECT      C7     3 C6   C8   H23
CONECT      C8     3 C7   C15  C9
CONECT      C10    3 C9   O11  C12
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C8   C13  H28
CONECT      O1     2 C2   H19
CONECT      C2     3 O1   C3   C18
CONECT      C3     3 C4   C2   H20
CONECT      C9     3 C8   C10  H24
CONECT      O11    2 C10  H25
CONECT      C12    3 C10  C13  H26
CONECT      O14    2 C13  H27
CONECT      C16    3 C5   O17  C18
CONECT      O17    2 C16  H29
CONECT      C18    3 C2   C16  H30
CONECT      H21    1 C4
CONECT      H22    1 C6
CONECT      H23    1 C7
CONECT      H28    1 C15
CONECT      H19    1 O1
CONECT      H20    1 C3
CONECT      H24    1 C9
CONECT      H25    1 O11
CONECT      H26    1 C12
CONECT      H27    1 O14
CONECT      H29    1 O17
CONECT      H30    1 C18
END   
HET    EZE             30
HETNAM     EZE trans-oxyresveratrol
FORMUL      EZE    C14 H12 O4

RESIDUE   EZF     70
CONECT      C10    3 C28  C09  H1
CONECT      C13    3 C14  C18  H2
CONECT      C15    3 C12  C14  C16
CONECT      C17    3 C16  C18  CL1
CONECT      C20    4 C21  C26  H3   H4
CONECT      C21    4 C20  N22  H5   H6
CONECT      C24    4 C26  C23  H7   H8
CONECT      C26    4 C20  C24  C27  O25
CONECT      C28    3 C10  C06  C38
CONECT      C01    4 O02  H9   H10  H11
CONECT      C05    4 C08  N04  H12  H13
CONECT      C06    3 C28  C07  H14
CONECT      C07    3 C06  C08  H15
CONECT      C08    3 C05  C07  C09
CONECT      C09    3 C10  C08  H16
CONECT      C12    3 C15  O02  O03
CONECT      C14    3 C13  C15  H17
CONECT      C16    3 C15  C17  H18
CONECT      C18    3 C13  C17  C19
CONECT      C19    4 C18  N22  H19  H20
CONECT      C23    4 C24  N22  H21  H22
CONECT      C27    4 C26  N29  H23  H24
CONECT      C30    3 N29  N32  H25
CONECT      C31    4 N39  H26  H27  H28
CONECT      C34    3 C36  N29  O33
CONECT      C36    3 C34  C37  N35
CONECT      C37    3 C36  C38  N32
CONECT      C38    3 C28  C37  N39
CONECT      N04    3 C05  H29  H30
CONECT      N22    3 C21  C19  C23
CONECT      N29    3 C27  C30  C34
CONECT      N32    2 C30  C37
CONECT      N35    2 C36  N39
CONECT      N39    3 C31  C38  N35
CONECT      O02    2 C01  C12
CONECT      O03    1 C12
CONECT      O25    2 C26  H33
CONECT      O33    1 C34
CONECT      CL1    1 C17
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C09
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 N04
CONECT      H30    1 N04
CONECT      H33    1 O25
END   
HET    EZF             70
HETNAM     EZF methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxi
HETNAM   2 EZF danylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxid
HETNAM   3 EZF anyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
FORMUL      EZF    C28 H31 Cl1 N6 O4

RESIDUE   EZG     44
CONECT      CG     3 CB   CD2  ND1
CONECT      CB     4 CG   CA   H1   H2
CONECT      CA     4 CB   C    N    H3
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      N      3 CA   H4   H5
CONECT      CAG    3 CAI  CAT  H7
CONECT      CAI    3 CAG  CAU  H8
CONECT      CAU    3 CAI  NAY  CAJ
CONECT      NAY    3 CAU  OAF  OAC
CONECT      OAF    1 NAY
CONECT      OAC    1 NAY
CONECT      CAJ    3 CAU  CAH  H9
CONECT      CAH    3 CAJ  CAT  H10
CONECT      CAT    3 CAG  CAH  CAW
CONECT      CAW    4 CAT  OAE  CAX  H11
CONECT      OAE    2 CAW  H12
CONECT      CAX    4 CAW  CAM  NAP  H13
CONECT      CAM    4 CAX  OAD  H14  H15
CONECT      OAD    2 CAM  H16
CONECT      NAP    3 C    CAX  H17
CONECT      CD2    3 CG   NE2  H18
CONECT      NE2    3 CD2  CE1  H19
CONECT      CE1    3 NE2  ND1  H20
CONECT      ND1    2 CG   CE1
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CAG
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAW
CONECT      H12    1 OAE
CONECT      H13    1 CAX
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 OAD
CONECT      H17    1 NAP
CONECT      H18    1 CD2
CONECT      H19    1 NE2
CONECT      H20    1 CE1
END   
HET    EZG             44
HETNAM     EZG N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-
HETNAM   2 EZG L-histidinamide
FORMUL      EZG    C15 H19 N5 O5

RESIDUE   EZH     30
CONECT      C4     3 C5   C3   H21
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   H22
CONECT      C7     3 C6   C8   H23
CONECT      C8     3 C7   C15  C9
CONECT      C10    3 C9   O11  C12
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C8   C13  H28
CONECT      O1     2 C2   H19
CONECT      C2     3 O1   C3   C18
CONECT      C3     3 C4   C2   H20
CONECT      C9     3 C8   C10  H24
CONECT      O11    2 C10  H25
CONECT      C12    3 C10  C13  H26
CONECT      O14    2 C13  H27
CONECT      C16    3 C5   O17  C18
CONECT      O17    2 C16  H29
CONECT      C18    3 C2   C16  H30
CONECT      H21    1 C4
CONECT      H22    1 C6
CONECT      H23    1 C7
CONECT      H28    1 C15
CONECT      H19    1 O1
CONECT      H20    1 C3
CONECT      H24    1 C9
CONECT      H25    1 O11
CONECT      H26    1 C12
CONECT      H27    1 O14
CONECT      H29    1 O17
CONECT      H30    1 C18
END   
HET    EZH             30
HETNAM     EZH cis-oxyresveratrol
FORMUL      EZH    C14 H12 O4

RESIDUE   EZK     50
CONECT      N1     3 C2   C3   H1
CONECT      N3     3 C10  C11  H3
CONECT      C4     3 C5   C9   N7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 N3   C7   O1
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 C14  C16  CL1
CONECT      C17    3 N4   N5   N6
CONECT      C1     4 C2   N2   H8   H9
CONECT      C2     4 N1   C1   H10  H11
CONECT      C3     3 N1   N2   N7
CONECT      N2     3 C1   C3   H13
CONECT      C9     3 C4   C8   H15
CONECT      C11    3 N3   C12  C16
CONECT      O1     1 C10
CONECT      C12    3 C13  C11  H16
CONECT      C14    3 C13  C15  N4
CONECT      C16    3 C15  C11  H17
CONECT      N4     3 C17  C14  H12
CONECT      N5     3 C17  C18  H18
CONECT      C18    4 N5   C19  H19  H20
CONECT      C19    4 C18  N6   H21  H22
CONECT      N6     3 C17  C19  H23
CONECT      CL1    1 C15
CONECT      N7     3 C4   C3   H2
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C13
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H13    1 N2
CONECT      H15    1 C9
CONECT      H16    1 C12
CONECT      H17    1 C16
CONECT      H18    1 N5
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 N6
CONECT      H2     1 N7
CONECT      H12    1 N4
END   
HET    EZK             50
HETNAM     EZK [4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phen
HETNAM   2 EZK yl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium
FORMUL      EZK    C19 H22 Cl1 N7 O1 2+

RESIDUE   EZL     26
CONECT      N1     3 S1   HN1 HN1A
CONECT      C2     3 C3   N2   C7
CONECT      C3     3 C2   C4   S2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O3
CONECT      C8     4 O3   C9   H8   H8A
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S1     4 N1   O1   O2   C1
CONECT      C1     3 S1   N2   S2
CONECT      N2     2 C2   C1
CONECT      S2     2 C3   C1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O3     2 C5   C8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    EZL             26
HETSYN     EZL Ethoxzolamide
HETNAM     EZL 6-ethoxy-1,3-benzothiazole-2-sulfonamide
FORMUL      EZL    C9 H10 N2 O3 S2

RESIDUE   EZM     48
CONECT      CAG    3 CAI  CAT  H1
CONECT      CAI    3 CAG  CAU  H2
CONECT      CAU    3 CAI  NAY  CAJ
CONECT      NAY    3 CAU  OAF  OAC
CONECT      OAF    1 NAY
CONECT      OAC    1 NAY
CONECT      CAJ    3 CAU  CAH  H3
CONECT      CAH    3 CAJ  CAT  H4
CONECT      CAT    3 CAG  CAH  CAW
CONECT      CAW    4 CAT  OAE  CAX  H5
CONECT      OAE    2 CAW  H6
CONECT      CAX    4 CAW  CAM  NAP  H7
CONECT      CAM    4 CAX  OAD  H8   H9
CONECT      OAD    2 CAM  H10
CONECT      NAP    3 CAX  C    H11
CONECT      C      3 NAP  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H12
CONECT      N      3 CA   H13  H14
CONECT      CB     4 CA   CG   H16  H17
CONECT      CG     4 CB   CD   H18  H19
CONECT      CD     4 CG   CE   H20  H21
CONECT      CE     4 CD   NZ   H22  H23
CONECT      NZ     3 CE   H24  H25
CONECT      H1     1 CAG
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAH
CONECT      H5     1 CAW
CONECT      H6     1 OAE
CONECT      H7     1 CAX
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 OAD
CONECT      H11    1 NAP
CONECT      H12    1 CA
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 CD
CONECT      H21    1 CD
CONECT      H22    1 CE
CONECT      H23    1 CE
CONECT      H24    1 NZ
CONECT      H25    1 NZ
END   
HET    EZM             48
HETNAM     EZM N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-
HETNAM   2 EZM L-lysinamide
FORMUL      EZM    C15 H24 N4 O5

RESIDUE   EZN     31
CONECT      N1     3 C11  C12  H1
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H4
CONECT      C8     3 C9   C7   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 N1   C10  C14
CONECT      C12    3 N1   C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      CL     1 C3
CONECT      C3     3 C2   C4   CL
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   N    H10  H11
CONECT      N      3 C    H12  H13
CONECT      C7     3 C5   C8   C14
CONECT      C14    3 C11  C13  C7
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 N
CONECT      H13    1 N
END   
HET    EZN             31
HETNAM     EZN [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
FORMUL      EZN    C15 H13 Cl1 N2

RESIDUE   EZO     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   O8   O9
CONECT      C12    3 C4   N13  H5
CONECT      C15    3 N14  N16  S19
CONECT      O8     2 C7   H6
CONECT      O9     1 C7
CONECT      N13    2 C12  N14
CONECT      N14    3 C15  N13  C27
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C20
CONECT      C18    3 C17  S19  H7
CONECT      S19    2 C15  C18
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  C25  H10
CONECT      C25    3 C20  C24  H11
CONECT      CL1    1 C21
CONECT      C27    4 N14  H12  H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C12
CONECT      H6     1 O8
CONECT      H7     1 C18
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
END   
HET    EZO             39
HETNAM     EZO 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hy
HETNAM   2 EZO drazinylidene]methyl]benzoic acid
FORMUL      EZO    C18 H14 Cl1 N3 O2 S1

RESIDUE   EZP     44
CONECT      CAG    3 CAI  CAT  H1
CONECT      CAI    3 CAG  CAU  H2
CONECT      CAU    3 CAI  NAY  CAJ
CONECT      NAY    3 CAU  OAF  OAC
CONECT      OAF    1 NAY
CONECT      OAC    1 NAY
CONECT      CAJ    3 CAU  CAH  H3
CONECT      CAH    3 CAJ  CAT  H4
CONECT      CAT    3 CAG  CAH  CAW
CONECT      CAW    4 CAT  OAE  CAX  H5
CONECT      OAE    2 CAW  H6
CONECT      CAX    4 CAW  CAM  NAP  H7
CONECT      CAM    4 CAX  OAD  H8   H9
CONECT      OAD    2 CAM  H10
CONECT      NAP    3 CAX  C    H11
CONECT      C      3 NAP  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H12
CONECT      N      3 CA   H13  H14
CONECT      CB     4 CA   CG   H16  H17
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  H18
CONECT      NE2    3 CD2  CE1  H19
CONECT      CE1    3 NE2  ND1  H20
CONECT      ND1    2 CG   CE1
CONECT      H1     1 CAG
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAH
CONECT      H5     1 CAW
CONECT      H6     1 OAE
CONECT      H7     1 CAX
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 OAD
CONECT      H11    1 NAP
CONECT      H12    1 CA
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CD2
CONECT      H19    1 NE2
CONECT      H20    1 CE1
END   
HET    EZP             44
HETNAM     EZP N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-
HETNAM   2 EZP D-histidinamide
FORMUL      EZP    C15 H19 N5 O5

RESIDUE   EZQ     44
CONECT      N1     2 C12  C11
CONECT      C2     3 C5   C1   H1
CONECT      N3     3 C17  C18  H2
CONECT      C4     3 C5   C3   H3
CONECT      N4     2 C20  C17
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   N2   C7
CONECT      F      1 C
CONECT      C      3 F    C3   C1
CONECT      C3     3 C4   C    H4
CONECT      C1     3 C2   C    H5
CONECT      N2     2 C6   C14
CONECT      C14    3 N2   N    H6
CONECT      N      3 C14  C8   C7
CONECT      C8     4 N    C9   H7   H8
CONECT      C9     3 C8   C13  C10
CONECT      C13    3 C9   C12  H9
CONECT      C12    3 N1   C13  H10
CONECT      C11    3 N1   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C7     3 C6   N    C15
CONECT      C15    3 C7   C21  C16
CONECT      C21    3 C15  C20  H13
CONECT      C20    3 N4   C21  H14
CONECT      C17    3 N3   N4   C16
CONECT      C18    3 N3   C19  H15
CONECT      C19    3 C18  C16  H16
CONECT      C16    3 C15  C17  C19
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C14
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C21
CONECT      H14    1 C20
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    EZQ             44
HETNAM     EZQ 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-
HETNAM   2 EZQ yl]-1~{H}-pyrrolo[2,3-b]pyridine
FORMUL      EZQ    C22 H16 F N5

RESIDUE   EZR     61
CONECT      C4     3 C7   C12  H4
CONECT      C5     3 C1   C14  H5
CONECT      C6     3 C1   C16  H6
CONECT      C7     3 C4   C17  H7
CONECT      C8     3 C15  C11  H8
CONECT      C10    3 C15  C2   C19
CONECT      C13    3 C14  C16  N27
CONECT      C15    3 C8   C10  N30
CONECT      C17    3 C7   C9   N32
CONECT      C20    3 C19  N27  N29
CONECT      C21    4 C23  N31  H21 H21A
CONECT      C22    4 C24  N31  H22 H22A
CONECT      C24    4 C22  N33  H24 H24A
CONECT      C26    4 O34  H26 H26A H26B
CONECT      C1     3 C5   C6   H1
CONECT      C2     3 C10  C3   H2
CONECT      C3     3 C2   C11  H3
CONECT      C9     3 C17  C18  H9
CONECT      C11    3 C8   C3   C12
CONECT      C12    3 C4   C11  C18
CONECT      C14    3 C5   C13  N29
CONECT      C16    3 C6   C13  N31
CONECT      C18    3 C9   C12  O34
CONECT      C19    3 C10  C20  N28
CONECT      C23    4 C21  N33  H23 H23A
CONECT      C25    4 N33  H25 H25A H25B
CONECT      N27    2 C13  C20
CONECT      N28    2 C19  N30
CONECT      N29    3 C20  C14 HN29
CONECT      N30    3 C15  N28 HN30
CONECT      N31    3 C21  C22  C16
CONECT      N32    3 C17 HN32 HN3A
CONECT      N33    3 C24  C23  C25
CONECT      O34    2 C26  C18
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN29    1 N29
CONECT     HN30    1 N30
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    EZR             61
HETNAM     EZR 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimida
HETNAM   2 EZR zol-2-yl]-1H-indazol-6-yl}aniline
FORMUL      EZR    C26 H27 N7 O1

RESIDUE   EZS     30
CONECT      C11    3 C12  C10  O13
CONECT      C12    4 C11  H1   H2   H3
CONECT      C15    3 C16  N08  N14
CONECT      C16    4 C15  H4   H5   H6
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  H8
CONECT      C03    3 C02  C04  F17
CONECT      C04    3 C03  C05  H9
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  N08  H11  H12
CONECT      C09    3 C10  N08  H13
CONECT      C10    3 C11  C09  N14
CONECT      F17    1 C03
CONECT      N08    3 C15  C07  C09
CONECT      N14    2 C15  C10
CONECT      O13    1 C11
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C01
CONECT      H8     1 C02
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C09
END   
HET    EZS             30
HETNAM     EZS 1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl
HETNAM   2 EZS }ethan-1-one
FORMUL      EZS    C13 H13 F1 N2 O1

RESIDUE   EZT     61
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  C19
CONECT      O17    2 C17  H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F02  F03  F01
CONECT      F02    1 C27
CONECT      F03    1 C27
CONECT      F01    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    EZT             61
HETNAM     EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}EST
HETNAM   2 EZT RA-1(10),2,4-TRIENE-3,17-DIOL
FORMUL      EZT    C27 H29 F3 O2

RESIDUE   EZU     51
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N3   N12
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   O10
CONECT      N7     3 C4   N8   C11
CONECT      N8     2 N7   C9
CONECT      C9     3 C5   N8   H2
CONECT      O10    1 C6
CONECT      C11    4 N7   C24  C27  H3
CONECT      N12    3 C2   C13  H4
CONECT      C13    4 N12  C14  C15  H5
CONECT      C14    3 C13  N16  O17
CONECT      C15    4 C13  H6   H7   H8
CONECT      N16    3 C14  C18  C20
CONECT      O17    1 C14
CONECT      C18    4 N16  C19  H9   H10
CONECT      C19    4 C18  C20  C21  C23
CONECT      C20    4 N16  C19  H11  H12
CONECT      C21    4 C19  O22  H13  H14
CONECT      O22    2 C21  C23
CONECT      C23    4 C19  O22  H15  H16
CONECT      C24    4 C11  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 C11  C26  H23  H24
CONECT      H1     1 N1
CONECT      H2     1 C9
CONECT      H3     1 C11
CONECT      H4     1 N12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
END   
HET    EZU             51
HETNAM     EZU 1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6
HETNAM   2 EZU -yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4
HETNAM   3 EZU -d]pyrimidin-4-one
FORMUL      EZU    C18 H24 N6 O3

RESIDUE   EZV     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C5   N8   C10
CONECT      C10    3 C9   N11  N14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C15
CONECT      C13    3 C12  N14  C18
CONECT      N14    3 C10  C13 HN14
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  N20
CONECT      C19    3 C2   C27  C31
CONECT      N20    3 C18  C21  C25
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 N20  C24  H25 H25A
CONECT      C26    4 N23  H26 H26A H26B
CONECT      C27    3 C19  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  N32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C19  C30  H31
CONECT      N32    3 C29 HN32 HN3A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    EZV             57
HETNAM     EZV 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-
HETNAM   2 EZV 1H-indazol-6-yl}aniline
FORMUL      EZV    C25 H25 N7

RESIDUE   EZW     50
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAI  NAK
CONECT      CAI    3 CAH  CAJ  OAO
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      CAL    3 CAM  CAR  NAK
CONECT      CAM    3 CAL  CAN  OAT
CONECT      CAN    3 CAM  CAS  OAO
CONECT      CAP    3 CAQ  NAK  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAL  CAQ  HAR
CONECT      CAS    3 CAN  CAX  CBB
CONECT      CAU    3 CAV  OAT  OAW
CONECT      CAV    4 CAU  HAW  HAV  HAX
CONECT      CAX    3 CAS  CAY  HAY
CONECT      CAY    3 CAX  CAZ  HAZ
CONECT      CAZ    3 CAY  CBA  HA0
CONECT      CBA    3 CAZ  CBB  NBC
CONECT      CBB    3 CAS  CBA  CBF
CONECT      CBD    3 CBE  NBC  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBB  CBE  HBF
CONECT      NAK    3 CAH  CAL  CAP
CONECT      NBC    2 CBA  CBD
CONECT      OAO    2 CAI  CAN
CONECT      OAT    2 CAM  CAU
CONECT      OAW    1 CAU
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAW    1 CAV
CONECT      HAV    1 CAV
CONECT      HAX    1 CAV
CONECT      HAY    1 CAX
CONECT      HAZ    1 CAY
CONECT      HA0    1 CAZ
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
END   
HET    EZW             50
HETNAM     EZW 5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxaze
HETNAM   2 EZW pin-4-yl acetate
FORMUL      EZW    C27 H18 N2 O3

RESIDUE   EZY     25
CONECT      N      3 CA   C01  H
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C01    4 N    C07  H08  H05
CONECT      C02    3 C03  C07  N01
CONECT      C03    3 C02  C04  H14
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C01  C02  C06
CONECT      N01    3 C02  O01  O02
CONECT      O01    1 N01
CONECT      O02    1 N01
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      H08    1 C01
CONECT      H05    1 C01
CONECT      H14    1 C03
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    EZY             25
HETSYN     EZY 2-nitrobenzylglycine
HETNAM     EZY N-[(2-nitrophenyl)methyl]glycine
FORMUL      EZY    C9 H10 N2 O4

RESIDUE   EZZ     43
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   C9
CONECT      C7     4 C5   C11  N8   H2
CONECT      C15    3 C11  C14  C16
CONECT      C17    3 C14  C18  H3
CONECT      C20    4 C12  N21  H4   H5
CONECT      C24    4 N21  H6   H7   H8
CONECT      C1     3 C6   C2   H9
CONECT      C11    3 C7   C15  C12
CONECT      C12    3 C20  C11  N13
CONECT      C14    3 C15  C17  N13
CONECT      C16    3 C15  C19  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C16  C18  H12
CONECT      C2     3 C1   C3   H13
CONECT      C23    4 N21  H14  H15  H16
CONECT      C3     3 C4   C2   O22
CONECT      C9     3 C6   N8   O10
CONECT      N13    3 C12  C14  H17
CONECT      N21    3 C20  C24  C23
CONECT      N8     3 C7   C9   H19
CONECT      O10    1 C9
CONECT      O22    2 C3   H20
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C1
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 N13
CONECT      H19    1 N8
CONECT      H20    1 O22
END   
HET    EZZ             43
HETNAM     EZZ (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-
HETNAM   2 EZZ 5-oxidanyl-2,3-dihydroisoindol-1-one
FORMUL      EZZ    C19 H19 N3 O2

RESIDUE     F      1
END   
HET    F                1
HETNAM     F   FLUORIDE ION
FORMUL      F      F1 1-

RESIDUE   F00     55
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      C3     4 C4   C2   O3   H5
CONECT      CAM    4 CAN  O3   H6   H7
CONECT      CAN    4 CAM  CAO  H8   H9
CONECT      CAO    4 CAN  CAP  H10  H11
CONECT      CAP    4 CAO  CAQ  H12  H13
CONECT      CAQ    4 CAP  CAR  H14  H15
CONECT      CAR    4 CAQ  CAS  H16  H17
CONECT      CAS    4 CAR  CAT  H18  H19
CONECT      CAT    4 CAS  CAU  H20  H21
CONECT      CAU    4 CAT  CAV  H22  H23
CONECT      CAV    3 CAU  CAW  H24
CONECT      CAW    3 CAV  H25  H26
CONECT      C1     4 O1   C2   O5   H27
CONECT      O1     2 C1   H28
CONECT      C2     4 C3   C1   O2   H29
CONECT      O2     2 C2   H30
CONECT      O3     2 C3   CAM
CONECT      O4     2 C4   H31
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H32
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAU
CONECT      H23    1 CAU
CONECT      H24    1 CAV
CONECT      H25    1 CAW
CONECT      H26    1 CAW
CONECT      H27    1 C1
CONECT      H28    1 O1
CONECT      H29    1 C2
CONECT      H30    1 O2
CONECT      H31    1 O4
CONECT      H32    1 O6
END   
HET    F00             55
HETNAM     F00 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxa
HETNAM   2 F00 ne-2,3,5-triol
FORMUL      F00    C17 H32 O6

RESIDUE   F01     30
CONECT      O1     1 C6
CONECT      C6     3 O1   N1   N3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   C8
CONECT      N2     3 C7   HN2 HN2A
CONECT      C8     3 C7   F1   C9
CONECT      F1     1 C8
CONECT      C9     3 C8   N3   H9
CONECT      N3     3 C6   C9   C1
CONECT      C1     4 N3   O4   C2   H1
CONECT      O4     2 C1   C4
CONECT      C4     4 O4   C5   C3   H4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F01             30
HETSYN     F01 4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydr
HETSYN   2 F01 oxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one
HETNAM     F01 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl
HETNAM   2 F01 )oxolan-2-yl]-5-fluoro-pyrimidin-2-one
FORMUL      F01    C9 H12 F1 N3 O5

RESIDUE   F02     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C5   C8   C10
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 N7   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C2   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  N15 HN14
CONECT      N15    3 N14 HN15 HN1A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HN14    1 N14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
END   
HET    F02             32
HETNAM     F02 4-(diethylamino)benzohydrazide
FORMUL      F02    C11 H17 N3 O1

RESIDUE   F03     24
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   N6   N15
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  N15
CONECT      N15    2 C5   C14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 N4
CONECT      H6     1 N6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    F03             24
HETNAM     F03 N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE
FORMUL      F03    C10 H9 N3 O2

RESIDUE   F04     26
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   N13
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 N3   C12
CONECT      C14    4 C12 H141 H142 H143
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    F04             26
HETNAM     F04 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE
FORMUL      F04    C11 H12 N2 O1

RESIDUE   F05     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N8   H7   H4
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   N10
CONECT      N10    3 C9  HN10 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H4     1 C7
END   
HET    F05             18
HETNAM     F05 1H-isoindol-3-amine
FORMUL      F05    C8 H8 N2

RESIDUE   F06     21
CONECT      C1     3 CL2  C3   C7
CONECT      CL2    1 C1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     4 C7   S9   H8   H8A
CONECT      S9     2 C8   C10
CONECT      C10    3 S9   N11  N12
CONECT      N11    3 C10 HN11 HN1A
CONECT      N12    2 C10 HN12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
END   
HET    F06             21
HETNAM     F06 2-chlorobenzyl carbamimidothioate
FORMUL      F06    C8 H9 Cl1 N2 S1

RESIDUE   F07     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    F07             19
HETNAM     F07 THIENO[3,2-C][1,6]NAPHTHYRIDINE
FORMUL      F07    C10 H6 N2 S1

RESIDUE   F08     33
CONECT      CAA    4 OAB  H1   H2   H3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  OAD  CAE
CONECT      OAD    1 CAC
CONECT      CAE    3 CAC  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAF    3 CAE  CAG  H6
CONECT      CAG    3 CAF  CAH  H7
CONECT      CAH    3 CAI  CAG  CAK
CONECT      CAK    3 CAH  OAU  CAL
CONECT      OAU    2 CAK  CAT
CONECT      CAT    3 OAU  CAS  CAO
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAS  CAQ  H9
CONECT      CAQ    3 CAR  CAP  H10
CONECT      CAP    3 CAQ  CAO  H11
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  OAN  CAL
CONECT      OAN    1 CAM
CONECT      CAL    3 CAK  CAM  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAL
END   
HET    F08             33
HETNAM     F08 methyl 4-(4-oxo-4H-chromen-2-yl)benzoate
FORMUL      F08    C17 H12 O4

RESIDUE   F09     30
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   OXT  H91  H92
CONECT      OXT    2 C9   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HXT    1 OXT
END   
HET    F09             30
HETNAM     F09 NONAN-1-OL
FORMUL      F09    C9 H20 O1

RESIDUE   F0A     65
CONECT      O29    1 C28
CONECT      C28    3 O29  N30  C24
CONECT      N30    3 C28  H1   H2
CONECT      C24    3 C28  C25  C23
CONECT      C25    3 C24  C26  H3
CONECT      C26    3 C25  C27  H4
CONECT      C27    3 C26  C22  H5
CONECT      C22    3 C27  C23  C21
CONECT      C23    3 C24  C22  H6
CONECT      C21    4 C22  C17  H7   H8
CONECT      C17    4 C21  C18  C16  H9
CONECT      C18    4 C17  O19  C14  H10
CONECT      O19    2 C18  H11
CONECT      C14    4 C18  C20  C15  C13
CONECT      C20    4 C14  H12  H13  H14
CONECT      C15    4 C14  C16  C9   H15
CONECT      C16    4 C17  C15  H16  H17
CONECT      C13    4 C14  C12  H18  H19
CONECT      C12    4 C13  C10  H20  H21
CONECT      C10    4 C12  C11  C9   H22
CONECT      C11    3 C10  C6   C1
CONECT      C6     3 C11  C7   C5
CONECT      C7     4 C6   C8   H23  H24
CONECT      C8     4 C7   C9   H25  H26
CONECT      C9     4 C15  C10  C8   H27
CONECT      C5     3 C6   C3   H28
CONECT      C3     3 C5   O4   C2
CONECT      O4     2 C3   H29
CONECT      C2     3 C3   C1   O31
CONECT      C1     3 C11  C2   H30
CONECT      O31    2 C2   C32
CONECT      C32    4 O31  H31  H32  H33
CONECT      H1     1 N30
CONECT      H2     1 N30
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 C23
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 O19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C10
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H28    1 C5
CONECT      H29    1 O4
CONECT      H30    1 C1
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
END   
HET    F0A             65
HETNAM     F0A 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-met
HETNAM   2 F0A hoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
FORMUL      F0A    C27 H33 N1 O4

RESIDUE   F0B     67
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C10  H2
CONECT      C8     3 C9   N7   O2
CONECT      C10    3 C6   C11  C9
CONECT      C15    3 C17  C11  C14
CONECT      C17    3 C15  C16  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C16  H4
CONECT      C24    3 C23  C25  C30
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C23  C27  H6
CONECT      C11    4 C10  C15  N7   H7
CONECT      C12    4 C14  N22  H8   H9
CONECT      C14    3 C15  C12  N13
CONECT      C16    3 C17  C21  N13
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C20  C18  H11
CONECT      C23    3 C24  C28  N32
CONECT      C25    3 C24  C26  H12
CONECT      C27    3 C26  C28  C29
CONECT      C29    4 C27  N22  H13  H14
CONECT      C3     3 C4   C9   H15
CONECT      C30    3 C24  C31  H16
CONECT      C31    3 C30  N32  H17
CONECT      C33    4 C34  N32  H18  H19
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H20
CONECT      C36    3 C35  C37  H21
CONECT      C37    3 C36  C38  H22
CONECT      C38    3 C37  C39  H23
CONECT      C39    3 C34  C38  H24
CONECT      C9     3 C8   C10  C3
CONECT      N13    3 C14  C16  H25
CONECT      N22    3 C12  C29  H26
CONECT      N32    3 C23  C31  C33
CONECT      N7     3 C8   C11  H28
CONECT      O1     2 C5   H29
CONECT      O2     1 C8
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C25
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C3
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C38
CONECT      H24    1 C39
CONECT      H25    1 N13
CONECT      H26    1 N22
CONECT      H28    1 N7
CONECT      H29    1 O1
END   
HET    F0B             67
HETNAM     F0B (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]m
HETNAM   2 F0B ethylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindo
HETNAM   3 F0B l-1-one
FORMUL      F0B    C33 H28 N4 O2

RESIDUE   F0C     40
CONECT      C13    3 C31  C12  C15
CONECT      C14    3 C17  C32  O16
CONECT      C17    3 C14  C15  H1
CONECT      C31    3 C13  C32  H2
CONECT      C33    4 O16  H3   H4   H5
CONECT      N      2 C2   C3
CONECT      C      3 C1   C11  C7
CONECT      C1     3 C    C2   C6
CONECT      C11    4 C    C3   H6   H7
CONECT      C12    4 C13  C2   H8   H9
CONECT      C15    3 C13  C17  H10
CONECT      C2     3 N    C1   C12
CONECT      C3     4 N    C11  H11  H12
CONECT      C32    3 C14  C31  H13
CONECT      C4     4 C5   C7   H14  H18
CONECT      C5     4 C4   C6   H15  H19
CONECT      C6     4 C1   C5   H16  H20
CONECT      C7     4 C    C4   H17  H21
CONECT      O16    2 C14  C33
CONECT      H1     1 C17
CONECT      H2     1 C31
CONECT      H3     1 C33
CONECT      H4     1 C33
CONECT      H5     1 C33
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C32
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
END   
HET    F0C             40
HETNAM     F0C 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoqui
HETNAM   2 F0C noline
FORMUL      F0C    C17 H21 N1 O1

RESIDUE   F0D     66
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C31    4 C30  H3   H4   BR1
CONECT      C30    4 C31  C3   H6   H7
CONECT      C3     3 C2   C30  C5
CONECT      C5     3 C3   C6   H8
CONECT      C6     3 C5   C7   C11
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C9     4 C8   C10  C15  H13
CONECT      C11    3 C1   C6   C10
CONECT      C10    4 C9   C11  C12  H14
CONECT      C12    4 C10  C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C13  C20  C15  C18
CONECT      C20    4 C14  H19  H20  H21
CONECT      C15    4 C9   C14  C16  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      C18    4 C14  O19  C17  H25
CONECT      O19    2 C18  H26
CONECT      C17    4 C16  C18  C21  H27
CONECT      C21    4 C17  C22  H28  H29
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H30
CONECT      C27    3 C22  C26  H31
CONECT      C26    3 C27  C25  H32
CONECT      C25    3 C26  C24  H33
CONECT      C24    3 C23  C25  C28
CONECT      C28    3 C24  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C31
CONECT      H4     1 C31
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 O19
CONECT      H27    1 C17
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C23
CONECT      H31    1 C27
CONECT      H32    1 C26
CONECT      H33    1 C25
CONECT      H34    1 N30
CONECT      H35    1 N30
CONECT      BR1    1 C31
END   
HET    F0D             66
HETNAM     F0D 3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydrox
HETNAM   2 F0D yestra-1,3,5(10)-trien-16-yl]methyl}benzamide
FORMUL      F0D    C28 H34 Br1 N1 O2

RESIDUE   F0E    117
CONECT      C10    4 C11  C0Z  H2H  H2G
CONECT      C11    4 C10  C12  H2J  H2I
CONECT      C12    4 C11  C13  H2L  H2K
CONECT      C13    4 C12  C14  H2M  H1
CONECT      C14    4 C13  C15  H2N  H2
CONECT      C15    4 C14  C16  H2P  H2O
CONECT      C16    4 C15  C0Z  H2R  H2Q
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N19
CONECT      C03    4 C02  N04  H1S  H1R
CONECT      N04    3 C03  C05  C08
CONECT      C05    4 N04  C06  H1T  H1U
CONECT      C06    4 C05  C07  H1W  H1V
CONECT      C07    4 C06  C08  C09  H1X
CONECT      C08    4 N04  C07  H1Z  H1Y
CONECT      C09    3 C07  O0A  N0B
CONECT      O0A    1 C09
CONECT      N0B    3 C09  C0C  H20
CONECT      C0C    3 N0B  C0D  C18
CONECT      C0D    3 C0C  C0E  H21
CONECT      C0E    3 C0D  C0F  H22
CONECT      C0F    3 C0E  N0G  C17
CONECT      N0G    3 C0F  N0H  H23
CONECT      N0H    2 N0G  C0I
CONECT      C0I    3 N0H  C0J  C17
CONECT      C0J    3 C0I  C0K  C0O
CONECT      C0K    3 C0J  C0L  H24
CONECT      C0L    3 C0K  N0M  H25
CONECT      N0M    2 C0L  C0N
CONECT      C0N    3 N0M  C0O  C0P
CONECT      C0O    3 C0J  C0N  H26
CONECT      C0P    3 C0N  O0Q  N0R
CONECT      O0Q    1 C0P
CONECT      N0R    3 C0P  C0S  H27
CONECT      C0S    4 N0R  C0T  H28  H29
CONECT      C0T    4 C0S  C0U  H2A  H2B
CONECT      C0U    4 C0T  N0V  H2C  H2D
CONECT      N0V    3 C0U  C0W  H2E
CONECT      C0W    3 N0V  O0X  O0Y
CONECT      O0X    1 C0W
CONECT      O0Y    2 C0W  C0Z
CONECT      C0Z    4 C10  C16  O0Y  H2F
CONECT      C17    3 C0F  C0I  C18
CONECT      C18    3 C0C  C17  H2S
CONECT      N19    3 C02  C1A  C1E
CONECT      C1A    4 N19  C1B  H2U  H2T
CONECT      C1B    4 C1A  N1C  H2W  H2V
CONECT      N1C    3 C1B  C1D  C1F
CONECT      C1D    4 N1C  C1E  H2Y  H2X
CONECT      C1E    4 N19  C1D  H30  H2Z
CONECT      C1F    3 N1C  C1G  C1K
CONECT      C1G    3 C1F  C1H  H31
CONECT      C1H    3 C1G  C1I  H32
CONECT      C1I    3 C1H  C1J  C1L
CONECT      C1J    3 C1I  C1K  H33
CONECT      C1K    3 C1F  C1J  H34
CONECT      C1L    3 C1I  N1M  N1Q
CONECT      N1M    2 C1L  C1N
CONECT      C1N    3 N1M  C1O  H35
CONECT      C1O    3 C1N  C1P  H36
CONECT      C1P    3 C1O  N1Q  H37
CONECT      N1Q    2 C1L  C1P
CONECT      H2H    1 C10
CONECT      H2G    1 C10
CONECT      H2J    1 C11
CONECT      H2I    1 C11
CONECT      H2L    1 C12
CONECT      H2K    1 C12
CONECT      H2M    1 C13
CONECT      H1     1 C13
CONECT      H2N    1 C14
CONECT      H2     1 C14
CONECT      H2P    1 C15
CONECT      H2O    1 C15
CONECT      H2R    1 C16
CONECT      H2Q    1 C16
CONECT      H1S    1 C03
CONECT      H1R    1 C03
CONECT      H1T    1 C05
CONECT      H1U    1 C05
CONECT      H1W    1 C06
CONECT      H1V    1 C06
CONECT      H1X    1 C07
CONECT      H1Z    1 C08
CONECT      H1Y    1 C08
CONECT      H20    1 N0B
CONECT      H21    1 C0D
CONECT      H22    1 C0E
CONECT      H23    1 N0G
CONECT      H24    1 C0K
CONECT      H25    1 C0L
CONECT      H26    1 C0O
CONECT      H27    1 N0R
CONECT      H28    1 C0S
CONECT      H29    1 C0S
CONECT      H2A    1 C0T
CONECT      H2B    1 C0T
CONECT      H2C    1 C0U
CONECT      H2D    1 C0U
CONECT      H2E    1 N0V
CONECT      H2F    1 C0Z
CONECT      H2S    1 C18
CONECT      H2U    1 C1A
CONECT      H2T    1 C1A
CONECT      H2W    1 C1B
CONECT      H2V    1 C1B
CONECT      H2Y    1 C1D
CONECT      H2X    1 C1D
CONECT      H30    1 C1E
CONECT      H2Z    1 C1E
CONECT      H31    1 C1G
CONECT      H32    1 C1H
CONECT      H33    1 C1J
CONECT      H34    1 C1K
CONECT      H35    1 C1N
CONECT      H36    1 C1O
CONECT      H37    1 C1P
END   
HET    F0E            117
HETSYN     F0E HYDROXYETHYLAMINE BACE INHIBITOR
HETNAM     F0E cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-
HETNAM   2 F0E 2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrro
HETNAM   3 F0E lidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-
HETNAM   4 F0E yl]carbonylamino]propyl]carbamate
FORMUL      F0E    C46 H55 N11 O5

RESIDUE   F0F     40
CONECT      C10    4 C8   C9   C11  H1
CONECT      N12    3 C11  H2   H3
CONECT      C13    3 C14  C18  C8
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C13  C17  H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 C1   N3   H13  H14
CONECT      C4     4 C5   N3   H15  H16
CONECT      C5     4 C4   H17  H18  H19
CONECT      C6     3 C8   N3   O7
CONECT      C8     4 C10  C13  C6   C9
CONECT      C9     4 C10  C8   H20  H21
CONECT      C11    4 C10  N12  H22  H23
CONECT      N3     3 C2   C4   C6
CONECT      O7     1 C6
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 N12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C11
CONECT      H23    1 C11
END   
HET    F0F             40
HETNAM     F0F (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropa
HETNAM   2 F0F ne-1-carboxamide
FORMUL      F0F    C15 H22 N2 O1

RESIDUE   F0G     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H1   H2   H3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H4
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H5
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P  H7   H8
CONECT      O4P    2 C5A  P10
CONECT      O1P    2 P10  H9
CONECT      O2P    2 P10  H10
CONECT      O3P    1 P10
CONECT      N      2 C4A  CA
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   OXT  O
CONECT      CB     4 CA   H12  H13  H14
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      P10    4 O4P  O1P  O2P  O3P
CONECT      H1     1 C2A
CONECT      H2     1 C2A
CONECT      H3     1 C2A
CONECT      H4     1 O3
CONECT      H5     1 C4A
CONECT      H6     1 C6
CONECT      H7     1 C5A
CONECT      H8     1 C5A
xxCONECT      H9     1 O1P
xxCONECT      H10    1 O2P
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      HXT    1 OXT
END   
HET    F0G             36
HETSYN     F0G PLP-Ala
HETNAM     F0G (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   2 F0G din-4-yl}methylidene)-L-alanine
FORMUL      F0G    C11 H15 N2 O7 P1

RESIDUE   F0H     81
CONECT      C2     4 C3   O1   H49  H50
CONECT      C3     4 C2   C4   N12  H51
CONECT      C5     3 C6   C4   H52
CONECT      C6     3 C5   C7   H53
CONECT      C7     3 C6   CL8  C9
CONECT      C11    3 C4   C9   H54
CONECT      C13    3 C14  N12  H55
CONECT      C14    3 C13  C15  H56
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H57
CONECT      C19    3 C15  C20  N47
CONECT      C21    3 C20  N22  H59
CONECT      C23    3 N22  N24  N47
CONECT      C25    3 C26  N24  C46
CONECT      C26    3 C25  C27  H61
CONECT      C27    3 C26  N28  H62
CONECT      C31    2 C30  C32
CONECT      C35    3 N34  O36  O37
CONECT      C38    4 C39  O37  C45  H68
CONECT      C39    4 C38  C40  H69  H70
CONECT      C40    4 C39  C41  H72  H71
CONECT      C42    3 C43  C41  H75
CONECT      C43    3 C42  C44  H76
CONECT      O1     2 C2   H48
CONECT      C4     3 C3   C5   C11
CONECT      CL8    1 C7
CONECT      C9     3 C7   C11  F10
CONECT      F10    1 C9
CONECT      N12    3 C3   C13  C17
CONECT      C17    3 C16  N12  O18
CONECT      O18    1 C17
CONECT      C20    3 C19  C21  H58
CONECT      N22    2 C21  C23
CONECT      N24    3 C23  C25  H60
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  C46
CONECT      C30    2 C31  C29
CONECT      C32    4 C31  C33  H64  H63
CONECT      C33    4 C32  N34  H65  H66
CONECT      N34    3 C35  C33  H67
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C41    4 C40  C42  H74  H73
CONECT      C44    4 C43  C45  H77  H78
CONECT      C45    4 C38  C44  H79  H80
CONECT      C46    3 C25  C29  H81
CONECT      N47    2 C19  C23
CONECT      H49    1 C2
CONECT      H50    1 C2
CONECT      H51    1 C3
CONECT      H52    1 C5
CONECT      H53    1 C6
CONECT      H54    1 C11
CONECT      H55    1 C13
CONECT      H56    1 C14
CONECT      H57    1 C16
CONECT      H59    1 C21
CONECT      H61    1 C26
CONECT      H62    1 C27
CONECT      H68    1 C38
CONECT      H69    1 C39
CONECT      H70    1 C39
CONECT      H72    1 C40
CONECT      H71    1 C40
CONECT      H75    1 C42
CONECT      H76    1 C43
CONECT      H48    1 O1
CONECT      H58    1 C20
CONECT      H60    1 N24
CONECT      H64    1 C32
CONECT      H63    1 C32
CONECT      H65    1 C33
CONECT      H66    1 C33
CONECT      H67    1 N34
CONECT      H74    1 C41
CONECT      H73    1 C41
CONECT      H77    1 C44
CONECT      H78    1 C44
CONECT      H79    1 C45
CONECT      H80    1 C45
CONECT      H81    1 C46
END   
HET    F0H             81
HETNAM     F0H [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(
HETNAM   2 F0H 1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-et
HETNAM   3 F0H hyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]
HETNAM   4 F0H pyridin-2-yl]but-3-ynyl]carbamate
FORMUL      F0H    C35 H34 Cl1 F1 N6 O4

RESIDUE   F0J     21
CONECT      C1     4 O1   H1   H2   H3
CONECT      C3     3 C4   C2   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   O3
CONECT      C6     3 C5   C7   O2
CONECT      O1     2 C1   C2
CONECT      C2     3 C3   O1   C7
CONECT      C7     3 C6   C2   H6
CONECT      O2     2 C6   C8
CONECT      C8     4 O2   H7   H8   H9
CONECT      O3     2 C5   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 O3
END   
HET    F0J             21
HETNAM     F0J 2,4-dimethoxyphenol
FORMUL      F0J    C8 H10 O3

RESIDUE   F0K     67
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C10  H2
CONECT      C8     3 O2   N7   C9
CONECT      C10    3 C6   C9   C11
CONECT      C15    3 C17  C11  C14
CONECT      C17    3 C15  C16  C18
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C16  H4
CONECT      C24    3 C23  C25  C30
CONECT      C26    3 C25  C27  H5
CONECT      C28    3 C23  C27  H6
CONECT      O1     2 C5   H7
CONECT      O2     1 C8
CONECT      C3     3 C4   C9   H8
CONECT      N7     3 C8   C11  H9
CONECT      C9     3 C8   C10  C3
CONECT      C11    4 C10  C15  N7   H10
CONECT      C12    4 C14  N22  H11  H12
CONECT      N13    3 C14  C16  H13
CONECT      C14    3 C15  C12  N13
CONECT      C16    3 C17  C21  N13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      N22    3 C12  C29  H16
CONECT      C23    3 C24  C28  N32
CONECT      C25    3 C24  C26  H18
CONECT      C27    3 C26  C28  C29
CONECT      C29    4 N22  C27  H19  H20
CONECT      C30    3 C24  C31  H21
CONECT      C31    3 C30  N32  H22
CONECT      N32    3 C23  C31  C33
CONECT      C33    4 N32  C34  H23  H24
CONECT      C34    3 C33  C35  N38
CONECT      C35    3 C34  N36  H25
CONECT      N36    3 C35  C37  C39
CONECT      C37    3 N36  N38  H26
CONECT      N38    2 C34  C37
CONECT      C39    4 N36  H27  H28  H29
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C26
CONECT      H6     1 C28
CONECT      H7     1 O1
CONECT      H8     1 C3
CONECT      H9     1 N7
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 N22
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C35
CONECT      H26    1 C37
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C39
END   
HET    F0K             67
HETNAM     F0K (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-
HETNAM   2 F0K 6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2
HETNAM   3 F0K ,3-dihydroisoindol-1-one
FORMUL      F0K    C31 H28 N6 O2

RESIDUE   F0L    107
CONECT      C10    3 C9   C11  N14
CONECT      O59    1 C57
CONECT      C57    3 O59  O58  C56
CONECT      O58    2 C57  H1
CONECT      C56    4 C57  C55  H2   H3
CONECT      C55    4 C56  C6   H4   H5
CONECT      C6     4 C55  C5   C7   H43
CONECT      C5     3 C6   C4   N16
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C4   C2   N17
CONECT      C2     4 C3   C1   C60  C19
CONECT      C1     4 C2   H7   H8   H9
CONECT      C60    4 C2   C61  H10  H11
CONECT      C61    3 C60  O62  O63
CONECT      O62    2 C61  H12
CONECT      O63    1 C61
CONECT      C7     4 C6   C50  C51  C8
CONECT      C50    4 C7   H13  H14  H15
CONECT      C51    4 C7   C52  H16  H17
CONECT      C52    3 C51  O53  O54
CONECT      O53    1 C52
CONECT      O54    2 C52  H18
CONECT      C8     3 C7   C9   N16
CONECT      C9     3 C10  C8   H19
CONECT      C11    3 C10  C46  C12
CONECT      C46    4 C11  C47  H20  H21
CONECT      C47    3 C46  O48  O49
CONECT      O48    1 C47
CONECT      O49    2 C47  H22
CONECT      C12    3 C11  C41  C13
CONECT      C41    4 C12  C42  H23  H24
CONECT      C42    4 C41  C43  H25  H26
CONECT      C43    3 C42  O44  O45
CONECT      O44    2 C43  H27
CONECT      O45    1 C43
CONECT      N14    3 C10  C13  NI
CONECT      C13    3 C12  N14  C29
CONECT      C29    3 C13  C28  H28
CONECT      N16    3 C5   C8   NI
CONECT      NI     4 N14  N16  N17  N27
CONECT      N17    3 C3   NI   C18
CONECT      N27    3 NI   C28  C26
CONECT      C28    3 C29  N27  C30
CONECT      C30    3 C28  C36  C31
CONECT      C36    4 C30  C37  H29  H30
CONECT      C37    4 C36  C38  H31  H32
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H33
CONECT      C31    3 C30  C32  C26
CONECT      C32    4 C31  C33  H34  H35
CONECT      C33    3 C32  O34  O35
CONECT      O34    2 C33  H36
CONECT      O35    1 C33
CONECT      C26    3 N27  C31  C25
CONECT      C25    3 C26  C18  H37
CONECT      C18    3 N17  C25  C19
CONECT      C19    4 C2   C18  C14  H44
CONECT      C14    4 C19  C71  H38  H39
CONECT      C71    4 C14  C72  H40  H41
CONECT      C72    3 C71  O2   O01
CONECT      O2     1 C72
CONECT      O01    2 C72  H42
CONECT      H1     1 O58
CONECT      H2     1 C56
CONECT      H3     1 C56
CONECT      H4     1 C55
CONECT      H5     1 C55
CONECT      H6     1 C4
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C60
CONECT      H11    1 C60
CONECT      H12    1 O62
CONECT      H13    1 C50
CONECT      H14    1 C50
CONECT      H15    1 C50
CONECT      H16    1 C51
CONECT      H17    1 C51
CONECT      H18    1 O54
CONECT      H19    1 C9
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 O49
CONECT      H23    1 C41
CONECT      H24    1 C41
CONECT      H25    1 C42
CONECT      H26    1 C42
CONECT      H27    1 O44
CONECT      H28    1 C29
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H31    1 C37
CONECT      H32    1 C37
CONECT      H33    1 O40
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 O34
CONECT      H37    1 C25
CONECT      H38    1 C14
CONECT      H39    1 C14
CONECT      H40    1 C71
CONECT      H41    1 C71
CONECT      H42    1 O01
CONECT      H43    1 C6
CONECT      H44    1 C19
END   
HET    F0L            107
HETNAM     F0L nickel-sirohydrochlorin
FORMUL      F0L    C42 H44 N4 Ni1 O16 2+

RESIDUE   F0M     19
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   O4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     3 C2   C6   H6
CONECT      O3     1 N1
CONECT      O1     2 C1   C2
CONECT      N1     3 C6   O3   O2
CONECT      O2     1 N1
CONECT      O4     2 C3   H7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 O4
END   
HET    F0M             19
HETSYN     F0M 4-Nitroguaiacol
HETNAM     F0M 2-methoxy-4-nitrophenol
FORMUL      F0M    C7 H7 N1 O4

RESIDUE   F0N     43
CONECT      N1     3 C10  C9   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C2   H5
CONECT      C8     3 C15  C1   C9
CONECT      C10    3 N1   C15  C11
CONECT      C13    3 C12  C14  H6
CONECT      C15    3 C8   C10  C14
CONECT      C17    4 C16  C18  H7   H8
CONECT      N      3 C    C1   H9
CONECT      C      3 N    O    C3
CONECT      O      1 C
CONECT      C1     4 C8   N    C2   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H13
CONECT      C16    4 C17  C9   N2   H14
CONECT      C18    4 C17  C19  H15  H16
CONECT      C19    4 C18  N2   H17  H18
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C    C2
CONECT      C9     3 N1   C8   C16
CONECT      N2     3 C16  C19  H19
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 N
CONECT      H10    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 N2
END   
HET    F0N             43
HETNAM     F0N (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl
HETNAM   2 F0N ]-2,3-dihydroisoindol-1-one
FORMUL      F0N    C20 H19 N3 O1

RESIDUE   F0O     11
CONECT      C3     3 C4   N1   H3
CONECT      C2     3 N1   S1   CL2
CONECT      C1     3 C4   O11  O12
CONECT      C4     3 C3   C1   S1
CONECT      N1     2 C3   C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H1
CONECT      S1     2 C2   C4
CONECT      CL2    1 C2
CONECT      H3     1 C3
CONECT      H1     1 O12
END   
HET    F0O             11
HETNAM     F0O 2-chloranyl-1,3-thiazole-5-carboxylic acid
FORMUL      F0O    C4 H2 Cl1 N1 O2 S1

RESIDUE   F0P     70
CONECT      C4     3 C5   N3   N9
CONECT      C14    3 C12  N16  O15
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C11    3 C10  C12  H1
CONECT      C7     3 C9   C13  C3
CONECT      C8     3 N7   N9   H2
CONECT      C9     3 C7   C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C12    3 C14  C11  C13
CONECT      C13    3 C7   C12  H5
CONECT      N1     2 C6   C2
CONECT      C3     4 C7   CE   H6   H7
CONECT      N3     2 C4   C2
CONECT      N      3 CA   H8   H9
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H12
CONECT      CB     4 CA   C1   H13  H14
CONECT      CG     4 ND   C1   H15  H16
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 C3   ND   H18  H19
CONECT      OXT    1 C
CONECT      C1     4 CB   CG   H20  H21
CONECT      C1'    4 C2'  N9   O4'  H22
CONECT      C2     3 N1   N3   H23
CONECT      C2'    4 C1'  C3'  O2'  H24
CONECT      C3'    4 C2'  C4'  O3'  H25
CONECT      C4'    4 C3'  C5'  O4'  H26
CONECT      C5'    4 ND   C4'  H27  H28
CONECT      N16    3 C14  H29  H30
CONECT      N6     3 C6   H31  H32
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      O15    1 C14
CONECT      O2'    2 C2'  H33
CONECT      O3'    2 C3'  H34
CONECT      O4'    2 C1'  C4'
CONECT      H1     1 C11
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 CA
CONECT      H12    1 O
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CG
CONECT      H16    1 CG
CONECT      H18    1 CE
CONECT      H19    1 CE
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1'
CONECT      H23    1 C2
CONECT      H24    1 C2'
CONECT      H25    1 C3'
CONECT      H26    1 C4'
CONECT      H27    1 C5'
CONECT      H28    1 C5'
CONECT      H29    1 N16
CONECT      H30    1 N16
CONECT      H31    1 N6
CONECT      H32    1 N6
CONECT      H33    1 O2'
CONECT      H34    1 O3'
END   
HET    F0P             70
HETNAM     F0P (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S
HETNAM   2 F0P },4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
HETNAM   3 F0P xolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
FORMUL      F0P    C24 H32 N8 O6

RESIDUE   F0Q     61
CONECT      O      1 C11
CONECT      C11    3 O    N1   N3
CONECT      N1     3 C11  C4   C3
CONECT      C4     4 N1   C5   H1   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   N2   C9
CONECT      N2     3 C8   H5   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C5   C9   H8
CONECT      C3     4 N1   C2   H9   H10
CONECT      C2     3 C3   N5   N7
CONECT      N5     2 C2   N6
CONECT      N6     2 N5   N
CONECT      N      3 N6   C    N7
CONECT      C      4 N    H11  H12  H13
CONECT      N7     2 C2   N
CONECT      N3     3 C11  C12  H14
CONECT      C12    4 N3   C13  H15  H16
CONECT      C13    3 C12  O1   N4
CONECT      O1     1 C13
CONECT      N4     3 C13  C14  C17
CONECT      C14    4 N4   C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 N4   C16  C18  H23
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  BR   C22
CONECT      BR     1 C23
CONECT      C19    3 C18  C20  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C20  C22  H26
CONECT      C22    3 C23  C21  H27
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 N3
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C22
END   
HET    F0Q             61
HETNAM     F0Q 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromopheny
HETNAM   2 F0Q l)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-
HETNAM   3 F0Q 1,2,3,4-tetrazol-5-yl)methyl]urea
FORMUL      F0Q    C23 H27 Br1 N8 O2

RESIDUE   F0R     31
CONECT      C1     4 C2   H1   H2   H3
CONECT      C10    3 C11  C9   O1
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  O1   H6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H7
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C2   C6   N1
CONECT      C8     3 N1   N2   S1
CONECT      C9     4 C10  N2   H11  H12
CONECT      N1     3 C7   C8   H13
CONECT      N2     3 C8   C9   H14
CONECT      O1     2 C10  C13
CONECT      S1     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N1
CONECT      H14    1 N2
END   
HET    F0R             31
HETNAM     F0R 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
FORMUL      F0R    C13 H14 N2 O S

RESIDUE   F0S     68
CONECT      O4     1 C21
CONECT      C21    3 O4   N3   C20
CONECT      N3     3 C21  C22  H1
CONECT      C22    3 N3   C28  C23
CONECT      C28    3 C22  C27  H2
CONECT      C27    3 C28  C26  C25
CONECT      C26    3 C27  N5   H3
CONECT      N5     2 C26  N4
CONECT      N4     3 N5   C25  H4
CONECT      C25    3 C27  N4   C24
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C22  C24  H6
CONECT      C20    3 C21  C18  C16
CONECT      C18    3 C20  C19  N2
CONECT      C19    4 C18  H8   H9   H10
CONECT      N2     3 C18  C17  H7
CONECT      C17    3 N2   O3   N1
CONECT      O3     1 C17
CONECT      N1     3 C17  C16  H11
CONECT      C16    4 C20  N1   C12  H12
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C10  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  F    C10
CONECT      F      1 C15
CONECT      C10    3 C11  C15  C9
CONECT      C9     3 C10  O2   N
CONECT      O2     1 C9
CONECT      N      3 C9   C8   H16
CONECT      C8     4 N    C7   H17  H18
CONECT      C7     3 C8   C1   C5
CONECT      C1     3 C7   O    C2
CONECT      O      2 C1   C
CONECT      C      4 O    H19  H20  H21
CONECT      C5     3 C7   O1   C4
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   H22  H23  H24
CONECT      C4     3 C5   C3   H25
CONECT      C3     3 C4   C2   H26
CONECT      C2     3 C1   C3   H27
CONECT      H1     1 N3
CONECT      H2     1 C28
CONECT      H3     1 C26
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 N1
CONECT      H12    1 C16
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 N
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C4
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H4     1 N4
CONECT      H7     1 N2
END   
HET    F0S             68
HETNAM     F0S (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-f
HETNAM   2 F0S luoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-o
HETNAM   3 F0S xidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
FORMUL      F0S    C29 H27 F1 N6 O5

RESIDUE   F0T     45
CONECT      O1     1 C2
CONECT      C2     3 O1   O    C3
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H1   H2
CONECT      C      4 C1   H3   H4   H5
CONECT      C3     4 C2   N    H6   H7
CONECT      N      3 C3   C4   H8
CONECT      C4     3 N    O2   N1
CONECT      O2     1 C4
CONECT      N1     3 C4   C5   C9
CONECT      C5     4 N1   C6   H9   H10
CONECT      C6     4 C5   C7   C8   H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C6   C7   H14  H15
CONECT      C9     4 N1   C10  H16  H17
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  N2   C14
CONECT      N2     3 C13  H20  H21
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C10  C14  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 N2
CONECT      H21    1 N2
CONECT      H22    1 C14
CONECT      H23    1 C15
END   
HET    F0T             45
HETNAM     F0T ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carb
HETNAM   2 F0T amoyl]amino]ethanoate
FORMUL      F0T    C16 H23 N3 O3

RESIDUE   F0U     42
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    3 CAA  CAC  CAL
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAF  CL1
CONECT      CAF    3 CAD  CAG  H5
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    3 CAG  NAI  OAK
CONECT      CAJ    4 NAI  H6   H7   H8
CONECT      CAL    3 CAB  CAG  NAM
CONECT      CAN    3 CAO  NAM  OBB
CONECT      CAO    3 CAN  CAP  NAT
CONECT      CAP    3 CAO  CAQ  H9
CONECT      CAQ    3 CAP  NAS  BR
CONECT      CAU    3 CAV  NAT  NBA
CONECT      CAV    3 CAU  CAX  CL2
CONECT      CAX    3 CAV  CAY  H10
CONECT      CAY    3 CAX  CAZ  H11
CONECT      CAZ    3 CAY  NBA  H12
CONECT      NAI    3 CAH  CAJ  H13
CONECT      NAM    3 CAL  CAN  H14
CONECT      NAS    2 CAQ  NAT
CONECT      NAT    3 CAO  CAU  NAS
CONECT      NBA    2 CAU  CAZ
CONECT      OAK    1 CAH
CONECT      OBB    1 CAN
CONECT      BR     1 CAQ
CONECT      CL1    1 CAD
CONECT      CL2    1 CAV
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAP
CONECT      H10    1 CAX
CONECT      H11    1 CAY
CONECT      H12    1 CAZ
CONECT      H13    1 NAI
CONECT      H14    1 NAM
END   
HET    F0U             42
HETNAM     F0U 5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)p
HETNAM   2 F0U henyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamid
HETNAM   3 F0U e
FORMUL      F0U    C18 H14 Br1 Cl2 N5 O2

RESIDUE   F0V     45
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 N4   N1   N2
CONECT      C12    3 C13  N3   N2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      CL     1 C6
CONECT      C6     3 C1   CL   C5
CONECT      C      4 C1   H10  H11  H12
CONECT      C5     3 C6   C4   H13
CONECT      C4     3 C3   C5   N
CONECT      N      3 C4   C7   H14
CONECT      C7     3 N    N4   C8
CONECT      N4     3 C11  C7   N3
CONECT      N1     2 C11  C9
CONECT      C9     3 N1   C10  C8
CONECT      C10    4 C9   H15  H16  H17
CONECT      C8     3 C7   C9   H18
CONECT      N3     2 C12  N4
CONECT      N2     3 C11  C12  H19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C5
CONECT      H14    1 N
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C8
CONECT      H19    1 N2
END   
HET    F0V             45
HETNAM     F0V 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H
HETNAM   2 F0V -[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
FORMUL      F0V    C20 H19 Cl1 N5 1+

RESIDUE   F0W     46
CONECT      O2     1 C4
CONECT      C4     3 O2   N    N1
CONECT      N      3 C4   C3   H1
CONECT      C3     4 N    C2   H2   H3
CONECT      C2     3 C3   O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H4   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      N1     3 C4   C12  C5
CONECT      C12    4 N1   C13  H9   H10
CONECT      C13    3 C12  N6   N3
CONECT      N6     2 C13  N5
CONECT      N5     3 N6   C14  N4
CONECT      C14    4 N5   H11  H12  H13
CONECT      N4     2 N5   N3
CONECT      N3     2 C13  N4
CONECT      C5     4 N1   C6   H14  H15
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H16
CONECT      C10    3 C11  C9   H17
CONECT      C9     3 C10  N2   C8
CONECT      N2     3 C9   H18  H19
CONECT      C8     3 C9   C7   H20
CONECT      C7     3 C6   C8   H21
CONECT      H1     1 N
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 N2
CONECT      H19    1 N2
CONECT      H20    1 C8
CONECT      H21    1 C7
END   
HET    F0W             46
HETNAM     F0W ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetr
HETNAM   2 F0W azol-5-yl)methyl]carbamoyl]amino]ethanoate
FORMUL      F0W    C15 H21 N7 O3

RESIDUE   F0X    107
CONECT      O2     2 C72  H1
CONECT      C72    3 O2   O1   C71
CONECT      O1     1 C72
CONECT      C71    4 C72  C14  H2   H3
CONECT      C14    4 C71  C19  H4   H5
CONECT      C19    4 C14  C2   C18  H43
CONECT      C2     4 C19  C60  C1   C3
CONECT      C60    4 C2   C61  H6   H7
CONECT      C61    3 C60  O63  O62
CONECT      O63    1 C61
CONECT      O62    2 C61  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C18    3 C19  N17  C25
CONECT      N17    3 C18  C3   CO
CONECT      C3     3 C2   N17  C4
CONECT      C25    3 C18  C26  H12
CONECT      C26    3 C25  C31  N27
CONECT      C31    3 C26  C32  C30
CONECT      C32    4 C31  C33  H13  H14
CONECT      C33    3 C32  O35  O34
CONECT      O35    2 C33  H15
CONECT      O34    1 C33
CONECT      C30    3 C31  C36  C28
CONECT      C36    4 C30  C37  H16  H17
CONECT      C37    4 C36  C38  H18  H19
CONECT      C38    3 C37  O40  O39
CONECT      O40    2 C38  H20
CONECT      O39    1 C38
CONECT      C28    3 C30  C29  N27
CONECT      C29    3 C28  C13  H21
CONECT      C13    3 C29  C12  N14
CONECT      C12    3 C13  C41  C11
CONECT      C41    4 C12  C42  H22  H23
CONECT      C42    4 C41  C43  H24  H25
CONECT      C43    3 C42  O45  O44
CONECT      O45    1 C43
CONECT      O44    2 C43  H26
CONECT      C11    3 C12  C46  C10
CONECT      C46    4 C11  C47  H27  H28
CONECT      C47    3 C46  O49  O48
CONECT      O49    2 C47  H29
CONECT      O48    1 C47
CONECT      N27    3 C26  C28  CO
CONECT      CO     4 N17  N27  N14  N16
CONECT      N14    3 C13  CO   C10
CONECT      C10    3 C11  N14  C9
CONECT      C9     3 C10  C8   H30
CONECT      N16    3 CO   C5   C8
CONECT      C5     3 N16  C4   C06
CONECT      C4     3 C3   C5   H31
CONECT      C8     3 C9   N16  C07
CONECT      C07    4 C8   C50  C51  C06
CONECT      C50    4 C07  H32  H33  H34
CONECT      C51    4 C07  C52  H35  H36
CONECT      C52    3 C51  O54  O53
CONECT      O54    2 C52  H37
CONECT      O53    1 C52
CONECT      C06    4 C5   C07  C55  H44
CONECT      C55    4 C06  C56  H38  H39
CONECT      C56    4 C55  C57  H40  H41
CONECT      C57    3 C56  O58  O59
CONECT      O58    2 C57  H42
CONECT      O59    1 C57
CONECT      H1     1 O2
CONECT      H2     1 C71
CONECT      H3     1 C71
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C60
CONECT      H7     1 C60
CONECT      H8     1 O62
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C25
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 O35
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C37
CONECT      H19    1 C37
CONECT      H20    1 O40
CONECT      H21    1 C29
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C42
CONECT      H25    1 C42
CONECT      H26    1 O44
CONECT      H27    1 C46
CONECT      H28    1 C46
CONECT      H29    1 O49
CONECT      H30    1 C9
CONECT      H31    1 C4
CONECT      H32    1 C50
CONECT      H33    1 C50
CONECT      H34    1 C50
CONECT      H35    1 C51
CONECT      H36    1 C51
CONECT      H37    1 O54
CONECT      H38    1 C55
CONECT      H39    1 C55
CONECT      H40    1 C56
CONECT      H41    1 C56
CONECT      H42    1 O58
CONECT      H43    1 C19
CONECT      H44    1 C06
END   
HET    F0X            107
HETNAM     F0X cobalt-sirohydrochlorin
FORMUL      F0X    C42 H44 Co1 N4 O16 2+

RESIDUE   F0Y     60
CONECT      C1     3 O1   N    O
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      O1     1 C1
CONECT      C11    3 C10  C6   H5
CONECT      C12    4 C13  N2   C10  H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    2 C13  N1
CONECT      C15    3 N2   N5   N3
CONECT      C16    3 C17  C21  N3
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  N4
CONECT      C20    4 C19  H11  H12  H13
CONECT      C21    3 C16  N5   N4
CONECT      C22    4 C23  C4   H14  H15
CONECT      C23    4 C22  N    H16  H17
CONECT      N1     1 C14
CONECT      N2     3 C12  C15  H18
CONECT      N5     3 C15  C21  H19
CONECT      N4     2 C19  C21
CONECT      N3     2 C15  C16
CONECT      C10    3 C11  C12  C9
CONECT      C9     3 C10  C8   H21
CONECT      C8     3 C9   C7   H22
CONECT      C7     3 C8   C6   H23
CONECT      C6     3 C11  C7   C5
CONECT      C5     4 C6   C4   H24  H25
CONECT      C4     4 C3   C22  C5   H26
CONECT      N      3 C1   C2   C23
CONECT      O      2 C1   C
CONECT      C      4 O    H27  H28  H29
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 N2
CONECT      H19    1 N5
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C7
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C
END   
HET    F0Y             60
HETNAM     F0Y methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-
HETNAM   2 F0Y b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-c
HETNAM   3 F0Y arboxylate
FORMUL      F0Y    C24 H28 N6 O2

RESIDUE   F0Z     25
CONECT      C1     3 C    C2   H1
CONECT      S      2 C    H2
CONECT      C      3 C1   S    C5
CONECT      C5     3 C    C4   C6
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C6     3 C5   N1   N
CONECT      N1     3 C6   C9   H6
CONECT      C9     4 N1   C8   H7   H8
CONECT      C8     4 C9   C7   H9   H10
CONECT      C7     4 C8   N    H11  H12
CONECT      N      2 C6   C7
CONECT      H1     1 C1
CONECT      H2     1 S
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 N1
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C7
END   
HET    F0Z             25
HETNAM     F0Z 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
FORMUL      F0Z    C10 H12 N2 S1

RESIDUE   F10     37
CONECT      N1     3 C17  C16  HN1
CONECT      O3     1 C16
CONECT      C10    3 C9   C4   H10
CONECT      C11    3 C12  C2   H11
CONECT      C9     3 C10  C8   H9
CONECT      C14    3 C15  C13  H14
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 N1   O3   C15
CONECT      C21    3 C22  C12  H21
CONECT      C22    3 C21  N23  H22
CONECT      C19    3 C18  C15  N20
CONECT      C12    3 C11  C21  C13
CONECT      C13    3 C14  C12  N20
CONECT      C2     3 C11  C4   N23
CONECT      C4     3 C10  C2   C5
CONECT      C5     3 C4   C7   F6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      F6     1 C5
CONECT      N20    3 C19  C13 HN20
CONECT      N23    2 C22  C2
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN20    1 N20
END   
HET    F10             37
HETNAM     F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4
HETNAM   2 F10 H-PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      F10    C18 H14 F1 N3 O1

RESIDUE   F11     71
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25  H11
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C20  N36 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 N11  C24 H251 H252
CONECT      C26    3 C27  C31  N32
CONECT      C27    3 C26  C28  C35
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C27  C34  N36
CONECT      N36    3 C19  C35  H36
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    F11             71
HETNAM     F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMI
HETNAM   2 F11 NE
FORMUL      F11    C31 H36 N4

RESIDUE   F12     19
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C3
CONECT      O8     2 C7   HO8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   H5
CONECT      S6     2 C5   C2
CONECT      C2     3 C3   S6   N1
CONECT      N1     3 C2   C13  HN1
CONECT      C13    3 N1   O14  C12
CONECT      O14    1 C13
CONECT      C12    4 C13 H121 H122 H123
CONECT      HO8    1 O8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    F12             19
HETNAM     F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID
FORMUL      F12    C7 H7 N1 O3 S1

RESIDUE   F13     31
CONECT      F21    1 C16
CONECT      C16    3 F21  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C14    3 C15  C19  C13
CONECT      C13    3 C14  O20  N12
CONECT      O20    1 C13
CONECT      N12    3 C13  C10 HN12
CONECT      C10    3 N12  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C11  C4
CONECT      C11    3 C10  C6   H11
CONECT      C4     3 C6   N5   N3
CONECT      N5     2 C4   N1
CONECT      N1     2 N5   N2
CONECT      N2     2 N1   N3
CONECT      N3     3 C4   N2   HN3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN12    1 N12
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HN3    1 N3
END   
HET    F13             31
HETNAM     F13 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
FORMUL      F13    C14 H10 F1 N5 O1

RESIDUE   F14     50
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      O1     2 C7   C4
CONECT      O2     1 C16
CONECT      C11    3 C12  C13  C10
CONECT      C12    3 C11  C7   H3
CONECT      C13    4 C11  C14  N    H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      C15    3 N1   N4   N
CONECT      C16    3 O2   C17  N2
CONECT      C17    4 C16  C18  H8   H9
CONECT      C18    3 C17  C19  N3
CONECT      C19    4 C18  H10  H11  H12
CONECT      C20    3 N3   N2   N4
CONECT      N3     2 C18  C20
CONECT      N2     3 C16  C20  N1
CONECT      N1     2 C15  N2
CONECT      N4     2 C15  C20
CONECT      N      3 C13  C15  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C9   C7   H16
CONECT      C7     3 O1   C12  C8
CONECT      C4     3 C3   O1   C5
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C1   C5   H18
CONECT      O      2 C1   C
CONECT      C      4 O    H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 N
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
END   
HET    F14             50
HETNAM     F14 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-m
HETNAM   2 F14 ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
FORMUL      F14    C21 H21 N5 O3

RESIDUE   F15     47
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   H22  H23
CONECT      C5     4 C4   C8   H24  H25
CONECT      C6     4 C7   C8   H26  H1
CONECT      C7     4 C6   C9   H27  H2
CONECT      C8     4 C5   C6   H28  H29
CONECT      C9     4 C7   C10  H30  H31
CONECT      C10    4 C9   C11  H33  H5
CONECT      C11    4 C10  C12  H34  H6
CONECT      C12    4 C11  C13  H36  H37
CONECT      C13    4 C12  C2   H3   H4
CONECT      C2     4 C13  C3   H7   H8
CONECT      C3     4 C2   C14  H9   H10
CONECT      C14    4 C3   C15  H11  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      HO2    1 O2
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H1     1 C6
CONECT      H27    1 C7
CONECT      H2     1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H33    1 C10
CONECT      H5     1 C10
CONECT      H34    1 C11
CONECT      H6     1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
END   
HET    F15             47
HETNAM     F15 PENTADECANOIC ACID
FORMUL      F15    C15 H30 O2

RESIDUE   F16     22
CONECT      C1     3 C3   S6   C10
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   N5   O9
CONECT      N5     3 C4   S6   H5
CONECT      S6     4 C1   N5   O7   O8
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      O9     1 C4
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C10  C14  H15
CONECT      O1     2 C14  H1
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 O1
END   
HET    F16             22
HETNAM     F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
FORMUL      F16    C9 H7 N1 O4 S1

RESIDUE   F17     77
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    3 C20  O24  N25
CONECT      O24    1 C21
CONECT      N25    3 C21  C26  H25
CONECT      C26    4 N25  C27  C7   H26
CONECT      C27    3 C26  O30  N31
CONECT      O30    1 C27
CONECT      N31    3 C27  C32  H31
CONECT      C32    4 N31  C33  C35  H32
CONECT      C33    3 C32  O34  N40
CONECT      O34    1 C33
CONECT      C35    4 C32  C64 H351 H352
CONECT      N40    3 C33 H401 H402
CONECT      C43    3 C46  C50  C7
CONECT      C46    3 C43  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C43  C49  H50
CONECT      C7     4 C26  C43 H7C1 H7C2
CONECT      C71    3 C72  S75  C61
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  N74  O78
CONECT      N74    3 C73  S75  H74
CONECT      S75    4 C71  N74  O67  O77
CONECT      O67    1 S75
CONECT      O77    1 S75
CONECT      O78    1 C73
CONECT      C61    3 C71  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C35  C63  C65
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C8     3 C9   N1   O1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   S1
CONECT      S1     4 C10  N1   O2   O3
CONECT      N1     3 C8   S1   HA
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H72    1 C72
CONECT      H74    1 N74
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H9     1 C9
CONECT      HA     1 N1
END   
HET    F17             77
HETSYN     F17 ISOTHIAZOLIDANONE ANALOGUE
HETNAM     F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHE
HETNAM   2 F17 NYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIH
HETNAM   3 F17 YDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE
FORMUL      F17    C32 H29 N5 O9 S2

RESIDUE   F18     26
CONECT      C3     3 C6   O3   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      O3     2 C3   H3
CONECT      C5     3 C2   C4   N9
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      N9     2 C5   N13
CONECT      N13    2 N9   C14
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  N16  N20
CONECT      N16    3 C19 H161 H162
CONECT      N20    3 C19  N17  H20
CONECT      N17    2 N20  C15
CONECT      C15    3 C14  N17  N18
CONECT      N18    3 C15 H181 H182
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H20    1 N20
CONECT     H181    1 N18
CONECT     H182    1 N18
END   
HET    F18             26
HETSYN     F18 CAN508
HETNAM     F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL
FORMUL      F18    C9 H10 N6 O1

RESIDUE   F19     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S11    4 C3   O12  O13  N1
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C16    4 O17  C18 H161 H162
CONECT      O17    2 C16  P
CONECT      C18    4 C16  N1  H181 H182
CONECT      N1     3 S11  C18  HA
CONECT      O20    1 P
CONECT      O21    2 P    H21
CONECT      P      4 O17  O20  O21  O22
CONECT      O22    2 P    H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HA     1 N1
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
END   
HET    F19             35
HETNAM     F19 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE
FORMUL      F19    C12 H14 N1 O6 P1 S1

RESIDUE   F1A     26
CONECT      N      3 S    HN1  HN2
CONECT      S      4 N    O1   O2   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C2  H71C H72C H73C
CONECT      C9     4 C6  H91C H92C H93C
CONECT      C8     4 C4  H81C H82C H83C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
END   
HET    F1A             26
HETNAM     F1A 2,4,6-trimethylbenzenesulfonamide
FORMUL      F1A    C9 H13 N1 O2 S1

RESIDUE   F1B     53
CONECT      C4     3 N9   O10  C1
CONECT      C5     3 C11  N9   C2
CONECT      C6     3 C12  C2   H1
CONECT      C7     3 C13  C3   C14
CONECT      C13    3 C7   C18  H2
CONECT      C15    4 C20  C21  N8   H3
CONECT      C17    3 C22  O23  C12
CONECT      C20    4 C15  C25  H4   H5
CONECT      C21    4 C15  C26  H6   H7
CONECT      C22    4 C17  H8   H9   H10
CONECT      C24    3 C18  C19  H11
CONECT      C26    4 C21  N27  H12  H13
CONECT      C28    4 N27  H14  H15  H16
CONECT      O23    1 C17
CONECT      C12    3 C6   C17  C16
CONECT      C16    3 C12  C11  H17
CONECT      C11    3 C5   C16  H18
CONECT      N9     3 C4   C5   H19
CONECT      O10    1 C4
CONECT      C2     3 C5   C6   C1
CONECT      C1     3 C4   C2   C3
CONECT      C3     3 C7   C1   N8
CONECT      C18    3 C13  C24  H21
CONECT      C19    3 C24  C14  H22
CONECT      C14    3 C7   C19  H23
CONECT      N8     3 C15  C3   H20
CONECT      C25    4 C20  N27  H24  H25
CONECT      N27    3 C26  C28  C25
CONECT      H1     1 C6
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C16
CONECT      H18    1 C11
CONECT      H19    1 N9
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C14
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H20    1 N8
END   
HET    F1B             53
HETNAM     F1B (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-p
HETNAM   2 F1B henyl-methylidene]-1~{H}-indol-2-one
FORMUL      F1B    C23 H25 N3 O2

RESIDUE   F1C     49
CONECT      N1     3 C18  C19  H13
CONECT      C2     3 C1   C3   H
CONECT      O2     1 C19
CONECT      C4     3 C5   C11  C3
CONECT      C5     3 C4   C6   H1
CONECT      C7     3 C6   C8   H3
CONECT      C6     3 C5   C7   H2
CONECT      C8     3 C7   C11  N
CONECT      C      3 C1   O    O3
CONECT      C1     3 C2   C    C22
CONECT      C10    4 C9   H5   H6   H7
CONECT      C11    3 C4   C8   H8
CONECT      C12    3 C13  C3   H9
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 N1   C17  C21
CONECT      C19    3 N1   O2   C20
CONECT      C20    4 C19  H14  H15  H16
CONECT      C21    3 C14  C18  H17
CONECT      C22    3 C1   C13  H18
CONECT      C3     3 C2   C4   C12
CONECT      C9     3 C10  N    O1
CONECT      N      3 C8   C9   H4
CONECT      O      1 C
CONECT      O1     1 C9
CONECT      O3     2 C    H19
CONECT      H13    1 N1
CONECT      H      1 C2
CONECT      H1     1 C5
CONECT      H3     1 C7
CONECT      H2     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H4     1 N
CONECT      H19    1 O3
END   
HET    F1C             49
HETNAM     F1C 3,5-bis(3-acetamidophenyl)benzoic acid
FORMUL      F1C    C23 H20 N2 O4

RESIDUE   F1D     58
CONECT      C1     3 O1   N    O
CONECT      C2     4 C3   N    H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      O1     1 C1
CONECT      O2     2 C7   C4
CONECT      O3     1 C17
CONECT      C11    3 C12  C13  C10
CONECT      C12    3 C11  C7   H5
CONECT      C13    4 C11  C14  N2   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    2 C14  N1
CONECT      C16    3 N3   N6   N2
CONECT      C17    3 O3   C18  N4
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    3 C18  C20  N5
CONECT      C20    4 C19  H11  H12  H13
CONECT      C21    3 N5   N4   N6
CONECT      N5     2 C19  C21
CONECT      N4     3 C17  C21  N3
CONECT      N3     2 C16  N4
CONECT      N6     2 C16  C21
CONECT      N2     3 C13  C16  H14
CONECT      N1     1 C15
CONECT      C10    3 C11  C9   H15
CONECT      C9     3 C10  C8   H16
CONECT      C8     3 C9   C7   H17
CONECT      C7     3 O2   C12  C8
CONECT      C4     4 C3   O2   C5   H18
CONECT      C5     4 C4   C6   H19  H20
CONECT      C6     4 C5   N    H21  H22
CONECT      N      3 C1   C2   C6
CONECT      O      2 C1   C
CONECT      C      4 O    H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N2
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C8
CONECT      H18    1 C4
CONECT      H19    1 C5
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C
END   
HET    F1D             58
HETNAM     F1D methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydr
HETNAM   2 F1D o[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}pheno
HETNAM   3 F1D xy)piperidine-1-carboxylate
FORMUL      F1D    C22 H25 N7 O4

RESIDUE   F1E     47
CONECT      O1     1 C2
CONECT      C2     3 O1   O    C3
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H1   H2
CONECT      C      4 C1   H3   H4   H5
CONECT      C3     4 C2   N    H6   H7
CONECT      N      3 C3   C4   H8
CONECT      C4     3 N    O2   N1
CONECT      O2     1 C4
CONECT      N1     3 C4   C12  C5
CONECT      C12    4 N1   C13  H9   H10
CONECT      C13    3 C12  C14  N5
CONECT      C14    3 C13  N3   H11
CONECT      N3     3 C14  C15  N4
CONECT      C15    4 N3   H12  H13  H14
CONECT      N4     2 N3   N5
CONECT      N5     2 C13  N4
CONECT      C5     4 N1   C6   H15  H16
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   N2   C10
CONECT      N2     3 C9   H19  H20
CONECT      C10    3 C9   C11  H21
CONECT      C11    3 C6   C10  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 N2
CONECT      H20    1 N2
CONECT      H21    1 C10
CONECT      H22    1 C11
END   
HET    F1E             47
HETNAM     F1E ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazo
HETNAM   2 F1E l-4-yl)methyl]carbamoyl]amino]ethanoate
FORMUL      F1E    C16 H22 N6 O3

RESIDUE   F1G     29
CONECT      F18    1 C15
CONECT      C15    4 F18  F16  F17  C12
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      C12    3 C15  C9   N13
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   N14  S11
CONECT      N14    3 C10  C19  N13
CONECT      C19    4 N14 H191 H192 H193
CONECT      N13    2 C12  N14
CONECT      S11    2 C10  C6
CONECT      C8     3 C9   C6   H8
CONECT      C6     3 S11  C8   C5
CONECT      C5     3 C6   O7   N4
CONECT      O7     1 C5
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   HS1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
END   
HET    F1G             29
HETNAM     F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-C
HETNAM   2 F1G ARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
FORMUL      F1G    C10 H10 F3 N3 O1 S2

RESIDUE   F1H     44
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C15    3 C16  C20  C14
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C13    4 C12  C1   H13 H13A
CONECT      C14    4 C15  N11  H14 H14A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C7     4 C6   S8   H7   H7A
CONECT      C5     4 C6   C3   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C3     3 C5   O4   N2
CONECT      C1     4 C13  C9   N2   H1
CONECT      O4     1 C3
CONECT      S8     2 C7   HS8
CONECT      N2     3 C3   C1   HN2
CONECT      N11    3 C12  C14  C10
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      HS8    1 S8
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    F1H             44
HETSYN     F1H N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
HETNAM     F1H N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
FORMUL      F1H    C16 H24 N2 O1 S1

RESIDUE   F1I     52
CONECT      C28    4 O25  H28 H28A H28B
CONECT      C27    4 O26  H27 H27A H27B
CONECT      O25    2 C28  C20
CONECT      C16    3 C17  C15  O26
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 O25  C15  C19
CONECT      C15    3 C16  C20  C14
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C13    4 C12  C1   H13 H13A
CONECT      C14    4 C15  N11  H14 H14A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C7     4 C6   S8   H7   H7A
CONECT      C5     4 C6   C3   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C3     3 C5   O4   N2
CONECT      C1     4 C13  C9   N2   H1
CONECT      O4     1 C3
CONECT      S8     2 C7   HS8
CONECT      N2     3 C3   C1   HN2
CONECT      N11    3 C12  C14  C10
CONECT      O26    2 C27  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      HS8    1 S8
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    F1I             52
HETSYN     F1I N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-
HETSYN   2 F1I butyramide
HETNAM     F1I N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbut
HETNAM   2 F1I anamide
FORMUL      F1I    C18 H28 N2 O3 S1

RESIDUE   F1J     40
CONECT      C15    3 C5   O17  N16
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C8   H13
CONECT      C11    3 C12  C10  F14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C7
CONECT      C7     4 C8   N3   H7   H7A
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C15  C4   N6   H5
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C1     4 C2   N6   H1   H1A
CONECT      O17    1 C15
CONECT      N16    3 C15  C18 HN16
CONECT      C18    4 N16  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19 HS20
CONECT      N6     3 C5   C1   HN6
CONECT      N3     3 C7   C4   C2
CONECT      F14    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HS20    1 S20
CONECT      HN6    1 N6
END   
HET    F1J             40
HETSYN     F1J 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-merc
HETSYN   2 F1J apto-ethyl)-amide
HETNAM     F1J (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2
HETNAM   2 F1J -carboxamide
FORMUL      F1J    C14 H20 F1 N3 O1 S1

RESIDUE   F1K     43
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  F25  C21
CONECT      C20    3 C21  C19  H20
CONECT      C12    4 C11  S13  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  N8   H10 H10A
CONECT      C7     3 C5   O9   N8
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C7   C4   N6   H5
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C1     4 C2   N6   H1   H1A
CONECT      F25    1 C22
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N3   H18 H18A
CONECT      N3     3 C4   C2   C18
CONECT      N6     3 C5   C1   HN6
CONECT      O9     1 C7
CONECT      N8     3 C10  C7   HN8
CONECT      S13    2 C12 HS13
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT     HS13    1 S13
END   
HET    F1K             43
HETSYN     F1K 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-merc
HETSYN   2 F1K apto-propyl)-amide
HETNAM     F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-
HETNAM   2 F1K 2-carboxamide
FORMUL      F1K    C15 H22 F1 N3 O1 S1

RESIDUE   F1L     52
CONECT      C28    4 O27  H28 H28A H28B
CONECT      C26    4 O25  H26 H26A H26B
CONECT      C24    3 C23  O25  C19
CONECT      C23    3 C24  C22  O27
CONECT      C22    3 C23  C21  H22
CONECT      O25    2 C26  C24
CONECT      C20    3 C21  C19  H20
CONECT      C12    4 C11  S13  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C8   H10 H10A
CONECT      C8     3 C10  N7   O9
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C1   N7   H6
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C1     4 C6   C2   H1   H1A
CONECT     BR29    1 C21
CONECT      C21    3 C22  C20 BR29
CONECT      O27    2 C28  C23
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N3   H18 H18A
CONECT      N3     3 C4   C2   C18
CONECT      N7     3 C8   C6   HN7
CONECT      O9     1 C8
CONECT      S13    2 C12 HS13
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT     HS13    1 S13
END   
HET    F1L             52
HETSYN     F1L N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-m
HETSYN   2 F1L ercapto-butyramide
HETNAM     F1L N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sul
HETNAM   2 F1L fanylbutanamide
FORMUL      F1L    C18 H27 Br1 N2 O3 S1

RESIDUE   F1M     67
CONECT      C1     3 C2   C    O9
CONECT      C2     3 C1   C5   O24
CONECT      C3     4 C    N    H3   H3A
CONECT      C7     3 C22  N10  O15
CONECT      C8     3 C11  C    H8
CONECT      C11    3 C8   C5   CL
CONECT      C13    4 N    C18  H13 H13A
CONECT      C14    4 C19  N    H14 H14A
CONECT      C16    3 C4   C25  H16
CONECT      C19    4 C14  C20  H19 H19A
CONECT      C20    4 C19  N10  C18  H20
CONECT      C22    4 C7   O21  H22 H22A
CONECT      C27    4 C30  O9   C29  H27
CONECT      C30    4 C27  H30 H30A H30B
CONECT      S      4 C4   O    O6   N12
CONECT      C      3 C1   C3   C8
CONECT      N      3 C3   C13  C14
CONECT      C4     3 C16  S    C17
CONECT      C5     3 C2   C11  H5
CONECT      O      1 S
CONECT      O6     1 S
CONECT      O9     2 C1   C27
CONECT      N10    3 C7   C20 HN10
CONECT      N12    3 S   HN12 HN1A
CONECT      O15    1 C7
CONECT      C17    3 C4   C26  H17
CONECT      C18    4 C13  C20  H18 H18A
CONECT      O21    2 C22  C23
CONECT      C23    3 O21  C25  C26
CONECT      O24    2 C2   C28
CONECT      CL     1 C11
CONECT      C25    3 C16  C23  H25
CONECT      C26    3 C17  C23  H26
CONECT      C28    4 O24  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    F1M             67
HETSYN     F1M N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin
HETSYN   2 F1M -4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
HETNAM     F1M N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper
HETNAM   2 F1M idin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
FORMUL      F1M    C24 H32 Cl1 N3 O6 S1

RESIDUE   F1N     70
CONECT      C31    4 O30  C33  C32  H31
CONECT      C28    3 C27  O34  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27 CL36  C25
CONECT      C24    3 C23  C29  C25
CONECT      C23    4 C24  N20  H23 H23A
CONECT      C22    4 C17  C21  H22 H22A
CONECT      C17    4 C22  C18  N4   H17
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C11    3 C12  C10  C6
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   S13
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   O5
CONECT      C3     4 C2   O5   H3   H3A
CONECT      C2     3 C3   N4   O1
CONECT     CL36    1 C26
CONECT      O34    2 C28  C35
CONECT      C35    4 O34  H35 H35A H35B
CONECT      C29    3 C28  C24  O30
CONECT      O30    2 C31  C29
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C25    3 C26  C24  H25
CONECT      N20    3 C23  C21  C19
CONECT      C21    4 C22  N20  H21 H21A
CONECT      C19    4 N20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N4     3 C17  C2   HN4
CONECT      O1     1 C2
CONECT      O5     2 C6   C3
CONECT      S13    4 C9   O15  O16  N14
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      N14    3 S13 HN14 HN1A
CONECT      H31    1 C31
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN4    1 N4
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
END   
HET    F1N             70
HETSYN     F1N N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin
HETSYN   2 F1N -4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
HETNAM     F1N N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper
HETNAM   2 F1N idin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
FORMUL      F1N    C25 H34 Cl1 N3 O6 S1

RESIDUE   F1P     29
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C2   C6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H2P
CONECT      O3P    2 P1   H3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    F1P             29
HETSYN     F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE; ((2R,3S,4R,5R)-TETRA
HETSYN   2 F1P HYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL DIHYDRO
HETSYN   3 F1P GEN PHOSPHATE; 1-O-phosphono-beta-D-fructose; 1-O-phosp
HETSYN   4 F1P hono-D-fructose; 1-O-phosphono-fructose
HETNAM     F1P 1-O-phosphono-beta-D-fructopyranose
FORMUL      F1P    C6 H13 O9 P1

RESIDUE   F1Q     43
CONECT      N1     3 C5   C4   C12
CONECT      C5     4 N1   C6   H1   H2
CONECT      C4     3 N1   O2   N
CONECT      N3     3 C13  N4   H3
CONECT      C2     3 C3   O1   O
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 N3   C12  N6
CONECT      C12    4 N1   C13  H5   H6
CONECT      C11    3 C10  C6   H7
CONECT      O2     1 C4
CONECT      N      3 C4   C3   H8
CONECT      C3     4 C2   N    H9   H10
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      N6     2 C13  N5
CONECT      N5     2 N6   N4
CONECT      N4     2 N3   N5
CONECT      C6     3 C5   C11  C7
CONECT      C9     3 C10  N2   C8
CONECT      N2     3 C9   H16  H17
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C6   C8   H19
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 N3
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 N
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H18    1 C8
CONECT      H19    1 C7
END   
HET    F1Q             43
HETNAM     F1Q ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol
HETNAM   2 F1Q -5-ylmethyl)carbamoyl]amino]ethanoate
FORMUL      F1Q    C14 H19 N7 O3

RESIDUE   F1R     54
CONECT      CAI    3 CAJ  CAN  CLA
CONECT      CAJ    3 CAI  CAK  H1
CONECT      CAK    3 CAJ  CAL  H2
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  NAA
CONECT      CAN    3 CAI  CAM  H3
CONECT      CAO    3 CAP  CAV  NAA
CONECT      CAP    3 CAO  CAQ  CAR
CONECT      CAQ    3 CAL  CAP  NAB
CONECT      CAR    3 CAP  CAS  H4
CONECT      CAS    3 CAR  CAU  OAZ
CONECT      CAT    4 OAZ  H5   H6   H7
CONECT      CAU    3 CAS  CAV  H8
CONECT      CAV    3 CAO  CAU  H9
CONECT      CAW    3 NAC  NAD  NAH
CONECT      CAX    3 NAD  NAE  NAF
CONECT      CAY    3 NAF  NAG  NAH
CONECT      CBB    4 CBC  NAB  H10  H11
CONECT      CBC    4 CBB  CBD  H12  H13
CONECT      CBD    4 CBC  CBE  H14  H15
CONECT      CBE    4 CBD  NAE  H16  H17
CONECT      NAA    2 CAM  CAO
CONECT      NAB    3 CAQ  CBB  H18
CONECT      NAC    3 CAW  H19  H20
CONECT      NAD    2 CAW  CAX
CONECT      NAE    3 CAX  CBE  H21
CONECT      NAF    2 CAX  CAY
CONECT      NAG    3 CAY  H22  H23
CONECT      NAH    2 CAW  CAY
CONECT      OAZ    2 CAS  CAT
CONECT      CLA    1 CAI
CONECT      H1     1 CAJ
CONECT      H2     1 CAK
CONECT      H3     1 CAN
CONECT      H4     1 CAR
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAU
CONECT      H9     1 CAV
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CBC
CONECT      H13    1 CBC
CONECT      H14    1 CBD
CONECT      H15    1 CBD
CONECT      H16    1 CBE
CONECT      H17    1 CBE
CONECT      H18    1 NAB
CONECT      H19    1 NAC
CONECT      H20    1 NAC
CONECT      H21    1 NAE
CONECT      H22    1 NAG
CONECT      H23    1 NAG
END   
HET    F1R             54
HETNAM     F1R N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]
HETNAM   2 F1R -1,3,5-triazine-2,4,6-triamine
FORMUL      F1R    C21 H23 Cl1 N8 O1

RESIDUE   F1S     56
CONECT      C31    4 S30  H1   H2   H3
CONECT      S30    4 C31  O32  O33  N27
CONECT      O32    1 S30
CONECT      O33    1 S30
CONECT      N27    3 S30  C26  H4
CONECT      C26    3 N27  C25  C21
CONECT      C25    3 C26  C24  H5
CONECT      C21    3 C26  CL2  N22
CONECT      CL2    1 C21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H6
CONECT      C24    3 C25  C23  N28
CONECT      N28    3 C24  C2   H7
CONECT      C2     3 N28  N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H8
CONECT      C5     3 C6   C15  C4
CONECT      C15    4 C5   C16  C20  H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    4 C16  O18  H12  H13
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H14  H15
CONECT      C20    4 C15  C19  H16  H17
CONECT      C4     3 C5   C3   H18
CONECT      C3     3 C2   C4   C7
CONECT      C7     3 C3   N12  N8
CONECT      N12    2 C7   C11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C13  N10
CONECT      C13    4 C9   H19  H20  H21
CONECT      N10    2 C9   C11
CONECT      C11    3 N12  N10  N14
CONECT      N14    3 C11  H22  H23
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 N27
CONECT      H5     1 C25
CONECT      H6     1 C23
CONECT      H7     1 N28
CONECT      H8     1 C6
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C4
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N14
CONECT      H23    1 N14
END   
HET    F1S             56
HETNAM     F1S N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetra
HETNAM   2 F1S hydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin
HETNAM   3 F1S -3-yl)methanesulfonamide
FORMUL      F1S    C20 H23 Cl1 N8 O3 S1

RESIDUE   F1T     33
CONECT      N1     2 C3   C2
CONECT      N3     3 C5   C6   H1
CONECT      C4     4 C3   H2   H3   H4
CONECT      C5     3 N3   C13  N2
CONECT      C6     3 N3   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C9   C11  H7
CONECT      C13    3 C5   C1   C2
CONECT      F2     1 C12
CONECT      C12    4 F2   F    F1   C9
CONECT      F      1 C12
CONECT      F1     1 C12
CONECT      C9     3 C8   C10  C12
CONECT      C11    3 C6   C10  H8
CONECT      N2     2 C5   C3
CONECT      C3     3 N1   C4   N2
CONECT      C1     3 C13  C    N
CONECT      C      4 C1   H9   H10  H11
CONECT      C2     3 N1   C13  O
CONECT      O      2 C2   N
CONECT      N      2 C1   O
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
END   
HET    F1T             33
HETNAM     F1T 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxaz
HETNAM   2 F1T olo[5,4-d]pyrimidin-4-amine
FORMUL      F1T    C14 H11 F3 N4 O1

RESIDUE   F1U     44
CONECT      C10    3 C11  C9   C15
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C13  O16
CONECT      C13    3 C12  C14  H2
CONECT      C1     4 N02  H3   H4   H5
CONECT      C3     4 C4   N02  H6   H7
CONECT      C4     4 C3   C5   C9   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C8   H13  H14
CONECT      C8     4 C7   C9   H15  H16
CONECT      C9     4 C10  C4   C8   O18
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C10  C14  H18
CONECT      C17    4 O16  H19  H20  H21
CONECT      C19    4 N02  H22  H23  H24
CONECT      N02    3 C1   C3   C19
CONECT      O16    2 C12  C17
CONECT      O18    2 C9   H26
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H26    1 O18
END   
HET    F1U             44
HETSYN     F1U (s,s)-tramadol
HETNAM     F1U (1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cy
HETNAM   2 F1U clohexan-1-ol
FORMUL      F1U    C16 H25 N1 O2

RESIDUE   F1V     42
CONECT      C1     3 C2   C15  O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      O1     1 C9
CONECT      C11    4 C10  H3   H4   H5
CONECT      C12    4 C10  H6   H7   H8
CONECT      C13    4 C10  H9   H10  H11
CONECT      C14    3 C15  C6   C4
CONECT      C15    3 C1   C14  H12
CONECT      C9     3 O1   C10  N1
CONECT      C10    4 C11  C12  C13  C9
CONECT      N1     3 C9   C8   H13
CONECT      C8     4 N1   C7   H14  H15
CONECT      C7     4 C8   C6   H16  H17
CONECT      C6     3 C14  C7   C5
CONECT      O      2 C1   C
CONECT      C      4 O    H18  H19  H20
CONECT      C4     3 C3   C14  N
CONECT      N      3 C4   C5   H21
CONECT      C5     3 C6   N    H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 N1
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 N
CONECT      H22    1 C5
END   
HET    F1V             42
HETNAM     F1V N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropan
HETNAM   2 F1V amide
FORMUL      F1V    C16 H22 N2 O2

RESIDUE   F1W     66
CONECT      O1     1 C18
CONECT      C18    3 O1   C19  N2
CONECT      C19    4 C18  C20  H1   H2
CONECT      C20    4 C19  C21  H3   H4
CONECT      C21    4 C20  C22  H5   H6
CONECT      C22    4 C21  N3   H7   H8
CONECT      N3     3 C22  C24  C23
CONECT      C24    4 N3   H10  H11  H12
CONECT      C23    4 N3   H13  H14  H15
CONECT      N2     3 C18  C13  H16
CONECT      C13    3 N2   C14  C17
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C12  H18
CONECT      C17    3 C13  C16  H19
CONECT      C16    3 C17  C12  H20
CONECT      C12    3 C15  C16  N1
CONECT      N1     3 C12  C11  H21
CONECT      C11    3 N1   S    N
CONECT      S      1 C11
CONECT      N      3 C11  C10  H22
CONECT      C10    3 N    O    C
CONECT      O      1 C10
CONECT      C      3 C10  C5   C1
CONECT      C5     3 C    C4   H23
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C4   C6   C2
CONECT      C6     4 C3   C9   C8   C7
CONECT      C9     4 C6   H25  H26  H27
CONECT      C8     4 C6   H28  H29  H30
CONECT      C7     4 C6   H31  H32  H33
CONECT      C2     3 C3   C1   H34
CONECT      C1     3 C    C2   H35
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 N2
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 N1
CONECT      H22    1 N
CONECT      H23    1 C5
CONECT      H24    1 C4
CONECT      H25    1 C9
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C8
CONECT      H31    1 C7
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C2
CONECT      H35    1 C1
END   
HET    F1W             66
HETNAM     F1W 4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylami
HETNAM   2 F1W no]phenyl]carbamothioyl]benzamide
FORMUL      F1W    C25 H34 N4 O2 S1

RESIDUE   F1X     29
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O3P    1 P1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    F1X             29
HETSYN     F1X beta D-Fructose 1-phosphate; 1-O-phosphono-beta-D-fruct
HETSYN   2 F1X ose; 1-O-phosphono-D-fructose; 1-O-phosphono-fructose
HETNAM     F1X 1-O-phosphono-beta-D-fructofuranose
FORMUL      F1X    C6 H13 O9 P1

RESIDUE   F1Y     41
CONECT      C10    3 C13  C09  C11
CONECT      C13    3 C10  N15  O14
CONECT      C20    3 C21  C19  H1
CONECT      C21    3 C20  C22  H2
CONECT      C22    3 C21  N17  N23
CONECT      C01    4 C02  H3   H4   H5
CONECT      C02    4 C01  C03  H6   H17
CONECT      C03    4 C02  C04  H7   H18
CONECT      C04    3 C03  C05  N23
CONECT      C05    3 C04  N06  N17
CONECT      C07    3 C08  C12  N06
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C10  C08  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C07  C11  H11
CONECT      C18    3 C19  N17  H12
CONECT      C19    3 C20  C18  H13
CONECT      N06    3 C05  C07  H14
CONECT      N15    3 C13  O16  H15
CONECT      N17    3 C22  C05  C18
CONECT      N23    2 C22  C04
CONECT      O14    1 C13
CONECT      O16    2 N15  H16
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 N06
CONECT      H15    1 N15
CONECT      H16    1 O16
CONECT      H17    1 C02
CONECT      H18    1 C03
END   
HET    F1Y             41
HETNAM     F1Y N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]
HETNAM   2 F1Y benzamide
FORMUL      F1Y    C17 H18 N4 O2

RESIDUE   F1Z     40
CONECT      O2     1 C4
CONECT      C4     3 O2   N    N1
CONECT      N      3 C4   C3   H1
CONECT      C3     4 N    C2   H2   H3
CONECT      C2     3 C3   O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H4   H5
CONECT      C      4 C1   H6   H7   H8
CONECT      N1     3 C4   C5   C8
CONECT      C5     4 N1   C6   H9   H10
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   H11
CONECT      C8     4 N1   C9   H12  H13
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H15
CONECT      C12    3 C13  N2   C11
CONECT      N2     3 C12  H16  H17
CONECT      C11    3 C12  C10  H18
CONECT      C10    3 C9   C11  H19
CONECT      H1     1 N
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H18    1 C11
CONECT      H19    1 C10
END   
HET    F1Z             40
HETNAM     F1Z ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]a
HETNAM   2 F1Z mino]ethanoate
FORMUL      F1Z    C15 H19 N3 O3

RESIDUE   F20     67
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    3 C67  C74  C78
CONECT      C74    3 C71  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  C78  H77
CONECT      C78    3 C71  C77  H78
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT      H77    1 C77
CONECT      H78    1 C78
END   
HET    F20             67
HETSYN     F20 ISOTHIAZOLIDINONE ANALOG
HETNAM     F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTH
HETNAM   2 F20 IAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE
FORMUL      F20    C28 H28 N4 O6 S1

RESIDUE   F21     40
CONECT      C12    4 C13  N1  H121 H122
CONECT      C13    4 C12  S2  H131 H132
CONECT      S2     2 C13  C15
CONECT      C15    4 S2   C14 H151 H152
CONECT      C14    4 C15  N1  H141 H142
CONECT      N1     3 C12  C14  S1
CONECT      S1     4 N1   O2   O1   C7
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C7     3 S1   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C1   C10
CONECT      C1     4 C9   N2   H11  H12
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C11  C4   H3
CONECT      C11    4 C3   F1  H111 H112
CONECT      F1     1 C11
CONECT      C4     4 C3   C10  H41  H42
CONECT      C10    3 C9   C4   C5
CONECT      C5     3 C10  C6   H5
CONECT      C6     3 C7   C5   H6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    F21             40
HETSYN     F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETR
HETSYN   2 F21 AHYDROISOQUINOLINE
HETNAM     F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,
HETNAM   2 F21 2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      F21    C14 H19 F1 N2 O2 S2

RESIDUE   F22     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  H15 H172
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    F22             56
HETNAM     F22 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoi
HETNAM   2 F22 c acid
FORMUL      F22    C22 H32 O2

RESIDUE   F23     71
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   C5   H4A  H4B
CONECT      C5     4 C4   C6   H5A  H5B
CONECT      C6     4 C5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   C10  H9A  H9B
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO2    1 O2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    F23             71
HETNAM     F23 TRICOSANOIC ACID
FORMUL      F23    C23 H46 O2

RESIDUE   F24     53
CONECT      C1     4 C2   C4   C8   H1
CONECT      O1     1 C3
CONECT      C2     4 C1   C5   O6   H2
CONECT      O2     1 C8
CONECT      C3     3 O1   O4   C6
CONECT      C4     4 C1   O5   H4   H4A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C10  H5   H5A
CONECT      O5     2 C4   HO5
CONECT      C6     3 C3   C9   H6
CONECT      O6     2 C2   HO6
CONECT      C7     4 C14  H7   H7A  H7B
CONECT      C8     3 C1   O2   H8
CONECT      C9     3 C6   C12  C21
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  C20  H11 H11A
CONECT      C12    3 C9   C14  H12
CONECT      C13    4 C18  H13 H13A H13B
CONECT      C14    3 C7   C12  C16
CONECT      C16    4 C14  C18  H16 H16A
CONECT      C18    4 C13  C16  C20  H18
CONECT      C20    4 C11  C18  H20 H20A
CONECT      C21    4 C9   H21 H21A H21B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    F24             53
HETSYN     F24 Antibiotic 1233A, Bound Form
HETNAM     F24 (7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethylt
HETNAM   2 F24 etradeca-2,4-dienoic acid
FORMUL      F24    C18 H30 O5

RESIDUE   F25     59
CONECT      O21    1 C20
CONECT      C20    3 O21  N19  C22
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H25
CONECT      C31    3 C32  C30  H26
CONECT      C30    3 C31  F29  C26
CONECT      F29    1 C30
CONECT      C26    3 C30  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C17    4 N19  C16  C18  H17
CONECT      C16    4 C17  C15  C22  H16
CONECT      C15    4 C16  N11  C14  H15
CONECT      N11    3 C15  C12  C10
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H142 H141
CONECT      C10    4 N11  C7   C22  H10
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     4 C4   N1   N2   H33
CONECT      N1     3 C3   H12  HN1
CONECT      N2     3 C3   H23  HN2
CONECT      C22    4 C20  C16  C10  H22
CONECT      C18    4 C17  F33  F32  H18
CONECT      F33    1 C18
CONECT      F32    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C32
CONECT      H26    1 C31
CONECT      H28    1 C26
CONECT      H29    1 C25
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H33    1 C3
CONECT      H12    1 N1
CONECT      HN1    1 N1
CONECT      H23    1 N2
CONECT      HN2    1 N2
CONECT      H22    1 C22
CONECT      H18    1 C18
END   
HET    F25             59
HETNAM     F25 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZ
HETNAM   2 F25 YL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMI
HETNAM   3 F25 DINE
FORMUL      F25    C24 H27 F3 N4 O1

RESIDUE   F26     92
CONECT      C23    4 C19  H1   H2   H3
CONECT      C22    3 C18  C25  H4
CONECT      C18    3 C22  C13  H5
CONECT      C19    3 C23  C15  C24
CONECT      C21    4 C16  H6   H7   H8
CONECT      C20    4 C16  H9   H10  H11
CONECT      C17    4 C13  H12  H13  H14
CONECT      C16    3 C21  C20  C14
CONECT      C13    3 C18  C17  C8
CONECT      C12    4 C4   H16  H17  H18
CONECT      C11    4 C3   H19  H20  H21
CONECT      C14    3 C16  C10  H22
CONECT      C15    3 C19  C9   H23
CONECT      C10    4 C14  C8   H25  H26
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   C9
CONECT      C3     3 C11  C1   C5
CONECT      C4     3 C12  C2   C6
CONECT      C5     3 C3   C6   H27
CONECT      C6     3 C4   C5   H28
CONECT      C7     4 C1   H29  H30  H31
CONECT      C8     4 C13  C10  H32  H33
CONECT      C9     3 C15  C2   H34
CONECT      C24    3 C19  C27  H36
CONECT      C25    3 C22  C26  H37
CONECT      C26    3 C25  C29  C30
CONECT      C27    3 C24  C28  H40
CONECT      C28    3 C27  C31  H41
CONECT      C29    4 C26  H42  H43  H44
CONECT      C30    3 C26  C32  H45
CONECT      C31    3 C28  C33  C36
CONECT      C32    3 C30  C35  H48
CONECT      C33    3 C31  C38  H49
CONECT      C34    3 C35  C37  C40
CONECT      C35    3 C32  C34  H51
CONECT      C36    4 C31  H52  H53  H54
CONECT      C37    3 C34  C39  H55
CONECT      C38    3 C33  C39  H56
CONECT      C39    3 C37  C38  H57
CONECT      C40    4 C34  H58  H59  H60
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 C18
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H36    1 C24
CONECT      H37    1 C25
CONECT      H40    1 C27
CONECT      H41    1 C28
CONECT      H42    1 C29
CONECT      H43    1 C29
CONECT      H44    1 C29
CONECT      H45    1 C30
CONECT      H48    1 C32
CONECT      H49    1 C33
CONECT      H51    1 C35
CONECT      H52    1 C36
CONECT      H53    1 C36
CONECT      H54    1 C36
CONECT      H55    1 C37
CONECT      H56    1 C38
CONECT      H57    1 C39
CONECT      H58    1 C40
CONECT      H59    1 C40
CONECT      H60    1 C40
END   
HET    F26             92
HETNAM     F26 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24
HETNAM   2 F26 -hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undeca
HETNAM   3 F26 enyl]-1,3,4-trimethyl-benzene
FORMUL      F26    C40 H52

RESIDUE   F27     48
CONECT      C12    4 C13  C29  H12 H12A
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  N16  O19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C17  O19  C20
CONECT      O19    2 C15  C18
CONECT      C20    3 C18  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      C29    4 C12  C30  H29 H29A
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    3 C33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    F27             48
HETSYN     F27 6-(2-(3-(biphenyl-4-yl)propanoyl)oxazol-5-yl)picolinate
HETNAM     F27 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridin
HETNAM   2 F27 e-2-carboxylic acid
FORMUL      F27    C24 H18 N2 O4

RESIDUE   F29     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 N3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C22  N26
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    3 C10  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  N29
CONECT      N25    2 C24  N26
CONECT      N26    2 C10  N25
CONECT      C27    3 C23  N28  N30
CONECT      N28    2 C27  N29
CONECT      N29    3 C24  N28  C3
CONECT      N30    3 C27 H301 H302
CONECT      C3     4 N29  C7   H31  H32
CONECT      C7     3 C3   C17  H7
CONECT      C17    3 C7  H171 H172
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H7     1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    F29             45
HETSYN     F29 FR296110
HETNAM     F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRA
HETNAM   2 F29 ZOLO[3,4-C]PYRIDAZIN-3-AMINE
FORMUL      F29    C21 H17 N7

RESIDUE   F2A     48
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O5'    2 PA   C5'
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    F2A             48
HETNAM     F2A 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)ph
HETNAM   2 F2A osphoryl]methyl}phosphoryl]adenosine
FORMUL      F2A    C11 H18 N5 O11 P3

RESIDUE   F2B     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20  F21
CONECT      C20    3 C15  C19  F22
CONECT      F21    1 C19
CONECT      F22    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
END   
HET    F2B             34
HETNAM     F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F2B    C14 H12 F2 N2 O3 S1

RESIDUE   F2C     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  N16  O19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C17  O19  C20
CONECT      O19    2 C15  C18
CONECT      C20    3 C18  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
END   
HET    F2C             50
HETSYN     F2C 6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate
HETNAM     F2C 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-car
HETNAM   2 F2C boxylic acid
FORMUL      F2C    C22 H22 N2 O4

RESIDUE   F2D     46
CONECT      C1     3 C2   C6   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N13
CONECT      C18    3 C19  C23  N13
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C1   C19  O21
CONECT      C22    4 C19 H221  H22 H222
CONECT      C23    4 C18  C24 H231  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27  H26 H261
CONECT      C27    4 C26  C28  H27 H271
CONECT      C28    4 C27  C29  H28 H281
CONECT      C29    4 C28  C30 H291  H29
CONECT      C30    4 C29  C31  H30 H301
CONECT      C31    4 C30 H312  H31 H311
CONECT      N13    3 C6   C18  H1
CONECT      O21    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H221    1 C22
CONECT      H22    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H261    1 C26
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT      H31    1 C31
CONECT     H311    1 C31
CONECT      H1     1 N13
END   
HET    F2D             46
HETNAM     F2D 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one
FORMUL      F2D    C19 H25 N1 O1

RESIDUE   F2E     66
CONECT      N      3 CA   CAH  H1
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  H3
CONECT      OG1    2 CB   CAN
CONECT      CG2    4 CB   H4   H5   H6
CONECT      CAB    3 CAC  CBH  NAA
CONECT      CAC    3 CAB  CAD  H7
CONECT      CAD    3 CAC  CAE  H8
CONECT      CAE    3 CAD  CAF  CBG
CONECT      CAF    4 CAE  NAG  H9   H10
CONECT      CAH    3 N    NAG  OBF
CONECT      CAN    4 OG1  CAO  H11  H12
CONECT      CAO    4 CAN  CAP  H13  H14
CONECT      CAP    4 CAO  OAQ  H15  H16
CONECT      CAU    3 CAV  CAZ  NAT
CONECT      CAV    3 CAU  CAW  H17
CONECT      CAW    3 CAV  CAX  H18
CONECT      CAX    3 CAW  CAY  H19
CONECT      CAY    3 CAX  CAZ  H20
CONECT      CAZ    3 CAU  CAY  BR
CONECT      CBB    4 CBC  NAT  H21  H22
CONECT      CBC    4 CBB  CBD  H23  H24
CONECT      CBD    4 CBC  NAS  H25  H26
CONECT      CBG    3 CAE  CBH  H27
CONECT      CBH    3 CAB  CBG  H28
CONECT      NAA    3 CAB  H29  H30
CONECT      NAG    3 CAF  CAH  H31
CONECT      NAS    3 C    CBD  NAT
CONECT      NAT    3 CAU  CBB  NAS
CONECT      OAQ    2 CAP  H32
CONECT      OBF    1 CAH
CONECT      BR     1 CAZ
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CG2
CONECT      H5     1 CG2
CONECT      H6     1 CG2
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAV
CONECT      H18    1 CAW
CONECT      H19    1 CAX
CONECT      H20    1 CAY
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 CBC
CONECT      H24    1 CBC
CONECT      H25    1 CBD
CONECT      H26    1 CBD
CONECT      H27    1 CBG
CONECT      H28    1 CBH
CONECT      H29    1 NAA
CONECT      H30    1 NAA
CONECT      H31    1 NAG
CONECT      H32    1 OAQ
END   
HET    F2E             66
HETNAM     F2E 1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-brom
HETNAM   2 F2E ophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanyl
HETNAM   3 F2E propoxy)butan-2-yl]urea
FORMUL      F2E    C24 H32 Br1 N5 O4

RESIDUE   F2F     23
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  F2   CZ
CONECT      F2     1 CE2
CONECT      CZ     3 CE2  F1   CE1
CONECT      F1     1 CZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HXT    1 OXT
END   
HET    F2F             23
HETNAM     F2F 3,4-difluoro-L-phenylalanine
FORMUL      F2F    C9 H9 F2 N1 O2

RESIDUE   F2G     76
CONECT      O22    2 C21  H22
CONECT      C21    4 O22  O23  N1   H21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N1     3 C21  C2   HN1
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C4     4 C3   H41  H42  H43
CONECT      C6     4 C2   O7   N8   H6
CONECT      O7     2 C6   HO7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   O12  N13  H11
CONECT      O12    2 C11  H12
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C19  C15  H14
CONECT      C19    4 C14  C31  O20  H19
CONECT      C31    4 C19 H311 H312 H313
CONECT      O20    2 C19  H20
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O17  O18  H16
CONECT      O17    2 C16  H17
CONECT      O18    2 C16  H18
CONECT      H22    1 O22
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H20    1 O20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    F2G             76
HETNAM     F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDR
HETNAM   2 F2G OXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE
HETNAM   3 F2G -1,1,4-TRIOL
FORMUL      F2G    C21 H45 N3 O7

RESIDUE   F2H     80
CONECT      OAN    1 SCE
CONECT      SCE    4 OAN  OAH  OAI  CBW
CONECT      OAH    1 SCE
CONECT      OAI    1 SCE
CONECT      CBW    3 SCE  CCA  CAX
CONECT      CCA    3 CBW  CBY  CBS
CONECT      CAX    3 CBW  CAR  H1
CONECT      CAR    3 CAX  CBD  H2
CONECT      CBD    3 CAR  CBY  H3
CONECT      CBY    3 CCA  CBD  CBU
CONECT      CBU    3 CBY  SCC  CBB
CONECT      SCC    4 CBU  OAL  OAE  OAD
CONECT      OAL    1 SCC
CONECT      OAE    1 SCC
CONECT      OAD    1 SCC
CONECT      CBB    3 CBU  CAZ  H4
CONECT      CAZ    3 CBB  CBS  H5
CONECT      CBS    3 CCA  CAZ  NBJ
CONECT      NBJ    3 CBS  CBM  H6
CONECT      CBM    3 NBJ  OAB  CBQ
CONECT      OAB    1 CBM
CONECT      CBQ    3 CBM  CBF  CAV
CONECT      CBF    3 CBQ  CBO  H7
CONECT      CAV    3 CBQ  CAP  H8
CONECT      CAP    3 CAV  CAT  H9
CONECT      CAT    3 CAP  CBO  H10
CONECT      CBO    3 CBF  CAT  NBH
CONECT      NBH    3 CBO  CBL  H11
CONECT      CBL    3 NBH  OAA  NBI
CONECT      OAA    1 CBL
CONECT      NBI    3 CBL  CBP  H12
CONECT      CBP    3 NBI  CBG  CAU
CONECT      CBG    3 CBP  CBR  H13
CONECT      CAU    3 CBP  CAQ  H14
CONECT      CAQ    3 CAU  CAW  H15
CONECT      CAW    3 CAQ  CBR  H16
CONECT      CBR    3 CBG  CAW  CBN
CONECT      CBN    3 CBR  OAC  NBK
CONECT      OAC    1 CBN
CONECT      NBK    3 CBN  CBT  H17
CONECT      CBT    3 NBK  CCB  CBA
CONECT      CCB    3 CBT  CBX  CBZ
CONECT      CBX    3 CCB  SCF  CAY
CONECT      SCF    4 CBX  OAO  OAK  OAJ
CONECT      OAO    1 SCF
CONECT      OAK    1 SCF
CONECT      OAJ    1 SCF
CONECT      CAY    3 CBX  CAS  H18
CONECT      CAS    3 CAY  CBE  H19
CONECT      CBE    3 CAS  CBZ  H20
CONECT      CBZ    3 CCB  CBE  CBV
CONECT      CBV    3 CBZ  SCD  CBC
CONECT      SCD    4 CBV  OAM  OAG  OAF
CONECT      OAM    1 SCD
CONECT      OAG    1 SCD
CONECT      OAF    1 SCD
CONECT      CBC    3 CBV  CBA  H21
CONECT      CBA    3 CBT  CBC  H22
CONECT      H1     1 CAX
CONECT      H2     1 CAR
CONECT      H3     1 CBD
CONECT      H4     1 CBB
CONECT      H5     1 CAZ
CONECT      H6     1 NBJ
CONECT      H7     1 CBF
CONECT      H8     1 CAV
CONECT      H9     1 CAP
CONECT      H10    1 CAT
CONECT      H11    1 NBH
CONECT      H12    1 NBI
CONECT      H13    1 CBG
CONECT      H14    1 CAU
CONECT      H15    1 CAQ
CONECT      H16    1 CAW
CONECT      H17    1 NBK
CONECT      H18    1 CAY
CONECT      H19    1 CAS
CONECT      H20    1 CBE
CONECT      H21    1 CBC
CONECT      H22    1 CBA
END   
HET    F2H             80
HETNAM     F2H 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]ph
HETNAM   2 F2H enyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,
HETNAM   3 F2H 5-disulfonate
FORMUL      F2H    C35 H22 N4 O15 S4 4-

RESIDUE   F2I     79
CONECT      N1     3 C8   C15  HN1
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C    O    N
CONECT      C7     4 C2   H71  H72  H73
CONECT      C8     3 N1   C4   O1
CONECT      C10    4 C13  N   H101 H102
CONECT      C13    4 C10  C14 H131 H132
CONECT      C15    4 N1   C17  C16  H15
CONECT      C17    4 C15  C28 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  I
CONECT      C26    3 C27  C31  F
CONECT      C28    3 C17  C27  C29
CONECT      C      3 C5   C6   C1
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O      1 C6
CONECT      N      3 C6   C10  C9
CONECT      C9     4 N    C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      O1     1 C8
CONECT      C16    4 C15  C18  O2   H16
CONECT      C18    4 C16  N2  H181 H182
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 C20  N2  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      I      1 C24
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F1
CONECT      C31    3 C26  C30  H31
CONECT      F      1 C26
CONECT      F1     1 C30
CONECT      O2     2 C16  HO2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HO2    1 O2
END   
HET    F2I             79
HETNAM     F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODO
HETNAM   2 F2I BENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMID
HETNAM   3 F2I E
FORMUL      F2I    C32 H38 F2 I1 N3 O3

RESIDUE   F2J     43
CONECT      C02    3 C03  C06  S01
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  S01  H3
CONECT      C06    3 C02  N07  N08
CONECT      C11    3 C12  C16  N07
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H6
CONECT      C17    3 C15  C18  H7
CONECT      C18    3 C17  N19  H8
CONECT      C22    4 C23  N21  H9   H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  C25  N19  H13
CONECT      C25    4 C24  C26  H14  H15
CONECT      C26    4 C25  N21  H16  H17
CONECT      N07    3 C06  C11  H18
CONECT      N08    2 C06  H19
CONECT      N19    3 C14  C18  C24
CONECT      N21    3 C22  C26  H20
CONECT      S01    2 C02  C05
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 N07
CONECT      H19    1 N08
CONECT      H20    1 N21
END   
HET    F2J             43
HETNAM     F2J N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboxi
HETNAM   2 F2J midamide
FORMUL      F2J    C18 H20 N4 S1

RESIDUE   F2K     31
CONECT      C1     3 C    C2   C6
CONECT      C      3 C1   C5   H2
CONECT      O      1 C10
CONECT      N      3 C8   C9   H7
CONECT      C10    3 O    C7   N1
CONECT      C11    3 C12  N3   O2
CONECT      C12    3 C11  C13  C6
CONECT      C13    2 C12  N2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C    C4   H5
CONECT      C6     4 C1   C12  C7   H6
CONECT      C7     3 C10  C6   C8
CONECT      C8     3 N    C7   O2
CONECT      C9     3 N    N1   O1
CONECT      N1     3 C10  C9   H8
CONECT      N2     1 C13
CONECT      N3     3 C11  H1   H
CONECT      O1     1 C9
CONECT      O2     2 C11  C8
CONECT      CL     1 C4
CONECT      H2     1 C
CONECT      H7     1 N
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 N1
CONECT      H1     1 N3
CONECT      H      1 N3
END   
HET    F2K             31
HETNAM     F2K (5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylide
HETNAM   2 F2K ne)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
FORMUL      F2K    C14 H9 Cl1 N4 O3

RESIDUE   F2L     19
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N1   O1
CONECT      C3     3 C4   C8   N1
CONECT      C4     3 C3   C5   F1
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   F2
CONECT      F1     1 C4
CONECT      F2     1 C8
CONECT      N1     3 C2   C3   H7
CONECT      O1     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N1
END   
HET    F2L             19
HETNAM     F2L ~{N}-[2,6-bis(fluoranyl)phenyl]ethanamide
FORMUL      F2L    C8 H7 F2 N O

RESIDUE   F2M     24
CONECT      CAC    4 CAD  H1   H2   H3
CONECT      CAD    3 CAC  CAE  H4
CONECT      CAE    3 CAD  NAL  H5
CONECT      NAL    3 CAE  CAB  CAI
CONECT      CAB    4 NAL  H6   H7   H8
CONECT      CAI    4 NAL  CAK  H9   H10
CONECT      CAK    3 CAI  OAJ  CAH
CONECT      OAJ    2 CAK  CAG
CONECT      CAG    3 OAJ  CAF  H11
CONECT      CAF    3 CAG  CAH  H12
CONECT      CAH    3 CAK  CAF  H13
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAG
CONECT      H12    1 CAF
CONECT      H13    1 CAH
END   
HET    F2M             24
HETSYN     F2M F2MPA
HETNAM     F2M (~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-
HETNAM   2 F2M amine
FORMUL      F2M    C9 H13 N1 O1

RESIDUE   F2N    106
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CCG    3 CCH  CCF  HCG
CONECT      CCH    3 CCG  CCI  HCH
CONECT      CCI    3 CCH  CCJ  HCI
CONECT      CCJ    3 CCI  CCK  HCJ
CONECT      CCK    3 CCJ  CCF  HCK
CONECT      CCF    3 CCG  CCK  CCD
CONECT      CCD    4 CCF  CCE HCD1 HCD2
CONECT      CCE    4 CCD  CCC HCE1 HCE2
CONECT      CCC    3 CCE  OCB  NBD
CONECT      OCB    1 CCC
CONECT      NBD    3 CCC  CBE  CBC
CONECT      CBE    3 NBD  CBL  CBF
CONECT      CBL    3 CBE  CBK  NBM
CONECT      CBK    3 CBL  CBI  HBK
CONECT      CBI    3 CBK  CBJ  CBG
CONECT      CBJ    4 CBI HBJ1 HBJ2 HBJ3
CONECT      CBG    3 CBI  CBH  CBF
CONECT      CBH    4 CBG HBH1 HBH2 HBH3
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBC    3 NBD  CBA  CBN
CONECT      CBA    3 CBC  OBB  NAZ
CONECT      OBB    1 CBA
CONECT      NAZ    3 CBA  CAY HNAZ
CONECT      CAY    3 NAZ  OAY  NAW
CONECT      OAY    1 CAY
CONECT      NAW    3 CAY  CBN HNAW
CONECT      CBN    3 CBC  NAW  NBM
CONECT      NBM    3 CBL  CBN  CBO
CONECT      CBO    4 NBM  CBP HBO1 HBO2
CONECT      CBP    4 CBO  OBQ  CBR  HBP
CONECT      OBQ    2 CBP HOBQ
CONECT      CBR    4 CBP  OBS  CBT  HBR
CONECT      OBS    2 CBR HOBS
CONECT      CBT    4 CBR  OBU  CBV  HBT
CONECT      OBU    2 CBT HOBU
CONECT      CBV    4 CBT  OBW HBV1 HBV2
CONECT      OBW    2 CBV  PBX
CONECT      PBX    4 OBW  OBY  OBZ  OCA
CONECT      OBY    1 PBX
CONECT      OBZ    2 PBX HOBZ
CONECT      OCA    2 PBX  PAA
CONECT      PAA    4 OCA  OAB  OAC  O5'
CONECT      OAB    1 PAA
CONECT      OAC    2 PAA HOAC
CONECT      O5'    2 PAA  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      H8     1 C8
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HCE1    1 CCE
CONECT     HCE2    1 CCE
CONECT      HBK    1 CBK
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBJ3    1 CBJ
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBH3    1 CBH
CONECT      HBF    1 CBF
CONECT     HNAZ    1 NAZ
CONECT     HNAW    1 NAW
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT      HBP    1 CBP
CONECT     HOBQ    1 OBQ
CONECT      HBR    1 CBR
CONECT     HOBS    1 OBS
CONECT      HBT    1 CBT
CONECT     HOBU    1 OBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
xxCONECT     HOBZ    1 OBZ
xxCONECT     HOAC    1 OAC
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    F2N            106
HETSYN     F2N 1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTI
HETSYN   2 F2N DE
HETNAM     F2N [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETNAM   2 F2N ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2
HETNAM   3 F2N ,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[
HETNAM   4 F2N G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN
HETNAM   5 F2N  DIPHOSPHATE
FORMUL      F2N    C36 H43 N9 O16 P2

RESIDUE   F2O      3
CONECT      FE1    1 O
CONECT      FE2    1 O
CONECT      O      2 FE1  FE2
END   
HET    F2O              3
HETNAM     F2O MU-OXO-DIIRON(III)
FORMUL      F2O    Fe2 O1

RESIDUE   F2P     36
CONECT      P1     4 O1   O11  O12  O13
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HD
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   P6
CONECT      O11    2 P1   H11
CONECT      O12    2 P1   H12
CONECT      O13    1 P1
CONECT      P6     4 O6   O61  O62  O63
CONECT      O61    1 P6
CONECT      O62    2 P6   H62
CONECT      O63    2 P6   H63
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      HD     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
xxCONECT      H62    1 O62
xxCONECT      H63    1 O63
END   
HET    F2P             36
HETNAM     F2P 1,6-DI-O-PHOSPHONO-D-ALLITOL
FORMUL      F2P    C6 H16 O12 P2

RESIDUE   F2R     82
CONECT      N1     2 C1   H1
CONECT      C1     3 N1   N2   N4
CONECT      N2     3 C1   C2   H3
CONECT      C2     4 N2   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   N3   C6   H10
CONECT      N3     3 C5   H11  H12
CONECT      C6     3 C5   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   H14
CONECT      N4     3 C1   C7   H15
CONECT      C7     4 N4   O3   C21  H16
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   C9   C20  H17
CONECT      C9     4 C8   O4   H18  H19
CONECT      O4     2 C9   P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     2 P1   H20
CONECT      O6     1 P1
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     2 P2   H21
CONECT      O9     1 P2
CONECT      O10    2 P2   C10
CONECT      C10    4 O10  C11  H22  H23
CONECT      C11    4 C10  O11  C19  H24
CONECT      O11    2 C11  C12
CONECT      C12    4 O11  N5   C18  H25
CONECT      N5     3 C12  C13  C17
CONECT      C13    3 N5   N6   H26
CONECT      N6     2 C13  C14
CONECT      C14    3 N6   C15  C17
CONECT      C15    3 C14  N7   N8
CONECT      N7     3 C15  H27  H28
CONECT      N8     2 C15  C16
CONECT      C16    3 N8   N9   H29
CONECT      N9     2 C16  C17
CONECT      C17    3 N5   C14  N9
CONECT      C18    4 C12  O12  C19  H30
CONECT      O12    2 C18  H31
CONECT      C19    4 C11  C18  O13  H32
CONECT      O13    2 C19  H33
CONECT      C20    4 C8   O14  C21  H34
CONECT      O14    2 C20  H35
CONECT      C21    4 C7   C20  O15  H36
CONECT      O15    2 C21  H37
CONECT      H1     1 N1
CONECT      H3     1 N2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 O2
CONECT      H15    1 N4
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
xxCONECT      H20    1 O5
xxCONECT      H21    1 O8
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 N7
CONECT      H28    1 N7
CONECT      H29    1 C16
CONECT      H30    1 C18
CONECT      H31    1 O12
CONECT      H32    1 C19
CONECT      H33    1 O13
CONECT      H34    1 C20
CONECT      H35    1 O14
CONECT      H36    1 C21
CONECT      H37    1 O15
END   
HET    F2R             82
HETNAM     F2R ADP-ribosyl-L-arginine
FORMUL      F2R    C21 H35 N9 O15 P2

RESIDUE   F2S     89
CONECT      C11    3 C12  C16  C6
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  O2
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C11  C15  H3
CONECT      O1     1 C27
CONECT      C27    3 O1   N1   C26
CONECT      N1     3 C27  C28  C19
CONECT      C28    4 N1   H4   H5   H6
CONECT      C19    3 N1   C18  C20
CONECT      C18    3 C19  N4   H7
CONECT      N4     2 C18  C17
CONECT      C26    3 C27  C25  C21
CONECT      C25    3 C26  C24  H8
CONECT      C24    3 C25  C23  H9
CONECT      C23    3 C24  C22  H10
CONECT      C22    3 C23  C21  H11
CONECT      C21    3 C26  C22  N2
CONECT      N2     3 C21  C29  C20
CONECT      C29    4 N2   C32  C7   H12
CONECT      C20    3 C19  N2   N3
CONECT      N3     2 C20  C17
CONECT      C17    3 N4   N3   N5
CONECT      N5     3 C14  C17  H13
CONECT      C2     4 C1   N6   H14  H15
CONECT      C1     4 C2   C    H16  H17
CONECT      C3     4 C4   N6   H18  H19
CONECT      C4     4 C3   C    H20  H21
CONECT      C      4 C1   C4   N7   H22
CONECT      C31    4 C32  H23  H24  H25
CONECT      C32    4 C29  C31  H26  H27
CONECT      O2     2 C13  C5
CONECT      C5     4 O2   H28  H29  H30
CONECT      C6     3 C11  O3   N6
CONECT      O3     1 C6
CONECT      N6     3 C2   C3   C6
CONECT      N7     3 C    C30  C36
CONECT      C30    4 N7   C33  H32  H33
CONECT      C33    4 C30  N8   H34  H35
CONECT      N8     3 C33  C35  C37
CONECT      C35    4 N8   C36  H37  H38
CONECT      C36    4 N7   C35  H39  H40
CONECT      C37    4 N8   H41  H42  H43
CONECT      C7     4 C29  H44  H45  H46
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C18
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C29
CONECT      H13    1 N5
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C5
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 C37
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 C7
CONECT      H45    1 C7
CONECT      H46    1 C7
END   
HET    F2S             89
HETNAM     F2S 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpipera
HETNAM   2 F2S zin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5
HETNAM   3 F2S ,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FORMUL      F2S    C34 H44 N8 O3

RESIDUE   F2T     33
CONECT      P      4 SP1  OP2  O5'  OP3
CONECT      SP1    2 P    H11
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  F2'  C1'  H2'
CONECT      F2'    1 C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      OP3    2 P   HOP3
CONECT      H11    1 SP1
xxCONECT     HOP3    1 OP3
END   
HET    F2T             33
HETNAM     F2T 2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine
FORMUL      F2T    C9 H12 F1 N2 O7 P1 S1

RESIDUE   F2U     30
CONECT      O01    2 C03  H1
CONECT      C03    4 O01  C06  H2   H3
CONECT      C06    4 C03  O08  C09  H4
CONECT      O08    2 C06  C16
CONECT      C09    4 C06  O11  C13  H5
CONECT      O11    2 C09  H6
CONECT      C13    4 C09  F14  F15  C16
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      C16    4 O08  C13  N18  H7
CONECT      N18    3 C16  C19  C26
CONECT      C19    3 N18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C23  H8
CONECT      C23    3 N21  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C28
CONECT      C26    3 N18  C25  H9
CONECT      C28    2 C25  C29
CONECT      C29    2 C28  H10
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 C16
CONECT      H8     1 N21
CONECT      H9     1 C26
CONECT      H10    1 C29
END   
HET    F2U             30
HETSYN     F2U 2'-deoxy-2',2'-difluoro-5-ethynyluridine
HETNAM     F2U 2'-deoxy-5-ethynyl-2',2'-difluorouridine
FORMUL      F2U    C11 H10 F2 N2 O5

RESIDUE   F2W     33
CONECT      CAM    4 OAK  H1   H2   H3
CONECT      OAK    2 CAM  CAB
CONECT      CAB    3 OAK  CAA  CAC
CONECT      CAA    3 CAB  CAF  H4
CONECT      CAF    3 CAA  CAJ  CAE
CONECT      CAJ    4 CAF  CAI  H5   H6
CONECT      CAI    4 CAJ  NAH  H7   H8
CONECT      NAH    4 CAI  CAO  CAG  H9
CONECT      CAO    4 NAH  H10  H11  H12
CONECT      CAG    4 NAH  CAE  H13  H14
CONECT      CAE    3 CAF  CAG  CAD
CONECT      CAD    3 CAE  CAC  H15
CONECT      CAC    3 CAB  CAD  OAL
CONECT      OAL    2 CAC  CAN
CONECT      CAN    4 OAL  H16  H17  H18
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAA
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 NAH
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAD
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAN
END   
HET    F2W             33
HETNAM     F2W 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-
HETNAM   2 F2W ium
FORMUL      F2W    C12 H18 N1 O2 1+

RESIDUE   F2X     24
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C1
CONECT      C3     4 C4   C11  C7   H1
CONECT      C11    4 C3   H2   H3   H4
CONECT      C7     4 C3   C5   H5   H6
CONECT      C5     3 C7   O3   C2
CONECT      O3     1 C5
CONECT      C1     3 C4   C2   C8
CONECT      C2     3 C5   C1   C6
CONECT      C8     3 C1   C10  H7
CONECT      C10    3 C8   C9   H8
CONECT      C9     3 C10  C6   H9
CONECT      C6     3 C2   C9   O1
CONECT      O1     2 C6   H10
CONECT      H1     1 C3
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 O1
END   
HET    F2X             24
HETNAM     F2X (2~{R})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-1,4-
HETNAM   2 F2X dione
FORMUL      F2X    C11 H10 O3

RESIDUE   F2Y     24
CONECT      OXT    2 C    H1
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H8
CONECT      CE1    3 CD1  F1   CZ
CONECT      F1     1 CE1
CONECT      CD2    3 CG   CE2  H9
CONECT      CE2    3 CD2  F2   CZ
CONECT      F2     1 CE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H10
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD1
CONECT      H9     1 CD2
CONECT      H10    1 OH
END   
HET    F2Y             24
HETNAM     F2Y 3,5-difluoro-L-tyrosine
FORMUL      F2Y    C9 H9 F2 N1 O3

RESIDUE   F2Z     28
CONECT      CAB    4 OAJ  HAE  HAF  HAD
CONECT      OAJ    2 CAB  CAO
CONECT      CAO    3 OAJ  CAE  CAN
CONECT      CAE    3 CAO  CAM  HAH
CONECT      CAM    3 CAE  CAG  CAL
CONECT      CAG    4 CAM  CAK  HAL  HAK
CONECT      CAK    3 CAG  OAC  NAH
CONECT      OAC    1 CAK
CONECT      NAH    3 CAK  CAF  HAM
CONECT      CAF    4 NAH  CAL  HAJ  HAI
CONECT      CAL    3 CAM  CAF  CAD
CONECT      CAD    3 CAL  CAN  HAG
CONECT      CAN    3 CAO  CAD  OAI
CONECT      OAI    2 CAN  CAA
CONECT      CAA    4 OAI  HAC  HAA  HAB
CONECT      HAE    1 CAB
CONECT      HAF    1 CAB
CONECT      HAD    1 CAB
CONECT      HAH    1 CAE
CONECT      HAL    1 CAG
CONECT      HAK    1 CAG
CONECT      HAM    1 NAH
CONECT      HAJ    1 CAF
CONECT      HAI    1 CAF
CONECT      HAG    1 CAD
CONECT      HAC    1 CAA
CONECT      HAA    1 CAA
CONECT      HAB    1 CAA
END   
HET    F2Z             28
HETNAM     F2Z 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one
FORMUL      F2Z    C11 H13 N1 O3

RESIDUE   F30     35
CONECT      C10    3 C02  C05  C09
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C18  H2
CONECT      C20    3 C16  N21  N24
CONECT     BR01    1 C02
CONECT      C02    3 C10 BR01  C03
CONECT      C03    3 C02  N04  H3
CONECT      N04    3 C03  C05  H4
CONECT      C05    3 C10  N04  C06
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  C11
CONECT      C09    3 C10  C08  H7
CONECT      C11    3 C08  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H8
CONECT      C14    3 C15  N13  C19
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C14  C18  H10
CONECT      N21    3 C20  N22  H11
CONECT      N22    2 N21  N23
CONECT      N23    2 N22  N24
CONECT      N24    2 C20  N23
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C03
CONECT      H4     1 N04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C09
CONECT      H8     1 N13
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 N21
END   
HET    F30             35
HETNAM     F30 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carb
HETNAM   2 F30 oxamide
FORMUL      F30    C16 H11 Br N6 O

RESIDUE   F31     23
CONECT      CAA    4 OAH  H1   H2   H3
CONECT      CAB    4 CAI  H4   H5   H6
CONECT      CAE    3 CAF  CAJ  H7
CONECT      CAF    3 CAE  CAK  H8
CONECT      CAG    3 CAK  CAL  H9
CONECT      CAI    3 CAB  CAK  OAD
CONECT      CAJ    3 CAE  CAL  NAC
CONECT      CAK    3 CAF  CAG  CAI
CONECT      CAL    3 CAG  CAJ  OAH
CONECT      NAC    3 CAJ  H10  H11
CONECT      OAD    1 CAI
CONECT      OAH    2 CAA  CAL
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAE
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 NAC
CONECT      H11    1 NAC
END   
HET    F31             23
HETNAM     F31 1-(4-azanyl-3-methoxy-phenyl)ethanone
FORMUL      F31    C9 H11 N1 O2

RESIDUE   F32     56
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  C10  H45
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  N13
CONECT      N13    2 C4   C25
CONECT      C7     3 C8   C24  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C18  S1
CONECT      C18    3 C9   C20  N1
CONECT      C20    3 C18  C24  H20
CONECT      C24    3 C7   C20  H24
CONECT      S1     2 C9   C10
CONECT      C10    3 N45  S1   N1
CONECT      N1     2 C18  C10
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H24    1 C24
END   
HET    F32             56
HETNAM     F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTH
HETNAM   2 F32 IAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-D
HETNAM   3 F32 IOXIDE
FORMUL      F32    C25 H21 N5 O3 S2

RESIDUE   F33     36
CONECT      O      1 C4
CONECT      C4     3 O    N    O10
CONECT      C1     4 O10  C2  H11C H12C
CONECT      N      3 C4   C5   C2
CONECT      C5     3 N    C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      O10    2 C4   C1
CONECT      C8     3 C9   C7   C11
CONECT      C11    3 C8   N2   N1
CONECT      N2     3 C11  C18  H2
CONECT      C18    3 N2   O1   C17
CONECT      O1     1 C18
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C18  C12  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C2     4 C1   N   H21C H22C
CONECT      C16    3 C17  C15  H16
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    F33             36
HETNAM     F33 2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUIN
HETNAM   2 F33 AZOLIN-4-ONE
FORMUL      F33    C17 H13 N3 O3

RESIDUE   F34     30
CONECT      O8     1 C8
CONECT      C8     3 O8   C9   N2
CONECT      C9     4 C8  H91C H92C H93C
CONECT      N2     3 C8   C3   H2
CONECT      C3     4 N2   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HC
CONECT      C7     4 C6   N1  H71C H72C
CONECT      N1     3 C7   C2   H1
CONECT      C2     4 C3   N1  H21C H22C
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 O5
CONECT      H6     1 C6
CONECT      HC     1 O6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 N1
END   
HET    F34             30
HETNAM     F34 N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide
FORMUL      F34    C8 H16 N2 O4

RESIDUE   F35     39
CONECT      O1     1 C2
CONECT      C2     3 O1   N    N1
CONECT      N      3 C2   C1   H
CONECT      C1     4 N    C   H11C H12C
CONECT      C      3 C1   O    N1
CONECT      O      1 C
CONECT      N1     3 C2   C    C3
CONECT      C3     4 N1   C4  H31C H32C
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   C10
CONECT      C10    3 C7   N3   N2
CONECT      N3     3 C10  C17  H3
CONECT      C17    3 N3   O2   C12
CONECT      O2     1 C17
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C17  C11  C13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H      1 N
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    F35             39
HETNAM     F35 3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl
HETNAM   2 F35 ]imidazolidine-2,4-dione
FORMUL      F35    C18 H14 N4 O3

RESIDUE   F36     32
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C8
CONECT      N1     3 C13  C6   H1
CONECT      C6     3 N1   C3   N
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C20  HA
CONECT      O      1 CAA
CONECT      C5     3 C4   C20  H5
CONECT      C4     3 C3   C5   H4
CONECT      N      2 C6   C7
CONECT      C7     3 N    C8   C12
CONECT      C20    3 C1   C5   CAA
CONECT      C8     3 C13  C7   C9
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      CAA    3 O    C20  C
CONECT      C      4 CAA  HC1  HC2  HC3
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 C1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    F36             32
HETNAM     F36 2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one
FORMUL      F36    C16 H12 N2 O2

RESIDUE   F37     39
CONECT      O      1 C2
CONECT      C2     3 O    N1   N
CONECT      N1     3 C2   C3   H1
CONECT      C3     3 N1   O1   C1
CONECT      O1     1 C3
CONECT      N      3 C2   C1   H
CONECT      C1     4 C3   N    C    C4
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   C10
CONECT      C10    3 C7   N3   N2
CONECT      N3     3 C10  C17  H3
CONECT      C17    3 N3   O2   C12
CONECT      O2     1 C17
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C17  C11  C13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 N1
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    F37             39
HETNAM     F37 (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)
HETNAM   2 F37 phenyl]imidazolidine-2,4-dione
FORMUL      F37    C18 H14 N4 O3

RESIDUE   F38     35
CONECT      OAD    1 S
CONECT      OAB    1 S
CONECT      CAF    3 CAG  C1   HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAJ    3 CAI  C1   HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAK    3 CAH  N1   N
CONECT      CAT    3 CAS  CAO  N
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  N1   OAN
CONECT      N10    3 S   H101 H102
CONECT      N1     3 CAK  CAM  H1
CONECT      OAN    1 CAM
CONECT      N      2 CAK  CAT
CONECT      C      4 S    C1   HC1  HC2
CONECT      S      4 OAD  OAB  N10  C
CONECT      C1     3 CAF  CAJ  C
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      H1     1 N1
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    F38             35
HETNAM     F38 [4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesul
HETNAM   2 F38 fonamide
FORMUL      F38    C15 H13 N3 O3 S1

RESIDUE   F39    151
CONECT      C10    4 C12  C8   O5   H1
CONECT      C11    4 C9   O1   O2   H2
CONECT      C12    4 C10  C15  O1   H3
CONECT      C13    4 C14  C16  C17  O2
CONECT      C14    4 C13  C18  H4   H5
CONECT      C15    4 C12  O6   H6   H7
CONECT      C16    4 C13  H8   H9   H10
CONECT      C17    4 C13  H11  H12  H13
CONECT      C18    4 C14  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    3 C19  C25  C27
CONECT      C21    3 C22  O6   O7
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C26  H23  H24
CONECT      C25    4 C20  H25  H26  H27
CONECT      C8     4 C10  C9   O3   H28
CONECT      C9     4 C11  C8   O4   H29
CONECT      C26    4 C24  C28  H30  H31
CONECT      C27    3 C20  C32  H32
CONECT      C28    4 C26  C29  H34  H35
CONECT      C29    4 C28  C30  H36  H37
CONECT      C30    4 C29  C31  H38  H39
CONECT      C31    4 C30  C33  H40  H41
CONECT      C32    3 C27  C35  H42
CONECT      C33    4 C31  C34  H44  H45
CONECT      C34    4 C33  C36  H46  H47
CONECT      C35    3 C32  C37  H48
CONECT      C36    4 C34  H50  H51  H52
CONECT      C37    3 C35  C38  C39
CONECT      C38    4 C37  H54  H55  H56
CONECT      C39    3 C37  C40  H57
CONECT      C40    3 C39  C41  H59
CONECT      C41    3 C40  C42  H61
CONECT      C42    3 C41  C43  C44
CONECT      C43    4 C42  H64  H65  H66
CONECT      C44    3 C42  C51  H67
CONECT      C45    3 C46  C47  C52
CONECT      C46    3 C45  C48  C53
CONECT      C47    3 C45  C49  C54
CONECT      C48    3 C46  C50  C55
CONECT      C49    3 C47  C50  H69
CONECT      C50    3 C48  C49  H70
CONECT      C51    3 C44  C57  H71
CONECT      C52    4 C45  H73  H74  H75
CONECT      C53    3 C46  C56  H76
CONECT      C54    4 C47  H78  H79  H80
CONECT      C55    4 C48  H81  H82  H83
CONECT      C56    3 C53  C58  H84
CONECT      C57    3 C51  C59  H86
CONECT      C58    3 C56  C60  C61
CONECT      C59    3 C57  C62  H89
CONECT      C60    4 C58  H91  H92  H93
CONECT      C61    3 C58  C63  H94
CONECT      C62    3 C59  C64  C65
CONECT      C63    3 C61  C64  H97
CONECT      C64    3 C62  C63  H99
CONECT      C65    4 C62 H101 H102 H103
CONECT      O1     2 C11  C12
CONECT      O2     2 C11  C13
CONECT      O3     2 C8  H104
CONECT      O4     2 C9  H105
CONECT      O5     2 C10 H106
CONECT      O6     2 C15  C21
CONECT      O7     1 C21
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C8
CONECT      H29    1 C9
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H44    1 C33
CONECT      H45    1 C33
CONECT      H46    1 C34
CONECT      H47    1 C34
CONECT      H48    1 C35
CONECT      H50    1 C36
CONECT      H51    1 C36
CONECT      H52    1 C36
CONECT      H54    1 C38
CONECT      H55    1 C38
CONECT      H56    1 C38
CONECT      H57    1 C39
CONECT      H59    1 C40
CONECT      H61    1 C41
CONECT      H64    1 C43
CONECT      H65    1 C43
CONECT      H66    1 C43
CONECT      H67    1 C44
CONECT      H69    1 C49
CONECT      H70    1 C50
CONECT      H71    1 C51
CONECT      H73    1 C52
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C53
CONECT      H78    1 C54
CONECT      H79    1 C54
CONECT      H80    1 C54
CONECT      H81    1 C55
CONECT      H82    1 C55
CONECT      H83    1 C55
CONECT      H84    1 C56
CONECT      H86    1 C57
CONECT      H89    1 C59
CONECT      H91    1 C60
CONECT      H92    1 C60
CONECT      H93    1 C60
CONECT      H94    1 C61
CONECT      H97    1 C63
CONECT      H99    1 C64
CONECT     H101    1 C65
CONECT     H102    1 C65
CONECT     H103    1 C65
CONECT     H104    1 O3
CONECT     H105    1 O4
CONECT     H106    1 O5
END   
HET    F39            151
HETNAM     F39 [(2R,3S,4S,5R,6R)-6-[(10E,12E,14E)-2,6,10,14,19,23-hexa
HETNAM   2 F39 methyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14
HETNAM   3 F39 ,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxa
HETNAM   4 F39 n-2-yl]methyl dodecanoate
FORMUL      F39    C58 H86 O7

RESIDUE   F3A     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      F2A    1 C3A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   F1A  F2A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    F3A             48
HETNAM     F3A 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p
HETNAM   2 F3A hosphoryl]methyl}(hydroxy)phosphoryl]adenosine
FORMUL      F3A    C11 H16 F2 N5 O11 P3

RESIDUE   F3B     12
CONECT      CL6    1 C6
CONECT      C6     3 CL6  C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   CL4  C3
CONECT      CL4    1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   CL2
CONECT      CL2    1 C2
END   
HET    F3B             12
HETNAM     F3B 1,3,5-trichloro-2,4,6-trifluorobenzene
FORMUL      F3B    C6 Cl3 F3

RESIDUE   F3C     46
CONECT      C4     3 N4   C5   N3
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H13
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  C3B
CONECT      O1B    2 PB   H14
CONECT      O2B    1 PB
CONECT      C3B    4 PB   F4B  PG   H15
CONECT      F4B    1 C3B
CONECT      PG     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H16
CONECT      O2G    2 PG   H17
CONECT      O3G    1 PG
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O1B
CONECT      H15    1 C3B
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2G
END   
HET    F3C             46
HETNAM     F3C 2'-deoxy-5'-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](
HETNAM   2 F3C hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
FORMUL      F3C    C10 H17 F1 N3 O12 P3

RESIDUE   F3D     73
CONECT      C1     4 C2   C    H1   H2
CONECT      N1     3 C13  C14  C15
CONECT      C2     3 C1   C3   C25
CONECT      N2     3 N3   C21  H3
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   C5   C17
CONECT      C5     3 C4   C6   H4
CONECT      O1     1 C13
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   O    C16
CONECT      C8     4 C9   O    H6   H7
CONECT      C9     4 C8   N    H8   H9
CONECT      C10    4 C11  N    H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    3 N1   O1   C12
CONECT      C14    4 N1   H16  H17  H18
CONECT      C15    4 N1   H19  H20  H21
CONECT      N      3 C9   C10  H22
CONECT      O      2 C7   C8
CONECT      C16    3 C7   C17  H24
CONECT      C17    3 C4   C16  H25
CONECT      C      4 C1   H26  H27  H28
CONECT      C25    3 C2   C30  C26
CONECT      C30    3 C25  C29  H29
CONECT      C29    3 C30  C28  H30
CONECT      C28    3 C29  C27  H31
CONECT      C27    3 C28  C26  H32
CONECT      C26    3 C25  C27  H33
CONECT      C18    3 C3   C24  C19
CONECT      C24    3 C18  C23  H34
CONECT      C23    3 C24  C22  C21
CONECT      C22    3 C23  N3   H35
CONECT      N3     2 N2   C22
CONECT      C21    3 N2   C23  C20
CONECT      C20    3 C21  C19  H36
CONECT      C19    3 C18  C20  H37
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N2
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 N
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 C30
CONECT      H30    1 C29
CONECT      H31    1 C28
CONECT      H32    1 C27
CONECT      H33    1 C26
CONECT      H34    1 C24
CONECT      H35    1 C22
CONECT      H36    1 C20
CONECT      H37    1 C19
END   
HET    F3D             73
HETNAM     F3D 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-y
HETNAM   2 F3D l]phenoxy}ethyl)amino]-N,N-dimethylbutanamide
FORMUL      F3D    C31 H36 N4 O2

RESIDUE   F3E     22
CONECT      C10    3 C09  C11  H1
CONECT      C02    3 N01  N03  N13
CONECT      C04    3 C05  N03  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  N13
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C10  C08  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C07  C11  H7
CONECT      N01    3 C02  H8   H9
CONECT      N03    2 C02  C04
CONECT      N13    2 C02  C06
CONECT      H1     1 C10
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 N01
CONECT      H9     1 N01
END   
HET    F3E             22
HETNAM     F3E 4-phenylpyrimidin-2-amine
FORMUL      F3E    C10 H9 N3

RESIDUE   F3F     33
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    2 CAF  CAH
CONECT      CAH    2 CAG  CAI
CONECT      CAI    3 CAH  OAM  CAJ
CONECT      OAM    2 CAI  CAL
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 OAM  CAK  CAN
CONECT      CAN    3 CAL  OAY  SAO
CONECT      OAY    1 CAN
CONECT      SAO    2 CAN  CAP
CONECT      CAP    3 SAO  NAT  NAQ
CONECT      NAT    3 CAP  CAS  HAT
CONECT      CAS    3 NAT  CAU  NAR
CONECT      CAU    4 CAS  FAW  FAX  FAV
CONECT      FAW    1 CAU
CONECT      FAX    1 CAU
CONECT      FAV    1 CAU
CONECT      NAR    2 CAS  NAQ
CONECT      NAQ    2 CAP  NAR
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 NAT
END   
HET    F3F             33
HETNAM     F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYL
HETNAM   2 F3F ETHYNYL)FURAN-2-CARBOTHIOATE
FORMUL      F3F    C16 H8 F3 N3 O2 S1

RESIDUE   F3H     39
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      C2'    4 C1'  F2'  C3'  H2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    F3H             39
HETSYN     F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(thymin-1-yl)-D-altr
HETSYN   2 F3H itol-5-dihydrogenphosphate
HETNAM     F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-
HETNAM   2 F3H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol
FORMUL      F3H    C11 H16 F1 N2 O8 P1

RESIDUE   F3I     22
CONECT      O9     2 RH3  H10
CONECT      RH3    5 O9   O12  O14  RH4
CONECT      RH3    5 O10
CONECT      O12    2 RH3  C1
CONECT      O14    2 RH3  H1
CONECT      O15    2 RH4  H3
CONECT      RH4    5 RH3  O15  O13  O11
CONECT      RH4    5 O16
CONECT      O13    2 RH4  H2
CONECT      O11    2 RH4  C1
CONECT      O10    2 RH3  H9
CONECT      O16    2 RH4  H4
CONECT      C1     4 O12  O11  C2   H5
CONECT      C2     4 C1   H6   H7   H8
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H1     1 O14
CONECT      H9     1 O10
CONECT      H10    1 O9
CONECT      H4     1 O16
CONECT      H3     1 O15
CONECT      H2     1 O13
END   
HET    F3I             22
HETNAM     F3I (mi2-acetato-O, O')-hexaaquo-dirhodium (II)
FORMUL      F3I    C2 H10 O8 Rh2

RESIDUE   F3J     87
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   N6   H3   H4
CONECT      C3     4 C4   N6   H5   H6
CONECT      C4     4 C3   C    H7   H8
CONECT      C5     4 O2   H9   H10  H11
CONECT      C6     3 C11  O3   N6
CONECT      C7     4 C29  C32  H12  H13
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  O2
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 N4   N3   N5
CONECT      C18    3 C19  N4   H17
CONECT      C19    3 C18  C20  N1
CONECT      C20    3 C19  N2   N3
CONECT      C21    3 C22  C26  N2
CONECT      C22    3 C21  C23  H18
CONECT      C25    3 C26  C24  H19
CONECT      O1     1 C27
CONECT      C27    3 O1   N1   C26
CONECT      N1     3 C19  C27  C28
CONECT      C28    4 N1   H20  H21  H22
CONECT      N4     2 C17  C18
CONECT      C26    3 C21  C25  C27
CONECT      C24    3 C25  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      N2     3 C20  C21  C29
CONECT      C29    4 C7   N2   C31  H25
CONECT      N3     2 C17  C20
CONECT      N5     3 C14  C17  H26
CONECT      C      4 C1   C4   N7   H27
CONECT      C31    4 C29  C32  H28  H29
CONECT      C32    4 C7   C31  H30  H31
CONECT      O2     2 C5   C13
CONECT      O3     1 C6
CONECT      N6     3 C2   C3   C6
CONECT      N7     3 C    C30  C36
CONECT      C30    4 N7   C33  H33  H34
CONECT      C33    4 C30  N8   H35  H36
CONECT      N8     3 C33  C35  C37
CONECT      C35    4 N8   C36  H38  H39
CONECT      C36    4 N7   C35  H40  H41
CONECT      C37    4 N8   H42  H43  H44
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C22
CONECT      H19    1 C25
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C24
CONECT      H24    1 C23
CONECT      H25    1 C29
CONECT      H26    1 N5
CONECT      H27    1 C
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 C37
END   
HET    F3J             87
HETNAM     F3J 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-y
HETNAM   2 F3J l)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dih
HETNAM   3 F3J ydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FORMUL      F3J    C34 H42 N8 O3

RESIDUE   F3K     73
CONECT      C22    3 C21  C23  N06
CONECT      C17    3 C18  C16 H171
CONECT      C18    3 C17  C15 H181
CONECT      C19    3 C20  N05 H191
CONECT      C20    3 C19  N06 H201
CONECT      C21    3 C22  C28  N05
CONECT      C24    3 C25  C23 H241
CONECT      C11    3 C10  C12 H111
CONECT      C10    3 C11  C09 H101
CONECT      C12    3 C11  N03 H121
CONECT      C13    3 C09  C14  N03
CONECT      C25    3 C24  C28  N07
CONECT      C26    3 C27  N07 H261
CONECT      C28    3 C21  C25  N08
CONECT      C29    3 C30  N09 H291
CONECT      C01    3 C02  C04  BR1
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C06 H031
CONECT      C04    3 C01  C05 H041
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C03  C05  N02
CONECT      C07    3 C08  C09  N01
CONECT      C08    3 C07  C15  N02
CONECT      C09    3 C10  C13  C07
CONECT      C14    3 C13  C15  N04
CONECT      C15    3 C18  C08  C14
CONECT      C16    3 C17  N04 H161
CONECT      C23    3 C22  C24 H231
CONECT      C27    3 C26  N08 H271
CONECT      C30    3 C29  N10 H301
CONECT      C31    3 C32  C33  N10
CONECT      C32    3 C31  C36  N09
CONECT      C33    3 C31  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36  N12
CONECT      C36    3 C32  C35  N11
CONECT      C37    3 C38  N12 H371
CONECT      C38    3 C37  N11 H381
CONECT      N01    2 C05  C07
CONECT      N02    2 C06  C08
CONECT      N03    3 C12  C13  RU1
CONECT      N04    3 C14  C16  RU1
CONECT      N05    3 C19  C21  RU1
CONECT      N06    2 C22  C20
CONECT      N07    2 C25  C26
CONECT      N08    3 C28  C27  RU1
CONECT      N09    3 C29  C32  RU1
CONECT      N10    2 C30  C31
CONECT      N11    3 C36  C38  RU1
CONECT      N12    2 C35  C37
CONECT      BR1    1 C01
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H111    1 C11
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H381    1 C38
END   
HET    F3K             73
HETNAM     F3K Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyri
HETNAM   2 F3K dophenazine)
FORMUL      F3K    C38 H21 Br1 N12 Ru1 6+

RESIDUE   F3M     23
CONECT      N      3 C4   HN   HNA
CONECT      C1     3 O1   C2   O2
CONECT      F1     1 C5
CONECT      O1     2 C1   CA
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C5
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C5
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    C3   C5   H4
CONECT      C5     4 F1   F2   F3   C4
CONECT      CA     4 O1   HA   HAA  HAB
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
END   
HET    F3M             23
HETNAM     F3M methyl 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-p
HETNAM   2 F3M entonate
FORMUL      F3M    C6 H10 F3 N1 O3

RESIDUE   F3N     58
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C    H6
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      C      3 N3'  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H1
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H6     1 N3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 C2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
xxCONECT     HOP3    1 OP3
CONECT      H1     1 N
END   
HET    F3N             58
HETNAM     F3N 3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrog
HETNAM   2 F3N en phosphate)
FORMUL      F3N    C19 H24 N7 O7 P1

RESIDUE   F3O     57
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      C1'    4 C2'  O4'  N9   H3
CONECT      C2'    4 C1'  O2'  C3'  H4
CONECT      O2'    2 C2'  H5
CONECT      C3'    4 C2'  O3'  C4'  H6
CONECT      O3'    2 C3'  C
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 P    C5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H10
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6   H11  H12
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C6   C2
CONECT      C      3 O3'  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H14
CONECT      N      3 CA   H15  H16
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H20
CONECT      CE1    3 CD1  CZ   H21
CONECT      CZ     3 CE1  CE2  H22
CONECT      CE2    3 CZ   CD2  H23
CONECT      CD2    3 CG   CE2  H24
xxCONECT      H1     1 OP1
CONECT      H3     1 C1'
CONECT      H4     1 C2'
CONECT      H5     1 O2'
CONECT      H6     1 C3'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C8
CONECT      H11    1 N6
CONECT      H12    1 N6
CONECT      H13    1 C2
CONECT      H14    1 CA
CONECT      H15    1 N
CONECT      H16    1 N
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CD1
CONECT      H21    1 CE1
CONECT      H22    1 CZ
CONECT      H23    1 CE2
CONECT      H24    1 CD2
CONECT      OP3    2 P    H2
xxCONECT      H2     1 OP3
END   
HET    F3O             57
HETNAM     F3O 3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)
FORMUL      F3O    C19 H23 N6 O8 P1

RESIDUE   F3P     43
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   F    H2
CONECT      C3     4 C2   C4   C10  O1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C3  H101 H102 H103
CONECT      F      1 C2
CONECT      O1     2 C3   PA
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      O1B    1 PB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
END   
HET    F3P             43
HETSYN     F3P 2-FLUOROLINALYL DIPHOSPHATE
HETNAM     F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG
HETNAM   2 F3P EN DIPHOSPHATE
FORMUL      F3P    C10 H23 F1 O7 P2

RESIDUE   F3Q     95
CONECT      C1     4 C2   C5   H1   H2
CONECT      C2     4 C1   C4   H3   H4
CONECT      C3     4 C4   N6   H5   H6
CONECT      C4     4 C2   C3   H7   H8
CONECT      C5     3 C1   N6   C9
CONECT      N6     3 C3   C5   C7
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C41  C42
CONECT      C13    3 C7   C14  C15
CONECT      C14    3 C13  C17  H10
CONECT      C15    3 C13  C21  C34
CONECT      C16    3 C17  O20  C34
CONECT      C17    3 C14  C16  O18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  O20  H11  H24
CONECT      O20    2 C16  C19
CONECT      C21    3 C15  N22  O23
CONECT      N22    3 C21  C24  C26
CONECT      O23    1 C21
CONECT      C24    4 N22  C25  C33  H12
CONECT      C25    4 C24  C28  H13  H14
CONECT      C26    4 N22  C27  H15  H16
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C25  C27  C29
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C27  C31  H20
CONECT      C33    4 C24  N35  H21  H22
CONECT      C34    3 C15  C16  H23
CONECT      N35    3 C33  C36  C40
CONECT      C36    4 N35  C37  H25  H26
CONECT      C37    4 C36  O38  H27  H28
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40  H29  H30
CONECT      C40    4 N35  C39  H31  H32
CONECT      C41    3 N12  C43  C47
CONECT      C42    3 N12  C48  C52
CONECT      C43    3 C41  C44  H33
CONECT      C44    3 C43  C45  H34
CONECT      C45    3 C44  C46  O53
CONECT      C46    3 C45  C47  H35
CONECT      C47    3 C41  C46  H36
CONECT      C48    3 C42  C49  H37
CONECT      C49    3 C48  C50  H38
CONECT      C50    3 C49  C51  H39
CONECT      C51    3 C50  C52  H40
CONECT      C52    3 C42  C51  H41
CONECT      O53    2 C45  H42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C8
CONECT      H10    1 C14
CONECT      H11    1 C19
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H31    1 C40
CONECT      H32    1 C40
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C46
CONECT      H36    1 C47
CONECT      H37    1 C48
CONECT      H38    1 C49
CONECT      H39    1 C50
CONECT      H40    1 C51
CONECT      H41    1 C52
CONECT      H42    1 O53
CONECT      H24    1 C19
END   
HET    F3Q             95
HETNAM     F3Q ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-yl
HETNAM   2 F3Q methyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,
HETNAM   3 F3Q 3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindol
HETNAM   4 F3Q izine-1-carboxamide
FORMUL      F3Q    C43 H42 N4 O6

RESIDUE   F3R     40
CONECT      C15    4 C20  C14  C16  H1
CONECT      C17    4 C16  C18  H2   H3
CONECT      C20    4 C15  C19  H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  N11  H9
CONECT      C03    3 C02  O04  N05
CONECT      O04    1 C03
CONECT      N05    3 C03  C06  H10
CONECT      C06    3 N05  N07  N10
CONECT      N07    3 C06  N08  H11
CONECT      N08    2 N07  N09
CONECT      N09    2 N08  N10
CONECT      N10    2 C06  N09
CONECT      N11    3 C02  C12  H12
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C15  C12  H13  H14
CONECT      C16    4 C15  C17  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    4 C20  C18  H19  H20
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 N05
CONECT      H11    1 N07
CONECT      H12    1 N11
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
END   
HET    F3R             40
HETNAM     F3R N~2~-(cyclohexylacetyl)-N-1H-tetrazol-5-yl-L-alaninamid
HETNAM   2 F3R e
FORMUL      F3R    C12 H20 N6 O2

RESIDUE   F3S      7
CONECT      FE1    3 S1   S2   S3
CONECT      FE3    3 S1   S3   S4
CONECT      FE4    3 S2   S3   S4
CONECT      S1     2 FE1  FE3
CONECT      S2     2 FE1  FE4
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
END   
HET    F3S              7
HETNAM     F3S FE3-S4 CLUSTER
FORMUL      F3S    Fe3 S4

RESIDUE   F3T     20
CONECT      N      3 C4   HN   HNA
CONECT      C1     3 O1   C2   O2
CONECT      F1     1 C5
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C5
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C5
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    C3   C5   H4
CONECT      C5     4 F1   F2   F3   C4
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
END   
HET    F3T             20
HETNAM     F3T 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-pentonic
HETNAM   2 F3T  acid
FORMUL      F3T    C5 H8 F3 N1 O3

RESIDUE   F3U     39
CONECT      C02    3 C03  C27  O01
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C25  O05
CONECT      C06    3 C07  C12  O05
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C10  O09
CONECT      C10    3 C08  C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C06  C11  C13
CONECT      C13    3 C12  C14  C25
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  O17  O18
CONECT      C19    3 C15  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  O23  H8
CONECT      C24    3 C14  C21  H9
CONECT      C25    3 C04  C13  C26
CONECT      C26    3 C25  C27  H10
CONECT      C27    3 C02  C26  H11
CONECT      O01    1 C02
CONECT      O05    2 C04  C06
CONECT      O09    2 C08  H12
CONECT      O17    1 C16
CONECT      O18    2 C16  H13
CONECT      O23    1 C22
CONECT      H1     1 C03
CONECT      H3     1 C07
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 O09
CONECT      H13    1 O18
END   
HET    F3U             39
HETNAM     F3U 4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen
HETNAM   2 F3U -9-yl)benzoic acid
FORMUL      F3U    C21 H12 O6

RESIDUE   F3V     12
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    H4   H5
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    H6   H7   H8
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CA
CONECT      H6     1 CM
CONECT      H7     1 CM
CONECT      H8     1 CM
END   
HET    F3V             12
HETNAM     F3V 1-aminopropan-2-one
FORMUL      F3V    C3 H7 N1 O1

RESIDUE   F3W     49
CONECT      C4     3 C    N    H1
CONECT      C5     3 C6   C2   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C6   C3   H4
CONECT      C7     3 C8   N2   N3
CONECT      C8     3 C7   C9   C16
CONECT      N2     3 C7   C1   C17
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C16  H7
CONECT      N3     2 C7   C
CONECT      C13    3 C10  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    2 C14  N4
CONECT      N4     1 C15
CONECT      C16    3 C8   C12  H10
CONECT      C      3 C4   N3   C1
CONECT      N      2 C4   C3
CONECT      C1     3 N2   C    C2
CONECT      C2     3 C5   C1   C3
CONECT      C3     3 N1   N    C2
CONECT      C17    4 N2   C22  C18  H11
CONECT      C22    4 C17  C21  H12  H13
CONECT      C21    4 C22  C20  H14  H15
CONECT      C20    4 C21  C19  H16  H17
CONECT      C19    4 C20  C18  H18  H19
CONECT      C18    4 C17  C19  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C18
CONECT      H21    1 C18
END   
HET    F3W             49
HETNAM     F3W (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.
HETNAM   2 F3W 0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]p
HETNAM   3 F3W rop-2-enenitrile
FORMUL      F3W    C23 H21 N5

RESIDUE   F3Z     77
CONECT      O1     1 C20
CONECT      C20    3 O1   N5   C19
CONECT      N5     3 C20  C21  H1
CONECT      C21    3 N5   C26  C22
CONECT      C26    3 C21  C25  H2
CONECT      C25    3 C26  C27  C24
CONECT      C27    3 C25  C28  N7
CONECT      C28    3 C27  C32  C29
CONECT      C32    3 C28  C31  H3
CONECT      C31    3 C32  N6   H4
CONECT      N6     2 C31  C30
CONECT      C30    3 N6   C29  H5
CONECT      C29    3 C28  C30  H6
CONECT      N7     2 C27  N8
CONECT      N8     3 N7   C24  H57
CONECT      C24    3 C25  N8   C23
CONECT      C23    3 C24  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C19    4 C20  C    C18  H10
CONECT      C      4 C19  C1   H12  H11
CONECT      C18    4 C19  N    H14  H13
CONECT      N      3 C18  C1   C2
CONECT      C1     4 C    N    H16  H17
CONECT      C2     4 N    C3   H19  H18
CONECT      C3     3 C2   O    N1
CONECT      O      1 C3
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C6   H21  H20
CONECT      C6     4 C7   N2   H23  H22
CONECT      N2     3 C6   C5   C8
CONECT      C5     4 N2   C4   H25  H24
CONECT      C4     4 N1   C5   H27  H26
CONECT      C8     3 N2   C13  C9
CONECT      C13    3 C8   C12  H28
CONECT      C12    3 C13  C11  H29
CONECT      C11    3 C12  C10  C14
CONECT      C10    3 C11  C9   H30
CONECT      C9     3 C8   C10  H31
CONECT      C14    3 C11  N4   N3
CONECT      N4     2 C14  C17
CONECT      C17    3 N4   C16  H32
CONECT      C16    3 C17  C15  H33
CONECT      C15    3 C16  N3   H34
CONECT      N3     2 C14  C15
CONECT      H1     1 N5
CONECT      H2     1 C26
CONECT      H3     1 C32
CONECT      H4     1 C31
CONECT      H5     1 C30
CONECT      H6     1 C29
CONECT      H57    1 N8
CONECT      H8     1 C23
CONECT      H9     1 C22
CONECT      H10    1 C19
CONECT      H12    1 C
CONECT      H11    1 C
CONECT      H14    1 C18
CONECT      H13    1 C18
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H19    1 C2
CONECT      H18    1 C2
CONECT      H21    1 C7
CONECT      H20    1 C7
CONECT      H23    1 C6
CONECT      H22    1 C6
CONECT      H25    1 C5
CONECT      H24    1 C5
CONECT      H27    1 C4
CONECT      H26    1 C4
CONECT      H28    1 C13
CONECT      H29    1 C12
CONECT      H30    1 C10
CONECT      H31    1 C9
CONECT      H32    1 C17
CONECT      H33    1 C16
CONECT      H34    1 C15
END   
HET    F3Z             77
HETNAM     F3Z (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl
HETNAM   2 F3Z )piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indaz
HETNAM   3 F3Z ol-5-yl)pyrrolidine-3-carboxamide
FORMUL      F3Z    C33 H33 N9 O2

RESIDUE   F40     27
CONECT      O      1 C
CONECT      C      3 O    N    C3
CONECT      N      3 C    C1   H
CONECT      C1     3 N    C8   N1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C    C2   C4
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H      1 N
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    F40             27
HETNAM     F40 2-phenyl-3H-quinazolin-4-one
FORMUL      F40    C14 H10 N2 O1

RESIDUE   F41     37
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 N4   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O17
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C13  C18
CONECT      C18    4 O17  O19  H18 H18A
CONECT      O19    2 C14  C18
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    F41             37
HETNAM     F41 N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
FORMUL      F41    C14 H18 N2 O3

RESIDUE   F42     89
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C10
CONECT      C5     3 C4A  C5A  H5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   O8M  C9
CONECT      O8M    2 C8  HM81
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C1I
CONECT      C1I    4 O3P  C2I  C3I H1I1
CONECT      C2I    4 C1I H2I1 H2I2 H2I3
CONECT      C3I    3 C1I  O3I  N1H
CONECT      O3I    1 C3I
CONECT      N1H    3 C3I  C1H HNH1
CONECT      C1H    4 N1H  C2H  C3H H1H1
CONECT      C2H    3 C1H  O2U  O2T
CONECT      O2U    2 C2H  HXU
CONECT      O2T    1 C2H
CONECT      C3H    4 C1H  C4H H3H1 H3H2
CONECT      C4H    4 C3H  C5H H4H1 H4H2
CONECT      C5H    3 C4H  O5H  N1G
CONECT      O5H    1 C5H
CONECT      N1G    3 C5H  C1G HNG1
CONECT      C1G    4 N1G  C2G  C3G H1G1
CONECT      C2G    3 C1G  O2V  O2W
CONECT      O2V    2 C2G  HXV
CONECT      O2W    1 C2G
CONECT      C3G    4 C1G  C4G H3G1 H3G2
CONECT      C4G    4 C3G  C5G H4G1 H4G2
CONECT      C5G    3 C4G  O6G  O7G
CONECT      O6G    2 C5G  HXT
CONECT      O7G    1 C5G
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HC7    1 C7
CONECT     HM81    1 O8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
CONECT     H1I1    1 C1I
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT     HNH1    1 N1H
CONECT     H1H1    1 C1H
CONECT      HXU    1 O2U
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H4H1    1 C4H
CONECT     H4H2    1 C4H
CONECT     HNG1    1 N1G
CONECT     H1G1    1 C1G
CONECT      HXV    1 O2V
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H4G1    1 C4G
CONECT     H4G2    1 C4G
CONECT      HXT    1 O6G
END   
HET    F42             89
HETNAM     F42 COENZYME F420
FORMUL      F42    C29 H36 N5 O18 P1

RESIDUE   F43    113
CONECT      NI     4 NA   NB   NC   ND
CONECT      NA     3 NI   C1A  C4A
CONECT      CHA    4 C1A  C4D HHA1 HHA2
CONECT      C1A    3 NA   CHA  C2A
CONECT      C2A    4 C1A  C3A  C5A  C9A
CONECT      C3A    4 C2A  C4A  CAA  H3A
CONECT      C4A    4 NA   C3A  CHB  H4A
CONECT      C5A    4 C2A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O7A  N8A
CONECT      O7A    1 C6A
CONECT      N8A    3 C6A H8A1 H8A2
CONECT      C9A    4 C2A H9A1 H9A2 H9A3
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CCA HBA1 HBA2
CONECT      CCA    3 CBA  ODA  OEA
CONECT      ODA    2 CCA  HDA
CONECT      OEA    1 CCA
CONECT      NB     3 NI   C1B  C4B
CONECT      CHB    4 C4A  C1B HHB1 HHB2
CONECT      C1B    4 NB   CHB  C2B  N5B
CONECT      C2B    4 C1B  C3B  C8B  C9B
CONECT      C3B    4 C2B  C4B  CAB  H3B
CONECT      C4B    3 NB   C3B  CHC
CONECT      N5B    3 C1B  C6B  H5B
CONECT      C6B    3 N5B  O7B  C8B
CONECT      O7B    1 C6B
CONECT      C8B    4 C2B  C6B H8B1 H8B2
CONECT      C9B    4 C2B H9B1 H9B2 H9B3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CCB HBB1 HBB2
CONECT      CCB    3 CBB  ODB  OEB
CONECT      ODB    1 CCB
CONECT      OEB    2 CCB  HEB
CONECT      NC     3 NI   C1C  C4C
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 NC   CHC  C2C
CONECT      C2C    4 C1C  C3C  C5C  H2C
CONECT      C3C    4 C2C  C4C  C8C  H3C
CONECT      C4C    3 NC   C3C  CHD
CONECT      C5C    4 C2C  C6C H5C1 H5C2
CONECT      C6C    3 C5C  O7C  O8C
CONECT      O7C    1 C6C
CONECT      O8C    2 C6C  H8C
CONECT      C8C    4 C3C  C9C H8C1 H8C2
CONECT      C9C    4 C8C  CAC H9C1 H9C2
CONECT      CAC    3 C9C  OBC  OCC
CONECT      OBC    2 CAC  HBC
CONECT      OCC    1 CAC
CONECT      ND     3 NI   C1D  C4D
CONECT      CHD    3 C4C  C7D  C1D
CONECT      C5D    4 C6D  C2D H5D1 H5D2
CONECT      C6D    4 C5D  C7D H6D1 H6D2
CONECT      C7D    3 CHD  C6D  O8D
CONECT      O8D    1 C7D
CONECT      C9D    4 CAD  C3D H9D1 H9D2
CONECT      CAD    3 C9D  OBD  OCD
CONECT      OBD    1 CAD
CONECT      OCD    2 CAD  HCD
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    4 C5D  C1D  C3D  H2D
CONECT      C3D    4 C9D  C2D  C4D  H3D
CONECT      C4D    4 CHA  ND   C3D  H4D
CONECT      H4A    1 C4A
CONECT     HHA1    1 CHA
CONECT     HHA2    1 CHA
CONECT      H4D    1 C4D
CONECT      H3A    1 C3A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HHB1    1 CHB
CONECT     HHB2    1 CHB
CONECT     H8A1    1 N8A
CONECT     H8A2    1 N8A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HDA    1 ODA
CONECT      H5B    1 N5B
CONECT      H3B    1 C3B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HHC    1 CHC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HEB    1 OEB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT      H8C    1 O8C
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT      HBC    1 OBC
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT      H2D    1 C2D
CONECT     H9D1    1 C9D
CONECT     H9D2    1 C9D
CONECT      H3D    1 C3D
CONECT      HCD    1 OCD
END   
HET    F43            113
HETNAM     F43 FACTOR 430
FORMUL      F43    C42 H51 N6 Ni1 O13 1+

RESIDUE   F44     29
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H2
CONECT      C13    3 C14  C12  H3
CONECT      C15    3 C14  C10  H4
CONECT      C14    3 C13  C15  H5
CONECT      C2     3 C1   C3   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C7     4 C8   C6   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    3 C15  C9   N11
CONECT      C12    3 C13  N11  H13
CONECT      C6     3 C1   C7   N5
CONECT      C4     3 C3   N5   H14
CONECT      N11    2 C10  C12
CONECT      N5     2 C6   C4
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C2
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C4
END   
HET    F44             29
HETNAM     F44 2,2'-(propane-1,3-diyl)dipyridine
FORMUL      F44    C13 H14 N2

RESIDUE   F45     36
CONECT      F      1 C13
CONECT      C13    3 F    C12  C14
CONECT      C12    3 C13  C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C14    3 C13  O2   C15
CONECT      O2     2 C14  H3
CONECT      C15    3 C14  C10  H4
CONECT      C10    3 C11  C15  C9
CONECT      C9     3 C10  O1   C8
CONECT      O1     1 C9
CONECT      C8     3 C9   C7   N
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H7
CONECT      N      2 C8   C4
CONECT      C4     3 C5   N    C3
CONECT      C3     3 C4   C2   C16
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   C    H9
CONECT      C16    3 C3   C17  H10
CONECT      C17    3 C16  O3   C
CONECT      O3     2 C17  H11
CONECT      C      3 C1   C17  O
CONECT      O      2 C    H12
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 O2
CONECT      H4     1 C15
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C16
CONECT      H11    1 O3
CONECT      H12    1 O
END   
HET    F45             36
HETNAM     F45 [6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydrox
HETNAM   2 F45 yphenyl)methanone
FORMUL      F45    C18 H12 F1 N1 O4

RESIDUE   F46     72
CONECT      OAA    1 CBD
CONECT      OAB    1 CBE
CONECT      FAC    1 CBH
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CBJ  HAG
CONECT      CAH    3 CAF  CBJ  HAH
CONECT      CAI    3 CAK  CBF  HAI
CONECT      CAJ    3 CAN  CBG  HAJ
CONECT      CAK    3 CAI  CBH  HAK
CONECT      CAL    3 CAM  CBI  HAL
CONECT      CAM    3 CAL  CBK  HAM
CONECT      CAN    3 CAJ  CBN  HAN
CONECT      CAO    3 CBF  CBL  HAO
CONECT      CAP    3 CBG  CBM  HAP
CONECT      CAQ    3 CBI  CBO  HAQ
CONECT      CAR    4 CAU  OBA  HAR HARA
CONECT      CAS    4 CAV  OBA  HAS HASA
CONECT      CAT    4 CAW  OBB  HAT HATA
CONECT      CAU    4 CAR  NBP  HAU HAUA
CONECT      CAV    4 CAS  NBP  HAV HAVA
CONECT      CAW    4 CAT  NBP  HAW HAWA
CONECT      CAX    4 OBC  CBK  HAX HAXA
CONECT      NAY    3 CBD  CBL HNAY
CONECT      NAZ    3 CBF  CBG HNAZ
CONECT      OBA    2 CAR  CAS
CONECT      OBB    2 CAT  CBI
CONECT      OBC    2 CAX  CBM
CONECT      CBD    3 OAA  NAY  CBJ
CONECT      CBE    3 OAB  CBN  CBO
CONECT      CBF    3 CAI  CAO  NAZ
CONECT      CBG    3 CAJ  CAP  NAZ
CONECT      CBH    3 FAC  CAK  CBL
CONECT      CBI    3 CAL  CAQ  OBB
CONECT      CBJ    3 CAG  CAH  CBD
CONECT      CBK    3 CAM  CAX  CBO
CONECT      CBL    3 CAO  NAY  CBH
CONECT      CBM    3 CAP  OBC  CBN
CONECT      CBN    3 CAN  CBE  CBM
CONECT      CBO    3 CAQ  CBE  CBK
CONECT      NBP    3 CAU  CAV  CAW
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
END   
HET    F46             72
HETNAM     F46 N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,1
HETNAM   2 F46 1-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
FORMUL      F46    C33 H30 F1 N3 O5

RESIDUE   F47     36
CONECT      F24    1 C21
CONECT      N5     3 C6   C9   N4
CONECT      N7     2 C6   N8
CONECT      C18    3 C23  C1   C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C1     3 C18  C2   N4
CONECT      C2     3 C1   N3   H2
CONECT      C6     3 N5   N7   N3
CONECT      C11    3 C12  C16  C10
CONECT      C13    3 C12  C14  H13
CONECT      N3     2 C2   C6
CONECT      C15    3 C14  C16  H15
CONECT      C12    3 C11  C13  H12
CONECT      C14    3 C13  C15  O17
CONECT      O17    2 C14  H17
CONECT      C16    3 C11  C15  H16
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     3 N5   C10  N8
CONECT      N4     2 N5   C1
CONECT      N8     2 N7   C9
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F24  C22  C20
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
END   
HET    F47             36
HETNAM     F47 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri
HETNAM   2 F47 azin-3-yl]methyl]phenol
FORMUL      F47    C17 H12 F1 N5 O1

RESIDUE   F48     48
CONECT      C4     3 C    N    H1
CONECT      C5     3 C6   C2   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C6   C3   H4
CONECT      C7     3 C8   N2   N3
CONECT      C8     3 C7   C9   O
CONECT      N2     3 C7   C15  C1
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  O
CONECT      C12    4 C11  C13  H7   H8
CONECT      N3     2 C7   C
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    2 C13  N4
CONECT      C15    4 N2   C20  C16  H11
CONECT      N4     1 C14
CONECT      O      2 C8   C11
CONECT      C      3 C4   N3   C1
CONECT      N      2 C4   C3
CONECT      C1     3 N2   C    C2
CONECT      C2     3 C5   C1   C3
CONECT      C3     3 N1   N    C2
CONECT      C20    4 C15  C19  H12  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      C17    4 C18  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 C16
END   
HET    F48             48
HETNAM     F48 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,
HETNAM   2 F48 6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop
HETNAM   3 F48 anenitrile
FORMUL      F48    C21 H21 N5 O1

RESIDUE   F49     35
CONECT      O23    1 C10
CONECT      C10    3 O23  N12  N8
CONECT      N12    3 C10  C19  C13
CONECT      C19    4 N12  C20  H1   H2
CONECT      C20    3 C19  O22  O21
CONECT      O22    2 C20  H3
CONECT      O21    1 C20
CONECT      C13    3 N12  C11  H4
CONECT      C11    3 C13  C9   H5
CONECT      C9     3 C11  O18  N8
CONECT      O18    1 C9
CONECT      N8     3 C10  C9   C7
CONECT      C7     4 N8   C1   H6   H7
CONECT      C1     3 C7   C3   C2
CONECT      C3     3 C1   O24  C5
CONECT      O24    2 C3   C25
CONECT      C25    4 O24  H8   H9   H10
CONECT      C5     3 C3   BR7  C6
CONECT      BR7    1 C5
CONECT      C6     3 C5   BR6  C4
CONECT      BR6    1 C6
CONECT      C4     3 C6   BR5  C2
CONECT      BR5    1 C4
CONECT      C2     3 C1   C4   BR4
CONECT      BR4    1 C2
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 O22
CONECT      H4     1 C13
CONECT      H5     1 C11
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C25
END   
HET    F49             35
HETNAM     F49 [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-d
HETNAM   2 F49 ihydropyrimidin-1(2H)-yl]acetic acid
FORMUL      F49    C14 H10 Br4 N2 O5

RESIDUE   F4A     29
CONECT      O26    1 C17
CONECT      C17    3 O26  N27  C14
CONECT      N27    3 C17  H1   H2
CONECT      C14    3 C17  C15  C13
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C11  H4
CONECT      C11    3 C16  C12  N10
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C14  C12  H6
CONECT      N10    3 C11  C2   H7
CONECT      C2     3 N10  N3   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H8
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   N7
CONECT      C1     3 C2   C6   N9
CONECT      N7     3 C6   C8   H9
CONECT      C8     3 N7   N9   H10
CONECT      N9     2 C1   C8
CONECT      H1     1 N27
CONECT      H2     1 N27
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N10
CONECT      H8     1 C4
CONECT      H9     1 N7
CONECT      H10    1 C8
END   
HET    F4A             29
HETNAM     F4A 4-[(9H-purin-6-yl)amino]benzamide
FORMUL      F4A    C12 H10 N6 O1

RESIDUE   F4B     46
CONECT      C4     3 C    N    H1
CONECT      C5     3 C6   C2   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C6   C3   H4
CONECT      C7     3 C8   N2   N3
CONECT      C8     3 C7   C9   O
CONECT      N2     3 C7   C15  C1
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  O
CONECT      C12    3 C11  C13  H7
CONECT      N3     2 C7   C
CONECT      C13    3 C12  C14  H8
CONECT      C14    2 C13  N4
CONECT      C15    4 N2   C20  C16  H9
CONECT      N4     1 C14
CONECT      O      2 C8   C11
CONECT      C      3 C4   N3   C1
CONECT      N      2 C4   C3
CONECT      C1     3 N2   C    C2
CONECT      C2     3 C5   C1   C3
CONECT      C3     3 N1   N    C2
CONECT      C20    4 C15  C19  H10  H11
CONECT      C19    4 C20  C18  H12  H13
CONECT      C18    4 C19  C17  H14  H15
CONECT      C17    4 C18  C16  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C16
CONECT      H19    1 C16
END   
HET    F4B             46
HETNAM     F4B (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.
HETNAM   2 F4B 0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-
HETNAM   3 F4B yl]prop-2-enenitrile
FORMUL      F4B    C21 H19 N5 O1

RESIDUE   F4C     50
CONECT      N1     3 C8   C2   N2
CONECT      N3     3 C6   C11  HN3
CONECT      C4     3 C10  N2   C3
CONECT      C5     4 C7   F1   F2   F3
CONECT      C6     3 N3   C1   O2
CONECT      C7     3 C5   C17  C9
CONECT      C8     3 N1   C13  C12
CONECT      C10    3 C4   C20  C21
CONECT      C13    3 C8   C15  H13
CONECT      C15    3 C13  C14  H15
CONECT      C17    3 C7   C23  H17
CONECT      C20    3 C10  C18  H20
CONECT      C21    3 C10  C19  H21
CONECT      C22    3 C24  C9   H22
CONECT      C24    3 C22  C23  H24
CONECT      F4     1 C14
CONECT      C14    3 C15  F4   C16
CONECT      C16    3 C14  C12  H16
CONECT      C12    3 C8   C16  H12
CONECT      C2     3 N1   O1   C1
CONECT      O1     1 C2
CONECT      N2     2 N1   C4
CONECT      C18    3 C20  N4   H18
CONECT      C19    3 C21  N4   H19
CONECT      N4     2 C18  C19
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C6   C2   C3
CONECT      O2     1 C6
CONECT      C11    4 N3   C9   H11 H11A
CONECT      C9     3 C7   C22  C11
CONECT      C23    3 C17  C24  H23
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      F3     1 C5
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H23    1 C23
END   
HET    F4C             50
HETNAM     F4C 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoro
HETNAM   2 F4C methyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
FORMUL      F4C    C24 H16 F4 N4 O2

RESIDUE   F4D     58
CONECT      O4     1 S1
CONECT      S1     4 O4   O3   C18  N2
CONECT      O3     1 S1
CONECT      C18    3 S1   C23  C19
CONECT      C23    3 C18  C22  H1
CONECT      C22    3 C23  C21  H2
CONECT      C21    3 C22  F1   C20
CONECT      F1     1 C21
CONECT      C20    3 C21  C19  H3
CONECT      C19    3 C18  C20  H4
CONECT      N2     3 S1   C1   H5
CONECT      C1     3 N2   C2   C5
CONECT      C2     3 C1   O1   N1
CONECT      O1     2 C2   C6
CONECT      C6     3 O1   C12  C8
CONECT      C12    3 C6   C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C11  C25  C9
CONECT      C25    3 C10  N6   N5
CONECT      N6     2 C25  H8
CONECT      N5     3 C25  H9   H10
CONECT      C9     3 C10  C8   H11
CONECT      C8     3 C6   C9   H12
CONECT      C5     3 C1   C4   H13
CONECT      C4     3 C5   C3   H14
CONECT      C3     3 C4   N1   O2
CONECT      N1     2 C2   C3
CONECT      O2     2 C3   C7
CONECT      C7     3 O2   C17  C13
CONECT      C17    3 C7   C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C24  C14
CONECT      C24    3 C15  N4   N3
CONECT      N4     3 C24  H17  H18
CONECT      N3     2 C24  H19
CONECT      C14    3 C15  C13  H20
CONECT      C13    3 C7   C14  H21
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 N2
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 N6
CONECT      H9     1 N5
CONECT      H10    1 N5
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 N4
CONECT      H18    1 N4
CONECT      H19    1 N3
CONECT      H20    1 C14
CONECT      H21    1 C13
END   
HET    F4D             58
HETNAM     F4D 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-
HETNAM   2 F4D diyl)bis(oxy)]dibenzenecarboximidamide
FORMUL      F4D    C25 H21 F1 N6 O4 S1

RESIDUE   F4E     19
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C05  C11  H2
CONECT      C01    4 O02  H3   H4   H5
CONECT      C03    3 C05  O02  O04
CONECT      C05    3 N12  C03  C06
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C11  O08
CONECT      C09    3 C10  O08  H7
CONECT      C11    3 C10  N12  C07
CONECT      O02    2 C01  C03
CONECT      O04    1 C03
CONECT      O08    2 C07  C09
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C06
CONECT      H7     1 C09
END   
HET    F4E             19
HETNAM     F4E methyl 4~{H}-furo[3,2-b]pyrrole-5-carboxylate
FORMUL      F4E    C8 H7 N1 O3

RESIDUE   F4F     42
CONECT      C11    4 C12  C02  C10  H1
CONECT      C12    4 C11  C13  C15  O14
CONECT      C13    4 C12  H2   H3   H4
CONECT      C15    4 C12  C16  H5   H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C17    4 C16  C18  C10  H9
CONECT      C18    4 C17  C19  C20  H10
CONECT      C19    4 C18  H11  H12  H13
CONECT      C20    4 C18  H14  H15  H16
CONECT      C02    3 C11  O01  O03
CONECT      C04    4 C05  O03  H17  H18
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  O07  O08
CONECT      C09    3 C05  C10  H19
CONECT      C10    4 C11  C17  C09  H20
CONECT      O01    1 C02
CONECT      O03    2 C02  C04
CONECT      O07    1 C06
CONECT      O08    2 C06  H21
CONECT      O14    2 C12  H22
CONECT      H1     1 C11
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C04
CONECT      H18    1 C04
CONECT      H19    1 C09
CONECT      H20    1 C10
CONECT      H21    1 O08
CONECT      H22    1 O14
END   
HET    F4F             42
HETNAM     F4F (5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-p
HETNAM   2 F4F ropan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carb
HETNAM   3 F4F oxylic acid
FORMUL      F4F    C15 H22 O5

RESIDUE   F4G     28
CONECT      O17    1 C16
CONECT      C16    3 O17  N18  C1
CONECT      N18    3 C16  H1   H2
CONECT      C1     3 C16  C6   C2
CONECT      C6     3 C1   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   N3   H5
CONECT      N3     3 C4   C9   C2
CONECT      C9     3 N3   C8   C10
CONECT      C8     3 C9   N7   H6
CONECT      N7     2 C8   C2
CONECT      C2     3 C1   N3   N7
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  N12  H9
CONECT      N12    2 C13  C11
CONECT      C11    3 C10  N12  H10
CONECT      H1     1 N18
CONECT      H2     1 N18
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C11
END   
HET    F4G             28
HETNAM     F4G 3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide
FORMUL      F4G    C13 H10 N4 O1

RESIDUE   F4H     39
CONECT      P      4 O6'  O1P  O2P  O3P
CONECT      N1     3 C2   C6   C2'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 C2'  O5'  H1' H1'A
CONECT      C2'    4 N1   C1'  C3'  H2'
CONECT      C3'    4 C2'  F3'  C4'  H3'
CONECT      F3'    1 C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 P    C6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      O1P    2 P    H15
CONECT      O2P    1 P
CONECT      O3P    2 P    H16
xxCONECT      H15    1 O1P
xxCONECT      H16    1 O3P
END   
HET    F4H             39
HETNAM     F4H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-
HETNAM   2 F4H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-mannitol
FORMUL      F4H    C11 H16 F1 N2 O8 P1

RESIDUE   F4J     28
CONECT      O20    1 C17
CONECT      C17    3 O20  N18  C14
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C13  H1
CONECT      C13    3 C19  C12  C14
CONECT      C12    3 C13  C11  H2
CONECT      C14    3 C17  C13  C15
CONECT      C15    3 C14  C16  H3
CONECT      C16    3 C15  C11  H4
CONECT      C11    3 C12  C16  N10
CONECT      N10    3 C11  C1   H5
CONECT      C1     3 N10  N6   C2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N4   H6
CONECT      N4     2 C5   C3
CONECT      C2     3 C1   N9   C3
CONECT      N9     3 C2   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C3
CONECT      C3     3 N4   C2   N7
CONECT      H1     1 C19
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C16
CONECT      H5     1 N10
CONECT      H6     1 C5
CONECT      H7     1 N9
CONECT      H8     1 C8
END   
HET    F4J             28
HETNAM     F4J 5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one
FORMUL      F4J    C13 H8 N6 O1

RESIDUE   F4K     24
CONECT      C10    3 C11  N09  H1
CONECT      C13    3 C12  N09  H2
CONECT      C02    4 C03  O01  H3   H4
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  N09
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C03  C07  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      N09    3 C10  C13  C06
CONECT      O01    2 C02  H11
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 O01
END   
HET    F4K             24
HETNAM     F4K (4-pyrrol-1-ylphenyl)methanol
FORMUL      F4K    C11 H11 N1 O1

RESIDUE   F4L     48
CONECT      C10    4 C09  C11  H1   H2
CONECT      C15    3 C11  C14  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C09  N21  O27
CONECT      C22    3 N21  N23  N26
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  N08
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  C06  C07
CONECT      C05    4 C04  H4   H5   H6
CONECT      C06    4 C04  H7   H8   H9
CONECT      C07    4 C04  H10  H11  H12
CONECT      N08    3 C02  C09  H13
CONECT      C09    4 C10  C20  N08  H14
CONECT      C11    3 C10  C15  C12
CONECT      C12    3 C11  N13  H15
CONECT      N13    3 C12  C14  H16
CONECT      C14    3 C15  N13  C19
CONECT      C16    3 C15  C17  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N21    3 C20  C22  H20
CONECT      N23    3 C22  N24  H21
CONECT      N24    2 N23  N25
CONECT      N25    2 N24  N26
CONECT      N26    2 C22  N25
CONECT      O27    1 C20
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 N08
CONECT      H14    1 C09
CONECT      H15    1 C12
CONECT      H16    1 N13
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 N21
CONECT      H21    1 N23
END   
HET    F4L             48
HETNAM     F4L Nalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-trypt
HETNAM   2 F4L ophanamide
FORMUL      F4L    C17 H21 N7 O3

RESIDUE   F4M    100
CONECT      O96    1 C5
CONECT      C5     3 O96  N2   H2
CONECT      N2     3 C5   C6   C3
CONECT      C6     3 N2   C7   C9
CONECT      C7     3 C6   N4   N3
CONECT      N4     3 C7   C8   H1
CONECT      C8     3 N4   N6   N5
CONECT      N6     3 C8   H4   H5
CONECT      N5     2 C8   C9
CONECT      C9     3 C6   N5   O1
CONECT      O1     1 C9
CONECT      N3     3 C7   C2   H3
CONECT      C2     4 N3   C1   C3   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C3     4 N2   C2   C4   H43
CONECT      C4     4 C3   C31  N1   H10
CONECT      C31    4 C4   H11  H12  H13
CONECT      N1     3 C4   C10  H14
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C15    3 C10  C14  H17
CONECT      C14    3 C15  C13  H18
CONECT      C13    3 C12  C14  C16
CONECT      C16    4 C13  C17  H19  H44
CONECT      C17    4 C16  O16  C18  H20
CONECT      O16    2 C17  H45
CONECT      C18    4 C17  O15  C19  H21
CONECT      O15    2 C18  H22
CONECT      C19    4 C18  O14  C20  H23
CONECT      O14    2 C19  H24
CONECT      C20    4 C19  O2   H25  H26
CONECT      O2     2 C20  C21
CONECT      C21    4 O2   C22  O3   H27
CONECT      C22    4 C21  O13  C23  H28
CONECT      O13    2 C22  H29
CONECT      C23    4 C22  O12  C24  H30
CONECT      O12    2 C23  H31
CONECT      O3     2 C21  C24
CONECT      C24    4 C23  O3   C25  H32
CONECT      C25    4 C24  O4   H33  H34
CONECT      O4     2 C25  P
CONECT      P      4 O4   O5   O6   O7
CONECT      O5     1 P
CONECT      O6     2 P    H35
CONECT      O7     2 P    C26
CONECT      C26    4 O7   C30  C27  H36
CONECT      C30    3 C26  O10  O11
CONECT      O10    2 C30  H37
CONECT      O11    1 C30
CONECT      C27    4 C26  C28  H38  H39
CONECT      C28    4 C27  C29  H40  H41
CONECT      C29    3 C28  O9   O8
CONECT      O9     1 C29
CONECT      O8     2 C29  H42
CONECT      H2     1 C5
CONECT      H4     1 N6
CONECT      H5     1 N6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C4
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 N1
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 O15
CONECT      H23    1 C19
CONECT      H24    1 O14
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 O13
CONECT      H30    1 C23
CONECT      H31    1 O12
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C25
xxCONECT      H35    1 O6
CONECT      H36    1 C26
CONECT      H37    1 O10
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C28
CONECT      H41    1 C28
CONECT      H42    1 O8
CONECT      H1     1 N4
CONECT      H3     1 N3
CONECT      H6     1 C2
CONECT      H43    1 C3
CONECT      H44    1 C16
CONECT      H45    1 O16
END   
HET    F4M            100
HETSYN     F4M N5-formyl-tetrahydromethanopterin
HETNAM     F4M 1-[4-({(1R)-1-[(6S,7R)-2-amino-5-formyl-7-methyl-4-oxo-
HETNAM   2 F4M 1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-
HETNAM   3 F4M 1-deoxy-5 -O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(
HETNAM   4 F4M hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol
FORMUL      F4M    C31 H45 N6 O17 P1

RESIDUE   F4N     41
CONECT      O11    1 S9
CONECT      C7     4 C1   H1   H2   H3
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   S9
CONECT      N8     3 C4   O22  O21
CONECT      O22    1 N8
CONECT      O21    1 N8
CONECT      S9     4 O11  C6   O10  N12
CONECT      O10    1 S9
CONECT      N12    3 S9   C13  N14
CONECT      C13    4 N12  H7   H8   H9
CONECT      N14    2 N12  C15
CONECT      C15    3 N14  C17  H10
CONECT      C17    3 C15  C16  N18
CONECT      C16    3 C17  N20  H11
CONECT      N20    2 C16  C19
CONECT      C19    3 N20  N18  C26
CONECT      N18    3 C17  C19  C23
CONECT      C23    3 N18  C24  H12
CONECT      C24    3 C23  BR2  C25
CONECT      BR2    1 C24
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C19  C25  H14
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C26
END   
HET    F4N             41
HETNAM     F4N ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)meth
HETNAM   2 F4N ylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamid
HETNAM   3 F4N e
FORMUL      F4N    C16 H14 Br1 N5 O4 S1

RESIDUE   F4O    108
CONECT      C01    4 CAU  H1   H2   H3
CONECT      CAA    3 CAB  CAF  CAO
CONECT      CAB    3 CAA  CAC  OAP
CONECT      CAC    3 CAB  CAD  CAQ
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAA  CAE  OAK
CONECT      CAG    3 CAD  CAH  OBV
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  NAN
CONECT      CAJ    3 CAE  CAI  OAL
CONECT      CAM    4 CAH  H4   H5   H6
CONECT      CAO    4 CAA  H7   H8   H9
CONECT      CAQ    3 CAC  CAR  OAS
CONECT      CAR    3 CAQ  CAT  CAV
CONECT      CAT    3 CAR  CAU  H10
CONECT      CAU    4 C01  CAT  CAW  O02
CONECT      CAV    4 CAR  H11  H12  H13
CONECT      CAW    4 CAU  CBL  O01  H53
CONECT      CAX    4 OAP  H14  H15  H16
CONECT      CAY    3 CBA  NAN  OAZ
CONECT      CBA    3 CAY  CBB  CBC
CONECT      CBB    3 CBA  CBD  H17
CONECT      CBC    4 CBA  H18  H19  H20
CONECT      CBD    3 CBB  CBE  H21
CONECT      CBE    3 CBD  CBF  H22
CONECT      CBF    4 CBE  CBG  CBR  H23
CONECT      CBG    4 CBF  CBH  O03  H24
CONECT      CBH    4 CBG  CBI  CBS  H25
CONECT      CBI    4 CBH  CBJ  OBQ  H26
CONECT      CBJ    4 CBI  CBK  CBZ  H27
CONECT      CBK    4 CBJ  CBL  OBP  H28
CONECT      CBL    4 CAW  CBK  CBN  H29
CONECT      CBN    4 CBL  H30  H31  H32
CONECT      CBR    4 CBF  H33  H34  H35
CONECT      CBS    4 CBH  H36  H37  H38
CONECT      CBX    3 CBY  OBV  OBW
CONECT      CBY    4 CBX  H39  H40  H41
CONECT      CBZ    3 CBJ  OCA  OCB
CONECT      CCC    4 OCB  H42  H43  H44
CONECT      NAN    3 CAI  CAY  H45
CONECT      O01    2 CAW  H52
CONECT      O02    2 CAU  H46
CONECT      O03    2 CBG  H47
CONECT      OAK    2 CAF  H48
CONECT      OAL    2 CAJ  H49
CONECT      OAP    2 CAB  CAX
CONECT      OAS    1 CAQ
CONECT      OAZ    1 CAY
CONECT      OBP    2 CBK  H50
CONECT      OBQ    2 CBI  H51
CONECT      OBV    2 CAG  CBX
CONECT      OBW    1 CBX
CONECT      OCA    1 CBZ
CONECT      OCB    2 CBZ  CCC
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAT
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H13    1 CAV
CONECT      H14    1 CAX
CONECT      H15    1 CAX
CONECT      H16    1 CAX
CONECT      H17    1 CBB
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CBD
CONECT      H22    1 CBE
CONECT      H23    1 CBF
CONECT      H24    1 CBG
CONECT      H25    1 CBH
CONECT      H26    1 CBI
CONECT      H27    1 CBJ
CONECT      H28    1 CBK
CONECT      H29    1 CBL
CONECT      H30    1 CBN
CONECT      H31    1 CBN
CONECT      H32    1 CBN
CONECT      H33    1 CBR
CONECT      H34    1 CBR
CONECT      H35    1 CBR
CONECT      H36    1 CBS
CONECT      H37    1 CBS
CONECT      H38    1 CBS
CONECT      H39    1 CBY
CONECT      H40    1 CBY
CONECT      H41    1 CBY
CONECT      H42    1 CCC
CONECT      H43    1 CCC
CONECT      H44    1 CCC
CONECT      H45    1 NAN
CONECT      H46    1 O02
CONECT      H47    1 O03
CONECT      H48    1 OAK
CONECT      H49    1 OAL
CONECT      H50    1 OBP
CONECT      H51    1 OBQ
CONECT      H52    1 O01
CONECT      H53    1 CAW
END   
HET    F4O            108
HETNAM     F4O 6-methoxy-streptovaricin C
FORMUL      F4O    C40 H53 N1 O14

RESIDUE   F4P     47
CONECT      C12    3 C13  C11  H12
CONECT      C16    3 C15  C11  H16
CONECT      C17    3 C18  C8   H17
CONECT      C21    3 C20  C8   H21
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C18    3 C17  C19  H18
CONECT      C20    3 C21  C19  H20
CONECT      C5     3 N6   N4   H5
CONECT      C7     3 N6   N2   H7
CONECT      C11    3 C12  C16  C9
CONECT      C8     3 C17  C21  C9
CONECT      C14    3 C13  C15  F28
CONECT      C19    3 C18  C20  F27
CONECT      C1     3 N2   N24  O3
CONECT      C23    4 C22  N24  H23 H23A
CONECT      C25    4 C26  N24  H25 H25A
CONECT      C22    4 C23  N10  H22 H22A
CONECT      C26    4 C25  N10  H26 H26A
CONECT      C9     4 C11  C8   N10  H9
CONECT      N6     2 C5   C7
CONECT      N4     2 C5   N2
CONECT      N2     3 C7   C1   N4
CONECT      N24    3 C1   C23  C25
CONECT      N10    3 C22  C26  C9
CONECT      O3     1 C1
CONECT      F28    1 C14
CONECT      F27    1 C19
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H9     1 C9
END   
HET    F4P             47
HETNAM     F4P 1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylc
HETNAM   2 F4P arbonyl)piperazine
FORMUL      F4P    C20 H19 F2 N5 O1

RESIDUE   F4Q     42
CONECT      C8     3 N9   N7   H8
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      P      4 O1P  O2P  O5'  OP3
CONECT      O1P    1 P
CONECT      O2P    2 P    H3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  C6'  C8'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C8   C4   C1'
CONECT      N7     2 C8   C5
CONECT      O6     1 C6
CONECT      N1     3 C2   C6   H1
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      C3'    4 C4'  C2'  C7'  O3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C7'    4 C3'  C6'  H7' H7''
CONECT      C6'    4 C5'  C7'  C8'  H6'
CONECT      C8'    4 C5'  C6'  H8' H8''
CONECT      O3'    2 C3'  H4
CONECT      H8     1 C8
xxCONECT      H3     1 O2P
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H7'    1 C7'
CONECT     H7''    1 C7'
CONECT      H6'    1 C6'
CONECT      H8'    1 C8'
CONECT     H8''    1 C8'
CONECT      H4     1 O3'
CONECT      OP3    2 P    H6
xxCONECT      H6     1 OP3
END   
HET    F4Q             42
HETNAM     F4Q [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanyl
HETNAM   2 F4Q idene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.
HETNAM   3 F4Q 0^{2,4}]nonan-2-yl] dihydrogen phosphate
FORMUL      F4Q    C13 H16 N5 O7 P1

RESIDUE   F4R     42
CONECT      C18    3 S1   N4   H1
CONECT      S1     1 C18
CONECT      N4     3 C18  C19  H2
CONECT      C19    4 N4   C20  H3   H4
CONECT      C20    4 C19  C21  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C23    4 C22  C24  H11  H12
CONECT      C24    4 C23  C25  H13  H14
CONECT      C25    4 C24  C26  H15  H16
CONECT      C26    4 C25  C27  H17  H18
CONECT      C27    4 C26  C37  H19  H20
CONECT      C37    4 C27  C38  H21  H22
CONECT      C38    4 C37  C39  H23  H24
CONECT      C39    4 C38  H25  H26  H27
CONECT      H1     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C37
CONECT      H22    1 C37
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H2     1 N4
END   
HET    F4R             42
HETNAM     F4R N-dodecylmethanethioamide
FORMUL      F4R    C13 H27 N1 S1

RESIDUE   F4S      7
CONECT      S1     3 FE1  FE2  FE4
CONECT      FE1    2 S1   S2
CONECT      S2     3 FE1  FE2  FE3
CONECT      FE2    3 S1   S2   S3
CONECT      S3     3 FE2  FE3  FE4
CONECT      FE3    2 S2   S3
CONECT      FE4    2 S1   S3
END   
HET    F4S              7
HETSYN     F4S T-CLUSTER
HETNAM     F4S FE4-S3 CLUSTER
FORMUL      F4S    Fe4 S3

RESIDUE   F4T     55
CONECT      OAE    1 SBC
CONECT      SBC    4 OAE  OAD  CAY  NAS
CONECT      OAD    1 SBC
CONECT      CAY    3 SBC  CAJ  CAI
CONECT      CAJ    3 CAY  CAG  H1
CONECT      CAG    3 CAJ  CAW  H2
CONECT      CAW    3 CAG  OAU  CAF
CONECT      OAU    2 CAW  CAB
CONECT      CAB    4 OAU  H3   H4   H5
CONECT      CAF    3 CAW  CAI  H6
CONECT      CAI    3 CAY  CAF  H7
CONECT      NAS    3 SBC  CAZ  H8
CONECT      CAZ    3 NAS  CAL  CBA
CONECT      CAL    3 CAZ  CAX  H9
CONECT      CAX    3 CAL  CAV  CAH
CONECT      CAV    3 CAX  OAT  OAC
CONECT      OAT    2 CAV  CAA
CONECT      CAA    4 OAT  H10  H11  H12
CONECT      OAC    1 CAV
CONECT      CAH    3 CAX  CAK  H13
CONECT      CAK    3 CAH  CBA  H14
CONECT      CBA    3 CAZ  CAK  NBB
CONECT      NBB    3 CBA  CAQ  CAR
CONECT      CAQ    4 NBB  CAO  H15  H16
CONECT      CAR    4 NBB  CAP  H17  H18
CONECT      CAP    4 CAR  CAN  H19  H20
CONECT      CAN    4 CAP  CAM  H21  H22
CONECT      CAM    4 CAN  CAO  H23  H24
CONECT      CAO    4 CAQ  CAM  H25  H26
CONECT      H1     1 CAJ
CONECT      H2     1 CAG
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAF
CONECT      H7     1 CAI
CONECT      H8     1 NAS
CONECT      H9     1 CAL
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAH
CONECT      H14    1 CAK
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAO
CONECT      H26    1 CAO
END   
HET    F4T             55
HETNAM     F4T methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamin
HETNAM   2 F4T o]benzoate
FORMUL      F4T    C21 H26 N2 O5 S1

RESIDUE   F4U     30
CONECT      N      3 CA   CAG  CAI
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    NE2
CONECT      O      1 C
CONECT      CB     4 CA   CG   H2   H3
CONECT      CG     4 CB   CD   H4   H5
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 C    CD   H6
CONECT      CAA    3 CAB  CAF  H7
CONECT      CAB    3 CAA  CAC  OAT
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAI
CONECT      CAG    3 N    CAE  OAS
CONECT      CAI    3 N    CAF  OAR
CONECT      OAR    1 CAI
CONECT      OAS    1 CAG
CONECT      OAT    2 CAB  H10
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 NE2
CONECT      H7     1 CAA
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 OAT
END   
HET    F4U             30
HETNAM     F4U 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxid
HETNAM   2 F4U anyl-isoindole-1,3-dione
FORMUL      F4U    C13 H10 N2 O5

RESIDUE   F4W     30
CONECT      OAH    1 CAQ
CONECT      CAQ    3 OAH  OAR  CAP
CONECT      OAR    2 CAQ  H1
CONECT      CAP    4 CAQ  CAO  H2   H3
CONECT      CAO    4 CAP  CAN  H4   H5
CONECT      CAN    3 CAO  NAM  NAG
CONECT      NAM    2 CAN  CAL
CONECT      CAL    3 NAM  SAK  CAE
CONECT      SAK    2 CAL  CAJ
CONECT      CAJ    3 SAK  CAI  CAD
CONECT      CAI    4 CAJ  CAB  H7   H8
CONECT      CAB    4 CAI  CAC  H9   H10
CONECT      CAC    4 CAB  CAD  H11  H12
CONECT      CAD    3 CAJ  CAC  CAE
CONECT      CAE    3 CAL  CAD  CAF
CONECT      CAF    3 CAE  OAA  NAG
CONECT      OAA    1 CAF
CONECT      NAG    3 CAN  CAF  H6
CONECT      H1     1 OAR
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H6     1 NAG
END   
HET    F4W             30
HETNAM     F4W 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{
HETNAM   2 F4W 2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
FORMUL      F4W    C12 H12 N2 O3 S1

RESIDUE   F4X     83
CONECT      O01    2 C02  C13
CONECT      C02    4 O01  O03  C07  H1
CONECT      O03    2 C02  C04
CONECT      C04    4 O03  C05  C08  H2
CONECT      C05    4 C04  C06  O12  H3
CONECT      C06    4 C05  C07  O10  H4
CONECT      C07    4 C02  C06  O11  H5
CONECT      C08    4 C04  O09  H6   H7
CONECT      O09    2 C08  H8
CONECT      O10    2 C06  H9
CONECT      O11    2 C07  H10
CONECT      O12    2 C05  H11
CONECT      C13    3 O01  C14  C18
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C13  C17  H15
CONECT      C19    3 C16  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  N22  C25
CONECT      N22    3 C21  C23  C32
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    4 C21  C24  C30  C31
CONECT      C26    3 C23  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C24  C28  H22
CONECT      C30    4 C25  H23  H24  H25
CONECT      C31    4 C25  H26  H27  H28
CONECT      C32    4 N22  C33  H29  H30
CONECT      C33    4 C32  C34  H31  H32
CONECT      C34    4 C33  C35  H33  H34
CONECT      C35    4 C34  C36  H35  H36
CONECT      C36    4 C35  C37  H37  H38
CONECT      C37    4 C36  C38  H39  H40
CONECT      C38    4 C37  C39  H41  H42
CONECT      C39    3 C38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  H43
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C08
CONECT      H8     1 O09
CONECT      H9     1 O10
CONECT      H10    1 O11
CONECT      H11    1 O12
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C36
CONECT      H38    1 C36
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 O41
END   
HET    F4X             83
HETNAM     F4X 8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,
HETNAM   2 F4X 5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimeth
HETNAM   3 F4X yl-indol-1-ium-1-yl]octanoic acid
FORMUL      F4X    C32 H42 N1 O8 1+

RESIDUE   F4Z     12
CONECT      C01    3 C02  C07  H1
CONECT      C02    3 C01  C03  CL1
CONECT      C03    3 C02  O04  N05
CONECT      O04    2 C03  H2
CONECT      N05    2 C03  C06
CONECT      C06    3 N05  C07  CL9
CONECT      C07    3 C01  C06  CL8
CONECT      CL8    1 C07
CONECT      CL9    1 C06
CONECT      CL1    1 C02
CONECT      H1     1 C01
CONECT      H2     1 O04
END   
HET    F4Z             12
HETNAM     F4Z  3,5,6-trichloro-2-pyridinol
FORMUL      F4Z    C5 H2 Cl3 N1 O1

RESIDUE   F50      9
CONECT      C      3 O    OXT  CH3
CONECT      OX1    2 OXT  HX1
CONECT      O      1 C
CONECT      OXT    2 C    OX1
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      HX1    1 OX1
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    F50              9
HETNAM     F50 ETHANEPEROXOIC ACID
FORMUL      F50    C2 H4 O3

RESIDUE   F51     42
CONECT      N10    2 C11  C09
CONECT      C11    3 N10  C12  H1
CONECT      C12    3 C11  C07  N13
CONECT      C01    4 C02  H2   H3   H4
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  O05  O06
CONECT      C07    3 C12  C03  C08
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N10  C08  H6
CONECT      C14    3 C02  C15  N13
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C19  C23  H13
CONECT      C25    3 C18  C26  H14
CONECT      C26    3 C15  C25  H15
CONECT      N13    2 C12  C14
CONECT      O05    2 C04  H16
CONECT      O06    1 C04
CONECT      H1     1 C11
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 O05
END   
HET    F51             42
HETNAM     F51 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-c
HETNAM   2 F51 arboxylic acid
FORMUL      F51    C22 H16 N2 O2

RESIDUE   F52     19
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  O05  H2   H3
CONECT      O05    2 C04  C06
CONECT      C06    3 O05  C07  C13
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  CL1  C10
CONECT      CL1    1 C08
CONECT      C10    3 C08  CL2  C12
CONECT      CL2    1 C10
CONECT      C12    3 C10  C13  H5
CONECT      C13    3 C06  C12  CL3
CONECT      CL3    1 C13
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C12
END   
HET    F52             19
HETNAM     F52 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
FORMUL      F52    C8 H5 Cl3 O3

RESIDUE   F53     83
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C27  C29
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O8   O26  C31  H27
CONECT      C29    4 O8   C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    F53             83
HETNAM     F53 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-
HETNAM   2 F53 benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfo
HETNAM   3 F53 nyl}amino]-2-hydroxypropyl}carbamate
FORMUL      F53    C30 H42 N2 O8 S1

RESIDUE   F54     45
CONECT      C09    3 C10  C12  C08
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C14 H111
CONECT      C12    3 C09  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C11  C13  C15
CONECT      C15    3 C14  C28  N16
CONECT      C17    3 C18  C23  N16
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C22  F21
CONECT      C22    3 C20  C23 H221
CONECT      C23    3 C17  C22  C24
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  O26  O27
CONECT      C28    3 C15  C24  C29
CONECT      C29    4 C28 H291 H293 H292
CONECT      F21    1 C20
CONECT      N16    2 C15  C17
CONECT      O26    1 C25
CONECT      O27    2 C25  H1
CONECT      C01    4 C02 H013 H011 H012
CONECT      C02    3 C01  C03  N05
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C08 H041
CONECT      C06    3 C08  N05 CL07
CONECT      C08    3 C09  C04  C06
CONECT      N05    2 C02  C06
CONECT     CL07    1 C06
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H291    1 C29
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT      H1     1 O27
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
END   
HET    F54             45
HETNAM     F54 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-
HETNAM   2 F54 methylquinoline-4-carboxylic acid
FORMUL      F54    C23 H16 Cl1 F1 N2 O2

RESIDUE   F55     41
CONECT      C14    3 C13  C9   H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  CL1  C11
CONECT      CL1    1 C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F55             41
HETSYN     F55 N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucosyl
HETSYN   2 F55 amine; N-{[(4-chlorophenyl)carbonyl]carbamoyl}-D-glucos
HETSYN   3 F55 ylamine; N-{[(4-chlorophenyl)carbonyl]carbamoyl}-glucos
HETSYN   4 F55 ylamine
HETNAM     F55 N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyr
HETNAM   2 F55 anosylamine
FORMUL      F55    C14 H17 Cl1 N2 O7

RESIDUE   F56     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      C4     3 C5   N3   O17
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O15
CONECT      C7     3 C5   C8   O16
CONECT      C8     4 C7   C9   C18  H4
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   C11  C19  H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    4 C13  H12  H13  H14
CONECT      C18    4 C8   H15  H16  H17
CONECT      C19    4 C10  H18  H19  H20
CONECT      N3     3 C2   C4   H3
CONECT      O15    2 C6   H21
CONECT      O16    1 C7
CONECT      O17    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 O15
CONECT      H3     1 N3
END   
HET    F56             40
HETNAM     F56 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyr
HETNAM   2 F56 idin-2-one
FORMUL      F56    C15 H21 N1 O3

RESIDUE   F57    101
CONECT      C2I    4 C2H  H1   H2   H3
CONECT      C2H    4 C2I  C2G  H4   H5
CONECT      C2G    4 C2H  C2F  H6   H7
CONECT      C2F    4 C2G  C2E  H8   H9
CONECT      C2E    4 C2F  C2D  H10  H11
CONECT      C2D    4 C2E  C2C  H12  H13
CONECT      C2C    4 C2D  C2B  H14  H15
CONECT      C2B    4 C2C  C2A  H16  H17
CONECT      C2A    4 C2B  C29  H18  H19
CONECT      C29    4 C2A  C28  H20  H21
CONECT      C28    4 C29  C27  H22  H23
CONECT      C27    4 C28  C26  H24  H25
CONECT      C26    4 C27  C25  H26  H27
CONECT      C25    4 C26  C24  H28  H29
CONECT      C24    4 C25  C23  H30  H31
CONECT      C23    4 C24  C22  H32  H33
CONECT      C22    4 C23  C21  H34  H35
CONECT      C21    3 C22  O22  O21
CONECT      O22    1 C21
CONECT      O21    2 C21  C2
CONECT      C2     4 O21  C1   C3   H36
CONECT      C1     4 C2   O11  H37  H38
CONECT      O11    2 C1   P
CONECT      P      4 O11  O13  O12  O14
CONECT      O13    2 P    H39
CONECT      O12    2 P    H40
CONECT      O14    1 P
CONECT      C3     4 C2   O31  H41  H42
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33  H43  H44
CONECT      C33    4 C32  C34  H45  H46
CONECT      C34    4 C33  C35  H47  H48
CONECT      C35    4 C34  C36  H49  H50
CONECT      C36    4 C35  C37  H51  H52
CONECT      C37    4 C36  C38  H53  H54
CONECT      C38    4 C37  C39  H55  H56
CONECT      C39    4 C38  C3A  H57  H58
CONECT      C3A    4 C39  H59  H60  H61
CONECT      H1     1 C2I
CONECT      H2     1 C2I
CONECT      H3     1 C2I
CONECT      H4     1 C2H
CONECT      H5     1 C2H
CONECT      H6     1 C2G
CONECT      H7     1 C2G
CONECT      H8     1 C2F
CONECT      H9     1 C2F
CONECT      H10    1 C2E
CONECT      H11    1 C2E
CONECT      H12    1 C2D
CONECT      H13    1 C2D
CONECT      H14    1 C2C
CONECT      H15    1 C2C
CONECT      H16    1 C2B
CONECT      H17    1 C2B
CONECT      H18    1 C2A
CONECT      H19    1 C2A
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C2
CONECT      H37    1 C1
CONECT      H38    1 C1
xxCONECT      H39    1 O13
xxCONECT      H40    1 O12
CONECT      H41    1 C3
CONECT      H42    1 C3
CONECT      H43    1 C32
CONECT      H44    1 C32
CONECT      H45    1 C33
CONECT      H46    1 C33
CONECT      H47    1 C34
CONECT      H48    1 C34
CONECT      H49    1 C35
CONECT      H50    1 C35
CONECT      H51    1 C36
CONECT      H52    1 C36
CONECT      H53    1 C37
CONECT      H54    1 C37
CONECT      H55    1 C38
CONECT      H56    1 C38
CONECT      H57    1 C39
CONECT      H58    1 C39
CONECT      H59    1 C3A
CONECT      H60    1 C3A
CONECT      H61    1 C3A
END   
HET    F57            101
HETNAM     F57 (2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octade
HETNAM   2 F57 canoate
FORMUL      F57    C31 H61 O8 P1

RESIDUE   F58     47
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    F58             47
HETSYN     F58 N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucosylamine;
HETSYN   2 F58  N-[(cyclohexylcarbonyl)carbamoyl]-D-glucosylamine; N-[
HETSYN   3 F58 (cyclohexylcarbonyl)carbamoyl]-glucosylamine
HETNAM     F58 N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosyl
HETNAM   2 F58 amine
FORMUL      F58    C14 H24 N2 O7

RESIDUE   F59     51
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  C12
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F59             51
HETNAM     F59 N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyrano
HETNAM   2 F59 sylamine
FORMUL      F59    C20 H22 N2 O7

RESIDUE   F5A     37
CONECT      C06    4 C07  C08  C10  O02
CONECT      C07    4 C06  H73  H72  H71
CONECT      C08    4 C06  H83  H82  H81
CONECT      C09    3 C12  C13  O02
CONECT      C10    3 C06  O03  O04
CONECT      C11    3 C14  C15  C16
CONECT      C12    3 C09  C14  H12
CONECT      C13    3 C09  C15  H13
CONECT      C14    3 C11  C12  H14
CONECT      C15    3 C11  C13  H15
CONECT      C16    3 C11  C17  O05
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  C21  H19
CONECT      C20    3 C18  C22  H22
CONECT      C21    3 C19  C22  H23
CONECT      C22    3 C20  C21  CL1
CONECT      O02    2 C06  C09
CONECT      O03    1 C10
CONECT      O04    2 C10  H1
CONECT      O05    1 C16
CONECT      CL1    1 C22
CONECT      H73    1 C07
CONECT      H72    1 C07
CONECT      H71    1 C07
CONECT      H83    1 C08
CONECT      H82    1 C08
CONECT      H81    1 C08
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H1     1 O04
END   
HET    F5A             37
HETNAM     F5A 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropa
HETNAM   2 F5A noic acid
FORMUL      F5A    C17 H15 Cl1 O4

RESIDUE   F5B     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
CONECT      H5     1 C5
END   
HET    F5B             12
HETNAM     F5B 1,2,3,4,5-pentafluorobenzene
FORMUL      F5B    C6 H1 F5

RESIDUE   F5C     19
CONECT      CA     3 CB   C    H1
CONECT      CB     3 CA   CG   H3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   FD1  CE1
CONECT      FD1    1 CD1
CONECT      CD2    3 CG   FD2  CE2
CONECT      FD2    1 CD2
CONECT      CE1    3 CD1  FE1  CZ
CONECT      FE1    1 CE1
CONECT      CE2    3 CD2  FE2  CZ
CONECT      FE2    1 CE2
CONECT      CZ     3 CE1  CE2  FZ
CONECT      FZ     1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H5
CONECT      OXT    1 C
CONECT      H1     1 CA
CONECT      H3     1 CB
CONECT      H5     1 O
END   
HET    F5C             19
HETNAM     F5C penta-fluorocinnamic acid
FORMUL      F5C    C9 H3 F5 O2

RESIDUE   F5D     78
CONECT      C10    3 C02  C06  N09
CONECT      C13    4 C14  C43  O12  H1
CONECT      C21    4 C22  C19  H2   H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      C24    4 C23  C25  H6   H7
CONECT      C28    4 C27  C33  N29  H8
CONECT      C02    3 C10  N01  N03
CONECT      C04    3 N03  N05  H9
CONECT      C06    3 C10  N05  N07
CONECT      C08    3 N07  N09  H10
CONECT      C11    4 C45  N07  O12  H11
CONECT      C14    4 C13  O15  H12  H13
CONECT      C19    3 C21  O18  O20
CONECT      C23    4 C22  C24  H14  H15
CONECT      C25    4 C24  C33  S26  H16
CONECT      C27    4 C28  S26  H18  H19
CONECT      C30    4 N29  N32  O31  H20
CONECT      C33    4 C28  C25  N32  H21
CONECT      C43    4 C13  C45  O44  H23
CONECT      C45    4 C11  C43  O46  H24
CONECT      N01    3 C02  H25  H26
CONECT      N03    2 C02  C04
CONECT      N05    2 C04  C06
CONECT      N07    3 C06  C08  C11
CONECT      N09    2 C10  C08
CONECT      N29    3 C28  C30  H27
CONECT      N32    3 C30  C33  H29
CONECT      O12    2 C13  C11
CONECT      O15    2 C14  P16
CONECT      O17    1 P16
CONECT      O18    2 C19  P16
CONECT      O20    1 C19
CONECT      O31    2 C30  H31
CONECT      O34    2 P16  P35
CONECT      O36    1 P35
CONECT      O37    2 P35  H32
CONECT      O38    2 P35  P39
CONECT      O40    1 P39
CONECT      O41    2 P39  H33
CONECT      O42    2 P39  H34
CONECT      O44    2 C43  H35
CONECT      O46    2 C45  H36
CONECT      P16    4 O15  O17  O18  O34
CONECT      P35    4 O34  O36  O37  O38
CONECT      P39    4 O38  O40  O41  O42
CONECT      S26    2 C25  C27
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C28
CONECT      H9     1 C04
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C30
CONECT      H21    1 C33
CONECT      H23    1 C43
CONECT      H24    1 C45
CONECT      H25    1 N01
CONECT      H26    1 N01
CONECT      H27    1 N29
CONECT      H29    1 N32
CONECT      H31    1 O31
xxCONECT      H32    1 O37
xxCONECT      H33    1 O41
xxCONECT      H34    1 O42
CONECT      H35    1 O44
CONECT      H36    1 O46
END   
HET    F5D             78
HETNAM     F5D 5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-th
HETNAM   2 F5D ieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(ph
HETNAM   3 F5D osphonooxy)phosphoryl]oxy}phosphoryl]adenosine
FORMUL      F5D    C20 H32 N7 O15 P3 S1

RESIDUE   F5E     75
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     4 C2   C5   H8   H9
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C10  N1
CONECT      C9     3 C10  N2   H12
CONECT      C10    3 C8   C9   C11
CONECT      C11    3 C5   C10  N3
CONECT      C12    3 S    C13  C17
CONECT      O1     1 S
CONECT      S      4 C12  O1   O2   N3
CONECT      O2     1 S
CONECT      N3     3 C11  S    H13
CONECT      N1     2 C8   N2
CONECT      N2     3 C9   N1   C28
CONECT      C28    4 N2   H14  H15  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C12  C16  H20
CONECT      C18    4 C15  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    4 C20  C22  H27  H28
CONECT      C22    4 C21  C23  C27  H29
CONECT      C23    4 C22  C24  H30  H31
CONECT      C24    4 C23  N4   H32  H33
CONECT      N4     3 C24  C25  C26
CONECT      C25    4 N4   H35  H36  H37
CONECT      C26    4 N4   C27  H38  H39
CONECT      C27    4 C22  C26  H40  H41
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 N3
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      H40    1 C27
CONECT      H41    1 C27
END   
HET    F5E             75
HETNAM     F5E ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-
HETNAM   2 F5E methylpiperidin-4-yl)butyl]benzenesulfonamide
FORMUL      F5E    C28 H40 N4 O2 S1

RESIDUE   F5F     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      C4     3 C5   N3   O9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O8
CONECT      C7     4 C5   C10  C14  H4
CONECT      C10    4 C7   C11  C15  H5
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C11  C13  C16  H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C7   C13  C17  H11
CONECT      C15    4 C10  H12  H13  H14
CONECT      C16    4 C12  H15  H16  H17
CONECT      C17    3 C14  C18  H18
CONECT      C18    3 C17  H19  H20
CONECT      N3     3 C2   C4   H3
CONECT      O8     2 C6   H21
CONECT      O9     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 O8
CONECT      H3     1 N3
END   
HET    F5F             39
HETNAM     F5F 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-o
HETNAM   2 F5F xidanyl-1H-pyridin-2-one
FORMUL      F5F    C15 H21 N1 O2

RESIDUE   F5G     68
CONECT      C15    4 C16  O14 H152 H151
CONECT      C17    4 C16  C18  O30 H171
CONECT      C21    3 N20  N22  O27
CONECT      C24    3 C23  C25 H241
CONECT      C01    4 C05  C39  N02 H011
CONECT      C03    3 N02  O04 H031
CONECT      C05    4 C01  C06  O07 H051
CONECT      C06    4 C05 H062 H063 H061
CONECT      C08    4 C34  O07  O09 H081
CONECT      C16    4 C15  C17  O28 H161
CONECT      C18    4 C17  C19  O29 H181
CONECT      C19    4 C18  N20  O28 H191
CONECT      C23    3 C24  N22  O26
CONECT      C25    3 C24  N20 H251
CONECT      C34    4 C08  C39  N35 H341
CONECT      C36    3 C37  N35  O38
CONECT      C37    4 C36 H372 H373 H371
CONECT      C39    4 C01  C34  O40 H391
CONECT      N02    3 C01  C03 H021
CONECT      N20    3 C21  C19  C25
CONECT      N22    3 C21  C23 H221
CONECT      N35    3 C34  C36 H351
CONECT      O04    1 C03
CONECT      O07    2 C05  C08
CONECT      O09    2 C08  P10
CONECT      O11    1 P10
CONECT      O12    2 P10  P13
CONECT      O14    2 C15  P13
CONECT      O26    1 C23
CONECT      O27    1 C21
CONECT      O28    2 C16  C19
CONECT      O29    2 C18 H291
CONECT      O30    2 C17 H301
CONECT      O31    2 P13  H1
CONECT      O32    1 P13
CONECT      O33    2 P10  H2
CONECT      O38    1 C36
CONECT      O40    2 C39 H401
CONECT      P10    4 O09  O11  O12  O33
CONECT      P13    4 O12  O14  O31  O32
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H241    1 C24
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H341    1 C34
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H021    1 N02
CONECT     H221    1 N22
CONECT     H351    1 N35
CONECT     H291    1 O29
CONECT     H301    1 O30
xxCONECT      H1     1 O31
xxCONECT      H2     1 O33
CONECT     H401    1 O40
END   
HET    F5G             68
HETNAM     F5G (2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydr
HETNAM   2 F5G oxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(
HETNAM   3 F5G 2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyt
HETNAM   4 F5G etrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-
HETNAM   5 F5G preferred name)
FORMUL      F5G    C18 H28 N4 O16 P2

RESIDUE   F5H     42
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      N1     3 C2   C6   C2'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C1'    4 C2'  O5'  H1' H1'A
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 N1   C1'  C3'  H2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  F3'  C4'  H3'
CONECT      F3'    1 C3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  C7'  H6'
CONECT      O6'    2 P    C6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
END   
HET    F5H             42
HETNAM     F5H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio
HETNAM   2 F5H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce
HETNAM   3 F5H ro-L-altro-heptitol
FORMUL      F5H    C12 H18 F1 N2 O8 P1

RESIDUE   F5I     26
CONECT      C2     4 C1   H1   H2   H3
CONECT      O2     2 RH2  C1
CONECT      C4     4 C3   H4   H5   H6
CONECT      O4     2 RH2  H7
CONECT      RH1    5 RH2  O1   O3   O6
CONECT      RH1    5 O7
CONECT      RH2    5 O2   O4   RH1  O5
CONECT      RH2    5 O8
CONECT      O1     2 RH1  C1
CONECT      O3     2 RH1  H8
CONECT      O5     2 RH2  H9
CONECT      O6     2 RH1  H10
CONECT      O7     2 RH1  C3
CONECT      O8     2 RH2  C3
CONECT      C1     4 C2   O2   O1   H11
CONECT      C3     4 C4   O7   O8   H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 O3
CONECT      H9     1 O5
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C3
END   
HET    F5I             26
HETNAM     F5I cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)
FORMUL      F5I    C4 H12 O8 Rh2

RESIDUE   F5J     43
CONECT      C7     3 C6   N20  H1
CONECT      C6     3 C7   C9   H2
CONECT      C1     3 C3   C2   H3
CONECT      C5     3 C3   C10  H4
CONECT      C4     3 C2   C10  H5
CONECT      C3     3 C1   C5   H6
CONECT      C2     3 C1   C4   H7
CONECT      C8     3 N18  N19  H8
CONECT      C9     3 C6   C11  C12
CONECT      C10    3 C5   C4   C17
CONECT      C11    3 C9   N18  N20
CONECT      C12    3 C9   N19  N21
CONECT      C13    4 C14  C15  O23  H9
CONECT      C14    4 C13  C16  O24  H10
CONECT      C15    4 C13  C17  O22  H11
CONECT      C16    4 C14  N20  O22  H12
CONECT      C17    4 C10  C15  O25  H13
CONECT      N18    2 C8   C11
CONECT      N19    2 C8   C12
CONECT      N20    3 C7   C11  C16
CONECT      N21    3 C12  H14  H15
CONECT      O22    2 C15  C16
CONECT      O23    2 C13  H16
CONECT      O24    2 C14  H17
CONECT      O25    2 C17  H18
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 N21
CONECT      H15    1 N21
CONECT      H16    1 O23
CONECT      H17    1 O24
CONECT      H18    1 O25
END   
HET    F5J             43
HETNAM     F5J 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3
HETNAM   2 F5J -d]pyrimidin-4-amine
FORMUL      F5J    C17 H18 N4 O4

RESIDUE   F5L     84
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H1
CONECT      C05    4 C04  C06  H2   H3
CONECT      C06    4 C05  C07  C08  H4
CONECT      C07    4 C06  H5   H6   H7
CONECT      C08    4 C06  H8   H9   H10
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C12  C19  N10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  C17  H14
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H15  H16
CONECT      C17    4 C13  C16  H17  H18
CONECT      C19    4 C11  O20  H19  S1
CONECT      C23    4 C24  C36  O22  H21
CONECT      C24    4 C23  C25  H22  H23
CONECT      C25    4 C24  C26  C35  C36
CONECT      C26    4 C25  C27  H24  H25
CONECT      C27    4 C26  N28  H26  H27
CONECT      C29    3 C30  N28  O33
CONECT      C30    4 C29  C31  C32  H28
CONECT      C31    4 C30  H29  H30  H31
CONECT      C32    4 C30  H32  H33  H34
CONECT      C34    4 C35  N28  H35  H36
CONECT      C35    4 C25  C34  H37  H38
CONECT      C36    4 C23  C25  H39  H40
CONECT      N03    3 C02  C04  H41
CONECT      N10    3 C09  C11  H42
CONECT      N15    3 C14  C16  H43
CONECT      N28    3 C27  C29  C34
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H44
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      O33    1 C29
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 N03
CONECT      H42    1 N10
CONECT      H43    1 N15
CONECT      H44    1 O20
CONECT      S1     4 C19  O1   O3   O2
CONECT      O1     1 S1
CONECT      O3     2 S1   H20
CONECT      O2     1 S1
CONECT      H20    1 O3
END   
HET    F5L             84
HETNAM     F5L (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azas
HETNAM   2 F5L piro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3
HETNAM   3 F5L S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      F5L    C26 H44 N4 O9 S1

RESIDUE   F5M     45
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C3   C4
CONECT      C3     3 C2   O2   C11
CONECT      O3     1 C6
CONECT      C4     3 O2   C5   C9
CONECT      O4     1 C20
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C20  HO5
CONECT      C6     3 O3   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  NAB
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 O4   O5   C19
CONECT      NAB    3 C17  CAZ  CBC
CONECT      CAZ    3 NAB  CBA  OBK
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 NAB  CBB  OBJ
CONECT      OBJ    1 CBC
CONECT      OBK    1 CAZ
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
END   
HET    F5M             45
HETSYN     F5M fluorescein-5-maleimide
HETNAM     F5M 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3
HETNAM   2 F5M -oxo-3H-xanthen-9-yl)benzoic acid
FORMUL      F5M    C24 H13 N1 O7

RESIDUE   F5N     32
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N13
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   N6   H5
CONECT      N6     3 C5   C7   C11
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N6   C10  N12
CONECT      N12    2 C4   C11
CONECT      N13    3 C2   C14 HN13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    F5N             32
HETNAM     F5N 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide
FORMUL      F5N    C15 H13 N3 O1

RESIDUE   F5O     75
CONECT      CAA    3 CAB  OAE  OAF
CONECT      CAB    4 CAA  CAC  H1   H2
CONECT      CAC    4 CAB  CAD  H3   H4
CONECT      CAD    4 CAC  NAG  H5   H6
CONECT      CAH    4 CAI  CAJ  NAG  H7
CONECT      CAI    4 CAH  NAU  H8   H9
CONECT      CAJ    3 CAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAJ  CAN  H14
CONECT      CAP    3 NAQ  NAU  OAW
CONECT      CAR    3 CAS  CAX  NAQ
CONECT      CAS    3 CAR  CAT  CBK
CONECT      CAT    3 CAS  NAU  OAV
CONECT      CAX    4 CAR  H15  H16  H17
CONECT      CAY    4 CAZ  NAQ  H18  H19
CONECT      CAZ    3 CAY  CBA  CBE
CONECT      CBA    3 CAZ  CBB  FBJ
CONECT      CBB    3 CBA  CBC  H20
CONECT      CBC    3 CBB  CBD  H21
CONECT      CBD    3 CBC  CBE  H22
CONECT      CBE    3 CAZ  CBD  CBF
CONECT      CBF    4 CBE  FBG  FBH  FBI
CONECT      CBK    3 CAS  CBL  CBP
CONECT      CBL    3 CBK  CBM  FBS
CONECT      CBM    3 CBL  CBN  OBQ
CONECT      CBN    3 CBM  CBO  H23
CONECT      CBO    3 CBN  CBP  H24
CONECT      CBP    3 CBK  CBO  H25
CONECT      CBR    4 OBQ  H26  H27  H28
CONECT      FBG    1 CBF
CONECT      FBH    1 CBF
CONECT      FBI    1 CBF
CONECT      FBJ    1 CBA
CONECT      FBS    1 CBL
CONECT      NAG    3 CAD  CAH  H29
CONECT      NAQ    3 CAP  CAR  CAY
CONECT      NAU    3 CAI  CAP  CAT
CONECT      OAE    2 CAA  H31
CONECT      OAF    1 CAA
CONECT      OAV    1 CAT
CONECT      OAW    1 CAP
CONECT      OBQ    2 CBM  CBR
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAX
CONECT      H16    1 CAX
CONECT      H17    1 CAX
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CBB
CONECT      H21    1 CBC
CONECT      H22    1 CBD
CONECT      H23    1 CBN
CONECT      H24    1 CBO
CONECT      H25    1 CBP
CONECT      H26    1 CBR
CONECT      H27    1 CBR
CONECT      H28    1 CBR
CONECT      H29    1 NAG
CONECT      H31    1 OAE
END   
HET    F5O             75
HETNAM     F5O 4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluo
HETNAM   2 F5O ranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bi
HETNAM   3 F5O s(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]bu
HETNAM   4 F5O tanoic acid
FORMUL      F5O    C32 H30 F5 N3 O5

RESIDUE   F5P     66
CONECT      C13    4 C14  O12 H132 H131
CONECT      C15    4 C14  C16  O28 H151
CONECT      C17    4 C16  N18  O26 H171
CONECT      C21    3 C22  N20  O24
CONECT      C22    3 C21  C23 H221
CONECT      C02    4 C03  C37  N01 H021
CONECT      C03    4 C02  C04  O05 H031
CONECT      C04    4 C03 H043 H042 H041
CONECT      C06    4 C32  O05  O07 H061
CONECT      C14    4 C13  C15  O26 H141
CONECT      C16    4 C15  C17  O27 H161
CONECT      C19    3 N18  N20  O25
CONECT      C23    3 C22  N18 H231
CONECT      C32    4 C06  C37  N33 H321
CONECT      C34    3 C35  N33  O36
CONECT      C35    4 C34 H352 H353 H351
CONECT      C37    4 C02  C32  O38 H371
CONECT      N01    3 C02  H1  H012
CONECT      N18    3 C17  C19  C23
CONECT      N20    3 C21  C19 H201
CONECT      N33    3 C32  C34 H331
CONECT      O05    2 C03  C06
CONECT      O07    2 C06  P08
CONECT      O09    2 P08  H2
CONECT      O10    2 P08  P11
CONECT      O12    2 C13  P11
CONECT      O24    1 C21
CONECT      O25    1 C19
CONECT      O26    2 C17  C14
CONECT      O27    2 C16 H271
CONECT      O28    2 C15 H281
CONECT      O29    2 P11  H3
CONECT      O30    1 P11
CONECT      O31    1 P08
CONECT      O36    1 C34
CONECT      O38    2 C37 H381
CONECT      P08    4 O07  O09  O10  O31
CONECT      P11    4 O10  O12  O29  O30
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H221    1 C22
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H043    1 C04
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H321    1 C32
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT      H1     1 N01
CONECT     H012    1 N01
CONECT     H201    1 N20
CONECT     H331    1 N33
xxCONECT      H2     1 O09
CONECT     H271    1 O27
CONECT     H281    1 O28
xxCONECT      H3     1 O29
CONECT     H381    1 O38
END   
HET    F5P             66
HETSYN     F5P UDP-4-amino-4,6-dideoxy-L-AltNAc
HETNAM     F5P (2R,3R,4S,5R,6S)-3-(acetylamino)-5-amino-4-hydroxy-6-me
HETNAM   2 F5P thyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-diox
HETNAM   3 F5P o-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydr
HETNAM   4 F5P ofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      F5P    C17 H28 N4 O15 P2

RESIDUE   F5Q     74
CONECT      C4     3 C5   C3   C27
CONECT      C14    3 C13  C15  C17
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C5   N1   C1
CONECT      C11    3 C12  S    C16
CONECT      C7     4 C8   N1   H1   H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   N1   H7   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C14  C12  H10
CONECT      N1     3 C6   C7   C10
CONECT      N2     3 C5   S    H11
CONECT      C3     3 C4   N4   C2
CONECT      N3     3 C24  C26  C23
CONECT      O2     1 S
CONECT      S      4 C11  N2   O2   O1
CONECT      O1     1 S
CONECT      C27    3 C4   C28  H13
CONECT      C28    3 C27  C29  H14
CONECT      C29    3 C28  N4   H15
CONECT      N4     2 C3   C29
CONECT      C2     3 C3   C1   H16
CONECT      C1     3 C6   C2   H17
CONECT      C16    3 C11  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C17    4 C14  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  C20  H24  H25
CONECT      C20    4 C19  C21  H26  H27
CONECT      C21    4 C20  C25  C22  H28
CONECT      C25    4 C21  C24  H29  H30
CONECT      C24    4 N3   C25  H31  H32
CONECT      C26    4 N3   H33  H34  H35
CONECT      C23    4 N3   C22  H36  H37
CONECT      C22    4 C21  C23  H38  H39
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N2
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C2
CONECT      H17    1 C1
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C22
CONECT      H39    1 C22
END   
HET    F5Q             74
HETNAM     F5Q 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-
HETNAM   2 F5Q 1-ylquinolin-5-yl)benzenesulfonamide
FORMUL      F5Q    C29 H38 N4 O2 S1

RESIDUE   F5R     17
CONECT      N1     2 C7   H5
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 N1   C6   N2
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   BR1
CONECT      N2     3 C7   H6   H7
CONECT      BR1    1 C3
CONECT      H5     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 N2
CONECT      H7     1 N2
END   
HET    F5R             17
HETSYN     F5R 4-Bromobenzamidine
HETNAM     F5R 4-bromanylbenzenecarboximidamide
FORMUL      F5R    C7 H7 Br1 N2

RESIDUE   F5S     61
CONECT      C10    4 C09  C11 H102 H101
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16 H151
CONECT      C17    4 C16  O18  C19 H171
CONECT      C22    4 O21  C23 H222 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C25  O27  C29
CONECT      C28    4 O27 H282 H281 H283
CONECT      O01    2 C02 H011
CONECT      C02    3 O01  C03  C34
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  O05  O08
CONECT      O05    2 C04  C06
CONECT      C06    4 O05  C07  C19 H061
CONECT      C07    4 C06 H073 H071 H072
CONECT      O08    1 C04
CONECT      C09    3 C10  C03  C31
CONECT      C11    3 C10  C12  N20
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  C15 H141
CONECT      C16    4 C15  C17  O18  H2
CONECT      O18    2 C17  C16
CONECT      C19    4 C17  C06 H192 H191
CONECT      N20    2 C11  O21
CONECT      O21    2 C22  N20
CONECT      C23    3 C22  C24  C30
CONECT      C25    3 C24  C26 H251
CONECT      O27    2 C26  C28
CONECT      C29    3 C26  C30 H291
CONECT      C30    3 C23  C29 H301
CONECT      C31    3 C09  C32 H311
CONECT      C32    3 C31  O33  C34
CONECT      O33    2 C32 H331
CONECT      C34    3 C02  C32 H341
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H283    1 C28
CONECT     H011    1 O01
CONECT     H061    1 C06
CONECT     H073    1 C07
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT      H2     1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H331    1 O33
CONECT     H341    1 C34
END   
HET    F5S             61
HETNAM     F5S (1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyph
HETNAM   2 F5S enyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydr
HETNAM   3 F5S o-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
FORMUL      F5S    C26 H27 N1 O7

RESIDUE   F5T     30
CONECT      RH1    5 RH2  O1   O3   O0
CONECT      RH1    5 O7
CONECT      RH2    5 RH1  O2   O4   O9
CONECT      RH2    5 O8
CONECT      O1     2 RH1  C1
CONECT      O2     2 RH2  C1
CONECT      O3     2 RH1  H1
CONECT      O4     2 RH2  H2
CONECT      O0     2 RH1  C5
CONECT      O9     2 RH2  C5
CONECT      O7     2 RH1  C3
CONECT      O8     2 RH2  C3
CONECT      C1     4 O1   O2   C2   H3
CONECT      C2     4 C1   H4   H5   H6
CONECT      C3     4 O7   O8   C4   H7
CONECT      C4     4 C3   H8   H9   H10
CONECT      C5     4 O0   O9   C6   H11
CONECT      C6     4 C5   F1   F2   F3
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      F3     1 C6
CONECT      H1     1 O3
CONECT      H2     1 O4
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
END   
HET    F5T             30
HETNAM     F5T cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')
HETNAM   2 F5T -diaquo-dirhodium (II)
FORMUL      F5T    C6 H11 F3 O8 Rh2

RESIDUE   F5U     28
CONECT      N1     3 C5   C8   H7
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C2   H6
CONECT      C8     3 N1   C9   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C1     4 O1   H3   H1   H2
CONECT      C11    4 C10  N2   H11  H12
CONECT      C2     3 C7   C3   O1
CONECT      C3     3 C4   C2   H4
CONECT      C9     3 C4   C8   C10
CONECT      N2     3 C11  H13  H14
CONECT      O1     2 C1   C2
CONECT      H7     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H4     1 C3
CONECT      H13    1 N2
CONECT      H14    1 N2
END   
HET    F5U             28
HETSYN     F5U 5-Methoxytryptamine
HETNAM     F5U 2-(5-methoxy-1H-indol-3-yl)ethanamine
FORMUL      F5U    C11 H14 N2 O1

RESIDUE   F5V     49
CONECT      C16    4 N14  H1   H2   H3
CONECT      N14    3 C16  C15  N13
CONECT      C15    3 N14  C11  H4
CONECT      N13    2 N14  C12
CONECT      C12    3 N13  C11  H5
CONECT      C11    3 C15  C12  C6
CONECT      C6     3 C11  C1   C5
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   C10
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C2   C4   C7
CONECT      C7     3 C3   O17  N8
CONECT      O17    1 C7
CONECT      N8     3 C7   C18  C9
CONECT      C18    4 N8   H9   H10  H11
CONECT      C9     3 N8   C10  H12
CONECT      C10    3 C2   C9   C19
CONECT      C19    3 C10  C24  C20
CONECT      C24    3 C19  C23  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C24  C22  N25
CONECT      N25    3 C23  S26  H17
CONECT      S26    4 N25  O29  O28  C27
CONECT      O29    1 S26
CONECT      O28    1 S26
CONECT      C27    4 S26  H18  H19  H20
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C12
CONECT      H6     1 C1
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C9
CONECT      H13    1 C24
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 N25
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
END   
HET    F5V             49
HETNAM     F5V N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-d
HETNAM   2 F5V ihydroisoquinolin-4-yl]phenyl}methanesulfonamide
FORMUL      F5V    C21 H20 N4 O3 S1

RESIDUE   F5X     28
CONECT      N1     3 C4   C9   H8
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C2   H6
CONECT      C8     3 C5   C10  C9
CONECT      C10    4 C8   C11  H9   H10
CONECT      C1     4 O1   H3   H1   H2
CONECT      C11    4 C10  N2   H11  H12
CONECT      C2     3 C7   C3   O1
CONECT      C3     3 C4   C2   H4
CONECT      C9     3 N1   C8   H7
CONECT      N2     3 C11  H14  H15
CONECT      O1     2 C1   C2
CONECT      H8     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H4     1 C3
CONECT      H7     1 C9
CONECT      H14    1 N2
CONECT      H15    1 N2
END   
HET    F5X             28
HETSYN     F5X 6-Methoxytryptamine
HETNAM     F5X 2-(6-methoxy-1H-indol-3-yl)ethanamine
FORMUL      F5X    C11 H14 N2 O1

RESIDUE   F5Y     54
CONECT      C29    4 C28  H1   H2   H3
CONECT      C28    4 C29  S27  H4   H5
CONECT      S27    4 C28  O31  O30  C21
CONECT      O31    1 S27
CONECT      O30    1 S27
CONECT      C21    3 S27  C20  C22
CONECT      C20    3 C21  C19  H6
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  O25  C19
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H9   H10  H11
CONECT      C19    3 C20  C24  C10
CONECT      C10    3 C19  C2   C9
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C6   H12
CONECT      C9     3 C10  N8   H13
CONECT      N8     3 C9   C18  C7
CONECT      C18    4 N8   H14  H15  H16
CONECT      C7     3 N8   O17  C3
CONECT      O17    1 C7
CONECT      C3     3 C2   C7   C4
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C1   C5   C11
CONECT      C11    3 C6   C12  C15
CONECT      C12    3 C11  N13  H19
CONECT      C15    3 C11  N14  H20
CONECT      N14    2 C15  N13
CONECT      N13    3 C12  N14  C16
CONECT      C16    4 N13  H21  H22  H23
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C1
CONECT      H13    1 C9
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C12
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
END   
HET    F5Y             54
HETNAM     F5Y 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-met
HETNAM   2 F5Y hyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
FORMUL      F5Y    C23 H23 N3 O4 S1

RESIDUE   F5Z     74
CONECT      CAS    4 CAU  CBG  H1   H2
CONECT      CAU    4 CAS  NBH  H3   H4
CONECT      NBH    3 CAU  CAC  CAV
CONECT      CAC    4 NBH  H6   H7   H8
CONECT      CAV    4 NBH  CAT  H9   H10
CONECT      CAT    4 CAV  CBG  H11  H12
CONECT      CBG    4 CAS  CAT  CAR  H13
CONECT      CAR    4 CBG  CAP  H14  H15
CONECT      CAP    4 CAR  CAO  H16  H17
CONECT      CAO    4 CAP  CAQ  H18  H19
CONECT      CAQ    4 CAO  CAZ  H20  H21
CONECT      CAZ    3 CAQ  CAI  CAH
CONECT      CAI    3 CAZ  CAK  H22
CONECT      CAK    3 CAI  CBB  H23
CONECT      CAH    3 CAZ  CAJ  H24
CONECT      CAJ    3 CAH  CBB  H25
CONECT      CBB    3 CAK  CAJ  SBI
CONECT      SBI    4 CBB  OAD  OAE  NAY
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT      NAY    3 SBI  CBC  H26
CONECT      CBC    3 NAY  CBE  CBA
CONECT      CBE    3 CBC  CAM  CBD
CONECT      CAM    3 CBE  CAF  H27
CONECT      CAF    3 CAM  CAG  H28
CONECT      CAG    3 CAF  NAX  H29
CONECT      NAX    2 CAG  CBD
CONECT      CBD    3 CBE  NAX  CAN
CONECT      CAN    3 CBD  CAL  H30
CONECT      CAL    3 CAN  CBA  H31
CONECT      CBA    3 CBC  CAL  CAW
CONECT      CAW    4 CBA  CBF  H32  H33
CONECT      CBF    4 CAW  CAB  CAA  H34
CONECT      CAB    4 CBF  H35  H36  H37
CONECT      CAA    4 CBF  H38  H39  H40
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAU
CONECT      H4     1 CAU
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 CBG
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAI
CONECT      H23    1 CAK
CONECT      H24    1 CAH
CONECT      H25    1 CAJ
CONECT      H26    1 NAY
CONECT      H27    1 CAM
CONECT      H28    1 CAF
CONECT      H29    1 CAG
CONECT      H30    1 CAN
CONECT      H31    1 CAL
CONECT      H32    1 CAW
CONECT      H33    1 CAW
CONECT      H34    1 CBF
CONECT      H35    1 CAB
CONECT      H36    1 CAB
CONECT      H37    1 CAB
CONECT      H38    1 CAA
CONECT      H39    1 CAA
CONECT      H40    1 CAA
END   
HET    F5Z             74
HETNAM     F5Z 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpr
HETNAM   2 F5Z opyl)quinolin-5-yl]benzenesulfonamide
FORMUL      F5Z    C29 H39 N3 O2 S1

RESIDUE   F60     17
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C10
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  N08  H4
CONECT      N08    3 C04  C07  H5
CONECT      C09    3 C05  C10  H6
CONECT      C10    3 C02  C09  H7
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N08
CONECT      H6     1 C09
CONECT      H7     1 C10
END   
HET    F60             17
HETNAM     F60 1H-indol-6-ol
FORMUL      F60    C8 H7 N1 O1

RESIDUE   F61    114
CONECT      C1     4 C2   O1A  H1   H2
CONECT      C2     4 C1   C3   N2   H3
CONECT      C3     4 C2   C4   O3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      O3     2 C3   H10
CONECT      C18    4 C17  H11  H12  H13
CONECT      C17    4 C18  C16  H14  H15
CONECT      C16    4 C17  C15  H16  H17
CONECT      C15    4 C16  C14  H18  H19
CONECT      C14    4 C15  C13  H20  H21
CONECT      C13    4 C14  C12  H22  H23
CONECT      C12    4 C13  C11  H24  H25
CONECT      C11    4 C12  C10  H26  H27
CONECT      C10    4 C11  C9   H28  H29
CONECT      C9     4 C10  C8   H30  H31
CONECT      C8     4 C9   C7   H32  H33
CONECT      C7     4 C6   C8   H34  H35
CONECT      O4     2 C4   H36
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H37
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H38
CONECT      C6A    4 C5M  O5A  H39  H40
CONECT      O5A    2 C6A  H41
CONECT      C4A    4 C5M  O4A  C3A  H42
CONECT      O4A    2 C4A  H43
CONECT      C3A    4 C4A  O3A  C2A  H44
CONECT      O3A    2 C3A  H45
CONECT      C2A    4 C1A  C3A  O2A  H46
CONECT      O2A    2 C2A  H47
CONECT      N2     3 C2   CAA  H48
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  H49  H50
CONECT      CAC    4 CAB  CAD  H51  H52
CONECT      CAD    4 CAC  CAE  H53  H54
CONECT      CAE    4 CAD  CAF  H55  H56
CONECT      CAF    4 CAE  CAG  H57  H58
CONECT      CAG    4 CAF  CAH  H59  H60
CONECT      CAH    4 CAG  CAI  H61  H62
CONECT      CAI    4 CAH  CAJ  H63  H64
CONECT      CAJ    4 CAI  CAK  H65  H66
CONECT      CAK    4 CAJ  H67  H68  H69
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O3
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 O4
CONECT      H37    1 C1A
CONECT      H38    1 C5M
CONECT      H39    1 C6A
CONECT      H40    1 C6A
CONECT      H41    1 O5A
CONECT      H42    1 C4A
CONECT      H43    1 O4A
CONECT      H44    1 C3A
CONECT      H45    1 O3A
CONECT      H46    1 C2A
CONECT      H47    1 O2A
CONECT      H48    1 N2
CONECT      H49    1 CAB
CONECT      H50    1 CAB
CONECT      H51    1 CAC
CONECT      H52    1 CAC
CONECT      H53    1 CAD
CONECT      H54    1 CAD
CONECT      H55    1 CAE
CONECT      H56    1 CAE
CONECT      H57    1 CAF
CONECT      H58    1 CAF
CONECT      H59    1 CAG
CONECT      H60    1 CAG
CONECT      H61    1 CAH
CONECT      H62    1 CAH
CONECT      H63    1 CAI
CONECT      H64    1 CAI
CONECT      H65    1 CAJ
CONECT      H66    1 CAJ
CONECT      H67    1 CAK
CONECT      H68    1 CAK
CONECT      H69    1 CAK
END   
HET    F61            114
HETNAM     F61 N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd
HETNAM   2 F61 roxyoctadecan-2-yl]undecanamide
FORMUL      F61    C35 H69 N1 O9

RESIDUE   F62     70
CONECT      C4     3 C5   N3   NBS
CONECT      C5     3 C4   C6   CBF
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAR    3 CAS  H2   H3
CONECT      CAS    3 CAR  CBE  H5
CONECT      CBE    3 CAS  OAF  NBA
CONECT      OAF    1 CBE
CONECT      NBA    3 CBE  CBG  H7
CONECT      CBG    3 NBA  CAO  CAJ
CONECT      CAO    3 CBG  CBJ  H8
CONECT      CAJ    3 CBG  CAI  H9
CONECT      CAI    3 CAJ  CAK  H10
CONECT      CAK    3 CAI  CBJ  H11
CONECT      CBJ    3 CAO  CAK  NBS
CONECT      NBS    3 C4   CBJ  CBM
CONECT      CBM    3 NBS  OAG  CAQ
CONECT      OAG    1 CBM
CONECT      CAQ    3 CBM  CBF  H12
CONECT      CBF    3 C5   CAQ  CAB
CONECT      CAB    4 CBF  H13  H14  H15
CONECT      C2     3 N1   N3   NBB
CONECT      NBB    3 C2   CBK  H16
CONECT      CBK    3 NBB  CBL  CAM
CONECT      CBL    3 CBK  CAP  OBC
CONECT      CAP    3 CBL  CBI  H17
CONECT      OBC    2 CBL  CAA
CONECT      CAA    4 OBC  H18  H19  H20
CONECT      CAM    3 CBK  CAL  H21
CONECT      CAL    3 CAM  CBI  H22
CONECT      CBI    3 CAP  CAL  NBR
CONECT      NBR    3 CBI  CAV  CAW
CONECT      CAV    4 NBR  CAT  H23  H24
CONECT      CAT    4 CAV  NBQ  H25  H26
CONECT      NBQ    3 CAT  CAC  CAU
CONECT      CAC    4 NBQ  H28  H29  H30
CONECT      CAU    4 NBQ  CAW  H31  H32
CONECT      CAW    4 NBR  CAU  H33  H34
CONECT      H1     1 C6
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H5     1 CAS
CONECT      H7     1 NBA
CONECT      H8     1 CAO
CONECT      H9     1 CAJ
CONECT      H10    1 CAI
CONECT      H11    1 CAK
CONECT      H12    1 CAQ
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 NBB
CONECT      H17    1 CAP
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAM
CONECT      H22    1 CAL
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 CAT
CONECT      H26    1 CAT
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 CAC
CONECT      H31    1 CAU
CONECT      H32    1 CAU
CONECT      H33    1 CAW
CONECT      H34    1 CAW
END   
HET    F62             70
HETNAM     F62 N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]am
HETNAM   2 F62 ino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-
HETNAM   3 F62 yl]phenyl]prop-2-enamide
FORMUL      F62    C29 H31 N7 O3

RESIDUE   F63     27
CONECT      O1     2 C4   C8
CONECT      N2     2 C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   H7
CONECT      C8     3 O1   O9   C12
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C13    4 C10  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  H15 H15A H15B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    F63             27
HETNAM     F63 N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine
FORMUL      F63    C11 H12 N2 O2

RESIDUE   F64     64
CONECT      C01    4 O02  H1   H2   H3
CONECT      C03    3 C35  N04  O02
CONECT      C05    3 C06  N04  H4
CONECT      C06    3 C05  C07  C34
CONECT      C07    4 C06  O08  H5   H6
CONECT      C09    3 C10  C14  O08
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C09  C13  H10
CONECT      C15    3 C12  C16  C33
CONECT      C16    4 C15  C17  H11  H12
CONECT      C17    3 C16  N19  O18
CONECT      C20    4 C21  N19  H13  H14
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  C23  C24  S28
CONECT      C23    4 C22  H17  H18  H19
CONECT      C24    3 C22  N26  O25
CONECT      C29    4 S28  H20  H21  H22
CONECT      C32    4 C33  N19  H23  H24
CONECT      C33    3 C15  C32  H25
CONECT      C34    3 C06  C35  H26
CONECT      C35    3 C03  C34  CL
CONECT      N04    2 C03  C05
CONECT      N19    3 C17  C20  C32
CONECT      N26    3 C24  O27  H27
CONECT      O02    2 C01  C03
CONECT      O08    2 C07  C09
CONECT      O18    1 C17
CONECT      O25    1 C24
CONECT      O27    2 N26  H28
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      S28    4 C22  C29  O30  O31
CONECT      CL     1 C35
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 N26
CONECT      H28    1 O27
END   
HET    F64             64
HETNAM     F64 (2S)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]p
HETNAM   2 F64 henyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-m
HETNAM   3 F64 ethyl-2-(methylsulfonyl)butanamide
FORMUL      F64    C24 H28 Cl1 N3 O7 S1

RESIDUE   F65     81
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 S    C15  C29
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C13  N1
CONECT      C11    4 C10  C12  H3   H4
CONECT      C7     4 C8   N1   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C11  C9   H11  H12
CONECT      C12    4 C11  N1   H13  H14
CONECT      C13    3 C6   N2   C30
CONECT      N1     3 C6   C7   C12
CONECT      N2     3 C13  S    H15
CONECT      C3     3 C4   C2   C30
CONECT      N3     3 C24  C25  C26
CONECT      O2     1 C2
CONECT      C2     3 C3   O2   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H17  H18  H19
CONECT      C30    3 C13  C3   H20
CONECT      S      4 C14  N2   O4   O3
CONECT      O4     1 S
CONECT      O3     1 S
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C16  C28  C18
CONECT      C28    3 C17  C29  H23
CONECT      C29    3 C14  C28  H24
CONECT      C18    4 C17  C19  H25  H26
CONECT      C19    4 C18  C20  H27  H28
CONECT      C20    4 C19  C21  H29  H30
CONECT      C21    4 C20  C22  H31  H32
CONECT      C22    4 C21  C23  C27  H33
CONECT      C23    4 C22  C24  H34  H35
CONECT      C24    4 N3   C23  H36  H37
CONECT      C25    4 N3   H38  H39  H40
CONECT      C26    4 N3   C27  H41  H42
CONECT      C27    4 C22  C26  H43  H44
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N2
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C30
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C26
CONECT      H42    1 C26
CONECT      H43    1 C27
CONECT      H44    1 C27
END   
HET    F65             81
HETNAM     F65 methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl
HETNAM   2 F65 )butyl]phenyl]sulfonylamino]benzoate
FORMUL      F65    C30 H43 N3 O4 S1

RESIDUE   F66     27
CONECT      N1     3 C2   C9   H8
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C10    4 C11  C3   H9   H10
CONECT      C1     4 C2   H1   H2   H3
CONECT      C11    4 C10  N2   H11  H12
CONECT      C2     3 N1   C1   C3
CONECT      C3     3 C4   C10  C2
CONECT      C9     3 N1   C4   C8
CONECT      N2     3 C11  H14  H13
CONECT      H8     1 N1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H14    1 N2
CONECT      H13    1 N2
END   
HET    F66             27
HETSYN     F66 2-Methyltryptamine
HETNAM     F66 2-(2-methyl-1H-indol-3-yl)ethanamine
FORMUL      F66    C11 H14 N2

RESIDUE   F67     30
CONECT      O1     1 C16
CONECT      C16    3 O1   N15  C11
CONECT      N15    3 C16  C14  H1
CONECT      C14    4 N15  C18  C10  H2
CONECT      C18    4 C14  H3   H4   H5
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C8   H6
CONECT      C11    3 C16  C10  C12
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C8   H8
CONECT      C8     3 C9   C13  N7
CONECT      N7     3 C8   C3   H9
CONECT      C3     3 N7   N2   C4
CONECT      N2     2 C3   C1
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   N6   H11
CONECT      N6     2 C5   C1
CONECT      C1     3 N2   N6   H12
CONECT      H1     1 N15
CONECT      H2     1 C14
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N7
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C1
END   
HET    F67             30
HETNAM     F67 (3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-
HETNAM   2 F67 isoindol-1-one
FORMUL      F67    C13 H12 N4 O1

RESIDUE   F68     44
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C15  C13
CONECT      C15    4 C12  H15 H15A H15B
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F68             44
HETNAM     F68 N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyr
HETNAM   2 F68 anosylamine
FORMUL      F68    C15 H20 N2 O7

RESIDUE   F69     23
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C7     3 C1   C8   S11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   S11  H10
CONECT      S11    2 C7   C10
CONECT      C12    4 C6   O13  H12 H12A
CONECT      O13    2 C12 HO13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HO13    1 O13
END   
HET    F69             23
HETNAM     F69 (2-thiophen-2-ylphenyl)methanol
FORMUL      F69    C11 H10 O1 S1

RESIDUE   F6A     39
CONECT      N      3 C8   C9   HN
CONECT      O      1 C8
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O    C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    F6A             39
HETNAM     F6A N-biphenyl-3-yl-2-(trifluoromethyl)benzamide
FORMUL      F6A    C20 H14 F3 N1 O1

RESIDUE   F6B     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19  F22
CONECT      F21    1 C16
CONECT      F22    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
END   
HET    F6B             34
HETNAM     F6B N-(2,6-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F6B    C14 H12 F2 N2 O3 S1

RESIDUE   F6C    134
CONECT      CAA    4 CBA  C2A  H1   H2
CONECT      CAB    3 CBB  C3B  H3
CONECT      CAC    4 CBC  C3C  H4   H5
CONECT      CAD    3 CBD  OBD  C3D
CONECT      NA     3 C1A  C4A  MG
CONECT      CBA    4 CAA  CGA  H6   H7
CONECT      CBB    3 CAB  H8   H9
CONECT      CBC    4 CAC  H10  H11  H12
CONECT      CBD    4 CAD  CGD  CHA  H13
CONECT      NB     3 C1B  C4B  MG
CONECT      OBD    1 CAD
CONECT      CGA    3 CBA  O1A  O2A
CONECT      CGD    3 CBD  O1D  O2D
CONECT      ND     3 C1D  C4D  MG
CONECT      CED    4 O2D  H14  H15  H16
CONECT      CHA    3 CBD  C1A  C4D
CONECT      CHB    3 C1B  C4A  H17
CONECT      CHC    3 C1C  C4B  H18
CONECT      CHD    3 C1D  C4C  H19
CONECT      CMA    4 C3A  H20  H21  H22
CONECT      CMB    3 OMB  C2B  H23
CONECT      CMC    4 C2C  H24  H25  H26
CONECT      CMD    4 C2D  H27  H28  H29
CONECT      OMB    1 CMB
CONECT      C1     4 C2   O2A  H30  H31
CONECT      C1A    3 NA   CHA  C2A
CONECT      C1B    3 NB   CHB  C2B
CONECT      C1C    3 CHC  C2C  NC
CONECT      C1D    3 ND   CHD  C2D
CONECT      O1A    1 CGA
CONECT      O1D    1 CGD
CONECT      C2     3 C1   C3   H32
CONECT      C2A    3 CAA  C1A  C3A
CONECT      C2B    3 CMB  C1B  C3B
CONECT      C2C    3 CMC  C1C  C3C
CONECT      C2D    3 CMD  C1D  C3D
CONECT      O2A    2 CGA  C1
CONECT      O2D    2 CGD  CED
CONECT      C3     3 C2   C4   C5
CONECT      C3A    3 CMA  C2A  C4A
CONECT      C3B    3 CAB  C2B  C4B
CONECT      C3C    3 CAC  C2C  C4C
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C4     4 C3   H33  H34  H35
CONECT      C4A    3 NA   CHB  C3A
CONECT      C4B    3 NB   CHC  C3B
CONECT      C4C    3 CHD  C3C  NC
CONECT      C4D    3 ND   CHA  C3D
CONECT      C5     4 C3   C6   H36  H37
CONECT      C6     4 C5   C7   H38  H39
CONECT      C7     4 C6   C8   H40  H41
CONECT      C8     4 C7   C9   C10  H42
CONECT      C9     4 C8   H43  H44  H45
CONECT      C10    4 C8   C11  H46  H47
CONECT      C11    4 C10  C12  H48  H49
CONECT      C12    4 C11  C13  H50  H51
CONECT      C13    4 C12  C14  C15  H52
CONECT      C14    4 C13  H53  H54  H55
CONECT      C15    4 C13  H56  H57  C16
CONECT      NC     3 C1C  C4C  MG
CONECT      MG     4 NA   NB   ND   NC
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CBA
CONECT      H7     1 CBA
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H13    1 CBD
CONECT      H14    1 CED
CONECT      H15    1 CED
CONECT      H16    1 CED
CONECT      H17    1 CHB
CONECT      H18    1 CHC
CONECT      H19    1 CHD
CONECT      H20    1 CMA
CONECT      H21    1 CMA
CONECT      H22    1 CMA
CONECT      H23    1 CMB
CONECT      H24    1 CMC
CONECT      H25    1 CMC
CONECT      H26    1 CMC
CONECT      H27    1 CMD
CONECT      H28    1 CMD
CONECT      H29    1 CMD
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 C2
CONECT      H33    1 C4
CONECT      H34    1 C4
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C6
CONECT      H40    1 C7
CONECT      H41    1 C7
CONECT      H42    1 C8
CONECT      H43    1 C9
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C10
CONECT      H47    1 C10
CONECT      H48    1 C11
CONECT      H49    1 C11
CONECT      H50    1 C12
CONECT      H51    1 C12
CONECT      H52    1 C13
CONECT      H53    1 C14
CONECT      H54    1 C14
CONECT      H55    1 C14
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      C16    4 C15  C17  H58  H59
CONECT      C17    4 C16  C18  H60  H61
CONECT      C18    4 C17  C19  C20  H62
CONECT      C19    4 C18  H63  H64  H65
CONECT      C20    4 C18  H66  H67  H68
CONECT      H58    1 C16
CONECT      H59    1 C16
CONECT      H60    1 C17
CONECT      H61    1 C17
CONECT      H62    1 C18
CONECT      H63    1 C19
CONECT      H64    1 C19
CONECT      H65    1 C19
CONECT      H66    1 C20
CONECT      H67    1 C20
CONECT      H68    1 C20
END   
HET    F6C            134
HETSYN     F6C [methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-2
HETSYN   2 F6C 0-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-
HETSYN   3 F6C yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophor
HETSYN   4 F6C bine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~2
HETSYN   5 F6C 6~]magnesium
HETNAM     F6C Chlorophyll F
FORMUL      F6C    C55 H68 Mg1 N4 O6

RESIDUE   F6D     59
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C11    3 C12  N2   C10
CONECT      C12    4 C11  H3   H4   H5
CONECT      C13    3 N3   N7   N2
CONECT      C14    3 N4   N3   N6
CONECT      C15    4 C16  C18  N4   H6
CONECT      C16    4 C15  C17  H7   H8
CONECT      C17    2 C16  N5
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  CL
CONECT      C23    3 C18  C22  H12
CONECT      CL     1 C22
CONECT      N5     1 C17
CONECT      N4     3 C14  C15  H13
CONECT      N3     2 C13  C14
CONECT      N6     2 C14  N7
CONECT      N7     3 C13  N6   C9
CONECT      N2     2 C11  C13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 N7   C10  N1
CONECT      N1     3 C9   C8   H15
CONECT      C8     4 N1   C7   H16  H17
CONECT      C7     4 C8   N    C6   H18
CONECT      N      3 C7   H19  H20
CONECT      C6     3 C1   C7   C5
CONECT      O      2 C1   C
CONECT      C      4 O    H22  H23  H24
CONECT      C5     3 C6   C4   H25
CONECT      C4     3 C3   C5   H26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C23
CONECT      H13    1 N4
CONECT      H14    1 C10
CONECT      H15    1 N1
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C7
CONECT      H19    1 N
CONECT      H20    1 N
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C
CONECT      H25    1 C5
CONECT      H26    1 C4
END   
HET    F6D             59
HETNAM     F6D (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amin
HETNAM   2 F6D o}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-
HETNAM   3 F6D 3-(3-chlorophenyl)propanenitrile
FORMUL      F6D    C24 H25 Cl1 N8 O1

RESIDUE   F6E     59
CONECT      N1     3 C2   C18  C3
CONECT      C2     4 N1   C1   H1   H2
CONECT      N3     3 C21  C20  H3
CONECT      C4     4 C5   C3   C    H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     3 C5   C17  C7
CONECT      C9     3 C16  C8   C10
CONECT      C11    3 C12  C10  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C10  H11
CONECT      C16    3 C9   C17  H12
CONECT      C24    4 C23  H13  H14  H15
CONECT      O1     1 C18
CONECT      C18    3 N1   O1   C19
CONECT      C19    3 C18  C21  N2
CONECT      C21    3 N3   C19  H16
CONECT      C20    3 N3   N2   H17
CONECT      N2     2 C19  C20
CONECT      C1     4 C2   N    H19  H20
CONECT      N      3 C1   C22  C
CONECT      C22    4 N    C23  H21  H22
CONECT      C23    4 C24  C22  H23  H24
CONECT      C3     4 N1   C4   H25  H26
CONECT      C      3 C4   N    O
CONECT      O      1 C
CONECT      C17    3 C6   C16  H27
CONECT      C8     3 C9   C7   H28
CONECT      C7     3 C6   C8   H29
CONECT      C10    3 C9   C11  C15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C17
CONECT      H28    1 C8
CONECT      H29    1 C7
END   
HET    F6E             59
HETNAM     F6E (6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphe
HETNAM   2 F6E nyl)methyl]-4-propyl-1,4-diazepan-5-one
FORMUL      F6E    C25 H28 N4 O2

RESIDUE   F6F     32
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   F9   F10  F11
CONECT      F9     1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      C12    3 C4   N13  O14
CONECT      N13    3 C12  C15  H13
CONECT      O14    1 C12
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18  H19
CONECT      O20    1 P18
CONECT      O21    2 P18  H21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      H19    1 O19
xxCONECT      H21    1 O21
END   
HET    F6F             32
HETSYN     F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE
HETSYN   2 F6F , F6
HETNAM     F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN 
HETNAM   2 F6F PHOSPHATE
FORMUL      F6F    C10 H11 F3 N1 O6 P1

RESIDUE   F6G     45
CONECT      C2     3 N1   O2   N3
CONECT      C4     3 N4   N03  N3
CONECT      C6     4 N03  N1   H1   H2
CONECT      N4     3 C4   H3   H4
CONECT      N03    2 C4   C6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H13
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H14
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O1G  O2G
CONECT      O3G    2 PG   H15
CONECT      O1G    2 PG   H16
CONECT      O2G    1 PG
CONECT      O4'    2 C1'  C4'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H17
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 N4
CONECT      H4     1 N4
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O2A
xxCONECT      H14    1 O1B
xxCONECT      H15    1 O3G
xxCONECT      H16    1 O1G
CONECT      H17    1 N3
END   
HET    F6G             45
HETNAM     F6G 6-amino-3-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosph
HETNAM   2 F6G onooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentof
HETNAM   3 F6G uranosyl}-3,4-dihydro-1,3,5-triazin-2(1H)-one
FORMUL      F6G    C8 H17 N4 O13 P3

RESIDUE   F6H     42
CONECT      P      4 O6'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C2'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C1'    4 C2'  O5'  H1' H1'A
CONECT      C2'    4 N1   C1'  C3'  H2'
CONECT      C3'    4 C2'  F3'  C4'  H3'
CONECT      F3'    1 C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  C7'  H6'
CONECT      O6'    2 P    C6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    F6H             42
HETNAM     F6H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio
HETNAM   2 F6H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce
HETNAM   3 F6H ro-L-allo-heptitol
FORMUL      F6H    C12 H18 F1 N2 O8 P1

RESIDUE   F6I     46
CONECT      C10    3 C05  C09  H1
CONECT      C15    4 N14  C16  H2   H3
CONECT      C17    3 C16  O18  N19
CONECT      C20    3 N19  N21  N24
CONECT      C26    3 C25  C27  H4
CONECT      C28    3 C27  C29  H5
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C10  C02  C06
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  S11
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C10  C08  H8
CONECT      S11    4 C07  O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      N14    3 C15  S11  C31
CONECT      C16    4 C15  C17  C25  H9
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H10
CONECT      N21    3 C20  N22  H11
CONECT      N22    2 N21  N23
CONECT      N23    2 N22  N24
CONECT      N24    2 C20  N23
CONECT      C25    3 C26  C16  C30
CONECT      C27    3 C26  C28  H12
CONECT      C29    3 C28  C30  H13
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 N14  C30  H14  H15
CONECT      H1     1 C10
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C26
CONECT      H5     1 C28
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C16
CONECT      H10    1 N19
CONECT      H11    1 N21
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C31
END   
HET    F6I             46
HETNAM     F6I (4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene
HETNAM   2 F6I -1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxami
HETNAM   3 F6I de
FORMUL      F6I    C18 H15 F3 N6 O3 S

RESIDUE   F6J     50
CONECT      C1     4 C2   H1   H2   H3
CONECT      N2     2 C15  C14
CONECT      C5     3 C6   C10  C4
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C12  C8
CONECT      C9     3 C10  C8   H5
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O1   O2
CONECT      C12    3 C7   C13  C18
CONECT      C13    3 C12  N1   H6
CONECT      C15    3 N2   C16  H7
CONECT      C16    3 C15  C19  C17
CONECT      C18    3 C12  C14  C17
CONECT      C19    3 C16  C24  C20
CONECT      C23    3 C24  C22  H8
CONECT      C24    3 C19  C23  H9
CONECT      C2     4 C1   C3   C4   H10
CONECT      C3     4 C2   H11  H12  H13
CONECT      C4     4 C5   C2   H14  H15
CONECT      C8     3 C7   C9   H16
CONECT      O1     1 C11
CONECT      O2     2 C11  H17
CONECT      N1     3 C13  C14  H18
CONECT      C14    3 N2   C18  N1
CONECT      C17    3 C16  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C23  C21  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C8
CONECT      H17    1 O2
CONECT      H18    1 N1
CONECT      H19    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    F6J             50
HETNAM     F6J 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin
HETNAM   2 F6J -3-yl)benzoic acid
FORMUL      F6J    C24 H22 N2 O2

RESIDUE   F6K     46
CONECT      C4     4 C6   C7   C3   O5
CONECT      C6     4 C4   H1   H2   H3
CONECT      C7     4 C4   C8   N18  C16
CONECT      C8     4 C7   O15  C9   H4
CONECT      C10    3 C9   C11  H5
CONECT      C13    4 C14  C12  H6   H7
CONECT      C21    4 CL   C1   H8   H9
CONECT      CL     1 C21
CONECT      C1     4 C21  C2   H10  H11
CONECT      C2     4 C1   C3   H12  H13
CONECT      C3     4 C4   C2   C19  H14
CONECT      O5     2 C4   H15
CONECT      C19    3 C3   O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C7   C19  H16
CONECT      C16    3 C7   O17  H17
CONECT      O17    1 C16
CONECT      O15    2 C8   H18
CONECT      C9     4 C8   C10  C14  H19
CONECT      C14    4 C13  C9   H20  H21
CONECT      C12    4 C13  C11  H22  H23
CONECT      C11    3 C10  C12  H24
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C3
CONECT      H15    1 O5
CONECT      H16    1 N18
CONECT      H17    1 C16
CONECT      H18    1 O15
CONECT      H19    1 C9
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C11
END   
HET    F6K             46
HETNAM     F6K Homosalinosporamide A - bound form
FORMUL      F6K    C16 H24 Cl1 N1 O4

RESIDUE   F6L     75
CONECT      C15    3 C18  N01  C14
CONECT      C16    3 C17  C19  N01
CONECT      C17    3 C16  C22  C18
CONECT      C19    3 C16  C20  H2
CONECT      C21    3 C22  C20  H3
CONECT      C22    3 C17  C21  H4
CONECT      C23    4 C18  H5   H6   H7
CONECT      C24    4 C18  H8   H9   H10
CONECT      C25    4 C26  N01  H11  H12
CONECT      C26    3 C25  C27  C31
CONECT      C18    4 C15  C17  C23  C24
CONECT      C20    3 C19  C21  H13
CONECT      C01    3 C02  C06  C13
CONECT      N01    3 C15  C16  C25
CONECT      O01    2 C04  C10
CONECT      C02    3 C01  C03  H14
CONECT      O02    2 C10  C11
CONECT      C03    3 C02  C04  H15
CONECT      O03    2 C07  H16
CONECT      C04    3 O01  C03  C05
CONECT      O04    2 C08  H17
CONECT      C05    3 C04  C06  H18
CONECT      O05    2 C09  H19
CONECT      C06    3 C01  C05  H20
CONECT      O06    2 C12  H21
CONECT      C07    4 O03  C08  C11  H22
CONECT      O07    2 C32  H23
CONECT      C08    4 O04  C07  C09  H24
CONECT      O08    1 C32
CONECT      C09    4 O05  C08  C10  H25
CONECT      C10    4 O01  O02  C09  H26
CONECT      C11    4 O02  C07  C12  H27
CONECT      C12    4 O06  C11  H28  H29
CONECT      C13    3 C01  C14  H30
CONECT      C14    3 C15  C13  H31
CONECT      C27    3 C26  C28  H32
CONECT      C28    3 C27  C29  H33
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C26  C30  H35
CONECT      C32    3 O07  O08  C29
CONECT      H2     1 C19
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C20
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 O03
CONECT      H17    1 O04
CONECT      H18    1 C05
CONECT      H19    1 O05
CONECT      H20    1 C06
CONECT      H21    1 O06
CONECT      H22    1 C07
CONECT      H23    1 O07
CONECT      H24    1 C08
CONECT      H25    1 C09
CONECT      H26    1 C10
CONECT      H27    1 C11
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C13
CONECT      H31    1 C14
CONECT      H32    1 C27
CONECT      H33    1 C28
CONECT      H34    1 C30
CONECT      H35    1 C31
END   
HET    F6L             75
HETNAM     F6L 4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4
HETNAM   2 F6L ,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimet
HETNAM   3 F6L hyl-2H-indol-1-yl]methyl]benzoic acid
FORMUL      F6L    C32 H34 N1 O8 1+

RESIDUE   F6M     77
CONECT      N3     1 C11
CONECT      C11    2 N3   C8
CONECT      C8     3 C11  C9   C7
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   C5   H2
CONECT      C7     3 C8   C6   H3
CONECT      C6     3 C7   C5   H4
CONECT      C5     3 C10  C6   N2
CONECT      N2     3 C5   C4   H5
CONECT      C4     3 N2   N1   N4
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   N8   C13
CONECT      N8     3 C3   C2   H6
CONECT      C2     4 N8   C1   H7   H8
CONECT      C1     4 C2   C31  H9   H10
CONECT      C31    4 C1   H11  H12  H13
CONECT      N4     2 C4   C12
CONECT      C12    3 N4   C13  H14
CONECT      C13    3 C3   C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    4 C15  C17  H15  H16
CONECT      C17    4 C16  C18  H17  H18
CONECT      C18    4 C17  N5   H19  H20
CONECT      N5     3 C18  C19  H21
CONECT      C19    3 N5   O1   C20
CONECT      O1     1 C19
CONECT      C20    4 C19  C28  N6   H22
CONECT      C28    4 C20  H23  H24  H25
CONECT      N6     3 C20  C27  C21
CONECT      C27    4 N6   H26  H27  H28
CONECT      C21    3 N6   O2   C22
CONECT      O2     1 C21
CONECT      C22    3 C21  C23  H29
CONECT      C23    3 C22  C24  H31
CONECT      C24    4 C23  N7   H33  H34
CONECT      N7     3 C24  C25  C26
CONECT      C25    4 N7   H36  H37  H38
CONECT      C26    4 N7   H39  H40  H41
CONECT      H1     1 C9
CONECT      H2     1 C10
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 N2
CONECT      H6     1 N8
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 C12
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 N5
CONECT      H22    1 C20
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C22
CONECT      H31    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C26
END   
HET    F6M             77
HETNAM     F6M N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)p
HETNAM   2 F6M yrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-
HETNAM   3 F6M 2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide
FORMUL      F6M    C29 H38 N8 O2

RESIDUE   F6N     16
CONECT      N      3 CA1  H1   H2
CONECT      CA1    4 N    C2   H4   H5
CONECT      C2     3 CA1  N2   O3
CONECT      N2     2 C2   CA2
CONECT      CA2    3 N2   C    C5
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      C5     3 CA2  O3   H7
CONECT      O3     2 C2   C5
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA1
CONECT      H5     1 CA1
CONECT      H7     1 C5
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    F6N             16
HETNAM     F6N 2-(aminomethyl)-1,3-oxazole-4-carboxylic acid
FORMUL      F6N    C5 H6 N2 O3

RESIDUE   F6O     81
CONECT      C1     4 C2   H1   H2   H3
CONECT      C10    3 C11  C9   H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C7   N13
CONECT      C14    3 N13  N15  N19
CONECT      C16    3 N15  N17  H6
CONECT      C18    3 N17  N19  N20
CONECT      C2     4 C1   C3   S4   H7
CONECT      C21    3 C22  C26  N20
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  C25  N29
CONECT      C25    3 C24  C26  H10
CONECT      C26    3 C21  C25  O27
CONECT      C28    4 O27  H11  H12  H13
CONECT      C3     4 C2   H14  H15  H16
CONECT      C30    4 C31  N29  H17  H18
CONECT      C31    4 C30  C32  H19  H20
CONECT      C32    4 C31  C33  N35  H21
CONECT      C33    4 C32  C34  H22  H23
CONECT      C34    4 C33  N29  H24  H25
CONECT      C36    4 C37  N35  H26  H27
CONECT      C37    4 C36  N38  H28  H29
CONECT      C39    4 C40  N38  H30  H31
CONECT      C40    4 C39  N35  H32  H33
CONECT      C41    4 N38  H34  H35  H36
CONECT      C7     3 C12  C8   S4
CONECT      C8     3 C7   C9   H37
CONECT      C9     3 C10  C8   H38
CONECT      N13    3 C12  C14  H39
CONECT      N15    2 C14  C16
CONECT      N17    2 C16  C18
CONECT      N19    2 C14  C18
CONECT      N20    3 C18  C21  H40
CONECT      N29    3 C24  C30  C34
CONECT      N35    3 C32  C36  C40
CONECT      N38    3 C37  C39  C41
CONECT      O27    2 C26  C28
CONECT      O5     1 S4
CONECT      O6     1 S4
CONECT      S4     4 C2   C7   O5   O6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C16
CONECT      H7     1 C2
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 C41
CONECT      H36    1 C41
CONECT      H37    1 C8
CONECT      H38    1 C9
CONECT      H39    1 N13
CONECT      H40    1 N20
END   
HET    F6O             81
HETNAM     F6O N4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-
HETNAM   2 F6O yl]phenyl]-N2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triaz
HETNAM   3 F6O ine-2,4-diamine
FORMUL      F6O    C29 H40 N8 O3 S1

RESIDUE   F6P     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    F6P             29
HETSYN     F6P FRUCTOSE-6-PHOSPHATE; 6-O-phosphono-beta-D-fructose; 6-
HETSYN   2 F6P O-phosphono-D-fructose; 6-O-phosphono-fructose
HETNAM     F6P 6-O-phosphono-beta-D-fructofuranose
FORMUL      F6P    C6 H13 O9 P1

RESIDUE   F6Q     40
CONECT      OAU    1 SAV
CONECT      SAV    4 OAU  OAS  OAT  CAP
CONECT      OAS    1 SAV
CONECT      OAT    2 SAV  H16
CONECT      CAP    4 SAV  CAO  H1   H2
CONECT      CAO    4 CAP  CAN  H3   H4
CONECT      CAN    4 CAO  NAM  H5   H6
CONECT      NAM    3 CAN  CAB  CAG
CONECT      CAB    3 NAM  CAC  CAA
CONECT      CAC    3 CAB  CAD  H7
CONECT      CAD    3 CAC  CAE  H8
CONECT      CAE    3 CAD  CAF  H9
CONECT      CAF    3 CAE  CAA  H10
CONECT      CAA    3 CAB  CAF  NAL
CONECT      NAL    3 CAA  CAG  PD
CONECT      CAG    3 NAM  NAL  CAH
CONECT      CAH    3 CAG  NAQ  CAR
CONECT      NAQ    3 CAH  CAI  PD
CONECT      CAI    3 NAQ  CAK  H11
CONECT      CAK    3 CAI  CAJ  H12
CONECT      CAJ    3 CAK  CAR  H13
CONECT      CAR    3 CAH  CAJ  H14
CONECT      CL2    1 PD
CONECT      PD     4 NAL  NAQ  CL2  CL1
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAI
CONECT      H12    1 CAK
CONECT      H13    1 CAJ
CONECT      H14    1 CAR
CONECT      CL1    1 PD
CONECT      H16    1 OAT
END   
HET    F6Q             40
HETNAM     F6Q N,N-pyridylbenzimidazole derivative-Pd complex
FORMUL      F6Q    C15 H15 Cl2 N3 O3 Pd1 S1 2+

RESIDUE   F6R     29
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C5   HC
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    HO2
CONECT      O3P    1 P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 O1
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT      HC     1 O5
xxCONECT      HO1    1 O1P
xxCONECT      HO2    1 O2P
END   
HET    F6R             29
HETNAM     F6R FRUCTOSE -6-PHOSPHATE
FORMUL      F6R    C6 H13 O9 P1

RESIDUE   F6T     42
CONECT      FAT    1 CAS
CONECT      CAS    3 FAT  CAU  CAR
CONECT      CAU    3 CAS  CAV  H1
CONECT      CAV    3 CAU  CAW  H2
CONECT      CAW    3 CAV  CAX  H3
CONECT      CAX    3 CAW  FAY  CAR
CONECT      FAY    1 CAX
CONECT      CAR    3 CAS  CAX  CAB
CONECT      CAB    4 CAR  CAA  CAC  H4
CONECT      CAA    4 CAB  H5   H6   H7
CONECT      CAC    4 CAB  CAD  H8   H9
CONECT      CAD    3 CAC  OAQ  NAE
CONECT      OAQ    1 CAD
CONECT      NAE    3 CAD  CAF  H10
CONECT      CAF    4 NAE  CAG  H11  H12
CONECT      CAG    3 CAF  CAP  CAH
CONECT      CAP    3 CAG  CAO  H13
CONECT      CAO    3 CAP  NAM  CAJ
CONECT      NAM    3 CAO  CAL  H14
CONECT      CAL    3 NAM  OAN  NAK
CONECT      OAN    1 CAL
CONECT      NAK    3 CAL  CAJ  H15
CONECT      CAJ    3 CAO  NAK  CAI
CONECT      CAI    3 CAJ  CAH  H16
CONECT      CAH    3 CAG  CAI  H17
CONECT      H1     1 CAU
CONECT      H2     1 CAV
CONECT      H3     1 CAW
CONECT      H4     1 CAB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 NAE
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAP
CONECT      H14    1 NAM
CONECT      H15    1 NAK
CONECT      H16    1 CAI
CONECT      H17    1 CAH
END   
HET    F6T             42
HETNAM     F6T (3~{S})-3-[2,6-bis(fluoranyl)phenyl]-~{N}-[(2-oxidanyli
HETNAM   2 F6T dene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide
FORMUL      F6T    C18 H17 F2 N3 O2

RESIDUE   F6U     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O3'  OP3
CONECT      OP2    2 P   HOP2
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C3A  C2'  H4
CONECT      C3A    4 C3'  H5   H6   H7
CONECT      C2'    4 C3'  C1'  N2'  H8
CONECT      C1'    4 C2'  O1'  H9   H10
CONECT      O1'    2 C1'  H11
CONECT      N2'    3 C2'  C2A  H12
CONECT      C2A    3 N2'  O2A  C2B
CONECT      O2A    1 C2A
CONECT      C2B    4 C2A  N9   H13  H14
CONECT      N9     3 C4   C2B  C8
CONECT      C8     3 N9   N7   H15
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H16  H17
CONECT      H1     1 C2
xxCONECT     HOP2    1 OP2
CONECT      H4     1 C3'
CONECT      H5     1 C3A
CONECT      H6     1 C3A
CONECT      H7     1 C3A
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C1'
CONECT      H11    1 O1'
CONECT      H12    1 N2'
CONECT      H13    1 C2B
CONECT      H14    1 C2B
CONECT      H15    1 C8
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    F6U             41
HETNAM     F6U [(2R,3R)-3-[2-(6-aminopurin-9-yl)ethanoylamino]-4-oxida
HETNAM   2 F6U nyl-butan-2-yl] dihydrogen phosphate
FORMUL      F6U    C11 H17 N6 O6 P1

RESIDUE   F6W     34
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C4   C    H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   S1
CONECT      C6     4 S1   C7   H5   H6
CONECT      C11    3 C12  C10  H7
CONECT      O1     1 S
CONECT      S      4 O1   O    N    C
CONECT      O      1 S
CONECT      N      3 S    H8   H9
CONECT      C      3 C1   C3   S
CONECT      S1     2 C5   C6
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C10
CONECT      H15    1 C9
END   
HET    F6W             34
HETNAM     F6W 4-(2-phenylethylsulfanyl)benzenesulfonamide
FORMUL      F6W    C14 H15 N1 O2 S2

RESIDUE   F6X     39
CONECT      C1'    4 C2'  O1'  H1   H2
CONECT      N1     3 C6   C2   C2B
CONECT      C6     3 N1   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4   H5   H6
CONECT      C2'    4 C1'  C3'  N2'  H7
CONECT      C3'    4 C2'  O3'  C3A  H8
CONECT      O3'    2 C3'  P
CONECT      OP1    1 P
CONECT      P      4 O3'  OP1  OP2  OP3
CONECT      OP2    2 P   HOP2
CONECT      C3A    4 C3'  H11  H12  H13
CONECT      O1'    2 C1'  H14
CONECT      N2'    3 C2'  C2A  H15
CONECT      C2A    3 N2'  O2A  C2B
CONECT      O2A    1 C2A
CONECT      C2B    4 N1   C2A  H16  H17
CONECT      H1     1 C1'
CONECT      H2     1 C1'
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 N4
CONECT      H6     1 N4
CONECT      H7     1 C2'
CONECT      H8     1 C3'
xxCONECT     HOP2    1 OP2
CONECT      H11    1 C3A
CONECT      H12    1 C3A
CONECT      H13    1 C3A
CONECT      H14    1 O1'
CONECT      H15    1 N2'
CONECT      H16    1 C2B
CONECT      H17    1 C2B
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    F6X             39
HETNAM     F6X [(2R,3R)-3-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
HETNAM   2 F6X ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosph
HETNAM   3 F6X ate
FORMUL      F6X    C10 H17 N4 O7 P1

RESIDUE   F6Y     40
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C21  H4
CONECT      O2     2 C1   C5
CONECT      C5     4 O2   C6   C18  C19
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   C11
CONECT      O3     2 C9   HA
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C6   C11  O4
CONECT      O4     2 C12  C13
CONECT      C13    3 O4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O5   C16
CONECT      O5     2 C15  H5
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C5   C13  C17
CONECT      C19    3 C2   C5   C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  O6   O7
CONECT      O6     1 C22
CONECT      O7     2 C22  H71
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 O3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H5     1 O5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H71    1 O7
END   
HET    F6Y             40
HETNAM     F6Y 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE
HETNAM   2 F6Y NE]-6-CARBOXYLIC ACID
FORMUL      F6Y    C21 H12 O7

RESIDUE   F6Z     40
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C21  C25
CONECT      O2     2 C1   C5
CONECT      C5     4 O2   C6   C18  C19
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   C11
CONECT      O3     2 C9   HA
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C6   C11  O4
CONECT      O4     2 C12  C13
CONECT      C13    3 O4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O5   C16
CONECT      O5     2 C15  H5
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C5   C13  C17
CONECT      C19    3 C2   C5   C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C4   C20  H21
CONECT      O6     1 C25
CONECT      C25    3 C4   O6   O7
CONECT      O7     2 C25  H71
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 O3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H5     1 O5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H71    1 O7
END   
HET    F6Z             40
HETNAM     F6Z 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE
HETNAM   2 F6Z NE]-5-CARBOXYLIC ACID
FORMUL      F6Z    C21 H12 O7

RESIDUE   F70     34
CONECT      NAB    1 CAC
CONECT      CAC    2 NAB  CAD
CONECT      CAD    4 CAC  OAE  H1   H2
CONECT      OAE    2 CAD  CAF
CONECT      CAF    3 OAE  OAG  CAH
CONECT      OAG    1 CAF
CONECT      CAH    3 CAF  CAK  CAI
CONECT      CAK    3 CAH  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAI    3 CAH  CAJ  H5
CONECT      CAJ    3 CAI  CAM  H6
CONECT      CAM    3 CAL  CAJ  CAN
CONECT      CAN    3 CAM  OAO  CAX
CONECT      OAO    2 CAN  CAP
CONECT      CAP    3 OAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  H7
CONECT      CAR    3 CAQ  CAS  H8
CONECT      CAS    3 CAR  CAT  H9
CONECT      CAT    3 CAS  CAU  H10
CONECT      CAU    3 CAP  CAT  CAV
CONECT      CAV    3 CAU  OAW  CAX
CONECT      OAW    1 CAV
CONECT      CAX    3 CAN  CAV  H11
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAI
CONECT      H6     1 CAJ
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAS
CONECT      H10    1 CAT
CONECT      H11    1 CAX
END   
HET    F70             34
HETNAM     F70 cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
FORMUL      F70    C18 H11 N1 O4

RESIDUE   F71     73
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C3
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 S1   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    F71             73
HETNAM     F71 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{
HETNAM   2 F71 [5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phe
HETNAM   3 F71 nylbutan-2-yl]benzamide
FORMUL      F71    C29 H33 N3 O6 S2

RESIDUE   F72     76
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      C11    4 C15  C18  H11 H11A
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C11  C13  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C11  C20  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  C18  H20 H20A
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    F72             76
HETNAM     F72 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexy
HETNAM   2 F72 lmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyb
HETNAM   3 F72 enzamide
FORMUL      F72    C31 H35 N3 O5 S2

RESIDUE   F73     42
CONECT      O2A    1 C2A
CONECT      C3'    4 O3'  C2'  C3A  H1
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  C1'  N2'  H2
CONECT      C1'    4 C2'  O1'  H3   H4
CONECT      N9     3 C8   C4   C2B
CONECT      C8     3 N9   N7   H5
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H7   H8
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      OP2    2 P   HOP2
CONECT      P      4 O3'  OP2  OP1  OP3
CONECT      OP1    1 P
CONECT      C3A    4 C3'  H11  H12  H13
CONECT      O1'    2 C1'  H14
CONECT      N2'    3 C2'  C2A  H15
CONECT      C2A    3 O2A  N2'  C2B
CONECT      C2B    4 N9   C2A  H16  H17
CONECT      H1     1 C3'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C8
CONECT      H6     1 N1
CONECT      H7     1 N2
CONECT      H8     1 N2
xxCONECT     HOP2    1 OP2
CONECT      H11    1 C3A
CONECT      H12    1 C3A
CONECT      H13    1 C3A
CONECT      H14    1 O1'
CONECT      H15    1 N2'
CONECT      H16    1 C2B
CONECT      H17    1 C2B
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    F73             42
HETNAM     F73 [(2R,3R)-3-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)e
HETNAM   2 F73 thanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phospha
HETNAM   3 F73 te
FORMUL      F73    C11 H17 N6 O7 P1

RESIDUE   F74     37
CONECT      C6     3 C5   O6   N1
CONECT      C5     3 C6   C4   N7
CONECT      C8     3 N9   N7   CL
CONECT      C4     3 C5   N9   N3
CONECT      C2     3 N3   N2   N1
CONECT      O6     1 C6
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C8   C4   C1'
CONECT      N3     3 C4   C2   H10
CONECT      N2     3 C2   H11  H12
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      CL     1 C8
CONECT      O3'    2 C3'  H13
xxCONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 O3'
CONECT      OP3    2 P    H1
xxCONECT      H1     1 OP3
END   
HET    F74             37
HETNAM     F74 8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)
FORMUL      F74    C10 H13 Cl1 N5 O7 P1

RESIDUE   F75     16
CONECT      N      3 CA1  H1   H2
CONECT      CA1    4 N    C2   H4   H5
CONECT      C2     3 CA1  N2   S1
CONECT      N2     2 C2   CA2
CONECT      CA2    3 N2   C    C5
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      C5     3 CA2  S1   H7
CONECT      S1     2 C2   C5
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA1
CONECT      H5     1 CA1
CONECT      H7     1 C5
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    F75             16
HETNAM     F75 2-(aminomethyl)-1,3-thiazole-4-carboxylic acid
FORMUL      F75    C5 H6 N2 O2 S1

RESIDUE   F76     55
CONECT      N01    2 C02  C32
CONECT      C02    3 N01  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  C26
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  C12
CONECT      C12    4 O11  C13  H5   H6
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H7
CONECT      C16    3 N15  C17  C25
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  S20  C24
CONECT      S20    4 C19  O21  O22  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N23    3 S20  H10  H11
CONECT      C24    3 C19  C25  H12
CONECT      C25    3 C16  C24  H13
CONECT      C26    3 C08  C27  C32
CONECT      C27    4 C26  C28  H14  H15
CONECT      C28    4 C27  C29  H16  H17
CONECT      C29    4 C28  C30  H18  H19
CONECT      C30    4 C29  C31  H20  H21
CONECT      C31    4 C30  C32  H22  H23
CONECT      C32    3 N01  C26  C31
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 N15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 N23
CONECT      H11    1 N23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
END   
HET    F76             55
HETNAM     F76 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrah
HETNAM   2 F76 ydro-6H-cyclohepta[b]quinoline-11-carboxylate
FORMUL      F76    C23 H23 N3 O5 S1

RESIDUE   F77     39
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N13
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C7   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT      N13    3 C6   S14 HN13
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 S14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  F23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      F23    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HO12    1 O12
CONECT     HN13    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    F77             39
HETSYN     F77 3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZ
HETSYN   2 F77 OIC ACID
HETNAM     F77 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBEN
HETNAM   2 F77 ZOIC ACID
FORMUL      F77    C16 H16 F1 N1 O4 S1

RESIDUE   F78     78
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C40  H14 H14A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C14  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    F78             78
HETNAM     F78 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul
HETNAM   2 F78 fonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzami
HETNAM   3 F78 de
FORMUL      F78    C33 H36 N2 O6 S1

RESIDUE   F79     45
CONECT      C1     3 C2   C6   N16
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11 H121 H122
CONECT      C13    3 C2   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      N16    3 C1   S17 HN16
CONECT      S17    4 N16  C18  O19  O20
CONECT      C18    3 S17  C21  C25
CONECT      O19    1 S17
CONECT      O20    1 S17
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C18  C24  H25
CONECT      F26    1 C23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HO15    1 O15
CONECT     HN16    1 N16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    F79             45
HETNAM     F79 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]
HETNAM   2 F79 AMINO}BENZOIC ACID
FORMUL      F79    C17 H19 F1 N2 O5 S1

RESIDUE   F7A     40
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     3 C8   C9   HN1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      O2     2 C11  C15
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   O1   C3
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    F7A             40
HETNAM     F7A N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide
FORMUL      F7A    C20 H14 F3 N1 O2

RESIDUE   F7B     19
CONECT      C02    3 C03  C07  O01
CONECT      C03    4 C02  C04  H1   H2
CONECT      C04    4 C03  S05  H3   H4
CONECT      C06    3 C07  C12  S05
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C11  CL1
CONECT      C11    3 C09  C12  H6
CONECT      C12    3 C06  C11  H7
CONECT      O01    1 C02
CONECT      S05    2 C04  C06
CONECT      CL1    1 C09
CONECT      H1     1 C03
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C08
CONECT      H6     1 C11
CONECT      H7     1 C12
END   
HET    F7B             19
HETNAM     F7B 6-chloranyl-2,3-dihydrothiochromen-4-one
FORMUL      F7B    C9 H7 Cl1 O1 S1

RESIDUE   F7C     14
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  O10
CONECT      C05    4 C04  O06  C07 H051
CONECT      O06    2 C05 H061
CONECT      C07    3 C05  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H2
CONECT      O10    1 C04
CONECT      H1     1 O01
CONECT     H051    1 C05
CONECT     H061    1 O06
CONECT      H2     1 O09
END   
HET    F7C             14
HETNAM     F7C (2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
FORMUL      F7C    C4 H4 O6

RESIDUE   F7D     43
CONECT      C4     3 C6   N2   C3
CONECT      C14    3 N5   C15  C19
CONECT      C5     3 N3   N4   N5
CONECT      C6     3 C4   N4   H1
CONECT      C11    2 C10  C12
CONECT      C7     4 C2   H2   H3   H4
CONECT      C8     4 C9   N2   H5   H6
CONECT      C9     2 C8   C13
CONECT      C10    4 C11  N1   H7   H8
CONECT      C12    2 C11  H9
CONECT      C13    2 C9   H10
CONECT      N1     3 C10  C3   C2
CONECT      N2     3 C4   C8   C1
CONECT      C3     3 C4   N1   N3
CONECT      N3     2 C5   C3
CONECT      C1     3 N2   C2   O1
CONECT      C2     4 C7   N1   C1   H11
CONECT      N4     2 C5   C6
CONECT      O1     1 C1
CONECT      N5     3 C14  C5   H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  F2
CONECT      C17    3 C16  C18  O2
CONECT      C18    3 C17  C19  F1
CONECT      C19    3 C14  C18  H14
CONECT      F1     1 C18
CONECT      O2     2 C17  H15
CONECT      F2     1 C16
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C2
CONECT      H12    1 N5
CONECT      H13    1 C15
CONECT      H14    1 C19
CONECT      H15    1 O2
END   
HET    F7D             43
HETNAM     F7D (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5
HETNAM   2 F7D ,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
FORMUL      F7D    C19 H15 F2 N5 O2

RESIDUE   F7E     61
CONECT      O3     2 C7   P
CONECT      C3     4 C4   O14  N1   H1
CONECT      C4     4 C3   C5   O1   H2
CONECT      O4     2 P    H3
CONECT      C7     4 O3   C6   H4   H5
CONECT      C9     4 O7   C8   C13  H6
CONECT      O7     2 C9   H7
CONECT      O8     2 C8   C10
CONECT      C8     4 C9   O8   O6   H8
CONECT      O6     2 C8   P1
CONECT      C6     4 C7   C5   O14  H9
CONECT      C5     4 C4   C6   O2   H10
CONECT      O5     2 P    P1
CONECT      C1     3 N    C14  C
CONECT      O1     2 C4   H11
CONECT      C2     3 N1   N    H12
CONECT      O2     2 C5   H13
CONECT      O13    1 P
CONECT      P      4 O3   O4   O5   O13
CONECT      P1     4 O6   O5   O11  O12
CONECT      O11    2 P1   H14
CONECT      O12    1 P1
CONECT      C10    4 O8   C11  C12  H15
CONECT      C11    4 C10  H16  H17  H18
CONECT      C12    3 C10  O10  C13
CONECT      O10    1 C12
CONECT      C13    4 C9   C12  O9   H19
CONECT      O9     2 C13  H20
CONECT      O14    2 C3   C6
CONECT      N1     3 C3   C2   C14
CONECT      N      2 C1   C2
CONECT      C14    3 C1   N1   N2
CONECT      N2     2 C14  C15
CONECT      C15    3 N2   N3   N4
CONECT      N3     3 C15  H21  H22
CONECT      N4     3 C15  C    H23
CONECT      C      3 C1   N4   O
CONECT      O      1 C
CONECT      H1     1 C3
CONECT      H2     1 C4
xxCONECT      H3     1 O4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 O7
CONECT      H8     1 C8
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 O1
CONECT      H12    1 C2
CONECT      H13    1 O2
xxCONECT      H14    1 O11
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C13
CONECT      H20    1 O9
CONECT      H21    1 N3
CONECT      H22    1 N3
CONECT      H23    1 N4
END   
HET    F7E             61
HETNAM     F7E [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene
HETNAM   2 F7E -1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy
HETNAM   3 F7E -oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},6~{R})-6-meth
HETNAM   4 F7E yl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydroge
HETNAM   5 F7E n phosphate
FORMUL      F7E    C16 H23 N5 O15 P2

RESIDUE   F7F     53
CONECT      C13    4 C15  C11  O14  H1
CONECT      C15    4 C13  O16  H2   H3
CONECT      C21    3 C22  N07  N25
CONECT      C22    4 C21  C28  N23  O24
CONECT      C26    3 N25  N27  O30
CONECT      C28    3 C22  N27  O29
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    3 C01  C03  C32
CONECT      C03    3 C02  C04  C05
CONECT      C04    4 C03  H7   H8   H9
CONECT      C05    3 C03  C06  H10
CONECT      C06    3 C05  N07  C31
CONECT      N07    3 C21  C06  C08
CONECT      C08    4 N07  C09  H11  H12
CONECT      C09    4 C08  O10  C11  H13
CONECT      O10    2 C09  H14
CONECT      C11    4 C13  C09  O12  H15
CONECT      O12    2 C11  H16
CONECT      O14    2 C13  H17
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H19
CONECT      N23    3 C22  O24  C31
CONECT      O24    2 C22  N23
CONECT      N25    2 C21  C26
CONECT      N27    3 C26  C28  H20
CONECT      O29    1 C28
CONECT      O30    1 C26
CONECT      C31    3 C06  N23  C32
CONECT      C32    3 C02  C31  H21
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 C08
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 O10
CONECT      H15    1 C11
CONECT      H16    1 O12
CONECT      H17    1 O14
xxCONECT      H18    1 O18
xxCONECT      H19    1 O20
CONECT      H20    1 N27
CONECT      H21    1 C32
END   
HET    F7F             53
HETNAM     F7F 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
FORMUL      F7F    C17 H21 N4 O10 P1

RESIDUE   F7H     37
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  C6'  C8'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   H71  H72  H73
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  C7'  O3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C7'    4 C3'  C6'  H7' H7''
CONECT      C6'    4 C5'  C7'  C8'  H6'
CONECT      C8'    4 C5'  C6'  H8' H8''
CONECT      O3'    2 C3'  H1
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H7'    1 C7'
CONECT     H7''    1 C7'
CONECT      H6'    1 C6'
CONECT      H8'    1 C8'
CONECT     H8''    1 C8'
CONECT      H1     1 O3'
END   
HET    F7H             37
HETNAM     F7H 4-azanyl-1-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxi
HETNAM   2 F7H danyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-5-methyl
HETNAM   3 F7H -pyrimidin-2-one
FORMUL      F7H    C13 H17 N3 O4

RESIDUE   F7I     55
CONECT      C23    3 C22  N2   N4
CONECT      C19    3 C18  C20  H1
CONECT      C18    3 C19  N1   N4
CONECT      C17    4 C16  N1   H2   H3
CONECT      C20    3 C19  N2   H4
CONECT      C21    3 C22  N3   H5
CONECT      C16    4 C17  O2   H6   H7
CONECT      C13    3 C12  O1   C8
CONECT      C11    3 C12  C10  C22
CONECT      C12    3 C13  C11  H8
CONECT      C10    3 C11  C9   H9
CONECT      C6     3 C5   C7   H10
CONECT      C5     3 C6   C4   H11
CONECT      C1     4 C2   N    H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H14
CONECT      O1     2 C13  C14
CONECT      O2     2 C16  C15
CONECT      C4     3 C5   C3   H15
CONECT      C7     3 C6   C2   H16
CONECT      N      3 C1   C    H17
CONECT      C      3 N    O    C8
CONECT      O      1 C
CONECT      C14    4 O1   C15  H18  H19
CONECT      C15    4 O2   C14  H20  H21
CONECT      C22    3 C23  C21  C11
CONECT      C8     3 C13  C    C9
CONECT      C9     3 C10  C8   H22
CONECT      N1     3 C18  C17  H23
CONECT      N2     3 C23  C20  N3
CONECT      N3     2 C21  N2
CONECT      N4     2 C23  C18
CONECT      H1     1 C19
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C7
CONECT      H17    1 N
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C9
CONECT      H23    1 N1
END   
HET    F7I             55
HETNAM     F7I ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetra
HETNAM   2 F7I cyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,1
HETNAM   3 F7I 4(21),15,18-heptaene-5-carboxamide
FORMUL      F7I    C24 H23 N5 O3

RESIDUE   F7J     67
CONECT      N3     3 C3   C22  H28
CONECT      C4     3 C3   C5   H4
CONECT      N2     3 C13  C16  C14
CONECT      C7     3 C6   C8   C2
CONECT      C6     3 C7   C5   N1
CONECT      C9     3 C8   N1   H6
CONECT      C13    4 N2   C12  H14  H13
CONECT      C20    4 C21  C19  H25  H24
CONECT      C21    4 C20  C17  H26  H27
CONECT      C8     3 C7   C9   C11
CONECT      C18    4 C19  C17  H20  H21
CONECT      C16    3 N2   O1   C17
CONECT      C19    4 C20  C18  H23  H22
CONECT      C26    3 C25  C27  H31
CONECT      C1     4 C2   H3   H2   H1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 N3   C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 C6   C9   C10
CONECT      C10    4 N1   H9   H8   H7
CONECT      C11    4 C8   C12  C15  H10
CONECT      C12    4 C13  C11  H12  H11
CONECT      C14    4 N2   C15  H15  H16
CONECT      C15    4 C11  C14  H18  H17
CONECT      O1     1 C16
CONECT      C17    4 C21  C18  C16  H19
CONECT      C22    3 N3   O2   C23
CONECT      O2     1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H29
CONECT      C25    3 C26  C24  H30
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H32
CONECT      C29    2 C27  N4
CONECT      N4     1 C29
CONECT      H28    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C9
CONECT      H14    1 C13
CONECT      H13    1 C13
CONECT      H25    1 C20
CONECT      H24    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H23    1 C19
CONECT      H22    1 C19
CONECT      H31    1 C26
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H9     1 C10
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H10    1 C11
CONECT      H12    1 C12
CONECT      H11    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C15
CONECT      H17    1 C15
CONECT      H19    1 C17
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H32    1 C28
END   
HET    F7J             67
HETNAM     F7J 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1
HETNAM   2 F7J ,4-dimethyl-1H-indol-5-yl}benzamide
FORMUL      F7J    C29 H32 N4 O2

RESIDUE   F7K     37
CONECT      C8     3 N9   N7   H8
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  C6'  C8'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C8   C4   C1'
CONECT      N7     2 C8   C5
CONECT      O6     1 C6
CONECT      N1     3 C2   C6   H1
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C3'    4 C4'  C2'  C7'  O3'
CONECT      C2'    4 C1'  C3' H2''  H2'
CONECT      C7'    4 C3'  C6' H7''  H7'
CONECT      C6'    4 C5'  C7'  C8'  H6'
CONECT      C8'    4 C5'  C6' H8''  H8'
CONECT      O3'    2 C3'  H2
CONECT      H8     1 C8
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT     H7''    1 C7'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT     H8''    1 C8'
CONECT      H8'    1 C8'
CONECT      H2     1 O3'
END   
HET    F7K             37
HETNAM     F7K 2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxi
HETNAM   2 F7K danyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-pu
HETNAM   3 F7K rin-6-one
FORMUL      F7K    C13 H15 N5 O4

RESIDUE   F7L     38
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C13  H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F12
CONECT      F12    1 C11
CONECT      C13    4 C2   N14  H13 H13A
CONECT      N14    3 C13  C15  C18
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N14  C17  H18 H18A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    F7L             38
HETNAM     F7L (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-
HETNAM   2 F7L 2-ol
FORMUL      F7L    C14 H20 F1 N1 O2

RESIDUE   F7M     66
CONECT      C11    3 C7   N12  H1
CONECT      C10    4 C7   C15  C16  H2
CONECT      C6     3 C7   C9   C8
CONECT      C7     3 C11  C10  C6
CONECT      C9     3 C6   C14  H3
CONECT      C2     3 C1   O3   N21
CONECT      C1     4 C2   C30  C34  H4
CONECT      O3     1 C2
CONECT      C4     3 O5   N18  C22
CONECT      O5     1 C4
CONECT      C8     3 C6   N12  C13
CONECT      N12    3 C11  C8   C35
CONECT      C13    3 C8   C17  H5
CONECT      C14    3 C9   C17  N18
CONECT      C15    4 C10  C19  H6   H7
CONECT      C16    4 C10  C20  H8   H9
CONECT      C17    3 C13  C14  H10
CONECT      N18    3 C4   C14  H11
CONECT      C19    4 C15  N21  H12  H13
CONECT      C20    4 C16  N21  H14  H15
CONECT      N21    3 C2   C19  C20
CONECT      C22    3 C4   N23  C27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H18
CONECT      C28    2 C26  N29
CONECT      N29    1 C28
CONECT      C30    4 C1   C31  H19  H20
CONECT      C31    4 C30  C32  H21  H22
CONECT      C32    4 C31  C33  H23  H24
CONECT      C33    4 C32  C34  H25  H26
CONECT      C34    4 C1   C33  H27  H28
CONECT      C35    4 N12  H29  H30  H31
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C1
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C35
END   
HET    F7M             66
HETNAM     F7M 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-
HETNAM   2 F7M methyl-1H-indol-5-yl}pyridine-2-carboxamide
FORMUL      F7M    C28 H31 N5 O2

RESIDUE   F7N     68
CONECT      C4     4 C5   O3   H37  H38
CONECT      C5     4 C4   C6   H39  H40
CONECT      C6     4 C5   C1   N33  H41
CONECT      C8     4 O7   H42  H43  H44
CONECT      C10    4 C11  N9   H45  H46
CONECT      C13    3 C12  C14  C18
CONECT      C17    3 C16  C18  C29
CONECT      C20    4 C21  C19  H55  H56
CONECT      C21    4 C20  C22  C24  C25
CONECT      C22    4 C21  C23  H58  H57
CONECT      C24    3 C21  N9   O28
CONECT      C26    4 C25  H62  H63  H61
CONECT      C1     4 C6   C2   O7   H34
CONECT      C11    4 C10  C14  H47  H48
CONECT      C12    4 C13  N9   H49  H50
CONECT      C14    3 C13  C11  N15
CONECT      C16    3 C17  N15  H51
CONECT      C18    3 C13  C17  H52
CONECT      C19    4 C20  C23  H53  H54
CONECT      C2     4 C1   O3   H36  H35
CONECT      C23    4 C22  C19  N33  H59
CONECT      C25    4 C21  C26  C27  H60
CONECT      C27    4 C25  H65  H66  H64
CONECT      C29    4 C17  F30  F31  F32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      N15    2 C14  C16
CONECT      N33    4 C6   C23  H67  H68
CONECT      N9     3 C10  C24  C12
CONECT      O28    1 C24
CONECT      O3     2 C4   C2
CONECT      O7     2 C8   C1
CONECT      H37    1 C4
CONECT      H38    1 C4
CONECT      H39    1 C5
CONECT      H40    1 C5
CONECT      H41    1 C6
CONECT      H42    1 C8
CONECT      H43    1 C8
CONECT      H44    1 C8
CONECT      H45    1 C10
CONECT      H46    1 C10
CONECT      H55    1 C20
CONECT      H56    1 C20
CONECT      H58    1 C22
CONECT      H57    1 C22
CONECT      H62    1 C26
CONECT      H63    1 C26
CONECT      H61    1 C26
CONECT      H34    1 C1
CONECT      H47    1 C11
CONECT      H48    1 C11
CONECT      H49    1 C12
CONECT      H50    1 C12
CONECT      H51    1 C16
CONECT      H52    1 C18
CONECT      H53    1 C19
CONECT      H54    1 C19
CONECT      H36    1 C2
CONECT      H35    1 C2
CONECT      H59    1 C23
CONECT      H60    1 C25
CONECT      H65    1 C27
CONECT      H66    1 C27
CONECT      H64    1 C27
CONECT      H67    1 N33
CONECT      H68    1 N33
END   
HET    F7N             68
HETNAM     F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-pro
HETNAM   2 F7N pan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-
HETNAM   3 F7N naphthyridin-6-yl]carbonyl]cyclopentyl]azanium
FORMUL      F7N    C24 H35 F3 N3 O3 1+

RESIDUE   F7O     38
CONECT      OP1    2 P    H1
CONECT      P      4 OP1  OP2  O3'  OP3
CONECT      OP2    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C2'  H2   H3
CONECT      C2'    4 C3'  C1'  N2'  H4
CONECT      C1'    4 C2'  O1'  H5   H6
CONECT      O1'    2 C1'  H7
CONECT      N2'    3 C2'  C2A  H8
CONECT      C2A    3 N2'  O2A  C2B
CONECT      O2A    1 C2A
CONECT      C2B    4 C2A  N9   H9   H10
CONECT      N9     3 C2B  C8   C4
CONECT      C8     3 N9   N7   H11
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H13  H14
CONECT      OP3    2 P    H15
xxCONECT      H1     1 OP1
CONECT      H2     1 C3'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 C1'
CONECT      H7     1 O1'
CONECT      H8     1 N2'
CONECT      H9     1 C2B
CONECT      H10    1 C2B
CONECT      H11    1 C8
CONECT      H12    1 C2
CONECT      H13    1 N6
CONECT      H14    1 N6
xxCONECT      H15    1 OP3
END   
HET    F7O             38
HETNAM     F7O [(2R)-2-[2-(6-aminopurin-9-yl)ethanoylamino]-3-oxidanyl
HETNAM   2 F7O -propyl] dihydrogen phosphate
FORMUL      F7O    C10 H15 N6 O6 P1

RESIDUE   F7P     43
CONECT      CB     4 CA   CG   H1   H2
CONECT      CA     4 CB   C    N    H3
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      N      3 CA   H4   H5
CONECT      C5     4 C4   H7   H8   H9
CONECT      C4     4 C5   C1   O6   H10
CONECT      C2     4 C1   H11  H12  H13
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H14
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  C1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  H15
CONECT      CZ2    3 CE2  CH2  H16
CONECT      CZ3    3 CE3  CH2  H17
CONECT      CH2    3 CZ2  CZ3  H18
CONECT      C1     4 C4   C2   NE1  C3
CONECT      C3     4 C1   H19  H20  H21
CONECT      O6     2 C4   H22
CONECT      O1     2 C    H23
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 CD1
CONECT      H15    1 CE3
CONECT      H16    1 CZ2
CONECT      H17    1 CZ3
CONECT      H18    1 CH2
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 O6
CONECT      H23    1 O1
END   
HET    F7P             43
HETNAM     F7P 1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
FORMUL      F7P    C16 H22 N2 O3

RESIDUE   F7Q     26
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAG  H6   H7
CONECT      CAG    4 CB   OAA  CAJ  CAK
CONECT      OAA    2 CAG  OAB
CONECT      OAB    2 OAA  H8
CONECT      CAJ    3 CAG  CAM  H9
CONECT      CAM    3 CAJ  CAO  H10
CONECT      CAO    3 CAM  OAE  CAL
CONECT      OAE    1 CAO
CONECT      CAL    3 CAO  CAK  H11
CONECT      CAK    3 CAG  CAL  H12
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 OAB
CONECT      H9     1 CAJ
CONECT      H10    1 CAM
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    F7Q             26
HETNAM     F7Q (2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cycl
HETNAM   2 F7Q ohexa-2,5-dien-1-yl]propanoic acid
FORMUL      F7Q    C9 H11 N1 O5

RESIDUE   F7R     36
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H1
CONECT      N1     3 C6   C2   C2B
CONECT      C4     3 C5   N3   N4
CONECT      C2     3 O2   N1   N3
CONECT      C5     3 C6   C4   H2
CONECT      OP1    2 P    H3
CONECT      P      4 OP1  OP2  O3'  OP3
CONECT      OP2    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C2'  H4   H5
CONECT      C2'    4 C3'  C1'  N2'  H6
CONECT      C1'    4 C2'  O1'  H7   H8
CONECT      O1'    2 C1'  H9
CONECT      N2'    3 C2'  C2A  H10
CONECT      C2A    3 N2'  O2A  C2B
CONECT      O2A    1 C2A
CONECT      C2B    4 N1   C2A  H11  H12
CONECT      N3     2 C4   C2
CONECT      N4     3 C4   H13  H14
CONECT      OP3    2 P    H15
CONECT      H1     1 C6
CONECT      H2     1 C5
xxCONECT      H3     1 OP1
CONECT      H4     1 C3'
CONECT      H5     1 C3'
CONECT      H6     1 C2'
CONECT      H7     1 C1'
CONECT      H8     1 C1'
CONECT      H9     1 O1'
CONECT      H10    1 N2'
CONECT      H11    1 C2B
CONECT      H12    1 C2B
CONECT      H13    1 N4
CONECT      H14    1 N4
xxCONECT      H15    1 OP3
END   
HET    F7R             36
HETNAM     F7R [(2R)-2-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)eth
HETNAM   2 F7R anoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
FORMUL      F7R    C9 H15 N4 O7 P1

RESIDUE   F7S     26
CONECT      C1     4 N    H1   H2   H3
CONECT      N      3 C1   CA   H4
CONECT      CA     4 N    C    CB   H6
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CD   CE   H9
CONECT      CD     4 CG   OD   H10  H11
CONECT      OD     2 CD   H12
CONECT      CE     4 CG   H13  H14  H15
CONECT      O1     2 C    H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 OD
CONECT      H13    1 CE
CONECT      H14    1 CE
CONECT      H15    1 CE
CONECT      H16    1 O1
END   
HET    F7S             26
HETNAM     F7S (4S)-5-hydroxy-N-methyl-L-leucine
FORMUL      F7S    C7 H15 N1 O3

RESIDUE   F7T     40
CONECT      OAU    1 SAV
CONECT      SAV    4 OAU  OAS  OAT  CAP
CONECT      OAS    1 SAV
CONECT      OAT    2 SAV  H16
CONECT      CAP    4 SAV  CAO  H1   H2
CONECT      CAO    4 CAP  CAN  H3   H4
CONECT      CAN    4 CAO  NAM  H5   H6
CONECT      NAM    3 CAN  CAB  CAG
CONECT      CAB    3 NAM  CAC  CAA
CONECT      CAC    3 CAB  CAD  H7
CONECT      CAD    3 CAC  CAE  H8
CONECT      CAE    3 CAD  CAF  H9
CONECT      CAF    3 CAE  CAA  H10
CONECT      CAA    3 CAB  CAF  NAL
CONECT      NAL    3 CAA  CAG  PT
CONECT      CAG    3 NAM  NAL  CAH
CONECT      CAH    3 CAG  NAQ  CAR
CONECT      NAQ    3 CAH  CAI  PT
CONECT      CAI    3 NAQ  CAK  H11
CONECT      CAK    3 CAI  CAJ  H12
CONECT      CAJ    3 CAK  CAR  H13
CONECT      CAR    3 CAH  CAJ  H14
CONECT      PT     4 NAL  NAQ  CL2  CL1
CONECT      CL2    1 PT
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAI
CONECT      H12    1 CAK
CONECT      H13    1 CAJ
CONECT      H14    1 CAR
CONECT      CL1    1 PT
CONECT      H16    1 OAT
END   
HET    F7T             40
HETNAM     F7T alkylated sulphonate-N,N-pyridylbenzimidazole-Pt comple
HETNAM   2 F7T x
FORMUL      F7T    C15 H15 Cl2 N3 O3 Pt1 S1 2+

RESIDUE   F7U     34
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      N1     3 C2   C6   H1
CONECT      C8     3 N7   N9   H2
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      O6     1 C6
CONECT      N9     3 C4   C8   C2B
CONECT      C2B    4 N9   C2A  H5   H6
CONECT      C2A    3 C2B  O2A  N2'
CONECT      O2A    1 C2A
CONECT      N2'    3 C2A  C2'  H7
CONECT      C2'    4 N2'  C1'  C3'  H8
CONECT      C1'    4 C2'  O1'  H9   H10
CONECT      O1'    2 C1'  H11
CONECT      C3'    4 C2'  O3'  H12  H13
CONECT      O3'    2 C3'  H14
CONECT      H1     1 N1
CONECT      H2     1 C8
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C2B
CONECT      H6     1 C2B
CONECT      H7     1 N2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C1'
CONECT      H11    1 O1'
CONECT      H12    1 C3'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
END   
HET    F7U             34
HETNAM     F7U 2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[1,3-bis(o
HETNAM   2 F7U xidanyl)propan-2-yl]ethanamide
FORMUL      F7U    C10 H14 N6 O4

RESIDUE   F7V     20
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD   H7
CONECT      CD     3 CG   CE   H8
CONECT      CE     4 CD   H9   H10  H11
CONECT      O1     2 C    H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD
CONECT      H9     1 CE
CONECT      H10    1 CE
CONECT      H11    1 CE
CONECT      H12    1 O1
END   
HET    F7V             20
HETNAM     F7V (2S,4E)-2-aminohex-4-enoic acid
FORMUL      F7V    C6 H11 N1 O2

RESIDUE   F7W     27
CONECT      F1     1 CZ2
CONECT      CZ2    3 F1   CH2  CE2
CONECT      CH2    3 CZ2  CZ3  H1
CONECT      CZ3    3 CH2  CE3  H2
CONECT      CE3    3 CZ3  CD2  H3
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE2    3 CZ2  CD2  NE1
CONECT      NE1    3 CE2  CD1  H4
CONECT      CD1    3 NE1  CG   H5
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     4 CB   N    C    H8
CONECT      N      3 CA   H9   H10
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 CH2
CONECT      H2     1 CZ3
CONECT      H3     1 CE3
CONECT      H4     1 NE1
CONECT      H5     1 CD1
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CA
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    F7W             27
HETNAM     F7W 7-Fluorotryptophan
FORMUL      F7W    C11 H11 F1 N2 O2

RESIDUE   F7X     39
CONECT      OP2    2 P    H1
CONECT      P      4 OP2  OP1  O3'  OP3
CONECT      OP1    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C2'  H2   H3
CONECT      C2'    4 C3'  C1'  N2'  H4
CONECT      C1'    4 C2'  O1'  H5   H6
CONECT      O1'    2 C1'  H7
CONECT      N2'    3 C2'  C2A  H8
CONECT      C2A    3 N2'  O2A  C2B
CONECT      O2A    1 C2A
CONECT      C2B    4 C2A  N9   H9   H10
CONECT      N9     3 C2B  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H11  H12
CONECT      N1     3 C2   C6   H13
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H14
CONECT      OP3    2 P    H15
xxCONECT      H1     1 OP2
CONECT      H2     1 C3'
CONECT      H3     1 C3'
CONECT      H4     1 C2'
CONECT      H5     1 C1'
CONECT      H6     1 C1'
CONECT      H7     1 O1'
CONECT      H8     1 N2'
CONECT      H9     1 C2B
CONECT      H10    1 C2B
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N1
CONECT      H14    1 C8
xxCONECT      H15    1 OP3
END   
HET    F7X             39
HETNAM     F7X [(2R)-2-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)etha
HETNAM   2 F7X noylamino]-3-oxidanyl-propyl] dihydrogen phosphate
FORMUL      F7X    C10 H15 N6 O7 P1

RESIDUE   F80     50
CONECT      C2     4 C1   H1   H2   H3
CONECT      C1     3 C2   N1   C3
CONECT      N1     2 C1   C20
CONECT      C3     3 C1   C5   H4
CONECT      C5     3 C3   N2   N3
CONECT      N2     3 C5   C4   H5
CONECT      C4     4 N2   H6   H7   H8
CONECT      N3     2 C5   C20
CONECT      C20    3 N1   N3   N5
CONECT      N5     3 C20  C6   H9
CONECT      C6     3 N5   C8   C7
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C8   C11  H11
CONECT      C11    3 C9   O1   C19
CONECT      O1     2 C11  C10
CONECT      C10    4 O1   H12  H13  H14
CONECT      C7     3 C6   C19  H15
CONECT      C19    3 C11  C7   C12
CONECT      C12    3 C19  C17  C13
CONECT      C17    3 C12  C16  H16
CONECT      C16    4 C17  N4   H17  H18
CONECT      N4     3 C16  C15  H19
CONECT      C15    4 N4   C14  H21  H22
CONECT      C14    4 C15  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 N2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N5
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C7
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N4
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C13
CONECT      H26    1 C13
END   
HET    F80             50
HETNAM     F80 N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phen
HETNAM   2 F80 yl]-N4,6-dimethyl-pyrimidine-2,4-diamine
FORMUL      F80    C19 H25 N5 O1

RESIDUE   F81     17
CONECT      C02    3 C03  C09  O01
CONECT      C03    3 C02  C06  O04
CONECT      C05    4 O04  H1   H2   H3
CONECT      C06    3 C03  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C02  C08 BR10
CONECT      O01    2 C02  H7
CONECT      O04    2 C03  C05
CONECT     BR10    1 C09
CONECT      H1     1 C05
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 O01
END   
HET    F81             17
HETNAM     F81 2-bromo-6-methoxyphenol
FORMUL      F81    C7 H7 Br1 O2

RESIDUE   F82     62
CONECT      C1     4 C2   N    C    H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     3 C4   N    H5
CONECT      O4     2 C24  C18
CONECT      C7     4 C8   C6   H6   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  O2
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C8   C12  O1
CONECT      C14    4 O1   H11  H12  H13
CONECT      C15    3 C16  O2   N4
CONECT      C16    3 C15  C21  C17
CONECT      C19    3 C20  O3   C18
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C16  C20  N3
CONECT      C22    3 N4   N3   H15
CONECT      C24    4 O4   H16  H17  H18
CONECT      O      1 C6
CONECT      C6     3 C7   O    N2
CONECT      N2     3 C6   C4   H19
CONECT      C4     3 C3   N2   C5
CONECT      C5     3 C4   N1   H20
CONECT      N1     2 C5   N
CONECT      N      3 C1   C3   N1
CONECT      C      4 C1   H21  H22  H23
CONECT      O1     2 C13  C14
CONECT      O2     2 C11  C15
CONECT      N4     2 C15  C22
CONECT      N3     2 C21  C22
CONECT      O3     2 C19  C23
CONECT      C23    4 O3   H24  H25  H26
CONECT      C18    3 O4   C19  C17
CONECT      C17    3 C16  C18  H27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 N2
CONECT      H20    1 C5
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C17
END   
HET    F82             62
HETNAM     F82 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl
HETNAM   2 F82 ]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide
FORMUL      F82    C25 H27 N5 O5

RESIDUE   F83     40
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11 H12A
CONECT      C2     4 C1   N1   C10  H2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   S1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C2   C9  H101 H102
CONECT      S1     4 C6   O2   O3   N2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C11  HN2
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      CL1    1 C14
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    F83             40
HETSYN     F83 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3
HETSYN   2 F83 ,4-TETRAHYDROISOQUINOLINE
HETNAM     F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRA
HETNAM   2 F83 HYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      F83    C16 H17 Cl1 N2 O3 S1

RESIDUE   F85     53
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C12  C16  C17  C18
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C15  H18 H18A H18B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    F85             53
HETNAM     F85 N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosy
HETNAM   2 F85 lamine
FORMUL      F85    C18 H26 N2 O7

RESIDUE   F86     39
CONECT      C8     2 N3   C1
CONECT      C5     3 N1   C7   C1
CONECT      C6     4 C4   O4   H1   H2
CONECT      N1     3 C5   N2   C9
CONECT      C2     4 O2   C1   C3   H3
CONECT      N3     1 C8
CONECT      C4     4 C6   C3   O1   H4
CONECT      O2     2 C2   H5
CONECT      N2     2 N1   C12
CONECT      O4     2 C6   P1
CONECT      N4     2 C11  C12
CONECT      C7     3 C5   C10  H6
CONECT      O6     2 P1   H7
CONECT      C1     4 C8   C5   C2   O1
CONECT      C10    3 C7   C9   H8
CONECT      C11    3 N4   C9   N5
CONECT      C12    3 N2   N4   H9
CONECT      C3     4 C2   C4   O3   H10
CONECT      C9     3 N1   C10  C11
CONECT      N5     3 C11  H11  H12
CONECT      O1     2 C4   C1
CONECT      O3     2 C3   H13
CONECT      O5     1 P1
CONECT      P1     4 O4   O6   O5   O7
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 O2
CONECT      H6     1 C7
CONECT      H7     1 O6
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C3
CONECT      H11    1 N5
CONECT      H12    1 N5
CONECT      H13    1 O3
CONECT      O7     2 P1   H14
CONECT      H14    1 O7
END   
HET    F86             39
HETSYN     F86 Remdesivir, bound form
HETNAM     F86 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,
HETNAM   2 F86 2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]
HETNAM   3 F86 methyl dihydrogen phosphate
FORMUL      F86    C12 H14 N5 O7 P

RESIDUE   F87     53
CONECT      N2     2 C1   C2
CONECT      C3     3 C4   C2   N3
CONECT      C4     3 C3   N1   N4
CONECT      C5     3 C6   N3   O1
CONECT      C6     4 C5   C15  N4   H1
CONECT      C7     4 C8   N3   H2   H3
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   H4
CONECT      C10    4 C11  N4   H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  C14  H9
CONECT      C15    4 C6   H10  H11  H12
CONECT      C16    3 C17  C21  N5
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  F2
CONECT      C19    3 C18  C20  O2
CONECT      C20    3 C19  C21  F1
CONECT      C21    3 C16  C20  H14
CONECT      N1     2 C4   C1
CONECT      C1     3 N2   N1   N5
CONECT      C2     3 N2   C3   H15
CONECT      N3     3 C3   C5   C7
CONECT      N4     3 C4   C6   C10
CONECT      O1     1 C5
CONECT      C13    4 C12  H16  H17  H18
CONECT      C14    4 C12  H19  H20  H21
CONECT      N5     3 C16  C1   H22
CONECT      F1     1 C20
CONECT      F2     1 C18
CONECT      O2     2 C19  H23
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C2
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 N5
CONECT      H23    1 O2
END   
HET    F87             53
HETNAM     F87 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8
HETNAM   2 F87 -(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin
HETNAM   3 F87 -6(5H)-one
FORMUL      F87    C21 H23 F2 N5 O2

RESIDUE   F88     55
CONECT      C1     4 N    C    H1   H2
CONECT      C2     3 C3   N    H3
CONECT      C3     3 C2   C5   C4
CONECT      C7     3 C8   C12  N2
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  O1
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  H7
CONECT      C13    3 C14  O1   N4
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C17  O3
CONECT      C19    3 C14  N3   C18
CONECT      C20    3 N4   N3   H9
CONECT      C21    4 O2   H10  H11  H12
CONECT      C22    4 O3   H13  H14  H15
CONECT      O      1 C6
CONECT      C6     3 O    C5   N2
CONECT      C5     4 C3   C6   H16  H17
CONECT      C4     3 C3   N1   H18
CONECT      N1     2 C4   N
CONECT      N      3 C1   C2   N1
CONECT      C      4 C1   H19  H20  H21
CONECT      N2     3 C7   C6   H22
CONECT      O1     2 C10  C13
CONECT      N4     2 C13  C20
CONECT      N3     2 C19  C20
CONECT      C18    3 C19  C17  H23
CONECT      C17    3 C16  C18  O2
CONECT      O2     2 C21  C17
CONECT      O3     2 C16  C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 N2
CONECT      H23    1 C18
END   
HET    F88             55
HETNAM     F88 ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-e
HETNAM   2 F88 thylpyrazol-4-yl)ethanamide
FORMUL      F88    C23 H23 N5 O4

RESIDUE   F89     61
CONECT      C1     3 O1A  N2   C1A
CONECT      O1A    1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   C3M  N4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C1B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C1B  H10
CONECT      C1B    3 C6A  C10  C1A
CONECT      C1A    3 C1   C4A  C1B
CONECT      C11    4 C9   N12 H111 H112
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  N   H191 H192
CONECT      C      3 C16  O    N
CONECT      O      1 C
CONECT      N      3 C19  C    CA
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN2    1 N2
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    F89             61
HETSYN     F89 FOLATE ANALOG 1843U89
HETNAM     F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-
HETNAM   2 F89 9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
FORMUL      F89    C27 H24 N4 O6

RESIDUE   F8A     45
CONECT      F27    1 C24
CONECT      C24    4 F27  F25  F26  C19
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C19    3 C24  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C17
CONECT      C17    4 C18  N9   H17 H17A
CONECT      N9     3 C17  C8   C1
CONECT      C8     3 N9   C16  C7
CONECT      C16    4 C8   C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C7   H13 H13A
CONECT      C7     3 C8   C13  C6
CONECT      C1     3 N9   C6   C2
CONECT      C6     3 C7   C1   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C10
CONECT      C10    3 C2   O12  O11
CONECT      O12    2 C10 HO12
CONECT      O11    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO12    1 O12
END   
HET    F8A             45
HETNAM     F8A 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-car
HETNAM   2 F8A bazole-8-carboxylic acid
FORMUL      F8A    C21 H18 F3 N1 O2

RESIDUE   F8B     57
CONECT      C1     4 C2   C3   C    H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     3 C1   C4   N2
CONECT      C7     3 C8   C12  N3
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  O1
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      C13    3 C14  O1   N5
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  O3
CONECT      C19    3 C14  N4   C18
CONECT      C20    3 N5   N4   H10
CONECT      C21    4 O2   H11  H12  H13
CONECT      C22    4 O3   H14  H15  H16
CONECT      O      1 C6
CONECT      C6     3 O    C5   N3
CONECT      C5     4 C6   N    H17  H18
CONECT      N      3 C5   C4   N1
CONECT      C4     3 C3   N    H19
CONECT      N1     2 N    N2
CONECT      N2     2 C3   N1
CONECT      C      4 C1   H20  H21  H22
CONECT      N3     3 C7   C6   H23
CONECT      O1     2 C10  C13
CONECT      N5     2 C13  C20
CONECT      N4     2 C19  C20
CONECT      C18    3 C19  C17  H24
CONECT      C17    3 C16  C18  O2
CONECT      O2     2 C21  C17
CONECT      O3     2 C16  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C4
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 N3
CONECT      H24    1 C18
END   
HET    F8B             57
HETNAM     F8B ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-p
HETNAM   2 F8B ropan-2-yl-1,2,3-triazol-1-yl)ethanamide
FORMUL      F8B    C23 H24 N6 O4

RESIDUE   F8C     84
CONECT      C13    4 C14  C17  C12  H1
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H2   H3
CONECT      C17    4 C13  C16  H4   H5
CONECT      C19    4 C11  O20  H6   S1
CONECT      O22    2 C02  C23
CONECT      N28    3 C29  C34  C27
CONECT      C29    3 N28  C30  O33
CONECT      C30    4 C29  C31  C32  H8
CONECT      C31    4 C30  H9   H10  H11
CONECT      C32    4 C30  H12  H13  H14
CONECT      C34    4 N28  C35  H15  H16
CONECT      C35    4 C34  C25  H17  H18
CONECT      C02    3 O22  N03  O01
CONECT      C04    4 C05  C09  N03  H19
CONECT      C05    4 C04  C06  H20  H21
CONECT      C06    4 C05  C07  C08  H22
CONECT      C07    4 C06  H23  H24  H25
CONECT      C08    4 C06  H26  H27  H28
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C19  C12  N10  H29
CONECT      C12    4 C13  C11  H30  H31
CONECT      C23    4 O22  C24  C36  H32
CONECT      C24    4 C23  C25  H33  H34
CONECT      C25    4 C35  C24  C26  C36
CONECT      C26    4 C25  C27  H35  H36
CONECT      C27    4 N28  C26  H37  H38
CONECT      C36    4 C23  C25  H39  H40
CONECT      N03    3 C02  C04  H41
CONECT      N10    3 C09  C11  H42
CONECT      N15    3 C14  C16  H43
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H44
CONECT      O21    1 C09
CONECT      O33    1 C29
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C34
CONECT      H16    1 C34
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 C04
CONECT      H20    1 C05
CONECT      H21    1 C05
CONECT      H22    1 C06
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C08
CONECT      H29    1 C11
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 N03
CONECT      H42    1 N10
CONECT      H43    1 N15
CONECT      H44    1 O20
CONECT      S1     4 C19  O1   O3   O2
CONECT      O1     1 S1
CONECT      O3     2 S1   H7
CONECT      O2     1 S1
CONECT      H7     1 O3
END   
HET    F8C             84
HETNAM     F8C (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azas
HETNAM   2 F8C piro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3
HETNAM   3 F8C S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      F8C    C26 H44 N4 O9 S1

RESIDUE   F8D     32
CONECT      C13    3 C12  C14 H131
CONECT      C17    3 C11  C16  C18
CONECT      C01    4 C02 H012 H013 H011
CONECT      C02    3 C01  O03  N04
CONECT      O03    1 C02
CONECT      N04    3 C02  C05  C18
CONECT      C05    4 N04  C06 H051 H052
CONECT      C06    4 C05  C07  C09 H061
CONECT      C07    4 C06  O08 H072 H071
CONECT      O08    2 C07 H081
CONECT      C09    4 C06  O10  C18 H091
CONECT      O10    2 C09  C11
CONECT      C11    3 C17  O10  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13 CL15  C16
CONECT     CL15    1 C14
CONECT      C16    3 C17  C14 H161
CONECT      C18    4 C17  N04  C09 H181
CONECT     H131    1 C13
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 O08
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
END   
HET    F8D             32
HETNAM     F8D 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-te
HETNAM   2 F8D trahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
FORMUL      F8D    C13 H14 Cl1 N1 O3

RESIDUE   F8E     32
CONECT      BR     1 C10
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 BR   C5   C9
CONECT      N12    3 C7   C13 HN12
CONECT      C13    3 N12  C14  N22
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C19 HN17
CONECT      C19    3 C14  N17  N20
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C13  C21
CONECT     HN17    1 N17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
END   
HET    F8E             32
HETNAM     F8E methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)
HETNAM   2 F8E benzoate
FORMUL      F8E    C14 H11 Br1 N4 O2

RESIDUE   F8F     24
CONECT      N      3 C12  H1   H2
CONECT      C12    4 N    C13  C16  H4
CONECT      C13    4 C12  C14  O27  H5
CONECT      C14    4 C13  C15  O26  H6
CONECT      C15    4 C14  C87  O1   H7
CONECT      C16    4 C12  O1   H8   O2
CONECT      C87    3 C15  O24  O25
CONECT      O1     2 C15  C16
CONECT      O24    2 C87  H10
CONECT      O25    1 C87
CONECT      O26    2 C14  H11
CONECT      O27    2 C13  H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H10    1 O24
CONECT      H11    1 O26
CONECT      H12    1 O27
CONECT      O2     2 C16  H3
CONECT      H3     1 O2
END   
HET    F8F             24
HETNAM     F8F (2S,5S)-5-azanyl-3,4,6-tris(oxidanyl)oxane-2-carboxylic
HETNAM   2 F8F  acid
FORMUL      F8F    C6 H11 N1 O6

RESIDUE   F8G    111
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1'    4 C2'  N9   O4'  H2
CONECT      C2     3 N1   N3   H3
CONECT      C2'    4 C1'  C3'  O2'  H4
CONECT      C3'    4 C2'  C4'  O3'  H5
CONECT      C4'    4 C3'  C5'  O4'  H6
CONECT      C5'    4 C4'  O5'  H7   H8
CONECT      CAA    4 CAB  CAF  H9   H10
CONECT      CAB    3 CAA  CAC  OAH
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    4 CAC  CAE  CAK  OAO
CONECT      CAE    4 CAD  CAF  CAI  H12
CONECT      CAF    4 CAA  CAE  H13  H14
CONECT      CAG    3 CAC  OAJ  SAP
CONECT      CAI    4 CAE  H15  H16  H17
CONECT      CAK    4 CAD  CAL  H18  H19
CONECT      CAL    4 CAK  CAM  H20  H21
CONECT      CAM    3 CAL  OAN  OAO
CONECT      CAQ    4 CAR  SAP  H22  H23
CONECT      CAR    4 CAQ  NAS  H24  H25
CONECT      CAT    3 CAU  NAS  OBJ
CONECT      CAU    4 CAT  CAV  H26  H27
CONECT      CAV    4 CAU  NAW  H28  H29
CONECT      CAX    3 CAY  NAW  OBK
CONECT      CAY    4 CAX  CAZ  OBL  H30
CONECT      CAZ    4 CAY  CBA  CBM  CBN
CONECT      CBA    4 CAZ  OBB  H31  H32
CONECT      CBM    4 CAZ  H33  H34  H35
CONECT      CBN    4 CAZ  H36  H37  H38
CONECT      N6     3 C6   H39  H40
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   C1'
CONECT      NAS    3 CAR  CAT  H41
CONECT      NAW    3 CAV  CAX  H42
CONECT      O2'    2 C2'  H43
CONECT      O3'    2 C3'  PCH
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  PBE
CONECT      OAH    2 CAB  H11
CONECT      OAJ    1 CAG
CONECT      OAN    1 CAM
CONECT      OAO    2 CAD  CAM
CONECT      OBB    2 CBA  PBC
CONECT      OBD    2 PBC  PBE
CONECT      OBJ    1 CAT
CONECT      OBK    1 CAX
CONECT      OBL    2 CAY  H44
CONECT      OBO    2 PBC  H45
CONECT      OBP    1 PBC
CONECT      OBQ    1 PBE
CONECT      OBR    2 PBE  H46
CONECT      OCI    2 PCH  H47
CONECT      OCJ    1 PCH
CONECT      OCK    2 PCH  H48
CONECT      PBC    4 OBB  OBD  OBO  OBP
CONECT      PBE    4 O5'  OBD  OBQ  OBR
CONECT      PCH    4 O3'  OCI  OCJ  OCK
CONECT      SAP    2 CAG  CAQ
CONECT      H1     1 C8
CONECT      H2     1 C1'
CONECT      H3     1 C2
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 C4'
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H12    1 CAE
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAK
CONECT      H19    1 CAK
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAR
CONECT      H25    1 CAR
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAY
CONECT      H31    1 CBA
CONECT      H32    1 CBA
CONECT      H33    1 CBM
CONECT      H34    1 CBM
CONECT      H35    1 CBM
CONECT      H36    1 CBN
CONECT      H37    1 CBN
CONECT      H38    1 CBN
CONECT      H39    1 N6
CONECT      H40    1 N6
CONECT      H41    1 NAS
CONECT      H42    1 NAW
CONECT      H43    1 O2'
CONECT      H44    1 OBL
xxCONECT      H45    1 OBO
xxCONECT      H46    1 OBR
xxCONECT      H47    1 OCI
xxCONECT      H48    1 OCK
CONECT      H11    1 OAH
END   
HET    F8G            111
HETNAM     F8G S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl
HETNAM   2 F8G )-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9
HETNAM   3 F8G -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-
HETNAM   4 F8G trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta
HETNAM   5 F8G decan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxasp
HETNAM   6 F8G iro[4.5]dec-6-ene-6-carbothioate (non-preferred name)
FORMUL      F8G    C32 H48 N7 O20 P3 S1

RESIDUE   F8H     61
CONECT      C1     4 C2   C3   C    H1
CONECT      C2     4 C1   H2   H3   H4
CONECT      C3     3 C1   C4   N2
CONECT      N6     2 C13  C23
CONECT      C7     3 C8   C12  N3
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      C13    3 N6   C14  N4
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  N5
CONECT      C16    3 C15  C17  H9
CONECT      C19    3 C14  F    C18
CONECT      C20    4 C21  O1   H10  H11
CONECT      C21    4 C20  O2   H12  H13
CONECT      C22    4 O2   H14  H15  H16
CONECT      F      1 C19
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C16  C18  O1
CONECT      O1     2 C20  C17
CONECT      O2     2 C21  C22
CONECT      N5     2 C15  C23
CONECT      C23    3 N6   N5   H18
CONECT      N4     3 C10  C13  H19
CONECT      N3     3 C7   C6   H20
CONECT      C6     3 N3   O    C5
CONECT      O      1 C6
CONECT      C5     4 C6   N    H21  H22
CONECT      N      3 C5   C4   N1
CONECT      C4     3 C3   N    H23
CONECT      N1     2 N    N2
CONECT      N2     2 C3   N1
CONECT      C      4 C1   H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C18
CONECT      H18    1 C23
CONECT      H19    1 N4
CONECT      H20    1 N3
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C4
CONECT      H24    1 C
CONECT      H25    1 C
CONECT      H26    1 C
END   
HET    F8H             61
HETNAM     F8H ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-y
HETNAM   2 F8H l]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)eth
HETNAM   3 F8H anamide
FORMUL      F8H    C24 H26 F1 N7 O3

RESIDUE   F8I     54
CONECT      C1     4 C2   C3   C4   N
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   H4   H5   H6
CONECT      C4     4 C1   H7   H8   H9
CONECT      C5     3 C6   C10  C
CONECT      C8     3 C9   C7   C17
CONECT      C9     3 C8   C10  H10
CONECT      C6     3 C5   C7   H11
CONECT      C7     3 C8   C6   H12
CONECT      C10    3 C5   C9   O1
CONECT      C11    4 C12  O1   H13  H14
CONECT      C12    4 C11  O2   H15  H16
CONECT      C13    4 C14  O2   H17  H18
CONECT      C14    4 C13  N1   H19  H20
CONECT      C15    3 C20  N1   N2
CONECT      C16    3 C17  N2   N4
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C17  N3   H21
CONECT      C19    3 C20  N4   H22
CONECT      C20    3 C15  C19  H23
CONECT      O1     2 C10  C11
CONECT      O2     2 C12  C13
CONECT      N      3 C1   C    H24
CONECT      C      3 C5   N    O
CONECT      O      1 C
CONECT      N1     3 C14  C15  H25
CONECT      N2     2 C15  C16
CONECT      N3     2 C18  N4
CONECT      N4     3 C16  C19  N3
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C9
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 N
CONECT      H25    1 N1
END   
HET    F8I             54
HETNAM     F8I ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetrac
HETNAM   2 F8I yclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14
HETNAM   3 F8I (21),15,18-heptaene-5-carboxamide
FORMUL      F8I    C21 H25 N5 O3

RESIDUE   F8J     78
CONECT      N      3 CA   CAN  CBI
CONECT      CA     4 N    C    H1   H2
CONECT      C      3 CA   O    NAY
CONECT      O      1 C
CONECT      CAA    4 CBJ  H3   H4   H5
CONECT      CAB    4 CBJ  H6   H7   H8
CONECT      CAC    4 NBK  H9   H10  H11
CONECT      CAF    3 CAG  CAI  H12
CONECT      CAG    3 CAF  CAJ  H13
CONECT      CAH    3 CAK  CBC  H14
CONECT      CAI    3 CAF  CBF  H15
CONECT      CAJ    3 CAG  CBG  H16
CONECT      CAK    3 CAH  CBH  H17
CONECT      CAL    3 CBD  NAZ  H18
CONECT      CAM    3 CBC  CBI  H19
CONECT      CAN    3 N    CBE  H20
CONECT      CAO    4 CAP  NAW  H21  H22
CONECT      CAP    4 CAO  CBD  H23  H24
CONECT      CAQ    4 CAS  NBK  H25  H26
CONECT      CAR    4 CAT  NBK  H27  H28
CONECT      CAS    4 CAQ  NBL  H29  H30
CONECT      CAT    4 CAR  NBL  H31  H32
CONECT      CAV    4 CBE  NBL  H33  H34
CONECT      CBB    3 NAW  NAX  SAE
CONECT      CBC    3 CAH  CAM  NAX
CONECT      CBD    3 CAL  CAP  CBG
CONECT      CBE    3 CAN  CAV  CBH
CONECT      CBF    3 CAI  CBG  NAZ
CONECT      CBG    3 CAJ  CBD  CBF
CONECT      CBH    3 CAK  CBE  CBI
CONECT      CBI    3 N    CAM  CBH
CONECT      CBJ    4 CAA  CAB  NAY  H35
CONECT      NAW    3 CAO  CBB  H36
CONECT      NAX    3 CBB  CBC  H37
CONECT      NAY    3 C    CBJ  H38
CONECT      NAZ    3 CAL  CBF  H39
CONECT      NBK    3 CAC  CAQ  CAR
CONECT      NBL    3 CAS  CAT  CAV
CONECT      SAE    1 CBB
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAF
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAQ
CONECT      H26    1 CAQ
CONECT      H27    1 CAR
CONECT      H28    1 CAR
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAT
CONECT      H32    1 CAT
CONECT      H33    1 CAV
CONECT      H34    1 CAV
CONECT      H35    1 CBJ
CONECT      H36    1 NAW
CONECT      H37    1 NAX
CONECT      H38    1 NAY
CONECT      H39    1 NAZ
END   
HET    F8J             78
HETNAM     F8J 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[
HETNAM   2 F8J (4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propa
HETNAM   3 F8J n-2-yl)acetamide
FORMUL      F8J    C30 H39 N7 O1 S1

RESIDUE   F8K     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  N17
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C7   C11  H7
CONECT      O13    2 C4   C14
CONECT      C14    4 O13  H8   H9   H10
CONECT      O15    2 C11  C16
CONECT      C16    4 O15  H11  H12  H13
CONECT      N17    3 C10  C18  H14
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C18  C22  H18
CONECT      C24    4 C21  N25  H19  H20
CONECT      N25    4 C24  C26  C27  H21
CONECT      C26    4 N25  H22  H23  H24
CONECT      C27    4 N25  H25  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
END   
HET    F8K             54
HETNAM     F8K [4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]m
HETNAM   2 F8K ethyl-dimethyl-azanium
FORMUL      F8K    C23 H27 N2 O2 1+

RESIDUE   F8L    155
CONECT      C16    4 C17  H1   H2   C15
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H5   H6   H7
CONECT      C19    3 C17  C20  H8
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  C22  H12  H13
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H15  H16  H17
CONECT      C24    3 C22  C25  H18
CONECT      C25    4 C24  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  H25  H26  H27
CONECT      C29    3 C27  C30  H28
CONECT      C30    4 C29  C31  H30  H31
CONECT      C31    4 C30  C32  H32  H33
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C32  H35  H36  H37
CONECT      C34    3 C32  C35  H38
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  H42  H43
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37  H45  H46  H47
CONECT      C39    3 C37  C40  H48
CONECT      C40    4 C39  C41  H50  H51
CONECT      C41    4 C40  C42  H52  H53
CONECT      C42    3 C41  C43  C44
CONECT      C43    4 C42  H55  H56  H57
CONECT      C44    3 C42  C45  H58
CONECT      C45    4 C44  C46  H60  H61
CONECT      C46    4 C45  C47  H62  H63
CONECT      C47    3 C46  C48  C49
CONECT      C48    4 C47  H65  H66  H67
CONECT      C49    3 C47  C50  H68
CONECT      C50    4 C49  O51  H70  H71
CONECT      C55    4 C57  O54  O56  H72
CONECT      C57    4 C55  C59  O58  H73
CONECT      C59    4 C57  C61  O60  H74
CONECT      C61    4 C59  C62  O56  H75
CONECT      C62    4 C61  O63  H76  H77
CONECT      O51    2 C50  P52
CONECT      O53    2 P52  H78
CONECT      O54    2 C55  P52
CONECT      O56    2 C55  C61
CONECT      O58    2 C57  H79
CONECT      O60    2 C59  H80
CONECT      O63    2 C62  H81
CONECT      O64    1 P52
CONECT      P52    4 O51  O53  O54  O64
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H45    1 C38
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C39
CONECT      H50    1 C40
CONECT      H51    1 C40
CONECT      H52    1 C41
CONECT      H53    1 C41
CONECT      H55    1 C43
CONECT      H56    1 C43
CONECT      H57    1 C43
CONECT      H58    1 C44
CONECT      H60    1 C45
CONECT      H61    1 C45
CONECT      H62    1 C46
CONECT      H63    1 C46
CONECT      H65    1 C48
CONECT      H66    1 C48
CONECT      H67    1 C48
CONECT      H68    1 C49
CONECT      H70    1 C50
CONECT      H71    1 C50
CONECT      H72    1 C55
CONECT      H73    1 C57
CONECT      H74    1 C59
CONECT      H75    1 C61
CONECT      H76    1 C62
CONECT      H77    1 C62
xxCONECT      H78    1 O53
CONECT      H79    1 O58
CONECT      H80    1 O60
CONECT      H81    1 O63
CONECT      C15    4 C16  C14  H3   H4
CONECT      C14    3 C15  C12  H9
CONECT      C12    3 C14  C11  C13
CONECT      C11    4 C12  C10  H14  H19
CONECT      C10    4 C11  C9   H24  H29
CONECT      C9     3 C10  C7   H34
CONECT      C7     3 C9   C6   C8
CONECT      C6     4 C7   C5   H39  H44
CONECT      C5     4 C6   C4   H49  H54
CONECT      C4     3 C5   C3   H59
CONECT      C3     3 C4   C2   C1
CONECT      C2     4 C3   H64  H69  H82
CONECT      C13    4 C12  H83  H84  H85
CONECT      C8     4 C7   H86  H87  H88
CONECT      C1     4 C3   H89  H90  H91
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H9     1 C14
CONECT      H14    1 C11
CONECT      H19    1 C11
CONECT      H24    1 C10
CONECT      H29    1 C10
CONECT      H34    1 C9
CONECT      H39    1 C6
CONECT      H44    1 C6
CONECT      H49    1 C5
CONECT      H54    1 C5
CONECT      H59    1 C4
CONECT      H64    1 C2
CONECT      H69    1 C2
CONECT      H82    1 C2
CONECT      H83    1 C13
CONECT      H84    1 C13
CONECT      H85    1 C13
CONECT      H86    1 C8
CONECT      H87    1 C8
CONECT      H88    1 C8
CONECT      H89    1 C1
CONECT      H90    1 C1
CONECT      H91    1 C1
END   
HET    F8L            155
HETNAM     F8L [(2Z,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31,35,3
HETNAM   2 F8L 9-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-deca
HETNAM   3 F8L enyl] [(2S,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl
HETNAM   4 F8L )oxolan-2-yl] hydrogen phosphate
FORMUL      F8L    C55 H91 O8 P1

RESIDUE   F8M     44
CONECT      C01    4 N02  H1   H2   H3
CONECT      C03    4 N02  H4   H5   H6
CONECT      C04    4 C05  N02  H7   H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  C07  H11  H12
CONECT      C07    3 C06  C08  C25
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C08  C10  H14
CONECT      C10    3 C09  C24  O11
CONECT      C12    3 C21  N13  O11
CONECT      C14    3 C16  N13  N15
CONECT      C16    3 C14  C17  C20
CONECT      C17    3 C16  O18  O19
CONECT      C20    3 C16  C21  H15
CONECT      C21    3 C12  C20  C22
CONECT      C22    3 C21  C24  O23
CONECT      C24    3 C10  C22  C25
CONECT      C25    3 C07  C24  H16
CONECT      N02    3 C01  C03  C04
CONECT      N13    2 C12  C14
CONECT      N15    3 C14  H18  H19
CONECT      O11    2 C10  C12
CONECT      O18    1 C17
CONECT      O19    2 C17  H20
CONECT      O23    1 C22
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C20
CONECT      H16    1 C25
CONECT      H18    1 N15
CONECT      H19    1 N15
CONECT      H20    1 O19
END   
HET    F8M             44
HETSYN     F8M 7-[3-(dimethylamino)propyl] Analog of Amlexanox
HETNAM     F8M 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopy
HETNAM   2 F8M rano[2,3-b]pyridine-3-carboxylic acid
FORMUL      F8M    C18 H19 N3 O4

RESIDUE   F8N     63
CONECT      C1     4 C8   C2   C21  C20
CONECT      N4     3 C5   C18  C10
CONECT      C5     3 N4   N3   H1
CONECT      C6     3 C11  C24  C7
CONECT      C8     4 C1   C14  H2   H3
CONECT      C11    3 C6   C14  H4
CONECT      C13    3 C7   C17  H5
CONECT      C14    3 C8   C11  C28
CONECT      C23    3 C7   C26  H6
CONECT      C24    3 C6   C25  H7
CONECT      C25    3 C24  C28  H8
CONECT      O12    1 C2
CONECT      C2     3 C1   O12  N16
CONECT      N16    3 C2   C27  H9
CONECT      C27    4 N16  C19  H10  H11
CONECT      C19    4 C27  C18  H12  H13
CONECT      C18    4 N4   C19  H14  H15
CONECT      C10    3 N4   C9   H16
CONECT      C9     3 C10  N3   H17
CONECT      N3     2 C5   C9
CONECT      C21    4 C1   C30  H18  H19
CONECT      C30    4 C21  O15  H20  H21
CONECT      O15    2 C30  C29
CONECT      C29    4 O15  C20  H22  H23
CONECT      C20    4 C1   C29  H24  H25
CONECT      C28    3 C14  C25  H26
CONECT      C7     3 C6   C13  C23
CONECT      C26    3 C23  C31  H27
CONECT      C31    3 C26  C17  H28
CONECT      C17    3 C13  C31  O22
CONECT      O22    2 C17  C32
CONECT      C32    4 O22  H29  H30  H31
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C23
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 N16
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C28
CONECT      H27    1 C26
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C32
END   
HET    F8N             63
HETNAM     F8N ~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phe
HETNAM   2 F8N nyl]methyl]oxane-4-carboxamide
FORMUL      F8N    C26 H31 N3 O3

RESIDUE   F8P     43
CONECT      C02    3 C24  N01  N03
CONECT      C04    3 C22  N03  O05
CONECT      C06    3 C07  C19  O05
CONECT      C07    3 C06  C08  H1
CONECT      C08    3 C07  C09  H2
CONECT      C09    3 C08  C10  C18
CONECT      C10    4 C09  C11  C17  H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C16  F14  F15
CONECT      C16    4 C13  C17  H8   H9
CONECT      C17    4 C10  C16  H10  H11
CONECT      C18    3 C09  C19  H12
CONECT      C19    3 C06  C18  C20
CONECT      C20    3 C19  C22  O21
CONECT      C22    3 C04  C20  C23
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C02  C23  C25
CONECT      C25    3 C24  O26  O27
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      N01    3 C02  H14  H15
CONECT      N03    2 C02  C04
CONECT      O05    2 C04  C06
CONECT      O21    1 C20
CONECT      O26    1 C25
CONECT      O27    2 C25  H16
CONECT      H1     1 C07
CONECT      H2     1 C08
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C23
CONECT      H14    1 N01
CONECT      H15    1 N01
CONECT      H16    1 O27
END   
HET    F8P             43
HETSYN     F8P 7-(4,4-difluorocyclohexyl) Analog of Amlexanox
HETNAM     F8P 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyr
HETNAM   2 F8P ano[2,3-b]pyridine-3-carboxylic acid
FORMUL      F8P    C19 H16 F2 N2 O4

RESIDUE   F8Q     54
CONECT      F17    1 C12
CONECT      C12    3 F17  C7   C11
CONECT      C7     3 C12  C6   C8
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   O13  C3
CONECT      O13    2 C4   C14
CONECT      C14    4 O13  H2   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C6   C2   H7
CONECT      C11    3 C12  O15  C10
CONECT      O15    2 C11  C16
CONECT      C16    4 O15  H8   H9   H10
CONECT      C10    3 C11  C9   N18
CONECT      C9     3 C10  C8   H11
CONECT      C8     3 C7   C9   H12
CONECT      N18    3 C10  C19  H13
CONECT      C19    3 N18  C24  C20
CONECT      C24    3 C19  C23  H14
CONECT      C23    3 C24  C22  H15
CONECT      C22    3 C23  C21  C25
CONECT      C21    3 C22  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C25    4 C22  N26  H18  H19
CONECT      N26    4 C25  C28  C27  H20
CONECT      C28    4 N26  H21  H22  H23
CONECT      C27    4 N26  H24  H25  H26
CONECT      H1     1 C5
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 N18
CONECT      H14    1 C24
CONECT      H15    1 C23
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 N26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
END   
HET    F8Q             54
HETNAM     F8Q [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]am
HETNAM   2 F8Q ino]phenyl]methyl-dimethyl-azanium
FORMUL      F8Q    C23 H26 F1 N2 O2 1+

RESIDUE   F8R     73
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  N14  N32
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  N25
CONECT      C20    3 C15  C19  O21
CONECT      C22    4 O21  H1   H2   H3
CONECT      C24    4 C23  N25  H4   H5
CONECT      C26    3 C27  N25  O31
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C40  S03  H9
CONECT      C04    3 C05  C09  S03
CONECT      C05    3 C04  C06  H10
CONECT      C06    3 C05  C07  H11
CONECT      C07    3 C06  C08  H12
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C04  C08  N10
CONECT      C11    3 N12  C34  N10
CONECT      C16    3 C15  C17  H14
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H15
CONECT      C23    4 C24  C18  H16  H17
CONECT      C27    4 C26  N28  H18  H19
CONECT      C29    4 N28  H20  H21  H22
CONECT      C30    4 N28  H23  H24  H25
CONECT      C33    3 C34  C37  N32
CONECT      C34    3 C11  C33  N35
CONECT      C36    3 C37  N35  H26
CONECT      C37    3 C33  C36  H27
CONECT      C40    4 C02  H28  H29  H30
CONECT      N10    3 C09  C11  H31
CONECT      N14    3 C13  C15  H32
CONECT      N25    3 C17  C24  C26
CONECT      N28    3 C27  C29  C30
CONECT      N32    2 C13  C33
CONECT      N35    3 C34  C36  H34
CONECT      O21    2 C20  C22
CONECT      O31    1 C26
CONECT      O38    1 S03
CONECT      O39    1 S03
CONECT      S03    4 C02  C04  O38  O39
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C16
CONECT      H15    1 C19
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C40
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 N10
CONECT      H32    1 N14
CONECT      H34    1 N35
END   
HET    F8R             73
HETNAM     F8R 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsul
HETNAM   2 F8R fonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amin
HETNAM   3 F8R o]-2,3-dihydroindol-1-yl]ethanone
FORMUL      F8R    C28 H33 N7 O4 S1

RESIDUE   F8S     43
CONECT      C02    3 C24  N01  N03
CONECT      C04    3 C22  N03  O05
CONECT      C06    3 C07  C19  O05
CONECT      C07    3 C06  C08  H1
CONECT      C08    3 C07  C09  H2
CONECT      C09    3 C08  C10  C18
CONECT      C10    4 C09  C11  C17  H3
CONECT      C11    4 C10  C12  H4   H15
CONECT      C12    4 C11  S13  H5   H16
CONECT      C16    4 C17  S13  H6   H7
CONECT      C17    4 C10  C16  H8   H9
CONECT      C18    3 C09  C19  H10
CONECT      C19    3 C06  C18  C20
CONECT      C20    3 C19  C22  O21
CONECT      C22    3 C04  C20  C23
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C02  C23  C25
CONECT      C25    3 C24  O26  O27
CONECT      N01    3 C02  H12  H13
CONECT      N03    2 C02  C04
CONECT      O05    2 C04  C06
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      O21    1 C20
CONECT      O26    2 C25  H14
CONECT      O27    1 C25
CONECT      S13    4 C12  C16  O14  O15
CONECT      H1     1 C07
CONECT      H2     1 C08
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C23
CONECT      H12    1 N01
CONECT      H13    1 N01
CONECT      H14    1 O26
CONECT      H15    1 C11
CONECT      H16    1 C12
END   
HET    F8S             43
HETSYN     F8S 7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox
HETNAM     F8S 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1
HETNAM   2 F8S ]benzopyrano[2,3-b]pyridine-3-carboxylic acid
FORMUL      F8S    C18 H16 N2 O6 S1

RESIDUE   F8T     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  N15
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      O13    2 C4   C14
CONECT      C14    4 O13  H9   H10  H11
CONECT      N15    3 C10  C16  H12
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C16  C20  H16
CONECT      C22    4 C19  N23  H17  H18
CONECT      N23    4 C22  C24  C25  H19
CONECT      C24    4 N23  H20  H21  H22
CONECT      C25    4 N23  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N15
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 N23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
END   
HET    F8T             50
HETNAM     F8T [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dime
HETNAM   2 F8T thyl-azanium
FORMUL      F8T    C22 H25 N2 O1 1+

RESIDUE   F8U     24
CONECT      C01    4 C02  S11  H1   H2
CONECT      C02    4 C01  C03  O10  H3
CONECT      C03    4 C02  C04  O09  H4
CONECT      C04    4 C03  S05  H5   H6
CONECT      O06    1 S05
CONECT      O07    2 S05  H9
CONECT      O08    1 S05
CONECT      O09    2 C03  H7
CONECT      O10    2 C02  H8
CONECT      O12    2 S11  H10
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      S05    4 C04  O06  O07  O08
CONECT      S11    4 C01  O12  O13  O14
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 O09
CONECT      H8     1 O10
CONECT      H9     1 O07
CONECT      H10    1 O12
END   
HET    F8U             24
HETNAM     F8U (2R,3R)-2,3-bis(oxidanyl)butane-1,4-disulfonic acid
FORMUL      F8U    C4 H10 O8 S2

RESIDUE   F8V     82
CONECT      O1     1 C20
CONECT      C20    3 O1   N4   C19
CONECT      N4     3 C20  C24  C21
CONECT      C24    4 N4   C23  H28  H27
CONECT      C23    4 C24  N5   H26  H25
CONECT      N5     3 C23  C25  C22
CONECT      C25    3 N5   C30  C26
CONECT      C30    3 C25  C29  H32
CONECT      C29    3 C30  C28  H31
CONECT      C28    3 C29  C31  C27
CONECT      C31    3 C28  N7   N6
CONECT      N7     2 C31  C34
CONECT      C34    3 N7   C33  H35
CONECT      C33    3 C34  C32  H34
CONECT      C32    3 C33  N6   H33
CONECT      N6     2 C31  C32
CONECT      C27    3 C28  C26  H30
CONECT      C26    3 C25  C27  H29
CONECT      C22    4 N5   C21  H24  H23
CONECT      C21    4 N4   C22  H22  H21
CONECT      C19    4 C20  N    H19  H20
CONECT      N      3 C19  C1   C
CONECT      C1     4 N    C2   H4   H5
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     4 C2   C    S    C4
CONECT      C      4 N    C3   H2   H3
CONECT      S      2 C3   C18
CONECT      C18    4 S    H18  H17  H16
CONECT      C4     3 C3   O    N1
CONECT      O      1 C4
CONECT      N1     3 C4   C5   H8
CONECT      C5     3 N1   C10  C6
CONECT      C10    3 C5   C9   H11
CONECT      C9     3 C10  C11  C8
CONECT      C11    3 C9   N2   C12
CONECT      N2     2 C11  N3
CONECT      N3     3 N2   C8   H1
CONECT      C8     3 C9   N3   C7
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C5   C7   H9
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H15
CONECT      C16    3 C17  C15  H14
CONECT      C15    3 C16  F    C14
CONECT      F      1 C15
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C12  C14  H12
CONECT      H28    1 C24
CONECT      H27    1 C24
CONECT      H26    1 C23
CONECT      H25    1 C23
CONECT      H32    1 C30
CONECT      H31    1 C29
CONECT      H35    1 C34
CONECT      H34    1 C33
CONECT      H33    1 C32
CONECT      H30    1 C27
CONECT      H29    1 C26
CONECT      H24    1 C22
CONECT      H23    1 C22
CONECT      H22    1 C21
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H18    1 C18
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H8     1 N1
CONECT      H11    1 C10
CONECT      H1     1 N3
CONECT      H10    1 C7
CONECT      H9     1 C6
CONECT      H15    1 C17
CONECT      H14    1 C16
CONECT      H13    1 C14
CONECT      H12    1 C13
END   
HET    F8V             82
HETNAM     F8V (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsu
HETNAM   2 F8V lfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperaz
HETNAM   3 F8V in-1-yl}ethyl)pyrrolidine-3-carboxamide
FORMUL      F8V    C35 H35 F1 N8 O2 S1

RESIDUE   F8W    101
CONECT      CAD    3 CAE  CAC  H1
CONECT      CAE    3 CAD  OAH  CAF
CONECT      OAH    2 CAE  H2
CONECT      CAF    3 CAE  OAG  CAA
CONECT      OAG    2 CAF  H3
CONECT      CAA    3 CAF  CAB  H4
CONECT      CAB    3 CAA  CAC  H5
CONECT      CAC    3 CAD  CAB  CAI
CONECT      CAI    3 CAC  OAK  NAJ
CONECT      OAK    1 CAI
CONECT      NAJ    3 CAI  CAL  H6
CONECT      CAL    4 NAJ  CAM  H7   H8
CONECT      CAM    4 CAL  CAN  H9   H10
CONECT      CAN    4 CAM  NAO  H11  H12
CONECT      NAO    3 CAN  CAP  H13
CONECT      CAP    4 NAO  CAQ  H15  H16
CONECT      CAQ    4 CAP  CAR  H17  H18
CONECT      CAR    4 CAQ  CAS  H19  H20
CONECT      CAS    4 CAR  NAT  H21  H22
CONECT      NAT    3 CAS  CAU  H23
CONECT      CAU    3 NAT  OAX  CAV
CONECT      OAX    1 CAU
CONECT      CAV    4 CAU  CAW  H24  H25
CONECT      CAW    4 CAV  CBW  OAY  CAZ
CONECT      CBW    3 CAW  OBY  OBX
CONECT      OBY    2 CBW  H26
CONECT      OBX    1 CBW
CONECT      OAY    2 CAW  H27
CONECT      CAZ    4 CAW  CBA  H28  H29
CONECT      CBA    3 CAZ  OBD  NBB
CONECT      OBD    1 CBA
CONECT      NBB    3 CBA  CBC  H30
CONECT      CBC    4 NBB  CBE  H31  H32
CONECT      CBE    4 CBC  CBF  H33  H34
CONECT      CBF    4 CBE  CBG  H35  H36
CONECT      CBG    4 CBF  NBH  H37  H38
CONECT      NBH    3 CBG  CBI  H39
CONECT      CBI    4 NBH  CBJ  H41  H42
CONECT      CBJ    4 CBI  CBK  H43  H44
CONECT      CBK    4 CBJ  NBL  H45  H46
CONECT      NBL    3 CBK  CBM  H47
CONECT      CBM    3 NBL  OBO  CBN
CONECT      OBO    1 CBM
CONECT      CBN    3 CBM  CBT  CBP
CONECT      CBT    3 CBN  CBS  H48
CONECT      CBS    3 CBT  OBU  CBR
CONECT      OBU    2 CBS  H49
CONECT      CBR    3 CBS  OBV  CBQ
CONECT      OBV    2 CBR  H50
CONECT      CBQ    3 CBR  CBP  H51
CONECT      CBP    3 CBN  CBQ  H52
CONECT      H1     1 CAD
CONECT      H2     1 OAH
CONECT      H3     1 OAG
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 NAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 NAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 NAT
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 OBY
CONECT      H27    1 OAY
CONECT      H28    1 CAZ
CONECT      H29    1 CAZ
CONECT      H30    1 NBB
CONECT      H31    1 CBC
CONECT      H32    1 CBC
CONECT      H33    1 CBE
CONECT      H34    1 CBE
CONECT      H35    1 CBF
CONECT      H36    1 CBF
CONECT      H37    1 CBG
CONECT      H38    1 CBG
CONECT      H39    1 NBH
CONECT      H41    1 CBI
CONECT      H42    1 CBI
CONECT      H43    1 CBJ
CONECT      H44    1 CBJ
CONECT      H45    1 CBK
CONECT      H46    1 CBK
CONECT      H47    1 NBL
CONECT      H48    1 CBT
CONECT      H49    1 OBU
CONECT      H50    1 OBV
CONECT      H51    1 CBQ
CONECT      H52    1 CBP
END   
HET    F8W            101
HETNAM     F8W 4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propyla
HETNAM   2 F8W mino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]c
HETNAM   3 F8W arbonylamino]propylamino]butylamino]-2-oxidanylidene-et
HETNAM   4 F8W hyl]-2-oxidanyl-4-oxidanylidene-butanoic acid
FORMUL      F8W    C34 H50 N6 O11

RESIDUE   F8X     24
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C1     4 C2   O5   H1   O1
CONECT      C6     3 C5   O6A  O6B
CONECT      O5     2 C5   C1
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     HO6B    1 O6B
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
END   
HET    F8X             24
HETNAM     F8X 2-amino-2-deoxy-beta-D-altropyranuronic acid
FORMUL      F8X    C6 H11 N1 O6

RESIDUE   F8Y     44
CONECT      C4     3 C5   C3   F1
CONECT      C14    4 N4   C15  H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   C1
CONECT      C11    4 C12  C13  N4   H4
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 C9   N2   N4
CONECT      C9     3 C8   C10  N5
CONECT      C10    3 C9   N3   H5
CONECT      C12    3 C11  N5   O2
CONECT      C13    4 C11  H6   H7   H8
CONECT      N1     3 C6   C7   H9
CONECT      N2     2 C7   C8
CONECT      C3     3 C4   C2   O1
CONECT      N3     2 C7   C10
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C3   C1   F2
CONECT      F1     1 C4
CONECT      O1     2 C3   H11
CONECT      F2     1 C2
CONECT      N4     3 C14  C11  C8
CONECT      N5     3 C9   C12  C16
CONECT      O2     1 C12
CONECT      C15    4 C14  H12  H13  H14
CONECT      C16    4 N5   C17  H15  H16
CONECT      C17    2 C16  C18
CONECT      C18    2 C17  H17
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C1
CONECT      H11    1 O1
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
END   
HET    F8Y             44
HETNAM     F8Y (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-
HETNAM   2 F8Y methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
FORMUL      F8Y    C18 H17 F2 N5 O2

RESIDUE   F8Z     81
CONECT      CBQ    4 OBP  H1   H2   H3
CONECT      OBP    2 CBQ  CBM
CONECT      CBM    3 OBP  CBN  CBL
CONECT      CBN    3 CBM  CBO  H4
CONECT      CBO    3 CBN  CBJ  H5
CONECT      CBL    3 CBM  CBK  H6
CONECT      CBK    3 CBL  CBJ  H7
CONECT      CBJ    3 CBO  CBK  NBH
CONECT      NBH    3 CBJ  CBG  H8
CONECT      CBG    3 NBH  OBI  NAS
CONECT      OBI    1 CBG
CONECT      NAS    3 CBG  CAK  H9
CONECT      CAK    3 NAS  CAL  CAJ
CONECT      CAL    3 CAK  CAB  H10
CONECT      CAJ    3 CAK  CAI  H11
CONECT      CAI    3 CAJ  CAA  H12
CONECT      CAA    3 CAI  OAH  CAB
CONECT      OAH    2 CAA  CAG
CONECT      CAB    3 CAL  CAA  CAC
CONECT      CAC    3 CAB  OAT  NAD
CONECT      OAT    1 CAC
CONECT      NAD    3 CAC  CAU  CAE
CONECT      CAU    4 NAD  CAV  CAW  H13
CONECT      CAV    4 CAU  H14  H15  H16
CONECT      CAW    4 CAU  OAX  H17  H18
CONECT      OAX    2 CAW  H19
CONECT      CAE    4 NAD  CAF  H20  H21
CONECT      CAF    4 CAE  CAN  CAG  H22
CONECT      CAN    4 CAF  H23  H24  H25
CONECT      CAG    4 OAH  CAF  CAM  H26
CONECT      CAM    4 CAG  NAO  H27  H28
CONECT      NAO    3 CAM  CAP  CAQ
CONECT      CAP    4 NAO  H30  H31  H32
CONECT      CAQ    4 NAO  CAR  H33  H34
CONECT      CAR    3 CAQ  CAY  CBC
CONECT      CAY    3 CAR  CAZ  H35
CONECT      CAZ    3 CAY  OBD  CBA
CONECT      OBD    2 CAZ  CBE
CONECT      CBE    4 OBD  OBF  H36  H37
CONECT      OBF    2 CBE  CBA
CONECT      CBA    3 CAZ  OBF  CBB
CONECT      CBB    3 CBA  CBC  H38
CONECT      CBC    3 CAR  CBB  H39
CONECT      H1     1 CBQ
CONECT      H2     1 CBQ
CONECT      H3     1 CBQ
CONECT      H4     1 CBN
CONECT      H5     1 CBO
CONECT      H6     1 CBL
CONECT      H7     1 CBK
CONECT      H8     1 NBH
CONECT      H9     1 NAS
CONECT      H10    1 CAL
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAU
CONECT      H14    1 CAV
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 OAX
CONECT      H20    1 CAE
CONECT      H21    1 CAE
CONECT      H22    1 CAF
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAN
CONECT      H26    1 CAG
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H30    1 CAP
CONECT      H31    1 CAP
CONECT      H32    1 CAP
CONECT      H33    1 CAQ
CONECT      H34    1 CAQ
CONECT      H35    1 CAY
CONECT      H36    1 CBE
CONECT      H37    1 CBE
CONECT      H38    1 CBB
CONECT      H39    1 CBC
END   
HET    F8Z             81
HETNAM     F8Z 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)
HETNAM   2 F8Z amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxi
HETNAM   3 F8Z danylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-
HETNAM   4 F8Z yl]-3-(4-methoxyphenyl)urea
FORMUL      F8Z    C32 H38 N4 O7

RESIDUE   F90     21
CONECT      C1     3 C2   C7   C12
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   N6
CONECT      N5     2 C4   HN5
CONECT      N6     3 C4   HN6 HN6A
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8  CL10  C11
CONECT     CL10    1 C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C1   C11  H12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    F90             21
HETNAM     F90 4-chlorobenzyl carbamimidothioate
FORMUL      F90    C8 H9 Cl1 N2 S1

RESIDUE   F91     32
CONECT      C1     3 O2   C6   C13
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     3 C1   O5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C13
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C14  C18
CONECT      C13    3 C1   C9   H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    F91             32
HETNAM     F91 N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-am
HETNAM   2 F91 ine
FORMUL      F91    C14 H14 N2 O2

RESIDUE   F92     46
CONECT      C4     3 C5   N3   CAW
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAM    4 CAK  CAY  H3   H4
CONECT      CAK    4 CAM  CAX  H5   H6
CONECT      CAX    4 CAK  OAB  CAL  H7
CONECT      OAB    2 CAX  H8
CONECT      CAL    4 CAX  CAN  H9   H10
CONECT      CAN    4 CAL  CAY  H11  H12
CONECT      CAY    4 CAM  CAN  NAZ  H13
CONECT      NAZ    3 CAY  CAJ  CAW
CONECT      CAJ    3 NAZ  NAP  H14
CONECT      NAP    2 CAJ  CAV
CONECT      CAV    3 NAP  CAT  CAW
CONECT      CAT    3 CAV  CAH  CAI
CONECT      CAH    3 CAT  CAF  H15
CONECT      CAF    3 CAH  CAR  H16
CONECT      CAR    3 CAF  FAC  CAG
CONECT      FAC    1 CAR
CONECT      CAG    3 CAR  CAI  H17
CONECT      CAI    3 CAT  CAG  H18
CONECT      CAW    3 C4   NAZ  CAV
CONECT      C2     3 N1   N3   NAA
CONECT      NAA    3 C2   H19  H20
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAX
CONECT      H8     1 OAB
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAY
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAF
CONECT      H17    1 CAG
CONECT      H18    1 CAI
CONECT      H19    1 NAA
CONECT      H20    1 NAA
END   
HET    F92             46
HETNAM     F92 4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazo
HETNAM   2 F92 l-1-yl]cyclohexan-1-ol
FORMUL      F92    C19 H20 F1 N5 O1

RESIDUE   F93     25
CONECT      CZ     3 CE1  CE2  OH
CONECT      CE1    3 CZ   CD1  CL1
CONECT      CD1    3 CE1  CG   H1
CONECT      CG     3 CD1  CD2  CB
CONECT      CD2    3 CG   CE2  H2
CONECT      CE2    3 CZ   CD2  H3
CONECT      CB     4 CG   CA   OC   H4
CONECT      CA     4 CB   C    N    H5
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H6   H7
CONECT      OC     2 CB   H9
CONECT      OH     2 CZ   H10
CONECT      O      1 C
CONECT      CL1    1 CE1
CONECT      OXT    2 C    H11
CONECT      H1     1 CD1
CONECT      H2     1 CD2
CONECT      H3     1 CE2
CONECT      H4     1 CB
CONECT      H5     1 CA
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 OC
CONECT      H10    1 OH
CONECT      H11    1 OXT
END   
HET    F93             25
HETNAM     F93 (2R,3S)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-ox
HETNAM   2 F93 idanyl-propanoic acid
FORMUL      F93    C9 H10 Cl1 N1 O4

RESIDUE   F94     29
CONECT      CAK    3 CAL  CAH  H1
CONECT      CAL    3 CAK  OAS  CAM
CONECT      OAS    2 CAL  H2
CONECT      CAM    3 CAL  CAI  H3
CONECT      CAI    3 CAM  CAJ  H4
CONECT      CAJ    3 CAI  CAH  H5
CONECT      CAH    3 CAK  CAJ  CAF
CONECT      CAF    3 CAH  OAA  CAE
CONECT      OAA    2 CAF  CAB
CONECT      CAB    3 OAA  CAN  CAC
CONECT      CAN    3 CAB  CAO  H6
CONECT      CAO    3 CAN  OAR  CAP
CONECT      OAR    2 CAO  H7
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAP  CAC  H9
CONECT      CAC    3 CAB  CAQ  CAD
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    1 CAD
CONECT      CAE    3 CAF  CAD  H10
CONECT      H1     1 CAK
CONECT      H2     1 OAS
CONECT      H3     1 CAM
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAN
CONECT      H7     1 OAR
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
CONECT      H10    1 CAE
END   
HET    F94             29
HETSYN     F94 7,3-dihydroxyflavone
HETNAM     F94 7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one
FORMUL      F94    C15 H10 O4

RESIDUE   F95     25
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C1   C5   H2
CONECT      O1     2 C3   H3
CONECT      O2     2 C4   H4
CONECT      O3     2 C2   C7
CONECT      C7     3 O3   C8   O4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C1   C8   C10
CONECT      O4     1 C7
CONECT      C10    4 C9   C11  H6   H7
CONECT      C11    3 C10  O5   O6
CONECT      O5     2 C11  H8
CONECT      O6     1 C11
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 O1
CONECT      H4     1 O2
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 O5
END   
HET    F95             25
HETNAM     F95 (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid
FORMUL      F95    C11 H8 O6

RESIDUE   F97     57
CONECT      C5     3 C6   C10  N4
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   N8   N13
CONECT      C10    3 C5   C9   C11
CONECT      N12    2 N4   C11
CONECT      C15    3 C14  C16  H2
CONECT      C21    4 C22  N20  H3   H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C24    4 N20  C23  H7   H8
CONECT      C28    4 C27  C29  H9   H10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   N4   H14
CONECT      C3     4 C2   H15  H16  H17
CONECT      N4     3 C5   N12  C2
CONECT      N8     2 C7   C9
CONECT      C9     3 C10  N8   H18
CONECT      C11    3 C10  N12  H19
CONECT      N13    3 C7   C14  H20
CONECT      C14    3 C15  N13  N19
CONECT      C16    3 C15  N17  C27
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  N20
CONECT      N19    2 C14  C18
CONECT      N20    3 C21  C24  C18
CONECT      C23    4 C22  C24  F25  F26
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      C27    4 C28  C16  C31  H21
CONECT      C29    4 C28  N30  H22  H23
CONECT      N30    3 C29  C31  H24
CONECT      C31    4 C27  N30  H26  H27
CONECT      H1     1 C6
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C9
CONECT      H19    1 C11
CONECT      H20    1 N13
CONECT      H21    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 N30
CONECT      H26    1 C31
CONECT      H27    1 C31
END   
HET    F97             57
HETNAM     F97 N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3
HETNAM   2 F97 -yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]p
HETNAM   3 F97 yridin-6-amine
FORMUL      F97    C21 H26 F2 N8

RESIDUE   F98     24
CONECT      C1     3 N1   O1   C11
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H2   H2A
CONECT      O2     2 N1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   PA1  H4   H4A
CONECT      C11    4 C1   H11 H11A H11B
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1 HOP1
CONECT      OP2    1 PA1
CONECT      OP3    2 PA1 HOP3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    F98             24
HETNAM     F98 3-[ethanoyl(hydroxy)amino]propylphosphonic acid
FORMUL      F98    C5 H12 N1 O5 P1

RESIDUE   F9A     40
CONECT      O      1 C8
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     3 C8   C9   HN1
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      N2     3 C15  C16  C17
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 O    N1   C3
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 N2   C11  H15 H15A
CONECT      C16    4 N2   H16 H16A H16B
CONECT      C17    4 N2   H17 H17A H17B
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    F9A             40
HETNAM     F9A N-{3-[(dimethylamino)methyl]phenyl}-2-(trifluoromethyl)
HETNAM   2 F9A benzamide
FORMUL      F9A    C17 H17 F3 N2 O1

RESIDUE   F9B     42
CONECT      N1     3 C13  C14  H1
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C4   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C5   O1   C9
CONECT      C13    4 N1   C12  H6   H7
CONECT      C15    4 C14  O3   H8   H9
CONECT      O2     2 C12  H10
CONECT      C12    4 C13  O2   C11  H11
CONECT      C14    4 N1   C15  C16  H12
CONECT      O3     2 C15  H13
CONECT      C16    4 C14  O4   H14  H15
CONECT      O4     2 C16  H16
CONECT      C11    4 C12  O1   H17  H18
CONECT      O1     2 C10  C11
CONECT      C9     3 C8   C10  H19
CONECT      C3     3 C4   C2   H20
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 C6   C2   H22
CONECT      H1     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 O2
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 O3
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 O4
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C9
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C1
END   
HET    F9B             42
HETNAM     F9B 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amin
HETNAM   2 F9B o]propane-1,3-diol
FORMUL      F9B    C16 H21 N1 O4

RESIDUE   F9D     15
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     2 CB   CD
CONECT      CD     2 CG   HG
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CD
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    F9D             15
HETNAM     F9D (2R)-2-aminopent-4-ynoic acid
FORMUL      F9D    C5 H7 N1 O2

RESIDUE   F9E     47
CONECT      C10    4 C09  O11  H1   H2
CONECT      C13    4 N14  O12  H3   H4
CONECT      C15    3 N14  N16  H5
CONECT      C17    3 C22  C18  N16
CONECT      C20    3 N19  N21  N24
CONECT      C22    3 C17  N21  O23
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  H9
CONECT      C03    4 C02  H10  H11  H12
CONECT      C04    4 C02  C05  N25  H13
CONECT      C05    3 C04  O06  O07
CONECT      C08    4 C09  O07  H14  H15
CONECT      C09    4 C10  C08  O12  H16
CONECT      C18    3 C17  N14  N19
CONECT      N14    3 C13  C15  C18
CONECT      N16    2 C15  C17
CONECT      N19    3 C20  C18  H17
CONECT      N21    2 C20  C22
CONECT      N24    3 C20  H18  H19
CONECT      N25    3 C04  H20  H21
CONECT      O06    1 C05
CONECT      O07    2 C05  C08
CONECT      O11    2 C10  H23
CONECT      O12    2 C13  C09
CONECT      O23    1 C22
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 N19
CONECT      H18    1 N24
CONECT      H19    1 N24
CONECT      H20    1 N25
CONECT      H21    1 N25
CONECT      H23    1 O11
END   
HET    F9E             47
HETNAM     F9E [(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)
HETNAM   2 F9E methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-b
HETNAM   3 F9E utanoate
FORMUL      F9E    C14 H22 N6 O5

RESIDUE   F9F     33
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   F9F  F10  F11
CONECT      F9F    1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      S12    4 C4   N13  O21  O22
CONECT      N13    3 S12  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H20
CONECT      O21    1 S12
CONECT      O22    1 S12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
xxCONECT      H18    1 O18
xxCONECT      H20    1 O20
END   
HET    F9F             33
HETSYN     F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLP
HETSYN   2 F9F HOSPHATE, F9
HETNAM     F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DI
HETNAM   2 F9F HYDROGEN PHOSPHATE
FORMUL      F9F    C9 H11 F3 N1 O7 P1 S1

RESIDUE   F9G     17
CONECT      C01    3 C02  C07  O10
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C05 BR04
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C01  C06  O08
CONECT      C09    4 O08  H4   H5   H6
CONECT      O08    2 C07  C09
CONECT      O10    2 C01  H7
CONECT     BR04    1 C03
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 O10
END   
HET    F9G             17
HETNAM     F9G 5-bromo-2-methoxyphenol
FORMUL      F9G    C7 H7 Br1 O2

RESIDUE   F9H     57
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N13
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  C12
CONECT      C08    4 C07  F09  F10  F11
CONECT      F09    1 C08
CONECT      F10    1 C08
CONECT      F11    1 C08
CONECT      C12    3 C03  C07  H4
CONECT      N13    3 C02  C14  C37
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C14  C18  H8
CONECT      C20    4 C15  C21  N29  C37
CONECT      C21    3 C20  N22  O28
CONECT      N22    3 C21  C23  H9
CONECT      C23    3 N22  N24  N27
CONECT      N24    3 C23  N25  H10
CONECT      N25    2 N24  N26
CONECT      N26    2 N25  N27
CONECT      N27    2 C23  N26
CONECT      O28    1 C21
CONECT      N29    3 C20  C30  C35
CONECT      C30    4 N29  C31  H11  H12
CONECT      C31    4 C30  C32  C33  O34
CONECT      C32    4 C31  H13  H14  H15
CONECT      C33    4 C31  H16  H17  H18
CONECT      O34    2 C31  C35
CONECT      C35    3 N29  O34  O36
CONECT      O36    1 C35
CONECT      C37    4 N13  C20  H19  H20
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N22
CONECT      H10    1 N24
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C37
CONECT      H20    1 C37
END   
HET    F9H             57
HETNAM     F9H (3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-t
HETNAM   2 F9H etrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydr
HETNAM   3 F9H o-1H-indole-3-carboxamide
FORMUL      F9H    C23 H20 F3 N7 O4

RESIDUE   F9I    112
CONECT      O1     2 C3   H1
CONECT      C5     4 C4   C10  O2   H2
CONECT      C6     3 C7   N4   O3
CONECT      C7     4 C6   H3   H4   H5
CONECT      C8     4 C10  C9   O4   H6
CONECT      C4     4 C5   C3   N4   H7
CONECT      C3     4 O1   C4   O4   H8
CONECT      C10    4 C5   C8   O6   H9
CONECT      C11    4 C12  O6   O8   H10
CONECT      C12    4 C11  C16  O7   H11
CONECT      C13    4 C14  C15  O8   H12
CONECT      C14    4 C13  O9   H13  H14
CONECT      C15    4 C13  C16  O13  H15
CONECT      C16    4 C12  C15  O14  H16
CONECT      C17    4 C18  C19  O14  O17
CONECT      C18    3 C17  O15  O16
CONECT      C19    4 C17  C20  H17  H18
CONECT      C20    4 C19  C21  O18  H19
CONECT      C21    4 C20  C24  N5   H20
CONECT      C22    3 C23  N5   O19
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    4 C21  C25  O17  H24
CONECT      C25    4 C24  C26  O20  H25
CONECT      C26    4 C25  C27  O21  H26
CONECT      C27    4 C26  N6   H27  H28
CONECT      C28    3 C29  C33  S2
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C28  C32  H31
CONECT      C34    3 C30  C35  H32
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C35  C37  H34
CONECT      C37    3 C31  C36  H35
CONECT      C9     4 C8   O5   H36  H37
CONECT      N4     3 C6   C4   H38
CONECT      N5     3 C21  C22  H39
CONECT      N6     3 C27  S2   H40
CONECT      O10    1 S1
CONECT      O11    2 S1   H49
CONECT      O12    1 S1
CONECT      O13    2 C15  H41
CONECT      O14    2 C16  C17
CONECT      O15    1 C18
CONECT      O16    2 C18  H42
CONECT      O17    2 C17  C24
CONECT      O18    2 C20  H43
CONECT      O19    1 C22
CONECT      O2     2 C5   H44
CONECT      O20    2 C25  H45
CONECT      O21    2 C26  H46
CONECT      O22    1 S2
CONECT      O23    1 S2
CONECT      O3     1 C6
CONECT      O4     2 C8   C3
CONECT      O5     2 C9   H47
CONECT      O6     2 C10  C11
CONECT      O7     2 C12  H48
CONECT      O8     2 C11  C13
CONECT      O9     2 C14  S1
CONECT      S1     4 O10  O11  O12  O9
CONECT      S2     4 C28  N6   O22  O23
CONECT      H1     1 O1
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H38    1 N4
CONECT      H39    1 N5
CONECT      H40    1 N6
CONECT      H41    1 O13
CONECT      H42    1 O16
CONECT      H43    1 O18
CONECT      H44    1 O2
CONECT      H45    1 O20
CONECT      H46    1 O21
CONECT      H47    1 O5
CONECT      H48    1 O7
CONECT      H49    1 O11
END   
HET    F9I            112
HETNAM     F9I (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4
HETNAM   2 F9I ~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-
HETNAM   3 F9I acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]
HETNAM   4 F9I oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6
HETNAM   5 F9I -[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bi
HETNAM   6 F9I s(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
FORMUL      F9I    C35 H49 N3 O23 S2

RESIDUE   F9J     50
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   N3
CONECT      N1     3 C4   N2   H1
CONECT      N2     2 C2   N1
CONECT      N3     3 C4   C5   HA
CONECT      C5     3 N3   N4   N5
CONECT      N4     2 C5   C6
CONECT      C6     3 N4   C7   N8
CONECT      C7     3 C6   C8   F2
CONECT      C8     3 C7   N5   O1
CONECT      N5     2 C5   C8
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C9   N6   N7
CONECT      N6     2 C11  C12
CONECT      C12    3 N6   C13  H12
CONECT      C13    3 C12  C14  F1
CONECT      C14    3 C13  N7   H14
CONECT      N7     2 C11  C14
CONECT      F1     1 C13
CONECT      F2     1 C7
CONECT      N8     3 C6   C15  C18
CONECT      C15    4 N8   C16 H151 H152
CONECT      C16    4 C15  O2  H161 H162
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   C18 H171 H172
CONECT      C18    4 N8   C17 H181 H182
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      HA     1 N3
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    F9J             50
HETNAM     F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5
HETNAM   2 F9J -METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE
FORMUL      F9J    C18 H20 F2 N8 O2

RESIDUE   F9K    112
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C4   N9  H81C H82C
CONECT      N9     3 C8   C10  C11
CONECT      C10    4 C3   N9  H101 H102
CONECT      C11    3 N9   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  C15  C18  H14
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17  C45
CONECT      C17    4 N16  C18  C19  H17
CONECT      C18    4 C14  C17 H181 H182
CONECT      C19    3 C17  N20  O61
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22  C23  C26
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C21  C22 H231 H232
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24 H251 H252
CONECT      C26    3 C21  N27  O60
CONECT      N27    3 C26  S28  H27
CONECT      S28    4 N27  C29  O58  O59
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  N36
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  F35
CONECT      C34    3 C29  C33  H34
CONECT      F35    1 C33
CONECT      N36    3 C30  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45  N47  H44
CONECT      C45    3 N16  C44  O46
CONECT      O46    1 C45
CONECT      N47    3 C44  C48  H47
CONECT      C48    3 N47  O49  C50
CONECT      O49    1 C48
CONECT      C50    4 C48  C51  C55  H50
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  N54 H531 H532
CONECT      N54    3 C53  C55  C57
CONECT      C55    3 C50  N54  O56
CONECT      O56    1 C55
CONECT      C57    4 N54 H571 H572 H573
CONECT      O58    1 S28
CONECT      O59    1 S28
CONECT      O60    1 C26
CONECT      O61    1 C19
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 N27
CONECT      H34    1 C34
CONECT      H31    1 C31
CONECT      H36    1 N36
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT      H47    1 N47
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
END   
HET    F9K            112
HETNAM     F9K (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERID
HETNAM   2 F9K INE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINY
HETNAM   3 F9K L-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADE
HETNAM   4 F9K CAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETR
HETNAM   5 F9K AAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 
HETNAM   6 F9K 4-FLUOROISOINDOLINE
FORMUL      F9K    C42 H51 F2 N7 O9 S1

RESIDUE   F9N     67
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    4 C14  C16  H3   H4
CONECT      C17    4 C12  C16  H5   H6
CONECT      C20    3 N19  N21  H7
CONECT      C22    3 C18  N21  N23
CONECT      C24    3 C05  C25  H8
CONECT      C26    3 C03  C25  H9
CONECT      C28    4 N27  C29  H10  H11
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N27  O34
CONECT      C03    3 C26  S02  C04
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C24  C04  N06
CONECT      N06    3 C05  C07  H13
CONECT      C07    3 N06  N08  N23
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  O10  C18
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  H14  H15
CONECT      C12    4 C13  C17  C11  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C18    3 C22  C09  N19
CONECT      N19    3 C20  C18  H21
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  C07
CONECT      C25    3 C24  C26  H23
CONECT      N27    3 C28  S02  H24
CONECT      C29    4 C28  C30  H25  H26
CONECT      C30    4 C29  N31  H27  H28
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 N31  H30  H31  H32
CONECT      C33    4 N31  H33  H34  H35
CONECT      O34    1 S02
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C04
CONECT      H13    1 N06
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 N19
CONECT      H23    1 C25
CONECT      H24    1 N27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H30    1 C32
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C33
END   
HET    F9N             67
HETNAM     F9N 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-
HETNAM   2 F9N [3-(dimethylamino)propyl]benzenesulfonamide
FORMUL      F9N    C23 H33 N7 O3 S1

RESIDUE   F9P     23
CONECT      C10    4 C05  C09  H1   H2
CONECT      C02    3 C05  N03  O01
CONECT      C05    4 C10  C02  C06  H3
CONECT      C06    4 C05  C07  H4   H5
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C10  C08  H10  H11
CONECT      N03    3 C02  O04  H12
CONECT      O01    1 C02
CONECT      O04    2 N03  H13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 N03
CONECT      H13    1 O04
END   
HET    F9P             23
HETSYN     F9P cyclohexylhydroxamate
HETNAM     F9P N-hydroxycyclohexanecarboxamide
FORMUL      F9P    C7 H13 N1 O2

RESIDUE   F9Q     33
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  N08
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  CL7  N08
CONECT      CL7    1 C06
CONECT      N08    2 C02  C06
CONECT      C09    3 C04  C10  N15
CONECT      C10    3 C09  N11  C16
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N14
CONECT      N13    3 C12  H6   H7
CONECT      N14    2 C12  N15
CONECT      N15    2 C09  N14
CONECT      C16    3 C10  C17  C22
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  F20  C21
CONECT      F20    1 C19
CONECT      C21    3 C19  C22  H10
CONECT      C22    3 C16  C21  H11
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C05
CONECT      H6     1 N13
CONECT      H7     1 N13
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C21
CONECT      H11    1 C22
END   
HET    F9Q             33
HETNAM     F9Q 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl
HETNAM   2 F9Q )-1,2,4-triazin-3-amine
FORMUL      F9Q    C15 H11 Cl1 F1 N5

RESIDUE   F9R    118
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H1
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20  H3   H4
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H6
CONECT      C16    4 C17  C15  H7   H8
CONECT      C13    4 C17  C12  C18  C14
CONECT      C12    4 C13  C11  H9   H10
CONECT      C11    4 C12  C9   H11  H12
CONECT      C18    4 C13  H13  H14  H15
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14  H16  H17
CONECT      O14    2 C14  H18
CONECT      C8     4 C14  C7   C9   H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C9     4 C11  C8   C10  H22
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H23  H24
CONECT      C19    4 C10  H25  H26  H27
CONECT      C5     4 C10  C6   C4   H28
CONECT      C6     4 C7   C5   H29  H30
CONECT      C4     4 C5   C3   H31  H32
CONECT      C3     4 C4   C2   O3   H33
CONECT      C2     4 C1   C3   H34  H35
CONECT      C1X    4 C2X  O3   O5X  H36
CONECT      C1Y    4 C2Y  O4X  O5Y  H37
CONECT      C1Z    4 C2Z  O4Y  O5Z  H38
CONECT      C2X    4 C1X  C3X  H39  H40
CONECT      C2Y    4 C1Y  C3Y  H41  H42
CONECT      C2Z    4 C1Z  C3Z  H43  H44
CONECT      C3X    4 C2X  C4X  O3X  H45
CONECT      C3Y    4 C2Y  C4Y  O3Y  H46
CONECT      C3Z    4 C2Z  C4Z  O3Z  H47
CONECT      C4X    4 C3X  C5X  O4X  H48
CONECT      C4Y    4 C3Y  C5Y  O4Y  H49
CONECT      C4Z    4 C3Z  C5Z  O4Z  H50
CONECT      C5X    4 C4X  C6X  O5X  H51
CONECT      C5Y    4 C4Y  C6Y  O5Y  H52
CONECT      C5Z    4 C4Z  C6Z  O5Z  H53
CONECT      C6X    4 C5X  H54  H55  H56
CONECT      C6Y    4 C5Y  H57  H58  H59
CONECT      C6Z    4 C5Z  H60  H61  H62
CONECT      O3     2 C3   C1X
CONECT      O3X    2 C3X  H63
CONECT      O3Y    2 C3Y  H64
CONECT      O3Z    2 C3Z  H65
CONECT      O4X    2 C1Y  C4X
CONECT      O4Y    2 C1Z  C4Y
CONECT      O4Z    2 C4Z  H66
CONECT      O5X    2 C1X  C5X
CONECT      O5Y    2 C1Y  C5Y
CONECT      O5Z    2 C1Z  C5Z
CONECT      H1     1 C22
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 O14
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C9
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 C4
CONECT      H32    1 C4
CONECT      H33    1 C3
CONECT      H34    1 C2
CONECT      H35    1 C2
CONECT      H36    1 C1X
CONECT      H37    1 C1Y
CONECT      H38    1 C1Z
CONECT      H39    1 C2X
CONECT      H40    1 C2X
CONECT      H41    1 C2Y
CONECT      H42    1 C2Y
CONECT      H43    1 C2Z
CONECT      H44    1 C2Z
CONECT      H45    1 C3X
CONECT      H46    1 C3Y
CONECT      H47    1 C3Z
CONECT      H48    1 C4X
CONECT      H49    1 C4Y
CONECT      H50    1 C4Z
CONECT      H51    1 C5X
CONECT      H52    1 C5Y
CONECT      H53    1 C5Z
CONECT      H54    1 C6X
CONECT      H55    1 C6X
CONECT      H56    1 C6X
CONECT      H57    1 C6Y
CONECT      H58    1 C6Y
CONECT      H59    1 C6Y
CONECT      H60    1 C6Z
CONECT      H61    1 C6Z
CONECT      H62    1 C6Z
CONECT      H63    1 O3X
CONECT      H64    1 O3Y
CONECT      H65    1 O3Z
CONECT      H66    1 O4Z
END   
HET    F9R            118
HETSYN     F9R 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,
HETSYN   2 F9R 4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,
HETSYN   3 F9R 5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidan
HETSYN   4 F9R yl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxidanyl-1
HETSYN   5 F9R ,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopent
HETSYN   6 F9R a[a]phenanthren-17-yl]-2H-furan-5-one
HETNAM     F9R Digitoxin
FORMUL      F9R    C41 H64 O13

RESIDUE   F9S     65
CONECT      CAG    3 CAE  CAZ  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAF  CAZ  H5
CONECT      CAZ    3 CAG  CAH  CAV
CONECT      CAV    4 CAZ  CAQ  H6   H7
CONECT      CAQ    4 CAV  CAP  H8   H9
CONECT      CAP    4 CAQ  CAU  H10  H11
CONECT      CAU    4 CAP  OAY  H12  H13
CONECT      OAY    2 CAU  CAT
CONECT      CAT    4 OAY  CAO  H14  H15
CONECT      CAO    4 CAT  CAM  H16  H17
CONECT      CAM    4 CAO  CAL  H18  H19
CONECT      CAL    4 CAM  CAN  H20  H21
CONECT      CAN    4 CAL  CAS  H22  H23
CONECT      CAS    4 CAN  NAX  H24  H25
CONECT      NAX    3 CAS  CAW  H26
CONECT      CAW    4 NAX  CBD  H28  H29
CONECT      CBD    3 CAW  OAC  CBB
CONECT      OAC    1 CBD
CONECT      CBB    3 CBD  CAK  CAJ
CONECT      CAK    3 CBB  CBC  H30
CONECT      CAJ    3 CBB  CAI  H31
CONECT      CAI    3 CAJ  CBA  H32
CONECT      CBA    3 CAI  OAB  CBC
CONECT      OAB    2 CBA  H33
CONECT      CBC    3 CAK  CBA  CAR
CONECT      CAR    4 CBC  OAA  H34  H35
CONECT      OAA    2 CAR  H36
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAS
CONECT      H25    1 CAS
CONECT      H26    1 NAX
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAK
CONECT      H31    1 CAJ
CONECT      H32    1 CAI
CONECT      H33    1 OAB
CONECT      H34    1 CAR
CONECT      H35    1 CAR
CONECT      H36    1 OAA
END   
HET    F9S             65
HETNAM     F9S 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbu
HETNAM   2 F9S toxy)hexyl]amino}ethan-1-one
FORMUL      F9S    C25 H35 N1 O4

RESIDUE   F9T     53
CONECT      CAA    4 CAN  H1   H2   H3
CONECT      CAN    4 CAA  CAO  H4   H5
CONECT      CAO    4 CAN  CAP  H6   H7
CONECT      CAP    4 CAO  CAQ  H8   H9
CONECT      CAQ    4 CAP  CAR  H10  H11
CONECT      CAR    4 CAQ  CAV  H12  H13
CONECT      CAV    3 CAR  CAM  CAF
CONECT      CAM    3 CAV  CAW  H14
CONECT      CAW    3 CAM  OAC  CBA
CONECT      OAC    2 CAW  H15
CONECT      CAF    3 CAV  CAK  H16
CONECT      CAK    3 CAF  CBA  H17
CONECT      CBA    3 CAW  CAK  OAU
CONECT      OAU    2 CBA  CAY
CONECT      CAY    3 OAU  CAJ  CAI
CONECT      CAJ    3 CAY  CAH  H18
CONECT      CAH    3 CAJ  CAX  H19
CONECT      CAI    3 CAY  CAG  H20
CONECT      CAG    3 CAI  CAX  H21
CONECT      CAX    3 CAH  CAG  OAT
CONECT      OAT    2 CAX  CAZ
CONECT      CAZ    3 OAT  CAE  NAS
CONECT      CAE    3 CAZ  CAD  H22
CONECT      CAD    3 CAE  CAL  H24
CONECT      CAL    3 CAD  CBB  H25
CONECT      CBB    3 CAL  OAB  NAS
CONECT      OAB    2 CBB  H23
CONECT      NAS    2 CAZ  CBB
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAM
CONECT      H15    1 OAC
CONECT      H16    1 CAF
CONECT      H17    1 CAK
CONECT      H18    1 CAJ
CONECT      H19    1 CAH
CONECT      H20    1 CAI
CONECT      H21    1 CAG
CONECT      H22    1 CAE
CONECT      H24    1 CAD
CONECT      H25    1 CAL
CONECT      H23    1 OAB
END   
HET    F9T             53
HETNAM     F9T 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol
FORMUL      F9T    C23 H25 N1 O4

RESIDUE   F9U     58
CONECT      C2     4 C1   C3   H1   H2
CONECT      C5     4 C10  C4   C6   H3
CONECT      C8     4 C14  C7   C9   H4
CONECT      C10    4 C5   C1   C19  C9
CONECT      C16    4 C15  C17  H5   H6
CONECT      C1     4 C2   C10  H7   H8
CONECT      C11    4 C12  C9   H9   H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H13
CONECT      C15    4 C16  C14  H14  H15
CONECT      C17    3 C16  C13  O2
CONECT      C18    4 C13  H16  H17  H18
CONECT      C19    4 C10  H19  H20  H21
CONECT      C20    4 C21  O3   H22  H23
CONECT      C21    4 C20  N2   H24  H25
CONECT      C3     3 C2   C4   N1
CONECT      C4     4 C5   C3   H26  H27
CONECT      C6     3 C5   C7   O1
CONECT      C7     4 C8   C6   H28  H29
CONECT      C9     4 C8   C10  C11  H30
CONECT      N1     2 C3   O3
CONECT      N2     3 C21  H31  H32
CONECT      O1     1 C6
CONECT      O2     1 C17
CONECT      O3     2 C20  N1
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C9
CONECT      H31    1 N2
CONECT      H32    1 N2
END   
HET    F9U             58
HETNAM     F9U (3Z,5R,8R,9S,10R,13S,14R)-3-(2-azanylethoxyimino)-10,13
HETNAM   2 F9U -dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclo
HETNAM   3 F9U penta[a]phenanthrene-6,17-dione
FORMUL      F9U    C21 H32 N2 O3

RESIDUE   F9V     24
CONECT      CAJ    3 OAP  CAK  OAM
CONECT      OAP    1 CAJ
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM  CAU  HAL
CONECT      CAM    3 CAL  OAO  OAN
CONECT      OAO    2 CAM  HAO
CONECT      OAN    1 CAM
CONECT      CAU    3 CAL  CAT  CAV
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAV  HAQ
CONECT      CAV    3 CAU  CAQ  HAV
CONECT      OAM    2 CAJ  HOM
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HOM    1 OAM
CONECT      HAL    1 CAL
CONECT      HAO    1 OAO
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
END   
HET    F9V             24
HETNAM     F9V (2S)-2-phenylbutanedioic acid
FORMUL      F9V    C10 H10 O4

RESIDUE   F9W     34
CONECT      CAJ    3 CAK  CAI  H1
CONECT      CAK    3 CAJ  FAH  CAF
CONECT      FAH    1 CAK
CONECT      CAF    3 CAK  CAQ  H2
CONECT      CAQ    3 CAF  FAA  CAP
CONECT      FAA    1 CAQ
CONECT      CAP    3 CAQ  CAI  H3
CONECT      CAI    3 CAJ  CAP  OAG
CONECT      OAG    2 CAI  CAB
CONECT      CAB    4 OAG  CAL  CAC  H4
CONECT      CAL    3 CAB  CAM  H5
CONECT      CAC    4 CAB  OAR  CAD  H6
CONECT      OAR    2 CAC  H7
CONECT      CAD    4 CAC  OAT  CAE  H8
CONECT      OAT    2 CAD  H9
CONECT      CAE    4 CAD  OAS  CAM  H10
CONECT      OAS    2 CAE  H11
CONECT      CAM    3 CAL  CAE  CAN
CONECT      CAN    4 CAM  OAO  H12  H13
CONECT      OAO    2 CAN  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAP
CONECT      H4     1 CAB
CONECT      H5     1 CAL
CONECT      H6     1 CAC
CONECT      H7     1 OAR
CONECT      H8     1 CAD
CONECT      H9     1 OAT
CONECT      H10    1 CAE
CONECT      H11    1 OAS
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 OAO
END   
HET    F9W             34
HETNAM     F9W (1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]
HETNAM   2 F9W -4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
FORMUL      F9W    C13 H14 F2 O5

RESIDUE   F9X     45
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O3P    1 P
CONECT      N1     2 C2   C6
CONECT      CA     4 C    CB   N    H3
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      CB     4 CA   CG   OB   H4
CONECT      CG     4 CB   CD   H5   H6
CONECT      N      3 CA   C4A  H7
CONECT      OB     2 CB   H9
CONECT      CD     4 CG   H10  H11  H12
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H13  H14  H15
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4   H16  H17
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H18  H19
CONECT      C6     3 N1   C5   H20
CONECT      O3     2 C3   H21
CONECT      O4P    2 P    C5A
CONECT      OT     2 C    H22
xxCONECT      H1     1 O1P
xxCONECT      H2     1 O2P
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 N
CONECT      H9     1 OB
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CD
CONECT      H13    1 C2A
CONECT      H14    1 C2A
CONECT      H15    1 C2A
CONECT      H16    1 C4A
CONECT      H17    1 C4A
CONECT      H18    1 C5A
CONECT      H19    1 C5A
CONECT      H20    1 C6
CONECT      H21    1 O3
CONECT      H22    1 OT
END   
HET    F9X             45
HETNAM     F9X (2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)p
HETNAM   2 F9X yridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid
FORMUL      F9X    C13 H21 N2 O8 P1

RESIDUE   F9Y     17
CONECT      CAB    2 CAC  NAA
CONECT      CAC    3 CAB  CAD  CAH
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAG    3 CAF  CAH  NAI
CONECT      CAH    3 CAC  CAG  HAH
CONECT      CAJ    3 CAK  NAI  HAJ
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      NAA    1 CAB
CONECT      NAI    3 CAG  CAJ  HAI
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAI    1 NAI
END   
HET    F9Y             17
HETNAM     F9Y 1H-indole-6-carbonitrile
FORMUL      F9Y    C9 H6 N2

RESIDUE   F9Z     48
CONECT      C4     4 C5   C3   C20  H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   C19
CONECT      C6     3 C5   C7   O1
CONECT      C11    3 C10  C12  H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C11  C9   O3
CONECT      C12    3 C11  C13  O4
CONECT      C13    3 C14  C12  C18
CONECT      N1     3 C1   C2   C21
CONECT      C3     4 C4   C2   H6   H7
CONECT      C1     4 N1   H8   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      O1     2 C6   H13
CONECT      O2     2 C8   H14
CONECT      O3     1 C10
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  CL1
CONECT      CL1    1 C18
CONECT      O4     2 C12  C19
CONECT      C19    3 C5   C9   O4
CONECT      C20    4 C4   O5   C21  H18
CONECT      O5     2 C20  H19
CONECT      C21    4 N1   C20  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 O1
CONECT      H14    1 O2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 O5
CONECT      H20    1 C21
CONECT      H21    1 C21
END   
HET    F9Z             48
HETNAM     F9Z 2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl
HETNAM   2 F9Z -piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one
FORMUL      F9Z    C21 H20 Cl1 N1 O5

RESIDUE    FA     51
CONECT      C2     3 N1   NA2  N3
CONECT      C4     3 C4A  N3   O4
CONECT      C4A    3 C4   C8A  N5
CONECT      C6     3 C7   C9   N5
CONECT      C7     3 C6   N8   H7
CONECT      C8A    3 C4A  N1   N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      C14    3 C13  C15  N10
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  C
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C      3 C11  NP1  O
CONECT      CA1    4 CT1  CB1  NP1  HA1
CONECT      CT1    3 CA1  O21  O11
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  OE2
CONECT      N1     3 C2   C8A  HN1
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      O4     1 C4
CONECT      N5     2 C4A  C6
CONECT      N8     2 C7   C8A
CONECT      N10    3 C9   C14  H10
CONECT      NP1    3 C    CA1  HNP
CONECT      O      1 C
CONECT      O21    2 CT1  H21
CONECT      O11    1 CT1
CONECT      OE1    2 CD1 HOE1
CONECT      OE2    1 CD1
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN1    1 N1
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H10    1 N10
CONECT      HNP    1 NP1
CONECT      H21    1 O21
CONECT     HOE1    1 OE1
END   
HET    FA              51
HETNAM     FA  FOLIC ACID
FORMUL      FA     C19 H19 N7 O6

RESIDUE   FA0     17
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  OAC  CAD
CONECT      OAC    2 CAB  H1
CONECT      CAD    3 CAB  CAE  CAJ
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAE  CAG  H3
CONECT      CAG    3 CAF  FAH  CAI
CONECT      FAH    1 CAG
CONECT      CAI    3 CAG  CAJ  H4
CONECT      CAJ    3 CAD  CAI  NAK
CONECT      NAK    3 CAJ  H5   H6
CONECT      H1     1 OAC
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 NAK
CONECT      H6     1 NAK
END   
HET    FA0             17
HETNAM     FA0 2-amino-4-fluorobenzoic acid
FORMUL      FA0    C7 H6 F1 N1 O2

RESIDUE   FA1     22
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    H1
CONECT      O30    2 C1   H30
CONECT      O2     1 C
CONECT      C1     4 C2   C6   C    O30
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H30    1 O30
END   
HET    FA1             22
HETNAM     FA1 2,3 -ANHYDRO-QUINIC ACID
FORMUL      FA1    C7 H10 O5

RESIDUE   FA2     33
CONECT      P      4 OP1  OP2  O3'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O3'    2 P    C3'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H6A  H6B
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C4'    4 O4'  C3' H4'1 H4'2
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      O2'    2 C2' HO2'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT      H6A    1 N6
CONECT      H6B    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO2'    1 O2'
xxCONECT     HOP3    1 OP3
END   
HET    FA2             33
HETNAM     FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL
HETNAM   2 FA2  DIHYDROGEN PHOSPHATE
FORMUL      FA2    C9 H12 N5 O6 P1

RESIDUE   FA3     22
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      F1     1 C5
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     3 F1   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    H1
CONECT      O30    2 C1   H30
CONECT      O2     1 C
CONECT      C1     4 C2   C6   C    O30
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H30    1 O30
END   
HET    FA3             22
HETNAM     FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID
FORMUL      FA3    C7 H9 F1 O5

RESIDUE   FA4     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O19
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C20  C21  H18
CONECT      O19    1 C16
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    3 C18  N22  O33
CONECT      N22    3 C21  O32  H22
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25 H261 H262
CONECT      C27    4 C4   N28 H271 H272
CONECT      N28    3 C27  C29  H28
CONECT      C29    3 N28  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    2 C29  H31
CONECT      O32    2 N22  H32
CONECT      O33    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 N28
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H31    1 N31
CONECT      H32    1 O32
END   
HET    FA4             75
HETSYN     FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL)
HETSYN   2 FA4 NONYL)BENZYL)GUANIDINE; GUANIDINOMETHYLBENZIL D-LYSINE 
HETSYN   3 FA4 HYDROXAMATE
HETNAM     FA4 SM-25453
FORMUL      FA4    C24 H42 N6 O3

RESIDUE   FA5     57
CONECT      C      3 O    CA   OP3
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    FA5             57
HETNAM     FA5 ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE]
FORMUL      FA5    C19 H23 N6 O8 P1

RESIDUE   FA6     25
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C1
CONECT      O1     2 C7   H1
CONECT      C1     4 C7   O3   C2   C6
CONECT      O3     2 C1   H3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N1   C4
CONECT      N1     2 C3   O6
CONECT      O6     2 N1   H6
CONECT      C4     4 C3   O4   C5   H4C
CONECT      O4     2 C4   H4
CONECT      C5     4 C4   O5   C6   H5C
CONECT      O5     2 C5   H5
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 O6
CONECT      H4C    1 C4
CONECT      H4     1 O4
CONECT      H5C    1 C5
CONECT      H5     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    FA6             25
HETNAM     FA6 3-HYDROXYIMINO QUINIC ACID
FORMUL      FA6    C7 H11 N1 O6

RESIDUE   FA7     25
CONECT      C1     3 O    C2   OXT
CONECT      O      1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      OXT    2 C1   HXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HXT    1 OXT
END   
HET    FA7             25
HETNAM     FA7 (2Z,4E)-7-methylocta-2,4-dienoic acid
FORMUL      FA7    C9 H14 O2

RESIDUE   FA8     88
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  HA
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  HB
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    4 C4   N5   C10  H4X
CONECT      N5     3 C4X  C5X  H5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HC
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HD
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HE
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O3P  O2P
CONECT      O1P    1 P
CONECT      O3P    2 PA   P
CONECT      O2P    2 P   HOP2
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT      HA     1 O3B
CONECT      H2B    1 C2B
CONECT      HB     1 O2B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      H3     1 N3
CONECT      H4X    1 C4X
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT      HC     1 O2'
CONECT      H3'    1 C3'
CONECT      HD     1 O3'
CONECT      H4'    1 C4'
CONECT      HE     1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FA8             88
HETNAM     FA8 [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYD
HETNAM   2 FA8 ROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYD
HETNAM   3 FA8 ROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3
HETNAM   4 FA8 ,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE
FORMUL      FA8    C27 H35 N9 O15 P2

RESIDUE   FA9    106
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C2   C10  H2
CONECT      C10    4 N1   C4A  N10  H3
CONECT      C4A    4 C4   C10  C3B  N5
CONECT      C3B    4 C4A  CB1  C2B  H4
CONECT      CB1    3 C3B  CB2  CB6
CONECT      CB2    3 CB1  CB3  H5
CONECT      CB3    3 CB2  CB4  H6
CONECT      CB4    3 CB3  CB5  H7
CONECT      CB5    3 CB4  CB6  H8
CONECT      CB6    3 CB1  CB5  H9
CONECT      C2B    4 C3B  C1B  H10  H11
CONECT      C1B    3 C2B  O1B  N5
CONECT      O1B    1 C1B
CONECT      N5     3 C4A  C1B  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H12
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7   H13  H14  H15
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8   H16  H17  H18
CONECT      C9     3 C8   C9A  H19
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2'  H20  H21
CONECT      C2'    4 C1'  O2'  C3'  H22
CONECT      O2'    2 C2'  H23
CONECT      C3'    4 C2'  O3'  C4'  H24
CONECT      O3'    2 C3'  H25
CONECT      C4'    4 C3'  O4'  C5'  H26
CONECT      O4'    2 C4'  H27
CONECT      C5'    4 C4'  O5'  H28  H29
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H30
CONECT      O3P    2 P    PA
CONECT      PA     4 O3P  O1A  O2A  OA5
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H31
CONECT      OA5    2 PA   CA5
CONECT      CA5    4 OA5  CA4  H32  H33
CONECT      CA4    4 CA5  OA4  CA3  H34
CONECT      OA4    2 CA4  CA1
CONECT      CA3    4 CA4  OA3  CA2  H35
CONECT      OA3    2 CA3  H36
CONECT      CA2    4 CA3  OA2  CA1  H37
CONECT      OA2    2 CA2  H38
CONECT      CA1    4 OA4  CA2  N9A  H39
CONECT      N9A    3 CA1  C8A  C4C
CONECT      C8A    3 N9A  N7A  H40
CONECT      N7A    2 C8A  C5C
CONECT      C5C    3 N7A  C4C  C6A
CONECT      C4C    3 N9A  C5C  N3A
CONECT      N3A    2 C4C  C2A
CONECT      C2A    3 N3A  N1A  H41
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5C  N1A  N6A
CONECT      N6A    3 C6A  H42  H43
CONECT      H1     1 N3
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C3B
CONECT      H5     1 CB2
CONECT      H6     1 CB3
CONECT      H7     1 CB4
CONECT      H8     1 CB5
CONECT      H9     1 CB6
CONECT      H10    1 C2B
CONECT      H11    1 C2B
CONECT      H12    1 C6
CONECT      H13    1 C7M
CONECT      H14    1 C7M
CONECT      H15    1 C7M
CONECT      H16    1 C8M
CONECT      H17    1 C8M
CONECT      H18    1 C8M
CONECT      H19    1 C9
CONECT      H20    1 C1'
CONECT      H21    1 C1'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
CONECT      H24    1 C3'
CONECT      H25    1 O3'
CONECT      H26    1 C4'
CONECT      H27    1 O4'
CONECT      H28    1 C5'
CONECT      H29    1 C5'
xxCONECT      H31    1 O2A
CONECT      H32    1 CA5
CONECT      H33    1 CA5
CONECT      H34    1 CA4
CONECT      H35    1 CA3
CONECT      H36    1 OA3
CONECT      H37    1 CA2
CONECT      H38    1 OA2
CONECT      H39    1 CA1
CONECT      H40    1 C8A
CONECT      H41    1 C2A
CONECT      H42    1 N6A
CONECT      H43    1 N6A
xxCONECT      H30    1 O2P
END   
HET    FA9            106
HETNAM     FA9 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FA9 etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-1
HETNAM   3 FA9 0,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahy
HETNAM   4 FA9 dro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-t
HETNAM   5 FA9 rihydroxypentyl dihydrogen diphosphate
FORMUL      FA9    C36 H43 N9 O16 P2

RESIDUE   FAA    100
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  C7P
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C7P    4 N5   C1P H7P1 H7P2
CONECT      C1P    3 C7P  C2P  C6P
CONECT      C2P    3 C1P  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  O4P  C5P
CONECT      O4P    2 C4P HOP4
CONECT      C5P    3 C4P  C6P  H5P
CONECT      C6P    3 C1P  C5P  H6P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT     HOP4    1 O4P
CONECT      H5P    1 C5P
CONECT      H6P    1 C6P
END   
HET    FAA            100
HETNAM     FAA N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAA    C34 H39 N9 O16 P2

RESIDUE   FAB     97
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  C2'
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2D H1'1 H1'2
CONECT      C2D    4 C1'  O2'  C3D  H2'
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C4D    4 C3D  O4'  C5D  H4'
CONECT      O4'    2 C4D HO4'
CONECT      C5D    4 C4D  O5' H5'1 H5'2
CONECT      O5'    2 C5D  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C2'    3 N5   O3'  C3'
CONECT      O3'    1 C2'
CONECT      C3'    4 C2'  C4'  C5'  H3'
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      C5'    4 C3' H51X H52X H5'3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H4'    1 C4D
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H51X    1 C5'
CONECT     H52X    1 C5'
CONECT     H5'3    1 C5'
END   
HET    FAB             97
HETNAM     FAB FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE
FORMUL      FAB    C31 H39 N9 O16 P2

RESIDUE   FAC     13
CONECT      C      4 O1   O2   C1   C2
CONECT      O1     2 C    H1
CONECT      O2     2 C    H2
CONECT      C1     4 C    F1   F2   F3
CONECT      C2     4 C    F4   F5   F6
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      F4     1 C2
CONECT      F5     1 C2
CONECT      F6     1 C2
CONECT      H1     1 O1
CONECT      H2     1 O2
END   
HET    FAC             13
HETSYN     FAC HEXAFLUOROACETONE HYDRATE
HETNAM     FAC 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL
FORMUL      FAC    C3 H2 F6 O2

RESIDUE   FAD     86
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAD             86
HETNAM     FAD FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAD    C27 H33 N9 O15 P2

RESIDUE   FAE     87
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    3 C8A  C5A  H7A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3P    2 PA   P
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H7A    1 N7A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAE             87
HETNAM     FAE FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE
FORMUL      FAE    C27 H34 N9 O15 P2 1+

RESIDUE   FAF     46
CONECT      CX     3 OX   CAX  NL
CONECT      OX     1 CX
CONECT      CAX    4 CX  HAX1 HAX2 HAX3
CONECT      NL     3 CX   CAL  HL
CONECT      CAL    4 NL   CBL  C    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CDL  CDM  HGL
CONECT      CDL    4 CGL HDL1 HDL2 HDL3
CONECT      CDM    4 CGL HDM1 HDM2 HDM3
CONECT      C      3 CAL  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CW   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CW     3 CA   OW   HW
CONECT      OW     1 CW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HL     1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HDL1    1 CDL
CONECT     HDL2    1 CDL
CONECT     HDL3    1 CDL
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT     HDM3    1 CDM
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HW     1 CW
END   
HET    FAF             46
HETNAM     FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENY
HETNAM   2 FAF L-ETHYL)-AMIDE
FORMUL      FAF    C17 H24 N2 O3

RESIDUE   FAG     76
CONECT      C3A    3 C3   C4A  CBA
CONECT      C3     4 C3A  C2A  H31  H32
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C1     3 C2A  O1   CBA
CONECT      O1     1 C1
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   C8A
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8A    4 N7   C9   O7   H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C9   C9B  C6A  H9A
CONECT      C9B    3 C9A  C5M  CAA
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 C9A  O7   O6A  H6A
CONECT      O6A    2 C6A  C5M
CONECT      C5M    3 C9B  O6A  C5B
CONECT      C5B    3 C5M  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C4A    3 C3A  C4B  CAA
CONECT      CAA    3 C9B  C4A  O10
CONECT      O10    2 CAA  C11
CONECT      C11    3 O10  O11  CBA
CONECT      O11    1 C11
CONECT      CBA    3 C3A  C1   C11
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      O3P    2 P   HOP3
xxCONECT     HOP3    1 O3P
END   
HET    FAG             76
HETNAM     FAG [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]-
HETNAM   2 FAG FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIB
HETNAM   3 FAG OFURANOSE]-5-MONOPHOSPHATE GROUP
FORMUL      FAG    C27 H28 N5 O15 P1

RESIDUE   FAH      8
CONECT      C      3 O    CH3  OXT
CONECT      F      1 CH3
CONECT      O      1 C
CONECT      CH3    4 C    F    HH3 HH3A
CONECT      OXT    2 C   HOXT
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HOXT    1 OXT
END   
HET    FAH              8
HETNAM     FAH fluoroacetic acid
FORMUL      FAH    C2 H3 F1 O2

RESIDUE   FAI     39
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  O3
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O3     2 P    C4
CONECT      C4     4 O3   C    H41  H42
CONECT      C      4 C4   O    C3   H
CONECT      O      2 C    C1
CONECT      C3     4 C    O3'  C2   H3
CONECT      O3'    2 C3  HO3'
CONECT      C2     4 C3   O2'  C1   H2
CONECT      O2'    2 C2  HO2'
CONECT      C1     4 O    C2   N    H1
CONECT      N      3 C1   C5   C7A
CONECT      C5     3 N    N1   H5
CONECT      N1     2 C5   C3A
CONECT      C3A    3 N1   C6   C7A
CONECT      C6     3 C3A  O5   N2
CONECT      O5     1 C6
CONECT      N2     3 C6  HN21 HN22
CONECT      C7A    3 N    C3A  N3
CONECT      N3     3 C7A  C8   HN3
CONECT      C8     3 N3   O6   H8
CONECT      O6     1 C8
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 C
CONECT      H3     1 C3
CONECT     HO3'    1 O3'
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
END   
HET    FAI             39
HETNAM     FAI 5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-
HETNAM   2 FAI 1H-imidazole-4-carboxamide
FORMUL      FAI    C10 H15 N4 O9 P1

RESIDUE   FAJ    106
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      C1     3 O1   N1   C4
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 O2   N1   N2
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N4
CONECT      C4     4 C1   C3   C5   N3
CONECT      C5     4 C4   C6   C12  H4
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C6   C10  H9
CONECT      C12    4 C5   C13  H10  H11
CONECT      C13    4 C12  O3   N3   H12
CONECT      O3     2 C13  H13
CONECT      N3     3 C4   C13  C14
CONECT      C14    3 N3   C15  C21
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H15  H16  H17
CONECT      C18    3 C16  C19  C20
CONECT      C19    4 C18  H18  H19  H20
CONECT      C20    3 C18  C21  H21
CONECT      C21    3 C14  C20  N4
CONECT      N4     3 C3   C21  C22
CONECT      C22    4 N4   C23  H22  H23
CONECT      C23    4 C22  O4   C24  H24
CONECT      O4     2 C23  H25
CONECT      C24    4 C23  O5   C25  H26
CONECT      O5     2 C24  H27
CONECT      C25    4 C24  O6   C26  H28
CONECT      O6     2 C25  H29
CONECT      C26    4 C25  O7   H30  H31
CONECT      O7     2 C26  P1
CONECT      P1     4 O7   O8   O9   O10
CONECT      O8     1 P1
CONECT      O9     2 P1   H32
CONECT      O10    2 P1   P2
CONECT      P2     4 O10  O11  O12  O13
CONECT      O11    2 P2   H33
CONECT      O12    1 P2
CONECT      O13    2 P2   C27
CONECT      C27    4 O13  C28  H34  H35
CONECT      C28    4 C27  O14  C29  H36
CONECT      O14    2 C28  C31
CONECT      C29    4 C28  O15  C30  H37
CONECT      O15    2 C29  H38
CONECT      C30    4 C29  O16  C31  H39
CONECT      O16    2 C30  H40
CONECT      C31    4 O14  C30  N5   H41
CONECT      N5     3 C31  C32  C34
CONECT      C32    3 N5   N6   H42
CONECT      N6     2 C32  C33
CONECT      C33    3 N6   C34  C36
CONECT      C34    3 N5   C33  N7
CONECT      N7     2 C34  C35
CONECT      C35    3 N7   N8   H43
CONECT      N8     2 C35  C36
CONECT      C36    3 C33  N8   N9
CONECT      N9     3 C36  H44  H45
CONECT      H1     1 N1
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 O3
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 O4
CONECT      H26    1 C24
CONECT      H27    1 O5
CONECT      H28    1 C25
CONECT      H29    1 O6
CONECT      H30    1 C26
CONECT      H31    1 C26
xxCONECT      H32    1 O9
xxCONECT      H33    1 O11
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 O15
CONECT      H39    1 C30
CONECT      H40    1 O16
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C35
CONECT      H44    1 N9
CONECT      H45    1 N9
END   
HET    FAJ            106
HETSYN     FAJ FAD-PCPA Adduct
HETNAM     FAJ FAD-trans-2-Phenylcyclopropylamine Adduct
FORMUL      FAJ    C36 H43 N9 O16 P2

RESIDUE   FAK     29
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H3
CONECT      CG     4 CB   CD   H7   H5
CONECT      CD     4 CG   CE   H8   H11
CONECT      CE     4 CD   NZ   H9   H12
CONECT      NZ     3 CE   CH   H10
CONECT      CH     3 NZ   OH   CT
CONECT      OH     1 CH
CONECT      CT     4 CH   FI1  FI2  FI3
CONECT      FI1    1 CT
CONECT      FI2    1 CT
CONECT      FI3    1 CT
CONECT      OXT    2 C    H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CD
CONECT      H9     1 CE
CONECT      H10    1 NZ
CONECT      H3     1 CB
CONECT      H5     1 CG
CONECT      H11    1 CD
CONECT      H12    1 CE
CONECT      H13    1 OXT
END   
HET    FAK             29
HETNAM     FAK N~6~-(trifluoroacetyl)-L-lysine
FORMUL      FAK    C8 H13 F3 N2 O3

RESIDUE   FAL     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8  CL29
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13 CL30
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT     CL29    1 C9
CONECT     CL30    1 C12
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    FAL             53
HETNAM     FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL
HETNAM   2 FAL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAL    C21 H23 Cl2 N5 O2

RESIDUE   FAM     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  F1   C2   H1
CONECT      F1     1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    FAM             90
HETNAM     FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLE
HETNAM   2 FAM X
FORMUL      FAM    C23 H38 F1 N8 O17 P3

RESIDUE   FAN     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   H7
CONECT      N1     3 C3   C7   HN1
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    FAN             16
HETNAM     FAN FORMANILIDE
FORMUL      FAN    C7 H7 N1 O1

RESIDUE   FAO     90
CONECT      PA     4 O1A  O2A O5A'  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT     O5A'    2 PA  C5A'
CONECT     C5A'    4O5A' C4A' HC1' HC2'
CONECT     C4A'    4C5A' O4A' C3A'  HC'
CONECT     O4A'    2C4A' C1A'
CONECT     C3A'    4C4A' O3A' C2A'  HCA
CONECT     O3A'    2C3A'  HO'
CONECT     C2A'    4C3A' O2A' C1A'  HCC
CONECT     O2A'    2C2A'  HOA
CONECT     C1A'    4O4A' C2A'  N9A  HCB
CONECT      N9A    3C1A'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  HA
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4N
CONECT      O4     1 C4
CONECT      C4N    4 C4   N5   C10  H4N
CONECT      N5     3 C4N  C5N  H5
CONECT      C5N    3 N5   C6   C9N
CONECT      C6     3 C5N  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9N  H9
CONECT      C9N    3 C5N  C9   N10
CONECT      N10    3 C9N  C10  C1'
CONECT      C10    4 N1   C4N  N10  H10
CONECT      C1'    4 N10  C2' H11' H12'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HD
CONECT      C5'    4 C4'  O5' H51' H52'
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
xxCONECT      H2A    1 O2A
CONECT     HC1'    1C5A'
CONECT     HC2'    1C5A'
CONECT      HC'    1C4A'
CONECT      HCA    1C3A'
CONECT      HCB    1C1A'
CONECT      HO'    1O3A'
CONECT      HCC    1C2A'
CONECT      HOA    1O2A'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      HA     1 C2A
CONECT      H1     1 N1
CONECT      H10    1 C10
CONECT      H3     1 N3
CONECT      H4N    1 C4N
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H11'    1 C1'
CONECT     H12'    1 C1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H4'    1 C4'
CONECT      HD     1 O4'
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
xxCONECT      H1P    1 O1P
END   
HET    FAO             90
HETNAM     FAO [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FAO etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS,10aR)-7,8
HETNAM   3 FAO -dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pte
HETNAM   4 FAO ridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diph
HETNAM   5 FAO osphate
FORMUL      FAO    C27 H37 N9 O15 P2

RESIDUE   FAP     53
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 N2   N6   H1L
CONECT      C5     3 C4   N6   N16
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C17    3 C22  C18  N16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   H7
CONECT      N16    3 C5   C17  H16
CONECT      C21    3 C22  C20  H21
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   F14
CONECT      C8     3 N7   C9   C13
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  F15
CONECT      F14    1 C9
CONECT      F15    1 C13
CONECT      C25    4 C24  C26  O30  H25
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27 H281 H282 H283
CONECT      C29    4 N27 H291 H292 H293
CONECT      O30    2 C25  H30
CONECT      H22    1 C22
CONECT      H1L    1 C1
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H7     1 N7
CONECT      H16    1 N16
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 O30
END   
HET    FAP             53
HETNAM     FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL
HETNAM   2 FAP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAP    C21 H23 F2 N5 O2

RESIDUE   FAQ     99
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5D
CONECT      C1B    3 S1P  C2B  O57
CONECT      C1D    4 C2D  O4D  N9A  H1D
CONECT      S1P    2 C1B  C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    3 C2B  C4B  C6B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      N4P    3 C3P  C5P HN4P
CONECT      O57    1 C1B
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    3 C4B  C8B  H5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P1A  C5D
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6B    3 C3B  C7B  H6B
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3D HO7A
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3D
CONECT      C8B    3 C5B  C7B  H8B
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1D  C4A  C8A
CONECT      O9A    2 P3D HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3D    1 C3D
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6B    1 C6B
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7B    1 C7B
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    FAQ             99
HETNAM     FAQ Phenylacetyl coenzyme A
FORMUL      FAQ    C29 H42 N7 O17 P3 S1

RESIDUE   FAR     41
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   C4
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C4     4 C3   H41  H42  H43
CONECT      C10    4 C8  H101 H102 H103
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    FAR             41
HETNAM     FAR FARNESYL
FORMUL      FAR    C15 H26

RESIDUE   FAS     86
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3     2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAS             86
HETNAM     FAS ARABINO-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAS    C27 H33 N9 O15 P2

RESIDUE   FAT     50
CONECT      C1     3 OE1  OE2  C2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HE2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HE2    1 OE2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    FAT             50
HETNAM     FAT 1-HEXYLDECANOIC ACID
FORMUL      FAT    C16 H32 O2

RESIDUE   FAV     38
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C12  C13  C19
CONECT      O1     2 C4   C7
CONECT      S1     2 C9   C11
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 O1   C8   H13  H14
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 S1   C5   C8
CONECT      C10    3 C8   C11  H5
CONECT      C11    3 S1   C10  C12
CONECT      C12    3 N1   O2   C11
CONECT      C13    3 N1   C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C13  C17  CL1
CONECT      C19    4 N1   H10  H11  H12
CONECT      CL1    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C7
CONECT      H14    1 C7
END   
HET    FAV             38
HETNAM     FAV N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-
HETNAM   2 FAV carboxamide
FORMUL      FAV    C19 H14 Cl1 N1 O2 S1

RESIDUE   FAW     96
CONECT      OA1    1 CA1
CONECT      CA1    3 OA1  CA2  OG1
CONECT      CA2    4 CA1  CA3  H1   H2
CONECT      CA3    4 CA2  CA4  H3   H4
CONECT      CA4    4 CA3  CA5  H5   H6
CONECT      CA5    4 CA4  CA6  H7   H8
CONECT      CA6    4 CA5  CA7  H9   H10
CONECT      CA7    4 CA6  CA8  H11  H12
CONECT      CA8    4 CA7  CA9  H13  H14
CONECT      CA9    4 CA8  CAA  H15  H16
CONECT      CAA    4 CA9  CBA  H17  H18
CONECT      CBA    4 CAA  CCA  H19  H20
CONECT      CCA    4 CBA  C33  H21  H22
CONECT      C33    4 CCA  C34  H23  H24
CONECT      C34    4 C33  H25  H26  H27
CONECT      OG1    2 CA1  CG1
CONECT      CG1    4 OG1  CG2  H28  H29
CONECT      CG2    4 CG1  CG3  OG2  H30
CONECT      CG3    4 CG2  OXT  H31  H32
CONECT      OXT    2 CG3  H33
CONECT      OG2    2 CG2  CB1
CONECT      CB1    3 OG2  OB1  CB2
CONECT      OB1    1 CB1
CONECT      CB2    4 CB1  CB3  H34  H35
CONECT      CB3    4 CB2  CB4  H36  H37
CONECT      CB4    4 CB3  CB5  H38  H39
CONECT      CB5    4 CB4  CB6  H40  H41
CONECT      CB6    4 CB5  CB7  H42  H43
CONECT      CB7    4 CB6  CB8  H44  H45
CONECT      CB8    4 CB7  CB9  H46  H47
CONECT      CB9    4 CB8  CAB  H48  H49
CONECT      CAB    4 CB9  CBB  H50  H51
CONECT      CBB    4 CAB  CCB  H52  H53
CONECT      CCB    4 CBB  C35  H54  H55
CONECT      C35    4 CCB  C36  H56  H57
CONECT      C36    4 C35  H58  H59  H60
CONECT      H1     1 CA2
CONECT      H2     1 CA2
CONECT      H3     1 CA3
CONECT      H4     1 CA3
CONECT      H5     1 CA4
CONECT      H6     1 CA4
CONECT      H7     1 CA5
CONECT      H8     1 CA5
CONECT      H9     1 CA6
CONECT      H10    1 CA6
CONECT      H11    1 CA7
CONECT      H12    1 CA7
CONECT      H13    1 CA8
CONECT      H14    1 CA8
CONECT      H15    1 CA9
CONECT      H16    1 CA9
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CBA
CONECT      H20    1 CBA
CONECT      H21    1 CCA
CONECT      H22    1 CCA
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 CG1
CONECT      H29    1 CG1
CONECT      H30    1 CG2
CONECT      H31    1 CG3
CONECT      H32    1 CG3
CONECT      H33    1 OXT
CONECT      H34    1 CB2
CONECT      H35    1 CB2
CONECT      H36    1 CB3
CONECT      H37    1 CB3
CONECT      H38    1 CB4
CONECT      H39    1 CB4
CONECT      H40    1 CB5
CONECT      H41    1 CB5
CONECT      H42    1 CB6
CONECT      H43    1 CB6
CONECT      H44    1 CB7
CONECT      H45    1 CB7
CONECT      H46    1 CB8
CONECT      H47    1 CB8
CONECT      H48    1 CB9
CONECT      H49    1 CB9
CONECT      H50    1 CAB
CONECT      H51    1 CAB
CONECT      H52    1 CBB
CONECT      H53    1 CBB
CONECT      H54    1 CCB
CONECT      H55    1 CCB
CONECT      H56    1 C35
CONECT      H57    1 C35
CONECT      H58    1 C36
CONECT      H59    1 C36
CONECT      H60    1 C36
END   
HET    FAW             96
HETNAM     FAW (2S)-3-hydroxypropane-1,2-diyl ditetradecanoate
FORMUL      FAW    C31 H60 O5

RESIDUE   FAX     41
CONECT      OP3    1 P
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      N9     3 C4   C1'  HN9
CONECT      C1'    4 N9   C2'  C6'  H1
CONECT      C2'    4 C1'  C3'  H2A  H2B
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  C5'  C6'  H4
CONECT      C5'    4 C4'  O5'  H5   H5A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  C4'  H6   H6A
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H1     1 C1'
CONECT      H2A    1 C2'
CONECT      H2B    1 C2'
CONECT      H3     1 C3'
CONECT      HO3    1 O3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H5A    1 C5'
CONECT      H6     1 C6'
CONECT      H6A    1 C6'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    FAX             41
HETNAM     FAX [(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]a
HETNAM   2 FAX mino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
FORMUL      FAX    C11 H18 N5 O6 P1

RESIDUE   FAY     85
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     2 C4X  C5X
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      O8     1 C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4X
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    3 C4   N5   C10
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    3 C8   O8   H8M
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
xxCONECT     HO2A    1 O2A
xxCONECT     HO2P    1 O2P
END   
HET    FAY             85
HETSYN     FAY 8-FORMYL-FLAVIN-ADENINE DINUCLEOTIDE
HETNAM     FAY [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FAY etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(8-formyl-7-met
HETNAM   3 FAY hyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,
HETNAM   4 FAY 3,4-trihydroxypentyl dihydrogen diphosphate
FORMUL      FAY    C27 H31 N9 O16 P2

RESIDUE   FAZ     48
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 C13  C14  C22
CONECT      O1     2 C5   C10
CONECT      S1     2 C7   C11
CONECT      C2     3 C1   C3   H1
CONECT      N2     3 C1   C20  H2
CONECT      O2     1 C13
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C20
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 S1   C4   C8
CONECT      C8     3 C7   C9   C12
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 O1   C9   H7   H8
CONECT      C11    3 S1   C12  C13
CONECT      C12    3 C8   C11  H9
CONECT      C13    3 N1   O2   C11
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  CL1
CONECT      C20    3 N2   O3   C21
CONECT      C21    4 C20  H14  H15  H16
CONECT      C22    4 N1   H17  H18  H19
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      CL1    1 C19
END   
HET    FAZ             48
HETNAM     FAZ 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydro
HETNAM   2 FAZ thieno[3,2-d][1]benzoxepine-2-carboxamide
FORMUL      FAZ    C22 H19 Cl1 N2 O3 S1

RESIDUE    FB     41
CONECT      O12    1 C12
CONECT      C12    3 O12  C5A  H12
CONECT      C5A    3 C12  C5   H5A
CONECT      C5     3 C5A  C6   C4
CONECT      C6     4 C5   O6   N10  C7
CONECT      O6     2 C6   HO6
CONECT      N10    3 C6   C9   H10
CONECT      C9     3 N10  O9   C1
CONECT      O9     1 C9
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C1
CONECT      C1     4 C9   O2   N8   C1A
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 C6   N8   O7
CONECT      O7     1 C7
CONECT      C1A    4 C1   O1A  C2A  H1A
CONECT      O1A    2 C1A  H1O
CONECT      C2A    4 C1A  C2B  O2A  C3A
CONECT      C2B    4 C2A  HB1  HB2  HB3
CONECT      O2A    2 C2A  H2O
CONECT      C3A    4 C2A  O3A  HA1  HA2
CONECT      O3A    2 C3A  H3O
CONECT      H12    1 C12
CONECT      H5A    1 C5A
CONECT      HO6    1 O6
CONECT      H10    1 N10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN8    1 N8
CONECT      H1A    1 C1A
CONECT      H1O    1 O1A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      H2O    1 O2A
CONECT      HA1    1 C3A
CONECT      HA2    1 C3A
CONECT      H3O    1 O3A
END   
HET    FB              41
HETNAM     FB  5A-FORMYLBICYCLOMYCIN
FORMUL      FB     C13 H18 N2 O8

RESIDUE   FB0    102
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      PA     4 O1A  O2A  O3P O5'A
CONECT      N1     3 C2   C10  HN1
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C2A    3 N1A  N3A  HC2
CONECT      O2A    2 PA   H48
CONECT      N3     3 C2   C4   HN3
CONECT      N3A    2 C2A C4AA
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT     C4AA    3 N3A C5AA  N9A
CONECT      N5     3 C5A  HN5 HN5A
CONECT     C5AA    3C4AA  C6A  N7A
CONECT      C6     4 C7   C5A  H6   H6A
CONECT      C6A    3 N1A C5AA  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      C7     4 C6   C8   C7M  H7
CONECT      N7A    2C5AA  C8A
CONECT      C8     4 C7   C9   C8M  H8
CONECT      C8A    3 N7A  N9A  HC8
CONECT      C9     4 C8   C9A  H9   H9A
CONECT      N9A    3C4AA  C8A C1'A
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT      C10    4 N1   N10  H10 H10A
CONECT      N10    3 C1'  C10  C9A
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2A
CONECT      O2P    2 P    H49
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3A
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT      C4A    4 C4   H4A H4AA H4AB
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT      C5A    4 N5   C6   H5A H5AA
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    4 C9   N10 H9AA H9AB
CONECT      HN1    1 N1
CONECT      HC2    1 C2A
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HC8    1 C8A
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HC1'    1C1'A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC2'    1C2'A
CONECT     HO2A    1O2'A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC3'    1C3'A
CONECT     HO3A    1O3'A
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     HC4'    1C4'A
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT     H4AB    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT     H9AA    1 C9A
CONECT     H9AB    1 C9A
xxCONECT      H48    1 O2A
xxCONECT      H49    1 O2P
END   
HET    FB0            102
HETNAM     FB0 (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-
HETNAM   2 FB0 6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl
HETNAM   3 FB0  [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy
HETNAM   4 FB0 tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non
HETNAM   5 FB0 -preferred name)
FORMUL      FB0    C27 H49 N9 O15 P2

RESIDUE   FB1     17
CONECT      C4     3 C3   C5   H4
CONECT      CL1    1 C6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   S
CONECT      C6     3 CL1  C1   C5
CONECT      C5     3 C4   C6   H5
CONECT      S      4 C1   N    O1   O2
CONECT      N      3 S    H1N  H2N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1N    1 N
CONECT      H2N    1 N
END   
HET    FB1             17
HETNAM     FB1 2-CHLOROBENZENESULFONAMIDE
FORMUL      FB1    C6 H6 Cl1 N1 O2 S1

RESIDUE   FB2     17
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      S07    4 C04  O09  O08  NP0
CONECT      O09    1 S07
CONECT      O08    1 S07
CONECT      NP0    3 S07 HP01 HP02
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H06    1 C06
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     HP01    1 NP0
CONECT     HP02    1 NP0
END   
HET    FB2             17
HETNAM     FB2 benzenesulfonamide
FORMUL      FB2    C6 H7 N1 O2 S1

RESIDUE   FB4     26
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O17
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT     CL14    1 C4
CONECT     CL15    1 C11
CONECT      N16    3 C9  HN16 HN1A
CONECT      O17    2 C2  HO17
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT     HO17    1 O17
END   
HET    FB4             26
HETNAM     FB4 2-(2-amino-4-chlorophenoxy)-5-chlorophenol
FORMUL      FB4    C12 H9 Cl2 N1 O2

RESIDUE   FB5     29
CONECT      B1     3 O1   O2   C5
CONECT      F1     1 C7
CONECT      N1     3 C3   HN1 HN1A
CONECT      O1     2 B1   HO1
CONECT      C2     3 C3   O3   O4
CONECT      F2     1 C7
CONECT      O2     2 B1   HO2
CONECT      C3     4 N1   C2   C6   C7
CONECT      O3     2 C2   HO3
CONECT      C4     4 C5   C8   H4   H4A
CONECT      O4     1 C2
CONECT      C5     4 B1   C4   H5   H5A
CONECT      C6     4 C3   C8   H6   H6A
CONECT      C7     4 F1   F2   C3   H7
CONECT      C8     4 C4   C6   H8   H8A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    FB5             29
HETNAM     FB5 2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
FORMUL      FB5    C7 H14 B1 F2 N1 O4

RESIDUE   FB6     29
CONECT      B1     3 O2   O3   C4
CONECT      C1     3 O1   C2   O4
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 C1
CONECT      C2     4 C1   N1   C5   C6
CONECT      O2     2 B1   HO2
CONECT      C3     4 C4   C7   H3   H3A
CONECT      O3     2 B1   HO3
CONECT      C4     4 B1   C3   H4   H4A
CONECT      O4     2 C1   HO4
CONECT      C5     4 C2   C7   H5   H15
CONECT      C6     4 C2   H6   H6A  H6B
CONECT      C7     4 C3   C5   H7   H16
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H15    1 C5
CONECT      H16    1 C7
END   
HET    FB6             29
HETNAM     FB6 6-(dihydroxyboranyl)-2-methyl-L-norleucine
FORMUL      FB6    C7 H16 B1 N1 O4

RESIDUE   FB7     51
CONECT      FAZ    1 CAY
CONECT      CAY    4 FAZ  FBA  FBB  CAX
CONECT      FBA    1 CAY
CONECT      FBB    1 CAY
CONECT      CAX    3 CAY  CAW  CAH
CONECT      CAW    3 CAX  CAV  H1
CONECT      CAV    3 CAW  NBC  NAU
CONECT      NBC    3 CAV  H2   H3
CONECT      NAU    2 CAV  CAT
CONECT      CAT    3 NAU  CAH  H4
CONECT      CAH    3 CAX  CAT  CAE
CONECT      CAE    3 CAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  H5
CONECT      CAD    3 CAE  CAC  H6
CONECT      CAC    3 CAD  NAI  NAB
CONECT      NAI    3 CAC  CAO  CAS
CONECT      CAO    4 NAI  CAP  H7   H8
CONECT      CAP    4 CAO  OAQ  H9   H10
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS  H11  H12
CONECT      CAS    4 NAI  CAR  H13  H14
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 CAF  NAB  NAG
CONECT      NAG    3 CAA  CAJ  CAN
CONECT      CAJ    4 NAG  CAK  H15  H16
CONECT      CAK    4 CAJ  OAL  H17  H18
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H19  H20
CONECT      CAN    4 NAG  CAM  H21  H22
CONECT      H1     1 CAW
CONECT      H2     1 NBC
CONECT      H3     1 NBC
CONECT      H4     1 CAT
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAN
CONECT      H22    1 CAN
END   
HET    FB7             51
HETSYN     FB7 MBT147
HETNAM     FB7 5-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl
HETNAM   2 FB7 )pyridin-2-amine
FORMUL      FB7    C19 H22 F3 N5 O2

RESIDUE   FB8     47
CONECT      C4     3 C5   C3   N5
CONECT      C14    3 C12  C15  H2
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C6   N2   H5
CONECT      C8     3 N2   N3   N4
CONECT      C9     3 C10  N3   C15
CONECT      C10    3 C11  C9   H6
CONECT      C12    3 C14  C11  S1
CONECT      C13    4 S1   H7   H8   H9
CONECT      N1     2 C3   C2
CONECT      N2     2 C7   C8
CONECT      C3     3 C4   N1   H12
CONECT      N3     3 C8   C9   H14
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     3 N1   C1   N5
CONECT      S1     4 C12  C13  O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 C14  C9   H19
CONECT      N4     2 C5   C8
CONECT      N5     3 C4   C2   C16
CONECT      C16    4 N5   C17  C18  H21
CONECT      C17    4 C16  H22  H23  H24
CONECT      C18    4 C16  H25  H26  H27
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H12    1 C3
CONECT      H14    1 N3
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H19    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
END   
HET    FB8             47
HETNAM     FB8 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methyl
HETNAM   2 FB8 sulfonylphenyl)pyrimidin-2-amine
FORMUL      FB8    C18 H21 N5 O2 S1

RESIDUE   FB9     79
CONECT      O3     1 C10
CONECT      C10    3 O3   N2   N
CONECT      N2     3 C10  C11  H18
CONECT      C11    3 N2   C19  C12
CONECT      C19    3 C11  C18  H27
CONECT      C18    3 C19  C14  H26
CONECT      C14    3 C18  O4   C13
CONECT      O4     2 C14  C15
CONECT      C15    4 O4   C17  C16  H21
CONECT      C17    4 C15  C16  H25  H24
CONECT      C16    4 C15  C17  H23  H22
CONECT      C13    3 C14  C12  H20
CONECT      C12    3 C11  C13  H19
CONECT      N      3 C10  C5   C6
CONECT      C5     4 N    C4   H11  H10
CONECT      C6     4 N    C7   H12  H13
CONECT      C7     4 C6   O1   C8   H3
CONECT      O1     2 C7   H14
CONECT      C8     4 C7   O2   C9   H4
CONECT      O2     2 C8   H15
CONECT      C9     4 C8   N1   H16  H17
CONECT      N1     3 C9   C2   C4
CONECT      C2     4 N1   C1   C3   H
CONECT      C1     4 C2   O    H8   H9
CONECT      O      2 C1   C
CONECT      C      4 O    H6   H5   H7
CONECT      C4     4 C5   N1   C3   H2
CONECT      C3     4 C2   C4   C20  H1
CONECT      C20    3 C3   C25  C21
CONECT      C25    3 C20  C24  H31
CONECT      C24    3 C25  C23  H30
CONECT      C23    3 C24  C22  C26
CONECT      C22    3 C23  C21  H29
CONECT      C21    3 C20  C22  H28
CONECT      C26    2 C23  C27
CONECT      C27    2 C26  C28
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H36
CONECT      C32    3 C33  C31  H35
CONECT      C31    3 C32  C30  H34
CONECT      C30    3 C31  C29  H33
CONECT      C29    3 C28  C30  H32
CONECT      H18    1 N2
CONECT      H27    1 C19
CONECT      H26    1 C18
CONECT      H21    1 C15
CONECT      H25    1 C17
CONECT      H24    1 C17
CONECT      H23    1 C16
CONECT      H22    1 C16
CONECT      H20    1 C13
CONECT      H19    1 C12
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H3     1 C7
CONECT      H14    1 O1
CONECT      H4     1 C8
CONECT      H15    1 O2
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H      1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H6     1 C
CONECT      H5     1 C
CONECT      H7     1 C
CONECT      H2     1 C4
CONECT      H1     1 C3
CONECT      H31    1 C25
CONECT      H30    1 C24
CONECT      H29    1 C22
CONECT      H28    1 C21
CONECT      H36    1 C33
CONECT      H35    1 C32
CONECT      H34    1 C31
CONECT      H33    1 C30
CONECT      H32    1 C29
END   
HET    FB9             79
HETNAM     FB9 (3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methox
HETNAM   2 FB9 ymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl
HETNAM   3 FB9 ]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
FORMUL      FB9    C34 H37 N3 O5

RESIDUE   FBA     18
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   N    H1   H2A
CONECT      N      4 C    HN1  HN2  HN3
CONECT      F      1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    FBA             18
HETNAM     FBA 4-FLUOROBENZYLAMINE
FORMUL      FBA    C7 H9 F1 N1 1+

RESIDUE   FBB     16
CONECT      F10    1 C5
CONECT      C5     3 F10  C6   C4
CONECT      C6     3 C5   C1   H1
CONECT      C1     3 C6   C2   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   S9   C2
CONECT      S9     2 C3   C8
CONECT      C8     3 S9   N11  N7
CONECT      N11    3 C8   H4   H5
CONECT      N7     2 C8   C2
CONECT      C2     3 C1   C3   N7
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 N11
CONECT      H5     1 N11
END   
HET    FBB             16
HETNAM     FBB 6-fluoro-1,3-benzothiazol-2-amine
FORMUL      FBB    C7 H5 F1 N2 S1

RESIDUE   FBC     25
CONECT      FL1    1 C1
CONECT      C1     3 FL1  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   FL2  C4
CONECT      FL2    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C12
CONECT      C12    3 C3   C7   C11
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C
CONECT      C      3 C9   OC3  OC1
CONECT      OC3    1 C
CONECT      OC1    2 C    HC1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HC1    1 OC1
END   
HET    FBC             25
HETNAM     FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      FBC    C13 H8 F2 O2

RESIDUE   FBD     46
CONECT      F21    1 C20
CONECT      C20    3 F21  C22  C19
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C17  H23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C23  C18  C16
CONECT      C16    4 C17  S15  H16 H16A
CONECT      S15    2 C16  C14
CONECT      C14    4 S15  C13  H14 H14A
CONECT      C13    4 C14  C24  N12  H13
CONECT      C24    3 C13  O25  O26
CONECT      O25    2 C24 HO25
CONECT      O26    1 C24
CONECT      N12    3 C13  C11 HN12
CONECT      C11    3 N12  O27  N10
CONECT      O27    1 C11
CONECT      N10    3 C11  C6  HN10
CONECT      C6     4 N10  C7   C5   H6
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C2     3 C4   O3   O1
CONECT      O3     2 C2   HO3
CONECT      O1     1 C2
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     HO25    1 O25
CONECT     HN12    1 N12
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
END   
HET    FBD             46
HETSYN     FBD (S)-2-(3-((R)-1-carboxy-2-(4-fluorobenzylthio)ethyl)ure
HETSYN   2 FBD ido)pentanedioic acid
HETNAM     FBD N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}ca
HETNAM   2 FBD rbamoyl)-L-glutamic acid
FORMUL      FBD    C16 H19 F1 N2 O7 S1

RESIDUE   FBE     17
CONECT      C      3 O    C1   O2
CONECT      O      1 C
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N    H41  H42
CONECT      N      3 C4   HN1  HN2
CONECT      O2     2 C    H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H9     1 O2
END   
HET    FBE             17
HETNAM     FBE (3E)-5-aminopent-3-enoic acid
FORMUL      FBE    C5 H9 N1 O2

RESIDUE   FBF     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N8   N9
CONECT      N8     2 C7   HN8
CONECT      N9     3 C7   HN9 HN9A
CONECT      C10    4 C3   F11  F12  F13
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F13    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    FBF             20
HETNAM     FBF 4-(trifluoromethyl)benzenecarboximidamide
FORMUL      FBF    C8 H7 F3 N2

RESIDUE   FBG     21
CONECT      F14    1 C5
CONECT      C5     3 F14  C6   C4
CONECT      C6     3 C5   C1   H1
CONECT      C1     3 C6   C11  C2
CONECT      C11    3 C1   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C7   C2
CONECT      C7     4 C3   O8   H4   H5
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   O10  H6   H7
CONECT      O10    2 C9   C2
CONECT      C2     3 C1   C3   O10
CONECT      H1     1 C6
CONECT      H2     1 O12
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
END   
HET    FBG             21
HETNAM     FBG 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
FORMUL      FBG    C9 H7 F1 O4

RESIDUE   FBI     63
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      N3     3 C12  S1   C11
CONECT      C12    4 N3  H121 H122 H123
CONECT      S1     4 O1S  O2S  N3   C13
CONECT      C13    4 S1  H131 H132 H133
CONECT      C8     3 C10  N1   C81
CONECT      C10    3 C8   C9   C7
CONECT      C9     3 C10  N2   C91
CONECT      N2     2 C9   C11
CONECT      C11    3 N3   N2   N1
CONECT      N1     2 C8   C11
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C10  C6   H71  H72
CONECT      C91    4 C9   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    FBI             63
HETSYN     FBI ROSUVASTATIN
HETNAM     FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-M
HETNAM   2 FBI ETHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC A
HETNAM   3 FBI CID
FORMUL      FBI    C22 H30 F1 N3 O6 S1

RESIDUE   FBJ     18
CONECT      C02    3 C05  N03  O01
CONECT      C05    3 C02  C06  C09
CONECT      C06    3 C05  C07  H1
CONECT      C07    4 C06  C08  H2   H8
CONECT      C08    4 C07  C09  H3   H9
CONECT      C09    4 C05  C08  H4   H5
CONECT      N03    3 C02  O04  H6
CONECT      O01    1 C02
CONECT      O04    2 N03  H7
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C09
CONECT      H6     1 N03
CONECT      H7     1 O04
CONECT      H8     1 C07
CONECT      H9     1 C08
END   
HET    FBJ             18
HETSYN     FBJ cyclopentenylhydroxamate
HETNAM     FBJ N-hydroxycyclopent-1-ene-1-carboxamide
FORMUL      FBJ    C6 H9 N1 O2

RESIDUE   FBK     35
CONECT      O1     1 C
CONECT      O2     2 C15  H1
CONECT      C1     3 C2   C    C17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   N    C7
CONECT      N      2 C6   C10
CONECT      C      3 O1   C1   O
CONECT      O      2 C    H5
CONECT      C10    3 N    C11  C9
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 O2   C14  C16
CONECT      C16    3 C11  C15  H9
CONECT      C17    3 C1   C5   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C10  C8   H13
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
END   
HET    FBK             35
HETNAM     FBK 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid
FORMUL      FBK    C18 H13 N1 O3

RESIDUE   FBL     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8  CL29
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13 CL30
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT     CL29    1 C9
CONECT     CL30    1 C12
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    FBL             53
HETNAM     FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL
HETNAM   2 FBL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FBL    C21 H23 Cl2 N5 O2

RESIDUE   FBM     21
CONECT      C10    4 C05  C09  H1   H2
CONECT      C02    3 C05  N03  O01
CONECT      C05    3 C10  C02  C06
CONECT      C06    3 C05  C07  H4
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    4 C07  C09  H9   H8
CONECT      C09    4 C10  C08  H11  H10
CONECT      N03    3 C02  O04  H12
CONECT      O01    1 C02
CONECT      O04    2 N03  H13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H4     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H9     1 C08
CONECT      H8     1 C08
CONECT      H11    1 C09
CONECT      H10    1 C09
CONECT      H12    1 N03
CONECT      H13    1 O04
END   
HET    FBM             21
HETSYN     FBM cyclohexenylhydroxamate
HETNAM     FBM N-hydroxycyclohex-1-ene-1-carboxamide
FORMUL      FBM    C7 H11 N1 O2

RESIDUE   FBN     58
CONECT      C1     3 N2   C6   N10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N11
CONECT      C6     3 C1   C5   N8
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  H9
CONECT      N10    3 C1   C9   C15
CONECT      N11    3 C5  HN11 HN1A
CONECT      C15    4 N10  O16  C19  H15
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  C27  H17
CONECT      C18    4 C17  C19  O21  H18
CONECT      C19    4 C15  C18  O23  H19
CONECT      O21    2 C18 HO21
CONECT      O23    2 C19 HO23
CONECT      C27    4 C17  N29  H27 H27A
CONECT      N29    3 C27  C32  N35
CONECT      C32    3 N29  C33  H32
CONECT      C33    3 C32  N34  C37
CONECT      N34    2 C33  N35
CONECT      N35    2 N29  N34
CONECT      C37    4 C33  N38  H37 H37A
CONECT      N38    3 C37  C41 HN38
CONECT      C41    3 N38  C42  O43
CONECT      C42    3 C41  C45  C49
CONECT      O43    1 C41
CONECT      C45    3 C42  C46  O52
CONECT      C46    3 C45  C47  O53
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  N54
CONECT      C49    3 C42  C48  H49
CONECT      O52    2 C45 HO52
CONECT      O53    2 C46 HO53
CONECT      N54    3 C48  O55  O56
CONECT      O55    1 N54
CONECT      O56    1 N54
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT     HO23    1 O23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     HO52    1 O52
CONECT     HO53    1 O53
END   
HET    FBN             58
HETSYN     FBN N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dih
HETSYN   2 FBN ydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]
HETSYN   3 FBN -2,3-dihy droxy-5-nitrobenzamide
HETNAM     FBN 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl
HETNAM   2 FBN ]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine
FORMUL      FBN    C20 H20 N10 O8

RESIDUE   FBO     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C14 HN10
CONECT      O11    1 C9
CONECT      N12    3 C8  HN12 HN1A
CONECT      C13    4 C17  N18  H13 H13A
CONECT      C14    4 N10  C15  C30  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      N18    3 C13  C20 HN18
CONECT      C20    3 N18  O21  O22
CONECT      O21    2 C20  C23
CONECT      O22    1 C20
CONECT      C23    4 O21  C24  H23 H23A
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C14  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  O33 HN32
CONECT      O33    2 N32 HO33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN32    1 N32
CONECT     HO33    1 O33
END   
HET    FBO             62
HETNAM     FBO L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-ly
HETNAM   2 FBO sinamide
FORMUL      FBO    C23 H30 N4 O5

RESIDUE   FBP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FBP             34
HETSYN     FBP BETA-FRUCTOSE-1,6-DIPHOSPHATE; FRUCTOSE-1,6-BISPHOSPHAT
HETSYN   2 FBP E; 1,6-di-O-phosphono-beta-D-fructose; 1,6-di-O-phospho
HETSYN   3 FBP no-D-fructose; 1,6-di-O-phosphono-fructose
HETNAM     FBP 1,6-di-O-phosphono-beta-D-fructofuranose
FORMUL      FBP    C6 H14 O12 P2

RESIDUE   FBQ     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 N1   C5   C28
CONECT      C7     3 C3   C8   F27
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C2   C9  HC01
CONECT      N11    3 C4  H111 H112
CONECT      C12    4 C5   S13 H121 H122
CONECT      S13    2 C12  C14
CONECT      C14    4 S13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C18  C20 HC91
CONECT      C20    3 C15  C19 HC02
CONECT      C21    4 C17  C22  O26  OS6
CONECT      C22    4 C21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      O26    2 C21 HO62
CONECT      F27    1 C7
CONECT      C28    4 C6  H281 H282 H283
CONECT      OS6    2 C21 H6SO
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HC61    1 C16
CONECT     HC81    1 C18
CONECT     HC91    1 C19
CONECT     HC02    1 C20
CONECT     HO62    1 O26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H6SO    1 OS6
END   
HET    FBQ             47
HETSYN     FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHI
HETSYN   2 FBQ OMETHYL)QUINOLINE
HETNAM     FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]
HETNAM   2 FBQ THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
FORMUL      FBQ    C20 H18 F4 N2 O2 S1

RESIDUE   FBR     39
CONECT      C1     4 C2   C8   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   BR7  C8
CONECT      BR7    1 C6
CONECT      C8     3 C1   C6   C9
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12 HO13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C9   C14  C16
CONECT      C16    4 C1   C15 H161 H162
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    FBR             39
HETNAM     FBR (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H
HETNAM   2 FBR -fluoren-3-one
FORMUL      FBR    C17 H19 Br1 O2

RESIDUE   FBS     17
CONECT      C01    3 C02  C06  F11
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  HC6
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C01
CONECT      HC2    1 C02
CONECT      HC3    1 C03
CONECT      HC5    1 C05
CONECT      HC6    1 C06
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBS             17
HETNAM     FBS 4-FLUOROBENZENESULFONAMIDE
FORMUL      FBS    C6 H6 F1 N1 O2 S1

RESIDUE   FBT     17
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  F11
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  F12
CONECT      C06    3 C01  C05  HC6
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C03
CONECT      F12    1 C05
CONECT      HC1    1 C01
CONECT      HC2    1 C02
CONECT      HC6    1 C06
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBT             17
HETNAM     FBT 2,6-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBT    C6 H5 F2 N1 O2 S1

RESIDUE   FBU     17
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  F12
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  F11
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C06
CONECT      F12    1 C02
CONECT      HC1    1 C01
CONECT      HC3    1 C03
CONECT      HC5    1 C05
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBU             17
HETNAM     FBU 3,5-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBU    C6 H5 F2 N1 O2 S1

RESIDUE   FBV     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   N2   O1   O2
CONECT      N2     3 S   H21N H22N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      F      1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    FBV             17
HETNAM     FBV 2-fluorobenzenesulfonamide
FORMUL      FBV    C6 H6 F1 N1 O2 S1

RESIDUE   FBW     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   N2   O1   O2
CONECT      N2     3 S   H21N H22N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      F      1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    FBW             17
HETNAM     FBW 3-fluorobenzenesulfonamide
FORMUL      FBW    C6 H6 F1 N1 O2 S1

RESIDUE   FBX     40
CONECT      C10    3 C12  C14  N5
CONECT      C13    3 C8   C14  H1
CONECT      C15    3 C17  C9   H2
CONECT      C17    3 C15  C19  H3
CONECT      C20    3 N5   O2   O3
CONECT      C21    4 C22  O2   H4   H5
CONECT      C22    4 C21  H6   H7   H8
CONECT      C7     4 C9   N4   H9   H10
CONECT      C8     3 C13  C11  N4
CONECT      C9     3 C15  C7   C16
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C10  C11  N6
CONECT      C14    3 C10  C13  H12
CONECT      C16    3 C9   C18  H13
CONECT      C18    3 C16  C19  H14
CONECT      C19    3 C17  C18  F1
CONECT      F1     1 C19
CONECT      N4     3 C7   C8   H15
CONECT      N5     3 C10  C20  H16
CONECT      N6     3 C12  H17  H18
CONECT      O2     2 C20  C21
CONECT      O3     1 C20
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 N4
CONECT      H16    1 N5
CONECT      H17    1 N6
CONECT      H18    1 N6
END   
HET    FBX             40
HETSYN     FBX Retigabine, Ezogabine
HETNAM     FBX ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl
HETNAM   2 FBX ]carbamate
FORMUL      FBX    C16 H18 F1 N3 O2

RESIDUE   FBY     48
CONECT      C4     3 C5   C3   F1
CONECT      C14    4 C13  C15  H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   C1
CONECT      C11    3 C12  N4   O2
CONECT      C7     3 N1   N2   N3
CONECT      C8     3 C9   N2   H4
CONECT      C9     3 C8   C10  N4
CONECT      C10    3 C9   N3   N5
CONECT      C12    4 C11  N5   C18  H5
CONECT      C13    4 C14  N4   H6   H7
CONECT      N1     3 C6   C7   H8
CONECT      N2     2 C7   C8
CONECT      C3     3 C4   C2   O1
CONECT      N3     2 C7   C10
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C3   C1   F2
CONECT      F1     1 C4
CONECT      O1     2 C3   H10
CONECT      F2     1 C2
CONECT      N4     3 C11  C9   C13
CONECT      N5     3 C10  C12  C17
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    4 N5   H16  H17  H18
CONECT      C18    4 C12  H19  H20  H21
CONECT      O2     1 C11
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N1
CONECT      H9     1 C1
CONECT      H10    1 O1
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
END   
HET    FBY             48
HETNAM     FBY (7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,
HETNAM   2 FBY 8-dimethyl-7,8-dihydropteridin-6(5H)-one
FORMUL      FBY    C18 H21 F2 N5 O2

RESIDUE   FBZ     24
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    1 CAJ
CONECT      OAC    2 CAJ HOAC
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAF  CAK  HAH
CONECT      CAI    4 CAJ  CAL  HAI HAIA
CONECT      CAJ    3 OAB  OAC  CAI
CONECT      CAK    3 CAG  CAH  CAL
CONECT      CAL    4 CAA  CAI  CAK  HAL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
END   
HET    FBZ             24
HETNAM     FBZ (3S)-3-phenylbutanoic acid
FORMUL      FBZ    C10 H12 O2

RESIDUE   FC0     26
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   C1   H
CONECT      C1     3 N    O1   OX0
CONECT      O1     1 C1
CONECT      OX0    2 C1   HX0
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT      HX0    1 OX0
END   
HET    FC0             26
HETNAM     FC0 N-CARBOXY-L-PHENYLALANINE
FORMUL      FC0    C10 H11 N1 O4

RESIDUE   FC1     35
CONECT      O6     2 C2   C11
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C12  H8
CONECT      C9     3 C4   C12  H9
CONECT      C5     3 C2   C10  H5
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 O6   C5   C1
CONECT      C3     3 S7   C8   C1
CONECT      C4     3 C9   C1   H4
CONECT      C10    3 S7   C5   O13
CONECT      C17    4 N16 H171 H172 H173
CONECT      C18    4 N16 H181 H182 H183
CONECT      N16    3 C17  C18  C15
CONECT      C11    4 O6   C14 H111 H112
CONECT      C12    3 C8   C9   H12
CONECT      O13    1 C10
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    FC1             35
HETNAM     FC1 THIOCOUMARIN
FORMUL      FC1    C14 H17 N1 O2 S1

RESIDUE   FC2     22
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C2
CONECT      CL2    1 C5
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    FC2             22
HETNAM     FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID
FORMUL      FC2    C11 H6 Cl2 O3

RESIDUE   FC3     25
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    4 C2   F1   F2   F3
CONECT      F1     1 CL1
CONECT      F2     1 CL1
CONECT      F3     1 CL1
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FC3             25
HETNAM     FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
FORMUL      FC3    C12 H7 F3 O3

RESIDUE   FC4     48
CONECT      C16    3 C17  C15  H1
CONECT      C17    3 C16  C18  H2
CONECT      C18    3 C17  CL   C19
CONECT      CL     1 C18
CONECT      C19    3 C18  C20  H3
CONECT      C20    3 C19  C15  H4
CONECT      C15    3 C16  C20  C13
CONECT      C13    3 C15  N4   C12
CONECT      N4     2 C13  C10
CONECT      C12    3 C13  C14  C11
CONECT      C14    2 C12  N5
CONECT      N5     1 C14
CONECT      C11    3 C12  O4   N3
CONECT      O4     1 C11
CONECT      N3     3 C11  C10  H5
CONECT      C10    3 N4   N3   S2
CONECT      S2     2 C10  C8
CONECT      C9     4 C8   H6   H7   H8
CONECT      C8     4 S2   C9   C7   H9
CONECT      C7     3 C8   N2   O3
CONECT      N2     3 C7   C4   H10
CONECT      C6     3 C5   C1   H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 N2   C5   C3
CONECT      O3     1 C7
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C6   C2   S1
CONECT      S1     4 C1   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   H15  H16
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C19
CONECT      H4     1 C20
CONECT      H5     1 N3
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 N1
CONECT      H16    1 N1
END   
HET    FC4             48
HETNAM     FC4 (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropy
HETNAM   2 FC4 rimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
FORMUL      FC4    C20 H16 Cl1 N5 O4 S2

RESIDUE   FC5     18
CONECT      S1     1 CAF
CONECT      CAF    3 S1   CAI  OAK
CONECT      CAI    3 CAF  CAH  HAI
CONECT      CAH    3 CAI  CAN HAH0
CONECT      CAN    3 CAH  CAM  CAO
CONECT      CAM    3 CAN  CAJ  HAM
CONECT      OAK    2 CAF  CAO
CONECT      CAO    3 CAN  OAK  CAL
CONECT      CAL    3 CAO  CAG  HAL
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ HOAD
CONECT      HAI    1 CAI
CONECT     HAH0    1 CAH
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT     HOAD    1 OAD
END   
HET    FC5             18
HETNAM     FC5 6-hydroxy-2H-chromene-2-thione
FORMUL      FC5    C9 H6 O2 S1

RESIDUE   FC6     13
CONECT      N24    1 C24
CONECT      C24    2 N24  FE2
CONECT      C21    2 FE2  N25
CONECT      N25    1 C21
CONECT      C22    2 FE2  N22
CONECT      N22    1 C22
CONECT      C26    2 FE2  N21
CONECT      N21    1 C26
CONECT      C23    2 FE2  N23
CONECT      N23    1 C23
CONECT      C11    2 FE2  N11
CONECT      N11    1 C11
END   
HET    FC6             13
HETSYN     FC6 FERRI(III)HEXACYANIDE
HETNAM     FC6 HEXACYANOFERRATE(3-)
FORMUL      FC6    C6 Fe1 N6

RESIDUE   FC7     91
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAZ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CBG
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CBG
CONECT      OAA    2 CAB HOAA
CONECT      CAB    4 OAA  CAC  CAZ  HAB
CONECT      CAC    4 CAB  CAD  CAE  HAC
CONECT      CAD    4 CAC  HAD HADA HADB
CONECT      CAE    4 CAC  CAF  CAL  HAE
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  CAL  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  HAK HAKA HAKB
CONECT      CAL    3 CAE  CAH  CAM
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    4 CAM  CAO  CAP  CAY
CONECT      CAO    4 CAN  HAO HAOA HAOB
CONECT      CAP    4 CAN  OAQ  CAT  HAP
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAP  CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  CAY
CONECT      CAV    4 CAU  CAW  CAX  HAV
CONECT      CAW    4 CAV  HAW HAWA HAWB
CONECT      CAX    4 CAV  HAX HAXA HAXB
CONECT      CAY    3 CAN  CAU  CAZ
CONECT      CAZ    4 O1   CAB  CAY  HAZ
CONECT      CBG    4 O4   O6   CBH  CBI
CONECT      CBH    4 CBG  HBH HBHA HBHB
CONECT      CBI    4 CBG  HBI HBIA HBIB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAKB    1 CAK
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
END   
HET    FC7             91
HETSYN     FC7 (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymet
HETSYN   2 FC7 hyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8
HETSYN   3 FC7 ,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':
HETSYN   4 FC7 4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylide
HETSYN   5 FC7 ne)-alpha-D-glucopyranoside
HETNAM     FC7 Fusicoccin A-THF
FORMUL      FC7    C32 H50 O9

RESIDUE   FC8     51
CONECT      C4     3 C5   N2   C19
CONECT      C14    4 C13  C15  H1   H2
CONECT      C5     3 C4   N3   N4
CONECT      C6     3 C11  C7   N3
CONECT      C11    3 C6   C10  H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C11  C9   CL1
CONECT      C12    3 N4   N5   N7
CONECT      C13    4 C14  N5   C18  H7
CONECT      N1     3 C3   C2   C19
CONECT      N2     2 C4   C3
CONECT      C3     3 N1   N2   H8
CONECT      N3     3 C5   C6   H9
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 N1   C1   H13  H14
CONECT      CL1    1 C10
CONECT      N4     2 C5   C12
CONECT      N5     3 C12  C13  H15
CONECT      C15    4 C14  C16  H16  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C13  C17  N6   H22
CONECT      N6     3 C18  H23  H24
CONECT      N7     2 C12  C19
CONECT      C19    3 C4   N1   N7
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C3
CONECT      H9     1 N3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 N5
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    FC8             51
HETNAM     FC8 ~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlor
HETNAM   2 FC8 ophenyl)-9-ethyl-purine-2,6-diamine
FORMUL      FC8    C19 H24 Cl1 N7

RESIDUE   FC9     67
CONECT      C9     3 C10  C8   H1
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C7   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C12  C8   S
CONECT      S      4 C7   O1   O2   N3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N3     3 S    H5   H6
CONECT      N1     3 C10  N2   C5
CONECT      N2     2 N1   N4
CONECT      N4     2 N2   C4
CONECT      C4     3 N4   C5   C1
CONECT      C5     3 N1   C4   H7
CONECT      C1     4 C4   N5   H8   H9
CONECT      N5     3 C1   C6   H10
CONECT      C6     3 N5   S7   N8
CONECT      S7     1 C6
CONECT      N8     3 C6   C13  H11
CONECT      C13    3 N8   C14  C18
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C3
CONECT      C17    3 C16  C18  C2
CONECT      C18    3 C13  C17  H14
CONECT      C3     3 C16  C19  C23
CONECT      C19    3 C3   C20  C30
CONECT      C20    3 C19  O21  C21
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C3   C22  C24
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C27  O3
CONECT      C27    3 C22  C26  H17
CONECT      O3     2 C26  H18
CONECT      C21    3 C20  C28  H19
CONECT      C28    3 C21  C29  O4
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C19  C29  H21
CONECT      O4     1 C28
CONECT      C2     3 C17  O5   O6
CONECT      O5     1 C2
CONECT      O6     2 C2   H23
CONECT      H1     1 C9
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C8
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H7     1 C5
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N5
CONECT      H11    1 N8
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H19    1 C21
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H23    1 O6
CONECT      H18    1 O3
END   
HET    FC9             67
HETNAM     FC9 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoy
HETNAM   2 FC9 lphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)ami
HETNAM   3 FC9 no]benzoic acid
FORMUL      FC9    C30 H22 N6 O7 S2

RESIDUE   FCA     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FCA             23
HETSYN     FCA alpha-D-fucose; 6-deoxy-alpha-D-galactopyranose; D-fuco
HETSYN   2 FCA se; fucose
HETNAM     FCA alpha-D-fucopyranose
FORMUL      FCA    C6 H12 O5

RESIDUE   FCB     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FCB             23
HETSYN     FCB beta-D-fucose; 6-deoxy-beta-D-galactopyranose; D-fucose
HETSYN   2 FCB ; fucose
HETNAM     FCB beta-D-fucopyranose
FORMUL      FCB    C6 H12 O5

RESIDUE   FCC     51
CONECT      C10    3 C06  C14  N02
CONECT      C13    3 C21  C08  C19
CONECT      C15    3 C22  C23  N02
CONECT      C17    3 C14  C16  H1
CONECT      C20    3 C26  C12  H2
CONECT      C21    3 C13  C27  H3
CONECT      C22    3 C15  C28  H4
CONECT      C24    3 C18  N03  H5
CONECT      C26    3 C20  N03  H6
CONECT      C28    3 C22  C30  H7
CONECT      C05    4 C06  C07  C08  C09
CONECT      C06    3 C10  C05  C11
CONECT      C07    4 C05  C12  H8   H9
CONECT      C08    4 C13  C05  H10  H11
CONECT      C09    3 C05  N02  O01
CONECT      C11    3 C06  C16  H12
CONECT      C12    3 C20  C07  C18
CONECT      C14    3 C10  C17  H13
CONECT      C16    3 C17  C11  H14
CONECT      C18    3 C24  C12  H15
CONECT      C19    3 C13  C25  H16
CONECT      C23    3 C15  C29  H17
CONECT      C25    3 C19  N04  H18
CONECT      C27    3 C21  N04  H19
CONECT      C29    3 C23  C30  H20
CONECT      C30    3 C28  C29  H21
CONECT      N02    3 C10  C15  C09
CONECT      N03    2 C24  C26
CONECT      N04    2 C25  C27
CONECT      O01    1 C09
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 C08
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C29
CONECT      H21    1 C30
END   
HET    FCC             51
HETSYN     FCC Linopirdine
HETNAM     FCC 1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one
FORMUL      FCC    C26 H21 N3 O1

RESIDUE   FCD     22
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL2
CONECT      CL2    1 C6
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    FCD             22
HETNAM     FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID
FORMUL      FCD    C11 H7 Cl1 O3

RESIDUE   FCE     91
CONECT      C1     3 O1   N7   C10
CONECT      N1     3 C4   C10  H1
CONECT      O1     1 C1
CONECT      C2     3 O2   N9   C11
CONECT      N2     3 C5   C11  H2
CONECT      O2     1 C2
CONECT      C3     3 O3   N5   C36
CONECT      N3     3 C7   C13  H4
CONECT      O3     2 C3   FE
CONECT      C4     3 N1   O4   C13
CONECT      N4     3 C8   C16  H5
CONECT      O4     1 C4
CONECT      C5     3 N2   O5   C14
CONECT      N5     3 C3   O10  C30
CONECT      O5     1 C5
CONECT      C6     3 N6   O6   C35
CONECT      N6     3 C6   O11  C32
CONECT      O6     2 C6   FE
CONECT      C7     3 N3   O7   C16
CONECT      N7     3 C1   C14  H7
CONECT      O7     1 C7
CONECT      C8     3 N4   C17  O17
CONECT      N8     3 C9   O14  C34
CONECT      O8     2 C9   FE
CONECT      C9     3 N8   O8   C37
CONECT      N9     3 C2   C17  H9
CONECT      C10    4 C1   N1   C18  H10
CONECT      O10    2 N5   FE
CONECT      C11    4 C2   N2   H11  H12
CONECT      O11    2 N6   FE
CONECT      C13    4 N3   C4   C21  H13
CONECT      C14    4 C5   N7   H14  H15
CONECT      O14    2 N8   FE
CONECT      C16    4 N4   C7   C24  H16
CONECT      C17    4 C8   N9   H17  H18
CONECT      O17    1 C8
CONECT      C18    4 C10  C25  H19  H20
CONECT      C21    4 C13  C27  H21  H22
CONECT      C24    4 C16  C29  H23  H24
CONECT      C25    4 C18  C30  H25  H26
CONECT      C27    4 C21  C32  H27  H28
CONECT      C29    4 C24  C34  H29  H30
CONECT      C30    4 N5   C25  H31  H32
CONECT      C32    4 N6   C27  H33  H34
CONECT      C34    4 N8   C29  H35  H36
CONECT      C35    4 C6   H37  H38  H39
CONECT      C36    4 C3   H40  H41  H42
CONECT      C37    4 C9   H43  H44  H45
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H4     1 N3
CONECT      H5     1 N4
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C37
END   
HET    FCE             91
HETNAM     FCE FERRICHROME
FORMUL      FCE    C27 H42 Fe1 N9 O12

RESIDUE   FCF     39
CONECT      O40    2 C38 HO40
CONECT      C38    3 O40  O39  C5
CONECT      O39    1 C38
CONECT      C5     3 C38  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C17
CONECT      C2     3 C1   C3   H2
CONECT      C17    3 C3   N18  H17
CONECT      N18    2 C17  O21
CONECT      O21    2 N18  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O27  H23 H23A
CONECT      O27    2 C23  N31
CONECT      N31    2 O27  C30
CONECT      C30    3 N31  C16  H30
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12  H13
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT     HO40    1 O40
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H30    1 C30
CONECT     HN13    1 N13
CONECT      H13    1 N11
CONECT      H15    1 C15
END   
HET    FCF             39
HETNAM     FCF 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y
HETNAM   2 FCF l)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
FORMUL      FCF    C15 H14 N4 O6

RESIDUE   FCG    100
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H5
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H7
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B H111
CONECT      O2B    2 C2B H122
CONECT      C3B    4 C4B  C2B  O3B  H15
CONECT      O3B    2 C3B  H16
CONECT      O3P    2 PA   P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H3
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C10  C9A
CONECT      C10    4 N10  N1   C4X  H10
CONECT      N1     3 C10  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C4X  H4
CONECT      O4     2 C4   HO4
CONECT      C4X    4 C10  C4   N5   C11
CONECT      N5     3 C4X  C5X  C13
CONECT      C9A    3 N10  C5X  C9
CONECT      C5X    3 N5   C9A  C6
CONECT      C9     3 C9A  C8   H9
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C11    4 C4X  C12 H141 H112
CONECT      C12    4 C11  C13 H121 H142
CONECT      C13    4 N5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C8     3 C9   C7   C8M
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H5     1 C4B
CONECT      H1'    1 C1B
CONECT      H7     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT     H111    1 C2B
CONECT     H122    1 O2B
CONECT      H15    1 C3B
CONECT      H16    1 O3B
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3     1 O4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H141    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
END   
HET    FCG            100
HETNAM     FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FL
HETNAM   2 FCG AVIN-ADENINE DINUCLEOTIDE
FORMUL      FCG    C30 H43 N9 O16 P2

RESIDUE   FCH     48
CONECT      C11    4 C15  C18  H11 H11A
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C11  C13  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C11  C20  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  C18  H20 H20A
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FCH             48
HETNAM     FCH (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbut
HETNAM   2 FCH an-2-ol
FORMUL      FCH    C17 H28 N2 O1

RESIDUE   FCI     95
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 C36  N5   O3
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 C35  N6   O6
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 C37  N8   O8
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   C38  N2   H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H141 H142
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H171 H172
CONECT      C18    4 C10  C25 H181 H182
CONECT      C21    4 C13  C27 H211 H212
CONECT      C24    4 C16  C29 H241 H242
CONECT      C25    4 C18  C30 H251 H252
CONECT      C27    4 C21  C32 H271 H272
CONECT      C29    4 C24  C34 H291 H292
CONECT      C30    4 C25  N5  H301 H302
CONECT      C32    4 C27  N6  H321 H322
CONECT      C34    4 C29  N8  H341 H342
CONECT      C35    4 C6  H351 H352 H353
CONECT      C36    4 C3  H361 H362 H363
CONECT      C37    4 C9  H371 H372 H373
CONECT      C38    4 C11  O18 H381 H382
CONECT      N1     3 C4   C10  HN1
CONECT      N2     3 C5   C11  HN2
CONECT      N3     3 C7   C13  HN3
CONECT      N4     3 C8   C16  HN4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  HN7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  HN9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   FE
CONECT      O7     1 C7
CONECT      O8     2 C9   FE
CONECT      O10    2 FE   N5
CONECT      O11    2 FE   N6
CONECT      O14    2 FE   N8
CONECT      O17    1 C8
CONECT      O18    2 C38  H18
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H18    1 O18
END   
HET    FCI             95
HETNAM     FCI FERRICROCIN-IRON
FORMUL      FCI    C28 H44 Fe1 N9 O13

RESIDUE   FCJ     48
CONECT      C8     3 N9   N7   H1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   H2
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O2B  O1B  C3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H3
CONECT      C3B    4 PB   PG   H4   H5
CONECT      PG     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H6
CONECT      O2G    2 PG   H7
CONECT      O3G    1 PG
CONECT      C5'    4 O5'  C4'  H8   H9
CONECT      C4'    4 C5'  O4'  C3'  H10
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H11
CONECT      N9     3 C8   C1'  C4
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H13  H14
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C8   C5
CONECT      C2'    4 C1'  C3'  H15  H16
CONECT      C3'    4 C4'  C2'  O3'  H17
CONECT      O3'    2 C3'  H18
CONECT      H1     1 C8
xxCONECT      H2     1 O1A
xxCONECT      H3     1 O1B
CONECT      H4     1 C3B
CONECT      H5     1 C3B
xxCONECT      H6     1 O1G
xxCONECT      H7     1 O2G
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 C1'
CONECT      H12    1 C2
CONECT      H13    1 N6
CONECT      H14    1 N6
CONECT      H15    1 C2'
CONECT      H16    1 C2'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
END   
HET    FCJ             48
HETNAM     FCJ 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl
HETNAM   2 FCJ )phosphoryl]oxy}phosphoryl]adenosine
FORMUL      FCJ    C11 H18 N5 O11 P3

RESIDUE   FCK     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C38
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N18  C22  H7   H7A
CONECT      O39    1 C38
CONECT      C38    3 C5   O39  O40
CONECT      O40    2 C38 HO40
CONECT      C17    4 C3   N18  H17 H17A
CONECT      N18    3 C7   C17 HN18
CONECT      C22    4 C7   C23  H22 H22A
CONECT      C23    4 C22  O27  H23 H23A
CONECT      O27    2 C23  N31
CONECT      N31    2 O27  C30
CONECT      C30    3 N31  C16  H30
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12 H171
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO40    1 O40
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN13    1 N13
CONECT      H30    1 C30
CONECT     H171    1 N11
CONECT      H15    1 C15
END   
HET    FCK             43
HETNAM     FCK 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4
HETNAM   2 FCK -yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic a
HETNAM   3 FCK cid
FORMUL      FCK    C16 H18 N4 O5

RESIDUE   FCL     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CL1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CL1    1 CE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FCL             23
HETNAM     FCL 3-CHLORO-L-PHENYLALANINE
FORMUL      FCL    C9 H10 Cl1 N1 O2

RESIDUE   FCM     65
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     4 C4   C6   C9   C19
CONECT      C6     3 C1   C5   O14
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  C21
CONECT      C11    3 C10  C12  O35
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C9   C12  O20
CONECT      O14    1 C6
CONECT      C15    3 C1   C16  O17
CONECT      C16    4 C15  H5   H6   H7
CONECT      O17    1 C15
CONECT      O18    2 C2   H8
CONECT      C19    4 C5   H9   H10  H11
CONECT      O20    2 C13  H12
CONECT      C21    3 C10  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H13
CONECT      C24    4 N23  C25  H14  H15
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C37
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  F38
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C34
CONECT      C31    3 C29  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C30  C33  H20
CONECT      O35    2 C11  C36
CONECT      C36    4 O35  H21  H22  H23
CONECT      C37    4 C26  C39  H24  H25
CONECT      F38    1 C28
CONECT      C39    4 C37  H26  H27  H28
CONECT      H2     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 O18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 O20
CONECT      H13    1 N23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H28    1 C39
END   
HET    FCM             65
HETNAM     FCM (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)meth
HETNAM   2 FCM yl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydr
HETNAM   3 FCM odibenzo[b,d]furan-4-carboxamide
FORMUL      FCM    C30 H26 F1 N1 O7

RESIDUE   FCN     15
CONECT      C1     4 C2   O    P    H1
CONECT      C2     4 C1   C3   O    H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FCN             15
HETSYN     FCN 1,2-EPOXYPROPYLPHOSPHONIC ACID
HETNAM     FCN FOSFOMYCIN
FORMUL      FCN    C3 H7 O4 P1

RESIDUE   FCO      7
CONECT      FE     3 C1   C2   C3
CONECT      C1     2 FE   N1
CONECT      N1     1 C1
CONECT      C2     2 FE   N2
CONECT      N2     1 C2
CONECT      C3     2 FE   O3
CONECT      O3     1 C3
END   
HET    FCO              7
HETNAM     FCO CARBONMONOXIDE-(DICYANO) IRON
FORMUL      FCO    C3 Fe1 N2 O1

RESIDUE   FCP     53
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 N2   N6   HL
CONECT      C5     3 C4   N6   N16
CONECT      C4     3 C5   C3   HB
CONECT      C3     3 C4   N2   N7
CONECT      C17    3 C22  C18  N16
CONECT      C18    3 C17  C19  HE
CONECT      C19    3 C18  C20  HF
CONECT      C20    3 C19  C21  O23
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   HD
CONECT      N16    3 C5   C17  HC
CONECT      C21    3 C22  C20  HA
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25  HA1  HB2
CONECT      C11    3 C10  C12  HH
CONECT      C10    3 C11  C9   HI
CONECT      C9     3 C10  C8   F14
CONECT      C8     3 N7   C9   C13
CONECT      C12    3 C11  C13  HJ
CONECT      C13    3 C8   C12  F15
CONECT      F14    1 C9
CONECT      F15    1 C13
CONECT      C25    4 C24  C26  O30  HG
CONECT      C26    4 C25  N27  HB1  HC2
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27  HC1  HD2  HE3
CONECT      C29    4 N27  HD1  HE2  HF3
CONECT      O30    2 C25  HK
CONECT      H22    1 C22
CONECT      HL     1 C1
CONECT      HB     1 C4
CONECT      HE     1 C18
CONECT      HF     1 C19
CONECT      HD     1 N7
CONECT      HC     1 N16
CONECT      HA     1 C21
CONECT      HA1    1 C24
CONECT      HB2    1 C24
CONECT      HH     1 C11
CONECT      HI     1 C10
CONECT      HJ     1 C12
CONECT      HG     1 C25
CONECT      HB1    1 C26
CONECT      HC2    1 C26
CONECT      HC1    1 C28
CONECT      HD2    1 C28
CONECT      HE3    1 C28
CONECT      HD1    1 C29
CONECT      HE2    1 C29
CONECT      HF3    1 C29
CONECT      HK     1 O30
END   
HET    FCP             53
HETNAM     FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL
HETNAM   2 FCP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FCP    C21 H23 F2 N5 O2

RESIDUE   FCQ     55
CONECT      C4     3 C6   N1   C2
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C6   C10  N2
CONECT      C6     3 C4   C5   N3
CONECT      C11    4 C12  N6   H2   H3
CONECT      C7     3 N3   S1   N5
CONECT      C8     4 C9   S1   H4   H5
CONECT      C9     4 C8   N4   H6   H7
CONECT      C10    3 C5   N5   N6
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C14  C12  H8
CONECT      N1     3 C4   N2   H9
CONECT      N2     2 C5   N1
CONECT      C3     4 C2   H10  H11  H12
CONECT      N3     2 C6   C7
CONECT      C1     4 C2   H13  H14  H15
CONECT      C2     4 C4   C3   C1   H16
CONECT      S1     2 C7   C8
CONECT      N4     3 C9   H17  H18
CONECT      N5     2 C7   C10
CONECT      N6     3 C11  C10  H20
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C12  C16  H22
CONECT      C18    3 C15  N7   C22
CONECT      N7     2 C18  C19
CONECT      C19    3 N7   C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C20  C22  H25
CONECT      C22    3 C18  C21  H26
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 N4
CONECT      H18    1 N4
CONECT      H20    1 N6
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
END   
HET    FCQ             55
HETNAM     FCQ 5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridi
HETNAM   2 FCQ n-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-a
HETNAM   3 FCQ mine
FORMUL      FCQ    C22 H25 N7 S1

RESIDUE   FCR     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   F1   F2   F3
CONECT      O4     2 C4   H4
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
END   
HET    FCR             16
HETNAM     FCR ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL
FORMUL      FCR    C7 H5 F3 O1

RESIDUE   FCS     53
CONECT      N2     2 C1   C2
CONECT      C3     3 C4   C2   N3
CONECT      C4     3 C3   N1   N4
CONECT      C5     3 C6   N3   O1
CONECT      C6     4 C5   C15  N4   H1
CONECT      C7     4 C8   N3   H2   H3
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   H4
CONECT      C10    4 C11  N4   H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  C14  H9
CONECT      C15    4 C6   H10  H11  H12
CONECT      C16    3 C17  C21  N5
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  F2
CONECT      C19    3 C18  C20  O2
CONECT      C20    3 C19  C21  F1
CONECT      C21    3 C16  C20  H14
CONECT      N1     2 C4   C1
CONECT      C1     3 N2   N1   N5
CONECT      C2     3 N2   C3   H15
CONECT      N3     3 C3   C5   C7
CONECT      N4     3 C4   C6   C10
CONECT      O1     1 C5
CONECT      C13    4 C12  H16  H17  H18
CONECT      C14    4 C12  H19  H20  H21
CONECT      N5     3 C16  C1   H22
CONECT      F1     1 C20
CONECT      F2     1 C18
CONECT      O2     2 C19  H23
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C2
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 N5
CONECT      H23    1 O2
END   
HET    FCS             53
HETNAM     FCS (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8
HETNAM   2 FCS -(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin
HETNAM   3 FCS -6(5H)-one
FORMUL      FCS    C21 H23 F2 N5 O2

RESIDUE   FCT     65
CONECT      C1A    4 C2A  O4   O5A  H1A
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O4     2 C1A  HO4
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      F2A    1 C2A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HOB6
CONECT      C2C    4 C3C  C1C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C5C  C1C
CONECT      O6C    2 C6C HOC6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HO4    1 O4
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H1B    1 C1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1C    1 C1C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    FCT             65
HETNAM     FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE
FORMUL      FCT    C18 H31 F1 O15

RESIDUE   FCU     59
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N13
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  C12
CONECT      C08    4 C07  F09  F10  F11
CONECT      F09    1 C08
CONECT      F10    1 C08
CONECT      F11    1 C08
CONECT      C12    3 C03  C07  H4
CONECT      N13    3 C02  C14  C40
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C14  C18  H8
CONECT      C20    4 C15  C21  N29  C40
CONECT      C21    3 C20  N22  O28
CONECT      N22    3 C21  C23  H9
CONECT      C23    3 N22  N24  N27
CONECT      N24    3 C23  N25  H10
CONECT      N25    2 N24  N26
CONECT      N26    2 N25  N27
CONECT      N27    2 C23  N26
CONECT      O28    1 C21
CONECT      N29    3 C20  C30  H11
CONECT      C30    3 N29  N31  O39
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  H12
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H13
CONECT      C35    3 C34  C36  H14
CONECT      C36    3 C35  C37  H15
CONECT      C37    3 C36  C38  H16
CONECT      C38    3 C33  C37  H17
CONECT      O39    1 C30
CONECT      C40    4 N13  C20  H18  H19
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N22
CONECT      H10    1 N24
CONECT      H11    1 N29
CONECT      H12    1 C32
CONECT      H13    1 C34
CONECT      H14    1 C35
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C38
CONECT      H18    1 C40
CONECT      H19    1 C40
END   
HET    FCU             59
HETNAM     FCU (3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-
HETNAM   2 FCU tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihyd
HETNAM   3 FCU ro-1H-indole-3-carboxamide
FORMUL      FCU    C26 H19 F3 N8 O3

RESIDUE   FCV     40
CONECT      C10    3 C11  C09  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  N13  H3
CONECT      C14    3 C04  N16  O15
CONECT      C21    3 C22  C26  S18
CONECT      C22    3 C21  C23  H4
CONECT      C02    3 C03  C07  F01
CONECT      C03    3 C02  C04  H5
CONECT      C04    3 C14  C03  C05
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C05  C07  C08
CONECT      C07    3 C02  C06  H7
CONECT      C08    3 C06  C09  N13
CONECT      C09    3 C10  C08  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  C25  H10
CONECT      C25    3 C24  C26  H11
CONECT      C26    3 C21  C25  F27
CONECT      F01    1 C02
CONECT      F27    1 C26
CONECT      N13    2 C12  C08
CONECT      N16    3 C14  N17  H12
CONECT      N17    3 N16  S18  H13
CONECT      O15    1 C14
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      S18    4 C21  N17  O19  O20
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C22
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 N16
CONECT      H13    1 N17
END   
HET    FCV             40
HETNAM     FCV 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)
HETNAM   2 FCV benzohydrazide
FORMUL      FCV    C18 H13 F2 N3 O3 S1

RESIDUE   FCW     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N16
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C7   C11  H12 H12A
CONECT      C13    4 C4   C14  H13 H13A
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C3   C14 HN16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN16    1 N16
END   
HET    FCW             33
HETNAM     FCW 5-cyclohexyl-1,3-dihydroindol-2-one
FORMUL      FCW    C14 H17 N1 O1

RESIDUE   FCX     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  F1   C2   H1
CONECT      F1     1 C1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    FCX             89
HETNAM     FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX
FORMUL      FCX    C23 H37 F1 N7 O18 P3

RESIDUE   FCY     14
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    FCY             14
HETNAM     FCY FREE CYSTEINE
FORMUL      FCY    C3 H7 N1 O2 S1

RESIDUE   FCZ     41
CONECT      C4     3 C6   C3   H1
CONECT      C5     3 C6   C1   O9
CONECT      C6     3 C4   C5   N7
CONECT      C8     3 N7   O9   N11
CONECT      C10    3 C15  C3   N13
CONECT      C14    3 C15  N12  N19
CONECT      C15    3 C10  C14  C16
CONECT      C1     3 C5   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C10  C2
CONECT      N7     2 C6   C8
CONECT      O9     2 C5   C8
CONECT      N11    3 C8   H4   H5
CONECT      N12    3 C14  N13  C20
CONECT      N13    2 C10  N12
CONECT      C16    3 C15  N17  C23
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  N24
CONECT      N19    2 C14  C18
CONECT      C20    4 N12  C21  C22  H6
CONECT      C21    4 C20  H7   H8   H9
CONECT      C22    4 C20  H10  H11  H12
CONECT      C23    4 C16  H13  H14  H15
CONECT      N24    3 C18  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N11
CONECT      H5     1 N11
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 N24
CONECT      H17    1 N24
END   
HET    FCZ             41
HETNAM     FCZ 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrim
HETNAM   2 FCZ idin-3-yl)-1,3-benzoxazol-2-amine
FORMUL      FCZ    C16 H17 N7 O1

RESIDUE   FD1     64
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72  C91 H711
CONECT      C72    4 C71  C40 H721 H722
CONECT      C74    4 C75  C40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      C40    4 C72  C74 H401 H402
CONECT      C91    3 C71  O92  O93
CONECT      O92    2 C91 H921
CONECT      O93    1 C91
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H921    1 O92
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD1             64
HETNAM     FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANI
HETNAM   2 FD1 NYL)-D-PIPECOLINIC ACID
FORMUL      FD1    C26 H28 N4 O5 S1

RESIDUE   FD2     67
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  C40 H721 H722
CONECT      C74    4 C75  C40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      C40    4 C72  C74  C48 H401
CONECT      C48    3 C40  O49  O55
CONECT      O49    1 C48
CONECT      O55    2 C48  C99
CONECT      C99    4 O55 H991 H992 H993
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 C40
CONECT     H991    1 C99
CONECT     H992    1 C99
CONECT     H993    1 C99
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD2             67
HETNAM     FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN
HETNAM   2 FD2 YL)ISOPIPECOLINIC ACID METHYL ESTER
FORMUL      FD2    C27 H30 N4 O5 S1

RESIDUE   FD3     60
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  N40 H721 H722
CONECT      C74    4 C75  N40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      N40    3 C72  C74 H401
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 N40
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD3             60
HETNAM     FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE 
HETNAM   2 FD3 PIPERAZIDE
FORMUL      FD3    C24 H27 N5 O3 S1

RESIDUE   FD4     65
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  N40 H721 H722
CONECT      C74    4 C75  N40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      N40    3 C72  C74  C48
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT      C48    3 N40  O49  C55
CONECT      O49    1 C48
CONECT      C55    4 C48 H551 H552 H553
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    FD4             65
HETNAM     FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN
HETNAM   2 FD4 YL)-4-ACETYL-PIPERAZINE
FORMUL      FD4    C26 H29 N5 O4 S1

RESIDUE   FD5    131
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   OA1
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     2 C4A  C5A
CONECT      C6     3 C7   C5A  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      C01    3 CAA  CAC  SAK
CONECT      C1'    4 N10  C2'  H11  H12
CONECT      C10    3 N1   N10  C4A
CONECT      N10    3 C1'  C10  C9A
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H21
CONECT      O2'    2 C2'  H20
CONECT      O2P    2 P    H2P
CONECT      C3'    4 C2'  O3'  C4'  H31
CONECT      O3'    2 C3'  H30
CONECT      O3P    2 P    H3P
CONECT      C4'    4 C3'  O4'  C5'  H41
CONECT      O4'    2 C4'  H40
CONECT      C4A    3 C4   N5   C10
CONECT      C5'    4 C4'  O5'  H51  H52
CONECT      O5'    2 P    C5'
CONECT      C5A    3 N5   C6   C9A
CONECT      C7M    4 C7   H71  H72  H73
CONECT      C8M    4 C8   H81  H82  H83
CONECT      C9A    3 C9   N10  C5A
CONECT      CA1    4 OA1  CBM  HA1  HA2
CONECT      OA1    2 N3   CA1
CONECT      CAA    3 C01  CAF  HAA
CONECT      CAC    3 C01  CAD  NAN
CONECT      CAD    3 CAC  CAE  OAX
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  NAP
CONECT      CAH    3 CAG  CAI  NAM
CONECT      CAI    3 CAH  CAJ  SAL
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      SAK    4 C01  OAO  OAP  OAQ
CONECT      SAL    4 CAI  OAR  OAS  OAT
CONECT      NAM    3 CAH  NAV HNAM
CONECT      NAN    3 CAC  NAU HNAN
CONECT      OAO    2 SAK HOAO
CONECT      NAP    3 CAG HNAP HNAA
CONECT      OAP    2 SAK HOAP
CONECT      OAQ    2 SAK HOAQ
CONECT      OAR    2 SAL HOAR
CONECT      OAS    2 SAL HOAS
CONECT      OAT    2 SAL HOAT
CONECT      NAU    3 NAN  CAX HNAU
CONECT      NAV    3 NAM  CAW HNAV
CONECT      CAW    3 NAV  CAY  CBC
CONECT      CAX    3 NAU  CBD  CBH
CONECT      OAX    2 CAD HOAX
CONECT      CAY    3 CAW  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  SBI
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CAW  CBB  HBC
CONECT      CBD    3 CAX  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  SBJ
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CAX  CBG  HBH
CONECT      SBI    4 CBA  OBK  OBL  CBM
CONECT      SBJ    4 CBF  OBN  OBO  CBP
CONECT      OBK    2 SBI HOBK
CONECT      OBL    2 SBI HOBL
CONECT      CBM    4 CA1  SBI  HBM HBMA
CONECT      OBN    2 SBJ HOBN
CONECT      OBO    2 SBJ HOBO
CONECT      CBP    4 SBJ  HBP HBPA HBPB
CONECT      HAA    1 CAA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HAJ    1 CAJ
CONECT     HOBK    1 OBK
CONECT     HOBL    1 OBL
CONECT     HNAM    1 NAM
CONECT      HBM    1 CBM
CONECT      HA1    1 CA1
CONECT     HBMA    1 CBM
CONECT     HNAN    1 NAN
CONECT     HOBN    1 OBN
CONECT     HOAO    1 OAO
CONECT     HOBO    1 OBO
CONECT     HOAP    1 OAP
CONECT      HBP    1 CBP
CONECT     HNAP    1 NAP
CONECT     HBPA    1 CBP
CONECT     HNAA    1 NAP
CONECT     HBPB    1 CBP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAT    1 OAT
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT     HOAX    1 OAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H21    1 C2'
CONECT      H31    1 C3'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H20    1 O2'
CONECT      H30    1 O3'
CONECT      H40    1 O4'
CONECT      H41    1 C4'
CONECT      H71    1 C7M
CONECT      H72    1 C7M
CONECT      H73    1 C7M
CONECT      H81    1 C8M
CONECT      H82    1 C8M
CONECT      H83    1 C8M
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HA2    1 CA1
END   
HET    FD5            131
HETSYN     FD5 FAD DERIVATIVE
HETNAM     FD5 [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)
HETNAM   2 FD5 -$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[
HETNAM   3 FD5 tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazin
HETNAM   4 FD5 yl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-di
HETNAM   5 FD5 methyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,
HETNAM   6 FD5 3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FORMUL      FD5    C42 H54 N9 O21 P1 S4

RESIDUE   FD6     48
CONECT      SAQ    2 CAT  CAS
CONECT      CAR    3 CAE  CAI CLAB
CONECT      NAY    3 CAV  CAU  CAO
CONECT      CAE    3 CAR  CAH  HAE
CONECT      NAX    3 NAP  CAN  CAM
CONECT      CAH    3 CAE  CAT  HAH
CONECT      NAP    3 NAX  CAJ  HAP
CONECT      NAW    3 CAL  CAK  CAA
CONECT      CAT    3 SAQ  CAH  CAV
CONECT      CAV    3 NAY  CAT  CAI
CONECT      CAI    3 CAR  CAV  HAI
CONECT      CAS    3 SAQ  CAF  CAU
CONECT      CAF    3 CAS  CAC  HAF
CONECT      CAC    3 CAF  CAD  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT     CLAB    1 CAR
CONECT      CAG    3 CAD  CAU  HAG
CONECT      CAU    3 NAY  CAS  CAG
CONECT      CAO    4 NAY  CAJ HAO1 HAO2
CONECT      CAJ    4 NAP  CAO HAJ1 HAJ2
CONECT      CAN    4 NAX  CAL HAN1 HAN2
CONECT      CAL    4 NAW  CAN HAL1 HAL2
CONECT      CAK    4 NAW  CAM HAK1 HAK2
CONECT      CAM    4 NAX  CAK HAM1 HAM2
CONECT      CAA    4 NAW HAA1 HAA2 HAA3
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
END   
HET    FD6             48
HETSYN     FD6 FD16
HETNAM     FD6 N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-pip
HETNAM   2 FD6 erazin-1-amine
FORMUL      FD6    C19 H23 Cl1 N4 S1

RESIDUE   FD7     41
CONECT      C10    3 C03  C07  N11
CONECT      C12    3 N11  N13  O19
CONECT      C14    3 N13  N15  N18
CONECT      C16    4 C17  N15  H1   H2
CONECT      C17    4 C16  H3   H4   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  H9   H10
CONECT      C03    3 C10  C02  C04
CONECT      C04    3 C03  C05  H11
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C05  C07  H13
CONECT      C07    3 C10  C06  C08
CONECT      C08    4 C07  C09  H14  H15
CONECT      C09    4 C08  H16  H17  H18
CONECT      N11    3 C10  C12  H19
CONECT      N13    3 C12  C14  H20
CONECT      N15    3 C14  C16  H21
CONECT      N18    2 C14  H22
CONECT      O19    1 C12
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C04
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 N11
CONECT      H20    1 N13
CONECT      H21    1 N15
CONECT      H22    1 N18
END   
HET    FD7             41
HETNAM     FD7 N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
FORMUL      FD7    C14 H22 N4 O1

RESIDUE   FD8     40
CONECT      N      3 C8   C9   HN
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      O2     2 C13  C15
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C16
CONECT      C5     3 C4   C6   H5
CONECT      F5     1 C17
CONECT      C6     3 C5   C7   H6
CONECT      F6     1 C18
CONECT      C7     3 C2   C6   H7
CONECT      F7     1 C19
CONECT      C8     3 N    O1   C3
CONECT      F8     1 C20
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O2   C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 F4   C15  C17
CONECT      C17    3 F5   C16  C18
CONECT      C18    3 F6   C17  C19
CONECT      C19    3 F7   C18  C20
CONECT      C20    3 F8   C15  C19
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    FD8             40
HETNAM     FD8 N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)ben
HETNAM   2 FD8 zamide
FORMUL      FD8    C20 H9 F8 N1 O2

RESIDUE   FD9     59
CONECT      N4     1 C25
CONECT      C25    2 N4   C7
CONECT      C7     3 C25  C6   C8
CONECT      C6     3 C7   N1   H6
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  O1
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  N1
CONECT      N1     3 C6   C9   C5
CONECT      C5     4 N1   C2  H51C H52C
CONECT      C2     3 C5   C3   C1
CONECT      C3     3 C2   C4   O
CONECT      C4     4 C3  H41C H42C H43C
CONECT      O      2 C3   N
CONECT      N      2 O    C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      O1     2 C12  C14
CONECT      C14    3 O1   C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  N2
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N2     3 C17  C20  H2
CONECT      C20    3 N2   O2   C21
CONECT      O2     1 C20
CONECT      C21    4 C20  N3   C22  H21
CONECT      N3     3 C21  C24  H3
CONECT      C24    4 N3   C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C21  C23 H221 H222
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H2     1 N2
CONECT      H21    1 C21
CONECT      H3     1 N3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    FD9             59
HETNAM     FD9 (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)met
HETNAM   2 FD9 hyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
FORMUL      FD9    C26 H25 N5 O3

RESIDUE   FDA     88
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  HN5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FDA             88
HETNAM     FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FORMUL      FDA    C27 H35 N9 O15 P2

RESIDUE   FDB     20
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      NAB    3 CAI HNAB HNAA
CONECT      OAC    1 CAJ
CONECT      CAD    3 NAF  CAH  HAD
CONECT      NAE    2 CAI  CAK
CONECT      NAF    3 CAD  CAK HNAF
CONECT      NAG    3 CAI  CAJ HNAG
CONECT      CAH    3 CAA  CAD  CAL
CONECT      CAI    3 NAB  NAE  NAG
CONECT      CAJ    3 OAC  NAG  CAL
CONECT      CAK    3 NAE  NAF  CAL
CONECT      CAL    3 CAH  CAJ  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAD    1 CAD
CONECT     HNAF    1 NAF
CONECT     HNAG    1 NAG
END   
HET    FDB             20
HETNAM     FDB 2-amino-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
FORMUL      FDB    C7 H8 N4 O1

RESIDUE   FDC     50
CONECT      O1     3 FE1  C1   HO1
CONECT      O2     3 FE1  C5   HO2
CONECT      O3     4 FE1  FE2  C9   HO3
CONECT      O4     4 FE1  C3   FE2  HO4
CONECT      O5     3 FE1  C6   HO5
CONECT      O6     1 C5
CONECT      O7     1 C1
CONECT      O8     1 C6
CONECT      C1     4 O1   O7   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O4   C2   C4   C6
CONECT      C4     4 C3   C7   H41  H42
CONECT      C5     4 O2   O6   C8   H5
CONECT      C6     4 O5   O8   C3   H6
CONECT      C7     4 C4   O10  O12  H7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 O3   C8   C10  C11
CONECT      O9     3 FE2  C12  HO9
CONECT      O10    3 FE2  C7  H10O
CONECT      O11    3 FE2  C11 H11O
CONECT      O12    1 C7
CONECT      C10    4 C9   C12 H101 H102
CONECT      C11    4 C9   O11  O13  H11
CONECT      C12    4 O9   C10  O14  H12
CONECT      O13    1 C11
CONECT      O14    1 C12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H11O    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    FDC             50
HETSYN     FDC DINUCLEAR FERRIC CITRATE
HETNAM     FDC IRON(III) DICITRATE
FORMUL      FDC    C12 H22 Fe2 O14

RESIDUE   FDD     73
CONECT      O2D    1 CGD
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    2 CGD  H1D
CONECT      CBD    4 CGD  CAD HBD1 HBD2
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  HHA
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    3 C4C  CMF  C2C
CONECT      CMF    4 C3C HMF1 HMF2 HMF3
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      FE     4 ND   NA   NC   NB
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      NC     3 C4C  FE   C1C
CONECT      C1C    3 C2C  NC   CHC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CME  C2B
CONECT      CME    4 C3B HME1 HME2 HME3
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NB     3 FE   C4B  C1B
CONECT      C1B    3 C2B  NB   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      H1D    1 O1D
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT     HMF1    1 CMF
CONECT     HMF2    1 CMF
CONECT     HMF3    1 CMF
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HHC    1 CHC
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HHB    1 CHB
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
END   
HET    FDD             73
HETNAM     FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
FORMUL      FDD    C32 H32 Fe1 N4 O4 5+

RESIDUE   FDE     67
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  FE
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  CME  C4B
CONECT      CME    4 C3B HME1 HME2 HME3
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  FE
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  CMF  C4C
CONECT      CMF    4 C3C HMF1 HMF2 HMF3
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  FE
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C2D  CAD  C4D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      C4D    3 CHA  C3D  ND
CONECT      ND     3 C1D  C4D  FE
CONECT      FE     4 NA   NB   NC   ND
CONECT      HHA    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT      H2B    1 C2B
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT     HMF1    1 CMF
CONECT     HMF2    1 CMF
CONECT     HMF3    1 CMF
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
END   
HET    FDE             67
HETNAM     FDE FE(III) DEUTEROPORPHYRIN IX
FORMUL      FDE    C30 H28 Fe1 N4 O4

RESIDUE   FDF     52
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 PA   C1
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C2     3 C1   C3   H2
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C3     3 C2   C4   C5
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  F2   H14 H14A
CONECT      C15    4 C13  F1   H15 H15A
CONECT      F1     1 C15
CONECT      F2     1 C14
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H2     1 C2
xxCONECT     HO3B    1 O3B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    FDF             52
HETNAM     FDF (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-
HETNAM   2 FDF 2,6,10-trien-1-yl trihydrogen diphosphate
FORMUL      FDF    C15 H26 F2 O7 P2

RESIDUE   FDG     38
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  F2'  C3'  H2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    FDG             38
HETNAM     FDG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 FDG ofuranosyl)-7,9-dihydro-1H-purine-6,8-dione
FORMUL      FDG    C10 H13 F1 N5 O8 P1

RESIDUE   FDH     38
CONECT      C4     3 C5   N1   CL
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N3   N7
CONECT      N1     2 C4   C2
CONECT      C9     3 C5   C14  N8
CONECT      C10    4 C11  C12  N7   H1
CONECT      C11    4 C10  H2   H3   H4
CONECT      C12    4 C10  H5   H6   H7
CONECT      N3     2 C6   C2
CONECT      C14    3 C9   C16  C18
CONECT      C2     3 N1   N3   N13
CONECT      N7     3 C6   C10  N8
CONECT      N8     2 C9   N7
CONECT      N13    3 C2   H8   H9
CONECT      CL     1 C4
CONECT      C16    3 C14  C20  H10
CONECT      C17    3 C18  C19  H11
CONECT      C18    3 C14  C17  H12
CONECT      C19    3 C17  C20  O23
CONECT      C20    3 C16  C19  N21
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  O23  N24
CONECT      O23    2 C19  C22
CONECT      N24    3 C22  H13  H14
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 N13
CONECT      H9     1 N13
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 N24
CONECT      H14    1 N24
END   
HET    FDH             38
HETNAM     FDH 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]py
HETNAM   2 FDH rimidin-3-yl)-1,3-benzoxazol-2-amine
FORMUL      FDH    C15 H14 Cl1 N7 O1

RESIDUE   FDI     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N32
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O11  O12
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14  C17  C24  H15
CONECT      O16    1 C14
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C24    4 C15  C26 H241 H242
CONECT      C26    4 C24 H261 H262 H263
CONECT      N32    3 C2   C33  H32
CONECT      C33    3 N32  C34  O38
CONECT      C34    4 C33 H341 H342 H343
CONECT      O38    1 C33
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 O11
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H32    1 N32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    FDI             41
HETNAM     FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC A
HETNAM   2 FDI CID
FORMUL      FDI    C15 H20 N2 O4

RESIDUE   FDJ     48
CONECT      C2     3 O2   N1   N3
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H1
CONECT      C7     4 C5   H2   H3   H4
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H5
CONECT      O4     1 C4
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O2B  O1B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      O1A    2 PA   H7
CONECT      O2B    1 PB
CONECT      O1G    2 PG   H8
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      O2A    1 PA
CONECT      O1B    2 PB   H11
CONECT      CL1    1 C3B
CONECT      O2G    2 PG   H12
CONECT      C3'    4 C2'  O3'  C4'  H13
CONECT      O3'    2 C3'  H14
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG   CL1  H15
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H17  H18
CONECT      O5'    2 PA   C5'
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 N3
CONECT      H6     1 C1'
xxCONECT      H7     1 O1A
xxCONECT      H8     1 O1G
CONECT      H9     1 C2'
CONECT      H10    1 C2'
xxCONECT      H11    1 O1B
xxCONECT      H12    1 O2G
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C3B
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
END   
HET    FDJ             48
HETNAM     FDJ 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)p
HETNAM   2 FDJ hosphoryl]oxy}(hydroxy)phosphoryl]thymidine
FORMUL      FDJ    C11 H18 Cl1 N2 O13 P3

RESIDUE   FDK     24
CONECT      OAC    2 CAJ  H1
CONECT      CAJ    4 OAC  CAL  CAH  H2
CONECT      CAL    4 CAJ  OAE  CAK  H3
CONECT      OAE    2 CAL  H4
CONECT      CAK    4 CAL  OAD  CAI  H5
CONECT      OAD    2 CAK  H6
CONECT      CAI    4 CAK  OAB  CAF  H7
CONECT      OAB    2 CAI  H8
CONECT      CAF    3 CAI  CAH  H9
CONECT      CAH    3 CAJ  CAF  CAG
CONECT      CAG    4 CAH  OAA  H10  H11
CONECT      OAA    2 CAG  H12
CONECT      H1     1 OAC
CONECT      H2     1 CAJ
CONECT      H3     1 CAL
CONECT      H4     1 OAE
CONECT      H5     1 CAK
CONECT      H6     1 OAD
CONECT      H7     1 CAI
CONECT      H8     1 OAB
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 OAA
END   
HET    FDK             24
HETNAM     FDK (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-e
HETNAM   2 FDK ne-1,2,3,4-tetrol
FORMUL      FDK    C7 H12 O5

RESIDUE   FDL     48
CONECT      CAL    4 CAD  H1   H2   H3
CONECT      CAD    3 CAL  CAC  CAE
CONECT      CAC    3 CAD  CAB  H4
CONECT      CAB    3 CAC  OAK  OAA
CONECT      OAK    1 CAB
CONECT      OAA    2 CAB  CAF
CONECT      CAF    3 OAA  CAG  CAE
CONECT      CAG    3 CAF  CAJ  H5
CONECT      CAE    3 CAD  CAF  CAH
CONECT      CAH    3 CAE  CAI  H6
CONECT      CAI    3 CAH  CAJ  H7
CONECT      CAJ    3 CAG  CAI  NAM
CONECT      NAM    3 CAJ  C    H8
CONECT      C      3 NAM  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H9
CONECT      N      3 CA   H10  H11
CONECT      CB     4 CA   CAS  H13  H14
CONECT      CAS    4 CB   CAT  H15  H16
CONECT      CAT    4 CAS  CAU  H17  H18
CONECT      CAU    4 CAT  NAV  H19  H20
CONECT      NAV    3 CAU  CAW  H21
CONECT      CAW    3 NAV  OAY  CAX
CONECT      OAY    1 CAW
CONECT      CAX    4 CAW  H22  H23  H24
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAC
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 NAM
CONECT      H9     1 CA
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 NAV
CONECT      H22    1 CAX
CONECT      H23    1 CAX
CONECT      H24    1 CAX
END   
HET    FDL             48
HETNAM     FDL N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysina
HETNAM   2 FDL mide
FORMUL      FDL    C18 H23 N3 O4

RESIDUE   FDM     35
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5  HC61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5  HC71 HC72 HC73
CONECT      O4'    2 C1'  C4'
CONECT      F      1 C3'
CONECT      C1'    4 N1   O4'  C2' H1'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 F    C2'  C4' H3'1
CONECT      C4'    4 O4'  C3'  C5' H4'1
CONECT      O5'    2 C5'  P1
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      P1     4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P1  HP31
CONECT      OP1    1 P1
CONECT      OP3    2 P1  HP21
CONECT     HC61    1 C6
CONECT     HN31    1 N3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HP31    1 OP2
xxCONECT     HP21    1 OP3
END   
HET    FDM             35
HETSYN     FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3,
HETSYN   2 FDM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL
HETSYN   3 FDM ] ESTER
HETNAM     FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE
FORMUL      FDM    C10 H14 F1 N2 O7 P1

RESIDUE   FDN     35
CONECT      F13    1 C13
CONECT      C13    3 F13  C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  F11  C10
CONECT      F11    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C5
CONECT      C5     4 C8   C7   O4   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C6   N1
CONECT      C6     3 C5   N2   O6
CONECT      O6     1 C6
CONECT      N1     3 N2   C21  HN1
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    FDN             35
HETSYN     FDN 5-(2,4-DIFLUORO-PHENYL)-5-METHYL-3-PHENYLAMINO-OXAZOLID
HETSYN   2 FDN INE-2,4-DIONE
HETNAM     FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZ
HETNAM   2 FDN OLIDINE-2,4-DIONE
FORMUL      FDN    C16 H12 F2 N2 O3

RESIDUE   FDP     34
CONECT      P1     4 O1P  O2P  O3P  O2
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 P1   C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FDP             34
HETSYN     FDP FRUCTOSE-2,6-DIPHOSPHATE; 2,6-di-O-phosphono-beta-D-fru
HETSYN   2 FDP ctose; 2,6-di-O-phosphono-D-fructose; 2,6-di-O-phosphon
HETSYN   3 FDP o-fructose
HETNAM     FDP 2,6-di-O-phosphono-beta-D-fructofuranose
FORMUL      FDP    C6 H14 O12 P2

RESIDUE   FDQ     32
CONECT      P1     4 O1P  O2P  O3P  C21
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      C21    4 P1   C2  H211 H212
CONECT      C2     4 C21  C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FDQ             32
HETSYN     FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPH
HETSYN   2 FDQ ATE
HETNAM     FDQ 2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucito
HETNAM   2 FDQ l
FORMUL      FDQ    C6 H14 O10 P2

RESIDUE   FDR     24
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      OAB    1 CAL
CONECT      CAC    4 CAD  CAE  HAC HACA
CONECT      CAD    4 CAC  CAJ  HAD HADA
CONECT      CAE    4 CAC  CAK  HAE HAEA
CONECT      NAF    2 CAI  CAM
CONECT      NAG    3 CAI  CAL HNAG
CONECT      SAH    2 CAJ  CAM
CONECT      CAI    3 CAA  NAF  NAG
CONECT      CAJ    3 CAD  SAH  CAK
CONECT      CAK    3 CAE  CAJ  CAN
CONECT      CAL    3 OAB  NAG  CAN
CONECT      CAM    3 NAF  SAH  CAN
CONECT      CAN    3 CAK  CAL  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HNAG    1 NAG
END   
HET    FDR             24
HETNAM     FDR 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,
HETNAM   2 FDR 3-d]pyrimidin-4-one
FORMUL      FDR    C10 H10 N2 O1 S1

RESIDUE   FDS     39
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
END   
HET    FDS             39
HETNAM     FDS FLUORESCIN
FORMUL      FDS    C20 H14 O5

RESIDUE   FDT     28
CONECT      C1     3 C2   N8   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   O7   H3
CONECT      C5     4 C2   S6   C10  H5
CONECT      S6     2 C5   C11
CONECT      O7     1 C3
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   C11  C12
CONECT      C10    3 C5   C14  N16
CONECT      C11    3 S6   C9   H11
CONECT      C12    3 C9   O13  O15
CONECT      O13    2 C12  H13
CONECT      C14    3 C10  N18  H14
CONECT      O15    1 C12
CONECT      N16    2 C10  N17
CONECT      N17    2 N16  N18
CONECT      N18    3 C14  N17  C19
CONECT      C19    4 N18 H191 H192 H193
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H13    1 O13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    FDT             28
HETSYN     FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1
HETSYN   2 FDT ,4]THIAZEPINE-3-CARBOXYLIC ACID; BRL42715; C6-(N1-METHY
HETSYN   3 FDT L-1,2,3-TRIAZOLYLMETHYLENE)PENEM
HETNAM     FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DI
HETNAM   2 FDT HYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      FDT    C10 H10 N4 O3 S

RESIDUE   FDU     30
CONECT      O01    2 C03  H1
CONECT      C03    4 O01  C06  H2   H3
CONECT      C06    4 C03  O08  C09  H4
CONECT      O08    2 C06  C16
CONECT      C09    4 C06  O11  C13  H5
CONECT      O11    2 C09  H6
CONECT      C13    4 C09  F15  C16  H7
CONECT      F15    1 C13
CONECT      C16    4 O08  C13  N18  H8
CONECT      N18    3 C16  C19  C26
CONECT      C19    3 N18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C23  H9
CONECT      C23    3 N21  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C28
CONECT      C26    3 N18  C25  H10
CONECT      C28    2 C25  C29
CONECT      C29    2 C28  H11
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 O11
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 N21
CONECT      H10    1 C26
CONECT      H11    1 C29
END   
HET    FDU             30
HETSYN     FDU (2'S)-2'-DEOXY-2'-FLUORO-5-ETHYNYLURIDINE
HETNAM     FDU 1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-ethynylp
HETNAM   2 FDU yrimidine-2,4(1H,3H)-dione
FORMUL      FDU    C11 H11 F1 N2 O5

RESIDUE   FDV     51
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H2   H3   H4
CONECT      C6     3 N1   C5   H5
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O2B  O1B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      O1A    2 PA   H7
CONECT      O2B    1 PB
CONECT      O1G    2 PG   H8
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      O2A    1 PA
CONECT      O1B    2 PB   H11
CONECT      C4B    4 C3B  H12  H13  H14
CONECT      O2G    2 PG   H15
CONECT      C3'    4 C2'  O3'  C4'  H16
CONECT      O3'    2 C3'  H17
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG   C4B  H18
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H19
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H20  H21
CONECT      O5'    2 PA   C5'
CONECT      H1     1 N3
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C1'
xxCONECT      H7     1 O1A
xxCONECT      H8     1 O1G
CONECT      H9     1 C2'
CONECT      H10    1 C2'
xxCONECT      H11    1 O1B
CONECT      H12    1 C4B
CONECT      H13    1 C4B
CONECT      H14    1 C4B
xxCONECT      H15    1 O2G
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      H18    1 C3B
CONECT      H19    1 C4'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
END   
HET    FDV             51
HETNAM     FDV 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]ph
HETNAM   2 FDV osphoryl}oxy)phosphoryl]thymidine
FORMUL      FDV    C12 H21 N2 O13 P3

RESIDUE   FDW     40
CONECT      C8     4 N2   C13  C14  H1
CONECT      N2     3 C8   C11  N3
CONECT      C9     3 C1   C27  C31
CONECT      C10    3 C11  C15  C1
CONECT      C11    3 N2   C10  N4
CONECT      N3     2 N2   C1
CONECT      C13    4 C8   H2   H3   H4
CONECT      C14    4 C8   H5   H6   H7
CONECT      C15    3 C10  N6   N7
CONECT      N4     2 C11  C19
CONECT      C1     3 C9   C10  N3
CONECT      C19    3 N4   N6   N8
CONECT      N6     2 C15  C19
CONECT      N7     3 C15  H8   H9
CONECT      N8     3 C19  H10  H11
CONECT      C27    3 C9   C28  H12
CONECT      C28    3 C27  C29  N9
CONECT      C29    3 C28  C30  O43
CONECT      C30    3 C29  C31  H13
CONECT      C31    3 C9   C30  H14
CONECT      O43    2 C29  C44
CONECT      C44    3 O43  N9   N10
CONECT      N9     2 C28  C44
CONECT      N10    3 C44  H15  H16
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 N7
CONECT      H9     1 N7
CONECT      H10    1 N8
CONECT      H11    1 N8
CONECT      H12    1 C27
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 N10
CONECT      H16    1 N10
END   
HET    FDW             40
HETNAM     FDW 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo
HETNAM   2 FDW [3,4-d]pyrimidine-4,6-diamine
FORMUL      FDW    C15 H16 N8 O1

RESIDUE   FDX     50
CONECT      C2     4 C3   C1   S21  H1
CONECT      C3     3 C2   C31  N4
CONECT      C1     4 C2   C5   H2   H3
CONECT      C1A    4 C2A  C4A  S21  H4
CONECT      C2A    4 C1A  N3A  H5   H6
CONECT      C31    3 C3   O31  O32
CONECT      C4A    4 C1A  C5A  H7   H8
CONECT      C5     4 C1   C6   N4   H9
CONECT      C5A    4 C4A  C6A  N3A  H10
CONECT      C6     4 C5   C61  C7   H11
CONECT      C61    4 C6   O62  H12  H13
CONECT      C6A    3 C5A  N7A  O6A
CONECT      C7     4 C6   O7   H14  O1
CONECT      C8A    4 N7A  H16  H17  H18
CONECT      C9A    4 N7A  H19  H20  H21
CONECT      N3A    3 C2A  C5A  H22
CONECT      N4     2 C3   C5
CONECT      N7A    3 C6A  C8A  C9A
CONECT      O31    2 C31  H24
CONECT      O32    1 C31
CONECT      O62    2 C61  H25
CONECT      O6A    1 C6A
CONECT      O7     2 C7   H26
CONECT      S21    2 C2   C1A
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1A
CONECT      H5     1 C2A
CONECT      H6     1 C2A
CONECT      H7     1 C4A
CONECT      H8     1 C4A
CONECT      H9     1 C5
CONECT      H10    1 C5A
CONECT      H11    1 C6
CONECT      H12    1 C61
CONECT      H13    1 C61
CONECT      H14    1 C7
CONECT      H16    1 C8A
CONECT      H17    1 C8A
CONECT      H18    1 C8A
CONECT      H19    1 C9A
CONECT      H20    1 C9A
CONECT      H21    1 C9A
CONECT      H22    1 N3A
CONECT      H24    1 O31
CONECT      H25    1 O62
CONECT      H26    1 O7
CONECT      O1     2 C7   H15
CONECT      H15    1 O1
END   
HET    FDX             50
HETNAM     FDX (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dim
HETNAM   2 FDX ethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H
HETNAM   3 FDX -pyrrole-5-carboxylic acid
FORMUL      FDX    C15 H25 N3 O6 S1

RESIDUE   FDY     48
CONECT      C2     3 N3   O2   N1
CONECT      C4     3 C5   O4   N3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H1
CONECT      O4     1 C4
CONECT      C7     4 C5   H2   H3   H4
CONECT      N3     3 C2   C4   H5
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      C2'    4 C1'  C3'  H7   H8
CONECT      C3'    4 C2'  O3'  C4'  H9
CONECT      O3'    2 C3'  H10
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H11
CONECT      C5'    4 C4'  O5'  H12  H13
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H14
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  C3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H15
CONECT      C3B    4 PB   F2B  PG   H16
CONECT      F2B    1 C3B
CONECT      PG     4 C3B  O3G  O2G  O1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H17
CONECT      O1G    2 PG   H18
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O1B
CONECT      H16    1 C3B
xxCONECT      H17    1 O2G
xxCONECT      H18    1 O1G
END   
HET    FDY             48
HETNAM     FDY 5'-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)p
HETNAM   2 FDY hosphoryl]oxy}(hydroxy)phosphoryl]thymidine
FORMUL      FDY    C11 H18 F1 N2 O13 P3

RESIDUE   FDZ     27
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  N12
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  O07
CONECT      C06    3 C01  C05  H4
CONECT      O07    2 C05  C08
CONECT      C08    4 O07  F09  F10  F11
CONECT      F09    1 C08
CONECT      F10    1 C08
CONECT      F11    1 C08
CONECT      N12    3 C03  C13  H5
CONECT      C13    3 N12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H10
CONECT      C16    3 N15  C17  S20
CONECT      C17    3 C16  N18  H6
CONECT      N18    2 C17  N19
CONECT      N19    2 N18  S20
CONECT      S20    2 C16  N19
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 N12
CONECT      H6     1 C17
CONECT      H10    1 N15
END   
HET    FDZ             27
HETNAM     FDZ 1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl
HETNAM   2 FDZ ]urea
FORMUL      FDZ    C10 H7 F3 N4 O2 S1

RESIDUE    FE      1
END   
HET    FE               1
HETNAM     FE  FE (III) ION
FORMUL      FE     Fe1 3+

RESIDUE   FE0     22
CONECT      C1     4 C2   O7   H1   H2
CONECT      C2     4 C1   C3   C6   H3
CONECT      C3     4 C2   C4   O8   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C4     4 C3   C5   O10  H7
CONECT      C6     4 C2   C5   O9   H8
CONECT      O7     2 C1   H9
CONECT      O8     2 C3   H10
CONECT      O9     2 C6   H11
CONECT      O10    2 C4   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 O7
CONECT      H10    1 O8
CONECT      H11    1 O9
CONECT      H12    1 O10
END   
HET    FE0             22
HETNAM     FE0 (1S,2S,3R,4R)-3-(hydroxymethyl)cyclopentane-1,2,4-triol
FORMUL      FE0    C6 H12 O4

RESIDUE   FE1     59
CONECT      OAZ    1 CAU
CONECT      CAU    3 OAZ  NAV  CAT
CONECT      NAV    3 CAU  CAW  CBA
CONECT      CAW    4 NAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBC HAX1 HAX2
CONECT      CBA    4 NAV  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CAX  CBB  CBD  HBC
CONECT      CBD    3 CBC  OBG  OBE
CONECT      OBG    1 CBD
CONECT      OBE    2 CBD  CBF
CONECT      CBF    4 OBE HBF1 HBF2 HBF3
CONECT      CAT    3 CAU  CAS  CAL
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAJ  HAR
CONECT      CAJ    3 CAR  CAK  N10
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAT  CAK  HAL
CONECT      N10    3 CAJ  CAB  C9
CONECT      CAB    4 N10 HAB1 HAB2 HAB3
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     3 C9   N5   C7
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C8A  C4
CONECT      C8A    3 C4A  N8   N1
CONECT      N8     2 C8A  C7
CONECT      C7     3 C6   N8   H7
CONECT      C4     3 C4A  N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C8A  C2
CONECT      N2     3 C2  HN21 HN22
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBC    1 CBC
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBF3    1 CBF
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    FE1             59
HETSYN     FE1 903R
HETNAM     FE1 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)
HETNAM   2 FE1 AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
FORMUL      FE1    C22 H26 N8 O3

RESIDUE   FE2      1
END   
HET    FE2              1
HETNAM     FE2 FE (II) ION
FORMUL      FE2    Fe1 2+

RESIDUE   FE3     23
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   H1A  H2A
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG  CLD1  CE1
CONECT     CLD1    1 CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   OF1  OF2
CONECT      OF1    1 CF
CONECT      OF2    2 CF  HOF2
CONECT      HN     1 N
CONECT      H1A    1 CA
CONECT      H2A    1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HNA    1 N
CONECT     HOF2    1 OF2
END   
HET    FE3             23
HETNAM     FE3 4-(2-aminoethyl)-3-chlorobenzoic acid
FORMUL      FE3    C9 H10 Cl1 N1 O2

RESIDUE   FE5     38
CONECT      C4     3 C5   N2   C10
CONECT      C5     3 C4   C12  C1
CONECT      C7     3 N6   O9   N20
CONECT      C8     3 C13  C15  N6
CONECT      N2     2 C4   N3
CONECT      C10    3 C4   C15  C18
CONECT      C12    3 C5   N14  N21
CONECT      N3     3 N2   C1   C17
CONECT      C13    3 C8   O9   C19
CONECT      C15    3 C8   C10  H1
CONECT      C1     3 C5   N3   N11
CONECT      N6     2 C7   C8
CONECT      O9     2 C7   C13
CONECT      N11    2 C1   C16
CONECT      N14    2 C12  C16
CONECT      C16    3 N11  N14  H2
CONECT      C17    4 N3   C22  C23  H3
CONECT      C18    3 C10  C19  H4
CONECT      C19    3 C13  C18  H5
CONECT      N20    3 C7   H6   H7
CONECT      N21    3 C12  H8   H9
CONECT      C22    4 C17  H10  H11  H12
CONECT      C23    4 C17  H13  H14  H15
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 N20
CONECT      H7     1 N20
CONECT      H8     1 N21
CONECT      H9     1 N21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
END   
HET    FE5             38
HETNAM     FE5 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl
HETNAM   2 FE5 )-1,3-benzoxazol-2-amine
FORMUL      FE5    C15 H15 N7 O1

RESIDUE   FE6     28
CONECT      C10    4 N07  C11 H101 H102
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C14  C16 H151
CONECT      C01    3 N02  C06  CL1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N19
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  N07
CONECT      C06    3 C01  C05  C09
CONECT      N07    3 C10  C05  N08
CONECT      N08    2 N07  C09
CONECT      C09    3 C06  N08 H091
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  F1
CONECT      C14    3 C13  C15  BR1
CONECT      C16    3 C15  C11 H161
CONECT      BR1    1 C14
CONECT      F1     1 C12
CONECT      N19    3 C03 H191 H192
CONECT      CL1    1 C01
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H091    1 C09
CONECT     H161    1 C16
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    FE6             28
HETNAM     FE6 1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-p
HETNAM   2 FE6 yrazolo[3,4-d]pyrimidin-6-amine
FORMUL      FE6    C12 H8 Br1 Cl1 F1 N5

RESIDUE   FE7     69
CONECT      C4     3 C5   C9   C3
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 C10  C12  C16
CONECT      C7     3 C6   C2   H3
CONECT      C8     3 C9   N1   O2
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C11  C9   N2
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C14  C12  H6
CONECT      N1     3 C5   C8   H7
CONECT      N2     3 C10  C17  H4
CONECT      C3     3 C4   C2   H8
CONECT      N3     3 C23  C28  C24
CONECT      O2     1 C8
CONECT      C2     3 C7   C3   N
CONECT      N      3 C2   S    H10
CONECT      S      4 N    O    O1   C1
CONECT      O      1 S
CONECT      O1     1 S
CONECT      C1     4 S    C    H11  H12
CONECT      C      4 C1   H13  H14  H15
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C17    3 N2   C22  C18
CONECT      C22    3 C17  C21  H18
CONECT      C21    3 C22  C20  H19
CONECT      C20    3 C21  C19  C23
CONECT      C19    3 C20  C18  H20
CONECT      C18    3 C17  C19  H21
CONECT      C23    4 N3   C20  H22  H23
CONECT      C28    4 N3   C27  H24  H25
CONECT      C27    4 C28  C26  H26  H27
CONECT      C26    4 C27  C25  H28  H29
CONECT      C25    4 C26  C24  H30  H31
CONECT      C24    4 N3   C25  H32  H33
CONECT      H1     1 C14
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N1
CONECT      H8     1 C3
CONECT      H10    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C22
CONECT      H19    1 C21
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H4     1 N2
END   
HET    FE7             69
HETNAM     FE7 N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phen
HETNAM   2 FE7 yl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanes
HETNAM   3 FE7 ulfonamide
FORMUL      FE7    C29 H32 N4 O3 S1

RESIDUE   FE8     93
CONECT      C1     3 N1   N2   N3
CONECT      C10    4 C11  C9   H1   H2
CONECT      C11    4 C10  N5   H3   H4
CONECT      C12    3 C13  N5   O2
CONECT      C13    4 C12  N6   H5   H6
CONECT      C14    4 C15  N6   H7   H8
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C2     4 C3   N3   H13  H14
CONECT      C20    3 C15  C19  C21
CONECT      C21    4 C20  O3   H15  H16
CONECT      C22    4 C23  N6   H17  H18
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C24  C26  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  S1   H23  H24
CONECT      C3     4 C2   C4   H25  H26
CONECT      C30    4 C31  S1   H27  H28
CONECT      C31    4 C30  C32  N8   H29
CONECT      C32    3 C31  N7   O4
CONECT      C33    3 C5   N8   O5
CONECT      C4     4 C3   C5   H30  H31
CONECT      C5     4 C33  C4   N4   H32
CONECT      C6     3 C7   N4   O1
CONECT      C7     4 C6   C8   H33  H34
CONECT      C8     4 C7   C9   N5   H35
CONECT      C9     4 C10  C8   H36  H37
CONECT      N1     2 C1   H38
CONECT      N2     3 C1   H40  H41
CONECT      N3     3 C1   C2   H42
CONECT      N4     3 C5   C6   H43
CONECT      N5     3 C11  C12  C8
CONECT      N6     3 C13  C14  C22
CONECT      N7     3 C32  H45  H46
CONECT      N8     3 C31  C33  H47
CONECT      O1     1 C6
CONECT      O2     1 C12
CONECT      O3     2 C21  H48
CONECT      O4     1 C32
CONECT      O5     1 C33
CONECT      S1     2 C29  C30
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C4
CONECT      H31    1 C4
CONECT      H32    1 C5
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H38    1 N1
CONECT      H40    1 N2
CONECT      H41    1 N2
CONECT      H42    1 N3
CONECT      H43    1 N4
CONECT      H45    1 N7
CONECT      H46    1 N7
CONECT      H47    1 N8
CONECT      H48    1 O3
END   
HET    FE8             93
HETNAM     FE8 (10~{S},14~{R},17~{S})-14-(3-carbamimidamidopropyl)-3-[
HETNAM   2 FE8 [2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanyli
HETNAM   3 FE8 dene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}
HETNAM   4 FE8 ]pentacosa-1(21),22,24-triene-17-carboxamide
FORMUL      FE8    C33 H46 N8 O5 S1

RESIDUE   FE9     66
CONECT      O2     1 C2
CONECT      C1F    2 FE   O1F
CONECT      O1F    1 C1F
CONECT      C2F    2 FE   O2F
CONECT      O2F    1 C2F
CONECT      C8     3 FE   O18  C7
CONECT      O18    1 C8
CONECT      C7     4 C8   C6   H8   H1
CONECT      C6     3 C7   N1   C5
CONECT      N1     3 FE   C6   C2
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H9   H10  H11
CONECT      C4     3 C5   C3   O3P
CONECT      C3     3 C4   C3M  C2
CONECT      C3M    4 C3   H12  H13  H14
CONECT      C2     3 O2   N1   C3
CONECT      O3P    2 C4   P1
CONECT      P1     4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H15
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H16  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9A  H19
CONECT      C2'    4 C1'  O2'  C3'  H20
CONECT      O2'    2 C2'  H21
CONECT      C3'    4 C4'  C2'  O3'  H22
CONECT      O3'    2 C3'  H23
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A  H24  H25
CONECT      N1A    3 C2A  C6A  H26
CONECT      C6A    3 N1A  O6A  C5A
CONECT      O6A    1 C6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H27
CONECT      H8     1 C7
CONECT      H9     1 C5M
CONECT      H10    1 C5M
CONECT      H11    1 C5M
CONECT      H12    1 C3M
CONECT      H13    1 C3M
CONECT      H14    1 C3M
xxCONECT      H15    1 O2P
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 C4'
CONECT      H19    1 C1'
CONECT      H20    1 C2'
CONECT      H21    1 O2'
CONECT      H22    1 C3'
CONECT      H23    1 O3'
CONECT      H24    1 N2A
CONECT      H25    1 N2A
CONECT      H26    1 N1A
CONECT      H27    1 C8A
CONECT      H1     1 C7
CONECT      O1     2 FE   H2
CONECT      S1     2 FE   HS1
CONECT      HS1    1 S1
CONECT      H2     1 O1
END   
HET    FE9             66
HETNAM     FE9 iron-guanylyl pyridinol cofactor
FORMUL      FE9    C21 H23 Fe1 N6 O13 P1 S1 4+

RESIDUE   FEA      6
CONECT      FE1    1 O
CONECT      FE2    2 O    NA
CONECT      O      2 FE1  FE2
CONECT      NA     2 FE2  NB
CONECT      NB     2 NA   NC
CONECT      NC     1 NB
END   
HET    FEA              6
HETNAM     FEA MONOAZIDO-MU-OXO-DIIRON
FORMUL      FEA    Fe2 N3 O1

RESIDUE   FEB     90
CONECT      N1     3 C2   C11  HN1
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      N9     3 C10  C20  HN9
CONECT      C10    4 N9   C11  C13  H10
CONECT      C11    3 N1   C10  O12
CONECT      O12    1 C11
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15 HN17 HN1A
CONECT      N18    3 C19  C38 HN18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 N9   C19  O21
CONECT      O21    1 C20
CONECT      C22    4 C19  C23  H22 H22A
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23 HN25 HN2A
CONECT      C26    4 C27  C29  H26 H26A
CONECT      C27    4 C26  C36  O37  H27
CONECT      C28    4 C29  C35  H28 H28A
CONECT      C29    4 C26  C28  H29 H29A
CONECT      C30    4 C31  H30 H30A H30B
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C28  C34  H35 H35A
CONECT      C36    4 C27  C38  H36 H36A
CONECT      O37    2 C27 HO37
CONECT      C38    3 N18  C36  O49
CONECT      O49    1 C38
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HO37    1 O37
END   
HET    FEB             90
HETSYN     FEB Fellutamide B, bound form
HETNAM     FEB N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S
HETNAM   2 FEB )-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide
FORMUL      FEB    C27 H51 N5 O7

RESIDUE   FEC     85
CONECT      O1A    2 CGA  H1A
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    1 CGA
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C3A HAA1 HAA2
CONECT      C3A    3 CAA  C2A  C4A
CONECT      C2A    3 C3A  C1A  CMA
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 CHA  ND   C3D
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    3 C4C  C2C  CMC
CONECT      C2C    3 C3C  C1C  CAC
CONECT      C1C    3 C2C  CHC  NC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  C2B  CAB
CONECT      C2B    3 C3B  C1B  CMB
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  FE
CONECT      FE     4 ND   NB   NA   NC
CONECT      NA     3 C1A  FE   C4A
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      NC     3 C4C  C1C  FE
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB  H2B
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC  H2C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      H1A    1 O1A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      HHC    1 CHC
CONECT      HHB    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H2B    1 O2B
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H2C    1 O2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
END   
HET    FEC             85
HETSYN     FEC FE-COPROPORPHYRIN III
HETNAM     FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACI
HETNAM   2 FEC D FERROUS COMPLEX
FORMUL      FEC    C36 H36 Fe1 N4 O8 2+

RESIDUE   FED     89
CONECT      O2A    2 PA  HOA2
CONECT      PA     4 O2A  O1A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 C2B  N9A  O4B  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H61A H62A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      O4B    2 C4B  C1B
CONECT      O3P    2 PA   P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C10  C9A
CONECT      C10    3 N10  N1   C4X
CONECT      N1     2 C10  C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C9A    3 N10  C9   C5X
CONECT      C9     3 C9A  C8   H9
CONECT      C8     3 C9   C8M  C7
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C7     3 C8   C7M  C6
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C6     3 C7   C5X  H6
CONECT      C5X    3 C9A  C6   N5
CONECT      N5     3 C5X  C4X  HN5
CONECT      C4X    4 C10  N5   O4X  C4
CONECT      O4X    2 C4X HO4X
CONECT      C4     3 C4X  N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H9     1 C9
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT     HO4X    1 O4X
CONECT      HN3    1 N3
END   
HET    FED             89
HETNAM     FED [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FED etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-
HETNAM   3 FED 5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tet
HETNAM   4 FED rahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen dip
HETNAM   5 FED hosphate (non-preferred name)
FORMUL      FED    C27 H35 N9 O16 P2

RESIDUE   FEE    126
CONECT      N2     3 CAA  C2   HN2
CONECT      C3     4 C4   C2   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      CAX    4 CAW  HAX HAXA HAXB
CONECT      CAW    4 CAX  CAV  HAW HAWA
CONECT      CAV    4 CAW  CAU  HAV HAVA
CONECT      CAU    4 CAV  CAT  HAU HAUA
CONECT      CAT    4 CAU  CAS  HAT HATA
CONECT      CAS    4 CAT  CAR  HAS HASA
CONECT      CAR    4 CAS  CAQ  HAR HARA
CONECT      CAQ    4 CAR  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAO  HAP HAPA
CONECT      CAO    4 CAP  CAN  HAO HAOA
CONECT      CAN    4 CAO  CAM  HAN HANA
CONECT      CAM    4 CAN  CAL  HAM HAMA
CONECT      CAL    4 CAM  CAK  HAL HALA
CONECT      CAK    4 CAL  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  CAH  HAI HAIA
CONECT      CAH    4 CAI  CAG  HAH HAHA
CONECT      CAG    4 CAH  CAF  HAG HAGA
CONECT      CAF    4 CAG  CAE  HAF HAFA
CONECT      CAE    4 CAF  CAD  HAE HAEA
CONECT      CAD    4 CAE  CAC  HAD HADA
CONECT      CAC    4 CAD  CAB  HAC HACA
CONECT      CAB    4 CAC  CAA  HAB HABA
CONECT      CAA    3 N2   CAB  OAA
CONECT      OAA    1 CAA
CONECT      C2     4 N2   C3   C1   H2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A H1AA
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O5A H6AA H6AB
CONECT      O5A    2 C6A HO5A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1AA    1 C1A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT     HO5A    1 O5A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
END   
HET    FEE            126
HETNAM     FEE N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 FEE ,3-dihydroxyoctyl}tetracosanamide
FORMUL      FEE    C39 H77 N1 O9

RESIDUE   FEF     46
CONECT      OAV    1 CAT
CONECT      CAT    3 OAV  CAR  NAU
CONECT      CAR    3 CAT  CAS  CAI
CONECT      CAS    3 CAR  CAX  CAW
CONECT      CAX    3 CAS  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CAW  HBA
CONECT      CAW    3 CAS  CBA  NAU
CONECT      NAU    3 CAT  CAW  HAU
CONECT      CAI    3 CAR  CAG  NAH
CONECT      CAG    3 CAI  CAD  NAJ
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAA  HAC
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAB    3 CAA  CAF  HAB
CONECT      CAF    3 CAB  CAE  HAF
CONECT      CAE    3 CAD  CAF  NAH
CONECT      NAH    3 CAI  CAE  HN1
CONECT      NAJ    2 CAG  OAK
CONECT      OAK    2 NAJ  CAL
CONECT      CAL    4 OAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  OAQ  CAO  HAN
CONECT      OAQ    2 CAN  HAQ
CONECT      CAO    4 CAN  OAP HAO1 HAO2
CONECT      OAP    2 CAO  HAP
CONECT      HAU    1 NAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAN    1 CAN
CONECT      HAQ    1 OAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAP    1 OAP
CONECT      HN1    1 NAH
END   
HET    FEF             46
HETNAM     FEF (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4
HETNAM   2 FEF -DIHYDROXYBUTYL]OXIME}
FORMUL      FEF    C20 H19 N3 O4

RESIDUE   FEG     60
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     2 C2   H25
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      C4     3 C3   C5   O3P
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     3 N1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   O28  O18
CONECT      O28    1 C8
CONECT      O18    2 C8   H20
CONECT      O3P    2 C4   P1
CONECT      P1     4 O3P  O1P  O2P  O5S
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H24
CONECT      O5S    2 P1   C5S
CONECT      C5S    4 O5S  C4S  H5S H5SA
CONECT      C4S    4 C5S  C3S  O4S  H4S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      O3S    2 C3S HO3S
CONECT      C2S    4 C3S  O2S  C1S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      C1S    4 C2S  O4S  N9A  H23
CONECT      O4S    2 C4S  C1S
CONECT      N9A    3 C1S  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A HN1A
CONECT      C2A    3 N1A  N3A  N2A
CONECT      N3A    2 C4A  C2A
CONECT      N2A    3 C2A HN2A HN2B
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
CONECT      H4S    1 C4S
CONECT      H3S    1 C3S
CONECT     HO3S    1 O3S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
CONECT      H8A    1 C8A
CONECT     HN1A    1 N1A
CONECT     HN2A    1 N2A
CONECT     HN2B    1 N2A
CONECT      H20    1 O18
CONECT      H23    1 C1S
xxCONECT      H24    1 O2P
CONECT      H25    1 O2
END   
HET    FEG             60
HETNAM     FEG 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyr
HETNAM   2 FEG idin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
FORMUL      FEG    C19 H23 N6 O11 P1

RESIDUE   FEH     20
CONECT      C4     3 C5   C2   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C2   H5
CONECT      C2     3 C4   C8   C1
CONECT      C1     4 C2   O1   C3   H6
CONECT      O1     2 C1   H7
CONECT      C3     4 C1   O2   H8   H9
CONECT      O2     2 C3   H10
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 O1
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 O2
END   
HET    FEH             20
HETNAM     FEH (1R)-1-phenylethane-1,2-diol
FORMUL      FEH    C8 H10 O2

RESIDUE   FEJ     46
CONECT      OAD    2 PAP  H1
CONECT      PAP    4 OAD  OAE  OAQ  OAC
CONECT      OAE    2 PAP  H2
CONECT      OAQ    1 PAP
CONECT      OAC    2 PAP  CAB
CONECT      CAB    4 OAC  CAM  H3   H4
CONECT      CAM    3 CAB  CAO  CAN
CONECT      CAO    3 CAM  NAR  H5
CONECT      NAR    2 CAO  CAS
CONECT      CAS    3 NAR  CAA  CAT
CONECT      CAA    4 CAS  H6   H7   H8
CONECT      CAT    3 CAS  OAU  CAN
CONECT      OAU    2 CAT  H9
CONECT      CAN    3 CAM  CAT  CAL
CONECT      CAL    3 CAN  N    H10
CONECT      N      2 CAL  CA
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H12
CONECT      CB     4 CA   OG   CG   H13
CONECT      OG     2 CB   H14
CONECT      CG     4 CB   CD2  CD1  H15
CONECT      CD2    4 CG   H16  H17  H18
CONECT      CD1    4 CG   H19  H20  H21
xxCONECT      H1     1 OAD
xxCONECT      H2     1 OAE
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAO
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 OAU
CONECT      H10    1 CAL
CONECT      H11    1 CA
CONECT      H12    1 O
CONECT      H13    1 CB
CONECT      H14    1 OG
CONECT      H15    1 CG
CONECT      H16    1 CD2
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CD1
CONECT      H20    1 CD1
CONECT      H21    1 CD1
END   
HET    FEJ             46
HETSYN     FEJ (2S,3S)-isopropylserine
HETNAM     FEJ (2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosp
HETNAM   2 FEJ honooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methyl
HETNAM   3 FEJ pentanoic  acid (non-preferred name)
FORMUL      FEJ    C14 H21 N2 O8 P1

RESIDUE   FEK     23
CONECT      OAF    2 CAC  H1
CONECT      CAC    4 OAF  CAD  CAI  H2
CONECT      CAD    4 CAC  OAG  CAE  H3
CONECT      OAG    2 CAD  H4
CONECT      CAE    4 CAD  FAH  CAA  H5
CONECT      FAH    1 CAE
CONECT      CAA    4 CAE  CAB  H6   O1
CONECT      CAB    3 CAA  CAI  H8
CONECT      CAI    3 CAC  CAB  CAJ
CONECT      CAJ    4 CAI  OAK  H9   H10
CONECT      OAK    2 CAJ  H11
CONECT      H1     1 OAF
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 OAG
CONECT      H5     1 CAE
CONECT      H6     1 CAA
CONECT      H8     1 CAB
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 OAK
CONECT      O1     2 CAA  H7
CONECT      H7     1 O1
END   
HET    FEK             23
HETNAM     FEK (1~{S},2~{S},3~{S})-3-fluoranyl-6-(hydroxymethyl)cycloh
HETNAM   2 FEK ex-5-ene-1,2,4-triol
FORMUL      FEK    C7 H11 F1 O4

RESIDUE   FEL     10
CONECT      FE     3 O1   O2   O3
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT      O3     3 FE  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    FEL             10
HETNAM     FEL HYDRATED FE
FORMUL      FEL    Fe1 H6 O3 3+

RESIDUE   FEM     37
CONECT      C1     4 FE   C2   C5   C11
CONECT      C2     4 FE   C1   C3   H2
CONECT      C3     4 FE   C2   C4   H3
CONECT      C4     4 FE   C3   C5   H4
CONECT      C5     4 FE   C1   C4   H5
CONECT      C6     4 FE   C7   C10  H6
CONECT      C7     4 FE   C6   C8   H7
CONECT      C8     4 FE   C7   C9   H8
CONECT      C9     4 FE   C8   C10  H9
CONECT      C10    4 FE   C6   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  C15  O18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 N13  C16  O19
CONECT      O18    1 C14
CONECT      O19    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    FEM             37
HETNAM     FEM N-(2-FERROCENYLETHYL)MALEIMIDE
FORMUL      FEM    C16 H17 Fe1 N1 O2

RESIDUE   FEN     62
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O    N
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C1'    3 C2'  C6'  N
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O      1 C15
CONECT      N      3 C15  C1'  HN
CONECT      O4'    2 C4' HO4'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT     HO4'    1 O4'
END   
HET    FEN             62
HETNAM     FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE
FORMUL      FEN    C26 H33 N1 O2

RESIDUE   FEO      3
CONECT      FE1    1 O
CONECT      FE2    1 O
CONECT      O      2 FE1  FE2
END   
HET    FEO              3
HETNAM     FEO MU-OXO-DIIRON
FORMUL      FEO    Fe2 O1

RESIDUE   FEP     50
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C13 HC41 HC42
CONECT      C5     4 C9   F1   F2   P1
CONECT      C6     3 C1   C7   C11
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C16  F3   F4   P2
CONECT      C13    3 C4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      P1     4 C5   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      F3     1 C12
CONECT      F4     1 C12
CONECT      P2     4 C12  OP4  OP5  OP6
CONECT      OP4    1 P2
CONECT      OP5    2 P2   HO5
CONECT      OP6    2 P2   HO6
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HO5    1 OP5
xxCONECT      HO6    1 OP6
END   
HET    FEP             50
HETNAM     FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PH
HETNAM   2 FEP ENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID
FORMUL      FEP    C18 H20 F4 O6 P2

RESIDUE   FEQ     37
CONECT      OAU    1 NAT
CONECT      NAT    3 OAU  OAV  CAN
CONECT      OAV    1 NAT
CONECT      CAN    3 NAT  CAO  CAM
CONECT      CAO    3 CAN  CAP  H1
CONECT      CAP    3 CAO  NAS  CAQ
CONECT      NAS    3 CAP  OAX  OAW
CONECT      OAX    1 NAS
CONECT      OAW    1 NAS
CONECT      CAQ    3 CAP  CAR  H2
CONECT      CAR    3 CAQ  CAM  H3
CONECT      CAM    3 CAN  CAR  OAL
CONECT      OAL    2 CAM  CAA
CONECT      CAA    4 OAL  CAB  CAE  H4
CONECT      CAB    3 CAA  CAI  H5
CONECT      CAE    4 CAA  FAH  CAD  H6
CONECT      FAH    1 CAE
CONECT      CAD    4 CAE  OAG  CAC  H7
CONECT      OAG    2 CAD  H8
CONECT      CAC    4 CAD  OAF  CAI  H9
CONECT      OAF    2 CAC  H10
CONECT      CAI    3 CAB  CAC  CAJ
CONECT      CAJ    4 CAI  OAK  H11  H12
CONECT      OAK    2 CAJ  H13
CONECT      H1     1 CAO
CONECT      H2     1 CAQ
CONECT      H3     1 CAR
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAE
CONECT      H7     1 CAD
CONECT      H8     1 OAG
CONECT      H9     1 CAC
CONECT      H10    1 OAF
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H13    1 OAK
END   
HET    FEQ             37
HETNAM     FEQ (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluo
HETNAM   2 FEQ ranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
FORMUL      FEQ    C13 H13 F1 N2 O8

RESIDUE   FER     24
CONECT      C4     3 C5   C3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C7
CONECT      C10    4 O3  H101 H102 H103
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O1   O2
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    FER             24
HETSYN     FER FERULIC ACID
HETNAM     FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID
FORMUL      FER    C10 H10 O4

RESIDUE   FES      4
CONECT      FE1    2 S1   S2
CONECT      FE2    2 S1   S2
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
END   
HET    FES              4
HETNAM     FES FE2/S2 (INORGANIC) CLUSTER
FORMUL      FES    Fe2 S2

RESIDUE   FEU     35
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H1
CONECT      C17    3 C16  C18  H2
CONECT      C24    4 O23  H3   H4   H5
CONECT      C01    3 N02  C06  CL7
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  N08
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  N09
CONECT      C06    3 C01  C05  C11
CONECT      CL7    1 C01
CONECT      N08    3 C03  H6   H7
CONECT      N09    3 C05  N10  C12
CONECT      N10    2 N09  C11
CONECT      C11    3 C06  N10  H8
CONECT      C12    4 C13  N09  H9   H10
CONECT      C14    3 C13  C15  H11
CONECT      C16    3 C15  C17  C19
CONECT      C18    3 C13  C17  O23
CONECT      C19    4 C16  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      O23    2 C24  C18
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 N08
CONECT      H7     1 N08
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
END   
HET    FEU             35
HETNAM     FEU 4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]met
HETNAM   2 FEU hyl]pyrazolo[3,4-d]pyrimidin-6-amine
FORMUL      FEU    C14 H11 Cl1 F3 N5 O1

RESIDUE   FEV     40
CONECT      OAL    2 PAK  H1
CONECT      PAK    4 OAL  OAN  OAM  OAJ
CONECT      OAN    2 PAK  H2
CONECT      OAM    1 PAK
CONECT      OAJ    2 PAK  CAI
CONECT      CAI    4 OAJ  CAA  H3   H4
CONECT      CAA    3 CAI  CAB  CAF
CONECT      CAB    3 CAA  NAC  H5
CONECT      NAC    2 CAB  CAD
CONECT      CAD    3 NAC  CAH  CAE
CONECT      CAH    4 CAD  H6   H7   H8
CONECT      CAE    3 CAD  OAG  CAF
CONECT      OAG    2 CAE  H9
CONECT      CAF    3 CAA  CAE  CAO
CONECT      CAO    3 CAF  NAP  H10
CONECT      NAP    2 CAO  CAQ
CONECT      CAQ    3 NAP  CAR  CAS
CONECT      CAR    3 CAQ  OAU  OAT
CONECT      OAU    2 CAR  H11
CONECT      OAT    1 CAR
CONECT      CAS    3 CAQ  CAV  H12
CONECT      CAV    4 CAS  CAW  H13  H14
CONECT      CAW    4 CAV  H15  H16  H17
xxCONECT      H1     1 OAL
xxCONECT      H2     1 OAN
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAB
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 OAG
CONECT      H10    1 CAO
CONECT      H11    1 OAU
CONECT      H12    1 CAS
CONECT      H13    1 CAV
CONECT      H14    1 CAV
CONECT      H15    1 CAW
CONECT      H16    1 CAW
CONECT      H17    1 CAW
END   
HET    FEV             40
HETNAM     FEV (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methy
HETNAM   2 FEV l]pyridin-4-yl}methylidene)amino]pent-2-enoic acid
FORMUL      FEV    C13 H17 N2 O7 P1

RESIDUE   FEW     72
CONECT      C13    3 C22  C12  C14
CONECT      C17    4 C16  N18  H1   H2
CONECT      C20    4 C21  N18  H3   H4
CONECT      C21    4 C20  N15  H5   H6
CONECT      C22    3 C13  C23  H7
CONECT      C24    4 C23  F25  F26  F27
CONECT      C28    3 C11  C23  H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C02    4 C01  C03  C04  H12
CONECT      C03    4 C02  H13  H14  H15
CONECT      C04    3 C02  C05  C30
CONECT      C05    3 C04  C06  H16
CONECT      C06    3 C05  C07  H17
CONECT      C07    3 C06  C08  C29
CONECT      C08    3 C07  N10  O09
CONECT      C11    3 C28  C12  N10
CONECT      C12    3 C13  C11  H18
CONECT      C14    4 C13  N15  H19  H20
CONECT      C16    4 C17  N15  H21  H22
CONECT      C19    4 N18  H23  H24  H25
CONECT      C23    3 C22  C24  C28
CONECT      C29    3 C07  C30  H26
CONECT      C30    3 C04  C29  C31
CONECT      C31    2 C30  C32
CONECT      C32    2 C31  C33
CONECT      C33    3 C32  C34  N41
CONECT      C34    3 C33  N35  H27
CONECT      C36    3 C37  N35  N41
CONECT      C37    3 C36  N38  H28
CONECT      C39    3 C40  N38  H29
CONECT      C40    3 C39  N41  H30
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      N10    3 C08  C11  H31
CONECT      N15    3 C21  C14  C16
CONECT      N18    3 C17  C20  C19
CONECT      N35    2 C34  C36
CONECT      N38    2 C37  C39
CONECT      N41    3 C33  C36  C40
CONECT      O09    1 C08
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C06
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C29
CONECT      H27    1 C34
CONECT      H28    1 C37
CONECT      H29    1 C39
CONECT      H30    1 C40
CONECT      H31    1 N10
END   
HET    FEW             72
HETNAM     FEW 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-met
HETNAM   2 FEW hylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-
HETNAM   3 FEW propan-2-yl-benzamide
FORMUL      FEW    C31 H31 F3 N6 O1

RESIDUE   FEX     75
CONECT      C26    4 O2  H261 H262 H263
CONECT      O2     2 C26  C25
CONECT      C25    3 O2   O3   C24
CONECT      O3     1 C25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C21 H231 H232
CONECT      C21    3 C23  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C22  N2
CONECT      C22    3 C21  C17  H22
CONECT      N2     3 C17  C15  C16
CONECT      C15    4 N2   C12 H151 H152
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C14  C10  C6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C6     3 C9   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1   H8
CONECT      C1     3 C8   C4   N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21 H22A  H23
CONECT      C3     4 N1  H31A H32A  H33
CONECT      C16    3 N2   O1   C27
CONECT      O1     1 C16
CONECT      C27    4 C16  C28  C32  HC1
CONECT      C28    4 C27  C29  H28  HC6
CONECT      C29    4 C28  C30  H29  HC5
CONECT      C30    4 C29  C31  H30  HC4
CONECT      C31    4 C30  C32  H31  HC3
CONECT      C32    4 C27  C31  H32  HC2
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HC1    1 C27
CONECT      HC2    1 C32
CONECT      HC3    1 C31
CONECT      HC4    1 C30
CONECT      HC5    1 C29
CONECT      HC6    1 C28
END   
HET    FEX             75
HETSYN     FEX FEXARAMINE
HETNAM     FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BI
HETNAM   2 FEX PHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE
FORMUL      FEX    C32 H38 N2 O3

RESIDUE   FEY     88
CONECT      C13    4 C14  C17  C12  H1
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H2   H3
CONECT      C17    4 C13  C16  H4   H5
CONECT      C19    4 C11  O20  H6   S1
CONECT      O22    2 C02  C23
CONECT      N28    3 C29  C38  C27
CONECT      C29    3 N28  C30  O37
CONECT      C30    4 C29  H8   H9   C1
CONECT      C38    4 N28  C39  H11  H43
CONECT      C39    4 C38  C25  H12  H44
CONECT      C40    4 C23  C25  H13  H14
CONECT      C02    3 O22  N03  O01
CONECT      C04    4 C05  C09  N03  H15
CONECT      C05    4 C04  C06  H16  H17
CONECT      C07    4 C06  H18  H19  H20
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C19  C12  N10  H21
CONECT      C12    4 C13  C11  H22  H23
CONECT      C23    4 O22  C40  C24  H24
CONECT      C27    4 N28  C26  H25  H26
CONECT      N15    3 C14  C16  H27
CONECT      C06    4 C05  C07  C08  H28
CONECT      C08    4 C06  H29  H30  H31
CONECT      C24    4 C23  C25  H32  H33
CONECT      C25    4 C39  C40  C24  C26
CONECT      C26    4 C27  C25  H34  H35
CONECT      N03    3 C02  C04  H36
CONECT      N10    3 C09  C11  H37
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H38
CONECT      O21    1 C09
CONECT      O37    1 C29
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H11    1 C38
CONECT      H12    1 C39
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 C04
CONECT      H16    1 C05
CONECT      H17    1 C05
CONECT      H18    1 C07
CONECT      H19    1 C07
CONECT      H20    1 C07
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C23
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 N15
CONECT      H28    1 C06
CONECT      H29    1 C08
CONECT      H30    1 C08
CONECT      H31    1 C08
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 N03
CONECT      H37    1 N10
CONECT      H38    1 O20
CONECT      S1     4 C19  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H7
CONECT      H7     1 O3
CONECT      C1     3 C30  C2   C6
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C2   C4   H39
CONECT      C4     3 C3   C5   H40
CONECT      C5     3 C4   C6   H41
CONECT      C6     3 C1   C5   H42
CONECT      H10    1 C2
CONECT      H39    1 C3
CONECT      H40    1 C4
CONECT      H41    1 C5
CONECT      H42    1 C6
CONECT      H43    1 C38
CONECT      H44    1 C39
END   
HET    FEY             88
HETNAM     FEY (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-
HETNAM   2 FEY en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)
HETNAM   3 FEY -2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      FEY    C30 H44 N4 O9 S1

RESIDUE   FEZ     56
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   O3   C21
CONECT      C6     3 C5   C7   H3
CONECT      C3     4 C4   C2   H4   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   C10  C
CONECT      C10    4 C1   C9   H7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     4 C7   C9   C18  H10
CONECT      C9     4 C10  C8   O    H11
CONECT      O1     1 C11
CONECT      O2     2 C15  H12
CONECT      O3     2 C5   H13
CONECT      C11    3 O1   C12  O
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H14
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 O2   C16  C14
CONECT      C14    3 C15  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      O      2 C9   C11
CONECT      C      4 C1   H18  H19  H20
CONECT      C18    4 C8   C20  C19  H21
CONECT      C20    4 C18  H22  H23  H24
CONECT      C19    4 C18  H25  H26  H27
CONECT      C21    4 C5   H28  H29  H30
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 O2
CONECT      H13    1 O3
CONECT      H14    1 C17
CONECT      H15    1 C16
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C18
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
END   
HET    FEZ             56
HETSYN     FEZ FEROLINE
HETNAM     FEZ (1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)
HETNAM   2 FEZ cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate
FORMUL      FEZ    C22 H30 O4

RESIDUE   FF0     48
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C40  H14 H14A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C14  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FF0             48
HETNAM     FF0 (2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan
HETNAM   2 FF0 -2-ol
FORMUL      FF0    C19 H26 N2 O1

RESIDUE   FF1     69
CONECT      O2     1 C22
CONECT      C22    3 O2   N3   C21
CONECT      N3     3 C22  C23  H1
CONECT      C23    3 N3   C29  C24
CONECT      C29    3 C23  C28  H2
CONECT      C28    3 C29  C27  C26
CONECT      C27    3 C28  N5   H3
CONECT      N5     2 C27  N4
CONECT      N4     3 N5   C26  H4
CONECT      C26    3 C28  N4   C25
CONECT      C25    3 C26  C24  H5
CONECT      C24    3 C23  C25  H6
CONECT      C21    3 C22  C19  C17
CONECT      C19    3 C21  C20  N2
CONECT      C20    4 C19  H7   H8   H9
CONECT      N2     3 C19  C18  H10
CONECT      C18    3 N2   O1   N1
CONECT      O1     1 C18
CONECT      N1     3 C18  C17  H11
CONECT      C17    4 C21  N1   C13  H12
CONECT      C13    3 C17  C12  C14
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F    C11
CONECT      F      1 C16
CONECT      C11    3 C12  C16  C10
CONECT      C10    3 C11  O    N
CONECT      O      1 C10
CONECT      N      3 C10  C9   H16
CONECT      C9     4 N    C8   H17  H18
CONECT      C8     4 C9   C7   H19  H20
CONECT      C7     3 C8   C1   C5
CONECT      C1     3 C7   C    C2
CONECT      C      4 C1   H21  H22  H23
CONECT      C5     3 C7   C6   C4
CONECT      C6     4 C5   H24  H25  H26
CONECT      C4     3 C5   C3   H27
CONECT      C3     3 C4   C2   H28
CONECT      C2     3 C1   C3   H29
CONECT      H1     1 N3
CONECT      H2     1 C29
CONECT      H3     1 C27
CONECT      H5     1 C25
CONECT      H6     1 C24
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 N2
CONECT      H11    1 N1
CONECT      H12    1 C17
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C2
CONECT      H4     1 N4
END   
HET    FF1             69
HETNAM     FF1 (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-f
HETNAM   2 FF1 luoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-o
HETNAM   3 FF1 xidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
FORMUL      FF1    C30 H29 F1 N6 O3

RESIDUE   FF2     20
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H1
CONECT      O04    2 N03  H2
CONECT      C05    3 C02  C06  S14
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  CL1  C10
CONECT      CL1    1 C08
CONECT      C10    3 C08  C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C07  C12  S14
CONECT      S14    2 C05  C13
CONECT      H1     1 N03
CONECT      H2     1 O04
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
END   
HET    FF2             20
HETNAM     FF2 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamid
HETNAM   2 FF2 e
FORMUL      FF2    C9 H6 Cl1 N1 O2 S1

RESIDUE   FF3     17
CONECT      N4     3 C1  HN41 HN42
CONECT      C1     3 N4   S1   N1
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 S1   N2   C3
CONECT      C3     4 C2   F1   F2   S2
CONECT      F1     1 C3
CONECT      F2     1 C3
CONECT      S2     4 C3   O1   O2   N3
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      N3     3 S2  HN31 HN32
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    FF3             17
HETNAM     FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESU
HETNAM   2 FF3 LFONAMIDE
FORMUL      FF3    C3 H4 F2 N4 O2 S2

RESIDUE   FF4     46
CONECT      C4     3 N4   C5   N3
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H13
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  C3B
CONECT      O1B    2 PB   H14
CONECT      O2B    1 PB
CONECT      C3B    4 PB   F4B  PG   H15
CONECT      F4B    1 C3B
CONECT      PG     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H16
CONECT      O2G    2 PG   H17
CONECT      O3G    1 PG
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O1B
CONECT      H15    1 C3B
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2G
END   
HET    FF4             46
HETNAM     FF4 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](
HETNAM   2 FF4 hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
FORMUL      FF4    C10 H17 F1 N3 O12 P3

RESIDUE   FF5     53
CONECT      C1     3 C5   C    H1
CONECT      C2     3 C3   C    H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C1   C4   H4
CONECT      C9     3 N4   O9   N9
CONECT      C11    3 C12  C16  N9
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O14
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C20    4 C19  N20  H9   H10
CONECT      O21    1 C21
CONECT      O6     1 S8
CONECT      S8     4 O6   O7   N10  C
CONECT      O7     1 S8
CONECT      N10    3 S8   H11  H12
CONECT      C      3 C1   C2   S8
CONECT      N4     3 C4   C9   H13
CONECT      O9     1 C9
CONECT      N9     3 C9   C11  H14
CONECT      O14    2 C14  C17
CONECT      C17    4 O14  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    4 C20  C18  H19  H20
CONECT      N20    3 C20  C21  H21
CONECT      C21    3 O21  N20  C22
CONECT      C22    4 C21  H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 N10
CONECT      H12    1 N10
CONECT      H13    1 N4
CONECT      H14    1 N9
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
END   
HET    FF5             53
HETNAM     FF5 ~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]b
HETNAM   2 FF5 utyl]ethanamide
FORMUL      FF5    C19 H24 N4 O5 S1

RESIDUE   FF7     46
CONECT      C4     3 N4   C5   N3
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H13
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  C3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H14
CONECT      C3B    4 PB   PG   CL   H15
CONECT      PG     4 C3B  O2G  O1G  O3G
CONECT      O2G    2 PG   H16
CONECT      O1G    2 PG   H17
CONECT      O3G    1 PG
CONECT      CL     1 C3B
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O2B
CONECT      H15    1 C3B
xxCONECT      H16    1 O2G
xxCONECT      H17    1 O1G
END   
HET    FF7             46
HETNAM     FF7 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)p
HETNAM   2 FF7 hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
FORMUL      FF7    C10 H17 Cl1 N3 O12 P3

RESIDUE   FF8     54
CONECT      C01    3 C02  C06  F18
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  C13
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  C08
CONECT      C07    3 C08  C09  H4
CONECT      C08    3 C06  C07  C12
CONECT      C09    3 C07  C10  O19
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C08  C11  H7
CONECT      C13    4 C03  C14  C16  H8
CONECT      C14    3 C13  O15  O17
CONECT      O15    2 C14  H9
CONECT      C16    4 C13  H10  H11  H12
CONECT      O17    1 C14
CONECT      F18    1 C01
CONECT      O19    2 C09  C20
CONECT      C20    3 O19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H13
CONECT      C23    4 N22  C24  H14  H15
CONECT      C24    4 C23  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C27  H24  H25  H26
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 O15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 N22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
END   
HET    FF8             54
HETNAM     FF8 (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl
HETNAM   2 FF8 ]-4-yl}propanoic acid
FORMUL      FF8    C22 H26 F1 N1 O4

RESIDUE   FF9     34
CONECT      C2     4 C1   H1   H2   H3
CONECT      C1     4 C2   CX1  H4   H5
CONECT      N      3 CA   H6   H7
CONECT      CA     4 N    C    CB   H9
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     4 CB   CD   H12  H13
CONECT      CD     4 CG   CE   H14  H15
CONECT      CE     4 CD   NZ   H16  H17
CONECT      NZ     2 CE   CX1
CONECT      CX1    3 C1   NZ   CX2
CONECT      CX2    3 CX1  O1   O2
CONECT      O1     2 CX2  H18
CONECT      O2     1 CX2
CONECT      OXT    2 C    HXT
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 CA
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 CD
CONECT      H15    1 CD
CONECT      H16    1 CE
CONECT      H17    1 CE
CONECT      H18    1 O1
CONECT      HXT    1 OXT
END   
HET    FF9             34
HETNAM     FF9 (2S)-2-azanyl-6-[(E)-(1-oxidanyl-1-oxidanylidene-butan-
HETNAM   2 FF9 2-ylidene)amino]hexanoic acid
FORMUL      FF9    C10 H18 N2 O4

RESIDUE   FFA     49
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C1   C5   C7   C19
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C17  C18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C6  H191 H192 H193
CONECT      O3     1 C3
CONECT      O17    2 C17 HO17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HO17    1 O17
END   
HET    FFA             49
HETSYN     FFA EPI-TESTOSTERONE
HETNAM     FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN
HETNAM   2 FFA -3-ONE
FORMUL      FFA    C19 H28 O2

RESIDUE   FFB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C17  C19  F23
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C15  C19  F25
CONECT      F21    1 C16
CONECT      F22    1 C17
CONECT      F23    1 C18
CONECT      F24    1 C19
CONECT      F25    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
END   
HET    FFB             34
HETNAM     FFB N-(2,3,4,5,6-PENTAFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FFB    C14 H9 F5 N2 O3 S1

RESIDUE   FFC     44
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O1A    2 C1A  H1
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      F2A    1 C2A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C5B  C1B
CONECT      O6B    2 C6B HO6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT      H1     1 O1A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT      H1B    1 C1B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HO6B    1 O6B
END   
HET    FFC             44
HETNAM     FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE
FORMUL      FFC    C12 H21 F1 O10

RESIDUE   FFD     33
CONECT      O3P    2 P   HOP3
CONECT      C      3 C1   C6   H
CONECT      C1     3 C    F    C3
CONECT      F      1 C1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C    C5   C1'
CONECT      C1'    4 C6   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O2P  O1P
CONECT      O2P    2 P   HOP2
CONECT      O1P    1 P
xxCONECT     HOP3    1 O3P
CONECT      H      1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FFD             33
HETNAM     FFD (1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phospho
HETNAM   2 FFD no-D-erythro-pentitol
FORMUL      FFD    C11 H14 F1 O6 P1

RESIDUE   FFE     27
CONECT      O01    2 FE1  H1
CONECT      O03    2 FE1  H2
CONECT      O05    2 FE1  H3
CONECT      O06    2 FE1  H4
CONECT      O07    2 FE1  FE2
CONECT      FE2    4 O07  O09  O10  O11
CONECT      O09    2 FE2  H5
CONECT      O10    2 FE2  H6
CONECT      O11    2 FE2  FE3
CONECT      O13    2 FE3  H7
CONECT      O14    2 FE3  H8
CONECT      O15    2 FE3  H9
CONECT      O16    2 FE3  H10
CONECT      O17    2 FE3  H11
CONECT      H1     1 O01
CONECT      H2     1 O03
CONECT      H3     1 O05
CONECT      H4     1 O06
CONECT      H5     1 O09
CONECT      H6     1 O10
CONECT      H7     1 O13
CONECT      H8     1 O14
CONECT      H9     1 O15
CONECT      H10    1 O16
CONECT      H11    1 O17
END   
HET    FFE             27
HETNAM     FFE [bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-
HETNAM   2 FFE pentakis(oxidanyl)iron
FORMUL      FFE    Fe3 H11 O13

RESIDUE   FFF     52
CONECT      PA     4 O1A  O2A  O5A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5A    2 PA   C1
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HOB3
CONECT      C1     4 O5A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11 H121 H122 H123
CONECT      C15    4 C11 H151 H152 H153
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 C3   F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    FFF             52
HETNAM     FFF TRIFLUOROFURNESYL DIPHOSPHATE
FORMUL      FFF    C15 H25 F3 O7 P2

RESIDUE   FFG     73
CONECT      C13    3 C5   C6   C14
CONECT      C18    3 C12  C9   N35
CONECT      C17    3 C8   C14  C31
CONECT      C16    3 C20  C21  C25
CONECT      C15    3 C22  C12  C7
CONECT      C19    3 C11  C10  N38
CONECT      C20    3 C16  C23  N35
CONECT      C21    3 C16  C32  N33
CONECT      C22    3 C15  N34  N36
CONECT      C23    3 C20  N38  O40
CONECT      C24    3 N36  N37  O41
CONECT      C11    3 C19  C6   H11
CONECT      C12    3 C18  C15  H12
CONECT      C27    4 C25  N38  H27 H27A
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C8   H2
CONECT      C3     3 C7   C9   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C13  C10  H5
CONECT      C6     3 C13  C11  H6
CONECT      C7     3 C15  C3   H7
CONECT      C8     3 C17  C2   H8
CONECT      C9     3 C18  C3   H9
CONECT      C10    3 C19  C5   H10
CONECT      C14    3 C13  C17  C4
CONECT      C25    4 C16  C27  H25 H25A
CONECT      C26    4 C28  C30  H26 H26A
CONECT      C28    4 C26  N39  H28 H28A
CONECT      C29    4 C30  N39  H29 H29A
CONECT      C30    4 C26  C29  O42  H30
CONECT      C31    4 C17  N39  H31 H31A
CONECT      C32    4 C21  F43  F44  F45
CONECT      N33    2 C21  N35
CONECT      N34    2 C22  N37
CONECT      N35    3 C18  C20  N33
CONECT      N36    3 C22  C24 HN36
CONECT      N37    3 C24  N34 HN37
CONECT      N38    3 C19  C23  C27
CONECT      N39    3 C28  C29  C31
CONECT      O40    1 C23
CONECT      O41    1 C24
CONECT      O42    2 C30 HO42
CONECT      F43    1 C32
CONECT      F44    1 C32
CONECT      F45    1 C32
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN36    1 N36
CONECT     HN37    1 N37
CONECT     HO42    1 O42
END   
HET    FFG             73
HETSYN     FFG 6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4
HETSYN   2 FFG -yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phen
HETSYN   3 FFG yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[
HETSYN   4 FFG 3,4-c]pyridin-7-one
HETNAM     FFG (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-
HETNAM   2 FFG yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)pheny
HETNAM   3 FFG l)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]py
HETNAM   4 FFG ridin-7(4h)-one
FORMUL      FFG    C32 H28 F3 N7 O3

RESIDUE   FFH     90
CONECT      C1     3 C    C5   H1
CONECT      C2     3 C3   C    H2
CONECT      C4     3 N4   C3   C5
CONECT      C9     3 O9   N4   N9
CONECT      C11    3 C12  C16  N9
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  O14
CONECT      C16    3 C11  C15  H5
CONECT      O9     1 C9
CONECT      N4     3 C4   C9   H6
CONECT      C3     3 C2   C4   H7
CONECT      C      3 C1   C2   S8
CONECT      S8     4 C    N10  O6   O7
CONECT      N10    3 S8   H8   H9
CONECT      O6     1 S8
CONECT      O7     1 S8
CONECT      C5     3 C1   C4   H10
CONECT      N9     3 C9   C11  H11
CONECT      C15    3 C14  C16  H12
CONECT      O14    2 C14  C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 N4
CONECT      H7     1 C3
CONECT      H8     1 N10
CONECT      H9     1 N10
CONECT      H10    1 C5
CONECT      H11    1 N9
CONECT      H12    1 C15
CONECT      C6     4 O14  C7   H13  H14
CONECT      C7     4 C6   C8   H15  H16
CONECT      C8     4 C7   C10  H17  H18
CONECT      C10    4 C8   N1   H19  H20
CONECT      N1     3 C10  C17  H21
CONECT      C17    3 N1   O1   C18
CONECT      O1     1 C17
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 N1
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C18  O2   H24  H25
CONECT      O2     2 C19  C21
CONECT      C21    4 O2   C22  H26  H27
CONECT      C22    4 C21  O3   H28  H29
CONECT      O3     2 C22  C24
CONECT      C24    4 O3   C25  H30  H31
CONECT      C25    4 C24  O4   H32  H33
CONECT      O4     2 C25  C27
CONECT      C27    4 O4   C28  H34  H35
CONECT      C28    4 C27  O5   H36  H37
CONECT      O5     2 C28  C30
CONECT      C30    4 O5   C31  H38  H39
CONECT      C31    4 C30  O8   H40  H41
CONECT      O8     2 C31  C33
CONECT      C33    4 O8   N2   H42  H43
CONECT      N2     3 C33  H44  H45
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 N2
CONECT      H45    1 N2
END   
HET    FFH             90
HETNAM     FFH 3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]etho
HETNAM   2 FFH xy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]pheno
HETNAM   3 FFH xy]butyl]propanamide
FORMUL      FFH    C29 H45 N5 O10 S1

RESIDUE   FFI    149
CONECT      S1     2 C68  C70
CONECT      P2     4 O6   O9   O10  O11
CONECT      P3     4 O8   O12  O13  O14
CONECT      P4     4 O12  O15  O17  O18
CONECT      O5     2 C31  C32
CONECT      O6     2 P2   C29
CONECT      O7     2 C30  H1
CONECT      O8     2 P3   C33
CONECT      O9     1 P2
CONECT      O10    2 P2   H2
CONECT      O11    2 P2   H3
CONECT      O12    2 P3   P4
CONECT      O13    1 P3
CONECT      O14    2 P3   H5
CONECT      O15    2 P4   C46
CONECT      O16    2 C49  H6
CONECT      O17    1 P4
CONECT      O18    2 P4   H7
CONECT      O19    1 C60
CONECT      O20    1 C68
CONECT      O21    1 C69
CONECT      N22    3 C32  C34  C35
CONECT      N23    2 C35  C36
CONECT      N24    2 C34  C39
CONECT      N25    2 C37  C39
CONECT      N26    3 C37  H9   H10
CONECT      N27    3 C60  C65  H4
CONECT      N28    3 C69  C71  H11
CONECT      C29    4 O6   C30  C31  H12
CONECT      C30    4 O7   C29  C32  H13
CONECT      C31    4 O5   C29  C33  H14
CONECT      C32    4 O5   N22  C30  H15
CONECT      C33    4 O8   C31  H16  H81
CONECT      C34    3 N22  N24  C36
CONECT      C35    3 N22  N23  H17
CONECT      C36    3 N23  C34  C37
CONECT      C37    3 N25  N26  C36
CONECT      C38    4 C46  C49  C54  C55
CONECT      C39    3 N24  N25  H19
CONECT      C40    4 C41  C42  H20  H21
CONECT      C41    4 C40  C43  H22  H23
CONECT      C42    4 C40  C44  H24  H25
CONECT      C43    4 C41  C45  H26  H27
CONECT      C44    4 C42  C47  H28  H29
CONECT      C45    4 C43  C48  H30  H31
CONECT      C46    4 O15  C38  H32  H33
CONECT      C47    4 C44  C50  H34  H35
CONECT      C48    4 C45  C51  H36  H37
CONECT      C49    4 O16  C38  C60  H38
CONECT      C50    4 C47  C52  H39  H40
CONECT      C51    4 C48  C53  H41  H42
CONECT      C52    4 C50  C56  H43  H44
CONECT      C53    4 C51  C57  H45  H46
CONECT      C54    4 C38  H47  H48  H49
CONECT      C55    4 C38  H50  H51  H52
CONECT      C56    4 C52  C58  H53  H54
CONECT      C57    4 C53  C59  H55  H56
CONECT      C58    4 C56  C61  H57  H58
CONECT      C59    4 C57  C62  H59  H60
CONECT      C60    3 O19  N27  C49
CONECT      C61    4 C58  C63  H61  H62
CONECT      C62    4 C59  C64  H63  H64
CONECT      C63    4 C61  C66  H65  H66
CONECT      C64    4 C62  C68  H67  H68
CONECT      C65    4 N27  C67  H69  H75
CONECT      C66    4 C63  H70  H71  H72
CONECT      C67    4 C65  C69  H73  H74
CONECT      C68    3 S1   O20  C64
CONECT      C69    3 O21  N28  C67
CONECT      C70    4 S1   C71  H76  H77
CONECT      C71    4 N28  C70  H78  H79
CONECT      H1     1 O7
xxCONECT      H2     1 O10
xxCONECT      H3     1 O11
xxCONECT      H5     1 O14
CONECT      H6     1 O16
xxCONECT      H7     1 O18
CONECT      H9     1 N26
CONECT      H10    1 N26
CONECT      H11    1 N28
CONECT      H12    1 C29
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C35
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C42
CONECT      H25    1 C42
CONECT      H26    1 C43
CONECT      H27    1 C43
CONECT      H28    1 C44
CONECT      H29    1 C44
CONECT      H30    1 C45
CONECT      H31    1 C45
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 C48
CONECT      H37    1 C48
CONECT      H38    1 C49
CONECT      H39    1 C50
CONECT      H40    1 C50
CONECT      H41    1 C51
CONECT      H42    1 C51
CONECT      H43    1 C52
CONECT      H44    1 C52
CONECT      H45    1 C53
CONECT      H46    1 C53
CONECT      H47    1 C54
CONECT      H48    1 C54
CONECT      H49    1 C54
CONECT      H50    1 C55
CONECT      H51    1 C55
CONECT      H52    1 C55
CONECT      H53    1 C56
CONECT      H54    1 C56
CONECT      H55    1 C57
CONECT      H56    1 C57
CONECT      H57    1 C58
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H63    1 C62
CONECT      H64    1 C62
CONECT      H65    1 C63
CONECT      H66    1 C63
CONECT      H67    1 C64
CONECT      H68    1 C64
CONECT      H69    1 C65
CONECT      H70    1 C66
CONECT      H71    1 C66
CONECT      H72    1 C66
CONECT      H73    1 C67
CONECT      H74    1 C67
CONECT      H76    1 C70
CONECT      H77    1 C70
CONECT      H78    1 C71
CONECT      H79    1 C71
CONECT      H81    1 C33
CONECT      H4     1 N27
CONECT      H75    1 C65
END   
HET    FFI            149
HETSYN     FFI Behenoyl-CoA; Docosanoyl-CoA
HETNAM     FFI S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)
HETNAM   2 FFI -4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl
HETNAM   3 FFI -phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-
HETNAM   4 FFI oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanet
HETNAM   5 FFI hioate
FORMUL      FFI    C43 H78 N7 O17 P3 S1

RESIDUE   FFJ     46
CONECT      C4     3 N4   C5   N3
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H13
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  C3B
CONECT      O1B    2 PB   H14
CONECT      O2B    1 PB
CONECT      C3B    4 PB   F3B  F4B  PG
CONECT      F3B    1 C3B
CONECT      F4B    1 C3B
CONECT      PG     4 C3B  O2G  O1G  O3G
CONECT      O2G    2 PG   H15
CONECT      O1G    2 PG   H16
CONECT      O3G    1 PG
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O1A
xxCONECT      H14    1 O1B
xxCONECT      H15    1 O2G
xxCONECT      H16    1 O1G
END   
HET    FFJ             46
HETNAM     FFJ 2'-deoxy-5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hy
HETNAM   2 FFJ droxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
FORMUL      FFJ    C10 H16 F2 N3 O12 P3

RESIDUE   FFK     92
CONECT      C13    4 C12  H1   H2   H3
CONECT      C24    4 C25  O23  H4   H5
CONECT      C26    3 C28  C25  C27
CONECT      C28    4 C26  H6   H7   H8
CONECT      C01    4 C02  C06  O09  H9
CONECT      C02    4 C01  C03  O10  H10
CONECT      C03    4 C02  C04  N14  H11
CONECT      C04    4 C03  O05  O15  H12
CONECT      C06    4 C01  C07  O05  H13
CONECT      C07    4 C06  O08  H14  H15
CONECT      C12    3 C13  N14  O11
CONECT      C25    3 C24  C26  H16
CONECT      C27    4 C26  C29  H17  H48
CONECT      C29    4 C27  C30  H18  H49
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31  C34  H20  H21
CONECT      C33    4 C31  H22  H23  H24
CONECT      C34    4 C32  C35  H25  H26
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  C38
CONECT      C37    4 C36  H28  H29  H30
CONECT      C38    4 C36  C39  H31  H32
CONECT      C39    4 C38  C40  H33  H34
CONECT      C40    3 C39  C41  H35
CONECT      C41    3 C40  C42  C43
CONECT      C42    4 C41  H36  H37  H38
CONECT      C43    4 C41  H39  H40  H41
CONECT      N14    3 C03  C12  H42
CONECT      O05    2 C04  C06
CONECT      O08    2 C07  H43
CONECT      O09    2 C01  H44
CONECT      O10    2 C02  H45
CONECT      O11    1 C12
CONECT      O15    2 C04  P16
CONECT      O17    1 P16
CONECT      O18    2 P16  H46
CONECT      O19    2 P16  P20
CONECT      O21    1 P20
CONECT      O22    2 P20  H47
CONECT      O23    2 C24  P20
CONECT      P16    4 O15  O17  O18  O19
CONECT      P20    4 O19  O21  O22  O23
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C25
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C38
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C40
CONECT      H36    1 C42
CONECT      H37    1 C42
CONECT      H38    1 C42
CONECT      H39    1 C43
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 N14
CONECT      H43    1 O08
CONECT      H44    1 O09
CONECT      H45    1 O10
xxCONECT      H46    1 O18
xxCONECT      H47    1 O22
CONECT      H48    1 C27
CONECT      H49    1 C29
END   
HET    FFK             92
HETNAM     FFK [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxy
HETNAM   2 FFK methyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6
HETNAM   3 FFK ~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-te
HETNAM   4 FFK traenoxy]phosphoryl] hydrogen phosphate
FORMUL      FFK    C28 H49 N1 O12 P2

RESIDUE   FFL     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   F1  HD11 HD12
CONECT      CD2    4 CG   F2  HD21 HD22
CONECT      F1     1 CD1
CONECT      F2     1 CD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HXT    1 OXT
END   
HET    FFL             22
HETSYN     FFL (2S)-2-azanyl-5-fluoranyl-4-(fluoranylmethyl)pentanoic 
HETSYN   2 FFL acid
HETNAM     FFL 5,5'-difluoroleucines
FORMUL      FFL    C6 H11 F2 N O2

RESIDUE   FFM     29
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   C3   SG   H1
CONECT      O1     2 C2   HO1
CONECT      P1     4 C2   O2   O3   O4
CONECT      C2     4 C1   O1   P1   H20
CONECT      O2     2 P1   HO2
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 C1   CB
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H20    1 C2
xxCONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT      HO4    1 O4
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    FFM             29
HETNAM     FFM S-[(1R,2R)-2-hydroxy-1-methyl-2-phosphonoethyl]-L-cyste
HETNAM   2 FFM ine
FORMUL      FFM    C6 H14 N1 O6 P1 S1

RESIDUE   FFN     27
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  N03  N18
CONECT      N03    2 C02  C04
CONECT      N18    3 C02  C16  H4
CONECT      C16    3 N18  O17  C15
CONECT      O17    1 C16
CONECT      C15    3 C16  C04  C07
CONECT      C04    3 N03  C15  S05
CONECT      S05    2 C04  C06
CONECT      C06    3 S05  C07  H5
CONECT      C07    3 C15  C06  C08
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  F12  C13
CONECT      F12    1 C11
CONECT      C13    3 C11  C14  H8
CONECT      C14    3 C08  C13  H9
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N18
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C14
END   
HET    FFN             27
HETNAM     FFN 5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidi
HETNAM   2 FFN n-4-one
FORMUL      FFN    C13 H9 F1 N2 O1 S1

RESIDUE   FFO     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   H22
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C5A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H23
CONECT      N8     3 C7   C8A  H24
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      C5A    3 N5   O5B  H5A
CONECT      O5B    1 C5A
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT      H5A    1 C5A
CONECT      H22    1 N3
CONECT      H23    1 C7
CONECT      H24    1 N8
END   
HET    FFO             57
HETSYN     FFO [6S]-5-FORMYL-TETRAHYDROFOLATE; 6S-FOLINIC ACID
HETNAM     FFO N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahyd
HETNAM   2 FFO ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
FORMUL      FFO    C20 H23 N7 O7

RESIDUE   FFP     13
CONECT      F1     1 C6
CONECT      C6     3 F1   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   F2   C1
CONECT      F2     1 C2
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   HO
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO     1 O
END   
HET    FFP             13
HETNAM     FFP 2,6-DIFLUOROPHENOL
FORMUL      FFP    C6 H4 F2 O1

RESIDUE   FFQ     17
CONECT      C1     4 C2   C3   H    H3B
CONECT      O1     2 C2   H2
CONECT      P1     4 C2   O2   O3   O4
CONECT      C2     4 C1   O1   P1   H1
CONECT      O2     2 P1   HO1
CONECT      C3     4 C1   H20  HO2  H3
CONECT      O3     1 P1
CONECT      O4     2 P1   H3A
CONECT      H      1 C1
CONECT      H2     1 O1
CONECT      H1     1 C2
xxCONECT      HO1    1 O2
CONECT      H20    1 C3
CONECT      HO2    1 C3
CONECT      H3     1 C3
xxCONECT      H3A    1 O4
CONECT      H3B    1 C1
END   
HET    FFQ             17
HETSYN     FFQ Fosfomycin, bound form
HETNAM     FFQ [(1R)-1-hydroxypropyl]phosphonic acid
FORMUL      FFQ    C3 H9 O4 P1

RESIDUE   FFR     68
CONECT      N1     2 C04  C06
CONECT      C15    3 C14  C16  H1
CONECT      C17    4 C16  C18  H2   H3
CONECT      C21    3 N20  O22  C31
CONECT      C24    3 C23  C25  C30
CONECT      C26    3 C28  C25  H4
CONECT      C28    3 C26  C1   C29
CONECT      C1     2 C28  N2
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      N2     1 C1
CONECT      O03    2 C02  H5
CONECT      C04    3 N1   C02  C09
CONECT      C06    3 N1   C07  N34
CONECT      C07    3 C06  C08  N10
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C04  C08  H7
CONECT      N10    2 C07  C11
CONECT      C11    3 N10  C12  N34
CONECT      C12    4 C11  N13  H8   H9
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 C15  N13  H11  H12
CONECT      C16    3 C15  C17  C19
CONECT      C18    4 C17  N13  H13  H14
CONECT      C19    3 C16  N20  C33
CONECT      N20    2 C21  C19
CONECT      O22    2 C21  C23
CONECT      C23    4 C24  O22  H15  H16
CONECT      C25    3 C24  C26  H17
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C24  C29  F1
CONECT      C31    3 C21  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C19  C32  H21
CONECT      N34    3 C06  C11  C35
CONECT      C35    4 N34  C36  H22  H23
CONECT      C36    4 C35  C37  O39  H24
CONECT      C37    4 C36  C38  H25  H26
CONECT      C38    4 C37  O39  H27  H28
CONECT      O39    2 C36  C38
CONECT      F1     1 C30
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C26
CONECT      H5     1 O03
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C29
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C37
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
END   
HET    FFR             68
HETNAM     FFR 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2
HETNAM   2 FFR -yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})
HETNAM   3 FFR -oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic
HETNAM   4 FFR  acid
FORMUL      FFR    C30 H27 F1 N6 O4

RESIDUE   FFS     40
CONECT      N1     2 C5   C6
CONECT      N3     2 C5   C17
CONECT      C4     3 N    C18  C3
CONECT      C5     3 N1   N3   N
CONECT      C6     3 N1   C12  N2
CONECT      C7     4 C8   N2   H1   H2
CONECT      C8     3 C7   O    C11
CONECT      C10    3 C11  C9   H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 N3   C12  C16
CONECT      N      3 C4   C5   H6
CONECT      C      3 C1   C18  CL
CONECT      O      2 C8   C9
CONECT      C1     3 C    C2   H7
CONECT      C11    3 C8   C10  H8
CONECT      C12    3 C6   C13  C17
CONECT      C14    3 C13  C15  H9
CONECT      C16    3 C15  C17  H10
CONECT      C18    3 C4   C    H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C9     3 C10  O    H14
CONECT      N2     3 C6   C7   H15
CONECT      CL     1 C
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 N
CONECT      H7     1 C1
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 N2
END   
HET    FFS             40
HETNAM     FFS N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazol
HETNAM   2 FFS ine-2,4-diamine
FORMUL      FFS    C19 H15 Cl1 N4 O1

RESIDUE   FFT     47
CONECT      O3     2 P    H1
CONECT      P      4 O3   O1   O2   O
CONECT      O1     2 P    H2
CONECT      O2     1 P
CONECT      O      2 P    C14
CONECT      C14    4 O    C13  H3   H4
CONECT      C13    3 C14  C11  H5
CONECT      C11    3 C13  C12  C10
CONECT      C12    4 C11  H6   H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     3 C9   C6   H13
CONECT      C6     3 C8   C7   C5
CONECT      C7     4 C6   H14  H15  H16
CONECT      C5     4 C6   C4   H17  H18
CONECT      C4     4 C5   C3   H19  H20
CONECT      C3     3 C4   C1   H21
CONECT      C1     3 C3   C2   C
CONECT      C2     4 C1   H22  H23  H24
CONECT      C      4 C1   H25  H26  H27
xxCONECT      H1     1 O3
xxCONECT      H2     1 O1
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
END   
HET    FFT             47
HETSYN     FFT farnesyl monophosphate
HETNAM     FFT (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr
HETNAM   2 FFT ogen phosphate
FORMUL      FFT    C15 H27 O4 P1

RESIDUE   FFU     42
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    4 C11  C13  C14  C15
CONECT      C13    4 C12  H5   H6   H7
CONECT      C14    4 C12  H8   H9   H10
CONECT      C15    4 C12  C16  H11  H12
CONECT      C02    3 C03  C22  F01
CONECT      C03    3 C02  C04  H13
CONECT      C04    3 C03  C19  N05
CONECT      C06    3 C07  C18  N05
CONECT      C07    3 C06  N08  O17
CONECT      C09    4 C10  C16  N08  H14
CONECT      C16    4 C15  C09  H15  H16
CONECT      C18    3 C06  C19  H17
CONECT      C19    3 C04  C18  C20
CONECT      C20    3 C19  C22  F21
CONECT      C22    3 C02  C20  H18
CONECT      F01    1 C02
CONECT      F21    1 C20
CONECT      N05    3 C04  C06  H19
CONECT      N08    3 C07  C09  H20
CONECT      O17    1 C07
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C03
CONECT      H14    1 C09
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C22
CONECT      H19    1 N05
CONECT      H20    1 N08
END   
HET    FFU             42
HETNAM     FFU N-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1H-indole
HETNAM   2 FFU -2-carboxamide
FORMUL      FFU    C17 H20 F2 N2 O1

RESIDUE   FFV     43
CONECT      N1     2 C2   C3
CONECT      N3     2 C10  C3
CONECT      C4     3 C5   C9   N2
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   F
CONECT      C8     3 C7   C9   CL
CONECT      C10    3 N3   C15  C11
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C10  C14  C2
CONECT      C17    4 C16  C18  H4   H5
CONECT      N      3 C1   C2   H6
CONECT      C      4 C1   H7   H8   H9
CONECT      C1     4 N    C    C16  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H13
CONECT      C16    4 C17  C1   C18  H14
CONECT      C18    4 C17  C16  H15  H16
CONECT      C2     3 N1   C15  N
CONECT      C3     3 N1   N3   N2
CONECT      C9     3 C4   C8   H17
CONECT      F      1 C7
CONECT      N2     3 C4   C3   H18
CONECT      CL     1 C8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 N
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C9
CONECT      H18    1 N2
END   
HET    FFV             43
HETNAM     FFV N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropyl
HETNAM   2 FFV ethyl]quinazoline-2,4-diamine
FORMUL      FFV    C19 H18 Cl1 F1 N4

RESIDUE   FFW     44
CONECT      C03    3 C02  N04  O05
CONECT      C06    4 C07  C02  H1   H2
CONECT      C07    3 C06  C08  C09
CONECT      C08    3 C07  C10  C13
CONECT      C09    3 C07  N11  C12
CONECT      C10    3 C08  N11  C15
CONECT      N11    3 C09  C10  C17
CONECT      C13    3 C08  C14  H3
CONECT      C14    3 C13  C16  O26
CONECT      C17    3 N11  C19  O18
CONECT      C20    3 C22  C19  H4
CONECT      C21    3 C19  C23  H5
CONECT      C22    3 C20  C24  H6
CONECT      C02    3 C03  C06  N01
CONECT      C12    4 C09  H7   H8   H9
CONECT      C15    3 C10  C16  H10
CONECT      C16    3 C14  C15  H11
CONECT      C19    3 C17  C20  C21
CONECT      C23    3 C21  C24  H12
CONECT      C24    3 C22  C23  CL2
CONECT      C27    4 O26  H13  H14  H15
CONECT      N01    2 C02  O28
CONECT      N04    3 C03  O28  H16
CONECT      O05    1 C03
CONECT      O18    1 C17
CONECT      O26    2 C14  C27
CONECT      O28    2 N01  N04
CONECT      CL2    1 C24
CONECT      H1     1 C06
CONECT      H2     1 C06
CONECT      H3     1 C13
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 N04
END   
HET    FFW             44
HETNAM     FFW 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol
HETNAM   2 FFW -3-yl]methyl]-1,2,5-oxadiazol-3-one
FORMUL      FFW    C20 H16 Cl1 N3 O4

RESIDUE   FFX     19
CONECT      F1     1 C1
CONECT      C1     4 F1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   F5   O5   H5
CONECT      F5     1 C5
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
END   
HET    FFX             19
HETNAM     FFX (2R,3S,5R,6S)-2,6-DIFLUOROOXANE-3,4,5-TRIOL
FORMUL      FFX    C5 H8 F2 O4

RESIDUE   FFY     56
CONECT      N1     2 C2   C3
CONECT      N3     2 C10  C3
CONECT      C4     3 C5   C9   N2
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   F
CONECT      C8     3 C7   C9   CL
CONECT      C10    3 N3   C15  C11
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C10  C14  C2
CONECT      C17    3 C16  C18  H4
CONECT      C20    4 C16  C19  H5   H6
CONECT      C21    4 C22  C1   C23  H7
CONECT      C22    4 C21  C23  H8   H9
CONECT      N      3 C1   C2   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      C1     4 C21  N    C    H14
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  H16
CONECT      C16    3 C17  C20  C11
CONECT      C18    4 C17  N4   H17  H18
CONECT      C19    4 C20  N4   H19  H20
CONECT      C2     3 N1   C15  N
CONECT      C23    4 C21  C22  H21  H22
CONECT      C3     3 N1   N3   N2
CONECT      C9     3 C4   C8   H23
CONECT      F      1 C7
CONECT      N2     3 C4   C3   H24
CONECT      N4     3 C18  C19  H25
CONECT      CL     1 C8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 N
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C1
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C9
CONECT      H24    1 N2
CONECT      H25    1 N4
END   
HET    FFY             56
HETNAM     FFY N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropyl
HETNAM   2 FFY ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,
HETNAM   3 FFY 4-diamine
FORMUL      FFY    C24 H25 Cl1 F1 N5

RESIDUE   FFZ     63
CONECT      C1     4 O1   H1   H2   H3
CONECT      C12    3 C13  C17  C11
CONECT      C13    3 C12  C14  H4
CONECT      C16    3 C17  C15  H5
CONECT      C17    3 C12  C16  H6
CONECT      C10    3 C9   N1   O2
CONECT      C11    4 C12  N1   H7   H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C16  C14  H10
CONECT      C18    3 C28  C5   N2
CONECT      C19    4 C20  C21  N3   H11
CONECT      C2     3 C3   C7   O1
CONECT      C20    4 C19  H12  H13  H14
CONECT      C21    4 C19  H15  H16  H17
CONECT      C22    3 C23  N3   O3
CONECT      C23    4 C22  C24  C28  H18
CONECT      C24    4 C23  C25  H19  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    4 C26  C28  H23  H24
CONECT      C28    4 C18  C23  C27  H25
CONECT      C3     3 C2   C4   H26
CONECT      C4     3 C3   C5   H27
CONECT      C5     3 C18  C4   C6
CONECT      C6     3 C5   C7   H28
CONECT      C7     3 C2   C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     2 C10  C8
CONECT      N1     3 C10  C11  H29
CONECT      N2     2 C18  N3
CONECT      N3     3 C19  C22  N2
CONECT      O1     2 C1   C2
CONECT      O2     1 C10
CONECT      O3     1 C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C13
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C6
CONECT      H29    1 N1
END   
HET    FFZ             63
HETNAM     FFZ 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a
HETNAM   2 FFZ -TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYL
HETNAM   3 FFZ METHYL)PROP-2-YNAMIDE
FORMUL      FFZ    C28 H29 N3 O3

RESIDUE   FG0     48
CONECT      C10    3 C15  C09  O11
CONECT      C13    4 C12  O14  H1   H22
CONECT      C15    3 C10  C16  H2
CONECT      C17    4 C18  N05  H3   H4
CONECT      C20    4 C21  O19  H5   H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    3 C21  C01  S23
CONECT      C24    3 C25  S23  H9
CONECT      C01    3 C22  C02  C25
CONECT      C02    4 C01  C03  C18  O19
CONECT      C03    4 C02  C04  H10  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      C06    4 C07  N05  H14  H15
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C10  C08  O14
CONECT      C12    4 C13  O11  H17  H23
CONECT      C16    3 C15  C07  H18
CONECT      C18    4 C17  C02  H19  H20
CONECT      C25    3 C24  C01  H21
CONECT      N05    3 C17  C04  C06
CONECT      O11    2 C10  C12
CONECT      O14    2 C13  C09
CONECT      O19    2 C20  C02
CONECT      S23    2 C22  C24
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C24
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C08
CONECT      H17    1 C12
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C25
CONECT      H22    1 C13
CONECT      H23    1 C12
END   
HET    FG0             48
HETNAM     FG0 1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-di
HETNAM   2 FG0 hydrothieno[3,2-c]pyran-4,4'-piperidine]
FORMUL      FG0    C20 H23 N1 O3 S1

RESIDUE   FG1     53
CONECT      O30    2 C27  H30
CONECT      C27    3 O30  O28  C26
CONECT      O28    1 C27
CONECT      C26    3 C27  O29  N25
CONECT      O29    1 C26
CONECT      N25    3 C26  C22  H25
CONECT      C22    3 N25  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C24  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C22  C20  H21
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  N16 H171 H172
CONECT      N16    3 C17  C12  H16
CONECT      C12    3 N16  O13  C11
CONECT      O13    1 C12
CONECT      C11    4 C12  N10  C14  H11
CONECT      N10    3 C11  C8   H10
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   N5   H61  H62
CONECT      N5     3 C6   C3   HN5
CONECT      C3     3 N5   O4   C2
CONECT      O4     1 C3
CONECT      C2     4 C3   BR1 H21A  H22
CONECT      BR1    1 C2
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      H30    1 O30
CONECT      H25    1 N25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT      H11    1 C11
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN5    1 N5
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
END   
HET    FG1             53
HETNAM     FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-H
HETNAM   2 FG1 YDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
FORMUL      FG1    C18 H23 Br1 N4 O7

RESIDUE   FG2     39
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      OAC    1 CAQ
CONECT      OAD    1 SAX
CONECT      OAE    1 SAX
CONECT      CAF    3 CAG  CAR  HAF
CONECT      CAG    3 CAF  CAT  HAG
CONECT      CAH    3 CAI  CAS  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 NAM  CAR  HAJ
CONECT      CAK    3 CAS  CAV  HAK
CONECT      CAL    3 CAU  CAV  HAL
CONECT      NAM    2 CAJ  CAT
CONECT      NAN    3 CAQ  SAX HNAN
CONECT      NAO    3 CAU  CAW HNAO
CONECT      OAP    2 CAA  CAS
CONECT      CAQ    3 OAC  NAN  CAU
CONECT      CAR    3 CAB  CAF  CAJ
CONECT      CAS    3 CAH  CAK  OAP
CONECT      CAT    3 CAG  NAM  SAX
CONECT      CAU    3 CAL  NAO  CAQ
CONECT      CAV    3 CAK  CAL  CAW
CONECT      CAW    3 CAI  NAO  CAV
CONECT      SAX    4 OAD  OAE  NAN  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
END   
HET    FG2             39
HETNAM     FG2 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-
HETNAM   2 FG2 2-carboxamide
FORMUL      FG2    C16 H15 N3 O4 S1

RESIDUE   FG3     45
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAX  CAZ
CONECT      O      2 C    HO
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      OAD    1 CAT
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAK    3 CAJ  CAZ  HAK
CONECT      CAL    3 NAP  CAU  HAL
CONECT      CAM    3 CAV  CAY  HAM
CONECT      CAN    3 CAX  CAY  HAN
CONECT      NAP    2 CAL  CAW
CONECT      NAQ    3 CAT  SBB HNAQ
CONECT      OAR    2 CAA  CAV
CONECT      CAT    3 OAD  NAQ  CAX
CONECT      CAU    3 CAB  CAH  CAL
CONECT      CAV    3 CAJ  CAM  OAR
CONECT      CAW    3 CAI  NAP  SBB
CONECT      CAX    3 N    CAN  CAT
CONECT      CAY    3 CAM  CAN  CAZ
CONECT      CAZ    3 N    CAK  CAY
CONECT      SBB    4 OAE  OAF  NAQ  CAW
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAQ    1 NAQ
END   
HET    FG3             45
HETNAM     FG3 (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl
HETNAM   2 FG3 }-1H-indol-1-yl)acetic acid
FORMUL      FG3    C18 H17 N3 O6 S1

RESIDUE   FG4     45
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAW  CBA
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAP HAAA HAAB HAAC
CONECT      OAC    1 CAT
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAJ  CAU  HAG
CONECT      CAH    3 CAE  CAX  HAH
CONECT      CAI    3 CAF  CAZ  HAI
CONECT      CAJ    3 CAG  CBA  HAJ
CONECT      CAK    3 CAU  CAY  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAW  CAY  HAM
CONECT      CAN    4 OAQ  CAV  HAN HANA
CONECT      OAP    2 CAA  CAU
CONECT      OAQ    2 CAN  CAT
CONECT      OAR    2 CAV  CAZ
CONECT      CAT    3 OAC  OAQ  CAW
CONECT      CAU    3 CAG  CAK  OAP
CONECT      CAV    3 CAL  CAN  OAR
CONECT      CAW    3 N    CAM  CAT
CONECT      CAX    3 CAH  CAL  CAZ
CONECT      CAY    3 CAK  CAM  CBA
CONECT      CAZ    3 CAI  OAR  CAX
CONECT      CBA    3 N    CAJ  CAY
CONECT      OXT    2 C   HOXT
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HOXT    1 OXT
END   
HET    FG4             45
HETNAM     FG4 {2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-in
HETNAM   2 FG4 dol-1-yl}acetic acid
FORMUL      FG4    C21 H17 N1 O6

RESIDUE   FG5     47
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAV  CBA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      OAC    1 SBC
CONECT      OAD    1 SBC
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAH    3 CAK  CAU  HAH
CONECT      CAI    3 CAF  CAX  HAI
CONECT      CAJ    3 CAG  CAZ  HAJ
CONECT      CAK    3 CAH  CBA  HAK
CONECT      CAL    3 CAU  CAY  HAL
CONECT      CAM    3 CAV  CAY  HAM
CONECT      CAN    3 CAW  CAX  HAN
CONECT      CAO    4 NAQ  CAV  HAO HAOA
CONECT      NAQ    3 CAO  SBC HNAQ
CONECT      OAR    2 CAA  CAU
CONECT      OAS    2 CAW  CAZ
CONECT      CAU    3 CAH  CAL  OAR
CONECT      CAV    3 N    CAM  CAO
CONECT      CAW    3 CAN  OAS  SBC
CONECT      CAX    3 CAI  CAN  CAZ
CONECT      CAY    3 CAL  CAM  CBA
CONECT      CAZ    3 CAJ  OAS  CAX
CONECT      CBA    3 N    CAK  CAY
CONECT      SBC    4 OAC  OAD  NAQ  CAW
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAQ    1 NAQ
END   
HET    FG5             47
HETNAM     FG5 (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy
HETNAM   2 FG5 -1H-indol-1-yl)acetic acid
FORMUL      FG5    C20 H18 N2 O6 S1

RESIDUE   FG6     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAX  CBB
CONECT      O      2 C    HO
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      OAC    1 CAU
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAH    3 CAG  CAK  HAH
CONECT      CAI    3 CAL  CAV  HAI
CONECT      CAJ    3 CAG  CAY  HAJ
CONECT      CAK    3 CAH  CBA  HAK
CONECT      CAL    3 CAI  CBB  HAL
CONECT      CAM    3 CAV  CAZ  HAM
CONECT      CAN    3 CAW  CAY  HAN
CONECT      CAO    3 CAX  CAZ  HAO
CONECT      NAQ    3 CAU  SBD HNAQ
CONECT      OAR    2 CAA  CAV
CONECT      OAS    2 CAW  CBA
CONECT      CAU    3 OAC  NAQ  CAX
CONECT      CAV    3 CAI  CAM  OAR
CONECT      CAW    3 CAN  OAS  SBD
CONECT      CAX    3 N    CAO  CAU
CONECT      CAY    3 CAJ  CAN  CBA
CONECT      CAZ    3 CAM  CAO  CBB
CONECT      CBA    3 CAK  OAS  CAY
CONECT      CBB    3 N    CAL  CAZ
CONECT      SBD    4 OAD  OAE  NAQ  CAW
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAQ    1 NAQ
END   
HET    FG6             46
HETNAM     FG6 {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-
HETNAM   2 FG6 indol-1-yl}acetic acid
FORMUL      FG6    C20 H16 N2 O7 S1

RESIDUE   FG7     23
CONECT      C1     3 N2   C3   C11
CONECT      N2     3 C1   HN2 HN2A
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   O6   O12
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C1   C10  H11
CONECT      O12    1 C5
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    FG7             23
HETNAM     FG7 ethyl 3-aminobenzoate
FORMUL      FG7    C9 H11 N1 O2

RESIDUE   FG8     32
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      N      3 C    O1   H7
CONECT      C      3 C1   N    O
CONECT      C8     3 C3   C7   S
CONECT      C10    3 C11  C9   H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  CL
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C9   H11
CONECT      C9     3 C10  C14  S
CONECT      O      1 C
CONECT      O1     2 N    H12
CONECT      S      2 C8   C9
CONECT      CL     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 O1
END   
HET    FG8             32
HETNAM     FG8 (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidan
HETNAM   2 FG8 yl-prop-2-enamide
FORMUL      FG8    C15 H12 Cl1 N1 O2 S1

RESIDUE   FG9     47
CONECT      N      3 C    H1   H2
CONECT      C      3 N    C17  C1
CONECT      C17    3 C    C7   N5
CONECT      C7     3 C17  C6   C8
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   C4   C1
CONECT      C4     3 C5   N1   H4
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C    C5   C2
CONECT      N5     2 C17  C9
CONECT      C9     3 N5   N2   N3
CONECT      N2     2 C9   C8
CONECT      C8     3 C7   N2   H7
CONECT      N3     3 C9   C10  H8
CONECT      C10    4 N3   C11  H9   H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  N4   H13  H14
CONECT      N4     3 C12  C16  C13
CONECT      C16    4 N4   C15  H16  H17
CONECT      C15    4 C16  O    H18  H19
CONECT      O      2 C15  C14
CONECT      C14    4 O    C13  H20  H21
CONECT      C13    4 N4   C14  H22  H23
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C8
CONECT      H8     1 N3
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 C13
END   
HET    FG9             47
HETNAM     FG9 ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-
HETNAM   2 FG9 2,10-diamine
FORMUL      FG9    C18 H22 N6 O1

RESIDUE   FGA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    FGA             19
HETSYN     FGA D-GLUTAMIC ACID
HETNAM     FGA GAMMA-D-GLUTAMIC ACID
FORMUL      FGA    C5 H9 N1 O4

RESIDUE   FGD     53
CONECT      C13    3 C12  C14 H131
CONECT      C15    3 C12  C16 H151
CONECT      C17    3 C14  C16  N18
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  C30
CONECT      C24    3 C23  C25 H241
CONECT      C02    3 C04  O01  O03
CONECT      C04    4 C02  C05  N10 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  O08  O09
CONECT      C11    3 C12  N10  O32
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C17 H141
CONECT      C16    3 C15  C17 H161
CONECT      C19    4 C20  N18 H192 H191
CONECT      C23    3 C22  C24  N26
CONECT      C25    3 C20  C24 H251
CONECT      C27    3 N26  N28  N29
CONECT      C30    3 C22  N29  O31
CONECT      N10    3 C04  C11 H101
CONECT      N18    3 C17  C19 H181
CONECT      N26    3 C23  C27 H261
CONECT      N28    3 C27 H281 H283
CONECT      N29    2 C27  C30
CONECT      O01    1 C02
CONECT      O03    2 C02  H1
CONECT      O08    1 C07
CONECT      O09    2 C07  H2
CONECT      O31    1 C30
CONECT      O32    1 C11
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H101    1 N10
CONECT     H181    1 N18
CONECT     H261    1 N26
CONECT     H281    1 N28
CONECT     H283    1 N28
CONECT      H1     1 O03
CONECT      H2     1 O09
END   
HET    FGD             53
HETNAM     FGD N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl
HETNAM   2 FGD ]amino}benzene-1-carbonyl)-D-glutamic acid
FORMUL      FGD    C21 H21 N5 O6

RESIDUE   FGE     36
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C1   C2   C7
CONECT      C7     3 C3   C8   S23
CONECT      C8     3 C7   C13  N15
CONECT      C9     3 N18  N15  S23
CONECT      C10    3 C4   N16  O19
CONECT      C11    3 C14  N18  O20
CONECT      C12    3 C5   N16  H3
CONECT      C13    4 C8   H4   H5   H6
CONECT      C14    4 C11  H7   H8   H9
CONECT      N18    3 C9   C11  H10
CONECT      C4     3 C10  C5   C6
CONECT      C5     3 C1   C12  C4
CONECT      C6     3 C2   C4   S24
CONECT      N15    2 C8   C9
CONECT      N16    2 C10  C12
CONECT      N17    3 S24  H11  H12
CONECT      O19    1 C10
CONECT      O20    1 C11
CONECT      O21    1 S24
CONECT      O22    1 S24
CONECT      S23    2 C7   C9
CONECT      S24    4 C6   N17  O21  O22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 N18
CONECT      H11    1 N17
CONECT      H12    1 N17
END   
HET    FGE             36
HETNAM     FGE ~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-
HETNAM   2 FGE 5-yl)-1,3-thiazol-2-yl]ethanamide
FORMUL      FGE    C14 H12 N4 O4 S2

RESIDUE   FGF     67
CONECT      O      1 C
CONECT      C      3 O    CA   NAN
CONECT      CA     4 C    N    H1   H2
CONECT      N      3 CA   CAT  CAP
CONECT      CAT    4 N    H4   H5   H6
CONECT      CAP    4 N    CAO  H7   H8
CONECT      CAO    4 CAP  NAN  H9   H10
CONECT      NAN    3 C    CAO  CAM
CONECT      CAM    4 NAN  CAA  H11  H12
CONECT      CAA    3 CAM  CAB  CAF
CONECT      CAB    3 CAA  CAC  H13
CONECT      CAF    3 CAA  CAL  NAE
CONECT      CAL    3 CAF  OAV  H14
CONECT      OAV    1 CAL
CONECT      NAE    2 CAF  CAD
CONECT      CAD    3 NAE  CAC  NAJ
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAG    4 CAC  CAH  H17  H18
CONECT      CAH    4 CAG  CAI  H19  H20
CONECT      CAI    4 CAH  NAJ  H21  H22
CONECT      NAJ    3 CAD  CAI  CAK
CONECT      CAK    3 NAJ  OAX  NAW
CONECT      OAX    1 CAK
CONECT      NAW    3 CAK  CAY  H23
CONECT      CAY    3 NAW  CAZ  NBD
CONECT      CAZ    3 CAY  CBA  H24
CONECT      NBD    2 CAY  CBC
CONECT      CBC    3 NBD  CBB  H25
CONECT      CBB    3 CBC  CBE  CBA
CONECT      CBE    2 CBB  NBF
CONECT      NBF    1 CBE
CONECT      CBA    3 CAZ  CBB  NBG
CONECT      NBG    3 CBA  CBH  H26
CONECT      CBH    4 NBG  CBI  H27  H28
CONECT      CBI    4 CBH  OBJ  H29  H30
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  H31  H32  H33
CONECT      H1     1 CA
CONECT      H2     1 CA
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAT
CONECT      H7     1 CAP
CONECT      H8     1 CAP
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAB
CONECT      H14    1 CAL
CONECT      H17    1 CAG
CONECT      H18    1 CAG
CONECT      H19    1 CAH
CONECT      H20    1 CAH
CONECT      H21    1 CAI
CONECT      H22    1 CAI
CONECT      H23    1 NAW
CONECT      H24    1 CAZ
CONECT      H25    1 CBC
CONECT      H26    1 NBG
CONECT      H27    1 CBH
CONECT      H28    1 CBH
CONECT      H29    1 CBI
CONECT      H30    1 CBI
CONECT      H31    1 CBK
CONECT      H32    1 CBK
CONECT      H33    1 CBK
END   
HET    FGF             67
HETSYN     FGF Roblitinib; FGF-401
HETNAM     FGF N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-metha
HETNAM   2 FGF noyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl
HETNAM   3 FGF ]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
FORMUL      FGF    C25 H30 N8 O4

RESIDUE   FGG     65
CONECT      C01    4 O01  C02  H01 H01A
CONECT      F01    1 C02
CONECT      O01    2 C01  P02
CONECT      C02    3 C01  F01  C03
CONECT      P02    4 O01  O03  O06  O07
CONECT      C03    3 C02  C04  C16
CONECT      O03    2 P02  P04
CONECT      C04    4 C03  C05  H04 H04A
CONECT      P04    4 O03  O05  O08  O09
CONECT      C05    4 C04  C06  H05 H05A
CONECT      O05    1 P04
CONECT      C06    3 C05  C07  H06
CONECT      O06    1 P02
CONECT      C07    3 C06  C08  C17
CONECT      O07    2 P02 HO07
CONECT      C08    4 C07  C09  H08 H08A
CONECT      O08    2 P04 HO08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      O09    2 P04 HO09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C19  C20
CONECT      C16    4 C03  H16 H16A H16B
CONECT      C17    4 C07  H17 H17A H17B
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C19    4 C15  H19 H19A H19B
CONECT      C20    4 C15  H20 H20A H20B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
xxCONECT     HO07    1 O07
CONECT      H08    1 C08
CONECT     H08A    1 C08
xxCONECT     HO08    1 O08
CONECT      H09    1 C09
CONECT     H09A    1 C09
xxCONECT     HO09    1 O09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    FGG             65
HETSYN     FGG 2-fluoro-geranylgeranyl diphosphate
HETNAM     FGG (2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6,
HETNAM   2 FGG 10,14-tetraen-1-yl trihydrogen diphosphate
FORMUL      FGG    C20 H35 F1 O7 P2

RESIDUE   FGH     67
CONECT      O1     1 C21
CONECT      C21    3 O1   C22  C14
CONECT      C22    4 C21  C23  H1   H2
CONECT      C23    4 C22  C26  C25  C24
CONECT      C26    4 C23  H3   H4   H5
CONECT      C25    4 C23  H6   H7   H8
CONECT      C24    4 C23  C13  H9   H10
CONECT      C13    3 C24  C14  N1
CONECT      C14    3 C21  C13  C15
CONECT      C15    3 C14  C19  C16
CONECT      C19    4 C15  C18  H11  H12
CONECT      C18    4 C19  N2   H13  H14
CONECT      N2     3 C18  C20  C17
CONECT      C20    4 N2   H16  H17  H18
CONECT      C17    4 N2   C16  H19  H20
CONECT      C16    3 C15  C17  N1
CONECT      N1     3 C13  C16  C6
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   C4   H21
CONECT      C7     3 C6   C8   H22
CONECT      C8     3 C7   C12  C9
CONECT      C12    4 C8   C11  H23  H24
CONECT      C11    4 C12  N    H25  H26
CONECT      N      3 C11  C10  H27
CONECT      C10    3 N    O    C9
CONECT      O      1 C10
CONECT      C9     3 C8   C10  C4
CONECT      C4     3 C5   C9   C3
CONECT      C3     4 C4   C1   H28  H29
CONECT      C1     4 C3   C2   C    H30
CONECT      C2     4 C1   H31  H32  H33
CONECT      C      4 C1   H34  H35  H36
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C5
CONECT      H22    1 C7
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 N
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C1
CONECT      H31    1 C2
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 C
CONECT      H35    1 C
CONECT      H36    1 C
END   
HET    FGH             67
HETNAM     FGH 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tet
HETNAM   2 FGH rahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-b
HETNAM   3 FGH eta-carbolin-5-one
FORMUL      FGH    C27 H35 N3 O2

RESIDUE   FGJ     48
CONECT      C4     4 C5   C3   H1   H2
CONECT      C2     4 C3   C1   H3   H4
CONECT      C6     4 C7   O1   H5   H6
CONECT      C5     3 C4   O1   O
CONECT      C8     4 C7   O2   H7   H8
CONECT      C      4 C1   H9   H10  H11
CONECT      O4     1 C9
CONECT      C9     3 O4   C10  O3
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C14  H18  H19
CONECT      C14    4 C13  H20  H21  H22
CONECT      O3     2 C9   C7
CONECT      C7     4 C6   C8   O3   H23
CONECT      O2     2 C8   H24
CONECT      O1     2 C6   C5
CONECT      O      1 C5
CONECT      C3     4 C4   C2   H25  H26
CONECT      C1     4 C2   C    H27  H28
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C7
CONECT      H24    1 O2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C1
CONECT      H28    1 C1
END   
HET    FGJ             48
HETNAM     FGJ (2R)-3-hydroxypropane-1,2-diyl dihexanoate
FORMUL      FGJ    C15 H28 O5

RESIDUE   FGL     13
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OG1    2 CB   HG1
CONECT      OG2    1 CB
CONECT      CB     3 CA   OG1  OG2
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    FGL             13
HETNAM     FGL 2-AMINOPROPANEDIOIC ACID
FORMUL      FGL    C3 H5 N1 O4

RESIDUE   FGM     60
CONECT      CBU    4 CBV  HBU HBUA HBUB
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBY  HBX HBXA
CONECT      CBY    4 CBX  CBZ  HBY HBYA
CONECT      CBZ    4 CBY  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  CCB  HCA HCAA
CONECT      CCB    4 CCA  CCC  HCB HCBA
CONECT      CCC    4 CCB  CCD  HCC HCCA
CONECT      CCD    4 CCC  CCE  HCD HCDA
CONECT      CCE    4 CCD  OCF  CCG  HCE
CONECT      OCF    2 CCE HOCF
CONECT      CCG    4 CCE  CCH  CCQ  HCG
CONECT      CCH    4 CCG  CCI  HCH HCHA
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  CCL  HCK HCKA
CONECT      CCL    4 CCK  CCM  HCL HCLA
CONECT      CCM    4 CCL  HCM HCMA HCMB
CONECT      CCQ    3 CCG  OCR  OCS
CONECT      OCR    1 CCQ
CONECT      OCS    2 CCQ HOCS
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT     HBUB    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT      HCC    1 CCC
CONECT     HCCA    1 CCC
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT      HCE    1 CCE
CONECT     HOCF    1 OCF
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT     HCJA    1 CCJ
CONECT      HCK    1 CCK
CONECT     HCKA    1 CCK
CONECT      HCL    1 CCL
CONECT     HCLA    1 CCL
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT     HCMB    1 CCM
CONECT     HOCS    1 OCS
END   
HET    FGM             60
HETNAM     FGM (2R,3R)-2-hexyl-3-hydroxytridecanoic acid
FORMUL      FGM    C19 H38 O3

RESIDUE   FGN     35
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   O1
CONECT      C9     4 O1   C10  H7   H8
CONECT      O1     2 C8   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  CL
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C14  CL1
CONECT      N      3 C    O2   H12
CONECT      C      3 C1   N    O
CONECT      O      1 C
CONECT      O2     2 N    H13
CONECT      CL     1 C11
CONECT      CL1    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 N
CONECT      H13    1 O2
END   
HET    FGN             35
HETNAM     FGN (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-
HETNAM   2 FGN ~{N}-oxidanyl-prop-2-enamide
FORMUL      FGN    C16 H13 Cl2 N1 O3

RESIDUE   FGO     71
CONECT      C10    4 C18  C9   O7   H1
CONECT      C11    4 C17  O7   N2   H2
CONECT      C12    3 C13  N2   N5
CONECT      C13    3 C12  C15  N3
CONECT      C14    3 N2   N3   H3
CONECT      C15    3 C13  N4   O8
CONECT      C16    3 N5   N6   N4
CONECT      C17    4 C11  C18  C21  H4
CONECT      C18    4 C10  C17  C19  H5
CONECT      C21    4 C17  C20  H6   H7
CONECT      O12    1 P
CONECT      P      4 O12  O11  O    O6
CONECT      O11    2 P    H8
CONECT      O      2 P    C
CONECT      C      4 O    C3   C1   H9
CONECT      C3     4 C    C4   O2   H10
CONECT      C4     4 C3   O3   H11  H12
CONECT      O3     2 C4   H13
CONECT      O2     2 C3   C2
CONECT      C2     4 O2   N    C1   H14
CONECT      N      3 C2   C8   C5
CONECT      C8     3 N    C7   H15
CONECT      C7     3 C8   C6   H16
CONECT      C6     3 C7   O5   N1
CONECT      O5     1 C6
CONECT      N1     3 C6   C5   H17
CONECT      C5     3 N    N1   O4
CONECT      O4     1 C5
CONECT      C1     4 C    C2   O1   H18
CONECT      O1     2 C1   H19
CONECT      O6     2 P    C9
CONECT      C9     4 C10  O6   H20  H21
CONECT      C19    4 C18  C20  H22  H23
CONECT      C20    4 C21  C19  O9   O10
CONECT      O9     2 C20  H24
CONECT      O10    2 C20  H25
CONECT      O7     2 C10  C11
CONECT      N2     3 C11  C12  C14
CONECT      N3     2 C13  C14
CONECT      N5     2 C12  C16
CONECT      N6     3 C16  H26  H27
CONECT      N4     3 C15  C16  H28
CONECT      O8     1 C15
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C21
CONECT      H7     1 C21
xxCONECT      H8     1 O11
CONECT      H9     1 C
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 O3
CONECT      H14    1 C2
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 N1
CONECT      H18    1 C1
CONECT      H19    1 O1
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 O9
CONECT      H25    1 O10
CONECT      H26    1 N6
CONECT      H27    1 N6
CONECT      H28    1 N4
END   
HET    FGO             71
HETNAM     FGO [(1S,3R,3aR,6aS)-3-(2-azanyl-6-oxidanylidene-1H-purin-9
HETNAM   2 FGO -yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopent
HETNAM   3 FGO a[c]furan-1-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidany
HETNAM   4 FGO lidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxo
HETNAM   5 FGO lan-3-yl] hydrogen phosphate
FORMUL      FGO    C22 H28 N7 O13 P1

RESIDUE   FGP     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  OG2  HB
CONECT      OG1    2 CB   HOG
CONECT      OG2    2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      P      4 OG2  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOG    1 OG1
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    FGP             20
HETNAM     FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID
FORMUL      FGP    C3 H8 N1 O7 P1

RESIDUE   FGQ     34
CONECT      C4     3 C5   C3   S11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   N7
CONECT      C8     3 C9   N7   H1
CONECT      C10    3 C5   C9   H2
CONECT      C13    3 C12  C14  H3
CONECT      C15    3 C14  C16  C18
CONECT      C17    3 C12  C16  H4
CONECT      C1     3 C6   C2   O22
CONECT      C12    3 C13  C17  S11
CONECT      C14    3 C13  C15  H5
CONECT      C16    3 C15  C17  H6
CONECT      C18    4 C15  H7   H8   H9
CONECT      C2     3 C1   C3   F21
CONECT      C3     3 C4   C2   H10
CONECT      C9     3 C8   C10  H11
CONECT      F21    1 C2
CONECT      N7     2 C6   C8
CONECT      O19    1 S11
CONECT      O20    1 S11
CONECT      O22    2 C1   H12
CONECT      S11    4 C4   C12  O19  O20
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C3
CONECT      H11    1 C9
CONECT      H12    1 O22
END   
HET    FGQ             34
HETNAM     FGQ 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
FORMUL      FGQ    C16 H12 F1 N1 O3 S1

RESIDUE   FGR     35
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3   C21 HN19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23  C19 HN24
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    2 P15 HO16
CONECT      O17    1 P15
CONECT      O18    2 P15 HO18
CONECT      C19    3 N24  O20  H19
CONECT      O20    1 C19
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN24    1 N24
xxCONECT     HO16    1 O16
xxCONECT     HO18    1 O18
CONECT      H19    1 C19
END   
HET    FGR             35
HETNAM     FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAM
HETNAM   2 FGR INE
FORMUL      FGR    C8 H15 N2 O9 P1

RESIDUE   FGS     37
CONECT      O18    2 P15  H18
CONECT      P15    4 O18  O16  O17  O12
CONECT      O16    2 P15  H16
CONECT      O17    1 P15
CONECT      O12    2 P15  C10
CONECT      C10    4 O12  C7  H101 H102
CONECT      C7     4 C10  O4   C1   H7
CONECT      O4     2 C7   H4
CONECT      C1     4 C7   O6   C2   H1
CONECT      O6     2 C1   H6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   H8
CONECT      C3     4 C2   C19  N19  H3
CONECT      C19    4 C3   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      N19    3 C3   C21  H19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
xxCONECT      H18    1 O18
xxCONECT      H16    1 O16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H4     1 O4
CONECT      H1     1 C1
CONECT      H6     1 O6
CONECT      H2     1 C2
CONECT      H8     1 O8
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H19    1 N19
CONECT      H20    1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FGS             37
HETNAM     FGS 5-(ACETYLAMINO)-5-DEOXY-1-O-PHOSPHONO-L-IDITOL
FORMUL      FGS    C8 H18 N1 O9 P1

RESIDUE   FGT     38
CONECT      C16    3 C15  C17  H10
CONECT      C15    3 C16  C2   C20
CONECT      C10    3 C11  C9   H5
CONECT      C11    3 C10  C12  H6
CONECT      C13    3 C14  C12  H8
CONECT      C14    3 C13  C9   H9
CONECT      C1     3 C8   O1   O2
CONECT      C12    3 C11  C13  O3
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  O4
CONECT      C19    3 C18  C20  H13
CONECT      C2     4 C15  C3   C9   O2
CONECT      C20    3 C15  C19  H14
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C1   C3   C7
CONECT      C9     3 C10  C14  C2
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      O3     2 C12  H7
CONECT      O4     2 C18  H12
CONECT      H10    1 C16
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H11    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H7     1 O3
CONECT      H12    1 O4
END   
HET    FGT             38
HETSYN     FGT phenolphthalein
HETNAM     FGT 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
FORMUL      FGT    C20 H14 O4

RESIDUE   FGU     35
CONECT      N      3 C1   C2   H1
CONECT      C      4 C1   H2   H3   H4
CONECT      O      1 C4
CONECT      C1     3 N    C    O1
CONECT      C2     4 N    C3   H5   H6
CONECT      C3     4 C2   S    H7   H8
CONECT      C4     3 O    C5   S
CONECT      C5     4 C4   C6   N1   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   C9   H12
CONECT      C8     4 C7   H13  H14  H15
CONECT      C9     4 C7   H16  H17  H18
CONECT      N1     3 C5   H19  H20
CONECT      O1     1 C1
CONECT      S      2 C3   C4
CONECT      H1     1 N
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N1
CONECT      H20    1 N1
END   
HET    FGU             35
HETNAM     FGU S-(2-acetamidoethyl) (2S)-2-azanyl-4-methyl-pentanethio
HETNAM   2 FGU ate
FORMUL      FGU    C10 H20 N2 O2 S1

RESIDUE   FGV     39
CONECT      C1     4 C2   O1   C6   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O1     2 C1   P1
CONECT      C6     4 C1   C5   O6   H6
CONECT      O11    2 P1   H7
CONECT      O12    2 P1   H11
CONECT      O13    1 P1
CONECT      O2     2 C2   H12
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   H14
CONECT      O5     2 C5   P5
CONECT      O51    1 P5
CONECT      O52    2 P5   H8
CONECT      O53    2 P5   H9
CONECT      O6     2 C6   H16
CONECT      P1     4 O1   O11  O12  O13
CONECT      P5     4 O5   O51  O52  O53
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    2 P3   H10
CONECT      O32    2 P3   H13
CONECT      O33    1 P3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H7     1 O11
xxCONECT      H11    1 O12
CONECT      H12    1 O2
CONECT      H14    1 O4
xxCONECT      H8     1 O52
xxCONECT      H9     1 O53
CONECT      H16    1 O6
xxCONECT      H10    1 O31
xxCONECT      H13    1 O32
END   
HET    FGV             39
HETSYN     FGV D-myo-inositol-1,3,5-trisphosphate
HETNAM     FGV (1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-t
HETNAM   2 FGV riyl tris[dihydrogen (phosphate)]
FORMUL      FGV    C6 H15 O15 P3

RESIDUE   FGW    167
CONECT      C03    4 C04  N01 H032 H031
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  N02 H052 H051
CONECT      N02    3 C05  C06 HN02
CONECT      N01    4 C03  C01  C02 HN01
CONECT      C01    4 N01 H005 H006 H004
CONECT      C02    4 N01 H002 H003 H001
CONECT      C11    3 N03  O11  C12
CONECT      N03    3 C11  C08 HN03
CONECT      O11    1 C11
CONECT      C14    3 C13  N12  C15
CONECT      N11    3 C15  CM1  C12
CONECT      O21    1 C21
CONECT      C13    3 C14  C12  H13
CONECT      N12    3 C14  C21  HN1
CONECT      O31    1 C31
CONECT      C15    3 C14  N11  H15
CONECT      N21    3 C25  CM2  C22
CONECT      O41    1 C41
CONECT      CM1    4 N11 H111 H113 H112
CONECT      N22    3 C24  C31  HN2
CONECT      O91    1 C91
CONECT      C12    3 C11  N11  C13
CONECT      N31    3 C35  CM3  C32
CONECT      O51    1 C51
CONECT      C21    3 O21  N12  C22
CONECT      O61    1 C61
CONECT      C24    3 N22  C25  C23
CONECT      N32    3 C34  C41  HN3
CONECT      O71    1 C71
CONECT      C25    3 N21  C24  H25
CONECT      N41    3 C42  C44  CM4
CONECT      O81    1 C81
CONECT      CM2    4 N21 H222 H221 H223
CONECT      N42    2 C42  C43
CONECT      C22    3 N21  C21  C23
CONECT      N43    3 C43  C91  HN4
CONECT      C23    3 C24  C22  H23
CONECT      C31    3 O31  N22  C32
CONECT      N91    3 C51  C94  HN9
CONECT      C34    3 N32  C35  C33
CONECT      N51    3 C55  CM5  C52
CONECT      C35    3 N31  C34  H35
CONECT      N52    3 C54  C61  HN5
CONECT      CM3    4 N31 H333 H332 H331
CONECT      N61    3 C65  CM6  C62
CONECT      C32    3 N31  C31  C33
CONECT      N62    3 C64  C71  HN6
CONECT      C41    3 O41  N32  C42
CONECT      N71    3 C75  CM7  C72
CONECT      C42    3 N41  N42  C41
CONECT      C43    3 N42  N43  C44
CONECT      N72    3 C74  C81  HN7
CONECT      C44    3 N41  C43  H44
CONECT      CM4    4 N41 H441 H443 H442
CONECT      C91    3 O91  N43  C92
CONECT      C08    4 N03  C07 H081 H082
CONECT      C51    3 O51  N91  C52
CONECT      C54    3 N52  C53  C55
CONECT      C53    3 C54  C52  H53
CONECT      C55    3 N51  C54  H55
CONECT      CM5    4 N51 H552 H553 H551
CONECT      C52    3 N51  C51  C53
CONECT      C61    3 O61  N52  C62
CONECT      C63    3 C64  C62  H63
CONECT      C64    3 N62  C63  C65
CONECT      C65    3 N61  C64  H65
CONECT      CM6    4 N61 H662 H663 H661
CONECT      C62    3 N61  C61  C63
CONECT      C71    3 O71  N62  C72
CONECT      C74    3 N72  C75  C73
CONECT      C75    3 N71  C74  H75
CONECT      CM7    4 N71 H773 H772 H771
CONECT      C72    3 N71  C71  C73
CONECT      C81    3 O81  N72  C82
CONECT      C92    4 C91  C93 H922 H921
CONECT      C93    4 C92  C94 H932 H931
CONECT      C94    4 N91  C93 H942 H943
CONECT      C33    3 C34  C32  H33
CONECT      C73    3 C74  C72  H73
CONECT      C07    4 C08  C06 H072 H071
CONECT      C06    3 N02  C07  O01
CONECT      O01    1 C06
CONECT      C83    3 N81  C84  H84
CONECT      N81    3 C83  C88  C82
CONECT      C88    4 N81  C9   C8   H10
CONECT      C82    3 C81  N81  N82
CONECT      N82    2 C82  C84
CONECT      C84    3 C83  N82  H83
CONECT      C9     4 C88 H993 H991 H992
CONECT      C8     4 C88 H883 H882 H881
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     HN02    1 N02
CONECT     H005    1 C01
CONECT     H006    1 C01
CONECT     H004    1 C01
CONECT     H002    1 C02
CONECT     H003    1 C02
CONECT     H001    1 C02
CONECT     HN03    1 N03
CONECT      H13    1 C13
CONECT      HN1    1 N12
CONECT      H15    1 C15
CONECT     H111    1 CM1
CONECT     H113    1 CM1
CONECT     H112    1 CM1
CONECT      HN2    1 N22
CONECT      HN3    1 N32
CONECT      H25    1 C25
CONECT     H222    1 CM2
CONECT     H221    1 CM2
CONECT     H223    1 CM2
CONECT      HN4    1 N43
CONECT      H23    1 C23
CONECT      HN9    1 N91
CONECT      H35    1 C35
CONECT      HN5    1 N52
CONECT     H333    1 CM3
CONECT     H332    1 CM3
CONECT     H331    1 CM3
CONECT      HN6    1 N62
CONECT      HN7    1 N72
CONECT      H44    1 C44
CONECT     H441    1 CM4
CONECT     H443    1 CM4
CONECT     H442    1 CM4
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT     H552    1 CM5
CONECT     H553    1 CM5
CONECT     H551    1 CM5
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT     H662    1 CM6
CONECT     H663    1 CM6
CONECT     H661    1 CM6
CONECT      H75    1 C75
CONECT     H773    1 CM7
CONECT     H772    1 CM7
CONECT     H771    1 CM7
CONECT     H922    1 C92
CONECT     H921    1 C92
CONECT     H932    1 C93
CONECT     H931    1 C93
CONECT     H942    1 C94
CONECT     H943    1 C94
CONECT      H33    1 C33
CONECT      H73    1 C73
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT      H84    1 C83
CONECT      H10    1 C88
CONECT      H83    1 C84
CONECT     H993    1 C9
CONECT     H991    1 C9
CONECT     H992    1 C9
CONECT     H883    1 C8
CONECT     H882    1 C8
CONECT     H881    1 C8
CONECT     HN01    1 N01
END   
HET    FGW            167
HETNAM     FGW dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[
HETNAM   2 FGW [1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[
HETNAM   3 FGW (1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]c
HETNAM   4 FGW arbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carb
HETNAM   5 FGW onylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyr
HETNAM   6 FGW rol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol
HETNAM   7 FGW -2-yl]carbonylamino]propanoylamino]propyl]azanium
FORMUL      FGW    C60 H76 N21 O10 1+

RESIDUE   FGX     76
CONECT      B18    4 C17  C42  O19  O41
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C04  O03
CONECT      C04    4 C02  S05 H042 H041
CONECT      C06    3 C07  C45  S05
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10  C44
CONECT      C10    4 C09  C12  O11 H101
CONECT      C12    3 C10  C13  C43
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C42
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 B18  C16 H172 H171
CONECT      C20    4 C21  C40  O19 H201
CONECT      C21    4 C20  C22  O28 H211
CONECT      C22    4 C21  O23 H222 H221
CONECT      C29    4 C40  N30  O28 H291
CONECT      C31    3 N30  N32 H311
CONECT      C33    3 C34  C39  N32
CONECT      C34    3 C33  N35  N36
CONECT      C37    3 N36  N38 H371
CONECT      C39    3 C33  N30  N38
CONECT      C40    4 C20  C29  O41 H401
CONECT      C42    3 B18  C15  C43
CONECT      C43    3 C12  C42 H431
CONECT      C44    3 C09  C45 H441
CONECT      C45    3 C06  C44 H451
CONECT      N30    3 C29  C31  C39
CONECT      N32    2 C31  C33
CONECT      N35    3 C34 H352 H351
CONECT      N36    2 C34  C37
CONECT      N38    2 C37  C39
CONECT      O03    1 C02
CONECT      O11    2 C10 H111
CONECT      O19    2 B18  C20
CONECT      O23    2 C22  P24
CONECT      O25    2 P24 H251
CONECT      O26    2 P24 H261
CONECT      O27    2 P24 H271
CONECT      O28    2 C21  C29
CONECT      O41    2 B18  C40
CONECT      P24    4 O23  O25  O26  O27
CONECT      S05    2 C04  C06
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H371    1 C37
CONECT     H401    1 C40
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H352    1 N35
CONECT     H351    1 N35
CONECT     H111    1 O11
xxCONECT     H251    1 O25
xxCONECT     H261    1 O26
xxCONECT     H271    1 O27
END   
HET    FGX             76
HETNAM     FGX [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~
HETNAM   2 FGX {R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]
HETNAM   3 FGX methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octa
HETNAM   4 FGX ne-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-
HETNAM   5 FGX 6-yl]methoxy-tris(oxidanyl)phosphanium
FORMUL      FGX    C28 H31 B1 N5 O9 P1 S1

RESIDUE   FGY     73
CONECT      C15    3 C14  N16  O24
CONECT      C17    4 C18  N16  H1   H2
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C21  C23  H5
CONECT      C28    3 C27  N29  O35
CONECT      C02    3 C05  N03  O01
CONECT      C05    3 C02  C06  C38
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  C37
CONECT      C09    3 C08  N10  O36
CONECT      C11    4 C12  C27  N10  H8
CONECT      C12    3 C11  N13  O26
CONECT      C14    4 C15  C25  N13  H9
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H10
CONECT      C23    3 C22  C18  H11
CONECT      C25    4 C14  H12  H13  H14
CONECT      C27    4 C28  C11  H15  H16
CONECT      C30    4 C31  N29  H17  H18
CONECT      C31    4 C30  C32  C33  C34
CONECT      C32    4 C31  H19  H20  H21
CONECT      C33    4 C31  H22  H23  H24
CONECT      C34    4 C31  H25  H26  H27
CONECT      C37    3 C08  C38  H28
CONECT      C38    3 C05  C37  H29
CONECT      N03    3 C02  O04  H30
CONECT      N10    3 C09  C11  H31
CONECT      N13    3 C12  C14  H32
CONECT      N16    3 C15  C17  H33
CONECT      N29    3 C28  C30  H34
CONECT      O01    1 C02
CONECT      O04    2 N03  H35
CONECT      O24    1 C15
CONECT      O26    1 C12
CONECT      O35    1 C28
CONECT      O36    1 C09
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C30
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C37
CONECT      H29    1 C38
CONECT      H30    1 N03
CONECT      H31    1 N10
CONECT      H32    1 N13
CONECT      H33    1 N16
CONECT      H34    1 N29
CONECT      H35    1 O04
END   
HET    FGY             73
HETNAM     FGY N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzen
HETNAM   2 FGY e-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
FORMUL      FGY    C27 H35 N5 O6

RESIDUE   FGZ     16
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    3 C02  C05  C12
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  CL1  C08
CONECT      CL1    1 C06
CONECT      C08    3 C06  O09  C10
CONECT      O09    2 C08  H3
CONECT      C10    3 C08  CL2  C12
CONECT      CL2    1 C10
CONECT      C12    3 C04  C10  H4
CONECT      H1     1 O03
CONECT      H2     1 C05
CONECT      H3     1 O09
CONECT      H4     1 C12
END   
HET    FGZ             16
HETNAM     FGZ 3,5-dichloro-4-hydroxybenzoic acid
FORMUL      FGZ    C7 H4 Cl2 O3

RESIDUE   FH0     63
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H4   H26
CONECT      C04    4 C03  N05  H5   H25
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H6   H28
CONECT      C07    4 N02  C06  H7   H27
CONECT      C08    3 N05  C09  C35
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  N12  C34
CONECT      N12    3 C11  C13  H10
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  N18  C19
CONECT      N18    2 C13  C17
CONECT      C19    3 C17  C20  C27
CONECT      C20    3 C19  C21  N25
CONECT      C21    4 C20  O22  H13  H14
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24  H15  H16
CONECT      C24    4 C23  N25  H17  H18
CONECT      N25    3 C20  C24  N26
CONECT      N26    2 N25  C27
CONECT      C27    3 C19  N26  C28
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H19
CONECT      C30    3 C29  C31  H20
CONECT      C31    3 C30  N32  H21
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H22
CONECT      C34    3 C11  C35  H23
CONECT      C35    3 C08  C34  H24
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 N12
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H21    1 C31
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C35
CONECT      H28    1 C06
CONECT      H27    1 C07
CONECT      H25    1 C04
CONECT      H26    1 C03
END   
HET    FH0             63
HETNAM     FH0 ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-
HETNAM   2 FH0 yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)py
HETNAM   3 FH0 rimidin-2-amine
FORMUL      FH0    C26 H28 N8 O1

RESIDUE   FH1    103
CONECT      C13    4 C03  C11  N14 H131
CONECT      C21    4 C22  C23  O20 H211
CONECT      C22    4 C21  C51 H221 H222
CONECT      C24    4 C26  C16  C25  C27
CONECT      C26    4 C24 H261 H262 H263
CONECT      C01    3 C16  N14  O15
CONECT      C02    4 C03  C04  O28 H021
CONECT      C03    4 C13  C02 H032 H031
CONECT      C04    4 C02  N14 H041 H042
CONECT      C05    3 C06 H052 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    4 C06  C08  C09 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C07  C08  C42  N10
CONECT      C11    3 C13  N10  O12
CONECT      C16    4 C24  C01  N17 H161
CONECT      C18    3 N17  O19  O20
CONECT      C23    4 C21  C52 H231 H232
CONECT      C25    4 C24 H253 H251 H252
CONECT      C27    4 C24 H272 H271 H273
CONECT      C29    3 C30  N39  O28
CONECT      C30    3 C29  C31  N32
CONECT      C31    4 C30 H313 H311 H312
CONECT      C33    3 C34  C38  N32
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37  O40
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C33  C37  N39
CONECT      C41    4 O40 H412 H411 H413
CONECT      C42    3 C09  N44  O43
CONECT      C48    4 C49  C50  C53  S45
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C48  C49 H501 H502
CONECT      C51    4 C22  C52 H512 H511
CONECT      C52    4 C23  C51 H522 H521
CONECT      C53    4 C48 H531 H532 H533
CONECT      N10    3 C09  C11 H101
CONECT      N14    3 C13  C01  C04
CONECT      N17    3 C16  C18 H171
CONECT      N32    2 C30  C33
CONECT      N39    2 C29  C38
CONECT      N44    3 C42  S45 H441
CONECT      O12    1 C11
CONECT      O15    1 C01
CONECT      O19    1 C18
CONECT      O20    2 C21  C18
CONECT      O28    2 C02  C29
CONECT      O40    2 C36  C41
CONECT      O43    1 C42
CONECT      O46    1 S45
CONECT      O47    1 S45
CONECT      S45    4 C48  N44  O46  O47
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H253    1 C25
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H273    1 C27
CONECT     H313    1 C31
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H413    1 C41
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H101    1 N10
CONECT     H171    1 N17
CONECT     H441    1 N44
END   
HET    FH1            103
HETNAM     FH1 N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(
HETNAM   2 FH1 1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carb
HETNAM   3 FH1 amoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-y
HETNAM   4 FH1 l)oxy]-L-prolinamide
FORMUL      FH1    C37 H50 N6 O9 S1

RESIDUE   FH2     23
CONECT      OAF    2 CAC  H1
CONECT      CAC    4 OAF  CAD  CAI  H2
CONECT      CAD    4 CAC  OAG  CAE  H3
CONECT      OAG    2 CAD  H4
CONECT      CAE    4 CAD  FAH  CAA  H5
CONECT      FAH    1 CAE
CONECT      CAA    4 CAE  CAB  O1   H6
CONECT      CAB    3 CAA  CAI  H7
CONECT      CAI    3 CAC  CAB  CAJ
CONECT      CAJ    4 CAI  OAK  H8   H9
CONECT      OAK    2 CAJ  H10
CONECT      O1     2 CAA  H11
CONECT      H1     1 OAF
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 OAG
CONECT      H5     1 CAE
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 OAK
CONECT      H11    1 O1
END   
HET    FH2             23
HETNAM     FH2 (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)
HETNAM   2 FH2 cyclohex-5-ene-1,2,4-triol
FORMUL      FH2    C7 H11 F1 O4

RESIDUE   FH3     49
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C17
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C16
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  N15
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  N10  H09
CONECT      N10    3 C09  C11  N12
CONECT      C11    4 N10 H111 H112 H113
CONECT      N12    2 N10  C13
CONECT      C13    3 C08  N12  C14
CONECT      C14    4 C13 H141 H142 H143
CONECT      N15    2 C07  C16
CONECT      C16    3 C05  N15  C17
CONECT      C17    3 C02  C16  N18
CONECT      N18    3 C17  C19  C27
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21  C26  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  O25
CONECT      C24    4 C23 H241 H242 H243
CONECT      O25    1 C23
CONECT      C26    4 C20  C27 H261 H262
CONECT      C27    4 N18  C26 H271 H272
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    FH3             49
HETNAM     FH3 (S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H
HETNAM   2 FH3 -imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acet
HETNAM   3 FH3 amide
FORMUL      FH3    C18 H22 Cl1 N7 O1

RESIDUE   FH4    109
CONECT      C13    4 C03  C11  N14 H131
CONECT      C21    4 C22  C23  O20 H211
CONECT      C22    4 C21  C51 H222 H221
CONECT      C24    4 C26  C16  C25  C27
CONECT      C26    4 C24 H262 H261 H263
CONECT      C01    3 C16  N14  O15
CONECT      C02    4 C03  C04  O28 H021
CONECT      C03    4 C13  C02 H032 H031
CONECT      C04    4 C02  N14 H041 H042
CONECT      C05    3 C06 H052 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    4 C06  C08  C09 H071
CONECT      C08    4 C07  C09 H082 H081
CONECT      C09    4 C07  C08  C42  N10
CONECT      C11    3 C13  N10  O12
CONECT      C16    4 C24  C01  N17 H161
CONECT      C18    3 N17  O19  O20
CONECT      C23    4 C21  C52 H231 H232
CONECT      C25    4 C24 H251 H253 H252
CONECT      C27    4 C24 H271 H272 H273
CONECT      C29    3 C30  N39  O28
CONECT      C30    3 C29  C31  N32
CONECT      C31    4 C30  C53  C55 H311
CONECT      C33    3 C34  C38  N32
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37  O40
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C33  C37  N39
CONECT      C41    4 O40 H412 H411 H413
CONECT      C42    3 C09  N44  O43
CONECT      C48    4 C49  C50  C54  S45
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C48  C49 H502 H501
CONECT      C51    4 C22  C52 H512 H511
CONECT      C52    4 C23  C51 H521 H522
CONECT      C53    4 C31 H533 H532 H531
CONECT      C54    4 C48 H541 H543 H542
CONECT      C55    4 C31 H553 H552 H551
CONECT      N10    3 C09  C11 H101
CONECT      N14    3 C13  C01  C04
CONECT      N17    3 C16  C18 H171
CONECT      N32    2 C30  C33
CONECT      N39    2 C29  C38
CONECT      N44    3 C42  S45 H441
CONECT      O12    1 C11
CONECT      O15    1 C01
CONECT      O19    1 C18
CONECT      O20    2 C21  C18
CONECT      O28    2 C02  C29
CONECT      O40    2 C36  C41
CONECT      O43    1 C42
CONECT      O46    1 S45
CONECT      O47    1 S45
CONECT      S45    4 C48  N44  O46  O47
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT     H021    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H413    1 C41
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H541    1 C54
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H553    1 C55
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H101    1 N10
CONECT     H171    1 N17
CONECT     H441    1 N44
END   
HET    FH4            109
HETNAM     FH4 N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(
HETNAM   2 FH4 1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carb
HETNAM   3 FH4 amoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxa
HETNAM   4 FH4 lin-2-yl]oxy}-L-prolinamide
FORMUL      FH4    C39 H54 N6 O9 S1

RESIDUE   FH5     46
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C17
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C16
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  N15
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  N10  H09
CONECT      N10    3 C09  C11  N12
CONECT      C11    4 N10 H111 H112 H113
CONECT      N12    2 N10  C13
CONECT      C13    3 C08  N12  C14
CONECT      C14    4 C13 H141 H142 H143
CONECT      N15    2 C07  C16
CONECT      C16    3 C05  N15  C17
CONECT      C17    3 C02  C16  N18
CONECT      N18    3 C17  C19  C26
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  N21  C25  H20
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  O24
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    1 C22
CONECT      C25    4 C20  C26 H251 H252
CONECT      C26    4 N18  C25 H261 H262
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FH5             46
HETNAM     FH5 (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-
HETNAM   2 FH5 imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
FORMUL      FH5    C17 H20 Cl1 N7 O1

RESIDUE   FH7     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   OZ   CZ
CONECT      OZ     2 NE   H11
CONECT      CZ     3 NE   OH   HZ
CONECT      OH     1 CZ
CONECT      C      3 CA   O    OX0
CONECT      O      1 C
CONECT      OX0    2 C    HX0
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT      HZ     1 CZ
CONECT      HX0    1 OX0
CONECT      H11    1 OZ
END   
HET    FH7             24
HETNAM     FH7 N^5^-formyl-N^5^-hydroxy-D-ornithine
FORMUL      FH7    C6 H12 N2 O4

RESIDUE   FH8     55
CONECT      O3     2 C03  H1
CONECT      O5     2 C35  C25
CONECT      OE     2 C02  H2
CONECT      C02    3 OE   O2   C13
CONECT      O2     1 C02
CONECT      C13    3 C02  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C03  C16
CONECT      C03    3 O3   C15  O4
CONECT      O4     1 C03
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C16  C12  H11
CONECT      C12    3 C13  C11  C01
CONECT      C01    3 C12  C34  C24
CONECT      C34    3 C01  C33  C35
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  N2   C36
CONECT      N2     3 C31 C311 C321
CONECT     C311    4 N2  H313 H311 H312
CONECT     C321    4 N2  H321 H322 H323
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 O5   C34  C36
CONECT      C25    3 O5   C26  C24
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C26  N3   C22
CONECT      N3     3 C21 C211 C221
CONECT     C211    4 N3  H211 H212 H213
CONECT     C221    4 N3  H221 H222 H223
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C01  C25  C23
CONECT      H1     1 O3
CONECT      H2     1 OE
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H313    1C311
CONECT     H311    1C311
CONECT     H312    1C311
CONECT     H321    1C321
CONECT     H322    1C321
CONECT     H323    1C321
CONECT      H36    1 C36
CONECT      H26    1 C26
CONECT     H211    1C211
CONECT     H212    1C211
CONECT     H213    1C211
CONECT     H221    1C221
CONECT     H222    1C221
CONECT     H223    1C221
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    FH8             55
HETNAM     FH8 5-carboxy methylrhodamine
FORMUL      FH8    C25 H23 N2 O5 1+

RESIDUE   FH9     69
CONECT      C23    4 C24  C22 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C28 H251 H252
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    4 C28  C22 H291 H292
CONECT      C22    4 C23  C29  C21  H22
CONECT      C21    4 C22  C14 H211 H212
CONECT      C14    4 C21  C15  N13  H14
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C26  C27  H20
CONECT      C26    4 C20 H261 H262 H263
CONECT      C27    4 C20 H271 H272 H273
CONECT      N13    3 C14  C11  H13
CONECT      C11    3 N13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C6   H10
CONECT      C6     4 N10  C7   C5   H6
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   H8
CONECT      O9     1 C7
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2  H11N H12N
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H14    1 C14
CONECT      H13    1 N13
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H8     1 O8
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11N    1 N1
CONECT     H12N    1 N1
END   
HET    FH9             69
HETNAM     FH9 (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylami
HETNAM   2 FH9 no)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic
HETNAM   3 FH9  acid
FORMUL      FH9    C21 H40 N4 O4

RESIDUE   FHA     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   F1A  H3A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    FHA             48
HETNAM     FHA 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy
HETNAM   2 FHA )phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
FORMUL      FHA    C11 H17 F1 N5 O11 P3

RESIDUE   FHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   F3   C4
CONECT      F3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    FHB             16
HETNAM     FHB 3-FLUORO-4-HYDROXYBENZOIC ACID
FORMUL      FHB    C7 H5 F1 O3

RESIDUE   FHC     19
CONECT      C1     3 C7   C6   C2
CONECT      C7     3 C1   C8   HC7
CONECT      C8     3 C7   C9   F1
CONECT      C9     3 C8   O3   O2
CONECT      O3     1 C9
CONECT      O2     1 C9
CONECT      F1     1 C8
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   HO1
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C1   C3   HC2
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HC2    1 C2
END   
HET    FHC             19
HETSYN     FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE
HETNAM     FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
FORMUL      FHC    C9 H6 F1 O3 1-

RESIDUE   FHD    102
CONECT      C13    4 C03  C11  N14 H131
CONECT      C21    4 C23  O20  H1  H211
CONECT      C22    4 C51 H222 H221  H2
CONECT      C24    4 C26  C16  C25  C27
CONECT      C26    4 C24 H262 H263 H261
CONECT      C01    3 C16  N14  O15
CONECT      C02    4 C03  C04  O28 H021
CONECT      C03    4 C13  C02 H031 H032
CONECT      C04    4 C02  N14 H041 H042
CONECT      C05    3 C06 H051 H052
CONECT      C06    3 C05  C07 H061
CONECT      C07    4 C06  C08  C09 H071
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C07  C08  C42  N10
CONECT      C11    3 C13  N10  O12
CONECT      C16    4 C24  C01  N17 H161
CONECT      C18    3 N17  O19  O20
CONECT      C23    4 C21  C52 H231 H232
CONECT      C25    4 C24 H251 H252 H253
CONECT      C27    4 C24 H272 H273 H271
CONECT      C29    3 C30  N39  O28
CONECT      C30    3 C29  N32  CL
CONECT      C33    3 C34  C38  N32
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37  O40
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C33  C37  N39
CONECT      C41    4 O40 H412 H411 H413
CONECT      C42    3 C09  N44  O43
CONECT      C48    4 C49  C50  C53  S45
CONECT      C49    4 C48  C50 H492 H491
CONECT      C50    4 C48  C49 H502 H501
CONECT      C51    4 C22  C52 H511 H512
CONECT      C52    4 C23  C51 H521 H522
CONECT      C53    4 C48 H531 H532 H533
CONECT      N10    3 C09  C11 H101
CONECT      N14    3 C13  C01  C04
CONECT      N17    3 C16  C18 H171
CONECT      N32    2 C30  C33
CONECT      N39    2 C29  C38
CONECT      N44    3 C42  S45 H441
CONECT      O12    1 C11
CONECT      O15    1 C01
CONECT      O19    1 C18
CONECT      O20    2 C21  C18
CONECT      O28    2 C02  C29
CONECT      O40    2 C36  C41
CONECT      O43    1 C42
CONECT      O46    1 S45
CONECT      O47    1 S45
CONECT      S45    4 C48  N44  O46  O47
CONECT      CL     1 C30
CONECT     H131    1 C13
CONECT      H1     1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H2     1 C22
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H261    1 C26
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H413    1 C41
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H101    1 N10
CONECT     H171    1 N17
CONECT     H441    1 N44
END   
HET    FHD            102
HETNAM     FHD 3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chl
HETNAM   2 FHD oro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-
HETNAM   3 FHD 1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl
HETNAM   4 FHD ]-L-prolinamide
FORMUL      FHD    C36 H49 Cl1 N6 O9 S1

RESIDUE   FHE     53
CONECT      N1     3 CA1  H1   H2
CONECT      N3     3 C1   C2   CA3
CONECT      C4     4 C8   OH   H4   H5
CONECT      C8     3 C4   C13  C9
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C8   C12  N14
CONECT      CB1    3 CG1  OG1  CA1
CONECT      CB2    3 CG2  CA2  H7
CONECT      CG1    4 CB1  H9   H10  H11
CONECT      OG1    1 CB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H12
CONECT      CD2    3 CG2  CE2  H13
CONECT      CE1    3 CD1  CZ   H14
CONECT      CE2    3 CD2  CZ   H15
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 C4   CZ
CONECT      C1     3 N3   CA1  N2
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C2     3 N3   CA2  O2
CONECT      C3     3 CA3  O3   OXT
CONECT      C9     3 C8   C10  H18
CONECT      CA1    4 N1   CB1  C1   H19
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 N3   C3   H21  H22
CONECT      N14    3 C13  O15  O16
CONECT      N2     2 C1   CA2
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      OXT    2 C3   H24
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C10
CONECT      H7     1 CB2
CONECT      H9     1 CG1
CONECT      H10    1 CG1
CONECT      H11    1 CG1
CONECT      H12    1 CD1
CONECT      H13    1 CD2
CONECT      H14    1 CE1
CONECT      H15    1 CE2
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C9
CONECT      H19    1 CA1
CONECT      H21    1 CA3
CONECT      H22    1 CA3
CONECT      H24    1 OXT
END   
HET    FHE             53
HETNAM     FHE 2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-oxidanylidene-propyl]-
HETNAM   2 FHE 4-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-oxi
HETNAM   3 FHE danylidene-imidazol-1-yl]ethanoic acid
FORMUL      FHE    C22 H20 N4 O7

RESIDUE   FHF     55
CONECT      C      3 O    CA   CAY
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      OAD    1 CAI
CONECT      OAE    1 CAT
CONECT      OAG    2 NBA HOAG
CONECT      FAH    1 CAV
CONECT      CAI    3 OAD  NBA  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAN    4 CAA  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAY  HAP HAPA
CONECT      CAQ    4 CAY  NBA  HAQ HAQA
CONECT      NAR    3 CAT  CAW HNAR
CONECT      CAT    3 N    OAE  NAR
CONECT      CAV    3 FAH  CAL  CAW
CONECT      CAW    3 CAM  NAR  CAV
CONECT      CAY    4 C    CAP  CAQ  HAY
CONECT      NBA    3 OAG  CAI  CAQ
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
CONECT      HAY    1 CAY
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    FHF             55
HETNAM     FHF N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methy
HETNAM   2 FHF l-3-oxohexyl)-N-hydroxyformamide
FORMUL      FHF    C19 H28 F1 N3 O4

RESIDUE   FHG     49
CONECT      P1     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 P1   H1
CONECT      O2A    1 P1
CONECT      O3A    2 P1   P2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O3A  O1B  O2B  C3B
CONECT      O1B    1 P2
CONECT      O2B    2 P2   H2
CONECT      C3B    4 P2   F2B  P3   H3
CONECT      F2B    1 C3B
CONECT      P3     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 P3   H4
CONECT      O2G    2 P3   H5
CONECT      O3G    1 P3
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H9
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H10  H11
CONECT      N1     3 C2   C6   H12
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H13
CONECT      C2'    4 C1'  C3'  H14  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      O3'    2 C3'  H17
xxCONECT      H1     1 O1A
xxCONECT      H2     1 O2B
CONECT      H3     1 C3B
xxCONECT      H4     1 O1G
xxCONECT      H5     1 O2G
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C1'
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C2'
CONECT      H15    1 C2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
END   
HET    FHG             49
HETNAM     FHG 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](
HETNAM   2 FHG hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
FORMUL      FHG    C11 H17 F1 N5 O12 P3

RESIDUE   FHH     38
CONECT      C      3 O    C7   NA
CONECT      O      1 C
CONECT      C1     4 C2   NA   H1   H2
CONECT      C10    3 C14  C9   N11
CONECT      C11    4 C13  C9   H3   H4
CONECT      C12    3 C7   N11  O13
CONECT      C13    4 C11  C14  H5   H17
CONECT      C14    4 C10  C13  H6   H18
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      C4     3 C3   O2   O4
CONECT      C6     4 O4   H11  H12  H13
CONECT      C7     3 C    C12  C8
CONECT      C8     3 C7   C9   H15
CONECT      C9     3 C10  C11  C8
CONECT      N11    3 C10  C12  H14
CONECT      NA     3 C    C1   H16
CONECT      O13    1 C12
CONECT      O2     1 C4
CONECT      O4     2 C4   C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H15    1 C8
CONECT      H16    1 NA
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H14    1 N11
END   
HET    FHH             38
HETNAM     FHH methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta
HETNAM   2 FHH [b]pyridin-3-yl)carbonylamino]butanoate
FORMUL      FHH    C14 H18 N2 O4

RESIDUE   FHI     26
CONECT      FAT    1 CAN
CONECT      CAN    3 FAT  CAM  CAO
CONECT      CAM    3 CAN  CAF  HAM
CONECT      CAF    3 CAM  FAE  CAG
CONECT      FAE    1 CAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAN  CAH  CAP
CONECT      CAP    3 CAO  CAI  CAQ
CONECT      CAI    3 CAP  CAJ  HAI
CONECT      CAJ    3 CAI  CAC  CAK
CONECT      CAC    3 CAJ  OAD  OAB
CONECT      OAD    2 CAC  HAD
CONECT      OAB    1 CAC
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  IAS  CAK
CONECT      IAS    1 CAR
CONECT      CAK    3 CAJ  CAR  OAL
CONECT      OAL    2 CAK  HAL
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
CONECT      HAQ    1 CAQ
CONECT      HAL    1 OAL
END   
HET    FHI             26
HETSYN     FHI IODODIFLUNISAL
HETNAM     FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXY
HETNAM   2 FHI LIC ACID
FORMUL      FHI    C13 H7 F2 I1 O3

RESIDUE   FHJ     58
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  C16  H2
CONECT      C20    4 C21  C19  C25  H3
CONECT      C21    4 C20  C22  C09  O24
CONECT      C22    3 C21  C23  H4
CONECT      C28    4 O27  H6   H7   H8
CONECT      C01    3 C02  C06  C08
CONECT      C02    3 C01  C03  H9
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H11
CONECT      C06    3 C01  C05  H12
CONECT      C07    4 C04  H13  H14  H15
CONECT      C08    4 C01  C09  H16  H17
CONECT      C09    4 C21  C08  N10  H18
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C13  C11  H19
CONECT      C14    3 C13  C15  H20
CONECT      C16    3 C15  C11  H21
CONECT      C18    4 C19  C23  O24  H22
CONECT      C19    4 C20  C18  C29  H23
CONECT      C23    3 C22  C18  H24
CONECT      C25    3 C20  O26  O27
CONECT      C29    3 C19  O30  O31
CONECT      C32    4 O31  H26  H27  H28
CONECT      N10    3 C09  C11  H29
CONECT      O24    2 C21  C18
CONECT      O26    1 C25
CONECT      O27    2 C28  C25
CONECT      O30    1 C29
CONECT      O31    2 C29  C32
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C02
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 N10
END   
HET    FHJ             58
HETNAM     FHJ dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(ph
HETNAM   2 FHJ enylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dica
HETNAM   3 FHJ rboxylate
FORMUL      FHJ    C25 H27 N1 O5

RESIDUE   FHK     44
CONECT      O6     2 C21  H2
CONECT      O5     1 C21
CONECT      C21    3 O6   O5   C2
CONECT      O4     1 C13
CONECT      C20    3 C19  C14  H14
CONECT      C19    3 C20  C18  H13
CONECT      C18    3 C19  C17  H12
CONECT      C17    3 C18  C15  H11
CONECT      O3     1 C16
CONECT      C16    3 O3   C15  N2
CONECT      C15    3 C17  C16  C14
CONECT      C14    3 C20  C15  C13
CONECT      C13    3 O4   C14  N2
CONECT      N2     3 C16  C13  C10
CONECT      C12    3 C11  C7   H10
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 N2   C11  C9
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C12  C8   S1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      S1     4 C7   O2   O1   N1
CONECT      N1     3 S1   C5   H1
CONECT      C6     3 C5   C1   H6
CONECT      C5     3 N1   C6   C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C21  C3   C1
CONECT      C1     3 C6   C2   H3
CONECT      H2     1 O6
CONECT      H14    1 C20
CONECT      H13    1 C19
CONECT      H12    1 C18
CONECT      H11    1 C17
CONECT      H10    1 C12
CONECT      H9     1 C11
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H3     1 C1
END   
HET    FHK             44
HETNAM     FHK 4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfo
HETNAM   2 FHK nylamino]benzoic acid
FORMUL      FHK    C21 H14 N2 O6 S1

RESIDUE   FHL     38
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   NZ
CONECT      C5     4 C4   O3  H5C1 H5C2
CONECT      O3     2 C5   H3
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 O2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H3     1 O3
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    FHL             38
HETSYN     FHL 2-AMINO-6-(3-CARBOXY-1-HYDROXYMETHYL-PROPYLIDENEAMINO)-
HETSYN   2 FHL HEXANOIC ACID
HETNAM     FHL (E)-N~6~-[3-CARBOXY-1-(HYDROXYMETHYL)PROPYLIDENE]-L-LYS
HETNAM   2 FHL INE
FORMUL      FHL    C11 H20 N2 O5

RESIDUE   FHM     42
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F19  C20
CONECT      F19    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N8   C4
CONECT      N8     3 C3   O2   O1
CONECT      O2     1 N8
CONECT      O1     1 N8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F3   F1
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    FHM             42
HETNAM     FHM S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(
HETNAM   2 FHM TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
FORMUL      FHM    C17 H14 F4 N2 O5

RESIDUE   FHN     29
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C3   C1   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C7   N    H5
CONECT      C7     4 C5   O7  H71C H72C
CONECT      O7     2 C7   H7
CONECT      N      4 C5   C1   HN1  HN2
CONECT      C1     4 C2   N    C6   H1
CONECT      C6     4 C1   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H7     1 O7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    FHN             29
HETNAM     FHN (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PI
HETNAM   2 FHN PERIDINIUM
FORMUL      FHN    C7 H16 N1 O5 1+

RESIDUE   FHO     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   OZ   CZ
CONECT      OZ     2 NE   H2
CONECT      CZ     3 NE   OH   HZ
CONECT      OH     1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT      HZ     1 CZ
CONECT      HOT    1 OXT
CONECT      H2     1 OZ
END   
HET    FHO             24
HETNAM     FHO N^5^-FORMYL-N^5^-HYDROXY-L-ORNITHINE
FORMUL      FHO    C6 H12 N2 O4

RESIDUE   FHP     47
CONECT      C1     4 C2   O1   PA   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    4 C3  H151 H152 H153
CONECT      O1     2 C1   HO1
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      PA     4 C1   O1A  O2A  O3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO1    1 O1
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
END   
HET    FHP             47
HETSYN     FHP FARNESYL HYDROXYPHOSPHONATE
HETNAM     FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHON
HETNAM   2 FHP IC ACID
FORMUL      FHP    C15 H27 O4 P1

RESIDUE   FHQ     27
CONECT      CAE    3 CAF  NAC  NAD
CONECT      CAF    4 CAE  CAG  H1   H2
CONECT      CAG    3 CAF  NAI  OAH
CONECT      CAK    3 CAM  NAJ  H3
CONECT      CAL    3 CAM  CAQ  H4
CONECT      CAM    3 CAK  CAL  CAN
CONECT      CAN    3 CAM  CAO  H5
CONECT      CAO    3 CAN  CAP  H6
CONECT      CAP    3 CAO  CAQ  BR
CONECT      CAQ    3 CAL  CAP  H7
CONECT      NAA    3 NAB  NAC  H8
CONECT      NAB    2 NAA  NAD
CONECT      NAC    2 CAE  NAA
CONECT      NAD    2 CAE  NAB
CONECT      NAI    3 CAG  NAJ  H9
CONECT      NAJ    2 CAK  NAI
CONECT      OAH    1 CAG
CONECT      BR     1 CAP
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 NAA
CONECT      H9     1 NAI
END   
HET    FHQ             27
HETNAM     FHQ ~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-
HETNAM   2 FHQ 1,2,3,4-tetrazol-5-yl)ethanamide
FORMUL      FHQ    C10 H9 Br1 N6 O1

RESIDUE   FHR     65
CONECT      C02    3 C03  O01  N12
CONECT      C07    3 C08  C06  H15
CONECT      C08    3 C07  C09  H16
CONECT      C09    3 C08  C10  H17
CONECT      C10    3 C09  C05  N11
CONECT      C05    3 C10  C06  C04
CONECT      C06    3 C07  C05  H14
CONECT      C04    3 C05  C03  H13
CONECT      C03    3 C02  C04  N11
CONECT      N11    3 C10  C03  H32
CONECT      O01    1 C02
CONECT      N12    3 C02  C13  H1
CONECT      C13    4 N12  C21  C14  H2
CONECT      C21    3 C13  O33  N22
CONECT      O33    1 C21
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C20  C16  H3
CONECT      C20    4 C15  C19  H7   H6
CONECT      C19    4 C20  C18  H25  H24
CONECT      C18    4 C19  C17  H23  H22
CONECT      C17    4 C18  C16  H5   H4
CONECT      C16    4 C15  C17  H20  H21
CONECT      O30    1 C29
CONECT      C29    3 O30  N28  C25
CONECT      N28    3 C29  C27  H34
CONECT      C27    4 N28  C26  H28  H29
CONECT      C26    4 C27  C25  H10  H11
CONECT      C25    4 C29  C26  C24  H27
CONECT      C24    4 C25  C23  H9   H8
CONECT      C23    4 C24  N22  C31  H26
CONECT      N22    3 C21  C23  H33
CONECT      C31    3 C23  O32  H31
CONECT      O32    1 C31
CONECT      H15    1 C07
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H14    1 C06
CONECT      H13    1 C04
CONECT      H32    1 N11
CONECT      H1     1 N12
CONECT      H2     1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H3     1 C15
CONECT      H7     1 C20
CONECT      H6     1 C20
CONECT      H25    1 C19
CONECT      H24    1 C19
CONECT      H23    1 C18
CONECT      H22    1 C18
CONECT      H5     1 C17
CONECT      H4     1 C17
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H34    1 N28
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H27    1 C25
CONECT      H9     1 C24
CONECT      H8     1 C24
CONECT      H26    1 C23
CONECT      H33    1 N22
CONECT      H31    1 C31
END   
HET    FHR             65
HETNAM     FHR ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-
HETNAM   2 FHR 1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-
HETNAM   3 FHR yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carbox
HETNAM   4 FHR amide
FORMUL      FHR    C25 H32 N4 O4

RESIDUE   FHS     88
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H1
CONECT      C05    4 C04  C06  H2   H3
CONECT      C07    4 C06  H4   H5   H6
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C12  C19  N10  H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  C14  C17  H10
CONECT      C16    4 N15  C17  H11  H12
CONECT      C19    4 C11  O20  H13  S1
CONECT      C23    4 C24  C40  O22  H15
CONECT      C27    4 C26  N28  H16  H17
CONECT      C29    3 C30  N28  O37
CONECT      C32    3 C33  C31  H18
CONECT      C33    3 C32  C34  H19
CONECT      N15    3 C16  C14  H20
CONECT      C06    4 C05  C07  C08  H21
CONECT      C08    4 C06  H22  H23  H24
CONECT      C14    3 C13  N15  O18
CONECT      C17    4 C13  C16  H25  H26
CONECT      C24    4 C23  C25  H27  H28
CONECT      C25    4 C24  C26  C39  C40
CONECT      C26    4 C27  C25  H29  H30
CONECT      C30    4 C29  C31  H31  H32
CONECT      C31    3 C32  C30  C36
CONECT      C34    3 C33  C35  H33
CONECT      C35    3 C34  C36  H34
CONECT      C36    3 C31  C35  H35
CONECT      C38    4 C39  N28  H36  H37
CONECT      C39    4 C25  C38  H38  H39
CONECT      C40    4 C23  C25  H40  H41
CONECT      N03    3 C02  C04  H42
CONECT      N10    3 C09  C11  H43
CONECT      N28    3 C27  C29  C38
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H44
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      O37    1 C29
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 N15
CONECT      H21    1 C06
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C34
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 N03
CONECT      H43    1 N10
CONECT      H44    1 O20
CONECT      S1     4 C19  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H14
CONECT      H14    1 O3
END   
HET    FHS             88
HETNAM     FHS (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-(
HETNAM   2 FHS {[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbon
HETNAM   3 FHS yl)-L-leucyl]amino}propane-1-sulfonic acid
FORMUL      FHS    C30 H44 N4 O9 S1

RESIDUE   FHT     31
CONECT      N      3 CA   CAA  H
CONECT      CA     4 N    C    CAF  HA
CONECT      C      3 CA   O    NAJ
CONECT      O      1 C
CONECT      CAA    3 N    CAN  OAM
CONECT      CAF    3 CA   NAD  NAE
CONECT      CAN    3 CAA  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  BR
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAN  CAR  HAS
CONECT      NAB    2 NAC  NAD
CONECT      NAC    3 NAB  NAE  HAC
CONECT      NAD    2 CAF  NAB
CONECT      NAE    2 CAF  NAC
CONECT      NAJ    3 C    NAK  HAJ
CONECT      NAK    4 NAJ  HAU  HAT  H1
CONECT      OAM    1 CAA
CONECT      BR     1 CAQ
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAC    1 NAC
CONECT      HAJ    1 NAJ
CONECT      HAU    1 NAK
CONECT      HAT    1 NAK
CONECT      H1     1 NAK
END   
HET    FHT             31
HETNAM     FHT [[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2
HETNAM   2 FHT ,3,4-tetrazol-5-yl)ethanoyl]amino]azanium
FORMUL      FHT    C10 H11 Br1 N7 O2 1+

RESIDUE   FHU     37
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     4 C4   C6   C1'  F5
CONECT      C6     4 N1   C5   O6   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      F5     1 C5
CONECT      O6     2 C6   HO6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HO6    1 O6
END   
HET    FHU             37
HETNAM     FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-MONOPHOSPHA
HETNAM   2 FHU TE
FORMUL      FHU    C9 H14 F1 N2 O10 P1

RESIDUE   FHV     31
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  C15
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  N07  C15
CONECT      N07    3 C06  C08  H07
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  C14
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N10  C13 H141 H142
CONECT      C15    3 C02  C06  H15
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H03    1 C03
CONECT      H15    1 C15
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H07    1 N07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    FHV             31
HETNAM     FHV N-(3-METHYLPHENYL)PYRROLIDINE-1-CARBOXAMIDE
FORMUL      FHV    C12 H16 N2 O1

RESIDUE   FHW     29
CONECT      CAA    3 CAB  CAF  CAQ
CONECT      CAB    3 CAA  CAC  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAA  CAE  H5
CONECT      CAK    3 CAL  NAI  NAJ
CONECT      CAL    4 CAK  CAM  CAQ  H6
CONECT      CAM    3 CAL  NAO  OAN
CONECT      CAQ    4 CAA  CAL  H7   H8
CONECT      NAG    3 NAH  NAI  H9
CONECT      NAH    2 NAG  NAJ
CONECT      NAI    2 CAK  NAG
CONECT      NAJ    2 CAK  NAH
CONECT      NAO    3 CAM  NAP  H10
CONECT      NAP    3 NAO  H11  H12
CONECT      OAN    1 CAM
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAL
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 NAG
CONECT      H10    1 NAO
CONECT      H11    1 NAP
CONECT      H12    1 NAP
END   
HET    FHW             29
HETNAM     FHW (2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propane
HETNAM   2 FHW hydrazide
FORMUL      FHW    C10 H12 N6 O1

RESIDUE   FHX     41
CONECT      C1     4 C4   N2   C15  C16
CONECT      C3     4 C4   N2   H1   H2
CONECT      C4     4 C1   C3   C23  H3
CONECT      N2     3 C1   C3   C18
CONECT      C7     3 C8   N5   N6
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   N10  N14
CONECT      C11    3 C12  N10  H4
CONECT      C12    3 C8   C11  H5
CONECT      C13    3 N14  N6   H6
CONECT      C15    4 C1   N5   H7   H8
CONECT      C16    4 C1   C17  H9   H10
CONECT      C17    4 C16  N5   H11  H12
CONECT      C18    3 N2   C20  O19
CONECT      C20    4 C18  C21  H13  H14
CONECT      C21    2 C20  N22
CONECT      C23    4 C4   H15  H16  H17
CONECT      N10    3 C9   C11  H18
CONECT      N14    2 C9   C13
CONECT      N22    1 C21
CONECT      N5     3 C7   C15  C17
CONECT      N6     2 C7   C13
CONECT      O19    1 C18
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 N10
END   
HET    FHX             41
HETNAM     FHX 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)
HETNAM   2 FHX -1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propane
HETNAM   3 FHX nitrile
FORMUL      FHX    C16 H18 N6 O1

RESIDUE   FHY     67
CONECT      CBI    4 CBG  H1   H2   H3
CONECT      CBG    3 CBI  OBH  NBF
CONECT      OBH    1 CBG
CONECT      NBF    3 CBG  CBE  H4
CONECT      CBE    4 NBF  CBB  CAP  H5
CONECT      CBB    4 CBE  OBC  OBA  H6
CONECT      OBC    2 CBB  CBD
CONECT      CBD    4 OBC  H7   H8   H9
CONECT      OBA    2 CBB  CAZ
CONECT      CAZ    4 OBA  CAY  CAQ  H10
CONECT      CAY    4 CAZ  OAX  H11  H12
CONECT      OAX    2 CAY  CAS
CONECT      CAS    4 OAX  CAT  CAU  OAR
CONECT      CAT    4 CAS  H13  H14  H15
CONECT      CAU    3 CAS  OAV  OAW
CONECT      OAV    2 CAU  H16
CONECT      OAW    1 CAU
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    4 CAZ  OAR  CAP  H17
CONECT      CAP    4 CBE  CAQ  O1   H18
CONECT      O1     2 CAP  C1
CONECT      C1     4 O1   O5   C2   H19
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H20
CONECT      C6     4 C5   O6   H21  H22
CONECT      O6     2 C6   H23
CONECT      C4     4 C5   O4   C3   H24
CONECT      O4     2 C4   H25
CONECT      C3     4 C4   O3   C2   H26
CONECT      O3     2 C3   H27
CONECT      C2     4 C1   C3   N2   H28
CONECT      N2     3 C2   C7   H29
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H30  H31  H32
CONECT      H1     1 CBI
CONECT      H2     1 CBI
CONECT      H3     1 CBI
CONECT      H4     1 NBF
CONECT      H5     1 CBE
CONECT      H6     1 CBB
CONECT      H7     1 CBD
CONECT      H8     1 CBD
CONECT      H9     1 CBD
CONECT      H10    1 CAZ
CONECT      H11    1 CAY
CONECT      H12    1 CAY
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 OAV
CONECT      H17    1 CAQ
CONECT      H18    1 CAP
CONECT      H19    1 C1
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 O6
CONECT      H24    1 C4
CONECT      H25    1 O4
CONECT      H26    1 C3
CONECT      H27    1 O3
CONECT      H28    1 C2
CONECT      H29    1 N2
CONECT      H30    1 C8
CONECT      H31    1 C8
CONECT      H32    1 C8
END   
HET    FHY             67
HETNAM     FHY (2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamin
HETNAM   2 FHY o)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-
HETNAM   3 FHY 4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D
HETNAM   4 FHY -mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D
HETNAM   5 FHY -glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d]
HETNAM   6 FHY [1,3]dioxine-2-carboxylic acid
FORMUL      FHY    C20 H32 N2 O13

RESIDUE   FHZ     33
CONECT      CAA    3 CAB  CAF  CAQ
CONECT      CAB    3 CAA  CAC  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  OAR
CONECT      CAE    3 CAD  CAF  H3
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAK    3 CAL  NAI  NAJ
CONECT      CAL    4 CAK  CAM  CAQ  H5
CONECT      CAM    3 CAL  NAO  OAN
CONECT      CAQ    4 CAA  CAL  H6   H7
CONECT      CAS    4 OAR  H8   H9   H10
CONECT      NAG    3 NAH  NAI  H11
CONECT      NAH    2 NAG  NAJ
CONECT      NAI    2 CAK  NAG
CONECT      NAJ    2 CAK  NAH
CONECT      NAO    3 CAM  NAP  H12
CONECT      NAP    3 NAO  H13  H14
CONECT      OAN    1 CAM
CONECT      OAR    2 CAD  CAS
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAL
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 NAG
CONECT      H12    1 NAO
CONECT      H13    1 NAP
CONECT      H14    1 NAP
END   
HET    FHZ             33
HETNAM     FHZ (2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5
HETNAM   2 FHZ -yl)propanehydrazide
FORMUL      FHZ    C11 H14 N6 O2

RESIDUE   FI0     44
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FI0             44
HETNAM     FI0 (2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylb
HETNAM   2 FI0 utan-2-ol
FORMUL      FI0    C15 H26 N2 O1

RESIDUE   FI1     68
CONECT      C1     3 C3   C8   H1
CONECT      C2     3 C4   C7   H2
CONECT      C3     3 C1   C9   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C7   C9   H5
CONECT      C6     3 C8   C10  H6
CONECT      C7     3 C2   C5   C8
CONECT      C8     3 C1   C6   C7
CONECT      C9     3 C3   C5   S38
CONECT      C10    3 C4   C6  CL39
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C25  N29
CONECT      C15    3 C12  N29  O33
CONECT      C16    3 C26  N30  O34
CONECT      C17    3 C28  N31  O35
CONECT      C18    4 C19  C21  H18 H18A
CONECT      C19    4 C18  C26  H19 H19A
CONECT      C20    4 C25  C27  H20 H20A
CONECT      C21    4 C18  N30  H21 H21A
CONECT      C22    4 C25  N31  H22 H22A
CONECT      C23    4 C27  N29  H23 H23A
CONECT      C24    4 C27  N31  H24 H24A
CONECT      C25    4 C14  C20  C22  H25
CONECT      C26    4 C16  C19  N32  H26
CONECT      C27    4 C20  C23  C24  H27
CONECT      C28    4 C17  N30  H28 H28A
CONECT      N29    3 C14  C15  C23
CONECT      N30    3 C16  C21  C28
CONECT      N31    3 C17  C22  C24
CONECT      N32    3 C26  S38 HN32
CONECT      O33    1 C15
CONECT      O34    1 C16
CONECT      O35    1 C17
CONECT      O36    1 S38
CONECT      O37    1 S38
CONECT      S38    4 C9   N32  O36  O37
CONECT     CL39    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN32    1 N32
END   
HET    FI1             68
HETNAM     FI1 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihyd
HETNAM   2 FI1 ro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)
HETNAM   3 FI1 -yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
FORMUL      FI1    C28 H29 Cl1 N4 O5 S1

RESIDUE   FI3     86
CONECT      CAV    4 CAW  H1   H2   H3
CONECT      CAW    4 CAV  CBL  H4   H5
CONECT      CBL    3 CAW  OAF  NBF
CONECT      OAF    1 CBL
CONECT      NBF    3 CBL  CBO  H6
CONECT      CBO    3 NBF  CAO  CAN
CONECT      CAO    3 CBO  CAM  H7
CONECT      CAM    3 CAO  CBN  H8
CONECT      CAN    3 CBO  CAL  H9
CONECT      CAL    3 CAN  CBN  H10
CONECT      CBN    3 CAM  CAL  CBC
CONECT      CBC    4 CBN  NCB  H11  H12
CONECT      NCB    3 CBC  CBM  C4
CONECT      CBM    3 NCB  OAG  NBG
CONECT      OAG    1 CBM
CONECT      NBG    3 CBM  CBX  H13
CONECT      CBX    3 NBG  CBU  CBT
CONECT      CBU    3 CBX  CLI  CBW
CONECT      CLI    1 CBU
CONECT      CBT    3 CBX  CLH  CBV
CONECT      CLH    1 CBT
CONECT      CBV    3 CBT  OBI  CAU
CONECT      OBI    2 CBV  CAA
CONECT      CAA    4 OBI  H14  H15  H16
CONECT      CAU    3 CBV  CBW  H17
CONECT      CBW    3 CBU  CAU  OBJ
CONECT      OBJ    2 CBW  CAB
CONECT      CAB    4 OBJ  H18  H19  H20
CONECT      C4     3 NCB  C5   N3
CONECT      C5     3 C4   C6   H21
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NBH
CONECT      NBH    3 C6   CBP  H23
CONECT      CBP    3 NBH  CAQ  CAP
CONECT      CAQ    3 CBP  CAS  H24
CONECT      CAS    3 CAQ  CBR  H25
CONECT      CAP    3 CBP  CAR  H26
CONECT      CAR    3 CAP  CBR  H27
CONECT      CBR    3 CAS  CAR  NCA
CONECT      NCA    3 CBR  CAZ  CBA
CONECT      CAZ    4 NCA  CAX  H28  H29
CONECT      CAX    4 CAZ  NBZ  H30  H31
CONECT      NBZ    3 CAX  CAC  CAY
CONECT      CAC    4 NBZ  H33  H34  H35
CONECT      CAY    4 NBZ  CBA  H36  H37
CONECT      CBA    4 NCA  CAY  H38  H39
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 NBF
CONECT      H7     1 CAO
CONECT      H8     1 CAM
CONECT      H9     1 CAN
CONECT      H10    1 CAL
CONECT      H11    1 CBC
CONECT      H12    1 CBC
CONECT      H13    1 NBG
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAU
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 C5
CONECT      H22    1 C2
CONECT      H23    1 NBH
CONECT      H24    1 CAQ
CONECT      H25    1 CAS
CONECT      H26    1 CAP
CONECT      H27    1 CAR
CONECT      H28    1 CAZ
CONECT      H29    1 CAZ
CONECT      H30    1 CAX
CONECT      H31    1 CAX
CONECT      H33    1 CAC
CONECT      H34    1 CAC
CONECT      H35    1 CAC
CONECT      H36    1 CAY
CONECT      H37    1 CAY
CONECT      H38    1 CBA
CONECT      H39    1 CBA
END   
HET    FI3             86
HETNAM     FI3 N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-
HETNAM   2 FI3 {[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl
HETNAM   3 FI3 )amino}methyl)phenyl]propanamide
FORMUL      FI3    C34 H38 Cl2 N8 O4

RESIDUE   FI4     46
CONECT      FAD    1 CAU
CONECT      CAU    3 FAD  CAL  CAX
CONECT      CAL    3 CAU  CAT  HAL
CONECT      CAT    3 CAL  FAC  CAH
CONECT      FAC    1 CAT
CONECT      CAH    3 CAT  CAK  HAH
CONECT      CAK    3 CAH  CAX  HAK
CONECT      CAX    3 CAU  CAK  OAS
CONECT      OAS    2 CAX  CAW
CONECT      CAW    3 OAS  NAP  NAO
CONECT      NAP    2 CAW  CBB
CONECT      NAO    2 CAW  CAZ
CONECT      CAZ    3 NAO  NAQ  CBC
CONECT      NAQ    3 CAZ  CAM HNAQ
CONECT      CAM    4 NAQ  CBD  HAM HAMA
CONECT      CBD    4 CAM  OAB  CAA  HBD
CONECT      OAB    2 CBD HOAB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      CBC    3 CAZ  CBB  CBA
CONECT      CBB    3 NAP  CBC  NAR
CONECT      NAR    3 CBB  NAN  H16
CONECT      NAN    2 NAR  CBA
CONECT      CBA    3 CBC  NAN  CAY
CONECT      CAY    3 CBA  CAV  CAJ
CONECT      CAV    3 CAY CLAE  CAI
CONECT     CLAE    1 CAV
CONECT      CAJ    3 CAY  CAG  HAJ
CONECT      CAG    3 CAJ  CAF  HAG
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HNAQ    1 NAQ
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HBD    1 CBD
CONECT     HOAB    1 OAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      H16    1 NAR
END   
HET    FI4             46
HETNAM     FI4 (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-
HETNAM   2 FI4 pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
FORMUL      FI4    C20 H16 Cl1 F2 N5 O2

RESIDUE   FI5     31
CONECT      C16    4 C15  C11  H1   H2
CONECT      C15    4 C16  N14  H3   H4
CONECT      C13    4 C12  N14  H5   H6
CONECT      C12    4 C13  C11  H7   H8
CONECT      C11    4 C16  C12  O10  H9
CONECT      C02    3 C04  N01  O03
CONECT      C04    3 C02  C09  N05
CONECT      C06    3 C07  N05  H10
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  O10
CONECT      C09    3 C04  C08  H12
CONECT      N01    3 C02  H13  H14
CONECT      N05    2 C04  C06
CONECT      N14    3 C15  C13  H15
CONECT      O03    1 C02
CONECT      O10    2 C11  C08
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 N01
CONECT      H14    1 N01
CONECT      H15    1 N14
END   
HET    FI5             31
HETNAM     FI5 4-piperidin-4-yloxypyridine-2-carboxamide
FORMUL      FI5    C11 H15 N3 O2

RESIDUE   FI8    146
CONECT      C1     4 C3   O6   H1   H2
CONECT      C10    3 C11  C9   H3
CONECT      C11    4 C10  C12  C22  H4
CONECT      C12    4 C11  C13  O4   H5
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  H7
CONECT      C17    4 C16  C18  H8   H9
CONECT      C18    4 C17  C19  O1   H10
CONECT      C19    4 C18  C20  O5A  H11
CONECT      C2     3 C3   O1   O2
CONECT      C20    4 C19  H12  H13  H14
CONECT      C21    4 C9   H15  H16  H17
CONECT      C22    4 C11  C23  H18  H19
CONECT      C23    4 C22  H20  H21  H22
CONECT      C24    4 C13  H23  H24  H25
CONECT      C25    4 C15  H26  H27  H28
CONECT      C26    4 C27  O6   O7   H29
CONECT      C27    4 C26  C28  O9   H30
CONECT      C28    4 C27  C29  O8   H31
CONECT      C29    4 C28  C30  O10  H32
CONECT      C3     3 C1   C2   C4
CONECT      C30    4 C29  C31  O7   H34
CONECT      C31    4 C30  H35  H36  H37
CONECT      C32    4 O9   H38  H39  H40
CONECT      C33    3 C34  O10  O11
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  O13
CONECT      C36    3 C35  C37  CL1
CONECT      C37    3 C36  C38  O12
CONECT      C38    3 C37  C39  CL2
CONECT      C39    3 C34  C38  C40
CONECT      C4     3 C3   C5   H41
CONECT      C40    4 C39  C41  H43  H44
CONECT      C41    4 C40  H45  H46  H47
CONECT      C42    4 C43  O14  O4   H48
CONECT      C43    4 C42  C44  O15  H49
CONECT      C44    4 C43  C45  O16  H50
CONECT      C45    4 C44  C46  O17  H51
CONECT      C46    4 C45  C47  C48  O14
CONECT      C47    4 C46  H52  H53  H54
CONECT      C48    4 C46  H55  H56  H57
CONECT      C49    3 C50  O17  O18
CONECT      C5     3 C4   C6   H58
CONECT      C50    4 C49  C51  C52  H59
CONECT      C51    4 C50  H60  H61  H62
CONECT      C52    4 C50  H63  H64  H65
CONECT      C6     3 C5   C7   H66
CONECT      C7     4 C6   C8   H67  H68
CONECT      C8     4 C7   C9   O3   H69
CONECT      C9     3 C10  C21  C8
CONECT      O1     2 C18  C2
CONECT      O10    2 C29  C33
CONECT      O11    1 C33
CONECT      O12    2 C37  H70
CONECT      O13    2 C35  H71
CONECT      O14    2 C42  C46
CONECT      O15    2 C43  H72
CONECT      O16    2 C44  H73
CONECT      O17    2 C45  C49
CONECT      O18    1 C49
CONECT      O2     1 C2
CONECT      O3     2 C8   H74
CONECT      O4     2 C12  C42
CONECT      O5A    2 C19  H75
CONECT      O6     2 C1   C26
CONECT      O7     2 C26  C30
CONECT      O8     2 C28  H76
CONECT      O9     2 C27  C32
CONECT      CL1    1 C36
CONECT      CL2    1 C38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C4
CONECT      H43    1 C40
CONECT      H44    1 C40
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H47    1 C41
CONECT      H48    1 C42
CONECT      H49    1 C43
CONECT      H50    1 C44
CONECT      H51    1 C45
CONECT      H52    1 C47
CONECT      H53    1 C47
CONECT      H54    1 C47
CONECT      H55    1 C48
CONECT      H56    1 C48
CONECT      H57    1 C48
CONECT      H58    1 C5
CONECT      H59    1 C50
CONECT      H60    1 C51
CONECT      H61    1 C51
CONECT      H62    1 C51
CONECT      H63    1 C52
CONECT      H64    1 C52
CONECT      H65    1 C52
CONECT      H66    1 C6
CONECT      H67    1 C7
CONECT      H68    1 C7
CONECT      H69    1 C8
CONECT      H70    1 O12
CONECT      H71    1 O13
CONECT      H72    1 O15
CONECT      H73    1 O16
CONECT      H74    1 O3
CONECT      H75    1 O5A
CONECT      H76    1 O8
END   
HET    FI8            146
HETNAM     FI8 Fidaxomicin
FORMUL      FI8    C52 H74 Cl2 O18

RESIDUE   FI9     31
CONECT      C02    4 C03  C07  N01  H1
CONECT      C03    4 C02  C04  H2   H3
CONECT      C04    4 C03  N05  H4   H5
CONECT      C06    4 C07  N05  H6   H7
CONECT      C07    4 C02  C06  H8   H9
CONECT      C08    3 C10  N05  O09
CONECT      C10    3 C08  C11  C16
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  N15  O14
CONECT      C16    3 C10  N15  H13
CONECT      N01    3 C02  H14  H15
CONECT      N05    3 C04  C06  C08
CONECT      N15    3 C13  C16  H12
CONECT      O09    1 C08
CONECT      O14    1 C13
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H13    1 C16
CONECT      H14    1 N01
CONECT      H15    1 N01
CONECT      H12    1 N15
END   
HET    FI9             31
HETNAM     FI9 5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one
FORMUL      FI9    C11 H15 N3 O2

RESIDUE   FIB     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   I1   C2
CONECT      I1     1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    FIB             12
HETNAM     FIB 1,2,3,4,5-pentafluoro-6-iodobenzene
FORMUL      FIB    C6 F5 I1

RESIDUE   FIC     19
CONECT      O12    2 C10 HO12
CONECT      C10    3 O12  O11  C2
CONECT      O11    1 C10
CONECT      C2     3 C10  N1   C3
CONECT      N1     3 C2   C8   HN1
CONECT      C3     3 C2   C9   H3
CONECT      C9     3 C3   C4   C8
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   F14  C6
CONECT      F14    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C9   C7
CONECT     HO12    1 O12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    FIC             19
HETNAM     FIC 5-fluoroindole-2-carboxylic acid
FORMUL      FIC    C9 H6 F1 N1 O2

RESIDUE   FID     30
CONECT      C2I    3 N4   N1I  O3I
CONECT      N4     3 C2I  C5   H4
CONECT      C5     3 N4   C7I  O6I
CONECT      C7I    4 C5   C12  C8I  N1I
CONECT      C12    3 C7I  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F17  C15
CONECT      F17    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  O10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C19  C8I  H9
CONECT      C19    3 C9   N21  O20
CONECT      N21    3 C19 H211 H212
CONECT      O20    1 C19
CONECT      C8I    4 C7I  C9  H8I1 H8I2
CONECT      N1I    3 C2I  C7I  H1I
CONECT      O6I    1 C5
CONECT      O3I    1 C2I
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
CONECT      H1I    1 N1I
END   
HET    FID             30
HETSYN     FID FIDARESTAT
HETNAM     FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FID ZOLIDINE]-2',5'-DIONE
FORMUL      FID    C12 H10 F1 N3 O4

RESIDUE   FIF     21
CONECT      O6B    2 C6  HO6B
CONECT      C6     3 O6B  O6A  C5
CONECT      O6A    1 C6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   F2   C1   H2
CONECT      F2     1 C2
CONECT      C1     4 O5   C2   H1   H9
CONECT     HO6B    1 O6B
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H9     1 C1
END   
HET    FIF             21
HETSYN     FIF 2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride, bou
HETSYN   2 FIF nd form
HETNAM     FIF 2,6-anhydro-5-deoxy-5-fluoro-L-idonic acid
FORMUL      FIF    C6 H9 F1 O5

RESIDUE   FIG     30
CONECT      C      4 S    C1   H    HA
CONECT      N      2 C8   C9
CONECT      O      1 C1
CONECT      S      2 C    C8
CONECT      C1     3 C    O    C2
CONECT      N1     3 C8   C12  HN1
CONECT      O1     2 C11  HO1
CONECT      C2     3 C1   C3   C7
CONECT      O2     1 C11
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    S    N1
CONECT      C9     3 N    C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 O1   O2   C10
CONECT      C12    3 N1   O3   C10
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    FIG             30
HETNAM     FIG 6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyri
HETNAM   2 FIG midine-5-carboxylic acid
FORMUL      FIG    C13 H10 N2 O4 S1

RESIDUE   FIH     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S11  C14
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C7   C10
CONECT      F12    1 C2
CONECT      C14    3 C7   O15  O16
CONECT      O15    2 C14  H15
CONECT      O16    1 C14
CONECT      N17    3 C8   S18  H17
CONECT      S18    4 N17  C20  O26  O27
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 S18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    1 S18
CONECT      O27    1 S18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 O15
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    FIH             40
HETSYN     FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC
HETSYN   2 FIH  ACI
HETNAM     FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}T
HETNAM   2 FIH HIOPHENE-2-CARBOXYLIC ACID
FORMUL      FIH    C18 H14 F1 N1 O4 S2

RESIDUE   FII     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C6   C10
CONECT      C6     4 C2   H61  H62  H63
CONECT      C10    3 C2   C11 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    3 C12  C18  C22
CONECT      C18    4 C15 H181 H182 H183
CONECT      C22    3 C15  C23 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C27 H241 H242
CONECT      C27    3 C24  C30  C34
CONECT      C30    4 C27 H301 H302 H303
CONECT      C34    3 C27  C35 H341
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  N42
CONECT      N42    3 O36  C43  HN1
CONECT      C43    3 N42  O44  C45
CONECT      O44    1 C43
CONECT      C45    4 C43  P46 H451 H452
CONECT      P46    4 C45  O49  O50  O51
CONECT      O49    1 P46
CONECT      O50    2 P46 H501
CONECT      O51    2 P46 H511
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN1    1 N42
CONECT     H451    1 C45
CONECT     H452    1 C45
xxCONECT     H501    1 O50
xxCONECT     H511    1 O51
END   
HET    FII             54
HETSYN     FII FPP ANALOG
HETNAM     FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-M
HETNAM   2 FII ETHYL]-PHOSPHONIC ACID
FORMUL      FII    C17 H30 N1 O5 P1

RESIDUE   FIJ     42
CONECT      C14    4 C09  H1   H2   H3
CONECT      C15    3 C16  C11  C09
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C    CL
CONECT      C10    3 C11  C    H5
CONECT      C11    3 C15  C10  O
CONECT      C12    4 C07  H6   H7   H8
CONECT      C13    4 C07  H9   H10  H11
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  O01
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C03  C05  O02
CONECT      C05    3 C04  C06  CL1
CONECT      C06    3 C01  C05  H13
CONECT      C07    4 C12  C13  C01  C08
CONECT      C08    4 C07  C09  H14  H15
CONECT      C09    4 C14  C15  C08  O01
CONECT      C      3 C17  C10  O03
CONECT      O01    2 C02  C09
CONECT      O02    2 C04  H16
CONECT      O03    2 C    H17
CONECT      O      2 C11  H18
CONECT      CL1    1 C05
CONECT      CL     1 C17
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C03
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 O02
CONECT      H17    1 O03
CONECT      H18    1 O
END   
HET    FIJ             42
HETNAM     FIJ 4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-ox
HETNAM   2 FIJ idanyl-3~{H}-chromen-2-yl]benzene-1,3-diol
FORMUL      FIJ    C18 H18 Cl2 O4

RESIDUE   FIK     78
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H1
CONECT      C05    4 C04  C06  H2   H3
CONECT      C06    4 C05  C07  C08  H4
CONECT      C07    4 C06  H5   H6   H7
CONECT      C08    4 C06  H8   H9   H10
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C12  C19  N10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  C17  H14
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H15  H16
CONECT      C17    4 C13  C16  H17  H18
CONECT      C19    4 C11  O20  SG   H19
CONECT      C23    4 C24  C34  O22  H20
CONECT      C24    4 C23  C25  H21  H22
CONECT      C25    4 C24  C26  C33  C34
CONECT      C26    4 C25  N27  H23  H24
CONECT      C28    3 C29  N27  O32
CONECT      C29    4 C28  H25  C1   C2
CONECT      C33    4 C25  N27  H28  H29
CONECT      C34    4 C23  C25  H30  H31
CONECT      N03    3 C02  C04  H32
CONECT      N10    3 C09  C11  H33
CONECT      N15    3 C14  C16  H34
CONECT      N27    3 C26  C28  C33
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H35
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      O32    1 C28
CONECT      SG     4 C19  O1   O2   O3
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C29
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 N03
CONECT      H33    1 N10
CONECT      H34    1 N15
CONECT      H35    1 O20
CONECT      O1     1 SG
CONECT      O2     2 SG   H36
CONECT      O3     1 SG
CONECT      H36    1 O2
CONECT      C1     4 C29  H26  H27  H37
CONECT      C2     4 C29  H38  H39  H40
CONECT      H26    1 C1
CONECT      H27    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C2
CONECT      H39    1 C2
CONECT      H40    1 C2
END   
HET    FIK             78
HETNAM     FIK (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)ox
HETNAM   2 FIK y]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrr
HETNAM   3 FIK olidin-3-yl]propane-1-sulfonic acid
FORMUL      FIK    C24 H40 N4 O9 S1

RESIDUE   FIL     41
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  O21
CONECT      N20    3 C18 H201 H202
CONECT      O21    2 C18  N2
CONECT      N2     2 O21  C1
CONECT      C1     3 N2   C17  C3
CONECT      C17    4 C1  H171 H172 H173
CONECT      C3     3 C1   C4   C16
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   C9
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      C9     3 C6   C16  O10
CONECT      C16    3 C3   C9   H16
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    FIL             41
HETSYN     FIL FILAMINAST
HETNAM     FIL (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-(
HETNAM   2 FIL AMINOCARBONYL)OXIME
FORMUL      FIL    C15 H20 N2 O4

RESIDUE   FIN     48
CONECT      C14    3 C15  C2   C4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C1   O1
CONECT      C1     3 C17  C2   H1
CONECT      C2     3 C14  C1   H2
CONECT      O1     2 C17  C3
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C14  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C10  HN1
CONECT      C10    4 N1   C11  P1   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      P1     4 C10  O4   O5   O6
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
END   
HET    FIN             48
HETNAM     FIN (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}
HETNAM   2 FIN -2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      FIN    C17 H22 N1 O6 P1 S1

RESIDUE   FIO     27
CONECT      N10    3 C11 HN10  H2
CONECT      C11    4 N10  C12  C15  H11
CONECT      C12    3 C11  O14  OXT
CONECT      O14    1 C12
CONECT      C15    4 C11  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  N21
CONECT      C20    4 C19  F1   H20 H20A
CONECT      N21    2 C19 HN21
CONECT      F1     1 C20
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT      H2     1 N10
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    FIO             27
HETNAM     FIO N~5~-[(1E)-2-fluoroethanimidoyl]-L-ornithine
FORMUL      FIO    C7 H14 F1 N3 O2

RESIDUE   FIP     31
CONECT      C3     3 C9   C2   C3P
CONECT      C9     3 C3   C8   C4
CONECT      C8     3 C9   N1   C7
CONECT      C4     3 C9   C5   H4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C8   C2   HN1
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C7   C5   H6
CONECT      F      1 C5
CONECT      C3P    4 C3   C2P H3P1 H3P2
CONECT      C2P    4 C3P  C1P H2P1 H2P2
CONECT      C1P    4 C2P  OP4 H1P1 H1P2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      OP4    2 C1P  P
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
END   
HET    FIP             31
HETNAM     FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE
FORMUL      FIP    C11 H13 F1 N1 O4 P1

RESIDUE   FIQ     22
CONECT      C10    4 C06  C11  C12  H1
CONECT      C01    4 N02  H2   H3   H4
CONECT      C03    3 N02  N05  O04
CONECT      C06    3 C10  C07  N05
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  N02  O09
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C10  C11  H9   H10
CONECT      N02    3 C01  C03  C08
CONECT      N05    3 C03  C06  H6
CONECT      O04    1 C03
CONECT      O09    1 C08
CONECT      H1     1 C10
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C01
CONECT      H5     1 C07
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H6     1 N05
END   
HET    FIQ             22
HETNAM     FIQ 6-cyclopropyl-3-methyl-1H-pyrimidine-2,4-dione
FORMUL      FIQ    C8 H10 N2 O2

RESIDUE   FIR     30
CONECT      O3I    1 C2I
CONECT      O6I    1 C5
CONECT      N1I    3 C2I  C7I  H1I
CONECT      C2I    3 O3I  N1I  N4
CONECT      N4     3 C2I  C5   HN4
CONECT      O10    2 C11  C9
CONECT      C16    3 C11  C15  H16
CONECT      C11    3 O10  C16  C12
CONECT      C12    3 C11  C13  C7I
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F17
CONECT      C15    3 C16  C14  H15
CONECT      C9     4 O10  C19  C8I  H9
CONECT      C5     3 O6I  N4   C7I
CONECT      F17    1 C14
CONECT      O20    1 C19
CONECT      N21    3 C19 H211 H212
CONECT      C19    3 C9   O20  N21
CONECT      C7I    4 N1I  C12  C5   C8I
CONECT      C8I    4 C9   C7I H8I1 H8I2
CONECT      H1I    1 N1I
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
END   
HET    FIR             30
HETSYN     FIR FIDARESTAT(STEREOISOMER)
HETNAM     FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FIR ZOLIDINE]-2',5'-DIONE
FORMUL      FIR    C12 H10 F1 N3 O4

RESIDUE   FIS     30
CONECT      O3I    1 C2I
CONECT      O6I    1 C5
CONECT      N1I    3 C2I  C7I  H1I
CONECT      C2I    3 O3I  N1I  N4
CONECT      N4     3 C2I  C5   HN4
CONECT      F17    1 C14
CONECT      C16    3 C11  C15  H16
CONECT      C11    3 C16  C12  O10
CONECT      C12    3 C11  C13  C7I
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 F17  C13  C15
CONECT      C15    3 C16  C14  H15
CONECT      O10    2 C11  C9
CONECT      C5     3 O6I  N4   C7I
CONECT      N21    3 C19 H211 H212
CONECT      O20    1 C19
CONECT      C19    3 N21  O20  C9
CONECT      C7I    4 N1I  C12  C5   C8I
CONECT      C8I    4 C7I  C9  H8I1 H8I2
CONECT      C9     4 O10  C19  C8I  H9
CONECT      H1I    1 N1I
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
CONECT      H9     1 C9
END   
HET    FIS             30
HETSYN     FIS FIDARESTAT(STEREOISOMER)
HETNAM     FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FIS ZOLIDINE]-2',5'-DIONE
FORMUL      FIS    C12 H10 F1 N3 O4

RESIDUE   FIT     63
CONECT      N1     3 C4   C3   HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C19  C20  HN2
CONECT      C4     4 N1   C5   C9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O1     1 C3
CONECT      O2     1 C19
CONECT      C1     3 C2   C9   H1
CONECT      C3     3 N1   C2   O1
CONECT      C7     4 C6   C8   C13  H7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C4   C1   C8   C18
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C16  C17
CONECT      C13    4 C7   C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C12  C15  C19  H16
CONECT      C17    4 C12  H17 H17A H17B
CONECT      C18    4 C9   H18 H18A H18B
CONECT      C19    3 N2   O2   C16
CONECT      C20    4 N2   C21  C22  C23
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C23    4 C20  H23 H23A H23B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    FIT             63
HETSYN     FIT FINASTERIDE
HETNAM     FIT (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimeth
HETNAM   2 FIT yl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradeca
HETNAM   3 FIT hydro-1H-indeno[5,4-f]quinoline-7-carboxamide
FORMUL      FIT    C23 H36 N2 O2

RESIDUE   FIV     21
CONECT      O2     1 C11
CONECT      C11    3 O2   O1   C7
CONECT      O1     2 C11  H1
CONECT      C7     3 C11  C8   C5
CONECT      C8     3 C7   C3   H2
CONECT      C3     3 C8   C1   H3
CONECT      C5     3 C7   C2   H4
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C10  H5
CONECT      C10    3 C6   C9   H6
CONECT      C9     3 C10  C4   H7
CONECT      C4     3 C9   C1   H8
CONECT      C1     3 C3   C2   C4
CONECT      H1     1 O1
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C4
END   
HET    FIV             21
HETSYN     FIV 2-naphthoic acid
HETNAM     FIV naphthalene-2-carboxylic acid
FORMUL      FIV    C11 H8 O2

RESIDUE   FIW     78
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H1
CONECT      C05    4 C04  C06  H2   H3
CONECT      C06    4 C05  C07  C08  H4
CONECT      C07    4 C06  H5   H6   H7
CONECT      C08    4 C06  H8   H9   H10
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C12  C19  N10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  C17  H14
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H15  H16
CONECT      C17    4 C13  C16  H17  H18
CONECT      C19    4 C11  O20  SG   H19
CONECT      C23    4 C24  C34  O22  H20
CONECT      C24    4 C23  C25  H21  H22
CONECT      C25    4 C24  C26  C33  C34
CONECT      C26    4 C25  N27  H23  H24
CONECT      C28    3 C29  N27  O32
CONECT      C29    4 C28  H25  C1   C2
CONECT      C33    4 C25  N27  H28  H29
CONECT      C34    4 C23  C25  H30  H31
CONECT      N03    3 C02  C04  H32
CONECT      N10    3 C09  C11  H33
CONECT      N15    3 C14  C16  H34
CONECT      N27    3 C26  C28  C33
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H35
CONECT      O21    1 C09
CONECT      O22    2 C02  C23
CONECT      O32    1 C28
CONECT      SG     4 C19  O1   O2   O3
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C29
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
CONECT      H32    1 N03
CONECT      H33    1 N10
CONECT      H34    1 N15
CONECT      H35    1 O20
CONECT      O1     1 SG
CONECT      O2     2 SG   H26
CONECT      O3     1 SG
CONECT      C1     4 C29  H27  H36  H37
CONECT      C2     4 C29  H38  H39  H40
CONECT      H26    1 O2
CONECT      H27    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C2
CONECT      H39    1 C2
CONECT      H40    1 C2
END   
HET    FIW             78
HETNAM     FIW (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azas
HETNAM   2 FIW piro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(
HETNAM   3 FIW 3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      FIW    C24 H40 N4 O9 S1

RESIDUE   FIX     21
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C5   O6   H6
CONECT      O6     1 C6
CONECT     HO1A    1 O1A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    FIX             21
HETSYN     FIX D-Fructuronate
HETNAM     FIX D-fructuronic acid
FORMUL      FIX    C6 H8 O7

RESIDUE   FIY     37
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C12  N05
CONECT      C06    3 C07  C11  N05
CONECT      C07    3 C03  C06  C08
CONECT      C08    3 C07  C09  O10
CONECT      C09    4 C08  H6   H7   H8
CONECT      C11    4 C06  H9   H10  H11
CONECT      C12    3 C04  C13  N16
CONECT      C13    3 C12  S14  H12
CONECT      C15    3 N16  N17  S14
CONECT      C18    3 N17  N19  N20
CONECT      N05    3 C04  C06  H13
CONECT      N16    2 C12  C15
CONECT      N17    2 C15  C18
CONECT      N19    3 C18  H15  H16
CONECT      N20    3 C18  H17  H14
CONECT      O10    1 C08
CONECT      S14    2 C13  C15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 N05
CONECT      H15    1 N19
CONECT      H16    1 N19
CONECT      H17    1 N20
CONECT      H14    1 N20
END   
HET    FIY             37
HETNAM     FIY 2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,
HETNAM   2 FIY 3-thiazol-2-yl]guanidine
FORMUL      FIY    C13 H17 N5 O S

RESIDUE   FJ0     61
CONECT      C15    3 C17  C14  N5
CONECT      C17    3 C15  O4   H1
CONECT      C18    3 C19  C22  C16
CONECT      C19    3 C18  C20  H2
CONECT      C23    4 C21  H3   H4   H5
CONECT      C22    3 C18  C21  H6
CONECT      C21    3 C23  C22  N6
CONECT      C20    3 C19  N6   H7
CONECT      C10    4 N3   C11  H8   H9
CONECT      C9     4 C8   N2   H10  H11
CONECT      O2     2 C12  H12
CONECT      C8     4 C9   O1   H13  H14
CONECT      C7     4 C6   O1   H15  H16
CONECT      C1     3 N    C    N1
CONECT      C2     3 C3   N3   N
CONECT      C3     3 C2   C4   N4
CONECT      O3     1 C14
CONECT      C4     3 C3   C    H17
CONECT      O4     2 C17  C16
CONECT      C5     3 O    N1   N2
CONECT      C6     4 C7   N2   H18  H19
CONECT      C14    3 C15  O3   N4
CONECT      C16    3 C18  O4   N5
CONECT      N6     2 C21  C20
CONECT      N5     2 C15  C16
CONECT      N4     3 C3   C14  H20
CONECT      N3     3 C10  C2   C13
CONECT      C13    4 N3   C12  H21  H22
CONECT      C12    4 O2   C13  C11  H23
CONECT      C11    4 C10  C12  H24  H25
CONECT      N      2 C1   C2
CONECT      C      3 C1   C4   O
CONECT      O      2 C5   C
CONECT      N1     2 C1   C5
CONECT      N2     3 C9   C5   C6
CONECT      O1     2 C8   C7
CONECT      H1     1 C17
CONECT      H2     1 C19
CONECT      H3     1 C23
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C20
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 O2
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C4
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 N4
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C11
CONECT      H25    1 C11
END   
HET    FJ0             61
HETNAM     FJ0 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-
HETNAM   2 FJ0 oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-y
HETNAM   3 FJ0 l]-1,3-oxazole-4-carboxamide
FORMUL      FJ0    C24 H25 N7 O5

RESIDUE   FJ1     27
CONECT      C01    4 C02  C04  H1   H2
CONECT      C02    4 C01  C03  C10  C11
CONECT      C03    4 C02  C06  H3   H4
CONECT      C04    3 C01  C05  O12
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C03  C05  N07
CONECT      N07    3 C06  N08  H5
CONECT      N08    2 N07  C09
CONECT      C09    3 C05  N08  C13
CONECT      C10    4 C02  H6   H7   H8
CONECT      C11    4 C02  H9   H10  H11
CONECT      O12    1 C04
CONECT      C13    4 C09  F14  F15  F16
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 N07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
END   
HET    FJ1             27
HETNAM     FJ1 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-
HETNAM   2 FJ1 indazol-4-one
FORMUL      FJ1    C10 H11 F3 N2 O1

RESIDUE   FJ2     41
CONECT      C01    3 C02  C06  O08
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  O07
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  CL9
CONECT      O07    2 C03  H3
CONECT      O08    2 C01  H4
CONECT      CL9    1 C06
CONECT      C10    3 C04  N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    3 O12  C14  N16
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C20  C24
CONECT      N16    3 C13  C17  H5
CONECT      C17    3 N16  C18  O19
CONECT      C18    4 C17  H6   H7   H8
CONECT      O19    1 C17
CONECT      C20    3 C15  C21  H9
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C15  C23  H12
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  H13  H14  H15
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 O07
CONECT      H4     1 O08
CONECT      H5     1 N16
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C26
END   
HET    FJ2             41
HETNAM     FJ2 N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)
HETNAM   2 FJ2 -1,2-oxazol-5-yl]acetamide
FORMUL      FJ2    C18 H15 Cl1 N2 O5

RESIDUE   FJ3     31
CONECT      C01    3 C02  C06  O08
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  O09
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C16  C17  H3
CONECT      O08    2 C01  H4
CONECT      O09    2 C03  H5
CONECT      C10    3 C04  N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    3 O12  C14  N15
CONECT      C14    3 C10  C13  H6
CONECT      N15    3 C13  H7   H8
CONECT      C16    4 C07  H9   H10  H11
CONECT      C17    4 C07  H12  H13  H14
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 O08
CONECT      H5     1 O09
CONECT      H6     1 C14
CONECT      H7     1 N15
CONECT      H8     1 N15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
END   
HET    FJ3             31
HETNAM     FJ3 4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-
HETNAM   2 FJ3 diol
FORMUL      FJ3    C12 H14 N2 O3

RESIDUE   FJ4     33
CONECT      C01    3 C02  C04  H1
CONECT      C02    3 C01  C03  O11
CONECT      C03    3 C02  C06  CL
CONECT      C04    3 C01  C05  O10
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C03  C05  H2
CONECT      C07    4 C08  C12  H3   H4
CONECT      C08    3 C05  C07  O09
CONECT      O09    1 C08
CONECT      O10    2 C04  H5
CONECT      O11    2 C02  H6
CONECT      C12    3 C07  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      O18    2 C15  C19
CONECT      C19    4 O18  H11  H12  H13
CONECT      CL     1 C03
CONECT      H1     1 C01
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C07
CONECT      H5     1 O10
CONECT      H6     1 O11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
END   
HET    FJ4             33
HETNAM     FJ4 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)eth
HETNAM   2 FJ4 anone
FORMUL      FJ4    C15 H13 Cl1 O4

RESIDUE   FJ5     66
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  O08
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  O07
CONECT      O07    2 C06  H3
CONECT      O08    2 C04  H4
CONECT      C09    4 C03  C11  C12  H5
CONECT      C10    3 C01  N13  C16
CONECT      C11    4 C09  H6   H7   H8
CONECT      C12    4 C09  H9   H10  H11
CONECT      N13    2 C10  O14
CONECT      O14    2 N13  C15
CONECT      C15    3 O14  C16  N25
CONECT      C16    3 C10  C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C17  C21  H15
CONECT      C23    4 C20  N24  H16  H17
CONECT      N24    3 C23  C31  C35
CONECT      N25    3 C15  C26  H19
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  C30  H20
CONECT      C29    4 C28  C30  H21  H22
CONECT      C30    4 C28  C29  H23  H24
CONECT      C31    4 N24  C32  H25  H26
CONECT      C32    4 C31  O33  H27  H28
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35  H29  H30
CONECT      C35    4 N24  C34  H31  H32
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 O07
CONECT      H4     1 O08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H19    1 N25
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
END   
HET    FJ5             66
HETNAM     FJ5 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpho
HETNAM   2 FJ5 lin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarb
HETNAM   3 FJ5 oxamide
FORMUL      FJ5    C27 H31 N3 O5

RESIDUE   FJ6     54
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  O08
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  O07
CONECT      O07    2 C06  H3
CONECT      O08    2 C04  H4
CONECT      C09    4 C03  C11  C12  H5
CONECT      C10    3 C01  N13  C16
CONECT      C11    4 C09  H6   H7   H8
CONECT      C12    4 C09  H9   H10  H11
CONECT      N13    2 C10  O14
CONECT      O14    2 N13  C15
CONECT      C15    3 O14  C16  N25
CONECT      C16    3 C10  C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C17  C21  H15
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  H16  H17  H18
CONECT      N25    3 C15  C26  H19
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  C30  H20
CONECT      C29    4 C28  C30  H21  H22
CONECT      C30    4 C28  C29  H23  H24
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 O07
CONECT      H4     1 O08
CONECT      H5     1 C09
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 N25
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
END   
HET    FJ6             54
HETNAM     FJ6 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxy
HETNAM   2 FJ6 phenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
FORMUL      FJ6    C23 H24 N2 O5

RESIDUE   FJ7     69
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  N08
CONECT      C03    3 C02  C04  F07
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      C09    4 C10  N08  H5   H6
CONECT      C10    4 C09  N11  H7   H8
CONECT      C12    4 C13  N11  H9   H10
CONECT      C13    4 C12  N08  H11  H12
CONECT      C14    4 C15  N11  H13  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  O37
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H17
CONECT      C21    4 C19  C22  N26  H18
CONECT      C22    3 C21  C23  N32
CONECT      C23    3 C22  C24  C30
CONECT      C24    4 C23  C25  H19  H20
CONECT      C25    4 C24  C27  N26  H21
CONECT      C27    3 C25  O28  O29
CONECT      C30    3 C23  C31  C36
CONECT      C31    3 C30  C33  N32
CONECT      C33    3 C31  C34  H22
CONECT      C34    3 C33  C35  H23
CONECT      C35    3 C34  C36  H24
CONECT      C36    3 C30  C35  H25
CONECT      C38    4 O37  H26  H27  H28
CONECT      F07    1 C03
CONECT      N08    3 C02  C09  C13
CONECT      N11    3 C10  C12  C14
CONECT      N26    3 C21  C25  H30
CONECT      N32    3 C22  C31  H32
CONECT      O28    1 C27
CONECT      O29    2 C27  H33
CONECT      O37    2 C16  C38
CONECT      H1     1 C01
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C38
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H30    1 N26
CONECT      H32    1 N32
CONECT      H33    1 O29
END   
HET    FJ7             69
HETNAM     FJ7 (1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}
HETNAM   2 FJ7 -4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-
HETNAM   3 FJ7 3-carboxylic acid
FORMUL      FJ7    C30 H31 F1 N4 O3

RESIDUE   FJ8     30
CONECT      CAE    3 CAF  NAC  NAD
CONECT      CAF    4 CAE  CAG  H1   H2
CONECT      CAG    3 CAF  NAI  OAH
CONECT      CAK    3 CAM  NAJ  H3
CONECT      CAL    3 CAM  CAQ  H4
CONECT      CAM    3 CAK  CAL  CAN
CONECT      CAN    3 CAM  CAO  H5
CONECT      CAO    3 CAN  CAP  H6
CONECT      CAP    3 CAO  CAQ  CAR
CONECT      CAQ    3 CAL  CAP  H7
CONECT      CAR    4 CAP  H8   H9   H10
CONECT      NAA    3 NAB  NAC  H11
CONECT      NAB    2 NAA  NAD
CONECT      NAC    2 CAE  NAA
CONECT      NAD    2 CAE  NAB
CONECT      NAI    3 CAG  NAJ  H12
CONECT      NAJ    2 CAK  NAI
CONECT      OAH    1 CAG
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 NAA
CONECT      H12    1 NAI
END   
HET    FJ8             30
HETNAM     FJ8 ~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}
HETNAM   2 FJ8 -1,2,3,4-tetrazol-5-yl)ethanamide
FORMUL      FJ8    C11 H12 N6 O1

RESIDUE   FJ9     49
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      C7     3 C8   C3   C12
CONECT      C8     3 C7   C9   H4
CONECT      C13    3 O16  C1   N14
CONECT      C15    3 C17  C21  N14
CONECT      C17    3 C15  C18  H5
CONECT      C20    3 C21  O24  C19
CONECT      C21    3 C15  C20  H6
CONECT      C26    4 N25  C27  H7   H8
CONECT      O16    1 C13
CONECT      C1     3 C6   C13  N2
CONECT      C3     3 C4   C7   N2
CONECT      C12    3 C7   C11  H9
CONECT      C11    3 C12  N10  H10
CONECT      N10    2 C11  C9
CONECT      C9     3 C8   N10  H11
CONECT      N2     2 C1   C3
CONECT      N14    3 C13  C15  H12
CONECT      O24    2 C20  C23
CONECT      C23    3 O24  N22  N25
CONECT      N22    2 C23  C19
CONECT      C19    3 C20  N22  C18
CONECT      C18    3 C17  C19  H13
CONECT      N25    3 C26  C23  C30
CONECT      C30    4 N25  C29  H14  H15
CONECT      C29    4 C30  O28  H16  H17
CONECT      O28    2 C29  C27
CONECT      C27    4 C26  O28  H18  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C17
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C9
CONECT      H12    1 N14
CONECT      H13    1 C18
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C27
CONECT      H19    1 C27
END   
HET    FJ9             49
HETNAM     FJ9 N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl
HETNAM   2 FJ9 -pyridine-2-carboxamide
FORMUL      FJ9    C22 H19 N5 O3

RESIDUE   FJA     59
CONECT      CAA    4 CAB  CAH  CAQ  HAA
CONECT      CAB    4 CAA  CAC  CAI  HAB
CONECT      CAC    3 CAB  CAD  CAK
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    4 CAD  CAF  CAL  CAO
CONECT      CAF    3 CAE  CAG  CAN
CONECT      CAG    4 CAF  CAH  OAS  HAG
CONECT      CAH    4 CAA  CAG  OAR  HAH
CONECT      CAI    4 CAB  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAC  CAJ  CAP  HAK
CONECT      CAL    4 CAE  CAM  OAX  HAL
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAF  CAM  CAU
CONECT      CAO    4 CAE  HAO HAOA HAOB
CONECT      CAP    4 CAK  OAT  HAP HAPA
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      OAR    2 CAH HOAR
CONECT      OAS    2 CAG HOAS
CONECT      OAT    2 CAP  CAY
CONECT      CAU    4 CAN  CAV  CAW  H24
CONECT      CAV    4 CAU  HAV HAVA HAVB
CONECT      CAW    4 CAU  HAW HAWA  H30
CONECT      OAX    2 CAL HOAX
CONECT      CAY    4 OAT  HAY HAYA HAYB
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT      H24    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      H30    1 CAW
CONECT     HOAX    1 OAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
END   
HET    FJA             59
HETSYN     FJA (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-d
HETSYN   2 FJA imethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydr
HETSYN   3 FJA odicyclop enta[a,d][8]annulene-1,4,5-triol
HETNAM     FJA Fusicoccin J aglycone
FORMUL      FJA    C21 H34 O4

RESIDUE   FJB     43
CONECT      N      3 CA   CAM  H
CONECT      CA     4 N    C    CAJ  HA
CONECT      C      3 CA   O    NAD
CONECT      O      1 C
CONECT      CAA    3 CAS  CAT  HAA
CONECT      CAJ    3 CA   NAH  NAI
CONECT      CAM    3 N    CAO  OAN
CONECT      CAO    4 CAM  CAP  HAO  HAP
CONECT      CAP    4 CAO  CAQ  HAQ  HAR
CONECT      CAQ    4 CAP  CAR  HAS  HAT
CONECT      CAR    4 CAQ  CAS  HAU  HAV
CONECT      CAS    3 CAA  CAR  CAW
CONECT      CAT    3 CAA  CAU  HAW
CONECT      CAU    3 CAT  CAV  HAX
CONECT      CAV    3 CAU  CAW  HAY
CONECT      CAW    3 CAS  CAV  HAZ
CONECT      NAD    3 C    NAE  HAD
CONECT      NAE    4 NAD  HAE  HA0  HA1
CONECT      NAF    2 NAG  NAH
CONECT      NAG    3 NAF  NAI  HAG
CONECT      NAH    2 CAJ  NAF
CONECT      NAI    2 CAJ  NAG
CONECT      OAN    1 CAM
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAO
CONECT      HAQ    1 CAP
CONECT      HAR    1 CAP
CONECT      HAS    1 CAQ
CONECT      HAT    1 CAQ
CONECT      HAU    1 CAR
CONECT      HAV    1 CAR
CONECT      HAW    1 CAT
CONECT      HAX    1 CAU
CONECT      HAY    1 CAV
CONECT      HAZ    1 CAW
CONECT      HAD    1 NAD
CONECT      HAE    1 NAE
CONECT      HA0    1 NAE
CONECT      HAG    1 NAG
CONECT      HA1    1 NAE
END   
HET    FJB             43
HETNAM     FJB [[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-t
HETNAM   2 FJB etrazol-5-yl)ethanoyl]amino]azanium
FORMUL      FJB    C14 H20 N7 O2 1+

RESIDUE   FJC     59
CONECT      C02    3 C03  O01  N12
CONECT      C07    3 C08  C06  H12
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C08  C10  H14
CONECT      C10    3 C09  C05  N11
CONECT      C05    3 C10  C06  C04
CONECT      C06    3 C07  C05  H11
CONECT      C04    3 C05  C03  H10
CONECT      C03    3 C02  C04  N11
CONECT      N11    3 C10  C03  H25
CONECT      O01    1 C02
CONECT      N12    3 C02  C13  H1
CONECT      C13    4 N12  C22  C14  H2
CONECT      C22    3 C13  O34  N23
CONECT      O34    1 C22
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 C14  C21  C16
CONECT      C21    3 C15  C19  H4
CONECT      C16    3 C15  C17  H17
CONECT      C19    3 C21  C18  F20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H3
CONECT      F20    1 C19
CONECT      O31    1 C30
CONECT      C30    3 O31  N29  C26
CONECT      N29    3 C30  C28  H27
CONECT      C28    4 N29  C27  H7   H8
CONECT      C27    4 C28  C26  H21  H22
CONECT      C26    4 C30  C27  C25  H6
CONECT      C25    4 C26  C24  H19  H20
CONECT      C24    4 C25  N23  C32  H5
CONECT      N23    3 C22  C24  H26
CONECT      C32    3 C24  O33  H24
CONECT      O33    1 C32
CONECT      H12    1 C07
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H11    1 C06
CONECT      H10    1 C04
CONECT      H25    1 N11
CONECT      H1     1 N12
CONECT      H2     1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H4     1 C21
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H3     1 C17
CONECT      H27    1 N29
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H6     1 C26
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H5     1 C24
CONECT      H26    1 N23
CONECT      H24    1 C32
END   
HET    FJC             59
HETNAM     FJC ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2
HETNAM   2 FJC ~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrroli
HETNAM   3 FJC din-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-
HETNAM   4 FJC carboxamide
FORMUL      FJC    C25 H25 F1 N4 O4

RESIDUE   FJD     59
CONECT      CL1    1 C25
CONECT      C25    3 CL1  C24  S1
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  C20  H22
CONECT      S1     2 C25  C20
CONECT      C20    3 C22  S1   C17
CONECT      C17    3 C20  O16  C10
CONECT      O16    2 C17  C4
CONECT      C10    3 C17  N9   H10
CONECT      N9     2 C10  C4
CONECT      C4     3 O16  N9   C1
CONECT      C1     4 C4   N3   C2   H1
CONECT      N3     3 C1   C7   C8
CONECT      C7     4 N3   C14  C5   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 N3   C15  H82  H81
CONECT      C5     4 C7   C2   C11  H5
CONECT      C2     4 C1   C5   C6   H2
CONECT      C6     3 C2   O13  N12
CONECT      O13    1 C6
CONECT      C11    3 C5   O18  N12
CONECT      O18    1 C11
CONECT      N12    3 C6   C11  C19
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C32  C31  C30
CONECT      C32    4 N29 H321 H322 H323
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    FJD             59
HETNAM     FJD 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3
HETNAM   2 FJD -OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR
HETNAM   3 FJD ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
FORMUL      FJD    C22 H28 Cl1 N4 O3 S1 1+

RESIDUE   FJE     29
CONECT      C8     3 C7   F    C3
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   F1   C7
CONECT      N1     3 C12  C11  H2
CONECT      N2     2 C13  C12
CONECT      C4     3 C5   C3   H3
CONECT      F1     1 C6
CONECT      C7     3 C8   C6   C9
CONECT      C9     3 C7   C10  O2
CONECT      C10    3 C9   C16  C11
CONECT      C16    3 C10  C15  C12
CONECT      C15    3 C16  C14  H4
CONECT      C14    3 C15  CL   C13
CONECT      CL     1 C14
CONECT      C13    3 N2   C14  H5
CONECT      C12    3 N1   N2   C16
CONECT      C11    3 N1   C10  H6
CONECT      O2     1 C9
CONECT      F      1 C8
CONECT      C3     3 C8   C4   N
CONECT      N      3 C3   H7   H8
CONECT      H1     1 C5
CONECT      H2     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C15
CONECT      H5     1 C13
CONECT      H6     1 C11
CONECT      H7     1 N
CONECT      H8     1 N
END   
HET    FJE             29
HETNAM     FJE [3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{H}-
HETNAM   2 FJE pyrrolo[2,3-b]pyridin-3-yl)methanone
FORMUL      FJE    C14 H8 Cl1 F2 N3 O1

RESIDUE   FJF     29
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N08
CONECT      N03    3 C02  C04  H13
CONECT      C04    3 N03  C05  H1
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C02  C06  H3
CONECT      C09    4 C05  O10  C16  H4
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  C14  H5
CONECT      C12    4 C11  O13  H6   H7
CONECT      O13    2 C12  H8
CONECT      C14    4 C11  O15  C16  H9
CONECT      O15    2 C14  H10
CONECT      C16    4 C09  C14  O17  H11
CONECT      O17    2 C16  H12
CONECT      H1     1 C04
CONECT      H3     1 N08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 O13
CONECT      H9     1 C14
CONECT      H10    1 O15
CONECT      H11    1 C16
CONECT      H12    1 O17
CONECT      H13    1 N03
END   
HET    FJF             29
HETNAM     FJF 5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(
HETNAM   2 FJF oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione
FORMUL      FJF    C9 H12 N2 O6

RESIDUE   FJG     77
CONECT      C10    3 C09  C11  C12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C12  C14 H151 H152
CONECT      C20    3 C21  C16  N19
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23  C27 H221
CONECT      C24    4 C23  C25 H242 H241
CONECT      C26    4 C25  C27 H262 H261
CONECT      C28    3 C18  O29  N30
CONECT      C01    4 C02 H011 H013 H012
CONECT      C02    4 C01  N03  C38 H021
CONECT      N03    3 C02  C04 H031
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09  C16
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C06 H111
CONECT      C12    4 C10  C13  C15  C14
CONECT      C14    4 C15  C12 H142 H141
CONECT      C16    3 C20  C08  S17
CONECT      S17    2 C16  C18
CONECT      C18    3 C28  S17  N19
CONECT      N19    2 C20  C18
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 C24  C26 H251 H252
CONECT      C27    4 C22  C26 H272 H271
CONECT      O29    1 C28
CONECT      N30    3 C28  C31 H301
CONECT      C31    4 N30  C32  C34 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34  C35 H331
CONECT      C34    4 C31  C33 H342 H341
CONECT      C35    3 C33  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H1
CONECT      C38    4 C02  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H031    1 N03
CONECT     H071    1 C07
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H301    1 N30
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT      H1     1 O37
END   
HET    FJG             77
HETNAM     FJG trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropy
HETNAM   2 FJG l)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl
HETNAM   3 FJG ]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxyli
HETNAM   4 FJG c acid
FORMUL      FJG    C30 H36 F3 N3 O4 S1

RESIDUE   FJH     57
CONECT      C1     3 N2   C2   C
CONECT      N2     2 C1   C26
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   C26
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C24  C7
CONECT      C8     3 C9   C22  N
CONECT      C9     3 C8   C10  H3
CONECT      C11    3 C12  O1   N1
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C18  O2
CONECT      C16    4 C17  O2   H6   H7
CONECT      C17    4 C16  O3   H8   H9
CONECT      C19    3 C12  C18  H10
CONECT      C10    3 C9   C20  N1
CONECT      C18    3 C15  C19  O3
CONECT      C20    3 C10  C21  H11
CONECT      C22    3 C8   C23  C21
CONECT      C23    4 C22  H12  H13  H14
CONECT      C24    3 C6   C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 N2   C4   C25
CONECT      O1     1 C11
CONECT      O3     2 C17  C18
CONECT      O2     2 C15  C16
CONECT      N1     3 C11  C10  H17
CONECT      C21    3 C20  C22  H18
CONECT      N      3 C8   C7   H19
CONECT      C7     3 C6   N    O
CONECT      O      1 C7
CONECT      C2     3 C1   C3   H20
CONECT      C      4 C1   H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 N1
CONECT      H18    1 C21
CONECT      H19    1 N
CONECT      H20    1 C2
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      H23    1 C
END   
HET    FJH             57
HETNAM     FJH ~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)
HETNAM   2 FJH -2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide
FORMUL      FJH    C27 H23 N3 O4

RESIDUE   FJI     75
CONECT      CAH    4 CBA  NAC  H1   H2
CONECT      CBA    4 CAH  OBN  H3   H4
CONECT      OBN    2 CBA  CBI
CONECT      CBI    4 OBN  CBB  H5   H6
CONECT      CBB    4 CBI  NAC  H7   H8
CONECT      NAC    3 CAH  CBB  CBG
CONECT      CBG    4 NAC  CBH  H10  H11
CONECT      CBH    4 CBG  NAA  H12  H13
CONECT      NAA    3 CBH  CAX  H14
CONECT      CAX    3 NAA  OBP  CBE
CONECT      OBP    1 CAX
CONECT      CBE    3 CAX  CAE  CAG
CONECT      CAE    3 CBE  CBC  H15
CONECT      CBC    3 CAE  CAP  CAO
CONECT      CAP    3 CBC  OBQ  CAK
CONECT      OBQ    1 CAP
CONECT      CAG    3 CBE  CAW  H16
CONECT      CAW    3 CAG  CAO  H17
CONECT      CAO    3 CBC  CAW  CBD
CONECT      CBD    4 CAO  OBO  H18  H19
CONECT      OBO    2 CBD  CAF
CONECT      CAF    3 OBO  CAL  CAK
CONECT      CAL    3 CAF  CAV  H20
CONECT      CAK    3 CAP  CAF  CAJ
CONECT      CAJ    3 CAK  CAQ  H21
CONECT      CAQ    3 CAJ  CAV  H22
CONECT      CAV    3 CAL  CAQ  NAB
CONECT      NAB    3 CAV  CAN  H23
CONECT      CAN    3 NAB  CBF  CAS
CONECT      CBF    3 CAN  CAI  H24
CONECT      CAS    3 CAN  CAU  H25
CONECT      CAU    3 CAS  CBL  H26
CONECT      CBL    3 CAU  FBR  CAI
CONECT      FBR    1 CBL
CONECT      CAI    3 CBF  CBL  NAD
CONECT      NAD    3 CAI  CAM  H27
CONECT      CAM    3 NAD  OBM  CBK
CONECT      OBM    1 CAM
CONECT      CBK    3 CAM  CAR  CBJ
CONECT      CAR    3 CBK  CAY  H28
CONECT      CAY    3 CAR  CAZ  H29
CONECT      CAZ    3 CAY  CAT  H30
CONECT      CAT    3 CAZ  CBJ  H31
CONECT      CBJ    3 CBK  CAT  H32
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 CBI
CONECT      H6     1 CBI
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H10    1 CBG
CONECT      H11    1 CBG
CONECT      H12    1 CBH
CONECT      H13    1 CBH
CONECT      H14    1 NAA
CONECT      H15    1 CAE
CONECT      H16    1 CAG
CONECT      H17    1 CAW
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 CAL
CONECT      H21    1 CAJ
CONECT      H22    1 CAQ
CONECT      H23    1 NAB
CONECT      H24    1 CBF
CONECT      H25    1 CAS
CONECT      H26    1 CAU
CONECT      H27    1 NAD
CONECT      H28    1 CAR
CONECT      H29    1 CAY
CONECT      H30    1 CAZ
CONECT      H31    1 CAT
CONECT      H32    1 CBJ
END   
HET    FJI             75
HETNAM     FJI 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morph
HETNAM   2 FJI olin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzo
HETNAM   3 FJI xepine-9-carboxamide
FORMUL      FJI    C34 H31 F1 N4 O5

RESIDUE   FJJ     96
CONECT      C1     4 C2   N    C    H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O32  H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C11    3 C10  C12  H10
CONECT      C25    4 C24  H11  H12  H13
CONECT      C24    4 C25  C23  H14  H15
CONECT      C23    4 C24  C22  H16  H17
CONECT      C22    4 C23  C21  H18  H19
CONECT      C21    4 C22  C20  H20  H21
CONECT      C20    4 C21  C19  H22  H23
CONECT      C19    4 C20  C18  H24  H25
CONECT      C18    3 C19  O2   N
CONECT      O2     1 C18
CONECT      N      3 C1   C18  H26
CONECT      C      4 C1   OC1  H27  H28
CONECT      OC1    2 C    CG1
CONECT      CG1    4 OC1  OG   CG2  H29
CONECT      OG     2 CG1  CG
CONECT      CG     4 OG   CG5  CG4  H30
CONECT      CG5    4 CG   OG6  H31  H32
CONECT      OG6    2 CG5  H33
CONECT      CG4    4 CG   OG5  CG3  H34
CONECT      OG5    2 CG4  H35
CONECT      CG3    4 CG4  OG4  CG2  H36
CONECT      OG4    2 CG3  H37
CONECT      CG2    4 CG1  CG3  OG3  H38
CONECT      OG3    2 CG2  H39
CONECT      O1     2 C2   H40
CONECT      O32    2 C3   H41
CONECT      C7     3 C6   O    N1
CONECT      O      1 C7
CONECT      N1     2 C7   C17
CONECT      C17    3 N1   C16  H42
CONECT      C16    4 C17  C15  H43  H44
CONECT      C15    4 C16  C14  H45  H46
CONECT      C14    4 C15  C13  H47  H48
CONECT      C13    3 C14  C8   C12
CONECT      C8     3 C13  C9   H49
CONECT      C9     3 C8   C10  H50
CONECT      C10    3 C11  C9   H51
CONECT      C12    3 C11  C13  H52
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C11
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 N
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 CG1
CONECT      H30    1 CG
CONECT      H31    1 CG5
CONECT      H32    1 CG5
CONECT      H33    1 OG6
CONECT      H34    1 CG4
CONECT      H35    1 OG5
CONECT      H36    1 CG3
CONECT      H37    1 OG4
CONECT      H38    1 CG2
CONECT      H39    1 OG3
CONECT      H40    1 O1
CONECT      H41    1 O32
CONECT      H42    1 C17
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C15
CONECT      H46    1 C15
CONECT      H47    1 C14
CONECT      H48    1 C14
CONECT      H49    1 C8
CONECT      H50    1 C9
CONECT      H51    1 C10
CONECT      H52    1 C12
END   
HET    FJJ             96
HETNAM     FJJ (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-[(1E)-4-ph
HETNAM   2 FJJ enylbutylidene]-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6
HETNAM   3 FJJ -(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide
HETNAM   4 FJJ  (non-preferred name)
FORMUL      FJJ    C32 H52 N2 O10

RESIDUE   FJK     90
CONECT      CAC    3 CAE  CAL  H1
CONECT      CAD    4 CAF  CAM  H2   H3
CONECT      CAE    3 CAC  CAN  H4
CONECT      CAF    4 CAD  CAO  H5   H6
CONECT      CAG    3 CAI  CAJ  H7
CONECT      CAH    3 CAK  NAZ  H8
CONECT      CAI    3 CAG  CBM  H9
CONECT      CAJ    3 CAG  CBN  H10
CONECT      CAK    3 CAH  CBJ  H11
CONECT      CAL    3 CAC  CBQ  H12
CONECT      CAM    4 CAD  CBR  H13  H14
CONECT      CAN    3 CAE  CBS  H15
CONECT      CAO    4 CAF  CBT  H16  H17
CONECT      CAP    3 CBJ  CBL  H18
CONECT      CAQ    3 CBK  NBW  H19
CONECT      CAR    4 CAS  CAU  H20  H21
CONECT      CAS    4 CAR  CAV  H22  H23
CONECT      CAT    4 CAW  NBD  H24  H25
CONECT      CAU    4 CAR  CBU  H26  H27
CONECT      CAV    4 CAS  NBV  H28  H29
CONECT      CAW    4 CAT  NBW  H30  H31
CONECT      CAX    4 CBJ  OBG  H32  H33
CONECT      CAY    4 CBK  OBG  H34  H35
CONECT      CBH    3 NBE  NBF  OAA
CONECT      CBI    3 CBN  NBV  OAB
CONECT      CBJ    3 CAK  CAP  CAX
CONECT      CBK    3 CAQ  CAY  NBA
CONECT      CBL    3 CAP  NAZ  NBE
CONECT      CBM    3 CAI  CBP  NBF
CONECT      CBN    3 CAJ  CBI  CBP
CONECT      CBO    3 CBS  CBT  NBD
CONECT      CBP    3 CBM  CBN  CBU
CONECT      CBQ    3 CAL  CBS  NBC
CONECT      CBR    4 CAM  CBT  NBC  H40
CONECT      CBS    3 CAN  CBO  CBQ
CONECT      CBT    4 CAO  CBO  CBR  H41
CONECT      CBU    4 CAU  CBP  NBV  H36
CONECT      NAZ    2 CAH  CBL
CONECT      NBA    2 CBK  NBB
CONECT      NBB    2 NBA  NBW
CONECT      NBC    2 CBQ  CBR
CONECT      NBD    3 CAT  CBO  H37
CONECT      NBE    3 CBH  CBL  H38
CONECT      NBF    3 CBH  CBM  H39
CONECT      NBV    3 CAV  CBI  CBU
CONECT      NBW    3 CAQ  CAW  NBB
CONECT      OAA    1 CBH
CONECT      OAB    1 CBI
CONECT      OBG    2 CAX  CAY
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAP
CONECT      H19    1 CAQ
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAS
CONECT      H23    1 CAS
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAU
CONECT      H27    1 CAU
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAW
CONECT      H31    1 CAW
CONECT      H32    1 CAX
CONECT      H33    1 CAX
CONECT      H34    1 CAY
CONECT      H35    1 CAY
CONECT      H36    1 CBU
CONECT      H37    1 NBD
CONECT      H38    1 NBE
CONECT      H39    1 NBF
CONECT      H40    1 CBR
CONECT      H41    1 CBT
END   
HET    FJK             90
HETNAM     FJK 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-yla
HETNAM   2 FJK mino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-
HETNAM   3 FJK yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrah
HETNAM   4 FJK ydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea
FORMUL      FJK    C37 H41 N9 O3

RESIDUE   FJL    100
CONECT      C11    4 C13  C14  C16  C27
CONECT      C12    4 C13  C15  C23  C29
CONECT      C13    4 C11  C12  C26  H1
CONECT      C14    4 C11  C19  C22  C30
CONECT      C15    4 C12  C17  C18  H2
CONECT      C16    4 C11  C18  H3   H4
CONECT      C17    4 C15  C25  C35  C36
CONECT      C18    4 C15  C16  H5   H6
CONECT      C19    3 C14  C20  C31
CONECT      C20    4 C19  C21  C32  H7
CONECT      C21    4 C20  C24  C33  C38
CONECT      C22    4 C14  C24  H8   H9
CONECT      C23    4 C12  C28  H10  H11
CONECT      C24    4 C21  C22  H12  H13
CONECT      C25    4 C17  C28  O01  H14
CONECT      C26    3 C13  C31  O02
CONECT      C27    4 C11  H15  H16  H17
CONECT      C28    4 C23  C25  H18  H19
CONECT      C29    4 C12  H20  H21  H22
CONECT      C30    4 C14  H23  H24  H25
CONECT      C31    3 C19  C26  H26
CONECT      C32    4 C20  C34  H27  H28
CONECT      C33    4 C21  C37  H29  H30
CONECT      C34    4 C32  C37  C39  C40
CONECT      C35    4 C17  H31  H32  H33
CONECT      C36    4 C17  H34  H35  H36
CONECT      C37    4 C33  C34  H37  H38
CONECT      C38    4 C21  H39  H40  H41
CONECT      C39    4 C34  H42  H43  H44
CONECT      C40    3 C34  O03  O05
CONECT      C41    4 C42  O01  O04  H45
CONECT      C42    4 C41  C43  O06  H46
CONECT      C43    4 C42  C45  O07  H47
CONECT      C44    4 C45  C46  O04  H48
CONECT      C45    4 C43  C44  O08  H49
CONECT      C46    3 C44  O09  O10
CONECT      O01    2 C25  C41
CONECT      O02    1 C26
CONECT      O03    2 C40  H50
CONECT      O04    2 C41  C44
CONECT      O05    1 C40
CONECT      O06    2 C42  H51
CONECT      O07    2 C43  H52
CONECT      O08    2 C45  H53
CONECT      O09    2 C46  H54
CONECT      O10    1 C46
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C36
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C37
CONECT      H39    1 C38
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 C41
CONECT      H46    1 C42
CONECT      H47    1 C43
CONECT      H48    1 C44
CONECT      H49    1 C45
CONECT      H50    1 O03
CONECT      H51    1 O06
CONECT      H52    1 O07
CONECT      H53    1 O08
CONECT      H54    1 O09
END   
HET    FJL            100
HETNAM     FJL (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~
HETNAM   2 FJL {a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R
HETNAM   3 FJL },14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b
HETNAM   4 FJL }-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,1
HETNAM   5 FJL 2,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5
HETNAM   6 FJL -tris(oxidanyl)oxane-2-carboxylic acid
FORMUL      FJL    C36 H54 O10

RESIDUE   FJM    110
CONECT      C1     4 C2   C5   O2   H1
CONECT      C2     4 C1   C3   O3   H2
CONECT      C3     4 C2   C4   O4   H3
CONECT      C4     4 C3   O5   O    H4
CONECT      C5     4 C1   C6   O    H5
CONECT      C10    4 C11  C9   O7   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C15    3 N1   C36  O9
CONECT      C16    4 C17  N2   H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C18  C20  H15  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C23    4 C24  C22  H19  H20
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      O1     2 C6   H23
CONECT      O2     2 C1   H24
CONECT      C6     4 C5   O1   H25  H26
CONECT      C7     4 C8   O5   H27  H28
CONECT      C8     4 C7   C9   N1   H29
CONECT      C9     4 C10  C8   O6   H30
CONECT      C13    4 C14  C12  H31  H32
CONECT      C14    3 C13  O8   N2
CONECT      C21    4 C20  C22  H33  H34
CONECT      C22    4 C23  C21  H35  H36
CONECT      C12    4 C11  C13  H37  H38
CONECT      N1     3 C15  C8   H39
CONECT      O3     2 C2   H40
CONECT      C30    4 C31  H41  H42  H43
CONECT      C31    4 C30  C32  H44  H45
CONECT      C32    4 C31  C33  H46  H47
CONECT      C33    4 C32  C34  H48  H49
CONECT      C34    4 C33  C35  H50  H51
CONECT      C35    4 C34  C36  H52  H53
CONECT      C36    4 C15  C35  H54  H55
CONECT      O9     1 C15
CONECT      O5     2 C4   C7
CONECT      O      2 C4   C5
CONECT      O4     2 C3   H56
CONECT      O6     2 C9   H57
CONECT      O7     2 C10  H58
CONECT      O8     1 C14
CONECT      N2     3 C16  C14  H59
CONECT      C27    3 C26  C28  H60
CONECT      C28    3 C27  C29  H61
CONECT      C29    3 C24  C28  H62
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 O1
CONECT      H24    1 O2
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C12
CONECT      H38    1 C12
CONECT      H39    1 N1
CONECT      H40    1 O3
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 C32
CONECT      H47    1 C32
CONECT      H48    1 C33
CONECT      H49    1 C33
CONECT      H50    1 C34
CONECT      H51    1 C34
CONECT      H52    1 C35
CONECT      H53    1 C35
CONECT      H54    1 C36
CONECT      H55    1 C36
CONECT      H56    1 O4
CONECT      H57    1 O6
CONECT      H58    1 O7
CONECT      H59    1 N2
CONECT      H60    1 C27
CONECT      H61    1 C28
CONECT      H62    1 C29
END   
HET    FJM            110
HETNAM     FJM (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenylo
HETNAM   2 FJM ctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxym
HETNAM   3 FJM ethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-pref
HETNAM   4 FJM erred name)
FORMUL      FJM    C36 H62 N2 O10

RESIDUE   FJN     95
CONECT      CAA    4 CAB  CAF  H1   H2
CONECT      CAB    4 CAA  CAC  H3   H4
CONECT      CAC    4 CAB  CAD  H5   H6
CONECT      CAD    4 CAC  CAE  H7   H8
CONECT      CAE    4 CAD  CAF  NAN  H44
CONECT      CAF    4 CAA  CAE  CAG  H45
CONECT      CAG    3 CAF  CAH  NAP
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  NAN
CONECT      CAJ    3 CAI  CAK  H9
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAH  CAL  H12
CONECT      CAO    4 CAQ  NAP  H13  H14
CONECT      CAQ    4 CAO  NAT  H15  H16
CONECT      CAR    3 CAS  CAW  NAV
CONECT      CAS    3 CAR  NAT  H17
CONECT      CAW    4 CAR  NBW  H18  H19
CONECT      CAX    4 CAY  NBW  H20  H21
CONECT      CAY    3 CAX  CAZ  CBC
CONECT      CAZ    3 CAY  CBA  H22
CONECT      CBA    3 CAZ  NBD  H23
CONECT      CBB    3 CBC  NBD  NBF
CONECT      CBC    3 CAY  CBB  H24
CONECT      CBE    3 NBF  NBH  OBG
CONECT      CBI    3 CBJ  CBN  NBH
CONECT      CBJ    3 CBI  CBK  CBP
CONECT      CBK    3 CBJ  CBL  CBO
CONECT      CBL    3 CBK  CBM  H25
CONECT      CBM    3 CBL  CBN  H26
CONECT      CBN    3 CBI  CBM  H27
CONECT      CBO    3 CBK  NBV  OBU
CONECT      CBP    4 CBJ  CBQ  NBV  H28
CONECT      CBQ    4 CBP  CBR  H29  H30
CONECT      CBR    4 CBQ  CBS  H31  H32
CONECT      CBS    4 CBR  CBT  H33  H34
CONECT      CBT    4 CBS  NBV  H35  H36
CONECT      CBX    4 NBW  H37  H38  H39
CONECT      NAN    2 CAE  CAI
CONECT      NAP    3 CAG  CAO  H40
CONECT      NAT    3 CAQ  CAS  NAU
CONECT      NAU    2 NAT  NAV
CONECT      NAV    2 CAR  NAU
CONECT      NBD    2 CBA  CBB
CONECT      NBF    3 CBB  CBE  H41
CONECT      NBH    3 CBE  CBI  H42
CONECT      NBV    3 CBO  CBP  CBT
CONECT      NBW    4 CAW  CAX  CBX  H43
CONECT      OBG    1 CBE
CONECT      OBU    1 CBO
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAS
CONECT      H18    1 CAW
CONECT      H19    1 CAW
CONECT      H20    1 CAX
CONECT      H21    1 CAX
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 CBC
CONECT      H25    1 CBL
CONECT      H26    1 CBM
CONECT      H27    1 CBN
CONECT      H28    1 CBP
CONECT      H29    1 CBQ
CONECT      H30    1 CBQ
CONECT      H31    1 CBR
CONECT      H32    1 CBR
CONECT      H33    1 CBS
CONECT      H34    1 CBS
CONECT      H35    1 CBT
CONECT      H36    1 CBT
CONECT      H37    1 CBX
CONECT      H38    1 CBX
CONECT      H39    1 CBX
CONECT      H40    1 NAP
CONECT      H41    1 NBF
CONECT      H42    1 NBH
CONECT      H43    1 NBW
CONECT      H44    1 CAE
CONECT      H45    1 CAF
END   
HET    FJN             95
HETNAM     FJN [1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)e
HETNAM   2 FJN thyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-ox
HETNAM   3 FJN idanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]
HETNAM   4 FJN isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-meth
HETNAM   5 FJN yl-azanium
FORMUL      FJN    C38 H45 N10 O2 1+

RESIDUE   FJO     15
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   O3   H3   H4
CONECT      O3     2 C2   H5
CONECT      C      4 C1   O2   O1   O
CONECT      O2     2 C    H6
CONECT      O1     2 C    H7
CONECT      O      2 C    H8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O3
CONECT      H6     1 O2
CONECT      H7     1 O1
CONECT      H8     1 O
END   
HET    FJO             15
HETNAM     FJO propane-1,1,1,3-tetrol
FORMUL      FJO    C3 H8 O4

RESIDUE   FJP     47
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      CAC    4 CAR  HAC HACA HACB
CONECT      CAD    4 CAS  HAD HADA HADB
CONECT      OAE    1 PAT
CONECT      OAF    2 PAT HOAF
CONECT      OAG    2 PAT HOAG
CONECT      CAH    3 CAK  CAQ  HAH
CONECT      CAI    3 CAL  CAR  HAI
CONECT      CAJ    3 CAM  CAS  HAJ
CONECT      CAK    4 CAH  CAN  HAK HAKA
CONECT      CAL    4 CAI  CAO  HAL HALA
CONECT      CAM    4 CAJ  OAP  HAM HAMA
CONECT      CAN    4 CAK  CAR  HAN HANA
CONECT      CAO    4 CAL  CAS  HAO HAOA
CONECT      OAP    2 CAM  PAT
CONECT      CAQ    3 CAA  CAB  CAH
CONECT      CAR    3 CAC  CAI  CAN
CONECT      CAS    3 CAD  CAJ  CAO
CONECT      PAT    4 OAE  OAF  OAG  OAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    FJP             47
HETNAM     FJP (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr
HETNAM   2 FJP ogen phosphate
FORMUL      FJP    C15 H27 O4 P1

RESIDUE   FJQ     36
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  CL8
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  CL7
CONECT      C09    4 C03  C10  O16  H4
CONECT      C10    4 C09  N11  H5   H6
CONECT      C12    3 C13  N11  H7
CONECT      C13    3 C12  N14  H8
CONECT      C15    3 N11  N14  H9
CONECT      C17    4 C18  O16  H10  H11
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  S20  CL2
CONECT      C21    3 C22  S20  H12
CONECT      C22    3 C18  C21  H13
CONECT      N11    3 C10  C12  C15
CONECT      N14    2 C13  C15
CONECT      O16    2 C09  C17
CONECT      S20    2 C19  C21
CONECT      CL7    1 C06
CONECT      CL8    1 C04
CONECT      CL2    1 C19
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C21
CONECT      H13    1 C22
END   
HET    FJQ             36
HETNAM     FJQ Tioconazole
FORMUL      FJQ    C16 H13 Cl3 N2 O1 S1

RESIDUE   FJR     36
CONECT      C00    3 C01  C16  H1
CONECT      C01    3 C00  C02  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C17  O02
CONECT      C04    3 C05  C08  H4
CONECT      C05    3 C04  C06  C20
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  C09  H6
CONECT      C08    3 C04  C09  H7
CONECT      C09    3 C07  C08  N01
CONECT      C13    3 C14  N01  O04
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C00  C15  C17
CONECT      C17    3 C03  C16  O01
CONECT      C19    3 C14  N02  O01
CONECT      C20    4 C05  H9   H10  H11
CONECT      N01    3 C09  C13  H12
CONECT      N02    2 C19  H13
CONECT      O01    2 C17  C19
CONECT      O02    2 C03  H15
CONECT      O04    1 C13
CONECT      H1     1 C00
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 N01
CONECT      H13    1 N02
CONECT      H15    1 O02
END   
HET    FJR             36
HETSYN     FJR 8-hydroxy-2-imino-N-(p-tolyl)-2H-chromene-3-carboxamide
HETNAM     FJR 2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-
HETNAM   2 FJR carboxamide
FORMUL      FJR    C17 H14 N2 O3

RESIDUE   FJS     60
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C07  C12  H2
CONECT      C15    3 C21  C14  C16
CONECT      C17    3 C16  C18  H3
CONECT      C21    3 C15  C31  C33
CONECT      C24    3 N08  C25  O26
CONECT      C28    4 C25  C27  H4   H5
CONECT      N01    2 O02  C05
CONECT      O02    2 N01  C03
CONECT      C03    3 O02  C04  N08
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 N01  C04  C06
CONECT      C06    3 C05  C14  C18
CONECT      C07    3 C13  C04  C09
CONECT      N08    3 C24  C03  H6
CONECT      C09    3 C10  C07  H7
CONECT      C11    3 C10  C12  O22
CONECT      C12    3 C13  C11  H8
CONECT      C14    3 C15  C06  H9
CONECT      C16    3 C15  C17  O20
CONECT      C18    3 C17  C06  O19
CONECT      O19    2 C18  H10
CONECT      O20    2 C16  H11
CONECT      O22    2 C11  C23
CONECT      C23    4 O22  H12  H13  H14
CONECT      C25    4 C24  C28  C27  H15
CONECT      O26    1 C24
CONECT      C27    4 C28  C25  H16  H17
CONECT      C29    3 N30  C32  H18
CONECT      N30    2 C29  C31
CONECT      C31    3 C21  N30  H19
CONECT      C32    3 C29  C33  C37
CONECT      C33    3 C21  C32  C34
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 C34  C36  H21
CONECT      C36    3 C35  C37  H22
CONECT      C37    3 C32  C36  H23
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 N08
CONECT      H7     1 C09
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 O19
CONECT      H11    1 O20
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C31
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C37
END   
HET    FJS             60
HETNAM     FJS N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-me
HETNAM   2 FJS thoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
FORMUL      FJS    C29 H23 N3 O5

RESIDUE   FJT     40
CONECT      C01    3 C02  C06  O27
CONECT      C02    3 C01  C03  O25
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H3
CONECT      C07    4 C05  N08  H4   H5
CONECT      C09    3 C10  N08  O24
CONECT      C10    3 C09  N11  O14
CONECT      C13    3 C15  N12  O14
CONECT      C15    4 C13  C16  H6   H7
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  CL1
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  F22
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  H10
CONECT      C26    4 O25  O27  H11  H12
CONECT      F22    1 C19
CONECT      N08    3 C07  C09  H13
CONECT      N11    2 C10  N12
CONECT      N12    2 C13  N11
CONECT      O14    2 C10  C13
CONECT      O24    1 C09
CONECT      O25    2 C02  C26
CONECT      O27    2 C01  C26
CONECT      CL1    1 C17
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 N08
END   
HET    FJT             40
HETNAM     FJT ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-flu
HETNAM   2 FJT oranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
FORMUL      FJT    C18 H13 Cl1 F1 N3 O4

RESIDUE   FJU     39
CONECT      C00    3 C01  C16  H1
CONECT      C01    3 C00  C02  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C17  O02
CONECT      C04    3 C05  C08  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C05  C07  C20
CONECT      C07    3 C06  C09  H6
CONECT      C08    3 C04  C09  H7
CONECT      C09    3 C07  C08  N01
CONECT      C13    3 C14  N01  O04
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C00  C15  C17
CONECT      C17    3 C03  C16  O01
CONECT      C19    3 C14  N02  O01
CONECT      C20    4 C06  C21  H9   H10
CONECT      C21    4 C20  H11  H12  H13
CONECT      N01    3 C09  C13  H14
CONECT      N02    2 C19  H15
CONECT      O01    2 C17  C19
CONECT      O02    2 C03  H17
CONECT      O04    1 C13
CONECT      H1     1 C00
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N01
CONECT      H15    1 N02
CONECT      H17    1 O02
END   
HET    FJU             39
HETSYN     FJU N-(3-ethylphenyl)-8-hydroxy-2-imino-2H-chromene-3-carbo
HETSYN   2 FJU xamide
HETNAM     FJU 2-azanylidene-N-(3-ethylphenyl)-8-oxidanyl-chromene-3-c
HETNAM   2 FJU arboxamide
FORMUL      FJU    C18 H16 N2 O3

RESIDUE   FJV     54
CONECT      CAK    4 CAE  NBB  H1   H2
CONECT      CAE    4 CAK  OAR  H3   H4
CONECT      OAR    2 CAE  CAF
CONECT      CAF    4 OAR  CAL  H5   H6
CONECT      CAL    4 CAF  NBB  H7   H8
CONECT      NBB    3 CAK  CAL  CAV
CONECT      CAV    3 NBB  NAP  CAT
CONECT      NAP    2 CAV  CAX
CONECT      CAT    3 CAV  CAG  CAU
CONECT      CAG    4 CAT  CAA  H9   H10
CONECT      CAA    4 CAG  CAB  H11  H12
CONECT      CAB    4 CAA  CAH  H13  H14
CONECT      CAH    4 CAB  CAU  H15  H16
CONECT      CAU    3 CAT  CAH  CBA
CONECT      CBA    3 CAU  CAX  CAY
CONECT      CAX    3 NAP  CBA  SAS
CONECT      SAS    2 CAX  CAZ
CONECT      CAZ    3 SAS  CAY  CAW
CONECT      CAY    3 CBA  CAZ  NAO
CONECT      NAO    2 CAY  NAM
CONECT      NAM    2 NAO  NAN
CONECT      NAN    2 NAM  CAW
CONECT      CAW    3 CAZ  NAN  NBC
CONECT      NBC    3 CAW  CAI  CAJ
CONECT      CAI    4 NBC  CAC  H17  H18
CONECT      CAC    4 CAI  NAQ  H19  H20
CONECT      NAQ    3 CAC  CAD  H21
CONECT      CAD    4 NAQ  CAJ  H23  H24
CONECT      CAJ    4 NBC  CAD  H25  H26
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAH
CONECT      H16    1 CAH
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 NAQ
CONECT      H23    1 CAD
CONECT      H24    1 CAD
CONECT      H25    1 CAJ
CONECT      H26    1 CAJ
END   
HET    FJV             54
HETSYN     FJV 5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydr
HETSYN   2 FJV o[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
HETNAM     FJV 4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazin
HETNAM   2 FJV o[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine
FORMUL      FJV    C20 H25 N7 O1 S1

RESIDUE   FJX     32
CONECT      N12    3 C13  C11  C16
CONECT      C13    3 N12  N14  O17
CONECT      C15    3 N14  C16  C18
CONECT      C20    3 N19  N21  N23
CONECT      C01    3 C02  C06  O09
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05  BR
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  O07
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  O09 H081 H082
CONECT      O09    2 C01  C08
CONECT      BR     1 C04
CONECT      C11    4 N12  C03 H112 H111
CONECT      N14    2 C13  C15
CONECT      C16    3 N12  C15  N21
CONECT      O17    2 C13 H171
CONECT      C18    3 C15  N19  CL
CONECT      N19    2 C20  C18
CONECT      N21    2 C20  C16
CONECT      CL     1 C18
CONECT      N23    3 C20 H231 H232
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H171    1 O17
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    FJX             32
HETNAM     FJX 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-
HETNAM   2 FJX chloranyl-purin-8-ol
FORMUL      FJX    C13 H9 Br1 Cl1 N5 O3

RESIDUE   FJY     64
CONECT      C26    4 C27  N4   H1   H2
CONECT      C27    4 C26  O1   H3   H4
CONECT      O1     2 C27  C28
CONECT      C28    4 O1   C29  H5   H6
CONECT      C29    4 C28  N4   H7   H8
CONECT      N4     3 C26  C29  C22
CONECT      C22    3 N4   C23  C21
CONECT      C23    3 C22  C19  H9
CONECT      C19    3 C23  C18  N2
CONECT      C21    3 C22  C20  H10
CONECT      C20    3 C21  C18  H11
CONECT      C18    3 C19  C20  C17
CONECT      C17    4 C18  C24  C25  C16
CONECT      C24    4 C17  H12  H13  H14
CONECT      C25    4 C17  H15  H16  H17
CONECT      C16    4 C17  N2   H18  H19
CONECT      N2     3 C19  C16  C7
CONECT      C7     3 N2   C8   C1
CONECT      C8     3 C7   C11  C9
CONECT      C11    4 C8   H20  H21  H22
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H23
CONECT      C5     3 C6   C4   H24
CONECT      C4     3 C5   F1   C3
CONECT      F1     1 C4
CONECT      C3     3 C4   C2   H25
CONECT      C2     3 C1   C3   N1
CONECT      N1     2 C2   C9
CONECT      C9     3 C8   N1   C10
CONECT      C10    3 C9   C12  C15
CONECT      C12    3 C10  C13  H26
CONECT      C13    3 C12  C14  H27
CONECT      C14    3 C13  N3   H28
CONECT      N3     2 C14  C15
CONECT      C15    3 C10  N3   H29
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C23
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C3
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C15
END   
HET    FJY             64
HETNAM     FJY 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol
HETNAM   2 FJY -1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
FORMUL      FJY    C29 H29 F1 N4 O1

RESIDUE   FJZ     44
CONECT      C1     3 N1   C3   H1
CONECT      N1     2 C1   C2
CONECT      S1     1 C9
CONECT      C2     3 N1   N2   H2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     3 C1   N2   C4
CONECT      N3     3 C7   C8   C9
CONECT      C4     4 C3   C5   C6   H4
CONECT      N4     3 C9   C10  HN4
CONECT      C5     4 C4   C7   H5   H5A
CONECT      C6     4 C4   C8   H6   H6A
CONECT      C7     4 N3   C5   H7   H7A
CONECT      C8     4 N3   C6   H8   H8A
CONECT      C9     3 S1   N3   N4
CONECT      C10    4 N4   C11  C12  H10
CONECT      C11    4 C10  C13  H11 H11A
CONECT      C12    4 C10  C14  H12 H12A
CONECT      C13    4 C11  C15  H13 H13A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C13  C14  H15 H15A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    FJZ             44
HETNAM     FJZ N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothio
HETNAM   2 FJZ amide
FORMUL      FJZ    C15 H24 N4 S1

RESIDUE   FK0     29
CONECT      C13    4 C15  N07 H131 H132
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  F22
CONECT      C19    3 C18  C20 H191
CONECT      C01    3 C06  N02  CL
CONECT      C03    3 N02  N04  N11
CONECT      C05    3 C06  N04  N07
CONECT      C06    3 C01  C05  N09
CONECT      C08    3 N07  N09  O12
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C19  C17  BR
CONECT      C20    3 C15  C19 H201
CONECT      F22    1 C16
CONECT      N02    2 C01  C03
CONECT      N04    2 C03  C05
CONECT      N07    3 C13  C05  C08
CONECT      N09    2 C06  C08
CONECT      N11    3 C03 H112 H111
CONECT      O12    2 C08 H121
CONECT      BR     1 C18
CONECT      CL     1 C01
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H191    1 C19
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H112    1 N11
CONECT     H111    1 N11
CONECT     H121    1 O12
END   
HET    FK0             29
HETNAM     FK0 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-ch
HETNAM   2 FK0 loranyl-purin-8-ol
FORMUL      FK0    C12 H8 Br1 Cl1 F1 N5 O1

RESIDUE   FK1     16
CONECT      C      3 BR   C1   C7
CONECT      N      3 C5   C6   HN
CONECT      BR     1 C
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N    C4   H5
CONECT      C6     3 N    C3   C7
CONECT      C7     3 C    C6   H7
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
END   
HET    FK1             16
HETNAM     FK1 6-bromo-1H-indole
FORMUL      FK1    C8 H6 Br1 N1

RESIDUE   FK2     10
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     3 C1   O1   H3
CONECT      O1     1 C2
CONECT      C      3 C1   O    O2
CONECT      O      1 C
CONECT      O2     2 C    H5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H5     1 O2
END   
HET    FK2             10
HETNAM     FK2 3-oxidanylidenepropanoic acid
FORMUL      FK2    C3 H4 O3

RESIDUE   FK3     54
CONECT      CAV    3 OBT  N    H1
CONECT      OBT    1 CAV
CONECT      N      3 CAV  CD1  CA
CONECT      CD1    4 N    CG   H2   H3
CONECT      CG     4 CD1  CD2  CB   H4
CONECT      CD2    4 CG   CBF  H5   H6
CONECT      CBF    4 CD2  CBE  H7   H8
CONECT      CBE    4 CBF  CB   H9   H10
CONECT      CB     4 CG   CBE  CA   H11
CONECT      CA     4 N    CB   C    H12
CONECT      C      3 CA   O    NAE
CONECT      O      1 C
CONECT      NAE    3 C    CAH  H13
CONECT      CAH    4 NAE  CAJ  CAI  H14
CONECT      CAJ    4 CAH  CAK  H15  H16
CONECT      CAK    4 CAJ  CAL  H17  H18
CONECT      CAL    4 CAK  H19  H20  H21
CONECT      CAI    4 CAH  OBR  CAM  H22
CONECT      OBR    2 CAI  H23
CONECT      CAM    3 CAI  OBS  NAA
CONECT      OBS    1 CAM
CONECT      NAA    3 CAM  CAN  H24
CONECT      CAN    4 NAA  CAP  CAO  H25
CONECT      CAP    4 CAN  CAO  H26  H27
CONECT      CAO    4 CAN  CAP  H28  H29
CONECT      H1     1 CAV
CONECT      H2     1 CD1
CONECT      H3     1 CD1
CONECT      H4     1 CG
CONECT      H5     1 CD2
CONECT      H6     1 CD2
CONECT      H7     1 CBF
CONECT      H8     1 CBF
CONECT      H9     1 CBE
CONECT      H10    1 CBE
CONECT      H11    1 CB
CONECT      H12    1 CA
CONECT      H13    1 NAE
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAL
CONECT      H22    1 CAI
CONECT      H23    1 OBR
CONECT      H24    1 NAA
CONECT      H25    1 CAN
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 CAO
CONECT      H29    1 CAO
END   
HET    FK3             54
HETNAM     FK3 (3~{S},3~{a}~{S},6~{a}~{R})-~{N}-[(2~{R},3~{S})-1-(cycl
HETNAM   2 FK3 opropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-2-
HETNAM   3 FK3 methanoyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopent
HETNAM   4 FK3 a[c]pyrrole-3-carboxamide
FORMUL      FK3    C18 H29 N3 O4

RESIDUE   FK4     54
CONECT      O01    2 P02  H1
CONECT      P02    4 O01  O03  O28  H27
CONECT      O03    2 P02  C04
CONECT      C04    4 O03  C05  H2   H3
CONECT      C05    4 C04  C06  C07  C08
CONECT      C06    4 C05  H4   H5   H6
CONECT      C07    4 C05  H7   H8   H9
CONECT      C08    4 C05  O09  C10  H10
CONECT      O09    2 C08  H11
CONECT      C10    3 C08  N11  O27
CONECT      N11    3 C10  C12  H12
CONECT      C12    4 N11  C13  H13  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    3 C13  N15  O26
CONECT      N15    3 C14  C16  H17
CONECT      C16    4 N15  C17  H18  H19
CONECT      C17    4 C16  S18  H20  H21
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  C20  O25
CONECT      C20    3 C19  C21  N24
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  N24  H24
CONECT      N24    3 C20  C23  H25
CONECT      O25    1 C19
CONECT      O26    1 C14
CONECT      O27    1 C10
CONECT      O28    1 P02
xxCONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 C08
CONECT      H11    1 O09
CONECT      H12    1 N11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 N15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 N24
CONECT      H27    1 P02
END   
HET    FK4             54
HETNAM     FK4 S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~
HETNAM   2 FK4 -phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amin
HETNAM   3 FK4 o)ethyl] 1H-pyrrole-2-carbothioate
FORMUL      FK4    C16 H26 N3 O7 P1 S1

RESIDUE   FK5    126
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39 H401 H402
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32 HO12
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO12    1 O12
END   
HET    FK5            126
HETSYN     FK5 K506
HETNAM     FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
FORMUL      FK5    C44 H69 N1 O12

RESIDUE   FK8     20
CONECT      C1     3 N1   O1   O2
CONECT      C3     3 C4   C2   C8
CONECT      C5     3 C4   C6   H1
CONECT      C7     3 C6   C8   H2
CONECT      C4     3 C3   C5   H3
CONECT      C2     4 C3   O2   H4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C3   C7   H7
CONECT      N1     3 C1   H8   H9
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H9     1 N1
END   
HET    FK8             20
HETNAM     FK8 (phenylmethyl) carbamate
FORMUL      FK8    C8 H9 N1 O2

RESIDUE   FK9     43
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   S1  H91C H92C
CONECT      C13    4 C14  S1  H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      S1     2 C9   C13
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    FK9             43
HETSYN     FK9 PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE; 3-(propylsul
HETSYN   2 FK9 fanyl)propyl alpha-D-mannoside; 3-(propylsulfanyl)propy
HETSYN   3 FK9 l D-mannoside; 3-(propylsulfanyl)propyl mannoside
HETNAM     FK9 3-(propylsulfanyl)propyl alpha-D-mannopyranoside
FORMUL      FK9    C12 H24 O6 S1

RESIDUE   FKA    143
CONECT      O1     2 C1   C25
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C34  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O7   H12
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C34    4 C10 H341 H342 H343
CONECT      O7     2 C12  C42
CONECT      C42    4 O7  H421 H422 H423
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  C43
CONECT      C43    4 O8  H431 H432 H433
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C35  C17  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18 H361 H362 H363
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C37  C21  H20
CONECT      C37    4 C20  C51 H371 H372
CONECT      C21    3 C20  O9   C22
CONECT      O9     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O10  C24  H23
CONECT      O10    2 C23  HO0
CONECT      C24    4 C23  C40  C25  H24
CONECT      C40    4 C24 H401 H402 H403
CONECT      C25    4 O1   C24  C26  H25
CONECT      C26    3 C25  C41  C27
CONECT      C41    4 C26 H411 H412 H413
CONECT      C27    3 C26  C28  H27
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31  O11  H30
CONECT      C31    4 C30  C32  O12  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H331 H332
CONECT      O11    2 C30  C44
CONECT      C44    4 O11 H441 H442 H443
CONECT      O12    2 C31  HO2
CONECT      C51    4 C37  O17 H511 H512
CONECT      O17    2 C51  C50
CONECT      C50    3 O17  O23  N2
CONECT      O23    1 C50
CONECT      N2     3 C50  C49  HN2
CONECT      C49    4 N2   C47 H491 H492
CONECT      C47    3 C49  C46  C48
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C46  C39  H45
CONECT      C39    3 C45  C38  H39
CONECT      C38    3 C39  C48  H38
CONECT      C48    3 C47  C38  H48
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H14    1 C14
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      HO0    1 O10
CONECT      H24    1 C24
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H25    1 C25
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HO2    1 O12
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      HN2    1 N2
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H48    1 C48
END   
HET    FKA            143
HETNAM     FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ES
HETNAM   2 FKA TER
FORMUL      FKA    C51 H76 N2 O14

RESIDUE   FKB     43
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     2 C3   N2
CONECT      N2     1 C5
CONECT      C4     3 C3   O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   H4   H5
CONECT      C1     3 C2   N7   N8
CONECT      N7     2 C1   N5
CONECT      N8     2 C1   C16
CONECT      C16    3 N8   N6   N5
CONECT      N6     2 C16  C14
CONECT      N5     3 N7   C16  C15
CONECT      C15    3 N5   N9   N4
CONECT      N9     3 C15  H6   H7
CONECT      N4     2 C15  C14
CONECT      C14    3 N6   N4   N3
CONECT      N3     3 C14  C13  H8
CONECT      C13    4 N3   C12  C8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C11    4 C12  C10  H12  H13
CONECT      C10    4 C11  C9   H14  H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C13  C9   H18  H19
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 N9
CONECT      H7     1 N9
CONECT      H8     1 N3
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
END   
HET    FKB             43
HETNAM     FKB (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo
HETNAM   2 FKB [1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide
FORMUL      FKB    C14 H19 N9 O1

RESIDUE   FKC     79
CONECT      C27    4 C25  H27 H271 H272
CONECT      C19    4 C10 H19A  H19 H19B
CONECT      C24    3 O4A  O4   C23
CONECT      C17    4 C13  C20  C16  H17
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C13    4 C17  C12  C18  C14
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C4     4 C3   C5   H4A  H4
CONECT      C3     4 C4   C2   C29  H3
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C8     4 C7   C14  C9   H8
CONECT      C10    4 C19  C1   C9   C5
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      O4A    1 C24
CONECT      O4     2 C24  H10
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C17  C22  C21  H20
CONECT      C21    4 C20  H21 H21B H21A
CONECT      C18    4 C13  H18 H18B H18A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C13  C8   C15  H14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C11    4 C12  C9  H11A  H11
CONECT      C5     4 C4   C10  C6   H5
CONECT      C29    4 C3   C25  H31 HO1B
CONECT      C25    4 C27  C29  C26  O28
CONECT      C26    4 C25  H26 H261 H262
CONECT      O28    2 C25  H30
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H19A    1 C19
CONECT      H19    1 C19
CONECT     H19B    1 C19
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4A    1 C4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 O4
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21B    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT     H18B    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT     H11A    1 C11
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H31    1 C29
CONECT     HO1B    1 C29
CONECT      H26    1 C26
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 O28
END   
HET    FKC             79
HETNAM     FKC (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-
HETNAM   2 FKC (2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,1
HETNAM   3 FKC 5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-y
HETNAM   4 FKC l]pentanoic acid
FORMUL      FKC    C28 H48 O3

RESIDUE   FKD     34
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1A  O1B
CONECT      F1     1 C3
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 F1   C2   C4   H31
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT     HO1B    1 O1B
END   
HET    FKD             34
HETSYN     FKD 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic
HETSYN   2 FKD  acid; 3-deoxy-3-fluoro-D-erythro-L-manno-non-2-ulosoni
HETSYN   3 FKD c acid; 3-deoxy-3-fluoro-D-erythro-manno-non-2-ulosonic
HETSYN   4 FKD  acid
HETNAM     FKD 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyran
HETNAM   2 FKD osonic acid
FORMUL      FKD    C9 H15 F1 O9

RESIDUE   FKE     44
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C4   O3   N2
CONECT      C8     4 C9   N2   H5   H6
CONECT      C9     4 C8   C10  H7   H8
CONECT      C10    4 C9   C11  C13  H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C11  N2   H12  H13
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   C12
CONECT      N1     3 S1   H19  H20
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 N1
CONECT      H20    1 N1
END   
HET    FKE             44
HETNAM     FKE 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
FORMUL      FKE    C18 H20 N2 O3 S1

RESIDUE   FKF     79
CONECT      C8     4 C9   C7   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C7     4 C8   C6   H7   H7A
CONECT      O4     1 C24
CONECT      C3     4 C4   C2   C29  H3
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   C10  H5
CONECT      C4     4 C3   C5   H4A  H4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C10    4 C9   C5   C1   C19
CONECT      O4A    2 C24  H10
CONECT      C24    3 O4   O4A  C23
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21B H21A
CONECT      C17    4 C20  C13  C16  H17
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H18 H18B H18A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C8   C13  C15  H14
CONECT      C11    4 C9   C12 H11A  H11
CONECT      C19    4 C10 H19A  H19 H19B
CONECT      C29    4 C3   C25 HO1B  H31
CONECT      C25    4 C29  C26  C27  O28
CONECT      C26    4 C25 H262  H26 H261
CONECT      C27    4 C25 H272  H27 H271
CONECT      O28    2 C25  H30
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H4A    1 C4
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H10    1 O4A
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21B    1 C21
CONECT     H21A    1 C21
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18B    1 C18
CONECT     H18A    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H11A    1 C11
CONECT      H11    1 C11
CONECT     H19A    1 C19
CONECT      H19    1 C19
CONECT     H19B    1 C19
CONECT     HO1B    1 C29
CONECT      H31    1 C29
CONECT     H262    1 C26
CONECT      H26    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT      H30    1 O28
END   
HET    FKF             79
HETNAM     FKF (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-
HETNAM   2 FKF (2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,1
HETNAM   3 FKF 5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-y
HETNAM   4 FKF l]pentanoic acid
FORMUL      FKF    C28 H48 O3

RESIDUE   FKG     40
CONECT      C2     3 C12  C1   N
CONECT      C3     4 C11  N1   C4   H1
CONECT      C5     3 C4   C6   H2
CONECT      C7     3 C10  C8   C6
CONECT      C9     3 C4   C8   H3
CONECT      C10    4 C7   F2   F1   F
CONECT      C11    4 C3   H4   H5   H6
CONECT      C12    4 C2   O    H7   H8
CONECT      C13    3 O1   C1   N2
CONECT      C15    4 C14  H9   H10  H11
CONECT      O1     1 C13
CONECT      C1     3 C2   C13  C
CONECT      N2     3 C13  C14  H12
CONECT      C14    3 C15  N2   N3
CONECT      N3     2 C14  C
CONECT      C      3 C1   N3   N1
CONECT      N1     3 C3   C    N
CONECT      N      2 C2   N1
CONECT      O      2 C12  H13
CONECT      C4     3 C3   C5   C9
CONECT      C8     3 C7   C9   H14
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      F      1 C10
CONECT      C6     3 C5   C7   H15
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N2
CONECT      H13    1 O
CONECT      H14    1 C8
CONECT      H15    1 C6
END   
HET    FKG             40
HETNAM     FKG 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethy
HETNAM   2 FKG l)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin
HETNAM   3 FKG -4-one
FORMUL      FKG    C16 H15 F3 N4 O2

RESIDUE   FKH     48
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CAZ    3 CAY  CAV  CBA
CONECT      CAV    3 CAZ  CAW  HAV
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBA  CAX  HBB
CONECT      CAX    3 CBB  CAW  HAX
CONECT      CAW    3 CAV  CAX  CAT
CONECT      CAT    4 CAW  NAO HAT1 HAT2
CONECT      NAO    3 CAT  CAP  CAN
CONECT      CAP    3 NAO  NAU  CAH
CONECT      NAU    3 CAP HAU1 HAU2
CONECT      CAN    3 NAO  OAM  NAF
CONECT      OAM    1 CAN
CONECT      NAF    3 CAN  CAG  HAF
CONECT      CAG    3 NAF  OAA  CAH
CONECT      OAA    1 CAG
CONECT      CAH    3 CAP  CAG  NAI
CONECT      NAI    3 CAH  CAB  SAJ
CONECT      CAB    4 NAI HAB1 HAB2 HAB3
CONECT      SAJ    4 NAI  OAQ  OAC  CAK
CONECT      OAQ    1 SAJ
CONECT      OAC    1 SAJ
CONECT      CAK    3 SAJ  CAR  CAD
CONECT      CAR    3 CAK  CAS  HAR
CONECT      CAS    3 CAR  CAL  HAS
CONECT      CAL    3 CAS  CAE  HAL
CONECT      CAE    3 CAL  CAD  HAE
CONECT      CAD    3 CAK  CAE  HAD
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT      HAV    1 CAV
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HAX    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 NAU
CONECT     HAU2    1 NAU
CONECT      HAF    1 NAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAS    1 CAS
CONECT      HAL    1 CAL
CONECT      HAE    1 CAE
END   
HET    FKH             48
HETNAM     FKH N-(6-AMINO-1-(3-METHYLBENZYL)-2,4-DIOXO-1,2,3,4-TETRAHY
HETNAM   2 FKH DROPYRIMIDIN-5-YL)-N-METHYLBENZENESULFONAMIDE
FORMUL      FKH    C19 H20 N4 O4 S1

RESIDUE   FKI     18
CONECT      N      3 CA   H2   H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CD
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   F1   F2   HG
CONECT      F1     1 CG
CONECT      F2     1 CG
CONECT      CD     3 C    OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG     1 CG
CONECT      HE1    1 OE1
END   
HET    FKI             18
HETNAM     FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID
FORMUL      FKI    C5 H7 F2 N1 O3

RESIDUE   FKJ     38
CONECT      C2     3 C12  C1   N
CONECT      C3     4 C11  N1   C4   H1
CONECT      C5     3 C4   C6   H2
CONECT      C7     3 C10  C8   C6
CONECT      C9     3 C4   C8   H3
CONECT      C10    4 C7   F2   F1   F
CONECT      C11    4 C3   H4   H5   H6
CONECT      C12    4 C2   O    H7   H8
CONECT      C13    3 O2   C1   N2
CONECT      O2     1 C13
CONECT      C1     3 C2   C13  C
CONECT      N2     3 C13  C14  H9
CONECT      C14    3 N2   O1   N3
CONECT      O1     1 C14
CONECT      N3     3 C14  C    H10
CONECT      C      3 C1   N3   N1
CONECT      N1     3 C3   C    N
CONECT      N      2 C2   N1
CONECT      O      2 C12  H11
CONECT      C4     3 C3   C5   C9
CONECT      C8     3 C7   C9   H12
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      F      1 C10
CONECT      C6     3 C5   C7   H13
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 O
CONECT      H12    1 C8
CONECT      H13    1 C6
END   
HET    FKJ             38
HETNAM     FKJ 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]
HETNAM   2 FKJ ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
FORMUL      FKJ    C15 H13 F3 N4 O3

RESIDUE   FKK     46
CONECT      C1     3 C2   S1   C6
CONECT      N2     3 C7   C11  C8
CONECT      C2     3 C1   C3   H1
CONECT      O2     1 S1
CONECT      N3     3 C10  C9   C12
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C7
CONECT      S1     4 C1   O2   O1   N1
CONECT      O1     1 S1
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 N2   O3   C4
CONECT      C11    4 N2   C10  H6   H7
CONECT      C10    4 N3   C11  H8   H9
CONECT      C8     4 N2   C9   H10  H11
CONECT      C9     4 N3   C8   H12  H13
CONECT      C12    4 N3   C13  H14  H15
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C15  F    C17
CONECT      F      1 C16
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C13  C17  H19
CONECT      N1     3 S1   H20  H21
CONECT      H1     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 N1
CONECT      H21    1 N1
END   
HET    FKK             46
HETNAM     FKK 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylben
HETNAM   2 FKK zenesulfonamide
FORMUL      FKK    C18 H20 F1 N3 O3 S1

RESIDUE   FKL     59
CONECT      N1     2 C4   C2
CONECT      N3     2 C6   C2
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N3   C5   N7
CONECT      C8     3 C9   O13  N7
CONECT      C10    3 C5   C9   H10
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 O22  N23  C16
CONECT      C24    4 C26  N23  C25  H24
CONECT      C26    4 C24  C25  H26 H26A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  C14
CONECT      C14    3 C15  C19  C9
CONECT      C9     3 C8   C10  C14
CONECT      O13    1 C8
CONECT      N7     3 C6   C8   C12
CONECT      C12    4 N7   H12 H12A H12B
CONECT      C2     3 N1   N3   N11
CONECT      N11    3 C2   C27 HN11
CONECT      C27    4 C28  N11  C32  H27
CONECT      C32    4 C27  C31  H32 H32A
CONECT      C31    4 C32  O30  H31 H31A
CONECT      O30    2 C31  C29
CONECT      C29    4 C28  O30  H29 H29A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HN11    1 N11
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    FKL             59
HETNAM     FKL N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-
HETNAM   2 FKL 2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6
HETNAM   3 FKL -yl]benzamide
FORMUL      FKL    C24 H27 N5 O3

RESIDUE   FKM     60
CONECT      O16    1 S14
CONECT      S14    4 O16  O15  C13  N17
CONECT      O15    1 S14
CONECT      C13    4 S14  C12  H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C11    4 C12  O10  H5   H6
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  N4   H7   H8
CONECT      N4     3 C9   C3   C5
CONECT      C3     3 N4   O8   N2
CONECT      O8     1 C3
CONECT      N2     3 C3   C1   H9
CONECT      C5     3 N4   C6   H10
CONECT      C6     3 C5   C1   H11
CONECT      C1     3 N2   C6   O7
CONECT      O7     1 C1
CONECT      N17    3 S14  C18  H12
CONECT      C18    4 N17  C19  C20  H13
CONECT      C19    4 C18  H14  H15  H16
CONECT      C20    3 C18  C25  C21
CONECT      C25    3 C20  C24  H17
CONECT      C24    3 C25  C23  H18
CONECT      C23    3 C24  C22  H19
CONECT      C22    3 C23  C21  O26
CONECT      C21    3 C20  C22  H20
CONECT      O26    2 C22  C27
CONECT      C27    4 O26  C31  C28  H21
CONECT      C31    4 C27  C30  H22  H23
CONECT      C30    4 C31  C29  H24  H25
CONECT      C29    4 C30  C28  H26  H27
CONECT      C28    4 C27  C29  H28  H29
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N2
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 N17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C25
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C21
CONECT      H21    1 C27
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C28
CONECT      H29    1 C28
END   
HET    FKM             60
HETNAM     FKM N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-di
HETNAM   2 FKM hydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesul
HETNAM   3 FKM fonamide
FORMUL      FKM    C21 H29 N3 O6 S1

RESIDUE   FKN     40
CONECT      C5     3 C6   C9   C1
CONECT      C6     3 C5   N7   N4
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C16  C14  H15
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  S26  C23
CONECT      C28    4 S26  H28 H28A H28B
CONECT      O29    1 S26
CONECT      S26    4 C22  C28  O29  O27
CONECT      O27    1 S26
CONECT      C19    3 C20 CL24  C18
CONECT     CL24    1 C19
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C9
CONECT      C9     3 C5   C18  N8
CONECT      C1     3 C5   N2   H1
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8   HN7
CONECT      N4     2 C6   C3
CONECT      C3     3 N4   N2   O10
CONECT      N2     2 C1   C3
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C16  C12
CONECT      C16    3 C15  C11  F25
CONECT      F25    1 C16
CONECT      C14    3 C13  C15  F17
CONECT      F17    1 C14
CONECT      C12    3 C13  C11  H12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H12    1 C12
END   
HET    FKN             40
HETNAM     FKN 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluoroph
HETNAM   2 FKN enoxy)-1H-pyrazolo[3,4-d]pyrimidine
FORMUL      FKN    C18 H11 Cl1 F2 N4 O3 S1

RESIDUE   FKO     36
CONECT      FAA    1 CAQ
CONECT      CAQ    3 FAA  CAG  CAT
CONECT      CAG    3 CAQ  CAC  HAG
CONECT      CAC    3 CAG  CAE  HAC
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAT    3 CAQ  CAI  OAP
CONECT      OAP    2 CAT  CAS
CONECT      CAS    3 OAP  CAM  CAK
CONECT      CAM    3 CAS  CAW  HAM
CONECT      CAK    3 CAS  CAL  HAK
CONECT      CAL    3 CAK  CAX  HAL
CONECT      CAX    3 CAL  CAW  CAV
CONECT      CAW    3 CAM  CAX  NAO
CONECT      NAO    2 CAW  NAN
CONECT      NAN    3 NAO  CAV HNAN
CONECT      CAV    3 CAX  NAN  CAU
CONECT      CAU    3 CAV  CAR  CAJ
CONECT      CAR    3 CAU  CLB  CAH
CONECT      CLB    1 CAR
CONECT      CAJ    3 CAU  CAF  HAJ
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAH    3 CAR  CAD  HAH
CONECT      HAG    1 CAG
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
END   
HET    FKO             36
HETNAM     FKO 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole
FORMUL      FKO    C19 H12 Cl1 F1 N2 O1

RESIDUE   FKP     89
CONECT      C1     4 O2   C2   C10  H1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   HO3
CONECT      C7     4 C6   O4   C8   H7
CONECT      O4     2 C7   C21
CONECT      C8     4 C7   O1   C9   C17
CONECT      O1     2 C8   C13
CONECT      C9     4 C8   O6   C10  C11
CONECT      O6     2 C9   HO6
CONECT      C10    4 C1   C5   C9   C20
CONECT      C11    3 C9   O7   C12
CONECT      O7     1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O1   C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C8  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C10 H201 H202 H203
CONECT      C21    3 O4   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      N1     3 C25  C26  C29
CONECT      C26    4 N1   C27 H261 H262
CONECT      C27    4 C26  N2  H271 H272
CONECT      N2     3 C27  C28  C30
CONECT      C28    4 N2   C29 H281 H282
CONECT      C29    4 N1   C28 H291 H292
CONECT      C30    4 N2  H301 H302 H303
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    FKP             89
HETNAM     FKP METHYLPIPERAZINOFORSKOLIN
FORMUL      FKP    C30 H50 N2 O7

RESIDUE   FKQ     45
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S1   C6
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 C1   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C12  C8
CONECT      C12    4 N2   C11  H5   H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C8     4 N2   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C11  C9   O4   C13
CONECT      O4     2 C10  H13
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N1     3 S1   H19  H20
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 N1
CONECT      H20    1 N1
END   
HET    FKQ             45
HETNAM     FKQ 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesu
HETNAM   2 FKQ lfonamide
FORMUL      FKQ    C18 H20 N2 O4 S1

RESIDUE   FKR     40
CONECT      C2     3 C6   N24  C1
CONECT      C3     3 C4   F23  C1
CONECT      C4     3 C3   C5   H1
CONECT      O10    1 C9
CONECT      O26    1 C12
CONECT      C12    3 O26  C11  N13
CONECT      C11    3 C12  C9   C8
CONECT      C9     3 O10  C11  N7
CONECT      N7     3 C9   C6   H2
CONECT      C6     3 C2   N7   C5
CONECT      N24    3 C2   C25  H3
CONECT      C25    4 N24  H4   H5   H6
CONECT      C8     3 C11  C5   H7
CONECT      C5     3 C4   C6   C8
CONECT      F23    1 C3
CONECT      C1     3 C2   C3   H8
CONECT      N13    3 C12  C14  H9
CONECT      C14    3 N13  C16  C15
CONECT      C16    3 C14  C17  H10
CONECT      C17    3 C16  C19  H11
CONECT      C19    3 C17  C20  C18
CONECT      C20    3 C19  O22  O21
CONECT      O22    2 C20  H12
CONECT      O21    1 C20
CONECT      C18    3 C19  C15  H13
CONECT      C15    3 C14  C18  H14
CONECT      H1     1 C4
CONECT      H2     1 N7
CONECT      H3     1 N24
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 N13
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 O22
CONECT      H13    1 C18
CONECT      H14    1 C15
END   
HET    FKR             40
HETNAM     FKR 4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-q
HETNAM   2 FKR uinolin-3-yl]carbonylamino]benzoic acid
FORMUL      FKR    C18 H14 F1 N3 O4

RESIDUE   FKS     38
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   N5   H5   H6
CONECT      C6     4 C7   N5   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C9   C11  H15  H16
CONECT      C11    4 C10  C12  O13  O14
CONECT      C12    4 C11  F15  F16  F17
CONECT      F15    1 C12
CONECT      F16    1 C12
CONECT      F17    1 C12
CONECT      N5     3 C4   C6   H17
CONECT      N1     3 C2   H19  H20
CONECT      O13    2 C11  H22
CONECT      O14    2 C11  H23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N5
CONECT      H19    1 N1
CONECT      H20    1 N1
CONECT      H22    1 O13
CONECT      H23    1 O14
END   
HET    FKS             38
HETNAM     FKS 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-dio
HETNAM   2 FKS l
FORMUL      FKS    C10 H21 F3 N2 O2

RESIDUE   FKT     82
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  O19
CONECT      C17    3 C22  C16  C18
CONECT      C20    4 C26  O19  H1   H2
CONECT      C21    4 C18  H3   H4   H5
CONECT      C22    3 C17  N32  O33
CONECT      C24    4 N10  C23  H6   H7
CONECT      C26    4 C20  C27  H8   H9
CONECT      C28    4 C27  C29  H10  H11
CONECT      C01    3 N02  C06  N10
CONECT      N02    2 C01  N03
CONECT      N03    3 N02  C04  C07
CONECT      C04    3 N03  C05  N09
CONECT      C05    3 C04  C06  H12
CONECT      C06    3 C01  C05  H13
CONECT      C07    3 N03  C08  C11
CONECT      C08    3 C07  N09  H14
CONECT      N09    2 C04  C08
CONECT      N10    3 C24  C01  C31
CONECT      C11    2 C07  C12
CONECT      C12    2 C13  C11
CONECT      C14    3 C13  C15  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C13  C17  C21
CONECT      O19    2 C15  C20
CONECT      C23    4 C24  N25  H17  H18
CONECT      N25    3 C23  C29  H19
CONECT      C27    4 C26  C28  H20  H21
CONECT      C29    3 C28  N25  O30
CONECT      O30    1 C29
CONECT      C31    4 N10  H22  H23  H24
CONECT      N32    3 C22  C34  H25
CONECT      O33    1 C22
CONECT      C34    3 N32  C35  C39
CONECT      C35    3 C34  C36  H26
CONECT      C36    3 C35  C37  N40
CONECT      C37    3 C36  C38  H27
CONECT      C38    3 C37  C39  C46
CONECT      C39    3 C34  C38  H28
CONECT      N40    3 C36  C41  C44
CONECT      C41    3 N40  C42  H29
CONECT      C42    3 C41  N43  C45
CONECT      N43    2 C42  C44
CONECT      C44    3 N40  N43  H30
CONECT      C45    4 C42  H31  H32  H33
CONECT      C46    4 C38  F47  F48  F49
CONECT      F47    1 C46
CONECT      F48    1 C46
CONECT      F49    1 C46
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C08
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 N32
CONECT      H26    1 C35
CONECT      H27    1 C37
CONECT      H28    1 C39
CONECT      H29    1 C41
CONECT      H30    1 C44
CONECT      H31    1 C45
CONECT      H32    1 C45
CONECT      H33    1 C45
END   
HET    FKT             82
HETNAM     FKT 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(tri
HETNAM   2 FKT fluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-im
HETNAM   3 FKT idazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecapha
HETNAM   4 FKT n-2-yne-45-carboxamide
FORMUL      FKT    C35 H33 F3 N8 O3

RESIDUE   FKU     53
CONECT      C24    4 C23  N31  H1   H2
CONECT      C26    4 N25  H3   H4   H5
CONECT      O27    1 C9
CONECT      C13    3 C14  N12  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H8
CONECT      C19    3 C16  O29  O20
CONECT      C5     3 C6   C4   N10
CONECT      C6     3 C5   N25  C1
CONECT      C4     3 C5   C7   C3
CONECT      C7     3 C4   N21  C8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C3   F30  C1
CONECT      F30    1 C2
CONECT      N21    3 C7   C22  H10
CONECT      C22    4 N21  C23  H11  H12
CONECT      C23    4 C24  C22  H13  H14
CONECT      N31    3 C24  H15  H16
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 O27  C8   N10
CONECT      N10    3 C5   C9   H18
CONECT      N25    3 C26  C6   H19
CONECT      C1     3 C6   C2   H20
CONECT      C11    3 C8   O28  N12
CONECT      O28    1 C11
CONECT      N12    3 C13  C11  H21
CONECT      C18    3 C13  C17  H22
CONECT      O29    2 C19  H23
CONECT      O20    1 C19
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 C3
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 N31
CONECT      H16    1 N31
CONECT      H18    1 N10
CONECT      H19    1 N25
CONECT      H20    1 C1
CONECT      H21    1 N12
CONECT      H22    1 C18
CONECT      H23    1 O29
END   
HET    FKU             53
HETNAM     FKU 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)
HETNAM   2 FKU -2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benz
HETNAM   3 FKU oic acid
FORMUL      FKU    C21 H22 F1 N5 O4

RESIDUE   FKV     40
CONECT      C2     3 C12  C1   N
CONECT      C3     4 C11  N1   C4   H1
CONECT      C5     3 C4   C6   H2
CONECT      C7     3 C10  C8   C6
CONECT      C9     3 C4   C8   H3
CONECT      C10    4 C7   F2   F1   F
CONECT      C11    4 C3   H4   H5   H6
CONECT      C12    4 C2   C13  H7   H8
CONECT      C13    4 C12  F5   F4   F3
CONECT      C15    3 N2   O    N3
CONECT      O1     1 C14
CONECT      C14    3 O1   C1   N2
CONECT      C1     3 C2   C14  C
CONECT      N2     3 C15  C14  H9
CONECT      O      1 C15
CONECT      N3     3 C15  C    H10
CONECT      C      3 C1   N3   N1
CONECT      N1     3 C3   C    N
CONECT      N      2 C2   N1
CONECT      F5     1 C13
CONECT      F4     1 C13
CONECT      F3     1 C13
CONECT      C4     3 C3   C5   C9
CONECT      C8     3 C7   C9   H11
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      F      1 C10
CONECT      C6     3 C5   C7   H12
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 C8
CONECT      H12    1 C6
END   
HET    FKV             40
HETNAM     FKV 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)
HETNAM   2 FKV phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-d
HETNAM   3 FKV ione
FORMUL      FKV    C16 H12 F6 N4 O2

RESIDUE   FKW     39
CONECT      C1     3 C2   C8   H1
CONECT      N1     3 C5   C6   H5
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C10  H21
CONECT      C3     3 C2   C4   C6
CONECT      N3     2 N2   C11
CONECT      C4     3 C3   C5   C9
CONECT      N4     3 C15  O3   O4
CONECT      C5     3 N1   C4   H4
CONECT      C6     3 N1   C3   C7
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C1   C7   H7
CONECT      C9     4 C4   C10  H91  H92
CONECT      C10    3 N2   C9   O1
CONECT      C11    3 N3   C12 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H142
CONECT      C15    3 N4   C14  C16
CONECT      C16    3 C15  C17  O2
CONECT      C17    3 C12  C16 H171
CONECT      O1     1 C10
CONECT      O2     2 C16  H3
CONECT      O3     1 N4
CONECT      O4     1 N4
CONECT      H1     1 C1
CONECT      H5     1 N1
CONECT      H2     1 C2
CONECT      H21    1 N2
CONECT      H4     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT      H3     1 O2
END   
HET    FKW             39
HETNAM     FKW 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-p
HETNAM   2 FKW henyl)methylideneamino]ethanamide
FORMUL      FKW    C17 H14 N4 O4

RESIDUE   FKY     60
CONECT      C5     3 C1   N4   H1
CONECT      C6     4 N4   H2   H3   H4
CONECT      C7     3 C8   C1   C12
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C9   N11  O13
CONECT      C15    4 C14  C16  F34  H6
CONECT      C20    3 C22  N17  O21
CONECT      C22    4 C20  C23  H7   H8
CONECT      C24    3 C23  C25  H9
CONECT      C26    3 C25  C27  O29
CONECT      C28    3 C23  C27  H10
CONECT      C1     3 C5   C7   N2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H11
CONECT      N4     3 C5   C6   C3
CONECT      C9     3 C8   C10  C35
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  H12
CONECT      O13    2 C10  C14
CONECT      C14    4 C15  O13  C19  H13
CONECT      C16    4 C15  N17  H14  H15
CONECT      N17    3 C20  C16  C18
CONECT      C18    4 N17  C19  H16  H17
CONECT      C19    4 C14  C18  H18  H19
CONECT      O21    1 C20
CONECT      C23    3 C22  C24  C28
CONECT      C25    3 C24  C26  H20
CONECT      C27    3 C26  C28  H21
CONECT      O29    2 C26  C30
CONECT      C30    4 O29  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      F34    1 C15
CONECT      C35    3 C9   N36  O37
CONECT      N36    3 C35  H22  H23
CONECT      O37    1 C35
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C15
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C28
CONECT      H11    1 C3
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C25
CONECT      H21    1 C27
CONECT      H22    1 N36
CONECT      H23    1 N36
END   
HET    FKY             60
HETNAM     FKY 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]ace
HETNAM   2 FKY tyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)py
HETNAM   3 FKY ridine-3-carboxamide
FORMUL      FKY    C24 H23 F4 N5 O4

RESIDUE   FKZ     28
CONECT      C1     4 C2   N    H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   H81  H83  H82
CONECT      N      3 C1   H    H1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H      1 N
CONECT      H1     1 N
END   
HET    FKZ             28
HETNAM     FKZ octan-1-amine
FORMUL      FKZ    C8 H19 N1

RESIDUE   FL0     17
CONECT      C1     4 C2   BR1  H1   H2
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   H7
CONECT      O9     1 C2
CONECT      BR1    1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
END   
HET    FL0             17
HETNAM     FL0 2-bromanyl-1-phenyl-ethanone
FORMUL      FL0    C8 H7 Br1 O1

RESIDUE   FL1     64
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C29  H71  H72
CONECT      C29    4 C7   N2  H291 H292
CONECT      N2     3 C29  C8   HN2
CONECT      C8     3 N2   S2   N3
CONECT      S2     1 C8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     3 N3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C13  O3   O4
CONECT      O3     1 C15
CONECT      O4     2 C15  HO4
CONECT      C16    3 C12  C25  C27
CONECT      C17    3 C18  C27  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O6
CONECT      C20    3 C19  C28  H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  O7
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C16  C24  C26
CONECT      C26    3 C21  C25  O5
CONECT      C27    3 C16  C17  C28
CONECT      C28    3 C20  C27  O5
CONECT      O5     2 C26  C28
CONECT      O6     1 C19
CONECT      O7     2 C22  HO7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO7    1 O7
END   
HET    FL1             64
HETSYN     FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN
HETNAM     FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHI
HETNAM   2 FL1 OYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC A
HETNAM   3 FL1 CID
FORMUL      FL1    C29 H23 N3 O7 S2

RESIDUE   FL2     34
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O    O1
CONECT      O      1 C14
CONECT      O1     2 C14  C16
CONECT      F      1 C11
CONECT      C16    4 O1  H161 H162 H163
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    FL2             34
HETNAM     FL2 FLURBIPROFEN METHYL ESTER
FORMUL      FL2    C16 H15 F1 O2

RESIDUE   FL3     23
CONECT      O1     1 C2
CONECT      C2     3 O1   C1   C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C8   H5
CONECT      C8     3 C6   C11  C7
CONECT      C11    3 C8   C12  H6
CONECT      C12    3 C11  C10  H7
CONECT      C10    3 C12  C9   H8
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C8   C9   C5
CONECT      C5     3 C3   C7   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C5
END   
HET    FL3             23
HETNAM     FL3 1-naphthalen-2-ylethanone
FORMUL      FL3    C12 H10 O1

RESIDUE   FL4     37
CONECT      C4     3 C5   C3   F8
CONECT      C14    3 C13  N15  N18
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 O9   N11  N15
CONECT      C12    3 C13  N11  H12
CONECT      C13    3 C14  C12  C16
CONECT      C3     3 C4   C2   H3
CONECT      F8     1 C4
CONECT      C2     3 C3   F7   C1
CONECT      F7     1 C2
CONECT      C1     3 C6   C2   O9
CONECT      O9     2 C10  C1
CONECT      N11    2 C10  C12
CONECT      N15    2 C14  C10
CONECT      N18    3 C14  N17 HN18
CONECT      N17    2 N18  C16
CONECT      C16    3 C13  N17  C19
CONECT      C19    3 C16  C24  C20
CONECT      C24    3 C19  CL1  C23
CONECT      CL1    4 C24  HL1 HL1A HL1B
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C24  C22  H23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT     HN18    1 N18
CONECT      HL1    1 CL1
CONECT     HL1A    1 CL1
CONECT     HL1B    1 CL1
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    FL4             37
HETNAM     FL4 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[
HETNAM   2 FL4 3,4-d]pyrimidine
FORMUL      FL4    C18 H12 F2 N4 O1

RESIDUE   FL5     64
CONECT      N      3 C1   N1   C24
CONECT      C1     4 N    C    H1   H2
CONECT      N1     2 N    N2
CONECT      C2     3 N2   C3   C24
CONECT      N2     2 N1   C2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H3
CONECT      C7     4 N3   H4   H5   H6
CONECT      C8     4 N3   H7   H8   H9
CONECT      C10    3 C11  C6   H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  N6
CONECT      C13    3 C12  C16  N4
CONECT      C14    4 C15  N6   H11  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      C16    3 C13  C17  C23
CONECT      C17    3 C16  C18  H16
CONECT      C      4 C1   H17  H18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C22  N7
CONECT      C20    4 N7   H21  H22  H23
CONECT      C21    4 N7   H24  H25  H26
CONECT      C22    3 C19  C23  H27
CONECT      C23    3 C16  C22  C24
CONECT      C24    3 N    C2   C23
CONECT      C5     3 C4   C6   H28
CONECT      C6     3 C10  C5   N3
CONECT      C9     4 N3   H29  H30  H31
CONECT      N3     4 C7   C8   C6   C9
CONECT      N4     2 C13  N5
CONECT      N5     2 N4   N6
CONECT      N6     3 C12  C14  N5
CONECT      N7     3 C19  C20  C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C5
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C9
END   
HET    FL5             64
HETNAM     FL5 12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-di
HETNAM   2 FL5 hydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]
HETNAM   3 FL5 triazole)-5-aminium
FORMUL      FL5    C25 H31 N8 1+

RESIDUE   FL6     19
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   CM1
CONECT      CM1    4 OD2  H7   H8   H9
CONECT      OXT    2 C    H10
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CM1
CONECT      H8     1 CM1
CONECT      H9     1 CM1
CONECT      H10    1 OXT
END   
HET    FL6             19
HETNAM     FL6 (2S)-2-azanyl-4-methoxy-4-oxidanylidene-butanoic acid
FORMUL      FL6    C5 H9 N1 O4

RESIDUE   FL7     50
CONECT      C      3 O    CA   NAO
CONECT      N      2 CA   C13
CONECT      O      1 C
CONECT      CL     1 CAY
CONECT      CA     4 C    N    HA   HAA
CONECT      C13    3 N    CAE  CAV
CONECT      FAA    1 CAD
CONECT      CAC    3 CAD  CAJ  HAC
CONECT      CAD    3 FAA  CAC  CAE
CONECT      CAE    3 C13  CAD  CAL
CONECT      CAJ    3 CAC  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAE  CAK  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  NAO  CAV
CONECT      NAO    3 C    CAN  CAP
CONECT      CAP    4 NAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CAW
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      CAU    3 CAM  CAY  HAU
CONECT      CAV    3 C13  CAN  CAZ
CONECT      CAW    4 NAR  CAX  HAW HAWA
CONECT      CAX    4 CAW  HAX HAXA HAXB
CONECT      CAY    3 CL   CAU  CAZ
CONECT      CAZ    3 CAV  CAY  HAZ
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAC    1 CAC
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAZ    1 CAZ
END   
HET    FL7             50
HETNAM     FL7 Flurazepam
FORMUL      FL7    C21 H23 Cl1 F1 N3 O1

RESIDUE   FL8     32
CONECT      BR3    1 C3'
CONECT      BR5    1 C5'
CONECT      O1     2 C2   C8A
CONECT      C2     3 O1   C3   C1'
CONECT      C3     3 C2   C4   C3B
CONECT      C4     3 C3   C4A  O4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H51
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C8A  H81
CONECT      C8A    3 O1   C4A  C8
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 BR3  C2'  C4'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 BR5  C4'  C6'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      O4'    2 C4' H4'O
CONECT      C3B    4 C3  H3'1 H3'2 H3'3
CONECT      O4     1 C4
CONECT      O6     2 C6  HO61
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H2'1    1 C2'
CONECT     H6'1    1 C6'
CONECT     H4'O    1 O4'
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H3'3    1 C3B
CONECT     HO61    1 O6
END   
HET    FL8             32
HETNAM     FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE
FORMUL      FL8    C16 H10 Br2 O4

RESIDUE   FL9     31
CONECT      C2     3 C3   C21  O1
CONECT      C3     3 C2   C3A  O3
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C3A  C7   O1
CONECT      C21    3 C2   C1'  H21
CONECT      C1'    3 C21  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  BR1
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  BR2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      BR1    1 C3'
CONECT      BR2    1 C5'
CONECT      O1     2 C2   C7A
CONECT      O3     1 C3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4' HO4'
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H21    1 C21
CONECT      H6'    1 C6'
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
END   
HET    FL9             31
HETNAM     FL9 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE
FORMUL      FL9    C15 H8 Br2 O6

RESIDUE   FLA     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   F1   F2   F3
CONECT      OXT    2 C    HXT
CONECT      F1     1 CB
CONECT      F2     1 CB
CONECT      F3     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    FLA             13
HETNAM     FLA TRIFLUOROALANINE
FORMUL      FLA    C3 H4 F3 N1 O2

RESIDUE   FLB     32
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O1   H4   H5
CONECT      C3     4 C4   O1   H6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C5     3 C6   C10  O2
CONECT      C7     3 C6   C8   C11
CONECT      C4     4 C3   O2   H9   H10
CONECT      C10    3 C5   C9   H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C10  C8   C12
CONECT      O1     2 C2   C3
CONECT      O2     2 C5   C4
CONECT      F6     1 C12
CONECT      C12    4 C9   F6   F4   F5
CONECT      F4     1 C12
CONECT      F5     1 C12
CONECT      C11    4 C7   F3   F2   F1
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      F1     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C10
CONECT      H12    1 C8
END   
HET    FLB             32
HETNAM     FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene
FORMUL      FLB    C12 H12 F6 O2

RESIDUE   FLC     18
CONECT      CAC    3 CA   OA1  OA2
CONECT      CA     4 CAC  CB   HA1  HA2
CONECT      CB     4 CA   CBC  CG   OHB
CONECT      CBC    3 CB   OB1  OB2
CONECT      CG     4 CB   CGC  HG1  HG2
CONECT      CGC    3 CG   OG1  OG2
CONECT      OA1    1 CAC
CONECT      OA2    1 CAC
CONECT      OB1    1 CBC
CONECT      OB2    1 CBC
CONECT      OG1    1 CGC
CONECT      OG2    1 CGC
CONECT      OHB    2 CB   HOB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOB    1 OHB
END   
HET    FLC             18
HETNAM     FLC CITRATE ANION
FORMUL      FLC    C6 H5 O7 3-

RESIDUE   FLD     98
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  HN7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C18
CONECT      C11    3 C10  C15  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C18    4 O10 H181 H182 H183
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    4 C20  C22 HN21 HN22
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  COX H241 H242
CONECT      C1X    3 N2X  CHX  H1X
CONECT      N2X    3 C1X  C3X  CJX
CONECT      C3X    3 N2X  C4X  H3X
CONECT      C4X    3 C3X  CCX  H4X
CONECT      C5X    3 C6X  CCX  H5X
CONECT      C6X    3 C5X  CDX  H6X
CONECT      N7X    3 CDX  CEX HN7X
CONECT      C8X    3 C9X  CEX  H8X
CONECT      C9X    3 C8X  CAX  H9X
CONECT      CAX    3 C9X  OAX  CBX
CONECT      OAX    2 CAX  CIX
CONECT      CBX    3 CAX  CFX H11X
CONECT      CCX    3 C4X  C5X  CHX
CONECT      CDX    3 C6X  N7X  CGX
CONECT      CEX    3 N7X  C8X  CFX
CONECT      CFX    3 CBX  CEX  CGX
CONECT      CGX    3 CDX  CFX  CHX
CONECT      CHX    3 C1X  CCX  CGX
CONECT      CIX    4 OAX HX81 HX82 HX83
CONECT      CJX    4 N2X  CKX HX91 HX92
CONECT      CKX    4 CJX  NLX HX01 HX02
CONECT      NLX    4 CKX  CMX HN1X HN2X
CONECT      CMX    4 NLX  CNX HX21 HX22
CONECT      CNX    4 CMX  COX HX31 HX32
CONECT      COX    4 C24  CNX HX41 HX42
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H1X    1 C1X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     HN7X    1 N7X
CONECT      H8X    1 C8X
CONECT      H9X    1 C9X
CONECT     H11X    1 CBX
CONECT     HX81    1 CIX
CONECT     HX82    1 CIX
CONECT     HX83    1 CIX
CONECT     HX91    1 CJX
CONECT     HX92    1 CJX
CONECT     HX01    1 CKX
CONECT     HX02    1 CKX
CONECT     HN1X    1 NLX
CONECT     HN2X    1 NLX
CONECT     HX21    1 CMX
CONECT     HX22    1 CMX
CONECT     HX31    1 CNX
CONECT     HX32    1 CNX
CONECT     HX41    1 COX
CONECT     HX42    1 COX
END   
HET    FLD             98
HETSYN     FLD FLEXI-DI
HETNAM     FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-
HETNAM   2 FLD DIAMINE
FORMUL      FLD    C42 H48 N6 O2 4+

RESIDUE   FLE     31
CONECT      N      3 CA   C2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C2     3 N    O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   O8   C5
CONECT      O8     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O8   C6   H7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FLE             31
HETNAM     FLE FUROYL-LEUCINE
FORMUL      FLE    C11 H15 N1 O4

RESIDUE   FLF     30
CONECT      C1     3 C2   C6   C7
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      O2     2 C7   HO2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N
CONECT      C7     3 C1   O1   O2
CONECT      N      3 C6   C1'  HN1
CONECT      C1'    3 N    C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C3'  F1   F2   F3
CONECT      F1     1 C7'
CONECT      F2     1 C7'
CONECT      F3     1 C7'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    FLF             30
HETSYN     FLF FLUFENAMIC ACID
HETNAM     FLF 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID
FORMUL      FLF    C14 H10 F3 N1 O2

RESIDUE   FLG     49
CONECT      S1     1 C21
CONECT      C21    3 S1   N1   N2
CONECT      N1     3 C21  C17  HN2
CONECT      C17    3 N1   C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C14
CONECT      C20    3 C19  O4   O5
CONECT      O4     2 C20  H4
CONECT      O5     1 C20
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C10
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   O2   C5
CONECT      O2     2 C4   C3
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   O3
CONECT      O3     1 C6
CONECT      C11    3 C10  C3   C12
CONECT      C3     3 O2   C11  C2
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C2   C13  O1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C21  C22  HN1
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      H18    1 C18
CONECT      H4     1 O4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN1    1 N2
CONECT      HO1    1 O1
CONECT      HN2    1 N1
END   
HET    FLG             49
HETNAM     FLG FLUORESCEINYLTHIOUREIDO
FORMUL      FLG    C23 H18 N2 O5 S1

RESIDUE   FLH      4
CONECT      C1     3 O1   H11  H12
CONECT      O1     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    FLH              4
HETSYN     FLH METHANAL; OXOMETHANE; OXYMETHYLENE; METHYLENE OXIDE; FO
HETSYN   2 FLH RMIC ALDEHYDE; METHYL ALDEHYDE
HETNAM     FLH FORMALDEHYDE
FORMUL      FLH    C1 H2 O1

RESIDUE   FLI    102
CONECT      C1     3 O1   C2   O30
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C1P  H2
CONECT      C3     4 C2   C4   OA3  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   OA5  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   OA7  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  OA9  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  OB1  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  OB3  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  OB5  H15
CONECT      C16    3 C15  C17  C29
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C1P    4 C2   C2P  H1P H1PA
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  O30  H27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C16  H29 H29A H29B
CONECT      C2P    4 C1P  C3P  H2P H2PA
CONECT      O30    2 C1   C27
CONECT      C3P    4 C2P  C4P  H3P H3PA
CONECT      C4P    4 C3P  C5P  H4P H4PA
CONECT      C5P    4 C4P  C6P  H5P H5PA
CONECT      C6P    4 C5P  H6P H6PA H6PB
CONECT      OA3    2 C3  HOA3
CONECT      OA5    2 C5  HOA5
CONECT      OA7    2 C7  HOA7
CONECT      OA9    2 C9  HOA9
CONECT      OB1    2 C11 HOB1
CONECT      OB3    2 C13 HOB3
CONECT      OB5    2 C15 HOB5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4P    1 C4P
CONECT     H4PA    1 C4P
CONECT      H5P    1 C5P
CONECT     H5PA    1 C5P
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT     H6PB    1 C6P
CONECT     HOA3    1 OA3
CONECT     HOA5    1 OA5
CONECT     HOA7    1 OA7
CONECT     HOA9    1 OA9
CONECT     HOB1    1 OB1
CONECT     HOB3    1 OB3
CONECT     HOB5    1 OB5
END   
HET    FLI            102
HETSYN     FLI Filipin I
HETNAM     FLI (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3
HETNAM   2 FLI -hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxa
HETNAM   3 FLI cyclooctacosa-17,19,21,23,25-pentaen-2-one
FORMUL      FLI    C35 H58 O9

RESIDUE   FLJ     51
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N15
CONECT      C5     3 C4   N6   N9
CONECT      C7     3 C8   C10  N6
CONECT      C8     3 C7   N9   H1
CONECT      C10    3 C7   C11  C14
CONECT      N12    3 C11  N13  H2
CONECT      C17    3 C16  C18  F30
CONECT      C20    3 C21  C19  H3
CONECT      C21    3 C20  C16  H4
CONECT      C22    3 C19  N23  O29
CONECT      C24    4 N23  C25  H5   H6
CONECT      C28    4 N23  C27  H7   H8
CONECT      C1     3 C2   N6   H9
CONECT      C2     3 N3   C1   C31
CONECT      N6     3 C5   C7   C1
CONECT      N9     2 C5   C8
CONECT      C11    3 C10  N12  H10
CONECT      N13    2 N12  C14
CONECT      C14    3 C10  N13  H11
CONECT      N15    3 C4   C16  H12
CONECT      C16    3 C17  C21  N15
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C20  C22  C18
CONECT      N23    3 C22  C24  C28
CONECT      C25    4 C24  O26  H14  H15
CONECT      O26    2 C25  C27
CONECT      C27    4 C28  O26  H16  H17
CONECT      O29    1 C22
CONECT      F30    1 C17
CONECT      C31    4 C2   H18  H19  H20
CONECT      H1     1 C8
CONECT      H2     1 N12
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C1
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 N15
CONECT      H13    1 C18
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
END   
HET    FLJ             51
HETNAM     FLJ (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a
HETNAM   2 FLJ ]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
FORMUL      FLJ    C21 H20 F1 N7 O2

RESIDUE   FLK     24
CONECT      C4     4 C5   N2   H1   H2
CONECT      C5     4 C4   N3   H3   H4
CONECT      N1     3 N    C3   H12
CONECT      N2     3 C4   C3   H5
CONECT      N3     3 C5   C3   H6
CONECT      CL     1 C2
CONECT      C2     4 CL   C1   H7   H8
CONECT      C1     4 C2   C    H9   H10
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 N1   C    H11
CONECT      C3     3 N1   N2   N3
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 N2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 N
CONECT      H12    1 N1
CONECT      H6     1 N3
END   
HET    FLK             24
HETNAM     FLK 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-y
HETNAM   2 FLK l)propanehydrazide
FORMUL      FLK    C6 H12 Cl1 N4 O1 1+

RESIDUE   FLL     60
CONECT      F2     1 C38
CONECT      C38    3 F2   C39  C37
CONECT      C39    3 C38  N23  H39
CONECT      N23    3 C39 RU20  C40
CONECT      N21    3RU20  C24  C25
CONECT      N16    3RU20  C11  C8
CONECT      C11    3 N16  C12  H11
CONECT      C12    3 C11  C10  H12
CONECT      C10    3 C12  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 N16  C9   C7
CONECT      C7     4 C8   N15  H7   H7A
CONECT      C13    2RU20  O14
CONECT      O14    1 C13
CONECT      N15    3RU20  C7   C18
CONECT      C18    3 N15  C19  C5
CONECT      C19    3 C18  C3   H19
CONECT      C3     3 C19  C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C5   H6
CONECT      C5     3 C18  C6   H5
CONECT     CL17    1RU20
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C40  C35
CONECT      C40    3 N23  C36  C24
CONECT      C35    3 C36  C34  C32
CONECT      C34    3 C35  N22  O42
CONECT      N22    3 C34  C33 HN22
CONECT      O42    1 C34
CONECT      C32    3 C35  C33  C31
CONECT      C33    3 N22  C32  O41
CONECT      O41    1 C33
CONECT      C31    3 C32  C24  C30
CONECT      C24    3 N21  C40  C31
CONECT      C30    3 C31  C25  C29
CONECT      C25    3 N21  C30  C26
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  O1   C27
CONECT      O1     2 C28  HO1
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H39    1 C39
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H37    1 C37
CONECT     HN22    1 N22
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    FLL             60
HETNAM     FLL OCTAHEDRAL RU-PYRIDOCARBAZOLE
FORMUL      FLL    C30 H18 Cl1 F1 N5 O4 Ru1

RESIDUE   FLM     17
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   F8
CONECT      C4     4 C1  HC41 HC42 HC43
CONECT      C5     3 C2   C9   HC5
CONECT      N6     3 C2  HN61 HN62
CONECT      C7     3 C3   C9   HC7
CONECT      F8     1 C3
CONECT      C9     3 C5   C7   HC9
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC5    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
END   
HET    FLM             17
HETNAM     FLM 3-FLUORO-2-METHYL-ANILINE
FORMUL      FLM    C7 H8 F1 N1

RESIDUE   FLN     27
CONECT      O1     2 C8A  C2
CONECT      C8A    3 O1   C4A  C8
CONECT      C4A    3 C8A  C4   C5
CONECT      C4     3 C4A  C3   O4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 O1   C3   C1'
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4     1 C4
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C8A  C7   H8
CONECT      H3     1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    FLN             27
HETSYN     FLN FLAVONE
HETNAM     FLN 2-PHENYL-4H-CHROMEN-4-ONE
FORMUL      FLN    C15 H10 O2

RESIDUE   FLO      1
END   
HET    FLO              1
HETNAM     FLO FLUORO GROUP
FORMUL      FLO    F1

RESIDUE   FLP     31
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O    O1
CONECT      O      1 C14
CONECT      O1     2 C14  HO1
CONECT      F      1 C11
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO1    1 O1
END   
HET    FLP             31
HETNAM     FLP FLURBIPROFEN
FORMUL      FLP    C15 H13 F1 O2

RESIDUE   FLQ     66
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C5'  O8'
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 O4   N1   C1'
CONECT      C16    4 C17  C20 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N1  H191 H192
CONECT      O4     1 C14
CONECT      N1     3 C14  C19  HN1
CONECT      C1'    3 C14  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C9'
CONECT      C5'    3 C10  C4'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O8'    2 C10  C9'
CONECT      C9'    3 C4'  O8'  O9'
CONECT      O9'    1 C9'
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    3 N2   O5   C23
CONECT      O5     1 C22
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FLQ             66
HETSYN     FLQ FLUORESCEIN ADDUCT
HETNAM     FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO
HETNAM   2 FLQ [2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE
FORMUL      FLQ    C29 H28 N2 O7

RESIDUE   FLR     31
CONECT      C1     3 C    C2   H1
CONECT      C      3 C1   C5   H2
CONECT      C5     3 C    C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   C6
CONECT      C6     3 C2   C11  C7
CONECT      C11    3 C6   C10  F
CONECT      C10    3 C11  C9   H6
CONECT      F      1 C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   C12
CONECT      C12    4 C9   C13  C14  H9
CONECT      C13    4 C12  H10  H11  H12
CONECT      C14    3 C12  O1   O
CONECT      O1     1 C14
CONECT      O      2 C14  H13
CONECT      H1     1 C1
CONECT      H2     1 C
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O
END   
HET    FLR             31
HETSYN     FLR Flurbirprofen, R-form
HETNAM     FLR (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid
FORMUL      FLR    C15 H13 F1 O2

RESIDUE   FLS     47
CONECT      C1     4 C2   C3   N17  H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C1   S4   H3   H3A
CONECT      C5     4 S4   H5   H5A  H5B
CONECT      C7     3 C8   N6   O16
CONECT      C8     3 C7   C9   O18
CONECT      O29    1 S4
CONECT      S4     4 C3   C5   O29  O28
CONECT      O28    1 S4
CONECT      N17    3 C1   C14 HN17
CONECT      C14    3 N17  N15  N13
CONECT      N15    2 C14  C10
CONECT      C10    3 N15  N6   C11
CONECT      N6     3 C7   C10  C20
CONECT      C20    4 N6   H20 H20A H20B
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  H12
CONECT      C11    3 C10  C12  C9
CONECT      C9     3 C8   C11  H9
CONECT      O16    1 C7
CONECT      O18    2 C8   C19
CONECT      C19    3 O18  C25  C21
CONECT      C25    3 C19  F26  C24
CONECT      F26    1 C25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  F27  C22
CONECT      F27    1 C23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C19  C22  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    FLS             47
HETNAM     FLS 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(m
HETNAM   2 FLS ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-
HETNAM   3 FLS one
FORMUL      FLS    C18 H18 F2 N4 O4 S1

RESIDUE   FLT     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C1
CONECT      C1     4 OH   C2   F1   C3
CONECT      C2     3 C1   O3   O4
CONECT      F1     1 C1
CONECT      O1     2 C3  HO11
CONECT      O2     1 C3
CONECT      O3     2 C2  HO31
CONECT      O4     1 C2
CONECT      C3     3 C1   O1   O2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HO11    1 O1
CONECT     HO31    1 O3
CONECT      HXT    1 OXT
END   
HET    FLT             33
HETNAM     FLT FLUOROMALONYL TYROSINE
FORMUL      FLT    C12 H12 F1 N1 O7

RESIDUE   FLU     37
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
END   
HET    FLU             37
HETSYN     FLU FLUORESCEIN
HETNAM     FLU 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID
FORMUL      FLU    C20 H12 O5

RESIDUE   FLV     21
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  CAN  CAJ
CONECT      CAN    3 CAM  CAH  CAO
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  OAC  CAF
CONECT      OAC    2 CAI  HAC
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAE  CAO
CONECT      OAE    2 CAK  HAE
CONECT      CAO    3 CAN  CAK  CAL
CONECT      CAL    3 CAO  OAA  CAG
CONECT      OAA    1 CAL
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ  HAD
CONECT      HAH    1 CAH
CONECT      HAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAD    1 OAD
END   
HET    FLV             21
HETSYN     FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE
HETNAM     FLV FLAVIOLIN
FORMUL      FLV    C10 H6 O5

RESIDUE   FLW     49
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  F27  C16
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      C23    4 C19  C24  H23 H23A
CONECT      C29    4 N7   H29 H29A H29B
CONECT      F28    1 C13
CONECT      C13    3 C14  F28  C12
CONECT      F27    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  O11
CONECT      O11    2 C12  C9
CONECT      C9     3 O11  C10  C8
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   N1   H4
CONECT      N1     2 C4   C2
CONECT      C8     3 C9   O26  N7
CONECT      O26    1 C8
CONECT      N7     3 C29  C8   C6
CONECT      C6     3 C5   N7   N3
CONECT      N3     2 C6   C2
CONECT      C2     3 N1   N3   N18
CONECT      N18    3 C2   C19 HN18
CONECT      C19    4 C20  C23  N18  H19
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24 HO25
CONECT      O22    2 C21 HO22
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT     HO22    1 O22
END   
HET    FLW             49
HETNAM     FLW 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl
HETNAM   2 FLW )propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      FLW    C19 H20 F2 N4 O4

RESIDUE   FLX     57
CONECT      N      3 C17  CA   HN
CONECT      C17    3 N    O5   C18
CONECT      O5     1 C17
CONECT      C18    3 C17  O6   C19
CONECT      O6     2 C18  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O6   C20  H21
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    C1   HN1
CONECT      C1     4 N1   C2   P1   H1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   C5   C7
CONECT      C5     3 C6   N2   C10
CONECT      C7     3 C6   C8   H7
CONECT      C4     3 C3   N2   H4
CONECT      N2     3 C5   C4   HN2
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1  HOP2
CONECT      O3     2 P1  HOP3
CONECT      HN     1 N
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
xxCONECT     HOP2    1 O2
xxCONECT     HOP3    1 O3
END   
HET    FLX             57
HETNAM     FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-I
HETNAM   2 FLX NDOL-3-YL)ETHYL]-PHOSPHONIC ACID
FORMUL      FLX    C21 H26 N3 O6 P1

RESIDUE   FLY     41
CONECT      C2     3 N1   C4   H2
CONECT      C3     3 C4   N8   N10
CONECT      N1     2 C2   C9
CONECT      C4     3 C2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O16
CONECT      C7     3 C6   O15  N8
CONECT      C9     3 N1   N10  N12
CONECT      C11    4 C13  C14  N12  H11
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C17    3 C18  C22  O16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  F24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F23
CONECT      F24    1 C20
CONECT      F23    1 C22
CONECT      O16    2 C6   C17
CONECT      O15    1 C7
CONECT      N8     3 C3   C7   C25
CONECT      C25    4 N8   H25 H25A H25B
CONECT      N10    2 C3   C9
CONECT      N12    3 C9   C11 HN12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN12    1 N12
END   
HET    FLY             41
HETNAM     FLY 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amin
HETNAM   2 FLY o]pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      FLY    C17 H16 F2 N4 O2

RESIDUE   FLZ     46
CONECT      O11    2 C9   C12
CONECT      C10    3 C5   C9   H10
CONECT      C6     3 C5   N7   N3
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   N1   H4
CONECT      C2     3 N1   N3   N20
CONECT      C9     3 O11  C10  C8
CONECT      C12    3 O11  C15  C19
CONECT      C14    4 N7   H14 H14A H14B
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C15    3 C12  C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      O13    1 C8
CONECT      C8     3 C9   O13  N7
CONECT      C19    3 C12  C18  H19
CONECT      N1     2 C4   C2
CONECT      N7     3 C6   C14  C8
CONECT      N3     2 C6   C2
CONECT      N20    3 C2   C21 HN20
CONECT      C21    4 C22  N20  C26  H21
CONECT      C26    4 C21  C25  H26 H26A
CONECT      C25    4 C26  O24  H25 H25A
CONECT      O24    2 C25  C23
CONECT      C23    4 C22  O24  H23 H23A
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    FLZ             46
HETNAM     FLZ 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyr
HETNAM   2 FLZ ido[2,3-d]pyrimidin-7(8H)-one
FORMUL      FLZ    C19 H20 N4 O3

RESIDUE   FM0     32
CONECT      OAA    1 CAP
CONECT      OAB    2 PAR HOAB
CONECT      OAC    2 PAS HOAC
CONECT      OAD    2 CAP HOAD
CONECT      OAE    2 CAQ HOAE
CONECT      OAF    2 PAR HOAF
CONECT      OAG    1 PAR
CONECT      OAH    1 PAS
CONECT      FAI    1 CAJ
CONECT      CAJ    4 FAI  CAQ  HAJ HAJA
CONECT      CAK    4 CAL  OAN  HAK HAKA
CONECT      CAL    4 CAK  CAQ  HAL HALA
CONECT      CAM    4 CAP  CAQ  HAM HAMA
CONECT      OAN    2 CAK  PAS
CONECT      OAO    2 PAR  PAS
CONECT      CAP    3 OAA  OAD  CAM
CONECT      CAQ    4 OAE  CAJ  CAL  CAM
CONECT      PAR    4 OAB  OAF  OAG  OAO
CONECT      PAS    4 OAC  OAH  OAN  OAO
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
xxCONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    FM0             32
HETSYN     FM0 6-fluoromevalonate 5-diphosphate
HETNAM     FM0 (3R)-3-(fluoromethyl)-3-hydroxy-5-{[(S)-hydroxy(phospho
HETNAM   2 FM0 nooxy)phosphoryl]oxy}pentanoic acid
FORMUL      FM0    C6 H13 F1 O10 P2

RESIDUE   FM1     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C66 HN61
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C66    4 N6  H661 H662 H663
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H663    1 C66
END   
HET    FM1             35
HETSYN     FM1 N7-METHYL-FORMYCIN A
HETNAM     FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRI
HETNAM   2 FM1 MIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM1    C11 H15 N5 O4

RESIDUE   FM2     36
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C11    4 N1  H111 H112 H113
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    FM2             36
HETSYN     FM2 6-METHYL-FORMYCIN A
HETNAM     FM2 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5
HETNAM   2 FM2 -HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM2    C11 H16 N5 O4 1+

RESIDUE   FM4     20
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      C1     4 O    P    C2   H1
CONECT      C2     4 O    C1   C3   H2
CONECT      O2     1 P2
CONECT      P2     4 O2   O3   O4   O2P
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 P2   HO3
CONECT      O4     2 P2   HO4
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P    P2
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
xxCONECT     HO1P    1 O1P
END   
HET    FM4             20
HETNAM     FM4 [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic a
HETNAM   2 FM4 cid
FORMUL      FM4    C3 H8 O7 P2

RESIDUE   FM5     34
CONECT      CL2    1 C9
CONECT      C9     3 CL2  C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C8     3 C9   CL1  C7
CONECT      CL1    1 C8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   C4
CONECT      C4     4 C6   PA1  C3   H4
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  HP1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    1 PA1
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2   O2   C1
CONECT      O2     2 N1  HO2C
CONECT      C1     3 N1   O1   C5
CONECT      O1     1 C1
CONECT      C5     4 C1  H51C H52C H53C
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     HO2C    1 O2
END   
HET    FM5             34
HETNAM     FM5 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOS
HETNAM   2 FM5 PHONIC ACID
FORMUL      FM5    C11 H14 Cl2 N1 O5 P1

RESIDUE   FM6     41
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   CL2  C10
CONECT      CL2    1 C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  C4
CONECT      C4     4 C6   PA1  C3   H4
CONECT      PA1    4 C4   OP1  OP3  OP2
CONECT      OP1    2 PA1  HP1
CONECT      OP3    2 PA1  HP3
CONECT      OP2    1 PA1
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2   O2   C1
CONECT      O2     2 N1   H2O
CONECT      C1     3 N1   O1   C12
CONECT      O1     1 C1
CONECT      C12    3 C1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
xxCONECT      HP1    1 OP1
xxCONECT      HP3    1 OP3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H2O    1 O2
END   
HET    FM6             41
HETSYN     FM6 [3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl
HETSYN   2 FM6 ]phosphonic acid
HETNAM     FM6 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl
HETNAM   2 FM6 )amino]propyl]phosphonic acid
FORMUL      FM6    C16 H16 Cl2 N1 O5 P1

RESIDUE   FM7     56
CONECT      F1     1 C30
CONECT      C3     4 C2   C1  H31C H32C
CONECT      C30    4 F1   F2   F3   C20
CONECT      F2     1 C30
CONECT      F3     1 C30
CONECT      C20    3 C30  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  N2
CONECT      N2     3 C18  C13  H2
CONECT      C13    3 N2   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  C4
CONECT      C4     3 C12  O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   O2   C2
CONECT      O2     2 N1   HA
CONECT      C2     4 C3   N1  H21C H22C
CONECT      C1     4 C3   PA1  C6   H1
CONECT      PA1    4 C1   OP3  OP2  OP1
CONECT      OP3    2 PA1  HP3
CONECT      OP2    1 PA1
CONECT      OP1    2 PA1  HP1
CONECT      C6     3 C1   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  CL2  C8
CONECT      CL2    1 C9
CONECT      C8     3 C9   CL1  C7
CONECT      CL1    1 C8
CONECT      C7     3 C6   C8   H7
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H2     1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HA     1 O2
xxCONECT      HP3    1 OP3
xxCONECT      HP1    1 OP1
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H10    1 C10
END   
HET    FM7             56
HETNAM     FM7 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(triflu
HETNAM   2 FM7 oromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]pho
HETNAM   3 FM7 sphonic acid
FORMUL      FM7    C23 H20 Cl2 F3 N2 O5 P1

RESIDUE   FM8     50
CONECT      C1     3 N1   O1   C12
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      CL1    1 C8
CONECT      C2     4 N1   C3   H2   H2A
CONECT      N2     3 N3   C18  C20
CONECT      O2     2 N1   HO2
CONECT      CL2    1 C9
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 N2   C19
CONECT      C4     4 C3   C6   PA1  H4
CONECT      N4     2 C19  C20
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 CL1  C7   C9
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 N2   C13  H18 H18A
CONECT      C19    3 N3   N4   H19
CONECT      C20    3 N2   N4   H20
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    1 PA1
CONECT      OP2    2 PA1 HOP2
CONECT      OP3    2 PA1 HOP3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    FM8             50
HETNAM     FM8 [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-tri
HETNAM   2 FM8 azol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
FORMUL      FM8    C19 H19 Cl2 N4 O5 P1

RESIDUE   FM9     44
CONECT      C1     3 N1   N2   H1
CONECT      N1     2 C1   C4
CONECT      S1     2 C6   C7
CONECT      O1     1 C8
CONECT      F1     1 C13
CONECT      C10    3 C11  C15  C8
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 F1   C12  C14
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C10  C14  H5
CONECT      C16    4 C17  C18  N5   H6
CONECT      C17    4 C16  H7   H8   H9
CONECT      C18    4 C16  H10  H11  H12
CONECT      C2     3 N2   C3   C5
CONECT      N2     2 C1   C2
CONECT      C3     3 C2   C4   H13
CONECT      N3     2 C5   C7
CONECT      C4     3 N1   C3   N5
CONECT      N4     3 C7   C8   C9
CONECT      N5     3 C16  C4   H14
CONECT      C5     3 C2   N3   C6
CONECT      C6     3 S1   C5   H15
CONECT      C7     3 S1   N3   N4
CONECT      C8     3 O1   C10  N4
CONECT      C9     4 N4   H16  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C3
CONECT      H14    1 N5
CONECT      H15    1 C6
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C9
END   
HET    FM9             44
HETNAM     FM9 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4
HETNAM   2 FM9 -yl]-1,3-thiazol-2-yl}benzamide
FORMUL      FM9    C18 H18 F1 N5 O1 S1

RESIDUE   FMA     94
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   C3'
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1B
CONECT      C10    3 N1   C4A  N10
CONECT      C1B    4 N10  C2B H1'1 H1'2
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B HO2'
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3'    2 C3B HO3'
CONECT      C4B    4 C3B  O4'  C5B  H4'
CONECT      O4'    2 C4B HO4'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1'    3 O1'  O2'  C2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2A
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C6   C2'  C4'  H3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6'  H5B  H5D
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C11 H9'1 H9'2
CONECT      C11    4 C9'  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN3    1 N3
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1B
CONECT     H1'2    1 C1B
CONECT      H2'    1 C2B
CONECT     HO2'    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4B
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO2A    1 O2'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    FMA             94
HETNAM     FMA 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE
FORMUL      FMA    C31 H47 N4 O11 P1

RESIDUE   FMB     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    FMB             31
HETNAM     FMB FORMYCIN B
FORMUL      FMB    C10 H12 N4 O5

RESIDUE   FMC     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO5'    1 O5'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    FMC             32
HETNAM     FMC (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-a
HETNAM   2 FMC nhydro-D-ribitol
FORMUL      FMC    C10 H13 N5 O4

RESIDUE   FMD     48
CONECT      F17    1 C1
CONECT      C1     3 F17  C2   C6
CONECT      C2     3 C1   C18  C3
CONECT      C18    2 C2   C19
CONECT      C19    2 C18  C20
CONECT      C20    4 C19  O27  C23  H20
CONECT      O27    2 C20  H27
CONECT      C23    4 C20  N28  C24  H23
CONECT      N28    3 C23 H281 H282
CONECT      C24    4 C23  O26  C25  H24
CONECT      O26    2 C24  H26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N9   C5
CONECT      N9     3 C4   C8   HN9
CONECT      C8     3 N9   O10  C7
CONECT      O10    1 C8
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C3   C8   C11
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  O21  C14
CONECT      O21    2 C13  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C12  C15  H16
CONECT      H20    1 C20
CONECT      H27    1 O27
CONECT      H23    1 C23
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN9    1 N9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H11    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
END   
HET    FMD             48
HETNAM     FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUOR
HETNAM   2 FMD O-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3
HETNAM   3 FMD -DIHYDRO-INDOL-2-ONE
FORMUL      FMD    C20 H20 F1 N3 O4

RESIDUE   FME     22
CONECT      N      3 CN   CA   H
CONECT      CN     3 N    O1   HCN
CONECT      O1     1 CN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HCN    1 CN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    FME             22
HETNAM     FME N-FORMYLMETHIONINE
FORMUL      FME    C6 H11 N1 O3 S1

RESIDUE   FMF     22
CONECT      C5     4 C4   C6   O5   H5
CONECT      C2     4 F2   C3   C1   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   F1   H1
CONECT      F1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    FMF             22
HETSYN     FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE; 2-DEOXY-2-FLUOR
HETSYN   2 FMF O-ALPHA-D-MANNOSYL FLUORIDE; 2-deoxy-2-fluoro-beta-D-ma
HETSYN   3 FMF nnosyl fluoride; 2-deoxy-2-fluoro-D-mannosyl fluoride; 
HETSYN   4 FMF 2-deoxy-2-fluoro-mannosyl fluoride
HETNAM     FMF 2-deoxy-2-fluoro-beta-D-mannopyranosyl fluoride
FORMUL      FMF    C6 H10 F2 O4

RESIDUE   FMG     41
CONECT      P      4 OP2  OP1  OP3  O5'
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      F1'    1 C2'
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C2'    4 F1'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H8     1 C8
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    FMG             41
HETNAM     FMG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 FMG ofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
FORMUL      FMG    C11 H16 F1 N5 O7 P1 1+

RESIDUE   FMH     26
CONECT      C8     3 C7   C9   H1
CONECT      C5     3 C6   C4   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     3 S    H4   H5
CONECT      C2     3 N    C1   H6
CONECT      C4     3 C5   C9   C3
CONECT      O1     1 S
CONECT      S      4 N1   O1   O    C7
CONECT      O      1 S
CONECT      C7     3 C8   C6   S
CONECT      C9     3 C8   C4   H7
CONECT      C3     3 C4   SE   N
CONECT      SE     2 C3   C1
CONECT      N      2 C2   C3
CONECT      C1     3 C2   SE   C
CONECT      C      4 C1   CL   H8   H9
CONECT      CL     1 C
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C2
CONECT      H7     1 C9
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    FMH             26
HETNAM     FMH 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonami
HETNAM   2 FMH de
FORMUL      FMH    C10 H9 Cl1 N2 O2 S1 Se1

RESIDUE   FMI     80
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      C2B    4 C1B  CLB  CMB  C3B
CONECT      CLB    4 C2B HLB1 HLB2 HLB3
CONECT      CMB    4 C2B  CNB HMB1 HMB2
CONECT      CNB    4 CMB HNB1 HNB2 HNB3
CONECT      C3B    3 C4B  C2B  OAB
CONECT      OAB    1 C3B
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
CONECT     HLB1    1 CLB
CONECT     HLB2    1 CLB
CONECT     HLB3    1 CLB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HNB1    1 CNB
CONECT     HNB2    1 CNB
CONECT     HNB3    1 CNB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    FMI             80
HETNAM     FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER
FORMUL      FMI    C34 H36 Fe1 N4 O5 2+

RESIDUE   FMJ     31
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C8   C7
CONECT      C5     3 C2   N10  C11
CONECT      C6     3 C2   C12  O9
CONECT      C14    3 C8   C17  H14
CONECT      C16    3 N18  C11  H16
CONECT      N19    3 C15 HN19 HN1A
CONECT      C15    3 N19  N10  N18
CONECT      N10    2 C5   C15
CONECT      N18    2 C16  C15
CONECT      C11    3 C5   C16  H11
CONECT      C12    4 C6   H12 H12A H12B
CONECT      O9     2 C6   N4
CONECT      N4     2 C1   O9
CONECT      C8     3 C3   C14  H8
CONECT      C17    3 C14  C13  H17
CONECT      C13    3 C17  C7   H13
CONECT      C7     3 C3   C13  H7
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H7     1 C7
END   
HET    FMJ             31
HETNAM     FMJ 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
FORMUL      FMJ    C14 H12 N4 O1

RESIDUE   FMK     46
CONECT      C21    3 C20  C16  F22
CONECT      C20    3 C21  C19  H20
CONECT      C24    4 N10  H24 H24A H24B
CONECT      C18    3 C17  C19  H18
CONECT      C6     3 C8   N7   H6
CONECT      C2     4 C3   N1   C30  H2
CONECT      C3     4 C2   N25  H3   H3A
CONECT      C4     3 N1   N5   N7
CONECT      C11    3 C12  O14  N10
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C8   H13
CONECT      C16    3 C21  C17  O15
CONECT      C17    3 C18  C16  H17
CONECT      C8     3 C6   C13  C9
CONECT      C9     3 C8   N10  N5
CONECT      N1     3 C2   C4   HN1
CONECT      C19    3 C20  C18  F23
CONECT      F23    1 C19
CONECT      F22    1 C21
CONECT      O15    2 C12  C16
CONECT      O14    1 C11
CONECT      N10    3 C24  C11  C9
CONECT      N5     2 C4   C9
CONECT      N7     2 C6   C4
CONECT      C30    4 C2   H30 H30A H30B
CONECT      N25    3 C3   N29  N26
CONECT      N29    2 N25  C28
CONECT      C28    3 N29  N27  H28
CONECT      N27    2 C28  N26
CONECT      N26    2 N25  N27
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      HN1    1 N1
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
END   
HET    FMK             46
HETNAM     FMK 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2
HETNAM   2 FMK H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H
HETNAM   3 FMK )-one
FORMUL      FMK    C18 H16 F2 N8 O2

RESIDUE   FML     41
CONECT      C1     3 N2   C5   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   O10  N4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C5   N4   N7
CONECT      C9     3 C5   N8   N12
CONECT      C11    3 C20  C24  O10
CONECT      C13    4 C14  C15  N12  H13
CONECT      C14    4 C13  S16  H14 H14A
CONECT      C15    4 C13  H15 H15A H15B
CONECT      F26    1 C22
CONECT      C22    3 F26  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C11  C21  H20
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C11  C23  F25
CONECT      F25    1 C24
CONECT      O10    2 C3   C11
CONECT      N4     2 C3   C6
CONECT      N7     3 C6   N8   HN7
CONECT      N8     2 C9   N7
CONECT      N12    3 C9   C13 HN12
CONECT      S16    4 C14  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    4 S16  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      HN7    1 N7
CONECT     HN12    1 N12
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    FML             41
HETNAM     FML 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfo
HETNAM   2 FML nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
FORMUL      FML    C15 H15 F2 N5 O3 S1

RESIDUE   FMM     66
CONECT      C1     4 S2  H11A  H12  H13
CONECT      S2     4 C1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     4 S2   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C9   C12
CONECT      C14    3 C12  C15  C40
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C39
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  C39
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  C38
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C36
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  F34  C35
CONECT      F34    1 C33
CONECT      C35    3 C29  C33  H35
CONECT      C36    3 C26  CL3  C38
CONECT      CL3    1 C36
CONECT      C38    3 C23  C36  H38
CONECT      C39    3 C17  C21  C40
CONECT      C40    3 C14  C39  H40
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    FMM             66
HETNAM     FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(M
HETNAM   2 FMM ETHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLIN
HETNAM   3 FMM AMINE
FORMUL      FMM    C29 H26 Cl1 F1 N4 O4 S1

RESIDUE   FMN     52
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FMN             52
HETSYN     FMN RIBOFLAVIN MONOPHOSPHATE
HETNAM     FMN FLAVIN MONONUCLEOTIDE
FORMUL      FMN    C17 H21 N4 O9 P1

RESIDUE   FMO     43
CONECT      C1'    4 C2'  F1   O5'  H8
CONECT      C2'    4 C1'  F2   F3   C3'
CONECT      F1     1 C1'
CONECT      F2     1 C2'
CONECT      F3     1 C2'
CONECT      O1     2 C4'  C1
CONECT      C3'    4 C2'  C4'  O3'  H13
CONECT      C4'    4 O1   C3'  C5'  H14
CONECT      C5'    4 C4'  C6'  O5'  H15
CONECT      C6'    4 C5'  O6'  H16  H17
CONECT      O3'    2 C3'  H18
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H19
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O2     2 C2   H9
CONECT      O3     2 C3   H10
CONECT      O4     2 C4   H11
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H12
CONECT      H8     1 C1'
CONECT      H13    1 C3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C6'
CONECT      H17    1 C6'
CONECT      H18    1 O3'
CONECT      H19    1 O6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H9     1 O2
CONECT      H10    1 O3
CONECT      H11    1 O4
CONECT      H12    1 O6
END   
HET    FMO             43
HETSYN     FMO 1,2,2-trifluoromaltose
HETNAM     FMO 2-deoxy-2,2-difluoro-4-O-alpha-D-glucopyranosyl-alpha-D
HETNAM   2 FMO -arabino-hexopyranosyl fluoride
FORMUL      FMO    C12 H19 F3 O9

RESIDUE   FMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  C9   H1'
CONECT      C9     3 C1'  N8   C4
CONECT      N8     2 C9   N7
CONECT      N7     3 N8   C5   HN7
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    FMP             37
HETNAM     FMP FORMYCIN-5'-MONOPHOSPHATE
FORMUL      FMP    C10 H14 N5 O7 P1

RESIDUE   FMQ     26
CONECT      F12    1 C9
CONECT      C9     3 F12  C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C6   H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C6   H4
CONECT      C6     3 C7   C11  N3
CONECT      N3     3 C6   C2   N4
CONECT      C2     3 N3   C13  C1
CONECT      C13    4 C2   H5   H6   H7
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C1   H8
CONECT      C1     3 C2   C5   C14
CONECT      C14    4 C1   O15  H9   H10
CONECT      O15    2 C14  H11
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C5
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 O15
END   
HET    FMQ             26
HETNAM     FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
FORMUL      FMQ    C11 H11 F1 N2 O1

RESIDUE   FMR     10
CONECT      C4     3 C3   O4A  O4B
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1A  O1B
CONECT      O4A    1 C4
CONECT      O4B    1 C4
CONECT      O1A    1 C1
CONECT      O1B    1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    FMR             10
HETNAM     FMR FUMARATE
FORMUL      FMR    C4 H2 O4 2-

RESIDUE   FMS     10
CONECT      C      4 F1   F2   F3   S
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      F3     1 C
CONECT      S      4 C    N    O1   O2
CONECT      N      3 S    HN1  HN2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    FMS             10
HETNAM     FMS TRIFLUOROMETHANE SULFONAMIDE
FORMUL      FMS    C1 H2 F3 N1 O2 S1

RESIDUE   FMT      5
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H      1 C
CONECT      HO2    1 O2
END   
HET    FMT              5
HETNAM     FMT FORMIC ACID
FORMUL      FMT    C1 H2 O2

RESIDUE   FMU     39
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H3
CONECT      O2     1 C2
CONECT      C5     4 C5M  C6   C4   F
CONECT      C2     3 N1   N3   O2
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HB
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    HO1
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      F      1 C5
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H3P    1 O3P
xxCONECT      HO1    1 O1P
END   
HET    FMU             39
HETNAM     FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      FMU    C10 H16 F1 N2 O9 P1

RESIDUE   FMV     72
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 C20  O22  C23
CONECT      O22    2 C22  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 O22  C24  C26
CONECT      C26    4 C25  O26  C27  C28
CONECT      O26    2 C26 HO26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C26  H28 H28A H28B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    FMV             72
HETNAM     FMV (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-met
HETNAM   2 FMV hylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-
HETNAM   3 FMV diol
FORMUL      FMV    C28 H40 O4

RESIDUE   FMW     63
CONECT      C12    3 N3   C7   N4
CONECT      C13    4 C14  N4   H1   H2
CONECT      C8     3 C9   C10  C7
CONECT      C9     3 C8   N2   H3
CONECT      C10    3 C8   C11  H4
CONECT      C11    3 C10  N3   C18
CONECT      C14    4 C13  C15  C17  C16
CONECT      C15    4 C14  H5   H6   H7
CONECT      N3     2 C12  C11
CONECT      C1     3 C2   C    H8
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C3   C5   H10
CONECT      C7     3 C12  C8   N1
CONECT      N1     2 C7   C6
CONECT      N2     2 C9   C6
CONECT      C5     3 C4   C    N
CONECT      C6     3 N1   N2   N
CONECT      C23    4 C22  H11  H12  H13
CONECT      C22    4 C23  O    H14  H15
CONECT      O      2 C22  C
CONECT      C      3 C1   C5   O
CONECT      C19    3 C2   N7   N5
CONECT      N7     2 C19  N6
CONECT      N6     2 N7   C20
CONECT      C20    3 N6   N5   H16
CONECT      N5     3 C19  C20  C21
CONECT      C21    4 N5   H17  H18  H19
CONECT      N      3 C5   C6   H20
CONECT      C18    4 C11  H21  H22  H23
CONECT      N4     3 C12  C13  H24
CONECT      C17    4 C14  H25  H26  H27
CONECT      C16    4 C14  H28  H29  H30
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 N
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N4
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C16
END   
HET    FMW             63
HETNAM     FMW ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-
HETNAM   2 FMW 1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimi
HETNAM   3 FMW dine-2,8-diamine
FORMUL      FMW    C24 H30 N8 O1

RESIDUE   FMX     46
CONECT      O6     1 C6
CONECT      C6     3 O6   N2   C5
CONECT      N2     3 C6   N1   C3
CONECT      N1     3 N2   C21 HN11
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C3     3 N2   O4   O3
CONECT      O4     2 C3   C5
CONECT      O3     1 C3
CONECT      C5     4 C6   O4   C7   C8
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O14    2 C11  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT     HN11    1 N1
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    FMX             46
HETSYN     FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-OXAZOL
HETSYN   2 FMX IDINEDIONE
HETNAM     FMX FAMOXADONE
FORMUL      FMX    C22 H18 N2 O4

RESIDUE   FMY     64
CONECT      C01    3 C03  C23  H01
CONECT      C02    3 C04  C23  H02
CONECT      C03    3 C01  C26  H03
CONECT      C04    3 C02  C26  H04
CONECT      C05    3 N17  N30  H05
CONECT      C06    3 C22  C24  H06
CONECT      C07    3 C22  C25  H07
CONECT      C08    3 C24  C25  H08
CONECT      C09    4 C13  O20  H09 H09A
CONECT      C10    4 C14  O20  H10 H10A
CONECT      C11    4 C15  O21  H11 H11A
CONECT      C12    4 C16  O21  H12 H12A
CONECT      C13    4 C09  N28  H13 H13A
CONECT      C14    4 C10  N28  H14 H14A
CONECT      C15    4 C11  N29  H15 H15A
CONECT      C16    4 C12  N29  H16 H16A
CONECT      N17    2 C05  C27
CONECT      N18    2 C27  N30
CONECT      N19    2 C23  C31
CONECT      O20    2 C09  C10
CONECT      O21    2 C11  C12
CONECT      C22    3 C06  C07  F37
CONECT      C23    3 C01  C02  N19
CONECT      C24    3 C06  C08  C33
CONECT      C25    3 C07  C08  N28
CONECT      C26    3 C03  C04  N30
CONECT      C27    3 N17  N18  N29
CONECT      N28    3 C13  C14  C25
CONECT      N29    3 C15  C16  C27
CONECT      N30    3 C05  N18  C26
CONECT      C31    3 N19  N31  N32
CONECT      N31    3 C31  C35 HN31
CONECT      N32    2 C31  C33
CONECT      C33    3 C24  N32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N31  C34  H35
CONECT      F37    1 C22
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN31    1 N31
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    FMY             64
HETNAM     FMY N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(
HETNAM   2 FMY 1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)
HETNAM   3 FMY aniline
FORMUL      FMY    C26 H27 F1 N8 O2

RESIDUE   FMZ     55
CONECT      C14    4 C13  N1   C15  H14
CONECT      C6     4 C12  C16  C1   S1
CONECT      C12    4 C6   N3   C2   H12
CONECT      C13    4 C14  N3   S1   H13
CONECT      N1     3 C14  C3   HN1
CONECT      C3     3 N1   O3   CAK
CONECT      N3     3 C12  C13  HN3
CONECT      O1     2 C2   HO1
CONECT      C2     3 C12  O1   O2
CONECT      O2     1 C2
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      S1     2 C6   C13
CONECT      C15    3 C14  O4   H15
CONECT      O4     1 C15
CONECT      O3     1 C3
CONECT      CAK    4 C3   NAL  CAS  HAK
CONECT      NAL    3 CAK  NAI HNAL
CONECT      NAI    3 NAL  CAU  CAM
CONECT      CAU    4 NAI  CAV  HAU HAUA
CONECT      CAV    4 CAU  NAO  HAV HAVA
CONECT      NAO    3 CAV  CAM HNAO
CONECT      CAM    3 NAI  NAO  OAR
CONECT      OAR    1 CAM
CONECT      CAS    3 CAK  CAZ  CBA
CONECT      CAZ    3 CAS  CBC  HAZ
CONECT      CBC    3 CAZ  CBD  HBC
CONECT      CBD    3 CBC  CBB  HBD
CONECT      CBB    3 CBD  CBA  HBB
CONECT      CBA    3 CAS  CBB  HBA
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H15    1 C15
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAO    1 NAO
CONECT      HAZ    1 CAZ
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
END   
HET    FMZ             55
HETNAM     FMZ (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoim
HETNAM   2 FMZ idazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-
HETNAM   3 FMZ thiazolidine-4-carboxylic acid
FORMUL      FMZ    C19 H25 N5 O5 S1

RESIDUE   FN0     44
CONECT      C1     4 C2   C10  C11  C12
CONECT      O1     2 C6   C13
CONECT      O2     2 C7   H1
CONECT      C2     3 C1   C6   C8
CONECT      C3     4 C4   C14  C15  C16
CONECT      C4     3 C3   C8   C9
CONECT      C5     3 C6   C7   C9
CONECT      C6     3 O1   C2   C5
CONECT      C7     4 O2   C5   C13  C17
CONECT      C8     3 C2   C4   H2
CONECT      C9     3 C4   C5   H3
CONECT      C10    4 C1   H4   H5   H6
CONECT      C11    4 C1   H7   H8   H9
CONECT      C12    4 C1   H10  H11  H12
CONECT      C13    3 O1   C7   O3
CONECT      C14    4 C3   H13  H14  H15
CONECT      C15    4 C3   H16  H17  H18
CONECT      C16    4 C3   H19  H20  H21
CONECT      C17    4 C7   F1   F2   F3
CONECT      F1     1 C17
CONECT      F2     1 C17
CONECT      F3     1 C17
CONECT      O3     1 C13
CONECT      H1     1 O2
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C16
END   
HET    FN0             44
HETNAM     FN0 (3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-
HETNAM   2 FN0 benzofuran-2-one
FORMUL      FN0    C17 H21 F3 O3

RESIDUE   FN1     26
CONECT      F13    1 C4
CONECT      C4     3 F13  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C6
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   C5
CONECT      C5     3 C4   N1   H5
CONECT      C6     4 C2   C7   N2   H6
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N2   H91  H92
CONECT      N2     3 C6   C9   C10
CONECT      C10    4 N2  H103 H102 H101
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
END   
HET    FN1             26
HETSYN     FN1 3-fluoro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
HETNAM     FN1 5-fluoronicotine
FORMUL      FN1    C10 H13 F1 N2

RESIDUE   FN2     82
CONECT      C14    3 C13  N15  O18
CONECT      C13    4 C14  C12  C17  H1
CONECT      C12    4 C13  C11  H2   H3
CONECT      C11    4 C12  C19  N10  H4
CONECT      C16    4 C17  N15  H5   H6
CONECT      C17    4 C13  C16  H7   H8
CONECT      C19    4 C11  O20  SG   H9
CONECT      C23    4 C24  C38  O22  H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C25    4 C24  C26  C37  C38
CONECT      C26    4 C25  N27  H13  H14
CONECT      C28    3 N27  C1   O4
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H18
CONECT      C05    4 C04  C06  H19  H20
CONECT      C06    4 C05  C07  C08  H21
CONECT      C07    4 C06  H22  H23  H24
CONECT      C08    4 C06  H25  H26  H27
CONECT      C09    3 C04  N10  O21
CONECT      C37    4 C25  N27  H28  H29
CONECT      C38    4 C23  C25  H30  H31
CONECT      N03    3 C02  C04  H32
CONECT      N10    3 C11  C09  H33
CONECT      N15    3 C14  C16  H34
CONECT      N27    3 C26  C28  C37
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H36
CONECT      O21    1 C09
CONECT      O22    2 C23  C02
CONECT      SG     4 C19  O1   O2   O3
CONECT      H1     1 C13
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 C05
CONECT      H21    1 C06
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C08
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 N03
CONECT      H33    1 N10
CONECT      H34    1 N15
CONECT      H36    1 O20
CONECT      O1     1 SG
CONECT      O2     2 SG   H35
CONECT      O3     1 SG
CONECT      H35    1 O2
CONECT      C1     4 C28  C2   H17  H37
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H38
CONECT      C4     3 C3   C5   H39
CONECT      C5     3 C4   C6   H40
CONECT      C6     3 C5   C7   H41
CONECT      C7     3 C2   C6   H42
CONECT      H17    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C3
CONECT      H39    1 C4
CONECT      H40    1 C5
CONECT      H41    1 C6
CONECT      H42    1 C7
CONECT      O4     1 C28
END   
HET    FN2             82
HETNAM     FN2 (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]hept
HETNAM   2 FN2 an-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrr
HETNAM   3 FN2 olidin-3-yl]propane-1-sulfonic acid
FORMUL      FN2    C28 H40 N4 O9 S1

RESIDUE   FN3     53
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C21  C01  H2
CONECT      C13    4 C15  B14  N03  H3
CONECT      C15    4 C13  C16  H4   H5
CONECT      C17    4 C16  H6   H7   H8
CONECT      C21    3 N12  C22  O23
CONECT      C22    3 C21  C28  N24
CONECT      C26    3 C25  N27  H9
CONECT      C28    3 C22  N27  H10
CONECT      B14    3 C13  O19  O20
CONECT      C01    4 N12  C02  C05  H11
CONECT      C02    3 C01  N03  O04
CONECT      C05    4 C01  C06  H12  H13
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H14
CONECT      C08    3 C07  C09  H15
CONECT      C09    3 C10  C08  H16
CONECT      C11    3 C10  C06  H17
CONECT      C16    4 C15  C17  C18  H18
CONECT      C18    4 C16  H19  H20  H21
CONECT      C25    3 C26  N24  H22
CONECT      N03    3 C13  C02  H23
CONECT      N24    2 C22  C25
CONECT      N27    2 C26  C28
CONECT      O04    1 C02
CONECT      O19    2 B14  H24
CONECT      O20    2 B14  H25
CONECT      O23    1 C21
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C01
CONECT      H12    1 C05
CONECT      H13    1 C05
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C09
CONECT      H17    1 C11
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C25
CONECT      H23    1 N03
CONECT      H24    1 O19
CONECT      H25    1 O20
END   
HET    FN3             53
HETNAM     FN3 [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbony
HETNAM   2 FN3 lamino)propanoyl]amino]butyl]boronic acid
FORMUL      FN3    C19 H25 B1 N4 O4

RESIDUE   FN5     69
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2P    2 P    C10
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O1P    2 P   HO1P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      C10    4 O2P  O9   C14  H14
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO1P    1 O1P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O9     2 C10  C11
CONECT      C11    4 O9   C12  C17  H15
CONECT      C12    4 C11  C13  N41  H16
CONECT      C13    4 C12  C14  O10  H17
CONECT      C14    4 C10  C13  F1   H18
CONECT      F1     1 C14
CONECT      O10    2 C13  H19
CONECT      N41    3 C12  C15  H20
CONECT      C15    3 N41  O11  C16
CONECT      O11    1 C15
CONECT      C16    4 C15  H21  H22  H23
CONECT      C17    4 C11  C18  O14  H24
CONECT      C18    4 C17  C19  O13  H25
CONECT      C19    4 C18  O12  H26  H27
CONECT      O12    2 C19  H28
CONECT      O13    2 C18  H29
CONECT      O14    2 C17  H30
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 O10
CONECT      H20    1 N41
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 O12
CONECT      H29    1 O13
CONECT      H30    1 O14
END   
HET    FN5             69
HETNAM     FN5 CMP-3F(a)-Neu5Ac
FORMUL      FN5    C19 H30 F1 N4 O14 P1

RESIDUE   FN6     34
CONECT      N10    3 C11  C9   H1
CONECT      C11    3 N10  C7   H2
CONECT      C13    4 C14  C12  H3   H4
CONECT      C14    4 C13  C15  N18  H5
CONECT      N1     3 C2   C12  H6
CONECT      C2     4 N1   C3   C6   H8
CONECT      C3     3 C2   O4   O5
CONECT      O4     2 C3   H9
CONECT      O5     1 C3
CONECT      C6     4 C2   C7   H10  H11
CONECT      C7     3 C11  C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N10  N8   H13
CONECT      C12    4 C13  N1   H14  H15
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H16
CONECT      N18    3 C14  H17  H18
CONECT      H1     1 N10
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 N1
CONECT      H8     1 C2
CONECT      H9     1 O4
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H13    1 C9
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 O17
CONECT      H17    1 N18
CONECT      H18    1 N18
END   
HET    FN6             34
HETNAM     FN6 (2S)-2-azanyl-4-[[(2R)-3-(1H-imidazol-4-yl)-1-oxidanyl-
HETNAM   2 FN6 1-oxidanylidene-propan-2-yl]amino]butanoic acid
FORMUL      FN6    C10 H16 N4 O4

RESIDUE   FN7     23
CONECT      C02    3 C03  O01  O12
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  N06
CONECT      C05    4 C04 H052 H051 H053
CONECT      C07    3 C08  C09  N06
CONECT      C08    4 C07 H081 H083 H082
CONECT      C09    3 C07  C10 H091
CONECT      C10    3 C03  C09  C11
CONECT      C11    4 C10 H113 H111 H112
CONECT      N06    2 C04  C07
CONECT      O01    2 C02  H1
CONECT      O12    1 C02
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H053    1 C05
CONECT     H081    1 C08
CONECT     H083    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H113    1 C11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 O01
END   
HET    FN7             23
HETNAM     FN7 2,4,6-trimethylpyridine-3-carboxylic acid
FORMUL      FN7    C9 H11 N1 O2

RESIDUE   FN8     58
CONECT      N3     3 C10  O3   C14
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   O7   H3   H4
CONECT      C6     4 C7   O7   O8   H5
CONECT      C7     4 C6   C8   N2   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C10    4 N3   C9   H9   H10
CONECT      C13    4 C12  H11  H12  H13
CONECT      C84    4 N82  H14  H15  H16
CONECT      N82    3 C84  O83  C80
CONECT      O83    2 N82  H17
CONECT      C80    3 N82  O81  C2
CONECT      O81    1 C80
CONECT      C2     3 C80  C3   H18
CONECT      C3     3 C4   C2   C11
CONECT      C11    4 C3   H19  H20  H21
CONECT      O7     2 C5   C6
CONECT      O8     2 C6   H22
CONECT      N2     3 C7   C12  H23
CONECT      C12    3 C13  N2   O9
CONECT      O9     1 C12
CONECT      C9     4 C8   C10  H24  H25
CONECT      O3     2 N3   H26
CONECT      C14    3 N3   O71  C72
CONECT      O71    1 C14
CONECT      C72    4 C14  C91  H27  H28
CONECT      C91    4 C72  H29  H30  H31
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C84
CONECT      H15    1 C84
CONECT      H16    1 C84
CONECT      H17    1 O83
CONECT      H18    1 C2
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 O8
CONECT      H23    1 N2
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 O3
CONECT      H27    1 C72
CONECT      H28    1 C72
CONECT      H29    1 C91
CONECT      H30    1 C91
CONECT      H31    1 C91
END   
HET    FN8             58
HETNAM     FN8 (~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxida
HETNAM   2 FN8 nyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxida
HETNAM   3 FN8 nyl-pent-2-enamide
FORMUL      FN8    C17 H31 N3 O7

RESIDUE   FN9     51
CONECT      C13    3 C12  N14 H131
CONECT      C15    4 N14 H151 H153 H152
CONECT      C17    3 C16  N19  O18
CONECT      C20    4 N19 H201 H203 H202
CONECT      C21    3 C22  C26  C04
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C26    3 C21  C25 H261
CONECT      C01    4 N02 H013 H012 H011
CONECT      C03    4 C04  N02 H032 H031
CONECT      C04    4 C21  C03  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07  N08 H061
CONECT      C07    4 C06  N02 H071 H072
CONECT      C09    3 N08  N10  N19
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C13  C11 H121
CONECT      C16    3 C17  C11  N14
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  C26 H251
CONECT      N02    3 C01  C03  C07
CONECT      N08    3 C06  C09 H081
CONECT      N10    2 C09  C11
CONECT      N14    3 C13  C15  C16
CONECT      N19    3 C17  C20  C09
CONECT      O18    1 C17
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H121    1 C12
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H081    1 N08
END   
HET    FN9             51
HETNAM     FN9 3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-
HETNAM   2 FN9 yl]amino]pyrrolo[3,2-d]pyrimidin-4-one
FORMUL      FN9    C20 H25 N5 O1

RESIDUE   FNA     30
CONECT      C1     3 C2   C3   H1
CONECT      N1     3 C4   C9   HN1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 N1   C2   C6
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C9   C15
CONECT      C8     3 C7   C10  C14
CONECT      C9     3 N1   C7   C11
CONECT      C10    3 C8   C12 H110
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C10  C11 H112
CONECT      C13    3 C14  C16  H13
CONECT      C14    3 C8   C13  H14
CONECT      C15    3 C7   C16  H15
CONECT      C16    3 C13  C15  H16
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H110    1 C10
CONECT      H11    1 C11
CONECT     H112    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    FNA             30
HETNAM     FNA N-phenylnaphthalen-1-amine
FORMUL      FNA    C16 H13 N1

RESIDUE   FNB     52
CONECT      C2     3 N1   C5   N7
CONECT      C11    4 C30  C10  O13  H1
CONECT      C14    3 N12  N15  O16
CONECT      C17    3 C18  C22  N15
CONECT      C18    3 C17  N19  H2
CONECT      C20    3 C21  N19  N24
CONECT      C21    3 C20  C22  CL2
CONECT      C22    3 C17  C21  H3
CONECT      C26    3 C27  N25  H4
CONECT      C27    3 C26  N28  H5
CONECT      C29    4 O13  H6   H7   H8
CONECT      C30    4 C11  C31  O32  H9
CONECT      N1     3 C2   N3   C10
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   CL6
CONECT      C5     3 C2   C4   H10
CONECT      CL6    1 C4
CONECT      N7     2 C2   C8
CONECT      C8     3 N7   C9   H11
CONECT      C9     3 C8   C10  N12
CONECT      C10    3 C11  N1   C9
CONECT      N12    3 C14  C9   H12
CONECT      O13    2 C11  C29
CONECT      N15    3 C14  C17  H13
CONECT      O16    1 C14
CONECT      N19    2 C18  C20
CONECT      CL2    1 C21
CONECT      N24    3 C20  N25  N28
CONECT      N25    2 C26  N24
CONECT      N28    2 C27  N24
CONECT      C31    4 C30  H14  H15  H16
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  H17  H18  H19
CONECT      H1     1 C11
CONECT      H2     1 C18
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C30
CONECT      H10    1 C5
CONECT      H11    1 C8
CONECT      H12    1 N12
CONECT      H13    1 N15
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
END   
HET    FNB             52
HETNAM     FNB 1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyr
HETNAM   2 FNB azolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-tri
HETNAM   3 FNB azol-2-yl)pyridin-3-yl]urea
FORMUL      FNB    C19 H19 Cl2 N9 O3

RESIDUE   FNC     48
CONECT      C13    3 C12  N14 H131
CONECT      C15    3 C11  C16  N14
CONECT      C20    3 C21  C04  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C24    3 C23  C25 H241
CONECT      C01    4 N02 H012 H013 H011
CONECT      C03    4 C04  N02 H032 H031
CONECT      C04    4 C20  C03  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07  N08 H061
CONECT      C07    4 C06  N02 H071 H072
CONECT      C09    3 N08  N10  N18
CONECT      C11    3 C15  C12  N10
CONECT      C12    3 C13  C11 H121
CONECT      C16    3 C15  N18  O17
CONECT      C19    4 N18 H191 H193 H192
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C20  C24 H251
CONECT      N02    3 C01  C03  C07
CONECT      N08    3 C06  C09 H081
CONECT      N10    2 C09  C11
CONECT      N14    3 C13  C15 H141
CONECT      N18    3 C09  C16  C19
CONECT      O17    1 C16
CONECT     H131    1 C13
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H011    1 C01
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H121    1 C12
CONECT     H191    1 C19
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H081    1 N08
CONECT     H141    1 N14
END   
HET    FNC             48
HETNAM     FNC 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]a
HETNAM   2 FNC mino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
FORMUL      FNC    C19 H23 N5 O1

RESIDUE   FND     89
CONECT      C11    3 C12  C16  C6
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  O2
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  H2
CONECT      C16    3 C11  C15  H3
CONECT      O1     1 C27
CONECT      C27    3 O1   N1   C26
CONECT      N1     3 C27  C28  C19
CONECT      C28    4 N1   H4   H5   H6
CONECT      C19    3 N1   C18  C20
CONECT      C18    3 C19  N4   H7
CONECT      N4     2 C18  C17
CONECT      C26    3 C27  C25  C21
CONECT      C25    3 C26  C24  H8
CONECT      C24    3 C25  C23  H9
CONECT      C23    3 C24  C22  H10
CONECT      C22    3 C23  C21  H11
CONECT      C21    3 C26  C22  N2
CONECT      N2     3 C21  C29  C20
CONECT      C29    4 N2   C32  C7   H12
CONECT      C20    3 C19  N2   N3
CONECT      N3     2 C20  C17
CONECT      C17    3 N4   N3   N5
CONECT      N5     3 C14  C17  H13
CONECT      C2     4 C1   N6   H14  H15
CONECT      C1     4 C2   C    H16  H17
CONECT      C3     4 C4   N6   H18  H19
CONECT      C4     4 C3   C    H20  H21
CONECT      C      4 C1   C4   N7   H22
CONECT      C31    4 C32  H23  H24  H25
CONECT      C32    4 C29  C31  H26  H27
CONECT      O2     2 C13  C5
CONECT      C5     4 O2   H28  H29  H30
CONECT      C6     3 C11  O3   N6
CONECT      O3     1 C6
CONECT      N6     3 C2   C3   C6
CONECT      N7     3 C    C30  C36
CONECT      C30    4 N7   C33  H32  H33
CONECT      C33    4 C30  N8   H34  H35
CONECT      N8     3 C33  C35  C37
CONECT      C35    4 N8   C36  H37  H38
CONECT      C36    4 N7   C35  H39  H40
CONECT      C37    4 N8   H41  H42  H43
CONECT      C7     4 C29  H44  H45  H46
CONECT      H1     1 C12
CONECT      H2     1 C15
CONECT      H3     1 C16
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C18
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C29
CONECT      H13    1 N5
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C5
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H41    1 C37
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 C7
CONECT      H45    1 C7
CONECT      H46    1 C7
END   
HET    FND             89
HETNAM     FND 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpipera
HETNAM   2 FND zin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5
HETNAM   3 FND ,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FORMUL      FND    C34 H44 N8 O3

RESIDUE   FNE      9
CONECT      NI     2 FE   S4
CONECT      C1     2 FE   O1
CONECT      C2     2 FE   O2
CONECT      C3     2 FE   O3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      S4     2 NI   FE
END   
HET    FNE              9
HETNAM     FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)
HETNAM   2 FNE NICKEL(II)](FE-NI)
FORMUL      FNE    C3 Fe1 Ni1 O3 S1

RESIDUE   FNF     64
CONECT      O1F    1 C1F
CONECT      C1F    3 O1F  N3Q  H1
CONECT      N3Q    3 C1F  C3Q  H2
CONECT      C3Q    4 N3Q  C2Q  C4Q  H3
CONECT      C2Q    4 C3Q  O2Q  C1Q  H4
CONECT      O2Q    2 C2Q  H5
CONECT      C4Q    4 C3Q  O4Q  C5Q  H6
CONECT      O4Q    2 C4Q  H7
CONECT      C5Q    4 C4Q  C6Q  O5Q  H8
CONECT      C6Q    4 C5Q  H9   H10  H11
CONECT      O5Q    2 C5Q  C1Q
CONECT      C1Q    4 C2Q  O5Q  O3B  H12
CONECT      O3B    2 C1Q  PB
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H13
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H15  H16
CONECT      C4'    4 C5'  O4'  C3'  H17
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H18
CONECT      O3'    2 C3'  H19
CONECT      C2'    4 C3'  C1'  H20  H21
CONECT      C1'    4 O4'  C2'  N1   H22
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H23
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H24  H25  H26
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H27
CONECT      O4     1 C4
CONECT      H1     1 C1F
CONECT      H2     1 N3Q
CONECT      H3     1 C3Q
CONECT      H4     1 C2Q
CONECT      H5     1 O2Q
CONECT      H6     1 C4Q
CONECT      H7     1 O4Q
CONECT      H8     1 C5Q
CONECT      H9     1 C6Q
CONECT      H10    1 C6Q
CONECT      H11    1 C6Q
CONECT      H12    1 C1Q
xxCONECT      H13    1 O1B
xxCONECT      H14    1 O2A
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C2'
CONECT      H21    1 C2'
CONECT      H22    1 C1'
CONECT      H23    1 C6
CONECT      H24    1 C5M
CONECT      H25    1 C5M
CONECT      H26    1 C5M
CONECT      H27    1 N3
END   
HET    FNF             64
HETNAM     FNF (2R,3R,4S,5R,6R)-4-(formylamino)-3,5-dihydroxy-6-methyl
HETNAM   2 FNF tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-met
HETNAM   3 FNF hyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrof
HETNAM   4 FNF uran-2-yl]methyl dihydrogen diphosphate (non-preferred 
HETNAM   5 FNF name)
FORMUL      FNF    C17 H27 N3 O15 P2

RESIDUE   FNG     40
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 O1   C12  C8
CONECT      C12    3 C7   C11 H121
CONECT      C11    3 C12  C10  N16
CONECT      C10    3 C11  C9  H101
CONECT      C9     3 C10  C8   C13
CONECT      C8     3 C7   C9   H81
CONECT      N16    3 C11  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      C13    3 C9   N15  O14
CONECT      N15    3 C13 H151 H152
CONECT      O14    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H101    1 C10
CONECT      H81    1 C8
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    FNG             40
HETSYN     FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE; 
HETSYN   2 FNG 5-aminocarbonyl-3-nitrophenyl alpha-D-galactoside; 5-am
HETSYN   3 FNG inocarbonyl-3-nitrophenyl D-galactoside; 5-aminocarbony
HETSYN   4 FNG l-3-nitrophenyl galactoside
HETNAM     FNG 5-aminocarbonyl-3-nitrophenyl alpha-D-galactopyranoside
FORMUL      FNG    C13 H16 N2 O9

RESIDUE   FNH    109
CONECT      C1     3 O2   C3   N10
CONECT      O2     1 C1
CONECT      C3     4 C1   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6  H51A  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C25  H91  H92
CONECT      N10    3 C1   C11  H10
CONECT      C11    4 N10  C12  C18  H11
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C17    4 C12  C16 H171 H172
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      C18    3 C11  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C9   C24  C26
CONECT      C29    3 C21  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C37  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      O36    1 C37
CONECT      C37    3 C32  O36  C43
CONECT      O38    1 C43
CONECT      N39    3 C40  C43  H39
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    3 C40  O42  N44
CONECT      O42    1 C41
CONECT      C43    3 C37  O38  N39
CONECT      N44    3 C41  C45  H44
CONECT      C45    4 N44  C46  C52  H45
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48  H47
CONECT      C51    3 C46  C50  H51
CONECT      C48    3 C47  C49  H48
CONECT      C50    3 C51  C49  H50
CONECT      C49    3 C48  C50  H49
CONECT      C52    3 C45  O53  O54
CONECT      O53    1 C52
CONECT      O54    2 C52  H54
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H39    1 N39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H44    1 N44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H49    1 C49
CONECT      H54    1 O54
END   
HET    FNH            109
HETNAM     FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-
HETNAM   2 FNH DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBON
HETNAM   3 FNH YL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACI
HETNAM   4 FNH D
FORMUL      FNH    C41 H55 N5 O8

RESIDUE   FNI     45
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   N11
CONECT      C10    3 C8   O22  N24
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C19  O23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    1 C10
CONECT      O23    2 C18 HO23
CONECT      N24    3 C10  C25 HN24
CONECT      C25    3 N24  N26  C30
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  H27
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO23    1 O23
CONECT     HN24    1 N24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    FNI             45
HETNAM     FNI 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)f
HETNAM   2 FNI uro[2,3-c]pyridine-2-carboxamide
FORMUL      FNI    C22 H15 N5 O3

RESIDUE   FNJ     46
CONECT      CAQ    3 CAR  CAP  H1
CONECT      CAR    3 CAQ  CAS  H2
CONECT      CAS    3 CAR  OAX  CAT
CONECT      OAX    2 CAS  H3
CONECT      CAT    3 CAS  CAU  H4
CONECT      CAU    3 CAT  CAP  H5
CONECT      CAP    3 CAQ  CAU  CAI
CONECT      CAI    4 CAP  CAV  CAH  H6
CONECT      CAV    4 CAI  CAW  H7   H8
CONECT      CAW    4 CAV  H9   H10  H11
CONECT      CAH    4 CAI  CAE  CAJ  H12
CONECT      CAE    3 CAH  CAD  CAF
CONECT      CAD    3 CAE  CAC  H13
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAB    3 CAC  OAG  CAA
CONECT      OAG    2 CAB  H15
CONECT      CAA    3 CAB  CAF  H16
CONECT      CAF    3 CAE  CAA  H17
CONECT      CAJ    3 CAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H18
CONECT      CAL    3 CAK  CAM  H19
CONECT      CAM    3 CAL  CAN  H20
CONECT      CAN    3 CAM  CAO  H21
CONECT      CAO    3 CAJ  CAN  H22
CONECT      H1     1 CAQ
CONECT      H2     1 CAR
CONECT      H3     1 OAX
CONECT      H4     1 CAT
CONECT      H5     1 CAU
CONECT      H6     1 CAI
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAW
CONECT      H12    1 CAH
CONECT      H13    1 CAD
CONECT      H14    1 CAC
CONECT      H15    1 OAG
CONECT      H16    1 CAA
CONECT      H17    1 CAF
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 CAN
CONECT      H22    1 CAO
END   
HET    FNJ             46
HETNAM     FNJ 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
FORMUL      FNJ    C22 H22 O2

RESIDUE   FNK    102
CONECT      O      1 CA
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     3 CA   C4X  C5X
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      CA     3 O    N5   CB
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4X
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  HO1A
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    3 C4   N5   C10
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    FNK            102
HETNAM     FNK [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FNK etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5
HETNAM   3 FNK -(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g
HETNAM   4 FNK ]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen 
HETNAM   5 FNK diphosphate
FORMUL      FNK    C32 H43 N9 O16 P2

RESIDUE   FNM     39
CONECT      N1     3 N2   C21  HN1
CONECT      N2     3 N1   C3   C6
CONECT      C3     3 N2   S3   N4
CONECT      S3     2 C3   C27
CONECT      N4     2 C3   C5
CONECT      C5     4 N4   C6   C7   C8
CONECT      C6     3 N2   C5   O6
CONECT      O6     1 C6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 S3   H27 H27A H27B
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    FNM             39
HETNAM     FNM (5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamin
HETNAM   2 FNM o)-3,5-dihydro-4H-imidazol-4-one
FORMUL      FNM    C17 H17 N3 O1 S1

RESIDUE   FNN     15
CONECT      F      1 C3
CONECT      N      3 O1   O2   C4
CONECT      O      2 C1   HO
CONECT      C1     3 O    C2   C6
CONECT      O1     1 N
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 N
CONECT      C3     3 F    C2   C4
CONECT      C4     3 N    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FNN             15
HETNAM     FNN 3-fluoro-4-nitrophenol
FORMUL      FNN    C6 H4 F1 N1 O3

RESIDUE   FNO     37
CONECT      C10    3 C07  C09  O02
CONECT      C13    3 C11  C12  O04
CONECT      C15    3 C09  C18  O03
CONECT      C17    3 C20  C21  C14
CONECT      C20    4 C17  H1   H2   H3
CONECT      C21    4 C17  H4   H5   H6
CONECT      C06    4 C07  C08  O01  H7
CONECT      C07    3 C10  C06  C12
CONECT      C08    4 C06  C14  H8   H9
CONECT      C09    3 C10  C15  C11
CONECT      C11    3 C13  C09  C16
CONECT      C12    3 C13  C07  H10
CONECT      C14    3 C17  C08  H11
CONECT      C16    3 C11  C19  O05
CONECT      C18    3 C15  C19  H12
CONECT      C19    3 C16  C18  H13
CONECT      O01    2 C06  H14
CONECT      O02    1 C10
CONECT      O03    2 C15  H15
CONECT      O04    1 C13
CONECT      O05    2 C16  H16
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 O01
CONECT      H15    1 O03
CONECT      H16    1 O05
END   
HET    FNO             37
HETSYN     FNO shikonin
HETNAM     FNO 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidan
HETNAM   2 FNO yl)naphthalene-1,4-dione
FORMUL      FNO    C16 H16 O5

RESIDUE   FNP     34
CONECT      C1     4 C8   F1   F2   P1
CONECT      C2     3 C3   C11  C12
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C2   F3   F4   P2
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      F3     1 C12
CONECT      F4     1 C12
CONECT      P2     4 C12  OP4  OP5  OP6
CONECT      OP4    1 P2
CONECT      OP5    2 P2   HO5
CONECT      OP6    2 P2   HO6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H11    1 C11
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HO5    1 OP5
xxCONECT      HO6    1 OP6
END   
HET    FNP             34
HETNAM     FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUO
HETNAM   2 FNP RO-METHYL}-PHOSPHONIC ACID
FORMUL      FNP    C12 H10 F4 O6 P2

RESIDUE   FNQ     63
CONECT      C2     3 C3   C6   N1
CONECT      C17    3 C18  C16  H1
CONECT      C18    3 C17  C19  H2
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   N2   H4
CONECT      C6     3 C2   N2   N3
CONECT      C7     3 C8   N3   H5
CONECT      C1     3 N1   N    H6
CONECT      C16    3 C17  C13  C21
CONECT      C15    4 C14  N4   H7   H8
CONECT      C14    4 C15  C13  H9   H10
CONECT      C13    4 C16  C14  C12  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  N4   H14  H15
CONECT      C8     3 C7   C9   C27
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   N4   H18  H19
CONECT      O      1 C
CONECT      C      3 C3   O    N
CONECT      N2     2 C5   C6
CONECT      N1     2 C2   C1
CONECT      N      3 C1   C    H20
CONECT      N3     3 C6   C7   N6
CONECT      N6     2 N3   C27
CONECT      C27    3 C8   N6   H21
CONECT      N4     3 C15  C11  C10
CONECT      C21    3 C16  C20  H23
CONECT      C20    3 C21  C19  H24
CONECT      C19    3 C18  C20  C29
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C1
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 N
CONECT      H21    1 C27
CONECT      H23    1 C21
CONECT      H24    1 C20
CONECT      N5     2 C23  C28
CONECT      C23    3 N5   C29  H22
CONECT      C25    3 C26  C29  H25
CONECT      C26    3 C25  C28  H26
CONECT      C28    3 N5   C26  H27
CONECT      C29    3 C19  C23  C25
CONECT      H22    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C28
END   
HET    FNQ             63
HETNAM     FNQ 8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]p
HETNAM   2 FNQ yrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      FNQ    C28 H27 N7 O1

RESIDUE   FNR     54
CONECT      C9A    3 N10  C5A  C9
CONECT      N10    3 C9A  CAA  C1'
CONECT      CAA    3 N10  N1   C4A
CONECT      N1     3 CAA  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 CAA  C4   N5
CONECT      N5     3 C4A  C5A  H5
CONECT      C5A    3 C9A  N5   C6
CONECT      C6     3 C5A  C7   H7
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H4
CONECT      O3'    2 C3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H2
CONECT      O4'    2 C4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      HN1    1 N1
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H7     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H6     1 C2'
CONECT      H2'    1 O2'
CONECT      H4     1 C3'
CONECT      H3'    1 O3'
CONECT      H2     1 C4'
CONECT      H4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1     1 O1P
xxCONECT      H3P    1 O3P
END   
HET    FNR             54
HETSYN     FNR TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE
HETNAM     FNR 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[
HETNAM   2 FNR G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL
FORMUL      FNR    C17 H23 N4 O9 P1

RESIDUE   FNS     56
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     3 C4A  S    C5A
CONECT      S      4 N5   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FNS             56
HETNAM     FNS N-SULFO-FLAVIN MONONUCLEOTIDE
FORMUL      FNS    C17 H21 N4 O12 P1 S1

RESIDUE   FNT     31
CONECT      C1     3 C2   C6   H1
CONECT      CL1    1 C7
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 CL1  C2   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C12
CONECT      C08    4 C15  H08 H08A H08B
CONECT      C10    3 C3   C9   O19
CONECT      C12    3 C9   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 C08  N14  C16  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HO18
CONECT      O19    2 C10 HO19
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT     HO18    1 O18
END   
HET    FNT             31
HETNAM     FNT (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]a
HETNAM   2 FNT mino}propanoic acid
FORMUL      FNT    C13 H11 Cl1 N2 O4

RESIDUE   FNU     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N2   O2
CONECT      N2     3 C2   C4   HN2
CONECT      O2     1 C2
CONECT      N3     3 C6   HN3  H14
CONECT      C4     3 N2   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   F24
CONECT      C6     3 N1   N3   C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      F24    1 C5
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H14    1 N3
END   
HET    FNU             36
HETNAM     FNU 6-amino-5-fluorouridine 5'-(dihydrogen phosphate)
FORMUL      FNU    C9 H13 F1 N3 O9 P1

RESIDUE   FNV     72
CONECT      C4     3 C5   N3   SBA
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H1
CONECT      CAA    4 CBC  H2   H3   H4
CONECT      CAG    2 CBE  NAB
CONECT      CAI    3 CAJ  CBF  H5
CONECT      CAJ    3 CAI  CBK  H6
CONECT      CAK    3 C5   CBD  H7
CONECT      CAL    3 CBE  CBH  H8
CONECT      CAM    4 CAO  CBL  H9   H10
CONECT      CAN    4 CAP  CBL  H11  H12
CONECT      CAO    4 CAM  NBN  H13  H14
CONECT      CAP    4 CAN  NBN  H15  H16
CONECT      CAQ    4 CBB  OAZ  H17  H18
CONECT      CAR    4 CBM  NAX  H19  H20
CONECT      CAS    4 CBF  NBN  H21  H22
CONECT      CAT    4 CBD  CBP  H23  H24
CONECT      CAU    4 CBM  NBO  H25  H26
CONECT      CBB    3 CAQ  NAX  OAC
CONECT      CBC    3 CAA  CBF  CBH
CONECT      CBD    3 CAK  CAT  SBA
CONECT      CBE    3 CAG  CAL  NBO
CONECT      CBF    3 CAI  CAS  CBC
CONECT      CBH    3 CAL  CBC  CBK
CONECT      CBK    3 CAJ  CBH  NBO
CONECT      CBL    4 CAM  CAN  NAY  H27
CONECT      CBM    4 CAR  CAU  OAZ  H28
CONECT      CBP    4 CAT  FAD  FAE  FAF
CONECT      FAD    1 CBP
CONECT      FAE    1 CBP
CONECT      FAF    1 CBP
CONECT      NAB    1 CAG
CONECT      NAX    3 CAR  CBB  H29
CONECT      NAY    3 C6   CBL  H30
CONECT      NBN    3 CAO  CAP  CAS
CONECT      NBO    3 CAU  CBE  CBK
CONECT      OAC    1 CBB
CONECT      OAZ    2 CAQ  CBM
CONECT      SBA    2 C4   CBD
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAI
CONECT      H6     1 CAJ
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAS
CONECT      H22    1 CAS
CONECT      H23    1 CAT
CONECT      H24    1 CAT
CONECT      H25    1 CAU
CONECT      H26    1 CAU
CONECT      H27    1 CBL
CONECT      H28    1 CBM
CONECT      H29    1 NAX
CONECT      H30    1 NAY
END   
HET    FNV             72
HETNAM     FNV 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6
HETNAM   2 FNV -(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amin
HETNAM   3 FNV o}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
FORMUL      FNV    C29 H30 F3 N7 O2 S1

RESIDUE   FNW     25
CONECT      C01    3 C09  C18  N02
CONECT      C05    3 C06  C08  N04
CONECT      C06    4 C05  O07  H1   H2
CONECT      C08    3 C05  N02  H3
CONECT      C09    3 C01  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C13 CL12
CONECT      C13    3 C11  C14  C18
CONECT      C14    4 C13  F15  F16  F17
CONECT      C18    3 C01  C13 CL19
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      N02    3 C01  C08  N03
CONECT      N03    2 N02  N04
CONECT      N04    2 C05  N03
CONECT      O07    2 C06  H6
CONECT     CL12    1 C11
CONECT     CL19    1 C18
CONECT      H1     1 C06
CONECT      H2     1 C06
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 O07
END   
HET    FNW             25
HETNAM     FNW [1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3
HETNAM   2 FNW -triazol-4-yl]methanol
FORMUL      FNW    C10 H6 Cl2 F3 N3 O

RESIDUE   FNX     39
CONECT      O3     1 CP1
CONECT      CP1    3 O3   N5   H1
CONECT      N5     3 CP1  C6   C4A
CONECT      C6     4 N5   C7   C9   H2
CONECT      C7     4 C6   N8   H3   H4
CONECT      N8     3 C7   C8A  H5
CONECT      C8A    3 N8   C4A  N1
CONECT      C4A    4 N5   C8A  C4   H6
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NA2  N1
CONECT      NA2    3 C2   H7   H8
CONECT      N1     2 C8A  C2
CONECT      C9     3 C6   N10  H9
CONECT      N10    2 C9   C14
CONECT      C14    3 N10  C13  C15
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C13  C11  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C11  H13
CONECT      C11    3 C12  C16  C
CONECT      C      4 C11  H14  H15  H16
CONECT      H1     1 CP1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 N8
CONECT      H6     1 C4A
CONECT      H7     1 NA2
CONECT      H8     1 NA2
CONECT      H9     1 C9
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C
CONECT      H15    1 C
CONECT      H16    1 C
END   
HET    FNX             39
HETNAM     FNX (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-
HETNAM   2 FNX 4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde
FORMUL      FNX    C15 H16 N6 O2

RESIDUE   FNY    108
CONECT      O56    2 C01  H56
CONECT      C01    4 O56  C02 H011 H012
CONECT      C02    4 C01  O07  C03  H02
CONECT      O07    2 C02  C06
CONECT      C06    4 O07  C05  O08  H06
CONECT      C05    4 C06  O53  C04  H05
CONECT      O53    2 C05  H53
CONECT      C04    4 C05  O54  C03  H04
CONECT      O54    2 C04  H54
CONECT      C03    4 C02  C04  O55  H03
CONECT      O55    2 C03  H55
CONECT      O08    2 C06  C09
CONECT      C09    4 O08  C10  O13  C18
CONECT      C10    4 C09  C11  O17  H10
CONECT      C11    4 C10  C12  O16  H11
CONECT      C12    4 C11  O13  C14  H12
CONECT      O13    2 C09  C12
CONECT      C14    4 C12  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      O16    2 C11  H16
CONECT      O17    2 C10  H17
CONECT      C18    4 C09  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C29    4 C20  O30 H291 H292
CONECT      C20    4 O19  C29  C21  O24
CONECT      C21    4 C20  C22  O28  H21
CONECT      C22    4 C21  C23  O27  H22
CONECT      C23    4 C22  C25  O24  H23
CONECT      C25    4 C23  O26 H251 H252
CONECT      O30    2 C29  C31
CONECT      O28    2 C21  H28
CONECT      O27    2 C22  H27
CONECT      O24    2 C20  C23
CONECT      O26    2 C25  H26
CONECT      C40    4 C31  O41 H401 H402
CONECT      C31    4 O30  C40  C32  O35
CONECT      C32    4 C31  C33  O39  H32
CONECT      C33    4 C32  C34  O38  H33
CONECT      C34    4 C33  C36  O35  H34
CONECT      C36    4 C34  O37 H361 H362
CONECT      O41    2 C40  C42
CONECT      O39    2 C32  H39
CONECT      O38    2 C33  H38
CONECT      O35    2 C31  C34
CONECT      O37    2 C36  H37
CONECT      C51    4 C42  O52 H511 H512
CONECT      C42    4 O41  C51  C43  O46
CONECT      C43    4 C42  C44  O50  H43
CONECT      C44    4 C43  C45  O49  H44
CONECT      C45    4 C44  C47  O46  H45
CONECT      C47    4 C45  O48 H471 H472
CONECT      O52    2 C51  H52
CONECT      O50    2 C43  H50
CONECT      O49    2 C44  H49
CONECT      O46    2 C42  C45
CONECT      O48    2 C47  H48
CONECT      H56    1 O56
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H53    1 O53
CONECT      H04    1 C04
CONECT      H54    1 O54
CONECT      H03    1 C03
CONECT      H55    1 O55
CONECT      H10    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H17    1 O17
CONECT      H12    1 C12
CONECT      H16    1 O16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H27    1 O27
CONECT      H26    1 O26
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H39    1 O39
CONECT      H38    1 O38
CONECT      H37    1 O37
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H52    1 O52
CONECT      H50    1 O50
CONECT      H49    1 O49
CONECT      H48    1 O48
END   
HET    FNY            108
HETNAM     FNY 1-FRUCTOFURANOSYL-D-NYSTOSE
FORMUL      FNY    C30 H52 O26

RESIDUE   FNZ     39
CONECT      C1     4 C2   C10  N2   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    2 C13  N1
CONECT      C17    3 N3   N4   H17
CONECT      C18    3 N2   N4   H18
CONECT      O2     2 C2   HA
CONECT      F7     1 C7
CONECT      N1     1 C16
CONECT      N2     3 C1   C18  N3
CONECT      N3     2 C17  N2
CONECT      N4     2 C17  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HA     1 O2
END   
HET    FNZ             39
HETNAM     FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRI
HETNAM   2 FNZ AZOL-1-YL)PROPYL]BENZONITRILE
FORMUL      FNZ    C18 H15 F1 N4 O1

RESIDUE   FO0     46
CONECT      C10    3 C11  N03  N06
CONECT      C13    3 C11  N04  O02
CONECT      C15    3 C14  C16  C19
CONECT      C17    3 C16  C18  H1
CONECT      C20    4 C14  H2   H3   H4
CONECT      C01    3 C02  C05  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  N01  N02
CONECT      C05    3 C01  N01  H7
CONECT      C06    3 C07  N02  N03
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  N01  O01
CONECT      C09    4 C03  H8   H9   H10
CONECT      C11    3 C10  C13  C12
CONECT      C12    3 C07  C11  H11
CONECT      C14    4 C15  C20  N04  H12
CONECT      C16    3 C15  C17  H13
CONECT      C18    3 C17  N05  H14
CONECT      C19    3 C15  N05  H15
CONECT      N01    3 C04  C05  C08
CONECT      N02    2 C04  C06
CONECT      N03    2 C10  C06
CONECT      N04    3 C13  C14  H17
CONECT      N05    2 C18  C19
CONECT      N06    3 C10  H18  H19
CONECT      O01    1 C08
CONECT      O02    1 C13
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C05
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H17    1 N04
CONECT      H18    1 N06
CONECT      H19    1 N06
END   
HET    FO0             46
HETNAM     FO0 6-azanyl-11-methyl-2-oxidanylidene-N-[(1S)-1-pyridin-3-
HETNAM   2 FO0 ylethyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3
HETNAM   3 FO0 ,5,7,9,11,13-hexaene-5-carboxamide
FORMUL      FO0    C20 H18 N6 O2

RESIDUE   FO1     43
CONECT      N1     2 C1   C13
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   HN3
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C9   HC7
CONECT      C9     3 C7   O10  C11
CONECT      O10    2 C9  HC82
CONECT      C11    3 C9   C12  HC9
CONECT      C12    3 C5   C11  N3
CONECT      N3     3 C12  C13  C14
CONECT      C13    3 N1   C3   N3
CONECT      C14    4 N3   C15 HC11 HC12
CONECT      C15    4 C14  O3   C16 HC2'
CONECT      O3     2 C15 HO2'
CONECT      C16    4 C15  O4   C17 HC3'
CONECT      O4     2 C16 HO3'
CONECT      C17    4 C16  O5   C18 HC4'
CONECT      O5     2 C17 HO4'
CONECT      C18    4 C17  O6  HC51 HC52
CONECT      O6     2 C18 HO5'
CONECT      HN3    1 N2
CONECT      HC6    1 C6
CONECT     HC82    1 O10
CONECT      HC9    1 C11
CONECT     HC11    1 C14
CONECT     HC12    1 C14
CONECT     HC2'    1 C15
CONECT     HO2'    1 O3
CONECT     HC3'    1 C16
CONECT     HO3'    1 O4
CONECT     HC4'    1 C17
CONECT     HO4'    1 O5
CONECT     HC51    1 C18
CONECT     HC52    1 C18
CONECT     HO5'    1 O6
CONECT      H21    1 C4
CONECT      HC7    1 C7
END   
HET    FO1             43
HETSYN     FO1 7,8-didemethyl-8-hydroxy-5-deazariboflavin
HETNAM     FO1 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-
HETNAM   2 FO1 b]quinolin-10(2H)-yl)-D-ribitol
FORMUL      FO1    C16 H17 N3 O7

RESIDUE   FO2     41
CONECT      C1     3 C    N    H1
CONECT      N1     3 C5   C6   H2
CONECT      C2     3 C3   N3   N
CONECT      N2     2 C3   C6
CONECT      C3     3 C2   N2   C4
CONECT      N3     3 C2   N4   C9
CONECT      C4     3 C3   C5   C
CONECT      N4     2 N3   C7
CONECT      C5     3 N1   C4   O
CONECT      C6     3 N1   N2   H3
CONECT      C7     3 N4   C8   H4
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N3   C8   H5
CONECT      C10    4 C8   C11  C14  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      O      1 C5
CONECT      C      3 C1   C4   H9
CONECT      N      2 C1   C2
CONECT      C14    4 C10  C13  H10  H11
CONECT      C13    4 C14  N5   H12  H13
CONECT      N5     3 C13  C15  C12
CONECT      C15    4 N5   H15  H16  H17
CONECT      C12    4 C11  N5   H18  H19
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C12
CONECT      H19    1 C12
END   
HET    FO2             41
HETNAM     FO2 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido
HETNAM   2 FO2 [3,4-d]pyrimidin-4-one
FORMUL      FO2    C16 H18 N6 O1

RESIDUE   FO4    150
CONECT      O1     1 C17
CONECT      N      3 C16  C17  H1
CONECT      C1     3 C    C2   H2
CONECT      O5     1 P
CONECT      P      4 O5   O3   O4   O2
CONECT      O3     2 P    H4
CONECT      O4     2 P    C42
CONECT      C42    4 O4   C43  H5   H6
CONECT      C43    4 C42  N1   H7   H8
CONECT      N1     4 C43  C46  C45  C44
CONECT      C46    4 N1   H9   H10  H11
CONECT      C45    4 N1   H12  H13  H14
CONECT      C44    4 N1   H15  H16  H17
CONECT      O2     2 P    C41
CONECT      C41    4 O2   C16  H18  H19
CONECT      C16    4 N    C41  C    H20
CONECT      C      4 C1   C16  O    H21
CONECT      O      2 C    H22
CONECT      C2     3 C1   C3   H23
CONECT      C3     4 C2   C4   H25  H26
CONECT      C4     4 C3   C5   H27  H28
CONECT      C5     4 C4   C6   H29  H30
CONECT      C6     4 C5   C7   H31  H32
CONECT      C7     4 C6   C8   H33  H34
CONECT      C8     4 C7   C9   H35  H36
CONECT      C9     4 C8   C10  H37  H38
CONECT      C10    4 C9   C11  H39  H40
CONECT      C11    4 C10  C12  H41  H42
CONECT      C12    4 C11  C13  H43  H44
CONECT      C13    4 C12  C14  H45  H46
CONECT      C14    4 C13  C15  H47  H48
CONECT      C15    4 C14  H49  H50  H51
CONECT      C17    3 O1   N    C18
CONECT      C18    4 C17  C19  H52  H53
CONECT      C19    4 C18  C20  H54  H55
CONECT      C20    4 C19  C21  H56  H57
CONECT      C21    4 C20  C22  H58  H59
CONECT      C22    4 C21  C23  H60  H61
CONECT      C23    4 C22  C24  H62  H63
CONECT      C24    4 C23  C25  H64  H65
CONECT      C25    4 C24  C26  H66  H67
CONECT      C26    4 C25  C27  H68  H69
CONECT      C27    4 C26  C28  H70  H71
CONECT      C28    4 C27  C29  H72  H73
CONECT      C29    4 C28  C30  H74  H75
CONECT      C30    4 C29  C31  H76  H77
CONECT      C31    3 C30  C32  H78
CONECT      C32    3 C31  C33  H79
CONECT      C33    4 C32  C34  H80  H81
CONECT      C34    4 C33  C35  H82  H83
CONECT      C35    4 C34  C36  H84  H85
CONECT      C36    4 C35  C37  H86  H87
CONECT      C37    4 C36  C38  H88  H89
CONECT      C38    4 C37  C39  H90  H91
CONECT      C39    4 C38  C40  H92  H93
CONECT      C40    4 C39  H94  H95  H96
CONECT      H1     1 N
CONECT      H2     1 C1
xxCONECT      H4     1 O3
CONECT      H5     1 C42
CONECT      H6     1 C42
CONECT      H7     1 C43
CONECT      H8     1 C43
CONECT      H9     1 C46
CONECT      H10    1 C46
CONECT      H11    1 C46
CONECT      H12    1 C45
CONECT      H13    1 C45
CONECT      H14    1 C45
CONECT      H15    1 C44
CONECT      H16    1 C44
CONECT      H17    1 C44
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H20    1 C16
CONECT      H21    1 C
CONECT      H22    1 O
CONECT      H23    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C5
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H38    1 C9
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C11
CONECT      H42    1 C11
CONECT      H43    1 C12
CONECT      H44    1 C12
CONECT      H45    1 C13
CONECT      H46    1 C13
CONECT      H47    1 C14
CONECT      H48    1 C14
CONECT      H49    1 C15
CONECT      H50    1 C15
CONECT      H51    1 C15
CONECT      H52    1 C18
CONECT      H53    1 C18
CONECT      H54    1 C19
CONECT      H55    1 C19
CONECT      H56    1 C20
CONECT      H57    1 C20
CONECT      H58    1 C21
CONECT      H59    1 C21
CONECT      H60    1 C22
CONECT      H61    1 C22
CONECT      H62    1 C23
CONECT      H63    1 C23
CONECT      H64    1 C24
CONECT      H65    1 C24
CONECT      H66    1 C25
CONECT      H67    1 C25
CONECT      H68    1 C26
CONECT      H69    1 C26
CONECT      H70    1 C27
CONECT      H71    1 C27
CONECT      H72    1 C28
CONECT      H73    1 C28
CONECT      H74    1 C29
CONECT      H75    1 C29
CONECT      H76    1 C30
CONECT      H77    1 C30
CONECT      H78    1 C31
CONECT      H79    1 C32
CONECT      H80    1 C33
CONECT      H81    1 C33
CONECT      H82    1 C34
CONECT      H83    1 C34
CONECT      H84    1 C35
CONECT      H85    1 C35
CONECT      H86    1 C36
CONECT      H87    1 C36
CONECT      H88    1 C37
CONECT      H89    1 C37
CONECT      H90    1 C38
CONECT      H91    1 C38
CONECT      H92    1 C39
CONECT      H93    1 C39
CONECT      H94    1 C40
CONECT      H95    1 C40
CONECT      H96    1 C40
END   
HET    FO4            150
HETNAM     FO4 sphingomyelin 
FORMUL      FO4    C47 H94 N2 O6 P1

RESIDUE   FO5     35
CONECT      C      3 O    C1   N1
CONECT      N      1 C2
CONECT      O      1 C
CONECT      S      2 C10  C13
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C    C3   C7
CONECT      O1     2 N2   C8
CONECT      C2     2 N    C1
CONECT      N2     2 O1   C9
CONECT      C3     4 N1   C4   H3   H3A
CONECT      N3     2 C8   C9
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C8   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     3 O1   N3   C5
CONECT      C9     3 N2   N3   C10
CONECT      C10    3 S    C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 S    C12  H13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    FO5             35
HETNAM     FO5 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pipe
HETNAM   2 FO5 ridin-1-yl}propanenitrile
FORMUL      FO5    C14 H14 N4 O2 S1

RESIDUE   FO7     33
CONECT      BR1    1 C3
CONECT      C3     3 BR1  C2   C4
CONECT      C2     3 C3   C14  C1
CONECT      C14    4 C2   O4   H1   H2
CONECT      O4     2 C14  H3
CONECT      C4     3 C3   O3   C5
CONECT      O3     2 C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C10    3 C11  C9   H4
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  F3   C8
CONECT      F3     1 C13
CONECT      C8     3 C9   C13  H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C1     3 C2   C6   S1
CONECT      S1     4 C1   O1   O2   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     4 S1   F1   F2   H11
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 O4
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C8
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H11    1 C7
END   
HET    FO7             33
HETNAM     FO7 {2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethy
HETNAM   2 FO7 l)sulfonyl]phenyl}methanol
FORMUL      FO7    C14 H9 Br1 Cl1 F3 O4 S1

RESIDUE   FO8     73
CONECT      C15    4 N4   C14  H1   H2
CONECT      C17    3 C16  C18  H3
CONECT      O      1 C
CONECT      C      3 O    C3   N
CONECT      C3     3 C    C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N2   H5
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C2   N3
CONECT      C2     3 C3   C6   N1
CONECT      N1     2 C2   C1
CONECT      C1     3 N1   N    H6
CONECT      N      3 C    C1   H7
CONECT      N3     3 C6   N6   C7
CONECT      N6     2 N3   C28
CONECT      C28    3 N6   C8   H8
CONECT      C8     3 C28  C7   C9
CONECT      C7     3 N3   C8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   N4   H12  H13
CONECT      N4     3 C15  C10  C11
CONECT      C14    4 C15  C13  H15  H16
CONECT      C13    4 C14  C12  C16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C11    4 N4   C12  H20  H21
CONECT      C16    3 C17  C13  C27
CONECT      C27    3 C16  C26  H22
CONECT      C26    3 C27  C19  H23
CONECT      C19    3 C26  C18  C20
CONECT      C18    3 C17  C19  H25
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C1
CONECT      H7     1 N
CONECT      H8     1 C28
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C27
CONECT      H23    1 C26
CONECT      H25    1 C18
CONECT      C20    4 C19  C21  H14  H24
CONECT      C21    4 C20  N5   H26  H27
CONECT      N5     3 C21  C24  C29
CONECT      C23    4 C24  O1   H28  H29
CONECT      C24    4 N5   C23  H30  H31
CONECT      C29    4 N5   C30  H32  H33
CONECT      C30    4 C29  O1   H34  H35
CONECT      O1     2 C23  C30
CONECT      H14    1 C20
CONECT      H24    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
END   
HET    FO8             73
HETNAM     FO8 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1
HETNAM   2 FO8 -yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-
HETNAM   3 FO8 one
FORMUL      FO8    C29 H35 N7 O2

RESIDUE   FO9     37
CONECT      C1     4 C2   C    H1   H2
CONECT      C2     4 C1   S    H3   H4
CONECT      N2     3 C7   H5   H17
CONECT      O1     1 S2
CONECT      S2     4 O1   O    N6   N5
CONECT      O      1 S2
CONECT      N6     3 S2   H6   H7
CONECT      N5     2 S2   C
CONECT      C      3 C1   N5   N
CONECT      N      3 C    H9   H8
CONECT      S      2 C2   C3
CONECT      C3     4 S    C4   H10  H11
CONECT      C4     3 C3   N4   C5
CONECT      N4     2 C4   C6
CONECT      C6     3 N4   S1   N1
CONECT      S1     3 C6   C5   H12
CONECT      C5     4 C4   S1   H13  H18
CONECT      N1     2 C6   C7
CONECT      C7     3 N2   N1   N3
CONECT      N3     3 C7   H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 N6
CONECT      H7     1 N6
CONECT      H9     1 N
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H13    1 C5
CONECT      H15    1 N3
CONECT      H16    1 N3
CONECT      H17    1 N2
CONECT      H8     1 N
CONECT      H12    1 S1
CONECT      H18    1 C5
END   
HET    FO9             37
HETNAM     FO9 famotidine
FORMUL      FO9    C8 H17 N7 O2 S3

RESIDUE   FOA     12
CONECT      C1     3 C2   O6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O8   H5
CONECT      O6     1 C1
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO7    1 O7
END   
HET    FOA             12
HETNAM     FOA 2-FUROIC ACID
FORMUL      FOA    C5 H4 O3

RESIDUE   FOB     33
CONECT      CH3    4 C1   H1   H2   H3
CONECT      O2     2 N1   H4
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 CH3  N1   O1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   PA1  CG   H9
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  H10
CONECT      OP2    1 PA1
CONECT      OP3    2 PA1  H11
CONECT      CG     3 C4   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CD2    3 CG   CE2  H13
CONECT      CE1    3 CD1  NZ   H14
CONECT      CE2    3 CD2  NZ   H15
CONECT      NZ     2 CE1  CE2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
xxCONECT      H10    1 OP1
xxCONECT      H11    1 OP3
CONECT      H12    1 CD1
CONECT      H13    1 CD2
CONECT      H14    1 CE1
CONECT      H15    1 CE2
END   
HET    FOB             33
HETNAM     FOB [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p
HETNAM   2 FOB hosphonic acid
FORMUL      FOB    C10 H15 N2 O5 P1

RESIDUE   FOC     25
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    FOC             25
HETNAM     FOC FUCITOL
FORMUL      FOC    C6 H14 O5

RESIDUE   FOD     39
CONECT      C5     3 C6   N2   CG
CONECT      C6     3 C5   N4   H1
CONECT      C7     4 C8   C12  N4   H12
CONECT      C8     4 C7   C9   H3   H4
CONECT      N2     2 C5   N3
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   C11  O2   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C7   C11  H10  H11
CONECT      N3     2 N2   N4
CONECT      N4     3 C6   C7   N3
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 C5   CB   HG1  HG2
CONECT      O2     2 C10  H21
CONECT      C      3 CA   OXT  O
CONECT      H1     1 C6
CONECT      H12    1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H21    1 O2
CONECT      O      1 C
CONECT      HXT    1 OXT
END   
HET    FOD             39
HETNAM     FOD (2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-
HETNAM   2 FOD triazol-4-yl]butanoic acid
FORMUL      FOD    C12 H20 N4 O3

RESIDUE   FOE     40
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2  H11A H12A
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C6   C10
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 N4   C5   C7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  F14
CONECT      F14    1 C13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HXT    1 OXT
END   
HET    FOE             40
HETNAM     FOE 2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N-
HETNAM   2 FOE ISOPROPYL-ACETAMIDE
FORMUL      FOE    C14 H19 F1 N2 O3 S1

RESIDUE   FOF     42
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     3 C2   C5   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H12  H13  H14
CONECT      C9     3 C7   C10  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H20  H21  H22
CONECT      C14    3 C12  C15  H23
CONECT      C15    4 C14  O1   H24  H25
CONECT      O1     2 C15  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 O1
END   
HET    FOF             42
HETSYN     FOF trans,trans-Farnesol
HETNAM     FOF (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
FORMUL      FOF    C15 H26 O1

RESIDUE   FOG     33
CONECT      C      3 O1   CA1  OXT
CONECT      O1     1 C
CONECT      CA1    4 C    CM   HA1  HA2
CONECT      CM     4 CA1  CH   HM   HM1
CONECT      CH     4 CM   OH   CA   HCH
CONECT      OH     2 CH   HO1
CONECT      CA     4 CH   N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA1
CONECT      HM     1 CM
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HCH    1 CH
CONECT      HO1    1 OH
CONECT      HM1    1 CM
CONECT      HA2    1 CA1
CONECT      HXT    1 OXT
END   
HET    FOG             33
HETNAM     FOG (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid
FORMUL      FOG    C12 H17 N1 O3

RESIDUE   FOH     42
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     3 C2   C5   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H12  H13  H14
CONECT      C9     3 C7   C10  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H20  H21  H22
CONECT      C14    3 C12  C15  H23
CONECT      C15    4 C14  O1   H24  H25
CONECT      O1     2 C15  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 O1
END   
HET    FOH             42
HETSYN     FOH cis,cis-Farnesol
HETNAM     FOH (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
FORMUL      FOH    C15 H26 O1

RESIDUE   FOI     40
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   N14
CONECT      C8     3 C7   O9   C10
CONECT      O9     2 C4   C8
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 O12  H13 H13A H13B
CONECT      N14    3 C7   C15 HN14
CONECT      C15    4 N14  C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  N24
CONECT      N24    3 C23  O25 HN24
CONECT      O25    2 N24 HO25
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN24    1 N24
CONECT     HO25    1 O25
CONECT      H15    1 C15
END   
HET    FOI             40
HETSYN     FOI (E)-methyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-y
HETSYN   2 FOI lamino)furo[2,3-c]pyridine-2-carboxylate
HETNAM     FOI methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}fu
HETNAM   2 FOI ro[2,3-c]pyridine-2-carboxylate
FORMUL      FOI    C18 H15 N3 O4

RESIDUE   FOJ     35
CONECT      N1     1 C16
CONECT      C16    2 N1   C11
CONECT      C11    3 C16  C12  C10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C14  F5   C10
CONECT      F5     1 C15
CONECT      C10    3 C11  C15  H3
CONECT      O4     2 C13  C2
CONECT      C2     3 O4   C3   C1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C8   H5
CONECT      C8     3 C4   S1   C7
CONECT      S1     4 C8   O1   O2   C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     4 S1   F2   F1   C6
CONECT      F2     1 C5
CONECT      F1     1 C5
CONECT      C7     3 C8   C6   C1
CONECT      C6     4 C5   C7   O3   H6
CONECT      O3     2 C6   H7
CONECT      C1     3 C2   C7   C9
CONECT      C9     4 C1   F3   F4   H8
CONECT      F3     1 C9
CONECT      F4     1 C9
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C10
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 O3
CONECT      H8     1 C9
END   
HET    FOJ             35
HETNAM     FOJ 3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-
HETNAM   2 FOJ dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluoro
HETNAM   3 FOJ benzonitrile
FORMUL      FOJ    C16 H8 F5 N1 O4 S1

RESIDUE   FOK     63
CONECT      C1     4 O2   C2   C10  H1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   HO3
CONECT      C7     4 C6   O4   C8   H7
CONECT      O4     2 C7   C21
CONECT      C8     4 C7   O1   C9   C17
CONECT      O1     2 C8   C13
CONECT      C9     4 C8   O6   C10  C11
CONECT      O6     2 C9   HO6
CONECT      C10    4 C1   C5   C9   C20
CONECT      C11    3 C9   O7   C12
CONECT      O7     1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O1   C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C8  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C10 H201 H202 H203
CONECT      C21    3 O4   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    FOK             63
HETNAM     FOK FORSKOLIN
FORMUL      FOK    C22 H34 O7

RESIDUE   FOL     51
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    FOL             51
HETNAM     FOL FOLIC ACID
FORMUL      FOL    C19 H19 N7 O6

RESIDUE   FOM     21
CONECT      O2     2 N1   HO2
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 N1   O1   H1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   PA1  H41  H42
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    1 PA1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    2 PA1  HP3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
END   
HET    FOM             21
HETSYN     FOM FOSMIDOMYCIN
HETNAM     FOM 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID
FORMUL      FOM    C4 H10 N1 O5 P1

RESIDUE   FON     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H61
CONECT      C7     4 C6   N8   H7  HC72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    3 N5   O3  HCP1
CONECT      O3     1 CP1
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT     HC72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
END   
HET    FON             57
HETSYN     FON [6R]-5-FORMYL-5,6,7,8-TETRAHYDROFOLATE; 6R-FOLINIC ACID
HETNAM     FON N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahy
HETNAM   2 FON dropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutam
HETNAM   3 FON ic acid
FORMUL      FON    C20 H23 N7 O7

RESIDUE   FOO     34
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      N      2 CA   H
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HA
CONECT      CB     3 CA   C7   HB
CONECT      OXT    1 C
CONECT      C7     3 C4   CB   H7
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H3     1 O3
CONECT      H7     1 C7
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT      H      1 N
CONECT      HB     1 CB
CONECT      HA     1 O
END   
HET    FOO             34
HETNAM     FOO (3E)-4-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRI
HETNAM   2 FOO DIN-4-YL}-2-IMINOBUT-3-ENOIC ACID
FORMUL      FOO    C11 H13 N2 O7 P1

RESIDUE   FOP     15
CONECT      N4     4 C5   H41  H42  H43
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      O7     2 C6   HO7
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H43    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO7    1 O7
END   
HET    FOP             15
HETSYN     FOP F-LOOP OF VITAMIN B12
HETNAM     FOP 2-HYDROXY-PROPYL-AMMONIUM
FORMUL      FOP    C3 H10 N1 O1 1+

RESIDUE   FOQ     33
CONECT      CH3    4 C1   H1   H2   H3
CONECT      O2     2 N1   H4
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 CH3  N1   O1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   PA1  CG   H9
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  H10
CONECT      OP2    1 PA1
CONECT      OP3    2 PA1  H11
CONECT      CG     3 C4   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CD2    3 CG   CE2  H13
CONECT      CE1    3 CD1  NZ   H14
CONECT      CE2    3 CD2  NZ   H15
CONECT      NZ     2 CE1  CE2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
xxCONECT      H10    1 OP1
xxCONECT      H11    1 OP3
CONECT      H12    1 CD1
CONECT      H13    1 CD2
CONECT      H14    1 CE1
CONECT      H15    1 CE2
END   
HET    FOQ             33
HETNAM     FOQ [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p
HETNAM   2 FOQ hosphonic acid
FORMUL      FOQ    C10 H15 N2 O5 P1

RESIDUE   FOR      4
CONECT      C      3 O    H1   H2
CONECT      O      1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    FOR              4
HETNAM     FOR FORMYL GROUP
FORMUL      FOR    C1 H2 O1

RESIDUE   FOS     28
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   O    H1   H2A
CONECT      O      2 C    C'
CONECT      C'     3 O    O'   N
CONECT      O'     1 C'
CONECT      N      3 C'   CM   HN
CONECT      CM     4 N    P    HM1  HM2
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FOS             28
HETNAM     FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE
FORMUL      FOS    C9 H12 N1 O5 P1

RESIDUE   FOT     15
CONECT      C2     3 O2   N3   N1
CONECT      C6     3 C5   N1   O6
CONECT      C5     3 C6   F5   C4
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      N1     3 C2   C6   HN1
CONECT      O6     1 C6
CONECT      F5     1 C5
CONECT      C4     3 C5   N3   C41
CONECT      C41    3 C4   O42  O41
CONECT      O42    1 C41
CONECT      O41    2 C41 HO41
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT     HO41    1 O41
END   
HET    FOT             15
HETSYN     FOT 5-FLUOROOROTIC ACID
HETNAM     FOT 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBO
HETNAM   2 FOT XYLIC ACID
FORMUL      FOT    C5 H3 F1 N2 O4

RESIDUE   FOU     17
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   N1   C4   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     3 N1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H4
CONECT      C3     4 N2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     4 C1   C3   F1   H7
CONECT      F1     1 C4
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 N2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
END   
HET    FOU             17
HETSYN     FOU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE
HETNAM     FOU (5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)-
HETNAM   2 FOU DIONE
FORMUL      FOU    C4 H7 F1 N2 O3

RESIDUE   FOV     32
CONECT      O4     1 N1
CONECT      N1     3 O4   O3   C3
CONECT      O3     1 N1
CONECT      C3     3 N1   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C3   N2   C5
CONECT      N2     3 C4   C11  H2
CONECT      C11    3 N2   C10  C12
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  F4   C8
CONECT      F4     1 C13
CONECT      C8     3 C9   C13  H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C2   C6   S1
CONECT      S1     4 C1   O1   O2   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     4 S1   F1   F2   F3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C8
CONECT      H6     1 C5
CONECT      H7     1 C6
END   
HET    FOV             32
HETNAM     FOV N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl
HETNAM   2 FOV )sulfonyl]aniline
FORMUL      FOV    C13 H7 Cl1 F4 N2 O4 S1

RESIDUE   FOW     58
CONECT      N6     3 C23  C24  H1
CONECT      C10    4 C11  C26  C1   C2
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  N1   H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  N2   H10
CONECT      C20    3 C21  C19  H11
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  N5   C18
CONECT      C23    3 N6   N5   H12
CONECT      C24    3 N6   C21  O
CONECT      C25    4 N1   C26  H13  H14
CONECT      O      1 C24
CONECT      C19    3 C20  N4   H15
CONECT      N4     2 C19  C18
CONECT      N5     2 C22  C23
CONECT      C18    3 C22  N4   N2
CONECT      N2     3 C16  C18  N3
CONECT      N3     2 N2   C17
CONECT      C17    3 C15  N3   H16
CONECT      C13    4 C14  N1   H17  H18
CONECT      N1     3 C12  C25  C13
CONECT      C26    4 C10  C25  H20  H21
CONECT      H1     1 N6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C19
CONECT      H16    1 C17
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      C1     4 C10  C5   H2   H3
CONECT      C2     3 C10  C4   C3
CONECT      C4     3 C2   C5   C6
CONECT      C5     4 C1   C4   H19  H22
CONECT      C3     3 C2   C9   H23
CONECT      C6     3 C4   C8   H24
CONECT      C8     3 C6   C9   H25
CONECT      C9     3 C3   C8   H26
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H19    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C3
CONECT      H24    1 C6
CONECT      H25    1 C8
CONECT      H26    1 C9
END   
HET    FOW             58
HETNAM     FOW 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yle
HETNAM   2 FOW thyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      FOW    C25 H26 N6 O1

RESIDUE   FOX     42
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C6'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   H9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H9     1 N9
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H7     1 N7
CONECT      H8     1 C8
xxCONECT     HOP3    1 O3P
END   
HET    FOX             42
HETNAM     FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYD
HETNAM   2 FOX ROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'-
HETNAM   3 FOX PHOSPHATE
FORMUL      FOX    C11 H18 N5 O7 P1

RESIDUE   FOY     37
CONECT      O2     1 C15
CONECT      C15    3 O2   N2   C16
CONECT      N2     3 C15  C8   C7
CONECT      C8     4 N2   C9   H1   H2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C9   C13  H7
CONECT      C7     3 N2   C6   H8
CONECT      C6     3 C7   C17  C5
CONECT      C17    3 C6   C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C5     3 C6   C2   C3
CONECT      C2     3 C5   C1   O1
CONECT      C1     4 C2   H11  H12  H13
CONECT      O1     2 C2   N1
CONECT      N1     2 O1   C3
CONECT      C3     3 C5   N1   C4
CONECT      C4     4 C3   H14  H15  H16
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C7
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C4
END   
HET    FOY             37
HETNAM     FOY 1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-
HETNAM   2 FOY one
FORMUL      FOY    C17 H16 N2 O2

RESIDUE   FOZ     57
CONECT      C      3 N    O    C11
CONECT      N      3 C    CA   HN
CONECT      O      1 C
CONECT      N1     3 C2   C8A  HN1
CONECT      O1     1 CT
CONECT      C2     3 N1   N3   NA2
CONECT      O2     2 CT   HO2
CONECT      N3     2 C2   C4
CONECT      O3     1 CP1
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     3 C6   C4A  CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C8A  HN8
CONECT      C9     4 C6   N10  H9   H9A
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CT     3 O1   O2   CA
CONECT      N10    3 C9   C14 HN10
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CP1    3 O3   N5   HP1
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN1    1 N1
CONECT      HN8    1 N8
CONECT      HP1    1 CP1
CONECT      HO2    1 O2
CONECT     HOE2    1 OE2
END   
HET    FOZ             57
HETNAM     FOZ N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahyd
HETNAM   2 FOZ ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
FORMUL      FOZ    C20 H23 N7 O7

RESIDUE   FP0     46
CONECT      C2     4 C3   C12  O1   H2
CONECT      C6     4 C5   C11  C7   C15
CONECT      C5     4 C6   C4   C12  C14
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C11    4 C6   C10  O1   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   C16
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C12    4 C2   C5   C13  O2
CONECT      C13    4 C12  O2   H13 H13A
CONECT      O4     1 C17
CONECT      C17    3 O4   C18  O3
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O3     2 C3   C17
CONECT      O2     2 C12  C13
CONECT      O1     2 C2   C11
CONECT      C14    4 C5   H14 H14A H14B
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C15    4 C6   O12  H15 H15A
CONECT      O12    2 C15 HO12
CONECT      C16    4 C9   H16 H16A H16B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO12    1 O12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    FP0             46
HETSYN     FP0 15-decalonectrin
HETNAM     FP0 (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl ace
HETNAM   2 FP0 tate
FORMUL      FP0    C17 H24 O5

RESIDUE   FP1     20
CONECT      O1     2 N2   H1
CONECT      N2     3 O1   C6   H2
CONECT      C6     3 N2   C5   H6
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   HA
CONECT      C1     3 C2   N1   HB
CONECT      N1     3 C5   C1   C7
CONECT      C7     4 N1  H7C1 H7C2 H7C3
CONECT      H1     1 O1
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT      HB     1 C1
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    FP1             20
HETNAM     FP1 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine
FORMUL      FP1    C7 H10 N2 O1

RESIDUE   FP2     13
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      F      1 C2
CONECT      O      2 C1   HO
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO     1 O
END   
HET    FP2             13
HETNAM     FP2 2-fluorophenol
FORMUL      FP2    C6 H5 F1 O1

RESIDUE   FP3     35
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O23
CONECT      N7     3 C4   C16  HN7
CONECT      C8     3 N9   C13  H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C8   C12  H13
CONECT      O14    2 C11  C15
CONECT      C15    3 O14  C16  C17
CONECT      C16    3 N7   C12  C15
CONECT      C17    3 C15  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C17  C21
CONECT      O23    2 C6  HO23
CONECT      CL1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO23    1 O23
END   
HET    FP3             35
HETNAM     FP3 2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]
HETNAM   2 FP3 amino}phenol
FORMUL      FP3    C17 H11 Cl1 N4 O2

RESIDUE   FP4     47
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   N16
CONECT      C10    3 C8   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C10  C14
CONECT      N16    3 C9   C17 HN16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N23
CONECT      C22    3 C17  C21  C25
CONECT      N23    3 C21  N24 HN23
CONECT      N24    2 N23  C25
CONECT      C25    3 C22  N24  C26
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  O29  H28 H28A
CONECT      O29    2 C28 HO29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO29    1 O29
CONECT     HN23    1 N23
END   
HET    FP4             47
HETNAM     FP4 3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}
HETNAM   2 FP4 -1H-indazol-3-yl)propan-1-ol
FORMUL      FP4    C21 H18 N6 O2

RESIDUE   FP5     26
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      3 C3   O1   O2
CONECT      C7     4 C5   CG  H71C H72C
CONECT      CG     3 C7   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      O1     2 B    HB1
CONECT      O2     2 B    HB2
CONECT      H4     1 N4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HB1    1 O1
CONECT      HB2    1 O2
END   
HET    FP5             26
HETNAM     FP5 PHENYLACETAMIDOMETHYL BORONIC ACID
FORMUL      FP5    C9 H12 B1 N1 O3

RESIDUE   FP6     16
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAG  HAB
CONECT      CAC    4 CAD  CAE  HAC HACA
CONECT      CAD    4 CAC  CAF  HAD HADA
CONECT      CAE    4 CAC  NAG  HAE HAEA
CONECT      CAF    4 CAD  NAG  HAF HAFA
CONECT      NAG    3 CAB  CAE  CAF
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
END   
HET    FP6             16
HETNAM     FP6 pyrrolidine-1-carbaldehyde
FORMUL      FP6    C5 H9 N1 O1

RESIDUE   FP7     44
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C    H4
CONECT      C6     4 C3   N    H5   H6
CONECT      C7     3 N    C8   H7
CONECT      C12    3 C8   C15  C13
CONECT      O      1 C11
CONECT      C11    3 O    N    C10
CONECT      N      3 C6   C7   C11
CONECT      C      3 C1   C5   C17
CONECT      C17    4 C    O2   C18  H8
CONECT      O2     2 C17  H9
CONECT      C18    4 C17  H10  H11  H12
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C10  C8   H14
CONECT      C8     3 C7   C12  C9
CONECT      C15    3 C12  C16  N1
CONECT      C16    4 C15  H15  H16  H17
CONECT      N1     2 C15  O1
CONECT      O1     2 N1   C13
CONECT      C13    3 C12  O1   C14
CONECT      C14    4 C13  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C17
CONECT      H9     1 O2
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
END   
HET    FP7             44
HETNAM     FP7 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxye
HETNAM   2 FP7 thyl]phenyl}methyl)pyridin-2(1H)-one
FORMUL      FP7    C19 H20 N2 O3

RESIDUE   FP8     82
CONECT      C14    3 C13  N15  O18
CONECT      C13    4 C14  C12  C17  H1
CONECT      C12    4 C13  C11  H2   H3
CONECT      C11    4 C12  C19  N10  H4
CONECT      C16    4 C17  N15  H5   H6
CONECT      C17    4 C13  C16  H7   H8
CONECT      C19    4 C11  O20  SG   H9
CONECT      C23    4 C24  C38  O22  H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C25    4 C24  C26  C37  C38
CONECT      C26    4 C25  N27  H13  H14
CONECT      C28    3 N27  C1   O4
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H18
CONECT      C05    4 C04  C06  H19  H20
CONECT      C06    4 C05  C07  C08  H21
CONECT      C07    4 C06  H22  H23  H24
CONECT      C08    4 C06  H25  H26  H27
CONECT      C09    3 C04  N10  O21
CONECT      C37    4 C25  N27  H28  H29
CONECT      C38    4 C23  C25  H30  H31
CONECT      N03    3 C02  C04  H32
CONECT      N10    3 C11  C09  H33
CONECT      N15    3 C14  C16  H34
CONECT      N27    3 C26  C28  C37
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H36
CONECT      O21    1 C09
CONECT      O22    2 C23  C02
CONECT      SG     4 C19  O1   O2   O3
CONECT      H1     1 C13
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H18    1 C04
CONECT      H19    1 C05
CONECT      H20    1 C05
CONECT      H21    1 C06
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C08
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 N03
CONECT      H33    1 N10
CONECT      H34    1 N15
CONECT      H36    1 O20
CONECT      O1     1 SG
CONECT      O2     2 SG   H35
CONECT      O3     1 SG
CONECT      H35    1 O2
CONECT      C1     4 C28  C2   H17  H37
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H38
CONECT      C4     3 C3   C5   H39
CONECT      C5     3 C4   C6   H40
CONECT      C6     3 C5   C7   H41
CONECT      C7     3 C2   C6   H42
CONECT      H17    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C3
CONECT      H39    1 C4
CONECT      H40    1 C5
CONECT      H41    1 C6
CONECT      H42    1 C7
CONECT      O4     1 C28
END   
HET    FP8             82
HETNAM     FP8 (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]hept
HETNAM   2 FP8 an-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrr
HETNAM   3 FP8 olidin-3-yl]propane-1-sulfonic acid
FORMUL      FP8    C28 H40 N4 O9 S1

RESIDUE   FP9     17
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      FD     1 CG
CONECT      CG     4 CB   CD   FD   HG
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HXT    1 OXT
END   
HET    FP9             17
HETNAM     FP9 (4R)-4-fluoro-L-proline
FORMUL      FP9    C5 H8 F1 N1 O2

RESIDUE   FPA      8
CONECT      C1     4 F1   F2   C2   BR1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   H1
CONECT      BR1    1 C1
CONECT      H1     1 O2
END   
HET    FPA              8
HETNAM     FPA bromo(difluoro)acetic acid
FORMUL      FPA    C2 H1 Br1 F2 O2

RESIDUE   FPB     54
CONECT      O16    1 C12
CONECT      C12    3 O16  C11  N13
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  N18  C9   H10
CONECT      N18    3 C10 H181 H182
CONECT      C9     4 C10  C3  H9C1 H9C2
CONECT      C3     3 C9   C5   C2
CONECT      C5     3 C3   F8   C7
CONECT      F8     1 C5
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C3   C4   H2
CONECT      N13    3 C12  C14  C19
CONECT      C14    4 N13  C21  C15  H14
CONECT      C21    4 C14  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 N13  C20 H191 H192
CONECT      C15    4 C14  N17 H151 H152
CONECT      N17    3 C15  C22  H17
CONECT      C22    3 N17  O1   C25
CONECT      O1     1 C22
CONECT      C25    3 C22  C27  C23
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C26  H28
CONECT      C26    3 C28  C24  H26
CONECT      C24    3 C26  C23  H24
CONECT      C23    3 C25  C24  H23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    FPB             54
HETNAM     FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYR
HETNAM   2 FPB ROLIDIN-2-YL}METHYL)BENZAMIDE
FORMUL      FPB    C22 H26 F1 N3 O2

RESIDUE   FPC     31
CONECT      O6     2 C6   P
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C2     4 C1   O2   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C3     4 C2   O3   C4   H3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FPC             31
HETNAM     FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM)
FORMUL      FPC    C6 H15 O9 P1

RESIDUE   FPD     54
CONECT      O4     1 C11
CONECT      C11    3 O4   N2   C10
CONECT      N2     3 C11  C5   HN2
CONECT      C5     4 N2   C6   C4   O5
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C10  HN1
CONECT      C10    4 C11  N1   O7   C9
CONECT      O7     2 C10  HO7
CONECT      C4     4 C5   O3   C1   H4
CONECT      O3     2 C4   HO3
CONECT      C1     4 C4   C3   O2   C2
CONECT      C3     4 C1   H31  H32  H33
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      O5     2 C5   C7
CONECT      C7     4 O5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   C12  H9
CONECT      C12    4 C9   S1  H121 H122
CONECT      S1     2 C12  C
CONECT      C      3 S1   C54  C50
CONECT      C54    3 C    C53  H54
CONECT      C53    3 C54  C13  C52
CONECT      C13    3 C53  O8   H13
CONECT      O8     1 C13
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C52  C50  H51
CONECT      C50    3 C    C51  H50
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      HO7    1 O7
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H54    1 C54
CONECT      H13    1 C13
CONECT      H52    1 C52
CONECT      H51    1 C51
CONECT      H50    1 C50
END   
HET    FPD             54
HETNAM     FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN
FORMUL      FPD    C19 H24 N2 O8 S1

RESIDUE   FPE     17
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2'  C2
CONECT      O2'    1 C1
CONECT      C2     4 C1   O5   C3   H2
CONECT      O5     2 C2   P1
CONECT      P1     4 O5   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C3     4 C2   F1   H31  H32
CONECT      F1     1 C3
CONECT      HO1    1 O1
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    FPE             17
HETNAM     FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID
FORMUL      FPE    C3 H6 F1 O6 P1

RESIDUE   FPF     52
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   P1
CONECT      C2     3 C1   F    C3
CONECT      F      1 C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      P1     4 O1   O1A  O2A  O3A
CONECT      O1A    1 P1
CONECT      O2A    2 P1  HO2A
CONECT      O3A    2 P1   P2
CONECT      P2     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 P2  HO1B
CONECT      O2B    2 P2  HO2B
CONECT      O3B    1 P2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2B    1 O2B
END   
HET    FPF             52
HETNAM     FPF (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-
HETNAM   2 FPF yl trihydrogen diphosphate
FORMUL      FPF    C15 H27 F1 O7 P2

RESIDUE   FPG     43
CONECT      C9     4 C7   H91  H92  H93
CONECT      C7     4 C9   C6   C8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C8     4 C7   H81  H82  H83
CONECT      C2     4 C1   F    C3   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C10    4 C3  H101 H102 H103
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      F      1 C2
CONECT      C3     4 C2   C10  C4   O1
CONECT      O1     2 C3   PA
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1B    1 O1B
END   
HET    FPG             43
HETNAM     FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG
HETNAM   2 FPG EN DIPHOSPHATE
FORMUL      FPG    C10 H23 F1 O7 P2

RESIDUE   FPH     35
CONECT      O12    2 N07  H12
CONECT      N07    3 O12  C01  C13
CONECT      C01    3 N07  C06  C02
CONECT      C06    3 C01  C05  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05  N03  H04
CONECT      N03    2 C04  C02
CONECT      C02    3 C01  N03  C08
CONECT      C08    3 C02  C24  C13
CONECT      C24    3 C08  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  F32  C28
CONECT      F32    1 C27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C13    3 N07  C08  C14
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  N17  H18
CONECT      N17    2 C18  C16
CONECT      C16    3 N17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H12    1 O12
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    FPH             35
HETSYN     FPH 3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROL
HETSYN   2 FPH O[3,2-B]PYRIDINE
HETNAM     FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRI
HETNAM   2 FPH DIN-1-OL
FORMUL      FPH    C18 H12 F1 N3 O1

RESIDUE   FPI     19
CONECT      N      3 C2   C6   C7
CONECT      C2     4 N    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N    C5   H61  H62
CONECT      C7     3 N    O    H7
CONECT      O      1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
END   
HET    FPI             19
HETNAM     FPI N-FORMYLPIPERIDINE
FORMUL      FPI    C6 H11 N1 O1

RESIDUE   FPJ     46
CONECT      C4     3 N2   N3   H1
CONECT      C5     3 C6   C8   N3
CONECT      C6     3 C5   N4   N6
CONECT      C11    3 C12  N1   O7
CONECT      C7     3 N4   N5   H2
CONECT      C8     3 C5   N2   N5
CONECT      C9     4 C10  C3   O5   H3
CONECT      C10    4 C9   C2   O6   H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  H7   H8   H9
CONECT      N1     3 C11  P    H10
CONECT      N2     3 C4   C8   C3
CONECT      C3     4 C9   N2   O4   H11
CONECT      N3     2 C4   C5
CONECT      O1P    2 P    H12
CONECT      P      4 N1   O1P  O2P  O3
CONECT      O2P    1 P
CONECT      O3     2 P    C1
CONECT      C1     4 O3   C2   H13  H14
CONECT      C2     4 C10  C1   O4   H15
CONECT      O4     2 C3   C2
CONECT      N4     2 C6   C7
CONECT      N5     2 C7   C8
CONECT      N6     3 C6   H16  H17
CONECT      O5     2 C9   H18
CONECT      O6     2 C10  H19
CONECT      O7     1 C11
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N1
CONECT      H11    1 C3
xxCONECT      H12    1 O1P
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C2
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 O5
CONECT      H19    1 O6
END   
HET    FPJ             46
HETNAM     FPJ 5'-O-[(R)-hydroxy(propanoylamino)phosphoryl]adenosine
FORMUL      FPJ    C13 H19 N6 O7 P1

RESIDUE   FPK     19
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   CE
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CC   HB   HBA
CONECT      CC     4 CB   CD   HC   HCA
CONECT      CD     4 N    CC   HD   HDA
CONECT      CE     3 N    OE   HE
CONECT      OE     1 CE
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
END   
HET    FPK             19
HETNAM     FPK 1-formyl-L-proline
FORMUL      FPK    C6 H9 N1 O3

RESIDUE   FPL     24
CONECT      C      3 O    C1   C5
CONECT      F      1 C2
CONECT      O      2 C    HO
CONECT      C1     3 C    C2   H1
CONECT      O1     2 C5   C6
CONECT      C2     3 F    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    O1   C4
CONECT      C6     3 O1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    FPL             24
HETNAM     FPL 5-fluoro-2-phenoxyphenol
FORMUL      FPL    C12 H9 F1 O2

RESIDUE   FPM     34
CONECT      C2     3 C3   S1   C14
CONECT      C6     4 C5   C7   C61  H6
CONECT      C5     4 C6   N4   S1   H5
CONECT      C7     3 C6   N4   O7
CONECT      N4     3 C5   C7   C3
CONECT      C3     3 C2   N4   C31
CONECT      S1     2 C2   C5
CONECT      C31    3 C3   O32  O31
CONECT      O7     1 C7
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61 HO62
CONECT      C62    4 C61 H162 H262 H362
CONECT      C14    4 C2   C15  O18  H14
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C16  O18 H117 H217
CONECT      O18    2 C14  C17
CONECT      O32    2 C31 HO32
CONECT      O31    1 C31
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H61    1 C61
CONECT     HO62    1 O62
CONECT     H162    1 C62
CONECT     H262    1 C62
CONECT     H362    1 C62
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     HO32    1 O32
END   
HET    FPM             34
HETSYN     FPM Faropenem
HETNAM     FPM (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-oxolan-2-yl]-4
HETNAM   2 FPM -thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
FORMUL      FPM    C12 H15 N1 O5 S1

RESIDUE   FPN     13
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      F1     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    FPN             13
HETNAM     FPN 4-FLUOROPHENOL
FORMUL      FPN    C6 H5 F1 O1

RESIDUE   FPO      5
CONECT      P      4 O1   O2   O3   F
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      F      1 P
END   
HET    FPO              5
HETNAM     FPO FLUORO-PHOSPHITE ION
FORMUL      FPO    F1 O3 P1 2-

RESIDUE   FPP     52
CONECT      C1     4 O1   C2   H11 H12A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    FPP             52
HETNAM     FPP FARNESYL DIPHOSPHATE
FORMUL      FPP    C15 H28 O7 P2

RESIDUE   FPQ     57
CONECT      P      4 OX   O1P  O2P  O3P
CONECT      C1     4 C2   OY   H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      CX     4 OX   CY   HX   HXA
CONECT      OX     2 P    CX
CONECT      CY     4 CX   OY   CZ   HY
CONECT      OY     2 C1   CY
CONECT      CZ     3 CY   O1Z  O2Z
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      O1P    1 P
CONECT      O1Z    2 CZ   H1Z
CONECT      O2P    2 P    H2P
CONECT      O2Z    1 CZ
CONECT      O3P    2 P    H3P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HY     1 CY
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H1Z    1 O1Z
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    FPQ             57
HETNAM     FPQ (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodec
HETNAM   2 FPQ a-2,6,10-trien-1-yl]oxy}propanoic acid
FORMUL      FPQ    C18 H31 O7 P1

RESIDUE   FPR     34
CONECT      N      3 CA   H    H2
CONECT      C      3 O    C11  CA
CONECT      O      1 C
CONECT      C5     3 C6   C41  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C41  H9
CONECT      C11    4 C    C21  H11 H11A
CONECT      OD2    2 CG   HD2
CONECT      C21    4 C11  C31  H21 H21A
CONECT      OD1    1 CG
CONECT      C31    4 C21  C41  H31 H31A
CONECT      C41    3 C5   C9   C31
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 OD2  OD1  CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HD2    1 OD2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FPR             34
HETNAM     FPR (3S)-3-amino-4-oxo-7-phenylheptanoic acid
FORMUL      FPR    C13 H17 N1 O3

RESIDUE   FPS     52
CONECT      C1     4 S1   C2   H11 H12A
CONECT      S1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C9     4 C8   H91  H92  H93
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      PA     4 S1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    FPS             52
HETSYN     FPS FARNESYL THIOPYROPHOSPHATE
HETNAM     FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHY
HETNAM   2 FPS DROGEN THIODIPHOSPHATE
FORMUL      FPS    C15 H28 O6 P2 S1

RESIDUE   FPT     40
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     2 C4   N7
CONECT      N7     1 C7
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FPT             40
HETNAM     FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOME
HETNAM   2 FPT THYL-PYRIDYL]-THIOUREA
FORMUL      FPT    C16 H16 F1 N5 O1 S1

RESIDUE   FPU     58
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C10
CONECT      N2     2 C15  C16
CONECT      O2     2 C10  C11
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C15  C17  HN3
CONECT      O3     2 C5   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C17  C18  HN4
CONECT      O4     1 C17
CONECT      C5     3 O3   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N1   C6   H7
CONECT      C8     3 N1   C4   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   O2   C9
CONECT      C11    4 O2   H11 H11A H11B
CONECT      C12    3 O3   C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N2   N3   C14
CONECT      C16    3 N2   C12  H16
CONECT      C17    3 N3   N4   O4
CONECT      C18    4 N4   C19  C20  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C18  C19  C21  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    FPU             58
HETNAM     FPU 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[
HETNAM   2 FPU (1R,2S)-2-phenylcyclopropyl]urea
FORMUL      FPU    C26 H24 N4 O4

RESIDUE   FPW     62
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C16
CONECT      C8     3 C7   N9   C15
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  O17
CONECT      C13    3 C14  C16  O18
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C8   C14  H15
CONECT      C16    3 C7   C13  H16
CONECT      O17    2 C1   C12
CONECT      O18    2 C13  C20
CONECT      O19    2 C14  C21
CONECT      C20    4 O18  H20 H20A H20B
CONECT      C21    4 O19  H21 H21A H21B
CONECT      N22    3 C4   C32 HN22
CONECT      N23    3 C24  C25  C26
CONECT      C24    3 N23  C27  O28
CONECT      C25    4 N23  C29  H25 H25A
CONECT      C26    3 N23  C30  H26
CONECT      C27    3 C24  C31  C32
CONECT      O28    1 C24
CONECT      C29    3 C25  C33  C34
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C27  C30  H31
CONECT      C32    3 N22  C27  O35
CONECT      C33    3 C29  C36  H33
CONECT      C34    3 C29  C37  H34
CONECT      O35    1 C32
CONECT      C36    3 C33  C38  H36
CONECT      C37    3 C34  C38  H37
CONECT      C38    3 C36  C37  H38
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    FPW             62
HETNAM     FPW 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-
HETNAM   2 FPW 2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
FORMUL      FPW    C29 H24 N4 O5

RESIDUE   FPX     61
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C19
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C13  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 C5   C20  H19
CONECT      C20    3 C2   C19  C21
CONECT      C21    3 C20  C22  C38
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C35
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  N34
CONECT      N27    3 C26  C28 HN27
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      N34    2 C26  C35
CONECT      C35    3 C23  N34  N36
CONECT      N36    3 C35  C37  C38
CONECT      C37    4 N36  H37 H37A H37B
CONECT      C38    3 C21  N36  O39
CONECT      O39    1 C38
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    FPX             61
HETNAM     FPX N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihyd
HETNAM   2 FPX ropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethy
HETNAM   3 FPX l)benzamide
FORMUL      FPX    C29 H22 F3 N5 O2

RESIDUE   FPY     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    FPY             14
HETSYN     FPY 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE
HETNAM     FPY (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE
FORMUL      FPY    C4 H5 F1 N2 O2

RESIDUE   FPZ     34
CONECT      C10    3 C09  C11 H101
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  P07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C08    3 C09  C13  P07
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C08  C12 H131
CONECT      C14    3 C15  C19  P07
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      P07    3 C04  C08  C14
CONECT     H101    1 C10
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
END   
HET    FPZ             34
HETNAM     FPZ triphenylphosphane
FORMUL      FPZ    C18 H15 P1

RESIDUE   FQ0     53
CONECT      C10    4 C8   H1   H2   H3
CONECT      C12    3 C13  C11  H4
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H5   H6   H7
CONECT      C15    4 C13  C16  H8   H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    3 C16  C18  H12
CONECT      C20    4 C18  H13  H14  H15
CONECT      C31    4 C3   O7   H16  H17
CONECT      O6     2 C2   H18
CONECT      C2     4 O6   C3   H19  H20
CONECT      C3     4 C31  C2   O5   H21
CONECT      O7     2 C31  H22
CONECT      O5     2 C3   C6
CONECT      C6     4 O5   C7   H23  H24
CONECT      C7     3 C6   C8   H25
CONECT      C8     3 C10  C7   C9
CONECT      C9     4 C8   C11  H26  H27
CONECT      C11    4 C12  C9   H28  H29
CONECT      C18    3 C17  C20  C19
CONECT      C19    4 C18  H30  H31  H32
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 O6
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 O7
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C19
END   
HET    FQ0             53
HETNAM     FQ0 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propa
HETNAM   2 FQ0 ne-1,3-diol
FORMUL      FQ0    C18 H32 O3

RESIDUE   FQ1     80
CONECT      C2     3 C3   C7   O03
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C15    4 C13  H3   H4   H5
CONECT      C16    4 C17  N11  H6   H7
CONECT      C21    3 N20  O22  O23
CONECT      O9     1 S8
CONECT      C19    4 C17  C32  N20  H8
CONECT      C17    4 C16  C19  O18  H9
CONECT      C14    4 C13  H10  H11  H12
CONECT      C7     3 C2   C6   H13
CONECT      C6     3 C5   C7   H14
CONECT      C13    4 C15  C14  C12  H15
CONECT      C12    4 C13  N11  H16  H17
CONECT      C01    4 C02  C24  H18  H19
CONECT      C02    4 C01  O01  H20  H21
CONECT      C04    4 O03  H22  H23  H24
CONECT      C06    3 C07  C33  H25
CONECT      C07    3 C06  C08  C32
CONECT      C08    3 C07  C34  H26
CONECT      C09    3 C33  C34  H27
CONECT      C24    4 C01  C31  O23  H28
CONECT      C27    4 C31  O01  O28  H29
CONECT      C29    4 C30  O28  H30  H31
CONECT      C30    4 C29  C31  H32  H33
CONECT      C31    4 C24  C27  C30  H34
CONECT      C32    4 C19  C07  H35  H36
CONECT      C33    3 C06  C09  F01
CONECT      C34    3 C08  C09  F02
CONECT      F01    1 C33
CONECT      F02    1 C34
CONECT      N11    3 C16  C12  S8
CONECT      N20    3 C21  C19  H37
CONECT      O01    2 C02  C27
CONECT      O03    2 C2   C04
CONECT      O10    1 S8
CONECT      O18    2 C17  H38
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      O28    2 C27  C29
CONECT      S8     4 C5   O9   N11  O10
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C17
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C01
CONECT      H19    1 C01
CONECT      H20    1 C02
CONECT      H21    1 C02
CONECT      H22    1 C04
CONECT      H23    1 C04
CONECT      H24    1 C04
CONECT      H25    1 C06
CONECT      H26    1 C08
CONECT      H27    1 C09
CONECT      H28    1 C24
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 N20
CONECT      H38    1 O18
END   
HET    FQ1             80
HETNAM     FQ1 (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R
HETNAM   2 FQ1 )-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl
HETNAM   3 FQ1 )sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
FORMUL      FQ1    C29 H38 F2 N2 O8 S1

RESIDUE   FQ4     80
CONECT      C2     3 C3   C7   O03
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      O9     1 S8
CONECT      C12    4 C13  N11  H3   H4
CONECT      C13    4 C12  C15  C14  H5
CONECT      C15    4 C13  H6   H7   H8
CONECT      C16    4 C17  N11  H9   H10
CONECT      C17    4 C16  C19  O18  H11
CONECT      C19    4 C17  C32  N20  H12
CONECT      C21    3 N20  O22  O23
CONECT      C24    4 C01  C31  O23  H13
CONECT      C01    4 C24  C02  H14  H15
CONECT      C02    4 C01  O01  H16  H17
CONECT      C04    4 O03  H18  H19  H20
CONECT      C06    3 C07  C33  H21
CONECT      C07    3 C06  C08  C32
CONECT      C08    3 C07  C34  H22
CONECT      C14    4 C13  H23  H24  H25
CONECT      C27    4 C31  O01  O28  H26
CONECT      C29    4 C30  O28  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C07  H32  H33
CONECT      C33    3 C06  C35  H34
CONECT      C34    3 C08  C35  H35
CONECT      C35    3 C33  C34  F01
CONECT      C6     3 C5   C7   H36
CONECT      C7     3 C2   C6   H37
CONECT      F01    1 C35
CONECT      N11    3 C12  C16  S8
CONECT      N20    3 C19  C21  H38
CONECT      O01    2 C02  C27
CONECT      O03    2 C2   C04
CONECT      O10    1 S8
CONECT      O18    2 C17  H39
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      O28    2 C27  C29
CONECT      S8     4 C5   O9   N11  O10
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C24
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C02
CONECT      H17    1 C02
CONECT      H18    1 C04
CONECT      H19    1 C04
CONECT      H20    1 C04
CONECT      H21    1 C06
CONECT      H22    1 C08
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C27
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C34
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H38    1 N20
CONECT      H39    1 O18
END   
HET    FQ4             80
HETNAM     FQ4 (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R
HETNAM   2 FQ4 )-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sul
HETNAM   3 FQ4 fonyl](2-methylpropyl)amino}butan-2-yl]carbamate
FORMUL      FQ4    C29 H39 F1 N2 O8 S1

RESIDUE   FQ5     54
CONECT      C1     3 C    C2   H1
CONECT      N2     2 C13  N1
CONECT      C3     3 C4   C2   H2
CONECT      C4     3 C3   C6   C5
CONECT      C6     4 C4   C22  C7   H3
CONECT      C13    3 N2   C11  H4
CONECT      C14    3 N3   C18  N1
CONECT      C15    3 C16  N3   H5
CONECT      C22    4 C6   C21  H6   H7
CONECT      O      1 C20
CONECT      C20    3 O    C17  N5
CONECT      C17    3 C20  C16  C18
CONECT      C16    3 C15  C17  H8
CONECT      N3     2 C14  C15
CONECT      N5     3 C20  C19  H9
CONECT      C19    3 N5   N4   H10
CONECT      N4     2 C19  C18
CONECT      C18    3 C14  C17  N4
CONECT      N1     3 N2   C14  C12
CONECT      C12    3 N1   C11  H11
CONECT      C11    3 C13  C12  C10
CONECT      C10    4 C11  C9   H12  H13
CONECT      C9     4 C10  N    H14  H15
CONECT      N      3 C9   C8   C21
CONECT      C8     4 N    C7   H17  H18
CONECT      C7     4 C6   C8   H19  H20
CONECT      C21    4 C22  N    H21  H22
CONECT      C5     3 C4   C    H23
CONECT      C      3 C1   C5   CL
CONECT      CL     1 C
CONECT      C2     3 C1   C3   H24
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C16
CONECT      H9     1 N5
CONECT      H10    1 C19
CONECT      H11    1 C12
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C5
CONECT      H24    1 C2
END   
HET    FQ5             54
HETNAM     FQ5 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol
HETNAM   2 FQ5 -1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      FQ5    C23 H23 Cl1 N6 O1

RESIDUE   FQ7     27
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   H3
CONECT      N2     3 C2   C1'  H4
CONECT      O2     2 C1A  H5
CONECT      C1A    3 O2   O3   C1
CONECT      O3     1 C1A
CONECT      C1     3 C6   C1A  C2
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 N2   C1   C3
CONECT      C1'    3 N2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H7
CONECT      C3'    3 C2' CL3'  C4'
CONECT     CL3'    1 C3'
CONECT      C4'    3 C3'  C5'  H8
CONECT      C5'    3 C4' CL5'  C6'
CONECT     CL5'    1 C5'
CONECT      C6'    3 C1'  C5'  H9
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N2
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 C2'
CONECT      H8     1 C4'
CONECT      H9     1 C6'
END   
HET    FQ7             27
HETNAM     FQ7 2-[(3,5-dichlorophenyl)amino]benzoic acid
FORMUL      FQ7    C13 H9 Cl2 N1 O2

RESIDUE   FQ8     75
CONECT      OAN    1 PBL
CONECT      PBL    4 OAN  OAO  OAA  OAX
CONECT      OAO    2 PBL  H1
CONECT      OAA    2 PBL  H2
CONECT      OAX    2 PBL  CAS
CONECT      CAS    4 OAX  CBE  H3   H4
CONECT      CBE    4 CAS  OAG  CBJ  H5
CONECT      OAG    2 CBE  H6
CONECT      CBJ    4 CBE  OAL  CBF  H7
CONECT      OAL    2 CBJ  H8
CONECT      CBF    4 CBJ  OAH  CAU  H9
CONECT      OAH    2 CBF  H10
CONECT      CAU    4 CBF  OAZ  H11  H12
CONECT      OAZ    2 CAU  PBN
CONECT      PBN    4 OAZ  OAQ  OAC  OBB
CONECT      OAQ    2 PBN  H13
CONECT      OAC    1 PBN
CONECT      OBB    2 PBN  CAW
CONECT      CAW    4 OBB  CBH  H14  H15
CONECT      CBH    4 CAW  OAJ  CBK  H16
CONECT      OAJ    2 CBH  H17
CONECT      CBK    4 CBH  OAM  CBG  H18
CONECT      OAM    2 CBK  H19
CONECT      CBG    4 CBK  OAI  CAV  H20
CONECT      OAI    2 CBG  H21
CONECT      CAV    4 CBG  OBA  H22  H23
CONECT      OBA    2 CAV  PBM
CONECT      PBM    4 OBA  OAP  OAB  OAY
CONECT      OAP    1 PBM
CONECT      OAB    2 PBM  H24
CONECT      OAY    2 PBM  CAT
CONECT      CAT    4 OAY  CBD  H25  H26
CONECT      CBD    4 CAT  OAF  CBI  H27
CONECT      OAF    2 CBD  H28
CONECT      CBI    4 CBD  OAK  CBC  H29
CONECT      OAK    2 CBI  H30
CONECT      CBC    4 CBI  OAE  CAR  H31
CONECT      OAE    2 CBC  H32
CONECT      CAR    4 CBC  OAD  H33  H34
CONECT      OAD    2 CAR  H35
xxCONECT      H1     1 OAO
xxCONECT      H2     1 OAA
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H5     1 CBE
CONECT      H6     1 OAG
CONECT      H7     1 CBJ
CONECT      H8     1 OAL
CONECT      H9     1 CBF
CONECT      H10    1 OAH
CONECT      H11    1 CAU
CONECT      H12    1 CAU
xxCONECT      H13    1 OAQ
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CBH
CONECT      H17    1 OAJ
CONECT      H18    1 CBK
CONECT      H19    1 OAM
CONECT      H20    1 CBG
CONECT      H21    1 OAI
CONECT      H22    1 CAV
CONECT      H23    1 CAV
xxCONECT      H24    1 OAB
CONECT      H25    1 CAT
CONECT      H26    1 CAT
CONECT      H27    1 CBD
CONECT      H28    1 OAF
CONECT      H29    1 CBI
CONECT      H30    1 OAK
CONECT      H31    1 CBC
CONECT      H32    1 OAE
CONECT      H33    1 CAR
CONECT      H34    1 CAR
CONECT      H35    1 OAD
END   
HET    FQ8             75
HETNAM     FQ8 [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] 
HETNAM   2 FQ8 [(2~{R},3~{R},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[
HETNAM   3 FQ8 (2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy
HETNAM   4 FQ8 -pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate
FORMUL      FQ8    C15 H35 O22 P3

RESIDUE   FQA     37
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   CD   H7   H8
CONECT      CD     4 CG   CE   H9   H10
CONECT      CE     4 CD   NZ   H11  H12
CONECT      NZ     3 CE   CH   H13
CONECT      CH     4 NZ   C1   H15  H16
CONECT      C1     3 CH   C2   C6
CONECT      C2     3 C1   C3   H17
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C1   C5   H21
CONECT      O1     2 C    H22
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 NZ
CONECT      H15    1 CH
CONECT      H16    1 CH
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 O1
END   
HET    FQA             37
HETNAM     FQA N~6~-benzyl-L-lysine
FORMUL      FQA    C13 H20 N2 O2

RESIDUE   FQB     68
CONECT      C1     4 N    H1   H2   H3
CONECT      C2     4 C3   N    H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C4   C8   H11
CONECT      C10    4 C7   C11  C26  H12
CONECT      C11    4 C10  C12  H13  H14
CONECT      C14    4 C15  C13  H15  H16
CONECT      C15    3 C14  C16  C17
CONECT      C18    3 C22  N4   N2
CONECT      C19    3 C20  N4   H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C18  C21  N5
CONECT      C24    3 C21  O    N6
CONECT      C25    4 C26  N1   H19  H20
CONECT      C26    4 C10  C25  H21  H22
CONECT      O      1 C24
CONECT      N4     2 C18  C19
CONECT      N6     3 C24  C23  H23
CONECT      C23    3 N6   N5   H24
CONECT      N5     2 C22  C23
CONECT      N2     3 C18  C16  N3
CONECT      C16    3 C15  N2   H25
CONECT      N3     2 N2   C17
CONECT      C17    3 C15  N3   H26
CONECT      C13    4 C14  N1   H27  H28
CONECT      N1     3 C25  C13  C12
CONECT      C12    4 C11  N1   H30  H31
CONECT      N      3 C1   C2   C
CONECT      C      4 N    H33  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 N6
CONECT      H24    1 C23
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C
END   
HET    FQB             68
HETNAM     FQB 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]phenyl]piperidin-
HETNAM   2 FQB 1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4
HETNAM   3 FQB -one
FORMUL      FQB    C27 H33 N7 O1

RESIDUE   FQC     33
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H3
CONECT      F7     1 C5
CONECT      C8     3 C1   N9   O17
CONECT      N9     3 C8   C10  C18
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C2   C10
CONECT      N12    3 C10  N13  C16
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  N15  H4
CONECT      N15    2 C14  C16
CONECT      C16    3 N12  N15  H5
CONECT      O17    1 C8
CONECT      C18    3 N9   C19  C23
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H6
CONECT      C21    3 C20  C22  CL2
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 C18  C22  H8
CONECT      CL1    1 C19
CONECT      CL2    1 C21
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C23
END   
HET    FQC             33
HETSYN     FQC Fluquinconazole
HETNAM     FQC 3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-y
HETNAM   2 FQC l)quinazolin-4-one
FORMUL      FQC    C16 H8 Cl2 F1 N5 O1

RESIDUE   FQD     24
CONECT      C1     3 C2   C5   C
CONECT      C2     3 C1   S    H1
CONECT      C6     3 N1   N    H2
CONECT      C10    3 C9   C7   H3
CONECT      F      1 C9
CONECT      C9     3 C10  F    C11
CONECT      C7     3 C10  C5   H4
CONECT      C11    3 C9   C8   H5
CONECT      C8     3 C11  C5   H6
CONECT      C5     3 C1   C7   C8
CONECT      C      3 C1   C4   C3
CONECT      C4     3 C    O    N1
CONECT      O      1 C4
CONECT      N1     3 C6   C4   H7
CONECT      N      2 C6   C3
CONECT      C3     3 C    N    S
CONECT      S      2 C2   C3
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C8
CONECT      H7     1 N1
END   
HET    FQD             24
HETNAM     FQD 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      FQD    C12 H7 F1 N2 O1 S1

RESIDUE   FQE     68
CONECT      C2     4 C3   N    H1   H2
CONECT      C4     3 C9   C5   C3
CONECT      N6     3 C23  C24  H3
CONECT      C7     3 C6   C8   H4
CONECT      C9     3 C4   C8   H5
CONECT      C10    4 C11  C26  C6   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  N1   H9   H10
CONECT      C14    4 C15  C13  H11  H12
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  N2   H13
CONECT      C20    3 C21  C19  H14
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  N5   C18
CONECT      C23    3 N6   N5   H15
CONECT      C24    3 N6   C21  O
CONECT      C25    4 N1   C26  H16  H17
CONECT      O      1 C24
CONECT      C19    3 C20  N4   H18
CONECT      N4     2 C19  C18
CONECT      N5     2 C22  C23
CONECT      C18    3 C22  N4   N2
CONECT      N2     3 C16  C18  N3
CONECT      N3     2 N2   C17
CONECT      C17    3 C15  N3   H19
CONECT      C13    4 C14  N1   H20  H21
CONECT      N1     3 C12  C25  C13
CONECT      C26    4 C10  C25  H23  H24
CONECT      C6     3 C7   C10  C5
CONECT      C5     3 C4   C6   H25
CONECT      C8     3 C7   C9   H26
CONECT      C3     4 C2   C4   H27  H28
CONECT      N      3 C2   C1   C27
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C20
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C19
CONECT      H19    1 C17
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C5
CONECT      H26    1 C8
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      C1     4 N    H29  H30  H22
CONECT      C27    4 N    H33  H32  H31
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H22    1 C1
CONECT      H33    1 C27
CONECT      H32    1 C27
CONECT      H31    1 C27
END   
HET    FQE             68
HETNAM     FQE 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-
HETNAM   2 FQE 1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4
HETNAM   3 FQE -one
FORMUL      FQE    C27 H33 N7 O1

RESIDUE   FQF     53
CONECT      C1     4 C2   O1   H1   H2
CONECT      C2     4 C1   C3   O6   H3
CONECT      C3     4 C2   O5   H4   H5
CONECT      C7     3 C8   C6   H6
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H7   H8
CONECT      C10    4 C8   H9   H10  H11
CONECT      C11    4 C9   C12  H12  H13
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H15  H16  H17
CONECT      C6     4 C7   O5   H18  H19
CONECT      O6     2 C2   H20
CONECT      O1     2 C1   H21
CONECT      O5     2 C3   C6
CONECT      C15    4 C13  C16  H22  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H27  H28  H29
CONECT      C20    4 C18  H30  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 O6
CONECT      H21    1 O1
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C20
CONECT      H32    1 C20
END   
HET    FQF             53
HETNAM     FQF (2R)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]
HETNAM   2 FQF propane-1,2-diol
FORMUL      FQF    C18 H32 O3

RESIDUE   FQG     59
CONECT      C1     3 N1   O1   C18
CONECT      N1     3 C1   C23  H22
CONECT      O1     1 C1
CONECT      CL1    1 C5
CONECT      C2     3 N2   O2   C6
CONECT      N2     3 C2   C15  H21
CONECT      O2     1 C2
CONECT      CL2    1 C3
CONECT      C3     3 CL2  C4   C8
CONECT      N3     2 C9   C10
CONECT      O3     2 C24  H23
CONECT      C4     3 C3   C5   H10
CONECT      N4     3 N5   C14  C15
CONECT      C5     3 CL1  C4   C6
CONECT      N5     2 N4   C18
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 N3   C8   C13
CONECT      C10    3 N3   C11  H12
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C9   C12  H8
CONECT      C14    3 N4   C16  C17
CONECT      C15    3 N2   N4   C19
CONECT      C16    3 C14  C20  H6
CONECT      C17    3 C14  C21  H7
CONECT      C18    3 C1   N5   C19
CONECT      C19    3 C15  C18  H11
CONECT      C20    3 C16  C22  H2
CONECT      C21    3 C17  C22  H3
CONECT      C22    3 C20  C21  H1
CONECT      C23    4 N1   C24  H19  H20
CONECT      C24    4 O3   C23  C25  C26
CONECT      C25    4 C24  H15  H14  H13
CONECT      C26    4 C24  H18  H16  H17
CONECT      H22    1 N1
CONECT      H21    1 N2
CONECT      H23    1 O3
CONECT      H10    1 C4
CONECT      H9     1 C7
CONECT      H12    1 C10
CONECT      H5     1 C11
CONECT      H4     1 C12
CONECT      H8     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H11    1 C19
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H1     1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H15    1 C25
CONECT      H14    1 C25
CONECT      H13    1 C25
CONECT      H18    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
END   
HET    FQG             59
HETNAM     FQG 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]ami
HETNAM   2 FQG no}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3
HETNAM   3 FQG -carboxamide
FORMUL      FQG    C26 H23 Cl2 N5 O3

RESIDUE   FQH     57
CONECT      N1     3 C15  C13  N2
CONECT      C2     3 C3   C1   H1
CONECT      N3     2 C16  C15
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      N4     2 C20  C19
CONECT      O      1 C21
CONECT      C21    3 O    C18  N5
CONECT      C18    3 C21  C17  C19
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 N3   C17  H6
CONECT      N5     3 C21  C20  H7
CONECT      C20    3 N4   N5   H8
CONECT      C19    3 N4   C18  C15
CONECT      C15    3 N1   N3   C19
CONECT      C13    3 N1   C12  H9
CONECT      N2     2 N1   C14
CONECT      C14    3 N2   C12  H10
CONECT      C12    3 C13  C14  C11
CONECT      C11    4 C12  C10  H11  H12
CONECT      C10    4 C11  N    H13  H14
CONECT      N      3 C10  C9   C22
CONECT      C9     4 N    C8   H16  H17
CONECT      C8     4 C9   C7   H18  H19
CONECT      C22    4 N    C23  H20  H21
CONECT      C23    4 C22  C7   H22  H23
CONECT      C7     4 C8   C23  C3   H24
CONECT      C3     3 C2   C4   C7
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   F    F1   F2
CONECT      F      1 C
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 N5
CONECT      H8     1 C20
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C7
END   
HET    FQH             57
HETNAM     FQH 8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]et
HETNAM   2 FQH hyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      FQH    C24 H23 F3 N6 O1

RESIDUE   FQI     13
CONECT      CL     1 C4
CONECT      C4     3 CL   C3   S
CONECT      C2     3 C1   C3   H2
CONECT      C      3 O    N    C1
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 C2   C    S
CONECT      C3     3 C4   C2   H3
CONECT      S      2 C4   C1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    FQI             13
HETNAM     FQI 5-CHLORO-2-THIOPHENECARBOXAMIDE
FORMUL      FQI    C5 H4 Cl1 N1 O1 S1

RESIDUE   FQJ     36
CONECT      N3     2 N2   C9
CONECT      C4     3 C1   C9   H24
CONECT      C6     3 C7   N5   O13
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C11  CL2
CONECT      C10    3 C7   C16  H26
CONECT      C20    3 C21  C12  H33
CONECT      C21    3 C20  C23  H34
CONECT      C22    3 C19  C23  H35
CONECT      C1     3 C4   N2   N5
CONECT      N2     3 N3   C1   C12
CONECT      N5     3 C6   C1   H25
CONECT      C9     3 N3   C4   C18
CONECT      C11    3 C8   C14  H27
CONECT      C12    3 C20  N2   C19
CONECT      O13    1 C6
CONECT      C14    3 C11  C16  CL1
CONECT      CL2    1 C8
CONECT      C16    3 C10  C14  H28
CONECT      CL1    1 C14
CONECT      C18    4 C9   H31  H30  H29
CONECT      C19    3 C22  C12  H32
CONECT      C23    3 C21  C22  H36
CONECT      H24    1 C4
CONECT      H26    1 C10
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H25    1 N5
CONECT      H27    1 C11
CONECT      H28    1 C16
CONECT      H31    1 C18
CONECT      H30    1 C18
CONECT      H29    1 C18
CONECT      H32    1 C19
CONECT      H36    1 C23
END   
HET    FQJ             36
HETNAM     FQJ 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benza
HETNAM   2 FQJ mide
FORMUL      FQJ    C17 H13 Cl2 N3 O1

RESIDUE   FQK     51
CONECT      C1     3 C    N    H1
CONECT      C2     3 C3   N    N3
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   O    N1
CONECT      C6     3 N1   N2   H2
CONECT      C7     3 C8   N4   H3
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11  C14  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C13    4 C14  N5   H7   H8
CONECT      C14    4 C10  C13  H9   H10
CONECT      O      1 C5
CONECT      C      3 C1   C4   H11
CONECT      N1     3 C5   C6   H12
CONECT      N2     2 C3   C6
CONECT      N      2 C1   C2
CONECT      N3     3 C2   C9   N4
CONECT      C9     3 C8   N3   H13
CONECT      N4     2 C7   N3
CONECT      N5     3 C13  C12  C15
CONECT      C12    4 C11  N5   H15  H16
CONECT      C15    4 N5   H17  H19  C16
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C
CONECT      H12    1 N1
CONECT      H13    1 C9
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C15
CONECT      H19    1 C15
CONECT      C16    4 C15  C17  C19  H21
CONECT      C17    4 C16  C18  H23  H22
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C16  C18  H18  H14
CONECT      H18    1 C19
CONECT      H14    1 C19
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H23    1 C17
CONECT      H22    1 C17
CONECT      H21    1 C16
END   
HET    FQK             51
HETNAM     FQK 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-
HETNAM   2 FQK 3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      FQK    C20 H24 N6 O1

RESIDUE   FQL     46
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H2
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   N9   H3
CONECT      N9     3 C8   C10  C14
CONECT      C10    3 C5   N9   O13
CONECT      CL1    1 C1
CONECT      CL2    1 C2
CONECT      O13    1 C10
CONECT      C14    4 N9   C15  H4   H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    4 C16  N18  H8   H9
CONECT      N18    3 C17  C19  H10
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  N22  C23  H11
CONECT      N22    3 C21  C26  H12
CONECT      C23    4 C21  O24  C25  H14
CONECT      O24    2 C23  H15
CONECT      C25    4 C23  H16  H17  H18
CONECT      C26    4 N22  H19  H20  H21
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 N18
CONECT      H11    1 C21
CONECT      H12    1 N22
CONECT      H14    1 C23
CONECT      H15    1 O24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
END   
HET    FQL             46
HETNAM     FQL (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-qu
HETNAM   2 FQL inazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-bu
HETNAM   3 FQL tanamide
FORMUL      FQL    C17 H20 Cl2 N4 O3

RESIDUE   FQM     48
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C9   C10  H4
CONECT      C5     3 C8   C13  H5
CONECT      C6     3 C2   C15  H6
CONECT      C7     3 C3   C15  H7
CONECT      C8     3 C5   C16  H8
CONECT      C9     3 C4   C17  H9
CONECT      C10    3 C4   C19  H10
CONECT      C11    3 C13  C14  H11
CONECT      C12    3 C18  C20  H12
CONECT      C13    3 C5   C11  C17
CONECT      C14    3 C11  C16  C21
CONECT      C15    3 C6   C7   N25
CONECT      C16    3 C8   C14  CL1
CONECT      C17    3 C9   C13  N23
CONECT      C18    3 C12  C22  N24
CONECT      C19    3 C10  N23  N26
CONECT      C20    3 C12  N25  N28
CONECT      C21    3 C14  N28  O29
CONECT      C22    3 C18  N27  O30
CONECT      N23    2 C17  C19
CONECT      N24    2 C18  N25
CONECT      N25    3 C15  C20  N24
CONECT      N26    3 C19  H13  H14
CONECT      N27    3 C22  H15  H16
CONECT      N28    3 C20  C21  H17
CONECT      O29    1 C21
CONECT      O30    1 C22
CONECT      CL1    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N26
CONECT      H14    1 N26
CONECT      H15    1 N27
CONECT      H16    1 N27
CONECT      H17    1 N28
END   
HET    FQM             48
HETNAM     FQM 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]
HETNAM   2 FQM amino}-1-phenyl-1H-pyrazole-3-carboxamide
FORMUL      FQM    C22 H17 Cl1 N6 O2

RESIDUE   FQN     51
CONECT      C5     3 N1   O    C4
CONECT      C7     3 C8   N4   H1
CONECT      C8     3 C7   C10  C9
CONECT      C3     3 C4   N2   C2
CONECT      N1     3 C5   C6   H2
CONECT      C6     3 N1   N2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C10    4 C8   C11  C14  H6
CONECT      C9     3 C8   N3   H7
CONECT      C14    4 C10  C13  H8   H9
CONECT      O      1 C5
CONECT      C4     3 C5   C3   C
CONECT      C      3 C4   C1   H10
CONECT      N2     2 C3   C6
CONECT      C2     3 C3   N    N3
CONECT      N      2 C2   C1
CONECT      C1     3 C    N    H11
CONECT      N3     3 C9   C2   N4
CONECT      N4     2 C7   N3
CONECT      C13    4 C14  N5   H12  H13
CONECT      N5     3 C13  C12  C15
CONECT      C12    4 C11  N5   H16  H17
CONECT      H1     1 C7
CONECT      H2     1 N1
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C
CONECT      H11    1 C1
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      C15    4 N5   C16  C19  H14
CONECT      C16    4 C15  C17  H15  H18
CONECT      C17    4 C16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C15  C18  H23  H24
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
END   
HET    FQN             51
HETNAM     FQN 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-p
HETNAM   2 FQN yrido[3,4-d]pyrimidin-4-one
FORMUL      FQN    C20 H24 N6 O1

RESIDUE   FQP     29
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    4 C5A  O1  H7A1 H7A2
CONECT      O2     2 P1  HO21
CONECT      P1     4 O2   O1   O3   O
CONECT      O1     2 C7A  P1
CONECT      O3     1 P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2  HO51
CONECT      O6     2 P2  HO61
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT     HO21    1 O2
xxCONECT     HO51    1 O5
xxCONECT     HO61    1 O6
END   
HET    FQP             29
HETNAM     FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYR
HETNAM   2 FQP OPHOSPHATE
FORMUL      FQP    C6 H8 F3 N3 O7 P2

RESIDUE   FQQ     57
CONECT      C1     3 N    C    H1
CONECT      C2     3 C3   N3   N
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   N1   O
CONECT      C6     3 N2   N1   H2
CONECT      C7     3 C8   N4   H3
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N3   H4
CONECT      C10    4 C8   C11  H5   H6
CONECT      C11    4 C10  N5   H7   H8
CONECT      C12    4 C13  N5   H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      CL     1 C19
CONECT      C19    3 CL   C18  C20
CONECT      C18    3 C19  C17  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C17  H16
CONECT      C17    3 C18  C22  C14
CONECT      C14    4 C13  C17  C23  C15
CONECT      C23    4 C14  H17  H18  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  N5   H22  H23
CONECT      N5     3 C11  C12  C16
CONECT      N4     2 C7   N3
CONECT      N3     3 C2   C9   N4
CONECT      N      2 C1   C2
CONECT      N2     2 C3   C6
CONECT      N1     3 C5   C6   H25
CONECT      O      1 C5
CONECT      C      3 C1   C4   H26
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H25    1 N1
CONECT      H26    1 C
END   
HET    FQQ             57
HETNAM     FQQ 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]eth
HETNAM   2 FQQ yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FORMUL      FQQ    C24 H25 Cl1 N6 O1

RESIDUE   FQR     42
CONECT      O1     2 C2   C9
CONECT      C2     3 O1   C3   O4
CONECT      C3     4 C2   C5   N7   H1
CONECT      O4     1 C2
CONECT      C5     4 C3   C6   O8   H2
CONECT      C6     4 C5   H3   H4   H5
CONECT      N7     3 C3   H6   H7
CONECT      O8     2 C5   H9
CONECT      C9     4 O1   C10  H10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    4 C11  N13  H14  H15
CONECT      N13    3 C12  C14  C18
CONECT      C14    3 N13  C15  O25
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  C22
CONECT      N17    2 C16  C18
CONECT      C18    3 N13  N17  H16
CONECT      C19    3 C15  C20  H17
CONECT      C20    3 C19  C21  CL2
CONECT      C21    3 C20  C22  BR2
CONECT      C22    3 C16  C21  H18
CONECT      CL2    1 C20
CONECT      BR2    1 C21
CONECT      O25    1 C14
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N7
CONECT      H7     1 N7
CONECT      H9     1 O8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C22
END   
HET    FQR             42
HETNAM     FQR [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazol
HETNAM   2 FQR in-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoa
HETNAM   3 FQR te
FORMUL      FQR    C16 H17 Br1 Cl1 N3 O4

RESIDUE   FQT     87
CONECT      N01    3 C02  H1  H011
CONECT      C02    3 N01  C03  N39
CONECT      C03    3 C02  C04 H031
CONECT      C04    4 C03  N05 H041  H2
CONECT      N05    3 C04  C06  C37
CONECT      C06    4 N05  C35  O07 H061
CONECT      O13    1 P11
CONECT      O14    2 P11  P15
CONECT      C08    4 C09  C33  O07 H081
CONECT      C09    4 C08  O10 H092 H091
CONECT      C19    4 C20  O18 H192 H191
CONECT      C20    4 C19  C21  O25 H201
CONECT      C21    4 C20  O22 H211 H212
CONECT      C23    3 O22  O24  C1
CONECT      C26    3 C28  O25  O27
CONECT      C28    4 C26  C29 H282 H281
CONECT      C29    4 C28  C30 H292 H291
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H323 H322
CONECT      C33    4 C08  C35  O34 H331
CONECT      C35    4 C06  C33  O36 H351
CONECT      C37    3 N05  N39  O38
CONECT      N39    3 C02  C37 H391
CONECT      O07    2 C06  C08
CONECT      O10    2 C09  P11
CONECT      O12    2 P11  H3
CONECT      O16    2 P15  H4
CONECT      O17    1 P15
CONECT      O18    2 C19  P15
CONECT      O22    2 C21  C23
CONECT      O24    1 C23
CONECT      O25    2 C20  C26
CONECT      O27    1 C26
CONECT      O34    2 C33 H341
CONECT      O36    2 C35 H361
CONECT      O38    1 C37
CONECT      P11    4 O13  O14  O10  O12
CONECT      P15    4 O14  O16  O17  O18
CONECT      H1     1 N01
CONECT     H011    1 N01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT      H2     1 C04
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H391    1 N39
xxCONECT      H3     1 O12
xxCONECT      H4     1 O16
CONECT     H341    1 O34
CONECT     H361    1 O36
CONECT      C1     4 C23  C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   H13  H14  H15
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
END   
HET    FQT             87
HETNAM     FQT [(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-o
HETNAM   2 FQT xidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidany
HETNAM   3 FQT l)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-
HETNAM   4 FQT phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate
FORMUL      FQT    C24 H43 N3 O15 P2

RESIDUE   FQU     47
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C1   H1
CONECT      C10    3 N9   N11  H2
CONECT      C12    3 C5   N11  O13
CONECT      C14    4 C15  N11  H3   H4
CONECT      C15    4 C14  C16  H5   H6
CONECT      C1     3 C6   C2   CL7
CONECT      C2     3 C1   C3   BR8
CONECT      C3     3 C4   C2   H7
CONECT      CL7    1 C1
CONECT      BR8    1 C2
CONECT      N9     2 C4   C10
CONECT      N11    3 C10  C12  C14
CONECT      O13    1 C12
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  O19  H12  H13
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  O22
CONECT      C21    4 C20  C23  N25  H14
CONECT      O22    1 C20
CONECT      C23    4 C21  C24  O26  H15
CONECT      C24    4 C23  H16  H17  H18
CONECT      N25    3 C21  H19  H20
CONECT      O26    2 C23  H22
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C3
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 N25
CONECT      H20    1 N25
CONECT      H22    1 O26
END   
HET    FQU             47
HETNAM     FQU 5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-
HETNAM   2 FQU yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate
FORMUL      FQU    C17 H21 Br1 Cl1 N3 O4

RESIDUE   FQV     26
CONECT      C2     2 C3   C1
CONECT      C3     2 C2   C4
CONECT      C8     3 C7   C9   H1
CONECT      C14    3 C15  C9   H2
CONECT      C7     3 C8   C6   H3
CONECT      C15    3 C14  C6   H4
CONECT      C9     3 C8   C14  S10
CONECT      C6     3 C7   C15  SE5
CONECT      C1     4 C2   H5   H6   H7
CONECT      C4     4 C3   SE5  H8   H9
CONECT      N12    3 S10  H10  H11
CONECT      O11    1 S10
CONECT      O13    1 S10
CONECT      S10    4 C9   N12  O11  O13
CONECT      SE5    2 C6   C4
CONECT      H1     1 C8
CONECT      H2     1 C14
CONECT      H3     1 C7
CONECT      H4     1 C15
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N12
CONECT      H11    1 N12
END   
HET    FQV             26
HETNAM     FQV 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide
FORMUL      FQV    C10 H11 N1 O2 S1 Se1

RESIDUE   FQW     43
CONECT      CAI    3 CAE  CAR  HAI
CONECT      CAE    3 CAI  CAC  HAE
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAJ    3 CAF  CAR  HAJ
CONECT      CAR    3 CAI  CAJ  CAM
CONECT      CAM    4 CAR  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAU HAN1 HAN2
CONECT      CAU    3 CAN  CAY  CAV
CONECT      CAY    3 CAU  CAW  CAX
CONECT      CAW    3 CAY  OAB  NAP
CONECT      OAB    1 CAW
CONECT      NAP    3 CAW  CAS  HAP
CONECT      CAS    3 NAP  NAA  NAO
CONECT      NAA    3 CAS HAA1 HAA2
CONECT      NAO    2 CAS  CAX
CONECT      CAX    3 CAY  NAO  NAQ
CONECT      NAQ    3 CAX  CAV  HAQ
CONECT      CAV    3 CAU  NAQ  CAT
CONECT      CAT    3 CAV  CAK  CAL
CONECT      CAK    3 CAT  CAG  HAK
CONECT      CAG    3 CAK  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAL    3 CAT  CAH  HAL
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAQ    1 NAQ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
END   
HET    FQW             43
HETNAM     FQW 2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin
HETNAM   2 FQW -4(7H)-one
FORMUL      FQW    C20 H18 N4 O1

RESIDUE   FQX     20
CONECT      OAA    1 CAJ
CONECT      CAJ    3 OAA  CAK  NAG
CONECT      CAK    3 CAJ  OAB  NAH
CONECT      OAB    1 CAK
CONECT      NAH    3 CAK  CAN HNAH
CONECT      CAN    3 NAH  CAE  CAM
CONECT      CAE    3 CAN  CAO  HAE
CONECT      CAO    3 CAE  NAP  CAL
CONECT      NAP    3 CAO  OAC  OAI
CONECT      OAC    1 NAP
CONECT      OAI    2 NAP  NAF
CONECT      NAF    2 OAI  CAL
CONECT      CAL    3 CAO  NAF  CAD
CONECT      CAD    3 CAL  CAM  HAD
CONECT      CAM    3 CAN  CAD  NAG
CONECT      NAG    3 CAJ  CAM HNAG
CONECT     HNAH    1 NAH
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HNAG    1 NAG
END   
HET    FQX             20
HETNAM     FQX [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-
HETNAM   2 FQX oxide
FORMUL      FQX    C8 H4 N4 O4

RESIDUE   FQY     34
CONECT      C4     3 C5   C3   H1
CONECT      C6     3 C7   C3   H2
CONECT      C5     3 C4   C8   H3
CONECT      C7     3 C6   C8   H4
CONECT      C3     3 C4   C6   S2
CONECT      C8     3 C5   C7   SE9
CONECT      C13    4 C12  C14  H5   H6
CONECT      C12    4 C13  C11  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C15    4 C14  C10  H13  H14
CONECT      C10    4 C11  C15  SE9  H15
CONECT      N16    3 S2   H16  H17
CONECT      O1     1 S2
CONECT      O17    1 S2
CONECT      S2     4 C3   N16  O1   O17
CONECT      SE9    2 C8   C10
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C10
CONECT      H16    1 N16
CONECT      H17    1 N16
END   
HET    FQY             34
HETNAM     FQY 4-(cyclohexylselanyl)benzene-1-sulfonamide
FORMUL      FQY    C12 H17 N1 O2 S1 Se1

RESIDUE   FQZ     26
CONECT      O16    1 C14
CONECT      C14    3 O16  O15  C5
CONECT      O15    2 C14  H1
CONECT      C5     4 C14  C6   C4   H2
CONECT      C6     4 C5   C1   H3   H4
CONECT      C1     4 C6   C21  C2   H5
CONECT      C21    4 C1   H6   H7   H14
CONECT      C4     4 C5   C3   H8   H9
CONECT      C3     4 C4   O19  C2   H10
CONECT      O19    2 C3   H11
CONECT      C2     4 C1   C3   O17  H12
CONECT      O17    2 C2   H13
CONECT      H1     1 O15
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 O19
CONECT      H12    1 C2
CONECT      H13    1 O17
CONECT      H14    1 C21
END   
HET    FQZ             26
HETNAM     FQZ (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyc
HETNAM   2 FQZ lohexane-1-carboxylic acid
FORMUL      FQZ    C8 H14 O4

RESIDUE   FR0     40
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   N4   C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   N10
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      N10    3 C5   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  S15  C18
CONECT      S15    2 C12  C16
CONECT      C16    3 S15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C16  N20  C23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  S22  N26
CONECT      S22    2 C21  C23
CONECT      C23    3 C19  S22  H23
CONECT      N26    2 C21  C27
CONECT      C27    3 N26  N28  N29
CONECT      N28    3 C27 H281 H282
CONECT      N29    3 C27 H291 H292
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    FR0             40
HETSYN     FR0 FR117016
HETNAM     FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL
HETNAM   2 FR0 )-1,3-THIAZOL-2-YL)GUANIDINE
FORMUL      FR0    C16 H15 N7 S2

RESIDUE   FR1     73
CONECT      C1     3 C2   C9   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N5   O6
CONECT      N5     3 C4   C37  HN5
CONECT      O6     1 C4
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C23
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 N19  C22 H231 H232
CONECT      C24    3 C20  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    3 C27  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  F34  F35  F36
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      F36    1 C33
CONECT      C37    4 N5   C38 H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HN5    1 N5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 O40
END   
HET    FR1             73
HETNAM     FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL
HETNAM   2 FR1 -2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2
HETNAM   3 FR1 -METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID
FORMUL      FR1    C26 H33 F3 N4 O7

RESIDUE   FR2     36
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    FR2             36
HETSYN     FR2 FR221647
HETNAM     FR2 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-
HETNAM   2 FR2 4-CARBOXAMIDE
FORMUL      FR2    C14 H17 N3 O2

RESIDUE   FR3     42
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C2
CONECT      C29    3 C22  C28  C4
CONECT      C2     3 C28  C6   H2
CONECT      C4     3 C29  C7   H4
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FR3             42
HETSYN     FR3 FR230513
HETNAM     FR3 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMID
HETNAM   2 FR3 AZOLE-4-CARBOXAMIDE
FORMUL      FR3    C18 H19 N3 O2

RESIDUE   FR4     60
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C11  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C6   C7   C9
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
END   
HET    FR4             60
HETSYN     FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-
HETSYN   2 FR4 1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE; FR233624
HETNAM     FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMIN
HETNAM   2 FR4 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR4    C25 H27 N5 O3

RESIDUE   FR5     66
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14 H15O
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C12  H61  H62
CONECT      C9     3 C15  C17  H9
CONECT      C15    3 C9   C10  H15
CONECT      C10    3 C15  C16  N11
CONECT      C16    3 C10  C11  N13
CONECT      C11    3 C16  C17  H11
CONECT      C17    3 C9   C11  H17
CONECT      N11    2 C10  C12
CONECT      C12    3 C6   N11  N13
CONECT      N13    3 C16  C12  C7
CONECT      C7     4 N13  H71  H72  H73
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H15O    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FR5             66
HETSYN     FR5 FR235999
HETNAM     FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMI
HETNAM   2 FR5 DAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IM
HETNAM   3 FR5 IDAZOLE-4-CARBOXAMIDE
FORMUL      FR5    C27 H29 N7 O3

RESIDUE   FR6     45
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C2
CONECT      C29    3 C22  C28  C4
CONECT      C2     3 C28  C6   H2
CONECT      C4     3 C29  C7   H4
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT      C9     4 C14  H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    FR6             45
HETSYN     FR6 FR233623
HETNAM     FR6 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-
HETNAM   2 FR6 IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR6    C19 H21 N3 O2

RESIDUE   FR7     39
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C2  H181 H182
CONECT      C2     4 C18  C22  H21  H22
CONECT      C22    3 C2   C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  CL1
CONECT      C29    3 C22  C28  CL2
CONECT      CL1    1 C28
CONECT      CL2    1 C29
CONECT      C9     4 C14  H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    FR7             39
HETSYN     FR7 FR239087
HETNAM     FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPR
HETNAM   2 FR7 OPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR7    C15 H17 Cl2 N3 O2

RESIDUE   FR8     66
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C16  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C7   C9   C17
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      C16    4 C6   C17 H161 H162
CONECT      C17    4 C11  C16 H171 H172
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    FR8             66
HETSYN     FR8 FR235380
HETNAM     FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMIN
HETNAM   2 FR8 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR8    C27 H31 N5 O3

RESIDUE   FR9     59
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   N3
CONECT      O1     1 C2
CONECT      N3     3 C2   C6   HN3
CONECT      C6     4 N3   C11  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C6   C7   C9
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
END   
HET    FR9             59
HETSYN     FR9 FR236913
HETNAM     FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-
HETNAM   2 FR9 YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR9    C24 H26 N6 O3

RESIDUE   FRA     54
CONECT      C22    4 C1  H221 H222 H223
CONECT      C1     3 C22  O3   N1
CONECT      O3     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   N5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N5     3 C5   C11  C8
CONECT      C11    3 N5   C10  O11
CONECT      C10    4 C11  C9   C12  H10
CONECT      C9     4 C10  C8   C15  H9
CONECT      C8     3 N5   C9   O8
CONECT      O11    1 C11
CONECT      O8     1 C8
CONECT      C12    4 C10  C17  C13  H12
CONECT      C17    4 C12  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13  C15 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C9   C16  C14  N15
CONECT      N15    3 C15  C18  HN5
CONECT      C18    3 N15  O18  O19
CONECT      O18    1 C18
CONECT      O19    2 C18  C19
CONECT      C19    4 O19  C20 H191 H192
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      O21    2 C20  HO1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN5    1 N15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO1    1 O21
END   
HET    FRA             54
HETNAM     FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.
HETNAM   2 FRA 2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
FORMUL      FRA    C21 H23 N3 O7

RESIDUE   FRB     69
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C12  H5
CONECT      C6     4 C5   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      C12    3 C5   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C23    4 N18  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C20  C22  C24  H21
CONECT      C24    3 C21  N25  C28
CONECT      N25    3 C24  N26  H25
CONECT      N26    2 N25  C27
CONECT      C28    3 C24  C27  H28
CONECT      C27    3 N26  C28  C29
CONECT      C29    3 C27  C34  C30
CONECT      C34    3 C29 CL36  C33
CONECT     CL36    1 C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C34  C32 CL35
CONECT     CL35    1 C33
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H25    1 N25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    FRB             69
HETSYN     FRB SP2456
HETNAM     FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZO
HETNAM   2 FRB L-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAM
HETNAM   3 FRB IDE
FORMUL      FRB    C25 H33 Cl2 N7 O2

RESIDUE   FRC     46
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C2  H181 H182
CONECT      C2     4 C18  O1   H21  H22
CONECT      C9     4 C14  H91  H92  H93
CONECT      O1     2 C2   C19
CONECT      C11    3 C17  C6   H11
CONECT      C17    3 C11  C12  H17
CONECT      C12    3 C17  C4   C7
CONECT      C4     3 C12  C15  C10
CONECT      C15    3 C4   C6   H15
CONECT      C6     3 C11  C15  H6
CONECT      C7     3 C12  C16  H7
CONECT      C16    3 C7   C19  H16
CONECT      C19    3 O1   C16  C10
CONECT      C10    3 C4   C19  H10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H10    1 C10
END   
HET    FRC             46
HETSYN     FRC FR247581
HETNAM     FRC 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-
HETNAM   2 FRC 1H-IMIDAZONE-4-CARBOXAMIDE
FORMUL      FRC    C19 H21 N3 O3

RESIDUE   FRD     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FRD             23
HETNAM     FRD 1-PHENYL-2-AMINOPROPANE
FORMUL      FRD    C9 H13 N1

RESIDUE   FRE    106
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H4
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H3
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H2
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  HO7
CONECT      O8A    2 P3B  HO8
CONECT      O9A    1 P3B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP  H11  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C9
CONECT      C1     3 C2   C6   O12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O13
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 S1P  C8   O10
CONECT      O10    1 C9
CONECT      O11    2 C2  H111
CONECT      O12    2 C1  H112
CONECT      O13    2 C6   C13
CONECT      C13    4 O13 H131 H132 H133
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H3     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H2     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT      H11    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H6     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 O11
CONECT     H112    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    FRE            106
HETNAM     FRE FERULOYL COENZYME A
FORMUL      FRE    C31 H44 N7 O20 P3 S1

RESIDUE   FRF     44
CONECT      N      3 C1A  HN1  HN2
CONECT      C1A    4 N    CT   CB   H1A
CONECT      CT     4 C1A  N1  HTC1 HTC2
CONECT      CB     4 C1A  CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 CT   C2A  H1
CONECT      C2A    4 N1   CT1  CB1  H2A
CONECT      CT1    3 C2A  O    OXT
CONECT      O      1 CT1
CONECT      CB1    4 C2A  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD3  CD4
CONECT      CD3    3 CG1  CE3  HD3
CONECT      CD4    3 CG1  CE4  HD4
CONECT      CE3    3 CD3  CZ1  HE3
CONECT      CE4    3 CD4  CZ1  HE4
CONECT      CZ1    3 CE3  CE4  HZ1
CONECT      OXT    2 CT1  HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1A    1 C1A
CONECT     HTC1    1 CT
CONECT     HTC2    1 CT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      H2A    1 C2A
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ1    1 CZ1
CONECT      HXT    1 OXT
END   
HET    FRF             44
HETNAM     FRF PHE-REDUCED-PHE
FORMUL      FRF    C18 H22 N2 O2

RESIDUE   FRG     63
CONECT      N33    2 C31  H33
CONECT      C31    3 N33  N32  N29
CONECT      N32    3 C31 H321 H322
CONECT      N29    3 C31  C30  C28
CONECT      C30    4 N29  C24 H301 H302
CONECT      C28    4 N29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C24 H261 H262
CONECT      C24    4 C30  C26  C23  H24
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    3 C23  O25  N21
CONECT      O25    1 C22
CONECT      N21    3 C22  C16  H21
CONECT      C16    4 N21  C17  C15  H16
CONECT      C17    3 C16  O19  O18
CONECT      O19    1 C17
CONECT      O18    2 C17  C20
CONECT      C20    4 O18 H201 H202 H203
CONECT      C15    4 C16  C12 H151 H152
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     2 C9   C7
CONECT      C7     2 C8   C4
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H33    1 N33
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 N21
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    FRG             63
HETSYN     FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY
HETSYN   2 FRG L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
HETNAM     FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-P
HETNAM   2 FRG HENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER
FORMUL      FRG    C26 H30 N4 O3

RESIDUE   FRH     82
CONECT      O45    1 C26
CONECT      C26    3 O45  C25  N2
CONECT      C25    4 C26  C32  N5   H25
CONECT      C32    4 C25  C36 H321 H322
CONECT      C36    4 C32  C38  C37  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C37    4 C36 H371 H372 H373
CONECT      N5     3 C25  C17  HN5
CONECT      C17    3 N5   N4   N1
CONECT      N4     3 C17 HN41 HN42
CONECT      N1     2 C17  HN1
CONECT      N2     3 C26  C28  HN2
CONECT      C28    4 N2   C14 H281 H282
CONECT      C14    3 C28  O44  N6
CONECT      O44    1 C14
CONECT      N6     3 C14  C22  C29
CONECT      C22    4 N6   C15 H221 H222
CONECT      C15    4 C22  C19 H151 H152
CONECT      C19    4 C15  C27  C23  H19
CONECT      C27    4 C19  C29 H271 H272
CONECT      C29    4 N6   C27 H291 H292
CONECT      C23    3 C19  C11  N3
CONECT      C11    3 C23  C13  H11
CONECT      C13    3 C11  N7   C24
CONECT      N7     2 C13  N3
CONECT      N3     3 C23  N7   C34
CONECT      C34    4 N3  H341 H342 H343
CONECT      C24    3 C13  C10  C21
CONECT      C10    3 C24  C33  H10
CONECT      C21    3 C24  CL8  C16
CONECT      CL8    1 C21
CONECT      C16    3 C21  CL9  C30
CONECT      CL9    1 C16
CONECT      C30    3 C16  C33  O43
CONECT      C33    3 C10  C30  H33
CONECT      O43    2 C30  C35
CONECT      C35    4 O43  C18 H351 H352
CONECT      C18    3 C35  C39  O42
CONECT      C39    3 C18  C12  H39
CONECT      O42    2 C18  C31
CONECT      C31    3 O42  C12  C20
CONECT      C12    3 C39  C31  H12
CONECT      C20    3 C31  O40  O41
CONECT      O40    2 C20  H40
CONECT      O41    1 C20
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H11    1 C11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H10    1 C10
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H39    1 C39
CONECT      H12    1 C12
CONECT      H40    1 O40
END   
HET    FRH             82
HETNAM     FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTAN
HETNAM   2 FRH OYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3
HETNAM   3 FRH -YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID
FORMUL      FRH    C30 H37 Cl2 N7 O6

RESIDUE   FRI     89
CONECT      O47    1 C30
CONECT      C30    3 O47  C29  N2
CONECT      C29    4 C30  N3  H291 H292
CONECT      N3     3 C29  C27  HN3
CONECT      C27    3 N3   O46  C26
CONECT      O46    1 C27
CONECT      C26    4 C27  C41  N7   H26
CONECT      C41    4 C26  C32 H411 H412
CONECT      C32    4 C41  C37  C36  H32
CONECT      C37    4 C32 H371 H372 H373
CONECT      C36    4 C32 H361 H362 H363
CONECT      N7     3 C26  C24  HN7
CONECT      C24    3 N7   N5   N4
CONECT      N5     2 C24  HN5
CONECT      N4     3 C24 HN41 HN42
CONECT      N2     3 C30  C31  C43
CONECT      C31    4 N2   C39 H311 H312
CONECT      C39    4 C31  C19 H391 H392
CONECT      C19    4 C39  C21  C23  H19
CONECT      C21    4 C19  C43 H211 H212
CONECT      C43    4 N2   C21 H431 H432
CONECT      C23    3 C19  N8   C13
CONECT      N8     3 C23  C38  N6
CONECT      C38    4 N8  H381 H382 H383
CONECT      N6     2 N8   C14
CONECT      C13    3 C23  C14  H13
CONECT      C14    3 N6   C13  C11
CONECT      C11    3 C14  C15  C34
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C20  H17
CONECT      C20    3 C17  C33  O45
CONECT      C33    3 C20  C34  CL9
CONECT      C34    3 C11  C33 CL10
CONECT     CL10    1 C34
CONECT      CL9    1 C33
CONECT      O45    2 C20  C40
CONECT      C40    4 O45  C22 H401 H402
CONECT      C22    3 C40  C28  C16
CONECT      C28    3 C22  C25  H28
CONECT      C25    3 C28  C35  H25
CONECT      C35    3 C25  C18  N1
CONECT      C18    3 C35  C16  H18
CONECT      C16    3 C22  C18  H16
CONECT      N1     3 C35  C12  HN1
CONECT      C12    3 N1   O44  C42
CONECT      O44    1 C12
CONECT      C42    4 C12 H421 H422 H423
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN7    1 N7
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    FRI             89
HETSYN     FRI SP4160
HETNAM     FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACET
HETNAM   2 FRI YLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYR
HETNAM   3 FRI AZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE
FORMUL      FRI    C33 H42 Cl2 N8 O4

RESIDUE   FRJ     60
CONECT      O36    1 S33
CONECT      S33    4 O36  O35  N34  C30
CONECT      O35    1 S33
CONECT      N34    3 S33  C37  H34
CONECT      C37    3 N34  N38  S41
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H39
CONECT      C40    3 C39  S41  H40
CONECT      S41    2 C37  C40
CONECT      C30    3 S33  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C27  H32
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C32  C28  N16
CONECT      N16    3 C27  S15  H16
CONECT      S15    4 N16  O17  O18  C2
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C2     3 S15  C1   C3
CONECT      C1     3 C2   C4   H1
CONECT      C3     3 C2   C6   H3
CONECT      C6     3 C3   O7   C5
CONECT      O7     2 C6   C8
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C1   C5   H4
CONECT      C9     3 C5   C8   C10
CONECT      C8     3 O7   C9   C13
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C10    3 C9   O12  C11
CONECT      O12    1 C10
CONECT      C11    3 C10  C19  C23
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19 BR26  C21
CONECT     BR26    1 C20
CONECT      C21    3 C20  O25  C22
CONECT      O25    2 C21  H25
CONECT      C22    3 C21  C23 BR24
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C22
CONECT      H34    1 N34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H16    1 N16
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H19    1 C19
CONECT      H25    1 O25
CONECT      H23    1 C23
END   
HET    FRJ             60
HETNAM     FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 FRJ SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE
FORMUL      FRJ    C26 H19 Br2 N3 O7 S3

RESIDUE   FRK     49
CONECT      C1     3 S2   N5   N7
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   N5   C21
CONECT      N5     2 C1   C4
CONECT      C6     3 C3   C31  C35
CONECT      N7     3 C1   C8   HN7
CONECT      C8     3 N7   C9   O10
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C8
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      C21    3 C4   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O40
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C6   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O41
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C6   C34  H35
CONECT      O40    2 C24  H40
CONECT      O41    2 C33  H41
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H40    1 O40
CONECT      H41    1 O41
END   
HET    FRK             49
HETSYN     FRK FR104783
HETNAM     FRK N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE
FORMUL      FRK    C21 H22 N2 O3 S1

RESIDUE   FRL     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      CL7    1 C6
CONECT      C8     3 C3   N9   O12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C10  O12  C16
CONECT      O12    2 C8   C11
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  N22  H19
CONECT      C20    4 C19  O21  C23  H20
CONECT      O21    2 C20  H21
CONECT      N22    3 C19  C24  C27
CONECT      C23    4 C20 H231 H232 H233
CONECT      C24    3 N22  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C28
CONECT      C27    3 N22  C26  H27
CONECT      C28    3 C26  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    FRL             51
HETSYN     FRL FR266364
HETNAM     FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL
HETNAM   2 FRL ]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FRL    C22 H21 Cl1 N4 O3

RESIDUE   FRM     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N10    2 C3   C11
CONECT      C11    3 N10  N12  C17
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 C4   N12  O14
CONECT      O14    1 C13
CONECT      C17    4 C11  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  N26 H231 H232
CONECT      N26    3 C23  C29  C33
CONECT      C29    4 N26  C30 H291 H292
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C40
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N26  C32 H331 H332
CONECT      C40    3 C31  C42  C46
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  F1
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C40  C45  H46
CONECT      C7     4 C2   H71  H72  H73
CONECT      F1     1 C44
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FRM             52
HETNAM     FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PR
HETNAM   2 FRM OPYL}-8-METHYL-4(3H)-QUINAZOLINONE
FORMUL      FRM    C23 H24 F1 N3 O1

RESIDUE   FRO     33
CONECT      C8     4 C9   C7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C7
CONECT      C7     4 C8   O11  C5   H7
CONECT      C5     3 C7   S6   C4
CONECT      S6     2 C5   C2
CONECT      C4     3 C5   C12  N3
CONECT      C12    3 C4   O13  O14
CONECT      O13    1 C12
CONECT      O14    1 C12
CONECT      N3     3 C4   C2   C15
CONECT      C2     4 S6   N3   C1   H2
CONECT      C1     4 C2   C15  C17  H1
CONECT      C15    3 N3   C1   O16
CONECT      O16    1 C15
CONECT      C17    4 C1   C18  O19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    2 C17  H19
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 O19
END   
HET    FRO             33
HETSYN     FRO FAROM
HETNAM     FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDR
HETNAM   2 FRO OFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CAR
HETNAM   3 FRO BOXYLATE
FORMUL      FRO    C12 H14 N1 O5 S1 1-

RESIDUE   FRP     82
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C33  C29  H28
CONECT      C27    3 C26  C22  H27
CONECT      C26    3 C27  C25  N3
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C24  C22  F1
CONECT      C22    3 C27  C23  H22
CONECT      C16    4 C15  C18  N4   H16
CONECT      C17    4 C15  C32 H171 H172
CONECT      C20    3 N3   O3   C19
CONECT      C15    4 C16  C17  N2   H15
CONECT      C12    3 C5   N2   O2
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C11    4 C13  C8  H111 H112
CONECT      C10    4 C14  C9  H101 H102
CONECT      C9     4 C10  N1   H91  H92
CONECT      C8     4 C11  N1   H81  H82
CONECT      C7     3 C3   O1   N1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C12  C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C7   C4   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      F1     1 C23
CONECT      C25    3 C26  C24  H25
CONECT      N3     3 C26  C20  HN3
CONECT      O3     1 C20
CONECT      C19    4 C20  C21  C18  H19
CONECT      C21    4 C19 H211 H212 H213
CONECT      C18    4 C16  C19 H181 H182
CONECT      N4     3 C16 HN41 HN42
CONECT      C32    3 C31  C17  C33
CONECT      C33    3 C28  C32  H33
CONECT      C29    3 C30  C28  H29
CONECT      N2     3 C15  C12  HN2
CONECT      O2     1 C12
CONECT      O1     1 C7
CONECT      N1     3 C9   C8   C7
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H15    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H25    1 C25
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN2    1 N2
END   
HET    FRP             82
HETNAM     FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL
HETNAM   2 FRP -6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
FORMUL      FRP    C33 H41 F1 N4 O3

RESIDUE   FRQ     53
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   F53
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C3   C11  C16
CONECT      C11    3 N10  N12  O15
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 C4   N12  O14
CONECT      O14    1 C13
CONECT      O15    1 C11
CONECT      C16    4 N10  C17 H161 H162
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  N26 H231 H232
CONECT      N26    3 C23  C29  C33
CONECT      C29    4 N26  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  C40
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 N26  C32 H331 H332
CONECT      C40    3 C31  C42  C46
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C40  C45  H46
CONECT      F53    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    FRQ             53
HETNAM     FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUT
HETNAM   2 FRQ YL]QUINAZOLINE-2,4(1H,3H)-DIONE
FORMUL      FRQ    C23 H24 F1 N3 O2

RESIDUE   FRR     48
CONECT      C11    3 C2   C16  O46
CONECT      C2     3 C11  C3   C26
CONECT      C3     3 C2   C14  C23
CONECT      C14    3 C3   C15  H14
CONECT      C15    3 C14  C16  O48
CONECT      C16    3 C11  C15  H16
CONECT      C23    3 C3   C17  H23
CONECT      C17    3 C23  C34  H17
CONECT      O15    2 C26  C31
CONECT      C26    3 C2   O15  O38
CONECT      C31    4 O15  C18  C62  H31
CONECT      C18    4 C31  C42 H181 H182
CONECT      C24    4 C34  C39  O42  H24
CONECT      C34    4 C17  C24 H341 H342
CONECT      C39    4 C24  C40  O44  H39
CONECT      C40    3 C39  C41  O40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C18  C41  H1
CONECT      O38    1 C26
CONECT      O40    1 C40
CONECT      O42    2 C24  H42
CONECT      O44    2 C39  H44
CONECT      O46    2 C11  H46
CONECT      O48    2 C15  C59
CONECT      C59    4 O48 H591 H592 H593
CONECT      C62    4 C31 H621 H622 H623
CONECT      H46    1 O46
CONECT      H16    1 C16
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H24    1 C24
CONECT      H42    1 O42
CONECT      H39    1 C39
CONECT      H44    1 O44
CONECT      H41    1 C41
CONECT      H1     1 C42
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H31    1 C31
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
END   
HET    FRR             48
HETNAM     FRR (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL
HETNAM   2 FRR -3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8
HETNAM   3 FRR H)-DIONE
FORMUL      FRR    C19 H22 O7

RESIDUE   FRS     51
CONECT      N33    3 N35  C32  H17
CONECT      N29    3 C30  C28 HN29
CONECT      C30    3 N29  N35  N31
CONECT      C28    3 N29  C27  N26
CONECT      C27    3 C28  C23  H27
CONECT      C23    3 C27  N22  N24
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C15    3 N14  N17  S16
CONECT      C12    3 O13  N11  N14
CONECT      C10    3 C5   C3   N11
CONECT      C5     3 C10  C6   O4
CONECT      C6     4 C5   F9   F8   F7
CONECT      C3     3 C10  C2   H3
CONECT      C2     3 C3   C1   O4
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O13    1 C12
CONECT      N11    3 C12  C10 HN11
CONECT      F9     1 C6
CONECT      F8     1 C6
CONECT      F7     1 C6
CONECT      O4     2 C5   C2
CONECT      N14    2 C15  C12
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 C20  C18  S16
CONECT      S16    2 C15  C19
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C23  C21 HN22
CONECT      N26    2 C28  C25
CONECT      C25    3 N26  N24  H25
CONECT      N24    2 C23  C25
CONECT      N35    2 N33  C30
CONECT      C32    3 N33  N31  H32
CONECT      N31    2 C30  C32
CONECT     HN29    1 N29
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN11    1 N11
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H17    1 N33
END   
HET    FRS             51
HETNAM     FRS 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2
HETNAM   2 FRS -{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}e
HETNAM   3 FRS thyl)-1,3-thiazol-2(3H)-ylidene]urea
FORMUL      FRS    C18 H17 F3 N10 O2 S1

RESIDUE   FRT     56
CONECT      C1     3 N2   C6   C20
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  N15  O29  O30
CONECT      N15    3 S14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      C20    3 C1   N21  C24
CONECT      N21    3 C20  C22  C25
CONECT      C22    3 N21  N23  C28
CONECT      N23    2 C22  C24
CONECT      C24    3 C20  N23  H24
CONECT      C25    4 N21  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C22 H281 H282 H283
CONECT      O29    1 S14
CONECT      O30    1 S14
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    FRT             56
HETNAM     FRT N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H
HETNAM   2 FRT -IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
FORMUL      FRT    C20 H26 N6 O3 S1

RESIDUE   FRU     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C2   C5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    FRU             24
HETSYN     FRU beta-D-fructose; D-fructose; fructose
HETNAM     FRU beta-D-fructofuranose
FORMUL      FRU    C6 H12 O6

RESIDUE   FRV     47
CONECT      C13    3 C8   C12  H13
CONECT      N21    3 C25  C22  C20
CONECT      C25    4 N21  C26  C30  H25
CONECT      C22    3 N21  C28  N23
CONECT      C28    4 C22 H281 H282 H283
CONECT      C26    4 C25  C30 H261 H262
CONECT      C6     3 C1   C5   H6
CONECT      C1     3 C6   C20  N2
CONECT      C20    3 N21  C1   C24
CONECT      C24    3 C20  N23  H24
CONECT      C5     3 C6   N4   H5
CONECT      C8     3 C13  C9   N7
CONECT      C3     3 N2   N7   N4
CONECT      N2     2 C1   C3
CONECT      C16    4 N15 H161 H162 H163
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  S14  C12
CONECT      O30    1 S14
CONECT      S14    4 C11  O30  O29  N15
CONECT      O29    1 S14
CONECT      N15    3 C16  S14  H15
CONECT      C12    3 C13  C11  H12
CONECT      N7     3 C8   C3   H7
CONECT      N4     2 C5   C3
CONECT      N23    2 C22  C24
CONECT      C30    4 C25  C26 H301 H302
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    FRV             47
HETNAM     FRV 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDI
HETNAM   2 FRV N-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE
FORMUL      FRV    C18 H20 N6 O2 S1

RESIDUE   FRW     66
CONECT      O6     1 C4
CONECT      C4     3 O6   O5   C3
CONECT      O5     2 C4   HO5
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C9   H1
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C23  C20
CONECT      C23    4 N19  C22  H23 H23A
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 N19  C21  C24  H20
CONECT      C24    3 C20  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C31    3 C27  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  F36  F34  F35
CONECT      F36    1 C33
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    FRW             66
HETNAM     FRW 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluor
HETNAM   2 FRW o-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]
HETNAM   3 FRW butan-2-yl]carbamoyl]benzoic acid
FORMUL      FRW    C24 H30 F3 N3 O6

RESIDUE   FRX     49
CONECT      O26    1 C22
CONECT      C22    3 O26  N22  C21
CONECT      N22    3 C22  C24 HN22
CONECT      C24    4 N22  C25 H241 H242
CONECT      C25    4 C24  O25 H251 H252
CONECT      O25    2 C25 HO25
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C19  C17
CONECT      C19    3 N17  O19  C13
CONECT      O19    1 C19
CONECT      C17    3 N17  C31  C16
CONECT      C31    3 C17  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C16    3 C17  C28  C15
CONECT      C28    3 C29  C16  H28
CONECT      C15    4 C16  C13 H151 H152
CONECT      C13    4 C19  C15  N11  H13
CONECT      N11    3 C13  C11 HN11
CONECT      C11    3 N11  O13  C7
CONECT      O13    1 C11
CONECT      C7     3 C11  N8   C6
CONECT      N8     3 C7   C3   HN8
CONECT      C3     3 N8   C4   S2
CONECT      C4     3 C3   C6   C5
CONECT      C6     3 C7   C4   H6
CONECT      C5     3 C4   C1   H5
CONECT      S2     2 C3   C1
CONECT      C1     3 C5   S2   CL
CONECT      CL     1 C1
CONECT     HN22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HO25    1 O25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT      HN8    1 N8
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    FRX             49
HETNAM     FRX (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-
HETNAM   2 FRX 2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]
HETNAM   3 FRX PYRROLE-5-CARBOXAMIDE
FORMUL      FRX    C20 H19 Cl1 N4 O4 S1

RESIDUE   FRY     42
CONECT      C1     4 C5   S2   CL   H1
CONECT      C7     3 C6   C10  N8
CONECT      C6     3 C7   C4   H6
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C6   C5   C3
CONECT      C3     3 C4   N8   S2
CONECT      C10    3 C7   N11  O13
CONECT      C12    4 C14  C18  N11  H12
CONECT      C16    3 C15  N17  C24
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    3 C16  C14  C27
CONECT      C18    3 C12  O19  N17
CONECT      O19    1 C18
CONECT      C20    4 C21  N17 H201 H202
CONECT      O22    1 C21
CONECT      C21    3 C20  O22  N23
CONECT      N23    3 C21 H231 H232
CONECT      N17    3 C16  C18  C20
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C15  C26  H27
CONECT      N11    3 C10  C12 HN11
CONECT      O13    1 C10
CONECT      N8     2 C7   C3
CONECT      S2     2 C1   C3
CONECT      CL     1 C1
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN11    1 N11
END   
HET    FRY             42
HETNAM     FRY (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRA
HETNAM   2 FRY HYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-
HETNAM   3 FRY CARBOXAMIDE
FORMUL      FRY    C18 H15 Cl1 N4 O3 S1

RESIDUE   FRZ     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 N3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C22  N26
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    3 C10  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  N29
CONECT      N25    2 C24  N26
CONECT      N26    2 C10  N25
CONECT      C27    3 C23  N28  N30
CONECT      N28    2 C27  N29
CONECT      N29    3 C24  N28  H29
CONECT      N30    3 C27 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    FRZ             38
HETSYN     FRZ FR180204
HETNAM     FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4
HETNAM   2 FRZ -C]PYRIDAZIN-3-AMINE
FORMUL      FRZ    C18 H13 N7

RESIDUE   FS0      6
CONECT      FE1    2 S1   S2
CONECT      FE2    3 S1   S2   S5
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
CONECT      S5     2 FE2  H1
CONECT      H1     1 S5
END   
HET    FS0              6
HETNAM     FS0 FE2/S3 CLUSTER
FORMUL      FS0    Fe2 H1 S3

RESIDUE   FS1      2
CONECT      FE     1 S1
CONECT      S1     1 FE
END   
HET    FS1              2
HETNAM     FS1 IRON/SULFUR CLUSTER
FORMUL      FS1    Fe1 S1

RESIDUE   FS2      9
CONECT      FE5    4 FE6  S5   S6   O1
CONECT      FE7    2 O9   O1
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
CONECT      O8     2 FE6  FE8
CONECT      O9     2 FE7  FE8
CONECT      O1     3 FE5  FE7  FE8
END   
HET    FS2              9
HETNAM     FS2 FE-S-O HYBRID CLUSTER
FORMUL      FS2    Fe4 O3 S2

RESIDUE   FS3      7
CONECT      S1     2 FE1  FE2
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     2 FE1  FE3
CONECT      S4     2 FE2  FE3
END   
HET    FS3              7
HETNAM     FS3 FE3-S4 CLUSTER
FORMUL      FS3    Fe3 S4

RESIDUE   FS4      8
CONECT      S1     3 FE1  FE2  FE4
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     3 FE2  FE3  FE4
END   
HET    FS4              8
HETNAM     FS4 IRON/SULFUR CLUSTER
FORMUL      FS4    Fe4 S4

RESIDUE   FS5     21
CONECT      S8     3 FE6  FE7  FE8
CONECT      FE6    3 S8   S6   S5
CONECT      FE7    3 S8   S6   S7
CONECT      S6     3 FE6  FE7  FE5
CONECT      FE8    4 S8   S7   S5   S9
CONECT      S7     3 FE7  FE8  FE5
CONECT      FE5    3 S6   S7   S5
CONECT      S5     3 FE6  FE8  FE5
CONECT      FE4    4 S4   S1   S3   S13
CONECT      S4     3 FE4  FE9  FE2
CONECT      FE9    3 S4   S2   S1
CONECT      FE2    3 S4   S2   S3
CONECT      S2     3 FE9  FE2  FE1
CONECT      S1     3 FE4  FE9  FE1
CONECT      S3     3 FE4  FE2  FE1
CONECT      FE1    3 S2   S1   S3
CONECT      S13    2 FE4  S12
CONECT      S12    2 S13  S11
CONECT      S11    2 S12  S10
CONECT      S10    2 S11  S9
CONECT      S9     2 FE8  S10
END   
HET    FS5             21
HETSYN     FS5 PENTASULFIDE-LINKED IRON CUBANES
HETNAM     FS5 IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS
FORMUL      FS5    Fe8 S13

RESIDUE   FS6     41
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C12  N05
CONECT      C06    3 C07  C08  N05
CONECT      C07    4 C06  H6   H7   H8
CONECT      C08    3 C03  C06  C09
CONECT      C09    3 C08  C11  O10
CONECT      C11    4 C09  H9   H10  H11
CONECT      C12    3 C04  C13  N20
CONECT      C13    3 C12  S14  H12
CONECT      C15    3 C16  N20  S14
CONECT      C16    4 C15  C17  H13  H14
CONECT      C17    4 C16  N18  H15  H16
CONECT      C19    4 N18  H17  H18  H19
CONECT      N05    3 C04  C06  H20
CONECT      N18    3 C17  C19  H21
CONECT      N20    2 C12  C15
CONECT      O10    1 C09
CONECT      S14    2 C13  C15
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 N05
CONECT      H21    1 N18
END   
HET    FS6             41
HETNAM     FS6 1-[4-ethyl-2-methyl-5-[2-[2-(methylamino)ethyl]-1,3-thi
HETNAM   2 FS6 azol-4-yl]-1~{H}-pyrrol-3-yl]ethanone
FORMUL      FS6    C15 H21 N3 O S

RESIDUE   FS7     58
CONECT      N01    2 C02  C33
CONECT      C02    3 N01  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 C07  C09  C27
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  C12
CONECT      C12    4 O11  C13  C14  H5
CONECT      C13    4 C12  H6   H7   H8
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H9
CONECT      C17    3 N16  C18  C26
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  S21  C25
CONECT      S21    4 C20  O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  H12  H13
CONECT      C25    3 C20  C26  H14
CONECT      C26    3 C17  C25  H15
CONECT      C27    3 C08  C28  C33
CONECT      C28    4 C27  C29  H16  H17
CONECT      C29    4 C28  C30  C31  H18
CONECT      C30    4 C29  H19  H20  H21
CONECT      C31    4 C29  C32  H22  H23
CONECT      C32    4 C31  C33  H24  H25
CONECT      C33    3 N01  C27  C32
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N16
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 N24
CONECT      H13    1 N24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
END   
HET    FS7             58
HETNAM     FS7 (2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)
HETNAM   2 FS7 -2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
FORMUL      FS7    C24 H25 N3 O5 S1

RESIDUE   FS8     66
CONECT      OAA    1 CBA
CONECT      OAB    1 CBB
CONECT      OAC    2 CAT HOAC
CONECT      OAD    2 CBM HOAD
CONECT      FAE    1 CBE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAM  CBD  HAI
CONECT      CAJ    3 CAP  CBC  HAJ
CONECT      CAK    3 CAG  CBG  HAK
CONECT      CAL    3 CAH  CBG  HAL
CONECT      CAM    3 CAI  CBE  HAM
CONECT      CAN    3 CAO  CBF  HAN
CONECT      CAO    3 CAN  CBH  HAO
CONECT      CAP    3 CAJ  CBK  HAP
CONECT      CAQ    3 CBC  CBI  HAQ
CONECT      CAR    3 CBD  CBJ  HAR
CONECT      CAS    3 CBF  CBL  HAS
CONECT      CAT    4 OAC  CBM  HAT HATA
CONECT      CAU    4 CAV  CBH  HAU HAUA
CONECT      CAV    4 CAU  CBI  HAV HAVA
CONECT      CAW    4 OAZ  CBM  HAW HAWA
CONECT      NAX    3 CBA  CBJ HNAX
CONECT      NAY    3 CBC  CBD HNAY
CONECT      OAZ    2 CAW  CBF
CONECT      CBA    3 OAA  NAX  CBG
CONECT      CBB    3 OAB  CBK  CBL
CONECT      CBC    3 CAJ  CAQ  NAY
CONECT      CBD    3 CAI  CAR  NAY
CONECT      CBE    3 FAE  CAM  CBJ
CONECT      CBF    3 CAN  CAS  OAZ
CONECT      CBG    3 CAK  CAL  CBA
CONECT      CBH    3 CAO  CAU  CBL
CONECT      CBI    3 CAQ  CAV  CBK
CONECT      CBJ    3 CAR  NAX  CBE
CONECT      CBK    3 CAP  CBB  CBI
CONECT      CBL    3 CAS  CBB  CBH
CONECT      CBM    4 OAD  CAT  CAW  HBM
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT      HBM    1 CBM
END   
HET    FS8             66
HETNAM     FS8 N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-di
HETNAM   2 FS8 hydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophe
HETNAM   3 FS8 nyl}benzamide
FORMUL      FS8    C31 H27 F1 N2 O5

RESIDUE   FS9     45
CONECT      N01    2 C02  C28
CONECT      C02    3 N01  N03  H1
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  C24
CONECT      N05    3 C04  C06  C23
CONECT      C06    4 N05  C07  H2   H3
CONECT      C07    4 C06  C08  H4   H5
CONECT      C08    4 C07  C09  C22  H6
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  H7
CONECT      C12    3 N11  C13  C21
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 C14  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C12  C20  H11
CONECT      C22    4 C08  C23  H12  H13
CONECT      C23    4 N05  C22  H14  H15
CONECT      C24    3 C04  N25  C28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  H17
CONECT      N27    3 C26  C28  H18
CONECT      C28    3 N01  C24  N27
CONECT      H1     1 C02
CONECT      H2     1 C06
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 N11
CONECT      H8     1 C13
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H17    1 C26
CONECT      H18    1 N27
END   
HET    FS9             45
HETNAM     FS9 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidi
HETNAM   2 FS9 ne-4-carboxamide
FORMUL      FS9    C18 H17 F3 N6 O1

RESIDUE   FSA     30
CONECT      OAB    2 CAL HOAB
CONECT      CAL    3 OAB  OAA  CAH
CONECT      OAA    1 CAL
CONECT      CAH    4 CAL  SAK  HAH HAHA
CONECT      SAK    2 CAH  C1
CONECT      C1     4 SAK  C2   H11  H12
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C2   C6
CONECT     HOAB    1 OAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    FSA             30
HETSYN     FSA 1-S-(carboxymethyl)-1-thio-beta-D-fructose; 1-S-(carbox
HETSYN   2 FSA ymethyl)-1-thio-D-fructose; 1-S-(carboxymethyl)-1-thio-
HETSYN   3 FSA fructose
HETNAM     FSA 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose
FORMUL      FSA    C8 H14 O7 S1

RESIDUE   FSB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
END   
HET    FSB             34
HETNAM     FSB N-(2-FLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FSB    C14 H13 F1 N2 O3 S1

RESIDUE   FSC    104
CONECT      C1     3 C4   C2   C3
CONECT      C4     3 C1   C11  C10
CONECT      C11    4 C4   C18  C17  H11
CONECT      C18    4 C11 H181 H182 H183
CONECT      C17    4 C11  O24 H171 H172
CONECT      O24    2 C17  C31
CONECT      C31    3 O24  O37  C36
CONECT      O37    1 C31
CONECT      C36    4 C31 H361 H362 H363
CONECT      C10    4 C4   C6  H101 H102
CONECT      C6     4 C10  O13  C2   H6
CONECT      O13    2 C6   H13
CONECT      C2     4 C1   C6   C7   C5
CONECT      C7     4 C2  H7C1 H7C2 H7C3
CONECT      C5     3 C2   C12  H5
CONECT      C12    3 C5   C20  C19
CONECT      C20    4 C12  C27  C26  H20
CONECT      C27    4 C20  O32 H271 H272
CONECT      O32    2 C27  C38
CONECT      C38    4 O32 H381 H382 H383
CONECT      C26    4 C20  C25 H261 H262
CONECT      C25    4 C26  C19 H251 H252
CONECT      C19    4 C12  C25  C15  H19
CONECT      C15    4 C19  C23  C9   H15
CONECT      C23    4 C15 H231 H232 H233
CONECT      C9     4 C15  O16  C3   H9
CONECT      O16    2 C9   H16
CONECT      C3     4 C1   C9   O8   H3
CONECT      O8     2 C3   C14
CONECT      C14    4 O8   O22  C21  H14
CONECT      O22    2 C14  C30
CONECT      C30    4 O22  C33  C35  H30
CONECT      C33    4 C30  O39  C28  H33
CONECT      O39    2 C33  H39
CONECT      C28    4 C33  O34  C21  H28
CONECT      O34    2 C28  C40
CONECT      C40    3 O34  O43  C42
CONECT      O43    1 C40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C21    4 C14  C28  O29  H21
CONECT      O29    2 C21  H29
CONECT      C35    4 C30  O41 H351 H352
CONECT      O41    2 C35  C44
CONECT      C44    4 O41  C47  C46  C45
CONECT      C47    4 C44 H471 H472 H473
CONECT      C46    4 C44 H461 H462 H463
CONECT      C45    3 C44  C48  H45
CONECT      C48    3 C45 H481 H482
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H13    1 O13
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H9     1 C9
CONECT      H16    1 O16
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H39    1 O39
CONECT      H28    1 C28
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H21    1 C21
CONECT      H29    1 O29
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H45    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    FSC            104
HETNAM     FSC FUSICOCCIN
FORMUL      FSC    C36 H56 O12

RESIDUE   FSD     86
CONECT      CAA    4 CBH  H2   H3   H1
CONECT      CAB    4 CBI  H4   H5   H6
CONECT      CAC    4 NBP  H7   H8   H9
CONECT      CAD    4 NBP  H10  H11  H12
CONECT      CAE    4 CBR  H13  H14  H15
CONECT      CAM    3 CAO  CBD  H16
CONECT      CAN    3 CAP  CBD  H17
CONECT      CAO    3 CAM  CBE  H19
CONECT      CAP    3 CAN  CBE  H20
CONECT      CAQ    3 CAR  CBF  H21
CONECT      CAR    3 CAQ  NBQ  H22
CONECT      CAS    4 CBR  OAJ  H23  H24
CONECT      CAT    4 CAU  CBL  H26  H25
CONECT      CAU    4 CAT  CBM  H28  H27
CONECT      CBB    3 CBE  NAX  OAG
CONECT      CBC    3 CBR  NAW  OAH
CONECT      CBD    3 CAM  CAN  NAW
CONECT      CBE    3 CAO  CAP  CBB
CONECT      CBF    3 CAQ  NAV  NAX
CONECT      CBG    3 NAV  NBQ  OAI
CONECT      CBH    4 CAA  CBL  OAY  H31
CONECT      CBI    4 CAB  CBO  OAZ  H32
CONECT      CBJ    4 CBK  CBN  OAK  H33
CONECT      CBK    4 CBJ  CBO  OAL  H34
CONECT      CBL    4 CAT  CBH  OBA  H35
CONECT      CBM    4 CAU  NBQ  OAY  H36
CONECT      CBN    4 CBJ  OAZ  OBA  H37
CONECT      CBO    4 CBI  CBK  NBP  H38
CONECT      CBR    4 CAE  CAS  CBC  NAF
CONECT      NAF    3 CBR  H39  H29
CONECT      NAV    2 CBF  CBG
CONECT      NAW    3 CBC  CBD  H43
CONECT      NAX    3 CBB  CBF  H44
CONECT      NBP    3 CAC  CAD  CBO
CONECT      NBQ    3 CAR  CBG  CBM
CONECT      OAG    1 CBB
CONECT      OAH    1 CBC
CONECT      OAI    1 CBG
CONECT      OAJ    2 CAS  H46
CONECT      OAK    2 CBJ  H47
CONECT      OAL    2 CBK  H48
CONECT      OAY    2 CBH  CBM
CONECT      OAZ    2 CBI  CBN
CONECT      OBA    2 CBL  CBN
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H1     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAQ
CONECT      H22    1 CAR
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      H26    1 CAT
CONECT      H25    1 CAT
CONECT      H28    1 CAU
CONECT      H27    1 CAU
CONECT      H31    1 CBH
CONECT      H32    1 CBI
CONECT      H33    1 CBJ
CONECT      H34    1 CBK
CONECT      H35    1 CBL
CONECT      H36    1 CBM
CONECT      H37    1 CBN
CONECT      H38    1 CBO
CONECT      H39    1 NAF
CONECT      H29    1 NAF
CONECT      H43    1 NAW
CONECT      H44    1 NAX
CONECT      H46    1 OAJ
CONECT      H47    1 OAK
CONECT      H48    1 OAL
END   
HET    FSD             86
HETSYN     FSD (4S)-N-{(4S)-1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethyla
HETSYN   2 FSD mino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-
HETSYN   3 FSD oxo-1,2,3,4-tetrahydropyrimidin-4-yl}-4-[(2-methyl-D-se
HETSYN   4 FSD ryl)amino]cyclohexa-1,5-diene-1-carboxamide
HETNAM     FSD amicetin
FORMUL      FSD    C29 H42 N6 O9

RESIDUE   FSE     31
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C5   C9   C4
CONECT      C9     3 C10  C8   O1
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   O7
CONECT      C4     3 C10  C3   O4
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1'  O1
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  O4'
CONECT      C3'    3 C4'  C2'  O3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O1     2 C9   C2
CONECT      O4     1 C4
CONECT      O3'    2 C3'  H3'
CONECT      O4'    2 C4'  H4'
CONECT      O3     2 C3   HO3
CONECT      O7     2 C7   HO7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H2'    1 C2'
CONECT      H3'    1 O3'
CONECT      H4'    1 O4'
CONECT      HO3    1 O3
CONECT      HO7    1 O7
END   
HET    FSE             31
HETSYN     FSE Fisetin; 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROM
HETSYN   2 FSE EN-4-ONE
HETNAM     FSE 3,7,3',4'-TETRAHYDROXYFLAVONE
FORMUL      FSE    C15 H10 O6

RESIDUE   FSF      7
CONECT      FE5    4 FE6  O10  S5   S6
CONECT      FE6    3 FE5  S5   S6
CONECT      FE7    2 FE8  O10
CONECT      FE8    2 FE7  S6
CONECT      O10    2 FE5  FE7
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
END   
HET    FSF              7
HETNAM     FSF 4FE-2S-O HYBRID CLUSTER
FORMUL      FSF    Fe4 O1 S2

RESIDUE   FSG     15
CONECT      O1P    1 P
CONECT      P      4 O1P  O3P  O2P  C1
CONECT      O3P    2 P   HO3P
CONECT      O2P    2 P   HO2P
CONECT      C1     4 P    F    C2   H1
CONECT      F      1 C1
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   O3   HN3
CONECT      O3     2 N3   HO3
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
END   
HET    FSG             15
HETNAM     FSG [(1S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL]PHOSPHONIC A
HETNAM   2 FSG CID
FORMUL      FSG    C2 H5 F1 N1 O5 P1

RESIDUE   FSH     89
CONECT      O5B    2 C5B  PA
CONECT      C5B    4 O5B  C4B  H5B H5BA
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      O10    1 C10
CONECT      N1     3 C2   C4X  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    4 N1   C4   N5   C10
CONECT      N5     3 C4X  C5X  HN5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 O10  C4X  N10
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      PA     4 O5B  O1A  O2A  O3P
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3P    2 P    PA
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H1B    1 C1B
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO1A    1 O1A
CONECT      H8A    1 C8A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HO2P    1 O2P
END   
HET    FSH             89
HETNAM     FSH  (2R,3S,4S)-5-[(4R)-6',7'-dimethyl-2,3',5-trioxo-1'H-sp
HETNAM   2 FSH iro[imidazolidine-4,2'-quinoxalin]-4'(3'H)-yl]-2,3,4-tr
HETNAM   3 FSH ihydroxypentyl-adenosine diphosphate
FORMUL      FSH    C27 H35 N9 O16 P2

RESIDUE   FSI     40
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1A  O1B
CONECT      F1     1 C3
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 F1   C2   C4   H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      HO2    1 O2
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     HO1B    1 O1B
END   
HET    FSI             40
HETSYN     FSI 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-
HETSYN   2 FSI manno-non-2-ulopyranosonic acid; 3-FLUOROSIALIC ACID; 5
HETSYN   3 FSI -acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno
HETSYN   4 FSI -non-2-ulosonic acid; 5-acetamido-3,5-dideoxy-3-fluoro-
HETSYN   5 FSI D-erythro-L-manno-non-2-ulosonic acid; 5-acetamido-3,5-
HETSYN   6 FSI dideoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid
HETNAM     FSI 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-mann
HETNAM   2 FSI o-non-2-ulopyranosonic acid
FORMUL      FSI    C11 H18 F1 N1 O9

RESIDUE   FSJ     66
CONECT      C11    4 C21  O11  O51  H1
CONECT      C12    4 C22  C62  N12  H2
CONECT      C13    4 C23  O53  O62  H3
CONECT      C21    4 C11  C31  N21  H4
CONECT      C22    4 C12  C32  H5   H6
CONECT      C23    4 C13  C33  O23  H7
CONECT      C31    4 C21  C41  H8   H9
CONECT      C32    4 C22  C42  N32  H10
CONECT      C33    4 C23  C43  N33  H11
CONECT      C41    3 C31  C51  H12
CONECT      C42    4 C32  C52  O11  H13
CONECT      C43    4 C33  C53  C83  O43
CONECT      C51    3 C41  C61  O51
CONECT      C52    4 C42  C62  O52  H14
CONECT      C53    4 C43  O53  H15  H16
CONECT      C61    4 C51  F61  H17  H18
CONECT      C62    4 C12  C52  O62  H19
CONECT      C83    4 C43  H20  H21  H22
CONECT      C93    4 N33  H23  H24  H25
CONECT      N12    3 C12  H26  H27
CONECT      N21    3 C21  H29  H30
CONECT      N32    3 C32  H32  H33
CONECT      N33    3 C33  C93  H35
CONECT      F61    1 C61
CONECT      O11    2 C11  C42
CONECT      O23    2 C23  H37
CONECT      O43    2 C43  H38
CONECT      O51    2 C11  C51
CONECT      O52    2 C52  H39
CONECT      O53    2 C13  C53
CONECT      O62    2 C13  C62
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C33
CONECT      H12    1 C41
CONECT      H13    1 C42
CONECT      H14    1 C52
CONECT      H15    1 C53
CONECT      H16    1 C53
CONECT      H17    1 C61
CONECT      H18    1 C61
CONECT      H19    1 C62
CONECT      H20    1 C83
CONECT      H21    1 C83
CONECT      H22    1 C83
CONECT      H23    1 C93
CONECT      H24    1 C93
CONECT      H25    1 C93
CONECT      H26    1 N12
CONECT      H27    1 N12
CONECT      H29    1 N21
CONECT      H30    1 N21
CONECT      H32    1 N32
CONECT      H33    1 N32
CONECT      H35    1 N33
CONECT      H37    1 O23
CONECT      H38    1 O43
CONECT      H39    1 O52
END   
HET    FSJ             66
HETSYN     FSJ 6'-fluoro sisomicin
HETNAM     FSJ (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(flu
HETNAM   2 FSJ oromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycycl
HETNAM   3 FSJ ohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabin
HETNAM   4 FSJ opyranoside
FORMUL      FSJ    C19 H35 F1 N4 O7

RESIDUE   FSK     29
CONECT      N1     3 C6   C1   C5
CONECT      C6     4 N1   H1   H2   H3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H4
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H5   H6   H7
CONECT      C5     3 N1   C3   C11
CONECT      C11    3 C5   C12  H8
CONECT      C12    3 C11  C14  C13
CONECT      C14    4 C12  F    H9   H10
CONECT      C13    4 C12  O3   H11  H12
CONECT      F      1 C14
CONECT      O3     2 C13  H13
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O3
END   
HET    FSK             29
HETNAM     FSK 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-d
HETNAM   2 FSK imethylpyrimidine-2,4(1H,3H)-dione
FORMUL      FSK    C10 H13 F1 N2 O3

RESIDUE   FSL     24
CONECT      CAJ    3 OAN  CAK  OAM
CONECT      OAN    1 CAJ
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM  CAQ  HA
CONECT      CAM    3 CAL  OAP  OAO
CONECT      OAP    2 CAM  HAP
CONECT      OAO    1 CAM
CONECT      CAQ    3 CAL  CAR  CAV
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HC
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAQ  CAU  HB
CONECT      OAM    2 CAJ  HAM
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAM    1 OAM
CONECT      HA     1 CAL
CONECT      HAP    1 OAP
CONECT      HAR    1 CAR
CONECT      HB     1 CAV
CONECT      HC     1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    FSL             24
HETNAM     FSL (2R)-2-phenylbutanedioic acid
FORMUL      FSL    C10 H10 O4

RESIDUE   FSM     57
CONECT      C1B    4 C2B  O1B  O5B  HBE
CONECT      C2B    4 C1B  C3B  N2B  HBB
CONECT      C3B    4 C2B  C4B  O3B  HB'
CONECT      C4B    4 C3B  C5B  O1A  HBA
CONECT      C5B    4 C4B  C6B  O5B  HBC
CONECT      C6B    4 C5B  O6B HB'1 HB'2
CONECT      C7B    3 C8B  N2B  O7B
CONECT      C8B    4 C7B HBA1 HBA2 HBA3
CONECT      N2B    3 C2B  C7B  HBG
CONECT      O1B    2 C1B  HBF
CONECT      O3B    2 C3B  C1
CONECT      O1A    2 C4B  HAH
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  HBD
CONECT      O7B    1 C7B
CONECT      O5A    2 C1   C5A
CONECT      C1     4 O3B  O5A  C2A  H1
CONECT      C2A    4 C1   N2A  C3A  HAA
CONECT      N2A    3 C2A  C7A  HA'
CONECT      C3A    4 C2A  O3A  C4A  HAB
CONECT      O3A    2 C3A  HAC
CONECT      C4A    4 C3A  O4A  C5A  HAD
CONECT      O4A    2 C4A  HAE
CONECT      C5A    4 O5A  C4A  C6A  HAF
CONECT      C6A    4 C5A  O6A HAA2 HAA1
CONECT      O6A    2 C6A  HAG
CONECT      C7A    3 N2A  O7A  C8A
CONECT      O7A    1 C7A
CONECT      C8A    4 C7A HA'2 HA'1 HA'3
CONECT      HBE    1 C1B
CONECT      HBB    1 C2B
CONECT      HB'    1 C3B
CONECT      HBA    1 C4B
CONECT      HBC    1 C5B
CONECT     HB'1    1 C6B
CONECT     HB'2    1 C6B
CONECT     HBA1    1 C8B
CONECT     HBA2    1 C8B
CONECT     HBA3    1 C8B
CONECT      HBG    1 N2B
CONECT      HBF    1 O1B
CONECT      HAH    1 O1A
CONECT      HBD    1 O6B
CONECT      H1     1 C1
CONECT      HAA    1 C2A
CONECT      HA'    1 N2A
CONECT      HAB    1 C3A
CONECT      HAC    1 O3A
CONECT      HAD    1 C4A
CONECT      HAE    1 O4A
CONECT      HAF    1 C5A
CONECT     HAA2    1 C6A
CONECT     HA'2    1 C8A
CONECT     HA'1    1 C8A
CONECT     HA'3    1 C8A
CONECT     HAA1    1 C6A
CONECT      HAG    1 O6A
END   
HET    FSM             57
HETSYN     FSM 2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GA
HETSYN   2 FSM LACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE
HETNAM     FSM FORSMANN ANTIGEN
FORMUL      FSM    C16 H28 N2 O11

RESIDUE   FSN     54
CONECT      O21    1 C20
CONECT      C20    3 O21  N19  C22
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  F29  C26
CONECT      F29    1 C30
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C17    3 N19  O18  C16
CONECT      O18    1 C17
CONECT      C16    4 C17  C15  C22  H16
CONECT      C15    4 C16  N11  C14  H15
CONECT      N11    3 C15  C12  C10
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H141 H142
CONECT      C10    4 N11  C7   C22  H10
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C4   N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     3 C3  HN21 HN22
CONECT      C22    4 C20  C16  C10  H22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H22    1 C22
END   
HET    FSN             54
HETNAM     FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEA
HETNAM   2 FSN CAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE
FORMUL      FSN    C23 H24 F1 N4 O2 1+

RESIDUE   FSO     10
CONECT      FE5    3 S5   S6   O10
CONECT      FE6    3 S5   S6   O8
CONECT      FE7    2 O9   O10
CONECT      FE8    4 S6   S7   O8   O9
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
CONECT      S7     1 FE8
CONECT      O8     2 FE6  FE8
CONECT      O9     2 FE7  FE8
CONECT      O10    2 FE5  FE7
END   
HET    FSO             10
HETNAM     FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER
FORMUL      FSO    Fe4 O3 S3

RESIDUE   FSP     61
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C23  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  C12  C20  C22
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    4 C11  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C11  C21 H221 H222
CONECT      C25    3 O26  N27  C23
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    3 N27  C29  N32
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  N32
CONECT      N32    3 C28  N31  H32
CONECT      C23    3 C5   C25  O24
CONECT      O24    1 C23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 N32
END   
HET    FSP             61
HETNAM     FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYR
HETNAM   2 FSP AZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
FORMUL      FSP    C23 H29 F1 N4 O4

RESIDUE   FSQ     27
CONECT      O16    1 C14
CONECT      C14    3 O16  O15  C5
CONECT      O15    2 C14  H1
CONECT      C5     4 C14  C6   C4   H2
CONECT      C6     4 C5   C1   H3   H4
CONECT      C1     4 C6   O28  C21  C2
CONECT      O28    2 C1   H5
CONECT      C21    4 C1   H6   H7   H14
CONECT      C4     4 C5   C3   H8   H9
CONECT      C3     4 C4   O19  C2   H10
CONECT      O19    2 C3   H11
CONECT      C2     4 C1   C3   O17  H12
CONECT      O17    2 C2   H13
CONECT      H1     1 O15
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 O28
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 O19
CONECT      H12    1 C2
CONECT      H13    1 O17
CONECT      H14    1 C21
END   
HET    FSQ             27
HETNAM     FSQ (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)
HETNAM   2 FSQ cyclohexane-1-carboxylic Acid
FORMUL      FSQ    C8 H14 O5

RESIDUE   FSR     39
CONECT      O1B    2 C1  HO1B
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     4 C1   C3   O6   F2
CONECT      C3     4 C2   F1   C4   H32
CONECT      F1     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H92  H91
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H113 H112
CONECT     HO1B    1 O1B
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT      F2     1 C2
END   
HET    FSR             39
HETSYN     FSR 2,3-difluorosialic acid
HETNAM     FSR (2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxida
HETNAM   2 FSR nyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carbo
HETNAM   3 FSR xylic acid
FORMUL      FSR    C11 H17 F2 N1 O8

RESIDUE   FSS     60
CONECT      N3     2 C4   C8
CONECT      C4     3 N3   N38  N5
CONECT      C6     3 C7   N5   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 N3   C7   N9
CONECT      C10    3 N9   O34  N11
CONECT      C15    3 C14 CL36  C16
CONECT      C17    3 C16  C18  H17
CONECT      C22    3 N38  C23  C27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C25  C27  H26
CONECT      N38    3 C4   C22 HN38
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  O28
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  N30  H29 H29A
CONECT      N30    3 C29  C32  C31
CONECT      C32    4 N30  C33  H32 H32A
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C31    4 N30  C34  H31 H31A
CONECT      C34    4 C31  H34 H34A H34B
CONECT      C27    3 C22  C26  H27
CONECT      N5     2 C4   C6
CONECT      N9     3 C8   C10  C37
CONECT      C37    4 N9   H37 H37A H37B
CONECT      O34    1 C10
CONECT      N11    3 C10  C14  C12
CONECT      C14    3 C15  N11  C19
CONECT     CL36    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18 CL35
CONECT     CL35    1 C19
CONECT      C12    4 C7   N11  H12 H12A
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN38    1 N38
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H27    1 C27
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    FSS             60
HETNAM     FSS 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phe
HETNAM   2 FSS nyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin
HETNAM   3 FSS -2(1H)-one
FORMUL      FSS    C24 H26 Cl2 N6 O2

RESIDUE   FST     35
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     3 C1   O3   C4
CONECT      O3     1 S2
CONECT      C4     3 S2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      O10    2 C7   P11
CONECT      P11    4 O10  S12  O13  O16
CONECT      S12    1 P11
CONECT      O13    2 P11  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      O16    2 P11  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1B    1 C1
END   
HET    FST             35
HETSYN     FST Fensulfothion
HETNAM     FST O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorot
HETNAM   2 FST hioate
FORMUL      FST    C11 H17 O4 P1 S2

RESIDUE   FSU     34
CONECT      C1     3 N2   C3   O8
CONECT      N2     3 C1   C6   C11
CONECT      C3     3 C1   C4   C5
CONECT      C4     3 C3   C6   C12
CONECT      C5     3 C3   C7   C13
CONECT      C6     4 N2   C4   H61  H62
CONECT      C7     3 C5   O9   N10
CONECT      O8     1 C1
CONECT      O9     1 C7
CONECT      N10    3 C7  HN10 HN1A
CONECT      C11    4 N2   C14  H11 H11A
CONECT      C12    3 C4   C15  H12
CONECT      C13    3 C5   C15  H13
CONECT      C14    4 C11  C17  H14 H14A
CONECT      C15    3 C12  C13  H15
CONECT      O16    2 C17  C18
CONECT      C17    4 C14  O16  H17 H17A
CONECT      C18    4 O16  H18 H18A H18B
CONECT      H61    1 C6
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H62    1 C6
END   
HET    FSU             34
HETNAM     FSU 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-ca
HETNAM   2 FSU rboxamide
FORMUL      FSU    C13 H16 N2 O3

RESIDUE   FSV     29
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C18
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C15
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C08  C14
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  O11  C12
CONECT      O11    2 C10  H7
CONECT      C12    3 C10  F13  C14
CONECT      F13    1 C12
CONECT      C14    3 C07  C12  H8
CONECT      C15    3 C04  C16  H9
CONECT      C16    3 C15  O17  C18
CONECT      O17    2 C16  H10
CONECT      C18    3 C02  C16  H11
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 O11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 O17
CONECT      H11    1 C18
END   
HET    FSV             29
HETSYN     FSV fluoro-resveratrol
HETNAM     FSV 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-
HETNAM   2 FSV diol
FORMUL      FSV    C14 H11 F1 O3

RESIDUE   FSW     29
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C5   C1
CONECT      C2     4 C3   SE2  C1   H2
CONECT      SE2    2 C2   C8
CONECT      C8     4 SE2  H10  H11  H12
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   H14  H15  H16
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H2     1 C2
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H1     1 C1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
END   
HET    FSW             29
HETSYN     FSW (2S,3S,4R,5S,6R)-6-methoxy-2-methyl-5-methylselanyl-oxa
HETSYN   2 FSW ne-3,4-diol; methyl 6-deoxy-2-Se-methyl-2-seleno-alpha-
HETSYN   3 FSW L-galactoside; methyl 6-deoxy-2-Se-methyl-2-seleno-L-ga
HETSYN   4 FSW lactoside; methyl 6-deoxy-2-Se-methyl-2-seleno-galactos
HETSYN   5 FSW ide
HETNAM     FSW methyl 6-deoxy-2-Se-methyl-2-seleno-alpha-L-galactopyra
HETNAM   2 FSW noside
FORMUL      FSW    C8 H16 O4 Se1

RESIDUE   FSX     10
CONECT      FE1    4 FE3  S2   S3   O12
CONECT      FE2    3 O1   O24  O12
CONECT      FE4    4 FE3  S3   S4   O24
CONECT      O1     1 FE2
CONECT      S2     2 FE1  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
CONECT      O24    2 FE2  FE4
CONECT      O12    2 FE1  FE2
END   
HET    FSX             10
HETSYN     FSX FE4-S3-O3 CLUSTER
HETNAM     FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS
HETNAM   2 FSX (CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)
FORMUL      FSX    Fe4 O3 S3

RESIDUE   FSY     46
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H2   H3
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  N08
CONECT      C07    4 C06  H4   H5   H6
CONECT      N08    3 C06  C09  C15
CONECT      C09    3 N08  C10  N14
CONECT      C10    3 C05  C09  C11
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  N14  H9
CONECT      N14    2 C09  C13
CONECT      C15    4 N08  C16  H10  H11
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  S26
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  F23  F24  F25
CONECT      S26    4 C19  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  H15  H16  H17
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
END   
HET    FSY             46
HETSYN     FSY (2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phe
HETSYN   2 FSY nyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
HETNAM     FSY fevipiprant
FORMUL      FSY    C19 H17 F3 N2 O4 S1

RESIDUE   FSZ     37
CONECT      N3     3 C4   C2   H1
CONECT      C4     4 N3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C10  C1   H7
CONECT      C8     3 C13  C9   N7
CONECT      C10    3 C6   C11  C9
CONECT      C13    3 C8   C12  H8
CONECT      C1     4 C6   C2   H9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C14
CONECT      C14    4 C12  F15  F16  F17
CONECT      C18    3 N19  N20  N7
CONECT      C2     4 N3   C1   H12  H13
CONECT      C9     3 C8   C10  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      N19    2 C18  H15
CONECT      N20    3 C18  H16  H17
CONECT      N7     3 C8   C18  H18
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C9
CONECT      H15    1 N19
CONECT      H16    1 N20
CONECT      H17    1 N20
CONECT      H18    1 N7
END   
HET    FSZ             37
HETNAM     FSZ 1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
FORMUL      FSZ    C13 H17 F3 N4

RESIDUE   FT0     26
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C4   O15  H14
CONECT      O15    1 C14
CONECT      O16    2 C2  HO16
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO16    1 O16
END   
HET    FT0             26
HETNAM     FT0 3-hydroxy-4-phenoxybenzaldehyde
FORMUL      FT0    C13 H10 O3

RESIDUE   FT1     26
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  CL9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C4   O15  H14
CONECT      O15    1 C14
CONECT      CL1    1 C11
CONECT      CL9    1 C9
CONECT      O18    2 C2  HO18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO18    1 O18
END   
HET    FT1             26
HETNAM     FT1 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
FORMUL      FT1    C13 H8 Cl2 O3

RESIDUE   FT2     27
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10 CL17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4  CL15  H14 H14A
CONECT     CL15    1 C14
CONECT     CL16    1 C11
CONECT     CL17    1 C9
CONECT      O18    2 C2  HO18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO18    1 O18
END   
HET    FT2             27
HETNAM     FT2 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
FORMUL      FT2    C13 H9 Cl3 O2

RESIDUE   FT3     28
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10 CL17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4   O15  H14 H14A
CONECT      O15    2 C14 HO15
CONECT     CL16    1 C11
CONECT     CL17    1 C9
CONECT      O18    2 C2  HO18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO15    1 O15
CONECT     HO18    1 O18
END   
HET    FT3             28
HETNAM     FT3 2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol
FORMUL      FT3    C13 H10 Cl2 O3

RESIDUE   FT4     50
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   S21
CONECT      C3     4 N2   C5   C9   H4
CONECT      C5     4 C3   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     3 C6   C8   N16
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C3   C8   H9   H10
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C7   C15  C17
CONECT      C17    4 N16  C18  H15  H16
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H17
CONECT      O20    1 C18
CONECT      S21    4 N2   O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    3 S21  C25  C30
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  C29  F28
CONECT      C29    3 C27  C30  H20
CONECT      C30    3 C24  C29  H21
CONECT      F28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 O19
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C29
CONECT      H21    1 C30
END   
HET    FT4             50
HETSYN     FT4 CAY10471
HETNAM     FT4 [(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3
HETNAM   2 FT4 ,4-tetrahydro-9H-carbazol-9-yl]acetic acid
FORMUL      FT4    C21 H21 F1 N2 O4 S1

RESIDUE   FT5     24
CONECT      CAP    4 OAF  CAJ  CAO  H12
CONECT      OAF    2 CAP  H1
CONECT      CAJ    4 CAP  CAN  H2   H3
CONECT      CAN    4 CAJ  CAL  CAI  H4
CONECT      CAL    3 CAN  OAC  OAB
CONECT      OAC    1 CAL
CONECT      OAB    2 CAL  H5
CONECT      CAI    4 CAN  CAM  H6   H7
CONECT      CAM    4 CAI  OAD  CAO  H8
CONECT      OAD    2 CAM  H9
CONECT      CAO    4 CAP  CAM  OAE  H10
CONECT      OAE    2 CAO  H11
CONECT      H1     1 OAF
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAN
CONECT      H5     1 OAB
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAM
CONECT      H9     1 OAD
CONECT      H10    1 CAO
CONECT      H11    1 OAE
CONECT      H12    1 CAP
END   
HET    FT5             24
HETNAM     FT5 (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic ac
HETNAM   2 FT5 id
FORMUL      FT5    C7 H12 O5

RESIDUE   FT6     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  FAP  CZ3
CONECT      FAP    1 CH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    FT6             27
HETSYN     FT6 (S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     FT6 6-FLUORO-L-TRYPTOPHAN
FORMUL      FT6    C11 H11 F1 N2 O2

RESIDUE   FT7     58
CONECT      C10    4 C09  H1   H2   H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C21  C16  C18
CONECT      C20    3 C21  C23  N19
CONECT      C21    3 C17  C20  C22
CONECT      C22    4 C21  H5   H6   H7
CONECT      C24    4 C25  N19  H8   H9
CONECT      C26    3 C25  C27  F31
CONECT      C28    3 C27  C29  F32
CONECT      C01    3 C02  C06  H10
CONECT      C02    3 C01  C03  H11
CONECT      C03    3 C02  C04  H12
CONECT      C04    3 C03  C05  H13
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H14
CONECT      C07    4 C05  C09  N08  H15
CONECT      C09    4 C10  C07  H16  H17
CONECT      C11    3 C12  N08  O13
CONECT      C12    3 C11  C14  C18
CONECT      C14    3 C15  C12  H18
CONECT      C16    3 C15  C17  N19
CONECT      C18    3 C17  C12  H19
CONECT      C23    4 C20  H20  H21  H22
CONECT      C25    3 C24  C26  C30
CONECT      C27    3 C26  C28  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C25  C29  H25
CONECT      F31    1 C26
CONECT      F32    1 C28
CONECT      N08    3 C07  C11  H26
CONECT      N19    3 C20  C24  C16
CONECT      O13    1 C11
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C01
CONECT      H11    1 C02
CONECT      H12    1 C03
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C27
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 N08
END   
HET    FT7             58
HETNAM     FT7 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-p
HETNAM   2 FT7 henylpropyl]-1H-indole-5-carboxamide
FORMUL      FT7    C27 H26 F2 N2 O1

RESIDUE   FT8     51
CONECT      C1     4 C6   N1   S1   H1
CONECT      C10    3 C9   O1   O2
CONECT      C11    3 C12  N2   O4
CONECT      C12    4 C11  C13  S2   H2
CONECT      C13    4 C12  C14  H3   H4
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C2     3 C3   N1   O3
CONECT      C3     4 C2   C4   N2   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   S1   H13  H14
CONECT      C6     4 C1   C7   H15  H16
CONECT      C7     4 C6   C8   H17  H18
CONECT      C8     4 C7   C9   H19  H20
CONECT      C9     4 C10  C8   N1   H21
CONECT      N1     3 C1   C2   C9
CONECT      N2     3 C11  C3   H22
CONECT      O1     2 C10  H23
CONECT      O2     1 C10
CONECT      O3     1 C2
CONECT      O4     1 C11
CONECT      S1     2 C1   C5
CONECT      S2     2 C12  H24
CONECT      H1     1 C1
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 N2
CONECT      H23    1 O1
CONECT      H24    1 S2
END   
HET    FT8             51
HETNAM     FT8 Omapatrilat
FORMUL      FT8    C19 H24 N2 O4 S2

RESIDUE   FTA     36
CONECT      N8     3 C24  C7   H8
CONECT      C24    3 N8   C26  C27
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C29  H30
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C24  C29  H27
CONECT      C7     3 N8   C6   C5
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C5   C2   H3
CONECT      C2     3 C4   C3   N1
CONECT      N1     3 C2   C17  H1
CONECT      C17    3 N1   C14  H17
CONECT      C14    3 C17  C18  C13
CONECT      C18    2 C14  N21
CONECT      N21    1 C18
CONECT      C13    3 C14  N15  N16
CONECT      N15    2 C13  N19
CONECT      N19    3 N15  N20  H19
CONECT      N20    2 N19  N16
CONECT      N16    2 C13  N20
CONECT      H8     1 N8
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H17    1 C17
CONECT      H19    1 N19
END   
HET    FTA             36
HETNAM     FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRY
HETNAM   2 FTA LONITRILE
FORMUL      FTA    C16 H13 N7

RESIDUE   FTB     60
CONECT      O33    1 C32
CONECT      C32    3 O33  C34  N31
CONECT      C34    4 C32 H341 H342 H343
CONECT      N31    3 C32  C28  H31
CONECT      C28    3 N31  C29  C27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  C24
CONECT      C24    4 C25  C1  H241 H242
CONECT      C1     3 C24  N2   N5
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N6   C4
CONECT      N6     3 C3   C12  C7
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 C1   C4   HN5
CONECT      C9     3 C4   O10  N8
CONECT      O10    1 C9
CONECT      N8     3 C9   C7   C16
CONECT      C7     3 N6   N8   O11
CONECT      O11    1 C7
CONECT      C16    4 N8   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F
CONECT      F      1 C22
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H31    1 N31
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN5    1 N5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    FTB             60
HETSYN     FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-X
HETSYN   2 FTB ANTHINE
HETNAM     FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETR
HETNAM   2 FTB AHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE
FORMUL      FTB    C25 H26 F1 N5 O3

RESIDUE   FTC     39
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C4
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FTC             39
HETNAM     FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PY
HETNAM   2 FTC RIDYL]-THIOUREA
FORMUL      FTC    C15 H16 Cl1 F1 N4 O1 S1

RESIDUE   FTD     38
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H2   H3
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     4 C5   N1   H4   H5
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  S3'  H7   H8
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 O4'  S3'  C5'  H9
CONECT      C5'    4 C4'  O5'  H10  H11
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O3A  O2A
CONECT      O1A    1 PA
CONECT      O3A    2 PA   H12
CONECT      O2A    2 PA   PB
CONECT      PB     4 O2A  O3B  O2B  O1B
CONECT      O3B    1 PB
CONECT      O2B    2 PB   H13
CONECT      O1B    2 PB   H14
CONECT      H1     1 N3
CONECT      H2     1 N4
CONECT      H3     1 N4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
xxCONECT      H12    1 O3A
xxCONECT      H13    1 O2B
xxCONECT      H14    1 O1B
END   
HET    FTD             38
HETNAM     FTD [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin
HETNAM   2 FTD -1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen dipho
HETNAM   3 FTD sphate
FORMUL      FTD    C8 H14 F1 N3 O9 P2 S1

RESIDUE   FTE     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N13    2 C2   C15
CONECT      C15    2 N13  S17
CONECT      S17    1 C15
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FTE             14
HETSYN     FTE isothiocyanatobenzene
HETNAM     FTE phenylisothiocyanate
FORMUL      FTE    C7 H5 N1 S1

RESIDUE   FTG     84
CONECT      O3     1 C8
CONECT      C4     4 C5   C18  C3   H1
CONECT      C5     4 C4   C6   H2   H3
CONECT      O4     2 C2   C26
CONECT      C6     4 C5   C7   H4   H5
CONECT      N1     3 C7   H6   H7
CONECT      C7     4 C6   N1   C8   H9
CONECT      C8     3 O3   C7   N
CONECT      N2     3 C18  C19  H10
CONECT      C9     4 C10  N    H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H16
CONECT      N3     3 C26  C31  C27
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C16  O2
CONECT      N4     2 C27  C28
CONECT      N      3 C8   C9   H18
CONECT      C17    3 C11  C16  H19
CONECT      C16    3 C14  C17  H20
CONECT      O2     2 C14  H21
CONECT      C18    4 C4   N2   H22  H23
CONECT      C19    4 N2   C20  H24  H25
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H26
CONECT      C24    3 C25  C23  H27
CONECT      C23    3 C24  C22  H28
CONECT      C22    3 C23  C21  H29
CONECT      C21    3 C20  C22  H30
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 O4   C3   C1   H33
CONECT      C1     4 C2   O1   C    H34
CONECT      O1     2 C1   H35
CONECT      C26    4 O4   N3   C    H36
CONECT      C      4 C1   C26  O    H37
CONECT      O      2 C    H38
CONECT      C31    3 N3   N7   H39
CONECT      N7     2 C31  C30
CONECT      C30    3 N7   C27  C29
CONECT      C27    3 N3   N4   C30
CONECT      C29    3 C30  N6   N5
CONECT      N6     3 C29  H40  H41
CONECT      N5     2 C29  C28
CONECT      C28    3 N4   N5   H42
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N1
CONECT      H7     1 N1
CONECT      H9     1 C7
CONECT      H10    1 N2
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 N
CONECT      H19    1 C17
CONECT      H20    1 C16
CONECT      H21    1 O2
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C25
CONECT      H27    1 C24
CONECT      H28    1 C23
CONECT      H29    1 C22
CONECT      H30    1 C21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C2
CONECT      H34    1 C1
CONECT      H35    1 O1
CONECT      H36    1 C26
CONECT      H37    1 C
CONECT      H38    1 O
CONECT      H39    1 C31
CONECT      H40    1 N6
CONECT      H41    1 N6
CONECT      H42    1 C28
END   
HET    FTG             84
HETSYN     FTG (S)-SKI-72
HETNAM     FTG (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-
HETNAM   2 FTG yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)
HETNAM   3 FTG methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
FORMUL      FTG    C31 H40 N8 O5

RESIDUE   FTH     66
CONECT      C1     4 N2  HC11 HC1A HC1B
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 N2   C5   C7
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N9   C19  HC8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13 HC12
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15  C17
CONECT      C15    2 C14  N16
CONECT      N16    1 C15
CONECT      C17    3 C14  C18 HC17
CONECT      C18    3 C11  C17 HC18
CONECT      C19    3 C8   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C37
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 N21  C25 H261 H262
CONECT      C27    3 C25  C28  C36
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    3 C29  C31 HC30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C27  C31  C35
CONECT      C37    2 C24  N38
CONECT      N38    1 C37
CONECT     HC11    1 C1
CONECT     HC1A    1 C1
CONECT     HC1B    1 C1
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
END   
HET    FTH             66
HETNAM     FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL
HETNAM   2 FTH )-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRID
HETNAM   3 FTH INE-4-CARBONITRILE
FORMUL      FTH    C31 H28 N6 O1

RESIDUE   FTI     58
CONECT      C1     4 C2   C28 HC1A HC12
CONECT      C2     4 C1   N1  HC2A HC22
CONECT      N1     3 C2   C3   C12
CONECT      C3     4 N1   C4  HC31 HC32
CONECT      C4     3 C3   C5   C28
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9  HC10
CONECT      C11    3 C7   C14 HC11
CONECT      C12    3 N1   C20  O1
CONECT      C13    3 C6   C15 HC13
CONECT      C14    3 C11  C15 HC14
CONECT      C15    3 C13  C14 HC15
CONECT      C16    4 N3   C22 H161 H162
CONECT      N2     2 C17  C19
CONECT      C17    3 N2   N3  HC17
CONECT      N3     3 C16  C17  C18
CONECT      C18    3 N3   C19  C20
CONECT      C19    3 N2   C18 HC19
CONECT      C20    4 C12  C18 H201 H202
CONECT      C21    3 C22  C26 HC21
CONECT      C22    3 C16  C21  C23
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25 HC26
CONECT      C27    2 C25  N4
CONECT      N4     1 C27
CONECT      C28    3 C1   C4   C29
CONECT      O1     1 C12
CONECT      C29    2 C28  N5
CONECT      N5     1 C29
CONECT     HC1A    1 C1
CONECT     HC12    1 C1
CONECT     HC2A    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC17    1 C17
CONECT     HC19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HC21    1 C21
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT     HC26    1 C26
END   
HET    FTI             58
HETNAM     FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NA
HETNAM   2 FTI PHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRIL
HETNAM   3 FTI E
FORMUL      FTI    C29 H23 N5 O1

RESIDUE   FTJ     37
CONECT      O4     2 C16  H1
CONECT      C4     3 C3   C5   H2
CONECT      C3     3 C4   C2   CL1
CONECT      O3     1 C16
CONECT      C2     3 C3   C1   H3
CONECT      O2     2 C12  C15
CONECT      C1     3 C2   C6   N2
CONECT      O1     2 C7   C9
CONECT      CL1    1 C3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   N1
CONECT      N1     2 C6   C7
CONECT      N2     2 C1   C8
CONECT      C8     3 N2   C7   H5
CONECT      C7     3 O1   N1   C8
CONECT      C9     3 O1   C10  C14
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C14    3 C9   C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 O2   C11  C13
CONECT      C15    4 O2   C17  C16  H10
CONECT      C17    4 C15  H11  H12  H13
CONECT      C16    3 O4   O3   C15
CONECT      H1     1 O4
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
END   
HET    FTJ             37
HETNAM     FTJ (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propano
HETNAM   2 FTJ ic acid
FORMUL      FTJ    C17 H13 Cl1 N2 O4

RESIDUE   FTK     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     3 C8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    3 C10  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  F1   F2   F3
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
END   
HET    FTK             27
HETNAM     FTK 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione
FORMUL      FTK    C12 H9 F3 O3

RESIDUE   FTL     58
CONECT      C8     4 N2   C11 HC81 HC82
CONECT      N2     3 C8   C40  C18
CONECT      C40    3 N2   C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C40  C46 HC47
CONECT      C51    3 C46  C52  C56
CONECT      C52    3 C51  C53  C2
CONECT      C53    3 C52  C54  C7
CONECT      C54    3 C53  C55 HC54
CONECT      C55    3 C54  C56 HC55
CONECT      C56    3 C51  C55 HC56
CONECT      C65    2 C45  N1
CONECT      C7     3 C53  C3   HC7
CONECT      N1     1 C65
CONECT      C2     3 C52  C4   HC2
CONECT      C3     3 C7   C4   HC3
CONECT      C4     3 C2   C3   HC4
CONECT      N3     2 C10  C5
CONECT      C10    3 N3   C12 HC10
CONECT      C12    3 C10  N4   C18
CONECT      N4     3 C12  C5   C15
CONECT      C5     3 N3   N4   HC5
CONECT      C15    4 N4  H151 H152 H153
CONECT      C16    3 C11  C6  HC16
CONECT      C11    3 C8   C16  C13
CONECT      C13    3 C11  C14 HC13
CONECT      C14    3 C13  C17  C9
CONECT      C17    3 C14  C6  HC17
CONECT      C6     3 C16  C17  HC6
CONECT      C9     2 C14  N5
CONECT      N5     1 C9
CONECT      C18    4 N2   C12 H181 H182
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC47    1 C47
CONECT     HC54    1 C54
CONECT     HC55    1 C55
CONECT     HC56    1 C56
CONECT      HC7    1 C7
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC10    1 C10
CONECT      HC5    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC16    1 C16
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT      HC6    1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    FTL             58
HETNAM     FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-A
HETNAM   2 FTL MINO]-2-NAPHTHALEN-1-YL-BENZONITRILE
FORMUL      FTL    C30 H23 N5

RESIDUE   FTM      9
CONECT      F      1 C2
CONECT      C2     4 F    C1   H1   H2
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   H3   H4
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N
CONECT      H4     1 N
END   
HET    FTM              9
HETNAM     FTM 2-fluoroacetamide
FORMUL      FTM    C2 H4 F1 N1 O1

RESIDUE   FTN     39
CONECT      N      3 C8   C9   HN
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      O2     2 C11  C15
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O1   C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 O2   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    FTN             39
HETSYN     FTN flutolanil; N-(3-Isopropoxy-phenyl)-2-trifluoromethylbe
HETSYN   2 FTN nzamide
HETNAM     FTN N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzami
HETNAM   2 FTN de
FORMUL      FTN    C17 H16 F3 N1 O2

RESIDUE   FTO    101
CONECT      O47    1 C04
CONECT      C04    3 O47  O03  N05
CONECT      O03    2 C04  C02
CONECT      C02    4 O03  C01  C48  C49
CONECT      C01    4 C02  H1   H2   H3
CONECT      C48    4 C02  H4   H5   H6
CONECT      C49    4 C02  H7   H8   H9
CONECT      N05    3 C04  C06  H10
CONECT      C06    4 N05  C07  C40  H11
CONECT      C07    4 C06  O39  C08  H12
CONECT      O39    2 C07  H13
CONECT      C40    4 C06  C41  H14  H15
CONECT      C41    3 C40  C42  C43
CONECT      C42    3 C41  C44  H16
CONECT      C43    3 C41  C45  H17
CONECT      C44    3 C42  C46  H18
CONECT      C45    3 C43  C46  H19
CONECT      C46    3 C44  C45  H20
CONECT      C08    4 C07  C09  H21  H22
CONECT      C09    4 C08  C10  C32  H23
CONECT      C10    3 C09  O31  N11
CONECT      O31    1 C10
CONECT      C32    4 C09  C33  H24  H25
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C33  C36  H26
CONECT      C35    3 C33  C37  H27
CONECT      C36    3 C34  C38  H28
CONECT      C37    3 C35  C38  H29
CONECT      C38    3 C36  C37  H30
CONECT      N11    3 C10  C12  H31
CONECT      C12    4 N11  C13  C27  H32
CONECT      C13    3 C12  O26  N14
CONECT      O26    1 C13
CONECT      C27    4 C12  C28  H33  H34
CONECT      C28    4 C27  C30  C29  H35
CONECT      C30    4 C28  H36  H37  H38
CONECT      C29    4 C28  H39  H40  H41
CONECT      N14    3 C13  C15  H42
CONECT      C15    4 N14  C16  C19  H43
CONECT      C16    3 C15  O18  N17
CONECT      O18    1 C16
CONECT      C19    4 C15  C20  H44  H45
CONECT      C20    3 C19  C22  C21
CONECT      C22    3 C20  C24  H46
CONECT      C21    3 C20  C23  H47
CONECT      C24    3 C22  C25  H48
CONECT      C23    3 C21  C25  H49
CONECT      C25    3 C24  C23  H50
CONECT      N17    3 C16  H51  H52
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C48
CONECT      H5     1 C48
CONECT      H6     1 C48
CONECT      H7     1 C49
CONECT      H8     1 C49
CONECT      H9     1 C49
CONECT      H10    1 N05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 O39
CONECT      H14    1 C40
CONECT      H15    1 C40
CONECT      H16    1 C42
CONECT      H17    1 C43
CONECT      H18    1 C44
CONECT      H19    1 C45
CONECT      H20    1 C46
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 C09
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C34
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 N11
CONECT      H32    1 C12
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C29
CONECT      H42    1 N14
CONECT      H43    1 C15
CONECT      H44    1 C19
CONECT      H45    1 C19
CONECT      H46    1 C22
CONECT      H47    1 C21
CONECT      H48    1 C24
CONECT      H49    1 C23
CONECT      H50    1 C25
CONECT      H51    1 N17
CONECT      H52    1 N17
END   
HET    FTO            101
HETSYN     FTO L-685,458
HETNAM     FTO ~{tert}-butyl ~{N}-[(2~{S},3~{R},5~{R})-6-[[(2~{S})-1-[
HETNAM   2 FTO [(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]
HETNAM   3 FTO amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-ox
HETNAM   4 FTO idanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2
HETNAM   5 FTO -yl]carbamate
FORMUL      FTO    C39 H52 N4 O6

RESIDUE   FTP     38
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   S1   H21
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H21    1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    FTP             38
HETSYN     FTP TRIFLUORO-THIAMIN PHOSPHATE
HETNAM     FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-ME
HETNAM   2 FTP THYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
FORMUL      FTP    C12 H13 F3 N4 O4 P1 S1 1-

RESIDUE   FTQ     49
CONECT      C10    3 AU   N6   N5
CONECT      C13    3 C14  N5   H1
CONECT      C11    4 N5   H2   H3   H4
CONECT      C14    3 C13  N6   H5
CONECT      C16    4 C15  C17  H6   H7
CONECT      C19    4 C20  C18  H8   H9
CONECT      C20    4 C19  H10  H11  H12
CONECT      C18    4 C19  C3   H13  H14
CONECT      C3     4 C18  N2   H15  H16
CONECT      N2     3 C3   C5   C1
CONECT      C5     3 N2   C4   H17
CONECT      C1     3 N2   N1   AU
CONECT      N1     3 C1   C4   C2
CONECT      C4     3 C5   N1   H18
CONECT      C2     4 N1   H19  H20  H21
CONECT      AU     2 C10  C1
CONECT      N6     3 C10  C14  C12
CONECT      C12    4 N6   C15  H22  H23
CONECT      C15    4 C16  C12  H24  H25
CONECT      C17    4 C16  H26  H27  H28
CONECT      N5     3 C10  C13  C11
CONECT      H1     1 C13
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C17
END   
HET    FTQ             49
HETNAM     FTQ bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold
FORMUL      FTQ    C16 H28 Au1 N4 2+

RESIDUE   FTR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  F    CH2
CONECT      F      1 CZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    FTR             27
HETNAM     FTR FLUOROTRYPTOPHANE
FORMUL      FTR    C11 H11 F1 N2 O2

RESIDUE   FTS     38
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C1   C9
CONECT      C1     4 C8   N1   H11  H12
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C10  C3   H2
CONECT      C10    4 C2   F4  H101 H102
CONECT      F4     1 C10
CONECT      C3     4 C2   C9   H31  H32
CONECT      C9     3 C8   C3   C4
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   S1
CONECT      S1     4 C6   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  F1   F2   F3
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    FTS             38
HETSYN     FTS 3(R)-FLUOROMETHYL 7-TRIFLUOROPROPYLSULFONAMIDE 1,2,3,4-
HETSYN   2 FTS TETRAHYDROISOQUINOLINE
HETNAM     FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4
HETNAM   2 FTS -TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      FTS    C13 H16 F4 N2 O2 S1

RESIDUE   FTT     45
CONECT      C1     3 C2   O2   O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O2     1 C1
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    FTT             45
HETSYN     FTT 3-HYDROXY-MYRISTIC ACID
HETNAM     FTT 3-HYDROXY-TETRADECANOIC ACID
FORMUL      FTT    C14 H28 O3

RESIDUE   FTU     33
CONECT      F      1 C6
CONECT      C6     3 F    C5   C7
CONECT      C5     3 C6   N    H1
CONECT      C7     3 C6   C10  C8
CONECT      C10    3 C7   N3   N
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N2   H2
CONECT      N2     2 C9   C8
CONECT      C8     3 C7   N2   N1
CONECT      N1     3 C8   H3   H4
CONECT      N      3 C5   C10  C4
CONECT      C4     4 N    C3   O    H5
CONECT      C3     4 C4   O1   C2   H6
CONECT      O1     2 C3   H7
CONECT      C2     4 C3   O2   C1   H8
CONECT      O2     2 C2   H9
CONECT      O      2 C4   C1
CONECT      C1     4 C2   O    C    H10
CONECT      C      4 C1   O3   H11  H12
CONECT      O3     2 C    H13
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 O1
CONECT      H8     1 C2
CONECT      H9     1 O2
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 O3
END   
HET    FTU             33
HETNAM     FTU 5-fluorotubercidin
FORMUL      FTU    C11 H13 F1 N4 O4

RESIDUE   FTV     22
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C7   C2
CONECT      C7     3 C4   C9   H1
CONECT      C9     3 C7   CL2  C8
CONECT      CL2    1 C9
CONECT      C8     3 C9   C5   H2
CONECT      C5     3 C8   C2   H3
CONECT      C2     3 C4   C5   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   C3   C6   H4
CONECT      C3     4 C1   H5   H6   H7
CONECT      C6     3 C1   O3   O2
CONECT      O3     2 C6   H8
CONECT      O2     1 C6
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 O3
END   
HET    FTV             22
HETNAM     FTV (2R)-2-(2,4-dichlorophenoxy)propanoic acid
FORMUL      FTV    C9 H8 Cl2 O3

RESIDUE   FTW     85
CONECT      C8     3 C7   C9   H1
CONECT      C5     3 C6   C4   H2
CONECT      C6     3 C5   C7   H3
CONECT      N1     3 C2   C1   H4
CONECT      C2     4 N1   C3   H5   H6
CONECT      N3     3 N2   C14  C20
CONECT      C4     3 C5   C3   C9
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   C13
CONECT      C3     3 C2   C4   C12
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C4   C10
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C3   C11  H10
CONECT      C13    3 C1   N2   C21
CONECT      N2     2 N3   C13
CONECT      C14    4 N3   C15  H11  H12
CONECT      C15    4 C14  N4   H13  H14
CONECT      N4     3 C15  C16  H15
CONECT      C16    4 N4   C17  C18  C19
CONECT      C17    4 C16  H17  H18  H19
CONECT      C18    4 C16  H20  H21  H22
CONECT      C19    4 C16  O2   H23  H24
CONECT      O2     2 C19  H25
CONECT      C20    3 N3   C21  C36
CONECT      C21    3 C13  C20  C22
CONECT      C22    4 C21  N5   H26  H27
CONECT      N5     3 C22  C23  C35
CONECT      C23    4 N5   C24  H29  H30
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H31
CONECT      C26    3 C25  C27  H32
CONECT      C27    3 C26  O3   C29
CONECT      O3     2 C27  C28
CONECT      C28    4 O3   H33  H34  H35
CONECT      C29    3 C27  C30  C34
CONECT      C30    3 C24  C29  C31
CONECT      C31    3 C30  C32  H36
CONECT      C32    3 C31  C33  H37
CONECT      C33    3 C32  C34  H38
CONECT      C34    3 C29  C33  H39
CONECT      C35    4 N5   C36  H40  H41
CONECT      C36    4 C20  C35  H42  H43
CONECT      H1     1 C8
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N4
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 O2
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C28
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
END   
HET    FTW             85
HETNAM     FTW 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-
HETNAM   2 FTW oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-yl
HETNAM   3 FTW methyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-car
HETNAM   4 FTW boxamide
FORMUL      FTW    C36 H41 N5 O3

RESIDUE   FTX     48
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  C17
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C9   C1
CONECT      C11    4 O2   H2   H3   H4
CONECT      C7     4 C5   C13  N1   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      C9     4 C6   C8   H8   H9
CONECT      C10    4 O1   H10  H11  H12
CONECT      C12    3 N1   O3   H13
CONECT      C13    4 C14  C7   H14  H15
CONECT      N1     3 C7   C8   C12
CONECT      N2     3 C15  C16  H16
CONECT      C3     3 C4   C2   O2
CONECT      C1     3 C6   C2   H17
CONECT      C15    3 C14  N2   H18
CONECT      C16    3 N2   C17  C18
CONECT      C17    3 C14  C16  C21
CONECT      C18    3 C16  C19  CL1
CONECT      C19    3 C18  C20  H19
CONECT      C2     3 C3   C1   O1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C17  C20  H21
CONECT      O1     2 C10  C2
CONECT      O2     2 C11  C3
CONECT      O3     1 C12
CONECT      CL1    1 C18
CONECT      H1     1 C4
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 N2
CONECT      H17    1 C1
CONECT      H18    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    FTX             48
HETNAM     FTX (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethox
HETNAM   2 FTX y-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
FORMUL      FTX    C21 H21 Cl1 N2 O3

RESIDUE   FTY     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  C1
CONECT      C1     4 CZ   F1   F2   P
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    FTY             31
HETNAM     FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE
FORMUL      FTY    C10 H12 F2 N1 O5 P1

RESIDUE   FTZ     30
CONECT      C24    3 C25  C7   H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  O27  H3
CONECT      O27    2 C26  C7
CONECT      C7     3 C24  O27  C5
CONECT      C5     3 C7   N6   N4
CONECT      N6     2 C5   C2
CONECT      N4     2 C5   N3
CONECT      N3     3 N4   C2   H4
CONECT      C2     3 N6   N3   N1
CONECT      N1     3 C2   C9   H5
CONECT      C9     4 N1   C11  H6   H7
CONECT      C11    3 C9   C15  C14
CONECT      C15    3 C11  CL1  C23
CONECT      CL1    1 C15
CONECT      C23    3 C15  C16  H8
CONECT      C16    3 C23  C17  H9
CONECT      C17    3 C16  C14  H10
CONECT      C14    3 C11  C17  F18
CONECT      F18    1 C14
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H5     1 N1
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C23
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H4     1 N3
END   
HET    FTZ             30
HETNAM     FTZ N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-tri
HETNAM   2 FTZ azol-3-amine
FORMUL      FTZ    C13 H10 Cl1 F1 N4 O1

RESIDUE   FU0     19
CONECT      C      3 OXT  O2   O1
CONECT      C1     4 C2   C1'  H1   H1A
CONECT      OXT    2 C    HXT
CONECT      C2     3 C1   C3   O41
CONECT      O2     2 C    C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O41  H5
CONECT      C1'    4 C1   O2   H1' H1'A
CONECT      O41    2 C2   C5
CONECT      O1     1 C
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HXT    1 OXT
END   
HET    FU0             19
HETNAM     FU0 2-(furan-2-yl)ethyl hydrogen carbonate
FORMUL      FU0    C7 H8 O4

RESIDUE   FU1     13
CONECT      O1     2 C4   C5
CONECT      C2     4 C3   C4   H2   H2A
CONECT      C3     4 C2   C5   H3   H3A
CONECT      C4     4 O1   C2   H4   H4A
CONECT      C5     4 O1   C3   H5   H5A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
END   
HET    FU1             13
HETNAM     FU1 tetrahydrofuran
FORMUL      FU1    C4 H8 O1

RESIDUE   FU2     11
CONECT      C1     3 C2   OXT  H1
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      OXT    1 C1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FU2             11
HETNAM     FU2 FURFURAL
FORMUL      FU2    C5 H4 O2

RESIDUE   FU3     55
CONECT      C1     3 C11  C12  H1
CONECT      C2     3 C11  C13  H2
CONECT      C3     4 C4   C5   H3   H3A
CONECT      C4     4 C3   C19  H4   H4A
CONECT      C5     4 C3   C19  H5   H5A
CONECT      C6     4 C14  N26  H6   H21
CONECT      C7     4 C15  N26  H7   H22
CONECT      C8     4 C9   C10  H8   H8A
CONECT      C9     4 C8   C21  H9   H9A
CONECT      C10    4 C8   O28  H10 H10A
CONECT      C11    3 C1   C2  CL32
CONECT      C12    3 C1   C16  O28
CONECT      C13    3 C2   C16 CL33
CONECT      C14    3 C6   C15  C17
CONECT      C15    3 C7   C14  N23
CONECT      C16    3 C12  C13  C17
CONECT      C17    3 C14  C16  N24
CONECT      C18    3 N22  N23  N24
CONECT      C19    4 C4   C5   N25  H19
CONECT      C20    3 N25  N26  O27
CONECT      C21    4 C9   F29  F30  F31
CONECT      N22    3 C18 HN22 HN2A
CONECT      N23    2 C15  C18
CONECT      N24    2 C17  C18
CONECT      N25    3 C19  C20 HN25
CONECT      N26    3 C6   C7   C20
CONECT      O27    1 C20
CONECT      O28    2 C10  C12
CONECT      F29    1 C21
CONECT      F30    1 C21
CONECT      F31    1 C21
CONECT     CL32    1 C11
CONECT     CL33    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN25    1 N25
CONECT      H21    1 C6
CONECT      H22    1 C7
END   
HET    FU3             55
HETNAM     FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluoro
HETNAM   2 FU3 butoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-
HETNAM   3 FU3 6-carboxamide
FORMUL      FU3    C21 H22 Cl2 F3 N5 O2

RESIDUE   FU4     22
CONECT      C1     4 C2   O5  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
END   
HET    FU4             22
HETNAM     FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL
FORMUL      FU4    C6 H12 O4

RESIDUE   FU5     38
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   O8
CONECT      C4     3 C1   C9  CL10
CONECT      C5     3 C2   C11  H5
CONECT      N6     2 C2   C12
CONECT      C7     3 C3   C13  H7
CONECT      O8     2 C3   C14
CONECT      C9     3 C4   C13  H9
CONECT     CL10    1 C4
CONECT      C11    3 C5   N15  C16
CONECT      C12    3 N6   N15  N17
CONECT      C13    3 C7   C9   H13
CONECT      C14    4 O8   C18  H14 H14A
CONECT      N15    2 C11  C12
CONECT      C16    4 C11  H16 H16A H16B
CONECT      N17    3 C12 HN17 HN1A
CONECT      C18    4 C14  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    FU5             38
HETNAM     FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpy
HETNAM   2 FU5 rimidin-2-amine
FORMUL      FU5    C15 H15 Cl1 F3 N3 O1

RESIDUE   FU6     42
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C25
CONECT      N03    3 C02  C04  H1
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  C19
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  C10
CONECT      C09    3 C04  C08  H4
CONECT      C10    3 C08  N11  C18
CONECT      N11    2 C10  N12
CONECT      N12    3 N11  C13  H5
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C10  C13  C17
CONECT      C19    3 C06  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H15
CONECT      C22    4 N21  C23  H10  H16
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  H11
CONECT      C25    3 C02  C26  H12
CONECT      C26    3 C25  H13  H14
CONECT      H1     1 N03
CONECT      H2     1 C05
CONECT      H3     1 C07
CONECT      H4     1 C09
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H5     1 N12
CONECT      H15    1 N21
CONECT      H16    1 C22
END   
HET    FU6             42
HETNAM     FU6 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl
HETNAM   2 FU6 -benzamide
FORMUL      FU6    C20 H16 N4 O2

RESIDUE   FU7     55
CONECT      C1     3 C2   C6   C12
CONECT      F1     1 C20
CONECT      N1     3 C8   C9   C13
CONECT      O1     1 C13
CONECT      CL1    1 C6
CONECT      C2     3 C1   O2   C3
CONECT      F2     1 C20
CONECT      N2     2 C10  C11
CONECT      O2     2 C2   C14
CONECT      CL2    1 C4
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C11  C12
CONECT      C4     3 CL2  C3   C5
CONECT      N4     3 C11  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C13  C19  HN5
CONECT      C6     3 C1   CL1  C5
CONECT      N6     3 N7   C15  C16
CONECT      C7     3 C8   C10  C12
CONECT      N7     2 N6   C18
CONECT      C8     4 N1   C7   H8   H20
CONECT      C9     4 N1   C10  H9  H211
CONECT      C10    3 N2   C7   C9
CONECT      C11    3 N2   N3   N4
CONECT      C12    3 C1   N3   C7
CONECT      C13    3 N1   O1   N5
CONECT      C14    4 O2   C15  H14 H14A
CONECT      C15    4 N6   C14  H15 H15A
CONECT      C16    3 N6   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N7   C17  H18
CONECT      C19    4 N5   C20  H19 H19A
CONECT      C20    4 F1   F2   C19  C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C8
CONECT     H211    1 C9
END   
HET    FU7             55
HETNAM     FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]ph
HETNAM   2 FU7 enyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4
HETNAM   3 FU7 -d]pyrimidine-6-carboxamide
FORMUL      FU7    C21 H21 Cl2 F2 N7 O2

RESIDUE   FU8     20
CONECT      O3     1 C3
CONECT      C4     2 N4   FE1
CONECT      C5     3 O5   FE2  FE1
CONECT      C6     2 FE2  N6
CONECT      C7     2 O7   FE2
CONECT      O5     1 C5
CONECT      O7     1 C7
CONECT      N4     1 C4
CONECT      N6     1 C6
CONECT      S1     3 FE2  FE1  C1
CONECT      S2     3 FE2  FE1  C2
CONECT      C3     2 O3   FE1
CONECT      C2     4 S2   C1   H7   H8
CONECT      C1     4 S1   C2   H9   H10
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
END   
HET    FU8             20
HETNAM     FU8 dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1k
HETNAM   2 FU8 appaS:2kappaS)-mu-(ox omethylidene)diiron(2+)
FORMUL      FU8    C7 H4 Fe2 N2 O3 S2 2+

RESIDUE   FU9     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAT
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAZ
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   H6
CONECT      OAA    2 CAU HOAA
CONECT      OAB    1 CAU
CONECT      FAC    1 CBF
CONECT      FAD    1 CBF
CONECT      FAE    1 CBF
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAV  HAG
CONECT      CAH    3 CAF  CAX  HAH
CONECT      CAI    3 CAJ  CAW  HAI
CONECT      CAJ    3 CAI  CBB  HAJ
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAW  CBA  HAM
CONECT      CAN    4 CAO  CBE  HAN HANA
CONECT      CAO    4 CAN  CBE  HAO HAOA
CONECT      NAQ    2 CAZ  CBA
CONECT      NAS    3 CAV  CAZ HNAS
CONECT      NAT    3 C2   CBE HNAT
CONECT      CAU    3 OAA  OAB  CAW
CONECT      CAV    3 CAG  CAL  NAS
CONECT      CAW    3 CAI  CAM  CAU
CONECT      CAX    3 CAH  CAL  CBF
CONECT      CAZ    3 C4   NAQ  NAS
CONECT      CBA    3 CAM  NAQ  CBB
CONECT      CBB    3 C5   CAJ  CBA
CONECT      CBE    4 CAN  CAO  NAT  HBE
CONECT      CBF    4 FAC  FAD  FAE  CAX
CONECT      H6     1 C6
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
CONECT      HBE    1 CBE
END   
HET    FU9             48
HETSYN     FU9 CX-5279
HETNAM     FU9 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amin
HETNAM   2 FU9 o}pyrimido[4,5-c]quinoline-8-carboxylic acid
FORMUL      FU9    C22 H16 F3 N5 O2

RESIDUE   FUA     85
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O6   H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  C20
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O1   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C8   C13  C15  C21
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O2   H16
CONECT      C17    3 C13  C16  C22
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 C14 H211 H212 H213
CONECT      C22    3 C17  C23  C29
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    3 C22  O4   O5
CONECT      C31    3 C32  O2   O3
CONECT      C32    4 C31 H321 H322 H323
CONECT      O1     2 C11  HO1
CONECT      O2     2 C16  C31
CONECT      O3     1 C31
CONECT      O4     1 C29
CONECT      O5     2 C29  HO5
CONECT      O6     2 C3   HO6
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    FUA             85
HETNAM     FUA FUSIDIC ACID
FORMUL      FUA    C31 H48 O6

RESIDUE   FUB     20
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    FUB             20
HETSYN     FUB beta-L-arabinose; L-arabinose; arabinose
HETNAM     FUB beta-L-arabinofuranose
FORMUL      FUB    C5 H10 O5

RESIDUE   FUC     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FUC             23
HETSYN     FUC alpha-L-fucose; 6-deoxy-alpha-L-galactopyranose; L-fuco
HETSYN   2 FUC se; fucose
HETNAM     FUC alpha-L-fucopyranose
FORMUL      FUC    C6 H12 O5

RESIDUE   FUD     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    FUD             24
HETNAM     FUD D-fructose
FORMUL      FUD    C6 H12 O6

RESIDUE   FUE     76
CONECT      C1     4 C2   H41  H42  H43
CONECT      C2     4 C1   C3   N40  H44
CONECT      C3     4 C2   N4   H46  H45
CONECT      N4     3 C3   C5   C27
CONECT      C5     4 N4   C6   H48  H47
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H53  H51  H52
CONECT      C12    4 C10  H55  H56  H54
CONECT      C13    3 C10  C26  N14
CONECT      C15    3 C16  N14  H57
CONECT      C16    3 C15  C25  C17
CONECT      C19    3 C18  C20  H60
CONECT      C21    3 C23  C20  F22
CONECT      C23    3 C21  C24  H62
CONECT      C24    3 C23  C18  H63
CONECT      C25    3 C16  C26  H64
CONECT      C26    3 C13  C25  N8
CONECT      C27    4 N4   C28  C39  H65
CONECT      C28    4 C27  N29  H67  H66
CONECT      C31    3 C36  C30  C32
CONECT      C35    3 C36  C34  H73
CONECT      C36    3 C31  C35  C37
CONECT      C37    3 C36  N29  O38
CONECT      C39    4 C27  N40  H74  H75
CONECT      O7     1 C6
CONECT      N8     3 C6   C26  C9
CONECT      C9     4 C10  N8   H50  H49
CONECT      N14    2 C13  C15
CONECT      C17    4 C16  C18  H59  H58
CONECT      C18    3 C19  C24  C17
CONECT      C20    3 C19  C21  H61
CONECT      F22    1 C21
CONECT      N29    3 C28  C37  C30
CONECT      C30    4 C31  N29  H69  H68
CONECT      C32    3 C31  C33  H70
CONECT      C33    3 C32  C34  H71
CONECT      C34    3 C35  C33  H72
CONECT      O38    1 C37
CONECT      N40    3 C2   C39  H77
CONECT      H41    1 C1
CONECT      H42    1 C1
CONECT      H43    1 C1
CONECT      H44    1 C2
CONECT      H46    1 C3
CONECT      H45    1 C3
CONECT      H48    1 C5
CONECT      H47    1 C5
CONECT      H53    1 C11
CONECT      H51    1 C11
CONECT      H52    1 C11
CONECT      H55    1 C12
CONECT      H56    1 C12
CONECT      H54    1 C12
CONECT      H57    1 C15
CONECT      H60    1 C19
CONECT      H62    1 C23
CONECT      H63    1 C24
CONECT      H64    1 C25
CONECT      H65    1 C27
CONECT      H67    1 C28
CONECT      H66    1 C28
CONECT      H73    1 C35
CONECT      H74    1 C39
CONECT      H75    1 C39
CONECT      H50    1 C9
CONECT      H49    1 C9
CONECT      H59    1 C17
CONECT      H58    1 C17
CONECT      H61    1 C20
CONECT      H69    1 C30
CONECT      H68    1 C30
CONECT      H70    1 C32
CONECT      H71    1 C33
CONECT      H72    1 C34
CONECT      H77    1 N40
END   
HET    FUE             76
HETNAM     FUE 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-
HETNAM   2 FUE dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylid
HETNAM   3 FUE ene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoind
HETNAM   4 FUE ol-1-one
FORMUL      FUE    C32 H36 F1 N5 O2

RESIDUE   FUF     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      F2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FUF             22
HETSYN     FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE; 2,6-dide
HETSYN   2 FUF oxy-2-fluoro-beta-L-galactopyranose; 2-deoxy-2-fluoro-b
HETSYN   3 FUF eta-L-fucose; 2-deoxy-2-fluoro-L-fucose; 2-deoxy-2-fluo
HETSYN   4 FUF ro-fucose
HETNAM     FUF 2-deoxy-2-fluoro-beta-L-fucopyranose
FORMUL      FUF    C6 H11 F1 O4

RESIDUE   FUG     69
CONECT      C5     4 C4   C6   H51  H52
CONECT      C4     4 C5   C3   O41  H4
CONECT      C3     4 C4   C2   O31  H3
CONECT      C2     4 C3   C1   C21  H2
CONECT      C1     4 C2   C6   O11  C11
CONECT      C6     4 C5   C1   H61  H62
CONECT      O11    2 C1   HOB
CONECT      C11    4 C1  H111 H112 H113
CONECT      C21    4 C2   C22  C2A  O2A
CONECT      C22    4 C21  C23  O2A  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2A    4 C21 H2A1 H2A2 H2A3
CONECT      O2A    2 C21  C22
CONECT      C2B    4 C25 H2B1 H2B2 H2B3
CONECT      C2C    4 C25 H2C1 H2C2 H2C3
CONECT      O31    2 C3   C31
CONECT      C31    4 O31 H311 H312 H313
CONECT      O41    2 C4   C41
CONECT      C41    3 O41  O4A  C42
CONECT      O4A    1 C41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C4A  H49
CONECT      C4A    3 C49  O4B  O4C
CONECT      O4B    2 C4A HOB4
CONECT      O4C    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HOB    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2C3    1 C2C
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HOB4    1 O4B
END   
HET    FUG             69
HETNAM     FUG FUMAGILLIN
FORMUL      FUG    C26 H36 O7

RESIDUE   FUH     74
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N1
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   H4
CONECT      C4     4 C3   H5   H6   H7
CONECT      N1     3 C1   C5   H8
CONECT      C5     4 N1   C6   C9   H9
CONECT      C6     4 C5   O3   C7   H10
CONECT      O3     2 C6   H11
CONECT      C7     4 C6   C8   O4   H12
CONECT      C8     4 C7   H13  H14  H15
CONECT      O4     2 C7   C10
CONECT      C9     4 C5   O5   C10  H16
CONECT      O5     2 C9   H17
CONECT      C10    4 O4   C9   O6   H18
CONECT      O6     2 C10  P1
CONECT      P1     4 O6   O7   O8   O9
CONECT      O7     2 P1   H19
CONECT      O8     1 P1
CONECT      O9     2 P1   P2
CONECT      P2     4 O9   O10  O11  O12
CONECT      O10    1 P2
CONECT      O11    2 P2   H20
CONECT      O12    2 P2   C11
CONECT      C11    4 O12  C12  H21  H22
CONECT      C12    4 C11  C13  O14  H23
CONECT      C13    4 C12  O13  C14  H24
CONECT      O13    2 C13  H25
CONECT      C14    4 C13  C15  H26  H27
CONECT      C15    4 C14  O14  N2   H28
CONECT      O14    2 C12  C15
CONECT      N2     3 C15  C16  C20
CONECT      C16    3 N2   C17  H29
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H30  H31  H32
CONECT      C19    3 C17  O15  N3
CONECT      O15    1 C19
CONECT      N3     3 C19  C20  H33
CONECT      C20    3 N2   N3   O16
CONECT      O16    1 C20
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N1
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 O3
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 O5
CONECT      H18    1 C10
xxCONECT      H19    1 O7
xxCONECT      H20    1 O11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 O13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 N3
END   
HET    FUH             74
HETNAM     FUH [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene
HETNAM   2 FUH )pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidany
HETNAM   3 FUH l-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl
HETNAM   4 FUH -3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino
HETNAM   5 FUH ]oxan-2-yl] hydrogen phosphate
FORMUL      FUH    C20 H33 N3 O16 P2

RESIDUE   FUI     48
CONECT      C21    3 C20  C22  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C01  C05  N07
CONECT      C08    3 C09  N07  O16
CONECT      C09    3 C08  C10  N17
CONECT      C10    3 C09  C13  N11
CONECT      C12    4 N11  H7   H8   H9
CONECT      C13    4 C10  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  H14  H15  H16
CONECT      C18    3 N17  N19  O27
CONECT      C20    3 C21  C25  N19
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24 CL26
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C20  C24  H19
CONECT      N07    3 C06  C08  N11
CONECT      N11    3 C10  C12  N07
CONECT      N17    3 C09  C18  H20
CONECT      N19    3 C18  C20  H21
CONECT      O16    1 C08
CONECT      O27    1 C18
CONECT     CL26    1 C23
CONECT      H1     1 C21
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 N17
CONECT      H21    1 N19
END   
HET    FUI             48
HETNAM     FUI N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propa
HETNAM   2 FUI n-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea
FORMUL      FUI    C20 H21 Cl1 N4 O2

RESIDUE   FUJ     29
CONECT      C01    4 O02  H1   H2   H3
CONECT      C03    3 C04  C18  O02
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C13    3 C07  C14  H6
CONECT      C17    3 C18  C06  O16
CONECT      C18    3 C03  C17  H7
CONECT      C06    3 C05  C17  C07
CONECT      C07    3 C13  C06  C08
CONECT      C08    4 C07  P09  H8   H9
CONECT      C14    3 C13  O15  O16
CONECT      O02    2 C01  C03
CONECT      O10    2 P09  H10
CONECT      O11    2 P09  H11
CONECT      O12    1 P09
CONECT      O15    1 C14
CONECT      O16    2 C17  C14
CONECT      P09    4 C08  O10  O11  O12
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C13
CONECT      H7     1 C18
CONECT      H8     1 C08
CONECT      H9     1 C08
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
END   
HET    FUJ             29
HETNAM     FUJ [(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphoni
HETNAM   2 FUJ c acid
FORMUL      FUJ    C11 H11 O6 P1

RESIDUE   FUK     81
CONECT      C1     4 C2   H41  H42  H40
CONECT      C2     4 C1   C3   N39  H43
CONECT      C3     4 C2   N4   H44  H45
CONECT      N4     3 C3   C5   C28
CONECT      C5     4 N4   C6   H46  H47
CONECT      C6     3 C5   O7   N8
CONECT      C10    4 C11  C12  C13  C9
CONECT      C11    4 C10  H51  H52  H50
CONECT      C12    4 C10  H55  H53  H54
CONECT      C13    3 C10  N14  C18
CONECT      C15    3 C16  N14  H56
CONECT      C16    3 C15  C19  C17
CONECT      C19    4 C16  C21  O20  H58
CONECT      C21    3 C19  C22  C27
CONECT      C22    3 C21  C23  H60
CONECT      C23    3 C22  C24  H61
CONECT      C24    3 C23  C26  F25
CONECT      C26    3 C24  C27  H62
CONECT      C27    3 C21  C26  H63
CONECT      C28    4 N4   C38  C29  H64
CONECT      C31    4 N30  C32  C33  H67
CONECT      C35    4 C36  O34  H74  H73
CONECT      C36    4 C35  C37  N30  H75
CONECT      C37    4 C36  H76  H77  H78
CONECT      C38    4 C28  N39  H80  H79
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   C18
CONECT      C9     4 C10  N8   H48  H49
CONECT      N14    2 C13  C15
CONECT      C17    3 C16  C18  H57
CONECT      C18    3 C13  N8   C17
CONECT      O20    2 C19  H59
CONECT      F25    1 C24
CONECT      C29    4 C28  N30  H65  H66
CONECT      N30    3 C31  C36  C29
CONECT      C32    4 C31  H68  H69  H70
CONECT      C33    4 C31  O34  H71  H72
CONECT      O34    2 C35  C33
CONECT      N39    3 C2   C38  H81
CONECT      H41    1 C1
CONECT      H42    1 C1
CONECT      H40    1 C1
CONECT      H43    1 C2
CONECT      H44    1 C3
CONECT      H45    1 C3
CONECT      H46    1 C5
CONECT      H47    1 C5
CONECT      H51    1 C11
CONECT      H52    1 C11
CONECT      H50    1 C11
CONECT      H55    1 C12
CONECT      H53    1 C12
CONECT      H54    1 C12
CONECT      H56    1 C15
CONECT      H58    1 C19
CONECT      H60    1 C22
CONECT      H61    1 C23
CONECT      H62    1 C26
CONECT      H63    1 C27
CONECT      H64    1 C28
CONECT      H67    1 C31
CONECT      H74    1 C35
CONECT      H73    1 C35
CONECT      H75    1 C36
CONECT      H76    1 C37
CONECT      H77    1 C37
CONECT      H78    1 C37
CONECT      H80    1 C38
CONECT      H79    1 C38
CONECT      H48    1 C9
CONECT      H49    1 C9
CONECT      H57    1 C17
CONECT      H59    1 O20
CONECT      H65    1 C29
CONECT      H66    1 C29
CONECT      H68    1 C32
CONECT      H69    1 C32
CONECT      H70    1 C32
CONECT      H71    1 C33
CONECT      H72    1 C33
CONECT      H81    1 N39
END   
HET    FUK             81
HETNAM     FUK 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholi
HETNAM   2 FUK n-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4
HETNAM   3 FUK -fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrr
HETNAM   4 FUK olo[3,2-b]pyridin-1-yl]ethanone
FORMUL      FUK    C30 H42 F1 N5 O3

RESIDUE   FUL     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
END   
HET    FUL             23
HETSYN     FUL beta-L-fucose; 6-deoxy-beta-L-galactopyranose; L-fucose
HETSYN   2 FUL ; fucose; 6-DEOXY-BETA-L-GALACTOSE
HETNAM     FUL beta-L-fucopyranose
FORMUL      FUL    C6 H12 O5

RESIDUE   FUM     12
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
END   
HET    FUM             12
HETNAM     FUM FUMARIC ACID
FORMUL      FUM    C4 H4 O4

RESIDUE   FUN     32
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C11
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   C10
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   H9
CONECT      O3     2 C6   C9
CONECT      C10    3 C4   C11  C12
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C10  O4   O5
CONECT      O4     2 C12  HO4
CONECT      O5     1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HO4    1 O4
END   
HET    FUN             32
HETSYN     FUN Furosemide
HETNAM     FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZ
HETNAM   2 FUN OIC ACID
FORMUL      FUN    C12 H11 Cl1 N2 O5 S1

RESIDUE   FUO     74
CONECT      C10    3 C09  C11 H101
CONECT      C13    4 C14  O12 H132 H131
CONECT      C17    4 C16  N18 H172 H171
CONECT      C21    4 C22  C19 H212 H211
CONECT      C22    4 C21  C24  C23 H221
CONECT      C24    4 C22  C23 H242 H241
CONECT      C26    4 C25  N15 H261 H262
CONECT      C28    3 C08  C27 H281
CONECT      C02    3 C03  N31  O01
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    3 C03  C05  N30
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08  C29
CONECT      C08    3 C28  C07  C09
CONECT      C09    3 C10  C08 H091
CONECT      C11    3 C10  C27  O12
CONECT      C14    4 C13  N15 H141 H142
CONECT      C16    4 C17  N15 H161 H162
CONECT      C19    3 C21  N18  O20
CONECT      C23    4 C22  C24 H232 H231
CONECT      C25    4 C26  N18 H252 H251
CONECT      C27    3 C28  C11 H271
CONECT      C29    3 C07  N30 H291
CONECT      C32    4 C33  N31 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C33  C37 H381
CONECT      N15    3 C26  C14  C16
CONECT      N18    3 C17  C19  C25
CONECT      N30    2 C04  C29
CONECT      N31    3 C02  C32 H311
CONECT      O01    1 C02
CONECT      O12    2 C13  C11
CONECT      O20    1 C19
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H091    1 C09
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H311    1 N31
END   
HET    FUO             74
HETNAM     FUO 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]eth
HETNAM   2 FUO oxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
FORMUL      FUO    C31 H36 N4 O3

RESIDUE   FUP     37
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  F3'  C2'  H3'
CONECT      F3'    1 C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FUP             37
HETSYN     FUP FUDP
HETNAM     FUP 2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE
FORMUL      FUP    C9 H13 F1 N2 O10 P2

RESIDUE   FUQ     50
CONECT      O11    2 MO1  H1
CONECT      O12    2 MO1  H2
CONECT      O13    2 MO1  H3
CONECT      O14    2 MO1  H4
CONECT      O15    2 MO1  MO4
CONECT      O21    2 MO2  H5
CONECT      O22    2 MO2  H6
CONECT      O23    2 MO2  H7
CONECT      O24    2 MO2  H8
CONECT      O25    2 MO1  MO2
CONECT      O31    2 MO3  H9
CONECT      O32    2 MO3  H10
CONECT      O33    2 MO3  H11
CONECT      O34    2 MO3  H12
CONECT      O35    2 MO2  MO3
CONECT      O41    2 MO4  H13
CONECT      O42    2 MO4  H14
CONECT      O43    2 MO4  H15
CONECT      O44    2 MO4  H16
CONECT      O45    2 MO4  MO5
CONECT      O51    2 MO5  H17
CONECT      O52    2 MO5  H18
CONECT      O53    2 MO5  H19
CONECT      O54    2 MO5  H20
CONECT      O55    2 MO3  MO5
CONECT      H1     1 O11
CONECT      H2     1 O12
CONECT      H3     1 O13
CONECT      H4     1 O14
CONECT      H5     1 O21
CONECT      H6     1 O22
CONECT      H7     1 O23
CONECT      H8     1 O24
CONECT      H9     1 O31
CONECT      H10    1 O32
CONECT      H11    1 O33
CONECT      H12    1 O34
CONECT      H13    1 O41
CONECT      H14    1 O42
CONECT      H15    1 O43
CONECT      H16    1 O44
CONECT      H17    1 O51
CONECT      H18    1 O52
CONECT      H19    1 O53
CONECT      H20    1 O54
END   
HET    FUQ             50
HETNAM     FUQ Mo5 Cluster
FORMUL      FUQ    H20 Mo5 O25

RESIDUE   FUR     21
CONECT      O3     1 N1
CONECT      N1     3 O3   O2   C1
CONECT      O2     1 N1
CONECT      C1     3 N1   O1   C2
CONECT      O1     2 C1   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   N2   H5
CONECT      N2     2 C5   N3
CONECT      N3     3 N2   C8   C6
CONECT      C8     3 N3   O5   O4
CONECT      O5     1 C8
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   O4   H7
CONECT      O4     2 C8   C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FUR             21
HETNAM     FUR Furazolidone
FORMUL      FUR    C8 H5 N3 O5

RESIDUE   FUS      9
CONECT      NAA    3 SAE  H1   H2
CONECT      SAE    4 NAA  OAC  OAD  NAB
CONECT      OAC    1 SAE
CONECT      OAD    1 SAE
CONECT      NAB    3 SAE  H3   H4
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H3     1 NAB
CONECT      H4     1 NAB
END   
HET    FUS              9
HETNAM     FUS sulfuric diamide
FORMUL      FUS    H4 N2 O2 S1

RESIDUE   FUU     40
CONECT      CAI    3 CAD  CAY  H1
CONECT      CAD    3 CAI  CAF  H2
CONECT      CAF    3 CAD  OAR  H3
CONECT      OAR    2 CAF  CAY
CONECT      CAY    3 CAI  OAR  CAZ
CONECT      CAZ    3 CAY  OAS  NAN
CONECT      OAS    2 CAZ  CAX
CONECT      NAN    2 CAZ  NAM
CONECT      NAM    2 NAN  CAX
CONECT      CAX    3 OAS  NAM  NAP
CONECT      NAP    3 CAX  CAU  H4
CONECT      CAU    3 NAP  OAB  NAO
CONECT      OAB    1 CAU
CONECT      NAO    3 CAU  CAK  H5
CONECT      CAK    4 NAO  CAV  H6   H7
CONECT      CAV    3 CAK  CAJ  CAG
CONECT      CAJ    3 CAV  CAW  H8
CONECT      CAG    3 CAV  CAE  H9
CONECT      CAE    3 CAG  CAH  H10
CONECT      CAH    3 CAE  CAW  H11
CONECT      CAW    3 CAJ  CAH  OAQ
CONECT      OAQ    2 CAW  CAL
CONECT      CAL    4 OAQ  CAT  H12  H13
CONECT      CAT    3 CAL  OAC  OAA
CONECT      OAC    1 CAT
CONECT      OAA    2 CAT  H14
CONECT      H1     1 CAI
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 NAP
CONECT      H5     1 NAO
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAJ
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAH
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 OAA
END   
HET    FUU             40
HETNAM     FUU 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)me
HETNAM   2 FUU thyl)phenoxy)acetic acid
FORMUL      FUU    C16 H14 N4 O6

RESIDUE   FUV     62
CONECT      C10    3 C07  O11  O12
CONECT      C15    4 C14  N16  H1   H2
CONECT      C14    4 C15  N13  H3   H4
CONECT      C02    4 C03  C08  O01  H5
CONECT      C03    4 C02  C05  O04  H6
CONECT      C05    4 C03  N13  O06  H7
CONECT      C07    4 C10  C08  O06  H8
CONECT      C08    4 C02  C07  O09  H9
CONECT      C17    4 C18  N16  H10  H11
CONECT      C18    4 C17  N13  H12  H13
CONECT      C19    3 C25  N16  N20
CONECT      C21    4 C22  C34  N20  H15
CONECT      C22    4 C21  C31  O23  H16
CONECT      C24    3 C25  C30  O23
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C29  CL1
CONECT      C29    3 C27  C30  H18
CONECT      C30    3 C24  C29  H19
CONECT      C31    4 C22  C32  H20  H21
CONECT      C32    3 C31  C33  H22
CONECT      C33    3 C32  C34  H23
CONECT      C34    4 C21  C33  H24  H25
CONECT      N13    3 C14  C05  C18
CONECT      N16    3 C15  C17  C19
CONECT      N20    2 C19  C21
CONECT      O01    2 C02  H30
CONECT      O04    2 C03  H31
CONECT      O06    2 C05  C07
CONECT      O09    2 C08  H32
CONECT      O11    1 C10
CONECT      O12    2 C10  H33
CONECT      O23    2 C22  C24
CONECT      CL1    1 C27
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C05
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C26
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H30    1 O01
CONECT      H31    1 O04
CONECT      H32    1 O09
CONECT      H33    1 O12
END   
HET    FUV             62
HETNAM     FUV (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiper
HETNAM   2 FUV azin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepi
HETNAM   3 FUV ne
FORMUL      FUV    C23 H28 Cl1 N3 O7

RESIDUE   FUX     15
CONECT      C1     3 C2   OXT  H1
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   HO8
CONECT      OXT    1 C1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO8    1 O8
END   
HET    FUX             15
HETNAM     FUX 5-HYDROXYMETHYL-FURFURAL
FORMUL      FUX    C6 H6 O3

RESIDUE   FUY     25
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     2 C1   N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 N1   N3
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   HN3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    FUY             25
HETSYN     FUY 1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro
HETSYN   2 FUY -2H-pyran-2-yl]triaza-1,2-dien-2-ium; IMINO-[(2S,3S,4R,
HETSYN   3 FUY 5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-2-YL]IMINO-AZANIU
HETSYN   4 FUY M
HETNAM     FUY beta-L-fucosyl-azide
FORMUL      FUY    C6 H12 N3 O4 1+

RESIDUE   FUZ     27
CONECT      OAA    1 CAM
CONECT      OAB    2 CAM HOAB
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  OAL  HAF
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAH    3 CAC  CAO  HAH
CONECT      CAI    3 CAD  CAP  HAI
CONECT      CAJ    4 NAK  CAN  HAJ HAJA
CONECT      NAK    3 CAJ  CAO HNAK
CONECT      OAL    2 CAF  CAN
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAG  CAJ  OAL
CONECT      CAO    3 CAH  NAK  CAP
CONECT      CAP    3 CAI  CAM  CAO
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
END   
HET    FUZ             27
HETNAM     FUZ 2-[(furan-2-ylmethyl)amino]benzoic acid
FORMUL      FUZ    C12 H11 N1 O3

RESIDUE   FV0     41
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FV0             41
HETNAM     FV0 (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan
HETNAM   2 FV0 -2-ol
FORMUL      FV0    C14 H24 N2 O1

RESIDUE   FV1     20
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      V      4 O1   O2   O3   O2P
CONECT      C1     4 O    P    C2   H1
CONECT      O1     2 V    HO1
CONECT      C2     4 O    C1   C3   H2
CONECT      O2     2 V    HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     1 V
CONECT      O1P    1 P
CONECT      O2P    2 P    V
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT     HO3P    1 O3P
END   
HET    FV1             20
HETNAM     FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kapp
HETNAM   2 FV1 aO}oxovanadium
FORMUL      FV1    C3 H8 O7 P1 V1

RESIDUE   FV2     38
CONECT      O3     2 MO1  MO3
CONECT      O1     1 MO1
CONECT      O11    3 MO4  MO6  MO7
CONECT      O12    1 MO4
CONECT      O13    1 MO5
CONECT      O14    1 MO5
CONECT      O15    1 MO5
CONECT      O16    3 MO6  MO7  MO8
CONECT      O17    1 MO8
CONECT      O18    1 MO6
CONECT      O19    1 MO7
CONECT      O2     1 MO1
CONECT      O20    1 MO8
CONECT      O22    2 MO5  MO8
CONECT      O24    2 MO1  MO2
CONECT      O25    3 MO2  MO5  MO7
CONECT      O26    3 MO3  MO4  MO6
CONECT      O27    1 MO3
CONECT      O28    2 MO7  MO8
CONECT      O29    1 MO8
CONECT      O33    1 MO3
CONECT      O34    1 MO6
CONECT      O35    1 MO6
CONECT      O36    1 MO7
CONECT      O4     3 MO1  MO3  MO4
CONECT      O5     3 MO1  MO2  MO4
CONECT      O6     2 MO2  MO5
CONECT      O7     2 MO2  MO4
CONECT      O8     1 MO2
CONECT      O9     1 MO3
END   
HET    FV2             38
HETNAM     FV2 Mo8 cluster
FORMUL      FV2    Mo8 O30

RESIDUE   FV3     53
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   O6   C3   H4
CONECT      O6     2 C2   H5
CONECT      C3     4 C2   O5   H6   H7
CONECT      O5     2 C3   C6
CONECT      C6     4 O5   C7   H8   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H11  H12  H13
CONECT      C9     4 C8   C11  H14  H15
CONECT      C11    4 C9   C12  H16  H17
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H19  H20  H21
CONECT      C15    4 C13  C16  H22  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C20  C19
CONECT      C20    4 C18  H27  H28  H29
CONECT      C19    4 C18  H30  H31  H32
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O6
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C19
END   
HET    FV3             53
HETNAM     FV3 (2S)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]
HETNAM   2 FV3 propane-1,2-diol
FORMUL      FV3    C18 H32 O3

RESIDUE   FV4     48
CONECT      N1     2 C5   C6
CONECT      N3     3 C13  C14  H1
CONECT      C4     4 N    C3   H3   H4
CONECT      C5     3 N1   N    N2
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C11  C9   H7
CONECT      C13    4 N3   C12  H8   H9
CONECT      C15    4 C14  N2   H10  H11
CONECT      C17    3 C16  C18  C19
CONECT      N      3 C4   C5   C11
CONECT      C      4 C1   H12  H13  H14
CONECT      C1     3 C    C19  C2
CONECT      C11    3 C6   C10  N
CONECT      C12    4 C13  N2   H15  H16
CONECT      C14    4 N3   C15  H17  H18
CONECT      C16    3 C17  C3   H19
CONECT      C18    4 C17  H20  H21  H22
CONECT      C19    3 C17  C1   F
CONECT      C2     3 C1   C3   H23
CONECT      C3     3 C4   C16  C2
CONECT      C9     3 C8   C10  CL
CONECT      F      1 C19
CONECT      N2     3 C5   C15  C12
CONECT      CL     1 C9
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C2
END   
HET    FV4             48
HETNAM     FV4 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(pip
HETNAM   2 FV4 erazin-1-yl)-1H-benzimidazole
FORMUL      FV4    C20 H22 Cl1 F1 N4

RESIDUE   FV5     79
CONECT      C12    4 C11  C13  H1   H2
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H3   H4
CONECT      C19    4 C11  O20  H5   S1
CONECT      C23    4 C24  C35  O22  H7
CONECT      C24    4 C23  C25  H8   H9
CONECT      C26    4 C27  C25  H10  H11
CONECT      C27    4 C26  N28  H12  H13
CONECT      C31    4 S29  H14  H15  H16
CONECT      C02    3 N03  O01  O22
CONECT      C04    4 C05  C09  N03  H17
CONECT      C05    4 C04  C06  H18  H19
CONECT      C06    4 C05  C07  C08  H20
CONECT      C07    4 C06  H21  H22  H23
CONECT      C08    4 C06  H24  H25  H26
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C12  C19  N10  H27
CONECT      C13    4 C12  C14  C17  H28
CONECT      C17    4 C16  C13  H29  H30
CONECT      C25    4 C24  C26  C34  C35
CONECT      C33    4 C34  N28  H31  H32
CONECT      C34    4 C25  C33  H33  H34
CONECT      C35    4 C23  C25  H35  H36
CONECT      N03    3 C02  C04  H37
CONECT      N10    3 C09  C11  H38
CONECT      N15    3 C14  C16  H39
CONECT      N28    3 C27  C33  S29
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H40
CONECT      O21    1 C09
CONECT      O22    2 C23  C02
CONECT      O30    1 S29
CONECT      O32    1 S29
CONECT      S29    4 C31  N28  O30  O32
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C19
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C04
CONECT      H18    1 C05
CONECT      H19    1 C05
CONECT      H20    1 C06
CONECT      H21    1 C07
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C08
CONECT      H25    1 C08
CONECT      H26    1 C08
CONECT      H27    1 C11
CONECT      H28    1 C13
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 N03
CONECT      H38    1 N10
CONECT      H39    1 N15
CONECT      H40    1 O20
CONECT      S1     4 C19  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H6
CONECT      H6     1 O3
END   
HET    FV5             79
HETNAM     FV5 (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspi
HETNAM   2 FV5 ro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)
HETNAM   3 FV5 -2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      FV5    C23 H40 N4 O10 S2

RESIDUE   FV7     58
CONECT      N1     2 C5   C6
CONECT      N3     3 C20  C19  H1
CONECT      C4     4 C3   N    H3   H4
CONECT      C5     3 N1   N    N2
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C10    3 C11  C9   H6
CONECT      C13    3 C12  C14  H7
CONECT      C15    3 C16  C14  H8
CONECT      C17    3 C12  CL1  C16
CONECT      C20    4 N3   C21  H9   H10
CONECT      C21    4 C20  N2   H11  H12
CONECT      C22    3 C23  C3   H13
CONECT      C24    4 C23  H14  H15  H16
CONECT      F      1 C25
CONECT      C25    3 F    C1   C23
CONECT      C1     3 C25  C    C2
CONECT      C      4 C1   H17  H18  H19
CONECT      C23    3 C22  C24  C25
CONECT      C3     3 C4   C22  C2
CONECT      C2     3 C1   C3   H20
CONECT      N      3 C4   C5   C11
CONECT      C11    3 C6   C10  N
CONECT      C9     3 C8   C10  CL
CONECT      CL     1 C9
CONECT      C12    3 C7   C13  C17
CONECT      CL1    1 C17
CONECT      C16    3 C15  C17  H21
CONECT      C14    3 C13  C15  H22
CONECT      N2     3 C5   C21  C18
CONECT      C19    4 N3   C18  H23  H24
CONECT      C18    4 N2   C19  H25  H26
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C
CONECT      H20    1 C2
CONECT      H21    1 C16
CONECT      H22    1 C14
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 C18
END   
HET    FV7             58
HETNAM     FV7 6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylph
HETNAM   2 FV7 enyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
FORMUL      FV7    C26 H25 Cl2 F1 N4

RESIDUE   FV8     43
CONECT      CAJ    3 NAN  CAT  H1
CONECT      NAN    3 CAJ  CAI  H2
CONECT      CAI    3 NAN  NAO  H3
CONECT      NAO    2 CAI  CAT
CONECT      CAT    3 CAJ  NAO  CAK
CONECT      CAK    4 CAT  CAL  H5   H6
CONECT      CAL    4 CAK  NAY  H7   H8
CONECT      NAY    3 CAL  OAE  C
CONECT      OAE    2 NAY  H9
CONECT      C      3 NAY  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H10
CONECT      N      2 CA   CAR
CONECT      CB     4 CA   CG2  OG1  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      OG1    2 CB   CAR
CONECT      CAR    3 N    OG1  CAV
CONECT      CAV    3 CAR  CAH  CAU
CONECT      CAH    3 CAV  CAF  H15
CONECT      CAF    3 CAH  CAG  H16
CONECT      CAG    3 CAF  CAS  H17
CONECT      CAS    3 CAG  OAC  CAU
CONECT      OAC    2 CAS  H18
CONECT      CAU    3 CAV  CAS  OAD
CONECT      OAD    2 CAU  H19
CONECT      H1     1 CAJ
CONECT      H2     1 NAN
CONECT      H3     1 CAI
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 OAE
CONECT      H10    1 CA
CONECT      H11    1 CB
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 CAH
CONECT      H16    1 CAF
CONECT      H17    1 CAG
CONECT      H18    1 OAC
CONECT      H19    1 OAD
END   
HET    FV8             43
HETNAM     FV8 (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H
HETNAM   2 FV8 }-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihyd
HETNAM   3 FV8 ro-1,3-oxazole-4-carboxamide
FORMUL      FV8    C16 H18 N4 O5

RESIDUE   FV9     52
CONECT      OBD    2 PBB  H1
CONECT      PBB    4 OBD  OBE  OBC  CAB
CONECT      OBE    1 PBB
CONECT      OBC    2 PBB  H2
CONECT      CAB    4 PBB  PBF  NAA  H3
CONECT      PBF    4 CAB  OBH  OBI  OBG
CONECT      OBH    2 PBF  H4
CONECT      OBI    2 PBF  H5
CONECT      OBG    1 PBF
CONECT      NAA    3 CAB  C4   H6
CONECT      C4     3 NAA  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CAI  C6
CONECT      CAI    3 C5   CAJ  H7
CONECT      CAJ    3 CAI  SAK  H8
CONECT      SAK    2 CAJ  C6
CONECT      C6     3 C5   SAK  N1
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   CAL
CONECT      CAL    3 C2   CAQ  CAM
CONECT      CAQ    3 CAL  CAP  H9
CONECT      CAM    3 CAL  CAN  H10
CONECT      CAN    3 CAM  CAO  H11
CONECT      CAO    3 CAN  CAP  H12
CONECT      CAP    3 CAQ  CAO  NAR
CONECT      NAR    3 CAP  CAS  H13
CONECT      CAS    3 NAR  OAU  CAT
CONECT      OAU    1 CAS
CONECT      CAT    3 CAS  CAV  CAZ
CONECT      CAV    3 CAT  CAW  H14
CONECT      CAW    3 CAV  CAX  H15
CONECT      CAX    3 CAW  FBA  CAY
CONECT      FBA    1 CAX
CONECT      CAY    3 CAX  CAZ  H16
CONECT      CAZ    3 CAT  CAY  H17
xxCONECT      H1     1 OBD
xxCONECT      H2     1 OBC
CONECT      H3     1 CAB
xxCONECT      H4     1 OBH
xxCONECT      H5     1 OBI
CONECT      H6     1 NAA
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAQ
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 NAR
CONECT      H14    1 CAV
CONECT      H15    1 CAW
CONECT      H16    1 CAY
CONECT      H17    1 CAZ
END   
HET    FV9             52
HETNAM     FV9 {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thien
HETNAM   2 FV9 o[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic a
HETNAM   3 FV9 cid)
FORMUL      FV9    C20 H17 F1 N4 O7 P2 S1

RESIDUE   FVA     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    CN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      O1     1 CN
CONECT      CN     3 N    O1   HN
CONECT      HN     1 CN
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    FVA             21
HETNAM     FVA N-formyl-L-valine
FORMUL      FVA    C6 H11 N1 O3

RESIDUE   FVC     51
CONECT      B33    3 C32  O34  O35
CONECT      C02    3 C06  N03  O01
CONECT      C04    4 N03  H1   H2   H3
CONECT      C05    4 N03  H4   H5   H6
CONECT      C06    3 C02  C07  C40
CONECT      C07    3 C06  N08  H7
CONECT      C09    3 C10  N08  H8
CONECT      C10    3 C09  C11  C40
CONECT      C11    3 C10  C12  C39
CONECT      C12    3 C11  N13  H9
CONECT      C14    3 C38  N13  N15
CONECT      C16    3 C17  N15  H10
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  C37
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  C32
CONECT      C21    4 C20  H12  H13  H14
CONECT      C32    3 B33  C20  C36
CONECT      C36    3 C32  C37  H15
CONECT      C37    3 C18  C36  H16
CONECT      C38    3 C14  C17  C39
CONECT      C39    3 C11  C38  H17
CONECT      C40    3 C06  C10  H18
CONECT      N03    3 C02  C04  C05
CONECT      N08    2 C07  C09
CONECT      N13    2 C12  C14
CONECT      N15    3 C14  C16  H19
CONECT      O01    1 C02
CONECT      O34    2 B33  H21
CONECT      O35    2 B33  H20
CONECT      H1     1 C04
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C39
CONECT      H18    1 C40
CONECT      H19    1 N15
CONECT      H20    1 O35
CONECT      H21    1 O34
END   
HET    FVC             51
HETNAM     FVC [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,
HETNAM   2 FVC 3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
FORMUL      FVC    C22 H21 B1 N4 O3

RESIDUE   FVD     61
CONECT      N1     3 C5   C6   C21
CONECT      N3     3 C8   C9   H1
CONECT      C4     3 C5   C22  C3
CONECT      C5     4 N1   C4   H3   H4
CONECT      C6     3 N1   N4   N2
CONECT      C7     4 C8   N2   H5   H6
CONECT      C8     4 N3   C7   H7   H8
CONECT      C10    4 N2   C9   H9   H10
CONECT      C13    3 C17  C14  C12
CONECT      C15    4 C14  N5   H11  H12
CONECT      C17    4 C13  C16  H13  H14
CONECT      C20    3 C21  C19  H15
CONECT      C21    3 N1   C20  C11
CONECT      C22    3 C4   C23  H16
CONECT      C24    4 C23  H17  H18  H19
CONECT      C14    3 C13  C15  H20
CONECT      N5     3 C15  C16  H21
CONECT      C16    4 C17  N5   H23  H24
CONECT      C12    3 C13  C18  C11
CONECT      C18    3 C12  C19  H25
CONECT      C19    3 C20  C18  CL1
CONECT      CL1    1 C19
CONECT      C11    3 C21  C12  N4
CONECT      N4     2 C6   C11
CONECT      N2     3 C6   C7   C10
CONECT      C9     4 N3   C10  H26  H27
CONECT      C3     3 C4   C2   H28
CONECT      C2     3 C3   C1   C25
CONECT      C1     4 C2   H29  H30  H31
CONECT      C25    3 C2   F1   C23
CONECT      F1     1 C25
CONECT      C23    3 C22  C24  C25
CONECT      H1     1 N3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C14
CONECT      H21    1 N5
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C3
CONECT      H29    1 C1
CONECT      H30    1 C1
CONECT      H31    1 C1
END   
HET    FVD             61
HETNAM     FVD 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(pip
HETNAM   2 FVD erazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benz
HETNAM   3 FVD imidazole
FORMUL      FVD    C25 H29 Cl1 F1 N5

RESIDUE   FVE     79
CONECT      C13    4 C14  C17  C12  H1
CONECT      C14    3 C13  N15  O18
CONECT      C16    4 C17  N15  H2   H3
CONECT      C17    4 C13  C16  H4   H5
CONECT      C19    4 C11  O20  H6   S1
CONECT      O22    2 C23  C02
CONECT      N28    3 C33  C27  S29
CONECT      C31    4 S29  H8   H9   H10
CONECT      C33    4 N28  C34  H11  H12
CONECT      C34    4 C33  C25  H13  H14
CONECT      C35    4 C23  C25  H15  H16
CONECT      C12    4 C13  C11  H17  H18
CONECT      C23    4 O22  C35  C24  H19
CONECT      C24    4 C23  C25  H20  H21
CONECT      C26    4 C27  C25  H22  H23
CONECT      C27    4 N28  C26  H24  H25
CONECT      C02    3 O22  N03  O01
CONECT      C04    4 C05  C09  N03  H26
CONECT      C05    4 C04  C06  H27  H28
CONECT      C06    4 C05  C07  C08  H29
CONECT      C07    4 C06  H30  H31  H32
CONECT      C08    4 C06  H33  H34  H35
CONECT      C09    3 C04  N10  O21
CONECT      C11    4 C19  C12  N10  H36
CONECT      C25    4 C34  C35  C24  C26
CONECT      N03    3 C02  C04  H37
CONECT      N10    3 C09  C11  H38
CONECT      N15    3 C14  C16  H39
CONECT      O01    1 C02
CONECT      O18    1 C14
CONECT      O20    2 C19  H40
CONECT      O21    1 C09
CONECT      O30    1 S29
CONECT      O32    1 S29
CONECT      S29    4 N28  C31  O30  O32
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C19
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C04
CONECT      H27    1 C05
CONECT      H28    1 C05
CONECT      H29    1 C06
CONECT      H30    1 C07
CONECT      H31    1 C07
CONECT      H32    1 C07
CONECT      H33    1 C08
CONECT      H34    1 C08
CONECT      H35    1 C08
CONECT      H36    1 C11
CONECT      H37    1 N03
CONECT      H38    1 N10
CONECT      H39    1 N15
CONECT      H40    1 O20
CONECT      S1     4 C19  O2   O3   O1
CONECT      O2     1 S1
CONECT      O3     2 S1   H7
CONECT      O1     1 S1
CONECT      H7     1 O3
END   
HET    FVE             79
HETNAM     FVE (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspi
HETNAM   2 FVE ro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)
HETNAM   3 FVE -2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
FORMUL      FVE    C23 H40 N4 O10 S2

RESIDUE   FVF     76
CONECT      C1     3 O1   OA1  N2
CONECT      O1     1 C1
CONECT      OA1    2 C1   CB1
CONECT      CB1    4 OA1  CG1 HB11 HB21
CONECT      CG1    3 CB1  CDB  CDC
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDC    3 CG1  CEC HD21
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEC    3 CDC  CZ1 HE21
CONECT      CZ1    3 CEB  CEC  HZ1
CONECT      N2     3 C1   CA2  HN2
CONECT      C2     3 O2   CA2  N3
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CB2    4 CA2  CG2 HB12 HB22
CONECT      CG2    3 CB2  CDL  CDM
CONECT      CDL    3 CG2  CEL HD12
CONECT      CDM    3 CG2  CEM HD22
CONECT      CEL    3 CDL  CZ2 HE12
CONECT      CEM    3 CDM  CZ2 HE22
CONECT      CZ2    3 CEL  CEM  HZ2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  P3   HA3
CONECT      CB3    4 CA3  CGD  CGN  HB3
CONECT      CGD    4 CB3 H113 H123 H133
CONECT      CGN    4 CB3 H213 H223 H233
CONECT      P3     4 CA3  OPV  OPW  OPX
CONECT      OPV    1 P3
CONECT      OPW    2 P3  HOP2
CONECT      OPX    2 P3   CA4
CONECT      CA4    4 OPX  C4   CB4  HA4
CONECT      C4     3 CA4  O4   O11
CONECT      O4     1 C4
CONECT      O11    2 C4  HXT4
CONECT      CB4    4 CA4  CG4 HB14 HB24
CONECT      CG4    3 CB4  CD5  CD6
CONECT      CD5    3 CG4  CE5 HD14
CONECT      CD6    3 CG4  CE6 HD24
CONECT      CE5    3 CD5  CZ4 HE14
CONECT      CE6    3 CD6  CZ4 HE24
CONECT      CZ4    3 CE5  CE6  HZ4
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HD11    1 CDB
CONECT     HD21    1 CDC
CONECT     HE11    1 CEB
CONECT     HE21    1 CEC
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HD12    1 CDL
CONECT     HD22    1 CDM
CONECT     HE12    1 CEL
CONECT     HE22    1 CEM
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     H113    1 CGD
CONECT     H123    1 CGD
CONECT     H133    1 CGD
CONECT     H213    1 CGN
CONECT     H223    1 CGN
CONECT     H233    1 CGN
xxCONECT     HOP2    1 OPW
CONECT      HA4    1 CA4
CONECT     HXT4    1 O11
CONECT     HB14    1 CB4
CONECT     HB24    1 CB4
CONECT     HD14    1 CD5
CONECT     HD24    1 CD6
CONECT     HE14    1 CE5
CONECT     HE24    1 CE6
CONECT      HZ4    1 CZ4
END   
HET    FVF             76
HETNAM     FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL
HETNAM   2 FVF )AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACI
HETNAM   3 FVF D
FORMUL      FVF    C30 H35 N2 O8 P1

RESIDUE   FVG     65
CONECT      N1     2 C5   C6
CONECT      N3     3 C16  H1   H2
CONECT      C4     4 N    C3   H4   H5
CONECT      C5     3 N1   N    N4
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C11  C9   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C15    4 C14  C16  N2   H10
CONECT      C17    4 C18  N4   H11  H12
CONECT      C20    4 C19  N4   H13  H14
CONECT      C21    3 C22  C3   H15
CONECT      C22    3 C21  C24  C23
CONECT      C24    3 C22  C1   F
CONECT      N      3 C4   C5   C11
CONECT      C      4 C1   H16  H17  H18
CONECT      C1     3 C24  C    C2
CONECT      C11    3 C6   C10  N
CONECT      C12    4 C13  N2   H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C16    4 N3   C15  H23  H24
CONECT      C18    4 C17  N5   H25  H26
CONECT      C19    4 C20  N5   H27  H28
CONECT      C2     3 C1   C3   H29
CONECT      C23    4 C22  H30  H31  H32
CONECT      C3     3 C4   C21  C2
CONECT      C9     3 C8   C10  CL
CONECT      F      1 C24
CONECT      N2     3 C7   C15  C12
CONECT      N4     3 C5   C17  C20
CONECT      N5     3 C18  C19  H33
CONECT      CL     1 C9
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C2
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 N5
END   
HET    FVG             65
HETNAM     FVG 1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)met
HETNAM   2 FVG hyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin
HETNAM   3 FVG -2-yl]methanamine
FORMUL      FVG    C25 H32 Cl1 F1 N6

RESIDUE   FVH     82
CONECT      N1     3 C1   H1   H2
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C21  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   N2   H8   H9
CONECT      N2     3 C5   C6   C21
CONECT      C6     4 N2   O2   C20  H11
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C19  H12
CONECT      C8     4 C7   O3   H13  H14
CONECT      O3     2 C8   P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     2 P1   H15
CONECT      O5     1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O7   O8   O9
CONECT      O7     1 P2
CONECT      O8     2 P2   H16
CONECT      O9     2 P2   C9
CONECT      C9     4 O9   C10  H17  H18
CONECT      C10    4 C9   O10  C18  H19
CONECT      O10    2 C10  C11
CONECT      C11    4 O10  N3   C17  H20
CONECT      N3     3 C11  C12  C16
CONECT      C12    3 N3   N4   H21
CONECT      N4     2 C12  C13
CONECT      C13    3 N4   C14  C16
CONECT      C14    3 C13  N5   N6
CONECT      N5     3 C14  H22  H23
CONECT      N6     2 C14  C15
CONECT      C15    3 N6   N7   H24
CONECT      N7     2 C15  C16
CONECT      C16    3 N3   C13  N7
CONECT      C17    4 C11  O11  C18  H25
CONECT      O11    2 C17  P3
CONECT      P3     4 O11  O12  O13  O14
CONECT      O12    1 P3
CONECT      O13    2 P3   H26
CONECT      O14    2 P3   H27
CONECT      C18    4 C10  C17  O15  H28
CONECT      O15    2 C18  H29
CONECT      C19    4 C7   O16  C20  H30
CONECT      O16    2 C19  H31
CONECT      C20    4 C6   C19  O17  H32
CONECT      O17    2 C20  H33
CONECT      C21    4 C2   N2   H34  H35
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
xxCONECT      H15    1 O4
xxCONECT      H16    1 O8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 N5
CONECT      H23    1 N5
CONECT      H24    1 C15
CONECT      H25    1 C17
xxCONECT      H26    1 O13
xxCONECT      H27    1 O14
CONECT      H28    1 C18
CONECT      H29    1 O15
CONECT      H30    1 C19
CONECT      H31    1 O16
CONECT      H32    1 C20
CONECT      H33    1 O17
CONECT      H34    1 C21
CONECT      H35    1 C21
END   
HET    FVH             82
HETNAM     FVH [[(2~{R},3~{S},4~{R},5~{R})-5-[(3~{R})-3-aminocarbonylp
HETNAM   2 FVH iperidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxi
HETNAM   3 FVH danyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-amino
HETNAM   4 FVH purin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methy
HETNAM   5 FVH l hydrogen phosphate
FORMUL      FVH    C21 H34 N7 O17 P3

RESIDUE   FVJ     61
CONECT      N1     2 C5   C6
CONECT      N3     3 C15  N2   H1
CONECT      C4     4 N    C3   H2   H3
CONECT      C5     3 N1   N    N4
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  N2
CONECT      C15    3 N3   C12  C16
CONECT      C17    4 C18  N4   H6   H7
CONECT      C20    4 C19  N4   H8   H9
CONECT      C21    3 C22  C3   H10
CONECT      C22    3 C21  C24  C23
CONECT      C24    3 C22  C1   F
CONECT      N      3 C4   C5   C11
CONECT      C      4 C1   H11  H12  H13
CONECT      C1     3 C24  C    C2
CONECT      C11    3 C6   C10  N
CONECT      C12    3 C7   C13  C15
CONECT      C14    4 C13  H14  H15  H16
CONECT      C16    4 C15  H17  H18  H19
CONECT      C18    4 C17  N5   H20  H21
CONECT      C19    4 C20  N5   H22  H23
CONECT      C2     3 C1   C3   H24
CONECT      C23    4 C22  H25  H26  H27
CONECT      C3     3 C4   C21  C2
CONECT      C9     3 C8   C10  CL
CONECT      F      1 C24
CONECT      N2     2 N3   C13
CONECT      N4     3 C5   C17  C20
CONECT      N5     3 C18  C19  H28
CONECT      CL     1 C9
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C2
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 N5
END   
HET    FVJ             61
HETNAM     FVJ 6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-
HETNAM   2 FVJ 3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzim
HETNAM   3 FVJ idazole
FORMUL      FVJ    C25 H28 Cl1 F1 N6

RESIDUE   FVK     49
CONECT      C4     4 C3   N1   H1   H2
CONECT      C5     3 O2   N1   N2
CONECT      C6     4 N2   C7   H3   H4
CONECT      C3     4 C4   O1   H5   H6
CONECT      C1     4 C2   N1   H7   H8
CONECT      C2     4 C1   O1   H9   H10
CONECT      O2     1 C5
CONECT      O5     2 C9   H11
CONECT      O4     2 C14  H12
CONECT      O3     2 C10  C11
CONECT      O1     2 C3   C2
CONECT      N1     3 C4   C5   C1
CONECT      N2     3 C5   C6   H13
CONECT      C7     4 C6   N3   H14  H15
CONECT      N3     3 C7   C8   H16
CONECT      C8     4 N3   C9   H18  H19
CONECT      C9     4 O5   C8   C10  H20
CONECT      C10    4 O3   C9   H21  H22
CONECT      C11    3 O3   C12  C16
CONECT      C12    3 C11  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      C14    3 O4   C13  C15
CONECT      C15    3 C14  C16  H25
CONECT      C16    3 C11  C15  H26
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 O5
CONECT      H12    1 O4
CONECT      H13    1 N2
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 N3
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 C16
END   
HET    FVK             49
HETNAM     FVK ~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propy
HETNAM   2 FVK l]amino]ethyl]morpholine-4-carboxamide
FORMUL      FVK    C16 H25 N3 O5

RESIDUE   FVM     62
CONECT      N1     2 C5   C6
CONECT      N3     3 C15  N2   H1
CONECT      C4     4 N    C3   H2   H3
CONECT      C5     3 N1   N    N4
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C11  C9   H5
CONECT      C13    3 C12  C14  N2
CONECT      C15    3 N3   C12  C16
CONECT      C17    4 C18  N4   H6   H7
CONECT      C20    4 C18  N5   H8   H9
CONECT      C21    4 C18  N4   H10  H11
CONECT      C22    3 C23  C3   H12
CONECT      C24    4 C23  H13  H14  H15
CONECT      N      3 C4   C5   C11
CONECT      C      4 C1   H16  H17  H18
CONECT      C1     3 C    C2   C25
CONECT      C11    3 C6   C10  N
CONECT      C12    3 C7   C13  C15
CONECT      C14    4 C13  H19  H20  H21
CONECT      C16    4 C15  H22  H23  H24
CONECT      C18    4 C17  C20  C21  C19
CONECT      C19    4 C18  N5   H25  H26
CONECT      C2     3 C1   C3   H27
CONECT      C23    3 C22  C24  C25
CONECT      C25    3 C1   C23  F
CONECT      C3     3 C4   C22  C2
CONECT      C9     3 C8   C10  CL
CONECT      F      1 C25
CONECT      N2     2 N3   C13
CONECT      N4     3 C5   C17  C21
CONECT      N5     3 C20  C19  H28
CONECT      CL     1 C9
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C2
CONECT      H28    1 N5
END   
HET    FVM             62
HETNAM     FVM 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dime
HETNAM   2 FVM thyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)m
HETNAM   3 FVM ethyl]-1H-benzimidazole
FORMUL      FVM    C26 H28 Cl1 F1 N6

RESIDUE   FVN     49
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N1   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C4   C8   H10
CONECT      O1     2 C7   C10
CONECT      C10    4 O1   H11  H12  H13
CONECT      N1     3 C2   C11  H14
CONECT      C11    4 N1   C12  H16  H17
CONECT      C12    4 C11  C13  O4   H18
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  N2
CONECT      C16    3 C15  C17  O2
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C13  C17  H21
CONECT      O2     2 C16  H22
CONECT      N2     3 C15  C19  H23
CONECT      C19    3 N2   O3   H24
CONECT      O3     1 C19
CONECT      O4     2 C12  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N1
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 O2
CONECT      H23    1 N2
CONECT      H24    1 C19
CONECT      H25    1 O4
END   
HET    FVN             49
HETNAM     FVN ~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-
HETNAM   2 FVN 2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methana
HETNAM   3 FVN mide
FORMUL      FVN    C19 H24 N2 O4

RESIDUE   FVP    132
CONECT      C10    4 C09  C11  H1   H2
CONECT      C13    3 C12  N15  O14
CONECT      C17    4 C16  C52  O18  H3
CONECT      C20    4 C21  C19  H4   H5
CONECT      C21    4 C20  C16  O22  H6
CONECT      C28    4 C27  C29  O33  H7
CONECT      C02    3 C03  N01  H8
CONECT      C03    3 C02  C06  N04
CONECT      C06    4 C03  C07  C11  H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  C09  H12  H13
CONECT      C09    4 C10  C08  H14  H15
CONECT      C11    4 C10  C06  H16  H17
CONECT      C12    4 C13  N01  H18  H19
CONECT      C16    4 C17  C21  N15  H20
CONECT      C19    4 C20  C23  O18  O26
CONECT      C23    3 C19  O24  O25
CONECT      C27    4 C28  O26  H21  H22
CONECT      C29    4 C28  C30  O51  H23
CONECT      C30    4 C29  C31  O50  H24
CONECT      C31    4 C30  C32  O49  H25
CONECT      C32    4 C31  O33  O34  H26
CONECT      C35    4 C36  C40  O34  H27
CONECT      C36    4 C35  C37  O48  H28
CONECT      C37    4 C36  C38  O47  H29
CONECT      C38    4 C37  O39  O43  H30
CONECT      C40    4 C35  C41  O39  H31
CONECT      C41    4 C40  O42  H32  H33
CONECT      C44    4 C45  O43  H34  H35
CONECT      C45    4 C44  N46  H36  H37
CONECT      C52    4 C17  C53  O68  H38
CONECT      C53    4 C52  C54  O67  H39
CONECT      C54    4 C53  N55  H40  H41
CONECT      C56    3 C58  N55  O57
CONECT      C58    3 C56  C59  C63
CONECT      C59    3 C58  C60  H42
CONECT      C60    3 C59  C61  C66
CONECT      C61    3 C60  C62  O65
CONECT      C62    3 C61  C63  C64
CONECT      C63    3 C58  C62  H43
CONECT      C64    4 C62  H44  H45  H46
CONECT      C66    4 C60  H47  H48  H49
CONECT      N01    3 C02  C12  N05
CONECT      N04    2 C03  N05
CONECT      N05    2 N01  N04
CONECT      N15    3 C13  C16  H50
CONECT      N46    3 C45  H51  H52
CONECT      N55    3 C54  C56  H54
CONECT      O14    1 C13
CONECT      O18    2 C17  C19
CONECT      O22    2 C21  H55
CONECT      O24    1 C23
CONECT      O25    2 C23  H56
CONECT      O26    2 C19  C27
CONECT      O33    2 C28  C32
CONECT      O34    2 C32  C35
CONECT      O39    2 C38  C40
CONECT      O42    2 C41  H57
CONECT      O43    2 C38  C44
CONECT      O47    2 C37  H58
CONECT      O48    2 C36  H59
CONECT      O49    2 C31  H60
CONECT      O50    2 C30  H61
CONECT      O51    2 C29  H62
CONECT      O57    1 C56
CONECT      O65    2 C61  H63
CONECT      O67    2 C53  H64
CONECT      O68    2 C52  H65
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C28
CONECT      H8     1 C02
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C16
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C35
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C38
CONECT      H31    1 C40
CONECT      H32    1 C41
CONECT      H33    1 C41
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H38    1 C52
CONECT      H39    1 C53
CONECT      H40    1 C54
CONECT      H41    1 C54
CONECT      H42    1 C59
CONECT      H43    1 C63
CONECT      H44    1 C64
CONECT      H45    1 C64
CONECT      H46    1 C64
CONECT      H47    1 C66
CONECT      H48    1 C66
CONECT      H49    1 C66
CONECT      H50    1 N15
CONECT      H51    1 N46
CONECT      H52    1 N46
CONECT      H54    1 N55
CONECT      H55    1 O22
CONECT      H56    1 O25
CONECT      H57    1 O42
CONECT      H58    1 O47
CONECT      H59    1 O48
CONECT      H60    1 O49
CONECT      H61    1 O50
CONECT      H62    1 O51
CONECT      H63    1 O65
CONECT      H64    1 O67
CONECT      H65    1 O68
END   
HET    FVP            132
HETNAM     FVP 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)ac
HETNAM   2 FVP etyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbe
HETNAM   3 FVP nzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2
HETNAM   4 FVP -ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-b
HETNAM   5 FVP eta-D-glucopyranoside
FORMUL      FVP    C42 H64 N6 O20

RESIDUE   FVQ     38
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 C10  N12  H11
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    FVQ             38
HETSYN     FVQ 3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside; D
HETSYN   2 FVQ -MANNOSE ALPHA1O-PROPYNYL PYRIDINE; 3-(pyridin-3-yl)pro
HETSYN   3 FVQ p-2-yn-1-yl alpha-D-mannoside; 3-(pyridin-3-yl)prop-2-y
HETSYN   4 FVQ n-1-yl D-mannoside; 3-(pyridin-3-yl)prop-2-yn-1-yl mann
HETSYN   5 FVQ oside
HETNAM     FVQ 3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside
FORMUL      FVQ    C14 H17 N1 O6

RESIDUE   FVR     62
CONECT      C10    4 C11  N09 H101 H102
CONECT      C11    4 C10  C12  N13 H111
CONECT      C12    4 C11  C07 H122 H121
CONECT      C14    3 N13  N15  N20
CONECT      C16    3 C18  N15  O17
CONECT      C18    3 C16  C19  N23
CONECT      C19    3 C18  C21  N20
CONECT      C21    3 C19  C22 H211
CONECT      C01    3 C02  C06  O26
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    4 C12  C04  C08 H071
CONECT      C08    4 C07  N09 H082 H081
CONECT      C22    3 C21  N23 H221
CONECT      C24    4 N15 H242 H241 H243
CONECT      C25    4 N09 H252 H253 H251
CONECT      C27    4 C28  O26 H272 H271
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C28  C32 H331
CONECT      N09    3 C10  C08  C25
CONECT      N13    3 C11  C14 H131
CONECT      N15    3 C14  C16  C24
CONECT      N20    2 C14  C19
CONECT      N23    3 C18  C22 H231
CONECT      O17    1 C16
CONECT      O26    2 C01  C27
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H211    1 C21
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT     H221    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H243    1 C24
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H131    1 N13
CONECT     H231    1 N23
END   
HET    FVR             62
HETNAM     FVR 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)
HETNAM   2 FVR piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
FORMUL      FVR    C26 H29 N5 O2

RESIDUE   FVS     88
CONECT      FAE    1 CBM
CONECT      CBM    4 FAE  FAF  FAG  CBO
CONECT      FAF    1 CBM
CONECT      FAG    1 CBM
CONECT      CBO    4 CBM  FAH  FAI  CBA
CONECT      FAH    1 CBO
CONECT      FAI    1 CBO
CONECT      CBA    4 CBO  CAT  H1   H2
CONECT      CAT    4 CBA  CAY  H3   H4
CONECT      CAY    4 CAT  SBI  H5   H6
CONECT      SBI    3 CAY  OAB  CAX
CONECT      OAB    1 SBI
CONECT      CAX    4 SBI  CAS  H8   H9
CONECT      CAS    4 CAX  CAQ  H10  H11
CONECT      CAQ    4 CAS  CAO  H12  H13
CONECT      CAO    4 CAQ  CAM  H14  H15
CONECT      CAM    4 CAO  CAN  H16  H17
CONECT      CAN    4 CAM  CAP  H18  H19
CONECT      CAP    4 CAN  CAR  H20  H21
CONECT      CAR    4 CAP  CAU  H22  H23
CONECT      CAU    4 CAR  CBH  H24  H25
CONECT      CBH    4 CAU  CBN  CAW  H26
CONECT      CBN    4 CBH  CBK  CBJ  H27
CONECT      CBK    4 CBN  CAZ  CBL  H28
CONECT      CAZ    4 CBK  CAV  H29  H30
CONECT      CAV    4 CAZ  CBG  H31  H32
CONECT      CBG    4 CAV  OAD  CBL  H33
CONECT      OAD    2 CBG  H34
CONECT      CBL    4 CBK  CBG  CAA  CBC
CONECT      CAA    4 CBL  H35  H36  H37
CONECT      CBC    4 CBL  CBB  H38  H39
CONECT      CBB    4 CBC  CBJ  H40  H41
CONECT      CBJ    4 CBN  CBB  CBF  H42
CONECT      CBF    3 CBJ  CAK  CBE
CONECT      CAK    3 CBF  CAJ  H43
CONECT      CAJ    3 CAK  CBD  H44
CONECT      CBD    3 CAJ  OAC  CAL
CONECT      OAC    2 CBD  H45
CONECT      CAL    3 CBD  CBE  H46
CONECT      CBE    3 CBF  CAL  CAW
CONECT      CAW    4 CBH  CBE  H47  H48
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAY
CONECT      H6     1 CAY
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H24    1 CAU
CONECT      H25    1 CAU
CONECT      H26    1 CBH
CONECT      H27    1 CBN
CONECT      H28    1 CBK
CONECT      H29    1 CAZ
CONECT      H30    1 CAZ
CONECT      H31    1 CAV
CONECT      H32    1 CAV
CONECT      H33    1 CBG
CONECT      H34    1 OAD
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CBC
CONECT      H39    1 CBC
CONECT      H40    1 CBB
CONECT      H41    1 CBB
CONECT      H42    1 CBJ
CONECT      H43    1 CAK
CONECT      H44    1 CAJ
CONECT      H45    1 OAC
CONECT      H46    1 CAL
CONECT      H47    1 CAW
CONECT      H48    1 CAW
END   
HET    FVS             88
HETSYN     FVS Fulvestrant
HETNAM     FVS (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-penta
HETNAM   2 FVS fluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17
HETNAM   3 FVS -diol
FORMUL      FVS    C32 H47 F5 O3 S1

RESIDUE   FVT     18
CONECT      C1     4 C    C2   H1   H2
CONECT      C3     3 O2   C4   C
CONECT      O2     1 C3
CONECT      C4     4 C3   N    H3   H4
CONECT      N      3 C4   H5   H6
CONECT      C      4 C1   C3   H8   H9
CONECT      C2     3 C1   O    O1
CONECT      O      1 C2
CONECT      O1     2 C2   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 O1
END   
HET    FVT             18
HETNAM     FVT 5-azanyl-4-oxidanylidene-pentanoic acid
FORMUL      FVT    C5 H9 N1 O3

RESIDUE   FVV     37
CONECT      C10    3 C17  F11  C18
CONECT      C13    3 C20  C04  H1
CONECT      C15    3 C09  C18  H2
CONECT      C17    3 C10  C16  H3
CONECT      C20    3 C13  C21  H4
CONECT      C21    3 C20  C14  H5
CONECT      C01    3 N02  N03  N06
CONECT      N02    3 C01  C04  C07
CONECT      N03    3 C01  C05  C08
CONECT      C04    3 C13  N02  C05
CONECT      C05    3 N03  C04  C14
CONECT      N06    2 C01  C12
CONECT      C07    4 N02  C09  H7   H8
CONECT      C08    4 N03  C19  H9   H10
CONECT      C09    3 C15  C07  C16
CONECT      F11    1 C10
CONECT      C12    4 N06  C19  H11  H12
CONECT      C14    3 C21  C05  H13
CONECT      C16    3 C17  C09  H14
CONECT      C18    3 C10  C15  H15
CONECT      C19    4 C08  C12  H16  H17
CONECT      H1     1 C13
CONECT      H2     1 C15
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    FVV             37
HETNAM     FVV 10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido
HETNAM   2 FVV [1,2-a]benzimidazole
FORMUL      FVV    C17 H16 F1 N3

RESIDUE   FVW     54
CONECT      OBD    1 CAN
CONECT      CAN    3 OBD  OBE  CAL
CONECT      OBE    2 CAN  H1
CONECT      CAL    4 CAN  CAK  H2   H3
CONECT      CAK    4 CAL  CAG  H4   H5
CONECT      CAG    4 CAK  CAJ  NAF  H6
CONECT      CAJ    3 CAG  OBC  OBB
CONECT      OBC    2 CAJ  H7
CONECT      OBB    1 CAJ
CONECT      NAF    3 CAG  CAE  H8
CONECT      CAE    3 NAF  OAH  N
CONECT      OAH    1 CAE
CONECT      N      3 CAE  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H11
CONECT      O      1 C
CONECT      CB     4 CA   CAD  H12  H13
CONECT      CAD    4 CB   CAM  H14  H15
CONECT      CAM    4 CAD  CAO  H16  H17
CONECT      CAO    3 CAM  OAP  NAQ
CONECT      OAP    1 CAO
CONECT      NAQ    3 CAO  CAY  CAR
CONECT      CAY    4 NAQ  H18  H19  H20
CONECT      CAR    3 NAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  H21
CONECT      CAT    3 CAS  CAU  H22
CONECT      CAU    3 CAT  FAX  NAV
CONECT      FAX    1 CAU
CONECT      NAV    2 CAU  CAW
CONECT      CAW    3 CAR  NAV  H23
CONECT      H1     1 OBE
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAG
CONECT      H7     1 OBC
CONECT      H8     1 NAF
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 OXT
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAD
CONECT      H15    1 CAD
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAY
CONECT      H21    1 CAS
CONECT      H22    1 CAT
CONECT      H23    1 CAW
END   
HET    FVW             54
HETNAM     FVW (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl
HETNAM   2 FVW -amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]car
HETNAM   3 FVW bamoylamino]pentanedioic acid
FORMUL      FVW    C18 H23 F1 N4 O8

RESIDUE   FVX     43
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     3 C6   N8   C13
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    4 O9   C11  H12  H13
CONECT      C11    4 C10  N12  H14  H15
CONECT      N12    3 C11  H16  H17
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  H20
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C13  C17  H22
CONECT      C19    4 C16  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N12
CONECT      H17    1 N12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C18
END   
HET    FVX             43
HETSYN     FVX 2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl
HETSYN   2 FVX idene}amino)oxy]ethanamine
HETNAM     FVX Fluvoxamine
FORMUL      FVX    C15 H21 F3 N2 O2

RESIDUE   FVY     36
CONECT      C10    3 C08  C11  H1
CONECT      N12    3 C13  C02  C11
CONECT      C13    4 N12  C14  H2   H3
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  F18  C19
CONECT      C21    3 C14  C19  H5
CONECT      N01    3 C02  H6   H7
CONECT      C02    3 N12  N01  N03
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C11
CONECT      C05    3 C04  C06  H8
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06  H9   H10  H11
CONECT      C08    3 C10  C06  C09
CONECT      C09    4 C08  H12  H13  H14
CONECT      C11    3 C10  N12  C04
CONECT      C14    3 C13  C15  C21
CONECT      C16    3 C15  C17  H15
CONECT      F18    1 C17
CONECT      C19    3 C17  C21 CL20
CONECT     CL20    1 C19
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 N01
CONECT      H7     1 N01
CONECT      H8     1 C05
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C16
END   
HET    FVY             36
HETNAM     FVY 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-ben
HETNAM   2 FVY zimidazol-2-amine
FORMUL      FVY    C16 H15 Cl1 F1 N3

RESIDUE   FVZ     52
CONECT      OBC    1 CBB
CONECT      CBB    3 OBC  OBD  CBA
CONECT      OBD    2 CBB  H1
CONECT      CBA    4 CBB  CAZ  H2   H3
CONECT      CAZ    4 CBA  CAV  H4   H5
CONECT      CAV    4 CAZ  CAW  NAU  H6
CONECT      CAW    3 CAV  OAY  OAX
CONECT      OAY    1 CAW
CONECT      OAX    2 CAW  H7
CONECT      NAU    3 CAV  CAA  H8
CONECT      CAA    3 NAU  OAT  N
CONECT      OAT    1 CAA
CONECT      N      3 CAA  CA   H9
CONECT      CA     4 N    C    CB   H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H11
CONECT      O      1 C
CONECT      CB     4 CA   CAM  H12  H13
CONECT      CAM    4 CB   CAL  H14  H15
CONECT      CAL    4 CAM  CAJ  H16  H17
CONECT      CAJ    3 CAL  OAK  NAI
CONECT      OAK    1 CAJ
CONECT      NAI    3 CAJ  CAC  H18
CONECT      CAC    3 NAI  CAB  CAE
CONECT      CAB    3 CAC  CAD  H19
CONECT      CAD    3 CAB  CAF  H20
CONECT      CAF    3 CAD  FAH  CAG
CONECT      FAH    1 CAF
CONECT      CAG    3 CAF  CAE  H21
CONECT      CAE    3 CAC  CAG  H22
CONECT      H1     1 OBD
CONECT      H2     1 CBA
CONECT      H3     1 CBA
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAV
CONECT      H7     1 OAX
CONECT      H8     1 NAU
CONECT      H9     1 N
CONECT      H10    1 CA
CONECT      H11    1 OXT
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 NAI
CONECT      H19    1 CAB
CONECT      H20    1 CAD
CONECT      H21    1 CAG
CONECT      H22    1 CAE
END   
HET    FVZ             52
HETNAM     FVZ (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidany
HETNAM   2 FVZ l-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]penta
HETNAM   3 FVZ nedioic acid
FORMUL      FVZ    C18 H22 F1 N3 O8

RESIDUE   FW1     65
CONECT      CAA    4 CAB  CAH  CAQ  HAA
CONECT      CAB    4 CAA  CAC  CAL  HAB
CONECT      CAC    3 CAB  CAD  CAN
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    4 CAD  CAF  CAI  CAO
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAG    4 CAF  CAH  OAW  HAG
CONECT      CAH    4 CAA  CAG  OAR  HAH
CONECT      CAI    4 CAE  CAJ  OAY  HAI
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAF  CAJ  CAT
CONECT      CAL    4 CAB  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAC  CAM  CAP  HAN
CONECT      CAO    4 CAE  HAO HAOA HAOB
CONECT      CAP    4 CAN  OAS  HAP HAPA
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      OAR    2 CAH HOAR
CONECT      OAS    2 CAP  CAZ
CONECT      CAT    4 CAK  CAU  CAV  HAT
CONECT      CAU    4 CAT  HAU HAUA HAUB
CONECT      CAV    4 CAT  OAX  HAV HAVA
CONECT      OAW    2 CAG HOAW
CONECT      OAX    2 CAV  CBA
CONECT      OAY    2 CAI HOAY
CONECT      CAZ    4 OAS  HAZ HAZA HAZB
CONECT      CBA    3 OAX  CBB  OBC
CONECT      CBB    4 CBA  HBB HBBA HBBB
CONECT      OBC    1 CBA
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HOAW    1 OAW
CONECT     HOAY    1 OAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    FW1             65
HETSYN     FW1 (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-
HETSYN   2 FW1 9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a
HETSYN   3 FW1 -decahydr odicyclopenta[a,d][8]annulen-3-yl]propyl acet
HETSYN   4 FW1 ate
HETNAM     FW1 Fusicoccin A aglycone
FORMUL      FW1    C23 H36 O6

RESIDUE   FW2     22
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   O3
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   O4   H1
CONECT      C5     4 C4   C6   O5   H
CONECT      C6     4 C5   O6   H4   H3
CONECT      O1     2 C1   H11
CONECT      O2     1 C1
CONECT      O4     2 C4   H6
CONECT      O5     2 C5   H5
CONECT      O6     2 C6   H2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H1     1 C4
CONECT      H      1 C5
CONECT      H4     1 C6
CONECT      H3     1 C6
CONECT      H11    1 O1
CONECT      H6     1 O4
CONECT      H5     1 O5
CONECT      H2     1 O6
CONECT      O3     1 C2
END   
HET    FW2             22
HETNAM     FW2 L-2-keto-3deoxy-gluconate
FORMUL      FW2    C6 H10 O6

RESIDUE   FW4     48
CONECT      C10    4 C09  H1   H2   H3
CONECT      C13    3 C11  C14  H4
CONECT      C21    4 C22  N20  H5   H6
CONECT      C22    4 C21  N17  H7   H8
CONECT      C24    3 C23  C25  H9
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C25
CONECT      C03    3 C02  C04  H10
CONECT      C04    3 C03  C05  C23
CONECT      C05    4 C04  N06  H11  H12
CONECT      N06    3 C05  C07  C16
CONECT      C07    3 N06  C08  C14
CONECT      C08    3 C07  C09  H13
CONECT      C09    3 C10  C08  C11
CONECT      C11    3 C13  C09  C12
CONECT      C12    4 C11  H14  H15  H16
CONECT      C14    3 C13  C07  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N06  N15  N17
CONECT      N17    3 C22  C16  C18
CONECT      C18    4 N17  C19  H17  H18
CONECT      C19    4 C18  N20  H19  H20
CONECT      N20    3 C21  C19  H21
CONECT      C23    3 C24  C04  H23
CONECT      C25    3 C24  C02  F26
CONECT      F26    1 C25
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C03
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C08
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N20
CONECT      H23    1 C23
END   
HET    FW4             48
HETNAM     FW4 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(pip
HETNAM   2 FW4 erazin-1-yl)-1H-benzimidazole
FORMUL      FW4    C20 H22 Cl1 F1 N4

RESIDUE   FW5     17
CONECT      C      4 O    H1   H2   H3
CONECT      O      2 C    C1
CONECT      C1     4 O    C2   H4   H5
CONECT      C2     4 C1   C3   O1   H6
CONECT      C3     4 C2   O2   H7   H8
CONECT      O1     2 C2   H9
CONECT      O2     2 C3   H10
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 O1
CONECT      H10    1 O2
END   
HET    FW5             17
HETNAM     FW5 (2~{S})-3-methoxypropane-1,2-diol
FORMUL      FW5    C4 H10 O3

RESIDUE   FW6     24
CONECT      C06    3 C07  C13  O05
CONECT      C07    3 C06  C08  H1
CONECT      C08    3 C07  C09  H2
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C09  C11  C13
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  H6   H7   H8
CONECT      C13    3 C06  C10  H9
CONECT      O01    1 P02
CONECT      O03    2 P02  H11
CONECT      O04    2 P02  H10
CONECT      O05    2 C06  P02
CONECT      P02    4 O01  O03  O04  O05
CONECT      H1     1 C07
CONECT      H2     1 C08
CONECT      H3     1 C09
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
xxCONECT      H11    1 O03
xxCONECT      H10    1 O04
END   
HET    FW6             24
HETNAM     FW6 (3-ethylphenyl) dihydrogen phosphate
FORMUL      FW6    C8 H11 O4 P1

RESIDUE   FW7     42
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C23
CONECT      C6     4 C5   N7   H2   H3
CONECT      C8     3 N17  N7   N9
CONECT      C10    3 C11  C16  N9
CONECT      C13    3 C15  C12 CL14
CONECT      C15    3 C13  C16  H4
CONECT      C21    4 C22  N20  H5   H6
CONECT      C22    4 C21  N17  H7   H8
CONECT      C24    3 C2   C23 CL25
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C16    3 C10  C15  N7
CONECT      C18    4 C19  N17  H11  H12
CONECT      C19    4 C18  N20  H13  H14
CONECT      C2     3 C24  C3   F1
CONECT      C23    3 C5   C24  H15
CONECT      C3     3 C4   C2   H16
CONECT      F1     1 C2
CONECT      N17    3 C8   C22  C18
CONECT      N20    3 C21  C19  H17
CONECT      N7     3 C6   C8   C16
CONECT      N9     2 C8   C10
CONECT     CL14    1 C13
CONECT     CL25    1 C24
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C15
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C3
CONECT      H17    1 N20
END   
HET    FW7             42
HETNAM     FW7 6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperaz
HETNAM   2 FW7 in-1-yl)-1H-benzimidazole
FORMUL      FW7    C18 H17 Cl2 F1 N4

RESIDUE   FW8     81
CONECT      OBT    1 CBM
CONECT      CBM    3 OBT  NBS  CBH
CONECT      NBS    3 CBM  CBR  CBN
CONECT      CBR    4 NBS  CBQ  H1   H2
CONECT      CBQ    4 CBR  CBP  H3   H4
CONECT      CBP    4 CBQ  CBO  H5   H6
CONECT      CBO    4 CBP  CBN  H7   H8
CONECT      CBN    4 NBS  CBO  CBG  H9
CONECT      CBG    3 CBN  CBH  CBF
CONECT      CBH    3 CBM  CBG  CBI
CONECT      CBI    3 CBH  CBJ  H10
CONECT      CBJ    3 CBI  CBK  H11
CONECT      CBK    3 CBJ  CBF  H12
CONECT      CBF    3 CBG  CBK  NBE
CONECT      NBE    3 CBF  CBC  H13
CONECT      CBC    3 NBE  OBL  NBD
CONECT      OBL    1 CBC
CONECT      NBD    3 CBC  CAY  H14
CONECT      CAY    3 NBD  CAX  NBB
CONECT      CAX    3 CAY  CAW  H15
CONECT      NBB    2 CAY  CAZ
CONECT      CAZ    3 NBB  CBA  H16
CONECT      CBA    3 CAZ  CAW  H17
CONECT      CAW    3 CAX  CBA  CAS
CONECT      CAS    3 CAW  CAR  NAV
CONECT      CAR    3 CAS  NAT  H18
CONECT      NAV    2 CAS  NAU
CONECT      NAU    2 NAV  NAT
CONECT      NAT    3 CAR  NAU  CAQ
CONECT      CAQ    4 NAT  CAP  H19  H20
CONECT      CAP    4 CAQ  NAO  H21  H22
CONECT      NAO    3 CAP  CAG  H23
CONECT      CAG    3 NAO  CAH  CAF
CONECT      CAH    3 CAG  CAM  CAI
CONECT      CAM    4 CAH  CAL  H24  H25
CONECT      CAL    4 CAM  CAK  H26  H27
CONECT      CAK    4 CAL  CAJ  H28  H29
CONECT      CAJ    4 CAK  CAI  H30  H31
CONECT      CAI    3 CAH  CAJ  NAN
CONECT      NAN    2 CAI  CAE
CONECT      CAE    3 NAN  CAF  CAD
CONECT      CAF    3 CAG  CAE  CAA
CONECT      CAA    3 CAF  CAB  H32
CONECT      CAB    3 CAA  CAC  H33
CONECT      CAC    3 CAB  CAD  H34
CONECT      CAD    3 CAE  CAC  H35
CONECT      H1     1 CBR
CONECT      H2     1 CBR
CONECT      H3     1 CBQ
CONECT      H4     1 CBQ
CONECT      H5     1 CBP
CONECT      H6     1 CBP
CONECT      H7     1 CBO
CONECT      H8     1 CBO
CONECT      H9     1 CBN
CONECT      H10    1 CBI
CONECT      H11    1 CBJ
CONECT      H12    1 CBK
CONECT      H13    1 NBE
CONECT      H14    1 NBD
CONECT      H15    1 CAX
CONECT      H16    1 CAZ
CONECT      H17    1 CBA
CONECT      H18    1 CAR
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 NAO
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H28    1 CAK
CONECT      H29    1 CAK
CONECT      H30    1 CAJ
CONECT      H31    1 CAJ
CONECT      H32    1 CAA
CONECT      H33    1 CAB
CONECT      H34    1 CAC
CONECT      H35    1 CAD
END   
HET    FW8             81
HETNAM     FW8 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro
HETNAM   2 FW8 -1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4
HETNAM   3 FW8 -tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]
HETNAM   4 FW8 pyridin-2-yl]urea
FORMUL      FW8    C35 H35 N9 O2

RESIDUE   FW9     44
CONECT      N12    3 C11 H121 H122
CONECT      C17    3 C16  C18  C25
CONECT      C20    3 C24  C19  O21
CONECT      C22    4 O21  O23 H221 H222
CONECT      C24    3 C20  C25  O23
CONECT      C26    3 C09  C14 H261
CONECT      C01    4 O02 H011 H013 H012
CONECT      C03    3 C04  C08  O02
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C03  C07 H081
CONECT      C09    3 C26  C05  N10
CONECT      C11    3 N12  N10  N13
CONECT      C14    3 C26  N13  N15
CONECT      C16    4 C17  N15 H161 H162
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C20  C18 H191
CONECT      C25    3 C17  C24 H251
CONECT      N10    2 C09  C11
CONECT      N13    2 C11  C14
CONECT      N15    3 C14  C16 H151
CONECT      O02    2 C01  C03
CONECT      O21    2 C20  C22
CONECT      O23    2 C22  C24
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H011    1 C01
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H151    1 N15
END   
HET    FW9             44
HETNAM     FW9 N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyri
HETNAM   2 FW9 midine-2,4-diamine
FORMUL      FW9    C19 H18 N4 O3

RESIDUE   FWA     66
CONECT      N1     3 C5   C2   C3
CONECT      N3     3 C11  C12  C16
CONECT      C4     4 N    C3   H1   H2
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   CL
CONECT      C8     3 C7   C9   H4
CONECT      C10    3 C5   C9   N2
CONECT      C13    4 C15  C12  C14  C16
CONECT      C15    4 C13  N4   H5   H6
CONECT      C17    4 C18  N5   H7   H8
CONECT      C20    3 C21  C22  C19
CONECT      C21    4 C20  H9   H10  H11
CONECT      C22    3 C20  C23  F
CONECT      C24    4 C23  H12  H13  H14
CONECT      N      3 C4   C    C1
CONECT      C      4 N    H16  H17  H18
CONECT      C1     4 N    C2   H19  H20
CONECT      C11    3 N3   N2   N5
CONECT      C12    4 N3   C13  H21  H22
CONECT      C14    4 C13  N4   H23  H24
CONECT      C16    4 N3   C13  H25  H26
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C20  C18  H27
CONECT      C2     4 N1   C1   H28  H29
CONECT      C23    3 C22  C24  C25
CONECT      C25    3 C18  C23  H30
CONECT      C3     4 N1   C4   H31  H32
CONECT      C9     3 C8   C10  N5
CONECT      F      1 C22
CONECT      N2     2 C10  C11
CONECT      N4     3 C15  C14  H33
CONECT      N5     3 C17  C11  C9
CONECT      CL     1 C7
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C19
CONECT      H28    1 C2
CONECT      H29    1 C2
CONECT      H30    1 C25
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 N4
END   
HET    FWA             66
HETNAM     FWA 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluor
HETNAM   2 FWA o-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)
HETNAM   3 FWA -1H-benzimidazole
FORMUL      FWA    C26 H32 Cl1 F1 N6

RESIDUE   FWB     27
CONECT      C4     4 C1   F7   F8   F9
CONECT      C5     3 C10  C11  C2
CONECT      C6     3 C10  C3   O12
CONECT      C10    3 C5   C6   H1
CONECT      C13    4 C11  C14  N15  H2
CONECT      C1     3 C4   C2   C3
CONECT      C11    4 C5   C13  H3   H4
CONECT      C14    4 C13  H5   H6   H7
CONECT      C2     3 C5   C1   H8
CONECT      C3     3 C6   C1   H9
CONECT      F7     1 C4
CONECT      F8     1 C4
CONECT      F9     1 C4
CONECT      N15    3 C13  H10  H11
CONECT      O12    2 C6   H13
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 N15
CONECT      H11    1 N15
CONECT      H13    1 O12
END   
HET    FWB             27
HETNAM     FWB 3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
FORMUL      FWB    C10 H12 F3 N1 O1

RESIDUE   FWC    101
CONECT      C1     3 C2   N2   N5
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   N1   N3
CONECT      C4     3 N4   N5   H1
CONECT      N1     2 C3   C6
CONECT      N2     2 C1   C6
CONECT      C5     4 C7   N5   O3   H2
CONECT      C6     3 N1   N2   H3
CONECT      C7     4 C5   C8   O1   H4
CONECT      C8     4 C7   C9   O2   H5
CONECT      C9     4 C8   C10  O3   H6
CONECT      C10    4 C9   O4   H7   H8
CONECT      C11    4 C12  N6   H9   H10
CONECT      C12    4 C11  S1   H11  H12
CONECT      C13    3 C15  N6   O5
CONECT      C14    4 C15  N7   H13  H14
CONECT      C15    4 C13  C14  H15  H16
CONECT      C16    3 C21  N7   O6
CONECT      C17    4 C19  O8   H17  H18
CONECT      C18    4 C19  H19  H20  H21
CONECT      C19    4 C17  C18  C20  C21
CONECT      C20    4 C19  H22  H23  H24
CONECT      C21    4 C16  C19  O7   H25
CONECT      C22    3 C23  O17  S1
CONECT      C23    3 C22  C25  C28
CONECT      C24    3 C25  C27  H28
CONECT      C25    3 C23  C24  H30
CONECT      C26    3 C27  C28  H32
CONECT      C27    3 C24  C26  H33
CONECT      C28    3 C23  C26  N8
CONECT      C29    4 N8   H35  H36  H37
CONECT      N3     3 C3   H38  H39
CONECT      N4     2 C2   C4
CONECT      N5     3 C1   C4   C5
CONECT      N6     3 C11  C13  H40
CONECT      N7     3 C14  C16  H41
CONECT      N8     3 C28  C29  H42
CONECT      O1     2 C7   H44
CONECT      O2     2 C8   P3
CONECT      O3     2 C5   C9
CONECT      O4     2 C10  P2
CONECT      O5     1 C13
CONECT      O6     1 C16
CONECT      O7     2 C21  H45
CONECT      O8     2 C17  P1
CONECT      O9     2 P1   P2
CONECT      O10    1 P1
CONECT      O11    2 P1   H46
CONECT      O12    1 P2
CONECT      O13    2 P2   H47
CONECT      O14    1 P3
CONECT      O15    2 P3   H48
CONECT      O16    2 P3   H49
CONECT      O17    1 C22
CONECT      P1     4 O8   O9   O10  O11
CONECT      P2     4 O4   O9   O12  O13
CONECT      P3     4 O2   O14  O15  O16
CONECT      S1     2 C12  C22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H28    1 C24
CONECT      H30    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C27
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 N3
CONECT      H39    1 N3
CONECT      H40    1 N6
CONECT      H41    1 N7
CONECT      H42    1 N8
CONECT      H44    1 O1
CONECT      H45    1 O7
xxCONECT      H46    1 O11
xxCONECT      H47    1 O13
xxCONECT      H48    1 O15
xxCONECT      H49    1 O16
END   
HET    FWC            101
HETNAM     FWC N-Methylanthraniloyl-CoA
FORMUL      FWC    C29 H43 N8 O17 P3 S1

RESIDUE   FWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    FWD             23
HETSYN     FWD FLUORO-WILLARDIINE
HETNAM     FWD 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-
HETNAM   2 FWD 1-YL)-PROPIONIC ACID
FORMUL      FWD    C7 H8 F1 N3 O4

RESIDUE   FWE    100
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  N16  O57
CONECT      C17    4 C21  C18  N16  H2
CONECT      C21    3 C17  N22  O56
CONECT      C24    3 C23  C25  H3
CONECT      C26    3 C25  C27  C54
CONECT      C02    3 C03  C62  O01
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C61
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07  H7   H8   H9
CONECT      C09    3 C07  N10  O60
CONECT      C11    3 C12  C59  N10
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  C58
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  N20  N22
CONECT      C23    3 C24  C55  N22
CONECT      C25    3 C24  C26  H12
CONECT      C27    3 C26  N28  O53
CONECT      C29    3 C30  C50  N28
CONECT      C30    3 C29  C31  H13
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  C33  C48
CONECT      C33    3 C32  N34  O47
CONECT      C35    3 C36  C44  N34
CONECT      C36    3 C35  C37  H15
CONECT      C37    3 C36  C38  H16
CONECT      C38    3 C37  C39  C42
CONECT      C39    3 C38  O40  O41
CONECT      C42    3 C38  C44  O43
CONECT      C44    3 C35  C42  O45
CONECT      C46    4 O45  H17  H18  H19
CONECT      C48    3 C32  C50  O49
CONECT      C50    3 C29  C48  O51
CONECT      C52    4 O51  H20  H21  H22
CONECT      C54    3 C26  C55  H23
CONECT      C55    3 C23  C54  H24
CONECT      C58    3 C14  C59  H25
CONECT      C59    3 C11  C58  H26
CONECT      C61    3 C05  C62  H27
CONECT      C62    3 C02  C61  H28
CONECT      N10    3 C09  C11  H29
CONECT      N16    3 C15  C17  H30
CONECT      N20    3 C19  H31  H32
CONECT      N22    3 C21  C19  C23
CONECT      N28    3 C27  C29  H33
CONECT      N34    3 C33  C35  H34
CONECT      O01    2 C02  H35
CONECT      O40    1 C39
CONECT      O41    2 C39  H36
CONECT      O43    2 C42  H37
CONECT      O45    2 C44  C46
CONECT      O47    1 C33
CONECT      O49    2 C48  H38
CONECT      O51    2 C50  C52
CONECT      O53    1 C27
CONECT      O56    1 C21
CONECT      O57    1 C15
CONECT      O60    1 C09
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C24
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C12
CONECT      H11    1 C18
CONECT      H12    1 C25
CONECT      H13    1 C30
CONECT      H14    1 C31
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C46
CONECT      H18    1 C46
CONECT      H19    1 C46
CONECT      H20    1 C52
CONECT      H21    1 C52
CONECT      H22    1 C52
CONECT      H23    1 C54
CONECT      H24    1 C55
CONECT      H25    1 C58
CONECT      H26    1 C59
CONECT      H27    1 C61
CONECT      H28    1 C62
CONECT      H29    1 N10
CONECT      H30    1 N16
CONECT      H31    1 N20
CONECT      H32    1 N20
CONECT      H33    1 N28
CONECT      H34    1 N34
CONECT      H35    1 O01
CONECT      H36    1 O41
CONECT      H37    1 O43
CONECT      H38    1 O49
END   
HET    FWE            100
HETNAM     FWE 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxy
HETNAM   2 FWE phenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamin
HETNAM   3 FWE o]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylami
HETNAM   4 FWE no]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methox
HETNAM   5 FWE y-2-oxidanyl-benzoic acid
FORMUL      FWE    C44 H38 N6 O12

RESIDUE   FWF     68
CONECT      O3     1 S2
CONECT      S2     4 O3   O4   C20  N1
CONECT      O4     1 S2
CONECT      C20    4 S2   C23  C24  H1
CONECT      N1     3 S2   C15  H2
CONECT      C15    4 N1   C14  H3   H4
CONECT      C14    4 C15  C16  C1   H5
CONECT      C16    4 C14  H6   H7   H8
CONECT      C1     3 C14  C6   C2
CONECT      C6     3 C1   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C5   C3   C10
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      C10    3 C4   C9   C11
CONECT      C9     3 C10  C8   H13
CONECT      C8     3 C9   C7   H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C7   H16
CONECT      C7     3 C8   C12  C13
CONECT      C13    4 C7   C17  C18  H17
CONECT      C17    4 C13  H18  H19  H20
CONECT      C18    4 C13  N2   H21  H22
CONECT      N2     3 C18  S1   H23
CONECT      S1     4 N2   O1   O2   C19
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C19    4 S1   C21  C22  H24
CONECT      C21    4 C19  H25  H26  H27
CONECT      C22    4 C19  H28  H29  H30
CONECT      C23    4 C20  H31  H32  H33
CONECT      C24    4 C20  H34  H35  H36
CONECT      H1     1 C20
CONECT      H2     1 N1
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 N2
CONECT      H24    1 C19
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C24
END   
HET    FWF             68
HETNAM     FWF N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropan
HETNAM   2 FWF e-2-sulfonamide
FORMUL      FWF    C24 H36 N2 O4 S2

RESIDUE   FWG     55
CONECT      C15    4 N10  C14  H1   H2
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  N23  H4
CONECT      C24    3 N23  C25  H5
CONECT      C26    3 C25  C27  H6
CONECT      C28    3 C19  C27  H7
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N10
CONECT      C03    4 C02  C04  C09  H8
CONECT      C04    4 C03  C05  H9   H10
CONECT      C05    4 C04  C06  H11  H12
CONECT      C06    4 C05  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  C09  H17  H18
CONECT      C09    4 C03  C08  H19  H20
CONECT      N10    3 C15  C02  C11
CONECT      C11    4 N10  C12  H21  H22
CONECT      C12    4 C11  N13  H23  H24
CONECT      N13    3 C12  C14  S16
CONECT      C14    4 C15  N13  H25  H26
CONECT      S16    4 N13  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 C20  C28  S16
CONECT      N23    2 C22  C24
CONECT      C25    3 C20  C24  C26
CONECT      C27    3 C26  C28  H27
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C28
CONECT      H8     1 C03
CONECT      H9     1 C04
CONECT      H10    1 C04
CONECT      H11    1 C05
CONECT      H12    1 C05
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C27
END   
HET    FWG             55
HETNAM     FWG cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-y
HETNAM   2 FWG l}methanone
FORMUL      FWG    C21 H27 N3 O3 S1

RESIDUE   FWH     47
CONECT      C10    3 C11  C15  H6
CONECT      C13    3 C14  C12  H8
CONECT      C11    3 C10  C16  C12
CONECT      C14    3 C13  N2   C15
CONECT      C16    3 C11  C24  C9
CONECT      C19    3 C18  C15  C21
CONECT      C20    3 C21  C23  H12
CONECT      C18    3 C19  N2   C22
CONECT      C3     3 C4   C2   H3
CONECT      N2     3 C14  C18  C25
CONECT      C5     3 C4   C6   C9
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C4   C7
CONECT      C4     3 C3   C5   N1
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C13  C11  H7
CONECT      C15    3 C10  C14  C19
CONECT      C17    4 C7   H11  H10  H9
CONECT      C21    3 C19  C20  H13
CONECT      C22    3 C18  C23  H14
CONECT      C23    3 C20  C22  H15
CONECT      C24    3 C16  H16  H17
CONECT      C25    4 N2   H19  H18  H20
CONECT      C6     3 C5   C1   H4
CONECT      C7     3 N1   C17  C8
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C16  C5   C8
CONECT      H6     1 C10
CONECT      H8     1 C13
CONECT      H12    1 C20
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C12
CONECT      H11    1 C17
CONECT      H10    1 C17
CONECT      H9     1 C17
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H19    1 C25
CONECT      H18    1 C25
CONECT      H20    1 C25
CONECT      H4     1 C6
CONECT      H5     1 C8
END   
HET    FWH             47
HETNAM     FWH 9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
FORMUL      FWH    C25 H20 N2

RESIDUE   FWI     76
CONECT      C01    4 C03  O02  H1   S1
CONECT      C03    4 C01  C04  N11  H3
CONECT      C04    4 C03  C05  H4   H5
CONECT      C05    4 C04  C06  C09  H6
CONECT      C06    3 C05  N07  O10
CONECT      C08    3 C09  N07  H7
CONECT      C09    3 C05  C08  H8
CONECT      C12    3 C13  N11  O34
CONECT      C13    4 C12  C14  N18  H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C15    4 C14  C16  C17  H12
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    4 C15  H16  H17  H18
CONECT      C19    3 N18  O20  O33
CONECT      C21    4 C22  O20  H19  H20
CONECT      C22    4 C21  C23  C32  H21
CONECT      C23    4 C22  N24  H22  H23
CONECT      C25    3 N24  O26  O31
CONECT      C27    4 C28  C29  C30  O26
CONECT      C28    4 C27  H24  H25  H26
CONECT      C29    4 C27  H27  H28  H29
CONECT      C30    4 C27  H30  H31  H32
CONECT      C32    4 C22  N24  H33  H34
CONECT      N07    3 C06  C08  H35
CONECT      N11    3 C03  C12  H36
CONECT      N18    3 C13  C19  H37
CONECT      N24    3 C23  C25  C32
CONECT      O02    2 C01  H38
CONECT      O10    1 C06
CONECT      O20    2 C19  C21
CONECT      O26    2 C25  C27
CONECT      O31    1 C25
CONECT      O33    1 C19
CONECT      O34    1 C12
CONECT      H1     1 C01
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 N07
CONECT      H36    1 N11
CONECT      H37    1 N18
CONECT      H38    1 O02
CONECT      S1     4 C01  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H2
CONECT      H2     1 O3
END   
HET    FWI             76
HETNAM     FWI (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]m
HETNAM   2 FWI ethoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-ox
HETNAM   3 FWI o-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
FORMUL      FWI    C23 H38 N4 O10 S1

RESIDUE   FWJ     49
CONECT      C10    4 N09  C11  H1   H2
CONECT      N12    3 C13  C11  S15
CONECT      C13    4 N12  C14  H3   H4
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  N22  H6
CONECT      C24    3 C19  C23  C25
CONECT      C26    3 C25  C27  H7
CONECT      C28    3 C05  C29  H8
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C29
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  H10
CONECT      C05    3 C28  C04  C06
CONECT      C06    4 C05  C07  H11  H12
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C10  C07  C14
CONECT      C11    4 C10  N12  H13  H14
CONECT      C14    4 C13  N09  H15  H16
CONECT      S15    4 N12  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C27
CONECT      C19    3 C20  C24  C18
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  H17
CONECT      C25    3 C24  C26  H18
CONECT      C27    3 C26  C18  H19
CONECT      C29    3 C28  C02  H20
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C03
CONECT      H10    1 C04
CONECT      H11    1 C06
CONECT      H12    1 C06
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C29
END   
HET    FWJ             49
HETNAM     FWJ 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]pip
HETNAM   2 FWJ erazin-1-yl}ethan-1-one
FORMUL      FWJ    C21 H20 F1 N3 O3 S1

RESIDUE   FWK     34
CONECT      C5'    4 C4'  C6'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CON